
  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  7 11  1  0
 11  8  1  1
  3 12  2  0
  4 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 11 23  1  0
 15 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  8 27  1  0
  9 27  1  0
 12 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
M_1
M_761

> <Synonyms>
10-Formyltetrahydrofolate
10-Formyltetrahydrofolate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
10-Formyltetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(cc1)N(C[C@H]2CNC3=C(N2)C(=NC(=N)N3)[O-])C=O

> <MMDid>
1

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
471.14915

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
M_3
C00986
HMDB00002

> <Synonyms>
1,3-Diaminopropane
1,3-Diaminopropane
 Trimethylenediamine
 1,3-Propanediamine
 Propane-1,3-diamine
1,3-Diaminopropane

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,3-Diaminopropane

> <Canonical_Smiles>
NCCCN

> <MMDid>
2

> <Molecular_Formula>
C3H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.084398

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
 13 15  1  0
M  END
> <Source_Id>
M_4

> <Synonyms>
3-Phospho-D-glyceroyl phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Phospho-D-glyceroyl phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)C(=O)OP(=O)(O)O

> <MMDid>
3

> <Molecular_Formula>
C3H8O10P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.959274

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  5  2  1  1
  6  3  1  1
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  1 19  1  0
  7 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 15 28  1  1
 16 29  1  1
  2 30  1  0
 18 30  1  1
  3 31  1  0
 17 31  1  1
  5 32  1  0
 16 32  1  0
  4 33  1  0
 17 33  1  0
  6 34  1  0
 18 34  1  0
M  END
> <Source_Id>
M_6

> <Synonyms>
1,6-beta-D-Glucan

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1,6-beta-D-Glucan

> <Canonical_Smiles>
OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
4

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  4 10  1  0
  8 11  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  3 14  1  1
  4 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 10 21  1  1
  2 22  1  0
 12 22  1  0
 11 23  1  1
 12 23  1  1
M  END
> <Source_Id>
M_7

> <Synonyms>
1-alpha-D-Galactosyl-myo-inositol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1-alpha-D-Galactosyl-myo-inositol

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
5

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  4  9  2  0
  5  9  1  0
  7 10  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
M_8
C02918
M_1mncam_c

> <Synonyms>
1-Methylnicotinamide
1-Methylnicotinamide
1-Methylnicotinamide

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-Methylnicotinamide

> <Canonical_Smiles>
C[n+]1cccc(c1)C(=N)O

> <MMDid>
6

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
137.072037

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  1
  2  6  2  0
  4  6  1  0
  3  7  1  1
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
M_9
M_762

> <Synonyms>
L-1-Pyrroline-3-hydroxy-5-carboxylate
L-1-Pyrroline-3-hydroxy-5-carboxylate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-1-Pyrroline-3-hydroxy-5-carboxylate

> <Canonical_Smiles>
O[C@H]1C[C@@H](N=C1)C(=O)O

> <MMDid>
7

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_10
M_763

> <Synonyms>
1-Pyrroline-5-carboxylate
1-Pyrroline-5-carboxylate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
1-Pyrroline-5-carboxylate

> <Canonical_Smiles>
[O-]C(=O)C1CCC=N1

> <MMDid>
8

> <Molecular_Formula>
C5H6NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
112.039305

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  1 16  1  0
  4 19  1  0
 10 19  1  0
  6 20  1  1
  7 21  1  1
 17 22  1  0
 18 22  2  0
 20 22  1  0
 21 22  1  0
M  END
> <Source_Id>
M_11

> <Synonyms>
2',3'-Cyclic AMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2',3'-Cyclic AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@@H]4OP(=O)(O)O[C@H]34

> <MMDid>
9

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1 12  1  0
  2 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
 13 15  1  0
M  END
> <Source_Id>
M_12

> <Synonyms>
2,3-Disphospho-D-glycerate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2,3-Disphospho-D-glycerate

> <Canonical_Smiles>
OC(=O)[C@H](COP(=O)(O)O)OP(=O)(O)O

> <MMDid>
10

> <Molecular_Formula>
C3H8O10P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.959274

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  1  6  1  0
  5  8  1  0
  8  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
  4 13  1  0
 10 14  1  0
  3 15  2  0
  7 15  1  0
  4 16  1  0
 11 16  1  0
  3 17  1  0
 10 17  1  0
 12 17  1  1
  6 18  1  0
  6 19  2  0
  8 20  1  1
  9 21  1  1
 11 22  2  0
 13 23  1  0
 13 24  2  0
  2 28  1  0
  5 29  1  0
 12 29  1  0
 25 30  1  0
 26 30  1  0
 27 30  2  0
 28 30  1  0
M  END
> <Source_Id>
M_13

> <Synonyms>
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate

> <Canonical_Smiles>
Nc1c(ncn1[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)C(=O)NC(CC(=O)O)C(=O)O

> <MMDid>
11

> <Molecular_Formula>
C13H19N4O12P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.073713

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  4  1  0
  4  5  1  0
  3  6  2  0
  3  7  1  0
  5  8  1  0
  3 10  1  0
  9 11  1  0
  6 12  1  0
  8 12  1  1
  6 13  1  0
  9 13  2  0
  7 14  2  0
  9 14  1  0
  4 15  1  1
  5 16  1  1
  7 17  1  0
  1 21  1  0
  2 22  1  0
  8 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source_Id>
M_14

> <Synonyms>
2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine

> <Canonical_Smiles>
Nc1nc(O)c(N)c(N[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)n1

> <MMDid>
12

> <Molecular_Formula>
C9H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.073652

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  1  5  2  0
  3  6  1  0
  3  7  2  0
M  END
> <Source_Id>
M_16

> <Synonyms>
2-Aminomalonate semialdehyde

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Aminomalonate semialdehyde

> <Canonical_Smiles>
N[C@H](C=O)C(=O)O

> <MMDid>
13

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  2  0
  4  7  2  0
  4  8  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_17

> <Synonyms>
L-2-Amino-3-oxobutanoate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-2-Amino-3-oxobutanoate

> <Canonical_Smiles>
CC(=O)[C@@H](N)C(=O)[O-]

> <MMDid>
14

> <Molecular_Formula>
C4H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
116.03422

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  5 13  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  1
 11 16  1  1
 12 17  1  0
 12 18  2  0
  6 22  1  0
 19 23  1  0
 20 23  1  0
 21 23  2  0
 22 23  1  0
M  END
> <Source_Id>
M_18

> <Synonyms>
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)C(=O)CNc1ccccc1C(=O)O

> <MMDid>
15

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
  4  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  1  1
  7 12  1  0
  7 13  2  0
  2 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  1  0
M  END
> <Source_Id>
M_19
M_769

> <Synonyms>
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)CC(=O)C(=O)O

> <MMDid>
16

> <Molecular_Formula>
C7H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.024637

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  1
  5 10  1  1
  6 11  1  1
M  END
> <Source_Id>
M_20

> <Synonyms>
2-Deoxy-D-glucose

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Deoxy-D-glucose

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)CC=O

> <MMDid>
17

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
M_21
M_770
C00966
2-DEHYDROPANTOATE
DB03795

> <Synonyms>
2-Dehydropantoate
2-Dehydropantoate
2-Dehydropantoate
2-dehydropantoate
2-Dehydropantoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-Dehydropantoate

> <Canonical_Smiles>
CC(C)(CO)C(=O)C(=O)O

> <MMDid>
18

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  2  7  2  0
  4  8  1  1
  5  9  1  1
  6 10  1  1
  3 14  1  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  1  0
M  END
> <Source_Id>
M_22

> <Synonyms>
2-Deoxy-D-glucose 6-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Deoxy-D-glucose 6-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)CC=O

> <MMDid>
19

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  1
  4 11  1  0
  5 11  1  0
  5 12  1  0
  8 13  1  0
  9 13  1  0
 10 13  2  0
 12 13  1  0
M  CHG  2   8  -1   9  -1
M  END
> <Source_Id>
M_23

> <Synonyms>
2-Deoxy-D-ribose 1-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1OC(C[C@H]1O)OP(=O)([O-])[O-]

> <MMDid>
20

> <Molecular_Formula>
C5H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
212.007494

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  5  1  0
  2  6  2  0
  4  7  1  1
  5  8  1  1
  3 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Source_Id>
M_24

> <Synonyms>
2-Deoxy-D-ribose 5-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 5-phosphate

> <Canonical_Smiles>
O[C@H](CC=O)[C@@H](O)COP(=O)(O)O

> <MMDid>
21

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  1  0
  4  7  2  0
M  END
> <Source_Id>
M_25
M_591

> <Synonyms>
2-Hydroxybutyrate
2-Hydroxybutyrate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
2-Hydroxybutyrate

> <Canonical_Smiles>
CC[C@@H](O)C(=O)O

> <MMDid>
22

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
M  END
> <Source_Id>
M_26

> <Synonyms>
2-Hydroxy-hexadecanal

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Hydroxy-hexadecanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C=O

> <MMDid>
23

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  5  2  0
  4  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  END
> <Source_Id>
M_27
C02631

> <Synonyms>
2-Isopropylmaleate
2-Isopropylmaleate
 beta-Isopropylmaleate

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Isopropylmaleate

> <Canonical_Smiles>
CC(C)\C(=C\C(=O)O)\C(=O)O

> <MMDid>
24

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  5  8  2  0
  1  9  1  0
  3  9  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
M_28
C01180

> <Synonyms>
2-keto-4-methylthiobutyrate
4-Methylthio-2-oxobutanoic acid

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
2-keto-4-methylthiobutyrate

> <Canonical_Smiles>
CSCCC(=O)C(=O)[O-]

> <MMDid>
25

> <Molecular_Formula>
C5H7O3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
147.011042

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  4  8  2  0
  4  9  1  0
  6  9  2  0
  3 15  1  0
 10 17  1  0
 11 17  1  0
 12 17  2  0
 16 17  1  0
 13 18  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
M  END
> <Source_Id>
M_29
C04752
AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP

> <Synonyms>
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate
 4-Amino-2-methyl-5-diphosphomethylpyrimidine
4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1

> <MMDid>
26

> <Molecular_Formula>
C6H11N3O7P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.007226

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  6  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  5  9  1  0
  7  9  1  0
M  END
> <Source_Id>
M_30
M_592

> <Synonyms>
2-methylbutyl acetate
2-methylbutyl acetate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
2-methylbutyl acetate

> <Canonical_Smiles>
CCC(C)COC(=O)C

> <MMDid>
27

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source_Id>
M_31
M_593
M_775
C02223

> <Synonyms>
2-methylbutyraldehyde
2-methylbutyraldehyde
2-methylbutyraldehyde
2-Methylbutanal
 2-Methylbutyraldehyde

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-methylbutyraldehyde

> <Canonical_Smiles>
CCC(C)C=O

> <MMDid>
28

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
  4  6  1  0
M  END
> <Source_Id>
M_32
M_594
M_776
CPD-7033

> <Synonyms>
2-methyl-1-butanol
2-methyl-1-butanol
2-methyl-1-butanol
2-methylbutanol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-methyl-1-butanol

> <Canonical_Smiles>
CCC(C)CO

> <MMDid>
29

> <Molecular_Formula>
C5H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.088815

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  2  0
M  END
> <Source_Id>
M_33
M_595
M_778
CPD-7000

> <Synonyms>
2-methylpropanal
2-methylpropanal
2-methylpropanal
isobutanal

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-methylpropanal

> <Canonical_Smiles>
CC(C)C=O

> <MMDid>
30

> <Molecular_Formula>
C4H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.057515

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  4  7  2  0
M  CHG  1   6  -1
M  END
> <Source_Id>
M_34
M_779
C00109
M_2obut_c

> <Synonyms>
2-Oxobutanoate
2-Oxobutanoate
2-Oxobutanoate
2-Oxobutanoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxobutanoate

> <Canonical_Smiles>
CCC(=O)C(=O)[O-]

> <MMDid>
31

> <Molecular_Formula>
C4H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
101.023321

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
M_35
M_780
C00322
HMDB00225
2K-ADIPATE

> <Synonyms>
2-Oxoadipate
2-Oxoadipate
2-Oxoadipate
 2-Oxoadipic acid
Oxoadipic acid
alpha-ketoadipate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Oxoadipate

> <Canonical_Smiles>
OC(=O)CCCC(=O)C(=O)O

> <MMDid>
32

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  END
> <Source_Id>
M_36

> <Synonyms>
D-Glycerate 2-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Glycerate 2-phosphate

> <Canonical_Smiles>
OC[C@H](OP(=O)(O)O)C(=O)O

> <MMDid>
33

> <Molecular_Formula>
C3H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.992942

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
M_37
M_596
M_781
C05853
CPD-7035
D00192
DB02192

> <Synonyms>
2-phenylethanol
2-phenylethanol
2-phenylethanol
Phenylethyl alcohol
 Phenethyl alcohol
 2-phenylethanol
2-phenylethanol
Phenylethyl alcohol (USP)
2-Phenyl-Ethanol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
2-phenylethanol

> <Canonical_Smiles>
OCCc1ccccc1

> <MMDid>
34

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
  9 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_38
M_783
M_1086

> <Synonyms>
3-(4-Hydroxyphenyl)pyruvate
3-(4-Hydroxyphenyl)pyruvate
3-(4-Hydroxyphenyl)pyruvate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
3-(4-Hydroxyphenyl)pyruvate

> <Canonical_Smiles>
Oc1ccc(CC(=O)C(=O)[O-])cc1

> <MMDid>
35

> <Molecular_Formula>
C9H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
179.033886

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  7  1  0
  6  7  1  0
  6  8  1  0
  5 10  1  0
  5 11  2  0
  9 11  1  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  9 14  2  0
  3 17  1  0
  4 18  1  0
  8 18  1  0
  7 19  1  1
 15 20  1  0
 16 20  2  0
 17 20  1  0
 19 20  1  0
M  END
> <Source_Id>
M_39

> <Synonyms>
3',5'-Cyclic CMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3',5'-Cyclic CMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2O[C@H]3COP(=O)(O)O[C@@H]3[C@@H]2O

> <MMDid>
36

> <Molecular_Formula>
C9H12N3O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.041289

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  2 18  1  0
  6 19  1  0
  7 19  1  0
  5 20  1  0
 16 21  1  0
 17 21  2  0
 18 21  1  0
 20 21  1  0
M  END
> <Source_Id>
M_40

> <Synonyms>
3',5'-Cyclic dAMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3',5'-Cyclic dAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3C[C@H]4OP(=O)(O)OC[C@@H]4O3

> <MMDid>
37

> <Molecular_Formula>
C10H12N5O5P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.057607

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
 10 14  2  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  8 17  2  0
  1 20  1  0
  3 21  1  0
  9 21  1  0
  6 22  1  1
 18 23  1  0
 19 23  2  0
 20 23  1  0
 22 23  1  0
M  END
> <Source_Id>
M_41

> <Synonyms>
3',5'-Cyclic GMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3',5'-Cyclic GMP

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3O)c2N1

> <MMDid>
38

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.047437

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  2 11  1  0
  8 11  1  0
  2 12  2  0
  9 12  1  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  9 16  2  0
  1 19  1  0
  4 20  1  0
 10 20  1  0
  7 21  1  1
 17 22  1  0
 18 22  2  0
 19 22  1  0
 21 22  1  0
M  END
> <Source_Id>
M_42

> <Synonyms>
3',5'-Cyclic IMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3',5'-Cyclic IMP

> <Canonical_Smiles>
O[C@H]1[C@H]2OP(=O)(O)OC[C@@H]2O[C@@H]1n3cnc4C(=O)N=CNc34

> <MMDid>
39

> <Molecular_Formula>
C10H11N4O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.036538

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  2  10  -1  12  -1
M  END
> <Source_Id>
M_43

> <Synonyms>
3-Carboxy-2-hydroxy-4-methylpentanoate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Carboxy-2-hydroxy-4-methylpentanoate

> <Canonical_Smiles>
CC(C)[C@H]([C@H](O)C(=O)[O-])C(=O)[O-]

> <MMDid>
40

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
174.051727

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  3  7  1  0
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
M  CHG  2   9  -1  11  -1
M  END
> <Source_Id>
M_44
M_597
M_784

> <Synonyms>
3-Carboxy-3-hydroxy-4-methylpentanoate
3-Carboxy-3-hydroxy-4-methylpentanoate
3-Carboxy-3-hydroxy-4-methylpentanoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
3-Carboxy-3-hydroxy-4-methylpentanoate

> <Canonical_Smiles>
CC(C)C(O)(CC(=O)[O-])C(=O)[O-]

> <MMDid>
41

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
174.051727

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  2  10  -1  12  -1
M  END
> <Source_Id>
M_45
M_785

> <Synonyms>
3-Carboxy-4-methyl-2-oxopentanoate
3-Carboxy-4-methyl-2-oxopentanoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
3-Carboxy-4-methyl-2-oxopentanoate

> <Canonical_Smiles>
CC(C)[C@@H](C(=O)[O-])C(=O)C(=O)[O-]

> <MMDid>
42

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
172.036077

$$$$

  SciTegic01210910582D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 23 24  1  0
  1 27  1  0
  2 27  1  0
 13 27  2  0
  3 28  1  0
 14 28  1  0
 15 28  2  0
  4 29  1  0
 16 29  1  0
 17 29  2  0
  5 30  1  0
 18 30  1  0
 19 30  2  0
  6 31  1  0
 20 31  1  0
 21 31  2  0
  7 32  1  0
 22 32  1  0
 23 32  2  0
 24 33  1  0
 25 33  2  0
 25 34  1  0
 26 34  2  0
 26 35  1  0
 33 36  1  0
 35 36  2  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
M  END
> <Source_Id>
M_46
M_786
C05200
HMDB01063

> <Synonyms>
3-Hexaprenyl-4,5-dihydroxybenzoate
3-Hexaprenyl-4,5-dihydroxybenzoate
3-Hexaprenyl-4,5-dihydroxybenzoate
3-Hexaprenyl-4,5-Dihydroxybenzoic acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hexaprenyl-4,5-dihydroxybenzoate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1cc(cc(O)c1O)C(=O)O)\C)\C)\C)\C)\C)C

> <MMDid>
43

> <Molecular_Formula>
C37H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.40221

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
M  CHG  1  12  -1
M  END
> <Source_Id>
M_47

> <Synonyms>
3-Dehydroquinate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Dehydroquinate

> <Canonical_Smiles>
O[C@H]1C[C@@](O)(CC(=O)[C@@H]1O)C(=O)[O-]

> <MMDid>
44

> <Molecular_Formula>
C7H9O6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
189.039366

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  1
  6 10  1  1
  7 11  2  0
  7 12  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_48

> <Synonyms>
3-Dehydroshikimate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Dehydroshikimate

> <Canonical_Smiles>
O[C@H]1CC(=CC(=O)[C@@H]1O)C(=O)[O-]

> <MMDid>
45

> <Molecular_Formula>
C7H7O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
171.028801

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  2  0
M  END
> <Source_Id>
M_49

> <Synonyms>
3-Dehydrosphinganine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Dehydrosphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)[C@H](N)CO

> <MMDid>
46

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
M_50
C00632
HMDB01476
3-HYDROXY-ANTHRANILATE
DB03644

> <Synonyms>
3-Hydroxyanthranilate
3-Hydroxyanthranilate
 3-Hydroxyanthranilic acid
3-Hydroxyanthranilic acid
3-hydroxy-anthranilate
3-Hydroxyanthranilic Acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3-Hydroxyanthranilate

> <Canonical_Smiles>
Nc1c(O)cccc1C(=O)O

> <MMDid>
47

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  8  2  0
  7  8  1  0
  4  9  2  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 10 11  1  0
  5 12  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  6 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  1  0
M  END
> <Source_Id>
M_51
INDOLE-3-GLYCEROL-P
DB04143

> <Synonyms>
C'-(3-Indolyl)-glycerol 3-phosphate
indole-3-glycerol-phosphate
Indole-3-Glycerol Phosphate

> <Source>
Yeast_Jamboree
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
C'-(3-Indolyl)-glycerol 3-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)c1c[nH]c2ccccc12

> <MMDid>
48

> <Molecular_Formula>
C11H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.055876

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  8 13  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
M_52

> <Synonyms>
3-isopropylmalate-methyl-ester

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-isopropylmalate-methyl-ester

> <Canonical_Smiles>
COC(=O)C(O)C(C(C)C)C(=O)[O-]

> <MMDid>
49

> <Molecular_Formula>
C8H13O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
189.075751

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  6  2  0
M  END
> <Source_Id>
M_53
M_598
M_788
C07329
HMDB06478
CPD-7031

> <Synonyms>
3-Methylbutanal
3-Methylbutanal
3-Methylbutanal
3-Methylbutanal
 Isovaleraldehyde
Iso-Valeraldehyde
3-methylbutanal

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methylbutanal

> <Canonical_Smiles>
CC(C)CC=O

> <MMDid>
50

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_54
M_789
C00141
M_3mob_c
M_3mob_m

> <Synonyms>
3-Methyl-2-oxobutanoate
3-Methyl-2-oxobutanoate
3-Methyl-2-oxobutanoic acid
3-Methyl-2-oxobutanoate
3-Methyl-2-oxobutanoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methyl-2-oxobutanoate

> <Canonical_Smiles>
CC(C)C(=O)C(=O)[O-]

> <MMDid>
51

> <Molecular_Formula>
C5H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
115.038971

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6  9  2  0
M  END
> <Source_Id>
M_55
M_599
M_790
C06008
LMFA01020280

> <Synonyms>
(S)-3-Methyl-2-oxopentanoate
(S)-3-Methyl-2-oxopentanoate
(S)-3-Methyl-2-oxopentanoate
(3R)-3-Methyl-2-oxopentanoic acid
 (R)-2-Oxo-3-methylpentanoic acid
 (R)-2-Oxo-3-methylpentanoate
LMFA01020280

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Methyl-2-oxopentanoate

> <Canonical_Smiles>
CC[C@@H](C)C(=O)C(=O)O

> <MMDid>
52

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 23 24  1  0
 25 26  1  0
  1 28  1  0
  2 28  1  0
 13 28  2  0
  3 29  1  0
 14 29  1  0
 15 29  2  0
  4 30  1  0
 16 30  1  0
 17 30  2  0
  5 31  1  0
 18 31  1  0
 19 31  2  0
  6 32  1  0
 20 32  1  0
 21 32  2  0
  7 33  1  0
 22 33  1  0
 23 33  2  0
 24 34  1  0
 27 34  2  0
 25 35  2  0
 27 35  1  0
 26 36  2  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  2  0
M  END
> <Source_Id>
M_56
M_791
C13425

> <Synonyms>
3-Hexaprenyl-4-hydroxybenzoate
3-Hexaprenyl-4-hydroxybenzoate
3-Hexaprenyl-4-hydroxybenzoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hexaprenyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1cc(ccc1O)C(=O)O)\C)\C)\C)\C)\C)C

> <MMDid>
53

> <Molecular_Formula>
C37H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.407295

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  END
> <Source_Id>
M_57

> <Synonyms>
3-Phospho-D-glycerate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Phospho-D-glycerate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)C(=O)O

> <MMDid>
54

> <Molecular_Formula>
C3H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.992942

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  1 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  3   5  -1   7  -1   8  -1
M  END
> <Source_Id>
M_58

> <Synonyms>
3-Phosphohydroxypyruvate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Phosphohydroxypyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
55

> <Molecular_Formula>
C3H2O7P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
180.95217

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  2  0
  2  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  1
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
  4 19  1  0
  6 19  1  1
  7 20  1  1
 16 21  1  0
 17 21  1  0
 18 21  2  0
 20 21  1  0
M  END
> <Source_Id>
M_59

> <Synonyms>
5-O-(1-Carboxyvinyl)-3-phosphoshikimate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-O-(1-Carboxyvinyl)-3-phosphoshikimate

> <Canonical_Smiles>
O[C@@H]1[C@H](CC(=C[C@@H]1OP(=O)(O)O)C(=O)O)OC(=C)C(=O)O

> <MMDid>
56

> <Molecular_Formula>
C10H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.024637

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
  9 19  2  0
  3 20  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 20 22  1  0
 13 23  2  0
 21 23  1  0
 15 24  1  0
 21 24  2  0
 14 25  1  0
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
  6 28  1  0
 17 28  1  0
 22 28  1  0
 23 28  1  0
  7 29  1  0
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  1  0
M  END
> <Source_Id>
M_60
44-DIMETHYL-CHOLESTA-812-24-TRIENOL

> <Synonyms>
4,4-dimethylcholesta-8,14,24-trienol
4,4-dimethyl-5-alpha-cholesta-8,14,24-trien-3-beta-ol

> <Source>
Yeast_Jamboree
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
4,4-dimethylcholesta-8,14,24-trienol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CC=C2C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
57

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
  9 19  2  0
 20  3  1  1
 10 20  1  0
 11 21  1  0
 22 12  1  1
 20 22  1  0
 23 13  1  1
 21 23  1  0
 15 24  1  0
 21 24  2  0
 25 14  1  1
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
 28  6  1  1
 17 28  1  0
 22 28  1  0
 23 28  1  0
 29  7  1  1
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  1  1
M  END
> <Source_Id>
M_61

> <Synonyms>
4,4-dimethylzymosterol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4,4-dimethylzymosterol

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)[C@@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC3

> <MMDid>
58

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
M_62
C02946
HMDB03681
CPD-35

> <Synonyms>
4-Acetamidobutanoate
4-Acetamidobutanoate
 N4-Acetylaminobutanoate
4-Acetamidobutanoic acid
N-acetyl-4-aminobutyrate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Acetamidobutanoate

> <Canonical_Smiles>
CC(=O)NCCCC(=O)O

> <MMDid>
59

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
M  END
> <Source_Id>
M_63
M_600
M_792
C00334
HMDB00112
4-AMINO-BUTYRATE
LMFA01100039
C00334
M_4abut_c
M_4abut_e
M_4abut_l
M_4abut_m
D00058
DB02530

> <Synonyms>
4-Aminobutanoate
4-Aminobutanoate
4-Aminobutanoate
4-Aminobutanoate
 4-Aminobutanoic acid
 4-Aminobutyrate
 4-Aminobutyric acid
 gamma-Aminobutyric acid
Gamma-Aminobutyric acid
4-aminobutyrate
LMFA01100039
4-Aminobutanoate
4-Aminobutanoate
4-Aminobutanoate
4-Aminobutanoate
4-Aminobutanoate
Gamma-Aminobutyric acid (JAN)
 Gammalon (TN)
Gamma(Amino)-Butyric Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
4-Aminobutanoate

> <Canonical_Smiles>
NCCCC(=O)O

> <MMDid>
60

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
M  END
> <Source_Id>
M_64
M_793
C00555
C02903
HMDB01080
4-AMINO-BUTYRALDEHYDE

> <Synonyms>
4-Aminobutanal
4-Aminobutanal
4-Aminobutanal
 4-Aminobutyraldehyde
 Butyraldehyde, 4-amino-
omega-Aminoaldehyde
4-Aminobutyraldehyde
4-aminobutanal

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Aminobutanal

> <Canonical_Smiles>
NCCCC=O

> <MMDid>
61

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
M_65
M_601
M_794
C00568
HMDB01392
P-AMINO-BENZOATE
D02456
DB02362

> <Synonyms>
4-Aminobenzoate
4-Aminobenzoate
4-Aminobenzoate
4-Aminobenzoate
 ABEE
 4-Aminobenzoic acid
 p-Aminobenzoate
p-Aminobenzoic acid
p-aminobenzoate
Aminobenzoic acid (USP)
 p-Aminobenzoic acid
 RVPaba lipstick (TN)
4-Aminobenzoic Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
4-Aminobenzoate

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)O

> <MMDid>
62

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  1
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
  5 16  1  0
  8 16  1  1
M  CHG  2  13  -1  15  -1
M  END
> <Source_Id>
M_66

> <Synonyms>
4-amino-4-deoxychorismate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-amino-4-deoxychorismate

> <Canonical_Smiles>
N[C@H]1C=CC(=C[C@@H]1OC(=C)C(=O)[O-])C(=O)[O-]

> <MMDid>
63

> <Molecular_Formula>
C10H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
223.046976

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  1  0
  4  8  2  0
  4  9  1  0
  6  9  1  0
  3 10  1  0
M  END
> <Source_Id>
M_67

> <Synonyms>
4-Amino-5-hydroxymethyl-2-methylpyrimidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-Amino-5-hydroxymethyl-2-methylpyrimidine

> <Canonical_Smiles>
CC1=NC=C(CO)C(=N)N1

> <MMDid>
64

> <Molecular_Formula>
C6H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.074562

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  1  0
  4  8  2  0
  4  9  1  0
  6  9  1  0
  3 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_68

> <Synonyms>
4-Amino-2-methyl-5-phosphomethylpyrimidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-Amino-2-methyl-5-phosphomethylpyrimidine

> <Canonical_Smiles>
CC1=NC=C(COP(=O)(O)O)C(=N)N1

> <MMDid>
65

> <Molecular_Formula>
C6H10N3O4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.040894

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  5  1  0
  3  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
M_69

> <Synonyms>
4-Fumarylacetoacetate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-Fumarylacetoacetate

> <Canonical_Smiles>
[O-]C(=O)CC(=O)CC(=O)\C=C\C(=O)[O-]

> <MMDid>
66

> <Molecular_Formula>
C8H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
198.015342

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  5  9  1  0
  4 10  1  0
M  END
> <Source_Id>
M_70

> <Synonyms>
4-Guanidinobutanamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-Guanidinobutanamide

> <Canonical_Smiles>
NC(=N)NCCCC(=N)O

> <MMDid>
67

> <Molecular_Formula>
C5H12N4O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.101111

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  5  8  1  0
  4  9  2  0
  4 10  1  0
M  END
> <Source_Id>
M_71
C01035
CPD-592
C01035

> <Synonyms>
4-Guanidinobutanoate
4-Guanidinobutanoate
4-guanidinobutyrate
4-Guanidinobutanoate

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Guanidinobutanoate

> <Canonical_Smiles>
NC(=N)NCCCC(=O)O

> <MMDid>
68

> <Molecular_Formula>
C5H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.085127

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
M_72
M_795
M_1099
M_4h2oglt_c
M_4h2oglt_m

> <Synonyms>
4-Hydroxy-2-oxoglutarate
4-Hydroxy-2-oxoglutarate
4-Hydroxy-2-oxoglutarate
4-Hydroxy-2-oxoglutarate
4-Hydroxy-2-oxoglutarate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxy-2-oxoglutarate

> <Canonical_Smiles>
OC(CC(=O)C(=O)[O-])C(=O)[O-]

> <MMDid>
69

> <Molecular_Formula>
C5H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
159.999692

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_73
M_796

> <Synonyms>
4-Hydroxybenzoate
4-Hydroxybenzoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
4-Hydroxybenzoate

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)[O-]

> <MMDid>
70

> <Molecular_Formula>
C7H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
137.023321

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  1
  2  6  1  0
  4  6  1  0
  3  7  1  1
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
M_74
M_799
C03651

> <Synonyms>
trans-4-Hydroxy-L-proline
trans-4-Hydroxy-L-proline
trans-4-Hydroxy-D-proline

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-4-Hydroxy-L-proline

> <Canonical_Smiles>
O[C@@H]1CN[C@H](C1)C(=O)O

> <MMDid>
71

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  1  6  1  0
  2  7  1  1
  4  8  1  0
  4  9  2  0
M  END
> <Source_Id>
M_75

> <Synonyms>
4-Hydroxy-L-threonine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-Hydroxy-L-threonine

> <Canonical_Smiles>
N[C@H]([C@@H](O)CO)C(=O)O

> <MMDid>
72

> <Molecular_Formula>
C4H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.053159

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  5  6  2  0
  4  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6  9  1  0
M  END
> <Source_Id>
M_76
C04294
THZ
DB02969

> <Synonyms>
4-Methyl-5-(2-hydroxyethyl)-thiazole
5-(2-Hydroxyethyl)-4-methylthiazole
 4-Methyl-5-(2'-hydroxyethyl)-thiazole
 4-Methyl-5-(2-hydroxyethyl)-thiazole
4-methyl-5-(beta-hydroxyethyl)thiazole
4-Methyl-5-Hydroxyethylthiazole

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Methyl-5-(2-hydroxyethyl)-thiazole

> <Canonical_Smiles>
Cc1ncsc1CCO

> <MMDid>
73

> <Molecular_Formula>
C6H9NOS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.040485

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  5  1  0
  3  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
M_77
M_4mlacac_c

> <Synonyms>
4-Maleylacetoacetate
4-Maleylacetoacetate

> <Source>
Yeast_Jamboree
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
4-Maleylacetoacetate

> <Canonical_Smiles>
[O-]C(=O)CC(=O)CC(=O)\C=C/C(=O)[O-]

> <MMDid>
74

> <Molecular_Formula>
C8H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
198.015342

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6  9  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_78
M_800
C00233
M_4mop_c
M_4mop_m

> <Synonyms>
4-Methyl-2-oxopentanoate
4-Methyl-2-oxopentanoate
4-Methyl-2-oxopentanoate
4-Methyl-2-oxopentanoate
4-Methyl-2-oxopentanoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Methyl-2-oxopentanoate

> <Canonical_Smiles>
CC(C)CC(=O)C(=O)[O-]

> <MMDid>
75

> <Molecular_Formula>
C6H9O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
129.054621

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  5  6  2  0
  4  7  2  0
  5  7  1  0
  3 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
  4 13  1  0
  6 13  1  0
M  END
> <Source_Id>
M_79
C04327
THZ-P
DB03145

> <Synonyms>
4-Methyl-5-(2-phosphoethyl)-thiazole
4-Methyl-5-(2-phosphoethyl)-thiazole
 4-Methyl-5-(2-phosphono-oxyethyl)-thiazole
4-methyl-5-(beta-hydroxyethyl)thiazole phosphate
4-Methyl-5-Hydroxyethylthiazole Phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Methyl-5-(2-phosphoethyl)-thiazole

> <Canonical_Smiles>
Cc1ncsc1CCOP(=O)(O)O

> <MMDid>
76

> <Molecular_Formula>
C6H10NO4PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.006817

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
  8 18  2  0
 19  3  1  1
  9 19  1  0
  4 20  1  0
 10 21  1  0
 12 22  1  0
 19 22  1  0
 23 11  1  1
 20 23  1  0
 13 24  1  0
 21 24  1  0
 14 25  1  0
 21 25  2  0
 15 26  1  0
 20 26  1  0
 27  5  1  1
 16 27  1  0
 22 27  1  0
 24 27  1  0
 28  6  1  1
 17 28  1  0
 23 28  1  0
 25 28  1  0
 26 29  1  1
M  END
> <Source_Id>
M_80

> <Synonyms>
4-methylzymosterol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-methylzymosterol

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C(C)[C@H]4CC3

> <MMDid>
77

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  4  7  2  0
  4  8  1  0
  3 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  CHG  3   8  -1   9  -1  10  -1
M  END
> <Source_Id>
M_83

> <Synonyms>
4-Phospho-L-aspartate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-Phospho-L-aspartate

> <Canonical_Smiles>
N[C@H](CC(=O)OP(=O)([O-])[O-])C(=O)[O-]

> <MMDid>
78

> <Molecular_Formula>
C4H5NO7P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
209.978719

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  1
  8 14  2  0
  5 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  1  0
M  END
> <Source_Id>
M_84

> <Synonyms>
D-4'-Phosphopantothenate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-4'-Phosphopantothenate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)O

> <MMDid>
79

> <Molecular_Formula>
C9H18NO8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.077006

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  7  5  1  1
  3  8  1  0
  9 10  1  0
  7 11  1  0
  1 12  1  0
  2 12  1  0
  6 12  1  0
  9 12  1  0
  4 13  1  0
 10 13  1  0
  7 14  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  1
 10 17  2  0
 11 18  1  0
 11 19  2  0
  6 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  1  0
  5 25  1  0
M  END
> <Source_Id>
M_85

> <Synonyms>
N-((R)-4-Phosphopantothenoyl)-L-cysteine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-((R)-4-Phosphopantothenoyl)-L-cysteine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)N[C@H](CS)C(=O)O

> <MMDid>
80

> <Molecular_Formula>
C12H23N2O9PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.086191

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  5 10  1  0
  1 11  1  0
  7 11  1  0
  7 12  1  0
  9 12  2  0
  8 13  2  0
  9 13  1  0
  2 14  1  0
  3 15  1  1
  4 16  1  1
  6 17  1  1
  8 18  1  0
  9 19  1  0
M  END
> <Source_Id>
M_86

> <Synonyms>
4-(1-D-Ribitylamino)-5-aminouracil

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-(1-D-Ribitylamino)-5-aminouracil

> <Canonical_Smiles>
Nc1c(O)nc(O)nc1NC[C@@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
81

> <Molecular_Formula>
C9H16N4O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.106986

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  2 11  2  0
  4 11  1  0
  2 12  1  0
  7 12  1  0
  8 12  1  1
  5 13  1  1
  6 14  1  1
  9 15  2  0
  9 16  1  0
  1 20  1  0
  3 21  1  0
  8 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source_Id>
M_87

> <Synonyms>
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

> <Canonical_Smiles>
Nc1c(ncn1[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)C(=O)O

> <MMDid>
82

> <Molecular_Formula>
C9H14N3O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.046769

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
M_88
M_602
M_801
C00430
HMDB01149
5-AMINO-LEVULINATE
D07567
DB00855

> <Synonyms>
5-Amino-4-oxopentanoate
5-Amino-4-oxopentanoate
5-Amino-4-oxopentanoate
5-Aminolevulinate
 5-Amino-4-oxopentanoate
 5-Amino-4-oxovaleric acid
5-Aminolevulinic acid
5-amino-levulinate
Aminolevulinic acid
Aminolevulinic acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
5-Amino-4-oxopentanoate

> <Canonical_Smiles>
NCC(=O)CCC(=O)O

> <MMDid>
83

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  5 10  1  0
  1 11  1  0
  7 11  1  0
  7 12  1  0
  9 12  2  0
  8 13  2  0
  9 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
  2 22  1  0
 19 23  1  0
 20 23  1  0
 21 23  2  0
 22 23  1  0
M  END
> <Source_Id>
M_89

> <Synonyms>
5-Amino-6-(5'-phosphoribitylamino)uracil

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Amino-6-(5'-phosphoribitylamino)uracil

> <Canonical_Smiles>
Nc1c(O)nc(O)nc1NCC(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
84

> <Molecular_Formula>
C9H17N4O9P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.073318

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  4  5  1  0
  6  1  1  1
  2  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 15  1  0
 10 17  1  0
 11 17  1  0
 12 17  2  0
 16 17  1  0
 13 18  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
M  END
> <Source_Id>
M_90
C01143
HMDB01090

> <Synonyms>
(R)-5-Diphosphomevalonate
(R)-5-Diphosphomevalonate
5-Diphosphomevalonic acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-5-Diphosphomevalonate

> <Canonical_Smiles>
C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O

> <MMDid>
85

> <Molecular_Formula>
C6H14O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.006224

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
M_91
M_802

> <Synonyms>
5-Formyltetrahydrofolate
5-Formyltetrahydrofolate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
5-Formyltetrahydrofolate

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(NC[C@@H]2CNC3=C(N2C=O)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
86

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  1
  5  8  1  1
  3 12  1  0
  6 12  1  0
  6 13  1  1
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
  1 15  1  0
  2 15  1  0
M  END
> <Source_Id>
M_92

> <Synonyms>
5-Methylthio-5-deoxy-D-ribose 1-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Methylthio-5-deoxy-D-ribose 1-phosphate

> <Canonical_Smiles>
CSC[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
87

> <Molecular_Formula>
C6H13O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.011963

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
  1 15  1  0
  3 15  1  0
M  END
> <Source_Id>
M_93
C04582

> <Synonyms>
5-Methylthio-5-deoxy-D-ribulose 1-phosphate
S-Methyl-5-thio-D-ribulose 1-phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Methylthio-5-deoxy-D-ribulose 1-phosphate

> <Canonical_Smiles>
CSCC(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
88

> <Molecular_Formula>
C6H13O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.011963

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  2  1  1
  5  7  1  0
  7  8  1  0
  6  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  3 13  2  0
  9 13  1  0
  3 14  1  0
 10 14  2  0
  4 15  2  0
  6 15  1  0
  4 16  1  0
 10 16  1  0
 11 16  1  1
  7 17  1  1
  8 18  1  1
  5 19  1  0
 11 19  1  0
  1 20  1  0
  2 20  1  0
M  END
> <Source_Id>
M_94

> <Synonyms>
5-Methylthioadenosine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Methylthioadenosine

> <Canonical_Smiles>
CSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
89

> <Molecular_Formula>
C11H15N5O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.089561

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
 12  8  1  1
  9 12  1  0
 13  6  1  1
  7 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  8 22  1  0
 11 22  1  0
  9 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  1 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
M  END
> <Source_Id>
M_95

> <Synonyms>
5-Methyltetrahydrofolate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Methyltetrahydrofolate

> <Canonical_Smiles>
CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)CNC3=C1C(=NC(=N)N3)O

> <MMDid>
90

> <Molecular_Formula>
C20H25N7O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.186633

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  4  5  1  0
  6  1  1  1
  2  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_96
C01107
HMDB01343

> <Synonyms>
(R)-5-Phosphomevalonate
(R)-5-Phosphomevalonate
 (R)-5-Phosphomevaloonic acid
 (R)-Mevalonic acid 5-phosphate
Mevalonic acid-5P

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-5-Phosphomevalonate

> <Canonical_Smiles>
C[C@@](O)(CCOP(=O)(O)O)CC(=O)O

> <MMDid>
91

> <Molecular_Formula>
C6H13O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.039892

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  1
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  2  0
  6 12  1  0
  1 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_97

> <Synonyms>
6-Phospho-D-gluconate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
6-Phospho-D-gluconate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
92

> <Molecular_Formula>
C6H12O10P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
275.016263

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  1
  6 10  2  0
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
M_98
M_1036

> <Synonyms>
6-phospho-D-glucono-1,5-lactone
6-phospho-D-glucono-1,5-lactone

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
6-phospho-D-glucono-1,5-lactone

> <Canonical_Smiles>
OC1[C@@H](O)C(COP(=O)(O)O)OC(=O)[C@H]1O

> <MMDid>
93

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
M_99
M_603
C01092
8-AMINO-7-OXONONANOATE
LMFA01060168
DB02274

> <Synonyms>
8-Amino-7-oxononanoate
8-Amino-7-oxononanoate
8-Amino-7-oxononanoate
 8-Amino-7-oxononanoic acid
7-keto-8-aminopelargonate
LMFA01060168
7-Keto-8-Aminopelargonic Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc
LipidMaps
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
8-Amino-7-oxononanoate

> <Canonical_Smiles>
CC(N)C(=O)CCCCCC(=O)O

> <MMDid>
94

> <Molecular_Formula>
C9H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.120844

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  2  0
  2 10  1  0
  5 10  1  0
M  END
> <Source_Id>
M_101
C01114

> <Synonyms>
D-Arabinono-1,4-lactone
L-Arabinono-1,4-lactone

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Arabinono-1,4-lactone

> <Canonical_Smiles>
OC[C@@H]1OC(=O)[C@H](O)[C@H]1O

> <MMDid>
95

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
M  CHG  2   9  -1  11  -1
M  END
> <Source_Id>
M_102

> <Synonyms>
L-2-Aminoadipate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-2-Aminoadipate

> <Canonical_Smiles>
N[C@H](CCCC(=O)[O-])C(=O)[O-]

> <MMDid>
96

> <Molecular_Formula>
C6H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
159.052061

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  1
  4  8  2  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
M_103

> <Synonyms>
L-2-Aminoadipate 6-semialdehyde

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-2-Aminoadipate 6-semialdehyde

> <Canonical_Smiles>
N[C@H](CCCC=O)C(=O)O

> <MMDid>
97

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  1 13  1  0
  2 14  1  0
 13 14  1  0
M  END
> <Source_Id>
M_104
M_1064
D03636

> <Synonyms>
L-Cystine
L-Cystine
Cystine (USAN/INN)
 L-Cystine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
L-Cystine

> <Canonical_Smiles>
N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O

> <MMDid>
98

> <Molecular_Formula>
C6H12N2O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.02385

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  8  1  0
  4  9  2  0
  7  9  1  0
  5 10  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  1
  6 13  1  0
  9 13  1  0
  6 14  2  0
 10 15  2  0
 11 16  1  0
 11 17  2  0
M  END
> <Source_Id>
M_105
C15605

> <Synonyms>
L-Formylkynurenine
N-Formyl-D-kynurenine

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-Formylkynurenine

> <Canonical_Smiles>
N[C@H](CC(=O)c1ccccc1NC=O)C(=O)O

> <MMDid>
99

> <Molecular_Formula>
C11H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.079708

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  6  9  1  0
  8 10  1  0
  7 11  1  0
  8 12  1  1
  9 13  2  0
 10 14  1  0
 10 15  2  0
M  END
> <Source_Id>
M_106

> <Synonyms>
L-Kynurenine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Kynurenine

> <Canonical_Smiles>
N[C@H](CC(=O)c1ccccc1N)C(=O)O

> <MMDid>
100

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
M_107
C00612
HMDB01276
N-ACETYLSPERMIDINE

> <Synonyms>
N1-Acetylspermidine
N1-Acetylspermidine
N1-Acetylspermidine
an N-acetylspermidine

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N1-Acetylspermidine

> <Canonical_Smiles>
CC(=O)NCCCNCCCCN

> <MMDid>
101

> <Molecular_Formula>
C9H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.168462

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  9 14  1  0
  8 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  2  0
 12 17  1  0
M  END
> <Source_Id>
M_108

> <Synonyms>
N1-Acetylspermine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N1-Acetylspermine

> <Canonical_Smiles>
CC(=NCCCNCCCCNCCCN)O

> <MMDid>
102

> <Molecular_Formula>
C12H28N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.226311

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  1
  3  9  1  0
  4  9  2  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
M_109

> <Synonyms>
N(pai)-Methyl-L-histidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N(pai)-Methyl-L-histidine

> <Canonical_Smiles>
Cn1cncc1C[C@@H](N)C(=O)O

> <MMDid>
103

> <Molecular_Formula>
C7H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.085127

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1 11  1  0
  5 11  2  0
  7 11  1  0
  2 12  1  0
  6 12  2  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
 13 14  1  0
 15  7  1  1
 16  8  1  1
  3 17  1  0
 13 17  2  0
  4 18  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
  9 21  1  0
 15 21  1  0
 10 22  1  0
 16 22  1  0
  9 23  2  0
 10 24  2  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 19 28  2  0
 20 29  1  0
 20 30  2  0
M  END
> <Source_Id>
M_110
M_604

> <Synonyms>
N,N-bisformyl-dityrosine
N,N-bisformyl-dityrosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
N,N-bisformyl-dityrosine

> <Canonical_Smiles>
OC(=O)[C@@H](Cc1ccc(O)c(c1)c2cc(C[C@@H](NC=O)C(=O)O)ccc2O)NC=O

> <MMDid>
104

> <Molecular_Formula>
C20H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.121968

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  6 11  1  0
  9 11  1  0
  6 12  2  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
M  END
> <Source_Id>
M_111

> <Synonyms>
N-Formyl-L-tyrosine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Formyl-L-tyrosine

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)cc1)NC=O

> <MMDid>
105

> <Molecular_Formula>
C10H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.068809

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  4  1  1
  2  8  1  0
  3  9  1  0
  7 10  1  0
  6 11  1  0
  6 12  1  1
  3 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  5 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
  4 22  1  0
  5 22  1  0
M  END
> <Source_Id>
M_112

> <Synonyms>
S-Formylglutathione

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
S-Formylglutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC=O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
106

> <Molecular_Formula>
C11H17N3O7S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.078723

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 12 20  1  0
 13 21  1  0
 22 23  1  0
  1 24  1  0
  2 24  1  0
 14 24  2  0
  3 25  1  0
 15 25  2  0
 18 25  1  0
  4 26  1  0
 16 26  2  0
 19 26  1  0
  5 27  1  0
 17 27  1  0
 20 27  2  0
  6 28  1  0
 21 28  2  0
 22 28  1  0
 29 23  1  1
  7 30  1  0
  8 30  1  0
 29 30  1  0
 29 31  1  0
 30 31  1  0
M  END
> <Source_Id>
M_113
M_1037

> <Synonyms>
(S)-Squalene-2,3-epoxide
(S)-Squalene-2,3-epoxide

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
(S)-Squalene-2,3-epoxide

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CC[C@H]1OC1(C)C)\C)\C)C

> <MMDid>
107

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
M  END
> <Source_Id>
M_114
C06735
CPD-1772

> <Synonyms>
Aminoacetaldehyde
Aminoacetaldehyde
aminoacetaldehyde

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Aminoacetaldehyde

> <Canonical_Smiles>
NCC=O

> <MMDid>
108

> <Molecular_Formula>
C2H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.037114

$$$$

  SciTegic01210910582D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  1  0
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  1  0
  5 28  1  0
 23 28  1  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  2  0
 15 34  2  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  2  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  END
> <Source_Id>
M_115
M_805

> <Synonyms>
Acetoacetyl-CoA
Acetoacetyl-CoA

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Acetoacetyl-CoA

> <Canonical_Smiles>
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
109

> <Molecular_Formula>
C25H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.136345

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
M  END
> <Source_Id>
M_116
C01888
HMDB02134
AMINO-ACETONE

> <Synonyms>
Aminoacetone
Aminoacetone
 1-Amino-2-propanone
Aminoacetone
aminoacetone

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Aminoacetone

> <Canonical_Smiles>
CC(=O)CN

> <MMDid>
110

> <Molecular_Formula>
C3H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.052764

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  0
M  END
> <Source_Id>
M_117
M_605
C00532

> <Synonyms>
L-Arabinitol
L-Arabinitol
L-Arabitol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
L-Arabinitol

> <Canonical_Smiles>
OC[C@@H](O)C(O)[C@H](O)CO

> <MMDid>
111

> <Molecular_Formula>
C5H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.068475

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
M_118
M_606
M_806
M_994
M_1100
ACET
C00033
M_ac_c
M_ac_e
M_ac_m
DB04184

> <Synonyms>
Acetate
Acetate
Acetate
Acetate
Acetate
acetate
Acetate
Acetate
Acetate
Acetate
Acetate Ion

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Acetate

> <Canonical_Smiles>
CC(=O)[O-]

> <MMDid>
112

> <Molecular_Formula>
C2H3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
59.012756

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
M_120
C00164
M_acac_c
M_acac_e
M_acac_m
M_acac_x

> <Synonyms>
Acetoacetate
Acetoacetate
Acetoacetate
Acetoacetate
Acetoacetate
Acetoacetate

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Acetoacetate

> <Canonical_Smiles>
CC(=O)CC(=O)[O-]

> <MMDid>
113

> <Molecular_Formula>
C4H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
101.023321

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
M  END
> <Source_Id>
M_121
M_607
M_808
C00084
HMDB00990
ACETALD
C00084
M_acald_c
M_acald_m
M_acald_r
M_acald_x

> <Synonyms>
Acetaldehyde
Acetaldehyde
Acetaldehyde
Acetaldehyde
 Ethanal
Acetaldehyde
acetaldehyde
Acetaldehyde
Acetaldehyde
Acetaldehyde
Acetaldehyde
Acetaldehyde

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Acetaldehyde

> <Canonical_Smiles>
CC=O

> <MMDid>
114

> <Molecular_Formula>
C2H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.026215

$$$$

  SciTegic01210910582D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 12  1  0
 13  8  1  1
  4 14  1  0
 13 17  1  0
 16 17  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
  2 23  1  0
  3 23  1  0
  9 23  1  0
 18 23  1  0
 19 24  1  0
  6 25  1  0
 14 25  1  0
  5 26  1  0
 21 26  1  0
 10 27  2  0
 19 27  1  0
 10 28  1  0
 20 28  2  0
 11 29  2  0
 15 29  1  0
 11 30  1  0
 20 30  1  0
 22 30  1  1
 12 31  2  0
 14 32  2  0
 16 33  1  1
 18 34  1  1
 21 35  2  0
  8 43  1  0
  9 44  1  0
 13 45  1  0
 22 45  1  0
 17 46  1  1
 36 48  1  0
 37 48  1  0
 38 48  2  0
 46 48  1  0
 39 49  1  0
 40 49  2  0
 43 49  1  0
 47 49  1  0
 41 50  1  0
 42 50  2  0
 44 50  1  0
 47 50  1  0
  7 51  1  0
 12 51  1  0
M  END
> <Source_Id>
M_122
M_809
M_995
M_1101

> <Synonyms>
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Acetyl-CoA

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
115

> <Molecular_Formula>
C23H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.12578

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  4  5  2  0
  3  6  1  0
  4  6  1  0
M  END
> <Source_Id>
M_123
M_608
C00849
D02319

> <Synonyms>
Acetic ester
Acetic ester
Ethyl acetate
Ethyl acetate (NF)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Acetic ester

> <Canonical_Smiles>
CCOC(=O)C

> <MMDid>
116

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  2 10  1  0
  3 11  1  0
  6 12  1  1
  7 13  1  1
  4 17  1  0
  8 17  1  0
  8 18  1  1
 14 19  1  0
 15 19  1  0
 16 19  2  0
 18 19  1  0
M  END
> <Source_Id>
M_124

> <Synonyms>
N-Acetyl-D-glucosamine 1-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 1-phosphate

> <Canonical_Smiles>
CC(=N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OP(=O)(O)O)O

> <MMDid>
117

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  3 10  1  0
  6 11  1  1
  7 12  1  1
  8 13  1  0
  2 17  1  0
  4 18  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
M  END
> <Source_Id>
M_125

> <Synonyms>
N-Acetyl-D-glucosamine 6-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 6-phosphate

> <Canonical_Smiles>
CC(=N[C@@H]1C(O)O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O)O

> <MMDid>
118

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  1
  4  8  2  0
  6  9  1  0
  6 10  2  0
  3 11  1  0
  4 11  1  0
M  END
> <Source_Id>
M_126

> <Synonyms>
O-Acetyl-L-homoserine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
O-Acetyl-L-homoserine

> <Canonical_Smiles>
CC(=O)OCC[C@@H](N)C(=O)O

> <MMDid>
119

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  3   8  -1  10  -1  12  -1
M  END
> <Source_Id>
M_127

> <Synonyms>
trans-Aconitate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
trans-Aconitate

> <Canonical_Smiles>
[O-]C(=O)C\C(=C/C(=O)[O-])\C(=O)[O-]

> <MMDid>
120

> <Molecular_Formula>
C6H3O6

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
170.991318

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  1 13  1  0
  7 13  1  0
M  END
> <Source_Id>
M_128
C11514

> <Synonyms>
E-3-carboxyl-2-pentenedioate 5-methyl ester
(E)-3-(Methoxycarbonyl)pent-2-enedioate

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
E-3-carboxyl-2-pentenedioate 5-methyl ester

> <Canonical_Smiles>
COC(=O)\C(=C\C(=O)O)\CC(=O)O

> <MMDid>
121

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  5  1  1
  6  8  1  0
  5  9  1  0
  2 10  1  0
  3 10  1  0
  4 10  1  0
  6 10  1  0
  7 11  2  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 14  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
M_129
M_814
M_1102

> <Synonyms>
O-Acetylcarnitine
O-Acetylcarnitine
O-Acetylcarnitine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
O-Acetylcarnitine

> <Canonical_Smiles>
CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C

> <MMDid>
122

> <Molecular_Formula>
C9H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
204.124133

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  1
  3  7  2  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
  3 10  1  0
M  END
> <Source_Id>
M_130

> <Synonyms>
O-Acetyl-L-serine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
O-Acetyl-L-serine

> <Canonical_Smiles>
CC(=O)OC[C@@H](N)C(=O)O

> <MMDid>
123

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
M  END
> <Source_Id>
M_131
C01769

> <Synonyms>
(R)-Acetoin
(S)-Acetoin
 (S)-2-Acetoin

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R)-Acetoin

> <Canonical_Smiles>
C[C@H](O)C(=O)C

> <MMDid>
124

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  3  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
M_132
C05715
LMFA01100037

> <Synonyms>
gamma-Amino-gamma-cyanobutanoate
gamma-Amino-gamma-cyanobutanoate
 4-Amino-4-cyanobutanoic acid
LMFA01100037

> <Source>
Yeast_Jamboree
KEGG_Compound
LipidMaps

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
gamma-Amino-gamma-cyanobutanoate

> <Canonical_Smiles>
NC(CCC(=O)O)C#N

> <MMDid>
125

> <Molecular_Formula>
C5H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.058578

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  7  2  0
  3  7  1  0
  2  8  2  0
  4  8  1  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  5 10  2  0
M  END
> <Source_Id>
M_133
M_609
M_815
C00147
ADENINE

> <Synonyms>
Adenine
Adenine
Adenine
Adenine
 6-Aminopurine
adenine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Adenine

> <Canonical_Smiles>
Nc1ncnc2[nH]cnc12

> <MMDid>
126

> <Molecular_Formula>
C5H5N5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.054495

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  1 16  1  0
  6 17  1  1
  7 18  1  1
  4 19  1  0
 10 19  1  0
M  END
> <Source_Id>
M_134
M_610
M_816
D00045

> <Synonyms>
Adenosine
Adenosine
Adenosine
Adenosine (JAN/USP)
 Adenocard (TN)
 Adenoscan (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Adenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O

> <MMDid>
127

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
M_135
M_748
M_817
M_996
M_1065
M_1103

> <Synonyms>
ADP
ADP
ADP
ADP
ADP
ADP

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
ADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O

> <MMDid>
128

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  3 17  2  0
 12 17  1  0
  3 18  1  0
 13 18  2  0
  4 19  2  0
  7 19  1  0
  4 20  1  0
 13 20  1  0
 14 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
 15 25  1  1
  1 30  1  0
  2 31  1  0
  5 32  1  0
 14 32  1  0
  6 33  1  0
 15 33  1  0
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 31 36  1  0
 34 36  1  0
M  END
> <Source_Id>
M_136
M_818
M_997

> <Synonyms>
ADPribose
ADPribose
ADPribose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
ADPribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H]3O

> <MMDid>
129

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  3  1  1
  7  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
 10 13  1  0
  6 14  1  0
  6 15  1  1
 11 16  1  0
  4 17  2  0
 11 17  1  0
  4 18  1  0
 12 18  2  0
  5 19  2  0
  8 19  1  0
  5 20  1  0
 12 20  1  0
 13 20  1  1
  9 21  1  1
 10 22  1  1
 14 23  2  0
 14 24  1  0
  7 25  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
M  END
> <Source_Id>
M_137
M_819

> <Synonyms>
S-Adenosyl-L-homocysteine
S-Adenosyl-L-homocysteine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
S-Adenosyl-L-homocysteine

> <Canonical_Smiles>
N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
130

> <Molecular_Formula>
C14H20N6O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.12159

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  4 15  1  1
  6 16  1  1
  8 17  1  0
  2 25  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 27 29  1  0
 23 30  1  0
 24 30  2  0
 26 30  1  0
 27 30  1  0
M  END
> <Source_Id>
M_138

> <Synonyms>
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1=NC2=C(NC1)NC(=N)N=C2O

> <MMDid>
131

> <Molecular_Formula>
C9H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.995751

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  2 12  2  0
  4 12  1  0
  2 13  1  0
  7 13  1  0
  9 13  1  1
  5 14  1  1
  6 15  1  1
  8 16  1  0
  1 20  1  0
  3 21  1  0
  9 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source_Id>
M_139

> <Synonyms>
5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide

> <Canonical_Smiles>
Nc1c(ncn1[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)C(=N)O

> <MMDid>
132

> <Molecular_Formula>
C9H15N4O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.062753

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  1 10  1  0
  3 10  2  0
  3 11  1  0
  5 11  1  0
  8 11  1  0
  6 12  1  1
  7 13  1  1
  2 17  1  0
  4 18  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
M  END
> <Source_Id>
M_140
C03373

> <Synonyms>
5-amino-1-(5-phospho-D-ribosyl)imidazole
Aminoimidazole ribotide

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
5-amino-1-(5-phospho-D-ribosyl)imidazole

> <Canonical_Smiles>
Nc1cncn1C2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O

> <MMDid>
133

> <Molecular_Formula>
C8H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.056939

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
M  CHG  2   8  -1   9  -1
M  END
> <Source_Id>
M_141
M_611
M_820
M_998
M_1104
C00026
M_akg_c
M_akg_e
M_akg_m
M_akg_r
M_akg_x

> <Synonyms>
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate
2-Oxoglutarate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxoglutarate

> <Canonical_Smiles>
[O-]C(=O)CCC(=O)C(=O)[O-]

> <MMDid>
134

> <Molecular_Formula>
C5H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
144.004777

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
M  END
> <Source_Id>
M_142
C00099
HMDB00056
B-ALANINE
C00099
M_ala_DASH_B_c
M_ala_DASH_B_e
M_ala_DASH_B_m
D07561
DB03107

> <Synonyms>
beta-Alanine
beta-Alanine
 3-Aminopropionic acid
 3-Aminopropanoate
Beta-Alanine
beta-alanine
beta-Alanine
beta-Alanine
beta-Alanine
beta-Alanine
beta-Alanine
 Abufene (TN)
Beta-Alanine

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
beta-Alanine

> <Canonical_Smiles>
NCCC(=O)O

> <MMDid>
135

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
M  END
> <Source_Id>
M_143
M_612
M_821
C00133
HMDB01310
C00041
M_ala_DASH_D_c
M_ala_DASH_D_e
M_ala_DASH_D_l
M_ala_DASH_D_x
D00012

> <Synonyms>
L-Alanine
L-Alanine
L-Alanine
D-Alanine
 D-2-Aminopropionic acid
 D-Ala
D-Alanine
L-Alanine
D-Alanine
D-Alanine
D-Alanine
D-Alanine
L-Alanine (JAN)
 Alanine (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Alanine

> <Canonical_Smiles>
C[C@@H](N)C(=O)O

> <MMDid>
136

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  2  0
M  END
> <Source_Id>
M_145
C01010
CPD-578

> <Synonyms>
Allophanate
Urea-1-carboxylate
 Allophanate
 Allophanic acid
urea-1-carboxylate

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Allophanate

> <Canonical_Smiles>
NC(=O)NC(=O)O

> <MMDid>
137

> <Molecular_Formula>
C2H4N2O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.022193

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  1  6  1  0
  3  6  1  0
  1  7  1  0
  4  7  2  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
M  END
> <Source_Id>
M_146
M_613
D00121

> <Synonyms>
Allantoin
Allantoin
Allantoin (JAN/USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Allantoin

> <Canonical_Smiles>
OC(=N)NC1N=C(O)N=C1O

> <MMDid>
138

> <Molecular_Formula>
C4H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.043991

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  1  7  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  2  9  2  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_147
M_614

> <Synonyms>
Allantoate
Allantoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Allantoate

> <Canonical_Smiles>
OC(=N)NC(NC(=N)O)C(=O)[O-]

> <MMDid>
139

> <Molecular_Formula>
C4H7N4O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
175.046182

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  2  3  1  0
  2  7  1  0
  8  4  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  7 16  1  1
 12 17  1  0
  5 18  2  0
 12 18  1  0
  5 19  1  0
 13 19  2  0
  6 20  2  0
  9 20  1  0
  6 21  1  0
 13 21  1  0
 14 21  1  1
 10 22  1  1
 11 23  1  1
 15 24  1  0
 15 25  2  0
  8 26  1  0
 14 26  1  0
  1 27  1  0
  3 27  1  0
  4 27  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
M_148
M_615
M_825

> <Synonyms>
S-Adenosyl-L-methionine
S-Adenosyl-L-methionine
S-Adenosyl-L-methionine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
S-Adenosyl-L-methionine

> <Canonical_Smiles>
C[S+](CC[C@@H](N)C(=O)O)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
140

> <Molecular_Formula>
C15H23N6O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
399.145614

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  2  3  1  0
  2  4  1  0
  8  5  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  3 15  1  0
 12 16  1  0
  6 17  2  0
 12 17  1  0
  6 18  1  0
 13 18  2  0
  7 19  2  0
  9 19  1  0
  7 20  1  0
 13 20  1  0
 14 20  1  1
 10 21  1  1
 11 22  1  1
  8 23  1  0
 14 23  1  0
  1 24  1  0
  4 24  1  0
  5 24  1  0
M  CHG  1  24   1
M  END
> <Source_Id>
M_149

> <Synonyms>
S-Adenosylmethioninamine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
S-Adenosylmethioninamine

> <Canonical_Smiles>
C[S+](CCCN)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
141

> <Molecular_Formula>
C14H23N6O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
355.155784

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  2  3  1  0
  2  7  1  0
  8  4  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
 12 16  1  0
  5 17  2  0
 12 17  1  0
  5 18  1  0
 13 18  2  0
  6 19  2  0
  9 19  1  0
  6 20  1  0
 13 20  1  0
 14 20  1  1
  7 21  2  0
 10 22  1  1
 11 23  1  1
 15 24  1  0
 15 25  2  0
  8 26  1  0
 14 26  1  0
  1 27  1  0
  3 27  1  0
  4 27  1  0
M  CHG  2  24  -1  27   1
M  END
> <Source_Id>
M_150

> <Synonyms>
S-Adenosyl-4-methylthio-2-oxobutanoate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
S-Adenosyl-4-methylthio-2-oxobutanoate

> <Canonical_Smiles>
C[S+](CCC(=O)C(=O)[O-])C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
142

> <Molecular_Formula>
C15H19N5O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.105606

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 21  1  0
  4 22  1  0
 10 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source_Id>
M_151
M_826
M_999
M_1105
D02769

> <Synonyms>
AMP
AMP
AMP
AMP
Adenosine phosphate (USAN/INN)
 Adenyl (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O

> <MMDid>
143

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  1 16  1  0
  6 17  1  1
  4 21  1  0
 10 21  1  0
  7 22  1  1
 18 23  1  0
 19 23  1  0
 20 23  2  0
 22 23  1  0
M  END
> <Source_Id>
M_152

> <Synonyms>
Adenosine 2'-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Adenosine 2'-phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3OP(=O)(O)O

> <MMDid>
144

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_153
C00108
M_anth_c

> <Synonyms>
Anthranilate
Anthranilate
Anthranilate

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Anthranilate

> <Canonical_Smiles>
Nc1ccccc1C(=O)[O-]

> <MMDid>
145

> <Molecular_Formula>
C7H6NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
136.039305

$$$$

  SciTegic01210910582D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  7  1  1  1
  8  2  1  1
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  2  0
 10 16  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  3 23  2  0
 15 23  1  0
  4 24  2  0
 16 24  1  0
  3 25  1  0
 17 25  2  0
  4 26  1  0
 18 26  2  0
  5 27  2  0
  9 27  1  0
  6 28  2  0
 10 28  1  0
  5 29  1  0
 17 29  1  0
 19 29  1  1
  6 30  1  0
 18 30  1  0
 20 30  1  1
 11 31  1  1
 12 32  1  1
 13 33  1  1
 14 34  1  1
  1 43  1  0
  2 44  1  0
  7 45  1  0
 19 45  1  0
  8 46  1  0
 20 46  1  0
 35 50  1  0
 36 50  2  0
 43 50  1  0
 47 50  1  0
 37 51  1  0
 38 51  2  0
 44 51  1  0
 48 51  1  0
 39 52  1  0
 40 52  2  0
 47 52  1  0
 49 52  1  0
 41 53  1  0
 42 53  2  0
 48 53  1  0
 49 53  1  0
M  END
> <Source_Id>
M_154

> <Synonyms>
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)[C@H](O)[C@@H]3O

> <MMDid>
146

> <Molecular_Formula>
C20H28N10O19P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.048273

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
M  END
> <Source_Id>
M_157
C02229
C05665
HMDB01106
CPD-6082
3-AMINO-PROPANAL

> <Synonyms>
3-Aminopropanal
3-Aminopropanal
beta-Aminopropion aldehyde
3-Aminopropionaldehyde
3-aminopropionaldehyde
3-amino-propanal

> <Source>
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Aminopropanal

> <Canonical_Smiles>
NCCC=O

> <MMDid>
147

> <Molecular_Formula>
C3H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.052764

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  3  1  0
  2  4  3  0
  3  5  1  0
M  END
> <Source_Id>
M_158
C05714

> <Synonyms>
alpha-Aminopropiononitrile
alpha-Aminopropiononitrile

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha-Aminopropiononitrile

> <Canonical_Smiles>
CC(N)C#N

> <MMDid>
148

> <Molecular_Formula>
C3H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.053098

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  6  8  2  0
  6  9  1  0
M  END
> <Source_Id>
M_159

> <Synonyms>
N-Acetylputrescine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Acetylputrescine

> <Canonical_Smiles>
CC(=NCCCCN)O

> <MMDid>
149

> <Molecular_Formula>
C6H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.110613

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  2  0
 23 26  1  0
 25 26  1  0
 20 27  1  0
 21 27  2  0
 22 27  2  0
 25 27  1  0
M  END
> <Source_Id>
M_160

> <Synonyms>
Adenosine 5'-phosphosulfate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Adenosine 5'-phosphosulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OS(=O)(=O)O)[C@H](O)[C@@H]3O

> <MMDid>
150

> <Molecular_Formula>
C10H14N5O10PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.019903

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  2  0
  2  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
M  END
> <Source_Id>
M_161
M_616

> <Synonyms>
D-Arabinose
D-Arabinose

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
D-Arabinose

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)C=O

> <MMDid>
151

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  2  0
  2  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
M  END
> <Source_Id>
M_162
M_617

> <Synonyms>
L-Arabinose
L-Arabinose

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Arabinose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)C=O

> <MMDid>
152

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  1  0
  5 12  2  0
M  END
> <Source_Id>
M_163
M_618
M_827
M_1066
C00792
HMDB03416
C00062
D02982

> <Synonyms>
L-Arginine
L-Arginine
L-Arginine
L-Arginine
D-Arginine
 D-2-Amino-5-guanidinovaleric acid
D-Arginine
L-Arginine
L-Arginine (JP15)
 Arginine (USP/INN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Arginine

> <Canonical_Smiles>
N[C@H](CCCNC(=N)N)C(=O)O

> <MMDid>
153

> <Molecular_Formula>
C6H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.111676

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  5 11  1  1
 10 12  2  0
  3 13  1  0
 10 13  1  0
  6 14  1  0
 10 14  1  0
  7 15  2  0
  7 16  1  0
  8 17  2  0
  8 18  1  0
  9 19  2  0
  9 20  1  0
M  END
> <Source_Id>
M_164

> <Synonyms>
N(omega)-(L-Arginino)succinate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N(omega)-(L-Arginino)succinate

> <Canonical_Smiles>
N[C@H](CCCNC(=N)NC(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
154

> <Molecular_Formula>
C10H18N4O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.122636

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
M  END
> <Source_Id>
M_166
M_619
M_829
M_1067
C01905

> <Synonyms>
L-Asparagine
L-Asparagine
L-Asparagine
L-Asparagine
D-Asparagine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-Asparagine

> <Canonical_Smiles>
N[C@H](CC(=O)N)C(=O)O

> <MMDid>
155

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  3   5   1   7  -1   9  -1
M  END
> <Source_Id>
M_168
M_620
M_831
M_1000
M_1068
M_1106

> <Synonyms>
L-Aspartate
L-Aspartate
L-Aspartate
L-Aspartate
L-Aspartate
L-Aspartate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Aspartate

> <Canonical_Smiles>
[NH3+][C@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
156

> <Molecular_Formula>
C4H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
132.029135

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  2  0
  4  7  2  0
  4  8  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_169

> <Synonyms>
L-Aspartate 4-semialdehyde

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Aspartate 4-semialdehyde

> <Canonical_Smiles>
N[C@H](CC=O)C(=O)[O-]

> <MMDid>
157

> <Molecular_Formula>
C4H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
116.03422

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  1  0
  4  7  1  0
  4  8  2  0
M  END
> <Source_Id>
M_171
C12317
C05519

> <Synonyms>
L-Allo-threonine
D-Allothreonine
 D-allo-Threonine
L-Allothreonine

> <Source>
Yeast_Jamboree
KEGG_Compound
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Allo-threonine

> <Canonical_Smiles>
C[C@@H](O)[C@@H](N)C(=O)O

> <MMDid>
158

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  END
> <Source_Id>
M_172
M_749
M_833
M_1001
M_1069
M_1107

> <Synonyms>
ATP
ATP
ATP
ATP
ATP
ATP

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O

> <MMDid>
159

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910582D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  9  1  0
 10  5  1  1
 11  3  1  1
  4 12  1  0
  9 13  1  0
 11 13  1  0
 10 15  1  0
 15 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 21  1  0
  7 22  2  0
 17 22  1  0
  7 23  1  0
 18 23  2  0
  8 24  2  0
 14 24  1  0
  9 25  1  0
 20 25  1  0
 13 26  1  0
 20 26  1  0
  8 27  1  0
 18 27  1  0
 19 27  1  1
 12 28  2  0
 15 29  1  1
 16 30  1  1
 20 31  2  0
  5 34  1  0
 10 35  1  0
 19 35  1  0
 12 36  1  0
 32 37  1  0
 33 37  2  0
 34 37  1  0
 36 37  1  0
  6 38  1  0
 11 38  1  0
M  END
> <Source_Id>
M_173

> <Synonyms>
Biotinyl-5'-AMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Biotinyl-5'-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OC(=O)CCCC[C@H]4SCC5NC(=O)NC45)[C@H](O)[C@@H]3O

> <MMDid>
160

> <Molecular_Formula>
C20H28N7O9PS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.140686

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  4  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
M_174
M_621
C03046

> <Synonyms>
(R,R)-2,3-Butanediol
(R,R)-2,3-Butanediol
(S,S)-Butane-2,3-diol
 (S,S)-2,3-Butanediol
 (S,S)-2,3-Butylene glycol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R,R)-2,3-Butanediol

> <Canonical_Smiles>
C[C@H](O)[C@H](C)O

> <MMDid>
161

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  1  0
  9 12  1  1
 10 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  2  0
  5 16  1  0
  7 16  1  0
M  END
> <Source_Id>
M_175
M_622

> <Synonyms>
Biotin
Biotin

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Biotin

> <Canonical_Smiles>
OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12

> <MMDid>
162

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 19  1  0
  4 20  1  0
 10 20  1  0
  7 21  1  1
 17 22  1  0
 18 22  2  0
 19 22  1  0
 21 22  1  0
M  END
> <Source_Id>
M_176

> <Synonyms>
cAMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
cAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3O

> <MMDid>
163

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  5  2  0
  1  6  1  0
  3  7  1  0
  2  8  1  0
  6  9  1  0
  7 10  1  0
  6 11  1  0
  7 12  1  1
  4 13  1  0
  8 13  2  0
  5 14  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 10 17  2  0
 10 18  1  0
M  END
> <Source_Id>
M_177

> <Synonyms>
2-(3-Carboxy-3-aminopropyl)-L-histidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-(3-Carboxy-3-aminopropyl)-L-histidine

> <Canonical_Smiles>
N[C@H](Cc1cnc(CCC(N)C(=O)O)[nH]1)C(=O)O

> <MMDid>
164

> <Molecular_Formula>
C10H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.117156

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  2  4  1  0
  5  6  2  0
  2  7  1  0
  5  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
M  CHG  2   9  -1  11  -1
M  END
> <Source_Id>
M_178
M_1002

> <Synonyms>
N-Carbamoyl-L-aspartate
N-Carbamoyl-L-aspartate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
N-Carbamoyl-L-aspartate

> <Canonical_Smiles>
OC(=N)N[C@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
165

> <Molecular_Formula>
C5H6N2O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
174.026575

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  4  8  1  0
  5  8  1  0
  6  8  2  0
  7  8  1  0
M  END
> <Source_Id>
M_179
M_1003

> <Synonyms>
Carbamoyl phosphate
Carbamoyl phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Carbamoyl phosphate

> <Canonical_Smiles>
OC(=N)OP(=O)(O)O

> <MMDid>
166

> <Molecular_Formula>
CH4NO5P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.982711

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  1  0
  5 11  2  0
  9 11  1  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 21  1  0
  4 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  END
> <Source_Id>
M_180
M_1004

> <Synonyms>
CDP
CDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
CDP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O

> <MMDid>
167

> <Molecular_Formula>
C9H15N3O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.018186

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  1  0
 10 16  2  0
 14 16  1  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  2  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  1  0
 25 31  2  0
 27 31  1  0
 29 31  1  0
M  CHG  2  18   1  23  -1
M  END
> <Source_Id>
M_181

> <Synonyms>
CDPcholine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
CDPcholine

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
168

> <Molecular_Formula>
C14H26N4O11P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.107335

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  1  0
  6  5  1  1
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 12  1  0
  7 13  1  0
  7 14  2  0
 11 14  1  0
  3 15  1  0
 10 15  1  1
 11 15  1  0
  8 16  1  1
  9 17  1  1
 11 18  2  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 25  1  0
 19 27  1  0
 20 27  2  0
 23 27  1  0
 26 27  1  0
 21 28  1  0
 22 28  2  0
 24 28  1  0
 26 28  1  0
M  END
> <Source_Id>
M_182

> <Synonyms>
CDPethanolamine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
CDPethanolamine

> <Canonical_Smiles>
NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
169

> <Molecular_Formula>
C11H20N4O11P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.060385

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  1
  1  7  1  0
  5  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  2 11  1  0
M  END
> <Source_Id>
M_191

> <Synonyms>
Cys-Gly

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Cys-Gly

> <Canonical_Smiles>
N[C@H](CS)C(=O)NCC(=O)O

> <MMDid>
170

> <Molecular_Formula>
C5H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.041214

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
M  END
> <Source_Id>
M_192
C00409
HMDB03227
CPD-7671

> <Synonyms>
Methanethiol
Methanethiol
 Methylmercaptan
Methanethiol
methanethiol

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methanethiol

> <Canonical_Smiles>
CS

> <MMDid>
171

> <Molecular_Formula>
CH4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
48.003371

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  5  2  1  1
  6  3  1  1
  4 10  1  0
  8 11  1  0
 10 11  1  0
  7 12  1  0
  9 13  1  0
  5 14  1  0
 12 14  1  0
  6 15  1  0
 13 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  7 19  1  1
  8 20  1  1
  9 21  1  1
  1 22  1  0
  2 23  1  0
  3 24  1  0
 10 25  1  1
 11 26  1  1
 12 27  1  1
 13 28  1  1
 16 29  1  1
  5 30  1  0
 16 30  1  0
  4 31  1  0
 17 31  1  0
  6 32  1  0
 18 32  1  0
 14 33  1  0
 18 33  1  1
 15 34  1  0
 17 34  1  1
M  END
> <Source_Id>
M_194

> <Synonyms>
Chitosan

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Chitosan

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)O[C@@H](CO)C(O[C@H]2O[C@@H](CO)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](O)[C@@H]2N)[C@H]1O

> <MMDid>
172

> <Molecular_Formula>
C18H35N3O13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.216992

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
M_195
M_623
C00114
HMDB00097
CHOLINE
C00114
M_chol_c
M_chol_e
M_chol_g
M_chol_m
M_chol_n
M_chol_r
DB00122

> <Synonyms>
Choline
Choline
Choline
 Bilineurine
Choline
choline
Choline
Choline
Choline
Choline
Choline
Choline
Choline
Choline

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Choline

> <Canonical_Smiles>
C[N+](C)(C)CCO

> <MMDid>
173

> <Molecular_Formula>
C5H14NO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
104.108088

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
M_196
C00588
HMDB01565
DB03945

> <Synonyms>
Choline phosphate
Choline phosphate
 Phosphorylcholine
 Phosphocholine
 O-Phosphocholine
Phosphorylcholine
Phosphocholine

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Choline phosphate

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)O

> <MMDid>
174

> <Molecular_Formula>
C5H15NO4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
184.07442

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  1
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
  5 16  1  0
  8 16  1  1
M  CHG  2  13  -1  15  -1
M  END
> <Source_Id>
M_197

> <Synonyms>
chorismate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
chorismate

> <Canonical_Smiles>
O[C@H]1C=CC(=C[C@@H]1OC(=C)C(=O)[O-])C(=O)[O-]

> <MMDid>
175

> <Molecular_Formula>
C10H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
224.030992

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  3   8  -1  10  -1  12  -1
M  END
> <Source_Id>
M_198
M_624
M_835
M_1108

> <Synonyms>
Citrate
Citrate
Citrate
Citrate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Citrate

> <Canonical_Smiles>
OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
176

> <Molecular_Formula>
C6H5O7

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
189.001883

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  3  9  1  0
  6  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
M  END
> <Source_Id>
M_199
D07706

> <Synonyms>
L-Citrulline
L-Citrulline (DCF)

> <Source>
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Drug

> <PreferredName>
L-Citrulline

> <Canonical_Smiles>
N[C@H](CCCNC(=N)O)C(=O)O

> <MMDid>
177

> <Molecular_Formula>
C6H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.095692

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  7 12  1  1
  1 13  1  0
  8 13  1  0
  5 14  1  0
  9 14  1  0
  6 15  1  0
  9 15  2  0
 10 16  1  0
 10 17  2  0
 11 18  1  0
 11 19  2  0
M  CHG  1  13   1
M  END
> <Source_Id>
M_200

> <Synonyms>
2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine

> <Canonical_Smiles>
C[NH2+]C(CCc1nc(C[C@@H](N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
178

> <Molecular_Formula>
C11H19N4O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.14118

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 19  1  0
  4 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
M_201
M_836

> <Synonyms>
CMP
CMP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
CMP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
179

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  CHG  2  11  -1  13  -1
M  END
> <Source_Id>
M_202

> <Synonyms>
2-Amino-3-carboxymuconate semialdehyde

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Amino-3-carboxymuconate semialdehyde

> <Canonical_Smiles>
NC(=C(C=CC=O)C(=O)[O-])C(=O)[O-]

> <MMDid>
180

> <Molecular_Formula>
C7H5NO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
183.015676

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Source_Id>
M_203
M_625
M_750
M_837
M_1005
M_1070
M_1109
C00011
HMDB01967
CARBON-DIOXIDE
C00011
M_co2_c
M_co2_g
M_co2_m
M_co2_r
M_co2_x
D00004

> <Synonyms>
CO2
CO2
CO2
CO2
CO2
CO2
CO2
CO2
 Carbon dioxide
Carbon Dioxide
CO2
CO2
CO2
CO2
CO2
CO2
CO2
Carbon dioxide (JP15/USP)
 Carbon dioxide (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
CO2

> <Canonical_Smiles>
O=C=O

> <MMDid>
181

> <Molecular_Formula>
CO2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
43.98983

$$$$

  SciTegic01210910582D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 11  7  1  1
  3 12  1  0
 11 15  1  0
 14 15  1  0
 13 17  2  0
 13 18  1  0
 16 19  1  0
 14 20  1  0
  1 21  1  0
  2 21  1  0
  8 21  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 12 23  1  0
  4 24  1  0
 19 24  1  0
  9 25  2  0
 17 25  1  0
  9 26  1  0
 18 26  2  0
 10 27  2  0
 13 27  1  0
 10 28  1  0
 18 28  1  0
 20 28  1  1
 12 29  2  0
 14 30  1  1
 16 31  1  1
 19 32  2  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 20 42  1  0
 15 43  1  1
 33 45  1  0
 34 45  1  0
 35 45  2  0
 43 45  1  0
 36 46  1  0
 37 46  2  0
 40 46  1  0
 44 46  1  0
 38 47  1  0
 39 47  2  0
 41 47  1  0
 44 47  1  0
  6 48  1  0
M  END
> <Source_Id>
M_204
M_838
M_1006
M_1042
M_1110

> <Synonyms>
Coenzyme A
Coenzyme A
Coenzyme A
Coenzyme A
Coenzyme A

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCS

> <MMDid>
182

> <Molecular_Formula>
C21H36N7O16P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.115215

$$$$

  SciTegic01210910582D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
 17 21  1  0
  6 22  1  0
 19 22  1  0
  7 23  1  0
 18 23  1  0
  8 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 13 26  1  0
 18 26  2  0
 14 27  1  0
 19 27  2  0
 15 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 15 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 16 32  1  0
 24 32  2  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 25 37  1  0
 29 37  1  0
 26 38  1  0
 31 38  1  0
 27 39  1  0
 30 39  1  0
 28 40  1  0
 32 40  1  0
 33 41  1  0
 33 42  2  0
 34 43  1  0
 34 44  2  0
 35 45  1  0
 35 46  2  0
 36 47  1  0
 36 48  2  0
M  END
> <Source_Id>
M_205
C03263
HMDB01261
COPROPORPHYRINOGEN_III
DB04461

> <Synonyms>
Coproporphyrinogen III
Coproporphyrinogen III
Coproporphyrinogen III
coproporphyrinogen III
Coproporphyrin Iii

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Coproporphyrinogen III

> <Canonical_Smiles>
Cc1c(CCC(=O)O)c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C

> <MMDid>
183

> <Molecular_Formula>
C36H44N4O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.315916

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  4  6  1  0
  5  6  1  0
  4  7  1  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  5  8  1  0
  6  9  1  1
  7 10  2  0
  7 11  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
M_206
M_626
M_840
M_1111
C15025
HMDB00062
D02176

> <Synonyms>
L-Carnitine
L-Carnitine
L-Carnitine
L-Carnitine
(S)-Carnitine
 D-Carnitine
L-Carnitine
Levocarnitine (JAN/USP/INN)
 Carnitor (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Carnitine

> <Canonical_Smiles>
C[N+](C)(C)C[C@@H](O)CC(=O)[O-]

> <MMDid>
184

> <Molecular_Formula>
C7H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.105194

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  2  0
  4  7  1  0
  4  8  2  0
M  END
> <Source_Id>
M_207
M_627
C00380
CYTOSINE

> <Synonyms>
Cytosine
Cytosine
Cytosine
cytosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cytosine

> <Canonical_Smiles>
NC1=NC(=O)NC=C1

> <MMDid>
185

> <Molecular_Formula>
C4H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.043262

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  1  0
  5 11  2  0
  9 11  1  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 23  1  0
  4 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Source_Id>
M_208
M_841

> <Synonyms>
CTP
CTP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
CTP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O

> <MMDid>
186

> <Molecular_Formula>
C9H16N3O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.984518

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  1  0
  3  6  2  0
  1  7  1  0
M  END
> <Source_Id>
M_209
M_628
C00793
HMDB03417
D00026

> <Synonyms>
L-Cysteine
L-Cysteine
D-Cysteine
 D-Amino-3-mercaptopropionic acid
D-Cysteine
L-Cysteine (JAN)
 Ecolan (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Cysteine

> <Canonical_Smiles>
N[C@H](CS)C(=O)O

> <MMDid>
187

> <Molecular_Formula>
C3H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.01975

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  4  8  1  1
  5  9  1  1
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  2 14  1  0
  3 14  1  0
M  END
> <Source_Id>
M_210
M_1112
C02291

> <Synonyms>
L-Cystathionine
L-Cystathionine
L-Cystathionine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
L-Cystathionine

> <Canonical_Smiles>
N[C@H](CCSC[C@@H](N)C(=O)O)C(=O)O

> <MMDid>
188

> <Molecular_Formula>
C7H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.067429

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  1  0
  5 11  2  0
  9 11  1  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  3 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  2  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
M_212
M_629

> <Synonyms>
Cytidine
Cytidine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Cytidine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O

> <MMDid>
189

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  2 16  1  0
  5 17  1  1
  6 18  1  0
  7 18  1  0
M  END
> <Source_Id>
M_213
M_630

> <Synonyms>
Deoxyadenosine
Deoxyadenosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Deoxyadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3C[C@@H](O)[C@H](CO)O3

> <MMDid>
190

> <Molecular_Formula>
C10H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.10184

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  5 16  1  1
  2 22  1  0
  6 23  1  0
  7 23  1  0
 17 25  1  0
 18 25  1  0
 19 25  2  0
 24 25  1  0
 20 26  1  0
 21 26  2  0
 22 26  1  0
 24 26  1  0
M  END
> <Source_Id>
M_214
M_1007

> <Synonyms>
dADP
dADP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
dADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3C[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
191

> <Molecular_Formula>
C10H15N5O9P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.034504

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  5 16  1  1
  2 20  1  0
  6 21  1  0
  7 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source_Id>
M_215

> <Synonyms>
dAMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3C[C@@H](O)[C@H](COP(=O)(O)O)O3

> <MMDid>
192

> <Molecular_Formula>
C10H14N5O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.068172

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_216
M_631

> <Synonyms>
7,8-Diaminononanoate
7,8-Diaminononanoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
7,8-Diaminononanoate

> <Canonical_Smiles>
CC(N)C(N)CCCCCC(=O)[O-]

> <MMDid>
193

> <Molecular_Formula>
C9H19N2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
187.144104

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  5 16  1  1
  2 24  1  0
  6 25  1  0
  7 25  1  0
 17 28  1  0
 18 28  1  0
 19 28  2  0
 26 28  1  0
 20 29  1  0
 21 29  2  0
 24 29  1  0
 27 29  1  0
 22 30  1  0
 23 30  2  0
 26 30  1  0
 27 30  1  0
M  END
> <Source_Id>
M_217

> <Synonyms>
dATP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3C[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
194

> <Molecular_Formula>
C10H16N5O12P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.000836

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
M_219
M_632
M_1114
C01571
HMDB00511
CPD-3617
LMFA01010010
DB03600
DB03838

> <Synonyms>
Decanoate (n-C10:0)
Decanoate (n-C10:0)
Decanoate (n-C10:0)
Decanoic acid
 Decanoate
 Decylic acid
 n-Capric acid
Capric acid
n-decanoate
LMFA01010010
Decanoic Acid
Capric Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Decanoate (n-C10:0)

> <Canonical_Smiles>
CCCCCCCCCC(=O)O

> <MMDid>
195

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910582D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  1  0
 13 34  1  0
 29 34  1  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  2  0
 22 40  2  0
 24 41  1  1
 26 42  1  1
 29 43  2  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
M_220
M_1115

> <Synonyms>
Decanoyl-CoA (n-C10:0CoA)
Decanoyl-CoA (n-C10:0CoA)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Decanoyl-CoA (n-C10:0CoA)

> <Canonical_Smiles>
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
196

> <Molecular_Formula>
C31H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.25098

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  1  7  1  0
  6  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
 10 13  1  0
  5 14  1  0
  3 15  2  0
 11 15  1  0
  3 16  1  0
 12 16  2  0
  4 17  2  0
  8 17  1  0
  5 18  1  0
 11 18  1  0
  4 19  1  0
 12 19  1  0
 13 19  1  1
  7 20  2  0
  7 21  1  0
  9 22  1  1
 10 23  1  1
 14 24  2  0
 14 25  1  0
  2 29  1  0
  6 30  1  0
 13 30  1  0
 26 31  1  0
 27 31  1  0
 28 31  2  0
 29 31  1  0
M  END
> <Source_Id>
M_221

> <Synonyms>
N6-(1,2-Dicarboxyethyl)-AMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N6-(1,2-Dicarboxyethyl)-AMP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)n2cnc3c(NC(CC(=O)O)C(=O)O)ncnc23

> <MMDid>
197

> <Molecular_Formula>
C14H18N5O11P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.074047

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  0
  9 14  1  0
  4 20  1  0
  6 21  1  0
  8 21  1  0
 15 23  1  0
 16 23  1  0
 17 23  2  0
 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  END
> <Source_Id>
M_222
M_1008

> <Synonyms>
dCDP
dCDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
dCDP

> <Canonical_Smiles>
OC1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
198

> <Molecular_Formula>
C9H15N3O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.023271

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_223

> <Synonyms>
dCMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dCMP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
199

> <Molecular_Formula>
C9H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.056939

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  END
> <Source_Id>
M_224

> <Synonyms>
dCTP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dCTP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
200

> <Molecular_Formula>
C9H16N3O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.989603

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  4 13  1  0
  5 14  1  0
  9 15  1  0
  6 16  1  0
  8 16  1  0
M  END
> <Source_Id>
M_225
M_633

> <Synonyms>
Deoxycytidine
Deoxycytidine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Deoxycytidine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](CC1O)N2C=CC(=N)N=C2O

> <MMDid>
201

> <Molecular_Formula>
C9H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.090607

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
M_226
M_634
M_1117
C02679
HMDB00638
DODECANOATE
LMFA01010012
DB03017

> <Synonyms>
Dodecanoate (n-C12:0)
Dodecanoate (n-C12:0)
Dodecanoate (n-C12:0)
Dodecanoic acid
 Dodecanoate
 Dodecylcarboxylate
 Lauric acid
Dodecanoic acid
dodecanoate
LMFA01010012
Lauric Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Dodecanoate (n-C12:0)

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)O

> <MMDid>
202

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910582D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  1  0
 15 36  1  0
 31 36  1  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  2  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  2  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
M_228
M_1118

> <Synonyms>
Dodecanoyl-CoA (n-C12:0CoA)
Dodecanoyl-CoA (n-C12:0CoA)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Dodecanoyl-CoA (n-C12:0CoA)

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
203

> <Molecular_Formula>
C33H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.28228

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 23  1  0
  5 24  1  0
  6 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
M_229
M_1009

> <Synonyms>
dGDP
dGDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
dGDP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
204

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 21  1  0
  5 22  1  0
  6 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source_Id>
M_230

> <Synonyms>
dGMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dGMP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
205

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  2 16  1  0
  4 17  1  1
  9 18  1  0
  5 19  1  0
  6 19  1  0
M  END
> <Source_Id>
M_231
M_635

> <Synonyms>
Deoxyguanosine
Deoxyguanosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Deoxyguanosine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
206

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 25  1  0
  5 26  1  0
  6 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  END
> <Source_Id>
M_232

> <Synonyms>
dGTP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dGTP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
207

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
M  END
> <Source_Id>
M_233
C00184
HMDB01882
DIHYDROXYACETONE
C00184
M_dha_c
D07841
DB01775

> <Synonyms>
Dihydroxyacetone
Glycerone
 Dihydroxyacetone
 1,3-Dihydroxyacetone
 1,3-Dihydroxy-2-propanone
 1,3-Dihydroxypropan-2-one
Dihydroxyacetone
dihydroxy-acetone
Glycerone
Dihydroxyacetone
Dihydroxyacetone (USP)
 Chromelin (TN)
Dihydroxyacetone

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Dihydroxyacetone

> <Canonical_Smiles>
OCC(=O)CO

> <MMDid>
208

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  3  5  2  0
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  END
> <Source_Id>
M_234
M_844
C00111
HMDB01473
DIHYDROXY-ACETONE-PHOSPHATE
DB04326

> <Synonyms>
Dihydroxyacetone phosphate
Dihydroxyacetone phosphate
Glycerone phosphate
 Dihydroxyacetone phosphate
Dihydroxyacetone phosphate
dihydroxy-acetone phosphate
1,3-Dihydroxyacetonephosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Dihydroxyacetone phosphate

> <Canonical_Smiles>
OCC(=O)COP(=O)(O)O

> <MMDid>
209

> <Molecular_Formula>
C3H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.998027

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  2  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  END
> <Source_Id>
M_235
M_845

> <Synonyms>
7,8-Dihydrofolate
7,8-Dihydrofolate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
7,8-Dihydrofolate

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=N)N=C3O)cc1)C(=O)O

> <MMDid>
210

> <Molecular_Formula>
C19H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.155333

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  2 15  1  0
  4 16  1  1
  6 17  1  1
  8 18  1  0
M  END
> <Source_Id>
M_236
M_848

> <Synonyms>
Dihydroneopterin
Dihydroneopterin

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Dihydroneopterin

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=N)N=C2O

> <MMDid>
211

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  1
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_237

> <Synonyms>
(S)-Dihydroorotate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-Dihydroorotate

> <Canonical_Smiles>
OC(=O)[C@H]1CC(=NC(=N1)O)[O-]

> <MMDid>
212

> <Molecular_Formula>
C5H5N2O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
157.024384

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  1  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
  6 16  1  0
  8 17  2  0
  2 21  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  1  0
M  END
> <Source_Id>
M_238

> <Synonyms>
Dihydroneopterin monophosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Dihydroneopterin monophosphate

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(=N2)C(O)C(O)COP(=O)(O)O)N1

> <MMDid>
213

> <Molecular_Formula>
C9H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.063087

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 14 15  1  0
  5 16  1  0
  8 16  1  0
  6 17  1  0
 11 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  1  0
 14 19  2  0
 12 20  1  0
 14 20  1  0
 12 21  2  0
 13 22  2  0
 13 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
M_239
M_849

> <Synonyms>
Dihydropteroate
Dihydropteroate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Dihydropteroate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)[O-])CN2)C(=O)N1

> <MMDid>
214

> <Molecular_Formula>
C14H13N6O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.104365

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  3 12  1  0
 10 12  2  0
  4 13  2  0
  8 13  1  0
  4 14  1  0
  7 14  1  1
  9 14  1  0
  2 15  1  0
  5 16  1  1
 10 17  1  0
  6 18  1  0
  7 18  1  0
M  END
> <Source_Id>
M_240
M_636

> <Synonyms>
Deoxyinosine
Deoxyinosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Deoxyinosine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3c(O)ncnc23

> <MMDid>
215

> <Molecular_Formula>
C10H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.085856

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  5 14  1  0
  9 14  2  0
 11 15  2  0
 13 15  1  0
 12 16  2  0
 13 16  1  0
  3 17  1  0
  6 17  1  0
 11 17  1  0
  4 18  1  0
  7 19  1  1
  8 20  1  1
 10 21  1  1
 12 22  1  0
 13 23  2  0
M  END
> <Source_Id>
M_242

> <Synonyms>
6,7-Dimethyl-8-(1-D-ribityl)lumazine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
6,7-Dimethyl-8-(1-D-ribityl)lumazine

> <Canonical_Smiles>
CC1=C(C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=NC(=O)N=C(O)C2=N1

> <MMDid>
216

> <Molecular_Formula>
C13H18N4O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.122636

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4 11  1  0
  6 13  1  0
  7 13  1  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
M  END
> <Source_Id>
M_243
C00235
HMDB01120
LMPR01010001
DB01785

> <Synonyms>
Dimethylallyl diphosphate
Dimethylallyl diphosphate
 Prenyl diphosphate
 2-Isopentenyl diphosphate
 delta2-Isopentenyl diphosphate
 delta-Prenyl diphosphate
 DMAPP
Dimethylallylpyrophosphate
LMPR01010001
Dimethylallyl Diphosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Dimethylallyl diphosphate

> <Canonical_Smiles>
CC(=CCOP(=O)(O)OP(=O)(O)O)C

> <MMDid>
217

> <Molecular_Formula>
C5H12O7P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.005829

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
  9 21  1  0
 17 22  1  0
  7 23  2  0
 17 23  1  0
  7 24  1  0
 18 24  2  0
  8 25  2  0
 12 25  1  0
  3 26  2  0
  4 26  1  0
 19 26  1  1
  8 27  1  0
 18 27  1  0
 20 27  1  1
 13 28  1  1
 14 29  1  1
 15 30  1  1
 16 31  1  1
 21 32  1  0
 21 33  2  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 19 40  1  0
 11 41  1  0
 20 41  1  0
 34 43  1  0
 35 43  2  0
 38 43  1  0
 42 43  1  0
 36 44  1  0
 37 44  2  0
 39 44  1  0
 42 44  1  0
M  CHG  1  26   1
M  END
> <Source_Id>
M_244
M_850
M_1010

> <Synonyms>
Deamino-NAD+
Deamino-NAD+
Deamino-NAD+

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Deamino-NAD+

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)[n+]5cccc(c5)C(=O)O)[C@H](O)[C@@H]3O

> <MMDid>
218

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
665.101517

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 16  1  0
M  END
> <Source_Id>
M_245
C00381

> <Synonyms>
Dolichol
Dolichol

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dolichol

> <Canonical_Smiles>
CC(CCO)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
219

> <Molecular_Formula>
C15H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.214015

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 19  1  0
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  1  0
M  END
> <Source_Id>
M_246
M_1044
C00110
HMDB06353

> <Synonyms>
Dolichol phosphate
Dolichol phosphate
Dolichyl phosphate
 Dolichol phosphate
Dolichol phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dolichol phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
220

> <Molecular_Formula>
C15H29O4P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.180347

$$$$

  SciTegic01210910582D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 11  7  1  1
  3 12  1  0
 11 14  1  0
 14 15  1  0
 13 17  2  0
 13 18  1  0
 16 19  1  0
 15 20  1  0
  1 21  1  0
  2 21  1  0
  8 21  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 12 23  1  0
  4 24  1  0
 19 24  1  0
  9 25  2  0
 17 25  1  0
  9 26  1  0
 18 26  2  0
 10 27  2  0
 13 27  1  0
 10 28  1  0
 18 28  1  0
 20 28  1  1
 12 29  2  0
 14 30  1  1
 15 31  1  1
 16 32  1  1
 19 33  2  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 20 40  1  0
 34 42  1  0
 35 42  2  0
 38 42  1  0
 41 42  1  0
 36 43  1  0
 37 43  2  0
 39 43  1  0
 41 43  1  0
  6 44  1  0
M  END
> <Source_Id>
M_247
M_851

> <Synonyms>
Dephospho-CoA
Dephospho-CoA

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Dephospho-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCS

> <MMDid>
221

> <Molecular_Formula>
C21H35N7O13P2S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.148883

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  1
  5  9  1  1
M  END
> <Source_Id>
M_248

> <Synonyms>
Deoxyribose

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Deoxyribose

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)CC=O

> <MMDid>
222

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 62 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 19  1  0
  4 20  1  0
 11 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  1  0
 23  5  1  1
 24  6  1  1
 13 25  1  0
 19 25  2  0
 13 26  1  0
 20 26  2  0
 14 27  1  0
 21 27  2  0
 15 28  1  0
 22 28  2  0
 14 29  2  0
 23 29  1  0
 16 30  2  0
 24 30  1  0
 15 31  2  0
 16 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 41  1  1  1
 17 41  1  0
 23 41  1  0
 32 41  1  0
 42  2  1  1
 18 42  1  0
 24 42  1  0
 31 42  1  0
 25 43  1  0
 27 43  1  0
 26 44  1  0
 28 44  1  0
 29 45  1  0
 32 45  2  0
 30 46  1  0
 31 46  1  0
 33 47  1  0
 33 48  2  0
 34 49  1  0
 34 50  2  0
 35 51  1  0
 35 52  2  0
 36 53  1  0
 36 54  2  0
 37 55  1  0
 37 56  2  0
 38 57  1  0
 38 58  2  0
 39 59  1  0
 39 60  2  0
 40 61  1  0
 40 62  2  0
M  END
> <Source_Id>
M_249

> <Synonyms>
dihydrosirohydrochlorin

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dihydrosirohydrochlorin

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@@H](CCC(=O)O)\C\2=C\C3=N\C(=C/c4[nH]c(Cc5[nH]c(\C=C\1/N2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)\[C@H](CCC(=O)O)[C@]3(C)CC(=O)O

> <MMDid>
223

> <Molecular_Formula>
C42H48N4O16

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.306536

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  7 11  1  0
 10 11  1  0
  8 12  1  0
 10 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  2  0
M  END
> <Source_Id>
M_250
C01909
DETHIOBIOTIN
DB03775

> <Synonyms>
Dethiobiotin
Dethiobiotin
 Desthiobiotin
dethiobiotin
D-Dethiobiotin

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Dethiobiotin

> <Canonical_Smiles>
CC1NC(=O)NC1CCCCCC(=O)O

> <MMDid>
224

> <Molecular_Formula>
C10H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.131743

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  1  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  2  0
 10 15  2  0
  4 21  1  0
  7 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  END
> <Source_Id>
M_251

> <Synonyms>
dTDP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dTDP

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
225

> <Molecular_Formula>
C10H16N2O11P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.022937

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  1  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  2  0
 10 15  2  0
  4 19  1  0
  7 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
M_252

> <Synonyms>
dTMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dTMP

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
226

> <Molecular_Formula>
C10H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.056605

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  1  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  2  0
 10 15  2  0
  4 23  1  0
  7 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Source_Id>
M_253
M_637

> <Synonyms>
dTTP
dTTP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
dTTP

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
227

> <Molecular_Formula>
C10H17N2O14P3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.989269

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  7 13  1  0
  9 14  2  0
  4 20  1  0
  6 21  1  0
  8 21  1  0
 15 23  1  0
 16 23  1  0
 17 23  2  0
 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  END
> <Source_Id>
M_254
M_1011

> <Synonyms>
dUDP
dUDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
dUDP

> <Canonical_Smiles>
OC1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
228

> <Molecular_Formula>
C9H14N2O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.007287

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  1
  7 13  1  0
  9 14  2  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_255
M_1012

> <Synonyms>
dUMP
dUMP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
dUMP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
229

> <Molecular_Formula>
C9H13N2O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.040955

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
  9 11  1  0
  4 12  1  0
  5 13  1  1
  7 14  1  0
  9 15  2  0
  6 16  1  0
  8 16  1  0
M  END
> <Source_Id>
M_256
M_638

> <Synonyms>
Deoxyuridine
Deoxyuridine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Deoxyuridine

> <Canonical_Smiles>
OC[C@@H]1OC(C[C@H]1O)N2C=CC(=NC2=O)O

> <MMDid>
230

> <Molecular_Formula>
C9H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.074623

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  1
  7 13  1  0
  9 14  2  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  END
> <Source_Id>
M_257

> <Synonyms>
dUTP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
dUTP

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
231

> <Molecular_Formula>
C9H15N2O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.973619

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  1
  3  7  1  1
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
M  END
> <Source_Id>
M_258
M_852
M_1119

> <Synonyms>
L-erythro-4-Hydroxyglutamate
L-erythro-4-Hydroxyglutamate
L-erythro-4-Hydroxyglutamate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-erythro-4-Hydroxyglutamate

> <Canonical_Smiles>
N[C@H](C[C@H](O)C(=O)O)C(=O)O

> <MMDid>
232

> <Molecular_Formula>
C5H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.048074

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
  1  5  2  0
  3  6  1  1
  4  7  1  1
  2 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
M  CHG  2   8  -1   9  -1
M  END
> <Source_Id>
M_259
M_853

> <Synonyms>
D-Erythrose 4-phosphate
D-Erythrose 4-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
D-Erythrose 4-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)([O-])[O-])[C@H](O)C=O

> <MMDid>
233

> <Molecular_Formula>
C4H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
197.991844

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  2  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  7  2  0
  3  8  1  0
  4  8  1  0
  5  9  1  1
  6 10  1  1
  2 14  1  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
M_260

> <Synonyms>
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)([O-])[O-])[C@H](O)c1cnc[nH]1

> <MMDid>
234

> <Molecular_Formula>
C6H9N2O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
236.018727

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  3 19  2  0
  7 19  1  0
 18 19  1  0
 20  4  1  1
  8 20  1  0
 21  9  1  1
 17 21  1  0
 13 22  1  0
 17 22  1  0
 10 23  2  0
 24 11  1  1
 20 24  1  0
 25 12  1  1
 23 25  1  0
 26 14  1  1
 23 26  1  0
 27  5  1  1
 15 27  1  0
 21 27  1  0
 26 27  1  0
 28  6  1  1
 16 28  1  0
 24 28  1  0
 25 28  1  0
 22 29  1  1
M  END
> <Source_Id>
M_261
M_639

> <Synonyms>
episterol
episterol

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
episterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
235

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  5 14  1  1
  6 15  1  1
  7 16  1  1
  8 17  1  1
  9 18  1  1
 10 19  1  1
 11 20  1  1
  2 21  1  0
 12 21  1  1
  4 22  1  0
 11 22  1  0
  3 23  1  0
 12 23  1  0
M  END
> <Source_Id>
M_262

> <Synonyms>
Epimelibiose

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Epimelibiose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
236

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
 19  3  1  1
  7 19  1  0
 18 19  1  0
 20  4  1  1
  8 20  1  0
  9 21  2  0
 17 21  1  0
 13 22  1  0
 17 22  1  0
 10 23  2  0
 24 11  1  1
 20 24  1  0
 25 12  1  1
 23 25  1  0
 26 14  1  1
 23 26  1  0
 27  5  1  1
 15 27  1  0
 21 27  1  0
 26 27  1  0
 28  6  1  1
 16 28  1  0
 24 28  1  0
 25 28  1  0
 22 29  1  1
M  END
> <Source_Id>
M_263
M_640
M_1045

> <Synonyms>
Ergosterol
Ergosterol
Ergosterol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Ergosterol

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
237

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  3 19  2  0
  7 19  1  0
 18 19  1  0
 20  4  1  1
  8 20  1  0
  9 21  2  0
 17 21  1  0
 13 22  1  0
 17 22  1  0
 10 23  2  0
 24 11  1  1
 20 24  1  0
 25 12  1  1
 23 25  1  0
 26 14  1  1
 23 26  1  0
 27  5  1  1
 15 27  1  0
 21 27  1  0
 26 27  1  0
 28  6  1  1
 16 28  1  0
 24 28  1  0
 25 28  1  0
 22 29  1  1
M  END
> <Source_Id>
M_265
M_1046

> <Synonyms>
Ergosta-5,7,22,24,(28)-tetraen-3beta-ol
Ergosta-5,7,22,24,(28)-tetraen-3beta-ol

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Ergosta-5,7,22,24,(28)-tetraen-3beta-ol

> <Canonical_Smiles>
CC(C)C(=C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
238

> <Molecular_Formula>
C28H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.323565

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  2 10  1  0
  5 10  1  0
M  END
> <Source_Id>
M_267

> <Synonyms>
D-erythro-Ascorbate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-erythro-Ascorbate

> <Canonical_Smiles>
OC[C@@H]1OC(=O)C(=C1O)O

> <MMDid>
239

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.021525

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
M_268
M_641
C00189
HMDB00149
ETHANOL-AMINE
D05074
DB03994

> <Synonyms>
Ethanolamine
Ethanolamine
Ethanolamine
 Aminoethanol
 2-Hydroxyethylamine
Ethanolamine
ethanolamine
Monoethanolamine (NF)
Ethanolamine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Ethanolamine

> <Canonical_Smiles>
NCCO

> <MMDid>
240

> <Molecular_Formula>
C2H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
61.052764

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  4  8  1  0
  5  8  1  0
  6  8  2  0
  7  8  1  0
M  END
> <Source_Id>
M_269
C00346
HMDB00224
C00346
M_ethamp_c
M_ethamp_r
DB04403

> <Synonyms>
Ethanolamine phosphate
Ethanolamine phosphate
 O-Phosphorylethanolamine
 Phosphoethanolamine
 O-Phosphoethanolamine
O-Phosphoethanolamine
Ethanolamine phosphate
Ethanolamine phosphate
Ethanolamine phosphate
Colamine Phosphoric Acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Ethanolamine phosphate

> <Canonical_Smiles>
NCCOP(=O)(O)O

> <MMDid>
241

> <Molecular_Formula>
C2H8NO4P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.019096

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
M  END
> <Source_Id>
M_270
M_642
M_854
C00469
HMDB00108
ETOH
C00469
M_etoh_c
M_etoh_x
D00068
DB00898

> <Synonyms>
Ethanol
Ethanol
Ethanol
Ethanol
 Ethyl alcohol
 Methylcarbinol
 Dehydrated ethanol
Ethanol
ethanol
Ethanol
Ethanol
Ethanol
Anhydrous ethanol (JP15)
 Alcohol (USP)
 Dehydrated ethanol
 Dehydrated ethanol (TN)
Ethanol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Ethanol

> <Canonical_Smiles>
CCO

> <MMDid>
242

> <Molecular_Formula>
C2H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
46.041865

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_271

> <Synonyms>
D-Fructose 1-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Fructose 1-phosphate

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)(O)O

> <MMDid>
243

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  6  2  1  1
  5  6  1  0
  2  7  1  0
  4  8  1  1
  5  9  1  1
  1 16  1  0
  3 17  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_272

> <Synonyms>
D-Fructose 2,6-bisphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Fructose 2,6-bisphosphate

> <Canonical_Smiles>
OC[C@@]1(OP(=O)(O)O)O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
244

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  2  0
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_273

> <Synonyms>
D-Fructose 6-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Fructose 6-phosphate

> <Canonical_Smiles>
OCC(=O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
245

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  2  0
 24 33  2  0
 27 33  1  0
 25 34  1  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  2  0
 27 43  2  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  END
> <Source_Id>
M_274
M_855

> <Synonyms>
Flavin adenine dinucleotide oxidized
Flavin adenine dinucleotide oxidized

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Flavin adenine dinucleotide oxidized

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
246

> <Molecular_Formula>
C27H33N9O15P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.15714

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
M  END
> <Source_Id>
M_275
C00067
C12942
HMDB01426
FORMALDEHYDE
C00067
M_fald_c
M_fald_l
M_fald_m
M_fald_x
D00017
D01494
DB03843

> <Synonyms>
Formaldehyde
Formaldehyde
 Methanal
 Oxomethane
 Oxomethylene
 Methylene oxide
 Formalin
Paraformaldehyde
Formaldehyde
formaldehyde
Formaldehyde
Formaldehyde
Formaldehyde
Formaldehyde
Formaldehyde
Formalin (JP15)
 Formaldehyde (USP)
Paraformaldehyde (JP15)
 Hyperband (TN)
Formaldehyde

> <Source>
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Formaldehyde

> <Canonical_Smiles>
C=O

> <MMDid>
247

> <Molecular_Formula>
CH2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
30.010565

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  6 10  1  1
  1 17  1  0
  2 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_276

> <Synonyms>
D-Fructose 1,6-bisphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Fructose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)C(=O)COP(=O)(O)O

> <MMDid>
248

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
M_277
M_643
M_857
C14818
FE+2
C14818
M_fe2_c
M_fe2_e
M_fe2_m

> <Synonyms>
Fe2+
Fe2+
Fe2+
Fe2+
 Fe(II)
 Ferrous ion
 Iron(2+)
Fe2+
Fe2+
Fe2+
Fe2+
Fe2+

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Fe2+

> <Canonical_Smiles>
[Fe+2]

> <MMDid>
249

> <Molecular_Formula>
Fe

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
53.9407128

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  3 19  2  0
  7 19  1  0
 18 19  1  0
 20  4  1  1
  8 20  1  0
 21  9  1  1
 17 21  1  0
 13 22  1  0
 17 22  1  0
 10 23  1  0
 24 11  1  1
 20 24  1  0
 25 12  1  1
 23 25  1  0
 14 26  1  0
 23 26  2  0
 27  5  1  1
 15 27  1  0
 21 27  1  0
 26 27  1  0
 28  6  1  1
 16 28  1  0
 24 28  1  0
 25 28  1  0
 22 29  1  1
M  END
> <Source_Id>
M_278
M_644

> <Synonyms>
fecosterol
fecosterol

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
fecosterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
250

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  3  9  1  0
  5 10  1  0
  8 10  1  0
  3 11  2  0
  5 12  2  0
  6 13  1  1
  7 14  1  1
  2 18  1  0
  4 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_279

> <Synonyms>
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide

> <Canonical_Smiles>
O[C@@H]1[C@H](O)C(NC(=O)CNC=O)O[C@H]1COP(=O)(O)O

> <MMDid>
251

> <Molecular_Formula>
C8H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.05152

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  1
 12 23  1  1
 14 24  1  1
 16 25  1  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  END
> <Source_Id>
M_280
M_645
M_859

> <Synonyms>
FMN
FMN
FMN

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
FMN

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C)O

> <MMDid>
252

> <Molecular_Formula>
C17H21N4O9P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.104618

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
  9 18  1  0
 13 18  1  0
 15 19  1  0
 17 19  1  0
 16 20  1  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 16 25  2  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  END
> <Source_Id>
M_281
M_860
C01847
FMNH2

> <Synonyms>
Reduced FMN
Reduced FMN
Reduced FMN
 FMNH2
FMNH2

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Reduced FMN

> <Canonical_Smiles>
Cc1cc2NC3=C(NC(=O)NC3=O)N(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C

> <MMDid>
253

> <Molecular_Formula>
C17H23N4O9P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.120268

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
M_282
M_646
M_861

> <Synonyms>
Formate
Formate
Formate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Formate

> <Canonical_Smiles>
[O-]C=O

> <MMDid>
254

> <Molecular_Formula>
CHO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
44.997106

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  1 10  1  0
  3 10  1  0
  5 11  2  0
  8 11  1  1
  3 12  2  0
  6 13  1  1
  7 14  1  1
  2 18  1  0
  4 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_283

> <Synonyms>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

> <Canonical_Smiles>
N\C(=N\[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O)\CNC=O

> <MMDid>
255

> <Molecular_Formula>
C8H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.067504

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  5 12  1  0
  3 13  2  0
  9 13  1  0
  2 14  1  0
  9 14  1  0
 10 14  1  1
  3 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  2  0
  1 22  1  0
  4 23  1  0
 10 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
M_284

> <Synonyms>
5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c1N=CO

> <MMDid>
256

> <Molecular_Formula>
C10H15N4O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.057668

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  2  0
 12 21  1  0
 16 23  1  0
 17 23  1  0
 18 23  2  0
 22 23  1  0
 19 24  1  0
 20 24  2  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
M_285
M_862
C00448
HMDB00961
LMPR0103010002

> <Synonyms>
Farnesyl diphosphate
Farnesyl diphosphate
trans,trans-Farnesyl diphosphate
 Farnesyl diphosphate
 Farnesyl pyrophosphate
 2-trans,6-trans-Farnesyl diphosphate
Farnesyl pyrophosphate
LMPR0103010002

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Farnesyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)C

> <MMDid>
257

> <Molecular_Formula>
C15H28O7P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.131029

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  1
  5 10  1  1
  6 11  1  0
  3 12  1  0
  6 12  1  0
M  END
> <Source_Id>
M_286
M_647
C01719

> <Synonyms>
D-Fructose
D-Fructose
L-Fructose
 L-arabino-Hexulose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Fructose

> <Canonical_Smiles>
OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O

> <MMDid>
258

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source_Id>
M_287
M_648
M_863
DB01677

> <Synonyms>
Fumarate
Fumarate
Fumarate
Fumarate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Fumarate

> <Canonical_Smiles>
[O-]C(=O)\C=C\C(=O)[O-]

> <MMDid>
259

> <Molecular_Formula>
C4H2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
113.994212

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_288
C00103

> <Synonyms>
D-Glucose 1-phosphate
D-Glucose 1-phosphate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1OC(OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
260

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  2  0
  3  5  1  0
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  END
> <Source_Id>
M_289
C00661
HMDB01112
L-GLYCERALDEHYDE-3-PHOSPHATE
GAP
DB02263

> <Synonyms>
Glyceraldehyde 3-phosphate
DL-Glyceraldehyde 3-phosphate
D-Glyceraldehyde 3-phosphate
L-glyceraldehyde-3-phosphate
D-glyceraldehyde-3-phosphate
Glyceraldehyde-3-Phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Glyceraldehyde 3-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C=O

> <MMDid>
261

> <Molecular_Formula>
C3H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.998027

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  6  8  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  3  9  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  1
  5 14  1  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
 14 16  1  0
 15 16  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
M_290
M_649

> <Synonyms>
sn-Glycero-3-phosphocholine
sn-Glycero-3-phosphocholine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
sn-Glycero-3-phosphocholine

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](O)CO

> <MMDid>
262

> <Molecular_Formula>
C8H21NO6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
258.1112

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  1 10  1  0
  3 11  1  1
  4 12  1  1
  5 13  1  1
  6 14  1  1
  7 15  1  1
  8 16  1  1
  2 19  1  0
  9 20  1  1
 17 21  1  0
 18 21  2  0
 19 21  1  0
 20 21  1  0
M  END
> <Source_Id>
M_291
M_650

> <Synonyms>
sn-Glycero-3-phospho-1-inositol
sn-Glycero-3-phospho-1-inositol

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
sn-Glycero-3-phospho-1-inositol

> <Canonical_Smiles>
OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
263

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  2  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_292
M_1047

> <Synonyms>
D-Glucose 6-phosphate
D-Glucose 6-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
D-Glucose 6-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)C=O

> <MMDid>
264

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  1  1
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
M_293
C01172

> <Synonyms>
beta-D-glucose 6-phosphate
beta-D-Glucose 6-phosphate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-glucose 6-phosphate

> <Canonical_Smiles>
O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
265

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
M_294
M_651
C01825
D04291

> <Synonyms>
D-Galactose
D-Galactose
L-Galactose
Galactose (NF)
 alpha-D-Galactose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
D-Galactose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
266

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  1
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_295
C00446

> <Synonyms>
alpha-D-Galactose 1-phosphate
alpha-D-Galactose 1-phosphate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
alpha-D-Galactose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
267

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  4  1  0
  3  5  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  1
  1  8  1  0
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  1
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_296

> <Synonyms>
D-Glucosamine 1-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Glucosamine 1-phosphate

> <Canonical_Smiles>
N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OP(=O)(O)O

> <MMDid>
268

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  4  1  0
  3  5  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  1  1
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
M_297
M_653

> <Synonyms>
D-Glucosamine 6-phosphate
D-Glucosamine 6-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
D-Glucosamine 6-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@H](O)O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
269

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  2  1  1
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  4  9  2  0
  7  9  1  0
  4 10  1  0
  5 11  1  1
  6 12  1  1
  2 16  1  0
  3 17  1  0
  7 17  1  0
 13 18  1  0
 14 18  1  0
 15 18  2  0
 16 18  1  0
M  END
> <Source_Id>
M_298

> <Synonyms>
N1-(5-Phospho-D-ribosyl)glycinamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N1-(5-Phospho-D-ribosyl)glycinamide

> <Canonical_Smiles>
NCC(=NC1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O)O

> <MMDid>
270

> <Molecular_Formula>
C7H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.056605

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
M  END
> <Source_Id>
M_299
M_654
M_864
C00266
HMDB03344
GLYCOLALDEHYDE
C00266
M_gcald_c
M_gcald_m

> <Synonyms>
Glycolaldehyde
Glycolaldehyde
Glycolaldehyde
Glycolaldehyde
 Hydroxyacetaldehyde
Glycolaldehyde
glycolaldehyde
Glycolaldehyde
Glycolaldehyde
Glycolaldehyde

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glycolaldehyde

> <Canonical_Smiles>
OCC=O

> <MMDid>
271

> <Molecular_Formula>
C2H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.02113

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  1  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  1  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  2  0
  1 24  1  0
  3 25  1  0
  9 25  1  0
 19 27  1  0
 20 27  1  0
 21 27  2  0
 26 27  1  0
 22 28  1  0
 23 28  2  0
 24 28  1  0
 26 28  1  0
M  END
> <Source_Id>
M_300
M_751
M_865
M_1013

> <Synonyms>
GDP
GDP
GDP
GDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
GDP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)C(=O)N1

> <MMDid>
272

> <Molecular_Formula>
C10H15N5O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.024334

$$$$

  SciTegic01210910582D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  1 22  1  0
  7 23  1  1
  8 24  1  1
  9 25  1  1
 10 26  1  1
 11 27  1  1
 13 28  1  0
  2 33  1  0
  5 34  1  0
 14 34  1  0
  4 35  1  0
 15 35  1  0
 15 36  1  1
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
M_301
M_752

> <Synonyms>
GDP-D-mannose
GDP-D-mannose

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
GDP-D-mannose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4C(=NC(=N)Nc34)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
273

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
 15 16  1  0
  1 17  1  0
  2 17  1  0
  9 17  2  0
  3 18  1  0
 10 18  1  0
 11 18  2  0
  4 19  1  0
 12 19  1  0
 13 19  2  0
  5 20  1  0
 14 20  1  0
 15 20  2  0
 16 26  1  0
 21 28  1  0
 22 28  1  0
 23 28  2  0
 27 28  1  0
 24 29  1  0
 25 29  2  0
 26 29  1  0
 27 29  1  0
M  END
> <Source_Id>
M_302
C00353
HMDB01285
HMDB04486
LMPR0104010001

> <Synonyms>
Geranylgeranyl diphosphate
Geranylgeranyl diphosphate
 Geranylgeranyl pyrophosphate
 all-trans-Geranylgeranyl diphosphate
 all-trans-Geranylgeranyl pyrophosphate
Geranyl-PP
trans,trans,cis-Geranylgeranyl diphosphate
LMPR0104010001

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Geranylgeranyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)C

> <MMDid>
274

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  1
  7 14  1  1
  8 15  1  1
  3 16  1  0
  9 16  1  1
  5 17  1  0
  9 17  1  0
M  END
> <Source_Id>
M_303

> <Synonyms>
Galactosylglycerol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Galactosylglycerol

> <Canonical_Smiles>
OCC(O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
275

> <Molecular_Formula>
C9H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.10017

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
M_305
M_656
M_1014
M_1072
C00819
HMDB03423

> <Synonyms>
L-Glutamine
L-Glutamine
L-Glutamine
L-Glutamine
D-Glutamine
 D-2-Aminoglutaramic acid
D-Glutamine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Glutamine

> <Canonical_Smiles>
N[C@H](CCC(=O)N)C(=O)O

> <MMDid>
276

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  3   6   1   8  -1  10  -1
M  END
> <Source_Id>
M_308
M_657
M_866
M_1015
M_1073
M_1120

> <Synonyms>
L-Glutamate
L-Glutamate
L-Glutamate
L-Glutamate
L-Glutamate
L-Glutamate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Glutamate

> <Canonical_Smiles>
[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]

> <MMDid>
277

> <Molecular_Formula>
C5H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
146.044785

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  5  8  2  0
  5  9  1  0
  4 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_309

> <Synonyms>
L-Glutamate 5-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Glutamate 5-phosphate

> <Canonical_Smiles>
N[C@H](CCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
278

> <Molecular_Formula>
C5H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.019491

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  1
  3  7  2  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
M_310
M_867

> <Synonyms>
L-Glutamate 5-semialdehyde
L-Glutamate 5-semialdehyde

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Glutamate 5-semialdehyde

> <Canonical_Smiles>
N[C@H](CCC=O)C(=O)O

> <MMDid>
279

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  1  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  4 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
M  END
> <Source_Id>
M_311

> <Synonyms>
5-L-Glutamyl-L-alanine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-L-Glutamyl-L-alanine

> <Canonical_Smiles>
C[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=O)O

> <MMDid>
280

> <Molecular_Formula>
C8H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.090273

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  4  1  0
  5  3  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  4  9  1  1
  5 10  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  8 15  2  0
  3 16  1  0
M  END
> <Source_Id>
M_312

> <Synonyms>
gamma-L-Glutamyl-L-cysteine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
gamma-L-Glutamyl-L-cysteine

> <Canonical_Smiles>
N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O

> <MMDid>
281

> <Molecular_Formula>
C8H14N2O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.062344

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
M_314
M_658
M_1121
C00048
M_glx_c
M_glx_m
M_glx_x

> <Synonyms>
Glyoxylate
Glyoxylate
Glyoxylate
Glyoxylate
Glyoxylate
Glyoxylate
Glyoxylate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glyoxylate

> <Canonical_Smiles>
[O-]C(=O)C=O

> <MMDid>
282

> <Molecular_Formula>
C2HO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
72.992021

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <Source_Id>
M_315
M_659
M_869
C00037
HMDB00123
GLY
C00037
M_gly_c
M_gly_e
M_gly_l
M_gly_m
M_gly_x
D00011
DB00145

> <Synonyms>
Glycine
Glycine
Glycine
Glycine
 Aminoacetic acid
 Gly
Glycine
glycine
Glycine
Glycine
Glycine
Glycine
Glycine
Glycine
Glycine (JP15/USP)
Glycine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Glycine

> <Canonical_Smiles>
NCC(=O)O

> <MMDid>
283

> <Molecular_Formula>
C2H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.032029

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  1
M  END
> <Source_Id>
M_316
C02426

> <Synonyms>
D-Glyceraldehyde
L-Glyceraldehyde
 L-2,3-Dihydroxypropionaldehyde
 L-2,3-Dihydroxypropanal
 L-Glycerose
 L-Aldotriose

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Glyceraldehyde

> <Canonical_Smiles>
OC[C@H](O)C=O

> <MMDid>
284

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
M  END
> <Source_Id>
M_317
M_660
C00116
HMDB00131
GLYCEROL
C00116
M_glyc_c
M_glyc_m
D00028
DB04077

> <Synonyms>
Glycerol
Glycerol
Glycerol
 Glycerin
 1,2,3-Trihydroxypropane
 1,2,3-Propanetriol
Glycerol
glycerol
Glycerol
Glycerol
Glycerol
Glycerin (JP15/USP)
 Concentrated glycerin (JP15)
 Glycerin, concentrated (JAN)
 Glycerol (INN)
Glycerol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Glycerol

> <Canonical_Smiles>
OCC(O)CO

> <MMDid>
285

> <Molecular_Formula>
C3H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.047345

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  1
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  END
> <Source_Id>
M_318
M_870
C00623

> <Synonyms>
Glycerol 3-phosphate
Glycerol 3-phosphate
Glycerol 1-phosphate
 sn-Glycerol 1-phosphate
 sn-Gro-1-P
 L-Glycerol 1-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glycerol 3-phosphate

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)O

> <MMDid>
286

> <Molecular_Formula>
C3H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.013677

$$$$

  SciTegic01210910582D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  6  2  1  1
  7  3  1  1
  8  4  1  1
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
  7 19  1  0
 13 19  1  0
  8 20  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  9 28  1  1
 10 29  1  1
 11 30  1  1
 12 31  1  1
 13 32  1  1
 14 33  1  1
 15 34  1  1
 16 35  1  1
 17 36  1  1
 18 37  1  1
 21 38  1  1
  4 39  1  0
 22 39  1  1
  7 40  1  0
 21 40  1  0
  5 41  1  0
 22 41  1  0
  6 42  1  0
 23 42  1  0
  8 43  1  0
 24 43  1  0
 19 44  1  1
 24 44  1  1
 20 45  1  1
 23 45  1  1
M  END
> <Source_Id>
M_319
M_1074

> <Synonyms>
glycogen
glycogen

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
glycogen

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)O[C@H]3CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
287

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
M_321
M_753

> <Synonyms>
GMP
GMP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
GMP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
288

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910582D

 55 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 13  2  0
  8 14  2  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 19 21  1  0
 20 22  1  0
  3 23  2  0
  7 23  1  0
  4 24  2  0
  8 24  1  0
 13 25  1  0
 19 25  2  0
 14 26  1  0
 20 26  2  0
 15 27  1  0
 19 27  1  0
 16 28  1  0
 20 28  1  0
  3 29  1  0
 13 29  1  0
 17 29  1  1
  4 30  1  0
 14 30  1  0
 18 30  1  1
  9 31  1  1
 10 32  1  1
 11 33  1  1
 12 34  1  1
 15 35  2  0
 16 36  2  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
 17 47  1  0
  6 48  1  0
 18 48  1  0
 37 52  1  0
 38 52  2  0
 45 52  1  0
 49 52  1  0
 39 53  1  0
 40 53  2  0
 46 53  1  0
 50 53  1  0
 41 54  1  0
 42 54  2  0
 49 54  1  0
 51 54  1  0
 43 55  1  0
 44 55  2  0
 50 55  1  0
 51 55  1  0
M  END
> <Source_Id>
M_322

> <Synonyms>
P1,P4-Bis(5'-guanosyl) tetraphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
P1,P4-Bis(5'-guanosyl) tetraphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@H](O)[C@@H]3O)C(=O)N1

> <MMDid>
289

> <Molecular_Formula>
C20H28N10O21P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.038103

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  4  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  2  0
  3 10  1  0
  6 10  1  0
  7 10  2  0
  8 16  1  0
 11 18  1  0
 12 18  1  0
 13 18  2  0
 17 18  1  0
 14 19  1  0
 15 19  2  0
 16 19  1  0
 17 19  1  0
M  END
> <Source_Id>
M_323
C00341
C05806
HMDB02239
LMPR0102010001
DB02552

> <Synonyms>
Geranyl diphosphate
Geranyl diphosphate
Geranyl pyrophosphate
LMPR0102010001
Geranyl Diphosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Geranyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)C

> <MMDid>
290

> <Molecular_Formula>
C10H20O7P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.068429

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  1  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  1  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  1 16  1  0
  5 17  1  1
  6 18  1  1
  8 19  2  0
  3 20  1  0
  9 20  1  0
M  END
> <Source_Id>
M_324
M_661
M_871

> <Synonyms>
Guanosine
Guanosine
Guanosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Guanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C(=O)N1

> <MMDid>
291

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  9  1  0
  2 10  1  0
 11  7  1  1
 12  8  1  1
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
 11 17  1  0
 12 18  1  0
  9 19  1  0
 10 20  1  0
  9 21  1  1
 10 22  1  1
  5 23  1  0
 17 23  1  0
  6 24  1  0
 18 24  1  0
 11 25  1  0
 13 25  1  0
 12 26  1  0
 14 26  1  0
 13 27  2  0
 14 28  2  0
 15 29  1  0
 15 30  2  0
 16 31  1  0
 16 32  2  0
 17 33  2  0
 18 34  2  0
 19 35  1  0
 19 36  2  0
 20 37  1  0
 20 38  2  0
  7 39  1  0
  8 40  1  0
 39 40  1  0
M  END
> <Source_Id>
M_325
M_662
M_872

> <Synonyms>
Oxidized glutathione
Oxidized glutathione
Oxidized glutathione

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Oxidized glutathione

> <Canonical_Smiles>
N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
292

> <Molecular_Formula>
C20H32N6O12S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.151966

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  1
  3 12  1  0
  9 12  1  0
  6 13  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  2  0
  9 17  2  0
 10 18  1  0
 10 19  2  0
  4 20  1  0
M  END
> <Source_Id>
M_326
M_663
M_873
M_1075

> <Synonyms>
Reduced glutathione
Reduced glutathione
Reduced glutathione
Reduced glutathione

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Reduced glutathione

> <Canonical_Smiles>
N[C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
293

> <Molecular_Formula>
C10H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.083808

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  1  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  1  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  2  0
  1 26  1  0
  3 27  1  0
  9 27  1  0
 19 30  1  0
 20 30  1  0
 21 30  2  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 26 31  1  0
 29 31  1  0
 24 32  1  0
 25 32  2  0
 28 32  1  0
 29 32  1  0
M  END
> <Source_Id>
M_327
M_874

> <Synonyms>
GTP
GTP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
GTP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)C(=O)N1

> <MMDid>
294

> <Molecular_Formula>
C10H16N5O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.990666

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  1  7  2  0
  2  7  1  0
  1  8  1  0
  3  8  1  0
  3  9  1  0
  5  9  2  0
  4 10  1  0
  5 10  1  0
  4 11  2  0
M  END
> <Source_Id>
M_328
M_664
M_875
C00242
GUANINE

> <Synonyms>
Guanine
Guanine
Guanine
Guanine
 2-Amino-6-hydroxypurine
guanine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Guanine

> <Canonical_Smiles>
NC1=Nc2[nH]cnc2C(=O)N1

> <MMDid>
295

> <Molecular_Formula>
C5H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.04941

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
M  END
> <Source_Id>
M_330
M_666
M_755
M_877
M_1017
M_1049
M_1077
M_1123
C00001
HMDB02111
WATER
C00001
M_h2o_c
M_h2o_e
M_h2o_g
M_h2o_l
M_h2o_m
M_h2o_n
M_h2o_r
M_h2o_x
D00001
D03703

> <Synonyms>
H2O
H2O
H2O
H2O
H2O
H2O
H2O
H2O
H2O
 Water
Water
H2O
H2O
H2O
H2O
H2O
H2O
H2O
H2O
H2O
H2O
Water (JP15/USP)
 Water, purified (JP15/USP)
 Purified water (JP15)
 Sterile purified water (JP15)
 Water for injection (JP15)
 Sterile water (TN)
Deuterium oxide (USAN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
H2O

> <Canonical_Smiles>
O

> <MMDid>
296

> <Molecular_Formula>
H2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
18.010565

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
M  END
> <Source_Id>
M_331
M_878
M_1018
M_1124
C00027
HMDB03125
HYDROGEN-PEROXIDE
C00027
M_h2o2_c
M_h2o2_e
M_h2o2_l
M_h2o2_m
M_h2o2_n
M_h2o2_x
D00008

> <Synonyms>
Hydrogen peroxide
Hydrogen peroxide
Hydrogen peroxide
Hydrogen peroxide
H2O2
 Hydrogen peroxide
 Oxydol
Hydrogen peroxide
H2O2
H2O2
Hydrogen peroxide
Hydrogen peroxide
Hydrogen peroxide
Hydrogen peroxide
Hydrogen peroxide
Hydrogen peroxide
Oxydol (JP15)
 Hydrogen peroxide (USP)
 Oxyfull (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Hydrogen peroxide

> <Canonical_Smiles>
OO

> <MMDid>
297

> <Molecular_Formula>
H2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
34.00548

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
M  END
> <Source_Id>
M_332
C00283
HMDB03276
S8
CPD-249
HS
C00283
D00024
D06526
D06527

> <Synonyms>
Hydrogen sulfide
Hydrogen sulfide
 Hydrogen-sulfide
 H2S
 Sulfide
Hydrogen sulfide
S0
sulfur donor
hydrogen sulfide
Hydrogen sulfide
Sulfur (JP15)
 Bensulfoid (TN)
Sulfur, precipitated (USP)
 Sastid (TN)
Sulfur, sublimed (USP)

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc
Edinburgh_SBML
KEGG_Drug
KEGG_Drug
KEGG_Drug

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Hydrogen sulfide

> <Canonical_Smiles>
S

> <MMDid>
298

> <Molecular_Formula>
H2S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
33.987721

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  3  7  2  0
  4  8  1  0
  5  8  1  0
  5  9  2  0
  7  9  1  0
  6 10  1  0
  6 11  1  1
  9 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  2  0
M  END
> <Source_Id>
M_333

> <Synonyms>
3-Hydroxy-L-kynurenine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Hydroxy-L-kynurenine

> <Canonical_Smiles>
N[C@H](CC(=O)c1cccc(O)c1N)C(=O)O

> <MMDid>
299

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
M_334
M_880
M_1020
C00288
HMDB00595
HCO3

> <Synonyms>
Bicarbonate
Bicarbonate
Bicarbonate
HCO3-
 Bicarbonate
 Hydrogencarbonate
 Acid carbonate
Hydrogen Carbonate
HCO3-

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Bicarbonate

> <Canonical_Smiles>
OC(=O)[O-]

> <MMDid>
300

> <Molecular_Formula>
CHO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
60.992021

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  4  7  1  0
  2  8  1  0
M  END
> <Source_Id>
M_335
M_1125

> <Synonyms>
L-Homocysteine
L-Homocysteine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Homocysteine

> <Canonical_Smiles>
N[C@H](CCS)C(=O)O

> <MMDid>
301

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
M_336
M_667
M_1126
C00249
HMDB00220
PALMITATE
LMFA01010001
D05341
DB03796

> <Synonyms>
Hexadecanoate (n-C16:0)
Hexadecanoate (n-C16:0)
Hexadecanoate (n-C16:0)
Hexadecanoic acid
 Hexadecanoate
 Hexadecylic acid
 Palmitic acid
 Palmitate
 Cetylic acid
Palmitic acid
palmitate
LMFA01010001
Palmitic acid (NF)
Palmitic Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Hexadecanoate (n-C16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
302

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
M_337
M_668
M_1127
C08362
LMFA01030056

> <Synonyms>
Hexadecenoate (n-C16:1)
Hexadecenoate (n-C16:1)
Hexadecenoate (n-C16:1)
(9Z)-Hexadecenoic acid
 Palmitoleic acid
 cis-9-Hexadecenoic acid
LMFA01030056

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexadecenoate (n-C16:1)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
303

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910582D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
M_340
M_669
M_1130

> <Synonyms>
hexacosanoate (n-C26:0)
hexacosanoate (n-C26:0)
hexacosanoate (n-C26:0)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
hexacosanoate (n-C26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
304

> <Molecular_Formula>
C26H51O2

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
395.388356

$$$$

  SciTegic01210910582D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 23 24  1  0
  1 25  1  0
  2 25  1  0
 13 25  2  0
  3 26  1  0
 14 26  1  0
 15 26  2  0
  4 27  1  0
 16 27  1  0
 17 27  2  0
  5 28  1  0
 18 28  1  0
 19 28  2  0
  6 29  1  0
 20 29  1  0
 21 29  2  0
  7 30  1  0
 22 30  1  0
 23 30  2  0
 24 36  1  0
 31 38  1  0
 32 38  1  0
 33 38  2  0
 37 38  1  0
 34 39  1  0
 35 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
M_342
M_884
C01230

> <Synonyms>
all-trans-Hexaprenyl diphosphate
all-trans-Hexaprenyl diphosphate
all-trans-Hexaprenyl diphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
all-trans-Hexaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)C

> <MMDid>
305

> <Molecular_Formula>
C30H52O7P2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.318829

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  5  1  0
  1  6  2  0
  3  6  1  0
  2  7  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
M_343
C00544
M_hgentis_c

> <Synonyms>
Homogentisate
Homogentisate
Homogentisate

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Homogentisate

> <Canonical_Smiles>
OC(=O)Cc1cc([O-])ccc1O

> <MMDid>
306

> <Molecular_Formula>
C8H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.033886

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  5  7  1  1
  2  8  1  0
  3  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
M_344
M_670
M_886
M_1078
C06419

> <Synonyms>
L-Histidine
L-Histidine
L-Histidine
L-Histidine
D-Histidine
 (R)-alpha-Amino-1H-imidazole-4-propionic acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-Histidine

> <Canonical_Smiles>
N[C@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
307

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  1  0
  1  6  1  0
  2  6  2  0
  5  7  1  1
  2  8  1  0
  4  8  2  0
  4  9  1  0
  6  9  1  0
  3 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
M_345

> <Synonyms>
L-Histidinol phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Histidinol phosphate

> <Canonical_Smiles>
N[C@@H](COP(=O)([O-])[O-])Cc1cnc[nH]1

> <MMDid>
308

> <Molecular_Formula>
C6H10N3O4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
219.039796

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  1  0
  1  6  1  0
  2  6  2  0
  5  7  1  1
  2  8  1  0
  4  8  2  0
  4  9  1  0
  6  9  1  0
  3 10  1  0
M  END
> <Source_Id>
M_346

> <Synonyms>
L-Histidinol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Histidinol

> <Canonical_Smiles>
N[C@@H](CO)Cc1cnc[nH]1

> <MMDid>
309

> <Molecular_Formula>
C6H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.090212

$$$$

  SciTegic01210910582D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 18  1  0
 16 18  2  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  9 22  1  0
 18 22  1  0
 10 23  1  0
 19 23  1  0
 11 24  1  0
 20 24  1  0
 12 25  1  0
 21 25  1  0
 13 26  1  0
 22 26  2  0
 13 27  1  0
 19 27  2  0
 14 28  1  0
 20 28  2  0
 15 29  1  0
 21 29  2  0
 14 30  1  0
 23 30  2  0
 15 31  1  0
 24 31  2  0
 17 32  1  0
 25 32  2  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 26 41  1  0
 27 42  1  0
 30 42  1  0
 28 43  1  0
 31 43  1  0
 29 44  1  0
 32 44  1  0
 17 45  1  0
 33 46  1  0
 33 47  2  0
 34 48  1  0
 34 49  2  0
 35 50  1  0
 35 51  2  0
 36 52  1  0
 36 53  2  0
 37 54  1  0
 37 55  2  0
 38 56  1  0
 38 57  2  0
 39 58  1  0
 39 59  2  0
 40 60  1  0
 40 61  2  0
M  END
> <Source_Id>
M_348
C01024
HMDB01137

> <Synonyms>
Hydroxymethylbilane
Hydroxymethylbilane
Hydroxymethylbilane

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxymethylbilane

> <Canonical_Smiles>
OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c1CC(=O)O

> <MMDid>
310

> <Molecular_Formula>
C40H46N4O17

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.285801

$$$$

  SciTegic01210910582D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 14 10  1  1
  4 15  1  0
  8 16  1  0
  9 17  1  0
 14 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 21 26  1  0
 27  3  1  1
  8 27  1  0
  9 27  1  0
 22 28  1  0
  6 29  1  0
 15 29  1  0
  5 30  1  0
 24 30  1  0
 12 31  2  0
 22 31  1  0
 12 32  1  0
 23 32  2  0
 13 33  2  0
 18 33  1  0
 13 34  1  0
 23 34  1  0
 25 34  1  1
 15 35  2  0
 16 36  1  0
 16 37  2  0
 17 38  2  0
 19 39  1  1
 21 40  1  1
 24 41  2  0
 27 42  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 25 52  1  0
 20 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
  7 58  1  0
 17 58  1  0
M  END
> <Source_Id>
M_349
M_888

> <Synonyms>
Hydroxymethylglutaryl-CoA
Hydroxymethylglutaryl-CoA

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Hydroxymethylglutaryl-CoA

> <Canonical_Smiles>
C[C@](O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
311

> <Molecular_Formula>
C27H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.157475

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  1  0
  4  7  1  0
  4  8  2  0
M  END
> <Source_Id>
M_350

> <Synonyms>
L-Homoserine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Homoserine

> <Canonical_Smiles>
N[C@H](CCO)C(=O)O

> <MMDid>
312

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  1 13  2  0
  2 13  1  0
  3 14  2  0
  4 14  1  0
 15 11  1  1
 12 15  1  0
 16  5  1  1
 17  7  1  1
 18  6  1  1
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 23  2  0
 13 24  1  0
 22 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
 29 30  1  0
 11 31  1  0
 14 31  1  0
 12 32  1  0
 23 32  1  0
 15 33  1  0
 22 33  1  0
 16 34  1  0
 20 34  1  0
 17 35  1  0
 19 35  1  0
 18 36  1  0
 24 36  1  0
 23 37  1  0
 29 37  2  0
 25 38  1  0
 29 38  1  0
 19 39  2  0
 20 40  2  0
 21 41  1  0
 21 42  2  0
 24 43  2  0
 25 44  2  0
 26 45  1  0
 26 46  2  0
 27 47  1  0
 27 48  2  0
 28 49  1  0
 28 50  2  0
M  END
> <Source_Id>
M_351

> <Synonyms>
Tetrahydropteroyltri-L-glutamate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Tetrahydropteroyltri-L-glutamate

> <Canonical_Smiles>
NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
313

> <Molecular_Formula>
C29H37N9O12

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.256171

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  1  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  5  9  2  0
  5 10  1  0
M  END
> <Source_Id>
M_352
M_671

> <Synonyms>
Hypoxanthine
Hypoxanthine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Hypoxanthine

> <Canonical_Smiles>
Oc1ncnc2[nH]cnc12

> <MMDid>
314

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Source_Id>
M_353
C00517
HMDB01551
LMFA06000088
C00517
M_hxdcal_r
DB03381

> <Synonyms>
Hexadecanal
Hexadecanal
 Palmitaldehyde
 16-Hexadecanal
Palmitaldehyde
LMFA06000088
Hexadecanal
Hexadecanal
Hexadecanal

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Hexadecanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC=O

> <MMDid>
315

> <Molecular_Formula>
C16H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.245315

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  7  2  0
  3  8  2  0
  7  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
  6 12  1  0
  9 12  1  0
 10 13  1  0
M  END
> <Source_Id>
M_354
C02693

> <Synonyms>
Indole-3-acetamide
Indole-3-acetamide

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Indole-3-acetamide

> <Canonical_Smiles>
OC(=N)Cc1c[nH]c2ccccc12

> <MMDid>
316

> <Molecular_Formula>
C10H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.079313

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  5  9  1  0
  7  9  1  0
M  END
> <Source_Id>
M_355
M_672
C12296

> <Synonyms>
isoamyl acetate
isoamyl acetate
Isoamyl  acetate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
isoamyl acetate

> <Canonical_Smiles>
CC(C)CCOC(=O)C

> <MMDid>
317

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
M_356
M_673
M_889
C07328
HMDB06007
CPD-7032
3-METHYLBUTANOL
DB02296

> <Synonyms>
Isoamyl alcohol
Isoamyl alcohol
Isoamyl alcohol
3-Methylbutanol
 Isoamyl alcohol
 Isopentyl alcohol
Isopentanol
isoamyl alcohol
3-methylbutanol
1-Hydroxy-3-Methylbutane

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Isoamyl alcohol

> <Canonical_Smiles>
CC(C)CCO

> <MMDid>
318

> <Molecular_Formula>
C5H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.088815

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
M  END
> <Source_Id>
M_357
C05840
HMDB01131
IMINOASPARTATE

> <Synonyms>
Iminoaspartate
Iminoaspartate
Iminoaspartic acid
iminoaspartate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Iminoaspartate

> <Canonical_Smiles>
OC(=O)CC(=N)C(=O)O

> <MMDid>
319

> <Molecular_Formula>
C4H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.021859

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  4  8  1  0
  6  8  1  0
M  END
> <Source_Id>
M_358
M_674

> <Synonyms>
isobutyl acetate
isobutyl acetate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
isobutyl acetate

> <Canonical_Smiles>
CC(C)COC(=O)C

> <MMDid>
320

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
M  END
> <Source_Id>
M_359
M_675
M_890
C14710
HMDB06006
ISOBUTANOL

> <Synonyms>
isobutyl alcohol
isobutyl alcohol
isobutyl alcohol
Isobutyl alcohol
 2-Methyl-1-propanol
 1-Hydroxymethylpropane
Isobutanol
isobutanol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
isobutyl alcohol

> <Canonical_Smiles>
CC(C)CO

> <MMDid>
321

> <Molecular_Formula>
C4H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.073165

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
M  CHG  3   8  -1  11  -1  13  -1
M  END
> <Source_Id>
M_360
M_891
M_1133

> <Synonyms>
Isocitrate
Isocitrate
Isocitrate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Isocitrate

> <Canonical_Smiles>
OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]

> <MMDid>
322

> <Molecular_Formula>
C6H5O7

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
189.001883

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  8  9  1  0
  4 10  2  0
  9 10  1  0
  7 11  1  0
 10 11  1  0
  6 12  2  0
M  END
> <Source_Id>
M_361
M_676
M_892
C00637
HMDB01190
INDOLE_ACETALDEHYDE
C00637
M_id3acald_c
M_id3acald_m

> <Synonyms>
Indole-3-acetaldehyde
Indole-3-acetaldehyde
Indole-3-acetaldehyde
Indole-3-acetaldehyde
 2-(Indol-3-yl)acetaldehyde
 Indoleacetaldehyde
Indoleacetaldehyde
indole acetaldehyde
Indole-3-acetaldehyde
Indole-3-acetaldehyde
Indole-3-acetaldehyde

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Indole-3-acetaldehyde

> <Canonical_Smiles>
O=CCc1c[nH]c2ccccc12

> <MMDid>
323

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  7 16  1  1
  9 17  1  0
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
M_362
M_893

> <Synonyms>
IDP
IDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
IDP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
324

> <Molecular_Formula>
C10H14N4O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.013435

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  0
  6  9  2  0
M  END
> <Source_Id>
M_363
M_677
M_894
M_1079
D00065

> <Synonyms>
L-Isoleucine
L-Isoleucine
L-Isoleucine
L-Isoleucine
L-Isoleucine (JP15)
 Isoleucine (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
L-Isoleucine

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=O)O

> <MMDid>
325

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  5  2  0
  1  6  1  0
  3  6  1  0
  2  7  1  0
  4  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  3 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_365
C01267
IMIDAZOLE-ACETOL-P

> <Synonyms>
3-(Imidazol-4-yl)-2-oxopropyl phosphate
3-(Imidazol-4-yl)-2-oxopropyl phosphate
 Imidazole-acetol phosphate
imidazole acetol-phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(Imidazol-4-yl)-2-oxopropyl phosphate

> <Canonical_Smiles>
OP(=O)(O)OCC(=O)Cc1c[nH]cn1

> <MMDid>
326

> <Molecular_Formula>
C6H9N2O5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.02491

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  1  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  7 16  1  1
  9 17  2  0
  1 21  1  0
  4 22  1  0
 10 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source_Id>
M_366

> <Synonyms>
IMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
IMP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
327

> <Molecular_Formula>
C10H13N4O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.047103

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  7  2  0
  3  8  2  0
  7  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_367
M_896
C00954
M_ind3ac_c
M_ind3ac_m

> <Synonyms>
Indole-3-acetate
Indole-3-acetate
Indole-3-acetate
Indole-3-acetate
Indole-3-acetate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Indole-3-acetate

> <Canonical_Smiles>
[O-]C(=O)Cc1c[nH]c2ccccc12

> <MMDid>
328

> <Molecular_Formula>
C10H8NO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
174.054955

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  8  9  1  0
  4 10  2  0
  9 10  1  0
  6 11  3  0
  7 12  1  0
 10 12  1  0
M  END
> <Source_Id>
M_368
C02938
HMDB06524
INDOLEYL-CPD

> <Synonyms>
Indole-3-acetonitrile
3-Indoleacetonitrile
 Indol-3-ylacetonitrile
 Indole-3-acetonitrile
 (Indol-3-yl)acetonitrile
3-Indoleacetonitrile
indole-3-acetonitrile

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indole-3-acetonitrile

> <Canonical_Smiles>
N#CCc1c[nH]c2ccccc12

> <MMDid>
329

> <Molecular_Formula>
C10H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.068748

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  8  9  1  0
  4 10  2  0
  9 10  1  0
  7 11  1  0
 10 11  1  0
  6 12  1  0
M  END
> <Source_Id>
M_369
M_678
M_897
C00955
HMDB03447

> <Synonyms>
Indole-3-ethanol
Indole-3-ethanol
Indole-3-ethanol
Indole-3-ethanol
 Tryptophol
Tryptophanol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Indole-3-ethanol

> <Canonical_Smiles>
OCCc1c[nH]c2ccccc12

> <MMDid>
330

> <Molecular_Formula>
C10H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.084064

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  7  2  0
  3  8  2  0
  7  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
  6 12  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  2  0
M  CHG  1  14  -1
M  END
> <Source_Id>
M_370
C00331

> <Synonyms>
Indolepyruvate
Indolepyruvate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Indolepyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12

> <MMDid>
331

> <Molecular_Formula>
C11H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
202.04987

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
M_371
M_679
HMDB00211
C00137
M_inost_c
M_inost_e

> <Synonyms>
myo-Inositol
myo-Inositol
Myoinositol
myo-Inositol
myo-Inositol
myo-Inositol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
myo-Inositol

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
332

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  1 15  1  0
  6 16  1  1
  7 17  1  1
  9 18  1  0
  4 19  1  0
 10 19  1  0
M  END
> <Source_Id>
M_372
M_680
D00054

> <Synonyms>
Inosine
Inosine
Inosine (JAN/INN)
 Inotin (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Inosine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(O)ncnc23

> <MMDid>
333

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1  5  2  0
  2  5  1  0
  3  5  1  0
  4 11  1  0
  6 13  1  0
  7 13  1  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
M  END
> <Source_Id>
M_373
M_898
C00129
C05847
HMDB01347
delta(3)-isopentenyl-pp
LMPR01010008
DB04714

> <Synonyms>
Isopentenyl diphosphate
Isopentenyl diphosphate
Isopentenyl diphosphate
 delta3-Isopentenyl diphosphate
 delta3-Methyl-3-butenyl diphosphate
all-trans-Polyprenyl diphosphate
 Polyisopentenylpyrophosphate
 Polyisopentenyldiphosphate
 trans-Polyisopentenyldiphosphate
 Polyprenyl diphosphate
Isopentenyl pyrophosphate
delta3-isopentenyl-PP
LMPR01010008
ISOPENTENYL PYROPHOSPHATE

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Isopentenyl diphosphate

> <Canonical_Smiles>
CC(=C)CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
334

> <Molecular_Formula>
C5H12O7P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.005829

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  7 16  1  1
  9 17  1  0
  1 25  1  0
  4 26  1  0
 10 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  END
> <Source_Id>
M_374
M_901

> <Synonyms>
ITP
ITP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
ITP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
335

> <Molecular_Formula>
C10H15N4O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.979767

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  0
    0.0000    0.0000    0.0000 H   0  0
M  END
> <Source_Id>
M_375
M_681
HMDB00586

> <Synonyms>
potassium
potassium
Potassium

> <Source>
Yeast_Jamboree
Yeast_Jamboree
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
potassium

> <Canonical_Smiles>
[K]

> <MMDid>
336

> <Molecular_Formula>
HK

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
40.9793569

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
M_376
M_682
M_902
C00186
M_lac_DASH_L_c
M_lac_DASH_L_e
M_lac_DASH_L_m

> <Synonyms>
D-Lactate
D-Lactate
D-Lactate
(S)-Lactate
L-Lactate
L-Lactate
L-Lactate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Lactate

> <Canonical_Smiles>
C[C@H](O)C(=O)[O-]

> <MMDid>
337

> <Molecular_Formula>
C3H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
89.023321

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
M_377
M_683
M_903
C00256
M_lac_DASH_D_c
M_lac_DASH_D_e
M_lac_DASH_D_m

> <Synonyms>
L-Lactate
L-Lactate
L-Lactate
(R)-Lactate
D-Lactate
D-Lactate
D-Lactate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Lactate

> <Canonical_Smiles>
C[C@@H](O)C(=O)[O-]

> <MMDid>
338

> <Molecular_Formula>
C3H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
89.023321

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  3  1  0
  2  4  2  0
  3  5  1  0
M  END
> <Source_Id>
M_378
C00937
HMDB06458
C00937
M_lald_DASH_D_c
M_lald_DASH_D_m

> <Synonyms>
L-Lactaldehyde
(R)-Lactaldehyde
 D-Lactaldehyde
 D-2-Hydroxypropionaldehyde
D-Lactaldehyde
(R)-Lactaldehyde
D-Lactaldehyde
D-Lactaldehyde

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Lactaldehyde

> <Canonical_Smiles>
C[C@@H](O)C=O

> <MMDid>
339

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 16 17  1  0
 14 18  1  0
 15 19  1  0
  1 20  1  0
  2 20  1  0
 10 20  2  0
 21  3  1  1
 11 21  1  0
 22 14  1  1
 21 22  1  0
 15 23  1  0
 12 24  1  0
 23 24  2  0
 25 13  1  1
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
 28  6  1  1
 17 28  1  0
 23 28  1  0
 25 28  1  0
 29  7  1  1
 19 29  1  0
 22 29  1  0
 30  8  1  1
 18 30  1  0
 24 30  1  0
 29 30  1  0
 26 31  1  1
M  END
> <Source_Id>
M_379
M_684

> <Synonyms>
Lanosterol
Lanosterol

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Lanosterol

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC3

> <MMDid>
340

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  0
  6  9  2  0
M  END
> <Source_Id>
M_380
M_685
M_904
M_1080
C01570
D00030

> <Synonyms>
L-Leucine
L-Leucine
L-Leucine
L-Leucine
D-Leucine
 D-2-Amino-4-methylvaleric acid
L-Leucine (JP15)
 Leucine (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Leucine

> <Canonical_Smiles>
CC(C)C[C@@H](N)C(=O)O

> <MMDid>
341

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  6  1  0
  2  7  1  0
  8  5  1  1
  3  9  1  0
  4 10  1  0
  8 11  1  0
  7 12  1  0
  6 13  1  0
  7 14  1  1
  4 15  1  0
 11 15  2  0
  8 16  1  0
  9 16  2  0
  6 17  1  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
  5 25  1  0
 13 25  1  0
M  END
> <Source_Id>
M_382
M_906

> <Synonyms>
(R)-S-Lactoylglutathione
(R)-S-Lactoylglutathione

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
(R)-S-Lactoylglutathione

> <Canonical_Smiles>
CC(O)C(=O)SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
342

> <Molecular_Formula>
C13H21N3O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.104938

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  1
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
M_383
M_686
M_909
M_1081
C00739
D02304

> <Synonyms>
L-Lysine
L-Lysine
L-Lysine
L-Lysine
D-Lysine
 D-2,6-Diaminohexanoic acid
Lysine (USAN/INN)
 L-Lysine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Lysine

> <Canonical_Smiles>
NCCCC[C@@H](N)C(=O)O

> <MMDid>
343

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
M_385
M_687
M_911
M_1134

> <Synonyms>
L-Malate
L-Malate
L-Malate
L-Malate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Malate

> <Canonical_Smiles>
O[C@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
344

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
132.004777

$$$$

  SciTegic01210910582D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 12  8  1  1
  3 13  1  0
  7 14  1  0
  7 15  1  0
 12 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  1 24  1  0
  2 24  1  0
  9 24  1  0
 19 24  1  0
 20 25  1  0
  5 26  1  0
 13 26  1  0
  4 27  1  0
 22 27  1  0
 10 28  2  0
 20 28  1  0
 10 29  1  0
 21 29  2  0
 11 30  2  0
 16 30  1  0
 11 31  1  0
 21 31  1  0
 23 31  1  1
 13 32  2  0
 14 33  1  0
 14 34  2  0
 15 35  2  0
 17 36  1  1
 19 37  1  1
 22 38  2  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 23 48  1  0
 18 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  6 54  1  0
 15 54  1  0
M  END
> <Source_Id>
M_387
M_913

> <Synonyms>
Malonyl-CoA
Malonyl-CoA

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Malonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

> <MMDid>
345

> <Molecular_Formula>
C24H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.11561

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  1
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 11 20  1  0
  4 21  1  0
 11 21  1  0
  3 22  1  0
 12 22  1  0
 10 23  1  1
 12 23  1  1
M  END
> <Source_Id>
M_388
M_688
C00208
D00044

> <Synonyms>
Maltose
Maltose
Maltose
Maltose (JP15/NF)
 Madoros (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Maltose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)C(O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
346

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  0
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
M_389
M_689
C00159

> <Synonyms>
D-Mannose
D-Mannose
D-Mannose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
D-Mannose

> <Canonical_Smiles>
OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
347

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_390
C00636

> <Synonyms>
D-Mannose 1-phosphate
D-Mannose 1-phosphate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
D-Mannose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1OC(OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
348

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  1  1
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
M_391

> <Synonyms>
D-Mannose 6-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Mannose 6-phosphate

> <Canonical_Smiles>
O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
349

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  5  1  0
  6  2  1  1
  4  7  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
  2 14  1  0
  4 15  1  1
  5 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 10 20  1  1
 11 21  1  1
  3 22  1  0
 12 22  1  1
  6 23  1  0
 12 23  1  0
M  END
> <Source_Id>
M_393
M_690
C05402

> <Synonyms>
Melibiose
Melibiose
Melibiose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Melibiose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
350

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  3  1  1
  4  7  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  4 14  1  1
  5 15  1  1
  7 16  1  1
  8 17  1  1
  9 18  1  1
 10 19  1  1
 11 20  1  1
 12 21  1  1
  2 22  1  0
  3 22  1  0
  6 23  1  0
 12 23  1  0
M  END
> <Source_Id>
M_394

> <Synonyms>
melibiitol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
melibiitol

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
351

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  1
  5  7  1  0
  5  8  2  0
  1  9  1  0
  3  9  1  0
M  END
> <Source_Id>
M_395
M_691
M_914
C00855
D00019

> <Synonyms>
L-Methionine
L-Methionine
L-Methionine
D-Methionine
 D-2-Amino-4-(methylthio)butyric acid
L-Methionine (JP15)
 Methionine (USP)
 L-Methionine Z (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Methionine

> <Canonical_Smiles>
CSCC[C@@H](N)C(=O)O

> <MMDid>
352

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  1  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  2  0
 18 25  1  0
 20 25  1  0
  8 26  1  0
  9 26  2  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  1  0
 14 29  2  0
 17 30  2  0
 18 31  2  0
 19 32  1  0
 19 33  2  0
M  CHG  1  26   1
M  END
> <Source_Id>
M_396
M_915

> <Synonyms>
5,10-Methenyltetrahydrofolate
5,10-Methenyltetrahydrofolate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
5,10-Methenyltetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N3C=[N+](C[C@@H]3CN2)c4ccc(cc4)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N1

> <MMDid>
353

> <Molecular_Formula>
C20H22N7O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
456.163707

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  1  1  1
  2  6  1  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
M_398
C00418
M_mev_DASH_R_r
M_mev_DASH_R_x

> <Synonyms>
(R)-Mevalonate
(R)-Mevalonate
(R)-Mevalonate
(R)-Mevalonate

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-Mevalonate

> <Canonical_Smiles>
C[C@@](O)(CCO)CC(=O)[O-]

> <MMDid>
354

> <Molecular_Formula>
C6H11O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
147.065186

$$$$

  SciTegic01210910582D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  2 14  2  0
  3 14  1  0
  4 15  2  0
  5 15  1  0
 16 12  1  1
 13 16  1  0
 17  6  1  1
 18  8  1  1
 19  7  1  1
  9 20  1  0
 10 21  1  0
 11 22  1  0
 23 24  2  0
 14 25  1  0
 23 26  1  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
 30 31  1  0
 12 32  1  0
 15 32  1  0
 13 33  1  0
 24 33  1  0
 17 34  1  0
 21 34  1  0
 18 35  1  0
 20 35  1  0
 19 36  1  0
 25 36  1  0
 24 37  1  0
 30 37  2  0
 26 38  1  0
 30 38  1  0
  1 39  1  0
 16 39  1  0
 23 39  1  0
 20 40  2  0
 21 41  2  0
 22 42  1  0
 22 43  2  0
 25 44  2  0
 26 45  2  0
 27 46  1  0
 27 47  2  0
 28 48  1  0
 28 49  2  0
 29 50  1  0
 29 51  2  0
M  END
> <Source_Id>
M_399

> <Synonyms>
5-Methyltetrahydropteroyltri-L-glutamate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Methyltetrahydropteroyltri-L-glutamate

> <Canonical_Smiles>
CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CNC3=C1C(=O)NC(=N3)N

> <MMDid>
355

> <Molecular_Formula>
C30H39N9O12

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.271821

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2 23  1  1
  3 24  1  1
  4 25  1  1
  5 26  1  1
  6 27  1  1
  8 28  1  0
  9 28  1  0
 10 28  2  0
 23 28  1  0
 11 29  1  0
 12 29  1  0
 13 29  2  0
 24 29  1  0
 14 30  1  0
 15 30  1  0
 16 30  2  0
 25 30  1  0
 17 31  1  0
 18 31  1  0
 19 31  2  0
 26 31  1  0
 20 32  1  0
 21 32  1  0
 22 32  2  0
 27 32  1  0
M  END
> <Source_Id>
M_400
M_1021
C01284
HMDB03529

> <Synonyms>
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate
 D-myo-Inositol 1,3,4,5,6-pentakisphosphate
 Inositol 1,3,4,5,6-pentakisphosphate
Inositol 1,3,4,5,6-pentakisphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
356

> <Molecular_Formula>
C6H17O21P5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.89505

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 19  1  1
  5 20  1  1
  6 21  1  1
 10 22  1  0
 11 22  1  0
 12 22  2  0
 19 22  1  0
 13 23  1  0
 14 23  1  0
 15 23  2  0
 20 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 21 24  1  0
M  END
> <Source_Id>
M_401
M_1024
C01245

> <Synonyms>
1D-myo-Inositol 1,4,5-trisphosphate
1D-myo-Inositol 1,4,5-trisphosphate
D-myo-Inositol 1,4,5-trisphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4,5-trisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
357

> <Molecular_Formula>
C6H15O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.962386

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_402
C04006
HMDB00213
HMDB06814
C01177

> <Synonyms>
1D-myo-Inositol 1-phosphate
1D-myo-Inositol 3-phosphate
 D-myo-Inositol 3-phosphate
 myo-Inositol 3-phosphate
 Inositol 3-phosphate
 1D-myo-Inositol 3-monophosphate
 D-myo-Inositol 3-monophosphate
 myo-Inositol 3-monophosphate
 Inositol 3-monophosphate
 1L-myo-Inositol 1-phosphate
 L-myo-Inositol 1-phosphate
Myoinositol 1-phosphate
1D-myo-Inositol 3-phosphate
1L-myo-Inositol 1-phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
HMDB
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
358

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 25  1  1
  2 26  1  1
  3 27  1  1
  4 28  1  1
  5 29  1  1
  6 30  1  1
  7 31  1  0
  8 31  1  0
  9 31  2  0
 25 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  2  0
 26 32  1  0
 13 33  1  0
 14 33  1  0
 15 33  2  0
 27 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  2  0
 28 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  2  0
 29 35  1  0
 22 36  1  0
 23 36  1  0
 24 36  2  0
 30 36  1  0
M  END
> <Source_Id>
M_403
M_1025

> <Synonyms>
myo-Inositol hexakisphosphate
myo-Inositol hexakisphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
myo-Inositol hexakisphosphate

> <Canonical_Smiles>
OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
359

> <Molecular_Formula>
C6H18O24P6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.861382

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  1  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  2  0
 18 25  1  0
 20 25  1  0
  8 26  1  0
  9 26  1  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 19 33  1  0
M  CHG  2  29  -1  33  -1
M  END
> <Source_Id>
M_404
M_918

> <Synonyms>
5,10-Methylenetetrahydrofolate
5,10-Methylenetetrahydrofolate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
5,10-Methylenetetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N3CN(CC3CN2)c4ccc(cc4)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)N1

> <MMDid>
360

> <Molecular_Formula>
C20H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
455.154235

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  1
  6  8  2  0
  6  9  1  0
  1 10  1  0
  2 10  1  0
  4 10  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
M_405
M_692

> <Synonyms>
S-Methyl-L-methionine
S-Methyl-L-methionine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
S-Methyl-L-methionine

> <Canonical_Smiles>
C[S+](C)CC[C@@H](N)C(=O)O

> <MMDid>
361

> <Molecular_Formula>
C6H14NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
164.075074

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
M  END
> <Source_Id>
M_406
C00546
HMDB01167
METHYL-GLYOXAL
C00546
M_mthgxl_c
DB03587

> <Synonyms>
Methylglyoxal
Methylglyoxal
 Pyruvaldehyde
 Pyruvic aldehyde
 2-Ketopropionaldehyde
 2-Oxopropanal
Pyruvaldehyde
methylglyoxal
Methylglyoxal
Methylglyoxal
Pyruvoyl Group

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Methylglyoxal

> <Canonical_Smiles>
CC(=O)C=O

> <MMDid>
362

> <Molecular_Formula>
C3H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.02113

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  1  0
  6  7  1  0
  5  8  2  0
  6  9  2  0
M  END
> <Source_Id>
M_408
C05936
HMDB04226
CPD-30

> <Synonyms>
N4-Acetylaminobutanal
N4-Acetylaminobutanal
N4-Acetylaminobutanal
N-acetyl-4-aminobutanal

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N4-Acetylaminobutanal

> <Canonical_Smiles>
CC(=O)NCCCC=O

> <MMDid>
363

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  0
    0.0000    0.0000    0.0000 H   0  0
M  END
> <Source_Id>
M_409
M_693
HMDB00588
M_na1_c
M_na1_e
M_na1_g
M_na1_x

> <Synonyms>
Sodium
Sodium
Sodium
Sodium
Sodium
Sodium
Sodium

> <Source>
Yeast_Jamboree
Yeast_Jamboree
HMDB
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sodium

> <Canonical_Smiles>
[Na]

> <MMDid>
364

> <Molecular_Formula>
HNa

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
25.00542

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
M_410
M_694
M_920
NIACINE
C00253
M_nac_c

> <Synonyms>
Nicotinate
Nicotinate
Nicotinate
nicotinate
Nicotinate
Nicotinate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinate

> <Canonical_Smiles>
[O-]C(=O)c1cccnc1

> <MMDid>
365

> <Molecular_Formula>
C6H4NO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
122.023655

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  2  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  1  0
 35 43  2  0
 38 43  1  0
 42 43  1  0
 36 44  1  0
 37 44  2  0
 39 44  1  0
 42 44  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
M_411
M_921
M_1026
M_1052
M_1135

> <Synonyms>
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Nicotinamide adenine dinucleotide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

> <MMDid>
366

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
664.117501

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  2  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  1  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  2  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  1  0
 35 43  2  0
 38 43  1  0
 42 43  1  0
 36 44  1  0
 37 44  2  0
 39 44  1  0
 42 44  1  0
M  END
> <Source_Id>
M_412
M_922
M_1053
M_1136

> <Synonyms>
Nicotinamide adenine dinucleotide - reduced
Nicotinamide adenine dinucleotide - reduced
Nicotinamide adenine dinucleotide - reduced
Nicotinamide adenine dinucleotide - reduced

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Nicotinamide adenine dinucleotide - reduced

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

> <MMDid>
367

> <Molecular_Formula>
C21H29N7O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.124777

$$$$

  SciTegic01210910582D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 18 32  2  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
 16 44  1  1
 33 46  1  0
 34 46  1  0
 35 46  2  0
 44 46  1  0
 36 47  1  0
 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 41 48  1  0
 45 48  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
M_413
M_695
M_923
M_1054
M_1137

> <Synonyms>
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Nicotinamide adenine dinucleotide phosphate

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H]([C@@H](OP(=O)(O)O)[C@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

> <MMDid>
368

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
744.083833

$$$$

  SciTegic01210910582D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  2  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  1  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 18 32  2  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
 16 44  1  1
 33 46  1  0
 34 46  1  0
 35 46  2  0
 44 46  1  0
 36 47  1  0
 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 41 48  1  0
 45 48  1  0
M  END
> <Source_Id>
M_414
M_924
M_1055
M_1138
HMDB00221

> <Synonyms>
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced
NADPH

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinamide adenine dinucleotide phosphate - reduced

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H]([C@@H](OP(=O)(O)O)[C@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

> <MMDid>
369

> <Molecular_Formula>
C21H30N7O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.091109

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  3  8  2  0
  4  8  1  0
  6  9  2  0
M  END
> <Source_Id>
M_415
M_925
M_1027
C00153
HMDB01406
NIACINAMIDE
DB02701

> <Synonyms>
Nicotinamide
Nicotinamide
Nicotinamide
Nicotinamide
 Nicotinic acid amide
 Niacinamide
 Vitamin PP
Niacinamide
nicotinamide
Nicotinamide

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Nicotinamide

> <Canonical_Smiles>
NC(=O)c1cccnc1

> <MMDid>
370

> <Molecular_Formula>
C6H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.048013

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3
M  CHG  1   1   1
M  END
> <Source_Id>
M_416
M_696
M_926
M_1028
M_1139
C01342
AMMONIUM
C01342
M_nh4_c
M_nh4_e
M_nh4_m
M_nh4_n
M_nh4_r
M_nh4_x

> <Synonyms>
Ammonium
Ammonium
Ammonium
Ammonium
Ammonium
NH4+
NH4+
NH4+
Ammonium
Ammonium
Ammonium
Ammonium
Ammonium
Ammonium

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ammonium

> <Canonical_Smiles>
[NH4+]

> <MMDid>
371

> <Molecular_Formula>
H4N

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
18.034923

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  1
  8 13  1  1
  9 14  1  1
 11 15  2  0
 11 16  1  0
  5 20  1  0
  7 21  1  0
 10 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
M_417
M_927

> <Synonyms>
Nicotinate D-ribonucleotide
Nicotinate D-ribonucleotide

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Nicotinate D-ribonucleotide

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)[n+]2cccc(c2)C(=O)O

> <MMDid>
372

> <Molecular_Formula>
C11H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
336.048995

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  1
  8 14  1  1
  9 15  1  1
 10 16  1  0
  5 20  1  0
  7 21  1  0
 11 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source_Id>
M_418
M_697
M_928
M_1029
M_1140

> <Synonyms>
NMN
NMN
NMN
NMN
NMN

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
NMN

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)[O-])[n+]2cccc(c2)C(=N)O

> <MMDid>
373

> <Molecular_Formula>
C11H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.056605

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
M  END
> <Source_Id>
M_419
M_698
M_929
M_1056
M_1141
C00007
HMDB01377
OXYGEN-MOLECULE
C00007
M_o2_c
M_o2_e
M_o2_m
M_o2_n
M_o2_r
M_o2_x
D00003

> <Synonyms>
O2
O2
O2
O2
O2
Oxygen
 O2
Oxygen
oxygen
Oxygen
O2
O2
O2
O2
O2
O2
Oxygen (JP15/USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
O2

> <Canonical_Smiles>
O=O

> <MMDid>
374

> <Molecular_Formula>
O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
31.98983

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
M_420
M_699
M_930
M_1142
C00036
M_oaa_c
M_oaa_m
M_oaa_x

> <Synonyms>
Oxaloacetate
Oxaloacetate
Oxaloacetate
Oxaloacetate
Oxaloacetate
Oxaloacetate
Oxaloacetate
Oxaloacetate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Oxaloacetate

> <Canonical_Smiles>
[O-]C(=O)CC(=O)C(=O)[O-]

> <MMDid>
375

> <Molecular_Formula>
C4H2O5

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
129.989127

$$$$

  SciTegic01210910582D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 18 14  1  1
 10 19  1  0
  9 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 15 29  1  0
 24 29  1  0
 25 30  1  0
 12 31  1  0
 19 31  1  0
 11 32  1  0
 27 32  1  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  2  0
 17 35  2  0
 21 35  1  0
 17 36  1  0
 26 36  1  0
 28 36  1  1
 19 37  2  0
 20 38  2  0
 22 39  1  1
 24 40  1  1
 27 41  2  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 28 51  1  0
 23 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
 13 57  1  0
 20 57  1  0
M  END
> <Source_Id>
M_421
M_1143

> <Synonyms>
Octanoyl-CoA (n-C8:0CoA)
Octanoyl-CoA (n-C8:0CoA)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Octanoyl-CoA (n-C8:0CoA)

> <Canonical_Smiles>
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
376

> <Molecular_Formula>
C29H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.21968

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
M_422
M_700
M_1144
C01530
M_ocdca_c
M_ocdca_e

> <Synonyms>
octadecanoate (n-C18:0)
octadecanoate (n-C18:0)
octadecanoate (n-C18:0)
Octadecanoic acid
octadecanoate (n-C18:0)
octadecanoate (n-C18:0)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
octadecanoate (n-C18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
377

> <Molecular_Formula>
C18H35O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
283.263156

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
M_424
M_701

> <Synonyms>
octadecenoate (n-C18:1)
octadecenoate (n-C18:1)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
octadecenoate (n-C18:1)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)[O-]

> <MMDid>
378

> <Molecular_Formula>
C18H33O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
281.247506

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
M_425
M_702
C01595
HMDB00673
LMFA01030120

> <Synonyms>
octadecadienoate (n-C18:2)
octadecadienoate (n-C18:2)
Linoleate
 Linoleic acid
 (9Z,12Z)-Octadecadienoic acid
 9-cis,12-cis-Octadecadienoate
 9-cis,12-cis-Octadecadienoic acid
Linoleic acid
LMFA01030120

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
octadecadienoate (n-C18:2)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
379

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
M_428
M_1146
C06423
HMDB00482
CPD-195
LMFA01010008
D05220
DB04519

> <Synonyms>
octanoate (n-C8:0)
octanoate (n-C8:0)
Octanoic acid
 Caprylic acid
 Octylic acid
Caprylic acid
octanoate
LMFA01010008
Octanoic acid (USAN/INN)
Caprylic acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
octanoate (n-C8:0)

> <Canonical_Smiles>
CCCCCCCC(=O)O

> <MMDid>
380

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910582D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  1  0
 21 42  1  0
 37 42  1  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  2  0
 30 48  2  0
 32 49  1  1
 34 50  1  1
 37 51  2  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
M_430
M_1148

> <Synonyms>
Octadecenoyl-CoA (n-C18:1CoA)
Octadecenoyl-CoA (n-C18:1CoA)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Octadecenoyl-CoA (n-C18:1CoA)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
381

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
M  CHG  1   1  -1
M  END
> <Source_Id>
M_431
M_935
C01328
HMDB01039
OH
M_oh1_c
M_oh1_e

> <Synonyms>
hydroxide ion
hydroxide ion
HO-
 OH-
Hydroxide
OH-
hydroxide ion
hydroxide ion

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
hydroxide ion

> <Canonical_Smiles>
[OH-]

> <MMDid>
382

> <Molecular_Formula>
HO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
17.002191

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  3  6  2  0
  4  7  1  0
  4  8  2  0
  1 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Source_Id>
M_432
HMDB06801

> <Synonyms>
2-Oxo-3-hydroxy-4-phosphobutanoate
2-Oxo-3-hydroxy-4-phosphobutanoic acid

> <Source>
Yeast_Jamboree
HMDB

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxo-3-hydroxy-4-phosphobutanoate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)C(=O)C(=O)O

> <MMDid>
383

> <Molecular_Formula>
C4H7O8P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.987857

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
M_433
M_703
M_936
C01602
L-ORNITHINE
CPD-217

> <Synonyms>
Ornithine
Ornithine
Ornithine
Ornithine
 2,5-Diaminovaleric acid
 2,5-Diaminopentanoic acid
 2,5-Diaminopentanoate
L-ornithine
D-ornithine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ornithine

> <Canonical_Smiles>
NCCCC(N)C(=O)O

> <MMDid>
384

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_434
C00295

> <Synonyms>
Orotate
Orotate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Orotate

> <Canonical_Smiles>
OC(=O)c1cc([O-])nc(O)n1

> <MMDid>
385

> <Molecular_Formula>
C5H3N2O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
155.008734

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  5 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  2  0
  9 17  1  0
 10 18  2  0
  2 22  1  0
  4 23  1  0
  8 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
M_435

> <Synonyms>
Orotidine 5'-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Orotidine 5'-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)N2C(=O)N=C(O)C=C2C(=O)O

> <MMDid>
386

> <Molecular_Formula>
C10H13N2O11P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.0257

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
M_436
C07086
HMDB00209
PHENYLACETATE

> <Synonyms>
Phenylacetic acid
Phenylacetic acid
 Benzylformic acid
 Phenylacetate
 Benzeneacetiic acid
Benzeneacetic acid
phenylacetate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylacetic acid

> <Canonical_Smiles>
OC(=O)Cc1ccccc1

> <MMDid>
387

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
M_437
M_704
M_938
C00601
HMDB06236
PHENYLACETALDEHYDE
C00601
M_pacald_c
DB02178

> <Synonyms>
Phenylacetaldehyde
Phenylacetaldehyde
Phenylacetaldehyde
Phenylacetaldehyde
 alpha-Tolualdehyde
Phenylacetaldehyde
phenylacetaldehyde
Phenylacetaldehyde
Phenylacetaldehyde
Phenylacetaldehyde

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Phenylacetaldehyde

> <Canonical_Smiles>
O=CCc1ccccc1

> <MMDid>
388

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Source_Id>
M_438
C02505

> <Synonyms>
2-Phenylacetamide
2-Phenylacetamide

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
2-Phenylacetamide

> <Canonical_Smiles>
OC(=N)Cc1ccccc1

> <MMDid>
389

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  3  8  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  7 11  1  0
  9 11  1  0
  5 12  1  0
  8 12  2  0
  4 13  1  0
 10 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
  7 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  6 22  1  0
M  END
> <Source_Id>
M_440
M_940
M_1149

> <Synonyms>
Pantetheine 4'-phosphate
Pantetheine 4'-phosphate
Pantetheine 4'-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Pantetheine 4'-phosphate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)C(O)C(=NCCC(=NCCS)O)O

> <MMDid>
390

> <Molecular_Formula>
C11H23N2O7PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.096361

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  3  7  1  0
  4  8  1  1
  5  9  2  0
  5 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_441
M_941

> <Synonyms>
(R)-Pantoate
(R)-Pantoate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
(R)-Pantoate

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=O)[O-]

> <MMDid>
391

> <Molecular_Formula>
C6H11O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
147.065186

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
  7 25  1  1
 17 26  1  0
 18 26  1  0
 19 26  2  0
 23 26  1  0
 20 27  1  0
 21 27  1  0
 22 27  2  0
 25 27  1  0
M  END
> <Source_Id>
M_442
M_705
M_942
M_1150

> <Synonyms>
Adenosine 3',5'-bisphosphate
Adenosine 3',5'-bisphosphate
Adenosine 3',5'-bisphosphate
Adenosine 3',5'-bisphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Adenosine 3',5'-bisphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]3O

> <MMDid>
392

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
  7 27  1  1
 17 29  1  0
 18 29  1  0
 19 29  2  0
 27 29  1  0
 20 30  1  0
 21 30  2  0
 25 30  1  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 24 31  2  0
 28 31  1  0
M  END
> <Source_Id>
M_443

> <Synonyms>
3'-Phosphoadenylyl sulfate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3'-Phosphoadenylyl sulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OS(=O)(=O)O)[C@H](OP(=O)(O)O)[C@@H]3O

> <MMDid>
393

> <Molecular_Formula>
C10H15N5O13P2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.986235

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  1  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_444
C00627
HMDB01319
PYRIDOXINE-5P
DB02209

> <Synonyms>
Pyridoxine 5'-phosphate
Pyridoxine phosphate
 Pyridoxine 5-phosphate
 Pyridoxine 5'-phosphate
Pyridoxine 5'-phosphate
pyridoxine-5'-phosphate
Pyridoxine-5'-Phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pyridoxine 5'-phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CO)c1O

> <MMDid>
394

> <Molecular_Formula>
C8H12NO6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.040226

$$$$

  SciTegic01210910582D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
 11 21  2  0
  3 22  1  0
 12 22  1  0
 13 22  2  0
  4 23  1  0
 14 23  1  0
 15 23  2  0
  5 24  1  0
 16 24  1  0
 17 24  2  0
  6 25  1  0
 18 25  1  0
 19 25  2  0
 20 31  1  0
 26 33  1  0
 27 33  1  0
 28 33  2  0
 32 33  1  0
 29 34  1  0
 30 34  2  0
 31 34  1  0
 32 34  1  0
M  END
> <Source_Id>
M_445
M_943
C04217

> <Synonyms>
all-trans-Pentaprenyl diphosphate
all-trans-Pentaprenyl diphosphate
all-trans-Pentaprenyl diphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
all-trans-Pentaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)C

> <MMDid>
395

> <Molecular_Formula>
C25H44O7P2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.256229

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
M_446
M_944

> <Synonyms>
Phosphoenolpyruvate
Phosphoenolpyruvate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Phosphoenolpyruvate

> <Canonical_Smiles>
OP(=O)(O)OC(=C)C(=O)[O-]

> <MMDid>
396

> <Molecular_Formula>
C3H4O6P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
166.974003

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  1
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
M_448
M_708
M_945
C02265
D00021

> <Synonyms>
L-Phenylalanine
L-Phenylalanine
L-Phenylalanine
D-Phenylalanine
 D-alpha-Amino-beta-phenylpropionic acid
L-Phenylalanine (JP15)
 Phenylalanine (USP/INN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Phenylalanine

> <Canonical_Smiles>
N[C@H](Cc1ccccc1)C(=O)O

> <MMDid>
397

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 10  1  0
  9 11  2  0
  8 12  1  0
  9 12  1  0
M  END
> <Source_Id>
M_449
M_709
C12303

> <Synonyms>
Phenethyl acetate
Phenethyl acetate
Phenethyl acetate
 2-Phenylethyl acetate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenethyl acetate

> <Canonical_Smiles>
CC(=O)OCCc1ccccc1

> <MMDid>
398

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  4  7  1  0
  2 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
M  END
> <Source_Id>
M_451

> <Synonyms>
O-Phospho-L-homoserine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
O-Phospho-L-homoserine

> <Canonical_Smiles>
N[C@H](CCOP(=O)(O)O)C(=O)O

> <MMDid>
399

> <Molecular_Formula>
C4H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.024576

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
M_452
C00166
HMDB00205
PHENYL-PYRUVATE
DB03884

> <Synonyms>
Phenylpyruvate
Phenylpyruvate
 Phenylpyruvic acid
 alpha-Ketohydrocinnamic acid
 keto-Phenylpyruvate
 3-Phenyl-2-oxopropanoate
Phenylpyruvic acid
phenylpyruvate
3-Phenylpyruvic Acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1ccccc1

> <MMDid>
400

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  1  1
  4  7  2  0
  4  8  1  0
  1 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Source_Id>
M_453

> <Synonyms>
O-Phospho-4-hydroxy-L-threonine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
O-Phospho-4-hydroxy-L-threonine

> <Canonical_Smiles>
N[C@H]([C@@H](O)COP(=O)(O)O)C(=O)O

> <MMDid>
401

> <Molecular_Formula>
C4H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.019491

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 P   0  0
  1  5  2  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <Source_Id>
M_454
M_710
M_759
M_948
M_1030
M_1057
M_1082
M_1151
HMDB01429
Pi

> <Synonyms>
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phosphate

> <Canonical_Smiles>
[O-]P(=O)([O-])[O-]

> <MMDid>
402

> <Molecular_Formula>
O4P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
94.951775

$$$$

  SciTegic01210910582D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
 16 12  1  1
  8 17  1  0
  6 18  1  0
  7 19  1  0
 16 22  1  0
 21 22  1  0
 20 24  2  0
 20 25  1  0
 23 26  1  0
 21 27  1  0
  1 28  1  0
  2 28  1  0
 13 28  1  0
 23 28  1  0
 24 29  1  0
 10 30  1  0
 17 30  1  0
  9 31  1  0
 26 31  1  0
 14 32  2  0
 24 32  1  0
 14 33  1  0
 25 33  2  0
 15 34  2  0
 20 34  1  0
 15 35  1  0
 25 35  1  0
 27 35  1  1
 17 36  2  0
 18 37  1  0
 18 38  2  0
 19 39  2  0
 21 40  1  1
 23 41  1  1
 26 42  2  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
 27 52  1  0
 22 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 11 58  1  0
 19 58  1  0
M  END
> <Source_Id>
M_455

> <Synonyms>
Pimeloyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Pimeloyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O

> <MMDid>
403

> <Molecular_Formula>
C28H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.17821

$$$$

  SciTegic01210910582D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  1  0
 19 40  1  0
 35 40  1  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  2  0
 28 46  2  0
 30 47  1  1
 32 48  1  1
 35 49  2  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
M_456
M_1152

> <Synonyms>
Palmitoyl-CoA (n-C16:0CoA)
Palmitoyl-CoA (n-C16:0CoA)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Palmitoyl-CoA (n-C16:0CoA)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
404

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  2  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_457
M_711

> <Synonyms>
(R)-Pantothenate
(R)-Pantothenate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
(R)-Pantothenate

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)[O-]

> <MMDid>
405

> <Molecular_Formula>
C9H16NO5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
218.1023

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  5  6  2  0
  3  7  1  0
  6  7  1  0
  4  8  1  0
  7  8  2  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  2  0
M  END
> <Source_Id>
M_458
C00931
HMDB00245
PORPHOBILINOGEN
DB02272

> <Synonyms>
Porphobilinogen
Porphobilinogen
Porphobilinogen
porphobilinogen
Porphobilinogen

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Porphobilinogen

> <Canonical_Smiles>
NCc1[nH]cc(CCC(=O)O)c1CC(=O)O

> <MMDid>
406

> <Molecular_Formula>
C10H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.095358

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  4  2  0
  1  6  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  3 10  1  0
  4 10  1  0
 10  5  1  1
  9 10  1  0
  6 11  1  1
  7 12  2  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
M  CHG  2  13  -1  16  -1
M  END
> <Source_Id>
M_459

> <Synonyms>
Prephenate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Prephenate

> <Canonical_Smiles>
O[C@@H]1C=C[C@](CC(=O)C(=O)[O-])(C=C1)C(=O)[O-]

> <MMDid>
407

> <Molecular_Formula>
C10H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
224.030992

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  8  2  0
  2  8  1  0
  3  8  1  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
  6  9  1  0
  7  9  1  0
M  CHG  4   2  -1   3  -1   5  -1   6  -1
M  END
> <Source_Id>
M_460
M_950
M_1031
M_1153
DB04160

> <Synonyms>
Diphosphate
Diphosphate
Diphosphate
Diphosphate
Diphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Diphosphate

> <Canonical_Smiles>
[O-]P(=O)([O-])OP(=O)([O-])[O-]

> <MMDid>
408

> <Molecular_Formula>
O7P2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
173.909733

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 27  1  1
  2 28  1  1
  3 29  1  1
  4 30  1  1
  5 31  1  1
  6 32  1  1
  7 34  1  0
  8 34  1  0
  9 34  2  0
 27 34  1  0
 10 35  1  0
 11 35  1  0
 12 35  2  0
 28 35  1  0
 13 36  1  0
 14 36  1  0
 15 36  2  0
 29 36  1  0
 16 37  1  0
 17 37  1  0
 18 37  2  0
 30 37  1  0
 19 38  1  0
 20 38  1  0
 21 38  2  0
 31 38  1  0
 22 39  1  0
 23 39  1  0
 24 39  2  0
 33 39  1  0
 25 40  1  0
 26 40  2  0
 32 40  1  0
 33 40  1  0
M  END
> <Source_Id>
M_461
C11526
HMDB06229

> <Synonyms>
5-Diphosphoinositol pentakisphosphate
5-PP-InsP5
 5-Diphosphoinositol pentakisphosphate
5-Diphosphoinositol pentakisphosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Diphosphoinositol pentakisphosphate

> <Canonical_Smiles>
OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
409

> <Molecular_Formula>
C6H19O27P7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
7

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.827714

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  1  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  1  0
 10 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 13 26  1  0
 19 26  2  0
 14 27  1  0
 18 27  2  0
 15 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 15 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 16 32  1  0
 24 32  2  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  1  0
 31 37  1  0
 28 38  1  0
 32 38  1  0
 33 39  1  0
 33 40  2  0
 34 41  1  0
 34 42  2  0
M  END
> <Source_Id>
M_463
M_952
C01079
HMDB01097
PROTOPORPHYRINOGEN

> <Synonyms>
Protoporphyrinogen IX
Protoporphyrinogen IX
Protoporphyrinogen IX
Protoporphyrinogen IX
protoporphyrinogen IX

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Protoporphyrinogen IX

> <Canonical_Smiles>
Cc1c(CCC(=O)O)c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(=O)O

> <MMDid>
410

> <Molecular_Formula>
C34H40N4O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.304956

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  3  7  1  1
  4  8  1  1
  1 12  1  0
  2 13  1  0
  5 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  1  0
M  END
> <Source_Id>
M_464

> <Synonyms>
5-Phospho-beta-D-ribosylamine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-Phospho-beta-D-ribosylamine

> <Canonical_Smiles>
N[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
411

> <Molecular_Formula>
C5H12NO7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.035141

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
  7 13  1  0
 11 13  1  1
  9 14  1  1
 10 15  1  1
 12 16  2  0
 12 17  1  0
  5 21  1  0
  8 22  1  0
 11 22  1  0
 18 23  2  0
 19 23  1  0
 20 23  1  0
 21 23  1  0
M  CHG  3  17  -1  19  -1  20  -1
M  END
> <Source_Id>
M_465

> <Synonyms>
N-(5-Phospho-D-ribosyl)anthranilate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-(5-Phospho-D-ribosyl)anthranilate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](Nc2ccccc2C(=O)[O-])O[C@H]1COP(=O)([O-])[O-]

> <MMDid>
412

> <Molecular_Formula>
C12H13NO9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
346.031149

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
  3 17  2  0
  7 17  1  0
  4 18  2  0
 13 18  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  1
  3 20  1  0
 13 20  1  0
 15 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
  1 31  1  0
  2 32  1  0
  5 33  1  0
 14 33  1  0
  6 34  1  0
 15 34  1  0
 25 35  1  0
 26 35  1  0
 27 35  2  0
 31 35  1  0
 28 36  1  0
 29 36  1  0
 30 36  2  0
 32 36  1  0
M  END
> <Source_Id>
M_466

> <Synonyms>
1-(5-Phosphoribosyl)-AMP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1-(5-Phosphoribosyl)-AMP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)N2C=Nc3c(ncn3[C@H]4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)C2=N

> <MMDid>
413

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910582D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
  3 17  2  0
  7 17  1  0
  4 18  2  0
 13 18  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
 15 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
  1 35  1  0
  2 36  1  0
  5 37  1  0
 14 37  1  0
  6 38  1  0
 15 38  1  0
 25 41  1  0
 26 41  1  0
 27 41  2  0
 35 41  1  0
 28 42  1  0
 29 42  1  0
 30 42  2  0
 39 42  1  0
 31 43  1  0
 32 43  2  0
 36 43  1  0
 40 43  1  0
 33 44  1  0
 34 44  2  0
 39 44  1  0
 40 44  1  0
M  END
> <Source_Id>
M_467

> <Synonyms>
1-(5-Phosphoribosyl)-ATP

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1-(5-Phosphoribosyl)-ATP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)C(O[C@H]1COP(=O)(O)O)N2C=Nc3c(ncn3[C@H]4O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]4O)C2=N

> <MMDid>
414

> <Molecular_Formula>
C15H25N5O20P4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.004343

$$$$

  SciTegic01210910582D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  3 17  2  0
 13 17  1  0
  3 18  1  0
 14 18  1  1
  4 19  2  0
  7 19  1  0
  4 20  1  0
 13 20  1  0
 15 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
 12 25  2  0
  1 32  1  0
  2 33  1  0
  5 34  1  0
 14 34  1  0
  6 35  1  0
 15 35  1  0
 26 36  1  0
 27 36  1  0
 28 36  2  0
 32 36  1  0
 29 37  1  0
 30 37  1  0
 31 37  2  0
 33 37  1  0
M  END
> <Source_Id>
M_468

> <Synonyms>
1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c1N=CN[C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O

> <MMDid>
415

> <Molecular_Formula>
C15H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.082244

$$$$

  SciTegic01210910582D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  2  7  1  0
  8  3  1  1
  6 10  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
  9 13  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
  1 17  1  0
  4 17  2  0
  4 18  1  0
 14 18  1  0
  5 19  2  0
  9 19  1  0
  5 20  1  0
 14 20  1  0
 15 20  1  1
  6 21  2  0
  7 22  1  1
 10 23  1  1
 11 24  1  1
 12 25  1  1
 13 26  2  0
  2 33  1  0
  3 34  1  0
  8 35  1  0
 15 35  1  0
 27 36  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 30 37  1  0
 31 37  1  0
 32 37  2  0
 34 37  1  0
M  END
> <Source_Id>
M_469

> <Synonyms>
5-[(5-phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
5-[(5-phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c1NC=NCC(=O)[C@@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
416

> <Molecular_Formula>
C15H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.082244

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  1
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source_Id>
M_470
M_712
M_953
C00763
HMDB03411
C00148
M_pro_DASH_D_c
M_pro_DASH_D_e
M_pro_DASH_D_l
M_pro_DASH_D_x
D00035

> <Synonyms>
L-Proline
L-Proline
L-Proline
D-Proline
D-Proline
L-Proline
D-Proline
D-Proline
D-Proline
D-Proline
L-Proline (JAN)
 Proline (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Proline

> <Canonical_Smiles>
OC(=O)[C@H]1CCCN1

> <MMDid>
417

> <Molecular_Formula>
C5H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.063329

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  4  7  1  1
  1 16  1  0
  2 17  1  0
  5 17  1  0
  5 18  1  1
  8 20  1  0
  9 20  1  0
 10 20  2  0
 16 20  1  0
 11 21  1  0
 12 21  1  0
 13 21  2  0
 19 21  1  0
 14 22  1  0
 15 22  2  0
 18 22  1  0
 19 22  1  0
M  END
> <Source_Id>
M_472
M_954

> <Synonyms>
5-Phospho-alpha-D-ribose 1-diphosphate
5-Phospho-alpha-D-ribose 1-diphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
5-Phospho-alpha-D-ribose 1-diphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](OP(=O)(O)OP(=O)(O)O)O[C@H]1COP(=O)(O)O

> <MMDid>
418

> <Molecular_Formula>
C5H13O14P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.951821

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  3  1  1
  6  7  1  0
  3  8  1  0
  1 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  5 12  1  1
  6 13  1  1
  8 14  1  0
  9 15  1  0
  2 19  1  0
  4 20  1  0
  7 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
M_473

> <Synonyms>
Pseudouridine 5'-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Pseudouridine 5'-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)c2cnc(O)nc2O

> <MMDid>
419

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  END
> <Source_Id>
M_474
C02532

> <Synonyms>
O-Phospho-L-serine
D-O-Phosphoserine

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
O-Phospho-L-serine

> <Canonical_Smiles>
N[C@H](COP(=O)(O)O)C(=O)O

> <MMDid>
420

> <Molecular_Formula>
C3H8NO6P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.008926

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 14 17  1  0
 16 18  1  0
 17 18  1  0
 16 19  1  1
 15 20  1  0
 17 21  1  1
 18 22  1  1
M  END
> <Source_Id>
M_476
M_1059

> <Synonyms>
Phytosphingosine
Phytosphingosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](N)CO

> <MMDid>
421

> <Molecular_Formula>
C18H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.292994

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
M_477
M_713
C00134
C02896
HMDB01414
PUTRESCINE
DB01917

> <Synonyms>
Putrescine
Putrescine
Putrescine
 1,4-Butanediamine
 1,4-Diaminobutane
 Tetramethylenediamine
alpha,omega-Diamine
Putrescine
putrescine
Putrescine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Putrescine

> <Canonical_Smiles>
NCCCCN

> <MMDid>
422

> <Molecular_Formula>
C4H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.100048

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  1  0
  3 10  2  0
  5 10  1  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_478
C00647
HMDB01555
PYRIDOXAMINE-5P
DB02142

> <Synonyms>
Pyridoxamine 5'-phosphate
Pyridoxamine phosphate
 Pyridoxamine 5-phosphate
 Pyridoxamine 5'-phosphate
Pyridoxamine 5'-phosphate
pyridoxamine 5'-phosphate
Pyridoxamine-5'-Phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pyridoxamine 5'-phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CN)c1O

> <MMDid>
423

> <Molecular_Formula>
C8H13N2O5P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.05621

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  1  0
  3 10  2  0
  5 10  1  0
  4 11  1  0
  8 12  1  0
M  END
> <Source_Id>
M_479
C00534
HMDB01431
PYRIDOXAMINE
C00534
M_pydam_c

> <Synonyms>
Pyridoxamine
Pyridoxamine
 PM
Pyridoxamine
pyridoxamine
Pyridoxamine
Pyridoxamine

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pyridoxamine

> <Canonical_Smiles>
Cc1ncc(CO)c(CN)c1O

> <MMDid>
424

> <Molecular_Formula>
C8H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.089878

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  1  0
  4 11  2  0
  8 12  1  0
M  END
> <Source_Id>
M_480
C00250
HMDB01545
PYRIDOXAL
C00250
M_pydx_c
DB00147

> <Synonyms>
Pyridoxal
Pyridoxal
Pyridoxal
pyridoxal
Pyridoxal
Pyridoxal
Pyridoxal

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Pyridoxal

> <Canonical_Smiles>
Cc1ncc(CO)c(C=O)c1O

> <MMDid>
425

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  2  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_481
C00018
HMDB01491
PYRIDOXAL_PHOSPHATE
DB00114

> <Synonyms>
Pyridoxal 5'-phosphate
Pyridoxal phosphate
 Pyridoxal 5-phosphate
 Pyridoxal 5'-phosphate
Pyridoxal 5'-phosphate
pyridoxal 5'-phosphate
Pyridoxal Phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pyridoxal 5'-phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(C=O)c1O

> <MMDid>
426

> <Molecular_Formula>
C8H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.024576

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
  8 12  1  0
M  END
> <Source_Id>
M_482
M_714
C00314
HMDB00239
PYRIDOXINE
C00314
M_pydxn_c
DB00165

> <Synonyms>
Pyridoxine
Pyridoxine
Pyridoxine
 Pyridoxol
Pyridoxine
pyridoxine
Pyridoxine
Pyridoxine
Pyridoxine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Pyridoxine

> <Canonical_Smiles>
Cc1ncc(CO)c(CO)c1O

> <MMDid>
427

> <Molecular_Formula>
C8H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.073894

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  3  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
M_483
M_715
M_955
M_1154
C00022
M_pyr_c
M_pyr_e
M_pyr_m
M_pyr_x

> <Synonyms>
Pyruvate
Pyruvate
Pyruvate
Pyruvate
Pyruvate
Pyruvate
Pyruvate
Pyruvate
Pyruvate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pyruvate

> <Canonical_Smiles>
CC(=O)C(=O)[O-]

> <MMDid>
428

> <Molecular_Formula>
C3H3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
87.007671

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  2  10  -1  12  -1
M  END
> <Source_Id>
M_484
M_958
C03722
M_quln_c

> <Synonyms>
Quinolinate
Quinolinate
Pyridine-2,3-dicarboxylate
Quinolinate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Quinolinate

> <Canonical_Smiles>
[O-]C(=O)c1cccnc1C(=O)[O-]

> <MMDid>
429

> <Molecular_Formula>
C7H3NO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
165.005111

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  1
  4  8  1  1
  2 12  1  0
  5 12  1  0
  5 13  1  1
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_485
M_959

> <Synonyms>
alpha-D-Ribose 1-phosphate
alpha-D-Ribose 1-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
alpha-D-Ribose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
430

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  4  7  1  1
  5  8  1  1
  1 12  1  0
  2 13  1  0
  5 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  1  0
M  END
> <Source_Id>
M_486

> <Synonyms>
alpha-D-Ribose 5-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
alpha-D-Ribose 5-phosphate

> <Canonical_Smiles>
O[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
431

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  6  2  1  1
  7  3  1  1
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  1  0
 18  4  1  1
 15 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  8 22  1  1
  9 23  1  1
 10 24  1  1
 11 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
 15 29  1  1
  3 30  1  0
 16 30  1  1
  5 31  1  0
 16 31  1  0
  7 32  1  0
 17 32  1  0
  6 33  1  0
 18 33  1  0
 17 34  1  1
 18 34  1  0
M  END
> <Source_Id>
M_487

> <Synonyms>
Raffinose

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Raffinose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O[C@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
432

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  2  0
  2  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
M  END
> <Source_Id>
M_488
M_716

> <Synonyms>
D-Ribose
D-Ribose

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
D-Ribose

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@H](O)C=O

> <MMDid>
433

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  1  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
  6 22  1  0
 11 23  1  1
 12 24  1  1
 14 25  1  1
 16 26  2  0
 17 27  2  0
M  END
> <Source_Id>
M_489
M_717
M_960
HMDB00244

> <Synonyms>
Riboflavin
Riboflavin
Riboflavin
Riboflavin

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
HMDB

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Riboflavin

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C

> <MMDid>
434

> <Molecular_Formula>
C17H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.138286

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  1
  5 14  1  0
  8 15  1  1
  9 16  1  1
 10 17  1  0
  7 18  1  0
 11 18  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
M_490

> <Synonyms>
N-Ribosylnicotinamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Ribosylnicotinamide

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)[n+]2cccc(c2)C(=N)O

> <MMDid>
435

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
255.098647

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  4  8  1  1
  5  9  1  1
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_491
C01101
C00199

> <Synonyms>
D-Ribulose 5-phosphate
L-Ribulose 5-phosphate
D-Ribulose 5-phosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Ribulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
436

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  1  1
  7 12  1  1
  1 19  1  0
  2 20  1  0
 13 21  1  0
 14 21  1  0
 15 21  2  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 18 22  2  0
 20 22  1  0
M  END
> <Source_Id>
M_493

> <Synonyms>
Sedoheptulose 1,7-bisphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Sedoheptulose 1,7-bisphosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)(O)O

> <MMDid>
437

> <Molecular_Formula>
C7H16O13P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.006619

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  3  9  2  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
  2 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  1  0
M  END
> <Source_Id>
M_494

> <Synonyms>
Sedoheptulose 7-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Sedoheptulose 7-phosphate

> <Canonical_Smiles>
OCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
438

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  8  4  1  1
  5  9  1  0
  7 10  1  0
  8 11  1  0
  7 12  1  1
  6 13  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 10 17  1  0
 11 18  2  0
 11 19  1  0
M  END
> <Source_Id>
M_495

> <Synonyms>
L-Saccharopine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-Saccharopine

> <Canonical_Smiles>
N[C@H](CCCCN[C@H](CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
439

> <Molecular_Formula>
C11H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.132138

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
M_496
M_718
C00794
D00096

> <Synonyms>
D-Sorbitol
D-Sorbitol
D-Sorbitol
D-Sorbitol (JP15)
 Sorbitol (NF)
 Sorbitol 3% in plastic container (TN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Sorbitol

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
440

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
M_497
M_719
HMDB00247
M_sbt_DASH_D_c
DB01638

> <Synonyms>
L-Sorbitol
L-Sorbitol
Sorbitol
D-Sorbitol
D-Sorbitol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
HMDB
SanDiego_SBML
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Sorbitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO

> <MMDid>
441

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910582D

 62 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 19  1  0
  4 20  1  0
 11 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  2  0
 23  5  1  1
 24  6  1  1
 13 25  1  0
 19 25  2  0
 13 26  2  0
 20 26  1  0
 14 27  1  0
 21 27  2  0
 15 28  1  0
 22 28  1  0
 14 29  2  0
 23 29  1  0
 16 30  2  0
 24 30  1  0
 15 31  2  0
 16 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 41  1  1  1
 17 41  1  0
 23 41  1  0
 32 41  1  0
 42  2  1  1
 18 42  1  0
 24 42  1  0
 31 42  1  0
 25 43  1  0
 27 43  1  0
 26 44  1  0
 28 44  2  0
 29 45  1  0
 32 45  2  0
 30 46  1  0
 31 46  1  0
 33 47  1  0
 33 48  2  0
 34 49  1  0
 34 50  2  0
 35 51  1  0
 35 52  2  0
 36 53  1  0
 36 54  2  0
 37 55  1  0
 37 56  2  0
 38 57  1  0
 38 58  2  0
 39 59  1  0
 39 60  2  0
 40 61  1  0
 40 62  2  0
M  END
> <Source_Id>
M_498

> <Synonyms>
sirohydrochlorin

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
sirohydrochlorin

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@@H](CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@H](CCC(=O)O)[C@]5(C)CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
442

> <Molecular_Formula>
C42H46N4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.290886

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  1  5  1  0
  3  6  1  0
  3  7  2  0
M  END
> <Source_Id>
M_499
M_720
M_962
C00740
HMDB03406
M_ser_DASH_D_c
M_ser_DASH_D_e
D00016

> <Synonyms>
L-Serine
L-Serine
L-Serine
D-Serine
D-Serine
D-Serine
D-Serine
L-Serine (JAN)
 Serine (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Serine

> <Canonical_Smiles>
N[C@H](CO)C(=O)O

> <MMDid>
443

> <Molecular_Formula>
C3H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.042594

$$$$

  SciTegic01210910582D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  2
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 19  1  0
  4 20  1  0
 11 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  2  0
 23  5  1  1
 24  6  1  1
 13 25  1  0
 19 25  2  0
 13 26  2  0
 20 26  1  0
 14 27  1  0
 21 27  2  0
 15 28  1  0
 22 28  1  0
 14 29  2  0
 23 29  1  0
 16 30  2  0
 24 30  1  0
 15 31  2  0
 16 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 41  1  1  1
 17 41  1  0
 23 41  1  0
 32 41  1  0
 42  2  1  1
 18 42  1  0
 24 42  1  0
 31 42  1  0
 25 43  1  0
 27 43  1  0
 26 44  1  0
 28 44  2  0
 29 45  1  0
 32 45  2  0
 30 46  1  0
 31 46  1  0
 33 47  1  0
 33 48  2  0
 34 49  1  0
 34 50  2  0
 35 51  1  0
 35 52  2  0
 36 53  1  0
 36 54  2  0
 37 55  1  0
 37 56  2  0
 38 57  1  0
 38 58  2  0
 39 59  1  0
 39 60  2  0
 40 61  1  0
 40 62  2  0
M  CHG  3  43  -1  46  -1  63   2
M  END
> <Source_Id>
M_501

> <Synonyms>
Siroheme

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Siroheme

> <Canonical_Smiles>
[Fe+2].C[C@]1(CC(=O)O)[C@@H](CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)[C@H](CCC(=O)O)[C@]5(C)CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
444

> <Molecular_Formula>
C42H44FeN4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.2148508

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  1
  5  9  1  1
  6 10  1  1
  7 11  2  0
  7 12  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_502

> <Synonyms>
Shikimate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Shikimate

> <Canonical_Smiles>
O[C@H]1CC(=C[C@H](O)[C@@H]1O)C(=O)[O-]

> <MMDid>
445

> <Molecular_Formula>
C7H9O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
173.044451

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  2  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  1
  6  9  1  1
  7 10  2  0
  7 11  1  0
  5 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_503

> <Synonyms>
Shikimate 5-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Shikimate 5-phosphate

> <Canonical_Smiles>
O[C@H]1CC(=C[C@H](OP(=O)(O)O)[C@@H]1O)C(=O)O

> <MMDid>
446

> <Molecular_Formula>
C7H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.019157

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
M  CHG  2   2  -1   3  -1
M  END
> <Source_Id>
M_504
M_721
HMDB00240
SO3
C00094
M_so3_c
M_so3_m

> <Synonyms>
Sulfite
Sulfite
Sulfite
sulfite
Sulfite
Sulfite
Sulfite

> <Source>
Yeast_Jamboree
Yeast_Jamboree
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sulfite

> <Canonical_Smiles>
[O-]S(=O)[O-]

> <MMDid>
447

> <Molecular_Formula>
O3S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
79.955718

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  2   1  -1   2  -1
M  END
> <Source_Id>
M_505
M_722
HMDB01448
CPD-530
CPD-8005
NA2SO4
CUSO4
SULFATE
C00059
M_so4_c
M_so4_e
M_so4_m
M_so4_r

> <Synonyms>
Sulfate
Sulfate
Sulfate
PbSO4
NiSO4
Na2SO4
CuSO4
sulfate
Sulfate
Sulfate
Sulfate
Sulfate
Sulfate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
HMDB
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sulfate

> <Canonical_Smiles>
[O-]S(=O)(=O)[O-]

> <MMDid>
448

> <Molecular_Formula>
O4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
95.950633

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 18 20  1  1
 16 24  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
M_506
M_1060

> <Synonyms>
Sphinganine 1-phosphate
Sphinganine 1-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Sphinganine 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@H](O)[C@H](N)COP(=O)(O)O

> <MMDid>
449

> <Molecular_Formula>
C18H40NO5P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.264411

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  1  1
M  END
> <Source_Id>
M_507
M_1061

> <Synonyms>
Sphinganine
Sphinganine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Sphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO

> <MMDid>
450

> <Molecular_Formula>
C18H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.298079

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
M  END
> <Source_Id>
M_508
M_723
C00315
HMDB01257
SPERMIDINE
DB03566

> <Synonyms>
Spermidine
Spermidine
Spermidine
 N-(3-Aminopropyl)-1,4-butane-diamine
Spermidine
spermidine
Spermidine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Spermidine

> <Canonical_Smiles>
NCCCCNCCCN

> <MMDid>
451

> <Molecular_Formula>
C7H19N3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.157897

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
M  END
> <Source_Id>
M_509
M_724
C00750
HMDB01256
SPERMINE
DB00127

> <Synonyms>
Spermine
Spermine
Spermine
 N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Spermine
spermine
Spermine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Spermine

> <Canonical_Smiles>
NCCCNCCCCNCCCN

> <MMDid>
452

> <Molecular_Formula>
C10H26N4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.215746

$$$$

  SciTegic01210910582D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  9 10  1  0
 11 15  1  0
 12 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 13 23  1  0
 14 24  1  0
  1 25  1  0
  2 25  1  0
 15 25  2  0
  3 26  1  0
  4 26  1  0
 16 26  2  0
  5 27  1  0
 17 27  2  0
 21 27  1  0
  6 28  1  0
 18 28  2  0
 22 28  1  0
  7 29  1  0
 19 29  1  0
 23 29  2  0
  8 30  1  0
 20 30  1  0
 24 30  2  0
M  END
> <Source_Id>
M_510
M_1062
C00751
LMPR0106010002

> <Synonyms>
Squalene
Squalene
Squalene
 Spinacene
 Supraene
LMPR0106010002

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Squalene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
453

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  2  0
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
M_511
M_725

> <Synonyms>
L-Sorbose
L-Sorbose

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
L-Sorbose

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO

> <MMDid>
454

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  1  0
 21 42  1  0
 37 42  1  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  2  0
 30 48  2  0
 32 49  1  1
 34 50  1  1
 37 51  2  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
M_512
M_1155

> <Synonyms>
Stearoyl-CoA (n-C18:0CoA)
Stearoyl-CoA (n-C18:0CoA)

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Stearoyl-CoA (n-C18:0CoA)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
455

> <Molecular_Formula>
C39H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1033.37618

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source_Id>
M_513
M_726
M_963
C00042
M_succ_c
M_succ_e
M_succ_m
M_succ_r
M_succ_x

> <Synonyms>
Succinate
Succinate
Succinate
Succinate
Succinate
Succinate
Succinate
Succinate
Succinate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Succinate

> <Canonical_Smiles>
[O-]C(=O)CCC(=O)[O-]

> <MMDid>
456

> <Molecular_Formula>
C4H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
116.009862

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  0
M  END
> <Source_Id>
M_514

> <Synonyms>
O-Succinyl-L-homoserine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
O-Succinyl-L-homoserine

> <Canonical_Smiles>
N[C@H](CCOC(=O)CCC(=O)O)C(=O)O

> <MMDid>
457

> <Molecular_Formula>
C8H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.074289

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  5  2  1  1
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 12  3  1  1
 10 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 10 20  1  1
  4 21  1  0
 11 21  1  0
  5 22  1  0
 12 22  1  0
 11 23  1  1
 12 23  1  0
M  END
> <Source_Id>
M_515
M_727
D00025
D06528
D06529
D06530
D06531
D06533

> <Synonyms>
Sucrose
Sucrose
Sucrose (JP15/NF)
 Sucrose (TN)
White soft sugar (JP15)
Sucrose, purified (JAN)
Sugar, compressible (NF)
Sugar, confectioner's (NF)
Sugar spheres (NF)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Drug
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
Sucrose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
458

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  1  0
  4  7  2  0
M  END
> <Source_Id>
M_516
C00232
C02127
HMDB01259
SUCC-S-ALD

> <Synonyms>
Succinic semialdehyde
Succinate semialdehyde
 Succinic semialdehyde
 4-Oxobutanoate
Succinic acid semialdehyde
succinate semialdehyde

> <Source>
Yeast_Jamboree
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Succinic semialdehyde

> <Canonical_Smiles>
OC(=O)CCC=O

> <MMDid>
459

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  2  0
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_517

> <Synonyms>
D-Tagatose 6-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Tagatose 6-phosphate

> <Canonical_Smiles>
OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
460

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  6 10  1  1
  1 17  1  0
  2 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_518

> <Synonyms>
D-Tagatose 1,6-biphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Tagatose 1,6-biphosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O

> <MMDid>
461

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  4  7  1  0
  5  7  2  0
  6  7  2  0
M  END
> <Source_Id>
M_519
M_728
C00245
HMDB00251
TAURINE
C00245
M_taur_c
M_taur_e
M_taur_x
D00047
D06538
DB01956

> <Synonyms>
Taurine
Taurine
Taurine
 2-Aminoethanesulfonic acid
 Aminoethylsulfonic acid
Taurine
taurine
Taurine
Taurine
Taurine
Taurine
Taurine (JP15/USP/INN)
 Aminoethylsulfonic acid
 Taurine (TN)
Aminoethylsulfonic acid (JAN)
2-Aminoethanesulfonic Acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Taurine

> <Canonical_Smiles>
NCCS(=O)(=O)O

> <MMDid>
462

> <Molecular_Formula>
C2H7NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.014665

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 10 11  1  0
 15  1  1  1
  4 15  1  0
 16 12  1  1
 13 16  1  0
  8 17  1  0
 12 17  1  0
 18  5  1  1
 15 18  1  0
 19  6  1  1
 20 14  1  1
 13 21  1  0
 14 22  1  0
  7 23  1  0
 24 19  1  1
 20 24  1  0
 21 24  1  0
 25  2  1  1
  9 25  1  0
 16 25  1  0
 20 25  1  0
 26  3  1  1
 18 26  1  0
 19 26  1  0
 22 26  1  0
 10 27  1  0
 23 27  1  0
 17 28  1  1
 21 29  1  1
 22 30  1  1
 23 31  2  0
 11 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
M_520
M_1083

> <Synonyms>
taurocholic acid
taurocholic acid

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
taurocholic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C

> <MMDid>
463

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
 11  7  1  1
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  1  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  2  0
 17 26  1  0
 19 26  1  0
 13 27  1  0
 13 28  2  0
 16 29  2  0
 17 30  2  0
 18 31  1  0
 18 32  2  0
M  END
> <Source_Id>
M_525
M_966

> <Synonyms>
5,6,7,8-Tetrahydrofolate
5,6,7,8-Tetrahydrofolate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
5,6,7,8-Tetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
464

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210910582D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  9 13  1  0
 10 13  1  0
  6 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
 18 19  2  0
 11 20  1  0
 18 21  1  0
 14 22  1  0
 15 23  1  0
 24 25  1  0
  9 26  1  0
 12 26  1  0
 10 27  1  0
 19 27  1  0
 13 28  1  0
 18 28  1  0
 14 29  1  0
 16 29  1  0
 15 30  1  0
 20 30  1  0
 19 31  1  0
 24 31  1  0
 21 32  1  0
 24 32  2  0
 16 33  2  0
 17 34  1  0
 17 35  2  0
 20 36  2  0
 21 37  2  0
 22 38  1  0
 22 39  2  0
 23 40  1  0
 23 41  2  0
M  END
> <Source_Id>
M_526

> <Synonyms>
Tetrahydrofolyl-[Glu](2)

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Tetrahydrofolyl-[Glu](2)

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)N2)N1

> <MMDid>
465

> <Molecular_Formula>
C24H30N8O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.213577

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 17  1  0
  7 18  1  0
 11 18  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
M_527
M_729
C00378
HMDB00235
THIAMINE
DB00152

> <Synonyms>
Thiamin
Thiamin
Thiamin
 Thiamine
 Vitamin B1
 Aneurin
 Antiberiberi factor
Thiamine
thiamin
Thiamine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Thiamin

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

> <MMDid>
466

> <Molecular_Formula>
C12H17N4OS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
265.112856

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
M_528
M_730
C01081
HMDB02666
THIAMINE-P

> <Synonyms>
Thiamin monophosphate
Thiamin monophosphate
Thiamin monophosphate
 Thiamine monophosphate
 Thiamin phosphate
 Thiamine phosphate
 TMP
Thiamine monophosphate
thiamine-phosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Thiamin monophosphate

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1

> <MMDid>
467

> <Molecular_Formula>
C12H18N4O4PS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
345.079188

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  1  0
 18 24  2  0
 19 24  1  0
 23 24  1  0
 20 25  1  0
 21 25  2  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  CHG  2  16   1  19  -1
M  END
> <Source_Id>
M_529
M_731
M_967
DB01987

> <Synonyms>
Thiamine diphosphate
Thiamine diphosphate
Thiamine diphosphate
Thiamin Diphosphate

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Thiamine diphosphate

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)[O-])c2C)c(N)n1

> <MMDid>
468

> <Molecular_Formula>
C12H18N4O7P2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.037146

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 24  1  0
 17 27  1  0
 18 27  1  0
 19 27  2  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 26 28  1  0
 22 29  1  0
 23 29  2  0
 25 29  1  0
 26 29  1  0
  7 30  1  0
 11 30  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
M_530
C03028
HMDB01512

> <Synonyms>
Thiamin triphosphate
Thiamin triphosphate
 Thiamine triphosphate
Thiamin triphosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thiamin triphosphate

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

> <MMDid>
469

> <Molecular_Formula>
C12H20N4O10P3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
505.011852

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  1  0
  4  7  1  0
  4  8  2  0
M  END
> <Source_Id>
M_531
M_732
M_968
C00820
C00188
D00041

> <Synonyms>
L-Threonine
L-Threonine
L-Threonine
D-Threonine
 D-2-Amino-3-hydroxybutyric acid
L-Threonine
L-Threonine (JP15)
 Threonine (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
Edinburgh_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Threonine

> <Canonical_Smiles>
C[C@H](O)[C@@H](N)C(=O)O

> <MMDid>
470

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  2  0
  3  4  1  0
  2  6  1  0
  5  6  1  0
  4  7  1  0
  5  7  1  0
  4  8  2  0
  5  9  2  0
M  END
> <Source_Id>
M_533
M_733
C00178
HMDB00262
THYMINE
DB03462

> <Synonyms>
Thymine
Thymine
Thymine
 5-Methyluracil
Thymine
thymine
Thymine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Thymine

> <Canonical_Smiles>
CC1=CNC(=O)NC1=O

> <MMDid>
471

> <Molecular_Formula>
C5H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.042928

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  1  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  4 13  1  0
  6 14  1  1
  9 15  2  0
 10 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
M_534
M_734
DB01265

> <Synonyms>
Thymidine
Thymidine
Telbivudine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Thymidine

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O

> <MMDid>
472

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  1
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 10 20  1  1
  3 21  1  0
 11 21  1  0
  4 22  1  0
 12 22  1  0
 11 23  1  1
 12 23  1  1
M  END
> <Source_Id>
M_537
M_735
M_1084

> <Synonyms>
Trehalose
Trehalose
Trehalose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Trehalose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
473

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  5 14  1  1
  6 15  1  1
  7 16  1  1
  8 17  1  1
  9 18  1  1
 10 19  1  1
  2 23  1  0
  3 24  1  0
 11 24  1  0
  4 25  1  0
 12 25  1  0
 11 26  1  1
 12 26  1  1
 20 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
M  END
> <Source_Id>
M_538

> <Synonyms>
alpha,alpha'-Trehalose 6-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
alpha,alpha'-Trehalose 6-phosphate

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
474

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  7  2  0
  3  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  1
  6 13  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
M  END
> <Source_Id>
M_559
M_736
M_986
C00525
D00020

> <Synonyms>
L-Tryptophan
L-Tryptophan
L-Tryptophan
D-Tryptophan
L-Tryptophan (JP15)
 Tryptophan (USP/INN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Tryptophan

> <Canonical_Smiles>
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
475

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
M_561
M_1161
C08320
HMDB02003
LMFA01010024

> <Synonyms>
tetracosanoate (n-C24:0)
tetracosanoate (n-C24:0)
Tetracosanoic acid
 Lignoceric acid
Tetracosanoic acid
LMFA01010024

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
tetracosanoate (n-C24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
476

> <Molecular_Formula>
C24H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.36543

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
M_563
M_737
M_1163
C06424
HMDB00806
CPD-7836
LMFA01010014

> <Synonyms>
tetradecanoate (n-C14:0)
tetradecanoate (n-C14:0)
tetradecanoate (n-C14:0)
Tetradecanoic acid
 Tetradecanoate
 Myristic acid
Myristic acid
myristate
LMFA01010014

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
tetradecanoate (n-C14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O

> <MMDid>
477

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
M_564
M_1164
C08322
HMDB02000
LMFA01030051

> <Synonyms>
tetradecenoate (n-C14:1)
tetradecenoate (n-C14:1)
(9Z)-Tetradecenoic acid
 Myristoleic acid
 9-Tetradecenoic acid
 (Z)-Tetradec-9-enoic acid
Myristoleic acid
LMFA01030051

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
tetradecenoate (n-C14:1)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
478

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  1
  7 11  1  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
M_565
M_738
M_988
M_1085
M_1165
C06420
D00022

> <Synonyms>
L-Tyrosine
L-Tyrosine
L-Tyrosine
L-Tyrosine
L-Tyrosine
D-Tyrosine
 (R)-3-(p-Hydroxyphenyl)alanine
 (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid
L-Tyrosine (JAN)
 Tyrosine (USP/INN)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Tyrosine

> <Canonical_Smiles>
N[C@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
479

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 21  1  0
  4 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  END
> <Source_Id>
M_567
M_1034

> <Synonyms>
UDP
UDP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
UDP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
480

> <Molecular_Formula>
C9H14N2O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.002202

$$$$

  SciTegic01210910582D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  6  1  0
  7  4  1  1
  8  5  1  1
  2  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
  6 18  1  0
 10 18  1  1
  9 19  1  0
 17 19  1  0
  3 20  1  0
 15 20  1  1
 17 20  1  0
  4 21  1  0
  6 22  2  0
  9 23  2  0
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 17 28  2  0
  5 33  1  0
  8 34  1  0
 15 34  1  0
  7 35  1  0
 16 35  1  0
 16 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
M_568
C00203

> <Synonyms>
UDP-N-acetyl-D-galactosamine
UDP-N-acetyl-D-galactosamine

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
481

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910582D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  2  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  0
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  END
> <Source_Id>
M_569
HMDB00286
C00029

> <Synonyms>
UDPglucose
Uridine diphosphate glucose
UDPglucose

> <Source>
Yeast_Jamboree
HMDB
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDPglucose

> <Canonical_Smiles>
OC[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=O)NC3=O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
482

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910582D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  2  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  0
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  END
> <Source_Id>
M_570
M_760
C00052

> <Synonyms>
UDPgalactose
UDPgalactose
UDP-D-galactose

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
UDPgalactose

> <Canonical_Smiles>
OC[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=O)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
483

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 19  1  0
  4 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
M_571
M_990
M_1035

> <Synonyms>
UMP
UMP
UMP

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
UMP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
484

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910582D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 17 21  1  0
 10 22  1  0
 19 22  1  0
 11 23  1  0
 18 23  1  0
 12 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 13 26  1  0
 18 26  2  0
 14 27  1  0
 19 27  2  0
 15 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 15 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 16 32  1  0
 24 32  2  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 25 41  1  0
 29 41  1  0
 26 42  1  0
 31 42  1  0
 27 43  1  0
 30 43  1  0
 28 44  1  0
 32 44  1  0
 33 45  1  0
 33 46  2  0
 34 47  1  0
 34 48  2  0
 35 49  1  0
 35 50  2  0
 36 51  1  0
 36 52  2  0
 37 53  1  0
 37 54  2  0
 38 55  1  0
 38 56  2  0
 39 57  1  0
 39 58  2  0
 40 59  1  0
 40 60  2  0
M  END
> <Source_Id>
M_572
C01051
HMDB01086
UROPORPHYRINOGEN-III

> <Synonyms>
Uroporphyrinogen III
Uroporphyrinogen III
Uroporphyrinogen III
uroporphyrinogen-III

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Uroporphyrinogen III

> <Canonical_Smiles>
OC(=O)CCc1c(CC(=O)O)c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(CCC(=O)O)c5CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O

> <MMDid>
485

> <Molecular_Formula>
C40H44N4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.275236

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  4  6  1  0
  3  7  2  0
  4  8  2  0
M  END
> <Source_Id>
M_573
M_739
C00106
HMDB00300
URACIL
DB03419

> <Synonyms>
Uracil
Uracil
Uracil
Uracil
uracil
Uracil

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Uracil

> <Canonical_Smiles>
O=C1NC=CC(=O)N1

> <MMDid>
486

> <Molecular_Formula>
C4H4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.027278

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  3  5  1  0
  1  6  1  1
  2  7  2  0
  2  8  1  0
  3  9  1  0
M  END
> <Source_Id>
M_574
C00603

> <Synonyms>
(-)-Ureidoglycolate
(-)-Ureidoglycolate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Ureidoglycolate

> <Canonical_Smiles>
O[C@H](NC(=N)O)C(=O)O

> <MMDid>
487

> <Molecular_Formula>
C3H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.032758

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
M_575
M_740
C00086
HMDB00294
UREA
DB03904

> <Synonyms>
Urea
Urea
Urea
 Carbamide
Urea
urea
Urea

> <Source>
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Urea

> <Canonical_Smiles>
NC(=O)N

> <MMDid>
488

> <Molecular_Formula>
CH4N2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.032363

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  3 12  1  0
  5 13  2  0
  6 14  1  1
  7 15  1  1
  9 16  2  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
M_576
M_741

> <Synonyms>
Uridine
Uridine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Uridine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=O)NC2=O

> <MMDid>
489

> <Molecular_Formula>
C9H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.069538

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  2  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 23  1  0
  4 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Source_Id>
M_577
M_991

> <Synonyms>
UTP
UTP

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
UTP

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
490

> <Molecular_Formula>
C9H15N2O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.968534

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  1
  5  7  1  0
  5  8  2  0
M  END
> <Source_Id>
M_578
M_742
M_992
C06417
D00039

> <Synonyms>
L-Valine
L-Valine
L-Valine
D-Valine
 (R)-2-Amino-3-methylbutyric acid
L-Valine (JP15)
 Valine (USP)

> <Source>
Yeast_Jamboree
Yeast_Jamboree
Yeast_Jamboree
KEGG_Compound
KEGG_Drug

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Yeast_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Valine

> <Canonical_Smiles>
CC(C)[C@@H](N)C(=O)O

> <MMDid>
491

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  6  2  0
  2  6  1  0
  1  7  1  0
  3  7  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  5  9  1  0
  4 10  2  0
  5 11  2  0
M  END
> <Source_Id>
M_580
M_743
DB02134

> <Synonyms>
Xanthine
Xanthine
Xanthine

> <Source>
Yeast_Jamboree
Yeast_Jamboree
DrugBank

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Drug

> <PreferredName>
Xanthine

> <Canonical_Smiles>
O=C1NC(=O)c2nc[nH]c2N1

> <MMDid>
492

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  2 11  2  0
  4 11  1  0
  7 12  1  0
 10 12  2  0
  8 13  2  0
 10 13  1  0
  2 14  1  0
  7 14  1  0
  9 14  1  1
  5 15  1  1
  6 16  1  1
  8 17  1  0
 10 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
M_581

> <Synonyms>
Xanthosine 5'-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Xanthosine 5'-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)n2cnc3c(O)nc(O)nc23

> <MMDid>
493

> <Molecular_Formula>
C10H13N4O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.042018

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  2 11  2  0
  4 11  1  0
  7 12  1  0
 10 12  2  0
  8 13  2  0
 10 13  1  0
  2 14  1  0
  7 14  1  0
  9 14  1  1
  1 15  1  0
  5 16  1  1
  6 17  1  1
  8 18  1  0
 10 19  1  0
  3 20  1  0
  9 20  1  0
M  END
> <Source_Id>
M_582
M_744

> <Synonyms>
Xanthosine
Xanthosine

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Xanthosine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(O)nc(O)nc23

> <MMDid>
494

> <Molecular_Formula>
C10H12N4O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.075686

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  4  8  1  1
  5  9  1  1
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
M_583
C00231

> <Synonyms>
D-Xylulose 5-phosphate
D-Xylulose 5-phosphate

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
D-Xylulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)[C@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
495

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  2  0
  2  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
M  END
> <Source_Id>
M_584
M_745

> <Synonyms>
D-Xylose
D-Xylose

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
D-Xylose

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)[C@H](O)C=O

> <MMDid>
496

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
M  END
> <Source_Id>
M_585
M_746
M_xylt_c

> <Synonyms>
Xylitol
Xylitol
Xylitol

> <Source>
Yeast_Jamboree
Yeast_Jamboree
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Xylitol

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)CO

> <MMDid>
497

> <Molecular_Formula>
C5H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.068475

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
M  END
> <Source_Id>
M_586
HMDB00751
C00310
M_xylu_DASH_L_c

> <Synonyms>
D-Xylulose
L-Threo-2-pentulose
D-Xylulose
L-Xylulose

> <Source>
Yeast_Jamboree
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Xylulose

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)C(=O)CO

> <MMDid>
498

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  2  0
 19  3  1  1
  8 19  1  0
 20  9  1  1
 17 20  1  0
 13 21  1  0
 17 21  1  0
 10 22  1  0
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 14 25  1  0
 22 25  2  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 28  1  1
M  END
> <Source_Id>
M_589
M_747

> <Synonyms>
zymosterol
zymosterol

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
zymosterol

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)[C@@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
499

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_652

> <Synonyms>
D-Galacturonate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
D-Galacturonate

> <Canonical_Smiles>
O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
500

> <Molecular_Formula>
C6H9O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.034281

$$$$

  SciTegic01210910582D

 74 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  9 19  2  0
  3 20  1  0
 10 20  1  0
 11 20  2  0
  4 21  1  0
 12 21  1  0
 13 21  1  0
  5 22  1  0
  6 23  1  0
 24 15  1  1
 25 16  1  1
 26 17  1  1
 27 18  1  1
 24 30  1  0
 25 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 34 35  1  0
 27 37  1  0
 33 37  1  0
 26 38  1  0
 32 38  1  0
 31 39  1  0
 36 39  1  0
 28 40  1  0
 29 41  1  0
 35 42  1  0
 36 43  1  0
 22 44  1  0
 28 44  1  1
 23 45  1  0
 29 45  1  1
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 22 50  2  0
 23 51  2  0
 30 52  1  1
 31 53  1  1
 32 54  1  1
 33 55  1  1
 34 56  1  1
 35 57  1  1
 36 58  1  1
 14 63  1  0
 24 64  1  0
 42 64  1  0
 25 65  1  0
 43 65  1  0
 26 66  1  0
 40 66  1  0
 27 67  1  0
 41 67  1  0
 37 68  1  1
 40 68  1  1
 38 69  1  1
 43 69  1  1
 39 70  1  1
 42 70  1  1
 41 71  1  1
 59 73  1  0
 60 73  2  0
 63 73  1  0
 72 73  1  0
 61 74  1  0
 62 74  2  0
 71 74  1  0
 72 74  1  0
M  END
> <Source_Id>
M_756

> <Synonyms>
alpha-D-mannosyl-beta-D-mannosyl-diacylchitobiosyldiphosphodolichol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
alpha-D-mannosyl-beta-D-mannosyl-diacylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@@H]2NC(=O)C)[C@@H](O)[C@@H]1NC(=
O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
501

> <Molecular_Formula>
C43H76N2O27P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1114.411077

$$$$

  SciTegic01210910582D

107113  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
  1 22  1  0
  2 22  1  0
  9 22  2  0
  3 23  1  0
 10 23  1  0
 11 23  2  0
  4 24  1  0
 12 24  1  0
 13 24  1  0
  5 25  1  0
  6 26  1  0
 27 15  1  1
 28 16  1  1
 29 17  1  1
 30 18  1  1
 31 19  1  1
 32 20  1  1
 33 21  1  1
 27 36  1  0
 28 37  1  0
 30 38  1  0
 29 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 36 43  1  0
 37 44  1  0
 38 45  1  0
 39 46  1  0
 43 47  1  0
 44 48  1  0
 32 50  1  0
 42 50  1  0
 31 51  1  0
 41 51  1  0
 40 52  1  0
 49 52  1  0
 45 53  1  0
 46 54  1  0
 34 55  1  0
 35 56  1  0
 47 57  1  0
 48 58  1  0
 49 59  1  0
 54 60  1  0
 53 61  1  0
 25 62  1  0
 34 62  1  1
 26 63  1  0
 35 63  1  1
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 25 70  2  0
 26 71  2  0
 36 72  1  1
 37 73  1  1
 38 74  1  1
 39 75  1  1
 40 76  1  1
 41 77  1  1
 42 78  1  1
 43 79  1  1
 44 80  1  1
 45 81  1  1
 46 82  1  1
 47 83  1  1
 48 84  1  1
 49 85  1  1
 21 90  1  0
 57 90  1  1
 14 91  1  0
 27 92  1  0
 57 92  1  0
 28 93  1  0
 58 93  1  0
 29 94  1  0
 60 94  1  0
 30 95  1  0
 61 95  1  0
 31 96  1  0
 55 96  1  0
 32 97  1  0
 56 97  1  0
 33 98  1  0
 59 98  1  0
 50 99  1  1
 55 99  1  1
 51100  1  1
 59100  1  1
 52101  1  1
 60101  1  1
 53102  1  1
 58102  1  1
 54103  1  1
 61103  1  1
 56104  1  1
 86106  1  0
 87106  2  0
 91106  1  0
105106  1  0
 88107  1  0
 89107  2  0
104107  1  0
105107  1  0
M  END
> <Source_Id>
M_757

> <Synonyms>
(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]5O[C@H]6O[C@@H]
(CO)[C@H](O)[C@@H](O)[C@H]6O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]7O)[C@H]3O)[C@@H](O)[C@@H]2NC(=O)C)[C@@H](O)[C@@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
502

> <Molecular_Formula>
C61H106N2O42P2

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
2

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1600.569552

$$$$

  SciTegic01210910582D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
  1 18  1  0
  2 18  1  0
  9 18  2  0
  3 19  1  0
 10 19  1  0
 11 19  2  0
  4 20  1  0
 12 20  1  0
 13 20  1  0
  5 21  1  0
  6 22  1  0
 23 15  1  1
 24 16  1  1
 25 17  1  1
 23 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 31 32  1  0
 25 33  1  0
 30 33  1  0
 24 34  1  0
 29 34  1  0
 26 35  1  0
 27 36  1  0
 32 37  1  0
 21 38  1  0
 26 38  1  1
 22 39  1  0
 27 39  1  1
 15 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  2  0
 22 44  2  0
 28 45  1  1
 29 46  1  1
 30 47  1  1
 31 48  1  1
 32 49  1  1
 14 54  1  0
 23 55  1  0
 37 55  1  0
 24 56  1  0
 35 56  1  0
 25 57  1  0
 36 57  1  0
 33 58  1  1
 35 58  1  1
 34 59  1  1
 37 59  1  1
 36 60  1  1
 50 62  1  0
 51 62  2  0
 54 62  1  0
 61 62  1  0
 52 63  1  0
 53 63  2  0
 60 63  1  0
 61 63  1  0
M  END
> <Source_Id>
M_758

> <Synonyms>
beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2NC(=O)C)[C@@H](O)[C@@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
503

> <Molecular_Formula>
C37H66N2O22P2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.358252

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
M_764

> <Synonyms>
(R)-2,3-Dihydroxy-3-methylbutanoate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(R)-2,3-Dihydroxy-3-methylbutanoate

> <Canonical_Smiles>
CC(C)(O)[C@H](O)C(=O)O

> <MMDid>
504

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  6  2  1  1
  3  6  1  0
  4  6  1  0
  4  7  1  1
  5  8  1  0
  5  9  2  0
  6 10  1  0
M  END
> <Source_Id>
M_765

> <Synonyms>
(R)-2,3-Dihydroxy-3-methylpentanoate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(R)-2,3-Dihydroxy-3-methylpentanoate

> <Canonical_Smiles>
CC[C@@](C)(O)[C@H](O)C(=O)O

> <MMDid>
505

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  1  1
M  END
> <Source_Id>
M_766
C06006
HMDB06900

> <Synonyms>
(S)-2-Aceto-2-hydroxybutanoate
(S)-2-Aceto-2-hydroxybutanoate
 (S)-2-Hydroxy-2-ethyl-3-oxobutanoate
(S)-2-Aceto-2-hydroxybutanoic acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-2-Aceto-2-hydroxybutanoate

> <Canonical_Smiles>
CC[C@](O)(C(=O)C)C(=O)O

> <MMDid>
506

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  1  9  1  0
  5  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  7 11  2  0
  6 12  2  0
  7 12  1  0
  6 13  1  0
  2 19  1  0
 14 21  1  0
 15 21  1  0
 16 21  2  0
 20 21  1  0
 17 22  1  0
 18 22  2  0
 19 22  1  0
 20 22  1  0
M  END
> <Source_Id>
M_767
C04807

> <Synonyms>
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate
2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine
 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate
 7,8-Dihydropterin pyrophosphate

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate

> <Canonical_Smiles>
Nc1nc(O)c2N=C(COP(=O)(O)OP(=O)(O)O)CNc2n1

> <MMDid>
507

> <Molecular_Formula>
C7H11N5O8P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.008289

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  1  9  1  0
  5  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  7 11  1  0
  6 12  2  0
  7 12  1  0
  2 13  1  0
  6 14  1  0
M  END
> <Source_Id>
M_768

> <Synonyms>
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine

> <Canonical_Smiles>
OCC1=NC2=C(NC1)NC(=N)N=C2O

> <MMDid>
508

> <Molecular_Formula>
C7H9N5O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.075625

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 24 25  1  0
  1 28  1  0
  2 28  1  0
 14 28  2  0
  3 29  1  0
 15 29  1  0
 16 29  2  0
  4 30  1  0
 17 30  1  0
 18 30  2  0
  5 31  1  0
 19 31  1  0
 20 31  2  0
  6 32  1  0
 21 32  1  0
 22 32  2  0
  7 33  1  0
 23 33  1  0
 24 33  2  0
 25 34  1  0
 26 34  2  0
 26 35  1  0
 27 35  1  0
 27 36  2  0
 34 37  1  0
 36 37  1  0
 35 38  2  0
 37 39  2  0
  8 40  1  0
 36 40  1  0
M  END
> <Source_Id>
M_771
C05803
HMDB06818

> <Synonyms>
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
2-Hexaprenyl-6-methoxy-1,4-benzoquinone

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hexaprenyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O

> <MMDid>
509

> <Molecular_Formula>
C37H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.407295

$$$$

  SciTegic01210910582D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 27 28  1  0
  1 29  1  0
  2 29  1  0
 15 29  2  0
  3 30  1  0
 16 30  1  0
 17 30  2  0
  4 31  1  0
 18 31  1  0
 19 31  2  0
  5 32  1  0
 20 32  1  0
 21 32  2  0
  6 33  1  0
 22 33  1  0
 23 33  2  0
  7 34  1  0
 24 34  1  0
 27 34  2  0
 25 35  1  0
 28 35  1  0
 26 36  2  0
 35 37  2  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 36 39  1  0
M  END
> <Source_Id>
M_772
C05802
HMDB06817

> <Synonyms>
2-Hexaprenyl-6-methoxyphenol
2-Hexaprenyl-6-methoxyphenol
2-Hexaprenyl-6-methoxyphenol

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hexaprenyl-6-methoxyphenol

> <Canonical_Smiles>
COc1cccc(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)c1O

> <MMDid>
510

> <Molecular_Formula>
C37H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.42803

$$$$

  SciTegic01210910582D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 25 26  1  0
  1 27  1  0
  2 27  1  0
 15 27  2  0
  3 28  1  0
 16 28  1  0
 17 28  2  0
  4 29  1  0
 18 29  1  0
 19 29  2  0
  5 30  1  0
 20 30  1  0
 21 30  2  0
  6 31  1  0
 22 31  1  0
 23 31  2  0
  7 32  1  0
 24 32  1  0
 25 32  2  0
  8 33  1  0
 26 34  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 38  1  0
 35 39  2  0
 36 40  1  0
 37 41  2  0
  9 42  1  0
 38 42  1  0
M  END
> <Source_Id>
M_773
HMDB06820

> <Synonyms>
2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Source>
Yeast_Jamboree
HMDB

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=C(O)C(=C(C)C(=O)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
511

> <Molecular_Formula>
C38H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.41786

$$$$

  SciTegic01210910582D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 25 26  1  0
  1 28  1  0
  2 28  1  0
 15 28  2  0
  3 29  1  0
 16 29  1  0
 17 29  2  0
  4 30  1  0
 18 30  1  0
 19 30  2  0
  5 31  1  0
 20 31  1  0
 21 31  2  0
  6 32  1  0
 22 32  1  0
 23 32  2  0
  7 33  1  0
 24 33  1  0
 25 33  2  0
  8 34  1  0
 26 35  1  0
 34 35  2  0
 27 36  1  0
 34 36  1  0
 27 37  2  0
 35 38  1  0
 37 38  1  0
 36 39  2  0
 38 40  2  0
  9 41  1  0
 37 41  1  0
M  END
> <Source_Id>
M_774
C05804
HMDB06819

> <Synonyms>
2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C(=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O)C

> <MMDid>
512

> <Molecular_Formula>
C38H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.422945

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  7  1  0
  3  7  1  0
  6  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
M  CHG  3   9  -1  11  -1  13  -1
M  END
> <Source_Id>
M_777

> <Synonyms>
2-Methylcitrate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
2-Methylcitrate

> <Canonical_Smiles>
CC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]

> <MMDid>
513

> <Molecular_Formula>
C7H7O7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
203.017533

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_782

> <Synonyms>
3-(4-Hydroxyphenyl)lactate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-(4-Hydroxyphenyl)lactate

> <Canonical_Smiles>
OC(Cc1ccc(O)cc1)C(=O)[O-]

> <MMDid>
514

> <Molecular_Formula>
C9H9O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
181.049536

$$$$

  SciTegic01210910582D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 24 25  1  0
  1 28  1  0
  2 28  1  0
 14 28  2  0
  3 29  1  0
 15 29  1  0
 16 29  2  0
  4 30  1  0
 17 30  1  0
 18 30  2  0
  5 31  1  0
 19 31  1  0
 20 31  2  0
  6 32  1  0
 21 32  1  0
 22 32  2  0
  7 33  1  0
 23 33  1  0
 24 33  2  0
 25 34  1  0
 26 34  2  0
 26 35  1  0
 27 35  2  0
 27 36  1  0
 34 37  1  0
 36 37  2  0
 35 38  1  0
 37 39  1  0
 38 40  2  0
 38 41  1  0
  8 42  1  0
 36 42  1  0
M  END
> <Source_Id>
M_787
C05313
HMDB00977

> <Synonyms>
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate

> <Canonical_Smiles>
COc1cc(cc(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)c1O)C(=O)O

> <MMDid>
515

> <Molecular_Formula>
C38H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.41786

$$$$

  SciTegic01210910582D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  1  0
  3 15  2  0
  4 15  1  0
  5 16  2  0
  6 16  1  0
 17 11  1  1
  7 18  1  0
 17 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
 15 27  1  0
  1 28  1  0
  2 28  1  0
 12 28  1  0
 22 28  1  0
 23 29  1  0
  9 30  1  0
 18 30  1  0
  8 31  1  0
 25 31  1  0
 13 32  2  0
 23 32  1  0
 13 33  1  0
 24 33  2  0
 14 34  2  0
 19 34  1  0
 14 35  1  0
 24 35  1  0
 26 35  1  1
 16 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  1
 25 40  2  0
 27 41  2  0
 11 49  1  0
 12 50  1  0
 17 51  1  0
 26 51  1  0
 21 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
 10 57  1  0
 27 57  1  0
M  END
> <Source_Id>
M_797

> <Synonyms>
4-hydroxybenoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
4-hydroxybenoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4

> <MMDid>
516

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  1
  2  7  2  0
  3  8  1  1
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
M_798

> <Synonyms>
L-4-Hydroxyglutamate semialdehyde

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
L-4-Hydroxyglutamate semialdehyde

> <Canonical_Smiles>
N[C@H](C[C@H](O)C=O)C(=O)O

> <MMDid>
517

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  1  7  2  0
  2  7  1  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
M_804
C00811
HMDB02035
DB04066

> <Synonyms>
trans-4-Hydroxycinnamate
4-Coumarate
 p-Coumaric acid
 trans-4-Hydroxycinnamate
 trans-p-Hydroxycinnamate
 4-Hydroxycinnamic acid
 4-Hydroxycinnamate
4-Hydroxycinnamic acid
Para-Coumaric Acid

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
DrugBank

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
trans-4-Hydroxycinnamate

> <Canonical_Smiles>
OC(=O)\C=C\c1ccc(O)cc1

> <MMDid>
518

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  6 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
M_810

> <Synonyms>
N-Acetyl-L-glutamyl 5-phosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Acetyl-L-glutamyl 5-phosphate

> <Canonical_Smiles>
CC(=N[C@H](CCC(=O)OP(=O)(O)O)C(=O)O)O

> <MMDid>
519

> <Molecular_Formula>
C7H12NO8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.030056

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  2  4  1  0
  1  5  1  0
  6  3  1  1
  6  7  1  0
  5  8  1  0
  6  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  2  0
  7 12  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_811

> <Synonyms>
N-Acetyl-L-glutamate 5-semialdehyde

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate 5-semialdehyde

> <Canonical_Smiles>
CC(=O)N[C@H](CCC=O)C(=O)[O-]

> <MMDid>
520

> <Molecular_Formula>
C7H10NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
172.060435

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  CHG  2   9  -1  11  -1
M  END
> <Source_Id>
M_812

> <Synonyms>
N-Acetyl-L-glutamate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate

> <Canonical_Smiles>
CC(=N[C@H](CCC(=O)[O-])C(=O)O)[O-]

> <MMDid>
521

> <Molecular_Formula>
C7H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
187.046976

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  6  3  1  1
  6  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
M_813

> <Synonyms>
N2-Acetyl-L-ornithine

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
N2-Acetyl-L-ornithine

> <Canonical_Smiles>
CC(=N[C@H](CCCN)C(=O)O)O

> <MMDid>
522

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  2  1  1
  3  5  1  0
  4  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
M_822
C06010
HMDB06855
C06010

> <Synonyms>
(S)-2-Acetolactate
(S)-2-Acetolactate
 (S)-2-Hydroxy-2-methyl-3-oxobutanoate
(S)-2-Acetolactate
(S)-2-Acetolactate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-2-Acetolactate

> <Canonical_Smiles>
CC(=O)[C@](C)(O)C(=O)O

> <MMDid>
523

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
  6 14  1  0
  7 14  1  0
M  END
> <Source_Id>
M_823

> <Synonyms>
S-aminomethyldihydrolipoamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
S-aminomethyldihydrolipoamide

> <Canonical_Smiles>
NCSCCC(S)CCCCC(=N)O

> <MMDid>
524

> <Molecular_Formula>
C9H20N2OS2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.101705

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  END
> <Source_Id>
M_834
C04002

> <Synonyms>
But-1-ene-1,2,4-tricarboxylate
(Z)-But-1-ene-1,2,4-tricarboxylate
 Homo-cis-aconitate
 cis-Homoaconitate
 (Z)-1,2,4-But-1-enetricarboxylic acid

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
But-1-ene-1,2,4-tricarboxylate

> <Canonical_Smiles>
OC(=O)CC\C(=C\C(=O)O)\C(=O)O

> <MMDid>
525

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910582D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  9 10  1  0
 11 12  1  0
  3 17  2  0
  4 17  1  0
  5 17  1  0
  6 18  2  0
  7 18  1  0
 19 13  1  1
  9 20  1  0
  8 21  1  0
 19 24  1  0
 23 24  1  0
 22 26  2  0
 22 27  1  0
 25 28  1  0
 23 29  1  0
  1 30  1  0
  2 30  1  0
 14 30  1  0
 25 30  1  0
 26 31  1  0
 11 32  1  0
 20 32  1  0
 10 33  1  0
 28 33  1  0
 15 34  2  0
 26 34  1  0
 15 35  1  0
 27 35  2  0
 16 36  2  0
 22 36  1  0
 16 37  1  0
 27 37  1  0
 29 37  1  1
 18 38  1  0
 20 39  2  0
 21 40  2  0
 23 41  1  1
 25 42  1  1
 28 43  2  0
 13 51  1  0
 14 52  1  0
 19 53  1  0
 29 53  1  0
 24 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 12 59  1  0
 21 59  1  0
M  END
> <Source_Id>
M_839

> <Synonyms>
p-coumaroyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
p-coumaroyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)cc4

> <MMDid>
526

> <Molecular_Formula>
C30H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.151995

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  7 12  1  0
M  END
> <Source_Id>
M_846
C00579
M_dhlam_m

> <Synonyms>
Dihydrolipoamide
Dihydrolipoamide
Dihydrolipoamide

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dihydrolipoamide

> <Canonical_Smiles>
OC(=N)CCCCC(S)CCS

> <MMDid>
527

> <Molecular_Formula>
C8H17NOS2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.075156

$$$$

  SciTegic01210910582D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  1  0
 24 33  1  0
 27 33  1  0
 25 34  1  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  2  0
 27 43  2  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  END
> <Source_Id>
M_856
M_1168

> <Synonyms>
Flavin adenine dinucleotide reduced
Flavin adenine dinucleotide reduced

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
Flavin adenine dinucleotide reduced

> <Canonical_Smiles>
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
528

> <Molecular_Formula>
C27H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.17279

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  7  1  0
  3  7  1  0
  6  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
M  CHG  3   9  -1  11  -1  13  -1
M  END
> <Source_Id>
M_879
M_1019

> <Synonyms>
2-Hydroxybutane-1,2,4-tricarboxylate
2-Hydroxybutane-1,2,4-tricarboxylate

> <Source>
Yeast_Jamboree
Yeast_Jamboree

> <Origin>
Yeast_Metabolite
Yeast_Metabolite

> <PreferredName>
2-Hydroxybutane-1,2,4-tricarboxylate

> <Canonical_Smiles>
OC(CCC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
529

> <Molecular_Formula>
C7H7O7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
203.017533

$$$$

  SciTegic01210910582D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  1  9  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 19 21  1  0
 20 22  1  0
  2 28  1  0
  3 28  1  0
 13 28  2  0
  4 29  1  0
 14 29  1  0
 15 29  2  0
  5 30  1  0
 16 30  1  0
 17 30  2  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 31 34  2  0
 19 35  1  0
 32 35  2  0
 20 36  1  0
 27 37  1  0
 36 37  1  0
 23 38  2  0
 32 38  1  0
 25 39  2  0
 31 39  1  0
 24 40  2  0
 33 40  1  0
 23 41  1  0
 34 41  1  0
 26 42  2  0
 35 42  1  0
 26 43  1  0
 36 43  2  0
 24 44  1  0
 37 44  2  0
 25 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 33 49  2  0
 45 49  1  0
 46 49  1  0
 39 50  1  0
 41 50  2  0
 38 51  1  0
 42 51  1  0
 40 52  1  0
 45 52  2  0
 43 53  1  0
 44 53  1  0
 27 54  2  0
 46 55  1  0
 47 56  1  0
 47 57  2  0
 48 58  1  0
 48 59  2  0
M  CHG  2  51  -1  53  -1
M  END
> <Source_Id>
M_882

> <Synonyms>
Heme A

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Heme A

> <Canonical_Smiles>
[Fe+4].CC(=CCC\C(=C\CC\C(=C\CCC(O)C1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C)c5C=C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
530

> <Molecular_Formula>
C49H56FeN4O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
850.3606988

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  5  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
M  CHG  3   9  -1  12  -1  14  -1
M  END
> <Source_Id>
M_885

> <Synonyms>
Homoisocitrate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Homoisocitrate

> <Canonical_Smiles>
OC(C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]

> <MMDid>
531

> <Molecular_Formula>
C7H7O7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
203.017533

$$$$

  SciTegic01210910582D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  2  0
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  6 28  1  0
 15 28  1  0
  5 29  1  0
 23 29  1  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 15 34  2  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  2  0
 25 39  1  0
 25 40  2  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 24 50  1  0
 19 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  7 56  1  0
 16 56  1  0
M  END
> <Source_Id>
M_899

> <Synonyms>
Itaconyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Itaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O

> <MMDid>
532

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
M_900
C00490
M_itacon_m

> <Synonyms>
Itaconate
Itaconate
Itaconate

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Itaconate

> <Canonical_Smiles>
[O-]C(=O)CC(=C)C(=O)[O-]

> <MMDid>
533

> <Molecular_Formula>
C5H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
128.009862

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  1  0
M  END
> <Source_Id>
M_907
C00248
M_lpam_m
D00048

> <Synonyms>
Lipoamide
Lipoamide
Lipoamide
Thioctic acid amide (JAN)
 Lipoamide

> <Source>
Yeast_Jamboree
Edinburgh_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Yeast_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Lipoamide

> <Canonical_Smiles>
OC(=N)CCCCC1CCSS1

> <MMDid>
534

> <Molecular_Formula>
C8H15NOS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.059506

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  2  1  1
  2  4  1  0
  3  5  1  0
  7  1  1  1
  3  7  1  0
  6  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
M  END
> <Source_Id>
M_917

> <Synonyms>
methylisocitrate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
methylisocitrate

> <Canonical_Smiles>
C[C@@](O)([C@@H](CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
535

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
M  END
> <Source_Id>
M_937
C05533

> <Synonyms>
Oxaloglutarate
Oxaloglutarate

> <Source>
Yeast_Jamboree
KEGG_Compound

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oxaloglutarate

> <Canonical_Smiles>
OC(=O)CCC(C(=O)O)C(=O)C(=O)O

> <MMDid>
536

> <Molecular_Formula>
C7H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.027005

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  2
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  1  0
 33 40  2  0
 34 41  1  0
 34 42  2  0
M  CHG  3  35  -1  36  -1  43   2
M  END
> <Source_Id>
M_946
C00032

> <Synonyms>
Protoheme
Heme

> <Source>
Yeast_Jamboree
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Human_Metabolite

> <PreferredName>
Protoheme

> <Canonical_Smiles>
[Fe+2].CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)O

> <MMDid>
537

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.1819708

$$$$

  SciTegic01210910582D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  4 15  1  0
 13 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
  3 24  1  0
 10 24  1  0
 19 24  1  0
 20 25  1  0
  7 26  1  0
 14 26  1  0
  6 27  1  0
 22 27  1  0
 11 28  2  0
 20 28  1  0
 11 29  1  0
 21 29  2  0
 12 30  2  0
 16 30  1  0
 12 31  1  0
 21 31  1  0
 23 31  1  1
 14 32  2  0
 15 33  2  0
 17 34  1  1
 19 35  1  1
 22 36  2  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 23 46  1  0
 18 47  1  1
 37 49  1  0
 38 49  1  0
 39 49  2  0
 47 49  1  0
 40 50  1  0
 41 50  2  0
 44 50  1  0
 48 50  1  0
 42 51  1  0
 43 51  2  0
 45 51  1  0
 48 51  1  0
  8 52  1  0
 15 52  1  0
M  END
> <Source_Id>
M_949

> <Synonyms>
Propanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Propanoyl-CoA

> <Canonical_Smiles>
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
538

> <Molecular_Formula>
C24H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.14143

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  2  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  1  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  1  0
 15 28  1  0
 20 28  2  0
 14 29  2  0
 21 29  1  0
 15 30  2  0
 22 30  1  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  2  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  2  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  1  0
 33 39  1  0
 33 40  2  0
 34 41  1  0
 34 42  2  0
M  END
> <Source_Id>
M_951

> <Synonyms>
Protoporphyrin

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Protoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C=C)C)c(C)c4C=C)c(C)c3CCC(=O)O

> <MMDid>
539

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
  1 12  1  0
  2 12  1  0
  8 12  2  0
  3 13  1  0
  9 13  1  0
 10 13  2  0
  4 14  1  0
 11 15  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
 16 20  2  0
 17 21  2  0
  5 22  1  0
 18 22  1  0
  6 23  1  0
 19 23  1  0
M  END
> <Source_Id>
M_956
C00399
HMDB06709

> <Synonyms>
Ubiquinone-6
Ubiquinone
 Coenzyme Q
 CoQ
 Q
Ubiquinone Q2

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ubiquinone-6

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CCC=C(C)C

> <MMDid>
540

> <Molecular_Formula>
C19H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.18311

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
  1 12  1  0
  2 12  1  0
  8 12  2  0
  3 13  1  0
  9 13  1  0
 10 13  2  0
  4 14  1  0
 11 15  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 16 20  1  0
 17 21  1  0
  5 22  1  0
 18 22  1  0
  6 23  1  0
 19 23  1  0
M  END
> <Source_Id>
M_957
C00390
HMDB01304

> <Synonyms>
Ubiquinol-6
Ubiquinol
 QH2
 CoQH2
QH2

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ubiquinol-6

> <Canonical_Smiles>
COc1c(O)c(C)c(C\C=C(/C)\CCC=C(C)C)c(O)c1OC

> <MMDid>
541

> <Molecular_Formula>
C19H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.19876

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  9  3  1  1
  7  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
  8 18  1  0
  9 19  1  0
 12 19  1  0
M  END
> <Source_Id>
M_961

> <Synonyms>
S-Succinyldihydrolipoamide

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
S-Succinyldihydrolipoamide

> <Canonical_Smiles>
OC(=N)CCCC[C@@H](CCS)SC(=O)CCC(=O)O

> <MMDid>
542

> <Molecular_Formula>
C12H21NO4S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.091201

$$$$

  SciTegic01210910582D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  3 15  1  0
  4 16  1  0
 13 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  1 25  1  0
  2 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  7 27  1  0
 14 27  1  0
  6 28  1  0
 23 28  1  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 14 33  2  0
 15 34  1  0
 15 35  2  0
 16 36  2  0
 18 37  1  1
 20 38  1  1
 23 39  2  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 16 55  1  0
M  END
> <Source_Id>
M_964

> <Synonyms>
Succinyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

> <MMDid>
543

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  1
  9 25  1  0
 10 25  1  0
 11 25  2  0
 21 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  2  0
 22 26  1  0
 15 27  1  0
 16 27  1  0
 17 27  2  0
 23 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 24 28  1  0
M  END
> <Source_Id>
M_1022

> <Synonyms>
1D-myo-Inositol 1,3,4,5-tetrakisphosphate

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,5-tetrakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
544

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  1
  9 25  1  0
 10 25  1  0
 11 25  2  0
 21 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  2  0
 22 26  1  0
 15 27  1  0
 16 27  1  0
 17 27  2  0
 23 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 24 28  1  0
M  END
> <Source_Id>
M_1023
C04520
HMDB03848
C11555

> <Synonyms>
1D-myo-Inositol 1,4,5,6-tetrakisphosphate
1D-myo-Inositol 3,4,5,6-tetrakisphosphate
 D-myo-Inositol 3,4,5,6-tetrakisphosphate
 Inositol 3,4,5,6-tetrakisphosphate
D-myo-Inositol 3,4,5,6-tetrakisphosphate
1D-myo-Inositol 1,4,5,6-tetrakisphosphate

> <Source>
Yeast_Jamboree
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Yeast_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4,5,6-tetrakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
545

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 14  1  0
  2 14  1  0
  7 14  2  0
  3 15  1  0
  8 15  1  0
  9 15  2  0
  4 16  1  0
 10 16  1  0
 11 16  1  0
 17 13  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 18 23  1  1
 19 24  1  1
 20 25  1  1
 12 28  1  0
 17 29  1  0
 21 29  1  0
 21 30  1  1
 26 31  1  0
 27 31  2  0
 28 31  1  0
 30 31  1  0
M  END
> <Source_Id>
M_1043

> <Synonyms>
Dolichyl phosphate D-mannose

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Dolichyl phosphate D-mannose

> <Canonical_Smiles>
CC(CCOP(=O)(O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
546

> <Molecular_Formula>
C21H39O9P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.233172

$$$$

  SciTegic01210910582D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
  9 19  1  0
 14 19  1  0
 20 15  1  1
 10 21  1  0
 14 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 16 31  1  0
 26 31  1  0
 27 32  1  0
 12 33  1  0
 21 33  1  0
 11 34  1  0
 29 34  1  0
 17 35  2  0
 27 35  1  0
 17 36  1  0
 28 36  2  0
 18 37  2  0
 23 37  1  0
 18 38  1  0
 28 38  1  0
 30 38  1  1
 19 39  1  1
 21 40  2  0
 22 41  2  0
 24 42  1  1
 26 43  1  1
 29 44  2  0
 15 52  1  0
 16 53  1  0
 20 54  1  0
 30 54  1  0
 25 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 13 60  1  0
 22 60  1  0
M  END
> <Source_Id>
M_1087

> <Synonyms>
(S)-3-Hydroxydecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-3-Hydroxydecanoyl-CoA

> <Canonical_Smiles>
CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
547

> <Molecular_Formula>
C31H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.245895

$$$$

  SciTegic01210910582D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  1  0
 13 36  1  0
 31 36  1  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  2  0
 24 43  2  0
 26 44  1  1
 28 45  1  1
 31 46  2  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
M_1088

> <Synonyms>
(S)-3-Hydroxydodecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-3-Hydroxydodecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
548

> <Molecular_Formula>
C33H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
965.277195

$$$$

  SciTegic01210910582D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  1  0
 17 40  1  0
 35 40  1  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  2  0
 28 47  2  0
 30 48  1  1
 32 49  1  1
 35 50  2  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
M_1089

> <Synonyms>
(S)-3-Hydroxyhexadecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-3-Hydroxyhexadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
549

> <Molecular_Formula>
C37H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.339795

$$$$

  SciTegic01210910582D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 23 28  1  0
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  1  0
 19 42  1  0
 37 42  1  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  0
 27 47  1  0
 29 48  2  0
 30 49  2  0
 32 50  1  0
 34 51  1  0
 37 52  2  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  0
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
M_1090

> <Synonyms>
(S)-3-Hydroxyoctadecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-3-Hydroxyoctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
550

> <Molecular_Formula>
C39H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1049.371095

$$$$

  SciTegic01210910582D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  1  0
 15 38  1  0
 33 38  1  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  2  0
 26 45  2  0
 28 46  1  1
 30 47  1  1
 33 48  2  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
M_1091

> <Synonyms>
(S)-3-Hydroxytetradecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
(S)-3-Hydroxytetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
551

> <Molecular_Formula>
C35H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.308495

$$$$

  SciTegic01210910582D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
  9 19  1  0
 14 19  1  0
 20 15  1  1
 10 21  1  0
 14 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 16 31  1  0
 26 31  1  0
 27 32  1  0
 12 33  1  0
 21 33  1  0
 11 34  1  0
 29 34  1  0
 17 35  2  0
 27 35  1  0
 17 36  1  0
 28 36  2  0
 18 37  2  0
 23 37  1  0
 18 38  1  0
 28 38  1  0
 30 38  1  1
 19 39  2  0
 21 40  2  0
 22 41  2  0
 24 42  1  1
 26 43  1  1
 29 44  2  0
 15 52  1  0
 16 53  1  0
 20 54  1  0
 30 54  1  0
 25 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 13 60  1  0
 22 60  1  0
M  END
> <Source_Id>
M_1093

> <Synonyms>
3-Oxodecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Oxodecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
552

> <Molecular_Formula>
C31H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.230245

$$$$

  SciTegic01210910582D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  1  0
 13 36  1  0
 31 36  1  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  2  0
 24 43  2  0
 26 44  1  1
 28 45  1  1
 31 46  2  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
M_1094

> <Synonyms>
3-Oxododecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Oxododecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
553

> <Molecular_Formula>
C33H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.261545

$$$$

  SciTegic01210910582D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  1  0
 17 40  1  0
 35 40  1  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  2  0
 28 47  2  0
 30 48  1  1
 32 49  1  1
 35 50  2  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
M_1095

> <Synonyms>
3-Oxohexadecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Oxohexadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
554

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210910582D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  1
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  2  48  -1  52  -1
M  END
> <Source_Id>
M_1096

> <Synonyms>
3-Oxooctadecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Oxooctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
555

> <Molecular_Formula>
C39H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1045.338697

$$$$

  SciTegic01210910582D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  1  0
 15 38  1  0
 33 38  1  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  2  0
 26 45  2  0
 28 46  1  1
 30 47  1  1
 33 48  2  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
M_1098

> <Synonyms>
3-Oxotetradecanoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
3-Oxotetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
556

> <Molecular_Formula>
C35H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.292845

$$$$

  SciTegic01210910582D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  1  0
 13 34  1  0
 29 34  1  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  2  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  2  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
M_1113

> <Synonyms>
trans-Dec-2-enoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
trans-Dec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
557

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910582D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  1  0
 15 36  1  0
 31 36  1  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  2  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  2  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
M_1116

> <Synonyms>
trans-Dodec-2-enoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
trans-Dodec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
558

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910582D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  1  0
 19 40  1  0
 35 40  1  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  2  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  2  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
M_1129

> <Synonyms>
trans-Hexadec-2-enoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
trans-Hexadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
559

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210910582D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  1  0
 17 38  1  0
 33 38  1  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  2  0
 26 44  2  0
 28 45  1  1
 30 46  1  1
 33 47  2  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
M_1156

> <Synonyms>
trans-Tetradec-2-enoyl-CoA

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
trans-Tetradec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
560

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910582D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  2 13  1  0
  3 13  1  0
  4 14  1  0
  5 14  1  0
  9 15  1  0
 11 15  1  0
  6 16  2  0
 12 17  1  0
 11 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 16 25  1  0
 22 25  1  0
 17 26  1  0
 23 26  1  0
 18 27  1  0
 19 27  1  0
 20 28  1  0
 21 28  1  0
 18 29  2  0
 21 30  2  0
 22 31  2  0
 23 32  2  0
 24 33  2  0
 15 34  1  0
 24 34  1  0
 10 35  1  0
 12 36  1  0
 35 36  1  0
M  END
> <Source_Id>
M_1166

> <Synonyms>
Ferricytochrome c

> <Source>
Yeast_Jamboree

> <Origin>
Yeast_Metabolite

> <PreferredName>
Ferricytochrome c

> <Canonical_Smiles>
CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(NC1=O)C(C)C

> <MMDid>
561

> <Molecular_Formula>
C24H36N4O6S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.207628

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  1 12  1  0
  6 12  1  0
M  END
> <Source_Id>
M_1167
DB02561

> <Synonyms>
Ferrocytochrome c
Beta-D-Fructopyranose

> <Source>
Yeast_Jamboree
DrugBank

> <Origin>
Yeast_Metabolite
Drug

> <PreferredName>
Ferrocytochrome c

> <Canonical_Smiles>
OCC1(O)OCC(O)C(O)C1O

> <MMDid>
562

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   29.4250  -14.6015    0.0000 N   0  0
   30.4825  -15.3378    0.0000 C   0  0
   28.1393  -15.0165    0.0000 C   0  0  2  0  0  0
   29.9040  -13.2050    0.0000 C   0  0
   31.7155  -14.4321    0.0000 C   0  0
   30.6227  -16.7578    0.0000 N   0  0
   26.9999  -14.1633    0.0000 O   0  0
   27.7071  -16.2669    0.0000 C   0  0  1  0  0  0
   31.3532  -13.2108    0.0000 N   0  0
   32.9718  -14.9814    0.0000 C   0  0
   31.9434  -17.3478    0.0000 C   0  0
   25.8897  -14.9580    0.0000 C   0  0  1  0  0  0
   26.3221  -16.2669    0.0000 C   0  0  1  0  0  0
   28.5133  -17.4063    0.0000 O   0  0
   33.1353  -16.4655    0.0000 N   0  0
   34.0819  -14.1575    0.0000 N   0  0
   24.5691  -14.5315    0.0000 C   0  0
   25.8780  -17.5874    0.0000 O   0  0
   23.5349  -15.4664    0.0000 O   0  0
   22.1325  -15.4664    0.0000 P   0  0
   20.7361  -15.4664    0.0000 O   0  0
   22.1268  -16.8629    0.0000 O   0  0
   22.1268  -14.0698    0.0000 O   0  0
   19.3394  -15.4605    0.0000 P   0  0
   17.9430  -15.4605    0.0000 O   0  0
   19.3337  -16.8571    0.0000 O   0  0
   19.3337  -14.0581    0.0000 O   0  0
   16.5406  -15.4547    0.0000 P   0  0
   16.5348  -16.8512    0.0000 O   0  0
   15.1441  -15.4430    0.0000 O   0  0
   16.5348  -14.0523    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00002
HMDB00538
DB00171

> <Synonyms>
ATP
 Adenosine 5'-triphosphate
Adenosine triphosphate
Adenosine triphosphate

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
563

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   25.0600  -20.1600    0.0000 C   0  0  2  0  0  0
   26.4600  -20.1600    0.0000 C   0  0  1  0  0  0
   26.8800  -18.9000    0.0000 C   0  0  2  0  0  0
   25.7600  -18.0600    0.0000 O   0  0
   24.6400  -18.9000    0.0000 C   0  0  1  0  0  0
   24.2900  -21.2800    0.0000 O   0  0
   27.2300  -21.2800    0.0000 O   0  0
   28.1400  -18.4800    0.0000 C   0  0
   23.3800  -16.8700    0.0000 N   0  3
   29.4700  -18.4800    0.0000 O   0  0
   30.8700  -18.4800    0.0000 P   0  0
   32.2000  -18.4800    0.0000 O   0  0
   33.5300  -18.4800    0.0000 P   0  0
   34.8600  -18.4800    0.0000 O   0  0
   30.8700  -17.1500    0.0000 O   0  0
   33.5300  -17.1500    0.0000 O   0  0
   30.8700  -19.8100    0.0000 O   0  0
   33.5300  -19.8100    0.0000 O   0  0
   24.5700  -16.1700    0.0000 C   0  0
   24.5700  -14.8400    0.0000 C   0  0
   23.3800  -14.1400    0.0000 C   0  0
   22.1900  -14.8400    0.0000 C   0  0
   22.1900  -16.1700    0.0000 C   0  0
   25.6900  -14.1400    0.0000 C   0  0
   26.8800  -14.8400    0.0000 N   0  0
   25.6900  -12.8100    0.0000 O   0  0
   37.6600  -19.1100    0.0000 C   0  0  2  0  0  0
   38.0800  -20.3700    0.0000 C   0  0  2  0  0  0
   39.4800  -20.3700    0.0000 C   0  0  2  0  0  0
   39.8300  -19.1100    0.0000 C   0  0  1  0  0  0
   38.7800  -18.2700    0.0000 O   0  0
   36.2600  -18.4800    0.0000 C   0  0
   41.0900  -17.0800    0.0000 N   0  0
   37.3100  -21.4900    0.0000 O   0  0
   40.2500  -21.4200    0.0000 O   0  0
   41.9300  -15.9600    0.0000 C   0  0
   41.1600  -14.8400    0.0000 N   0  0
   39.8300  -15.2600    0.0000 C   0  0
   39.8300  -16.5900    0.0000 C   0  0
   38.7100  -14.5600    0.0000 C   0  0
   37.4500  -15.2600    0.0000 N   0  0
   37.4500  -16.5900    0.0000 C   0  0
   38.6400  -17.2900    0.0000 N   0  0
   38.7100  -13.2300    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  1
  2  7  1  1
  3  8  1  6
  5  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 13 16  2  0
 11 17  1  0
 13 18  1  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 31  1  0
 27 32  1  1
 14 32  1  0
 30 33  1  1
 28 34  1  6
 29 35  1  6
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 33 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 39 43  2  0
 40 44  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C00003
HMDB00902

> <Synonyms>
NAD+
 NAD
 Nicotinamide adenine dinucleotide
 DPN
 Diphosphopyridine nucleotide
 Nadide
NAD

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
NAD+

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
564

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
664.117501

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   31.4354  -15.6994    0.0000 N   0  0
   30.1607  -15.2991    0.0000 C   0  0
   30.7466  -17.9407    0.0000 C   0  0  2  0  0  0
   32.2050  -14.6094    0.0000 C   0  0
   30.1484  -13.9630    0.0000 C   0  0
   28.9907  -15.9827    0.0000 N   0  0
   29.6384  -17.1404    0.0000 O   0  0
   30.3403  -19.1970    0.0000 C   0  0  1  0  0  0
   31.4170  -13.5442    0.0000 N   0  0
   28.9783  -13.2855    0.0000 C   0  0
   27.8146  -15.3300    0.0000 C   0  0
   28.5546  -17.9161    0.0000 C   0  0  1  0  0  0
   28.9794  -19.1970    0.0000 C   0  0  1  0  0  0
   31.1346  -20.2808    0.0000 O   0  0
   27.8085  -13.9691    0.0000 N   0  0
   28.9723  -11.9494    0.0000 N   0  0
   27.2922  -17.5222    0.0000 C   0  0
   28.2098  -20.2808    0.0000 O   0  0
   26.2145  -17.4729    0.0000 O   0  0
   24.7675  -17.4666    0.0000 P   0  0
   22.9571  -17.4729    0.0000 O   0  0
   24.7675  -19.0308    0.0000 O   0  0
   24.7675  -15.9703    0.0000 O   0  0
   21.2821  -17.4666    0.0000 P   0  0
   19.8412  -17.4789    0.0000 O   0  0
   21.2884  -18.9631    0.0000 O   0  0
   21.2821  -15.9641    0.0000 O   0  0
   18.5135  -17.5306    0.0000 C   0  0
   17.2635  -17.9677    0.0000 C   0  0  1  0  0  0
   16.1488  -17.2288    0.0000 O   0  0
   16.9124  -19.3347    0.0000 C   0  0  2  0  0  0
   15.0713  -18.0663    0.0000 C   0  0  2  0  0  0
   15.5270  -19.3656    0.0000 C   0  0  2  0  0  0
   17.7069  -20.3899    0.0000 O   0  0
   13.7473  -16.7730    0.0000 N   0  0
   14.7695  -20.4185    0.0000 O   0  0
   14.7757  -16.0157    0.0000 C   0  0
   12.4666  -16.0711    0.0000 C   0  0
   14.7818  -14.6671    0.0000 C   0  0
   12.4480  -14.8087    0.0000 C   0  0
   13.5811  -14.0698    0.0000 C   0  0
   15.8965  -13.9282    0.0000 C   0  0
   15.8965  -12.7397    0.0000 N   0  0
   17.0972  -14.5317    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  1  0
 37 39  2  0
 38 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 41  1  0
M  END
> <Source_Id>
C00004
DB00157

> <Synonyms>
NADH
 DPNH
NADH

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
NADH

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
565

> <Molecular_Formula>
C21H29N7O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.124777

$$$$

  SciTegic01210910582D

 48 52  0  0  1  0            999 V2000
    4.1207   -0.4448    0.0000 C   0  0  1  0  0  0
    4.3138    0.8103    0.0000 N   0  0
    3.8966   -1.1448    0.0000 C   0  0  1  0  0  0
    3.5034    0.0034    0.0000 O   0  0
    3.5966    1.0345    0.0000 C   0  0
    4.7448    1.4207    0.0000 C   0  0
    3.1345   -1.1448    0.0000 C   0  0  1  0  0  0
    4.3379   -1.7517    0.0000 O   0  0
    2.8966   -0.4310    0.0000 C   0  0  1  0  0  0
    3.5931    1.7862    0.0000 C   0  0
    2.9448    0.6517    0.0000 N   0  0
    4.3035    2.0172    0.0000 N   0  0
    2.7034   -1.7552    0.0000 O   0  0
    4.3345   -2.7793    0.0000 P   0  0
    2.1897   -0.2103    0.0000 C   0  0
    2.9345    2.1621    0.0000 C   0  0
    2.2828    1.0172    0.0000 C   0  0
    4.3414   -3.6793    0.0000 O   0  0
    5.1069   -2.7828    0.0000 O   0  0
    3.5862   -2.7793    0.0000 O   0  0
    1.5828   -0.1828    0.0000 O   0  0
    2.2828    1.7793    0.0000 N   0  0
    2.9310    2.9138    0.0000 N   0  0
    0.7724   -0.1793    0.0000 P   0  0
   -0.2379   -0.1793    0.0000 O   0  0
    0.7724   -1.0552    0.0000 O   0  0
    0.7759    0.6621    0.0000 O   0  0
   -1.1759   -0.1793    0.0000 P   0  0
   -1.9862   -0.1828    0.0000 O   0  0
   -1.1724   -1.0172    0.0000 O   0  0
   -1.1759    0.6621    0.0000 O   0  0
   -2.7655   -0.1759    0.0000 C   0  0
   -3.4690   -0.4207    0.0000 C   0  0  1  0  0  0
   -4.0897   -0.0069    0.0000 O   0  0
   -3.6621   -1.1862    0.0000 C   0  0  2  0  0  0
   -4.6931   -0.4759    0.0000 C   0  0  2  0  0  0
   -4.4414   -1.2000    0.0000 C   0  0  2  0  0  0
   -3.2207   -1.7379    0.0000 O   0  0
   -5.4379    0.2483    0.0000 N   0  0
   -4.8621   -1.7897    0.0000 O   0  0
   -4.8621    0.6724    0.0000 C   0  0
   -6.1552    0.6414    0.0000 C   0  0
   -4.8586    1.4276    0.0000 C   0  0
   -6.1621    1.3483    0.0000 C   0  0
   -5.5276    1.7655    0.0000 C   0  0
   -4.2310    1.8414    0.0000 C   0  0
   -4.2345    2.5069    0.0000 N   0  0
   -3.5621    1.5035    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  6
 37 40  1  1
 39 41  1  0
 39 42  1  0
 41 43  2  0
 42 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 45  1  0
M  END
> <Source_Id>
C00005

> <Synonyms>
NADPH
 TPNH

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NADPH

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
566

> <Molecular_Formula>
C21H30N7O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.091109

$$$$

  SciTegic01210910582D

 48 52  0  0  1  0            999 V2000
    4.2586   -0.3690    0.0000 C   0  0  1  0  0  0
    4.4552    0.9310    0.0000 N   0  0
    4.0241   -1.0931    0.0000 C   0  0  1  0  0  0
    3.6138    0.0966    0.0000 O   0  0
    3.7138    1.1655    0.0000 C   0  0
    4.9034    1.5621    0.0000 C   0  0
    3.2345   -1.0931    0.0000 C   0  0  1  0  0  0
    4.4828   -1.7207    0.0000 O   0  0
    2.9862   -0.3552    0.0000 C   0  0  1  0  0  0
    3.7103    1.9448    0.0000 C   0  0
    3.0345    0.7690    0.0000 N   0  0
    4.4448    2.1828    0.0000 N   0  0
    2.7862   -1.7310    0.0000 O   0  0
    4.4793   -2.7931    0.0000 P   0  0
    2.2552   -0.1276    0.0000 C   0  0
    3.0241    2.3345    0.0000 C   0  0
    2.3517    1.1483    0.0000 C   0  0
    4.4862   -3.7207    0.0000 O   0  0
    5.2759   -2.7966    0.0000 O   0  0
    3.7034   -2.7931    0.0000 O   0  0
    1.6241   -0.1000    0.0000 O   0  0
    2.3517    1.9379    0.0000 N   0  0
    3.0207    3.1138    0.0000 N   0  0
    0.7828   -0.0966    0.0000 P   0  0
   -0.2621   -0.0966    0.0000 O   0  0
    0.7828   -1.0000    0.0000 O   0  0
    0.7862    0.7793    0.0000 O   0  0
   -1.2345   -0.0966    0.0000 P   0  0
   -2.0759   -0.1000    0.0000 O   0  0
   -1.2310   -0.9621    0.0000 O   0  0
   -1.2345    0.7793    0.0000 O   0  0
   -2.8828   -0.0931    0.0000 C   0  0
   -3.6103   -0.3448    0.0000 C   0  0  1  0  0  0
   -4.2586    0.0862    0.0000 O   0  0
   -3.8138   -1.1414    0.0000 C   0  0  2  0  0  0
   -4.8828   -0.4000    0.0000 C   0  0  2  0  0  0
   -4.6207   -1.1552    0.0000 C   0  0  2  0  0  0
   -3.3552   -1.7069    0.0000 O   0  0
   -5.6724   -0.1655    0.0000 N   0  3
   -5.0552   -1.7655    0.0000 O   0  0
   -4.9586    0.2483    0.0000 C   0  0
   -6.3897    0.2483    0.0000 C   0  0
   -4.9586    1.0724    0.0000 C   0  0
   -6.3897    1.0724    0.0000 C   0  0
   -5.6724    1.4828    0.0000 C   0  0
   -4.2448    1.4828    0.0000 C   0  0
   -3.5310    1.0690    0.0000 N   0  0
   -4.2448    2.3103    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  6
 37 40  1  1
 39 41  1  0
 39 42  2  0
 41 43  2  0
 42 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 45  2  0
M  CHG  1  39   1
M  END
> <Source_Id>
C00006
HMDB00217

> <Synonyms>
NADP+
 NADP
 Nicotinamide adenine dinucleotide phosphate
 beta-Nicotinamide adenine dinucleotide phosphate
 TPN
 Triphosphopyridine nucleotide
NADP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
NADP+

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
567

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
744.083833

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    1.7138    0.4759    0.0000 N   0  0
    2.3448    0.0379    0.0000 C   0  0
    0.9517    0.2276    0.0000 C   0  0  2  0  0  0
    1.9966    1.3035    0.0000 C   0  0
    3.0759    0.5759    0.0000 C   0  0
    2.4241   -0.8069    0.0000 N   0  0
    0.2759    0.7310    0.0000 O   0  0
    0.6931   -0.5172    0.0000 C   0  0  1  0  0  0
    2.8552    1.3000    0.0000 N   0  0
    3.8207    0.2448    0.0000 C   0  0
    3.2103   -1.1552    0.0000 C   0  0
   -0.3793    0.2621    0.0000 C   0  0  1  0  0  0
   -0.1241   -0.5172    0.0000 C   0  0  1  0  0  0
    1.1724   -1.1897    0.0000 O   0  0
    3.9138   -0.6345    0.0000 N   0  0
    4.4759    0.7345    0.0000 N   0  0
   -1.1621    0.5172    0.0000 C   0  0
   -0.3897   -1.2966    0.0000 O   0  0
   -1.7759   -0.0345    0.0000 O   0  0
   -2.6034   -0.0345    0.0000 P   0  0
   -3.4276   -0.0345    0.0000 O   0  0
   -2.6069   -0.8586    0.0000 O   0  0
   -2.6069    0.7897    0.0000 O   0  0
   -4.2517   -0.0310    0.0000 P   0  0
   -4.2552   -0.8552    0.0000 O   0  0
   -5.0759   -0.0310    0.0000 O   0  0
   -4.2552    0.7966    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00008
HMDB01341

> <Synonyms>
ADP
 Adenosine 5'-diphosphate
ADP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
ADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
568

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.1201  -16.2521    0.0000 P   0  0
   20.9025  -16.9452    0.0000 O   0  0
   23.5418  -16.8752    0.0000 O   0  0
   22.4812  -17.8836    0.0000 O   0  0
   22.1201  -14.8480    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
M  END
> <Source_Id>
C00009
HMDB02142
CPD-9010
D05467

> <Synonyms>
Orthophosphate
 Phosphate
 Phosphoric acid
 Orthophosphoric acid
Phosphoric acid
acidulated phosphate fluoride
Phosphoric acid (NF)

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Orthophosphate

> <Canonical_Smiles>
OP(=O)(O)O

> <MMDid>
569

> <Molecular_Formula>
H3O4P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
97.976897

$$$$

  SciTegic01210910582D

 48 50  0  0  1  0            999 V2000
   26.6636  -23.0637    0.0000 N   0  0
   26.1362  -25.2783    0.0000 C   0  0  2  0  0  0
   24.4373  -23.0637    0.0000 C   0  0
   26.6694  -21.7808    0.0000 C   0  0
   25.0819  -24.5166    0.0000 O   0  0
   25.7497  -26.4792    0.0000 C   0  0  1  0  0  0
   24.4373  -21.7808    0.0000 C   0  0
   23.3184  -23.7198    0.0000 N   0  0
   25.5564  -21.1305    0.0000 N   0  0
   24.0448  -25.2606    0.0000 C   0  0  1  0  0  0
   24.4490  -26.4792    0.0000 C   0  0  1  0  0  0
   26.4295  -27.3644    0.0000 O   0  0
   23.3184  -21.1422    0.0000 C   0  0
   22.2169  -23.0637    0.0000 C   0  0
   22.8556  -24.8856    0.0000 C   0  0
   23.7988  -27.3931    0.0000 O   0  0
   22.2169  -21.7808    0.0000 N   0  0
   23.3184  -19.9351    0.0000 N   0  0
   21.1797  -25.7818    0.0000 O   0  0
   22.4454  -27.3814    0.0000 P   0  0
   19.0770  -25.7351    0.0000 P   0  0
   22.4692  -26.0987    0.0000 O   0  0
   21.2677  -27.3408    0.0000 O   0  0
   22.5037  -28.6644    0.0000 O   0  0
   19.0770  -28.5001    0.0000 O   0  0
   19.0887  -24.3763    0.0000 O   0  0
   17.8697  -25.7818    0.0000 O   0  0
   19.0827  -31.1712    0.0000 P   0  0
   20.4127  -31.1420    0.0000 O   0  0
   19.1352  -32.6768    0.0000 O   0  0
   17.8056  -31.1478    0.0000 O   0  0
   21.5081  -30.5091    0.0000 C   0  0
   22.6153  -31.1420    0.0000 C   0  0
   23.7168  -30.5091    0.0000 C   0  0
   22.5978  -32.2784    0.0000 C   0  0
   22.5861  -29.8996    0.0000 C   0  0
   24.8240  -31.1420    0.0000 C   0  0
   23.7168  -29.4420    0.0000 O   0  0
   25.9254  -30.5091    0.0000 N   0  0
   24.8240  -32.3491    0.0000 O   0  0
   27.0268  -31.1420    0.0000 C   0  0
   28.1340  -30.5091    0.0000 C   0  0
   29.2354  -31.1420    0.0000 C   0  0
   30.3369  -30.5091    0.0000 N   0  0
   29.2354  -32.4191    0.0000 O   0  0
   31.4441  -31.1420    0.0000 C   0  0
   32.5455  -30.5034    0.0000 C   0  0
   33.6467  -31.1420    0.0000 S   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00010
HMDB01423

> <Synonyms>
CoA
 Coenzyme A
 CoA-SH
Coenzyme A

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
570

> <Molecular_Formula>
C21H36N7O16P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.115215

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.2269  -20.0662    0.0000 P   0  0
   23.5190  -20.0779    0.0000 O   0  0
   21.0165  -20.0779    0.0000 O   0  0
   22.2851  -21.4754    0.0000 O   0  0
   22.2617  -18.4642    0.0000 O   0  0
   24.8933  -20.0837    0.0000 P   0  0
   24.9401  -21.4811    0.0000 O   0  0
   26.1797  -20.0662    0.0000 O   0  0
   24.9107  -18.4582    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  END
> <Source_Id>
C00013
HMDB00250
PPI

> <Synonyms>
Pyrophosphate
 Pyrophosphoric acid
 Diphosphate
 PPi
Pyrophosphate
diphosphate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pyrophosphate

> <Canonical_Smiles>
OP(=O)(O)OP(=O)(O)O

> <MMDid>
571

> <Molecular_Formula>
H4O7P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.943229

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   20.7200  -15.4700    0.0000 N   0  0
M  END
> <Source_Id>
C00014
HMDB00051
AMMONIA
D02916

> <Synonyms>
NH3
 Ammonia
Ammonia
ammonia
Ammonia solution, strong (NF)
 Ammonia

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
NH3

> <Canonical_Smiles>
N

> <MMDid>
572

> <Molecular_Formula>
H3N

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
17.026549

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    1.2759    0.1552    0.0000 C   0  0  2  0  0  0
    2.0690    0.4138    0.0000 N   0  0
    0.6310    0.6276    0.0000 O   0  0
    1.0345   -0.6552    0.0000 C   0  0  1  0  0  0
    2.6897   -0.1379    0.0000 C   0  0
    2.2414    1.2241    0.0000 C   0  0
   -0.0414    0.1345    0.0000 C   0  0  1  0  0  0
    0.2034   -0.6552    0.0000 C   0  0  1  0  0  0
    1.5207   -1.3207    0.0000 O   0  0
    3.4793    0.1241    0.0000 N   0  0
    2.5241   -0.9448    0.0000 O   0  0
    3.0207    1.4897    0.0000 C   0  0
   -0.8310    0.3897    0.0000 C   0  0
   -0.2862   -1.3172    0.0000 O   0  0
    3.6483    0.9345    0.0000 C   0  0
   -1.4172   -0.1862    0.0000 O   0  0
    4.4345    1.1931    0.0000 O   0  0
   -2.2414   -0.1862    0.0000 P   0  0
   -3.0655   -0.1862    0.0000 O   0  0
   -2.2448   -1.0103    0.0000 O   0  0
   -2.2448    0.6379    0.0000 O   0  0
   -3.8897   -0.1828    0.0000 P   0  0
   -3.8966   -1.0069    0.0000 O   0  0
   -4.7172   -0.1828    0.0000 O   0  0
   -3.8966    0.6448    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00015
HMDB00295

> <Synonyms>
UDP
 Uridine 5'-diphosphate
Uridine 5'-diphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
UDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
573

> <Molecular_Formula>
C9H14N2O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.002202

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   20.7900  -12.8800    0.0000 N   0  0
   20.7900  -14.2800    0.0000 C   0  0
   21.9800  -14.9800    0.0000 N   0  0
   23.2400  -14.2800    0.0000 C   0  0
   23.2400  -12.8800    0.0000 C   0  0
   21.9800  -12.1800    0.0000 C   0  0
   24.4300  -14.9800    0.0000 N   0  0
   25.6200  -14.2800    0.0000 C   0  0
   25.6200  -12.8800    0.0000 C   0  0
   24.4300  -12.1800    0.0000 N   0  0
   26.8800  -14.9800    0.0000 C   0  0
   28.0700  -14.2800    0.0000 C   0  0
   28.0700  -12.8800    0.0000 C   0  0
   26.8800  -12.1800    0.0000 C   0  0
   21.9800  -10.7800    0.0000 O   0  0
   19.6000  -14.9800    0.0000 O   0  0
   29.2600  -12.1800    0.0000 C   0  0
   29.2600  -14.9800    0.0000 C   0  0
   24.4300  -17.2900    0.0000 C   0  0
   25.6200  -17.9900    0.0000 C   0  0  1  0  0  0
   26.8100  -17.2900    0.0000 C   0  0  1  0  0  0
   28.0000  -17.9900    0.0000 C   0  0  1  0  0  0
   29.1900  -17.2900    0.0000 C   0  0
   30.3800  -17.9900    0.0000 O   0  0
   25.6200  -19.3900    0.0000 O   0  0
   28.0000  -19.3900    0.0000 O   0  0
   26.8100  -15.8900    0.0000 O   0  0
   31.7800  -17.9900    0.0000 P   0  0
   33.1800  -17.9900    0.0000 O   0  0
   31.7800  -16.5900    0.0000 O   0  0
   31.7800  -19.3900    0.0000 O   0  0
   34.5800  -17.9900    0.0000 P   0  0
   35.9800  -17.9900    0.0000 O   0  0
   34.5800  -16.5900    0.0000 O   0  0
   34.5800  -19.3900    0.0000 O   0  0
   38.4300  -17.9900    0.0000 C   0  0  2  0  0  0
   37.2400  -17.2900    0.0000 C   0  0
   38.8500  -19.3200    0.0000 C   0  0  2  0  0  0
   40.2500  -19.3200    0.0000 C   0  0  2  0  0  0
   40.6700  -17.9900    0.0000 C   0  0  1  0  0  0
   39.5500  -17.1500    0.0000 O   0  0
   38.0100  -20.4400    0.0000 O   0  0
   41.0200  -20.5100    0.0000 O   0  0
   38.5000  -13.9300    0.0000 N   0  0
   38.5000  -15.3300    0.0000 C   0  0
   39.6900  -16.0300    0.0000 N   0  0
   40.9500  -15.3300    0.0000 C   0  0
   40.9500  -13.9300    0.0000 C   0  0
   39.6900  -13.2300    0.0000 C   0  0
   42.2800  -15.7500    0.0000 N   0  0
   43.0500  -14.6300    0.0000 C   0  0
   42.2800  -13.5100    0.0000 N   0  0
   39.6900  -11.8300    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  6 15  2  0
  2 16  2  0
 13 17  1  0
 12 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  1
 22 26  1  1
 21 27  1  6
 24 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 36 37  1  1
 33 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 41  1  0
 38 42  1  6
 39 43  1  6
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 48 52  1  0
 40 50  1  1
 49 53  1  0
M  END
> <Source_Id>
C00016
HMDB01248

> <Synonyms>
FAD
 Flavin adenine dinucleotide
FAD

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
FAD

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
574

> <Molecular_Formula>
C27H33N9O15P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.15714

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   40.9246  -21.4585    0.0000 N   0  0
   41.9839  -22.1958    0.0000 C   0  0
   39.6254  -21.8740    0.0000 C   0  0  2  0  0  0
   41.3986  -20.0598    0.0000 C   0  0
   43.2186  -21.2888    0.0000 C   0  0
   42.1185  -23.6180    0.0000 N   0  0
   38.4900  -21.0254    0.0000 O   0  0
   39.1983  -23.1263    0.0000 C   0  0  1  0  0  0
   42.8442  -20.0657    0.0000 N   0  0
   44.4768  -21.8448    0.0000 C   0  0
   43.4468  -24.2091    0.0000 C   0  0
   37.3840  -21.8154    0.0000 C   0  0  1  0  0  0
   37.8171  -23.1263    0.0000 C   0  0  1  0  0  0
   39.6079  -24.4606    0.0000 O   0  0
   44.6348  -23.3311    0.0000 N   0  0
   45.5828  -21.0195    0.0000 N   0  0
   36.0849  -21.4058    0.0000 C   0  0
   37.3665  -24.4548    0.0000 O   0  0
   34.9729  -22.2426    0.0000 S   0  3
   33.7557  -21.5403    0.0000 C   0  0
   34.9149  -23.6354    0.0000 C   0  0
   32.5443  -22.2368    0.0000 C   0  0
   31.3387  -21.5403    0.0000 C   0  0  1  0  0  0
   30.1274  -22.2368    0.0000 C   0  0
   31.3387  -20.1360    0.0000 N   0  0
   28.9160  -21.5403    0.0000 O   0  0
   30.1274  -23.6354    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C00019
C00019
M_amet_c
M_amet_m
M_amet_n
M_amet_r
DB00118

> <Synonyms>
S-Adenosyl-L-methionine
 S-Adenosylmethionine
 AdoMet
 SAM
S-Adenosyl-L-methionine
S-Adenosyl-L-methionine
S-Adenosyl-L-methionine
S-Adenosyl-L-methionine
S-Adenosyl-L-methionine
S-Adenosylmethionine

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
S-Adenosyl-L-methionine

> <Canonical_Smiles>
C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
575

> <Molecular_Formula>
C15H23N6O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
399.145614

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   26.8561  -17.8969    0.0000 N   0  0
   27.9291  -18.6376    0.0000 C   0  0
   25.5732  -18.3168    0.0000 C   0  0  2  0  0  0
   27.3401  -16.4973    0.0000 C   0  0
   29.1654  -17.7277    0.0000 C   0  0
   28.0632  -20.0603    0.0000 N   0  0
   24.4302  -17.4595    0.0000 O   0  0
   25.1416  -19.5706    0.0000 C   0  0  1  0  0  0
   28.7923  -16.5032    0.0000 N   0  0
   30.4251  -18.2818    0.0000 C   0  0
   29.3928  -20.6493    0.0000 C   0  0
   23.3223  -18.2584    0.0000 C   0  0  1  0  0  0
   23.7537  -19.5706    0.0000 C   0  0  1  0  0  0
   25.8007  -20.7077    0.0000 O   0  0
   30.5883  -19.7747    0.0000 N   0  0
   31.5329  -17.4538    0.0000 N   0  0
   21.9985  -17.8270    0.0000 C   0  0
   23.3047  -20.8944    0.0000 O   0  0
   20.9605  -18.7541    0.0000 O   0  0
   19.5609  -18.7541    0.0000 P   0  0
   19.5552  -20.1537    0.0000 O   0  0
   18.1673  -18.7541    0.0000 O   0  0
   19.5552  -17.3604    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00020
HMDB00045
DB00131

> <Synonyms>
AMP
 Adenosine 5'-monophosphate
 Adenylic acid
 Adenylate
 5'-AMP
 5'-Adenylic acid
 5'-Adenosine monophosphate
 Adenosine 5'-phosphate
Adenosine monophosphate
Adenosine monophosphate

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
576

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   21.0520  -18.4539    0.0000 C   0  0
   22.4664  -18.4539    0.0000 S   0  0
   20.3448  -17.2291    0.0000 C   0  0
   18.9232  -17.2254    0.0000 C   0  0  2  0  0  0
   18.1428  -18.3783    0.0000 N   0  0
   18.2193  -15.9985    0.0000 C   0  0
   18.9297  -14.7755    0.0000 O   0  0
   16.8049  -15.9948    0.0000 O   0  0
   27.5033  -15.6046    0.0000 N   0  0
   25.2567  -15.6046    0.0000 C   0  0
   26.5574  -17.8391    0.0000 C   0  0  2  0  0  0
   27.5091  -14.3039    0.0000 C   0  0
   25.2567  -14.3039    0.0000 C   0  0
   24.1276  -16.2607    0.0000 N   0  0
   25.4933  -17.0706    0.0000 O   0  0
   26.1672  -19.0452    0.0000 C   0  0  1  0  0  0
   26.3800  -13.6478    0.0000 N   0  0
   24.1276  -13.6596    0.0000 C   0  0
   23.0162  -15.6046    0.0000 C   0  0
   24.4528  -17.8155    0.0000 C   0  0  1  0  0  0
   24.8607  -19.0452    0.0000 C   0  0  1  0  0  0
   26.9298  -20.0797    0.0000 O   0  0
   23.0162  -14.3039    0.0000 N   0  0
   24.1276  -12.3052    0.0000 N   0  0
   23.2349  -17.4371    0.0000 C   0  0
   24.0576  -20.1615    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  6  8  2  0
  4  5  1  6
  9 10  1  0
 11  9  1  1
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 18 23  2  0
 18 24  1  0
 20 25  1  1
 21 26  1  6
 25  2  1  0
 13 17  1  0
 19 23  1  0
 20 21  1  0
M  END
> <Source_Id>
C00021
HMDB00939
C00021
M_ahcys_c
M_ahcys_m
M_ahcys_n
M_ahcys_r

> <Synonyms>
S-Adenosyl-L-homocysteine
 S-Adenosylhomocysteine
S-Adenosylhomocysteine
S-Adenosyl-L-homocysteine
S-Adenosyl-L-homocysteine
S-Adenosyl-L-homocysteine
S-Adenosyl-L-homocysteine
S-Adenosyl-L-homocysteine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
S-Adenosyl-L-homocysteine

> <Canonical_Smiles>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
577

> <Molecular_Formula>
C14H20N6O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.12159

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.3241    0.1862    0.0000 C   0  0
    0.3241   -0.1862    0.0000 C   0  0
   -0.9724   -0.1862    0.0000 C   0  0
   -0.3241    0.9379    0.0000 O   0  0
    0.3241   -0.9379    0.0000 O   0  0
    0.9724    0.1897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00022
HMDB00243
PYRUVATE
LMFA01060077
DB00119

> <Synonyms>
Pyruvate
 Pyruvic acid
 2-Oxopropanoate
 2-Oxopropanoic acid
 Pyroracemic acid
Pyruvic acid
pyruvate
LMFA01060077
Pyruvic acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Pyruvate

> <Canonical_Smiles>
CC(=O)C(=O)O

> <MMDid>
578

> <Molecular_Formula>
C3H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.016045

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Fe  0  0
M  END
> <Source_Id>
C00023
HMDB00692
DB01592

> <Synonyms>
Iron
Iron
Iron

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Iron

> <Canonical_Smiles>
[Fe]

> <MMDid>
579

> <Molecular_Formula>
Fe

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
53.9396148

$$$$

  SciTegic01210910582D

 51 53  0  0  1  0            999 V2000
    0.7379    1.7724    0.0000 N   0  0
    0.0034    1.5345    0.0000 C   0  0  2  0  0  0
    2.0690    1.7724    0.0000 C   0  0
    0.7379    2.5483    0.0000 C   0  0
   -0.6207    1.9931    0.0000 O   0  0
   -0.2379    0.8069    0.0000 C   0  0  1  0  0  0
    2.0724    2.5483    0.0000 C   0  0
    2.7345    1.3862    0.0000 N   0  0
    1.4034    2.9310    0.0000 N   0  0
   -1.2448    1.5345    0.0000 C   0  0  1  0  0  0
   -1.0069    0.8069    0.0000 C   0  0  1  0  0  0
    0.2172    0.1828    0.0000 O   0  0
    2.7379    2.9276    0.0000 C   0  0
    3.4000    1.7655    0.0000 C   0  0
   -1.9793    1.7759    0.0000 C   0  0
   -1.4034    0.2172    0.0000 O   0  0
    3.4034    2.5414    0.0000 N   0  0
    2.7414    3.6931    0.0000 N   0  0
   -3.0862    1.2000    0.0000 O   0  0
   -2.4207    0.2172    0.0000 P   0  0
   -3.8586    1.2000    0.0000 P   0  0
   -3.2276    0.2172    0.0000 O   0  0
   -2.4207    1.1172    0.0000 O   0  0
   -2.4207   -0.5552    0.0000 O   0  0
   -3.8448   -0.3483    0.0000 O   0  0
   -3.8621    1.9724    0.0000 O   0  0
   -4.6276    1.2069    0.0000 O   0  0
   -3.8655   -1.7414    0.0000 P   0  0
   -3.0897   -1.7414    0.0000 O   0  0
   -3.8690   -2.5103    0.0000 O   0  0
   -4.6379   -1.7414    0.0000 O   0  0
   -2.4276   -1.3517    0.0000 C   0  0
   -1.7621   -1.7414    0.0000 C   0  0
   -1.1000   -1.3517    0.0000 C   0  0
   -1.7621   -2.5103    0.0000 C   0  0
   -1.7655   -0.9724    0.0000 C   0  0
   -0.4310   -1.7414    0.0000 C   0  0
   -1.1000   -0.5862    0.0000 O   0  0
    0.2345   -1.3517    0.0000 N   0  0
   -0.4310   -2.5103    0.0000 O   0  0
    0.8966   -1.7414    0.0000 C   0  0
    1.5621   -1.3517    0.0000 C   0  0
    2.2276   -1.7414    0.0000 C   0  0
    2.8931   -1.3517    0.0000 N   0  0
    2.2276   -2.5103    0.0000 O   0  0
    3.5552   -1.7414    0.0000 C   0  0
    4.2207   -1.3517    0.0000 C   0  0
    4.8793   -1.7345    0.0000 S   0  0
    5.6103   -1.3345    0.0000 C   0  0
    6.3207   -1.7552    0.0000 C   0  0
    5.6172   -0.5103    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00024

> <Synonyms>
Acetyl-CoA
 Acetyl coenzyme A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetyl-CoA

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
580

> <Molecular_Formula>
C23H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.12578

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.8372  -17.4608    0.0000 C   0  0  1  0  0  0
   25.0252  -16.7233    0.0000 C   0  0
   22.6023  -16.7994    0.0000 C   0  0
   23.8781  -18.8595    0.0000 N   0  0
   26.2601  -17.3788    0.0000 C   0  0
   21.4434  -17.5954    0.0000 O   0  0
   22.6198  -15.4007    0.0000 O   0  0
   27.4482  -16.6414    0.0000 C   0  0
   28.6830  -17.3028    0.0000 O   0  0
   27.4714  -15.2426    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00025
HMDB00148
C00217
DB00142

> <Synonyms>
L-Glutamate
 L-Glutamic acid
 L-Glutaminic acid
 Glutamate
L-Glutamic acid
D-Glutamate
L-Glutamic Acid

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Glutamate

> <Canonical_Smiles>
N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
581

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   23.3536  -16.5190    0.0000 C   0  0
   22.1378  -15.8177    0.0000 C   0  0
   24.5630  -15.8177    0.0000 C   0  0
   23.3536  -17.9913    0.0000 O   0  0
   20.9284  -16.5190    0.0000 C   0  0
   25.7725  -16.5253    0.0000 O   0  0
   24.5565  -14.4217    0.0000 O   0  0
   19.7126  -15.8177    0.0000 C   0  0
   19.7189  -14.4217    0.0000 O   0  0
   18.5031  -16.5253    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00026
HMDB00208
2-KETOGLUTARATE
DB02926
DB03806

> <Synonyms>
2-Oxoglutarate
 Oxoglutaric acid
 2-Ketoglutaric acid
 alpha-Ketoglutaric acid
Oxoglutaric acid
alpha-ketoglutarate
2-Oxo-Glutaric Acid
2-Oxyglutaric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
2-Oxoglutarate

> <Canonical_Smiles>
OC(=O)CCC(=O)C(=O)O

> <MMDid>
582

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.021525

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   34.0936  -19.4318    0.0000 C   0  0  2  0  0  0
   35.4403  -18.9910    0.0000 N   0  0
   33.0062  -18.6263    0.0000 O   0  0
   33.6821  -20.8019    0.0000 C   0  0  1  0  0  0
   36.4868  -19.9192    0.0000 C   0  0
   35.7281  -17.6209    0.0000 C   0  0
   31.8594  -19.4610    0.0000 C   0  0  1  0  0  0
   32.2827  -20.8019    0.0000 C   0  0  1  0  0  0
   34.5051  -21.9301    0.0000 O   0  0
   37.8335  -19.4786    0.0000 N   0  0
   36.2109  -21.2895    0.0000 O   0  0
   37.0573  -17.1672    0.0000 C   0  0
   30.5244  -19.0318    0.0000 C   0  0
   31.4479  -21.9243    0.0000 O   0  0
   38.1153  -18.1024    0.0000 C   0  0
   29.5306  -20.0082    0.0000 O   0  0
   39.4505  -17.6675    0.0000 O   0  0
   28.1312  -20.0082    0.0000 P   0  0
   26.7318  -20.0082    0.0000 O   0  0
   28.1254  -21.4074    0.0000 O   0  0
   28.1254  -18.6086    0.0000 O   0  0
   25.3382  -20.0023    0.0000 P   0  0
   23.9330  -20.0023    0.0000 O   0  0
   25.3265  -21.3957    0.0000 O   0  0
   25.3265  -18.6029    0.0000 O   0  0
   22.7217  -20.6956    0.0000 C   0  0  1  0  0  0
   21.5164  -20.0023    0.0000 O   0  0
   22.7217  -22.0948    0.0000 C   0  0  1  0  0  0
   20.3053  -20.6956    0.0000 C   0  0  1  0  0  0
   21.5164  -22.7953    0.0000 C   0  0  2  0  0  0
   23.9330  -22.7953    0.0000 O   0  0
   20.3053  -22.0948    0.0000 C   0  0  2  0  0  0
   19.0940  -20.0023    0.0000 C   0  0
   21.5164  -24.1947    0.0000 O   0  0
   19.0940  -22.7953    0.0000 O   0  0
   17.8902  -20.6956    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C00029

> <Synonyms>
UDP-glucose
 UDPglucose
 UDP-D-glucose
 Uridine diphosphate glucose
 UDP-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-glucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
583

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   24.2781  -16.5372    0.0000 C   0  0  2  0  0  0
   24.2781  -17.9377    0.0000 C   0  0  2  0  0  0
   25.4860  -15.8370    0.0000 O   0  0
   23.0643  -15.8370    0.0000 C   0  0
   25.4860  -18.6379    0.0000 C   0  0  1  0  0  0
   23.0643  -18.6379    0.0000 O   0  0
   26.7055  -16.5372    0.0000 C   0  0  3  0  0  0
   22.0023  -16.7474    0.0000 O   0  0
   26.7055  -17.9377    0.0000 C   0  0  2  0  0  0
   25.4860  -20.0383    0.0000 O   0  0
   27.9134  -15.8370    0.0000 O   0  0
   27.9134  -18.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00031
C00031

> <Synonyms>
D-Glucose
 Grape sugar
 Dextrose
D-Glucose

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
584

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
   23.5610  -20.0692    0.0000 C   0  0
   22.3176  -20.6116    0.0000 C   0  0
   23.6554  -18.7138    0.0000 N   0  0
   24.8932  -20.5819    0.0000 C   0  0
   21.0380  -20.1008    0.0000 C   0  0
   24.9757  -18.3989    0.0000 C   0  0
   25.7023  -19.5467    0.0000 C   0  0
   19.8311  -20.7064    0.0000 C   0  0
   20.8234  -18.7501    0.0000 N   0  0
   25.4634  -17.1789    0.0000 C   0  0
   20.7289  -15.8224    0.0000 N   0  0
   18.8605  -19.8013    0.0000 C   0  0
   19.4915  -18.5297    0.0000 C   0  0
   24.9640  -15.9602    0.0000 C   0  0
   20.9016  -14.4719    0.0000 C   0  0
   19.3784  -16.0605    0.0000 C   0  0
   18.9504  -17.3284    0.0000 C   0  0
   25.5764  -14.7284    0.0000 C   0  0
   23.6193  -15.7513    0.0000 N   0  0
   19.6699  -13.8957    0.0000 C   0  0
   22.1334  -13.8129    0.0000 C   0  0
   18.7370  -14.8707    0.0000 C   0  0
   24.6071  -13.7885    0.0000 C   0  0
   23.3999  -14.4195    0.0000 C   0  0
   19.6583  -12.5218    0.0000 C   0  0
   17.3689  -14.8707    0.0000 C   0  0
   24.5955  -12.4144    0.0000 C   0  0
   20.8428  -11.8212    0.0000 C   0  0
   26.9329  -14.5028    0.0000 C   0  0
   27.8476  -15.6139    0.0000 C   0  0
   24.8561  -22.0262    0.0000 C   0  0
   26.0978  -22.7767    0.0000 C   0  0
   26.0613  -24.2198    0.0000 C   0  0
   27.3028  -24.9704    0.0000 O   0  0
   24.7973  -24.9194    0.0000 O   0  0
   19.7760  -22.0512    0.0000 C   0  0
   18.5784  -22.6830    0.0000 C   0  0
   18.5234  -24.0277    0.0000 C   0  0
   17.3258  -24.6524    0.0000 O   0  0
   19.6591  -24.7546    0.0000 O   0  0
   17.4184  -19.8676    0.0000 C   0  0
   27.0111  -19.6099    0.0000 C   0  0
   22.1508  -17.2693    0.0000 Fe  0  2
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
M  CHG  1  43   2
M  END
> <Source_Id>
C00032

> <Synonyms>
Heme
 Haem
 Protoheme
 Heme B
 Protoheme IX

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heme

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=N/C/1=C\c3c(C)c(C=C)c4\C=C\5/N=C(\C=C\6/N([Fe+2]n34)\C(=C/2)\C(=C6C)CCC(=O)O)C(=C5C)C=C

> <MMDid>
585

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
614.1830688

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   24.5700  -15.7500    0.0000 C   0  0
   25.7840  -16.4527    0.0000 C   0  0
   23.3619  -16.4527    0.0000 O   0  0
   24.5700  -14.3503    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C00033
HMDB00042
LMFA01010002
D00010
DB03166

> <Synonyms>
Acetate
 Acetic acid
 Ethanoic acid
 Glacial acetic acid
Acetic acid
LMFA01010002
Acetic acid (JP15/NF)
 Glacial acetic acid (JP15)
 Acetic acid, glacial (USP)
 Acetasol (TN)
Acetic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Acetate

> <Canonical_Smiles>
CC(=O)O

> <MMDid>
586

> <Molecular_Formula>
C2H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.02113

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Mn  0  0
M  END
> <Source_Id>
C00034
HMDB01333

> <Synonyms>
Manganese
 Mn2+
 Mn(II)
 Mn(III)
Manganese

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Manganese

> <Canonical_Smiles>
[Mn]

> <MMDid>
587

> <Molecular_Formula>
Mn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
54.9380496

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    1.5966    0.5448    0.0000 N   0  0
    2.2241    0.1069    0.0000 C   0  0
    0.8310    0.2966    0.0000 C   0  0  2  0  0  0
    1.8793    1.3724    0.0000 C   0  0
    2.9586    0.6448    0.0000 C   0  0
    2.3069   -0.7345    0.0000 N   0  0
    0.1586    0.8034    0.0000 O   0  0
    0.5759   -0.4448    0.0000 C   0  0  1  0  0  0
    2.7379    1.3690    0.0000 N   0  0
    3.7000    0.3172    0.0000 C   0  0
    3.0897   -1.0828    0.0000 C   0  0
   -0.4966    0.3310    0.0000 C   0  0  1  0  0  0
   -0.2414   -0.4448    0.0000 C   0  0  1  0  0  0
    1.0552   -1.1172    0.0000 O   0  0
    3.7966   -0.5655    0.0000 N   0  0
    4.3586    0.8069    0.0000 O   0  0
    3.1793   -1.9035    0.0000 N   0  0
   -1.2828    0.5862    0.0000 C   0  0
   -0.5069   -1.2276    0.0000 O   0  0
   -1.8966    0.0379    0.0000 O   0  0
   -2.7207    0.0379    0.0000 P   0  0
   -3.5448    0.0379    0.0000 O   0  0
   -2.7241   -0.7897    0.0000 O   0  0
   -2.7241    0.8621    0.0000 O   0  0
   -4.3690    0.0414    0.0000 P   0  0
   -4.3759   -0.7862    0.0000 O   0  0
   -5.1966    0.0414    0.0000 O   0  0
   -4.3759    0.8655    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00035
HMDB01201

> <Synonyms>
GDP
 Guanosine 5'-diphosphate
 Guanosine diphosphate
GDP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
GDP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
588

> <Molecular_Formula>
C10H15N5O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.024334

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   21.5736  -15.6638    0.0000 C   0  0
   22.9771  -15.6638    0.0000 C   0  0
   20.6530  -16.7130    0.0000 C   0  0
   21.0529  -14.4776    0.0000 O   0  0
   23.6787  -16.8742    0.0000 C   0  0
   19.2817  -16.4364    0.0000 O   0  0
   21.0402  -18.0393    0.0000 O   0  0
   22.9706  -18.0843    0.0000 O   0  0
   25.0057  -16.7976    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00036
HMDB00223
OXALACETIC_ACID

> <Synonyms>
Oxaloacetate
 Oxalacetic acid
 Oxaloacetic acid
 2-Oxobutanedioic acid
 Oxosuccinic acid
 keto-Oxaloacetate
Oxalacetic acid
oxaloacetate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oxaloacetate

> <Canonical_Smiles>
OC(=O)CC(=O)C(=O)O

> <MMDid>
589

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.005875

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Zn  0  0
M  END
> <Source_Id>
C00038
HMDB01303
DB01593

> <Synonyms>
Zinc
 Zn2+
 Zn(II)
Zinc
Zinc

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Zinc

> <Canonical_Smiles>
[Zn]

> <MMDid>
590

> <Molecular_Formula>
Zn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
63.9291466

$$$$

  SciTegic01210910582D

  6  5  0  0  1  0            999 V2000
   22.7503  -15.7507    0.0000 O   0  0
   23.9627  -15.0506    0.0000 C   0  0
   25.1753  -15.7507    0.0000 C   0  0  2  0  0  0
   26.3878  -15.0506    0.0000 C   0  0
   23.9627  -13.6508    0.0000 O   0  0
   25.1753  -17.1506    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  3  6  1  6
M  END
> <Source_Id>
C00041
HMDB00161
C00133
M_ala_DASH_L_c
M_ala_DASH_L_e
M_ala_DASH_L_l
M_ala_DASH_L_m
M_ala_DASH_L_x
DB00160

> <Synonyms>
L-Alanine
 L-2-Aminopropionic acid
 L-alpha-Alanine
L-Alanine
D-Alanine
L-Alanine
L-Alanine
L-Alanine
L-Alanine
L-Alanine
L-Alanine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Alanine

> <Canonical_Smiles>
C[C@H](N)C(=O)O

> <MMDid>
591

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   16.9400  -13.4400    0.0000 O   0  0
   18.1524  -12.7400    0.0000 C   0  0
   19.3649  -13.4400    0.0000 C   0  0
   20.5773  -12.7400    0.0000 C   0  0
   21.7897  -13.4400    0.0000 C   0  0
   23.0022  -12.7400    0.0000 O   0  0
   18.1524  -11.3402    0.0000 O   0  0
   21.7897  -14.8399    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  5  8  2  0
M  END
> <Source_Id>
C00042
HMDB00254
SUC
LMFA01170043
DB00139

> <Synonyms>
Succinate
 Succinic acid
 Butanedionic acid
 Ethylenesuccinic acid
Succinic acid
succinate
LMFA01170043
Succinic acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Succinate

> <Canonical_Smiles>
OC(=O)CCC(=O)O

> <MMDid>
592

> <Molecular_Formula>
C4H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.02661

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   32.0842  -27.6135    0.0000 C   0  0  2  0  0  0
   33.1497  -25.4069    0.0000 N   0  0
   30.9722  -26.8043    0.0000 O   0  0
   31.6883  -28.8885    0.0000 C   0  0  1  0  0  0
   31.9794  -24.6965    0.0000 C   0  0
   34.3492  -24.6965    0.0000 C   0  0
   29.8776  -27.5902    0.0000 C   0  0  1  0  0  0
   30.3259  -28.8885    0.0000 C   0  0  1  0  0  0
   32.4918  -29.9948    0.0000 O   0  0
   31.9794  -23.3165    0.0000 N   0  0
   30.7917  -25.3719    0.0000 O   0  0
   34.3492  -23.3165    0.0000 C   0  0
   28.5850  -27.1826    0.0000 C   0  0
   29.5225  -29.9948    0.0000 O   0  0
   33.1556  -22.6411    0.0000 C   0  0
   28.2939  -25.8493    0.0000 O   0  0
   33.1556  -21.2730    0.0000 O   0  0
   26.9256  -25.8493    0.0000 P   0  0
   25.5632  -25.8493    0.0000 O   0  0
   26.9256  -24.4811    0.0000 O   0  0
   26.9198  -27.2059    0.0000 O   0  0
   24.2066  -25.8493    0.0000 P   0  0
   22.8325  -25.8435    0.0000 O   0  0
   24.2066  -24.4811    0.0000 O   0  0
   24.2066  -27.2059    0.0000 O   0  0
   21.6506  -26.5130    0.0000 C   0  0  2  0  0  0
   21.6506  -27.8871    0.0000 C   0  0  1  0  0  0
   20.4629  -25.8435    0.0000 O   0  0
   20.4629  -28.5625    0.0000 C   0  0  2  0  0  0
   23.0887  -29.0283    0.0000 N   0  0
   19.2810  -26.5130    0.0000 C   0  0  1  0  0  0
   19.2810  -27.8871    0.0000 C   0  0  1  0  0  0
   20.4629  -29.9249    0.0000 O   0  0
   23.5022  -30.2510    0.0000 C   0  0
   18.1222  -25.8435    0.0000 C   0  0
   18.1222  -28.5625    0.0000 O   0  0
   24.8471  -30.4198    0.0000 C   0  0
   22.6637  -31.3282    0.0000 O   0  0
   17.0801  -26.7168    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C00043

> <Synonyms>
UDP-N-acetyl-D-glucosamine
 UDP-N-acetylglucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
593

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
    2.3724    0.5379    0.0000 N   0  0
    2.9966    0.0966    0.0000 C   0  0
    1.6103    0.2862    0.0000 C   0  0  2  0  0  0
    2.6483    1.3586    0.0000 C   0  0
    3.7241    0.6379    0.0000 C   0  0
    3.0759   -0.7414    0.0000 N   0  0
    0.9379    0.7931    0.0000 O   0  0
    1.3552   -0.4517    0.0000 C   0  0  1  0  0  0
    3.5034    1.3552    0.0000 N   0  0
    4.4621    0.3069    0.0000 C   0  0
    3.8586   -1.0828    0.0000 C   0  0
    0.2862    0.3207    0.0000 C   0  0  1  0  0  0
    0.5414   -0.4517    0.0000 C   0  0  1  0  0  0
    1.8310   -1.1172    0.0000 O   0  0
    4.5586   -0.5690    0.0000 N   0  0
    5.1138    0.7966    0.0000 O   0  0
    3.9483   -1.9000    0.0000 N   0  0
   -0.4931    0.5793    0.0000 C   0  0
    0.2759   -1.2276    0.0000 O   0  0
   -1.1069    0.0310    0.0000 O   0  0
   -1.9310    0.0310    0.0000 P   0  0
   -2.7586    0.0310    0.0000 O   0  0
   -1.9379   -0.7931    0.0000 O   0  0
   -1.9379    0.8552    0.0000 O   0  0
   -3.5828    0.0345    0.0000 P   0  0
   -4.4069    0.0345    0.0000 O   0  0
   -3.5862   -0.7897    0.0000 O   0  0
   -3.5862    0.8621    0.0000 O   0  0
   -5.2310    0.0414    0.0000 P   0  0
   -5.2379   -0.7862    0.0000 O   0  0
   -6.0586    0.0448    0.0000 O   0  0
   -5.2379    0.8655    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00044
HMDB01273

> <Synonyms>
GTP
 Guanosine 5'-triphosphate
Guanosine triphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
GTP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
594

> <Molecular_Formula>
C10H16N5O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.990666

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.8445  -19.4489    0.0000 C   0  0  1  0  0  0
   25.0597  -18.7711    0.0000 C   0  0
   22.6936  -18.7010    0.0000 C   0  0
   23.8854  -20.8569    0.0000 N   0  0
   26.2691  -19.4839    0.0000 C   0  0
   21.4667  -19.3847    0.0000 O   0  0
   22.6468  -17.2987    0.0000 O   0  0
   27.4962  -18.8003    0.0000 C   0  0
   28.7056  -19.5190    0.0000 C   0  0
   29.9325  -18.8353    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C00047
HMDB00182
DB00123

> <Synonyms>
L-Lysine
 Lysine acid
 2,6-Diaminohexanoic acid
L-Lysine
L-Lysine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Lysine

> <Canonical_Smiles>
NCCCC[C@H](N)C(=O)O

> <MMDid>
595

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.2241    0.1310    0.0000 C   0  0
    0.1483   -0.5207    0.0000 C   0  0
    0.1586    0.7793    0.0000 O   0  0
   -0.9793    0.1345    0.0000 O   0  0
    0.8966   -0.5241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
M  END
> <Source_Id>
C00048
HMDB00119
GLYOX
DB04343

> <Synonyms>
Glyoxylate
 Glyoxalate
 Glyoxylic acid
Glyoxylic acid
glyoxylate
Glyoxalate, Glyoxylate

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Glyoxylate

> <Canonical_Smiles>
OC(=O)C=O

> <MMDid>
596

> <Molecular_Formula>
C2H2O3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.000395

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   29.0500  -17.5000    0.0000 O   0  0
   30.2400  -16.8000    0.0000 C   0  0
   31.5000  -17.5000    0.0000 C   0  0  2  0  0  0
   32.6900  -16.8000    0.0000 C   0  0
   33.8800  -17.5000    0.0000 C   0  0
   35.1400  -16.8000    0.0000 O   0  0
   30.2400  -15.4000    0.0000 O   0  0
   31.5000  -18.9000    0.0000 N   0  0
   33.8800  -18.9000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  3  8  1  6
  5  9  2  0
M  END
> <Source_Id>
C00049
HMDB00191
C00402
DB00128

> <Synonyms>
L-Aspartate
 L-Aspartic acid
 2-Aminosuccinic acid
L-Aspartic acid
D-Aspartate
L-Aspartic Acid

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Aspartate

> <Canonical_Smiles>
N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
597

> <Molecular_Formula>
C4H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.037509

$$$$

  SciTegic01210910582D

 20 19  0  0  1  0            999 V2000
   24.0100  -16.3100    0.0000 O   0  0
   25.2000  -15.6100    0.0000 C   0  0
   26.4600  -16.3100    0.0000 C   0  0  2  0  0  0
   27.6500  -15.6100    0.0000 C   0  0
   28.8400  -16.3100    0.0000 C   0  0
   30.1000  -15.6100    0.0000 C   0  0
   31.2900  -16.3100    0.0000 N   0  0
   32.4800  -15.6100    0.0000 C   0  0  2  0  0  0
   33.7400  -16.3100    0.0000 C   0  0
   34.9300  -15.6100    0.0000 N   0  0
   36.1200  -16.3100    0.0000 C   0  0
   37.3800  -15.6100    0.0000 C   0  0
   38.5700  -16.3100    0.0000 O   0  0
   25.2000  -14.2100    0.0000 O   0  0
   26.4600  -17.7100    0.0000 N   0  0
   30.1000  -14.2100    0.0000 O   0  0
   32.4800  -14.2100    0.0000 C   0  0
   33.6700  -13.5100    0.0000 S   0  0
   33.7400  -17.7100    0.0000 O   0  0
   37.3800  -14.2100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  2  0
  3 15  1  6
  6 16  2  0
  8 17  1  1
 17 18  1  0
  9 19  2  0
 12 20  2  0
M  END
> <Source_Id>
C00051
HMDB00125
DB00143

> <Synonyms>
Glutathione
 5-L-Glutamyl-L-cysteinylglycine
 N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine
 gamma-L-Glutamyl-L-cysteinyl-glycine
 GSH
 Reduced glutathione
Glutathione
Glutathione

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
598

> <Molecular_Formula>
C10H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.083808

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   32.1384  -28.1953    0.0000 C   0  0
   33.2098  -25.9641    0.0000 N   0  0
   31.0165  -27.3761    0.0000 O   0  0
   31.7350  -29.4748    0.0000 C   0  0  1  0  0  0
   32.0313  -25.2581    0.0000 C   0  0
   34.4201  -25.2581    0.0000 C   0  0
   29.9198  -28.1639    0.0000 C   0  0  1  0  0  0
   30.3672  -29.4748    0.0000 C   0  0  1  0  0  0
   32.5479  -30.5841    0.0000 O   0  0
   32.0313  -23.8716    0.0000 N   0  0
   30.8399  -25.9326    0.0000 O   0  0
   34.4201  -23.8716    0.0000 C   0  0
   28.6151  -27.7479    0.0000 C   0  0
   29.5606  -30.5904    0.0000 O   0  0
   33.2161  -23.1847    0.0000 C   0  0
   28.3252  -26.4117    0.0000 O   0  0
   33.2161  -22.0209    0.0000 O   0  0
   26.9512  -26.4053    0.0000 P   0  0
   25.5771  -26.4053    0.0000 O   0  0
   26.9512  -24.9675    0.0000 O   0  0
   27.0149  -27.7793    0.0000 O   0  0
   24.2095  -26.4053    0.0000 P   0  0
   22.8291  -26.3991    0.0000 O   0  0
   24.2095  -24.9675    0.0000 O   0  0
   24.2095  -27.7793    0.0000 O   0  0
   21.6442  -27.0860    0.0000 C   0  0  1  0  0  0
   20.4465  -26.3991    0.0000 O   0  0
   21.6442  -28.4602    0.0000 C   0  0  1  0  0  0
   19.2554  -27.0860    0.0000 C   0  0  1  0  0  0
   20.4465  -29.1409    0.0000 C   0  0  2  0  0  0
   22.8291  -29.1409    0.0000 O   0  0
   19.2554  -28.4602    0.0000 C   0  0  1  0  0  0
   18.0830  -26.3991    0.0000 C   0  0
   20.4465  -30.5086    0.0000 O   0  0
   18.0830  -29.1409    0.0000 O   0  0
   17.0369  -27.2878    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  1
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C00052

> <Synonyms>
UDP-D-galactose
 UDP-galactose
 UDP-D-galactopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-D-galactose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
599

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    2.2172    0.9345    0.0000 N   0  0
    1.7414   -0.3207    0.0000 C   0  0  1  0  0  0
    1.5035    1.1690    0.0000 C   0  0
    2.6552    1.5448    0.0000 C   0  0
    1.5138   -1.0241    0.0000 C   0  0  1  0  0  0
    1.1207    0.1276    0.0000 O   0  0
    1.5069    1.9172    0.0000 C   0  0
    0.8448    0.7931    0.0000 N   0  0
    2.2207    2.1414    0.0000 N   0  0
    0.7517   -1.0241    0.0000 C   0  0  1  0  0  0
    1.9586   -1.6276    0.0000 O   0  0
    0.5138   -0.3103    0.0000 C   0  0  1  0  0  0
    0.8552    2.3034    0.0000 C   0  0
    0.2103    1.2034    0.0000 C   0  0
    0.3207   -1.6345    0.0000 O   0  0
   -0.2000   -0.0897    0.0000 C   0  0
    0.1966    1.9276    0.0000 N   0  0
    0.8586    3.0517    0.0000 N   0  0
    0.3207   -2.3828    0.0000 P   0  0
   -0.9517   -0.0897    0.0000 O   0  0
    0.3207   -3.1345    0.0000 O   0  0
    1.0690   -2.3828    0.0000 O   0  0
   -0.4310   -2.3828    0.0000 O   0  0
   -1.7000   -0.0897    0.0000 P   0  0
   -2.4517   -0.0897    0.0000 O   0  0
   -1.7000   -0.8379    0.0000 O   0  0
   -1.7000    0.6621    0.0000 O   0  0
   -3.2000   -0.0897    0.0000 S   0  0
   -3.2000   -0.8379    0.0000 O   0  0
   -3.9517   -0.0897    0.0000 O   0  0
   -3.2000    0.6621    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00053
HMDB01134

> <Synonyms>
3'-Phosphoadenylyl sulfate
 3'-Phosphoadenosine 5'-phosphosulfate
 3'-Phospho-5'-adenylyl sulfate
 PAPS
Phosphoadenosine phosphosulfate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3'-Phosphoadenylyl sulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
600

> <Molecular_Formula>
C10H15N5O13P2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.986235

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    1.5621    0.8793    0.0000 N   0  0
    1.5000   -0.5172    0.0000 C   0  0  1  0  0  0
    0.8448    1.1069    0.0000 C   0  0
    2.0035    1.4828    0.0000 C   0  0
    1.2759   -1.2207    0.0000 C   0  0  1  0  0  0
    0.8828   -0.0690    0.0000 O   0  0
    0.8448    1.8655    0.0000 C   0  0
    0.1862    0.7241    0.0000 N   0  0
    1.5655    2.1000    0.0000 N   0  0
    0.5138   -1.2207    0.0000 C   0  0  1  0  0  0
    1.7172   -1.8241    0.0000 O   0  0
    0.2759   -0.5069    0.0000 C   0  0  1  0  0  0
    0.1862    2.2414    0.0000 C   0  0
   -0.4655    1.1069    0.0000 C   0  0
    0.0828   -1.8310    0.0000 O   0  0
   -0.4724    0.1310    0.0000 C   0  0
   -0.4655    1.8655    0.0000 N   0  0
    0.1828    2.9897    0.0000 N   0  0
   -0.6690   -1.8310    0.0000 P   0  0
   -1.0103   -0.3966    0.0000 O   0  0
   -1.4138   -1.8310    0.0000 O   0  0
   -0.6724   -2.5793    0.0000 O   0  0
   -0.6690   -1.0793    0.0000 O   0  0
   -1.7586   -0.3966    0.0000 P   0  0
   -2.5069   -0.4000    0.0000 O   0  0
   -1.7621   -1.1483    0.0000 O   0  0
   -1.7621    0.3517    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00054
HMDB00061

> <Synonyms>
Adenosine 3',5'-bisphosphate
 PAP
 3'-Phosphoadenylate
 Phosphoadenosine phosphate
Adenosine 3',5'-diphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Adenosine 3',5'-bisphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
601

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.5000    0.1138    0.0000 C   0  0  2  0  0  0
    1.2931    0.3759    0.0000 N   0  0
   -0.1414    0.5897    0.0000 O   0  0
    0.2586   -0.6966    0.0000 C   0  0  1  0  0  0
    1.9138   -0.1759    0.0000 C   0  0
    1.4655    1.1828    0.0000 C   0  0
   -0.8172    0.0966    0.0000 C   0  0  1  0  0  0
   -0.5690   -0.6966    0.0000 C   0  0  1  0  0  0
    0.7448   -1.3621    0.0000 O   0  0
    2.7034    0.0828    0.0000 N   0  0
    1.7483   -0.9862    0.0000 O   0  0
    2.2483    1.4483    0.0000 C   0  0
   -1.6069    0.3517    0.0000 C   0  0
   -1.0621   -1.3586    0.0000 O   0  0
    2.8724    0.8966    0.0000 C   0  0
   -2.2172   -0.2034    0.0000 O   0  0
    3.6586    1.1517    0.0000 N   0  0
   -3.0414   -0.2034    0.0000 P   0  0
   -3.0448   -1.0276    0.0000 O   0  0
   -3.8655   -0.2034    0.0000 O   0  0
   -3.0448    0.6207    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00055
HMDB00095

> <Synonyms>
CMP
 Cytidine-5'-monophosphate
 Cytidylic acid
Cytidine monophosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
602

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.2483   -0.0828    0.0000 C   0  0
   -0.4966   -0.5828    0.0000 O   0  0
    0.2483    0.6690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
M  END
> <Source_Id>
C00058
HMDB00142
FORMATE
LMFA01010040
C00058
M_for_c
M_for_e
M_for_m
M_for_n
M_for_r
DB01942

> <Synonyms>
Formate
 Methanoic acid
 Formic acid
Formic acid
formate
LMFA01010040
Formate
Formate
Formate
Formate
Formate
Formate
Formic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Formate

> <Canonical_Smiles>
OC=O

> <MMDid>
603

> <Molecular_Formula>
CH2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
46.00548

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   26.2220  -16.7000    0.0000 S   0  0
   26.2220  -15.3000    0.0000 O   0  0
   26.2220  -18.1000    0.0000 O   0  0
   24.8219  -16.7000    0.0000 O   0  0
   27.6219  -16.7000    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
M  END
> <Source_Id>
C00059
AG2SO4
D05963

> <Synonyms>
Sulfate
 Sulfuric acid
Ag2SO4
Sulfuric acid (NF)
 Sulfate

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfate

> <Canonical_Smiles>
OS(=O)(=O)O

> <MMDid>
604

> <Molecular_Formula>
H2O4S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
97.967381

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    0.2069   -0.7379    0.0000 N   0  0
   -0.4517   -1.1241    0.0000 C   0  0
    0.8690   -1.1207    0.0000 C   0  0
    0.2034    0.0103    0.0000 C   0  0
   -0.4517   -1.8828    0.0000 C   0  0
   -1.1069   -0.7483    0.0000 C   0  0
    0.8759   -1.8862    0.0000 C   0  0
    1.5310   -0.7241    0.0000 N   0  0
   -0.6345    0.6517    0.0000 C   0  0
    0.2138   -2.2621    0.0000 N   0  0
   -1.1069   -2.2655    0.0000 C   0  0
   -1.7586   -1.1241    0.0000 C   0  0
    1.5483   -2.2655    0.0000 C   0  0
    2.2034   -1.1035    0.0000 C   0  0
   -0.6379    1.4069    0.0000 C   0  0
   -1.3862    0.6552    0.0000 O   0  0
   -1.7586   -1.8828    0.0000 C   0  0
   -2.4069   -0.7483    0.0000 C   0  0
    2.2138   -1.8793    0.0000 N   0  0
    1.5517   -3.0138    0.0000 O   0  0
    2.8483   -0.7241    0.0000 O   0  0
   -0.6379    2.1552    0.0000 C   0  0
   -1.3862    1.4069    0.0000 O   0  0
   -2.4103   -2.2552    0.0000 C   0  0
   -0.6379    2.9069    0.0000 C   0  0
   -1.3862    2.1552    0.0000 O   0  0
    0.0138    3.2793    0.0000 O   0  0
    0.7793    3.2793    0.0000 P   0  0
    1.5241    3.2793    0.0000 O   0  0
    0.7793    2.5310    0.0000 O   0  0
    0.7966    4.0310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  2  0
 15 22  1  0
 15 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  7 10  2  0
 12 17  1  0
 14 19  1  0
M  END
> <Source_Id>
C00061
FMN
DB03247

> <Synonyms>
FMN
 Riboflavin-5-phosphate
 Flavin mononucleotide
FMN
Riboflavin Monophosphate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
FMN

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C

> <MMDid>
605

> <Molecular_Formula>
C17H21N4O9P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.104618

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   24.1085  -18.0306    0.0000 C   0  0
   25.3110  -18.7488    0.0000 C   0  0
   22.8766  -18.7137    0.0000 C   0  0  1  0  0  0
   26.5369  -18.0657    0.0000 C   0  0
   21.7324  -17.9664    0.0000 C   0  0
   22.9232  -20.1148    0.0000 N   0  0
   27.7453  -18.7779    0.0000 N   0  0
   20.5065  -18.6494    0.0000 O   0  0
   21.6856  -16.5596    0.0000 O   0  0
   28.9714  -18.1007    0.0000 C   0  0
   30.1739  -18.8129    0.0000 N   0  0
   28.9888  -16.6938    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00062
C00792

> <Synonyms>
L-Arginine
 (S)-2-Amino-5-guanidinovaleric acid
D-Arginine

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Arginine

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
606

> <Molecular_Formula>
C6H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.111676

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    2.0793    0.1690    0.0000 C   0  0  2  0  0  0
    2.8724    0.4310    0.0000 N   0  0
    1.4345    0.6448    0.0000 O   0  0
    1.8379   -0.6414    0.0000 C   0  0  1  0  0  0
    3.4931   -0.1207    0.0000 C   0  0
    3.0448    1.2379    0.0000 C   0  0
    0.7621    0.1483    0.0000 C   0  0  1  0  0  0
    1.0103   -0.6414    0.0000 C   0  0  1  0  0  0
    2.3241   -1.3069    0.0000 O   0  0
    4.2828    0.1379    0.0000 N   0  0
    3.3276   -0.9310    0.0000 O   0  0
    3.8276    1.5035    0.0000 C   0  0
   -0.0276    0.4034    0.0000 C   0  0
    0.5172   -1.3035    0.0000 O   0  0
    4.4517    0.9517    0.0000 C   0  0
   -0.6379   -0.1483    0.0000 O   0  0
    5.2379    1.2069    0.0000 N   0  0
   -1.4621   -0.1483    0.0000 P   0  0
   -2.2862   -0.1483    0.0000 O   0  0
   -1.4655   -0.9759    0.0000 O   0  0
   -1.4655    0.6759    0.0000 O   0  0
   -3.1138   -0.1448    0.0000 P   0  0
   -3.9379   -0.1448    0.0000 O   0  0
   -3.1172   -0.9690    0.0000 O   0  0
   -3.1172    0.6793    0.0000 O   0  0
   -4.7621   -0.1414    0.0000 P   0  0
   -4.7655   -0.9655    0.0000 O   0  0
   -5.5862   -0.1379    0.0000 O   0  0
   -4.7655    0.6828    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00063
HMDB00082

> <Synonyms>
CTP
 Cytidine 5'-triphosphate
 Cytidine triphosphate
Cytidine triphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CTP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
607

> <Molecular_Formula>
C9H16N3O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.984518

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.8378  -17.4606    0.0000 C   0  0  1  0  0  0
   25.0254  -16.7178    0.0000 C   0  0
   22.6035  -16.7995    0.0000 C   0  0
   23.8787  -18.8587    0.0000 N   0  0
   26.2597  -17.3787    0.0000 C   0  0
   21.4451  -17.5952    0.0000 O   0  0
   22.6209  -15.4015    0.0000 O   0  0
   27.4472  -16.6416    0.0000 C   0  0
   28.6814  -17.3027    0.0000 N   0  0
   27.4704  -15.2435    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00064
HMDB00641
DB00130

> <Synonyms>
L-Glutamine
 L-2-Aminoglutaramic acid
L-Glutamine
L-Glutamine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Glutamine

> <Canonical_Smiles>
N[C@@H](CCC(=O)N)C(=O)O

> <MMDid>
608

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   23.5961  -17.5357    0.0000 C   0  0  2  0  0  0
   22.4445  -16.7873    0.0000 C   0  0
   24.8238  -16.8518    0.0000 C   0  0
   23.6370  -18.9388    0.0000 N   0  0
   21.2226  -17.4714    0.0000 O   0  0
   22.4677  -15.3785    0.0000 O   0  0
   26.0339  -17.5708    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00065
HMDB00187
C00065
M_ser_DASH_L_c
M_ser_DASH_L_e
M_ser_DASH_L_m
M_ser_DASH_L_x
DB00133

> <Synonyms>
L-Serine
 L-2-Amino-3-hydroxypropionic acid
 L-3-Hydroxy-alanine
 Serine
L-Serine
L-Serine
L-Serine
L-Serine
L-Serine
L-Serine
L-Serine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Serine

> <Canonical_Smiles>
N[C@@H](CO)C(=O)O

> <MMDid>
609

> <Molecular_Formula>
C3H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.042594

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   -1.3586    0.2966    0.0000 N   0  3
   -0.7759   -0.2897    0.0000 C   0  0
   -2.0724    0.7069    0.0000 C   0  0
   -0.9759    1.0345    0.0000 C   0  0
   -0.0379    0.0828    0.0000 C   0  0
   -0.9069   -1.1035    0.0000 C   0  0
   -2.7862    0.2931    0.0000 C   0  0
   -0.1621    0.9000    0.0000 S   0  0
    0.6966   -0.2931    0.0000 C   0  0
   -2.7862   -0.5345    0.0000 C   0  0
   -3.5103    0.7069    0.0000 C   0  0
    1.3897    0.1517    0.0000 C   0  0
   -3.5103   -0.9586    0.0000 N   0  0
   -2.0724   -0.9517    0.0000 N   0  0
   -4.2241    0.2931    0.0000 N   0  0
    2.1241   -0.2241    0.0000 O   0  0
   -4.2241   -0.5345    0.0000 C   0  0
    2.8172    0.2207    0.0000 P   0  0
   -4.9379   -0.9483    0.0000 C   0  0
    3.5483   -0.1552    0.0000 O   0  0
    3.0690   -0.5655    0.0000 O   0  0
    2.7759    1.0448    0.0000 O   0  0
    4.2448    0.2897    0.0000 P   0  0
    4.9759   -0.0862    0.0000 O   0  0
    4.4966   -0.4931    0.0000 O   0  0
    4.2034    1.1138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 18 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
  5  8  1  0
 15 17  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C00068
HMDB01372
THIAMINE-PYROPHOSPHATE

> <Synonyms>
Thiamin diphosphate
 Thiamine diphosphate
 Thiamin pyrophosphate
 TPP
 ThPP
Thiamine pyrophosphate
thiamine diphosphate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Thiamin diphosphate

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

> <MMDid>
610

> <Molecular_Formula>
C12H19N4O7P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
425.04552

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Cu  0  0
M  END
> <Source_Id>
C00070
HMDB00657

> <Synonyms>
Copper
 Cu+
 Cu2+
 Cu(II)
Copper

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Copper

> <Canonical_Smiles>
[Cu]

> <MMDid>
611

> <Molecular_Formula>
Cu

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.9296011

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   27.6131  -18.0776    0.0000 C   0  0  2  0  0  0
   28.0612  -19.3988    0.0000 C   0  0
   28.7480  -17.2626    0.0000 O   0  0
   29.4640  -19.3988    0.0000 C   0  0
   29.8831  -18.0950    0.0000 C   0  0
   30.2963  -20.5281    0.0000 O   0  0
   30.8668  -17.0997    0.0000 O   0  0
   26.4054  -17.3804    0.0000 C   0  0
   25.1976  -18.0776    0.0000 C   0  0
   27.2453  -20.5374    0.0000 O   0  0
   26.4051  -15.9691    0.0000 O   0  0
   23.9640  -17.3655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  4  5  1  0
  1  8  1  1
  8  9  1  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C00072

> <Synonyms>
Ascorbate
 Ascorbic acid
 L-Ascorbate
 L-Ascorbic acid
 Vitamin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ascorbate

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=O)C(=C1O)O

> <MMDid>
612

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   24.5047  -19.4197    0.0000 C   0  0  2  0  0  0
   23.3598  -18.6719    0.0000 C   0  0
   25.7313  -18.7361    0.0000 C   0  0
   24.5455  -20.8273    0.0000 N   0  0
   22.1332  -19.3553    0.0000 O   0  0
   23.3772  -17.2641    0.0000 O   0  0
   26.9405  -19.4546    0.0000 C   0  0
   28.1672  -18.7712    0.0000 S   0  0
   29.3647  -19.4896    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C00073
HMDB00696
C00073
M_met_DASH_L_c
M_met_DASH_L_e
DB00134

> <Synonyms>
L-Methionine
 Methionine
 L-2-Amino-4methylthiobutyric acid
L-Methionine
L-Methionine
L-Methionine
L-Methionine
L-Methionine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Methionine

> <Canonical_Smiles>
CSCC[C@H](N)C(=O)O

> <MMDid>
613

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   23.3383  -16.8664    0.0000 P   0  0
   21.9421  -16.8599    0.0000 O   0  0
   24.6773  -16.8664    0.0000 O   0  0
   23.3254  -18.4090    0.0000 O   0  0
   23.3254  -15.4003    0.0000 O   0  0
   20.7261  -16.1716    0.0000 C   0  0
   20.7261  -14.7689    0.0000 C   0  0
   19.5165  -16.8664    0.0000 C   0  0
   21.9421  -14.0741    0.0000 O   0  0
   19.5102  -14.0741    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C00074
HMDB00263
PHOSPHO-ENOL-PYRUVATE
DB01819

> <Synonyms>
Phosphoenolpyruvate
 Phosphoenolpyruvic acid
 PEP
Phosphoenolpyruvic acid
phosphoenolpyruvate
Phosphoenolpyruvate

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphoenolpyruvate

> <Canonical_Smiles>
OC(=O)C(=C)OP(=O)(O)O

> <MMDid>
614

> <Molecular_Formula>
C3H5O6P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.982377

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    2.0690    0.1793    0.0000 C   0  0  2  0  0  0
    2.8586    0.4379    0.0000 N   0  0
    1.4241    0.6517    0.0000 O   0  0
    1.8276   -0.6310    0.0000 C   0  0  1  0  0  0
    3.4828   -0.1138    0.0000 C   0  0
    3.0345    1.2483    0.0000 C   0  0
    0.7517    0.1586    0.0000 C   0  0  1  0  0  0
    0.9966   -0.6310    0.0000 C   0  0  1  0  0  0
    2.3138   -1.2966    0.0000 O   0  0
    4.2724    0.1483    0.0000 N   0  0
    3.3172   -0.9207    0.0000 O   0  0
    3.8138    1.5138    0.0000 C   0  0
   -0.0379    0.4138    0.0000 C   0  0
    0.5069   -1.2931    0.0000 O   0  0
    4.4414    0.9586    0.0000 C   0  0
   -0.6241   -0.1621    0.0000 O   0  0
    5.2276    1.2172    0.0000 O   0  0
   -1.4483   -0.1621    0.0000 P   0  0
   -2.2724   -0.1621    0.0000 O   0  0
   -1.4517   -0.9862    0.0000 O   0  0
   -1.4517    0.6621    0.0000 O   0  0
   -3.1000   -0.1586    0.0000 P   0  0
   -3.9241   -0.1586    0.0000 O   0  0
   -3.1034   -0.9828    0.0000 O   0  0
   -3.1034    0.6690    0.0000 O   0  0
   -4.7483   -0.1517    0.0000 P   0  0
   -4.7517   -0.9793    0.0000 O   0  0
   -5.5724   -0.1483    0.0000 O   0  0
   -4.7517    0.6724    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00075
HMDB00285

> <Synonyms>
UTP
 Uridine 5'-triphosphate
 Uridine triphosphate
Uridine triphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
UTP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
615

> <Molecular_Formula>
C9H15N2O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.968534

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C00076
CA+2
M_ca2_c
M_ca2_e

> <Synonyms>
Calcium
 Ca2+
Ca2+
Calcium
Calcium

> <Source>
KEGG_Compound
BioCyc
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Calcium

> <Canonical_Smiles>
[Ca+2]

> <MMDid>
616

> <Molecular_Formula>
Ca

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
39.9636892

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   -0.4793   -0.1828    0.0000 C   0  0  2  0  0  0
   -1.1966    0.2276    0.0000 C   0  0
    0.2379    0.2276    0.0000 C   0  0
   -0.4793   -1.0138    0.0000 N   0  0
   -1.9172   -0.1828    0.0000 O   0  0
   -1.1966    1.0586    0.0000 O   0  0
    0.9586   -0.1828    0.0000 C   0  0
    1.6759    0.2276    0.0000 C   0  0
    2.3966   -0.1828    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C00077
HMDB00214
C00515
DB00129

> <Synonyms>
L-Ornithine
 (S)-2,5-Diaminovaleric acid
 (S)-2,5-Diaminopentanoic acid
 (S)-2,5-Diaminopentanoate
Ornithine
D-Ornithine
L-Ornithine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Ornithine

> <Canonical_Smiles>
NCCC[C@H](N)C(=O)O

> <MMDid>
617

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   24.6224  -17.1326    0.0000 C   0  0
   22.2950  -17.1617    0.0000 C   0  0
   24.6399  -18.4682    0.0000 C   0  0
   25.7656  -16.4560    0.0000 C   0  0
   21.1400  -16.4851    0.0000 C   0  0
   22.3125  -18.5033    0.0000 C   0  0
   23.4791  -19.1565    0.0000 N   0  0
   25.8006  -19.1215    0.0000 C   0  0
   26.9263  -17.1033    0.0000 C   0  0
   19.9736  -17.1617    0.0000 C   0  0  1  0  0  0
   26.9439  -18.4391    0.0000 C   0  0
   18.8128  -16.4851    0.0000 C   0  0
   19.9736  -18.5033    0.0000 N   0  0
   17.6521  -17.1617    0.0000 O   0  0
   18.8128  -15.1493    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C00078
HMDB00929
C00078
M_trp_DASH_L_c
M_trp_DASH_L_e
DB00150

> <Synonyms>
L-Tryptophan
 Tryptophan
 (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
L-Tryptophan
L-Tryptophan
L-Tryptophan
L-Tryptophan
L-Tryptophan

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Tryptophan

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
618

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   25.7713  -19.2102    0.0000 C   0  0
   25.7713  -20.6151    0.0000 C   0  0
   26.9880  -21.3176    0.0000 C   0  0
   28.2047  -20.6151    0.0000 C   0  0
   28.2047  -19.2102    0.0000 C   0  0
   26.9880  -18.5078    0.0000 C   0  0
   24.5547  -18.5078    0.0000 C   0  0
   23.3550  -19.2006    0.0000 C   0  0  1  0  0  0
   22.1634  -18.5127    0.0000 C   0  0
   20.9680  -19.2031    0.0000 O   0  0
   22.1632  -17.1031    0.0000 O   0  0
   23.3549  -20.6148    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  6
M  END
> <Source_Id>
C00079
HMDB00159
C00079
M_phe_DASH_L_c
M_phe_DASH_L_e
M_phe_DASH_L_m
DB00120

> <Synonyms>
L-Phenylalanine
 (S)-alpha-Amino-beta-phenylpropionic acid
L-Phenylalanine
L-Phenylalanine
L-Phenylalanine
L-Phenylalanine
L-Phenylalanine
L-Phenylalanine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Phenylalanine

> <Canonical_Smiles>
N[C@@H](Cc1ccccc1)C(=O)O

> <MMDid>
619

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   24.9925  -19.1325    0.0000 H   0  3
M  CHG  1   1   1
M  END
> <Source_Id>
C00080
HMDB01362
HMDB02215
HMDB06548
HMDB06606
HMDB06752
HMDB10204
HMDB10207
HMDB10211
HMDB10316
HMDB11197
PROTON
LMSP0501AA00

> <Synonyms>
H+
Hydrogen
4a-Carbinolamine tetrahydrobiopterin
Ecgonine
3'-Sialyl-3-fucosyllactose
Dihydroceramide
14,15-DiHETE
15(S)-HETRE
17,18-DiHETE
Acetaminophen glucuronide
Disialyltetraose
H+
LMSP0501AA00

> <Source>
KEGG_Compound
HMDB
HMDB
HMDB
HMDB
HMDB
HMDB
HMDB
HMDB
HMDB
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
H+

> <Canonical_Smiles>
.

> <MMDid>
620

> <Molecular_Formula>
H

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1.008374

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   28.6360  -15.8923    0.0000 N   0  0
   27.3157  -15.4691    0.0000 C   0  0
   27.5998  -17.9139    0.0000 C   0  0  2  0  0  0
   29.4444  -14.7869    0.0000 C   0  0
   27.3157  -14.0794    0.0000 C   0  0
   26.1153  -16.1766    0.0000 N   0  0
   26.4691  -17.0800    0.0000 O   0  0
   27.1830  -19.1963    0.0000 C   0  0  1  0  0  0
   28.6422  -13.6560    0.0000 N   0  0
   26.1153  -13.3971    0.0000 C   0  0
   24.9214  -15.4691    0.0000 C   0  0
   25.3510  -17.8822    0.0000 C   0  0  1  0  0  0
   25.7869  -19.1963    0.0000 C   0  0  1  0  0  0
   27.9979  -20.3082    0.0000 O   0  0
   24.9214  -14.0794    0.0000 N   0  0
   26.1091  -12.1599    0.0000 O   0  0
   24.0560  -17.4779    0.0000 C   0  0
   25.0035  -20.3208    0.0000 O   0  0
   23.0325  -18.0845    0.0000 O   0  0
   21.6554  -18.0845    0.0000 P   0  0
   20.2783  -18.0845    0.0000 O   0  0
   21.6554  -16.5674    0.0000 O   0  0
   21.6491  -19.4554    0.0000 O   0  0
   18.9074  -18.0845    0.0000 P   0  0
   17.5303  -18.0845    0.0000 O   0  0
   18.9074  -16.5674    0.0000 O   0  0
   18.9074  -19.4554    0.0000 O   0  0
   16.1594  -18.0845    0.0000 P   0  0
   14.7823  -18.0845    0.0000 O   0  0
   16.1594  -16.5674    0.0000 O   0  0
   16.1594  -19.4554    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00081

> <Synonyms>
ITP
 Inosine 5'-triphosphate
 Inosine triphosphate
 Inosine tripolyphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ITP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
621

> <Molecular_Formula>
C10H15N4O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.979767

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   22.8608  -17.1713    0.0000 C   0  0
   22.8608  -18.5742    0.0000 C   0  0
   24.0756  -19.2756    0.0000 C   0  0
   25.2906  -18.5742    0.0000 C   0  0
   25.2906  -17.1713    0.0000 C   0  0
   24.0756  -16.4699    0.0000 C   0  0
   21.6459  -16.4699    0.0000 C   0  0
   26.5242  -19.2866    0.0000 O   0  0
   20.4479  -17.1617    0.0000 C   0  0  1  0  0  0
   19.2581  -16.4748    0.0000 C   0  0
   18.0645  -17.1642    0.0000 O   0  0
   19.2579  -15.0672    0.0000 O   0  0
   20.4478  -18.5739    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  6
M  END
> <Source_Id>
C00082
HMDB00158
C00082
M_tyr_DASH_L_c
M_tyr_DASH_L_e
M_tyr_DASH_L_m
DB00135

> <Synonyms>
L-Tyrosine
 (S)-3-(p-Hydroxyphenyl)alanine
 (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
 Tyrosine
L-Tyrosine
L-Tyrosine
L-Tyrosine
L-Tyrosine
L-Tyrosine
L-Tyrosine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
622

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6931    3.1172    0.0000 N   0  0
    0.4207    1.3621    0.0000 C   0  0  2  0  0  0
   -0.6069    3.1172    0.0000 C   0  0
    0.7034    3.8759    0.0000 C   0  0
   -0.2000    1.8103    0.0000 O   0  0
    0.1931    0.6586    0.0000 C   0  0  1  0  0  0
   -0.6069    3.8759    0.0000 C   0  0
   -1.2655    2.7310    0.0000 N   0  0
    0.0483    4.2552    0.0000 N   0  0
   -0.8103    1.3724    0.0000 C   0  0  1  0  0  0
   -0.5724    0.6586    0.0000 C   0  0  1  0  0  0
    0.6345    0.0517    0.0000 O   0  0
   -1.2655    4.2483    0.0000 C   0  0
   -1.9172    3.1172    0.0000 C   0  0
   -1.5138    1.5931    0.0000 C   0  0
   -0.9552    0.1207    0.0000 O   0  0
   -1.9172    3.8759    0.0000 N   0  0
   -1.2690    5.0000    0.0000 N   0  0
   -2.5379    1.1103    0.0000 O   0  0
   -1.7552    0.1276    0.0000 P   0  0
   -3.7345    1.0966    0.0000 P   0  0
   -1.6965    0.8379    0.0000 O   0  0
   -2.4862    0.1069    0.0000 O   0  0
   -1.7586   -0.6276    0.0000 O   0  0
   -3.7345   -0.4897    0.0000 O   0  0
   -3.7448    1.8310    0.0000 O   0  0
   -4.4897    1.1103    0.0000 O   0  0
   -3.7310   -2.0207    0.0000 P   0  0
   -2.8966   -2.0207    0.0000 O   0  0
   -3.7448   -2.9069    0.0000 O   0  0
   -4.4276   -2.0241    0.0000 O   0  0
   -2.3034   -1.6310    0.0000 C   0  0
   -1.6517   -2.0069    0.0000 C   0  0
   -1.0035   -1.6310    0.0000 C   0  0
   -1.6655   -2.5931    0.0000 C   0  0
   -1.6655   -1.1241    0.0000 C   0  0
   -0.3552   -2.0069    0.0000 C   0  0
   -1.0035   -0.8828    0.0000 O   0  0
    0.2966   -1.6310    0.0000 N   0  0
   -0.3552   -2.7552    0.0000 O   0  0
    0.9448   -2.0069    0.0000 C   0  0
    1.5931   -1.6310    0.0000 C   0  0
    2.2448   -2.0069    0.0000 C   0  0
    2.8931   -1.6310    0.0000 N   0  0
    2.2448   -2.7552    0.0000 O   0  0
    3.5414   -2.0069    0.0000 C   0  0
    4.1931   -1.6310    0.0000 C   0  0
    4.8414   -2.0069    0.0000 S   0  0
    5.4931   -1.6310    0.0000 C   0  0
    6.1414   -2.0069    0.0000 C   0  0
    5.4931   -0.8793    0.0000 O   0  0
    6.7897   -1.6310    0.0000 C   0  0
    7.4379   -2.0069    0.0000 O   0  0
    6.7897   -0.8793    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00083
C03188
HMDB01175

> <Synonyms>
Malonyl-CoA
 Malonyl coenzyme A
omega-Carboxyacyl-CoA
Malonyl-CoA

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Malonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

> <MMDid>
623

> <Molecular_Formula>
C24H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.11561

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -0.0103    0.3241    0.0000 C   0  0  1  0  0  0
    0.6552    0.8034    0.0000 O   0  0
    0.2552   -0.4586    0.0000 C   0  0  2  0  0  0
   -0.8000    0.5724    0.0000 C   0  0
    1.3448    0.3069    0.0000 C   0  0  3  0  0  0
    1.0931   -0.4586    0.0000 C   0  0  1  0  0  0
   -0.2241   -1.1379    0.0000 O   0  0
   -1.2966   -0.0931    0.0000 O   0  0
    1.9241    0.9000    0.0000 C   0  0
    2.1000    0.0310    0.0000 O   0  0
    1.5793   -1.1345    0.0000 O   0  0
   -2.1276   -0.0897    0.0000 P   0  0
    2.7207    0.6931    0.0000 O   0  0
   -2.9517   -0.0828    0.0000 O   0  0
   -2.1310   -0.9138    0.0000 O   0  0
   -2.1310    0.7379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  4
  5 10  1  0
  6 11  1  1
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
  5  6  1  0
M  END
> <Source_Id>
C00085

> <Synonyms>
D-Fructose 6-phosphate
 D-Fructose 6-phosphoric acid
 Neuberg ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fructose 6-phosphate

> <Canonical_Smiles>
OCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
624

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    4.9583  -12.2167    0.0000 S   0  0  0  0  0 15
M  END
> <Source_Id>
C00087

> <Synonyms>
Sulfur
 S
 Sulfur, precipitated

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfur

> <Canonical_Smiles>
[S]

> <MMDid>
625

> <Molecular_Formula>
S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
31.972071

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.0183  -16.5631    0.0000 N   0  0
   20.7469  -15.8076    0.0000 O   0  0
   23.3848  -15.7838    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
M  END
> <Source_Id>
C00088
HMDB02786

> <Synonyms>
Nitrite
Nitrite

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nitrite

> <Canonical_Smiles>
ON=O

> <MMDid>
626

> <Molecular_Formula>
HNO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
47.000729

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   27.5095  -14.6890    0.0000 C   0  0  2  0  0  0
   26.4715  -15.6160    0.0000 O   0  0
   28.6757  -13.8492    0.0000 O   0  0
   27.9351  -15.9892    0.0000 C   0  0  2  0  0  0
   26.5299  -13.6918    0.0000 C   0  0
   25.2645  -16.3158    0.0000 C   0  0  1  0  0  0
   29.8012  -14.6656    0.0000 C   0  0  1  0  0  0
   29.3521  -15.9892    0.0000 C   0  0  1  0  0  0
   27.1130  -17.1263    0.0000 O   0  0
   25.2528  -14.2748    0.0000 O   0  0
   24.0400  -15.6160    0.0000 O   0  0
   25.2645  -17.7153    0.0000 C   0  0  1  0  0  0
   31.1365  -14.2457    0.0000 C   0  0
   30.1628  -17.1322    0.0000 O   0  0
   22.8387  -16.3217    0.0000 C   0  0  1  0  0  0
   24.0400  -18.4150    0.0000 C   0  0  2  0  0  0
   26.4656  -18.4150    0.0000 O   0  0
   31.9762  -15.3711    0.0000 O   0  0
   22.8387  -17.7153    0.0000 C   0  0  2  0  0  0
   21.6259  -15.6160    0.0000 C   0  0
   24.0400  -19.8145    0.0000 O   0  0
   21.6259  -18.4150    0.0000 O   0  0
   20.5586  -16.5258    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  1
 19 22  1  6
 20 23  1  0
  7  8  1  0
 16 19  1  0
M  END
> <Source_Id>
C00089
HMDB00258
C00089
M_sucr_e

> <Synonyms>
Sucrose
 Cane sugar
 Saccharose
 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside
Sucrose
Sucrose
Sucrose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sucrose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
627

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.4931    0.0966    0.0000 C   0  0
   -0.1655    0.4724    0.0000 C   0  0
    0.4931   -0.6621    0.0000 C   0  0
    1.1414    0.4759    0.0000 O   0  0
   -0.8138    0.0966    0.0000 C   0  0
   -0.1655    1.2241    0.0000 O   0  0
   -0.1655   -1.0448    0.0000 C   0  0
   -0.8138   -0.6621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C00090
C01785
C15571
HMDB00957
CATECHOL
DB02232

> <Synonyms>
Catechol
 1,2-Benzenediol
 o-Benzenediol
 1,2-Dihydroxybenzene
 Brenzcatechin
 Pyrocatechol
Benzenediol
Catechol
Pyrocatechol
catechol
1,2-Dihydroxybenzene

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Catechol

> <Canonical_Smiles>
Oc1ccccc1O

> <MMDid>
628

> <Molecular_Formula>
C6H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03678

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.4931    2.2345    0.0000 N   0  0
   -0.3552    1.6586    0.0000 C   0  0  1  0  0  0
    1.7759    2.2345    0.0000 C   0  0
    0.4931    2.9759    0.0000 C   0  0
   -0.5793    0.9724    0.0000 C   0  0  1  0  0  0
   -0.9621    2.0966    0.0000 O   0  0
    1.7759    2.9759    0.0000 C   0  0
    2.4069    1.8621    0.0000 N   0  0
    1.1345    3.3483    0.0000 N   0  0
   -1.3241    0.9724    0.0000 C   0  0  1  0  0  0
   -0.1483    0.3793    0.0000 O   0  0
   -1.5586    1.6690    0.0000 C   0  0  1  0  0  0
    2.4069    3.3414    0.0000 C   0  0
    3.0517    2.2345    0.0000 C   0  0
   -1.7517    0.3793    0.0000 O   0  0
   -2.2414    1.8862    0.0000 C   0  0
    3.0517    2.9759    0.0000 N   0  0
    2.4069    4.0724    0.0000 N   0  0
   -2.4793    0.4517    0.0000 P   0  0
   -3.2448    1.4138    0.0000 O   0  0
   -2.4207    1.1483    0.0000 O   0  0
   -3.1931    0.4345    0.0000 O   0  0
   -2.4828   -0.2828    0.0000 O   0  0
   -4.4103    1.4000    0.0000 P   0  0
   -4.4103   -0.1310    0.0000 O   0  0
   -4.4207    2.1138    0.0000 O   0  0
   -5.0966    1.3966    0.0000 O   0  0
   -4.4103   -1.7517    0.0000 P   0  0
   -3.6483   -1.7379    0.0000 O   0  0
   -4.4241   -2.6345    0.0000 O   0  0
   -5.1552   -1.7552    0.0000 O   0  0
   -3.0172   -1.3724    0.0000 C   0  0
   -2.3828   -1.7379    0.0000 C   0  0
   -1.7517   -1.3724    0.0000 C   0  0
   -2.3828   -2.4690    0.0000 C   0  0
   -2.3931   -0.9276    0.0000 C   0  0
   -1.1172   -1.7379    0.0000 C   0  0
   -1.7517   -0.6414    0.0000 O   0  0
   -0.4828   -1.3724    0.0000 N   0  0
   -1.1172   -2.4690    0.0000 O   0  0
    0.1517   -1.7379    0.0000 C   0  0
    0.7862   -1.3724    0.0000 C   0  0
    1.4172   -1.7379    0.0000 C   0  0
    2.0517   -1.3724    0.0000 N   0  0
    1.4172   -2.4690    0.0000 O   0  0
    2.6862   -1.7379    0.0000 C   0  0
    3.3207   -1.3724    0.0000 C   0  0
    3.9517   -1.7379    0.0000 S   0  0
    4.5862   -1.3724    0.0000 C   0  0
    5.2207   -1.7379    0.0000 C   0  0
    4.5862   -0.6379    0.0000 O   0  0
    5.8552   -1.3724    0.0000 C   0  0
    6.4897   -1.7379    0.0000 C   0  0
    6.4862   -2.4690    0.0000 O   0  0
    7.1207   -1.3690    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00091
HMDB01022

> <Synonyms>
Succinyl-CoA
 Succinyl coenzyme A
Succinyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

> <MMDid>
629

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.3430  -14.1341    0.0000 P   0  0
   20.7322  -14.1341    0.0000 O   0  0
   17.9537  -14.1240    0.0000 O   0  0
   19.3227  -15.5132    0.0000 O   0  0
   19.3227  -12.7450    0.0000 O   0  0
   21.2728  -15.4022    0.0000 C   0  0
   22.7023  -16.1750    0.0000 C   0  0  2  0  0  0
   22.7176  -17.5492    0.0000 C   0  0  2  0  0  0
   23.8997  -15.4728    0.0000 O   0  0
   23.9249  -18.2361    0.0000 C   0  0  1  0  0  0
   21.5355  -18.2614    0.0000 O   0  0
   25.1121  -16.1498    0.0000 C   0  0  3  0  0  0
   25.1221  -17.5339    0.0000 C   0  0  2  0  0  0
   23.9350  -19.6904    0.0000 O   0  0
   26.3042  -15.4476    0.0000 O   0  0
   26.3295  -18.2210    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  4
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C00092
HMDB01401

> <Synonyms>
D-Glucose 6-phosphate
 Glucose 6-phosphate
 Robison ester
Glucose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucose 6-phosphate

> <Canonical_Smiles>
OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
630

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    9.9288   -8.7944    0.0000 P   0  0
    9.9288   -9.5426    0.0000 O   0  0
    9.9253   -8.0393    0.0000 O   0  0
    9.1806   -8.7772    0.0000 O   0  0
   10.6845   -8.7909    0.0000 O   0  0
    9.0978   -9.9169    0.0000 C   0  0
    8.2669   -9.5087    0.0000 C   0  0  1  0  0  0
    7.4740   -9.8790    0.0000 C   0  0
    8.2194   -8.7427    0.0000 O   0  0
    6.6397   -9.4432    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
M  END
> <Source_Id>
C00093
HMDB00126
HMDB02722

> <Synonyms>
sn-Glycerol 3-phosphate
 Glycerophosphoric acid
 D-Glycerol 1-phosphate
 Glycerol-3-phosphate
Glyceryl phosphate
Glycerol-3-phosphate

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
sn-Glycerol 3-phosphate

> <Canonical_Smiles>
OC[C@@H](O)COP(=O)(O)O

> <MMDid>
631

> <Molecular_Formula>
C3H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.013677

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    4.9250  -12.0541    0.0000 S   0  0
    5.6422  -11.6403    0.0000 O   0  0
    4.9250  -12.8782    0.0000 O   0  0
    4.2078  -11.6403    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C00094
HMDB03008

> <Synonyms>
Sulfite
Bisulfite

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sulfite

> <Canonical_Smiles>
OS(=O)O

> <MMDid>
632

> <Molecular_Formula>
H2O3S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
81.972466

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   23.3627  -14.9099    0.0000 C   0  0  3  0  0  0
   22.9367  -16.2051    0.0000 C   0  0  2  0  0  0
   22.2017  -14.0699    0.0000 O   0  0
   24.3427  -13.9064    0.0000 C   0  0
   24.6461  -15.3767    0.0000 O   0  0
   21.5250  -16.2051    0.0000 C   0  0  1  0  0  0
   23.7592  -17.3485    0.0000 O   0  0
   21.0699  -14.8808    0.0000 C   0  0  1  0  0  0
   25.6204  -14.4957    0.0000 O   0  0
   20.7082  -17.3544    0.0000 O   0  0
   19.7338  -14.4607    0.0000 C   0  0
   18.8938  -15.5866    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  6
  8 11  1  1
 11 12  1  0
  6  8  1  0
M  END
> <Source_Id>
C00095
C00095
M_fru_c
M_fru_e

> <Synonyms>
D-Fructose
 Levulose
 Fruit sugar
 D-arabino-Hexulose
D-Fructose
D-Fructose
D-Fructose

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Fructose

> <Canonical_Smiles>
OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O

> <MMDid>
633

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
    3.4345    1.3000    0.0000 N   0  0
    2.7138    1.5310    0.0000 C   0  0
    3.4310   -0.1931    0.0000 C   0  0  2  0  0  0
    3.8759    1.9035    0.0000 C   0  0
    2.7138    2.2862    0.0000 C   0  0
    2.0586    1.1448    0.0000 N   0  0
    2.8103    0.2552    0.0000 O   0  0
    3.2034   -0.9000    0.0000 C   0  0  1  0  0  0
    3.4379    2.5207    0.0000 N   0  0
    2.0586    2.6621    0.0000 C   0  0
    1.4069    1.5310    0.0000 C   0  0
    2.2069   -0.1828    0.0000 C   0  0  1  0  0  0
    2.4517   -0.9000    0.0000 C   0  0  1  0  0  0
    3.6483   -1.5035    0.0000 O   0  0
    1.4069    2.2862    0.0000 N   0  0
    2.0552    3.4138    0.0000 O   0  0
    0.7552    1.1586    0.0000 N   0  0
    1.4931    0.0448    0.0000 C   0  0
    2.0207   -1.5103    0.0000 O   0  0
    0.8414   -0.3241    0.0000 O   0  0
    0.0897   -0.3241    0.0000 P   0  0
   -0.6586   -0.3241    0.0000 O   0  0
    0.0828   -1.1552    0.0000 O   0  0
    0.0966    0.4241    0.0000 O   0  0
   -1.4103   -0.3241    0.0000 P   0  0
   -2.1586   -0.3276    0.0000 O   0  0
   -1.4172   -1.1000    0.0000 O   0  0
   -1.4034    0.4241    0.0000 O   0  0
   -2.8103   -0.7000    0.0000 C   0  0  1  0  0  0
   -3.4621   -0.3276    0.0000 O   0  0
   -2.8103   -1.4483    0.0000 C   0  0  2  0  0  0
   -4.1138   -0.7000    0.0000 C   0  0  1  0  0  0
   -3.4621   -1.8276    0.0000 C   0  0  2  0  0  0
   -2.1586   -1.8276    0.0000 O   0  0
   -4.1138   -1.4483    0.0000 C   0  0  2  0  0  0
   -4.7552   -0.3276    0.0000 C   0  0
   -3.4621   -2.5759    0.0000 O   0  0
   -4.7552   -1.8276    0.0000 O   0  0
   -5.3310   -0.8103    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  1
 33 37  1  1
 35 38  1  6
 36 39  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 35  1  0
M  END
> <Source_Id>
C00096
HMDB01163

> <Synonyms>
GDP-mannose
 GDP-D-mannose
Guanosine diphosphate mannose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
GDP-mannose

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
634

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   24.5141  -15.4370    0.0000 C   0  0  2  0  0  0
   23.3459  -14.6895    0.0000 C   0  0
   25.7289  -14.7361    0.0000 C   0  0
   24.5609  -16.8388    0.0000 N   0  0
   22.1311  -15.3436    0.0000 O   0  0
   23.3459  -13.2877    0.0000 O   0  0
   26.9438  -15.4838    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00097
HMDB00574
C00097
M_cys_DASH_L_c
M_cys_DASH_L_e
M_cys_DASH_L_m
DB00151

> <Synonyms>
L-Cysteine
 L-2-Amino-3-mercaptopropionic acid
L-Cysteine
L-Cysteine
L-Cysteine
L-Cysteine
L-Cysteine
L-Cysteine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Cysteine

> <Canonical_Smiles>
N[C@@H](CS)C(=O)O

> <MMDid>
635

> <Molecular_Formula>
C3H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.01975

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
    0.9690    3.0621    0.0000 N   0  0
    0.6931    1.3069    0.0000 C   0  0  2  0  0  0
   -0.3345    3.0621    0.0000 C   0  0
    0.9793    3.8172    0.0000 C   0  0
    0.0759    1.7552    0.0000 O   0  0
    0.4690    0.6034    0.0000 C   0  0  1  0  0  0
   -0.3345    3.8172    0.0000 C   0  0
   -0.9931    2.6759    0.0000 N   0  0
    0.3207    4.2000    0.0000 N   0  0
   -0.5379    1.3172    0.0000 C   0  0  1  0  0  0
   -0.2966    0.6034    0.0000 C   0  0  1  0  0  0
    0.9103   -0.0034    0.0000 O   0  0
   -0.9931    4.1931    0.0000 C   0  0
   -1.6414    3.0621    0.0000 C   0  0
   -1.2379    1.5379    0.0000 C   0  0
   -0.6828    0.0655    0.0000 O   0  0
   -1.6414    3.8172    0.0000 N   0  0
   -0.9931    4.9448    0.0000 N   0  0
   -2.2655    1.0552    0.0000 O   0  0
   -1.4793    0.0690    0.0000 P   0  0
   -3.4621    1.0414    0.0000 P   0  0
   -1.4241    0.7828    0.0000 O   0  0
   -2.2138    0.0517    0.0000 O   0  0
   -1.4862   -0.6828    0.0000 O   0  0
   -3.4621   -0.5483    0.0000 O   0  0
   -3.4724    1.7724    0.0000 O   0  0
   -4.2138    1.0552    0.0000 O   0  0
   -3.4552   -2.0759    0.0000 P   0  0
   -2.6207   -2.0759    0.0000 O   0  0
   -3.4690   -2.9621    0.0000 O   0  0
   -4.1517   -2.0793    0.0000 O   0  0
   -2.0276   -1.6862    0.0000 C   0  0
   -1.3793   -2.0621    0.0000 C   0  0
   -0.7310   -1.6862    0.0000 C   0  0
   -1.3931   -2.6483    0.0000 C   0  0
   -1.3897   -1.1793    0.0000 C   0  0
   -0.0793   -2.0621    0.0000 C   0  0
   -0.7310   -0.9379    0.0000 O   0  0
    0.5690   -1.6862    0.0000 N   0  0
   -0.0793   -2.8103    0.0000 O   0  0
    1.2172   -2.0621    0.0000 C   0  0
    1.8690   -1.6862    0.0000 C   0  0
    2.5172   -2.0621    0.0000 C   0  0
    3.1655   -1.6862    0.0000 N   0  0
    2.5172   -2.8103    0.0000 O   0  0
    3.8172   -2.0621    0.0000 C   0  0
    4.4655   -1.6862    0.0000 C   0  0
    5.1172   -2.0621    0.0000 S   0  0
    5.7655   -1.6862    0.0000 C   0  0
    6.4138   -2.0621    0.0000 C   0  0
    5.7655   -0.9345    0.0000 O   0  0
    7.0655   -1.6862    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00100
C02843
HMDB01275

> <Synonyms>
Propanoyl-CoA
 Propionyl-CoA
 Propionyl coenzyme A
Long-chain acyl-CoA
Propionyl-CoA

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Propanoyl-CoA

> <Canonical_Smiles>
CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
636

> <Molecular_Formula>
C24H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.14143

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
    6.8009   -5.0642    0.0000 C   0  0
    6.8009   -5.8418    0.0000 C   0  0
    7.4777   -4.6626    0.0000 N   0  0
    6.1281   -4.6772    0.0000 N   0  0
    7.4846   -6.2323    0.0000 N   0  0
    6.1281   -6.2358    0.0000 C   0  0
    8.4609   -5.0462    0.0000 C   0  0
    5.4582   -5.0642    0.0000 C   0  0
    8.4720   -5.8349    0.0000 C   0  0  2  0  0  0
    5.4582   -5.8418    0.0000 N   0  0
    6.1281   -7.0065    0.0000 O   0  0
    4.7992   -4.6772    0.0000 N   0  0
    9.2909   -6.2358    0.0000 C   0  0
   10.2086   -5.7473    0.0000 N   0  0
   11.3036   -6.2151    0.0000 C   0  0
   11.6279   -5.5348    0.0000 C   0  0
   11.6872   -6.8878    0.0000 C   0  0
   12.4724   -5.5451    0.0000 C   0  0
   12.4648   -6.8878    0.0000 C   0  0
   12.8595   -6.2220    0.0000 C   0  0
   13.5253   -5.8349    0.0000 C   0  0
   14.3139   -6.2427    0.0000 N   0  0
   13.5288   -5.0677    0.0000 O   0  0
   15.2626   -5.8591    0.0000 C   0  0
   15.9284   -6.2461    0.0000 C   0  0
   15.2626   -5.0884    0.0000 C   0  0
   16.5984   -5.8625    0.0000 C   0  0
   15.9319   -4.7082    0.0000 O   0  0
   14.5927   -4.7047    0.0000 O   0  0
   17.2608   -6.2496    0.0000 C   0  0
   17.2573   -7.0168    0.0000 O   0  0
   17.9307   -5.8625    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9  5  1  6
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
  7  9  1  0
  8 10  1  0
 19 20  2  0
M  END
> <Source_Id>
C00101

> <Synonyms>
Tetrahydrofolate
 5,6,7,8-Tetrahydrofolate
 Tetrahydrofolic acid
 THF
 (6S)-Tetrahydrofolate
 (6S)-Tetrahydrofolic acid
 (6S)-THFA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
637

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   20.9256  -17.5941    0.0000 C   0  0
   22.1288  -18.2853    0.0000 N   0  0
   19.7029  -18.3109    0.0000 C   0  0
   20.9256  -16.1923    0.0000 C   0  0
   23.3386  -17.5941    0.0000 C   0  0
   18.4933  -17.5941    0.0000 C   0  0
   19.7029  -15.4947    0.0000 C   0  0
   23.3386  -16.1923    0.0000 C   0  0
   24.5418  -18.3109    0.0000 C   0  0
   18.4933  -16.1923    0.0000 C   0  0
   17.2899  -18.2853    0.0000 Cl  0  0
   19.6966  -14.1694    0.0000 Cl  0  0
   24.5418  -15.4947    0.0000 C   0  0
   25.7645  -17.5941    0.0000 C   0  0
   17.2899  -15.4947    0.0000 O   0  0
   25.7645  -16.1923    0.0000 C   0  0
   26.9677  -15.4882    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 13 16  2  0
 16 17  1  0
  7 10  1  0
 14 16  1  0
M  END
> <Source_Id>
C00102

> <Synonyms>
2,6-Dichloroindophenol
 2,6-Dichlorophenolindophenol
 DCIP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichloroindophenol

> <Canonical_Smiles>
Oc1ccc(cc1)N=C2C=C(Cl)C(=O)C(=C2)Cl

> <MMDid>
638

> <Molecular_Formula>
C12H7Cl2NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.98538442

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.5127  -15.4643    0.0000 C   0  0
   21.2895  -14.7690    0.0000 O   0  0
   22.5127  -16.8615    0.0000 C   0  0  1  0  0  0
   23.7231  -14.7690    0.0000 O   0  0
   20.0725  -15.4643    0.0000 C   0  0  1  0  0  0
   21.2895  -17.5697    0.0000 C   0  0  2  0  0  0
   23.7231  -17.5697    0.0000 O   0  0
   25.1203  -14.7624    0.0000 P   0  0
   20.0725  -16.8615    0.0000 C   0  0  2  0  0  0
   18.8751  -14.7690    0.0000 C   0  0
   21.2895  -19.0366    0.0000 O   0  0
   25.1203  -13.2952    0.0000 O   0  0
   25.1203  -16.2359    0.0000 O   0  0
   26.5238  -14.7624    0.0000 O   0  0
   18.8751  -17.5697    0.0000 O   0  0
   17.7998  -15.6702    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C00103
HMDB01586

> <Synonyms>
D-Glucose 1-phosphate
 alpha-D-Glucose 1-phosphate
 Cori ester
 D-Glucose alpha-1-phosphate
Glucose 1-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
639

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   27.2982  -15.9000    0.0000 N   0  0
   25.9809  -15.4840    0.0000 C   0  0
   26.2646  -17.9169    0.0000 C   0  0  2  0  0  0
   28.1049  -14.7971    0.0000 C   0  0
   25.9809  -14.0975    0.0000 C   0  0
   24.7771  -16.1837    0.0000 N   0  0
   25.1365  -17.0913    0.0000 O   0  0
   25.8486  -19.1964    0.0000 C   0  0  1  0  0  0
   27.2982  -13.6689    0.0000 N   0  0
   24.7771  -13.4106    0.0000 C   0  0
   23.5922  -15.4840    0.0000 C   0  0
   24.0208  -17.8917    0.0000 C   0  0  1  0  0  0
   24.4556  -19.1964    0.0000 C   0  0  1  0  0  0
   26.6616  -20.3056    0.0000 O   0  0
   23.5922  -14.0975    0.0000 N   0  0
   24.7771  -12.1829    0.0000 O   0  0
   22.7288  -17.4883    0.0000 C   0  0
   23.6679  -20.3245    0.0000 O   0  0
   21.7078  -18.0933    0.0000 O   0  0
   20.3339  -18.0871    0.0000 P   0  0
   18.9600  -18.0871    0.0000 O   0  0
   20.3339  -16.5794    0.0000 O   0  0
   20.3213  -19.4610    0.0000 O   0  0
   17.5922  -18.0871    0.0000 P   0  0
   16.2183  -18.0871    0.0000 O   0  0
   17.5922  -16.5794    0.0000 O   0  0
   17.5922  -19.4610    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00104

> <Synonyms>
IDP
 Inosine 5'-diphosphate
 Inosine diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
IDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
640

> <Molecular_Formula>
C10H14N4O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.013435

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.4966    0.1207    0.0000 C   0  0  2  0  0  0
    1.2862    0.3793    0.0000 N   0  0
   -0.1483    0.5931    0.0000 O   0  0
    0.2517   -0.6897    0.0000 C   0  0  1  0  0  0
    1.9069   -0.1724    0.0000 C   0  0
    1.4586    1.1897    0.0000 C   0  0
   -0.8241    0.1000    0.0000 C   0  0  1  0  0  0
   -0.5759   -0.6897    0.0000 C   0  0  1  0  0  0
    0.7379   -1.3552    0.0000 O   0  0
    2.7000    0.0897    0.0000 N   0  0
    1.7448   -0.9793    0.0000 O   0  0
    2.2414    1.4517    0.0000 C   0  0
   -1.6103    0.3552    0.0000 C   0  0
   -1.0655   -1.3517    0.0000 O   0  0
    2.8690    0.9000    0.0000 C   0  0
   -2.1966   -0.2207    0.0000 O   0  0
    3.6552    1.1586    0.0000 O   0  0
   -3.0207   -0.2207    0.0000 P   0  0
   -3.0276   -1.0448    0.0000 O   0  0
   -3.8483   -0.2207    0.0000 O   0  0
   -3.0276    0.6034    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00105
HMDB00288

> <Synonyms>
UMP
 Uridylic acid
 Uridine monophosphate
 Uridine 5'-monophosphate
 5'Uridylic acid
Uridine 5'-monophosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
UMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
641

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1310    0.1552    0.0000 C   0  0
    0.5276   -0.2207    0.0000 C   0  0
   -0.7793   -0.2207    0.0000 C   0  0
   -0.1345    0.9034    0.0000 C   0  0
    0.5276   -0.9793    0.0000 C   0  0
    1.1759    0.1552    0.0000 N   0  0
   -0.7793   -0.9793    0.0000 C   0  0
    0.5172    1.2793    0.0000 O   0  0
   -0.7862    1.2759    0.0000 O   0  0
   -0.1310   -1.3621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 10  2  0
M  END
> <Source_Id>
C00108
HMDB01123
ANTHRANILATE
DB04056
DB04166

> <Synonyms>
Anthranilate
 Anthranilic acid
 o-Aminobenzoic acid
 Vitamin L1
 2-Aminobenzoate
2-Aminobenzoic acid
anthranilate
6-Aminobenzoic Acid
2-Aminobenzoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Anthranilate

> <Canonical_Smiles>
Nc1ccccc1C(=O)O

> <MMDid>
642

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.1561  -16.5428    0.0000 C   0  0
   23.3734  -15.8406    0.0000 C   0  0
   20.9451  -15.8406    0.0000 C   0  0
   22.2196  -18.0740    0.0000 O   0  0
   24.5844  -16.5428    0.0000 O   0  0
   23.3671  -14.5065    0.0000 O   0  0
   19.7342  -16.5428    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00109
HMDB00005
2-OXOBUTANOATE
LMFA01060002
DB04553

> <Synonyms>
2-Oxobutanoate
 2-Ketobutyric acid
 2-Oxobutyric acid
 2-Oxobutyrate
 2-Oxobutanoic acid
 alpha-Ketobutyric acid
 alpha-Ketobutyrate
2-Ketobutyric acid
2-oxobutanoate
LMFA01060002
2-Oxobutanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-Oxobutanoate

> <Canonical_Smiles>
CCC(=O)C(=O)O

> <MMDid>
643

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    1.2862    0.1483    0.0000 C   0  0  2  0  0  0
    2.0759    0.4069    0.0000 N   0  0
    0.6414    0.6207    0.0000 O   0  0
    1.0414   -0.6621    0.0000 C   0  0  1  0  0  0
    2.6966   -0.1448    0.0000 C   0  0
    2.2483    1.2172    0.0000 C   0  0
   -0.0345    0.1276    0.0000 C   0  0  1  0  0  0
    0.2138   -0.6621    0.0000 C   0  0  1  0  0  0
    1.5276   -1.3276    0.0000 O   0  0
    3.4897    0.1172    0.0000 N   0  0
    2.5345   -0.9517    0.0000 O   0  0
    3.0310    1.4793    0.0000 C   0  0
   -0.8207    0.3828    0.0000 C   0  0
   -0.2759   -1.3241    0.0000 O   0  0
    3.6586    0.9276    0.0000 C   0  0
   -1.4310   -0.1724    0.0000 O   0  0
    4.4448    1.1862    0.0000 N   0  0
   -2.2586   -0.1724    0.0000 P   0  0
   -3.0828   -0.1724    0.0000 O   0  0
   -2.2621   -0.9966    0.0000 O   0  0
   -2.2621    0.6517    0.0000 O   0  0
   -3.9069   -0.1690    0.0000 P   0  0
   -3.9103   -0.9931    0.0000 O   0  0
   -4.7310   -0.1690    0.0000 O   0  0
   -3.9103    0.6586    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00112
HMDB01546

> <Synonyms>
CDP
 Cytidine 5'-diphosphate
 Cytidine diphosphate
CDP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CDP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
644

> <Molecular_Formula>
C9H15N3O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.018186

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    7.0481   -8.6854    0.0000 C   0  0
    7.7618   -9.0802    0.0000 N   0  0
    8.4484   -7.8426    0.0000 C   0  0
    7.7305   -7.4478    0.0000 C   0  0
    7.0334   -7.8673    0.0000 C   0  0
    9.1294   -7.4528    0.0000 C   0  0
    9.1341   -6.6493    0.0000 C   0  0
    9.8240   -7.8458    0.0000 C   0  0
    8.4478   -6.2475    0.0000 C   0  0
    9.8290   -6.2521    0.0000 N   0  0
   10.5189   -7.4531    0.0000 C   0  0
    9.8151   -8.6399    0.0000 C   0  0
    7.7533   -6.6493    0.0000 C   0  0
    8.4478   -5.4550    0.0000 O   0  0
   10.5235   -6.6543    0.0000 C   0  0
    9.1291   -9.0369    0.0000 O   0  0
   10.5052   -9.0418    0.0000 O   0  0
    7.0631   -6.2521    0.0000 O   0  0
   11.2051   -6.2616    0.0000 C   0  0
   11.8952   -6.6635    0.0000 O   0  0
   11.2140   -5.4742    0.0000 O   0  0
    6.3496   -9.1067    0.0000 C   0  0
    5.6360   -8.7115    0.0000 O   0  0
    6.3646   -9.9232    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  6  3  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  4 13  1  0
  9 14  2  0
 10 15  2  0
 12 16  1  0
 12 17  2  0
 13 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
  9 13  1  0
 11 15  1  0
  5  1  2  0
  1 22  1  0
  2  3  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C00113
PQQ
DB03205

> <Synonyms>
PQQ
 Pyrrolo-quinoline quinone
 Pyrroloquinoline-quinone
 Pyrroloquinoline quinone
 4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9- tricarboxylate
pyrroloquinoline quinone
Pyrroloquinoline Quinone

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
PQQ

> <Canonical_Smiles>
OC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c3cc([nH]c23)C(=O)O

> <MMDid>
645

> <Molecular_Formula>
C14H6N2O8

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.012418

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
M  CHG  1   1  -1
M  END
> <Source_Id>
C00115
C00698
CL-
C00698
M_cl_c
M_cl_e

> <Synonyms>
Chloride
 Chloride ion
Cl-
chloride
Cl-
Chloride
Chloride

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Chloride

> <Canonical_Smiles>
[Cl-]

> <MMDid>
646

> <Molecular_Formula>
Cl

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
34.96830371

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   19.2239  -16.0492    0.0000 P   0  0
   20.6261  -16.0492    0.0000 O   0  0
   17.8280  -16.0492    0.0000 O   0  0
   19.2239  -17.5151    0.0000 O   0  0
   19.2175  -14.5770    0.0000 O   0  0
   21.4689  -14.9428    0.0000 C   0  0
   22.7939  -15.3545    0.0000 C   0  0  2  0  0  0
   23.2377  -16.6926    0.0000 C   0  0  2  0  0  0
   23.9260  -14.5377    0.0000 O   0  0
   24.6593  -16.6926    0.0000 C   0  0  2  0  0  0
   22.4337  -17.8310    0.0000 O   0  0
   25.0838  -15.3739    0.0000 C   0  0  3  0  0  0
   25.4890  -17.8118    0.0000 O   0  0
   26.4854  -14.8794    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  6
 12 14  1  4
 10 12  1  0
M  END
> <Source_Id>
C00117

> <Synonyms>
D-Ribose 5-phosphate
 Ribose 5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ribose 5-phosphate

> <Canonical_Smiles>
OC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
647

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.3673  -17.8271    0.0000 P   0  0
   21.9627  -17.8657    0.0000 O   0  0
   23.4124  -19.2694    0.0000 O   0  0
   24.6768  -17.8584    0.0000 O   0  0
   23.3987  -16.4547    0.0000 O   0  0
   20.7579  -17.1763    0.0000 C   0  0
   20.7579  -15.5618    0.0000 C   0  0  2  0  0  0
   20.7579  -14.0237    0.0000 C   0  0
   22.0924  -15.5618    0.0000 O   0  0
   21.9756  -13.3914    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  2  0
M  END
> <Source_Id>
C00118

> <Synonyms>
D-Glyceraldehyde 3-phosphate
 (2R)-2-Hydroxy-3-(phosphonooxy)-propanal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glyceraldehyde 3-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)C=O

> <MMDid>
648

> <Molecular_Formula>
C3H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.998027

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   22.2874  -15.9126    0.0000 C   0  0  1  0  0  0
   21.1289  -15.0759    0.0000 O   0  0
   21.8626  -17.2255    0.0000 C   0  0  1  0  0  0
   23.6260  -15.4878    0.0000 O   0  0
   19.9962  -15.8932    0.0000 C   0  0  1  0  0  0
   20.4466  -17.2255    0.0000 C   0  0  1  0  0  0
   22.6928  -18.3518    0.0000 O   0  0
   25.0226  -15.4749    0.0000 P   0  0
   18.6703  -15.4813    0.0000 C   0  0
   19.6421  -18.3647    0.0000 O   0  0
   26.4191  -15.4749    0.0000 O   0  0
   25.0161  -14.0083    0.0000 O   0  0
   25.0226  -16.8779    0.0000 O   0  0
   17.8336  -16.5883    0.0000 O   0  0
   27.8223  -15.4749    0.0000 P   0  0
   16.4243  -16.5819    0.0000 P   0  0
   29.2187  -15.4749    0.0000 O   0  0
   27.8223  -14.0083    0.0000 O   0  0
   27.8223  -16.8779    0.0000 O   0  0
   15.0276  -16.5819    0.0000 O   0  0
   16.4243  -17.9786    0.0000 O   0  0
   16.4177  -15.1789    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  1
  6 10  1  6
  8 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  1  0
 16 22  2  0
  5  6  1  0
M  END
> <Source_Id>
C00119
HMDB00280
DB01632

> <Synonyms>
5-Phospho-alpha-D-ribose 1-diphosphate
 5-Phosphoribosyl diphosphate
 5-Phosphoribosyl 1-pyrophosphate
 PRPP
Phosphoribosyl pyrophosphate
Alpha-Phosphoribosylpyrophosphoric Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
5-Phospho-alpha-D-ribose 1-diphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
649

> <Molecular_Formula>
C5H13O14P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.951821

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   18.7455  -17.4465    0.0000 C   0  0  1  0  0  0
   17.3492  -17.4348    0.0000 C   0  0  1  0  0  0
   19.1779  -18.7728    0.0000 C   0  0  1  0  0  0
   19.1896  -16.1086    0.0000 N   0  0
   16.9110  -16.1086    0.0000 N   0  0
   16.9110  -18.7611    0.0000 C   0  0
   18.0444  -19.5907    0.0000 S   0  0
   20.3931  -19.4680    0.0000 C   0  0
   18.0503  -15.2789    0.0000 C   0  0
   21.6025  -18.7728    0.0000 C   0  0
   18.0503  -13.8709    0.0000 O   0  0
   22.8119  -19.4680    0.0000 C   0  0
   24.0214  -18.7728    0.0000 C   0  0
   25.2308  -19.4680    0.0000 C   0  0
   26.4402  -18.7728    0.0000 O   0  0
   25.2308  -20.8702    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C00120
HMDB00030
DB00121

> <Synonyms>
Biotin
 D-Biotin
 Vitamin H
 Coenzyme R
Biotin
Biotin

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Biotin

> <Canonical_Smiles>
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <MMDid>
650

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.4862    0.3931    0.0000 C   0  0  2  0  0  0
   -0.2138   -0.3931    0.0000 C   0  0  2  0  0  0
    0.1828    0.8793    0.0000 O   0  0
   -1.2621    0.6414    0.0000 C   0  0
    0.6207   -0.3931    0.0000 C   0  0  2  0  0  0
   -0.7034   -1.0655    0.0000 O   0  0
    0.8655    0.3793    0.0000 C   0  0  3  0  0  0
   -1.7621   -0.0207    0.0000 O   0  0
    1.1035   -1.0621    0.0000 O   0  0
    1.6517    0.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  4
  5  7  1  0
M  END
> <Source_Id>
C00121
HMDB00283
C00121

> <Synonyms>
D-Ribose
D-Ribose
D-Ribose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Ribose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@@H]1O

> <MMDid>
651

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   20.4406  -15.2590    0.0000 C   0  0
   21.6516  -15.9610    0.0000 C   0  0
   19.2297  -15.9610    0.0000 O   0  0
   20.4406  -13.8609    0.0000 O   0  0
   22.8684  -15.2590    0.0000 C   0  0
   24.0794  -15.9610    0.0000 C   0  0
   25.2903  -15.2590    0.0000 O   0  0
   24.0794  -17.3591    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C00122
HMDB00134
D02308
DB04299

> <Synonyms>
Fumarate
 Fumaric acid
 trans-Butenedioic acid
Fumaric acid
Fumaric acid (NF)
Maleic Acid

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Fumarate

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O

> <MMDid>
652

> <Molecular_Formula>
C4H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.01096

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   25.0761  -19.4138    0.0000 C   0  0  1  0  0  0
   26.2633  -18.6769    0.0000 C   0  0
   23.8420  -18.7586    0.0000 C   0  0
   25.1229  -20.8173    0.0000 N   0  0
   27.4974  -19.3377    0.0000 C   0  0
   22.6841  -19.5483    0.0000 O   0  0
   23.8654  -17.3551    0.0000 O   0  0
   28.6846  -18.6007    0.0000 C   0  0
   27.5442  -20.7356    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C00123
HMDB00687
C00123
M_leu_DASH_L_c
M_leu_DASH_L_e
M_leu_DASH_L_m

> <Synonyms>
L-Leucine
 2-Amino-4-methylvaleric acid
 (2S)-alpha-2-Amino-4-methylvaleric acid
 (2S)-alpha-Leucine
L-Leucine
L-Leucine
L-Leucine
L-Leucine
L-Leucine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Leucine

> <Canonical_Smiles>
CC(C)C[C@H](N)C(=O)O

> <MMDid>
653

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   20.9181  -13.5272    0.0000 C   0  0  2  0  0  0
   20.9181  -14.9277    0.0000 C   0  0  1  0  0  0
   22.1260  -12.8270    0.0000 O   0  0
   19.7043  -12.8270    0.0000 C   0  0
   22.1260  -15.6279    0.0000 C   0  0  1  0  0  0
   19.7043  -15.6279    0.0000 O   0  0
   23.3455  -13.5272    0.0000 C   0  0  3  0  0  0
   18.6423  -13.7374    0.0000 O   0  0
   23.3455  -14.9277    0.0000 C   0  0  2  0  0  0
   22.1260  -17.0283    0.0000 O   0  0
   24.5534  -12.8270    0.0000 O   0  0
   24.5534  -15.6279    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00124
C00124

> <Synonyms>
D-Galactose
D-Galactose

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Galactose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
654

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 40 39  0  0  1  0            999 V2000
   24.7800  -13.6500    0.0000 O   0  0
   25.9700  -14.3500    0.0000 C   0  0
   27.1600  -13.6500    0.0000 C   0  0  2  0  0  0
   28.4200  -14.3500    0.0000 C   0  0
   29.6100  -13.6500    0.0000 C   0  0
   30.8700  -14.3500    0.0000 C   0  0
   32.0600  -13.6500    0.0000 N   0  0
   33.2500  -14.3500    0.0000 C   0  0  2  0  0  0
   34.5100  -13.6500    0.0000 C   0  0
   35.7000  -14.3500    0.0000 N   0  0
   36.8900  -13.6500    0.0000 C   0  0
   38.1500  -14.3500    0.0000 C   0  0
   39.3400  -13.6500    0.0000 O   0  0
   25.9700  -15.7500    0.0000 O   0  0
   30.8700  -15.7500    0.0000 O   0  0
   27.1600  -12.2500    0.0000 N   0  0
   33.2500  -15.7500    0.0000 C   0  0
   34.5100  -12.2500    0.0000 O   0  0
   38.1500  -15.7500    0.0000 O   0  0
   32.0600  -16.4500    0.0000 S   0  0
   32.0600  -17.8500    0.0000 S   0  0
   33.3200  -18.6200    0.0000 C   0  0
   33.3200  -20.0200    0.0000 C   0  0  1  0  0  0
   34.5100  -20.6500    0.0000 C   0  0
   32.0600  -20.7200    0.0000 N   0  0
   35.7000  -20.0200    0.0000 N   0  0
   36.8900  -20.6500    0.0000 C   0  0
   38.0800  -20.0200    0.0000 C   0  0
   34.5100  -22.1200    0.0000 O   0  0
   39.2700  -20.6500    0.0000 O   0  0
   38.0800  -18.5500    0.0000 O   0  0
   30.8700  -20.0200    0.0000 C   0  0
   29.6800  -20.7200    0.0000 C   0  0
   30.8700  -18.5500    0.0000 O   0  0
   28.4900  -20.0200    0.0000 C   0  0
   27.3000  -20.7200    0.0000 C   0  0  1  0  0  0
   26.1100  -20.0200    0.0000 C   0  0
   27.3000  -22.1200    0.0000 N   0  0
   24.9200  -20.6500    0.0000 O   0  0
   26.1100  -18.5500    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  2  0
  6 15  2  0
  3 16  1  0
  8 17  1  6
  9 18  2  0
 12 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  2  0
 28 30  1  0
 28 31  2  0
 25 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 37 39  1  0
 37 40  2  0
M  END
> <Source_Id>
C00127

> <Synonyms>
Glutathione disulfide
 GSSG
 Oxiglutatione
 Oxidized glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glutathione disulfide

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
655

> <Molecular_Formula>
C20H32N6O12S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.151966

$$$$

  SciTegic01210910582D

 41 43  0  0  1  0            999 V2000
   18.7470  -16.1154    0.0000 C   0  0  2  0  0  0
   17.5923  -15.4468    0.0000 O   0  0
   18.7470  -17.4441    0.0000 C   0  0
   20.8660  -17.7078    0.0000 O   0  0
   19.8882  -15.4468    0.0000 C   0  0
   16.4394  -16.1154    0.0000 C   0  0  2  0  0  0
   17.5923  -18.1300    0.0000 C   0  0  1  0  0  0
   22.2018  -17.7078    0.0000 P   0  0
   19.8589  -14.1240    0.0000 O   0  0
   21.0299  -16.1154    0.0000 O   0  0
   16.4394  -17.4441    0.0000 C   0  0  1  0  0  0
   17.5982  -19.4471    0.0000 O   0  0
   23.5190  -17.7078    0.0000 O   0  0
   22.2018  -19.1720    0.0000 O   0  0
   22.2018  -16.1680    0.0000 O   0  0
   24.8490  -17.7078    0.0000 C   0  0
   26.1079  -18.1009    0.0000 C   0  0  1  0  0  0
   27.1798  -17.3208    0.0000 O   0  0
   26.5299  -19.3599    0.0000 C   0  0  2  0  0  0
   28.2689  -18.1183    0.0000 C   0  0  2  0  0  0
   27.8773  -19.3599    0.0000 C   0  0  2  0  0  0
   25.7685  -20.4376    0.0000 O   0  0
   29.1130  -15.8979    0.0000 N   0  0
   28.6560  -20.4259    0.0000 O   0  0
   27.9527  -15.2248    0.0000 C   0  0
   30.2721  -15.2481    0.0000 C   0  0
   27.9121  -13.8950    0.0000 N   0  0
   26.8112  -15.8803    0.0000 O   0  0
   30.2721  -13.9008    0.0000 C   0  0
   29.1188  -13.2276    0.0000 C   0  0
   29.1188  -11.9034    0.0000 N   0  0
   15.2278  -15.3949    0.0000 C   0  0  1  0  0  0
   15.2327  -14.0033    0.0000 C   0  0  1  0  0  0
   14.0300  -13.3034    0.0000 C   0  0
   14.0348  -11.9118    0.0000 O   0  0
   15.0148  -18.4148    0.0000 N   0  0
   16.4305  -13.3117    0.0000 O   0  0
   14.0127  -16.0832    0.0000 O   0  0
   15.0145  -19.8074    0.0000 C   0  0
   16.2205  -20.5032    0.0000 O   0  0
   13.8094  -20.5032    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  6  2  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  6
  8 13  1  0
  8 14  1  0
  8 15  2  0
 13 16  1  0
 17 16  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  6
 23 25  1  0
 23 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  2  0
 27 30  2  0
 30 31  1  0
  7 11  1  0
 20 21  1  0
 29 30  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  1
 33 37  1  1
 32 38  1  6
 36 39  1  0
 39 40  2  0
 39 41  1  0
M  END
> <Source_Id>
C00128
HMDB01176

> <Synonyms>
CMP-N-acetylneuraminate
Cytidine monophosphate N-acetylneuraminic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CMP-N-acetylneuraminate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
656

> <Molecular_Formula>
C20H31N4O16P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.147273

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   25.9047  -15.8945    0.0000 N   0  0
   24.5916  -15.4798    0.0000 C   0  0
   24.8744  -17.9048    0.0000 C   0  0  2  0  0  0
   26.7089  -14.7949    0.0000 C   0  0
   24.5916  -14.0977    0.0000 C   0  0
   23.3979  -16.1772    0.0000 N   0  0
   23.7561  -17.0818    0.0000 O   0  0
   24.4597  -19.1801    0.0000 C   0  0  1  0  0  0
   25.9109  -13.6704    0.0000 N   0  0
   23.3979  -13.4128    0.0000 C   0  0
   22.2106  -15.4798    0.0000 C   0  0
   22.6378  -17.8796    0.0000 C   0  0  1  0  0  0
   23.0776  -19.1801    0.0000 C   0  0  1  0  0  0
   25.2701  -20.2859    0.0000 O   0  0
   22.2106  -14.0977    0.0000 N   0  0
   23.3917  -12.0433    0.0000 O   0  0
   21.3563  -17.4713    0.0000 C   0  0
   22.2922  -20.2984    0.0000 O   0  0
   20.3383  -18.0744    0.0000 O   0  0
   18.9626  -18.0744    0.0000 P   0  0
   17.5993  -18.0744    0.0000 O   0  0
   18.9626  -16.7049    0.0000 O   0  0
   18.9562  -19.4378    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00130
HMDB00175

> <Synonyms>
IMP
 Inosinic acid
 Inosine monophosphate
 Inosine 5'-monophosphate
 Inosine 5'-phosphate
 5'-Inosinate
 5'-Inosinic acid
 5'-Inosine monophosphate
 5'-IMP
Inosinic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
IMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
657

> <Molecular_Formula>
C10H13N4O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.047103

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   27.1598  -15.3543    0.0000 N   0  0
   28.2258  -16.0943    0.0000 C   0  0
   25.6624  -15.8438    0.0000 C   0  0  2  0  0  0
   27.6374  -13.9563    0.0000 C   0  0
   29.4607  -15.1854    0.0000 C   0  0
   28.3598  -17.5214    0.0000 N   0  0
   24.5206  -14.9932    0.0000 O   0  0
   25.2256  -17.1020    0.0000 C   0  0
   29.0879  -13.9622    0.0000 N   0  0
   30.7191  -15.7447    0.0000 C   0  0
   29.6879  -18.1098    0.0000 C   0  0
   23.4139  -15.7855    0.0000 C   0  0  1  0  0  0
   23.8449  -17.1020    0.0000 C   0  0  1  0  0  0
   30.9463  -17.3001    0.0000 N   0  0
   31.8257  -14.9175    0.0000 N   0  0
   22.0916  -15.3544    0.0000 C   0  0
   23.3964  -18.4185    0.0000 O   0  0
   21.0489  -16.2923    0.0000 O   0  0
   19.6508  -16.2923    0.0000 P   0  0
   18.2585  -16.2923    0.0000 O   0  0
   19.6449  -17.6846    0.0000 O   0  0
   19.6449  -14.9001    0.0000 O   0  0
   16.8663  -16.2866    0.0000 P   0  0
   15.4742  -16.2866    0.0000 O   0  0
   16.8606  -17.6787    0.0000 O   0  0
   16.8606  -14.8942    0.0000 O   0  0
   14.0761  -16.2806    0.0000 P   0  0
   14.0702  -17.6730    0.0000 O   0  0
   12.6838  -16.2690    0.0000 O   0  0
   14.0702  -14.8826    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C00131
HMDB01532

> <Synonyms>
dATP
 2'-Deoxyadenosine 5'-triphosphate
 Deoxyadenosine 5'-triphosphate
 Deoxyadenosine triphosphate
dATP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
658

> <Molecular_Formula>
C10H16N5O12P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.000836

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   22.1200  -14.6300    0.0000 C   0  0
   23.5200  -14.6300    0.0000 O   0  0
  1  2  1  0
M  END
> <Source_Id>
C00132
HMDB01875
METOH
C00132
M_meoh_c
M_meoh_l
M_meoh_r
D02309

> <Synonyms>
Methanol
 Methyl alcohol
Methanol
methanol
Methanol
Methanol
Methanol
Methanol
Methyl alcohol (NF)
 Methanol

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Methanol

> <Canonical_Smiles>
CO

> <MMDid>
659

> <Molecular_Formula>
CH4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
32.026215

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   24.9301  -16.1704    0.0000 C   0  0
   23.7417  -15.4887    0.0000 C   0  0
   24.9301  -17.4169    0.0000 C   0  0
   27.0970  -16.1704    0.0000 N   0  0
   22.5476  -16.1704    0.0000 C   0  0  1  0  0  0
   26.0077  -18.0402    0.0000 N   0  0
   27.0970  -17.4169    0.0000 C   0  0
   21.3651  -15.4887    0.0000 C   0  0
   22.5476  -17.5451    0.0000 N   0  0
   20.1709  -16.1704    0.0000 O   0  0
   21.3651  -14.1082    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C00135
HMDB00177

> <Synonyms>
L-Histidine
 (S)-alpha-Amino-1H-imidazole-4-propionic acid
L-Histidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Histidine

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
660

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
   -0.7724    2.1586    0.0000 N   0  0
    0.1000    1.5690    0.0000 C   0  0  1  0  0  0
   -2.0862    2.1586    0.0000 C   0  0
   -0.7724    2.9172    0.0000 C   0  0
    0.3276    0.8655    0.0000 C   0  0  1  0  0  0
    0.7207    2.0172    0.0000 O   0  0
   -2.0862    2.9172    0.0000 C   0  0
   -2.7345    1.7759    0.0000 N   0  0
   -1.4276    3.3000    0.0000 N   0  0
    1.0931    0.8655    0.0000 C   0  0  1  0  0  0
   -0.1138    0.2586    0.0000 O   0  0
    1.3310    1.5793    0.0000 C   0  0  1  0  0  0
   -2.7345    3.2931    0.0000 C   0  0
   -3.3931    2.1586    0.0000 C   0  0
    1.5310    0.2552    0.0000 O   0  0
    2.0345    1.8000    0.0000 C   0  0
   -3.3931    2.9172    0.0000 N   0  0
   -2.7310    4.0414    0.0000 N   0  0
    2.2759    0.3310    0.0000 P   0  0
    3.0586    1.3138    0.0000 O   0  0
    2.2172    1.0448    0.0000 O   0  0
    3.0069    0.3138    0.0000 O   0  0
    2.2793   -0.4241    0.0000 O   0  0
    4.2552    1.3035    0.0000 P   0  0
    4.2586   -0.3310    0.0000 O   0  0
    4.2655    2.0345    0.0000 O   0  0
    5.0103    1.3138    0.0000 O   0  0
    4.2586   -1.8138    0.0000 P   0  0
    3.4793   -1.8000    0.0000 O   0  0
    4.2517   -2.5517    0.0000 O   0  0
    5.0138   -1.8035    0.0000 O   0  0
    2.8310   -1.4276    0.0000 C   0  0
    2.1828   -1.8000    0.0000 C   0  0
    1.5310   -1.4241    0.0000 C   0  0
    2.1828   -2.5517    0.0000 C   0  0
    2.1897   -0.9724    0.0000 C   0  0
    0.8828   -1.8000    0.0000 C   0  0
    1.5345   -0.6759    0.0000 O   0  0
    0.2345   -1.4241    0.0000 N   0  0
    0.8828   -2.5517    0.0000 O   0  0
   -0.4172   -1.8000    0.0000 C   0  0
   -1.0655   -1.4241    0.0000 C   0  0
   -1.7138   -1.8000    0.0000 C   0  0
   -2.3655   -1.4241    0.0000 N   0  0
   -1.7138   -2.5517    0.0000 O   0  0
   -3.0138   -1.8000    0.0000 C   0  0
   -3.6621   -1.4241    0.0000 C   0  0
   -4.3138   -1.8000    0.0000 S   0  0
   -4.9621   -1.4241    0.0000 C   0  0
   -5.6103   -1.8000    0.0000 C   0  0
   -4.9621   -0.6759    0.0000 O   0  0
   -6.2621   -1.4241    0.0000 C   0  0
   -6.9103   -1.8000    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  1
 12 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00136

> <Synonyms>
Butanoyl-CoA
 Butyryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butanoyl-CoA

> <Canonical_Smiles>
CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
661

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   29.2269  -13.7373    0.0000 C   0  0  1  0  0  0
   30.4080  -13.0526    0.0000 C   0  0  1  0  0  0
   29.2269  -15.1195    0.0000 C   0  0  1  0  0  0
   27.8341  -13.1172    0.0000 O   0  0
   31.6078  -13.7373    0.0000 C   0  0  2  0  0  0
   30.4017  -11.6894    0.0000 O   0  0
   30.4080  -15.8167    0.0000 C   0  0  1  0  0  0
   27.8996  -15.7979    0.0000 O   0  0
   31.6078  -15.1195    0.0000 C   0  0  1  0  0  0
   32.8589  -13.0526    0.0000 O   0  0
   30.4017  -17.1799    0.0000 O   0  0
   32.7889  -15.7979    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00137

> <Synonyms>
myo-Inositol
 D-myo-Inositol
 1D-myo-Inositol
 L-myo-Inositol
 1L-myo-Inositol
 meso-Inositol
 Inositol
 Dambose
 Cyclohexitol
 Meat sugar
 Bios I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
myo-Inositol

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
662

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.3586    0.0276    0.0000 C   0  0  2  0  0  0
   -0.3379   -0.3759    0.0000 C   0  0  2  0  0  0
    0.3586    0.8276    0.0000 C   0  0  3  0  0  0
    0.9724   -0.5759    0.0000 N   0  0
   -1.0241    0.0276    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.1724    0.0000 O   0  0
   -0.3379    1.2310    0.0000 O   0  0
    1.0552    1.2310    0.0000 O   0  0
    1.7621   -1.0103    0.0000 C   0  0
   -1.0241    0.8276    0.0000 C   0  0  2  0  0  0
   -1.7138   -0.3759    0.0000 O   0  0
    2.5345   -0.6103    0.0000 C   0  0
    1.7655   -1.9862    0.0000 O   0  0
   -1.7138    1.2310    0.0000 C   0  0
   -2.3241    0.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  4
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C00140
DB00141

> <Synonyms>
N-Acetyl-D-glucosamine
 N-Acetylchitosamine
 2-Acetamido-2-deoxy-D-glucose
 GlcNAc
N-Acetyl-D-glucosamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-Acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
663

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   22.1200  -16.5574    0.0000 C   0  0
   20.9110  -15.8564    0.0000 C   0  0
   23.3290  -15.8564    0.0000 C   0  0
   22.1200  -18.2327    0.0000 O   0  0
   19.6957  -16.5574    0.0000 C   0  0
   20.9110  -14.4546    0.0000 C   0  0
   24.5443  -16.5574    0.0000 O   0  0
   23.3290  -14.4546    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C00141
HMDB00019
2-KETO-ISOVALERATE
LMFA01020274
DB04074

> <Synonyms>
3-Methyl-2-oxobutanoic acid
 3-Methyl-2-oxobutyric acid
 3-Methyl-2-oxobutanoate
 2-Oxo-3-methylbutanoate
 2-Oxoisovalerate
 2-Oxoisopentanoate
 alpha-Ketovaline
 2-Ketovaline
 2-Keto-3-methylbutyric acid
A-Ketoisovaleric acid
2-keto-isovalerate
LMFA01020274
Alpha-ketoisovalerate

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
3-Methyl-2-oxobutanoic acid

> <Canonical_Smiles>
CC(C)C(=O)C(=O)O

> <MMDid>
664

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    8.0957   -5.3405    0.0000 N   0  0
    7.3878   -4.9328    0.0000 C   0  0
    8.8871   -4.8975    0.0000 C   0  0  1  0  0  0
    8.0957   -6.1464    0.0000 C   0  0
    7.3878   -4.1234    0.0000 C   0  0
    6.6833   -5.3440    0.0000 C   0  0
    9.3445   -5.6268    0.0000 C   0  0
    8.8836   -4.0779    0.0000 C   0  0
    8.9154   -6.3803    0.0000 N   0  0
    8.0922   -3.7122    0.0000 N   0  0
    6.6833   -3.7225    0.0000 N   0  0
    5.9892   -4.9328    0.0000 N   0  0
    6.6833   -6.1464    0.0000 O   0  0
    9.6129   -6.7150    0.0000 C   0  0
    5.9892   -4.1234    0.0000 C   0  0
    9.9544   -6.0105    0.0000 C   0  0
   10.0172   -7.4194    0.0000 C   0  0
    5.2917   -3.7225    0.0000 N   0  0
   10.8301   -6.0208    0.0000 C   0  0
   10.8266   -7.4194    0.0000 C   0  0
   11.2309   -6.7219    0.0000 C   0  0
   11.9284   -6.3245    0.0000 C   0  0
   12.7482   -6.7501    0.0000 N   0  0
   11.9284   -5.5220    0.0000 O   0  0
   13.7355   -6.3486    0.0000 C   0  0
   14.4296   -6.7536    0.0000 C   0  0
   13.7355   -5.5469    0.0000 C   0  0
   15.1272   -6.3520    0.0000 C   0  0
   14.4331   -5.1487    0.0000 O   0  0
   13.0414   -5.1453    0.0000 O   0  0
   15.8212   -6.7570    0.0000 C   0  0
   15.8102   -7.5553    0.0000 O   0  0
   16.5154   -6.3520    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  9 14  1  0
 11 15  2  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
  7  9  1  0
  8 10  1  0
 12 15  1  0
 20 21  2  0
M  END
> <Source_Id>
C00143
HMDB01533

> <Synonyms>
5,10-Methylenetetrahydrofolate
 (6R)-5,10-Methylenetetrahydrofolate
 5,10-Methylene-THF
5,10-Methylene-THF

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5,10-Methylenetetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N3CN(C[C@H]3CN2)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1

> <MMDid>
665

> <Molecular_Formula>
C20H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.170983

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    1.4552    0.1103    0.0000 C   0  0
    0.8276    0.5517    0.0000 N   0  0
    2.1862    0.6517    0.0000 C   0  0
    1.5345   -0.7276    0.0000 N   0  0
    0.0690    0.3000    0.0000 C   0  0  2  0  0  0
    1.1103    1.3724    0.0000 C   0  0
    1.9655    1.3690    0.0000 N   0  0
    2.9241    0.3207    0.0000 C   0  0
    2.3138   -1.0690    0.0000 C   0  0
   -0.6000    0.8069    0.0000 O   0  0
   -0.1862   -0.4379    0.0000 C   0  0  1  0  0  0
    3.0207   -0.5552    0.0000 N   0  0
    3.5793    0.8103    0.0000 O   0  0
    2.4035   -1.8862    0.0000 N   0  0
   -1.2517    0.3345    0.0000 C   0  0  1  0  0  0
   -1.0035   -0.4379    0.0000 C   0  0  1  0  0  0
    0.2931   -1.1035    0.0000 O   0  0
   -2.0310    0.5931    0.0000 C   0  0
   -1.2621   -1.2138    0.0000 O   0  0
   -2.6483    0.0414    0.0000 O   0  0
   -3.4690    0.0414    0.0000 P   0  0
   -3.4724   -0.7793    0.0000 O   0  0
   -4.2897    0.0414    0.0000 O   0  0
   -3.4724    0.8621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00144
HMDB01397

> <Synonyms>
GMP
 Guanosine 5'-phosphate
 Guanosine monophosphate
 Guanosine 5'-monophosphate
 Guanylic acid
GMP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
GMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
666

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   24.5637  -18.4566    0.0000 C   0  0
   23.3622  -19.1533    0.0000 C   0  0
   25.7843  -19.1533    0.0000 C   0  0
   24.5637  -17.0698    0.0000 O   0  0
   23.3622  -20.5592    0.0000 C   0  0
   25.7843  -20.5592    0.0000 C   0  0
   24.5637  -21.2686    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  END
> <Source_Id>
C00146
C15584
HMDB00228
PHENOL
D00033
D06535
D06536
DB03255

> <Synonyms>
Phenol
 Benzenol
 Hydroxybenzene
 Phenic acid
 Phenylic acid
Phenol
Phenol
phenol
Phenol (JP15/USP)
 Paoscle (TN)
 Phenol (TN)
Liquefied phenol (JP15)
 Phenol, liquefied (USP)
 Liquefied phenol (TN)
Phenol for disinfection (JP15)
 Phenol for disinfection (TN)
Phenol

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug

> <PreferredName>
Phenol

> <Canonical_Smiles>
Oc1ccccc1

> <MMDid>
667

> <Molecular_Formula>
C6H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.041865

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
   25.4916  -18.5732    0.0000 C   0  0  2  0  0  0
   24.2827  -17.8782    0.0000 C   0  0
   27.6114  -18.5732    0.0000 C   0  0
   25.4916  -19.7936    0.0000 N   0  0
   23.0739  -18.5732    0.0000 O   0  0
   24.2827  -16.4766    0.0000 O   0  0
   27.6114  -19.7936    0.0000 C   0  0
   26.5544  -20.4068    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C00148
HMDB00162
C00763
M_pro_DASH_L_c
M_pro_DASH_L_e
M_pro_DASH_L_l
M_pro_DASH_L_m
M_pro_DASH_L_r
DB00172

> <Synonyms>
L-Proline
 2-Pyrrolidinecarboxylic acid
L-Proline
D-Proline
L-Proline
L-Proline
L-Proline
L-Proline
L-Proline
L-Proline

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Proline

> <Canonical_Smiles>
OC(=O)[C@@H]1CCCN1

> <MMDid>
668

> <Molecular_Formula>
C5H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.063329

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   25.0942  -18.6205    0.0000 C   0  0  1  0  0  0
   26.2953  -19.3132    0.0000 C   0  0
   23.8998  -19.3132    0.0000 C   0  0
   25.0942  -17.2355    0.0000 O   0  0
   27.4897  -18.6205    0.0000 C   0  0
   22.7052  -18.6143    0.0000 O   0  0
   23.8360  -20.8303    0.0000 O   0  0
   28.6842  -19.3132    0.0000 O   0  0
   27.4834  -17.2355    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00149
HMDB00156

> <Synonyms>
(S)-Malate
 L-Malate
 L-Apple acid
 L-Malic acid
 L-2-Hydroxybutanedioic acid
L-Malic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Malate

> <Canonical_Smiles>
O[C@@H](CC(=O)O)C(=O)O

> <MMDid>
669

> <Molecular_Formula>
C4H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.021525

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Mo  0  0
M  END
> <Source_Id>
C00150
HMDB01302

> <Synonyms>
Molybdenum
Molybdenum

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Molybdenum

> <Canonical_Smiles>
[Mo]

> <MMDid>
670

> <Molecular_Formula>
Mo

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
91.90681

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   -0.3069   -0.0483    0.0000 C   0  0  1  0  0  0
    0.4000    0.3586    0.0000 C   0  0
   -1.0586    0.2793    0.0000 C   0  0
   -0.2655   -0.9448    0.0000 N   0  0
    1.1035   -0.0552    0.0000 C   0  0
   -1.7345   -0.1862    0.0000 O   0  0
   -1.1035    1.0931    0.0000 O   0  0
    1.8483    0.3552    0.0000 N   0  0
    1.1138   -0.8483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00152
HMDB00168
DB00174

> <Synonyms>
L-Asparagine
 2-Aminosuccinamic acid
L-Asparagine
L-Asparagine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Asparagine

> <Canonical_Smiles>
N[C@@H](CC(=O)N)C(=O)O

> <MMDid>
671

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910582D

 65 67  0  0  1  0            999 V2000
   -0.3310    2.3034    0.0000 N   0  0
   -0.6345    1.0345    0.0000 C   0  0  2  0  0  0
   -1.6069    2.3034    0.0000 C   0  0
   -0.3276    3.0414    0.0000 C   0  0
   -1.2345    1.4724    0.0000 O   0  0
   -0.8552    0.3517    0.0000 C   0  0  1  0  0  0
   -1.6069    3.0414    0.0000 C   0  0
   -2.2448    1.9310    0.0000 N   0  0
   -0.9655    3.4138    0.0000 N   0  0
   -1.8310    1.0483    0.0000 C   0  0  1  0  0  0
   -1.6000    0.3517    0.0000 C   0  0  1  0  0  0
   -0.4241   -0.2379    0.0000 O   0  0
   -2.2448    3.4069    0.0000 C   0  0
   -2.8759    2.3034    0.0000 C   0  0
   -2.5138    1.2621    0.0000 C   0  0
   -1.9724   -0.1724    0.0000 O   0  0
   -2.8759    3.0414    0.0000 N   0  0
   -2.2483    4.1345    0.0000 N   0  0
   -3.5103    0.7897    0.0000 O   0  0
   -2.7483   -0.1690    0.0000 P   0  0
   -4.6759    0.7759    0.0000 P   0  0
   -2.7379    0.5724    0.0000 O   0  0
   -3.4034   -0.1621    0.0000 O   0  0
   -2.7552   -0.9000    0.0000 O   0  0
   -4.6759   -0.7690    0.0000 O   0  0
   -4.6862    1.4897    0.0000 O   0  0
   -5.4069    0.7897    0.0000 O   0  0
   -4.6724   -2.2552    0.0000 P   0  0
   -3.9310   -2.2552    0.0000 O   0  0
   -4.6828   -3.1172    0.0000 O   0  0
   -5.4483   -2.2586    0.0000 O   0  0
   -3.2828   -1.8759    0.0000 C   0  0
   -2.6517   -2.2414    0.0000 C   0  0
   -2.0172   -1.8759    0.0000 C   0  0
   -2.6379   -2.9759    0.0000 C   0  0
   -2.6793   -1.4724    0.0000 C   0  0
   -1.3862   -2.2414    0.0000 C   0  0
   -2.0172   -1.1483    0.0000 O   0  0
   -0.7552   -1.8759    0.0000 N   0  0
   -1.3862   -2.9724    0.0000 O   0  0
   -0.1241   -2.2414    0.0000 C   0  0
    0.5103   -1.8759    0.0000 C   0  0
    1.1414   -2.2414    0.0000 C   0  0
    1.7724   -1.8759    0.0000 N   0  0
    1.1414   -2.9724    0.0000 O   0  0
    2.4035   -2.2414    0.0000 C   0  0
    3.0345   -1.8759    0.0000 C   0  0
    3.6690   -2.2414    0.0000 S   0  0
    4.3000   -1.8759    0.0000 C   0  0
    4.9310   -2.2414    0.0000 C   0  0
    4.3000   -1.1448    0.0000 O   0  0
    5.5621   -1.8759    0.0000 C   0  0
    5.5621   -1.1448    0.0000 C   0  0
    6.1966   -0.7828    0.0000 C   0  0
    6.1966   -0.0517    0.0000 C   0  0
    6.8276    0.3138    0.0000 C   0  0
    6.8276    1.0414    0.0000 C   0  0
    6.1966    1.4069    0.0000 C   0  0
    6.1966    2.1379    0.0000 C   0  0
    5.5621    2.5000    0.0000 C   0  0
    4.9310    2.1379    0.0000 C   0  0
    4.3000    2.5000    0.0000 C   0  0
    3.6690    2.1379    0.0000 C   0  0
    3.0345    2.5000    0.0000 C   0  0
    2.4035    2.1379    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00154
HMDB01338

> <Synonyms>
Palmitoyl-CoA
 Hexadecanoyl-CoA
Palmityl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Palmitoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
672

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   -0.2310   -0.1483    0.0000 C   0  0  1  0  0  0
    0.6241    0.0621    0.0000 C   0  0
   -0.7621    0.3793    0.0000 C   0  0
   -0.6034   -0.8034    0.0000 N   0  0
    1.1448   -0.4759    0.0000 C   0  0
   -1.4828    0.1793    0.0000 O   0  0
   -0.5655    1.1035    0.0000 O   0  0
    1.8724   -0.2966    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C00155
C00155
M_hcys_DASH_L_c

> <Synonyms>
L-Homocysteine
 L-2-Amino-4-mercaptobutyric acid
L-Homocysteine
L-Homocysteine

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Homocysteine

> <Canonical_Smiles>
N[C@@H](CCS)C(=O)O

> <MMDid>
673

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.3793    0.0000 C   0  0
   -0.0034    1.1310    0.0000 C   0  0
   -0.6517    0.0034    0.0000 C   0  0
    0.6586    0.0034    0.0000 C   0  0
   -0.6517    1.5035    0.0000 O   0  0
    0.6448    1.5069    0.0000 O   0  0
   -0.6517   -0.7517    0.0000 C   0  0
    0.6586   -0.7517    0.0000 C   0  0
    0.0000   -1.1379    0.0000 C   0  0
   -0.0034   -1.8862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C00156
HMDB00500
4-hydroxybenzoate
DB04242

> <Synonyms>
4-Hydroxybenzoate
 Hydroxybenzoic acid
 4-Hydroxybenzoic acid
 Hydroxybenzenecarboxylic acid
4-Hydroxybenzoic acid
4-hydroxybenzoate
P-Hydroxybenzoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Hydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(O)cc1

> <MMDid>
674

> <Molecular_Formula>
C7H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.031695

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   28.0765  -18.7945    0.0000 C   0  0
   26.8653  -19.4908    0.0000 C   0  0
   29.2878  -19.4848    0.0000 C   0  0
   28.7670  -17.5773    0.0000 C   0  0
   27.3684  -17.5773    0.0000 O   0  0
   25.6598  -18.8003    0.0000 C   0  0
   29.2761  -20.8835    0.0000 C   0  0
   28.0589  -16.3603    0.0000 O   0  0
   30.1714  -17.5773    0.0000 O   0  0
   24.4487  -19.5025    0.0000 O   0  0
   25.7181  -17.4019    0.0000 O   0  0
   30.4874  -21.5856    0.0000 O   0  0
   28.0589  -21.5797    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
M  END
> <Source_Id>
C00158
HMDB00094
CIT
D00037
DB04272

> <Synonyms>
Citrate
 Citric acid
 2-Hydroxy-1,2,3-propanetricarboxylic acid
 2-Hydroxytricarballylic acid
Citric acid
citrate
Anhydrous citric acid (JP15)
 Citric acid anhydrous (JAN)
 Citric acid, anhydrous (USP)
Citric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Citrate

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
675

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5448    0.5276    0.0000 C   0  0  2  0  0  0
   -0.5448   -0.3000    0.0000 C   0  0  2  0  0  0
    0.1690    0.9414    0.0000 O   0  0
   -1.2621    0.9414    0.0000 C   0  0
    0.1690   -0.7138    0.0000 C   0  0  1  0  0  0
   -1.2621   -0.7138    0.0000 O   0  0
    0.8897    0.5276    0.0000 C   0  0  3  0  0  0
   -1.8897    0.4034    0.0000 O   0  0
    0.8897   -0.3000    0.0000 C   0  0  1  0  0  0
    0.1690   -1.5414    0.0000 O   0  0
    1.6035    0.9414    0.0000 O   0  0
    1.6035   -0.7138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C00159
HMDB00169

> <Synonyms>
D-Mannose
 Mannose
 Seminose
 Carubinose
D-Mannose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Mannose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
676

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.2862    0.0000    0.0000 C   0  0
   -0.4276   -0.4172    0.0000 C   0  0
    1.0000   -0.4172    0.0000 O   0  0
    0.2862    0.8310    0.0000 O   0  0
   -1.1448    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C00160
C03547
HMDB00115
GLYCOLLATE
LMFA01050148
DB03085

> <Synonyms>
Glycolate
 Glycolic acid
 Hydroxyacetic acid
omega-Hydroxy fatty acid
Glycolic acid
glycolate
LMFA01050148
Hydroxyacetic Acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Glycolate

> <Canonical_Smiles>
OCC(=O)O

> <MMDid>
677

> <Molecular_Formula>
C2H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.016045

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   24.7142  -18.7600    0.0000 C   0  0
   25.9258  -19.4624    0.0000 C   0  0
   23.5027  -19.4624    0.0000 O   0  0
   24.7142  -17.3612    0.0000 O   0  0
   27.1373  -18.7600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C00163
HMDB00237
PROPIONATE
LMFA01010003
D02310
DB03766

> <Synonyms>
Propanoate
 Propionate
 Propanoic acid
 Propionic acid
Propionic acid
propionate
LMFA01010003
Propionic acid (NF)
Propanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Propanoate

> <Canonical_Smiles>
CCC(=O)O

> <MMDid>
678

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.7138    0.0621    0.0000 C   0  0
    0.0034    0.4724    0.0000 C   0  0
   -1.4276    0.4793    0.0000 C   0  0
   -0.7172   -0.7621    0.0000 O   0  0
    0.7138    0.0552    0.0000 C   0  0
    0.7103   -0.7690    0.0000 O   0  0
    1.4310    0.4655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C00164
HMDB00060
3-KETOBUTYRATE
LMFA01060003
DB01762
DB04025

> <Synonyms>
Acetoacetate
 3-Oxobutanoic acid
 beta-Ketobutyric acid
 Acetoacetic acid
Acetoacetic acid
acetoacetate
LMFA01060003
Acetoacetic Acid
3-Oxo-Butyric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Acetoacetate

> <Canonical_Smiles>
CC(=O)CC(=O)O

> <MMDid>
679

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   28.3714  -18.2113    0.0000 C   0  0  2  0  0  0
   29.1608  -15.9844    0.0000 N   0  0
   27.2517  -17.3935    0.0000 O   0  0
   27.9688  -19.4883    0.0000 C   0  0  1  0  0  0
   27.9843  -15.2799    0.0000 C   0  0
   30.3685  -15.2799    0.0000 C   0  0
   26.1571  -18.1861    0.0000 C   0  0  1  0  0  0
   26.5973  -19.4883    0.0000 C   0  0  1  0  0  0
   28.7739  -20.5954    0.0000 O   0  0
   27.9843  -13.8960    0.0000 N   0  0
   26.7955  -15.9593    0.0000 O   0  0
   30.3685  -13.8960    0.0000 C   0  0
   24.8550  -17.7709    0.0000 C   0  0
   25.7985  -20.6018    0.0000 O   0  0
   29.1670  -13.2103    0.0000 C   0  0
   24.5655  -16.4312    0.0000 O   0  0
   29.1608  -12.0554    0.0000 O   0  0
   23.1942  -16.4312    0.0000 P   0  0
   21.8229  -16.4312    0.0000 O   0  0
   23.1942  -14.9897    0.0000 O   0  0
   23.1880  -17.8661    0.0000 O   0  0
   20.4578  -16.4312    0.0000 P   0  0
   19.0865  -16.4248    0.0000 O   0  0
   20.4578  -14.9897    0.0000 O   0  0
   20.4578  -17.8661    0.0000 O   0  0
   17.7214  -16.4248    0.0000 C   0  0  1  0  0  0
   17.0358  -15.2296    0.0000 O   0  0
   17.0358  -17.6263    0.0000 C   0  0  1  0  0  0
   15.6518  -15.2422    0.0000 C   0  0  1  0  0  0
   15.6644  -17.6327    0.0000 C   0  0  2  0  0  0
   17.7214  -18.8089    0.0000 O   0  0
   14.9598  -16.4438    0.0000 C   0  0  2  0  0  0
   14.9598  -14.0597    0.0000 C   0  0
   14.9914  -18.8215    0.0000 O   0  0
   13.5949  -16.4500    0.0000 O   0  0
   15.6330  -12.8706    0.0000 O   0  0
   13.5885  -14.0721    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
 33 37  2  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C00167
HMDB00935

> <Synonyms>
UDP-glucuronate
 UDPglucuronate
 UDP-D-glucuronate
 UDP-alpha-D-glucuronate
Uridine diphosphate glucuronic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
UDP-glucuronate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
680

> <Molecular_Formula>
C15H22N2O18P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.034292

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.1473  -16.1924    0.0000 C   0  0
   22.1602  -14.7966    0.0000 C   0  0
   20.9252  -16.8805    0.0000 C   0  0
   23.3501  -16.9062    0.0000 O   0  0
   23.3822  -14.1019    0.0000 O   0  0
   20.9509  -14.0762    0.0000 O   0  0
   20.9509  -18.3400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00168
HMDB01352
OH-PYR
DB02951

> <Synonyms>
Hydroxypyruvate
 Hydroxypyruvic acid
 3-Hydroxypyruvate
 3-Hydroxypyruvic acid
Hydroxypyruvic acid
hydroxypyruvate
3-Hydroxypyruvic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Hydroxypyruvate

> <Canonical_Smiles>
OCC(=O)C(=O)O

> <MMDid>
681

> <Molecular_Formula>
C3H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.01096

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.3163  -16.5876    0.0000 P   0  0
   21.9132  -16.5941    0.0000 O   0  0
   24.7712  -16.5812    0.0000 O   0  0
   23.3100  -15.2102    0.0000 O   0  0
   23.3229  -18.0221    0.0000 O   0  0
   20.7030  -15.8988    0.0000 C   0  0
   19.4865  -16.5941    0.0000 N   0  0
   20.7030  -14.4956    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C00169
HMDB01096
CARBAMOYL-P

> <Synonyms>
Carbamoyl phosphate
Carbamoylphosphate
carbamoyl-phosphate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Carbamoyl phosphate

> <Canonical_Smiles>
NC(=O)OP(=O)(O)O

> <MMDid>
682

> <Molecular_Formula>
CH4NO5P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.982711

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    1.5586    0.5793    0.0000 N   0  0
    0.2310    0.5793    0.0000 C   0  0
    1.1103   -0.7966    0.0000 C   0  0  2  0  0  0
    1.5586    1.3448    0.0000 C   0  0
    0.2310    1.3448    0.0000 C   0  0
   -0.4379    0.1828    0.0000 N   0  0
    0.4724   -0.3379    0.0000 O   0  0
    0.8793   -1.5172    0.0000 C   0  0  1  0  0  0
    0.8931    1.7345    0.0000 N   0  0
   -0.4414    1.7345    0.0000 C   0  0
   -1.1103    0.5759    0.0000 C   0  0
   -0.1517   -0.7793    0.0000 C   0  0  1  0  0  0
    0.1000   -1.5172    0.0000 C   0  0  1  0  0  0
    1.3310   -2.1448    0.0000 O   0  0
   -1.1138    1.3448    0.0000 N   0  0
   -0.4414    2.5000    0.0000 N   0  0
   -0.8828   -0.5517    0.0000 C   0  0
   -0.3414   -2.1448    0.0000 O   0  0
   -1.3483   -1.1690    0.0000 S   0  0
   -2.0931   -0.9655    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00170
HMDB01173
C00170
M_5mta_c

> <Synonyms>
5'-Methylthioadenosine
 Methylthioadenosine
 S-Methyl-5'-thioadenosine
 5-Methylthioadenosine
 5'-Deoxy-5'-(methylthio)adenosine
 Thiomethyladenosine
 MTA
5'-Methylthioadenosine
5'-Methylthioadenosine
5-Methylthioadenosine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5'-Methylthioadenosine

> <Canonical_Smiles>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
683

> <Molecular_Formula>
C11H15N5O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.089561

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Co  0  0
M  END
> <Source_Id>
C00175
HMDB00608

> <Synonyms>
Cobalt
 Co2+
Cobalt

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cobalt

> <Canonical_Smiles>
[Co]

> <MMDid>
684

> <Molecular_Formula>
Co

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.9332002

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.3310   -0.2448    0.0000 N   0  0
    0.3310    0.2448    0.0000 C   0  5
  1  2  3  0
M  CHG  1   2  -1
M  END
> <Source_Id>
C00177
HMDB02084
CPD-7082
C00177

> <Synonyms>
Cyanide
 Prussiate
 CN-
 Cyano
Cyanide
KCN
Cyanide

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cyanide

> <Canonical_Smiles>
[C-]#N

> <MMDid>
685

> <Molecular_Formula>
CN

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
26.002525

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   26.2736  -25.9937    0.0000 C   0  0
   27.6683  -25.3048    0.0000 N   0  0
   25.0856  -25.3048    0.0000 C   0  0
   28.7939  -25.9937    0.0000 C   0  0
   23.8910  -25.9937    0.0000 C   0  0
   29.9821  -25.3048    0.0000 N   0  0
   28.7939  -27.4402    0.0000 N   0  0
   22.7028  -25.3048    0.0000 C   0  0
   21.5083  -25.9937    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C00179
HMDB01432
AGMATHINE

> <Synonyms>
Agmatine
 (4-Aminobutyl) guanidine
Agmatine
agmatine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Agmatine

> <Canonical_Smiles>
NCCCCNC(=N)N

> <MMDid>
686

> <Molecular_Formula>
C5H14N4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.121846

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   21.2100  -16.9763    0.0000 C   0  0
   20.0003  -17.6676    0.0000 C   0  0
   22.4262  -17.6676    0.0000 C   0  0
   21.2037  -15.5809    0.0000 C   0  0
   20.0003  -19.0759    0.0000 C   0  0
   22.4262  -19.0759    0.0000 C   0  0
   22.4069  -14.8832    0.0000 O   0  0
   19.9938  -14.8897    0.0000 O   0  0
   21.2100  -19.7863    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
M  END
> <Source_Id>
C00180
C03096
HMDB01870
BENZOATE
D00038
DB03793

> <Synonyms>
Benzoate
 Benzoic acid
 Benzenecarboxylic acid
 Phenylformic acid
 Dracylic acid
Aromatic hydroxy acid
Benzoic acid
benzoate
Benzoic acid (JP15/USP)
 Benzoic acid (TN)
Benzoic Acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Benzoate

> <Canonical_Smiles>
OC(=O)c1ccccc1

> <MMDid>
687

> <Molecular_Formula>
C7H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.03678

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   24.8846  -19.3858    0.0000 C   0  0  2  0  0  0
   26.0999  -18.6904    0.0000 C   0  0  2  0  0  0
   23.6692  -18.6904    0.0000 C   0  0  1  0  0  0
   24.8846  -20.7879    0.0000 O   0  0
   26.0999  -17.2941    0.0000 C   0  0  3  0  0  0
   27.3153  -19.3858    0.0000 O   0  0
   23.6692  -17.2941    0.0000 C   0  0
   22.4598  -19.3858    0.0000 O   0  0
   24.8846  -16.5929    0.0000 O   0  0
   27.3153  -16.5929    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  4
  7  9  1  0
M  END
> <Source_Id>
C00181
HMDB00098
C00181
M_xyl_DASH_D_c
M_xyl_DASH_D_e

> <Synonyms>
D-Xylose
 Wood sugar
D-Xylose
D-Xylose
D-Xylose
D-Xylose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Xylose

> <Canonical_Smiles>
O[C@@H]1COC(O)[C@H](O)[C@H]1O

> <MMDid>
688

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
   20.9683  -19.5377    0.0000 C   0  0  1  0  0  0
   21.4743  -18.1533    0.0000 C   0  0  2  0  0  0
   19.6815  -20.1812    0.0000 O   0  0
   21.8958  -20.5451    0.0000 C   0  0  1  0  0  0
   22.8854  -17.9270    0.0000 O   0  0
   20.3501  -16.7295    0.0000 C   0  0
   18.3636  -19.7331    0.0000 C   0  0  1  0  0  0
   23.2270  -20.3144    0.0000 C   0  0  2  0  0  0
   21.4566  -21.8807    0.0000 O   0  0
   23.7418  -19.0453    0.0000 C   0  0  1  0  0  0
   21.3223  -15.7369    0.0000 O   0  0
   17.8488  -18.4417    0.0000 O   0  0
   17.4717  -20.8557    0.0000 C   0  0  1  0  0  0
   24.1057  -21.3971    0.0000 O   0  0
   25.1618  -19.2316    0.0000 O   0  0
   20.4172  -14.6764    0.0000 C   0  0  1  0  0  0
   16.4467  -18.2643    0.0000 C   0  0  1  0  0  0
   16.1183  -20.6693    0.0000 C   0  0  2  0  0  0
   18.1309  -21.8759    0.0000 O   0  0
   26.2489  -18.3663    0.0000 C   0  0  2  0  0  0
   20.8831  -13.3673    0.0000 O   0  0
   19.0460  -14.9338    0.0000 C   0  0  1  0  0  0
   15.5813  -19.3913    0.0000 C   0  0  2  0  0  0
   15.6198  -17.2707    0.0000 C   0  0
   15.2619  -21.7832    0.0000 O   0  0
   26.3244  -16.9685    0.0000 C   0  0  2  0  0  0
   27.4515  -19.0897    0.0000 C   0  0  1  0  0  0
   19.9778  -12.3068    0.0000 C   0  0  1  0  0  0
   18.1407  -13.8820    0.0000 C   0  0  2  0  0  0
   18.6022  -16.1249    0.0000 O   0  0
   14.2012  -19.2360    0.0000 O   0  0
   16.0661  -16.4167    0.0000 O   0  0
   27.5757  -16.3162    0.0000 O   0  0
   25.1273  -15.9687    0.0000 C   0  0
   28.6496  -18.4684    0.0000 C   0  0  2  0  0  0
   27.3982  -20.4963    0.0000 O   0  0
   18.6022  -12.5641    0.0000 C   0  0  2  0  0  0
   20.6947  -10.7566    0.0000 C   0  0
   16.7741  -14.1660    0.0000 O   0  0
   28.7384  -17.0706    0.0000 C   0  0  1  0  0  0
   25.5577  -14.8385    0.0000 O   0  0
   29.8078  -19.2360    0.0000 O   0  0
   17.6482  -11.5035    0.0000 O   0  0
   19.8451   -9.9337    0.0000 O   0  0
   29.9286  -16.4404    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 16 11  1  6
 12 17  1  0
 13 18  1  0
 13 19  1  6
 20 15  1  6
 16 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  1
 18 25  1  1
 20 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  1  6
 23 31  1  6
 24 32  1  0
 26 33  1  0
 26 34  1  1
 27 35  1  0
 27 36  1  1
 28 37  1  0
 28 38  1  1
 29 39  1  1
 33 40  1  0
 34 41  1  0
 35 42  1  6
 37 43  1  6
 38 44  1  0
 40 45  1  6
  8 10  1  0
 18 23  1  0
 29 37  1  0
 35 40  1  0
M  END
> <Source_Id>
C00182
HMDB00757

> <Synonyms>
Glycogen
Glycogen

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Glycogen

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
689

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   24.8500  -19.0764    0.0000 C   0  0  1  0  0  0
   26.0666  -18.3804    0.0000 C   0  0
   23.6334  -18.3629    0.0000 C   0  0
   24.8442  -20.4802    0.0000 N   0  0
   27.2716  -19.0881    0.0000 C   0  0
   26.0725  -16.9825    0.0000 C   0  0
   22.4226  -19.0589    0.0000 O   0  0
   23.6392  -16.9707    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C00183
HMDB00883
C00183
M_val_DASH_L_c
M_val_DASH_L_e
M_val_DASH_L_m
DB00161

> <Synonyms>
L-Valine
 2-Amino-3-methylbutyric acid
L-Valine
L-Valine
L-Valine
L-Valine
L-Valine
L-Valine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Valine

> <Canonical_Smiles>
CC(C)[C@H](N)C(=O)O

> <MMDid>
690

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    0.9000    0.5310    0.0000 C   0  0  1  0  0  0
    0.9000    1.3586    0.0000 C   0  0  2  0  0  0
    0.1828    0.1207    0.0000 O   0  0
    1.6103    0.1207    0.0000 C   0  0  1  0  0  0
    1.6103    1.7759    0.0000 O   0  0
    0.1828    1.7759    0.0000 C   0  0
   -0.5379   -0.2966    0.0000 C   0  0  2  0  0  0
    2.3310    0.5310    0.0000 C   0  0  2  0  0  0
    1.6103   -0.7069    0.0000 O   0  0
    2.3310    1.3586    0.0000 C   0  0  3  0  0  0
   -0.4483    1.2379    0.0000 O   0  0
   -1.2586    0.1172    0.0000 O   0  0
   -0.5379   -1.1241    0.0000 C   0  0  1  0  0  0
    3.0448    0.1207    0.0000 O   0  0
    3.0448    1.7759    0.0000 O   0  0
   -1.9724   -0.3000    0.0000 C   0  0  1  0  0  0
   -1.2586   -1.5379    0.0000 C   0  0  2  0  0  0
    0.1793   -1.5379    0.0000 O   0  0
   -1.9724   -1.1241    0.0000 C   0  0  2  0  0  0
   -2.6862    0.1172    0.0000 C   0  0
   -1.2552   -2.3655    0.0000 O   0  0
   -2.6862   -1.5379    0.0000 O   0  0
   -3.3172   -0.4172    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  4
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C00185

> <Synonyms>
Cellobiose
 1-beta-D-Glucopyranosyl-4-D-glucopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cellobiose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
691

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

  6  5  0  0  1  0            999 V2000
    0.2172   -0.3517    0.0000 C   0  0  2  0  0  0
   -0.2172    0.3552    0.0000 C   0  0
   -0.1793   -1.0793    0.0000 C   0  0
    1.0414   -0.3310    0.0000 O   0  0
   -1.0414    0.3310    0.0000 O   0  0
    0.1828    1.0793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00186
HMDB00190

> <Synonyms>
(S)-Lactate
 L-Lactate
 L-Lactic acid
L-Lactic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Lactate

> <Canonical_Smiles>
C[C@H](O)C(=O)O

> <MMDid>
692

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.9810  -18.8588    0.0000 C   0  0  1  0  0  0
   25.8103  -19.5344    0.0000 C   0  0  1  0  0  0
   26.9810  -17.5075    0.0000 C   0  0  1  0  0  0
   29.3223  -18.8588    0.0000 C   0  0
   24.6454  -18.8588    0.0000 C   0  0  1  0  0  0
   25.8044  -20.8857    0.0000 C   0  0
   28.1634  -16.8320    0.0000 C   0  0  2  0  0  0
   25.8103  -16.8320    0.0000 C   0  0
   26.9751  -16.1563    0.0000 C   0  0
   29.3223  -17.5075    0.0000 C   0  0
   23.4631  -19.5344    0.0000 C   0  0  2  0  0  0
   24.6454  -17.5075    0.0000 C   0  0
   24.6454  -21.5613    0.0000 C   0  0
   28.1634  -15.4807    0.0000 C   0  0  1  0  0  0
   23.4631  -20.8857    0.0000 C   0  0
   22.2983  -18.8588    0.0000 C   0  0
   23.4514  -18.1832    0.0000 C   0  0
   29.3573  -14.7934    0.0000 C   0  0
   26.9634  -14.7877    0.0000 C   0  0
   22.2983  -21.5613    0.0000 C   0  0
   21.1276  -19.5344    0.0000 C   0  0
   30.5513  -15.4864    0.0000 C   0  0
   21.1276  -20.8857    0.0000 C   0  0  2  0  0  0
   31.7453  -14.7934    0.0000 C   0  0
   19.9453  -21.5613    0.0000 O   0  0
   32.9451  -15.4864    0.0000 C   0  0
   34.1391  -14.7992    0.0000 C   0  0
   32.9393  -17.0763    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C00187
LMST01010001
C00187
M_chsterol_c
M_chsterol_e
M_chsterol_g
M_chsterol_l
M_chsterol_m
M_chsterol_r

> <Synonyms>
Cholesterol
 Cholest-5-en-3beta-ol
LMST01010001
Cholesterol
Cholesterol
Cholesterol
Cholesterol
Cholesterol
Cholesterol
Cholesterol

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
693

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   22.5407  -18.2704    0.0000 O   0  0
   23.7531  -17.5704    0.0000 C   0  0
   24.9657  -18.2704    0.0000 C   0  0  2  0  0  0
   26.1781  -17.5704    0.0000 C   0  0  1  0  0  0
   27.3906  -18.2704    0.0000 C   0  0
   23.7531  -16.1705    0.0000 O   0  0
   24.9657  -19.6703    0.0000 N   0  0
   26.1781  -16.1703    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  6
  4  8  1  6
M  END
> <Source_Id>
C00188
HMDB00167
M_thr_DASH_L_c
M_thr_DASH_L_e
DB00156

> <Synonyms>
L-Threonine
 2-Amino-3-hydroxybutyric acid
L-Threonine
L-Threonine
L-Threonine
L-Threonine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Threonine

> <Canonical_Smiles>
C[C@@H](O)[C@H](N)C(=O)O

> <MMDid>
694

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   31.5575  -28.2470    0.0000 C   0  0
   32.6231  -26.0283    0.0000 N   0  0
   30.4357  -27.4324    0.0000 O   0  0
   31.1503  -29.5194    0.0000 C   0  0  1  0  0  0
   31.4448  -25.3263    0.0000 C   0  0
   33.8203  -25.3263    0.0000 C   0  0
   29.3514  -28.2158    0.0000 C   0  0  1  0  0  0
   29.7901  -29.5194    0.0000 C   0  0  1  0  0  0
   31.9587  -30.6225    0.0000 O   0  0
   31.4448  -23.9475    0.0000 N   0  0
   30.2601  -26.0034    0.0000 O   0  0
   33.8203  -23.9475    0.0000 C   0  0
   28.0478  -27.8021    0.0000 C   0  0
   28.9942  -30.6288    0.0000 O   0  0
   32.6294  -23.2645    0.0000 C   0  0
   27.7595  -26.4734    0.0000 O   0  0
   32.6231  -22.0440    0.0000 O   0  0
   26.3932  -26.4671    0.0000 P   0  0
   25.0331  -26.4671    0.0000 O   0  0
   26.3994  -25.0371    0.0000 O   0  0
   26.3932  -27.8336    0.0000 O   0  0
   23.6668  -26.4671    0.0000 P   0  0
   22.3003  -26.4609    0.0000 O   0  0
   23.6668  -25.0371    0.0000 O   0  0
   23.6668  -27.8336    0.0000 O   0  0
   21.1157  -27.1439    0.0000 C   0  0  2  0  0  0
   21.1157  -28.5040    0.0000 C   0  0  1  0  0  0
   19.9249  -26.4609    0.0000 O   0  0
   19.9249  -29.1935    0.0000 C   0  0  2  0  0  0
   22.3003  -29.1935    0.0000 O   0  0
   18.7466  -27.1439    0.0000 C   0  0
   18.7466  -28.5040    0.0000 C   0  0  1  0  0  0
   19.9249  -30.6932    0.0000 O   0  0
   17.5809  -29.1935    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 32 34  1  6
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C00190

> <Synonyms>
UDP-D-xylose
 UDP-xylose
 UDP-alpha-D-xylose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-D-xylose

> <Canonical_Smiles>
O[C@@H]1CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O

> <MMDid>
695

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   25.0081  -18.3696    0.0000 C   0  0  2  0  0  0
   25.0081  -19.7686    0.0000 C   0  0  2  0  0  0
   26.2088  -17.6643    0.0000 O   0  0
   23.7956  -17.7343    0.0000 C   0  0
   26.2088  -20.4623    0.0000 C   0  0  1  0  0  0
   23.7956  -20.4623    0.0000 O   0  0
   27.4271  -18.3696    0.0000 C   0  0  3  0  0  0
   22.7289  -18.6436    0.0000 O   0  0
   23.7839  -16.2770    0.0000 O   0  0
   27.4271  -19.7686    0.0000 C   0  0  2  0  0  0
   26.2088  -21.8613    0.0000 O   0  0
   28.6337  -17.6643    0.0000 O   0  0
   28.6337  -20.4623    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  4
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C00191

> <Synonyms>
D-Glucuronate
 Glucuronic acid
 Glucuronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucuronate

> <Canonical_Smiles>
OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
696

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   21.5130  -16.5187    0.0000 N   0  0
   22.7270  -15.8213    0.0000 O   0  0
  1  2  1  0
M  END
> <Source_Id>
C00192
HMDB03338
HYDROXYLAMINE

> <Synonyms>
Hydroxylamine
Hydroxylamine
hydroxylamine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxylamine

> <Canonical_Smiles>
NO

> <MMDid>
697

> <Molecular_Formula>
H3NO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
33.021464

$$$$

  SciTegic01210910582D

109119  0  0  1  0            999 V2000
   25.6466  -31.0247    0.0000 Co  0  3
   24.3176  -29.7635    0.0000 N   0  0
   24.3176  -32.4212    0.0000 N   0  0
   27.0204  -29.8085    0.0000 N   0  0
   26.9904  -32.3911    0.0000 N   0  0
   27.7604  -41.1482    0.0000 N   0  0
   23.0941  -29.9585    0.0000 C   0  0  1  0  0  0
   24.5354  -28.5473    0.0000 C   0  0
   23.0941  -32.2409    0.0000 C   0  0
   24.5203  -33.6448    0.0000 C   0  0
   26.7576  -28.5847    0.0000 C   0  0
   28.2666  -29.9211    0.0000 C   0  0
   26.7727  -33.5997    0.0000 C   0  0
   28.2366  -32.2259    0.0000 C   0  0
   28.9241  -41.5161    0.0000 C   0  0
   27.0471  -42.1393    0.0000 C   0  0
   22.5308  -28.8399    0.0000 C   0  0  2  0  0  0
   21.8777  -30.2890    0.0000 C   0  0
   23.4243  -27.9690    0.0000 C   0  0  2  0  0  0
   25.6540  -28.1269    0.0000 C   0  0
   22.5308  -33.3445    0.0000 C   0  0  1  0  0  0
   23.4243  -34.2230    0.0000 C   0  0  1  0  0  0
   25.6540  -34.0802    0.0000 C   0  0
   27.8388  -27.9690    0.0000 C   0  0  2  0  0  0
   28.7622  -28.7874    0.0000 C   0  0  2  0  0  0
   28.7247  -31.0698    0.0000 C   0  0
   27.8538  -34.1930    0.0000 C   0  0  2  0  0  0
   28.7622  -33.3445    0.0000 C   0  0
   28.9165  -42.7399    0.0000 C   0  0
   29.9752  -40.9155    0.0000 C   0  0
   27.7604  -43.1227    0.0000 N   0  0
   19.6822  -28.8325    0.0000 C   0  0
   22.2005  -27.6313    0.0000 C   0  0
   23.4468  -26.7304    0.0000 C   0  0
   25.6466  -26.8730    0.0000 C   0  0
   21.1945  -33.4721    0.0000 C   0  0
   23.0593  -36.4342    0.0000 C   0  0
   24.3231  -36.9807    0.0000 C   0  0
   25.6466  -35.3190    0.0000 C   0  0
   27.8312  -26.7154    0.0000 C   0  0
   26.4274  -25.6164    0.0000 C   0  0
   30.0084  -28.7800    0.0000 C   0  0
   27.9814  -35.4316    0.0000 C   0  0
   29.9633  -33.0293    0.0000 C   0  0
   29.2200  -34.5156    0.0000 C   0  0
   29.9752  -43.3480    0.0000 C   0  0
   31.0338  -41.5161    0.0000 C   0  0
   22.1686  -45.3058    0.0000 C   0  0  2  0  0  0
   19.0741  -27.7589    0.0000 C   0  0
   22.3808  -26.1073    0.0000 C   0  0
   20.7590  -34.6208    0.0000 C   0  0
   21.8381  -36.7773    0.0000 C   0  0
   28.9048  -26.0923    0.0000 C   0  0
   30.6091  -27.6988    0.0000 C   0  0
   29.1075  -35.9421    0.0000 C   0  0
   31.0338  -42.7399    0.0000 C   0  0
   32.0923  -40.9155    0.0000 C   0  0
   21.8007  -44.1347    0.0000 C   0  0
   21.1099  -45.9065    0.0000 O   0  0
   17.8353  -27.7439    0.0000 N   0  0
   19.6972  -26.6927    0.0000 O   0  0
   22.3958  -24.8611    0.0000 C   0  0
   19.5354  -34.8235    0.0000 N   0  0
   21.5400  -35.5668    0.0000 O   0  0
   21.8307  -38.0236    0.0000 C   0  0
   28.8974  -24.8461    0.0000 N   0  0
   29.9860  -26.7078    0.0000 O   0  0
   31.8553  -27.6914    0.0000 C   0  0
   29.2277  -37.1733    0.0000 C   0  0
   32.0923  -43.3480    0.0000 C   0  0
   20.5695  -44.1197    0.0000 C   0  0
   22.5289  -43.1587    0.0000 O   0  0
   20.1941  -45.2758    0.0000 C   0  0  2  0  0  0
   21.3223  -24.2377    0.0000 N   0  0
   23.4768  -24.2528    0.0000 O   0  0
   20.7571  -38.6467    0.0000 N   0  0
   22.8893  -38.6543    0.0000 O   0  0
   32.4710  -26.6102    0.0000 N   0  0
   32.4858  -28.7724    0.0000 O   0  0
   28.2142  -37.8866    0.0000 N   0  0
   30.3687  -37.6915    0.0000 O   0  0
   19.8636  -43.1212    0.0000 O   0  0
   18.9403  -45.6962    0.0000 C   0  0
   20.7571  -39.9306    0.0000 C   0  0
   18.5048  -42.5206    0.0000 P   0  0
   18.6851  -46.9875    0.0000 O   0  0
   19.6385  -40.5761    0.0000 C   0  0
   19.6459  -41.8600    0.0000 O   0  0
   17.3638  -41.8600    0.0000 O   0  5
   17.5739  -43.4515    0.0000 O   0  0
   18.5349  -39.9306    0.0000 C   0  0
   33.2373  -32.0601    0.0000 C   0  0  1  0  0  0
   34.2582  -31.3168    0.0000 O   0  0
   33.6350  -33.2613    0.0000 C   0  0  2  0  0  0
   35.3093  -32.1052    0.0000 C   0  0  2  0  0  0
   34.9113  -33.2613    0.0000 C   0  0  2  0  0  0
   33.2222  -34.4774    0.0000 O   0  0
   36.4954  -31.7222    0.0000 N   0  0
   35.5196  -34.3124    0.0000 O   0  0
   37.4791  -32.4054    0.0000 C   0  0
   36.9385  -30.4309    0.0000 C   0  0
   38.6202  -31.5646    0.0000 C   0  0
   37.5991  -33.7193    0.0000 N   0  0
   38.2749  -30.4385    0.0000 N   0  0
   39.7839  -32.0825    0.0000 C   0  0
   38.8303  -34.2597    0.0000 C   0  0
   39.9339  -33.4489    0.0000 N   0  0
   40.8048  -31.3168    0.0000 N   0  0
   31.9159  -31.0056    0.0000 C   0  5
  1  3  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7 17  1  0
  7 18  1  6
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 17 33  1  6
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  6
 22 38  1  1
 23 39  1  0
 24 40  1  1
 24 41  1  6
 25 42  1  6
 27 43  1  6
 28 44  1  0
 28 45  1  0
 29 46  1  0
 30 47  2  0
 31 48  1  0
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 57  1  0
 48 58  1  0
 48 59  1  1
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  0
 73 59  1  1
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 82  1  0
 73 83  1  0
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
  7  9  1  0
 11 20  2  0
 13 23  1  0
 14 26  2  0
 17 19  1  0
 21 22  1  0
 24 25  1  0
 27 28  1  0
 29 31  1  0
 47 56  1  0
 71 73  1  0
 87 88  1  0
 92 93  1  0
 92 94  1  0
 93 95  1  0
 94 96  1  0
 94 97  1  6
 95 98  1  1
 96 99  1  6
 98100  1  0
 98101  1  0
100102  2  0
100103  1  0
101104  2  0
102105  1  0
103106  2  0
105107  2  0
105108  1  0
 95 96  1  0
102104  1  0
106107  1  0
 92109  1  1
  1109  1  0
M  CHG  3   1   1  89  -1 109  -1
M  END
> <Source_Id>
C00194

> <Synonyms>
Cobamide coenzyme
 Adenosylcobalamin
 Deoxyadenosylcobalamin
 Cobamamide
 Vitamin B12 coenzyme
 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide
 (5'-Deoxy-5'-adenosyl)cobamide coenzyme
 (5,6-Dimethylbenzimidazolyl)cobamide coenzyme
 alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme
 5'-Deoxy-5'-adenosylcobalamin
 5'-Deoxy-5'-adenosyl vitamin B12
 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide
 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide
 Calomide
 Cobalamin coenzyme
 Coenzyme B12
 DMBC coenzyme
 Dibencozide
 Funacomide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobamide coenzyme

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co+][CH-][C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)/C/1=C(/C)\C6=N\C(=C/C7=N\C(=C(\C)/C8=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]8CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]
7CCC(=O)N)\C(C)(C)[C@@H]6CCC(=O)N)OP(=O)([O-])OC9[C@H](CO)O[C@@H](C9O)n%10cnc%11cc(C)c(C)cc%10%11

> <MMDid>
698

> <Molecular_Formula>
C72H99CoN18O17P

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1577.6499752

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.2379    0.2759    0.0000 C   0  0
    0.4207   -0.1000    0.0000 C   0  0
   -0.2414    1.0276    0.0000 C   0  0
   -0.8897   -0.1000    0.0000 C   0  0
    0.4207   -0.8586    0.0000 C   0  0
    1.0690    0.2793    0.0000 O   0  0
    0.4069    1.4034    0.0000 O   0  0
   -0.8897    1.4000    0.0000 O   0  0
   -0.8897   -0.8586    0.0000 C   0  0
   -0.2379   -1.2414    0.0000 C   0  0
    1.0690   -1.2310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  9 10  2  0
M  END
> <Source_Id>
C00196
HMDB00397
2-3-DIHYDROXYBENZOATE
DB01672

> <Synonyms>
2,3-Dihydroxybenzoate
 2,3-Dihydroxybenzoic acid
2-Pyrocatechuic acid
2,3-dihydroxybenzoate
2,3-Dihydroxy-Benzoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,3-Dihydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1cccc(O)c1O

> <MMDid>
699

> <Molecular_Formula>
C7H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.02661

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    1.4414   -0.1172    0.0000 P   0  0
    0.6276   -0.1138    0.0000 O   0  0
    2.2724   -0.1310    0.0000 O   0  0
    1.4552    0.6724    0.0000 O   0  0
    1.4345   -0.8931    0.0000 O   0  0
   -0.1069    0.3103    0.0000 C   0  0
   -0.8379   -0.1138    0.0000 C   0  0  2  0  0  0
   -1.5690    0.3103    0.0000 C   0  0
   -0.8379   -0.9621    0.0000 O   0  0
   -2.3034   -0.1138    0.0000 O   0  0
   -1.5690    1.1552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C00197

> <Synonyms>
3-Phospho-D-glycerate
 D-Glycerate 3-phosphate
 3-Phospho-(R)-glycerate
 3-Phosphoglycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Phospho-D-glycerate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)C(=O)O

> <MMDid>
700

> <Molecular_Formula>
C3H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.992942

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   22.1850  -14.1680    0.0000 C   0  0  2  0  0  0
   20.9673  -13.4694    0.0000 C   0  0  2  0  0  0
   22.1850  -15.5779    0.0000 O   0  0
   23.3898  -13.4694    0.0000 C   0  0
   19.7561  -14.1680    0.0000 C   0  0  1  0  0  0
   20.9610  -12.0788    0.0000 O   0  0
   20.9673  -16.2893    0.0000 C   0  0
   24.6010  -14.1615    0.0000 O   0  0
   19.7561  -15.5779    0.0000 C   0  0  2  0  0  0
   18.5512  -13.4694    0.0000 O   0  0
   21.0310  -17.6864    0.0000 O   0  0
   18.5449  -16.2700    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00198
HMDB00150
C00198
DB04564

> <Synonyms>
D-Glucono-1,5-lactone
 Gluconic lactone
 Gluconic acid lactone
 1,5-Gluconolactone
 delta-Gluconolactone
 D-Gluconolactone
 Gluconolactone
Gluconolactone
D-Glucono-1,5-lactone
Gluconolactone

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Glucono-1,5-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
701

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   11.2634   -7.7876    0.0000 C   0  0  2  0  0  0
   11.9824   -8.2010    0.0000 C   0  0  1  0  0  0
   10.5484   -8.2010    0.0000 C   0  0
   11.2634   -6.9602    0.0000 O   0  0
   12.7009   -7.7876    0.0000 C   0  0
   11.9824   -9.0284    0.0000 O   0  0
    9.8259   -7.7876    0.0000 C   0  0
   10.5484   -9.0284    0.0000 O   0  0
   13.4199   -8.2010    0.0000 O   0  0
    9.1109   -8.2010    0.0000 O   0  0
   14.2474   -8.1975    0.0000 P   0  0
   15.0783   -8.1975    0.0000 O   0  0
   14.2474   -7.3667    0.0000 O   0  0
   14.2474   -9.0250    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C00199

> <Synonyms>
D-Ribulose 5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ribulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
702

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -2.0414   -0.2724    0.0000 C   0  0
   -2.0414    0.5517    0.0000 C   0  0
   -1.3172   -0.6862    0.0000 N   0  3
   -2.7552   -0.6897    0.0000 C   0  0
   -1.3241    0.9690    0.0000 N   0  0
   -2.7552    0.9586    0.0000 C   0  0
   -0.5966   -0.2759    0.0000 C   0  0
   -1.3207   -1.5103    0.0000 C   0  0
   -3.4655   -0.2724    0.0000 C   0  0
   -0.6034    0.5586    0.0000 C   0  0
   -3.4655    0.5517    0.0000 C   0  0
    0.1345   -0.6897    0.0000 C   0  0
    0.1172    0.9828    0.0000 C   0  0
    0.8586   -0.2724    0.0000 C   0  0
    0.8483    0.5724    0.0000 C   0  0
    3.5552   -0.1724    0.0000 S   0  0
    2.7379   -0.1724    0.0000 O   0  0
    3.5517    0.7828    0.0000 O   0  0
    3.5517   -0.9724    0.0000 O   0  0
    4.3138   -0.1724    0.0000 O   0  5
    2.0414    0.2276    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 12 14  2  0
 13 15  2  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
  7 10  2  0
  9 11  1  0
 14 15  1  0
M  CHG  2   3   1  20  -1
M  END
> <Source_Id>
C00200

> <Synonyms>
Phenazine methosulfate
 N-Methylphenazonium methosulfate
 5-Methylphenazinium methyl sulphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenazine methosulfate

> <Canonical_Smiles>
COS(=O)(=O)[O-].C[n+]1c2ccccc2nc3ccccc13

> <MMDid>
703

> <Molecular_Formula>
C14H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.067429

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   23.2694  -15.1480    0.0000 P   0  0
   21.8252  -15.1480    0.0000 O   0  0
   23.2694  -16.5348    0.0000 O   0  0
   23.2183  -13.7549    0.0000 O   0  0
   24.6114  -15.1545    0.0000 F   0  0
   20.3425  -15.1352    0.0000 C   0  0
   23.2694  -17.9279    0.0000 C   0  0
   19.6268  -13.9402    0.0000 C   0  0
   19.6715  -16.3495    0.0000 C   0  0
   22.0616  -18.6183    0.0000 C   0  0
   24.4709  -18.6183    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
M  END
> <Source_Id>
C00202
DIISOPROPYL-FLUOROPHOSPHATE
D00043
DB00677

> <Synonyms>
Isoflurophate
 Diisopropyl fluorophosphate
diisopropyl fluorophosphate
Isoflurophate (USP)
 Fluostigmine
 Floropryl (TN)
Isoflurophate

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Isoflurophate

> <Canonical_Smiles>
CC(C)OP(=O)(F)OC(C)C

> <MMDid>
704

> <Molecular_Formula>
C6H14FO3P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.0664602

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   33.3354  -26.2502    0.0000 C   0  0
   33.7146  -24.0808    0.0000 N   0  0
   32.3324  -25.5154    0.0000 O   0  0
   32.9681  -27.3931    0.0000 C   0  0  1  0  0  0
   32.6590  -23.4686    0.0000 C   0  0
   34.7700  -23.4510    0.0000 C   0  0
   31.3411  -26.2269    0.0000 C   0  0  1  0  0  0
   31.7317  -27.3931    0.0000 C   0  0  1  0  0  0
   33.6970  -28.3729    0.0000 O   0  0
   32.6532  -22.2382    0.0000 N   0  0
   31.6093  -24.0808    0.0000 O   0  0
   34.7641  -22.2206    0.0000 C   0  0
   30.1982  -25.8596    0.0000 C   0  0
   31.0262  -28.3846    0.0000 O   0  0
   33.6970  -21.6201    0.0000 C   0  0
   29.4634  -26.8392    0.0000 O   0  0
   33.7670  -20.3953    0.0000 O   0  0
   27.5622  -26.8333    0.0000 P   0  0
   25.7486  -26.8857    0.0000 O   0  0
   27.5505  -25.4104    0.0000 O   0  0
   27.5505  -28.3963    0.0000 O   0  0
   24.0167  -26.8917    0.0000 P   0  0
   22.5181  -26.8917    0.0000 O   0  0
   24.0051  -25.4747    0.0000 O   0  0
   24.0167  -28.4895    0.0000 O   0  0
   21.2993  -27.5915    0.0000 C   0  0  2  0  0  0
   21.2993  -28.9910    0.0000 C   0  0  1  0  0  0
   20.0745  -26.8917    0.0000 O   0  0
   20.0745  -29.6966    0.0000 C   0  0  2  0  0  0
   23.0195  -30.2506    0.0000 N   0  0
   18.8674  -27.5915    0.0000 C   0  0  1  0  0  0
   18.8674  -28.9910    0.0000 C   0  0  2  0  0  0
   20.0745  -31.0845    0.0000 O   0  0
   24.0342  -31.0378    0.0000 C   0  0
   17.6662  -26.8917    0.0000 C   0  0
   17.6662  -29.6966    0.0000 O   0  0
   25.3347  -30.5014    0.0000 C   0  0
   24.0167  -32.2859    0.0000 O   0  0
   16.5932  -27.7956    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  1
 34 37  1  0
 34 38  2  0
 35 39  1  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C00203

> <Synonyms>
UDP-N-acetyl-D-galactosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
705

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    9.4690  -15.2118    0.0000 O   0  0
   10.1714  -14.8102    0.0000 C   0  0
   10.1714  -13.9960    0.0000 C   0  0
   10.1714  -13.1852    0.0000 C   0  0
   10.9857  -13.9960    0.0000 O   0  0
    9.8189  -12.3710    0.0000 C   0  0
   10.9857  -13.1852    0.0000 O   0  0
   10.1714  -11.5643    0.0000 C   0  0
   10.1714  -10.7501    0.0000 C   0  0
   10.9857  -11.5643    0.0000 O   0  0
   10.8738  -10.3451    0.0000 O   0  0
    9.4690  -10.3451    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C00204
C01216
2-DEHYDRO-3-DEOXY-D-GALACTONATE
2-DEHYDRO-3-DEOXY-D-GLUCONATE
DB03489

> <Synonyms>
2-Dehydro-3-deoxy-D-gluconate
2-Dehydro-3-deoxy-D-galactonate
2-dehydro-3-deoxy-D-galactonate
2-dehydro-3-deoxy-D-gluconate
2-Keto-3-Deoxygluconate

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-Dehydro-3-deoxy-D-gluconate

> <Canonical_Smiles>
OCC(O)C(O)CC(=O)C(=O)O

> <MMDid>
706

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    1.7552    0.4276    0.0000 N   0  0
    2.3793   -0.0069    0.0000 C   0  0
    0.9966    0.1828    0.0000 C   0  0  2  0  0  0
    2.0379    1.2517    0.0000 C   0  0
    3.1069    0.5276    0.0000 C   0  0
    2.4586   -0.8448    0.0000 N   0  0
    0.3241    0.6828    0.0000 O   0  0
    0.7379   -0.5552    0.0000 C   0  0
    2.8931    1.2483    0.0000 N   0  0
    3.8483    0.2034    0.0000 C   0  0
    3.2414   -1.1931    0.0000 C   0  0
   -0.3310    0.2172    0.0000 C   0  0  1  0  0  0
   -0.0759   -0.5552    0.0000 C   0  0  1  0  0  0
    3.9448   -0.6724    0.0000 N   0  0
    4.5034    0.6897    0.0000 N   0  0
   -1.1103    0.4690    0.0000 C   0  0
   -0.3414   -1.3379    0.0000 O   0  0
   -1.7241   -0.0828    0.0000 O   0  0
   -2.5483   -0.0828    0.0000 P   0  0
   -3.3724   -0.0828    0.0000 O   0  0
   -2.5517   -0.9069    0.0000 O   0  0
   -2.5517    0.7414    0.0000 O   0  0
   -4.1966   -0.0793    0.0000 P   0  0
   -4.2034   -0.9034    0.0000 O   0  0
   -5.0241   -0.0793    0.0000 O   0  0
   -4.2034    0.7448    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C00206

> <Synonyms>
dADP
 2'-Deoxyadenosine 5'-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
707

> <Molecular_Formula>
C10H15N5O9P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.034504

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1200  -16.5200    0.0000 C   0  0
   20.9101  -17.2215    0.0000 C   0  0
   23.3299  -17.2215    0.0000 C   0  0
   22.1200  -15.1171    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C00207
HMDB01659
ACETONE
M_acetone_c
M_acetone_e
M_acetone_m
D02311

> <Synonyms>
Acetone
 Dimethyl ketone
 2-Propanone
Acetone
acetone
Acetone
Acetone
Acetone
Acetone (NF)
 2-Propanone
 Acetone (TN)

> <Source>
KEGG_Compound
HMDB
BioCyc
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Acetone

> <Canonical_Smiles>
CC(=O)C

> <MMDid>
708

> <Molecular_Formula>
C3H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.041865

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   27.4952  -17.6709    0.0000 C   0  0  1  0  0  0
   27.4952  -16.2679    0.0000 C   0  0  2  0  0  0
   26.2844  -18.3695    0.0000 O   0  0
   28.7120  -18.3638    0.0000 C   0  0  1  0  0  0
   28.7120  -15.5692    0.0000 O   0  0
   26.2844  -15.5633    0.0000 C   0  0
   25.0735  -19.0682    0.0000 C   0  0  1  0  0  0
   29.9231  -17.6709    0.0000 C   0  0  2  0  0  0
   28.7120  -19.7668    0.0000 O   0  0
   29.9231  -16.2679    0.0000 C   0  0  3  0  0  0
   25.0735  -16.2679    0.0000 O   0  0
   23.8684  -18.3638    0.0000 O   0  0
   25.0735  -20.4712    0.0000 C   0  0  1  0  0  0
   31.1340  -18.3638    0.0000 O   0  0
   31.1340  -15.5692    0.0000 O   0  0
   22.6516  -19.0682    0.0000 C   0  0  1  0  0  0
   23.8684  -21.1641    0.0000 C   0  0  2  0  0  0
   26.2844  -21.1641    0.0000 O   0  0
   22.6516  -20.4712    0.0000 C   0  0  2  0  0  0
   21.4348  -18.3638    0.0000 C   0  0
   23.8684  -22.5671    0.0000 O   0  0
   21.4348  -21.1641    0.0000 O   0  0
   20.2239  -19.0682    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  4
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C00208
M_malt_c
M_malt_e
M_malt_l

> <Synonyms>
Maltose
 Malt sugar
 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
Maltose
Maltose
Maltose

> <Source>
KEGG_Compound
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Maltose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
709

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   21.5154  -16.5174    0.0000 C   0  0
   22.7246  -15.8226    0.0000 C   0  0
   20.2994  -15.8226    0.0000 O   0  0
   21.5154  -17.9897    0.0000 O   0  0
   23.9406  -16.5174    0.0000 O   0  0
   22.7246  -14.5603    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00209
HMDB02329
OXALATE
LMFA01170031
DB03902

> <Synonyms>
Oxalate
 Oxalic acid
 Ethanedioic acid
Oxalic acid
oxalate
LMFA01170031
Oxalic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Oxalate

> <Canonical_Smiles>
OC(=O)C(=O)O

> <MMDid>
710

> <Molecular_Formula>
C2H2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.99531

$$$$

  SciTegic01210910582D

 81 89  0  0  1  0            999 V2000
    0.5448    1.1448    0.0000 Co  0  2
   -0.0759    1.7379    0.0000 N   0  0
   -0.0793    0.4931    0.0000 N   0  0
    1.1897    1.7172    0.0000 N   0  0
    1.1793    0.5069    0.0000 N   0  0
   -0.6483    1.6448    0.0000 C   0  0  1  0  0  0
    0.0276    2.3069    0.0000 C   0  0
   -0.6483    0.5759    0.0000 C   0  0
    0.0207   -0.0793    0.0000 C   0  0
    1.0690    2.2897    0.0000 C   0  0
    1.7724    1.6621    0.0000 C   0  0
    1.0759   -0.0621    0.0000 C   0  0
    1.7586    0.5862    0.0000 C   0  0
   -0.9138    2.1690    0.0000 C   0  0  2  0  0  0
   -1.2172    1.4931    0.0000 C   0  0
   -0.4931    2.5793    0.0000 C   0  0  2  0  0  0
    0.5517    2.5035    0.0000 C   0  0
   -0.9138    0.0552    0.0000 C   0  0  1  0  0  0
   -0.4966   -0.3517    0.0000 C   0  0  1  0  0  0
    0.5517   -0.2862    0.0000 C   0  0
    1.5759    2.5759    0.0000 C   0  0  2  0  0  0
    2.0103    2.1931    0.0000 C   0  0  2  0  0  0
    1.9897    1.1241    0.0000 C   0  0
    1.5828   -0.3414    0.0000 C   0  0  2  0  0  0
    2.0103    0.0586    0.0000 C   0  0
   -1.4931    2.1724    0.0000 C   0  0
   -1.0690    2.7345    0.0000 C   0  0
   -0.4828    3.1586    0.0000 C   0  0
    0.5483    3.0966    0.0000 C   0  0
   -1.5517    0.0586    0.0000 C   0  0
   -0.4966   -0.9310    0.0000 C   0  0
    0.0621   -0.5000    0.0000 C   0  0
    0.5483   -0.8690    0.0000 C   0  0
    1.5759    3.1655    0.0000 C   0  0
    1.0103    2.7276    0.0000 C   0  0
    2.5897    2.1966    0.0000 C   0  0
    1.6414   -0.9241    0.0000 C   0  0
    2.5690    0.2034    0.0000 C   0  0
    2.2241   -0.4931    0.0000 C   0  0
   -1.7828    2.6759    0.0000 C   0  0
   -0.9862    3.4517    0.0000 C   0  0
   -1.7552   -0.4862    0.0000 C   0  0
   -1.0103   -1.2276    0.0000 C   0  0
    2.0759    3.4621    0.0000 C   0  0
    2.8759    2.7034    0.0000 C   0  0
    2.1724   -1.1621    0.0000 C   0  0
   -2.3621    2.6793    0.0000 N   0  0
   -1.7897    3.3138    0.0000 O   0  0
   -0.9793    4.0345    0.0000 C   0  0
   -2.3276   -0.5759    0.0000 N   0  0
   -1.3897   -0.9276    0.0000 O   0  0
   -1.0138   -1.8103    0.0000 C   0  0
    2.0724    4.0414    0.0000 N   0  0
    2.5793    3.1690    0.0000 O   0  0
    3.4586    2.7069    0.0000 C   0  0
    2.2276   -1.7414    0.0000 C   0  0
   -1.4793    4.3310    0.0000 N   0  0
   -0.4690    4.3172    0.0000 O   0  0
   -1.5172   -2.1000    0.0000 N   0  0
   -0.5138   -2.1034    0.0000 O   0  0
    3.7483    3.2103    0.0000 N   0  0
    3.7552    2.2000    0.0000 O   0  0
    1.7517   -2.0759    0.0000 N   0  0
    2.7621   -1.9828    0.0000 O   0  0
   -1.5172   -2.7000    0.0000 C   0  0
   -2.0379   -3.0035    0.0000 C   0  0
   -2.0379   -3.6069    0.0000 O   0  0
   -2.5552   -2.7000    0.0000 C   0  0
   -2.5690   -3.9172    0.0000 P   0  0
   -1.9310   -4.2000    0.0000 O   0  0
   -3.1069   -3.6069    0.0000 O   0  0
   -3.0069   -4.3517    0.0000 O   0  0
   -1.6000   -4.6655    0.0000 C   0  0
   -1.7828   -5.2103    0.0000 C   0  0  1  0  0  0
   -1.0276   -4.6724    0.0000 C   0  0
   -1.3517   -5.5000    0.0000 O   0  0
   -2.3655   -5.4035    0.0000 C   0  0
   -0.8552   -5.2207    0.0000 C   0  0  2  0  0  0
   -0.6862   -4.2138    0.0000 O   0  0
   -2.4483   -5.7966    0.0000 C   0  0
   -0.3241   -5.4310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  2  0
  5 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  2  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  1
 14 27  1  6
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  6
 19 32  1  1
 20 33  1  0
 21 34  1  1
 21 35  1  6
 22 36  1  6
 24 37  1  6
 25 38  1  0
 25 39  1  0
 26 40  1  0
 28 41  1  0
 30 42  1  0
 31 43  1  0
 34 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 43 52  1  0
 44 53  1  0
 44 54  2  0
 45 55  1  0
 46 56  1  0
 49 57  1  0
 49 58  2  0
 52 59  1  0
 52 60  2  0
 55 61  1  0
 55 62  2  0
 56 63  1  0
 56 64  2  0
 59 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 69 72  2  0
 70 73  1  0
 73 74  1  0
 73 75  1  0
 74 76  1  1
 74 77  1  0
 75 78  1  0
 75 79  1  0
 77 80  1  0
 78 81  1  0
  6  8  1  0
 10 17  2  0
 12 20  1  0
 13 23  2  0
 14 16  1  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
 78 76  1  1
M  CHG  1   1   2
M  END
> <Source_Id>
C00210

> <Synonyms>
Cobamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobamide

> <Canonical_Smiles>
CC[C@@H]1O[C@H](O)C(O)C1OP(=O)(O)OC(C)CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([Co+2]468)[C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C
@@H]5CCC(=O)N

> <MMDid>
711

> <Molecular_Formula>
C54H83CoN11O14P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
11

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1199.5201592

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   21.8935  -16.5762    0.0000 N   0  0
   22.9578  -17.3132    0.0000 C   0  0
   20.6008  -16.9916    0.0000 C   0  0  2  0  0  0
   22.3672  -15.1784    0.0000 C   0  0
   24.1919  -16.4066    0.0000 C   0  0
   23.0923  -18.7344    0.0000 N   0  0
   19.4603  -16.1435    0.0000 O   0  0
   20.1739  -18.2432    0.0000 C   0  0  1  0  0  0
   23.8176  -15.1842    0.0000 N   0  0
   25.4437  -16.9565    0.0000 C   0  0
   24.4143  -19.3251    0.0000 C   0  0
   18.3607  -16.9331    0.0000 C   0  0  1  0  0  0
   18.7877  -18.2432    0.0000 C   0  0  1  0  0  0
   20.5832  -19.5767    0.0000 O   0  0
   25.6073  -18.4420    0.0000 N   0  0
   26.5490  -16.1376    0.0000 N   0  0
   17.0564  -16.5236    0.0000 C   0  0
   18.3431  -19.5709    0.0000 O   0  0
   15.9453  -17.3600    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00212
HMDB00050
C00212
M_adn_c
M_adn_e
M_adn_l
M_adn_m
DB00640

> <Synonyms>
Adenosine
Adenosine
Adenosine
Adenosine
Adenosine
Adenosine
Adenosine
Adenosine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Adenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
712

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   25.9141  -25.2911    0.0000 C   0  0
   27.0318  -25.9393    0.0000 C   0  0
   24.5316  -25.9393    0.0000 N   0  0
   27.0318  -27.3647    0.0000 O   0  0
   28.1497  -25.2911    0.0000 O   0  0
   23.2196  -25.2911    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C00213
HMDB00271
SARCOSINE
C00213
M_sarcs_c
M_sarcs_m
M_sarcs_x

> <Synonyms>
Sarcosine
 N-Methylglycine
Sarcosine
sarcosine
Sarcosine
Sarcosine
Sarcosine
Sarcosine

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sarcosine

> <Canonical_Smiles>
CNCC(=O)O

> <MMDid>
713

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.3655   -0.1345    0.0000 C   0  0  2  0  0  0
    0.4241    0.1172    0.0000 N   0  0
   -1.0414    0.3793    0.0000 O   0  0
   -0.6103   -0.9000    0.0000 C   0  0
    1.0207   -0.4414    0.0000 C   0  0
    0.6103    0.9172    0.0000 C   0  0
   -1.7069   -0.1172    0.0000 C   0  0  1  0  0  0
   -1.4483   -0.9000    0.0000 C   0  0  1  0  0  0
    1.8138   -0.2069    0.0000 N   0  0
    0.8379   -1.2517    0.0000 O   0  0
    1.4000    1.1621    0.0000 C   0  0
   -2.4931    0.1310    0.0000 C   0  0
   -1.7035   -1.7069    0.0000 O   0  0
    1.9931    0.5897    0.0000 C   0  0
    1.5862    1.9621    0.0000 C   0  0
   -3.1034   -0.4241    0.0000 O   0  0
    2.7828    0.8276    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C00214
HMDB00273

> <Synonyms>
Thymidine
 Deoxythymidine
Thymidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thymidine

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O

> <MMDid>
714

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.1483   -0.5793    0.0000 C   0  0  1  0  0  0
    0.5724   -0.1655    0.0000 C   0  0  1  0  0  0
   -0.8586   -0.1655    0.0000 C   0  0  1  0  0  0
   -0.1414   -1.4069    0.0000 O   0  0
    0.5724    0.6621    0.0000 C   0  0  3  0  0  0
    1.2897   -0.5793    0.0000 O   0  0
   -0.8586    0.6621    0.0000 C   0  0
   -1.5724   -0.5793    0.0000 O   0  0
   -0.1483    1.0793    0.0000 O   0  0
    1.2897    1.0793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  4
  7  9  1  0
M  END
> <Source_Id>
C00216

> <Synonyms>
D-Arabinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Arabinose

> <Canonical_Smiles>
O[C@@H]1COC(O)[C@@H](O)[C@@H]1O

> <MMDid>
715

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.8372  -17.4608    0.0000 C   0  0  2  0  0  0
   25.0252  -16.7233    0.0000 C   0  0
   22.6023  -16.7994    0.0000 C   0  0
   23.8781  -18.8595    0.0000 N   0  0
   26.2601  -17.3788    0.0000 C   0  0
   21.4434  -17.5954    0.0000 O   0  0
   22.6198  -15.4007    0.0000 O   0  0
   27.4482  -16.6414    0.0000 C   0  0
   28.6830  -17.3028    0.0000 O   0  0
   27.4714  -15.2426    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00217
HMDB03339
C00025
D00007

> <Synonyms>
D-Glutamate
 D-Glutamic acid
 D-Glutaminic acid
 D-2-Aminoglutaric acid
D-Glutamic acid
L-Glutamate
L-Glutamic acid (JAN)
 Gulutamine (USP)

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Glutamate

> <Canonical_Smiles>
N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
716

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   21.5130  -16.5187    0.0000 C   0  0
   22.7270  -15.8213    0.0000 N   0  0
  1  2  1  0
M  END
> <Source_Id>
C00218
HMDB00164
NH2-
DB01828

> <Synonyms>
Methylamine
 Methanamine
Methylamine
NH2-
Methylamine

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Methylamine

> <Canonical_Smiles>
CN

> <MMDid>
717

> <Molecular_Formula>
CH5N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
31.042199

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   -1.0310    0.1103    0.0000 C   0  0
   -0.3448    0.1103    0.0000 C   0  0
   -1.6276   -0.2345    0.0000 C   0  0
    0.2517   -0.2345    0.0000 C   0  0
   -2.2207    0.1103    0.0000 C   0  0
    0.8483    0.1103    0.0000 C   0  0
   -2.9103    0.1103    0.0000 C   0  0
    1.5345    0.1103    0.0000 C   0  0
   -3.5000   -0.2345    0.0000 C   0  0
    2.1310   -0.2345    0.0000 C   0  0
   -4.1000    0.1103    0.0000 C   0  0
    2.7241    0.1103    0.0000 C   0  0
   -4.6966   -0.2345    0.0000 C   0  0
    3.4138    0.1103    0.0000 C   0  0
   -5.2897    0.1103    0.0000 C   0  0
    4.0103   -0.2345    0.0000 C   0  0
   -5.8862   -0.2345    0.0000 O   0  0
   -5.2897    0.7966    0.0000 O   0  0
    4.6034    0.1103    0.0000 C   0  0
    5.2000   -0.2345    0.0000 C   0  0
    5.7931    0.1103    0.0000 C   0  0
    6.3897   -0.2345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C00219
HMDB01043
LMFA01030001

> <Synonyms>
(5Z,8Z,11Z,14Z)-Icosatetraenoic acid
 Arachidonate
 Arachidonic acid
 cis-5,8,11,14-Eicosatetraenoic acid
Arachidonic acid
LMFA01030001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(5Z,8Z,11Z,14Z)-Icosatetraenoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
718

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   20.8893  -15.3533    0.0000 C   0  0
   20.8893  -13.9651    0.0000 C   0  0
   22.0967  -16.2165    0.0000 S   0  3
   19.6878  -16.0533    0.0000 C   0  0
   22.0967  -13.2535    0.0000 N   0  0
   19.6878  -13.2769    0.0000 C   0  0
   23.3157  -15.3591    0.0000 C   0  0
   18.4978  -15.3533    0.0000 C   0  0
   23.3098  -13.9594    0.0000 C   0  0
   18.4978  -13.9651    0.0000 C   0  0
   24.5405  -16.0533    0.0000 C   0  0
   17.3021  -16.0357    0.0000 N   0  0
   24.5172  -13.2361    0.0000 C   0  0
   25.7655  -15.3474    0.0000 C   0  0
   16.1181  -15.3358    0.0000 C   0  0
   17.2964  -17.4122    0.0000 C   0  0
   25.7479  -13.9301    0.0000 C   0  0
   26.9612  -16.0299    0.0000 N   0  0
   26.9670  -17.4006    0.0000 C   0  0
   28.1452  -15.3242    0.0000 C   0  0
   22.1900  -17.8263    0.0000 Cl  0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  7  9  2  0
  8 10  1  0
 14 17  1  0
M  CHG  2   3   1  21  -1
M  END
> <Source_Id>
C00220

> <Synonyms>
Methylene blue
 Methylthioninium chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylene blue

> <Canonical_Smiles>
[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

> <MMDid>
719

> <Molecular_Formula>
C16H18ClN3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.09099571

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   27.5681  -13.6031    0.0000 C   0  0  2  0  0  0
   27.5681  -14.9976    0.0000 C   0  0  2  0  0  0
   28.7760  -12.8970    0.0000 O   0  0
   26.3603  -12.8970    0.0000 C   0  0
   28.7760  -15.6978    0.0000 C   0  0  1  0  0  0
   26.3603  -15.6978    0.0000 O   0  0
   29.9955  -13.5972    0.0000 C   0  0  2  0  0  0
   25.2924  -13.8015    0.0000 O   0  0
   29.9955  -14.9976    0.0000 C   0  0  2  0  0  0
   28.7817  -17.0983    0.0000 O   0  0
   31.2091  -12.8970    0.0000 O   0  0
   31.2091  -15.6978    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00221
HMDB00516

> <Synonyms>
beta-D-Glucose
Beta-D-Glucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Glucose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
720

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0
    0.5966    0.0690    0.0000 C   0  0
   -0.8345    0.0690    0.0000 C   0  0
    1.3103   -0.3448    0.0000 O   0  0
    0.5966    0.8931    0.0000 O   0  0
   -1.5483   -0.3448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
M  END
> <Source_Id>
C00222
HMDB11111
MALONATE-S-ALD

> <Synonyms>
3-Oxopropanoate
 Malonate semialdehyde
Malonic semialdehyde
malonate semialdehyde

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Oxopropanoate

> <Canonical_Smiles>
OC(=O)CC=O

> <MMDid>
721

> <Molecular_Formula>
C3H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.016045

$$$$

  SciTegic01210910582D

 59 62  0  0  1  0            999 V2000
   19.7400  -13.0900    0.0000 N   0  0
   19.1800  -15.3300    0.0000 C   0  0  1  0  0  0
   17.4300  -13.0900    0.0000 C   0  0
   19.7400  -11.7600    0.0000 C   0  0
   18.7600  -16.4500    0.0000 C   0  0  1  0  0  0
   18.1300  -14.5600    0.0000 O   0  0
   17.4300  -11.7600    0.0000 C   0  0
   16.3100  -13.7200    0.0000 N   0  0
   18.5500  -11.0600    0.0000 N   0  0
   17.4300  -16.4500    0.0000 C   0  0  1  0  0  0
   19.5300  -17.5000    0.0000 O   0  0
   17.0800  -15.2600    0.0000 C   0  0  1  0  0  0
   16.3100  -11.1300    0.0000 C   0  0
   15.1900  -13.0900    0.0000 C   0  0
   16.8000  -17.3600    0.0000 O   0  0
   15.8200  -14.9100    0.0000 C   0  0
   15.1900  -11.7600    0.0000 N   0  0
   16.3100   -9.8000    0.0000 N   0  0
   15.4000  -17.3600    0.0000 P   0  0
   14.0700  -15.6800    0.0000 O   0  0
   15.4000  -16.1700    0.0000 O   0  0
   14.1400  -17.3600    0.0000 O   0  0
   15.4000  -18.6900    0.0000 O   0  0
   12.0400  -15.6800    0.0000 P   0  0
   12.0400  -18.4100    0.0000 O   0  0
   12.0400  -14.4900    0.0000 O   0  0
   10.7800  -15.6800    0.0000 O   0  0
   12.0400  -21.0700    0.0000 P   0  0
   13.4400  -21.0700    0.0000 O   0  0
   12.0400  -22.5400    0.0000 O   0  0
   10.7800  -21.0700    0.0000 O   0  0
   14.4900  -20.4400    0.0000 C   0  0
   15.6100  -21.0700    0.0000 C   0  0
   16.7300  -20.4400    0.0000 C   0  0
   15.6100  -22.1200    0.0000 C   0  0
   15.6100  -19.7400    0.0000 C   0  0
   17.8500  -21.0700    0.0000 C   0  0
   16.7300  -19.1100    0.0000 O   0  0
   18.9700  -20.4400    0.0000 N   0  0
   17.8500  -22.2600    0.0000 O   0  0
   20.0200  -21.0700    0.0000 C   0  0
   21.1400  -20.4400    0.0000 C   0  0
   22.2600  -21.0700    0.0000 C   0  0
   23.3800  -20.4400    0.0000 N   0  0
   22.2600  -22.2600    0.0000 O   0  0
   24.5000  -21.0700    0.0000 C   0  0
   25.6200  -20.4400    0.0000 C   0  0
   26.6700  -21.0700    0.0000 S   0  0
   27.8824  -20.3700    0.0000 C   0  0
   29.0949  -21.0700    0.0000 C   0  0
   30.3073  -20.3700    0.0000 C   0  0
   31.5197  -21.0700    0.0000 C   0  0
   27.8824  -18.9702    0.0000 O   0  0
   31.5197  -22.4699    0.0000 C   0  0
   32.7322  -23.1699    0.0000 C   0  0
   33.9446  -22.4699    0.0000 C   0  0
   33.9446  -21.0700    0.0000 C   0  0
   32.7322  -20.3700    0.0000 C   0  0
   35.1611  -23.1722    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 49 53  2  0
 52 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 52 58  1  0
 56 59  1  0
M  END
> <Source_Id>
C00223

> <Synonyms>
p-Coumaroyl-CoA
 4-Coumaroyl-CoA
 4-Hydroxycinnamoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Coumaroyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c4ccc(O)cc4

> <MMDid>
722

> <Molecular_Formula>
C30H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.151995

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   26.9727  -15.8044    0.0000 N   0  0
   25.6584  -15.3894    0.0000 C   0  0
   25.8156  -17.7995    0.0000 C   0  0  2  0  0  0
   27.7774  -14.7041    0.0000 C   0  0
   25.6584  -14.0060    0.0000 C   0  0
   24.4575  -16.0874    0.0000 N   0  0
   24.7025  -17.0008    0.0000 O   0  0
   25.3944  -19.1073    0.0000 C   0  0  1  0  0  0
   26.9789  -13.5784    0.0000 N   0  0
   24.4575  -13.3207    0.0000 C   0  0
   23.2753  -15.3894    0.0000 C   0  0
   23.6022  -17.7995    0.0000 C   0  0  1  0  0  0
   24.0173  -19.1073    0.0000 C   0  0  1  0  0  0
   26.1929  -20.2078    0.0000 O   0  0
   23.2753  -14.0060    0.0000 N   0  0
   24.4575  -11.9498    0.0000 N   0  0
   22.3068  -17.3719    0.0000 C   0  0
   23.2124  -20.2078    0.0000 O   0  0
   22.0302  -16.0325    0.0000 O   0  0
   20.6530  -16.0263    0.0000 P   0  0
   19.2949  -16.0325    0.0000 O   0  0
   20.6530  -14.5917    0.0000 O   0  0
   20.6468  -17.3970    0.0000 O   0  0
   17.9179  -16.0263    0.0000 S   0  0
   17.9179  -14.5917    0.0000 O   0  0
   16.5533  -16.0263    0.0000 O   0  0
   17.9115  -17.3970    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00224
HMDB01003

> <Synonyms>
Adenylyl sulfate
 Adenosine 5'-phosphosulfate
 APS
 5'-Adenylyl sulfate
Adenosine phosphosulfate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Adenylyl sulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
723

> <Molecular_Formula>
C10H14N5O10PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.019903

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.3828   -0.0034    0.0000 C   0  0
    0.4310    0.0034    0.0000 C   0  0
   -0.7931   -0.7276    0.0000 C   0  0
   -0.8069    0.7138    0.0000 C   0  0
    0.8517   -0.7103    0.0000 C   0  0
    0.8379    0.7207    0.0000 C   0  0
   -1.6172   -0.7276    0.0000 C   0  0
   -1.6310    0.7000    0.0000 C   0  0
    1.6793   -0.7103    0.0000 C   0  0
    1.6655    0.7310    0.0000 C   0  0
   -2.0345   -0.0103    0.0000 N   0  3
    2.0862    0.0138    0.0000 N   0  3
   -2.8552   -0.0172    0.0000 C   0  0
    2.9035    0.0241    0.0000 C   0  0
   -3.8172   -0.0138    0.0000 Cl  0  5
    3.4828    0.0276    0.0000 Cl  0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  8 11  2  0
 10 12  2  0
M  CHG  4  11   1  12   1  15  -1  16  -1
M  END
> <Source_Id>
C00225

> <Synonyms>
Methyl viologen
 Paraquat dichloride
 1,1'-Dimethyl-4,4'-bipyridinium dichloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl viologen

> <Canonical_Smiles>
[Cl-].[Cl-].C[n+]1ccc(cc1)c2cc[n+](C)cc2

> <MMDid>
724

> <Molecular_Formula>
C12H14Cl2N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.05340342

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.3911  -16.1436    0.0000 P   0  0
   22.1056  -16.1573    0.0000 O   0  0
   24.6698  -16.1573    0.0000 O   0  0
   23.3974  -17.6090    0.0000 O   0  0
   23.3911  -14.7545    0.0000 O   0  0
   20.8968  -15.4565    0.0000 C   0  0
   19.7513  -16.1573    0.0000 C   0  0
   20.8968  -14.1245    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C00227
HMDB01494
ACETYL-P
DB02897

> <Synonyms>
Acetyl phosphate
Acetylphosphate
acetylphosphate
Acetylphosphate

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Acetyl phosphate

> <Canonical_Smiles>
CC(=O)OP(=O)(O)O

> <MMDid>
725

> <Molecular_Formula>
C2H5O5P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.987462

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1310    0.5276    0.0000 C   0  0
    0.5862    0.1138    0.0000 C   0  0
   -0.8517    0.1138    0.0000 C   0  0
   -0.1276    1.3552    0.0000 C   0  0
    0.5862   -0.7172    0.0000 C   0  0
   -0.8517   -0.7172    0.0000 C   0  0
   -0.8448    1.7690    0.0000 O   0  0
    0.5897    1.7724    0.0000 O   0  0
   -0.1310   -1.1310    0.0000 C   0  0
    1.3000   -1.1276    0.0000 O   0  0
   -0.1276   -1.9586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  9 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C00230
HMDB01856
3,4-DIHYDROXYBENZOATE
DB03946

> <Synonyms>
3,4-Dihydroxybenzoate
 3,4-Dihydroxybenzoic acid
 Protocatechuate
 Protocatechuic acid
Protocatechuic acid
protocatechuate
3,4-Dihydroxybenzoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3,4-Dihydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(O)c(O)c1

> <MMDid>
726

> <Molecular_Formula>
C7H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.02661

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   20.7212  -15.8512    0.0000 C   0  0  1  0  0  0
   21.9315  -16.5531    0.0000 C   0  0  1  0  0  0
   19.5106  -16.5531    0.0000 C   0  0
   20.7212  -14.4539    0.0000 O   0  0
   23.1486  -15.8512    0.0000 C   0  0
   21.9315  -17.9502    0.0000 O   0  0
   18.2937  -15.8512    0.0000 C   0  0
   19.5106  -17.9502    0.0000 O   0  0
   24.3590  -16.5531    0.0000 O   0  0
   17.0832  -16.5531    0.0000 O   0  0
   25.7563  -16.5465    0.0000 P   0  0
   27.1599  -16.5465    0.0000 O   0  0
   25.7563  -15.0729    0.0000 O   0  0
   25.7563  -17.9438    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C00231
HMDB00868

> <Synonyms>
D-Xylulose 5-phosphate
Xylulose 5-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Xylulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
727

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.7306  -15.8055    0.0000 C   0  0
   21.5143  -16.5070    0.0000 C   0  0
   23.9403  -16.5070    0.0000 C   0  0
   22.7306  -14.4727    0.0000 O   0  0
   20.3046  -15.8055    0.0000 C   0  0
   25.1501  -15.8055    0.0000 O   0  0
   23.9403  -18.1134    0.0000 O   0  0
   19.0947  -16.5070    0.0000 C   0  0
   20.3046  -14.4727    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C00233
HMDB00695
2K-4CH3-PENTANOATE
DB03229

> <Synonyms>
4-Methyl-2-oxopentanoate
 2-Oxoisocaproate
Ketoleucine
2-ketoisocaproate
2-Oxo-4-Methylpentanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Methyl-2-oxopentanoate

> <Canonical_Smiles>
CC(C)CC(=O)C(=O)O

> <MMDid>
728

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   -3.8276   -0.2793    0.0000 C   0  0
   -3.8276    0.4793    0.0000 C   0  0
   -3.1621   -0.6586    0.0000 N   0  0
   -4.4828   -0.6621    0.0000 C   0  0
   -3.1690    0.8655    0.0000 N   0  0
   -4.4828    0.8552    0.0000 N   0  0
   -2.1931   -0.1966    0.0000 C   0  0
   -5.1345   -0.2793    0.0000 N   0  0
   -4.4862   -1.4138    0.0000 O   0  0
   -2.2069    0.5345    0.0000 C   0  0
   -5.1345    0.4793    0.0000 C   0  0
   -1.5690   -0.6000    0.0000 C   0  0
   -5.7828    0.8552    0.0000 N   0  0
   -0.9207   -0.2241    0.0000 N   0  0
   -0.1966   -0.4207    0.0000 C   0  0
   -0.9034    0.4345    0.0000 C   0  0
    0.1828    0.2379    0.0000 C   0  0
    0.1897   -1.0724    0.0000 C   0  0
   -0.2448    0.7655    0.0000 O   0  0
    0.8966    0.2276    0.0000 C   0  0
    0.9414   -1.0690    0.0000 C   0  0
    1.3172   -0.4103    0.0000 C   0  0
    1.9586   -0.0310    0.0000 C   0  0
    2.6655   -0.4621    0.0000 N   0  0
    1.9552    0.7207    0.0000 O   0  0
    3.6862    0.0172    0.0000 C   0  0
    4.3379   -0.3552    0.0000 C   0  0
    3.6828    0.7655    0.0000 C   0  0
    4.9862    0.0276    0.0000 C   0  0
    4.3276    1.1448    0.0000 O   0  0
    3.0310    1.1379    0.0000 O   0  0
    5.6379   -0.3448    0.0000 C   0  0
    5.6414   -1.0931    0.0000 O   0  0
    6.2828    0.0379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  2  0
 17 20  2  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
  7 10  1  0
  8 11  1  0
 21 22  2  0
M  END
> <Source_Id>
C00234

> <Synonyms>
10-Formyltetrahydrofolate
 10-Formyl-THF

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Formyltetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(NC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
729

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   -2.2621   -0.0759    0.0000 P   0  0
   -1.4310   -0.0897    0.0000 O   0  0
   -3.0759   -0.0759    0.0000 O   0  0
   -2.2483    0.7103    0.0000 O   0  0
   -2.2690   -0.8552    0.0000 O   0  0
   -0.6897    0.3379    0.0000 C   0  0
    0.0517   -0.0897    0.0000 C   0  0  1  0  0  0
   -0.6897    1.1931    0.0000 O   0  0
    0.7862    0.3379    0.0000 C   0  0
    0.0517   -0.9448    0.0000 O   0  0
    1.5310   -0.0897    0.0000 O   0  0
    2.3517   -0.0897    0.0000 P   0  0
    3.1897   -0.1034    0.0000 O   0  0
    2.3655    0.7069    0.0000 O   0  0
    2.3448   -0.8759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C00236

> <Synonyms>
3-Phospho-D-glyceroyl phosphate
 1,3-Bisphospho-D-glycerate
 (R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Phospho-D-glyceroyl phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)C(=O)OP(=O)(O)O

> <MMDid>
730

> <Molecular_Formula>
C3H8O10P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.959274

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   22.5400  -12.3200    0.0000 O   0  3
   21.1400  -12.3200    0.0000 C   0  5
  1  2  3  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C00237
HMDB01361
CARBON-MONOXIDE
M_co_c

> <Synonyms>
CO
 Carbon monoxide
Carbon monoxide
CO
Carbon monoxide

> <Source>
KEGG_Compound
HMDB
BioCyc
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CO

> <Canonical_Smiles>
[C-]#[O+]

> <MMDid>
731

> <Molecular_Formula>
CO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
27.994915

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 K   0  3
M  CHG  1   1   1
M  END
> <Source_Id>
C00238
K+
M_k_c
M_k_e
M_k_g

> <Synonyms>
Potassium
 K+
K+
potassium
potassium
potassium

> <Source>
KEGG_Compound
BioCyc
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Potassium

> <Canonical_Smiles>
[K+]

> <MMDid>
732

> <Molecular_Formula>
K

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
38.9642559

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
    1.3310    0.3069    0.0000 N   0  0
    0.5379    0.0483    0.0000 C   0  0  2  0  0  0
    1.9517   -0.2448    0.0000 C   0  0
    1.5035    1.1172    0.0000 C   0  0
   -0.1069    0.5207    0.0000 O   0  0
    0.2966   -0.7621    0.0000 C   0  0
    2.7414    0.0172    0.0000 N   0  0
    1.7862   -1.0517    0.0000 O   0  0
    2.2862    1.3793    0.0000 C   0  0
   -0.7793    0.0276    0.0000 C   0  0  1  0  0  0
   -0.5345   -0.7621    0.0000 C   0  0  1  0  0  0
    2.9103    0.8276    0.0000 C   0  0
   -1.5690    0.2828    0.0000 C   0  0
   -1.0241   -1.4241    0.0000 O   0  0
    3.6966    1.0862    0.0000 N   0  0
   -2.1793   -0.2724    0.0000 O   0  0
   -3.0035   -0.2724    0.0000 P   0  0
   -3.0069   -1.0966    0.0000 O   0  0
   -3.8276   -0.2724    0.0000 O   0  0
   -3.0069    0.5517    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  1
 11 14  1  6
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C00239
HMDB01202

> <Synonyms>
dCMP
 Deoxycytidylic acid
 Deoxycytidine monophosphate
 Deoxycytidylate
 2'-Deoxycytidine 5'-monophosphate
dCMP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dCMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2

> <MMDid>
733

> <Molecular_Formula>
C9H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.056939

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   23.4323  -15.4818    0.0000 C   0  0  1  0  0  0
   23.4323  -14.0820    0.0000 C   0  0  2  0  0  0
   22.2192  -16.1758    0.0000 O   0  0
   24.6337  -16.1758    0.0000 C   0  0  1  0  0  0
   24.6337  -13.3762    0.0000 O   0  0
   22.2192  -13.3762    0.0000 C   0  0
   21.0002  -16.8817    0.0000 C   0  0  2  0  0  0
   25.8528  -15.4818    0.0000 C   0  0  2  0  0  0
   24.6337  -17.5757    0.0000 O   0  0
   25.8528  -14.0820    0.0000 C   0  0  1  0  0  0
   21.1517  -14.2862    0.0000 O   0  0
   19.7812  -16.1758    0.0000 O   0  0
   21.0002  -18.2814    0.0000 C   0  0  1  0  0  0
   27.0601  -16.1758    0.0000 O   0  0
   27.0601  -13.3762    0.0000 O   0  0
   18.5738  -16.8817    0.0000 C   0  0  1  0  0  0
   19.7812  -18.9813    0.0000 C   0  0  2  0  0  0
   22.2133  -18.9813    0.0000 O   0  0
   18.5738  -18.2814    0.0000 C   0  0  1  0  0  0
   17.3664  -16.1758    0.0000 C   0  0
   19.7869  -20.3811    0.0000 O   0  0
   17.3664  -18.9813    0.0000 O   0  0
   16.2991  -17.0857    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  1
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C00243
HMDB00186

> <Synonyms>
Lactose
 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose
 Milk sugar
 alpha-Lactose
 Anhydrous lactose
Alpha-Lactose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lactose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
734

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1026  -15.8491    0.0000 N   0  0
   22.1026  -17.3269    0.0000 O   0  0
   23.3700  -15.1250    0.0000 O   0  0
   20.7651  -15.1190    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
M  END
> <Source_Id>
C00244
D02313

> <Synonyms>
Nitrate
 Nitric acid
Nitric acid (NF)
 Nitrate

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrate

> <Canonical_Smiles>
ON(=O)=O

> <MMDid>
735

> <Molecular_Formula>
HNO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.995644

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.1172   -0.3448    0.0000 C   0  0
   -0.5966    0.0690    0.0000 C   0  0
    0.8379    0.0690    0.0000 C   0  0
   -1.3172   -0.3448    0.0000 O   0  0
   -0.5966    0.9000    0.0000 O   0  0
    1.5552   -0.3448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C00246
HMDB00039
BUTYRIC_ACID
LMFA01010004
DB03568

> <Synonyms>
Butanoic acid
 Butanoate
 Butyrate
 Butyric acid
Butyric acid
butyrate
LMFA01010004
Butanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Butanoic acid

> <Canonical_Smiles>
CCCC(=O)O

> <MMDid>
736

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.3172    0.6103    0.0000 C   0  0  3  0  0  0
    0.3172   -0.2172    0.0000 C   0  0  2  0  0  0
   -0.3966    1.0241    0.0000 O   0  0
    1.0345    1.0241    0.0000 C   0  0
    0.9000    0.0276    0.0000 O   0  0
   -0.3966   -0.6310    0.0000 C   0  0  1  0  0  0
    1.0345   -0.6310    0.0000 O   0  0
   -1.1172    0.6103    0.0000 C   0  0
    1.6621    0.4862    0.0000 O   0  0
   -1.1172   -0.2172    0.0000 C   0  0  2  0  0  0
   -0.3966   -1.4586    0.0000 O   0  0
   -1.8310   -0.6310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  6
 10 12  1  1
  8 10  1  0
M  END
> <Source_Id>
C00247

> <Synonyms>
L-Sorbose
 L-xylo-Hexulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Sorbose

> <Canonical_Smiles>
OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
737

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   28.7000  -15.7500    0.0000 S   0  0
   27.3000  -15.7500    0.0000 S   0  0
   26.8800  -17.0800    0.0000 C   0  0
   28.0000  -17.9200    0.0000 C   0  0
   29.1200  -17.0800    0.0000 C   0  0
   30.3100  -17.7800    0.0000 C   0  0
   31.5700  -17.0800    0.0000 C   0  0
   32.7600  -17.7800    0.0000 C   0  0
   33.9500  -17.0800    0.0000 C   0  0
   35.2100  -17.7800    0.0000 C   0  0
   36.4000  -17.0800    0.0000 N   0  0
   35.2100  -19.1800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00248
HMDB00962
HMDB06877
HMDB06950
LIPOAMIDE

> <Synonyms>
Lipoamide
 Thioctic acid amide
Lipoamide
Lipoamide
Lipoamide
lipoamide

> <Source>
KEGG_Compound
HMDB
HMDB
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Lipoamide

> <Canonical_Smiles>
NC(=O)CCCCC1CCSS1

> <MMDid>
738

> <Molecular_Formula>
C8H15NOS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.059506

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   20.9144  -17.1938    0.0000 C   0  0  2  0  0  0
   20.9144  -15.7895    0.0000 C   0  0
   19.6897  -17.9120    0.0000 C   0  0  1  0  0  0
   22.1900  -17.9629    0.0000 O   0  0
   19.6897  -15.0906    0.0000 C   0  0
   18.4777  -17.1938    0.0000 C   0  0
   19.6833  -19.3036    0.0000 O   0  0
   23.3956  -17.2638    0.0000 C   0  0
   18.4777  -15.7895    0.0000 C   0  0
   19.6833  -13.6926    0.0000 C   0  0
   24.6075  -17.9564    0.0000 C   0  0
   23.3956  -15.9360    0.0000 C   0  0
   20.8952  -13.0000    0.0000 O   0  0
   18.4714  -13.0065    0.0000 O   0  0
   24.6075  -19.3543    0.0000 O   0  0
   25.6731  -17.3210    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
  6  9  2  0
M  END
> <Source_Id>
C00251

> <Synonyms>
Chorismate
 Chorismic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chorismate

> <Canonical_Smiles>
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)O)C(=O)O

> <MMDid>
739

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -0.8621    0.2862    0.0000 C   0  0  2  0  0  0
   -1.5862    0.7000    0.0000 O   0  0
   -0.1483    0.7034    0.0000 O   0  0
   -0.8621   -0.5414    0.0000 C   0  0  1  0  0  0
   -2.2966    0.2828    0.0000 C   0  0  1  0  0  0
    0.4828    1.2414    0.0000 C   0  0
   -1.5862   -0.9552    0.0000 C   0  0  2  0  0  0
   -0.1517   -0.9552    0.0000 O   0  0
   -2.2966   -0.5414    0.0000 C   0  0  2  0  0  0
   -3.0138    0.7000    0.0000 C   0  0
    1.2000    0.8276    0.0000 C   0  0  2  0  0  0
   -1.5862   -1.7828    0.0000 O   0  0
   -3.0138   -0.9552    0.0000 O   0  0
   -3.6448    0.1621    0.0000 O   0  0
    1.2000    0.0000    0.0000 C   0  0  2  0  0  0
    1.9103    1.2414    0.0000 O   0  0
    1.9103   -0.4138    0.0000 C   0  0  1  0  0  0
    0.4828   -0.4138    0.0000 O   0  0
    2.6310    0.8276    0.0000 C   0  0  3  0  0  0
    2.6310    0.0000    0.0000 C   0  0  2  0  0  0
    1.9103   -1.2414    0.0000 O   0  0
    3.3448    1.2414    0.0000 O   0  0
    3.3448   -0.4138    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
 17 21  1  1
 19 22  1  4
 20 23  1  6
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C00252
HMDB02923

> <Synonyms>
Isomaltose
 Brachiose
Isomaltose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isomaltose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
740

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   25.1352  -16.9986    0.0000 C   0  0
   23.9013  -16.3004    0.0000 C   0  0
   25.1469  -18.3372    0.0000 C   0  0
   26.3341  -16.2944    0.0000 C   0  0
   22.6849  -17.0102    0.0000 C   0  0
   23.9013  -19.1114    0.0000 N   0  0
   27.5389  -16.9812    0.0000 O   0  0
   26.3108  -14.9035    0.0000 O   0  0
   22.6908  -18.4130    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C00253
HMDB01488
D00049
DB00627

> <Synonyms>
Nicotinate
 Nicotinic acid
 Niacin
 3-Pyridinecarboxylic acid
Nicotinic acid
Nicotinic acid (JP15/INN)
 Niacin (USP)
 Niacor (TN)
 Niaspan (TN)
Niacin

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Nicotinate

> <Canonical_Smiles>
OC(=O)c1cccnc1

> <MMDid>
741

> <Molecular_Formula>
C6H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.032029

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   20.9491  -15.5300    0.0000 C   0  0  1  0  0  0
   22.1428  -14.8239    0.0000 C   0  0
   19.7423  -16.2232    0.0000 C   0  0
   22.1751  -16.2232    0.0000 C   0  0
   19.7294  -14.8303    0.0000 C   0  0
   23.3625  -15.5106    0.0000 C   0  0
   19.7423  -17.6353    0.0000 C   0  0
   22.1751  -17.6353    0.0000 C   0  0
   19.7294  -13.4310    0.0000 O   0  0
   18.5226  -15.5300    0.0000 O   0  0
   24.5628  -14.7982    0.0000 C   0  0
   23.3753  -16.9736    0.0000 O   0  0
   20.9491  -18.3479    0.0000 C   0  0  1  0  0  0
   25.7761  -15.4849    0.0000 O   0  0
   24.5436  -13.4688    0.0000 O   0  0
   19.7994  -19.0411    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  1
  8 13  1  0
M  END
> <Source_Id>
C00254

> <Synonyms>
Prephenate
 Prephenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prephenate

> <Canonical_Smiles>
O[C@@H]1C=C[C@@](CC(=O)C(=O)O)(C=C1)C(=O)O

> <MMDid>
742

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   23.5243  -24.0144    0.0000 C   0  0
   23.5243  -22.6139    0.0000 C   0  0
   22.3339  -21.9136    0.0000 C   0  0
   21.0734  -22.6139    0.0000 C   0  0
   21.0734  -24.0144    0.0000 C   0  0
   22.3339  -24.7147    0.0000 C   0  0
   24.7372  -24.7147    0.0000 N   0  0
   25.9502  -24.0144    0.0000 C   0  0
   25.9502  -22.6139    0.0000 C   0  0
   24.7372  -21.9136    0.0000 N   0  0
   27.1631  -24.7147    0.0000 C   0  0
   28.3759  -24.0144    0.0000 N   0  0
   28.3759  -22.6139    0.0000 C   0  0
   27.1631  -21.9136    0.0000 N   0  0
   24.7372  -20.5133    0.0000 C   0  0
   23.5075  -19.8031    0.0000 C   0  0  2  0  0  0
   23.5077  -18.4123    0.0000 C   0  0  1  0  0  0
   22.3030  -20.4985    0.0000 O   0  0
   24.7332  -17.7050    0.0000 O   0  0
   22.3074  -17.7190    0.0000 C   0  0  1  0  0  0
   21.1174  -18.4059    0.0000 O   0  0
   22.3075  -16.3116    0.0000 C   0  0
   21.1144  -15.6227    0.0000 O   0  0
   19.8663  -21.9036    0.0000 C   0  0
   19.8663  -24.7247    0.0000 C   0  0
   27.1631  -26.1153    0.0000 O   0  0
   29.5740  -21.9221    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  6
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  2  0
 13 27  2  0
M  END
> <Source_Id>
C00255
DB00140

> <Synonyms>
Riboflavin
 Lactoflavin
 7,8-Dimethyl-10-ribitylisoalloxazine
 Vitamin B2
Riboflavin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Riboflavin

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C

> <MMDid>
743

> <Molecular_Formula>
C17H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.138286

$$$$

  SciTegic01210910582D

  6  5  0  0  1  0            999 V2000
    0.3586   -0.2034    0.0000 C   0  0  1  0  0  0
   -0.3586    0.2069    0.0000 C   0  0
    0.3586   -1.0345    0.0000 C   0  0
    1.0759    0.2069    0.0000 O   0  0
   -0.3586    1.0379    0.0000 O   0  0
   -1.0759   -0.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00256
HMDB01311

> <Synonyms>
(R)-Lactate
 D-Lactate
 D-Lactic acid
 D-2-Hydroxypropanoic acid
 D-2-Hydroxypropionic acid
D-Lactic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-Lactate

> <Canonical_Smiles>
C[C@@H](O)C(=O)O

> <MMDid>
744

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.0690    0.2207    0.0000 C   0  0
   -0.0724   -0.6034    0.0000 C   0  0
   -0.0655    1.0483    0.0000 C   0  0
   -0.8931    0.2207    0.0000 O   0  0
   -0.0759   -1.4276    0.0000 C   0  0
    0.7517   -0.6034    0.0000 O   0  0
   -0.0690    1.8724    0.0000 C   0  0
    0.7621    1.0414    0.0000 O   0  0
   -0.0793   -2.2517    0.0000 C   0  0
    0.7483   -1.4310    0.0000 O   0  0
   -0.7862    2.2862    0.0000 O   0  0
    0.6448    2.2897    0.0000 O   0  0
   -0.7966   -2.6621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C00257
C00514
C00770
C00800
C00880
C15930
CPD-2341
CPD0-1083
D-ALTRONATE
D-MANNONATE
D-GALACTONATE
GLUCONATE
L-IDONATE
C00257
DB04304

> <Synonyms>
D-Gluconic acid
 D-Gluconate
 D-gluco-Hexonic acid
D-Mannonate
L-Idonate
L-Gulonate
 L-Gulonic acid
 Gulonate
 Gulonic acid
D-Galactonate
 D-Galactonic acid
L-Galactonate
 L-Galactonic acid
D-gulonate
L-galactonate
D-altronate
D-mannonate
D-galactonate
D-gluconoate
L-idonate
D-Gluconic acid
Gluconic Acid

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Gluconic acid

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)C(=O)O

> <MMDid>
745

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
    0.1034   -0.1759    0.0000 C   0  0  1  0  0  0
   -0.6138    0.2345    0.0000 C   0  0
    0.8172    0.2345    0.0000 C   0  0
    0.1034   -1.0035    0.0000 O   0  0
   -1.3276   -0.1759    0.0000 O   0  0
   -0.6138    1.0621    0.0000 O   0  0
    1.5310   -0.1759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00258
HMDB00139

> <Synonyms>
D-Glycerate
 Glycerate
 (R)-Glycerate
 Glyceric acid
Glyceric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glycerate

> <Canonical_Smiles>
OC[C@@H](O)C(=O)O

> <MMDid>
746

> <Molecular_Formula>
C3H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.02661

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.1448   -0.5759    0.0000 C   0  0  2  0  0  0
    0.5724   -0.1655    0.0000 C   0  0  2  0  0  0
   -0.8621   -0.1655    0.0000 C   0  0  2  0  0  0
   -0.1448   -1.4034    0.0000 O   0  0
    0.5724    0.6586    0.0000 C   0  0  3  0  0  0
    1.2897   -0.5759    0.0000 O   0  0
   -0.8621    0.6586    0.0000 C   0  0
   -1.5759   -0.5759    0.0000 O   0  0
   -0.1448    1.0724    0.0000 O   0  0
    1.2897    1.0724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  4
  7  9  1  0
M  END
> <Source_Id>
C00259
HMDB00646
C00259

> <Synonyms>
L-Arabinose
 L-Arabinopyranose
L-Arabinose
L-Arabinose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Arabinose

> <Canonical_Smiles>
O[C@H]1COC(O)[C@H](O)[C@H]1O

> <MMDid>
747

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.1965  -17.0263    0.0000 C   0  0
   19.9947  -17.7168    0.0000 C   0  0
   22.4178  -17.7168    0.0000 C   0  0
   21.1902  -15.6324    0.0000 C   0  0
   19.9947  -19.1233    0.0000 C   0  0
   22.4178  -19.1233    0.0000 C   0  0
   22.3922  -14.9356    0.0000 O   0  0
   21.1965  -19.8393    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C00261
HMDB06115
BENZALDEHYDE
D02314

> <Synonyms>
Benzaldehyde
 Benzoic aldehyde
Benzaldehyde
benzaldehyde
Benzaldehyde (NF)

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Benzaldehyde

> <Canonical_Smiles>
O=Cc1ccccc1

> <MMDid>
748

> <Molecular_Formula>
C7H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.041865

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   22.1372  -16.1809    0.0000 C   0  0
   22.1372  -17.4963    0.0000 C   0  0
   20.9951  -15.5351    0.0000 C   0  0
   23.2733  -15.5231    0.0000 N   0  0
   20.9951  -18.1662    0.0000 N   0  0
   24.4154  -17.4963    0.0000 N   0  0
   19.8709  -16.1809    0.0000 N   0  0
   20.9951  -14.2316    0.0000 O   0  0
   24.4154  -16.1809    0.0000 C   0  0
   19.8709  -17.4963    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C00262
HYPOXANTHINE

> <Synonyms>
Hypoxanthine
 Purine-6-ol
hypoxanthine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hypoxanthine

> <Canonical_Smiles>
O=C1NC=Nc2[nH]cnc12

> <MMDid>
749

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   -0.1793   -0.2069    0.0000 C   0  0  1  0  0  0
    0.5379    0.2069    0.0000 C   0  0
   -0.8966    0.2069    0.0000 C   0  0
   -0.1793   -1.0345    0.0000 N   0  0
    1.2552   -0.2069    0.0000 C   0  0
   -1.6138   -0.2069    0.0000 O   0  0
   -0.8966    1.0345    0.0000 O   0  0
    1.9724    0.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C00263
HMDB00719
M_hom_DASH_L_c
M_hom_DASH_L_e

> <Synonyms>
L-Homoserine
 2-Amino-4-hydroxybutyric acid
L-Homoserine
L-Homoserine
L-Homoserine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Homoserine

> <Canonical_Smiles>
N[C@@H](CCO)C(=O)O

> <MMDid>
750

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   21.5147  -16.5177    0.0000 C   0  0  2  0  0  0
   22.7253  -15.8223    0.0000 C   0  0  2  0  0  0
   20.2974  -15.8223    0.0000 C   0  0
   21.5147  -17.9216    0.0000 O   0  0
   23.9426  -16.5177    0.0000 C   0  0
   22.7253  -14.4184    0.0000 O   0  0
   19.0869  -16.5177    0.0000 S   0  0
   25.1531  -15.8223    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C00265
M_dtt_c

> <Synonyms>
Dithiothreitol
 1,4-Dithiothreitol
 threo-1,4-Dimercapto-2,3-butanediol
Dithiothreitol

> <Source>
KEGG_Compound
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dithiothreitol

> <Canonical_Smiles>
O[C@@H](CS)[C@@H](O)CS

> <MMDid>
751

> <Molecular_Formula>
C4H10O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.012222

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   27.5681  -13.5972    0.0000 C   0  0  2  0  0  0
   27.5681  -14.9977    0.0000 C   0  0  2  0  0  0
   28.7760  -12.8970    0.0000 O   0  0
   26.3543  -12.8970    0.0000 C   0  0
   28.7760  -15.6979    0.0000 C   0  0  1  0  0  0
   26.3543  -15.6979    0.0000 O   0  0
   29.9955  -13.5972    0.0000 C   0  0  1  0  0  0
   25.2923  -13.8074    0.0000 O   0  0
   29.9955  -14.9977    0.0000 C   0  0  2  0  0  0
   28.7760  -17.0983    0.0000 O   0  0
   31.2034  -12.8970    0.0000 O   0  0
   31.2034  -15.6979    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  6
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00267
HMDB03345

> <Synonyms>
alpha-D-Glucose
Alpha-D-Glucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-D-Glucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
752

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   24.1331  -22.3050    0.0000 C   0  0
   24.1339  -20.8871    0.0000 C   0  0
   22.9073  -23.0220    0.0000 N   0  0
   25.3580  -23.0059    0.0000 N   0  0
   22.8973  -20.1805    0.0000 N   0  0
   25.3597  -20.1761    0.0000 C   0  0
   21.6707  -22.3154    0.0000 C   0  0
   26.5604  -22.3066    0.0000 C   0  0
   21.6482  -20.8974    0.0000 C   0  0
   26.5612  -20.8886    0.0000 N   0  0
   25.3663  -18.7814    0.0000 O   0  0
   27.7736  -23.0074    0.0000 N   0  0
   20.4700  -20.2725    0.0000 C   0  0  2  0  0  0
   19.2793  -20.9952    0.0000 C   0  0  2  0  0  0
   20.4533  -18.8777    0.0000 O   0  0
   18.0544  -20.3118    0.0000 C   0  0
   19.2615  -22.2963    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 14 17  1  1
  7  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00268

> <Synonyms>
Dihydrobiopterin
 6,7-Dihydrobiopterin
 Quinoid-dihydrobiopterin
 (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrobiopterin

> <Canonical_Smiles>
C[C@H](O)[C@H](O)C1CNC2=NC(=NC(=O)C2=N1)N

> <MMDid>
753

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   -0.2517    0.1552    0.0000 C   0  0  1  0  0  0
   -0.2517   -0.6759    0.0000 C   0  0  1  0  0  0
    0.4690    0.5655    0.0000 O   0  0
   -0.9724    0.5655    0.0000 C   0  0  1  0  0  0
    0.4690   -1.0931    0.0000 C   0  0  2  0  0  0
   -0.9724   -1.0931    0.0000 N   0  0
    1.1828    0.1552    0.0000 C   0  0  3  0  0  0
   -0.9690    1.3966    0.0000 C   0  0  1  0  0  0
   -1.6897    0.1552    0.0000 O   0  0
    1.1828   -0.6759    0.0000 C   0  0
    0.4690   -1.9207    0.0000 O   0  0
   -0.9690   -1.9172    0.0000 C   0  0
    1.7690    0.7448    0.0000 C   0  0
    1.9793   -0.0586    0.0000 O   0  0
   -1.6897    1.8138    0.0000 C   0  0
   -0.2517    1.8138    0.0000 O   0  0
   -1.6828   -2.3310    0.0000 C   0  0
   -0.2552   -2.3276    0.0000 O   0  0
    2.5724    0.5345    0.0000 O   0  0
    1.5448    1.5448    0.0000 O   0  0
   -1.6897    2.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  4
  7 14  1  0
  8 15  1  0
  8 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
  7 10  1  0
M  END
> <Source_Id>
C00270

> <Synonyms>
N-Acetylneuraminate
 N-Acetylneuraminic acid
 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
 Neu5Ac

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylneuraminate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
754

> <Molecular_Formula>
C11H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.105984

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.6379   -0.6448    0.0000 C   0  0
    0.6379    0.1931    0.0000 C   0  0
   -0.0862   -1.0690    0.0000 N   0  0
    1.3621   -1.0586    0.0000 N   0  0
   -0.0931    0.6103    0.0000 N   0  0
    1.3621    0.6138    0.0000 C   0  0
   -0.8172   -0.6517    0.0000 C   0  0
    2.0724   -0.6448    0.0000 C   0  0
   -0.8310    0.1862    0.0000 C   0  0
    2.0724    0.1931    0.0000 N   0  0
    1.3621    1.4379    0.0000 O   0  0
    2.7897   -1.0586    0.0000 N   0  0
   -1.5276    0.5552    0.0000 C   0  0
   -2.2345    0.1276    0.0000 C   0  0
   -1.5379    1.3793    0.0000 O   0  0
   -2.9552    0.5310    0.0000 C   0  0
   -2.2172   -0.6966    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C00272
HMDB00027
TETRA-H-BIOPTERIN
DB02692
DB03918

> <Synonyms>
Tetrahydrobiopterin
 5,6,7,8-Tetrahydrobiopterin
 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)- pteridinone
Tetrahydrobiopterin
tetrahydrobiopterin
(6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin
6s-5,6,7,8-Tetrahydrobiopterin

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tetrahydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1CNC2=C(N1)C(=O)NC(=N2)N

> <MMDid>
755

> <Molecular_Formula>
C9H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.11749

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   16.2905  -14.1074    0.0000 C   0  0
   16.2905  -14.9384    0.0000 C   0  0
   16.2905  -13.2842    0.0000 C   0  0
   15.4672  -14.1074    0.0000 O   0  0
   16.2905  -15.7574    0.0000 C   0  0
   17.1172  -14.9384    0.0000 O   0  0
   16.2905  -12.4574    0.0000 C   0  0
   17.1172  -13.2842    0.0000 O   0  0
   16.2905  -16.5884    0.0000 C   0  0
   17.1172  -15.7574    0.0000 O   0  0
   17.0089  -12.0475    0.0000 O   0  0
   17.0089  -17.0017    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C00273

> <Synonyms>
5-Dehydro-D-fructose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Dehydro-D-fructose

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(=O)CO

> <MMDid>
756

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.1737  -15.2287    0.0000 P   0  0
   20.5769  -15.2350    0.0000 O   0  0
   17.7706  -15.2287    0.0000 O   0  0
   19.1737  -13.7619    0.0000 O   0  0
   19.1610  -16.6318    0.0000 O   0  0
   21.6517  -14.3340    0.0000 C   0  0
   22.8489  -15.0291    0.0000 C   0  0  2  0  0  0
   22.8489  -16.4259    0.0000 C   0  0  2  0  0  0
   24.0653  -14.3340    0.0000 O   0  0
   24.0653  -17.1339    0.0000 C   0  0  1  0  0  0
   21.6517  -17.1339    0.0000 O   0  0
   25.2883  -15.0291    0.0000 C   0  0  2  0  0  0
   25.2883  -16.4259    0.0000 C   0  0  1  0  0  0
   24.0653  -18.5306    0.0000 O   0  0
   26.4984  -14.3340    0.0000 O   0  0
   26.4984  -17.1339    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  1
 13 16  1  1
 12 13  1  0
M  END
> <Source_Id>
C00275
HMDB01078

> <Synonyms>
D-Mannose 6-phosphate
Mannose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Mannose 6-phosphate

> <Canonical_Smiles>
O[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
757

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.7178  -18.4698    0.0000 P   0  0
   21.3523  -18.4636    0.0000 O   0  0
   22.7430  -19.8101    0.0000 O   0  0
   22.6926  -17.1099    0.0000 O   0  0
   24.1399  -18.4636    0.0000 O   0  0
   20.1631  -17.7777    0.0000 C   0  0
   20.1631  -16.0221    0.0000 C   0  0
   20.1631  -14.6504    0.0000 C   0  0
   21.5348  -16.0221    0.0000 O   0  0
   20.1631  -13.2849    0.0000 C   0  0
   21.5348  -14.6504    0.0000 O   0  0
   21.3523  -12.5992    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00279
ERYTHROSE-4P
DB03937

> <Synonyms>
D-Erythrose 4-phosphate
D-erythrose-4-phosphate
Erythose-4-Phosphate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
D-Erythrose 4-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C=O

> <MMDid>
758

> <Molecular_Formula>
C4H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.008592

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   19.6989  -15.2222    0.0000 C   0  0
   19.6989  -16.5853    0.0000 C   0  0
   20.8793  -17.2668    0.0000 C   0  0
   22.0598  -16.5853    0.0000 C   0  0
   22.0598  -15.2222    0.0000 C   0  0  2  0  0  0
   20.8793  -14.5407    0.0000 C   0  0
   23.2402  -17.2668    0.0000 C   0  0
   24.4206  -16.5853    0.0000 C   0  0
   24.4206  -15.2222    0.0000 C   0  0  2  0  0  0
   23.2402  -14.5407    0.0000 C   0  0  2  0  0  0
   25.6011  -14.5407    0.0000 C   0  0  1  0  0  0
   25.6011  -13.1776    0.0000 C   0  0  2  0  0  0
   24.4206  -12.4961    0.0000 C   0  0
   23.2402  -13.1776    0.0000 C   0  0
   27.9619  -14.5407    0.0000 C   0  0
   27.9619  -13.1776    0.0000 C   0  0
   26.7815  -12.4961    0.0000 C   0  0
   18.5185  -17.2668    0.0000 O   0  0
   26.7815  -11.1331    0.0000 O   0  0
   22.0598  -13.8592    0.0000 C   0  0
   25.6011  -11.8146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
 17 19  2  0
  5 20  1  1
 12 21  1  1
M  END
> <Source_Id>
C00280
HMDB00053
LMST02020007
C00280
M_andrstndn_r
DB01536

> <Synonyms>
Androst-4-ene-3,17-dione
 Androstenedione
 4-Androstene-3,17-dione
Androstenedione
LMST02020007
Androst-4-ene-3,17-dione
Androstenedione
4-Androstenedione

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Androst-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
759

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   -0.5448    0.6034    0.0000 C   0  0
   -0.5448   -0.1448    0.0000 C   0  0
   -0.5448    1.3552    0.0000 C   0  0
    0.2069    0.6034    0.0000 O   0  0
   -0.5552   -0.8966    0.0000 C   0  0
    0.2069   -0.1448    0.0000 O   0  0
   -0.5448    2.1034    0.0000 C   0  0
   -1.2931    1.3552    0.0000 O   0  0
   -0.5552   -1.7069    0.0000 C   0  0
    0.1931   -0.8966    0.0000 O   0  0
   -0.5448    2.8552    0.0000 C   0  0
    0.2069    2.1034    0.0000 O   0  0
    0.0931   -2.0828    0.0000 O   0  0
    0.1069    3.2276    0.0000 O   0  0
    0.8414   -2.0828    0.0000 P   0  0
    0.8414   -1.3345    0.0000 O   0  0
    1.5897   -2.0828    0.0000 O   0  0
    0.8414   -2.8345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source_Id>
C00281
C05382
D-SEDOHEPTULOSE-7-P

> <Synonyms>
Sedoheptulose 7-phosphate
 altro-Heptulose 7-phosphate
D-Sedoheptulose 7-phosphate
 D-altro-Heptulose 7-phosphate
D-sedoheptulose-7-phosphate

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sedoheptulose 7-phosphate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
760

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   19.8100  -19.5300    0.0000 H   0  0
   21.2100  -19.5300    0.0000 H   0  0
  1  2  1  0
M  END
> <Source_Id>
C00282
HYDROGEN-MOLECULE

> <Synonyms>
Hydrogen
 H2
H2

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydrogen

> <Canonical_Smiles>
[H][H]

> <MMDid>
761

> <Molecular_Formula>
H2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
2.01565

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   20.2973  -16.5178    0.0000 N   0  0
   21.5147  -15.8222    0.0000 C   0  0
   19.0867  -15.8222    0.0000 C   0  0
   20.2973  -17.9217    0.0000 C   0  0
   22.7253  -16.5178    0.0000 C   0  0
   19.0867  -14.4183    0.0000 C   0  0
   19.0867  -18.6238    0.0000 C   0  0
   23.9427  -15.8222    0.0000 N   0  0
   17.8759  -13.7162    0.0000 O   0  0
   20.2973  -13.7162    0.0000 O   0  0
   19.0867  -20.0213    0.0000 O   0  0
   17.8759  -17.9217    0.0000 O   0  0
   25.1533  -16.5178    0.0000 C   0  0
   23.9427  -14.4183    0.0000 C   0  0
   25.1533  -17.9217    0.0000 C   0  0
   25.1533  -13.7162    0.0000 C   0  0
   26.3641  -18.6238    0.0000 O   0  0
   23.9427  -18.6238    0.0000 O   0  0
   26.3641  -14.4183    0.0000 O   0  0
   25.1533  -12.3887    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
M  END
> <Source_Id>
C00284
EDTA
D00052
DB00974

> <Synonyms>
EDTA
 Ethylenediaminetetraacetic acid
 Metal chelating agent
 Chelating agents
 Edetic acid
EDTA
Edetic acid (NF/INN)
 EDTA
 Versene acid (TN)
Edetic Acid

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
EDTA

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O

> <MMDid>
762

> <Molecular_Formula>
C10H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.090668

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    3.0552    0.0621    0.0000 C   0  0
    2.4310    0.5034    0.0000 N   0  0
    3.7828    0.6034    0.0000 C   0  0
    3.1345   -0.7759    0.0000 N   0  0
    1.6690    0.2517    0.0000 C   0  0  2  0  0  0
    2.7138    1.3241    0.0000 C   0  0
    3.5655    1.3207    0.0000 N   0  0
    4.5241    0.2724    0.0000 C   0  0
    3.9172   -1.1172    0.0000 C   0  0
    1.0000    0.7586    0.0000 O   0  0
    1.4138   -0.4862    0.0000 C   0  0
    4.6172   -0.6034    0.0000 N   0  0
    5.1793    0.7621    0.0000 O   0  0
    4.0069   -1.9345    0.0000 N   0  0
    0.3448    0.2862    0.0000 C   0  0  1  0  0  0
    0.6000   -0.4862    0.0000 C   0  0  1  0  0  0
   -0.4345    0.5448    0.0000 C   0  0
    0.3345   -1.2621    0.0000 O   0  0
   -1.0517   -0.0069    0.0000 O   0  0
   -1.8759   -0.0069    0.0000 P   0  0
   -2.7000   -0.0069    0.0000 O   0  0
   -1.8793   -0.8310    0.0000 O   0  0
   -1.8793    0.8172    0.0000 O   0  0
   -3.5241   -0.0034    0.0000 P   0  0
   -4.3517   -0.0034    0.0000 O   0  0
   -3.5310   -0.8276    0.0000 O   0  0
   -3.5310    0.8241    0.0000 O   0  0
   -5.1759    0.0034    0.0000 P   0  0
   -5.1793   -0.8241    0.0000 O   0  0
   -6.0000    0.0069    0.0000 O   0  0
   -5.1793    0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00286
HMDB01440

> <Synonyms>
dGTP
 2'-Deoxyguanosine 5'-triphosphate
 Deoxyguanosine 5'-triphosphate
 Deoxyguanosine triphosphate
dGTP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dGTP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C(=O)N1

> <MMDid>
763

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   23.5702  -15.8720    0.0000 C   0  0
   22.4209  -16.5349    0.0000 C   0  0
   24.7136  -16.5349    0.0000 N   0  0
   23.5702  -14.6224    0.0000 O   0  0
   21.2776  -15.8720    0.0000 N   0  0
   26.5410  -15.6076    0.0000 C   0  0
   20.1282  -16.5349    0.0000 C   0  0
   18.9849  -15.8720    0.0000 C   0  0
   20.1282  -17.9946    0.0000 O   0  0
   17.8416  -16.5349    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
M  END
> <Source_Id>
C00290

> <Synonyms>
Fibrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fibrin

> <Canonical_Smiles>
CNC(=O)CNC(=O)CN

> <MMDid>
764

> <Molecular_Formula>
C5H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.085127

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Ni  0  0
M  END
> <Source_Id>
C00291
HMDB02457

> <Synonyms>
Nickel
 Ni2+
Nickel

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nickel

> <Canonical_Smiles>
[Ni]

> <MMDid>
765

> <Molecular_Formula>
Ni

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
57.9353479

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   22.1137  -15.4466    0.0000 C   0  0
   20.9122  -16.1433    0.0000 C   0  0
   23.3343  -16.1433    0.0000 C   0  0
   22.1137  -14.0598    0.0000 N   0  0
   20.9122  -17.5492    0.0000 C   0  0
   23.3343  -17.5492    0.0000 C   0  0
   22.1137  -18.2586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  END
> <Source_Id>
C00292
C02136
HMDB03012
C00292

> <Synonyms>
Aniline
 Phenylamine
 Benzenamine
 Arylamine
Aromatic amine
Aniline
Aniline

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Aniline

> <Canonical_Smiles>
Nc1ccccc1

> <MMDid>
766

> <Molecular_Formula>
C6H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.057849

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   24.4490  -15.9887    0.0000 N   0  0
   23.1488  -15.5062    0.0000 C   0  0
   23.5677  -17.8251    0.0000 C   0  0  2  0  0  0
   25.2553  -14.8248    0.0000 C   0  0
   23.1488  -14.1311    0.0000 C   0  0
   21.9550  -16.2000    0.0000 N   0  0
   22.4612  -17.0313    0.0000 O   0  0
   23.1488  -19.1253    0.0000 C   0  0  1  0  0  0
   24.4552  -13.7060    0.0000 N   0  0
   21.9550  -13.4497    0.0000 C   0  0
   20.7798  -15.5062    0.0000 C   0  0
   21.3675  -17.8251    0.0000 C   0  0  1  0  0  0
   21.7800  -19.1253    0.0000 C   0  0  1  0  0  0
   23.9489  -20.2254    0.0000 O   0  0
   20.7798  -14.1311    0.0000 N   0  0
   21.9488  -12.1633    0.0000 O   0  0
   20.0798  -17.4000    0.0000 C   0  0
   20.9799  -20.2190    0.0000 O   0  0
   19.0672  -18.3063    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00294

> <Synonyms>
Inosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
767

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   25.0599  -16.6612    0.0000 C   0  0
   23.8491  -17.3596    0.0000 C   0  0
   26.2772  -17.3596    0.0000 N   0  0
   25.0536  -15.2710    0.0000 C   0  0
   23.8491  -18.7689    0.0000 C   0  0
   26.2772  -18.7689    0.0000 C   0  0
   26.2579  -14.5728    0.0000 O   0  0
   23.8426  -14.5791    0.0000 O   0  0
   25.0599  -19.4801    0.0000 N   0  0
   22.6382  -19.4607    0.0000 O   0  0
   27.4879  -19.4607    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6  9  1  0
M  END
> <Source_Id>
C00295
HMDB00226
OROTATE
DB02262

> <Synonyms>
Orotate
 Orotic acid
 Uracil-6-carboxylic acid
Orotic acid
orotate
Orotic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Orotate

> <Canonical_Smiles>
OC(=O)C1=CC(=O)NC(=O)N1

> <MMDid>
768

> <Molecular_Formula>
C5H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.017108

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   22.1753  -15.3061    0.0000 C   0  0  1  0  0  0
   22.8646  -14.0951    0.0000 C   0  0
   23.3863  -16.0082    0.0000 C   0  0
   20.9646  -16.0082    0.0000 C   0  0
   21.2505  -14.1651    0.0000 O   0  0
   24.2623  -14.0951    0.0000 O   0  0
   22.1561  -12.8779    0.0000 O   0  0
   23.3863  -17.4057    0.0000 C   0  0  2  0  0  0
   20.9646  -17.4057    0.0000 C   0  0  2  0  0  0
   22.1753  -18.1079    0.0000 C   0  0  1  0  0  0
   24.6607  -18.1779    0.0000 O   0  0
   19.7471  -18.1015    0.0000 O   0  0
   22.1625  -19.5819    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  6
 10 13  1  6
  9 10  1  0
M  END
> <Source_Id>
C00296
HMDB03072

> <Synonyms>
Quinate
 Quinic acid
 Kinic acid
 Chinic acid
 L-Quinic acid
 L-Quinate
 (-)-Quinic acid
Quinic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Quinate

> <Canonical_Smiles>
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
769

> <Molecular_Formula>
C7H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.06339

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.2586    0.0621    0.0000 C   0  0  2  0  0  0
    0.5310    0.3241    0.0000 N   0  0
   -0.9034    0.5379    0.0000 O   0  0
   -0.5034   -0.7483    0.0000 C   0  0  1  0  0  0
    1.1517   -0.2276    0.0000 C   0  0
    0.7034    1.1310    0.0000 C   0  0
   -1.5793    0.0448    0.0000 C   0  0  1  0  0  0
   -1.3310   -0.7483    0.0000 C   0  0  1  0  0  0
   -0.0172   -1.4138    0.0000 O   0  0
    1.9448    0.0310    0.0000 N   0  0
    0.9897   -1.0379    0.0000 O   0  0
    1.4862    1.3966    0.0000 C   0  0
   -2.3655    0.3000    0.0000 C   0  0
   -1.8207   -1.4103    0.0000 O   0  0
    2.1103    0.8448    0.0000 C   0  0
   -3.0310   -0.1931    0.0000 O   0  0
    2.9000    1.1000    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00299
HMDB00296

> <Synonyms>
Uridine
Uridine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Uridine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O

> <MMDid>
770

> <Molecular_Formula>
C9H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.069538

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.1200  -15.5017    0.0000 N   0  0
   20.9094  -16.2036    0.0000 C   0  0
   23.3306  -16.2036    0.0000 C   0  0
   22.1200  -14.0980    0.0000 C   0  0
   20.9094  -17.6010    0.0000 C   0  0
   23.3306  -17.6710    0.0000 N   0  0
   24.5476  -15.5017    0.0000 N   0  0
   19.6924  -18.2964    0.0000 O   0  0
   22.1200  -18.2964    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00300
HMDB00064
CREATINE
C00300
M_creat_c
M_creat_e
M_creat_m
DB00148

> <Synonyms>
Creatine
 alpha-Methylguanidino acetic acid
 Methylglycocyamine
Creatine
creatine
Creatine
Creatine
Creatine
Creatine
Creatine

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Creatine

> <Canonical_Smiles>
CN(CC(=O)O)C(=N)N

> <MMDid>
771

> <Molecular_Formula>
C4H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.069477

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   30.7306  -16.7010    0.0000 N   0  0
   29.4868  -16.3104    0.0000 C   0  0
   29.1010  -18.8197    0.0000 C   0  0  2  0  0  0
   31.5499  -15.6375    0.0000 C   0  0
   29.4748  -15.0067    0.0000 C   0  0
   28.3451  -16.9775    0.0000 N   0  0
   28.0196  -18.0387    0.0000 O   0  0
   28.7046  -20.0454    0.0000 C   0  0  1  0  0  0
   30.7126  -14.5981    0.0000 N   0  0
   28.3331  -14.3457    0.0000 C   0  0
   27.1976  -16.3406    0.0000 C   0  0
   26.9622  -18.7956    0.0000 C   0  0  1  0  0  0
   27.3767  -20.0454    0.0000 C   0  0  1  0  0  0
   29.4796  -21.1030    0.0000 O   0  0
   27.1916  -15.0127    0.0000 N   0  0
   28.3273  -13.0420    0.0000 N   0  0
   25.7304  -18.4113    0.0000 C   0  0
   26.6258  -21.1030    0.0000 O   0  0
   24.6788  -18.3632    0.0000 O   0  0
   23.2670  -18.3570    0.0000 P   0  0
   21.5005  -18.3632    0.0000 O   0  0
   23.2670  -19.8833    0.0000 O   0  0
   23.2670  -16.8971    0.0000 O   0  0
   19.8661  -18.3570    0.0000 P   0  0
   18.4601  -18.3690    0.0000 O   0  0
   19.8723  -19.8172    0.0000 O   0  0
   19.8661  -16.8910    0.0000 O   0  0
   17.0963  -18.3513    0.0000 C   0  0
   15.8767  -18.7777    0.0000 C   0  0  1  0  0  0
   14.7889  -18.0567    0.0000 O   0  0
   15.5340  -20.1115    0.0000 C   0  0  2  0  0  0
   13.7376  -18.8739    0.0000 C   0  0  2  0  0  0
   14.1823  -20.1417    0.0000 C   0  0  2  0  0  0
   16.3093  -21.1413    0.0000 O   0  0
   12.4458  -17.6120    0.0000 O   0  0
   13.4432  -21.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
M  END
> <Source_Id>
C00301
C01882

> <Synonyms>
ADP-ribose
ADP-D-ribose

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
ADP-ribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
772

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   30.8157  -17.5674    0.0000 C   0  0
   32.0065  -16.8282    0.0000 C   0  0
   29.5778  -16.9044    0.0000 C   0  0
   33.2444  -17.4852    0.0000 C   0  0
   28.4162  -17.7023    0.0000 O   0  0
   29.5954  -15.5024    0.0000 O   0  0
   34.4353  -16.7461    0.0000 C   0  0
   35.6730  -17.4090    0.0000 O   0  0
   34.4585  -15.3439    0.0000 O   0  0
   30.7902  -18.9399    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
M  END
> <Source_Id>
C00302
D-GLT
GLT
C00302
D04341
DB02517

> <Synonyms>
DL-Glutamate
 DL-Glutaminic acid
 2-Aminoglutaric acid
 Glutamate
D-glutamate
L-glutamate
Glutamate
Glutamic acid (USAN)
 DL-Glutamic acid
D-Glutamic Acid

> <Source>
KEGG_Compound
BioCyc
BioCyc
Edinburgh_SBML
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
DL-Glutamate

> <Canonical_Smiles>
NC(CCC(=O)O)C(=O)O

> <MMDid>
773

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   23.9227  -17.2458    0.0000 C   0  0
   25.1032  -16.5616    0.0000 C   0  0
   22.7423  -16.5616    0.0000 C   0  0
   23.9478  -18.9223    0.0000 N   0  0
   26.2898  -17.2458    0.0000 C   0  0
   22.7423  -15.1990    0.0000 O   0  0
   21.5618  -17.2522    0.0000 O   0  0
   27.4703  -16.5616    0.0000 C   0  0
   28.6505  -17.2522    0.0000 N   0  0
   27.4639  -15.1990    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00303
GLUTAMIDE
GLN
DB02174

> <Synonyms>
Glutamine
 2-Aminoglutaramic acid
D-glutamine
L-glutamine
D-Glutamine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Glutamine

> <Canonical_Smiles>
NC(CCC(=O)N)C(=O)O

> <MMDid>
774

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   25.6900  -19.0400    0.0000 Mg  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C00305
MG+2
DB01378

> <Synonyms>
Magnesium
 Mg2+
Mg2+
Magnesium

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Magnesium

> <Canonical_Smiles>
[Mg+2]

> <MMDid>
775

> <Molecular_Formula>
Mg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
126.905566

$$$$

  SciTegic01210910582D

 76 80  0  0  1  0            999 V2000
   31.4487  -18.2136    0.0000 C   0  0  2  0  0  0
   31.3658  -16.8766    0.0000 N   0  0
   31.2321  -19.5316    0.0000 C   0  0
   32.7602  -18.5702    0.0000 C   0  0
   32.6328  -16.3926    0.0000 C   0  0
   31.1556  -15.5394    0.0000 C   0  0
   29.2137  -20.6713    0.0000 N   0  0
   32.2955  -20.4167    0.0000 O   0  0
   33.4606  -17.4750    0.0000 C   0  0
   29.9460  -14.9536    0.0000 C   0  0  2  0  0  0
   32.1108  -14.6034    0.0000 O   0  0
   27.9784  -21.1935    0.0000 C   0  0  1  0  0  0
   30.0860  -21.7092    0.0000 C   0  0
   29.7104  -13.6356    0.0000 C   0  0
   28.9845  -15.9661    0.0000 N   0  0
   28.0740  -22.5432    0.0000 C   0  0
   26.8450  -20.4804    0.0000 C   0  0
   29.3411  -22.8490    0.0000 C   0  0
   28.4943  -13.0435    0.0000 C   0  0
   24.9413  -19.5889    0.0000 N   0  0
   26.3166  -21.7602    0.0000 O   0  0
   28.6343  -11.7064    0.0000 C   0  0
   23.4514  -20.7732    0.0000 C   0  0
   27.5519  -10.9359    0.0000 N   0  0
   22.1334  -20.6523    0.0000 C   0  0
   27.9404   -9.6306    0.0000 C   0  0
   20.9045  -20.1111    0.0000 N   0  0
   21.8660  -21.9385    0.0000 O   0  0
   27.0489   -8.6819    0.0000 N   0  0
   29.2774   -9.2995    0.0000 N   0  0
   19.6057  -20.4676    0.0000 C   0  0  1  0  0  0
   19.0326  -21.7092    0.0000 C   0  0
   18.8289  -19.3534    0.0000 C   0  0
   20.0005  -22.6579    0.0000 C   0  0
   16.6768  -18.3346    0.0000 N   0  0
   17.7528  -20.5568    0.0000 O   0  0
   21.3120  -22.2886    0.0000 C   0  0
   19.6565  -23.9697    0.0000 C   0  0
   14.9830  -18.9969    0.0000 C   0  0  2  0  0  0
   22.2862  -23.2373    0.0000 C   0  0
   20.6307  -24.9247    0.0000 C   0  0
   13.6205  -18.9777    0.0000 C   0  0
   14.7092  -20.3275    0.0000 C   0  0
   21.9487  -24.5616    0.0000 C   0  0
   12.9646  -17.7934    0.0000 N   0  0
   12.9264  -20.1173    0.0000 O   0  0
   15.7408  -21.1999    0.0000 O   0  0
   12.3917  -16.5773    0.0000 C   0  0  2  0  0  0
   11.9714  -18.7103    0.0000 C   0  0
   13.0474  -15.4121    0.0000 C   0  0
   11.0482  -16.7364    0.0000 C   0  0
   10.7934  -18.0099    0.0000 C   0  0
   14.3973  -15.4121    0.0000 N   0  0
   12.3597  -14.2151    0.0000 O   0  0
   15.3461  -14.4507    0.0000 C   0  0  1  0  0  0
   15.2186  -13.0880    0.0000 C   0  0
   16.5749  -15.0236    0.0000 C   0  0
   13.9006  -12.7569    0.0000 C   0  0
   17.4407  -14.1578    0.0000 N   0  0
   16.8105  -16.3544    0.0000 O   0  0
   12.9519  -13.7311    0.0000 C   0  0
   13.5378  -11.4516    0.0000 C   0  0
   18.1538  -12.9543    0.0000 C   0  0  1  0  0  0
   11.6339  -13.4000    0.0000 C   0  0
   12.2133  -11.1078    0.0000 C   0  0
   17.6253  -11.7192    0.0000 C   0  0
   19.4591  -13.2536    0.0000 C   0  0
   11.2646  -12.0820    0.0000 C   0  0
   16.3073  -11.4198    0.0000 C   0  0
   19.9750  -14.5016    0.0000 O   0  0
   20.1787  -12.1202    0.0000 O   0  0
   16.1419  -10.0828    0.0000 C   0  0
   14.9131   -9.5796    0.0000 N   0  0
   14.9958   -8.2236    0.0000 C   0  0
   13.9196   -7.4977    0.0000 N   0  0
   16.2246   -7.5932    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  1  1
 10 15  1  0
 12 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  2  0
 19 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 31 32  1  1
 31 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  2  0
 34 37  1  0
 34 38  2  0
 35 39  1  0
 37 40  2  0
 38 41  1  0
 39 42  1  0
 39 43  1  1
 40 44  1  0
 42 45  1  0
 42 46  2  0
 43 47  1  0
 45 48  1  0
 45 49  1  0
 48 50  1  0
 48 51  1  1
 49 52  1  0
 50 53  1  0
 50 54  2  0
 53 55  1  0
 55 56  1  1
 55 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  2  0
 58 61  1  0
 58 62  2  0
 59 63  1  0
 61 64  2  0
 62 65  1  0
 63 66  1  1
 63 67  1  0
 64 68  1  0
 66 69  1  0
 67 70  1  0
 67 71  2  0
 69 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  2  0
  5  9  1  0
 16 18  1  0
 41 44  2  0
 51 52  1  0
 65 68  2  0
M  END
> <Source_Id>
C00306
HMDB04246

> <Synonyms>
Bradykinin
Bradykinin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bradykinin

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
776

> <Molecular_Formula>
C50H73N15O11

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
15

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.5614

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   14.9800  -22.3300    0.0000 C   0  0  1  0  0  0
   16.3800  -22.3300    0.0000 C   0  0  2  0  0  0
   16.8126  -20.9985    0.0000 C   0  0  1  0  0  0
   15.6800  -20.1756    0.0000 O   0  0
   14.5474  -20.9985    0.0000 C   0  0  2  0  0  0
   18.0251  -18.8985    0.0000 N   0  0
   13.3349  -20.2985    0.0000 C   0  0
   12.1225  -20.9985    0.0000 O   0  0
   14.1571  -23.4626    0.0000 O   0  0
   17.2029  -23.4626    0.0000 O   0  0
   19.2375  -18.1985    0.0000 C   0  0
   19.2375  -16.7985    0.0000 C   0  0
   18.0251  -16.0985    0.0000 C   0  0
   16.8127  -16.7985    0.0000 N   0  0
   16.8127  -18.1985    0.0000 C   0  0
   15.5901  -18.9044    0.0000 O   0  0
   18.0251  -14.7004    0.0000 N   0  0
   10.7225  -20.9985    0.0000 P   0  0
    9.3225  -20.9985    0.0000 O   0  0
    7.9225  -20.9985    0.0000 P   0  0
    6.5225  -20.9985    0.0000 O   0  0
   10.7225  -19.6001    0.0000 O   0  0
   10.7225  -22.3999    0.0000 O   0  0
    7.9225  -19.6001    0.0000 O   0  0
    7.9225  -22.3999    0.0000 O   0  5
    5.3101  -20.2985    0.0000 C   0  0
    4.0976  -20.9985    0.0000 C   0  0
    2.9103  -20.3127    0.0000 N   0  3
    1.7151  -19.6221    0.0000 C   0  0
    2.2233  -21.5026    0.0000 C   0  0
    3.6232  -19.0780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  1
  5  7  1  1
  7  8  1  0
  1  9  1  6
  2 10  1  6
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  1  0
 15 16  2  0
 13 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
 18 23  1  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  25  -1  28   1
M  END
> <Source_Id>
C00307

> <Synonyms>
CDP-choline
 Cytidine 5'-diphosphocholine
 Citicoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-choline

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
777

> <Molecular_Formula>
C14H26N4O11P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.107335

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   23.3395  -15.8557    0.0000 C   0  0
   22.1372  -16.5693    0.0000 C   0  0
   24.5547  -16.5373    0.0000 C   0  0  1  0  0  0
   20.9155  -15.8815    0.0000 O   0  0
   25.7570  -15.8235    0.0000 C   0  0
   24.5739  -18.0089    0.0000 N   0  0
   19.0132  -16.5951    0.0000 N   0  0
   26.9787  -16.5115    0.0000 O   0  0
   25.7378  -14.5682    0.0000 O   0  0
   17.7915  -15.9135    0.0000 C   0  0
   17.7786  -14.5054    0.0000 N   0  0
   16.5827  -16.6273    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00308
HMDB02706

> <Synonyms>
Canavanine
 L-Canavanine
 2-Amino-4-(guanidinooxy)butyric acid
Canavanine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Canavanine

> <Canonical_Smiles>
N[C@@H](CCONC(=N)N)C(=O)O

> <MMDid>
778

> <Molecular_Formula>
C5H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.090941

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    0.2000    0.3379    0.0000 C   0  0  3  0  0  0
   -0.0448   -0.4345    0.0000 C   0  0  1  0  0  0
   -0.4828    0.8310    0.0000 O   0  0
    0.7862    0.9276    0.0000 C   0  0
    0.9621    0.0586    0.0000 O   0  0
   -0.8828   -0.4345    0.0000 C   0  0  1  0  0  0
    0.4379   -1.1069    0.0000 O   0  0
   -1.1483    0.3517    0.0000 C   0  0
    1.5379    0.5828    0.0000 O   0  0
   -1.3655   -1.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  6
  6  8  1  0
M  END
> <Source_Id>
C00309

> <Synonyms>
D-Ribulose
 D-erythro-2-Pentulose
 D-Arabinoketose
 D-Arabinulose
 D-Riboketose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ribulose

> <Canonical_Smiles>
OCC1(O)OC[C@@H](O)[C@H]1O

> <MMDid>
779

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    0.2000    0.3379    0.0000 C   0  0  3  0  0  0
   -0.0448   -0.4345    0.0000 C   0  0  2  0  0  0
   -0.4828    0.8310    0.0000 O   0  0
    0.7862    0.9276    0.0000 C   0  0
    0.9621    0.0586    0.0000 O   0  0
   -0.8828   -0.4345    0.0000 C   0  0  1  0  0  0
    0.4379   -1.1069    0.0000 O   0  0
   -1.1483    0.3517    0.0000 C   0  0
    1.5379    0.5793    0.0000 O   0  0
   -1.3655   -1.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  6
  6  8  1  0
M  END
> <Source_Id>
C00310
HMDB03371

> <Synonyms>
D-Xylulose
 D-threo-Pentulose
 D-Lyxulose
L-Ribulose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Xylulose

> <Canonical_Smiles>
OCC1(O)OC[C@@H](O)[C@@H]1O

> <MMDid>
780

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    5.9917   -5.3161    0.0000 C   0  0
    6.7025   -5.7294    0.0000 C   0  0
    5.2767   -5.7294    0.0000 C   0  0
    5.9917   -4.4928    0.0000 C   0  0
    6.7025   -6.5561    0.0000 C   0  0
    7.4208   -5.3161    0.0000 O   0  0
    4.5625   -5.3161    0.0000 C   0  0
    6.7059   -4.0829    0.0000 O   0  0
    5.2733   -4.0829    0.0000 O   0  0
    5.9917   -6.9661    0.0000 O   0  0
    7.4208   -6.9661    0.0000 O   0  0
    4.5659   -4.4928    0.0000 O   0  0
    3.8475   -5.7329    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  2  0
M  END
> <Source_Id>
C00311
HMDB00193
CPD-1941
CPD-1942
threo-d(s)-iso-citrate
DB01727

> <Synonyms>
Isocitrate
 Isocitric acid
 1-Hydroxytricarballylic acid
 1-Hydroxypropane-1,2,3-tricarboxylic acid
Isocitric acid
(1R, 2S)-1-hydroxypropane-1,2,3-tricarboxylate
(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate
D-isocitrate
Isocitric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Isocitrate

> <Canonical_Smiles>
OC(C(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
781

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    0.2000    0.3379    0.0000 C   0  0  3  0  0  0
   -0.0448   -0.4345    0.0000 C   0  0  1  0  0  0
   -0.4828    0.8310    0.0000 O   0  0
    0.7862    0.9276    0.0000 C   0  0
    0.9621    0.0586    0.0000 O   0  0
   -0.8828   -0.4345    0.0000 C   0  0  2  0  0  0
    0.4379   -1.1069    0.0000 O   0  0
   -1.1483    0.3517    0.0000 C   0  0
    1.5379    0.5828    0.0000 O   0  0
   -1.3655   -1.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  1
  6  8  1  0
M  END
> <Source_Id>
C00312

> <Synonyms>
L-Xylulose
 L-threo-Pentulose
 L-Lyxulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Xylulose

> <Canonical_Smiles>
OCC1(O)OC[C@H](O)[C@H]1O

> <MMDid>
782

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    0.8793    2.7517    0.0000 N   0  0
    0.5690    1.4483    0.0000 C   0  0  1  0  0  0
   -0.4310    2.7517    0.0000 C   0  0
    0.8828    3.5103    0.0000 C   0  0
    0.3414    0.7448    0.0000 C   0  0  1  0  0  0
   -0.0517    1.8966    0.0000 O   0  0
   -0.4310    3.5103    0.0000 C   0  0
   -1.0897    2.3690    0.0000 N   0  0
    0.2276    3.8897    0.0000 N   0  0
   -0.4241    0.7448    0.0000 C   0  0  1  0  0  0
    0.7828    0.1379    0.0000 O   0  0
   -0.6621    1.4586    0.0000 C   0  0  1  0  0  0
   -1.0897    3.8828    0.0000 C   0  0
   -1.7379    2.7517    0.0000 C   0  0
   -0.8069    0.2069    0.0000 O   0  0
   -1.3621    1.6793    0.0000 C   0  0
   -1.7379    3.5103    0.0000 N   0  0
   -1.0897    4.6345    0.0000 N   0  0
   -1.6069    0.2103    0.0000 P   0  0
   -2.3897    1.1931    0.0000 O   0  0
   -1.5483    0.9241    0.0000 O   0  0
   -2.3379    0.1931    0.0000 O   0  0
   -1.6103   -0.5448    0.0000 O   0  0
   -3.5862    1.1828    0.0000 P   0  0
   -3.5862   -0.4069    0.0000 O   0  0
   -3.5793    1.9379    0.0000 O   0  0
   -4.3414    1.1931    0.0000 O   0  0
   -3.5828   -1.9345    0.0000 P   0  0
   -2.8000   -1.9207    0.0000 O   0  0
   -3.5966   -2.8241    0.0000 O   0  0
   -4.3345   -1.9241    0.0000 O   0  0
   -2.1552   -1.5483    0.0000 C   0  0
   -1.5035   -1.9207    0.0000 C   0  0
   -0.8552   -1.5448    0.0000 C   0  0
   -1.5138   -2.5897    0.0000 C   0  0
   -1.5207   -1.1448    0.0000 C   0  0
   -0.2069   -1.9207    0.0000 C   0  0
   -0.8552   -0.7966    0.0000 O   0  0
    0.4448   -1.5448    0.0000 N   0  0
   -0.2069   -2.6724    0.0000 O   0  0
    1.0931   -1.9207    0.0000 C   0  0
    1.7448   -1.5448    0.0000 C   0  0
    2.3931   -1.9207    0.0000 C   0  0
    3.0414   -1.5448    0.0000 N   0  0
    2.3931   -2.6724    0.0000 O   0  0
    3.6931   -1.9207    0.0000 C   0  0
    4.3414   -1.5448    0.0000 C   0  0
    4.9897   -1.9207    0.0000 S   0  0
    5.6414   -1.5448    0.0000 C   0  0
    6.2897   -1.9207    0.0000 C   0  0
    5.6414   -0.7966    0.0000 O   0  0
    6.9379   -1.5448    0.0000 O   0  0
    6.2897   -2.6690    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00313

> <Synonyms>
Oxalyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxalyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)O

> <MMDid>
783

> <Molecular_Formula>
C23H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.09996

$$$$

  SciTegic01210910582D

 56 60  0  0  1  0            999 V2000
   23.2659  -17.4430    0.0000 C   0  0  2  0  0  0
   22.4652  -18.8155    0.0000 C   0  0  1  0  0  0
   24.6246  -17.6247    0.0000 O   0  0
   22.7046  -16.1408    0.0000 C   0  0
   21.0727  -19.3939    0.0000 O   0  0
   23.0909  -19.9725    0.0000 C   0  0  1  0  0  0
   25.1695  -18.9971    0.0000 C   0  0  1  0  0  0
   23.5349  -14.8021    0.0000 O   0  0
   19.7071  -19.0845    0.0000 C   0  0  1  0  0  0
   24.3825  -20.0533    0.0000 C   0  0  2  0  0  0
   22.3306  -21.1565    0.0000 O   0  0
   26.4813  -19.5447    0.0000 O   0  0
   22.3845  -14.1670    0.0000 C   0  0  1  0  0  0
   18.9941  -17.8939    0.0000 O   0  0
   18.9336  -20.3559    0.0000 C   0  0  1  0  0  0
   24.9678  -21.2048    0.0000 O   0  0
   27.5509  -18.7616    0.0000 C   0  0  2  0  0  0
   21.8599  -12.8014    0.0000 O   0  0
   21.6445  -15.1627    0.0000 C   0  0  1  0  0  0
   17.5208  -17.9274    0.0000 C   0  0  1  0  0  0
   17.5545  -20.3559    0.0000 C   0  0  2  0  0  0
   19.6332  -21.5372    0.0000 O   0  0
   27.6317  -17.3354    0.0000 C   0  0  2  0  0  0
   28.7349  -19.5420    0.0000 C   0  0  1  0  0  0
   20.4201  -12.6897    0.0000 C   0  0  1  0  0  0
   20.3396  -15.0751    0.0000 C   0  0  2  0  0  0
   21.6310  -16.4744    0.0000 O   0  0
   16.8415  -19.1719    0.0000 C   0  0  2  0  0  0
   16.8346  -17.0663    0.0000 C   0  0
   16.8346  -21.5937    0.0000 O   0  0
   28.9501  -16.7366    0.0000 O   0  0
   26.4477  -16.5215    0.0000 C   0  0
   29.9659  -18.9499    0.0000 C   0  0  2  0  0  0
   28.7107  -20.9681    0.0000 O   0  0
   19.7071  -13.9249    0.0000 C   0  0  2  0  0  0
   19.7678  -11.4115    0.0000 C   0  0
   19.5727  -16.2794    0.0000 O   0  0
   15.4152  -19.2123    0.0000 O   0  0
   15.3883  -17.0394    0.0000 O   0  0
   30.0939  -17.5776    0.0000 C   0  0  1  0  0  0
   25.4118  -16.3868    0.0000 O   0  0
   31.1432  -19.7706    0.0000 O   0  0
   18.3483  -14.4389    0.0000 O   0  0
   18.4115  -11.5865    0.0000 O   0  0
   31.3853  -17.0059    0.0000 O   0  0
   17.1440  -13.8103    0.0000 C   0  0  1  0  0  0
   16.7539  -12.4447    0.0000 O   0  0
   16.1351  -14.8665    0.0000 C   0  0  1  0  0  0
   15.3075  -12.1353    0.0000 C   0  0  1  0  0  0
   14.7492  -14.5370    0.0000 C   0  0  2  0  0  0
   16.5319  -16.2255    0.0000 O   0  0
   14.3321  -13.1984    0.0000 C   0  0  2  0  0  0
   14.8838  -10.7697    0.0000 C   0  0
   13.7806  -15.5864    0.0000 O   0  0
   12.9598  -12.8687    0.0000 O   0  0
   13.4712  -10.7293    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9  5  1  6
  6 10  1  0
  6 11  1  1
  7 12  1  6
 13  8  1  6
  9 14  1  0
  9 15  1  0
 10 16  1  6
 17 12  1  6
 13 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  1  6
 17 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 19 27  1  6
 20 28  1  0
 20 29  1  1
 21 30  1  1
 23 31  1  0
 23 32  1  1
 24 33  1  0
 24 34  1  1
 25 35  1  0
 25 36  1  1
 26 37  1  1
 28 38  1  6
 29 39  1  0
 31 40  1  0
 32 41  1  0
 33 42  1  6
 35 43  1  6
 36 44  1  0
 40 45  1  6
 46 43  1  6
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  0
 49 53  1  1
 50 54  1  1
 52 55  1  6
 53 56  1  0
  7 10  1  0
 21 28  1  0
 26 35  1  0
 33 40  1  0
 50 52  1  0
M  END
> <Source_Id>
C00317
HMDB03255

> <Synonyms>
Amylopectin
Amylopectin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Amylopectin

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@@H]2CO)[C@H](O)[C@@H](O)[
C@@H]1O

> <MMDid>
784

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   23.3100  -15.1200    0.0000 C   0  0
   24.4709  -15.8958    0.0000 N   0  3
   22.0674  -15.7441    0.0000 C   0  0  1  0  0  0
   24.5235  -17.2900    0.0000 C   0  0
   25.8010  -16.3333    0.0000 C   0  0
   20.8366  -15.1141    0.0000 C   0  0
   22.0674  -17.2609    0.0000 O   0  0
   19.6757  -15.8725    0.0000 C   0  0
   18.3981  -15.2482    0.0000 O   0  5
   19.6698  -17.1792    0.0000 O   0  0
   25.8233  -15.1958    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
M  CHG  2   2   1   9  -1
M  END
> <Source_Id>
C00318
C00318
M_crn_c
M_crn_e
M_crn_m
M_crn_r
M_crn_x
DB00583

> <Synonyms>
L-Carnitine
 L-gamma-Trimethyl-beta-hydroxybutyrobetaine
 Vitamin BT
 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt
 Levocarnitine
 (R)-Carnitine
L-Carnitine
L-Carnitine
L-Carnitine
L-Carnitine
L-Carnitine
L-Carnitine
L-Carnitine

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Carnitine

> <Canonical_Smiles>
C[N+](C)(C)C[C@H](O)CC(=O)[O-]

> <MMDid>
785

> <Molecular_Formula>
C7H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.105194

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   -2.9862    0.1862    0.0000 C   0  0
   -2.3069   -0.2034    0.0000 C   0  0
   -3.6690   -0.2034    0.0000 C   0  0  2  0  0  0
   -1.6207    0.1862    0.0000 C   0  0
   -4.3517    0.1862    0.0000 C   0  0  2  0  0  0
   -3.6690   -0.9931    0.0000 O   0  0
   -0.9414   -0.2034    0.0000 C   0  0
   -5.0345   -0.2034    0.0000 C   0  0
   -4.3517    0.9724    0.0000 N   0  0
   -0.2586    0.1862    0.0000 C   0  0
   -5.7172    0.1862    0.0000 O   0  0
    0.4207   -0.2034    0.0000 C   0  0
    1.1035    0.1862    0.0000 C   0  0
    1.7862   -0.2034    0.0000 C   0  0
    2.4690    0.1862    0.0000 C   0  0
    3.1483   -0.2034    0.0000 C   0  0
    3.8310    0.1862    0.0000 C   0  0
    4.5172   -0.2034    0.0000 C   0  0
    5.1966    0.1862    0.0000 C   0  0
    5.8793   -0.2034    0.0000 C   0  0
    6.5586    0.1862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  5  8  1  0
  5  9  1  6
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C00319
LMSP01010001

> <Synonyms>
Sphingosine
 Sphingenine
 Sphingoid
 Sphing-4-enine
LMSP01010001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
786

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.1201  -16.2521    0.0000 S   0  0
   22.1312  -18.0236    0.0000 O   0  0
   20.9025  -16.9452    0.0000 O   0  0
   23.3318  -16.9452    0.0000 O   0  0
   22.1201  -14.7080    0.0000 S   0  5
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C00320

> <Synonyms>
Thiosulfate
 Hyposulfite

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiosulfate

> <Canonical_Smiles>
OS(=O)(=O)[S-]

> <MMDid>
787

> <Molecular_Formula>
HO3S2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
112.936163

$$$$

  SciTegic01210910582D

 60 63  0  0  1  0            999 V2000
   19.7400  -20.4400    0.0000 N   0  0
   19.1800  -22.6800    0.0000 C   0  0  1  0  0  0
   17.4300  -20.4400    0.0000 C   0  0
   19.7400  -19.1800    0.0000 C   0  0
   18.7600  -23.8000    0.0000 C   0  0  1  0  0  0
   18.1300  -21.9100    0.0000 O   0  0
   17.4300  -19.1800    0.0000 C   0  0
   16.3100  -21.0700    0.0000 N   0  0
   18.5500  -18.4800    0.0000 N   0  0
   17.4300  -23.8000    0.0000 C   0  0  1  0  0  0
   19.5300  -24.8500    0.0000 O   0  0
   17.0800  -22.6100    0.0000 C   0  0  1  0  0  0
   16.3100  -18.5500    0.0000 C   0  0
   15.1900  -20.4400    0.0000 C   0  0
   16.8000  -24.7100    0.0000 O   0  0
   15.8200  -22.2600    0.0000 C   0  0
   15.1900  -19.1800    0.0000 N   0  0
   16.3100  -17.2200    0.0000 N   0  0
   15.4000  -24.7100    0.0000 P   0  0
   14.0700  -23.0300    0.0000 O   0  0
   15.4000  -23.5200    0.0000 O   0  0
   14.1400  -24.7100    0.0000 O   0  0
   15.4000  -26.0400    0.0000 O   0  0
   12.1100  -23.0300    0.0000 P   0  0
   12.1100  -25.7600    0.0000 O   0  0
   12.1100  -21.8400    0.0000 O   0  0
   10.8500  -23.0300    0.0000 O   0  0
   12.1100  -28.4200    0.0000 P   0  0
   13.4400  -28.4200    0.0000 O   0  0
   12.1100  -29.8900    0.0000 O   0  0
   10.8500  -28.4200    0.0000 O   0  0
   14.4900  -27.7900    0.0000 C   0  0
   15.6100  -28.4200    0.0000 C   0  0
   16.7300  -27.7900    0.0000 C   0  0
   15.6100  -29.4700    0.0000 C   0  0
   15.6100  -27.0900    0.0000 C   0  0
   17.8500  -28.4200    0.0000 C   0  0
   16.7300  -26.4600    0.0000 O   0  0
   18.9700  -27.7900    0.0000 N   0  0
   17.8500  -29.6100    0.0000 O   0  0
   20.0200  -28.4200    0.0000 C   0  0
   21.1400  -27.7900    0.0000 C   0  0
   22.2600  -28.4200    0.0000 C   0  0
   23.3800  -27.7900    0.0000 N   0  0
   22.2600  -29.6100    0.0000 O   0  0
   24.5000  -28.4200    0.0000 C   0  0
   25.6200  -27.7900    0.0000 C   0  0
   26.6700  -28.4200    0.0000 S   0  0
   27.8600  -27.7200    0.0000 C   0  0
   29.0500  -28.4200    0.0000 C   0  0
   30.3100  -27.7200    0.0000 C   0  0
   31.5000  -28.4200    0.0000 C   0  0
   27.8600  -26.3200    0.0000 O   0  0
   31.5000  -29.8200    0.0000 C   0  0
   32.6900  -30.5200    0.0000 C   0  0
   33.9500  -29.8200    0.0000 C   0  0
   33.9500  -28.4200    0.0000 C   0  0
   32.6900  -27.7200    0.0000 C   0  0
   35.1400  -30.5200    0.0000 O   0  0
   35.1566  -27.7100    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 49 53  2  0
 52 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 52 58  1  0
 56 59  1  0
 57 60  1  0
M  END
> <Source_Id>
C00323

> <Synonyms>
Caffeoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caffeoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c4ccc(O)c(O)c4

> <MMDid>
788

> <Molecular_Formula>
C30H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.14691

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    7.7238   -8.9135    0.0000 Fe  0  1
    8.7048   -8.9194    0.0000 C   0  0
    7.2924   -8.1595    0.0000 C   0  0
    9.4676   -8.9207    0.0000 N   0  0
    6.9159   -7.4974    0.0000 N   0  0
    7.2858   -9.6649    0.0000 C   0  0
    6.8970  -10.3220    0.0000 N   0  0
    6.8541   -8.9093    0.0000 C   0  0
    6.0918   -8.9023    0.0000 N   0  0
    8.1586   -9.6641    0.0000 C   0  0
    8.5341  -10.3287    0.0000 N   0  0
    8.1605   -8.1591    0.0000 C   0  0
    8.5380   -7.4978    0.0000 N   0  0
  6  7  3  0
  1  3  1  0
  1  8  1  0
  2  4  3  0
  8  9  3  0
  3  5  3  0
  1 10  1  0
 10 11  3  0
  1  6  1  0
  1 12  1  0
  1  2  1  0
 12 13  3  0
M  CHG  1   1   3
M  END
> <Source_Id>
C00324

> <Synonyms>
Ferricyanide
 Hexacyanoferrate(III)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferricyanide

> <Canonical_Smiles>
N#C[Fe+3](C#N)(C#N)(C#N)(C#N)C#N

> <MMDid>
789

> <Molecular_Formula>
C6FeN6

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
209.9597058

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    3.5241    1.3690    0.0000 N   0  0
    2.7552    1.6138    0.0000 C   0  0
    3.5207   -0.2310    0.0000 C   0  0  2  0  0  0
    3.9966    2.0138    0.0000 C   0  0
    2.7552    2.4241    0.0000 C   0  0
    2.0517    1.2000    0.0000 N   0  0
    2.8586    0.2448    0.0000 O   0  0
    3.2793   -0.9862    0.0000 C   0  0  1  0  0  0
    3.5310    2.6759    0.0000 N   0  0
    2.0517    2.8276    0.0000 C   0  0
    1.3552    1.6138    0.0000 C   0  0
    2.2172   -0.2172    0.0000 C   0  0  1  0  0  0
    2.4724   -0.9862    0.0000 C   0  0  1  0  0  0
    3.7552   -1.6310    0.0000 O   0  0
    1.3552    2.4241    0.0000 N   0  0
    2.0483    3.6276    0.0000 O   0  0
    0.6586    1.2138    0.0000 N   0  0
    1.4483    0.0241    0.0000 C   0  0
    2.0138   -1.6379    0.0000 O   0  0
    0.7517   -0.3690    0.0000 O   0  0
   -0.0517   -0.3690    0.0000 P   0  0
   -0.8586   -0.3690    0.0000 O   0  0
   -0.0483    0.4310    0.0000 O   0  0
   -0.0621   -1.2586    0.0000 O   0  0
   -1.6552   -0.3690    0.0000 P   0  0
   -2.4621   -0.3724    0.0000 O   0  0
   -1.6517    0.4310    0.0000 O   0  0
   -1.6655   -1.1966    0.0000 O   0  0
   -3.1552   -0.7724    0.0000 C   0  0
   -3.1552   -1.5724    0.0000 C   0  0  2  0  0  0
   -3.8552   -0.3724    0.0000 O   0  0
   -3.8552   -1.9793    0.0000 C   0  0  1  0  0  0
   -2.4621   -1.9793    0.0000 O   0  0
   -4.5552   -0.7724    0.0000 C   0  0  2  0  0  0
   -4.5552   -1.5724    0.0000 C   0  0  1  0  0  0
   -3.8552   -2.7793    0.0000 O   0  0
   -5.2414   -0.3724    0.0000 C   0  0
   -5.2414   -1.9793    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  6
 34 37  1  6
 35 38  1  6
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C00325
HMDB01095

> <Synonyms>
GDP-L-fucose
 GDP-beta-L-fucose
GDP-L-fucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
GDP-L-fucose

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
790

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910582D

 51 53  0  0  1  0            999 V2000
   -0.5966    0.6621    0.0000 C   0  0  2  0  0  0
   -1.0621    0.0586    0.0000 C   0  0  1  0  0  0
    0.1414    0.5621    0.0000 O   0  0
   -0.8828    1.3621    0.0000 O   0  0
   -1.8069    0.1655    0.0000 C   0  0  2  0  0  0
   -0.7793   -0.6379    0.0000 N   0  0
    0.8862    0.4621    0.0000 C   0  0  2  0  0  0
   -1.6345    1.4621    0.0000 C   0  0  1  0  0  0
   -2.0931    0.8690    0.0000 C   0  0  1  0  0  0
   -2.2690   -0.4241    0.0000 O   0  0
   -1.2414   -1.2276    0.0000 C   0  0
    1.3448    1.0552    0.0000 C   0  0  2  0  0  0
    1.1724   -0.2414    0.0000 C   0  0  1  0  0  0
   -1.9207    2.1552    0.0000 C   0  0
   -2.8379    0.9690    0.0000 O   0  0
   -0.9586   -1.9241    0.0000 C   0  0
   -1.9828   -1.1241    0.0000 O   0  0
    2.0966    0.9552    0.0000 O   0  0
    1.0586    1.7483    0.0000 C   0  0
    1.9207   -0.3517    0.0000 C   0  0  2  0  0  0
    0.7103   -0.8310    0.0000 O   0  0
   -1.4621    2.7483    0.0000 O   0  0
   -3.5759    1.0690    0.0000 C   0  0  2  0  0  0
    2.3828    0.2517    0.0000 C   0  0
    1.5172    2.3414    0.0000 O   0  0
    2.2000   -1.0448    0.0000 N   0  0
   -3.8621    1.7690    0.0000 O   0  0
   -4.0414    0.4655    0.0000 C   0  0  2  0  0  0
    3.1276    0.1517    0.0000 N   0  0
    1.7414   -1.6379    0.0000 C   0  0
   -4.6138    1.8690    0.0000 C   0  0  1  0  0  0
   -4.7862    0.5724    0.0000 C   0  0  2  0  0  0
   -3.7586   -0.2310    0.0000 O   0  0
    3.4103   -0.5414    0.0000 C   0  0
    2.0207   -2.3310    0.0000 C   0  0
    0.9966   -1.5345    0.0000 O   0  0
   -5.0724    1.2759    0.0000 C   0  0  2  0  0  0
   -4.9000    2.5621    0.0000 C   0  0
   -5.2483   -0.0172    0.0000 O   0  0
    4.1552   -0.6414    0.0000 C   0  0
    2.9517   -1.1345    0.0000 O   0  0
   -5.8172    1.3793    0.0000 O   0  0
   -4.4414    3.1552    0.0000 O   0  0
    4.4414   -1.3345    0.0000 C   0  0  2  0  0  0
    3.9828   -1.9276    0.0000 N   0  0
    5.1828   -1.4345    0.0000 C   0  0
    4.2655   -2.6207    0.0000 C   0  0
    5.6414   -0.8414    0.0000 N   0  0
    5.4690   -2.1276    0.0000 O   0  0
    5.0103   -2.7207    0.0000 C   0  0
    3.8069   -3.2138    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  6
 38 43  1  0
 40 44  1  0
 44 45  1  1
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  2  0
 47 50  1  0
 47 51  2  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
M  END
> <Source_Id>
C00326
C02705

> <Synonyms>
Glycoprotein
Mucus glycoprotein

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glycoprotein

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)C(=O)N

> <MMDid>
791

> <Molecular_Formula>
C28H47N5O18

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.291615

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   -0.5966    0.1483    0.0000 C   0  0
    0.1138   -0.2793    0.0000 C   0  0
   -1.3241   -0.2517    0.0000 C   0  0  1  0  0  0
    0.8414    0.1207    0.0000 C   0  0
   -2.0310    0.1759    0.0000 C   0  0
   -1.3379   -1.0793    0.0000 N   0  0
    1.5517   -0.3069    0.0000 N   0  0
   -2.7586   -0.2310    0.0000 O   0  0
   -2.0172    1.0069    0.0000 O   0  0
    2.2759    0.0966    0.0000 C   0  0
    2.9862   -0.3310    0.0000 N   0  0
    2.2897    0.9276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00327
HMDB00904
DB00155

> <Synonyms>
L-Citrulline
 2-Amino-5-ureidovaleric acid
 Citrulline
Citrulline
L-Citrulline

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Citrulline

> <Canonical_Smiles>
N[C@@H](CCCNC(=O)N)C(=O)O

> <MMDid>
792

> <Molecular_Formula>
C6H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.095692

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   23.7644  -16.6753    0.0000 C   0  0
   22.5877  -15.9931    0.0000 C   0  0
   23.7644  -18.0524    0.0000 C   0  0
   24.9599  -15.9931    0.0000 C   0  0
   21.4048  -16.6691    0.0000 C   0  0
   22.5940  -14.6285    0.0000 O   0  0
   24.9599  -18.7470    0.0000 C   0  0
   22.5815  -18.7283    0.0000 N   0  0
   26.1366  -16.6753    0.0000 C   0  0
   20.2280  -15.9868    0.0000 C   0  0  1  0  0  0
   26.1366  -18.0524    0.0000 C   0  0
   19.5521  -14.8039    0.0000 C   0  0
   18.9012  -17.2949    0.0000 N   0  0
   18.1877  -14.8102    0.0000 O   0  0
   20.2344  -13.6271    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  2  0
  9 11  1  0
M  END
> <Source_Id>
C00328
HMDB00684
C00328
M_Lkynr_c

> <Synonyms>
L-Kynurenine
 3-Anthraniloyl-L-alanine
L-Kynurenine
L-Kynurenine
L-Kynurenine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Kynurenine

> <Canonical_Smiles>
N[C@@H](CC(=O)c1ccccc1N)C(=O)O

> <MMDid>
793

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   20.9196  -13.5286    0.0000 C   0  0  2  0  0  0
   20.9196  -14.9268    0.0000 C   0  0  2  0  0  0
   22.1255  -12.8238    0.0000 O   0  0
   19.7137  -12.8238    0.0000 C   0  0
   22.1255  -15.6317    0.0000 C   0  0  1  0  0  0
   19.7137  -15.6317    0.0000 O   0  0
   23.3431  -13.5286    0.0000 C   0  0  3  0  0  0
   18.6475  -13.7326    0.0000 O   0  0
   23.3431  -14.9268    0.0000 C   0  0  2  0  0  0
   22.1313  -17.0299    0.0000 O   0  0
   24.5548  -12.8238    0.0000 O   0  0
   24.5548  -15.6317    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00329
C01811
HMDB01514
DB01296

> <Synonyms>
D-Glucosamine
 Chitosamine
 2-Amino-2-deoxy-D-glucose
Glucosamine
 2-Amino-2-deoxy-glucose
Glucosamine
Glucosamine

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Glucosamine

> <Canonical_Smiles>
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
794

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    0.0759    0.4966    0.0000 N   0  0
    0.7069    0.0517    0.0000 C   0  0
   -0.6793    0.2552    0.0000 C   0  0  2  0  0  0
    0.3621    1.3241    0.0000 C   0  0
    1.4414    0.5897    0.0000 C   0  0
    0.7862   -0.7793    0.0000 N   0  0
   -1.3586    0.7517    0.0000 O   0  0
   -0.9414   -0.4828    0.0000 C   0  0
    1.2241    1.3241    0.0000 N   0  0
    2.1897    0.2690    0.0000 C   0  0
    1.5690   -1.1276    0.0000 C   0  0
   -2.0103    0.2828    0.0000 C   0  0  1  0  0  0
   -1.7586   -0.4828    0.0000 C   0  0  1  0  0  0
    2.2862   -0.6103    0.0000 N   0  0
    2.8448    0.7448    0.0000 O   0  0
    1.6483   -1.9379    0.0000 N   0  0
   -2.7793    0.5310    0.0000 C   0  0
   -2.2138   -1.1759    0.0000 O   0  0
   -3.3931   -0.0207    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C00330
HMDB00085

> <Synonyms>
Deoxyguanosine
 2'-Deoxyguanosine
Deoxyguanosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyguanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N1

> <MMDid>
795

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   19.9066  -16.5928    0.0000 C   0  0
   22.2376  -16.5928    0.0000 C   0  0
   19.9066  -17.9387    0.0000 C   0  0
   18.7380  -15.9258    0.0000 C   0  0
   23.1737  -15.6504    0.0000 C   0  0
   22.2376  -17.9387    0.0000 C   0  0
   21.0691  -18.6117    0.0000 N   0  0
   18.7380  -18.6179    0.0000 C   0  0
   17.5878  -16.5928    0.0000 C   0  0
   24.4647  -15.9931    0.0000 C   0  0
   17.5878  -17.9387    0.0000 C   0  0
   25.4008  -15.0571    0.0000 C   0  0
   24.8073  -17.2780    0.0000 O   0  0
   26.6855  -15.3997    0.0000 O   0  0
   25.0582  -13.7722    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C00331
INDOLE_PYRUVATE

> <Synonyms>
Indolepyruvate
 Indolepyruvic acid
 (Indol-3-yl)pyruvate
 Indole-3-pyruvate
 3-(Indol-3-yl)pyruvate
indole-3-pyruvate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indolepyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1c[nH]c2ccccc12

> <MMDid>
796

> <Molecular_Formula>
C11H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.058244

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6207    2.7793    0.0000 N   0  0
    0.3069    1.4759    0.0000 C   0  0  2  0  0  0
   -0.6931    2.7793    0.0000 C   0  0
    0.6207    3.5379    0.0000 C   0  0
   -0.3103    1.9241    0.0000 O   0  0
    0.0828    0.7724    0.0000 C   0  0  1  0  0  0
   -0.6931    3.5379    0.0000 C   0  0
   -1.3483    2.3966    0.0000 N   0  0
   -0.0345    3.9207    0.0000 N   0  0
   -0.9207    1.4862    0.0000 C   0  0  1  0  0  0
   -0.6828    0.7724    0.0000 C   0  0  1  0  0  0
    0.5241    0.1655    0.0000 O   0  0
   -1.3483    3.9138    0.0000 C   0  0
   -2.0000    2.7793    0.0000 C   0  0
   -1.6241    1.7069    0.0000 C   0  0
   -1.0690    0.2345    0.0000 O   0  0
   -2.0000    3.5379    0.0000 N   0  0
   -1.3517    4.6621    0.0000 N   0  0
   -2.6517    1.2241    0.0000 O   0  0
   -1.8655    0.2379    0.0000 P   0  0
   -3.8483    1.2103    0.0000 P   0  0
   -1.8828    0.9517    0.0000 O   0  0
   -2.6000    0.2207    0.0000 O   0  0
   -1.8724   -0.5138    0.0000 O   0  0
   -3.8483   -0.3793    0.0000 O   0  0
   -3.8414    1.9690    0.0000 O   0  0
   -4.6000    1.2241    0.0000 O   0  0
   -3.8414   -1.9069    0.0000 P   0  0
   -3.0621   -1.8931    0.0000 O   0  0
   -3.8552   -2.7931    0.0000 O   0  0
   -4.5966   -1.8931    0.0000 O   0  0
   -2.4138   -1.5172    0.0000 C   0  0
   -1.7655   -1.8931    0.0000 C   0  0
   -0.8034   -1.5966    0.0000 C   0  0
   -1.7724   -2.5586    0.0000 C   0  0
   -1.7828   -1.1172    0.0000 C   0  0
   -0.1552   -1.9724    0.0000 C   0  0
   -0.8034   -0.8483    0.0000 O   0  0
    0.4966   -1.5966    0.0000 N   0  0
   -0.1552   -2.7207    0.0000 O   0  0
    1.1448   -1.9724    0.0000 C   0  0
    1.7931   -1.5966    0.0000 C   0  0
    2.4448   -1.9724    0.0000 C   0  0
    3.0931   -1.5966    0.0000 N   0  0
    2.4448   -2.7207    0.0000 O   0  0
    3.7448   -1.9724    0.0000 C   0  0
    4.3931   -1.5966    0.0000 C   0  0
    5.0414   -1.9724    0.0000 S   0  0
    5.6931   -1.5966    0.0000 C   0  0
    6.3414   -1.9724    0.0000 C   0  0
    5.6931   -0.8448    0.0000 O   0  0
    6.9897   -1.5966    0.0000 C   0  0
    7.6414   -1.9724    0.0000 C   0  0
    6.9897   -0.8448    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00332
HMDB01484

> <Synonyms>
Acetoacetyl-CoA
 Acetoacetyl coenzyme A
 3-Acetoacetyl-CoA
Acetoacetyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Acetoacetyl-CoA

> <Canonical_Smiles>
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
797

> <Molecular_Formula>
C25H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.136345

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   25.0081  -18.3696    0.0000 C   0  0  2  0  0  0
   25.0081  -19.7686    0.0000 C   0  0  1  0  0  0
   26.2088  -17.6643    0.0000 O   0  0
   23.7956  -17.7343    0.0000 C   0  0
   26.2088  -20.4623    0.0000 C   0  0  1  0  0  0
   23.7956  -20.4623    0.0000 O   0  0
   27.4271  -18.3696    0.0000 C   0  0  3  0  0  0
   22.7289  -18.6436    0.0000 O   0  0
   23.7839  -16.2770    0.0000 O   0  0
   27.4271  -19.7686    0.0000 C   0  0  2  0  0  0
   26.2088  -21.8613    0.0000 O   0  0
   28.6337  -17.6643    0.0000 O   0  0
   28.6337  -20.4623    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  4
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C00333

> <Synonyms>
D-Galacturonate
 D-Galacturonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galacturonate

> <Canonical_Smiles>
OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
798

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.3828    0.2172    0.0000 C   0  0  2  0  0  0
   -0.3103    0.6379    0.0000 C   0  0
    0.3828   -0.6000    0.0000 N   0  0
    1.1138    0.6276    0.0000 C   0  0
   -1.0345    0.2379    0.0000 C   0  0
   -0.3379   -1.0069    0.0000 C   0  0
    1.8276    0.2034    0.0000 O   0  0
    1.1276    1.4483    0.0000 O   0  0
   -1.0483   -0.5828    0.0000 N   0  0
   -1.7483    0.6586    0.0000 O   0  0
   -0.3483   -1.8414    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6  9  1  0
M  END
> <Source_Id>
C00337
HMDB03349

> <Synonyms>
(S)-Dihydroorotate
 (S)-4,5-Dihydroorotate
 L-Dihydroorotate
 L-Dihydroorotic acid
 Dihydro-L-orotic acid
L-Dihydroorotic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Dihydroorotate

> <Canonical_Smiles>
OC(=O)[C@@H]1CC(=O)NC(=O)N1

> <MMDid>
799

> <Molecular_Formula>
C5H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.032758

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   25.7437  -14.7955    0.0000 P   0  0
   24.3467  -14.8019    0.0000 O   0  0
   27.1406  -14.7955    0.0000 O   0  0
   25.7437  -16.1989    0.0000 O   0  0
   25.7372  -13.3985    0.0000 O   0  0
   23.1364  -15.5036    0.0000 C   0  0
   23.1364  -16.9070    0.0000 C   0  0  2  0  0  0
   21.9197  -17.6023    0.0000 C   0  0  2  0  0  0
   24.3467  -17.6023    0.0000 O   0  0
   20.7093  -16.9070    0.0000 C   0  0  1  0  0  0
   21.9197  -19.0059    0.0000 O   0  0
   19.4990  -17.6023    0.0000 C   0  0  2  0  0  0
   20.7093  -15.5036    0.0000 O   0  0
   18.2823  -16.9070    0.0000 C   0  0
   19.4990  -19.0059    0.0000 O   0  0
   18.2886  -15.5036    0.0000 O   0  0
   17.0719  -17.6088    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  1  1
 10 12  1  0
 10 13  1  1
 12 14  1  0
 12 15  1  1
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C00345
HMDB01316

> <Synonyms>
6-Phospho-D-gluconate
6-Phosphogluconic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Phospho-D-gluconate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
800

> <Molecular_Formula>
C6H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.024637

$$$$

  SciTegic01210910582D

 60 59  0  0  0  0            999 V2000
   -3.6163   -8.6750    0.0000 C   0  0
   -2.9019   -8.2625    0.0000 C   0  0
   -4.3308   -8.2625    0.0000 C   0  0
   -5.0453   -8.6750    0.0000 C   0  0
   -4.3308   -7.4375    0.0000 C   0  0
   -2.1874   -8.6750    0.0000 C   0  0
   -0.7585   -8.6750    0.0000 C   0  0
   -0.0440   -8.2625    0.0000 C   0  0
   -1.4729   -8.2625    0.0000 C   0  0
   -1.4729   -7.4375    0.0000 C   0  0
    0.6705   -8.6750    0.0000 C   0  0
    2.0994   -8.6750    0.0000 C   0  0
    2.8139   -8.2625    0.0000 C   0  0
    1.3850   -8.2625    0.0000 C   0  0
    1.3850   -7.4375    0.0000 C   0  0
    3.5284   -8.6750    0.0000 C   0  0
    4.9573   -8.6750    0.0000 C   0  0
    5.6718   -8.2625    0.0000 C   0  0
    4.2428   -8.2625    0.0000 C   0  0
    4.2428   -7.4375    0.0000 C   0  0
    6.3863   -8.6750    0.0000 C   0  0
    7.8152   -8.6750    0.0000 C   0  0
    8.5297   -8.2625    0.0000 C   0  0
    7.1007   -8.2625    0.0000 C   0  0
    7.1007   -7.4375    0.0000 C   0  0
    9.2441   -8.6750    0.0000 C   0  0
   10.6731   -8.6750    0.0000 C   0  0
   11.3876   -8.2625    0.0000 C   0  0
    9.9586   -8.2625    0.0000 C   0  0
    9.9586   -7.4375    0.0000 C   0  0
   12.1020   -8.6750    0.0000 C   0  0
   13.5310   -8.6750    0.0000 C   0  0
   14.2454   -8.2625    0.0000 C   0  0
   12.8165   -8.2625    0.0000 C   0  0
   12.8165   -7.4375    0.0000 C   0  0
   14.9599   -8.6750    0.0000 C   0  0
   16.3888   -8.6750    0.0000 C   0  0
   17.1033   -8.2625    0.0000 C   0  0
   15.6744   -8.2625    0.0000 C   0  0
   15.6744   -7.4375    0.0000 C   0  0
   17.8178   -8.6750    0.0000 C   0  0
   19.2467   -8.6750    0.0000 C   0  0
   19.9612   -8.2625    0.0000 C   0  0
   18.5323   -8.2625    0.0000 C   0  0
   18.5323   -7.4375    0.0000 C   0  0
   20.6757   -8.6750    0.0000 C   0  0
   22.1046   -8.6750    0.0000 C   0  0
   22.8191   -8.2625    0.0000 C   0  0
   21.3901   -8.2625    0.0000 C   0  0
   21.3901   -7.4375    0.0000 C   0  0
   23.5336   -8.6750    0.0000 C   0  0
   24.9625   -8.6750    0.0000 C   0  0
   25.6770   -8.2625    0.0000 C   0  0
   24.2480   -8.2625    0.0000 C   0  0
   24.2480   -7.4375    0.0000 C   0  0
   26.5206   -8.7333    0.0000 O   0  0
   27.3435   -8.7191    0.0000 P   0  0
   28.1704   -8.7191    0.0000 O   0  0
   27.3435   -7.8957    0.0000 O   0  0
   27.3435   -9.5495    0.0000 O   0  0
 28 31  1  0
 13 16  1  0
  7  9  2  0
 32 33  1  0
  9  6  1  0
 32 34  2  0
 34 31  1  0
 17 18  1  0
 34 35  1  0
  3  5  1  0
 33 36  1  0
 17 19  2  0
 19 16  1  0
 37 38  1  0
  9 10  1  0
 37 39  2  0
 39 36  1  0
 19 20  1  0
 39 40  1  0
  1  3  2  0
 38 41  1  0
 18 21  1  0
  8 11  1  0
 42 43  1  0
  2  6  1  0
 42 44  2  0
 44 41  1  0
 22 23  1  0
 44 45  1  0
  1  2  1  0
 43 46  1  0
 22 24  2  0
 24 21  1  0
 47 48  1  0
 12 13  1  0
 47 49  2  0
 49 46  1  0
 24 25  1  0
 49 50  1  0
  3  4  1  0
 48 51  1  0
 23 26  1  0
 12 14  2  0
 52 53  1  0
 14 11  1  0
 52 54  2  0
 54 51  1  0
 27 28  1  0
 54 55  1  0
  7  8  1  0
 53 56  1  0
 27 29  2  0
 29 26  1  0
 14 15  1  0
 29 30  1  0
 57 56  1  0
 57 58  1  0
 57 59  1  0
 57 60  2  0
M  END
> <Source_Id>
C00348

> <Synonyms>
Undecaprenyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl phosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
801

> <Molecular_Formula>
C55H91O4P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.665497

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.1537  -16.5424    0.0000 C   0  0
   20.9444  -15.8412    0.0000 C   0  0
   23.3629  -15.8412    0.0000 C   0  0
   22.1537  -17.9380    0.0000 C   0  0
   19.7288  -16.5424    0.0000 O   0  0
   20.9444  -14.4391    0.0000 O   0  0
   24.5785  -16.5424    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
M  END
> <Source_Id>
C00349
HMDB01172
CH3-MALONATE-S-ALD

> <Synonyms>
2-Methyl-3-oxopropanoate
 3-Oxo-2-methylpropanoate
 Methylmalonate semialdehyde
2-Methyl-3-oxopropanoic acid
methylmalonate-semialdehyde

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Methyl-3-oxopropanoate

> <Canonical_Smiles>
CC(C=O)C(=O)O

> <MMDid>
802

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.0823  -15.0892    0.0000 P   0  0
   20.4807  -15.0892    0.0000 O   0  0
   17.6902  -15.0892    0.0000 O   0  0
   19.0823  -13.6207    0.0000 O   0  0
   19.0823  -16.5513    0.0000 O   0  0
   21.6868  -14.3901    0.0000 C   0  0
   22.8992  -15.0892    0.0000 C   0  0  2  0  0  0
   22.8992  -16.5005    0.0000 C   0  0  2  0  0  0
   24.1053  -14.3901    0.0000 O   0  0
   24.1053  -17.2126    0.0000 C   0  0  1  0  0  0
   21.6868  -17.1935    0.0000 O   0  0
   25.3306  -15.0892    0.0000 C   0  0  1  0  0  0
   25.3306  -16.5005    0.0000 C   0  0  2  0  0  0
   24.1053  -18.6811    0.0000 O   0  0
   26.5367  -14.3901    0.0000 O   0  0
   26.5367  -17.1935    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  6
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C00352
HMDB01254
C00352

> <Synonyms>
D-Glucosamine 6-phosphate
 D-Glucosamine phosphate
Glucosamine 6-phosphate
D-Glucosamine 6-phosphate

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucosamine 6-phosphate

> <Canonical_Smiles>
N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
803

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   27.9432  -16.6727    0.0000 C   0  0  1  0  0  0
   29.3443  -16.6727    0.0000 C   0  0  1  0  0  0
   29.7773  -15.3401    0.0000 C   0  0
   28.6438  -14.5165    0.0000 O   0  0
   27.5102  -15.3401    0.0000 C   0  0  2  0  0  0
   27.1195  -17.8063    0.0000 O   0  0
   30.1680  -17.8063    0.0000 O   0  0
   26.1895  -14.9109    0.0000 C   0  0
   31.1785  -15.3401    0.0000 C   0  0
   29.7773  -13.9389    0.0000 O   0  0
   25.1443  -15.8519    0.0000 O   0  0
   31.8753  -14.1333    0.0000 O   0  0
   33.2676  -14.1333    0.0000 P   0  0
   23.7431  -15.8519    0.0000 P   0  0
   22.3419  -15.8519    0.0000 O   0  0
   23.7431  -14.4308    0.0000 O   0  0
   23.7430  -17.2332    0.0000 O   0  0
   34.6688  -14.1333    0.0000 O   0  0
   33.2676  -15.5518    0.0000 O   0  0
   33.2676  -12.7494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  6
  2  7  1  1
  5  8  1  1
  3  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 13 20  1  0
M  END
> <Source_Id>
C00354

> <Synonyms>
D-Fructose 1,6-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fructose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
804

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   28.7270  -19.0636    0.0000 C   0  0
   28.7270  -20.4682    0.0000 C   0  0
   27.5205  -18.3699    0.0000 C   0  0
   29.9450  -18.3699    0.0000 O   0  0
   27.5205  -21.1735    0.0000 C   0  0
   29.9450  -21.1676    0.0000 O   0  0
   26.3023  -19.0636    0.0000 C   0  0
   26.3023  -20.4682    0.0000 C   0  0
   25.0842  -18.3758    0.0000 C   0  0
   23.8718  -19.0693    0.0000 C   0  0  1  0  0  0
   22.6536  -18.3758    0.0000 C   0  0
   23.8718  -20.4682    0.0000 N   0  0
   21.4414  -19.0693    0.0000 O   0  0
   22.6536  -16.9827    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
  7  8  2  0
M  END
> <Source_Id>
C00355
HMDB00181
C00355
M_34dhphe_c
M_34dhphe_e
DB01235

> <Synonyms>
3,4-Dihydroxy-L-phenylalanine
 L-Dopa
 3-Hydroxy-L-tyrosine
 L-beta-(3,4-Dihydroxyphenyl)alanine
 Levodopa
 Dihydroxy-L-phenylalanine
L-Dopa
3,4-Dihydroxy-L-phenylalanine
3,4-Dihydroxy-L-phenylalanine
3,4-Dihydroxy-L-phenylalanine
Levodopa

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
3,4-Dihydroxy-L-phenylalanine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O

> <MMDid>
805

> <Molecular_Formula>
C9H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.068809

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
    0.2103    2.8517    0.0000 N   0  0
   -0.0931    1.5828    0.0000 C   0  0  2  0  0  0
   -1.0690    2.8517    0.0000 C   0  0
    0.2138    3.5931    0.0000 C   0  0
   -0.6966    2.0207    0.0000 O   0  0
   -0.3138    0.8931    0.0000 C   0  0  1  0  0  0
   -1.0690    3.5931    0.0000 C   0  0
   -1.7103    2.4793    0.0000 N   0  0
   -0.4276    3.9655    0.0000 N   0  0
   -1.2931    1.5931    0.0000 C   0  0  1  0  0  0
   -1.0586    0.8931    0.0000 C   0  0  1  0  0  0
    0.1172    0.3034    0.0000 O   0  0
   -1.7103    3.9586    0.0000 C   0  0
   -2.3448    2.8517    0.0000 C   0  0
   -1.9793    1.8069    0.0000 C   0  0
   -1.4345    0.3690    0.0000 O   0  0
   -2.3448    3.5931    0.0000 N   0  0
   -1.7103    4.6897    0.0000 N   0  0
   -2.9793    1.3345    0.0000 O   0  0
   -2.2138    0.3759    0.0000 P   0  0
   -4.1448    1.3207    0.0000 P   0  0
   -2.2310    1.1000    0.0000 O   0  0
   -2.9310    0.3552    0.0000 O   0  0
   -2.2207   -0.3621    0.0000 O   0  0
   -4.1483   -0.2276    0.0000 O   0  0
   -4.1586    2.0379    0.0000 O   0  0
   -4.8828    1.3345    0.0000 O   0  0
   -4.1414   -1.7207    0.0000 P   0  0
   -3.3793   -1.7035    0.0000 O   0  0
   -4.1552   -2.5862    0.0000 O   0  0
   -4.8793   -1.7069    0.0000 O   0  0
   -2.7483   -1.3414    0.0000 C   0  0
   -2.1138   -1.7069    0.0000 C   0  0
   -1.4828   -1.3414    0.0000 C   0  0
   -2.1034   -2.4414    0.0000 C   0  0
   -2.1448   -0.9172    0.0000 C   0  0
   -0.8483   -1.7069    0.0000 C   0  0
   -1.4828   -0.6069    0.0000 O   0  0
   -0.2138   -1.3414    0.0000 N   0  0
   -0.8483   -2.4379    0.0000 O   0  0
    0.4207   -1.7069    0.0000 C   0  0
    1.0552   -1.3414    0.0000 C   0  0
    1.6862   -1.7069    0.0000 C   0  0
    2.3207   -1.3414    0.0000 N   0  0
    1.6862   -2.4379    0.0000 O   0  0
    2.9552   -1.7069    0.0000 C   0  0
    3.5897   -1.3414    0.0000 C   0  0
    4.2241   -1.7069    0.0000 S   0  0
    4.8552   -1.3379    0.0000 C   0  0
    5.4897   -1.7069    0.0000 C   0  0
    4.8552   -0.6069    0.0000 O   0  0
    6.1241   -1.3379    0.0000 C   0  0  1  0  0  0
    6.7586   -1.7069    0.0000 C   0  0
    6.7276   -0.9793    0.0000 C   0  0
    6.1241   -0.6069    0.0000 O   0  0
    6.7586   -2.4379    0.0000 C   0  0
    6.1241   -2.8000    0.0000 O   0  0
    7.3931   -2.8000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 56 57  1  0
 56 58  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00356
HMDB01375

> <Synonyms>
(S)-3-Hydroxy-3-methylglutaryl-CoA
 Hydroxymethylglutaryl-CoA
 Hydroxymethylglutaroyl coenzyme A
 HMG-CoA
 3-Hydroxy-3-methylglutaryl-CoA
3-Hydroxy-3-methylglutaryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxy-3-methylglutaryl-CoA

> <Canonical_Smiles>
C[C@](O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
806

> <Molecular_Formula>
C27H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.157475

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    1.2483   -0.1000    0.0000 C   0  0  2  0  0  0
    0.5276   -0.5138    0.0000 C   0  0  2  0  0  0
    1.2483    0.7276    0.0000 C   0  0  2  0  0  0
    1.9655   -0.5138    0.0000 N   0  0
   -0.1828   -0.1000    0.0000 C   0  0  1  0  0  0
    0.5276   -1.3345    0.0000 O   0  0
    0.5276    1.1414    0.0000 O   0  0
    1.9655    1.1414    0.0000 O   0  0
    1.9655   -1.3345    0.0000 C   0  0
   -0.1828    0.7276    0.0000 C   0  0  2  0  0  0
   -0.8931   -0.5138    0.0000 O   0  0
    2.6793   -1.7483    0.0000 C   0  0
    1.2517   -1.7483    0.0000 O   0  0
   -0.8931    1.1414    0.0000 C   0  0
   -1.5276    0.6103    0.0000 O   0  0
   -2.3552    0.6138    0.0000 P   0  0
   -3.1793    0.6138    0.0000 O   0  0
   -2.3517    1.4345    0.0000 O   0  0
   -2.3379   -0.2379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C00357
HMDB02817

> <Synonyms>
N-Acetyl-D-glucosamine 6-phosphate
N-Acetylglucosamine 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 6-phosphate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
807

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    0.9517    0.4138    0.0000 N   0  0
    1.5793   -0.0207    0.0000 C   0  0
    0.1897    0.1690    0.0000 C   0  0  2  0  0  0
    1.2345    1.2379    0.0000 C   0  0
    2.3069    0.5138    0.0000 C   0  0
    1.6586   -0.8586    0.0000 N   0  0
   -0.4793    0.6690    0.0000 O   0  0
   -0.0621   -0.5690    0.0000 C   0  0
    2.0862    1.2310    0.0000 N   0  0
    3.0483    0.1862    0.0000 C   0  0
    2.4414   -1.2069    0.0000 C   0  0
   -1.1310    0.2034    0.0000 C   0  0  1  0  0  0
   -0.8759   -0.5690    0.0000 C   0  0  1  0  0  0
    3.1448   -0.6897    0.0000 N   0  0
    3.7000    0.6724    0.0000 N   0  0
   -1.9103    0.4552    0.0000 C   0  0
   -1.1414   -1.3483    0.0000 O   0  0
   -2.5241   -0.0966    0.0000 O   0  0
   -3.3483   -0.0966    0.0000 P   0  0
   -3.3517   -0.9241    0.0000 O   0  0
   -4.1724   -0.0966    0.0000 O   0  0
   -3.3517    0.7276    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C00360
HMDB00905

> <Synonyms>
dAMP
 2'-Deoxyadenosine 5'-phosphate
 2'-Deoxyadenosine 5'-monophosphate
 Deoxyadenylic acid
 Deoxyadenosine monophosphate
Deoxyadenosine monophosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3

> <MMDid>
808

> <Molecular_Formula>
C10H14N5O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.068172

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    2.2586    0.0655    0.0000 C   0  0
    1.6345    0.5034    0.0000 N   0  0
    2.9862    0.6034    0.0000 C   0  0
    2.3379   -0.7759    0.0000 N   0  0
    0.8724    0.2552    0.0000 C   0  0  2  0  0  0
    1.9103    1.3276    0.0000 C   0  0
    2.7655    1.3207    0.0000 N   0  0
    3.7241    0.2724    0.0000 C   0  0
    3.1207   -1.1172    0.0000 C   0  0
    0.2000    0.7586    0.0000 O   0  0
    0.6172   -0.4862    0.0000 C   0  0
    3.8207   -0.6034    0.0000 N   0  0
    4.3793    0.7621    0.0000 O   0  0
    3.2103   -1.9345    0.0000 N   0  0
   -0.4517    0.2897    0.0000 C   0  0  1  0  0  0
   -0.1966   -0.4862    0.0000 C   0  0  1  0  0  0
   -1.2310    0.5448    0.0000 C   0  0
   -0.4621   -1.2621    0.0000 O   0  0
   -1.8483   -0.0069    0.0000 O   0  0
   -2.6724   -0.0069    0.0000 P   0  0
   -3.4966   -0.0069    0.0000 O   0  0
   -2.6759   -0.8310    0.0000 O   0  0
   -2.6759    0.8207    0.0000 O   0  0
   -4.3207    0.0000    0.0000 P   0  0
   -4.3276   -0.8276    0.0000 O   0  0
   -5.1483    0.0000    0.0000 O   0  0
   -4.3276    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00361
HMDB00960

> <Synonyms>
dGDP
 2'-Deoxyguanosine 5'-diphosphate
dGDP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dGDP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3)C(=O)N1

> <MMDid>
809

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    1.4655    0.0621    0.0000 C   0  0
    0.8414    0.5034    0.0000 N   0  0
    2.2000    0.6034    0.0000 C   0  0
    1.5483   -0.7759    0.0000 N   0  0
    0.0828    0.2517    0.0000 C   0  0  2  0  0  0
    1.1241    1.3276    0.0000 C   0  0
    1.9793    1.3207    0.0000 N   0  0
    2.9379    0.2724    0.0000 C   0  0
    2.3276   -1.1172    0.0000 C   0  0
   -0.5897    0.7586    0.0000 O   0  0
   -0.1759   -0.4862    0.0000 C   0  0
    3.0345   -0.6034    0.0000 N   0  0
    3.5897    0.7621    0.0000 O   0  0
    2.4172   -1.9345    0.0000 N   0  0
   -1.2379    0.2862    0.0000 C   0  0  1  0  0  0
   -0.9897   -0.4862    0.0000 C   0  0  1  0  0  0
   -2.0207    0.5448    0.0000 C   0  0
   -1.2483   -1.2621    0.0000 O   0  0
   -2.6345   -0.0069    0.0000 O   0  0
   -3.4552   -0.0069    0.0000 P   0  0
   -3.4586   -0.8276    0.0000 O   0  0
   -4.2759   -0.0069    0.0000 O   0  0
   -3.4586    0.8138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00362
HMDB01044

> <Synonyms>
dGMP
 2'-Deoxyguanosine 5'-monophosphate
 2'-Deoxyguanosine 5'-phosphate
 Deoxyguanylic acid
 Deoxyguanosine monophosphate
2'-Deoxyguanosine 5'-monophosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dGMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C(=O)N1

> <MMDid>
810

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    1.2207    0.0000    0.0000 C   0  0  2  0  0  0
    2.0103    0.2621    0.0000 N   0  0
    0.5759    0.4759    0.0000 O   0  0
    0.9759   -0.8069    0.0000 C   0  0
    2.6310   -0.2897    0.0000 C   0  0
    2.1828    1.0690    0.0000 C   0  0
   -0.1000   -0.0172    0.0000 C   0  0  1  0  0  0
    0.1483   -0.8069    0.0000 C   0  0  1  0  0  0
    3.4241   -0.0310    0.0000 N   0  0
    2.4690   -1.1000    0.0000 O   0  0
    2.9655    1.3345    0.0000 C   0  0
   -0.8862    0.2379    0.0000 C   0  0
   -0.3414   -1.4724    0.0000 O   0  0
    3.5931    0.7828    0.0000 C   0  0
    3.1276    2.1448    0.0000 C   0  0
   -1.5000   -0.3138    0.0000 O   0  0
    4.3793    1.0379    0.0000 O   0  0
   -2.3241   -0.3138    0.0000 P   0  0
   -3.1517   -0.3138    0.0000 O   0  0
   -2.3310   -1.1414    0.0000 O   0  0
   -2.3310    0.5103    0.0000 O   0  0
   -3.9759   -0.3103    0.0000 P   0  0
   -3.9793   -1.1379    0.0000 O   0  0
   -4.8000   -0.3103    0.0000 O   0  0
   -3.9793    0.5138    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C00363
HMDB01274

> <Synonyms>
dTDP
 Deoxythymidine 5'-diphosphate
dTDP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dTDP

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
811

> <Molecular_Formula>
C10H16N2O11P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.022937

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.4241   -0.0586    0.0000 C   0  0  2  0  0  0
    1.2138    0.2034    0.0000 N   0  0
   -0.2207    0.4172    0.0000 O   0  0
    0.1793   -0.8690    0.0000 C   0  0
    1.8345   -0.3483    0.0000 C   0  0
    1.3862    1.0103    0.0000 C   0  0
   -0.8966   -0.0793    0.0000 C   0  0  1  0  0  0
   -0.6483   -0.8690    0.0000 C   0  0  1  0  0  0
    2.6276   -0.0897    0.0000 N   0  0
    1.6724   -1.1586    0.0000 O   0  0
    2.1690    1.2759    0.0000 C   0  0
   -1.6828    0.1793    0.0000 C   0  0
   -1.1379   -1.5310    0.0000 O   0  0
    2.7931    0.7241    0.0000 C   0  0
    2.3310    2.0828    0.0000 C   0  0
   -2.2966   -0.3759    0.0000 O   0  0
    3.5828    0.9793    0.0000 O   0  0
   -3.1207   -0.3759    0.0000 P   0  0
   -3.1276   -1.2000    0.0000 O   0  0
   -3.9483   -0.3759    0.0000 O   0  0
   -3.1276    0.4517    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C00364
HMDB01227
DB01643

> <Synonyms>
dTMP
 Thymidine 5'-phosphate
 Deoxythymidine 5'-phosphate
 Thymidylic acid
 5'-Thymidylic acid
 Thymidine monophosphate
 Deoxythymidylic acid
 Thymidylate
5-Thymidylic acid
Thymidine-5'-Phosphate

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
dTMP

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
812

> <Molecular_Formula>
C10H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.056605

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
    1.3241    0.3138    0.0000 N   0  0
    0.5310    0.0517    0.0000 C   0  0  2  0  0  0
    1.9448   -0.2379    0.0000 C   0  0
    1.4966    1.1207    0.0000 C   0  0
   -0.1138    0.5276    0.0000 O   0  0
    0.2897   -0.7586    0.0000 C   0  0
    2.7345    0.0207    0.0000 N   0  0
    1.7793   -1.0483    0.0000 O   0  0
    2.2793    1.3862    0.0000 C   0  0
   -0.7862    0.0310    0.0000 C   0  0  1  0  0  0
   -0.5379   -0.7586    0.0000 C   0  0  1  0  0  0
    2.9035    0.8345    0.0000 C   0  0
   -1.5759    0.2862    0.0000 C   0  0
   -1.0310   -1.4207    0.0000 O   0  0
    3.6897    1.0897    0.0000 O   0  0
   -2.1586   -0.2897    0.0000 O   0  0
   -2.9862   -0.2897    0.0000 P   0  0
   -2.9897   -1.1138    0.0000 O   0  0
   -3.8103   -0.2897    0.0000 O   0  0
   -2.9897    0.5379    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  1
 11 14  1  6
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C00365
HMDB01409
DB03800

> <Synonyms>
dUMP
 Deoxyuridylic acid
 Deoxyuridine monophosphate
 Deoxyuridine 5'-phosphate
 2'-Deoxyuridine 5'-phosphate
dUMP
Dump

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
dUMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
813

> <Molecular_Formula>
C9H13N2O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.040955

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   22.1034  -17.5175    0.0000 C   0  0
   22.1034  -16.1874    0.0000 C   0  0
   24.4005  -17.5175    0.0000 N   0  0
   20.9488  -18.1884    0.0000 N   0  0
   20.9488  -15.5287    0.0000 C   0  0
   23.3219  -15.5166    0.0000 N   0  0
   24.4005  -16.1874    0.0000 C   0  0
   19.8064  -17.5175    0.0000 C   0  0
   19.8064  -16.1874    0.0000 N   0  0
   20.9429  -14.3509    0.0000 O   0  0
   25.5430  -15.5287    0.0000 O   0  0
   18.6699  -18.1642    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  8 12  2  0
  6  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C00366
HMDB00289
DB01696

> <Synonyms>
Urate
 Uric acid
Uric acid
7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Urate

> <Canonical_Smiles>
O=C1NC(=O)C2=C(NC(=O)N2)N1

> <MMDid>
814

> <Molecular_Formula>
C5H4N4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.028341

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   22.2478  -15.8420    0.0000 C   0  0
   23.4694  -16.5382    0.0000 C   0  0
   21.0450  -16.5509    0.0000 C   0  0
   22.2351  -14.4303    0.0000 C   0  0
   24.6848  -15.8293    0.0000 C   0  0
   23.4756  -17.9434    0.0000 C   0  0
   21.0450  -17.9372    0.0000 C   0  0
   19.8361  -15.8609    0.0000 C   0  0
   23.4567  -13.7214    0.0000 C   0  0
   24.6910  -14.4177    0.0000 C   0  0
   26.0267  -16.2598    0.0000 C   0  0
   22.2604  -18.6397    0.0000 C   0  0
   19.8361  -18.6461    0.0000 C   0  0
   18.6460  -16.5509    0.0000 C   0  0
   26.0393  -13.9872    0.0000 C   0  0
   26.8496  -15.1393    0.0000 C   0  0
   18.6460  -17.9372    0.0000 C   0  0
   17.4497  -18.6208    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
  7 12  1  0
  9 10  1  0
 14 17  1  0
 15 16  1  0
M  END
> <Source_Id>
C00370

> <Synonyms>
Sterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sterol

> <Canonical_Smiles>
OC1CCC2C(CCC3C4CCCC4CCC23)C1

> <MMDid>
815

> <Molecular_Formula>
C17H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.214015

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   21.1758  -17.5865    0.0000 C   0  0
   21.1758  -18.9269    0.0000 C   0  0
   20.0121  -16.9283    0.0000 C   0  0
   22.3091  -16.9223    0.0000 N   0  0
   23.4912  -18.9269    0.0000 N   0  0
   20.0121  -19.6031    0.0000 N   0  0
   18.8666  -17.5865    0.0000 N   0  0
   20.0061  -15.6001    0.0000 N   0  0
   23.4912  -17.5865    0.0000 C   0  0
   18.8666  -18.9269    0.0000 C   0  0
   21.3281  -15.0152    0.0000 C   0  0
   21.9192  -13.9063    0.0000 C   0  0
   23.3693  -13.9307    0.0000 C   0  0
   24.0273  -12.7791    0.0000 C   0  0
   24.0335  -15.0762    0.0000 C   0  0
   25.3557  -12.7729    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C00371

> <Synonyms>
Zeatin
 N6-(4-Hydroxyisopentenyl)adenine
 (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
 trans-Zeatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zeatin

> <Canonical_Smiles>
C\C(=C/CNc1ncnc2[nH]cnc12)\CO

> <MMDid>
816

> <Molecular_Formula>
C10H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.11201

$$$$

  SciTegic01210910582D

 39 39  0  0  1  0            999 V2000
   29.8054  -15.9350    0.0000 N   0  0
   31.1870  -16.1756    0.0000 C   0  0  1  0  0  0
   28.6458  -16.8293    0.0000 C   0  0
   29.6326  -14.6706    0.0000 C   0  0
   31.8097  -15.0591    0.0000 C   0  0
   31.8653  -17.3043    0.0000 C   0  0
   27.3156  -16.2557    0.0000 C   0  0  1  0  0  0
   28.9007  -18.1432    0.0000 O   0  0
   30.8785  -14.0723    0.0000 C   0  0
   33.4730  -17.2713    0.0000 N   0  0
   31.2731  -18.5646    0.0000 O   0  0
   25.3807  -17.2241    0.0000 N   0  0
   27.0852  -14.9603    0.0000 C   0  0
   34.0818  -18.9200    0.0000 C   0  0
   23.8592  -16.2371    0.0000 C   0  0
   28.1462  -14.1524    0.0000 C   0  0
   26.0859  -14.1748    0.0000 C   0  0
   22.4837  -16.7800    0.0000 C   0  0
   23.8799  -15.1477    0.0000 O   0  0
   21.5628  -15.6799    0.0000 N   0  0
   19.8475  -16.5829    0.0000 C   0  0
   18.5522  -15.9105    0.0000 C   0  0  1  0  0  0
   19.9053  -17.9727    0.0000 O   0  0
   17.4112  -16.7001    0.0000 N   0  0
   18.5709  -14.5351    0.0000 C   0  0  2  0  0  0
   15.8070  -16.0155    0.0000 C   0  0
   19.4960  -13.7457    0.0000 C   0  0
   17.2120  -13.5415    0.0000 C   0  0
   14.5980  -16.7763    0.0000 C   0  0  2  0  0  0
   15.8070  -14.9633    0.0000 O   0  0
   19.1074  -12.4750    0.0000 C   0  0
   14.6619  -17.8408    0.0000 C   0  0
   13.3500  -16.0647    0.0000 N   0  0
   15.6216  -18.7174    0.0000 C   0  0
   12.2108  -16.9714    0.0000 C   0  0
   15.6216  -20.0619    0.0000 C   0  0
   16.7442  -18.2669    0.0000 C   0  0
   11.0040  -16.2905    0.0000 C   0  0
   11.5356  -18.4358    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  1
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 18 20  1  0
 20 21  1  0
 22 21  1  1
 21 23  2  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  1
 26 29  1  0
 26 30  2  0
 27 31  1  0
 29 32  1  6
 29 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  2  0
  5  9  1  0
M  END
> <Source_Id>
C00373

> <Synonyms>
Elastin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elastin

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC

> <MMDid>
817

> <Molecular_Formula>
C27H48N6O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.363534

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   17.3128  -15.8650    0.0000 C   0  0
   17.3128  -17.2822    0.0000 C   0  0
   16.0890  -15.1631    0.0000 C   0  0
   18.5236  -15.1565    0.0000 C   0  0
   16.0890  -17.9970    0.0000 C   0  0
   18.5301  -17.9778    0.0000 C   0  0
   17.3128  -19.0749    0.0000 C   0  0
   14.8716  -15.8650    0.0000 C   0  0
   16.0824  -13.7588    0.0000 C   0  0
   19.7410  -15.8587    0.0000 C   0  0
   14.8716  -17.2822    0.0000 C   0  0
   20.9518  -15.1502    0.0000 C   0  0
   22.1693  -15.8521    0.0000 C   0  0
   20.9518  -13.7524    0.0000 C   0  0
   23.3801  -15.1436    0.0000 C   0  0
   24.5975  -15.8392    0.0000 C   0  0
   25.8020  -15.1244    0.0000 C   0  0
   27.0193  -15.8200    0.0000 C   0  0
   25.8341  -13.8371    0.0000 C   0  0
   28.2173  -15.0407    0.0000 C   0  0
   29.4669  -15.6782    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
  8 11  1  0
M  END
> <Source_Id>
C00376
HMDB01358
HMDB06218
LMPR01090002

> <Synonyms>
Retinal
 Vitamin A aldehyde
 Retinene
 all-trans-Retinal
 all-trans-Vitamin A aldehyde
 all-trans-Retinene
Retinal
cis-9-retinal
LMPR01090002

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Retinal

> <Canonical_Smiles>
C\C(=C/C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
818

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   22.0901  -16.1700    0.0000 C   0  0
   22.0901  -14.7662    0.0000 C   0  0
   22.0901  -17.5738    0.0000 C   0  0
   20.6861  -16.1700    0.0000 O   0  0
   22.0901  -13.3687    0.0000 C   0  0
   23.4874  -14.7662    0.0000 O   0  0
   22.0901  -18.9713    0.0000 C   0  0
   23.4874  -17.5738    0.0000 O   0  0
   23.3007  -12.6667    0.0000 O   0  0
   23.3007  -19.6733    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C00379
C00474
C01904
HMDB00568
L-ARABITOL
RIBITOL
XYLITOL
C00379
D00061
DB01904

> <Synonyms>
Xylitol
Ribitol
 Adonitol
D-Arabitol
 D-Arabinitol
 D-Arabinol
 D-Lyxitol
D-Arabitol
L-arabitol
ribitol
xylitol
Xylitol
Xylitol (JP15/NF)
 Klinit (TN)
D-Xylitol

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc
Edinburgh_SBML
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Xylitol

> <Canonical_Smiles>
OCC(O)C(O)C(O)CO

> <MMDid>
819

> <Molecular_Formula>
C5H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.068475

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   15.9600  -11.6900    0.0000 O   0  0
   17.1724  -10.9900    0.0000 C   0  0
   18.3849  -11.6900    0.0000 C   0  0
   19.5973  -10.9900    0.0000 C   0  0
   20.8097  -11.6900    0.0000 O   0  0
   17.1724   -9.5902    0.0000 O   0  0
   19.5973   -9.5900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  4  7  2  0
M  END
> <Source_Id>
C00383
C02028
C04025
HMDB00691
CPD-3423
MALONATE
LMFA01170041
DB02175

> <Synonyms>
Malonate
 Malonic acid
 Propanedioic acid
Dicarboxylate
 Dicarboxylic acid
alpha,omega-Dicarboxylic acid
Malonic acid
malonyl
malonate
LMFA01170041
Malonic acid

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Malonate

> <Canonical_Smiles>
OC(=O)CC(=O)O

> <MMDid>
820

> <Molecular_Formula>
C3H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.01096

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   19.3725  -14.6651    0.0000 C   0  0
   19.3725  -13.3361    0.0000 C   0  0
   18.2185  -15.3358    0.0000 N   0  0
   20.5202  -15.3296    0.0000 N   0  0
   18.2185  -12.6776    0.0000 C   0  0
   21.6740  -13.3361    0.0000 N   0  0
   17.0829  -14.6651    0.0000 C   0  0
   21.6740  -14.6651    0.0000 C   0  0
   17.0829  -13.3361    0.0000 N   0  0
   18.2185  -11.4309    0.0000 O   0  0
   15.9410  -15.3116    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C00385
XANTHINE

> <Synonyms>
Xanthine
xanthine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Xanthine

> <Canonical_Smiles>
O=C1NC(=O)c2[nH]cnc2N1

> <MMDid>
821

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   20.1668  -11.9206    0.0000 C   0  0  2  0  0  0
   20.8852  -11.5107    0.0000 C   0  0
   19.4560  -11.5107    0.0000 N   0  0
   20.1668  -12.7473    0.0000 C   0  0
   21.5969  -11.9238    0.0000 C   0  0
   18.7411  -11.9206    0.0000 C   0  0
   20.8852  -13.1572    0.0000 O   0  0
   19.4560  -13.1572    0.0000 O   0  0
   21.8490  -12.7155    0.0000 C   0  0
   22.2753  -11.4443    0.0000 N   0  0
   18.0227  -11.5107    0.0000 C   0  0
   18.7411  -12.7473    0.0000 O   0  0
   22.6787  -12.7183    0.0000 N   0  0
   22.9378  -11.9408    0.0000 C   0  0
   17.3120  -11.9206    0.0000 C   0  0
   16.5970  -11.5107    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 15 16  1  0
 13 14  1  0
M  END
> <Source_Id>
C00386

> <Synonyms>
Carnosine
 Nalpha-(beta-alanyl)-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carnosine

> <Canonical_Smiles>
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
822

> <Molecular_Formula>
C9H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.106591

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    0.7276    0.1069    0.0000 C   0  0
    0.0966    0.5517    0.0000 N   0  0
    1.4621    0.6448    0.0000 C   0  0
    0.8069   -0.7241    0.0000 N   0  0
   -0.6621    0.3103    0.0000 C   0  0  2  0  0  0
    0.3828    1.3793    0.0000 C   0  0
    1.2414    1.3793    0.0000 N   0  0
    2.2069    0.3241    0.0000 C   0  0
    1.5897   -1.0724    0.0000 C   0  0
   -1.3379    0.8069    0.0000 O   0  0
   -0.9207   -0.4310    0.0000 C   0  0  1  0  0  0
    2.3069   -0.5552    0.0000 N   0  0
    2.8655    0.8000    0.0000 O   0  0
    1.6690   -1.8828    0.0000 N   0  0
   -1.9897    0.3379    0.0000 C   0  0  1  0  0  0
   -1.7414   -0.4310    0.0000 C   0  0  1  0  0  0
   -0.3724   -1.0448    0.0000 O   0  0
   -2.7621    0.5862    0.0000 C   0  0
   -2.1931   -1.1207    0.0000 O   0  0
   -3.3724    0.0345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00387
HMDB00133

> <Synonyms>
Guanosine
Guanosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Guanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
823

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   23.1586  -15.5543    0.0000 C   0  0
   22.7262  -16.8922    0.0000 C   0  0
   22.0251  -14.7305    0.0000 N   0  0
   21.3183  -16.8922    0.0000 N   0  0
   20.8859  -15.5543    0.0000 C   0  0
   23.9290  -17.5823    0.0000 C   0  0
   25.1361  -16.8834    0.0000 C   0  0
   26.3433  -17.5753    0.0000 N   0  0
  2  4  1  0
  3  5  1  0
  4  5  2  0
  2  6  1  0
  1  2  2  0
  6  7  1  0
  1  3  1  0
  7  8  1  0
M  END
> <Source_Id>
C00388
HMDB00870

> <Synonyms>
1H-Imidazole-4-ethanamine
 Histamine
 2-(4-Imidazolyl)ethylamine
Histamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1H-Imidazole-4-ethanamine

> <Canonical_Smiles>
NCCc1c[nH]cn1

> <MMDid>
824

> <Molecular_Formula>
C5H9N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.079647

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    3.9824  -12.7103    0.0000 C   0  0
    3.9859  -11.8828    0.0000 C   0  0
    4.6997  -13.1276    0.0000 C   0  0
    3.2686  -13.1241    0.0000 C   0  0
    4.7066  -11.4690    0.0000 O   0  0
    3.2686  -11.4655    0.0000 C   0  0
    5.4135  -12.7172    0.0000 C   0  0
    4.6962  -13.9552    0.0000 O   0  0
    2.5480  -12.7103    0.0000 C   0  0
    3.2721  -13.9517    0.0000 O   0  0
    5.4169  -11.8862    0.0000 C   0  0
    2.5480  -11.8828    0.0000 C   0  0
    6.1273  -13.1310    0.0000 O   0  0
    6.1376  -11.4724    0.0000 C   0  0
    1.8307  -11.4655    0.0000 O   0  0
    6.8514  -11.8966    0.0000 C   0  0
    6.1411  -10.6483    0.0000 C   0  0
    7.5721  -11.4828    0.0000 C   0  0
    6.8618  -10.2379    0.0000 C   0  0
    7.5755  -10.6517    0.0000 C   0  0
    8.2859  -11.8966    0.0000 O   0  0
    8.2962  -10.2448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
  7 11  2  0
  9 12  2  0
 19 20  1  0
M  END
> <Source_Id>
C00389
HMDB05794
35734-PENTAHYDROXYFLAVONE
CPD-520
LMPK12110004
DB04216

> <Synonyms>
Quercetin
 3,3',4,5,7-Pentahydroxyflavone
 3,5,7,3',4'-Pentahydroxyflavone
Quercetin
3,5,7,3',4'-pentahydroflavone
quercetin
LMPK12110004
Quercetin

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Quercetin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
825

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   25.6955  -19.7411    0.0000 C   0  0
   25.6955  -18.3448    0.0000 C   0  0
   25.6955  -21.1375    0.0000 C   0  0
   27.0978  -19.7411    0.0000 O   0  0
   25.6955  -16.9366    0.0000 C   0  0
   24.2992  -18.3448    0.0000 O   0  0
   25.6955  -22.5397    0.0000 C   0  0
   27.0978  -21.1375    0.0000 O   0  0
   25.6955  -15.5403    0.0000 C   0  0
   24.2992  -16.9366    0.0000 O   0  0
   26.9109  -23.2351    0.0000 O   0  0
   26.9109  -14.8391    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C00392
C00794
C01489
C01507
C01697
C01722
GALACTITOL
MANNITOL
SORBITOL
CPD-369
DB00742

> <Synonyms>
Mannitol
 D-Mannitol
D-Sorbitol
 D-Glucitol
 L-Gulitol
 Sorbitol
D-Iditol
L-Iditol
Galactitol
 Dulcitol
 Dulcose
L-Glucitol
 L-Sorbitol
 D-Gulitol
galactitol
D-mannitol
D-sorbitol
L-iditol
Mannitol

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Mannitol

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)CO

> <MMDid>
826

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
   29.6846  -14.5801    0.0000 N   0  0
   28.3763  -14.1670    0.0000 C   0  0
   29.6721  -17.2905    0.0000 C   0  0
   30.4859  -13.4846    0.0000 C   0  0
   28.3763  -12.7899    0.0000 C   0  0
   27.1808  -14.8619    0.0000 N   0  0
   28.5515  -16.4767    0.0000 O   0  0
   29.2651  -18.5738    0.0000 C   0  0  1  0  0  0
   29.6846  -12.3642    0.0000 N   0  0
   27.1808  -12.1075    0.0000 C   0  0
   26.0039  -14.1670    0.0000 C   0  0
   27.4562  -17.2718    0.0000 C   0  0  1  0  0  0
   27.8944  -18.5738    0.0000 C   0  0  1  0  0  0
   30.0664  -19.6693    0.0000 O   0  0
   26.0039  -12.7899    0.0000 N   0  0
   27.1808  -10.9530    0.0000 O   0  0
   24.8909  -14.7668    0.0000 N   0  0
   26.1604  -16.8587    0.0000 C   0  0
   27.1118  -19.6816    0.0000 O   0  0
   24.9710  -17.5283    0.0000 O   0  0
   23.6128  -17.5283    0.0000 P   0  0
   22.2481  -17.5283    0.0000 O   0  0
   23.6441  -18.9368    0.0000 O   0  0
   23.6190  -16.1001    0.0000 O   0  0
   20.8899  -17.5283    0.0000 P   0  0
   19.5315  -17.5347    0.0000 O   0  0
   20.9211  -18.9994    0.0000 O   0  0
   20.8261  -16.1001    0.0000 O   0  0
   18.3485  -18.2107    0.0000 C   0  0
   17.1591  -17.5347    0.0000 O   0  0
   18.3485  -19.5753    0.0000 C   0  0  1  0  0  0
   15.9822  -18.2107    0.0000 C   0  0  1  0  0  0
   17.1591  -20.2576    0.0000 C   0  0  2  0  0  0
   19.5315  -20.2576    0.0000 O   0  0
   15.9822  -19.5753    0.0000 C   0  0  2  0  0  0
   14.8117  -17.5347    0.0000 C   0  0
   17.1591  -21.6160    0.0000 O   0  0
   14.8117  -20.3976    0.0000 O   0  0
   13.7727  -18.4109    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 32 36  1  1
 33 37  1  1
 35 38  1  6
 36 39  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 35  1  0
M  END
> <Source_Id>
C00394

> <Synonyms>
GDP-glucose
 GDP-D-glucose
 GDP-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-glucose

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
827

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   20.9141  -16.8719    0.0000 C   0  0
   20.9141  -15.4681    0.0000 C   0  0
   22.1137  -17.5802    0.0000 C   0  0
   22.1137  -14.7726    0.0000 N   0  0
   23.3324  -16.8719    0.0000 N   0  0
   23.3324  -15.4681    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
M  END
> <Source_Id>
C00396
HMDB03361
PYRIMIDINE-RING

> <Synonyms>
Pyrimidine
 Pyrimidine base
Pyrimidine
pyrimidine-ring

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pyrimidine

> <Canonical_Smiles>
c1cncnc1

> <MMDid>
828

> <Molecular_Formula>
C4H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
80.037448

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   20.6560  -20.0968    0.0000 C   0  0  2  0  0  0
   20.6560  -21.4973    0.0000 C   0  0  2  0  0  0
   21.8689  -22.1975    0.0000 C   0  0  1  0  0  0
   23.0818  -21.4973    0.0000 C   0  0  2  0  0  0
   23.0818  -20.0968    0.0000 C   0  0  2  0  0  0
   21.8689  -19.3965    0.0000 O   0  0
   19.4432  -19.3965    0.0000 C   0  0
   18.2473  -20.0872    0.0000 O   0  0
   19.4432  -22.1975    0.0000 O   0  0
   21.8689  -23.5978    0.0000 N   0  0
   24.3134  -22.2085    0.0000 O   0  0
   24.3134  -19.3855    0.0000 O   0  0
   25.4878  -18.6963    0.0000 C   0  0  1  0  0  0
   26.7056  -19.3879    0.0000 C   0  0  1  0  0  0
   27.9134  -18.6791    0.0000 C   0  0
   27.9035  -17.2786    0.0000 C   0  0  1  0  0  0
   26.6857  -16.5869    0.0000 C   0  0  2  0  0  0
   25.4779  -17.2958    0.0000 C   0  0  2  0  0  0
   26.7157  -20.7965    0.0000 N   0  0
   29.0779  -16.5893    0.0000 N   0  0
   24.2675  -16.6084    0.0000 O   0  0
   26.6757  -15.1950    0.0000 O   0  0
   27.8854  -14.4851    0.0000 C   0  0  1  0  0  0
   29.0946  -15.1718    0.0000 O   0  0
   30.3025  -14.4631    0.0000 C   0  0  1  0  0  0
   30.2926  -13.0626    0.0000 C   0  0  2  0  0  0
   29.0835  -12.3758    0.0000 C   0  0
   27.8755  -13.0846    0.0000 C   0  0  1  0  0  0
   31.5468  -15.1693    0.0000 C   0  0
   31.5569  -16.5953    0.0000 N   0  0
   31.5060  -12.3503    0.0000 O   0  0
   26.6567  -12.3923    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  1
  7  8  1  0
  2  9  1  6
  3 10  1  1
  4 11  1  6
  5 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 14 19  1  1
 16 20  1  1
 18 21  1  1
 17 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 29 30  1  0
 26 31  1  6
 28 32  1  6
M  END
> <Source_Id>
C00397
DB00684

> <Synonyms>
Tobramycin
 Nebramycin factir 6
 3'-Deoxykanamycin B
Tobramycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tobramycin

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O

> <MMDid>
829

> <Molecular_Formula>
C18H37N5O9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.25913

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   20.4372  -15.4976    0.0000 C   0  0
   20.4372  -16.8226    0.0000 C   0  0
   22.7364  -15.4976    0.0000 C   0  0
   19.2816  -14.8380    0.0000 C   0  0
   21.5869  -17.5643    0.0000 N   0  0
   19.2816  -17.5003    0.0000 C   0  0
   22.7364  -16.8226    0.0000 C   0  0
   23.9102  -14.9045    0.0000 C   0  0
   18.1380  -15.4976    0.0000 C   0  0
   18.1380  -16.8226    0.0000 C   0  0
   25.0115  -15.6247    0.0000 C   0  0
   26.1854  -15.0377    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C00398
HMDB00303
TRYPTAMINE

> <Synonyms>
Tryptamine
 3-(2-Aminoethyl)indole
Tryptamine
tryptamine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tryptamine

> <Canonical_Smiles>
NCCc1c[nH]c2ccccc12

> <MMDid>
830

> <Molecular_Formula>
C10H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.100048

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   25.1186  -20.0956    0.0000 C   0  0  1  0  0  0
   26.3371  -19.3960    0.0000 C   0  0  1  0  0  0
   23.9118  -19.3960    0.0000 C   0  0
   25.1186  -21.5064    0.0000 C   0  0
   26.3371  -17.9968    0.0000 C   0  0
   27.5497  -20.0956    0.0000 O   0  0
   23.9118  -17.9968    0.0000 C   0  0
   26.3255  -22.1944    0.0000 C   0  0
   23.9001  -22.1886    0.0000 C   0  0
   25.1186  -17.2912    0.0000 C   0  0  1  0  0  0
   25.1186  -15.8921    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  1
  7 10  1  0
M  END
> <Source_Id>
C00400
HMDB03352
LMPR0102090001
DB00825

> <Synonyms>
(-)-Menthol
 L-Menthol
Menthol
LMPR0102090001
Menthol

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(-)-Menthol

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O

> <MMDid>
831

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   20.6036  -17.7274    0.0000 C   0  0  2  0  0  0
   21.8107  -17.0276    0.0000 C   0  0
   19.3905  -17.0276    0.0000 C   0  0
   20.6036  -19.1271    0.0000 N   0  0
   23.0294  -17.7274    0.0000 C   0  0
   18.1716  -17.7274    0.0000 O   0  0
   19.3905  -15.6280    0.0000 O   0  0
   24.2425  -17.0276    0.0000 O   0  0
   23.0294  -19.1212    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00402
HMDB06483
C00049
D00013

> <Synonyms>
D-Aspartate
 D-Aspartic acid
D-Aspartatic acid
L-Aspartate
L-Aspartic acid (JP15)
 Aspartic acid (USP/INN)

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Aspartate

> <Canonical_Smiles>
N[C@H](CC(=O)O)C(=O)O

> <MMDid>
832

> <Molecular_Formula>
C4H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.037509

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    1.5310   -0.0034    0.0000 O   0  0
    0.1000   -0.0034    0.0000 P   0  0
    2.3345   -0.0034    0.0000 P   0  0
   -0.8759   -0.0034    0.0000 O   0  0
    0.1000    0.8103    0.0000 O   0  0
    0.1000   -0.8138    0.0000 O   0  0
    3.1517   -0.0034    0.0000 O   0  0
    2.3345    0.8103    0.0000 O   0  0
    2.3345   -0.8138    0.0000 O   0  0
   -2.2069   -0.0034    0.0000 P   0  0
   -3.0172   -0.0034    0.0000 O   0  0
   -2.2069    0.8103    0.0000 O   0  0
   -2.2069   -0.8138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  4   2   4   5   6
M  SBL   1  2   1   9
M  SDI   1  4   -1.5483   -0.4345   -1.5483    0.4483
M  SDI   1  4    0.8000    0.4483    0.8000   -0.4345
M  END
> <Source_Id>
C00404
C00536
C03279
P3I
DB03896

> <Synonyms>
(Phosphate)n
 (Phosphate)n+1
 (Phosphate)n-1
Triphosphate
 Tripolyphosphate
 Inorganic triphosphate
PPPi
Triphospate

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
(Phosphate)n

> <Canonical_Smiles>
OP(=O)(O)OP(=O)(O)OP(=O)(O)O

> <MMDid>
833

> <Molecular_Formula>
H5O10P3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.909561

$$$$

  SciTegic01210910582D

 61 64  0  0  1  0            999 V2000
   30.5046  -15.2567    0.0000 N   0  0
   29.9669  -17.5132    0.0000 C   0  0  1  0  0  0
   28.2340  -15.2567    0.0000 C   0  0
   30.5046  -13.9412    0.0000 C   0  0
   29.5708  -18.7370    0.0000 C   0  0  1  0  0  0
   28.8918  -16.7351    0.0000 O   0  0
   28.2340  -13.9412    0.0000 C   0  0
   27.0881  -15.9217    0.0000 N   0  0
   29.3729  -13.2834    0.0000 N   0  0
   28.2410  -18.7370    0.0000 C   0  0  1  0  0  0
   30.3347  -19.7910    0.0000 O   0  0
   27.8306  -17.4990    0.0000 C   0  0  1  0  0  0
   27.0881  -13.2903    0.0000 C   0  0
   25.9633  -15.2567    0.0000 C   0  0
   27.5761  -19.6708    0.0000 O   0  0
   26.6141  -17.1171    0.0000 C   0  0
   25.9633  -13.9412    0.0000 N   0  0
   27.0881  -11.9888    0.0000 N   0  0
   26.1968  -19.6636    0.0000 P   0  0
   24.8386  -17.9518    0.0000 O   0  0
   26.1558  -18.4258    0.0000 O   0  0
   24.9236  -19.6919    0.0000 O   0  0
   26.1826  -20.9651    0.0000 O   0  0
   22.7591  -17.9801    0.0000 P   0  0
   22.7591  -20.7317    0.0000 O   0  0
   22.7732  -16.6643    0.0000 O   0  0
   21.4505  -17.9589    0.0000 O   0  0
   22.7662  -23.3842    0.0000 P   0  0
   24.1242  -23.3559    0.0000 O   0  0
   22.7448  -24.9191    0.0000 O   0  0
   21.4575  -23.3631    0.0000 O   0  0
   25.2420  -22.7052    0.0000 C   0  0
   26.3665  -23.3559    0.0000 C   0  0
   27.4984  -22.7052    0.0000 C   0  0
   26.4222  -24.5160    0.0000 C   0  0
   26.4153  -22.0119    0.0000 C   0  0
   28.6229  -23.3559    0.0000 C   0  0
   27.4984  -21.4037    0.0000 O   0  0
   29.7476  -22.7052    0.0000 N   0  0
   28.6229  -24.6575    0.0000 O   0  0
   30.8724  -23.3559    0.0000 C   0  0
   31.9971  -22.7052    0.0000 C   0  0
   33.1288  -23.3559    0.0000 C   0  0
   34.2535  -22.7052    0.0000 N   0  0
   33.1288  -24.6575    0.0000 O   0  0
   35.3780  -23.3559    0.0000 C   0  0
   36.5028  -22.7052    0.0000 C   0  0
   37.6275  -23.3559    0.0000 S   0  0
   38.7593  -22.7052    0.0000 C   0  0
   39.8840  -23.3559    0.0000 C   0  0
   38.7593  -21.4037    0.0000 O   0  0
   41.0087  -22.7052    0.0000 C   0  0
   42.1333  -23.3559    0.0000 C   0  0
   43.2510  -22.7122    0.0000 C   0  0
   42.1333  -24.6575    0.0000 C   0  0
   44.3827  -23.3559    0.0000 C   0  0
   43.2580  -25.3153    0.0000 C   0  0
   44.3827  -24.6575    0.0000 C   0  0
   45.5074  -22.6981    0.0000 O   0  0
   45.5144  -25.3012    0.0000 O   0  0
   45.5074  -21.2981    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 56 58  2  0
 56 59  1  0
 58 60  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 57 58  1  0
 59 61  1  0
M  END
> <Source_Id>
C00406

> <Synonyms>
Feruloyl-CoA
 trans-Feruloyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Feruloyl-CoA

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)ccc1O

> <MMDid>
834

> <Molecular_Formula>
C31H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.16256

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   22.4922  -17.1397    0.0000 C   0  0  1  0  0  0
   23.6796  -16.4029    0.0000 C   0  0  2  0  0  0
   21.2581  -16.4789    0.0000 C   0  0
   22.5391  -18.5377    0.0000 N   0  0
   24.9137  -17.0637    0.0000 C   0  0
   23.6387  -15.0049    0.0000 C   0  0
   20.1001  -17.2742    0.0000 O   0  0
   21.2815  -15.0809    0.0000 O   0  0
   26.1069  -16.3268    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C00407
HMDB00172
C00407
M_ile_DASH_L_c
M_ile_DASH_L_e
M_ile_DASH_L_m
DB00167

> <Synonyms>
L-Isoleucine
 2-Amino-3-methylvaleric acid
L-Isoleucine
L-Isoleucine
L-Isoleucine
L-Isoleucine
L-Isoleucine
L-Isoleucine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Isoleucine

> <Canonical_Smiles>
CC[C@H](C)[C@H](N)C(=O)O

> <MMDid>
835

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   22.1853  -16.1900    0.0000 C   0  0  2  0  0  0
   22.1853  -14.7819    0.0000 C   0  0
   20.9628  -16.9005    0.0000 N   0  0
   23.3949  -16.8812    0.0000 C   0  0
   20.9628  -14.0842    0.0000 C   0  0
   19.7594  -16.1900    0.0000 C   0  0
   23.3886  -18.4865    0.0000 O   0  0
   24.5918  -16.2537    0.0000 O   0  0
   19.7594  -14.7819    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C00408
HMDB00716
C00408
M_Lpipecol_x

> <Synonyms>
L-Pipecolate
 Pipecolinic acid
 Pipecolic acid
 2-Piperidinecarboxylic acid
L-Pipecolic acid
L-Pipecolate
L-Pipecolate

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Pipecolate

> <Canonical_Smiles>
OC(=O)[C@@H]1CCCCN1

> <MMDid>
836

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   23.0350  -18.9936    0.0000 C   0  0  1  0  0  0
   24.2088  -19.6769    0.0000 C   0  0  2  0  0  0
   21.8554  -19.6827    0.0000 C   0  0  2  0  0  0
   23.0233  -17.6271    0.0000 C   0  0
   25.4002  -18.9819    0.0000 C   0  0  1  0  0  0
   24.1913  -21.0784    0.0000 C   0  0
   21.8554  -21.0375    0.0000 C   0  0
   20.6873  -19.0112    0.0000 C   0  0
   21.8437  -18.2754    0.0000 C   0  0
   24.2030  -16.9322    0.0000 C   0  0
   25.4060  -17.6097    0.0000 C   0  0  2  0  0  0
   27.7653  -18.9936    0.0000 C   0  0
   23.0409  -21.7092    0.0000 C   0  0
   20.6873  -21.7150    0.0000 C   0  0
   19.5194  -19.6827    0.0000 C   0  0
   26.5974  -16.9263    0.0000 C   0  0  2  0  0  0
   25.3943  -16.2081    0.0000 C   0  0
   27.7712  -17.6213    0.0000 C   0  0
   19.5194  -21.0375    0.0000 C   0  0
   26.6032  -15.5948    0.0000 C   0  0
   18.3690  -21.6975    0.0000 O   0  0
   25.3885  -14.8823    0.0000 C   0  0
   27.8121  -14.8882    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  2  0
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C00410
HMDB01830
C00410
M_prgstrn_c
M_prgstrn_r
DB00396

> <Synonyms>
Progesterone
 4-Pregnene-3,20-dione
Progesterone
Progesterone
Progesterone
Progesterone
Progesterone

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Progesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
837

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 63 66  0  0  1  0            999 V2000
   30.8353  -12.0010    0.0000 N   0  0
   30.3092  -14.2081    0.0000 C   0  0  2  0  0  0
   28.5736  -12.0010    0.0000 C   0  0
   30.8353  -10.6686    0.0000 C   0  0
   29.2091  -13.4496    0.0000 O   0  0
   29.9129  -15.4174    0.0000 C   0  0  1  0  0  0
   28.5736  -10.6686    0.0000 C   0  0
   27.4736  -12.6980    0.0000 N   0  0
   29.7352   -9.9785    0.0000 N   0  0
   28.1773  -14.2081    0.0000 C   0  0  1  0  0  0
   28.5736  -15.4174    0.0000 C   0  0  1  0  0  0
   30.6578  -16.4696    0.0000 O   0  0
   27.4736  -10.0879    0.0000 C   0  0
   26.3735  -12.0010    0.0000 C   0  0
   26.9543  -13.8528    0.0000 C   0  0
   27.9381  -16.4015    0.0000 O   0  0
   26.3735  -10.6686    0.0000 N   0  0
   27.4189   -8.8236    0.0000 N   0  0
   25.2186  -14.6658    0.0000 O   0  0
   26.5512  -16.4015    0.0000 P   0  0
   23.1893  -14.7273    0.0000 P   0  0
   26.5357  -15.1852    0.0000 O   0  0
   25.3417  -16.4015    0.0000 O   0  0
   26.5512  -17.6792    0.0000 O   0  0
   23.1893  -17.3853    0.0000 O   0  0
   23.1893  -13.3334    0.0000 O   0  0
   21.8569  -14.6658    0.0000 O   0  0
   23.1893  -20.1117    0.0000 P   0  0
   24.4603  -20.1117    0.0000 O   0  0
   23.1499  -21.6150    0.0000 O   0  0
   21.8569  -20.1117    0.0000 O   0  0
   25.5604  -19.4148    0.0000 C   0  0
   26.7220  -20.1117    0.0000 C   0  0
   28.2252  -19.4763    0.0000 C   0  0
   26.7220  -21.2664    0.0000 C   0  0
   26.7220  -18.7177    0.0000 C   0  0
   29.3868  -20.1732    0.0000 C   0  0
   28.2252  -18.1986    0.0000 O   0  0
   30.4870  -19.4763    0.0000 N   0  0
   29.3868  -21.4441    0.0000 O   0  0
   31.6416  -20.1732    0.0000 C   0  0
   32.7349  -19.4763    0.0000 C   0  0
   33.8487  -20.1732    0.0000 C   0  0
   34.9966  -19.4763    0.0000 N   0  0
   33.8487  -21.4441    0.0000 O   0  0
   36.1035  -20.1732    0.0000 C   0  0
   37.2037  -19.4763    0.0000 C   0  0
   38.3652  -20.1732    0.0000 S   0  0
   39.5724  -19.4600    0.0000 C   0  0
   40.7849  -20.1600    0.0000 C   0  0
   41.9973  -19.4600    0.0000 C   0  0
   43.2097  -20.1600    0.0000 C   0  0
   39.5654  -18.0601    0.0000 O   0  0
   43.2097  -21.5599    0.0000 C   0  0
   44.4222  -22.2599    0.0000 C   0  0
   45.6346  -21.5599    0.0000 C   0  0
   45.6346  -20.1600    0.0000 C   0  0
   44.4222  -19.4600    0.0000 C   0  0
   46.8511  -22.2622    0.0000 O   0  0
   46.8511  -19.4577    0.0000 O   0  0
   44.4222  -23.6597    0.0000 O   0  0
   43.2306  -24.3478    0.0000 C   0  0
   46.8511  -18.0577    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 49 53  2  0
 52 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 52 58  1  0
 56 59  1  0
 57 60  1  0
 55 61  1  0
 61 62  1  0
 60 63  1  0
M  END
> <Source_Id>
C00411

> <Synonyms>
Sinapoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapoyl-CoA

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)cc(OC)c1O

> <MMDid>
838

> <Molecular_Formula>
C32H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.173125

$$$$

  SciTegic01210910582D

 67 69  0  0  1  0            999 V2000
   -0.2759    1.9448    0.0000 N   0  0
   -0.5897    0.6414    0.0000 C   0  0  2  0  0  0
   -1.5897    1.9448    0.0000 C   0  0
   -0.2759    2.7034    0.0000 C   0  0
   -1.2069    1.0897    0.0000 O   0  0
   -0.8138   -0.0621    0.0000 C   0  0  1  0  0  0
   -1.5897    2.7034    0.0000 C   0  0
   -2.2448    1.5621    0.0000 N   0  0
   -0.9310    3.0828    0.0000 N   0  0
   -1.8207    0.6517    0.0000 C   0  0  1  0  0  0
   -1.5793   -0.0621    0.0000 C   0  0  1  0  0  0
   -0.3724   -0.6690    0.0000 O   0  0
   -2.2448    3.0793    0.0000 C   0  0
   -2.8966    1.9448    0.0000 C   0  0
   -2.5207    0.8724    0.0000 C   0  0
   -1.9655   -0.6000    0.0000 O   0  0
   -2.8966    2.7034    0.0000 N   0  0
   -2.2483    3.8276    0.0000 N   0  0
   -3.5483    0.3897    0.0000 O   0  0
   -2.7621   -0.5966    0.0000 P   0  0
   -4.7448    0.3759    0.0000 P   0  0
   -2.7793    0.1483    0.0000 O   0  0
   -3.4966   -0.6138    0.0000 O   0  0
   -2.7690   -1.3483    0.0000 O   0  0
   -4.7448   -1.2138    0.0000 O   0  0
   -4.7552    1.1069    0.0000 O   0  0
   -5.4966    0.3862    0.0000 O   0  0
   -4.7379   -2.7414    0.0000 P   0  0
   -3.9586   -2.7276    0.0000 O   0  0
   -4.7517   -3.6310    0.0000 O   0  0
   -5.4931   -2.7276    0.0000 O   0  0
   -3.3103   -2.3517    0.0000 C   0  0
   -2.6621   -2.7276    0.0000 C   0  0
   -2.0138   -2.3517    0.0000 C   0  0
   -2.6483   -3.4828    0.0000 C   0  0
   -2.6793   -1.9517    0.0000 C   0  0
   -1.3621   -2.7276    0.0000 C   0  0
   -2.0138   -1.6035    0.0000 O   0  0
   -0.7138   -2.3517    0.0000 N   0  0
   -1.3621   -3.4793    0.0000 O   0  0
   -0.0655   -2.7276    0.0000 C   0  0
    0.5862   -2.3517    0.0000 C   0  0
    1.2345   -2.7276    0.0000 C   0  0
    1.8828   -2.3517    0.0000 N   0  0
    1.2345   -3.4759    0.0000 O   0  0
    2.5345   -2.7276    0.0000 C   0  0
    3.1828   -2.3517    0.0000 C   0  0
    3.8345   -2.7276    0.0000 S   0  0
    4.4828   -2.3517    0.0000 C   0  0
    4.4828   -1.6035    0.0000 C   0  0
    5.1310   -2.7276    0.0000 O   0  0
    5.1310   -1.2276    0.0000 C   0  0
    5.1310   -0.4759    0.0000 C   0  0
    5.7828   -0.1034    0.0000 C   0  0
    5.7828    0.6483    0.0000 C   0  0
    6.4310    1.0241    0.0000 C   0  0
    6.4310    1.7724    0.0000 C   0  0
    5.7793    2.1483    0.0000 C   0  0
    5.7793    2.8966    0.0000 C   0  0
    5.1310    3.2724    0.0000 C   0  0
    4.4828    2.8966    0.0000 C   0  0
    3.8310    3.2724    0.0000 C   0  0
    3.8310    4.0241    0.0000 C   0  0
    3.1828    4.3966    0.0000 C   0  0
    2.5310    4.0241    0.0000 C   0  0
    1.8828    4.3966    0.0000 C   0  0
    1.2345    4.0241    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00412
HMDB01114

> <Synonyms>
Stearoyl-CoA
 Stearyl-CoA
 Stearyl coenzyme A
Stearoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stearoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
839

> <Molecular_Formula>
C39H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1033.37618

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
   17.6309  -21.3252    0.0000 C   0  0  1  0  0  0
   18.0352  -20.0882    0.0000 C   0  0  2  0  0  0
   16.3342  -21.3252    0.0000 C   0  0  2  0  0  0
   19.2902  -22.4138    0.0000 O   0  0
   19.5520  -18.7440    0.0000 O   0  0
   16.9767  -19.3329    0.0000 O   0  0
   15.9418  -20.0882    0.0000 C   0  0  1  0  0  0
   15.0437  -22.0450    0.0000 C   0  0
   16.3402  -22.5683    0.0000 O   0  0
   18.2196  -24.4656    0.0000 C   0  0  1  0  0  0
   19.5222  -17.1380    0.0000 C   0  0  2  0  0  0
   14.7106  -19.6837    0.0000 C   0  0
   13.9313  -21.3847    0.0000 O   0  0
   18.2196  -25.7741    0.0000 C   0  0  2  0  0  0
   17.0836  -23.8175    0.0000 O   0  0
   18.4040  -16.4779    0.0000 C   0  0  2  0  0  0
   20.6582  -16.4779    0.0000 C   0  0  1  0  0  0
   17.0836  -26.4344    0.0000 C   0  0  1  0  0  0
   15.9654  -24.4656    0.0000 C   0  0  2  0  0  0
   18.4040  -15.1695    0.0000 C   0  0  1  0  0  0
   16.5960  -17.2867    0.0000 N   0  0
   20.6582  -15.1695    0.0000 C   0  0  2  0  0  0
   21.7764  -17.1203    0.0000 O   0  0
   15.9654  -25.7741    0.0000 C   0  0  2  0  0  0
   17.0836  -27.7309    0.0000 O   0  0
   14.8474  -23.8175    0.0000 C   0  0
   19.5222  -14.5211    0.0000 C   0  0  2  0  0  0
   17.4986  -14.4456    0.0000 O   0  0
   15.4778  -16.6385    0.0000 C   0  0
   21.7764  -14.5152    0.0000 O   0  0
   14.8413  -26.4166    0.0000 O   0  0
   13.7231  -24.4656    0.0000 O   0  0
   19.5163  -13.2245    0.0000 N   0  0
   14.3537  -17.2808    0.0000 N   0  0
   15.4837  -15.3420    0.0000 N   0  0
   18.3981  -12.5822    0.0000 C   0  0
   18.3921  -11.2915    0.0000 N   0  0
   17.2799  -13.2304    0.0000 N   0  0
   19.4122  -26.4603    0.0000 N   0  0
   20.6070  -25.7680    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  0
 10  4  1  1
 11  5  1  6
  7 12  1  6
  8 13  2  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  0
 17 23  1  1
 18 24  1  0
 18 25  1  6
 19 26  1  6
 20 27  1  0
 20 28  1  6
 21 29  1  0
 22 30  1  6
 24 31  1  1
 26 32  1  0
 27 33  1  1
 29 34  1  0
 29 35  2  0
 33 36  1  0
 36 37  2  0
 36 38  1  0
  6  7  1  0
 19 24  1  0
 22 27  1  0
 14 39  1  1
 39 40  1  0
M  END
> <Source_Id>
C00413

> <Synonyms>
Streptomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptomycin

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O

> <MMDid>
840

> <Molecular_Formula>
C21H39N7O12

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.265673

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    0.0000    0.5897    0.0000 C   0  0
   -0.7138    0.1759    0.0000 C   0  0
    0.7138    0.1759    0.0000 C   0  0
    0.0034    1.4138    0.0000 O   0  0
   -0.7138   -0.6483    0.0000 C   0  0
    0.7138   -0.6483    0.0000 C   0  0
    0.0000   -1.0621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C00414
C02019
HMDB03315
CYCLOHEXANONE
DB02060

> <Synonyms>
Cyclohexanone
Cyclic ketone
Cyclohexanone
cyclohexanone
Cyclohexanone

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Cyclohexanone

> <Canonical_Smiles>
O=C1CCCCC1

> <MMDid>
841

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   11.2939  -20.0951    0.0000 C   0  0
   11.2939  -18.7455    0.0000 C   0  0
   12.3457  -20.8192    0.0000 N   0  0
   10.0555  -20.8079    0.0000 N   0  0
   12.4333  -18.0972    0.0000 N   0  0
   10.0906  -18.0447    0.0000 C   0  0
   13.5549  -20.0951    0.0000 C   0  0
    8.8872  -20.0776    0.0000 C   0  0
   13.5549  -18.7455    0.0000 C   0  0
    8.8812  -18.7163    0.0000 N   0  0
   10.1082  -16.7529    0.0000 O   0  0
    7.6077  -20.7962    0.0000 N   0  0
   14.6999  -18.1380    0.0000 C   0  0
   15.7864  -18.6989    0.0000 N   0  0
   17.1126  -18.1145    0.0000 C   0  0
   17.1010  -16.7534    0.0000 C   0  0
   18.3045  -18.7982    0.0000 C   0  0
   18.3279  -16.0348    0.0000 C   0  0
   19.5195  -18.0795    0.0000 C   0  0
   19.5079  -16.7007    0.0000 C   0  0
   20.7992  -15.9414    0.0000 C   0  0
   22.1427  -16.7476    0.0000 N   0  0
   20.7875  -14.6794    0.0000 O   0  0
   23.4222  -15.9414    0.0000 C   0  0  1  0  0  0
   24.7014  -16.6893    0.0000 C   0  0
   23.4162  -14.4052    0.0000 C   0  0
   25.8641  -15.8128    0.0000 C   0  0
   22.1544  -13.6982    0.0000 O   0  0
   24.6664  -13.6866    0.0000 O   0  0
   27.0910  -16.6599    0.0000 C   0  0
   28.4054  -16.0348    0.0000 O   0  0
   27.0850  -18.1317    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  END
> <Source_Id>
C00415
HMDB01056

> <Synonyms>
Dihydrofolate
 Dihydrofolic acid
 7,8-Dihydrofolate
 7,8-Dihydrofolic acid
 7,8-Dihydropteroylglutamate
Dihydrofolic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dihydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
842

> <Molecular_Formula>
C19H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.155333

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.5011  -16.1837    0.0000 C   0  0
   23.2152  -14.9453    0.0000 C   0  0
   21.0791  -16.1837    0.0000 C   0  0
   23.2152  -17.4157    0.0000 C   0  0
   24.6372  -14.9453    0.0000 C   0  0
   20.3647  -17.4157    0.0000 C   0  0
   22.8549  -18.7854    0.0000 O   0  0
   24.6372  -17.4090    0.0000 O   0  0
   25.3449  -16.2537    0.0000 O   0  0
   25.2815  -13.8533    0.0000 O   0  0
   18.9363  -17.4090    0.0000 O   0  0
   20.8562  -18.7570    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C00417
HMDB00072

> <Synonyms>
cis-Aconitate
 cis-Aconitic acid
cis-Aconitic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
cis-Aconitate

> <Canonical_Smiles>
OC(=O)C\C(=C\C(=O)O)\C(=O)O

> <MMDid>
843

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.01644

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   20.6367  -16.3298    0.0000 C   0  0
   21.5956  -15.3584    0.0000 C   0  0  2  0  0  0
   20.6305  -17.6898    0.0000 C   0  0
   22.5544  -16.3173    0.0000 C   0  0
   22.7644  -14.1834    0.0000 C   0  0
   20.4675  -14.0862    0.0000 O   0  0
   19.4461  -18.3666    0.0000 O   0  0
   21.8149  -18.3730    0.0000 O   0  0
   23.8704  -15.9664    0.0000 C   0  0
   24.8356  -16.9314    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C00418
LMFA01050352

> <Synonyms>
(R)-Mevalonate
 Mevalonic acid
 3,5-Dihydroxy-3-methylvaleric acid
LMFA01050352

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-Mevalonate

> <Canonical_Smiles>
C[C@@](O)(CCO)CC(=O)O

> <MMDid>
844

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   -0.6483   -0.3966    0.0000 C   0  0
   -0.6483    0.4414    0.0000 C   0  0
   -2.0310   -1.3552    0.0000 O   0  0
    0.0655   -0.8207    0.0000 C   0  0
    0.0655    0.8586    0.0000 O   0  0
   -1.3724    0.8586    0.0000 C   0  0
   -2.7448   -1.7724    0.0000 C   0  0
    0.7966   -0.3966    0.0000 C   0  0
    0.0655   -1.6517    0.0000 O   0  0
    0.7966    0.4414    0.0000 C   0  0
   -1.3724    1.6862    0.0000 O   0  0
   -3.4724   -1.3552    0.0000 O   0  0
   -2.7448   -2.6103    0.0000 C   0  0
    1.5138   -0.8103    0.0000 O   0  0
    1.5138    0.8621    0.0000 O   0  0
   -4.1931   -1.7724    0.0000 C   0  0
   -3.4724   -3.0345    0.0000 C   0  0
   -2.0310   -3.0207    0.0000 O   0  0
    2.9172    1.7241    0.0000 C   0  0
   -4.1931   -2.6103    0.0000 C   0  0
   -4.9103   -1.3552    0.0000 C   0  0
   -3.4793   -3.8655    0.0000 O   0  0
    2.9103    2.5586    0.0000 C   0  0
    3.6586    1.3172    0.0000 C   0  0
   -4.9103   -3.0207    0.0000 O   0  0
   -4.9103   -0.5276    0.0000 O   0  0
    3.6241    2.9931    0.0000 O   0  0
    2.2241    2.9172    0.0000 C   0  0
    4.3759    1.7517    0.0000 C   0  0
    3.6724    0.4897    0.0000 O   0  0
    4.3517    2.5897    0.0000 C   0  0
    2.2207    3.6483    0.0000 O   0  0
    5.1034    1.3517    0.0000 O   0  0
    5.0586    3.0207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 31 34  1  0
  8 10  1  0
 17 20  1  0
 29 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   4   5   6   8   9  10  11  14  15
M  SBL   1  2   2  18
M  SDI   1  4   -1.2172   -1.3103   -1.2172   -0.4000
M  SDI   1  4    2.3000    1.7690    2.3000    0.8483
M  END
> <Source_Id>
C00420
CPD-1790
MALTOTRIOSE
DB01697
DB03277
DB04248

> <Synonyms>
Polysaccharide
 Glycan
 Polyglycose
maltodextrin
maltotriose
Cellotriose
Amylotriose
Beta-1,4-Galactotrioside

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Polysaccharide

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
845

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   13.3700  -16.9400    0.0000 O   0  0
   14.5824  -16.2400    0.0000 C   0  0
   15.7949  -16.9400    0.0000 C   0  0
   17.0073  -16.2400    0.0000 C   0  0
   18.2197  -16.9400    0.0000 C   0  0
   14.5824  -14.8402    0.0000 O   0  0
   18.2197  -18.3399    0.0000 C   0  0
   19.4322  -19.0399    0.0000 C   0  0
   20.6446  -18.3399    0.0000 C   0  0
   20.6446  -16.9400    0.0000 C   0  0
   19.4322  -16.2400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  2  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
M  END
> <Source_Id>
C00423
C10438
HMDB00567

> <Synonyms>
trans-Cinnamate
 trans-Cinnamic acid
 (E)-Cinnamate
Cinnamic acid
 Benzeneacrylic acid
Cinnamic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-Cinnamate

> <Canonical_Smiles>
OC(=O)\C=C\c1ccccc1

> <MMDid>
846

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910582D

  5  4  0  0  1  0            999 V2000
   21.4977  -15.8200    0.0000 C   0  0  2  0  0  0
   22.7068  -15.1190    0.0000 C   0  0
   20.2823  -15.1190    0.0000 C   0  0
   21.4977  -17.4319    0.0000 O   0  0
   23.9156  -15.8200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
M  END
> <Source_Id>
C00424
M_lald_DASH_L_c
M_lald_DASH_L_m
DB03776

> <Synonyms>
(S)-Lactaldehyde
 L-Lactaldehyde
 L-2-Hydroxypropionaldehyde
L-Lactaldehyde
L-Lactaldehyde
Lactaldehyde

> <Source>
KEGG_Compound
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(S)-Lactaldehyde

> <Canonical_Smiles>
C[C@H](O)C=O

> <MMDid>
847

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   -2.1000    0.3621    0.0000 C   0  0  2  0  0  0
   -2.1034   -0.4379    0.0000 C   0  0  2  0  0  0
   -2.8621    0.6069    0.0000 C   0  0  2  0  0  0
   -1.2828    1.0862    0.0000 C   0  0
   -2.8552   -0.6897    0.0000 C   0  0  1  0  0  0
   -1.4103   -0.8345    0.0000 C   0  0
   -3.3276   -0.0448    0.0000 C   0  0
   -3.6552    0.6069    0.0000 O   0  0
   -0.5966    0.6828    0.0000 C   0  0
   -3.6483   -0.6862    0.0000 O   0  0
   -0.7207   -0.4379    0.0000 C   0  0
    0.1931    0.6828    0.0000 C   0  0
   -0.0310   -0.8345    0.0000 C   0  0  2  0  0  0
    0.8793    1.0862    0.0000 C   0  0
    0.6586   -0.4379    0.0000 C   0  0
   -0.0310   -1.6310    0.0000 O   0  0
    1.5655    0.6897    0.0000 C   0  0
    1.3483   -0.8345    0.0000 C   0  0
    2.2517    1.0897    0.0000 C   0  0
    2.0448   -0.4379    0.0000 C   0  0
    2.9379    0.6966    0.0000 C   0  0
    2.7276   -0.8345    0.0000 C   0  0
    3.6414    1.1138    0.0000 O   0  0
    2.9448   -0.1138    0.0000 O   0  0
    3.4241   -0.4379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
  8 10  1  0
M  END
> <Source_Id>
C00427
HMDB01381
LMFA03010010

> <Synonyms>
Prostaglandin H2
 (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13- dienoate
Prostaglandin H2
LMFA03010010

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin H2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
848

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.4917  -16.1292    0.0000 N   0  0
   22.7007  -15.4319    0.0000 C   0  0
   21.4917  -17.5362    0.0000 C   0  0
   23.9158  -16.1292    0.0000 C   0  0
   22.6942  -14.1142    0.0000 O   0  0
   22.7007  -18.2462    0.0000 N   0  0
   20.2829  -18.2269    0.0000 O   0  0
   23.9158  -17.5362    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  8  1  0
M  END
> <Source_Id>
C00429
C03919
HMDB00076
A-24-DIOXOTETRAHYDROPYRIMIDINE
DI-H-URACIL
DB01849

> <Synonyms>
5,6-Dihydrouracil
 2,4(1H,3H)-Pyrimidinedione, dihydro-
 Dihydrouracile
 Dihydrouracil
 5,6-Dihydro-2,4-dihydroxypyrimidine
 Hydrouracil
2,4-Dioxotetrahydropyrimidine
Dihydrouracil
a 2,4-dioxotetrahydropyrimidine
dihydrouracil
3,4-Dihydrouracil

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
5,6-Dihydrouracil

> <Canonical_Smiles>
O=C1CCNC(=O)N1

> <MMDid>
849

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.3069  -17.2575    0.0000 C   0  0
   22.0976  -16.5563    0.0000 C   0  0
   24.5225  -16.5563    0.0000 C   0  0
   20.8886  -17.2575    0.0000 C   0  0
   25.7318  -17.2575    0.0000 O   0  0
   24.5225  -15.1542    0.0000 O   0  0
   19.6728  -16.5563    0.0000 C   0  0
   18.4637  -17.2575    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C00431
HMDB03355
5-AMINOPENTANOATE
LMFA01100040

> <Synonyms>
5-Aminopentanoate
 5-Aminopentanoic acid
 5-Aminovaleric acid
5-Aminopentanoic acid
5-aminopentanoate
LMFA01100040

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Aminopentanoate

> <Canonical_Smiles>
NCCCCC(=O)O

> <MMDid>
850

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.7257  -16.5070    0.0000 C   0  0
   23.9354  -15.8055    0.0000 C   0  0
   21.5094  -15.8055    0.0000 C   0  0
   22.7257  -17.9034    0.0000 O   0  0
   25.1453  -16.5070    0.0000 O   0  0
   23.9354  -14.4027    0.0000 O   0  0
   20.2997  -16.5070    0.0000 C   0  0
   19.0899  -15.8055    0.0000 C   0  0
   19.0899  -14.4027    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source_Id>
C00433
CPD-654

> <Synonyms>
2,5-Dioxopentanoate
 2-Oxoglutarate semialdehyde
2,5-dioxopentanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5-Dioxopentanoate

> <Canonical_Smiles>
OC(=O)C(=O)CCC=O

> <MMDid>
851

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.3359  -16.4470    0.0000 C   0  0
   23.4857  -17.2632    0.0000 N   0  0
   21.2161  -17.0963    0.0000 C   0  0
   25.3025  -16.3815    0.0000 C   0  0
   20.0901  -16.4470    0.0000 C   0  0
   26.4224  -17.2409    0.0000 N   0  0
   25.3025  -15.0888    0.0000 O   0  0
   18.9704  -17.0963    0.0000 C   0  0
   17.8505  -16.4470    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C00436
CPD-597

> <Synonyms>
N-Carbamoylputrescine
N-carbamoylputrescine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Carbamoylputrescine

> <Canonical_Smiles>
NCCCCNC(=O)N

> <MMDid>
852

> <Molecular_Formula>
C5H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.105862

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   20.9363  -15.5589    0.0000 C   0  0  2  0  0  0
   20.9426  -17.1507    0.0000 N   0  0
   19.7392  -14.8648    0.0000 C   0  0
   22.1397  -14.8648    0.0000 C   0  0
   19.7392  -17.8446    0.0000 C   0  0
   19.7520  -13.3876    0.0000 O   0  0
   18.5421  -15.5652    0.0000 O   0  0
   23.3368  -15.5525    0.0000 C   0  0
   19.7455  -19.3726    0.0000 C   0  0
   18.5421  -17.1569    0.0000 O   0  0
   24.5337  -14.8585    0.0000 C   0  0
   25.7373  -15.5525    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C00437
HMDB03357

> <Synonyms>
N-Acetylornithine
 N2-Acetyl-L-ornithine
N-Acetylornithine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylornithine

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCN)C(=O)O

> <MMDid>
853

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   21.5044  -15.7982    0.0000 C   0  0  2  0  0  0
   22.7215  -16.4937    0.0000 C   0  0
   20.2236  -16.5637    0.0000 N   0  0
   21.5044  -14.3941    0.0000 C   0  0
   23.9323  -15.7982    0.0000 C   0  0
   20.2936  -17.8976    0.0000 C   0  0
   22.7215  -13.6286    0.0000 O   0  0
   20.2936  -13.6286    0.0000 O   0  0
   25.2129  -16.5001    0.0000 O   0  0
   23.9257  -14.6041    0.0000 O   0  0
   21.4344  -18.6631    0.0000 N   0  0
   19.0128  -18.6697    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C00438
HMDB00828

> <Synonyms>
N-Carbamoyl-L-aspartate
Ureidosuccinic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Carbamoyl-L-aspartate

> <Canonical_Smiles>
NC(=O)N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
854

> <Molecular_Formula>
C5H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.043323

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   21.2328  -15.4826    0.0000 C   0  0  2  0  0  0
   22.6031  -15.4762    0.0000 C   0  0
   20.6482  -16.9535    0.0000 N   0  0
   20.0951  -14.7221    0.0000 C   0  0
   23.2821  -14.2882    0.0000 C   0  0
   21.4969  -18.0282    0.0000 C   0  0
   20.0826  -13.2196    0.0000 O   0  0
   18.8694  -15.3254    0.0000 O   0  0
   24.6460  -14.2882    0.0000 C   0  0
   20.9876  -19.2981    0.0000 N   0  0
   25.4012  -15.5400    0.0000 O   0  0
   25.3250  -13.0939    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C00439

> <Synonyms>
N-Formimino-L-glutamate
 N-Formimidoyl-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Formimino-L-glutamate

> <Canonical_Smiles>
OC(=O)CC[C@H](NC=N)C(=O)O

> <MMDid>
855

> <Molecular_Formula>
C6H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.064058

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
    7.3356   -9.5929    0.0000 C   0  0
    7.3356  -10.9788    0.0000 C   0  0
    8.5427   -8.8968    0.0000 N   0  0
    6.1406   -8.9154    0.0000 N   0  0
    8.5490  -11.6810    0.0000 N   0  0
    6.1406  -11.6871    0.0000 C   0  0
    9.7658   -9.6669    0.0000 C   0  0
    4.9519   -9.5929    0.0000 C   0  0
    9.7315  -10.9172    0.0000 C   0  0
    8.5454  -13.0421    0.0000 C   0  0
    4.9519  -10.9788    0.0000 N   0  0
    6.1812  -13.0484    0.0000 O   0  0
    3.7692   -8.9154    0.0000 N   0  0
   10.9264  -11.5885    0.0000 C   0  0
   12.1091  -10.8802    0.0000 N   0  0
   13.4641  -10.8802    0.0000 C   0  0
   14.1725   -9.6448    0.0000 C   0  0
   14.1416  -12.1244    0.0000 C   0  0
   15.4783   -9.6669    0.0000 C   0  0
   15.4290  -12.1244    0.0000 C   0  0
   16.2297  -10.9049    0.0000 C   0  0
   17.5908  -10.8986    0.0000 C   0  0
   18.9768  -11.6255    0.0000 N   0  0
   17.5751   -9.6606    0.0000 O   0  0
   20.9479  -10.5907    0.0000 C   0  0  2  0  0  0
   22.1427  -11.2682    0.0000 C   0  0
   20.9416   -9.2171    0.0000 C   0  0
   23.3253  -10.5784    0.0000 C   0  0
   22.1303   -8.5273    0.0000 O   0  0
   19.7466   -8.5396    0.0000 O   0  0
   24.5141  -11.2559    0.0000 C   0  0
   24.5203  -12.6232    0.0000 O   0  0
   25.6967  -10.5600    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 23  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
  7  9  1  0
  8 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C00440
HMDB01396

> <Synonyms>
5-Methyltetrahydrofolate
5-Methyltetrahydrofolic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Methyltetrahydrofolate

> <Canonical_Smiles>
CN1C(CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)CNC3=C1C(=O)NC(=N3)N

> <MMDid>
856

> <Molecular_Formula>
C20H25N7O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.186633

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   -0.3241   -0.3759    0.0000 C   0  0  1  0  0  0
    0.3241   -0.7483    0.0000 C   0  0
   -0.3241    0.3759    0.0000 C   0  0
   -0.9759   -0.7483    0.0000 N   0  0
    0.9759   -0.3759    0.0000 C   0  0
    0.3276    0.7483    0.0000 O   0  0
   -0.9759    0.7483    0.0000 O   0  0
    0.9759    0.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
M  END
> <Source_Id>
C00441

> <Synonyms>
L-Aspartate 4-semialdehyde
 Aspartate beta-semialdehyde
 L-Aspartic 4-semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Aspartate 4-semialdehyde

> <Canonical_Smiles>
N[C@@H](CC=O)C(=O)O

> <MMDid>
857

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   -2.3448    1.3379    0.0000 N   0  3
   -3.0414    1.7414    0.0000 C   0  0
   -1.5103    1.7483    0.0000 C   0  0
   -2.3310    0.5448    0.0000 C   0  0
   -3.0414    2.5414    0.0000 C   0  0
   -3.7345    1.3379    0.0000 C   0  0
   -0.8448    1.3310    0.0000 C   0  0
   -1.5103    2.5069    0.0000 C   0  0
   -0.8483    0.5483    0.0000 N   0  0
   -2.3448    2.9483    0.0000 N   0  0
   -3.7345    2.9345    0.0000 N   0  0
   -4.4207    1.7414    0.0000 N   0  0
   -3.7379    0.5483    0.0000 O   0  0
   -0.2897   -0.0172    0.0000 C   0  0
   -4.4207    2.5379    0.0000 C   0  0
   -0.4966   -0.7759    0.0000 C   0  0
    0.4690    0.1862    0.0000 C   0  0
   -5.1000    2.9345    0.0000 N   0  0
    0.0586   -1.3414    0.0000 C   0  0
    1.0276   -0.3690    0.0000 C   0  0
    0.8241   -1.1310    0.0000 C   0  0
    1.3793   -1.6931    0.0000 C   0  0
    2.4035   -1.4517    0.0000 N   0  0
    1.0828   -2.5172    0.0000 O   0  0
    3.0759   -1.8586    0.0000 C   0  0  1  0  0  0
    3.7655   -1.4724    0.0000 C   0  0
    3.0621   -2.6483    0.0000 C   0  0
    4.4448   -1.8793    0.0000 C   0  0
    3.7414   -3.0552    0.0000 O   0  0
    2.3724   -3.0310    0.0000 O   0  0
    5.1379   -1.5000    0.0000 C   0  0
    5.8103   -1.9069    0.0000 O   0  0
    5.0897   -0.8069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  9 14  1  0
 11 15  2  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
  7  9  1  0
  8 10  1  0
 12 15  1  0
 20 21  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
C00445

> <Synonyms>
5,10-Methenyltetrahydrofolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-Methenyltetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(C(=O)N1)[N+]3=CN(CC3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
858

> <Molecular_Formula>
C20H22N7O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
456.163707

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.5082  -15.4748    0.0000 C   0  0  1  0  0  0
   21.2855  -14.7696    0.0000 O   0  0
   22.5082  -16.8788    0.0000 C   0  0  1  0  0  0
   23.7309  -14.7696    0.0000 O   0  0
   20.0626  -15.4748    0.0000 C   0  0  1  0  0  0
   21.2855  -17.5904    0.0000 C   0  0  2  0  0  0
   23.7309  -17.5904    0.0000 O   0  0
   25.1348  -14.7696    0.0000 P   0  0
   20.0626  -16.8788    0.0000 C   0  0  1  0  0  0
   18.8594  -14.7696    0.0000 C   0  0
   21.2855  -18.9941    0.0000 O   0  0
   26.5451  -14.7696    0.0000 O   0  0
   25.1348  -13.2257    0.0000 O   0  0
   25.1348  -16.1799    0.0000 O   0  0
   18.8594  -17.5904    0.0000 O   0  0
   17.7985  -15.5007    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  1
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C00446
HMDB00645
DB02317

> <Synonyms>
alpha-D-Galactose 1-phosphate
 alpha-D-Galactopyranose 1-phosphate
Galactose 1-phosphate
Alpha-D-Galactose-1-Phosphate

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
alpha-D-Galactose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
859

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   23.3663  -31.3461    0.0000 P   0  0
   24.6682  -31.3287    0.0000 O   0  0
   23.3723  -33.0099    0.0000 O   0  0
   23.3489  -29.9567    0.0000 O   0  0
   21.8310  -31.3227    0.0000 O   0  0
   25.7307  -30.6164    0.0000 C   0  0
   25.7307  -29.3438    0.0000 C   0  0
   25.7307  -28.0770    0.0000 C   0  0
   26.9975  -29.3438    0.0000 O   0  0
   25.7307  -26.8044    0.0000 C   0  0
   26.9975  -28.0770    0.0000 O   0  0
   25.7307  -25.5376    0.0000 C   0  0
   26.9975  -26.8044    0.0000 O   0  0
   25.7307  -24.2650    0.0000 C   0  0
   24.4581  -25.5376    0.0000 O   0  0
   25.7307  -21.8773    0.0000 C   0  0
   26.9975  -24.2650    0.0000 O   0  0
   26.8340  -21.2351    0.0000 O   0  0
   28.1008  -21.2411    0.0000 P   0  0
   29.5253  -21.1943    0.0000 O   0  0
   28.0541  -19.6414    0.0000 O   0  0
   28.0483  -22.8230    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
C00447
d-sedoheptulose-1,7-p_{2}

> <Synonyms>
D-Sedoheptulose 1,7-bisphosphate
 D-altro-Heptulose 1,7-biphosphate
D-sedoheptulose-1,7-bisphosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Sedoheptulose 1,7-bisphosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
860

> <Molecular_Formula>
C7H16O13P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.006619

$$$$

  SciTegic01210910582D

 19 18  0  0  1  0            999 V2000
    0.0483    1.7862    0.0000 C   0  0  2  0  0  0
    0.5759    1.2517    0.0000 C   0  0
   -1.3345    1.2379    0.0000 N   0  0
    0.2483    2.5103    0.0000 C   0  0
    0.3759    0.5310    0.0000 C   0  0
   -1.4069    0.4931    0.0000 C   0  0
   -0.2759    3.0448    0.0000 O   0  0
    0.9759    2.7000    0.0000 O   0  0
    0.9034   -0.0034    0.0000 C   0  0
   -0.8103    0.0621    0.0000 C   0  0
    1.6276    0.1828    0.0000 O   0  0
    0.7034   -0.7276    0.0000 O   0  0
   -1.0138   -0.6552    0.0000 C   0  0
   -0.4000   -1.0966    0.0000 C   0  0
   -0.4000   -1.8414    0.0000 C   0  0  1  0  0  0
    0.2034   -2.2793    0.0000 C   0  0
   -1.0241   -2.3069    0.0000 N   0  0
    0.1931   -3.0310    0.0000 O   0  0
    0.8138   -1.8621    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  1  0
 16 19  2  0
M  END
> <Source_Id>
C00449
HMDB00279

> <Synonyms>
N6-(L-1,3-Dicarboxypropyl)-L-lysine
 Saccharopine
 L-Saccharopine
 N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid
Saccharopine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N6-(L-1,3-Dicarboxypropyl)-L-lysine

> <Canonical_Smiles>
N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
861

> <Molecular_Formula>
C11H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.132138

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.1851  -16.1501    0.0000 C   0  0
   22.1851  -17.5575    0.0000 C   0  0
   20.9632  -15.4527    0.0000 N   0  0
   23.3880  -15.4527    0.0000 C   0  0
   20.9632  -18.2677    0.0000 C   0  0
   19.7604  -16.1501    0.0000 C   0  0
   24.5971  -16.1436    0.0000 O   0  0
   23.3815  -14.1280    0.0000 O   0  0
   19.7604  -17.5575    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C00450
CPD-7682
C00450
M_thp2c_x

> <Synonyms>
2,3,4,5-Tetrahydropyridine-2-carboxylate
 delta1-Piperideine-6-L-carboxylate
delta1-piperideine-6-carboxylate
2,3,4,5-Tetrahydropyridine-2-carboxylate
2,3,4,5-Tetrahydropyridine-2-carboxylate

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2,3,4,5-Tetrahydropyridine-2-carboxylate

> <Canonical_Smiles>
OC(=O)C1CCCC=N1

> <MMDid>
862

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   21.5335  -15.4797    0.0000 C   0  0  2  0  0  0
   22.7502  -14.7844    0.0000 C   0  0  2  0  0  0
   21.5335  -16.8830    0.0000 C   0  0
   20.3231  -14.7844    0.0000 C   0  0
   23.9605  -15.4797    0.0000 C   0  0
   22.7502  -13.3809    0.0000 O   0  0
   20.3231  -17.5848    0.0000 C   0  0
   19.1128  -15.4797    0.0000 O   0  0
   20.3231  -13.3809    0.0000 O   0  0
   23.9605  -17.0230    0.0000 O   0  0
   25.1008  -14.7779    0.0000 O   0  0
   19.1128  -16.8765    0.0000 O   0  0
   20.3295  -19.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  2  0
M  END
> <Source_Id>
C00451
HMDB01874

> <Synonyms>
(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate
 D-threo-Isocitric acid
D-threo-Isocitric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate

> <Canonical_Smiles>
O[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
863

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   23.0999  -18.1124    0.0000 C   0  0  2  0  0  0
   24.0334  -15.8959    0.0000 N   0  3
   21.9975  -17.3307    0.0000 O   0  0
   22.6801  -19.4016    0.0000 C   0  0  1  0  0  0
   25.2116  -15.2076    0.0000 C   0  0
   22.8609  -15.2076    0.0000 C   0  0
   20.9125  -18.1124    0.0000 C   0  0  1  0  0  0
   21.3151  -19.4016    0.0000 C   0  0  1  0  0  0
   23.4733  -20.4924    0.0000 O   0  0
   25.2116  -13.8367    0.0000 C   0  0
   22.8609  -13.8367    0.0000 C   0  0
   19.6292  -17.6866    0.0000 C   0  0
   20.5275  -20.4924    0.0000 O   0  0
   24.0334  -13.1600    0.0000 C   0  0
   26.3840  -13.1600    0.0000 C   0  0
   19.3609  -16.3684    0.0000 O   0  0
   27.5565  -13.8309    0.0000 N   0  0
   26.3783  -11.8827    0.0000 O   0  0
   18.0017  -16.3684    0.0000 P   0  0
   16.6484  -16.3684    0.0000 O   0  0
   17.9960  -17.7157    0.0000 O   0  0
   18.0017  -14.9451    0.0000 O   0  5
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
  7  8  1  0
 11 14  2  0
M  CHG  2   2   1  22  -1
M  END
> <Source_Id>
C00455
HMDB00229

> <Synonyms>
Nicotinamide D-ribonucleotide
 NMN
 Nicotinamide mononucleotide
 Nicotinamide ribonucleotide
 Nicotinamide nucleotide
 beta-Nicotinamide D-ribonucleotide
 beta-Nicotinamide ribonucleotide
 beta-Nicotinamide mononucleotide
Nicotinamide ribotide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinamide D-ribonucleotide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]2O

> <MMDid>
864

> <Molecular_Formula>
C11H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.056605

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    2.9552    0.3828    0.0000 N   0  0
    2.1655    0.1241    0.0000 C   0  0  2  0  0  0
    3.5759   -0.1690    0.0000 C   0  0
    3.1276    1.1931    0.0000 C   0  0
    1.5207    0.5966    0.0000 O   0  0
    1.9207   -0.6862    0.0000 C   0  0
    4.3655    0.0931    0.0000 N   0  0
    3.4103   -0.9759    0.0000 O   0  0
    3.9103    1.4552    0.0000 C   0  0
    0.8448    0.1034    0.0000 C   0  0  1  0  0  0
    1.0931   -0.6862    0.0000 C   0  0  1  0  0  0
    4.5345    0.9034    0.0000 C   0  0
    0.0552    0.3586    0.0000 C   0  0
    0.6034   -1.3483    0.0000 O   0  0
    5.3207    1.1621    0.0000 N   0  0
   -0.5552   -0.1966    0.0000 O   0  0
   -1.3793   -0.1966    0.0000 P   0  0
   -2.2034   -0.1966    0.0000 O   0  0
   -1.3828   -1.0207    0.0000 O   0  0
   -1.3828    0.6276    0.0000 O   0  0
   -3.0276   -0.1931    0.0000 P   0  0
   -3.8552   -0.1931    0.0000 O   0  0
   -3.0345   -1.0172    0.0000 O   0  0
   -3.0345    0.6310    0.0000 O   0  0
   -4.6793   -0.1897    0.0000 P   0  0
   -4.6828   -1.0138    0.0000 O   0  0
   -5.5035   -0.1828    0.0000 O   0  0
   -4.6828    0.6379    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  1
 11 14  1  6
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C00458
HMDB00998

> <Synonyms>
dCTP
 Deoxycytidine 5'-triphosphate
 Deoxycytidine triphosphate
 2'-Deoxycytidine 5'-triphosphate
dCTP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dCTP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2

> <MMDid>
865

> <Molecular_Formula>
C9H16N3O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.989603

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    2.0241    0.0448    0.0000 C   0  0  2  0  0  0
    2.8138    0.3034    0.0000 N   0  0
    1.3793    0.5172    0.0000 O   0  0
    1.7828   -0.7655    0.0000 C   0  0
    3.4379   -0.2483    0.0000 C   0  0
    2.9862    1.1138    0.0000 C   0  0
    0.7034    0.0241    0.0000 C   0  0  1  0  0  0
    0.9517   -0.7655    0.0000 C   0  0  1  0  0  0
    4.2276    0.0138    0.0000 N   0  0
    3.2724   -1.0552    0.0000 O   0  0
    3.7690    1.3759    0.0000 C   0  0
   -0.0828    0.2793    0.0000 C   0  0
    0.4621   -1.4276    0.0000 O   0  0
    4.3966    0.8241    0.0000 C   0  0
    3.9310    2.1862    0.0000 C   0  0
   -0.6966   -0.2724    0.0000 O   0  0
    5.1828    1.0828    0.0000 O   0  0
   -1.5207   -0.2724    0.0000 P   0  0
   -2.3448   -0.2724    0.0000 O   0  0
   -1.5241   -1.0966    0.0000 O   0  0
   -1.5241    0.5517    0.0000 O   0  0
   -3.1690   -0.2690    0.0000 P   0  0
   -3.9966   -0.2690    0.0000 O   0  0
   -3.1759   -1.0931    0.0000 O   0  0
   -3.1759    0.5552    0.0000 O   0  0
   -4.8207   -0.2655    0.0000 P   0  0
   -4.8241   -1.0897    0.0000 O   0  0
   -5.6448   -0.2621    0.0000 O   0  0
   -4.8241    0.5586    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C00459
HMDB01342

> <Synonyms>
dTTP
 Deoxythymidine triphosphate
 Deoxythymidine 5'-triphosphate
 TTP
Thymidine 5'-triphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dTTP

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
866

> <Molecular_Formula>
C10H17N2O14P3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.989269

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    2.9414    0.3931    0.0000 N   0  0
    2.1517    0.1345    0.0000 C   0  0  2  0  0  0
    3.5655   -0.1586    0.0000 C   0  0
    3.1172    1.2000    0.0000 C   0  0
    1.5069    0.6069    0.0000 O   0  0
    1.9103   -0.6759    0.0000 C   0  0
    4.3552    0.1000    0.0000 N   0  0
    3.4000   -0.9690    0.0000 O   0  0
    3.8966    1.4655    0.0000 C   0  0
    0.8310    0.1138    0.0000 C   0  0  1  0  0  0
    1.0793   -0.6759    0.0000 C   0  0  1  0  0  0
    4.5241    0.9138    0.0000 C   0  0
    0.0448    0.3690    0.0000 C   0  0
    0.5897   -1.3414    0.0000 O   0  0
    5.3103    1.1690    0.0000 O   0  0
   -0.5414   -0.2069    0.0000 O   0  0
   -1.3655   -0.2069    0.0000 P   0  0
   -2.1897   -0.2069    0.0000 O   0  0
   -1.3690   -1.0310    0.0000 O   0  0
   -1.3690    0.6172    0.0000 O   0  0
   -3.0172   -0.2034    0.0000 P   0  0
   -3.8414   -0.2034    0.0000 O   0  0
   -3.0207   -1.0276    0.0000 O   0  0
   -3.0207    0.6207    0.0000 O   0  0
   -4.6655   -0.2000    0.0000 P   0  0
   -4.6690   -1.0241    0.0000 O   0  0
   -5.4897   -0.1966    0.0000 O   0  0
   -4.6690    0.6241    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  1
 11 14  1  6
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C00460
HMDB01191

> <Synonyms>
dUTP
 2'-Deoxyuridine 5'-triphosphate
Deoxyuridine triphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dUTP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
867

> <Molecular_Formula>
C9H15N2O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.973619

$$$$

  SciTegic01210910582D

  9 10  0  0  0  0            999 V2000
   22.2710  -15.5050    0.0000 C   0  0
   22.2412  -16.8707    0.0000 C   0  0
   23.5536  -15.0298    0.0000 C   0  0
   21.0833  -14.7746    0.0000 C   0  0
   23.6294  -17.3339    0.0000 N   0  0
   21.0300  -17.5654    0.0000 C   0  0
   24.4146  -16.1641    0.0000 C   0  0
   19.8542  -15.4455    0.0000 C   0  0
   19.8245  -16.8469    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C00463
HMDB00738
INDOLE
DB04532

> <Synonyms>
Indole
 2,3-Benzopyrrole
Indole
indole
Indole

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Indole

> <Canonical_Smiles>
c1ccc2[nH]ccc2c1

> <MMDid>
868

> <Molecular_Formula>
C8H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.057849

$$$$

  SciTegic01210910582D

  9 10  0  0  0  0            999 V2000
   22.2565  -15.4728    0.0000 C   0  0
   22.2565  -16.8672    0.0000 C   0  0
   23.7308  -15.0400    0.0000 N   0  0
   21.0424  -14.7696    0.0000 C   0  0
   23.5849  -17.3060    0.0000 N   0  0
   21.0424  -17.5645    0.0000 N   0  0
   24.4083  -16.1700    0.0000 C   0  0
   19.8282  -15.4728    0.0000 N   0  0
   19.8222  -16.8672    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  5  7  2  0
  8  9  1  0
M  END
> <Source_Id>
C00465
C15587
HMDB01366
PURINE-RING

> <Synonyms>
Purine
Purine
Purine
purine-ring

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Purine

> <Canonical_Smiles>
c1ncc2[nH]cnc2n1

> <MMDid>
869

> <Molecular_Formula>
C5H4N4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.043596

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.7246  -16.5174    0.0000 C   0  0
   21.5154  -15.8226    0.0000 C   0  0
   23.9406  -15.8226    0.0000 C   0  0
   22.7246  -17.9897    0.0000 O   0  0
   20.2994  -16.5174    0.0000 C   0  0
   21.5154  -14.5603    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00466
HMDB03243
ACETOIN
DB02788
DB04364

> <Synonyms>
Acetoin
 2-Acetoin
 3-Hydroxybutan-2-one
 3-Hydroxy-2-butanone
 Dimethylketol
Acetoin
acetoin
S,3-Hydroxybutan-2-One
R,3-Hydroxybutan-2-One

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Acetoin

> <Canonical_Smiles>
CC(O)C(=O)C

> <MMDid>
870

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   24.0876  -17.2937    0.0000 C   0  0  1  0  0  0
   22.9083  -17.9877    0.0000 C   0  0  1  0  0  0
   24.0937  -15.9241    0.0000 C   0  0  2  0  0  0
   26.4583  -17.3060    0.0000 C   0  0
   21.7230  -17.3060    0.0000 C   0  0  1  0  0  0
   22.8837  -19.3390    0.0000 C   0  0
   22.8961  -15.2485    0.0000 C   0  0
   25.2853  -15.2425    0.0000 C   0  0
   24.0015  -14.4686    0.0000 C   0  0
   26.4643  -15.9363    0.0000 C   0  0
   20.5560  -17.9939    0.0000 C   0  0
   21.7106  -15.9426    0.0000 C   0  0
   21.7353  -20.0207    0.0000 C   0  0
   25.2853  -13.9732    0.0000 O   0  0
   20.5560  -19.3451    0.0000 C   0  0
   19.3829  -17.3244    0.0000 C   0  0
   19.3829  -20.0269    0.0000 C   0  0
   18.2282  -17.9939    0.0000 C   0  0
   18.2282  -19.3451    0.0000 C   0  0
   17.0675  -20.0084    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  2  0
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C00468
HMDB00145
LMST02010004
C00468
M_estrone_c
M_estrone_r
DB00655

> <Synonyms>
Estrone
 3-Hydroxy-1,3,5(10)-estratrien-17-one
Estrone
LMST02010004
Estrone
Estrone
Estrone
Estrone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Estrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
871

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   -0.4414   -0.4517    0.0000 C   0  0  2  0  0  0
   -0.4414    0.3655    0.0000 C   0  0  2  0  0  0
   -1.1621   -1.1000    0.0000 O   0  0
    0.2690   -0.8621    0.0000 C   0  0  1  0  0  0
    0.2690    0.7759    0.0000 O   0  0
   -1.1517    0.7759    0.0000 C   0  0
   -2.5448   -1.8414    0.0000 C   0  0
    0.9862   -0.4517    0.0000 C   0  0  2  0  0  0
    0.2690   -1.6793    0.0000 O   0  0
    0.9862    0.3655    0.0000 C   0  0
   -1.1483    1.6000    0.0000 O   0  0
   -1.8621    0.3655    0.0000 O   0  0
   -3.2621   -1.4276    0.0000 O   0  0
   -2.5448   -2.6552    0.0000 C   0  0  1  0  0  0
    1.6965   -0.8621    0.0000 O   0  0
    2.4517    1.4276    0.0000 O   0  0
   -3.9793   -1.8414    0.0000 C   0  0  1  0  0  0
   -3.2621   -3.0690    0.0000 C   0  0  2  0  0  0
   -1.8379   -3.0690    0.0000 O   0  0
    3.1517    1.8414    0.0000 C   0  0  1  0  0  0
   -3.9793   -2.6552    0.0000 C   0  0  1  0  0  0
   -4.6828   -1.4276    0.0000 C   0  0
   -3.2621   -3.8897    0.0000 O   0  0
    3.1517    2.6586    0.0000 C   0  0  2  0  0  0
    3.8655    1.4276    0.0000 C   0  0  1  0  0  0
   -4.6759   -3.0690    0.0000 O   0  0
   -4.6828   -0.6069    0.0000 O   0  0
   -5.3965   -1.8414    0.0000 O   0  0
    3.8655    3.0724    0.0000 O   0  0
    2.4448    3.0724    0.0000 C   0  0
    4.5793    1.8414    0.0000 C   0  0  2  0  0  0
    3.8655    0.6103    0.0000 O   0  0
    4.5793    2.6586    0.0000 C   0  0  1  0  0  0
    2.4483    3.8931    0.0000 O   0  0
    1.7345    2.6586    0.0000 O   0  0
    5.2897    1.4276    0.0000 O   0  0
    5.2897    3.0724    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  1  6
 10 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  6
 20 16  1  1
 17 21  1  0
 17 22  1  1
 18 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  1
 22 27  1  0
 22 28  2  0
 24 29  1  0
 24 30  1  1
 25 31  1  0
 25 32  1  1
 29 33  1  0
 30 34  1  0
 30 35  2  0
 31 36  1  6
 33 37  1  6
  8 10  1  0
 18 21  1  0
 31 33  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 12   1   2   3   4   5   6   8   9  10  11  12  15
M  SBL   1  2   6  15
M  SDI   1  4   -1.9897   -1.9103   -1.9897   -1.0000
M  SDI   1  4    1.5517    1.3690    1.5517    0.4483
M  END
> <Source_Id>
C00470

> <Synonyms>
Pectate
 Pectic acid
 alpha-D-Polygalacturonic acid
 Poly(1,4-alpha-D-galacturonate)
 Poly(1,4-alpha-D-galacturonate)(n)
 (1,4-alpha-D-Galacturonide)n
 (1,4-alpha-D-Galacturonosyl)n

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pectate

> <Canonical_Smiles>
O[C@H]1O[C@@H]([C@H](OC2O[C@@H]([C@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(=O)O)[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
872

> <Molecular_Formula>
C18H26O19

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.106835

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000   -0.7621    0.0000 C   0  0
   -0.6517   -0.3759    0.0000 C   0  0
    0.6552   -0.3759    0.0000 C   0  0
   -0.0034   -1.5103    0.0000 O   0  0
   -0.6517    0.3828    0.0000 C   0  0
    0.6552    0.3828    0.0000 C   0  0
    0.0000    0.7552    0.0000 C   0  0
   -0.0034    1.5069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  5  7  1  0
  7  8  2  0
  6  7  1  0
M  END
> <Source_Id>
C00472
HMDB03364
P-BENZOQUINONE
C00472

> <Synonyms>
p-Benzoquinone
 Quinone
 Chinone
 2,5-Cyclohexadiene-1,4-dione
Quinone
p-benzoquinone
Quinone

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
p-Benzoquinone

> <Canonical_Smiles>
O=C1C=CC(=O)C=C1

> <MMDid>
873

> <Molecular_Formula>
C6H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.02113

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   17.6556  -18.6914    0.0000 C   0  0
   17.6556  -20.1003    0.0000 C   0  0
   18.8757  -20.8047    0.0000 C   0  0
   20.0958  -20.1003    0.0000 C   0  0
   20.0958  -18.6914    0.0000 C   0  0
   18.8757  -17.9870    0.0000 C   0  0
   21.3159  -20.8047    0.0000 C   0  0
   22.5360  -18.6914    0.0000 C   0  0
   21.3159  -17.9870    0.0000 C   0  0
   23.7412  -17.9955    0.0000 C   0  0
   24.9370  -18.6859    0.0000 C   0  0
   20.0958  -17.2825    0.0000 C   0  0
   17.6556  -17.2825    0.0000 C   0  0
   26.1354  -17.9939    0.0000 C   0  0
   23.7413  -16.5784    0.0000 C   0  0
   27.3325  -18.6851    0.0000 C   0  0
   28.5301  -17.9935    0.0000 C   0  0
   29.7278  -18.6849    0.0000 C   0  0
   30.9252  -17.9933    0.0000 C   0  0
   32.1229  -18.6849    0.0000 O   0  0
   28.5302  -16.5783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
  6 12  1  0
  6 13  1  0
 11 14  1  0
 10 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
M  END
> <Source_Id>
C00473
HMDB00305
LMPR01090000
D00069
D06543

> <Synonyms>
Retinol
 all-trans-Retinol
 Vitamin A
 Vitamin A1
Vitamin A
LMPR01090000
Vitamin A oil (JP15)
 Chocola A (TN)
Vitamin A (USP)
 Retinol
 Vitamin A1
 Aquasol A (TN)

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Retinol

> <Canonical_Smiles>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
874

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.2517    0.0828    0.0000 C   0  0  2  0  0  0
    0.5379    0.3345    0.0000 N   0  0
   -0.9276    0.5931    0.0000 O   0  0
   -0.4966   -0.6828    0.0000 C   0  0  1  0  0  0
    1.1345   -0.2276    0.0000 C   0  0
    0.7241    1.1310    0.0000 C   0  0
   -1.5931    0.0966    0.0000 C   0  0  1  0  0  0
   -1.3345   -0.6828    0.0000 C   0  0  1  0  0  0
   -0.2448   -1.4862    0.0000 O   0  0
    1.9276    0.0069    0.0000 N   0  0
    0.9517   -1.0379    0.0000 O   0  0
    1.5138    1.3759    0.0000 C   0  0
   -2.3793    0.3483    0.0000 C   0  0
   -1.5897   -1.4897    0.0000 O   0  0
    2.1069    0.8069    0.0000 C   0  0
   -2.9897   -0.2069    0.0000 O   0  0
    2.9103    1.0414    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00475
HMDB00089

> <Synonyms>
Cytidine
Cytidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cytidine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
875

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.1483   -0.5793    0.0000 C   0  0  2  0  0  0
    0.5724   -0.1655    0.0000 C   0  0  1  0  0  0
   -0.8552   -0.1655    0.0000 C   0  0  1  0  0  0
   -0.1483   -1.4069    0.0000 O   0  0
    0.5724    0.6621    0.0000 C   0  0  3  0  0  0
    1.2897   -0.5793    0.0000 O   0  0
   -0.8552    0.6621    0.0000 C   0  0
   -1.5759   -0.5793    0.0000 O   0  0
   -0.1483    1.0759    0.0000 O   0  0
    1.2897    1.0759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  4
  7  9  1  0
M  END
> <Source_Id>
C00476

> <Synonyms>
D-Lyxose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Lyxose

> <Canonical_Smiles>
O[C@@H]1COC(O)[C@@H](O)[C@H]1O

> <MMDid>
876

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   20.9489  -17.6073    0.0000 C   0  0
   22.1395  -16.8496    0.0000 C   0  0  1  0  0  0
   19.7584  -16.9312    0.0000 C   0  0  1  0  0  0
   20.9252  -19.1859    0.0000 C   0  0
   22.1452  -15.5383    0.0000 C   0  0  1  0  0  0
   24.4678  -16.8907    0.0000 C   0  0
   22.1335  -18.2951    0.0000 O   0  0
   18.5794  -17.6189    0.0000 C   0  0  2  0  0  0
   19.7469  -15.5499    0.0000 C   0  0
   19.7700  -19.6588    0.0000 C   0  0
   23.3415  -14.8449    0.0000 C   0  0  2  0  0  0
   20.9432  -14.8564    0.0000 C   0  0
   22.1335  -14.1571    0.0000 C   0  0
   24.5320  -15.5499    0.0000 C   0  0
   18.5794  -18.9827    0.0000 C   0  0  2  0  0  0
   17.4005  -16.9485    0.0000 C   0  0
   18.5673  -16.2377    0.0000 C   0  0
   19.7463  -20.9245    0.0000 O   0  0
   23.3473  -13.5040    0.0000 C   0  0  1  0  0  0
   17.4005  -19.6647    0.0000 C   0  0
   16.2389  -17.6189    0.0000 C   0  0  1  0  0  0
   24.5146  -12.8337    0.0000 C   0  0  1  0  0  0
   22.1452  -12.5381    0.0000 C   0  0
   16.2389  -18.9827    0.0000 C   0  0  2  0  0  0
   15.0427  -16.9254    0.0000 O   0  0
   25.6821  -13.5156    0.0000 C   0  0
   24.5030  -11.4467    0.0000 O   0  0
   15.0368  -19.6647    0.0000 O   0  0
   26.8378  -12.8395    0.0000 C   0  0
   28.0052  -13.5215    0.0000 C   0  0
   29.1726  -12.8453    0.0000 C   0  0
   27.9994  -15.2105    0.0000 C   0  0
   29.1553  -14.1919    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  1  6
 24 28  1  1
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C00477

> <Synonyms>
Ecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ecdysone

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
877

> <Molecular_Formula>
C27H44O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.31379

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.6655   -0.0207    0.0000 C   0  0  1  0  0  0
   -0.0931    0.5586    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.8172    0.0000 O   0  0
   -1.4621    0.1931    0.0000 C   0  0
    0.7138    0.3379    0.0000 C   0  0  2  0  0  0
   -0.2931    1.3586    0.0000 O   0  0
    0.3379   -1.0345    0.0000 C   0  0
   -2.0517   -0.3897    0.0000 O   0  0
    0.9310   -0.4517    0.0000 C   0  0
    1.3000    0.9276    0.0000 O   0  0
    1.7276   -0.6621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  9 11  1  0
  7  9  2  0
M  END
> <Source_Id>
C00478

> <Synonyms>
Lichenin
 Lichenan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lichenin

> <Canonical_Smiles>
OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O

> <MMDid>
878

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3586    0.2069    0.0000 C   0  0
    0.3586   -0.2069    0.0000 C   0  0
   -1.0724   -0.2069    0.0000 C   0  0
    1.0724    0.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
M  END
> <Source_Id>
C00479
HMDB03366
CPD-665

> <Synonyms>
Propanal
 Propionaldehyde
Propanal
propanal

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Propanal

> <Canonical_Smiles>
CCC=O

> <MMDid>
879

> <Molecular_Formula>
C3H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.041865

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   21.1235  -17.1351    0.0000 C   0  0
   23.1603  -17.1351    0.0000 C   0  0
   21.1235  -15.9321    0.0000 C   0  0
   23.1603  -15.9321    0.0000 N   0  0
   22.1093  -15.1594    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  5  1  0
M  END
> <Source_Id>
C00481
PYRAZOLE
DB02757

> <Synonyms>
Pyrazole
 1,2-Diazole
pyrazole
Pyrazole

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pyrazole

> <Canonical_Smiles>
c1cn[nH]c1

> <MMDid>
880

> <Molecular_Formula>
C3H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.037448

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   25.3400  -18.4800    0.0000 C   0  0
   25.3400  -19.8800    0.0000 C   0  0
   26.5524  -20.5800    0.0000 C   0  0
   27.7649  -19.8800    0.0000 C   0  0
   27.7649  -18.4800    0.0000 C   0  0
   26.5524  -17.7800    0.0000 C   0  0
   28.9960  -17.7690    0.0000 O   0  0
   28.9960  -16.3690    0.0000 C   0  0
   28.9960  -20.5910    0.0000 O   0  0
   26.5524  -21.9798    0.0000 O   0  0
   25.3232  -22.6897    0.0000 C   0  0
   24.1276  -17.7800    0.0000 C   0  0
   22.9321  -18.4704    0.0000 C   0  0
   21.7447  -17.7849    0.0000 C   0  0
   20.5535  -18.4729    0.0000 O   0  0
   21.7445  -16.3802    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  3 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C00482

> <Synonyms>
Sinapate
 Sinapic acid
 3,5-Dimethoxy-4-hydroxycinnamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)cc(OC)c1O

> <MMDid>
881

> <Molecular_Formula>
C11H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.2241    0.2862    0.0000 C   0  0
   -0.2103   -0.5345    0.0000 C   0  0
    0.4862    0.7207    0.0000 C   0  0
   -0.9483    0.6862    0.0000 C   0  0
    0.5172   -0.9414    0.0000 C   0  0
    1.2172    0.3172    0.0000 C   0  0
   -1.6552    0.2586    0.0000 C   0  0
    1.2345   -0.5241    0.0000 C   0  0
   -2.3759    0.6586    0.0000 N   0  0
    1.9552   -0.9241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C00483
HMDB00306

> <Synonyms>
Tyramine
 2-(p-Hydroxyphenyl)ethylamine
Tyramine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tyramine

> <Canonical_Smiles>
NCCc1ccc(O)cc1

> <MMDid>
882

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
    6.5043   -7.9374    0.0000 C   0  0
    7.1767   -8.4236    0.0000 C   0  0
    5.7905   -8.3512    0.0000 C   0  0
    6.7526   -7.1443    0.0000 N   0  0
    7.8526   -7.9305    0.0000 C   0  0
    7.1802   -9.2477    0.0000 C   0  0
    5.0767   -7.9408    0.0000 C   0  0
    7.5940   -7.1305    0.0000 C   0  0
    8.6388   -8.1822    0.0000 C   0  0
    4.4078   -8.4270    0.0000 C   0  0
    4.8733   -7.1236    0.0000 N   0  0
    8.0078   -6.4098    0.0000 C   0  0
    3.7319   -7.9339    0.0000 C   0  0
    4.4078   -9.2512    0.0000 C   0  0
    3.9940   -7.1408    0.0000 C   0  0
    7.5871   -5.6891    0.0000 C   0  0
    2.9457   -8.1857    0.0000 C   0  0
    3.6974   -9.6650    0.0000 C   0  0
    3.5767   -6.4133    0.0000 C   0  0
    7.8388   -4.8995    0.0000 C   0  0
    6.7526   -5.6891    0.0000 N   0  0
    3.6974  -10.4891    0.0000 C   0  0
    3.9974   -5.6960    0.0000 C   0  0
    7.1664   -4.4201    0.0000 C   0  0
    8.6216   -4.6408    0.0000 C   0  0
    6.5078   -4.8995    0.0000 C   0  0
    2.9836  -10.9029    0.0000 O   0  0
    4.4112  -10.8995    0.0000 O   0  0
    3.7457   -4.9064    0.0000 C   0  0
    4.8284   -5.6960    0.0000 N   0  0
    7.1664   -3.5926    0.0000 C   0  0
    9.2388   -5.1926    0.0000 C   0  0
    6.0319   -4.2926    0.0000 O   0  0
    4.4147   -4.4236    0.0000 C   0  0
    2.9664   -4.6443    0.0000 C   0  0
    5.0802   -4.9064    0.0000 C   0  0
    4.4181   -3.5960    0.0000 C   0  0
    5.5353   -4.2650    0.0000 O   0  0
    5.1353   -3.1891    0.0000 C   0  0
    7.8964   -9.6571    0.0000 C   0  0
    7.8999  -10.4821    0.0000 C   0  0
    8.6161  -10.8916    0.0000 O   0  0
    7.1872  -10.8977    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  1  0
 25 32  2  0
 26 33  2  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  2  0
  5  8  2  0
 13 15  2  0
 24 26  1  0
 34 36  1  0
  6 40  1  0
  1  2  2  0
 40 41  1  0
  1  3  1  0
 41 42  2  0
  1  4  1  0
 41 43  1  0
M  END
> <Source_Id>
C00486
HMDB00054

> <Synonyms>
Bilirubin
Bilirubin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bilirubin

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)\NC1=O

> <MMDid>
883

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   17.1724   -8.4700    0.0000 O   0  0
   18.3849   -9.1700    0.0000 C   0  0
   19.5973   -8.4700    0.0000 C   0  0
   20.8097   -9.1700    0.0000 C   0  0  3  0  0  0
   22.0222   -8.4700    0.0000 C   0  0
   18.3849  -10.5698    0.0000 O   0  0
   20.8097  -10.5699    0.0000 O   0  0
   23.2553   -9.1822    0.0000 N   0  3
   24.6015   -8.3460    0.0000 C   0  0
   23.2550  -10.5699    0.0000 C   0  0
   24.4509   -9.8727    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  4  7  1  4
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C00487
DB02648

> <Synonyms>
Carnitine
 gamma-Trimethyl-hydroxybutyrobetaine
 3-Hydroxy-4-trimethylammoniobutanoate
(3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carnitine

> <Canonical_Smiles>
C[N+](C)(C)CC(O)CC(=O)O

> <MMDid>
884

> <Molecular_Formula>
C7H16NO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
162.113568

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.1200  -15.8397    0.0000 C   0  0
   23.3312  -16.5419    0.0000 N   0  0
   20.9088  -16.5419    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
M  END
> <Source_Id>
C00488
HMDB01536
FORMAMIDE

> <Synonyms>
Formamide
 Methanamide
Formamide
formamide

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Formamide

> <Canonical_Smiles>
NC=O

> <MMDid>
885

> <Molecular_Formula>
CH3NO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
45.021464

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.6956  -15.8200    0.0000 C   0  0
   20.9110  -15.1190    0.0000 C   0  0
   19.6956  -17.4319    0.0000 O   0  0
   18.4866  -15.1190    0.0000 O   0  0
   22.1200  -15.8200    0.0000 C   0  0
   23.3290  -15.1190    0.0000 C   0  0
   24.5444  -15.8200    0.0000 C   0  0
   24.5444  -17.4319    0.0000 O   0  0
   25.7534  -15.1190    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C00489
HMDB00661
GLUTARATE
LMFA01170046
DB03553

> <Synonyms>
Glutarate
 Glutaric acid
 Pentanedioic acid
 1,3-Propanedicarboxylic acid
Glutaric acid
glutarate
LMFA01170046
Glutaric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Glutarate

> <Canonical_Smiles>
OC(=O)CCCC(=O)O

> <MMDid>
886

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   21.5303  -15.4829    0.0000 C   0  0
   21.5303  -16.8861    0.0000 C   0  0
   22.7403  -14.7877    0.0000 C   0  0
   20.3135  -14.7877    0.0000 C   0  0
   22.7403  -17.5878    0.0000 C   0  0
   23.9505  -15.4892    0.0000 O   0  0
   22.7340  -13.4544    0.0000 O   0  0
   22.7340  -19.1247    0.0000 O   0  0
   23.9505  -16.8797    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00490
HMDB02092
ITACONATE

> <Synonyms>
Itaconate
 Itaconic acid
 Methylenesuccinic acid
Itaconic acid
itaconate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Itaconate

> <Canonical_Smiles>
OC(=O)CC(=C)C(=O)O

> <MMDid>
887

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   25.0113  -15.1902    0.0000 C   0  0  1  0  0  0
   23.7988  -15.8898    0.0000 C   0  0
   26.2238  -15.8898    0.0000 C   0  0
   25.0113  -13.7911    0.0000 N   0  0
   22.5862  -15.1902    0.0000 S   0  0
   27.4364  -15.1902    0.0000 O   0  0
   26.2238  -17.2889    0.0000 O   0  0
   21.3795  -15.8898    0.0000 S   0  0
   20.1612  -15.1902    0.0000 C   0  0
   18.9487  -15.8898    0.0000 C   0  0  1  0  0  0
   17.7362  -15.1902    0.0000 C   0  0
   18.9487  -17.2889    0.0000 N   0  0
   16.5179  -15.8898    0.0000 O   0  0
   17.7362  -13.7911    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C00491
HMDB00192
C00491
M_Lcystin_c
M_Lcystin_e
DB00138

> <Synonyms>
L-Cystine
 L-Dicysteine
 L-alpha-Diamino-beta-dithiolactic acid
L-Cystine
L-Cystine
L-Cystine
L-Cystine
L-Cystine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Cystine

> <Canonical_Smiles>
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
888

> <Molecular_Formula>
C6H12N2O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.02385

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.4793    1.3172    0.0000 C   0  0  2  0  0  0
    1.8966    0.7310    0.0000 O   0  0
    3.1483    1.8035    0.0000 O   0  0
    2.7345    0.5310    0.0000 C   0  0  2  0  0  0
    1.6931    1.5690    0.0000 C   0  0
    1.1759    0.3138    0.0000 C   0  0  1  0  0  0
    3.8172    1.3172    0.0000 C   0  0  1  0  0  0
    3.5621    0.5310    0.0000 C   0  0  1  0  0  0
    2.2517   -0.1379    0.0000 O   0  0
    1.0828    1.0172    0.0000 O   0  0
    0.4552    0.7241    0.0000 O   0  0
    1.1759   -0.5138    0.0000 C   0  0  1  0  0  0
    4.6034    1.5690    0.0000 C   0  0
    4.0448   -0.1379    0.0000 O   0  0
   -0.2621    0.3138    0.0000 C   0  0  2  0  0  0
    0.4552   -0.9310    0.0000 C   0  0  2  0  0  0
    1.8966   -0.9310    0.0000 O   0  0
    5.2138    1.0172    0.0000 O   0  0
   -0.9793    0.7276    0.0000 C   0  0
   -0.2621   -0.5138    0.0000 C   0  0  2  0  0  0
    0.4552   -1.7586    0.0000 O   0  0
   -1.6965    0.3103    0.0000 O   0  0
   -0.9793   -0.9276    0.0000 O   0  0
   -2.4138   -0.1069    0.0000 C   0  0  1  0  0  0
   -3.1379    0.3034    0.0000 O   0  0
   -2.4138   -0.9345    0.0000 C   0  0  1  0  0  0
   -3.8552   -0.1069    0.0000 C   0  0  1  0  0  0
   -3.1379   -1.3517    0.0000 C   0  0  2  0  0  0
   -1.6965   -1.3517    0.0000 O   0  0
   -3.8552   -0.9345    0.0000 C   0  0  1  0  0  0
   -4.5586    0.3034    0.0000 C   0  0
   -3.1379   -2.1793    0.0000 O   0  0
   -4.5586   -1.3517    0.0000 O   0  0
   -5.1966   -0.2310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  1
 31 34  1  0
  7  8  1  0
 16 20  1  0
 28 30  1  0
M  END
> <Source_Id>
C00492
C00492

> <Synonyms>
Raffinose
 Melitose
 Melitriose
 Gossypose
 6G-alpha-D-galactosylsucrose
Raffinose

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Raffinose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
889

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   22.1200  -15.1127    0.0000 C   0  0
   23.3375  -15.8112    0.0000 C   0  0
   20.9090  -15.8112    0.0000 C   0  0
   22.1137  -13.7223    0.0000 C   0  0
   23.3375  -17.2208    0.0000 C   0  0  2  0  0  0
   20.9090  -17.2208    0.0000 C   0  0  2  0  0  0
   23.3182  -13.0238    0.0000 O   0  0
   20.9025  -13.0301    0.0000 O   0  0
   22.1200  -17.9322    0.0000 C   0  0  1  0  0  0
   24.5485  -17.9128    0.0000 O   0  0
   19.6978  -17.9128    0.0000 O   0  0
   22.1137  -19.3290    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  1  6
  9 12  1  6
  6  9  1  0
M  END
> <Source_Id>
C00493
HMDB03070

> <Synonyms>
Shikimate
 Shikimic acid
 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
Shikimic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Shikimate

> <Canonical_Smiles>
O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
890

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   24.5412  -19.3648    0.0000 C   0  0  1  0  0  0
   25.7992  -20.0637    0.0000 C   0  0  1  0  0  0
   24.5412  -17.9670    0.0000 C   0  0  2  0  0  0
   23.3530  -20.0637    0.0000 O   0  0
   26.9874  -19.3648    0.0000 C   0  0
   25.7293  -21.4615    0.0000 N   0  0
   25.7992  -17.2681    0.0000 C   0  0  1  0  0  0
   23.3530  -17.2681    0.0000 O   0  0
   22.1649  -20.7626    0.0000 C   0  0  2  0  0  0
   26.9874  -17.9670    0.0000 C   0  0  1  0  0  0
   25.7992  -15.8702    0.0000 O   0  0
   22.1649  -22.1604    0.0000 C   0  0  1  0  0  0
   20.9069  -20.0637    0.0000 O   0  0
   28.3153  -17.6175    0.0000 N   0  0
   27.0572  -15.1713    0.0000 C   0  0  1  0  0  0
   20.9069  -22.8593    0.0000 C   0  0  2  0  0  0
   23.3530  -22.8593    0.0000 O   0  0
   19.7187  -20.7626    0.0000 C   0  0
   28.2454  -15.8702    0.0000 O   0  0
   27.0572  -13.7735    0.0000 C   0  0  1  0  0  0
   19.7187  -22.1604    0.0000 C   0  0  1  0  0  0
   20.9767  -24.2571    0.0000 N   0  0
   29.4335  -15.1713    0.0000 C   0  0
   28.2454  -13.0746    0.0000 C   0  0
   25.7992  -13.0746    0.0000 N   0  0
   19.9284  -25.2356    0.0000 C   0  0
   29.4335  -13.7735    0.0000 C   0  0
   30.6916  -15.8702    0.0000 C   0  0
   30.6916  -17.2681    0.0000 N   0  0
   18.5071  -22.8535    0.0000 C   0  0
   18.5063  -21.4604    0.0000 O   0  0
 18 21  1  0
 24 27  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  6
  5 10  1  0
  7 11  1  6
  9 12  1  0
  9 13  1  0
 10 14  1  1
 15 11  1  6
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  1
 19 23  1  0
 20 24  1  0
 20 25  1  6
 22 26  1  0
 23 27  2  0
 23 28  1  0
 28 29  1  0
  7 10  1  0
 21 30  1  6
 21 31  1  1
M  END
> <Source_Id>
C00494

> <Synonyms>
Sisomicin
 Antibiotic 6640
 Dehydrogentamicin Cla
 Rickamicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sisomicin

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O)OC[C@]1(C)O

> <MMDid>
891

> <Molecular_Formula>
C19H37N5O7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.2693

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   20.7152  -16.2144    0.0000 C   0  0
   20.0164  -15.0226    0.0000 C   0  0
   19.9971  -17.4045    0.0000 C   0  0
   22.1443  -16.2161    0.0000 C   0  0
   18.5627  -15.0244    0.0000 C   0  0
   20.5157  -13.9149    0.0000 C   0  0
   18.5646  -17.4045    0.0000 C   0  0
   20.7064  -18.5750    0.0000 O   0  0
   23.5594  -16.2144    0.0000 C   0  0
   22.1025  -17.5762    0.0000 O   0  0
   17.8378  -16.2161    0.0000 C   0  0
   21.8154  -13.9166    0.0000 O   0  0
   19.8064  -12.8842    0.0000 O   0  0
   19.8571  -19.7545    0.0000 C   0  0
   24.2756  -17.4009    0.0000 C   0  0
   24.2756  -15.0244    0.0000 C   0  0
   16.4281  -16.2266    0.0000 O   0  0
   25.7274  -17.4009    0.0000 C   0  0
   23.5594  -18.5662    0.0000 O   0  0
   25.7274  -15.0244    0.0000 C   0  0
   23.6294  -14.2649    0.0000 O   0  0
   26.4403  -16.2161    0.0000 C   0  0
   27.6699  -16.2161    0.0000 C   0  0
   22.6803  -12.5969    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  2  0
 22 23  1  0
  7 11  2  0
 20 22  1  0
 12 24  1  0
M  END
> <Source_Id>
C00495
SULOCHRIN

> <Synonyms>
Sulochrin
sulochrin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sulochrin

> <Canonical_Smiles>
COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O

> <MMDid>
892

> <Molecular_Formula>
C17H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.089605

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   25.0913  -18.6183    0.0000 C   0  0  2  0  0  0
   26.2922  -19.3110    0.0000 C   0  0
   23.8970  -19.3110    0.0000 C   0  0
   27.4865  -18.6183    0.0000 C   0  0
   22.7026  -18.6121    0.0000 O   0  0
   23.9032  -20.8279    0.0000 O   0  0
   28.6809  -19.3110    0.0000 O   0  0
   27.4802  -17.2335    0.0000 O   0  0
   25.0895  -17.2203    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  1  9  1  6
M  END
> <Source_Id>
C00497

> <Synonyms>
(R)-Malate
 D-Malate
 D-Malic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Malate

> <Canonical_Smiles>
O[C@H](CC(=O)O)C(=O)O

> <MMDid>
893

> <Molecular_Formula>
C4H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.021525

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   30.2991  -15.1147    0.0000 N   0  0
   28.9983  -14.6854    0.0000 C   0  0
   29.4277  -17.4131    0.0000 C   0  0  2  0  0  0
   31.1009  -13.9971    0.0000 C   0  0
   28.9983  -13.3152    0.0000 C   0  0
   27.7924  -15.3737    0.0000 N   0  0
   28.2912  -16.5922    0.0000 O   0  0
   29.0109  -18.7011    0.0000 C   0  0  1  0  0  0
   30.3053  -12.9048    0.0000 N   0  0
   27.8050  -12.6080    0.0000 C   0  0
   26.5927  -14.5654    0.0000 C   0  0
   27.1799  -17.3940    0.0000 C   0  0  1  0  0  0
   27.6157  -18.7011    0.0000 C   0  0  1  0  0  0
   29.8256  -19.8061    0.0000 O   0  0
   26.5991  -13.2963    0.0000 N   0  0
   27.8114  -11.2379    0.0000 N   0  0
   25.8729  -16.9899    0.0000 C   0  0
   26.8263  -19.8185    0.0000 O   0  0
   24.5029  -16.9899    0.0000 O   0  0
   23.1263  -16.9899    0.0000 P   0  0
   21.7563  -16.9899    0.0000 O   0  0
   23.1263  -18.4301    0.0000 O   0  0
   23.1263  -15.5435    0.0000 O   0  0
   20.3797  -16.9899    0.0000 P   0  0
   19.0033  -16.9899    0.0000 O   0  0
   20.3797  -18.4301    0.0000 O   0  0
   20.3797  -15.5435    0.0000 O   0  0
   17.8100  -17.6782    0.0000 C   0  0  1  0  0  0
   16.6103  -16.9899    0.0000 O   0  0
   17.8100  -19.0484    0.0000 C   0  0  1  0  0  0
   15.4232  -17.6782    0.0000 C   0  0  1  0  0  0
   16.6103  -19.7365    0.0000 C   0  0  2  0  0  0
   19.0033  -19.7365    0.0000 O   0  0
   15.4232  -19.0484    0.0000 C   0  0  2  0  0  0
   14.2426  -16.9899    0.0000 C   0  0
   16.6103  -21.1067    0.0000 O   0  0
   14.2426  -19.7365    0.0000 O   0  0
   13.1945  -17.8802    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 25  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 31 35  1  1
 32 36  1  1
 34 37  1  6
 35 38  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 34  1  0
M  END
> <Source_Id>
C00498
HMDB06557

> <Synonyms>
ADP-glucose
 Adenosine diphosphoglucose
ADP-glucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
ADP-glucose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
894

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   26.9671  -25.7731    0.0000 C   0  0
   25.3903  -26.4757    0.0000 N   0  0
   28.4732  -26.4757    0.0000 N   0  0
   26.9671  -24.3548    0.0000 C   0  0
   24.3728  -25.7731    0.0000 C   0  0
   29.5614  -25.7731    0.0000 C   0  0
   28.1903  -23.6455    0.0000 O   0  0
   25.7439  -23.6455    0.0000 O   0  0
   23.1496  -26.4757    0.0000 N   0  0
   24.3728  -24.5669    0.0000 O   0  0
   30.7846  -26.4757    0.0000 N   0  0
   29.5614  -24.5669    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C00499
HMDB01209
ALLANTOATE

> <Synonyms>
Allantoate
 Allantoic acid
Allantoic acid
allantoate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Allantoate

> <Canonical_Smiles>
NC(=O)NC(NC(=O)N)C(=O)O

> <MMDid>
895

> <Molecular_Formula>
C4H8N4O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.054556

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
    7.4626   -6.8540    0.0000 C   0  0
    8.1350   -7.3402    0.0000 C   0  0
    6.7488   -7.2678    0.0000 C   0  0
    7.7109   -6.0609    0.0000 N   0  0
    8.8109   -6.8471    0.0000 C   0  0
    8.1385   -8.1643    0.0000 C   0  0
    6.0350   -6.8574    0.0000 C   0  0
    8.5523   -6.0471    0.0000 C   0  0
    9.5971   -7.0988    0.0000 C   0  0
    5.3661   -7.3436    0.0000 C   0  0
    5.8316   -6.0402    0.0000 N   0  0
    8.9661   -5.3264    0.0000 C   0  0
    4.6902   -6.8505    0.0000 C   0  0
    5.3661   -8.1678    0.0000 C   0  0
    4.9523   -6.0574    0.0000 C   0  0
    8.5454   -4.6057    0.0000 C   0  0
    3.9040   -7.1023    0.0000 C   0  0
    4.6557   -8.5816    0.0000 C   0  0
    4.5350   -5.3299    0.0000 C   0  0
    8.7971   -3.8161    0.0000 C   0  0
    7.7109   -4.6057    0.0000 N   0  0
    4.6557   -9.4057    0.0000 C   0  0
    4.9557   -4.6126    0.0000 C   0  0
    8.1247   -3.3367    0.0000 C   0  0
    9.5799   -3.5574    0.0000 C   0  0
    7.4661   -3.8161    0.0000 C   0  0
    3.9419   -9.8195    0.0000 O   0  0
    5.3695   -9.8161    0.0000 O   0  0
    4.7040   -3.8230    0.0000 C   0  0
    5.7867   -4.6126    0.0000 N   0  0
    8.1247   -2.5092    0.0000 C   0  0
   10.1971   -4.1092    0.0000 C   0  0
    6.9902   -3.2092    0.0000 O   0  0
    5.3730   -3.3402    0.0000 C   0  0
    3.9247   -3.5609    0.0000 C   0  0
    6.0385   -3.8230    0.0000 C   0  0
    5.3764   -2.5126    0.0000 C   0  0
    6.4936   -3.1816    0.0000 O   0  0
    6.0936   -2.1057    0.0000 C   0  0
    8.8548   -8.5738    0.0000 C   0  0
    8.8583   -9.3988    0.0000 C   0  0
    9.5745   -9.8082    0.0000 O   0  0
    8.1455   -9.8143    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  1  0
 25 32  2  0
 26 33  2  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  2  0
  5  8  2  0
 13 15  1  0
 24 26  1  0
 34 36  1  0
  6 40  1  0
  1  2  2  0
 40 41  1  0
  1  3  1  0
 41 42  2  0
  1  4  1  0
 41 43  1  0
M  END
> <Source_Id>
C00500

> <Synonyms>
Biliverdin
 Biliverdin IXalpha

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Biliverdin

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(\C=C\3/N=C(\C=C\4/NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C)\NC1=O

> <MMDid>
896

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.247836

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   29.1927  -17.5529    0.0000 C   0  0  2  0  0  0
   30.0613  -15.2615    0.0000 N   0  0
   28.0596  -16.7345    0.0000 O   0  0
   28.7772  -18.8369    0.0000 C   0  0  1  0  0  0
   28.8654  -14.5629    0.0000 C   0  0
   31.2636  -14.5881    0.0000 C   0  0
   26.9579  -17.5339    0.0000 C   0  0  1  0  0  0
   27.3924  -18.8369    0.0000 C   0  0  1  0  0  0
   29.5892  -19.9386    0.0000 O   0  0
   28.8716  -13.1905    0.0000 N   0  0
   27.6755  -15.2427    0.0000 O   0  0
   31.2636  -13.1969    0.0000 C   0  0
   25.6487  -17.1312    0.0000 C   0  0
   26.6054  -19.9512    0.0000 O   0  0
   30.0677  -12.4981    0.0000 C   0  0
   24.2827  -17.1312    0.0000 O   0  0
   30.0677  -11.1320    0.0000 N   0  0
   22.9104  -17.1312    0.0000 P   0  0
   21.5444  -17.1312    0.0000 O   0  0
   22.9104  -18.5670    0.0000 O   0  0
   22.9104  -15.6888    0.0000 O   0  0
   20.1658  -17.1312    0.0000 P   0  0
   18.7999  -17.1248    0.0000 O   0  0
   20.1596  -18.5670    0.0000 O   0  0
   20.1658  -15.6888    0.0000 O   0  0
   17.6101  -17.8046    0.0000 C   0  0  1  0  0  0
   16.4142  -17.1248    0.0000 O   0  0
   17.6101  -19.1707    0.0000 C   0  0  1  0  0  0
   15.2307  -17.8110    0.0000 C   0  0  1  0  0  0
   16.4142  -19.8631    0.0000 C   0  0  2  0  0  0
   18.7999  -19.8631    0.0000 O   0  0
   15.2307  -19.1769    0.0000 C   0  0  2  0  0  0
   14.0598  -17.1248    0.0000 C   0  0
   16.4142  -21.2291    0.0000 O   0  0
   14.0598  -19.8631    0.0000 O   0  0
   13.0085  -18.0062    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C00501

> <Synonyms>
CDP-glucose
 CDP-D-Glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-glucose

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O

> <MMDid>
897

> <Molecular_Formula>
C15H25N3O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.071011

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   22.2439  -16.1979    0.0000 C   0  0
   22.2362  -17.6533    0.0000 C   0  0
   22.2478  -14.7385    0.0000 C   0  0
   23.2880  -16.1901    0.0000 O   0  0
   22.2322  -19.1125    0.0000 C   0  0
   20.8197  -17.6455    0.0000 O   0  0
   22.2517  -13.2793    0.0000 C   0  0
   20.7963  -14.7347    0.0000 O   0  0
   20.9670  -19.8384    0.0000 O   0  0
   23.4936  -19.8461    0.0000 O   0  0
   21.2659  -12.4837    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C00502
C00878
C05411
CPD-8902
D-XYLONATE

> <Synonyms>
D-Xylonate
D-Arabinonate
L-Xylonate
lyxonate
D-xylonate

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Xylonate

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(=O)O

> <MMDid>
898

> <Molecular_Formula>
C5H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.04774

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   21.3598  -15.4734    0.0000 C   0  0
   21.3598  -16.8731    0.0000 C   0  0
   22.5661  -14.7640    0.0000 C   0  0
   20.3666  -14.4802    0.0000 O   0  0
   22.5661  -17.5760    0.0000 C   0  0
   20.3602  -17.8663    0.0000 O   0  0
   23.9141  -15.1186    0.0000 O   0  0
   23.9141  -17.2085    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C00503
CPD-6995
D-ERYTHRITOL
ERYTHRITOL
DB03278

> <Synonyms>
Erythritol
 Erythrol
 Phycitol
 Phycite
 Erythrite
L-threitol
D-erythritol
erythritol
D-Treitol

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Erythritol

> <Canonical_Smiles>
OCC(O)C(O)CO

> <MMDid>
899

> <Molecular_Formula>
C4H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.05791

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   15.5904  -18.4449    0.0000 C   0  0
   15.5904  -17.0418    0.0000 C   0  0
   16.8180  -19.1464    0.0000 N   0  0
   14.3803  -19.1522    0.0000 N   0  0
   16.8123  -16.3228    0.0000 N   0  0
   14.3803  -16.3461    0.0000 C   0  0
   18.0458  -18.4507    0.0000 C   0  0
   13.1702  -18.4449    0.0000 C   0  0
   18.0341  -17.0301    0.0000 C   0  0
   13.1702  -17.0418    0.0000 N   0  0
   14.3745  -14.9549    0.0000 O   0  0
   11.9659  -19.1347    0.0000 N   0  0
   19.2325  -16.3286    0.0000 C   0  0
   20.4427  -17.0242    0.0000 N   0  0
   21.6528  -16.3228    0.0000 C   0  0
   22.8570  -17.0184    0.0000 C   0  0
   21.6411  -14.9198    0.0000 C   0  0
   24.0672  -16.3111    0.0000 C   0  0
   22.8453  -14.2182    0.0000 C   0  0
   24.0614  -14.9138    0.0000 C   0  0
   25.2715  -14.2123    0.0000 C   0  0
   26.4817  -14.9081    0.0000 N   0  0
   25.2656  -12.8152    0.0000 O   0  0
   27.6916  -14.2065    0.0000 C   0  0  1  0  0  0
   28.9077  -14.9021    0.0000 C   0  0
   27.6916  -12.8092    0.0000 C   0  0
   30.1179  -14.2006    0.0000 C   0  0
   28.8960  -12.1077    0.0000 O   0  0
   26.4757  -12.1136    0.0000 O   0  0
   31.3280  -14.8964    0.0000 C   0  0
   32.5381  -14.1948    0.0000 O   0  0
   31.3338  -16.2935    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  END
> <Source_Id>
C00504

> <Synonyms>
Folate
 Pteroylglutamic acid
 Folic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Folate

> <Canonical_Smiles>
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2C(=O)N1

> <MMDid>
900

> <Molecular_Formula>
C19H19N7O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.139683

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   22.8089  -14.7257    0.0000 C   0  0
   20.7662  -15.3093    0.0000 C   0  0
   23.0894  -15.7728    0.0000 O   0  0
   24.0163  -15.1263    0.0000 C   0  0
   20.0282  -14.3252    0.0000 C   0  0
   19.9823  -16.0705    0.0000 O   0  0
   23.3754  -16.8200    0.0000 C   0  0
   22.9921  -14.0505    0.0000 C   0  0
   24.9547  -14.5712    0.0000 N   0  0
   19.0782  -14.8631    0.0000 O   0  0
   21.2526  -14.6685    0.0000 C   0  0
   24.1136  -17.7984    0.0000 C   0  0
   24.8175  -16.8143    0.0000 O   0  0
   18.7979  -13.8159    0.0000 C   0  0
   21.7161  -13.2381    0.0000 N   0  0
   26.1506  -17.2206    0.0000 C   0  0
   23.3297  -18.5766    0.0000 O   0  0
   26.3738  -16.2764    0.0000 C   0  0
   18.3345  -12.4311    0.0000 O   0  0
   17.5905  -13.4040    0.0000 C   0  0
   27.3580  -17.6325    0.0000 C   0  0
   25.8702  -18.4790    0.0000 N   0  0
   16.0399  -13.3583    0.0000 C   0  0
   15.5535  -13.9818    0.0000 C   0  0
   17.3045  -14.5939    0.0000 N   0  0
   28.3022  -17.0776    0.0000 C   0  0
   27.9015  -18.5766    0.0000 O   0  0
   26.9231  -19.5946    0.0000 C   0  0
   14.8154  -13.0035    0.0000 C   0  0
   16.2403  -11.7454    0.0000 C   0  0
   17.3046  -11.4707    0.0000 N   0  0
   15.4734  -10.9786    0.0000 C   0  0
   17.8480  -10.2005    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 23 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
  8 11  1  0
 18 21  1  0
 24 29  1  0
M  END
> <Source_Id>
C00505
GENTAMICIN
DB00798

> <Synonyms>
Gentamicin
gentamicin
Gentamicin

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Gentamicin

> <Canonical_Smiles>
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1

> <MMDid>
901

> <Molecular_Formula>
C21H43N5O7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.31625

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    1.0586   -0.0345    0.0000 S   0  0
    0.3517    0.3966    0.0000 C   0  0
    1.7897    0.3552    0.0000 O   0  0
    1.0345   -0.8655    0.0000 O   0  0
    0.4586   -0.6069    0.0000 O   0  0
   -0.3621   -0.0138    0.0000 C   0  0  1  0  0  0
   -1.0828    0.3966    0.0000 C   0  0
   -0.3621   -0.8448    0.0000 N   0  0
   -1.8000   -0.0138    0.0000 O   0  0
   -1.0828    1.2276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  6
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C00506

> <Synonyms>
L-Cysteate
 L-Cysteic acid
 3-Sulfoalanine
 2-Amino-3-sulfopropionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Cysteate

> <Canonical_Smiles>
N[C@@H](CS(=O)(=O)O)C(=O)O

> <MMDid>
902

> <Molecular_Formula>
C3H7NO5S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.004495

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.0034   -0.6793    0.0000 C   0  0  2  0  0  0
   -0.7241   -0.2586    0.0000 C   0  0  2  0  0  0
    0.7207   -0.2586    0.0000 C   0  0  2  0  0  0
    0.0034   -1.5103    0.0000 O   0  0
   -0.7241    0.5655    0.0000 C   0  0  1  0  0  0
   -1.4345   -0.6793    0.0000 O   0  0
    0.7207    0.5655    0.0000 C   0  0  3  0  0  0
    1.4379   -0.6793    0.0000 O   0  0
    0.0034    0.9759    0.0000 O   0  0
   -1.4379    0.9793    0.0000 C   0  0
    1.4379    0.9759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  4
  7  9  1  0
M  END
> <Source_Id>
C00507
HMDB00849

> <Synonyms>
L-Rhamnose
 6-Deoxy-L-mannose
 L-Mannomethylose
Rhamnose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Rhamnose

> <Canonical_Smiles>
C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
903

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    0.2000    0.3379    0.0000 C   0  0  3  0  0  0
   -0.0448   -0.4345    0.0000 C   0  0  2  0  0  0
   -0.4828    0.8310    0.0000 O   0  0
    0.7862    0.9276    0.0000 C   0  0
    0.9621    0.0586    0.0000 O   0  0
   -0.8828   -0.4345    0.0000 C   0  0  2  0  0  0
    0.4379   -1.1069    0.0000 O   0  0
   -1.1483    0.3517    0.0000 C   0  0
    1.5379    0.5793    0.0000 O   0  0
   -1.3655   -1.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  1
  6  8  1  0
M  END
> <Source_Id>
C00508

> <Synonyms>
L-Ribulose
 L-erythro-Pentulose
 L-Arabinoketose
 L-Arabinulose
 L-Riboketose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Ribulose

> <Canonical_Smiles>
OCC1(O)OC[C@H](O)[C@@H]1O

> <MMDid>
904

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    5.3109   -2.8454    0.0000 C   0  0
    5.3143   -2.0143    0.0000 C   0  0
    6.0281   -3.2592    0.0000 C   0  0
    4.5971   -3.2592    0.0000 C   0  0
    6.0350   -1.6040    0.0000 O   0  0
    4.5971   -1.6005    0.0000 C   0  0
    6.7454   -2.8523    0.0000 C   0  0
    6.0247   -4.0902    0.0000 O   0  0
    3.8764   -2.8454    0.0000 C   0  0
    4.6005   -4.0868    0.0000 O   0  0
    6.7488   -2.0212    0.0000 C   0  0  1  0  0  0
    3.8764   -2.0143    0.0000 C   0  0
    7.4695   -1.6074    0.0000 C   0  0
    3.1592   -1.6005    0.0000 O   0  0
    8.1833   -2.0316    0.0000 C   0  0
    7.4695   -0.7798    0.0000 C   0  0
    8.9040   -1.6178    0.0000 C   0  0
    8.1902   -0.3730    0.0000 C   0  0
    8.9074   -0.7867    0.0000 C   0  0
    9.6281   -0.3764    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  6
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 11  1  0
  9 12  2  0
 18 19  1  0
M  END
> <Source_Id>
C00509
HMDB02670
LMPK12140001

> <Synonyms>
Naringenin
 4',5,7-Trihydroxyflavanone
Naringenin
LMPK12140001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Naringenin

> <Canonical_Smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
905

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 67 69  0  0  1  0            999 V2000
   -0.4414    2.2690    0.0000 N   0  0
   -0.7448    0.9966    0.0000 C   0  0  2  0  0  0
   -1.7207    2.2690    0.0000 C   0  0
   -0.4379    3.0103    0.0000 C   0  0
   -1.3517    1.4345    0.0000 O   0  0
   -0.9655    0.3103    0.0000 C   0  0  1  0  0  0
   -1.7207    3.0103    0.0000 C   0  0
   -2.3655    1.8966    0.0000 N   0  0
   -1.0793    3.3828    0.0000 N   0  0
   -1.9483    1.0069    0.0000 C   0  0  1  0  0  0
   -1.7138    0.3103    0.0000 C   0  0  1  0  0  0
   -0.5345   -0.2828    0.0000 O   0  0
   -2.3655    3.3759    0.0000 C   0  0
   -3.0000    2.2690    0.0000 C   0  0
   -2.6345    1.2241    0.0000 C   0  0
   -2.0897   -0.2172    0.0000 O   0  0
   -3.0000    3.0103    0.0000 N   0  0
   -2.3655    4.1103    0.0000 N   0  0
   -3.6345    0.7517    0.0000 O   0  0
   -2.8690   -0.2103    0.0000 P   0  0
   -4.8035    0.7379    0.0000 P   0  0
   -2.8759    0.5069    0.0000 O   0  0
   -3.5862   -0.2276    0.0000 O   0  0
   -2.8759   -0.9483    0.0000 O   0  0
   -4.8035   -0.8138    0.0000 O   0  0
   -4.7966    1.4793    0.0000 O   0  0
   -5.5414    0.7483    0.0000 O   0  0
   -4.8000   -2.3069    0.0000 P   0  0
   -4.0379   -2.2931    0.0000 O   0  0
   -4.8138   -3.1759    0.0000 O   0  0
   -5.5345   -2.2931    0.0000 O   0  0
   -3.4034   -1.9276    0.0000 C   0  0
   -2.7690   -2.2931    0.0000 C   0  0
   -2.1345   -1.9276    0.0000 C   0  0
   -2.7621   -2.9483    0.0000 C   0  0
   -2.7931   -1.4828    0.0000 C   0  0
   -1.5000   -2.2931    0.0000 C   0  0
   -2.1345   -1.1931    0.0000 O   0  0
   -0.8690   -1.9276    0.0000 N   0  0
   -1.5000   -3.0276    0.0000 O   0  0
   -0.2310   -2.2931    0.0000 C   0  0
    0.4000   -1.9276    0.0000 C   0  0
    1.0379   -2.2931    0.0000 C   0  0
    1.6690   -1.9276    0.0000 N   0  0
    1.0379   -3.0241    0.0000 O   0  0
    2.3034   -2.2931    0.0000 C   0  0
    2.9379   -1.9276    0.0000 C   0  0
    3.5724   -2.2931    0.0000 S   0  0
    4.2034   -1.9241    0.0000 C   0  0
    4.8414   -2.2828    0.0000 C   0  0
    4.2103   -1.2241    0.0000 O   0  0
    5.4724   -1.9069    0.0000 C   0  0
    6.1103   -2.2655    0.0000 C   0  0
    6.7345   -1.8862    0.0000 C   0  0
    6.7172   -1.1552    0.0000 C   0  0
    6.0690   -0.8069    0.0000 C   0  0
    6.0517   -0.0759    0.0000 C   0  0
    5.2724   -0.0069    0.0000 C   0  0
    4.9103    0.6000    0.0000 C   0  0
    5.2655    1.2379    0.0000 C   0  0
    4.6310    1.6069    0.0000 C   0  0
    4.6310    2.3379    0.0000 C   0  0
    4.0000    2.7069    0.0000 C   0  0
    4.0000    3.4379    0.0000 C   0  0
    3.3655    3.8069    0.0000 C   0  0
    3.3690    4.5379    0.0000 C   0  0
    2.7345    4.9069    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00510
HMDB01322

> <Synonyms>
Oleoyl-CoA
 (9Z)-Octadecenoyl-CoA
Oleoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Oleoyl-CoA

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
906

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.2621    0.0000    0.0000 C   0  0
   -0.3897    0.3759    0.0000 C   0  0
    0.2586   -0.7517    0.0000 O   0  0
    0.9103    0.3759    0.0000 O   0  0
   -1.0379    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
M  END
> <Source_Id>
C00511
ACRYLATE
LMFA01030193
D03392
D03393
D03394
D03395
D03396
D03397
DB02579
DB05384

> <Synonyms>
Propenoate
 Acrylic acid
 Acrylate
 2-Propenoic acid
 Vinylformic acid
acrylate
LMFA01030193
Carbomer 910 (USAN)
 Polyacrylic acid
 Carbopol 910 (TN)
Carbomer 934 (NF)
 Polyacrylic acid
 Carbopol 934 (TN)
Carbomer 934P (NF)
 Polyacrylic acid
 Carbopol 934P (TN)
Carbomer 940 (NF)
 Polyacrylic acid
 Carbopol 940 (TN)
Carbomer 941 (NF)
 Polyacrylic acid
 Carbopol 941 (TN)
Carbomer 1342 (NF)
 Polyacrylic acid
 Carbopol 1342 (TN)
Acrylic Acid
polyacrylic acid

> <Source>
KEGG_Compound
BioCyc
LipidMaps
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
Propenoate

> <Canonical_Smiles>
OC(=O)C=C

> <MMDid>
907

> <Molecular_Formula>
C3H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.02113

$$$$

  SciTegic01210910582D

 56 59  0  0  1  0            999 V2000
    0.4862    2.8862    0.0000 N   0  0
    0.1759    1.5828    0.0000 C   0  0  2  0  0  0
   -0.8241    2.8862    0.0000 C   0  0
    0.4862    3.6448    0.0000 C   0  0
   -0.4448    2.0310    0.0000 O   0  0
   -0.0517    0.8793    0.0000 C   0  0  1  0  0  0
   -0.8241    3.6448    0.0000 C   0  0
   -1.4828    2.5035    0.0000 N   0  0
   -0.1690    4.0276    0.0000 N   0  0
   -1.0552    1.5966    0.0000 C   0  0  1  0  0  0
   -0.8172    0.8793    0.0000 C   0  0  1  0  0  0
    0.3897    0.2724    0.0000 O   0  0
   -1.4828    4.0207    0.0000 C   0  0
   -2.1310    2.8862    0.0000 C   0  0
   -1.7586    1.8172    0.0000 C   0  0
   -1.2034    0.3414    0.0000 O   0  0
   -2.1310    3.6448    0.0000 N   0  0
   -1.4862    4.7690    0.0000 N   0  0
   -2.7828    1.3310    0.0000 O   0  0
   -2.0000    0.3483    0.0000 P   0  0
   -3.9793    1.3172    0.0000 P   0  0
   -1.9414    1.0586    0.0000 O   0  0
   -2.7345    0.3276    0.0000 O   0  0
   -2.0069   -0.4069    0.0000 O   0  0
   -3.9828   -0.2690    0.0000 O   0  0
   -3.9759    2.0759    0.0000 O   0  0
   -4.7345    1.3310    0.0000 O   0  0
   -3.9759   -1.8000    0.0000 P   0  0
   -3.1966   -1.7828    0.0000 O   0  0
   -3.9897   -2.6862    0.0000 O   0  0
   -4.7310   -1.7862    0.0000 O   0  0
   -2.5483   -1.4103    0.0000 C   0  0
   -1.9000   -1.7862    0.0000 C   0  0
   -1.2483   -1.4103    0.0000 C   0  0
   -1.9069   -2.4517    0.0000 C   0  0
   -1.9138   -1.0103    0.0000 C   0  0
   -0.6000   -1.7862    0.0000 C   0  0
   -1.2483   -0.6586    0.0000 O   0  0
    0.0483   -1.4103    0.0000 N   0  0
   -0.6000   -2.5345    0.0000 O   0  0
    0.7000   -1.7862    0.0000 C   0  0
    1.3483   -1.4103    0.0000 C   0  0
    1.9966   -1.7862    0.0000 C   0  0
    2.6483   -1.4103    0.0000 N   0  0
    1.9966   -2.5345    0.0000 O   0  0
    3.2966   -1.7862    0.0000 C   0  0
    3.9448   -1.4103    0.0000 C   0  0
    4.5931   -1.7862    0.0000 S   0  0
    5.2414   -1.4069    0.0000 C   0  0
    5.8931   -1.7793    0.0000 C   0  0
    5.2414   -0.6586    0.0000 O   0  0
    5.8931   -2.5379    0.0000 C   0  0
    6.5414   -1.3966    0.0000 C   0  0
    6.5414   -2.9138    0.0000 C   0  0
    7.2000   -1.7793    0.0000 C   0  0
    7.2000   -2.5379    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 53 55  1  0
 54 56  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  2  0
M  END
> <Source_Id>
C00512
HMDB02252

> <Synonyms>
S-Benzoate coenzyme A
 Benzoyl-CoA
Benzoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
S-Benzoate coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4

> <MMDid>
908

> <Molecular_Formula>
C28H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.14143

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   28.2240  -18.2058    0.0000 C   0  0  2  0  0  0
   29.0859  -15.9319    0.0000 N   0  0
   27.0995  -17.3937    0.0000 O   0  0
   27.8117  -19.4801    0.0000 C   0  0  1  0  0  0
   27.8990  -15.2384    0.0000 C   0  0
   30.2790  -15.2634    0.0000 C   0  0
   26.0001  -18.1870    0.0000 C   0  0  1  0  0  0
   26.4310  -19.4801    0.0000 C   0  0  1  0  0  0
   28.6174  -20.5734    0.0000 O   0  0
   27.9053  -13.8766    0.0000 N   0  0
   26.7184  -15.9130    0.0000 O   0  0
   30.2790  -13.8828    0.0000 C   0  0
   24.7070  -17.7871    0.0000 C   0  0
   25.6564  -20.5859    0.0000 O   0  0
   29.0923  -13.1895    0.0000 C   0  0
   23.3513  -17.7871    0.0000 O   0  0
   29.0923  -11.8339    0.0000 N   0  0
   21.9896  -17.7871    0.0000 P   0  0
   20.6340  -17.7871    0.0000 O   0  0
   21.9896  -19.1427    0.0000 O   0  0
   21.9896  -16.3554    0.0000 O   0  0
   19.2658  -17.7871    0.0000 P   0  0
   17.9102  -17.7871    0.0000 O   0  0
   19.2597  -19.1427    0.0000 O   0  0
   19.2658  -16.3554    0.0000 O   0  0
   16.3673  -18.5618    0.0000 C   0  0
   15.2304  -18.0246    0.0000 C   0  0
   15.2304  -16.6690    0.0000 C   0  0
   14.0186  -18.4306    0.0000 O   0  0
   14.1997  -15.9005    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00513

> <Synonyms>
CDP-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-glycerol

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)CO)[C@@H](O)[C@H]2O

> <MMDid>
909

> <Molecular_Formula>
C12H21N3O13P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.054966

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   20.3497  -16.8363    0.0000 C   0  0  1  0  0  0
   20.3497  -15.4393    0.0000 C   0  0
   21.5600  -17.5380    0.0000 C   0  0
   19.1331  -17.5380    0.0000 N   0  0
   21.5600  -14.7441    0.0000 O   0  0
   19.1331  -14.7441    0.0000 O   0  0
   22.7703  -16.8363    0.0000 C   0  0
   23.9869  -17.5380    0.0000 C   0  0
   25.1972  -16.8363    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C00515
HMDB03374
C00077

> <Synonyms>
D-Ornithine
D-Ornithine
L-Ornithine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Ornithine

> <Canonical_Smiles>
NCCC[C@@H](N)C(=O)O

> <MMDid>
910

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.1305  -17.2455    0.0000 C   0  0
   23.3402  -16.5441    0.0000 S   0  0
   20.9208  -16.5507    0.0000 C   0  0
   24.5628  -17.2327    0.0000 O   0  0
   23.3208  -15.0015    0.0000 O   0  0
   19.7047  -17.2455    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C00519
HMDB00965
C00519
M_hyptaur_c

> <Synonyms>
Hypotaurine
 2-Aminoethanesulfinic acid
Hypotaurine
Hypotaurine
Hypotaurine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hypotaurine

> <Canonical_Smiles>
NCCS(=O)O

> <MMDid>
911

> <Molecular_Formula>
C2H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.01975

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   24.5334  -17.9920    0.0000 C   0  0
   24.5334  -19.3921    0.0000 C   0  0
   25.7498  -20.0957    0.0000 C   0  0  1  0  0  0
   26.9590  -19.3921    0.0000 C   0  0
   26.9590  -17.9920    0.0000 C   0  0
   25.7498  -17.2954    0.0000 C   0  0
   25.7515  -15.8955    0.0000 C   0  0
   25.7515  -21.4957    0.0000 C   0  0
   24.5390  -22.1938    0.0000 C   0  0
   26.9659  -22.1907    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  1  0
  3  8  1  1
  2  3  1  0
  8  9  2  0
  3  4  1  0
  8 10  1  0
M  END
> <Source_Id>
C00521
HMDB03375
LMPR0102090002
C06099

> <Synonyms>
(-)-Limonene
 (-)-(S)-Limonene
 (-)-(4S)-Limonene
(-)-Limonene
LMPR0102090002
(+)-Limonene

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Limonene

> <Canonical_Smiles>
CC(=C)[C@H]1CCC(=CC1)C

> <MMDid>
912

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.4552    0.0483    0.0000 C   0  0
   -0.2828   -0.4793    0.0000 C   0  0  2  0  0  0
    1.2000   -0.4379    0.0000 C   0  0
    0.0207    0.8241    0.0000 C   0  0
    0.7586    0.8241    0.0000 C   0  0
   -0.9310    0.0034    0.0000 C   0  0
   -0.2862   -1.1759    0.0000 O   0  0
    1.7207   -0.0414    0.0000 O   0  0
   -1.7241   -0.4379    0.0000 O   0  0
   -0.9345    0.8724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C00522

> <Synonyms>
(R)-Pantoate
 Pantoate
 Pantoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Pantoate

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=O)O

> <MMDid>
913

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.4596  -16.8486    0.0000 C   0  0  2  0  0  0
   22.2993  -16.1957    0.0000 C   0  0  1  0  0  0
   24.6008  -16.1830    0.0000 C   0  0  1  0  0  0
   23.4659  -18.1863    0.0000 C   0  0
   21.1645  -16.8613    0.0000 C   0  0  2  0  0  0
   22.2930  -14.8706    0.0000 C   0  0
   24.5944  -14.8706    0.0000 C   0  0  2  0  0  0
   26.9149  -16.1893    0.0000 C   0  0
   22.3120  -18.8583    0.0000 C   0  0
   21.1707  -18.1863    0.0000 C   0  0  1  0  0  0
   20.0043  -16.2146    0.0000 C   0  0
   21.1394  -15.2446    0.0000 C   0  0
   23.4405  -14.2049    0.0000 C   0  0
   25.7420  -14.1922    0.0000 C   0  0
   24.5567  -13.2979    0.0000 C   0  0
   26.9022  -14.8515    0.0000 C   0  0
   20.0233  -18.8710    0.0000 C   0  0
   18.8567  -16.8804    0.0000 C   0  0
   25.7356  -12.8101    0.0000 O   0  0
   18.8631  -18.2055    0.0000 C   0  0  1  0  0  0
   17.4239  -18.9409    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  2  0
 17 20  1  0
 20 21  1  6
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C00523
LMST02020001
M_andrstrn_r

> <Synonyms>
Androsterone
 3alpha-Hydroxy-5alpha-androstan-17-one
LMST02020001
Androsterone

> <Source>
KEGG_Compound
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Androsterone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
914

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.2655   -0.0241    0.0000 C   0  0  2  0  0  0
    0.5276    0.2414    0.0000 N   0  0
   -0.9103    0.4552    0.0000 O   0  0
   -0.5069   -0.8276    0.0000 C   0  0
    1.1483   -0.3103    0.0000 C   0  0
    0.7000    1.0483    0.0000 C   0  0
   -1.5828   -0.0379    0.0000 C   0  0  1  0  0  0
   -1.3345   -0.8276    0.0000 C   0  0  1  0  0  0
    1.9379   -0.0517    0.0000 N   0  0
    0.9828   -1.1241    0.0000 O   0  0
    1.4828    1.3103    0.0000 C   0  0
   -2.3724    0.2138    0.0000 C   0  0
   -1.8276   -1.4966    0.0000 O   0  0
    2.1069    0.7586    0.0000 C   0  0
   -2.9828   -0.3448    0.0000 O   0  0
    2.8931    1.0172    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 12 15  1  0
 14 16  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C00526
HMDB00012

> <Synonyms>
Deoxyuridine
 2-Deoxyuridine
 2'-Deoxyuridine
Deoxyuridine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyuridine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O

> <MMDid>
915

> <Molecular_Formula>
C9H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.074623

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
    0.3759    2.6138    0.0000 N   0  0
    0.0897    1.4034    0.0000 C   0  0  1  0  0  0
   -0.8414    2.6138    0.0000 C   0  0
    0.3793    3.3172    0.0000 C   0  0
   -0.1241    0.7483    0.0000 C   0  0  1  0  0  0
   -0.4862    1.8207    0.0000 O   0  0
   -0.8414    3.3172    0.0000 C   0  0
   -1.4517    2.2552    0.0000 N   0  0
   -0.2310    3.6690    0.0000 N   0  0
   -0.8345    0.7483    0.0000 C   0  0  1  0  0  0
    0.2862    0.1862    0.0000 O   0  0
   -1.0552    1.4138    0.0000 C   0  0  1  0  0  0
   -1.4517    3.6655    0.0000 C   0  0
   -2.0517    2.6138    0.0000 C   0  0
   -1.1897    0.2517    0.0000 O   0  0
   -1.7069    1.6172    0.0000 C   0  0
   -2.0517    3.3172    0.0000 N   0  0
   -1.4517    4.3586    0.0000 N   0  0
   -1.9310    0.2552    0.0000 P   0  0
   -2.6586    1.1690    0.0000 O   0  0
   -1.9448    0.9448    0.0000 O   0  0
   -2.6103    0.2379    0.0000 O   0  0
   -1.9345   -0.4448    0.0000 O   0  0
   -3.7690    1.1552    0.0000 P   0  0
   -3.7690   -0.3172    0.0000 O   0  0
   -3.7793    1.8345    0.0000 O   0  0
   -4.4690    1.1655    0.0000 O   0  0
   -3.7655   -1.7379    0.0000 P   0  0
   -3.0414   -1.7241    0.0000 O   0  0
   -3.7759   -2.5621    0.0000 O   0  0
   -4.4655   -1.7241    0.0000 O   0  0
   -2.4379   -1.3759    0.0000 C   0  0
   -1.8379   -1.7241    0.0000 C   0  0
   -1.2345   -1.3759    0.0000 C   0  0
   -1.8241   -2.4241    0.0000 C   0  0
   -1.8621   -0.9724    0.0000 C   0  0
   -0.6310   -1.7241    0.0000 C   0  0
   -1.2345   -0.6793    0.0000 O   0  0
   -0.0276   -1.3759    0.0000 N   0  0
   -0.6310   -2.4207    0.0000 O   0  0
    0.5759   -1.7241    0.0000 C   0  0
    1.1759   -1.3759    0.0000 C   0  0
    1.7793   -1.7241    0.0000 C   0  0
    2.3828   -1.3759    0.0000 N   0  0
    1.7793   -2.4207    0.0000 O   0  0
    2.9862   -1.7241    0.0000 C   0  0
    3.5897   -1.3759    0.0000 C   0  0
    4.1931   -1.7241    0.0000 S   0  0
    4.7931   -1.3759    0.0000 C   0  0
    5.3965   -1.7241    0.0000 C   0  0
    4.7931   -0.6793    0.0000 O   0  0
    6.0000   -1.3759    0.0000 C   0  0
    6.6035   -1.7241    0.0000 C   0  0
    7.2069   -1.3759    0.0000 C   0  0
    7.8069   -1.7241    0.0000 O   0  0
    7.2035   -0.6793    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00527
HMDB01339

> <Synonyms>
Glutaryl-CoA
Glutaryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Glutaryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O

> <MMDid>
916

> <Molecular_Formula>
C26H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.14691

$$$$

  SciTegic01210910582D

 61 62  0  0  1  0            999 V2000
   -2.8069    0.5138    0.0000 C   0  0  2  0  0  0
   -2.0828    0.5103    0.0000 C   0  0  1  0  0  0
   -3.1759   -0.3345    0.0000 O   0  0
   -3.1724    1.1414    0.0000 C   0  0  2  0  0  0
   -1.7241    1.1448    0.0000 C   0  0  2  0  0  0
   -1.5345   -0.4069    0.0000 O   0  0
   -4.0414   -0.6414    0.0000 C   0  0  1  0  0  0
   -2.8172    1.7690    0.0000 O   0  0
   -3.8931    1.1379    0.0000 C   0  0
   -2.0897    1.7759    0.0000 C   0  0
   -0.7276    1.3931    0.0000 N   0  0
   -0.8138   -0.3966    0.0000 C   0  0
   -4.0414   -1.3690    0.0000 C   0  0  1  0  0  0
   -4.6759   -0.2828    0.0000 O   0  0
   -4.2517    0.5138    0.0000 O   0  0
   -1.8828    2.4621    0.0000 O   0  0
   -0.2931    2.2586    0.0000 C   0  0
   -0.4448   -1.0172    0.0000 C   0  0
   -0.4655    0.2310    0.0000 C   0  0
   -4.6724   -1.7379    0.0000 C   0  0  2  0  0  0
   -3.1759   -1.8035    0.0000 N   0  0
   -5.2966   -0.6448    0.0000 C   0  0  1  0  0  0
   -0.5448    2.8828    0.0000 C   0  0
    0.5966   -0.9103    0.0000 N   0  0
   -0.7966   -1.6448    0.0000 O   0  0
   -5.2966   -1.3724    0.0000 C   0  0  1  0  0  0
   -4.6724   -2.4586    0.0000 O   0  0
   -2.7172   -2.5241    0.0000 C   0  0
   -5.9241   -0.2862    0.0000 C   0  0
    1.1138   -1.6310    0.0000 C   0  0  2  0  0  0
   -5.9207   -1.7310    0.0000 O   0  0
   -2.0207   -2.3345    0.0000 C   0  0
   -2.9035   -3.2207    0.0000 O   0  0
   -6.5448   -0.6483    0.0000 O   0  0
    1.8345   -1.6207    0.0000 C   0  0
    0.7621   -2.2621    0.0000 C   0  0
    2.4690   -1.0207    0.0000 N   0  0
    2.2034   -2.2414    0.0000 O   0  0
    3.4862   -1.0103    0.0000 C   0  0  2  0  0  0
    3.8379   -0.3828    0.0000 C   0  0
    3.8552   -1.6310    0.0000 C   0  0
    4.6586   -0.3931    0.0000 C   0  0
    4.5759   -1.6207    0.0000 N   0  0
    3.5034   -2.2586    0.0000 O   0  0
    5.1069    0.1759    0.0000 C   0  0
    5.1103    0.9000    0.0000 N   0  0
    5.7310   -0.1828    0.0000 O   0  0
    4.4241    1.2552    0.0000 C   0  0  2  0  0  0
    3.8000    0.8931    0.0000 C   0  0
    4.4241    1.9759    0.0000 C   0  0
    2.9931    1.2241    0.0000 N   0  0
    3.8000    0.1759    0.0000 O   0  0
    5.0483    2.3345    0.0000 C   0  0
    2.1379    0.8069    0.0000 C   0  0  1  0  0  0
    5.0483    3.0552    0.0000 C   0  0
    1.5138    1.1655    0.0000 C   0  0
    2.1379    0.0862    0.0000 C   0  0
    4.4241    3.4138    0.0000 C   0  0
    1.5138    1.8862    0.0000 O   0  0
    0.8897    0.8069    0.0000 O   0  0
    4.4241    4.1345    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  6
 14 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  1  0
 20 27  1  1
 21 28  1  0
 22 29  1  1
 24 30  1  0
 26 31  1  6
 28 32  1  0
 28 33  2  0
 29 34  1  0
 30 35  1  0
 30 36  1  6
 35 37  1  0
 35 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  6
 40 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 45 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  6
 49 51  1  0
 49 52  2  0
 50 53  1  0
 51 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  1  6
 55 58  1  0
 56 59  1  0
 56 60  2  0
 58 61  1  0
  8 10  1  0
 22 26  1  0
M  END
> <Source_Id>
C00528

> <Synonyms>
Glycopeptide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycopeptide

> <Canonical_Smiles>
CCN[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)N

> <MMDid>
917

> <Molecular_Formula>
C36H64N8O17

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.438947

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   23.5900  -17.5133    0.0000 C   0  0
   22.3815  -16.7971    0.0000 C   0  0
   24.8050  -16.7971    0.0000 C   0  0
   23.5837  -18.9007    0.0000 O   0  0
   22.3815  -15.3901    0.0000 C   0  0
   24.8050  -15.3901    0.0000 C   0  0
   23.5900  -14.6995    0.0000 C   0  0
   23.5837  -13.3056    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  7  1  0
M  END
> <Source_Id>
C00530
HMDB02434
C00530
D00073

> <Synonyms>
p-Benzenediol
 Hydroquinone
 1,4-Benzenediol
 1,4-Dihydroxybenzene
 Benzene-1,4-diol
 Quinol
 4-Hydroxyphenol
Hydroquinone
Hydroquinone
Hydroquinone (USP)
 Eldoquin (TN)

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
p-Benzenediol

> <Canonical_Smiles>
Oc1ccc(O)cc1

> <MMDid>
918

> <Molecular_Formula>
C6H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03678

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
    0.4862    2.7690    0.0000 N   0  0
    0.1759    1.4655    0.0000 C   0  0  1  0  0  0
   -0.8241    2.7690    0.0000 C   0  0
    0.4862    3.5241    0.0000 C   0  0
   -0.0517    0.7586    0.0000 C   0  0  1  0  0  0
   -0.4448    1.9138    0.0000 O   0  0
   -0.8241    3.5241    0.0000 C   0  0
   -1.4828    2.3828    0.0000 N   0  0
   -0.1690    3.9069    0.0000 N   0  0
   -0.8172    0.7586    0.0000 C   0  0  1  0  0  0
    0.3897    0.1517    0.0000 O   0  0
   -1.0552    1.4759    0.0000 C   0  0  1  0  0  0
   -1.4828    3.9000    0.0000 C   0  0
   -2.1310    2.7690    0.0000 C   0  0
   -1.2034    0.2207    0.0000 O   0  0
   -1.7586    1.6965    0.0000 C   0  0
   -2.1310    3.5241    0.0000 N   0  0
   -1.4862    4.6517    0.0000 N   0  0
   -2.0000    0.2276    0.0000 P   0  0
   -2.7828    1.2103    0.0000 O   0  0
   -1.9414    0.9414    0.0000 O   0  0
   -2.7345    0.2103    0.0000 O   0  0
   -2.0069   -0.5276    0.0000 O   0  0
   -3.9793    1.1966    0.0000 P   0  0
   -3.9828   -0.3897    0.0000 O   0  0
   -3.9759    1.9552    0.0000 O   0  0
   -4.7345    1.2103    0.0000 O   0  0
   -3.9759   -1.9207    0.0000 P   0  0
   -3.1966   -1.9035    0.0000 O   0  0
   -3.9897   -2.8069    0.0000 O   0  0
   -4.7310   -1.9069    0.0000 O   0  0
   -2.5483   -1.5310    0.0000 C   0  0
   -1.9000   -1.9035    0.0000 C   0  0
   -1.2483   -1.5310    0.0000 C   0  0
   -1.9069   -2.5724    0.0000 C   0  0
   -1.9138   -1.1310    0.0000 C   0  0
   -0.6000   -1.9035    0.0000 C   0  0
   -1.2483   -0.7793    0.0000 O   0  0
    0.0483   -1.5310    0.0000 N   0  0
   -0.6000   -2.6552    0.0000 O   0  0
    0.7000   -1.9035    0.0000 C   0  0
    1.3483   -1.5310    0.0000 C   0  0
    1.9966   -1.9035    0.0000 C   0  0
    2.6483   -1.5310    0.0000 N   0  0
    1.9966   -2.6552    0.0000 O   0  0
    3.2966   -1.9035    0.0000 C   0  0
    3.9448   -1.5310    0.0000 C   0  0
    4.5966   -1.9035    0.0000 S   0  0
    5.2448   -1.5310    0.0000 C   0  0
    5.8931   -1.9069    0.0000 C   0  0
    5.2448   -0.7828    0.0000 O   0  0
    6.5448   -1.5310    0.0000 C   0  0
    6.5448   -0.7828    0.0000 C   0  0
    7.1931   -1.9069    0.0000 C   0  0
    5.8931   -0.4103    0.0000 O   0  0
    7.1966   -0.4103    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00531
HMDB03377

> <Synonyms>
Itaconyl-CoA
Itaconyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Itaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O

> <MMDid>
919

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   22.1155  -15.8227    0.0000 C   0  0  1  0  0  0
   20.9237  -16.5114    0.0000 C   0  0  2  0  0  0
   23.3209  -16.5114    0.0000 C   0  0  2  0  0  0
   22.1155  -14.5014    0.0000 O   0  0
   19.6957  -15.8227    0.0000 C   0  0
   20.9237  -18.0653    0.0000 O   0  0
   24.5399  -15.8227    0.0000 C   0  0
   23.3209  -18.0653    0.0000 O   0  0
   18.4767  -16.5114    0.0000 O   0  0
   25.7679  -16.5114    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C00532
HMDB01851
M_abt_c

> <Synonyms>
L-Arabitol
 L-Arabinol
 L-Arabinitol
 L-Lyxitol
L-Arabitol
L-Arabinitol

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Arabitol

> <Canonical_Smiles>
OC[C@H](O)C(O)[C@@H](O)CO

> <MMDid>
920

> <Molecular_Formula>
C5H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.068475

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.4138    0.0034    0.0000 O   0  0
    0.4138   -0.0034    0.0000 N   0  0
  1  2  2  0
M  RAD  1   2   2
M  END
> <Source_Id>
C00533
C00533
M_no_c
D00074

> <Synonyms>
Nitric oxide
 NO
 Nitrogen monoxide
Nitric oxide
Nitric oxide
Nitric oxide (JAN)
 INOmax (TN)

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Nitric oxide

> <Canonical_Smiles>
O=[N]

> <MMDid>
921

> <Molecular_Formula>
NO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
29.997989

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.4900  -18.2000    0.0000 C   0  0
   28.4900  -19.6000    0.0000 C   0  0
   29.6800  -20.2300    0.0000 C   0  0
   30.8700  -19.6000    0.0000 C   0  0
   30.8700  -18.2000    0.0000 C   0  0  2  0  0  0
   29.6800  -17.5000    0.0000 C   0  0
   32.0600  -20.2300    0.0000 C   0  0
   33.1800  -19.6000    0.0000 C   0  0
   33.1800  -18.2000    0.0000 C   0  0  2  0  0  0
   32.0600  -17.5000    0.0000 C   0  0  2  0  0  0
   34.4400  -17.5000    0.0000 C   0  0  1  0  0  0
   34.4400  -16.1700    0.0000 C   0  0  1  0  0  0
   33.1800  -15.4700    0.0000 C   0  0
   32.0600  -16.1700    0.0000 C   0  0
   27.3700  -20.2300    0.0000 O   0  0
   34.4400  -14.8400    0.0000 C   0  0
   30.8700  -16.8700    0.0000 C   0  0
   36.8200  -17.5000    0.0000 C   0  0
   36.8200  -16.1700    0.0000 C   0  0
   35.6300  -15.4700    0.0000 C   0  0  2  0  0  0
   35.6300  -14.1400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
  2 15  2  0
 12 16  1  1
  5 17  1  1
 11 18  1  1
 18 19  1  0
 19 20  1  0
 12 20  1  0
 20 21  1  1
M  END
> <Source_Id>
C00535
HMDB00234
LMST02020002
C00535
DB00624

> <Synonyms>
Testosterone
 17beta-Hydroxy-4-androsten-3-one
Testosterone
LMST02020002
Testosterone
Testosterone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Testosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
922

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
   27.7683  -17.4427    0.0000 N   0  0
   27.2171  -19.6476    0.0000 C   0  0  1  0  0  0
   25.4945  -17.4427    0.0000 C   0  0
   27.7683  -16.1335    0.0000 C   0  0
   26.8036  -20.8190    0.0000 C   0  0  1  0  0  0
   26.1835  -18.8897    0.0000 O   0  0
   25.4945  -16.1335    0.0000 C   0  0
   24.3920  -18.0628    0.0000 N   0  0
   26.6658  -15.5134    0.0000 N   0  0
   25.5634  -20.8190    0.0000 C   0  0  1  0  0  0
   27.5616  -21.8526    0.0000 O   0  0
   25.1499  -19.5787    0.0000 C   0  0  1  0  0  0
   24.3920  -15.5134    0.0000 C   0  0
   23.2895  -17.4427    0.0000 C   0  0
   24.8743  -21.7148    0.0000 O   0  0
   23.9097  -19.2342    0.0000 C   0  0
   23.2895  -16.1335    0.0000 N   0  0
   24.3920  -14.2042    0.0000 N   0  0
   23.4962  -21.7148    0.0000 P   0  0
   22.1871  -20.0611    0.0000 O   0  0
   23.4941  -20.5434    0.0000 O   0  0
   22.2560  -21.7148    0.0000 O   0  0
   23.4962  -23.0239    0.0000 O   0  0
   20.1889  -20.0611    0.0000 P   0  0
   20.1889  -22.7483    0.0000 O   0  0
   20.1889  -18.8208    0.0000 O   0  0
   18.8108  -20.0611    0.0000 O   0  0
   20.1889  -25.3667    0.0000 P   0  0
   21.4980  -25.3667    0.0000 O   0  0
   20.1900  -26.8826    0.0000 O   0  0
   18.8797  -25.3667    0.0000 O   0  0
   22.6005  -24.6776    0.0000 C   0  0
   23.7030  -25.3667    0.0000 C   0  0
   24.8054  -24.6776    0.0000 C   0  0
   23.7030  -26.4691    0.0000 C   0  0
   23.7030  -24.0575    0.0000 C   0  0
   25.9079  -25.3667    0.0000 C   0  0
   24.8054  -23.4374    0.0000 O   0  0
   27.0103  -24.6776    0.0000 N   0  0
   25.9079  -26.6069    0.0000 O   0  0
   28.1128  -25.3667    0.0000 C   0  0
   29.2153  -24.6776    0.0000 C   0  0
   30.3177  -25.3667    0.0000 C   0  0
   31.4202  -24.6776    0.0000 N   0  0
   30.3177  -26.6069    0.0000 O   0  0
   32.5227  -25.3667    0.0000 C   0  0
   33.6251  -24.6776    0.0000 C   0  0
   34.7276  -25.3667    0.0000 S   0  0
   35.9324  -24.6400    0.0000 C   0  0
   37.1449  -25.3400    0.0000 C   0  0
   38.3573  -24.6400    0.0000 C   0  0
   35.9191  -23.2400    0.0000 O   0  0
   39.5718  -25.3412    0.0000 C   0  0
   39.5717  -26.7398    0.0000 C   0  0
   40.7842  -27.4399    0.0000 C   0  0
   41.9966  -26.7399    0.0000 C   0  0
   41.9966  -25.3412    0.0000 C   0  0
   40.7842  -24.6412    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 49 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 53 58  1  0
M  END
> <Source_Id>
C00540
C16256

> <Synonyms>
Cinnamoyl-CoA
(E)-Cinnamoyl-CoA

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cinnamoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c4ccccc4

> <MMDid>
923

> <Molecular_Formula>
C30H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.15708

$$$$

  SciTegic01210910582D

 91 98  0  0  1  0            999 V2000
   29.7766  -31.0247    0.0000 Co  0  3
   28.4476  -29.7635    0.0000 N   0  0
   28.4476  -32.4212    0.0000 N   0  0
   31.1504  -29.8085    0.0000 N   0  0
   31.1204  -32.3911    0.0000 N   0  0
   31.8904  -41.1482    0.0000 N   0  0
   27.2241  -29.9585    0.0000 C   0  0  1  0  0  0
   28.6654  -28.5473    0.0000 C   0  0
   27.2241  -32.2409    0.0000 C   0  0
   28.6503  -33.6448    0.0000 C   0  0
   30.8876  -28.5847    0.0000 C   0  0
   32.3966  -29.9211    0.0000 C   0  0
   30.9027  -33.5997    0.0000 C   0  0
   32.3666  -32.2259    0.0000 C   0  0
   33.0541  -41.5161    0.0000 C   0  0
   31.1771  -42.1393    0.0000 C   0  0
   26.6608  -28.8399    0.0000 C   0  0  2  0  0  0
   26.0077  -30.2890    0.0000 C   0  0
   27.5543  -27.9690    0.0000 C   0  0  2  0  0  0
   29.7840  -28.1269    0.0000 C   0  0
   26.6608  -33.3445    0.0000 C   0  0  1  0  0  0
   27.5543  -34.2230    0.0000 C   0  0  1  0  0  0
   29.7840  -34.0802    0.0000 C   0  0
   31.9688  -27.9690    0.0000 C   0  0  2  0  0  0
   32.8922  -28.7874    0.0000 C   0  0  2  0  0  0
   32.8547  -31.0698    0.0000 C   0  0
   31.9838  -34.1930    0.0000 C   0  0  2  0  0  0
   32.8922  -33.3445    0.0000 C   0  0
   33.0465  -42.7399    0.0000 C   0  0
   34.1052  -40.9155    0.0000 C   0  0
   31.8904  -43.1227    0.0000 N   0  0
   23.8122  -28.8325    0.0000 C   0  0
   26.3305  -27.6313    0.0000 C   0  0
   27.5768  -26.7304    0.0000 C   0  0
   29.7766  -26.8730    0.0000 C   0  0
   25.3245  -33.4721    0.0000 C   0  0
   27.1893  -36.4342    0.0000 C   0  0
   28.4531  -36.9807    0.0000 C   0  0
   29.7766  -35.3190    0.0000 C   0  0
   31.9612  -26.7154    0.0000 C   0  0
   30.5574  -25.6164    0.0000 C   0  0
   34.1384  -28.7800    0.0000 C   0  0
   32.1114  -35.4316    0.0000 C   0  0
   34.0933  -33.0293    0.0000 C   0  0
   33.3500  -34.5156    0.0000 C   0  0
   34.1052  -43.3480    0.0000 C   0  0
   35.1638  -41.5161    0.0000 C   0  0
   26.2986  -45.3058    0.0000 C   0  0  2  0  0  0
   23.2041  -27.7589    0.0000 C   0  0
   26.5108  -26.1073    0.0000 C   0  0
   24.8890  -34.6208    0.0000 C   0  0
   25.9681  -36.7773    0.0000 C   0  0
   33.0348  -26.0923    0.0000 C   0  0
   34.7391  -27.6988    0.0000 C   0  0
   33.2375  -35.9421    0.0000 C   0  0
   35.1638  -42.7399    0.0000 C   0  0
   36.2223  -40.9155    0.0000 C   0  0
   25.9307  -44.1347    0.0000 C   0  0
   25.2399  -45.9065    0.0000 O   0  0
   21.9653  -27.7439    0.0000 N   0  0
   23.8272  -26.6927    0.0000 O   0  0
   26.5258  -24.8611    0.0000 C   0  0
   23.6654  -34.8235    0.0000 N   0  0
   25.6700  -35.5668    0.0000 O   0  0
   25.9607  -38.0236    0.0000 C   0  0
   33.0274  -24.8461    0.0000 N   0  0
   34.1160  -26.7078    0.0000 O   0  0
   35.9853  -27.6914    0.0000 C   0  0
   33.3577  -37.1733    0.0000 C   0  0
   36.2223  -43.3480    0.0000 C   0  0
   24.6995  -44.1197    0.0000 C   0  0
   26.6589  -43.1587    0.0000 O   0  0
   24.3241  -45.2758    0.0000 C   0  0  2  0  0  0
   25.4523  -24.2377    0.0000 N   0  0
   27.6068  -24.2528    0.0000 O   0  0
   24.8871  -38.6467    0.0000 N   0  0
   27.0193  -38.6543    0.0000 O   0  0
   36.6010  -26.6102    0.0000 N   0  0
   36.6158  -28.7724    0.0000 O   0  0
   32.3442  -37.8866    0.0000 N   0  0
   34.4987  -37.6915    0.0000 O   0  0
   23.9936  -43.1212    0.0000 O   0  0
   23.0703  -45.6962    0.0000 C   0  0
   24.8871  -39.9306    0.0000 C   0  0
   22.6348  -42.5206    0.0000 P   0  0
   22.8151  -46.9875    0.0000 O   0  0
   23.7685  -40.5761    0.0000 C   0  0
   23.7759  -41.8600    0.0000 O   0  0
   21.4938  -41.8600    0.0000 O   0  5
   21.7039  -43.4515    0.0000 O   0  0
   22.6649  -39.9306    0.0000 C   0  0
  1  3  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7 17  1  0
  7 18  1  6
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 17 33  1  6
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  6
 22 38  1  1
 23 39  1  0
 24 40  1  1
 24 41  1  6
 25 42  1  6
 27 43  1  6
 28 44  1  0
 28 45  1  0
 29 46  1  0
 30 47  2  0
 31 48  1  0
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 57  1  0
 48 58  1  0
 48 59  1  1
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  0
 73 59  1  1
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 82  1  0
 73 83  1  0
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
  7  9  1  0
 11 20  2  0
 13 23  1  0
 14 26  2  0
 17 19  1  0
 21 22  1  0
 24 25  1  0
 27 28  1  0
 29 31  1  0
 47 56  1  0
 71 73  1  0
 87 88  1  0
M  CHG  2   1   1  89  -1
M  END
> <Source_Id>
C00541

> <Synonyms>
Cob(II)alamin
 Vitamin B12r

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cob(II)alamin

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co+])/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)([O-])OC6C(
O)[C@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
924

> <Molecular_Formula>
C62H88CoN13O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1328.5643342

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   19.1100  -16.5200    0.0000 C   0  0
   20.3000  -15.8200    0.0000 C   0  0
   17.8500  -15.8200    0.0000 C   0  0
   19.1100  -17.9200    0.0000 N   0  0
   21.4900  -16.5200    0.0000 C   0  0
   17.8500  -14.4200    0.0000 O   0  0
   16.6600  -16.5200    0.0000 O   0  0
   22.7500  -15.8200    0.0000 S   0  0
   23.9400  -16.5200    0.0000 C   0  0
   25.1300  -15.8200    0.0000 C   0  0
   26.3900  -16.5200    0.0000 C   0  0
   25.1300  -14.4200    0.0000 N   0  0
   27.5800  -15.8200    0.0000 O   0  0
   26.3900  -17.9200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C00542
L-CYSTATHIONINE
C00542

> <Synonyms>
Cystathionine
cystathionine
Cystathionine

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cystathionine

> <Canonical_Smiles>
NC(CCSCC(N)C(=O)O)C(=O)O

> <MMDid>
925

> <Molecular_Formula>
C7H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.067429

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.3421  -15.6348    0.0000 N   0  0
   20.7956  -16.6491    0.0000 C   0  0
   23.6422  -16.5762    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C00543
HMDB00087

> <Synonyms>
Dimethylamine
 (CH3)2NH
Dimethylamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dimethylamine

> <Canonical_Smiles>
CNC

> <MMDid>
926

> <Molecular_Formula>
C2H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
45.057849

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2379    0.1379    0.0000 C   0  0
    0.4759   -0.2759    0.0000 C   0  0
   -0.9552   -0.2759    0.0000 C   0  0
   -0.2379    0.9621    0.0000 C   0  0
    0.4759   -1.1000    0.0000 C   0  0
    1.1897    0.1379    0.0000 O   0  0
   -0.9552   -1.1000    0.0000 C   0  0
    0.4793    1.3759    0.0000 C   0  0
   -0.2379   -1.5138    0.0000 C   0  0
   -1.6690   -1.5138    0.0000 O   0  0
    1.1931    0.9621    0.0000 O   0  0
    0.4793    2.2000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
  7  9  1  0
M  END
> <Source_Id>
C00544
HMDB00130
HOMOGENTISATE

> <Synonyms>
Homogentisate
 Homogentisic acid
 2,5-Dihydroxyphenylacetic acid
 2,5-Dihydroxyphenylacetate
Homogentisic acid
homogentisate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Homogentisate

> <Canonical_Smiles>
OC(=O)Cc1cc(O)ccc1O

> <MMDid>
927

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   22.3645  -16.1892    0.0000 C   0  0
   23.6214  -16.1892    0.0000 C   0  0  1  0  0  0
   20.7512  -16.1892    0.0000 C   0  0
   22.3645  -14.7859    0.0000 O   0  0
   24.9547  -16.1892    0.0000 C   0  0
   23.6214  -17.6562    0.0000 O   0  0
   19.3543  -16.1892    0.0000 C   0  0
   20.7512  -14.7859    0.0000 O   0  0
   25.6501  -17.3995    0.0000 O   0  0
   25.5801  -15.0426    0.0000 O   0  0
   18.6527  -17.3995    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C00545

> <Synonyms>
L-Arabinonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Arabinonate

> <Canonical_Smiles>
OCC(O)C(O)[C@H](O)C(=O)O

> <MMDid>
928

> <Molecular_Formula>
C5H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.04774

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   25.1107  -17.0137    0.0000 C   0  0
   25.1107  -18.4285    0.0000 C   0  0
   23.8950  -16.3188    0.0000 C   0  0
   26.3149  -16.3188    0.0000 C   0  0  2  0  0  0
   23.8950  -19.1423    0.0000 C   0  0
   22.6850  -17.0137    0.0000 C   0  0
   27.5246  -17.0080    0.0000 C   0  0
   26.3149  -14.9217    0.0000 O   0  0
   22.6850  -18.4285    0.0000 C   0  0
   28.7227  -16.3130    0.0000 N   0  0
   21.4681  -19.1189    0.0000 O   0  0
   21.4728  -16.3208    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  1
  5  9  2  0
  7 10  1  0
  9 11  1  0
  6  9  1  0
  6 12  1  0
M  END
> <Source_Id>
C00547
HMDB00216
DB00368

> <Synonyms>
L-Noradrenaline
 Noradrenaline
 Norepinephrine
 Arterenol
 4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol
Norepinephrine
Norepinephrine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Noradrenaline

> <Canonical_Smiles>
NC[C@H](O)c1ccc(O)c(O)c1

> <MMDid>
929

> <Molecular_Formula>
C8H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.073894

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.0207    0.2828    0.0000 C   0  0
   -0.4448    0.9862    0.0000 C   0  0
   -0.3828   -0.4690    0.0000 C   0  0
    0.8724    0.2828    0.0000 O   0  0
   -1.2690    0.9655    0.0000 C   0  0
   -1.2414   -0.4621    0.0000 C   0  0
    1.2483   -0.3655    0.0000 C   0  0
   -1.6759    0.2517    0.0000 C   0  0
    0.8690   -1.0931    0.0000 C   0  0
    2.0483   -0.3759    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  6  8  1  0
M  END
> <Source_Id>
C00548
C15583
HMDB01326

> <Synonyms>
Phenyl acetate
 Acetylphenol
 Acetic acid,phenyl ester
Phenyl acetate
Phenyl acetate

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phenyl acetate

> <Canonical_Smiles>
CC(=O)Oc1ccccc1

> <MMDid>
930

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 57 62  0  0  1  0            999 V2000
    0.2000   -0.5828    0.0000 C   0  0  1  0  0  0
   -0.3966   -0.1483    0.0000 O   0  0
    0.8448    0.8517    0.0000 N   0  0
   -0.0172   -1.2655    0.0000 C   0  0  1  0  0  0
   -0.9759   -0.5724    0.0000 C   0  0  1  0  0  0
    0.2172    1.2276    0.0000 C   0  0
    1.4828    1.2276    0.0000 C   0  0
   -0.7379   -1.2655    0.0000 C   0  0
    0.4138   -1.8483    0.0000 O   0  0
   -1.6690   -0.3552    0.0000 C   0  0
    0.2172    1.9586    0.0000 N   0  0
   -0.4103    0.8655    0.0000 O   0  0
    1.4828    1.9586    0.0000 C   0  0
    0.0276   -3.3310    0.0000 O   0  0
   -2.2000   -0.8448    0.0000 O   0  0
    0.8448    2.3207    0.0000 C   0  0
    0.7517   -3.3310    0.0000 P   0  0
   -2.9310   -0.8379    0.0000 P   0  0
    0.8448    3.0448    0.0000 O   0  0
    1.4828   -3.3379    0.0000 O   0  0
    0.7517   -2.6069    0.0000 O   0  0
    0.7448   -4.0586    0.0000 O   0  0
   -2.9310   -0.0207    0.0000 O   0  0
   -3.6552   -0.8379    0.0000 O   0  0
   -2.9379   -1.5621    0.0000 O   0  0
    2.0172   -2.8483    0.0000 C   0  0
   -3.5207    1.4690    0.0000 C   0  0
    2.7069   -3.0655    0.0000 C   0  0  1  0  0  0
   -3.7586    2.1586    0.0000 C   0  0  2  0  0  0
   -2.8000    1.4690    0.0000 C   0  0  2  0  0  0
    3.2862   -2.6414    0.0000 O   0  0
    2.9448   -3.7552    0.0000 C   0  0  2  0  0  0
   -3.1759    2.5828    0.0000 O   0  0
   -4.4448    2.3793    0.0000 C   0  0
   -2.5793    2.1483    0.0000 C   0  0  1  0  0  0
   -2.3655    0.8828    0.0000 O   0  0
    3.8828   -3.0759    0.0000 C   0  0  2  0  0  0
    3.6655   -3.7552    0.0000 C   0  0  2  0  0  0
    2.5172   -4.3483    0.0000 O   0  0
   -4.9828    1.8897    0.0000 O   0  0
   -1.9414    3.5828    0.0000 N   0  0
    4.5276   -1.6448    0.0000 N   0  0
    4.0966   -4.3414    0.0000 O   0  0
   -2.5621    3.9621    0.0000 C   0  0
   -1.3000    3.9621    0.0000 C   0  0
    3.9000   -1.2690    0.0000 C   0  0
    5.1655   -1.2690    0.0000 C   0  0
   -2.5621    4.6862    0.0000 N   0  0
   -3.1931    3.5966    0.0000 O   0  0
   -1.3000    4.6862    0.0000 C   0  0
    3.9000   -0.5310    0.0000 N   0  0
    3.2724   -1.6276    0.0000 O   0  0
    5.1655   -0.5310    0.0000 C   0  0
   -1.9379    5.0483    0.0000 C   0  0
    4.5310   -0.1724    0.0000 C   0  0
   -1.9379    5.7793    0.0000 O   0  0
    4.5276    0.5517    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  1  0
 23 27  1  0
 28 26  1  1
 27 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  1
 30 35  1  0
 30 36  1  6
 31 37  1  0
 32 38  1  0
 32 39  1  6
 34 40  1  0
 35 41  1  1
 37 42  1  1
 38 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  2  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 48 54  1  0
 51 55  1  0
 54 56  2  0
 55 57  2  0
  5  8  1  0
 13 16  1  0
 33 35  1  0
 37 38  1  0
 50 54  1  0
 53 55  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  15  16
M  SAL   1  5  18  19  23  24  25
M  SBL   1  2  13  26
M  SDI   1  4   -3.6483    0.8690   -2.8310    0.8690
M  SDI   1  4    0.0310   -2.1517   -0.7690   -2.1517
M  END
> <Source_Id>
C00549

> <Synonyms>
RNA (poly(U))

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
RNA (poly(U))

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)C1OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)C2OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)N5C=CC(=O)NC5=O)N6C=CC(=O)NC6=O

> <MMDid>
931

> <Molecular_Formula>
C27H34N6O22P2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.120148

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.5793   -0.4172    0.0000 C   0  0
   -0.5793    0.4172    0.0000 C   0  0  2  0  0  0
   -2.0759   -1.2103    0.0000 O   0  0
    0.1379   -0.8414    0.0000 C   0  0  1  0  0  0
    0.1379    0.8276    0.0000 O   0  0
   -1.2966    0.8310    0.0000 C   0  0
   -2.7897   -1.6207    0.0000 C   0  0  2  0  0  0
    0.8552   -0.4172    0.0000 C   0  0  2  0  0  0
    0.1414   -1.6655    0.0000 O   0  0
    0.8552    0.4172    0.0000 C   0  0  2  0  0  0
   -1.2966    1.6552    0.0000 O   0  0
   -3.5034   -1.2069    0.0000 O   0  0
   -2.7897   -2.4552    0.0000 C   0  0  1  0  0  0
    1.5759   -0.8276    0.0000 O   0  0
    1.6759    0.6862    0.0000 O   0  0
   -4.2276   -1.6207    0.0000 C   0  0  1  0  0  0
   -3.5034   -2.8759    0.0000 C   0  0  2  0  0  0
   -2.0724   -2.8655    0.0000 O   0  0
    2.8759    1.6000    0.0000 C   0  0
   -4.2276   -2.4552    0.0000 C   0  0  2  0  0  0
   -4.9414   -1.2069    0.0000 C   0  0
   -3.5034   -3.7000    0.0000 O   0  0
    2.8759    2.4310    0.0000 C   0  0  2  0  0  0
    3.6034    1.1793    0.0000 C   0  0  1  0  0  0
   -4.9448   -2.8655    0.0000 O   0  0
   -4.9414   -0.3759    0.0000 O   0  0
    3.6034    2.8448    0.0000 O   0  0
    2.1621    2.8483    0.0000 C   0  0
    4.3138    1.6000    0.0000 C   0  0  2  0  0  0
    3.5828    0.3828    0.0000 O   0  0
    4.3138    2.4310    0.0000 C   0  0  1  0  0  0
    2.1621    3.6724    0.0000 O   0  0
    5.0138    1.2241    0.0000 O   0  0
    5.0138    2.8793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 27 31  1  0
 28 32  1  0
 29 33  1  6
 31 34  1  6
  8 10  1  0
 17 20  1  0
 29 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   4   5   6   8   9  10  11  14  15
M  SBL   1  2   2  18
M  SDI   1  4   -1.2000   -1.2517   -1.2000   -0.3310
M  SDI   1  4    2.3793    1.6172    2.3793    0.7000
M  END
> <Source_Id>
C00551
C01379

> <Synonyms>
beta-D-Glucan
 beta-Glucan
Glucan

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-D-Glucan

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2[C@H](O)[C@@H](O)[C@H](OC3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
932

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   22.2569  -15.4681    0.0000 C   0  0
   22.2569  -16.8719    0.0000 C   0  0
   22.2569  -14.0711    0.0000 C   0  0
   20.8597  -15.4681    0.0000 O   0  0
   22.2569  -18.2689    0.0000 C   0  0
   20.8597  -16.8719    0.0000 O   0  0
   23.4737  -13.3693    0.0000 O   0  0
   21.0464  -13.3693    0.0000 O   0  0
   21.0464  -18.9707    0.0000 O   0  0
   23.4737  -18.9707    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C00552
C00898
D-TARTRATE
MESO-TARTRATE
TARTRATE
DB01694

> <Synonyms>
meso-Tartaric acid
 meso-Tartrate
(R,R)-Tartaric acid
 (R,R)-Tartrate
 L-Tartaric acid
 Tartaric acid
 Tartrate
 2,3-Dihydroxybutanedioic acid
 (2R,3R)-Tartaric acid
 (+)-Tartaric acid
D-tartrate
meso-tartrate
L-tartrate
D-tartaric acid

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
meso-Tartaric acid

> <Canonical_Smiles>
OC(C(O)C(=O)O)C(=O)O

> <MMDid>
933

> <Molecular_Formula>
C4H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.01644

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   25.0458  -20.1769    0.0000 C   0  0  1  0  0  0
   26.2689  -19.4659    0.0000 C   0  0  2  0  0  0
   23.8418  -19.4659    0.0000 C   0  0
   25.0458  -21.5030    0.0000 C   0  0
   26.2689  -18.0570    0.0000 C   0  0
   27.4795  -20.1641    0.0000 O   0  0
   23.8418  -18.0570    0.0000 C   0  0
   23.8355  -22.1946    0.0000 C   0  0
   26.2498  -22.2011    0.0000 C   0  0
   25.0458  -17.3589    0.0000 C   0  0  1  0  0  0
   25.0458  -15.8993    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  1
  7 10  1  0
M  END
> <Source_Id>
C00553
LMPR0102090003

> <Synonyms>
(+)-Neomenthol
LMPR0102090003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Neomenthol

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O

> <MMDid>
934

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.1966  -17.0266    0.0000 C   0  0
   19.9953  -17.7167    0.0000 C   0  0
   22.4173  -17.7167    0.0000 C   0  0
   21.1903  -15.6334    0.0000 C   0  0
   19.9953  -19.1226    0.0000 C   0  0
   22.4173  -19.1226    0.0000 C   0  0
   22.3980  -14.9369    0.0000 O   0  0
   21.1966  -19.8383    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C00556
C03485
HMDB03119
D00077

> <Synonyms>
Benzyl alcohol
 alpha-Hydroxytoluene
 Benzenemethanol
 Phenylmethanol
 Phenylcarbinol
 Hydroxymethylbenzene
Aromatic primary alcohol
Benzyl alcohol
Benzyl alcohol (JP15/NF/INN)

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Benzyl alcohol

> <Canonical_Smiles>
OCc1ccccc1

> <MMDid>
935

> <Molecular_Formula>
C7H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.057515

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   22.1200  -15.8892    0.0000 C   0  0
   21.0418  -16.5200    0.0000 C   0  0
   23.1982  -16.5200    0.0000 C   0  0
   22.1143  -14.6446    0.0000 O   0  0
   21.0418  -17.7702    0.0000 C   0  0
   23.1982  -17.7702    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C00557
CYCLOPENTANONE

> <Synonyms>
Cyclopentanone
cyclopentanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyclopentanone

> <Canonical_Smiles>
O=C1CCCC1

> <MMDid>
936

> <Molecular_Formula>
C5H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.057515

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
    0.6862    0.1793    0.0000 C   0  0  3  0  0  0
    0.4379   -0.5828    0.0000 C   0  0  2  0  0  0
    0.0034    0.6724    0.0000 O   0  0
    1.2655    0.7655    0.0000 C   0  0
    1.4379   -0.0966    0.0000 O   0  0
   -0.3931   -0.5828    0.0000 C   0  0  2  0  0  0
    0.9207   -1.2552    0.0000 O   0  0
   -0.6586    0.1966    0.0000 C   0  0  1  0  0  0
    2.0172    0.4207    0.0000 O   0  0
   -0.8759   -1.2586    0.0000 O   0  0
   -1.4448    0.4379    0.0000 C   0  0
   -1.9414   -0.2207    0.0000 O   0  0
   -1.4552    1.3276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  1
  8 11  1  1
 11 12  1  0
 11 13  2  0
  6  8  1  0
M  END
> <Source_Id>
C00558

> <Synonyms>
D-Tagaturonate
 D-Tagaturonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Tagaturonate

> <Canonical_Smiles>
OCC1(O)O[C@@H]([C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
937

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    0.1586    0.3931    0.0000 N   0  0
    0.7862   -0.0414    0.0000 C   0  0
   -0.6000    0.1483    0.0000 C   0  0  2  0  0  0
    0.4414    1.2172    0.0000 C   0  0
    1.5172    0.4931    0.0000 C   0  0
    0.8655   -0.8793    0.0000 N   0  0
   -1.2690    0.6483    0.0000 O   0  0
   -0.8552   -0.5897    0.0000 C   0  0
    1.2966    1.2138    0.0000 N   0  0
    2.2586    0.1690    0.0000 C   0  0
    1.6483   -1.2276    0.0000 C   0  0
   -1.9207    0.1828    0.0000 C   0  0  1  0  0  0
   -1.6724   -0.5897    0.0000 C   0  0  1  0  0  0
    2.3517   -0.7069    0.0000 N   0  0
    2.9103    0.6517    0.0000 N   0  0
   -2.6897    0.4241    0.0000 C   0  0
   -1.9310   -1.3655    0.0000 O   0  0
   -3.2966   -0.1345    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C00559
HMDB00101

> <Synonyms>
Deoxyadenosine
 2'-Deoxyadenosine
Deoxyadenosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](CO)O3

> <MMDid>
938

> <Molecular_Formula>
C10H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.10184

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   21.5268  -16.1637    0.0000 C   0  0
   21.5268  -14.7744    0.0000 C   0  0
   20.3231  -16.8614    0.0000 C   0  0
   22.7495  -16.8614    0.0000 C   0  0
   22.7302  -14.0702    0.0000 C   0  0
   20.3166  -14.0765    0.0000 O   0  0
   20.3231  -18.2698    0.0000 C   0  0
   22.7495  -18.2698    0.0000 C   0  0
   23.9339  -13.3723    0.0000 N   0  0
   21.5268  -18.9805    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  3  0
  7 10  2  0
  8 10  1  0
M  END
> <Source_Id>
C00561

> <Synonyms>
Mandelonitrile
 Benzaldehyde cyanohydrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mandelonitrile

> <Canonical_Smiles>
OC(C#N)c1ccccc1

> <MMDid>
939

> <Molecular_Formula>
C8H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.052764

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    3.7207    0.3759    0.0000 C   0  0
    2.9931    0.0517    0.0000 C   0  0
    4.2448   -0.2138    0.0000 C   0  0
    3.9655    1.1241    0.0000 C   0  0
    2.3069    0.4483    0.0000 C   0  0
    3.0793   -0.7379    0.0000 C   0  0
    3.8552   -0.9000    0.0000 N   0  0
    5.0207   -0.0552    0.0000 C   0  0
    4.7414    1.2897    0.0000 C   0  0
    2.3103    1.2448    0.0000 C   0  0  2  0  0  0
    5.2655    0.7000    0.0000 C   0  0
    0.8621    1.2586    0.0000 N   0  0
    2.3069    2.0448    0.0000 C   0  0
    0.1759    0.8621    0.0000 C   0  0
    2.9966    2.4414    0.0000 O   0  0
    1.7069    2.5759    0.0000 O   0  0
    0.1759    0.0621    0.0000 C   0  0  2  0  0  0
   -0.4931    1.4345    0.0000 O   0  0
   -1.1724    0.0621    0.0000 N   0  0
    0.1759   -0.7379    0.0000 C   0  0
   -1.9621    0.0621    0.0000 P   0  0
    0.8621   -1.1345    0.0000 C   0  0
   -2.7655    0.0586    0.0000 O   0  0
   -1.9655    0.8621    0.0000 O   0  0
   -1.9621   -0.7379    0.0000 O   0  0
    0.8621   -1.9345    0.0000 C   0  0
    1.5552   -0.7379    0.0000 C   0  0
   -3.4517   -0.3414    0.0000 C   0  0  1  0  0  0
   -3.4517   -1.1310    0.0000 C   0  0  1  0  0  0
   -4.1517    0.0586    0.0000 O   0  0
   -4.1517   -1.5379    0.0000 C   0  0  1  0  0  0
   -2.7655   -1.5379    0.0000 O   0  0
   -4.8448   -0.3414    0.0000 C   0  0  2  0  0  0
   -4.8448   -1.1310    0.0000 C   0  0  2  0  0  0
   -4.1517   -2.3345    0.0000 O   0  0
   -5.5241    0.0586    0.0000 C   0  0
   -5.5241   -1.5379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  1
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 17 19  1  1
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 28 23  1  1
 28 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  0
 31 34  1  0
 31 35  1  6
 33 36  1  6
 34 37  1  1
  6  7  1  0
  9 11  1  0
 33 34  1  0
M  END
> <Source_Id>
C00563

> <Synonyms>
Phosphoramidon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phosphoramidon

> <Canonical_Smiles>
CC(C)C[C@@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O

> <MMDid>
940

> <Molecular_Formula>
C23H34N3O10P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.198184

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1200  -15.8200    0.0000 N   0  0
   23.3299  -15.1185    0.0000 C   0  0
   20.9101  -15.1185    0.0000 C   0  0
   22.1200  -17.2929    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C00565
C04629
HMDB00906
TRIMETHYLAMINE

> <Synonyms>
Trimethylamine
 (CH3)3N
 N,N-Dimethylmethanamine
Trimethylamine(alkyl-substituted derivatives)
Trimethylamine
trimethylamine

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Trimethylamine

> <Canonical_Smiles>
CN(C)C

> <MMDid>
941

> <Molecular_Formula>
C3H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.073499

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
    0.0207    2.8759    0.0000 N   0  0
   -0.2793    1.6103    0.0000 C   0  0  2  0  0  0
   -1.2552    2.8759    0.0000 C   0  0
    0.0241    3.6138    0.0000 C   0  0
   -0.8828    2.0448    0.0000 O   0  0
   -0.5034    0.9241    0.0000 C   0  0  1  0  0  0
   -1.2552    3.6138    0.0000 C   0  0
   -1.8931    2.5035    0.0000 N   0  0
   -0.6138    3.9862    0.0000 N   0  0
   -1.4793    1.6207    0.0000 C   0  0  1  0  0  0
   -1.2483    0.9241    0.0000 C   0  0  1  0  0  0
   -0.0724    0.3345    0.0000 O   0  0
   -1.8931    3.9793    0.0000 C   0  0
   -2.5241    2.8759    0.0000 C   0  0
   -2.1621    1.8345    0.0000 C   0  0
   -1.6207    0.4000    0.0000 O   0  0
   -2.5241    3.6138    0.0000 N   0  0
   -1.8966    4.7103    0.0000 N   0  0
   -3.1862    1.3483    0.0000 O   0  0
   -2.3966    0.4069    0.0000 P   0  0
   -4.3241    1.3483    0.0000 P   0  0
   -2.3414    1.1000    0.0000 O   0  0
   -3.0414    0.4138    0.0000 O   0  0
   -2.4035   -0.3276    0.0000 O   0  0
   -4.3241   -0.1931    0.0000 O   0  0
   -4.3172    2.0862    0.0000 O   0  0
   -5.0966    1.3448    0.0000 O   0  0
   -4.3207   -1.6828    0.0000 P   0  0
   -3.4793   -1.6862    0.0000 O   0  0
   -4.3310   -2.5448    0.0000 O   0  0
   -5.0517   -1.6897    0.0000 O   0  0
   -2.9310   -1.3035    0.0000 C   0  0
   -2.3000   -1.6690    0.0000 C   0  0
   -1.6655   -1.3035    0.0000 C   0  0
   -2.3069   -2.3172    0.0000 C   0  0
   -2.3138   -0.9138    0.0000 C   0  0
   -1.0345   -1.6690    0.0000 C   0  0
   -1.6655   -0.5724    0.0000 O   0  0
   -0.4034   -1.3035    0.0000 N   0  0
   -1.0345   -2.3966    0.0000 O   0  0
    0.2276   -1.6690    0.0000 C   0  0
    0.8621   -1.3035    0.0000 C   0  0
    1.4931   -1.6690    0.0000 C   0  0
    2.1241   -1.3035    0.0000 N   0  0
    1.4931   -2.3966    0.0000 O   0  0
    2.7552   -1.6690    0.0000 C   0  0
    3.3897   -1.3035    0.0000 C   0  0
    4.0172   -1.6724    0.0000 S   0  0
    4.6483   -1.3069    0.0000 C   0  0
    5.2828   -1.6724    0.0000 C   0  0
    4.6483   -0.5759    0.0000 O   0  0
    5.9138   -1.3069    0.0000 C   0  0  2  0  0  0
    6.2172   -1.8724    0.0000 C   0  0
    6.5448   -0.9414    0.0000 C   0  0
    5.5690   -0.4897    0.0000 O   0  0
    5.9241   -2.4931    0.0000 C   0  0
    7.1793   -1.3069    0.0000 O   0  0
    6.5483   -0.2103    0.0000 O   0  0
    6.2690   -3.1345    0.0000 O   0  0
    5.2241   -2.5207    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  6
 52 54  1  0
 52 55  1  1
 53 56  1  0
 54 57  1  0
 54 58  2  0
 56 59  1  0
 56 60  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00566

> <Synonyms>
(3S)-Citryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-Citryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC(=O)O)C(=O)O

> <MMDid>
942

> <Molecular_Formula>
C27H42N7O22P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
941.131655

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   28.0474  -18.1861    0.0000 C   0  0  2  0  0  0
   28.9098  -15.9050    0.0000 N   0  0
   26.9286  -17.3675    0.0000 O   0  0
   27.6412  -19.4612    0.0000 C   0  0  1  0  0  0
   27.7224  -15.2114    0.0000 C   0  0
   30.1036  -15.2364    0.0000 C   0  0
   25.8288  -18.1613    0.0000 C   0  0  1  0  0  0
   26.2600  -19.4612    0.0000 C   0  0  1  0  0  0
   28.4411  -20.5548    0.0000 O   0  0
   27.7286  -13.8551    0.0000 N   0  0
   26.5474  -15.8863    0.0000 O   0  0
   30.1036  -13.8551    0.0000 C   0  0
   24.5351  -17.7613    0.0000 C   0  0
   25.4786  -20.5673    0.0000 O   0  0
   28.9161  -13.1677    0.0000 C   0  0
   23.1725  -17.7613    0.0000 O   0  0
   28.9161  -11.8052    0.0000 N   0  0
   21.8164  -17.7613    0.0000 P   0  0
   20.4538  -17.7613    0.0000 O   0  0
   21.8164  -19.1937    0.0000 O   0  0
   21.8164  -16.4050    0.0000 O   0  0
   19.0852  -17.7613    0.0000 P   0  0
   17.7290  -17.7613    0.0000 O   0  0
   19.0789  -19.1937    0.0000 O   0  0
   19.0852  -16.4050    0.0000 O   0  0
   16.5478  -17.0800    0.0000 C   0  0
   15.3728  -17.7613    0.0000 C   0  0
   14.1978  -17.0800    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00570
HMDB01564

> <Synonyms>
CDP-ethanolamine
CDP-Ethanolamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
CDP-ethanolamine

> <Canonical_Smiles>
NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
943

> <Molecular_Formula>
C11H20N4O11P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.060385

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   22.1137  -15.4466    0.0000 C   0  0
   20.9122  -16.1433    0.0000 C   0  0
   23.3343  -16.1433    0.0000 C   0  0
   22.1137  -14.0598    0.0000 N   0  0
   20.9122  -17.5492    0.0000 C   0  0
   23.3343  -17.5492    0.0000 C   0  0
   22.1137  -18.2586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C00571

> <Synonyms>
Cyclohexylamine
 Cyclohexanamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohexylamine

> <Canonical_Smiles>
NC1CCCCC1

> <MMDid>
944

> <Molecular_Formula>
C6H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.104799

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.6586    0.5828    0.0000 N   0  0
   -0.1000    0.3379    0.0000 C   0  0  1  0  0  0
    1.2897    0.1483    0.0000 C   0  0
    0.9414    1.4069    0.0000 C   0  0
   -0.3517   -0.4000    0.0000 C   0  0  1  0  0  0
   -0.7724    0.8414    0.0000 O   0  0
    2.0172    0.6828    0.0000 C   0  0
    1.3690   -0.6897    0.0000 N   0  0
    1.7966    1.4034    0.0000 N   0  0
   -1.1690   -0.4000    0.0000 C   0  0  1  0  0  0
    0.0345   -1.0724    0.0000 O   0  0
   -1.4207    0.3724    0.0000 C   0  0  1  0  0  0
    2.7552    0.3586    0.0000 C   0  0
    2.1483   -1.0379    0.0000 C   0  0
   -1.7517   -0.9793    0.0000 O   0  0
   -2.2069    0.6310    0.0000 C   0  0
    2.8517   -0.5172    0.0000 N   0  0
    3.4069    0.8448    0.0000 N   0  0
   -2.6483   -0.7276    0.0000 P   0  0
   -2.8207    0.0793    0.0000 O   0  0
   -2.6552   -1.5552    0.0000 O   0  0
   -3.3690   -0.3138    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 19 20  1  0
M  END
> <Source_Id>
C00575
HMDB00058

> <Synonyms>
3',5'-Cyclic AMP
 Cyclic adenylic acid
 Cyclic AMP
 Adenosine 3',5'-phosphate
 cAMP
Cyclic AMP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3',5'-Cyclic AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O

> <MMDid>
945

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.1792  -17.5279    0.0000 C   0  0
   21.5937  -16.3632    0.0000 N   0  3
   23.3555  -17.5332    0.0000 C   0  0
   23.0573  -15.2579    0.0000 C   0  0
   20.3144  -17.2631    0.0000 C   0  0
   20.8836  -14.9705    0.0000 C   0  0
   23.9518  -16.5087    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C00576
HMDB01252
BETAINE-ALDEHYDE-HYDRATE
BETAINE_ALDEHYDE
C00576
M_betald_c
M_betald_m
DB04401

> <Synonyms>
Betaine aldehyde
Betaine aldehyde
betaine aldehyde hydrate
betaine aldehyde
Betaine aldehyde
Betaine aldehyde
Betaine aldehyde
[Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Betaine aldehyde

> <Canonical_Smiles>
C[N+](C)(C)CC=O

> <MMDid>
946

> <Molecular_Formula>
C5H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
102.092438

$$$$

  SciTegic01210910582D

  6  5  0  0  1  0            999 V2000
    0.2069    0.1207    0.0000 C   0  0  2  0  0  0
   -0.2103   -0.5966    0.0000 C   0  0
   -0.2034    0.8379    0.0000 C   0  0
    1.0345    0.1172    0.0000 O   0  0
    0.2000   -1.3172    0.0000 O   0  0
   -1.0310    0.8414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  2  0
M  END
> <Source_Id>
C00577
C00577
M_glyald_c

> <Synonyms>
D-Glyceraldehyde
D-Glyceraldehyde
D-Glyceraldehyde

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glyceraldehyde

> <Canonical_Smiles>
OC[C@@H](O)C=O

> <MMDid>
947

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   20.9079  -16.8785    0.0000 C   0  0
   19.7016  -16.1891    0.0000 C   0  0
   22.1079  -16.1891    0.0000 C   0  0
   19.7016  -14.7977    0.0000 C   0  0
   18.5017  -16.8785    0.0000 S   0  0
   23.3078  -16.8785    0.0000 C   0  0
   18.5017  -14.1021    0.0000 C   0  0
   24.5141  -16.1891    0.0000 C   0  0
   17.2954  -14.7977    0.0000 S   0  0
   25.7141  -16.8785    0.0000 C   0  0
   26.9522  -15.9912    0.0000 N   0  0
   25.7141  -18.4099    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00579
HMDB00985
HMDB06879
HMDB06948
DIHYDROLIPOAMIDE

> <Synonyms>
Dihydrolipoamide
 Dihydrothioctamide
Dihydrolipoamide
Dihydrolipoamide E
Dihydrolipoamide
dihydrolipoamide

> <Source>
KEGG_Compound
HMDB
HMDB
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydrolipoamide

> <Canonical_Smiles>
NC(=O)CCCCC(S)CCS

> <MMDid>
948

> <Molecular_Formula>
C8H17NOS2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.075156

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.1200  -16.6340    0.0000 S   0  0
   20.9021  -15.8044    0.0000 C   0  0
   23.4015  -15.7915    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C00580
HMDB02303
CPD-7670

> <Synonyms>
Dimethyl sulfide
 Methyl sulfide
 Methyl thioether
Dimethylsulfide
dimethylsulfide

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dimethyl sulfide

> <Canonical_Smiles>
CSC

> <MMDid>
949

> <Molecular_Formula>
C2H6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.019021

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.9426  -15.8223    0.0000 C   0  0
   22.7253  -16.5177    0.0000 C   0  0
   25.1531  -16.5177    0.0000 O   0  0
   23.9426  -14.5584    0.0000 O   0  0
   21.7247  -15.8223    0.0000 N   0  0
   20.2974  -16.5177    0.0000 C   0  0
   20.2974  -17.9916    0.0000 N   0  0
   19.0869  -15.8223    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C00581
HMDB00128
C00581
M_gudac_c
DB02751

> <Synonyms>
Guanidinoacetate
 Guanidinoacetic acid
 Glycocyamine
 N-Amidinoglycine
 Guanidoacetic acid
Guanidoacetic acid
Guanidinoacetate
Guanidinoacetate
N-[Amino(Imino)Methyl]Glycine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Guanidinoacetate

> <Canonical_Smiles>
NC(=N)NCC(=O)O

> <MMDid>
950

> <Molecular_Formula>
C3H7N3O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.053827

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.3069    2.7310    0.0000 N   0  0
    0.0034    1.4621    0.0000 C   0  0  1  0  0  0
   -0.9724    2.7310    0.0000 C   0  0
    0.3069    3.4724    0.0000 C   0  0
   -0.2172    0.7724    0.0000 C   0  0  1  0  0  0
   -0.6034    1.9000    0.0000 O   0  0
   -0.9724    3.4724    0.0000 C   0  0
   -1.6138    2.3586    0.0000 N   0  0
   -0.3310    3.8448    0.0000 N   0  0
   -0.9655    0.7724    0.0000 C   0  0  1  0  0  0
    0.2103    0.1828    0.0000 O   0  0
   -1.1966    1.4724    0.0000 C   0  0  1  0  0  0
   -1.6138    3.8379    0.0000 C   0  0
   -2.2483    2.7310    0.0000 C   0  0
   -1.3414    0.2483    0.0000 O   0  0
   -1.8828    1.6862    0.0000 C   0  0
   -2.2483    3.4724    0.0000 N   0  0
   -1.6172    4.5690    0.0000 N   0  0
   -2.1207    0.2552    0.0000 P   0  0
   -2.8828    1.2138    0.0000 O   0  0
   -2.0621    0.9517    0.0000 O   0  0
   -2.8345    0.2379    0.0000 O   0  0
   -2.1241   -0.4828    0.0000 O   0  0
   -4.0517    1.2000    0.0000 P   0  0
   -4.0517   -0.3483    0.0000 O   0  0
   -4.0448    1.9414    0.0000 O   0  0
   -4.7862    1.1966    0.0000 O   0  0
   -4.0483   -1.8414    0.0000 P   0  0
   -3.2862   -1.8241    0.0000 O   0  0
   -4.0621   -2.7069    0.0000 O   0  0
   -4.7828   -1.8276    0.0000 O   0  0
   -2.6552   -1.4621    0.0000 C   0  0
   -2.0207   -1.8276    0.0000 C   0  0
   -1.3862   -1.4586    0.0000 C   0  0
   -2.0276   -2.4759    0.0000 C   0  0
   -2.0379   -1.0690    0.0000 C   0  0
   -0.7517   -1.8276    0.0000 C   0  0
   -1.3862   -0.7276    0.0000 O   0  0
   -0.1207   -1.4586    0.0000 N   0  0
   -0.7517   -2.5586    0.0000 O   0  0
    0.5138   -1.8276    0.0000 C   0  0
    1.1483   -1.4586    0.0000 C   0  0
    1.7828   -1.8241    0.0000 C   0  0
    2.4138   -1.4586    0.0000 N   0  0
    1.7828   -2.5586    0.0000 O   0  0
    3.0483   -1.8241    0.0000 C   0  0
    3.6828   -1.4586    0.0000 C   0  0
    4.3172   -1.8241    0.0000 S   0  0
    4.9517   -1.4586    0.0000 C   0  0
    5.5828   -1.8241    0.0000 C   0  0
    4.9517   -0.7276    0.0000 O   0  0
    6.2172   -1.4586    0.0000 C   0  0
    6.8517   -1.8241    0.0000 C   0  0
    6.2172   -0.7310    0.0000 C   0  0
    7.4897   -1.4621    0.0000 C   0  0
    6.8483   -0.3621    0.0000 C   0  0
    7.4828   -0.7276    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  2  0
 54 56  1  0
 55 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  2  0
M  END
> <Source_Id>
C00582

> <Synonyms>
Phenylacetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4

> <MMDid>
951

> <Molecular_Formula>
C29H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.15708

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   21.4977  -15.8200    0.0000 C   0  0
   22.7068  -15.1190    0.0000 C   0  0
   20.2823  -15.1190    0.0000 C   0  0
   21.4977  -17.3619    0.0000 O   0  0
   23.9156  -15.8200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
> <Source_Id>
C00583
HMDB01881
CPD-8891
PROPANE-1,2-DIOL
C00583
D00078
DB01839
DB02159
DB03457
DB04349

> <Synonyms>
Propane-1,2-diol
 1,2-Propanediol
 Propylene glycol
Propylene glycol
D-1,2-propanediol
L-1,2-propanediol
Propane-1,2-diol
Propylene glycol (JP15/USP)
 Propylene glycol (TN)
1,2-Propanediol
R-1,2-Propanediol
2,3-Propandiol
S-1,2-Propanediol

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
Edinburgh_SBML
KEGG_Drug
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
Propane-1,2-diol

> <Canonical_Smiles>
CC(O)CO

> <MMDid>
952

> <Molecular_Formula>
C3H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.05243

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   26.1950  -14.5606    0.0000 C   0  0  2  0  0  0
   26.1891  -15.9477    0.0000 C   0  0  2  0  0  0
   24.8718  -14.1409    0.0000 C   0  0
   27.6054  -13.1091    0.0000 C   0  0
   24.8951  -16.3732    0.0000 C   0  0  1  0  0  0
   27.3839  -16.8396    0.0000 C   0  0
   24.0733  -15.2657    0.0000 C   0  0
   24.4289  -12.7946    0.0000 O   0  0
   28.7943  -13.8085    0.0000 C   0  0
   24.4580  -17.7313    0.0000 O   0  0
   28.5729  -16.1577    0.0000 C   0  0
   30.1524  -13.8085    0.0000 C   0  0
   29.7561  -16.8396    0.0000 C   0  0  2  0  0  0
   31.3356  -13.1091    0.0000 C   0  0
   30.9509  -16.1577    0.0000 C   0  0
   29.7561  -18.2151    0.0000 O   0  0
   32.5128  -13.7911    0.0000 C   0  0
   32.1398  -16.8396    0.0000 C   0  0
   33.7019  -13.1034    0.0000 C   0  0
   33.3462  -16.1577    0.0000 C   0  0
   34.8850  -13.7794    0.0000 C   0  0
   34.5236  -16.8396    0.0000 C   0  0
   36.1031  -13.0625    0.0000 O   0  0
   34.8267  -15.1781    0.0000 O   0  0
   35.7242  -16.1577    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C00584
HMDB01220
LMFA03010003
DB00917

> <Synonyms>
Prostaglandin E2
 (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate
 (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
 Dinoprostone
Dinoprostone
LMFA03010003
Dinoprostone

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Prostaglandin E2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
953

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.3931    0.4552    0.0000 C   0  0  2  0  0  0
   -0.3931   -0.3793    0.0000 C   0  0  2  0  0  0
    0.3276    0.8655    0.0000 O   0  0
   -1.1069    0.8690    0.0000 C   0  0
    0.3276   -0.7931    0.0000 C   0  0  1  0  0  0
   -1.1069   -0.7931    0.0000 O   0  0
    1.0414    0.4552    0.0000 C   0  0  3  0  0  0
   -1.8241    0.4552    0.0000 O   0  0
    1.0414   -0.3793    0.0000 C   0  0
    0.3276   -1.6172    0.0000 O   0  0
    1.7586    0.8655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  7  9  1  0
M  END
> <Source_Id>
C00586

> <Synonyms>
2-Deoxy-D-glucose
 2-Deoxy-D-arabino-hexose
 D-arabino-2-Deoxyhexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-D-glucose

> <Canonical_Smiles>
OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O

> <MMDid>
954

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.3552    0.0414    0.0000 C   0  0
   -0.3552    0.4552    0.0000 C   0  0
    0.3552   -0.7828    0.0000 C   0  0
    1.0724    0.4517    0.0000 C   0  0
   -1.0724    0.0414    0.0000 C   0  0
   -0.3552   -1.1966    0.0000 C   0  0
    1.7862    0.0414    0.0000 O   0  0
    1.0724    1.2793    0.0000 O   0  0
   -1.0724   -0.7828    0.0000 C   0  0
   -1.7862    0.4552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
M  END
> <Source_Id>
C00587
HMDB02466

> <Synonyms>
3-Hydroxybenzoate
 m-Hydroxybenzoic acid
3-Hydroxybenzoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1cccc(O)c1

> <MMDid>
955

> <Molecular_Formula>
C7H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.031695

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   34.6105  -18.6546    0.0000 C   0  0
   34.6105  -20.0569    0.0000 C   0  0
   35.8249  -20.7580    0.0000 C   0  0
   37.0393  -20.0569    0.0000 C   0  0
   37.0393  -18.6546    0.0000 C   0  0
   35.8249  -17.9535    0.0000 C   0  0
   38.2724  -17.9424    0.0000 O   0  0
   38.2724  -16.5402    0.0000 C   0  0
   38.2724  -20.7690    0.0000 O   0  0
   33.3961  -17.9535    0.0000 C   0  0
   32.1987  -18.6450    0.0000 C   0  0
   31.0094  -17.9584    0.0000 C   0  0
   31.0094  -16.5584    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C00590

> <Synonyms>
Coniferyl alcohol
 Coniferol
 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coniferyl alcohol

> <Canonical_Smiles>
COc1cc(\C=C\CO)ccc1O

> <MMDid>
956

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.3655   -0.0552    0.0000 C   0  0
    0.5931   -0.0552    0.0000 S   0  0
   -1.0586    0.3448    0.0000 C   0  0
    0.5931    0.7414    0.0000 O   0  0
    0.5931   -0.8586    0.0000 O   0  0
    1.3931   -0.0552    0.0000 O   0  0
   -1.7483   -0.0552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  2  6  2  0
  3  7  2  0
M  END
> <Source_Id>
C00593
SULFOACETALDEHYDE

> <Synonyms>
Sulfoacetaldehyde
 2-Sulfoacetaldehyde
sulfoacetaldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sulfoacetaldehyde

> <Canonical_Smiles>
OS(=O)(=O)CC=O

> <MMDid>
957

> <Molecular_Formula>
C2H4O4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.983031

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.3586   -0.4138    0.0000 C   0  0
   -0.3552   -0.8310    0.0000 C   0  0
    0.3586    0.4172    0.0000 C   0  0
    1.0759   -0.8310    0.0000 O   0  0
   -1.0759   -0.4138    0.0000 C   0  0
   -0.3552    0.8276    0.0000 O   0  0
    1.0724    0.8276    0.0000 O   0  0
   -1.0793    0.4172    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
M  END
> <Source_Id>
C00596

> <Synonyms>
2-Hydroxy-2,4-pentadienoate
 cis-2-Hydroxypenta-2,4-dienoate
 Oxopent-4-enoate
 2-Oxopent-4-enoate
 2-Hydroxypenta-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-2,4-pentadienoate

> <Canonical_Smiles>
OC(=O)\C(=C/C=C)\O

> <MMDid>
958

> <Molecular_Formula>
C5H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.031695

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    1.4345   -0.1172    0.0000 P   0  0
    0.6241   -0.1138    0.0000 O   0  0
    2.2586   -0.1276    0.0000 O   0  0
    1.4483    0.6690    0.0000 O   0  0
    1.4241   -0.8897    0.0000 O   0  0
   -0.1069    0.3103    0.0000 C   0  0
   -0.8345   -0.1138    0.0000 C   0  0
   -1.5621    0.3103    0.0000 C   0  0
   -0.8345   -0.9586    0.0000 O   0  0
   -2.2931   -0.1138    0.0000 O   0  0
   -1.5621    1.1517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C00597
HMDB00807
G3P
DB04510

> <Synonyms>
3-Phospho-DL-glycerate
 DL-Glycerate 3-phosphate
 3-Phosphoglycerate
3-Phosphoglyceric acid
3-phosphoglycerate
3-Phosphoglyceric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3-Phospho-DL-glycerate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(=O)O

> <MMDid>
959

> <Molecular_Formula>
C3H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.992942

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    0.2276   -0.2655    0.0000 C   0  0  1  0  0  0
   -0.4793   -0.6862    0.0000 C   0  0  1  0  0  0
    0.2207    0.5586    0.0000 C   0  0  1  0  0  0
    1.0069   -0.5138    0.0000 C   0  0
   -1.2000   -0.2793    0.0000 C   0  0  1  0  0  0
   -0.4724   -1.5172    0.0000 C   0  0
    1.0000    0.8103    0.0000 C   0  0  2  0  0  0
   -0.4966    0.9586    0.0000 C   0  0
    0.3586    1.3724    0.0000 C   0  0
    1.4724    0.1517    0.0000 C   0  0
   -1.9103   -0.6966    0.0000 C   0  0  2  0  0  0
   -1.2069    0.5448    0.0000 C   0  0
   -1.2000   -1.9448    0.0000 C   0  0
    1.2724    1.6035    0.0000 C   0  0  1  0  0  0
   -1.9103   -1.5241    0.0000 C   0  0
   -2.6207   -0.2793    0.0000 C   0  0
   -1.9103    0.1276    0.0000 C   0  0
    2.0793    1.7552    0.0000 C   0  0
    0.7345    2.2241    0.0000 C   0  0
   -2.6207   -1.9448    0.0000 C   0  0
   -3.3345   -0.6862    0.0000 C   0  0
    2.6138    1.1310    0.0000 C   0  0
   -3.3345   -1.5379    0.0000 C   0  0
    3.4103    1.2793    0.0000 C   0  0
   -4.0552   -1.9793    0.0000 O   0  0
    3.9448    0.6517    0.0000 C   0  0
    3.6517   -0.1207    0.0000 C   0  0
    4.7517    0.8000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  2  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C00599
LMST01010015

> <Synonyms>
Cholest-4-en-3-one
 Cholestenone
 4-Cholesten-3-one
LMST01010015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cholest-4-en-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
960

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   10.9022   -8.1402    0.0000 C   0  0  2  0  0  0
   11.6252   -8.5532    0.0000 N   0  0
   10.9091   -7.3105    0.0000 C   0  0
   10.1830   -8.5541    0.0000 O   0  0
   12.3411   -8.1311    0.0000 C   0  0
   11.6283   -6.9008    0.0000 O   0  0
   10.1932   -6.8899    0.0000 O   0  0
   12.3359   -7.3037    0.0000 N   0  0
   13.0627   -8.5401    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00603
HMDB01005

> <Synonyms>
(-)-Ureidoglycolate
 (S)-Ureidoglycolate
(S)-Ureidoglycolic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Ureidoglycolate

> <Canonical_Smiles>
NC(=O)N[C@@H](O)C(=O)O

> <MMDid>
961

> <Molecular_Formula>
C3H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.032758

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   21.4753  -16.5769    0.0000 C   0  0
   22.6839  -15.8746    0.0000 C   0  0
   21.4753  -17.9692    0.0000 C   0  0
   20.2729  -15.8935    0.0000 N   0  0
   23.8990  -16.5706    0.0000 C   0  0
   22.6713  -14.4634    0.0000 N   0  0
   22.6903  -18.6715    0.0000 C   0  0
   20.2729  -18.6715    0.0000 C   0  0
   19.0770  -16.5769    0.0000 C   0  0
   23.9116  -17.9754    0.0000 C   0  0
   25.1202  -15.8619    0.0000 C   0  0
   23.8927  -13.7546    0.0000 C   0  0
   19.0770  -17.9692    0.0000 C   0  0
   25.1267  -14.4507    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  2  0
 11 14  2  0
  7 10  2  0
  9 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C00604
O-PHENANTHROLINE
DB02365

> <Synonyms>
1,10-Phenanthroline
 o-Phenanthroline
o-phenanthroline
1,10-Phenanthroline

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
1,10-Phenanthroline

> <Canonical_Smiles>
c1cnc2c(c1)ccc3cccnc23

> <MMDid>
962

> <Molecular_Formula>
C12H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.068748

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   -0.3172   -0.0931    0.0000 C   0  0  1  0  0  0
    0.3966    0.3207    0.0000 C   0  0
   -1.0310    0.3207    0.0000 C   0  0
   -0.3172   -0.9172    0.0000 N   0  0
    1.1103   -0.0931    0.0000 S   0  0
   -1.7448   -0.0931    0.0000 O   0  0
   -1.0310    1.1448    0.0000 O   0  0
    1.8276    0.3207    0.0000 O   0  0
    1.1103   -0.9172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
  5  9  2  0
M  END
> <Source_Id>
C00606
HMDB00996

> <Synonyms>
3-Sulfino-L-alanine
 L-Cysteinesulfinic acid
 3-Sulphino-L-alanine
 3-Sulfinoalanine
3-Sulfinoalanine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Sulfino-L-alanine

> <Canonical_Smiles>
N[C@@H](CS(=O)=O)C(=O)O

> <MMDid>
963

> <Molecular_Formula>
C3H6NO4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.001755

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   23.2890  -14.8852    0.0000 C   0  0  2  0  0  0
   23.2890  -13.4680    0.0000 C   0  0  2  0  0  0
   24.4997  -15.6001    0.0000 C   0  0  1  0  0  0
   22.0982  -15.5598    0.0000 O   0  0
   24.4997  -12.7724    0.0000 O   0  0
   22.0780  -12.7724    0.0000 C   0  0
   25.7302  -14.8852    0.0000 C   0  0  2  0  0  0
   24.4997  -17.0044    0.0000 O   0  0
   20.8872  -16.2618    0.0000 C   0  0  2  0  0  0
   25.7302  -13.4680    0.0000 C   0  0  2  0  0  0
   20.8606  -13.4680    0.0000 O   0  0
   27.0175  -15.6572    0.0000 N   0  0
   19.6633  -15.5662    0.0000 O   0  0
   20.8872  -17.6790    0.0000 C   0  0  1  0  0  0
   26.9410  -12.7661    0.0000 O   0  0
   27.0175  -17.0550    0.0000 C   0  0
   18.4460  -16.2618    0.0000 C   0  0  1  0  0  0
   19.6633  -18.3939    0.0000 C   0  0  2  0  0  0
   22.1045  -18.3810    0.0000 O   0  0
   28.1648  -17.7506    0.0000 C   0  0
   25.8765  -17.7571    0.0000 O   0  0
   18.4460  -17.6790    0.0000 C   0  0  1  0  0  0
   17.2350  -15.5662    0.0000 C   0  0
   19.6570  -19.7980    0.0000 O   0  0
   17.2287  -18.3746    0.0000 O   0  0
   16.0240  -16.2618    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  1
 12 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  6
 16 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  1  1
 18 24  1  1
 22 25  1  1
 23 26  1  0
  7 10  1  0
 18 22  1  0
M  END
> <Source_Id>
C00611
HMDB01542

> <Synonyms>
N-Acetyllactosamine
 beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine
 beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosamine
N-Acetyllactosamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyllactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

> <MMDid>
964

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    6.4755   -3.7630    0.0000 C   0  0
    6.4617   -4.5458    0.0000 C   0  0
    7.1238   -3.3837    0.0000 C   0  0
    5.8135   -3.3837    0.0000 O   0  0
    5.8169   -4.9079    0.0000 C   0  0
    7.1307   -4.9044    0.0000 O   0  0
    7.1204   -2.6389    0.0000 C   0  0
    7.7755   -3.7561    0.0000 C   0  0
    5.1548   -3.7665    0.0000 C   0  0
    5.1548   -4.5251    0.0000 C   0  0
    5.8169   -5.6561    0.0000 O   0  0
    7.8755   -4.9010    0.0000 S   0  0
    7.7652   -2.2596    0.0000 C   0  0
    8.4100   -3.4113    0.0000 C   0  0
    4.4962   -3.3941    0.0000 C   0  0
    4.4962   -4.9079    0.0000 C   0  0
    7.8755   -5.6493    0.0000 O   0  0
    8.6273   -4.9010    0.0000 O   0  0
    7.8755   -4.1492    0.0000 O   0  0
    8.4169   -2.6286    0.0000 C   0  0
    3.8480   -3.7665    0.0000 C   0  0
    3.8480   -4.5251    0.0000 C   0  0
    4.4962   -5.6596    0.0000 O   0  0
    9.0686   -2.2561    0.0000 O   0  0
    3.1997   -3.3941    0.0000 O   0  0
    9.1173   -3.8361    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  2  0
 12 19  2  0
 13 20  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 20 24  1  0
 21 25  1  0
  9 10  2  0
 14 20  2  0
 21 22  1  0
 14 26  1  0
M  END
> <Source_Id>
C00616
CPD-1822

> <Synonyms>
Quercetin 3-sulfate
quercetin 3-sulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-sulfate

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)OS(=O)(=O)O

> <MMDid>
965

> <Molecular_Formula>
C15H10O10S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.999471

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   32.2374  -28.2295    0.0000 C   0  0
   33.3121  -25.9916    0.0000 N   0  0
   31.1121  -27.4076    0.0000 O   0  0
   31.8328  -29.5127    0.0000 C   0  0  1  0  0  0
   32.1300  -25.2836    0.0000 C   0  0
   34.5259  -25.2836    0.0000 C   0  0
   30.0122  -28.1978    0.0000 C   0  0  1  0  0  0
   30.4609  -29.5127    0.0000 C   0  0  1  0  0  0
   32.6482  -30.6254    0.0000 O   0  0
   32.1300  -23.8926    0.0000 N   0  0
   30.9350  -25.9663    0.0000 O   0  0
   34.5259  -23.8926    0.0000 C   0  0
   28.7036  -27.7805    0.0000 C   0  0
   29.6517  -30.6316    0.0000 O   0  0
   33.3183  -23.2037    0.0000 C   0  0
   28.4128  -26.4403    0.0000 O   0  0
   33.3183  -22.0426    0.0000 O   0  0
   27.0345  -26.4341    0.0000 P   0  0
   25.6564  -26.4341    0.0000 O   0  0
   27.0345  -25.0622    0.0000 O   0  0
   27.0283  -27.8122    0.0000 O   0  0
   24.2846  -26.4341    0.0000 P   0  0
   22.9065  -26.4341    0.0000 O   0  0
   24.2846  -25.0622    0.0000 O   0  0
   24.2846  -27.8122    0.0000 O   0  0
   21.7180  -27.1230    0.0000 C   0  0  1  0  0  0
   20.5170  -26.4403    0.0000 O   0  0
   21.7180  -28.4949    0.0000 C   0  0  1  0  0  0
   19.3284  -27.1230    0.0000 C   0  0  1  0  0  0
   20.5170  -29.1903    0.0000 C   0  0  2  0  0  0
   22.9129  -29.1903    0.0000 O   0  0
   19.3284  -28.4949    0.0000 C   0  0  1  0  0  0
   18.1337  -26.4341    0.0000 C   0  0
   20.5170  -30.5622    0.0000 O   0  0
   18.1464  -29.1903    0.0000 O   0  0
   18.1400  -25.0622    0.0000 O   0  0
   16.9452  -27.1230    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  1
 33 36  1  0
 33 37  2  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C00617

> <Synonyms>
UDP-D-galacturonate
 UDPgalacturonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-D-galacturonate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@@H]([C@@H]1O)C(=O)O

> <MMDid>
966

> <Molecular_Formula>
C15H22N2O18P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.034292

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.1241    0.2207    0.0000 C   0  0
   -0.2828   -0.4966    0.0000 C   0  0  1  0  0  0
   -0.2931    0.9310    0.0000 C   0  0  1  0  0  0
    0.9517    0.2276    0.0000 O   0  0
    0.1379   -1.2069    0.0000 C   0  0  2  0  0  0
   -1.1069   -0.5034    0.0000 O   0  0
    0.1138    1.6483    0.0000 C   0  0
   -1.1172    0.9241    0.0000 O   0  0
   -0.2690   -1.9276    0.0000 C   0  0
    0.9621   -1.2000    0.0000 O   0  0
    0.9379    1.6552    0.0000 O   0  0
   -0.3069    2.3621    0.0000 O   0  0
    0.1483   -2.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C00618
HMDB06334

> <Synonyms>
3-Dehydro-L-gulonate
3-Dehydro-L-gulonate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Dehydro-L-gulonate

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(=O)O

> <MMDid>
967

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   22.2681  -16.1547    0.0000 C   0  0
   23.4743  -16.8457    0.0000 C   0  0
   21.0683  -16.8583    0.0000 C   0  0
   22.2555  -14.7539    0.0000 C   0  0
   24.6867  -16.1421    0.0000 C   0  0
   23.5056  -18.2341    0.0000 C   0  0
   21.0683  -18.2405    0.0000 C   0  0
   19.8746  -16.1736    0.0000 C   0  0
   21.0431  -15.2250    0.0000 C   0  0
   23.4679  -14.0503    0.0000 C   0  0
   24.6929  -14.7413    0.0000 C   0  0
   26.0122  -16.5693    0.0000 C   0  0
   22.2807  -18.9315    0.0000 C   0  0
   19.8746  -18.9376    0.0000 C   0  0
   18.6874  -16.8583    0.0000 C   0  0
   26.0248  -14.3141    0.0000 C   0  0
   24.6867  -13.3717    0.0000 C   0  0
   26.8351  -15.4575    0.0000 C   0  0
   18.6874  -18.2405    0.0000 C   0  0
   17.4999  -18.9125    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C00619

> <Synonyms>
3-Oxo-delta4-steroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-delta4-steroid

> <Canonical_Smiles>
CC12CCCC1C3CCC4=CC(=O)CCC4(C)C3CC2

> <MMDid>
968

> <Molecular_Formula>
C19H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.214015

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   26.0672  -19.7488    0.0000 C   0  0  2  0  0  0
   25.6426  -21.0679    0.0000 C   0  0  1  0  0  0
   24.9090  -18.9124    0.0000 O   0  0
   27.4055  -19.3243    0.0000 O   0  0
   24.2268  -21.0679    0.0000 C   0  0  1  0  0  0
   26.4725  -22.1941    0.0000 O   0  0
   23.7829  -19.7296    0.0000 C   0  0  1  0  0  0
   28.8019  -19.3177    0.0000 P   0  0
   23.4225  -22.2069    0.0000 O   0  0
   22.4574  -19.3177    0.0000 C   0  0
   30.1981  -19.3177    0.0000 O   0  0
   28.7954  -17.9150    0.0000 O   0  0
   28.8019  -20.7141    0.0000 O   0  0
   21.6143  -20.4245    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  1
  8 11  1  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
  5  7  1  0
M  END
> <Source_Id>
C00620
HMDB01489

> <Synonyms>
alpha-D-Ribose 1-phosphate
 Ribose 1-phosphate
 D-Ribose 1-phosphate
Ribose 1-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-D-Ribose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
969

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
    2.0103    0.1517    0.0000 C   0  0
    2.7207   -0.2586    0.0000 O   0  0
    1.2931   -0.2552    0.0000 C   0  0
    3.5448   -0.2586    0.0000 P   0  0
    0.5793    0.1621    0.0000 C   0  0
    4.3759   -0.2621    0.0000 O   0  0
    3.5414   -1.0862    0.0000 O   0  0
    3.5414    0.5655    0.0000 O   0  0
   -0.1345   -0.2517    0.0000 C   0  0
    0.5759    0.9862    0.0000 C   0  0
    5.1966   -0.2621    0.0000 P   0  0
   -0.9517    0.1655    0.0000 C   0  0
    6.0241   -0.2621    0.0000 O   0  0
    5.1966   -1.0828    0.0000 O   0  0
    5.1966    0.5655    0.0000 O   0  0
   -1.6621   -0.2517    0.0000 C   0  0
   -2.3759    0.1655    0.0000 C   0  0
   -3.0897   -0.2517    0.0000 C   0  0
   -2.3828    0.9897    0.0000 C   0  0
   -3.8621    0.1655    0.0000 C   0  0
   -4.5759   -0.2517    0.0000 C   0  0
   -5.2966    0.1655    0.0000 C   0  0
   -6.0138   -0.2517    0.0000 C   0  0
   -5.3000    0.9897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  12  16  17  18  19
M  SBL   1  2  11  19
M  SDI   1  4   -3.4897   -0.4138   -3.4897    0.3759
M  SDI   1  4   -0.5897    0.3759   -0.5897   -0.4138
M  END
> <Source_Id>
C00621

> <Synonyms>
Dolichyl diphosphate
 Dolichol diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolichyl diphosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
970

> <Molecular_Formula>
C15H30O7P2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.146679

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   20.9334  -15.8274    0.0000 C   0  0  2  0  0  0
   22.1432  -16.5224    0.0000 C   0  0
   19.7173  -16.5224    0.0000 N   0  0
   20.9334  -14.4247    0.0000 C   0  0
   23.3530  -15.8274    0.0000 C   0  0
   19.7173  -17.9251    0.0000 C   0  0
   22.1432  -13.7232    0.0000 O   0  0
   19.7173  -13.7232    0.0000 O   0  0
   24.5692  -16.5224    0.0000 C   0  0
   20.9334  -18.6266    0.0000 C   0  0
   18.5075  -18.6266    0.0000 O   0  0
   24.5692  -18.0651    0.0000 O   0  0
   25.7790  -15.8274    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C00624

> <Synonyms>
N-Acetyl-L-glutamate
 N-Acetyl-L-glutamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate

> <Canonical_Smiles>
CC(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
971

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.1200  -15.7976    0.0000 C   0  0
   23.3369  -16.4957    0.0000 C   0  0
   20.9096  -16.4957    0.0000 C   0  0
   22.1137  -14.4014    0.0000 C   0  0
   23.3369  -17.9047    0.0000 C   0  0
   24.5411  -15.7912    0.0000 O   0  0
   20.9096  -17.9047    0.0000 C   0  0
   23.3176  -13.7034    0.0000 O   0  0
   20.9031  -13.7097    0.0000 O   0  0
   22.1200  -18.6157    0.0000 C   0  0
   19.6989  -18.5901    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  7 10  2  0
M  END
> <Source_Id>
C00628
HMDB00152

> <Synonyms>
2,5-Dihydroxybenzoate
 Gentisic acid
 Hydroquinonecarboxylic acid
 Gentisate
Gentisic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,5-Dihydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1cc(O)ccc1O

> <MMDid>
972

> <Molecular_Formula>
C7H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.02661

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   22.2009  -15.5157    0.0000 C   0  0
   22.2009  -16.9162    0.0000 C   0  0
   22.2009  -14.1087    0.0000 C   0  0
   20.6648  -15.5220    0.0000 O   0  0
   22.2009  -18.3232    0.0000 C   0  0
   23.6402  -16.9226    0.0000 O   0  0
   22.2009  -12.7082    0.0000 C   0  0
   23.6014  -14.1087    0.0000 O   0  0
   22.2009  -19.7237    0.0000 C   0  0
   23.5885  -18.3297    0.0000 O   0  0
   20.9811  -12.0046    0.0000 O   0  0
   23.4143  -12.0046    0.0000 O   0  0
   21.1941  -20.3949    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C00629
C03342
C06473
C15673
CPD-377

> <Synonyms>
2-Dehydro-D-gluconate
2-Dehydro-D-galactonate
2-Keto-D-gluconic acid
 alpha-D-arabino-2-Hexulosonic acid
2-Dehydro-L-idonate
 2-Dehydro-L-idonic acid
 L-Sorbosonate
 L-Sorbosonic acid
 2-Keto-L-gulonate
 2-Keto-L-gulonic acid
 L-xylo-Hex-2-ulosonic acid
 L-Ketoidonate
 L-Ketoidonic acid
2-dehydro-D-gluconate

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-D-gluconate

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(=O)C(=O)O

> <MMDid>
973

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    0.8828    2.7552    0.0000 N   0  0
    0.5724    1.4517    0.0000 C   0  0  1  0  0  0
   -0.4276    2.7552    0.0000 C   0  0
    0.8828    3.5103    0.0000 C   0  0
    0.3448    0.7448    0.0000 C   0  0  1  0  0  0
   -0.0483    1.9000    0.0000 O   0  0
   -0.4276    3.5103    0.0000 C   0  0
   -1.0862    2.3690    0.0000 N   0  0
    0.2276    3.8931    0.0000 N   0  0
   -0.4207    0.7448    0.0000 C   0  0  1  0  0  0
    0.7862    0.1379    0.0000 O   0  0
   -0.6586    1.4621    0.0000 C   0  0  1  0  0  0
   -1.0862    3.8862    0.0000 C   0  0
   -1.7379    2.7552    0.0000 C   0  0
   -0.8069    0.2069    0.0000 O   0  0
   -1.3621    1.6828    0.0000 C   0  0
   -1.7379    3.5103    0.0000 N   0  0
   -1.0897    4.6379    0.0000 N   0  0
   -1.6035    0.2138    0.0000 P   0  0
   -2.4172    1.1793    0.0000 O   0  0
   -1.6241    0.9241    0.0000 O   0  0
   -2.3448    0.2000    0.0000 O   0  0
   -1.6103   -0.5414    0.0000 O   0  0
   -3.5828    1.1828    0.0000 P   0  0
   -3.5862   -0.4034    0.0000 O   0  0
   -3.5793    1.9414    0.0000 O   0  0
   -4.3793    1.1793    0.0000 O   0  0
   -3.5793   -1.9345    0.0000 P   0  0
   -2.7172   -1.9379    0.0000 O   0  0
   -3.5759   -2.8276    0.0000 O   0  0
   -4.3345   -1.9414    0.0000 O   0  0
   -2.1517   -1.5448    0.0000 C   0  0
   -1.5035   -1.9172    0.0000 C   0  0
   -0.8552   -1.5448    0.0000 C   0  0
   -1.5103   -2.5862    0.0000 C   0  0
   -1.5207   -1.1448    0.0000 C   0  0
   -0.2034   -1.9172    0.0000 C   0  0
   -0.8552   -0.7931    0.0000 O   0  0
    0.4448   -1.5448    0.0000 N   0  0
   -0.2034   -2.6690    0.0000 O   0  0
    1.0966   -1.9172    0.0000 C   0  0
    1.7448   -1.5448    0.0000 C   0  0
    2.3931   -1.9172    0.0000 C   0  0
    3.0448   -1.5448    0.0000 N   0  0
    2.3931   -2.6690    0.0000 O   0  0
    3.6931   -1.9172    0.0000 C   0  0
    4.3414   -1.5414    0.0000 C   0  0
    4.9897   -1.9207    0.0000 S   0  0
    5.6414   -1.5517    0.0000 C   0  0
    6.2897   -1.9276    0.0000 C   0  0
    5.6448   -0.8000    0.0000 O   0  0
    6.2828   -2.6793    0.0000 C   0  0
    6.9414   -1.5586    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00630
HMDB01088

> <Synonyms>
2-Methylpropanoyl-CoA
 2-Methylpropionyl-CoA
 Isobutyryl-CoA
Butyryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylpropanoyl-CoA

> <Canonical_Smiles>
CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
974

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.0586   -1.0828    0.0000 P   0  0
    0.0724   -0.2966    0.0000 O   0  0
   -0.7552   -1.0828    0.0000 O   0  0
    0.8862   -1.0966    0.0000 O   0  0
    0.0483   -1.8621    0.0000 O   0  0
    0.0724    0.5517    0.0000 C   0  0  1  0  0  0
   -0.6621    0.9759    0.0000 C   0  0
    0.8034    0.9759    0.0000 C   0  0
   -1.3966    0.5517    0.0000 O   0  0
   -0.6621    1.8207    0.0000 O   0  0
    1.5379    0.5517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
M  END
> <Source_Id>
C00631
HMDB03391

> <Synonyms>
2-Phospho-D-glycerate
 D-Glycerate 2-phosphate
2-Phospho-D-glyceric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Phospho-D-glycerate

> <Canonical_Smiles>
OC[C@@H](OP(=O)(O)O)C(=O)O

> <MMDid>
975

> <Molecular_Formula>
C3H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.992942

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.0724    0.5483    0.0000 C   0  0
   -0.7241    0.1724    0.0000 C   0  0
    0.5862    0.1724    0.0000 C   0  0
   -0.0759    1.2966    0.0000 C   0  0
   -0.7241   -0.5862    0.0000 C   0  0
    0.5862   -0.5862    0.0000 C   0  0
    0.5724    1.6724    0.0000 O   0  0
   -0.0724   -0.9690    0.0000 C   0  0
   -0.0759   -1.7207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C00633
4-HYDROXYBENZALDEHYDE
DB03560

> <Synonyms>
4-Hydroxybenzaldehyde
 p-Hydroxybenzaldehyde
4-hydroxybenzaldehyde
P-Hydroxybenzaldehyde

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Hydroxybenzaldehyde

> <Canonical_Smiles>
Oc1ccc(C=O)cc1

> <MMDid>
976

> <Molecular_Formula>
C7H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.03678

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.2635  -15.4750    0.0000 C   0  0  1  0  0  0
   21.0667  -14.7884    0.0000 O   0  0
   22.2635  -16.8419    0.0000 C   0  0  2  0  0  0
   23.4475  -14.7884    0.0000 O   0  0
   19.8762  -15.4750    0.0000 C   0  0  1  0  0  0
   21.0667  -17.5222    0.0000 C   0  0  2  0  0  0
   23.4475  -17.5222    0.0000 O   0  0
   25.0714  -14.7884    0.0000 P   0  0
   19.8762  -16.8419    0.0000 C   0  0  2  0  0  0
   18.7046  -14.7884    0.0000 C   0  0
   21.0729  -18.9653    0.0000 O   0  0
   26.4445  -14.7884    0.0000 O   0  0
   25.0714  -13.2753    0.0000 O   0  0
   25.0776  -16.2497    0.0000 O   0  0
   18.7046  -17.5222    0.0000 O   0  0
   17.6526  -15.6703    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C00636

> <Synonyms>
D-Mannose 1-phosphate
 alpha-D-Mannose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mannose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
977

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   26.2679  -14.3734    0.0000 C   0  0  2  0  0  0
   26.2619  -15.7447    0.0000 C   0  0  2  0  0  0
   24.9657  -13.9586    0.0000 C   0  0  2  0  0  0
   27.6563  -13.1462    0.0000 C   0  0
   24.9829  -16.1653    0.0000 C   0  0  1  0  0  0
   27.6507  -16.8339    0.0000 C   0  0
   24.1706  -15.0705    0.0000 C   0  0
   24.5221  -12.6278    0.0000 O   0  0
   28.8317  -13.8376    0.0000 C   0  0
   24.5508  -17.5078    0.0000 O   0  0
   28.8261  -16.1598    0.0000 C   0  0
   30.1799  -13.8376    0.0000 C   0  0
   30.0014  -16.8339    0.0000 C   0  0  2  0  0  0
   31.3495  -13.1462    0.0000 C   0  0
   31.1768  -16.1598    0.0000 C   0  0
   30.0014  -18.1936    0.0000 O   0  0
   32.5133  -13.8204    0.0000 C   0  0
   32.3521  -16.8339    0.0000 C   0  0
   33.6887  -13.1406    0.0000 C   0  0
   33.5447  -16.1598    0.0000 C   0  0
   34.8583  -13.8089    0.0000 C   0  0
   34.7027  -16.8339    0.0000 C   0  0
   36.0566  -13.1001    0.0000 O   0  0
   34.8698  -15.1915    0.0000 O   0  0
   35.8954  -16.1598    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C00639
LMFA03010002

> <Synonyms>
Prostaglandin F2alpha
 (5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate
 (+)-Prostaglandin F2a
 7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid
 9a,11a-PGF2
 Amoglandin
 Cyclosin
 Dinoprost
 Enzaprost
 Enzaprost F
 Panacelan
 PGF2a
 9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid
 Prostaglandin F2a
 Prostin F 2 alpha
 Protamodin
 U 14583
LMFA03010002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin F2alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
978

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.0655    0.3379    0.0000 C   0  0
    0.6586    0.7517    0.0000 C   0  0
   -0.0690   -0.4897    0.0000 C   0  0
   -0.7759    0.7586    0.0000 C   0  0
    1.3724    0.3276    0.0000 C   0  0
    0.6448   -0.9069    0.0000 C   0  0
   -1.4966    0.3483    0.0000 C   0  0
    1.3655   -0.5034    0.0000 C   0  0
   -2.2138    0.7690    0.0000 O   0  0
   -1.5069   -0.4759    0.0000 O   0  0
    2.0793   -0.9207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C00642
HMDB00020
4-HYDROXYPHENYLACETATE

> <Synonyms>
4-Hydroxyphenylacetate
 4-Hydroxyphenylacetic acid
p-Hydroxyphenylacetic acid
4-hydroxyphenylacetate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccc(O)cc1

> <MMDid>
979

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   20.5439  -15.6155    0.0000 C   0  0
   20.5439  -14.2717    0.0000 C   0  0
   22.8653  -15.6155    0.0000 C   0  0
   19.3771  -16.2937    0.0000 C   0  0
   21.7746  -13.5937    0.0000 N   0  0
   19.3771  -13.6059    0.0000 C   0  0
   22.8653  -14.2717    0.0000 C   0  0
   23.8060  -16.5564    0.0000 C   0  0
   18.2226  -15.6155    0.0000 C   0  0
   18.2226  -14.2717    0.0000 C   0  0
   25.0767  -16.5746    0.0000 C   0  0  1  0  0  0
   17.0742  -16.2754    0.0000 O   0  0
   25.9013  -17.6438    0.0000 C   0  0
   25.8280  -15.3468    0.0000 N   0  0
   25.1961  -19.0905    0.0000 O   0  0
   27.2514  -17.6376    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  6
 13 15  1  0
 13 16  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C00643
C00643
M_5htrp_c
M_5htrp_e

> <Synonyms>
5-Hydroxy-L-tryptophan
5-Hydroxy-L-tryptophan
5-Hydroxy-L-tryptophan
5-Hydroxy-L-tryptophan

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxy-L-tryptophan

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O

> <MMDid>
980

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   20.8103  -16.1669    0.0000 C   0  0
   20.8103  -17.5706    0.0000 C   0  0
   20.8103  -14.7696    0.0000 C   0  0
   19.4065  -16.1669    0.0000 O   0  0
   20.8103  -18.9680    0.0000 C   0  0
   22.2076  -17.5706    0.0000 O   0  0
   20.8103  -13.3659    0.0000 C   0  0
   19.4065  -14.7696    0.0000 O   0  0
   20.8103  -20.3716    0.0000 C   0  0
   22.2076  -18.9680    0.0000 O   0  0
   22.0208  -12.6705    0.0000 O   0  0
   22.0208  -21.0735    0.0000 O   0  0
   23.4181  -12.6705    0.0000 P   0  0
   24.8155  -12.6705    0.0000 O   0  0
   23.4181  -11.2668    0.0000 O   0  0
   23.4753  -14.0678    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C00644
C01096
C02810
HMDB05831
D-SORBITOL-6-P
GALACTITOL-1-PHOSPHATE
MANNITOL-1P
DB02171
DB02548

> <Synonyms>
D-Mannitol 1-phosphate
Sorbitol 6-phosphate
 D-Sorbitol 6-phosphate
 D-Glucitol 6-phosphate
Alditol 6-phosphate
Sorbitol-6-phosphate
D-sorbitol-6-phosphate
galactitol-1-phosphate
mannitol-1-phosphate
D-Fructose-6-Phosphate (Open Form)
Sorbitol 6-phosphate

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
D-Mannitol 1-phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
981

> <Molecular_Formula>
C6H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.045372

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.3586    0.0276    0.0000 C   0  0  1  0  0  0
   -0.3379   -0.3759    0.0000 C   0  0  2  0  0  0
    0.3586    0.8276    0.0000 C   0  0  3  0  0  0
    0.9724   -0.5759    0.0000 N   0  0
   -1.0241    0.0276    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.1724    0.0000 O   0  0
   -0.3379    1.2310    0.0000 O   0  0
    1.0552    1.2310    0.0000 O   0  0
    1.7621   -1.0103    0.0000 C   0  0
   -1.0241    0.8276    0.0000 C   0  0  2  0  0  0
   -1.7138   -0.3759    0.0000 O   0  0
    2.5345   -0.6103    0.0000 C   0  0
    1.7655   -1.9862    0.0000 O   0  0
   -1.7138    1.2310    0.0000 C   0  0
   -2.3241    0.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  4
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C00645
HMDB01129

> <Synonyms>
N-Acetyl-D-mannosamine
 2-Acetamido-2-deoxy-D-mannose
N-Acetylmannosamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-mannosamine

> <Canonical_Smiles>
CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
982

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.8544  -16.7314    0.0000 C   0  0
   22.1560  -17.9550    0.0000 C   0  0
   22.1625  -15.5142    0.0000 C   0  0
   24.2509  -16.7314    0.0000 C   0  0
   20.7660  -17.9615    0.0000 C   0  0
   20.7467  -15.5270    0.0000 C   0  0
   24.9492  -15.5270    0.0000 C   0  0
   24.9427  -17.9422    0.0000 O   0  0
   20.0483  -16.7506    0.0000 C   0  0
   25.6411  -14.3226    0.0000 N   0  0
   18.6518  -16.7571    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  3  0
  9 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C00650
DB03430

> <Synonyms>
4-Hydroxymandelonitrile
(2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Hydroxymandelonitrile

> <Canonical_Smiles>
OC(C#N)c1ccc(O)cc1

> <MMDid>
983

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.5207    0.5276    0.0000 C   0  0
    0.5207    1.3586    0.0000 C   0  0
   -0.1931    0.1138    0.0000 C   0  0
    1.2379    0.1103    0.0000 C   0  0
    1.2414    1.7759    0.0000 O   0  0
   -0.1931    1.7759    0.0000 O   0  0
   -0.1931   -0.7172    0.0000 C   0  0  1  0  0  0
   -0.9138   -1.1310    0.0000 C   0  0
    0.5207   -1.1310    0.0000 N   0  0
   -1.6276   -0.7138    0.0000 O   0  0
   -0.9138   -1.9586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C00651

> <Synonyms>
4-Methylene-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methylene-L-glutamate

> <Canonical_Smiles>
N[C@@H](CC(=C)C(=O)O)C(=O)O

> <MMDid>
984

> <Molecular_Formula>
C6H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.053159

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    4.2161  -11.6427    0.0000 C   0  0  2  0  0  0
    4.4645  -12.4307    0.0000 C   0  0  2  0  0  0
    4.8779  -11.1624    0.0000 O   0  0
    3.4273  -11.3832    0.0000 C   0  0
    5.2947  -12.4307    0.0000 C   0  0  1  0  0  0
    3.9738  -13.1001    0.0000 O   0  0
    5.5508  -11.6427    0.0000 C   0  0
    2.8145  -11.9332    0.0000 O   0  0
    5.7819  -13.1001    0.0000 O   0  0
    6.3319  -11.3832    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  7 10  2  0
  5  7  1  0
M  END
> <Source_Id>
C00652

> <Synonyms>
D-Arabinono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Arabinono-1,4-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O

> <MMDid>
985

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   24.5726  -15.3664    0.0000 C   0  0
   25.8696  -15.7760    0.0000 N   0  0
   24.5726  -14.0013    0.0000 C   0  0
   23.3174  -16.0553    0.0000 N   0  0
   24.7216  -18.0412    0.0000 C   0  0  2  0  0  0
   26.6639  -14.6902    0.0000 C   0  0
   25.8696  -13.5793    0.0000 N   0  0
   23.3874  -13.3250    0.0000 C   0  0
   22.2207  -15.3664    0.0000 C   0  0
   23.6232  -17.2530    0.0000 O   0  0
   24.3057  -19.3318    0.0000 C   0  0  1  0  0  0
   22.2207  -14.0013    0.0000 N   0  0
   23.3874  -12.1184    0.0000 O   0  0
   21.0480  -16.0368    0.0000 O   0  0
   22.5373  -18.0412    0.0000 C   0  0  1  0  0  0
   22.9469  -19.3318    0.0000 C   0  0  1  0  0  0
   25.1001  -20.4240    0.0000 O   0  0
   21.2527  -17.6192    0.0000 C   0  0
   22.1525  -20.4177    0.0000 O   0  0
   20.2475  -18.5190    0.0000 O   0  0
   18.9009  -18.5827    0.0000 P   0  0
   17.5481  -18.5827    0.0000 O   0  0
   18.9009  -17.1660    0.0000 O   0  0
   18.8947  -19.9356    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00655
HMDB01554

> <Synonyms>
Xanthosine 5'-phosphate
 Xanthylic acid
 XMP
 (9-D-Ribosylxanthine)-5'-phosphate
Xanthylic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Xanthosine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
986

> <Molecular_Formula>
C10H13N4O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.042018

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   22.1652  -16.1533    0.0000 C   0  0
   21.0019  -16.8339    0.0000 C   0  0
   23.3285  -16.8216    0.0000 C   0  0
   22.1652  -14.8045    0.0000 C   0  0
   23.5760  -14.9900    0.0000 O   0  0
   19.8325  -16.1657    0.0000 C   0  0
   21.0143  -18.3167    0.0000 O   0  0
   23.3223  -18.3106    0.0000 O   0  0
   24.4218  -16.2172    0.0000 O   0  0
   20.9958  -14.1300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
M  END
> <Source_Id>
C00659
2-ACETO-2-HYDROXY-BUTYRATE

> <Synonyms>
2-Aceto-2-hydroxybutanoate
2-aceto-2-hydroxy-butyrate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Aceto-2-hydroxybutanoate

> <Canonical_Smiles>
CCC(O)(C(=O)C)C(=O)O

> <MMDid>
987

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   26.3045  -15.4495    0.0000 P   0  0
   24.9204  -15.4560    0.0000 O   0  0
   26.3045  -14.0589    0.0000 O   0  0
   27.6889  -15.4432    0.0000 O   0  0
   26.3045  -16.8338    0.0000 O   0  0
   23.7210  -16.1576    0.0000 C   0  0  2  0  0  0
   23.7338  -17.5418    0.0000 C   0  0  1  0  0  0
   22.5026  -15.4750    0.0000 O   0  0
   22.5282  -18.2500    0.0000 C   0  0  2  0  0  0
   24.9459  -18.2309    0.0000 O   0  0
   21.3096  -16.1767    0.0000 C   0  0  1  0  0  0
   21.3224  -17.5610    0.0000 C   0  0  1  0  0  0
   22.5409  -19.7743    0.0000 O   0  0
   19.8744  -15.4049    0.0000 C   0  0
   20.1423  -18.2755    0.0000 O   0  0
   19.3322  -14.1290    0.0000 O   0  0
   17.9351  -14.1290    0.0000 P   0  0
   16.5507  -14.1227    0.0000 O   0  0
   17.9223  -15.5196    0.0000 O   0  0
   17.9223  -12.7446    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  1  0
  9 13  1  1
 11 14  1  1
 12 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 11 12  1  0
M  END
> <Source_Id>
C00660
C01231
HMDB03514

> <Synonyms>
D-Glucose 1,6-bisphosphate
 D-Glucose 1,6-biphosphate
alpha-D-Glucose 1,6-bisphosphate
 alpha-D-Glucose 1,6-biphosphate
Alpha-D-Glucose 1,6-bisphosphate

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H](OP(=O)(O)O)[C@@H]1O

> <MMDid>
988

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.5128  -15.4642    0.0000 C   0  0  2  0  0  0
   21.2828  -14.7687    0.0000 O   0  0
   22.5128  -16.8617    0.0000 C   0  0  1  0  0  0
   23.7235  -14.6987    0.0000 O   0  0
   20.0720  -15.4642    0.0000 C   0  0  1  0  0  0
   21.2828  -17.5635    0.0000 C   0  0  2  0  0  0
   23.7235  -17.5635    0.0000 O   0  0
   25.1274  -14.6987    0.0000 P   0  0
   20.0720  -16.8617    0.0000 C   0  0  2  0  0  0
   18.8678  -14.7687    0.0000 C   0  0
   21.2893  -18.9674    0.0000 O   0  0
   26.5249  -14.6987    0.0000 O   0  0
   25.1274  -13.2246    0.0000 O   0  0
   25.1274  -16.0960    0.0000 O   0  0
   18.8678  -17.5635    0.0000 O   0  0
   17.8053  -15.6702    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C00663
C01135

> <Synonyms>
beta-D-Glucose 1-phosphate
Phospho-beta-D-glucoside

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-D-Glucose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
989

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   10.9747  -16.8818    0.0000 C   0  0
   12.2027  -17.5936    0.0000 N   0  0
   10.9747  -15.4636    0.0000 C   0  0
    9.7465  -17.5997    0.0000 C   0  0
   13.4369  -16.8935    0.0000 C   0  0
   12.2027  -19.0643    0.0000 C   0  0
   12.1911  -14.7576    0.0000 N   0  0
    9.7465  -14.7754    0.0000 N   0  0
    8.5360  -16.8818    0.0000 N   0  0
    9.7405  -18.9295    0.0000 O   0  0
   13.4309  -15.4578    0.0000 C   0  0
   14.6710  -17.5997    0.0000 C   0  0
   11.1332  -19.7586    0.0000 N   0  0
    8.5360  -15.4636    0.0000 C   0  0
   15.9041  -16.8935    0.0000 N   0  0
    7.3196  -14.7754    0.0000 N   0  0
   17.1393  -17.5997    0.0000 C   0  0
   17.8454  -16.3010    0.0000 C   0  0
   17.8573  -18.8218    0.0000 C   0  0
   19.2576  -16.2895    0.0000 C   0  0
   19.2576  -18.8160    0.0000 C   0  0
   19.9578  -17.5818    0.0000 C   0  0
   21.1739  -16.8818    0.0000 C   0  0
   22.5904  -17.5878    0.0000 N   0  0
   21.1739  -15.7689    0.0000 O   0  0
   23.8000  -16.8935    0.0000 C   0  0
   25.0163  -17.5936    0.0000 C   0  0
   23.8059  -15.6341    0.0000 C   0  0
   26.2208  -16.8995    0.0000 C   0  0
   25.0222  -14.9399    0.0000 O   0  0
   22.6014  -14.9341    0.0000 O   0  0
   27.4372  -17.5997    0.0000 C   0  0
   28.6535  -16.9053    0.0000 O   0  0
   27.4372  -18.9940    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  8 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
  7 11  1  0
  9 14  1  0
 21 22  1  0
M  END
> <Source_Id>
C00664
HMDB01534

> <Synonyms>
5-Formiminotetrahydrofolate
 5-Formimidoyltetrahydrofolate
5-Formiminotetrahydrofolic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Formiminotetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N(C=N)C(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
990

> <Molecular_Formula>
C20H24N8O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.181882

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   23.1767  -16.5136    0.0000 C   0  0  1  0  0  0
   22.7501  -17.8696    0.0000 C   0  0  2  0  0  0
   22.0181  -15.7498    0.0000 O   0  0
   24.9716  -17.1947    0.0000 O   0  0
   23.6731  -15.4188    0.0000 C   0  0
   21.3497  -17.8696    0.0000 C   0  0  1  0  0  0
   23.5713  -19.0726    0.0000 O   0  0
   20.9041  -16.5519    0.0000 C   0  0  1  0  0  0
   26.5248  -17.1884    0.0000 P   0  0
   24.7806  -15.0369    0.0000 O   0  0
   20.5541  -19.0089    0.0000 O   0  0
   19.5929  -16.1318    0.0000 C   0  0
   27.9061  -17.1884    0.0000 O   0  0
   26.5057  -15.8198    0.0000 O   0  0
   26.5248  -18.5760    0.0000 O   0  0
   18.8737  -15.0623    0.0000 O   0  0
   17.4861  -15.0559    0.0000 P   0  0
   16.1047  -15.0559    0.0000 O   0  0
   17.4798  -16.4372    0.0000 O   0  0
   17.4925  -13.6683    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  6
  8 12  1  1
  9 13  1  0
  9 14  1  0
  9 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  6  8  1  0
M  END
> <Source_Id>
C00665
HMDB01047

> <Synonyms>
beta-D-Fructose 2,6-bisphosphate
 D-Fructose 2,6-bisphosphate
D-Fructose 2,6-bisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Fructose 2,6-bisphosphate

> <Canonical_Smiles>
OC[C@@]1(OP(=O)(O)O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
991

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    1.4345   -0.1897    0.0000 C   0  0  2  0  0  0
    2.1552    0.2207    0.0000 C   0  0
    0.7172    0.2207    0.0000 C   0  0
    1.4345   -1.0207    0.0000 N   0  0
    2.8690   -0.1897    0.0000 O   0  0
    2.1552    1.0517    0.0000 O   0  0
    0.0000   -0.1897    0.0000 C   0  0
   -0.7207    0.2207    0.0000 C   0  0
   -1.4345   -0.1897    0.0000 C   0  0  1  0  0  0
   -2.1552    0.2207    0.0000 C   0  0
   -1.4345   -1.0207    0.0000 N   0  0
   -2.8690   -0.1897    0.0000 O   0  0
   -2.1552    1.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C00666
HMDB01370

> <Synonyms>
LL-2,6-Diaminoheptanedioate
 LL-2,6-Diaminopimelate
 LL-2,6-Diaminopimelic acid
Diaminopimelic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
LL-2,6-Diaminoheptanedioate

> <Canonical_Smiles>
N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
992

> <Molecular_Formula>
C7H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.095358

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.1737  -15.2287    0.0000 P   0  0
   20.5769  -15.2350    0.0000 O   0  0
   17.7706  -15.2287    0.0000 O   0  0
   19.1737  -13.8319    0.0000 O   0  0
   19.1610  -16.6318    0.0000 O   0  0
   21.6517  -14.3340    0.0000 C   0  0
   22.8489  -15.0291    0.0000 C   0  0  2  0  0  0
   22.8489  -16.4259    0.0000 C   0  0  2  0  0  0
   24.0653  -14.3340    0.0000 O   0  0
   24.0653  -17.1339    0.0000 C   0  0  1  0  0  0
   21.6517  -17.1339    0.0000 O   0  0
   25.2883  -15.0291    0.0000 C   0  0  1  0  0  0
   25.2883  -16.4259    0.0000 C   0  0  2  0  0  0
   24.0653  -18.5306    0.0000 O   0  0
   26.4984  -14.3340    0.0000 O   0  0
   26.4984  -17.1339    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  6
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C00668

> <Synonyms>
alpha-D-Glucose 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Glucose 6-phosphate

> <Canonical_Smiles>
O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
993

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   23.8677  -18.0164    0.0000 C   0  0  2  0  0  0
   24.5608  -16.8321    0.0000 N   0  0
   24.5481  -19.2069    0.0000 C   0  0
   22.5008  -18.0038    0.0000 C   0  0
   23.8867  -15.6415    0.0000 C   0  0
   23.7788  -20.5250    0.0000 O   0  0
   25.9150  -19.2069    0.0000 O   0  0
   21.8079  -19.1881    0.0000 S   0  0
   22.5134  -15.6289    0.0000 C   0  0
   24.5796  -14.4572    0.0000 O   0  0
   21.8394  -14.4384    0.0000 C   0  0
   20.4661  -14.4320    0.0000 C   0  0  1  0  0  0
   19.7920  -13.2415    0.0000 C   0  0
   19.3889  -15.6646    0.0000 N   0  0
   20.4850  -12.0509    0.0000 O   0  0
   18.4124  -13.2289    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C00669
HMDB01049

> <Synonyms>
gamma-L-Glutamyl-L-cysteine
 L-gamma-Glutamylcysteine
 5-L-Glutamyl-L-cysteine
 gamma-Glutamylcysteine
Gamma-Glutamylcysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
gamma-L-Glutamyl-L-cysteine

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O

> <MMDid>
994

> <Molecular_Formula>
C8H14N2O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.062344

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.4414    0.0897    0.0000 P   0  0
   -0.4552    0.9103    0.0000 O   0  0
   -0.4379   -0.7345    0.0000 O   0  0
   -1.2517    0.0931    0.0000 O   0  0
    0.3621    0.0966    0.0000 O   0  0
   -0.0483    1.6310    0.0000 C   0  0
    0.2586   -1.1448    0.0000 C   0  0
   -0.4586    2.3483    0.0000 C   0  0  1  0  0  0
    0.2621   -1.9690    0.0000 C   0  0
   -0.0517    3.0690    0.0000 C   0  0
   -1.2724    2.3448    0.0000 O   0  0
    0.9655   -2.3793    0.0000 N   0  3
   -0.4655    3.7862    0.0000 O   0  0
    0.9690   -3.2069    0.0000 C   0  0
    1.6621   -1.9655    0.0000 C   0  0
    0.3966   -2.9655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
C00670
DB04660

> <Synonyms>
sn-glycero-3-Phosphocholine
 Glycerophosphocholine
Glycerylphosphorylcholine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
sn-glycero-3-Phosphocholine

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO

> <MMDid>
995

> <Molecular_Formula>
C8H21NO6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
258.1112

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   21.5504   -9.2952    0.0000 C   0  0
   20.3315   -8.5895    0.0000 C   0  0  2  0  0  0
   22.7628   -8.5895    0.0000 C   0  0
   21.5439  -10.6936    0.0000 O   0  0
   19.1126   -9.2952    0.0000 C   0  0
   20.3252   -7.1974    0.0000 C   0  0
   23.9688   -9.2952    0.0000 O   0  0
   22.7564   -7.1846    0.0000 O   0  0
   17.9068   -8.6087    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C00671
LMFA01020275

> <Synonyms>
(S)-3-Methyl-2-oxopentanoic acid
 (S)-3-Methyl-2-oxopentanoate
 (3S)-3-Methyl-2-oxopentanoic acid
 (3S)-3-Methyl-2-oxopentanoate
LMFA01020275

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Methyl-2-oxopentanoic acid

> <Canonical_Smiles>
CC[C@H](C)C(=O)C(=O)O

> <MMDid>
996

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   22.0074  -15.8963    0.0000 C   0  0
   20.8685  -15.0859    0.0000 O   0  0
   21.5762  -17.2410    0.0000 C   0  0
   23.3390  -15.4590    0.0000 O   0  0
   19.7427  -15.8963    0.0000 C   0  0  1  0  0  0
   20.1672  -17.2410    0.0000 C   0  0  1  0  0  0
   24.7351  -15.4590    0.0000 P   0  0
   18.4173  -15.4590    0.0000 C   0  0
   19.3438  -18.3670    0.0000 O   0  0
   26.1312  -15.4590    0.0000 O   0  0
   24.7288  -14.0563    0.0000 O   0  0
   24.7288  -16.8550    0.0000 O   0  0
   18.1277  -14.0886    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  1
  6  9  1  6
  7 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  5  6  1  0
M  END
> <Source_Id>
C00672
HMDB01351

> <Synonyms>
2-Deoxy-D-ribose 1-phosphate
 2-Deoxy-alpha-D-ribose 1-phosphate
Deoxyribose 1-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(C[C@@H]1O)OP(=O)(O)O

> <MMDid>
997

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   19.5425  -14.7937    0.0000 P   0  0
   20.9510  -14.7937    0.0000 O   0  0
   18.1468  -14.7937    0.0000 O   0  0
   19.5488  -13.3915    0.0000 O   0  0
   19.5361  -16.1892    0.0000 O   0  0
   21.2340  -16.1637    0.0000 C   0  0
   22.5653  -16.6008    0.0000 C   0  0  2  0  0  0
   22.9898  -17.9387    0.0000 C   0  0  2  0  0  0
   23.6843  -15.7841    0.0000 O   0  0
   24.3918  -17.9387    0.0000 C   0  0
   22.1602  -19.0641    0.0000 O   0  0
   24.8291  -16.6008    0.0000 C   0  0  3  0  0  0
   26.3639  -16.1637    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 12 13  1  4
 10 12  1  0
M  END
> <Source_Id>
C00673

> <Synonyms>
2-Deoxy-D-ribose 5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 5-phosphate

> <Canonical_Smiles>
OC1C[C@H](O)[C@@H](COP(=O)(O)O)O1

> <MMDid>
998

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.2278  -16.7832    0.0000 C   0  0
   22.0504  -16.1086    0.0000 C   0  0
   24.4114  -16.0964    0.0000 C   0  0
   23.2401  -18.1445    0.0000 C   0  0
   20.8791  -16.7894    0.0000 C   0  0
   22.0383  -14.7412    0.0000 C   0  0
   24.4176  -14.7290    0.0000 C   0  0
   26.7786  -16.1026    0.0000 C   0  0
   22.0566  -18.8193    0.0000 C   0  0
   20.8791  -18.1385    0.0000 C   0  0  1  0  0  0
   19.7079  -16.1271    0.0000 C   0  0
   20.8731  -15.5077    0.0000 C   0  0
   23.2218  -14.0482    0.0000 C   0  0
   25.6011  -14.0420    0.0000 C   0  0
   24.4114  -13.3920    0.0000 C   0  0
   26.7786  -14.7350    0.0000 C   0  0
   19.7079  -18.8193    0.0000 C   0  0
   18.5550  -16.7894    0.0000 C   0  0
   25.6073  -12.7114    0.0000 O   0  0
   18.5550  -18.1385    0.0000 C   0  0
   17.3960  -18.8008    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  2  0
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C00674
LMST02020055

> <Synonyms>
5alpha-Androstane-3,17-dione
 Androstanedione
LMST02020055

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Androstane-3,17-dione

> <Canonical_Smiles>
CC12CCC(=O)C[C@@H]1CCC3C2CCC4(C)C3CCC4=O

> <MMDid>
999

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    0.1750   -3.9000    0.0000 O   0  0
    0.8917   -3.4875    0.0000 C   0  0
    1.6083   -3.9000    0.0000 C   0  0  1  0  0  0
    2.3250   -3.4875    0.0000 C   0  0  2  0  0  0
    3.0417   -3.9000    0.0000 C   0  0
    3.7542   -3.4875    0.0000 C   0  0
    4.4708   -3.9000    0.0000 C   0  0
    5.1875   -3.4875    0.0000 O   0  0
    0.8917   -2.6583    0.0000 O   0  0
    3.7542   -2.6583    0.0000 O   0  0
    4.4708   -4.7292    0.0000 O   0  0
    1.6083   -4.7292    0.0000 O   0  0
    2.3250   -2.6583    0.0000 O   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  2  9  2  0
  4  5  1  0
  6 10  2  0
  2  3  1  0
  7 11  2  0
  5  6  1  0
  3 12  1  1
  1  2  1  0
  4 13  1  1
M  END
> <Source_Id>
C00679

> <Synonyms>
5-Dehydro-4-deoxy-D-glucarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Dehydro-4-deoxy-D-glucarate

> <Canonical_Smiles>
O[C@@H](CC(=O)C(=O)O)[C@@H](O)C(=O)O

> <MMDid>
1000

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    1.4345   -0.1897    0.0000 C   0  0  1  0  0  0
    2.1552    0.2207    0.0000 C   0  0
    0.7172    0.2207    0.0000 C   0  0
    1.4345   -1.0207    0.0000 N   0  0
    2.8690   -0.1897    0.0000 O   0  0
    2.1552    1.0517    0.0000 O   0  0
    0.0000   -0.1897    0.0000 C   0  0
   -0.7207    0.2207    0.0000 C   0  0
   -1.4345   -0.1897    0.0000 C   0  0  1  0  0  0
   -2.1552    0.2207    0.0000 C   0  0
   -1.4345   -1.0207    0.0000 N   0  0
   -2.8690   -0.1897    0.0000 O   0  0
   -2.1552    1.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C00680

> <Synonyms>
meso-2,6-Diaminoheptanedioate
 meso-2,6-Diaminopimelate
 meso-2,6-Diaminopimelic acid
 meso-Diaminoheptanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
meso-2,6-Diaminoheptanedioate

> <Canonical_Smiles>
N[C@H](CCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
1001

> <Molecular_Formula>
C7H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.095358

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.9250   -4.4708    0.0000 O   0  0
   -1.2083   -4.0583    0.0000 C   0  0
   -0.4917   -4.4708    0.0000 C   0  0
    0.2250   -4.0542    0.0000 C   0  0
    0.2208   -3.2250    0.0000 C   0  0
    0.9375   -2.8042    0.0000 C   0  0
    1.6542   -3.2208    0.0000 C   0  0
    0.9357   -1.9750    0.0000 O   0  0
    1.6500   -4.0500    0.0000 O   0  0
    2.3741   -2.8064    0.0000 O   0  0
  2  3  1  0
  5  6  2  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  6  8  1  0
  7  9  1  0
  4  5  1  0
  7 10  2  0
M  END
> <Source_Id>
C00682

> <Synonyms>
2-Hydroxymuconate semialdehyde
 2-Hydroxymuconic semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxymuconate semialdehyde

> <Canonical_Smiles>
OC(=O)\C(=C/C=C\C=O)\O

> <MMDid>
1002

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.3103    2.2345    0.0000 N   0  0
   -0.3897    2.0448    0.0000 C   0  0  1  0  0  0
    0.8793    1.7828    0.0000 C   0  0
    0.5690    2.9138    0.0000 C   0  0
   -0.6069    1.3724    0.0000 C   0  0  1  0  0  0
   -0.9793    2.4759    0.0000 O   0  0
    1.4897    2.1793    0.0000 C   0  0
    0.9207    1.0586    0.0000 N   0  0
    1.2966    2.8793    0.0000 N   0  0
   -1.3414    1.3724    0.0000 C   0  0  1  0  0  0
   -0.1793    0.7897    0.0000 O   0  0
   -1.5655    2.0552    0.0000 C   0  0  1  0  0  0
    2.1379    1.8552    0.0000 C   0  0
    1.5724    0.7310    0.0000 C   0  0
   -1.7035    0.8586    0.0000 O   0  0
   -2.2414    2.2724    0.0000 C   0  0
    2.1793    1.1310    0.0000 N   0  0
    2.7655    2.2207    0.0000 N   0  0
   -2.4690    0.8621    0.0000 P   0  0
   -3.2207    1.8035    0.0000 O   0  0
   -3.1724    0.8448    0.0000 O   0  0
   -2.4759    0.1379    0.0000 O   0  0
   -2.5379    1.6621    0.0000 O   0  0
   -4.4276    1.2862    0.0000 P   0  0
   -4.4276   -0.1690    0.0000 O   0  0
   -4.4379    1.9931    0.0000 O   0  0
   -5.1483    1.3000    0.0000 O   0  0
   -4.4276   -1.6552    0.0000 P   0  0
   -3.6448   -1.6552    0.0000 O   0  0
   -4.4310   -2.4379    0.0000 O   0  0
   -5.1448   -1.6552    0.0000 O   0  0
   -2.9690   -1.2621    0.0000 C   0  0
   -2.2931   -1.6517    0.0000 C   0  0
   -1.6138   -1.2586    0.0000 C   0  0
   -2.2931   -2.4345    0.0000 C   0  0
   -2.2966   -0.8690    0.0000 C   0  0
   -0.9862   -1.6207    0.0000 C   0  0
   -1.6172   -0.4759    0.0000 O   0  0
   -0.3103   -1.2276    0.0000 N   0  0
   -0.9897   -2.4035    0.0000 O   0  0
    0.3655   -1.6172    0.0000 C   0  0
    1.0414   -1.2241    0.0000 C   0  0
    1.7172   -1.6138    0.0000 C   0  0
    2.3966   -1.2172    0.0000 N   0  0
    1.7138   -2.3966    0.0000 O   0  0
    3.0724   -1.6069    0.0000 C   0  0
    3.7483   -1.2138    0.0000 C   0  0
    4.4241   -1.6035    0.0000 S   0  0
    5.1000   -1.2103    0.0000 C   0  0
    5.7759   -1.6000    0.0000 C   0  0  2  0  0  0
    5.0966   -0.4276    0.0000 O   0  0
    6.4517   -1.2069    0.0000 C   0  0
    5.7655   -2.3828    0.0000 C   0  0
    7.1276   -1.5966    0.0000 O   0  0
    6.4448   -0.4241    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  6
 52 54  1  0
 52 55  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00683
HMDB01269

> <Synonyms>
(S)-Methylmalonyl-CoA
 (S)-Methylmalonyl-coenzyme A
 D-Methylmalonyl-CoA
Methylmalonyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Methylmalonyl-CoA

> <Canonical_Smiles>
C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1003

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   18.5033  -15.8200    0.0000 O   0  0
   19.7157  -16.5200    0.0000 C   0  0
   20.9282  -15.8200    0.0000 C   0  0
   22.1406  -16.5200    0.0000 C   0  0
   23.3530  -15.8200    0.0000 C   0  0  2  0  0  0
   24.5655  -16.5200    0.0000 C   0  0
   25.7779  -15.8200    0.0000 O   0  0
   19.7157  -18.0600    0.0000 O   0  0
   20.9282  -14.4200    0.0000 O   0  0
   23.3530  -14.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  3  9  2  0
  5 10  1  1
M  END
> <Source_Id>
C00684

> <Synonyms>
2-Dehydro-3-deoxy-L-arabinonate
 2-Dehydro-3-deoxy-L-pentonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-L-arabinonate

> <Canonical_Smiles>
OC[C@H](O)CC(=O)C(=O)O

> <MMDid>
1004

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.0828   -0.0448    0.0000 C   0  0  2  0  0  0
    3.4759    1.0690    0.0000 N   0  0
    2.4690    0.3931    0.0000 O   0  0
    2.8483   -0.7621    0.0000 C   0  0
    2.8276    1.4552    0.0000 C   0  0
    4.1379    1.4552    0.0000 C   0  0
    1.8690   -0.0448    0.0000 C   0  0  1  0  0  0
    2.0966   -0.7621    0.0000 C   0  0  1  0  0  0
    2.8276    2.2138    0.0000 N   0  0
    2.1759    1.0828    0.0000 O   0  0
    4.1379    2.2138    0.0000 C   0  0
    1.1552    0.1897    0.0000 C   0  0
    1.6517   -1.3655    0.0000 O   0  0
    3.4793    2.5897    0.0000 C   0  0
    4.7862    2.5897    0.0000 C   0  0
    0.5966   -0.3103    0.0000 O   0  0
    3.4759    3.3379    0.0000 O   0  0
   -0.1552   -0.3069    0.0000 P   0  0
   -0.9034   -0.3069    0.0000 O   0  0
   -0.1552    0.4414    0.0000 O   0  0
   -0.1552   -1.0586    0.0000 O   0  0
   -1.6552   -0.3069    0.0000 P   0  0
   -2.4035   -0.3103    0.0000 O   0  0
   -1.6552    0.4414    0.0000 O   0  0
   -1.6552   -1.0586    0.0000 O   0  0
   -3.0552   -0.6828    0.0000 C   0  0  2  0  0  0
   -3.0552   -1.4310    0.0000 C   0  0  1  0  0  0
   -3.7103   -0.3103    0.0000 O   0  0
   -3.7103   -1.8103    0.0000 C   0  0  2  0  0  0
   -2.4035   -1.8103    0.0000 O   0  0
   -4.3586   -0.6828    0.0000 C   0  0  1  0  0  0
   -4.3586   -1.4310    0.0000 C   0  0
   -3.7103   -2.5586    0.0000 O   0  0
   -5.0000   -0.3103    0.0000 C   0  0
   -5.0000   -1.8103    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  2  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C00687

> <Synonyms>
dTDP-4-dehydro-6-deoxy-alpha-D-glucose
 dTDP-4-oxo-6-deoxy-alpha-D-glucose
 dTDP-4-dehydro-6-deoxy-alpha-D-galactose
 dTDP-4-dehydro-6-deoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-dehydro-6-deoxy-alpha-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1=O

> <MMDid>
1005

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    7.9078  -11.4865    0.0000 C   0  0  2  0  0  0
    8.3009  -10.3727    0.0000 N   0  0
    7.2940  -11.0486    0.0000 O   0  0
    7.6733  -12.2038    0.0000 C   0  0
    7.6526   -9.9865    0.0000 C   0  0
    8.9595   -9.9865    0.0000 C   0  0
    6.6940  -11.4865    0.0000 C   0  0  1  0  0  0
    6.9216  -12.2038    0.0000 C   0  0  1  0  0  0
    7.6526   -9.2279    0.0000 N   0  0
    7.0009  -10.3589    0.0000 O   0  0
    8.9595   -9.2279    0.0000 C   0  0
    5.9802  -11.2520    0.0000 C   0  0
    6.4767  -12.8107    0.0000 O   0  0
    8.3043   -8.8555    0.0000 C   0  0
    9.6112   -8.8520    0.0000 C   0  0
    5.4216  -11.7520    0.0000 O   0  0
    8.3009   -8.1038    0.0000 O   0  0
    4.6698  -11.7486    0.0000 P   0  0
    3.9216  -11.7486    0.0000 O   0  0
    4.6698  -11.0003    0.0000 O   0  0
    4.6698  -12.5003    0.0000 O   0  0
    3.1698  -11.7486    0.0000 P   0  0
    2.4215  -11.7520    0.0000 O   0  0
    3.1698  -11.0003    0.0000 O   0  0
    3.1698  -12.5003    0.0000 O   0  0
    1.7698  -12.1245    0.0000 C   0  0
    1.7698  -12.8727    0.0000 C   0  0  1  0  0  0
    1.1147  -11.7520    0.0000 O   0  0
    1.1147  -13.2486    0.0000 C   0  0  1  0  0  0
    2.4215  -13.2486    0.0000 O   0  0
    0.4664  -12.1245    0.0000 C   0  0  2  0  0  0
    0.4664  -12.8727    0.0000 C   0  0
    1.1216  -14.0003    0.0000 O   0  0
   -0.1750  -11.7520    0.0000 C   0  0
   -0.1750  -13.2486    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  6
 32 35  2  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C00688

> <Synonyms>
dTDP-4-dehydro-6-deoxy-L-mannose
 dTDP-4-oxo-6-deoxy-L-mannose
 dTDP-4-oxo-L-rhamnose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-dehydro-6-deoxy-L-mannose

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)C1=O

> <MMDid>
1006

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   22.5408  -15.1835    0.0000 C   0  0  1  0  0  0
   20.2161  -14.1213    0.0000 O   0  0
   23.7117  -14.5119    0.0000 O   0  0
   22.5408  -16.5392    0.0000 C   0  0  1  0  0  0
   18.4044  -15.1135    0.0000 C   0  0  1  0  0  0
   24.8763  -15.1835    0.0000 C   0  0  1  0  0  0
   23.7117  -17.2233    0.0000 C   0  0  2  0  0  0
   21.3761  -16.9419    0.0000 O   0  0
   17.2274  -14.4419    0.0000 O   0  0
   18.4044  -16.4692    0.0000 C   0  0  1  0  0  0
   24.8763  -16.5392    0.0000 C   0  0  2  0  0  0
   26.0349  -14.5119    0.0000 C   0  0
   23.7177  -18.5666    0.0000 O   0  0
   16.0689  -15.1135    0.0000 C   0  0  1  0  0  0
   17.2274  -17.1533    0.0000 C   0  0  2  0  0  0
   19.4089  -17.7695    0.0000 O   0  0
   26.0409  -17.0649    0.0000 O   0  0
   27.1995  -15.1835    0.0000 O   0  0
   16.0689  -16.4692    0.0000 C   0  0  2  0  0  0
   14.9105  -14.4419    0.0000 C   0  0
   17.2274  -18.4966    0.0000 O   0  0
   28.5305  -15.1835    0.0000 P   0  0
   14.9042  -17.1349    0.0000 O   0  0
   13.7457  -15.1135    0.0000 O   0  0
   29.8738  -15.1835    0.0000 O   0  0
   28.5305  -13.8402    0.0000 O   0  0
   28.5944  -16.5208    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  6
  9 14  1  0
 10 15  1  0
 10 16  1  6
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  1
 15 21  1  1
 18 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  2  0
  7 11  1  0
 15 19  1  0
M  END
> <Source_Id>
C00689
HMDB01124

> <Synonyms>
alpha,alpha'-Trehalose 6-phosphate
 Trehalose 6-phosphate
Trehalose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha,alpha'-Trehalose 6-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1007

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   22.1137  -17.5869    0.0000 C   0  0  1  0  0  0
   20.9084  -16.8752    0.0000 C   0  0  1  0  0  0
   23.3381  -16.8752    0.0000 C   0  0  2  0  0  0
   22.1137  -18.9780    0.0000 O   0  0
   20.9084  -15.4648    0.0000 C   0  0  2  0  0  0
   19.6965  -17.5676    0.0000 O   0  0
   23.3381  -15.4648    0.0000 C   0  0  1  0  0  0
   24.5498  -17.5676    0.0000 O   0  0
   22.1137  -14.7659    0.0000 C   0  0
   19.7030  -14.7659    0.0000 O   0  0
   24.5435  -14.7659    0.0000 O   0  0
   22.1137  -13.5147    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  2  0
  7  9  1  0
M  END
> <Source_Id>
C00691

> <Synonyms>
2,4,6/3,5-Pentahydroxycyclohexanone
 scyllo-Inosose
 2-Inosose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6/3,5-Pentahydroxycyclohexanone

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O)C(=O)[C@H](O)[C@H]1O

> <MMDid>
1008

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   25.1264  -24.0783    0.0000 C   0  0  2  0  0  0
   25.1264  -25.4573    0.0000 C   0  0  1  0  0  0
   23.9308  -23.3988    0.0000 O   0  0
   26.3017  -23.3988    0.0000 O   0  0
   23.9308  -26.1569    0.0000 C   0  0  2  0  0  0
   26.4511  -26.6937    0.0000 N   0  0
   22.7488  -24.0783    0.0000 C   0  0  1  0  0  0
   27.6672  -23.3988    0.0000 P   0  0
   22.7488  -25.4573    0.0000 C   0  0  1  0  0  0
   23.9308  -27.5087    0.0000 O   0  0
   26.4647  -28.0591    0.0000 C   0  0
   21.5804  -23.3988    0.0000 C   0  0
   29.0326  -23.3988    0.0000 O   0  0
   27.6672  -22.0403    0.0000 O   0  0
   27.6672  -24.7576    0.0000 O   0  0
   21.5668  -26.1297    0.0000 O   0  0
   22.7488  -28.1882    0.0000 C   0  0
   27.6331  -28.7315    0.0000 C   0  0
   25.2826  -28.7384    0.0000 O   0  0
   21.5601  -22.0334    0.0000 O   0  0
   30.3844  -23.3988    0.0000 P   0  0
   22.7421  -29.5536    0.0000 C   0  0
   21.5668  -27.5087    0.0000 C   0  0
   31.7499  -23.3988    0.0000 O   0  0
   30.3844  -22.0403    0.0000 O   0  0
   30.3844  -24.7576    0.0000 O   0  0
   21.2340  -30.7151    0.0000 N   0  0
   23.9241  -30.2329    0.0000 O   0  0
   32.0351  -24.7304    0.0000 C   0  0
   21.2204  -32.0603    0.0000 C   0  0
   33.3326  -25.1447    0.0000 C   0  0  1  0  0  0
   19.9161  -32.5087    0.0000 C   0  0
   22.3753  -32.8278    0.0000 C   0  0
   34.4264  -24.3636    0.0000 O   0  0
   33.7810  -26.4423    0.0000 C   0  0  2  0  0  0
   18.8087  -31.7071    0.0000 N   0  0
   19.9161  -33.8605    0.0000 O   0  0
   35.5404  -25.1719    0.0000 C   0  0  2  0  0  0
   35.1397  -26.4423    0.0000 C   0  0  2  0  0  0
   32.9794  -27.5564    0.0000 O   0  0
   18.2857  -30.3008    0.0000 C   0  0  2  0  0  0
   36.6003  -22.9640    0.0000 N   0  0
   35.9413  -27.5428    0.0000 O   0  0
   16.9677  -29.9748    0.0000 C   0  0
   19.3115  -29.4246    0.0000 C   0  0
   35.4319  -22.2576    0.0000 C   0  0
   37.8026  -22.2576    0.0000 C   0  0
   15.9419  -30.8511    0.0000 C   0  0
   20.6361  -29.4209    0.0000 O   0  0
   18.8428  -28.1677    0.0000 O   0  0
   35.4319  -20.8855    0.0000 N   0  0
   34.2498  -22.9371    0.0000 O   0  0
   37.8026  -20.8855    0.0000 C   0  0
   14.7737  -30.1582    0.0000 C   0  0
   36.6070  -20.1993    0.0000 C   0  0
   13.6187  -30.8444    0.0000 O   0  0
   14.7668  -28.7859    0.0000 O   0  0
   36.6070  -18.8406    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 27 30  1  0
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 41 36  1  6
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 45 49  1  0
 45 50  2  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 48 54  1  0
 51 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  2  0
  7  9  1  0
 38 39  1  0
 53 55  1  0
M  END
> <Source_Id>
C00692

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate

> <Canonical_Smiles>
CC(NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
1009

> <Molecular_Formula>
C28H43N5O23P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.182414

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   21.5653  -17.8695    0.0000 C   0  0  1  0  0  0
   22.7568  -17.1861    0.0000 C   0  0  1  0  0  0
   20.3796  -17.1802    0.0000 C   0  0  1  0  0  0
   21.5477  -19.2480    0.0000 C   0  0  1  0  0  0
   22.7745  -15.8368    0.0000 C   0  0  1  0  0  0
   25.0992  -17.2153    0.0000 C   0  0
   19.1762  -17.8520    0.0000 C   0  0  2  0  0  0
   20.3970  -15.8076    0.0000 C   0  0
   20.3619  -19.9315    0.0000 C   0  0
   22.7394  -20.1064    0.0000 O   0  0
   23.9543  -15.1768    0.0000 C   0  0  2  0  0  0
   21.5828  -15.1067    0.0000 C   0  0  2  0  0  0
   23.0719  -14.4699    0.0000 C   0  0
   25.1109  -15.8661    0.0000 C   0  0
   19.1704  -19.2130    0.0000 C   0  0  2  0  0  0
   18.0021  -17.1685    0.0000 C   0  0
   19.1996  -16.4735    0.0000 C   0  0
   23.9719  -13.8099    0.0000 C   0  0  1  0  0  0
   20.1128  -14.5098    0.0000 O   0  0
   17.9787  -19.9022    0.0000 C   0  0
   16.7989  -17.8404    0.0000 C   0  0
   25.1634  -13.1381    0.0000 C   0  0
   23.0719  -12.7590    0.0000 C   0  0
   16.7813  -19.2306    0.0000 C   0  0  1  0  0  0
   26.3434  -13.8391    0.0000 C   0  0
   15.8464  -20.1064    0.0000 O   0  0
   27.5409  -13.1732    0.0000 C   0  0
   28.7150  -13.8741    0.0000 O   0  0
   27.4826  -11.9406    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  1
 21 24  1  0
M  END
> <Source_Id>
C00695
HMDB00619
LMST04010001

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate
 Cholate
 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
 Cholic acid
Cholic acid
LMST04010001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
1010

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -2.1621    0.3724    0.0000 C   0  0  2  0  0  0
   -2.1931   -0.4586    0.0000 C   0  0  2  0  0  0
   -2.9379    0.6586    0.0000 C   0  0  2  0  0  0
   -1.4655    1.0448    0.0000 C   0  0
   -2.9966   -0.6793    0.0000 C   0  0
   -1.4793   -0.8690    0.0000 C   0  0
   -3.4552    0.0103    0.0000 C   0  0
   -3.1655    1.4655    0.0000 O   0  0
   -0.7276    0.6828    0.0000 C   0  0
   -3.2897   -1.4655    0.0000 O   0  0
   -0.7655   -0.4517    0.0000 C   0  0
    0.0966    0.6828    0.0000 C   0  0
   -0.0483   -0.8552    0.0000 C   0  0  2  0  0  0
    0.8103    1.1000    0.0000 C   0  0
    0.6655   -0.4414    0.0000 C   0  0
   -0.0517   -1.6931    0.0000 O   0  0
    1.5276    0.6862    0.0000 C   0  0
    1.3862   -0.8517    0.0000 C   0  0
    2.2379    1.1069    0.0000 C   0  0
    2.0966   -0.4379    0.0000 C   0  0
    2.9552    0.6931    0.0000 C   0  0
    2.8103   -0.8483    0.0000 C   0  0
    3.6690    1.1138    0.0000 O   0  0
    2.9621   -0.1310    0.0000 O   0  0
    3.5276   -0.4345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C00696
HMDB01403
LMFA03010004

> <Synonyms>
(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate
 Prostaglandin D2
Prostaglandin D2
LMFA03010004

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
1011

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   24.3600  -17.0100    0.0000 N   0  0
   25.7600  -17.0100    0.0000 N   0  0
  1  2  3  0
M  END
> <Source_Id>
C00697
HMDB01371
NITROGEN-MOLECULE
D00083

> <Synonyms>
Nitrogen
 N2
Nitrogen
N2
Nitrogen (JP15/NF)
 Nitrogen (TN)

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrogen

> <Canonical_Smiles>
N#N

> <MMDid>
1012

> <Molecular_Formula>
N2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
28.006148

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   28.6549  -15.7558    0.0000 N   0  0
   27.3471  -15.3428    0.0000 C   0  0
   27.4973  -18.0397    0.0000 C   0  0  2  0  0  0
   29.4558  -14.6609    0.0000 C   0  0
   27.3471  -13.9662    0.0000 C   0  0
   26.1582  -16.0374    0.0000 N   0  0
   26.3897  -17.2450    0.0000 O   0  0
   27.0780  -19.3413    0.0000 C   0  0  1  0  0  0
   28.6610  -13.5407    0.0000 N   0  0
   26.1582  -13.2841    0.0000 C   0  0
   24.9756  -15.3428    0.0000 C   0  0
   25.2948  -18.0397    0.0000 C   0  0  1  0  0  0
   25.7078  -19.3413    0.0000 C   0  0  1  0  0  0
   27.8790  -20.4426    0.0000 O   0  0
   24.9756  -13.9662    0.0000 N   0  0
   26.1520  -12.2064    0.0000 O   0  0
   23.8630  -15.9485    0.0000 O   0  0
   24.0057  -17.6141    0.0000 C   0  0
   24.9068  -20.4362    0.0000 O   0  0
   22.9920  -18.5214    0.0000 O   0  0
   21.6280  -18.5153    0.0000 P   0  0
   20.2640  -18.5153    0.0000 O   0  0
   21.6280  -17.1574    0.0000 O   0  0
   21.6280  -19.8793    0.0000 O   0  0
   18.8997  -18.5153    0.0000 P   0  0
   17.5357  -18.5153    0.0000 O   0  0
   18.8997  -17.1574    0.0000 O   0  0
   18.8936  -19.8793    0.0000 O   0  0
   16.1778  -18.5153    0.0000 P   0  0
   14.8138  -18.5153    0.0000 O   0  0
   16.1778  -17.1574    0.0000 O   0  0
   16.1778  -19.8793    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00700

> <Synonyms>
XTP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
XTP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
1013

> <Molecular_Formula>
C10H15N4O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.974682

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Hg  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C00703
HG+2

> <Synonyms>
Mercury(2+)
 Hg2+
 Mercuric ion
Hg2+

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Mercury(2+)

> <Canonical_Smiles>
[Hg+2]

> <MMDid>
1014

> <Molecular_Formula>
Hg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
195.966913

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.4138   -0.0034    0.0000 O   0  0
    0.4138    0.0034    0.0000 O   0  5
  1  2  2  0
M  CHG  1   2  -1
M  RAD  1   2   2
M  END
> <Source_Id>
C00704
SUPER-OXIDE

> <Synonyms>
O2.-
 Superoxide anion
 O2-
O2-

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
O2.-

> <Canonical_Smiles>
O=[O-]

> <MMDid>
1015

> <Molecular_Formula>
O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
31.989281

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    2.1414    0.3517    0.0000 N   0  0
    1.3483    0.0931    0.0000 C   0  0  2  0  0  0
    2.7621   -0.2000    0.0000 C   0  0
    2.3138    1.1621    0.0000 C   0  0
    0.7034    0.5655    0.0000 O   0  0
    1.1069   -0.7172    0.0000 C   0  0
    3.5517    0.0621    0.0000 N   0  0
    2.5966   -1.0069    0.0000 O   0  0
    3.0966    1.4241    0.0000 C   0  0
    0.0310    0.0724    0.0000 C   0  0  1  0  0  0
    0.2759   -0.7172    0.0000 C   0  0  1  0  0  0
    3.7207    0.8724    0.0000 C   0  0
   -0.7586    0.3276    0.0000 C   0  0
   -0.2138   -1.3793    0.0000 O   0  0
    4.5069    1.1276    0.0000 N   0  0
   -1.3690   -0.2276    0.0000 O   0  0
   -2.1931   -0.2276    0.0000 P   0  0
   -3.0172   -0.2276    0.0000 O   0  0
   -2.1966   -1.0517    0.0000 O   0  0
   -2.1966    0.5966    0.0000 O   0  0
   -3.8448   -0.2241    0.0000 P   0  0
   -3.8483   -1.0483    0.0000 O   0  0
   -4.6690   -0.2241    0.0000 O   0  0
   -3.8483    0.6000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  1
 11 14  1  6
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C00705
HMDB01245

> <Synonyms>
dCDP
 2'-Deoxycytidine diphosphate
 2'-Deoxycytidine 5'-diphosphate
dCDP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dCDP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2

> <MMDid>
1016

> <Molecular_Formula>
C9H15N3O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.023271

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  5
M  CHG  1   1  -1
M  END
> <Source_Id>
C00708
CPD-387
C00708
M_i_c
M_i_e

> <Synonyms>
Iodide
 I-
iodide
Iodide
Iodide
Iodide

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Iodide

> <Canonical_Smiles>
[I-]

> <MMDid>
1017

> <Molecular_Formula>
I

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
126.903919

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.6562  -18.7094    0.0000 O   0  0
   23.8686  -19.4095    0.0000 C   0  0
   25.0812  -18.7094    0.0000 C   0  0
   26.2936  -19.4095    0.0000 C   0  0
   27.5061  -18.7094    0.0000 C   0  0
   28.7187  -19.4095    0.0000 O   0  0
   23.8686  -20.8095    0.0000 O   0  0
   27.5061  -17.3096    0.0000 O   0  0
   25.0812  -17.3097    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  5  8  2  0
  3  9  1  0
M  END
> <Source_Id>
C00711
C03668
HMDB00744
CPD-8904
MAL
CPD-660
D04843

> <Synonyms>
Malate
 Malic acid
 2-Hydroxybutanedioic acid
2-Hydroxydicarboxylic acid
Malic acid
L-malate
malate
(R)-malate
Malic acid (NF)
 Malate

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Malate

> <Canonical_Smiles>
OC(CC(=O)O)C(=O)O

> <MMDid>
1018

> <Molecular_Formula>
C4H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.021525

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.1310    0.1379    0.0000 C   0  0
   -0.4552   -0.2552    0.0000 C   0  0
   -1.8069   -0.2552    0.0000 C   0  0
    0.2241    0.1379    0.0000 C   0  0
   -2.4862    0.1379    0.0000 C   0  0
    1.0069    0.1379    0.0000 C   0  0
   -3.1586   -0.2552    0.0000 C   0  0
    1.6828   -0.2552    0.0000 C   0  0
   -3.8345    0.1379    0.0000 C   0  0
    2.3586    0.1379    0.0000 C   0  0
   -4.5103   -0.2552    0.0000 C   0  0
    3.0379   -0.2552    0.0000 C   0  0
   -5.1862    0.1379    0.0000 C   0  0
    3.7103    0.1379    0.0000 C   0  0
   -5.8621   -0.2552    0.0000 O   0  0
   -5.1862    0.9207    0.0000 O   0  0
    4.3862   -0.2552    0.0000 C   0  0
    5.0621    0.1379    0.0000 C   0  0
    5.7379   -0.2552    0.0000 C   0  0
    6.4138    0.1379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C00712
HMDB00207
LMFA01030002
D02315

> <Synonyms>
(9Z)-Octadecenoic acid
 (Z)-Octadec-9-enoic acid
 Oleate
 Oleic acid
Oleic acid
LMFA01030002
Oleic acid  (NF)

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(9Z)-Octadecenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
1019

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   27.8960  -14.4025    0.0000 C   0  0  1  0  0  0
   27.8960  -13.0890    0.0000 C   0  0  2  0  0  0
   26.0741  -15.4377    0.0000 O   0  0
   29.0401  -15.0624    0.0000 C   0  0  1  0  0  0
   29.0401  -12.4294    0.0000 O   0  0
   26.7703  -12.4294    0.0000 C   0  0
   23.9348  -16.6118    0.0000 C   0  0  1  0  0  0
   30.1841  -14.4025    0.0000 C   0  0  2  0  0  0
   29.0401  -16.3819    0.0000 O   0  0
   30.1841  -13.0890    0.0000 C   0  0  3  0  0  0
   25.6261  -13.0831    0.0000 O   0  0
   22.7909  -15.9581    0.0000 O   0  0
   23.9348  -17.9253    0.0000 C   0  0  1  0  0  0
   31.3280  -15.0624    0.0000 O   0  0
   31.3280  -12.4294    0.0000 O   0  0
   21.6467  -16.6118    0.0000 C   0  0
   22.7909  -18.5911    0.0000 C   0  0  2  0  0  0
   25.0788  -18.5911    0.0000 O   0  0
   19.9996  -15.9557    0.0000 C   0  0
   21.6467  -17.9253    0.0000 C   0  0  2  0  0  0
   22.7909  -19.9047    0.0000 O   0  0
   19.4307  -14.8871    0.0000 O   0  0
   20.5910  -18.6611    0.0000 O   0  0
   17.3181  -15.8071    0.0000 C   0  0  1  0  0  0
   16.1682  -15.1534    0.0000 O   0  0
   17.3181  -17.1206    0.0000 C   0  0  1  0  0  0
   15.0241  -15.8071    0.0000 C   0  0  1  0  0  0
   16.1682  -17.7864    0.0000 C   0  0  2  0  0  0
   18.3861  -17.7164    0.0000 O   0  0
   15.0241  -17.1206    0.0000 C   0  0  2  0  0  0
   13.8982  -15.1534    0.0000 C   0  0
   16.1682  -19.0999    0.0000 O   0  0
   13.8982  -17.7864    0.0000 O   0  0
   12.8934  -16.0009    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  4
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 16  1  1
 16 20  1  0
 17 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  6
 31 34  1  0
  8 10  1  0
 17 20  1  0
 28 30  1  0
M  END
> <Source_Id>
C00713

> <Synonyms>
Panose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Panose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OCC2O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1020

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   22.7247  -16.1956    0.0000 C   0  0
   22.7247  -14.7951    0.0000 C   0  0
   21.5151  -16.9023    0.0000 C   0  0
   23.9533  -16.8960    0.0000 N   0  0
   21.5151  -14.1013    0.0000 N   0  0
   23.9406  -14.0821    0.0000 N   0  0
   20.3120  -16.1956    0.0000 N   0  0
   21.5088  -18.2838    0.0000 O   0  0
   25.1757  -16.1956    0.0000 C   0  0
   20.3120  -14.7951    0.0000 C   0  0
   25.1629  -14.7824    0.0000 C   0  0
   19.1151  -14.1013    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
 10 12  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C00715
HMDB00802

> <Synonyms>
Pterin
 2-Amino-4-oxopteridine
 2-Amino-4-hydroxypteridine
Pterin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pterin

> <Canonical_Smiles>
NC1=Nc2nccnc2C(=O)N1

> <MMDid>
1021

> <Molecular_Formula>
C6H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.04941

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   23.6195  -17.5182    0.0000 C   0  0
   22.4154  -16.8225    0.0000 C   0  0
   24.8354  -16.8225    0.0000 C   0  0
   23.6195  -18.9212    0.0000 N   0  0
   21.1994  -17.5182    0.0000 O   0  0
   22.4154  -15.4137    0.0000 O   0  0
   26.0454  -17.5182    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00716
SER
D-SERINE
DB03375
DB03929

> <Synonyms>
DL-Serine
 2-Amino-3-hydroxypropionic acid
 3-Hydroxyalanine
 Serine
L-serine
D-serine
Hydroxyalanine
D-Serine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
DL-Serine

> <Canonical_Smiles>
NC(CO)C(=O)O

> <MMDid>
1022

> <Molecular_Formula>
C3H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.042594

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   25.9158  -16.0186    0.0000 N   0  3
   27.1247  -16.7218    0.0000 C   0  0
   24.7013  -16.7218    0.0000 C   0  0
   25.9158  -14.6182    0.0000 C   0  0
   28.3392  -16.0186    0.0000 C   0  0
   28.3392  -14.6182    0.0000 O   0  0
   29.5478  -16.7218    0.0000 O   0  5
   24.6962  -15.3153    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
M  CHG  2   1   1   7  -1
M  END
> <Source_Id>
C00719
HMDB00043
BETAINE
C00719
M_glyb_c
M_glyb_e
D07523

> <Synonyms>
Betaine
 Trimethylaminoacetate
 Glycine betaine
 N,N,N-Trimethylglycine
 Trimethylammonioacetate
Betaine
glycine betaine
Betaine
Glycine betaine
Glycine betaine
Betaine
 Cystadane (TN)

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Betaine

> <Canonical_Smiles>
C[N+](C)(C)CC(=O)[O-]

> <MMDid>
1023

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   31.8606  -11.4177    0.0000 S   0  0
   30.4596  -11.4177    0.0000 S   0  0
   30.0268  -12.7501    0.0000 C   0  0
   31.1601  -13.5736    0.0000 C   0  0
   32.2935  -12.7501    0.0000 C   0  0
   33.4942  -13.4491    0.0000 C   0  0
   34.7075  -12.7486    0.0000 C   0  0
   35.9207  -13.4491    0.0000 C   0  0
   37.1339  -12.7486    0.0000 C   0  0
   38.3473  -13.4491    0.0000 C   0  0
   39.5605  -12.7486    0.0000 O   0  0
   38.3473  -14.8501    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C00725
LIPOIC-ACID
D00086

> <Synonyms>
Lipoate
 Lipoic acid
 alpha-Lipoic acid
 Thioctic acid
lipoate
Thioctic acid (JAN)
 Thiotomin (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Lipoate

> <Canonical_Smiles>
OC(=O)CCCCC1CCSS1

> <MMDid>
1024

> <Molecular_Formula>
C8H14O2S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.043522

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   20.9105  -17.5739    0.0000 C   0  0
   20.9105  -16.1661    0.0000 C   0  0
   22.1137  -18.2844    0.0000 C   0  0
   19.7008  -18.2651    0.0000 C   0  0
   22.1137  -15.4684    0.0000 C   0  0
   23.3360  -17.5739    0.0000 C   0  0
   23.3360  -16.1661    0.0000 C   0  0
   22.1137  -14.0796    0.0000 O   0  0
   24.5455  -18.2651    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  2  0
M  END
> <Source_Id>
C00727

> <Synonyms>
Orcinol
 5-Methyl-1,3-benzenediol
 5-Methylresorcinol
 3,5-Toluenediol
 3,5-Dihydroxytoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orcinol

> <Canonical_Smiles>
Cc1cc(O)cc(O)c1

> <MMDid>
1025

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910582D

 63 71  0  0  1  0            999 V2000
    1.3621    0.5586    0.0000 N   0  0
    0.9172   -0.6172    0.0000 C   0  0  1  0  0  0
    0.6966    0.7793    0.0000 C   0  0
    1.7655    1.1276    0.0000 C   0  0
    0.7034   -1.2724    0.0000 C   0  0  1  0  0  0
    0.3345   -0.1966    0.0000 O   0  0
    0.7000    1.4793    0.0000 C   0  0
    0.0828    0.4241    0.0000 N   0  0
    1.3655    1.6862    0.0000 N   0  0
   -0.0103   -1.2724    0.0000 C   0  0  1  0  0  0
    1.1138   -1.8345    0.0000 O   0  0
   -0.2310   -0.6069    0.0000 C   0  0  1  0  0  0
    0.0897    1.8345    0.0000 C   0  0
   -0.5345    0.7931    0.0000 C   0  0
   -0.1379   -1.9931    0.0000 O   0  0
   -0.5000   -0.4276    0.0000 C   0  0
   -0.5276    1.4862    0.0000 N   0  0
    0.0931    2.5345    0.0000 N   0  0
   -0.1448   -3.0345    0.0000 P   0  0
   -2.2931   -0.4586    0.0000 O   0  0
    0.5552   -3.0345    0.0000 O   0  0
   -0.8414   -3.0345    0.0000 O   0  0
   -0.1276   -3.9793    0.0000 O   0  0
   -2.9621   -0.4586    0.0000 P   0  0
    1.8207   -3.0345    0.0000 C   0  0
   -2.9690    0.7793    0.0000 O   0  0
   -3.6621   -0.4586    0.0000 O   0  0
   -2.9517   -1.3069    0.0000 O   0  0
    2.4862   -3.2414    0.0000 C   0  0  1  0  0  0
   -2.9724    1.7379    0.0000 C   0  0  1  0  0  0
    3.0552   -2.8345    0.0000 O   0  0
    2.7103   -3.9034    0.0000 C   0  0  2  0  0  0
   -2.2621    1.7379    0.0000 C   0  0  2  0  0  0
   -3.1966    2.4069    0.0000 C   0  0  2  0  0  0
    3.6345   -3.2552    0.0000 C   0  0  2  0  0  0
    3.4207   -3.9034    0.0000 C   0  0  2  0  0  0
    2.7069   -4.5828    0.0000 O   0  0
   -2.0483    2.3966    0.0000 C   0  0  1  0  0  0
   -1.8483    1.1759    0.0000 O   0  0
   -2.6276    2.8138    0.0000 O   0  0
   -3.8621    2.6172    0.0000 C   0  0
    4.0759   -2.0828    0.0000 N   0  0
    3.8414   -4.4690    0.0000 O   0  0
   -1.6000    3.5690    0.0000 N   0  0
   -4.5621    2.6172    0.0000 O   0  0
    3.4138   -1.8621    0.0000 C   0  0
    4.5966   -1.4207    0.0000 C   0  0
   -2.2690    3.7862    0.0000 C   0  0
   -1.1966    4.1310    0.0000 C   0  0
    3.4172   -1.1621    0.0000 C   0  0
    2.7966   -2.2103    0.0000 N   0  0
    4.0793   -0.9517    0.0000 N   0  0
   -2.2690    4.4862    0.0000 C   0  0
   -2.8828    3.4345    0.0000 N   0  0
   -1.6000    4.6931    0.0000 N   0  0
    2.8034   -0.8000    0.0000 C   0  0
    2.1862   -1.8517    0.0000 C   0  0
   -2.8759    4.8414    0.0000 C   0  0
   -3.4724    3.7724    0.0000 C   0  0
    2.1931   -1.1517    0.0000 N   0  0
    2.8138   -0.1000    0.0000 N   0  0
   -3.4862    4.4931    0.0000 N   0  0
   -2.8724    5.5448    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 24 26  1  0
 24 27  1  0
 24 28  2  0
 29 25  1  1
 30 26  1  6
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  1  6
 33 38  1  0
 33 39  1  6
 34 40  1  0
 34 41  1  1
 35 42  1  1
 36 43  1  6
 38 44  1  1
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  1  0
 46 50  2  0
 46 51  1  0
 47 52  2  0
 48 53  2  0
 48 54  1  0
 49 55  2  0
 50 56  1  0
 51 57  2  0
 53 58  1  0
 54 59  2  0
 56 60  2  0
 56 61  1  0
 58 62  2  0
 58 63  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 35 36  1  0
 38 40  1  0
 50 52  1  0
 53 55  1  0
 57 60  1  0
 59 62  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  7  16  17  18  19  21  22  23
M  SBL   1  2  19  24
M  SDI   1  4   -1.2897   -0.8000   -1.2897   -0.0517
M  SDI   1  4    1.2517   -2.6517    1.2517   -3.4000
M  END
> <Source_Id>
C00728
C00895

> <Synonyms>
Poly(A)
 Polyadenylic acid
RNA (poly(A))

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Poly(A)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]5[C@@H](CO)O[C@H]([C@@H]5O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]4O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O

> <MMDid>
1026

> <Molecular_Formula>
C30H37N15O16P2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
15

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.201799

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    4.4018  -11.5612    0.0000 C   0  0
    3.6639  -11.2509    0.0000 N   0  0
    5.5811  -11.5543    0.0000 C   0  0
    3.7501  -12.2060    0.0000 C   0  0
    4.3984  -12.3060    0.0000 C   0  0
    6.1363  -12.6819    0.0000 C   0  0  1  0  0  0
    3.7501  -12.6853    0.0000 C   0  0
    5.4880  -12.3060    0.0000 C   0  0
    6.1260  -13.5888    0.0000 O   0  0
    3.6583  -10.4250    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  6
  5  7  1  0
  6  8  1  0
  2 10  1  0
M  END
> <Source_Id>
C00729
C02066
PSEUDOTROPINE
TROPINE
DB04026

> <Synonyms>
Tropine
 3alpha-Tropanol
Pseudotropine
pseudotropine
tropine
Pseudotropine

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Tropine

> <Canonical_Smiles>
CN1C2CCC1CC(O)C2

> <MMDid>
1027

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   21.0218  -17.3362    0.0000 C   0  0
   22.2127  -18.0230    0.0000 C   0  0
   19.8246  -18.0419    0.0000 C   0  0
   21.0218  -15.9563    0.0000 C   0  0
   23.3973  -17.3362    0.0000 C   0  0  2  0  0  0
   18.6336  -17.3362    0.0000 C   0  0
   19.8246  -15.2695    0.0000 C   0  0
   24.5881  -18.0166    0.0000 C   0  0  1  0  0  0
   23.3469  -15.9998    0.0000 N   0  0
   18.6336  -15.9563    0.0000 C   0  0
   25.7728  -17.3300    0.0000 C   0  0
   27.6188  -17.9915    0.0000 N   0  0
   25.7664  -16.0262    0.0000 O   0  0
   28.8854  -17.3300    0.0000 C   0  0  2  0  0  0
   30.0700  -18.0166    0.0000 C   0  0
   28.9107  -15.9626    0.0000 C   0  0
   30.0762  -19.3840    0.0000 C   0  0
   27.7261  -15.2822    0.0000 O   0  0
   30.0952  -15.2758    0.0000 O   0  0
   31.2608  -20.0709    0.0000 C   0  0
   28.8917  -20.0709    0.0000 C   0  0
   24.5922  -19.4331    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  7 10  2  0
 11 12  1  0
 11 13  2  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
  8 11  1  0
  8 22  1  1
M  END
> <Source_Id>
C00732

> <Synonyms>
Ubenimex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ubenimex

> <Canonical_Smiles>
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O

> <MMDid>
1028

> <Molecular_Formula>
C16H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.173608

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.5931   -0.5690    0.0000 C   0  0
   -0.5931    0.2552    0.0000 C   0  0  2  0  0  0
   -1.8931   -0.7241    0.0000 O   0  0
    0.1241   -0.9862    0.0000 C   0  0  1  0  0  0
    0.1241    0.6690    0.0000 O   0  0
   -1.3000    0.6690    0.0000 C   0  0
   -2.7483   -0.8241    0.0000 C   0  0  2  0  0  0
    0.8448   -0.5690    0.0000 C   0  0  2  0  0  0
    0.1241   -1.8069    0.0000 O   0  0
    0.8448    0.2552    0.0000 C   0  0  2  0  0  0
   -2.0138    0.2586    0.0000 O   0  0
   -3.4690   -0.4138    0.0000 O   0  0
   -2.7483   -1.6483    0.0000 C   0  0  1  0  0  0
    1.5586   -0.9862    0.0000 N   0  0
    1.8035    0.5621    0.0000 O   0  0
   -4.1862   -0.8241    0.0000 C   0  0  1  0  0  0
   -3.4690   -2.0655    0.0000 C   0  0  2  0  0  0
   -2.0345   -2.0655    0.0000 N   0  0
    2.9655    1.2793    0.0000 C   0  0
   -4.1862   -1.6483    0.0000 C   0  0  2  0  0  0
   -4.8897   -0.4138    0.0000 C   0  0
   -3.4690   -2.8862    0.0000 O   0  0
    2.9655    2.1000    0.0000 C   0  0  2  0  0  0
    3.6793    0.8586    0.0000 C   0  0  1  0  0  0
   -4.8897   -2.0655    0.0000 O   0  0
   -5.5241   -0.9483    0.0000 O   0  0
    3.6793    2.5069    0.0000 O   0  0
    2.2621    2.5069    0.0000 C   0  0
    4.4000    1.2793    0.0000 C   0  0  2  0  0  0
    3.6793    0.0345    0.0000 O   0  0
    4.4000    2.1000    0.0000 C   0  0  2  0  0  0
    1.6069    2.1517    0.0000 O   0  0
    5.1138    0.8586    0.0000 N   0  0
    5.1138    2.5069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 27 31  1  0
 28 32  1  0
 29 33  1  6
 31 34  1  1
  8 10  1  0
 17 20  1  0
 29 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   4   5   6   8   9  10  11  14  15
M  SBL   1  2   2  18
M  SDI   1  4   -1.1276   -1.0828   -1.1276   -0.1621
M  SDI   1  4    2.4724    1.4000    2.4724    0.4793
M  END
> <Source_Id>
C00734

> <Synonyms>
Chitosan
 beta-1,4-Poly-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chitosan

> <Canonical_Smiles>
N[C@H]1[C@H](O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O

> <MMDid>
1029

> <Molecular_Formula>
C18H35N3O13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.216992

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   25.3915  -16.8055    0.0000 C   0  0  1  0  0  0
   24.2081  -17.4875    0.0000 C   0  0  1  0  0  0
   25.3915  -15.4414    0.0000 C   0  0  1  0  0  0
   27.7583  -16.8055    0.0000 C   0  0
   23.0247  -16.8055    0.0000 C   0  0  1  0  0  0
   24.1965  -18.8575    0.0000 C   0  0
   26.5809  -14.7535    0.0000 C   0  0  2  0  0  0
   24.2081  -14.7535    0.0000 C   0  0
   25.3858  -14.0713    0.0000 C   0  0
   27.7583  -15.4414    0.0000 C   0  0
   21.8356  -17.4875    0.0000 C   0  0  2  0  0  0
   23.0247  -15.4414    0.0000 C   0  0  2  0  0  0
   23.0247  -19.5395    0.0000 C   0  0
   26.5866  -13.3893    0.0000 C   0  0
   21.8356  -18.8575    0.0000 C   0  0
   20.6579  -16.8055    0.0000 C   0  0
   21.8239  -16.1233    0.0000 C   0  0
   21.8356  -14.7535    0.0000 O   0  0
   27.7643  -12.7072    0.0000 C   0  0
   25.3975  -12.7072    0.0000 O   0  0
   20.6579  -19.5395    0.0000 C   0  0
   19.4687  -17.4875    0.0000 C   0  0
   28.9534  -13.3951    0.0000 O   0  0
   19.4687  -18.8575    0.0000 C   0  0
   18.2853  -19.5395    0.0000 O   0  0
   27.9332  -14.3911    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  5  2  1  1
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  1
 14 19  1  0
 14 20  2  0
 15 21  2  0
 16 22  1  0
 19 23  1  0
 21 24  1  0
 24 25  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 22 24  1  0
  7 26  1  6
M  END
> <Source_Id>
C00735
LMST02030001
C00735
M_crtsl_m
M_crtsl_r
DB00741

> <Synonyms>
Cortisol
 Hydrocortisone
 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione
 Kendall's compound F
 Reichstein's substance M
LMST02030001
Cortisol
Cortisol
Cortisol
Hydrocortisone

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Cortisol

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
1030

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   24.5158  -15.4381    0.0000 C   0  0
   23.3475  -14.6905    0.0000 C   0  0
   25.7307  -14.7371    0.0000 C   0  0
   24.4926  -16.8400    0.0000 N   0  0
   22.1326  -15.3446    0.0000 O   0  0
   23.3475  -13.2886    0.0000 O   0  0
   26.9456  -15.4849    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00736
D-CYSTEINE
CYS
DB03201
DB04443

> <Synonyms>
Cysteine
 2-Amino-3-mercaptopropionic acid
D-cysteine
L-cysteine
D-Cysteine
Free Cysteine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cysteine

> <Canonical_Smiles>
NC(CS)C(=O)O

> <MMDid>
1031

> <Molecular_Formula>
C3H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.01975

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   21.5600  -14.8021    0.0000 C   0  0
   21.5600  -16.2119    0.0000 C   0  0
   22.7647  -14.1035    0.0000 O   0  0
   20.3554  -14.1035    0.0000 C   0  0
   22.7647  -16.9232    0.0000 C   0  0
   20.3489  -16.8976    0.0000 O   0  0
   23.9887  -14.8021    0.0000 C   0  0
   19.1441  -14.8021    0.0000 O   0  0
   23.9887  -16.2119    0.0000 C   0  0
   22.7647  -18.3137    0.0000 O   0  0
   25.1934  -14.0972    0.0000 O   0  0
   25.1999  -16.9039    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C00738
C01381
CPD-3607
ALLOSE
L-GALACTOSE
ALPHA-D-GALACTOSE
GALACTOSE
GLC
ALPHA-GLUCOSE
DB02379
DB02687
DB02944
DB03989

> <Synonyms>
D-Hexose
Hexose
L-glucose
D-allose
L-galactose
alpha-D-galactose
beta-D-galactose
beta-D-glucose
alpha-D-glucose
Beta-D-Glucose
Beta-D-Mannose
Alpha-D-Mannose
D-Allopyranose

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug

> <PreferredName>
D-Hexose

> <Canonical_Smiles>
OCC1OC(O)C(O)C(O)C1O

> <MMDid>
1032

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   21.5154  -15.8226    0.0000 C   0  0
   22.7246  -16.5174    0.0000 C   0  0
   20.2994  -16.5174    0.0000 C   0  0
   21.5154  -14.4903    0.0000 O   0  0
   23.9406  -15.8226    0.0000 C   0  0
   22.7246  -18.0597    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00741
HMDB03407
DIACETYL

> <Synonyms>
Diacetyl
 Biacetyl
 Dimethylglyoxal
 2,3-Butanedione
Diacetyl
diacetyl

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Diacetyl

> <Canonical_Smiles>
CC(=O)C(=O)C

> <MMDid>
1033

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 F   0  5
M  CHG  1   1  -1
M  END
> <Source_Id>
C00742
F-

> <Synonyms>
Fluoride
 F-
 Fluoride ion
fluoride

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Fluoride

> <Canonical_Smiles>
[F-]

> <MMDid>
1034

> <Molecular_Formula>
F

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
18.9978542

$$$$

  SciTegic01210910582D

 63 66  0  0  1  0            999 V2000
    1.3276   -1.4966    0.0000 C   0  0  2  0  0  0
    1.9828   -1.8793    0.0000 C   0  0  1  0  0  0
    0.7345   -2.2414    0.0000 O   0  0
    1.3276   -0.7414    0.0000 C   0  0  2  0  0  0
    2.6414   -1.4966    0.0000 C   0  0  2  0  0  0
    1.9828   -2.6345    0.0000 N   0  0
   -0.2207   -2.9828    0.0000 C   0  0  1  0  0  0
    1.9828   -0.3621    0.0000 O   0  0
    0.6759   -0.3621    0.0000 C   0  0
    2.6414   -0.7414    0.0000 C   0  0  1  0  0  0
    3.3000   -1.8793    0.0000 O   0  0
    1.3035   -3.2931    0.0000 C   0  0
    2.7586   -3.3828    0.0000 C   0  0
   -0.2207   -3.7379    0.0000 C   0  0
   -0.8862   -2.6069    0.0000 O   0  0
    3.7897    0.4034    0.0000 O   0  0
   -0.8862   -4.1207    0.0000 C   0  0  1  0  0  0
   -1.5414   -2.9828    0.0000 C   0  0  2  0  0  0
    2.6138    1.8759    0.0000 C   0  0  1  0  0  0
   -1.5414   -3.7379    0.0000 C   0  0  2  0  0  0
   -0.3310   -4.7172    0.0000 C   0  0
   -1.3897   -4.7793    0.0000 O   0  0
   -2.1897   -2.6069    0.0000 C   0  0
    2.6069    2.6483    0.0000 C   0  0  2  0  0  0
    1.9448    1.4793    0.0000 C   0  0  2  0  0  0
   -2.1897   -4.1207    0.0000 O   0  0
    1.9345    3.0241    0.0000 C   0  0
    3.2621    3.0310    0.0000 C   0  0
    1.9483    0.7000    0.0000 C   0  0  1  0  0  0
    1.3414    1.9241    0.0000 C   0  0
    1.9345    3.7931    0.0000 C   0  0  2  0  0  0
    3.9207    2.6586    0.0000 C   0  0
    1.2724    0.3103    0.0000 C   0  0
    2.6069    0.3241    0.0000 O   0  0
    1.2690    4.1655    0.0000 C   0  0
    2.5897    4.1690    0.0000 C   0  0
    4.5724    3.0414    0.0000 O   0  0
    0.6034    0.7241    0.0000 C   0  0
    0.6138    3.7931    0.0000 C   0  0
    1.2690    4.9276    0.0000 O   0  0
   -0.0690    0.3345    0.0000 O   0  0
    0.5966    1.4862    0.0000 O   0  0
    0.6138    3.0241    0.0000 C   0  0
   -0.7241    0.7345    0.0000 C   0  0  1  0  0  0
   -0.0552    2.6483    0.0000 C   0  0
   -0.7345    1.4966    0.0000 C   0  0  2  0  0  0
   -1.4000    0.3448    0.0000 C   0  0
   -0.0655    1.8862    0.0000 C   0  0
   -0.7103    3.0241    0.0000 C   0  0
   -1.3931    1.8793    0.0000 C   0  0
   -1.4034   -0.4138    0.0000 C   0  0
   -2.2931    1.2138    0.0000 O   0  0
   -3.3621    0.3828    0.0000 C   0  0  1  0  0  0
   -3.3621   -0.3724    0.0000 C   0  0  1  0  0  0
   -4.0172    0.7621    0.0000 O   0  0
   -4.0172   -0.7552    0.0000 C   0  0  1  0  0  0
   -2.7000   -0.7552    0.0000 O   0  0
   -4.6759    0.3828    0.0000 C   0  0  1  0  0  0
   -4.6759   -0.3724    0.0000 C   0  0  1  0  0  0
   -4.0172   -1.5103    0.0000 O   0  0
   -2.2414   -1.5069    0.0000 C   0  0
   -5.3276    0.7621    0.0000 C   0  0
   -5.3276   -0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 19 16  1  6
 17 20  1  0
 17 21  1  6
 17 22  1  1
 18 23  1  6
 19 24  1  0
 19 25  1  0
 20 26  1  1
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  6
 27 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  6
 32 37  2  0
 33 38  1  0
 35 39  1  0
 35 40  2  0
 38 41  1  0
 38 42  2  0
 39 43  2  0
 41 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  2  0
 45 49  1  0
 46 50  1  1
 47 51  1  0
 50 52  1  0
 53 52  1  1
 53 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  1  6
 55 58  1  0
 56 59  1  0
 56 60  1  6
 57 61  1  0
 58 62  1  1
 59 63  1  6
  8 10  1  0
 18 20  1  0
 46 48  1  0
 58 59  1  0
M  END
> <Source_Id>
C00744

> <Synonyms>
Macrocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Macrocin

> <Canonical_Smiles>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
(O)[C@H]4OC)\C

> <MMDid>
1035

> <Molecular_Formula>
C45H75NO17

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.503504

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   29.1900  -17.5700    0.0000 C   0  0
   29.1900  -18.9700    0.0000 C   0  0
   30.3800  -19.6700    0.0000 N   0  0
   31.6400  -18.9700    0.0000 C   0  0
   31.6400  -17.5700    0.0000 C   0  0
   30.3800  -16.8700    0.0000 C   0  0
   32.8300  -16.8700    0.0000 C   0  0  2  0  0  0
   34.1600  -17.2200    0.0000 C   0  0
   35.0000  -16.1000    0.0000 C   0  0
   34.0900  -14.9800    0.0000 C   0  0
   32.8300  -15.4700    0.0000 N   0  0
   31.6400  -14.7000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C00745
HMDB01934

> <Synonyms>
Nicotine
 (S)-3-(1-methylpyrrolidin-2-yl)pyridine
 (S)-Nicotine
L(-)-Nicotine pestanal

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nicotine

> <Canonical_Smiles>
CN1CCC[C@H]1c2cccnc2

> <MMDid>
1036

> <Molecular_Formula>
C10H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.115698

$$$$

  SciTegic01210910582D

 69 71  0  0  1  0            999 V2000
   23.9989  -19.7129    0.0000 N   0  0
   24.7540  -20.8497    0.0000 C   0  0  2  0  0  0
   23.1759  -18.6794    0.0000 C   0  0
   24.8511  -18.6794    0.0000 C   0  0
   24.2646  -22.0954    0.0000 C   0  0
   26.0605  -20.4868    0.0000 C   0  0
   23.3936  -17.6516    0.0000 C   0  0  1  0  0  0
   21.9071  -19.1628    0.0000 O   0  0
   26.1201  -19.1933    0.0000 C   0  0
   22.5550  -22.5922    0.0000 N   0  0
   25.1227  -23.1842    0.0000 O   0  0
   25.0267  -16.3942    0.0000 N   0  0
   22.4455  -16.3883    0.0000 C   0  0
   21.6282  -23.5527    0.0000 C   0  0  2  0  0  0
   25.9937  -15.7351    0.0000 C   0  0
   21.1144  -16.9082    0.0000 S   0  0
   20.4131  -22.9475    0.0000 C   0  0
   21.7196  -24.9060    0.0000 C   0  0
   27.0155  -14.8525    0.0000 C   0  0  1  0  0  0
   26.3075  -17.0230    0.0000 O   0  0
   19.9542  -15.2154    0.0000 S   0  0
   18.9214  -22.4465    0.0000 N   0  0
   20.0807  -24.2410    0.0000 O   0  0
   22.9347  -25.5113    0.0000 C   0  0
   26.4604  -13.4500    0.0000 N   0  0
   28.3151  -15.1791    0.0000 C   0  0
   18.9383  -14.3692    0.0000 C   0  0
   17.8144  -22.6934    0.0000 C   0  0
   23.1583  -26.8295    0.0000 C   0  0
   24.1441  -24.8697    0.0000 C   0  0
   26.0662  -11.7211    0.0000 C   0  0
   29.7823  -14.3974    0.0000 C   0  0
   19.3982  -13.1176    0.0000 C   0  0  1  0  0  0
   17.4631  -21.3635    0.0000 C   0  0
   26.9489  -10.1676    0.0000 C   0  0  1  0  0  0
   27.3539  -12.1201    0.0000 O   0  0
   29.4196  -13.1706    0.0000 N   0  0
   31.1121  -14.6880    0.0000 O   0  0
   18.6477  -11.9750    0.0000 C   0  0
   20.7455  -12.7184    0.0000 N   0  0
   18.3283  -20.3300    0.0000 N   0  0
   16.1215  -21.2606    0.0000 O   0  0
   25.3229   -9.7264    0.0000 N   0  0
   28.0435   -9.3575    0.0000 C   0  0
   19.4156  -10.5726    0.0000 N   0  0
   17.3543  -12.3075    0.0000 O   0  0
   24.6087   -8.4502    0.0000 C   0  0
   27.9827   -7.7852    0.0000 C   0  0
   19.3982   -9.1761    0.0000 C   0  0  1  0  0  0
   22.7781   -8.5836    0.0000 C   0  0  1  0  0  0
   25.2503   -7.3990    0.0000 O   0  0
   29.2281   -7.2654    0.0000 C   0  0
   18.3704   -8.2875    0.0000 C   0  0
   20.6803   -8.7289    0.0000 C   0  0
   21.7735   -9.5085    0.0000 N   0  0
   22.4689   -7.2597    0.0000 C   0  0  2  0  0  0
   29.4039   -5.9493    0.0000 N   0  0
   30.3519   -8.1059    0.0000 O   0  0
   17.2090   -8.9583    0.0000 C   0  0
   20.7221   -7.6226    0.0000 O   0  0
   21.1693   -6.8547    0.0000 C   0  0
   23.4487   -6.3407    0.0000 C   0  0
   17.2090  -10.3185    0.0000 C   0  0
   16.0361   -8.2875    0.0000 C   0  0
   20.7455   -5.5835    0.0000 C   0  0
   16.0361  -10.9893    0.0000 C   0  0
   14.8818   -8.9583    0.0000 C   0  0
   14.8876  -10.3185    0.0000 C   0  0
   13.7147  -10.9893    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  1  6
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  1  1
 21 27  1  0
 22 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 33 27  1  1
 28 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 32 38  2  0
 33 39  1  0
 33 40  1  0
 34 41  1  0
 34 42  2  0
 35 43  1  0
 35 44  1  1
 39 45  1  0
 39 46  2  0
 43 47  1  0
 44 48  1  0
 45 49  1  0
 50 47  1  1
 47 51  2  0
 48 52  1  0
 49 53  1  1
 49 54  1  0
 50 55  1  0
 50 56  1  0
 52 57  1  0
 52 58  2  0
 53 59  1  0
 54 60  2  0
 56 61  1  0
 56 62  1  6
 59 63  1  0
 59 64  2  0
 61 65  1  0
 63 66  2  0
 64 67  1  0
 66 68  1  0
 68 69  1  0
  6  9  1  0
 54 55  1  0
 67 68  2  0
M  END
> <Source_Id>
C00746
DB00107

> <Synonyms>
Oxytocin
 Ocytocin
 OT
 OXT
Oxytocin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxytocin

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N

> <MMDid>
1037

> <Molecular_Formula>
C43H66N12O12S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.43646

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   22.1137  -17.5802    0.0000 C   0  0
   20.9141  -16.8719    0.0000 C   0  0
   23.3324  -16.8719    0.0000 C   0  0
   20.9141  -15.4681    0.0000 C   0  0
   23.3324  -15.4681    0.0000 C   0  0
   22.1137  -14.7726    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
M  END
> <Source_Id>
C00747
HMDB00926
PYRIDINE-RING

> <Synonyms>
Pyridine
 Azabenzene
Pyridine
pyridine-ring

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pyridine

> <Canonical_Smiles>
c1ccncc1

> <MMDid>
1038

> <Molecular_Formula>
C5H5N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
79.042199

$$$$

  SciTegic01210910582D

 63 68  0  0  1  0            999 V2000
   16.2350  -13.6324    0.0000 C   0  0
   15.5213  -13.2518    0.0000 C   0  0  2  0  0  0
   16.9776  -13.3581    0.0000 C   0  0
   16.1088  -14.4254    0.0000 N   0  0
   14.9380  -13.8221    0.0000 C   0  0  1  0  0  0
   15.5317  -12.4450    0.0000 C   0  0
   17.6947  -13.6600    0.0000 C   0  0
   15.3089  -14.5530    0.0000 C   0  0
   13.8945  -14.1020    0.0000 C   0  0
   14.6319  -13.0691    0.0000 C   0  0
   14.8346  -12.0362    0.0000 C   0  0
   18.3877  -13.2484    0.0000 C   0  0  2  0  0  0
   17.8665  -14.4496    0.0000 N   0  0
   14.9208  -15.2943    0.0000 C   0  0
   13.3960  -13.5230    0.0000 C   0  0
   14.8449  -11.2323    0.0000 C   0  0
   18.9959  -13.7876    0.0000 C   0  0  1  0  0  0
   18.3843  -12.4313    0.0000 C   0  0
   17.6120  -12.7832    0.0000 C   0  0
   18.6698  -14.5254    0.0000 C   0  0
   15.3089  -16.0320    0.0000 C   0  0
   14.1012  -10.7197    0.0000 O   0  0
   15.5489  -10.8350    0.0000 O   0  0
   19.8027  -13.7842    0.0000 C   0  0
   19.0890  -12.0259    0.0000 C   0  0
   18.9718  -15.2736    0.0000 C   0  0
   14.9380  -16.7602    0.0000 C   0  0
   16.1054  -16.1527    0.0000 N   0  0
   20.2012  -13.0760    0.0000 C   0  0
   19.0890  -11.2225    0.0000 O   0  0
   19.7889  -12.4278    0.0000 O   0  0
   18.6491  -16.0182    0.0000 C   0  0
   15.5179  -17.3200    0.0000 C   0  0
   14.1450  -16.8905    0.0000 C   0  0
   16.2316  -16.9526    0.0000 C   0  0
   21.0114  -13.0691    0.0000 C   0  0
   18.9994  -16.7568    0.0000 C   0  0
   17.8492  -16.1320    0.0000 N   0  0
   15.5110  -18.1303    0.0000 C   0  0
   13.8596  -17.6421    0.0000 C   0  0
   16.9776  -17.2269    0.0000 C   0  0
   21.4093  -12.3692    0.0000 O   0  0
   21.4196  -13.7738    0.0000 O   0  0
   18.4084  -17.3063    0.0000 C   0  0
   19.7785  -16.5444    0.0000 C   0  0
   17.7016  -16.9250    0.0000 C   0  0
   14.8043  -18.5350    0.0000 C   0  0
   13.0666  -17.7801    0.0000 O   0  0
   14.3711  -18.2676    0.0000 O   0  0
   18.4877  -18.1096    0.0000 C   0  0
   20.3523  -17.1070    0.0000 C   0  0
   14.8009  -19.3487    0.0000 C   0  0
   19.2254  -18.4461    0.0000 C   0  0
   21.1315  -16.8940    0.0000 O   0  0
   20.1495  -17.8939    0.0000 O   0  0
   14.1037  -19.7472    0.0000 O   0  0
   15.4937  -19.7541    0.0000 O   0  0
   19.3013  -19.2529    0.0000 C   0  0
   18.6388  -19.7162    0.0000 O   0  0
   20.0426  -19.5859    0.0000 O   0  0
   16.9292  -15.3292    0.0000 Fe  0  0
   13.6496  -12.8045    0.0000 O   0  0
   12.6480  -13.6668    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 14 21  1  0
 16 22  1  0
 16 23  2  0
 17 24  1  6
 18 25  1  0
 20 26  2  0
 21 27  2  0
 21 28  1  0
 24 29  1  0
 25 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 32 37  1  0
 32 38  2  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 36 43  2  0
 37 44  2  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 40 49  2  0
 44 50  1  0
 45 51  1  0
 47 52  1  0
 50 53  1  0
 51 54  1  0
 51 55  2  0
 52 56  1  0
 52 57  2  0
 53 58  1  0
 58 59  1  0
 58 60  2  0
  5  8  1  0
 17 20  1  0
 33 35  2  0
 41 46  2  0
 44 46  1  0
 13 61  1  0
 28 61  1  0
 15 62  2  0
  1  2  1  0
 15 63  1  0
M  END
> <Source_Id>
C00748

> <Synonyms>
Siroheme

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Siroheme

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@H](CCC(=O)O)C2=N/C/1=C\c3c(CC(=O)O)c(CCC(=O)O)c4\C=C\5/N=C(\C=C/6\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)\C(=C\2)\N6[Fe]n34)C(=C5CCC(=O)O)CC(=O)O

> <MMDid>
1039

> <Molecular_Formula>
C42H44FeN4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.2148508

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 W   0  0
M  END
> <Source_Id>
C00753
HMDB01989

> <Synonyms>
Tungsten
Tungsten

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tungsten

> <Canonical_Smiles>
[W]

> <MMDid>
1040

> <Molecular_Formula>
W

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.946706

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   25.4479  -19.7481    0.0000 C   0  0
   25.4479  -18.3491    0.0000 C   0  0
   24.2422  -20.4445    0.0000 C   0  0
   26.6595  -20.4445    0.0000 O   0  0
   24.2422  -17.6467    0.0000 C   0  0
   23.0249  -19.7481    0.0000 C   0  0
   24.2422  -21.8493    0.0000 O   0  0
   23.0249  -18.3491    0.0000 C   0  0
   24.2422  -16.2478    0.0000 C   0  0
   23.0306  -15.5455    0.0000 O   0  0
   27.8804  -19.7365    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  1  0
  9 10  2  0
  6  8  2  0
  4 11  1  0
M  END
> <Source_Id>
C00755
VANILLIN
D00091

> <Synonyms>
4-Hydroxy-3-methoxy-benzaldehyde
 Vanillin
 Vanillaldehyde
 4-Hydroxy-3-methoxybenzaldehyde
vanillin
Vanillin (NF)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Hydroxy-3-methoxy-benzaldehyde

> <Canonical_Smiles>
COc1cc(C=O)ccc1O

> <MMDid>
1041

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.1200  -16.5496    0.0000 C   0  0
   20.9072  -15.8530    0.0000 C   0  0
   23.3328  -15.8530    0.0000 C   0  0
   19.6881  -16.5496    0.0000 C   0  0
   24.5519  -16.5496    0.0000 C   0  0
   18.4753  -15.8530    0.0000 C   0  0
   25.7647  -15.8530    0.0000 C   0  0
   17.2625  -16.5496    0.0000 C   0  0
   26.9775  -16.5496    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C00756
HMDB01183
OCTANOL

> <Synonyms>
1-Octanol
Octanol
octanol

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Octanol

> <Canonical_Smiles>
CCCCCCCCO

> <MMDid>
1042

> <Molecular_Formula>
C8H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.135765

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
   23.1048  -11.2046    0.0000 C   0  0
   23.1048  -12.6055    0.0000 C   0  0
   24.3179  -13.3059    0.0000 C   0  0
   25.5311  -12.6055    0.0000 C   0  0
   25.5311  -11.2046    0.0000 C   0  0
   24.3179  -10.5042    0.0000 C   0  0
   26.7443  -13.3059    0.0000 C   0  0
   27.9574  -12.6055    0.0000 N   0  3
   27.9574  -11.2046    0.0000 C   0  0
   26.7443  -10.5042    0.0000 C   0  0
   26.7443  -14.7068    0.0000 C   0  0
   27.9574  -15.4072    0.0000 C   0  0
   29.1707  -14.7068    0.0000 C   0  0
   29.1707  -13.3059    0.0000 C   0  0
   27.9574  -16.8081    0.0000 C   0  0
   29.1707  -17.5085    0.0000 C   0  0
   30.3838  -16.8081    0.0000 C   0  0
   30.3838  -15.4072    0.0000 C   0  0
   21.7724  -10.7718    0.0000 O   0  0
   20.9490  -11.9051    0.0000 C   0  0
   21.7724  -13.0384    0.0000 O   0  0
   31.6011  -14.7045    0.0000 O   0  0
   32.7993  -15.3964    0.0000 C   0  0
   31.6011  -17.5108    0.0000 O   0  0
   32.7993  -16.8189    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
  2 21  1  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C00757
HMDB03409
D00092
D06817
DB04115

> <Synonyms>
Berberine
 Umbellatine
Berberine
Coptis rhizome (JP15)
 Berberine
 Coptis rhizome (TN)
Powdered coptis rhizome (JP15)
 Berberine
 Coptis rhizome (TN)
Berberine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Berberine

> <Canonical_Smiles>
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <MMDid>
1043

> <Molecular_Formula>
C20H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
336.124133

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   22.6170  -16.1885    0.0000 C   0  0
   22.6170  -17.5900    0.0000 C   0  0
   21.4002  -15.5004    0.0000 C   0  0
   23.8340  -15.4812    0.0000 C   0  0
   21.4002  -18.3035    0.0000 C   0  0
   23.8403  -18.2971    0.0000 O   0  0
   20.2025  -16.1885    0.0000 C   0  0
   21.4002  -14.1114    0.0000 O   0  0
   25.0571  -16.1820    0.0000 C   0  0
   20.2025  -17.5900    0.0000 C   0  0
   25.0636  -17.5963    0.0000 C   0  0
   18.8709  -15.7680    0.0000 C   0  0
   18.8709  -18.0233    0.0000 O   0  0
   26.2676  -18.2908    0.0000 O   0  0
   18.0556  -16.8828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
  7 10  2  0
  9 11  1  0
 13 15  1  0
M  END
> <Source_Id>
C00758
BERGAPTOL

> <Synonyms>
Bergaptol
 5-Hydroxypsoralen
 5-Hydroxyfuranocoumarin
bergaptol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Bergaptol

> <Canonical_Smiles>
Oc1c2C=CC(=O)Oc2cc3occc13

> <MMDid>
1044

> <Molecular_Formula>
C11H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.02661

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   32.1650  -16.1995    0.0000 C   0  0
   32.1650  -17.6016    0.0000 C   0  0
   33.3792  -18.3026    0.0000 C   0  0
   34.5934  -17.6016    0.0000 C   0  0
   34.5934  -16.1995    0.0000 C   0  0
   33.3792  -15.4985    0.0000 C   0  0
   35.8263  -15.4875    0.0000 O   0  0
   35.8263  -14.0855    0.0000 C   0  0
   35.8263  -18.3136    0.0000 O   0  0
   30.9508  -15.4985    0.0000 C   0  0
   29.7536  -16.1899    0.0000 C   0  0
   28.5644  -15.5034    0.0000 C   0  0
   37.0405  -19.0147    0.0000 C   0  0  2  0  0  0
   37.0408  -20.4053    0.0000 O   0  0
   38.2552  -21.1061    0.0000 C   0  0  1  0  0  0
   39.4693  -20.4049    0.0000 C   0  0  2  0  0  0
   39.4690  -19.0143    0.0000 C   0  0  1  0  0  0
   38.2546  -18.3134    0.0000 C   0  0  1  0  0  0
   38.2554  -22.5088    0.0000 C   0  0
   39.4761  -23.2133    0.0000 O   0  0
   40.6736  -21.1001    0.0000 O   0  0
   40.6775  -18.3161    0.0000 O   0  0
   38.2543  -16.9006    0.0000 O   0  0
   28.5644  -14.1034    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 13  9  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 15 19  1  1
 19 20  1  0
 16 21  1  6
 17 22  1  1
 18 23  1  6
 12 24  1  0
M  END
> <Source_Id>
C00761

> <Synonyms>
Coniferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coniferin

> <Canonical_Smiles>
COc1cc(\C=C\CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
1045

> <Molecular_Formula>
C16H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.13147

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    5.6756  -16.9748    0.0000 C   0  0
    5.6756  -18.3385    0.0000 C   0  0
    6.8565  -19.0203    0.0000 C   0  0
    8.0376  -18.3385    0.0000 C   0  0
    8.0376  -16.9748    0.0000 C   0  0  2  0  0  0
    6.8565  -16.2929    0.0000 C   0  0
    9.2185  -19.0203    0.0000 C   0  0
   10.3994  -18.3385    0.0000 C   0  0
   10.3994  -16.9748    0.0000 C   0  0  2  0  0  0
    9.2185  -16.2929    0.0000 C   0  0  2  0  0  0
   11.5805  -16.2929    0.0000 C   0  0  1  0  0  0
   11.5805  -14.9293    0.0000 C   0  0  2  0  0  0
   10.3994  -14.2474    0.0000 C   0  0
    9.2185  -14.9293    0.0000 C   0  0
   13.9424  -16.2929    0.0000 C   0  0
   13.9424  -14.9293    0.0000 C   0  0
   12.7614  -14.2474    0.0000 C   0  0  2  0  0  0
    8.0376  -15.6111    0.0000 C   0  0
   11.5805  -13.5656    0.0000 C   0  0
   12.7614  -12.5429    0.0000 C   0  0
    4.4946  -19.0203    0.0000 O   0  0
    8.0395  -14.2486    0.0000 O   0  0
   13.9464  -11.8588    0.0000 C   0  0
   11.5844  -11.8633    0.0000 O   0  0
   13.9424  -13.5656    0.0000 O   0  0
   15.1128  -12.5323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
 12 19  1  1
 17 20  1  1
  2 21  2  0
 14 22  2  0
 20 23  1  0
 20 24  2  0
 17 25  1  6
 23 26  1  0
M  END
> <Source_Id>
C00762
HMDB02802
LMST02030090
C00762
M_cortsn_r

> <Synonyms>
Cortisone
 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione
 Kendall's compound E
 Reichstein's substance Fa
Cortisone
LMST02030090
Cortisone
Cortisone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cortisone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
1046

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.2793    0.5793    0.0000 C   0  0  3  0  0  0
    0.2793   -0.2379    0.0000 C   0  0  1  0  0  0
   -0.4138    0.9931    0.0000 O   0  0
    0.9897    0.9931    0.0000 C   0  0
    1.0897    0.1276    0.0000 O   0  0
   -0.4138   -0.6414    0.0000 C   0  0  2  0  0  0
    0.9897   -0.6414    0.0000 O   0  0
   -1.1276    0.5793    0.0000 C   0  0
    1.6965    0.5793    0.0000 O   0  0
   -1.1276   -0.2379    0.0000 C   0  0  1  0  0  0
   -0.4138   -1.4586    0.0000 O   0  0
   -1.8345   -0.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  1
 10 12  1  6
  8 10  1  0
M  END
> <Source_Id>
C00764

> <Synonyms>
D-Sorbose
 D-xylo-Hexulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Sorbose

> <Canonical_Smiles>
OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1047

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 85 95  0  0  1  0            999 V2000
    2.8828    2.9241    0.0000 C   0  0  2  0  0  0
    3.4310    3.2379    0.0000 C   0  0  2  0  0  0
    2.8828    2.3000    0.0000 C   0  0  2  0  0  0
    2.3379    3.2345    0.0000 C   0  0
    2.8793    3.5379    0.0000 C   0  0
    3.9690    2.9207    0.0000 C   0  0  2  0  0  0
    3.4310    3.8690    0.0000 C   0  0  1  0  0  0
    2.3414    1.9828    0.0000 C   0  0  1  0  0  0
    3.9655    2.2966    0.0000 C   0  0  1  0  0  0
    1.8069    2.9483    0.0000 C   0  0
    4.4966    3.2345    0.0000 O   0  0
    4.5034    3.8621    0.0000 C   0  0  2  0  0  0
    3.0035    4.2966    0.0000 C   0  0
    1.8035    2.2897    0.0000 C   0  0  2  0  0  0
    2.3517    1.4517    0.0000 C   0  0
    4.4000    1.8621    0.0000 O   0  0
    4.9724    4.0138    0.0000 C   0  0
    4.9414    4.5069    0.0000 O   0  0
    1.2655    1.9793    0.0000 C   0  0  2  0  0  0
    1.8069    1.0517    0.0000 C   0  0
    5.6690    3.8034    0.0000 C   0  0
    5.4379    4.1621    0.0000 C   0  0
    1.2655    1.3586    0.0000 C   0  0  1  0  0  0
    0.7310    2.2862    0.0000 C   0  0
    1.2586    2.5897    0.0000 C   0  0
    5.9759    4.3517    0.0000 C   0  0
    0.7310    1.0483    0.0000 C   0  0
    0.2000    1.9793    0.0000 C   0  0  2  0  0  0
    6.4793    4.1345    0.0000 C   0  0
    0.2000    1.3586    0.0000 C   0  0  2  0  0  0
   -0.3276    2.2862    0.0000 O   0  0
   -0.3310    1.0586    0.0000 O   0  0
   -0.8621    0.7483    0.0000 C   0  0  2  0  0  0
   -1.4000    1.0517    0.0000 O   0  0
   -0.8621    0.1276    0.0000 C   0  0  1  0  0  0
   -1.9276    0.7483    0.0000 C   0  0  1  0  0  0
   -1.4000   -0.1862    0.0000 C   0  0  2  0  0  0
   -0.3310   -0.1724    0.0000 O   0  0
   -1.9276    0.1276    0.0000 C   0  0  1  0  0  0
   -2.4586    1.0517    0.0000 C   0  0
   -1.4000   -0.7931    0.0000 O   0  0
   -2.4621   -0.1724    0.0000 O   0  0
   -2.4586    1.6655    0.0000 O   0  0
   -2.9862   -0.4793    0.0000 C   0  0  1  0  0  0
   -2.9862   -1.1000    0.0000 C   0  0  1  0  0  0
   -3.5241   -0.1759    0.0000 O   0  0
   -3.5241   -1.4103    0.0000 C   0  0  1  0  0  0
   -2.5103   -1.6586    0.0000 O   0  0
   -4.0517   -0.4793    0.0000 C   0  0  1  0  0  0
   -3.5241   -2.0241    0.0000 O   0  0
   -4.0517   -1.1000    0.0000 C   0  0  1  0  0  0
   -1.5621   -2.1034    0.0000 C   0  0  1  0  0  0
   -4.5828   -0.1759    0.0000 C   0  0
   -4.2000   -2.5690    0.0000 C   0  0  1  0  0  0
   -4.5828   -1.4034    0.0000 O   0  0
   -1.0310   -1.7966    0.0000 C   0  0  1  0  0  0
   -1.5621   -2.7207    0.0000 O   0  0
   -4.5828    0.4379    0.0000 O   0  0
   -4.2000   -3.1897    0.0000 C   0  0  1  0  0  0
   -4.7379   -2.2655    0.0000 O   0  0
   -0.4931   -2.1034    0.0000 C   0  0  1  0  0  0
   -1.0310   -1.1828    0.0000 O   0  0
   -1.0310   -3.0276    0.0000 C   0  0  1  0  0  0
   -4.7379   -3.5034    0.0000 C   0  0  2  0  0  0
   -3.6724   -3.4931    0.0000 O   0  0
   -5.2655   -2.5690    0.0000 C   0  0
    0.2552   -1.6828    0.0000 O   0  0
   -0.4793   -2.7379    0.0000 C   0  0  2  0  0  0
   -1.0345   -3.6414    0.0000 C   0  0
   -5.2655   -3.1897    0.0000 C   0  0  1  0  0  0
   -4.7379   -4.1138    0.0000 O   0  0
    1.1172   -1.9621    0.0000 C   0  0  2  0  0  0
    0.0310   -3.0276    0.0000 O   0  0
   -1.5621   -3.9448    0.0000 O   0  0
   -5.7966   -3.4897    0.0000 O   0  0
    1.1172   -2.5793    0.0000 O   0  0
    1.6517   -1.6483    0.0000 C   0  0  1  0  0  0
    1.6483   -2.8862    0.0000 C   0  0  1  0  0  0
    2.1897   -1.9621    0.0000 C   0  0  2  0  0  0
    1.6517   -1.0414    0.0000 O   0  0
    2.1793   -2.5724    0.0000 C   0  0  2  0  0  0
    1.6414   -3.4931    0.0000 C   0  0
    2.7172   -1.6586    0.0000 O   0  0
    2.7103   -2.8862    0.0000 O   0  0
    1.1172   -3.7966    0.0000 O   0  0
  2  1  1  1
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  6
  8 14  1  0
  8 15  1  6
  9 16  1  1
 12 17  1  0
 12 18  1  6
 14 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  1
 21 26  1  0
 23 27  1  1
 24 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  6
 30 32  1  1
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  0
 36 40  1  1
 37 41  1  1
 39 42  1  1
 40 43  1  0
 44 42  1  1
 44 45  1  0
 44 46  1  0
 45 47  1  0
 45 48  1  6
 46 49  1  0
 47 50  1  1
 47 51  1  0
 52 48  1  1
 49 53  1  1
 54 50  1  1
 51 55  1  6
 52 56  1  0
 52 57  1  0
 53 58  1  0
 54 59  1  0
 54 60  1  0
 56 61  1  0
 56 62  1  6
 57 63  1  0
 59 64  1  0
 59 65  1  6
 60 66  1  0
 61 67  1  1
 61 68  1  0
 63 69  1  1
 64 70  1  0
 64 71  1  1
 72 67  1  1
 68 73  1  1
 69 74  1  0
 70 75  1  6
 72 76  1  0
 72 77  1  0
 76 78  1  0
 77 79  1  0
 77 80  1  6
 78 81  1  0
 78 82  1  1
 79 83  1  1
 81 84  1  6
 82 85  1  0
  6  9  1  0
 14 10  1  1
 11 12  1  0
 20 23  1  0
 22 26  1  0
 28 30  1  0
 37 39  1  0
 49 51  1  0
 63 68  1  0
 66 70  1  0
 79 81  1  0
M  END
> <Source_Id>
C00765

> <Synonyms>
Digitonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Digitonin

> <Canonical_Smiles>
CC1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]
%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
1048

> <Molecular_Formula>
C56H92O29

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1228.572435

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    7.7700  -25.2700    0.0000 C   0  0
    7.7700  -26.6700    0.0000 C   0  0
    8.9824  -27.3700    0.0000 C   0  0
   10.1949  -26.6700    0.0000 C   0  0
   10.1949  -25.2700    0.0000 C   0  0
    8.9824  -24.5700    0.0000 C   0  0
   11.4073  -27.3700    0.0000 C   0  0
   12.6197  -26.6700    0.0000 C   0  0
   12.6197  -25.2700    0.0000 C   0  0
   11.4073  -24.5700    0.0000 O   0  0
   13.8173  -24.5785    0.0000 C   0  0
   11.4073  -28.7700    0.0000 O   0  0
   15.0056  -25.2645    0.0000 C   0  0
   16.2180  -24.5645    0.0000 C   0  0
   16.2180  -23.1645    0.0000 C   0  0
   15.0297  -22.4785    0.0000 C   0  0
   13.8173  -23.1785    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
  7 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
M  END
> <Source_Id>
C00766
CPD-2043

> <Synonyms>
Flavanone
 2,3-Dihydroflavone
(2S)-flavanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Flavanone

> <Canonical_Smiles>
O=C1CC(Oc2ccccc12)c3ccccc3

> <MMDid>
1049

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   22.1306  -15.4687    0.0000 C   0  0
   22.1306  -16.8713    0.0000 C   0  0
   22.1242  -14.0728    0.0000 C   0  0
   20.7281  -15.4752    0.0000 O   0  0
   22.1371  -18.2672    0.0000 C   0  0
   23.5330  -16.8648    0.0000 O   0  0
   22.1242  -12.6701    0.0000 C   0  0
   23.5267  -14.0662    0.0000 O   0  0
   22.1371  -19.6699    0.0000 C   0  0
   23.5330  -18.2672    0.0000 O   0  0
   20.9081  -11.9753    0.0000 O   0  0
   23.3336  -11.9690    0.0000 O   0  0
   23.3530  -20.3647    0.0000 O   0  0
   20.9275  -20.3710    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
  9 14  2  0
M  END
> <Source_Id>
C00767
C00818
C00879
C01357
C01807
D-GALACTARATE
D-GLUCARATE

> <Synonyms>
Glucarate
 Glucaric acid
D-Glucarate
 D-Glucaric acid
 L-Gularic acid
 d-Saccharic acid
 D-Glucosaccharic acid
D-Galactarate
 D-Mucic acid
 D-Galactaric acid
Mucin
Galactarate
 Mucic acid
 Galactaric acid
D-galactarate
D-glucarate

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glucarate

> <Canonical_Smiles>
OC(C(O)C(O)C(=O)O)C(O)C(=O)O

> <MMDid>
1050

> <Molecular_Formula>
C6H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.03757

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   24.9301  -16.1704    0.0000 C   0  0
   23.7417  -15.4887    0.0000 C   0  0
   24.9301  -17.4169    0.0000 C   0  0
   27.0970  -16.1704    0.0000 N   0  0
   22.5476  -16.1704    0.0000 C   0  0
   26.0077  -18.0402    0.0000 N   0  0
   27.0970  -17.4169    0.0000 C   0  0
   21.3651  -15.4887    0.0000 C   0  0
   20.1709  -16.1704    0.0000 O   0  0
   21.3651  -14.1082    0.0000 O   0  0
   22.5446  -17.5700    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  6  7  1  0
  5 11  1  0
M  END
> <Source_Id>
C00768

> <Synonyms>
Histidine
 DL-Histidine
 alpha-Amino-1H-imidazole-4-propionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Histidine

> <Canonical_Smiles>
NC(Cc1c[nH]cn1)C(=O)O

> <MMDid>
1051

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    0.2034   -0.8724    0.0000 C   0  0  1  0  0  0
    0.9241   -0.4517    0.0000 C   0  0  2  0  0  0
    0.2034   -1.7000    0.0000 O   0  0
   -0.5172   -0.4517    0.0000 C   0  0  1  0  0  0
    0.9241    0.3724    0.0000 C   0  0
    1.6414   -0.8724    0.0000 O   0  0
   -1.8621   -2.7828    0.0000 C   0  0
   -0.5172    0.3724    0.0000 C   0  0  2  0  0  0
   -1.2276   -0.8724    0.0000 O   0  0
    2.6655    1.6483    0.0000 O   0  0
    0.2034    0.7897    0.0000 O   0  0
   -2.5897   -2.3621    0.0000 O   0  0
   -1.8621   -3.6069    0.0000 C   0  0  1  0  0  0
   -1.2345    0.7828    0.0000 C   0  0
    2.6655    2.4793    0.0000 C   0  0  1  0  0  0
   -3.3034   -2.7828    0.0000 C   0  0  1  0  0  0
   -2.5897   -4.0207    0.0000 C   0  0  2  0  0  0
   -1.1448   -4.0207    0.0000 O   0  0
   -1.2379    1.6138    0.0000 O   0  0
    1.9552    2.8966    0.0000 C   0  0  1  0  0  0
    3.3931    2.8966    0.0000 C   0  0  2  0  0  0
   -3.3034   -3.6069    0.0000 C   0  0  2  0  0  0
   -4.0241   -2.3690    0.0000 C   0  0
   -2.5897   -4.8517    0.0000 O   0  0
    1.9552    3.7207    0.0000 C   0  0  2  0  0  0
    1.2379    2.4793    0.0000 O   0  0
    3.3931    3.7207    0.0000 C   0  0  3  0  0  0
    4.1138    2.4793    0.0000 O   0  0
   -4.0207   -4.0207    0.0000 O   0  0
   -4.0276   -1.5379    0.0000 O   0  0
    2.6655    4.1414    0.0000 O   0  0
    1.2310    4.1345    0.0000 C   0  0
    4.1138    4.1414    0.0000 O   0  0
    1.2310    4.9586    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 15 10  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 14 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 16 23  1  1
 17 24  1  1
 20 25  1  0
 20 26  1  6
 21 27  1  0
 21 28  1  6
 22 29  1  6
 23 30  1  0
 25 31  1  0
 25 32  1  1
 27 33  1  4
 32 34  1  0
  8 11  1  0
 17 22  1  0
 27 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   3   4   5   6   8   9  11  14  19
M  SBL   1  2   6   9
M  SDI   1  4   -0.9690   -2.6828   -0.9690   -1.7621
M  SDI   1  4    1.6207    1.4897    1.6207    0.5483
M  END
> <Source_Id>
C00771

> <Synonyms>
Laminarin
 Laminaran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laminarin

> <Canonical_Smiles>
OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](CO)OC(O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1052

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.7483    0.0000 C   0  0
   -0.7172    0.3345    0.0000 C   0  0
    0.7241    0.3345    0.0000 C   0  0
    0.7034    1.1655    0.0000 C   0  0
   -0.7207    1.1621    0.0000 O   0  0
   -0.7172   -0.5000    0.0000 C   0  0
    0.7241   -0.5000    0.0000 C   0  0
    0.0000   -0.9207    0.0000 O   0  0
   -1.4310   -0.9103    0.0000 O   0  0
    1.4379   -0.9103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  7  8  1  0
M  END
> <Source_Id>
C00772

> <Synonyms>
Mevaldate
 Mevaldic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mevaldate

> <Canonical_Smiles>
CC1(O)CC(O)OC(=O)C1

> <MMDid>
1053

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 48 47  0  0  1  0            999 V2000
   -0.3000    0.0138    0.0000 C   0  0
   -0.9897   -0.2931    0.0000 N   0  0
    0.1793   -0.2931    0.0000 C   0  0
   -0.3000    0.5724    0.0000 C   0  0
   -1.5000    0.0138    0.0000 C   0  0
    0.6655    0.0138    0.0000 C   0  0
    0.1793   -0.8517    0.0000 O   0  0
    0.1793    0.8517    0.0000 C   0  0
   -1.9828   -0.2931    0.0000 C   0  0  1  0  0  0
   -1.5000    0.5724    0.0000 O   0  0
    1.1759   -0.2931    0.0000 C   0  0
    0.1793    1.4138    0.0000 C   0  0
    0.6655    0.5724    0.0000 C   0  0
   -2.6690    0.0138    0.0000 N   0  0
   -1.9828   -0.9345    0.0000 C   0  0
    1.6586    0.0138    0.0000 N   0  0
    1.1759   -0.8517    0.0000 O   0  0
   -3.1517   -0.2931    0.0000 C   0  0
   -2.4655   -1.2379    0.0000 C   0  0
   -1.5000   -1.2103    0.0000 C   0  0
    2.2966   -0.2931    0.0000 C   0  0  2  0  0  0
   -3.6310    0.0138    0.0000 C   0  0  1  0  0  0
   -3.1517   -0.8517    0.0000 O   0  0
    2.8069    0.0138    0.0000 C   0  0
    2.2966   -0.8517    0.0000 C   0  0
   -4.3207   -0.2931    0.0000 N   0  0
   -3.6310    0.7276    0.0000 C   0  0
    3.5448   -0.2931    0.0000 N   0  0
    2.8069    0.5724    0.0000 O   0  0
   -4.8345    0.0138    0.0000 C   0  0
   -3.1517    1.0069    0.0000 C   0  0
   -4.1414    1.0069    0.0000 C   0  0
    4.0552    0.0138    0.0000 C   0  0
   -5.3172   -0.2931    0.0000 C   0  0
   -4.8345    0.5724    0.0000 O   0  0
    4.5414   -0.2931    0.0000 C   0  0
    4.0552    0.5724    0.0000 C   0  0
   -5.8069    0.0138    0.0000 C   0  0
    5.0207    0.0138    0.0000 C   0  0
    4.5414   -0.8517    0.0000 O   0  0
    4.5414    0.8517    0.0000 C   0  0
   -6.2586   -0.2931    0.0000 C   0  0
   -5.8069    0.5724    0.0000 C   0  0
    5.5345   -0.2931    0.0000 C   0  0
    4.5414    1.4138    0.0000 C   0  0
    5.0207    0.5724    0.0000 C   0  0
    6.0172    0.0138    0.0000 O   0  0
    5.5345   -0.8517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  6
 11 16  1  0
 11 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  2  0
 21 24  1  0
 21 25  1  6
 22 26  1  0
 22 27  1  1
 24 28  1  0
 24 29  2  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 30 34  1  0
 30 35  2  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 36 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 38 43  1  0
 39 44  1  0
 41 45  1  0
 41 46  1  0
 44 47  1  0
 44 48  2  0
M  END
> <Source_Id>
C00773

> <Synonyms>
Pepstatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pepstatin

> <Canonical_Smiles>
CC(C)CC(NC(=O)[C@H](C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(O)CC(=O)O

> <MMDid>
1054

> <Molecular_Formula>
C34H63N5O9

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.46258

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   20.3557  -17.2570    0.0000 C   0  0
   21.5628  -17.9504    0.0000 C   0  0
   19.1295  -17.9695    0.0000 C   0  0
   20.3557  -15.8444    0.0000 C   0  0
   22.7696  -17.2505    0.0000 C   0  0
   21.5691  -19.3499    0.0000 O   0  0
   17.9224  -17.2570    0.0000 C   0  0
   19.1229  -19.3691    0.0000 O   0  0
   19.1295  -15.1447    0.0000 C   0  0
   21.5628  -15.1447    0.0000 O   0  0
   22.7696  -15.8572    0.0000 C   0  0
   17.9224  -15.8444    0.0000 C   0  0
   23.9767  -15.1575    0.0000 C   0  0
   16.7090  -15.1447    0.0000 O   0  0
   25.1901  -15.8509    0.0000 C   0  0
   23.9767  -13.7706    0.0000 C   0  0
   26.4037  -15.1575    0.0000 C   0  0
   25.1772  -13.0581    0.0000 C   0  0
   26.3908  -13.7578    0.0000 C   0  0
   27.5977  -13.0515    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  9 12  2  0
 18 19  2  0
M  END
> <Source_Id>
C00774
HMDB03306
PHLORETIN

> <Synonyms>
Phloretin
Phloretin
phloretin

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phloretin

> <Canonical_Smiles>
Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1

> <MMDid>
1055

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   17.3247  -15.7429    0.0000 C   0  0
   17.3247  -17.1420    0.0000 C   0  0
   16.1099  -15.0496    0.0000 C   0  0
   18.5202  -15.0434    0.0000 C   0  0
   16.1099  -17.8480    0.0000 C   0  0
   17.8603  -18.7470    0.0000 C   0  0
   18.6474  -17.4919    0.0000 C   0  0
   14.9143  -15.7429    0.0000 C   0  0
   16.1035  -13.6632    0.0000 C   0  0
   19.7224  -15.7366    0.0000 C   0  0
   14.9143  -17.1420    0.0000 C   0  0
   20.9178  -15.0369    0.0000 C   0  0
   22.1136  -15.7302    0.0000 C   0  0
   20.9116  -13.6570    0.0000 C   0  0
   23.3093  -15.0306    0.0000 C   0  0
   24.5112  -15.7175    0.0000 C   0  0
   25.7069  -15.0244    0.0000 C   0  0
   26.9089  -15.7112    0.0000 C   0  0
   25.7005  -13.6442    0.0000 C   0  0
   28.1046  -15.0179    0.0000 C   0  0
   29.3002  -15.7112    0.0000 O   0  0
   28.0918  -13.6378    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  8 11  1  0
M  END
> <Source_Id>
C00777
HMDB02369
LMPR01090019
D00094
D02815
DB00523

> <Synonyms>
Retinoate
 Retinoic acid
 Vitamin A acid
 all-trans-Retinoate
 Acide retinoique (French) (DSL)
 Tretinoine (French) (EINECS)
 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8- nonatetraenoic acid (ECL)
 (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8- nonatetraenoic acid
 beta-Retinoic acid
 AGN 100335
 all-(E)-Retinoic acid
 all-trans-beta-Retinoic acid
 all-trans-Retinoic acid
 all-trans-Tretinoin
 all-trans-Vitamin A acid
 Ro 1-5488
 trans-Retinoic acid
 Tretin M
 all-trans-Vitamin A1 acid
9-cis-Retinoic acid
LMPR01090019
Tretinoin (JAN/USP/INN)
 Avita (TN)
 Renova (TN)
 Retin A (TN)
 Tretinoin (TN)
 Vesanoid (TN)
Alitretinoin (USAN)
 Panretin (TN)
Alitretinoin

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Retinoate

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
1056

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   22.1137  -17.5587    0.0000 C   0  0
   22.1137  -16.1565    0.0000 C   0  0
   20.8961  -18.2663    0.0000 C   0  0
   23.3374  -18.2663    0.0000 C   0  0
   20.8961  -15.4681    0.0000 C   0  0
   23.3311  -15.4489    0.0000 C   0  0
   19.6979  -17.5587    0.0000 C   0  0
   24.5613  -17.5652    0.0000 C   0  0  1  0  0  0
   19.6979  -16.1565    0.0000 C   0  0
   20.8961  -14.0784    0.0000 O   0  0
   24.5548  -16.1500    0.0000 C   0  0
   23.3247  -14.0594    0.0000 O   0  0
   18.5631  -18.1771    0.0000 O   0  0
   25.8359  -18.3299    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  1
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C00779

> <Synonyms>
Scytalone
 3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scytalone

> <Canonical_Smiles>
O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1

> <MMDid>
1057

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.0966    0.1379    0.0000 C   0  0
    0.0966    0.9690    0.0000 C   0  0
    0.8897   -0.1138    0.0000 C   0  0
   -0.6207   -0.2759    0.0000 C   0  0
    0.8862    1.2172    0.0000 N   0  0
   -0.6207    1.3862    0.0000 C   0  0
    1.3690    0.5552    0.0000 C   0  0
    1.1483   -0.8966    0.0000 C   0  0
   -1.3310    0.1379    0.0000 C   0  0
   -1.3310    0.9655    0.0000 C   0  0
    0.6000   -1.5138    0.0000 C   0  0
   -2.0448   -0.2759    0.0000 O   0  0
    0.8621   -2.2966    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C00780
HMDB00259

> <Synonyms>
3-(2-Aminoethyl)-1H-indol-5-ol
 Serotonin
 5-Hydroxytryptamine
 Enteramine
Serotonin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-(2-Aminoethyl)-1H-indol-5-ol

> <Canonical_Smiles>
NCCc1c[nH]c2ccc(O)cc12

> <MMDid>
1058

> <Molecular_Formula>
C10H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.094963

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    1.0538  -11.0900    0.0000 C   0  0
    0.2358  -10.5127    0.0000 C   0  0
    0.1910  -11.0900    0.0000 C   0  0
   -0.2418   -9.9918    0.0000 N   0  0
   -0.3465  -10.8468    0.0000 C   0  0
   -0.6436  -11.4691    0.0000 C   0  0
    1.0538  -10.5127    0.0000 C   0  0
    1.6044  -11.3618    0.0000 C   0  0
    2.2208  -11.9101    0.0000 O   0  0
   -0.2500   -9.1667    0.0000 C   0  0
  7  8  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  4  1  0
  5  6  1  0
  8  1  1  0
  8  9  2  0
  7  2  1  0
  4 10  1  0
M  END
> <Source_Id>
C00783
TROPINONE
DB01874

> <Synonyms>
Tropinone
 3-Tropanone
tropinone
Tropinone

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Tropinone

> <Canonical_Smiles>
CN1C2CCC1CC(=O)C2

> <MMDid>
1059

> <Molecular_Formula>
C8H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.099714

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   21.0088  -16.1898    0.0000 C   0  0
   22.1323  -15.5289    0.0000 C   0  0
   21.0088  -17.4997    0.0000 C   0  0
   18.7557  -16.1898    0.0000 N   0  0
   23.2679  -16.1718    0.0000 C   0  0
   19.8792  -18.1486    0.0000 N   0  0
   18.7557  -17.4997    0.0000 C   0  0
   24.3914  -15.5109    0.0000 C   0  0
   25.5271  -16.1537    0.0000 O   0  0
   24.3734  -14.2011    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  6  7  1  0
M  END
> <Source_Id>
C00785
HMDB00301

> <Synonyms>
Urocanate
 Urocanic acid
Urocanic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Urocanate

> <Canonical_Smiles>
OC(=O)\C=C\c1c[nH]cn1

> <MMDid>
1060

> <Molecular_Formula>
C6H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.042928

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   26.1800  -15.4000    0.0000 C   0  0
   26.1800  -16.8000    0.0000 C   0  0
   27.3924  -17.5000    0.0000 C   0  0
   28.6049  -16.8000    0.0000 C   0  0
   28.6049  -15.4000    0.0000 C   0  0
   27.3924  -14.7000    0.0000 C   0  0
   29.8173  -17.5000    0.0000 C   0  0
   31.0297  -16.8000    0.0000 C   0  0  1  0  0  0
   31.0297  -15.4000    0.0000 C   0  0
   29.8173  -14.7000    0.0000 O   0  0
   29.8173  -18.9000    0.0000 O   0  0
   24.9676  -14.7000    0.0000 O   0  0
   32.2273  -17.4915    0.0000 C   0  0
   32.2273  -18.8997    0.0000 C   0  0
   33.4398  -19.5997    0.0000 C   0  0
   34.6522  -18.8997    0.0000 C   0  0
   34.6522  -17.4915    0.0000 C   0  0
   33.4397  -16.7915    0.0000 C   0  0
   30.9945  -19.6118    0.0000 O   0  0
   35.8631  -19.5988    0.0000 O   0  0
   37.0576  -18.9090    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  2  0
  1 12  1  0
  8 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C00786

> <Synonyms>
(-)-Vestitone
 Vestitone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Vestitone

> <Canonical_Smiles>
COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1

> <MMDid>
1061

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   21.2028  -17.0133    0.0000 C   0  0
   21.2028  -18.4284    0.0000 C   0  0
   19.9857  -16.3144    0.0000 C   0  0
   22.4083  -16.3144    0.0000 C   0  0  2  0  0  0
   19.9857  -19.1389    0.0000 C   0  0
   18.7742  -17.0133    0.0000 C   0  0
   23.6196  -17.0075    0.0000 C   0  0
   22.4083  -14.9168    0.0000 O   0  0
   18.7742  -18.4284    0.0000 C   0  0
   24.8191  -16.3087    0.0000 N   0  0
   17.5630  -19.1156    0.0000 O   0  0
   17.5677  -16.3165    0.0000 O   0  0
   26.0284  -17.0006    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  1
  5  9  2  0
  7 10  1  0
  9 11  1  0
  6  9  1  0
  6 12  1  0
  1  2  2  0
 10 13  1  0
M  END
> <Source_Id>
C00788
HMDB00068
DB00668

> <Synonyms>
L-Adrenaline
 (R)-(-)-Adrenaline
 (R)-(-)-Epinephrine
 (R)-(-)-Epirenamine
 (R)-(-)-Adnephrine
 4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol
Epinephrine
Epinephrine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Adrenaline

> <Canonical_Smiles>
CNC[C@H](O)c1ccc(O)c(O)c1

> <MMDid>
1062

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   27.4514  -16.1835    0.0000 C   0  0  2  0  0  0
   28.3186  -13.8894    0.0000 N   0  0
   26.3263  -15.3664    0.0000 O   0  0
   27.0428  -17.4655    0.0000 C   0  0  1  0  0  0
   27.1246  -13.1980    0.0000 C   0  0
   29.5192  -13.2232    0.0000 C   0  0
   25.2201  -16.1645    0.0000 C   0  0  1  0  0  0
   25.6539  -17.4655    0.0000 C   0  0  1  0  0  0
   27.8473  -18.5655    0.0000 O   0  0
   27.0608  -11.8280    0.0000 N   0  0
   25.9430  -13.8768    0.0000 O   0  0
   29.5192  -11.8343    0.0000 C   0  0
   23.9191  -15.7623    0.0000 C   0  0
   24.8682  -18.5781    0.0000 O   0  0
   28.3250  -11.1366    0.0000 C   0  0
   22.5491  -15.7623    0.0000 O   0  0
   28.3250   -9.9128    0.0000 N   0  0
   21.1852  -15.7623    0.0000 P   0  0
   19.8151  -15.7623    0.0000 O   0  0
   21.1852  -17.1262    0.0000 O   0  0
   21.1852  -14.3222    0.0000 O   0  0
   18.4387  -15.7623    0.0000 P   0  0
   17.0812  -15.7623    0.0000 O   0  0
   18.4325  -17.1262    0.0000 O   0  0
   18.4387  -14.3222    0.0000 O   0  0
   15.7596  -16.5110    0.0000 C   0  0
   15.7596  -18.3013    0.0000 C   0  0
   15.7596  -19.6650    0.0000 C   0  0
   16.8434  -18.3013    0.0000 O   0  0
   15.7596  -21.0352    0.0000 C   0  0
   16.8434  -19.6650    0.0000 O   0  0
   15.7596  -22.3989    0.0000 C   0  0
   16.8434  -21.0352    0.0000 O   0  0
   14.5717  -23.0841    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C00789

> <Synonyms>
CDP-ribitol
 CDP 5-ester with D-ribitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-ribitol

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)CO)[C@@H](O)[C@H]2O

> <MMDid>
1063

> <Molecular_Formula>
C14H25N3O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.076096

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.2772  -19.9464    0.0000 C   0  0
   22.6768  -19.9464    0.0000 N   0  0
   23.1093  -18.6152    0.0000 C   0  0
   21.9770  -17.7926    0.0000 N   0  0
   20.8447  -18.6152    0.0000 C   0  0
   20.4545  -21.0787    0.0000 O   0  0
   24.4286  -18.1866    0.0000 N   0  0
   21.9770  -16.3774    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  2  0
  3  7  2  0
  4  8  1  0
M  END
> <Source_Id>
C00791
HMDB00562
CREATININE

> <Synonyms>
Creatinine
 1-Methylglycocyamidine
Creatinine
creatinine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Creatinine

> <Canonical_Smiles>
CN1CC(=O)NC1=N

> <MMDid>
1064

> <Molecular_Formula>
C4H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.058912

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.2793    0.5793    0.0000 C   0  0  3  0  0  0
    0.2793   -0.2379    0.0000 C   0  0  2  0  0  0
   -0.4138    0.9931    0.0000 O   0  0
    0.9897    0.9931    0.0000 C   0  0
    1.0897    0.1276    0.0000 O   0  0
   -0.4138   -0.6414    0.0000 C   0  0  2  0  0  0
    0.9897   -0.6414    0.0000 O   0  0
   -1.1276    0.5793    0.0000 C   0  0
    1.6965    0.5793    0.0000 O   0  0
   -1.1276   -0.2379    0.0000 C   0  0  1  0  0  0
   -0.4138   -1.4586    0.0000 O   0  0
   -1.8345   -0.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  1
 10 12  1  6
  8 10  1  0
M  END
> <Source_Id>
C00795

> <Synonyms>
D-Tagatose
 lyxo-Hexulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Tagatose

> <Canonical_Smiles>
OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
1065

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   24.0108  -14.9678    0.0000 C   0  0
   24.0108  -16.3150    0.0000 C   0  0
   25.1802  -14.2819    0.0000 C   0  0
   22.8473  -14.3004    0.0000 C   0  0
   25.1863  -16.9885    0.0000 O   0  0
   22.8473  -16.9945    0.0000 C   0  0
   26.3559  -14.9556    0.0000 C   0  0
   25.1741  -12.9471    0.0000 O   0  0
   21.6901  -14.9678    0.0000 C   0  0
   26.3680  -16.3210    0.0000 C   0  0
   21.6901  -16.3150    0.0000 C   0  0
   27.9594  -14.2697    0.0000 C   0  0
   27.5500  -16.9945    0.0000 O   0  0
   29.9158  -14.9617    0.0000 C   0  0
   31.0915  -14.2637    0.0000 C   0  0
   29.9219  -16.3210    0.0000 C   0  0
   32.2854  -14.9372    0.0000 C   0  0
   31.0730  -12.9289    0.0000 O   0  0
   31.1160  -17.0008    0.0000 O   0  0
   28.7522  -17.0131    0.0000 O   0  0
   32.3038  -16.3150    0.0000 C   0  0
   33.4672  -14.2209    0.0000 C   0  0
   33.5100  -16.9885    0.0000 C   0  0
   34.7434  -14.8944    0.0000 C   0  0
   34.7042  -16.2843    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
  7 10  1  0
  9 11  1  0
 19 21  1  0
 24 25  1  0
M  END
> <Source_Id>
C00796
DICOUMAROL
D03798

> <Synonyms>
Dicumarol
 Dicoumarol
dicoumarol
Dicumarol (USAN)
 Dicoumarol (INN)
 Dicumarol (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Dicumarol

> <Canonical_Smiles>
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14

> <MMDid>
1066

> <Molecular_Formula>
C19H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.06339

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.1200  -15.8397    0.0000 C   0  0
   20.9088  -16.5419    0.0000 C   0  0
   23.3312  -16.5419    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C00797
ETHANAMINE

> <Synonyms>
Ethylamine
ethylamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ethylamine

> <Canonical_Smiles>
CCN

> <MMDid>
1067

> <Molecular_Formula>
C2H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
45.057849

$$$$

  SciTegic01210910582D

 50 52  0  0  1  0            999 V2000
    1.0655    2.0621    0.0000 N   0  0
    0.1931    1.4690    0.0000 C   0  0  2  0  0  0
    2.3793    2.0621    0.0000 C   0  0
    1.0655    2.8172    0.0000 C   0  0
   -0.4276    1.9172    0.0000 O   0  0
   -0.0345    0.7655    0.0000 C   0  0  1  0  0  0
    2.3793    2.8172    0.0000 C   0  0
    3.0276    1.6759    0.0000 N   0  0
    1.7207    3.2000    0.0000 N   0  0
   -1.0379    1.4828    0.0000 C   0  0  1  0  0  0
   -0.8000    0.7655    0.0000 C   0  0  1  0  0  0
    0.4103    0.1586    0.0000 O   0  0
    3.0276    3.1931    0.0000 C   0  0
    3.6862    2.0621    0.0000 C   0  0
   -1.7379    1.7035    0.0000 C   0  0
   -1.2379    0.1586    0.0000 O   0  0
    3.6862    2.8172    0.0000 N   0  0
    3.0276    3.9448    0.0000 N   0  0
   -2.7655    1.2172    0.0000 O   0  0
   -1.9793    0.2345    0.0000 P   0  0
   -3.9621    1.2034    0.0000 P   0  0
   -1.9241    0.9448    0.0000 O   0  0
   -2.7138    0.2138    0.0000 O   0  0
   -1.9862   -0.5207    0.0000 O   0  0
   -3.9655   -0.4310    0.0000 O   0  0
   -3.9724    1.9379    0.0000 O   0  0
   -4.7138    1.2172    0.0000 O   0  0
   -3.9655   -1.9138    0.0000 P   0  0
   -3.1862   -1.8966    0.0000 O   0  0
   -3.9586   -2.6517    0.0000 O   0  0
   -4.7207   -1.9000    0.0000 O   0  0
   -2.5379   -1.5241    0.0000 C   0  0
   -1.8897   -1.9000    0.0000 C   0  0
   -1.2379   -1.5241    0.0000 C   0  0
   -1.8897   -2.6483    0.0000 C   0  0
   -1.8966   -1.0690    0.0000 C   0  0
   -0.5897   -1.9000    0.0000 C   0  0
   -1.2379   -0.7759    0.0000 O   0  0
    0.3276   -1.6000    0.0000 N   0  0
   -0.5897   -2.6483    0.0000 O   0  0
    0.9759   -1.9724    0.0000 C   0  0
    1.6276   -1.6000    0.0000 C   0  0
    2.2759   -1.9724    0.0000 C   0  0
    3.1172   -1.4793    0.0000 N   0  0
    2.2759   -2.7241    0.0000 O   0  0
    3.7655   -1.8517    0.0000 C   0  0
    4.4172   -1.4793    0.0000 C   0  0
    5.0655   -1.8517    0.0000 S   0  0
    5.7138   -1.4759    0.0000 C   0  0
    5.7138   -0.7276    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00798
HMDB03419

> <Synonyms>
Formyl-CoA
Formyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Formyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC=O

> <MMDid>
1068

> <Molecular_Formula>
C22H36N7O17P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.11013

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   16.8000   -9.5900    0.0000 C   0  0
   16.8000  -10.9900    0.0000 C   0  0
   18.0124  -11.6900    0.0000 C   0  0
   19.2249  -10.9900    0.0000 C   0  0
   19.2249   -9.5900    0.0000 C   0  0
   18.0124   -8.8900    0.0000 C   0  0
   20.4373  -11.6900    0.0000 C   0  0
   21.6497  -10.9900    0.0000 C   0  0
   21.6497   -9.5900    0.0000 C   0  0
   20.4373   -8.8900    0.0000 O   0  0
   22.8473  -11.6815    0.0000 C   0  0
   22.8473  -13.0897    0.0000 C   0  0
   24.0598  -13.7897    0.0000 C   0  0
   25.2722  -13.0897    0.0000 C   0  0
   25.2722  -11.6815    0.0000 C   0  0
   24.0597  -10.9815    0.0000 C   0  0
   20.4373  -13.0900    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  2  0
M  END
> <Source_Id>
C00799
LMPK12050000

> <Synonyms>
Isoflavone
LMPK12050000

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isoflavone

> <Canonical_Smiles>
O=C1C(=COc2ccccc12)c3ccccc3

> <MMDid>
1069

> <Molecular_Formula>
C15H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.06808

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   20.6193  -17.0163    0.0000 C   0  0
   22.5689  -17.5716    0.0000 N   0  0
   20.6425  -15.4833    0.0000 C   0  0
   19.5317  -17.6411    0.0000 O   0  0
   23.6623  -16.9469    0.0000 C   0  0
   21.6434  -14.8238    0.0000 O   0  0
   19.5556  -14.7435    0.0000 O   0  0
   23.6623  -15.6858    0.0000 N   0  0
   24.7499  -17.5716    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C00802
CPD-389

> <Synonyms>
Oxalureate
 Oxaluric acid
 Monooxalylurea
 Oxalurate
oxalurate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oxalureate

> <Canonical_Smiles>
NC(=O)NC(=O)C(=O)O

> <MMDid>
1070

> <Molecular_Formula>
C3H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.017108

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.2069   -0.3552    0.0000 C   0  0
   -0.9172    0.0586    0.0000 C   0  0
    0.5103    0.0586    0.0000 C   0  0
   -1.6345   -0.3552    0.0000 O   0  0
   -0.9172    0.8828    0.0000 O   0  0
    1.2276   -0.3552    0.0000 C   0  0
    1.9379    0.0586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C00803
HMDB00892
LMFA01010005
DB02406
DB04344

> <Synonyms>
Pentanoate
 Valerate
 Pentanoic acid
 Valeric acid
 Valerianic acid
 n-Pentanoate
 n-Valeric acid
Valeric acid
LMFA01010005
N-Valeric Acid
Levulinic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Pentanoate

> <Canonical_Smiles>
CCCCC(=O)O

> <MMDid>
1071

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.7428  -16.1731    0.0000 C   0  0
   21.5324  -16.8684    0.0000 C   0  0
   23.9597  -16.8684    0.0000 O   0  0
   22.7428  -14.7696    0.0000 O   0  0
   20.3221  -17.5703    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  3  0
M  END
> <Source_Id>
C00804
HMDB06804

> <Synonyms>
Propynoate
 Propiolic acid
 Acetylenecarboxylic acid
 Acetylenemonocarboxylate
Propynoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Propynoate

> <Canonical_Smiles>
OC(=O)C#C

> <MMDid>
1072

> <Molecular_Formula>
C3H2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.00548

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   25.1668  -17.0718    0.0000 C   0  0
   26.3896  -17.7698    0.0000 C   0  0
   23.9631  -17.7698    0.0000 C   0  0
   25.2303  -15.6826    0.0000 C   0  0
   26.3896  -19.1783    0.0000 C   0  0
   27.5933  -17.0718    0.0000 O   0  0
   23.9631  -19.1783    0.0000 C   0  0
   26.4403  -14.9847    0.0000 O   0  0
   24.0202  -14.9910    0.0000 O   0  0
   25.1668  -19.8890    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 10  2  0
M  END
> <Source_Id>
C00805
HMDB01895
CPD-110
D00097
DB00936

> <Synonyms>
Salicylate
 o-Hydroxybenzoic acid
 Salicylic acid
Salicylic acid
salicylate
Salicylic acid (JP15/USP)
 Salicylic acid (TN)
Salicyclic acid

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Salicylate

> <Canonical_Smiles>
OC(=O)c1ccccc1O

> <MMDid>
1073

> <Molecular_Formula>
C7H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.031695

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   24.6226  -17.1328    0.0000 C   0  0
   22.2952  -17.1619    0.0000 C   0  0
   24.6401  -18.4684    0.0000 C   0  0
   25.7658  -16.4561    0.0000 C   0  0
   21.1402  -16.4852    0.0000 C   0  0
   22.3127  -18.5035    0.0000 C   0  0
   23.4793  -19.1567    0.0000 N   0  0
   25.8008  -19.1217    0.0000 C   0  0
   26.9265  -17.1035    0.0000 C   0  0
   19.9738  -17.1619    0.0000 C   0  0
   26.9441  -18.4393    0.0000 C   0  0
   18.8130  -16.4852    0.0000 C   0  0
   17.6523  -17.1619    0.0000 O   0  0
   18.8130  -15.1494    0.0000 O   0  0
   19.9721  -18.5498    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6  7  1  0
  9 11  1  0
 10 15  1  0
M  END
> <Source_Id>
C00806
D-TRYPTOPHAN
TRP
DB03225

> <Synonyms>
Tryptophan
 alpha-Amino-beta-(3-indolyl)-propionic acid
D-tryptophan
L-tryptophan
D-Tryptophan

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Tryptophan

> <Canonical_Smiles>
NC(Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
1074

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   25.8297  -15.5615    0.0000 C   0  0  2  0  0  0
   26.4457  -14.4462    0.0000 C   0  0
   24.6681  -16.1775    0.0000 C   0  0
   27.1793  -15.7966    0.0000 C   0  0
   26.4457  -16.6005    0.0000 C   0  0  2  0  0  0
   25.2840  -17.4515    0.0000 C   0  0
   27.8362  -16.9877    0.0000 C   0  0
   24.9407  -14.6570    0.0000 C   0  0
   27.3349  -13.5570    0.0000 C   0  0
   25.5565  -13.5570    0.0000 C   0  0
   23.4850  -15.7902    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  3  6  1  0
  4  7  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  2  0
  1  2  1  1
  5  2  1  1
M  END
> <Source_Id>
C00808

> <Synonyms>
(+)-Camphor
 D-Camphor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Camphor

> <Canonical_Smiles>
CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2

> <MMDid>
1075

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   35.7619  -18.2109    0.0000 C   0  0
   35.0762  -17.1794    0.0000 C   0  0
   37.0552  -18.8966    0.0000 C   0  0
   34.2595  -18.4726    0.0000 C   0  0
   36.1532  -17.2647    0.0000 C   0  0
   35.0762  -19.3675    0.0000 C   0  0
   35.5071  -16.2716    0.0000 C   0  0
   34.3447  -16.7026    0.0000 C   0  0
   36.3694  -20.3149    0.0000 C   0  0
   33.5280  -19.7986    0.0000 C   0  0
   38.1808  -18.5345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  3 11  2  0
M  END
> <Source_Id>
C00809
--CAMPHOR
CPD-862
LMPR0102120001
D00098
DB01744

> <Synonyms>
(-)-Camphor
(-)-camphor
D-camphor
LMPR0102120001
dl-Camphor (JP15)
 Camphor (USP)
Camphor

> <Source>
KEGG_Compound
BioCyc
BioCyc
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
(-)-Camphor

> <Canonical_Smiles>
CC1(C)C2CCC1(C)C(=O)C2

> <MMDid>
1076

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

  6  5  0  0  1  0            999 V2000
    0.2931   -0.2931    0.0000 C   0  0  1  0  0  0
   -0.2931    0.2931    0.0000 C   0  0
    0.8759    0.2966    0.0000 C   0  0
    0.2931   -1.1207    0.0000 O   0  0
   -0.8759   -0.2966    0.0000 C   0  0
   -0.2931    1.1207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C00810

> <Synonyms>
(R)-Acetoin
 (R)-2-Acetoin
 (R)-3-Hydroxy-2-butanone
 (R)-Dimethylketol
 (R)-3-Hydroxybutan-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Acetoin

> <Canonical_Smiles>
C[C@@H](O)C(=O)C

> <MMDid>
1077

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   21.7307  -19.4338    0.0000 C   0  0
   21.7307  -20.8263    0.0000 C   0  0
   22.9208  -18.7437    0.0000 N   0  0
   20.5405  -18.7437    0.0000 O   0  0
   22.9208  -21.5291    0.0000 C   0  0
   24.1297  -19.4338    0.0000 C   0  0
   24.1297  -20.8263    0.0000 N   0  0
   22.9208  -23.0410    0.0000 O   0  0
   25.3199  -18.7374    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  6  7  1  0
M  END
> <Source_Id>
C00813

> <Synonyms>
Barbiturate
 Barbituric acid
 Malonylurea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Barbiturate

> <Canonical_Smiles>
O=C1CC(=O)NC(=O)N1

> <MMDid>
1078

> <Molecular_Formula>
C4H4N2O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.022193

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   14.8914  -17.6935    0.0000 C   0  0
   14.8914  -18.5246    0.0000 C   0  0
   15.6155  -17.2832    0.0000 O   0  0
   14.1707  -17.2763    0.0000 C   0  0
   15.6121  -18.9487    0.0000 C   0  0
   14.1707  -18.9384    0.0000 C   0  0
   16.3397  -17.6901    0.0000 C   0  0
   13.4638  -17.6935    0.0000 C   0  0
   16.3362  -18.5315    0.0000 C   0  0
   15.6086  -19.7660    0.0000 O   0  0
   13.4638  -18.5246    0.0000 C   0  0
   14.1707  -19.7556    0.0000 O   0  0
   12.7466  -17.2901    0.0000 O   0  0
   17.0431  -18.9453    0.0000 C   0  0
   17.7569  -18.5349    0.0000 C   0  0
   17.0397  -19.7591    0.0000 C   0  0
   18.4672  -18.9453    0.0000 C   0  0
   17.7465  -20.1763    0.0000 C   0  0
   18.4603  -19.7694    0.0000 C   0  0
   19.1672  -20.1832    0.0000 O   0  0
   19.8810  -19.7797    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
  7  9  2  0
  8 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C00814
HMDB02338
BIOCHANIN-A

> <Synonyms>
Biochanin A
Biochanin A
biochanin-A

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Biochanin A

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <MMDid>
1079

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.4276    0.0310    0.0000 C   0  0  3  0  0  0
   -1.0035   -0.3000    0.0000 C   0  0
    0.3655   -0.4552    0.0000 C   0  0
   -1.1207    0.5586    0.0000 C   0  0
    0.2379    0.5310    0.0000 O   0  0
   -1.5793    0.0379    0.0000 O   0  0
   -1.0069   -0.9621    0.0000 O   0  0
    1.2552    0.0276    0.0000 C   0  0
    2.0276   -0.4172    0.0000 O   0  0
    1.2552    0.9448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  4
  2  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00815
HMDB00426
S-CITRAMALATE

> <Synonyms>
Citramalate
 Citramalic acid
 alpha-Hydroxypyrotartaric acid
 2-Methylmalic acid
Citramalic acid
S-citramalate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Citramalate

> <Canonical_Smiles>
CC(O)(CC(=O)O)C(=O)O

> <MMDid>
1080

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.2207    0.1241    0.0000 C   0  0  2  0  0  0
    0.5000   -0.2828    0.0000 C   0  0  1  0  0  0
   -0.9379   -0.2931    0.0000 C   0  0  1  0  0  0
   -0.2276    0.9552    0.0000 O   0  0
    1.2138    0.1379    0.0000 C   0  0  1  0  0  0
    0.5034   -1.1138    0.0000 O   0  0
   -1.6586    0.1172    0.0000 C   0  0
   -0.9310   -1.1241    0.0000 O   0  0
    1.9345   -0.2724    0.0000 C   0  0
    1.2103    0.9655    0.0000 O   0  0
   -1.6621    0.9448    0.0000 O   0  0
   -2.3724   -0.3034    0.0000 O   0  0
    2.6517    0.1448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C00817

> <Synonyms>
D-Altronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Altronate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
1081

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    1.5897    0.1207    0.0000 C   0  0
    1.5759   -0.7069    0.0000 C   0  0
    0.8828    0.5483    0.0000 C   0  0
    2.3172    0.5241    0.0000 O   0  0
    0.8483   -1.1069    0.0000 C   0  0
    2.2862   -1.1345    0.0000 O   0  0
    0.1586    0.1414    0.0000 C   0  0
    0.1414   -0.6828    0.0000 C   0  0
   -0.5517    0.5724    0.0000 C   0  0
   -1.2793    0.1690    0.0000 C   0  0  1  0  0  0
   -1.9897    0.5966    0.0000 C   0  0
   -1.2931   -0.6621    0.0000 N   0  0
   -2.7138    0.1931    0.0000 O   0  0
   -1.9759    1.4276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
  7  8  1  0
M  END
> <Source_Id>
C00822
HMDB01229
C00822
M_dopaqn_c

> <Synonyms>
Dopaquinone
Dopaquinone
Dopaquinone
Dopaquinone

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dopaquinone

> <Canonical_Smiles>
N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)O

> <MMDid>
1082

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   22.1200  -16.4981    0.0000 C   0  0
   20.9106  -15.7969    0.0000 C   0  0
   23.3294  -15.7969    0.0000 C   0  0
   19.6949  -16.4981    0.0000 C   0  0
   24.5451  -16.4981    0.0000 C   0  0
   18.4856  -15.7969    0.0000 C   0  0
   25.7544  -15.7969    0.0000 C   0  0
   17.2762  -16.4981    0.0000 C   0  0
   26.9638  -16.4981    0.0000 C   0  0
   16.0605  -15.7969    0.0000 C   0  0
   28.1795  -15.7969    0.0000 C   0  0
   14.8512  -16.4981    0.0000 C   0  0
   29.3888  -16.4981    0.0000 C   0  0
   13.6355  -15.7969    0.0000 C   0  0
   30.6045  -15.7969    0.0000 C   0  0
   12.4261  -16.4981    0.0000 C   0  0
   31.8139  -16.4981    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C00823
HMDB03424
LMFA05000061
D00099

> <Synonyms>
1-Hexadecanol
 Hexadecanol
 Cetyl alcohol
 Palmityl alcohol
 16-Hexadecanol
1-Hexadecanol
LMFA05000061
Cetanol (JP15)
 Cetyl alcohol (NF)
 Cetanol (TN)

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
1-Hexadecanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCO

> <MMDid>
1083

> <Molecular_Formula>
C16H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.260965

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   23.3710  -15.1470    0.0000 S   0  0
   21.4990  -16.4930    0.0000 Fe  0  0
  1  2  1  0
M  END
> <Source_Id>
C00824

> <Synonyms>
Iron-sulfur

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iron-sulfur

> <Canonical_Smiles>
S[Fe]

> <MMDid>
1084

> <Molecular_Formula>
FeHS

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.9195108

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   32.8644  -15.4410    0.0000 C   0  0  2  0  0  0
   32.8644  -14.0382    0.0000 C   0  0  2  0  0  0
   31.6486  -13.3367    0.0000 C   0  0  1  0  0  0
   30.4796  -14.0382    0.0000 C   0  0  2  0  0  0
   30.4796  -15.4410    0.0000 C   0  0  2  0  0  0
   31.6486  -16.1424    0.0000 O   0  0
   29.2638  -16.1424    0.0000 O   0  0
   29.2638  -17.5452    0.0000 C   0  0  1  0  0  0
   28.0480  -18.2467    0.0000 C   0  0  1  0  0  0
   28.0480  -19.6495    0.0000 C   0  0  2  0  0  0
   29.2170  -20.3509    0.0000 C   0  0  1  0  0  0
   30.4328  -19.6495    0.0000 C   0  0
   30.4328  -18.2467    0.0000 C   0  0  2  0  0  0
   26.8322  -20.3509    0.0000 O   0  0
   34.0802  -16.1424    0.0000 C   0  0
   29.2638  -13.3367    0.0000 N   0  0
   31.6486  -17.5452    0.0000 N   0  0
   29.2170  -21.7538    0.0000 N   0  0
   26.8322  -17.5452    0.0000 O   0  0
   34.0802  -17.5452    0.0000 N   0  0
   25.5696  -21.0523    0.0000 C   0  0  1  0  0  0
   24.4006  -20.3509    0.0000 O   0  0
   23.1381  -21.0523    0.0000 C   0  0  1  0  0  0
   23.1381  -22.4552    0.0000 C   0  0  2  0  0  0
   24.3539  -23.1566    0.0000 C   0  0  1  0  0  0
   25.5696  -22.4552    0.0000 C   0  0  1  0  0  0
   34.0802  -13.3367    0.0000 O   0  0
   31.6486  -11.9339    0.0000 O   0  0
   21.9690  -20.3042    0.0000 C   0  0
   20.7065  -21.0056    0.0000 O   0  0
   21.9223  -23.1098    0.0000 O   0  0
   24.3539  -24.5594    0.0000 N   0  0
   26.7854  -23.1566    0.0000 O   0  0
 26 21  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6  1  1  0
 10 14  1  6
  1 15  1  1
  5  7  1  6
  4 16  1  6
 13 17  1  1
  8  7  1  6
  2 27  1  6
 11 18  1  1
  3 28  1  1
  1  2  1  0
  9 19  1  1
  2  3  1  0
 15 20  1  0
  3  4  1  0
 23 29  1  1
 29 30  1  0
 21 14  1  6
 24 31  1  6
  4  5  1  0
 25 32  1  1
  5  6  1  0
 26 33  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C00825

> <Synonyms>
Kanamycin B
 Bekanamycin
 Nebramycin factor 5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kanamycin B

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
1085

> <Molecular_Formula>
C18H37N5O10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.254045

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   21.1030  -15.1142    0.0000 C   0  0
   22.2976  -14.4217    0.0000 C   0  0
   19.9082  -15.8133    0.0000 C   0  0
   22.3230  -15.8133    0.0000 C   0  0
   19.9145  -14.4152    0.0000 C   0  0
   23.4988  -15.1142    0.0000 C   0  0  1  0  0  0
   19.9082  -17.2115    0.0000 C   0  0
   22.3230  -17.2115    0.0000 C   0  0
   18.4147  -15.2287    0.0000 O   0  0
   19.8890  -13.1570    0.0000 O   0  0
   24.6934  -14.4217    0.0000 C   0  0
   23.4988  -16.4933    0.0000 N   0  0
   21.1092  -17.9168    0.0000 C   0  0
   25.8882  -15.1142    0.0000 O   0  0
   24.6934  -13.1061    0.0000 O   0  0
   21.1030  -19.4359    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
  8 13  1  0
M  END
> <Source_Id>
C00826

> <Synonyms>
L-Arogenate
 L-Arogenic acid
 Pretyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Arogenate

> <Canonical_Smiles>
N[C@@H](CC1(C=CC(O)C=C1)C(=O)O)C(=O)O

> <MMDid>
1086

> <Molecular_Formula>
C10H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.079374

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
   21.7429  -13.6861    0.0000 N   0  0
   20.2392  -14.7022    0.0000 C   0  0  1  0  0  0
   24.0069  -13.6861    0.0000 C   0  0
   21.7429  -12.3787    0.0000 C   0  0
   19.8471  -15.9146    0.0000 C   0  0  1  0  0  0
   19.1695  -13.9298    0.0000 O   0  0
   24.0069  -12.3787    0.0000 C   0  0
   25.1242  -14.3456    0.0000 N   0  0
   22.8719  -11.7190    0.0000 N   0  0
   18.5277  -15.9146    0.0000 C   0  0  1  0  0  0
   20.6077  -16.9605    0.0000 O   0  0
   18.1177  -14.6844    0.0000 C   0  0  1  0  0  0
   25.1242  -11.7309    0.0000 C   0  0
   26.2592  -13.6861    0.0000 C   0  0
   17.8430  -16.8964    0.0000 O   0  0
   16.9113  -14.3041    0.0000 C   0  0
   26.2592  -12.3787    0.0000 N   0  0
   25.1183  -10.5812    0.0000 N   0  0
   16.4894  -16.8358    0.0000 P   0  0
   15.2103  -15.2761    0.0000 O   0  0
   16.5204  -15.5356    0.0000 O   0  0
   15.2294  -16.8654    0.0000 O   0  0
   16.5534  -18.2013    0.0000 O   0  0
   13.7083  -15.2299    0.0000 P   0  0
   13.7022  -18.1867    0.0000 O   0  0
   13.6903  -13.6899    0.0000 O   0  0
   12.3368  -15.2820    0.0000 O   0  0
   13.7022  -20.9521    0.0000 P   0  0
   15.0453  -20.9283    0.0000 O   0  0
   13.7141  -22.4338    0.0000 O   0  0
   12.4007  -20.9283    0.0000 O   0  0
   16.1626  -20.2805    0.0000 C   0  0
   17.2799  -20.9283    0.0000 C   0  0
   18.4030  -20.2805    0.0000 C   0  0
   17.2799  -22.2938    0.0000 C   0  0
   17.2680  -19.5021    0.0000 C   0  0
   19.5203  -20.9283    0.0000 C   0  0
   18.4030  -19.0611    0.0000 O   0  0
   20.6376  -20.2805    0.0000 N   0  0
   19.5203  -22.2938    0.0000 O   0  0
   21.7607  -20.9283    0.0000 C   0  0
   22.8780  -20.2805    0.0000 C   0  0
   23.9951  -20.9283    0.0000 C   0  0
   25.1184  -20.2805    0.0000 N   0  0
   23.9951  -22.2880    0.0000 O   0  0
   26.2355  -20.9283    0.0000 C   0  0
   27.3589  -20.2805    0.0000 C   0  0
   28.4760  -20.9283    0.0000 S   0  0
   29.5932  -20.2805    0.0000 C   0  0
   30.7164  -20.9283    0.0000 C   0  0
   29.5932  -19.0611    0.0000 O   0  0
   31.8337  -20.2805    0.0000 C   0  0
   30.7164  -22.2880    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00827

> <Synonyms>
Lactoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lactoyl-CoA

> <Canonical_Smiles>
CC(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1087

> <Molecular_Formula>
C24H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.136345

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -2.5759   -0.0517    0.0000 C   0  0
   -2.5759    0.7793    0.0000 C   0  0
   -1.8517   -0.4655    0.0000 C   0  0
   -3.2966   -0.4690    0.0000 C   0  0
   -1.8586    1.2069    0.0000 C   0  0
   -3.2966    1.1966    0.0000 C   0  0
   -1.1276   -0.0552    0.0000 C   0  0
   -1.8517   -1.2862    0.0000 O   0  0
   -4.0034   -0.0517    0.0000 C   0  0
   -1.1310    0.7862    0.0000 C   0  0
   -1.8586    2.0276    0.0000 O   0  0
   -4.0034    0.7793    0.0000 C   0  0
   -0.3517   -0.4621    0.0000 C   0  0
   -0.4207    1.2034    0.0000 C   0  0
    0.6379   -0.0517    0.0000 C   0  0
    1.3517   -0.4621    0.0000 C   0  0
    2.0621   -0.0517    0.0000 C   0  0
    1.3517   -1.2828    0.0000 C   0  0
    3.1000   -0.4586    0.0000 C   0  0
    3.8138   -0.0517    0.0000 C   0  0
    4.5241   -0.4586    0.0000 C   0  0
    5.2379   -0.0517    0.0000 C   0  0
    4.5241   -1.2793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
  7 10  2  0
  9 12  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  13  15  16  17  18
M  SBL   1  2  12  18
M  SDI   1  4   -0.7483   -0.6517   -0.7483    0.1690
M  SDI   1  4    2.5517    0.1690    2.5517   -0.6517
M  END
> <Source_Id>
C00828

> <Synonyms>
Menaquinone
 Menatetrenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Menaquinone

> <Canonical_Smiles>
CC(=CCC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C)C

> <MMDid>
1088

> <Molecular_Formula>
C21H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.17763

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   22.1137  -16.8689    0.0000 C   0  0
   22.1137  -15.4711    0.0000 C   0  0
   20.9000  -17.5743    0.0000 C   0  0
   23.3336  -17.5678    0.0000 C   0  0
   20.9000  -14.7784    0.0000 C   0  0
   23.3273  -14.7595    0.0000 C   0  0
   19.7056  -16.8689    0.0000 C   0  0
   24.5536  -16.8754    0.0000 C   0  0
   19.7056  -15.4711    0.0000 C   0  0
   24.5471  -15.4646    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C00829
NAPHTHALENE
C00829
M_npthl_c

> <Synonyms>
Naphthalene
naphthalene
Naphthalene
Naphthalene

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Naphthalene

> <Canonical_Smiles>
c1ccc2ccccc2c1

> <MMDid>
1089

> <Molecular_Formula>
C10H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.0626

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   22.1200  -15.7891    0.0000 C   0  0
   20.9047  -16.4836    0.0000 C   0  0
   23.3353  -16.4836    0.0000 C   0  0
   22.1200  -14.3873    0.0000 O   0  0
   20.9047  -18.0254    0.0000 O   0  0
   19.6957  -15.7826    0.0000 O   0  0
   23.3353  -18.0254    0.0000 O   0  0
   24.5443  -15.7826    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C00830
OXOMALONATE
DB03589

> <Synonyms>
Oxomalonate
 Oxomalonic acid
 Ketomalonic acid
 Mesoxalic acid
oxomalonate
Alpha-Ketomalonic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Oxomalonate

> <Canonical_Smiles>
OC(=O)C(=O)C(=O)O

> <MMDid>
1090

> <Molecular_Formula>
C3H2O5

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.990225

$$$$

  SciTegic01210910582D

 18 17  0  0  1  0            999 V2000
   -1.0655   -0.0931    0.0000 C   0  0
   -1.7379    0.2966    0.0000 C   0  0  1  0  0  0
   -0.2828    0.4621    0.0000 N   0  0
   -1.0655   -0.8621    0.0000 O   0  0
   -2.4069   -0.0931    0.0000 C   0  0
   -1.7379    1.0690    0.0000 O   0  0
    0.5586    0.0069    0.0000 C   0  0
   -3.2517    0.3759    0.0000 C   0  0
   -2.8621   -0.7034    0.0000 C   0  0
   -2.0207   -0.6483    0.0000 C   0  0
    1.2310    0.3931    0.0000 C   0  0
   -4.1034   -0.2448    0.0000 O   0  0
    1.9000    0.0069    0.0000 C   0  0
    2.5690    0.3931    0.0000 N   0  0
    1.9000   -0.7655    0.0000 O   0  0
    3.4552    0.0103    0.0000 C   0  0
    4.1241    0.3966    0.0000 C   0  0
    4.7931    0.0103    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C00831

> <Synonyms>
Pantetheine
 (R)-Pantetheine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pantetheine

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS

> <MMDid>
1091

> <Molecular_Formula>
C11H22N2O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.130029

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   15.3965  -21.6425    0.0000 C   0  0  1  0  0  0
   15.3965  -23.0327    0.0000 C   0  0  2  0  0  0
   16.5973  -23.7313    0.0000 C   0  0  1  0  0  0
   17.7982  -23.0327    0.0000 C   0  0  2  0  0  0
   17.7982  -21.6425    0.0000 C   0  0  2  0  0  0
   16.5973  -20.9508    0.0000 O   0  0
   19.0035  -20.9517    0.0000 O   0  0
   21.2127  -19.8248    0.0000 C   0  0  1  0  0  0
   21.6433  -18.5029    0.0000 C   0  0  1  0  0  0
   20.5143  -17.6798    0.0000 O   0  0
   19.3851  -18.5029    0.0000 C   0  0  1  0  0  0
   19.8226  -19.8248    0.0000 C   0  0  1  0  0  0
   23.1750  -18.0703    0.0000 O   0  0
   23.5422  -20.8497    0.0000 O   0  0
   24.7417  -20.1502    0.0000 C   0  0  1  0  0  0
   25.9506  -20.8331    0.0000 C   0  0  1  0  0  0
   27.1502  -20.1336    0.0000 C   0  0
   27.1407  -18.7440    0.0000 C   0  0  1  0  0  0
   25.9315  -18.0540    0.0000 C   0  0  2  0  0  0
   24.7321  -18.7606    0.0000 C   0  0  2  0  0  0
   25.9602  -22.2232    0.0000 N   0  0
   28.3338  -18.0371    0.0000 N   0  0
   25.9220  -16.6639    0.0000 O   0  0
   27.1222  -15.9638    0.0000 C   0  0  1  0  0  0
   28.3167  -16.6490    0.0000 O   0  0
   29.5869  -15.9491    0.0000 C   0  0  1  0  0  0
   29.5767  -14.5588    0.0000 C   0  0  2  0  0  0
   28.2976  -13.8685    0.0000 C   0  0  1  0  0  0
   27.1045  -14.5754    0.0000 C   0  0  1  0  0  0
   30.7264  -16.6324    0.0000 C   0  0
   30.7361  -18.0226    0.0000 O   0  0
   25.8926  -13.8887    0.0000 N   0  0
   28.2879  -12.4783    0.0000 O   0  0
   30.7074  -13.8518    0.0000 O   0  0
   18.0619  -18.0703    0.0000 C   0  0
   22.0246  -20.9518    0.0000 O   0  0
   17.0351  -19.0042    0.0000 O   0  0
   14.1919  -20.9501    0.0000 C   0  0
   14.1919  -23.7320    0.0000 O   0  0
   19.0035  -23.7305    0.0000 N   0  0
   16.5990  -25.1216    0.0000 O   0  0
   12.9865  -21.6413    0.0000 N   0  0
 19 23  1  6
 20 13  1  1
 10 11  1  0
 24 23  1  6
 11 12  1  0
 12  8  1  0
  5  6  1  0
  9 13  1  1
  6  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 26 30  1  1
 15 14  1  6
 30 31  1  0
  5  7  1  6
 29 32  1  6
 28 33  1  1
  1  2  1  0
 27 34  1  6
  2  3  1  0
 11 35  1  1
 12  7  1  6
  3  4  1  0
  8 36  1  6
 15 16  1  0
 35 37  1  0
 16 17  1  0
  1 38  1  6
 17 18  1  0
  2 39  1  6
 18 19  1  0
  4 40  1  6
 19 20  1  0
  3 41  1  1
 20 15  1  0
 38 42  1  0
  4  5  1  0
 16 21  1  1
  8  9  1  0
 18 22  1  1
  9 10  1  0
M  END
> <Source_Id>
C00832
DB01421

> <Synonyms>
Paromomycin
 Aminosidin
 Catenulin
 Hydroxymycin
 Monomycin A
 Zygomycin A1
Paromomycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Paromomycin

> <Canonical_Smiles>
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
1092

> <Molecular_Formula>
C23H45N5O14

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
615.296305

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   12.7040   -9.1701    0.0000 C   0  0
   12.7040   -8.3406    0.0000 C   0  0
   13.4286   -9.5904    0.0000 N   0  0
   11.9829   -9.5904    0.0000 N   0  0
   13.4217   -7.9211    0.0000 N   0  0
   11.9829   -7.9315    0.0000 C   0  0
   14.1531   -9.1777    0.0000 C   0  0
   11.2721   -9.1701    0.0000 C   0  0
   14.1497   -8.3372    0.0000 C   0  0
   11.2721   -8.3406    0.0000 N   0  0
   11.9794   -7.1124    0.0000 O   0  0
   10.5621   -9.5801    0.0000 N   0  0
   14.8529   -7.9246    0.0000 C   0  0
   15.5671   -8.3303    0.0000 C   0  0  2  0  0  0
   14.8529   -7.1055    0.0000 O   0  0
   16.2737   -7.9211    0.0000 C   0  0
   15.5706   -9.1529    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  6
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C00835

> <Synonyms>
Sepiapterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sepiapterin

> <Canonical_Smiles>
C[C@H](O)C(=O)C1=NC2=C(NC1)N=C(N)NC2=O

> <MMDid>
1093

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   21.3803  -10.1016    0.0000 C   0  0  1  0  0  0
   22.6085  -10.7832    0.0000 C   0  0  1  0  0  0
   21.3680   -8.7014    0.0000 N   0  0
   20.1765  -10.8140    0.0000 C   0  0
   23.8183  -10.0771    0.0000 C   0  0
   22.6207  -12.1896    0.0000 O   0  0
   18.9605  -10.1262    0.0000 O   0  0
   25.0343  -10.7586    0.0000 C   0  0
   26.2441  -10.0525    0.0000 C   0  0
   27.4662  -10.7342    0.0000 C   0  0
   28.6761  -10.0279    0.0000 C   0  0
   29.8921  -10.7097    0.0000 C   0  0
   31.1080  -10.0033    0.0000 C   0  0
   32.3240  -10.6851    0.0000 C   0  0
   33.5338   -9.9727    0.0000 C   0  0
   34.7559  -10.6605    0.0000 C   0  0
   35.9658   -9.9481    0.0000 C   0  0
   37.1879  -10.6359    0.0000 C   0  0
   38.3916   -9.9235    0.0000 C   0  0
   39.6198  -10.6113    0.0000 C   0  0
   40.8236   -9.8990    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  4  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C00836
HMDB00269
LMSP01020001

> <Synonyms>
Sphinganine
 Dihydrosphingosine
 2-Amino-1,3-dihydroxyoctadecane
Sphinganine
LMSP01020001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <MMDid>
1094

> <Molecular_Formula>
C18H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.298079

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   22.6382  -17.8885    0.0000 C   0  0  1  0  0  0
   22.6382  -16.5422    0.0000 C   0  0  1  0  0  0
   23.8107  -18.5646    0.0000 C   0  0  2  0  0  0
   21.2379  -18.7373    0.0000 N   0  0
   23.8107  -15.8597    0.0000 C   0  0  2  0  0  0
   21.4657  -15.7897    0.0000 O   0  0
   24.9834  -17.8885    0.0000 C   0  0  1  0  0  0
   23.8170  -19.9809    0.0000 O   0  0
   19.3952  -17.9371    0.0000 C   0  0
   24.9834  -16.5422    0.0000 C   0  0  1  0  0  0
   23.8107  -14.4434    0.0000 N   0  0
   26.2772  -18.6346    0.0000 O   0  0
   19.3952  -16.5908    0.0000 N   0  0
   18.2227  -18.6134    0.0000 N   0  0
   26.1372  -15.8597    0.0000 O   0  0
   24.9834  -13.7734    0.0000 C   0  0
   26.1496  -14.4434    0.0000 N   0  0
   24.9834  -12.4210    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  6
 11 16  1  0
 16 17  1  0
 16 18  2  0
  7 10  1  0
M  END
> <Source_Id>
C00837

> <Synonyms>
Streptidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptidine

> <Canonical_Smiles>
NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@H]1O

> <MMDid>
1095

> <Molecular_Formula>
C8H18N6O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.138954

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   21.6690  -16.2016    0.0000 C   0  0
   21.7576  -14.8082    0.0000 C   0  0
   22.8138  -16.9647    0.0000 C   0  0
   20.4050  -16.8047    0.0000 O   0  0
   23.0080  -14.1881    0.0000 C   0  0
   20.5958  -14.0109    0.0000 C   0  0
   24.0778  -16.3617    0.0000 C   0  0
   22.4316  -18.2319    0.0000 O   0  0
   19.2433  -16.0381    0.0000 C   0  0
   24.1732  -14.9717    0.0000 C   0  0
   19.3318  -14.6310    0.0000 C   0  0
   25.3793  -16.8727    0.0000 O   0  0
   18.1125  -16.5045    0.0000 O   0  0
   25.5360  -14.6207    0.0000 C   0  0
   26.2753  -15.8132    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  2  0
 10 14  1  0
 12 15  1  0
  7 10  2  0
  9 11  1  0
 14 15  2  0
M  END
> <Source_Id>
C00841
XANTHOTOXOL

> <Synonyms>
Xanthotoxol
 8-Hydroxypsoralen
 8-Hydroxyfuranocoumarin
xanthotoxol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Xanthotoxol

> <Canonical_Smiles>
Oc1c2OC(=O)C=Cc2cc3ccoc13

> <MMDid>
1096

> <Molecular_Formula>
C11H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.02661

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    3.4828   -0.0586    0.0000 C   0  0  2  0  0  0
    3.9138    1.1448    0.0000 N   0  0
    2.8241    0.4138    0.0000 O   0  0
    3.2310   -0.8345    0.0000 C   0  0
    3.2103    1.5621    0.0000 C   0  0
    4.6276    1.5621    0.0000 C   0  0
    2.1690   -0.0586    0.0000 C   0  0  1  0  0  0
    2.4207   -0.8345    0.0000 C   0  0  1  0  0  0
    3.2103    2.3828    0.0000 N   0  0
    2.5069    1.1586    0.0000 O   0  0
    4.6276    2.3828    0.0000 C   0  0
    1.4034    0.1966    0.0000 C   0  0
    1.9414   -1.4897    0.0000 O   0  0
    3.9138    2.7931    0.0000 C   0  0
    5.3241    2.7931    0.0000 C   0  0
    0.7931   -0.3414    0.0000 O   0  0
    3.9138    3.6000    0.0000 O   0  0
   -0.0172   -0.3414    0.0000 P   0  0
   -0.8276   -0.3414    0.0000 O   0  0
   -0.0207   -1.1517    0.0000 O   0  0
   -0.0172    0.4724    0.0000 O   0  0
   -1.6379   -0.3414    0.0000 P   0  0
   -2.4483   -0.3448    0.0000 O   0  0
   -1.6379   -1.1517    0.0000 O   0  0
   -1.6379    0.4724    0.0000 O   0  0
   -3.1517   -0.7552    0.0000 C   0  0
   -3.8621   -0.3448    0.0000 O   0  0
   -3.1517   -1.5759    0.0000 C   0  0  1  0  0  0
   -4.5655   -0.7552    0.0000 C   0  0  1  0  0  0
   -3.8621   -1.9862    0.0000 C   0  0  2  0  0  0
   -2.4483   -1.9759    0.0000 O   0  0
   -4.5655   -1.5759    0.0000 C   0  0  2  0  0  0
   -5.2690   -0.3448    0.0000 C   0  0
   -3.8655   -2.8034    0.0000 O   0  0
   -5.2690   -1.9759    0.0000 O   0  0
   -5.2690    0.4621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  7  8  1  0
 11 14  1  0
 30 32  1  0
M  END
> <Source_Id>
C00842
HMDB01328

> <Synonyms>
dTDP-glucose
 dTDP-D-glucose
 dTDP-alpha-D-glucose
dTDP-D-glucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dTDP-glucose

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <MMDid>
1097

> <Molecular_Formula>
C16H26N2O16P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.075762

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   21.4396  -16.5586    0.0000 C   0  0  1  0  0  0
   22.5606  -15.9013    0.0000 C   0  0
   20.3362  -15.9013    0.0000 C   0  0
   22.9890  -17.7266    0.0000 C   0  0
   22.5606  -14.6101    0.0000 C   0  0
   23.5941  -16.4711    0.0000 O   0  0
   20.3362  -14.6101    0.0000 C   0  0
   22.9890  -19.3046    0.0000 C   0  0
   24.2329  -17.2977    0.0000 C   0  0
   21.4396  -13.9763    0.0000 C   0  0  1  0  0  0
   20.0138  -13.2664    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  1
  7 10  1  0
M  END
> <Source_Id>
C00843
LMPR0102090004

> <Synonyms>
(-)-Menthone
 l-Menthone
 p-Menthan-3-one
LMPR0102090004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Menthone

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)CC1=O

> <MMDid>
1098

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   21.7067  -16.3100    0.0000 C   0  0  2  0  0  0
   23.2396  -15.3686    0.0000 O   0  0
   20.4919  -15.6166    0.0000 O   0  0
   21.7067  -17.6965    0.0000 C   0  0  1  0  0  0
   24.5627  -16.0363    0.0000 C   0  0  2  0  0  0
   19.2961  -16.3100    0.0000 C   0  0  1  0  0  0
   20.4919  -18.3834    0.0000 C   0  0  2  0  0  0
   22.8325  -18.4534    0.0000 O   0  0
   25.2114  -14.8851    0.0000 C   0  0
   25.7648  -16.6979    0.0000 C   0  0
   19.2961  -17.6965    0.0000 C   0  0  2  0  0  0
   18.1768  -15.7566    0.0000 C   0  0
   20.4984  -19.7764    0.0000 O   0  0
   24.4801  -13.6893    0.0000 C   0  0
   26.6044  -14.8596    0.0000 C   0  0
   26.9796  -17.3594    0.0000 N   0  0
   18.1768  -18.4534    0.0000 O   0  0
   17.1209  -16.5072    0.0000 O   0  0
   25.1351  -12.4745    0.0000 C   0  0
   27.2659  -13.6194    0.0000 C   0  0
   26.6172  -12.4999    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
  9 15  2  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  2  0
 15 20  1  0
 19 21  1  0
  7 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C00844

> <Synonyms>
(R)-Prunasin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Prunasin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1099

> <Molecular_Formula>
C14H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.105589

$$$$

  SciTegic01210910582D

 55 58  0  0  1  0            999 V2000
    0.6448    2.8724    0.0000 N   0  0
    0.3310    1.5690    0.0000 C   0  0  1  0  0  0
   -0.6690    2.8724    0.0000 C   0  0
    0.6448    3.6310    0.0000 C   0  0
    0.1069    0.8655    0.0000 C   0  0  1  0  0  0
   -0.2862    2.0172    0.0000 O   0  0
   -0.6690    3.6310    0.0000 C   0  0
   -1.3241    2.4897    0.0000 N   0  0
   -0.0103    4.0138    0.0000 N   0  0
   -0.6586    0.8655    0.0000 C   0  0  1  0  0  0
    0.5483    0.2586    0.0000 O   0  0
   -0.8966    1.5793    0.0000 C   0  0  1  0  0  0
   -1.3241    4.0069    0.0000 C   0  0
   -1.9759    2.8724    0.0000 C   0  0
   -1.0448    0.3276    0.0000 O   0  0
   -1.6000    1.8000    0.0000 C   0  0
   -1.9759    3.6310    0.0000 N   0  0
   -1.3276    4.7552    0.0000 N   0  0
   -1.8414    0.3345    0.0000 P   0  0
   -2.6276    1.3172    0.0000 O   0  0
   -1.7828    1.0448    0.0000 O   0  0
   -2.5759    0.3138    0.0000 O   0  0
   -1.8483   -0.4207    0.0000 O   0  0
   -3.8241    1.3035    0.0000 P   0  0
   -3.8241   -0.2828    0.0000 O   0  0
   -3.8172    2.0621    0.0000 O   0  0
   -4.5759    1.3172    0.0000 O   0  0
   -3.8172   -1.8138    0.0000 P   0  0
   -3.0379   -1.7966    0.0000 O   0  0
   -3.8310   -2.7000    0.0000 O   0  0
   -4.5724   -1.8000    0.0000 O   0  0
   -2.3897   -1.4241    0.0000 C   0  0
   -1.7414   -1.8000    0.0000 C   0  0
   -1.0931   -1.4241    0.0000 C   0  0
   -1.7483   -2.4655    0.0000 C   0  0
   -1.7586   -1.0241    0.0000 C   0  0
   -0.4414   -1.8000    0.0000 C   0  0
   -1.0931   -0.6759    0.0000 O   0  0
    0.2069   -1.4241    0.0000 N   0  0
   -0.4414   -2.5483    0.0000 O   0  0
    0.8552   -1.8000    0.0000 C   0  0
    1.5069   -1.4241    0.0000 C   0  0
    2.1552   -1.8000    0.0000 C   0  0
    2.8034   -1.4241    0.0000 N   0  0
    2.1552   -2.5483    0.0000 O   0  0
    3.4552   -1.8000    0.0000 C   0  0
    4.1034   -1.4241    0.0000 C   0  0
    4.7552   -1.8000    0.0000 S   0  0
    5.4035   -1.4241    0.0000 C   0  0
    6.0517   -1.8000    0.0000 C   0  0
    5.4035   -0.6724    0.0000 O   0  0
    6.8000   -1.8000    0.0000 C   0  0
    5.6759   -2.4483    0.0000 O   0  0
    6.8000   -3.0931    0.0000 C   0  0
    6.0483   -3.0931    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 53 55  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 54 55  2  0
M  END
> <Source_Id>
C00845

> <Synonyms>
2-Furoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Furoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4occc4

> <MMDid>
1100

> <Molecular_Formula>
C26H38N7O18P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.120695

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.2966   -0.1034    0.0000 C   0  0
    0.3552    0.2724    0.0000 C   0  0
   -0.9448    0.2724    0.0000 C   0  0
   -0.2966   -0.8517    0.0000 O   0  0
    1.0035   -0.1034    0.0000 C   0  0
   -1.5931   -0.1034    0.0000 C   0  0
    1.6517    0.2724    0.0000 C   0  0
   -2.2414    0.2759    0.0000 O   0  0
   -1.5931   -0.8517    0.0000 O   0  0
    2.3000   -0.1034    0.0000 O   0  0
    1.6517    1.0241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C00846
HMDB00398
3-KETO-ADIPATE

> <Synonyms>
3-Oxoadipate
 3-Oxoadipic acid
 3-Keto-adipate
3-Oxoadipic acid
beta-ketoadipate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Oxoadipate

> <Canonical_Smiles>
OC(=O)CCC(=O)CC(=O)O

> <MMDid>
1101

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   22.7702  -16.5196    0.0000 C   0  0
   21.5530  -15.8046    0.0000 C   0  0
   24.0004  -15.8046    0.0000 C   0  0
   22.7637  -17.9236    0.0000 C   0  0
   21.5530  -14.3876    0.0000 C   0  0
   20.3421  -16.5001    0.0000 C   0  0
   24.0004  -14.3876    0.0000 C   0  0
   25.2113  -16.5001    0.0000 O   0  0
   21.5530  -18.6192    0.0000 O   0  0
   23.9746  -18.6257    0.0000 O   0  0
   22.7702  -13.6855    0.0000 N   0  0
   19.1440  -15.9527    0.0000 O   0  0
   25.2113  -13.6855    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 11  2  0
M  END
> <Source_Id>
C00847
HMDB00017

> <Synonyms>
4-Pyridoxate
 4-Pyridoxic acid
4-Pyridoxic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Pyridoxate

> <Canonical_Smiles>
Cc1ncc(CO)c(C(=O)O)c1O

> <MMDid>
1102

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    9.5699  -10.1914    0.0000 C   0  0
   10.3808  -10.3611    0.0000 O   0  0
    8.5003  -10.4387    0.0000 C   0  0
    9.3547   -9.4415    0.0000 C   0  0
   10.0779   -9.6993    0.0000 C   0  0
   10.3808  -11.0320    0.0000 C   0  0
    8.3239  -11.1149    0.0000 C   0  0
    9.0154   -9.6882    0.0000 C   0  0
    9.4462  -10.8098    0.0000 C   0  0
   10.9313  -11.3635    0.0000 C   0  0
   10.3808  -11.7252    0.0000 C   0  0
    7.8674   -9.7882    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  8  9  1  0
  3 12  2  0
M  END
> <Source_Id>
C00848
LMPR0102120002

> <Synonyms>
6-Oxocineole
 (1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one
LMPR0102120002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Oxocineole

> <Canonical_Smiles>
CC1(C)OC2(C)CCC1CC2=O

> <MMDid>
1103

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   25.2000  -21.4200    0.0000 C   0  0
   25.2000  -22.8200    0.0000 C   0  0
   26.4124  -23.5200    0.0000 C   0  0
   27.6249  -22.8200    0.0000 C   0  0
   27.6249  -21.4200    0.0000 C   0  0
   26.4124  -20.7200    0.0000 C   0  0
   28.8560  -20.7090    0.0000 O   0  0
   28.8560  -23.5310    0.0000 O   0  0
   23.9876  -20.7200    0.0000 C   0  0
   22.7921  -21.4104    0.0000 C   0  0
   21.6047  -20.7249    0.0000 C   0  0
   20.4135  -21.4129    0.0000 O   0  0
   21.6045  -19.3202    0.0000 O   0  0
   19.2240  -20.7262    0.0000 C   0  0  2  0  0  0
   19.2238  -19.3202    0.0000 C   0  0
   18.0113  -18.6204    0.0000 C   0  0  1  0  0  0
   16.7990  -19.3205    0.0000 C   0  0
   16.7991  -20.7265    0.0000 C   0  0  2  0  0  0
   18.0116  -21.4263    0.0000 C   0  0  1  0  0  0
   15.5902  -21.4246    0.0000 O   0  0
   18.0117  -22.8198    0.0000 O   0  0
   19.2238  -17.9204    0.0000 C   0  0
   16.7989  -17.9204    0.0000 O   0  0
   19.2238  -16.5204    0.0000 O   0  0
   20.4555  -18.6318    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 18 20  1  6
 19 21  1  6
 16 22  1  1
 16 23  1  6
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
C00852
C12209
HMDB03164

> <Synonyms>
Chlorogenate
 Chlorogenic acid
 Caffeoyl quinic acid
 trans-5-O-Caffeoyl-D-quinate
Chlorogenic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chlorogenate

> <Canonical_Smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O

> <MMDid>
1104

> <Molecular_Formula>
C16H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.095085

$$$$

  SciTegic01210910582D

 91 98  0  0  1  0            999 V2000
   25.6466  -31.0247    0.0000 Co  0  0
   24.3176  -29.7635    0.0000 N   0  0
   24.3176  -32.4212    0.0000 N   0  0
   27.0204  -29.8085    0.0000 N   0  0
   26.9904  -32.3911    0.0000 N   0  0
   27.7604  -41.1482    0.0000 N   0  0
   23.0941  -29.9585    0.0000 C   0  0  1  0  0  0
   24.5354  -28.5473    0.0000 C   0  0
   23.0941  -32.2409    0.0000 C   0  0
   24.5203  -33.6448    0.0000 C   0  0
   26.7576  -28.5847    0.0000 C   0  0
   28.2666  -29.9211    0.0000 C   0  0
   26.7727  -33.5997    0.0000 C   0  0
   28.2366  -32.2259    0.0000 C   0  0
   28.9241  -41.5161    0.0000 C   0  0
   27.0471  -42.1393    0.0000 C   0  0
   22.5308  -28.8399    0.0000 C   0  0  2  0  0  0
   21.8777  -30.2890    0.0000 C   0  0
   23.4243  -27.9690    0.0000 C   0  0  2  0  0  0
   25.6540  -28.1269    0.0000 C   0  0
   22.5308  -33.3445    0.0000 C   0  0  1  0  0  0
   23.4243  -34.2230    0.0000 C   0  0  1  0  0  0
   25.6540  -34.0802    0.0000 C   0  0
   27.8388  -27.9690    0.0000 C   0  0  2  0  0  0
   28.7622  -28.7874    0.0000 C   0  0  2  0  0  0
   28.7247  -31.0698    0.0000 C   0  0
   27.8538  -34.1930    0.0000 C   0  0  2  0  0  0
   28.7622  -33.3445    0.0000 C   0  0
   28.9165  -42.7399    0.0000 C   0  0
   29.9752  -40.9155    0.0000 C   0  0
   27.7604  -43.1227    0.0000 N   0  0
   19.6822  -28.8325    0.0000 C   0  0
   22.2005  -27.6313    0.0000 C   0  0
   23.4468  -26.7304    0.0000 C   0  0
   25.6466  -26.8730    0.0000 C   0  0
   21.1945  -33.4721    0.0000 C   0  0
   23.0593  -36.4342    0.0000 C   0  0
   24.3231  -36.9807    0.0000 C   0  0
   25.6466  -35.3190    0.0000 C   0  0
   27.8312  -26.7154    0.0000 C   0  0
   26.4274  -25.6164    0.0000 C   0  0
   30.0084  -28.7800    0.0000 C   0  0
   27.9814  -35.4316    0.0000 C   0  0
   29.9633  -33.0293    0.0000 C   0  0
   29.2200  -34.5156    0.0000 C   0  0
   29.9752  -43.3480    0.0000 C   0  0
   31.0338  -41.5161    0.0000 C   0  0
   22.1686  -45.3058    0.0000 C   0  0  2  0  0  0
   19.0741  -27.7589    0.0000 C   0  0
   22.3808  -26.1073    0.0000 C   0  0
   20.7590  -34.6208    0.0000 C   0  0
   21.8381  -36.7773    0.0000 C   0  0
   28.9048  -26.0923    0.0000 C   0  0
   30.6091  -27.6988    0.0000 C   0  0
   29.1075  -35.9421    0.0000 C   0  0
   31.0338  -42.7399    0.0000 C   0  0
   32.0923  -40.9155    0.0000 C   0  0
   21.8007  -44.1347    0.0000 C   0  0
   21.1099  -45.9065    0.0000 O   0  0
   17.8353  -27.7439    0.0000 N   0  0
   19.6972  -26.6927    0.0000 O   0  0
   22.3958  -24.8611    0.0000 C   0  0
   19.5354  -34.8235    0.0000 N   0  0
   21.5400  -35.5668    0.0000 O   0  0
   21.8307  -38.0236    0.0000 C   0  0
   28.8974  -24.8461    0.0000 N   0  0
   29.9860  -26.7078    0.0000 O   0  0
   31.8553  -27.6914    0.0000 C   0  0
   29.2277  -37.1733    0.0000 C   0  0
   32.0923  -43.3480    0.0000 C   0  0
   20.5695  -44.1197    0.0000 C   0  0
   22.5289  -43.1587    0.0000 O   0  0
   20.1941  -45.2758    0.0000 C   0  0  2  0  0  0
   21.3223  -24.2377    0.0000 N   0  0
   23.4768  -24.2528    0.0000 O   0  0
   20.7571  -38.6467    0.0000 N   0  0
   22.8893  -38.6543    0.0000 O   0  0
   32.4710  -26.6102    0.0000 N   0  0
   32.4858  -28.7724    0.0000 O   0  0
   28.2142  -37.8866    0.0000 N   0  0
   30.3687  -37.6915    0.0000 O   0  0
   19.8636  -43.1212    0.0000 O   0  0
   18.9403  -45.6962    0.0000 C   0  0
   20.7571  -39.9306    0.0000 C   0  0
   18.5048  -42.5206    0.0000 P   0  0
   18.6851  -46.9875    0.0000 O   0  0
   19.6385  -40.5761    0.0000 C   0  0
   19.6459  -41.8600    0.0000 O   0  0
   17.3638  -41.8600    0.0000 O   0  0
   17.5739  -43.4515    0.0000 O   0  0
   18.5349  -39.9306    0.0000 C   0  0
  1  3  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7 17  1  0
  7 18  1  6
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 17 33  1  6
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  6
 22 38  1  1
 23 39  1  0
 24 40  1  1
 24 41  1  6
 25 42  1  6
 27 43  1  6
 28 44  1  0
 28 45  1  0
 29 46  1  0
 30 47  2  0
 31 48  1  0
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 57  1  0
 48 58  1  0
 48 59  1  1
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  0
 73 59  1  1
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 82  1  0
 73 83  1  0
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
  7  9  1  0
 11 20  2  0
 13 23  1  0
 14 26  2  0
 17 19  1  0
 21 22  1  0
 24 25  1  0
 27 28  1  0
 29 31  1  0
 47 56  1  0
 71 73  1  0
 87 88  1  0
M  END
> <Source_Id>
C00853

> <Synonyms>
Cob(I)alamin
 Cbl
 Vitamin B12s

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cob(I)alamin

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co])/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)OC6C(O)[C
@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
1105

> <Molecular_Formula>
C62H89CoN13O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1329.5721592

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    0.0000    0.5897    0.0000 C   0  0
   -0.7207    0.1793    0.0000 C   0  0
    0.7172    0.1793    0.0000 C   0  0
    0.0034    1.4207    0.0000 O   0  0
   -0.7207   -0.6517    0.0000 C   0  0
    0.7172   -0.6517    0.0000 C   0  0
    0.0000   -1.0655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C00854
CYCLOHEXANOL
DB03703

> <Synonyms>
Cyclohexanol
 Hexalin
 Hexahydrophenol
 Cyclohexan-1-ol
cyclohexanol
Cyclohexanol

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Cyclohexanol

> <Canonical_Smiles>
OC1CCCCC1

> <MMDid>
1106

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   31.3662  -15.7713    0.0000 N   0  0
   30.0919  -15.3680    0.0000 C   0  0
   31.0214  -18.0103    0.0000 C   0  0  2  0  0  0
   32.1320  -14.6782    0.0000 C   0  0
   30.0802  -14.0350    0.0000 C   0  0
   28.9169  -16.0519    0.0000 N   0  0
   29.9224  -17.2094    0.0000 O   0  0
   30.6239  -19.2672    0.0000 C   0  0  1  0  0  0
   31.3488  -13.6200    0.0000 N   0  0
   28.9052  -13.3569    0.0000 C   0  0
   27.7419  -15.3972    0.0000 C   0  0
   28.8350  -17.9869    0.0000 C   0  0  1  0  0  0
   29.2617  -19.2672    0.0000 C   0  0  1  0  0  0
   31.4130  -20.3543    0.0000 O   0  0
   27.7359  -14.0409    0.0000 N   0  0
   28.8993  -12.0883    0.0000 N   0  0
   27.3624  -17.5193    0.0000 C   0  0
   28.4842  -20.3543    0.0000 O   0  0
   26.2809  -17.4725    0.0000 O   0  0
   24.7669  -17.4668    0.0000 P   0  0
   22.9606  -17.4725    0.0000 O   0  0
   24.7669  -19.0334    0.0000 O   0  0
   24.7669  -15.9702    0.0000 O   0  0
   21.2829  -17.4668    0.0000 P   0  0
   19.8389  -17.4785    0.0000 O   0  0
   21.2887  -18.9574    0.0000 O   0  0
   21.2829  -15.9644    0.0000 O   0  0
   18.5118  -17.5309    0.0000 C   0  0
   17.2666  -17.9693    0.0000 C   0  0  1  0  0  0
   16.1501  -17.2269    0.0000 O   0  0
   16.9101  -19.3314    0.0000 C   0  0  2  0  0  0
   15.0744  -18.0628    0.0000 C   0  0  2  0  0  0
   15.5245  -19.3665    0.0000 C   0  0  2  0  0  0
   17.7109  -20.3252    0.0000 O   0  0
   13.7475  -16.7709    0.0000 N   0  3
   14.7705  -20.4188    0.0000 O   0  0
   14.7764  -16.0168    0.0000 C   0  0
   12.4673  -16.0693    0.0000 C   0  0
   14.7822  -14.6665    0.0000 C   0  0
   12.4496  -14.8067    0.0000 C   0  0
   13.5838  -14.0701    0.0000 C   0  0
   15.8987  -13.9299    0.0000 C   0  0
   15.8987  -12.7373    0.0000 O   0  0
   17.0971  -14.5319    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  2  0
 37 39  2  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 41  2  0
M  CHG  1  35   1
M  END
> <Source_Id>
C00857

> <Synonyms>
Deamino-NAD+
 Deamido-NAD+
 Deamido-NAD

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deamino-NAD+

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
1107

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
665.101517

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   22.1662  -15.8631    0.0000 C   0  0
   23.3746  -16.5600    0.0000 C   0  0
   20.9384  -16.5665    0.0000 C   0  0
   22.1597  -14.4436    0.0000 C   0  0
   23.3746  -17.9541    0.0000 C   0  0
   24.5703  -15.8694    0.0000 C   0  0
   19.7107  -15.8566    0.0000 C   0  0
   20.9384  -18.0241    0.0000 O   0  0
   20.9256  -13.7403    0.0000 O   0  0
   24.5768  -18.6574    0.0000 C   0  0
   25.7788  -16.5537    0.0000 C   0  0
   19.7107  -14.4564    0.0000 C   0  0
   18.4894  -16.5728    0.0000 C   0  0
   25.7788  -17.9476    0.0000 C   0  0
   18.4894  -13.7594    0.0000 C   0  0
   17.2872  -15.8566    0.0000 C   0  0
   26.9875  -18.6381    0.0000 O   0  0
   17.2872  -14.4564    0.0000 C   0  0
   28.1894  -17.9413    0.0000 C   0  0
   16.0788  -13.7594    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
  9 12  1  0
 11 14  2  0
 16 18  2  0
M  END
> <Source_Id>
C00858
HMDB05808
FORMONONETIN

> <Synonyms>
Formononetin
Formononetin
formononetin

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Formononetin

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <MMDid>
1108

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   20.9488  -14.6130    0.0000 C   0  0  2  0  0  0
   23.1431  -14.6130    0.0000 C   0  0  1  0  0  0
   20.9488  -15.8799    0.0000 C   0  0  2  0  0  0
   20.9488  -13.3575    0.0000 O   0  0
   19.8547  -13.9851    0.0000 C   0  0
   23.1431  -15.8799    0.0000 C   0  0  1  0  0  0
   24.2431  -13.9679    0.0000 C   0  0
   22.0489  -16.5134    0.0000 C   0  0  1  0  0  0
   19.8547  -16.5192    0.0000 C   0  0  2  0  0  0
   19.4227  -15.2119    0.0000 C   0  0
   18.7662  -14.6130    0.0000 C   0  0
   24.2488  -16.5134    0.0000 C   0  0
   23.1374  -17.5155    0.0000 C   0  0
   25.3488  -14.6014    0.0000 C   0  0
   22.0489  -18.4103    0.0000 C   0  0
   18.7662  -15.8799    0.0000 C   0  0  2  0  0  0
   19.6389  -17.7690    0.0000 C   0  0
   20.4708  -15.1657    0.0000 O   0  0
   25.3546  -15.8857    0.0000 C   0  0  1  0  0  0
   25.3488  -17.5155    0.0000 C   0  0
   20.9604  -19.0322    0.0000 O   0  0
   23.2715  -19.1019    0.0000 O   0  0
   17.6777  -16.5018    0.0000 O   0  0
   26.6044  -15.8799    0.0000 O   0  0
   26.2358  -18.4025    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
  9 16  1  0
  9 17  1  1
 10 18  2  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  1
 19 24  1  6
 20 25  2  0
  6  8  1  0
  9 10  1  6
 11 16  1  0
 14 19  1  0
 19 20  1  1
M  END
> <Source_Id>
C00859
LMPR0104170001

> <Synonyms>
Gibberellin A1
 Gibberellin 1
LMPR0104170001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A1

> <Canonical_Smiles>
C[C@]12[C@@H](O)CC[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
1109

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    6.8273   -6.9384    0.0000 C   0  0
    6.1280   -6.5391    0.0000 C   0  0
    6.8273   -7.6763    0.0000 C   0  0
    8.1017   -6.9384    0.0000 N   0  0
    5.4253   -6.9384    0.0000 C   0  0  1  0  0  0
    7.4611   -8.0411    0.0000 N   0  0
    8.1017   -7.6763    0.0000 C   0  0
    4.7253   -6.5391    0.0000 C   0  0
    4.0225   -6.9384    0.0000 O   0  0
    5.4235   -7.7634    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  6  7  1  0
  5 10  1  6
M  END
> <Source_Id>
C00860

> <Synonyms>
L-Histidinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Histidinol

> <Canonical_Smiles>
N[C@H](CO)Cc1c[nH]cn1

> <MMDid>
1110

> <Molecular_Formula>
C6H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.090212

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   21.5361  -16.5200    0.0000 C   0  0  1  0  0  0
   22.7521  -17.2214    0.0000 C   0  0  1  0  0  0
   21.5361  -15.1237    0.0000 C   0  0
   20.3264  -17.2214    0.0000 O   0  0
   22.7521  -18.6175    0.0000 C   0  0  2  0  0  0
   23.9618  -16.5200    0.0000 O   0  0
   20.3264  -14.4225    0.0000 C   0  0
   22.7521  -14.4225    0.0000 O   0  0
   21.3961  -19.4590    0.0000 C   0  0
   23.9618  -19.3190    0.0000 O   0  0
   20.3264  -13.0196    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  1
  5 10  1  0
  7 11  1  0
M  END
> <Source_Id>
C00861

> <Synonyms>
L-Rhamnulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Rhamnulose

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <MMDid>
1111

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 53 54  0  0  1  0            999 V2000
   -2.9379   -1.9241    0.0000 C   0  0
   -3.6862   -2.0035    0.0000 C   0  0
   -2.5621   -1.2759    0.0000 C   0  0
   -2.6345   -2.6138    0.0000 C   0  0
   -3.8379   -2.7379    0.0000 C   0  0
   -1.8138   -1.2759    0.0000 O   0  0
   -3.1966   -3.1103    0.0000 O   0  0
   -4.5241   -3.0448    0.0000 C   0  0
   -1.0621   -1.2828    0.0000 C   0  0
   -5.1310   -2.6034    0.0000 N   0  0
   -0.6828   -0.6241    0.0000 C   0  0
   -0.6931   -1.9379    0.0000 C   0  0
    0.0690   -0.6241    0.0000 C   0  0
    0.0690   -1.9345    0.0000 C   0  0
    0.4483   -1.2793    0.0000 C   0  0
    1.0966   -1.6552    0.0000 C   0  0
    1.7483   -1.2793    0.0000 C   0  0
    2.3966   -1.6552    0.0000 N   0  0
    3.0448   -1.2828    0.0000 C   0  0
    3.6931   -1.6586    0.0000 C   0  0
    3.0483   -0.5310    0.0000 O   0  0
    4.8621   -1.2931    0.0000 C   0  0
    4.8345   -0.3690    0.0000 C   0  0  1  0  0  0
    3.6931   -0.5759    0.0000 N   0  0
    4.8345    0.4172    0.0000 C   0  0
    2.9103    0.0379    0.0000 C   0  0
    5.4828    0.7897    0.0000 O   0  0
    4.2069    0.9207    0.0000 O   0  0
    2.2690   -0.3517    0.0000 C   0  0
    2.9138    0.7448    0.0000 O   0  0
    1.6138    0.0103    0.0000 C   0  0
    0.8621    0.0103    0.0000 C   0  0  1  0  0  0
   -0.3586   -0.1552    0.0000 N   0  0
    0.8621    0.7621    0.0000 C   0  0
   -1.0069    0.2207    0.0000 C   0  0
    1.5138    1.1345    0.0000 O   0  0
    0.2103    1.1345    0.0000 O   0  0
   -1.6552   -0.1552    0.0000 C   0  0
   -1.0069    0.9690    0.0000 O   0  0
   -2.3069    0.2207    0.0000 C   0  0
   -2.3034    1.9655    0.0000 C   0  0
   -1.6552    2.3414    0.0000 C   0  0
   -2.9552    2.3414    0.0000 C   0  0
   -1.0035    1.9655    0.0000 C   0  0
   -1.6552    3.0897    0.0000 C   0  0
   -2.9517    3.0897    0.0000 O   0  0
   -3.6034    1.9621    0.0000 O   0  0
   -0.3552    2.3414    0.0000 C   0  0
   -1.0035    3.4621    0.0000 O   0  0
   -2.3069    3.4621    0.0000 O   0  0
    0.4552    2.0310    0.0000 C   0  0
    0.6379    1.4000    0.0000 O   0  0
    1.1035    2.4103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  1
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  2  0
 35 38  1  0
 35 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  2  0
 44 48  1  0
 45 49  1  0
 45 50  2  0
 48 51  1  0
 51 52  1  0
 51 53  2  0
  5  7  1  0
 14 15  2  0
M  END
> <Source_Id>
C00862

> <Synonyms>
Methanofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methanofuran

> <Canonical_Smiles>
NCc1occ(COc2ccc(CCNC(=O)CC[C@@H](NC(=O)CC[C@@H](NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)c1

> <MMDid>
1112

> <Molecular_Formula>
C34H44N4O15

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.280321

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   23.8085  -15.1444    0.0000 C   0  0  2  0  0  0
   22.5915  -15.8432    0.0000 C   0  0
   25.0197  -15.8432    0.0000 C   0  0
   23.8085  -13.7469    0.0000 O   0  0
   21.3804  -15.1444    0.0000 C   0  0
   21.3804  -16.5477    0.0000 C   0  0
   23.8085  -16.5477    0.0000 C   0  0
   26.2250  -15.1444    0.0000 N   0  0
   25.0197  -17.2408    0.0000 O   0  0
   20.1633  -15.8432    0.0000 O   0  0
   27.4421  -15.8432    0.0000 C   0  0
   28.6534  -15.1444    0.0000 C   0  0
   29.8645  -15.8432    0.0000 C   0  0
   31.0815  -15.1444    0.0000 O   0  0
   29.8645  -17.2408    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C00864

> <Synonyms>
Pantothenate
 Pantothenic acid
 (R)-Pantothenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pantothenate

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O

> <MMDid>
1113

> <Molecular_Formula>
C9H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.110674

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   27.0128  -16.5368    0.0000 C   0  0
   28.2224  -15.8354    0.0000 C   0  0
   25.8031  -15.8354    0.0000 C   0  0
   29.4384  -16.5368    0.0000 C   0  0
   24.5871  -16.5368    0.0000 C   0  0
   30.6481  -15.8354    0.0000 C   0  0
   23.3774  -15.8354    0.0000 C   0  0
   31.8576  -16.5368    0.0000 C   0  0
   30.6481  -14.4392    0.0000 O   0  0
   22.1614  -16.5368    0.0000 C   0  0
   31.8576  -18.1429    0.0000 O   0  0
   33.0738  -15.8354    0.0000 O   0  0
   20.9518  -15.8354    0.0000 C   0  0
   19.7421  -16.5368    0.0000 C   0  0
   18.5261  -15.8354    0.0000 C   0  0
   17.3164  -16.5368    0.0000 C   0  0
   16.1069  -15.8354    0.0000 C   0  0
   14.8907  -16.5368    0.0000 C   0  0
   13.6813  -15.8354    0.0000 C   0  0
   12.4716  -16.5368    0.0000 C   0  0
   11.2556  -15.8354    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C00869
2-OXOSTEARATE
LMFA01060119

> <Synonyms>
2-Oxooctadecanoic acid
 2-Oxostearate
2-oxostearate
LMFA01060119

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxooctadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
1114

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000   -0.3828    0.0000 C   0  0
   -0.0034   -1.1310    0.0000 N   0  3
   -0.6483    0.0000    0.0000 C   0  0
    0.6586    0.0000    0.0000 C   0  0
    0.6414   -1.5138    0.0000 O   0  0
   -0.6517   -1.5103    0.0000 O   0  5
   -0.6483    0.7586    0.0000 C   0  0
    0.6586    0.7586    0.0000 C   0  0
    0.0000    1.1345    0.0000 C   0  0
   -0.0034    1.8828    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  CHG  2   2   1   6  -1
M  END
> <Source_Id>
C00870
HMDB01232
DB04417

> <Synonyms>
4-Nitrophenol
 p-Nitrophenol
 PNP
 Niphen
 4-Hydroxynitrobenzene
4-Nitrophenol
P-Nitrophenol

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
4-Nitrophenol

> <Canonical_Smiles>
Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
1115

> <Molecular_Formula>
C6H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.026944

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   22.1200  -16.5514    0.0000 C   0  0
   23.3303  -15.8562    0.0000 C   0  0
   20.9097  -15.8562    0.0000 C   0  0
   22.1200  -18.0248    0.0000 N   0  0
   24.5407  -16.5580    0.0000 O   0  0
   23.3303  -14.5228    0.0000 O   0  0
   20.9097  -14.5228    0.0000 O   0  0
   19.6993  -16.5580    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C00872
HMDB01147
AMINOMALONATE
DB02289

> <Synonyms>
Aminomalonate
Aminomalonic acid
aminomalonate
2-Aminopropanedioic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Aminomalonate

> <Canonical_Smiles>
NC(C(=O)O)C(=O)O

> <MMDid>
1116

> <Molecular_Formula>
C3H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.021859

$$$$

  SciTegic01210910582D

 93 97  0  0  1  0            999 V2000
   11.4656  -17.6240    0.0000 C   0  0  1  0  0  0
   10.2917  -16.9462    0.0000 N   0  0
    9.1176  -17.6240    0.0000 C   0  0
    7.9416  -16.9450    0.0000 C   0  0  2  0  0  0
    9.1176  -18.9826    0.0000 O   0  0
    6.7632  -17.6253    0.0000 C   0  0
    7.9416  -15.5926    0.0000 N   0  0
    5.5895  -16.9477    0.0000 C   0  0
    4.4136  -17.6266    0.0000 O   0  0
    5.5896  -15.5926    0.0000 O   0  0
   11.4657  -18.9826    0.0000 C   0  0
   12.6390  -19.6600    0.0000 C   0  0
   12.6388  -21.0178    0.0000 C   0  0
   13.8123  -21.6973    0.0000 N   0  0
   13.8107  -23.0533    0.0000 C   0  0
   14.9842  -23.7327    0.0000 N   0  0
   12.6398  -23.7274    0.0000 N   0  0
   29.1487  -17.6106    0.0000 C   0  0  1  0  0  0
   27.8114  -17.6106    0.0000 N   0  0
   27.3983  -18.8824    0.0000 C   0  0
   28.4801  -19.6685    0.0000 C   0  0
   29.5620  -18.8824    0.0000 C   0  0
   26.6534  -16.9421    0.0000 C   0  0
   25.4954  -17.6106    0.0000 C   0  0  1  0  0  0
   24.3374  -16.9421    0.0000 N   0  0
   23.1793  -17.6106    0.0000 C   0  0
   22.0212  -16.9421    0.0000 C   0  0  1  0  0  0
   20.8632  -17.6106    0.0000 N   0  0
   19.7051  -16.9421    0.0000 C   0  0
   26.6534  -15.6048    0.0000 O   0  0
   25.4954  -20.9978    0.0000 C   0  0
   26.6570  -21.6684    0.0000 C   0  0
   26.7970  -23.0007    0.0000 C   0  0
   28.1072  -23.2793    0.0000 N   0  0
   28.7771  -22.1192    0.0000 C   0  0
   27.8806  -21.1237    0.0000 N   0  0
   23.1793  -18.9512    0.0000 O   0  0
   22.0212  -14.9273    0.0000 C   0  0  2  0  0  0
   23.1809  -14.2576    0.0000 C   0  0
   20.8640  -14.2591    0.0000 C   0  0
   23.1809  -12.9206    0.0000 C   0  0
   18.5148  -17.6295    0.0000 C   0  0  1  0  0  0
   19.7050  -15.5905    0.0000 O   0  0
   17.3353  -16.9487    0.0000 N   0  0
   16.1618  -17.6240    0.0000 C   0  0
   14.9878  -16.9462    0.0000 C   0  0  1  0  0  0
   13.8139  -17.6240    0.0000 N   0  0
   12.6399  -16.9462    0.0000 C   0  0
   16.1609  -18.9795    0.0000 O   0  0
   14.9878  -15.0462    0.0000 C   0  0
   13.8126  -14.3676    0.0000 C   0  0
   16.1605  -14.3692    0.0000 C   0  0
   12.6399  -15.5904    0.0000 O   0  0
   18.5149  -19.3238    0.0000 C   0  0
   19.6909  -20.0024    0.0000 C   0  0
   19.6910  -21.3578    0.0000 C   0  0
   20.8653  -22.0358    0.0000 C   0  0
   22.0398  -21.3576    0.0000 C   0  0
   22.0396  -20.0022    0.0000 C   0  0
   20.8650  -19.3244    0.0000 C   0  0
   23.2314  -22.0458    0.0000 O   0  0
   30.3068  -16.9421    0.0000 C   0  0
   31.4648  -17.6106    0.0000 N   0  0
   32.6228  -16.9421    0.0000 C   0  0  1  0  0  0
   33.7809  -17.6106    0.0000 C   0  0
   30.3068  -15.6048    0.0000 O   0  0
   34.9416  -16.9406    0.0000 C   0  0
   36.1017  -17.6104    0.0000 C   0  0
   37.2598  -16.9418    0.0000 C   0  0
   37.2598  -15.6045    0.0000 C   0  0
   36.0998  -14.9347    0.0000 C   0  0
   34.9416  -15.6034    0.0000 C   0  0
   32.6228  -14.9082    0.0000 C   0  0
   33.7829  -14.2383    0.0000 N   0  0
   31.4667  -14.2406    0.0000 O   0  0
   33.7829  -12.8678    0.0000 C   0  0  1  0  0  0
   32.5874  -12.1775    0.0000 C   0  0
   35.0009  -12.1645    0.0000 C   0  0
   36.1967  -12.8549    0.0000 N   0  0
   37.3756  -12.1741    0.0000 C   0  0  2  0  0  0
   32.5873  -10.7867    0.0000 C   0  0
   33.7094   -9.9713    0.0000 C   0  0
   33.2805   -8.6521    0.0000 N   0  0
   31.8934   -8.6523    0.0000 C   0  0
   31.4650   -9.9716    0.0000 N   0  0
   35.0012  -10.7867    0.0000 O   0  0
   38.6149  -12.8896    0.0000 C   0  0
   37.3758  -10.7869    0.0000 C   0  0
   38.6093  -10.0748    0.0000 C   0  0
   39.8155  -10.7712    0.0000 C   0  0
   38.6093   -8.6856    0.0000 C   0  0
   39.8128  -12.1979    0.0000 O   0  0
   38.6150  -14.2882    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  4  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 23 30  2  0
 24 31  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 32 36  1  0
 26 37  2  0
 27 38  1  0
 38 39  1  0
 38 40  1  1
 39 41  1  0
 29 42  1  0
 29 43  2  0
 42 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  1
 47 48  1  0
 45 49  2  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 48 53  2  0
 42 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 55 60  1  0
 58 61  1  0
  1 48  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 62 66  2  0
 65 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 67 72  1  0
 73 74  1  0
 73 75  2  0
 64 73  1  6
 18 62  1  6
 76 74  1  1
 76 77  1  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 77 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 81 85  1  0
 78 86  2  0
 80 87  1  0
 80 88  1  1
 88 89  1  0
 89 90  1  0
 89 91  1  0
 87 92  1  0
 87 93  2  0
M  END
> <Source_Id>
C00873

> <Synonyms>
Angiotensin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angiotensin I

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc5c[nH]cn5)C(=O)
N[C@@H](CC(C)C)C(=O)O

> <MMDid>
1117

> <Molecular_Formula>
C62H89N17O14

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
17

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1295.677493

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    5.4583   -0.4875    0.0000 C   0  0
    5.4583   -1.3125    0.0000 C   0  0
    6.1745   -1.7250    0.0000 C   0  0
    6.1745   -0.0750    0.0000 C   0  0
    6.8865   -0.4875    0.0000 C   0  0
    6.8830   -1.3125    0.0000 C   0  0
    7.5957   -1.7280    0.0000 N   0  0
    7.6028   -0.0781    0.0000 C   0  0
    8.3155   -0.4936    0.0000 C   0  0
    8.3080   -1.3164    0.0000 C   0  0
    9.0169   -1.7343    0.0000 N   0  0
    9.7332   -1.3293    0.0000 C   0  0
    9.7407   -0.5065    0.0000 N   0  0
    9.0318   -0.0886    0.0000 C   0  0
    4.7441   -1.7254    0.0000 O   0  0
    9.0392    0.7363    0.0000 O   0  0
   10.4439   -1.7483    0.0000 O   0  0
    7.1833   -2.4375    0.0000 C   0  0
    7.5958   -3.1500    0.0000 C   0  0
    7.5917   -3.9750    0.0000 C   0  0
    7.5875   -4.8000    0.0000 C   0  0
    7.5833   -5.6250    0.0000 C   0  0
    8.4208   -3.1500    0.0000 O   0  0
    8.4167   -3.9750    0.0000 O   0  0
    8.4125   -4.8000    0.0000 O   0  0
    8.2957   -6.0411    0.0000 O   0  0
    9.1167   -6.0375    0.0000 P   0  0
    9.9417   -6.0375    0.0000 O   0  0
    9.1125   -5.2125    0.0000 O   0  0
    9.1125   -6.8625    0.0000 O   0  0
   10.6625   -5.6208    0.0000 C   0  0  2  0  0  0
   11.3833   -6.0375    0.0000 C   0  0
   12.1042   -5.6208    0.0000 N   0  0
   12.8250   -6.0375    0.0000 C   0  0  2  0  0  0
   13.5458   -5.6208    0.0000 C   0  0
   14.2667   -6.0375    0.0000 C   0  0
   14.9875   -5.6208    0.0000 C   0  0
   15.7083   -6.0375    0.0000 N   0  0
   16.4292   -5.6208    0.0000 C   0  0  1  0  0  0
   17.1500   -6.0375    0.0000 C   0  0
   10.6625   -4.7958    0.0000 C   0  0
   11.3792   -6.8625    0.0000 O   0  0
   12.8208   -6.8625    0.0000 C   0  0
   12.1043   -7.2714    0.0000 O   0  0
   13.5332   -7.2786    0.0000 O   0  0
   14.9833   -4.7958    0.0000 O   0  0
   16.4292   -4.7958    0.0000 C   0  0
   17.1436   -4.3833    0.0000 O   0  0
   15.7147   -4.3833    0.0000 O   0  0
   17.8647   -5.6254    0.0000 C   0  0
   18.5789   -6.0382    0.0000 C   0  0
   19.2936   -5.6261    0.0000 O   0  0
   18.5785   -6.8632    0.0000 O   0  0
  9 10  1  0
 22 26  1  0
 10 11  2  0
 26 27  1  0
 11 12  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 13 14  1  0
 27 30  1  0
 14  9  1  0
 28 31  1  0
  5  6  2  0
 31 32  1  0
  2 15  1  0
 32 33  1  0
  6  7  1  0
 33 34  1  0
 14 16  2  0
 34 35  1  0
  7 10  1  0
 35 36  1  0
 12 17  2  0
 36 37  1  0
  9  8  2  0
 37 38  1  0
  7 18  1  0
 38 39  1  0
  8  5  1  0
 39 40  1  0
 18 19  1  0
 31 41  1  1
  5  4  1  0
 32 42  2  0
 19 20  1  0
 34 43  1  6
  4  1  2  0
 43 44  2  0
 20 21  1  0
 43 45  1  0
 37 46  2  0
 21 22  1  0
 39 47  1  6
  1  2  1  0
 47 48  1  0
 19 23  1  0
 47 49  2  0
  2  3  2  0
 40 50  1  0
 20 24  1  0
 50 51  1  0
  3  6  1  0
 51 52  1  0
 21 25  1  0
 51 53  2  0
M  END
> <Source_Id>
C00876

> <Synonyms>
Coenzyme F420

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coenzyme F420

> <Canonical_Smiles>
C[C@H](OP(=O)(O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc3ccc(O)cc13)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
1118

> <Molecular_Formula>
C29H36N5O18P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.179302

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    0.7724    2.1552    0.0000 N   0  0
   -0.1000    1.5655    0.0000 C   0  0  1  0  0  0
    2.0828    2.1552    0.0000 C   0  0
    0.7724    2.9138    0.0000 C   0  0
   -0.3276    0.8621    0.0000 C   0  0  1  0  0  0
   -0.7207    2.0138    0.0000 O   0  0
    2.0828    2.9138    0.0000 C   0  0
    2.7345    1.7724    0.0000 N   0  0
    1.4276    3.2966    0.0000 N   0  0
   -1.0931    0.8621    0.0000 C   0  0  1  0  0  0
    0.1138    0.2552    0.0000 O   0  0
   -1.3310    1.5759    0.0000 C   0  0  1  0  0  0
    2.7345    3.2897    0.0000 C   0  0
    3.3931    2.1552    0.0000 C   0  0
   -1.5310    0.2517    0.0000 O   0  0
   -2.0345    1.7966    0.0000 C   0  0
    3.3931    2.9138    0.0000 N   0  0
    2.7310    4.0414    0.0000 N   0  0
   -2.2759    0.3276    0.0000 P   0  0
   -3.0586    1.3138    0.0000 O   0  0
   -2.2172    1.0414    0.0000 O   0  0
   -3.0069    0.3103    0.0000 O   0  0
   -2.2793   -0.4241    0.0000 O   0  0
   -4.2552    1.3000    0.0000 P   0  0
   -4.2621   -0.3345    0.0000 O   0  0
   -4.2483    2.1586    0.0000 O   0  0
   -5.0103    1.3138    0.0000 O   0  0
   -4.2586   -1.8172    0.0000 P   0  0
   -3.4793   -1.8035    0.0000 O   0  0
   -4.2517   -2.5552    0.0000 O   0  0
   -5.0138   -1.8035    0.0000 O   0  0
   -2.8310   -1.4276    0.0000 C   0  0
   -2.1828   -1.8035    0.0000 C   0  0
   -1.5345   -1.4276    0.0000 C   0  0
   -2.1828   -2.5517    0.0000 C   0  0
   -2.1897   -0.9724    0.0000 C   0  0
   -0.8828   -1.8035    0.0000 C   0  0
   -1.5345   -0.6793    0.0000 O   0  0
   -0.2345   -1.4276    0.0000 N   0  0
   -0.8828   -2.5517    0.0000 O   0  0
    0.4172   -1.8035    0.0000 C   0  0
    1.0655   -1.4276    0.0000 C   0  0
    1.7138   -1.8035    0.0000 C   0  0
    2.3655   -1.4276    0.0000 N   0  0
    1.7138   -2.5517    0.0000 O   0  0
    3.0138   -1.8035    0.0000 C   0  0
    3.6621   -1.4276    0.0000 C   0  0
    4.3138   -1.8035    0.0000 S   0  0
    4.9621   -1.4276    0.0000 C   0  0
    5.6103   -1.8035    0.0000 C   0  0
    4.9621   -0.6759    0.0000 O   0  0
    6.2621   -1.4276    0.0000 C   0  0
    6.9103   -1.8035    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C00877
HMDB02009

> <Synonyms>
Crotonoyl-CoA
 Crotonyl-CoA
 2-Butenoyl-CoA
 trans-But-2-enoyl-CoA
 But-2-enoyl-CoA
Crotonoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Crotonoyl-CoA

> <Canonical_Smiles>
C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1119

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.2655   -0.0103    0.0000 C   0  0  2  0  0  0
    0.5207    0.2414    0.0000 N   0  0
   -0.9414    0.5000    0.0000 O   0  0
   -0.5103   -0.7759    0.0000 C   0  0
    1.1207   -0.3207    0.0000 C   0  0
    0.7069    1.0379    0.0000 C   0  0
   -1.6069    0.0034    0.0000 C   0  0  1  0  0  0
   -1.3483   -0.7759    0.0000 C   0  0  1  0  0  0
    1.9138   -0.0862    0.0000 N   0  0
    0.9379   -1.1310    0.0000 O   0  0
    1.4966    1.2828    0.0000 C   0  0
   -2.3966    0.2552    0.0000 C   0  0
   -1.6035   -1.5828    0.0000 O   0  0
    2.0931    0.7138    0.0000 C   0  0
   -3.0069   -0.3000    0.0000 O   0  0
    2.8931    0.9483    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  2  0
 12 15  1  0
 14 16  1  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C00881
HMDB00014

> <Synonyms>
Deoxycytidine
 2'-Deoxycytidine
Deoxycytidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxycytidine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2

> <MMDid>
1120

> <Molecular_Formula>
C9H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.090607

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
    1.4207    2.5759    0.0000 N   0  0
    0.1069    2.5759    0.0000 C   0  0
    1.1069    1.2724    0.0000 C   0  0  2  0  0  0
    1.4207    3.3345    0.0000 C   0  0
    0.1069    3.3345    0.0000 C   0  0
   -0.5483    2.1931    0.0000 N   0  0
    0.4897    1.7207    0.0000 O   0  0
    0.8828    0.5690    0.0000 C   0  0  1  0  0  0
    0.7655    3.7172    0.0000 N   0  0
   -0.5483    3.7103    0.0000 C   0  0
   -1.2000    2.5759    0.0000 C   0  0
   -0.1241    1.2828    0.0000 C   0  0  1  0  0  0
    0.1172    0.5690    0.0000 C   0  0  1  0  0  0
    1.3241   -0.0379    0.0000 O   0  0
   -1.2000    3.3345    0.0000 N   0  0
   -0.5517    4.4586    0.0000 N   0  0
   -0.8241    1.5035    0.0000 C   0  0
   -0.2690    0.0310    0.0000 O   0  0
   -1.8517    1.0207    0.0000 O   0  0
   -3.0483    1.0069    0.0000 P   0  0
   -3.0483   -0.5828    0.0000 O   0  0
   -3.0414    1.7655    0.0000 O   0  0
   -3.8000    1.0207    0.0000 O   0  0
   -3.0414   -2.1103    0.0000 P   0  0
   -2.2621   -2.0966    0.0000 O   0  0
   -3.0552   -2.9966    0.0000 O   0  0
   -3.7966   -2.0966    0.0000 O   0  0
   -1.6138   -1.7207    0.0000 C   0  0
   -0.9655   -2.0966    0.0000 C   0  0
   -0.3172   -1.7207    0.0000 C   0  0
   -0.9724   -2.7621    0.0000 C   0  0
   -0.9828   -1.3207    0.0000 C   0  0
    0.3345   -2.0966    0.0000 C   0  0
   -0.3172   -0.9724    0.0000 O   0  0
    0.9828   -1.7207    0.0000 N   0  0
    0.3345   -2.8448    0.0000 O   0  0
    1.6310   -2.0966    0.0000 C   0  0
    2.2828   -1.7207    0.0000 C   0  0
    2.9310   -2.0966    0.0000 C   0  0
    3.5793   -1.7207    0.0000 N   0  0
    2.9310   -2.8448    0.0000 O   0  0
    4.2310   -2.0966    0.0000 C   0  0
    4.8793   -1.7207    0.0000 C   0  0
    5.5310   -2.0966    0.0000 S   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 33 35  1  0
 33 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C00882
HMDB01373

> <Synonyms>
Dephospho-CoA
Dephospho-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dephospho-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
1121

> <Molecular_Formula>
C21H35N7O13P2S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.148883

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    1.4000   -0.3897    0.0000 C   0  0  1  0  0  0
    1.4000    0.3655    0.0000 C   0  0  1  0  0  0
    0.7483   -0.7655    0.0000 O   0  0
    2.0517   -0.7759    0.0000 C   0  0  1  0  0  0
    0.7517    0.7414    0.0000 C   0  0
    2.0517    0.7414    0.0000 O   0  0
    0.1000   -1.1414    0.0000 C   0  0  2  0  0  0
    2.7103   -0.3897    0.0000 C   0  0  1  0  0  0
    2.0483   -1.5241    0.0000 O   0  0
    0.4828    1.4862    0.0000 O   0  0
    2.7103    0.3655    0.0000 C   0  0  2  0  0  0
   -0.5586   -0.7655    0.0000 O   0  0
    0.1000   -1.9000    0.0000 C   0  0  2  0  0  0
    3.3586   -0.7655    0.0000 O   0  0
   -0.2483    1.6448    0.0000 C   0  0  1  0  0  0
    3.3586    0.7448    0.0000 O   0  0
   -1.2069   -1.1414    0.0000 C   0  0  1  0  0  0
   -0.5586   -2.2828    0.0000 C   0  0  2  0  0  0
    0.7517   -2.2724    0.0000 O   0  0
   -0.6276    2.3000    0.0000 O   0  0
   -0.6345    0.9897    0.0000 C   0  0  1  0  0  0
   -1.2069   -1.9000    0.0000 C   0  0  2  0  0  0
   -1.8552   -0.7655    0.0000 C   0  0
   -0.5586   -3.0345    0.0000 O   0  0
   -1.3793    2.3034    0.0000 C   0  0  1  0  0  0
   -1.3931    0.9897    0.0000 C   0  0  2  0  0  0
   -0.2586    0.3379    0.0000 O   0  0
   -1.8586   -2.2724    0.0000 O   0  0
   -2.5069   -1.1414    0.0000 O   0  0
   -1.7621    1.6483    0.0000 C   0  0  1  0  0  0
   -1.7517    2.9552    0.0000 C   0  0
   -1.7759    0.3448    0.0000 O   0  0
   -2.5103    1.6586    0.0000 O   0  0
   -1.3724    3.6034    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 15 10  1  6
 11 16  1  1
 12 17  1  0
 13 18  1  0
 13 19  1  1
 15 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  1
 20 25  1  0
 21 26  1  0
 21 27  1  6
 22 28  1  6
 23 29  1  0
 25 30  1  0
 25 31  1  1
 26 32  1  1
 30 33  1  1
 31 34  1  0
  8 11  1  0
 18 22  1  0
 26 30  1  0
M  END
> <Source_Id>
C00883

> <Synonyms>
Galactomannan
 Galactomannoglycan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Galactomannan

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1122

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   22.9272  -17.6488    0.0000 C   0  0
   24.2309  -17.0429    0.0000 C   0  0
   21.8418  -16.8007    0.0000 C   0  0
   22.6412  -19.0477    0.0000 N   0  0
   24.6334  -15.4407    0.0000 C   0  0
   20.6534  -17.9109    0.0000 N   0  0
   21.2320  -19.2043    0.0000 C   0  0
   23.4761  -14.6136    0.0000 N   0  0
   25.9541  -14.8450    0.0000 C   0  0
   22.1826  -15.2058    0.0000 C   0  0
   27.1182  -15.6688    0.0000 O   0  0
   26.2200  -13.6954    0.0000 O   0  0
   21.0321  -14.3787    0.0000 C   0  0
   22.1675  -16.4029    0.0000 O   0  0
   19.7318  -14.9642    0.0000 C   0  0
   18.5541  -14.1370    0.0000 C   0  0
   17.2538  -14.7327    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6  7  1  0
M  END
> <Source_Id>
C00884

> <Synonyms>
Homocarnosine
 L-Homocarnosine
 gamma-Aminobutyryl histidine
 N-(4-Amino-1-oxobutyryl)histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homocarnosine

> <Canonical_Smiles>
NCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O

> <MMDid>
1123

> <Molecular_Formula>
C10H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.122241

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.1550  -16.1846    0.0000 C   0  0  1  0  0  0
   22.1550  -14.7729    0.0000 C   0  0  2  0  0  0
   23.5014  -17.1576    0.0000 O   0  0
   20.9294  -16.8968    0.0000 C   0  0
   20.9294  -14.0734    0.0000 C   0  0
   23.3614  -14.0734    0.0000 O   0  0
   23.5078  -18.5564    0.0000 C   0  0
   19.7230  -16.1846    0.0000 C   0  0
   19.7230  -14.7729    0.0000 C   0  0
   20.9229  -12.8909    0.0000 C   0  0
   22.3013  -19.2560    0.0000 C   0  0
   24.7142  -19.2494    0.0000 C   0  0
   22.1359  -12.1916    0.0000 O   0  0
   19.7102  -12.1979    0.0000 O   0  0
   21.0886  -18.5564    0.0000 O   0  0
   22.3079  -20.6485    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
  8  9  1  0
M  END
> <Source_Id>
C00885

> <Synonyms>
Isochorismate
 Isochorismic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isochorismate

> <Canonical_Smiles>
O[C@@H]1[C@@H](OC(=C)C(=O)O)C=CC=C1C(=O)O

> <MMDid>
1124

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   25.0892  -17.0158    0.0000 N   0  3
   23.6453  -17.0100    0.0000 N   0  5
   26.4453  -17.0100    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C00887
D00102

> <Synonyms>
Nitrous oxide
 Dinitrogen monoxide
 Dinitrogen oxide
Nitrous oxide (JP15/USP)
 Nitrous oxide (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrous oxide

> <Canonical_Smiles>
[N-]=[N+]=O

> <MMDid>
1125

> <Molecular_Formula>
N2O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.001063

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
   21.3179  -13.6039    0.0000 N   0  0
   19.8167  -14.4788    0.0000 C   0  0  2  0  0  0
   23.5790  -13.6039    0.0000 C   0  0
   21.3179  -12.2971    0.0000 C   0  0
   18.7469  -13.7069    0.0000 O   0  0
   19.4277  -15.6945    0.0000 C   0  0  1  0  0  0
   23.5790  -12.2971    0.0000 C   0  0
   24.6974  -14.2603    0.0000 N   0  0
   22.4484  -11.6407    0.0000 N   0  0
   17.7015  -14.4606    0.0000 C   0  0  1  0  0  0
   18.1089  -15.6945    0.0000 C   0  0  1  0  0  0
   20.3275  -16.5937    0.0000 O   0  0
   24.6974  -11.6528    0.0000 C   0  0
   25.8279  -13.6039    0.0000 C   0  0
   16.4920  -14.0776    0.0000 C   0  0
   17.3552  -16.5999    0.0000 O   0  0
   25.8279  -12.2971    0.0000 N   0  0
   24.6912  -10.3582    0.0000 N   0  0
   14.7234  -15.1964    0.0000 O   0  0
   16.0727  -16.6061    0.0000 P   0  0
   12.6629  -15.2208    0.0000 P   0  0
   16.1060  -15.2384    0.0000 O   0  0
   14.8145  -16.5726    0.0000 O   0  0
   16.0665  -17.9069    0.0000 O   0  0
   12.6567  -18.0288    0.0000 O   0  0
   12.6751  -13.7439    0.0000 O   0  0
   11.3683  -15.1964    0.0000 O   0  0
   12.6567  -20.7916    0.0000 P   0  0
   14.0000  -20.7673    0.0000 O   0  0
   12.6689  -22.2719    0.0000 O   0  0
   11.3623  -20.7733    0.0000 O   0  0
   15.1122  -20.1230    0.0000 C   0  0
   16.2306  -20.7673    0.0000 C   0  0
   17.3490  -20.1230    0.0000 C   0  0
   16.2306  -22.0619    0.0000 C   0  0
   16.2185  -19.4088    0.0000 C   0  0
   18.4674  -20.7673    0.0000 C   0  0
   17.3490  -18.9044    0.0000 O   0  0
   19.5858  -20.1230    0.0000 N   0  0
   18.4674  -22.0557    0.0000 O   0  0
   20.7041  -20.7673    0.0000 C   0  0
   21.8223  -20.1230    0.0000 C   0  0
   22.9407  -20.7673    0.0000 C   0  0
   24.0591  -20.1230    0.0000 N   0  0
   22.9407  -22.0557    0.0000 O   0  0
   25.1775  -20.7673    0.0000 C   0  0
   26.2959  -20.1230    0.0000 C   0  0
   27.4143  -20.7673    0.0000 S   0  0
   28.5265  -20.1230    0.0000 C   0  0
   29.6449  -20.7673    0.0000 C   0  0
   28.5325  -19.0384    0.0000 O   0  0
   30.7632  -20.1230    0.0000 C   0  0
   31.8814  -20.7673    0.0000 C   0  0
   32.9998  -20.1230    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00888

> <Synonyms>
Pentanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pentanoyl-CoA

> <Canonical_Smiles>
CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1126

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.6861  -17.8454    0.0000 C   0  0  1  0  0  0
   23.8776  -17.1477    0.0000 C   0  0  1  0  0  0
   21.5007  -17.1601    0.0000 C   0  0  1  0  0  0
   22.6985  -19.2160    0.0000 C   0  0
   23.8839  -15.7709    0.0000 C   0  0  1  0  0  0
   26.2607  -17.1601    0.0000 C   0  0
   20.3276  -17.8515    0.0000 C   0  0  2  0  0  0
   21.4883  -15.7895    0.0000 C   0  0
   21.5130  -19.8890    0.0000 C   0  0
   25.0754  -15.0857    0.0000 C   0  0  2  0  0  0
   22.6798  -15.0918    0.0000 C   0  0
   23.8551  -14.2933    0.0000 C   0  0
   26.2669  -15.7832    0.0000 C   0  0
   20.3276  -19.2097    0.0000 C   0  0  2  0  0  0
   19.1484  -17.1787    0.0000 C   0  0
   20.2701  -16.3863    0.0000 C   0  0
   25.0815  -13.7459    0.0000 C   0  0
   19.1484  -19.8951    0.0000 C   0  0
   17.9816  -17.8515    0.0000 C   0  0
   26.2483  -13.0729    0.0000 C   0  0
   17.9816  -19.2097    0.0000 C   0  0
   26.2483  -11.7333    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  1
 14 18  1  6
 15 19  1  0
 17 20  1  0
 18 21  1  0
 20 22  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 19 21  1  0
M  END
> <Source_Id>
C00891

> <Synonyms>
Pregnan-21-al

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregnan-21-al

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O

> <MMDid>
1127

> <Molecular_Formula>
C21H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.260965

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.6861  -17.8454    0.0000 C   0  0  1  0  0  0
   23.8776  -17.1477    0.0000 C   0  0  1  0  0  0
   21.5007  -17.1601    0.0000 C   0  0  1  0  0  0
   22.6985  -19.2160    0.0000 C   0  0
   23.8839  -15.7709    0.0000 C   0  0  1  0  0  0
   26.2607  -17.1601    0.0000 C   0  0
   20.3276  -17.8515    0.0000 C   0  0  2  0  0  0
   21.4883  -15.7895    0.0000 C   0  0
   21.5130  -19.8890    0.0000 C   0  0
   25.0754  -15.0857    0.0000 C   0  0  2  0  0  0
   22.6798  -15.0918    0.0000 C   0  0
   23.8551  -14.3633    0.0000 C   0  0
   26.2669  -15.7832    0.0000 C   0  0
   20.3276  -19.2097    0.0000 C   0  0  2  0  0  0
   19.1484  -17.1787    0.0000 C   0  0
   20.2701  -16.4563    0.0000 C   0  0
   25.0815  -13.7459    0.0000 C   0  0
   19.1484  -19.8951    0.0000 C   0  0
   17.9816  -17.8515    0.0000 C   0  0
   26.2483  -13.0729    0.0000 C   0  0
   17.9816  -19.2097    0.0000 C   0  0
   26.2483  -11.7333    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  1
 14 18  1  6
 15 19  1  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 19 21  1  0
M  END
> <Source_Id>
C00892

> <Synonyms>
Pregnan-21-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregnan-21-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO

> <MMDid>
1128

> <Molecular_Formula>
C21H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.276615

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
    0.9034    2.1207    0.0000 N   0  0
    0.0345    1.5310    0.0000 C   0  0  2  0  0  0
    2.2172    2.1207    0.0000 C   0  0
    0.9034    2.8793    0.0000 C   0  0
   -0.5862    1.9793    0.0000 O   0  0
   -0.1931    0.8276    0.0000 C   0  0  1  0  0  0
    2.2172    2.8793    0.0000 C   0  0
    2.8655    1.7379    0.0000 N   0  0
    1.5621    3.2621    0.0000 N   0  0
   -1.1966    1.5414    0.0000 C   0  0  1  0  0  0
   -0.9586    0.8276    0.0000 C   0  0  1  0  0  0
    0.2483    0.2207    0.0000 O   0  0
    2.8655    3.2552    0.0000 C   0  0
    3.5241    2.1207    0.0000 C   0  0
   -1.9000    1.7621    0.0000 C   0  0
   -1.4000    0.2172    0.0000 O   0  0
    3.5241    2.8793    0.0000 N   0  0
    2.8655    4.0069    0.0000 N   0  0
   -2.9241    1.2793    0.0000 O   0  0
   -2.1414    0.2931    0.0000 P   0  0
   -4.1207    1.2655    0.0000 P   0  0
   -2.0828    1.0069    0.0000 O   0  0
   -2.8759    0.2759    0.0000 O   0  0
   -2.1483   -0.4586    0.0000 O   0  0
   -4.1276   -0.3690    0.0000 O   0  0
   -4.1172    2.1241    0.0000 O   0  0
   -4.8759    1.2793    0.0000 O   0  0
   -4.1276   -1.8517    0.0000 P   0  0
   -3.3448   -1.8379    0.0000 O   0  0
   -4.1207   -2.5897    0.0000 O   0  0
   -4.8793   -1.8379    0.0000 O   0  0
   -2.7000   -1.4621    0.0000 C   0  0
   -2.0483   -1.8379    0.0000 C   0  0
   -1.4000   -1.4621    0.0000 C   0  0
   -2.0483   -2.5862    0.0000 C   0  0
   -2.0586   -1.0069    0.0000 C   0  0
   -0.7517   -1.8379    0.0000 C   0  0
   -1.4000   -0.7138    0.0000 O   0  0
   -0.1000   -1.4621    0.0000 N   0  0
   -0.7517   -2.5862    0.0000 O   0  0
    0.5483   -1.8379    0.0000 C   0  0
    1.1966   -1.4621    0.0000 C   0  0
    1.8483   -1.8379    0.0000 C   0  0
    2.4966   -1.4621    0.0000 N   0  0
    1.8483   -2.5862    0.0000 O   0  0
    3.1483   -1.8379    0.0000 C   0  0
    3.7966   -1.4621    0.0000 C   0  0
    4.4448   -1.8379    0.0000 S   0  0
    5.0931   -1.4621    0.0000 C   0  0
    5.7414   -1.8379    0.0000 C   0  0
    5.0966   -0.7103    0.0000 O   0  0
    6.3931   -1.4621    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C00894
HMDB02307

> <Synonyms>
Propenoyl-CoA
 Acryloyl-CoA
 Acrylyl-CoA
Acrylyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Propenoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C

> <MMDid>
1129

> <Molecular_Formula>
C24H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.12578

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   23.5182  -16.2186    0.0000 C   0  0  1  0  0  0
   21.7502  -15.5063    0.0000 N   0  0
   24.7118  -15.5687    0.0000 C   0  0
   23.4933  -17.6306    0.0000 C   0  0
   20.2942  -15.5063    0.0000 S   0  0
   25.8738  -16.2810    0.0000 C   0  0
   24.6430  -18.2866    0.0000 C   0  0
   22.2937  -18.2305    0.0000 O   0  0
   18.9321  -15.5000    0.0000 C   0  0
   20.2881  -16.9317    0.0000 O   0  0
   20.3006  -14.0744    0.0000 O   0  0
   27.0674  -15.6312    0.0000 C   0  0
   25.8363  -17.6368    0.0000 Cl  0  0
   18.2511  -14.3066    0.0000 C   0  0
   18.2511  -16.6747    0.0000 C   0  0
   28.2232  -16.3373    0.0000 C   0  0
   16.8828  -14.2940    0.0000 C   0  0
   16.8764  -16.6809    0.0000 C   0  0
   29.4166  -15.6875    0.0000 N   0  0
   16.1954  -15.4875    0.0000 C   0  0
   14.8333  -15.4875    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  2  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 18 20  2  0
M  END
> <Source_Id>
C00896

> <Synonyms>
Tos-Lys-CH2Cl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tos-Lys-CH2Cl

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl

> <MMDid>
1130

> <Molecular_Formula>
C14H21ClN2O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.09614171

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   27.4952  -17.6709    0.0000 C   0  0  1  0  0  0
   27.4952  -16.2679    0.0000 C   0  0  2  0  0  0
   26.2844  -18.3695    0.0000 O   0  0
   28.7120  -18.3638    0.0000 C   0  0  1  0  0  0
   28.7120  -15.5692    0.0000 O   0  0
   26.2844  -15.5633    0.0000 C   0  0
   25.0735  -19.0682    0.0000 C   0  0  1  0  0  0
   29.9231  -17.6709    0.0000 C   0  0  2  0  0  0
   28.7120  -19.7668    0.0000 O   0  0
   29.9231  -16.2679    0.0000 C   0  0  1  0  0  0
   25.0735  -16.2679    0.0000 O   0  0
   23.8684  -18.3638    0.0000 O   0  0
   25.0735  -20.4712    0.0000 C   0  0  1  0  0  0
   31.1340  -18.3638    0.0000 O   0  0
   31.1340  -15.5692    0.0000 O   0  0
   22.6516  -19.0682    0.0000 C   0  0  1  0  0  0
   23.8684  -21.1641    0.0000 C   0  0  2  0  0  0
   26.2844  -21.1641    0.0000 O   0  0
   22.6516  -20.4712    0.0000 C   0  0  2  0  0  0
   21.4348  -18.3638    0.0000 C   0  0
   23.8684  -22.5671    0.0000 O   0  0
   21.4348  -21.1641    0.0000 O   0  0
   20.2239  -19.0682    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C00897
C01911

> <Synonyms>
alpha-Maltose
 alpha-Malt sugar
Disaccharide

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha-Maltose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1131

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   18.4574  -15.1324    0.0000 C   0  0
   17.2269  -14.4301    0.0000 C   0  0
   18.4574  -16.5497    0.0000 C   0  0
   19.6686  -14.4301    0.0000 C   0  0
   16.0157  -15.1324    0.0000 C   0  0
   16.5522  -13.2955    0.0000 C   0  0
   17.9863  -13.2191    0.0000 C   0  0
   17.2269  -17.2649    0.0000 C   0  0
   19.6686  -17.2454    0.0000 C   0  0
   20.8861  -15.1259    0.0000 C   0  0
   16.0157  -16.5497    0.0000 C   0  0
   22.0973  -14.4238    0.0000 C   0  0
   23.3085  -15.1195    0.0000 C   0  0
   22.0910  -13.2294    0.0000 C   0  0
   24.5195  -14.4172    0.0000 C   0  0
   25.7373  -15.1132    0.0000 C   0  0
   25.7436  -16.5175    0.0000 C   0  0
   26.9548  -17.2133    0.0000 C   0  0
   24.5326  -17.2196    0.0000 C   0  0
   26.9613  -18.6113    0.0000 C   0  0
   28.1789  -19.3134    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
  8 11  1  0
M  END
> <Source_Id>
C00899
HMDB06216
LMPR01090005

> <Synonyms>
11-cis-Retinol
11-cis-Retinol
LMPR01090005

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11-cis-Retinol

> <Canonical_Smiles>
C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <MMDid>
1132

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   21.5733  -16.2085    0.0000 C   0  0
   22.6983  -15.3758    0.0000 C   0  0
   21.5733  -17.5942    0.0000 C   0  0
   20.3721  -15.5158    0.0000 C   0  0
   22.9144  -17.0031    0.0000 O   0  0
   22.6983  -13.9965    0.0000 C   0  0
   23.8932  -16.0685    0.0000 O   0  0
   20.3721  -18.2806    0.0000 O   0  0
   22.8383  -18.3506    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
M  END
> <Source_Id>
C00900
HMDB06833
2-ACETO-LACTATE

> <Synonyms>
2-Acetolactate
2-Acetolactate
2-acetolactate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Acetolactate

> <Canonical_Smiles>
CC(=O)C(C)(O)C(=O)O

> <MMDid>
1133

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   23.3517  -16.5492    0.0000 C   0  0
   24.5629  -15.8535    0.0000 C   0  0
   22.1342  -15.8535    0.0000 C   0  0
   23.3517  -18.0235    0.0000 O   0  0
   25.7738  -16.5492    0.0000 O   0  0
   24.5629  -14.5891    0.0000 O   0  0
   20.9231  -16.5492    0.0000 C   0  0
   19.7056  -15.8535    0.0000 C   0  0
   18.4944  -16.5492    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C00902
HMDB01864
2-OXOHEXANOATE
LMFA01060007

> <Synonyms>
2-Oxohexanoic acid
 2-Oxohexanoate
2-Ketohexanoic acid
2-oxohexanoate
LMFA01060007

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxohexanoic acid

> <Canonical_Smiles>
CCCCC(=O)C(=O)O

> <MMDid>
1134

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   19.4600  -19.6000    0.0000 C   0  0
   19.4600  -21.0000    0.0000 C   0  0
   20.6724  -21.7000    0.0000 C   0  0
   21.8849  -21.0000    0.0000 C   0  0
   21.8849  -19.6000    0.0000 C   0  0
   20.6724  -18.9000    0.0000 C   0  0
   18.2476  -18.9000    0.0000 C   0  0
   17.0521  -19.5904    0.0000 C   0  0
   15.8647  -18.9049    0.0000 C   0  0
   15.8645  -17.5002    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C00903
HMDB03441

> <Synonyms>
Cinnamaldehyde
Cinnamaldehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cinnamaldehyde

> <Canonical_Smiles>
O=C\C=C\c1ccccc1

> <MMDid>
1135

> <Molecular_Formula>
C9H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.057515

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
   22.7567  -15.9848    0.0000 N   0  0
   22.2307  -18.1946    0.0000 C   0  0  2  0  0  0
   20.5354  -15.9848    0.0000 C   0  0
   22.7626  -14.7046    0.0000 C   0  0
   21.1784  -17.4346    0.0000 O   0  0
   21.8448  -19.3870    0.0000 C   0  0  1  0  0  0
   20.5354  -14.7046    0.0000 C   0  0
   19.4247  -16.6338    0.0000 N   0  0
   21.6519  -14.0558    0.0000 N   0  0
   20.1496  -18.1770    0.0000 C   0  0  1  0  0  0
   20.5529  -19.3870    0.0000 C   0  0  1  0  0  0
   22.5931  -20.4101    0.0000 O   0  0
   19.4247  -14.0675    0.0000 C   0  0
   18.3257  -15.9848    0.0000 C   0  0
   18.9570  -17.8028    0.0000 C   0  0
   19.8982  -20.2931    0.0000 O   0  0
   18.3257  -14.7046    0.0000 N   0  0
   19.4189  -12.7990    0.0000 N   0  0
   17.2209  -18.6213    0.0000 O   0  0
   18.5479  -20.2872    0.0000 P   0  0
   15.1983  -18.6447    0.0000 P   0  0
   18.5773  -19.0773    0.0000 O   0  0
   17.3085  -20.3165    0.0000 O   0  0
   18.5420  -21.5617    0.0000 O   0  0
   15.1925  -21.3337    0.0000 O   0  0
   15.2042  -17.3587    0.0000 O   0  0
   13.9181  -18.6213    0.0000 O   0  0
   15.2042  -23.9233    0.0000 P   0  0
   16.5253  -23.8940    0.0000 O   0  0
   15.1808  -25.4256    0.0000 O   0  0
   13.9240  -23.9699    0.0000 O   0  0
   17.6184  -23.2627    0.0000 C   0  0
   18.7174  -23.8999    0.0000 C   0  0
   20.4944  -23.3620    0.0000 C   0  0
   18.7058  -25.0281    0.0000 C   0  0
   18.6591  -22.7483    0.0000 C   0  0
   21.5994  -23.9935    0.0000 C   0  0
   20.4944  -22.0936    0.0000 O   0  0
   22.6982  -23.3620    0.0000 N   0  0
   21.5994  -25.2678    0.0000 O   0  0
   23.7972  -23.9935    0.0000 C   0  0
   24.8963  -23.3620    0.0000 C   0  0
   25.9953  -23.9935    0.0000 C   0  0
   27.0941  -23.3620    0.0000 N   0  0
   25.9953  -25.2678    0.0000 O   0  0
   28.1932  -23.9935    0.0000 C   0  0
   29.2922  -23.3620    0.0000 C   0  0
   30.3912  -23.9993    0.0000 S   0  0
   31.4902  -23.3563    0.0000 C   0  0
   32.5891  -23.9876    0.0000 C   0  0
   31.4843  -22.0877    0.0000 O   0  0
   33.6881  -23.3446    0.0000 C   0  0
   33.6647  -21.9007    0.0000 C   0  0
   32.5248  -21.1992    0.0000 O   0  0
   34.7286  -21.1875    0.0000 O   0  0
   35.0404  -22.9823    0.0000 O   0  0
   34.3881  -24.5570    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 52 56  1  0
 52 57  1  0
M  END
> <Source_Id>
C00904

> <Synonyms>
Citramalyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Citramalyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(=O)O

> <MMDid>
1136

> <Molecular_Formula>
C26H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.141825

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
    0.6862    0.1793    0.0000 C   0  0  3  0  0  0
    0.4379   -0.5828    0.0000 C   0  0  2  0  0  0
    0.0034    0.6724    0.0000 O   0  0
    1.2655    0.7655    0.0000 C   0  0
    1.4379   -0.0966    0.0000 O   0  0
   -0.3931   -0.5828    0.0000 C   0  0  1  0  0  0
    0.9207   -1.2552    0.0000 O   0  0
   -0.6586    0.1966    0.0000 C   0  0  1  0  0  0
    2.0172    0.4207    0.0000 O   0  0
   -0.8759   -1.2586    0.0000 O   0  0
   -1.4448    0.4379    0.0000 C   0  0
   -1.9414   -0.2207    0.0000 O   0  0
   -1.4552    1.3276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  6
  8 11  1  1
 11 12  1  0
 11 13  2  0
  6  8  1  0
M  END
> <Source_Id>
C00905

> <Synonyms>
D-Fructuronate
 D-Fructuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fructuronate

> <Canonical_Smiles>
OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O

> <MMDid>
1137

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.1137  -15.4319    0.0000 C   0  0
   23.3362  -16.1231    0.0000 C   0  0
   20.9103  -16.1231    0.0000 N   0  0
   22.1137  -14.0365    0.0000 O   0  0
   23.3362  -17.5313    0.0000 C   0  0
   24.5396  -15.4254    0.0000 C   0  0
   20.9103  -17.5313    0.0000 C   0  0
   22.1137  -18.2419    0.0000 N   0  0
   19.7004  -18.2226    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  2  0
  7  8  1  0
M  END
> <Source_Id>
C00906
HMDB00079

> <Synonyms>
5,6-Dihydrothymine
 Dihydrothymine
 5,6-Dihydro-5-methyluracil
Dihydrothymine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5,6-Dihydrothymine

> <Canonical_Smiles>
CC1CNC(=O)NC1=O

> <MMDid>
1138

> <Molecular_Formula>
C5H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.058578

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   26.4242  -17.6880    0.0000 C   0  0  1  0  0  0
   26.4242  -16.2895    0.0000 C   0  0  1  0  0  0
   27.6129  -15.5903    0.0000 C   0  0
   28.8715  -16.2895    0.0000 O   0  0
   28.8715  -17.6880    0.0000 C   0  0  1  0  0  0
   27.6129  -18.3873    0.0000 C   0  0  2  0  0  0
   30.0603  -18.3873    0.0000 O   0  0
   31.2490  -17.6880    0.0000 C   0  0  2  0  0  0
   31.2490  -16.2895    0.0000 C   0  0  2  0  0  0
   32.5076  -15.5903    0.0000 C   0  0  1  0  0  0
   33.6964  -16.2895    0.0000 C   0  0  2  0  0  0
   33.6964  -17.6880    0.0000 C   0  0
   32.5076  -18.3873    0.0000 C   0  0  1  0  0  0
   32.5248  -14.1919    0.0000 O   0  0
   27.5957  -19.7857    0.0000 O   0  0
   25.2102  -15.5952    0.0000 C   0  0
   26.4242  -14.8911    0.0000 O   0  0
   25.2102  -18.3824    0.0000 N   0  0
   24.0231  -17.6903    0.0000 C   0  0
   30.0437  -15.5803    0.0000 O   0  0
   34.9104  -15.5952    0.0000 N   0  0
   32.5248  -19.7857    0.0000 N   0  0
   33.7314  -13.5149    0.0000 C   0  0  1  0  0  0
   34.9492  -14.2385    0.0000 O   0  0
   36.2389  -13.5546    0.0000 C   0  0  1  0  0  0
   36.2567  -12.1562    0.0000 C   0  0
   34.9688  -11.4326    0.0000 C   0  0
   33.7490  -12.1166    0.0000 C   0  0  1  0  0  0
   32.5500  -11.4040    0.0000 N   0  0
   37.4347  -14.2442    0.0000 C   0  0
   38.6137  -13.5626    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 10 14  1  6
  6 15  1  6
  2 16  1  6
  2 17  1  1
  1 18  1  1
 18 19  1  0
  9 20  1  1
 11 21  1  1
 13 22  1  1
 23 14  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 28 29  1  6
 25 30  1  1
 30 31  1  0
M  END
> <Source_Id>
C00908
DB04729

> <Synonyms>
Gentamicin C1a
GENTAMICIN C1A

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Gentamicin C1a

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O

> <MMDid>
1139

> <Molecular_Formula>
C19H39N5O7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.28495

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
    1.2966    0.7828    0.0000 C   0  0  1  0  0  0
    0.6690    0.4207    0.0000 C   0  0  1  0  0  0
    0.4517    1.6138    0.0000 O   0  0
    1.9345    0.4172    0.0000 C   0  0
    0.0345    0.7828    0.0000 C   0  0
    2.5621    0.7793    0.0000 C   0  0
   -0.5966    0.4207    0.0000 C   0  0
    3.1966    0.4172    0.0000 C   0  0
   -1.2310    0.7828    0.0000 C   0  0
    3.8276    0.7793    0.0000 C   0  0
   -1.8655    0.4241    0.0000 C   0  0
    4.4655    0.4138    0.0000 O   0  0
    3.8310    1.5276    0.0000 O   0  0
   -2.4966    0.7862    0.0000 C   0  0
   -3.2241    0.7828    0.0000 C   0  0
   -3.8517   -0.4448    0.0000 C   0  0
   -3.2690   -1.6931    0.0000 C   0  0
   -2.5379   -1.6897    0.0000 C   0  0
   -1.9138   -1.3241    0.0000 C   0  0
   -1.2724   -1.6862    0.0000 C   0  0
   -0.6483   -1.3138    0.0000 C   0  0
   -0.0069   -1.6793    0.0000 C   0  0
    0.6414   -1.2966    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2  3  1  1
M  END
> <Source_Id>
C00909
HMDB01337
LMFA03020023

> <Synonyms>
Leukotriene A4
 LTA4
 (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid
 (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate
 (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate
 (5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoate
Leukotriene A4
LMFA03020023

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene A4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(=O)O

> <MMDid>
1140

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.2552    0.4069    0.0000 C   0  0
    0.2552   -0.4069    0.0000 C   0  0
   -0.4483    0.8241    0.0000 C   0  0
    1.0448    0.6655    0.0000 N   0  0
   -0.4483   -0.8276    0.0000 N   0  0
    1.0448   -0.6655    0.0000 N   0  0
   -1.1655    0.4069    0.0000 N   0  0
   -0.4483    1.6517    0.0000 N   0  0
    1.5310    0.0034    0.0000 C   0  0
   -1.1655   -0.4069    0.0000 C   0  0
   -0.4483   -1.6552    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C00913
DB04104

> <Synonyms>
3-Methyladenine
3-Methyladenine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-Methyladenine

> <Canonical_Smiles>
Cn1cnc(N)c2ncnc12

> <MMDid>
1141

> <Molecular_Formula>
C6H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.070145

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -0.3724    0.0000    0.0000 C   0  0
    0.3724    0.0034    0.0000 C   0  0
   -0.7483   -0.6586    0.0000 C   0  0
   -0.7448    0.6552    0.0000 C   0  0
    0.7724    0.6793    0.0000 C   0  0
    0.7586   -0.6483    0.0000 C   0  0
   -1.5000   -0.6621    0.0000 C   0  0
   -1.5069    0.6483    0.0000 C   0  0
    1.5103    0.6690    0.0000 C   0  0
    1.5103   -0.6448    0.0000 C   0  0
   -1.8828   -0.0103    0.0000 N   0  3
    1.8862    0.0138    0.0000 N   0  3
   -2.6345   -0.0138    0.0000 C   0  0
    2.6345    0.0138    0.0000 C   0  0
   -3.0138    0.6345    0.0000 C   0  0
    3.0103   -0.6379    0.0000 C   0  0
   -2.6448    1.2862    0.0000 C   0  0
   -3.7586    0.6276    0.0000 C   0  0
    2.6345   -1.2897    0.0000 C   0  0
    3.7552   -0.6379    0.0000 C   0  0
   -3.0172    1.9345    0.0000 C   0  0
   -4.1414    1.2724    0.0000 C   0  0
    3.0035   -1.9414    0.0000 C   0  0
    4.1345   -1.2862    0.0000 C   0  0
   -3.7724    1.9276    0.0000 C   0  0
    3.7586   -1.9379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  2  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
  8 11  1  0
 10 12  1  0
 22 25  2  0
 24 26  2  0
M  CHG  2  11   1  12   1
M  END
> <Source_Id>
C00915

> <Synonyms>
Benzyl viologen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzyl viologen

> <Canonical_Smiles>
C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3

> <MMDid>
1142

> <Molecular_Formula>
C24H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
338.179396

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   24.5061  -16.8245    0.0000 N   0  0
   24.5061  -15.4511    0.0000 C   0  0  1  0  0  0
   25.6905  -17.5363    0.0000 C   0  0
   23.1328  -16.8245    0.0000 C   0  0
   23.1328  -15.4511    0.0000 C   0  0  1  0  0  0
   25.6905  -14.7646    0.0000 S   0  0
   26.8936  -16.8370    0.0000 C   0  0
   25.6779  -18.9095    0.0000 C   0  0
   22.1628  -17.7882    0.0000 O   0  0
   20.9972  -14.8778    0.0000 N   0  0
   26.8936  -15.4511    0.0000 C   0  0
   28.0780  -17.5175    0.0000 C   0  0
   24.4873  -19.5774    0.0000 O   0  0
   26.8622  -19.5963    0.0000 O   0  0
   19.8131  -14.1975    0.0000 C   0  0
   29.2686  -16.8307    0.0000 O   0  0
   18.6287  -14.8778    0.0000 C   0  0
   19.8131  -12.8242    0.0000 O   0  0
   30.4529  -17.5175    0.0000 C   0  0
   17.4381  -14.1975    0.0000 C   0  0
   31.6373  -16.8307    0.0000 C   0  0
   30.4593  -18.8843    0.0000 O   0  0
   16.2538  -14.8778    0.0000 C   0  0
   15.0694  -14.1975    0.0000 C   0  0  2  0  0  0
   13.8788  -14.8778    0.0000 C   0  0
   15.0694  -12.8242    0.0000 N   0  0
   12.6945  -14.1913    0.0000 O   0  0
   13.8851  -16.2513    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
  4  5  1  0
  7 11  1  0
M  END
> <Source_Id>
C00916

> <Synonyms>
Cephalosporin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephalosporin C

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C2=O)C(=O)O

> <MMDid>
1143

> <Molecular_Formula>
C16H21N3O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.104938

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   18.6213  -15.5458    0.0000 C   0  0
   18.6213  -16.9451    0.0000 C   0  0
   17.4144  -14.8334    0.0000 C   0  0
   19.8472  -14.8334    0.0000 C   0  0
   19.8281  -17.6448    0.0000 C   0  0
   17.4081  -17.6385    0.0000 O   0  0
   17.4144  -13.4211    0.0000 C   0  0
   19.8472  -13.4211    0.0000 C   0  0
   21.0349  -16.9516    0.0000 N   0  0
   19.8216  -19.0441    0.0000 C   0  0
   18.6213  -12.7278    0.0000 C   0  0
   22.2415  -17.6513    0.0000 C   0  0
   18.6084  -19.7373    0.0000 O   0  0
   18.6213  -11.3285    0.0000 N   0  3
   23.4548  -16.9579    0.0000 C   0  0
   22.2415  -19.0506    0.0000 O   0  0
   17.4144  -10.6288    0.0000 O   0  0
   19.8216  -10.6160    0.0000 O   0  5
   24.6615  -17.6577    0.0000 Cl  0  0
   23.4612  -15.5586    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
  8 11  1  0
M  CHG  2  14   1  18  -1
M  END
> <Source_Id>
C00918
CHLORAMPHENICOL
DB00446

> <Synonyms>
Chloramphenicol
chloramphenicol
Chloramphenicol

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Chloramphenicol

> <Canonical_Smiles>
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
1144

> <Molecular_Formula>
C11H12Cl2N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.01232842

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   22.9407  -16.8746    0.0000 C   0  0
   24.2912  -16.8746    0.0000 N   0  3
   22.2655  -15.7045    0.0000 C   0  0
   25.2524  -18.4003    0.0000 C   0  0
   25.1824  -15.3545    0.0000 C   0  0
   26.0432  -16.8978    0.0000 C   0  0
   20.9093  -15.7045    0.0000 O   0  0
   19.5529  -15.7103    0.0000 S   0  0
   19.5413  -14.2841    0.0000 O   0  0
   18.2084  -15.7045    0.0000 O   0  0
   19.5529  -17.0607    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
M  CHG  2   2   1  11  -1
M  END
> <Source_Id>
C00919
CPD-543

> <Synonyms>
Choline sulfate
choline sulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Choline sulfate

> <Canonical_Smiles>
C[N+](C)(C)CCOS(=O)(=O)[O-]

> <MMDid>
1145

> <Molecular_Formula>
C5H13NO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.05653

$$$$

  SciTegic01210910582D

 68 70  0  0  1  0            999 V2000
   23.8737  -28.9990    0.0000 C   0  0
   24.9861  -29.6499    0.0000 C   0  0  2  0  0  0
   23.8908  -27.8456    0.0000 O   0  0
   26.1004  -29.0163    0.0000 C   0  0
   24.9756  -31.0042    0.0000 N   0  0
   27.2049  -29.6671    0.0000 C   0  0
   28.3273  -29.0336    0.0000 C   0  0
   29.4317  -29.6844    0.0000 N   0  0
   28.3362  -27.8802    0.0000 O   0  0
   30.8329  -29.0531    0.0000 C   0  0  2  0  0  0
   31.9372  -29.7039    0.0000 C   0  0
   30.7915  -27.5269    0.0000 C   0  0
   33.2706  -28.7718    0.0000 N   0  0
   31.9267  -31.0582    0.0000 O   0  0
   34.5221  -29.8128    0.0000 C   0  0
   35.6358  -29.2489    0.0000 C   0  0
   35.6452  -28.0341    0.0000 O   0  0
   36.7484  -29.9082    0.0000 O   0  0
   22.6495  -29.6891    0.0000 O   0  0
   23.2118  -16.8513    0.0000 N   0  0
   22.2600  -19.1562    0.0000 C   0  0  2  0  0  0
   20.9681  -16.8513    0.0000 C   0  0
   23.2118  -15.5502    0.0000 C   0  0
   21.2007  -18.3890    0.0000 O   0  0
   21.8679  -20.3573    0.0000 C   0  0  1  0  0  0
   20.9681  -15.5502    0.0000 C   0  0
   19.8422  -17.5102    0.0000 N   0  0
   22.0859  -14.8996    0.0000 N   0  0
   20.1498  -19.1313    0.0000 C   0  0  1  0  0  0
   20.5584  -20.3573    0.0000 C   0  0  1  0  0  0
   22.6268  -21.3998    0.0000 O   0  0
   19.8422  -14.9078    0.0000 C   0  0
   18.7245  -16.8513    0.0000 C   0  0
   18.9486  -18.7558    0.0000 C   0  0
   19.8995  -21.2831    0.0000 O   0  0
   18.7245  -15.5502    0.0000 N   0  0
   19.8337  -13.8324    0.0000 N   0  0
   17.1190  -19.7988    0.0000 O   0  0
   18.5316  -21.2748    0.0000 P   0  0
   15.0673  -19.8240    0.0000 P   0  0
   18.5620  -19.9791    0.0000 O   0  0
   17.2805  -21.3082    0.0000 O   0  0
   18.5231  -22.5676    0.0000 O   0  0
   15.0673  -22.5431    0.0000 O   0  0
   15.0841  -18.3137    0.0000 O   0  0
   13.7828  -19.7988    0.0000 O   0  0
   15.0756  -25.1622    0.0000 P   0  0
   16.4185  -25.1370    0.0000 O   0  0
   15.0589  -26.6801    0.0000 O   0  0
   13.7828  -25.1370    0.0000 O   0  0
   17.5278  -24.4948    0.0000 C   0  0
   18.6371  -25.1370    0.0000 C   0  0
   19.7466  -24.4948    0.0000 C   0  0
   18.6204  -26.3493    0.0000 C   0  0
   18.6121  -23.8807    0.0000 C   0  0
   20.8640  -25.1370    0.0000 C   0  0
   19.7466  -23.2801    0.0000 O   0  0
   21.9733  -24.4948    0.0000 N   0  0
   20.8640  -26.4913    0.0000 O   0  0
   23.0911  -25.1370    0.0000 C   0  0
   24.2004  -24.4948    0.0000 C   0  0
   25.3180  -25.1370    0.0000 C   0  0
   26.4273  -24.4948    0.0000 N   0  0
   25.3180  -26.4913    0.0000 O   0  0
   27.5366  -25.1370    0.0000 C   0  0
   28.6543  -24.4948    0.0000 C   0  0
   29.7635  -25.1370    0.0000 S   0  0
   29.7635  -26.5370    0.0000 S   0  0
  2  1  1  0
  1  3  2  0
  2  4  1  0
  2  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  1 19  1  0
 21 20  1  1
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  6
 26 32  1  0
 27 33  2  0
 29 34  1  1
 30 35  1  6
 32 36  2  0
 32 37  1  0
 34 38  1  0
 35 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  2  0
 40 44  1  0
 40 45  1  0
 40 46  2  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 56 58  1  0
 56 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 26 28  1  0
 29 30  1  0
 33 36  1  0
 67 68  1  0
 12 68  1  0
M  END
> <Source_Id>
C00920

> <Synonyms>
CoA-glutathione
 Coenzyme A-glutathione mixed disulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CoA-glutathione

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
1146

> <Molecular_Formula>
C31H51N10O22P3S2

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
10

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.183373

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   21.8288  -26.2793    0.0000 C   0  0
   21.8288  -27.6787    0.0000 C   0  0
   23.0437  -25.5668    0.0000 N   0  0
   20.6137  -25.5858    0.0000 C   0  0
   23.0500  -28.3783    0.0000 N   0  0
   20.6137  -28.3848    0.0000 N   0  0
   24.2651  -26.2665    0.0000 C   0  0
   19.4180  -26.2793    0.0000 N   0  0
   20.6137  -24.3386    0.0000 O   0  0
   24.2779  -27.6787    0.0000 C   0  0
   19.4180  -27.6787    0.0000 C   0  0
   25.4609  -25.5731    0.0000 C   0  0
   18.2155  -28.3593    0.0000 N   0  0
   26.6633  -26.2538    0.0000 N   0  0
   28.2526  -26.2473    0.0000 C   0  0
   28.9461  -25.0325    0.0000 C   0  0
   28.9650  -27.4497    0.0000 C   0  0
   30.3519  -25.0197    0.0000 C   0  0
   30.3455  -27.4432    0.0000 C   0  0
   31.0389  -26.2284    0.0000 C   0  0
   32.4255  -26.2284    0.0000 C   0  0
   33.2520  -27.5700    0.0000 O   0  0
   33.1126  -25.1719    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  7 10  1  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C00921
HMDB01412

> <Synonyms>
Dihydropteroate
 7,8-Dihydropteroate
7,8-Dihydropteroic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dihydropteroate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)O)CN2)C(=O)N1

> <MMDid>
1147

> <Molecular_Formula>
C14H14N6O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.112739

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   17.6652   -7.9841    0.0000 C   0  0
   16.6914   -7.9875    0.0000 C   0  0
   18.0728   -8.6855    0.0000 C   0  0
   16.2906   -8.6924    0.0000 C   0  0
   17.6686   -9.3828    0.0000 O   0  0
   18.8846   -8.6786    0.0000 O   0  0
   15.4754   -8.6924    0.0000 O   0  0
   16.6983   -9.3897    0.0000 O   0  0
   16.2838   -7.2875    0.0000 C   0  0
   18.0669   -7.2849    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  2  9  1  0
  1  2  2  0
  1 10  1  0
M  END
> <Source_Id>
C00922

> <Synonyms>
2,3-Dimethylmaleate
 Dimethylmaleic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dimethylmaleate

> <Canonical_Smiles>
C\C(=C(/C)\C(=O)O)\C(=O)O

> <MMDid>
1148

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   28.5003  -19.1200    0.0000 C   0  0  2  0  0  0
   28.5017  -20.5144    0.0000 C   0  0
   29.8218  -20.5056    0.0000 N   0  0
   29.8832  -19.1151    0.0000 C   0  0
   27.5206  -21.5081    0.0000 O   0  0
   27.7982  -17.9042    0.0000 N   0  0
   26.5925  -18.6156    0.0000 C   0  0
   25.3759  -17.9133    0.0000 C   0  0
   24.1595  -18.6156    0.0000 C   0  0
   26.5992  -20.0202    0.0000 O   0  0
   25.3759  -16.5090    0.0000 N   0  0
   31.0542  -21.2187    0.0000 C   0  0
   32.2673  -20.5184    0.0000 C   0  0
   33.4802  -21.2187    0.0000 C   0  0
   31.0536  -22.6191    0.0000 C   0  0
   29.8240  -23.3284    0.0000 O   0  0
   32.2500  -23.3107    0.0000 O   0  0
   34.6931  -20.5184    0.0000 C   0  0
   34.6931  -19.1178    0.0000 C   0  0
   33.4802  -18.4174    0.0000 C   0  0
   32.2673  -19.1178    0.0000 C   0  0
   35.8913  -18.4259    0.0000 O   0  0
   22.9465  -17.9153    0.0000 C   0  0
   21.7335  -18.6156    0.0000 C   0  0
   21.7335  -20.0162    0.0000 C   0  0
   22.9465  -20.7166    0.0000 C   0  0
   24.1595  -20.0162    0.0000 C   0  0
   20.5049  -20.7285    0.0000 O   0  0
   19.2919  -20.0282    0.0000 C   0  0
   18.0789  -20.7285    0.0000 C   0  0
   16.8660  -20.0282    0.0000 C   0  0  2  0  0  0
   15.6530  -20.7285    0.0000 C   0  0
   16.8660  -18.6276    0.0000 N   0  0
   14.4193  -20.0159    0.0000 O   0  0
   15.6529  -22.1288    0.0000 O   0  0
   26.6088  -15.7968    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  2  5  2  0
  1  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  8 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 21  2  0
 19 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 32 34  1  0
 32 35  2  0
 11 36  1  0
M  END
> <Source_Id>
C00927

> <Synonyms>
Isonocardicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isonocardicin A

> <Canonical_Smiles>
N[C@H](CCOc1ccc(cc1)\C(=N\O)\C(=O)N[C@H]2CN(C(C(=O)O)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
1149

> <Molecular_Formula>
C23H24N4O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.154331

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.7253  -15.8223    0.0000 C   0  0
   21.5147  -16.5177    0.0000 C   0  0
   23.9426  -16.5177    0.0000 O   0  0
   20.2974  -15.8223    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C00928
2-MERCAPTOETHANOL
DB03131
DB03345

> <Synonyms>
Mercaptoethanol
 2-Mercaptoethanol
 Thioglycol
2-mercaptoethanol
Beta-Mercaptoethanol
2-Sulfhydryl-Ethanol

> <Source>
KEGG_Compound
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mercaptoethanol

> <Canonical_Smiles>
OCCS

> <MMDid>
1150

> <Molecular_Formula>
C2H6OS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
78.013936

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   36.9743  -17.6149    0.0000 C   0  0
   36.9743  -19.0187    0.0000 C   0  0
   38.1900  -19.7206    0.0000 C   0  0
   39.4058  -19.0187    0.0000 C   0  0
   39.4058  -17.6149    0.0000 C   0  0
   38.1900  -16.9130    0.0000 C   0  0
   40.6402  -16.9020    0.0000 O   0  0
   40.6402  -15.4982    0.0000 C   0  0
   40.6402  -19.7316    0.0000 O   0  0
   38.1900  -21.1242    0.0000 O   0  0
   36.9574  -21.8359    0.0000 C   0  0
   35.7586  -16.9130    0.0000 C   0  0
   34.5598  -17.6053    0.0000 C   0  0
   33.3692  -16.9179    0.0000 C   0  0
   32.1748  -17.6078    0.0000 O   0  0
   33.3690  -15.5094    0.0000 O   0  0
   30.9820  -16.9192    0.0000 C   0  0
   29.7887  -17.6085    0.0000 C   0  0
   28.5954  -16.9195    0.0000 N   0  3
   27.4006  -17.6098    0.0000 C   0  0
   28.5954  -15.5195    0.0000 C   0  0
   28.9578  -18.2718    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  3 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C00933

> <Synonyms>
Sinapoylcholine
 Sinapine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapoylcholine

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)OCC[N+](C)(C)C)cc(OC)c1O

> <MMDid>
1151

> <Molecular_Formula>
C16H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
310.165998

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   31.8719  -28.1554    0.0000 C   0  0
   33.0820  -26.0744    0.0000 N   0  0
   30.7454  -27.3375    0.0000 O   0  0
   31.4629  -29.4393    0.0000 C   0  0  1  0  0  0
   31.8990  -25.3632    0.0000 C   0  0
   34.2840  -25.3632    0.0000 C   0  0
   29.6567  -28.1302    0.0000 C   0  0  1  0  0  0
   30.0974  -29.4393    0.0000 C   0  0  1  0  0  0
   32.2747  -30.5469    0.0000 O   0  0
   31.8990  -23.9788    0.0000 N   0  0
   30.8499  -25.9728    0.0000 O   0  0
   34.2840  -23.9788    0.0000 C   0  0
   28.3541  -27.7151    0.0000 C   0  0
   29.2980  -30.5469    0.0000 O   0  0
   33.0882  -23.2992    0.0000 C   0  0
   28.0583  -26.3747    0.0000 O   0  0
   33.0820  -22.2080    0.0000 O   0  0
   26.6864  -26.3747    0.0000 P   0  0
   25.3209  -26.3747    0.0000 O   0  0
   26.6227  -24.8622    0.0000 O   0  0
   26.6864  -27.7400    0.0000 O   0  0
   23.9490  -26.3747    0.0000 P   0  0
   22.5456  -26.3872    0.0000 O   0  0
   23.9490  -24.8622    0.0000 O   0  0
   23.9490  -27.7400    0.0000 O   0  0
   21.2115  -26.3682    0.0000 C   0  0  2  0  0  0
   20.5255  -27.5639    0.0000 C   0  0  1  0  0  0
   20.5319  -25.1663    0.0000 O   0  0
   19.1600  -27.5701    0.0000 C   0  0  2  0  0  0
   21.2115  -28.7471    0.0000 O   0  0
   19.1411  -25.1789    0.0000 C   0  0
   18.4553  -26.3808    0.0000 C   0  0  2  0  0  0
   18.4103  -28.8299    0.0000 O   0  0
   17.0896  -26.3872    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 32 34  1  1
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C00935

> <Synonyms>
UDP-L-arabinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-arabinose

> <Canonical_Smiles>
O[C@H]1CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O

> <MMDid>
1152

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5448    0.5276    0.0000 C   0  0  2  0  0  0
   -0.5448   -0.3000    0.0000 C   0  0  2  0  0  0
    0.1690    0.9448    0.0000 O   0  0
   -1.2586    0.9448    0.0000 C   0  0
    0.1690   -0.7172    0.0000 C   0  0  1  0  0  0
   -1.2586   -0.7172    0.0000 O   0  0
    0.8897    0.5276    0.0000 C   0  0  1  0  0  0
   -1.8897    0.4034    0.0000 O   0  0
    0.8897   -0.3000    0.0000 C   0  0  1  0  0  0
    0.1724   -1.5448    0.0000 O   0  0
    1.6069    0.9448    0.0000 O   0  0
    1.6069   -0.7172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  6
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C00936

> <Synonyms>
alpha-D-Mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Mannose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1153

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   23.1323  -15.2921    0.0000 C   0  0
   24.4132  -15.6986    0.0000 N   0  0
   23.1323  -13.9373    0.0000 C   0  0
   21.9560  -15.9758    0.0000 N   0  0
   23.5449  -18.1128    0.0000 C   0  0  2  0  0  0
   25.2016  -14.6209    0.0000 C   0  0
   24.4195  -13.5247    0.0000 N   0  0
   21.9560  -13.2659    0.0000 C   0  0
   20.7919  -15.2921    0.0000 C   0  0
   22.4549  -17.3307    0.0000 O   0  0
   23.1323  -19.3939    0.0000 C   0  0  1  0  0  0
   20.7919  -13.9373    0.0000 N   0  0
   21.9498  -11.9296    0.0000 N   0  0
   19.6342  -15.9572    0.0000 N   0  0
   21.3770  -18.1128    0.0000 C   0  0  1  0  0  0
   21.7835  -19.3939    0.0000 C   0  0  1  0  0  0
   23.9206  -20.4778    0.0000 O   0  0
   20.1084  -17.6941    0.0000 C   0  0
   20.9952  -20.4716    0.0000 O   0  0
   19.1045  -18.5871    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C00939

> <Synonyms>
2-Aminoadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminoadenosine

> <Canonical_Smiles>
Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

> <MMDid>
1154

> <Molecular_Formula>
C10H14N6O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.107654

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.0736  -17.2978    0.0000 C   0  0
   22.2242  -16.5008    0.0000 C   0  0
   21.1957  -18.6928    0.0000 C   0  0
   19.8072  -16.7064    0.0000 O   0  0
   22.1021  -15.1058    0.0000 C   0  0
   20.0451  -19.4965    0.0000 O   0  0
   22.4686  -19.4307    0.0000 O   0  0
   23.2464  -14.3021    0.0000 C   0  0
   24.5128  -15.0400    0.0000 N   0  0
   22.9906  -12.9836    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00940
HMDB01552

> <Synonyms>
2-Oxoglutaramate
 2-Oxoglutaramic acid
2-Keto-glutaramic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxoglutaramate

> <Canonical_Smiles>
NC(=O)CCC(=O)C(=O)O

> <MMDid>
1155

> <Molecular_Formula>
C5H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.037509

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    0.2069    0.2138    0.0000 C   0  0  1  0  0  0
    0.9931    0.4690    0.0000 N   0  0
   -0.0414   -0.5276    0.0000 C   0  0  1  0  0  0
   -0.4586    0.7103    0.0000 O   0  0
    1.6138   -0.0828    0.0000 C   0  0
    1.1655    1.2793    0.0000 C   0  0
   -0.8552   -0.5276    0.0000 C   0  0  1  0  0  0
    0.3448   -1.2000    0.0000 O   0  0
   -1.1103    0.2448    0.0000 C   0  0  1  0  0  0
    2.4035    0.1793    0.0000 N   0  0
    1.4483   -0.8897    0.0000 O   0  0
    1.9483    1.5414    0.0000 C   0  0
   -1.4414   -1.1103    0.0000 O   0  0
   -1.8966    0.5000    0.0000 C   0  0
    2.5724    0.9897    0.0000 C   0  0
   -2.3379   -0.8586    0.0000 P   0  0
   -2.5103   -0.0517    0.0000 O   0  0
    3.3586    1.2448    0.0000 N   0  0
   -2.3448   -1.6828    0.0000 O   0  0
   -3.0586   -0.4414    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  6
  9 14  1  1
 10 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
  7  9  1  0
 12 15  1  0
 16 17  1  0
M  END
> <Source_Id>
C00941

> <Synonyms>
3',5'-Cyclic CMP
 Cytidine 3',5'-cyclic monophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-Cyclic CMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O

> <MMDid>
1156

> <Molecular_Formula>
C9H12N3O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.041289

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    1.1931    0.2379    0.0000 C   0  0
    0.5655    0.6724    0.0000 N   0  0
    1.9207    0.7724    0.0000 C   0  0
    1.2724   -0.6000    0.0000 N   0  0
   -0.1966    0.4276    0.0000 C   0  0  1  0  0  0
    0.8448    1.4966    0.0000 C   0  0
    1.7000    1.4931    0.0000 N   0  0
    2.6621    0.4448    0.0000 C   0  0
    2.0552   -0.9483    0.0000 C   0  0
   -0.4483   -0.3103    0.0000 C   0  0  1  0  0  0
   -0.8655    0.9276    0.0000 O   0  0
    2.7552   -0.4310    0.0000 N   0  0
    3.3138    0.9310    0.0000 O   0  0
    2.1483   -1.8172    0.0000 N   0  0
   -1.2621   -0.3103    0.0000 C   0  0  1  0  0  0
   -0.0621   -0.9828    0.0000 O   0  0
   -1.5172    0.4621    0.0000 C   0  0  1  0  0  0
   -1.8483   -0.8931    0.0000 O   0  0
   -2.3034    0.7172    0.0000 C   0  0
   -2.7448   -0.6414    0.0000 P   0  0
   -2.9172    0.1655    0.0000 O   0  0
   -2.7517   -1.4655    0.0000 O   0  0
   -3.5172   -0.3517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  6
 11 17  1  0
 15 18  1  6
 17 19  1  1
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
  6  7  2  0
  9 12  1  0
 15 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C00942
HMDB01314

> <Synonyms>
3',5'-Cyclic GMP
 Guanosine 3',5'-cyclic monophosphate
 Guanosine 3',5'-cyclic phosphate
 Cyclic GMP
 cGMP
Cyclic GMP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3',5'-Cyclic GMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)C(=O)N1

> <MMDid>
1157

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.047437

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.6586    0.5828    0.0000 N   0  0
   -0.1000    0.3379    0.0000 C   0  0  1  0  0  0
    1.2897    0.1483    0.0000 C   0  0
    0.9414    1.4069    0.0000 C   0  0
   -0.3517   -0.4000    0.0000 C   0  0  1  0  0  0
   -0.7724    0.8414    0.0000 O   0  0
    2.0172    0.6828    0.0000 C   0  0
    1.3690   -0.6897    0.0000 N   0  0
    1.7966    1.4034    0.0000 N   0  0
   -1.1690   -0.4000    0.0000 C   0  0  1  0  0  0
    0.0345   -1.0724    0.0000 O   0  0
   -1.4207    0.3724    0.0000 C   0  0  1  0  0  0
    2.7552    0.3586    0.0000 C   0  0
    2.1483   -1.0379    0.0000 C   0  0
   -1.7517   -0.9793    0.0000 O   0  0
   -2.2069    0.6310    0.0000 C   0  0
    2.8517   -0.5172    0.0000 N   0  0
    3.4069    0.8448    0.0000 O   0  0
   -2.6483   -0.7276    0.0000 P   0  0
   -2.8207    0.0793    0.0000 O   0  0
   -2.6552   -1.5552    0.0000 O   0  0
   -3.3690   -0.3138    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 19 20  1  0
M  END
> <Source_Id>
C00943

> <Synonyms>
3',5'-Cyclic IMP
 Inosine 3',5'-cyclic monophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-Cyclic IMP

> <Canonical_Smiles>
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n3cnc4C(=O)NC=Nc34

> <MMDid>
1158

> <Molecular_Formula>
C10H11N4O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.036538

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   22.7778  -17.0108    0.0000 C   0  0  1  0  0  0
   24.0782  -17.4380    0.0000 C   0  0
   21.5779  -17.7144    0.0000 C   0  0
   22.7778  -15.6352    0.0000 C   0  0
   22.7339  -18.8148    0.0000 O   0  0
   24.9147  -18.9161    0.0000 O   0  0
   25.0896  -16.5210    0.0000 O   0  0
   20.3969  -17.0172    0.0000 C   0  0  2  0  0  0
   21.5717  -14.9566    0.0000 C   0  0
   20.3969  -15.6352    0.0000 C   0  0  1  0  0  0
   19.2096  -17.8293    0.0000 O   0  0
   21.5717  -13.8671    0.0000 O   0  0
   19.2096  -14.9504    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  2  0
 10 13  1  6
  9 10  1  0
M  END
> <Source_Id>
C00944

> <Synonyms>
3-Dehydroquinate
 5-Dehydroquinate
 3-Dehydroquinic acid
 5-Dehydroquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydroquinate

> <Canonical_Smiles>
O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O

> <MMDid>
1159

> <Molecular_Formula>
C7H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.04774

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    0.3621   -0.3448    0.0000 C   0  0  1  0  0  0
    0.8034    0.8000    0.0000 N   0  0
    0.2517   -1.0897    0.0000 C   0  0  1  0  0  0
   -0.2621    0.0759    0.0000 O   0  0
    0.0828    1.0138    0.0000 C   0  0
    1.2241    1.4172    0.0000 C   0  0
   -0.5931   -1.0897    0.0000 C   0  0  1  0  0  0
    0.6724   -1.9897    0.0000 O   0  0
   -0.8483   -0.3897    0.0000 C   0  0  1  0  0  0
    0.0690    1.7621    0.0000 C   0  0
   -0.5655    0.6207    0.0000 N   0  0
    0.7759    2.0035    0.0000 N   0  0
   -1.0621   -1.7793    0.0000 O   0  0
    1.4207   -1.9862    0.0000 P   0  0
   -1.5724   -0.1897    0.0000 C   0  0
   -0.5931    2.1310    0.0000 C   0  0
   -1.2483    1.0069    0.0000 C   0  0
    2.1724   -1.9862    0.0000 O   0  0
    1.4207   -1.2379    0.0000 O   0  0
    1.4207   -2.7379    0.0000 O   0  0
   -2.1069   -0.7103    0.0000 O   0  0
   -1.2414    1.7414    0.0000 N   0  0
   -0.5828    2.9621    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
M  END
> <Source_Id>
C00946

> <Synonyms>
Adenosine 2'-phosphate
 2'-Adenylic acid
 Adenosine-2'-monophosphate
 AMP 2'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine 2'-phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
1160

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   21.5581  -15.8531    0.0000 C   0  0  1  0  0  0
   22.6819  -16.5048    0.0000 C   0  0  2  0  0  0
   21.5581  -14.5498    0.0000 C   0  0
   20.1872  -16.5425    0.0000 O   0  0
   22.6819  -17.8022    0.0000 C   0  0
   24.1348  -15.6797    0.0000 O   0  0
   20.4280  -13.9042    0.0000 S   0  0
   23.8059  -18.4537    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C00950

> <Synonyms>
Dithioerythritol
 erythro-1,4-Dimercapto-2,3-butanediol
 DTE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dithioerythritol

> <Canonical_Smiles>
O[C@H](CS)[C@@H](O)CS

> <MMDid>
1161

> <Molecular_Formula>
C4H10O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.012222

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   24.1373  -17.4006    0.0000 C   0  0  1  0  0  0
   22.9560  -18.0790    0.0000 C   0  0  1  0  0  0
   24.1431  -16.0440    0.0000 C   0  0  2  0  0  0
   26.4821  -17.4298    0.0000 C   0  0
   21.7806  -17.3830    0.0000 C   0  0  1  0  0  0
   22.9560  -19.4414    0.0000 C   0  0
   22.9794  -15.3539    0.0000 C   0  0
   25.3301  -15.3773    0.0000 C   0  0  2  0  0  0
   24.1373  -14.6814    0.0000 C   0  0
   26.4998  -16.0731    0.0000 C   0  0
   20.5936  -18.0673    0.0000 C   0  0
   21.7923  -16.0263    0.0000 C   0  0
   21.7689  -20.1139    0.0000 C   0  0
   25.3244  -14.0090    0.0000 O   0  0
   20.5878  -19.4297    0.0000 C   0  0
   19.4124  -17.3830    0.0000 C   0  0
   19.4124  -20.1080    0.0000 C   0  0
   18.2370  -18.0673    0.0000 C   0  0
   18.2311  -19.4297    0.0000 C   0  0
   17.0440  -20.1080    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C00951
HMDB00151
LMST02010001
DB00783

> <Synonyms>
Estradiol-17beta
 beta-Estradiol
 Estradiol
Estradiol
LMST02010001
Estradiol

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Estradiol-17beta

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
1162

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   22.1152  -20.2461    0.0000 C   0  0
   22.1152  -18.9174    0.0000 C   0  0
   24.4162  -20.2461    0.0000 C   0  0
   20.9676  -20.9164    0.0000 C   0  0
   23.2687  -18.2469    0.0000 N   0  0
   20.9676  -18.2590    0.0000 C   0  0
   24.4162  -18.9174    0.0000 C   0  0
   25.3463  -21.1761    0.0000 C   0  0
   19.8261  -20.2461    0.0000 C   0  0
   19.8261  -18.9174    0.0000 C   0  0
   25.0022  -22.4446    0.0000 C   0  0
   23.7337  -22.7827    0.0000 O   0  0
   26.0078  -23.4381    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C00954
INDOLE_ACETATE_AUXIN

> <Synonyms>
Indole-3-acetate
 Indole-3-acetic acid
 (Indol-3-yl)acetate
 Indoleacetate
 Indoleacetic acid
indole-3-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indole-3-acetate

> <Canonical_Smiles>
OC(=O)Cc1c[nH]c2ccccc12

> <MMDid>
1163

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   20.9272  -17.6019    0.0000 C   0  0
   19.7164  -16.8999    0.0000 C   0  0  1  0  0  0
   22.1443  -16.8999    0.0000 C   0  0
   19.7164  -15.5025    0.0000 C   0  0
   18.5058  -17.6019    0.0000 N   0  0
   23.3551  -17.6019    0.0000 C   0  0
   20.9272  -14.8005    0.0000 O   0  0
   18.5058  -14.8005    0.0000 O   0  0
   24.5659  -16.8999    0.0000 C   0  0
   25.7767  -17.6085    0.0000 O   0  0
   24.5659  -15.6425    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C00956

> <Synonyms>
L-2-Aminoadipate
 L-alpha-Aminoadipate
 L-alpha-Aminoadipic acid
 L-2-Aminoadipic acid
 L-2-Aminohexanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-Aminoadipate

> <Canonical_Smiles>
N[C@@H](CCCC(=O)O)C(=O)O

> <MMDid>
1164

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.1563  -15.7976    0.0000 C   0  0
   23.3656  -16.4988    0.0000 C   0  0
   20.9471  -16.4988    0.0000 C   0  0
   22.1563  -14.4020    0.0000 O   0  0
   23.3656  -18.1809    0.0000 O   0  0
   24.5812  -15.7976    0.0000 O   0  0
   19.7315  -15.7976    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C00957
HMDB01368
3-MERCAPTO-PYRUVATE

> <Synonyms>
Mercaptopyruvate
 3-Mercaptopyruvate
3-Mercaptopyruvic acid
3-mercaptopyruvate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Mercaptopyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CS

> <MMDid>
1165

> <Molecular_Formula>
C3H4O3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.988116

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.2897    0.2966    0.0000 C   0  0
   -2.2897   -0.5241    0.0000 C   0  0
   -3.0862    0.5276    0.0000 C   0  0
   -1.6000    0.7241    0.0000 C   0  0
   -3.0690   -0.7897    0.0000 C   0  0
   -1.5690   -0.9241    0.0000 C   0  0
   -3.5517   -0.1345    0.0000 C   0  0
   -3.3517    1.3000    0.0000 O   0  0
   -0.8759    0.3241    0.0000 C   0  0
   -0.8586   -0.5069    0.0000 C   0  0
   -0.1655    0.7621    0.0000 C   0  0
   -0.1241   -0.9069    0.0000 C   0  0  2  0  0  0
    0.5655    0.3621    0.0000 C   0  0
    0.5897   -0.4724    0.0000 C   0  0
   -0.1034   -1.7172    0.0000 O   0  0
    1.2793    0.8103    0.0000 C   0  0
    1.3379   -0.8724    0.0000 C   0  0
    2.0241    0.4138    0.0000 C   0  0
    2.0517   -0.4034    0.0000 C   0  0
    2.7172    0.8414    0.0000 C   0  0
    2.7724   -0.8241    0.0000 C   0  0
    3.4345    0.4586    0.0000 O   0  0
    2.6897    1.6586    0.0000 O   0  0
    3.4655   -0.4000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  1  0
M  END
> <Source_Id>
C00959
HMDB02982
LMFA03010131

> <Synonyms>
Prostaglandin B1
Prostaglandin B1
LMFA03010131

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin B1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(=O)O)C(=O)CC1

> <MMDid>
1166

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   22.6760  -16.5922    0.0000 C   0  0
   21.5328  -17.2769    0.0000 C   0  0
   23.8437  -17.2463    0.0000 C   0  0
   22.7554  -15.3327    0.0000 O   0  0
   21.5450  -18.6035    0.0000 C   0  0
   19.2279  -17.3014    0.0000 C   0  0  1  0  0  0
   23.8682  -18.5913    0.0000 C   0  0
   25.0054  -16.5555    0.0000 C   0  0
   23.8132  -14.5501    0.0000 C   0  0
   20.4018  -19.2882    0.0000 O   0  0
   22.7127  -19.2639    0.0000 C   0  0
   19.2401  -18.6280    0.0000 C   0  0  1  0  0  0
   16.9352  -17.3197    0.0000 C   0  0
   25.0236  -19.2395    0.0000 O   0  0
   24.9993  -15.2103    0.0000 C   0  0
   26.1608  -17.2096    0.0000 O   0  0
   23.8192  -13.2051    0.0000 C   0  0
   18.0969  -19.3067    0.0000 O   0  0
   16.9474  -18.6524    0.0000 C   0  0
   26.1731  -18.5670    0.0000 C   0  0
   26.1670  -14.5011    0.0000 C   0  0
   24.9442  -12.4836    0.0000 C   0  0
   26.1486  -13.1379    0.0000 C   0  0
   27.3287  -15.1493    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 12 18  1  1
 13 19  2  0
 14 20  1  0
 15 21  1  0
 17 22  2  0
 21 23  2  0
 21 24  1  0
  7 11  2  0
  9 15  2  0
 10 12  1  0
 18 19  1  0
 22 23  1  0
M  END
> <Source_Id>
C00961
LMPK10000001

> <Synonyms>
Sterigmatocystin
LMPK10000001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sterigmatocystin

> <Canonical_Smiles>
COc1cc2O[C@H]3OC=C[C@H]3c2c4Oc5cccc(O)c5C(=O)c14

> <MMDid>
1167

> <Molecular_Formula>
C18H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   20.9196  -13.5286    0.0000 C   0  0  2  0  0  0
   20.9196  -14.9268    0.0000 C   0  0  1  0  0  0
   22.1255  -12.8238    0.0000 O   0  0
   19.7137  -12.8238    0.0000 C   0  0
   22.1255  -15.6317    0.0000 C   0  0  1  0  0  0
   19.7137  -15.6317    0.0000 O   0  0
   23.3431  -13.5286    0.0000 C   0  0  2  0  0  0
   18.6475  -13.7326    0.0000 O   0  0
   23.3431  -14.9268    0.0000 C   0  0  2  0  0  0
   22.1313  -17.0299    0.0000 O   0  0
   24.5548  -12.8238    0.0000 O   0  0
   24.5548  -15.6317    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00962
HMDB03449

> <Synonyms>
beta-D-Galactose
Beta-D-Galactose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Galactose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1168

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   21.5457  -17.2133    0.0000 C   0  0  1  0  0  0
   22.7694  -16.5021    0.0000 C   0  0
   20.3413  -16.5021    0.0000 C   0  0
   21.5457  -18.5399    0.0000 C   0  0
   22.7694  -15.0927    0.0000 C   0  0  1  0  0  0
   20.3413  -15.0927    0.0000 C   0  0
   20.3349  -19.2318    0.0000 C   0  0
   22.7502  -19.2383    0.0000 C   0  0
   21.5457  -14.3945    0.0000 C   0  0
   23.9739  -14.3945    0.0000 O   0  0
   21.5457  -13.2142    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  9 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C00964
HMDB03450
LMPR0102090005
C00964
M_carveol_c

> <Synonyms>
(-)-trans-Carveol
(-)-trans-Carveol
LMPR0102090005
(-)-trans-Carveol
(E)-carveol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(-)-trans-Carveol

> <Canonical_Smiles>
CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1

> <MMDid>
1169

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.6621    0.5345    0.0000 N   0  0
    1.2897    0.0966    0.0000 C   0  0
   -0.1000    0.2862    0.0000 C   0  0  1  0  0  0
    0.9448    1.3552    0.0000 C   0  0
    2.0172    0.6310    0.0000 C   0  0
    1.3690   -0.7414    0.0000 N   0  0
   -0.3517   -0.4517    0.0000 C   0  0
   -0.7690    0.7897    0.0000 O   0  0
    1.7966    1.3517    0.0000 N   0  0
    2.7586    0.3069    0.0000 C   0  0
    2.1517   -1.0862    0.0000 C   0  0
   -1.1655   -0.4517    0.0000 C   0  0  1  0  0  0
   -1.4207    0.3241    0.0000 C   0  0  1  0  0  0
    2.8517   -0.5690    0.0000 N   0  0
    3.4103    0.7931    0.0000 N   0  0
   -1.7517   -1.0310    0.0000 O   0  0
   -2.2034    0.5793    0.0000 C   0  0
   -2.6483   -0.7793    0.0000 P   0  0
   -2.8172    0.0276    0.0000 O   0  0
   -2.6552   -1.6035    0.0000 O   0  0
   -3.3690   -0.3655    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  6
 13 17  1  1
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
 18 19  1  0
M  END
> <Source_Id>
C00968

> <Synonyms>
3',5'-Cyclic dAMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-Cyclic dAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@@H]4OP(=O)(O)OC[C@H]4O3

> <MMDid>
1170

> <Molecular_Formula>
C10H12N5O5P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.057607

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.7143  -17.2210    0.0000 C   0  0
   21.4989  -16.5200    0.0000 C   0  0
   23.9233  -16.5200    0.0000 C   0  0
   20.2899  -17.2210    0.0000 O   0  0
   23.9170  -15.1182    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
M  END
> <Source_Id>
C00969
HMDB03453
HYDROXYPROPANAL

> <Synonyms>
3-Hydroxypropanal
3-Hydroxypropanal
3-hydroxypropionaldehyde

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxypropanal

> <Canonical_Smiles>
OCCC=O

> <MMDid>
1171

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   22.1174  -15.9534    0.0000 C   0  0
   23.2885  -16.6217    0.0000 C   0  0
   20.9587  -16.6217    0.0000 C   0  0
   22.1113  -14.6230    0.0000 C   0  0
   23.2885  -17.9705    0.0000 C   0  0
   24.4410  -15.9534    0.0000 C   0  0
   20.9587  -17.9705    0.0000 C   0  0
   19.8061  -15.9534    0.0000 O   0  0
   24.4349  -14.6538    0.0000 O   0  0
   21.2775  -13.8014    0.0000 O   0  0
   22.1174  -18.6509    0.0000 N   0  0
   19.8061  -18.6326    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  7 12  1  0
  6  9  1  0
  7 11  2  0
M  END
> <Source_Id>
C00971
HMDB03454

> <Synonyms>
4-Pyridoxolactone
4-Pyridoxolactone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Pyridoxolactone

> <Canonical_Smiles>
Cc1ncc2COC(=O)c2c1O

> <MMDid>
1172

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
    2.4035    0.6448    0.0000 C   0  0  2  0  0  0
    1.6621    0.7897    0.0000 C   0  0  2  0  0  0
    2.8966    1.2138    0.0000 C   0  0  1  0  0  0
    2.9586   -0.4207    0.0000 O   0  0
    1.4138    1.4897    0.0000 O   0  0
    1.1759    0.2241    0.0000 C   0  0
    2.6483    1.9241    0.0000 C   0  0  2  0  0  0
    3.6345    1.0690    0.0000 O   0  0
    1.8621   -1.4931    0.0000 C   0  0
    1.9069    2.0655    0.0000 C   0  0  1  0  0  0
    0.5448    0.5517    0.0000 O   0  0
    3.1345    2.4897    0.0000 O   0  0
    1.8621   -2.2448    0.0000 C   0  0  1  0  0  0
    1.2103   -1.1241    0.0000 O   0  0
    0.4828    3.0310    0.0000 O   0  0
    1.2103   -2.6276    0.0000 C   0  0  2  0  0  0
    2.5103   -2.6207    0.0000 O   0  0
    0.5621   -1.4931    0.0000 C   0  0  1  0  0  0
   -1.1345    2.8690    0.0000 C   0  0  2  0  0  0
    0.5621   -2.2448    0.0000 C   0  0  1  0  0  0
    1.2103   -3.3759    0.0000 O   0  0
   -0.0828   -1.1241    0.0000 C   0  0
   -0.7724    2.2034    0.0000 C   0  0  2  0  0  0
   -1.8862    2.8897    0.0000 C   0  0  1  0  0  0
   -0.3483   -2.6655    0.0000 O   0  0
   -0.0828   -0.3759    0.0000 O   0  0
   -1.1586    1.5655    0.0000 O   0  0
   -0.0241    2.1862    0.0000 C   0  0
   -2.2759    2.2379    0.0000 C   0  0  2  0  0  0
   -2.2414    3.5448    0.0000 O   0  0
   -1.7690   -1.8414    0.0000 C   0  0
   -1.9138    1.5759    0.0000 C   0  0  1  0  0  0
    0.3379    1.5310    0.0000 O   0  0
   -3.0172    2.2517    0.0000 O   0  0
   -2.5035   -1.8379    0.0000 C   0  0  1  0  0  0
   -1.3655   -1.2034    0.0000 O   0  0
   -2.3724    0.7897    0.0000 O   0  0
   -2.8759   -1.1379    0.0000 C   0  0  2  0  0  0
   -2.9724   -2.6103    0.0000 O   0  0
   -1.7103   -0.5379    0.0000 C   0  0  1  0  0  0
   -2.5276   -0.5517    0.0000 C   0  0  1  0  0  0
   -3.6207   -1.1035    0.0000 O   0  0
   -1.3103    0.0897    0.0000 C   0  0
   -0.5621    0.0586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 19 15  1  6
 16 20  1  0
 16 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 22 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 25 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  6
 35 38  1  0
 35 39  1  6
 36 40  1  0
 41 37  1  6
 38 42  1  1
 40 43  1  1
 43 44  1  0
  7 10  1  0
 18 20  1  0
 29 32  1  0
 38 41  1  0
 40 41  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   9  13  14  16  17  18  20  21  22  25  26
M  SBL   1  2   8  30
M  SDI   1  4   -1.1897   -2.6517   -1.1897   -1.8207
M  SDI   1  4    2.3517   -0.6517    2.3517   -1.4724
M  END
> <Source_Id>
C00973

> <Synonyms>
Cyclomaltodextrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclomaltodextrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]1[C@H](O)[C@H]2O

> <MMDid>
1173

> <Molecular_Formula>
C24H40O20

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.2113

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -1.0310   -0.6966    0.0000 C   0  0
   -1.0310    0.1207    0.0000 C   0  0
   -0.3103   -1.1069    0.0000 C   0  0
   -1.7483   -1.1069    0.0000 C   0  0
   -0.3103    0.5310    0.0000 O   0  0
   -1.7483    0.5310    0.0000 C   0  0
    0.4069   -0.6966    0.0000 C   0  0  1  0  0  0
   -0.3103   -1.9276    0.0000 O   0  0
   -2.4690   -0.6966    0.0000 C   0  0
   -1.7483   -1.9276    0.0000 O   0  0
    0.4069    0.1207    0.0000 C   0  0  1  0  0  0
   -2.4690    0.1207    0.0000 C   0  0
    1.1276   -1.1069    0.0000 O   0  0
    1.1276    0.5310    0.0000 C   0  0
   -3.1862    0.5310    0.0000 O   0  0
    1.1414    1.3724    0.0000 C   0  0
    1.8276    0.0966    0.0000 C   0  0
    1.8828    1.7586    0.0000 C   0  0
    2.5690    0.4966    0.0000 C   0  0
    2.5828    1.3241    0.0000 C   0  0
    3.2897    1.7241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
 11 14  1  6
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  1  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C00974

> <Synonyms>
Dihydrokaempferol
 Aromadendrin
 (+)-Dihydrokaempferol
 (+)-Aromadendrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrokaempferol

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3

> <MMDid>
1174

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.4179  -16.1700    0.0000 C   0  0
   22.8221  -16.1700    0.0000 C   0  0
   20.7224  -14.9592    0.0000 C   0  0
   20.6524  -17.4508    0.0000 O   0  0
   23.5239  -17.3808    0.0000 C   0  0
   23.5239  -15.0292    0.0000 O   0  0
   21.4245  -13.8183    0.0000 O   0  0
   19.3185  -14.9592    0.0000 O   0  0
   22.7455  -18.6617    0.0000 O   0  0
   24.9215  -17.3808    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C00975

> <Synonyms>
Dihydroxyfumarate
 Dihydroxyfumaric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroxyfumarate

> <Canonical_Smiles>
OC(=O)\C(=C(/O)\C(=O)O)\O

> <MMDid>
1175

> <Molecular_Formula>
C4H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.00079

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   30.1103  -14.5301    0.0000 N   0  0
   28.8027  -14.1173    0.0000 C   0  0
   29.7539  -17.2454    0.0000 C   0  0  2  0  0  0
   30.9111  -13.4353    0.0000 C   0  0
   28.8027  -12.7408    0.0000 C   0  0
   27.6078  -14.8117    0.0000 N   0  0
   28.6278  -16.4320    0.0000 O   0  0
   29.3410  -18.5216    0.0000 C   0  0  1  0  0  0
   30.1103  -12.3155    0.0000 N   0  0
   27.6078  -12.0590    0.0000 C   0  0
   26.4315  -14.1173    0.0000 C   0  0
   27.5330  -17.2203    0.0000 C   0  0  1  0  0  0
   27.9710  -18.5216    0.0000 C   0  0  1  0  0  0
   30.1482  -19.6165    0.0000 O   0  0
   26.4315  -12.7408    0.0000 N   0  0
   27.6078  -10.9113    0.0000 O   0  0
   25.2492  -14.7930    0.0000 N   0  0
   26.2379  -16.8074    0.0000 C   0  0
   27.1952  -19.6290    0.0000 O   0  0
   25.0556  -17.4769    0.0000 O   0  0
   23.6916  -17.4769    0.0000 P   0  0
   22.3341  -17.4769    0.0000 O   0  0
   23.6529  -18.9544    0.0000 O   0  0
   23.6279  -15.9792    0.0000 O   0  0
   20.9701  -17.4769    0.0000 P   0  0
   19.6126  -17.4831    0.0000 O   0  0
   21.0015  -18.9470    0.0000 O   0  0
   20.9764  -15.9792    0.0000 O   0  0
   18.4364  -18.1651    0.0000 C   0  0
   17.2415  -17.4894    0.0000 O   0  0
   18.4364  -19.5414    0.0000 C   0  0  2  0  0  0
   16.0653  -18.1651    0.0000 C   0  0  1  0  0  0
   17.2415  -20.2421    0.0000 C   0  0  2  0  0  0
   19.6188  -20.2234    0.0000 O   0  0
   16.0653  -19.5414    0.0000 C   0  0  2  0  0  0
   14.8890  -17.4894    0.0000 C   0  0
   17.2415  -21.5997    0.0000 O   0  0
   14.8829  -20.2170    0.0000 O   0  0
   14.8890  -16.1256    0.0000 O   0  0
   13.7128  -18.1712    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  1
 33 37  1  1
 35 38  1  6
 36 39  1  0
 36 40  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 35  1  0
M  END
> <Source_Id>
C00976

> <Synonyms>
GDP-D-mannuronate
 GDP-D-mannuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-D-mannuronate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C(=O)O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
1176

> <Molecular_Formula>
C16H23N5O17P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.056424

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
    1.1897    0.2172    0.0000 C   0  0
   -0.1862    0.2000    0.0000 C   0  0
    1.2000   -0.5724    0.0000 C   0  0
    1.8655    0.6172    0.0000 C   0  0
   -0.8690    0.6000    0.0000 C   0  0
   -0.1759   -0.5931    0.0000 C   0  0
    0.5138   -0.9793    0.0000 N   0  0
    1.8862   -0.9586    0.0000 C   0  0
    2.5517    0.2345    0.0000 C   0  0
   -1.5586    0.2000    0.0000 C   0  0  1  0  0  0
    2.5621   -0.5552    0.0000 C   0  0
   -2.2448    0.6000    0.0000 C   0  0
   -1.5586   -0.5931    0.0000 N   0  0
   -2.9310    0.2000    0.0000 N   0  0
   -2.2448    1.3897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C00977

> <Synonyms>
L-Tryptophanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Tryptophanamide

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N

> <MMDid>
1177

> <Molecular_Formula>
C11H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.105862

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   19.8128  -15.5281    0.0000 C   0  0
   19.8128  -16.8779    0.0000 C   0  0
   22.1504  -15.5281    0.0000 C   0  0
   18.6409  -14.8592    0.0000 C   0  0
   20.9786  -17.5528    0.0000 N   0  0
   18.6409  -17.5588    0.0000 C   0  0
   22.1504  -16.8779    0.0000 C   0  0
   23.2917  -14.8470    0.0000 C   0  0
   17.4874  -15.5281    0.0000 C   0  0
   17.4874  -16.8779    0.0000 C   0  0
   24.4573  -15.4973    0.0000 C   0  0
   16.3339  -14.8592    0.0000 O   0  0
   25.6748  -14.8101    0.0000 N   0  0
   26.8404  -15.4605    0.0000 C   0  0
   26.8589  -17.0780    0.0000 C   0  0
   27.9816  -14.7795    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C00978
HMDB01238
DB04275

> <Synonyms>
N-Acetylserotonin
 N-Acetyl-5-hydroxytryptamine
N-Acetylserotonin
N-Acetyl Serotonin

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
N-Acetylserotonin

> <Canonical_Smiles>
CC(=O)NCCc1c[nH]c2ccc(O)cc12

> <MMDid>
1178

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   20.9381  -15.1184    0.0000 C   0  0  1  0  0  0
   22.1545  -15.8200    0.0000 C   0  0
   20.9381  -13.7218    0.0000 C   0  0
   19.7280  -15.8200    0.0000 N   0  0
   22.1545  -17.2231    0.0000 O   0  0
   19.7280  -13.0202    0.0000 O   0  0
   22.1545  -13.0202    0.0000 O   0  0
   23.3646  -17.9182    0.0000 C   0  0
   23.3646  -19.5314    0.0000 C   0  0
   24.5747  -17.2231    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C00979
HMDB03011

> <Synonyms>
O-Acetyl-L-serine
 O3-Acetyl-L-serine
O-Acetylserine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
O-Acetyl-L-serine

> <Canonical_Smiles>
CC(=O)OC[C@H](N)C(=O)O

> <MMDid>
1179

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
   21.8397  -16.2050    0.0000 C   0  0
   20.6547  -15.5279    0.0000 N   0  0
   21.8221  -17.5650    0.0000 C   0  0
   23.0304  -15.5103    0.0000 N   0  0
   19.4755  -16.2225    0.0000 C   0  0
   20.6838  -14.1212    0.0000 C   0  0
   20.6664  -18.2598    0.0000 N   0  0
   23.0130  -18.2481    0.0000 C   0  0
   23.0246  -14.1386    0.0000 C   0  0
   19.4755  -17.5767    0.0000 C   0  0
   19.7323  -13.1346    0.0000 O   0  0
   24.1862  -17.5593    0.0000 C   0  0
   23.9526  -13.1871    0.0000 C   0  0
   18.2965  -18.2655    0.0000 C   0  0
   25.3712  -18.2422    0.0000 C   0  0
   24.1862  -16.1991    0.0000 C   0  0
   25.3478  -13.1871    0.0000 C   0  0
   18.2965  -19.6490    0.0000 C   0  0
   17.0999  -17.5767    0.0000 C   0  0
   26.5619  -17.5650    0.0000 C   0  0
   25.3595  -15.5103    0.0000 C   0  0
   26.0250  -14.3780    0.0000 C   0  0
   26.0483  -12.0198    0.0000 C   0  0
   17.0999  -20.3436    0.0000 C   0  0
   15.9149  -18.2655    0.0000 C   0  0
   26.5502  -16.1874    0.0000 C   0  0
   27.3909  -14.4014    0.0000 C   0  0
   27.4142  -12.0315    0.0000 C   0  0
   15.9149  -19.6490    0.0000 C   0  0
   28.0797  -13.2105    0.0000 C   0  0
   14.7299  -20.3262    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 27 30  1  0
 29 31  1  0
  6  9  1  0
  7 10  1  0
 21 26  2  0
 25 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C00982

> <Synonyms>
Renilla luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Renilla luciferin

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CN3C(=O)C(=NC3=C(Cc4ccccc4)N2)Cc5ccccc5

> <MMDid>
1180

> <Molecular_Formula>
C26H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.163377

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   20.9184  -13.5275    0.0000 C   0  0  2  0  0  0
   20.9184  -14.9275    0.0000 C   0  0  1  0  0  0
   22.1259  -12.8275    0.0000 O   0  0
   19.7050  -12.8275    0.0000 C   0  0
   22.1259  -15.6275    0.0000 C   0  0  1  0  0  0
   19.7050  -15.6275    0.0000 O   0  0
   23.3450  -13.5275    0.0000 C   0  0  1  0  0  0
   18.6434  -13.7376    0.0000 O   0  0
   23.3450  -14.9275    0.0000 C   0  0  2  0  0  0
   22.1259  -17.0332    0.0000 O   0  0
   24.5525  -12.8275    0.0000 O   0  0
   24.5525  -15.6275    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  6
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C00984
C01582
HMDB00143
C00984

> <Synonyms>
alpha-D-Galactose
Galactose
D-Galactose
alpha-D-Galactose

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
alpha-D-Galactose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1181

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   22.1200  -15.1162    0.0000 C   0  0
   22.1137  -13.8614    0.0000 C   0  0
   20.9108  -15.8072    0.0000 C   0  0
   23.3420  -15.8072    0.0000 C   0  0
   23.3229  -13.1702    0.0000 O   0  0
   20.9043  -13.1767    0.0000 O   0  0
   20.9108  -17.2148    0.0000 C   0  0
   23.3420  -17.2148    0.0000 C   0  0
   22.1200  -17.9314    0.0000 C   0  0
   22.1137  -19.5299    0.0000 Hg  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C00985
CPD-7388
DB03975

> <Synonyms>
p-Mercuribenzoate
 p-Mercuribanzoic acid
p-mercuribenzoate
Mercuribenzoic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
p-Mercuribenzoate

> <Canonical_Smiles>
OC(=O)c1ccc([Hg])cc1

> <MMDid>
1182

> <Molecular_Formula>
C7H5HgO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.99477

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   23.3419  -16.8995    0.0000 P   0  0
   21.9390  -16.8868    0.0000 O   0  0
   23.3227  -18.3404    0.0000 O   0  0
   23.2913  -15.3889    0.0000 O   0  0
   24.7900  -16.8553    0.0000 O   0  0
   20.7290  -16.1787    0.0000 C   0  0
   20.7355  -14.7823    0.0000 C   0  0
   21.9584  -14.0871    0.0000 O   0  0
   19.5256  -14.0744    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C00988
HMDB00816
CPD-67
DB02389
DB02726

> <Synonyms>
2-Phosphoglycolate
 Phosphoglycolic acid
Phosphoglycolic acid
2-phosphoglycolate
Phosphoglycolic Acid
2-Phosphoglycolic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
2-Phosphoglycolate

> <Canonical_Smiles>
OC(=O)COP(=O)(O)O

> <MMDid>
1183

> <Molecular_Formula>
C2H5O6P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.982377

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   21.4948  -16.5200    0.0000 C   0  0
   21.4948  -17.9169    0.0000 C   0  0
   22.7114  -15.8183    0.0000 C   0  0
   20.2846  -18.6184    0.0000 O   0  0
   22.7814  -18.6884    0.0000 O   0  0
   22.7114  -14.4216    0.0000 C   0  0
   23.9216  -13.7199    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C00989
HMDB00710
LMFA01050006

> <Synonyms>
4-Hydroxybutanoic acid
 4-Hydroxybutanoate
 4-Hydroxybutyric acid
4-Hydroxybutyric acid
LMFA01050006

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxybutanoic acid

> <Canonical_Smiles>
OCCCC(=O)O

> <MMDid>
1184

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.3800  -17.2593    0.0000 C   0  0
   22.1666  -16.5558    0.0000 C   0  0
   24.5868  -16.5558    0.0000 C   0  0
   20.9598  -17.2593    0.0000 C   0  0
   25.7938  -17.2593    0.0000 N   0  0
   24.5805  -15.2888    0.0000 O   0  0
   19.7529  -16.5558    0.0000 C   0  0
   18.5396  -17.2593    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C00990

> <Synonyms>
5-Aminopentanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Aminopentanamide

> <Canonical_Smiles>
NCCCCC(=O)N

> <MMDid>
1185

> <Molecular_Formula>
C5H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.094963

$$$$

  SciTegic01210910582D

 92103  0  0  1  0            999 V2000
    0.2621    1.4724    0.0000 Co  0  1
   -0.3621    2.0655    0.0000 N   0  0
   -0.3621    0.8172    0.0000 N   0  0
    0.9069    2.0448    0.0000 N   0  0
    0.9000    0.8310    0.0000 N   0  0
    0.8931   -2.5207    0.0000 N   0  0
    2.3310    1.4724    0.0000 O   0  0
   -0.9310    1.9724    0.0000 C   0  0  1  0  0  0
   -0.2586    2.6345    0.0000 C   0  0
   -0.9310    0.9000    0.0000 C   0  0
   -0.2621    0.2448    0.0000 C   0  0
    0.7862    2.6172    0.0000 C   0  0
    1.4862    1.9897    0.0000 C   0  0
    0.7897    0.2621    0.0000 C   0  0
    1.4759    0.9103    0.0000 C   0  0
    1.4345   -2.6931    0.0000 C   0  0
    0.5586   -2.9862    0.0000 C   0  0
   -1.2000    2.4931    0.0000 C   0  0  2  0  0  0
   -1.5000    1.8172    0.0000 C   0  0
   -0.7793    2.9069    0.0000 C   0  0  2  0  0  0
    0.2655    2.8310    0.0000 C   0  0
   -1.2000    0.3793    0.0000 C   0  0  1  0  0  0
   -0.7793   -0.0241    0.0000 C   0  0  1  0  0  0
    0.2655    0.0414    0.0000 C   0  0
    1.2931    2.9069    0.0000 C   0  0  2  0  0  0
    1.7241    2.5207    0.0000 C   0  0  2  0  0  0
    1.7069    1.4483    0.0000 C   0  0
    1.3000   -0.0172    0.0000 C   0  0  2  0  0  0
    1.7276    0.3828    0.0000 C   0  0
    1.4379   -3.2655    0.0000 C   0  0
    1.9345   -2.4138    0.0000 C   0  0
    0.8931   -3.4483    0.0000 N   0  0
   -1.7793    2.5000    0.0000 C   0  0
   -1.3552    3.0586    0.0000 C   0  0
   -0.7690    3.4862    0.0000 C   0  0
    0.2621    3.4207    0.0000 C   0  0
   -1.8345    0.3828    0.0000 C   0  0
   -0.7828   -0.6069    0.0000 C   0  0
   -0.2207   -0.1759    0.0000 C   0  0
    0.2621   -0.5448    0.0000 C   0  0
    1.2897    3.4931    0.0000 C   0  0
    0.7241    3.0586    0.0000 C   0  0
    2.3069    2.5207    0.0000 C   0  0
    1.3586   -0.6000    0.0000 C   0  0
    2.2862    0.5310    0.0000 C   0  0
    1.9414   -0.1655    0.0000 C   0  0
    1.9345   -3.5552    0.0000 C   0  0
    2.4310   -2.6931    0.0000 C   0  0
   -1.1414   -4.9000    0.0000 C   0  0  2  0  0  0
   -2.0690    3.0000    0.0000 C   0  0
   -1.2690    3.7793    0.0000 C   0  0
   -2.0414   -0.1586    0.0000 C   0  0
   -1.2966   -0.9000    0.0000 C   0  0
    1.7897    3.7897    0.0000 C   0  0
    2.5931    3.0310    0.0000 C   0  0
    1.8862   -0.8379    0.0000 C   0  0
    2.4310   -3.2655    0.0000 C   0  0
    2.9241   -2.4138    0.0000 C   0  0
   -1.3138   -4.3483    0.0000 C   0  0
   -1.6379   -5.1759    0.0000 O   0  0
   -2.6448    3.0069    0.0000 N   0  0
   -1.7690    3.5000    0.0000 O   0  0
   -1.2621    4.3552    0.0000 C   0  0
   -2.6138   -0.2517    0.0000 N   0  0
   -1.6759   -0.6034    0.0000 O   0  0
   -1.2966   -1.4862    0.0000 C   0  0
    1.7897    4.3655    0.0000 N   0  0
    2.2966    3.5000    0.0000 O   0  0
    3.1759    3.0345    0.0000 C   0  0
    1.9448   -1.4172    0.0000 C   0  0
    2.9241   -3.5552    0.0000 C   0  0
   -1.8862   -4.3414    0.0000 C   0  0
   -0.9724   -3.8897    0.0000 O   0  0
   -2.0690   -4.8862    0.0000 C   0  0  2  0  0  0
   -1.7621    4.6586    0.0000 N   0  0
   -0.7552    4.6414    0.0000 O   0  0
   -1.8000   -1.7724    0.0000 N   0  0
   -0.7966   -1.7793    0.0000 O   0  0
    3.4655    3.5379    0.0000 N   0  0
    3.4724    2.5276    0.0000 O   0  0
    1.4690   -1.7517    0.0000 N   0  0
    2.4793   -1.6586    0.0000 O   0  0
   -2.2172   -3.8793    0.0000 O   0  0
   -2.6517   -5.0793    0.0000 C   0  0
   -1.8000   -2.3759    0.0000 C   0  0
   -2.8552   -3.5931    0.0000 P   0  0
   -2.7345   -5.4690    0.0000 O   0  0
   -2.3241   -2.6793    0.0000 C   0  0
   -2.3241   -3.2828    0.0000 O   0  0
   -3.3931   -3.2828    0.0000 O   0  0
   -3.2931   -4.0276    0.0000 O   0  0
   -2.8448   -2.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  2  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  2  0
  5 14  2  0
  5 15  1  0
  6 16  1  0
  6 17  2  0
  8 18  1  0
  8 19  1  6
  9 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  2  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 16 31  1  0
 17 32  1  0
 18 33  1  1
 18 34  1  6
 20 35  1  6
 21 36  1  0
 22 37  1  1
 23 38  1  6
 23 39  1  1
 24 40  1  0
 25 41  1  1
 25 42  1  6
 26 43  1  6
 28 44  1  6
 29 45  1  0
 29 46  1  0
 30 47  1  0
 31 48  2  0
 32 49  1  0
 33 50  1  0
 35 51  1  0
 37 52  1  0
 38 53  1  0
 41 54  1  0
 43 55  1  0
 44 56  1  0
 47 57  2  0
 48 58  1  0
 49 59  1  0
 49 60  1  1
 50 61  1  0
 50 62  2  0
 51 63  1  0
 52 64  1  0
 52 65  2  0
 53 66  1  0
 54 67  1  0
 54 68  2  0
 55 69  1  0
 56 70  1  0
 57 71  1  0
 59 72  1  0
 59 73  1  0
 74 60  1  1
 63 75  1  0
 63 76  2  0
 66 77  1  0
 66 78  2  0
 69 79  1  0
 69 80  2  0
 70 81  1  0
 70 82  2  0
 72 83  1  0
 74 84  1  0
 77 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 86 89  1  0
 86 90  1  0
 86 91  2  0
 88 92  1  0
  8 10  1  0
 12 21  2  0
 14 24  1  0
 15 27  2  0
 18 20  1  0
 22 23  1  0
 25 26  1  0
 28 29  1  0
 30 32  1  0
 48 57  1  0
 72 74  1  0
 88 89  1  0
M  CHG  1   1   3
M  END
> <Source_Id>
C00992

> <Synonyms>
Aquacob(III)alamin
 Aquacobalamin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aquacob(III)alamin

> <Canonical_Smiles>
CC1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co+3]468(O)N%10=CN([C@H]%11O[C@@H](CO)C(OP(=O)(O)O1)C%11O)c%12cc(C)c(C)cc%10%12)[C@@](
C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
1186

> <Molecular_Formula>
C62H90CoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1346.5765462

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.8655    0.1414    0.0000 C   0  0  2  0  0  0
    1.5069   -0.3586    0.0000 C   0  0
    0.2034   -0.2862    0.0000 N   0  0
    0.8552    0.9310    0.0000 C   0  0
    1.5069   -1.0931    0.0000 O   0  0
    2.1828    0.0793    0.0000 O   0  0
   -0.8276    0.1828    0.0000 C   0  0
   -1.5966   -0.0793    0.0000 C   0  0  1  0  0  0
   -0.8276    0.9793    0.0000 O   0  0
   -2.2690    0.3724    0.0000 C   0  0
   -1.6069   -0.8724    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  6
M  END
> <Source_Id>
C00993
HMDB03459

> <Synonyms>
D-Alanyl-D-alanine
 D-Ala-D-Ala
D-Alanyl-D-alanine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Alanyl-D-alanine

> <Canonical_Smiles>
C[C@@H](N)C(=O)N[C@H](C)C(=O)O

> <MMDid>
1187

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   20.9275  -13.7740    0.0000 C   0  0  1  0  0  0
   22.1220  -13.0676    0.0000 C   0  0
   22.1540  -14.4675    0.0000 C   0  0
   19.7138  -14.4675    0.0000 C   0  0
   19.7138  -13.0804    0.0000 C   0  0
   23.3356  -13.7548    0.0000 C   0  0
   22.1540  -15.8804    0.0000 C   0  0
   19.7138  -15.8804    0.0000 C   0  0
   19.7073  -11.7569    0.0000 O   0  0
   18.5065  -13.7868    0.0000 O   0  0
   24.5430  -13.0419    0.0000 C   0  0
   23.2848  -15.1484    0.0000 O   0  0
   20.9275  -16.5997    0.0000 C   0  0  1  0  0  0
   25.7567  -13.7354    0.0000 O   0  0
   24.5936  -11.7883    0.0000 O   0  0
   20.9210  -18.0630    0.0000 O   0  0
   19.7138  -18.7568    0.0000 C   0  0
   19.7073  -20.1567    0.0000 C   0  0  1  0  0  0
   18.5065  -18.0567    0.0000 O   0  0
   20.9146  -20.7865    0.0000 C   0  0
   18.4936  -20.8502    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  1  1
  8 13  1  0
M  END
> <Source_Id>
C00994

> <Synonyms>
D-Prephenyllactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Prephenyllactate

> <Canonical_Smiles>
C[C@@H](O)C(=O)O[C@@H]1C=C[C@@](CC(=O)C(=O)O)(C=C1)C(=O)O

> <MMDid>
1188

> <Molecular_Formula>
C13H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.06887

$$$$

  SciTegic01210910582D

 55 56  0  0  1  0            999 V2000
   -2.7034   -1.8069    0.0000 C   0  0
   -3.4517   -1.8862    0.0000 C   0  0
   -2.4000   -2.4966    0.0000 C   0  0
   -2.3276   -1.1586    0.0000 C   0  0
   -3.6034   -2.6207    0.0000 C   0  0
   -2.9621   -2.9931    0.0000 O   0  0
   -1.5793   -1.1621    0.0000 O   0  0
   -4.2897   -2.9276    0.0000 C   0  0
   -0.8276   -1.1655    0.0000 C   0  0
   -5.3069   -2.4552    0.0000 N   0  0
   -0.4483   -0.5069    0.0000 C   0  0
   -0.4586   -1.8207    0.0000 C   0  0
   -5.9897   -2.7586    0.0000 C   0  0
    0.3000   -0.5103    0.0000 C   0  0
    0.3034   -1.8207    0.0000 C   0  0
   -5.9759   -3.4414    0.0000 O   0  0
    0.6828   -1.1621    0.0000 C   0  0
    1.3310   -1.5379    0.0000 C   0  0
    1.9793   -1.1655    0.0000 C   0  0
    2.6276   -1.5414    0.0000 N   0  0
    3.2793   -1.1655    0.0000 C   0  0
    3.9276   -1.5414    0.0000 C   0  0
    3.2793   -0.4172    0.0000 O   0  0
    5.0966   -1.1759    0.0000 C   0  0
    5.0655   -0.2517    0.0000 C   0  0  1  0  0  0
    3.9276   -0.4586    0.0000 N   0  0
    5.0655    0.5310    0.0000 C   0  0
    3.1448    0.1517    0.0000 C   0  0
    5.7172    0.9034    0.0000 O   0  0
    4.4414    1.0379    0.0000 O   0  0
    2.5035   -0.2345    0.0000 C   0  0
    3.1483    0.8621    0.0000 O   0  0
    1.8448    0.1276    0.0000 C   0  0
    1.0966    0.1276    0.0000 C   0  0  1  0  0  0
   -0.1241   -0.0414    0.0000 N   0  0
    1.0966    0.8793    0.0000 C   0  0
   -0.7724    0.3345    0.0000 C   0  0
    1.7448    1.2517    0.0000 O   0  0
    0.4448    1.2517    0.0000 O   0  0
   -1.4241   -0.0379    0.0000 C   0  0
   -0.7724    1.0862    0.0000 O   0  0
   -2.0724    0.3379    0.0000 C   0  0
   -2.0690    2.0828    0.0000 C   0  0
   -1.4207    2.4586    0.0000 C   0  0
   -2.7207    2.4586    0.0000 C   0  0
   -0.7724    2.0828    0.0000 C   0  0
   -1.4207    3.2069    0.0000 C   0  0
   -2.7172    3.2069    0.0000 O   0  0
   -3.3690    2.0793    0.0000 O   0  0
   -0.1207    2.4586    0.0000 C   0  0
   -0.7690    3.5793    0.0000 O   0  0
   -2.0724    3.5793    0.0000 O   0  0
    0.6897    2.1483    0.0000 C   0  0
    0.8724    1.5172    0.0000 O   0  0
    1.3379    2.5276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
 28 32  2  0
 31 33  1  0
 34 33  1  1
 34 35  1  1
 34 36  1  0
 35 37  1  0
 36 38  1  0
 36 39  2  0
 37 40  1  0
 37 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  1  0
 45 49  2  0
 46 50  1  0
 47 51  1  0
 47 52  2  0
 50 53  1  0
 53 54  1  0
 53 55  2  0
  5  6  1  0
 15 17  2  0
M  END
> <Source_Id>
C01001

> <Synonyms>
Formylmethanofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formylmethanofuran

> <Canonical_Smiles>
OC(=O)CCC(C(CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
1189

> <Molecular_Formula>
C35H44N4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.275236

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   21.9574  -15.4670    0.0000 C   0  0
   20.7380  -14.7676    0.0000 O   0  0
   21.9574  -16.8790    0.0000 C   0  0
   23.1637  -14.7676    0.0000 O   0  0
   19.5251  -15.4670    0.0000 C   0  0
   20.7380  -17.5912    0.0000 C   0  0
   23.1702  -17.5720    0.0000 O   0  0
   24.5564  -14.7610    0.0000 P   0  0
   19.5251  -16.8790    0.0000 C   0  0
   18.3186  -14.7676    0.0000 C   0  0
   20.7315  -18.9838    0.0000 O   0  0
   25.9553  -14.7610    0.0000 O   0  0
   24.5564  -13.3621    0.0000 O   0  0
   24.5564  -16.1537    0.0000 O   0  0
   18.3121  -17.5720    0.0000 O   0  0
   18.3186  -13.3749    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C01002
CPD0-1030
ALPHA-D-GALACTOPYRANOSE-1-PHOSPHATE
CPD-8587
GALACTOSE-1P
GLC-1-P
MANNOSE-1P
CPD-448
DB02843
DB02867

> <Synonyms>
Hexose 1-phosphate
glucose-1-phosphate
alpha-D-galactopyranose 1-phosphate
alpha-D-aldose 1-phosphate
alpha-D-galactose 1-phosphate
alpha-D-glucose 1-phosphate
alpha-D-mannose 1-phosphate
beta-D-glucose 1-phosphate
Alpha-D-Glucose-1-Phosphate
D-Mannose 1-Phosphate

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Hexose 1-phosphate

> <Canonical_Smiles>
OCC1OC(OP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
1190

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   22.1415  -16.8732    0.0000 C   0  0
   22.1415  -15.4640    0.0000 C   0  0
   20.9181  -17.5843    0.0000 C   0  0
   23.3458  -17.5650    0.0000 C   0  0
   20.9181  -14.7657    0.0000 N   0  3
   19.7138  -16.8732    0.0000 C   0  0
   23.3521  -19.2415    0.0000 O   0  5
   24.5501  -16.8669    0.0000 O   0  0
   19.7138  -15.4640    0.0000 C   0  0
   20.9116  -13.1659    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
M  CHG  2   5   1   7  -1
M  END
> <Source_Id>
C01004

> <Synonyms>
N-Methylnicotinate
 Trigonelline
 Trigenelline
 1-Methylpyridinio-3-carboxylate
 Betaine nicotinate
 Caffearin
 Gynesine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylnicotinate

> <Canonical_Smiles>
C[n+]1cccc(c1)C(=O)[O-]

> <MMDid>
1191

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   23.3337  -17.5567    0.0000 P   0  0
   21.9358  -17.5632    0.0000 O   0  0
   24.7315  -17.5567    0.0000 O   0  0
   23.3272  -16.0824    0.0000 O   0  0
   23.3337  -18.9546    0.0000 O   0  0
   21.9358  -16.1589    0.0000 C   0  0
   20.7247  -15.4567    0.0000 C   0  0  1  0  0  0
   20.7247  -14.0587    0.0000 C   0  0
   19.5135  -16.1589    0.0000 N   0  0
   21.9358  -13.3567    0.0000 O   0  0
   19.5135  -13.3567    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C01005
HMDB00272

> <Synonyms>
O-Phospho-L-serine
 L-O-Phosphoserine
 3-Phosphoserine
 Dexfosfoserine
Phosphoserine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
O-Phospho-L-serine

> <Canonical_Smiles>
N[C@@H](COP(=O)(O)O)C(=O)O

> <MMDid>
1192

> <Molecular_Formula>
C3H8NO6P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.008926

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    0.2759   -0.1483    0.0000 N   0  0
   -0.3828   -0.5345    0.0000 C   0  0
    0.9379   -0.5310    0.0000 C   0  0
    0.2724    0.6000    0.0000 C   0  0
   -0.3828   -1.2931    0.0000 C   0  0
   -1.0414   -0.1586    0.0000 C   0  0
    0.9414   -1.2966    0.0000 C   0  0
    1.6000   -0.1345    0.0000 N   0  0
   -0.3793    0.9724    0.0000 C   0  0  2  0  0  0
    0.2793   -1.6724    0.0000 N   0  0
   -1.0414   -1.6759    0.0000 C   0  0
   -1.6897   -0.5345    0.0000 C   0  0
    1.6138   -1.6759    0.0000 C   0  0
    2.2724   -0.5172    0.0000 C   0  0
   -0.5759    1.7000    0.0000 C   0  0  2  0  0  0
   -0.9724    0.5138    0.0000 O   0  0
   -1.6897   -1.2931    0.0000 C   0  0
   -2.3379   -0.1586    0.0000 C   0  0
    2.2828   -1.2897    0.0000 N   0  0
    1.6172   -2.4276    0.0000 O   0  0
    2.9172   -0.1345    0.0000 O   0  0
   -0.3862    2.4241    0.0000 C   0  0  2  0  0  0
   -1.3276    1.6965    0.0000 O   0  0
   -2.3414   -1.6655    0.0000 C   0  0
    0.2621    2.8034    0.0000 C   0  0
   -0.9828    2.8759    0.0000 O   0  0
    0.2552    3.5517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  1
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  2  0
 15 22  1  0
 15 23  1  1
 17 24  1  0
 22 25  1  0
 22 26  1  1
 25 27  1  0
  7 10  1  0
 12 17  1  0
 14 19  1  0
M  END
> <Source_Id>
C01007

> <Synonyms>
Reduced riboflavin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Reduced riboflavin

> <Canonical_Smiles>
Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C

> <MMDid>
1193

> <Molecular_Formula>
C17H22N4O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.153936

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1995  -15.8663    0.0000 S   0  3
   23.5438  -14.9136    0.0000 C   0  0
   20.9571  -14.9355    0.0000 C   0  0
   22.1995  -17.4200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C01008
TRIMETHYLSULFONIUM

> <Synonyms>
Trimethylsulfonium
trimethyl sulfonium

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Trimethylsulfonium

> <Canonical_Smiles>
C[S+](C)C

> <MMDid>
1194

> <Molecular_Formula>
C3H9S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
77.043045

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   32.1339  -28.1090    0.0000 C   0  0  2  0  0  0
   33.2791  -25.8709    0.0000 N   0  0
   31.0085  -27.2872    0.0000 O   0  0
   31.7293  -29.3925    0.0000 C   0  0  1  0  0  0
   32.0969  -25.1628    0.0000 C   0  0
   34.4929  -25.1628    0.0000 C   0  0
   29.9085  -28.0838    0.0000 C   0  0  1  0  0  0
   30.3511  -29.3925    0.0000 C   0  0  1  0  0  0
   32.5387  -30.5053    0.0000 O   0  0
   32.0969  -23.7717    0.0000 N   0  0
   30.9018  -25.8456    0.0000 O   0  0
   34.4929  -23.7717    0.0000 C   0  0
   28.5996  -27.6664    0.0000 C   0  0
   29.5480  -30.5115    0.0000 O   0  0
   33.2854  -23.0826    0.0000 C   0  0
   28.3089  -26.3197    0.0000 O   0  0
   33.2791  -22.1328    0.0000 O   0  0
   26.9304  -26.3197    0.0000 P   0  0
   25.5522  -26.3197    0.0000 O   0  0
   26.9304  -24.9415    0.0000 O   0  0
   26.9242  -27.6918    0.0000 O   0  0
   24.1801  -26.3197    0.0000 P   0  0
   22.7957  -26.3135    0.0000 O   0  0
   24.1801  -24.9415    0.0000 O   0  0
   24.1801  -27.6918    0.0000 O   0  0
   21.5367  -26.9963    0.0000 C   0  0  1  0  0  0
   20.3353  -26.3135    0.0000 O   0  0
   21.5367  -28.3746    0.0000 C   0  0
   19.1405  -26.9963    0.0000 C   0  0  1  0  0  0
   20.3353  -29.0638    0.0000 C   0  0  2  0  0  0
   19.1405  -28.3746    0.0000 C   0  0  2  0  0  0
   17.9644  -26.3135    0.0000 C   0  0
   20.3353  -30.5060    0.0000 O   0  0
   17.9644  -29.0638    0.0000 O   0  0
   16.9086  -27.1985    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  1
 31 34  1  6
 32 35  1  0
  7  8  1  0
 12 15  1  0
 30 31  1  0
M  END
> <Source_Id>
C01009

> <Synonyms>
UDP-2-deoxyglucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-2-deoxyglucose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
1195

> <Molecular_Formula>
C15H24N2O16P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.060112

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
   20.7571  -13.7898    0.0000 N   0  0
   19.2763  -14.7917    0.0000 C   0  0  1  0  0  0
   22.9878  -13.7898    0.0000 C   0  0
   20.7571  -12.4979    0.0000 C   0  0
   18.8918  -15.9891    0.0000 C   0  0  1  0  0  0
   18.2239  -14.0292    0.0000 O   0  0
   22.9878  -12.4979    0.0000 C   0  0
   24.1669  -14.4389    0.0000 N   0  0
   21.8726  -11.8488    0.0000 N   0  0
   17.5874  -15.9891    0.0000 C   0  0  1  0  0  0
   19.6418  -17.0225    0.0000 O   0  0
   17.1841  -14.7727    0.0000 C   0  0  1  0  0  0
   24.0969  -11.8614    0.0000 C   0  0
   25.2124  -13.7898    0.0000 C   0  0
   16.8438  -16.9525    0.0000 O   0  0
   15.9869  -14.4010    0.0000 C   0  0
   25.2124  -12.4979    0.0000 N   0  0
   24.0907  -10.5886    0.0000 N   0  0
   15.5772  -16.9664    0.0000 P   0  0
   14.2477  -15.2265    0.0000 O   0  0
   15.6081  -15.6165    0.0000 O   0  0
   14.3296  -16.9278    0.0000 O   0  0
   15.6410  -18.1756    0.0000 O   0  0
   12.2123  -15.2455    0.0000 P   0  0
   12.1997  -18.0243    0.0000 O   0  0
   12.1485  -13.7457    0.0000 O   0  0
   10.9267  -15.2265    0.0000 O   0  0
   12.2059  -20.8251    0.0000 P   0  0
   13.5292  -20.8699    0.0000 O   0  0
   12.1485  -22.2891    0.0000 O   0  0
   10.9205  -20.8761    0.0000 O   0  0
   14.6320  -20.1634    0.0000 C   0  0
   15.7347  -20.7999    0.0000 C   0  0
   16.8376  -20.1634    0.0000 C   0  0
   15.7347  -22.0791    0.0000 C   0  0
   15.7221  -19.5346    0.0000 C   0  0
   17.9467  -20.7999    0.0000 C   0  0
   16.8376  -19.0304    0.0000 O   0  0
   19.3778  -20.2390    0.0000 N   0  0
   17.9467  -22.0791    0.0000 O   0  0
   20.4869  -20.8817    0.0000 C   0  0
   21.5898  -20.2390    0.0000 C   0  0
   22.6925  -20.8817    0.0000 C   0  0
   24.0517  -20.2390    0.0000 N   0  0
   22.6925  -22.1546    0.0000 O   0  0
   25.1544  -20.8817    0.0000 C   0  0
   26.2572  -20.2390    0.0000 C   0  0
   27.3599  -20.8817    0.0000 S   0  0
   28.4690  -20.2390    0.0000 C   0  0
   29.5718  -20.8753    0.0000 C   0  0
   28.4690  -19.1060    0.0000 O   0  0
   30.6745  -20.2390    0.0000 C   0  0  2  0  0  0
   31.9537  -20.2390    0.0000 C   0  0
   30.6745  -19.1060    0.0000 C   0  0
   30.6745  -21.8487    0.0000 O   0  0
   32.7238  -19.2762    0.0000 O   0  0
   32.7938  -21.2781    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 52 50  1  1
 52 53  1  0
 52 54  1  6
 52 55  1  0
 53 56  1  0
 53 57  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01011

> <Synonyms>
(3S)-Citramalyl-CoA
 L-Citramalyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-Citramalyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(=O)O

> <MMDid>
1196

> <Molecular_Formula>
C26H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.141825

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
    0.6000   -0.2241    0.0000 C   0  0  2  0  0  0
   -0.6793   -0.2241    0.0000 C   0  0
    0.6000    0.5138    0.0000 C   0  0
    1.2207   -0.9448    0.0000 O   0  0
   -0.6793    0.5138    0.0000 C   0  0
   -0.8724   -0.9793    0.0000 C   0  0
   -1.3897   -0.4276    0.0000 C   0  0
   -0.0414    0.8862    0.0000 O   0  0
    1.2379    0.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  5  8  1  0
M  END
> <Source_Id>
C01012

> <Synonyms>
(R)-Pantolactone
 (R)-Pantoyl lactone
 (3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Pantolactone

> <Canonical_Smiles>
CC1(C)COC(=O)[C@@H]1O

> <MMDid>
1197

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.1306  -17.2454    0.0000 C   0  0
   23.3400  -16.5441    0.0000 C   0  0
   20.9148  -16.5441    0.0000 C   0  0
   24.5495  -17.2454    0.0000 O   0  0
   23.3335  -15.1418    0.0000 O   0  0
   19.7054  -17.2454    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C01013
HMDB00700
CPD-8884
LMFA01050003
DB03688

> <Synonyms>
3-Hydroxypropanoate
 3-Hydroxypropanoic acid
 3-Hydroxypropionate
 3-Hydroxypropionic acid
 Hydracrylic acid
Hydroxypropionic acid
hydroxybutyrate
LMFA01050003
3-Hydroxy-Propanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
3-Hydroxypropanoate

> <Canonical_Smiles>
OCCC(=O)O

> <MMDid>
1198

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   21.5380  -16.5555    0.0000 C   0  0
   22.7617  -15.8379    0.0000 C   0  0
   21.5315  -17.9457    0.0000 C   0  0
   20.3268  -15.8379    0.0000 C   0  0
   22.7617  -14.4346    0.0000 C   0  0
   23.9663  -16.5362    0.0000 O   0  0
   20.3268  -18.6377    0.0000 C   0  0
   22.7361  -18.6442    0.0000 C   0  0
   20.3268  -14.4346    0.0000 C   0  0
   21.5380  -13.7362    0.0000 C   0  0
   23.9663  -13.7298    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  9 10  2  0
M  END
> <Source_Id>
C01014

> <Synonyms>
3-Isopropylcatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Isopropylcatechol

> <Canonical_Smiles>
CC(C)c1cccc(O)c1O

> <MMDid>
1199

> <Molecular_Formula>
C9H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.08373

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   22.2873  -15.6249    0.0000 C   0  0  2  0  0  0
   21.1682  -16.4416    0.0000 C   0  0
   23.4256  -16.4416    0.0000 N   0  0
   22.2873  -14.4392    0.0000 C   0  0
   21.5925  -17.7794    0.0000 C   0  0
   22.9948  -17.7794    0.0000 C   0  0
   23.4963  -13.7380    0.0000 O   0  0
   21.0652  -13.7446    0.0000 O   0  0
   20.7629  -18.9113    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5  6  1  0
M  END
> <Source_Id>
C01015
HMDB06055

> <Synonyms>
4-Hydroxy-L-proline
 L-Hydroxyproline
Oxyproline

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxy-L-proline

> <Canonical_Smiles>
OC1CN[C@@H](C1)C(=O)O

> <MMDid>
1200

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.5276    0.3345    0.0000 C   0  0
   -0.5862    1.1552    0.0000 C   0  0
    0.2724    0.1310    0.0000 C   0  0
   -1.2966   -0.0828    0.0000 C   0  0
    0.1828    1.4655    0.0000 N   0  0
   -1.2966    1.5690    0.0000 C   0  0
    0.7138    0.8310    0.0000 C   0  0
    0.5793   -0.6345    0.0000 C   0  0
   -2.0138    0.3310    0.0000 C   0  0
   -2.0138    1.1552    0.0000 C   0  0
    1.3966   -0.7517    0.0000 C   0  0
   -2.7276   -0.0828    0.0000 O   0  0
    1.7035   -1.5172    0.0000 C   0  0
    1.9069   -0.1034    0.0000 N   0  0
    2.5172   -1.6345    0.0000 O   0  0
    1.1931   -2.1655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C01017
HMDB00472
DB02959

> <Synonyms>
5-Hydroxytryptophan
 5-HTP
5-Hydroxy-L-tryptophan
5-Hydroxy-L-Tryptophan

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
5-Hydroxytryptophan

> <Canonical_Smiles>
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

> <MMDid>
1201

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.0034   -0.6793    0.0000 C   0  0  1  0  0  0
   -0.7172   -0.2621    0.0000 C   0  0  2  0  0  0
    0.7172   -0.2621    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5069    0.0000 O   0  0
   -0.7172    0.5655    0.0000 C   0  0  2  0  0  0
   -1.4310   -0.6793    0.0000 O   0  0
    0.7172    0.5655    0.0000 C   0  0  3  0  0  0
    1.4345   -0.6793    0.0000 O   0  0
   -0.0034    0.9793    0.0000 O   0  0
   -1.4310    0.9759    0.0000 C   0  0
    1.4345    0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  4
  7  9  1  0
M  END
> <Source_Id>
C01018

> <Synonyms>
6-Deoxy-D-galactose
 D-Fucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxy-D-galactose

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1202

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.0034   -0.6793    0.0000 C   0  0  2  0  0  0
   -0.7172   -0.2621    0.0000 C   0  0  1  0  0  0
    0.7172   -0.2621    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5069    0.0000 O   0  0
   -0.7172    0.5655    0.0000 C   0  0  1  0  0  0
   -1.4310   -0.6793    0.0000 O   0  0
    0.7172    0.5655    0.0000 C   0  0  3  0  0  0
    1.4345   -0.6793    0.0000 O   0  0
   -0.0034    0.9793    0.0000 O   0  0
   -1.4310    0.9759    0.0000 C   0  0
    1.4345    0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  6
  7 11  1  4
  7  9  1  0
M  END
> <Source_Id>
C01019
HMDB00174
C01019

> <Synonyms>
6-Deoxy-L-galactose
 L-Fucose
L-Fucose
6-Deoxy-L-galactose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-Deoxy-L-galactose

> <Canonical_Smiles>
C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
1203

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   22.7286  -16.1724    0.0000 C   0  0
   23.8694  -16.8006    0.0000 C   0  0
   21.5114  -16.8834    0.0000 C   0  0
   22.7286  -14.7629    0.0000 C   0  0
   23.8694  -18.2609    0.0000 O   0  0
   25.0739  -16.0959    0.0000 O   0  0
   20.3006  -16.1724    0.0000 C   0  0
   21.5114  -14.0710    0.0000 N   0  0
   20.3006  -14.7629    0.0000 C   0  0
   19.0961  -14.0710    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C01020
HMDB02658

> <Synonyms>
6-Hydroxynicotinate
 6-Hydroxynicotinic acid
6-Hydroxynicotinic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Hydroxynicotinate

> <Canonical_Smiles>
OC(=O)c1ccc(O)nc1

> <MMDid>
1204

> <Molecular_Formula>
C6H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.026944

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
   15.4834  -19.8350    0.0000 C   0  0  1  0  0  0
   15.4834  -21.2168    0.0000 C   0  0  1  0  0  0
   16.7269  -21.9076    0.0000 C   0  0  2  0  0  0
   17.9014  -21.2168    0.0000 C   0  0  1  0  0  0
   17.9014  -19.8350    0.0000 O   0  0
   16.7269  -19.1442    0.0000 C   0  0  1  0  0  0
   16.7269  -17.7625    0.0000 O   0  0
   14.3089  -19.1442    0.0000 N   0  0
   16.7269  -23.2893    0.0000 O   0  0
   19.4206  -21.9076    0.0000 C   0  0
   14.3089  -21.9076    0.0000 O   0  0
   19.1442  -15.6208    0.0000 C   0  0  2  0  0  0
   19.1442  -17.0026    0.0000 C   0  0  2  0  0  0
   20.3878  -17.6934    0.0000 C   0  0  1  0  0  0
   21.5622  -17.0026    0.0000 C   0  0  2  0  0  0
   21.5622  -15.6208    0.0000 C   0  0  1  0  0  0
   20.3878  -14.9300    0.0000 C   0  0  1  0  0  0
   22.7367  -14.9300    0.0000 O   0  0
   17.6251  -14.9300    0.0000 O   0  0
   20.3878  -19.0751    0.0000 O   0  0
   20.3878  -13.5483    0.0000 N   0  0
   17.9699  -17.6934    0.0000 O   0  0
   22.7367  -17.6934    0.0000 N   0  0
   15.8979  -16.6572    0.0000 C   0  0  1  0  0  0
   16.3124  -15.3445    0.0000 C   0  0  1  0  0  0
   15.2071  -14.5155    0.0000 O   0  0
   14.1016  -15.3445    0.0000 C   0  0  2  0  0  0
   14.5162  -16.6572    0.0000 C   0  0  2  0  0  0
   12.7890  -14.9300    0.0000 C   0  0
   13.6872  -17.7625    0.0000 C   0  0
   21.5622  -12.8574    0.0000 C   0  0
   21.5622  -11.4758    0.0000 N   0  0
   22.7367  -13.5483    0.0000 N   0  0
   13.1345  -19.8350    0.0000 C   0  0
   20.6641  -21.2168    0.0000 O   0  0
   22.7367  -19.4199    0.0000 C   0  0
   21.5622  -20.1108    0.0000 N   0  0
   23.9111  -20.1108    0.0000 N   0  0
   12.3054  -17.6244    0.0000 O   0  0
   14.5162  -18.0388    0.0000 O   0  0
  1  2  1  0
 13 22  1  6
  4 10  1  1
 15 23  1  6
  2  3  1  0
  2 11  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 24  7  1  6
  6  1  1  0
 27 29  1  6
 28 30  1  1
 25 19  1  1
  6  7  1  6
 21 31  1  0
 12 13  1  0
 31 32  2  0
 13 14  1  0
 31 33  1  0
 14 15  1  0
  8 34  1  0
 15 16  1  0
 10 35  1  0
 16 17  1  0
 23 36  1  0
 17 12  1  0
 36 37  1  0
 36 38  2  0
 16 18  1  1
 30 39  1  0
  1  8  1  6
 28 40  1  0
 12 19  1  1
 14 20  1  1
  3  9  1  6
 17 21  1  6
M  END
> <Source_Id>
C01023

> <Synonyms>
Dihydrostreptomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrostreptomycin

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO

> <MMDid>
1205

> <Molecular_Formula>
C21H41N7O12

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.281323

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   23.3360  -15.7935    0.0000 C   0  0
   22.1200  -15.0921    0.0000 C   0  0
   23.3297  -17.4698    0.0000 O   0  0
   24.4757  -15.1558    0.0000 O   0  0
   20.9103  -15.7935    0.0000 N   0  0
   19.6943  -15.0921    0.0000 C   0  0
   20.9103  -17.4698    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C01026
HMDB00092
C01026
M_dmgly_c
M_dmgly_m
DB02083

> <Synonyms>
N,N-Dimethylglycine
 Dimethylglycine
Dimethylglycine
N,N-Dimethylglycine
N,N-Dimethylglycine
N,N-Dimethylglycine
Dimethylglycine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
N,N-Dimethylglycine

> <Canonical_Smiles>
CN(C)CC(=O)O

> <MMDid>
1206

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   24.6123  -16.4252    0.0000 C   0  0  1  0  0  0
   23.5128  -15.6655    0.0000 C   0  0
   25.8786  -15.9803    0.0000 C   0  0
   24.6680  -17.8856    0.0000 N   0  0
   22.2405  -16.1287    0.0000 C   0  0
   26.9719  -16.7525    0.0000 O   0  0
   25.8786  -14.7999    0.0000 O   0  0
   21.3880  -15.0909    0.0000 C   0  0
   20.1527  -15.5418    0.0000 C   0  0
   19.2942  -14.5226    0.0000 N   0  0
   17.4604  -15.4518    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C01028

> <Synonyms>
N6-Hydroxy-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-Hydroxy-L-lysine

> <Canonical_Smiles>
N[C@@H](CCCCNO)C(=O)O

> <MMDid>
1207

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   21.7711  -16.4344    0.0000 C   0  0
   22.9559  -17.1176    0.0000 C   0  0
   20.5925  -17.1176    0.0000 C   0  0
   24.1345  -16.4344    0.0000 N   0  0
   19.4139  -16.4344    0.0000 C   0  0
   25.3193  -17.1176    0.0000 C   0  0
   18.2291  -17.1176    0.0000 N   0  0
   26.4979  -16.4344    0.0000 C   0  0
   16.4091  -16.4333    0.0000 C   0  0
   27.6763  -17.1176    0.0000 C   0  0
   15.2305  -17.1167    0.0000 C   0  0
   16.4091  -15.2767    0.0000 O   0  0
   28.8613  -16.4344    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
M  END
> <Source_Id>
C01029
HMDB02189
CPD-3462

> <Synonyms>
N8-Acetylspermidine
N8-Acetylspermidine
N8-acetylspermidine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N8-Acetylspermidine

> <Canonical_Smiles>
CC(=O)NCCCCNCCCN

> <MMDid>
1208

> <Molecular_Formula>
C9H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.168462

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   23.1716  -15.0145    0.0000 C   0  0  1  0  0  0
   24.3343  -14.3466    0.0000 C   0  0
   22.0027  -14.3466    0.0000 N   0  0
   23.1902  -16.6102    0.0000 C   0  0
   25.7259  -15.3300    0.0000 N   0  0
   24.3343  -13.1384    0.0000 O   0  0
   20.8400  -15.0145    0.0000 C   0  0
   21.8976  -17.3585    0.0000 S   0  0
   27.0369  -14.1735    0.0000 C   0  0
   19.6712  -14.3466    0.0000 C   0  0
   20.8400  -16.4329    0.0000 O   0  0
   21.8976  -18.7005    0.0000 C   0  0
   28.1997  -14.8475    0.0000 C   0  0
   18.5084  -15.0145    0.0000 C   0  0
   20.7349  -19.3747    0.0000 O   0  0
   28.1997  -16.3296    0.0000 O   0  0
   29.3624  -14.1673    0.0000 O   0  0
   17.3459  -14.3466    0.0000 C   0  0  1  0  0  0
   16.1769  -15.0145    0.0000 C   0  0
   17.3459  -12.9984    0.0000 N   0  0
   15.0143  -14.3405    0.0000 O   0  0
   16.1831  -16.4329    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  1
 18 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
C01031
HMDB01550

> <Synonyms>
S-Formylglutathione
S-Formylglutathione

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
S-Formylglutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
1209

> <Molecular_Formula>
C11H17N3O7S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.078723

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.7414    2.7862    0.0000 N   0  0
    0.4276    1.4862    0.0000 C   0  0  1  0  0  0
   -0.5724    2.7862    0.0000 C   0  0
    0.7414    3.5448    0.0000 C   0  0
    0.2000    0.7793    0.0000 C   0  0  1  0  0  0
   -0.1931    1.9345    0.0000 O   0  0
   -0.5724    3.5448    0.0000 C   0  0
   -1.2276    2.4035    0.0000 N   0  0
    0.0862    3.9276    0.0000 N   0  0
   -0.5655    0.7793    0.0000 C   0  0  1  0  0  0
    0.6448    0.1724    0.0000 O   0  0
   -0.8034    1.4966    0.0000 C   0  0  1  0  0  0
   -1.2276    3.9207    0.0000 C   0  0
   -1.8793    2.7862    0.0000 C   0  0
   -0.9483    0.2414    0.0000 O   0  0
   -1.5035    1.7172    0.0000 C   0  0
   -1.8793    3.5448    0.0000 N   0  0
   -1.2310    4.6724    0.0000 N   0  0
   -1.7448    0.2483    0.0000 P   0  0
   -2.5310    1.2310    0.0000 O   0  0
   -1.6897    0.9621    0.0000 O   0  0
   -2.4793    0.2276    0.0000 O   0  0
   -1.7517   -0.5069    0.0000 O   0  0
   -3.7276    1.2172    0.0000 P   0  0
   -3.7276   -0.3690    0.0000 O   0  0
   -3.7207    1.9759    0.0000 O   0  0
   -4.4793    1.2310    0.0000 O   0  0
   -3.7207   -1.9000    0.0000 P   0  0
   -2.9414   -1.8828    0.0000 O   0  0
   -3.7345   -2.7862    0.0000 O   0  0
   -4.4759   -1.8862    0.0000 O   0  0
   -2.2931   -1.5103    0.0000 C   0  0
   -1.6448   -1.8862    0.0000 C   0  0
   -0.9966   -1.5103    0.0000 C   0  0
   -1.6379   -2.6172    0.0000 C   0  0
   -1.6621   -1.1103    0.0000 C   0  0
   -0.3448   -1.8862    0.0000 C   0  0
   -0.9966   -0.7586    0.0000 O   0  0
    0.3034   -1.5103    0.0000 N   0  0
   -0.3448   -2.6345    0.0000 O   0  0
    0.9517   -1.8828    0.0000 C   0  0
    1.6035   -1.5103    0.0000 C   0  0
    2.2517   -1.8828    0.0000 C   0  0
    2.9000   -1.5103    0.0000 N   0  0
    2.2517   -2.6345    0.0000 O   0  0
    3.5517   -1.8828    0.0000 C   0  0
    4.2000   -1.5103    0.0000 C   0  0
    4.8483   -1.8828    0.0000 S   0  0
    5.5000   -1.5103    0.0000 C   0  0
    6.1483   -1.8828    0.0000 C   0  0
    5.5000   -0.7586    0.0000 O   0  0
    6.8000   -1.5103    0.0000 C   0  0
    6.1483   -2.6345    0.0000 C   0  0
    7.4483   -1.8828    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01033
HMDB01041

> <Synonyms>
2-Methylbutanoyl-CoA
 2-Methylbutyryl-CoA
2-Methylbutyryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylbutanoyl-CoA

> <Canonical_Smiles>
CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1210

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   22.2678  -16.1478    0.0000 C   0  0
   23.4767  -16.8466    0.0000 C   0  0
   21.0716  -16.8529    0.0000 C   0  0
   22.2552  -14.7502    0.0000 C   0  0
   24.6917  -16.1352    0.0000 C   0  0
   23.4893  -18.2444    0.0000 C   0  0
   21.0716  -18.2380    0.0000 C   0  0
   19.8691  -16.1666    0.0000 C   0  0
   21.1038  -15.2663    0.0000 C   0  0
   23.4703  -14.0387    0.0000 C   0  0
   24.6979  -14.7376    0.0000 C   0  0
   26.0264  -16.5634    0.0000 C   0  0
   22.2804  -18.9369    0.0000 C   0  0
   19.8691  -18.9369    0.0000 C   0  0
   18.6855  -16.8529    0.0000 C   0  0
   26.0327  -14.3095    0.0000 C   0  0
   24.6917  -13.2950    0.0000 C   0  0
   26.8449  -15.4489    0.0000 C   0  0
   18.6855  -18.2380    0.0000 C   0  0
   17.4956  -18.9179    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  2  0
  7 13  2  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C01034
C01034

> <Synonyms>
3-Oxo-delta5-steroid
3-Oxo-delta5-steroid

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxo-delta5-steroid

> <Canonical_Smiles>
CC12CCCC1C3CC=C4CC(=O)CCC4(C)C3CC2

> <MMDid>
1211

> <Molecular_Formula>
C19H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.214015

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -0.5621    0.8552    0.0000 C   0  0
    0.1517    0.4414    0.0000 C   0  0
   -0.5621    1.6793    0.0000 C   0  0
   -1.2759    0.4414    0.0000 O   0  0
    0.1517   -0.3828    0.0000 C   0  0
    0.1517    2.0931    0.0000 C   0  0
   -0.5621   -0.7966    0.0000 C   0  0
    0.8690   -0.7966    0.0000 O   0  0
    0.8690    1.6793    0.0000 O   0  0
    0.1517    2.9172    0.0000 O   0  0
   -0.5621   -1.6207    0.0000 C   0  0
    0.1517   -2.0345    0.0000 C   0  0
    0.8690   -1.6207    0.0000 O   0  0
    0.1517   -2.8586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C01036

> <Synonyms>
4-Maleylacetoacetate
 4-Maleylacetoacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Maleylacetoacetate

> <Canonical_Smiles>
OC(=O)CC(=O)CC(=O)\C=C/C(=O)O

> <MMDid>
1212

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   20.3270  -16.5126    0.0000 C   0  0
   19.1109  -15.8113    0.0000 C   0  0
   21.5368  -15.8113    0.0000 C   0  0
   17.9012  -16.5126    0.0000 C   0  0
   19.1109  -14.4149    0.0000 N   0  0
   22.7465  -16.5126    0.0000 C   0  0
   17.9012  -18.0553    0.0000 C   0  0
   16.6914  -15.8113    0.0000 N   0  0
   23.9626  -15.8113    0.0000 C   0  0
   25.1724  -16.5126    0.0000 C   0  0
   26.3885  -15.8113    0.0000 C   0  0
   27.5983  -16.5191    0.0000 O   0  0
   26.3822  -14.4849    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C01037
DIAMINONONANOATE
DB01715

> <Synonyms>
7,8-Diaminononanoate
7,8-diaminopelargonate
7,8-Diamino-Nonanoic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
7,8-Diaminononanoate

> <Canonical_Smiles>
CC(N)C(N)CCCCCC(=O)O

> <MMDid>
1213

> <Molecular_Formula>
C9H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.152478

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    4.5637  -12.0214    0.0000 C   0  0  2  0  0  0
    4.8363  -12.7943    0.0000 C   0  0  1  0  0  0
    5.2293  -11.5323    0.0000 O   0  0
    3.7943  -11.7892    0.0000 C   0  0  2  0  0  0
    5.6586  -12.7943    0.0000 C   0  0  1  0  0  0
    4.3439  -13.4750    0.0000 O   0  0
    5.8943  -12.0249    0.0000 C   0  0
    3.6033  -10.9697    0.0000 C   0  0
    3.1794  -12.3258    0.0000 O   0  0
    6.1746  -13.4661    0.0000 O   0  0
    6.6953  -11.7514    0.0000 O   0  0
    2.8085  -10.7217    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  1
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C01040
HMDB03466

> <Synonyms>
L-Gulono-1,4-lactone
 L-Gulono-gamma-lactone
 gamma-Gulonolactone
 L-Gulonic acid gamma-lactone
 L-Gulonolactone
L-Gulonolactone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Gulono-1,4-lactone

> <Canonical_Smiles>
OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O

> <MMDid>
1214

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   15.9243  -18.0563    0.0000 C   0  0  2  0  0  0
   16.1884  -18.8383    0.0000 C   0  0
   16.5942  -17.5692    0.0000 O   0  0
   15.1393  -17.8037    0.0000 C   0  0
   17.0174  -18.8383    0.0000 C   0  0
   15.7170  -19.5123    0.0000 O   0  0
   17.2694  -18.0659    0.0000 C   0  0
   14.6438  -18.4651    0.0000 C   0  0
   14.8856  -17.0169    0.0000 O   0  0
   17.5142  -19.5063    0.0000 O   0  0
   17.8506  -17.4769    0.0000 O   0  0
   13.8202  -18.3686    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  RAD  1   6   2
M  END
> <Source_Id>
C01041

> <Synonyms>
Monodehydroascorbate
 Monodehydroascorbate radical
 Ascorbate radical

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monodehydroascorbate

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=O)C(=C1[O])O

> <MMDid>
1215

> <Molecular_Formula>
C6H7O6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.024265

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   22.9955  -15.4091    0.0000 C   0  0  2  0  0  0
   21.7971  -14.8005    0.0000 C   0  0
   22.9955  -17.0845    0.0000 N   0  0
   24.2002  -14.8005    0.0000 C   0  0
   20.2323  -15.5575    0.0000 C   0  0
   24.1691  -17.7551    0.0000 C   0  0
   25.3552  -15.5083    0.0000 O   0  0
   24.2002  -13.5541    0.0000 O   0  0
   20.2323  -17.0980    0.0000 O   0  0
   18.9967  -14.9490    0.0000 O   0  0
   25.3365  -17.0782    0.0000 C   0  0
   24.1691  -19.1787    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C01042
HMDB00812

> <Synonyms>
N-Acetyl-L-aspartate
N-Acetyl-L-aspartic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-L-aspartate

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
1216

> <Molecular_Formula>
C6H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.048074

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.5586    0.3241    0.0000 N   0  0
    0.1586    0.7345    0.0000 C   0  0
   -0.5586   -0.5069    0.0000 C   0  0
   -1.2724    0.7345    0.0000 C   0  0
    0.8759    0.3241    0.0000 C   0  0
    0.1621   -0.9207    0.0000 N   0  0
   -1.2759   -0.9207    0.0000 O   0  0
    0.8759   -0.5069    0.0000 O   0  0
    1.5931    0.7345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C01043
CARBAMOYL-SARCOSINE

> <Synonyms>
N-Carbamoylsarcosine
N-carbamoylsarcosine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Carbamoylsarcosine

> <Canonical_Smiles>
CN(CC(=O)O)C(=O)N

> <MMDid>
1217

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   22.9319  -15.4153    0.0000 C   0  0  2  0  0  0
   21.7433  -14.8085    0.0000 C   0  0
   22.9382  -16.8761    0.0000 N   0  0
   24.1390  -14.8148    0.0000 C   0  0
   20.1834  -15.8424    0.0000 C   0  0
   24.1781  -17.5509    0.0000 C   0  0
   25.2844  -15.5205    0.0000 O   0  0
   24.1390  -13.5662    0.0000 O   0  0
   20.1834  -17.2391    0.0000 O   0  0
   18.9515  -15.2419    0.0000 O   0  0
   24.1781  -18.8943    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
M  END
> <Source_Id>
C01044

> <Synonyms>
N-Formyl-L-aspartate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Formyl-L-aspartate

> <Canonical_Smiles>
OC(=O)C[C@H](NC=O)C(=O)O

> <MMDid>
1218

> <Molecular_Formula>
C5H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.032424

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   23.4992  -15.4007    0.0000 C   0  0  2  0  0  0
   22.3076  -14.7926    0.0000 C   0  0
   23.4992  -16.8592    0.0000 N   0  0
   24.7093  -14.7926    0.0000 C   0  0
   20.7376  -15.8227    0.0000 C   0  0
   24.6721  -17.5355    0.0000 C   0  0
   25.8574  -15.5000    0.0000 O   0  0
   24.7093  -13.6170    0.0000 O   0  0
   19.5336  -15.2207    0.0000 C   0  0
   24.6782  -18.8822    0.0000 O   0  0
   19.5523  -13.9113    0.0000 O   0  0
   18.4104  -15.9717    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C01045
HMDB03470

> <Synonyms>
N-Formyl-L-glutamate
N-Formyl-L-glutamic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Formyl-L-glutamate

> <Canonical_Smiles>
OC(=O)CC[C@H](NC=O)C(=O)O

> <MMDid>
1219

> <Molecular_Formula>
C6H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.048074

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   23.4652  -16.0424    0.0000 C   0  0  1  0  0  0
   22.2785  -15.4305    0.0000 C   0  0
   24.6703  -15.4367    0.0000 C   0  0
   23.4714  -17.4947    0.0000 N   0  0
   20.7211  -16.4627    0.0000 C   0  0
   25.8138  -16.1413    0.0000 O   0  0
   24.6703  -14.1203    0.0000 O   0  0
   22.3095  -18.1684    0.0000 C   0  0
   19.5160  -15.8631    0.0000 C   0  0
   19.5407  -14.5590    0.0000 O   0  0
   18.3972  -16.6048    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C01046

> <Synonyms>
N-Methyl-L-glutamate
 N-Methyl-L-glutamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-L-glutamate

> <Canonical_Smiles>
CN[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
1220

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   22.1766  -16.5128    0.0000 C   0  0
   20.8865  -16.0487    0.0000 C   0  0
   23.0409  -15.4387    0.0000 C   0  0
   19.7488  -16.8178    0.0000 C   0  0  1  0  0  0
   24.6360  -15.4260    0.0000 N   0  0
   22.5642  -14.3458    0.0000 O   0  0
   18.4651  -16.3602    0.0000 C   0  0
   19.7679  -18.3049    0.0000 N   0  0
   25.5194  -14.3583    0.0000 C   0  0
   17.3339  -17.1546    0.0000 O   0  0
   18.4651  -15.1338    0.0000 O   0  0
   26.8285  -14.3710    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
M  END
> <Source_Id>
C01047

> <Synonyms>
N5-Ethyl-L-glutamine
 L-Theanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N5-Ethyl-L-glutamine

> <Canonical_Smiles>
CCNC(=O)CC[C@H](N)C(=O)O

> <MMDid>
1221

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    3.2517   -0.2414    0.0000 P   0  0
    2.4241   -0.2448    0.0000 O   0  0
    4.0793   -0.2414    0.0000 O   0  0
    3.2483    0.5897    0.0000 O   0  0
    3.2517   -1.0690    0.0000 O   0  0
    1.0310    0.1448    0.0000 C   0  0
    0.3103   -0.2759    0.0000 C   0  0
   -0.4069    0.1448    0.0000 C   0  0
   -1.1207   -0.2759    0.0000 C   0  0
   -0.4069    0.9690    0.0000 C   0  0
   -1.9793    0.1448    0.0000 C   0  0
   -2.6966   -0.2759    0.0000 C   0  0
   -3.4103    0.1448    0.0000 C   0  0
   -4.1345   -0.2759    0.0000 C   0  0
   -3.4103    0.9690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5   6   7   8   9  10
M  SBL   1  2   5  10
M  SDI   1  4   -1.5655   -0.5000   -1.5655    0.4000
M  SDI   1  4    1.5517    0.4172    1.5517   -0.5000
M  END
> <Source_Id>
C01048

> <Synonyms>
Polyprenyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyprenyl phosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\COP(=O)(O)O)\C)C

> <MMDid>
1222

> <Molecular_Formula>
C10H19O4P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.102097

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   21.1361  -25.8431    0.0000 C   0  0  2  0  0  0
   21.1361  -27.2304    0.0000 C   0  0  1  0  0  0
   19.9296  -25.1493    0.0000 O   0  0
   22.3253  -25.1493    0.0000 O   0  0
   19.9296  -27.9239    0.0000 C   0  0  2  0  0  0
   22.3253  -27.9065    0.0000 N   0  0
   18.7464  -25.8431    0.0000 C   0  0  1  0  0  0
   23.7009  -25.1493    0.0000 P   0  0
   18.7464  -27.2304    0.0000 C   0  0  1  0  0  0
   19.9237  -29.2938    0.0000 O   0  0
   22.3019  -29.3170    0.0000 C   0  0
   17.5572  -25.1493    0.0000 C   0  0
   25.0706  -25.1493    0.0000 O   0  0
   23.7009  -26.5250    0.0000 O   0  0
   23.7009  -23.7796    0.0000 O   0  0
   17.5572  -27.9065    0.0000 O   0  0
   18.7464  -29.9817    0.0000 C   0  0
   23.5143  -29.9641    0.0000 C   0  0
   21.1361  -29.9700    0.0000 O   0  0
   17.5572  -23.7796    0.0000 O   0  0
   26.4463  -25.1493    0.0000 P   0  0
   18.7405  -31.2407    0.0000 C   0  0
   17.5572  -29.2879    0.0000 C   0  0
   27.8162  -25.1552    0.0000 O   0  0
   26.4346  -26.5250    0.0000 O   0  0
   26.4463  -23.7796    0.0000 O   0  0
   17.5105  -32.0683    0.0000 O   0  0
   19.8947  -32.0742    0.0000 O   0  0
   28.1076  -26.4959    0.0000 C   0  0
   29.4133  -26.9097    0.0000 C   0  0  1  0  0  0
   30.5092  -26.1228    0.0000 O   0  0
   29.8621  -28.2213    0.0000 C   0  0  2  0  0  0
   31.6341  -26.9388    0.0000 C   0  0  2  0  0  0
   31.2320  -28.2213    0.0000 C   0  0  2  0  0  0
   29.0578  -29.3346    0.0000 O   0  0
   32.7067  -24.7064    0.0000 N   0  0
   32.0479  -29.3287    0.0000 O   0  0
   31.5234  -24.0010    0.0000 C   0  0
   33.9190  -24.0010    0.0000 C   0  0
   31.5234  -22.6137    0.0000 N   0  0
   30.3342  -24.6772    0.0000 O   0  0
   33.9190  -22.6137    0.0000 C   0  0
   32.7124  -21.9318    0.0000 C   0  0
   32.7124  -20.5562    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 29  1  1
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  1
 34 37  1  6
 36 38  1  0
 36 39  1  0
 38 40  1  0
 38 41  2  0
 39 42  2  0
 40 43  1  0
 43 44  2  0
  7  9  1  0
 33 34  1  0
 42 43  1  0
M  END
> <Source_Id>
C01050

> <Synonyms>
UDP-N-acetylmuramate
 UDP-N-acetylmuramic acid
 UDP-MurNAc

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramate

> <Canonical_Smiles>
CC(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)O

> <MMDid>
1223

> <Molecular_Formula>
C20H31N3O19P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.102706

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   22.1392  -15.4723    0.0000 C   0  0
   22.1392  -16.8693    0.0000 C   0  0
   22.1392  -14.0689    0.0000 C   0  0
   20.7424  -15.4723    0.0000 C   0  0
   23.5428  -15.4723    0.0000 C   0  0
   22.1392  -18.2727    0.0000 C   0  0
   20.7424  -16.8693    0.0000 O   0  0
   23.3561  -13.3671    0.0000 O   0  0
   20.9225  -18.9617    0.0000 O   0  0
   23.3496  -18.9680    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C01053

> <Synonyms>
(R)-4-Dehydropantoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-4-Dehydropantoate

> <Canonical_Smiles>
CC(C)(C=O)C(O)C(=O)O

> <MMDid>
1224

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 31 31  0  0  1  0            999 V2000
   17.4762  -22.7718    0.0000 C   0  0  1  0  0  0
   18.6481  -23.4637    0.0000 C   0  0
   17.5012  -24.0685    0.0000 O   0  0
   17.4762  -21.4001    0.0000 C   0  0
   19.6840  -24.0756    0.0000 C   0  0
   18.6356  -25.2227    0.0000 C   0  0
   18.6481  -20.7207    0.0000 C   0  0
   19.8390  -21.4001    0.0000 C   0  0
   19.8390  -22.7718    0.0000 C   0  0
   19.8265  -19.8354    0.0000 C   0  0
   21.0359  -23.4637    0.0000 C   0  0
   22.2330  -22.7779    0.0000 C   0  0
   22.2905  -21.3940    0.0000 C   0  0
   21.0234  -20.7019    0.0000 C   0  0
   22.2841  -19.9840    0.0000 C   0  0
   21.0110  -19.3179    0.0000 C   0  0
   22.2141  -18.6134    0.0000 C   0  0
   23.4299  -19.3054    0.0000 C   0  0
   23.4237  -20.6894    0.0000 C   0  0
   24.6393  -21.3940    0.0000 C   0  0
   23.4610  -22.0744    0.0000 C   0  0
   25.8550  -20.7082    0.0000 C   0  0
   25.8488  -19.2992    0.0000 C   0  0
   24.6393  -18.6011    0.0000 C   0  0
   24.6581  -17.2293    0.0000 C   0  0
   23.2429  -17.7717    0.0000 C   0  0
   25.8488  -16.4875    0.0000 C   0  0
   27.0770  -17.1858    0.0000 C   0  0
   27.1019  -18.5885    0.0000 C   0  0
   27.1019  -19.8977    0.0000 C   0  0
   28.2802  -17.7717    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  2  3  1  0
M  END
> <Source_Id>
C01054

> <Synonyms>
(S)-2,3-Epoxysqualene
 Squalene 2,3-epoxide
 Squalene 2,3-oxide
 (S)-Squalene-2,3-epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-2,3-Epoxysqualene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CC[C@@H]1OC1(C)C)\C)\C)C

> <MMDid>
1225

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   23.4084  -15.6545    0.0000 C   0  0  1  0  0  0
   22.2400  -16.3381    0.0000 C   0  0
   24.6512  -16.2076    0.0000 N   0  0
   23.4643  -14.2625    0.0000 C   0  0
   21.0531  -15.6608    0.0000 C   0  0
   22.2400  -17.7054    0.0000 C   0  0
   25.5462  -15.1946    0.0000 C   0  0
   25.2263  -17.8512    0.0000 C   0  0
   24.8750  -14.0325    0.0000 C   0  0
   19.8847  -16.3381    0.0000 C   0  0
   21.0531  -18.3951    0.0000 N   0  0
   19.8847  -17.7054    0.0000 C   0  0
   18.7103  -18.3766    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
  7  9  1  0
 11 12  2  0
M  END
> <Source_Id>
C01056

> <Synonyms>
(S)-6-Hydroxynicotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-6-Hydroxynicotine

> <Canonical_Smiles>
CN1CCC[C@H]1c2ccc(O)nc2

> <MMDid>
1226

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   20.9115  -16.8734    0.0000 C   0  0
   22.1137  -17.5832    0.0000 C   0  0
   20.9115  -15.4666    0.0000 C   0  0
   19.7028  -17.5640    0.0000 O   0  0
   23.3350  -16.8734    0.0000 C   0  0
   22.1137  -14.7695    0.0000 N   0  0
   23.3350  -15.4666    0.0000 C   0  0
   24.5372  -14.7695    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  7  1  0
M  END
> <Source_Id>
C01059

> <Synonyms>
2,5-Dihydroxypyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dihydroxypyridine

> <Canonical_Smiles>
Oc1ccc(O)nc1

> <MMDid>
1227

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.0931    0.2793    0.0000 C   0  0
    0.0931   -0.5517    0.0000 C   0  0
    0.8138    0.6931    0.0000 C   0  0
   -0.6207    0.6862    0.0000 C   0  0
    0.8138   -0.9655    0.0000 C   0  0
    1.5310    0.2793    0.0000 C   0  0
   -1.3379    0.2759    0.0000 C   0  0  1  0  0  0
    1.5310   -0.5517    0.0000 C   0  0
    0.8138   -1.7966    0.0000 I   0  0
    2.2483    0.6897    0.0000 I   0  0
   -2.0586    0.6862    0.0000 C   0  0
   -1.3379   -0.5552    0.0000 N   0  0
    2.2483   -0.9655    0.0000 O   0  0
   -2.7759    0.2759    0.0000 O   0  0
   -2.0586    1.5172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  6
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C01060
HMDB03474

> <Synonyms>
3,5-Diiodo-L-tyrosine
 3,5-Diiodotyrosine
 L-Diiodotyrosine
3,5-Diiodo-L-tyrosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,5-Diiodo-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

> <MMDid>
1228

> <Molecular_Formula>
C9H9I2NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.86718

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -0.1517    0.8552    0.0000 C   0  0
    0.5621    0.4414    0.0000 C   0  0
   -0.1517    1.6793    0.0000 C   0  0
   -0.8690    0.4414    0.0000 O   0  0
    0.5621   -0.3828    0.0000 C   0  0
    0.5621    2.0931    0.0000 C   0  0
   -0.1517   -0.7966    0.0000 C   0  0
    1.2759   -0.7966    0.0000 O   0  0
    1.2759    1.6793    0.0000 O   0  0
    0.5621    2.9172    0.0000 O   0  0
   -0.1517   -1.6207    0.0000 C   0  0
   -0.8690   -2.0345    0.0000 C   0  0
   -1.5828   -1.6207    0.0000 O   0  0
   -0.8690   -2.8586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C01061
HMDB01268
HMDB02052
C01061

> <Synonyms>
4-Fumarylacetoacetate
 4-Fumarylacetoacetic acid
 Fumarylacetoacetate
4-Fumarylacetoacetic acid
Maleylacetoacetic acid
4-Fumarylacetoacetate

> <Source>
KEGG_Compound
HMDB
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Fumarylacetoacetate

> <Canonical_Smiles>
OC(=O)CC(=O)CC(=O)\C=C\C(=O)O

> <MMDid>
1229

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   21.9334  -15.5232    0.0000 C   0  0
   21.9334  -16.9193    0.0000 C   0  0
   21.9334  -14.1207    0.0000 C   0  0
   20.6733  -15.4911    0.0000 O   0  0
   21.9334  -18.3220    0.0000 C   0  0
   23.4719  -16.9636    0.0000 O   0  0
   21.9334  -12.7247    0.0000 C   0  0
   23.3296  -14.1207    0.0000 O   0  0
   21.9334  -19.7180    0.0000 C   0  0
   23.4719  -18.3597    0.0000 O   0  0
   20.7239  -12.0234    0.0000 O   0  0
   23.1430  -12.0234    0.0000 O   0  0
   20.9298  -20.3870    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C01062
5-DEHYDROGLUCONATE
CPD-3620
D-TAGATURONATE

> <Synonyms>
5-Dehydro-D-gluconate
 5-Dehydrogluconate
5-ketogluconate
5-keto-D-gluconic acid
D-tagaturonate

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Dehydro-D-gluconate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(O)C(=O)O

> <MMDid>
1230

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   -0.2069    1.8724    0.0000 N   0  0
   -0.7759    1.7207    0.0000 C   0  0  2  0  0  0
    0.2586    1.5000    0.0000 C   0  0
    0.0103    2.4241    0.0000 C   0  0
   -1.2552    2.0655    0.0000 O   0  0
   -0.9552    1.1655    0.0000 C   0  0  1  0  0  0
    0.7586    1.8241    0.0000 C   0  0
    0.2897    0.9103    0.0000 N   0  0
    0.6034    2.3966    0.0000 N   0  0
   -1.7379    1.7241    0.0000 C   0  0  1  0  0  0
   -1.5552    1.1655    0.0000 C   0  0  1  0  0  0
   -0.6000    0.6931    0.0000 O   0  0
    1.2931    1.5586    0.0000 C   0  0
    0.8276    0.6414    0.0000 C   0  0
   -2.2931    1.9000    0.0000 C   0  0
   -1.8483    0.7448    0.0000 O   0  0
    1.3241    0.9690    0.0000 N   0  0
    1.8035    1.8552    0.0000 N   0  0
   -3.0862    1.5172    0.0000 O   0  0
   -2.4724    0.7448    0.0000 P   0  0
   -4.0724    1.0966    0.0000 P   0  0
   -3.0517    0.7310    0.0000 O   0  0
   -2.4793    0.1586    0.0000 O   0  0
   -2.4517    1.4621    0.0000 O   0  0
   -4.0793   -0.0966    0.0000 O   0  0
   -4.0828    1.6759    0.0000 O   0  0
   -4.6655    1.1069    0.0000 O   0  0
   -4.0793   -1.3103    0.0000 P   0  0
   -3.4345   -1.3103    0.0000 O   0  0
   -4.0793   -1.9483    0.0000 O   0  0
   -4.6586   -1.3103    0.0000 O   0  0
   -2.8828   -0.9862    0.0000 C   0  0
   -2.3310   -1.3035    0.0000 C   0  0
   -1.7759   -0.9828    0.0000 C   0  0
   -2.3310   -1.9448    0.0000 C   0  0
   -2.3379   -0.6655    0.0000 C   0  0
   -1.2621   -1.2793    0.0000 C   0  0
   -1.7828   -0.3414    0.0000 O   0  0
   -0.7103   -0.9552    0.0000 N   0  0
   -1.2655   -1.9172    0.0000 O   0  0
   -0.1621   -1.2793    0.0000 C   0  0
    0.3931   -0.9517    0.0000 C   0  0
    0.9448   -1.2724    0.0000 C   0  0
    1.5000   -0.9517    0.0000 N   0  0
    0.9379   -1.9138    0.0000 O   0  0
    2.0552   -1.2690    0.0000 C   0  0
    2.6034   -0.9448    0.0000 C   0  0
    3.1552   -1.2655    0.0000 S   0  0
    3.7103   -0.9414    0.0000 C   0  0
    4.2586   -1.2655    0.0000 C   0  0
    3.7069   -0.3069    0.0000 O   0  0
    4.8172   -0.9379    0.0000 C   0  0
    5.3759   -1.2655    0.0000 C   0  0
    5.9310   -0.9379    0.0000 C   0  0
    6.4897   -1.2655    0.0000 C   0  0
    7.0483   -0.9379    0.0000 C   0  0
    7.6103   -1.2655    0.0000 O   0  0
    7.0483   -0.2931    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C01063

> <Synonyms>
6-Carboxyhexanoyl-CoA
 Pimeloyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Carboxyhexanoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O

> <MMDid>
1231

> <Molecular_Formula>
C28H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.17821

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   22.7551  -16.1289    0.0000 C   0  0
   22.7551  -17.5366    0.0000 C   0  0
   21.5329  -15.4313    0.0000 C   0  0
   21.5329  -18.2470    0.0000 C   0  0
   23.9581  -18.2277    0.0000 O   0  0
   20.3298  -16.1289    0.0000 C   0  0
   21.5264  -14.1129    0.0000 O   0  0
   20.3298  -17.5366    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  8  1  0
M  END
> <Source_Id>
C01066
CYCLOHEXANE-13-DIONE

> <Synonyms>
Cyclohexane-1,3-dione
 1,3-Cyclohexanedione
 Dihydroresorcinol
cyclohexane-1,3-dione

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyclohexane-1,3-dione

> <Canonical_Smiles>
O=C1CCCC(=O)C1

> <MMDid>
1232

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.1055  -15.2353    0.0000 S   0  0
   20.5144  -15.2353    0.0000 O   0  0
   19.0992  -16.7078    0.0000 O   0  0
   19.0992  -13.7695    0.0000 O   0  0
   17.7032  -15.2290    0.0000 O   0  0
   21.6522  -14.3283    0.0000 C   0  0
   22.8487  -15.0295    0.0000 C   0  0  2  0  0  0
   22.8487  -16.4319    0.0000 C   0  0  1  0  0  0
   24.0645  -14.3283    0.0000 O   0  0
   24.0645  -17.1266    0.0000 C   0  0  1  0  0  0
   21.6522  -17.1266    0.0000 O   0  0
   25.2868  -15.0295    0.0000 C   0  0  1  0  0  0
   25.2868  -16.4319    0.0000 C   0  0  2  0  0  0
   24.0645  -18.5291    0.0000 O   0  0
   26.4963  -14.3283    0.0000 O   0  0
   26.4963  -17.1266    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  6
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C01067

> <Synonyms>
D-Galactose 6-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactose 6-sulfate

> <Canonical_Smiles>
O[C@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1233

> <Molecular_Formula>
C6H12O9S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.020206

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   23.4374  -15.4518    0.0000 C   0  0
   23.4374  -16.8556    0.0000 C   0  0
   23.4374  -14.0543    0.0000 C   0  0
   24.7649  -15.4518    0.0000 O   0  0
   23.4374  -18.2531    0.0000 C   0  0
   24.7649  -16.8556    0.0000 O   0  0
   23.4374  -12.6505    0.0000 C   0  0
   24.7649  -14.0543    0.0000 O   0  0
   22.2266  -18.9551    0.0000 O   0  0
   24.6481  -11.9550    0.0000 O   0  0
   20.8228  -18.9422    0.0000 P   0  0
   19.4190  -18.9422    0.0000 O   0  0
   20.7592  -17.3984    0.0000 O   0  0
   20.8165  -20.4097    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C01068
DB02053
DB02630
DB03745

> <Synonyms>
D-Ribitol 5-phosphate
 Ribitol 5-phosphate
 L-Ribitol 1-phosphate
Ribose-5-Phosphate
L-Xylitol 5-Phosphate
Arabinose-5-Phosphate

> <Source>
KEGG_Compound
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
D-Ribitol 5-phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
1234

> <Molecular_Formula>
C5H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.034807

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.5931   -0.1862    0.0000 C   0  0  1  0  0  0
    1.2862   -0.5828    0.0000 C   0  0  1  0  0  0
   -0.0931   -0.5793    0.0000 O   0  0
    0.5828    0.6793    0.0000 S   0  0
    1.2828   -1.3828    0.0000 C   0  0  2  0  0  0
    1.9724   -0.1931    0.0000 O   0  0
   -0.0931   -1.3793    0.0000 C   0  0  1  0  0  0
    0.5897    1.4759    0.0000 C   0  0
    0.5897   -1.7828    0.0000 C   0  0  1  0  0  0
    1.9690   -1.7897    0.0000 O   0  0
   -0.7862   -1.7931    0.0000 C   0  0
   -0.1655    1.9069    0.0000 C   0  0
    1.2793    1.8759    0.0000 N   0  0
    0.5828   -2.5724    0.0000 O   0  0
   -1.4862   -1.3966    0.0000 O   0  0
   -0.9207    1.4793    0.0000 C   0  0
    1.9759    1.4793    0.0000 O   0  0
   -0.9172    0.6034    0.0000 C   0  0
   -1.6828    1.9103    0.0000 C   0  0
   -1.6759    0.1621    0.0000 C   0  0
   -2.4448    1.4724    0.0000 C   0  0
   -2.4414    0.5966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 11 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
  7  9  1  0
 21 22  2  0
M  END
> <Source_Id>
C01069

> <Synonyms>
Desulfoglucotropeolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desulfoglucotropeolin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/O)\Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1235

> <Molecular_Formula>
C14H19NO6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.09331

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   21.0088  -13.6670    0.0000 C   0  0
   21.0026  -15.2140    0.0000 C   0  0
   22.2337  -13.0294    0.0000 O   0  0
   19.8471  -12.9220    0.0000 O   0  0
   22.1074  -15.7759    0.0000 C   0  0
   22.1011  -17.3036    0.0000 N   0  0
   23.2059  -17.8846    0.0000 C   0  0
   23.2697  -19.5335    0.0000 C   0  0
   24.3803  -17.2537    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C01073

> <Synonyms>
N-Acetyl-beta-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-beta-alanine

> <Canonical_Smiles>
CC(=O)NCCC(=O)O

> <MMDid>
1236

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   23.1286  -15.0242    0.0000 C   0  0  2  0  0  0
   21.9524  -15.6928    0.0000 C   0  0  2  0  0  0
   23.1286  -13.6684    0.0000 C   0  0  1  0  0  0
   24.2988  -15.6928    0.0000 N   0  0
   20.7885  -15.0242    0.0000 C   0  0  1  0  0  0
   21.9524  -17.0363    0.0000 O   0  0
   21.9524  -12.9998    0.0000 O   0  0
   24.2988  -12.9998    0.0000 O   0  0
   24.2988  -18.0226    0.0000 S   0  0
   20.7885  -13.6684    0.0000 C   0  0  2  0  0  0
   19.6307  -15.6928    0.0000 O   0  0
   25.5164  -18.0226    0.0000 O   0  0
   23.0190  -18.0163    0.0000 O   0  0
   24.2925  -19.5059    0.0000 O   0  0
   19.6307  -12.9998    0.0000 C   0  0
   18.6030  -13.8666    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
  9 14  2  0
 10 15  1  1
 15 16  1  0
  7 10  1  0
M  END
> <Source_Id>
C01075

> <Synonyms>
N-Sulfo-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Sulfo-D-glucosamine

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O

> <MMDid>
1237

> <Molecular_Formula>
C6H13NO8S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.03619

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   -0.2586    0.3000    0.0000 C   0  0
   -0.9793   -0.1138    0.0000 C   0  0  1  0  0  0
    0.4552   -0.1138    0.0000 C   0  0
   -1.6965    0.3000    0.0000 C   0  0
   -0.9793   -0.9414    0.0000 N   0  0
    1.1724    0.3000    0.0000 O   0  0
   -2.4138   -0.1138    0.0000 O   0  0
   -1.6965    1.1310    0.0000 O   0  0
    1.8931   -0.1138    0.0000 C   0  0
    2.6103    0.3000    0.0000 C   0  0
    1.8931   -0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C01077

> <Synonyms>
O-Acetyl-L-homoserine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Acetyl-L-homoserine

> <Canonical_Smiles>
CC(=O)OCC[C@H](N)C(=O)O

> <MMDid>
1238

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    9.7542  -12.4292    0.0000 C   0  0
    9.7542  -13.2542    0.0000 C   0  0
   10.4704  -13.6667    0.0000 C   0  0
   10.4704  -12.0167    0.0000 C   0  0
   11.1824  -12.4292    0.0000 C   0  0
   11.1788  -13.2542    0.0000 C   0  0
   11.8915  -13.6697    0.0000 N   0  0
   11.8986  -12.0197    0.0000 C   0  0
   12.6113  -12.4353    0.0000 C   0  0
   12.6038  -13.2581    0.0000 C   0  0
   13.3127  -13.6760    0.0000 N   0  0
   14.0290  -13.2710    0.0000 C   0  0
   14.0365  -12.4482    0.0000 N   0  0
   13.3276  -12.0303    0.0000 C   0  0
    9.0399  -13.6670    0.0000 O   0  0
   13.3351  -11.2053    0.0000 O   0  0
   14.7397  -13.6900    0.0000 O   0  0
   11.4792  -14.3792    0.0000 C   0  0
   11.8917  -15.0917    0.0000 C   0  0
   11.8875  -15.9167    0.0000 C   0  0
   11.8833  -16.7417    0.0000 C   0  0
   11.8792  -17.5667    0.0000 C   0  0
   12.7167  -15.0917    0.0000 O   0  0
   12.7125  -15.9167    0.0000 O   0  0
   12.7083  -16.7417    0.0000 O   0  0
   12.5915  -17.9828    0.0000 O   0  0
   13.4125  -17.9792    0.0000 P   0  0
   14.2375  -17.9792    0.0000 O   0  0
   13.4083  -17.1542    0.0000 O   0  0
   13.4083  -18.8042    0.0000 O   0  0
   14.9583  -17.5625    0.0000 C   0  0  2  0  0  0
   15.6792  -17.9792    0.0000 C   0  0
   16.4000  -17.5625    0.0000 N   0  0
   17.1208  -17.9792    0.0000 C   0  0  2  0  0  0
   17.8417  -17.5625    0.0000 C   0  0
   18.5625  -17.9792    0.0000 C   0  0
   19.2833  -17.5625    0.0000 C   0  0
   20.0042  -17.9792    0.0000 N   0  0
   20.7250  -17.5625    0.0000 C   0  0  1  0  0  0
   21.4458  -17.9792    0.0000 C   0  0
   14.9583  -16.7375    0.0000 C   0  0
   15.6750  -18.8042    0.0000 O   0  0
   17.1167  -18.8042    0.0000 C   0  0
   16.4001  -19.2131    0.0000 O   0  0
   17.8290  -19.2203    0.0000 O   0  0
   19.2792  -16.7375    0.0000 O   0  0
   20.7250  -16.7375    0.0000 C   0  0
   21.4395  -16.3250    0.0000 O   0  0
   20.0105  -16.3250    0.0000 O   0  0
   22.1605  -17.5670    0.0000 C   0  0
   22.8748  -17.9799    0.0000 C   0  0
   23.5895  -17.5678    0.0000 O   0  0
   22.8744  -18.8049    0.0000 O   0  0
  9 10  2  0
 22 26  1  0
 10 11  1  0
 26 27  1  0
 11 12  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 13 14  1  0
 27 30  1  0
 14  9  1  0
 28 31  1  0
  5  6  2  0
 31 32  1  0
  2 15  1  0
 32 33  1  0
  6  7  1  0
 33 34  1  0
 14 16  2  0
 34 35  1  0
  7 10  1  0
 35 36  1  0
 12 17  2  0
 36 37  1  0
  9  8  1  0
 37 38  1  0
  7 18  1  0
 38 39  1  0
  8  5  1  0
 39 40  1  0
 18 19  1  0
 31 41  1  1
  5  4  1  0
 32 42  2  0
 19 20  1  0
 34 43  1  6
  4  1  2  0
 43 44  2  0
 20 21  1  0
 43 45  1  0
 37 46  2  0
 21 22  1  0
 39 47  1  6
  1  2  1  0
 47 48  1  0
 19 23  1  0
 47 49  2  0
  2  3  2  0
 40 50  1  0
 20 24  1  0
 50 51  1  0
  3  6  1  0
 51 52  1  0
 21 25  1  0
 51 53  2  0
M  END
> <Source_Id>
C01080

> <Synonyms>
Reduced coenzyme F420

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Reduced coenzyme F420

> <Canonical_Smiles>
C[C@H](OP(=O)(O)OCC(O)C(O)C(O)CN1C2=C(Cc3ccc(O)cc13)C(=O)NC(=O)N2)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
1239

> <Molecular_Formula>
C29H38N5O18P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.194952

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    0.7138    0.4172    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    1.4345    0.0000    0.0000 O   0  0
    0.7138    1.2448    0.0000 C   0  0  1  0  0  0
   -0.7138   -0.4172    0.0000 C   0  0  1  0  0  0
    2.1483    0.4172    0.0000 C   0  0  1  0  0  0
    1.4345    1.6552    0.0000 C   0  0  2  0  0  0
    0.0000    1.6552    0.0000 O   0  0
   -1.4345    0.0000    0.0000 O   0  0
   -0.7138   -1.2448    0.0000 C   0  0  1  0  0  0
    2.1483    1.2448    0.0000 C   0  0  2  0  0  0
    2.8655    0.0000    0.0000 C   0  0
    1.4345    2.4828    0.0000 O   0  0
   -2.1483   -0.4172    0.0000 C   0  0  1  0  0  0
   -1.4345   -1.6552    0.0000 C   0  0  2  0  0  0
    0.0000   -1.6552    0.0000 O   0  0
    2.8655    1.6552    0.0000 O   0  0
    3.4931    0.5379    0.0000 O   0  0
   -2.1483   -1.2448    0.0000 C   0  0  2  0  0  0
   -2.8655    0.0000    0.0000 C   0  0
   -1.4345   -2.4828    0.0000 O   0  0
   -2.8655   -1.6552    0.0000 O   0  0
   -3.4931   -0.5414    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 10 16  1  6
 11 17  1  6
 12 18  1  0
 14 19  1  0
 14 20  1  1
 15 21  1  1
 19 22  1  6
 20 23  1  0
  7 11  1  0
 15 19  1  0
M  END
> <Source_Id>
C01083
HMDB00975
C01083

> <Synonyms>
alpha,alpha-Trehalose
 alpha,alpha'-Trehalose
 Trehalose
Trehalose
alpha,alpha-Trehalose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
alpha,alpha-Trehalose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1240

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.3536  -15.8210    0.0000 C   0  0  2  0  0  0
   22.1378  -16.5223    0.0000 C   0  0
   24.5630  -16.5223    0.0000 C   0  0
   23.3536  -14.3487    0.0000 O   0  0
   20.9284  -15.8210    0.0000 C   0  0
   24.5565  -17.9883    0.0000 O   0  0
   25.7025  -15.8147    0.0000 O   0  0
   19.7126  -16.5223    0.0000 C   0  0
   18.5031  -15.8147    0.0000 O   0  0
   19.7189  -17.9883    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C01087
C02911
HMDB00606

> <Synonyms>
(R)-2-Hydroxyglutarate
(R)-Hydroxyglutarate
D-2-Hydroxyglutaric acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-2-Hydroxyglutarate

> <Canonical_Smiles>
O[C@H](CCC(=O)O)C(=O)O

> <MMDid>
1241

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   22.8229  -15.6509    0.0000 C   0  0
   21.6201  -16.3447    0.0000 C   0  0  2  0  0  0
   24.0194  -16.3447    0.0000 C   0  0
   23.6820  -14.5117    0.0000 C   0  0
   22.1229  -14.4609    0.0000 C   0  0
   20.4237  -15.6509    0.0000 C   0  0
   21.6201  -18.0056    0.0000 O   0  0
   24.0131  -18.0056    0.0000 O   0  0
   25.0760  -15.7146    0.0000 O   0  0
   19.6984  -14.4734    0.0000 O   0  0
   19.2274  -16.3447    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
C01088

> <Synonyms>
(R)-3,3-Dimethylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-3,3-Dimethylmalate

> <Canonical_Smiles>
CC(C)([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
1242

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   -0.6586   -0.0310    0.0000 C   0  0  1  0  0  0
   -0.0069   -0.5276    0.0000 C   0  0
   -1.2586   -0.5655    0.0000 C   0  0
   -0.6897    0.8414    0.0000 O   0  0
    0.6414   -0.0310    0.0000 C   0  0
    1.2931   -0.4897    0.0000 O   0  0
    0.6793    0.8069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C01089
HMDB00011
LMFA01050243

> <Synonyms>
(R)-3-Hydroxybutanoate
 (R)-3-Hydroxybutanoic acid
 (R)-3-Hydroxybutyric acid
(R)-3-Hydroxybutyric acid
LMFA01050243

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxybutanoate

> <Canonical_Smiles>
C[C@@H](O)CC(=O)O

> <MMDid>
1243

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.7858  -16.8815    0.0000 C   0  0
   21.5676  -16.1835    0.0000 C   0  0
   24.0107  -16.1708    0.0000 C   0  0
   22.8112  -18.3219    0.0000 C   0  0
   20.3555  -16.8942    0.0000 C   0  0
   21.5803  -14.6922    0.0000 C   0  0
   24.0107  -14.7557    0.0000 C   0  0
   25.3494  -16.6024    0.0000 C   0  0
   21.5739  -18.9882    0.0000 C   0  0
   20.3555  -18.2902    0.0000 C   0  0
   19.1435  -16.2025    0.0000 C   0  0
   20.3619  -15.5107    0.0000 C   0  0
   22.7796  -14.0577    0.0000 C   0  0
   25.3621  -14.3242    0.0000 C   0  0
   24.0042  -13.4424    0.0000 C   0  0
   26.1744  -15.4791    0.0000 C   0  0  2  0  0  0
   19.1435  -18.9947    0.0000 C   0  0
   17.9505  -16.8942    0.0000 C   0  0
   27.5577  -15.4918    0.0000 O   0  0
   17.9505  -18.2902    0.0000 C   0  0
   16.7512  -18.9755    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 16 19  1  6
 17 20  1  0
 20 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C01090

> <Synonyms>
16alpha-Hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Hydroxysteroid

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1C[C@@H](O)C2

> <MMDid>
1244

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    8.3016   -7.6210    0.0000 C   0  0  2  0  0  0
    8.9755   -7.2208    0.0000 C   0  0  2  0  0  0
    8.3016   -8.4129    0.0000 C   0  0  2  0  0  0
    6.9253   -7.6210    0.0000 C   0  0
    7.7290   -6.9763    0.0000 C   0  0
    9.6848   -7.6176    0.0000 C   0  0  2  0  0  0
    8.9790   -6.4599    0.0000 N   0  0
    8.9970   -8.8165    0.0000 C   0  0  2  0  0  0
    7.6138   -8.8165    0.0000 N   0  0
    6.9253   -8.4129    0.0000 C   0  0
    6.2375   -7.2277    0.0000 C   0  0
    8.1642   -6.3230    0.0000 C   0  0
    9.6883   -8.4164    0.0000 C   0  0  2  0  0  0
   10.3802   -7.2105    0.0000 C   0  0
   10.3595   -8.0066    0.0000 C   0  0
    9.6779   -6.0081    0.0000 C   0  0
    9.3792   -9.4905    0.0000 C   0  0
    8.4023   -9.8279    0.0000 O   0  0
    7.2867   -9.7582    0.0000 C   0  0
    6.2375   -8.8199    0.0000 C   0  0
    5.5559   -7.6210    0.0000 C   0  0
   10.3595   -8.7883    0.0000 O   0  0
   10.3836   -6.4040    0.0000 C   0  0
   11.0404   -7.6141    0.0000 C   0  0
   10.1642   -9.4940    0.0000 O   0  0
    8.9866  -10.1645    0.0000 O   0  0
    5.5559   -8.4129    0.0000 C   0  0
   10.5574  -10.1790    0.0000 C   0  0
    4.8750   -8.8061    0.0000 O   0  0
    4.1934   -8.4095    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  0
 11 21  2  0
 13 22  1  1
 14 23  2  0
 15 24  1  0
 17 25  1  0
 17 26  2  0
 20 27  2  0
 25 28  1  0
 27 29  1  0
 29 30  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 23  1  0
 21 27  1  0
M  END
> <Source_Id>
C01091

> <Synonyms>
Deacetylvindoline
 17-O-Deacetylvindoline
 Desacetylvindoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deacetylvindoline

> <Canonical_Smiles>
CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]2O)C(=O)OC

> <MMDid>
1245

> <Molecular_Formula>
C23H30N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.215473

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   24.4199  -14.7328    0.0000 C   0  0  1  0  0  0
   24.4199  -13.3952    0.0000 C   0  0  2  0  0  0
   22.8417  -16.0028    0.0000 O   0  0
   25.5850  -15.4048    0.0000 C   0  0  1  0  0  0
   25.5850  -12.7231    0.0000 O   0  0
   23.2732  -12.7231    0.0000 C   0  0
   20.7950  -16.3417    0.0000 C   0  0  2  0  0  0
   26.7563  -14.7328    0.0000 C   0  0  2  0  0  0
   25.5850  -16.8126    0.0000 O   0  0
   26.7563  -13.3952    0.0000 C   0  0
   22.2499  -13.5863    0.0000 O   0  0
   19.6237  -15.6699    0.0000 O   0  0
   20.7950  -17.6795    0.0000 C   0  0  1  0  0  0
   27.9151  -15.4048    0.0000 O   0  0
   27.8451  -12.7931    0.0000 O   0  0
   18.4647  -16.3417    0.0000 C   0  0  1  0  0  0
   19.6237  -18.3576    0.0000 C   0  0  2  0  0  0
   21.9601  -18.3576    0.0000 O   0  0
   18.4647  -17.6795    0.0000 C   0  0  2  0  0  0
   17.3182  -15.6760    0.0000 C   0  0
   19.6237  -19.7654    0.0000 O   0  0
   17.3182  -18.3576    0.0000 O   0  0
   16.2886  -16.5391    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C01093

> <Synonyms>
Cellobiono-1,5-lactone
 Cellobiose-1,5-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cellobiono-1,5-lactone

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1246

> <Molecular_Formula>
C12H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.100565

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   21.8368  -15.8996    0.0000 C   0  0  3  0  0  0
   21.4181  -17.2066    0.0000 C   0  0  2  0  0  0
   20.6713  -15.0689    0.0000 O   0  0
   23.1719  -14.6980    0.0000 C   0  0
   23.1180  -16.3696    0.0000 O   0  0
   20.0017  -17.2066    0.0000 C   0  0  1  0  0  0
   22.2423  -18.3527    0.0000 O   0  0
   19.5447  -15.8802    0.0000 C   0  0  1  0  0  0
   24.6631  -15.1376    0.0000 O   0  0
   19.1905  -18.3590    0.0000 O   0  0
   18.2182  -15.4553    0.0000 C   0  0
   26.0601  -15.1376    0.0000 P   0  0
   17.3685  -16.5821    0.0000 O   0  0
   27.4573  -15.1376    0.0000 O   0  0
   26.0601  -13.7404    0.0000 O   0  0
   26.0537  -16.5411    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  4
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  6
  8 11  1  1
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
  6  8  1  0
M  END
> <Source_Id>
C01094
C02976
C05000

> <Synonyms>
D-Fructose 1-phosphate
Fructose 1-phosphate
Fructose 1-phosphate(furanose)

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Fructose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
1247

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   24.2401  -15.3483    0.0000 C   0  0  1  0  0  0
   24.6840  -16.6860    0.0000 C   0  0  2  0  0  0
   22.9153  -14.9366    0.0000 C   0  0
   25.3721  -14.5379    0.0000 O   0  0
   26.1053  -16.6860    0.0000 C   0  0  2  0  0  0
   23.8800  -17.8245    0.0000 O   0  0
   22.0728  -16.0492    0.0000 O   0  0
   26.5298  -15.3740    0.0000 C   0  0  2  0  0  0
   26.9351  -17.8116    0.0000 O   0  0
   20.6706  -16.0429    0.0000 P   0  0
   27.8612  -14.9495    0.0000 O   0  0
   19.2685  -16.0429    0.0000 O   0  0
   20.6706  -17.5086    0.0000 O   0  0
   20.6642  -14.6408    0.0000 O   0  0
   17.8728  -16.0429    0.0000 P   0  0
   17.8728  -17.5086    0.0000 O   0  0
   16.4708  -16.0429    0.0000 O   0  0
   17.8728  -14.6408    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  0
  8 11  1  1
 10 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
  5  8  1  0
M  END
> <Source_Id>
C01095

> <Synonyms>
D-Ribose 5-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ribose 5-diphosphate

> <Canonical_Smiles>
O[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
1248

> <Molecular_Formula>
C5H12O11P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.985489

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.5618  -15.4048    0.0000 C   0  0  1  0  0  0
   23.7091  -14.5721    0.0000 O   0  0
   22.9946  -16.7686    0.0000 C   0  0  1  0  0  0
   21.2046  -14.9589    0.0000 C   0  0
   24.8698  -15.4048    0.0000 C   0  0
   24.4239  -16.7686    0.0000 C   0  0  1  0  0  0
   22.1487  -17.9160    0.0000 O   0  0
   20.1425  -15.9096    0.0000 O   0  0
   25.6172  -14.4059    0.0000 C   0  0
   26.0652  -15.7678    0.0000 O   0  0
   25.2632  -17.9226    0.0000 O   0  0
   18.7130  -15.9031    0.0000 P   0  0
   26.9438  -14.5479    0.0000 O   0  0
   17.2904  -15.9031    0.0000 O   0  0
   18.7197  -14.4103    0.0000 O   0  0
   18.7130  -17.3324    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  1
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
  5  6  1  0
M  END
> <Source_Id>
C01097
HMDB06873

> <Synonyms>
D-Tagatose 6-phosphate
D-Tagatose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Tagatose 6-phosphate

> <Canonical_Smiles>
OCC1(O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
1249

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   24.5481  -14.8043    0.0000 P   0  0
   23.1555  -14.7407    0.0000 O   0  0
   25.9405  -14.8043    0.0000 O   0  0
   24.5481  -13.3418    0.0000 O   0  0
   24.5481  -16.2033    0.0000 O   0  0
   21.9491  -15.4402    0.0000 C   0  0  1  0  0  0
   21.9491  -16.8520    0.0000 C   0  0  2  0  0  0
   20.7234  -14.7472    0.0000 O   0  0
   20.7234  -17.5644    0.0000 C   0  0  1  0  0  0
   23.1555  -17.5515    0.0000 O   0  0
   19.5169  -15.4402    0.0000 C   0  0  2  0  0  0
   19.5169  -16.8520    0.0000 C   0  0  1  0  0  0
   20.7171  -18.9633    0.0000 O   0  0
   18.3041  -14.7472    0.0000 C   0  0
   18.3041  -17.5450    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
  9 13  1  6
 11 14  1  6
 12 15  1  6
 11 12  1  0
M  END
> <Source_Id>
C01099
C02985

> <Synonyms>
L-Fuculose 1-phosphate
L-Fucose 1-phosphate
 6-Deoxy-L-galactose 1-phosphate
 beta-L-Fucose 1-phosphate

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-Fuculose 1-phosphate

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
1250

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    6.3565   -5.8176    0.0000 C   0  0
    5.6572   -5.4182    0.0000 C   0  0
    6.3565   -6.5513    0.0000 C   0  0
    7.6309   -5.8176    0.0000 N   0  0
    4.9544   -5.8176    0.0000 C   0  0  1  0  0  0
    6.9902   -6.9203    0.0000 N   0  0
    7.6309   -6.5513    0.0000 C   0  0
    4.2544   -5.4182    0.0000 C   0  0
    3.5517   -5.8176    0.0000 O   0  0
    2.7292   -5.8167    0.0000 P   0  0
    2.7250   -4.9958    0.0000 O   0  0
    1.9083   -5.8167    0.0000 O   0  0
    2.7250   -6.6375    0.0000 O   0  0
    4.9527   -6.6384    0.0000 N   0  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  6  7  1  0
  9 10  1  0
  1  2  1  0
 10 11  1  0
  1  3  2  0
 10 12  1  0
  1  4  1  0
 10 13  2  0
  2  5  1  0
  5 14  1  6
M  END
> <Source_Id>
C01100

> <Synonyms>
L-Histidinol phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Histidinol phosphate

> <Canonical_Smiles>
N[C@H](COP(=O)(O)O)Cc1c[nH]cn1

> <MMDid>
1251

> <Molecular_Formula>
C6H12N3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.056544

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   24.5910  -17.2252    0.0000 P   0  0
   23.1937  -17.2316    0.0000 O   0  0
   25.9947  -17.2252    0.0000 O   0  0
   24.5910  -15.7579    0.0000 O   0  0
   24.5974  -18.6289    0.0000 O   0  0
   23.1937  -15.8344    0.0000 C   0  0
   21.9767  -15.1325    0.0000 C   0  0
   20.7661  -15.8344    0.0000 C   0  0  1  0  0  0
   19.5555  -15.1325    0.0000 C   0  0
   20.7661  -17.2316    0.0000 N   0  0
   18.3449  -15.8408    0.0000 O   0  0
   19.5555  -13.8751    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C01102
HMDB03484

> <Synonyms>
O-Phospho-L-homoserine
O-Phosphohomoserine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
O-Phospho-L-homoserine

> <Canonical_Smiles>
N[C@@H](CCOP(=O)(O)O)C(=O)O

> <MMDid>
1252

> <Molecular_Formula>
C4H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.024576

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   22.9176  -18.0836    0.0000 C   0  0  2  0  0  0
   24.2702  -15.9741    0.0000 N   0  0
   21.8195  -17.2955    0.0000 O   0  0
   22.5020  -19.3740    0.0000 C   0  0  1  0  0  0
   25.4615  -15.2790    0.0000 C   0  0
   23.1039  -15.2790    0.0000 C   0  0
   20.7337  -18.0836    0.0000 C   0  0  1  0  0  0
   21.1432  -19.3740    0.0000 C   0  0  1  0  0  0
   23.2962  -20.4660    0.0000 O   0  0
   25.4615  -13.9141    0.0000 C   0  0
   26.6280  -15.9554    0.0000 C   0  0
   23.1039  -13.9141    0.0000 N   0  0
   21.9374  -15.9493    0.0000 O   0  0
   19.4493  -17.6617    0.0000 C   0  0
   20.3429  -20.4660    0.0000 O   0  0
   24.2765  -13.2440    0.0000 C   0  0
   26.6280  -17.3018    0.0000 O   0  0
   27.6544  -15.2729    0.0000 O   0  0
   19.1764  -16.3401    0.0000 O   0  0
   24.2702  -12.1015    0.0000 O   0  0
   17.8238  -16.3401    0.0000 P   0  0
   16.4713  -16.3401    0.0000 O   0  0
   17.8238  -14.8475    0.0000 O   0  0
   17.8175  -17.6865    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  6
 10 16  1  0
 11 17  1  0
 11 18  2  0
 14 19  1  0
 16 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  7  8  1  0
 12 16  1  0
M  END
> <Source_Id>
C01103
HMDB00218

> <Synonyms>
Orotidine 5'-phosphate
 Orotidylic acid
Orotidylic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Orotidine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C(=O)NC(=O)C=C2C(=O)O

> <MMDid>
1253

> <Molecular_Formula>
C10H13N2O11P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.0257

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0483    0.0000    0.0000 N   0  3
   -0.4690    0.3000    0.0000 C   0  0
   -0.5483   -0.5552    0.0000 C   0  0
    0.0483    0.8414    0.0000 C   0  0
    0.9207   -0.5828    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  CHG  2   1   1   5  -1
M  END
> <Source_Id>
C01104
HMDB00925
TRIMENTHLAMINE-N-O

> <Synonyms>
Trimethylamine N-oxide
 (CH3)3NO
Trimethylamine oxide
trimethylamine N-oxide

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Trimethylamine N-oxide

> <Canonical_Smiles>
C[N+](C)(C)[O-]

> <MMDid>
1254

> <Molecular_Formula>
C3H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.068414

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.7283  -16.1232    0.0000 C   0  0
   22.7283  -17.5310    0.0000 C   0  0
   21.5061  -15.4321    0.0000 C   0  0
   23.9314  -15.4256    0.0000 O   0  0
   21.5061  -18.2414    0.0000 C   0  0
   23.9377  -18.2286    0.0000 O   0  0
   20.3029  -16.1232    0.0000 C   0  0
   21.5061  -14.0371    0.0000 O   0  0
   20.3029  -17.5310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  7  9  1  0
M  END
> <Source_Id>
C01108
PYROGALLOL

> <Synonyms>
1,2,3-Trihydroxybenzene
 Pyrogallol
 Pyrogallic acid
 1,2,3-Benzenetriol
pyrogallol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2,3-Trihydroxybenzene

> <Canonical_Smiles>
Oc1cccc(O)c1O

> <MMDid>
1255

> <Molecular_Formula>
C6H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.031695

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   20.8415  -16.5488    0.0000 C   0  0
   19.9510  -15.4519    0.0000 C   0  0
   22.1578  -16.0649    0.0000 C   0  0
   20.3909  -17.8273    0.0000 C   0  0
   18.5704  -15.6907    0.0000 N   0  0
   20.3715  -14.2498    0.0000 O   0  0
   23.3190  -16.8521    0.0000 C   0  0  1  0  0  0
   24.6353  -16.3938    0.0000 C   0  0
   23.2934  -18.2704    0.0000 N   0  0
   25.7773  -17.2068    0.0000 O   0  0
   24.6353  -15.1273    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C01109

> <Synonyms>
4-Methylene-L-glutamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methylene-L-glutamine

> <Canonical_Smiles>
N[C@@H](CC(=C)C(=O)N)C(=O)O

> <MMDid>
1256

> <Molecular_Formula>
C6H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.069143

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   23.3515  -16.5491    0.0000 C   0  0
   24.5623  -15.8536    0.0000 C   0  0
   22.1343  -15.8536    0.0000 C   0  0
   23.3515  -17.9530    0.0000 O   0  0
   25.7729  -16.5556    0.0000 O   0  0
   24.5558  -14.5897    0.0000 O   0  0
   20.9236  -16.5491    0.0000 C   0  0
   19.7128  -15.8536    0.0000 C   0  0
   18.4956  -16.5491    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C01110
HMDB06272
5-AMINO-2-OXOPENTANOATE
LMFA01060169
C01110
M_5a2opntn_x

> <Synonyms>
5-Amino-2-oxopentanoic acid
 5-Amino-2-oxopentanoate
 2-Oxo-5-amino-pentanoate
 2-Oxo-5-aminopentanoate
 alpha-Keto-delta-aminopentanoate
 2-Oxo-5-aminovalerate
5-Amino-2-oxopentanoic acid
2-keto-ornithine
LMFA01060169
5-Amino-2-oxopentanoic acid
5-Amino-2-oxopentanoate

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Amino-2-oxopentanoic acid

> <Canonical_Smiles>
NCCCC(=O)C(=O)O

> <MMDid>
1257

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   21.8032  -16.7986    0.0000 C   0  0
   21.8032  -15.3349    0.0000 C   0  0
   23.0806  -17.5369    0.0000 N   0  0
   20.5326  -17.5369    0.0000 C   0  0
   23.0673  -14.5898    0.0000 C   0  0
   20.5326  -14.6099    0.0000 C   0  0
   24.3246  -16.7253    0.0000 C   0  0
   19.2819  -16.7986    0.0000 C   0  0
   20.5261  -18.9872    0.0000 O   0  0
   24.3512  -15.3284    0.0000 C   0  0
   23.1306  -13.5004    0.0000 O   0  0
   19.2819  -15.3349    0.0000 C   0  0
   25.1297  -17.2443    0.0000 C   0  0
   18.0959  -17.4457    0.0000 O   0  0
   25.1229  -18.8358    0.0000 O   0  0
   26.1662  -16.5905    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  2  0
  7 10  1  0
  8 12  1  0
M  END
> <Source_Id>
C01111

> <Synonyms>
7,8-Dihydroxykynurenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-Dihydroxykynurenate

> <Canonical_Smiles>
OC(=O)c1cc(O)c2ccc(O)c(O)c2n1

> <MMDid>
1258

> <Molecular_Formula>
C10H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.032424

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   20.8652  -15.1856    0.0000 C   0  0
   20.8652  -16.5400    0.0000 C   0  0
   20.8652  -13.8378    0.0000 C   0  0
   20.8652  -18.3788    0.0000 C   0  0
   20.8652  -12.4835    0.0000 C   0  0
   19.5172  -13.8378    0.0000 O   0  0
   22.0082  -19.2422    0.0000 O   0  0
   22.0392  -11.8064    0.0000 O   0  0
   23.3500  -19.2422    0.0000 P   0  0
   24.7041  -19.2422    0.0000 O   0  0
   23.3500  -17.8879    0.0000 O   0  0
   23.3438  -20.5901    0.0000 O   0  0
   22.2456  -15.1733    0.0000 O   0  0
   22.2456  -16.5211    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  1 13  1  0
  2 14  1  0
M  END
> <Source_Id>
C01112
ARABINOSE-5P
RIBOSE-5P

> <Synonyms>
D-Arabinose 5-phosphate
D-arabinose 5-phosphate
D-ribose-5-phosphate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Arabinose 5-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C=O

> <MMDid>
1259

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -1.9862    0.3069    0.0000 P   0  0
   -1.1586    0.3034    0.0000 O   0  0
   -1.9931   -0.5207    0.0000 O   0  0
   -2.8138    0.3069    0.0000 O   0  0
   -1.9931    1.1310    0.0000 O   0  0
   -0.5276    0.8414    0.0000 C   0  0
    0.1862    0.4241    0.0000 C   0  0  2  0  0  0
    0.1862   -0.4034    0.0000 C   0  0  1  0  0  0
    0.9000    0.8414    0.0000 O   0  0
    0.9000   -0.8172    0.0000 C   0  0  1  0  0  0
   -0.5276   -0.8172    0.0000 O   0  0
    1.6207    0.4241    0.0000 C   0  0  3  0  0  0
    1.6207   -0.4000    0.0000 C   0  0  2  0  0  0
    0.9034   -1.6448    0.0000 O   0  0
    2.3414    0.8414    0.0000 O   0  0
    2.3379   -0.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  4
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C01113

> <Synonyms>
D-Galactose 6-phosphate
 6-Phospho-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactose 6-phosphate

> <Canonical_Smiles>
OC1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1260

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2793    0.0931    0.0000 C   0  0  2  0  0  0
   -0.0241   -0.7000    0.0000 C   0  0  2  0  0  0
    0.3862    0.5759    0.0000 O   0  0
   -1.0621    0.3517    0.0000 C   0  0
    0.8103   -0.7000    0.0000 C   0  0  1  0  0  0
   -0.5172   -1.3655    0.0000 O   0  0
    1.0655    0.0931    0.0000 C   0  0
   -1.2310    1.1586    0.0000 C   0  0
   -1.6793   -0.1966    0.0000 O   0  0
    1.2966   -1.3655    0.0000 O   0  0
    1.8552    0.3552    0.0000 O   0  0
   -0.6138    1.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  1
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C01115

> <Synonyms>
L-Galactono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Galactono-1,4-lactone

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O

> <MMDid>
1261

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   20.4491  -16.1752    0.0000 C   0  0
   21.6527  -15.4773    0.0000 O   0  0
   19.2454  -15.4773    0.0000 C   0  0
   20.4491  -17.5643    0.0000 O   0  0
   22.8626  -16.1687    0.0000 C   0  0
   18.0355  -16.1752    0.0000 C   0  0
   24.0663  -15.4773    0.0000 C   0  0
   18.0355  -17.5643    0.0000 C   0  0
   25.2697  -16.1687    0.0000 C   0  0  1  0  0  0
   16.7094  -17.9800    0.0000 O   0  0
   19.2454  -18.2557    0.0000 O   0  0
   26.4798  -15.4708    0.0000 C   0  0
   25.2762  -17.5643    0.0000 N   0  0
   27.6834  -16.1687    0.0000 O   0  0
   26.4798  -14.2917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  1  1
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C01118

> <Synonyms>
O-Succinyl-L-homoserine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Succinyl-L-homoserine

> <Canonical_Smiles>
N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O

> <MMDid>
1262

> <Molecular_Formula>
C8H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.074289

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    8.8417   -8.2292    0.0000 S   0  0
    8.8417   -9.0583    0.0000 S   0  0
    9.5620   -9.4750    0.0000 C   0  0
   10.2740   -9.0583    0.0000 C   0  0  1  0  0  0
   10.2740   -8.2292    0.0000 C   0  0  2  0  0  0
    9.5620   -7.8167    0.0000 C   0  0
   10.9930   -9.4745    0.0000 O   0  0
   10.9930   -7.8172    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  1  2  1  0
  5  8  1  6
M  END
> <Source_Id>
C01119
M_dttOX_c

> <Synonyms>
Oxidized dithiothreitol
Oxidized dithiothreitol

> <Source>
KEGG_Compound
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Oxidized dithiothreitol

> <Canonical_Smiles>
O[C@H]1CSSC[C@@H]1O

> <MMDid>
1263

> <Molecular_Formula>
C4H8O2S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.996572

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   18.2886   -9.1161    0.0000 C   0  0  1  0  0  0
   19.5161   -9.7973    0.0000 C   0  0  1  0  0  0
   18.2763   -7.7166    0.0000 N   0  0
   17.0855   -9.8281    0.0000 C   0  0
   20.7253   -9.0916    0.0000 C   0  0
   19.5283  -11.2029    0.0000 O   0  0
   15.8701   -9.1407    0.0000 O   0  0
   21.9406   -9.7727    0.0000 C   0  0
   23.1497   -9.0670    0.0000 C   0  0
   24.3712   -9.7483    0.0000 C   0  0
   25.5804   -9.0424    0.0000 C   0  0
   26.7957   -9.7238    0.0000 C   0  0
   28.0110   -9.0178    0.0000 C   0  0
   29.2263   -9.6992    0.0000 C   0  0
   30.4354   -8.9872    0.0000 C   0  0
   31.6569   -9.6747    0.0000 C   0  0
   32.8661   -8.9627    0.0000 C   0  0
   34.0875   -9.6501    0.0000 C   0  0
   35.2906   -8.9381    0.0000 C   0  0
   36.5181   -9.6255    0.0000 C   0  0
   37.7212   -8.9136    0.0000 C   0  0
   14.4701   -9.1407    0.0000 P   0  0
   14.4701   -7.7407    0.0000 O   0  0
   13.0701   -9.1407    0.0000 O   0  0
   14.4701  -10.5407    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  4  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
C01120
HMDB01383
LMSP01050002
C01120
M_sph1p_c
M_sph1p_r

> <Synonyms>
Sphinganine 1-phosphate
 Dihydrosphingosine 1-phosphate
Sphinganine 1-phosphate
LMSP01050002
Sphinganine 1-phosphate
Sphinganine 1-phosphate
Sphinganine 1-phosphate

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphinganine 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O

> <MMDid>
1264

> <Molecular_Formula>
C18H40NO5P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.264411

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
    0.7172    0.0069    0.0000 C   0  0  1  0  0  0
    0.0069    0.4172    0.0000 C   0  0  1  0  0  0
    0.7172   -0.8103    0.0000 C   0  0  2  0  0  0
    1.4276    0.4138    0.0000 O   0  0
   -0.7000    0.0069    0.0000 C   0  0  2  0  0  0
    0.0000    1.2310    0.0000 N   0  0
    0.0069   -1.2172    0.0000 C   0  0  1  0  0  0
    1.4207   -1.2172    0.0000 O   0  0
    2.2414    0.4172    0.0000 P   0  0
   -0.7000   -0.8103    0.0000 C   0  0  1  0  0  0
   -1.4069    0.4069    0.0000 O   0  0
   -0.7034    1.6414    0.0000 C   0  0
    0.0000   -2.1759    0.0000 O   0  0
    2.2379   -0.4000    0.0000 O   0  0
    3.0586    0.4172    0.0000 O   0  0
    2.2379    1.2310    0.0000 O   0  0
   -1.4069   -1.2172    0.0000 N   0  0
   -1.4069    1.2310    0.0000 N   0  0
   -0.7034    2.4586    0.0000 N   0  3
   -2.1138   -0.8138    0.0000 C   0  0
   -2.8207   -1.2207    0.0000 N   0  0
   -2.1138    0.0000    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  0
  9 16  2  0
 10 17  1  1
 12 18  1  0
 12 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
  7 10  1  0
M  CHG  2  19   1  22   1
M  END
> <Source_Id>
C01121

> <Synonyms>
Streptidine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptidine 6-phosphate

> <Canonical_Smiles>
NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=[NH2+])N)[C@H]1O

> <MMDid>
1265

> <Molecular_Formula>
C8H21N6O7P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
344.122034

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   10.4523  -10.3710    0.0000 C   0  0  2  0  0  0
   11.1654   -9.9579    0.0000 C   0  0  2  0  0  0
    9.7358   -9.9579    0.0000 C   0  0
   10.4557  -11.1944    0.0000 C   0  0
   11.1654   -9.1310    0.0000 C   0  0
   11.8792  -10.3676    0.0000 O   0  0
    9.7358   -9.1310    0.0000 C   0  0
    9.7392  -11.6082    0.0000 C   0  0
   11.1689  -11.6047    0.0000 C   0  0
   10.4523   -8.7207    0.0000 C   0  0
   10.4557   -7.8939    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C01123
LMPR0102090006

> <Synonyms>
(-)-trans-Isopiperitenol
LMPR0102090006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-trans-Isopiperitenol

> <Canonical_Smiles>
CC(=C)[C@H]1CCC(=C[C@@H]1O)C

> <MMDid>
1266

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   23.8372  -15.4914    0.0000 C   0  0  1  0  0  0
   23.9015  -16.8683    0.0000 C   0  0  2  0  0  0
   25.0288  -14.7999    0.0000 C   0  0  2  0  0  0
   22.6332  -14.8123    0.0000 C   0  0
   23.9015  -14.1454    0.0000 C   0  0
   22.6395  -17.5598    0.0000 C   0  0  1  0  0  0
   26.2142  -16.8743    0.0000 C   0  0
   26.2206  -15.4974    0.0000 C   0  0
   25.0350  -13.4600    0.0000 C   0  0
   21.4416  -15.5037    0.0000 C   0  0  1  0  0  0
   22.6640  -13.4723    0.0000 O   0  0
   21.4539  -16.8807    0.0000 C   0  0  2  0  0  0
   22.6209  -18.9181    0.0000 C   0  0
   20.2747  -14.8430    0.0000 O   0  0
   20.2747  -17.5721    0.0000 C   0  0  2  0  0  0
   21.4663  -19.6096    0.0000 C   0  0
   20.2747  -18.9241    0.0000 C   0  0
   19.1015  -16.8991    0.0000 C   0  0
   20.2747  -16.1560    0.0000 C   0  0
   19.1015  -19.6157    0.0000 C   0  0
   17.9347  -17.5721    0.0000 C   0  0
   17.9347  -18.9241    0.0000 C   0  0
   16.7676  -19.5912    0.0000 O   0  0
   23.8373  -12.7607    0.0000 O   0  0
   26.2845  -12.7463    0.0000 C   0  0
   27.4832  -13.4460    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
 12  6  1  1
  6 13  1  6
 10 14  1  1
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  1  1
 17 20  2  0
 18 21  1  0
 20 22  1  0
 22 23  2  0
  7  8  1  0
 10 12  1  0
 16 17  1  0
 21 22  1  0
  9 24  2  0
  9 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C01124
HMDB00319
LMST02030091

> <Synonyms>
18-Hydroxycorticosterone
18-Hydroxycorticosterone
LMST02030091

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
18-Hydroxycorticosterone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(CO)C[C@H](O)[C@H]23

> <MMDid>
1267

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.6172   -0.2483    0.0000 C   0  0
   -0.6862   -0.2483    0.0000 C   0  0
    0.6172    0.5138    0.0000 C   0  0
    1.1897   -0.8345    0.0000 O   0  0
   -0.6862    0.5138    0.0000 C   0  0
   -0.8828   -1.0172    0.0000 C   0  0
   -1.4172   -0.4586    0.0000 C   0  0
   -0.0345    0.8931    0.0000 O   0  0
    1.2793    0.8897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  5  8  1  0
M  END
> <Source_Id>
C01125
2-DEHYDROPANTOYL-LACTONE

> <Synonyms>
Dihydro-4,4-dimethyl-2,3-Furandione
 2-Dehydropantoyl lactone
 2-Dehydropantolactone
2-oxopantoyl lactone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydro-4,4-dimethyl-2,3-Furandione

> <Canonical_Smiles>
CC1(C)COC(=O)C1=O

> <MMDid>
1268

> <Molecular_Formula>
C6H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.047345

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.5862    0.0241    0.0000 C   0  0
    0.1345   -0.3897    0.0000 C   0  0
   -1.3000   -0.3897    0.0000 C   0  0
   -0.5862    0.8552    0.0000 C   0  0
    0.8517    0.0241    0.0000 C   0  0
   -2.0207    0.0241    0.0000 C   0  0
    1.5724   -0.3897    0.0000 C   0  0
   -2.7379   -0.3897    0.0000 C   0  0
    2.2862    0.0241    0.0000 C   0  0
   -3.4552    0.0241    0.0000 C   0  0
    3.0103   -0.3897    0.0000 C   0  0
    2.2862    0.8552    0.0000 C   0  0
   -4.1759   -0.3897    0.0000 C   0  0
   -3.4552    0.8552    0.0000 C   0  0
    3.7276    0.0241    0.0000 C   0  0
    4.4448   -0.3897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C01126
C01493
C06081
HMDB04305
HMDB06835
LMPR0103010001
DB02509

> <Synonyms>
2-trans,6-trans-Farnesol
Farnesol
Polyprenol
Farnesol
Polyprenol
LMPR0103010001
Farnesol

> <Source>
KEGG_Compound
KEGG_Compound
KEGG_Compound
HMDB
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-trans,6-trans-Farnesol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CO)\C)\C)C

> <MMDid>
1269

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   20.9102  -16.4854    0.0000 C   0  0
   19.6940  -15.7904    0.0000 C   0  0
   22.1200  -15.7904    0.0000 C   0  0
   20.9102  -17.8881    0.0000 O   0  0
   19.7004  -14.3875    0.0000 O   0  0
   18.4842  -16.4917    0.0000 O   0  0
   23.3298  -16.4854    0.0000 C   0  0
   24.5460  -15.7904    0.0000 C   0  0
   23.3298  -17.8881    0.0000 O   0  0
   25.7558  -16.4917    0.0000 O   0  0
   24.5396  -14.3875    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C01127
HMDB02070
D-4-HYDROXY-2-KETO-GLUTARATE

> <Synonyms>
4-Hydroxy-2-oxoglutarate
 4-Hydroxy-2-oxoglutaric acid
4-Hydroxy-2-oxoglutaric acid
D-4-hydroxy-2-keto-glutarate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2-oxoglutarate

> <Canonical_Smiles>
OC(CC(=O)C(=O)O)C(=O)O

> <MMDid>
1270

> <Molecular_Formula>
C5H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.01644

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   -1.2724    1.5241    0.0000 P   0  0
   -0.4448    1.5241    0.0000 O   0  0
   -2.1000    1.5241    0.0000 O   0  0
   -1.2724    2.3483    0.0000 O   0  0
   -1.2759    0.6931    0.0000 O   0  0
   -0.4448    0.6931    0.0000 C   0  0
    0.2793    0.2759    0.0000 C   0  0
    0.2793   -0.5517    0.0000 C   0  0  2  0  0  0
    0.9931    0.6931    0.0000 O   0  0
    0.9931   -0.9724    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.9724    0.0000 O   0  0
    0.9931   -1.8000    0.0000 C   0  0  2  0  0  0
    1.7138   -0.5517    0.0000 O   0  0
    0.2793   -2.2103    0.0000 C   0  0
    1.7138   -2.2103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  6
 10 12  1  0
 10 13  1  6
 12 14  1  1
 12 15  1  0
M  END
> <Source_Id>
C01131

> <Synonyms>
L-Rhamnulose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Rhamnulose 1-phosphate

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
1271

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.3586    0.0276    0.0000 C   0  0  2  0  0  0
   -0.3379   -0.3759    0.0000 C   0  0  2  0  0  0
    0.3586    0.8276    0.0000 C   0  0  3  0  0  0
    0.9724   -0.5759    0.0000 N   0  0
   -1.0241    0.0276    0.0000 C   0  0  2  0  0  0
   -0.3345   -1.1724    0.0000 O   0  0
   -0.3379    1.2310    0.0000 O   0  0
    1.0552    1.2310    0.0000 O   0  0
    1.7621   -1.0103    0.0000 C   0  0
   -1.0241    0.8276    0.0000 C   0  0  2  0  0  0
   -1.7138   -0.3759    0.0000 O   0  0
    2.5345   -0.6103    0.0000 C   0  0
    1.7655   -1.9862    0.0000 O   0  0
   -1.7138    1.2310    0.0000 C   0  0
   -2.3241    0.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  4
  4  9  1  0
  5 10  1  0
  5 11  1  1
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C01132

> <Synonyms>
N-Acetyl-D-galactosamine
 N-Acetyl-D-chondrosamine
 2-Acetamido-2-deoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O

> <MMDid>
1272

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.5207    0.6552    0.0000 C   0  0
   -0.5207   -0.1310    0.0000 C   0  0
    0.2621    0.6552    0.0000 N   0  0
   -0.5207    1.4345    0.0000 C   0  0
   -0.5207   -0.9103    0.0000 C   0  0
   -1.1828   -0.1138    0.0000 O   0  0
    1.5759    1.3069    0.0000 C   0  0
   -1.1966    1.8241    0.0000 O   0  0
    0.1586    1.8241    0.0000 O   0  0
   -0.5207   -1.6931    0.0000 C   0  0
    0.3793   -0.8897    0.0000 O   0  0
    1.5586    2.0931    0.0000 C   0  0
    2.2586    0.9310    0.0000 O   0  0
   -0.5207   -2.4724    0.0000 C   0  0
    0.3793   -1.6759    0.0000 O   0  0
   -1.0793   -2.8448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 10 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C01133

> <Synonyms>
N-Acetyl-D-glucosaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-glucosaminate

> <Canonical_Smiles>
CC(=O)NC(C(O)C(O)C(O)CO)C(=O)O

> <MMDid>
1273

> <Molecular_Formula>
C8H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.084854

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   15.5624  -33.0400    0.0000 C   0  0
   16.7749  -34.3000    0.0000 C   0  0
   17.9873  -33.6000    0.0000 C   0  0
   19.1997  -34.3000    0.0000 C   0  0
   20.4122  -33.6000    0.0000 N   0  0
   21.6246  -34.3000    0.0000 C   0  0
   22.8370  -33.6000    0.0000 C   0  0
   24.0495  -34.3000    0.0000 C   0  0
   25.2619  -33.6000    0.0000 N   0  0
   26.4744  -34.3000    0.0000 C   0  0
   27.6868  -33.6000    0.0000 C   0  0
   28.9239  -34.3146    0.0000 S   0  0
   24.0495  -35.6997    0.0000 O   0  0
   19.1997  -35.6999    0.0000 O   0  0
   17.9873  -32.2000    0.0000 O   0  0
   16.7749  -35.6998    0.0000 C   0  0
   15.5814  -34.9893    0.0000 C   0  0
   14.3950  -34.3044    0.0000 O   0  0
   12.9950  -34.3044    0.0000 P   0  0
   11.5950  -34.3044    0.0000 O   0  0
   12.9950  -32.9044    0.0000 O   0  0
   12.9950  -35.7044    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  2  0
  4 14  2  0
  3 15  1  0
  2 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
C01134
HMDB01416
PANTETHEINE-P
DB03912

> <Synonyms>
Pantetheine 4'-phosphate
 4'-Phosphopantetheine
 Phosphopantetheine
 D-Pantetheine 4'-phosphate
Pantetheine 4'-phosphate
pantetheine 4'-phosphate
4'-Phosphopantetheine

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pantetheine 4'-phosphate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
1274

> <Molecular_Formula>
C11H23N2O7PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.096361

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -1.1897   -0.1931    0.0000 C   0  0
   -0.4793   -0.6069    0.0000 C   0  0
   -1.1897    0.6379    0.0000 S   0  0
   -1.9035   -0.6069    0.0000 C   0  0
    0.2379   -0.1931    0.0000 C   0  0
   -0.4793    1.0483    0.0000 C   0  0
   -2.6207   -0.1931    0.0000 C   0  0
    0.9552   -0.6069    0.0000 C   0  0
    0.2379    0.6379    0.0000 C   0  0
   -0.4793    1.8724    0.0000 O   0  0
   -2.6207    0.6379    0.0000 S   0  0
    1.6690   -0.1931    0.0000 C   0  0
    2.3828   -0.6069    0.0000 C   0  0
    3.0931   -0.1931    0.0000 N   0  0
    2.3828   -1.4310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C01136
HMDB01526
HMDB06951
S-ACETYLDIHYDROLIPOAMIDE

> <Synonyms>
S-Acetyldihydrolipoamide
 6-S-Acetyldihydrolipoamide
S-Acetyldihydrolipoamide
S-Acetyldihydrolipoamide
S-acetyldihydrolipoamide

> <Source>
KEGG_Compound
HMDB
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
S-Acetyldihydrolipoamide

> <Canonical_Smiles>
CC(=O)SC(CCS)CCCCC(=O)N

> <MMDid>
1275

> <Molecular_Formula>
C10H19NO2S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.085721

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    1.1828    0.4621    0.0000 N   0  0
    1.8069    0.0276    0.0000 C   0  0
    0.4207    0.2172    0.0000 C   0  0  2  0  0  0
    1.4621    1.2862    0.0000 C   0  0
    2.5345    0.5621    0.0000 C   0  0
    1.8897   -0.8103    0.0000 N   0  0
   -0.2517    0.7172    0.0000 O   0  0
    0.1655   -0.5207    0.0000 C   0  0  1  0  0  0
    2.3138    1.2793    0.0000 N   0  0
    3.2759    0.2345    0.0000 C   0  0
    2.6690   -1.1586    0.0000 C   0  0
   -0.9034    0.2517    0.0000 C   0  0  1  0  0  0
   -0.6483   -0.5207    0.0000 C   0  0  1  0  0  0
    0.4069   -1.3069    0.0000 O   0  0
    3.3724   -0.6414    0.0000 N   0  0
    3.9276    0.7207    0.0000 N   0  0
   -1.6690    0.4931    0.0000 C   0  0
   -0.9138   -1.3035    0.0000 O   0  0
   -2.3241    0.0000    0.0000 S   0  3
   -3.0414    0.4138    0.0000 C   0  0
   -2.2759   -0.8241    0.0000 C   0  0
   -3.7552    0.0034    0.0000 C   0  0
   -4.4655    0.4138    0.0000 C   0  0
   -5.1793    0.0034    0.0000 N   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C01137
HMDB00988

> <Synonyms>
S-Adenosylmethioninamine
 (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt
 S-Adenosyl-(5')-3-methylthiopropylamine
S-Adenosylmethioninamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
S-Adenosylmethioninamine

> <Canonical_Smiles>
C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
1276

> <Molecular_Formula>
C14H23N6O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
355.155784

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   35.8348  -21.2339    0.0000 C   0  0  1  0  0  0
   36.2440  -19.9819    0.0000 C   0  0  2  0  0  0
   34.5223  -21.2339    0.0000 C   0  0  2  0  0  0
   37.5142  -22.3357    0.0000 O   0  0
   37.7792  -18.6214    0.0000 O   0  0
   35.1726  -19.2174    0.0000 O   0  0
   34.1252  -19.9819    0.0000 C   0  0  1  0  0  0
   33.2162  -21.9624    0.0000 C   0  0
   34.5284  -22.4920    0.0000 O   0  0
   36.4306  -24.4124    0.0000 C   0  0  1  0  0  0
   37.7490  -16.9959    0.0000 C   0  0  2  0  0  0
   32.8790  -19.5725    0.0000 C   0  0
   32.0903  -21.2941    0.0000 O   0  0
   36.4306  -25.7367    0.0000 C   0  0  2  0  0  0
   35.2808  -23.7564    0.0000 O   0  0
   36.6172  -16.3278    0.0000 C   0  0  2  0  0  0
   38.8988  -16.3278    0.0000 C   0  0  1  0  0  0
   35.2808  -26.4050    0.0000 C   0  0  1  0  0  0
   34.1491  -24.4124    0.0000 C   0  0  2  0  0  0
   36.6172  -15.0035    0.0000 C   0  0  1  0  0  0
   34.7873  -17.1464    0.0000 N   0  0
   38.8988  -15.0035    0.0000 C   0  0  2  0  0  0
   40.0305  -16.9780    0.0000 O   0  0
   34.1491  -25.7367    0.0000 C   0  0  2  0  0  0
   35.2808  -27.7173    0.0000 O   0  0
   33.0175  -23.7564    0.0000 C   0  0
   37.7490  -14.3472    0.0000 C   0  0  2  0  0  0
   35.7009  -14.2708    0.0000 O   0  0
   33.6555  -16.4903    0.0000 C   0  0
   40.0305  -14.3413    0.0000 O   0  0
   33.0113  -26.3870    0.0000 O   0  0
   31.8796  -24.4124    0.0000 O   0  0
   37.7430  -13.0349    0.0000 N   0  0
   32.5178  -17.1404    0.0000 N   0  0
   33.6615  -15.1781    0.0000 N   0  0
   36.6113  -12.3848    0.0000 C   0  0
   36.6052  -11.0785    0.0000 N   0  0
   35.4795  -13.0409    0.0000 N   0  0
   37.6377  -26.4313    0.0000 N   0  0
   38.8470  -25.7306    0.0000 C   0  0
   41.4305  -14.3413    0.0000 P   0  0
   42.8305  -14.3413    0.0000 O   0  0
   41.4305  -15.7413    0.0000 O   0  0
   41.4305  -12.9413    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  0
 10  4  1  1
 11  5  1  6
  7 12  1  6
  8 13  2  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  0
 17 23  1  1
 18 24  1  0
 18 25  1  6
 19 26  1  6
 20 27  1  0
 20 28  1  6
 21 29  1  0
 22 30  1  6
 24 31  1  1
 26 32  1  0
 27 33  1  1
 29 34  1  0
 29 35  2  0
 33 36  1  0
 36 37  2  0
 36 38  1  0
  6  7  1  0
 19 24  1  0
 22 27  1  0
 14 39  1  1
 39 40  1  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
M  END
> <Source_Id>
C01138

> <Synonyms>
Streptomycin 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptomycin 6-phosphate

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O

> <MMDid>
1277

> <Molecular_Formula>
C21H40N7O15P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.232005

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   23.9930  -15.1192    0.0000 C   0  0
   22.7842  -15.8200    0.0000 C   0  0  2  0  0  0
   25.2017  -15.8200    0.0000 C   0  0
   21.5692  -15.1192    0.0000 C   0  0
   22.7842  -17.4315    0.0000 N   0  0
   25.2017  -17.4315    0.0000 O   0  0
   26.4168  -15.1192    0.0000 O   0  0
   20.3604  -15.8200    0.0000 C   0  0
   19.1519  -15.1192    0.0000 C   0  0
   17.9367  -15.8200    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C01142

> <Synonyms>
(3S)-3,6-Diaminohexanoate
 L-beta-Lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-3,6-Diaminohexanoate

> <Canonical_Smiles>
NCCC[C@H](N)CC(=O)O

> <MMDid>
1278

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6690    2.2069    0.0000 N   0  0
   -0.2172    1.6069    0.0000 C   0  0  2  0  0  0
    2.0035    2.2069    0.0000 C   0  0
    0.6690    2.9724    0.0000 C   0  0
   -0.8414    2.0621    0.0000 O   0  0
   -0.4414    0.8897    0.0000 C   0  0  1  0  0  0
    2.0035    2.9724    0.0000 C   0  0
    2.6655    1.8207    0.0000 N   0  0
    1.3310    3.3655    0.0000 N   0  0
   -1.4621    1.6172    0.0000 C   0  0  1  0  0  0
   -1.2207    0.8897    0.0000 C   0  0  1  0  0  0
    0.0069    0.2759    0.0000 O   0  0
    2.6655    3.3586    0.0000 C   0  0
    3.3310    2.2069    0.0000 C   0  0
   -2.1759    1.8448    0.0000 C   0  0
   -1.6690    0.2724    0.0000 O   0  0
    3.3310    2.9724    0.0000 N   0  0
    2.6655    4.1172    0.0000 N   0  0
   -3.2207    1.3448    0.0000 O   0  0
   -2.4172    0.2690    0.0000 P   0  0
   -4.4379    1.3310    0.0000 P   0  0
   -3.3172    0.2517    0.0000 O   0  0
   -2.4276   -0.4172    0.0000 O   0  0
   -2.4586    1.1621    0.0000 O   0  0
   -4.4414   -0.3241    0.0000 O   0  0
   -4.4483    2.0793    0.0000 O   0  0
   -5.2000    1.3448    0.0000 O   0  0
   -4.4379   -1.8035    0.0000 P   0  0
   -3.6448   -1.8138    0.0000 O   0  0
   -4.4345   -2.5793    0.0000 O   0  0
   -5.2069   -1.8172    0.0000 O   0  0
   -2.9897   -1.4345    0.0000 C   0  0
   -2.3276   -1.8138    0.0000 C   0  0
   -1.6690   -1.4345    0.0000 C   0  0
   -2.3276   -2.5793    0.0000 C   0  0
   -2.3379   -0.9759    0.0000 C   0  0
   -1.0103   -1.8138    0.0000 C   0  0
   -1.6690   -0.6690    0.0000 O   0  0
   -0.3517   -1.4310    0.0000 N   0  0
   -1.0103   -2.5793    0.0000 O   0  0
    0.3103   -1.8138    0.0000 C   0  0
    0.9655   -1.4310    0.0000 C   0  0
    1.6310   -1.8138    0.0000 C   0  0
    2.2862   -1.4310    0.0000 N   0  0
    1.6310   -2.5793    0.0000 O   0  0
    2.9448   -1.8138    0.0000 C   0  0
    3.6069   -1.4310    0.0000 C   0  0
    4.2655   -1.8138    0.0000 S   0  0
    4.9241   -1.4310    0.0000 C   0  0
    5.5862   -1.8138    0.0000 C   0  0
    4.9241   -0.6690    0.0000 O   0  0
    6.2414   -1.4310    0.0000 C   0  0  2  0  0  0
    6.9069   -1.8138    0.0000 C   0  0
    6.2414   -0.6690    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  1
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C01144

> <Synonyms>
(S)-3-Hydroxybutanoyl-CoA
 (S)-3-Hydroxybutyryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1279

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.0931    0.1621    0.0000 C   0  0
    0.5586   -0.2138    0.0000 C   0  0
   -0.7414   -0.2138    0.0000 C   0  0
   -0.0931    0.9103    0.0000 O   0  0
    0.5552   -0.9655    0.0000 O   0  0
    1.2069    0.1621    0.0000 O   0  0
   -1.3897    0.1621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
M  END
> <Source_Id>
C01146
HMDB06938
TARTRONATE-S-ALD

> <Synonyms>
2-Hydroxy-3-oxopropanoate
 Tartronate semialdehyde
Tartronate semialdehyde
tartronate semialdehyde

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-oxopropanoate

> <Canonical_Smiles>
OC(C=O)C(=O)O

> <MMDid>
1280

> <Molecular_Formula>
C3H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.01096

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.5345    0.1034    0.0000 C   0  0
   -0.1759    0.5172    0.0000 C   0  0
    0.5345   -0.7207    0.0000 C   0  0
    1.2483    0.5138    0.0000 O   0  0
   -0.8931    0.1034    0.0000 C   0  0
   -0.1759    1.3414    0.0000 O   0  0
   -0.1759   -1.1345    0.0000 C   0  0
   -0.8931   -0.7207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C01147
2-HYDROXYCYCLOHEXAN-1-ONE

> <Synonyms>
2-Hydroxycyclohexan-1-one
2-hydroxycyclohexan-1-one

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxycyclohexan-1-one

> <Canonical_Smiles>
OC1CCCCC1=O

> <MMDid>
1281

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.0310    0.5379    0.0000 C   0  0
   -1.0000   -0.0276    0.0000 N   0  3
    0.5103    0.1172    0.0000 C   0  0
   -1.6207   -0.3724    0.0000 C   0  0
   -0.6621   -0.9103    0.0000 C   0  0
   -1.7966    0.6586    0.0000 C   0  0
    1.1276    0.4690    0.0000 C   0  0
    1.7414    0.1172    0.0000 C   0  0
    1.7345   -0.5862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C01149
HMDB01345
4-TRIMETHYLAMMONIOBUTANAL
C01149
M_4tmeabut_c
M_4tmeabut_m

> <Synonyms>
4-Trimethylammoniobutanal
4-Trimethylammoniobutanal
4-trimethylammoniobutanal
4-Trimethylammoniobutanal
4-Trimethylammoniobutanal
4-Trimethylammoniobutanal

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Trimethylammoniobutanal

> <Canonical_Smiles>
C[N+](C)(C)CCCC=O

> <MMDid>
1282

> <Molecular_Formula>
C7H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
130.123738

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   26.1294  -16.1426    0.0000 P   0  0
   24.7331  -16.1426    0.0000 O   0  0
   27.5257  -16.1426    0.0000 O   0  0
   26.1231  -14.6700    0.0000 O   0  0
   26.1231  -17.5389    0.0000 O   0  0
   23.4012  -16.5802    0.0000 C   0  0  1  0  0  0
   22.9701  -17.9187    0.0000 C   0  0  1  0  0  0
   22.2623  -15.7694    0.0000 O   0  0
   21.5609  -17.9187    0.0000 C   0  0  1  0  0  0
   23.7938  -19.0511    0.0000 O   0  0
   21.1362  -16.5802    0.0000 C   0  0  1  0  0  0
   20.7375  -19.0511    0.0000 O   0  0
   19.8108  -16.1426    0.0000 C   0  0
   19.3812  -15.0522    0.0000 O   0  0
   17.9786  -15.0522    0.0000 P   0  0
   16.5759  -15.0522    0.0000 O   0  0
   17.9786  -13.5094    0.0000 O   0  0
   17.9722  -16.5184    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  1  6
 11 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
  9 11  1  0
M  END
> <Source_Id>
C01151

> <Synonyms>
D-Ribose 1,5-bisphosphate
 Ribose 1,5-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ribose 1,5-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
1283

> <Molecular_Formula>
C5H12O11P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.985489

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.5069   -0.1000    0.0000 C   0  0
   -0.1690    0.2931    0.0000 C   0  0
    1.1828    0.2931    0.0000 N   0  0
    0.5069   -0.8793    0.0000 C   0  0
   -0.8414   -0.1000    0.0000 C   0  0  1  0  0  0
    1.8586   -0.1000    0.0000 C   0  0
    1.1828    1.0759    0.0000 C   0  0
    1.8586   -0.8793    0.0000 N   0  0
   -1.5241    0.2931    0.0000 C   0  0
   -0.8414   -0.8793    0.0000 N   0  0
   -1.5207    1.0759    0.0000 O   0  0
   -2.2000   -0.1034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  9 11  1  0
  9 12  2  0
  6  8  2  0
M  END
> <Source_Id>
C01152
HMDB00479

> <Synonyms>
N(pi)-Methyl-L-histidine
 1-Methylhistidine
 N-pros-Methyl-L-histidine
3-Methylhistidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N(pi)-Methyl-L-histidine

> <Canonical_Smiles>
Cn1cncc1C[C@H](N)C(=O)O

> <MMDid>
1284

> <Molecular_Formula>
C7H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.085127

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    3.2247   -6.7663    0.0000 C   0  0
    3.2109   -7.5490    0.0000 C   0  0
    3.8730   -6.3870    0.0000 C   0  0
    2.5626   -6.3835    0.0000 O   0  0
    2.5661   -7.9111    0.0000 C   0  0
    3.8799   -7.9076    0.0000 O   0  0
    3.8695   -5.6421    0.0000 C   0  0
    4.5247   -6.7594    0.0000 C   0  0
    1.9040   -6.7697    0.0000 C   0  0
    1.9040   -7.5283    0.0000 C   0  0
    2.5661   -8.6594    0.0000 O   0  0
    4.6247   -7.9042    0.0000 S   0  0
    4.5143   -5.2628    0.0000 C   0  0
    5.1592   -6.4145    0.0000 C   0  0
    1.2454   -6.3973    0.0000 C   0  0
    1.2454   -7.9111    0.0000 C   0  0
    4.6247   -8.6525    0.0000 O   0  0
    5.3764   -7.9042    0.0000 O   0  0
    4.6247   -7.1525    0.0000 O   0  0
    5.1661   -5.6318    0.0000 C   0  0
    0.5971   -6.7697    0.0000 C   0  0
    0.5971   -7.5283    0.0000 C   0  0
    1.2454   -8.6628    0.0000 O   0  0
    5.8178   -5.2594    0.0000 O   0  0
   -0.0512   -6.3973    0.0000 O   0  0
    5.8665   -6.8392    0.0000 O   0  0
    6.6875   -6.8375    0.0000 S   0  0
    6.6833   -7.6625    0.0000 O   0  0
    6.6833   -6.0125    0.0000 O   0  0
    7.5125   -6.8375    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  2  0
 12 19  2  0
 13 20  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 20 24  1  0
 21 25  1  0
  9 10  2  0
 14 20  2  0
 21 22  1  0
 14 26  1  0
  1  2  2  0
 26 27  1  0
  1  3  1  0
 27 28  1  0
  1  4  1  0
 27 29  2  0
  2  5  1  0
 27 30  2  0
M  END
> <Source_Id>
C01155
QUERCETIN-33-BISSULFATE

> <Synonyms>
Quercetin 3,3'-bissulfate
quercetin-3,3-bissulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quercetin 3,3'-bissulfate

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(OS(=O)(=O)O)c3)OS(=O)(=O)O

> <MMDid>
1285

> <Molecular_Formula>
C15H10O13S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.956287

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    3.8948   -3.6997    0.0000 C   0  0
    3.8810   -4.4824    0.0000 C   0  0
    4.5431   -3.3238    0.0000 C   0  0
    3.2328   -3.3204    0.0000 O   0  0
    3.2362   -4.8445    0.0000 C   0  0
    4.5500   -4.8411    0.0000 O   0  0
    4.5397   -2.5790    0.0000 C   0  0
    5.1948   -3.6962    0.0000 C   0  0
    2.5741   -3.7066    0.0000 C   0  0
    2.5741   -4.4652    0.0000 C   0  0
    3.2362   -5.5962    0.0000 O   0  0
    5.2948   -4.8376    0.0000 S   0  0
    5.1845   -2.1962    0.0000 C   0  0
    5.8293   -3.3514    0.0000 C   0  0
    1.9155   -3.3307    0.0000 C   0  0
    1.9155   -4.8480    0.0000 C   0  0
    5.2948   -5.5893    0.0000 O   0  0
    6.0465   -4.8376    0.0000 O   0  0
    5.2948   -4.0893    0.0000 O   0  0
    5.8362   -2.5686    0.0000 C   0  0
    1.2672   -3.7066    0.0000 C   0  0
    1.2672   -4.4652    0.0000 C   0  0
    1.9155   -5.5962    0.0000 O   0  0
    6.4879   -2.1962    0.0000 O   0  0
    0.6190   -3.3307    0.0000 O   0  0
    7.2328   -2.1928    0.0000 S   0  0
    7.2328   -1.4445    0.0000 O   0  0
    7.9845   -2.1928    0.0000 O   0  0
    7.2293   -2.9445    0.0000 O   0  0
    6.5365   -3.7762    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  2  0
 12 19  2  0
 13 20  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 20 24  1  0
 21 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
  9 10  2  0
 14 20  2  0
 21 22  1  0
 14 30  1  0
M  END
> <Source_Id>
C01156
QUERCETIN-34-BISSULFATE

> <Synonyms>
Quercetin 3,4'-bissulfate
quercetin-3,4-bissulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quercetin 3,4'-bissulfate

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(OS(=O)(=O)O)c(O)c3)OS(=O)(=O)O

> <MMDid>
1286

> <Molecular_Formula>
C15H10O13S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.956287

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   22.2873  -15.6249    0.0000 C   0  0  2  0  0  0
   21.1682  -16.4416    0.0000 C   0  0
   23.4256  -16.4416    0.0000 N   0  0
   22.2873  -14.2292    0.0000 C   0  0
   21.5925  -17.7794    0.0000 C   0  0  2  0  0  0
   22.9948  -17.7794    0.0000 C   0  0
   23.4963  -13.5280    0.0000 O   0  0
   21.0652  -13.5346    0.0000 O   0  0
   20.7629  -18.9113    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  6
  5  6  1  0
M  END
> <Source_Id>
C01157
HMDB00725
C01157
M_4hpro_DASH_LT_m
M_4hpro_DASH_LT_r

> <Synonyms>
trans-4-Hydroxy-L-proline
Hydroxyproline
trans-4-Hydroxy-L-proline
trans-4-Hydroxy-L-proline
trans-4-Hydroxy-L-proline

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-4-Hydroxy-L-proline

> <Canonical_Smiles>
O[C@H]1CN[C@@H](C1)C(=O)O

> <MMDid>
1287

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.8601  -15.8359    0.0000 C   0  0  2  0  0  0
   19.6475  -15.1364    0.0000 O   0  0
   20.8601  -17.2280    0.0000 C   0  0  1  0  0  0
   22.0792  -15.1427    0.0000 O   0  0
   18.4348  -15.8359    0.0000 C   0  0  1  0  0  0
   19.6475  -17.9338    0.0000 C   0  0  2  0  0  0
   22.0727  -17.9338    0.0000 O   0  0
   23.2855  -14.4435    0.0000 C   0  0
   18.4348  -17.2280    0.0000 C   0  0  2  0  0  0
   17.2414  -15.1364    0.0000 C   0  0
   19.6475  -19.3962    0.0000 O   0  0
   24.4916  -15.1427    0.0000 C   0  0
   23.2918  -13.1848    0.0000 O   0  0
   17.2414  -17.9338    0.0000 O   0  0
   16.1698  -16.0411    0.0000 O   0  0
   24.4916  -16.5545    0.0000 C   0  0
   25.7173  -14.4435    0.0000 C   0  0
   25.7173  -17.2665    0.0000 C   0  0
   26.9234  -15.1427    0.0000 C   0  0
   26.9556  -16.4197    0.0000 C   0  0
   25.7173  -18.6654    0.0000 O   0  0
   28.1362  -14.4435    0.0000 O   0  0
   28.1362  -17.2474    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  2  0
 12 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  6  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C01158

> <Synonyms>
1-O-Galloyl-beta-D-glucose
 1-Galloyl-beta-glucose
 beta-Glucogallin
 1-Galloyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Galloyl-beta-D-glucose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1288

> <Molecular_Formula>
C13H16O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.07435

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   -0.6276   -1.2345    0.0000 P   0  0
   -0.6138   -0.4448    0.0000 O   0  0
   -1.4483   -1.2345    0.0000 O   0  0
    0.2034   -1.2483    0.0000 O   0  0
   -0.6379   -2.0172    0.0000 O   0  0
   -0.6138    0.4069    0.0000 C   0  0  1  0  0  0
   -1.3517    0.8310    0.0000 C   0  0
    0.1207    0.8310    0.0000 C   0  0
   -2.0897    0.4069    0.0000 O   0  0
   -1.3517    1.6828    0.0000 O   0  0
    0.8586    0.4069    0.0000 O   0  0
    1.6793    0.4069    0.0000 P   0  0
    2.5103    0.3931    0.0000 O   0  0
    1.6897    1.1966    0.0000 O   0  0
    1.6690   -0.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C01159
HMDB01294

> <Synonyms>
2,3-Bisphospho-D-glycerate
 2,3-Disphospho-D-glycerate
 D-Greenwald ester
 DPG
2,3-Diphosphoglyceric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Bisphospho-D-glycerate

> <Canonical_Smiles>
OC(=O)[C@@H](COP(=O)(O)O)OP(=O)(O)O

> <MMDid>
1289

> <Molecular_Formula>
C3H8O10P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.959274

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2379    0.2793    0.0000 C   0  0
    0.4828    0.6897    0.0000 C   0  0
   -0.2448   -0.5483    0.0000 C   0  0
   -0.9517    0.7000    0.0000 C   0  0
    1.2000    0.2690    0.0000 C   0  0
    0.4724   -0.9690    0.0000 C   0  0
   -1.6724    0.2862    0.0000 C   0  0
    1.1931   -0.5621    0.0000 C   0  0
    1.9172    0.6724    0.0000 O   0  0
   -2.3862    0.7103    0.0000 O   0  0
   -1.6793   -0.5414    0.0000 O   0  0
    1.9069   -0.9828    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  6  8  2  0
M  END
> <Source_Id>
C01161
HMDB01336
CPD-782
DB01702

> <Synonyms>
3,4-Dihydroxyphenylacetate
 3,4-Dihydroxyphenylacetic acid
 3,4-Dihydroxyphenyl acetate
 3,4-Dihydroxyphenyl acetic acid
 Homoprotocatechuate
3,4-Dihydroxybenzeneacetic acid
3,4-dihydroxyphenylacetate
2-(3,4-Dihydroxyphenyl)Acetic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3,4-Dihydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccc(O)c(O)c1

> <MMDid>
1290

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   20.8062  -16.2641    0.0000 N   0  0
   21.9824  -15.6851    0.0000 C   0  0
   20.1427  -15.1362    0.0000 C   0  0
   20.0846  -17.3982    0.0000 N   0  0
   23.0862  -16.4329    0.0000 C   0  0  1  0  0  0
   18.7577  -15.1422    0.0000 C   0  0
   18.7697  -17.4041    0.0000 C   0  0
   24.3469  -15.9988    0.0000 C   0  0
   23.0741  -17.9339    0.0000 N   0  0
   25.4146  -16.7648    0.0000 O   0  0
   24.3469  -14.8298    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  1  0
  5  9  1  1
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C01162

> <Synonyms>
3-(Pyrazol-1-yl)-L-alanine
 beta-Pyrazol-1-ylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Pyrazol-1-yl)-L-alanine

> <Canonical_Smiles>
N[C@@H](Cn1cccn1)C(=O)O

> <MMDid>
1291

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.6586    0.1897    0.0000 C   0  0
   -0.6586   -0.6345    0.0000 C   0  0
    0.0552    0.6034    0.0000 C   0  0
   -1.3724    0.6034    0.0000 C   0  0
    0.0552   -1.0483    0.0000 C   0  0
    0.7690    0.1897    0.0000 C   0  0
   -1.3724    1.4276    0.0000 O   0  0
   -2.0862    0.1897    0.0000 O   0  0
    0.7690   -0.6345    0.0000 C   0  0
    1.4862    0.6034    0.0000 O   0  0
    0.7621    1.0172    0.0000 O   0  0
    1.4862   -1.0483    0.0000 O   0  0
    0.7621   -1.4552    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C01163

> <Synonyms>
3-Carboxy-cis,cis-muconate
 beta-Carboxy-cis,cis-muconate
 cis,cis-Butadiene-1,2,4-tricarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Carboxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C(=C\C(=O)O)/C(=O)O

> <MMDid>
1292

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    0.2828   -0.5069    0.0000 C   0  0  1  0  0  0
   -0.4276   -0.9207    0.0000 C   0  0
    0.2862    0.3138    0.0000 C   0  0  1  0  0  0
    1.7103   -0.5103    0.0000 C   0  0
   -1.1345   -0.5138    0.0000 C   0  0  1  0  0  0
   -0.4379   -1.7621    0.0000 C   0  0
    1.0000    0.7276    0.0000 C   0  0  2  0  0  0
   -0.4310    0.7241    0.0000 C   0  0
    0.2828    1.1207    0.0000 C   0  0
    1.7103    0.3069    0.0000 C   0  0
   -1.8414   -0.9276    0.0000 C   0  0  2  0  0  0
   -1.1414    0.3069    0.0000 C   0  0
   -1.1310   -2.1414    0.0000 C   0  0
    0.9966    1.5345    0.0000 C   0  0  1  0  0  0
   -1.8414   -1.7379    0.0000 C   0  0
   -2.5483   -0.5241    0.0000 C   0  0
   -1.8483   -0.1207    0.0000 C   0  0
    1.6897    1.9345    0.0000 C   0  0
    0.2966    1.9310    0.0000 C   0  0
   -2.5483   -2.1448    0.0000 C   0  0
   -3.2379   -0.9276    0.0000 C   0  0
    2.3862    1.5414    0.0000 C   0  0
   -3.2379   -1.7379    0.0000 C   0  0  2  0  0  0
    3.0793    1.9414    0.0000 C   0  0
   -3.9414   -2.1345    0.0000 O   0  0
    3.7759    1.5448    0.0000 C   0  0
    4.4690    1.9483    0.0000 C   0  0
    3.7793    0.7414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C01164
HMDB00032
LMST01010069
C01164
M_7dhchsterol_r

> <Synonyms>
Cholesta-5,7-dien-3beta-ol
 7-Dehydrocholesterol
 Provitamin D3
7-Dehydrocholesterol
LMST01010069
Cholesta-5,7-dien-3beta-ol
7-Dehydrocholesterol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cholesta-5,7-dien-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1293

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   20.9053  -16.1845    0.0000 C   0  0  2  0  0  0
   20.9053  -14.7881    0.0000 C   0  0
   22.1151  -16.8858    0.0000 C   0  0
   19.6891  -16.8858    0.0000 N   0  0
   22.1151  -14.0866    0.0000 O   0  0
   19.6891  -14.0866    0.0000 O   0  0
   23.3249  -16.1845    0.0000 C   0  0
   24.5411  -16.8858    0.0000 C   0  0
   24.5411  -18.2823    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source_Id>
C01165
HMDB02104
C01165
M_glu5sa_m

> <Synonyms>
L-Glutamate 5-semialdehyde
 L-Glutamate gamma-semialdehyde
L-Glutamic-gamma-semialdehyde
L-Glutamate 5-semialdehyde
L-Glutamate 5-semialdehyde

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Glutamate 5-semialdehyde

> <Canonical_Smiles>
N[C@@H](CCC=O)C(=O)O

> <MMDid>
1294

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   23.5495  -18.3292    0.0000 C   0  0  2  0  0  0
   24.5378  -17.2739    0.0000 C   0  0
   22.4612  -17.5343    0.0000 O   0  0
   23.1582  -19.5827    0.0000 C   0  0  1  0  0  0
   25.7058  -16.5891    0.0000 C   0  0
   23.3885  -16.5891    0.0000 C   0  0
   21.3973  -18.3108    0.0000 C   0  0  1  0  0  0
   21.8253  -19.5827    0.0000 C   0  0  1  0  0  0
   23.9409  -20.6526    0.0000 O   0  0
   25.7058  -15.2441    0.0000 N   0  0
   26.8613  -17.2495    0.0000 O   0  0
   23.3885  -15.2441    0.0000 N   0  0
   20.1316  -17.9072    0.0000 C   0  0
   21.0487  -20.6648    0.0000 O   0  0
   24.5378  -14.5775    0.0000 C   0  0
   19.8442  -16.9611    0.0000 O   0  0
   24.5378  -13.4609    0.0000 O   0  0
   18.5113  -16.9550    0.0000 P   0  0
   17.1785  -16.9550    0.0000 O   0  0
   18.4991  -18.4217    0.0000 O   0  0
   18.5113  -15.4820    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C01168
HMDB01271

> <Synonyms>
Pseudouridine 5'-phosphate
Pseudouridine 5'-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pseudouridine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)C2=CNC(=O)NC2=O

> <MMDid>
1295

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   23.5936  -17.8924    0.0000 C   0  0
   24.8082  -18.5874    0.0000 C   0  0
   26.0229  -17.8866    0.0000 C   0  0
   27.2316  -18.5815    0.0000 C   0  0
   28.4464  -17.8749    0.0000 C   0  0
   29.6610  -18.5757    0.0000 C   0  0
   30.8699  -17.8690    0.0000 N   0  0
   29.6553  -19.9773    0.0000 O   0  0
   22.3692  -18.6053    0.0000 S   0  0
   23.5883  -16.5200    0.0000 C   0  0
   22.3745  -15.8253    0.0000 C   0  0
   21.1862  -16.5176    0.0000 S   0  0
   19.9976  -15.8200    0.0000 C   0  0
   18.7851  -16.5200    0.0000 C   0  0
   17.5727  -15.8200    0.0000 C   0  0
   16.3603  -16.5200    0.0000 C   0  0
   15.1478  -15.8200    0.0000 O   0  0
   20.0026  -14.4201    0.0000 O   0  0
   16.3603  -17.9199    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
 16 19  2  0
M  END
> <Source_Id>
C01169

> <Synonyms>
S-Succinyldihydrolipoamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Succinyldihydrolipoamide

> <Canonical_Smiles>
NC(=O)CCCCC(S)CCSC(=O)CCC(=O)O

> <MMDid>
1296

> <Molecular_Formula>
C12H21NO4S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.091201

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   31.5411  -27.6995    0.0000 C   0  0  2  0  0  0
   32.6003  -25.4992    0.0000 N   0  0
   30.4235  -26.8919    0.0000 O   0  0
   31.1374  -28.9691    0.0000 C   0  0  1  0  0  0
   31.4299  -24.7971    0.0000 C   0  0
   33.7882  -24.7971    0.0000 C   0  0
   29.3468  -27.6701    0.0000 C   0  0  1  0  0  0
   29.7856  -28.9691    0.0000 C   0  0  1  0  0  0
   31.9390  -30.0634    0.0000 O   0  0
   31.4299  -23.4220    0.0000 N   0  0
   30.2538  -25.4700    0.0000 O   0  0
   33.7882  -23.4220    0.0000 C   0  0
   28.0536  -27.2605    0.0000 C   0  0
   28.9957  -30.0634    0.0000 O   0  0
   32.6003  -22.7490    0.0000 C   0  0
   27.7670  -25.9381    0.0000 O   0  0
   32.6003  -21.3975    0.0000 O   0  0
   26.4094  -25.9381    0.0000 P   0  0
   25.0577  -25.9381    0.0000 O   0  0
   26.4094  -27.2839    0.0000 O   0  0
   26.4094  -24.5748    0.0000 O   0  0
   23.6944  -25.9381    0.0000 P   0  0
   22.3426  -25.9263    0.0000 O   0  0
   23.6944  -27.2839    0.0000 O   0  0
   23.6944  -24.5748    0.0000 O   0  0
   21.1724  -26.6111    0.0000 C   0  0  2  0  0  0
   21.1724  -27.9744    0.0000 C   0  0  2  0  0  0
   19.9846  -25.9381    0.0000 O   0  0
   19.9846  -28.6765    0.0000 C   0  0  2  0  0  0
   22.3426  -28.6591    0.0000 N   0  0
   18.8142  -26.6111    0.0000 C   0  0  1  0  0  0
   18.8142  -27.9744    0.0000 C   0  0  1  0  0  0
   19.9846  -30.0283    0.0000 O   0  0
   22.3368  -30.6251    0.0000 C   0  0
   17.6264  -25.9381    0.0000 C   0  0
   17.6264  -28.6531    0.0000 O   0  0
   21.1607  -31.3039    0.0000 C   0  0
   23.5070  -31.2979    0.0000 O   0  0
   17.6264  -24.5748    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C01170

> <Synonyms>
UDP-N-acetyl-D-mannosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-mannosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
1297

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.5941  -15.4723    0.0000 C   0  0  1  0  0  0
   21.3687  -14.7794    0.0000 O   0  0
   22.5941  -16.8840    0.0000 C   0  0
   23.8004  -14.7731    0.0000 O   0  0
   20.1624  -15.4723    0.0000 C   0  0
   21.3687  -17.6026    0.0000 C   0  0
   23.8069  -17.5833    0.0000 O   0  0
   25.1928  -14.7665    0.0000 P   0  0
   20.1624  -16.8840    0.0000 C   0  0
   18.9563  -14.7794    0.0000 C   0  0
   21.3687  -18.9948    0.0000 O   0  0
   26.5915  -14.7665    0.0000 O   0  0
   25.1928  -13.3742    0.0000 O   0  0
   25.1928  -16.1652    0.0000 O   0  0
   18.9498  -17.5769    0.0000 O   0  0
   17.7435  -15.4723    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C01171

> <Synonyms>
alpha-D-Hexose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Hexose 1-phosphate

> <Canonical_Smiles>
OCC1O[C@H](OP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
1298

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   13.8789  -14.3490    0.0000 P   0  0
   14.7056  -14.3490    0.0000 O   0  0
   13.0556  -14.3490    0.0000 O   0  0
   13.8789  -13.5223    0.0000 O   0  0
   13.8789  -15.1723    0.0000 O   0  0
   15.4206  -13.9357    0.0000 C   0  0
   16.1389  -14.3490    0.0000 C   0  0  2  0  0  0
   16.1389  -15.1826    0.0000 C   0  0  2  0  0  0
   16.8497  -13.9357    0.0000 O   0  0
   16.8497  -15.6029    0.0000 C   0  0  1  0  0  0
   15.4206  -15.5926    0.0000 O   0  0
   17.5750  -14.3490    0.0000 C   0  0  2  0  0  0
   17.5750  -15.1826    0.0000 C   0  0  2  0  0  0
   16.8497  -16.4296    0.0000 O   0  0
   18.2900  -13.9357    0.0000 O   0  0
   18.2900  -15.5926    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  1
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C01172
HMDB03498

> <Synonyms>
beta-D-Glucose 6-phosphate
Beta-D-Glucose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Glucose 6-phosphate

> <Canonical_Smiles>
O[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1299

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   21.5596  -16.2013    0.0000 C   0  0
   21.5596  -17.6034    0.0000 C   0  0
   22.7769  -15.4874    0.0000 C   0  0
   20.3424  -15.5129    0.0000 C   0  0
   22.7831  -18.3107    0.0000 C   0  0
   20.3424  -18.3107    0.0000 C   0  0
   24.0006  -16.1949    0.0000 C   0  0
   22.7704  -14.1745    0.0000 O   0  0
   19.1442  -16.2013    0.0000 C   0  0
   20.3424  -14.1236    0.0000 O   0  0
   23.9813  -17.6479    0.0000 C   0  0
   19.1442  -17.6034    0.0000 C   0  0
   25.1668  -18.3617    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  2  0
 11 13  1  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C01173

> <Synonyms>
1,3,8-Naphthalenertriol
 1,3,8-Trihydroxynaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,8-Naphthalenertriol

> <Canonical_Smiles>
Oc1cc(O)c2c(O)cccc2c1

> <MMDid>
1300

> <Molecular_Formula>
C10H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.047345

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   24.9900  -23.0300    0.0000 C   0  0
   24.9900  -24.4300    0.0000 C   0  0
   26.2024  -25.1300    0.0000 C   0  0
   27.4149  -24.4300    0.0000 C   0  0
   27.4149  -23.0300    0.0000 C   0  0
   26.2024  -22.3300    0.0000 C   0  0
   28.6460  -22.3190    0.0000 O   0  0
   28.6460  -25.1410    0.0000 O   0  0
   26.2024  -26.5298    0.0000 O   0  0
   24.9732  -27.2397    0.0000 C   0  0
   28.6460  -20.9190    0.0000 C   0  0
   23.7776  -22.3300    0.0000 C   0  0
   22.5821  -23.0204    0.0000 C   0  0
   21.3947  -22.3349    0.0000 C   0  0
   20.2035  -23.0229    0.0000 O   0  0
   21.3945  -20.9302    0.0000 O   0  0
   18.9911  -23.7229    0.0000 C   0  0  2  0  0  0
   17.7661  -23.0155    0.0000 O   0  0
   16.5536  -23.7153    0.0000 C   0  0  1  0  0  0
   16.5534  -25.1153    0.0000 C   0  0  2  0  0  0
   17.7784  -25.8228    0.0000 C   0  0  1  0  0  0
   18.9909  -25.1229    0.0000 C   0  0  1  0  0  0
   15.3229  -23.0041    0.0000 C   0  0
   14.1044  -23.7067    0.0000 O   0  0
   15.3095  -25.8334    0.0000 O   0  0
   17.7782  -27.2300    0.0000 O   0  0
   20.1905  -25.8159    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  1  0
  7 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 19 23  1  1
 23 24  1  0
 20 25  1  6
 21 26  1  1
 22 27  1  6
M  END
> <Source_Id>
C01175
C03915

> <Synonyms>
1-O-Sinapoyl-beta-D-glucose
 1-O-Sinapoyl beta-D-glucoside

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-O-Sinapoyl-beta-D-glucose

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O

> <MMDid>
1301

> <Molecular_Formula>
C17H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.1213

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.2172   -0.6103    0.0000 C   0  0  1  0  0  0
    0.8897   -0.2172    0.0000 C   0  0  1  0  0  0
   -0.4759   -0.2241    0.0000 C   0  0  1  0  0  0
    0.2172   -1.3897    0.0000 C   0  0
    0.8862    0.5621    0.0000 C   0  0  1  0  0  0
    2.2310   -0.2207    0.0000 C   0  0
   -1.1379   -0.6138    0.0000 C   0  0  2  0  0  0
   -0.4793    0.5517    0.0000 C   0  0
   -0.4655   -1.7862    0.0000 C   0  0
    1.5586    0.9621    0.0000 C   0  0  2  0  0  0
    0.2103    0.9517    0.0000 C   0  0
    0.8345    1.3793    0.0000 C   0  0
    2.2414    0.5690    0.0000 C   0  0
   -1.1345   -1.3966    0.0000 C   0  0
   -1.8241   -0.2310    0.0000 C   0  0
   -1.1379    0.2724    0.0000 C   0  0
    1.5552    1.7655    0.0000 C   0  0
    2.7138    0.9414    0.0000 O   0  0
   -1.8103   -1.7931    0.0000 C   0  0
   -2.5000   -0.6207    0.0000 C   0  0
    2.2621    2.1862    0.0000 C   0  0
    0.8414    2.1724    0.0000 O   0  0
   -2.4966   -1.4034    0.0000 C   0  0
   -3.1931   -1.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 10 18  1  6
 14 19  2  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 23 24  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 20 23  1  0
M  END
> <Source_Id>
C01176
HMDB00374
C01176
M_17ahprgstrn_c
M_17ahprgstrn_r

> <Synonyms>
17alpha-Hydroxyprogesterone
 17alpha-Hydroxy-4-pregnene-3,20-dione
 Pregn-4-ene-3,20-dione-17-ol
 17alpha-Hydroxy-progesterone
17-Hydroxyprogesterone
17alpha-Hydroxyprogesterone
17alpha-Hydroxyprogesterone
17alpha-Hydroxyprogesterone

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
17alpha-Hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1302

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.5649  -14.7271    0.0000 P   0  0
   20.9419  -14.7271    0.0000 O   0  0
   18.1941  -14.7271    0.0000 O   0  0
   19.5649  -13.2865    0.0000 O   0  0
   19.5649  -16.1043    0.0000 O   0  0
   22.4832  -15.4916    0.0000 C   0  0  1  0  0  0
   23.6706  -14.8094    0.0000 C   0  0  1  0  0  0
   22.4832  -16.8812    0.0000 C   0  0  1  0  0  0
   24.8773  -15.4916    0.0000 C   0  0  2  0  0  0
   23.6644  -13.5022    0.0000 O   0  0
   23.6706  -17.5824    0.0000 C   0  0  1  0  0  0
   21.2892  -17.5634    0.0000 O   0  0
   24.8773  -16.8812    0.0000 C   0  0  1  0  0  0
   26.0647  -14.8030    0.0000 O   0  0
   23.6644  -18.9594    0.0000 O   0  0
   26.0647  -17.5698    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 11 15  1  1
 13 16  1  6
 11 13  1  0
M  END
> <Source_Id>
C01177
C04006

> <Synonyms>
Inositol 1-phosphate
 myo-Inositol 1-phosphate
 1D-myo-Inositol 1-phosphate
 D-myo-Inositol 1-phosphate
 1D-myo-Inositol 1-monophosphate
1D-myo-Inositol 3-phosphate

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Inositol 1-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
1303

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -1.0966    0.1897    0.0000 C   0  0
   -1.8103    0.6000    0.0000 C   0  0
   -0.3828    0.6000    0.0000 C   0  0
   -1.0966   -0.6379    0.0000 O   0  0
   -2.5276    0.1897    0.0000 O   0  0
   -1.8103    1.4241    0.0000 O   0  0
    0.3310    0.1897    0.0000 C   0  0
    0.3276   -0.6310    0.0000 C   0  0
    1.0414    0.6069    0.0000 C   0  0
    1.0414   -1.0448    0.0000 C   0  0
    1.7552    0.1931    0.0000 C   0  0
    1.7552   -0.6310    0.0000 C   0  0
    2.4724   -1.0448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 11 12  1  0
M  END
> <Source_Id>
C01179
P-HYDROXY-PHENYLPYRUVATE

> <Synonyms>
3-(4-Hydroxyphenyl)pyruvate
 4-Hydroxyphenylpyruvate
 p-Hydroxyphenylpyruvic acid
p-hydroxyphenylpyruvate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(4-Hydroxyphenyl)pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1ccc(O)cc1

> <MMDid>
1304

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.4793   -0.1828    0.0000 C   0  0
    1.2000    0.2276    0.0000 C   0  0
   -0.2379    0.2276    0.0000 C   0  0
    0.4793   -1.0138    0.0000 O   0  0
    1.9138   -0.1828    0.0000 O   0  0
    1.2000    1.0621    0.0000 O   0  0
   -0.9586   -0.1828    0.0000 C   0  0
   -1.6759    0.2276    0.0000 S   0  0
   -2.3966   -0.1828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C01180
HMDB01553
CPD-8969
LMFA01060170
DB02238

> <Synonyms>
4-Methylthio-2-oxobutanoic acid
 4-Methylthio-2-oxobutanoate
2-Oxo-4-methylthiobutanoic acid
2-oxomethionine
LMFA01060170
4-(Methylsulfanyl)-2-Oxobutanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
4-Methylthio-2-oxobutanoic acid

> <Canonical_Smiles>
CSCCC(=O)C(=O)O

> <MMDid>
1305

> <Molecular_Formula>
C5H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.019416

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.0621   -0.0552    0.0000 N   0  3
   -0.4103   -0.4310    0.0000 C   0  0
   -1.9517   -0.4310    0.0000 C   0  0
   -1.0690    0.8655    0.0000 C   0  0
   -1.9828    0.3241    0.0000 C   0  0
    0.2448   -0.0552    0.0000 C   0  0
    0.9034   -0.4310    0.0000 C   0  0
    1.5552   -0.0552    0.0000 C   0  0
    2.2172   -0.4310    0.0000 O   0  0
    1.5552    0.7034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
C01181
HMDB01161

> <Synonyms>
4-Trimethylammoniobutanoate
4-Trimethylammoniobutanoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Trimethylammoniobutanoate

> <Canonical_Smiles>
C[N+](C)(C)CCCC(=O)O

> <MMDid>
1306

> <Molecular_Formula>
C7H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
146.118653

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    0.4862   -2.1103    0.0000 P   0  0
   -0.2586   -2.1103    0.0000 O   0  0
    1.2379   -2.1103    0.0000 O   0  0
    0.4862   -1.3586    0.0000 O   0  0
    0.4828   -2.8586    0.0000 O   0  0
   -0.9103   -1.7345    0.0000 C   0  0
   -0.8966   -0.6345    0.0000 C   0  0
   -0.8966    0.1172    0.0000 C   0  0
   -0.1448   -0.6345    0.0000 O   0  0
   -0.8966    0.8655    0.0000 C   0  0
   -0.1448    0.1172    0.0000 O   0  0
   -0.8966    1.6172    0.0000 C   0  0
   -0.1448    0.8655    0.0000 O   0  0
   -0.2483    1.9897    0.0000 O   0  0
    0.5000    1.9966    0.0000 P   0  0
    1.2483    1.9966    0.0000 O   0  0
    0.4966    2.7448    0.0000 O   0  0
    0.4966    1.2448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source_Id>
C01182
d-ribulose-1,5-p_{2}

> <Synonyms>
D-Ribulose 1,5-bisphosphate
D-ribulose-1,5-bisphosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Ribulose 1,5-bisphosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
1307

> <Molecular_Formula>
C5H12O11P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.985489

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0034   -0.0379    0.0000 C   0  0
   -0.6414   -0.4103    0.0000 C   0  0
    0.6586   -0.4103    0.0000 C   0  0
    0.0034    0.7069    0.0000 N   0  3
   -0.6414   -1.1655    0.0000 C   0  0
    0.6586   -1.1655    0.0000 C   0  0
    0.8483    1.1138    0.0000 C   0  0
    0.0138    1.7621    0.0000 C   0  0
   -0.9034    1.1517    0.0000 O   0  5
    0.0034   -1.5483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
M  CHG  2   4   1   9  -1
M  END
> <Source_Id>
C01183
HMDB01466

> <Synonyms>
N,N-Dimethylaniline N-oxide
Nn-Dimethylaniline-n-oxide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N,N-Dimethylaniline N-oxide

> <Canonical_Smiles>
C[N+](C)([O-])c1ccccc1

> <MMDid>
1308

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   23.0606  -17.6124    0.0000 C   0  0  2  0  0  0
   24.7849  -16.5135    0.0000 N   0  3
   21.9325  -16.7883    0.0000 O   0  0
   22.6456  -18.8925    0.0000 C   0  0  1  0  0  0
   25.9889  -15.8121    0.0000 C   0  0
   23.6042  -15.8121    0.0000 C   0  0
   20.8219  -17.5890    0.0000 C   0  0  1  0  0  0
   21.2545  -18.8925    0.0000 C   0  0  1  0  0  0
   23.4523  -19.9914    0.0000 O   0  0
   25.9889  -14.4270    0.0000 C   0  0
   23.6042  -14.4270    0.0000 C   0  0
   19.5303  -17.1799    0.0000 C   0  0
   20.4829  -20.0031    0.0000 O   0  0
   24.7849  -13.7489    0.0000 C   0  0
   27.0997  -13.7430    0.0000 C   0  0
   18.7119  -18.2730    0.0000 O   0  0
   28.2745  -14.4270    0.0000 O   0  0
   27.0880  -12.5212    0.0000 O   0  0
   17.3385  -18.2730    0.0000 P   0  0
   17.3442  -16.7887    0.0000 O   0  0
   17.3325  -19.6873    0.0000 O   0  0
   15.9240  -18.2613    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  7  8  1  0
 11 14  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C01185
HMDB01132

> <Synonyms>
Nicotinate D-ribonucleotide
 beta-Nicotinate D-ribonucleotide
 Nicotinate ribonucleotide
 Nicotinic acid ribonucleotide
Nicotinic acid mononucleotide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinate D-ribonucleotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)[n+]2cccc(c2)C(=O)O

> <MMDid>
1309

> <Molecular_Formula>
C11H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
336.048995

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   -0.7172   -0.4966    0.0000 C   0  0
    0.0000   -0.0828    0.0000 C   0  0  1  0  0  0
   -1.4379   -0.0828    0.0000 C   0  0  2  0  0  0
    0.7172   -0.4966    0.0000 C   0  0
    0.0000    0.7483    0.0000 N   0  0
   -2.1552   -0.4966    0.0000 C   0  0
   -1.4379    0.7483    0.0000 N   0  0
    1.4379   -0.0828    0.0000 C   0  0
    2.1552   -0.5000    0.0000 O   0  0
    1.4345    0.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  3  7  1  6
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C01186

> <Synonyms>
(3S,5S)-3,5-Diaminohexanoate
 L-erythro-3,5-Diaminohexanoate
 (3S,5S)-3,5-Diaminocaproate
 L-erythro-3,5-Diaminocaproate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,5S)-3,5-Diaminohexanoate

> <Canonical_Smiles>
C[C@H](N)C[C@H](N)CC(=O)O

> <MMDid>
1310

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.1897   -0.4483    0.0000 C   0  0
   -0.1897   -1.2724    0.0000 C   0  0
   -0.1897    0.3793    0.0000 C   0  0
   -1.0138   -0.4483    0.0000 O   0  0
   -0.1897   -2.0966    0.0000 C   0  0
    0.6414   -1.2724    0.0000 O   0  0
   -0.1862    1.2034    0.0000 C   0  0
   -1.0138    0.3793    0.0000 O   0  0
   -0.1897   -2.9207    0.0000 C   0  0
    0.6414   -2.0966    0.0000 O   0  0
    0.4034    1.7897    0.0000 C   0  0
   -0.9000   -3.3345    0.0000 O   0  0
    0.4034    2.6172    0.0000 C   0  0
    1.1655    1.4759    0.0000 O   0  0
   -0.3103    3.0241    0.0000 O   0  0
    1.1172    3.0241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C01187
3-DEOXYOCTULOSONIC-ACID
KDO

> <Synonyms>
3-Deoxy-D-manno-octulosonate
 KDO
 2-Dehydro-3-deoxy-D-octonate
 3-Deoxy-D-manno-2-octulosonate
 3-Deoxyoctulosonic acid
3-deoxyoctulosonate
3-deoxy-D-manno-octulosonate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Deoxy-D-manno-octulosonate

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O

> <MMDid>
1311

> <Molecular_Formula>
C8H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.06887

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.1034   -0.1793    0.0000 C   0  0
    0.6138    0.2345    0.0000 C   0  0
   -0.8138    0.2345    0.0000 C   0  0
   -0.1034   -1.0000    0.0000 C   0  0
    1.3276   -0.1793    0.0000 O   0  0
    0.6138    1.0655    0.0000 O   0  0
   -1.5310   -0.1793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C01188
HMDB00023
3-HYDROXY-ISOBUTYRATE

> <Synonyms>
3-Hydroxy-2-methylpropanoate
 3-Hydroxyisobutyrate
 3-Hydroxyisobutyric acid
(S)-3-Hydroxyisobutyric acid
3-hydroxy-isobutyrate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-methylpropanoate

> <Canonical_Smiles>
CC(CO)C(=O)O

> <MMDid>
1312

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    0.2310   -0.2414    0.0000 C   0  0  1  0  0  0
   -0.4862   -0.6552    0.0000 C   0  0
    0.2310    0.5621    0.0000 C   0  0  1  0  0  0
    1.0103   -0.4897    0.0000 C   0  0
   -1.2138   -0.2414    0.0000 C   0  0  1  0  0  0
   -0.4862   -1.4552    0.0000 C   0  0
    1.0103    0.8069    0.0000 C   0  0  2  0  0  0
   -0.4862    0.9690    0.0000 C   0  0
    0.2310    1.3724    0.0000 C   0  0
    1.4724    0.1897    0.0000 C   0  0
   -1.9310   -0.6552    0.0000 C   0  0  2  0  0  0
   -1.2138    0.5621    0.0000 C   0  0
   -1.2138   -1.8655    0.0000 C   0  0
    1.3241    1.5793    0.0000 C   0  0  1  0  0  0
   -1.9310   -1.4552    0.0000 C   0  0  1  0  0  0
   -2.6552   -0.2414    0.0000 C   0  0
   -1.9276    0.1138    0.0000 C   0  0
    2.1345    1.6965    0.0000 C   0  0
    0.7828    2.2207    0.0000 C   0  0
   -2.6552   -1.8655    0.0000 C   0  0
   -3.3759   -0.6552    0.0000 C   0  0
    2.6552    1.0517    0.0000 C   0  0
   -3.3759   -1.4552    0.0000 C   0  0  2  0  0  0
    3.4897    1.1586    0.0000 C   0  0
   -4.1069   -1.8655    0.0000 O   0  0
    4.0034    0.5034    0.0000 C   0  0
    3.6621   -0.2414    0.0000 C   0  0
    4.8241    0.6034    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C01189
HMDB01170
LMST01010089
C01189
M_lthstrl_r

> <Synonyms>
5alpha-Cholest-7-en-3beta-ol
 Lathosterol
Lathosterol
LMST01010089
5alpha-Cholest-7-en-3beta-ol
5alpha-Cholest-7-en-3beta-ol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1313

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

 29 29  0  0  0  0            999 V2000
   -3.8690   -0.2586    0.0000 C   0  0
   -3.8690   -0.9690    0.0000 C   0  0  1  0  0  0
   -4.4931    0.0966    0.0000 O   0  0
   -3.3483    0.0621    0.0000 O   0  0
   -4.4931   -1.3310    0.0000 C   0  0  2  0  0  0
   -3.2517   -1.3310    0.0000 O   0  0
   -5.1069   -0.2586    0.0000 C   0  0
   -2.5586    0.0621    0.0000 P   0  0
   -5.1069   -0.9690    0.0000 C   0  0  1  0  0  0
   -4.4931   -2.0379    0.0000 O   0  0
   -1.7690    0.0621    0.0000 O   0  0
   -2.5552    0.8448    0.0000 O   0  0
   -2.5552   -0.7276    0.0000 O   0  0
   -5.7172   -1.3310    0.0000 O   0  0
   -1.0897    0.4517    0.0000 C   0  0
   -0.4103    0.0655    0.0000 C   0  0
    0.2724    0.4621    0.0000 C   0  0
    0.9517    0.0690    0.0000 C   0  0
    0.2759    1.2448    0.0000 C   0  0
    1.7310    0.4655    0.0000 C   0  0
    2.4069    0.0690    0.0000 C   0  0
    3.0931    0.4655    0.0000 C   0  0
    3.7724    0.0690    0.0000 C   0  0
    3.1000    1.2483    0.0000 C   0  0
    4.5103    0.4655    0.0000 C   0  0
    5.1897    0.0690    0.0000 C   0  0
    5.8759    0.4655    0.0000 C   0  0
    6.5586    0.0690    0.0000 C   0  0
    5.8793    1.2483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  8 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  6
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  7  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  20  21  22  23  24
M  SBL   1  2  19  24
M  SDI   1  4    4.1483    0.6690    4.1483   -0.0897
M  SDI   1  4    1.3828   -0.0897    1.3828    0.6690
M  END
> <Source_Id>
C01191

> <Synonyms>
Dolichyl D-xylosyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolichyl D-xylosyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)OC1OC[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
1314

> <Molecular_Formula>
C20H37O8P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.222607

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   -1.9793    0.4448    0.0000 C   0  0
   -1.9759   -0.3828    0.0000 O   0  0
   -1.2621    0.8552    0.0000 C   0  0
   -2.6897    0.8586    0.0000 O   0  0
   -1.9793   -1.2069    0.0000 C   0  0
   -0.5483    0.4448    0.0000 C   0  0
   -1.2655   -1.6172    0.0000 C   0  0
    0.1655    0.8552    0.0000 C   0  0
   -1.2655   -2.4448    0.0000 C   0  0
   -0.5483   -1.2069    0.0000 O   0  0
    0.8793    0.4448    0.0000 C   0  0
   -0.5483   -2.8552    0.0000 O   0  0
    1.5931    0.8552    0.0000 C   0  0
    0.2724   -2.8517    0.0000 P   0  0
    2.3103    0.4448    0.0000 C   0  0
    1.1000   -2.8517    0.0000 O   0  0
    0.2724   -2.0276    0.0000 O   0  0
    0.2724   -3.6759    0.0000 O   0  0
    3.0276    0.8655    0.0000 C   0  0
    3.0276    1.6897    0.0000 C   0  0
    2.3103    2.1000    0.0000 C   0  0
    1.5931    1.6897    0.0000 C   0  0
    0.8759    2.0966    0.0000 C   0  0
    0.1655    1.6759    0.0000 C   0  0
   -0.5517    2.0828    0.0000 C   0  0
   -1.2621    1.6586    0.0000 C   0  0
   -1.9828    2.0655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C01192
PALMITOYLGLYCERONE-PHOSPHATE

> <Synonyms>
Palmitoylglycerone phosphate
palmitoylglycerone phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Palmitoylglycerone phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O

> <MMDid>
1315

> <Molecular_Formula>
C19H37O7P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.227692

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   15.1200  -18.6900    0.0000 C   0  0
   15.1200  -20.0900    0.0000 C   0  0
   16.3324  -20.7900    0.0000 C   0  0
   17.5449  -20.0900    0.0000 C   0  0
   17.5449  -18.6900    0.0000 C   0  0
   16.3324  -17.9900    0.0000 C   0  0
   18.7760  -20.8010    0.0000 O   0  0
   18.7760  -17.9790    0.0000 O   0  0
   13.9076  -17.9900    0.0000 C   0  0
   12.7121  -18.6804    0.0000 C   0  0
   11.5247  -17.9949    0.0000 C   0  0
   10.3335  -18.6829    0.0000 O   0  0
   11.5245  -16.5902    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C01197
HMDB03501
DB01880

> <Synonyms>
Caffeate
 Caffeic acid
 3,4-Dihydroxy-trans-cinnamate
 trans-Caffeate
3,4-Dihydroxy-trans-cinnamate
3,4-Dihydroxycinnamic Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Caffeate

> <Canonical_Smiles>
OC(=O)\C=C\c1ccc(O)c(O)c1

> <MMDid>
1316

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.3103    0.1103    0.0000 C   0  0
   -0.6828    0.7655    0.0000 C   0  0
    0.4414    0.1103    0.0000 C   0  0
   -0.6862   -0.5483    0.0000 C   0  0
   -1.4448    0.7586    0.0000 C   0  0
   -0.3103    1.4138    0.0000 O   0  0
    0.8138   -0.5414    0.0000 C   0  0
   -1.4379   -0.5517    0.0000 C   0  0
   -1.8207    0.1000    0.0000 C   0  0
    1.5655   -0.5414    0.0000 C   0  0
    1.9379   -1.1931    0.0000 O   0  0
    1.9379    0.1103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  8  9  1  0
M  END
> <Source_Id>
C01198
MELILOTATE

> <Synonyms>
3-(2-Hydroxyphenyl)propanoate
 2-Hydroxyphenylpropanoate
 3-(2-Hydroxyphenyl)propionic acid
 Melilotate
 3-(2-Hydroxyphenyl)propionate
melilotate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(2-Hydroxyphenyl)propanoate

> <Canonical_Smiles>
OC(=O)CCc1ccccc1O

> <MMDid>
1317

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   35.1589  -16.6195    0.0000 N   0  0
   33.9056  -16.2279    0.0000 C   0  0
   34.8223  -18.8209    0.0000 C   0  0  2  0  0  0
   35.9189  -15.5463    0.0000 C   0  0
   33.8979  -14.9118    0.0000 C   0  0
   32.7540  -16.9015    0.0000 N   0  0
   33.7332  -18.0374    0.0000 O   0  0
   34.4227  -20.0586    0.0000 C   0  0  1  0  0  0
   35.1433  -14.5043    0.0000 N   0  0
   32.7384  -14.2460    0.0000 C   0  0
   31.5948  -16.2513    0.0000 C   0  0
   32.6757  -18.7973    0.0000 C   0  0  1  0  0  0
   33.0909  -20.0586    0.0000 C   0  0  1  0  0  0
   35.2060  -21.1238    0.0000 O   0  0
   31.5869  -14.9195    0.0000 N   0  0
   32.7384  -12.9376    0.0000 N   0  0
   31.4224  -18.4133    0.0000 C   0  0
   32.3310  -21.1238    0.0000 O   0  0
   30.3649  -18.3665    0.0000 O   0  0
   28.9471  -18.3586    0.0000 P   0  0
   27.1687  -18.3665    0.0000 O   0  0
   28.9471  -19.9018    0.0000 O   0  0
   28.9471  -16.8937    0.0000 O   0  0
   25.5237  -18.3586    0.0000 P   0  0
   24.1057  -18.3665    0.0000 O   0  0
   25.5237  -19.8234    0.0000 O   0  0
   25.5237  -16.8858    0.0000 O   0  0
   22.7269  -18.3509    0.0000 C   0  0
   21.4970  -18.7816    0.0000 C   0  0  1  0  0  0
   20.4004  -18.0530    0.0000 O   0  0
   21.1523  -20.1290    0.0000 C   0  0  2  0  0  0
   19.3429  -18.8834    0.0000 C   0  0  2  0  0  0
   19.7893  -20.1603    0.0000 C   0  0  2  0  0  0
   21.9357  -21.1004    0.0000 O   0  0
   18.0502  -18.1314    0.0000 N   0  0
   19.0450  -21.1945    0.0000 O   0  0
   16.8046  -17.3872    0.0000 C   0  0
   15.5356  -18.0923    0.0000 N   0  0
   16.8282  -15.9300    0.0000 N   0  0
   14.2822  -17.3558    0.0000 C   0  0
   13.0132  -18.0610    0.0000 C   0  0
   11.7676  -17.3167    0.0000 C   0  0
   10.4830  -18.0217    0.0000 C   0  0  1  0  0  0
    9.3001  -17.2461    0.0000 C   0  0
   10.5377  -19.4788    0.0000 N   0  0
    8.0308  -17.9590    0.0000 O   0  0
    9.2530  -15.7892    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 37 38  1  0
 37 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 44 46  1  0
 44 47  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
M  END
> <Source_Id>
C01201

> <Synonyms>
N(omega)-(ADP-D-ribosyl)-L-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N(omega)-(ADP-D-ribosyl)-L-arginine

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
1318

> <Molecular_Formula>
C21H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.17279

$$$$

  SciTegic01210910582D

 36 36  0  0  1  0            999 V2000
   20.3757  -16.3679    0.0000 O   0  0
   21.7821  -16.3679    0.0000 P   0  0
   23.1885  -16.3679    0.0000 O   0  0
   21.7821  -17.7743    0.0000 O   0  0
   21.7821  -14.9615    0.0000 O   0  0
   24.5940  -23.3297    0.0000 P   0  0
   24.5940  -22.0639    0.0000 O   0  0
   23.1876  -23.3297    0.0000 O   0  0
   24.5940  -24.7362    0.0000 O   0  0
   25.8598  -23.3297    0.0000 O   0  0
   24.5940  -16.4382    0.0000 O   0  0
   27.4056  -22.0639    0.0000 P   0  0
   27.4056  -20.6575    0.0000 O   0  0
   25.9991  -22.0639    0.0000 O   0  0
   27.4056  -23.4000    0.0000 O   0  0
   28.8120  -22.0639    0.0000 O   0  0
   25.7191  -19.9543    0.0000 C   0  0  1  0  0  0
   25.7191  -18.5479    0.0000 C   0  0  1  0  0  0
   24.5940  -20.6575    0.0000 C   0  0  2  0  0  0
   24.5940  -17.8446    0.0000 C   0  0  2  0  0  0
   26.9146  -17.8446    0.0000 O   0  0
   23.3985  -19.9543    0.0000 C   0  0  2  0  0  0
   23.3985  -18.5479    0.0000 C   0  0  1  0  0  0
   28.3210  -17.8446    0.0000 P   0  0
   22.1327  -20.6575    0.0000 O   0  0
   29.7275  -17.8446    0.0000 O   0  0
   28.3210  -19.2511    0.0000 O   0  0
   28.3210  -16.4382    0.0000 O   0  0
   20.7966  -20.6575    0.0000 P   0  0
   19.3902  -20.6575    0.0000 O   0  0
   20.7966  -22.0639    0.0000 O   0  0
   20.7963  -19.2511    0.0000 O   0  0
   24.5940  -15.0318    0.0000 P   0  0
   24.5940  -13.6253    0.0000 O   0  0
   26.0004  -15.0318    0.0000 O   0  0
   23.1876  -15.0318    0.0000 O   0  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 12 16  1  0
 17 13  1  6
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  1
 19 22  1  0
 19  7  1  1
 20 23  1  0
 20 11  1  6
 21 24  1  0
 22 25  1  1
 23  4  1  1
 24 26  1  0
 24 27  1  0
 24 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 22 23  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
M  END
> <Source_Id>
C01204

> <Synonyms>
myo-Inositol hexakisphosphate
 Phytic acid
 Phytate
 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
 D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
 myo-Inositol 1,2,3,4,5,6-hexakisphosphate
 Inositol 1,2,3,4,5,6-hexakisphosphate
 1D-myo-Inositol hexakisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
myo-Inositol hexakisphosphate

> <Canonical_Smiles>
OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
1319

> <Molecular_Formula>
C6H18O24P6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.861382

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   28.8045  -20.6044    0.0000 C   0  0  1  0  0  0
   30.0219  -19.9019    0.0000 C   0  0
   27.5928  -19.9019    0.0000 C   0  0
   28.8045  -21.9975    0.0000 C   0  0
   31.2335  -20.6044    0.0000 O   0  0
   30.0160  -18.4971    0.0000 O   0  0
   26.3870  -20.6044    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C01205
HMDB02299
C03284

> <Synonyms>
(R)-3-Amino-2-methylpropanoate
 D-3-Amino-isobutanoate
R-b-aminoisobutyric acid
L-3-Amino-isobutanoate

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Amino-2-methylpropanoate

> <Canonical_Smiles>
C[C@H](CN)C(=O)O

> <MMDid>
1320

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   20.0744  -16.7719    0.0000 C   0  0
   19.3566  -15.5607    0.0000 C   0  0
   21.4652  -16.7656    0.0000 C   0  0
   19.3823  -18.1232    0.0000 O   0  0
   20.0553  -14.3366    0.0000 C   0  0
   17.9595  -15.5670    0.0000 O   0  0
   22.1639  -15.5413    0.0000 C   0  0
   21.4717  -14.3237    0.0000 C   0  0
   23.5611  -15.5413    0.0000 C   0  0
   24.2532  -16.7528    0.0000 C   0  0
   25.6504  -16.7528    0.0000 C   0  0
   23.5547  -18.1676    0.0000 O   0  0
   26.3427  -18.1741    0.0000 O   0  0
   26.3427  -15.5413    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
  7  8  2  0
M  END
> <Source_Id>
C01207
HMDB03503
CPD-7022
CPD-6982
3-34-DIHYDROXYPHENYLLACTATE

> <Synonyms>
3-(3,4-Dihydroxyphenyl)lactate
3-(3,4-Dihydroxyphenyl)lactic acid
R(-)-3,4-dihydroxyphenyllactate
R(+)-3,4-dihydroxyphenyllactate
3-(3,4-dihydroxyphenyl)lactate

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(3,4-Dihydroxyphenyl)lactate

> <Canonical_Smiles>
OC(Cc1ccc(O)c(O)c1)C(=O)O

> <MMDid>
1321

> <Molecular_Formula>
C9H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.052825

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.3759   -0.0690    0.0000 O   0  0
    1.1517   -0.0655    0.0000 P   0  0
   -0.3034    0.3241    0.0000 C   0  0
    1.9379   -0.0655    0.0000 O   0  0
    1.1517    0.7207    0.0000 O   0  0
    1.1517   -0.8448    0.0000 O   0  0
   -0.9759   -0.0690    0.0000 C   0  0
   -1.8448    0.3241    0.0000 N   0  0
   -2.6483   -0.2517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C01210

> <Synonyms>
N-Methylethanolamine phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylethanolamine phosphate

> <Canonical_Smiles>
CNCCOP(=O)(O)O

> <MMDid>
1322

> <Molecular_Formula>
C3H10NO4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.034746

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   29.0332  -19.9731    0.0000 C   0  0
   27.8176  -20.6684    0.0000 C   0  0
   30.2427  -20.6627    0.0000 C   0  0  1  0  0  0
   26.6079  -19.9788    0.0000 C   0  0  2  0  0  0
   31.4583  -19.9614    0.0000 C   0  0
   30.2427  -22.0650    0.0000 N   0  0
   25.3924  -20.6742    0.0000 C   0  0
   26.6021  -18.5705    0.0000 O   0  0
   32.6738  -20.6567    0.0000 O   0  0
   31.4524  -18.5588    0.0000 O   0  0
   24.1768  -19.9848    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C01211
HMDB00450

> <Synonyms>
Procollagen 5-hydroxy-L-lysine
 Procollagen L-erythro-5-hydroxy-L-lysine
5-Hydroxylysine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Procollagen 5-hydroxy-L-lysine

> <Canonical_Smiles>
NC[C@H](O)CC[C@H](N)C(=O)O

> <MMDid>
1323

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210910582D

 49 51  0  0  1  0            999 V2000
   22.5023  -24.0992    0.0000 C   0  0  2  0  0  0
   22.5023  -25.4686    0.0000 C   0  0  1  0  0  0
   21.3137  -23.4233    0.0000 O   0  0
   23.6795  -23.4233    0.0000 O   0  0
   21.3137  -26.1562    0.0000 C   0  0  2  0  0  0
   23.8368  -26.6982    0.0000 N   0  0
   20.1425  -24.0992    0.0000 C   0  0  1  0  0  0
   25.0371  -23.4233    0.0000 P   0  0
   20.1425  -25.4686    0.0000 C   0  0  1  0  0  0
   21.3137  -27.5198    0.0000 O   0  0
   23.8368  -28.0615    0.0000 C   0  0
   18.9713  -23.4233    0.0000 C   0  0
   26.3890  -23.4233    0.0000 O   0  0
   25.0371  -22.0656    0.0000 O   0  0
   25.0371  -24.7751    0.0000 O   0  0
   18.9653  -26.1387    0.0000 O   0  0
   20.1366  -28.1898    0.0000 C   0  0
   25.0138  -28.7317    0.0000 C   0  0
   22.6656  -28.7376    0.0000 O   0  0
   18.9596  -22.0247    0.0000 O   0  0
   27.7408  -23.4233    0.0000 P   0  0
   20.1308  -29.5476    0.0000 C   0  0
   18.9653  -27.5138    0.0000 C   0  0
   29.1044  -23.4233    0.0000 O   0  0
   27.7467  -22.0656    0.0000 O   0  0
   27.7408  -24.7751    0.0000 O   0  0
   18.6390  -30.7012    0.0000 N   0  0
   21.3021  -30.2235    0.0000 O   0  0
   29.3957  -24.7518    0.0000 C   0  0
   18.6216  -32.0414    0.0000 C   0  0
   30.6835  -25.1656    0.0000 C   0  0  1  0  0  0
   17.3222  -32.4843    0.0000 C   0  0
   19.7636  -32.8106    0.0000 C   0  0
   31.7615  -24.3731    0.0000 O   0  0
   31.1205  -26.4533    0.0000 C   0  0  2  0  0  0
   16.2092  -31.6977    0.0000 O   0  0
   17.3222  -33.8419    0.0000 O   0  0
   32.8746  -25.1888    0.0000 C   0  0  2  0  0  0
   32.4666  -26.4533    0.0000 C   0  0  2  0  0  0
   30.3281  -27.5547    0.0000 O   0  0
   33.9349  -22.9803    0.0000 N   0  0
   33.2766  -27.5488    0.0000 O   0  0
   32.7637  -22.2870    0.0000 C   0  0
   35.1237  -22.2870    0.0000 C   0  0
   32.7637  -20.9118    0.0000 N   0  0
   31.5867  -22.9572    0.0000 O   0  0
   35.1237  -20.9118    0.0000 C   0  0
   33.9408  -20.2359    0.0000 C   0  0
   33.9349  -18.8899    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 27 30  1  0
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 38 41  1  1
 39 42  1  6
 41 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  2  0
 44 47  2  0
 45 48  1  0
 48 49  2  0
  7  9  1  0
 38 39  1  0
 47 48  1  0
M  END
> <Source_Id>
C01212

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanine

> <Canonical_Smiles>
CC(NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)O

> <MMDid>
1324

> <Molecular_Formula>
C23H36N4O20P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.13982

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.3103    2.2345    0.0000 N   0  0
   -0.3897    2.0448    0.0000 C   0  0  1  0  0  0
    0.8793    1.7828    0.0000 C   0  0
    0.5690    2.9138    0.0000 C   0  0
   -0.6069    1.3724    0.0000 C   0  0  1  0  0  0
   -0.9793    2.4793    0.0000 O   0  0
    1.4897    2.1793    0.0000 C   0  0
    0.9207    1.0586    0.0000 N   0  0
    1.2966    2.8793    0.0000 N   0  0
   -1.3414    1.3724    0.0000 C   0  0  1  0  0  0
   -0.1793    0.7931    0.0000 O   0  0
   -1.5655    2.0552    0.0000 C   0  0  1  0  0  0
    2.1379    1.8552    0.0000 C   0  0
    1.5724    0.7310    0.0000 C   0  0
   -1.7035    0.8586    0.0000 O   0  0
   -2.2448    2.2724    0.0000 C   0  0
    2.1793    1.1310    0.0000 N   0  0
    2.7655    2.2207    0.0000 N   0  0
   -2.4690    0.8621    0.0000 P   0  0
   -3.2207    1.8035    0.0000 O   0  0
   -3.1724    0.8448    0.0000 O   0  0
   -2.4759    0.1379    0.0000 O   0  0
   -2.5310    1.6483    0.0000 O   0  0
   -4.4276    1.2862    0.0000 P   0  0
   -4.4276   -0.1690    0.0000 O   0  0
   -4.4379    1.9931    0.0000 O   0  0
   -5.1483    1.3000    0.0000 O   0  0
   -4.4276   -1.6552    0.0000 P   0  0
   -3.6448   -1.6552    0.0000 O   0  0
   -4.4310   -2.4379    0.0000 O   0  0
   -5.1448   -1.6552    0.0000 O   0  0
   -2.9690   -1.2621    0.0000 C   0  0
   -2.2931   -1.6517    0.0000 C   0  0
   -1.6138   -1.2586    0.0000 C   0  0
   -2.2931   -2.4345    0.0000 C   0  0
   -2.2966   -0.8690    0.0000 C   0  0
   -0.9862   -1.6207    0.0000 C   0  0
   -1.6172   -0.4759    0.0000 O   0  0
   -0.3103   -1.2276    0.0000 N   0  0
   -0.9897   -2.4035    0.0000 O   0  0
    0.3655   -1.6172    0.0000 C   0  0
    1.0414   -1.2207    0.0000 C   0  0
    1.7172   -1.6103    0.0000 C   0  0
    2.3966   -1.2172    0.0000 N   0  0
    1.7138   -2.3966    0.0000 O   0  0
    3.0724   -1.6069    0.0000 C   0  0
    3.7483   -1.2138    0.0000 C   0  0
    4.4241   -1.6035    0.0000 S   0  0
    5.1000   -1.2103    0.0000 C   0  0
    5.7759   -1.6000    0.0000 C   0  0  1  0  0  0
    5.0931   -0.4276    0.0000 O   0  0
    6.4517   -1.2069    0.0000 C   0  0
    5.7655   -2.3828    0.0000 C   0  0
    7.1276   -1.5966    0.0000 O   0  0
    6.4448   -0.4241    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  1
 52 54  1  0
 52 55  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01213

> <Synonyms>
(R)-Methylmalonyl-CoA
 L-Methylmalonyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Methylmalonyl-CoA

> <Canonical_Smiles>
C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1325

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   20.9084  -15.4648    0.0000 C   0  0  1  0  0  0
   22.1137  -14.7659    0.0000 C   0  0  1  0  0  0
   20.9084  -16.8752    0.0000 C   0  0  2  0  0  0
   19.7030  -14.7659    0.0000 N   0  0
   23.3381  -15.4648    0.0000 C   0  0  2  0  0  0
   22.1137  -13.3747    0.0000 O   0  0
   22.1137  -17.5869    0.0000 C   0  0  1  0  0  0
   19.6965  -17.5676    0.0000 O   0  0
   23.3381  -16.8752    0.0000 C   0  0  1  0  0  0
   24.5435  -14.7659    0.0000 O   0  0
   22.1137  -18.9780    0.0000 O   0  0
   24.5498  -17.5676    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C01214

> <Synonyms>
1-Amino-1-deoxy-scyllo-inositol
 scyllo-Inosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Amino-1-deoxy-scyllo-inositol

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1326

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.2759    0.0931    0.0000 C   0  0
    0.4379    0.5103    0.0000 C   0  0
   -0.9897    0.5069    0.0000 C   0  0
   -0.2724   -0.7345    0.0000 C   0  0
    1.1552    0.1000    0.0000 N   0  0
   -1.7069    0.0897    0.0000 C   0  0
    0.4414   -1.1448    0.0000 O   0  0
   -0.9897   -1.1483    0.0000 O   0  0
    1.8724    0.5138    0.0000 C   0  0
   -2.4241    0.5034    0.0000 O   0  0
   -1.7069   -0.7379    0.0000 O   0  0
    2.5897    0.1034    0.0000 C   0  0
    1.8690    1.3448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C01215

> <Synonyms>
2-(Acetamidomethylene)succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(Acetamidomethylene)succinate

> <Canonical_Smiles>
CC(=O)N\C=C(\CC(=O)O)/C(=O)O

> <MMDid>
1327

> <Molecular_Formula>
C7H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.048074

$$$$

  SciTegic01210910582D

 53 56  0  0  1  0            999 V2000
    2.3059   -6.0951    0.0000 C   0  0
    2.3059   -6.9302    0.0000 C   0  0
    3.0276   -5.6741    0.0000 N   0  0
    1.5807   -5.6852    0.0000 C   0  0
    3.0310   -7.3477    0.0000 N   0  0
    1.5807   -7.3512    0.0000 N   0  0
    3.7561   -6.0917    0.0000 C   0  0  2  0  0  0
    0.8743   -6.0951    0.0000 N   0  0
    1.5807   -4.8612    0.0000 O   0  0
    3.7596   -6.9336    0.0000 C   0  0  2  0  0  0
    0.8743   -6.9302    0.0000 C   0  0
    4.4668   -5.6776    0.0000 C   0  0  2  0  0  0
    0.1648   -7.3366    0.0000 N   0  0
    5.1767   -6.0841    0.0000 N   0  0
    4.4814   -4.8758    0.0000 C   0  0
    5.8932   -5.6816    0.0000 C   0  0
    5.8932   -4.8508    0.0000 C   0  0
    6.6031   -6.0991    0.0000 C   0  0
    6.6031   -4.4366    0.0000 C   0  0
    7.3249   -5.6816    0.0000 C   0  0
    7.3249   -4.8508    0.0000 C   0  0
    8.0389   -4.4366    0.0000 C   0  0
    8.7530   -4.8431    0.0000 C   0  0  1  0  0  0
    9.4637   -4.4332    0.0000 C   0  0  1  0  0  0
    8.7530   -5.6671    0.0000 O   0  0
   10.1736   -4.8431    0.0000 C   0  0  1  0  0  0
    9.4637   -3.6092    0.0000 O   0  0
   10.8918   -4.4297    0.0000 C   0  0
   10.1811   -5.6637    0.0000 O   0  0
   11.6059   -4.8397    0.0000 O   0  0
   12.3857   -4.5832    0.0000 C   0  0  1  0  0  0
   13.0520   -5.0629    0.0000 O   0  0
   12.6421   -3.8000    0.0000 C   0  0  1  0  0  0
   13.7150   -4.5866    0.0000 C   0  0  1  0  0  0
   13.4695   -3.8034    0.0000 C   0  0  1  0  0  0
   12.1589   -3.1294    0.0000 O   0  0
   14.4947   -4.8431    0.0000 C   0  0
   13.9527   -3.1329    0.0000 O   0  0
   14.6634   -5.6526    0.0000 O   0  0
   15.4839   -5.6526    0.0000 P   0  0
   16.3113   -5.6526    0.0000 O   0  0
   15.4839   -4.8286    0.0000 O   0  0
   15.4839   -6.4766    0.0000 O   0  0
   17.0911   -5.9125    0.0000 C   0  0  1  0  0  0
   17.2598   -6.7220    0.0000 C   0  0
   17.7064   -5.3671    0.0000 C   0  0
   16.6445   -7.2639    0.0000 C   0  0
   18.4902   -5.6270    0.0000 O   0  0
   17.5418   -4.5576    0.0000 O   0  0
   16.8056   -8.0693    0.0000 C   0  0
   16.1904   -8.6189    0.0000 O   0  0
   17.5853   -8.3333    0.0000 O   0  0
    4.4736   -7.3471    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  1
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  1  6
 26 28  1  0
 26 29  1  1
 28 30  1  0
 31 30  1  6
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  1
 35 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 41 44  1  0
 44 45  1  0
 44 46  1  6
 45 47  1  0
 46 48  1  0
 46 49  2  0
 47 50  1  0
 50 51  1  0
 50 52  2  0
  7 10  1  0
  8 11  1  0
 20 21  2  0
 34 35  1  0
  1  2  2  0
 10 53  1  6
M  END
> <Source_Id>
C01217

> <Synonyms>
5,6,7,8-Tetrahydromethanopterin
 H4MPT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6,7,8-Tetrahydromethanopterin

> <Canonical_Smiles>
C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)[C@@H]3NC4=C(N[C@H]3C)N=C(N)NC4=O

> <MMDid>
1328

> <Molecular_Formula>
C30H45N6O16P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.262971

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   20.8730  -19.6842    0.0000 P   0  0
   22.2727  -19.6842    0.0000 O   0  0
   19.4671  -19.6842    0.0000 O   0  0
   20.8730  -18.2782    0.0000 O   0  0
   20.8730  -21.0838    0.0000 O   0  0
   23.2790  -19.0134    0.0000 C   0  0
   23.2790  -17.6073    0.0000 C   0  0
   23.2790  -16.2078    0.0000 C   0  0
   24.7753  -17.6202    0.0000 O   0  0
   23.2790  -14.8017    0.0000 C   0  0
   24.7753  -16.2142    0.0000 O   0  0
   23.2790  -13.4022    0.0000 C   0  0
   21.9180  -14.7446    0.0000 O   0  0
   23.2790  -11.9960    0.0000 C   0  0
   24.6849  -13.4022    0.0000 O   0  0
   22.0664  -11.2995    0.0000 O   0  0
   24.4979  -11.2995    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C01218
CPD-339

> <Synonyms>
6-Phospho-2-dehydro-D-gluconate
 2-Dehydro-D-gluconate 6-phosphate
6-phospho-2-dehydro-D-gluconate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Phospho-2-dehydro-D-gluconate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(=O)C(=O)O

> <MMDid>
1329

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.4655   -0.2552    0.0000 C   0  0  2  0  0  0
    3.9793    1.1000    0.0000 N   0  0
    2.8000    0.2310    0.0000 O   0  0
    3.2207   -1.0069    0.0000 C   0  0  1  0  0  0
    3.2724    1.5069    0.0000 C   0  0
    4.6862    1.4931    0.0000 C   0  0
    2.1414   -0.2414    0.0000 C   0  0  1  0  0  0
    2.4000   -1.0069    0.0000 C   0  0  1  0  0  0
    3.7000   -1.6586    0.0000 O   0  0
    3.2724    2.3172    0.0000 N   0  0
    2.5724    1.1103    0.0000 O   0  0
    4.6828    2.3138    0.0000 C   0  0
    1.3759   -0.0034    0.0000 C   0  0
    1.9379   -1.6690    0.0000 O   0  0
    3.9793    2.7276    0.0000 C   0  0
    0.5690   -0.0034    0.0000 O   0  0
    3.9828    3.5345    0.0000 N   0  0
   -0.2379   -0.0034    0.0000 P   0  0
   -1.0483   -0.0034    0.0000 O   0  0
   -0.2379   -0.8103    0.0000 O   0  0
   -0.2379    0.8034    0.0000 O   0  0
   -1.8552   -0.0034    0.0000 P   0  0
   -2.6655    0.0000    0.0000 O   0  0
   -1.8586   -0.8103    0.0000 O   0  0
   -1.8552    0.8034    0.0000 O   0  0
   -3.3621   -0.4000    0.0000 C   0  0  2  0  0  0
   -3.3621   -1.2069    0.0000 C   0  0  1  0  0  0
   -4.0690    0.0000    0.0000 O   0  0
   -4.0690   -1.6172    0.0000 C   0  0  2  0  0  0
   -2.6655   -1.6172    0.0000 O   0  0
   -4.7690   -0.4000    0.0000 C   0  0  1  0  0  0
   -4.7690   -1.2069    0.0000 C   0  0
   -4.0690   -2.4172    0.0000 O   0  0
   -5.4621    0.0000    0.0000 C   0  0
   -5.4621   -1.6172    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C01219

> <Synonyms>
CDP-4-dehydro-6-deoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-4-dehydro-6-deoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[C@H](O)[C@@H](O)C1=O

> <MMDid>
1330

> <Molecular_Formula>
C15H23N3O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.060446

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   18.2994  -14.7637    0.0000 P   0  0
   19.6992  -14.7637    0.0000 O   0  0
   16.9059  -14.7637    0.0000 O   0  0
   18.2994  -13.3702    0.0000 O   0  0
   18.2994  -16.1637    0.0000 O   0  0
   20.9064  -15.4637    0.0000 C   0  0  1  0  0  0
   22.1137  -14.7637    0.0000 C   0  0  1  0  0  0
   20.9064  -16.8763    0.0000 C   0  0  1  0  0  0
   23.3401  -15.4637    0.0000 C   0  0  2  0  0  0
   22.1137  -13.4402    0.0000 O   0  0
   22.1137  -17.5892    0.0000 C   0  0  1  0  0  0
   19.6927  -17.5698    0.0000 O   0  0
   23.3401  -16.8763    0.0000 C   0  0  1  0  0  0
   24.5473  -14.7637    0.0000 O   0  0
   22.1137  -18.9889    0.0000 O   0  0
   24.5537  -17.5698    0.0000 O   0  0
   25.9406  -17.5698    0.0000 P   0  0
   27.3404  -17.5698    0.0000 O   0  0
   25.9406  -16.1700    0.0000 O   0  0
   25.9406  -18.9633    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 11 15  1  1
 13 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 11 13  1  0
M  END
> <Source_Id>
C01220
HMDB00968

> <Synonyms>
1D-myo-Inositol 1,4-bisphosphate
 D-myo-Inositol 1,4-bisphosphate
 myo-Inositol 1,4-bisphosphate
 Inositol 1,4-bisphosphate
1D-Myo-inositol 1,4-bisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4-bisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
1331

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   16.8495  -16.1777    0.0000 C   0  0  1  0  0  0
   17.0930  -15.4147    0.0000 C   0  0  2  0  0  0
   16.0443  -16.1777    0.0000 C   0  0  2  0  0  0
   17.2779  -17.1043    0.0000 O   0  0
   17.8388  -14.7695    0.0000 O   0  0
   16.4451  -14.9475    0.0000 O   0  0
   15.8042  -15.4147    0.0000 C   0  0  1  0  0  0
   15.2495  -16.4944    0.0000 C   0  0
   15.8283  -16.9477    0.0000 O   0  0
   16.4624  -18.0944    0.0000 C   0  0  1  0  0  0
   17.8422  -13.9754    0.0000 C   0  0  2  0  0  0
   15.0480  -15.1635    0.0000 C   0  0
   14.6189  -16.0031    0.0000 O   0  0
   16.4624  -18.8988    0.0000 C   0  0  2  0  0  0
   15.7621  -17.6935    0.0000 O   0  0
   17.1488  -13.5677    0.0000 C   0  0  2  0  0  0
   18.5391  -13.5677    0.0000 C   0  0  1  0  0  0
   15.7621  -19.3066    0.0000 C   0  0  1  0  0  0
   17.1523  -19.2962    0.0000 N   0  0
   15.0686  -18.0944    0.0000 C   0  0  2  0  0  0
   17.1488  -12.7591    0.0000 C   0  0  1  0  0  0
   16.2258  -14.0030    0.0000 N   0  0
   18.5391  -12.7591    0.0000 C   0  0  2  0  0  0
   19.2324  -13.9685    0.0000 O   0  0
   15.0686  -18.8988    0.0000 C   0  0  2  0  0  0
   15.7586  -20.0924    0.0000 O   0  0
   14.3871  -17.7018    0.0000 C   0  0
   17.8422  -12.3616    0.0000 C   0  0  2  0  0  0
   16.5741  -12.1216    0.0000 O   0  0
   15.5392  -13.5987    0.0000 C   0  0
   19.3719  -12.5672    0.0000 O   0  0
   14.3788  -19.2962    0.0000 O   0  0
   17.8388  -11.5641    0.0000 N   0  0
   15.5427  -12.8046    0.0000 N   0  0
   14.8458  -13.9961    0.0000 N   0  0
   20.1702  -12.5672    0.0000 P   0  0
   18.5288  -11.1633    0.0000 C   0  0
   20.9719  -12.5741    0.0000 O   0  0
   20.1736  -11.7732    0.0000 O   0  0
   20.1667  -13.3690    0.0000 O   0  0
   19.2221  -11.5607    0.0000 N   0  0
   18.5253  -10.3635    0.0000 N   0  0
   17.8664  -18.8830    0.0000 C   0  0
   13.7006  -18.0956    0.0000 O   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  0
 10  4  1  1
 11  5  1  6
  7 12  1  6
  8 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  1
 18 25  1  0
 18 26  1  6
 20 27  1  6
 21 28  1  0
 21 29  1  6
 22 30  1  0
 23 31  1  6
 25 32  1  1
 28 33  1  1
 30 34  1  0
 30 35  2  0
 31 36  1  0
 33 37  1  0
 36 38  1  0
 36 39  1  0
 36 40  2  0
 37 41  1  0
 37 42  2  0
  6  7  1  0
 20 25  1  0
 23 28  1  0
 19 43  1  0
  1  2  1  0
 27 44  1  0
M  END
> <Source_Id>
C01221

> <Synonyms>
Dihydrostreptomycin 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrostreptomycin 6-phosphate

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO

> <MMDid>
1332

> <Molecular_Formula>
C21H42N7O15P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.247655

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    3.9345    1.2517    0.0000 N   0  0
    3.1621    1.4966    0.0000 C   0  0
    3.3034   -0.0759    0.0000 C   0  0  2  0  0  0
    4.4138    1.9035    0.0000 C   0  0
    3.1621    2.3138    0.0000 C   0  0
    2.4552    1.0862    0.0000 N   0  0
    2.6448    0.3897    0.0000 O   0  0
    3.0552   -0.8483    0.0000 C   0  0  1  0  0  0
    3.9379    2.5655    0.0000 N   0  0
    2.4552    2.7207    0.0000 C   0  0
    1.7552    1.4966    0.0000 C   0  0
    1.9966   -0.0759    0.0000 C   0  0  1  0  0  0
    2.2414   -0.8483    0.0000 C   0  0  1  0  0  0
    3.5276   -1.5035    0.0000 O   0  0
    1.7552    2.3138    0.0000 N   0  0
    2.4483    3.5276    0.0000 O   0  0
    1.0552    1.1000    0.0000 N   0  0
    1.2310    0.1759    0.0000 C   0  0
    1.7655   -1.5035    0.0000 O   0  0
    0.6276   -0.3621    0.0000 O   0  0
   -0.1793   -0.3621    0.0000 P   0  0
   -0.9897   -0.3621    0.0000 O   0  0
   -0.1828   -1.1690    0.0000 O   0  0
   -0.1793    0.4483    0.0000 O   0  0
   -1.7931   -0.3621    0.0000 P   0  0
   -2.5966   -0.3621    0.0000 O   0  0
   -1.7931   -1.1690    0.0000 O   0  0
   -1.7931    0.4483    0.0000 O   0  0
   -3.2966   -0.7690    0.0000 C   0  0  2  0  0  0
   -3.2966   -1.5862    0.0000 C   0  0  2  0  0  0
   -4.0034   -0.3655    0.0000 O   0  0
   -4.0034   -2.0000    0.0000 C   0  0  2  0  0  0
   -2.5966   -1.9897    0.0000 O   0  0
   -4.7034   -0.7690    0.0000 C   0  0  1  0  0  0
   -4.7034   -1.5862    0.0000 C   0  0
   -4.0069   -2.8069    0.0000 O   0  0
   -5.4035   -0.3655    0.0000 C   0  0
   -5.4035   -1.9862    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  1
 34 37  1  1
 35 38  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C01222
HMDB01346

> <Synonyms>
GDP-4-dehydro-6-deoxy-D-mannose
 GDP-4-dehydro-6-deoxy-D-talose
 GDP-4-oxo-6-deoxy-D-mannose
 GDP-4-dehydro-D-rhamnose
 GDP-4-keto-6-deoxy-D-mannose
GDP-4-Dehydro-6-deoxy-D-mannose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
GDP-4-dehydro-6-deoxy-D-mannose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)C1=O

> <MMDid>
1333

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.066594

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   -0.3621    0.3586    0.0000 C   0  0  1  0  0  0
   -0.3621   -0.4241    0.0000 N   0  0
   -1.1759    0.7621    0.0000 C   0  0
    0.3069    0.7483    0.0000 C   0  0
    0.3069   -0.8069    0.0000 C   0  0
   -1.9552    0.3241    0.0000 C   0  0
    0.3034    1.5207    0.0000 O   0  0
    0.9793    0.3621    0.0000 O   0  0
    0.9793   -0.4241    0.0000 C   0  0
    0.3069   -1.5828    0.0000 O   0  0
   -1.9552   -0.6276    0.0000 C   0  0
   -0.3655    1.9069    0.0000 C   0  0
    1.6483   -0.8069    0.0000 N   0  3
   -1.2759   -1.0172    0.0000 C   0  0
    2.6103   -0.2931    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  3  0
M  CHG  1  13   1
M  END
> <Source_Id>
C01223

> <Synonyms>
Methyl 2-diazoacetamidohexonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl 2-diazoacetamidohexonate

> <Canonical_Smiles>
CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC

> <MMDid>
1334

> <Molecular_Formula>
C9H16N3O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
214.119716

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   22.8794  -17.1117    0.0000 C   0  0  1  0  0  0
   24.0630  -16.4318    0.0000 C   0  0  1  0  0  0
   22.8794  -18.4968    0.0000 C   0  0  1  0  0  0
   21.6960  -16.4318    0.0000 O   0  0
   25.2654  -17.1117    0.0000 C   0  0  2  0  0  0
   24.0630  -15.1995    0.0000 O   0  0
   24.0630  -19.1955    0.0000 C   0  0  1  0  0  0
   21.6896  -19.1767    0.0000 O   0  0
   20.3235  -16.4318    0.0000 P   0  0
   25.2654  -18.4968    0.0000 C   0  0  1  0  0  0
   26.4489  -16.4256    0.0000 O   0  0
   24.0630  -20.5678    0.0000 O   0  0
   18.9576  -16.4318    0.0000 O   0  0
   20.3235  -15.0595    0.0000 O   0  0
   20.3235  -17.7980    0.0000 O   0  0
   26.4553  -19.1829    0.0000 O   0  0
   17.7740  -15.7457    0.0000 C   0  0
   17.7550  -13.8003    0.0000 C   0  0
   17.7550  -12.4280    0.0000 C   0  0
   18.9811  -13.8003    0.0000 O   0  0
   18.9386  -11.7419    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  6
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
  7 10  1  0
M  END
> <Source_Id>
C01225

> <Synonyms>
sn-glycero-3-Phospho-1-inositol
 1-(sn-glycero-3-Phospho)-1D-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sn-glycero-3-Phospho-1-inositol

> <Canonical_Smiles>
OCC(O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1335

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   13.0858  -15.3566    0.0000 C   0  0  2  0  0  0
   13.0961  -14.5290    0.0000 C   0  0  1  0  0  0
   12.2961  -15.6049    0.0000 C   0  0
   13.7996  -15.7807    0.0000 C   0  0
   12.3099  -14.2704    0.0000 C   0  0
   13.8099  -14.1152    0.0000 C   0  0
   11.8203  -14.9255    0.0000 C   0  0
   14.5203  -15.3738    0.0000 C   0  0
   12.0892  -13.4669    0.0000 O   0  0
   14.5203  -14.5359    0.0000 C   0  0
   15.2272  -15.7911    0.0000 C   0  0
   15.3513  -14.5359    0.0000 C   0  0
   15.9513  -15.3876    0.0000 C   0  0
   16.0685  -14.1186    0.0000 C   0  0
   16.6582  -15.8049    0.0000 C   0  0
   16.7789  -14.5393    0.0000 C   0  0
   17.3789  -15.4014    0.0000 C   0  0
   18.0858  -15.8221    0.0000 C   0  0
   18.8099  -15.4117    0.0000 C   0  0
   19.5203  -15.8324    0.0000 O   0  0
   18.8065  -14.5842    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5  7  1  0
M  END
> <Source_Id>
C01226

> <Synonyms>
12-OPDA
 (15Z)-12-Oxophyto-10,15-dienoate
 (15Z)-12-Oxophyto-10,15-dienoic acid
 9(S),13(S)-12-Oxo-PDA
 12-Oxo-10,15(Z)-phytodienoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-OPDA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O

> <MMDid>
1336

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.4828   -0.3793    0.0000 C   0  0  2  0  0  0
   -0.2103    0.0172    0.0000 C   0  0  1  0  0  0
    1.1793    0.0310    0.0000 C   0  0  1  0  0  0
    0.4897   -1.1828    0.0000 C   0  0
   -0.8966   -0.3828    0.0000 C   0  0  2  0  0  0
   -0.1966    0.8276    0.0000 C   0  0
    1.1828    0.8310    0.0000 C   0  0  2  0  0  0
    2.5724    0.0414    0.0000 C   0  0
   -0.2034   -1.5759    0.0000 C   0  0
   -0.8966   -1.1793    0.0000 C   0  0
   -1.5793    0.0069    0.0000 C   0  0
   -0.8862    0.5103    0.0000 C   0  0
    0.4793    1.2345    0.0000 C   0  0
    1.8828    1.2379    0.0000 C   0  0
    1.2207    1.8103    0.0000 C   0  0
    2.5793    0.8276    0.0000 C   0  0
   -1.5862   -1.5759    0.0000 C   0  0
   -2.2724   -0.3828    0.0000 C   0  0
    1.8793    2.0207    0.0000 O   0  0
   -2.2724   -1.1793    0.0000 C   0  0  2  0  0  0
   -2.9483   -1.5655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  2  0
 17 20  1  0
 20 21  1  1
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C01227
LMST02020021
C01227
M_dhea_c
M_dhea_r

> <Synonyms>
3beta-Hydroxyandrost-5-en-17-one
 Dehydroepiandrosterone
 Dehydroisoandrosterone
 DHA
 DHEA
LMST02020021
3beta-Hydroxyandrost-5-en-17-one
Dehydroepiandrosterone
Dehydroepiandrosterone

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxyandrost-5-en-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
1337

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    2.0276    1.4345    0.0000 N   0  0
    2.0241   -0.0586    0.0000 C   0  0  1  0  0  0
    1.3069    1.6621    0.0000 C   0  0
    2.4690    2.0379    0.0000 C   0  0
    1.7966   -0.7655    0.0000 C   0  0  1  0  0  0
    1.4034    0.3897    0.0000 O   0  0
    1.3069    2.4207    0.0000 C   0  0
    0.6517    1.2793    0.0000 N   0  0
    2.0310    2.6552    0.0000 N   0  0
    1.0448   -0.7655    0.0000 C   0  0  1  0  0  0
    2.2414   -1.3690    0.0000 O   0  0
    0.8000   -0.0483    0.0000 C   0  0  1  0  0  0
    0.6517    2.7966    0.0000 C   0  0
    0.0000    1.6621    0.0000 C   0  0
    0.6138   -1.3759    0.0000 O   0  0
    0.0862    0.1793    0.0000 C   0  0
    0.0000    2.4207    0.0000 N   0  0
    0.6483    3.5483    0.0000 O   0  0
   -0.6517    1.2931    0.0000 N   0  0
    0.6103   -2.1241    0.0000 P   0  0
   -0.5655   -0.1897    0.0000 O   0  0
   -0.1414   -2.1207    0.0000 O   0  0
    1.3586   -2.1241    0.0000 O   0  0
    0.6103   -2.8724    0.0000 O   0  0
   -1.3172   -0.1897    0.0000 P   0  0
   -0.8897   -2.1207    0.0000 P   0  0
   -2.0655   -0.1897    0.0000 O   0  0
   -1.3276   -0.8414    0.0000 O   0  0
   -1.3103    0.5586    0.0000 O   0  0
   -1.6414   -2.1207    0.0000 O   0  0
   -0.8897   -1.3690    0.0000 O   0  0
   -0.8931   -2.8690    0.0000 O   0  0
   -2.8172   -0.1897    0.0000 P   0  0
   -2.8000   -1.0000    0.0000 O   0  0
   -3.5655   -0.1897    0.0000 O   0  0
   -2.8103    0.5586    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 25 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01228

> <Synonyms>
Guanosine 3',5'-bis(diphosphate)
 Guanosine 3'-diphosphate 5'-diphosphate
 Guanosine 5'-diphosphate,3'-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanosine 3',5'-bis(diphosphate)

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)C(=O)N1

> <MMDid>
1338

> <Molecular_Formula>
C10H17N5O17P4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.956998

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.6448  -17.8225    0.0000 O   0  0
   20.9832  -17.8225    0.0000 P   0  0
   18.4738  -17.1470    0.0000 C   0  0
   22.3340  -17.8225    0.0000 O   0  0
   20.9832  -16.4778    0.0000 O   0  0
   20.9771  -19.1732    0.0000 O   0  0
   18.4986  -15.1703    0.0000 C   0  0
   23.4989  -18.4978    0.0000 C   0  0
   18.4986  -13.8257    0.0000 C   0  0
   19.7093  -15.1703    0.0000 O   0  0
   24.6702  -17.8225    0.0000 C   0  0
   19.6633  -13.1504    0.0000 O   0  0
   25.8350  -18.4978    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C01233
DB03484

> <Synonyms>
sn-glycero-3-Phosphoethanolamine
 Glycerophosphoethanolamine
L-Alpha-Glycerophosphorylethanolamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
sn-glycero-3-Phosphoethanolamine

> <Canonical_Smiles>
NCCOP(=O)(O)OCC(O)CO

> <MMDid>
1339

> <Molecular_Formula>
C5H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.055876

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   21.6337  -16.1657    0.0000 C   0  0
   22.5703  -15.6355    0.0000 C   0  0
   20.7172  -17.7760    0.0000 C   0  0
   22.5604  -17.7760    0.0000 C   0  0
   20.8014  -15.5811    0.0000 N   0  0
   23.4968  -16.1855    0.0000 O   0  0
   22.5052  -14.5603    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  4  1  0
M  END
> <Source_Id>
C01234
CPD-68
DB02085

> <Synonyms>
1-Aminocyclopropane-1-carboxylate
 1-Aminocyclopropane-1-carboxylic acid
1-aminocyclopropane-1-carboxylate
1-Aminocyclopropanecarboxylic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
1-Aminocyclopropane-1-carboxylate

> <Canonical_Smiles>
NC1(CC1)C(=O)O

> <MMDid>
1340

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   24.7351  -16.0055    0.0000 C   0  0  1  0  0  0
   22.6909  -14.4952    0.0000 O   0  0
   25.8701  -15.3535    0.0000 C   0  0  1  0  0  0
   24.7351  -17.3337    0.0000 C   0  0  1  0  0  0
   20.7167  -15.2862    0.0000 C   0  0  1  0  0  0
   27.0232  -16.0055    0.0000 C   0  0  2  0  0  0
   25.8701  -14.1075    0.0000 O   0  0
   25.8701  -18.0039    0.0000 C   0  0  1  0  0  0
   23.7257  -18.1707    0.0000 O   0  0
   19.5637  -14.6281    0.0000 O   0  0
   20.7167  -16.6143    0.0000 C   0  0  1  0  0  0
   27.0232  -17.3337    0.0000 C   0  0  1  0  0  0
   28.2982  -15.3474    0.0000 O   0  0
   25.8701  -19.3199    0.0000 O   0  0
   18.4287  -15.2862    0.0000 C   0  0  1  0  0  0
   19.5637  -17.2845    0.0000 C   0  0  2  0  0  0
   21.7262  -17.2653    0.0000 O   0  0
   28.1642  -17.9918    0.0000 O   0  0
   18.4287  -16.6143    0.0000 C   0  0  1  0  0  0
   17.2936  -14.6281    0.0000 C   0  0
   19.5637  -18.5944    0.0000 O   0  0
   17.2877  -17.2604    0.0000 O   0  0
   16.1527  -15.2862    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  3  7  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  8 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  1  6
 12 18  1  6
 15 19  1  0
 15 20  1  1
 16 21  1  1
 19 22  1  1
 20 23  1  0
  8 12  1  0
 16 19  1  0
M  END
> <Source_Id>
C01235

> <Synonyms>
1-alpha-D-Galactosyl-myo-inositol
 1-O-alpha-D-Galactosyl-D-myo-inositol
 Galactinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-alpha-D-Galactosyl-myo-inositol

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1341

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.0823  -15.0892    0.0000 P   0  0
   20.4807  -15.0892    0.0000 O   0  0
   17.6902  -15.0892    0.0000 O   0  0
   19.0823  -13.6207    0.0000 O   0  0
   19.0823  -16.4813    0.0000 O   0  0
   21.6868  -14.3901    0.0000 C   0  0
   22.8992  -15.0892    0.0000 C   0  0  2  0  0  0
   22.8992  -16.5005    0.0000 C   0  0  2  0  0  0
   24.1053  -14.3901    0.0000 O   0  0
   24.1053  -17.2126    0.0000 C   0  0  1  0  0  0
   21.6868  -17.1935    0.0000 O   0  0
   25.3306  -15.0892    0.0000 C   0  0
   25.3306  -16.5005    0.0000 C   0  0  2  0  0  0
   24.1053  -18.7511    0.0000 O   0  0
   26.5367  -14.3901    0.0000 O   0  0
   26.5367  -17.1935    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  2  0
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C01236
HMDB01127

> <Synonyms>
D-Glucono-1,5-lactone 6-phosphate
 6-Phospho-D-glucono-1,5-lactone
6-Phosphonoglucono-D-lactone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucono-1,5-lactone 6-phosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(=O)[C@@H]1O

> <MMDid>
1342

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   22.5508  -15.5221    0.0000 C   0  0  2  0  0  0
   21.3589  -16.2121    0.0000 C   0  0  2  0  0  0
   22.5508  -14.1609    0.0000 C   0  0  1  0  0  0
   23.9434  -16.8144    0.0000 N   0  0
   20.1734  -15.5221    0.0000 C   0  0  1  0  0  0
   21.3589  -17.6434    0.0000 O   0  0
   21.3589  -13.4773    0.0000 O   0  0
   23.8002  -13.4073    0.0000 N   0  0
   25.1102  -17.4981    0.0000 C   0  0
   20.1734  -14.1609    0.0000 C   0  0  2  0  0  0
   19.0066  -16.2121    0.0000 O   0  0
   25.1038  -18.9357    0.0000 C   0  0
   26.2321  -16.8270    0.0000 O   0  0
   19.0066  -13.4773    0.0000 C   0  0
   17.9654  -14.3617    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C01239
HMDB01104

> <Synonyms>
N-Acetyl-beta-D-glucosaminylamine
N-Acetyl-b-glucosaminylamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-beta-D-glucosaminylamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
1343

> <Molecular_Formula>
C8H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.105923

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   22.1071  -18.9903    0.0000 P   0  0
   22.1137  -17.6025    0.0000 O   0  0
   20.7065  -18.9839    0.0000 O   0  0
   23.5015  -18.9903    0.0000 O   0  0
   22.1071  -20.3909    0.0000 O   0  0
   22.1200  -16.2018    0.0000 C   0  0  2  0  0  0
   23.3472  -15.4886    0.0000 C   0  0  2  0  0  0
   20.9120  -15.4886    0.0000 C   0  0  2  0  0  0
   23.3472  -14.0751    0.0000 C   0  0  1  0  0  0
   24.5551  -16.1825    0.0000 O   0  0
   20.9120  -14.0751    0.0000 C   0  0  2  0  0  0
   19.6977  -16.1825    0.0000 O   0  0
   22.1200  -13.3747    0.0000 C   0  0  2  0  0  0
   24.5551  -13.2347    0.0000 O   0  0
   25.9495  -16.1825    0.0000 P   0  0
   19.6977  -13.3747    0.0000 O   0  0
   22.1137  -11.9805    0.0000 O   0  0
   27.3436  -16.1825    0.0000 O   0  0
   25.9429  -14.7818    0.0000 O   0  0
   25.9429  -17.5768    0.0000 O   0  0
   18.3034  -13.3683    0.0000 P   0  0
   16.9028  -13.3683    0.0000 O   0  0
   18.3034  -11.9740    0.0000 O   0  0
   18.2971  -14.7690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  1
 13 17  1  6
 15 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 11 13  1  0
M  END
> <Source_Id>
C01243
HMDB01143
DB01729

> <Synonyms>
1D-myo-Inositol 1,3,4-trisphosphate
 D-myo-Inositol 1,3,4-trisphosphate
 Inositol 1,3,4-trisphosphate
Inositol 1,3,4-trisphosphate
(1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
1D-myo-Inositol 1,3,4-trisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
1344

> <Molecular_Formula>
C6H15O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.962386

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   21.5464  -15.4995    0.0000 C   0  0
   21.5464  -16.9002    0.0000 C   0  0
   20.3249  -14.8025    0.0000 C   0  0
   22.7489  -14.7960    0.0000 C   0  0
   20.3249  -17.6165    0.0000 C   0  0
   19.1225  -15.4995    0.0000 C   0  0
   23.9576  -15.4932    0.0000 C   0  0
   19.1225  -16.9002    0.0000 C   0  0
   20.3249  -19.1444    0.0000 I   0  0
   17.9137  -14.8025    0.0000 I   0  0
   25.1600  -14.7897    0.0000 C   0  0
   23.9576  -16.8811    0.0000 O   0  0
   17.9137  -17.5909    0.0000 O   0  0
   26.3624  -15.4867    0.0000 O   0  0
   25.1093  -13.5478    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C01244

> <Synonyms>
3,5-Diiodo-4-hydroxyphenylpyruvate
 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Diiodo-4-hydroxyphenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1

> <MMDid>
1345

> <Molecular_Formula>
C9H6I2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.835546

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   25.6255  -13.5615    0.0000 P   0  0
   25.6194  -14.9145    0.0000 O   0  0
   24.3485  -13.5676    0.0000 O   0  0
   25.6194  -12.2145    0.0000 O   0  0
   26.9724  -13.5615    0.0000 O   0  0
   23.3148  -16.4331    0.0000 C   0  0  1  0  0  0
   23.3148  -17.7985    0.0000 C   0  0  1  0  0  0
   22.1294  -15.7627    0.0000 C   0  0  2  0  0  0
   22.1294  -18.4876    0.0000 C   0  0  2  0  0  0
   24.4179  -18.4752    0.0000 O   0  0
   20.9624  -16.4331    0.0000 C   0  0  1  0  0  0
   22.1294  -14.6197    0.0000 O   0  0
   20.9624  -17.7985    0.0000 C   0  0  2  0  0  0
   22.1294  -19.8406    0.0000 O   0  0
   25.7585  -18.4690    0.0000 P   0  0
   19.7955  -15.7627    0.0000 O   0  0
   19.7894  -18.4690    0.0000 O   0  0
   27.1118  -18.4690    0.0000 O   0  0
   25.7585  -17.1158    0.0000 O   0  0
   25.7585  -19.8158    0.0000 O   0  0
   18.4424  -15.7503    0.0000 P   0  0
   17.0955  -15.7503    0.0000 O   0  0
   18.3785  -14.3334    0.0000 O   0  0
   18.4361  -17.1034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  1
 13 17  1  1
 15 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 11 13  1  0
M  END
> <Source_Id>
C01245
HMDB01498

> <Synonyms>
D-myo-Inositol 1,4,5-trisphosphate
 1D-myo-Inositol 1,4,5-trisphosphate
 Inositol 1,4,5-trisphosphate
 Ins(1,4,5)P3
Inositol 1,4,5-trisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-myo-Inositol 1,4,5-trisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O

> <MMDid>
1346

> <Molecular_Formula>
C6H15O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.962386

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
    2.9035   -0.8690    0.0000 C   0  0  2  0  0  0
    2.2034   -0.4621    0.0000 O   0  0
    2.9035   -1.6897    0.0000 C   0  0  1  0  0  0
    3.6207   -0.4621    0.0000 O   0  0
    1.4897   -0.8690    0.0000 C   0  0  1  0  0  0
    2.2034   -2.1034    0.0000 C   0  0  2  0  0  0
    3.6207   -2.1034    0.0000 O   0  0
    3.6241    0.3724    0.0000 P   0  0
    1.4897   -1.6897    0.0000 C   0  0  2  0  0  0
    0.7897   -0.4621    0.0000 C   0  0
    2.2034   -2.9207    0.0000 O   0  0
    2.7931    0.3724    0.0000 O   0  0
    4.4586    0.3724    0.0000 O   0  0
    3.6207    1.2034    0.0000 O   0  0
    0.7897   -2.1034    0.0000 O   0  0
    0.1586   -0.9931    0.0000 O   0  0
    2.0690    0.7862    0.0000 C   0  0
    1.3517    0.3759    0.0000 C   0  0
    0.6310    0.7966    0.0000 C   0  0
   -0.0897    0.3793    0.0000 C   0  0
    0.6276    1.6276    0.0000 C   0  0
   -0.9138    0.8000    0.0000 C   0  0
   -1.6310    0.3793    0.0000 C   0  0
   -2.3586    0.8000    0.0000 C   0  0
   -3.0793    0.3793    0.0000 C   0  0
   -2.3655    1.6310    0.0000 C   0  0
   -3.8586    0.8000    0.0000 C   0  0
   -4.5793    0.3793    0.0000 C   0  0
   -5.3000    0.8000    0.0000 C   0  0
   -6.0241    0.3793    0.0000 C   0  0
   -5.3035    1.6310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  6  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  22  23  24  25  26
M  SBL   1  2  21  26
M  SDI   1  4   -3.4793    0.2172   -3.4793    1.0172
M  SDI   1  4   -0.5483    1.0172   -0.5483    0.2172
M  END
> <Source_Id>
C01246

> <Synonyms>
Dolichyl beta-D-glucosyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolichyl beta-D-glucosyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
1347

> <Molecular_Formula>
C21H39O9P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.233172

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   21.7331  -16.8921    0.0000 C   0  0
   21.7331  -15.4561    0.0000 C   0  0
   22.9863  -17.6164    0.0000 N   0  0
   20.4866  -17.6164    0.0000 C   0  0
   22.9732  -14.7252    0.0000 C   0  0
   20.4866  -14.7449    0.0000 C   0  0
   24.2067  -16.8202    0.0000 C   0  0
   19.2596  -16.8921    0.0000 C   0  0
   20.4802  -19.0392    0.0000 O   0  0
   24.2328  -15.4497    0.0000 C   0  0
   22.9666  -13.5891    0.0000 O   0  0
   19.2596  -15.4561    0.0000 C   0  0
   24.9965  -17.3293    0.0000 C   0  0
   18.0961  -17.5269    0.0000 O   0  0
   24.9898  -18.7520    0.0000 O   0  0
   26.0133  -16.7579    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  2  0
  7 10  1  0
  8 12  1  0
M  END
> <Source_Id>
C01249

> <Synonyms>
7,8-Dihydro-7,8-dihydroxykynurenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-Dihydro-7,8-dihydroxykynurenate

> <Canonical_Smiles>
OC1C=Cc2c(O)cc(nc2C1O)C(=O)O

> <MMDid>
1348

> <Molecular_Formula>
C10H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.048074

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   20.8851  -15.8225    0.0000 C   0  0  2  0  0  0
   19.6685  -16.5175    0.0000 N   0  0
   20.8851  -14.4195    0.0000 C   0  0
   22.0949  -16.5175    0.0000 C   0  0
   19.6685  -17.9205    0.0000 C   0  0
   22.0949  -13.7179    0.0000 O   0  0
   19.6685  -13.7179    0.0000 O   0  0
   23.3115  -15.8225    0.0000 C   0  0
   20.8151  -18.5521    0.0000 C   0  0
   18.4587  -18.6221    0.0000 O   0  0
   24.5213  -16.5175    0.0000 C   0  0
   25.6613  -15.8925    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
 11 12  2  0
M  END
> <Source_Id>
C01250
HMDB06488

> <Synonyms>
N-Acetyl-L-glutamate 5-semialdehyde
 2-Acetamido-5-oxopentanoate
N-Acetyl-L-glutamate 5-semialdehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate 5-semialdehyde

> <Canonical_Smiles>
CC(=O)N[C@@H](CCC=O)C(=O)O

> <MMDid>
1349

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   12.3826   -6.9706    0.0000 C   0  0  1  0  0  0
   11.6746   -7.3874    0.0000 C   0  0
   13.1044   -7.3874    0.0000 C   0  0
   12.9395   -6.3681    0.0000 C   0  0
   11.8361   -6.3012    0.0000 O   0  0
   10.9603   -6.9775    0.0000 C   0  0
   13.1044   -8.2141    0.0000 C   0  0
   13.7456   -6.5503    0.0000 O   0  0
   12.6945   -5.5759    0.0000 O   0  0
   10.2454   -7.3874    0.0000 C   0  0
   12.3895   -8.6240    0.0000 O   0  0
   13.8186   -8.6240    0.0000 O   0  0
    9.5346   -6.9740    0.0000 O   0  0
   10.2488   -8.2141    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
C01251
HMDB03518

> <Synonyms>
(R)-2-Hydroxybutane-1,2,4-tricarboxylate
 Homocitrate
 Homocitric acid
 3-Hydroxy-3-carboxyadipic acid
 (R)-2-Hydroxy-1,2,4-butanetricarboxylic acid
Homocitric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-2-Hydroxybutane-1,2,4-tricarboxylate

> <Canonical_Smiles>
OC(=O)CC[C@@](O)(CC(=O)O)C(=O)O

> <MMDid>
1350

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   20.3046  -16.2062    0.0000 C   0  0
   21.5237  -15.5060    0.0000 C   0  0
   20.3046  -17.6133    0.0000 C   0  0
   19.0792  -15.5060    0.0000 C   0  0
   22.7491  -16.2062    0.0000 C   0  0
   21.5237  -14.3725    0.0000 O   0  0
   19.0856  -18.3201    0.0000 C   0  0
   21.5237  -18.3135    0.0000 N   0  0
   17.8536  -16.1998    0.0000 C   0  0
   23.9552  -15.4930    0.0000 C   0  0
   17.8665  -17.6199    0.0000 C   0  0
   25.1936  -16.2062    0.0000 C   0  0
   23.9111  -14.3816    0.0000 O   0  0
   25.1870  -17.8299    0.0000 O   0  0
   26.3426  -15.5760    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  2  0
  9 11  1  0
M  END
> <Source_Id>
C01252
HMDB00978

> <Synonyms>
4-(2-Aminophenyl)-2,4-dioxobutanoate
4-(2-Aminophenyl)-2,4-dioxobutanoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-(2-Aminophenyl)-2,4-dioxobutanoate

> <Canonical_Smiles>
Nc1ccccc1C(=O)CC(=O)C(=O)O

> <MMDid>
1351

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   21.8667  -16.5722    0.0000 N   0  0
   20.6788  -15.8871    0.0000 C   0  0
   23.5949  -15.8055    0.0000 C   0  0
   19.4975  -16.5722    0.0000 C   0  0
   20.6788  -14.6635    0.0000 O   0  0
   24.7764  -16.4906    0.0000 C   0  0
   18.3159  -15.8871    0.0000 C   0  0
   25.9642  -15.8055    0.0000 C   0  0
   17.1282  -16.5722    0.0000 C   0  0
   27.1457  -16.4906    0.0000 C   0  0
   15.9466  -15.8871    0.0000 C   0  0
   28.3273  -15.8055    0.0000 C   0  0
   14.7651  -16.5722    0.0000 C   0  0
   29.5150  -16.4906    0.0000 C   0  0
   13.5773  -15.8871    0.0000 N   0  0
   29.5150  -18.2042    0.0000 O   0  0
   30.6965  -15.8055    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C01255
N-6-AMINOHEXANOYL-6-AMINOHEXANOATE

> <Synonyms>
N-(6-Aminohexanoyl)-6-aminohexanoate
6-aminohexanoate linear dimer

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-(6-Aminohexanoyl)-6-aminohexanoate

> <Canonical_Smiles>
NCCCCCC(=O)NCCCCCC(=O)O

> <MMDid>
1352

> <Molecular_Formula>
C12H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.178693

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   -0.7414    0.0103    0.0000 C   0  0
   -0.0897   -0.3655    0.0000 C   0  0
   -1.3966   -0.3655    0.0000 C   0  0  1  0  0  0
   -0.7414    0.7621    0.0000 O   0  0
    0.5621    0.0103    0.0000 C   0  0
   -2.0448    0.0103    0.0000 C   0  0
   -1.3966   -1.1172    0.0000 N   0  0
    1.2138   -0.3655    0.0000 C   0  0
   -2.6966   -0.3655    0.0000 O   0  0
   -2.0448    0.7621    0.0000 O   0  0
    1.8690    0.0103    0.0000 N   0  3
    2.8069   -0.5586    0.0000 C   0  0
    1.8724    1.0035    0.0000 C   0  0
    2.8345    0.5793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  5  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C01259
HMDB01422
C01259
M_3htmelys_c
M_3htmelys_m

> <Synonyms>
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine

> <Canonical_Smiles>
C[N+](C)(C)CCCC(O)[C@H](N)C(=O)O

> <MMDid>
1353

> <Molecular_Formula>
C9H21N2O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
205.155767

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   11.5675  -15.7637    0.0000 N   0  0
   12.9034  -15.3609    0.0000 C   0  0
   12.3536  -17.8154    0.0000 C   0  0  2  0  0  0
   10.8069  -14.6579    0.0000 C   0  0
   12.8841  -14.0379    0.0000 C   0  0
   14.0218  -16.0832    0.0000 N   0  0
   13.4722  -17.0612    0.0000 O   0  0
   12.7243  -19.1128    0.0000 C   0  0  1  0  0  0
   11.6185  -13.6097    0.0000 N   0  0
   14.0664  -13.3797    0.0000 C   0  0
   15.2106  -15.4442    0.0000 C   0  0
   14.5267  -17.8984    0.0000 C   0  0  1  0  0  0
   14.0729  -19.1512    0.0000 C   0  0  1  0  0  0
   11.8036  -20.4745    0.0000 O   0  0
   15.2297  -14.0828    0.0000 N   0  0
   14.0920  -12.1448    0.0000 N   0  0
   15.8241  -17.5342    0.0000 C   0  0
   14.9039  -20.3847    0.0000 O   0  0
   16.7829  -18.4737    0.0000 O   0  0
   18.1251  -18.4672    0.0000 P   0  0
   19.5248  -18.4672    0.0000 O   0  0
   18.1251  -17.1251    0.0000 O   0  0
   18.1439  -19.8094    0.0000 O   0  0
   20.8670  -18.4672    0.0000 P   0  0
   22.2091  -18.4672    0.0000 O   0  0
   20.8670  -17.1251    0.0000 O   0  0
   20.8670  -19.8094    0.0000 O   0  0
   23.5514  -18.4672    0.0000 P   0  0
   24.8935  -18.4672    0.0000 O   0  0
   23.5514  -17.1251    0.0000 O   0  0
   23.5514  -19.8094    0.0000 O   0  0
   26.2421  -18.4672    0.0000 P   0  0
   27.5908  -18.4737    0.0000 O   0  0
   26.2421  -17.1251    0.0000 O   0  0
   26.2421  -19.8094    0.0000 O   0  0
   28.5494  -17.5342    0.0000 C   0  0
   29.8469  -17.8984    0.0000 C   0  0  1  0  0  0
   30.9015  -17.0612    0.0000 O   0  0
   30.3008  -19.1512    0.0000 C   0  0  2  0  0  0
   32.0201  -17.8154    0.0000 C   0  0  2  0  0  0
   31.6429  -19.1128    0.0000 C   0  0  2  0  0  0
   29.4698  -20.3147    0.0000 O   0  0
   32.8062  -15.7637    0.0000 N   0  0
   32.6399  -20.2645    0.0000 O   0  0
   31.5150  -15.3546    0.0000 C   0  0
   33.5604  -14.6579    0.0000 C   0  0
   31.4894  -14.0379    0.0000 C   0  0
   30.3517  -16.0832    0.0000 N   0  0
   32.7550  -13.6097    0.0000 N   0  0
   30.3071  -13.3797    0.0000 C   0  0
   29.1631  -15.4442    0.0000 C   0  0
   29.1438  -14.0828    0.0000 N   0  0
   30.2815  -12.1448    0.0000 N   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 12 17  1  6
 13 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 37 36  1  1
 37 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  6
 40 43  1  1
 41 44  1  6
 43 45  1  0
 43 46  1  0
 45 47  2  0
 45 48  1  0
 46 49  2  0
 47 50  1  0
 48 51  2  0
 50 52  2  0
 50 53  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 40 41  1  0
 47 49  1  0
 51 52  1  0
M  END
> <Source_Id>
C01260
HMDB01211

> <Synonyms>
P1,P4-Bis(5'-adenosyl) tetraphosphate
 AppppA
Diadenosine tetraphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
1354

> <Molecular_Formula>
C20H28N10O19P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.048273

$$$$

  SciTegic01210910582D

 55 60  0  0  1  0            999 V2000
   11.4158  -15.6448    0.0000 N   0  0
   12.7570  -15.2386    0.0000 C   0  0
   12.2023  -17.7147    0.0000 C   0  0  2  0  0  0
   10.6483  -14.5293    0.0000 C   0  0
   12.7699  -13.8200    0.0000 C   0  0
   13.8855  -15.9672    0.0000 N   0  0
   13.3372  -16.9538    0.0000 O   0  0
   12.5829  -19.0237    0.0000 C   0  0  1  0  0  0
   11.4609  -13.4718    0.0000 N   0  0
   13.9370  -13.2395    0.0000 C   0  0
   15.0848  -15.3224    0.0000 C   0  0
   14.3949  -17.7987    0.0000 C   0  0  1  0  0  0
   13.9370  -19.0624    0.0000 C   0  0  1  0  0  0
   11.5770  -20.2581    0.0000 O   0  0
   15.1106  -13.9488    0.0000 N   0  0
   13.9111  -12.1764    0.0000 O   0  0
   15.8586  -15.7672    0.0000 N   0  0
   15.7039  -17.4310    0.0000 C   0  0
   14.7818  -20.2369    0.0000 O   0  0
   16.6711  -18.3789    0.0000 O   0  0
   18.0252  -18.3724    0.0000 P   0  0
   19.4374  -18.3724    0.0000 O   0  0
   18.0252  -17.0183    0.0000 O   0  0
   17.9738  -19.7267    0.0000 O   0  0
   20.7917  -18.3724    0.0000 P   0  0
   22.1458  -18.3724    0.0000 O   0  0
   20.7917  -17.0183    0.0000 O   0  0
   20.7917  -19.7267    0.0000 O   0  0
   23.5064  -18.3724    0.0000 P   0  0
   24.8605  -18.3724    0.0000 O   0  0
   23.5064  -17.0183    0.0000 O   0  0
   23.5064  -19.7267    0.0000 O   0  0
   26.2148  -18.3724    0.0000 P   0  0
   27.5752  -18.3789    0.0000 O   0  0
   26.2148  -17.0183    0.0000 O   0  0
   26.2148  -19.7267    0.0000 O   0  0
   28.5490  -17.4310    0.0000 C   0  0
   29.8516  -17.7987    0.0000 C   0  0  1  0  0  0
   30.9155  -16.9538    0.0000 O   0  0
   30.3160  -19.0624    0.0000 C   0  0  2  0  0  0
   32.0440  -17.7147    0.0000 C   0  0  2  0  0  0
   31.7409  -19.0753    0.0000 C   0  0  2  0  0  0
   29.4711  -20.2369    0.0000 O   0  0
   32.8371  -15.6448    0.0000 N   0  0
   32.5084  -20.2655    0.0000 O   0  0
   31.5346  -15.2320    0.0000 C   0  0
   33.6046  -14.5293    0.0000 C   0  0
   31.5088  -13.9038    0.0000 C   0  0
   30.3610  -15.9672    0.0000 N   0  0
   32.7921  -13.4718    0.0000 N   0  0
   30.3160  -13.2395    0.0000 C   0  0
   29.1616  -15.3224    0.0000 C   0  0
   29.1423  -13.9488    0.0000 N   0  0
   30.3352  -12.1460    0.0000 O   0  0
   28.2874  -15.8853    0.0000 N   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  6
 13 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 34 37  1  0
 38 37  1  1
 38 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 40 43  1  6
 41 44  1  1
 42 45  1  6
 44 46  1  0
 44 47  1  0
 46 48  2  0
 46 49  1  0
 47 50  2  0
 48 51  1  0
 49 52  2  0
 51 53  1  0
 51 54  2  0
 52 55  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 41 42  1  0
 48 50  1  0
 52 53  1  0
M  END
> <Source_Id>
C01261
HMDB01340

> <Synonyms>
P1,P4-Bis(5'-guanosyl) tetraphosphate
 GppppG
 Bis(5'-guanosyl) tetraphosphate
Diguanosine tetraphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-guanosyl) tetraphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
1355

> <Molecular_Formula>
C20H28N10O21P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.038103

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   25.4489  -16.2086    0.0000 C   0  0
   24.1544  -15.7895    0.0000 C   0  0
   26.5558  -15.4081    0.0000 N   0  0
   25.8741  -17.5093    0.0000 C   0  0
   22.9787  -16.4712    0.0000 C   0  0  2  0  0  0
   27.6501  -16.2148    0.0000 C   0  0
   26.5433  -13.8072    0.0000 C   0  0
   27.2374  -17.4968    0.0000 N   0  0
   21.3153  -15.8084    0.0000 N   0  0
   22.9787  -17.8344    0.0000 C   0  0
   20.1396  -16.4899    0.0000 C   0  0
   24.1544  -18.5161    0.0000 O   0  0
   21.7968  -18.5161    0.0000 O   0  0
   18.9577  -15.8084    0.0000 C   0  0
   20.1396  -17.8470    0.0000 O   0  0
   17.7820  -16.4899    0.0000 C   0  0
   16.6065  -15.8084    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  9 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  2  0
 14 16  1  0
 16 17  1  0
  6  8  2  0
M  END
> <Source_Id>
C01262
HMDB00194

> <Synonyms>
beta-Alanyl-N(pi)-methyl-L-histidine
 Anserine
Anserine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Alanyl-N(pi)-methyl-L-histidine

> <Canonical_Smiles>
Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O

> <MMDid>
1356

> <Molecular_Formula>
C10H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.122241

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    4.2664   -4.5247    0.0000 C   0  0  2  0  0  0
    4.9816   -4.1240    0.0000 C   0  0  2  0  0  0
    3.5539   -4.1171    0.0000 C   0  0
    4.4284   -5.3337    0.0000 O   0  0
    5.5900   -4.6806    0.0000 C   0  0
    4.9850   -3.2977    0.0000 C   0  0
    5.6803   -3.6225    0.0000 O   0  0
    3.5573   -3.2866    0.0000 C   0  0
    2.8448   -4.5247    0.0000 C   0  0
    5.2513   -5.4234    0.0000 C   0  0
    6.4094   -4.5971    0.0000 C   0  0
    4.2767   -2.8790    0.0000 O   0  0
    2.8448   -2.8755    0.0000 C   0  0
    2.1296   -4.1171    0.0000 C   0  0
    5.7320   -6.0980    0.0000 C   0  0
    6.8866   -5.2648    0.0000 C   0  0
    2.1296   -3.2866    0.0000 C   0  0
    6.5514   -6.0145    0.0000 C   0  0
    1.4137   -2.8755    0.0000 O   0  0
    7.0322   -6.6857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  5 10  2  0
  8 12  1  0
 14 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C01263

> <Synonyms>
(6aS,11aS)-3,6a,9-Trihydroxypterocarpan
 3,6,9-Trihydroxypterocarpan
 (-)-Glycinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6aS,11aS)-3,6a,9-Trihydroxypterocarpan

> <Canonical_Smiles>
Oc1ccc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc2c1

> <MMDid>
1357

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   20.1268  -27.6750    0.0000 C   0  0
   20.8418  -27.2582    0.0000 C   0  0
   20.1165  -28.5052    0.0000 C   0  0
   19.3981  -27.2547    0.0000 O   0  0
   21.5560  -27.6681    0.0000 C   0  0
   20.8384  -26.4384    0.0000 C   0  0
   19.4050  -28.9289    0.0000 C   0  0
   20.8273  -28.9185    0.0000 O   0  0
   18.6728  -27.6784    0.0000 C   0  0
   22.2744  -27.2582    0.0000 C   0  0
   21.5457  -26.0181    0.0000 C   0  0
   18.6728  -28.5121    0.0000 C   0  0
   19.3976  -29.7067    0.0000 O   0  0
   17.9552  -27.2651    0.0000 C   0  0
   22.2675  -26.4239    0.0000 C   0  0
   17.9552  -28.9323    0.0000 C   0  0
   17.2367  -27.6784    0.0000 C   0  0
   22.9748  -26.0071    0.0000 O   0  0
   17.2367  -28.5121    0.0000 C   0  0
   16.5218  -27.2651    0.0000 O   0  0
   15.8110  -27.6784    0.0000 C   0  0
   17.9916  -29.7750    0.0000 O   0  0
   22.9896  -27.6695    0.0000 O   0  0
   20.8208  -29.7417    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 20 21  1  0
  9 12  2  0
 11 15  2  0
 17 19  1  0
 16 22  1  0
 10 23  1  0
  1  2  1  0
  8 24  1  0
M  END
> <Source_Id>
C01265
345-TRIHYDROXY-37-DIMETHOXYFLAVONE

> <Synonyms>
3',4',5-Trihydroxy-3,7-dimethoxyflavone
 3,7-Di-O-methylquercetin
3',4',5-trihydroxy-3,7-dimethoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3',4',5-Trihydroxy-3,7-dimethoxyflavone

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
1358

> <Molecular_Formula>
C17H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.073955

$$$$

  SciTegic01210910582D

 43 45  0  0  1  0            999 V2000
   27.9948  -21.1639    0.0000 C   0  0  1  0  0  0
   28.4040  -19.9119    0.0000 C   0  0  2  0  0  0
   26.6823  -21.1639    0.0000 C   0  0  2  0  0  0
   29.6742  -22.2657    0.0000 O   0  0
   29.9392  -18.5514    0.0000 O   0  0
   27.3326  -19.1474    0.0000 O   0  0
   26.2852  -19.9119    0.0000 C   0  0  1  0  0  0
   25.3762  -21.8924    0.0000 C   0  0
   28.5906  -24.3424    0.0000 C   0  0  1  0  0  0
   29.9090  -16.9259    0.0000 C   0  0  2  0  0  0
   25.0390  -19.5025    0.0000 C   0  0
   24.2503  -21.2241    0.0000 O   0  0
   28.5906  -25.6667    0.0000 C   0  0  2  0  0  0
   27.4408  -23.6864    0.0000 O   0  0
   28.7772  -16.2578    0.0000 C   0  0  2  0  0  0
   31.0588  -16.2578    0.0000 C   0  0  1  0  0  0
   27.4408  -26.3350    0.0000 C   0  0  1  0  0  0
   26.3091  -24.3424    0.0000 C   0  0  2  0  0  0
   28.7772  -14.9335    0.0000 C   0  0  1  0  0  0
   26.9473  -17.0764    0.0000 N   0  0
   31.0588  -14.9335    0.0000 C   0  0  2  0  0  0
   32.1905  -16.9080    0.0000 O   0  0
   26.3091  -25.6667    0.0000 C   0  0  2  0  0  0
   27.4408  -27.6473    0.0000 O   0  0
   25.1775  -23.6864    0.0000 C   0  0
   29.9090  -14.2772    0.0000 C   0  0  2  0  0  0
   27.8609  -14.2008    0.0000 O   0  0
   25.8155  -16.4203    0.0000 C   0  0
   32.1905  -14.2713    0.0000 O   0  0
   25.1713  -26.3170    0.0000 O   0  0
   24.0396  -24.3424    0.0000 O   0  0
   29.9030  -12.9649    0.0000 N   0  0
   24.6778  -17.0704    0.0000 N   0  0
   25.8215  -15.1081    0.0000 N   0  0
   28.7713  -12.3148    0.0000 C   0  0
   28.7652  -11.0085    0.0000 N   0  0
   27.6395  -12.9709    0.0000 N   0  0
   29.7977  -26.3613    0.0000 N   0  0
   31.0070  -25.6606    0.0000 C   0  0
   33.5905  -14.2713    0.0000 P   0  0
   34.9905  -14.2713    0.0000 O   0  0
   33.5905  -15.6713    0.0000 O   0  0
   33.5905  -12.8713    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
M  END
> <Source_Id>
C01266

> <Synonyms>
3'-Deoxydihydrostreptomycin 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Deoxydihydrostreptomycin 6-phosphate

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N

> <MMDid>
1359

> <Molecular_Formula>
C21H42N7O14P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.25274

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   28.3497  -24.5578    0.0000 P   0  0
   29.7351  -24.5578    0.0000 O   0  0
   26.9706  -24.5578    0.0000 O   0  0
   28.3497  -23.1787    0.0000 O   0  0
   28.3497  -25.9432    0.0000 O   0  0
   30.9787  -24.5641    0.0000 C   0  0
   32.5717  -25.4221    0.0000 C   0  0  2  0  0  0
   32.9911  -26.7441    0.0000 C   0  0  2  0  0  0
   33.6840  -24.6149    0.0000 O   0  0
   34.3830  -26.7441    0.0000 C   0  0  2  0  0  0
   32.1776  -27.8561    0.0000 O   0  0
   34.8088  -25.4221    0.0000 C   0  0  2  0  0  0
   35.1964  -27.8625    0.0000 O   0  0
   36.2663  -24.4656    0.0000 N   0  0
   37.4675  -23.7793    0.0000 C   0  0
   37.4675  -22.3811    0.0000 C   0  0
   38.6622  -24.5557    0.0000 N   0  0
   38.6622  -21.6884    0.0000 C   0  0
   36.3372  -21.7593    0.0000 N   0  0
   39.8761  -23.7793    0.0000 C   0  0
   39.8761  -22.3811    0.0000 N   0  0
   38.6558  -20.5930    0.0000 O   0  0
   41.0709  -24.4656    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  6
 12 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 20 23  2  0
 10 12  1  0
 20 21  1  0
M  END
> <Source_Id>
C01268

> <Synonyms>
5-Amino-6-(5'-phosphoribosylamino)uracil
 5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate
 5-Amino-6-(5-phosphoribosylamino)uracil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Amino-6-(5'-phosphoribosylamino)uracil

> <Canonical_Smiles>
NC1=C(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)NC(=O)NC1=O

> <MMDid>
1360

> <Molecular_Formula>
C9H15N4O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.057668

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   17.9920  -17.8914    0.0000 P   0  0
   19.3915  -17.8914    0.0000 O   0  0
   16.6051  -17.8979    0.0000 O   0  0
   17.9920  -16.4982    0.0000 O   0  0
   17.9920  -19.2909    0.0000 O   0  0
   20.5349  -17.2044    0.0000 C   0  0  1  0  0  0
   21.7482  -17.9171    0.0000 C   0  0  2  0  0  0
   20.5349  -15.7920    0.0000 C   0  0
   22.9746  -17.2044    0.0000 C   0  0  2  0  0  0
   21.7419  -19.3103    0.0000 O   0  0
   21.7482  -15.0923    0.0000 C   0  0
   24.2451  -17.9042    0.0000 O   0  0
   22.9746  -15.7920    0.0000 C   0  0
   21.7419  -13.6991    0.0000 C   0  0
   25.4584  -17.2044    0.0000 C   0  0
   22.9552  -13.0693    0.0000 O   0  0
   20.5285  -13.0758    0.0000 O   0  0
   26.6654  -17.9042    0.0000 C   0  0
   25.4584  -16.0149    0.0000 C   0  0
   27.8788  -17.2044    0.0000 O   0  0
   26.6654  -19.2974    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  2  0
  9 12  1  1
  9 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
 18 20  1  0
 18 21  2  0
 11 13  1  0
M  END
> <Source_Id>
C01269

> <Synonyms>
5-O-(1-Carboxyvinyl)-3-phosphoshikimate
 O5-(1-Carboxyvinyl)-3-phosphoshikimate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-(1-Carboxyvinyl)-3-phosphoshikimate

> <Canonical_Smiles>
O[C@H]1[C@@H](CC(=C[C@H]1OP(=O)(O)O)C(=O)O)OC(=C)C(=O)O

> <MMDid>
1361

> <Molecular_Formula>
C10H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.024637

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.7306  -16.1938    0.0000 C   0  0
   21.5068  -15.4953    0.0000 C   0  0
   22.7306  -17.5968    0.0000 C   0  0
   23.9352  -15.4890    0.0000 C   0  0
   20.2959  -16.1938    0.0000 C   0  0
   21.5068  -18.3146    0.0000 N   0  0
   25.1399  -16.1873    0.0000 O   0  0
   23.9224  -14.2385    0.0000 O   0  0
   20.2959  -17.5968    0.0000 C   0  0
   19.0913  -15.4953    0.0000 O   0  0
   19.0913  -18.2890    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  9 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C01270

> <Synonyms>
3-Hydroxy-2-methylpyridine-5-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-methylpyridine-5-carboxylate

> <Canonical_Smiles>
Cc1ncc(cc1O)C(=O)O

> <MMDid>
1362

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   25.7920  -17.0616    0.0000 P   0  0
   24.4444  -17.0616    0.0000 O   0  0
   27.1521  -17.0616    0.0000 O   0  0
   25.7920  -15.7015    0.0000 O   0  0
   25.7920  -18.4156    0.0000 O   0  0
   23.3352  -16.3878    0.0000 C   0  0  1  0  0  0
   23.3352  -15.0152    0.0000 C   0  0  1  0  0  0
   22.1497  -17.0804    0.0000 C   0  0  2  0  0  0
   22.1497  -14.3350    0.0000 C   0  0  2  0  0  0
   25.6513  -13.6246    0.0000 O   0  0
   20.9705  -16.3878    0.0000 C   0  0  2  0  0  0
   22.1433  -18.5105    0.0000 O   0  0
   20.9705  -15.0152    0.0000 C   0  0  1  0  0  0
   22.0733  -13.1911    0.0000 O   0  0
   25.5875  -12.2706    0.0000 P   0  0
   19.7911  -17.0616    0.0000 O   0  0
   22.1497  -19.8645    0.0000 P   0  0
   19.7975  -14.4050    0.0000 O   0  0
   24.3035  -12.2768    0.0000 O   0  0
   25.6513  -10.8405    0.0000 O   0  0
   26.9415  -12.2706    0.0000 O   0  0
   20.7957  -19.8706    0.0000 O   0  0
   23.4336  -19.8645    0.0000 O   0  0
   22.1433  -21.2246    0.0000 O   0  0
   18.4374  -14.3989    0.0000 P   0  0
   17.0834  -14.3989    0.0000 O   0  0
   18.4435  -13.0449    0.0000 O   0  0
   18.4374  -15.7590    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  6
 10 15  1  0
 11 16  1  1
 12 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 15 21  2  0
 17 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 11 13  1  0
M  END
> <Source_Id>
C01272

> <Synonyms>
1D-myo-Inositol 1,3,4,5-tetrakisphosphate
 D-myo-Inositol 1,3,4,5-tetrakisphosphate
 Inositol 1,3,4,5-tetrakisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,5-tetrakisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
1363

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -1.0379   -0.1276    0.0000 C   0  0
   -0.3034    0.2552    0.0000 C   0  0
   -1.7414    0.3138    0.0000 C   0  0
   -1.0793   -0.9483    0.0000 C   0  0
   -0.2655    1.0862    0.0000 C   0  0
    0.3966   -0.1897    0.0000 O   0  0
   -2.4793   -0.0586    0.0000 C   0  0
   -1.8103   -1.3414    0.0000 C   0  0
    0.4655    1.4655    0.0000 C   0  0
   -2.5103   -0.8931    0.0000 C   0  0
    1.1621    1.0207    0.0000 C   0  0
    1.1241    0.1966    0.0000 C   0  0
    1.8207   -0.2483    0.0000 C   0  0
    1.9207    0.4138    0.0000 O   0  0
    1.7828   -1.0724    0.0000 O   0  0
    2.5517    0.1310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
  8 10  2  0
M  END
> <Source_Id>
C01273

> <Synonyms>
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate
 2,6-Dioxo-6-phenylhexa-3-enoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate

> <Canonical_Smiles>
OC(=O)\C(=C\C=C/C(=O)c1ccccc1)\O

> <MMDid>
1364

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910582D

 55 58  0  0  1  0            999 V2000
    7.1043   -6.9533    0.0000 C   0  0
    7.1043   -6.1197    0.0000 C   0  0
    7.8280   -7.3659    0.0000 N   0  0
    6.3806   -7.3736    0.0000 N   0  0
    7.8246   -5.6953    0.0000 N   0  0
    6.3806   -5.7064    0.0000 C   0  0
    8.5600   -6.9568    0.0000 C   0  0  2  0  0  0
    5.6714   -6.9533    0.0000 C   0  0
    8.5525   -6.1121    0.0000 C   0  0  2  0  0  0
    7.8211   -4.8685    0.0000 C   0  0
    5.6714   -6.1197    0.0000 N   0  0
    6.3806   -4.8796    0.0000 O   0  0
    9.2727   -7.3625    0.0000 C   0  0
    4.9663   -7.3591    0.0000 N   0  0
    9.2616   -5.6987    0.0000 C   0  0  2  0  0  0
    9.9784   -6.1086    0.0000 N   0  0
    9.2803   -4.8941    0.0000 C   0  0
   10.6842   -5.6918    0.0000 C   0  0
   10.6842   -4.8540    0.0000 C   0  0
   11.3969   -6.1086    0.0000 C   0  0
   11.3969   -4.4448    0.0000 C   0  0
   12.1171   -5.6918    0.0000 C   0  0
   12.1171   -4.8540    0.0000 C   0  0
   12.8263   -4.4448    0.0000 C   0  0
   13.5473   -4.8505    0.0000 C   0  0  1  0  0  0
   14.2565   -4.4372    0.0000 C   0  0  1  0  0  0
   13.5473   -5.6732    0.0000 O   0  0
   14.9733   -4.8505    0.0000 C   0  0  1  0  0  0
   14.2565   -3.6147    0.0000 O   0  0
   15.6824   -4.4337    0.0000 C   0  0
   14.9733   -5.6697    0.0000 O   0  0
   16.3951   -4.8430    0.0000 O   0  0
   17.1776   -4.5872    0.0000 C   0  0  1  0  0  0
   17.8467   -5.0697    0.0000 O   0  0
   17.4375   -3.8047    0.0000 C   0  0  1  0  0  0
   18.5089   -4.5948    0.0000 C   0  0  1  0  0  0
   18.2600   -3.8047    0.0000 C   0  0  1  0  0  0
   16.9509   -3.1357    0.0000 O   0  0
   19.2914   -4.8505    0.0000 C   0  0
   18.7501   -3.1391    0.0000 O   0  0
   19.4517   -5.6586    0.0000 O   0  0
   20.2742   -5.6586    0.0000 P   0  0
   21.1010   -5.6586    0.0000 O   0  0
   20.2708   -4.8319    0.0000 O   0  0
   20.2708   -6.4777    0.0000 O   0  0
   21.8835   -5.9185    0.0000 C   0  0  1  0  0  0
   22.0480   -6.7266    0.0000 C   0  0
   22.4980   -5.3738    0.0000 C   0  0
   21.4376   -7.2712    0.0000 C   0  0
   23.2805   -5.6331    0.0000 O   0  0
   22.3335   -4.5693    0.0000 O   0  0
   21.6022   -8.0793    0.0000 C   0  0
   20.9842   -8.6240    0.0000 O   0  0
   22.3846   -8.3350    0.0000 O   0  0
    7.1049   -4.4590    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9  5  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 26 28  1  0
 26 29  1  6
 28 30  1  0
 28 31  1  1
 30 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  1
 37 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  1  6
 47 49  1  0
 48 50  1  0
 48 51  2  0
 49 52  1  0
 52 53  1  0
 52 54  2  0
  7  9  1  0
  8 11  1  0
 22 23  2  0
 36 37  1  0
  1  2  2  0
 10 55  2  0
M  END
> <Source_Id>
C01274

> <Synonyms>
5-Formyl-5,6,7,8-tetrahydromethanopterin
 5-Formyl-H4MPT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Formyl-5,6,7,8-tetrahydromethanopterin

> <Canonical_Smiles>
C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)[C@H]3[C@H](C)NC4=C(N3C=O)C(=O)NC(=N4)N

> <MMDid>
1365

> <Molecular_Formula>
C31H45N6O17P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.257886

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   20.3216  -16.8311    0.0000 C   0  0
   20.3216  -15.4286    0.0000 C   0  0
   21.5312  -17.5325    0.0000 C   0  0
   19.1185  -17.5260    0.0000 C   0  0
   19.1120  -14.7209    0.0000 C   0  0
   21.5375  -14.7337    0.0000 C   0  0
   22.7472  -16.8311    0.0000 C   0  0
   17.9025  -16.8377    0.0000 C   0  0
   17.9025  -15.4349    0.0000 C   0  0
   22.7408  -15.4415    0.0000 O   0  0
   21.5312  -13.4075    0.0000 O   0  0
   23.9631  -17.5388    0.0000 C   0  0
   25.1793  -16.8377    0.0000 C   0  0
   23.9631  -19.0114    0.0000 O   0  0
   26.3887  -17.5388    0.0000 O   0  0
   25.1793  -15.5815    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
  8  9  2  0
M  END
> <Source_Id>
C01275

> <Synonyms>
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate
 trans-2'-Carboxybenzalpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C\c1ccccc1C(=O)O

> <MMDid>
1366

> <Molecular_Formula>
C11H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.037175

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   21.5525  -16.0908    0.0000 C   0  0
   20.4108  -16.8734    0.0000 C   0  0
   22.6749  -15.2763    0.0000 O   0  0
   20.8661  -14.6926    0.0000 C   0  0
   21.9758  -17.4249    0.0000 C   0  0
   20.4043  -18.2652    0.0000 C   0  0
   23.8102  -16.0908    0.0000 C   0  0
   21.5077  -13.4547    0.0000 O   0  0
   19.5769  -14.6926    0.0000 O   0  0
   23.3804  -17.4249    0.0000 C   0  0
   19.1857  -18.9514    0.0000 O   0  0
   21.6102  -18.9708    0.0000 O   0  0
   25.0680  -15.6546    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  2  0
  7 10  1  0
M  END
> <Source_Id>
C01278
CPD-7737

> <Synonyms>
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate
 5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate
 4-Carboxymuconolactone
 gamma-Carboxymuconolactone
2-carboxy-5-oxo-2,5-dihydrofuran-2-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate

> <Canonical_Smiles>
OC(=O)CC1(OC(=O)C=C1)C(=O)O

> <MMDid>
1367

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   21.5547  -16.1723    0.0000 C   0  0
   22.7586  -16.8830    0.0000 C   0  0
   21.5547  -14.7634    0.0000 C   0  0
   20.3445  -16.8638    0.0000 C   0  0
   23.9816  -16.1723    0.0000 N   0  0
   22.7523  -18.3489    0.0000 N   0  0
   22.7586  -14.0718    0.0000 N   0  0
   19.1406  -16.1595    0.0000 O   0  0
   23.9816  -14.7634    0.0000 C   0  0
   25.1855  -14.0655    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C01279
HMP
DB02022

> <Synonyms>
4-Amino-5-hydroxymethyl-2-methylpyrimidine
 Toxopyrimidine
 4-Amino-2-methyl-5-pyrimidinemethanol
hydroxymethylpyrimidine
4-Amino-5-Hydroxymethyl-2-Methylpyrimidine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Amino-5-hydroxymethyl-2-methylpyrimidine

> <Canonical_Smiles>
Cc1ncc(CO)c(N)n1

> <MMDid>
1368

> <Molecular_Formula>
C6H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.074562

$$$$

  SciTegic01210910582D

 48 50  0  0  1  0            999 V2000
   28.8419  -21.4663    0.0000 C   0  0  1  0  0  0
   29.2502  -20.2172    0.0000 C   0  0  2  0  0  0
   27.5323  -21.4663    0.0000 C   0  0  2  0  0  0
   30.5175  -22.5657    0.0000 O   0  0
   30.7819  -18.8597    0.0000 O   0  0
   28.1812  -19.4544    0.0000 O   0  0
   27.1361  -20.2172    0.0000 C   0  0  1  0  0  0
   26.2292  -22.1932    0.0000 C   0  0
   29.4364  -24.6377    0.0000 C   0  0  1  0  0  0
   30.7518  -17.2379    0.0000 C   0  0  2  0  0  0
   25.8927  -19.8087    0.0000 C   0  0
   25.1058  -21.5264    0.0000 O   0  0
   29.4364  -25.9590    0.0000 C   0  0  2  0  0  0
   28.2891  -23.9832    0.0000 O   0  0
   29.6225  -16.5713    0.0000 C   0  0  2  0  0  0
   31.8990  -16.5713    0.0000 C   0  0  1  0  0  0
   28.2891  -26.6258    0.0000 C   0  0  1  0  0  0
   27.1600  -24.6377    0.0000 C   0  0  2  0  0  0
   29.6225  -15.2499    0.0000 C   0  0  1  0  0  0
   27.7968  -17.3880    0.0000 N   0  0
   31.8990  -15.2499    0.0000 C   0  0  2  0  0  0
   33.0282  -17.2200    0.0000 O   0  0
   27.1600  -25.9590    0.0000 C   0  0  2  0  0  0
   28.2891  -27.9352    0.0000 O   0  0
   26.0309  -23.9832    0.0000 C   0  0
   30.7518  -14.5951    0.0000 C   0  0  2  0  0  0
   28.7083  -14.5189    0.0000 O   0  0
   26.6675  -16.7334    0.0000 C   0  0
   33.0282  -14.5892    0.0000 O   0  0
   26.0247  -26.6079    0.0000 O   0  0
   24.8956  -24.6377    0.0000 O   0  0
   30.7458  -13.2858    0.0000 N   0  0
   25.5324  -17.3820    0.0000 N   0  0
   26.6735  -15.4242    0.0000 N   0  0
   29.6167  -12.6371    0.0000 C   0  0
   29.6106  -11.3338    0.0000 N   0  0
   28.4874  -13.2918    0.0000 N   0  0
   30.6407  -26.6521    0.0000 N   0  0
   31.8473  -25.9529    0.0000 C   0  0
   34.4250  -14.5892    0.0000 P   0  0
   35.8219  -14.5892    0.0000 O   0  0
   34.4250  -15.9861    0.0000 O   0  0
   34.4250  -13.1924    0.0000 O   0  0
   23.7058  -21.5264    0.0000 P   0  0
   23.7058  -20.1264    0.0000 O   0  0
   22.3058  -21.5264    0.0000 O   0  0
   23.7058  -22.9264    0.0000 O   0  0
   27.5323  -22.8663    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 12 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
  3 48  1  0
M  END
> <Source_Id>
C01280

> <Synonyms>
Dihydrostreptomycin 3'alpha,6-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrostreptomycin 3'alpha,6-bisphosphate

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)COP(=O)(O)O

> <MMDid>
1369

> <Molecular_Formula>
C21H43N7O18P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.213987

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    1.5690   -0.5552    0.0000 P   0  0
    0.7207   -0.5586    0.0000 O   0  0
    2.3172   -0.5552    0.0000 O   0  0
    1.5655    0.1966    0.0000 O   0  0
    1.5690   -1.4207    0.0000 O   0  0
    0.0690   -0.1828    0.0000 C   0  0  1  0  0  0
    0.0690    0.5759    0.0000 C   0  0  1  0  0  0
   -0.5862   -0.5655    0.0000 C   0  0  2  0  0  0
   -0.5862    0.9483    0.0000 C   0  0  2  0  0  0
    0.7207    0.9517    0.0000 O   0  0
   -1.2379   -0.1828    0.0000 C   0  0  1  0  0  0
   -0.5897   -1.3172    0.0000 O   0  0
   -1.2379    0.5759    0.0000 C   0  0  1  0  0  0
   -0.5897    1.7000    0.0000 O   0  0
   -1.8897   -0.5552    0.0000 O   0  0
   -1.8862    0.9483    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  6
 13 16  1  1
 11 13  1  0
M  END
> <Source_Id>
C01283

> <Synonyms>
1-Amino-1-deoxy-scyllo-inositol 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Amino-1-deoxy-scyllo-inositol 4-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
1370

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.3448   -1.0621    0.0000 C   0  0
    0.3103   -0.6759    0.0000 C   0  0
   -0.3448   -1.8172    0.0000 C   0  0
   -1.0035   -0.6862    0.0000 C   0  0
    0.3069    0.0759    0.0000 N   0  0
    0.9724   -1.0552    0.0000 C   0  0
    0.3172   -2.2000    0.0000 C   0  0
   -1.0035   -2.2034    0.0000 C   0  0
   -1.6517   -1.0621    0.0000 C   0  0
    0.3103    0.8241    0.0000 C   0  0
    0.9793   -1.8207    0.0000 C   0  0
    0.3138   -2.9483    0.0000 O   0  0
   -1.6517   -1.8172    0.0000 C   0  0
   -0.3414    1.2069    0.0000 C   0  0
    0.9655    1.2069    0.0000 C   0  0
   -0.3414    1.9655    0.0000 C   0  0
    0.9655    1.9655    0.0000 C   0  0
    0.3103    2.3379    0.0000 C   0  0
   -0.9897    2.3379    0.0000 Cl  0  0
    1.6138    2.3414    0.0000 Cl  0  0
    0.3069    3.0897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  2  0
 10 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  7 11  1  0
  9 13  1  0
 17 18  1  0
M  END
> <Source_Id>
C01285

> <Synonyms>
2,6-Dichlorophenol-4-(p-benzoquinone imine)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorophenol-4-(p-benzoquinone imine)

> <Canonical_Smiles>
Oc1c(Cl)cc(cc1Cl)\N=C\2/CCC(=O)c3ccccc23

> <MMDid>
1371

> <Molecular_Formula>
C16H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.01668442

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.2138   -2.3310    0.0000 P   0  0
   -0.2207   -1.5828    0.0000 O   0  0
   -0.9655   -2.3345    0.0000 O   0  0
    0.5655   -2.3138    0.0000 O   0  0
   -0.2069   -3.0759    0.0000 O   0  0
    0.1483   -0.9276    0.0000 C   0  0
   -0.2345   -0.2828    0.0000 C   0  0
    0.1345    0.3724    0.0000 C   0  0
    0.5103   -0.2724    0.0000 O   0  0
   -0.2483    1.0172    0.0000 C   0  0
   -0.6172    0.3655    0.0000 O   0  0
    0.1207    1.6724    0.0000 C   0  0
    0.1172    2.4207    0.0000 C   0  0
    0.8690    1.6793    0.0000 O   0  0
   -0.5310    2.7966    0.0000 O   0  0
    0.7690    2.7966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C01286
C04442
2-KETO-3-DEOXY-6-P-GLUCONATE
DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE

> <Synonyms>
2-Dehydro-3-deoxy-D-galactonate 6-phosphate
2-Dehydro-3-deoxy-6-phospho-D-gluconate
 6-Phospho-2-dehydro-3-deoxy-D-gluconate
 2-Keto-3-deoxy-6-phosphogluconate
 2-Dehydro-3-deoxy-D-gluconate 6-phosphate
2-keto-3-deoxy-6-phospho-gluconate
2-dehydro-3-deoxy-D-galactonate-6-phosphate

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-D-galactonate 6-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)CC(=O)C(=O)O

> <MMDid>
1372

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910582D

 78 78  0  0  1  0            999 V2000
   26.3703   -7.4538    0.0000 C   0  0
   27.1307   -7.0747    0.0000 C   0  0
   27.8868   -7.4538    0.0000 C   0  0
   28.6429   -7.0747    0.0000 C   0  0
   29.4033   -7.4538    0.0000 C   0  0
   28.6429   -6.3289    0.0000 C   0  0
   23.3333   -7.4538    0.0000 C   0  0
   24.0936   -7.0747    0.0000 C   0  0
   24.8498   -7.4538    0.0000 C   0  0
   25.6143   -7.0747    0.0000 C   0  0
   25.6143   -6.3289    0.0000 C   0  0
   20.3005   -7.4538    0.0000 C   0  0
   21.0566   -7.0747    0.0000 C   0  0
   21.8127   -7.4538    0.0000 C   0  0
   22.5772   -7.0747    0.0000 C   0  0
   22.5772   -6.3289    0.0000 C   0  0
   17.2676   -7.4538    0.0000 C   0  0
   18.0321   -7.0747    0.0000 C   0  0
   18.7840   -7.4538    0.0000 C   0  0
   19.5443   -7.0747    0.0000 C   0  0
   19.5443   -6.3289    0.0000 C   0  0
   14.2305   -7.4538    0.0000 C   0  0
   14.9950   -7.0747    0.0000 C   0  0
   15.7469   -7.4538    0.0000 C   0  0
   16.5114   -7.0747    0.0000 C   0  0
   16.5114   -6.3289    0.0000 C   0  0
   11.1976   -7.4538    0.0000 C   0  0
   11.9579   -7.0747    0.0000 C   0  0
   12.7183   -7.4538    0.0000 C   0  0
   13.4744   -7.0747    0.0000 C   0  0
   13.4744   -6.3289    0.0000 C   0  0
    8.1606   -7.4538    0.0000 C   0  0
    8.9209   -7.0747    0.0000 C   0  0
    9.6812   -7.4538    0.0000 C   0  0
   10.4414   -7.0747    0.0000 C   0  0
   10.4414   -6.3289    0.0000 C   0  0
    5.1319   -7.4538    0.0000 C   0  0
    5.8922   -7.0747    0.0000 C   0  0
    6.6483   -7.4538    0.0000 C   0  0
    7.4086   -7.0747    0.0000 C   0  0
    7.4086   -6.3289    0.0000 C   0  0
    2.8551   -7.0747    0.0000 C   0  0
    3.6112   -7.4538    0.0000 C   0  0
    4.3757   -7.0747    0.0000 C   0  0
    4.3757   -6.3289    0.0000 C   0  0
    2.0990   -7.4538    0.0000 O   0  0
   30.1636   -7.0747    0.0000 C   0  0
   30.9281   -7.4538    0.0000 C   0  0
   31.6800   -7.0747    0.0000 C   0  0
   32.4320   -7.4538    0.0000 C   0  0
   31.6800   -6.3289    0.0000 C   0  0
   -2.1974   -7.8407    0.0000 C   0  0  1  0  0  0
   -2.1974   -8.5931    0.0000 C   0  0  1  0  0  0
   -2.9664   -7.4538    0.0000 O   0  0
   -1.4243   -7.4538    0.0000 O   0  0
   -2.9664   -8.9690    0.0000 C   0  0  2  0  0  0
   -1.4243   -8.9690    0.0000 N   0  0
   -3.7292   -7.8407    0.0000 C   0  0  1  0  0  0
   -0.5414   -7.4538    0.0000 P   0  0
   -3.7292   -8.5931    0.0000 C   0  0  1  0  0  0
   -2.9664   -9.7220    0.0000 O   0  0
   -1.4243   -9.7254    0.0000 C   0  0
   -4.4914   -7.4538    0.0000 C   0  0
    0.3296   -7.4538    0.0000 O   0  0
   -0.5379   -6.6891    0.0000 O   0  0
   -0.5379   -8.2076    0.0000 O   0  0
   -4.4914   -8.9690    0.0000 O   0  0
   -0.6540  -10.1047    0.0000 C   0  0
   -2.1940  -10.1082    0.0000 O   0  0
   -5.1502   -7.9387    0.0000 O   0  0
    1.2237   -7.4538    0.0000 P   0  0
    1.2237   -6.6926    0.0000 O   0  0
    1.2237   -8.2111    0.0000 O   0  0
   33.1693   -7.0348    0.0000 C   0  0
   33.9212   -7.4098    0.0000 C   0  0
   34.6460   -6.9949    0.0000 C   0  0
   35.3980   -7.3657    0.0000 C   0  0
   34.6230   -6.2092    0.0000 C   0  0
 20 12  1  0
 39 40  2  0
 40 32  1  0
  2  3  1  0
 40 41  1  0
 20 21  1  0
 10 11  1  0
 42 43  1  0
  4  6  1  0
 43 44  2  0
 44 37  1  0
 22 23  1  0
 44 45  1  0
  1  2  1  0
 42 46  1  0
 23 24  1  0
  5 47  1  0
 12 13  1  0
 47 48  1  0
 24 25  2  0
 48 49  2  0
 25 17  1  0
 49 50  1  0
  3  4  2  0
 49 51  1  0
 25 26  1  0
 13 14  1  0
  7  8  1  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15  7  1  0
 29 30  2  0
 30 22  1  0
 30 31  1  0
 15 16  1  0
  8  9  1  0
 32 33  1  0
  4  5  1  0
 33 34  1  0
 17 18  1  0
 34 35  2  0
 35 27  1  0
  9 10  2  0
 35 36  1  0
 18 19  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 53 57  1  6
 54 58  1  0
 55 59  1  0
 56 60  1  0
 56 61  1  1
 57 62  1  0
 58 63  1  1
 59 64  1  0
 59 65  1  0
 59 66  2  0
 60 67  1  6
 62 68  1  0
 62 69  2  0
 63 70  1  0
 64 71  1  0
 71 46  1  0
 71 72  1  0
 71 73  2  0
 58 60  1  0
 50 74  1  0
 10  1  1  0
 74 75  1  0
 37 38  1  0
 75 76  2  0
 19 20  2  0
 76 77  1  0
 38 39  1  0
 76 78  1  0
M  END
> <Source_Id>
C01289

> <Synonyms>
N-Acetyl-D-glucosaminyldiphosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-glucosaminyldiphosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
1373

> <Molecular_Formula>
C63H105NO12P2

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1129.711203

$$$$

  SciTegic01210910582D

 62 64  0  0  1  0            999 V2000
   20.0935   -9.0340    0.0000 N   0  0
   19.5558  -11.2719    0.0000 C   0  0  2  0  0  0
   17.8287   -9.0340    0.0000 C   0  0
   20.0935   -7.7168    0.0000 C   0  0
   18.4874  -10.4990    0.0000 O   0  0
   19.1659  -12.4950    0.0000 C   0  0  1  0  0  0
   17.8287   -7.7168    0.0000 C   0  0
   16.6997   -9.6859    0.0000 N   0  0
   18.9645   -7.0583    0.0000 N   0  0
   17.4323  -11.2585    0.0000 C   0  0  1  0  0  0
   17.8421  -12.4950    0.0000 C   0  0  1  0  0  0
   19.9255  -13.5366    0.0000 O   0  0
   16.6997   -7.0785    0.0000 C   0  0
   15.5776   -9.0340    0.0000 C   0  0
   16.2226  -10.8821    0.0000 C   0  0
   17.1836  -13.4223    0.0000 O   0  0
   15.5776   -7.7168    0.0000 N   0  0
   16.6931   -5.7882    0.0000 N   0  0
   14.4552  -11.7853    0.0000 O   0  0
   15.8060  -13.4156    0.0000 P   0  0
   12.3922  -11.7355    0.0000 P   0  0
   15.8437  -12.1857    0.0000 O   0  0
   14.5425  -13.4356    0.0000 O   0  0
   15.7923  -14.7126    0.0000 O   0  0
   12.3922  -14.4774    0.0000 O   0  0
   12.3987  -10.4317    0.0000 O   0  0
   11.0884  -11.7853    0.0000 O   0  0
   12.3987  -17.1116    0.0000 P   0  0
   13.7429  -17.1545    0.0000 O   0  0
   12.3717  -18.6438    0.0000 O   0  0
   11.0951  -17.1545    0.0000 O   0  0
   14.8584  -16.4397    0.0000 C   0  0
   15.9808  -17.0847    0.0000 C   0  0
   17.0963  -16.4397    0.0000 C   0  0
   15.9308  -18.2877    0.0000 C   0  0
   15.9605  -15.7474    0.0000 C   0  0
   18.2185  -17.0847    0.0000 C   0  0
   17.0963  -15.1427    0.0000 O   0  0
   19.3408  -16.4397    0.0000 N   0  0
   18.2185  -18.3750    0.0000 O   0  0
   20.4563  -17.0847    0.0000 C   0  0
   21.5787  -16.4397    0.0000 C   0  0
   22.7009  -17.0847    0.0000 C   0  0
   23.8164  -16.4397    0.0000 N   0  0
   22.7009  -18.3750    0.0000 O   0  0
   24.9387  -17.0847    0.0000 C   0  0
   26.0610  -16.4397    0.0000 C   0  0
   27.1766  -17.0847    0.0000 S   0  0
   28.3055  -16.4397    0.0000 C   0  0
   29.4144  -17.0847    0.0000 C   0  0
   28.3055  -15.1427    0.0000 O   0  0
   30.5366  -16.4397    0.0000 C   0  0
   30.5366  -15.1427    0.0000 C   0  0
   31.6521  -17.0847    0.0000 C   0  0
   31.6521  -14.4976    0.0000 C   0  0
   32.7813  -15.1427    0.0000 C   0  0
   33.8968  -14.4976    0.0000 C   0  0
   35.0123  -15.1427    0.0000 C   0  0
   33.8968  -13.2073    0.0000 C   0  0
   31.6512  -18.4800    0.0000 C   0  0
   30.4299  -19.1840    0.0000 O   0  0
   32.8548  -19.1759    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 54 60  1  0
 60 61  2  0
 60 62  1  0
M  END
> <Source_Id>
C01291

> <Synonyms>
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA
 Isohexenyl-glutaconyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA

> <Canonical_Smiles>
CC(=CCC\C(=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)\CC(=O)O)C

> <MMDid>
1374

> <Molecular_Formula>
C32H50N7O19P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
961.20951

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   21.5712  -17.8972    0.0000 C   0  0
   22.7665  -17.2036    0.0000 C   0  0
   20.3821  -17.2160    0.0000 C   0  0
   21.5836  -19.2721    0.0000 C   0  0  1  0  0  0
   22.7727  -15.8227    0.0000 C   0  0
   25.1571  -17.2099    0.0000 C   0  0
   19.1993  -17.9096    0.0000 C   0  0
   20.3697  -15.8351    0.0000 C   0  0
   20.3884  -19.9535    0.0000 C   0  0
   22.7480  -19.9472    0.0000 O   0  0
   23.9680  -15.1352    0.0000 C   0  0
   21.5651  -15.1413    0.0000 C   0  0
   22.7665  -14.5425    0.0000 C   0  0
   25.1571  -15.8288    0.0000 C   0  0
   19.1993  -19.2721    0.0000 C   0  0  2  0  0  0
   18.0227  -17.2347    0.0000 C   0  0
   19.1684  -16.6153    0.0000 C   0  0
   23.9741  -13.7852    0.0000 C   0  0
   21.5527  -14.0713    0.0000 O   0  0
   18.0227  -19.9596    0.0000 C   0  0
   16.8521  -17.9096    0.0000 C   0  0
   25.1384  -13.1163    0.0000 C   0  0
   22.8136  -12.7941    0.0000 C   0  0
   16.8521  -19.2721    0.0000 C   0  0  1  0  0  0
   26.3027  -13.7913    0.0000 C   0  0
   15.6817  -19.9348    0.0000 O   0  0
   27.4732  -13.1224    0.0000 C   0  0
   28.6375  -13.8037    0.0000 O   0  0
   27.4732  -11.9185    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  2  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C01292

> <Synonyms>
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3CC(=O)C12C

> <MMDid>
1375

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.5448   -0.2759    0.0000 C   0  0  1  0  0  0
    0.5448    0.5448    0.0000 C   0  0  1  0  0  0
   -0.1621   -0.6931    0.0000 C   0  0  2  0  0  0
    1.2517   -0.6793    0.0000 O   0  0
   -0.1621    0.9483    0.0000 C   0  0  2  0  0  0
    1.2517    0.9517    0.0000 O   0  0
   -0.8690   -0.2759    0.0000 C   0  0  1  0  0  0
   -0.1655   -1.5000    0.0000 O   0  0
    2.1655   -0.6759    0.0000 P   0  0
   -0.8690    0.5448    0.0000 C   0  0  1  0  0  0
   -0.1655    1.7621    0.0000 O   0  0
   -1.5759   -0.6759    0.0000 O   0  0
    2.9793   -0.6759    0.0000 O   0  0
    2.1655    0.1310    0.0000 O   0  0
    2.1655   -1.6103    0.0000 O   0  0
   -1.5724    0.9483    0.0000 N   0  0
   -2.2759    0.5483    0.0000 C   0  0
   -2.9759    0.9586    0.0000 N   0  0
   -2.2793   -0.2759    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  7 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7 10  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C01294

> <Synonyms>
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate
 N-Amidino-scyllo-inosamine 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate

> <Canonical_Smiles>
NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
1376

> <Molecular_Formula>
C7H17N3O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
302.075878

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   40.5378  -17.3318    0.0000 C   0  0  1  0  0  0
   40.5378  -18.7242    0.0000 C   0  0  1  0  0  0
   39.3289  -16.6418    0.0000 C   0  0  2  0  0  0
   41.7278  -16.6418    0.0000 O   0  0
   39.3289  -19.4269    0.0000 C   0  0  2  0  0  0
   41.7278  -19.4078    0.0000 O   0  0
   38.1326  -17.3318    0.0000 C   0  0
   39.3224  -15.2682    0.0000 O   0  0
   43.0761  -17.5280    0.0000 C   0  0
   38.1326  -18.7242    0.0000 C   0  0  2  0  0  0
   39.3224  -20.8003    0.0000 O   0  0
   36.9426  -16.6418    0.0000 O   0  0
   36.9426  -19.4078    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  2  0
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C01295

> <Synonyms>
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone
 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone
 D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O

> <MMDid>
1377

> <Molecular_Formula>
C7H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.06339

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   27.6773  -26.2278    0.0000 C   0  0
   26.4877  -25.5383    0.0000 C   0  0
   28.8792  -25.5318    0.0000 C   0  0
   27.6773  -27.6135    0.0000 C   0  0
   25.2920  -26.2278    0.0000 C   0  0
   26.4877  -24.3805    0.0000 O   0  0
   30.0752  -26.2216    0.0000 C   0  0
   28.8792  -28.3158    0.0000 N   0  0
   24.1025  -25.5383    0.0000 C   0  0
   30.0752  -27.6135    0.0000 C   0  0
   22.9129  -26.2995    0.0000 C   0  0
   31.2709  -28.2905    0.0000 O   0  0
   21.2912  -25.4750    0.0000 N   0  0
   20.0955  -26.1647    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  8 10  2  0
M  END
> <Source_Id>
C01297

> <Synonyms>
6-Hydroxypseudooxynicotine
 1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxypseudooxynicotine

> <Canonical_Smiles>
CNCCCC(=O)c1ccc(O)nc1

> <MMDid>
1378

> <Molecular_Formula>
C10H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.105528

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   -0.1276    0.3379    0.0000 C   0  0  2  0  0  0
   -0.1276   -0.4414    0.0000 C   0  0  2  0  0  0
    0.5379    0.7241    0.0000 C   0  0  1  0  0  0
   -0.9724    0.8276    0.0000 N   0  0
    0.5379   -0.8345    0.0000 C   0  0  1  0  0  0
   -0.7966   -0.8241    0.0000 O   0  0
    1.2138    0.3379    0.0000 C   0  0  2  0  0  0
    0.5345    1.4897    0.0000 O   0  0
   -1.8207    0.3414    0.0000 C   0  0
    1.2138   -0.4414    0.0000 C   0  0  2  0  0  0
    0.5345   -1.6069    0.0000 N   0  0
    1.8793    0.7241    0.0000 O   0  0
   -2.6655    0.8310    0.0000 N   0  0
   -1.8241   -0.6379    0.0000 N   0  3
    1.8793   -0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  6
  7 10  1  0
M  CHG  1  14   1
M  END
> <Source_Id>
C01298

> <Synonyms>
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@H]1O

> <MMDid>
1379

> <Molecular_Formula>
C7H17N4O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
221.12553

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   22.7186  -16.2024    0.0000 C   0  0
   22.7186  -14.8004    0.0000 C   0  0
   21.5076  -16.9099    0.0000 N   0  0
   23.9486  -16.9099    0.0000 C   0  0
   23.9358  -14.0866    0.0000 N   0  0
   21.5076  -14.1056    0.0000 N   0  0
   20.3031  -16.2024    0.0000 C   0  0
   25.1723  -16.2089    0.0000 N   0  0
   23.9423  -18.2930    0.0000 O   0  0
   25.1595  -14.7941    0.0000 C   0  0
   20.3031  -14.8004    0.0000 C   0  0
   19.0987  -16.8907    0.0000 C   0  0
   26.0775  -14.0929    0.0000 N   0  0
   17.9068  -16.1897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
  7 11  1  0
  8 10  1  0
M  END
> <Source_Id>
C01300

> <Synonyms>
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine

> <Canonical_Smiles>
Nc1nc(O)c2N=C(CO)CNc2n1

> <MMDid>
1380

> <Molecular_Formula>
C7H9N5O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.075625

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   20.3095  -17.7327    0.0000 C   0  0  1  0  0  0
   21.5018  -17.0345    0.0000 C   0  0  1  0  0  0
   19.1232  -17.0468    0.0000 C   0  0  1  0  0  0
   20.2908  -19.1413    0.0000 C   0  0  1  0  0  0
   21.5080  -15.6630    0.0000 C   0  0  1  0  0  0
   23.8865  -17.0468    0.0000 C   0  0
   17.9432  -17.7389    0.0000 C   0  0  2  0  0  0
   19.1108  -15.6753    0.0000 C   0  0
   19.1293  -19.7838    0.0000 C   0  0
   21.4400  -19.8333    0.0000 O   0  0
   22.7003  -14.9710    0.0000 C   0  0  2  0  0  0
   20.3032  -14.9773    0.0000 C   0  0  2  0  0  0
   21.5203  -14.2029    0.0000 C   0  0
   23.8865  -15.6692    0.0000 C   0  0
   17.9432  -19.0980    0.0000 C   0  0  2  0  0  0
   16.7630  -17.0716    0.0000 C   0  0
   17.9329  -16.3282    0.0000 C   0  0
   22.7066  -13.6304    0.0000 C   0  0  1  0  0  0
   18.9609  -14.3371    0.0000 O   0  0
   16.7630  -19.7838    0.0000 C   0  0
   15.6017  -17.7389    0.0000 C   0  0
   23.8681  -12.9631    0.0000 C   0  0
   21.3456  -12.4009    0.0000 C   0  0
   15.6017  -19.0980    0.0000 C   0  0  1  0  0  0
   25.0295  -13.6366    0.0000 C   0  0
   14.5743  -19.8355    0.0000 O   0  0
   26.1973  -12.9694    0.0000 C   0  0
   27.3587  -13.6427    0.0000 C   0  0
   28.5265  -12.9755    0.0000 C   0  0
   27.3526  -15.0597    0.0000 C   0  0
   28.5326  -11.8451    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  1
 21 24  1  0
M  END
> <Source_Id>
C01301
HMDB03533
M_thcholst_m

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
3a,7a,12a-Trihydroxy-5b-cholestan-26-al
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al

> <Canonical_Smiles>
CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O

> <MMDid>
1381

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   19.9683  -19.7063    0.0000 C   0  0
   19.9683  -18.2841    0.0000 C   0  0
   21.1900  -20.4109    0.0000 N   0  0
   18.7334  -20.4304    0.0000 C   0  0
   18.7334  -17.5858    0.0000 C   0  0
   21.1836  -17.5794    0.0000 C   0  0
   22.4055  -19.7063    0.0000 C   0  0
   17.5181  -19.7063    0.0000 C   0  0
   17.5181  -18.2841    0.0000 C   0  0
   22.4055  -18.2841    0.0000 O   0  0
   21.1771  -16.3878    0.0000 O   0  0
   23.6273  -20.4045    0.0000 C   0  0
   24.8427  -19.6998    0.0000 C   0  0  1  0  0  0
   23.6848  -21.8074    0.0000 O   0  0
   26.0582  -20.3980    0.0000 C   0  0  1  0  0  0
   24.8363  -18.2905    0.0000 O   0  0
   27.2735  -19.6934    0.0000 C   0  0
   26.0645  -21.8074    0.0000 O   0  0
   28.4954  -20.3916    0.0000 O   0  0
   29.7109  -19.6869    0.0000 P   0  0
   30.2474  -20.9605    0.0000 O   0  0
   29.1806  -18.4199    0.0000 O   0  0
   31.0555  -19.1244    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  6
 15 17  1  0
 15 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  8  9  1  0
M  END
> <Source_Id>
C01302

> <Synonyms>
1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CNc1ccccc1C(=O)O

> <MMDid>
1382

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   29.6921  -25.0617    0.0000 P   0  0
   31.1140  -25.0617    0.0000 O   0  0
   28.2638  -25.0617    0.0000 O   0  0
   29.6921  -23.5614    0.0000 O   0  0
   29.6921  -26.4835    0.0000 O   0  0
   32.2546  -25.0617    0.0000 C   0  0
   33.6108  -25.5072    0.0000 C   0  0  2  0  0  0
   34.0433  -26.8700    0.0000 C   0  0  2  0  0  0
   34.7509  -24.6816    0.0000 O   0  0
   35.4716  -26.8700    0.0000 C   0  0  2  0  0  0
   33.1979  -27.7354    0.0000 O   0  0
   35.9172  -25.5072    0.0000 C   0  0  2  0  0  0
   36.3103  -27.7354    0.0000 O   0  0
   37.3782  -25.0879    0.0000 N   0  0
   37.3782  -23.6660    0.0000 C   0  0
   36.1465  -22.9389    0.0000 C   0  0
   38.6297  -22.9389    0.0000 N   0  0
   36.1465  -21.4973    0.0000 C   0  0
   34.9338  -23.4104    0.0000 N   0  0
   38.6297  -21.4973    0.0000 C   0  0
   37.3782  -20.7832    0.0000 N   0  0
   34.9147  -20.7832    0.0000 O   0  0
   39.8614  -20.7832    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  6
 12 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  2  0
 20 23  1  0
 10 12  1  0
 20 21  1  0
M  END
> <Source_Id>
C01304

> <Synonyms>
2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone

> <Canonical_Smiles>
NC1=NC(=C(N)C(=O)N1)N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
1383

> <Molecular_Formula>
C9H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.073652

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   23.2983  -14.7852    0.0000 C   0  0  1  0  0  0
   24.5226  -14.0893    0.0000 C   0  0  2  0  0  0
   23.2983  -16.1835    0.0000 O   0  0
   22.0805  -14.0893    0.0000 C   0  0  2  0  0  0
   24.5226  -12.6782    0.0000 C   0  0  2  0  0  0
   25.7340  -14.7852    0.0000 N   0  0
   22.0805  -16.8859    0.0000 C   0  0  2  0  0  0
   22.0805  -12.6782    0.0000 C   0  0  2  0  0  0
   20.8820  -14.7852    0.0000 O   0  0
   23.2983  -11.9823    0.0000 O   0  0
   25.7340  -11.9823    0.0000 O   0  0
   25.7403  -16.1135    0.0000 C   0  0
   20.8627  -16.1835    0.0000 O   0  0
   22.0805  -18.2840    0.0000 C   0  0  1  0  0  0
   20.8820  -11.9823    0.0000 C   0  0
   26.9517  -16.8159    0.0000 C   0  0
   24.5926  -16.8222    0.0000 O   0  0
   19.6448  -16.8859    0.0000 C   0  0
   20.8627  -18.9927    0.0000 C   0  0  2  0  0  0
   23.2983  -18.9864    0.0000 O   0  0
   19.8059  -12.8845    0.0000 O   0  0
   19.6448  -18.2840    0.0000 C   0  0
   18.5863  -16.3235    0.0000 C   0  0
   20.8627  -20.3910    0.0000 O   0  0
   17.5103  -17.2320    0.0000 O   0  0
   18.6499  -15.2568    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  1
 23 25  1  0
 23 26  2  0
  8 10  1  0
 19 22  1  0
M  END
> <Source_Id>
C01310

> <Synonyms>
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
1384

> <Molecular_Formula>
C14H21NO11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.111464

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   18.4186  -18.8892    0.0000 C   0  0  1  0  0  0
   17.1001  -18.4673    0.0000 C   0  0  1  0  0  0
   18.4129  -20.2841    0.0000 C   0  0  2  0  0  0
   19.1219  -17.6469    0.0000 C   0  0
   17.0884  -17.0374    0.0000 O   0  0
   16.2912  -19.5984    0.0000 C   0  0
   17.1175  -20.7178    0.0000 C   0  0  1  0  0  0
   19.6201  -20.9699    0.0000 C   0  0
   18.3954  -16.4102    0.0000 C   0  0
   16.6723  -22.0775    0.0000 O   0  0
   20.8157  -20.2841    0.0000 C   0  0
   19.6318  -15.6835    0.0000 C   0  0
   22.0112  -20.9699    0.0000 C   0  0  2  0  0  0
   23.2069  -20.2841    0.0000 C   0  0
   22.0112  -22.3471    0.0000 O   0  0
   24.4024  -20.9699    0.0000 C   0  0
   25.6155  -20.2841    0.0000 C   0  0
   26.7935  -20.9699    0.0000 C   0  0
   28.0067  -20.2841    0.0000 C   0  0
   19.6427  -14.2674    0.0000 C   0  0
   20.8626  -13.5757    0.0000 C   0  0
   20.8581  -12.1641    0.0000 C   0  0
   22.0702  -11.4591    0.0000 C   0  0
   23.2908  -12.1586    0.0000 O   0  0
   22.0657  -10.0608    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  7 10  1  6
  8 11  2  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5  9  1  0
  6  7  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Source_Id>
C01312
HMDB01335
LMFA03010087

> <Synonyms>
Prostaglandin I2
 (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13- dienoate
 Prostacyclin
 PGI2
 Epoprostenol
Prostaglandin I2
LMFA03010087

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin I2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(=C/CCCC(=O)O)\C[C@H]12

> <MMDid>
1385

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   21.5080  -16.0549    0.0000 C   0  0
   20.1166  -16.0359    0.0000 C   0  0
   22.1780  -17.2548    0.0000 C   0  0
   22.3695  -15.0402    0.0000 C   0  0
   19.4402  -14.8295    0.0000 C   0  0
   19.4083  -17.2483    0.0000 C   0  0
   23.5374  -16.9675    0.0000 N   0  0
   21.6037  -18.5183    0.0000 C   0  0
   23.6395  -15.5891    0.0000 C   0  0  2  0  0  0
   18.0362  -14.8105    0.0000 C   0  0
   18.0106  -17.2483    0.0000 C   0  0
   24.8074  -17.9185    0.0000 O   0  0
   20.1486  -18.5248    0.0000 S   0  0
   24.8266  -14.8871    0.0000 C   0  0
   17.3214  -16.0166    0.0000 C   0  0
   17.1043  -13.7574    0.0000 O   0  0
   26.0328  -15.5763    0.0000 N   0  0
   24.8266  -13.5466    0.0000 O   0  0
   15.9620  -15.7038    0.0000 O   0  0
   15.8216  -14.3254    0.0000 C   0  0
   26.0390  -17.0186    0.0000 C   0  0
   27.3218  -17.4717    0.0000 C   0  0
   28.4578  -16.6675    0.0000 O   0  0
   27.3218  -18.9648    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  1
 10 15  2  0
 10 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7  9  1  0
 11 15  1  0
 19 20  1  0
M  END
> <Source_Id>
C01313

> <Synonyms>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1- oxoprolyl]glycine

> <Canonical_Smiles>
ON1C(CS)C(C[C@H]1C(=O)NCC(=O)O)c2ccc3OCOc3c2

> <MMDid>
1386

> <Molecular_Formula>
C15H18N2O6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.088559

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   20.6074  -16.3413    0.0000 C   0  0
   19.2564  -16.3288    0.0000 C   0  0
   21.2612  -17.5118    0.0000 C   0  0
   21.4479  -15.3576    0.0000 C   0  0
   18.5904  -15.1459    0.0000 C   0  0
   18.5591  -17.5054    0.0000 C   0  0
   22.5873  -17.2315    0.0000 N   0  0
   20.7071  -18.7507    0.0000 C   0  0
   22.6868  -15.8930    0.0000 C   0  0  2  0  0  0
   17.2205  -15.1273    0.0000 C   0  0
   17.1958  -17.5054    0.0000 C   0  0
   23.8262  -18.1592    0.0000 O   0  0
   19.2813  -18.7507    0.0000 S   0  0
   23.8448  -15.2081    0.0000 C   0  0
   16.5296  -16.3039    0.0000 C   0  0
   16.3178  -14.0999    0.0000 O   0  0
   25.7391  -16.0300    0.0000 N   0  0
   23.8448  -13.9024    0.0000 O   0  0
   15.1973  -15.9989    0.0000 O   0  0
   15.0664  -14.6540    0.0000 C   0  0
   26.9343  -14.8844    0.0000 C   0  0  2  0  0  0
   28.2294  -15.3327    0.0000 C   0  0
   26.9282  -13.5522    0.0000 C   0  0
   29.3376  -14.5546    0.0000 O   0  0
   28.2230  -16.8238    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  1
 10 15  2  0
 10 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 21 17  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
  7  9  1  0
 11 15  1  0
 19 20  1  0
M  END
> <Source_Id>
C01314

> <Synonyms>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c2ccc3OCOc3c2)C(=O)O

> <MMDid>
1387

> <Molecular_Formula>
C16H20N2O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.104209

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   19.0148  -14.9211    0.0000 C   0  0
   17.6197  -14.9083    0.0000 C   0  0
   19.6868  -16.1243    0.0000 C   0  0
   19.8725  -13.9100    0.0000 C   0  0
   16.9349  -13.6923    0.0000 C   0  0
   16.9030  -16.1178    0.0000 C   0  0
   21.0498  -15.8362    0.0000 N   0  0
   19.1108  -17.3913    0.0000 C   0  0
   21.1459  -14.4540    0.0000 C   0  0  2  0  0  0
   15.5334  -13.6732    0.0000 C   0  0
   15.5078  -16.1178    0.0000 C   0  0
   22.2534  -16.7197    0.0000 O   0  0
   17.7220  -17.3978    0.0000 S   0  0
   22.3426  -13.7564    0.0000 C   0  0
   14.8165  -14.8827    0.0000 C   0  0
   14.5990  -12.6173    0.0000 O   0  0
   17.1524  -18.7992    0.0000 C   0  0
   23.6922  -14.5813    0.0000 N   0  0
   22.3426  -12.6158    0.0000 O   0  0
   13.4471  -14.5691    0.0000 O   0  0
   13.3128  -13.1868    0.0000 C   0  0
   15.8278  -18.7929    0.0000 C   0  0
   17.9588  -19.9320    0.0000 O   0  0
   23.6987  -16.0339    0.0000 C   0  0
   24.9850  -16.4819    0.0000 C   0  0
   26.1177  -15.6756    0.0000 O   0  0
   24.9850  -17.9086    0.0000 O   0  0
   27.3849  -16.2579    0.0000 C   0  0
   28.5176  -15.4515    0.0000 C   0  0
   29.7145  -16.1748    0.0000 C   0  0
   28.4985  -14.0436    0.0000 C   0  0
   30.9368  -15.5093    0.0000 C   0  0
   29.7654  -13.3910    0.0000 C   0  0
   30.9559  -14.1140    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  1
 10 15  2  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
  7  9  1  0
 11 15  1  0
 20 21  1  0
 33 34  2  0
M  END
> <Source_Id>
C01315

> <Synonyms>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]glycine benzyl ester

> <Canonical_Smiles>
CC(=O)SCC1C(C[C@H](N1O)C(=O)NCC(=O)OCc2ccccc2)c3ccc4OCOc4c3

> <MMDid>
1388

> <Molecular_Formula>
C24H26N2O7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.146074

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   18.1618  -15.6025    0.0000 C   0  0
   18.8271  -16.7999    0.0000 C   0  0
   16.7806  -15.5898    0.0000 C   0  0
   19.0108  -14.6013    0.0000 C   0  0
   20.1767  -16.5085    0.0000 N   0  0
   18.2569  -18.0545    0.0000 C   0  0
   16.1028  -14.3924    0.0000 C   0  0
   16.0710  -16.7872    0.0000 C   0  0
   20.2717  -15.1463    0.0000 C   0  0  2  0  0  0
   21.4375  -17.4526    0.0000 O   0  0
   16.8883  -18.0607    0.0000 S   0  0
   14.7152  -14.3670    0.0000 C   0  0
   14.6898  -16.7872    0.0000 C   0  0
   21.4564  -14.4493    0.0000 C   0  0
   16.3181  -19.4419    0.0000 C   0  0
   14.0056  -15.5707    0.0000 C   0  0
   13.7900  -13.3278    0.0000 O   0  0
   23.3065  -15.1909    0.0000 N   0  0
   21.4564  -13.1891    0.0000 O   0  0
   15.0066  -19.4419    0.0000 C   0  0
   17.2565  -20.4935    0.0000 O   0  0
   12.6496  -15.2604    0.0000 O   0  0
   12.5165  -13.8917    0.0000 C   0  0
   24.4977  -14.4240    0.0000 C   0  0  2  0  0  0
   25.7712  -14.8675    0.0000 C   0  0
   24.4977  -13.1762    0.0000 C   0  0
   26.8990  -14.0692    0.0000 O   0  0
   25.7712  -16.2107    0.0000 O   0  0
   28.1471  -14.6458    0.0000 C   0  0
   29.2687  -13.8474    0.0000 C   0  0
   30.4534  -14.5634    0.0000 C   0  0
   29.2876  -12.3268    0.0000 C   0  0
   31.6635  -13.9044    0.0000 C   0  0
   30.5041  -11.8073    0.0000 C   0  0
   31.6826  -12.5232    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  1
 11 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  1  0
 24 18  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
  5  9  1  0
 13 16  1  0
 22 23  1  0
 34 35  2  0
M  END
> <Source_Id>
C01316

> <Synonyms>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1- oxoprolyl]-(S)-alanine benzyl ester

> <Canonical_Smiles>
C[C@H](NC(=O)[C@@H]1CC(C(CSC(=O)C)N1O)c2ccc3OCOc3c2)C(=O)OCc4ccccc4

> <MMDid>
1389

> <Molecular_Formula>
C25H28N2O7S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.161724

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Hg  0  0
M  END
> <Source_Id>
C01319
HMDB03625
HG0

> <Synonyms>
Hg
 Mercury
Mercury
Hg0

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hg

> <Canonical_Smiles>
[Hg]

> <MMDid>
1390

> <Molecular_Formula>
Hg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.965815

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  5
M  CHG  1   1  -1
M  END
> <Source_Id>
C01324
BR-

> <Synonyms>
Bromide
 Br-
Br-

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Bromide

> <Canonical_Smiles>
[Br-]

> <MMDid>
1391

> <Molecular_Formula>
Br

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
78.9177886

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.3241   -0.1862    0.0000 C   0  0
    0.3241    0.1862    0.0000 N   0  0
  1  2  3  0
M  END
> <Source_Id>
C01326
HCN
C01326
M_cyan_c
M_cyan_m

> <Synonyms>
Hydrogen cyanide
 HCN
hydrogen cyanide
Hydrogen cyanide
Hydrogen cyanide
Hydrogen cyanide

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hydrogen cyanide

> <Canonical_Smiles>
C#N

> <MMDid>
1392

> <Molecular_Formula>
CHN

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
27.010899

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 Cl  0  0
M  END
> <Source_Id>
C01327
HMDB02306
HCL
C01327
D02057

> <Synonyms>
Hydrochloric acid
 HCl
 Hydrogen chloride
 Hydrochloride
Hydrochloric acid
HCl
HCl
Hydrochloric acid (JP15/NF)

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Hydrochloric acid

> <Canonical_Smiles>
Cl

> <MMDid>
1393

> <Molecular_Formula>
ClH

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
35.97667771

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
M  CHG  1   1   1
M  END
> <Source_Id>
C01330
NA+

> <Synonyms>
Sodium
 Na+
Na+

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sodium

> <Canonical_Smiles>
[Na+]

> <MMDid>
1394

> <Molecular_Formula>
Na

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
22.990319

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   27.3317  -15.6719    0.0000 N   0  0
   26.0295  -15.2607    0.0000 C   0  0
   26.3913  -18.1641    0.0000 C   0  0  2  0  0  0
   28.1292  -14.5815    0.0000 C   0  0
   26.0295  -13.8900    0.0000 C   0  0
   24.8395  -15.9523    0.0000 N   0  0
   25.2884  -17.3790    0.0000 O   0  0
   25.9737  -19.4600    0.0000 C   0  0  1  0  0  0
   27.3378  -13.4663    0.0000 N   0  0
   24.8395  -13.2108    0.0000 C   0  0
   23.6681  -15.2607    0.0000 C   0  0
   24.1981  -18.1641    0.0000 C   0  0  1  0  0  0
   24.6094  -19.4600    0.0000 C   0  0  1  0  0  0
   26.7713  -20.4866    0.0000 O   0  0
   23.6681  -13.8900    0.0000 N   0  0
   24.8395  -12.0687    0.0000 O   0  0
   22.4906  -15.9335    0.0000 O   0  0
   22.9084  -17.7404    0.0000 C   0  0
   23.8055  -20.4866    0.0000 O   0  0
   21.8990  -18.6438    0.0000 O   0  0
   20.5406  -18.6438    0.0000 P   0  0
   19.1887  -18.6438    0.0000 O   0  0
   20.4770  -17.2156    0.0000 O   0  0
   20.5406  -19.9959    0.0000 O   0  0
   17.8303  -18.6438    0.0000 P   0  0
   16.4784  -18.6438    0.0000 O   0  0
   17.8303  -17.2156    0.0000 O   0  0
   17.8303  -19.9959    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C01337

> <Synonyms>
XDP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
XDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
1395

> <Molecular_Formula>
C10H14N4O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.00835

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -1.1310    0.3345    0.0000 C   0  0  1  0  0  0
   -1.9586    0.3345    0.0000 C   0  0  1  0  0  0
   -1.5448   -0.3759    0.0000 O   0  0
   -0.4207    0.7483    0.0000 C   0  0
   -2.6759    0.7483    0.0000 C   0  0
    0.3000    0.3345    0.0000 N   0  0
   -0.4207    1.5759    0.0000 O   0  0
   -3.3724    0.3621    0.0000 O   0  0
   -2.6897    1.6035    0.0000 O   0  0
    0.9276    0.8759    0.0000 C   0  0  2  0  0  0
    1.7000    0.5966    0.0000 C   0  0
    0.7759    1.6862    0.0000 C   0  0
    1.8586   -0.2069    0.0000 N   0  0
    2.3345    1.1345    0.0000 O   0  0
    1.4000    2.2241    0.0000 C   0  0
    1.1552   -0.6172    0.0000 C   0  0
    2.1828    1.9483    0.0000 C   0  0
    1.2517    3.0379    0.0000 C   0  0
    1.3138   -1.4448    0.0000 C   0  0
    0.6034   -1.8793    0.0000 C   0  0
    0.7690   -2.6862    0.0000 C   0  0
    0.0586   -3.1172    0.0000 N   0  0
   -0.5897   -2.5793    0.0000 C   0  0
   -1.3517   -2.8655    0.0000 N   0  0
   -0.4793   -1.7586    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  4  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
 10  6  1  1
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  2  3  1  0
M  END
> <Source_Id>
C01341

> <Synonyms>
E-64

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E-64

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCNC(=N)N

> <MMDid>
1396

> <Molecular_Formula>
C15H27N5O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.20122

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   27.2879  -15.8929    0.0000 N   0  0
   25.9715  -15.4709    0.0000 C   0  0
   26.2550  -17.9086    0.0000 C   0  0  2  0  0  0
   28.0942  -14.7907    0.0000 C   0  0
   25.9715  -14.0914    0.0000 C   0  0
   24.7684  -16.1764    0.0000 N   0  0
   25.1275  -17.0835    0.0000 O   0  0
   25.8392  -19.1873    0.0000 C   0  0
   27.2879  -13.6633    0.0000 N   0  0
   24.7684  -13.4050    0.0000 C   0  0
   23.5842  -15.4709    0.0000 C   0  0
   24.0126  -17.8772    0.0000 C   0  0  1  0  0  0
   24.4473  -19.1873    0.0000 C   0  0  1  0  0  0
   23.5842  -14.0914    0.0000 N   0  0
   24.7684  -12.2419    0.0000 O   0  0
   22.7213  -17.4740    0.0000 C   0  0
   23.6598  -20.3085    0.0000 O   0  0
   21.7009  -18.0787    0.0000 O   0  0
   20.3278  -18.0787    0.0000 P   0  0
   18.9547  -18.0787    0.0000 O   0  0
   20.3278  -16.6356    0.0000 O   0  0
   20.3214  -19.4455    0.0000 O   0  0
   17.5878  -18.0787    0.0000 P   0  0
   16.2148  -18.0787    0.0000 O   0  0
   17.5878  -16.6356    0.0000 O   0  0
   17.5878  -19.4455    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C01344

> <Synonyms>
dIDP
 2'-Deoxyinosine-5'-diphosphate
 2'-Deoxyinosine 5'-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dIDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
1397

> <Molecular_Formula>
C10H14N4O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.01852

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   28.6479  -15.9296    0.0000 N   0  0
   27.3339  -15.5128    0.0000 C   0  0
   27.6118  -17.9514    0.0000 C   0  0  2  0  0  0
   29.4566  -14.8241    0.0000 C   0  0
   27.3339  -14.1227    0.0000 C   0  0
   26.1273  -16.2139    0.0000 N   0  0
   26.4873  -17.1238    0.0000 O   0  0
   27.1949  -19.2338    0.0000 C   0  0
   28.6543  -13.6933    0.0000 N   0  0
   26.1273  -13.4342    0.0000 C   0  0
   24.9331  -15.5128    0.0000 C   0  0
   25.3691  -17.9261    0.0000 C   0  0  1  0  0  0
   25.8050  -19.2338    0.0000 C   0  0  1  0  0  0
   24.9331  -14.1227    0.0000 N   0  0
   26.1209  -12.2732    0.0000 O   0  0
   24.0740  -17.5217    0.0000 C   0  0
   25.0853  -20.1484    0.0000 O   0  0
   23.0506  -18.1282    0.0000 O   0  0
   21.6669  -18.1219    0.0000 P   0  0
   20.2959  -18.1219    0.0000 O   0  0
   21.6732  -16.6747    0.0000 O   0  0
   21.6605  -19.4929    0.0000 O   0  0
   18.9187  -18.1219    0.0000 P   0  0
   17.5477  -18.1219    0.0000 O   0  0
   18.9187  -16.6747    0.0000 O   0  0
   18.9187  -19.4929    0.0000 O   0  0
   16.1705  -18.1093    0.0000 P   0  0
   14.7995  -18.1093    0.0000 O   0  0
   16.1832  -16.6621    0.0000 O   0  0
   16.1641  -19.4803    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C01345

> <Synonyms>
dITP
 2'-Deoxyinosine-5'-triphosphate
 2'-Deoxyinosine 5'-triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dITP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
1398

> <Molecular_Formula>
C10H15N4O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.984852

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    2.1310    0.3586    0.0000 N   0  0
    1.3414    0.1000    0.0000 C   0  0  2  0  0  0
    2.7517   -0.1931    0.0000 C   0  0
    2.3034    1.1690    0.0000 C   0  0
    0.6966    0.5724    0.0000 O   0  0
    1.0966   -0.7103    0.0000 C   0  0
    3.5414    0.0690    0.0000 N   0  0
    2.5897   -1.0000    0.0000 O   0  0
    3.0862    1.4345    0.0000 C   0  0
    0.0207    0.0793    0.0000 C   0  0  1  0  0  0
    0.2690   -0.7103    0.0000 C   0  0  1  0  0  0
    3.7103    0.8793    0.0000 C   0  0
   -0.7690    0.3345    0.0000 C   0  0
   -0.2207   -1.3724    0.0000 O   0  0
    4.5000    1.1379    0.0000 O   0  0
   -1.3517   -0.2414    0.0000 O   0  0
   -2.1793   -0.2414    0.0000 P   0  0
   -3.0035   -0.2414    0.0000 O   0  0
   -2.1828   -1.0655    0.0000 O   0  0
   -2.1828    0.5828    0.0000 O   0  0
   -3.8276   -0.2379    0.0000 P   0  0
   -3.8310   -1.0621    0.0000 O   0  0
   -4.6517   -0.2379    0.0000 O   0  0
   -3.8310    0.5897    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  1
 11 14  1  6
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C01346
HMDB01000

> <Synonyms>
dUDP
 2'-Deoxyuridine 5'-diphosphate
dUDP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dUDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
1399

> <Molecular_Formula>
C9H14N2O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.007287

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   25.7439  -15.2532    0.0000 C   0  0
   27.0384  -15.6640    0.0000 N   0  0
   25.7439  -13.8839    0.0000 C   0  0
   24.5549  -15.9442    0.0000 N   0  0
   26.3787  -18.1537    0.0000 C   0  0  2  0  0  0
   27.8352  -14.5749    0.0000 C   0  0
   27.0446  -13.4606    0.0000 N   0  0
   24.5549  -13.2054    0.0000 C   0  0
   23.3786  -15.2532    0.0000 C   0  0
   25.2769  -17.3633    0.0000 O   0  0
   25.9616  -19.4485    0.0000 C   0  0
   23.3786  -13.8839    0.0000 N   0  0
   24.5488  -11.9885    0.0000 O   0  0
   22.2083  -15.9254    0.0000 O   0  0
   24.1878  -18.1537    0.0000 C   0  0  1  0  0  0
   24.5986  -19.4485    0.0000 C   0  0  1  0  0  0
   22.9055  -17.7304    0.0000 C   0  0
   23.8018  -20.5376    0.0000 O   0  0
   21.8910  -18.6329    0.0000 O   0  0
   20.5403  -18.6268    0.0000 P   0  0
   19.1835  -18.6268    0.0000 O   0  0
   20.5403  -17.2061    0.0000 O   0  0
   20.5340  -19.9837    0.0000 O   0  0
   17.8328  -18.6268    0.0000 P   0  0
   16.4759  -18.6268    0.0000 O   0  0
   17.8328  -17.2061    0.0000 O   0  0
   17.8328  -19.9837    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C01347

> <Synonyms>
dXDP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dXDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
1400

> <Molecular_Formula>
C10H14N4O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.013435

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   27.1025  -15.2381    0.0000 C   0  0
   28.4020  -15.6505    0.0000 N   0  0
   27.1025  -13.8636    0.0000 C   0  0
   25.9092  -15.9317    0.0000 N   0  0
   27.7397  -18.1496    0.0000 C   0  0  2  0  0  0
   29.2081  -14.5572    0.0000 C   0  0
   28.4083  -13.4387    0.0000 N   0  0
   25.9092  -13.1825    0.0000 C   0  0
   24.7345  -15.2381    0.0000 C   0  0
   26.6339  -17.3562    0.0000 O   0  0
   27.3212  -19.4493    0.0000 C   0  0
   24.7345  -13.8636    0.0000 N   0  0
   25.9028  -12.0305    0.0000 O   0  0
   23.5537  -15.9128    0.0000 O   0  0
   25.5405  -18.1496    0.0000 C   0  0  1  0  0  0
   25.9528  -19.4493    0.0000 C   0  0  1  0  0  0
   24.2535  -17.7247    0.0000 C   0  0
   25.0831  -20.3326    0.0000 O   0  0
   23.2413  -18.6307    0.0000 O   0  0
   21.8791  -18.6245    0.0000 P   0  0
   20.5171  -18.6245    0.0000 O   0  0
   21.8791  -17.1987    0.0000 O   0  0
   21.9430  -19.9865    0.0000 O   0  0
   19.1613  -18.6245    0.0000 P   0  0
   17.7993  -18.6245    0.0000 O   0  0
   19.1613  -17.1987    0.0000 O   0  0
   19.1613  -19.9865    0.0000 O   0  0
   16.4373  -18.6245    0.0000 P   0  0
   15.0753  -18.6245    0.0000 O   0  0
   16.4373  -17.1987    0.0000 O   0  0
   16.4248  -19.9865    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C01348

> <Synonyms>
dXTP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dXTP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
1401

> <Molecular_Formula>
C10H15N4O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.979767

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   27.4400  -17.9200    0.0000 C   0  0
   27.4400  -19.3200    0.0000 C   0  0
   26.2500  -17.2200    0.0000 C   0  0
   28.6300  -17.2200    0.0000 C   0  0
   26.2500  -20.0200    0.0000 C   0  0
   28.6300  -20.0200    0.0000 C   0  0
   24.9900  -17.9200    0.0000 C   0  0
   26.2500  -15.8200    0.0000 O   0  0
   29.8900  -17.9200    0.0000 C   0  0
   24.9900  -19.3200    0.0000 C   0  0
   26.2500  -21.4200    0.0000 O   0  0
   23.8000  -17.2200    0.0000 C   0  0
   31.0800  -17.2200    0.0000 C   0  0
   23.8000  -20.0200    0.0000 C   0  0
   32.2700  -17.9200    0.0000 C   0  0
   33.6700  -17.9200    0.0000 C   0  0
   35.0700  -17.9200    0.0000 C   0  0
   36.4700  -17.9200    0.0000 C   0  0
   37.7300  -17.2200    0.0000 C   0  0
   38.9200  -17.9200    0.0000 C   0  0
   40.3200  -17.9200    0.0000 C   0  0
   41.7200  -17.9200    0.0000 C   0  0
   43.1200  -17.9200    0.0000 C   0  0
   44.3100  -17.2200    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
  7 10  2  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C01349
D03882

> <Synonyms>
AA861
 Docebenone
Docebenone (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
AA861

> <Canonical_Smiles>
CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO

> <MMDid>
1402

> <Molecular_Formula>
C21H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.188195

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   -2.4966    1.9621    0.0000 N   0  0
   -3.1586    2.3414    0.0000 C   0  0
   -1.8517    2.3138    0.0000 C   0  0
   -2.1862    1.2621    0.0000 C   0  0
   -3.1586    3.1000    0.0000 C   0  0
   -3.8172    1.9586    0.0000 N   0  0
   -1.8379    3.1034    0.0000 C   0  0
   -1.1621    1.9586    0.0000 C   0  0
   -2.3828    0.5414    0.0000 C   0  0
   -2.5035    3.4862    0.0000 N   0  0
   -3.8172    3.4759    0.0000 C   0  0
   -4.4655    2.3414    0.0000 C   0  0
   -1.1793    3.5000    0.0000 C   0  0
   -0.4966    2.3448    0.0000 C   0  0
   -2.3828   -0.2069    0.0000 C   0  0
   -1.6345    0.5414    0.0000 O   0  0
   -4.4655    3.1000    0.0000 N   0  0
   -3.8207    4.2241    0.0000 O   0  0
   -5.1172    1.9690    0.0000 O   0  0
   -0.5069    3.1207    0.0000 C   0  0
    0.1586    1.9759    0.0000 C   0  0
   -2.3828   -0.9586    0.0000 C   0  0
   -1.6345   -0.2069    0.0000 O   0  0
    0.1379    3.5000    0.0000 C   0  0
   -2.3828   -1.7069    0.0000 C   0  0
   -1.6345   -0.9586    0.0000 O   0  0
   -1.7345   -2.0828    0.0000 O   0  0
   -0.9862   -2.0828    0.0000 P   0  0
   -0.2379   -2.0828    0.0000 O   0  0
   -0.9931   -2.8345    0.0000 O   0  0
   -0.9931   -1.3345    0.0000 O   0  0
    0.5138   -2.0828    0.0000 P   0  0
    1.2621   -2.0828    0.0000 O   0  0
    0.5069   -2.8345    0.0000 O   0  0
    0.5172   -1.3345    0.0000 O   0  0
    2.0138   -2.0862    0.0000 C   0  0
    2.7345   -2.7138    0.0000 C   0  0  1  0  0  0
    3.3345   -2.2724    0.0000 O   0  0
    2.9724   -3.4241    0.0000 C   0  0  2  0  0  0
    3.9517   -2.7241    0.0000 C   0  0  2  0  0  0
    3.7241   -3.4241    0.0000 C   0  0  2  0  0  0
    2.5379   -4.0379    0.0000 O   0  0
    4.6069   -1.2207    0.0000 N   0  0
    4.1690   -4.0310    0.0000 O   0  0
    3.8862   -0.9931    0.0000 C   0  0
    5.0483   -0.6172    0.0000 C   0  0
    3.8862   -0.2345    0.0000 C   0  0
    3.2276   -1.3759    0.0000 N   0  0
    4.6069    0.0000    0.0000 N   0  0
    3.2276    0.1414    0.0000 C   0  0
    2.5793   -0.9931    0.0000 C   0  0
    2.5793   -0.2345    0.0000 N   0  0
    3.2276    0.8931    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  2  0
 13 20  2  0
 14 21  1  0
 15 22  1  0
 15 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 37 36  1  1
 37 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  6
 40 43  1  1
 41 44  1  6
 43 45  1  0
 43 46  1  0
 45 47  2  0
 45 48  1  0
 46 49  2  0
 47 50  1  0
 48 51  2  0
 50 52  2  0
 50 53  1  0
  7 10  1  0
 12 17  1  0
 14 20  1  0
 40 41  1  0
 47 49  1  0
 51 52  1  0
M  END
> <Source_Id>
C01352

> <Synonyms>
FADH2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FADH2

> <Canonical_Smiles>
Cc1cc2NC3=C(NC(=O)NC3=O)N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
1403

> <Molecular_Formula>
C27H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.17279

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1200  -16.5200    0.0000 C   0  0
   20.9101  -17.2215    0.0000 O   0  0
   23.3299  -17.2215    0.0000 O   0  0
   22.1200  -15.1171    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C01353
HMDB03538
H2CO3

> <Synonyms>
Carbonic acid
 Dihydrogen carbonate
 H2CO3
Carbonic acid
H2CO3

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Carbonic acid

> <Canonical_Smiles>
OC(=O)O

> <MMDid>
1404

> <Molecular_Formula>
CH2O3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.000395

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
   20.0900  -16.9400    0.0000 N   0  3
   24.0100  -16.9400    0.0000 O   0  5
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C01358

> <Synonyms>
NH4OH
 Ammonium hydroxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NH4OH

> <Canonical_Smiles>
[NH4+].[OH-]

> <MMDid>
1405

> <Molecular_Formula>
H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
35.037114

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    5.7981  -12.2270    0.0000 C   0  0
    6.5118  -12.6219    0.0000 N   0  0
    7.1984  -11.3843    0.0000 C   0  0
    6.4805  -10.9895    0.0000 C   0  0
    5.7834  -11.4090    0.0000 C   0  0
    7.8794  -10.9945    0.0000 C   0  0
    7.8841  -10.1909    0.0000 C   0  0
    8.5740  -11.3875    0.0000 C   0  0
    7.1978   -9.7891    0.0000 C   0  0
    8.5790   -9.7938    0.0000 N   0  0
    9.2689  -10.9947    0.0000 C   0  0
    8.5651  -12.1816    0.0000 C   0  0
    6.5033  -10.1909    0.0000 C   0  0
    7.1978   -8.9966    0.0000 O   0  0
    9.2735  -10.1960    0.0000 C   0  0
    7.8791  -12.5785    0.0000 O   0  0
    9.2552  -12.5835    0.0000 O   0  0
    5.8131   -9.7938    0.0000 O   0  0
    9.9551   -9.8032    0.0000 C   0  0
   10.6452  -10.2051    0.0000 O   0  0
    9.9640   -9.0159    0.0000 O   0  0
    5.0996  -12.6483    0.0000 C   0  0
    4.3860  -12.2531    0.0000 O   0  0
    5.1146  -13.4649    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  6  3  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  4 13  1  0
  9 14  1  0
 10 15  2  0
 12 16  1  0
 12 17  2  0
 13 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
  9 13  2  0
 11 15  1  0
  5  1  2  0
  1 22  1  0
  2  3  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C01359
CPD-104

> <Synonyms>
PQQH2
 Reduced pyrroloquinoline-quinone
reduced pyrroloquinoline-quinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
PQQH2

> <Canonical_Smiles>
OC(=O)c1cc(C(=O)O)c2c(n1)c(O)c(O)c3cc([nH]c23)C(=O)O

> <MMDid>
1406

> <Molecular_Formula>
C14H8N2O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.028068

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    1.3000    0.9034    0.0000 N   0  0
    0.8207   -0.3517    0.0000 C   0  0  1  0  0  0
    0.5862    1.1379    0.0000 C   0  0
    1.7345    1.5138    0.0000 C   0  0
    0.5966   -1.0552    0.0000 C   0  0  1  0  0  0
    0.2034    0.0966    0.0000 O   0  0
    0.5897    1.8897    0.0000 C   0  0
   -0.0724    0.7621    0.0000 N   0  0
    1.3000    2.1103    0.0000 N   0  0
   -0.1655   -1.0552    0.0000 C   0  0  1  0  0  0
    1.0379   -1.6586    0.0000 O   0  0
   -0.4034   -0.3414    0.0000 C   0  0  1  0  0  0
   -0.0621    2.2724    0.0000 C   0  0
   -0.7069    1.1724    0.0000 C   0  0
   -0.5966   -1.6655    0.0000 O   0  0
   -1.1172   -0.1207    0.0000 C   0  0
   -0.7207    1.8966    0.0000 N   0  0
   -0.0586    3.0241    0.0000 N   0  0
   -0.5966   -2.4138    0.0000 P   0  0
   -1.8690   -0.1207    0.0000 O   0  0
   -1.3483   -2.4138    0.0000 O   0  0
    0.1517   -2.4138    0.0000 O   0  0
   -0.5966   -3.1655    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01367
HMDB03540

> <Synonyms>
3'-AMP
 3'-Adenylic acid
 3'-Adenosine monophosphate
 Adenosine-3'-monophosphate
 Adenosine 3'-phosphate
 AMP 3'-phosphate
3'-AMP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3'-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
1407

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.4862   -0.2931    0.0000 C   0  0  1  0  0  0
    1.1517    1.1897    0.0000 N   0  0
    0.2655   -0.9966    0.0000 C   0  0  1  0  0  0
   -0.1276    0.1586    0.0000 O   0  0
    0.5069    1.5793    0.0000 C   0  0
    1.8138    1.5793    0.0000 C   0  0
   -0.4862   -0.9966    0.0000 C   0  0  1  0  0  0
    0.7069   -1.6000    0.0000 O   0  0
   -0.7276   -0.2793    0.0000 C   0  0  1  0  0  0
    0.5069    2.3379    0.0000 N   0  0
   -0.1448    1.2069    0.0000 O   0  0
    1.8138    2.3379    0.0000 C   0  0
   -0.9241   -1.6069    0.0000 O   0  0
   -1.4414   -0.0552    0.0000 C   0  0
    1.1552    2.7103    0.0000 C   0  0
   -0.9276   -2.3552    0.0000 P   0  0
   -1.9966   -0.5621    0.0000 O   0  0
    1.1517    3.4621    0.0000 O   0  0
   -1.6793   -2.3517    0.0000 O   0  0
   -0.1793   -2.3552    0.0000 O   0  0
   -0.9276   -3.1069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  6
  9 14  1  1
 10 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 16 21  2  0
  7  9  1  0
 12 15  1  0
M  END
> <Source_Id>
C01368

> <Synonyms>
3'-UMP
 Uridine 3'-monophosphate
 Uridine 3'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-UMP

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
1408

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
   22.0569  -21.0875    0.0000 C   0  0  2  0  0  0
   20.9212  -21.7475    0.0000 C   0  0  2  0  0  0
   22.0569  -19.7794    0.0000 O   0  0
   23.1746  -21.7296    0.0000 C   0  0  1  0  0  0
   19.5935  -21.0875    0.0000 C   0  0
   20.9153  -23.0437    0.0000 O   0  0
   20.9212  -19.1373    0.0000 C   0  0  2  0  0  0
   28.2049  -19.4406    0.0000 C   0  0  2  0  0  0
   23.1153  -23.0199    0.0000 O   0  0
   19.5935  -19.7794    0.0000 C   0  0  2  0  0  0
   19.7974  -23.6858    0.0000 C   0  0
   20.9212  -17.8470    0.0000 C   0  0
   28.1989  -18.1503    0.0000 C   0  0
   29.3228  -20.0886    0.0000 C   0  0
   24.2033  -23.7156    0.0000 C   0  0
   18.4697  -19.1373    0.0000 C   0  0
   19.8035  -17.1930    0.0000 C   0  0
   22.0450  -17.1989    0.0000 O   0  0
   29.3167  -17.5022    0.0000 C   0  0
   19.8093  -15.9027    0.0000 N   0  0
   18.6797  -17.8412    0.0000 O   0  0
   29.3167  -16.2060    0.0000 C   0  0
   30.4404  -18.1443    0.0000 C   0  0
   20.9391  -15.2428    0.0000 C   0  0  2  0  0  0
   18.6856  -15.2428    0.0000 C   0  0
   30.4346  -15.5578    0.0000 C   0  0  2  0  0  0
   24.8396  -16.2179    0.0000 C   0  0
   20.9391  -13.9346    0.0000 C   0  0
   18.6856  -13.9346    0.0000 C   0  0
   30.4346  -14.2676    0.0000 C   0  0
   31.5583  -16.2000    0.0000 C   0  0
   25.9573  -15.5697    0.0000 O   0  0
   24.8396  -17.5082    0.0000 O   0  0
   19.8093  -13.2866    0.0000 C   0  0
   29.3109  -13.6196    0.0000 C   0  0
   31.5524  -13.6135    0.0000 O   0  0
   32.6762  -15.5520    0.0000 C   0  0
   25.9514  -14.2736    0.0000 C   0  0  2  0  0  0
   28.1930  -14.2676    0.0000 C   0  0  1  0  0  0
   24.8336  -13.6315    0.0000 C   0  0
   27.0693  -13.6254    0.0000 C   0  0  1  0  0  0
   28.1930  -15.5639    0.0000 O   0  0
   24.8277  -12.3353    0.0000 C   0  0
   23.2957  -14.2795    0.0000 C   0  0
   27.0693  -12.3293    0.0000 C   0  0
   23.7098  -11.6930    0.0000 C   0  0  1  0  0  0
   22.5742  -12.3531    0.0000 C   0  0
   23.7098  -10.3850    0.0000 C   0  0
   21.4564  -11.6930    0.0000 C   0  0  2  0  0  0
   22.5742   -9.7370    0.0000 C   0  0
   21.4564  -10.3850    0.0000 C   0  0  1  0  0  0
   20.3327  -12.3353    0.0000 O   0  0
   20.3327   -9.7370    0.0000 O   0  0
   19.2148  -11.6811    0.0000 C   0  0
   20.9129  -20.4333    0.0000 O   0  0
   26.4091  -21.7193    0.0000 C   0  0
   33.7963  -16.1962    0.0000 C   0  0
  2  6  1  1
  3  7  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
  9 15  1  0
 10 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 17 20  1  0
 17 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 22 26  1  0
 24 27  1  0
 24 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  6
 27 32  1  0
 27 33  2  0
 28 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 38 32  1  6
 35 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  1  6
 40 43  2  0
 40 44  1  0
 41 45  1  6
 46 43  1  1
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 49 52  1  1
 51 53  1  6
 52 54  1  0
  7 10  1  0
 29 34  1  0
 39 41  1  0
 50 51  1  0
  7 55  1  1
  1  2  1  0
  1  3  1  6
  1  4  1  0
  4 56  1  0
  8 56  1  0
  2  5  1  0
 37 57  2  0
M  END
> <Source_Id>
C01375
LMPK04000003

> <Synonyms>
Tacrolimus
 FK506
 FK 506
LMPK04000003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tacrolimus

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC

> <MMDid>
1409

> <Molecular_Formula>
C44H69NO12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.481979

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    8.4700  -21.9100    0.0000 C   0  0
    8.4700  -23.3100    0.0000 C   0  0
    9.6824  -24.0100    0.0000 C   0  0
   10.8949  -23.3100    0.0000 C   0  0
   10.8949  -21.9100    0.0000 C   0  0
    9.6824  -21.2100    0.0000 C   0  0
   12.1073  -24.0100    0.0000 C   0  0
   13.3197  -23.3100    0.0000 C   0  0  1  0  0  0
   13.3197  -21.9100    0.0000 C   0  0  2  0  0  0
   12.1073  -21.2100    0.0000 O   0  0
   14.5173  -21.2185    0.0000 C   0  0
   15.7056  -21.9045    0.0000 C   0  0
   16.9180  -21.2045    0.0000 C   0  0
   16.9180  -19.8045    0.0000 C   0  0
   15.7297  -19.1185    0.0000 C   0  0
   14.5173  -19.8185    0.0000 C   0  0
   18.1444  -19.0963    0.0000 O   0  0
   18.1492  -21.9155    0.0000 O   0  0
   12.1073  -25.4100    0.0000 O   0  0
    7.2576  -21.2100    0.0000 O   0  0
   14.5173  -24.0015    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 13 18  1  0
  7 19  2  0
  1 20  1  0
  8 21  1  1
M  END
> <Source_Id>
C01378

> <Synonyms>
Fustin
 2,3-Dihydrofisetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fustin

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c3ccc(O)c(O)c3

> <MMDid>
1410

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.4138    0.3586    0.0000 C   0  0
    0.4138    0.3586    0.0000 C   0  0
   -0.8241   -0.3586    0.0000 O   0  0
    0.8241   -0.3586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C01380
C15588
GLYCOL
D03370
D06418
D06419
D06420
D06421
D06422
D06423
D06424
DB01867

> <Synonyms>
Ethylene glycol
 1,2-Ethanediol
 Ethane-1,2-diol
Glycol
ethylene glycol
Polyethylene glycol (NF)
 PEG
 Lutrol E (TN)
Macrogol (JP15)
 PEG
 Solbanon (TN)
Macrogol 400 (JP15)
 Macrogol 400 (TN)
Macrogol 1500 (JP15)
 Macrogol 1500 (TN)
Macrogol 4000 (JP15)
 Macrogol 4000 (TN)
Macrogol 6000 (JP15)
 Macrogol 6000 (TN)
Macrogol 20000 (JP15)
Polyethylene oxide (NF)
 PEG
 Sentry polyox WSR (TN)
Ethylene Glycol

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
Ethylene glycol

> <Canonical_Smiles>
OCCO

> <MMDid>
1411

> <Molecular_Formula>
C2H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.03678

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   26.7400  -17.2900    0.0000 I   0  0
   28.1400  -17.2900    0.0000 I   0  0
  1  2  1  0
M  END
> <Source_Id>
C01382
HMDB00675
IODINE-MOLECULE
C01382
D00108
DB05382

> <Synonyms>
Iodine
 I2
Iodine
I2
Iodine
Iodine (JP15/USP)
 Cadex (TN)
molecular iodine

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Iodine

> <Canonical_Smiles>
II

> <MMDid>
1412

> <Molecular_Formula>
I2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.808936

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   21.9473  -16.8813    0.0000 C   0  0
   21.9539  -15.4781    0.0000 C   0  0
   21.9473  -18.2845    0.0000 C   0  0
   23.2169  -16.8813    0.0000 O   0  0
   21.9851  -14.0491    0.0000 C   0  0
   23.2547  -15.4522    0.0000 O   0  0
   21.9473  -19.6941    0.0000 C   0  0
   23.2224  -18.2845    0.0000 O   0  0
   21.9851  -12.6459    0.0000 C   0  0
   23.3247  -14.0491    0.0000 O   0  0
   23.1694  -20.3990    0.0000 O   0  0
   20.7694  -11.9410    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C01383

> <Synonyms>
Ketose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ketose

> <Canonical_Smiles>
OCC(O)C(O)C(=O)C(O)CO

> <MMDid>
1413

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.6141  -16.1638    0.0000 C   0  0
   22.9328  -14.9884    0.0000 C   0  0
   23.0090  -17.4154    0.0000 O   0  0
   24.9772  -16.1575    0.0000 O   0  0
   21.3010  -14.9946    0.0000 C   0  0
   20.6259  -16.1762    0.0000 C   0  0
   19.2628  -16.1762    0.0000 O   0  0
   21.3136  -17.4216    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C01384
HMDB00176

> <Synonyms>
Maleic acid
 Maleate
 cis-Butenedioic acid
Maleic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Maleic acid

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O

> <MMDid>
1414

> <Molecular_Formula>
C4H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.01096

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    3.8750  -11.2125    0.0000 C   0  0
    3.8750  -12.0375    0.0000 C   0  0
    4.5912  -12.4500    0.0000 C   0  0
    4.5912  -10.8000    0.0000 C   0  0
    5.3032  -11.2125    0.0000 C   0  0
    5.2997  -12.0375    0.0000 C   0  0
    6.0124  -12.4530    0.0000 C   0  0
    6.7286  -12.0436    0.0000 C   0  0
    6.7321  -11.2186    0.0000 C   0  0
    6.0194  -10.8031    0.0000 O   0  0
    7.4483  -10.8092    0.0000 O   0  0
    6.0089  -13.2780    0.0000 C   0  0
    3.1607  -10.7996    0.0000 N   0  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
  1  2  1  0
  7 12  1  0
  2  3  2  0
  1 13  1  0
M  END
> <Source_Id>
C01386

> <Synonyms>
NH2Mec
 7-Amino-4-methylcoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NH2Mec

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(N)ccc12

> <MMDid>
1415

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.3586    0.2069    0.0000 C   0  0
    0.3586   -0.2069    0.0000 C   0  0
   -1.0724   -0.2069    0.0000 C   0  0
    1.0724    0.2069    0.0000 C   0  0
   -1.7862    0.2069    0.0000 C   0  0
    1.7862   -0.2069    0.0000 C   0  0
   -2.5000   -0.2069    0.0000 C   0  0
    2.5000    0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C01387
HMDB01485
CPD-148
LMFA11000002
DB02440

> <Synonyms>
Octane
 n-Octane
Octane
octane
LMFA11000002
N-Octane

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Octane

> <Canonical_Smiles>
CCCCCCCC

> <MMDid>
1416

> <Molecular_Formula>
C8H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.14085

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
    0.8483    0.0207    0.0000 C   0  0  2  0  0  0
    0.1379   -0.3966    0.0000 C   0  0
    1.5655   -0.3966    0.0000 C   0  0
    0.8483    0.8483    0.0000 C   0  0
   -0.5759    0.0207    0.0000 C   0  0
    2.2828    0.0207    0.0000 C   0  0
   -1.2966   -0.3966    0.0000 C   0  0
    2.9931   -0.3966    0.0000 C   0  0
   -2.0069    0.0207    0.0000 C   0  0  1  0  0  0
    3.7103    0.0207    0.0000 C   0  0
   -2.7241   -0.3966    0.0000 C   0  0
   -2.0069    0.8483    0.0000 C   0  0
    4.4207   -0.3966    0.0000 C   0  0
    3.7103    0.8483    0.0000 C   0  0
   -3.4345    0.0207    0.0000 C   0  0
    5.1379    0.0207    0.0000 C   0  0
   -4.1517   -0.3966    0.0000 C   0  0
    5.8517   -0.3966    0.0000 O   0  0
   -4.8655    0.0207    0.0000 C   0  0
   -5.5793   -0.3966    0.0000 C   0  0
   -4.8655    0.8483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  1
 10 13  2  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C01389
HMDB02019
LMPR0104010002

> <Synonyms>
Phytol
Phytol
LMPR0104010002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phytol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\CO)\C

> <MMDid>
1417

> <Molecular_Formula>
C20H40O

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.307915

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0
    0.5966    0.0690    0.0000 C   0  0
   -0.8345    0.0690    0.0000 C   0  0
    1.3103   -0.3448    0.0000 C   0  0
    0.5966    0.8931    0.0000 C   0  0
   -1.5483   -0.3448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
M  END
> <Source_Id>
C01390
PRENOL

> <Synonyms>
Prenol
 3-Methyl-2-buten-1-ol
prenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Prenol

> <Canonical_Smiles>
CC(=CCO)C

> <MMDid>
1418

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   24.8860  -19.3937    0.0000 C   0  0  2  0  0  0
   26.1010  -18.6866    0.0000 C   0  0  2  0  0  0
   23.6708  -18.6866    0.0000 C   0  0  1  0  0  0
   24.8860  -20.7888    0.0000 O   0  0
   26.1010  -17.2915    0.0000 C   0  0  2  0  0  0
   27.3160  -19.3937    0.0000 O   0  0
   23.6708  -17.2915    0.0000 C   0  0
   22.4752  -19.3937    0.0000 O   0  0
   24.8860  -16.5907    0.0000 O   0  0
   27.3160  -16.5907    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7  9  1  0
M  END
> <Source_Id>
C01394
C02205

> <Synonyms>
Xylose
alpha-D-Xylose

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Xylose

> <Canonical_Smiles>
O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1419

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   -1.7103    1.6621    0.0000 C   0  0
   -0.9897    1.2552    0.0000 C   0  0
   -2.4276    1.2448    0.0000 C   0  0
   -0.2759    1.6690    0.0000 C   0  0
   -2.4276    0.4103    0.0000 C   0  0
    0.4414    1.2586    0.0000 C   0  0
   -3.1276   -0.0069    0.0000 C   0  0
    1.1517    1.6690    0.0000 C   0  0
   -3.1276   -0.8310    0.0000 C   0  0
    1.8621    1.2897    0.0000 C   0  0
    1.1414    2.4621    0.0000 O   0  0
   -2.3931   -1.2414    0.0000 C   0  0
    1.4414    0.4897    0.0000 F   0  0
    2.5621    1.7069    0.0000 F   0  0
    2.3897    0.5034    0.0000 F   0  0
   -1.7000   -0.8172    0.0000 C   0  0
   -0.9793   -1.2172    0.0000 C   0  0
   -0.9793   -2.0310    0.0000 C   0  0
   -0.2828   -2.4379    0.0000 C   0  0
    0.4241   -2.0103    0.0000 C   0  0
    0.4241   -1.2034    0.0000 C   0  0
    1.0862   -0.7862    0.0000 C   0  0
    1.8000   -1.1724    0.0000 C   0  0
    2.4897   -0.7379    0.0000 C   0  0
    3.2069   -1.1241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C01397

> <Synonyms>
AACOCF3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AACOCF3

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F

> <MMDid>
1420

> <Molecular_Formula>
C21H31F3O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.2326996

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.7503  -15.7507    0.0000 O   0  0
   23.9627  -15.0506    0.0000 C   0  0
   25.1753  -15.7507    0.0000 C   0  0
   26.3878  -15.0506    0.0000 C   0  0
   23.9627  -13.6508    0.0000 O   0  0
   25.1753  -17.1506    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C01401
D-ALANINE
L-ALPHA-ALANINE
DB01786

> <Synonyms>
Alanine
 2-Aminopropionic acid
 2-Aminopropanoic acid
D-alanine
L-alanine
D-Alanine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Alanine

> <Canonical_Smiles>
CC(N)C(=O)O

> <MMDid>
1421

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   22.1065  -15.8363    0.0000 C   0  0
   20.9047  -16.5268    0.0000 C   0  0
   23.3278  -16.5268    0.0000 C   0  0
   22.1002  -14.5824    0.0000 O   0  0
   20.9047  -17.9333    0.0000 C   0  0
   23.3278  -17.9333    0.0000 C   0  0
   23.3022  -13.8856    0.0000 C   0  0
   22.1065  -18.6493    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C01403

> <Synonyms>
Anisole
 Methoxybenzene
 Methyl phenyl ether
 Phenol methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anisole

> <Canonical_Smiles>
COc1ccccc1

> <MMDid>
1422

> <Molecular_Formula>
C7H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.057515

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   23.8072  -16.7013    0.0000 C   0  0  2  0  0  0
   25.1197  -16.2294    0.0000 C   0  0
   22.6369  -15.9125    0.0000 C   0  0
   23.8007  -18.2324    0.0000 N   0  0
   26.2705  -17.0438    0.0000 O   0  0
   25.1197  -15.0493    0.0000 O   0  0
   21.3181  -16.3844    0.0000 C   0  0
   26.2822  -18.3887    0.0000 C   0  0
   20.4324  -15.3049    0.0000 C   0  0
   27.3619  -19.2551    0.0000 C   0  0
   19.0617  -15.5375    0.0000 N   0  0
   18.3764  -14.3027    0.0000 C   0  0
   17.0122  -14.2639    0.0000 N   0  0
   19.0434  -13.1379    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C01404

> <Synonyms>
Arg-OEt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arg-OEt

> <Canonical_Smiles>
CCOC(=O)[C@@H](N)CCCNC(=N)N

> <MMDid>
1423

> <Molecular_Formula>
C8H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.142976

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   20.2981  -15.8105    0.0000 C   0  0
   21.5226  -16.5029    0.0000 C   0  0
   19.0928  -16.5029    0.0000 C   0  0
   20.2981  -14.6927    0.0000 C   0  0
   21.5226  -17.9133    0.0000 C   0  0
   22.7278  -15.8040    0.0000 O   0  0
   19.0928  -17.9133    0.0000 C   0  0
   21.5033  -13.9940    0.0000 O   0  0
   19.0863  -14.0004    0.0000 O   0  0
   20.2981  -18.6250    0.0000 C   0  0
   23.9396  -16.4964    0.0000 C   0  0
   25.1450  -15.7977    0.0000 C   0  0
   23.9396  -17.9642    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  7 10  2  0
M  END
> <Source_Id>
C01405
HMDB01879
D00109
DB00945

> <Synonyms>
Aspirin
 Acetylsalicylic acid
 2-Acetoxybenzenecarboxylic acid
 Acetylsalicylate
Aspirin
Aspirin (JP15/USP)
 Acetylsalicylic acid
 Easprin (TN)
Aspirin

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Aspirin

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)O

> <MMDid>
1424

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   20.9141  -15.4681    0.0000 C   0  0
   20.9141  -16.8719    0.0000 C   0  0
   22.1137  -14.7726    0.0000 C   0  0
   22.1137  -17.5802    0.0000 C   0  0
   23.3324  -15.4681    0.0000 C   0  0
   23.3324  -16.8719    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
M  END
> <Source_Id>
C01407
HMDB01505
BENZENE

> <Synonyms>
Benzene
Benzene
benzene

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzene

> <Canonical_Smiles>
c1ccccc1

> <MMDid>
1425

> <Molecular_Formula>
C6H6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
78.04695

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   29.1900  -17.8489    0.0000 C   0  0
   27.9786  -18.5511    0.0000 C   0  0
   30.3957  -18.5511    0.0000 C   0  0
   29.1843  -16.4502    0.0000 C   0  0
   26.7672  -17.8489    0.0000 C   0  0
   27.9786  -19.9498    0.0000 O   0  0
   31.6072  -17.8489    0.0000 C   0  0
   30.3957  -15.7479    0.0000 C   0  0
   25.5557  -18.5511    0.0000 C   0  0
   26.7672  -16.4502    0.0000 O   0  0
   31.6072  -16.4502    0.0000 C   0  0
   24.3385  -17.8489    0.0000 C   0  0
   25.5557  -19.9498    0.0000 C   0  0
   23.1271  -18.5511    0.0000 C   0  0
   24.3385  -20.6521    0.0000 C   0  0
   23.1271  -19.9498    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  9 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C01408
CPD-647
D03091

> <Synonyms>
Benzoin
 2-Hydroxy-1,2-diphenylethanone
 Benzoin tincture
benzoin
Benzoin (JP15/USP)
 Benzoin tincture
 Anxixang (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Benzoin

> <Canonical_Smiles>
OC(C(=O)c1ccccc1)c2ccccc2

> <MMDid>
1426

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   21.4653  -15.3947    0.0000 C   0  0  1  0  0  0
   21.4653  -16.9068    0.0000 N   0  0
   20.2233  -14.7641    0.0000 C   0  0
   22.7009  -14.7704    0.0000 C   0  0
   22.6816  -17.6018    0.0000 C   0  0
   19.0844  -15.5169    0.0000 C   0  0
   23.8913  -15.5106    0.0000 O   0  0
   22.7009  -13.5462    0.0000 O   0  0
   23.8913  -16.9005    0.0000 O   0  0
   22.6816  -19.0683    0.0000 O   0  0
   19.1286  -16.9311    0.0000 N   0  0
   17.8101  -14.9055    0.0000 O   0  0
   25.1077  -17.5955    0.0000 C   0  0
   26.3174  -16.8940    0.0000 C   0  0
   25.1077  -19.0683    0.0000 C   0  0
   26.4527  -18.2455    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C01410

> <Synonyms>
Boc-Asn
 N-alpha-Boc-L-asparagine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Boc-Asn

> <Canonical_Smiles>
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O

> <MMDid>
1427

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   11.0629  -10.6189    0.0000 C   0  0
   11.4714  -10.0107    0.0000 C   0  0
   10.3046  -11.0232    0.0000 C   0  0
   11.9529  -10.7732    0.0000 C   0  0
   10.8363  -10.0609    0.0000 C   0  0
   11.4714  -11.3008    0.0000 C   0  0
   11.2172   -9.4754    0.0000 C   0  0
   11.9026   -9.7296    0.0000 C   0  0
   10.7089  -11.8594    0.0000 C   0  0
    9.8279  -11.5316    0.0000 O   0  0
   12.3841  -11.5549    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  6  9  1  0
  6 11  1  0
M  END
> <Source_Id>
C01411
CPD-1903
CPD-1908

> <Synonyms>
Borneol
(+)-borneol
(-)-borneol

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Borneol

> <Canonical_Smiles>
CC1(C)C2CCC1(C)C(O)C2

> <MMDid>
1428

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.1200  -16.5172    0.0000 C   0  0
   20.9084  -15.8212    0.0000 C   0  0
   23.3316  -15.8212    0.0000 C   0  0
   19.6905  -16.5172    0.0000 C   0  0
   24.5495  -16.5172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
M  END
> <Source_Id>
C01412
HMDB03543
BUTANAL

> <Synonyms>
Butanal
 Butyraldehyde
Butanal
butyraldehyde

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Butanal

> <Canonical_Smiles>
CCCC=O

> <MMDid>
1429

> <Molecular_Formula>
C4H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.057515

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   14.7467  -10.7800    0.0000 Cd  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C01413
CD+2

> <Synonyms>
Cadmium
 Cd2+
Cd2+

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cadmium

> <Canonical_Smiles>
[Cd+2]

> <MMDid>
1430

> <Molecular_Formula>
Cd

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
1

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
113.9044561

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   24.7572  -17.1831    0.0000 C   0  0
   24.4254  -15.8323    0.0000 C   0  0
   25.7587  -16.2050    0.0000 C   0  0
   23.5752  -17.9284    0.0000 C   0  0
   23.0337  -15.7391    0.0000 C   0  0
   27.1445  -16.5779    0.0000 C   0  0
   26.8475  -15.3315    0.0000 C   0  0
   22.5039  -17.0317    0.0000 C   0  0
   22.4689  -14.4465    0.0000 C   0  0
   21.2172  -17.5848    0.0000 C   0  0
   21.1647  -13.9226    0.0000 C   0  0
   23.4471  -13.4450    0.0000 C   0  0
   19.9128  -17.0725    0.0000 C   0  0
   21.2403  -19.1223    0.0000 C   0  0
   19.8022  -14.5164    0.0000 C   0  0
   18.8590  -17.9924    0.0000 C   0  0
   19.3655  -15.7857    0.0000 C   0  0
   17.6596  -17.2763    0.0000 C   0  0
   17.9681  -15.9079    0.0000 C   0  0
   17.0482  -14.8541    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 19 20  1  0
  2  3  1  0
 18 19  1  0
M  END
> <Source_Id>
C01414
LMPR0104290001

> <Synonyms>
Casbene
LMPR0104290001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Casbene

> <Canonical_Smiles>
C\C\1=C/CC\C(=C\C2C(CC\C(=C\CC1)\C)C2(C)C)\C

> <MMDid>
1431

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   20.1600  -15.2600    0.0000 C   0  0
   20.5100  -14.0700    0.0000 C   0  0
   21.3500  -14.9800    0.0000 C   0  0  2  0  0  0
   21.7000  -13.7900    0.0000 C   0  0  1  0  0  0
   20.4400  -12.4600    0.0000 N   0  0
   23.2400  -14.9800    0.0000 C   0  0
   22.9600  -13.7900    0.0000 C   0  0  2  0  0  0
   24.2900  -15.5400    0.0000 C   0  0
   25.3400  -16.3800    0.0000 O   0  0
   26.5300  -16.3800    0.0000 C   0  0
   27.1600  -15.3300    0.0000 C   0  0
   27.1600  -17.5700    0.0000 O   0  0
   19.6700  -11.2700    0.0000 C   0  0
   28.5600  -15.3300    0.0000 C   0  0
   29.2600  -14.0700    0.0000 C   0  0
   28.5600  -12.8800    0.0000 C   0  0
   27.1600  -12.8800    0.0000 C   0  0
   26.4600  -14.1400    0.0000 C   0  0
   23.5900  -12.5300    0.0000 C   0  0
   24.9900  -12.5300    0.0000 O   0  0
   22.8200  -11.3400    0.0000 O   0  0
   25.6900  -11.2700    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  4  5  1  0
  7  8  1  0
  5 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 18  1  0
  7 19  1  1
 19 20  1  0
 19 21  2  0
 20 22  1  0
M  END
> <Source_Id>
C01416

> <Synonyms>
Cocaine
 l-Cocain
 beta-Cocain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cocaine

> <Canonical_Smiles>
COC(=O)[C@H]1C(C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3

> <MMDid>
1432

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
   -0.6483   -0.3759    0.0000 N   0  0
    0.6483    0.3759    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
M  END
> <Source_Id>
C01417
HMDB02078
CPD-69

> <Synonyms>
Cyanate
 Cyanic acid
Cyanate
cyanate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyanate

> <Canonical_Smiles>
OC#N

> <MMDid>
1433

> <Molecular_Formula>
CHNO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
43.005814

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   -0.2172    0.3172    0.0000 C   0  0  2  0  0  0
   -0.9034    0.7103    0.0000 O   0  0
   -0.2172   -0.4655    0.0000 C   0  0  1  0  0  0
    0.4690    0.7103    0.0000 O   0  0
   -1.5931    0.3172    0.0000 C   0  0  1  0  0  0
   -0.9034   -0.8690    0.0000 C   0  0  2  0  0  0
    0.4690   -0.8690    0.0000 O   0  0
    1.2586    0.7138    0.0000 C   0  0
   -1.5931   -0.4655    0.0000 C   0  0  2  0  0  0
   -2.2655    0.7103    0.0000 C   0  0
   -0.9034   -1.6586    0.0000 O   0  0
    1.9655    0.3724    0.0000 N   0  0
   -2.2655   -0.8690    0.0000 O   0  0
   -2.8724    0.2034    0.0000 O   0  0
    2.7586    0.4000    0.0000 N   0  3
    3.3276    1.2552    0.0000 C   0  0
    3.4828   -0.5241    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
  6  9  1  0
M  CHG  2  15   1  17  -1
M  END
> <Source_Id>
C01418

> <Synonyms>
Cycasin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycasin

> <Canonical_Smiles>
C[N+](=NCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[O-]

> <MMDid>
1434

> <Molecular_Formula>
C8H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.095753

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   26.3073  -24.5106    0.0000 C   0  0
   27.8593  -25.3146    0.0000 N   0  0
   25.0197  -24.9629    0.0000 C   0  0  2  0  0  0
   26.3073  -23.3762    0.0000 O   0  0
   29.0275  -24.4981    0.0000 C   0  0
   23.8956  -24.2030    0.0000 C   0  0
   25.0762  -26.5157    0.0000 N   0  0
   30.1139  -25.2769    0.0000 C   0  0
   22.8215  -24.9942    0.0000 S   0  0
   30.1139  -26.7856    0.0000 O   0  0
   31.1369  -24.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C01419
HMDB00078

> <Synonyms>
Cys-Gly
 L-Cysteinylglycine
Cysteinylglycine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cys-Gly

> <Canonical_Smiles>
N[C@@H](CS)C(=O)NCC(=O)O

> <MMDid>
1435

> <Molecular_Formula>
C5H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.041214

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   27.5310  -14.7000    0.0000 C   0  0
   26.3185  -15.3996    0.0000 C   0  0
   28.7435  -15.3996    0.0000 C   0  0
   27.5310  -13.3010    0.0000 N   0  0
   25.1059  -14.7000    0.0000 S   0  0
   29.9560  -14.7000    0.0000 O   0  0
   28.7435  -16.7987    0.0000 O   0  0
   23.8992  -15.3996    0.0000 S   0  0
   22.6810  -14.7000    0.0000 C   0  0
   21.4685  -15.3996    0.0000 C   0  0
   20.2560  -14.7000    0.0000 C   0  0
   21.4685  -16.7987    0.0000 N   0  0
   19.0377  -15.3996    0.0000 O   0  0
   20.2560  -13.3010    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C01420
CYSTINE

> <Synonyms>
Cystine
 Dicysteine
 alpha-Diamino-beta-dithiolactic acid
cystine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cystine

> <Canonical_Smiles>
NC(CSSCC(N)C(=O)O)C(=O)O

> <MMDid>
1436

> <Molecular_Formula>
C6H12N2O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.02385

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   25.5103  -15.2287    0.0000 C   0  0
   25.5103  -16.5881    0.0000 C   0  0
   24.3364  -14.5551    0.0000 C   0  0
   26.6907  -14.5367    0.0000 O   0  0
   24.3364  -17.2741    0.0000 C   0  0
   26.6968  -17.2741    0.0000 C   0  0
   23.1684  -15.2287    0.0000 C   0  0
   24.3301  -13.3544    0.0000 O   0  0
   27.8769  -15.2225    0.0000 C   0  0
   23.1684  -16.5881    0.0000 C   0  0
   27.8893  -16.5944    0.0000 C   0  0
   22.0068  -14.5614    0.0000 O   0  0
   28.8987  -14.5428    0.0000 O   0  0
   19.7452  -15.8219    0.0000 C   0  0  2  0  0  0
   18.5711  -15.1485    0.0000 O   0  0
   19.7452  -17.1628    0.0000 C   0  0  1  0  0  0
   17.4032  -15.8219    0.0000 C   0  0  1  0  0  0
   18.5711  -17.8425    0.0000 C   0  0  2  0  0  0
   20.9069  -17.8425    0.0000 O   0  0
   17.4032  -17.1628    0.0000 C   0  0  2  0  0  0
   16.2539  -15.1485    0.0000 C   0  0
   18.5711  -19.1834    0.0000 O   0  0
   16.2539  -17.8425    0.0000 O   0  0
   15.2221  -16.0197    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  9 13  2  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
 21 24  1  0
  7 10  1  0
  9 11  1  0
 18 20  1  0
M  END
> <Source_Id>
C01421

> <Synonyms>
Daphnin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daphnin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1437

> <Molecular_Formula>
C15H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.079435

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   22.1200  -15.1127    0.0000 C   0  0
   20.9090  -15.8112    0.0000 C   0  0
   23.3375  -15.8112    0.0000 C   0  0
   22.1137  -13.9323    0.0000 C   0  0
   20.9090  -17.2208    0.0000 C   0  0
   23.3375  -17.2208    0.0000 C   0  0
   23.3182  -13.2338    0.0000 O   0  0
   20.9025  -13.2401    0.0000 O   0  0
   22.1200  -17.9322    0.0000 C   0  0
   19.6978  -17.9128    0.0000 O   0  0
   24.5485  -17.9128    0.0000 O   0  0
   22.1137  -19.3290    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C01424
HMDB05807
CPD-183

> <Synonyms>
Gallate
 Gallic acid
 3,4,5-Trihydroxybenzoic acid
 3,4,5-Trihydroxybenzoate
 Pyrogallol-5-carboxylic acid
Gallic acid
gallate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Gallate

> <Canonical_Smiles>
OC(=O)c1cc(O)c(O)c(O)c1

> <MMDid>
1438

> <Molecular_Formula>
C7H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.021525

$$$$

  SciTegic01210910582D

 19 18  0  0  1  0            999 V2000
   23.5361  -16.8843    0.0000 C   0  0  1  0  0  0
   22.0141  -15.8433    0.0000 N   0  0
   23.5827  -18.2734    0.0000 C   0  0
   24.8552  -16.0156    0.0000 C   0  0
   20.8009  -16.8843    0.0000 C   0  0
   24.7062  -18.5319    0.0000 C   0  0
   26.2083  -16.8251    0.0000 O   0  0
   24.8713  -14.7487    0.0000 O   0  0
   19.7420  -15.9583    0.0000 C   0  0  2  0  0  0
   20.7578  -18.3183    0.0000 O   0  0
   24.6829  -19.6859    0.0000 C   0  0
   19.6737  -14.4470    0.0000 C   0  0
   18.6938  -16.8808    0.0000 N   0  0
   23.7478  -20.7215    0.0000 O   0  0
   25.8154  -20.7018    0.0000 O   0  0
   18.5861  -14.1025    0.0000 C   0  0
   18.6095  -12.9018    0.0000 C   0  0
   17.5686  -12.0511    0.0000 O   0  0
   19.6576  -12.0045    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  1
  9 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C01425

> <Synonyms>
Glu-Glu

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glu-Glu

> <Canonical_Smiles>
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
1439

> <Molecular_Formula>
C10H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.095753

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   21.5154  -16.5174    0.0000 C   0  0
   22.7246  -15.8226    0.0000 C   0  0
   21.5154  -18.1297    0.0000 C   0  0
   20.2994  -15.8226    0.0000 O   0  0
   23.9406  -16.5174    0.0000 O   0  0
   22.7246  -14.5603    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C01432
D-LACTATE
L-LACTATE
LMFA01050002
D00111
DB03066
DB04398

> <Synonyms>
Lactate
 Lactic acid
 2-Hydroxypropanoic acid
 2-Hydroxypropionic acid
D-lactate
L-lactate
LMFA01050002
Lactic acid (JP15/USP)
 Lactate (TN)
D-Lactic Acid
Lactic Acid

> <Source>
KEGG_Compound
BioCyc
BioCyc
LipidMaps
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Lactate

> <Canonical_Smiles>
CC(O)C(=O)O

> <MMDid>
1440

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    0.2966    0.7276    0.0000 C   0  0  2  0  0  0
    0.2966    1.4862    0.0000 C   0  0  1  0  0  0
    0.9448    0.3414    0.0000 C   0  0  2  0  0  0
   -0.4276    0.4931    0.0000 C   0  0  2  0  0  0
    0.9448    1.8586    0.0000 C   0  0
   -0.4241    1.7138    0.0000 C   0  0
    0.9345   -0.7931    0.0000 O   0  0
    1.6035    0.7276    0.0000 O   0  0
   -0.8655    1.1103    0.0000 C   0  0  2  0  0  0
   -0.6621   -0.2172    0.0000 C   0  0
    1.6035    1.4862    0.0000 C   0  0
    0.9414    2.6103    0.0000 C   0  0
    0.2414   -1.3724    0.0000 C   0  0  2  0  0  0
   -1.6172    1.1138    0.0000 O   0  0
    1.5931    2.9828    0.0000 O   0  0
    0.2897    2.9793    0.0000 O   0  0
   -0.4138   -1.0000    0.0000 O   0  0
    0.2414   -2.1241    0.0000 C   0  0  1  0  0  0
    2.2414    2.6103    0.0000 C   0  0
   -1.0621   -1.3759    0.0000 C   0  0  1  0  0  0
   -0.4138   -2.5000    0.0000 C   0  0  2  0  0  0
    0.8931   -2.5000    0.0000 O   0  0
   -1.0621   -2.1241    0.0000 C   0  0  2  0  0  0
   -1.7069   -1.0000    0.0000 C   0  0
   -0.4138   -3.2483    0.0000 O   0  0
   -1.7069   -2.5000    0.0000 O   0  0
   -2.2793   -1.4828    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  2  0
  5 12  1  0
 13  7  1  1
  9 14  1  1
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  6
 20 23  1  0
 20 24  1  1
 21 25  1  1
 23 26  1  6
 24 27  1  0
  6  9  1  0
  8 11  1  0
 21 23  1  0
M  END
> <Source_Id>
C01433
LMPR0102070001

> <Synonyms>
Loganin
LMPR0102070001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Loganin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13

> <MMDid>
1441

> <Molecular_Formula>
C17H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1526

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
M  END
> <Source_Id>
C01438
HMDB02714
CH4

> <Synonyms>
Methane
Methane
methane

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methane

> <Canonical_Smiles>
C

> <MMDid>
1442

> <Molecular_Formula>
CH4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
16.0313

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   24.0800  -16.2400    0.0000 O   0  0
   24.1500  -19.0400    0.0000 O   0  0
   25.3400  -18.3400    0.0000 C   0  0  1  0  0  0
   26.5300  -19.0400    0.0000 C   0  0  1  0  0  0
   27.7200  -18.3400    0.0000 C   0  0
   27.7200  -16.9400    0.0000 C   0  0  1  0  0  0
   26.5300  -16.2400    0.0000 C   0  0  2  0  0  0
   25.3400  -16.9400    0.0000 C   0  0  2  0  0  0
   26.5300  -20.4400    0.0000 N   0  0
   28.9100  -16.2400    0.0000 N   0  0
   26.5300  -14.8400    0.0000 O   0  0
   27.7200  -14.1400    0.0000 C   0  0  1  0  0  0
   28.9100  -14.8400    0.0000 O   0  0
   30.1000  -14.1400    0.0000 C   0  0  1  0  0  0
   30.1000  -12.7400    0.0000 C   0  0  2  0  0  0
   28.9100  -12.0400    0.0000 C   0  0  1  0  0  0
   27.7200  -12.7400    0.0000 C   0  0  1  0  0  0
   31.3600  -14.7700    0.0000 C   0  0
   31.3600  -16.1700    0.0000 N   0  0
   26.4600  -12.0400    0.0000 N   0  0
   28.9100  -10.6400    0.0000 O   0  0
   31.3600  -11.9700    0.0000 O   0  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 14 18  1  1
  3  2  1  6
 18 19  1  0
 17 20  1  6
 16 21  1  1
 15 22  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  4  9  1  1
  6 10  1  1
  7 11  1  6
  8  1  1  1
 12 11  1  6
 12 13  1  0
M  END
> <Source_Id>
C01441
DB04808

> <Synonyms>
Neamine
 Neomycin A
Neamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Neamine

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
1443

> <Molecular_Formula>
C12H26N4O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.185236

$$$$

  SciTegic01210910582D

 41 46  0  0  1  0            999 V2000
   29.1900  -17.1500    0.0000 C   0  0
   29.1900  -18.5500    0.0000 C   0  0  1  0  0  0
   30.3800  -19.2500    0.0000 C   0  0
   31.6400  -18.5500    0.0000 C   0  0  2  0  0  0
   31.6400  -17.1500    0.0000 C   0  0  2  0  0  0
   30.3800  -16.4500    0.0000 C   0  0  2  0  0  0
   32.8300  -19.2500    0.0000 C   0  0
   34.0200  -18.5500    0.0000 C   0  0
   34.0200  -17.1500    0.0000 C   0  0  2  0  0  0
   32.8300  -16.4500    0.0000 C   0  0  2  0  0  0
   35.2800  -16.4500    0.0000 C   0  0  2  0  0  0
   35.2800  -15.0500    0.0000 C   0  0  2  0  0  0
   34.0200  -14.3500    0.0000 C   0  0
   32.8300  -15.0500    0.0000 C   0  0  1  0  0  0
   36.6100  -16.8700    0.0000 C   0  0
   37.3800  -15.7500    0.0000 C   0  0
   36.6100  -14.6300    0.0000 C   0  0  2  0  0  0
   28.0000  -19.2500    0.0000 O   0  0
   31.6400  -19.9500    0.0000 O   0  0
   30.3800  -15.0500    0.0000 O   0  0
   35.2800  -17.8500    0.0000 O   0  0
   35.2800  -13.6500    0.0000 C   0  0
   31.6400  -14.3500    0.0000 O   0  0
   31.6400  -15.5400    0.0000 C   0  0
   26.8100  -18.5500    0.0000 C   0  0  2  0  0  0
   26.8100  -17.1500    0.0000 O   0  0
   25.5500  -16.4500    0.0000 C   0  0  2  0  0  0
   24.3600  -17.1500    0.0000 C   0  0  1  0  0  0
   24.3600  -18.5500    0.0000 C   0  0  2  0  0  0
   25.5500  -19.2500    0.0000 C   0  0  1  0  0  0
   23.1700  -16.4500    0.0000 O   0  0
   23.1700  -19.2500    0.0000 O   0  0
   25.5500  -20.6500    0.0000 O   0  0
   25.5500  -15.0500    0.0000 C   0  0
   30.4500  -13.8600    0.0000 O   0  0
   37.0300  -13.3000    0.0000 C   0  0
   38.3600  -12.8800    0.0000 C   0  0
   38.3600  -11.4100    0.0000 C   0  0
   37.0300  -10.9900    0.0000 O   0  0
   36.1900  -12.1800    0.0000 C   0  0
   39.4800  -10.6400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  1
  4 19  1  1
  6 20  1  1
 11 21  1  1
 12 22  1  1
 14 23  1  6
  5 24  1  1
 25 18  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
 28 31  1  1
 29 32  1  6
 30 33  1  6
 27 34  1  6
 24 35  1  0
 17 36  1  1
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 38 41  2  0
M  END
> <Source_Id>
C01443
DB01092

> <Synonyms>
Ouabain
 G-Strophanthin
Ouabain

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ouabain

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1444

> <Molecular_Formula>
C29H44O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.28328

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.7246  -15.8226    0.0000 C   0  0
   21.5154  -16.5174    0.0000 C   0  0
   23.9406  -16.5174    0.0000 N   0  0
   22.7246  -14.5603    0.0000 O   0  0
   21.5154  -18.1297    0.0000 O   0  0
   20.2994  -15.8226    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C01444
OXAMATE
DB03940

> <Synonyms>
Oxamate
 Oxamic acid
 Oxalic monoamide
oxamate
Oxamic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Oxamate

> <Canonical_Smiles>
NC(=O)C(=O)O

> <MMDid>
1445

> <Molecular_Formula>
C2H3NO3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.011294

$$$$

  SciTegic01210910582D

 66 74  0  0  1  0            999 V2000
    2.1448    1.3448    0.0000 N   0  0
    0.8207   -0.8552    0.0000 C   0  0  1  0  0  0
    1.4379    1.5724    0.0000 C   0  0
    2.5828    1.9379    0.0000 C   0  0
    0.5966   -1.5517    0.0000 C   0  0  1  0  0  0
    0.2069   -0.4172    0.0000 O   0  0
    1.4379    2.3207    0.0000 C   0  0
    0.7931    1.1931    0.0000 N   0  0
    2.1483    2.5483    0.0000 N   0  0
   -0.1483   -1.5517    0.0000 C   0  0  1  0  0  0
    1.0310   -2.1448    0.0000 O   0  0
   -0.3828   -0.8483    0.0000 C   0  0  1  0  0  0
    0.7931    2.6862    0.0000 C   0  0
    0.1517    1.5724    0.0000 C   0  0
   -0.5862   -2.2862    0.0000 O   0  0
   -1.1172   -0.6069    0.0000 C   0  0
    0.1517    2.3207    0.0000 N   0  0
    0.7862    3.4276    0.0000 O   0  0
   -0.4897    1.2069    0.0000 N   0  0
   -0.5862   -3.0897    0.0000 P   0  0
   -2.0345   -0.9828    0.0000 O   0  0
    0.6655   -3.0897    0.0000 O   0  0
   -1.3000   -3.0759    0.0000 O   0  0
   -0.5690   -3.7448    0.0000 O   0  0
   -3.3586   -0.9828    0.0000 P   0  0
    1.2621   -3.0793    0.0000 C   0  0
   -3.3552    0.0793    0.0000 O   0  0
   -4.0966   -0.9828    0.0000 O   0  0
   -3.3621   -1.6724    0.0000 O   0  0
    1.9621   -3.3034    0.0000 C   0  0  1  0  0  0
   -2.9276    0.6759    0.0000 C   0  0  1  0  0  0
    2.5552   -2.8724    0.0000 O   0  0
    2.2000   -4.0034    0.0000 C   0  0  2  0  0  0
   -2.1828    0.6759    0.0000 C   0  0  2  0  0  0
   -3.1621    1.3828    0.0000 C   0  0  2  0  0  0
    3.1655   -3.3138    0.0000 C   0  0  2  0  0  0
    2.9379   -4.0034    0.0000 C   0  0  2  0  0  0
    1.7724   -4.6069    0.0000 O   0  0
   -1.9586    1.3724    0.0000 C   0  0  1  0  0  0
   -0.8586    0.0828    0.0000 O   0  0
   -2.5690    1.8103    0.0000 O   0  0
   -3.8690    1.6069    0.0000 C   0  0
    5.0690   -1.3690    0.0000 N   0  0
    3.3793   -4.6000    0.0000 O   0  0
   -1.6828    3.1931    0.0000 N   0  0
   -4.5069    1.2414    0.0000 O   0  0
    4.3552   -1.1414    0.0000 C   0  0
    5.5035   -0.7690    0.0000 C   0  0
   -2.3897    3.4241    0.0000 C   0  0
   -1.2379    3.7655    0.0000 C   0  0
    4.3552   -0.3966    0.0000 C   0  0
    3.7103   -1.5172    0.0000 N   0  0
    5.0690   -0.1655    0.0000 N   0  0
   -2.3897    4.1621    0.0000 C   0  0
   -3.0414    3.0448    0.0000 N   0  0
   -1.6828    4.3931    0.0000 N   0  0
    3.7103   -0.0241    0.0000 C   0  0
    3.0690   -1.1414    0.0000 C   0  0
   -3.0414    4.5345    0.0000 C   0  0
   -3.6759    3.4241    0.0000 C   0  0
    3.0690   -0.3966    0.0000 N   0  0
    3.7103    0.7103    0.0000 O   0  0
    2.4276   -1.5103    0.0000 N   0  0
   -3.6759    4.1621    0.0000 N   0  0
   -3.0414    5.2759    0.0000 O   0  0
   -4.3207    3.0586    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 25 27  1  0
 25 28  1  0
 25 29  2  0
 30 26  1  1
 31 27  1  6
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 34 39  1  0
 34 40  1  6
 35 41  1  0
 35 42  1  1
 36 43  1  1
 37 44  1  6
 39 45  1  1
 42 46  1  0
 43 47  1  0
 43 48  1  0
 45 49  1  0
 45 50  1  0
 47 51  2  0
 47 52  1  0
 48 53  2  0
 49 54  2  0
 49 55  1  0
 50 56  2  0
 51 57  1  0
 52 58  2  0
 54 59  1  0
 55 60  2  0
 57 61  1  0
 57 62  2  0
 58 63  1  0
 59 64  1  0
 59 65  2  0
 60 66  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 36 37  1  0
 39 41  1  0
 51 53  1  0
 54 56  1  0
 58 61  1  0
 60 64  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  8  16  17  18  19  20  21  23  24
M  SBL   1  2  21  24
M  SDI   1  4   -2.7310   -1.3724   -2.7310   -0.5517
M  SDI   1  4    0.0000   -2.6621    0.0000   -3.4793
M  END
> <Source_Id>
C01445

> <Synonyms>
Poly(G)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Poly(G)

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO)n6cnc7C(=O)NC(=Nc67)N)n8cnc9C(=O)NC(=Nc89)N)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
1446

> <Molecular_Formula>
C30H37N15O19P2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
15

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.186544

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   23.3663  -15.8395    0.0000 C   0  0
   23.3726  -17.2509    0.0000 C   0  0
   22.1456  -15.1338    0.0000 C   0  0
   24.5869  -15.1083    0.0000 C   0  0
   22.1519  -17.9438    0.0000 C   0  0
   24.6123  -17.9502    0.0000 C   0  0
   20.9314  -15.8458    0.0000 C   0  0
   22.1394  -13.9641    0.0000 O   0  0
   25.8203  -15.8141    0.0000 C   0  0
   24.5679  -13.9387    0.0000 O   0  0
   20.9314  -17.2445    0.0000 C   0  0
   22.1519  -19.3299    0.0000 O   0  0
   25.8458  -17.2382    0.0000 C   0  0
   19.7171  -15.1528    0.0000 C   0  0
   25.7567  -13.2331    0.0000 C   0  0
   19.7171  -17.9502    0.0000 C   0  0
   26.9773  -17.9248    0.0000 O   0  0
   18.5218  -15.8458    0.0000 C   0  0
   19.7171  -13.9133    0.0000 O   0  0
   18.5218  -17.2445    0.0000 C   0  0
   17.4603  -17.8610    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  7 11  2  0
  9 13  2  0
 18 20  1  0
M  END
> <Source_Id>
C01448
QUESTIN

> <Synonyms>
Questin
questin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Questin

> <Canonical_Smiles>
COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12

> <MMDid>
1447

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   23.2531  -21.3780    0.0000 C   0  0
   23.2473  -19.8695    0.0000 C   0  0
   24.4461  -22.1031    0.0000 N   0  0
   22.0487  -21.7933    0.0000 N   0  0
   24.4167  -19.1853    0.0000 C   0  0
   22.0545  -19.4428    0.0000 C   0  0
   25.6856  -21.4014    0.0000 C   0  0
   21.2126  -20.5829    0.0000 C   0  0
   25.6973  -19.9280    0.0000 N   0  0
   24.4167  -17.8522    0.0000 O   0  0
   26.8960  -22.1090    0.0000 N   0  0
   21.6519  -18.1210    0.0000 C   0  0
   20.2724  -17.8009    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  6  8  2  0
  7  9  1  0
  6 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C01449
7-AMINOMETHYL-7-DEAZAGUANINE
DB03304

> <Synonyms>
Queuine
 Base Q
7-aminomethyl-7-deazaguanine
7-Deaza-7-Aminomethyl-Guanine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Queuine

> <Canonical_Smiles>
NCc1c[nH]c2N=C(N)NC(=O)c12

> <MMDid>
1448

> <Molecular_Formula>
C7H9N5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.08071

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   -0.3552    0.2862    0.0000 C   0  0  2  0  0  0
    0.3586    0.7034    0.0000 O   0  0
   -1.0724    0.7034    0.0000 O   0  0
   -0.3552   -0.5414    0.0000 C   0  0  1  0  0  0
    1.0759    0.2931    0.0000 C   0  0
   -1.7931    0.2862    0.0000 C   0  0  1  0  0  0
   -1.0724   -0.9552    0.0000 C   0  0  2  0  0  0
    0.3586   -0.9552    0.0000 O   0  0
    1.7931    0.7069    0.0000 C   0  0
    1.0759   -0.5310    0.0000 C   0  0
   -1.7931   -0.5414    0.0000 C   0  0  2  0  0  0
   -2.5103    0.7034    0.0000 C   0  0
   -1.0724   -1.7862    0.0000 O   0  0
    2.5035    0.2931    0.0000 C   0  0
    1.7931    1.5310    0.0000 C   0  0
    1.7931   -0.9414    0.0000 C   0  0
   -2.5103   -0.9552    0.0000 O   0  0
   -3.2310    0.2862    0.0000 O   0  0
    2.5035   -0.5310    0.0000 C   0  0
    2.5103    1.9448    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  6
 12 18  1  0
 14 19  1  0
 15 20  1  0
  7 11  1  0
 16 19  2  0
M  END
> <Source_Id>
C01451
HMDB03546

> <Synonyms>
Salicin
 Salicoside
Salicin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Salicin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1449

> <Molecular_Formula>
C13H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.105255

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.1289  -16.8187    0.0000 C   0  0
   22.1289  -15.5213    0.0000 C   0  0
   22.1289  -18.2267    0.0000 C   0  0
   23.5368  -16.8187    0.0000 O   0  0
   22.1289  -14.1133    0.0000 C   0  0
   20.7145  -15.5213    0.0000 O   0  0
   22.1289  -19.6410    0.0000 C   0  0
   20.7145  -18.2267    0.0000 O   0  0
   22.1289  -12.6990    0.0000 C   0  0
   23.5368  -14.1133    0.0000 O   0  0
   23.3487  -20.3417    0.0000 O   0  0
   23.3487  -11.9983    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C01452
SORBOSE

> <Synonyms>
Sorbose
 xylo-Hexulose
sorbose

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sorbose

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(=O)CO

> <MMDid>
1450

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   20.8984  -17.5463    0.0000 C   0  0
   20.8984  -16.1535    0.0000 C   0  0
   22.1138  -18.2425    0.0000 N   0  0
   19.6894  -18.2488    0.0000 C   0  0
   22.1073  -15.4446    0.0000 C   0  0
   19.6894  -15.4637    0.0000 C   0  0
   23.3290  -17.5525    0.0000 C   0  0
   18.4993  -17.5463    0.0000 C   0  0
   23.3227  -16.1473    0.0000 C   0  0
   22.1011  -14.0712    0.0000 N   0  0
   18.4993  -16.1535    0.0000 C   0  0
   24.5633  -18.2488    0.0000 C   0  0
   24.5379  -15.4193    0.0000 C   0  0
   25.7913  -17.5398    0.0000 C   0  0
   25.7660  -16.1220    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
  7  9  1  0
  8 11  1  0
 14 15  1  0
M  END
> <Source_Id>
C01453
DB00382

> <Synonyms>
Tacrine
Tacrine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tacrine

> <Canonical_Smiles>
Nc1c2CCCCc2nc3ccccc13

> <MMDid>
1451

> <Molecular_Formula>
C13H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.115698

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.3586    0.2069    0.0000 C   0  0
   -1.0793    0.6138    0.0000 C   0  0
   -0.3552   -0.6241    0.0000 C   0  0
    0.3517    0.6207    0.0000 C   0  0
   -1.7966    0.1966    0.0000 O   0  0
   -1.0828    1.4448    0.0000 O   0  0
    0.3621   -1.0379    0.0000 C   0  0
    1.0724    0.2138    0.0000 C   0  0
    1.0793   -0.6138    0.0000 C   0  0
    1.8035   -1.0207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C01454
CPD-8775
4-TOLUENECARBOXYLATE

> <Synonyms>
Toluate
 p-Toluate
 p-Toluic acid
 4-Methylbenzoic acid
 Toluenecarboxylic acid
 Crithminic acid
m-toluate
p-toluate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Toluate

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)O

> <MMDid>
1452

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.0034    0.5414    0.0000 C   0  0
   -0.6517    0.1655    0.0000 C   0  0
    0.6552    0.1655    0.0000 C   0  0
   -0.0034    1.2897    0.0000 C   0  0
   -0.6517   -0.5931    0.0000 C   0  0
    0.6552   -0.5931    0.0000 C   0  0
   -0.0034   -0.9759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  END
> <Source_Id>
C01455
TOLUENE
DB01900

> <Synonyms>
Toluene
 Methylbenzene
 Toluol
toluene
Toluene

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Toluene

> <Canonical_Smiles>
Cc1ccccc1

> <MMDid>
1453

> <Molecular_Formula>
C7H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.0626

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   21.5624  -16.5477    0.0000 C   0  0
   21.5818  -15.1396    0.0000 C   0  0
   20.3163  -17.2422    0.0000 C   0  0
   22.7824  -17.2682    0.0000 C   0  0
   22.8083  -14.4451    0.0000 C   0  0
   20.3682  -14.4191    0.0000 C   0  0
   20.2903  -18.6570    0.0000 C   0  0
   22.7953  -18.6570    0.0000 C   0  0
   22.8279  -13.1767    0.0000 O   0  0
   24.0221  -15.1654    0.0000 O   0  0
   20.3812  -13.2250    0.0000 O   0  0
   21.5105  -19.3968    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 12  2  0
M  END
> <Source_Id>
C01456
TROPATE

> <Synonyms>
Tropate
 Tropic acid
 alpha-(Hydroxymethyl)phenylacetic acid
tropate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tropate

> <Canonical_Smiles>
OCC(C(=O)O)c1ccccc1

> <MMDid>
1454

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 64 67  0  0  1  0            999 V2000
   25.2324  -20.4332    0.0000 C   0  0  2  0  0  0
   26.3894  -21.1065    0.0000 C   0  0  1  0  0  0
   24.0878  -21.1065    0.0000 O   0  0
   25.2324  -19.1049    0.0000 C   0  0  2  0  0  0
   27.5523  -20.4332    0.0000 C   0  0  2  0  0  0
   26.3894  -22.4348    0.0000 N   0  0
   22.9370  -21.7675    0.0000 C   0  0  1  0  0  0
   26.3894  -18.4438    0.0000 O   0  0
   24.0940  -18.4438    0.0000 C   0  0
   27.5523  -19.1049    0.0000 C   0  0  1  0  0  0
   28.7030  -21.1065    0.0000 O   0  0
   27.5400  -23.1020    0.0000 C   0  0
   25.2386  -23.1020    0.0000 C   0  0
   22.9370  -23.0958    0.0000 C   0  0
   21.7742  -21.1065    0.0000 O   0  0
   29.2356  -16.7553    0.0000 O   0  0
   21.7742  -23.7691    0.0000 C   0  0  1  0  0  0
   20.6172  -21.7675    0.0000 C   0  0  2  0  0  0
   26.9585  -14.6497    0.0000 C   0  0  1  0  0  0
   20.6172  -23.0958    0.0000 C   0  0  2  0  0  0
   20.8744  -25.0424    0.0000 C   0  0
   22.7045  -25.2076    0.0000 O   0  0
   19.4786  -21.1065    0.0000 C   0  0
   26.9525  -13.2846    0.0000 C   0  0  2  0  0  0
   25.7834  -15.3414    0.0000 C   0  0  2  0  0  0
   19.4786  -23.7691    0.0000 O   0  0
   25.7649  -12.6175    0.0000 C   0  0
   28.0970  -12.6113    0.0000 C   0  0
   25.7894  -16.7063    0.0000 C   0  0  1  0  0  0
   24.6266  -14.6864    0.0000 C   0  0
   25.7649  -11.2708    0.0000 C   0  0  2  0  0  0
   29.2538  -13.2663    0.0000 C   0  0
   24.6021  -17.3918    0.0000 C   0  0
   26.9464  -17.3735    0.0000 O   0  0
   24.5958  -10.6097    0.0000 C   0  0
   26.9157  -10.6037    0.0000 C   0  0
   30.4046  -12.5930    0.0000 O   0  0
   23.3961  -16.7247    0.0000 C   0  0
   23.4451  -11.2708    0.0000 C   0  0
   24.5958   -9.2754    0.0000 O   0  0
   22.1842  -17.3858    0.0000 O   0  0
   23.3961  -15.3964    0.0000 O   0  0
   23.4451  -12.6175    0.0000 C   0  0
   20.9967  -16.6695    0.0000 C   0  0  1  0  0  0
   22.2700  -13.2846    0.0000 C   0  0
   20.9784  -15.2617    0.0000 C   0  0  2  0  0  0
   19.8276  -17.3061    0.0000 C   0  0
   22.2515  -14.6312    0.0000 C   0  0
   21.1252  -12.6053    0.0000 C   0  0
   19.9071  -14.5946    0.0000 C   0  0
   19.7909  -18.6406    0.0000 C   0  0
   18.7258  -15.2312    0.0000 O   0  0
   17.5750  -14.5639    0.0000 C   0  0  1  0  0  0
   17.5750  -13.2356    0.0000 C   0  0  1  0  0  0
   16.4122  -15.2312    0.0000 O   0  0
   16.4122  -12.5623    0.0000 C   0  0  1  0  0  0
   18.7258  -12.5623    0.0000 O   0  0
   15.2552  -14.5639    0.0000 C   0  0  1  0  0  0
   15.2552  -13.2356    0.0000 C   0  0  1  0  0  0
   16.4122  -11.2342    0.0000 O   0  0
   18.7443  -10.9525    0.0000 C   0  0
   14.1168  -15.2250    0.0000 C   0  0
   14.1168  -12.5623    0.0000 O   0  0
   15.2614  -10.5670    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 19 16  1  6
 17 20  1  0
 17 21  1  6
 17 22  1  1
 18 23  1  6
 19 24  1  0
 19 25  1  0
 20 26  1  1
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  6
 27 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  6
 32 37  2  0
 33 38  1  0
 35 39  1  0
 35 40  2  0
 38 41  1  0
 38 42  2  0
 39 43  2  0
 41 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  2  0
 45 49  1  0
 46 50  1  1
 47 51  1  0
 50 52  1  0
 53 52  1  6
 53 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  1  1
 55 58  1  0
 56 59  1  0
 56 60  1  1
 57 61  1  0
 58 62  1  6
 59 63  1  1
 60 64  1  0
  8 10  1  0
 18 20  1  0
 46 48  1  0
 58 59  1  0
M  END
> <Source_Id>
C01457
LMPK04000004

> <Synonyms>
Tylosin
LMPK04000004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tylosin

> <Canonical_Smiles>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
(OC)[C@H]4OC)\C

> <MMDid>
1455

> <Molecular_Formula>
C46H77NO17

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.519154

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   20.9519  -15.6506    0.0000 C   0  0
   22.1587  -14.9473    0.0000 C   0  0
   20.9519  -17.0577    0.0000 C   0  0
   19.7320  -14.9473    0.0000 C   0  0
   23.2366  -15.8702    0.0000 C   0  0  1  0  0  0
   19.7320  -17.7676    0.0000 C   0  0
   18.5252  -15.6506    0.0000 C   0  0
   24.5597  -15.3991    0.0000 C   0  0
   23.2366  -17.3222    0.0000 N   0  0
   18.5252  -17.0512    0.0000 C   0  0
   25.6954  -16.2250    0.0000 O   0  0
   24.5522  -14.1977    0.0000 O   0  0
   17.3054  -17.7676    0.0000 O   0  0
   25.7407  -17.6256    0.0000 C   0  0
   26.9799  -18.2904    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
  7 10  2  0
M  END
> <Source_Id>
C01458

> <Synonyms>
Tyr-OEt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tyr-OEt

> <Canonical_Smiles>
CCOC(=O)[C@@H](N)Cc1ccc(O)cc1

> <MMDid>
1456

> <Molecular_Formula>
C11H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.105194

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   30.4078   -9.7250    0.0000 C   0  0  1  0  0  0
   29.6925   -9.3139    0.0000 C   0  0  1  0  0  0
   29.6914   -8.4889    0.0000 C   0  0  2  0  0  0
   30.4054   -8.0755    0.0000 C   0  0  1  0  0  0
   31.1204   -8.4871    0.0000 C   0  0  2  0  0  0
   31.1214   -9.3121    0.0000 O   0  0
   31.8343   -8.0737    0.0000 C   0  0
   31.8333   -7.2487    0.0000 O   0  0
   30.4043   -7.2505    0.0000 O   0  0
   28.9764   -8.0773    0.0000 O   0  0
   28.9787   -9.7276    0.0000 O   0  0
   30.4125  -10.5500    0.0000 C   0  0
   29.6958  -10.9625    0.0000 C   0  0
   29.6958  -11.7875    0.0000 C   0  0
   30.4120  -12.2000    0.0000 C   0  0
   31.1240  -10.9625    0.0000 C   0  0
   31.1205  -11.7875    0.0000 C   0  0
   31.8332  -12.2030    0.0000 C   0  0
   32.5494  -11.7936    0.0000 C   0  0
   32.5530  -10.9686    0.0000 C   0  0
   31.8403  -10.5531    0.0000 O   0  0
   33.2692  -10.5592    0.0000 C   0  0
   33.9797  -10.9766    0.0000 C   0  0
   34.6959  -10.5672    0.0000 C   0  0
   34.6995   -9.7422    0.0000 C   0  0
   33.9868   -9.3267    0.0000 C   0  0
   33.2705   -9.7361    0.0000 C   0  0
   31.8297  -13.0280    0.0000 O   0  0
   30.4140  -13.0250    0.0000 O   0  0
   28.9816  -10.5496    0.0000 O   0  0
   35.4157   -9.3328    0.0000 O   0  0
 16 12  2  0
 12 13  1  0
  5  7  1  1
  7  8  1  0
  1  2  1  0
  4  9  1  6
  2  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
  3 10  1  1
 20 22  1  0
  3  4  1  0
  2 11  1  6
  4  5  1  0
  5  6  1  0
  6  1  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  1 12  1  1
 18 28  2  0
 13 14  2  0
 15 29  1  0
 14 15  1  0
 13 30  1  0
 15 17  2  0
 25 31  1  0
M  END
> <Source_Id>
C01460

> <Synonyms>
Vitexin
 Apigenin 8-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vitexin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)cc4

> <MMDid>
1457

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   20.9078  -15.4774    0.0000 C   0  0
   20.9078  -16.8626    0.0000 C   0  0
   22.1200  -14.7753    0.0000 C   0  0
   19.6956  -14.7753    0.0000 C   0  0
   22.1200  -17.5647    0.0000 O   0  0
   19.6956  -17.5647    0.0000 C   0  0
   23.3322  -15.4774    0.0000 C   0  0
   18.4693  -15.4774    0.0000 C   0  0
   23.3322  -16.8626    0.0000 C   0  0
   18.4693  -16.8626    0.0000 C   0  0
   24.5444  -14.7753    0.0000 C   0  0
   24.5444  -17.5647    0.0000 C   0  0
   25.7707  -15.4774    0.0000 C   0  0
   25.7707  -16.8626    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
  7  9  1  0
  8 10  1  0
 13 14  2  0
M  END
> <Source_Id>
C01464

> <Synonyms>
Xanthan
 Xanthene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthan

> <Canonical_Smiles>
C1c2ccccc2Oc3ccccc13

> <MMDid>
1458

> <Molecular_Formula>
C13H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.073165

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   22.7551  -16.1289    0.0000 C   0  0
   22.7551  -17.5366    0.0000 C   0  0
   21.5329  -15.4313    0.0000 C   0  0
   21.5329  -18.2470    0.0000 C   0  0
   23.9581  -18.2277    0.0000 C   0  0
   20.3298  -16.1289    0.0000 C   0  0
   21.5264  -14.0429    0.0000 O   0  0
   20.3298  -17.5366    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C01467
HMDB02048
CPD-112
D04951
DB01776

> <Synonyms>
3-Cresol
 m-Cresol
 3-Hydroxytoluene
m-Cresol
m-cresol
Metacresol (USP)
 m-Cresol
M-Cresol

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
3-Cresol

> <Canonical_Smiles>
Cc1cccc(O)c1

> <MMDid>
1459

> <Molecular_Formula>
C7H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.057515

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   25.6900  -20.4533    0.0000 C   0  0
   24.4815  -19.7371    0.0000 C   0  0
   26.9050  -19.7371    0.0000 C   0  0
   25.6837  -21.8407    0.0000 C   0  0
   24.4815  -18.3301    0.0000 C   0  0
   26.9050  -18.3301    0.0000 C   0  0
   25.6900  -17.6395    0.0000 C   0  0
   25.6837  -16.2456    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  7  2  0
M  END
> <Source_Id>
C01468
HMDB01858
DB01688

> <Synonyms>
4-Cresol
 p-Cresol
 4-Hydroxytoluene
 4-Methylphenol
p-Cresol
P-Cresol

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
4-Cresol

> <Canonical_Smiles>
Cc1ccc(O)cc1

> <MMDid>
1460

> <Molecular_Formula>
C7H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.057515

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   26.1982  -24.3853    0.0000 C   0  0
   26.1982  -23.6267    0.0000 C   0  0
   26.8533  -24.7716    0.0000 C   0  0
   25.5395  -24.7612    0.0000 C   0  0
   26.8602  -23.2440    0.0000 O   0  0
   25.5395  -23.2440    0.0000 C   0  0
   27.5189  -24.3888    0.0000 C   0  0
   26.8533  -25.5198    0.0000 O   0  0
   24.8913  -24.3853    0.0000 C   0  0
   25.5361  -25.5095    0.0000 O   0  0
   27.5223  -23.6233    0.0000 C   0  0
   24.8913  -23.6267    0.0000 C   0  0
   28.1740  -23.2474    0.0000 C   0  0
   24.2395  -23.2543    0.0000 O   0  0
   28.1740  -22.4957    0.0000 C   0  0
   28.8189  -23.6198    0.0000 C   0  0
   28.8223  -22.1198    0.0000 C   0  0
   29.4706  -23.2509    0.0000 C   0  0
   29.4706  -22.4991    0.0000 C   0  0
   30.1223  -22.1267    0.0000 O   0  0
   30.7706  -22.5049    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7 11  2  0
  9 12  1  0
 18 19  2  0
 20 21  1  0
M  END
> <Source_Id>
C01470

> <Synonyms>
Acacetin
 5,7-Dihydroxy-4'-methoxyflavone
 4'-Methoxy-5,7-dihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acacetin

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
1461

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   21.5147  -15.8223    0.0000 C   0  0
   22.7253  -16.5177    0.0000 C   0  0
   20.2974  -16.5177    0.0000 C   0  0
   23.9426  -15.8223    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
M  END
> <Source_Id>
C01471
ACROLEIN

> <Synonyms>
Acrolein
 Acrylaldehyde
 Acrylic aldehyde
 Propenal
acrolein

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acrolein

> <Canonical_Smiles>
C=CC=O

> <MMDid>
1462

> <Molecular_Formula>
C3H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
56.026215

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   22.7223  -15.4958    0.0000 C   0  0
   22.7223  -16.8947    0.0000 C   0  0
   21.4974  -14.7933    0.0000 C   0  0
   23.9342  -14.7933    0.0000 C   0  0
   21.4974  -17.5909    0.0000 C   0  0
   23.9342  -17.5909    0.0000 C   0  0
   20.2984  -15.4958    0.0000 C   0  0
   21.4911  -13.6044    0.0000 O   0  0
   25.1396  -15.4958    0.0000 C   0  0
   23.9405  -13.6044    0.0000 O   0  0
   20.2984  -16.8947    0.0000 C   0  0
   21.4911  -18.9897    0.0000 O   0  0
   25.1396  -16.8947    0.0000 C   0  0
   19.0867  -14.7933    0.0000 C   0  0
   26.3578  -14.7933    0.0000 O   0  0
   19.0867  -17.5909    0.0000 C   0  0
   17.8618  -15.4958    0.0000 C   0  0
   17.8618  -16.8947    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  2  0
 16 18  2  0
  7 11  2  0
  9 13  1  0
 17 18  1  0
M  END
> <Source_Id>
C01474
ALIZARIN

> <Synonyms>
Alizarin
 Dihydroxyanthraquinone
 1,2-Dihydroxyanthraquinone
 Dihydroxy-9,10-anthracenedione
alizarin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Alizarin

> <Canonical_Smiles>
Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
1463

> <Molecular_Formula>
C14H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.04226

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.8000   -0.2000    0.0000 C   0  0
   -0.0828    0.2000    0.0000 C   0  0
   -1.4793    0.2414    0.0000 C   0  0
   -0.7759   -1.0310    0.0000 N   0  0
    0.6310   -0.2207    0.0000 C   0  0
   -2.2034   -0.1621    0.0000 O   0  0
   -1.5069    1.0690    0.0000 O   0  0
    1.3552    0.1828    0.0000 C   0  0
    2.0690   -0.2414    0.0000 C   0  0
    2.7931    0.1621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C01475
HMDB01263
ALLYSINE
DB02571

> <Synonyms>
Allysine
Allysine
2-aminoadipate-6-semialdehyde
2-Amino-6-Oxo-Hexanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Allysine

> <Canonical_Smiles>
NC(CCCC=O)C(=O)O

> <MMDid>
1464

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -1.0000   -0.7310    0.0000 C   0  0
   -0.9690    0.1000    0.0000 C   0  0
   -0.3000   -1.1690    0.0000 C   0  0
   -1.7276   -1.1172    0.0000 C   0  0
   -0.2345    0.4862    0.0000 O   0  0
   -1.6655    0.5414    0.0000 C   0  0
    0.4345   -0.7862    0.0000 C   0  0
   -0.3310   -1.9966    0.0000 O   0  0
   -2.4276   -0.6793    0.0000 C   0  0
   -1.7552   -1.9448    0.0000 O   0  0
    0.4690    0.0414    0.0000 C   0  0
   -2.4000    0.1483    0.0000 C   0  0
    1.2034    0.4310    0.0000 C   0  0
   -3.1034    0.5897    0.0000 O   0  0
    1.2310    1.2586    0.0000 C   0  0
    1.9069   -0.0103    0.0000 C   0  0
    1.9655    1.6483    0.0000 C   0  0
    2.6379    0.3828    0.0000 C   0  0
    2.6655    1.2103    0.0000 C   0  0
    3.3966    1.5966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 11  2  0
  9 12  2  0
 18 19  1  0
M  END
> <Source_Id>
C01477
HMDB02124
LMPK12110005

> <Synonyms>
Apigenin
 4',5,7-Trihydroxyflavone
 5,7,4'-Trihydroxyflavone
Apigenin
LMPK12110005

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Apigenin

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
1465

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   21.9977  -16.0321    0.0000 As  0  0
   21.9977  -17.4961    0.0000 O   0  0
   23.7043  -16.0425    0.0000 O   0  0
   20.6330  -16.0321    0.0000 O   0  0
   21.9977  -14.5474    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
M  END
> <Source_Id>
C01478

> <Synonyms>
Arsenic acid
 Orthoarsenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arsenic acid

> <Canonical_Smiles>
O[As](=O)(O)O

> <MMDid>
1466

> <Molecular_Formula>
AsH3O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.9247314

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   20.1138  -19.1608    0.0000 C   0  0
   20.4419  -17.9891    0.0000 C   0  0
   21.2855  -18.8796    0.0000 C   0  0  2  0  0  0
   21.6136  -17.7079    0.0000 C   0  0  1  0  0  0
   20.3482  -16.3956    0.0000 N   0  0
   23.1602  -18.8796    0.0000 C   0  0
   22.8790  -17.7079    0.0000 C   0  0
   24.1913  -19.4420    0.0000 C   0  0  2  0  0  0
   25.2693  -20.3325    0.0000 O   0  0
   26.4879  -20.3325    0.0000 C   0  0
   27.0972  -19.2545    0.0000 C   0  0
   27.0972  -21.4573    0.0000 O   0  0
   28.3158  -19.2545    0.0000 C   0  0
   26.4879  -18.2234    0.0000 C   0  0
   27.0972  -17.1455    0.0000 O   0  0
   29.0220  -20.4782    0.0000 C   0  0
   30.4220  -20.4785    0.0000 C   0  0
   31.1222  -19.2662    0.0000 C   0  0
   30.4161  -18.0425    0.0000 C   0  0
   29.0161  -18.0422    0.0000 C   0  0
   19.5991  -15.2114    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
M  END
> <Source_Id>
C01479
D00113

> <Synonyms>
Atropine
 dl-Hyoscyamine
Atropine (USP)
 Atropen (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Atropine

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
1467

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   20.9810  -15.1029    0.0000 C   0  0
   22.2047  -15.7948    0.0000 C   0  0
   19.7702  -15.7948    0.0000 C   0  0
   20.9747  -13.7063    0.0000 C   0  0
   22.2047  -17.2044    0.0000 C   0  0
   19.7702  -17.2044    0.0000 C   0  0
   22.1790  -13.0079    0.0000 C   0  0
   20.9810  -17.9154    0.0000 C   0  0
   23.4092  -17.9026    0.0000 O   0  0
   23.3900  -13.6998    0.0000 C   0  0
   20.9747  -19.3120    0.0000 O   0  0
   23.3963  -15.2366    0.0000 O   0  0
   24.5943  -13.0016    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
  6  8  1  0
M  END
> <Source_Id>
C01481
HMDB01964

> <Synonyms>
Caffeate
 Caffeic acid
 3,4-Dihydroxycinnamic acid
Caffeic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Caffeate

> <Canonical_Smiles>
OC(=O)\C=C/c1ccc(O)c(O)c1

> <MMDid>
1468

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.6552   -0.1586    0.0000 C   0  0
   -0.0138    0.2276    0.0000 C   0  0
    1.6655    0.2103    0.0000 N   0  0
    0.6552   -0.9345    0.0000 O   0  0
   -0.6793   -0.1586    0.0000 N   0  0
    2.4379   -0.2655    0.0000 C   0  0
   -1.3517    0.2276    0.0000 C   0  0
   -2.0207   -0.1586    0.0000 C   0  0
   -1.3517    1.0035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C01483

> <Synonyms>
Casein K

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Casein K

> <Canonical_Smiles>
CNC(=O)CNC(=O)C

> <MMDid>
1469

> <Molecular_Formula>
C5H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.074228

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    1.3931   -0.1586    0.0000 C   0  0
    0.6724   -0.5759    0.0000 C   0  0
    2.1138   -0.5517    0.0000 C   0  0
    1.3793    0.6690    0.0000 C   0  0
   -0.0483   -0.1828    0.0000 C   0  0
    0.6931   -1.4034    0.0000 O   0  0
    2.8310   -0.1345    0.0000 C   0  0
    2.0828    1.1000    0.0000 C   0  0
   -0.7448   -0.6000    0.0000 C   0  0
    2.8103    0.6966    0.0000 C   0  0
   -1.4724   -0.2103    0.0000 C   0  0
   -1.4862    0.6172    0.0000 C   0  0
   -2.1759   -0.6310    0.0000 C   0  0
   -2.2103    1.0138    0.0000 C   0  0
   -2.9069   -0.2414    0.0000 C   0  0
   -2.9276    0.5897    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 10  1  0
 15 16  1  0
M  END
> <Source_Id>
C01484
C15589
HMDB03066

> <Synonyms>
Chalcone
 Benzylideneacetophenone
 1,3-Diphenyl-2-propen-1-one
Chalcone
Chalcone

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chalcone

> <Canonical_Smiles>
O=C(\C=C\c1ccccc1)c2ccccc2

> <MMDid>
1470

> <Molecular_Formula>
C15H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.088815

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.0871  -15.9183    0.0000 Cl  0  0
   22.0871  -17.5820    0.0000 O   0  0
   23.5454  -14.9138    0.0000 O   0  0
   20.9052  -15.0013    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
M  END
> <Source_Id>
C01485
CHLORATE

> <Synonyms>
Chlorate
 Chloric acid
chlorate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chlorate

> <Canonical_Smiles>
OCl(=O)=O

> <MMDid>
1471

> <Molecular_Formula>
ClHO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.96142271

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.7360  -15.9164    0.0000 Cl  0  0
   22.7360  -17.4746    0.0000 O   0  0
   21.5229  -15.1190    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
M  END
> <Source_Id>
C01486
CHLORITE

> <Synonyms>
Chlorite
chlorite

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chlorite

> <Canonical_Smiles>
OCl=O

> <MMDid>
1472

> <Molecular_Formula>
ClHO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
67.96650771

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5724    0.5000    0.0000 C   0  0  2  0  0  0
   -0.5724   -0.2828    0.0000 C   0  0  2  0  0  0
    0.1759    0.8793    0.0000 O   0  0
   -1.3241    0.8793    0.0000 C   0  0
    0.1759   -0.6724    0.0000 C   0  0  2  0  0  0
   -1.3241   -0.6724    0.0000 O   0  0
    0.9345    0.5000    0.0000 C   0  0  3  0  0  0
   -1.9828    0.3862    0.0000 O   0  0
    0.9345   -0.2828    0.0000 C   0  0  2  0  0  0
    0.1793   -1.4483    0.0000 O   0  0
    1.6862    0.8793    0.0000 O   0  0
    1.6862   -0.6724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C01487

> <Synonyms>
D-Allose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Allose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
1473

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   22.0707  -16.8678    0.0000 C   0  0
   22.0707  -15.4701    0.0000 C   0  0
   20.8534  -17.5699    0.0000 C   0  0
   23.2816  -17.5699    0.0000 C   0  0
   23.4618  -16.8678    0.0000 O   0  0
   22.0707  -14.0661    0.0000 C   0  0
   23.4683  -15.4701    0.0000 O   0  0
   20.8534  -18.9739    0.0000 O   0  0
   23.2816  -18.9739    0.0000 O   0  0
   23.2816  -13.3705    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C01488

> <Synonyms>
D-Apiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Apiose

> <Canonical_Smiles>
OCC(O)(CO)C(O)C=O

> <MMDid>
1474

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   25.2000  -22.7500    0.0000 C   0  0
   25.2000  -24.1500    0.0000 C   0  0
   26.4124  -24.8500    0.0000 C   0  0
   27.6249  -24.1500    0.0000 C   0  0
   27.6249  -22.7500    0.0000 C   0  0
   26.4124  -22.0500    0.0000 C   0  0
   28.8560  -22.0390    0.0000 O   0  0
   28.8560  -20.6390    0.0000 C   0  0
   28.8560  -24.8610    0.0000 O   0  0
   23.9876  -22.0500    0.0000 C   0  0
   22.7921  -22.7404    0.0000 C   0  0
   21.6047  -22.0549    0.0000 C   0  0
   20.4135  -22.7429    0.0000 O   0  0
   21.6045  -20.6502    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C01494
HMDB00954

> <Synonyms>
Ferulate
 Ferulic acid
 4-Hydroxy-3-methoxycinnamic acid
 3-Methoxy-4-hydroxy-trans-cinnamate
trans-Ferulic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ferulate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)ccc1O

> <MMDid>
1475

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.2897    0.1241    0.0000 C   0  0
    0.9379    0.5000    0.0000 C   0  0
   -0.3621    0.5000    0.0000 O   0  0
    0.2897   -0.6241    0.0000 C   0  0
    1.5897    0.1241    0.0000 C   0  0
    0.9379    1.2483    0.0000 C   0  0
   -1.0103    0.1241    0.0000 C   0  0
   -0.3621   -1.0000    0.0000 C   0  0
    0.9310   -1.0000    0.0000 O   0  0
    2.2379    0.5000    0.0000 C   0  0
    1.5897    1.6241    0.0000 C   0  0
   -1.0103   -0.6241    0.0000 C   0  0
   -1.6586    0.5000    0.0000 C   0  0
   -0.3621   -1.7517    0.0000 O   0  0
    2.2379    1.2483    0.0000 C   0  0
   -1.6586   -1.0000    0.0000 C   0  0
   -2.3103    0.1241    0.0000 C   0  0
   -2.3103   -0.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
  8 12  1  0
 11 15  2  0
 17 18  1  0
M  END
> <Source_Id>
C01495
CPD-3261

> <Synonyms>
Flavonol
flavonol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Flavonol

> <Canonical_Smiles>
OC1=C(Oc2ccccc2C1=O)c3ccccc3

> <MMDid>
1476

> <Molecular_Formula>
C15H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062995

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   23.3454  -16.5256    0.0000 C   0  0
   22.1288  -17.2272    0.0000 C   0  0
   24.5553  -17.2272    0.0000 C   0  0
   23.3454  -15.1289    0.0000 C   0  0
   20.9189  -16.5256    0.0000 C   0  0
   25.7653  -16.5256    0.0000 C   0  0
   19.7088  -17.2272    0.0000 C   0  0
   26.9818  -17.2272    0.0000 O   0  0
   18.4924  -16.5256    0.0000 C   0  0
   17.2823  -17.2272    0.0000 C   0  0
   18.4924  -15.1289    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C01499
LMPR0102010003

> <Synonyms>
Geranial
 trans-Citral
LMPR0102010003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Geranial

> <Canonical_Smiles>
CC(=CCC\C(=C\C=O)\C)C

> <MMDid>
1477

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   23.3454  -16.5256    0.0000 C   0  0
   22.1288  -17.2272    0.0000 C   0  0
   24.5553  -17.2272    0.0000 C   0  0
   23.3454  -15.1289    0.0000 C   0  0
   20.9189  -16.5256    0.0000 C   0  0
   25.7653  -16.5256    0.0000 C   0  0
   19.7088  -17.2272    0.0000 C   0  0
   26.9818  -17.2272    0.0000 O   0  0
   18.4924  -16.5256    0.0000 C   0  0
   17.2823  -17.2272    0.0000 C   0  0
   18.4924  -15.1289    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C01500
LMPR0102010016

> <Synonyms>
Geraniol
LMPR0102010016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Geraniol

> <Canonical_Smiles>
CC(=CCC\C(=C\CO)\C)C

> <MMDid>
1478

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.1741  -16.1500    0.0000 C   0  0
   20.9515  -15.4522    0.0000 C   0  0
   22.1741  -17.5582    0.0000 C   0  0
   23.3775  -15.4522    0.0000 O   0  0
   19.7481  -16.1500    0.0000 C   0  0
   20.9515  -14.2033    0.0000 O   0  0
   20.9515  -18.2687    0.0000 C   0  0
   24.5872  -16.1435    0.0000 C   0  0
   19.7481  -17.5582    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C01502
C15572
HMDB01398
D00117

> <Synonyms>
o-Methoxyphenol
 Guaiacol
 Catechol monomethyl ether
Guaiacol
Guaiacol
Guaiacol (JAN)
 Creodon (TN)

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
o-Methoxyphenol

> <Canonical_Smiles>
COc1ccccc1O

> <MMDid>
1479

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    0.0379    0.2483    0.0000 C   0  0
    0.0379   -0.5103    0.0000 C   0  0
    0.7586    0.4793    0.0000 C   0  0
   -0.6207    0.6241    0.0000 C   0  0
   -0.6207   -0.8931    0.0000 C   0  0
    0.7552   -0.7414    0.0000 C   0  0
    1.2000   -0.1345    0.0000 C   0  0
    0.9931    1.1931    0.0000 O   0  0
   -1.2690    0.2483    0.0000 C   0  0
   -1.2690   -0.5103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C01504

> <Synonyms>
Indanone
 Hydrindone
 1-Indanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indanone

> <Canonical_Smiles>
O=C1CCc2ccccc12

> <MMDid>
1480

> <Molecular_Formula>
C9H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.057515

$$$$

  SciTegic01210910582D

 85 89  0  0  0  0            999 V2000
   -3.2069    1.3759    0.0000 C   0  0
   -3.2103    1.9621    0.0000 N   0  0
   -2.9069    0.8621    0.0000 C   0  0
   -3.7621    1.1897    0.0000 C   0  0
   -2.9172    2.4759    0.0000 C   0  0
   -3.7690    2.1379    0.0000 C   0  0
   -3.1966    0.3483    0.0000 N   0  0
   -2.3207    0.8690    0.0000 O   0  0
   -4.1103    1.6621    0.0000 C   0  0
   -3.2172    2.9862    0.0000 C   0  0
   -2.3310    2.4793    0.0000 O   0  0
   -3.1966   -0.2379    0.0000 C   0  0
   -3.7586    0.5276    0.0000 C   0  0
   -2.9276    3.4966    0.0000 N   0  0
   -3.8069    2.9828    0.0000 C   0  0
   -3.7517   -0.4207    0.0000 C   0  0
   -2.9552   -0.7103    0.0000 C   0  0
   -4.1000    0.0552    0.0000 C   0  0
   -3.2172    4.0000    0.0000 C   0  0
   -4.1034    2.4759    0.0000 C   0  0
   -2.3793   -0.9724    0.0000 N   0  0
   -3.3621   -1.1310    0.0000 O   0  0
   -2.9310    4.5103    0.0000 C   0  0
   -3.8103    4.0000    0.0000 O   0  0
   -4.6897    2.4759    0.0000 C   0  0
   -1.8655   -0.6724    0.0000 C   0  0
   -2.3448    4.5103    0.0000 C   0  0
   -3.2276    5.0138    0.0000 N   0  0
   -4.9828    1.9724    0.0000 N   0  0
   -1.3552   -0.9655    0.0000 C   0  0
   -2.0517    4.0000    0.0000 C   0  0
   -5.5690    1.9724    0.0000 C   0  0
   -0.8517   -0.6724    0.0000 N   0  0
   -1.3552   -1.5552    0.0000 O   0  0
   -1.4655    4.0000    0.0000 C   0  0
   -5.8655    1.4586    0.0000 N   0  0
   -5.8621    2.4793    0.0000 N   0  0
   -0.3414   -0.9655    0.0000 C   0  0
   -1.1690    3.4966    0.0000 C   0  0
   -0.3414   -1.5552    0.0000 C   0  0
    0.1655   -0.6724    0.0000 C   0  0
   -0.5828    3.4966    0.0000 N   0  0
    0.1759   -1.8517    0.0000 C   0  0
    0.6793   -0.9655    0.0000 N   0  0
    0.1655   -0.0862    0.0000 O   0  0
    0.1655   -2.4414    0.0000 C   0  0
    0.6793   -1.5586    0.0000 C   0  0
    1.1862   -0.6724    0.0000 C   0  0
    0.6793   -2.7379    0.0000 C   0  0
    1.1862   -1.8483    0.0000 C   0  0
    1.6965   -0.9621    0.0000 C   0  0
    1.1862   -0.0862    0.0000 C   0  0
    1.1862   -2.4414    0.0000 C   0  0
    2.2103   -0.6759    0.0000 N   0  0
    1.6931   -1.5552    0.0000 O   0  0
    1.7000    0.2172    0.0000 O   0  0
    2.8276   -0.6862    0.0000 C   0  0
    2.0310   -0.1724    0.0000 C   0  0
    3.3379   -0.9931    0.0000 C   0  0
    2.9793   -0.1207    0.0000 C   0  0
    2.4862    0.2000    0.0000 C   0  0
    3.8483   -0.7034    0.0000 N   0  0
    3.3310   -1.5793    0.0000 O   0  0
    4.3586   -0.9931    0.0000 C   0  0
    4.8655   -0.7034    0.0000 C   0  0
    4.3586   -1.5793    0.0000 C   0  0
    4.8655   -0.1138    0.0000 C   0  0
    3.8448   -1.8793    0.0000 N   0  0
    4.8655   -1.8793    0.0000 O   0  0
    4.3586    0.1897    0.0000 C   0  0
    5.3793    0.1828    0.0000 C   0  0
    3.8414   -2.4621    0.0000 C   0  0
    4.3586    0.7724    0.0000 C   0  0
    5.3793    0.7759    0.0000 C   0  0
    3.3310   -2.7552    0.0000 C   0  0
    4.3448   -2.7655    0.0000 C   0  0
    4.8655    1.0690    0.0000 C   0  0
    3.3207   -3.3448    0.0000 C   0  0
    4.3448   -3.3517    0.0000 O   0  0
    4.8655   -2.4759    0.0000 O   0  0
    2.8138   -3.6379    0.0000 C   0  0
    2.8138   -4.2276    0.0000 N   0  0
    2.3000   -4.5241    0.0000 C   0  0
    2.2966   -5.1138    0.0000 N   0  0
    1.7931   -4.2276    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
 23 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 35 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 41 45  2  0
 43 46  2  0
 43 47  1  0
 44 48  1  0
 46 49  1  0
 47 50  2  0
 48 51  1  0
 48 52  1  0
 49 53  2  0
 51 54  1  0
 51 55  2  0
 52 56  1  0
 54 57  1  0
 54 58  1  0
 57 59  1  0
 57 60  1  0
 58 61  1  0
 59 62  1  0
 59 63  2  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 65 67  1  0
 66 68  1  0
 66 69  2  0
 67 70  2  0
 67 71  1  0
 68 72  1  0
 70 73  1  0
 71 74  2  0
 72 75  1  0
 72 76  1  0
 73 77  2  0
 75 78  1  0
 76 79  1  0
 76 80  2  0
 78 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 83 85  2  0
  6  9  1  0
 16 18  1  0
 50 53  1  0
 60 61  1  0
 74 77  1  0
M  END
> <Source_Id>
C01505

> <Synonyms>
Kallidin
 Lysylbradykinin
 Lysyl-bradykinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kallidin

> <Canonical_Smiles>
NCCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(Cc5ccccc5)C(=O)NC(CCCNC(=N)N)C(=O)O

> <MMDid>
1481

> <Molecular_Formula>
C56H85N17O12

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
17

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1187.656363

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.1483   -0.5793    0.0000 C   0  0  1  0  0  0
    0.5724   -0.1655    0.0000 C   0  0  2  0  0  0
   -0.8586   -0.1655    0.0000 C   0  0  2  0  0  0
   -0.1414   -1.4069    0.0000 O   0  0
    0.5724    0.6621    0.0000 C   0  0  3  0  0  0
    1.2897   -0.5793    0.0000 O   0  0
   -0.8586    0.6621    0.0000 C   0  0
   -1.5724   -0.5793    0.0000 O   0  0
   -0.1483    1.0793    0.0000 O   0  0
    1.2897    1.0793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  4
  7  9  1  0
M  END
> <Source_Id>
C01508

> <Synonyms>
L-Lyxose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Lyxose

> <Canonical_Smiles>
O[C@H]1COC(O)[C@H](O)[C@@H]1O

> <MMDid>
1482

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   24.8791  -19.3900    0.0000 C   0  0  1  0  0  0
   26.0984  -18.6900    0.0000 C   0  0  1  0  0  0
   23.6775  -18.6900    0.0000 C   0  0  2  0  0  0
   24.8908  -20.7901    0.0000 O   0  0
   26.0984  -17.2899    0.0000 C   0  0  3  0  0  0
   27.3119  -19.3900    0.0000 O   0  0
   23.6775  -17.2899    0.0000 C   0  0
   22.4699  -19.3900    0.0000 O   0  0
   24.8791  -16.5841    0.0000 O   0  0
   27.3119  -16.5841    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  4
  7  9  1  0
M  END
> <Source_Id>
C01510
D06346

> <Synonyms>
L-Xylose
 L-Xylofuranose
Xylose (USP)
 D-Xylose
 Xylo-Pfan (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-Xylose

> <Canonical_Smiles>
O[C@H]1COC(O)[C@@H](O)[C@@H]1O

> <MMDid>
1483

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    0.4310    0.8448    0.0000 C   0  0  2  0  0  0
    0.4310    1.6035    0.0000 C   0  0  1  0  0  0
    1.0828    0.4621    0.0000 C   0  0  2  0  0  0
   -0.2897    0.6138    0.0000 C   0  0  2  0  0  0
    1.0828    1.9793    0.0000 C   0  0
   -0.2862    1.8345    0.0000 C   0  0
    1.0690   -0.6966    0.0000 O   0  0
    1.7379    0.8448    0.0000 O   0  0
   -0.7276    1.2276    0.0000 C   0  0  2  0  0  0
   -0.5241   -0.1000    0.0000 C   0  0
    1.7379    1.6035    0.0000 C   0  0
    1.0793    2.7276    0.0000 C   0  0
    0.2586   -1.2966    0.0000 C   0  0  2  0  0  0
   -1.4793    1.2345    0.0000 O   0  0
    1.7310    3.1034    0.0000 O   0  0
    0.4276    3.1000    0.0000 O   0  0
   -0.3966   -0.9241    0.0000 O   0  0
    0.2586   -2.0448    0.0000 C   0  0  1  0  0  0
   -1.0483   -1.2966    0.0000 C   0  0  1  0  0  0
   -0.3966   -2.4241    0.0000 C   0  0  2  0  0  0
    0.9069   -2.4241    0.0000 O   0  0
   -1.0483   -2.0448    0.0000 C   0  0  2  0  0  0
   -1.6897   -0.9241    0.0000 C   0  0
   -0.3966   -3.1724    0.0000 O   0  0
   -1.6897   -2.4241    0.0000 O   0  0
   -2.2655   -1.4069    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  2  0
  5 12  1  0
 13  7  1  1
  9 14  1  1
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 19 23  1  1
 20 24  1  1
 22 25  1  6
 23 26  1  0
  6  9  1  0
  8 11  1  0
 20 22  1  0
M  END
> <Source_Id>
C01512

> <Synonyms>
Loganate
 Loganic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Loganate

> <Canonical_Smiles>
C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O

> <MMDid>
1484

> <Molecular_Formula>
C16H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.13695

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    7.3872   -7.7112    0.0000 C   0  0
    7.3872   -6.8776    0.0000 C   0  0
    8.1788   -7.9596    0.0000 N   0  0
    6.6620   -8.1315    0.0000 N   0  0
    6.6620   -6.4642    0.0000 C   0  0
    8.1788   -6.6181    0.0000 N   0  0
    8.6659   -7.2978    0.0000 C   0  0
    8.4348   -8.7484    0.0000 C   0  0
    5.9512   -7.7112    0.0000 C   0  0
    5.9512   -6.8776    0.0000 N   0  0
    6.6585   -5.6409    0.0000 N   0  0
    9.2443   -8.9161    0.0000 C   0  0  1  0  0  0
    7.3734   -5.2241    0.0000 C   0  0
    9.7943   -8.3033    0.0000 C   0  0
    9.4961   -9.7008    0.0000 N   0  0
    8.0876   -5.6375    0.0000 C   0  0
   10.5996   -8.4786    0.0000 O   0  0
    9.5348   -7.5186    0.0000 O   0  0
    8.8026   -5.2165    0.0000 C   0  0
    8.8026   -4.3974    0.0000 C   0  0
    9.5210   -5.6341    0.0000 C   0  0
   10.2349   -5.2160    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  1
 13 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
  6  7  2  0
  9 10  2  0
 21 22  1  0
M  END
> <Source_Id>
C01513

> <Synonyms>
Lupinate
 Lupinic acid
 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine
 (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9- yl}propanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lupinate

> <Canonical_Smiles>
C\C(=C/CNc1ncnc2c1ncn2C[C@H](N)C(=O)O)\CO

> <MMDid>
1485

> <Molecular_Formula>
C13H18N6O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.144039

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.1276    0.0655    0.0000 C   0  0
   -1.1310   -0.7655    0.0000 C   0  0
   -0.4069    0.4793    0.0000 O   0  0
   -1.8448    0.4828    0.0000 C   0  0
   -0.4138   -1.1793    0.0000 C   0  0
   -1.8448   -1.1759    0.0000 C   0  0
    0.3069    0.0586    0.0000 C   0  0
   -2.5655    0.0655    0.0000 C   0  0
    0.3034   -0.7690    0.0000 C   0  0
   -0.4172   -2.0103    0.0000 O   0  0
   -2.5655   -0.7655    0.0000 C   0  0
   -1.8414   -2.0069    0.0000 O   0  0
    1.0276    0.4724    0.0000 C   0  0
   -3.2828    0.4828    0.0000 O   0  0
    1.7414    0.0517    0.0000 C   0  0
    1.0276    1.3000    0.0000 C   0  0
    2.4621    0.4655    0.0000 C   0  0
    1.7483    1.7103    0.0000 C   0  0
    2.4655    1.2931    0.0000 C   0  0
    3.1759    0.0483    0.0000 O   0  0
    3.1862    1.7035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
  7  9  2  0
  8 11  2  0
 18 19  1  0
M  END
> <Source_Id>
C01514
HMDB05800
5734-TETRAHYDROXYFLAVONE
LMPK12110006

> <Synonyms>
Luteolin
 3',4',5,7-Tetrahydroxyflavone
 5,7,3',4'-Tetrahydroxyflavone
Luteolin
luteolin
LMPK12110006

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Luteolin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

> <MMDid>
1486

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   31.3896  -17.7696    0.0000 C   0  0  2  0  0  0
   31.3896  -16.4456    0.0000 C   0  0
   32.5742  -18.4663    0.0000 C   0  0  2  0  0  0
   30.2747  -18.3967    0.0000 C   0  0  1  0  0  0
   32.5742  -17.1425    0.0000 C   0  0
   30.2747  -15.8185    0.0000 C   0  0
   32.5742  -15.8185    0.0000 C   0  0
   33.6891  -17.7696    0.0000 C   0  0  1  0  0  0
   32.5742  -19.7206    0.0000 C   0  0
   28.9508  -17.0727    0.0000 O   0  0
   30.2747  -19.7206    0.0000 C   0  0
   34.8039  -17.1425    0.0000 C   0  0
   30.2747  -14.4946    0.0000 C   0  0
   33.6891  -16.5153    0.0000 C   0  0
   32.5742  -14.4946    0.0000 C   0  0
   34.8039  -18.4663    0.0000 N   0  0
   31.3896  -20.4174    0.0000 C   0  0
   29.1599  -20.4174    0.0000 O   0  0
   31.4593  -13.8675    0.0000 C   0  0
   29.1599  -13.8675    0.0000 O   0  0
   36.2028  -18.4663    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  0
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 16 21  1  0
M  END
> <Source_Id>
C01516

> <Synonyms>
Morphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morphine

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4O)c35

> <MMDid>
1487

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   28.5600  -24.7800    0.0000 C   0  0
   28.5600  -26.1100    0.0000 C   0  0
   29.7500  -24.0800    0.0000 C   0  0
   27.4400  -24.0800    0.0000 C   0  0
   27.4400  -26.8100    0.0000 C   0  0
   29.7500  -26.8100    0.0000 C   0  0
   30.9400  -24.7800    0.0000 C   0  0
   26.2500  -24.7800    0.0000 C   0  0
   26.2500  -26.1100    0.0000 C   0  0
   30.9400  -26.0400    0.0000 C   0  0
   32.1300  -24.0800    0.0000 C   0  0
   25.0600  -26.8100    0.0000 O   0  0
   33.2500  -24.7800    0.0000 C   0  0
   32.1300  -22.7500    0.0000 C   0  0
   23.3800  -25.7600    0.0000 C   0  0
   34.6500  -23.8700    0.0000 O   0  0
   33.2500  -26.1100    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
  7 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C01517
D00118
DB00788

> <Synonyms>
Naproxen
Naproxen (JP15/USP/INN)
 Naprosyn (TN)
Naproxen

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Naproxen

> <Canonical_Smiles>
COc1ccc2cc(ccc2c1)C(C)C(=O)O

> <MMDid>
1488

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   24.0590  -14.5038    0.0000 C   0  0  1  0  0  0
   24.0654  -16.0996    0.0000 O   0  0
   22.8640  -13.8109    0.0000 C   0  0  1  0  0  0
   25.2733  -13.8109    0.0000 C   0  0  2  0  0  0
   22.4826  -17.0086    0.0000 C   0  0  1  0  0  0
   22.8640  -12.4252    0.0000 C   0  0  2  0  0  0
   21.6752  -14.5038    0.0000 O   0  0
   25.2733  -12.4252    0.0000 C   0  0
   26.4619  -14.5038    0.0000 O   0  0
   21.2684  -16.3221    0.0000 O   0  0
   22.4826  -18.3943    0.0000 C   0  0  1  0  0  0
   24.0590  -11.7449    0.0000 O   0  0
   21.6752  -11.7449    0.0000 C   0  0
   26.3919  -11.7449    0.0000 O   0  0
   20.0797  -17.0086    0.0000 C   0  0  1  0  0  0
   21.2684  -19.0808    0.0000 C   0  0  2  0  0  0
   23.6776  -19.0808    0.0000 O   0  0
   20.6265  -12.6285    0.0000 O   0  0
   20.0797  -18.3943    0.0000 C   0  0  2  0  0  0
   18.8846  -16.3221    0.0000 C   0  0
   21.2748  -20.5430    0.0000 O   0  0
   18.8846  -19.0808    0.0000 O   0  0
   17.8358  -17.2119    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  3  7  1  6
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  8 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  1
 19 22  1  6
 20 23  1  0
  8 12  1  0
 16 19  1  0
M  END
> <Source_Id>
C01518

> <Synonyms>
Nigerose
 Sakebiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nigerose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1489

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.2172   -0.5862    0.0000 C   0  0  2  0  0  0
   -0.4448   -0.2103    0.0000 C   0  0  1  0  0  0
    0.8724   -0.2034    0.0000 C   0  0  1  0  0  0
    0.2034   -1.3379    0.0000 C   0  0
   -1.0931   -0.5931    0.0000 C   0  0  2  0  0  0
   -0.4483    0.5483    0.0000 C   0  0
    0.8724    0.5552    0.0000 C   0  0  2  0  0  0
    2.1897   -0.2069    0.0000 C   0  0
   -0.4379   -1.7172    0.0000 C   0  0
   -1.0931   -1.3448    0.0000 C   0  0  2  0  0  0
   -1.7448   -0.2207    0.0000 C   0  0
   -1.1035    0.2793    0.0000 C   0  0
    0.2103    0.9310    0.0000 C   0  0
    1.5379    0.9345    0.0000 C   0  0  2  0  0  0
    0.8690    2.5552    0.0000 C   0  0
    2.1931    0.5517    0.0000 C   0  0
   -1.7448   -1.7241    0.0000 C   0  0
   -2.3862   -0.5931    0.0000 C   0  0
    1.5379    1.6793    0.0000 C   0  0
   -2.3862   -1.3448    0.0000 C   0  0
    2.1828    2.0448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  6
 11 18  1  0
 14 19  1  1
 17 20  1  0
 19 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C01523

> <Synonyms>
Pregnane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregnane

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1490

> <Molecular_Formula>
C21H36

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.2817

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   22.1801  -15.7929    0.0000 C   0  0
   20.9626  -15.0946    0.0000 C   0  0
   22.1801  -17.1962    0.0000 C   0  0
   23.3847  -15.0881    0.0000 C   0  0
   19.7517  -15.7929    0.0000 C   0  0
   20.9563  -13.6977    0.0000 O   0  0
   20.9626  -17.9138    0.0000 N   0  0
   23.3910  -17.8947    0.0000 O   0  0
   24.5957  -14.3896    0.0000 N   0  0
   19.7517  -17.1962    0.0000 C   0  0
   22.1608  -12.9994    0.0000 C   0  0
   20.9563  -19.3042    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  3  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 10  1  0
M  END
> <Source_Id>
C01526
RICININE

> <Synonyms>
Ricinine
ricinine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ricinine

> <Canonical_Smiles>
COC1=C(C#N)C(=O)N(C)C=C1

> <MMDid>
1491

> <Molecular_Formula>
C8H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.058578

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   29.2600  -18.2000    0.0000 C   0  0
   29.2600  -19.6000    0.0000 C   0  0
   30.4724  -20.3000    0.0000 C   0  0
   31.6849  -19.6000    0.0000 C   0  0
   31.6849  -18.2000    0.0000 C   0  0
   30.4724  -17.5000    0.0000 C   0  0
   28.0476  -17.5000    0.0000 C   0  0
   26.8351  -18.2000    0.0000 C   0  0
   26.8351  -19.6000    0.0000 C   0  0
   28.0476  -20.3000    0.0000 O   0  0
   32.9160  -20.3110    0.0000 O   0  0
   32.9160  -17.4890    0.0000 O   0  0
   32.9160  -16.0890    0.0000 C   0  0
   25.6040  -20.3110    0.0000 O   0  0
   34.1284  -21.0110    0.0000 C   0  0  2  0  0  0
   34.1287  -22.3996    0.0000 O   0  0
   35.3413  -23.0994    0.0000 C   0  0  1  0  0  0
   36.5536  -22.3992    0.0000 C   0  0  2  0  0  0
   36.5533  -21.0106    0.0000 C   0  0  1  0  0  0
   35.3407  -20.3108    0.0000 C   0  0  1  0  0  0
   35.3415  -24.5000    0.0000 C   0  0
   36.5604  -25.2035    0.0000 O   0  0
   37.7562  -23.0934    0.0000 O   0  0
   37.7601  -20.3135    0.0000 O   0  0
   35.3404  -18.9000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
 12 13  1  0
  9 14  2  0
 15 11  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 17 21  1  1
 21 22  1  0
 18 23  1  6
 19 24  1  1
 20 25  1  6
M  END
> <Source_Id>
C01527

> <Synonyms>
Scopolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scopolin

> <Canonical_Smiles>
COc1cc2CCC(=O)Oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

> <MMDid>
1492

> <Molecular_Formula>
C16H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.110735

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Se  0  0
M  END
> <Source_Id>
C01528
HMDB01349
HMDB11110
CPD-678
C01528

> <Synonyms>
Selenide
 Hydrogen selenide
Selenium
Hydrogen selenide
selenide
Selenide

> <Source>
KEGG_Compound
HMDB
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Selenide

> <Canonical_Smiles>
[SeH2]

> <MMDid>
1493

> <Molecular_Formula>
H2Se

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.9381266

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Se  0  6
M  CHG  1   1  -2
M  END
> <Source_Id>
C01529
SE-2
M_seln_c

> <Synonyms>
Selenium
Se-2
Selenide

> <Source>
KEGG_Compound
BioCyc
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Selenium

> <Canonical_Smiles>
[Se-2]

> <MMDid>
1494

> <Molecular_Formula>
Se

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
73.9213786

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   19.7116  -16.4984    0.0000 C   0  0
   20.9283  -17.1928    0.0000 C   0  0
   18.4889  -17.1928    0.0000 C   0  0
   22.1388  -16.4984    0.0000 C   0  0
   17.2784  -16.4984    0.0000 C   0  0
   23.3556  -17.1928    0.0000 C   0  0
   16.0618  -17.1928    0.0000 C   0  0
   24.5660  -16.4984    0.0000 C   0  0
   14.8513  -16.4984    0.0000 C   0  0
   25.7888  -17.1928    0.0000 C   0  0
   13.6286  -17.1928    0.0000 C   0  0
   26.9993  -16.4984    0.0000 C   0  0
   12.4179  -16.4984    0.0000 C   0  0
   28.2160  -17.1928    0.0000 C   0  0
   11.2013  -17.1989    0.0000 O   0  0
   29.4264  -16.4984    0.0000 C   0  0
   30.6493  -17.1928    0.0000 C   0  0
   31.8598  -16.4984    0.0000 C   0  0
   33.0763  -17.1928    0.0000 C   0  0
   12.4167  -15.0958    0.0000 O   0  0
 18 19  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 13 20  2  0
M  END
> <Source_Id>
C01530
HMDB00827
LMFA01010018
D00119
DB03193

> <Synonyms>
Octadecanoic acid
 Stearate
 Stearic acid
Stearic acid
LMFA01010018
Stearic acid (JP15/NF)
 Stearic acid (TN)
Stearic acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Octadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
1495

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   21.4726  -14.1927    0.0000 C   0  0
   21.4726  -12.8437    0.0000 C   0  0
   22.6354  -14.8905    0.0000 C   0  0
   20.2632  -14.8905    0.0000 C   0  0
   23.8449  -12.8437    0.0000 C   0  0
   20.2632  -12.1460    0.0000 C   0  0
   23.8449  -14.1927    0.0000 C   0  0
   22.6354  -16.2394    0.0000 C   0  0
   19.1003  -14.1927    0.0000 C   0  0
   19.1003  -12.8437    0.0000 C   0  0
   24.9378  -14.9605    0.0000 C   0  0
   21.4726  -16.9371    0.0000 C   0  0
   17.9374  -12.1460    0.0000 F   0  0
   21.4726  -18.2860    0.0000 C   0  0
   20.3097  -16.2394    0.0000 C   0  0
   20.3097  -18.9373    0.0000 C   0  0
   19.1468  -16.9371    0.0000 C   0  0
   19.1468  -18.2860    0.0000 C   0  0
   17.9840  -18.9373    0.0000 S   0  0
   16.8210  -18.2395    0.0000 C   0  0
   17.9840  -20.5662    0.0000 O   0  0
   25.0421  -12.1357    0.0000 C   0  0
   26.2621  -12.8232    0.0000 C   0  0
   27.4570  -12.1165    0.0000 O   0  0
   26.2769  -14.2361    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5  7  2  0
  9 10  1  0
 17 18  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C01531
D00120

> <Synonyms>
Sulindac
Sulindac (JAN/USP/INN)
 Clinoril (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulindac

> <Canonical_Smiles>
CC1=C(CC(=O)O)c2cc(F)ccc2/C/1=C\c3ccc(cc3)S(=O)C

> <MMDid>
1496

> <Molecular_Formula>
C20H17FO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.0882442

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   32.1459  -16.1618    0.0000 C   0  0
   32.1459  -17.5562    0.0000 C   0  0
   33.4008  -18.2534    0.0000 C   0  0
   34.6558  -17.5562    0.0000 C   0  0
   34.6558  -16.1618    0.0000 C   0  0
   33.4008  -15.4646    0.0000 C   0  0
   35.8410  -15.4646    0.0000 O   0  0
   33.4008  -19.6478    0.0000 O   0  0
   35.8410  -14.0702    0.0000 C   0  0
   32.1459  -20.4147    0.0000 C   0  0
   35.8410  -18.2534    0.0000 O   0  0
   30.9606  -15.4646    0.0000 C   0  0
   29.7754  -16.1618    0.0000 C   0  0
   28.5902  -15.4646    0.0000 C   0  0
   37.0486  -18.9506    0.0000 C   0  0  2  0  0  0
   37.0486  -20.3448    0.0000 O   0  0
   38.2562  -21.0420    0.0000 C   0  0  1  0  0  0
   39.4637  -20.3448    0.0000 C   0  0  2  0  0  0
   39.4637  -18.9506    0.0000 C   0  0  1  0  0  0
   38.2562  -18.2534    0.0000 C   0  0  1  0  0  0
   38.2562  -22.4364    0.0000 C   0  0
   39.4826  -23.1446    0.0000 O   0  0
   40.6734  -21.0432    0.0000 O   0  0
   40.6734  -18.2522    0.0000 O   0  0
   38.2562  -16.8592    0.0000 O   0  0
   28.5902  -14.0646    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  3  8  1  0
  7  9  1  0
  8 10  1  0
  4 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 15 11  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 17 21  1  1
 21 22  1  0
 18 23  1  6
 19 24  1  1
 20 25  1  6
 14 26  1  0
M  END
> <Source_Id>
C01533

> <Synonyms>
Syringin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Syringin

> <Canonical_Smiles>
COc1cc(\C=C\CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
1497

> <Molecular_Formula>
C17H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.142035

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   22.8608  -17.1713    0.0000 C   0  0
   22.8608  -18.5742    0.0000 C   0  0
   24.0756  -19.2756    0.0000 C   0  0
   25.2906  -18.5742    0.0000 C   0  0
   25.2906  -17.1713    0.0000 C   0  0
   24.0756  -16.4699    0.0000 C   0  0
   21.6459  -16.4699    0.0000 C   0  0
   26.5242  -19.2866    0.0000 O   0  0
   20.4479  -17.1617    0.0000 C   0  0
   19.2581  -16.4748    0.0000 C   0  0
   18.0645  -17.1642    0.0000 O   0  0
   19.2579  -15.0672    0.0000 O   0  0
   20.4480  -18.5500    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C01536
D-TYROSINE
TYR
DB03839

> <Synonyms>
DL-Tyrosine
 3-(p-Hydroxyphenyl)alanine
 2-Amino-3-(p-hydroxyphenyl)propionic acid
 Tyrosine
D-tyrosine
L-tyrosine
D-Tyrosine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
DL-Tyrosine

> <Canonical_Smiles>
NC(Cc1ccc(O)cc1)C(=O)O

> <MMDid>
1498

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.1794  -17.2454    0.0000 O   0  0
   20.9700  -16.5441    0.0000 C   0  0
   23.3952  -16.5441    0.0000 C   0  0
   19.7605  -17.2454    0.0000 N   0  0
   20.9700  -15.2118    0.0000 O   0  0
   24.6047  -17.2454    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C01537
DB04827

> <Synonyms>
Urethane
 Ethyl carbamate
Ethyl carbamate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Urethane

> <Canonical_Smiles>
CCOC(=O)N

> <MMDid>
1499

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

 48 49  0  0  1  0            999 V2000
   25.2187  -15.1141    0.0000 N   0  0
   25.2187  -16.4776    0.0000 C   0  0
   26.3995  -17.1593    0.0000 O   0  0
   27.5822  -16.4776    0.0000 O   0  0
   26.3995  -14.4323    0.0000 C   0  0  1  0  0  0
   24.0379  -17.1593    0.0000 C   0  0  2  0  0  0
   24.0379  -19.5455    0.0000 C   0  0
   25.2187  -20.2273    0.0000 N   0  0
   26.3995  -19.5455    0.0000 C   0  0
   27.5804  -20.2273    0.0000 C   0  0  1  0  0  0
   28.7612  -19.5455    0.0000 N   0  0
   28.7612  -17.1593    0.0000 O   0  0
   26.3995  -13.0690    0.0000 C   0  0
   27.5639  -12.3966    0.0000 O   0  0
   27.5638  -15.1047    0.0000 C   0  0
   28.7203  -14.4371    0.0000 N   0  0
   29.8805  -15.1072    0.0000 C   0  0  2  0  0  0
   29.8805  -16.4773    0.0000 C   0  0
   31.0390  -14.4383    0.0000 C   0  0
   32.1980  -15.1077    0.0000 O   0  0
   31.0497  -17.1342    0.0000 N   0  0
   31.0655  -19.5454    0.0000 C   0  0
   22.8735  -16.4869    0.0000 N   0  0
   21.7199  -17.1593    0.0000 C   0  0
   20.5390  -16.4776    0.0000 C   0  0
   19.3582  -17.1593    0.0000 C   0  0  2  0  0  0
   18.1774  -16.4776    0.0000 C   0  0
   16.9965  -17.1593    0.0000 C   0  0
   15.8157  -16.4776    0.0000 C   0  0
   14.6349  -17.1593    0.0000 N   0  0
   21.7227  -18.5228    0.0000 O   0  0
   19.3582  -18.5229    0.0000 N   0  0
   26.3995  -18.1822    0.0000 O   0  0
   29.9441  -20.2284    0.0000 C   0  0
   32.2689  -20.2164    0.0000 C   0  0
   33.4139  -19.5323    0.0000 N   0  0
   34.5996  -20.1934    0.0000 C   0  0
   35.7747  -19.4911    0.0000 N   0  0
   34.5498  -21.5908    0.0000 O   0  0
   29.9618  -21.5903    0.0000 O   0  0
   27.5804  -21.8633    0.0000 C   0  0  1  0  0  0
   26.4180  -22.5346    0.0000 C   0  0
   26.4182  -23.8981    0.0000 C   0  0  1  0  0  0
   27.5991  -24.5797    0.0000 N   0  0
   28.7616  -23.9084    0.0000 C   0  0
   28.7614  -22.5448    0.0000 N   0  0
   29.9444  -24.5910    0.0000 N   0  0
   25.2539  -24.5709    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
  5 13  1  1
 13 14  1  0
  5 15  1  0
 15 16  1  0
 15  4  2  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 17 19  1  1
 12 18  2  0
 18 21  1  0
 21 22  1  0
  6 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 31  2  0
 26 32  1  1
  9 33  2  0
 11 34  1  0
 34 22  1  0
 22 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  2  0
 10 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 46  1  0
 45 47  2  0
 43 48  1  1
M  END
> <Source_Id>
C01540

> <Synonyms>
Viomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Viomycin

> <Canonical_Smiles>
NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)\C(=C\NC(=O)N)\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)[C@H]2C[C@H](O)NC(=N)N2

> <MMDid>
1500

> <Molecular_Formula>
C25H43N13O10

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
13

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.325587

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   24.8841  -17.3341    0.0000 C   0  0
   26.0837  -18.0258    0.0000 C   0  0
   23.6657  -18.0323    0.0000 C   0  0
   24.8778  -15.9252    0.0000 C   0  0
   26.0837  -19.4030    0.0000 C   0  0
   27.2766  -17.3341    0.0000 C   0  0
   22.4473  -17.3278    0.0000 C   0  0
   23.6657  -19.5481    0.0000 O   0  0
   23.6593  -15.2209    0.0000 O   0  0
   26.0710  -15.2271    0.0000 O   0  0
   24.8841  -20.0947    0.0000 C   0  0
   27.2703  -20.0883    0.0000 C   0  0
   28.4697  -18.0196    0.0000 C   0  0
   22.4473  -15.9317    0.0000 C   0  0
   21.2352  -18.0323    0.0000 C   0  0
   24.8778  -21.4782    0.0000 C   0  0
   27.2830  -21.4717    0.0000 C   0  0
   28.4761  -19.5419    0.0000 C   0  0
   29.6691  -17.3341    0.0000 O   0  0
   21.2352  -15.2398    0.0000 C   0  0
   20.0420  -17.3278    0.0000 C   0  0
   26.0837  -22.1635    0.0000 C   0  0
   20.0420  -15.9317    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 20 23  2  0
  9 14  1  0
 17 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C01541
DB02507

> <Synonyms>
Warfarin
4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Warfarin

> <Canonical_Smiles>
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3

> <MMDid>
1501

> <Molecular_Formula>
C19H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.10486

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   26.3240  -19.0009    0.0000 C   0  0
   25.1032  -18.3044    0.0000 C   0  0
   26.3240  -20.4073    0.0000 C   0  0
   27.5257  -18.2979    0.0000 C   0  0
   23.9016  -19.0009    0.0000 C   0  0
   25.1032  -16.9110    0.0000 O   0  0
   25.1032  -21.1166    0.0000 C   0  0
   23.9016  -20.4073    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C01542
HMDB02055
CPD-109

> <Synonyms>
o-Cresol
 2-Hydroxytoluene
 o-Methylphenol
o-Cresol
o-cresol

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
o-Cresol

> <Canonical_Smiles>
Cc1ccccc1O

> <MMDid>
1502

> <Molecular_Formula>
C7H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.057515

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1828    0.0000 C   0  0
    0.7138    0.2276    0.0000 C   0  0
   -0.7172    0.2276    0.0000 C   0  0
    1.4379   -0.1828    0.0000 C   0  0
   -1.4379   -0.1828    0.0000 C   0  0
    2.1586    0.2276    0.0000 C   0  0
   -2.1552    0.2276    0.0000 C   0  0
    2.8724   -0.1828    0.0000 C   0  0
   -2.8724   -0.1828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C01545
HMDB01140
CPD-371
LMFA06000028

> <Synonyms>
1-Octanal
 1-Caprylaldehyde
 1-Octylaldehyde
 1-Octaldehyde
Octanal
1-octanal
LMFA06000028

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Octanal

> <Canonical_Smiles>
CCCCCCCC=O

> <MMDid>
1503

> <Molecular_Formula>
C8H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.120115

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   22.1158  -16.5327    0.0000 C   0  0
   23.2321  -15.8889    0.0000 C   0  0
   22.1158  -17.8144    0.0000 C   0  0
   21.0054  -15.8831    0.0000 O   0  0
   24.3425  -16.5327    0.0000 O   0  0
   23.2321  -14.6072    0.0000 O   0  0
   19.9010  -17.8144    0.0000 C   0  0
   19.9010  -16.5327    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C01546
HMDB00617
2-FUROATE

> <Synonyms>
2-Furoate
 2-Furoic acid
 2-Furancarboxylic acid
 Pyromucic acid
2-Furoic acid
2-furoate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Furoate

> <Canonical_Smiles>
OC(=O)c1occc1

> <MMDid>
1504

> <Molecular_Formula>
C5H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.016045

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.4138    0.0000    0.0000 C   0  0
    0.4138    0.0000    0.0000 C   0  0
  1  2  3  0
M  END
> <Source_Id>
C01548
ACETYLENE

> <Synonyms>
Acetylene
 Ethyne
acetylene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acetylene

> <Canonical_Smiles>
C#C

> <MMDid>
1505

> <Molecular_Formula>
C2H2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
26.01565

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   -1.5828    0.7483    0.0000 C   0  0
   -1.9759    0.0931    0.0000 C   0  0
   -1.9483    1.4207    0.0000 C   0  0
   -0.5448    0.7621    0.0000 N   0  0
   -2.7310    0.1034    0.0000 C   0  0
   -2.7172    1.4276    0.0000 C   0  0
    0.1517    0.0897    0.0000 N   0  0
   -3.1069    0.7655    0.0000 C   0  0
    1.1759    0.1000    0.0000 C   0  0
   -3.8241    0.7552    0.0000 C   0  0
    1.5448   -0.5828    0.0000 C   0  0
    1.5690    0.7483    0.0000 O   0  0
   -4.2379    1.4414    0.0000 O   0  0
    2.3000   -0.5759    0.0000 C   0  0
    2.6690   -1.2448    0.0000 C   0  0  1  0  0  0
    3.4207   -1.2517    0.0000 C   0  0
    2.0000   -2.3207    0.0000 N   0  3
    3.7690   -0.5724    0.0000 O   0  0
    4.0655   -1.9172    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
  6  8  2  0
M  CHG  2  17   1  19  -1
M  END
> <Source_Id>
C01550

> <Synonyms>
Agaritine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agaritine

> <Canonical_Smiles>
[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)[O-]

> <MMDid>
1506

> <Molecular_Formula>
C12H17N3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.121907

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   21.9677  -15.6281    0.0000 C   0  0
   22.4062  -14.3008    0.0000 N   0  0
   20.5701  -15.6281    0.0000 C   0  0
   22.7921  -16.7623    0.0000 N   0  0
   21.2718  -13.4764    0.0000 C   0  0
   20.1316  -14.3008    0.0000 N   0  0
   19.7516  -16.7623    0.0000 O   0  0
   24.1837  -16.7561    0.0000 C   0  0
   21.2718  -12.0731    0.0000 O   0  0
   25.0022  -17.7505    0.0000 N   0  0
   24.7507  -15.4815    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  5  6  1  0
M  END
> <Source_Id>
C01551
HMDB00462
S-ALLANTOIN
R--ALLANTOIN
ALLANTOIN

> <Synonyms>
Allantoin
 5-Ureidohydantoin
 Glyoxyldiureide
Allantoin
(S)(+)-allantoin
(R)(-)-allantoin
allantoin

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Allantoin

> <Canonical_Smiles>
NC(=O)NC1NC(=O)NC1=O

> <MMDid>
1507

> <Molecular_Formula>
C4H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.043991

$$$$

  SciTegic01210910582D

 33 32  0  0  1  0            999 V2000
    1.3931    0.2966    0.0000 C   0  0  2  0  0  0
    0.7448   -0.0759    0.0000 N   0  0
    2.0379   -0.0759    0.0000 C   0  0
    2.0310    0.6793    0.0000 C   0  0
   -0.3483    0.3552    0.0000 C   0  0
    2.6828    0.3138    0.0000 N   0  0
    2.0276   -0.7345    0.0000 O   0  0
    2.0207    1.4241    0.0000 C   0  0
    2.7483    0.9138    0.0000 C   0  0
   -0.9966   -0.0172    0.0000 C   0  0  1  0  0  0
   -0.3483    1.1035    0.0000 O   0  0
    3.8448   -0.1310    0.0000 C   0  0  1  0  0  0
   -2.1655    0.6207    0.0000 N   0  0
   -0.3552   -0.3862    0.0000 C   0  0
    4.4931    0.2448    0.0000 C   0  0
    3.3759   -1.0621    0.0000 C   0  0
   -2.8103    0.2483    0.0000 C   0  0
   -0.9862   -0.8793    0.0000 C   0  0
    0.2345   -0.6724    0.0000 C   0  0
    5.1379   -0.1310    0.0000 C   0  0
    2.7448   -1.2034    0.0000 O   0  0
    3.7655   -1.8035    0.0000 O   0  0
   -3.4586    0.6207    0.0000 C   0  0  2  0  0  0
   -2.8103   -0.5000    0.0000 O   0  0
    5.7862    0.2448    0.0000 O   0  0
    5.1379   -0.8759    0.0000 O   0  0
   -4.1034    0.2483    0.0000 C   0  0  1  0  0  0
   -4.1069    1.0000    0.0000 O   0  0
   -4.7483    0.6207    0.0000 C   0  0
   -4.7793   -0.1310    0.0000 N   0  0
   -5.8448    0.1276    0.0000 C   0  0
   -6.4897    0.5000    0.0000 C   0  0
   -5.8517   -0.8793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
 10 13  1  0
 10 14  1  6
 12 15  1  0
 12 16  1  1
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 17 24  2  0
 20 25  1  0
 20 26  2  0
 23 27  1  0
 23 28  1  6
 27 29  1  0
 27 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <Source_Id>
C01552

> <Synonyms>
Amastatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amastatin

> <Canonical_Smiles>
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
1508

> <Molecular_Formula>
C21H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.268966

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    3.4300  -13.6500    0.0000 C   0  0
    3.4300  -15.0500    0.0000 C   0  0
    4.6424  -15.7500    0.0000 C   0  0
    5.8549  -15.0500    0.0000 C   0  0
    5.8549  -13.6500    0.0000 C   0  0
    4.6424  -12.9500    0.0000 C   0  0
    7.0673  -15.7500    0.0000 N   0  0
    8.2797  -15.0500    0.0000 C   0  0
    8.2797  -13.6500    0.0000 C   0  0
    7.0673  -12.9500    0.0000 C   0  0
    9.4922  -15.7500    0.0000 C   0  0
   10.7046  -15.0500    0.0000 C   0  0
   10.7046  -13.6500    0.0000 C   0  0
    9.4922  -12.9500    0.0000 C   0  0
    7.0673  -11.5500    0.0000 N   0  0
    8.2818  -10.8488    0.0000 C   0  0
    9.4783  -11.5398    0.0000 C   0  0
   10.6908  -10.8399    0.0000 C   0  0
   10.6909   -9.4399    0.0000 C   0  0
    9.4944   -8.7490    0.0000 C   0  0
    8.2819   -9.4488    0.0000 C   0  0
    7.0538   -8.7394    0.0000 O   0  0
    5.8489   -9.4348    0.0000 C   0  0
    9.4946   -7.3502    0.0000 N   0  0
   10.7261   -6.6392    0.0000 S   0  0
   11.9386   -5.9392    0.0000 C   0  0
   10.0268   -5.4280    0.0000 O   0  0
   11.4267   -7.8526    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <Source_Id>
C01553

> <Synonyms>
Amsacrine
 mAMSA
 4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amsacrine

> <Canonical_Smiles>
COc1c(Nc2c3ccccc3nc4ccccc24)cccc1NS(=O)(=O)C

> <MMDid>
1509

> <Molecular_Formula>
C21H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.114713

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   22.7173  -16.6212    0.0000 C   0  0  2  0  0  0
   21.5474  -15.9508    0.0000 C   0  0  1  0  0  0
   23.8936  -15.9386    0.0000 C   0  0  1  0  0  0
   22.7691  -18.0228    0.0000 C   0  0
   20.3834  -16.6334    0.0000 C   0  0  2  0  0  0
   21.5352  -14.5918    0.0000 C   0  0
   23.8996  -14.5796    0.0000 C   0  0  2  0  0  0
   26.2459  -15.9446    0.0000 C   0  0
   21.5534  -18.6444    0.0000 C   0  0
   20.3834  -17.9740    0.0000 C   0  0  1  0  0  0
   19.2377  -15.9752    0.0000 C   0  0
   20.3651  -15.0000    0.0000 C   0  0
   22.7113  -13.9093    0.0000 C   0  0
   25.0758  -13.9032    0.0000 C   0  0
   23.8995  -12.9618    0.0000 C   0  0
   26.2459  -14.5918    0.0000 C   0  0
   19.2193  -18.6505    0.0000 C   0  0
   18.0738  -16.6334    0.0000 C   0  0
   18.0738  -17.9740    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
M  END
> <Source_Id>
C01554
LMST02020056

> <Synonyms>
Androstane
 5alpha-Androstane
LMST02020056

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Androstane

> <Canonical_Smiles>
C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC2

> <MMDid>
1510

> <Molecular_Formula>
C19H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.2504

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   18.4686  -19.6907    0.0000 C   0  0  1  0  0  0
   18.4686  -21.0466    0.0000 C   0  0  1  0  0  0
   19.6428  -21.7246    0.0000 C   0  0  2  0  0  0
   20.8171  -21.0466    0.0000 C   0  0  1  0  0  0
   20.8171  -19.6907    0.0000 C   0  0  2  0  0  0
   19.6428  -19.0127    0.0000 C   0  0
   23.0083  -21.7246    0.0000 O   0  0
   25.1995  -21.0466    0.0000 C   0  0  1  0  0  0
   25.1995  -19.6907    0.0000 C   0  0  1  0  0  0
   26.3738  -21.7246    0.0000 O   0  0
   27.5480  -21.0466    0.0000 C   0  0  1  0  0  0
   27.5480  -19.6907    0.0000 C   0  0  2  0  0  0
   26.3738  -19.0127    0.0000 C   0  0
   28.7222  -21.7246    0.0000 C   0  0  1  0  0  0
   29.8966  -21.0466    0.0000 C   0  0  1  0  0  0
   29.8966  -19.6907    0.0000 C   0  0  2  0  0  0
   28.7222  -19.0127    0.0000 O   0  0
   31.0708  -19.0127    0.0000 O   0  0
   32.2451  -16.9788    0.0000 C   0  0  1  0  0  0
   31.0708  -17.6568    0.0000 C   0  0  2  0  0  0
   17.2943  -21.7246    0.0000 O   0  0
   17.2943  -19.0127    0.0000 N   0  0
   19.6428  -23.0803    0.0000 O   0  0
   22.0095  -19.0021    0.0000 N   0  0
   24.0110  -19.0044    0.0000 N   0  0
   32.2451  -15.6229    0.0000 C   0  0  2  0  0  0
   31.0708  -14.9450    0.0000 C   0  0  1  0  0  0
   29.8966  -15.6229    0.0000 C   0  0  2  0  0  0
   29.8966  -16.9788    0.0000 O   0  0
   28.7222  -23.0804    0.0000 O   0  0
   31.0928  -21.7375    0.0000 N   0  0
   32.2621  -21.0627    0.0000 C   0  0
   33.4089  -17.6508    0.0000 O   0  0
   31.0708  -13.5890    0.0000 N   0  0
   28.7446  -14.9575    0.0000 C   0  0
   33.4089  -14.9510    0.0000 O   0  0
   27.5974  -15.6197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  8  7  1  1
  8  9  1  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
  9 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 19 20  1  0
 20 18  1  1
  2 21  1  1
  1 22  1  6
  3 23  1  6
  5 24  1  6
  9 25  1  6
 16 18  1  6
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 29  1  0
 14 30  1  1
 15 31  1  1
 31 32  1  0
 19 33  1  1
 27 34  1  1
 28 35  1  6
 26 36  1  6
 35 37  1  0
M  END
> <Source_Id>
C01555

> <Synonyms>
Apramycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apramycin

> <Canonical_Smiles>
CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O

> <MMDid>
1511

> <Molecular_Formula>
C21H41N5O11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.28026

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   22.5792  -16.5447    0.0000 C   0  0
   21.3616  -15.8498    0.0000 C   0  0
   22.5792  -17.9472    0.0000 C   0  0
   23.7969  -15.8308    0.0000 C   0  0
   20.1631  -16.5447    0.0000 C   0  0
   21.3616  -14.4601    0.0000 O   0  0
   21.3616  -18.6549    0.0000 C   0  0
   23.8032  -18.6484    0.0000 O   0  0
   25.0208  -16.5320    0.0000 C   0  0
   20.1631  -17.9472    0.0000 C   0  0
   18.8307  -16.1177    0.0000 C   0  0
   22.5601  -13.7654    0.0000 C   0  0
   25.0272  -17.9472    0.0000 C   0  0
   18.8307  -18.3744    0.0000 O   0  0
   18.0149  -17.2332    0.0000 C   0  0
   26.2320  -18.6421    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 13 16  2  0
  7 10  2  0
  9 13  1  0
 14 15  1  0
M  END
> <Source_Id>
C01557
5-METHOXYFURANOCOUMARIN
D07521

> <Synonyms>
Bergapten
 5-Methoxypsoralen
 O-Methylbergaptol
 5-Methoxyfuranocoumarin
bergapten
Bergapten
 Bergaptene
 Pentaderm (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Bergapten

> <Canonical_Smiles>
COc1c2C=CC(=O)Oc2cc3occc13

> <MMDid>
1512

> <Molecular_Formula>
C12H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.04226

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   21.5667  -17.8557    0.0000 C   0  0
   22.7606  -17.1566    0.0000 C   0  0
   20.3787  -17.1753    0.0000 C   0  0
   21.5791  -19.2292    0.0000 C   0  0  1  0  0  0
   22.7668  -15.7832    0.0000 C   0  0
   25.0790  -17.1689    0.0000 C   0  0
   19.2032  -17.8619    0.0000 C   0  0
   20.3664  -15.7956    0.0000 C   0  0
   20.3912  -19.9096    0.0000 C   0  0
   22.7420  -19.9036    0.0000 O   0  0
   23.9610  -15.0903    0.0000 C   0  0
   21.5604  -15.0963    0.0000 C   0  0  2  0  0  0
   23.1806  -14.5741    0.0000 C   0  0
   25.1239  -15.7647    0.0000 C   0  0
   19.2032  -19.2230    0.0000 C   0  0  2  0  0  0
   18.0217  -17.1938    0.0000 C   0  0
   19.1847  -16.5195    0.0000 C   0  0
   23.9670  -13.5391    0.0000 C   0  0
   20.3643  -14.3140    0.0000 O   0  0
   18.0217  -19.9096    0.0000 C   0  0
   16.8524  -17.8619    0.0000 C   0  0
   25.1363  -12.8709    0.0000 C   0  0
   22.8734  -12.5107    0.0000 C   0  0
   16.8524  -19.2230    0.0000 C   0  0  1  0  0  0
   26.2994  -13.5453    0.0000 C   0  0
   15.6892  -19.8911    0.0000 O   0  0
   27.4625  -12.8772    0.0000 C   0  0
   28.6255  -13.5578    0.0000 O   0  0
   27.4686  -11.5980    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C01558

> <Synonyms>
Bile salt
 Bile acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bile salt

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
1513

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   18.5086  -16.5349    0.0000 C   0  0
   18.5086  -17.9020    0.0000 C   0  0  1  0  0  0
   19.6953  -18.5854    0.0000 C   0  0
   20.8752  -17.9020    0.0000 C   0  0
   20.8752  -16.5349    0.0000 C   0  0
   19.6953  -15.8514    0.0000 C   0  0
   22.0690  -14.4500    0.0000 C   0  0
   22.0690  -15.8169    0.0000 C   0  0
   23.2557  -16.5004    0.0000 C   0  0
   23.2557  -13.7665    0.0000 C   0  0
   24.4354  -14.4500    0.0000 C   0  0  1  0  0  0
   24.4297  -15.8169    0.0000 C   0  0  1  0  0  0
   26.7973  -15.8270    0.0000 C   0  0
   26.8032  -14.4600    0.0000 C   0  0
   25.6224  -13.7716    0.0000 C   0  0  2  0  0  0
   25.6281  -12.4046    0.0000 C   0  0  1  0  0  0
   26.8052  -11.7230    0.0000 C   0  0
   27.9858  -12.4065    0.0000 C   0  0
   29.1664  -11.7298    0.0000 C   0  0
   30.3470  -12.4132    0.0000 C   0  0
   22.0768  -18.5538    0.0000 C   0  0
   24.4234  -13.0830    0.0000 C   0  0
   24.4452  -11.7193    0.0000 C   0  0
   23.2256  -17.8489    0.0000 C   0  0
   17.3251  -18.5859    0.0000 O   0  0
   20.8677  -15.1611    0.0000 C   0  0
   31.5798  -11.7035    0.0000 C   0  0
   30.3456  -13.7923    0.0000 C   0  0
   31.5537  -13.1100    0.0000 O   0  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9 12  1  0
 19 20  1  0
  9 24  2  0
 11 10  1  0
 24 21  1  0
 10  7  1  0
  4  5  1  0
 11 22  1  1
  5  6  1  0
 16 23  1  6
  6  1  1  0
  1  2  1  0
 11 12  1  0
 13 14  1  0
 21  4  2  0
 15 14  1  1
 15 11  1  0
  2 25  1  1
 12 13  1  1
  5 26  2  0
 20 27  1  0
 20 28  1  0
 20 29  1  0
M  END
> <Source_Id>
C01561
LMST03020246

> <Synonyms>
Calcidiol
 25-Hydroxyvitamin D3
 Calcifediol
 Calcifediol anhydrous
LMST03020246

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Calcidiol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
1514

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   41.3913  -27.9444    0.0000 C   0  0
   42.5819  -28.6447    0.0000 C   0  0
   40.2007  -28.6447    0.0000 C   0  0
   41.3913  -26.5437    0.0000 C   0  0
   43.8426  -27.9444    0.0000 C   0  0
   42.5819  -30.0455    0.0000 C   0  0
   38.9400  -27.9444    0.0000 C   0  0
   40.2007  -29.8354    0.0000 O   0  0
   40.2007  -25.8433    0.0000 O   0  0
   45.0332  -28.6447    0.0000 C   0  0
   43.8426  -30.7458    0.0000 C   0  0
   38.9400  -26.5437    0.0000 C   0  0
   37.6794  -28.6447    0.0000 C   0  0
   45.0332  -30.0455    0.0000 C   0  0
   37.6794  -25.8433    0.0000 C   0  0
   36.4888  -27.9444    0.0000 C   0  0
   46.2238  -30.8159    0.0000 O   0  0
   36.4888  -26.5437    0.0000 C   0  0
   47.4844  -30.1155    0.0000 C   0  0
   35.2982  -25.8433    0.0000 O   0  0
   43.7893  -32.1294    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  9 12  1  0
 11 14  2  0
 16 18  1  0
 11 21  1  0
M  END
> <Source_Id>
C01562
CALYCOSIN

> <Synonyms>
Calycosin
calycosin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Calycosin

> <Canonical_Smiles>
COc1ccc(cc1O)C2=COc3cc(O)ccc3C2=O

> <MMDid>
1515

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1200  -16.5200    0.0000 C   0  0
   20.9083  -17.2226    0.0000 N   0  0
   23.3317  -17.2226    0.0000 O   0  0
   22.1200  -15.1214    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C01563
HMDB03551
DB04261

> <Synonyms>
Carbamate
 Carbamic acid
 Aminoformic acid
Carbamic acid
Carbamic Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Carbamate

> <Canonical_Smiles>
NC(=O)O

> <MMDid>
1516

> <Molecular_Formula>
CH3NO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
61.016379

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   24.1242  -17.0073    0.0000 C   0  0  1  0  0  0
   24.1242  -18.4084    0.0000 C   0  0
   22.9078  -19.1090    0.0000 C   0  0
   21.6986  -18.4084    0.0000 C   0  0  1  0  0  0
   21.6986  -17.0073    0.0000 C   0  0
   22.9078  -16.3067    0.0000 C   0  0
   20.4846  -19.1080    0.0000 C   0  0
   19.2718  -18.4066    0.0000 N   0  0
   25.3373  -16.3061    0.0000 C   0  0
   26.5509  -17.0059    0.0000 O   0  0
   25.3365  -14.9049    0.0000 O   0  0
   27.7641  -16.3049    0.0000 C   0  0
   28.9714  -17.0044    0.0000 C   0  0
   30.1846  -16.3032    0.0000 C   0  0
   30.1839  -14.9020    0.0000 C   0  0
   28.9701  -14.2021    0.0000 C   0  0
   27.7570  -14.9032    0.0000 C   0  0
   31.3918  -14.1979    0.0000 C   0  0
   32.6018  -14.8913    0.0000 C   0  0
   33.8119  -14.1908    0.0000 C   0  0
   35.0220  -14.8844    0.0000 O   0  0
   33.8089  -12.7896    0.0000 O   0  0
  9 11  2  0
  5  6  1  0
 10 12  1  0
  6  1  1  0
  4  7  1  6
  1  2  1  0
  7  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2  3  1  0
 15 18  1  0
  1  9  1  1
 18 19  1  0
  3  4  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
 20 22  2  0
M  END
> <Source_Id>
C01564
D07663

> <Synonyms>
Cetraxate
Cetraxate (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cetraxate

> <Canonical_Smiles>
NC[C@@H]1CC[C@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2

> <MMDid>
1517

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 C   0  0
   20.9089  -16.8722    0.0000 N   0  0
   23.3311  -15.4678    0.0000 N   0  0
  1  2  1  0
  1  3  3  0
M  END
> <Source_Id>
C01566
D00123
DB02679

> <Synonyms>
Cyanamide
 Carbodiimide
Cyanamide (JP15)
 Cyanamide (TN)
Cyanamide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyanamide

> <Canonical_Smiles>
NC#N

> <MMDid>
1518

> <Molecular_Formula>
CH2N2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
42.021798

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    1.5276    0.5138    0.0000 C   0  0  2  0  0  0
    2.1759    1.8069    0.0000 N   0  0
    0.8690    0.8897    0.0000 O   0  0
    1.5276   -0.2448    0.0000 C   0  0
    1.5241    2.1897    0.0000 C   0  0
    2.8310    2.1897    0.0000 C   0  0
    0.2207    0.5138    0.0000 C   0  0  1  0  0  0
    0.8690   -0.6276    0.0000 C   0  0
    1.5241    2.9483    0.0000 N   0  0
    0.8724    1.8172    0.0000 O   0  0
    2.8310    2.9483    0.0000 C   0  0
    0.2207   -0.2448    0.0000 C   0  0  2  0  0  0
   -0.4276    0.8897    0.0000 C   0  0
    2.1759    3.3241    0.0000 C   0  0
   -0.6207   -1.0138    0.0000 N   0  0
   -0.4276    1.6379    0.0000 O   0  0
   -1.0759    0.5138    0.0000 O   0  0
    2.1724    4.0724    0.0000 N   0  0
   -1.3000   -0.6414    0.0000 C   0  0
   -1.9483   -1.0172    0.0000 C   0  0
   -1.3035    0.1069    0.0000 O   0  0
   -1.9448   -1.7690    0.0000 C   0  0
   -1.2897   -2.1448    0.0000 N   0  0
   -2.5966   -2.1448    0.0000 C   0  0
   -1.2897   -2.9035    0.0000 C   0  0
   -2.5966   -2.9035    0.0000 C   0  0
   -1.9448   -3.2862    0.0000 N   0  0
   -0.6379   -3.2759    0.0000 N   0  0
   -1.9517   -4.1517    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  1
  9 14  2  0
 12 15  1  6
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
 27 29  1  0
  8 12  1  0
 11 14  1  0
 26 27  1  0
M  END
> <Source_Id>
C01567

> <Synonyms>
Cytomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cytomycin

> <Canonical_Smiles>
CN1CCC(CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2C(=O)O)N3C=CC(=NC3=O)N)NC1=N

> <MMDid>
1519

> <Molecular_Formula>
C17H23N7O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.176068

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.0448   -0.3966    0.0000 C   0  0
    0.3690    0.3207    0.0000 C   0  0
    0.3724   -1.1138    0.0000 C   0  0
   -0.8724   -0.4000    0.0000 C   0  0
   -0.0483    1.0310    0.0000 C   0  0
    1.1966    0.3207    0.0000 O   0  0
   -0.0414   -1.8310    0.0000 O   0  0
   -1.2931    0.3172    0.0000 O   0  0
    0.3586    1.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C01569

> <Synonyms>
D-Apiitol
 3-(Hydroxymethyl)erythritol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Apiitol

> <Canonical_Smiles>
OCC(O)C(CO)CO

> <MMDid>
1520

> <Molecular_Formula>
C5H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.07356

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   24.1763  -15.5074    0.0000 C   0  0
   24.8943  -16.7192    0.0000 C   0  0
   22.7851  -15.5711    0.0000 O   0  0
   24.8624  -14.2894    0.0000 C   0  0
   26.2919  -16.7192    0.0000 C   0  0
   21.3941  -15.5711    0.0000 C   0  0
   26.2727  -14.2701    0.0000 C   0  0
   24.1507  -13.1605    0.0000 O   0  0
   26.9844  -15.4882    0.0000 C   0  0
   26.9970  -17.8543    0.0000 C   0  0
   19.9964  -15.5202    0.0000 C   0  0
   21.3876  -14.2498    0.0000 O   0  0
   26.9522  -13.1285    0.0000 O   0  0
   26.1647  -19.2061    0.0000 O   0  0
   28.3947  -17.8414    0.0000 O   0  0
   19.3040  -16.8211    0.0000 C   0  0
   19.2849  -14.3723    0.0000 C   0  0
   17.9065  -16.8211    0.0000 C   0  0
   17.8744  -14.3914    0.0000 C   0  0
   17.1885  -15.6030    0.0000 C   0  0
   17.0742  -18.1728    0.0000 O   0  0
   17.1629  -13.2626    0.0000 O   0  0
   15.7973  -15.6159    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  7  9  2  0
 19 20  2  0
M  END
> <Source_Id>
C01572
CPD-1118

> <Synonyms>
Digallate
 Digallic acid
digallate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Digallate

> <Canonical_Smiles>
OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1

> <MMDid>
1521

> <Molecular_Formula>
C14H10O9

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.032485

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   18.1508  -17.0380    0.0000 C   0  0
   18.1508  -18.4401    0.0000 C   0  0
   19.3680  -19.1412    0.0000 C   0  0
   20.5781  -18.4401    0.0000 C   0  0
   20.5781  -17.0380    0.0000 C   0  0
   19.3680  -16.3369    0.0000 C   0  0
   21.7836  -16.3369    0.0000 C   0  0  2  0  0  0
   22.9945  -17.0308    0.0000 C   0  0  1  0  0  0
   24.2054  -16.3298    0.0000 N   0  0
   25.4164  -17.0237    0.0000 C   0  0
   21.7791  -14.9348    0.0000 O   0  0
   22.9975  -18.4330    0.0000 C   0  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  7 11  1  1
  5  6  2  0
  8 12  1  1
M  END
> <Source_Id>
C01575
DB01364

> <Synonyms>
Ephedrine
 (-)-Ephedrine
 L-Ephedrine
Ephedrine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ephedrine

> <Canonical_Smiles>
CN[C@@H](C)[C@H](O)c1ccccc1

> <MMDid>
1522

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910582D

 42 48  0  0  1  0            999 V2000
   27.7308  -19.0593    0.0000 C   0  0
   27.7308  -20.4607    0.0000 C   0  0
   28.9444  -21.1614    0.0000 C   0  0
   30.1581  -20.4607    0.0000 C   0  0
   30.1581  -19.0593    0.0000 C   0  0
   28.9444  -18.3586    0.0000 C   0  0
   31.3717  -21.1614    0.0000 C   0  0  2  0  0  0
   32.5853  -20.4607    0.0000 C   0  0  2  0  0  0
   32.5853  -19.0593    0.0000 C   0  0  1  0  0  0
   31.3717  -18.3586    0.0000 C   0  0  2  0  0  0
   26.3979  -18.6263    0.0000 O   0  0
   25.5742  -19.7600    0.0000 C   0  0
   26.3979  -20.8938    0.0000 O   0  0
   33.9181  -20.8938    0.0000 C   0  0
   34.7419  -19.7600    0.0000 O   0  0
   33.9181  -18.6263    0.0000 C   0  0
   34.3453  -22.2089    0.0000 O   0  0
   31.3717  -22.5628    0.0000 C   0  0
   30.1601  -23.2623    0.0000 C   0  0
   30.1601  -24.6637    0.0000 C   0  0
   31.3737  -25.3644    0.0000 C   0  0
   32.5853  -24.6649    0.0000 C   0  0
   32.5853  -23.2635    0.0000 C   0  0
   28.9634  -25.3548    0.0000 O   0  0
   33.7841  -25.3571    0.0000 O   0  0
   34.9736  -24.6704    0.0000 C   0  0
   27.7759  -24.6693    0.0000 C   0  0
   31.3737  -26.7670    0.0000 O   0  0
   31.3717  -16.9572    0.0000 O   0  0
   30.1601  -16.2577    0.0000 C   0  0  1  0  0  0
   30.1601  -14.8553    0.0000 C   0  0  1  0  0  0
   28.9464  -14.1546    0.0000 C   0  0  2  0  0  0
   27.7328  -14.8553    0.0000 C   0  0  1  0  0  0
   27.7328  -16.2577    0.0000 C   0  0  2  0  0  0
   28.9465  -16.9584    0.0000 O   0  0
   26.5191  -14.1546    0.0000 O   0  0
   25.3054  -14.8553    0.0000 C   0  0  1  0  0  0
   25.3054  -16.2577    0.0000 O   0  0
   26.5191  -16.9584    0.0000 C   0  0
   28.9464  -12.7532    0.0000 O   0  0
   24.0715  -14.1427    0.0000 C   0  0
   31.3910  -14.1444    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
  2 13  1  0
  8 14  1  6
 14 15  1  0
 15 16  1  0
  9 16  1  1
 14 17  2  0
  7 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  0
 24 27  1  0
 21 28  1  0
 10 29  1  1
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 30 35  1  0
 33 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 32 40  1  6
 37 41  1  1
 31 42  1  1
M  END
> <Source_Id>
C01576
DB00773

> <Synonyms>
Etoposide
 VP-16
Etoposide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Etoposide

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26

> <MMDid>
1523

> <Molecular_Formula>
C29H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.184295

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
    3.4172    1.2690    0.0000 N   0  0
    2.7000    1.5000    0.0000 C   0  0
    3.4138   -0.2241    0.0000 C   0  0  2  0  0  0
    3.8621    1.8759    0.0000 C   0  0
    2.7000    2.2586    0.0000 C   0  0
    2.0414    1.1172    0.0000 N   0  0
    2.7931    0.2241    0.0000 O   0  0
    3.1862   -0.9276    0.0000 C   0  0  1  0  0  0
    3.4207    2.4897    0.0000 N   0  0
    2.0414    2.6345    0.0000 C   0  0
    1.3931    1.5000    0.0000 C   0  0
    2.1931   -0.2138    0.0000 C   0  0  1  0  0  0
    2.4345   -0.9276    0.0000 C   0  0  1  0  0  0
    3.6310   -1.5310    0.0000 O   0  0
    1.3931    2.2586    0.0000 N   0  0
    2.0379    3.3828    0.0000 O   0  0
    0.7414    1.1276    0.0000 N   0  0
    1.4793    0.0138    0.0000 C   0  0
    2.0035   -1.5379    0.0000 O   0  0
    0.8241   -0.3552    0.0000 O   0  0
    0.0759   -0.3552    0.0000 P   0  0
   -0.6759   -0.3552    0.0000 O   0  0
    0.0931   -1.1310    0.0000 O   0  0
    0.0793    0.3966    0.0000 O   0  0
   -1.4241   -0.3552    0.0000 P   0  0
   -2.1724   -0.3552    0.0000 O   0  0
   -1.4069   -1.1621    0.0000 O   0  0
   -1.4207    0.3966    0.0000 O   0  0
   -2.8207   -0.7345    0.0000 C   0  0
   -3.4793   -0.3586    0.0000 O   0  0
   -2.8207   -1.4931    0.0000 C   0  0
   -4.1276   -0.7345    0.0000 C   0  0  1  0  0  0
   -3.4793   -1.8759    0.0000 C   0  0
   -2.1724   -1.8655    0.0000 O   0  0
   -4.1276   -1.4931    0.0000 C   0  0
   -4.7793   -0.3586    0.0000 C   0  0
   -3.4828   -2.6241    0.0000 O   0  0
   -4.7793   -1.8655    0.0000 O   0  0
   -4.7793    0.3897    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  1  1
 33 37  1  0
 35 38  1  0
 36 39  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 35  1  0
M  END
> <Source_Id>
C01581

> <Synonyms>
GDPhexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDPhexose

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)C(O)C(O)C4O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
1524

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.5345   -0.3103    0.0000 C   0  0
    0.1759    0.1034    0.0000 C   0  0
   -1.2517    0.1034    0.0000 C   0  0
    0.8931   -0.3103    0.0000 C   0  0
   -1.9621   -0.3103    0.0000 O   0  0
   -1.2517    0.9276    0.0000 O   0  0
    1.6069    0.1034    0.0000 C   0  0
    2.3207   -0.3103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C01585
HMDB00535
HEXANOATE
LMFA01010006

> <Synonyms>
Hexanoic acid
 Hexanoate
 Hexylic acid
 n-Caproic acid
Caproic acid
hexanoate
LMFA01010006

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexanoic acid

> <Canonical_Smiles>
CCCCCC(=O)O

> <MMDid>
1525

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   19.9761  -16.5354    0.0000 C   0  0
   19.9698  -15.2046    0.0000 C   0  0
   18.8168  -17.2041    0.0000 C   0  0
   21.1415  -17.2041    0.0000 C   0  0
   21.7165  -14.3162    0.0000 N   0  0
   18.8106  -14.5420    0.0000 O   0  0
   18.8168  -18.5535    0.0000 C   0  0
   21.1415  -18.5535    0.0000 C   0  0
   22.8697  -15.1247    0.0000 C   0  0
   19.9761  -19.2344    0.0000 C   0  0
   24.0289  -14.4562    0.0000 C   0  0
   25.1761  -15.1309    0.0000 O   0  0
   23.9897  -13.2344    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  8 10  1  0
M  END
> <Source_Id>
C01586
HMDB00714
CPD-425

> <Synonyms>
Hippurate
 Hippuric acid
 N-Benzoylglycine
 Benzoylaminoacetic acid
Hippuric acid
hippurate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hippurate

> <Canonical_Smiles>
OC(=O)CNC(=O)c1ccccc1

> <MMDid>
1526

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   26.6332  -16.3239    0.0000 O   0  0
   25.4211  -17.0246    0.0000 C   0  0
   24.2081  -16.3251    0.0000 C   0  0
   25.4217  -18.4247    0.0000 O   0  0
   22.9960  -17.0258    0.0000 C   0  0
   21.7888  -16.3235    0.0000 C   0  0
   20.5768  -17.0243    0.0000 C   0  0
   20.5774  -18.4244    0.0000 C   0  0
   21.7903  -19.1237    0.0000 C   0  0
   23.0023  -18.4229    0.0000 C   0  0
   19.3652  -19.1249    0.0000 C   0  0
   18.1523  -18.4256    0.0000 C   0  0
   16.9402  -19.1262    0.0000 C   0  0
   18.1516  -17.0255    0.0000 C   0  0
   24.2073  -14.9197    0.0000 C   0  0
  2  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  1  2  1  0
 11 12  1  0
 12 13  1  0
  2  3  1  0
 12 14  1  0
  3 15  1  0
M  END
> <Source_Id>
C01588
HMDB01925
D00126
DB01050

> <Synonyms>
Ibuprofen
Ibuprofen
Ibuprofen (JP15/USP/INN)
 Advil (TN)
 Motrin (TN)
Ibuprofen

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Ibuprofen

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=O)O

> <MMDid>
1527

> <Molecular_Formula>
C13H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.13068

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   21.0635  -15.8748    0.0000 C   0  0
   21.0635  -17.0941    0.0000 C   0  0
   22.1200  -15.2566    0.0000 N   0  0
   23.1765  -17.0941    0.0000 N   0  0
   23.1765  -15.8748    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  2  0
M  END
> <Source_Id>
C01589
HMDB01525
IMIDAZOLE-RING

> <Synonyms>
Imidazole
 Glyoxaline
 1,3-Diazole
Imidazole
imidazole

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Imidazole

> <Canonical_Smiles>
c1c[nH]cn1

> <MMDid>
1528

> <Molecular_Formula>
C3H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.037448

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -0.7724   -0.3828    0.0000 C   0  0
   -0.7724    0.4483    0.0000 C   0  0
   -0.0690   -0.7828    0.0000 C   0  0
   -1.4793   -0.7828    0.0000 C   0  0
   -1.4793    0.8759    0.0000 C   0  0
   -0.0690    0.8759    0.0000 O   0  0
    0.6724   -0.3828    0.0000 C   0  0
   -0.0690   -1.6069    0.0000 O   0  0
   -2.1828   -0.3828    0.0000 C   0  0
   -1.4793   -1.5931    0.0000 O   0  0
   -2.1828    0.4828    0.0000 C   0  0
   -1.4793    1.6965    0.0000 C   0  0
    0.6724    0.4828    0.0000 C   0  0
    1.3759   -0.8138    0.0000 C   0  0
   -2.8931    0.9069    0.0000 O   0  0
   -0.7724    2.0966    0.0000 C   0  0
    1.3759   -1.6483    0.0000 C   0  0
    2.0862   -0.3828    0.0000 C   0  0
   -0.7724    2.9172    0.0000 C   0  0
    2.0862   -2.0414    0.0000 C   0  0
    0.6414   -2.0690    0.0000 O   0  0
    2.8207   -0.7828    0.0000 C   0  0
   -0.0621    3.3241    0.0000 C   0  0
   -1.4793    3.2966    0.0000 C   0  0
    2.7862   -1.6483    0.0000 C   0  0
    3.4931   -2.1034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 19 24  1  0
 20 25  2  0
 25 26  1  0
  7 13  1  0
  9 11  2  0
 22 25  1  0
M  END
> <Source_Id>
C01590

> <Synonyms>
Kievitone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kievitone

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)C(COc12)c3ccc(O)cc3O)C

> <MMDid>
1529

> <Molecular_Formula>
C20H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.12599

$$$$

  SciTegic01210910582D

 30 29  0  0  1  0            999 V2000
   -0.6931   -0.2897    0.0000 C   0  0
   -1.4069    0.1241    0.0000 N   0  0
    0.0241    0.1241    0.0000 C   0  0
   -0.6931   -1.1172    0.0000 C   0  0
   -2.1241   -0.2897    0.0000 C   0  0
    0.7414   -0.2897    0.0000 N   0  0
    0.0241    0.9517    0.0000 O   0  0
    0.0241   -1.5345    0.0000 C   0  0
   -2.8414    0.1241    0.0000 C   0  0  2  0  0  0
   -2.1241   -1.1172    0.0000 O   0  0
    1.4552    0.1241    0.0000 C   0  0
    0.7414   -1.1138    0.0000 C   0  0
    0.0276   -2.3655    0.0000 C   0  0
   -2.8414    0.9517    0.0000 C   0  0
   -3.5586   -0.2897    0.0000 N   0  0
    2.1724   -0.2897    0.0000 C   0  0
    1.4552    0.9517    0.0000 C   0  0
   -2.1241    1.3690    0.0000 C   0  0
   -4.2759    0.1241    0.0000 C   0  0
    2.8862    0.1241    0.0000 C   0  0
    2.1724    1.3690    0.0000 O   0  0
   -2.1241    2.1966    0.0000 C   0  0
   -1.4069    0.9552    0.0000 C   0  0
   -4.9862   -0.2897    0.0000 C   0  0
   -4.2759    0.9517    0.0000 O   0  0
    3.6034   -0.2897    0.0000 C   0  0
    4.3207    0.1241    0.0000 N   0  0
    5.0379   -0.2897    0.0000 C   0  0
    5.0379   -1.1172    0.0000 N   0  0
    5.7552    0.1241    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  1
 11 16  1  0
 11 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C01591

> <Synonyms>
Leupeptin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leupeptin

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O

> <MMDid>
1530

> <Molecular_Formula>
C20H38N6O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.295454

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   20.3333  -15.1493    0.0000 C   0  0
   21.5508  -14.4317    0.0000 C   0  0
   19.1096  -14.4508    0.0000 C   0  0
   20.3333  -16.5589    0.0000 C   0  0
   22.7809  -15.1430    0.0000 C   0  0
   21.5443  -13.2513    0.0000 O   0  0
   17.9050  -15.1493    0.0000 C   0  0
   19.1031  -13.2006    0.0000 O   0  0
   19.1096  -17.2702    0.0000 C   0  0
   22.7237  -16.5654    0.0000 C   0  0
   17.9050  -16.5589    0.0000 C   0  0
   23.9983  -17.2637    0.0000 C   0  0
   21.5892  -17.2637    0.0000 O   0  0
   16.6940  -17.2509    0.0000 O   0  0
   24.0048  -18.6541    0.0000 C   0  0
   25.2029  -16.5717    0.0000 C   0  0
   25.2029  -19.3589    0.0000 C   0  0
   26.4075  -17.2574    0.0000 C   0  0
   26.4139  -18.6541    0.0000 C   0  0
   27.6248  -19.3461    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  9 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C01592

> <Synonyms>
Licodione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Licodione

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)CC(=O)c2ccc(O)cc2O

> <MMDid>
1531

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   23.4820  -16.8495    0.0000 C   0  0  1  0  0  0
   22.2904  -17.5582    0.0000 C   0  0  1  0  0  0
   24.6928  -17.5456    0.0000 C   0  0  2  0  0  0
   23.4820  -15.4694    0.0000 C   0  0  1  0  0  0
   23.4571  -18.4166    0.0000 O   0  0
   21.0924  -16.8744    0.0000 C   0  0  1  0  0  0
   22.2904  -18.9319    0.0000 C   0  0
   21.7555  -16.1543    0.0000 C   0  0
   26.0412  -17.1757    0.0000 C   0  0
   22.2715  -14.7859    0.0000 C   0  0
   24.6864  -14.7608    0.0000 C   0  0  2  0  0  0
   23.3503  -13.8513    0.0000 C   0  0
   19.9132  -17.5582    0.0000 C   0  0  2  0  0  0
   21.0473  -15.3754    0.0000 C   0  0
   21.0924  -19.6344    0.0000 C   0  0
   23.4695  -19.7555    0.0000 O   0  0
   26.9373  -16.3370    0.0000 O   0  0
   27.0637  -18.2230    0.0000 O   0  0
   24.6802  -13.3996    0.0000 C   0  0
   25.7591  -15.3252    0.0000 O   0  0
   19.9132  -18.9319    0.0000 C   0  0  1  0  0  0
   18.5897  -17.2133    0.0000 C   0  0  1  0  0  0
   20.8729  -16.5608    0.0000 C   0  0
   23.8773  -12.2895    0.0000 C   0  0
   25.9848  -12.9794    0.0000 C   0  0
   18.6650  -19.4712    0.0000 C   0  0  1  0  0  0
   17.7806  -18.3996    0.0000 O   0  0
   18.0033  -15.9534    0.0000 C   0  0
   20.4840  -15.3773    0.0000 O   0  0
   24.6928  -11.1917    0.0000 C   0  0
   25.9786  -11.6182    0.0000 O   0  0
   18.6650  -21.2349    0.0000 C   0  0
   17.2944  -19.9218    0.0000 C   0  0
   18.6913  -14.8997    0.0000 C   0  0
   18.4403  -13.6640    0.0000 O   0  0
   19.8893  -14.2474    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  0
  9 18  2  0
 11 19  1  6
 11 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  1
 19 24  1  0
 19 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  0
 24 30  2  0
 25 31  1  0
 26 32  1  6
 26 33  1  1
 28 34  1  0
 34 35  1  0
 34 36  2  0
  3  5  1  1
 10 14  1  0
 21 15  1  1
 26 27  1  0
 30 31  1  0
M  END
> <Source_Id>
C01593

> <Synonyms>
Limonoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Limonoate

> <Canonical_Smiles>
CC1(C)O[C@@H](CC(=O)O)[C@@]2(CO)[C@H]1CC(=O)[C@]3(C)[C@@H]2CC[C@@](C)([C@@H](O)c4cocc4)[C@@]35O[C@@H]5C(=O)O

> <MMDid>
1532

> <Molecular_Formula>
C26H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.2152

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   22.4730  -15.4493    0.0000 C   0  0  2  0  0  0
   21.2468  -14.7459    0.0000 O   0  0
   22.4730  -16.8495    0.0000 C   0  0  1  0  0  0
   23.8962  -13.9759    0.0000 O   0  0
   20.0273  -15.4493    0.0000 C   0  0  1  0  0  0
   21.2468  -17.5529    0.0000 C   0  0  2  0  0  0
   23.6862  -17.5529    0.0000 O   0  0
   25.3029  -13.9759    0.0000 C   0  0
   20.0273  -16.8495    0.0000 C   0  0  2  0  0  0
   18.8270  -14.7459    0.0000 C   0  0
   21.2468  -19.0933    0.0000 O   0  0
   25.2458  -15.3246    0.0000 C   0  0
   25.3029  -12.5692    0.0000 C   0  0
   26.6332  -13.9759    0.0000 C   0  0
   18.8270  -17.5529    0.0000 O   0  0
   17.7494  -15.6494    0.0000 O   0  0
   25.3287  -16.7249    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  6
 10 16  1  0
 12 17  3  0
  6  9  1  0
M  END
> <Source_Id>
C01594

> <Synonyms>
Linamarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linamarin

> <Canonical_Smiles>
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
1533

> <Molecular_Formula>
C10H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.105589

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.5222  -16.1830    0.0000 C   0  0
   22.8341  -14.8795    0.0000 C   0  0
   24.9309  -16.2024    0.0000 N   0  0
   22.7951  -17.3969    0.0000 O   0  0
   21.4189  -14.9301    0.0000 C   0  0
   20.6983  -16.1440    0.0000 C   0  0
   19.3741  -16.1636    0.0000 O   0  0
   21.3864  -17.3775    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C01596

> <Synonyms>
Maleamate
 Maleamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maleamate

> <Canonical_Smiles>
NC(=O)\C=C/C(=O)O

> <MMDid>
1534

> <Molecular_Formula>
C4H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.026944

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   20.6008  -16.1246    0.0000 C   0  0
   20.6008  -14.7715    0.0000 C   0  0
   22.9442  -16.1246    0.0000 C   0  0
   19.4261  -16.8074    0.0000 C   0  0
   21.7693  -14.0950    0.0000 N   0  0
   19.4261  -14.1010    0.0000 C   0  0
   22.9442  -14.7715    0.0000 C   0  0
   23.8153  -17.0718    0.0000 C   0  0
   18.2697  -16.1246    0.0000 C   0  0
   18.2697  -14.7715    0.0000 C   0  0
   25.0369  -16.6573    0.0000 C   0  0
   17.1073  -16.7889    0.0000 O   0  0
   26.1240  -17.6684    0.0000 N   0  0
   15.9509  -16.1123    0.0000 C   0  0
   27.4158  -17.2540    0.0000 C   0  0
   28.3629  -18.2711    0.0000 C   0  0
   27.9763  -16.0324    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C01598
HMDB01389
DB01065

> <Synonyms>
Melatonin
 N-Acetyl-5-methoxytryptamine
Melatonin
Melatonin

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Melatonin

> <Canonical_Smiles>
COc1ccc2[nH]cc(CCNC(=O)C)c2c1

> <MMDid>
1535

> <Molecular_Formula>
C13H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.121178

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   22.7588  -15.1015    0.0000 C   0  0
   21.5488  -15.8030    0.0000 C   0  0
   23.9755  -15.8030    0.0000 C   0  0
   20.3386  -15.1015    0.0000 C   0  0
   25.1855  -15.1015    0.0000 C   0  0
   19.1221  -15.8030    0.0000 C   0  0
   26.3956  -15.8030    0.0000 C   0  0
   17.9120  -15.1015    0.0000 C   0  0
   26.3956  -17.4798    0.0000 O   0  0
   27.6058  -15.0950    0.0000 O   0  0
   16.7018  -15.8030    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
M  END
> <Source_Id>
C01601
HMDB00847
CPD-8505
LMFA01010009

> <Synonyms>
Nonanoic acid
 Nonanoate
 Pelargonic acid
Pelargonic acid
pelargonate
LMFA01010009

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nonanoic acid

> <Canonical_Smiles>
CCCCCCCCC(=O)O

> <MMDid>
1536

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   21.5371  -15.0853    0.0000 C   0  0
   20.3201  -15.7833    0.0000 C   0  0
   22.7477  -15.7833    0.0000 C   0  0
   21.5371  -13.6760    0.0000 C   0  0
   20.3138  -17.1098    0.0000 O   0  0
   19.1095  -15.0853    0.0000 C   0  0
   23.9519  -15.0916    0.0000 C   0  0
   22.7414  -17.1798    0.0000 O   0  0
   20.3201  -12.9651    0.0000 C   0  0
   22.7477  -12.9842    0.0000 O   0  0
   19.1095  -17.8779    0.0000 C   0  0  2  0  0  0
   19.1095  -13.6760    0.0000 C   0  0
   23.9583  -13.6953    0.0000 C   0  0
   17.8861  -17.1798    0.0000 O   0  0
   19.1095  -19.2870    0.0000 C   0  0  1  0  0  0
   17.8990  -12.9842    0.0000 O   0  0
   25.1625  -13.0098    0.0000 C   0  0
   16.6819  -17.8779    0.0000 C   0  0  1  0  0  0
   17.8861  -19.9981    0.0000 C   0  0  2  0  0  0
   20.3201  -19.9790    0.0000 O   0  0
   25.1625  -11.6007    0.0000 C   0  0
   26.3731  -13.7081    0.0000 C   0  0
   16.6819  -19.2870    0.0000 C   0  0  2  0  0  0
   15.4776  -17.1798    0.0000 C   0  0
   17.8861  -21.3944    0.0000 O   0  0
   26.3731  -10.8896    0.0000 C   0  0
   27.5901  -13.0098    0.0000 C   0  0
   15.4713  -19.9790    0.0000 O   0  0
   15.4776  -15.7898    0.0000 O   0  0
   27.5901  -11.6007    0.0000 C   0  0
   28.8007  -10.9090    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
 11  5  1  1
  6 12  2  0
  7 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  6
 17 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  1  0
 22 27  2  0
 23 28  1  6
 24 29  1  0
 26 30  2  0
 30 31  1  0
  9 12  1  0
 19 23  1  0
 27 30  1  0
M  END
> <Source_Id>
C01604

> <Synonyms>
Phlorizin
 Phlorhizin
 Phloridzin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phlorizin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1537

> <Molecular_Formula>
C21H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.13695

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.1207   -0.4138    0.0000 C   0  0
   -0.1207    0.4138    0.0000 C   0  0
   -0.8310   -0.8241    0.0000 C   0  0
    0.5966   -0.8241    0.0000 C   0  0
   -0.8310    0.8241    0.0000 C   0  0
    0.5966    0.8241    0.0000 C   0  0
   -1.5483   -0.4138    0.0000 C   0  0
    1.3103   -0.4103    0.0000 O   0  0
    0.5966   -1.6483    0.0000 O   0  0
   -1.5483    0.4138    0.0000 C   0  0
    1.3103    0.4103    0.0000 O   0  0
    0.5966    1.6483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 10  2  0
M  END
> <Source_Id>
C01606
HMDB02107
PHTHALATE
DB02746

> <Synonyms>
Phthalate
 Phthalic acid
 1,2-Benzenedicarboxylic acid
Phthalic acid
phthalate
Phthalic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phthalate

> <Canonical_Smiles>
OC(=O)c1ccccc1C(=O)O

> <MMDid>
1538

> <Molecular_Formula>
C8H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.02661

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
    1.3345   -0.4414    0.0000 C   0  0
    0.6207   -0.0276    0.0000 C   0  0
    2.0448   -0.0276    0.0000 C   0  0
   -0.0931   -0.4414    0.0000 C   0  0
    0.6207    0.8000    0.0000 C   0  0
    2.7655   -0.4414    0.0000 C   0  0
   -0.8103   -0.0276    0.0000 C   0  0
    3.4793   -0.0276    0.0000 C   0  0
   -1.5207   -0.4414    0.0000 C   0  0
    4.1931   -0.4310    0.0000 C   0  0
    3.4793    0.8000    0.0000 C   0  0
   -2.2379   -0.0276    0.0000 C   0  0
    4.8862    0.0172    0.0000 C   0  0
   -2.9517   -0.4414    0.0000 C   0  0
   -2.2379    0.8000    0.0000 C   0  0
    5.6207   -0.3655    0.0000 O   0  0
    4.8483    0.8379    0.0000 O   0  0
   -3.6655   -0.0276    0.0000 C   0  0
   -4.3828   -0.4414    0.0000 C   0  0
   -5.0931   -0.0276    0.0000 C   0  0
   -5.8103   -0.4414    0.0000 C   0  0
   -5.0931    0.8000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C01607
HMDB00801
LMFA01020251

> <Synonyms>
Phytanate
 Phytanic acid
Phytanic acid
LMFA01020251

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phytanate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O

> <MMDid>
1539

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   21.6417  -19.0786    0.0000 C   0  0
   21.6417  -20.4557    0.0000 C   0  0
   22.8309  -18.3776    0.0000 C   0  0
   20.4462  -18.3965    0.0000 C   0  0
   22.8434  -21.1442    0.0000 S   0  0
   20.4462  -21.1504    0.0000 C   0  0
   24.0327  -19.0724    0.0000 C   0  0
   22.8247  -17.0194    0.0000 O   0  0
   19.2695  -19.0786    0.0000 C   0  0
   23.9752  -20.4619    0.0000 N   0  0
   21.2912  -22.1144    0.0000 O   0  0
   24.2329  -22.0643    0.0000 O   0  0
   19.2695  -20.4557    0.0000 C   0  0
   25.2092  -18.3840    0.0000 C   0  0
   25.2218  -21.1378    0.0000 C   0  0
   25.2031  -17.0257    0.0000 O   0  0
   26.3932  -19.0594    0.0000 N   0  0
   27.5703  -18.3716    0.0000 C   0  0
   28.7479  -19.0436    0.0000 N   0  0
   29.9249  -18.3558    0.0000 C   0  0
   29.9178  -16.9927    0.0000 C   0  0
   28.7338  -16.3171    0.0000 C   0  0
   27.5569  -17.0049    0.0000 C   0  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 10 15  1  0
 14 16  2  0
  7 10  1  0
  9 13  1  0
 14 17  1  0
  1  2  2  0
 17 18  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <Source_Id>
C01608

> <Synonyms>
Piroxicam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piroxicam

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3

> <MMDid>
1540

> <Molecular_Formula>
C15H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.062678

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   25.3084  -15.5410    0.0000 N   0  0
   26.3782  -16.2893    0.0000 C   0  0
   24.0165  -15.9678    0.0000 C   0  0  1  0  0  0
   25.7937  -14.1381    0.0000 C   0  0
   27.6174  -15.3715    0.0000 C   0  0
   26.3726  -17.7158    0.0000 N   0  0
   23.5838  -17.2246    0.0000 C   0  0  1  0  0  0
   22.8766  -15.1085    0.0000 O   0  0
   27.2492  -14.1498    0.0000 N   0  0
   28.8802  -15.9327    0.0000 C   0  0
   27.7754  -18.3062    0.0000 C   0  0
   22.1926  -17.2246    0.0000 C   0  0
   24.2445  -18.3645    0.0000 O   0  0
   21.7658  -15.9095    0.0000 C   0  0  1  0  0  0
   28.9038  -17.4235    0.0000 N   0  0
   29.9907  -15.1027    0.0000 N   0  0
   21.3742  -18.3588    0.0000 N   0  0
   20.4330  -15.4709    0.0000 C   0  0
   31.2770  -15.6521    0.0000 C   0  0
   29.9671  -13.7113    0.0000 C   0  0
   22.0641  -19.5629    0.0000 C   0  0
   19.3924  -16.4064    0.0000 O   0  0
   21.3566  -20.7730    0.0000 C   0  0  2  0  0  0
   23.4611  -19.4989    0.0000 O   0  0
   22.0524  -21.9773    0.0000 C   0  0
   23.4494  -21.9773    0.0000 C   0  0
   24.1392  -23.1874    0.0000 C   0  0
   24.1509  -20.7789    0.0000 C   0  0
   25.5305  -23.1932    0.0000 C   0  0
   25.5422  -20.7789    0.0000 C   0  0
   26.2320  -21.9890    0.0000 C   0  0
   27.6291  -21.9948    0.0000 O   0  0
   28.3248  -20.7730    0.0000 C   0  0
   19.9595  -20.7673    0.0000 N   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
  5  9  1  0
 11 15  1  0
 12 14  1  0
 30 31  1  0
 23 34  1  6
M  END
> <Source_Id>
C01610

> <Synonyms>
Puromycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Puromycin

> <Canonical_Smiles>
COc1ccc(C[C@H](N)C(=O)NC2[C@@H](CO)O[C@H]([C@@H]2O)n3cnc4c(ncnc34)N(C)C)cc1

> <MMDid>
1541

> <Molecular_Formula>
C22H29N7O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.223018

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    3.6483    1.3586    0.0000 C   0  0  2  0  0  0
    3.1345    0.8483    0.0000 O   0  0
    4.2345    1.7828    0.0000 O   0  0
    3.8724    0.6724    0.0000 C   0  0  2  0  0  0
    2.9621    1.5793    0.0000 C   0  0
    2.5138    0.4862    0.0000 C   0  0  1  0  0  0
    4.8207    1.3586    0.0000 C   0  0  1  0  0  0
    4.5966    0.6724    0.0000 C   0  0  1  0  0  0
    3.4517    0.0897    0.0000 O   0  0
    2.8103    2.2862    0.0000 O   0  0
    1.8828    0.8448    0.0000 O   0  0
    2.5138   -0.2379    0.0000 C   0  0  1  0  0  0
    5.5069    1.5793    0.0000 C   0  0
    5.0172    0.0897    0.0000 O   0  0
    1.2621    0.4793    0.0000 C   0  0  2  0  0  0
    1.8897   -0.6000    0.0000 C   0  0  2  0  0  0
    3.1414   -0.5966    0.0000 O   0  0
    6.0414    1.0966    0.0000 O   0  0
    0.6379    0.8379    0.0000 C   0  0
    1.2655   -0.2414    0.0000 C   0  0  2  0  0  0
    1.8931   -1.3207    0.0000 O   0  0
    0.0138    0.4759    0.0000 O   0  0
    0.6414   -0.6034    0.0000 O   0  0
   -0.6103    0.1172    0.0000 C   0  0  1  0  0  0
   -1.2310    0.4759    0.0000 O   0  0
   -0.6103   -0.6034    0.0000 C   0  0  1  0  0  0
   -1.8586    0.1172    0.0000 C   0  0  2  0  0  0
   -1.2310   -0.9655    0.0000 C   0  0  2  0  0  0
    0.0172   -0.9655    0.0000 O   0  0
   -2.4828    0.4793    0.0000 C   0  0
   -1.8586   -0.6034    0.0000 C   0  0  1  0  0  0
   -1.2310   -1.6862    0.0000 O   0  0
   -3.1069    0.1172    0.0000 O   0  0
   -2.4828   -0.9655    0.0000 O   0  0
   -3.7345   -0.2448    0.0000 C   0  0  1  0  0  0
   -4.3586    0.1172    0.0000 O   0  0
   -3.7345   -0.9655    0.0000 C   0  0  1  0  0  0
   -4.9828   -0.2448    0.0000 C   0  0  1  0  0  0
   -4.3586   -1.3276    0.0000 C   0  0  2  0  0  0
   -3.1103   -1.3241    0.0000 O   0  0
   -4.9828   -0.9655    0.0000 C   0  0  1  0  0  0
   -5.6103    0.1172    0.0000 C   0  0
   -4.3586   -2.0483    0.0000 O   0  0
   -5.6103   -1.3276    0.0000 O   0  0
   -6.2345   -0.2448    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  1
 27 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  1
 35 33  1  6
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  1
 42 45  1  0
  7  8  1  0
 16 20  1  0
 28 31  1  0
 39 41  1  0
M  END
> <Source_Id>
C01613
HMDB03553
C01613

> <Synonyms>
Stachyose
Stachyose
Stachyose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Stachyose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1542

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   24.8370  -17.0267    0.0000 S   0  0
   23.5062  -17.0329    0.0000 C   0  0
   24.8308  -18.4914    0.0000 O   0  0
   24.8826  -15.6259    0.0000 O   0  0
   26.1495  -17.0207    0.0000 O   0  0
   22.4318  -17.8203    0.0000 C   0  0
   20.7285  -17.1426    0.0000 N   0  0
   19.4559  -16.4899    0.0000 C   0  0  2  0  0  0
   19.4375  -15.0675    0.0000 C   0  0
   18.3326  -17.2347    0.0000 C   0  0
   20.6647  -14.2348    0.0000 O   0  0
   18.2227  -14.2189    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C01616

> <Synonyms>
Tauropine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tauropine

> <Canonical_Smiles>
C[C@H](NCCS(=O)(=O)O)C(=O)O

> <MMDid>
1543

> <Molecular_Formula>
C5H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.035795

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    0.5798   -4.9283    0.0000 C   0  0
    0.5798   -4.1042    0.0000 C   0  0
    1.2936   -5.3421    0.0000 C   0  0
   -0.1374   -5.3421    0.0000 C   0  0
    1.2936   -3.6904    0.0000 O   0  0
   -0.1374   -3.6904    0.0000 C   0  0
    2.0074   -4.9283    0.0000 C   0  0  1  0  0  0
    1.2936   -6.1663    0.0000 O   0  0
   -0.8477   -4.9283    0.0000 C   0  0
   -0.1374   -6.1663    0.0000 O   0  0
    2.0074   -4.1042    0.0000 C   0  0  1  0  0  0
   -0.8477   -4.1042    0.0000 C   0  0
    2.7247   -5.3421    0.0000 O   0  0
    2.7247   -3.6904    0.0000 C   0  0
   -1.5650   -3.6904    0.0000 O   0  0
    2.7212   -2.8663    0.0000 C   0  0
    3.4350   -4.1042    0.0000 C   0  0
    3.4350   -2.4559    0.0000 C   0  0
    4.1523   -3.6939    0.0000 C   0  0
    4.1523   -2.8663    0.0000 C   0  0
    4.8661   -2.4559    0.0000 O   0  0
    4.8660   -4.1078    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
 11 14  1  6
 12 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
  7 11  1  0
  9 12  1  0
 19 20  2  0
 19 22  1  0
M  END
> <Source_Id>
C01617

> <Synonyms>
Taxifolin
 Dihydroquercetin
 (+)-Dihydroquercetin
 (+)-Taxifolin
 trans-Dihydroquercetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxifolin

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
1544

> <Molecular_Formula>
C15H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.058305

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    7.7941   -8.3772    0.0000 C   0  0  2  0  0  0
    7.0699   -8.7944    0.0000 C   0  0  2  0  0  0
    8.5044   -8.7944    0.0000 C   0  0  2  0  0  0
    7.7941   -7.5496    0.0000 C   0  0
    7.0699   -9.6323    0.0000 C   0  0
    6.3527   -8.3772    0.0000 C   0  0
    7.0699   -8.0151    0.0000 C   0  0
    9.2182   -8.3909    0.0000 C   0  0  1  0  0  0
    8.5044   -9.6323    0.0000 C   0  0
    8.5044   -7.1565    0.0000 C   0  0
    7.7941  -10.0461    0.0000 C   0  0
    6.3527  -10.0461    0.0000 C   0  0
    5.6389   -8.7944    0.0000 C   0  0
    9.2182   -7.5806    0.0000 C   0  0  2  0  0  0
    9.9355   -8.8082    0.0000 C   0  0
    5.6389   -9.6323    0.0000 C   0  0
    9.9286   -7.1668    0.0000 O   0  0
    9.2182   -6.7289    0.0000 C   0  0
    4.9355  -10.0496    0.0000 O   0  0
    9.9333   -9.6250    0.0000 C   0  0
   10.6458  -10.0333    0.0000 C   0  0
   10.6458  -10.8542    0.0000 O   0  0
   11.3596   -9.6197    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  8 14  1  0
  8 15  1  1
 12 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  2  0
  9 11  1  0
 10 14  1  0
 13 16  1  0
 15 20  1  0
  1  2  1  0
 20 21  1  0
  1  3  1  0
 21 22  1  0
  1  4  1  1
 21 23  2  0
M  END
> <Source_Id>
C01618

> <Synonyms>
Testolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Testolate

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC(=O)O

> <MMDid>
1545

> <Molecular_Formula>
C19H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.19876

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   21.0070  -14.3973    0.0000 C   0  0
   21.9816  -13.3840    0.0000 C   0  0
   21.3946  -15.7595    0.0000 C   0  0
   19.6448  -14.0540    0.0000 C   0  0
   23.3438  -13.7162    0.0000 C   0  0
   20.4201  -16.7673    0.0000 C   0  0
   18.6758  -15.0563    0.0000 C   0  0
   23.7480  -15.0396    0.0000 C   0  0
   24.2906  -12.6919    0.0000 C   0  0
   19.0689  -16.4018    0.0000 C   0  0
   22.7900  -16.0696    0.0000 N   0  0
   25.1102  -15.3719    0.0000 O   0  0
   25.6363  -12.9964    0.0000 S   0  0
   23.1998  -17.3930    0.0000 C   0  0
   22.2308  -18.4286    0.0000 C   0  0
   20.8686  -18.0741    0.0000 O   0  0
   22.6883  -19.9086    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  7 10  1  0
M  END
> <Source_Id>
C01619
DB01654

> <Synonyms>
Thiorphan
Thiorphan

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Thiorphan

> <Canonical_Smiles>
OC(=O)CNC(=O)C(CS)Cc1ccccc1

> <MMDid>
1546

> <Molecular_Formula>
C12H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.077265

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.0133  -15.8559    0.0000 C   0  0
   22.0133  -17.2760    0.0000 C   0  0
   21.9760  -14.4294    0.0000 C   0  0
   23.4334  -15.8559    0.0000 O   0  0
   22.0133  -18.7025    0.0000 C   0  0
   20.7766  -17.2760    0.0000 O   0  0
   23.2305  -13.7161    0.0000 O   0  0
   20.7569  -13.7292    0.0000 O   0  0
   23.4334  -18.7025    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C01620
LMFA01050097

> <Synonyms>
Threonate
 L-Threonate
LMFA01050097

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Threonate

> <Canonical_Smiles>
OCC(O)C(O)C(=O)O

> <MMDid>
1547

> <Molecular_Formula>
C4H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.037175

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   21.3580  -15.9097    0.0000 C   0  0
   21.3580  -17.2991    0.0000 C   0  0
   22.5636  -15.1989    0.0000 C   0  0
   20.1461  -15.2181    0.0000 C   0  0
   20.1461  -18.0098    0.0000 C   0  0
   22.5763  -18.0035    0.0000 C   0  0
   23.8135  -15.9097    0.0000 C   0  0
   22.5571  -13.8158    0.0000 C   0  0
   18.9470  -15.9097    0.0000 C   0  0
   18.9470  -17.2991    0.0000 C   0  0
   20.1397  -19.3867    0.0000 C   0  0
   23.7944  -17.3056    0.0000 C   0  0
   23.7500  -13.1243    0.0000 N   0  0
   21.3580  -13.1306    0.0000 S   0  0
   17.7541  -17.9844    0.0000 O   0  0
   18.9470  -20.0719    0.0000 F   0  0
   21.3326  -20.0783    0.0000 F   0  0
   20.1908  -20.9420    0.0000 F   0  0
   25.3045  -13.9744    0.0000 C   0  0
   23.7438  -11.6710    0.0000 C   0  0
   16.5612  -17.2929    0.0000 C   0  0
   26.4847  -13.2638    0.0000 C   0  0
   27.6903  -13.9301    0.0000 O   0  0
   26.4466  -11.9506    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 13 19  1  0
 13 20  1  0
 15 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C01621
D02323
DB02383

> <Synonyms>
Tolrestat
Tolrestat (USAN/INN)
 Alredase (TN)
Tolrestat

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tolrestat

> <Canonical_Smiles>
COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(=O)O

> <MMDid>
1548

> <Molecular_Formula>
C16H14F3NO3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.0646496

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   28.6374  -17.7691    0.0000 C   0  0  2  0  0  0
   29.3370  -16.1326    0.0000 N   0  0
   27.6169  -17.0438    0.0000 O   0  0
   28.2460  -18.9629    0.0000 C   0  0  1  0  0  0
   30.4151  -15.4972    0.0000 C   0  0
   28.2331  -15.4909    0.0000 C   0  0
   26.5966  -17.7691    0.0000 C   0  0  1  0  0  0
   27.0008  -18.9629    0.0000 C   0  0  1  0  0  0
   28.8683  -20.0602    0.0000 O   0  0
   30.4151  -14.2329    0.0000 N   0  0
   31.5062  -16.1261    0.0000 O   0  0
   28.2331  -14.2329    0.0000 C   0  0
   25.8265  -16.6076    0.0000 C   0  0
   26.3463  -20.0602    0.0000 O   0  0
   29.3305  -13.6040    0.0000 C   0  0
   24.5043  -15.9079    0.0000 O   0  0
   29.3305  -12.4924    0.0000 O   0  0
   23.0154  -15.9079    0.0000 P   0  0
   21.5136  -15.9079    0.0000 O   0  0
   22.9962  -14.4125    0.0000 O   0  0
   22.9962  -17.4032    0.0000 O   0  0
   20.0183  -15.9079    0.0000 P   0  0
   18.5229  -15.9079    0.0000 O   0  0
   20.0118  -14.4125    0.0000 O   0  0
   20.0118  -17.4032    0.0000 O   0  0
   17.4641  -16.9541    0.0000 C   0  0  2  0  0  0
   17.0020  -18.3723    0.0000 C   0  0  1  0  0  0
   16.2575  -16.0875    0.0000 O   0  0
   15.5065  -18.3723    0.0000 C   0  0  2  0  0  0
   17.3805  -19.8035    0.0000 O   0  0
   15.0509  -16.9604    0.0000 C   0  0
   14.0626  -18.7574    0.0000 C   0  0
   15.1151  -19.8035    0.0000 O   0  0
   12.7790  -18.0001    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  1
 29 33  1  6
 32 34  1  0
  7  8  1  0
 12 15  1  0
 29 31  1  0
M  END
> <Source_Id>
C01623

> <Synonyms>
UDP-apiose
 UDP-D-apiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-apiose

> <Canonical_Smiles>
OC[C@@]1(O)CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O

> <MMDid>
1549

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.1655    0.2276    0.0000 C   0  0
   -0.1690   -0.6034    0.0000 C   0  0
    0.5552    0.6345    0.0000 C   0  0
   -0.8828    0.6379    0.0000 C   0  0
    0.5483   -1.0207    0.0000 C   0  0
   -0.8828   -1.0207    0.0000 C   0  0
    1.2724    0.2207    0.0000 C   0  0
    0.5586    1.4655    0.0000 O   0  0
   -1.6035    0.2276    0.0000 C   0  0
   -0.8793    1.4655    0.0000 O   0  0
    1.2690   -0.6069    0.0000 C   0  0
   -1.6035   -0.6034    0.0000 C   0  0
    1.9828   -1.0241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  0
  7 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C01624

> <Synonyms>
Vermelone
 3,4-Dihydro-3,8-dihydroxy-1(2H)-naphthalenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vermelone

> <Canonical_Smiles>
OC1CC(=O)c2c(O)cccc2C1

> <MMDid>
1550

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   24.4526  -14.0367    0.0000 C   0  0  2  0  0  0
   23.2653  -13.3473    0.0000 C   0  0
   24.4526  -15.4218    0.0000 C   0  0  2  0  0  0
   25.6590  -13.3473    0.0000 O   0  0
   21.8739  -14.2267    0.0000 O   0  0
   25.6590  -16.1240    0.0000 C   0  0  1  0  0  0
   23.2653  -16.1240    0.0000 O   0  0
   26.8717  -14.0367    0.0000 C   0  0  3  0  0  0
   20.2476  -15.1960    0.0000 C   0  0  1  0  0  0
   26.8717  -15.4218    0.0000 C   0  0  2  0  0  0
   25.6590  -17.5091    0.0000 O   0  0
   28.0718  -13.3473    0.0000 O   0  0
   20.2476  -16.5812    0.0000 C   0  0  1  0  0  0
   19.0348  -14.5067    0.0000 O   0  0
   28.0718  -16.1240    0.0000 O   0  0
   19.0348  -17.2832    0.0000 C   0  0  2  0  0  0
   21.4539  -17.2832    0.0000 O   0  0
   17.8347  -15.1960    0.0000 C   0  0
   17.8347  -16.5812    0.0000 C   0  0  2  0  0  0
   19.0348  -18.6684    0.0000 O   0  0
   16.6477  -17.2832    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  9  5  1  1
  6 10  1  0
  6 11  1  1
  8 12  1  4
  9 13  1  0
  9 14  1  0
 10 15  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 16 19  1  0
 16 20  1  1
 19 21  1  1
  8 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C01625

> <Synonyms>
Vicianose
 O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vicianose

> <Canonical_Smiles>
O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
1551

> <Molecular_Formula>
C11H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10565

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
   22.8778  -14.9885    0.0000 C   0  0  2  0  0  0
   24.0620  -14.2941    0.0000 C   0  0  2  0  0  0
   22.8840  -16.3524    0.0000 C   0  0  2  0  0  0
   20.5218  -14.9885    0.0000 C   0  0
   22.0037  -13.8664    0.0000 C   0  0
   25.2524  -14.9822    0.0000 C   0  0  2  0  0  0
   24.0495  -12.9115    0.0000 N   0  0
   24.0744  -17.0343    0.0000 C   0  0  2  0  0  0
   21.6998  -17.0343    0.0000 N   0  0
   20.5218  -16.3524    0.0000 C   0  0
   19.3377  -14.3126    0.0000 C   0  0
   22.5580  -12.9009    0.0000 C   0  0
   25.2648  -16.3587    0.0000 C   0  0  2  0  0  0
   26.4489  -14.2817    0.0000 C   0  0
   26.4117  -15.6456    0.0000 C   0  0
   25.2461  -12.2171    0.0000 C   0  0
   25.2267  -18.3329    0.0000 C   0  0
   24.0559  -15.6707    0.0000 O   0  0
   20.8779  -18.1236    0.0000 C   0  0
   19.3377  -17.0406    0.0000 C   0  0
   18.1721  -14.9885    0.0000 C   0  0
   27.1302  -17.4482    0.0000 O   0  0
   26.4550  -12.8991    0.0000 C   0  0
   27.5773  -14.9761    0.0000 C   0  0
   24.9956  -19.8696    0.0000 O   0  0
   26.5287  -18.6305    0.0000 O   0  0
   18.1721  -16.3524    0.0000 C   0  0
   28.4695  -17.4358    0.0000 C   0  0
   23.9168  -20.6260    0.0000 C   0  0
   17.0004  -17.0219    0.0000 O   0  0
   29.2027  -16.3278    0.0000 C   0  0
   29.1575  -18.5951    0.0000 O   0  0
   15.9048  -16.4100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  8 18  1  1
  9 19  1  0
 10 20  1  0
 11 21  2  0
 13 22  1  1
 14 23  2  0
 15 24  1  0
 17 25  1  0
 17 26  2  0
 20 27  2  0
 22 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  2  0
 30 33  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 23  1  0
 21 27  1  0
M  END
> <Source_Id>
C01626

> <Synonyms>
Vindoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vindoline

> <Canonical_Smiles>
CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]2OC(=O)C)C(=O)OC

> <MMDid>
1552

> <Molecular_Formula>
C25H32N2O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.226038

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   23.4075  -14.8251    0.0000 C   0  0  2  0  0  0
   24.6056  -15.5060    0.0000 C   0  0  1  0  0  0
   22.0772  -15.6700    0.0000 O   0  0
   23.4075  -13.4506    0.0000 C   0  0
   25.7972  -14.8251    0.0000 C   0  0  2  0  0  0
   24.6056  -16.8869    0.0000 O   0  0
   20.5829  -16.1743    0.0000 C   0  0  1  0  0  0
   24.6056  -12.7697    0.0000 O   0  0
   25.7972  -13.4506    0.0000 C   0  0
   27.2409  -15.6636    0.0000 O   0  0
   20.5829  -17.5489    0.0000 C   0  0  1  0  0  0
   19.3975  -15.4998    0.0000 O   0  0
   26.8564  -12.9147    0.0000 O   0  0
   19.3975  -18.2361    0.0000 C   0  0  2  0  0  0
   21.7745  -18.2361    0.0000 O   0  0
   18.1995  -16.1743    0.0000 C   0  0
   18.1995  -17.5489    0.0000 C   0  0  1  0  0  0
   19.3975  -19.6107    0.0000 O   0  0
   17.0141  -18.2361    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  6
 12 16  1  0
 14 17  1  0
 14 18  1  1
 17 19  1  6
  8  9  1  0
 16 17  1  0
M  END
> <Source_Id>
C01630

> <Synonyms>
Xylobiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xylobiose

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
1553

> <Molecular_Formula>
C10H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.095085

$$$$

  SciTegic01210910582D

 33 33  0  0  1  0            999 V2000
    0.3414    0.0345    0.0000 C   0  0  1  0  0  0
    1.0414    0.2828    0.0000 C   0  0
    0.3448   -0.9276    0.0000 N   0  0
   -0.2793    0.4517    0.0000 C   0  0
    1.6552   -0.1448    0.0000 N   0  0
    1.0414    1.0276    0.0000 O   0  0
    0.3448   -1.6793    0.0000 C   0  0
   -0.9862    0.2034    0.0000 C   0  0
    2.6828    0.2655    0.0000 C   0  0  1  0  0  0
   -0.3034   -2.0517    0.0000 O   0  0
    0.9931   -2.0552    0.0000 O   0  0
   -1.6172    0.5966    0.0000 C   0  0
    2.6793    1.0138    0.0000 C   0  0
    3.2862   -0.1724    0.0000 C   0  0
   -0.9517   -1.6759    0.0000 C   0  0
   -2.6379    0.2414    0.0000 N   0  0
    2.0724    1.4552    0.0000 C   0  0
    3.2724   -0.9241    0.0000 O   0  0
    3.8966    0.2448    0.0000 O   0  0
   -1.6035   -2.0483    0.0000 C   0  0
   -3.1897    0.7793    0.0000 C   0  0
    2.0862    2.2000    0.0000 C   0  0
   -2.2621   -1.6655    0.0000 C   0  0
   -1.6035   -2.8069    0.0000 C   0  0
   -3.9586    0.3621    0.0000 N   0  0
   -3.1793    1.4414    0.0000 N   0  0
    1.2241    2.6448    0.0000 N   0  0
   -2.9103   -2.0483    0.0000 C   0  0
   -2.2621   -3.1828    0.0000 C   0  0
    1.2172    3.3966    0.0000 C   0  0
   -2.9103   -2.8069    0.0000 C   0  0
    0.5931    3.7621    0.0000 N   0  0
    1.8793    3.7897    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  9  5  1  1
  7 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 27 30  1  0
 28 31  1  0
 30 32  1  0
 30 33  2  0
 29 31  2  0
M  END
> <Source_Id>
C01631

> <Synonyms>
Z-Arg-Arg

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Z-Arg-Arg

> <Canonical_Smiles>
NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)O

> <MMDid>
1554

> <Molecular_Formula>
C20H32N8O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.249567

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   25.4014  -15.8665    0.0000 N   0  0
   25.8567  -17.1453    0.0000 C   0  0  1  0  0  0
   26.4993  -15.0616    0.0000 C   0  0
   24.2971  -15.0866    0.0000 C   0  0
   27.1356  -17.1703    0.0000 C   0  0
   25.0770  -18.2433    0.0000 C   0  0
   27.5973  -15.8790    0.0000 C   0  0
   23.0370  -15.5233    0.0000 C   0  0
   24.2971  -13.9041    0.0000 O   0  0
   25.6447  -19.7258    0.0000 O   0  0
   23.5937  -18.2370    0.0000 O   0  0
   23.0184  -16.8396    0.0000 N   0  0
   21.4636  -17.5023    0.0000 C   0  0
   19.9982  -16.8347    0.0000 O   0  0
   21.4636  -19.0022    0.0000 O   0  0
   19.9921  -15.4811    0.0000 C   0  0
   18.8067  -14.8072    0.0000 C   0  0
   18.8004  -13.4287    0.0000 C   0  0
   17.6277  -15.5059    0.0000 C   0  0
   17.6089  -12.7736    0.0000 C   0  0
   16.4361  -14.8260    0.0000 C   0  0
   16.4238  -13.4723    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
  5  7  1  0
 21 22  2  0
M  END
> <Source_Id>
C01632

> <Synonyms>
Z-Gly-Pro
 Z-Gly-Pro-OH

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Z-Gly-Pro

> <Canonical_Smiles>
OC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc2ccccc2

> <MMDid>
1555

> <Molecular_Formula>
C15H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.121573

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   22.1200  -15.7897    0.0000 C   0  0
   20.9079  -16.4860    0.0000 C   0  0
   23.3321  -16.4860    0.0000 C   0  0
   19.6895  -15.7897    0.0000 C   0  0
   24.5505  -15.7897    0.0000 C   0  0
   18.4775  -16.4860    0.0000 C   0  0
   25.7625  -16.4860    0.0000 C   0  0
   17.2654  -15.7897    0.0000 C   0  0
   26.9746  -15.7897    0.0000 C   0  0
   16.0470  -16.4860    0.0000 C   0  0
   28.1930  -16.4860    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C01633
LMFA05000062

> <Synonyms>
1-Decanol
 n-Decanol
LMFA05000062

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Decanol

> <Canonical_Smiles>
CCCCCCCCCCO

> <MMDid>
1556

> <Molecular_Formula>
C10H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.167065

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   25.7484  -15.8845    0.0000 N   0  0
   24.4441  -15.4706    0.0000 C   0  0
   24.9772  -17.9037    0.0000 C   0  0  2  0  0  0
   26.5511  -14.7871    0.0000 C   0  0
   24.4441  -14.0909    0.0000 C   0  0
   23.2464  -16.1666    0.0000 N   0  0
   23.8673  -17.1073    0.0000 O   0  0
   24.5571  -19.2079    0.0000 C   0  0  1  0  0  0
   25.7548  -13.6646    0.0000 N   0  0
   23.2464  -13.4075    0.0000 C   0  0
   22.0675  -15.4706    0.0000 C   0  0
   22.7698  -17.9037    0.0000 C   0  0  1  0  0  0
   23.1837  -19.2079    0.0000 C   0  0  1  0  0  0
   25.3598  -20.3116    0.0000 N   0  0
   22.0675  -14.0909    0.0000 N   0  0
   23.2401  -12.2567    0.0000 N   0  0
   21.4781  -17.4772    0.0000 C   0  0
   22.3810  -20.3054    0.0000 O   0  0
   20.4621  -18.3803    0.0000 O   0  0
   19.0951  -18.3803    0.0000 P   0  0
   17.7981  -18.3803    0.0000 O   0  0
   19.0951  -17.0131    0.0000 O   0  0
   19.0889  -19.7410    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C01655

> <Synonyms>
2-AminoAMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-AminoAMP

> <Canonical_Smiles>
N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n2cnc3c(N)ncnc23

> <MMDid>
1557

> <Molecular_Formula>
C10H15N6O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.079071

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   22.6598  -15.2488    0.0000 C   0  0  1  0  0  0
   21.6061  -14.3412    0.0000 C   0  0
   23.9610  -14.7855    0.0000 C   0  0
   22.6660  -16.7471    0.0000 N   0  0
   20.4127  -15.0331    0.0000 C   0  0
   25.2182  -15.5280    0.0000 O   0  0
   23.9291  -13.5989    0.0000 O   0  0
   24.1006  -17.6929    0.0000 C   0  0
   20.4127  -16.4168    0.0000 C   0  0
   19.2193  -14.3412    0.0000 C   0  0
   26.4814  -14.9694    0.0000 C   0  0
   24.1070  -19.2804    0.0000 C   0  0
   25.2940  -16.9947    0.0000 O   0  0
   19.2193  -17.1151    0.0000 C   0  0
   18.0259  -15.0331    0.0000 C   0  0
   27.4586  -15.7756    0.0000 C   0  0
   18.0259  -16.4106    0.0000 C   0  0
   16.9027  -17.0451    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 15 17  2  0
M  END
> <Source_Id>
C01657

> <Synonyms>
Ac-Tyr-OEt
 N-Acetyl-L-tyrosine ethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ac-Tyr-OEt

> <Canonical_Smiles>
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C

> <MMDid>
1558

> <Molecular_Formula>
C13H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.115759

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.2586    0.0000    0.0000 C   0  0
   -0.3897    0.3759    0.0000 C   0  0
    0.2586   -0.7517    0.0000 N   0  0
    0.9103    0.3759    0.0000 O   0  0
   -1.0379    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
M  END
> <Source_Id>
C01659
HMDB04296
ACRYLAMIDE

> <Synonyms>
Acrylamide
 2-Propenamide
Acrylamide
acrylamide

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acrylamide

> <Canonical_Smiles>
NC(=O)C=C

> <MMDid>
1559

> <Molecular_Formula>
C3H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
71.037114

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
   23.4525  -12.6014    0.0000 C   0  0
   23.4525  -14.0018    0.0000 C   0  0
   24.6429  -14.7020    0.0000 C   0  0
   25.9033  -14.0018    0.0000 C   0  0
   25.9033  -12.6014    0.0000 C   0  0
   24.6429  -11.9012    0.0000 C   0  0
   27.0936  -14.7020    0.0000 C   0  0
   28.2840  -14.0018    0.0000 C   0  0
   28.2840  -12.6014    0.0000 C   0  0
   27.0936  -11.9012    0.0000 C   0  0
   29.5443  -14.7020    0.0000 C   0  0
   30.7347  -14.0018    0.0000 C   0  0
   30.7347  -12.6014    0.0000 C   0  0
   29.5443  -11.9012    0.0000 C   0  0
   31.9250  -14.7020    0.0000 C   0  0  2  0  0  0
   33.1854  -14.0018    0.0000 C   0  0
   33.1854  -12.6014    0.0000 C   0  0  1  0  0  0
   31.9250  -11.9012    0.0000 C   0  0
   24.6429  -16.1024    0.0000 O   0  0
   23.4525  -16.8026    0.0000 C   0  0
   27.0936  -16.1024    0.0000 O   0  0
   27.0936  -10.5008    0.0000 O   0  0
   29.5443  -10.5008    0.0000 O   0  0
   29.5443  -16.1024    0.0000 O   0  0
   31.9250  -16.1024    0.0000 O   0  0
   33.1154  -16.8026    0.0000 C   0  0  1  0  0  0
   34.3758  -11.9012    0.0000 C   0  0
   35.5661  -12.6014    0.0000 C   0  0
   36.7565  -11.9012    0.0000 O   0  0
   34.3758  -10.5008    0.0000 O   0  0
   34.3758  -13.3016    0.0000 O   0  0
   33.1154  -18.2030    0.0000 C   0  0
   34.3758  -18.9032    0.0000 C   0  0  1  0  0  0
   35.5661  -18.2030    0.0000 C   0  0  1  0  0  0
   35.5661  -16.8026    0.0000 C   0  0  1  0  0  0
   34.3758  -16.1024    0.0000 O   0  0
   34.3930  -20.3035    0.0000 N   0  0
   36.7818  -16.1073    0.0000 C   0  0
   36.7818  -18.8983    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  3 19  1  0
 19 20  1  0
  7 21  2  0
 10 22  2  0
 14 23  1  0
 11 24  1  0
 26 25  1  6
 15 25  1  6
 17 27  1  1
 27 28  1  0
 28 29  1  0
 27 30  2  0
 17 31  1  6
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 26 36  1  0
 33 37  1  1
 35 38  1  1
 34 39  1  1
M  END
> <Source_Id>
C01661
LMPK13050001
DB00997

> <Synonyms>
Adriamycin
 Doxorubicin
LMPK13050001
Doxorubicin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Adriamycin

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
1560

> <Molecular_Formula>
C27H29NO11

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.174064

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.0983  -16.8717    0.0000 C   0  0
   22.0983  -15.4683    0.0000 C   0  0
   22.0983  -18.2684    0.0000 C   0  0
   23.4950  -16.8717    0.0000 O   0  0
   22.0983  -14.0716    0.0000 C   0  0
   20.6950  -15.4683    0.0000 O   0  0
   22.0983  -19.6718    0.0000 C   0  0
   23.4950  -18.2684    0.0000 O   0  0
   22.0983  -12.6682    0.0000 C   0  0
   23.4950  -14.0716    0.0000 O   0  0
   20.8816  -20.3733    0.0000 O   0  0
   23.3083  -11.9667    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C01662
MANNOSE
DB01914

> <Synonyms>
Aldohexose
D-mannose
D-Glucose in Linear Form

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Aldohexose

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)C=O

> <MMDid>
1561

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
   22.7275  -16.8734    0.0000 C   0  0  1  0  0  0
   22.7275  -15.4666    0.0000 C   0  0  1  0  0  0
   21.5125  -17.5833    0.0000 C   0  0
   23.9361  -17.5640    0.0000 O   0  0
   21.5125  -14.7695    0.0000 C   0  0
   23.9298  -14.7695    0.0000 O   0  0
   20.3039  -16.8734    0.0000 C   0  0
   20.3039  -15.4666    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  2  0
  5  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C01666
C04221
HMDB01164

> <Synonyms>
Arene diol
trans-1,2-Dihydrobenzene-1,2-diol
trans-1,2-Dihydrobenzene-1,2-diol

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Arene diol

> <Canonical_Smiles>
O[C@@H]1C=CC=C[C@H]1O

> <MMDid>
1562

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   23.9271  -14.7172    0.0000 C   0  0  1  0  0  0
   23.9076  -16.2557    0.0000 N   0  0
   25.2135  -14.2632    0.0000 C   0  0
   22.7922  -13.9543    0.0000 C   0  0
   22.5141  -16.8547    0.0000 C   0  0
   26.3294  -15.0514    0.0000 O   0  0
   25.2135  -13.0477    0.0000 O   0  0
   21.4996  -14.4146    0.0000 C   0  0
   22.5393  -18.2923    0.0000 C   0  0
   21.3917  -16.0666    0.0000 O   0  0
   26.3294  -16.4764    0.0000 C   0  0
   20.6358  -13.3615    0.0000 C   0  0
   21.3414  -18.9606    0.0000 C   0  0
   23.7059  -18.9985    0.0000 C   0  0
   27.3256  -17.2140    0.0000 C   0  0
   18.9270  -13.7336    0.0000 N   0  0
   21.3036  -20.3289    0.0000 C   0  0
   23.6869  -20.3667    0.0000 C   0  0
   18.2587  -12.5294    0.0000 C   0  0
   22.4826  -21.0351    0.0000 C   0  0
   16.9347  -12.4915    0.0000 N   0  0
   18.9775  -11.3187    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 18 20  2  0
M  END
> <Source_Id>
C01670

> <Synonyms>
Bz-Arg-OEt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bz-Arg-OEt

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccccc1

> <MMDid>
1563

> <Molecular_Formula>
C15H22N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.169191

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.1200  -15.8411    0.0000 C   0  0
   20.9104  -16.5424    0.0000 C   0  0
   23.3296  -16.5424    0.0000 C   0  0
   19.6946  -15.8411    0.0000 C   0  0
   24.5454  -15.8411    0.0000 C   0  0
   18.4850  -16.5424    0.0000 N   0  0
   25.7550  -16.5424    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C01672
HMDB02322
CADAVERINE
DB03854

> <Synonyms>
Cadaverine
 1,5-Pentanediamine
 1,5-Diaminopentane
 Pentamethylenediamine
Cadaverine
cadaverine
Pentane-1,5-Diamine

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Cadaverine

> <Canonical_Smiles>
NCCCCCN

> <MMDid>
1564

> <Molecular_Formula>
C5H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.115698

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   18.5200  -16.5451    0.0000 C   0  0
   18.5200  -17.9130    0.0000 C   0  0  1  0  0  0
   19.7074  -18.5969    0.0000 C   0  0
   20.8881  -17.9130    0.0000 C   0  0
   20.8881  -16.5451    0.0000 C   0  0
   19.7074  -15.8612    0.0000 C   0  0  1  0  0  0
   22.0826  -14.4589    0.0000 C   0  0
   22.0826  -15.8267    0.0000 C   0  0
   23.2700  -16.5106    0.0000 C   0  0
   23.2700  -13.7750    0.0000 C   0  0
   24.4505  -14.4589    0.0000 C   0  0  1  0  0  0
   24.4448  -15.8267    0.0000 C   0  0  1  0  0  0
   26.8138  -15.8368    0.0000 C   0  0
   26.8197  -14.4689    0.0000 C   0  0
   25.6382  -13.7801    0.0000 C   0  0  2  0  0  0
   25.6439  -12.4122    0.0000 C   0  0  1  0  0  0
   26.8217  -11.7302    0.0000 C   0  0
   28.0031  -12.4142    0.0000 C   0  0
   29.1844  -11.7370    0.0000 C   0  0
   30.3657  -12.4209    0.0000 C   0  0
   22.0904  -18.5652    0.0000 C   0  0
   24.4385  -13.0911    0.0000 C   0  0
   24.4603  -11.7265    0.0000 C   0  0
   23.2399  -17.8599    0.0000 C   0  0
   17.3358  -18.5974    0.0000 O   0  0
   20.8806  -15.1704    0.0000 C   0  0
   31.5993  -11.7107    0.0000 C   0  0
   30.3643  -13.8008    0.0000 C   0  0
   31.5732  -13.1181    0.0000 O   0  0
   19.7098  -14.4292    0.0000 O   0  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9 12  1  0
 19 20  1  0
  9 24  2  0
 11 10  1  0
 24 21  1  0
 10  7  1  0
  4  5  1  0
 11 22  1  1
  5  6  1  0
 16 23  1  6
  6  1  1  0
  1  2  1  0
 11 12  1  0
 13 14  1  0
 21  4  2  0
 15 14  1  1
 15 11  1  0
  2 25  1  1
 12 13  1  1
  5 26  2  0
 20 27  1  0
 20 28  1  0
 20 29  1  0
  6 30  1  6
M  END
> <Source_Id>
C01673
HMDB01903
LMST03020258

> <Synonyms>
Calcitriol
Calcitriol
LMST03020258

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Calcitriol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
1565

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   -1.0379    0.0379    0.0000 C   0  0  2  0  0  0
   -1.0379   -0.7621    0.0000 C   0  0  1  0  0  0
   -0.3379    0.4414    0.0000 O   0  0
   -1.7345    0.4414    0.0000 O   0  0
   -1.7345   -1.1655    0.0000 C   0  0  2  0  0  0
   -0.4241   -1.3655    0.0000 N   0  0
    0.3517    0.8448    0.0000 C   0  0  2  0  0  0
   -2.4207    0.0379    0.0000 C   0  0  1  0  0  0
   -2.4207   -0.7621    0.0000 C   0  0  1  0  0  0
   -1.7310   -1.9621    0.0000 O   0  0
    0.3655   -1.8000    0.0000 C   0  0
    0.3517    1.6448    0.0000 C   0  0  2  0  0  0
    1.0379    0.4414    0.0000 C   0  0  1  0  0  0
   -3.1103    0.4414    0.0000 C   0  0
   -3.1103   -1.1655    0.0000 O   0  0
    1.1379   -1.4000    0.0000 C   0  0
    0.3690   -2.7759    0.0000 O   0  0
    1.0379    2.0483    0.0000 O   0  0
   -0.3379    2.0483    0.0000 C   0  0
    1.7345    0.8448    0.0000 C   0  0  2  0  0  0
    1.0414   -0.3552    0.0000 O   0  0
   -3.7207   -0.0828    0.0000 O   0  0
    1.7345    1.6448    0.0000 C   0  0  3  0  0  0
   -0.9483    1.5241    0.0000 O   0  0
    2.3483    0.2414    0.0000 N   0  0
    2.4310    2.0483    0.0000 O   0  0
    3.1379   -0.1931    0.0000 C   0  0
    3.9103    0.2069    0.0000 C   0  0
    3.1414   -1.1690    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  6
 23 26  1  4
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8  9  1  0
 20 23  1  0
M  END
> <Source_Id>
C01674

> <Synonyms>
Chitobiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chitobiose

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O

> <MMDid>
1566

> <Molecular_Formula>
C16H28N2O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.169313

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   19.2233  -13.4067    0.0000 C   0  0
   20.6766  -13.4067    0.0000 C   0  0
   19.9418  -12.1472    0.0000 C   0  0
   18.5040  -14.6692    0.0000 C   0  0  2  0  0  0
   17.7655  -13.4215    0.0000 C   0  0
   18.5095  -16.0397    0.0000 C   0  0
   17.3126  -16.7411    0.0000 N   0  0
   19.7126  -16.7411    0.0000 O   0  0
   17.3126  -18.1438    0.0000 C   0  0
   18.5095  -18.8318    0.0000 C   0  0
   16.1036  -18.8318    0.0000 C   0  0
   19.7126  -18.1438    0.0000 C   0  0
   14.9004  -18.1438    0.0000 O   0  0
   16.1036  -20.4250    0.0000 O   0  0
   20.9095  -18.8318    0.0000 C   0  0
   22.1185  -18.1438    0.0000 C   0  0
   23.3217  -18.8318    0.0000 C   0  0
   24.5052  -18.1438    0.0000 S   0  0
   25.7082  -18.8318    0.0000 C   0  0
   26.9248  -18.1438    0.0000 C   0  0  2  0  0  0
   28.1142  -18.8318    0.0000 C   0  0
   26.9248  -16.7411    0.0000 N   0  0
   28.1142  -20.4250    0.0000 O   0  0
   29.3174  -18.1438    0.0000 O   0  0
  5  1  1  0
  1  2  1  0
  1  3  1  0
  4  1  1  0
  4  6  1  1
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 21 23  1  0
 21 24  2  0
  4  5  1  0
M  END
> <Source_Id>
C01675
DB01597

> <Synonyms>
Cilastatin
Cilastatin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cilastatin

> <Canonical_Smiles>
CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O

> <MMDid>
1567

> <Molecular_Formula>
C16H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.156244

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   24.2953  -16.0569    0.0000 N   0  0
   22.9955  -15.6257    0.0000 C   0  0
   23.7818  -17.8767    0.0000 C   0  0  2  0  0  0
   25.1070  -14.9727    0.0000 C   0  0
   23.0145  -14.2562    0.0000 C   0  0
   21.9049  -16.4754    0.0000 N   0  0
   22.6721  -17.0713    0.0000 O   0  0
   23.3633  -19.1955    0.0000 C   0  0  1  0  0  0
   24.3270  -13.8503    0.0000 N   0  0
   21.9557  -13.3811    0.0000 C   0  0  1  0  0  0
   20.5670  -16.1457    0.0000 C   0  0
   21.5499  -17.8767    0.0000 C   0  0  1  0  0  0
   21.9746  -19.1955    0.0000 C   0  0  1  0  0  0
   24.1749  -20.3114    0.0000 O   0  0
   20.6114  -13.6538    0.0000 C   0  0
   22.4316  -11.9032    0.0000 O   0  0
   19.9965  -14.8966    0.0000 N   0  0
   20.2373  -17.4455    0.0000 C   0  0
   21.1630  -20.3114    0.0000 O   0  0
   19.2102  -18.3649    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  1
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
  5  9  1  0
 12 13  1  0
 15 17  1  0
M  END
> <Source_Id>
C01677

> <Synonyms>
Coformycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coformycin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23

> <MMDid>
1568

> <Molecular_Formula>
C11H16N4O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.112071

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.5848  -15.8890    0.0000 C   0  0
   21.3752  -15.1910    0.0000 C   0  0
   23.8004  -15.1910    0.0000 N   0  0
   20.1596  -15.8890    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C01678
HMDB02991
D03634
DB00847

> <Synonyms>
Cysteamine
 2-Aminoethanethiol
 beta-Aminoethanethiol
 beta-Mercaptoethylamine
 Mercaptamine
 Thioethanolamine
Cysteamine
Cysteamine (USAN)
 Mercaptamine (INN)
Cysteamine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Cysteamine

> <Canonical_Smiles>
NCCS

> <MMDid>
1569

> <Molecular_Formula>
C2H7NS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.02992

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   28.4200  -19.9324    0.0000 C   0  0  1  0  0  0
   29.6335  -20.6209    0.0000 C   0  0  2  0  0  0
   27.2065  -20.6268    0.0000 C   0  0  2  0  0  0
   28.4200  -18.5264    0.0000 O   0  0
   30.8472  -19.9208    0.0000 C   0  0  1  0  0  0
   29.6335  -22.0212    0.0000 O   0  0
   25.9928  -19.9383    0.0000 C   0  0
   27.2122  -22.0329    0.0000 O   0  0
   32.0607  -20.6151    0.0000 C   0  0
   30.8413  -18.5204    0.0000 O   0  0
   24.7851  -20.6326    0.0000 O   0  0
   25.9928  -18.5321    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  6
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
C01680

> <Synonyms>
D-Fuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fuconate

> <Canonical_Smiles>
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
1570

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   24.5563  -18.2145    0.0000 C   0  0
   24.5438  -16.8737    0.0000 N   0  0
   23.4350  -18.9724    0.0000 C   0  0
   25.8219  -18.6656    0.0000 C   0  0
   24.5376  -15.2952    0.0000 C   0  0  2  0  0  0
   22.1571  -18.5152    0.0000 C   0  0
   26.9370  -17.8824    0.0000 O   0  0
   25.8219  -20.0762    0.0000 O   0  0
   23.4100  -14.5309    0.0000 C   0  0
   25.8155  -14.8441    0.0000 C   0  0
   21.3051  -19.5740    0.0000 C   0  0
   22.1257  -14.9945    0.0000 C   0  0
   26.9244  -15.6271    0.0000 O   0  0
   25.8155  -13.5610    0.0000 O   0  0
   19.9769  -19.3421    0.0000 O   0  0
   21.7812  -20.9982    0.0000 O   0  0
   21.2675  -13.9419    0.0000 C   0  0
   19.2627  -13.9295    0.0000 N   0  0
   18.5925  -12.7328    0.0000 C   0  0
   17.2768  -12.6952    0.0000 N   0  0
   19.3128  -11.5302    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C01682

> <Synonyms>
D-Nopaline
 N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)
 N2-(D-1,3-Dicarboxypropyl)-L-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Nopaline

> <Canonical_Smiles>
NC(=N)NCCC[C@@H](NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
1571

> <Molecular_Formula>
C11H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.138286

$$$$

  SciTegic01210910582D

 18 17  0  0  1  0            999 V2000
   23.3182  -15.2099    0.0000 C   0  0
   23.3116  -16.5352    0.0000 N   0  0
   22.1608  -14.4274    0.0000 C   0  0
   24.5540  -14.7443    0.0000 C   0  0
   23.3116  -18.0093    0.0000 C   0  0  2  0  0  0
   20.8483  -14.8994    0.0000 C   0  0
   25.7049  -15.5524    0.0000 O   0  0
   24.5540  -13.4308    0.0000 O   0  0
   22.1026  -18.8497    0.0000 C   0  0
   24.5789  -18.5200    0.0000 C   0  0
   19.9690  -13.8068    0.0000 C   0  0
   20.7707  -18.3648    0.0000 C   0  0
   25.7231  -17.7118    0.0000 O   0  0
   24.5789  -20.0436    0.0000 O   0  0
   18.5984  -14.0395    0.0000 O   0  0
   20.4540  -12.4815    0.0000 O   0  0
   19.8786  -19.4510    0.0000 C   0  0
   18.5791  -18.9790    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C01683

> <Synonyms>
D-Ornaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ornaline

> <Canonical_Smiles>
NCCC[C@@H](NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
1572

> <Molecular_Formula>
C10H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.116488

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   22.1137  -16.8955    0.0000 C   0  0  1  0  0  0
   20.9038  -16.1940    0.0000 C   0  0  1  0  0  0
   23.3362  -16.1940    0.0000 C   0  0  1  0  0  0
   22.1137  -18.2920    0.0000 O   0  0
   20.9038  -14.7977    0.0000 C   0  0  2  0  0  0
   19.7002  -16.8955    0.0000 O   0  0
   23.3362  -14.7977    0.0000 C   0  0  2  0  0  0
   24.5527  -16.8955    0.0000 O   0  0
   22.1137  -14.0961    0.0000 O   0  0
   19.7002  -14.0961    0.0000 C   0  0
   24.5527  -14.0961    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C01684

> <Synonyms>
D-Rhamnose
 6-Deoxy-D-mannose
 D-Mannomethylose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Rhamnose

> <Canonical_Smiles>
C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1573

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
   -0.2448    0.5690    0.0000 C   0  0
   -0.8103    0.8690    0.0000 O   0  0
   -0.5448   -0.0034    0.0000 O   0  0
    0.1862    1.2034    0.0000 O   0  0
    0.7517    0.8345    0.0000 C   0  0
   -1.1103   -0.6034    0.0000 C   0  0
   -0.5586   -0.8414    0.0000 C   0  0
   -0.1379    2.4138    0.0000 C   0  0
    0.4034    2.0759    0.0000 C   0  0
    0.3241    0.2345    0.0000 O   0  0
   -0.7759   -1.2724    0.0000 C   0  0
    0.2897   -0.4517    0.0000 C   0  0
    0.8897    2.6897    0.0000 C   0  0
    0.1103    3.2310    0.0000 C   0  0
    1.0207    2.2448    0.0000 O   0  0
   -1.4276   -0.9000    0.0000 O   0  0
    0.1483   -0.8759    0.0000 O   0  0
    0.6931   -1.1552    0.0000 C   0  0
    0.7483    0.0276    0.0000 O   0  0
    1.8310    2.6966    0.0000 O   0  0
    0.8379    3.6517    0.0000 C   0  0
   -0.7241    2.8724    0.0000 N   0  0
   -0.8414   -1.9207    0.0000 C   0  0
    1.3379   -0.7759    0.0000 C   0  0
    1.0655    4.4586    0.0000 O   0  0
   -1.3966   -1.6828    0.0000 C   0  0
    0.0034   -1.5310    0.0000 C   0  0
    1.9828   -1.1517    0.0000 O   0  0
   -1.0586   -2.3517    0.0000 C   0  0
   -2.0759   -1.6862    0.0000 O   0  0
    0.4103   -2.2345    0.0000 C   0  0
    0.7241   -1.7241    0.0000 O   0  0
   -0.1379   -1.9552    0.0000 C   0  0
   -1.7862   -2.1552    0.0000 N   0  0
    1.4690   -1.9241    0.0000 N   0  0
   -1.5966   -2.8759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 16 23  1  0
 18 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 31 35  1  0
 34 36  1  0
  6  7  1  0
  9 13  1  0
 17 18  1  0
 31 33  1  0
M  END
> <Source_Id>
C01688
C01925
HYGROMYCIN-B

> <Synonyms>
Destomysin
 Destomycin A
Hygromycin B
 Antibiotic A-396-II
hygromycin-B

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Destomysin

> <Canonical_Smiles>
CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O

> <MMDid>
1574

> <Molecular_Formula>
C20H37N3O13

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.232642

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   26.2972  -26.1573    0.0000 C   0  0
   26.2972  -27.5565    0.0000 C   0  0
   27.5089  -28.2561    0.0000 C   0  0
   28.7206  -27.5565    0.0000 C   0  0
   28.7206  -26.1573    0.0000 C   0  0
   27.5089  -25.4578    0.0000 C   0  0
   29.9510  -25.4468    0.0000 C   0  0
   31.1554  -26.1420    0.0000 C   0  0
   32.3370  -25.4597    0.0000 O   0  0
   31.1558  -27.5561    0.0000 O   0  0
   27.5089  -24.0588    0.0000 N   0  0
   26.2804  -23.3494    0.0000 C   0  0
   26.2807  -21.9600    0.0000 C   0  0
   25.0692  -21.2602    0.0000 C   0  0
   23.8573  -21.9595    0.0000 C   0  0
   23.8570  -23.3489    0.0000 C   0  0
   25.0686  -24.0487    0.0000 C   0  0
   27.5049  -21.2534    0.0000 Cl  0  0
   25.0686  -25.4575    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 13 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C01690
D07816
DB00586

> <Synonyms>
Diclofenac
Diclofenac (INN)
 Solaraze (TN)
Diclofenac

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diclofenac

> <Canonical_Smiles>
OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <MMDid>
1575

> <Molecular_Formula>
C14H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.01668442

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.1273  -17.5397    0.0000 C   0  0
   19.1273  -18.9391    0.0000 C   0  0
   20.3392  -19.6388    0.0000 C   0  0
   21.5511  -18.9391    0.0000 C   0  0
   21.5511  -17.5397    0.0000 C   0  0
   20.3392  -16.8400    0.0000 C   0  0
   22.7645  -16.8392    0.0000 C   0  0
   23.9778  -17.5397    0.0000 C   0  0
   25.1897  -16.8400    0.0000 C   0  0
   25.1897  -15.4406    0.0000 C   0  0
   23.9764  -14.7401    0.0000 C   0  0
   22.7645  -15.4398    0.0000 C   0  0
   23.9764  -13.3437    0.0000 C   0  0
   25.1925  -12.6415    0.0000 O   0  0
   22.7682  -12.6460    0.0000 O   0  0
   26.4044  -14.7392    0.0000 O   0  0
   17.9154  -19.6388    0.0000 F   0  0
   22.7680  -19.6416    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
  2 17  1  0
  4 18  1  0
M  END
> <Source_Id>
C01691
D00130
DB00861

> <Synonyms>
Diflunisal
Diflunisal (JAN/USP/INN)
 Dolobid (TN)
Diflunisal

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diflunisal

> <Canonical_Smiles>
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

> <MMDid>
1576

> <Molecular_Formula>
C13H8F2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.0441514

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   18.9962  -16.1700    0.0000 N   0  0
   20.2135  -16.8721    0.0000 C   0  0
   17.7852  -16.8721    0.0000 C   0  0
   18.9962  -14.7723    0.0000 C   0  0
   21.4244  -16.1700    0.0000 S   0  0
   20.2135  -18.2762    0.0000 S   0  0
   16.5743  -16.1700    0.0000 C   0  0
   17.7852  -14.0703    0.0000 C   0  0
   22.8221  -16.1636    0.0000 S   0  0
   24.0265  -16.8656    0.0000 C   0  0
   25.2438  -16.1700    0.0000 N   0  0
   24.0200  -18.2633    0.0000 S   0  0
   26.4548  -16.8721    0.0000 C   0  0
   25.2438  -14.7659    0.0000 C   0  0
   27.6657  -16.1764    0.0000 C   0  0
   26.4611  -14.0703    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C01692
D00131
DB00822

> <Synonyms>
Disulfiram
Disulfiram (JP15/USP/INN)
 Antabuse (TN)
Disulfiram

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Disulfiram

> <Canonical_Smiles>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <MMDid>
1577

> <Molecular_Formula>
C10H20N2S4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.050932

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   23.9867  -18.3990    0.0000 C   0  0
   23.9810  -19.7977    0.0000 C   0  0
   25.3214  -17.9793    0.0000 C   0  0
   22.7805  -17.7055    0.0000 C   0  0
   25.3097  -20.2407    0.0000 N   0  0
   22.7805  -20.5087    0.0000 C   0  0
   26.1315  -19.1157    0.0000 C   0  0  2  0  0  0
   21.5625  -18.3990    0.0000 C   0  0
   21.5625  -19.8034    0.0000 C   0  0
   27.5302  -19.1217    0.0000 C   0  0
   20.3444  -17.7055    0.0000 O   0  0
   20.3444  -20.5087    0.0000 O   0  0
   28.2295  -20.3397    0.0000 O   0  0
   28.2412  -17.9153    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  1
  8 11  2  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C01693

> <Synonyms>
L-Dopachrome
 2-L-Carboxy-2,3-dihydroindole-5,6-quinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Dopachrome

> <Canonical_Smiles>
OC(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1

> <MMDid>
1578

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.037509

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.1090  -17.6018    0.0000 C   0  0  1  0  0  0
   20.9277  -18.2860    0.0000 C   0  0
   22.1090  -16.2391    0.0000 C   0  0  1  0  0  0
   24.4659  -17.6018    0.0000 C   0  0
   19.7463  -17.6018    0.0000 C   0  0  1  0  0  0
   20.9160  -19.6487    0.0000 C   0  0
   23.2962  -15.5607    0.0000 C   0  0  2  0  0  0
   20.9277  -15.5607    0.0000 C   0  0
   22.1032  -14.8766    0.0000 C   0  0
   24.4659  -16.2391    0.0000 C   0  0
   18.5591  -18.2860    0.0000 C   0  0  2  0  0  0
   19.7463  -16.2391    0.0000 C   0  0
   19.7463  -20.3269    0.0000 C   0  0
   23.2962  -14.1982    0.0000 C   0  0  1  0  0  0
   18.5591  -19.6487    0.0000 C   0  0
   17.3720  -17.6018    0.0000 C   0  0
   18.5474  -16.9234    0.0000 C   0  0
   24.5010  -13.4964    0.0000 C   0  0
   22.0915  -13.4964    0.0000 C   0  0
   17.3720  -20.3269    0.0000 C   0  0
   16.1907  -18.2860    0.0000 C   0  0
   25.7056  -14.1982    0.0000 C   0  0
   16.1907  -19.6487    0.0000 C   0  0  2  0  0  0
   26.9162  -13.5021    0.0000 C   0  0  1  0  0  0
   15.0093  -20.3269    0.0000 O   0  0
   28.1209  -14.2039    0.0000 C   0  0
   26.9221  -12.1628    0.0000 C   0  0
   29.3257  -13.5021    0.0000 C   0  0
   28.1209  -15.7358    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  1  6
 26 28  1  0
 26 29  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C01694
LMST01030093

> <Synonyms>
Ergosterol
 Provitamin D2
LMST01030093

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ergosterol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1579

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   -0.6655    0.8966    0.0000 C   0  0  2  0  0  0
    0.6345    0.8966    0.0000 C   0  0  1  0  0  0
   -0.6655    0.1483    0.0000 C   0  0  2  0  0  0
   -0.6655    1.6414    0.0000 O   0  0
   -1.3172    1.2690    0.0000 C   0  0
    0.6345    0.1483    0.0000 C   0  0  1  0  0  0
    1.2862    1.2793    0.0000 C   0  0
   -0.0172   -0.2310    0.0000 C   0  0  1  0  0  0
   -1.3172   -0.2345    0.0000 C   0  0  2  0  0  0
   -1.7172    0.3586    0.0000 C   0  0
   -1.9621    0.8966    0.0000 C   0  0
    1.2897   -0.2310    0.0000 C   0  0
    0.6310   -0.8241    0.0000 C   0  0
    1.9379    0.9034    0.0000 C   0  0
   -0.0172   -1.2310    0.0000 C   0  0
   -1.9621    0.1483    0.0000 C   0  0  2  0  0  0
   -1.3207   -0.9759    0.0000 C   0  0
   -1.1690    0.4448    0.0000 O   0  0
    1.9414    0.1448    0.0000 C   0  0  1  0  0  0
    1.9379   -0.8241    0.0000 C   0  0
   -0.6586   -1.5966    0.0000 O   0  0
    0.6276   -1.5966    0.0000 O   0  0
   -2.6103   -0.2241    0.0000 O   0  0
    2.6862    0.1483    0.0000 O   0  0
    2.4655   -1.3517    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
  9 16  1  0
  9 17  1  1
 10 18  2  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  1
 19 24  1  6
 20 25  2  0
  6  8  1  0
  9 10  1  6
 11 16  1  0
 14 19  1  0
 19 20  1  1
M  END
> <Source_Id>
C01699
LMPR0104170002

> <Synonyms>
Gibberellin A3
 Gibberellic acid
 Gibberellin
LMPR0104170002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A3

> <Canonical_Smiles>
C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
1580

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 46 46  0  0  0  0            999 V2000
   -2.7379   -1.1310    0.0000 C   0  0
   -2.9931   -0.1414    0.0000 C   0  0
   -2.0828   -2.1793    0.0000 N   0  0
   -3.3862   -1.4069    0.0000 C   0  0
   -2.9655    1.0724    0.0000 N   0  0
   -3.6897   -0.2517    0.0000 O   0  0
   -0.9828   -2.9690    0.0000 C   0  0
   -2.6000   -2.6621    0.0000 C   0  0
   -4.0897   -1.3448    0.0000 C   0  0
   -2.6517    2.0069    0.0000 C   0  0
    0.2069   -3.2241    0.0000 C   0  0
   -1.2690   -3.6138    0.0000 O   0  0
   -4.4931   -1.9241    0.0000 C   0  0
   -4.3862   -0.7034    0.0000 C   0  0
   -2.0586    2.6862    0.0000 C   0  0
   -3.2621    2.3586    0.0000 C   0  0
    1.4793   -2.8862    0.0000 C   0  0
    0.2172   -3.9310    0.0000 C   0  0
   -1.1552    3.2828    0.0000 N   0  0
   -2.5241    3.2207    0.0000 O   0  0
   -3.8759    2.0035    0.0000 C   0  0
   -3.2655    3.0655    0.0000 C   0  0
    2.6103   -2.2897    0.0000 O   0  0
    1.6759   -3.5655    0.0000 C   0  0
   -0.1345    3.5621    0.0000 C   0  0
   -4.4862    2.3552    0.0000 C   0  0
    3.2552   -1.3862    0.0000 C   0  0
    2.3621   -3.7345    0.0000 C   0  0
    0.8862    3.5621    0.0000 C   0  0
   -0.2276    4.2621    0.0000 C   0  0
    3.5966   -0.3966    0.0000 C   0  0
    3.9034   -1.6655    0.0000 O   0  0
    2.5586   -4.4138    0.0000 C   0  0
    1.6448    3.1414    0.0000 N   0  0
    1.0621    4.2483    0.0000 O   0  0
    0.3310    4.6966    0.0000 O   0  0
    3.4276    0.6483    0.0000 N   0  0
    3.2448   -4.5828    0.0000 C   0  0
    2.5828    2.3759    0.0000 C   0  0
    3.1138    1.5828    0.0000 C   0  0
    3.4379   -5.2621    0.0000 C   0  0
    3.1034    2.8517    0.0000 C   0  0
    3.7483    1.8966    0.0000 O   0  0
    4.1241   -5.4310    0.0000 C   0  0
    2.9552    3.5448    0.0000 C   0  0
    3.7793    2.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  0
 19 25  1  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 27 31  1  0
 27 32  2  0
 28 33  1  0
 29 34  1  0
 29 35  2  0
 30 36  1  0
 31 37  1  0
 33 38  1  0
 34 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  2  0
 41 44  1  0
 42 45  1  0
 42 46  1  0
 39 40  1  0
M  END
> <Source_Id>
C01700

> <Synonyms>
Globomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Globomycin

> <Canonical_Smiles>
CCCCCCC1OC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O

> <MMDid>
1581

> <Molecular_Formula>
C32H57N5O9

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.41563

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   45.1500  -12.8100    0.0000 C   0  0  2  0  0  0
   43.9600  -13.5100    0.0000 C   0  0  2  0  0  0
   46.2000  -13.7200    0.0000 C   0  0
   45.1500  -11.4100    0.0000 C   0  0
   46.2700  -11.9700    0.0000 O   0  0
   42.7700  -12.8100    0.0000 C   0  0
   44.2400  -14.8400    0.0000 O   0  0
   45.6400  -14.9800    0.0000 C   0  0
   47.5300  -13.5800    0.0000 C   0  0
   43.9600  -10.7100    0.0000 O   0  0
   42.7700  -11.4100    0.0000 C   0  0
   41.5800  -13.5100    0.0000 C   0  0
   46.4100  -16.1000    0.0000 C   0  0
   48.3700  -14.7000    0.0000 C   0  0
   41.5800  -10.7100    0.0000 C   0  0
   40.3900  -12.8100    0.0000 C   0  0
   47.8100  -15.9600    0.0000 C   0  0
   40.3900  -11.4100    0.0000 C   0  0
   48.5800  -17.1500    0.0000 O   0  0
   41.5800   -9.3100    0.0000 C   0  0
   40.3200   -8.6100    0.0000 C   0  0
   39.1300   -9.3100    0.0000 C   0  0
   39.1300  -10.7100    0.0000 O   0  0
   38.7800   -7.9800    0.0000 C   0  0
   37.8000   -9.6600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
  7  8  1  0
 10 11  1  0
 14 17  1  0
 16 18  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C01701

> <Synonyms>
(-)-Glyceollin I
 Glyceollin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Glyceollin I

> <Canonical_Smiles>
CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1

> <MMDid>
1582

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   24.4271  -16.2210    0.0000 P   0  0
   23.1842  -15.5772    0.0000 C   0  0
   24.4526  -17.6869    0.0000 O   0  0
   25.8165  -16.2655    0.0000 O   0  0
   24.4080  -14.7358    0.0000 O   0  0
   21.9796  -16.2720    0.0000 N   0  0
   20.7813  -15.5772    0.0000 C   0  0
   19.5830  -16.2720    0.0000 C   0  0
   18.3846  -15.5772    0.0000 O   0  0
   19.5830  -17.6550    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C01705

> <Synonyms>
Glyphosate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glyphosate

> <Canonical_Smiles>
OC(=O)CNCP(=O)(O)O

> <MMDid>
1583

> <Molecular_Formula>
C3H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.014011

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   19.6649  -17.9416    0.0000 C   0  0
   19.6649  -16.5340    0.0000 C   0  0
   20.8934  -18.6454    0.0000 C   0  0
   18.4428  -18.6519    0.0000 C   0  0
   20.8869  -15.8173    0.0000 O   0  0
   18.4428  -15.8365    0.0000 C   0  0
   22.1220  -17.9481    0.0000 C   0  0
   20.8934  -20.1803    0.0000 O   0  0
   17.2398  -17.9416    0.0000 C   0  0
   18.4428  -20.1867    0.0000 O   0  0
   22.1155  -16.5275    0.0000 C   0  0  1  0  0  0
   17.2398  -16.5340    0.0000 C   0  0
   23.3185  -15.8237    0.0000 C   0  0
   16.0368  -15.8365    0.0000 O   0  0
   23.3120  -14.4416    0.0000 C   0  0
   24.5277  -16.5147    0.0000 C   0  0
   24.5086  -13.7313    0.0000 C   0  0
   25.7370  -15.8237    0.0000 C   0  0
   25.7179  -14.4225    0.0000 C   0  0
   24.4958  -12.4830    0.0000 O   0  0
   26.9209  -13.7185    0.0000 O   0  0
   28.3029  -13.7122    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  6
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
  7 11  1  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C01709
HMDB05782
LMPK12140003
DB01094

> <Synonyms>
Hesperetin
 3',5,7-Trihydroxy-4'-methoxyflavanone
Hesperetin
LMPK12140003
Hesperetin

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Hesperetin

> <Canonical_Smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
1584

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   22.2602  -15.9898    0.0000 C   0  0
   22.2602  -17.3957    0.0000 C   0  0
   23.5959  -15.5617    0.0000 C   0  0
   21.0397  -15.2934    0.0000 C   0  0
   21.0397  -18.1051    0.0000 C   0  0
   23.5896  -17.8240    0.0000 C   0  0
   24.4139  -16.6993    0.0000 C   0  0
   24.0305  -14.2389    0.0000 O   0  0
   19.8382  -15.9898    0.0000 C   0  0
   19.8382  -17.3957    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C01710
1-INDANOL

> <Synonyms>
Indan-1-ol
1-indanol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indan-1-ol

> <Canonical_Smiles>
OC1CCc2ccccc12

> <MMDid>
1585

> <Molecular_Formula>
C9H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.073165

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   24.9812  -17.9228    0.0000 C   0  0  1  0  0  0
   23.8971  -17.1398    0.0000 O   0  0
   26.3665  -16.5916    0.0000 O   0  0
   24.5837  -19.1514    0.0000 C   0  0  2  0  0  0
   26.2039  -18.7298    0.0000 C   0  0
   22.8370  -17.8987    0.0000 C   0  0  1  0  0  0
   24.4704  -13.7005    0.0000 C   0  0
   23.2526  -19.1514    0.0000 C   0  0  1  0  0  0
   25.3606  -20.2053    0.0000 O   0  0
   27.2037  -18.1034    0.0000 O   0  0
   21.5962  -17.5132    0.0000 C   0  0
   23.4586  -13.1524    0.0000 C   0  0  1  0  0  0
   22.4997  -20.2174    0.0000 O   0  0
   20.8072  -18.5491    0.0000 O   0  0
   22.3744  -12.3694    0.0000 O   0  0
   23.0610  -14.3872    0.0000 C   0  0  2  0  0  0
   24.4765  -12.1888    0.0000 O   0  0
   21.3143  -13.1344    0.0000 C   0  0  1  0  0  0
   21.7360  -14.3872    0.0000 C   0  0  1  0  0  0
   23.8379  -15.4352    0.0000 O   0  0
   20.0737  -12.7490    0.0000 C   0  0
   20.9832  -15.4472    0.0000 O   0  0
   19.2906  -13.7849    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  1
 12  7  1  6
  8 13  1  6
 11 14  1  0
 12 15  1  0
 12 16  1  0
 12 17  1  1
 15 18  1  0
 16 19  1  0
 16 20  1  1
 18 21  1  1
 19 22  1  6
 21 23  1  0
  6  8  1  0
 18 19  1  0
M  END
> <Source_Id>
C01711

> <Synonyms>
Inulobiose
 1-O-beta-D-Fructo-furanosyl-D-fructose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inulobiose

> <Canonical_Smiles>
OC[C@H]1O[C@](O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
1586

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   22.6262  -17.3580    0.0000 C   0  0
   23.8464  -18.0570    0.0000 C   0  0
   21.4183  -18.0570    0.0000 C   0  0
   25.0544  -17.3580    0.0000 C   0  0
   20.2041  -17.3580    0.0000 C   0  0
   26.2686  -18.0570    0.0000 C   0  0
   18.9962  -18.0570    0.0000 C   0  0
   27.4765  -17.3640    0.0000 C   0  0
   17.7760  -17.3580    0.0000 C   0  0
   28.6905  -18.0630    0.0000 C   0  0
   16.5620  -18.0570    0.0000 C   0  0
   29.9047  -17.3640    0.0000 C   0  0
   15.3538  -17.3580    0.0000 C   0  0
   31.1188  -18.0630    0.0000 C   0  0
   14.1399  -18.0630    0.0000 O   0  0
   15.3601  -15.9537    0.0000 O   0  0
   32.3328  -17.3640    0.0000 C   0  0
   33.5408  -18.0630    0.0000 C   0  0
   34.7610  -17.3640    0.0000 C   0  0
   35.9689  -18.0630    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C01712
HMDB00573
LMFA01030073
DB04224

> <Synonyms>
(9E)-Octadecenoic acid
 9-Octadecenoic acid, (E)-
 (E)-Oleic acid
 D9-trans-Octadecenoic acid
 9-trans-Octadecenoic acid
 trans-D9-Octadecenoic acid
 trans-9-Octadecenoic acid
 trans-Elaidic acid
 trans-Oleic acid
 Elaidic acid
 Acide elaidique
 Elaidinsaure
Elaidic acid
LMFA01030073
Oleic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(9E)-Octadecenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
1587

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   -0.9345   -0.1517    0.0000 C   0  0
   -1.6483   -0.5621    0.0000 C   0  0  2  0  0  0
   -0.2448   -0.5552    0.0000 C   0  0
   -0.9621    0.7069    0.0000 C   0  0
   -2.3621   -0.1483    0.0000 O   0  0
   -1.6483   -1.3862    0.0000 C   0  0  1  0  0  0
    0.4897   -0.1379    0.0000 C   0  0
   -0.2448   -1.3897    0.0000 O   0  0
   -0.2448    1.1345    0.0000 C   0  0
   -1.6862    1.1035    0.0000 O   0  0
   -3.0759   -0.5621    0.0000 C   0  0  1  0  0  0
   -2.3621   -1.8000    0.0000 C   0  0  2  0  0  0
   -0.9345   -1.8000    0.0000 O   0  0
    0.4897    0.7069    0.0000 C   0  0
    1.2241   -0.5655    0.0000 C   0  0
   -3.0759   -1.3862    0.0000 C   0  0  2  0  0  0
   -3.7931   -0.1483    0.0000 C   0  0
   -2.3586   -2.6241    0.0000 O   0  0
    1.2276    1.1310    0.0000 O   0  0
    1.9621   -0.1448    0.0000 C   0  0
    1.2207   -1.4034    0.0000 O   0  0
   -3.7931   -1.8000    0.0000 O   0  0
   -4.5069   -0.5621    0.0000 O   0  0
    1.9655    0.7103    0.0000 C   0  0
    2.6862    1.1276    0.0000 C   0  0
    2.6862    1.9621    0.0000 C   0  0
    3.4069    0.7138    0.0000 C   0  0
    3.4103    2.3828    0.0000 C   0  0
    4.1276    1.1241    0.0000 C   0  0
    4.1276    1.9586    0.0000 C   0  0
    4.8552    2.3724    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  7 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  1
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  6
 17 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
  9 14  2  0
 12 16  1  0
 20 24  2  0
 29 30  2  0
M  END
> <Source_Id>
C01714

> <Synonyms>
Apigenin-6-C-glucoside
 Saponaretin
 6-C-Glucosylapigenin
 Apigenin 6-C-glucoside
 Isovitexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigenin-6-C-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)cc4

> <MMDid>
1588

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   26.6700  -17.1500    0.0000 C   0  0
   26.6700  -18.5500    0.0000 C   0  0
   27.8600  -19.2500    0.0000 C   0  0
   29.1200  -18.5500    0.0000 C   0  0
   29.1200  -17.1500    0.0000 C   0  0
   27.8600  -16.4500    0.0000 C   0  0
   31.5000  -18.5500    0.0000 C   0  0
   31.5000  -17.1500    0.0000 C   0  0
   30.3100  -16.4500    0.0000 C   0  0
   32.7600  -19.2500    0.0000 C   0  0
   33.9500  -18.5500    0.0000 C   0  0
   33.9500  -17.1500    0.0000 C   0  0
   32.7600  -16.4500    0.0000 C   0  0
   30.3100  -15.0500    0.0000 O   0  0
   35.1400  -16.4500    0.0000 C   0  0
   36.3300  -17.1500    0.0000 C   0  0
   35.1400  -15.0500    0.0000 C   0  0
   37.5200  -16.4500    0.0000 O   0  0
   36.3300  -18.5500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source_Id>
C01716
D00132
DB01009
DB05823

> <Synonyms>
Ketoprofen
Ketoprofen (JP15/USP/INN)
 Orudis (TN)
Ketoprofen
ketoprofen patch

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Ketoprofen

> <Canonical_Smiles>
CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2

> <MMDid>
1589

> <Molecular_Formula>
C16H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.094295

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.5621    0.3276    0.0000 C   0  0
   -0.5655   -0.5000    0.0000 C   0  0
    0.1586    0.7414    0.0000 N   0  0
   -1.2793    0.7448    0.0000 C   0  0
    0.1517   -0.9138    0.0000 C   0  0
   -1.2793   -0.9138    0.0000 C   0  0
    0.8759    0.3241    0.0000 C   0  0
   -2.0000    0.3276    0.0000 C   0  0
    0.8690   -0.5069    0.0000 C   0  0
    0.1483   -1.7414    0.0000 O   0  0
   -2.0000   -0.5000    0.0000 C   0  0
    1.5897    0.7310    0.0000 C   0  0
    2.3034    0.3172    0.0000 O   0  0
    1.5966    1.5552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C01717

> <Synonyms>
4-Hydroxy-2-quinolinecarboxylic acid
 Kynurenic acid
 Kynurenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2-quinolinecarboxylic acid

> <Canonical_Smiles>
OC(=O)c1cc(O)c2ccccc2n1

> <MMDid>
1590

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   21.4990  -17.5857    0.0000 C   0  0
   21.4990  -16.1940    0.0000 C   0  0
   20.2933  -18.2847    0.0000 C   0  0
   22.7239  -18.2847    0.0000 C   0  0
   22.7048  -15.4886    0.0000 C   0  0
   20.2870  -15.4949    0.0000 O   0  0
   20.2933  -19.6957    0.0000 C   0  0
   19.0813  -17.5857    0.0000 N   0  0
   22.7239  -19.6957    0.0000 C   0  0
   22.6983  -14.0969    0.0000 C   0  0
   21.4990  -20.4075    0.0000 C   0  0
   23.9040  -13.3977    0.0000 C   0  0
   21.4862  -13.4043    0.0000 N   0  0
   25.1097  -14.0905    0.0000 O   0  0
   23.8975  -12.0697    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
  9 11  1  0
M  END
> <Source_Id>
C01718
L-KYNURENINE
DB02070

> <Synonyms>
Kynurenine
kynurenine
L-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Kynurenine

> <Canonical_Smiles>
NC(CC(=O)c1ccccc1N)C(=O)O

> <MMDid>
1591

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   28.4200  -19.9500    0.0000 C   0  0  2  0  0  0
   29.6100  -20.6500    0.0000 C   0  0  1  0  0  0
   27.2300  -20.6500    0.0000 C   0  0  1  0  0  0
   28.4200  -18.5500    0.0000 O   0  0
   30.8700  -19.9500    0.0000 C   0  0  2  0  0  0
   29.6100  -22.0500    0.0000 O   0  0
   25.9700  -19.9500    0.0000 C   0  0
   27.2300  -22.0500    0.0000 O   0  0
   32.0600  -20.6500    0.0000 C   0  0
   30.8700  -18.5500    0.0000 O   0  0
   24.7800  -20.6500    0.0000 O   0  0
   25.9700  -18.5500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
C01720

> <Synonyms>
L-Fuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Fuconate

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
1592

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   22.1137  -16.8955    0.0000 C   0  0  2  0  0  0
   20.9038  -16.1940    0.0000 C   0  0  1  0  0  0
   23.3362  -16.1940    0.0000 C   0  0  1  0  0  0
   22.1137  -18.2920    0.0000 O   0  0
   20.9038  -14.7977    0.0000 C   0  0  1  0  0  0
   19.7002  -16.8955    0.0000 O   0  0
   23.3362  -14.7977    0.0000 C   0  0  1  0  0  0
   24.5527  -16.8955    0.0000 O   0  0
   22.1137  -14.0961    0.0000 O   0  0
   19.7002  -14.0961    0.0000 C   0  0
   24.5527  -14.0961    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  6
  7 11  1  1
  7  9  1  0
M  END
> <Source_Id>
C01721

> <Synonyms>
L-Fuculose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Fuculose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
1593

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   20.9122  -17.3186    0.0000 C   0  0
   22.0226  -16.6205    0.0000 C   0  0  1  0  0  0
   19.7445  -16.6586    0.0000 C   0  0
   20.9122  -18.6449    0.0000 C   0  0
   22.0418  -15.3260    0.0000 C   0  0  1  0  0  0
   24.3389  -16.6205    0.0000 C   0  0
   22.1242  -17.9534    0.0000 C   0  0
   18.6149  -17.3250    0.0000 C   0  0  2  0  0  0
   19.7380  -15.3387    0.0000 C   0  0
   19.8334  -19.3176    0.0000 C   0  0
   23.1968  -14.6469    0.0000 C   0  0  2  0  0  0
   20.8995  -14.6661    0.0000 C   0  0
   22.0229  -13.9616    0.0000 C   0  0
   24.3516  -15.3133    0.0000 C   0  0
   18.5895  -18.6006    0.0000 C   0  0  1  0  0  0
   17.4536  -16.6713    0.0000 C   0  0
   18.6470  -15.7962    0.0000 C   0  0
   23.1904  -13.2635    0.0000 C   0  0  1  0  0  0
   17.4663  -19.3303    0.0000 C   0  0  2  0  0  0
   16.2986  -17.3377    0.0000 C   0  0
   24.3770  -12.5655    0.0000 C   0  0
   22.0610  -12.5782    0.0000 C   0  0
   16.3113  -18.6703    0.0000 C   0  0  2  0  0  0
   16.3299  -20.5544    0.0000 C   0  0
   18.0120  -20.9622    0.0000 C   0  0
   25.5766  -13.2508    0.0000 C   0  0
   15.1182  -19.3684    0.0000 O   0  0
   26.7695  -12.5590    0.0000 C   0  0
   27.9690  -13.2444    0.0000 C   0  0
   29.1619  -12.5463    0.0000 C   0  0
   27.9753  -14.7615    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 11 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  1  0
 19 24  1  1
 19 25  1  6
 21 26  1  0
 23 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  9 12  1  0
 15 10  1  1
 11 14  1  1
 20 23  1  0
M  END
> <Source_Id>
C01724
HMDB01251
LMST01010017
C01724
M_lanost_c
M_lanost_r

> <Synonyms>
Lanosterol
 4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol
Lanosterin
LMST01010017
Lanosterol
Lanosterol
Lanosterol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lanosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
1594

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   19.5277  -15.7894    0.0000 C   0  0  1  0  0  0
   19.1269  -17.0538    0.0000 C   0  0  2  0  0  0
   18.4238  -14.9876    0.0000 O   0  0
   21.0080  -14.8520    0.0000 O   0  0
   20.6810  -16.4555    0.0000 C   0  0
   17.7885  -17.0538    0.0000 C   0  0  1  0  0  0
   19.9225  -18.1332    0.0000 O   0  0
   17.3567  -15.7710    0.0000 C   0  0  1  0  0  0
   23.3147  -14.8520    0.0000 C   0  0
   21.8406  -15.7894    0.0000 O   0  0
   17.0053  -18.1456    0.0000 O   0  0
   16.0739  -15.3639    0.0000 C   0  0
   24.5914  -15.2591    0.0000 C   0  0  2  0  0  0
   15.0872  -16.2706    0.0000 O   0  0
   25.0230  -16.5358    0.0000 C   0  0  2  0  0  0
   25.6646  -14.4757    0.0000 O   0  0
   26.3677  -16.5358    0.0000 C   0  0  1  0  0  0
   24.2398  -17.6274    0.0000 O   0  0
   26.7623  -15.2775    0.0000 C   0  0  1  0  0  0
   27.1570  -17.6151    0.0000 O   0  0
   28.0513  -15.6168    0.0000 C   0  0
   27.7616  -14.2908    0.0000 O   0  0
   29.2048  -14.9384    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  6
  8 12  1  1
 13  9  1  1
 12 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  1
 19 21  1  6
 19 22  1  1
 21 23  1  0
  6  8  1  0
 17 19  1  0
M  END
> <Source_Id>
C01725

> <Synonyms>
Levanbiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levanbiose

> <Canonical_Smiles>
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
1595

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   20.3328  -17.1886    0.0000 P   0  0
   18.7484  -17.2111    0.0000 O   0  0
   21.6126  -17.1886    0.0000 O   0  0
   20.3328  -18.8124    0.0000 O   0  0
   20.3328  -15.7292    0.0000 O   0  0
   18.7484  -15.9820    0.0000 C   0  0
   23.0899  -18.0287    0.0000 C   0  0
   17.6884  -15.3731    0.0000 C   0  0  2  0  0  0
   24.2119  -17.4311    0.0000 C   0  0
   17.6884  -14.1440    0.0000 C   0  0
   16.1605  -16.0666    0.0000 N   0  0
   25.5176  -18.0996    0.0000 N   0  0
   18.7484  -13.5294    0.0000 O   0  0
   16.6228  -13.5294    0.0000 O   0  0
   26.9125  -17.1830    0.0000 C   0  0
   27.9703  -18.1123    0.0000 N   0  0
   26.9070  -15.9650    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C01726

> <Synonyms>
D-Lombricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Lombricine

> <Canonical_Smiles>
N[C@H](COP(=O)(O)OCCNC(=N)N)C(=O)O

> <MMDid>
1596

> <Molecular_Formula>
C6H15N4O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.072923

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   23.3260  -16.1647    0.0000 C   0  0
   23.3260  -14.7609    0.0000 C   0  0
   22.1089  -16.8602    0.0000 N   0  0
   24.5430  -16.8602    0.0000 C   0  0
   22.1089  -14.0588    0.0000 N   0  0
   24.5430  -14.0588    0.0000 N   0  0
   20.9110  -16.1647    0.0000 C   0  0
   25.7473  -16.1647    0.0000 N   0  0
   24.5430  -18.2640    0.0000 O   0  0
   20.9110  -14.7609    0.0000 C   0  0
   25.7473  -14.7609    0.0000 C   0  0
   19.6939  -16.8602    0.0000 C   0  0
   19.6939  -14.0588    0.0000 C   0  0
   26.9580  -14.0652    0.0000 O   0  0
   18.4766  -16.1647    0.0000 C   0  0
   18.4766  -14.7609    0.0000 C   0  0
   17.2661  -16.8665    0.0000 C   0  0
   17.2661  -14.0588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
 13 16  2  0
 15 17  1  0
 16 18  1  0
  7 10  2  0
  8 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C01727
CPD-605
DB04345

> <Synonyms>
Lumichrome
 7,8-Dimethylalloxazine
lumichrome
7,8-dimethylalloxazine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Lumichrome

> <Canonical_Smiles>
Cc1cc2nc3NC(=O)NC(=O)c3nc2cc1C

> <MMDid>
1597

> <Molecular_Formula>
C12H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.080376

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.8674  -14.4243    0.0000 C   0  0  2  0  0  0
   19.6439  -13.7224    0.0000 O   0  0
   22.0844  -13.7224    0.0000 O   0  0
   20.8674  -15.8217    0.0000 C   0  0  2  0  0  0
   18.4334  -14.4243    0.0000 C   0  0  1  0  0  0
   23.2951  -14.4243    0.0000 C   0  0
   19.6439  -16.5235    0.0000 C   0  0  2  0  0  0
   22.0844  -16.5172    0.0000 O   0  0
   18.4334  -15.8217    0.0000 C   0  0  2  0  0  0
   17.2356  -13.7224    0.0000 C   0  0
   24.4928  -15.1261    0.0000 C   0  0  2  0  0  0
   19.6568  -17.9273    0.0000 O   0  0
   17.2356  -16.5235    0.0000 O   0  0
   16.1602  -14.6303    0.0000 O   0  0
   24.4928  -16.5235    0.0000 C   0  0  2  0  0  0
   25.7098  -14.4243    0.0000 O   0  0
   25.7098  -17.2189    0.0000 C   0  0  1  0  0  0
   23.5751  -17.5689    0.0000 O   0  0
   26.9333  -15.1261    0.0000 C   0  0  1  0  0  0
   26.9333  -16.5235    0.0000 C   0  0  1  0  0  0
   25.7164  -18.6229    0.0000 O   0  0
   28.1440  -14.4243    0.0000 O   0  0
   28.1440  -17.2189    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
 17 21  1  1
 19 22  1  6
 20 23  1  1
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C01728

> <Synonyms>
Mannobiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mannobiose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1598

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   40.7400  -28.0000    0.0000 C   0  0  1  0  0  0
   42.0000  -27.3000    0.0000 C   0  0  1  0  0  0
   39.5500  -27.3000    0.0000 C   0  0
   41.0200  -29.4000    0.0000 O   0  0
   43.0500  -28.2800    0.0000 C   0  0
   42.0000  -25.9000    0.0000 C   0  0
   39.5500  -25.9000    0.0000 C   0  0
   38.2900  -28.0000    0.0000 C   0  0
   42.4200  -29.5400    0.0000 C   0  0
   44.4500  -28.1400    0.0000 C   0  0
   40.7400  -25.2000    0.0000 O   0  0
   38.2900  -25.2000    0.0000 C   0  0
   37.1000  -27.3000    0.0000 C   0  0
   43.2600  -30.6600    0.0000 C   0  0
   45.2900  -29.2600    0.0000 C   0  0
   37.1000  -25.9000    0.0000 C   0  0
   44.6600  -30.5200    0.0000 C   0  0
   35.9100  -25.2000    0.0000 O   0  0
   45.4300  -31.4300    0.0000 O   0  0
   46.9000  -31.4300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  5  9  2  0
  7 11  1  0
 13 16  2  0
 15 17  1  0
M  END
> <Source_Id>
C01729

> <Synonyms>
(+)-Medicarpin
 3-Hydroxy-9-methoxypterocarpan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Medicarpin

> <Canonical_Smiles>
COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1

> <MMDid>
1599

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.1152  -15.4826    0.0000 C   0  0
   22.1152  -16.8865    0.0000 C   0  0
   23.3260  -14.7871    0.0000 C   0  0
   20.9044  -14.7871    0.0000 C   0  0
   20.9044  -17.5886    0.0000 C   0  0
   24.5369  -15.4889    0.0000 O   0  0
   23.3260  -13.5231    0.0000 O   0  0
   19.6938  -16.8802    0.0000 O   0  0
   20.9044  -19.1262    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C01732
HMDB00749

> <Synonyms>
Mesaconate
 2-Methylfumarate
 Mesaconic acid
 Methylfumaric acid
Mesaconic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Mesaconate

> <Canonical_Smiles>
C\C(=C/C(=O)O)\C(=O)O

> <MMDid>
1600

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   24.4601  -19.4130    0.0000 C   0  0
   23.2422  -18.7254    0.0000 C   0  0
   25.6720  -18.7254    0.0000 C   0  0
   24.4601  -20.8289    0.0000 N   0  0
   22.0360  -19.4306    0.0000 O   0  0
   23.2480  -17.3212    0.0000 O   0  0
   26.8899  -19.4130    0.0000 C   0  0
   28.0961  -18.7254    0.0000 S   0  0
   29.3198  -19.4130    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C01733
MET
D04983
DB02893

> <Synonyms>
Methionine
 2-Amino-4-(methylthio)butyric acid
L-methionine
DL-Methionine (JAN)
 Racemethionine (USAN)
 Padameth (TN)
D-Methionine

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methionine

> <Canonical_Smiles>
CSCCC(N)C(=O)O

> <MMDid>
1601

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   -0.2828   -0.3276    0.0000 C   0  0  2  0  0  0
   -0.2828    0.4448    0.0000 C   0  0
    0.3828   -0.7172    0.0000 C   0  0  2  0  0  0
   -0.9552   -0.7069    0.0000 C   0  0  1  0  0  0
    0.3793    0.0655    0.0000 C   0  0
   -0.9552    0.8345    0.0000 C   0  0
    0.3828    0.8345    0.0000 C   0  0
    1.0552   -0.3310    0.0000 C   0  0  1  0  0  0
    0.3793   -1.4862    0.0000 C   0  0
   -1.7276    0.1172    0.0000 O   0  0
   -0.9621   -1.4759    0.0000 C   0  0
    1.7241    0.0586    0.0000 C   0  0
   -0.9552    1.6103    0.0000 C   0  0
    1.0586    0.4414    0.0000 C   0  0
    0.3828    1.6103    0.0000 C   0  0
    1.7310   -0.7207    0.0000 N   0  0
   -0.2966   -1.8690    0.0000 C   0  0
   -1.6310   -1.8655    0.0000 O   0  0
   -0.2828    2.0000    0.0000 C   0  0
   -1.6241    2.0000    0.0000 O   0  0
    2.4793   -0.5172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
 16 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C01735
HMDB03563

> <Synonyms>
Morphinone
Morphinone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Morphinone

> <Canonical_Smiles>
CN1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc5c(O)ccc(C[C@@H]14)c35

> <MMDid>
1602

> <Molecular_Formula>
C17H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.120844

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   24.0124  -14.9241    0.0000 N   0  0
   23.2421  -17.4551    0.0000 C   0  0  2  0  0  0
   22.7409  -14.5267    0.0000 C   0  0
   24.8010  -13.8604    0.0000 C   0  0
   22.1479  -16.6603    0.0000 O   0  0
   22.8448  -18.7083    0.0000 C   0  0  1  0  0  0
   22.7409  -13.1818    0.0000 C   0  0
   21.5731  -15.2053    0.0000 N   0  0
   24.0184  -12.7722    0.0000 N   0  0
   21.0902  -17.4367    0.0000 C   0  0  1  0  0  0
   21.5181  -18.7083    0.0000 C   0  0  1  0  0  0
   23.6334  -19.7781    0.0000 O   0  0
   21.5731  -12.5153    0.0000 C   0  0
   20.4239  -14.5267    0.0000 C   0  0
   19.8247  -17.0394    0.0000 C   0  0
   20.7418  -19.7903    0.0000 O   0  0
   20.4239  -13.1818    0.0000 N   0  0
   19.5375  -15.7372    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 15 18  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C01736
C15586

> <Synonyms>
Nebularine
 Purine riboside
 N-D-Ribosylpurine
N-D-Ribosylpurine
 Purine nucleoside

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nebularine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cncnc23

> <MMDid>
1603

> <Molecular_Formula>
C10H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.085856

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   25.1300  -20.2300    0.0000 C   0  0  1  0  0  0
   25.1300  -21.6300    0.0000 C   0  0  2  0  0  0
   26.3900  -22.3300    0.0000 C   0  0  1  0  0  0
   27.5800  -21.6300    0.0000 C   0  0  2  0  0  0
   27.5800  -20.2300    0.0000 C   0  0  2  0  0  0
   26.3900  -19.5300    0.0000 O   0  0
   28.7700  -19.5300    0.0000 O   0  0
   31.0100  -18.4100    0.0000 C   0  0  1  0  0  0
   31.4300  -17.0800    0.0000 C   0  0  1  0  0  0
   30.3100  -16.3100    0.0000 O   0  0
   29.1900  -17.0800    0.0000 C   0  0  1  0  0  0
   29.6100  -18.4100    0.0000 C   0  0  1  0  0  0
   33.0400  -16.6600    0.0000 O   0  0
   33.4600  -19.3900    0.0000 O   0  0
   34.6500  -18.6900    0.0000 C   0  0  1  0  0  0
   35.8400  -19.3900    0.0000 C   0  0  1  0  0  0
   37.0300  -18.6900    0.0000 C   0  0
   37.0300  -17.3600    0.0000 C   0  0  1  0  0  0
   35.8400  -16.6600    0.0000 C   0  0  2  0  0  0
   34.6500  -17.3600    0.0000 C   0  0  2  0  0  0
   35.8400  -20.7900    0.0000 N   0  0
   38.2200  -16.6600    0.0000 N   0  0
   35.8400  -15.2600    0.0000 O   0  0
   37.0300  -14.5600    0.0000 C   0  0  1  0  0  0
   38.2200  -15.2600    0.0000 O   0  0
   39.3400  -14.5600    0.0000 C   0  0  1  0  0  0
   39.3400  -13.1600    0.0000 C   0  0  2  0  0  0
   38.2200  -12.4600    0.0000 C   0  0  1  0  0  0
   37.0300  -13.1600    0.0000 C   0  0  1  0  0  0
   40.6000  -15.1900    0.0000 C   0  0
   40.6000  -16.5900    0.0000 N   0  0
   35.7700  -12.4600    0.0000 N   0  0
   38.2200  -11.1300    0.0000 O   0  0
   40.6000  -12.3900    0.0000 O   0  0
   27.8600  -16.6600    0.0000 C   0  0
   31.8500  -19.5300    0.0000 O   0  0
   26.8100  -17.6400    0.0000 O   0  0
   24.0100  -19.5300    0.0000 C   0  0
   24.0100  -22.3300    0.0000 O   0  0
   28.7700  -22.3300    0.0000 N   0  0
   26.3900  -23.7300    0.0000 O   0  0
   22.7500  -20.2300    0.0000 N   0  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 26 30  1  1
 15 14  1  6
 30 31  1  0
  5  7  1  6
 29 32  1  6
 28 33  1  1
  1  2  1  0
 27 34  1  6
  2  3  1  0
 11 35  1  1
 12  7  1  6
  3  4  1  0
  8 36  1  6
 15 16  1  0
 35 37  1  0
 16 17  1  0
  1 38  1  6
 17 18  1  0
  2 39  1  6
 18 19  1  0
  4 40  1  6
 19 20  1  0
  3 41  1  1
 20 15  1  0
  4  5  1  0
 16 21  1  1
  8  9  1  0
 18 22  1  1
  9 10  1  0
 19 23  1  6
 20 13  1  1
 10 11  1  0
 24 23  1  6
 11 12  1  0
 12  8  1  0
  5  6  1  0
  9 13  1  1
  6  1  1  0
 24 25  1  0
 38 42  1  0
M  END
> <Source_Id>
C01737
DB00452
DB00994

> <Synonyms>
Neomycin B
 Fradiomycin B
 Streptothricin B
Framycetin
Neomycin

> <Source>
KEGG_Compound
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Neomycin B

> <Canonical_Smiles>
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
1604

> <Molecular_Formula>
C23H46N6O13

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.312289

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.1200  -16.5496    0.0000 C   0  0
   20.9072  -15.8530    0.0000 C   0  0
   23.3328  -15.8530    0.0000 C   0  0
   19.6881  -16.5496    0.0000 C   0  0
   24.5519  -16.5496    0.0000 C   0  0
   18.4753  -15.8530    0.0000 C   0  0
   25.7647  -15.8530    0.0000 C   0  0
   17.2625  -16.5496    0.0000 C   0  0
   26.9775  -16.5496    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C01740

> <Synonyms>
Octylamine
 N-Octylamine
 Monoctylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Octylamine

> <Canonical_Smiles>
CCCCCCCCN

> <MMDid>
1605

> <Molecular_Formula>
C8H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.151749

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   23.1214  -16.5199    0.0000 C   0  0  1  0  0  0
   24.2367  -15.7104    0.0000 O   0  0
   23.5421  -17.8456    0.0000 C   0  0  2  0  0  0
   21.8083  -16.0865    0.0000 C   0  0
   25.3650  -16.5199    0.0000 C   0  0
   24.9378  -17.8456    0.0000 C   0  0  1  0  0  0
   22.7262  -18.9611    0.0000 O   0  0
   21.5214  -14.7289    0.0000 O   0  0
   26.8117  -16.5262    0.0000 C   0  0
   26.3720  -15.3089    0.0000 O   0  0
   25.7537  -18.9674    0.0000 O   0  0
   20.3233  -15.4237    0.0000 C   0  0  1  0  0  0
   27.4937  -17.7308    0.0000 O   0  0
   19.1060  -14.7352    0.0000 O   0  0
   20.3233  -16.8259    0.0000 C   0  0  1  0  0  0
   17.9077  -15.4237    0.0000 C   0  0  1  0  0  0
   19.1060  -17.5397    0.0000 C   0  0  2  0  0  0
   21.5214  -17.5205    0.0000 O   0  0
   17.9077  -16.8259    0.0000 C   0  0  2  0  0  0
   16.7031  -14.7352    0.0000 C   0  0
   19.0995  -18.9228    0.0000 O   0  0
   16.7031  -17.5142    0.0000 O   0  0
   16.7031  -13.3457    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  1
 12  8  1  6
  9 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  5  6  1  0
 17 19  1  0
M  END
> <Source_Id>
C01742

> <Synonyms>
Palatinose
 6-O-alpha-D-Glucopyranosyl-D-fructofuranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Palatinose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1606

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   23.8740  -14.7523    0.0000 C   0  0  1  0  0  0
   22.6768  -15.4540    0.0000 O   0  0
   25.0904  -15.4540    0.0000 C   0  0  1  0  0  0
   23.8740  -13.3556    0.0000 C   0  0  2  0  0  0
   21.4604  -16.1554    0.0000 C   0  0  1  0  0  0
   26.3134  -14.7523    0.0000 C   0  0  2  0  0  0
   25.0904  -16.8507    0.0000 O   0  0
   25.0904  -12.6542    0.0000 C   0  0
   22.6639  -12.6542    0.0000 N   0  0
   20.2374  -15.4540    0.0000 O   0  0
   21.4604  -17.5521    0.0000 C   0  0  1  0  0  0
   26.3134  -13.3556    0.0000 C   0  0  1  0  0  0
   27.5233  -15.4540    0.0000 O   0  0
   19.0210  -16.1554    0.0000 C   0  0  1  0  0  0
   20.2374  -18.2538    0.0000 C   0  0  2  0  0  0
   22.6703  -18.2538    0.0000 N   0  0
   27.5233  -12.6542    0.0000 N   0  0
   19.0210  -17.5521    0.0000 C   0  0  2  0  0  0
   17.8238  -15.4540    0.0000 C   0  0
   20.2374  -19.6505    0.0000 O   0  0
   17.8238  -18.2538    0.0000 O   0  0
   16.7554  -16.3615    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  6
 12 17  1  1
 14 18  1  0
 14 19  1  1
 15 20  1  1
 18 21  1  6
 19 22  1  0
  8 12  1  0
 15 18  1  0
M  END
> <Source_Id>
C01743

> <Synonyms>
Paromamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paromamine

> <Canonical_Smiles>
N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O

> <MMDid>
1607

> <Molecular_Formula>
C12H25N3O7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.169252

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   21.5063  -16.1844    0.0000 C   0  0
   20.3012  -16.8831    0.0000 C   0  0
   22.7305  -16.8831    0.0000 C   0  0
   21.5063  -14.7934    0.0000 C   0  0
   20.3012  -18.2931    0.0000 C   0  0
   22.7305  -18.2931    0.0000 C   0  0
   22.7111  -14.0884    0.0000 C   0  0
   21.5063  -19.0045    0.0000 C   0  0
   22.7048  -12.6975    0.0000 C   0  0
   21.5063  -20.5354    0.0000 O   0  0
   23.9162  -11.9990    0.0000 O   0  0
   21.4935  -12.0053    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
  6  8  1  0
M  END
> <Source_Id>
C01744
HMDB02199
PHLORETATE
DB03897

> <Synonyms>
Phloretate
 Phloretic acid
 3-(4-Hydroxyphenyl)propionic acid
Desaminotyrosine
phloretate
Hydroxyphenyl Propionic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phloretate

> <Canonical_Smiles>
OC(=O)CCc1ccc(O)cc1

> <MMDid>
1608

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   21.8400  -22.5400    0.0000 C   0  0
   21.8400  -23.9400    0.0000 C   0  0
   23.0524  -24.6400    0.0000 C   0  0
   24.2649  -23.9400    0.0000 C   0  0
   24.2649  -22.5400    0.0000 C   0  0
   23.0524  -21.8400    0.0000 C   0  0
   20.6276  -21.8400    0.0000 C   0  0
   25.4960  -21.8290    0.0000 O   0  0
   23.0524  -26.0398    0.0000 O   0  0
   19.4321  -22.5304    0.0000 C   0  0
   18.2447  -21.8449    0.0000 C   0  0
   18.2446  -20.4402    0.0000 C   0  0
   17.0321  -19.7403    0.0000 C   0  0
   15.8197  -20.4404    0.0000 C   0  0
   15.8199  -21.8451    0.0000 C   0  0
   17.0324  -22.5450    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
M  END
> <Source_Id>
C01745

> <Synonyms>
Pinosylvin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinosylvin

> <Canonical_Smiles>
Oc1cc(O)cc(\C=C\c2ccccc2)c1

> <MMDid>
1609

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   22.1137  -17.5802    0.0000 C   0  0
   20.9141  -16.8719    0.0000 C   0  0
   23.3324  -16.8719    0.0000 C   0  0
   20.9141  -15.4681    0.0000 C   0  0
   23.3324  -15.4681    0.0000 C   0  0
   22.1137  -14.7726    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C01746

> <Synonyms>
Piperidine
 Azacyclohexane
 Hexahydropyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperidine

> <Canonical_Smiles>
C1CCNCC1

> <MMDid>
1610

> <Molecular_Formula>
C5H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
85.089149

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
   -3.0345   -0.1414    0.0000 C   0  0  2  0  0  0
   -3.5759    0.1655    0.0000 O   0  0
   -3.0345   -0.7655    0.0000 C   0  0  1  0  0  0
   -2.5000    0.1655    0.0000 O   0  0
   -4.1138   -0.1414    0.0000 C   0  0  1  0  0  0
   -3.5759   -1.0724    0.0000 C   0  0  2  0  0  0
   -2.5000   -1.0724    0.0000 O   0  0
   -1.9621    0.4793    0.0000 C   0  0
   -4.1138   -0.7655    0.0000 C   0  0  1  0  0  0
   -4.6448    0.1655    0.0000 C   0  0
   -3.5759   -1.6897    0.0000 O   0  0
   -1.4276    0.1690    0.0000 C   0  0  1  0  0  0
   -4.6448   -1.0724    0.0000 O   0  0
   -5.1172   -0.2345    0.0000 O   0  0
   -0.8897    0.4793    0.0000 C   0  0  1  0  0  0
   -1.4276   -0.4517    0.0000 N   0  0
   -0.3517    0.1690    0.0000 C   0  0
   -0.8897    1.0966    0.0000 O   0  0
    0.1828    0.4793    0.0000 C   0  0
    0.7207    0.1690    0.0000 C   0  0
    1.2552    0.4793    0.0000 C   0  0
    1.7931    0.1690    0.0000 C   0  0
    2.3276    0.4793    0.0000 C   0  0
    2.8655    0.1690    0.0000 C   0  0
    3.4034    0.4793    0.0000 C   0  0
    3.9379    0.1690    0.0000 C   0  0
    4.4759    0.4793    0.0000 C   0  0
    5.0103    0.1690    0.0000 C   0  0
    5.5483    0.4793    0.0000 C   0  0
    6.0793    0.1690    0.0000 C   0  0
    6.6207    0.4793    0.0000 C   0  0
    7.1586    0.1690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  1
 10 14  1  0
 12 15  1  0
 12 16  1  1
 15 17  1  0
 15 18  1  6
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  6  9  1  0
M  END
> <Source_Id>
C01747

> <Synonyms>
Psychosine
 Galactosylsphingosine
 O-Galactosylsphingosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psychosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1611

> <Molecular_Formula>
C24H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.335254

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   23.4039  -16.8713    0.0000 C   0  0
   23.4039  -15.4813    0.0000 C   0  0
   22.1847  -17.5724    0.0000 N   0  0
   24.6043  -17.5724    0.0000 C   0  0
   22.1974  -14.7738    0.0000 N   0  0
   24.6043  -14.7991    0.0000 C   0  0
   20.9717  -16.8775    0.0000 C   0  0
   22.1909  -18.9433    0.0000 C   0  0
   25.7982  -16.8713    0.0000 C   0  0
   20.9844  -15.4751    0.0000 C   0  0
   25.7982  -15.4813    0.0000 C   0  0
   24.5405  -13.5619    0.0000 O   0  0
   19.7399  -17.5724    0.0000 C   0  0
   19.7714  -14.7549    0.0000 C   0  0
   18.5206  -16.8649    0.0000 C   0  0
   18.5016  -15.3804    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 13 15  2  0
 14 16  2  0
  7 10  2  0
  9 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C01748

> <Synonyms>
Pyocyanine
 Reduced pyocyanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyocyanine

> <Canonical_Smiles>
CN1c2ccccc2Nc3c(O)cccc13

> <MMDid>
1612

> <Molecular_Formula>
C13H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.094963

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   22.9713  -17.5398    0.0000 C   0  0
   21.7241  -18.2357    0.0000 O   0  0
   20.5108  -18.9318    0.0000 C   0  0  1  0  0  0
   20.5173  -20.3110    0.0000 C   0  0  1  0  0  0
   19.2977  -18.2357    0.0000 O   0  0
   19.3040  -21.0071    0.0000 C   0  0  1  0  0  0
   21.7241  -21.0071    0.0000 O   0  0
   18.1694  -18.9318    0.0000 C   0  0  2  0  0  0
   18.1483  -20.3431    0.0000 C   0  0  2  0  0  0
   19.3040  -22.4056    0.0000 O   0  0
   16.9159  -18.2422    0.0000 C   0  0
   16.9094  -21.0134    0.0000 O   0  0
   24.1680  -18.2543    0.0000 C   0  0
   25.3906  -17.5722    0.0000 C   0  0
   25.3644  -16.1724    0.0000 C   0  0
   24.2144  -15.4578    0.0000 O   0  0
   22.9452  -16.1400    0.0000 C   0  0
   26.6158  -18.2495    0.0000 C   0  0
   27.7683  -17.5270    0.0000 C   0  0
   27.7889  -16.1272    0.0000 C   0  0
   26.5636  -15.4499    0.0000 C   0  0
   24.1942  -19.6464    0.0000 O   0  0
   28.9632  -15.4198    0.0000 O   0  0
   26.5952  -19.6460    0.0000 O   0  0
   21.7509  -15.4410    0.0000 C   0  0
   21.7591  -14.0467    0.0000 C   0  0
   20.5508  -13.3396    0.0000 C   0  0
   19.3343  -14.0324    0.0000 C   0  0
   19.3260  -15.4266    0.0000 C   0  0
   20.5343  -16.1338    0.0000 C   0  0
   18.1217  -13.3227    0.0000 O   0  0
   20.5123  -11.9469    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  6  9  1  0
  6 10  1  6
  8 11  1  6
  9 12  1  1
  8  9  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 17  2  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 21  2  0
 13 22  2  0
 20 23  1  0
 18 24  1  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 28 31  1  0
 27 32  1  0
M  END
> <Source_Id>
C01750

> <Synonyms>
Quercitrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercitrin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1613

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   25.3451  -20.8189    0.0000 C   0  0
   25.3451  -22.2266    0.0000 C   0  0
   24.1229  -20.1213    0.0000 C   0  0
   24.1229  -22.9370    0.0000 C   0  0
   26.5481  -22.9177    0.0000 O   0  0
   22.9198  -20.8189    0.0000 C   0  0
   24.1164  -18.7329    0.0000 O   0  0
   22.9198  -22.2266    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C01751
CPD-623
D00133

> <Synonyms>
Resorcinol
 Resorcin
 1,3-Benzenediol
 1,3-Dihydroxybenzene
 m-Hydroquinone
resorcinol
Resorcin (JAN)
 Resorcinol (USP)
 Resorcin (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Resorcinol

> <Canonical_Smiles>
Oc1cccc(O)c1

> <MMDid>
1614

> <Molecular_Formula>
C6H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03678

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   22.4000  -17.6400    0.0000 C   0  0
   22.4000  -19.0400    0.0000 C   0  0
   23.5900  -19.7400    0.0000 C   0  0
   24.8500  -19.0400    0.0000 C   0  0
   24.8500  -17.6400    0.0000 C   0  0
   23.5900  -16.9400    0.0000 C   0  0
   21.2100  -16.9400    0.0000 C   0  0
   19.9500  -17.6400    0.0000 C   0  0
   19.9500  -19.0400    0.0000 C   0  0
   21.2100  -19.7400    0.0000 O   0  0
   26.0400  -16.9400    0.0000 O   0  0
   26.0400  -15.5400    0.0000 C   0  0
   26.0400  -19.7400    0.0000 O   0  0
   18.7434  -19.7500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
  5 11  1  0
 11 12  1  0
  4 13  1  0
  9 14  2  0
M  END
> <Source_Id>
C01752
SCOPOLETIN

> <Synonyms>
Scopoletin
scopoletin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Scopoletin

> <Canonical_Smiles>
COc1cc2C=CC(=O)Oc2cc1O

> <MMDid>
1615

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   20.9142  -18.5964    0.0000 C   0  0  1  0  0  0
   22.1229  -17.8886    0.0000 C   0  0  1  0  0  0
   19.7118  -17.9011    0.0000 C   0  0  1  0  0  0
   20.9591  -20.0243    0.0000 C   0  0
   22.1229  -16.4921    0.0000 C   0  0  1  0  0  0
   24.6041  -17.9011    0.0000 C   0  0
   18.5155  -18.6025    0.0000 C   0  0  2  0  0  0
   19.7693  -16.5108    0.0000 C   0  0
   19.7180  -20.6694    0.0000 C   0  0
   23.3379  -15.7968    0.0000 C   0  0  2  0  0  0
   20.9080  -15.8032    0.0000 C   0  0
   22.1491  -15.1768    0.0000 C   0  0
   24.5404  -16.5046    0.0000 C   0  0
   18.5155  -19.9805    0.0000 C   0  0
   17.3193  -17.9200    0.0000 C   0  0
   18.5741  -17.3136    0.0000 C   0  0
   23.3443  -14.4316    0.0000 C   0  0  1  0  0  0
   17.3193  -20.6756    0.0000 C   0  0
   16.1418  -18.6025    0.0000 C   0  0
   24.5216  -13.7552    0.0000 C   0  0
   22.1668  -13.7488    0.0000 C   0  0
   16.1418  -19.9805    0.0000 C   0  0  2  0  0  0
   25.6990  -14.4441    0.0000 C   0  0
   14.9582  -20.6569    0.0000 O   0  0
   26.8827  -13.7677    0.0000 C   0  0  2  0  0  0
   28.0601  -14.4503    0.0000 C   0  0
   25.6990  -13.0788    0.0000 C   0  0
   29.2438  -13.7739    0.0000 C   0  0
   28.0539  -15.9557    0.0000 C   0  0
   25.7054  -11.7134    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  1
 26 28  1  0
 26 29  1  0
 27 30  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C01753
HMDB00852
LMST01040129

> <Synonyms>
Sitosterol
 beta-Sitosterol
Beta-Sitosterol
LMST01040129

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sitosterol

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
1616

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.1200  -16.1700    0.0000 C   0  0
   20.7200  -16.1700    0.0000 N   0  0
   23.5200  -16.1700    0.0000 S   0  0
  1  2  3  0
  1  3  1  0
M  END
> <Source_Id>
C01755
HMDB01453
HSCN
C01755

> <Synonyms>
Thiocyanate
 Thiocyanic acid
Thiocyanate
thiocyanate
Thiocyanate

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thiocyanate

> <Canonical_Smiles>
SC#N

> <MMDid>
1617

> <Molecular_Formula>
CHNS

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.98297

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   22.2785  -16.2490    0.0000 C   0  0
   22.2785  -14.8470    0.0000 C   0  0
   21.0639  -16.9561    0.0000 C   0  0
   23.6202  -16.6841    0.0000 N   0  0
   21.0580  -14.1461    0.0000 N   0  0
   23.6141  -14.4059    0.0000 N   0  0
   19.8372  -16.2490    0.0000 N   0  0
   21.0639  -18.2734    0.0000 S   0  0
   24.4481  -15.5480    0.0000 C   0  0
   19.8312  -14.8470    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6  9  2  0
  7 10  1  0
M  END
> <Source_Id>
C01756

> <Synonyms>
Thiopurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiopurine

> <Canonical_Smiles>
Sc1ncnc2nc[nH]c12

> <MMDid>
1618

> <Molecular_Formula>
C5H4N4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.015667

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.5131  -16.2009    0.0000 C   0  0
   22.9735  -15.5078    0.0000 C   0  0
   20.1146  -15.5017    0.0000 C   0  0
   24.1554  -16.1515    0.0000 C   0  0
   22.9427  -14.1651    0.0000 O   0  0
   18.9451  -16.1700    0.0000 C   0  0
   20.1209  -14.1588    0.0000 O   0  0
   24.1741  -17.5005    0.0000 C   0  0
   25.3499  -18.1564    0.0000 O   0  0
   23.0170  -18.1873    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C01757

> <Synonyms>
Triacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triacetate

> <Canonical_Smiles>
C\C(=C\C(=C/C(=O)O)\O)\O

> <MMDid>
1619

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   22.7048  -17.5566    0.0000 C   0  0  2  0  0  0
   22.7048  -18.9566    0.0000 C   0  0  2  0  0  0
   23.9200  -19.6565    0.0000 C   0  0  1  0  0  0
   25.1281  -18.9566    0.0000 C   0  0
   25.1281  -17.5566    0.0000 C   0  0  1  0  0  0
   23.9200  -16.8567    0.0000 C   0  0  1  0  0  0
   21.2128  -16.8560    0.0000 O   0  0
   19.1652  -18.6174    0.0000 C   0  0  1  0  0  0
   19.6009  -17.2867    0.0000 C   0  0  1  0  0  0
   18.4652  -16.4608    0.0000 O   0  0
   17.3297  -17.2867    0.0000 C   0  0  1  0  0  0
   17.7653  -18.6174    0.0000 C   0  0  1  0  0  0
   15.9977  -16.8560    0.0000 C   0  0
   14.9588  -17.7940    0.0000 O   0  0
   19.9866  -19.7508    0.0000 O   0  0
   16.9437  -19.7507    0.0000 O   0  0
   21.7728  -19.7270    0.0000 O   0  0
   23.9217  -21.0563    0.0000 N   0  0
   26.3410  -16.8575    0.0000 N   0  0
   23.9217  -15.4568    0.0000 O   0  0
   25.1349  -14.7584    0.0000 C   0  0  1  0  0  0
   26.3444  -15.4602    0.0000 O   0  0
   27.5576  -14.7618    0.0000 C   0  0  1  0  0  0
   27.5593  -13.3620    0.0000 C   0  0  2  0  0  0
   26.3480  -12.6605    0.0000 C   0  0  1  0  0  0
   25.1348  -13.3589    0.0000 C   0  0  1  0  0  0
   28.7690  -15.4633    0.0000 C   0  0
   28.7673  -16.8631    0.0000 N   0  0
   28.7725  -12.6636    0.0000 O   0  0
   26.3497  -11.2607    0.0000 O   0  0
   23.9227  -12.6583    0.0000 N   0  0
  2 17  1  6
  1  2  1  0
  3 18  1  1
  2  3  1  0
  5 19  1  1
  3  4  1  0
  6 20  1  6
  4  5  1  0
 21 20  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  5  6  1  0
 23 27  1  1
 11 13  1  1
 27 28  1  0
  6  1  1  0
 24 29  1  6
 13 14  1  0
 25 30  1  1
  9  7  1  1
 26 31  1  6
  8 15  1  6
  1  7  1  1
 12 16  1  6
M  END
> <Source_Id>
C01759

> <Synonyms>
Vistamycin
 Ribostamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vistamycin

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
1620

> <Molecular_Formula>
C17H34N4O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.227496

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   21.5256  -16.2073    0.0000 C   0  0  2  0  0  0
   20.3003  -15.5081    0.0000 C   0  0
   21.5256  -17.6186    0.0000 C   0  0
   22.7317  -15.5016    0.0000 C   0  0
   22.5854  -17.0401    0.0000 O   0  0
   19.0942  -16.2073    0.0000 C   0  0
   19.7247  -14.3708    0.0000 C   0  0
   20.9868  -14.3655    0.0000 C   0  0
   20.3003  -18.3308    0.0000 C   0  0
   22.5982  -18.3117    0.0000 C   0  0
   23.9442  -16.2010    0.0000 C   0  0
   19.0942  -17.6186    0.0000 C   0  0
   25.1503  -15.4953    0.0000 C   0  0  1  0  0  0
   17.9517  -18.3817    0.0000 O   0  0
   26.3628  -16.1945    0.0000 C   0  0
   25.1440  -14.3831    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  6
  9 12  1  0
M  END
> <Source_Id>
C01760

> <Synonyms>
Vomifoliol
 (6S,9R)-6-hydroxy-3-oxo-alpha-ionol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vomifoliol

> <Canonical_Smiles>
C[C@@H](O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
1621

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
    8.6641   -6.2615    0.0000 C   0  0  1  0  0  0
    9.0656   -6.8305    0.0000 C   0  0
    7.9945   -6.4723    0.0000 C   0  0
    8.6572   -4.5953    0.0000 C   0  0  1  0  0  0
    8.9513   -5.6292    0.0000 C   0  0
    9.7014   -6.6831    0.0000 C   0  0  1  0  0  0
    8.6538   -7.3926    0.0000 N   0  0
    7.9911   -7.1714    0.0000 C   0  0
    7.3884   -6.1210    0.0000 C   0  0
   10.6478   -4.5953    0.0000 C   0  0
    8.2236   -4.0410    0.0000 O   0  0
    9.6477   -5.5624    0.0000 C   0  0  1  0  0  0
   10.0492   -6.1272    0.0000 N   0  0
   10.2497   -6.9944    0.0000 C   0  0
    7.3884   -7.5227    0.0000 C   0  0
    6.7794   -6.4723    0.0000 C   0  0
   10.6444   -6.4385    0.0000 C   0  0  1  0  0  0
   11.0095   -5.9805    0.0000 C   0  0  1  0  0  0
    6.7794   -7.1714    0.0000 C   0  0
   11.5654   -6.3318    0.0000 C   0  0
   11.6500   -5.6986    0.0000 O   0  0
   12.2480   -6.4853    0.0000 C   0  0
   12.4553   -7.1583    0.0000 C   0  0
    7.6198   -3.6870    0.0000 C   0  0
    7.6244   -2.9871    0.0000 O   0  0
    7.0114   -4.0330    0.0000 C   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  6
 20 22  2  0
 22 23  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
 11 24  1  0
  1  2  1  0
 24 25  2  0
  1  3  1  0
 24 26  1  0
M  END
> <Source_Id>
C01761

> <Synonyms>
Vomilenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vomilenine

> <Canonical_Smiles>
C\C=C\1/[C@@H]2C[C@@H]3N([C@H]4C[C@]5([C@H](OC(=O)C)C24)C3=Nc6ccccc56)[C@@H]1O

> <MMDid>
1622

> <Molecular_Formula>
C21H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.163043

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   19.5636  -12.2457    0.0000 C   0  0
   20.8454  -12.6584    0.0000 N   0  0
   19.5636  -10.8896    0.0000 C   0  0
   18.3865  -12.9296    0.0000 N   0  0
   20.5066  -15.3271    0.0000 C   0  0  2  0  0  0
   21.6407  -11.5738    0.0000 C   0  0
   20.8517  -10.4767    0.0000 N   0  0
   18.3865  -10.2179    0.0000 C   0  0
   17.2278  -12.2457    0.0000 C   0  0
   19.4033  -14.5258    0.0000 O   0  0
   20.0997  -16.5843    0.0000 C   0  0  1  0  0  0
   17.2278  -10.8896    0.0000 N   0  0
   18.3802   -9.0212    0.0000 O   0  0
   16.0630  -12.9112    0.0000 O   0  0
   18.3309  -15.3087    0.0000 C   0  0  1  0  0  0
   18.7624  -16.5843    0.0000 C   0  0  1  0  0  0
   20.9010  -17.6629    0.0000 O   0  0
   17.0491  -14.9019    0.0000 C   0  0
   17.9797  -17.6752    0.0000 O   0  0
   16.0630  -15.8016    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C01762

> <Synonyms>
Xanthosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
1623

> <Molecular_Formula>
C10H12N4O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.075686

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   11.9546   -8.7439    0.0000 C   0  0
   12.3672   -8.1232    0.0000 C   0  0
   11.1796   -9.1565    0.0000 C   0  0  2  0  0  0
   12.8570   -8.8982    0.0000 C   0  0
   11.7197   -8.1734    0.0000 C   0  0
   12.3672   -9.4383    0.0000 C   0  0
   12.1089   -7.5796    0.0000 C   0  0
   12.8068   -7.8379    0.0000 C   0  0
   11.5922  -10.0052    0.0000 C   0  0
   10.6945   -9.6733    0.0000 O   0  0
   13.2966   -9.6966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6  9  1  0
  6 11  1  0
M  END
> <Source_Id>
C01765
LMPR0102120003

> <Synonyms>
(+)-Borneol
 d-Borneol
 Borneocamphor
 endo-2-Bornanol
 Sumatra camphor
 (1R,2S,4R)-(+)-Borneol
LMPR0102120003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Borneol

> <Canonical_Smiles>
CC1(C)C2CCC1(C)[C@@H](O)C2

> <MMDid>
1624

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   12.3413   -8.8939    0.0000 C   0  0
   11.9245   -8.2648    0.0000 C   0  0
   13.1246   -9.3107    0.0000 C   0  0  1  0  0  0
   11.4263   -9.0482    0.0000 C   0  0
   12.5803   -8.3151    0.0000 C   0  0
   11.9245   -9.5966    0.0000 C   0  0
   12.1828   -7.7129    0.0000 C   0  0
   11.4766   -7.9754    0.0000 C   0  0
   12.7078  -10.1719    0.0000 C   0  0
   13.5180   -9.7691    0.0000 O   0  0
   10.9826   -9.8591    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6  9  1  0
  6 11  1  0
M  END
> <Source_Id>
C01766
LMPR0102120004

> <Synonyms>
(-)-Borneol
 L-Borneol
 (1S,2R,4S)-(-)-Borneol
LMPR0102120004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Borneol

> <Canonical_Smiles>
CC1(C)C2CCC1(C)[C@H](O)C2

> <MMDid>
1625

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.1310   -0.5379    0.0000 C   0  0  1  0  0  0
    0.5931   -0.1103    0.0000 C   0  0
   -0.8483   -0.1103    0.0000 C   0  0
   -0.1310   -1.3621    0.0000 C   0  0
    0.5931    0.7207    0.0000 C   0  0
   -0.8483    0.7207    0.0000 C   0  0
    0.5793   -1.7759    0.0000 C   0  0
   -0.8517   -1.7724    0.0000 C   0  0
   -0.1310    1.1345    0.0000 C   0  0
    1.3035    1.1345    0.0000 O   0  0
   -0.1310    1.9586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  9 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C01767
LMPR0102090007

> <Synonyms>
(-)-Carvone
 (4R)-Carvone
LMPR0102090007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Carvone

> <Canonical_Smiles>
CC(=C)[C@@H]1CC=C(C)C(=O)C1

> <MMDid>
1626

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   22.6303  -16.4758    0.0000 C   0  0
   22.2031  -15.1501    0.0000 C   0  0
   21.5213  -17.2917    0.0000 O   0  0
   23.9496  -16.9028    0.0000 O   0  0
   20.7565  -15.1310    0.0000 C   0  0
   20.3868  -16.4886    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C01770
HMDB00549
CPD-8574
DB04699

> <Synonyms>
1,4-Lactone
Gamma-Butyrolactone
a 1,4-lactone
4-Butyrolactone

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
1,4-Lactone

> <Canonical_Smiles>
O=C1CCCO1

> <MMDid>
1627

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.1306  -15.0946    0.0000 C   0  0
   23.3400  -15.7959    0.0000 C   0  0
   20.9148  -15.7959    0.0000 C   0  0
   23.3400  -17.4782    0.0000 O   0  0
   24.5495  -15.0946    0.0000 O   0  0
   19.7053  -15.0946    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C01771
HMDB10720
LMFA01030195
DB02074

> <Synonyms>
2-Butenoate
 2-Butenoic acid
 Crotonic acid
But-2-enoic acid
LMFA01030195
Butenoic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-Butenoate

> <Canonical_Smiles>
C\C=C\C(=O)O

> <MMDid>
1628

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   23.6600  -19.6700    0.0000 C   0  0
   23.6600  -21.0700    0.0000 C   0  0
   24.8724  -21.7700    0.0000 C   0  0
   26.0849  -21.0700    0.0000 C   0  0
   26.0849  -19.6700    0.0000 C   0  0
   24.8724  -18.9700    0.0000 C   0  0
   22.4476  -18.9700    0.0000 C   0  0
   21.2521  -19.6604    0.0000 C   0  0
   20.0647  -18.9749    0.0000 C   0  0
   18.8735  -19.6629    0.0000 O   0  0
   20.0645  -17.5702    0.0000 O   0  0
   24.8724  -17.5702    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
M  END
> <Source_Id>
C01772
C03549
HMDB02641
DB01650

> <Synonyms>
trans-2-Hydroxycinnamate
 trans-2-Hydroxycinnamic acid
2-Hydroxycinnamate
 2-Coumaric acid
 o-Coumaric acid
 2-Coumarate
2-Hydroxycinnamic acid
trans-2-hydroxycinnamic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
trans-2-Hydroxycinnamate

> <Canonical_Smiles>
OC(=O)\C=C\c1ccccc1O

> <MMDid>
1629

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 74 77  0  0  1  0            999 V2000
   28.1173  -29.0202    0.0000 N   0  0
   27.5642  -30.2718    0.0000 C   0  0  2  0  0  0
   27.3256  -27.9143    0.0000 C   0  0
   29.4562  -28.9911    0.0000 C   0  0
   26.2779  -30.7376    0.0000 C   0  0
   28.4725  -31.1683    0.0000 C   0  0
   28.2046  -26.8664    0.0000 C   0  0  1  0  0  0
   25.9693  -27.9083    0.0000 O   0  0
   29.7649  -30.4698    0.0000 C   0  0  1  0  0  0
   24.6304  -29.9342    0.0000 N   0  0
   26.0450  -32.0706    0.0000 O   0  0
   27.4246  -25.7603    0.0000 N   0  0
   29.5552  -26.8664    0.0000 C   0  0  1  0  0  0
   31.0222  -31.0054    0.0000 O   0  0
   23.3497  -30.3940    0.0000 C   0  0  2  0  0  0
   28.2978  -24.7125    0.0000 C   0  0
   30.2420  -25.6847    0.0000 C   0  0
   30.2420  -28.0422    0.0000 O   0  0
   22.5986  -29.2532    0.0000 C   0  0
   22.7444  -31.6980    0.0000 C   0  0  1  0  0  0
   27.5176  -23.6122    0.0000 C   0  0  2  0  0  0
   29.6484  -24.7707    0.0000 O   0  0
   23.5242  -27.2448    0.0000 N   0  0
   21.8071  -30.3474    0.0000 O   0  0
   21.3705  -31.6863    0.0000 C   0  0  2  0  0  0
   23.4719  -32.7517    0.0000 O   0  0
   28.3910  -22.5701    0.0000 C   0  0
   29.4622  -23.5948    0.0000 N   0  0
   22.5579  -25.6904    0.0000 C   0  0  2  0  0  0
   20.6370  -30.5395    0.0000 C   0  0
   20.7592  -32.8973    0.0000 O   0  0
   27.9252  -21.2954    0.0000 C   0  0  2  0  0  0
   30.6322  -22.9021    0.0000 C   0  0
   23.2915  -24.5843    0.0000 C   0  0
   21.3879  -25.2829    0.0000 C   0  0  1  0  0  0
   21.2481  -29.3288    0.0000 C   0  0
   26.5747  -21.0625    0.0000 C   0  0  2  0  0  0
   28.7985  -20.2533    0.0000 O   0  0
   30.6496  -21.5165    0.0000 O   0  0
   22.4997  -23.4143    0.0000 N   0  0
   24.2754  -24.5843    0.0000 O   0  0
   20.2468  -26.0397    0.0000 C   0  0
   21.2423  -24.1594    0.0000 O   0  0
   20.0663  -30.0041    0.0000 C   0  0
   21.2481  -27.9607    0.0000 C   0  0
   25.3639  -21.9125    0.0000 N   0  0
   26.1090  -19.7877    0.0000 O   0  0
   22.9248  -22.1046    0.0000 C   0  0  2  0  0  0
   21.1375  -23.4085    0.0000 C   0  0
   18.8846  -29.3229    0.0000 C   0  0
   20.0663  -27.2740    0.0000 C   0  0
   24.0367  -21.3244    0.0000 O   0  0
   21.8128  -21.3128    0.0000 C   0  0  2  0  0  0
   20.7185  -22.1046    0.0000 C   0  0  1  0  0  0
   18.8846  -27.9607    0.0000 C   0  0
   21.8071  -19.9565    0.0000 O   0  0
   19.4320  -21.6854    0.0000 C   0  0
   17.7029  -27.2740    0.0000 O   0  0
   32.2225  -23.6190    0.0000 C   0  0
   34.4024  -22.5782    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
   32.2225  -23.6190    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  1
  7 13  1  0
  9 14  1  6
 15 10  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  1  6
 21 27  1  6
 21 28  1  1
 29 23  1  1
 25 30  1  0
 25 31  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  0
 29 35  1  0
 30 36  1  0
 32 37  1  0
 32 38  1  6
 33 39  2  0
 34 40  1  0
 34 41  2  0
 35 42  1  0
 35 43  1  1
 36 44  2  0
 36 45  1  0
 37 46  1  0
 37 47  1  6
 40 48  1  0
 40 49  1  0
 44 50  1  0
 45 51  2  0
 46 52  1  0
 48 53  1  0
 49 54  1  0
 50 55  2  0
 53 56  1  6
 54 57  1  6
 55 58  1  0
  6  9  1  0
 48 52  1  1
 51 55  1  0
 53 54  1  0
 33 59  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 60  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15  59  61  62  63  64  65  66  67  68  69  70  71  72  73  74
M  SBL   1  2  62  77
M  SPA   1  1  59
M  SMT   1 15
M  SDI   1  4   31.4300  -24.2900   31.4300  -22.4000
M  SDI   1  4   32.8300  -22.4000   32.8300  -24.2900
M  END
> <Source_Id>
C01776

> <Synonyms>
Aculeacin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aculeacin A

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NO[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)Cc4ccc(O)cc4)[C@@H](C)O

> <MMDid>
1630

> <Molecular_Formula>
C51H85N7O16

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.605283

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   22.2446  -14.7207    0.0000 C   0  0
   22.2446  -16.0768    0.0000 C   0  0
   23.4190  -16.7548    0.0000 C   0  0
   24.5935  -16.0768    0.0000 C   0  0
   24.5935  -14.7207    0.0000 C   0  0
   23.4190  -14.0427    0.0000 C   0  0
   26.9423  -16.0768    0.0000 N   0  0
   26.9423  -14.7207    0.0000 C   0  0
   25.7679  -14.0427    0.0000 N   0  0
   21.0702  -16.7548    0.0000 S   0  0
   19.9122  -16.0861    0.0000 C   0  0
   18.7620  -16.7501    0.0000 C   0  0
   17.6082  -16.0836    0.0000 C   0  0
   28.1023  -14.0509    0.0000 N   0  0
   29.2533  -14.7153    0.0000 C   0  0
   30.4068  -14.0494    0.0000 O   0  0
   29.2534  -16.0766    0.0000 O   0  0
   31.5591  -14.7146    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
M  END
> <Source_Id>
C01779

> <Synonyms>
Albendazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albendazole

> <Canonical_Smiles>
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1

> <MMDid>
1631

> <Molecular_Formula>
C12H15N3O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.088498

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    0.9379    0.4448    0.0000 C   0  0  1  0  0  0
    0.9379   -0.3586    0.0000 C   0  0  2  0  0  0
    1.6379    0.8483    0.0000 C   0  0  2  0  0  0
    0.2414    0.8483    0.0000 C   0  0
    0.9345    1.2483    0.0000 C   0  0
    0.2414   -0.7586    0.0000 C   0  0  1  0  0  0
    2.3310   -0.3586    0.0000 C   0  0
    2.3310    0.4448    0.0000 C   0  0
    1.6414    1.6690    0.0000 C   0  0
   -0.4586    0.4448    0.0000 C   0  0  1  0  0  0
    0.2241    1.6586    0.0000 O   0  0
   -0.4586   -0.3586    0.0000 C   0  0  2  0  0  0
    0.2379   -1.5655    0.0000 C   0  0
    2.3517    2.0759    0.0000 C   0  0
    0.9310    2.0793    0.0000 O   0  0
   -1.1552    0.8483    0.0000 O   0  0
   -1.1586   -0.7586    0.0000 C   0  0  2  0  0  0
   -0.4586   -1.9690    0.0000 C   0  0
    3.0621    1.6655    0.0000 O   0  0
   -1.1586   -1.5655    0.0000 C   0  0
   -1.8483   -0.3586    0.0000 C   0  0
   -1.1655    0.0448    0.0000 C   0  0
   -1.8483   -1.9690    0.0000 C   0  0
   -2.5483   -0.7586    0.0000 C   0  0
   -2.5483   -1.5655    0.0000 C   0  0
   -3.2448   -1.9690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  2  0
 12  6  1  1
  6 13  1  6
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  1
 20 23  2  0
 21 24  1  0
 23 25  1  0
 25 26  2  0
  7  8  1  0
 10 12  1  0
 18 20  1  0
 24 25  1  0
M  END
> <Source_Id>
C01780
LMST02030026
C01780
M_aldstrn_m
DB04630

> <Synonyms>
Aldosterone
 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al
LMST02030026
Aldosterone
Aldosterone
Aldosterone

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Aldosterone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O

> <MMDid>
1632

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910582D

  7  8  0  0  0  0            999 V2000
   22.6838  -16.8500    0.0000 C   0  0
   22.6838  -15.4648    0.0000 C   0  0
   23.9619  -16.2392    0.0000 O   0  0
   21.4810  -17.5489    0.0000 C   0  0
   21.4810  -14.7785    0.0000 C   0  0
   20.2974  -16.8500    0.0000 C   0  0
   20.2974  -15.4648    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  2  0
  5  7  2  0
  2  3  1  0
  6  7  1  0
M  END
> <Source_Id>
C01782

> <Synonyms>
Arene oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arene oxide

> <Canonical_Smiles>
O1C2C=CC=CC12

> <MMDid>
1633

> <Molecular_Formula>
C6H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.041865

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   22.7090  -15.4553    0.0000 C   0  0
   22.7090  -16.8609    0.0000 C   0  0
   21.4885  -14.7587    0.0000 C   0  0
   23.9101  -14.7587    0.0000 Hg  0  0
   21.4885  -17.5702    0.0000 C   0  0
   20.2874  -15.4553    0.0000 C   0  0
   20.2874  -16.8609    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  END
> <Source_Id>
C01783
DB04558

> <Synonyms>
Arylmercury
Phenylmercury

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Arylmercury

> <Canonical_Smiles>
[Hg]c1ccccc1

> <MMDid>
1634

> <Molecular_Formula>
C6H5Hg

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.00494

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.1200  -15.7863    0.0000 C   0  0
   20.9103  -16.4776    0.0000 C   0  0
   23.3362  -16.4776    0.0000 C   0  0
   22.1137  -14.3909    0.0000 C   0  0
   20.9103  -17.8859    0.0000 C   0  0
   23.3362  -17.8859    0.0000 C   0  0
   20.9038  -13.6997    0.0000 N   0  0
   23.3169  -13.6932    0.0000 N   0  0
   22.1200  -18.5963    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
M  END
> <Source_Id>
C01784

> <Synonyms>
Benzamidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzamidine

> <Canonical_Smiles>
NC(=N)c1ccccc1

> <MMDid>
1635

> <Molecular_Formula>
C7H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.068748

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   28.6903  -18.1860    0.0000 C   0  0  2  0  0  0
   29.5563  -15.8955    0.0000 N   0  0
   27.5609  -17.3639    0.0000 O   0  0
   28.2763  -19.4662    0.0000 C   0  0  1  0  0  0
   28.3578  -15.1989    0.0000 C   0  0
   30.7487  -15.2240    0.0000 C   0  0
   26.4564  -18.1608    0.0000 C   0  0  1  0  0  0
   26.8894  -19.4662    0.0000 C   0  0  1  0  0  0
   29.0857  -20.5643    0.0000 O   0  0
   28.3640  -13.8371    0.0000 N   0  0
   27.1780  -15.8766    0.0000 O   0  0
   30.7487  -13.8371    0.0000 C   0  0
   25.1574  -17.7592    0.0000 C   0  0
   26.1050  -20.5769    0.0000 O   0  0
   29.5563  -13.1468    0.0000 C   0  0
   23.7892  -17.7592    0.0000 O   0  0
   29.5563  -11.9888    0.0000 N   0  0
   22.4276  -17.7592    0.0000 P   0  0
   21.0595  -17.7592    0.0000 O   0  0
   22.4276  -19.1272    0.0000 O   0  0
   22.4276  -16.3974    0.0000 O   0  0
   19.6915  -17.7592    0.0000 P   0  0
   18.3297  -17.7592    0.0000 O   0  0
   19.6789  -19.1272    0.0000 O   0  0
   19.6915  -16.3974    0.0000 O   0  0
   17.1437  -18.4433    0.0000 C   0  0  2  0  0  0
   17.1437  -19.8238    0.0000 C   0  0  1  0  0  0
   15.9513  -17.7592    0.0000 O   0  0
   15.9513  -20.5205    0.0000 C   0  0
   18.3297  -20.5015    0.0000 O   0  0
   14.7653  -18.4433    0.0000 C   0  0  1  0  0  0
   14.7653  -19.8238    0.0000 C   0  0  2  0  0  0
   13.5855  -17.7592    0.0000 C   0  0
   13.5793  -20.5015    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 31 33  1  1
 32 34  1  1
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C01788

> <Synonyms>
CDP-abequose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-abequose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[C@H](O)C[C@H]1O

> <MMDid>
1636

> <Molecular_Formula>
C15H25N3O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.081181

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   21.9081  -17.3763    0.0000 C   0  0  1  0  0  0
   20.7730  -18.0385    0.0000 C   0  0  1  0  0  0
   21.9017  -16.0647    0.0000 C   0  0  1  0  0  0
   24.2483  -17.3827    0.0000 C   0  0
   19.6190  -17.3889    0.0000 C   0  0  1  0  0  0
   20.8178  -19.3186    0.0000 C   0  0
   23.0432  -15.3899    0.0000 C   0  0  2  0  0  0
   20.7542  -15.4089    0.0000 C   0  0
   21.9283  -14.5519    0.0000 C   0  0
   24.1972  -16.0521    0.0000 C   0  0
   18.4902  -18.0511    0.0000 C   0  0  2  0  0  0
   19.5805  -16.0773    0.0000 C   0  0
   19.6317  -20.0313    0.0000 C   0  0
   23.0368  -14.0152    0.0000 C   0  0  1  0  0  0
   18.4966  -19.3691    0.0000 C   0  0
   17.3362  -17.4015    0.0000 C   0  0
   18.5097  -16.3988    0.0000 C   0  0
   24.2224  -13.3278    0.0000 C   0  0
   21.8450  -13.3342    0.0000 C   0  0
   17.3550  -20.0439    0.0000 C   0  0
   16.1949  -18.0637    0.0000 C   0  0
   25.4080  -13.9962    0.0000 C   0  0
   16.2011  -19.3817    0.0000 C   0  0  2  0  0  0
   26.4674  -13.1575    0.0000 C   0  0  2  0  0  0
   15.0155  -20.0690    0.0000 O   0  0
   27.8232  -14.1540    0.0000 C   0  0
   27.7602  -12.2874    0.0000 C   0  0
   27.8168  -15.5792    0.0000 C   0  0
   29.1217  -13.6009    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  1  1
 26 28  1  0
 26 29  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C01789
LMST01030097

> <Synonyms>
Campesterol
LMST01030097

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Campesterol

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1637

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   20.8307  -15.1093    0.0000 C   0  0
   21.6231  -15.8082    0.0000 C   0  0
   22.3881  -15.1093    0.0000 C   0  0
   20.8307  -16.6613    0.0000 C   0  0
   19.8070  -14.8727    0.0000 Cl  0  0
   23.1807  -15.8082    0.0000 C   0  0
   21.6231  -17.3548    0.0000 C   0  0
   21.1883  -14.3388    0.0000 Cl  0  0
   22.3881  -16.6613    0.0000 C   0  0
   24.2538  -14.5755    0.0000 C   0  0
   22.0358  -13.9647    0.0000 Cl  0  0
   19.8565  -18.0757    0.0000 C   0  0
   19.6638  -16.9255    0.0000 Cl  0  0
   23.1807  -17.3548    0.0000 C   0  0
   24.5015  -15.6376    0.0000 Cl  0  0
   22.0603  -18.5861    0.0000 Cl  0  0
   23.5880  -16.4963    0.0000 Cl  0  0
   25.3656  -14.5811    0.0000 Cl  0  0
   24.5896  -13.5738    0.0000 Cl  0  0
   18.9209  -18.8243    0.0000 O   0  0
   24.2538  -17.8392    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 12 20  2  0
 14 21  1  0
  4  9  1  0
  6 10  1  0
  7 12  1  0
  7 14  1  0
  9 14  1  0
M  END
> <Source_Id>
C01792
CHLORDECONE
C01792

> <Synonyms>
Chlordecone
 Kepone
chlordecone
Chlordecone

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chlordecone

> <Canonical_Smiles>
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl

> <MMDid>
1638

> <Molecular_Formula>
C10Cl10O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
10

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.6834421

$$$$

  SciTegic01210910582D

 76 82  0  0  1  0            999 V2000
    4.5069   -2.2448    0.0000 C   0  0
    4.0552   -1.9862    0.0000 C   0  0  1  0  0  0
    4.9931   -1.9897    0.0000 C   0  0  1  0  0  0
    4.5172   -2.8000    0.0000 C   0  0  1  0  0  0
    4.0586   -1.4448    0.0000 C   0  0
    3.1103   -1.9931    0.0000 C   0  0
    5.4621   -2.2621    0.0000 C   0  0
    4.9966   -1.4483    0.0000 C   0  0
    4.9862   -3.0793    0.0000 C   0  0
    4.0241   -3.0759    0.0000 O   0  0
    3.5862   -1.1690    0.0000 C   0  0
    4.5241   -1.1759    0.0000 C   0  0  2  0  0  0
    4.0586   -0.8793    0.0000 C   0  0
    3.1138   -1.4414    0.0000 C   0  0
    5.4586   -2.8034    0.0000 C   0  0
    5.9345   -1.9966    0.0000 C   0  0
    5.4621   -1.6965    0.0000 C   0  0
    3.5897   -0.6034    0.0000 C   0  0
    4.9207   -0.6414    0.0000 O   0  0
    5.9276   -3.0828    0.0000 C   0  0
    6.4069   -2.2690    0.0000 C   0  0
    3.1034   -0.3172    0.0000 C   0  0
    3.9862   -0.2586    0.0000 C   0  0
    6.4035   -2.8103    0.0000 C   0  0  1  0  0  0
    2.6103   -0.5966    0.0000 C   0  0
    6.8897   -3.0931    0.0000 O   0  0
    2.1241   -0.3138    0.0000 C   0  0
    1.6345   -0.5931    0.0000 S   0  0
    2.1172    0.2172    0.0000 O   0  0
    1.1483   -0.3103    0.0000 C   0  0
    0.6586   -0.5931    0.0000 C   0  0
    0.1690   -0.3103    0.0000 N   0  0
   -0.3207   -0.5931    0.0000 C   0  0
   -0.8069   -0.3103    0.0000 C   0  0
   -0.3207   -1.1586    0.0000 O   0  0
   -1.2966   -0.5931    0.0000 C   0  0
   -1.7862   -0.3138    0.0000 N   0  0
   -2.2759   -0.5931    0.0000 C   0  0
   -2.7621   -0.3138    0.0000 C   0  0
   -2.2759   -1.1586    0.0000 O   0  0
   -3.2517   -0.5931    0.0000 C   0  0
   -2.7621    0.2517    0.0000 O   0  0
   -3.7414   -0.3138    0.0000 C   0  0
   -3.2586   -1.0966    0.0000 C   0  0
   -3.2621   -0.0103    0.0000 C   0  0
   -4.2276   -0.5931    0.0000 O   0  0
   -4.8138   -0.6034    0.0000 P   0  0
   -4.8172    0.5448    0.0000 O   0  0
   -4.8241   -1.2724    0.0000 O   0  0
   -5.3828   -0.5966    0.0000 O   0  0
   -4.8172    1.7414    0.0000 P   0  0
   -3.9172    1.7517    0.0000 O   0  0
   -4.8138    2.3103    0.0000 O   0  0
   -5.3862    1.7483    0.0000 O   0  0
   -3.1448    2.1138    0.0000 C   0  0
   -2.6172    1.9483    0.0000 C   0  0  2  0  0  0
   -2.4379    1.4103    0.0000 C   0  0  2  0  0  0
   -2.1586    2.2793    0.0000 O   0  0
   -1.8621    1.4103    0.0000 C   0  0  2  0  0  0
   -2.7276    1.0069    0.0000 O   0  0
   -1.6897    1.9414    0.0000 C   0  0  2  0  0  0
   -1.5310    0.9552    0.0000 O   0  0
   -3.3276    1.0103    0.0000 P   0  0
   -1.4586    2.9207    0.0000 N   0  0
   -3.2828    1.5483    0.0000 O   0  0
   -3.8793    0.9966    0.0000 O   0  0
   -3.3310    0.4414    0.0000 O   0  0
   -2.4448    2.9207    0.0000 C   0  0
   -1.4552    3.4931    0.0000 C   0  0
   -2.4448    3.4931    0.0000 C   0  0
   -2.9379    2.6345    0.0000 N   0  0
   -1.9483    3.7793    0.0000 N   0  0
   -2.9379    3.7759    0.0000 C   0  0
   -3.4276    2.9207    0.0000 C   0  0
   -3.4276    3.4931    0.0000 N   0  0
   -2.9414    4.3379    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  1
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 39 42  1  0
 41 43  1  0
 41 44  1  0
 41 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  2  0
 52 55  1  0
 56 55  1  1
 56 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 59 62  1  6
 60 63  1  0
 61 64  1  1
 63 65  1  0
 63 66  1  0
 63 67  2  0
 64 68  1  0
 64 69  1  0
 68 70  2  0
 68 71  1  0
 69 72  2  0
 70 73  1  0
 71 74  2  0
 73 75  2  0
 73 76  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
 59 61  1  0
 70 72  1  0
 74 75  1  0
M  END
> <Source_Id>
C01794
HMDB01374

> <Synonyms>
Choloyl-CoA
Choloyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Choloyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CC[C@H]5C6[C@H](O)CC7C[C@H](O)CCC7(C)[C@H]6C[C@H](O)C45C

> <MMDid>
1639

> <Molecular_Formula>
C45H74N7O20P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1157.392225

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.2483    0.2621    0.0000 C   0  0
   -0.9724    0.6621    0.0000 C   0  0
    0.4655    0.6793    0.0000 N   0  3
   -0.2448   -0.5621    0.0000 C   0  0
   -0.9828    1.4897    0.0000 C   0  0
   -1.6862    0.2345    0.0000 C   0  0
    1.1793    0.2759    0.0000 C   0  0
    0.4517    1.5069    0.0000 C   0  0
    0.4759   -0.9690    0.0000 C   0  0
   -1.7069    1.9000    0.0000 C   0  0
   -0.2690    1.9138    0.0000 C   0  0
   -2.4103    0.6379    0.0000 C   0  0
    1.1862   -0.5517    0.0000 C   0  0
    0.4793   -1.7966    0.0000 C   0  0
   -2.4241    1.4690    0.0000 C   0  0
   -3.2000    0.3690    0.0000 O   0  0
    1.9035   -0.9621    0.0000 C   0  0
    1.2000   -2.2000    0.0000 C   0  0
   -3.2207    1.7172    0.0000 O   0  0
    1.9103   -1.7828    0.0000 C   0  0
    2.6172   -0.5379    0.0000 O   0  0
   -3.8276    1.1552    0.0000 C   0  0
    2.6310   -2.1966    0.0000 O   0  0
    3.3379   -0.9414    0.0000 C   0  0
    3.3517   -1.7759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 20  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C01795

> <Synonyms>
Columbamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Columbamine

> <Canonical_Smiles>
COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3c2cc1O

> <MMDid>
1640

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.139783

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
    0.2379   -0.3138    0.0000 C   0  0  2  0  0  0
   -0.5931   -0.3138    0.0000 C   0  0  1  0  0  0
    0.4828    0.4586    0.0000 C   0  0  3  0  0  0
    0.7276   -0.9828    0.0000 O   0  0
   -0.8586    0.4724    0.0000 C   0  0
   -1.0724   -0.9862    0.0000 O   0  0
   -0.1931    0.9552    0.0000 O   0  0
    1.2690    0.7138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  4
  5  7  1  0
M  END
> <Source_Id>
C01796
HMDB02649

> <Synonyms>
D-Erythrose
Erythrose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Erythrose

> <Canonical_Smiles>
O[C@@H]1COC(O)[C@@H]1O

> <MMDid>
1641

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   21.5228  -15.7998    0.0000 C   0  0  2  0  0  0
   22.7399  -16.5018    0.0000 C   0  0
   21.5228  -14.4023    0.0000 C   0  0
   20.3121  -16.5018    0.0000 N   0  0
   22.7399  -17.9056    0.0000 C   0  0
   22.7399  -13.7069    0.0000 O   0  0
   20.3121  -13.7069    0.0000 O   0  0
   23.9506  -18.6011    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C01799

> <Synonyms>
D-Norvaline
 D-2-Aminovaleric acid
 D-2-Aminopentanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Norvaline

> <Canonical_Smiles>
CCC[C@@H](N)C(=O)O

> <MMDid>
1642

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.3586    0.2759    0.0000 C   0  0  2  0  0  0
   -0.0931   -0.5069    0.0000 C   0  0  2  0  0  0
    0.3069    0.7586    0.0000 O   0  0
   -1.1517    0.5241    0.0000 C   0  0
    0.7448   -0.5069    0.0000 C   0  0
   -0.5759   -1.1828    0.0000 O   0  0
    0.9931    0.2621    0.0000 C   0  0  2  0  0  0
   -1.6448   -0.1414    0.0000 O   0  0
    1.7793    0.5172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  7  9  1  1
  5  7  1  0
M  END
> <Source_Id>
C01801
C01801

> <Synonyms>
Deoxyribose
 2-Deoxy-D-erythro-pentose
 Thyminose
 2-Deoxy-D-ribose
Deoxyribose

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyribose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)C[C@@H]1O

> <MMDid>
1643

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   22.0631  -17.2589    0.0000 C   0  0  1  0  0  0
   20.9168  -17.9147    0.0000 C   0  0  1  0  0  0
   22.0566  -15.9279    0.0000 C   0  0  1  0  0  0
   24.3747  -17.3034    0.0000 C   0  0
   19.7450  -17.2716    0.0000 C   0  0  1  0  0  0
   20.9230  -19.2584    0.0000 C   0  0
   23.2094  -15.2464    0.0000 C   0  0  2  0  0  0
   20.9040  -15.2592    0.0000 C   0  0
   22.0694  -14.3675    0.0000 C   0  0
   24.3747  -15.9087    0.0000 C   0  0
   18.6051  -17.9274    0.0000 C   0  0  2  0  0  0
   19.7704  -15.7942    0.0000 C   0  0
   19.7642  -19.9334    0.0000 C   0  0
   23.2029  -13.8582    0.0000 C   0  0  1  0  0  0
   18.6114  -19.2712    0.0000 C   0  0
   17.4396  -17.2844    0.0000 C   0  0
   18.6369  -16.2908    0.0000 C   0  0
   24.4002  -13.1577    0.0000 C   0  0
   22.0756  -13.0304    0.0000 C   0  0
   17.4588  -19.9462    0.0000 C   0  0
   16.2933  -17.9466    0.0000 C   0  0
   25.6038  -13.8454    0.0000 C   0  0
   16.3060  -19.2776    0.0000 C   0  0  2  0  0  0
   26.8011  -13.1449    0.0000 C   0  0
   15.1024  -19.9717    0.0000 O   0  0
   28.0238  -13.8582    0.0000 C   0  0
   29.2209  -13.1640    0.0000 C   0  0
   28.0301  -15.4564    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C01802
LMST01010016
C01802
M_dsmsterol_r

> <Synonyms>
Desmosterol
 24-Dehydrocholesterol
 Cholesta-5,24-dien-3beta-ol
LMST01010016
Desmosterol
Desmosterol

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Desmosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1644

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   -0.1966   -0.0345    0.0000 C   0  0
   -0.1966    0.7241    0.0000 C   0  0
   -0.8552   -0.4172    0.0000 N   0  0
    0.5207   -0.2655    0.0000 N   0  0
   -0.8552    1.0966    0.0000 C   0  0
    0.5241    0.9552    0.0000 N   0  0
   -1.5069   -0.0345    0.0000 C   0  0
   -0.8586   -1.1690    0.0000 C   0  0
    0.9621    0.3414    0.0000 C   0  0
   -1.5069    0.7241    0.0000 N   0  0
   -0.8586    1.8483    0.0000 N   0  0
   -0.2103   -1.5448    0.0000 C   0  0
   -0.2103    2.2241    0.0000 C   0  0
   -0.2103   -2.2966    0.0000 C   0  0  1  0  0  0
    0.4414    1.8517    0.0000 C   0  0
    0.4379   -2.6724    0.0000 C   0  0
   -0.8621   -2.6690    0.0000 N   0  0
    1.0897    2.2276    0.0000 C   0  0
    0.4310   -3.4207    0.0000 O   0  0
    1.0862   -2.2966    0.0000 O   0  0
    1.7414    1.8552    0.0000 C   0  0
    1.0862    2.9793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  1
 15 18  2  0
 16 19  1  0
 16 20  2  0
 18 21  1  0
 18 22  1  0
  6  9  2  0
  7 10  2  0
M  END
> <Source_Id>
C01804

> <Synonyms>
Discadenine
 3-(3-Amino-3-carboxypropyl)-N6-(delta2-isopentenyl)-adenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Discadenine

> <Canonical_Smiles>
CC(=CCNc1ncn(CC[C@H](N)C(=O)O)c2ncnc12)C

> <MMDid>
1645

> <Molecular_Formula>
C14H20N6O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.164774

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   28.3041  -15.2510    0.0000 N   0  0
   27.0168  -14.8444    0.0000 C   0  0
   27.7928  -18.5652    0.0000 C   0  0  2  0  0  0
   29.0927  -14.1730    0.0000 C   0  0
   27.0168  -13.4892    0.0000 C   0  0
   25.8401  -15.5282    0.0000 N   0  0
   26.6902  -17.7643    0.0000 O   0  0
   27.3862  -19.8217    0.0000 C   0  0  1  0  0  0
   28.3041  -13.0765    0.0000 N   0  0
   25.8401  -12.8176    0.0000 C   0  0
   24.6821  -14.8444    0.0000 C   0  0
   25.6121  -18.5466    0.0000 C   0  0  1  0  0  0
   26.0434  -19.8217    0.0000 C   0  0  1  0  0  0
   28.1810  -20.8999    0.0000 O   0  0
   24.6821  -13.4892    0.0000 N   0  0
   25.8340  -11.5510    0.0000 O   0  0
   23.5177  -15.5096    0.0000 N   0  0
   24.3371  -18.1402    0.0000 C   0  0
   25.2734  -20.9122    0.0000 O   0  0
   23.1667  -18.7992    0.0000 O   0  0
   21.8299  -18.7992    0.0000 P   0  0
   20.4870  -18.7992    0.0000 O   0  0
   21.8606  -20.2843    0.0000 O   0  0
   21.8361  -17.4563    0.0000 O   0  0
   19.1502  -18.7992    0.0000 P   0  0
   17.8073  -18.7992    0.0000 O   0  0
   19.1895  -20.2699    0.0000 O   0  0
   19.1563  -17.4563    0.0000 O   0  0
   16.4706  -18.7992    0.0000 P   0  0
   15.1277  -18.7992    0.0000 O   0  0
   16.4706  -20.2760    0.0000 O   0  0
   16.4706  -17.4563    0.0000 S   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C01806

> <Synonyms>
GTP-gamma-S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GTP-gamma-S

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=S)(O)O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
1646

> <Molecular_Formula>
C10H16N5O13P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.967822

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   19.7400  -17.5700    0.0000 C   0  0
   21.0000  -16.8700    0.0000 C   0  0
   22.2600  -17.5700    0.0000 C   0  0
   23.4500  -16.8700    0.0000 N   0  0
   23.4500  -15.4700    0.0000 C   0  0
   24.6400  -17.5700    0.0000 C   0  0
   24.6400  -14.7700    0.0000 C   0  0
   25.8300  -16.8700    0.0000 C   0  0
   25.8300  -15.4700    0.0000 C   0  0
   27.0200  -14.7700    0.0000 C   0  0
   27.0200  -13.4400    0.0000 C   0  0
   28.2800  -15.4700    0.0000 C   0  0
   28.2800  -12.7400    0.0000 C   0  0
   29.4700  -14.7700    0.0000 C   0  0
   29.4700  -13.4400    0.0000 C   0  0
   30.6600  -12.7400    0.0000 Cl  0  0
   18.5500  -16.8700    0.0000 C   0  0
   17.3600  -17.5700    0.0000 C   0  0
   18.5500  -15.4000    0.0000 O   0  0
   17.3600  -18.9700    0.0000 C   0  0
   16.1000  -19.6700    0.0000 C   0  0
   14.8400  -18.9700    0.0000 C   0  0
   14.8400  -17.5700    0.0000 C   0  0
   16.1000  -16.8700    0.0000 C   0  0
   13.6500  -19.6700    0.0000 F   0  0
   27.0200  -16.1700    0.0000 O   0  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
  8  9  1  0
 14 15  2  0
  1 17  1  0
  1  2  1  0
 17 18  1  0
  2  3  1  0
 17 19  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 18  2  0
  7  9  1  0
 22 25  1  0
  9 26  1  0
M  END
> <Source_Id>
C01814
D00136
DB00502

> <Synonyms>
Haloperidol
Haloperidol (JP15/USP/INN)
 Haldol (TN)
Haloperidol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Haloperidol

> <Canonical_Smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <MMDid>
1647

> <Molecular_Formula>
C21H23ClFNO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.14013491

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   22.1200  -15.8419    0.0000 C   0  0
   20.9106  -16.5431    0.0000 C   0  0
   23.3294  -16.5431    0.0000 C   0  0
   19.6949  -15.8419    0.0000 C   0  0
   24.5451  -15.8419    0.0000 C   0  0
   18.4856  -16.5431    0.0000 C   0  0
   25.7544  -16.5431    0.0000 C   0  0
   17.2762  -15.8419    0.0000 C   0  0
   26.9638  -15.8419    0.0000 C   0  0
   16.0605  -16.5431    0.0000 C   0  0
   28.1795  -16.5431    0.0000 C   0  0
   14.8512  -15.8419    0.0000 C   0  0
   29.3888  -15.8419    0.0000 C   0  0
   13.6355  -16.5431    0.0000 C   0  0
   30.6045  -16.5431    0.0000 C   0  0
   12.4261  -15.8419    0.0000 C   0  0
   31.8139  -15.8419    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C01816
LMFA11000003

> <Synonyms>
Heptadecane
LMFA11000003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Heptadecane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC

> <MMDid>
1648

> <Molecular_Formula>
C17H36

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.2817

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   21.5889  -14.3879    0.0000 C   0  0
   22.6627  -13.7710    0.0000 C   0  0  1  0  0  0
   20.5152  -13.7710    0.0000 C   0  0
   23.7422  -14.3879    0.0000 C   0  0
   22.6627  -12.5259    0.0000 N   0  0
   19.4356  -14.3879    0.0000 S   0  0
   23.6950  -15.7545    0.0000 O   0  0
   24.8160  -13.7654    0.0000 O   0  0
   19.4413  -17.9463    0.0000 S   0  0
   20.5208  -18.5632    0.0000 C   0  0
   21.5947  -17.9463    0.0000 C   0  0
   22.6741  -18.5632    0.0000 C   0  0  1  0  0  0
   23.7480  -17.9463    0.0000 C   0  0
   22.6741  -19.8784    0.0000 N   0  0
   24.8218  -18.5690    0.0000 O   0  0
   23.7422  -16.8412    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C01817

> <Synonyms>
Homocystine
 4,4'-Dithiobis(2-aminobutyric acid)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homocystine

> <Canonical_Smiles>
N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
1649

> <Molecular_Formula>
C8H16N2O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.05515

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3552    0.2034    0.0000 N   0  0
    0.3552   -0.2034    0.0000 N   0  0
   -1.0724   -0.2069    0.0000 O   0  0
    1.0724    0.2069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C01818
CPD-1541

> <Synonyms>
Hyponitrite
 Hyponitrous acid
hyponitrous acid

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hyponitrite

> <Canonical_Smiles>
ON=NO

> <MMDid>
1650

> <Molecular_Formula>
H2N2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.011628

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   21.6308  -15.6764    0.0000 C   0  0
   21.6308  -16.9915    0.0000 C   0  0
   23.9083  -15.6764    0.0000 C   0  0
   20.4949  -15.0248    0.0000 C   0  0
   20.4949  -17.6551    0.0000 C   0  0
   22.7725  -17.6551    0.0000 N   0  0
   23.9083  -16.9915    0.0000 C   0  0
   24.8288  -14.7557    0.0000 N   0  0
   19.3652  -15.6764    0.0000 C   0  0
   19.3652  -16.9915    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C01819

> <Synonyms>
Indoleamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indoleamine

> <Canonical_Smiles>
Nc1c[nH]c2ccccc12

> <MMDid>
1651

> <Molecular_Formula>
C8H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.068748

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   22.6968  -14.7422    0.0000 C   0  0
   22.6968  -16.1415    0.0000 C   0  0
   23.9563  -13.9958    0.0000 O   0  0
   21.4841  -13.9958    0.0000 C   0  0
   23.9563  -16.8412    0.0000 C   0  0
   21.4841  -16.8412    0.0000 C   0  0
   25.1691  -14.6955    0.0000 C   0  0
   20.2713  -14.7422    0.0000 C   0  0
   25.1691  -16.1415    0.0000 C   0  0
   23.9563  -18.1706    0.0000 O   0  0
   20.2713  -16.1415    0.0000 C   0  0
   21.4841  -18.1939    0.0000 O   0  0
   26.3819  -13.9958    0.0000 C   0  0
   19.1051  -14.0425    0.0000 O   0  0
   26.3819  -12.6431    0.0000 C   0  0
   27.5946  -14.6955    0.0000 C   0  0
   27.5946  -11.9434    0.0000 C   0  0
   28.8075  -14.0425    0.0000 C   0  0
   28.8075  -12.6431    0.0000 C   0  0
   30.0202  -11.9434    0.0000 O   0  0
   29.9736  -14.7422    0.0000 O   0  0
   16.6329  -16.8412    0.0000 C   0  0  2  0  0  0
   16.6329  -18.2406    0.0000 C   0  0  2  0  0  0
   17.8457  -18.9403    0.0000 C   0  0  1  0  0  0
   19.0584  -18.2406    0.0000 C   0  0  2  0  0  0
   19.0584  -16.8412    0.0000 C   0  0  1  0  0  0
   17.8457  -16.1415    0.0000 O   0  0
   17.8457  -20.3397    0.0000 O   0  0
   15.4201  -16.1415    0.0000 C   0  0
   20.1313  -18.9403    0.0000 O   0  0
   15.4901  -18.9403    0.0000 O   0  0
   14.2073  -16.8412    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7  9  2  0
  8 11  1  0
 18 19  2  0
 18 21  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 26 11  1  1
 24 28  1  1
 22 29  1  1
 25 30  1  6
 23 31  1  6
 29 32  1  0
M  END
> <Source_Id>
C01821

> <Synonyms>
Isoorientin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoorientin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4

> <MMDid>
1652

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   33.1997  -15.0547    0.0000 O   0  0
   34.3389  -14.3495    0.0000 C   0  0  1  0  0  0
   35.6195  -15.0399    0.0000 O   0  0
   36.8285  -14.3345    0.0000 C   0  0  1  0  0  0
   36.8189  -12.9339    0.0000 C   0  0  2  0  0  0
   35.6000  -12.2384    0.0000 C   0  0  1  0  0  0
   34.3910  -12.9506    0.0000 C   0  0  1  0  0  0
   38.0473  -15.0231    0.0000 C   0  0
   38.0570  -16.4237    0.0000 N   0  0
   33.1701  -12.2587    0.0000 O   0  0
   33.2189  -16.4552    0.0000 C   0  0  2  0  0  0
   34.4422  -17.1430    0.0000 C   0  0  2  0  0  0
   34.4592  -18.5461    0.0000 C   0  0
   33.2566  -19.2553    0.0000 C   0  0  2  0  0  0
   31.9634  -18.5746    0.0000 C   0  0  1  0  0  0
   32.0129  -17.1777    0.0000 C   0  0  1  0  0  0
   35.6472  -16.4238    0.0000 N   0  0
   33.2740  -20.6561    0.0000 N   0  0
   30.7960  -16.4914    0.0000 O   0  0
   30.8363  -19.2884    0.0000 O   0  0
   29.6275  -19.9994    0.0000 C   0  0  2  0  0  0
   29.6364  -21.3994    0.0000 C   0  0  1  0  0  0
   28.4276  -22.1034    0.0000 C   0  0  2  0  0  0
   27.2098  -21.4147    0.0000 C   0  0  1  0  0  0
   27.2010  -20.0148    0.0000 C   0  0  2  0  0  0
   28.4099  -19.3036    0.0000 O   0  0
   30.8548  -22.0884    0.0000 O   0  0
   26.0003  -22.1191    0.0000 O   0  0
   25.9827  -19.3187    0.0000 C   0  0
   28.4364  -23.5041    0.0000 N   0  0
   24.7730  -20.0302    0.0000 O   0  0
   35.5904  -10.8376    0.0000 O   0  0
   38.0281  -12.2217    0.0000 O   0  0
 16 19  1  1
  8  9  1  0
 15 20  1  6
 11  1  1  6
 21 20  1  6
  7 10  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  6  7  1  0
 22 27  1  6
  7  2  1  0
 24 28  1  6
 11 12  1  0
 25 29  1  1
 12 13  1  0
 23 30  1  1
 13 14  1  0
 29 31  1  0
 14 15  1  0
  6 32  1  1
 15 16  1  0
  5 33  1  6
 16 11  1  0
  2  1  1  6
 12 17  1  1
  4  8  1  1
 14 18  1  1
M  END
> <Source_Id>
C01822
DB01172

> <Synonyms>
Kanamycin A
Kanamycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Kanamycin A

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1653

> <Molecular_Formula>
C18H36N4O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.238061

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   25.9567  -16.5106    0.0000 O   0  0
   27.2160  -15.8110    0.0000 C   0  0  1  0  0  0
   28.4053  -16.5106    0.0000 O   0  0
   29.5946  -15.8110    0.0000 C   0  0  1  0  0  0
   29.5946  -14.4118    0.0000 C   0  0  2  0  0  0
   28.4053  -13.7123    0.0000 C   0  0  1  0  0  0
   27.2160  -14.4118    0.0000 C   0  0  1  0  0  0
   30.8539  -16.5106    0.0000 C   0  0
   30.8539  -17.9098    0.0000 O   0  0
   25.9567  -13.7123    0.0000 N   0  0
   26.0267  -17.9098    0.0000 C   0  0  2  0  0  0
   27.2160  -18.6094    0.0000 C   0  0  2  0  0  0
   27.2160  -20.0086    0.0000 C   0  0
   26.0267  -20.7082    0.0000 C   0  0  2  0  0  0
   24.8374  -20.0086    0.0000 C   0  0  1  0  0  0
   24.8374  -18.6094    0.0000 C   0  0  1  0  0  0
   28.4053  -17.9098    0.0000 N   0  0
   26.0267  -22.1074    0.0000 N   0  0
   23.5781  -17.9798    0.0000 O   0  0
   23.6481  -20.7781    0.0000 O   0  0
   22.3888  -21.4777    0.0000 C   0  0  2  0  0  0
   22.3888  -22.8769    0.0000 C   0  0  1  0  0  0
   21.1995  -23.5765    0.0000 C   0  0  2  0  0  0
   20.0102  -22.8769    0.0000 C   0  0  1  0  0  0
   20.0102  -21.4777    0.0000 C   0  0  2  0  0  0
   21.1995  -20.7781    0.0000 O   0  0
   23.6481  -23.5765    0.0000 O   0  0
   18.7509  -23.5765    0.0000 O   0  0
   18.7509  -20.7781    0.0000 C   0  0
   21.1995  -24.9757    0.0000 N   0  0
   17.5616  -21.4777    0.0000 O   0  0
   28.3354  -12.3131    0.0000 O   0  0
   30.7839  -13.7123    0.0000 O   0  0
 16 19  1  1
  8  9  1  0
 15 20  1  6
 11  1  1  6
 21 20  1  6
  7 10  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  6  7  1  0
 22 27  1  6
  7  2  1  0
 24 28  1  6
 11 12  1  0
 25 29  1  1
 12 13  1  0
 23 30  1  1
 13 14  1  0
 29 31  1  0
 14 15  1  0
  6 32  1  1
 15 16  1  0
  5 33  1  6
 16 11  1  0
  2  1  1  6
 12 17  1  1
  4  8  1  1
 14 18  1  1
M  END
> <Source_Id>
C01823

> <Synonyms>
Kanamycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kanamycin C

> <Canonical_Smiles>
N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O

> <MMDid>
1654

> <Molecular_Formula>
C18H36N4O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.238061

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   21.5228  -15.7998    0.0000 C   0  0  1  0  0  0
   22.7399  -16.5018    0.0000 C   0  0
   21.5228  -14.4023    0.0000 C   0  0
   20.3121  -16.5018    0.0000 N   0  0
   22.7399  -17.9056    0.0000 C   0  0
   22.7399  -13.7069    0.0000 O   0  0
   20.3121  -13.7069    0.0000 O   0  0
   23.9506  -18.6011    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C01826
LMFA01100041

> <Synonyms>
L-Norvaline
 L-2-Aminovaleric acid
 L-2-Aminopentanoic acid
 (S)-2-Aminopentanoic acid
LMFA01100041

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Norvaline

> <Canonical_Smiles>
CCC[C@H](N)C(=O)O

> <MMDid>
1655

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   27.9498  -18.6535    0.0000 C   0  0
   26.7440  -17.9486    0.0000 O   0  0
   27.9498  -20.0515    0.0000 C   0  0
   29.1672  -17.9486    0.0000 C   0  0
   25.5324  -17.2496    0.0000 C   0  0
   29.1672  -20.7505    0.0000 C   0  0
   30.3788  -18.6535    0.0000 C   0  0
   24.3266  -17.9486    0.0000 C   0  0
   25.5324  -15.8517    0.0000 C   0  0
   30.3788  -20.0515    0.0000 C   0  0
   29.1672  -22.1483    0.0000 I   0  0
   31.5903  -17.9486    0.0000 I   0  0
   23.1093  -17.2496    0.0000 C   0  0
   24.3266  -19.3466    0.0000 I   0  0
   24.3266  -15.1468    0.0000 C   0  0
   26.7498  -15.1468    0.0000 I   0  0
   31.5903  -20.7446    0.0000 O   0  0
   23.1093  -15.8517    0.0000 C   0  0
   21.8919  -15.1527    0.0000 C   0  0
   20.6802  -15.8517    0.0000 C   0  0  1  0  0  0
   19.4628  -15.1527    0.0000 C   0  0
   20.6802  -17.2496    0.0000 N   0  0
   18.2513  -15.8517    0.0000 O   0  0
   19.4628  -13.7547    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 10 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 21 23  1  0
 21 24  2  0
  7 10  1  0
 15 18  1  0
M  END
> <Source_Id>
C01829
HMDB00248
DB00451

> <Synonyms>
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine
 L-Thyroxine
 3,5,3'5'-Tetraiodo-L-thyronine
 Levothyroxin
 T4
Thyroxine
Levothyroxine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
1656

> <Molecular_Formula>
C15H11I4NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.686681

$$$$

  SciTegic01210910582D

 61 63  0  0  1  0            999 V2000
   -0.3655    2.1345    0.0000 N   0  0
   -0.5897    1.1966    0.0000 C   0  0  1  0  0  0
   -1.3069    2.1345    0.0000 C   0  0
   -0.3621    2.6793    0.0000 C   0  0
   -0.7517    0.6897    0.0000 C   0  0  1  0  0  0
   -1.0345    1.5172    0.0000 O   0  0
   -1.3069    2.6793    0.0000 C   0  0
   -1.7828    1.8586    0.0000 N   0  0
   -0.8345    2.9517    0.0000 N   0  0
   -1.3035    0.6897    0.0000 C   0  0  1  0  0  0
   -0.4345    0.2517    0.0000 O   0  0
   -1.4724    1.2034    0.0000 C   0  0  1  0  0  0
   -1.7828    2.9483    0.0000 C   0  0
   -2.2483    2.1345    0.0000 C   0  0
   -1.5793    0.3034    0.0000 O   0  0
   -1.9793    1.3621    0.0000 C   0  0
   -2.2483    2.6793    0.0000 N   0  0
   -1.7828    3.4897    0.0000 N   0  0
   -2.1517    0.3069    0.0000 P   0  0
   -2.7172    1.0138    0.0000 O   0  0
   -2.1103    0.8172    0.0000 O   0  0
   -2.6793    0.2931    0.0000 O   0  0
   -2.1586   -0.2379    0.0000 O   0  0
   -3.5793    1.0035    0.0000 P   0  0
   -3.5793   -0.1379    0.0000 O   0  0
   -3.5724    1.5483    0.0000 O   0  0
   -4.1207    1.0138    0.0000 O   0  0
   -3.5759   -1.2379    0.0000 P   0  0
   -3.0138   -1.2276    0.0000 O   0  0
   -3.5862   -1.8759    0.0000 O   0  0
   -4.1172   -1.2276    0.0000 O   0  0
   -2.5483   -0.9586    0.0000 C   0  0
   -2.0793   -1.2276    0.0000 C   0  0
   -1.6138   -0.9586    0.0000 C   0  0
   -2.0724   -1.6828    0.0000 C   0  0
   -2.0724   -0.6241    0.0000 C   0  0
   -1.1448   -1.2276    0.0000 C   0  0
   -1.6138   -0.4172    0.0000 O   0  0
   -0.6793   -0.9586    0.0000 N   0  0
   -1.1448   -1.7690    0.0000 O   0  0
   -0.2103   -1.2276    0.0000 C   0  0
    0.2552   -0.9586    0.0000 C   0  0
    0.7241   -1.2276    0.0000 C   0  0
    1.1897   -0.9586    0.0000 N   0  0
    0.7241   -1.7690    0.0000 O   0  0
    1.6586   -1.2276    0.0000 C   0  0
    2.1241   -0.9586    0.0000 C   0  0
    2.5897   -1.2276    0.0000 S   0  0
    3.0138   -0.9621    0.0000 C   0  0
    3.4828   -1.2310    0.0000 C   0  0
    3.0172   -0.4207    0.0000 O   0  0
    3.9483   -0.9621    0.0000 C   0  0
    4.4172   -1.2310    0.0000 C   0  0
    4.8862   -0.9621    0.0000 C   0  0
    5.3517   -1.2310    0.0000 C   0  0
    5.8207   -0.9621    0.0000 C   0  0
    6.2862   -1.2310    0.0000 C   0  0
    6.7552   -0.9621    0.0000 C   0  0
    7.2207   -1.2310    0.0000 C   0  0
    7.6897   -0.9621    0.0000 C   0  0
    8.1552   -1.2310    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01832

> <Synonyms>
Lauroyl-CoA
 Lauroyl coenzyme A
 Dodecanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lauroyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1657

> <Molecular_Formula>
C33H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.28228

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   25.4072  -16.2777    0.0000 N   0  0
   25.3755  -17.6254    0.0000 C   0  0  1  0  0  0
   26.7549  -15.9599    0.0000 C   0  0
   25.4136  -14.7520    0.0000 C   0  0
   26.6531  -18.1465    0.0000 C   0  0
   24.2694  -18.3436    0.0000 C   0  0
   27.5112  -17.1295    0.0000 C   0  0
   24.3076  -13.9702    0.0000 C   0  0
   26.5069  -13.9702    0.0000 O   0  0
   23.0618  -17.6825    0.0000 O   0  0
   24.2948  -19.8374    0.0000 O   0  0
   22.7628  -14.8600    0.0000 N   0  0
   21.5679  -14.1608    0.0000 C   0  0
   20.3601  -14.8537    0.0000 C   0  0  2  0  0  0
   21.5679  -12.7816    0.0000 O   0  0
   19.1651  -14.1608    0.0000 C   0  0
   20.3601  -16.3732    0.0000 N   0  0
   17.9700  -14.8537    0.0000 C   0  0
   16.7178  -14.2816    0.0000 C   0  0
   17.9764  -16.2968    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
  5  7  1  0
M  END
> <Source_Id>
C01833

> <Synonyms>
Leu-Gly-Pro

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leu-Gly-Pro

> <Canonical_Smiles>
CC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O

> <MMDid>
1658

> <Molecular_Formula>
C13H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.168857

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   21.5045  -16.5231    0.0000 C   0  0  1  0  0  0
   21.5045  -15.2250    0.0000 C   0  0  2  0  0  0
   19.7796  -17.1482    0.0000 O   0  0
   22.6464  -17.1782    0.0000 C   0  0  1  0  0  0
   22.6464  -14.5639    0.0000 O   0  0
   20.3746  -14.5700    0.0000 C   0  0
   17.7844  -17.9655    0.0000 C   0  0  1  0  0  0
   23.7823  -16.5231    0.0000 C   0  0  2  0  0  0
   22.6464  -18.4883    0.0000 O   0  0
   23.7823  -15.2250    0.0000 C   0  0  1  0  0  0
   19.2449  -15.2250    0.0000 O   0  0
   16.6486  -17.3105    0.0000 O   0  0
   17.7844  -19.2696    0.0000 C   0  0  1  0  0  0
   24.9121  -17.1782    0.0000 O   0  0
   25.8136  -14.1192    0.0000 O   0  0
   15.5067  -17.9655    0.0000 C   0  0  1  0  0  0
   16.6486  -19.9248    0.0000 C   0  0  2  0  0  0
   18.9143  -19.9248    0.0000 O   0  0
   27.6585  -13.1215    0.0000 C   0  0  2  0  0  0
   15.5067  -19.2696    0.0000 C   0  0  2  0  0  0
   14.3770  -17.3164    0.0000 C   0  0
   16.6486  -21.2349    0.0000 O   0  0
   27.6585  -11.8174    0.0000 C   0  0  2  0  0  0
   28.8005  -13.7706    0.0000 C   0  0  1  0  0  0
   14.3829  -19.9248    0.0000 O   0  0
   13.2410  -17.9655    0.0000 O   0  0
   28.8005  -11.1563    0.0000 O   0  0
   26.5227  -11.1624    0.0000 C   0  0
   29.9303  -13.1215    0.0000 C   0  0  2  0  0  0
   28.8005  -15.0868    0.0000 O   0  0
   29.9303  -11.8174    0.0000 C   0  0
   25.2907  -11.8655    0.0000 O   0  0
   31.0662  -13.7706    0.0000 O   0  0
   31.0662  -11.1563    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 27 31  1  0
 28 32  1  0
 29 33  1  6
 31 34  1  0
  8 10  1  0
 17 20  1  0
 29 31  1  0
M  END
> <Source_Id>
C01835
HMDB01262

> <Synonyms>
Maltotriose
 Amylotriose
Maltotriose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Maltotriose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1659

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.7424  -16.5200    0.0000 N   0  3
   21.5330  -17.2147    0.0000 C   0  0
   22.7424  -14.7741    0.0000 O   0  0
   24.0347  -17.2912    0.0000 O   0  5
   20.3173  -16.5200    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
M  CHG  2   1   1   4  -1
M  END
> <Source_Id>
C01837

> <Synonyms>
Nitroethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitroethane

> <Canonical_Smiles>
CC[N+](=O)[O-]

> <MMDid>
1660

> <Molecular_Formula>
C2H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.032029

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    0.0000   -0.1966    0.0000 C   0  0
   -0.6483    0.1759    0.0000 C   0  0
    0.6483    0.1759    0.0000 C   0  0
   -1.3000   -0.1966    0.0000 C   0  0
    1.3000   -0.1966    0.0000 C   0  0
   -1.9483    0.1759    0.0000 C   0  0
    1.9483    0.1759    0.0000 C   0  0
   -2.5966   -0.1966    0.0000 C   0  0
    2.5966   -0.1966    0.0000 C   0  0
   -3.2483    0.1759    0.0000 C   0  0
    3.2483    0.1759    0.0000 C   0  0
   -3.8966   -0.1966    0.0000 C   0  0
    3.8966   -0.1966    0.0000 C   0  0
   -4.5483    0.1759    0.0000 C   0  0
    4.5483    0.1759    0.0000 C   0  0
   -5.1966   -0.1966    0.0000 C   0  0
    5.1966   -0.1966    0.0000 C   0  0
   -5.8448    0.1759    0.0000 C   0  0
    5.8448    0.1793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C01838
HMDB02384
LMFA06000098

> <Synonyms>
Octadecanal
Stearaldehyde
LMFA06000098

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Octadecanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC=O

> <MMDid>
1661

> <Molecular_Formula>
C18H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.276615

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   22.1200  -15.0908    0.0000 C   0  0
   20.9095  -15.7888    0.0000 C   0  0
   23.3370  -15.7888    0.0000 C   0  0
   22.1137  -13.7009    0.0000 C   0  0
   20.9095  -17.1979    0.0000 C   0  0
   19.7053  -15.0908    0.0000 C   0  0
   23.3370  -17.1979    0.0000 C   0  0
   24.5475  -15.0908    0.0000 O   0  0
   23.3177  -12.9963    0.0000 O   0  0
   20.9030  -13.0026    0.0000 O   0  0
   22.1200  -17.9090    0.0000 C   0  0
   22.1137  -19.3752    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
 11 12  1  0
  7 11  1  0
M  END
> <Source_Id>
C01839
LMPK13010001

> <Synonyms>
Orsellinate
 o-Orsellinic acid
 2,4-Dihydroxy-6-methylbenzoic acid
 2,4-Dihydroxy-6-methylbenzoate
 4,6-Dihydroxy-o-toluic acid
LMPK13010001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Orsellinate

> <Canonical_Smiles>
Cc1cc(O)cc(O)c1C(=O)O

> <MMDid>
1662

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.1759   -0.0966    0.0000 C   0  0
    0.8448   -0.5759    0.0000 C   0  0  2  0  0  0
    0.4345    0.6931    0.0000 C   0  0  1  0  0  0
   -0.6483   -0.0897    0.0000 C   0  0
   -0.4897   -0.5828    0.0000 C   0  0  1  0  0  0
    1.5138   -0.0931    0.0000 C   0  0
    0.5931   -1.3655    0.0000 C   0  0
   -0.2345    1.1793    0.0000 C   0  0
    1.2586    0.6931    0.0000 C   0  0
   -0.9069    0.6931    0.0000 C   0  0
   -0.2310   -1.3690    0.0000 C   0  0
   -1.2759   -0.3310    0.0000 C   0  0
    2.3000   -0.3483    0.0000 C   0  0
   -1.6241    1.1103    0.0000 C   0  0
   -1.7069    0.4828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 10 14  1  0
 10 15  1  0
  6  9  2  0
  7 11  1  0
  8 10  1  0
M  END
> <Source_Id>
C01841

> <Synonyms>
Pentalenene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pentalenene

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C

> <MMDid>
1663

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   22.7475  -15.1515    0.0000 C   0  0
   23.9574  -15.8530    0.0000 C   0  0
   21.5313  -15.8530    0.0000 C   0  0
   25.1736  -15.1515    0.0000 N   0  0
   23.9574  -17.3893    0.0000 O   0  0
   20.3214  -15.1515    0.0000 C   0  0
   19.1115  -15.8530    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C01842
LMFA08010002

> <Synonyms>
Pentanamide
 Valeramide
LMFA08010002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pentanamide

> <Canonical_Smiles>
CCCCC(=O)N

> <MMDid>
1664

> <Molecular_Formula>
C5H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.084064

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    0.5655    0.4517    0.0000 C   0  0  2  0  0  0
    0.2966    1.2276    0.0000 N   0  0
    0.0759   -0.2103    0.0000 C   0  0
    1.3828    0.4517    0.0000 C   0  0
   -1.0966    1.7862    0.0000 C   0  0
    0.9655    1.7138    0.0000 C   0  0
    1.2448   -1.1483    0.0000 N   0  0
   -0.8966   -0.2241    0.0000 O   0  0
    1.6276    1.2069    0.0000 C   0  0
   -1.8000    1.3724    0.0000 C   0  0  2  0  0  0
   -1.0966    2.6379    0.0000 O   0  0
    1.2759   -1.9724    0.0000 C   0  0  1  0  0  0
    2.0241   -0.8793    0.0000 C   0  0
   -2.5655    1.6931    0.0000 C   0  0
   -1.8690    0.5483    0.0000 N   0  0
    2.0655   -2.2069    0.0000 C   0  0
    0.6241   -2.4690    0.0000 C   0  0
    2.5138   -1.5517    0.0000 C   0  0
   -3.0828    1.0966    0.0000 C   0  0
   -2.6724    0.3690    0.0000 C   0  0
   -0.1379   -2.1448    0.0000 O   0  0
    0.6310   -3.2517    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
 10  5  1  1
  5 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
  6  9  1  0
 16 18  1  0
 19 20  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  7   1   2   3   4   6   8   9
M  SBL   1  2   4   6
M  SDI   1  4   -0.5379    1.0483   -0.5379    1.9793
M  SDI   1  4    0.5138   -0.3000    0.5138   -1.2000
M  END
> <Source_Id>
C01843

> <Synonyms>
Polyproline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyproline

> <Canonical_Smiles>
OC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3

> <MMDid>
1665

> <Molecular_Formula>
C15H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.168857

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   23.7290  -21.7347    0.0000 C   0  0  1  0  0  0
   24.9524  -21.0175    0.0000 C   0  0  2  0  0  0
   22.5059  -21.0368    0.0000 C   0  0  2  0  0  0
   23.7290  -23.1437    0.0000 C   0  0
   26.1818  -21.7219    0.0000 C   0  0  2  0  0  0
   24.9459  -19.6214    0.0000 C   0  0
   21.3019  -21.7347    0.0000 C   0  0
   22.5696  -19.6471    0.0000 O   0  0
   22.5059  -23.8545    0.0000 C   0  0
   24.9587  -23.8482    0.0000 C   0  0
   26.1883  -23.1501    0.0000 C   0  0
   27.3858  -21.0240    0.0000 C   0  0
   26.1177  -18.8849    0.0000 C   0  0
   21.3019  -23.1437    0.0000 C   0  0  1  0  0  0
   21.3019  -18.9490    0.0000 C   0  0
   26.1371  -17.5273    0.0000 C   0  0  2  0  0  0
   20.0916  -23.8354    0.0000 O   0  0
   19.9891  -19.5510    0.0000 C   0  0  2  0  0  0
   21.2956  -17.5529    0.0000 O   0  0
   27.3411  -16.8229    0.0000 C   0  0
   24.9267  -16.8357    0.0000 O   0  0
   18.7852  -18.8529    0.0000 C   0  0
   19.9891  -20.9406    0.0000 C   0  0
   27.4046  -15.4268    0.0000 C   0  0  2  0  0  0
   17.5812  -19.5510    0.0000 C   0  0
   26.1114  -14.7352    0.0000 C   0  0
   28.5386  -14.7287    0.0000 O   0  0
   26.1177  -13.3390    0.0000 C   0  0
   27.3346  -12.6539    0.0000 O   0  0
   24.9139  -12.6411    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 14 17  1  1
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  1  1
 18 22  1  0
 18 23  1  1
 20 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  2  0
  9 14  1  0
 10 11  2  0
M  END
> <Source_Id>
C01844
DB00175
DB05373

> <Synonyms>
Pravastatin
Pravastatin
pravastatin and fenofibrate

> <Source>
KEGG_Compound
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Pravastatin

> <Canonical_Smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12

> <MMDid>
1666

> <Molecular_Formula>
C23H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.246105

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1200  -16.5200    0.0000 C   0  0
   20.9083  -17.2226    0.0000 C   0  0
   22.1200  -15.1214    0.0000 C   0  0
   23.3317  -17.2926    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C01845
HMDB00863
D00137
DB02325
DB04402

> <Synonyms>
Propan-2-ol
 2-Propanol
 Isopropanol
Isopropyl alcohol
Isopropanol (JP15)
 Isopropyl alcohol (USP)
 Isopro (TN)
Isopropyl Alcohol
2-Propanol, Isopropanol

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Propan-2-ol

> <Canonical_Smiles>
CC(C)O

> <MMDid>
1667

> <Molecular_Formula>
C3H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.057515

$$$$

  SciTegic01210910582D

 54 57  0  0  0  0            999 V2000
    4.9949   -8.0000    0.0000 C   0  0
    4.9913   -8.8083    0.0000 C   0  0
    5.6915   -9.2155    0.0000 C   0  0
    6.3911   -8.8144    0.0000 C   0  0
    4.2995   -9.2125    0.0000 C   0  0
    4.3004  -10.0223    0.0000 C   0  0
    3.5907   -8.8174    0.0000 C   0  0
    2.8973   -7.6070    0.0000 C   0  0  1  0  0  0
    3.5928   -8.0151    0.0000 C   0  0
    4.2948   -7.6185    0.0000 C   0  0
    2.9039   -6.8024    0.0000 C   0  0  2  0  0  0
    3.6060   -6.4059    0.0000 C   0  0  1  0  0  0
    4.3157   -5.2084    0.0000 C   0  0  1  0  0  0
    3.6142   -5.6028    0.0000 C   0  0  1  0  0  0
    5.0049   -5.6170    0.0000 C   0  0  1  0  0  0
    4.9958   -6.4164    0.0000 O   0  0
    5.7036   -5.2251    0.0000 C   0  0  2  0  0  0
    6.3891   -5.6327    0.0000 C   0  0
    7.7622   -6.4462    0.0000 C   0  0
    7.7721   -5.6499    0.0000 C   0  0
    7.0856   -5.2432    0.0000 C   0  0
    7.0657   -6.8357    0.0000 C   0  0
    6.3850   -6.4273    0.0000 O   0  0
    5.6799   -7.6028    0.0000 C   0  0
    6.3605   -8.0112    0.0000 C   0  0
    7.0513   -7.6276    0.0000 N   0  0
    4.8716  -10.5970    0.0000 O   0  0
    5.6880  -10.0239    0.0000 O   0  0
    2.1973   -8.0084    0.0000 C   0  0  2  0  0  0
    2.1953   -8.8137    0.0000 C   0  0
    1.4951   -9.2103    0.0000 C   0  0
    1.4895  -10.0133    0.0000 O   0  0
    2.8801  -10.0230    0.0000 C   0  0  1  0  0  0
    2.8857   -9.2200    0.0000 O   0  0
    2.8750  -10.8292    0.0000 C   0  0
    6.3833  -10.4250    0.0000 C   0  0
    7.0833  -10.0208    0.0000 C   0  0
    7.7833  -10.4250    0.0000 O   0  0
    7.0833   -9.2125    0.0000 O   0  0
    8.4548   -6.8591    0.0000 C   0  0
    1.4967   -7.6018    0.0000 O   0  0
    0.7975   -8.0036    0.0000 C   0  0
    2.1958   -7.2000    0.0000 C   0  0
    4.3198   -4.4001    0.0000 C   0  0
    5.7127   -4.4169    0.0000 C   0  0
    2.9000   -6.0000    0.0000 C   0  0
    2.2095   -6.3925    0.0000 O   0  0
    2.9173   -5.1858    0.0000 O   0  0
    1.5042   -5.9875    0.0000 C   0  0
    0.8068   -6.3925    0.0000 C   0  0
    1.5032   -5.1792    0.0000 O   0  0
    5.6860   -6.7945    0.0000 O   0  0
    4.2877   -6.8102    0.0000 O   0  0
    3.5875   -7.1875    0.0000 C   0  0
 25 26  1  0
 26 22  1  0
 11  8  1  0
  6 27  2  0
 24  1  1  0
  3 28  1  0
  5  2  1  0
 30 29  1  0
  1 10  1  0
 15 13  1  0
 13 14  1  0
 14 12  1  0
  5  7  2  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 32 33  1  0
 33  6  1  0
  6  5  1  0
 33 35  1  6
 28 36  1  0
 15 16  1  6
 36 37  1  0
 18 17  1  0
 37 38  1  0
 17 15  1  0
 37 39  2  0
 34  7  1  0
 19 40  1  0
  7  9  1  0
 29 41  1  6
  8 29  1  0
 41 42  1  0
  1  2  2  0
  8 43  1  6
 14 48  1  6
 22 19  1  0
 13 44  1  6
 19 20  2  0
 17 45  1  1
 20 21  1  0
 12 46  1  1
 21 18  2  0
 11 47  1  1
  2  3  1  0
  3  4  2  0
 47 49  1  0
  4 25  1  0
 49 50  1  0
  9 10  2  0
 49 51  2  0
 12 11  1  0
 24 52  1  0
 22 23  2  0
 10 53  1  0
 24 25  2  0
  9 54  1  0
M  END
> <Source_Id>
C01848
LMPK05000003

> <Synonyms>
Rifamycin B
LMPK05000003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rifamycin B

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(OCC(=O)O)c4c3C2=O

> <MMDid>
1668

> <Molecular_Formula>
C39H49NO14

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.315309

$$$$

  SciTegic01210910582D

 54 58  0  0  0  0            999 V2000
    4.5124   -8.0656    0.0000 C   0  0
    4.7650   -7.2981    0.0000 O   0  0
    4.1082   -6.8197    0.0000 C   0  0
    3.4515   -7.2981    0.0000 O   0  0
    3.7040   -8.0656    0.0000 C   0  0
    3.4115   -5.6042    0.0000 C   0  0
    3.4080   -6.4125    0.0000 C   0  0
    4.8078   -6.4186    0.0000 C   0  0
    2.7162   -6.8167    0.0000 C   0  0
    2.7170   -7.6307    0.0000 C   0  0
    2.0074   -6.4215    0.0000 C   0  0
    1.3140   -5.2112    0.0000 C   0  0  1  0  0  0
    2.0094   -5.6193    0.0000 C   0  0
    2.7115   -5.2227    0.0000 C   0  0
    1.3206   -4.4066    0.0000 C   0  0  2  0  0  0
    2.0227   -4.0100    0.0000 C   0  0  1  0  0  0
    2.7324   -2.8125    0.0000 C   0  0  1  0  0  0
    2.0309   -3.2070    0.0000 C   0  0  1  0  0  0
    3.4215   -3.2212    0.0000 C   0  0  1  0  0  0
    3.4125   -4.0205    0.0000 O   0  0
    4.1203   -2.8293    0.0000 C   0  0  2  0  0  0
    4.8058   -3.2368    0.0000 C   0  0
    6.1788   -4.0504    0.0000 C   0  0
    6.1888   -3.2541    0.0000 C   0  0
    5.5023   -2.8473    0.0000 C   0  0
    5.4823   -4.4398    0.0000 C   0  0
    4.8017   -4.0314    0.0000 O   0  0
    4.0966   -5.2069    0.0000 C   0  0
    4.7772   -5.6154    0.0000 C   0  0
    5.4680   -5.2318    0.0000 N   0  0
    3.2883   -8.2012    0.0000 O   0  0
    0.6139   -5.6126    0.0000 C   0  0  2  0  0  0
    0.6119   -6.4178    0.0000 C   0  0
   -0.0882   -6.8145    0.0000 C   0  0
   -0.0938   -7.6216    0.0000 O   0  0
    1.2967   -7.6313    0.0000 C   0  0  1  0  0  0
    1.3023   -6.8242    0.0000 O   0  0
    1.2917   -8.4375    0.0000 C   0  0
    6.8715   -4.4633    0.0000 C   0  0
   -0.0866   -5.2060    0.0000 O   0  0
   -0.7858   -5.6077    0.0000 C   0  0
    0.6125   -4.8042    0.0000 C   0  0
    2.7365   -2.0042    0.0000 C   0  0
    4.1294   -2.0210    0.0000 C   0  0
    0.6262   -3.9967    0.0000 O   0  0
    1.3339   -2.7900    0.0000 O   0  0
   -0.0792   -3.5917    0.0000 C   0  0
   -0.7765   -3.9966    0.0000 C   0  0
   -0.0801   -2.7833    0.0000 O   0  0
    4.1026   -4.3986    0.0000 O   0  0
    4.9882   -8.7211    0.0000 O   0  0
    2.7042   -4.4125    0.0000 O   0  0
    1.3167   -3.6042    0.0000 C   0  0
    2.0042   -4.7917    0.0000 C   0  0
 24 25  1  0
 25 22  2  0
  5  1  1  0
 37 11  1  0
 11 13  1  0
 12 32  1  0
  9  7  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  6 14  1  0
 10 31  2  0
 33 32  1  0
  1  2  1  0
 13 14  2  0
 16 15  1  0
 15 12  1  0
  2  3  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 35 36  1  0
 36 10  1  0
  6  7  2  0
 36 38  1  6
  7  3  1  0
 23 39  1  0
 19 17  1  0
 32 40  1  6
 17 18  1  0
 40 41  1  0
 18 16  1  0
 12 42  1  6
 18 46  1  6
  3  8  1  0
 17 43  1  6
  8 29  2  0
 21 44  1  1
 28  6  1  0
 15 45  1  1
 19 20  1  6
 22 21  1  0
 45 47  1  0
 21 19  1  0
 47 48  1  0
  3  4  1  0
 47 49  2  0
  4  5  1  0
 28 50  2  0
  9 11  2  0
  1 51  2  0
 10  9  1  0
 14 52  1  0
 26 23  1  0
 16 53  1  1
 23 24  2  0
 13 54  1  0
M  END
> <Source_Id>
C01849
LMPK05000004

> <Synonyms>
Rifamycin O
LMPK05000004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rifamycin O

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC5(OCC(=O)O5)c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

> <MMDid>
1669

> <Molecular_Formula>
C39H47NO14

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.299659

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   -1.4448   -1.3621    0.0000 C   0  0
   -1.9000   -0.7690    0.0000 C   0  0
   -0.7069   -1.3724    0.0000 C   0  0
   -1.8483   -1.9966    0.0000 C   0  0
   -1.6103   -0.0759    0.0000 C   0  0  2  0  0  0
   -0.3448   -2.0483    0.0000 C   0  0
   -1.5000   -2.6862    0.0000 C   0  0
   -0.8586   -0.0793    0.0000 O   0  0
   -2.1379    0.4552    0.0000 C   0  0
   -0.7379   -2.6862    0.0000 C   0  0
    0.4966   -2.0345    0.0000 O   0  0
   -0.1103   -0.0862    0.0000 C   0  0
   -1.9379    1.1793    0.0000 O   0  0
   -2.8621    0.2621    0.0000 O   0  0
   -0.3862   -3.3448    0.0000 O   0  0
    0.2690    0.5621    0.0000 C   0  0
    0.2621   -0.7379    0.0000 O   0  0
    0.9724    0.5724    0.0000 C   0  0
    1.3931    1.2103    0.0000 C   0  0
    2.1448    1.2138    0.0000 C   0  0
    1.0069    1.8621    0.0000 C   0  0
    2.5207    1.8724    0.0000 C   0  0
    1.3862    2.5207    0.0000 C   0  0
    2.1448    2.5276    0.0000 C   0  0
    3.2690    1.8690    0.0000 O   0  0
    2.5207    3.1759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  1
  5  9  1  0
  6 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 12 16  1  0
 12 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
  7 10  1  0
 23 24  2  0
M  END
> <Source_Id>
C01850

> <Synonyms>
Rosmarinate
 Rosmarinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rosmarinate

> <Canonical_Smiles>
OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2

> <MMDid>
1670

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.9500  -18.0600    0.0000 C   0  0
   27.2300  -16.8700    0.0000 C   0  0
   28.0700  -17.7800    0.0000 C   0  0  2  0  0  0
   25.9000  -16.6600    0.0000 O   0  0
   28.4200  -16.5900    0.0000 C   0  0  1  0  0  0
   27.1600  -15.2600    0.0000 N   0  0
   29.9600  -17.7800    0.0000 C   0  0
   29.6800  -16.5900    0.0000 C   0  0
   27.1600  -13.9300    0.0000 C   0  0
   30.9400  -18.2700    0.0000 C   0  0  2  0  0  0
   31.9900  -19.1800    0.0000 O   0  0
   33.3900  -19.1800    0.0000 C   0  0
   34.0900  -20.3700    0.0000 O   0  0
   34.0900  -17.9900    0.0000 C   0  0  1  0  0  0
   35.4900  -17.9900    0.0000 C   0  0
   36.1900  -19.1800    0.0000 C   0  0
   37.5900  -19.1800    0.0000 C   0  0
   38.2900  -17.9900    0.0000 C   0  0
   37.5900  -16.8000    0.0000 C   0  0
   36.1900  -16.8000    0.0000 C   0  0
   33.3900  -16.7300    0.0000 C   0  0
   34.0900  -15.5400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  5  8  1  1
  6  9  1  0
  7 10  1  0
 10 11  1  6
  2  4  1  0
  5  6  1  0
  8 10  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 14 21  1  6
 21 22  1  0
M  END
> <Source_Id>
C01851

> <Synonyms>
Scopolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scopolamine

> <Canonical_Smiles>
CN1[C@@H]2C[C@H](C[C@H]1C3OC23)OC(=O)[C@H](CO)c4ccccc4

> <MMDid>
1671

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    0.1828    0.5172    0.0000 C   0  0  2  0  0  0
    0.1828    1.3276    0.0000 C   0  0  1  0  0  0
    0.8793    0.1069    0.0000 C   0  0  2  0  0  0
   -0.5138    0.1172    0.0000 C   0  0
    0.8793    1.7310    0.0000 C   0  0
   -0.5138    1.7310    0.0000 C   0  0
    1.4586   -0.8241    0.0000 O   0  0
    1.5828    0.5172    0.0000 O   0  0
   -1.2069    0.5241    0.0000 C   0  0
    1.5828    1.3276    0.0000 C   0  0
    0.8759    2.5310    0.0000 C   0  0
   -1.2069    1.3276    0.0000 C   0  0
    0.4310   -1.3207    0.0000 C   0  0  2  0  0  0
    1.5724    2.9345    0.0000 O   0  0
    0.1759    2.9310    0.0000 O   0  0
   -1.9000    1.7310    0.0000 O   0  0
   -0.2655   -0.9172    0.0000 O   0  0
    0.4310   -2.1207    0.0000 C   0  0  1  0  0  0
    2.2655    2.5310    0.0000 C   0  0
   -0.9621   -1.3207    0.0000 C   0  0  1  0  0  0
   -0.2655   -2.5276    0.0000 C   0  0  2  0  0  0
    1.1310   -2.5276    0.0000 O   0  0
   -0.9621   -2.1207    0.0000 C   0  0  2  0  0  0
   -1.6517   -0.9172    0.0000 C   0  0
   -0.2655   -3.3276    0.0000 O   0  0
   -1.6517   -2.5276    0.0000 O   0  0
   -2.2690   -1.4345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
 13  7  1  1
 11 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  6
 20 23  1  0
 20 24  1  1
 21 25  1  1
 23 26  1  6
 24 27  1  0
  8 10  1  0
 21 23  1  0
M  END
> <Source_Id>
C01852
LMPR0102070002

> <Synonyms>
Secologanin
 (-)-Secologanin
LMPR0102070002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Secologanin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O

> <MMDid>
1672

> <Molecular_Formula>
C17H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.13695

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   22.9374  -15.5247    0.0000 C   0  0
   21.6359  -15.1994    0.0000 C   0  0
   23.5645  -16.8686    0.0000 C   0  0
   23.7413  -14.7788    0.0000 C   0  0
   20.5813  -16.1671    0.0000 C   0  0
   22.9132  -18.0357    0.0000 C   0  0
   25.1137  -15.0306    0.0000 O   0  0
   23.1979  -13.4722    0.0000 O   0  0
   20.6066  -17.4085    0.0000 C   0  0
   19.4017  -15.5216    0.0000 O   0  0
   21.6664  -18.2909    0.0000 C   0  0
   23.5384  -19.4637    0.0000 O   0  0
   19.3948  -18.2364    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  9 13  2  0
  9 11  1  0
M  END
> <Source_Id>
C01853

> <Synonyms>
Stipitatate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stipitatate

> <Canonical_Smiles>
OC(=O)C1=CC(=CC(=O)C(=C1)O)O

> <MMDid>
1673

> <Molecular_Formula>
C8H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.021525

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   23.2189  -15.4234    0.0000 C   0  0  1  0  0  0
   23.2189  -16.7784    0.0000 C   0  0  1  0  0  0
   22.0287  -14.7356    0.0000 C   0  0  2  0  0  0
   24.4712  -14.5123    0.0000 N   0  0
   22.0287  -17.4701    0.0000 C   0  0  2  0  0  0
   24.4977  -17.4459    0.0000 O   0  0
   20.8423  -15.4234    0.0000 C   0  0  1  0  0  0
   22.0165  -13.5051    0.0000 O   0  0
   20.8423  -16.7784    0.0000 C   0  0  1  0  0  0
   22.0826  -19.0037    0.0000 N   0  0
   19.6665  -14.4694    0.0000 O   0  0
   19.7052  -17.3495    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C01854

> <Synonyms>
Streptamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptamine

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1674

> <Molecular_Formula>
C6H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.095358

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   21.6489  -14.6170    0.0000 C   0  0  2  0  0  0
   23.4717  -13.5737    0.0000 O   0  0
   20.4828  -13.9542    0.0000 O   0  0
   21.6489  -15.9489    0.0000 C   0  0  1  0  0  0
   25.3584  -14.6307    0.0000 C   0  0  2  0  0  0
   19.3228  -14.6170    0.0000 C   0  0  1  0  0  0
   20.4828  -16.6240    0.0000 C   0  0  2  0  0  0
   22.6628  -16.6240    0.0000 O   0  0
   25.3646  -15.9625    0.0000 C   0  0
   26.2974  -13.6733    0.0000 C   0  0
   19.3228  -15.9489    0.0000 C   0  0  2  0  0  0
   18.1813  -13.9542    0.0000 C   0  0
   20.4828  -17.9558    0.0000 O   0  0
   24.2107  -16.6314    0.0000 C   0  0
   26.5368  -16.6314    0.0000 C   0  0
   27.2302  -12.7220    0.0000 N   0  0
   18.3213  -16.6240    0.0000 O   0  0
   17.1625  -14.8135    0.0000 O   0  0
   24.2107  -17.9818    0.0000 C   0  0
   26.5368  -17.9818    0.0000 C   0  0
   25.3646  -18.6629    0.0000 C   0  0
   25.3584  -19.9948    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
  9 15  2  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  2  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
  7 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C01855

> <Synonyms>
Taxiphyllin
 (R)-4-Hydroxymandelonitrile beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxiphyllin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1675

> <Molecular_Formula>
C14H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.100504

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.1200  -16.5200    0.0000 C   0  0
   20.9083  -17.2226    0.0000 C   0  0
   22.1200  -15.1214    0.0000 O   0  0
   23.3317  -17.2226    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
M  END
> <Source_Id>
C01857

> <Synonyms>
Thioacetate
 Thioacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thioacetate

> <Canonical_Smiles>
CC(=O)S

> <MMDid>
1676

> <Molecular_Formula>
C2H4OS

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.998286

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   23.8474  -15.5832    0.0000 C   0  0  2  0  0  0
   21.6092  -15.5832    0.0000 C   0  0  1  0  0  0
   24.6684  -16.7185    0.0000 C   0  0
   24.6684  -14.4480    0.0000 C   0  0
   23.1290  -14.3646    0.0000 C   0  0
   20.9163  -14.3646    0.0000 C   0  0
   20.9100  -16.8084    0.0000 C   0  0
   22.3590  -16.8462    0.0000 C   0  0
   25.9896  -16.2760    0.0000 C   0  0
   24.2385  -18.1162    0.0000 C   0  0
   25.9961  -14.8970    0.0000 C   0  0
   19.4990  -14.3775    0.0000 C   0  0
   19.5118  -16.8147    0.0000 C   0  0
   18.7998  -15.5960    0.0000 C   0  0
   17.4716  -15.6088    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  2  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
 12 14  1  0
 14 15  1  0
  9 11  1  0
 13 14  2  0
M  END
> <Source_Id>
C01860
LMPR0103180001

> <Synonyms>
Trichodiene
LMPR0103180001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Trichodiene

> <Canonical_Smiles>
CC1=CC[C@](C)(CC1)[C@@]2(C)CCCC2=C

> <MMDid>
1677

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.8276    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    1.6483    0.0000    0.0000 O   0  0
    0.8276   -0.8276    0.0000 O   0  0
    0.8276    0.8241    0.0000 O   0  5
   -0.8241   -0.0034    0.0000 S   0  0
   -1.6552    0.0103    0.0000 O   0  0
   -0.8241   -0.8241    0.0000 O   0  0
   -0.8276    0.8276    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
M  CHG  2   5  -1   9  -1
M  END
> <Source_Id>
C01861
CPD-552

> <Synonyms>
Trithionate
 (O3S.S.SO3)2-
trithionate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Trithionate

> <Canonical_Smiles>
[O-]S(=O)(=O)SS(=O)(=O)[O-]

> <MMDid>
1678

> <Molecular_Formula>
O6S3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
191.884605

$$$$

  SciTegic01210910582D

 40 48  0  0  1  0            999 V2000
    0.6552    0.3621    0.0000 C   0  0
   -0.0069    0.7414    0.0000 C   0  0
    0.6552   -0.3897    0.0000 C   0  0
    1.3172    0.7379    0.0000 C   0  0
   -0.6655    0.3586    0.0000 C   0  0
   -0.0069    1.5000    0.0000 C   0  0
    0.0034   -0.7621    0.0000 C   0  0
    1.3035   -0.7655    0.0000 C   0  0  1  0  0  0
    1.9897    0.3586    0.0000 C   0  0  2  0  0  0
    1.3138    1.5069    0.0000 C   0  0
   -0.6655   -0.3897    0.0000 C   0  0
   -1.3138    0.7414    0.0000 C   0  0  1  0  0  0
    0.6517    1.8862    0.0000 C   0  0
   -0.6655    1.8759    0.0000 C   0  0
    0.0069   -1.4690    0.0000 C   0  0
    1.9862   -0.3862    0.0000 O   0  0
    1.3000   -1.5138    0.0000 C   0  0
    1.9483   -1.1379    0.0000 O   0  0
    2.6552    0.7448    0.0000 C   0  0  2  0  0  0
    1.9724    1.9000    0.0000 C   0  0  2  0  0  0
   -1.3172   -0.7655    0.0000 C   0  0
   -1.9655    0.3690    0.0000 O   0  0
   -1.3138    1.5000    0.0000 C   0  0
   -1.8483    1.2759    0.0000 O   0  0
    0.6483    2.6379    0.0000 O   0  0
   -0.6655    2.6276    0.0000 O   0  0
   -0.6793   -1.8897    0.0000 C   0  0
    0.6172   -1.9138    0.0000 C   0  0
    2.6448    1.5207    0.0000 O   0  0
    3.3103    0.3759    0.0000 C   0  0
    1.9655    2.6483    0.0000 C   0  0
   -1.9690   -0.3793    0.0000 C   0  0  2  0  0  0
   -1.3241   -1.5069    0.0000 C   0  0
   -0.6862   -2.6379    0.0000 O   0  0
    0.6069   -2.6621    0.0000 O   0  0
   -2.6172   -0.7448    0.0000 C   0  0  2  0  0  0
   -1.9793   -1.8759    0.0000 C   0  0  2  0  0  0
   -2.6034   -1.4966    0.0000 O   0  0
   -3.2621   -0.3621    0.0000 C   0  0
   -1.9862   -2.6241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  8 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  1
 12 23  1  0
 12 24  1  6
 13 25  1  0
 14 26  2  0
 15 27  2  0
 15 28  1  0
 19 29  1  0
 19 30  1  6
 20 31  1  1
 21 32  1  0
 21 33  2  0
 27 34  1  0
 28 35  2  0
 32 36  1  0
 33 37  1  0
 36 38  1  0
 36 39  1  6
 37 40  1  1
  7 11  1  0
  9 16  1  1
 10 13  1  0
 14 23  1  0
 17 28  1  0
 20 29  1  0
 32 22  1  1
 27 33  1  0
 37 38  1  0
M  END
> <Source_Id>
C01863

> <Synonyms>
Xanthoaphin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthoaphin

> <Canonical_Smiles>
C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c(O)c7C(=O)C[C@]8(O)O[C@H]1c2c9c8c7c(c56)c4c39

> <MMDid>
1679

> <Molecular_Formula>
C30H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.1526

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   29.1200  -17.5000    0.0000 C   0  0
   29.1200  -18.9000    0.0000 C   0  0
   30.3100  -19.5300    0.0000 C   0  0
   31.5000  -18.9000    0.0000 C   0  0
   31.5000  -17.5000    0.0000 C   0  0
   30.3100  -16.8700    0.0000 O   0  0
   32.6200  -19.5300    0.0000 C   0  0
   33.8100  -18.9000    0.0000 C   0  0
   33.8100  -17.5000    0.0000 C   0  0
   32.6200  -16.8700    0.0000 C   0  0
   36.1200  -18.9000    0.0000 C   0  0
   36.1200  -17.5000    0.0000 C   0  0
   35.0000  -16.8700    0.0000 O   0  0
   28.0000  -16.8700    0.0000 O   0  0
   32.6200  -15.5400    0.0000 O   0  0
   33.8100  -14.8400    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
  1 14  2  0
 10 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C01864
8-METHOXYFURANOCOUMARIN
D00139
DB00553

> <Synonyms>
Xanthotoxin
 Methoxsalen
 O-Methylxanthotoxol
 8-Methoxypsoralen
 8-Methoxyfuranocoumarin
8-methoxyfuranocoumarin
Methoxsalen (JP15/USP)
 Oxsoralen (TN)
Methoxsalen

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Xanthotoxin

> <Canonical_Smiles>
COc1c2OC(=O)C=Cc2cc3ccoc13

> <MMDid>
1680

> <Molecular_Formula>
C12H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.04226

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   20.0610  -17.7222    0.0000 C   0  0
   20.0553  -19.1263    0.0000 C   0  0
   21.2837  -17.0319    0.0000 C   0  0
   18.8560  -17.0262    0.0000 C   0  0
   21.2662  -19.8342    0.0000 C   0  0
   18.8560  -19.8283    0.0000 C   0  0
   22.4889  -17.7222    0.0000 N   0  0
   21.2720  -15.6339    0.0000 C   0  0
   17.6391  -17.7222    0.0000 C   0  0
   22.4772  -19.1263    0.0000 N   0  0
   21.2603  -21.2265    0.0000 O   0  0
   17.6391  -19.1263    0.0000 C   0  0
   22.4772  -14.9261    0.0000 C   0  0
   23.6881  -19.8342    0.0000 C   0  0
   23.6939  -15.6279    0.0000 O   0  0
   22.4829  -13.5278    0.0000 O   0  0
   24.9048  -19.1322    0.0000 C   0  0
   25.0570  -17.7399    0.0000 N   0  0
   26.1860  -19.7054    0.0000 S   0  0
   26.4200  -17.4474    0.0000 C   0  0
   27.1220  -18.6641    0.0000 C   0  0
   27.1279  -16.2305    0.0000 C   0  0
   28.5200  -18.6641    0.0000 C   0  0
   28.5260  -16.2365    0.0000 C   0  0
   29.2163  -17.4474    0.0000 C   0  0
   29.5145  -15.2420    0.0000 C   0  0
   30.5045  -14.2520    0.0000 F   0  0
   28.5450  -14.2752    0.0000 F   0  0
   30.5277  -16.2522    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  8 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 26  1  0
  7 10  1  0
  9 12  1  0
 20 21  2  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source_Id>
C01865
D02328

> <Synonyms>
Zopolrestat
Zopolrestat (USAN/INN)
 Alond (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Zopolrestat

> <Canonical_Smiles>
OC(=O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c4ccccc14

> <MMDid>
1681

> <Molecular_Formula>
C19H12F3N3O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.0551476

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   22.2722  -17.3334    0.0000 C   0  0  1  0  0  0
   23.4420  -15.3038    0.0000 C   0  0  2  0  0  0
   23.4420  -16.6490    0.0000 C   0  0
   21.1083  -16.6490    0.0000 C   0  0
   22.2488  -18.3569    0.0000 C   0  0
   22.2722  -14.6313    0.0000 C   0  0
   21.1083  -15.3038    0.0000 C   0  0
   21.0674  -18.9944    0.0000 C   0  0
   23.3895  -18.9887    0.0000 C   0  0
   22.2722  -13.2801    0.0000 C   0  0
   19.9327  -14.6136    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  2  3  1  1
  6  7  1  0
M  END
> <Source_Id>
C01868

> <Synonyms>
(+)-Sabinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Sabinone

> <Canonical_Smiles>
CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2

> <MMDid>
1682

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   20.9901  -15.1052    0.0000 C   0  0
   20.9837  -13.7082    0.0000 C   0  0
   19.7789  -15.7973    0.0000 C   0  0
   22.2078  -15.7973    0.0000 C   0  0
   22.1886  -13.0096    0.0000 C   0  0
   19.7726  -13.0159    0.0000 O   0  0
   19.7789  -17.2072    0.0000 C   0  0
   22.2078  -17.2072    0.0000 C   0  0
   23.3998  -13.7017    0.0000 N   0  0
   20.9901  -17.9250    0.0000 C   0  0
   24.6047  -12.5131    0.0000 C   0  0
   20.9837  -19.3857    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
  8 10  1  0
M  END
> <Source_Id>
C01869
C04548
HMDB04826
1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN
D07148

> <Synonyms>
(-)-Sympatol
1-(4-Hydroxyphenyl)-2-(methylamino)ethanol
p-Synephrine
1-(4-hydroxyphenyl)-2-(methylamino)ethanol
Oxedrine (BAN)

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
(-)-Sympatol

> <Canonical_Smiles>
CNCC(O)c1ccc(O)cc1

> <MMDid>
1683

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   25.4497  -17.0828    0.0000 C   0  0  1  0  0  0
   24.2529  -16.4024    0.0000 O   0  0
   26.7602  -16.3142    0.0000 O   0  0
   25.4497  -18.4499    0.0000 C   0  0  1  0  0  0
   23.0621  -17.0828    0.0000 C   0  0  1  0  0  0
   26.7538  -14.6700    0.0000 C   0  0  2  0  0  0
   24.2529  -19.1428    0.0000 C   0  0  2  0  0  0
   26.6341  -19.1428    0.0000 O   0  0
   23.0621  -18.4499    0.0000 C   0  0  2  0  0  0
   21.8905  -16.4024    0.0000 C   0  0
   25.5758  -13.9832    0.0000 C   0  0
   27.9446  -13.9832    0.0000 C   0  0
   24.2529  -20.5099    0.0000 O   0  0
   22.1312  -19.0980    0.0000 O   0  0
   19.5819  -16.3576    0.0000 O   0  0
   24.3726  -14.6826    0.0000 C   0  0
   25.5758  -12.5973    0.0000 C   0  0
   29.1288  -13.2967    0.0000 N   0  0
   18.3149  -17.1080    0.0000 C   0  0  1  0  0  0
   23.1882  -13.9832    0.0000 C   0  0
   24.3726  -11.9170    0.0000 C   0  0
   18.3149  -18.4751    0.0000 C   0  0  1  0  0  0
   17.1181  -16.4213    0.0000 O   0  0
   23.1882  -12.5973    0.0000 C   0  0
   17.1181  -19.1680    0.0000 C   0  0  2  0  0  0
   19.2656  -19.0980    0.0000 O   0  0
   15.9337  -17.1080    0.0000 C   0  0
   15.9337  -18.4751    0.0000 C   0  0  2  0  0  0
   17.1181  -20.5351    0.0000 O   0  0
   14.7431  -19.1554    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  6  3  1  6
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  3  0
 19 15  1  1
 16 20  2  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  1  6
 23 27  1  0
 25 28  1  0
 25 29  1  1
 28 30  1  1
  7  9  1  0
 21 24  2  0
 27 28  1  0
M  END
> <Source_Id>
C01870

> <Synonyms>
(R)-Vicianin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Vicianin

> <Canonical_Smiles>
O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
1684

> <Molecular_Formula>
C19H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.147849

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   20.9141  -15.4681    0.0000 C   0  0
   20.9141  -16.8719    0.0000 C   0  0
   22.1137  -14.7726    0.0000 S   0  0
   22.1137  -17.5802    0.0000 S   0  0
   23.3324  -15.4681    0.0000 C   0  0
   23.3324  -16.8719    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C01871

> <Synonyms>
1,4-Dithiane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Dithiane

> <Canonical_Smiles>
C1CSCCS1

> <MMDid>
1685

> <Molecular_Formula>
C4H8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.006742

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.5332  -15.4344    0.0000 C   0  0
   22.7540  -16.1309    0.0000 C   0  0
   20.3316  -16.1309    0.0000 C   0  0
   21.5332  -14.0410    0.0000 O   0  0
   22.7540  -17.5373    0.0000 C   0  0
   23.9557  -15.4279    0.0000 I   0  0
   20.3316  -17.5373    0.0000 C   0  0
   21.5332  -18.2466    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C01874
2-IODOPHENOL

> <Synonyms>
2-Iodophenol
2-iodophenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Iodophenol

> <Canonical_Smiles>
Oc1ccccc1I

> <MMDid>
1686

> <Molecular_Formula>
C6H5IO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.938508

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   23.3521  -15.1459    0.0000 C   0  0
   22.1341  -15.8419    0.0000 C   0  0
   24.5637  -15.8419    0.0000 C   0  0
   20.9224  -15.1459    0.0000 C   0  0
   25.7751  -15.1459    0.0000 C   0  0
   19.7044  -15.8419    0.0000 C   0  0
   26.9933  -15.8419    0.0000 C   0  0
   18.4928  -15.1459    0.0000 C   0  0
   26.9933  -17.5270    0.0000 C   0  0
   28.2048  -15.1459    0.0000 O   0  0
   17.2812  -15.8419    0.0000 C   0  0
   16.0632  -15.1459    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C01875
2-UNDECANONE
LMFA12000002

> <Synonyms>
2-Undecanone
 Methyl nonyl ketone
 2-Hendecanone
2-undecanone
LMFA12000002

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Undecanone

> <Canonical_Smiles>
CCCCCCCCCC(=O)C

> <MMDid>
1687

> <Molecular_Formula>
C11H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.167065

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   22.2671  -16.2036    0.0000 C   0  0
   23.4822  -16.9059    0.0000 C   0  0
   21.0585  -16.9124    0.0000 C   0  0
   22.2545  -14.7924    0.0000 C   0  0
   24.7035  -16.1910    0.0000 C   0  0
   23.4249  -18.3805    0.0000 C   0  0
   21.0585  -18.3045    0.0000 C   0  0
   19.8561  -16.2225    0.0000 C   0  0
   21.0521  -15.5329    0.0000 C   0  0
   23.4758  -14.0837    0.0000 C   0  0
   24.7097  -14.7797    0.0000 C   0  0
   26.0387  -16.6213    0.0000 C   0  0
   22.2798  -19.0006    0.0000 C   0  0
   19.8561  -19.0070    0.0000 C   0  0
   18.6601  -16.9124    0.0000 C   0  0
   26.0514  -14.3494    0.0000 C   0  0
   24.7035  -13.4002    0.0000 C   0  0
   26.8677  -15.5011    0.0000 C   0  0
   18.6601  -18.3045    0.0000 C   0  0
   17.4640  -18.9879    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C01876

> <Synonyms>
3-Oxosteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxosteroid

> <Canonical_Smiles>
CC12CCCC1C3CCC4CC(=O)CCC4(C)C3CC2

> <MMDid>
1688

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.5762  -16.3845    0.0000 C   0  0
   21.2669  -15.8215    0.0000 C   0  0
   22.5762  -17.7464    0.0000 N   0  0
   23.8007  -15.6643    0.0000 C   0  0
   20.3699  -16.8559    0.0000 C   0  0
   21.1470  -18.1064    0.0000 C   0  0
   25.0380  -16.3714    0.0000 O   0  0
   23.8007  -14.2742    0.0000 O   0  0
   19.2110  -16.8952    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5  6  1  0
M  END
> <Source_Id>
C01877
4-OXOPROLINE

> <Synonyms>
4-Oxoproline
 4-Oxo-L-proline
4-oxoproline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Oxoproline

> <Canonical_Smiles>
OC(=O)C1CC(=O)CN1

> <MMDid>
1689

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   22.6844  -15.8870    0.0000 C   0  0  1  0  0  0
   21.5645  -16.5363    0.0000 N   0  0
   22.6844  -14.5886    0.0000 C   0  0
   23.8100  -16.5363    0.0000 C   0  0
   20.4508  -15.8870    0.0000 C   0  0
   20.4508  -14.5886    0.0000 C   0  0
   23.8042  -18.1788    0.0000 O   0  0
   24.9298  -15.8811    0.0000 O   0  0
   19.3251  -16.5304    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5  6  1  0
M  END
> <Source_Id>
C01879
C02238
HMDB00267

> <Synonyms>
5-Oxoproline
 Pyroglutamic acid
 5-Pyrrolidone-2-carboxylic acid
 Pyroglutamate
 5-Oxo-L-proline
 L-Pyroglutamic acid
 L-5-Pyrrolidone-2-carboxylic acid
Pyroglutamic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Oxoproline

> <Canonical_Smiles>
OC(=O)[C@@H]1CCC(=O)N1

> <MMDid>
1690

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0069    0.7276    0.0000 C   0  0
   -0.7379    0.3793    0.0000 C   0  0
    0.7483    0.3621    0.0000 O   0  0
    0.0138    1.5517    0.0000 O   0  0
   -0.9310   -0.4241    0.0000 C   0  0
    0.9241   -0.4448    0.0000 C   0  0
   -0.4241   -1.0759    0.0000 C   0  0
    0.4034   -1.0793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C01880
CPD-101

> <Synonyms>
6-Hexanolide
 1-Oxa-2-oxocycloheptane
 epsilon-Caprolactone
 2-Oxepanone
 hexano-6-lactone
epsilon-caprolactone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Hexanolide

> <Canonical_Smiles>
O=C1CCCCCO1

> <MMDid>
1691

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   16.3482  -14.0621    0.0000 C   0  0
   17.0643  -14.4747    0.0000 C   0  0
   15.6353  -14.4816    0.0000 C   0  0
   16.3413  -13.2306    0.0000 C   0  0
   17.7841  -14.0552    0.0000 C   0  0
   17.0712  -15.3448    0.0000 C   0  0
   15.6353  -15.2992    0.0000 C   0  0
   14.9260  -14.0766    0.0000 C   0  0
   15.6319  -13.6674    0.0000 C   0  0
   17.0609  -12.8152    0.0000 C   0  0
   17.7875  -13.2237    0.0000 C   0  0
   18.5699  -14.3105    0.0000 C   0  0
   16.3516  -15.7112    0.0000 C   0  0
   17.7626  -15.7637    0.0000 O   0  0
   14.9260  -15.7189    0.0000 C   0  0
   14.2201  -14.4816    0.0000 C   0  0
   18.5768  -12.9725    0.0000 C   0  0
   17.7841  -12.4095    0.0000 C   0  0
   19.0592  -13.6501    0.0000 C   0  0
   14.2201  -15.2992    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 15 20  1  0
  7 13  1  0
 10 11  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C01881

> <Synonyms>
7-Oxosteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Oxosteroid

> <Canonical_Smiles>
CC12CCCC1C3C(CC2)C4(C)CCCCC4CC3=O

> <MMDid>
1692

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   22.2979  -16.3479    0.0000 C   0  0
   21.3458  -15.3251    0.0000 C   0  0
   23.6873  -16.1742    0.0000 C   0  0
   22.0276  -17.7115    0.0000 C   0  0
   21.7640  -13.9871    0.0000 O   0  0
   19.9885  -15.6402    0.0000 O   0  0
   24.2790  -17.4543    0.0000 S   0  0
   23.2435  -18.4062    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C01892
ASPARAGUSATE

> <Synonyms>
Asparagusate
asparagusate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Asparagusate

> <Canonical_Smiles>
OC(=O)C1CSSC1

> <MMDid>
1693

> <Molecular_Formula>
C4H6O2S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.980922

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   19.5738  -16.8848    0.0000 C   0  0  2  0  0  0
   18.1653  -16.8912    0.0000 C   0  0  2  0  0  0
   20.0113  -18.2227    0.0000 C   0  0  2  0  0  0
   19.9984  -15.5468    0.0000 N   0  0
   17.7342  -15.5597    0.0000 N   0  0
   17.7471  -18.2356    0.0000 C   0  0
   18.8792  -19.0395    0.0000 S   0  0
   21.4137  -18.2290    0.0000 C   0  0
   18.8534  -14.7363    0.0000 C   0  0
   22.6293  -18.9239    0.0000 C   0  0
   18.8406  -13.6141    0.0000 O   0  0
   23.8386  -18.2163    0.0000 C   0  0
   25.0543  -18.9110    0.0000 C   0  0
   26.2571  -18.2035    0.0000 C   0  0
   26.2442  -16.8076    0.0000 N   0  0
   27.4727  -18.8981    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C01893
HMDB01458

> <Synonyms>
Biotin amide
Biotin amide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Biotin amide

> <Canonical_Smiles>
NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12

> <MMDid>
1694

> <Molecular_Formula>
C10H17N3O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.104148

$$$$

  SciTegic01210910582D

 63 67  0  0  1  0            999 V2000
   -0.5414    2.4103    0.0000 N   0  0
   -0.8069    1.3103    0.0000 C   0  0  2  0  0  0
   -1.6483    2.4103    0.0000 C   0  0
   -0.5414    3.0483    0.0000 C   0  0
   -1.3276    1.6897    0.0000 O   0  0
   -0.9966    0.7172    0.0000 C   0  0  1  0  0  0
   -1.6483    3.0483    0.0000 C   0  0
   -2.2034    2.0862    0.0000 N   0  0
   -1.0966    3.3724    0.0000 N   0  0
   -1.8448    1.3207    0.0000 C   0  0  1  0  0  0
   -1.6414    0.7172    0.0000 C   0  0  1  0  0  0
   -0.6241    0.2034    0.0000 O   0  0
   -2.2034    3.3655    0.0000 C   0  0
   -2.7517    2.4103    0.0000 C   0  0
   -2.4379    1.5069    0.0000 C   0  0
   -1.9655    0.2621    0.0000 O   0  0
   -2.7517    3.0483    0.0000 N   0  0
   -2.2069    4.0000    0.0000 N   0  0
   -3.3000    1.0966    0.0000 O   0  0
   -2.6414    0.2655    0.0000 P   0  0
   -4.3103    1.0862    0.0000 P   0  0
   -2.5931    0.8690    0.0000 O   0  0
   -3.2586    0.2517    0.0000 O   0  0
   -2.6448   -0.3690    0.0000 O   0  0
   -4.3138   -0.2552    0.0000 O   0  0
   -4.3069    1.7241    0.0000 O   0  0
   -4.9483    1.0966    0.0000 O   0  0
   -4.3069   -1.5448    0.0000 P   0  0
   -3.6483   -1.5310    0.0000 O   0  0
   -4.3207   -2.2931    0.0000 O   0  0
   -4.9448   -1.5345    0.0000 O   0  0
   -3.1034   -1.2172    0.0000 C   0  0
   -2.5552   -1.5310    0.0000 C   0  0
   -2.0069   -1.2172    0.0000 C   0  0
   -2.5448   -2.0931    0.0000 C   0  0
   -2.5448   -0.9034    0.0000 C   0  0
   -1.4586   -1.5310    0.0000 C   0  0
   -2.0069   -0.5828    0.0000 O   0  0
   -0.9103   -1.2172    0.0000 N   0  0
   -1.4586   -2.1655    0.0000 O   0  0
   -0.3621   -1.5310    0.0000 C   0  0
    0.1862   -1.2172    0.0000 C   0  0
    0.7345   -1.5310    0.0000 C   0  0
    1.2793   -1.2138    0.0000 N   0  0
    0.7345   -2.1655    0.0000 O   0  0
    1.8276   -1.5310    0.0000 C   0  0
    2.3759   -1.2138    0.0000 C   0  0
    2.9241   -1.5310    0.0000 S   0  0
    3.4724   -1.2172    0.0000 C   0  0
    4.0207   -1.5345    0.0000 C   0  0
    3.4828   -0.6759    0.0000 O   0  0
    4.5690   -1.2207    0.0000 C   0  0
    5.1138   -1.5414    0.0000 C   0  0
    5.6655   -1.2276    0.0000 C   0  0
    6.2966   -1.2241    0.0000 C   0  0  2  0  0  0
    6.4965   -0.6207    0.0000 C   0  0  1  0  0  0
    6.8138   -1.5966    0.0000 S   0  0
    7.1345   -0.6241    0.0000 C   0  0  1  0  0  0
    6.3035   -0.0138    0.0000 N   0  0
    7.3207   -1.2276    0.0000 C   0  0
    7.3276   -0.0207    0.0000 N   0  0
    6.8241    0.3517    0.0000 C   0  0
    6.8276    0.9862    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  6
 55 56  1  0
 55 57  1  0
 56 58  1  0
 56 59  1  6
 57 60  1  0
 58 61  1  6
 59 62  1  0
 62 63  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 58 60  1  0
 61 62  1  0
M  END
> <Source_Id>
C01894

> <Synonyms>
Biotinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Biotinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@@H]45

> <MMDid>
1695

> <Molecular_Formula>
C31H50N9O18P3S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
9

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.192814

$$$$

  SciTegic01210910582D

 98103  0  0  1  0            999 V2000
   31.7425  -16.7740    0.0000 C   0  0  2  0  0  0
   32.9313  -16.0747    0.0000 C   0  0
   34.1199  -16.7740    0.0000 N   0  0
   31.7425  -18.1723    0.0000 C   0  0  2  0  0  0
   30.5538  -18.8716    0.0000 O   0  0
   32.9313  -18.8716    0.0000 C   0  0
   32.9313  -14.6762    0.0000 O   0  0
   35.3086  -16.0747    0.0000 C   0  0
   23.4918  -19.4310    0.0000 C   0  0  1  0  0  0
   24.6804  -18.7318    0.0000 C   0  0
   25.7990  -19.4310    0.0000 N   0  0
   24.6804  -17.3334    0.0000 O   0  0
   26.9877  -18.7318    0.0000 C   0  0  1  0  0  0
   26.9877  -16.7740    0.0000 C   0  0  2  0  0  0
   28.1766  -16.0747    0.0000 C   0  0  1  0  0  0
   25.7990  -16.0747    0.0000 O   0  0
   29.3652  -16.7740    0.0000 C   0  0
   30.5538  -16.0747    0.0000 N   0  0
   29.3652  -18.1723    0.0000 O   0  0
   28.1766  -14.6762    0.0000 C   0  0
   28.1766  -19.4310    0.0000 C   0  0
   18.6671  -15.2356    0.0000 N   0  0
   18.6671  -16.6341    0.0000 C   0  0
   19.8558  -17.3334    0.0000 C   0  0
   21.1145  -16.6341    0.0000 C   0  0
   21.1145  -15.2356    0.0000 N   0  0
   19.8558  -14.5364    0.0000 C   0  0
   19.8558  -13.1380    0.0000 C   0  0  1  0  0  0
   17.4784  -17.3334    0.0000 N   0  0
   22.3031  -17.3334    0.0000 C   0  0
   21.0445  -12.4386    0.0000 N   0  0
   22.2331  -13.1380    0.0000 C   0  0
   23.4218  -12.4386    0.0000 C   0  0  1  0  0  0
   24.6105  -13.1380    0.0000 C   0  0
   23.4218  -11.0403    0.0000 N   0  0
   25.7990  -12.4386    0.0000 N   0  0
   24.6105  -14.5364    0.0000 O   0  0
   23.4918  -16.6341    0.0000 O   0  0
   22.3031  -18.7318    0.0000 N   0  0
   19.8558  -18.7318    0.0000 C   0  0
   18.6671  -12.4386    0.0000 C   0  0
   17.4784  -13.1380    0.0000 C   0  0
   16.2897  -12.4386    0.0000 N   0  0
   17.4784  -14.5364    0.0000 O   0  0
   36.4972  -16.7740    0.0000 C   0  0
   36.4972  -18.1723    0.0000 C   0  0
   35.3786  -19.0114    0.0000 S   0  0
   35.7980  -20.3399    0.0000 C   0  0
   37.2664  -20.3399    0.0000 C   0  0
   37.6860  -19.0114    0.0000 N   0  0
   23.4918  -20.8294    0.0000 C   0  0  1  0  0  0
   22.3031  -21.5286    0.0000 O   0  0
   21.0445  -20.8994    0.0000 C   0  0  2  0  0  0
   19.8558  -20.2000    0.0000 O   0  0
   18.5973  -20.8994    0.0000 C   0  0  2  0  0  0
   18.5973  -22.2979    0.0000 C   0  0  2  0  0  0
   19.8558  -22.9970    0.0000 C   0  0  1  0  0  0
   21.0445  -22.2979    0.0000 C   0  0  2  0  0  0
   17.4085  -20.2000    0.0000 C   0  0
   16.2199  -20.8994    0.0000 O   0  0
   17.4085  -22.9970    0.0000 O   0  0
   19.8558  -24.3255    0.0000 O   0  0
   22.2331  -22.9970    0.0000 O   0  0
   22.2331  -24.3255    0.0000 C   0  0  1  0  0  0
   21.0445  -25.0248    0.0000 O   0  0
   21.0445  -26.4233    0.0000 C   0  0  1  0  0  0
   22.2331  -27.1223    0.0000 C   0  0  2  0  0  0
   23.4918  -26.4233    0.0000 C   0  0  1  0  0  0
   23.4918  -25.0248    0.0000 C   0  0  2  0  0  0
   19.8558  -27.1223    0.0000 C   0  0
   22.2331  -28.5207    0.0000 O   0  0
   24.8901  -27.1223    0.0000 O   0  0
   24.6804  -24.3255    0.0000 O   0  0
   24.6804  -21.5286    0.0000 C   0  0
   24.6804  -22.9270    0.0000 N   0  0
   25.9391  -23.3465    0.0000 C   0  0
   26.7781  -22.2278    0.0000 N   0  0
   25.9391  -21.1092    0.0000 C   0  0
   37.1411  -22.6821    0.0000 S   0  0
   37.9657  -21.5509    0.0000 C   0  0
   37.9629  -23.8136    0.0000 C   0  0
   39.2931  -23.3816    0.0000 C   0  0
   39.2933  -21.9833    0.0000 N   0  0
   40.5039  -24.0813    0.0000 C   0  0
   41.7152  -23.3821    0.0000 N   0  0
   40.5041  -25.5140    0.0000 O   0  0
   26.3166  -26.4331    0.0000 C   0  0
   27.4969  -27.1273    0.0000 N   0  0
   26.3285  -25.0254    0.0000 O   0  0
   18.6391  -26.4331    0.0000 O   0  0
   41.7155  -21.9842    0.0000 C   0  0
   42.9370  -21.2793    0.0000 C   0  0
   42.9370  -19.8791    0.0000 C   0  0
   41.7118  -19.1716    0.0000 C   0  0
   41.7118  -17.7713    0.0000 N   0  0
   40.5159  -17.0810    0.0000 C   0  0
   40.5159  -15.6808    0.0000 N   0  0
   39.3181  -17.7727    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  1
  4  6  1  0
  2  7  2  0
  3  8  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  6
 13 21  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 27 28  1  0
 23 29  1  0
 25 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 34 36  1  0
 34 37  2  0
 30 38  2  0
 30 39  1  0
 24 40  1  0
 41 42  1  0
 28 41  1  6
 42 43  1  0
 42 44  2  0
  9 39  1  6
  1 18  1  6
  8 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 46 50  2  0
  9 51  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 53 58  1  0
 55 59  1  6
 59 60  1  0
 56 61  1  6
 57 62  1  1
 58 63  1  1
 64 63  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 64 69  1  0
 66 70  1  1
 67 71  1  6
 68 72  1  1
 69 73  1  1
 51 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 74 78  2  0
 51 52  1  6
 79 80  1  0
 49 80  1  0
 79 81  1  0
 81 82  2  0
 82 83  1  0
 80 83  2  0
 82 84  1  0
 84 85  1  0
 84 86  2  0
 72 87  1  0
 87 88  1  0
 87 89  2  0
 70 90  1  0
 85 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 96 98  2  0
M  END
> <Source_Id>
C01895

> <Synonyms>
Bleomycin B2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bleomycin B2

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)
N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=N)N

> <MMDid>
1696

> <Molecular_Formula>
C55H84N20O21S2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
20

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.556137

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    7.1570  -13.2635    0.0000 C   0  0
    6.1982  -14.6017    0.0000 C   0  0
    7.4982  -14.0125    0.0000 C   0  0
    7.6596  -12.5638    0.0000 O   0  0
    7.0199  -14.6800    0.0000 C   0  0
    8.3192  -14.0903    0.0000 C   0  0
    7.3571  -15.4332    0.0000 C   0  0  2  0  0  0
    8.6565  -14.8392    0.0000 O   0  0
    8.1737  -15.4952    0.0000 C   0  0
    6.5020  -15.3381    0.0000 C   0  0
    7.7163  -16.2129    0.0000 O   0  0
    8.5376  -16.3080    0.0000 O   0  0
    5.9917  -16.0366    0.0000 C   0  0
    5.8569  -13.8485    0.0000 C   0  0
    6.3350  -13.1779    0.0000 N   0  0
    5.8463  -12.5149    0.0000 C   0  0
    5.0697  -13.6001    0.0000 C   0  0
    5.0642  -12.7782    0.0000 C   0  0
    4.3518  -12.3762    0.0000 C   0  0
    4.3629  -14.0159    0.0000 N   0  0
    3.6505  -13.6139    0.0000 C   0  0
    3.6409  -12.7945    0.0000 C   0  0
    2.9308  -12.3895    0.0000 C   0  0
    2.2260  -12.8039    0.0000 C   0  0
    2.2314  -13.6232    0.0000 C   0  0
    2.9416  -14.0282    0.0000 C   0  0
 10 13  1  0
  3  5  2  0
  8  9  1  0
 15  1  1  0
 14  2  2  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  7 11  1  1
  9 12  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <Source_Id>
C01897
DB04690

> <Synonyms>
Camptothecin
Camptothecin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Camptothecin

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O

> <MMDid>
1697

> <Molecular_Formula>
C20H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.111008

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    7.9491   -7.0094    0.0000 C   0  0  2  0  0  0
    7.2319   -7.4121    0.0000 C   0  0  2  0  0  0
    8.6208   -7.3680    0.0000 C   0  0  2  0  0  0
    7.2250   -6.5921    0.0000 C   0  0
    7.9560   -6.1893    0.0000 C   0  0
    7.2284   -8.2355    0.0000 C   0  0  1  0  0  0
    6.5223   -7.0059    0.0000 C   0  0
    9.3581   -7.0059    0.0000 C   0  0  1  0  0  0
    8.6518   -8.2389    0.0000 C   0  0
    8.6656   -5.7824    0.0000 C   0  0
    7.9422   -8.6492    0.0000 C   0  0
    6.5223   -8.6458    0.0000 C   0  0
    5.8126   -7.4121    0.0000 C   0  0
    9.3719   -6.1997    0.0000 C   0  0  2  0  0  0
   10.7738   -7.0335    0.0000 C   0  0
    9.3443   -7.7466    0.0000 C   0  0
    5.8126   -8.2355    0.0000 C   0  0  2  0  0  0
   10.0815   -5.7997    0.0000 C   0  0  2  0  0  0
    9.3650   -5.3797    0.0000 C   0  0
   10.7842   -6.2169    0.0000 C   0  0
    5.1030   -8.6458    0.0000 O   0  0
   10.0918   -4.9797    0.0000 C   0  0  1  0  0  0
   10.8083   -4.5805    0.0000 C   0  0
    9.3891   -4.5632    0.0000 C   0  0
   11.5145   -4.9970    0.0000 C   0  0
   12.2276   -4.5977    0.0000 C   0  0
   12.9337   -5.0142    0.0000 C   0  0
   13.6544   -4.6150    0.0000 C   0  0
   12.9234   -5.8342    0.0000 C   0  0
    6.1083   -9.3542    0.0000 C   0  0
    6.9292   -9.3542    0.0000 C   0  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  5 10  1  0
  6 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 17 21  1  1
 18 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  2  4  1  1
  9 11  1  0
 10 14  1  0
 13 17  1  0
 18 20  1  1
  1  2  1  0
  1  3  1  0
 12 30  1  0
  1  4  1  1
 12 31  1  0
M  END
> <Source_Id>
C01902

> <Synonyms>
Cycloartenol
 9beta,19-Cyclo-24-lanosten-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloartenol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
1698

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   17.0634  -14.5772    0.0000 C   0  0  1  0  0  0
   15.8800  -15.2623    0.0000 C   0  0  1  0  0  0
   17.0634  -13.2257    0.0000 C   0  0  3  0  0  0
   18.7449  -14.4961    0.0000 C   0  0
   17.7392  -15.8400    0.0000 O   0  0
   14.7091  -14.5772    0.0000 C   0  0  1  0  0  0
   15.8800  -16.6138    0.0000 O   0  0
   15.8800  -12.5468    0.0000 O   0  0
   18.2404  -12.5468    0.0000 O   0  0
   19.7537  -15.5660    0.0000 O   0  0
   14.7091  -13.2257    0.0000 C   0  0
   13.6206  -15.3323    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  4
  4 10  1  0
  6 11  1  0
  6 12  1  6
  8 11  1  0
M  END
> <Source_Id>
C01906

> <Synonyms>
D-Hamamelose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Hamamelose

> <Canonical_Smiles>
OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O

> <MMDid>
1699

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    4.4530   -4.5637    0.0000 C   0  0
    4.4634   -5.3361    0.0000 C   0  0
    3.7806   -4.1844    0.0000 C   0  0
    5.1185   -4.1602    0.0000 C   0  0
    5.1461   -5.7154    0.0000 C   0  0  2  0  0  0
    3.7978   -5.7223    0.0000 C   0  0
    3.1185   -4.5775    0.0000 C   0  0
    3.7737   -3.4326    0.0000 O   0  0
    5.8013   -4.5395    0.0000 C   0  0  2  0  0  0
    5.8185   -5.3223    0.0000 C   0  0
    5.1651   -6.7051    0.0000 O   0  0
    3.1254   -5.3430    0.0000 C   0  0
    3.8013   -6.4740    0.0000 O   0  0
    2.4565   -4.1982    0.0000 C   0  0
    6.1668   -3.8878    0.0000 C   0  0
    6.5461   -4.5361    0.0000 O   0  0
    4.4565   -7.5878    0.0000 C   0  0  1  0  0  0
    2.4634   -5.7223    0.0000 C   0  0
    1.8013   -4.5809    0.0000 C   0  0
    2.4530   -3.4464    0.0000 O   0  0
    6.9185   -3.8775    0.0000 C   0  0
    5.7841   -3.2430    0.0000 O   0  0
    4.4565   -8.3361    0.0000 C   0  0
    3.8047   -7.2120    0.0000 O   0  0
    1.8013   -5.3395    0.0000 C   0  0
    2.4599   -6.4706    0.0000 O   0  0
    1.1427   -4.2085    0.0000 C   0  0
    3.8047   -8.7120    0.0000 C   0  0  1  0  0  0
    3.1565   -7.5878    0.0000 C   0  0  2  0  0  0
    1.1427   -5.7223    0.0000 C   0  0
    0.4944   -4.5809    0.0000 C   0  0
    3.1565   -8.3361    0.0000 C   0  0  1  0  0  0
    3.8047   -9.4602    0.0000 N   0  0
    2.5082   -7.2120    0.0000 C   0  0
    0.4944   -5.3395    0.0000 C   0  0
    1.1392   -6.4740    0.0000 O   0  0
    2.5116   -8.7120    0.0000 O   0  0
    0.4909   -6.8464    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  1
  9 16  1  6
 17 11  1  1
 12 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 15 22  2  0
 17 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  2  0
 19 27  2  0
 23 28  1  0
 24 29  1  0
 25 30  2  0
 27 31  1  0
 28 32  1  0
 28 33  1  6
 29 34  1  6
 30 35  1  0
 30 36  1  0
 32 37  1  6
 36 38  1  0
  7 12  2  0
  9 10  1  0
 19 25  1  0
 29 32  1  0
 31 35  2  0
M  END
> <Source_Id>
C01907
LMPK13050002
DB00694

> <Synonyms>
Daunorubicin
 Daunomycin
LMPK13050002
Daunorubicin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Daunorubicin

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C

> <MMDid>
1700

> <Molecular_Formula>
C27H29NO10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.179149

$$$$

  SciTegic01210910582D

 51 53  0  0  1  0            999 V2000
   28.9103  -14.0865    0.0000 C   0  0  1  0  0  0
   28.9103  -12.7233    0.0000 C   0  0  1  0  0  0
   27.7262  -14.7624    0.0000 C   0  0  2  0  0  0
   30.8915  -14.8028    0.0000 O   0  0
   27.7262  -12.0417    0.0000 C   0  0
   29.9384  -11.7356    0.0000 O   0  0
   30.1926  -13.1564    0.0000 C   0  0
   27.7262  -16.1256    0.0000 C   0  0  2  0  0  0
   26.7555  -13.7407    0.0000 C   0  0
   32.4693  -14.0880    0.0000 C   0  0  1  0  0  0
   27.7262  -10.6727    0.0000 C   0  0  2  0  0  0
   28.4656  -17.4830    0.0000 O   0  0
   26.5536  -16.8073    0.0000 C   0  0  2  0  0  0
   33.6374  -14.7792    0.0000 C   0  0  1  0  0  0
   32.4813  -12.7253    0.0000 O   0  0
   26.5536   -9.9968    0.0000 C   0  0
   28.9103   -9.9968    0.0000 C   0  0
   29.9816  -17.9009    0.0000 C   0  0  1  0  0  0
   25.3695  -16.1256    0.0000 C   0  0
   26.5536  -18.1703    0.0000 C   0  0
   34.8229  -14.1176    0.0000 C   0  0  2  0  0  0
   33.6283  -16.1469    0.0000 O   0  0
   33.6717  -12.0610    0.0000 C   0  0  1  0  0  0
   25.3695  -10.6727    0.0000 C   0  0  1  0  0  0
   26.5536   -8.6336    0.0000 O   0  0
   29.9816  -19.2584    0.0000 C   0  0
   31.1658  -17.2194    0.0000 O   0  0
   25.3695  -14.7624    0.0000 O   0  0
   24.3124  -17.0729    0.0000 O   0  0
   34.8373  -12.7600    0.0000 C   0  0
   35.9958  -14.8060    0.0000 N   0  0
   33.6914  -10.7005    0.0000 C   0  0
   25.3695  -12.0417    0.0000 C   0  0  2  0  0  0
   24.1912   -9.9968    0.0000 C   0  0
   31.1658  -19.9458    0.0000 C   0  0  2  0  0  0
   32.3382  -17.9009    0.0000 C   0  0  2  0  0  0
   24.1912  -14.0865    0.0000 C   0  0  1  0  0  0
   24.1912  -12.7233    0.0000 C   0  0  2  0  0  0
   26.5536  -12.7233    0.0000 O   0  0
   32.3382  -19.2584    0.0000 C   0  0  2  0  0  0
   31.1658  -21.2686    0.0000 O   0  0
   32.6098  -20.9278    0.0000 C   0  0
   33.5224  -17.2252    0.0000 C   0  0
   23.0127  -14.7624    0.0000 C   0  0
   22.9435  -13.2892    0.0000 C   0  0
   22.9435  -12.0360    0.0000 O   0  0
   33.5224  -19.9458    0.0000 O   0  0
   32.2632  -22.2275    0.0000 C   0  0
   23.0477  -15.8829    0.0000 C   0  0
   37.2421  -14.0985    0.0000 C   0  0
   35.9864  -16.1677    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  6
 10  4  1  6
  5 11  1  0
  8 12  1  6
  8 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 18 12  1  6
 13 19  1  0
 13 20  1  1
 14 21  1  0
 14 22  1  1
 15 23  1  0
 16 24  1  0
 16 25  2  0
 18 26  1  0
 18 27  1  0
 19 28  1  0
 19 29  2  0
 21 30  1  0
 21 31  1  6
 23 32  1  6
 24 33  1  0
 24 34  1  1
 26 35  1  0
 27 36  1  0
 28 37  1  0
 33 38  1  0
 33 39  1  1
 35 40  1  0
 35 41  1  6
 35 42  1  0
 36 43  1  1
 37 44  1  6
 38 45  1  6
 38 46  1  1
 40 47  1  6
 41 48  1  0
 44 49  1  0
 23 30  1  0
 36 40  1  0
 37 38  1  0
 31 50  1  0
 31 51  1  0
M  END
> <Source_Id>
C01912
LMPK04000006
DB00199

> <Synonyms>
Erythromycin
 Erythromycin A
 Abomacetin
LMPK04000006
Erythromycin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Erythromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
1701

> <Molecular_Formula>
C37H67NO13

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.461244

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    7.1613   -7.1052    0.0000 Fe  0  2
    8.1423   -7.1111    0.0000 C   0  0
    6.7299   -6.3511    0.0000 C   0  0
    8.9051   -7.1124    0.0000 N   0  0
    6.3534   -5.6891    0.0000 N   0  0
    6.7233   -7.8566    0.0000 C   0  0
    6.3345   -8.5137    0.0000 N   0  0
    6.2916   -7.1009    0.0000 C   0  0
    5.5293   -7.0940    0.0000 N   0  0
    7.5961   -7.8558    0.0000 C   0  0
    7.9716   -8.5204    0.0000 N   0  0
    7.5980   -6.3507    0.0000 C   0  0
    7.9755   -5.6895    0.0000 N   0  0
  6  7  3  0
  1  3  1  0
  1  8  1  0
  2  4  3  0
  8  9  3  0
  3  5  3  0
  1 10  1  0
 10 11  3  0
  1  6  1  0
  1 12  1  0
  1  2  1  0
 12 13  3  0
M  CHG  1   1   2
M  END
> <Source_Id>
C01913

> <Synonyms>
Ferrocyanide
 Hexacyanoferrate(II)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferrocyanide

> <Canonical_Smiles>
N#C[Fe+2](C#N)(C#N)(C#N)(C#N)C#N

> <MMDid>
1702

> <Molecular_Formula>
C6FeN6

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
209.9591568

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   21.4159  -16.0078    0.0000 C   0  0  2  0  0  0
   22.5316  -15.3454    0.0000 C   0  0  1  0  0  0
   19.9661  -14.5638    0.0000 O   0  0
   21.4159  -17.2906    0.0000 C   0  0  2  0  0  0
   23.6534  -15.9659    0.0000 C   0  0  1  0  0  0
   22.5138  -14.1206    0.0000 O   0  0
   17.8358  -14.5340    0.0000 C   0  0  1  0  0  0
   22.5616  -17.9409    0.0000 C   0  0
   20.5102  -18.0870    0.0000 N   0  0
   25.0496  -14.5638    0.0000 O   0  0
   23.6356  -17.2548    0.0000 C   0  0  1  0  0  0
   16.6962  -13.8836    0.0000 O   0  0
   17.8358  -15.8287    0.0000 C   0  0  1  0  0  0
   27.0127  -14.5816    0.0000 C   0  0  1  0  0  0
   24.6650  -18.0570    0.0000 N   0  0
   15.5924  -14.5340    0.0000 C   0  0  1  0  0  0
   16.6962  -16.4791    0.0000 C   0  0  2  0  0  0
   18.9637  -16.4791    0.0000 N   0  0
   27.0127  -15.8764    0.0000 C   0  0  2  0  0  0
   28.1165  -13.9313    0.0000 O   0  0
   15.5924  -15.8287    0.0000 C   0  0  2  0  0  0
   14.4707  -13.8836    0.0000 C   0  0
   16.6962  -17.7739    0.0000 O   0  0
   28.1165  -16.5327    0.0000 C   0  0  1  0  0  0
   25.8790  -16.5327    0.0000 O   0  0
   29.2561  -14.5816    0.0000 C   0  0
   14.4587  -16.4791    0.0000 O   0  0
   13.3489  -14.5399    0.0000 O   0  0
   29.2561  -15.8764    0.0000 C   0  0  2  0  0  0
   28.1165  -17.8276    0.0000 N   0  0
   29.7752  -17.4099    0.0000 O   0  0
   29.2442  -18.5419    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  4  9  1  6
  5 10  1  1
  5 11  1  0
  7 12  1  0
  7 13  1  0
 14 10  1  6
 11 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 14 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  1
 19 24  1  0
 19 25  1  6
 20 26  1  0
 21 27  1  6
 22 28  1  0
 24 29  1  0
 24 30  1  1
 29 31  1  6
 30 32  1  0
  8 11  1  0
 17 21  1  0
 26 29  1  0
M  END
> <Source_Id>
C01917

> <Synonyms>
Gentamicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentamicin A

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O

> <MMDid>
1703

> <Molecular_Formula>
C18H36N4O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.243146

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   21.3520  -15.9452    0.0000 N   0  0
   20.8126  -18.1903    0.0000 C   0  0  2  0  0  0
   19.0799  -15.9452    0.0000 C   0  0
   21.3520  -14.6237    0.0000 C   0  0
   19.7408  -17.4149    0.0000 O   0  0
   20.4215  -19.4173    0.0000 C   0  0  1  0  0  0
   19.0799  -14.6237    0.0000 C   0  0
   17.9473  -16.5992    0.0000 N   0  0
   20.2194  -13.9631    0.0000 N   0  0
   18.6823  -18.1768    0.0000 C   0  0  1  0  0  0
   19.0934  -19.4173    0.0000 C   0  0  1  0  0  0
   21.1835  -20.4623    0.0000 O   0  0
   17.9473  -13.9834    0.0000 C   0  0
   16.8216  -15.9452    0.0000 C   0  0
   17.4687  -17.7992    0.0000 C   0  0
   18.4328  -20.3476    0.0000 O   0  0
   16.8216  -14.6237    0.0000 N   0  0
   17.9407  -12.6889    0.0000 N   0  0
   15.6956  -18.7053    0.0000 O   0  0
   17.0507  -20.3409    0.0000 P   0  0
   13.6259  -18.6554    0.0000 P   0  0
   17.0886  -19.1070    0.0000 O   0  0
   15.7832  -20.3610    0.0000 O   0  0
   17.1072  -21.6421    0.0000 O   0  0
   13.6259  -21.4061    0.0000 O   0  0
   13.6325  -17.3474    0.0000 O   0  0
   12.3179  -18.7053    0.0000 O   0  0
   13.6325  -24.0488    0.0000 P   0  0
   14.9810  -24.0918    0.0000 O   0  0
   13.6756  -25.5859    0.0000 O   0  0
   12.3247  -24.0918    0.0000 O   0  0
   16.1001  -23.3747    0.0000 C   0  0
   17.2261  -24.0218    0.0000 C   0  0
   18.3452  -23.3747    0.0000 C   0  0
   17.2462  -25.2287    0.0000 C   0  0
   17.2057  -22.6802    0.0000 C   0  0
   19.4710  -24.0218    0.0000 C   0  0
   18.3452  -22.0736    0.0000 O   0  0
   20.5969  -23.3747    0.0000 N   0  0
   19.4710  -25.3163    0.0000 O   0  0
   21.7160  -24.0218    0.0000 C   0  0
   22.8420  -23.3747    0.0000 C   0  0
   23.9678  -24.0218    0.0000 C   0  0
   25.0869  -23.3747    0.0000 N   0  0
   23.9678  -25.3163    0.0000 O   0  0
   26.2128  -24.0218    0.0000 C   0  0
   27.3388  -23.3747    0.0000 C   0  0
   28.4579  -24.0218    0.0000 S   0  0
   29.5905  -23.3747    0.0000 C   0  0
   30.7030  -24.0218    0.0000 C   0  0
   29.5905  -22.0736    0.0000 O   0  0
   31.8288  -23.3747    0.0000 C   0  0
   31.8288  -22.0736    0.0000 C   0  0
   32.9479  -24.0218    0.0000 C   0  0
   32.9479  -21.4264    0.0000 C   0  0
   34.0807  -22.0736    0.0000 C   0  0
   35.1998  -21.4264    0.0000 C   0  0
   36.3189  -22.0736    0.0000 C   0  0
   35.1998  -20.1319    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C01920

> <Synonyms>
Geranoyl-CoA
 cis-Geranyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranoyl-CoA

> <Canonical_Smiles>
CC(=CCC\C(=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)\C)C

> <MMDid>
1704

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   20.0362  -17.5669    0.0000 C   0  0  1  0  0  0
   21.1713  -16.8843    0.0000 C   0  0  1  0  0  0
   18.8626  -16.8971    0.0000 C   0  0  1  0  0  0
   20.0362  -18.8999    0.0000 C   0  0  1  0  0  0
   21.1650  -15.5640    0.0000 C   0  0  1  0  0  0
   23.5440  -16.8971    0.0000 C   0  0
   17.7208  -17.5669    0.0000 C   0  0  2  0  0  0
   18.8498  -15.5768    0.0000 C   0  0
   18.8753  -19.5760    0.0000 C   0  0
   21.2351  -19.5887    0.0000 O   0  0
   22.3259  -14.8815    0.0000 C   0  0
   20.0169  -14.8943    0.0000 C   0  0  2  0  0  0
   21.1141  -13.9060    0.0000 C   0  0
   23.4867  -15.5450    0.0000 C   0  0
   17.7272  -18.9127    0.0000 C   0  0  2  0  0  0
   16.5536  -16.9162    0.0000 C   0  0
   17.7016  -15.8766    0.0000 C   0  0
   22.3194  -13.4911    0.0000 C   0  0  1  0  0  0
   18.9790  -14.6054    0.0000 O   0  0
   16.5664  -19.5887    0.0000 C   0  0
   15.3992  -17.5859    0.0000 C   0  0
   23.5186  -12.7895    0.0000 C   0  0
   21.1140  -12.5223    0.0000 C   0  0
   15.4055  -18.9255    0.0000 C   0  0  1  0  0  0
   24.7177  -13.4784    0.0000 C   0  0
   14.2064  -19.6206    0.0000 O   0  0
   24.7240  -14.8689    0.0000 C   0  0
   26.4590  -14.8052    0.0000 N   0  0
   24.7112  -16.4566    0.0000 O   0  0
   27.6516  -14.1736    0.0000 C   0  0
   28.8443  -14.8689    0.0000 C   0  0
   28.8443  -16.5393    0.0000 O   0  0
   30.0497  -14.1799    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C01921

> <Synonyms>
Glycocholate
 Glycocholic acid
 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
1705

> <Molecular_Formula>
C26H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.309039

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   21.3870  -14.4445    0.0000 C   0  0
   20.1980  -13.7589    0.0000 C   0  0  1  0  0  0
   21.3870  -15.8098    0.0000 C   0  0
   20.1980  -12.3936    0.0000 C   0  0
   19.0152  -14.4445    0.0000 N   0  0
   22.5698  -16.4956    0.0000 C   0  0
   21.3870  -11.7142    0.0000 O   0  0
   19.0090  -11.7142    0.0000 O   0  0
   22.5698  -17.8671    0.0000 C   0  0
   24.0482  -18.4522    0.0000 N   0  0
   24.0482  -19.9809    0.0000 C   0  0
   22.8655  -20.6603    0.0000 N   0  0
   25.2374  -20.6603    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C01924
HMDB00670

> <Synonyms>
Homoarginine
Homo-L-arginine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Homoarginine

> <Canonical_Smiles>
N[C@@H](CCCCNC(=N)N)C(=O)O

> <MMDid>
1706

> <Molecular_Formula>
C7H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.127326

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   23.8881  -17.8164    0.0000 C   0  0
   23.8797  -19.2944    0.0000 C   0  0
   25.1692  -20.0449    0.0000 C   0  0
   26.4590  -17.8312    0.0000 C   0  0
   25.1778  -17.0806    0.0000 C   0  0
   21.5406  -19.1812    0.0000 C   0  0
   21.5406  -17.8223    0.0000 C   0  0
   22.7213  -19.8648    0.0000 N   0  0
   20.3523  -19.8507    0.0000 C   0  0
   20.3523  -17.1315    0.0000 C   0  0
   22.7306  -21.1879    0.0000 C   0  0
   19.1857  -19.1812    0.0000 C   0  0
   19.1857  -17.8223    0.0000 C   0  0
   21.9244  -21.6840    0.0000 C   0  0
   18.0201  -17.1528    0.0000 O   0  0
   20.7572  -20.9705    0.0000 C   0  0
   21.8766  -23.0405    0.0000 C   0  0
   16.8536  -17.8365    0.0000 C   0  0
   19.5599  -21.6132    0.0000 C   0  0
   20.6950  -23.6827    0.0000 C   0  0
   19.5349  -22.9668    0.0000 C   0  0
   18.3235  -23.5537    0.0000 Cl  0  0
   27.7485  -17.0956    0.0000 O   0  0
   26.4590  -19.3092    0.0000 O   0  0
   23.9794  -21.8797    0.0000 O   0  0
  2  3  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  7  1  1  0
  7 10  1  0
  8  2  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 12 13  1  0
 20 21  1  0
  4  5  1  0
  4 23  1  0
  5  1  1  0
  4 24  2  0
  1  2  2  0
 11 25  2  0
M  END
> <Source_Id>
C01926
D00141
DB00328

> <Synonyms>
Indomethacin
 Indometacin
Indometacin (JP15/INN)
 Indomethacin (USP)
 Aconip (TN)
 Indocin (TN)
Indomethacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Indomethacin

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
1707

> <Molecular_Formula>
C19H16ClNO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.07678671

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   22.7777  -16.5079    0.0000 C   0  0
   23.9082  -15.8056    0.0000 C   0  0
   21.5517  -15.8056    0.0000 C   0  0
   22.7205  -17.9254    0.0000 C   0  0
   25.1849  -16.4952    0.0000 C   0  0
   23.9717  -14.4265    0.0000 C   0  0
   20.3385  -16.5142    0.0000 C   0  0
   21.5454  -14.5537    0.0000 O   0  0
   21.5645  -18.6277    0.0000 O   0  0
   26.3916  -15.8056    0.0000 C   0  0
   25.1656  -13.7177    0.0000 C   0  0
   20.3385  -17.9191    0.0000 C   0  0
   19.1190  -15.8247    0.0000 C   0  0
   26.3725  -14.4072    0.0000 C   0  0
   19.1190  -18.6342    0.0000 C   0  0
   17.9123  -16.5142    0.0000 C   0  0
   17.9123  -17.9191    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
  9 12  1  0
 11 14  2  0
 16 17  1  0
M  END
> <Source_Id>
C01927

> <Synonyms>
Isoflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoflavanone

> <Canonical_Smiles>
O=C1C(COc2ccccc12)c3ccccc3

> <MMDid>
1708

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    8.5982   -6.5217    0.0000 C   0  0
    7.8988   -6.1182    0.0000 C   0  0
    8.5982   -7.2555    0.0000 C   0  0
    9.8767   -6.5217    0.0000 N   0  0
    7.1961   -6.5217    0.0000 C   0  0  1  0  0  0
    9.2319   -7.6203    0.0000 N   0  0
    9.8767   -7.2555    0.0000 C   0  0
    6.5003   -6.1182    0.0000 C   0  0
    5.7934   -6.5217    0.0000 O   0  0
    7.1944   -7.3426    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  2  0
  6  7  1  0
  5 10  1  6
M  END
> <Source_Id>
C01929

> <Synonyms>
L-Histidinal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Histidinal

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]cn1)C=O

> <MMDid>
1709

> <Molecular_Formula>
C6H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.074562

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   20.4873  -16.4744    0.0000 C   0  0  1  0  0  0
   21.6058  -15.7078    0.0000 C   0  0
   19.2053  -16.0219    0.0000 C   0  0
   20.5070  -17.9645    0.0000 N   0  0
   22.9002  -16.1728    0.0000 C   0  0
   18.0868  -16.8137    0.0000 N   0  0
   19.2053  -14.6773    0.0000 O   0  0
   23.7736  -15.1234    0.0000 C   0  0
   25.0304  -15.5758    0.0000 C   0  0
   26.2557  -14.4384    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C01930

> <Synonyms>
L-Lysinamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Lysinamide

> <Canonical_Smiles>
NCCCC[C@H](N)C(=O)N

> <MMDid>
1710

> <Molecular_Formula>
C6H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.121512

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   23.3515  -16.5041    0.0000 C   0  0  2  0  0  0
   24.5752  -15.8086    0.0000 C   0  0
   22.1344  -15.8086    0.0000 C   0  0
   23.3515  -18.0545    0.0000 N   0  0
   25.7858  -16.5104    0.0000 O   0  0
   24.5752  -14.4174    0.0000 O   0  0
   20.9236  -16.5041    0.0000 C   0  0
   19.6483  -15.9373    0.0000 C   0  0
   18.5149  -16.7553    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C01933
HMDB01645
LMFA01100042

> <Synonyms>
L-Norleucine
 L-Aminohexanoic acid
 L-Aminohexanoate
 L-2-Aminohexanoic acid
 L-2-Aminohexanoate
 (S)-2-Aminohexanoic acid
L-Norleucine
LMFA01100042

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Norleucine

> <Canonical_Smiles>
CCCC[C@H](N)C(=O)O

> <MMDid>
1711

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.1200  -15.8200    0.0000 C   0  0
   22.1200  -17.2169    0.0000 C   0  0
   22.1200  -14.4167    0.0000 C   0  0
   23.5169  -15.8200    0.0000 O   0  0
   22.1200  -18.6202    0.0000 C   0  0
   20.7167  -17.2169    0.0000 O   0  0
   22.1200  -13.0198    0.0000 C   0  0
   23.5169  -14.4167    0.0000 O   0  0
   22.1200  -20.2971    0.0000 C   0  0
   20.7167  -18.6202    0.0000 O   0  0
   23.3366  -12.3246    0.0000 O   0  0
   20.9034  -12.3246    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
C01934
D-FUCONATE
L-RHAMNONATE

> <Synonyms>
L-Rhamnonate
D-fuconate
L-rhamnonate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-Rhamnonate

> <Canonical_Smiles>
CC(O)C(O)C(O)C(O)C(=O)O

> <MMDid>
1712

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 67 72  0  0  1  0            999 V2000
   23.3834  -15.4930    0.0000 C   0  0  1  0  0  0
   23.3999  -14.1557    0.0000 C   0  0  2  0  0  0
   22.1122  -16.0874    0.0000 O   0  0
   24.6134  -16.2030    0.0000 C   0  0  1  0  0  0
   24.5969  -13.4540    0.0000 O   0  0
   22.1122  -13.4540    0.0000 C   0  0
   20.8491  -16.7891    0.0000 C   0  0  1  0  0  0
   25.7693  -15.4765    0.0000 C   0  0  2  0  0  0
   24.6465  -17.5238    0.0000 O   0  0
   25.7858  -14.1061    0.0000 C   0  0  1  0  0  0
   22.0873  -12.0671    0.0000 O   0  0
   19.7181  -16.1700    0.0000 O   0  0
   20.8491  -18.0771    0.0000 C   0  0  1  0  0  0
   26.9744  -16.2196    0.0000 O   0  0
   27.0651  -13.3714    0.0000 O   0  0
   18.6118  -16.7891    0.0000 C   0  0  1  0  0  0
   19.7181  -18.7208    0.0000 C   0  0  2  0  0  0
   22.0707  -18.7457    0.0000 O   0  0
   28.3448  -12.5790    0.0000 C   0  0  2  0  0  0
   18.6284  -18.1099    0.0000 C   0  0  2  0  0  0
   17.3737  -16.1453    0.0000 C   0  0
   19.7260  -20.0581    0.0000 O   0  0
   28.3366  -11.1837    0.0000 C   0  0  2  0  0  0
   29.5252  -13.2064    0.0000 C   0  0  1  0  0  0
   17.4891  -18.8695    0.0000 O   0  0
   17.3322  -14.8162    0.0000 O   0  0
   29.5336  -10.4574    0.0000 O   0  0
   27.1066  -10.4739    0.0000 C   0  0
   30.7223  -12.5048    0.0000 C   0  0  2  0  0  0
   29.5501  -14.7005    0.0000 O   0  0
   16.1518  -19.8518    0.0000 C   0  0  1  0  0  0
   30.7223  -11.1260    0.0000 C   0  0  1  0  0  0
   27.1066   -9.0540    0.0000 O   0  0
   31.9442  -13.2476    0.0000 O   0  0
   14.9136  -19.2162    0.0000 O   0  0
   16.1766  -21.2140    0.0000 C   0  0  1  0  0  0
   31.9937  -10.4904    0.0000 O   0  0
   13.7496  -19.9178    0.0000 C   0  0  1  0  0  0
   14.9713  -21.9487    0.0000 C   0  0  2  0  0  0
   17.4560  -21.9322    0.0000 O   0  0
   33.2649   -9.7638    0.0000 C   0  0  2  0  0  0
   13.7331  -21.2551    0.0000 C   0  0  2  0  0  0
   12.4535  -19.2162    0.0000 C   0  0
   15.0043  -23.4016    0.0000 O   0  0
   33.2238   -8.4184    0.0000 C   0  0  2  0  0  0
   34.4785  -10.3501    0.0000 C   0  0  1  0  0  0
   12.4700  -21.9817    0.0000 O   0  0
   12.4820  -17.7963    0.0000 O   0  0
   34.3298   -7.6422    0.0000 O   0  0
   31.9276   -7.7579    0.0000 C   0  0
   35.5313   -9.6070    0.0000 C   0  0  2  0  0  0
   34.4788  -11.7700    0.0000 O   0  0
   11.1904  -22.6173    0.0000 C   0  0  1  0  0  0
   35.5682   -8.3193    0.0000 C   0  0
   31.9027   -6.2058    0.0000 O   0  0
   36.8313  -10.3006    0.0000 O   0  0
    9.9768  -21.9734    0.0000 O   0  0
   11.2316  -23.9795    0.0000 C   0  0  1  0  0  0
   36.8313   -7.5515    0.0000 O   0  0
    8.7964  -22.6669    0.0000 C   0  0  1  0  0  0
    9.9852  -24.6978    0.0000 C   0  0  2  0  0  0
   12.5112  -24.6978    0.0000 O   0  0
    8.7964  -24.0126    0.0000 C   0  0  2  0  0  0
    7.4756  -21.9734    0.0000 C   0  0
   10.0345  -26.1753    0.0000 O   0  0
    7.4756  -24.7554    0.0000 O   0  0
    7.5125  -20.5618    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 31 25  1  6
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  6
 35 38  1  0
 36 39  1  0
 36 40  1  6
 41 37  1  6
 38 42  1  0
 38 43  1  1
 39 44  1  1
 41 45  1  0
 41 46  1  0
 42 47  1  6
 43 48  1  0
 45 49  1  0
 45 50  1  1
 46 51  1  0
 46 52  1  1
 53 47  1  6
 49 54  1  0
 50 55  1  0
 51 56  1  6
 53 57  1  0
 53 58  1  0
 54 59  1  0
 57 60  1  0
 58 61  1  0
 58 62  1  6
 60 63  1  0
 60 64  1  1
 61 65  1  1
 63 66  1  6
 64 67  1  0
  8 10  1  0
 17 20  1  0
 29 32  1  0
 39 42  1  0
 51 54  1  0
 61 63  1  0
M  END
> <Source_Id>
C01936
C01936

> <Synonyms>
Maltohexaose
Maltohexaose

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Maltohexaose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)
O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1713

> <Molecular_Formula>
C36H62O31

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.327515

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   23.0300  -14.3500    0.0000 C   0  0
   23.0300  -15.7500    0.0000 N   0  0
   24.2900  -16.4500    0.0000 C   0  0
   25.4800  -15.7500    0.0000 C   0  0
   25.4800  -14.3500    0.0000 C   0  0
   24.2900  -13.6500    0.0000 N   0  0
   26.7400  -16.4500    0.0000 N   0  0
   27.9300  -15.7500    0.0000 C   0  0
   27.9300  -14.3500    0.0000 C   0  0
   26.7400  -13.6500    0.0000 N   0  0
   21.8400  -13.6500    0.0000 N   0  0
   24.2900  -17.8500    0.0000 N   0  0
   29.1200  -16.4500    0.0000 C   0  0
   30.3100  -15.7500    0.0000 N   0  0
   31.5000  -16.4500    0.0000 C   0  0
   30.3100  -14.3500    0.0000 C   0  0
   31.5000  -17.8500    0.0000 C   0  0
   32.7600  -18.5500    0.0000 C   0  0
   33.9500  -17.8500    0.0000 C   0  0
   33.9500  -16.4500    0.0000 C   0  0
   32.7600  -15.7500    0.0000 C   0  0
   35.1400  -18.5500    0.0000 C   0  0
   36.4000  -17.8500    0.0000 N   0  0
   35.1400  -19.9500    0.0000 O   0  0
   37.5900  -18.5500    0.0000 C   0  0  1  0  0  0
   38.7800  -17.8500    0.0000 C   0  0
   39.9700  -18.5500    0.0000 C   0  0
   41.1600  -17.8500    0.0000 C   0  0
   42.3500  -18.5500    0.0000 O   0  0
   37.5900  -19.9500    0.0000 C   0  0
   38.7800  -20.6500    0.0000 O   0  0
   36.3300  -20.6500    0.0000 O   0  0
   41.1600  -16.4500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  1 11  1  0
  3 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  1
 30 31  1  0
 30 32  2  0
 28 33  2  0
M  END
> <Source_Id>
C01937
DB00563

> <Synonyms>
Methotrexate
Methotrexate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methotrexate

> <Canonical_Smiles>
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
1714

> <Molecular_Formula>
C20H22N8O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.171317

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   16.5137  -15.2611    0.0000 C   0  0
   16.5137  -13.8589    0.0000 C   0  0
   17.7439  -15.9623    0.0000 C   0  0
   15.3026  -15.9687    0.0000 C   0  0
   17.7311  -13.1450    0.0000 C   0  0
   15.3026  -13.1640    0.0000 C   0  0
   18.9676  -15.2676    0.0000 C   0  0
   17.7374  -17.3518    0.0000 O   0  0
   14.0979  -15.2611    0.0000 C   0  0
   15.2961  -17.3583    0.0000 O   0  0
   18.9548  -13.8524    0.0000 C   0  0
   17.7247  -12.0417    0.0000 O   0  0
   14.0979  -13.8589    0.0000 C   0  0
   15.2961  -12.0608    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 11  1  0
  9 13  2  0
M  END
> <Source_Id>
C01938

> <Synonyms>
Naphthazarin
 5,8-Dihydroxy-1,4-naphthoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthazarin

> <Canonical_Smiles>
Oc1ccc(O)c2C(=O)C=CC(=O)c12

> <MMDid>
1715

> <Molecular_Formula>
C10H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.02661

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   28.5003  -19.1200    0.0000 C   0  0  2  0  0  0
   28.5017  -20.5144    0.0000 C   0  0
   29.8218  -20.5056    0.0000 N   0  0
   29.8832  -19.1151    0.0000 C   0  0
   27.5206  -21.5081    0.0000 O   0  0
   27.7982  -17.9042    0.0000 N   0  0
   26.5925  -18.6156    0.0000 C   0  0
   25.3759  -17.9133    0.0000 C   0  0
   24.1595  -18.6156    0.0000 C   0  0
   26.5992  -20.0202    0.0000 O   0  0
   25.3759  -16.5090    0.0000 N   0  0
   31.0542  -21.2187    0.0000 C   0  0  2  0  0  0
   32.2673  -20.5184    0.0000 C   0  0
   33.4802  -21.2187    0.0000 C   0  0
   31.0536  -22.6191    0.0000 C   0  0
   29.8240  -23.3284    0.0000 O   0  0
   32.2500  -23.3107    0.0000 O   0  0
   34.6931  -20.5184    0.0000 C   0  0
   34.6931  -19.1178    0.0000 C   0  0
   33.4802  -18.4174    0.0000 C   0  0
   32.2673  -19.1178    0.0000 C   0  0
   35.8913  -18.4259    0.0000 O   0  0
   22.9465  -17.9153    0.0000 C   0  0
   21.7335  -18.6156    0.0000 C   0  0
   21.7335  -20.0162    0.0000 C   0  0
   22.9465  -20.7166    0.0000 C   0  0
   24.1595  -20.0162    0.0000 C   0  0
   20.5049  -20.7285    0.0000 O   0  0
   19.2919  -20.0282    0.0000 C   0  0
   18.0789  -20.7285    0.0000 C   0  0
   16.8660  -20.0282    0.0000 C   0  0  2  0  0  0
   15.6530  -20.7285    0.0000 C   0  0
   16.8660  -18.6276    0.0000 N   0  0
   14.4193  -20.0159    0.0000 O   0  0
   15.6529  -22.1288    0.0000 O   0  0
   26.6088  -15.7968    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  2  5  2  0
  1  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  8 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  6
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 21  2  0
 19 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 32 34  1  0
 32 35  2  0
 11 36  1  0
M  END
> <Source_Id>
C01941

> <Synonyms>
Nocardicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nocardicin A

> <Canonical_Smiles>
N[C@H](CCOc1ccc(cc1)\C(=N\O)\C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
1716

> <Molecular_Formula>
C23H24N4O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.154331

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
    0.0310    2.3345    0.0000 N   0  0
   -0.2207    1.2793    0.0000 C   0  0  2  0  0  0
   -1.0310    2.3345    0.0000 C   0  0
    0.0310    2.9448    0.0000 C   0  0
   -0.7241    1.6414    0.0000 O   0  0
   -0.4069    0.7103    0.0000 C   0  0  1  0  0  0
   -1.0310    2.9448    0.0000 C   0  0
   -1.5621    2.0241    0.0000 N   0  0
   -0.5000    3.2552    0.0000 N   0  0
   -1.2172    1.2862    0.0000 C   0  0  1  0  0  0
   -1.0241    0.7103    0.0000 C   0  0  1  0  0  0
   -0.0483    0.2172    0.0000 O   0  0
   -1.5621    3.2483    0.0000 C   0  0
   -2.0897    2.3345    0.0000 C   0  0
   -1.7862    1.4655    0.0000 C   0  0
   -1.3379    0.2724    0.0000 O   0  0
   -2.0897    2.9448    0.0000 N   0  0
   -1.5655    3.8552    0.0000 N   0  0
   -2.6172    1.0724    0.0000 O   0  0
   -1.9828    0.2793    0.0000 P   0  0
   -3.5828    1.0621    0.0000 P   0  0
   -1.9345    0.8552    0.0000 O   0  0
   -2.5759    0.2621    0.0000 O   0  0
   -1.9862   -0.3310    0.0000 O   0  0
   -3.5862   -0.2207    0.0000 O   0  0
   -3.5793    1.6759    0.0000 O   0  0
   -4.1931    1.0724    0.0000 O   0  0
   -3.5793   -1.4586    0.0000 P   0  0
   -2.9483   -1.4448    0.0000 O   0  0
   -3.5931   -2.1759    0.0000 O   0  0
   -4.1897   -1.4483    0.0000 O   0  0
   -2.4241   -1.1448    0.0000 C   0  0
   -1.9000   -1.4483    0.0000 C   0  0
   -1.3759   -1.1448    0.0000 C   0  0
   -1.8862   -1.9586    0.0000 C   0  0
   -1.9138   -0.8207    0.0000 C   0  0
   -0.8483   -1.4483    0.0000 C   0  0
   -1.3759   -0.5379    0.0000 O   0  0
   -0.3241   -1.1448    0.0000 N   0  0
   -0.8483   -2.0552    0.0000 O   0  0
    0.2000   -1.4483    0.0000 C   0  0
    0.7276   -1.1448    0.0000 C   0  0
    1.2517   -1.4483    0.0000 C   0  0
    1.7793   -1.1448    0.0000 N   0  0
    1.2517   -2.0552    0.0000 O   0  0
    2.3034   -1.4483    0.0000 C   0  0
    2.8276   -1.1448    0.0000 C   0  0
    3.3517   -1.4448    0.0000 S   0  0
    3.8759   -1.1414    0.0000 C   0  0
    4.4034   -1.4448    0.0000 C   0  0
    3.8759   -0.5345    0.0000 O   0  0
    4.9276   -1.1414    0.0000 C   0  0
    5.4552   -1.4448    0.0000 C   0  0
    5.9793   -1.1414    0.0000 C   0  0
    6.5035   -1.4448    0.0000 C   0  0
    7.0310   -1.1414    0.0000 C   0  0
    7.5552   -1.4448    0.0000 C   0  0
    8.0828   -1.1414    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C01942

> <Synonyms>
Nonanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nonanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1717

> <Molecular_Formula>
C30H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.23533

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   16.5513  -15.1649    0.0000 C   0  0  1  0  0  0
   15.2457  -15.8344    0.0000 C   0  0
   16.5047  -13.8825    0.0000 C   0  0  1  0  0  0
   18.9301  -15.2117    0.0000 C   0  0
   16.5279  -16.7564    0.0000 C   0  0
   14.1140  -15.2408    0.0000 C   0  0
   15.2282  -17.3038    0.0000 C   0  0
   17.7006  -13.2114    0.0000 C   0  0  2  0  0  0
   15.3216  -13.1820    0.0000 C   0  0
   16.4930  -12.4994    0.0000 C   0  0
   18.8777  -13.9045    0.0000 C   0  0
   12.9194  -15.9163    0.0000 C   0  0  2  0  0  0
   14.1257  -13.8649    0.0000 C   0  0
   14.1723  -17.9924    0.0000 C   0  0
   17.7181  -11.8354    0.0000 C   0  0  1  0  0  0
   12.9835  -17.2980    0.0000 C   0  0  1  0  0  0
   11.7306  -15.2349    0.0000 C   0  0
   12.9777  -14.5404    0.0000 C   0  0
   18.9186  -11.1587    0.0000 C   0  0
   16.5338  -11.1294    0.0000 C   0  0
   11.7306  -17.9866    0.0000 C   0  0  1  0  0  0
   10.5349  -15.9163    0.0000 C   0  0
   20.1084  -11.8648    0.0000 C   0  0
   10.5349  -17.2980    0.0000 C   0  0  2  0  0  0
   11.7366  -19.4383    0.0000 C   0  0
   21.3031  -11.1879    0.0000 C   0  0
    9.3461  -17.9866    0.0000 O   0  0
   22.4931  -11.8939    0.0000 C   0  0
   21.2506   -9.9462    0.0000 C   0  0
   23.6936  -11.2172    0.0000 C   0  0
   22.4756  -13.4099    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 21 25  1  6
 23 26  1  0
 24 27  1  1
 26 28  1  0
 26 29  2  0
 28 30  1  0
 28 31  1  0
  8 11  1  1
  9 13  1  0
 16 14  1  1
 22 24  1  0
  1  2  1  0
M  END
> <Source_Id>
C01943
LMST01030101

> <Synonyms>
Obtusifoliol
 4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol
 4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol
LMST01030101

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Obtusifoliol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3

> <MMDid>
1718

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
    0.1793    2.3966    0.0000 N   0  0
   -0.0828    1.3035    0.0000 C   0  0  1  0  0  0
   -0.9207    2.3966    0.0000 C   0  0
    0.1793    3.0345    0.0000 C   0  0
   -0.2724    0.7138    0.0000 C   0  0  1  0  0  0
   -0.6034    1.6793    0.0000 O   0  0
   -0.9207    3.0345    0.0000 C   0  0
   -1.4724    2.0759    0.0000 N   0  0
   -0.3724    3.3517    0.0000 N   0  0
   -0.9138    0.7138    0.0000 C   0  0  1  0  0  0
    0.0966    0.2034    0.0000 O   0  0
   -1.1138    1.3138    0.0000 C   0  0  1  0  0  0
   -1.4724    3.3483    0.0000 C   0  0
   -2.0172    2.3966    0.0000 C   0  0
   -1.2379    0.2621    0.0000 O   0  0
   -1.7035    1.4966    0.0000 C   0  0
   -2.0172    3.0345    0.0000 N   0  0
   -1.4759    3.9759    0.0000 N   0  0
   -1.9069    0.2655    0.0000 P   0  0
   -2.5655    1.0897    0.0000 O   0  0
   -1.8586    0.8655    0.0000 O   0  0
   -2.5241    0.2517    0.0000 O   0  0
   -1.9138   -0.3655    0.0000 O   0  0
   -3.5690    1.0793    0.0000 P   0  0
   -3.5690   -0.2517    0.0000 O   0  0
   -3.5655    1.7172    0.0000 O   0  0
   -4.2000    1.0897    0.0000 O   0  0
   -3.5655   -1.5345    0.0000 P   0  0
   -2.8793   -1.5345    0.0000 O   0  0
   -3.5621   -2.1690    0.0000 O   0  0
   -4.2931   -1.5379    0.0000 O   0  0
   -2.3690   -1.2103    0.0000 C   0  0
   -1.8241   -1.5241    0.0000 C   0  0
   -1.2793   -1.2069    0.0000 C   0  0
   -1.8069   -2.0552    0.0000 C   0  0
   -1.8345   -0.8724    0.0000 C   0  0
   -0.7345   -1.5241    0.0000 C   0  0
   -1.2793   -0.5793    0.0000 O   0  0
   -0.1897   -1.2069    0.0000 N   0  0
   -0.7310   -2.1517    0.0000 O   0  0
    0.3586   -1.5241    0.0000 C   0  0
    0.9034   -1.2069    0.0000 C   0  0
    1.4483   -1.5241    0.0000 C   0  0
    1.9931   -1.2069    0.0000 N   0  0
    1.4483   -2.1517    0.0000 O   0  0
    2.5379   -1.5241    0.0000 C   0  0
    3.0828   -1.2069    0.0000 C   0  0
    3.6241   -1.5207    0.0000 S   0  0
    4.1690   -1.2069    0.0000 C   0  0
    4.7138   -1.5207    0.0000 C   0  0
    4.1690   -0.5793    0.0000 O   0  0
    5.2586   -1.2069    0.0000 C   0  0
    5.8035   -1.5207    0.0000 C   0  0
    6.3483   -1.2069    0.0000 C   0  0
    6.8931   -1.5207    0.0000 C   0  0
    7.4379   -1.2069    0.0000 C   0  0
    7.9828   -1.5207    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C01944

> <Synonyms>
Octanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Octanoyl-CoA

> <Canonical_Smiles>
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1719

> <Molecular_Formula>
C29H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.21968

$$$$

  SciTegic01210910582D

 57 63  0  0  1  0            999 V2000
   -3.4724    0.1862    0.0000 C   0  0  1  0  0  0
   -3.0000   -0.0759    0.0000 O   0  0
   -3.9345    0.4552    0.0000 O   0  0
   -3.4724   -0.3517    0.0000 C   0  0  1  0  0  0
   -3.4724    0.7276    0.0000 C   0  0
   -2.5379    0.1966    0.0000 C   0  0  1  0  0  0
   -4.4000    0.1862    0.0000 C   0  0  1  0  0  0
   -3.9345   -0.6207    0.0000 C   0  0
   -3.0069   -0.6207    0.0000 O   0  0
   -3.0138    1.0000    0.0000 C   0  0
   -2.5414    0.7345    0.0000 C   0  0
   -2.0690   -0.0690    0.0000 C   0  0  1  0  0  0
   -4.4000   -0.3517    0.0000 C   0  0
   -4.8690    0.4552    0.0000 C   0  0
   -2.9966    1.5069    0.0000 C   0  0
   -1.6069    0.2069    0.0000 C   0  0
   -2.0655   -0.6000    0.0000 C   0  0
   -5.3345    0.1862    0.0000 C   0  0  1  0  0  0
   -1.1414   -0.0586    0.0000 C   0  0
   -5.7586    0.5172    0.0000 C   0  0
   -5.6035   -0.2759    0.0000 C   0  0
   -5.0655   -0.2759    0.0000 O   0  0
   -0.6759    0.2138    0.0000 C   0  0  2  0  0  0
   -5.7517    1.0138    0.0000 O   0  0
   -6.2483    0.3138    0.0000 O   0  0
   -0.2069   -0.0517    0.0000 O   0  0
   -0.5138    0.7655    0.0000 C   0  0
    0.2138    0.2069    0.0000 C   0  0  2  0  0  0
    0.0448    0.7655    0.0000 C   0  0
    0.6793    0.4759    0.0000 O   0  0
    0.2138   -0.3310    0.0000 C   0  0
    1.1448    0.2069    0.0000 C   0  0
    0.6793   -0.6000    0.0000 C   0  0
    1.1448   -0.3310    0.0000 C   0  0  1  0  0  0
    1.6138    0.4759    0.0000 C   0  0  1  0  0  0
    1.6138   -0.6000    0.0000 O   0  0
    2.0759    0.2069    0.0000 C   0  0
    1.6138    1.0138    0.0000 O   0  0
    2.0759   -0.3310    0.0000 C   0  0  1  0  0  0
    2.5414    0.4759    0.0000 C   0  0
    2.5414   -0.6000    0.0000 C   0  0  2  0  0  0
    3.1345   -0.3586    0.0000 C   0  0
    2.5414   -1.1345    0.0000 O   0  0
    3.7103   -0.6000    0.0000 C   0  0  1  0  0  0
    4.1724   -0.3310    0.0000 C   0  0
    3.7103   -1.1345    0.0000 C   0  0
    4.6379   -0.6000    0.0000 O   0  0
    4.1724    0.2069    0.0000 C   0  0  1  0  0  0
    5.1034   -0.3310    0.0000 C   0  0  2  0  0  0
    4.6379    0.4759    0.0000 C   0  0
    3.7103    0.4759    0.0000 C   0  0
    5.1034    0.2069    0.0000 C   0  0
    5.0966   -0.8586    0.0000 C   0  0
    5.5655   -0.0552    0.0000 O   0  0
    5.5621   -1.1276    0.0000 C   0  0
    6.0276   -0.3241    0.0000 C   0  0
    6.0276   -0.8621    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  6  2  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 12 16  1  0
 12 17  1  1
 14 18  1  0
 16 19  2  0
 18 20  1  0
 18 21  1  6
 18 22  1  1
 23 19  1  1
 20 24  1  0
 20 25  2  0
 23 26  1  0
 23 27  1  0
 28 26  1  6
 27 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 34 36  1  6
 35 37  1  0
 35 38  1  6
 39 36  1  1
 37 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  6
 42 44  1  0
 44 45  1  0
 44 46  1  1
 45 47  1  0
 45 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  0
 49 53  1  6
 49 54  1  1
 53 55  1  0
 54 56  1  0
 55 57  1  0
  8 13  1  0
 10 11  1  0
 28 29  1  0
 33 34  1  0
 37 39  1  0
 50 52  1  0
 56 57  1  0
M  END
> <Source_Id>
C01945

> <Synonyms>
Okadaic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Okadaic acid

> <Canonical_Smiles>
C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)C)OC2[C@H](O)C1=C)C6O[C@@]7(CCCCO7)CC[C@H]6C

> <MMDid>
1720

> <Molecular_Formula>
C44H68O13

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.465995

$$$$

  SciTegic01210910582D

 48 51  0  0  1  0            999 V2000
   23.5055  -12.4797    0.0000 C   0  0  2  0  0  0
   23.4937  -11.0541    0.0000 C   0  0
   24.7191  -11.7728    0.0000 O   0  0
   23.5055  -13.8816    0.0000 C   0  0
   22.2921  -11.7728    0.0000 C   0  0
   24.7249  -14.5709    0.0000 C   0  0  1  0  0  0
   21.0845  -12.4797    0.0000 C   0  0  1  0  0  0
   22.2921  -10.3826    0.0000 O   0  0
   24.7249  -15.9729    0.0000 C   0  0  1  0  0  0
   25.9267  -13.8757    0.0000 C   0  0
   21.0845  -13.8816    0.0000 C   0  0  2  0  0  0
   19.8709  -11.7728    0.0000 C   0  0
   23.5055  -16.6738    0.0000 C   0  0  2  0  0  0
   25.9207  -16.6738    0.0000 O   0  0
   19.8709  -14.5709    0.0000 C   0  0  2  0  0  0
   22.2921  -14.5709    0.0000 O   0  0
   23.5055  -18.0700    0.0000 C   0  0  2  0  0  0
   22.6421  -15.6229    0.0000 C   0  0
   27.3287  -16.6444    0.0000 C   0  0  1  0  0  0
   19.8709  -15.9729    0.0000 C   0  0  2  0  0  0
   18.6634  -13.8757    0.0000 C   0  0
   24.7249  -18.7651    0.0000 O   0  0
   22.2921  -18.7651    0.0000 C   0  0  2  0  0  0
   28.0060  -15.4250    0.0000 C   0  0  1  0  0  0
   28.0474  -17.8402    0.0000 O   0  0
   21.0845  -16.6738    0.0000 O   0  0
   18.6575  -16.6798    0.0000 C   0  0
   25.9325  -19.4602    0.0000 C   0  0  1  0  0  0
   21.0845  -18.0700    0.0000 C   0  0
   22.2921  -20.1611    0.0000 C   0  0
   29.4022  -15.4014    0.0000 C   0  0  2  0  0  0
   27.2755  -14.2174    0.0000 O   0  0
   29.4374  -17.8166    0.0000 C   0  0  1  0  0  0
   25.9325  -20.8680    0.0000 C   0  0
   27.1401  -18.7651    0.0000 O   0  0
   19.8709  -18.7651    0.0000 O   0  0
   30.1149  -16.5973    0.0000 C   0  0
   30.0796  -14.1820    0.0000 N   0  0
   30.8394  -18.2584    0.0000 C   0  0
   27.1401  -21.5573    0.0000 C   0  0  1  0  0  0
   28.3477  -19.4602    0.0000 C   0  0  2  0  0  0
   29.3491  -12.9862    0.0000 C   0  0
   31.4698  -14.2285    0.0000 C   0  0
   28.3477  -20.8680    0.0000 C   0  0  2  0  0  0
   27.1461  -22.9534    0.0000 O   0  0
   29.5553  -18.7651    0.0000 C   0  0
   29.5553  -21.5573    0.0000 O   0  0
   25.9385  -23.6543    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  6
  7 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  1  6
 19 14  1  1
 15 20  1  0
 15 21  1  6
 17 22  1  6
 17 23  1  0
 19 24  1  0
 19 25  1  0
 20 26  1  0
 20 27  1  6
 28 22  1  6
 23 29  1  0
 23 30  1  1
 24 31  1  0
 24 32  1  6
 25 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  2  0
 31 37  1  0
 31 38  1  1
 33 39  1  1
 34 40  1  0
 35 41  1  0
 38 42  1  0
 38 43  1  0
 40 44  1  0
 40 45  1  1
 41 46  1  1
 44 47  1  6
 45 48  1  0
  2  3  1  0
 26 29  1  0
 33 37  1  0
 41 44  1  0
M  END
> <Source_Id>
C01946
LMPK04000007

> <Synonyms>
Oleandomycin
 Amimycin
 Landomycin
 Matromycin
 Romicil
LMPK04000007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Oleandomycin

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O

> <MMDid>
1721

> <Molecular_Formula>
C35H61NO12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.419379

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   15.9141  -14.2119    0.0000 C   0  0
   17.1259  -14.9081    0.0000 C   0  0
   14.6955  -14.9081    0.0000 C   0  0
   18.3445  -14.2119    0.0000 C   0  0
   13.4836  -14.2119    0.0000 C   0  0
   19.5564  -14.9081    0.0000 C   0  0
   12.2715  -14.9081    0.0000 C   0  0
   20.7685  -14.2119    0.0000 C   0  0
   11.0531  -14.2119    0.0000 C   0  0
   21.9869  -14.9081    0.0000 C   0  0
    9.8410  -14.9081    0.0000 C   0  0
   23.1990  -14.2119    0.0000 C   0  0
    8.6289  -14.2119    0.0000 C   0  0
   24.4111  -14.9081    0.0000 C   0  0
    7.4105  -14.9081    0.0000 C   0  0
   25.6295  -14.2119    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C01948
LMFA06000083

> <Synonyms>
Pentadecanal
LMFA06000083

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pentadecanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCC=O

> <MMDid>
1722

> <Molecular_Formula>
C15H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.229665

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   16.5306  -15.6354    0.0000 C   0  0
   17.7400  -14.9341    0.0000 C   0  0
   15.3148  -14.9341    0.0000 C   0  0
   18.9495  -15.6354    0.0000 C   0  0
   17.7400  -13.6018    0.0000 O   0  0
   14.1053  -15.6354    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C01949
PENTAN-2-ONE
LMFA12000003

> <Synonyms>
Pentan-2-one
 2-Pentanone
 Methyl propyl ketone
pentan-2-one
LMFA12000003

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pentan-2-one

> <Canonical_Smiles>
CCCC(=O)C

> <MMDid>
1723

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.8790  -14.6186    0.0000 C   0  0
   15.5923  -15.3703    0.0000 C   0  0
   16.8790  -13.1289    0.0000 N   0  0
   18.1587  -15.3499    0.0000 C   0  0
   14.3125  -14.6186    0.0000 C   0  0
   15.5923  -12.3908    0.0000 C   0  0
   18.1587  -17.0363    0.0000 N   0  0
   19.1385  -14.3407    0.0000 O   0  0
   14.3125  -13.1289    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C01950

> <Synonyms>
Picolinamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picolinamide

> <Canonical_Smiles>
NC(=O)c1ccccn1

> <MMDid>
1724

> <Molecular_Formula>
C6H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.048013

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   15.8758  -15.6269    0.0000 C   0  0
   17.0990  -14.9159    0.0000 C   0  0
   14.6718  -14.9159    0.0000 C   0  0
   15.8758  -17.0230    0.0000 C   0  0
   17.0990  -13.5070    0.0000 C   0  0
   18.3096  -15.6141    0.0000 O   0  0
   14.6718  -13.5070    0.0000 C   0  0
   14.6655  -17.7146    0.0000 C   0  0
   17.0799  -17.7211    0.0000 C   0  0
   15.8758  -12.8089    0.0000 C   0  0
   15.8758  -11.4193    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C01951

> <Synonyms>
Piperitenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperitenone

> <Canonical_Smiles>
CC(=C1CCC(=CC1=O)C)C

> <MMDid>
1725

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 34 33  0  0  1  0            999 V2000
   -0.2759   -0.1897    0.0000 C   0  0  1  0  0  0
   -0.2793   -1.0103    0.0000 C   0  0
   -1.3724   -0.1862    0.0000 N   0  0
    0.3897    0.2966    0.0000 C   0  0
    1.0414   -1.6759    0.0000 N   0  0
   -0.9552   -1.4828    0.0000 O   0  0
   -2.4931   -1.1414    0.0000 C   0  0
    0.3897    1.1207    0.0000 C   0  0
    1.7759   -2.0448    0.0000 C   0  0  1  0  0  0
   -3.1379   -0.6448    0.0000 C   0  0  2  0  0  0
   -2.1966   -1.9069    0.0000 O   0  0
    1.1621    1.4000    0.0000 C   0  0
    2.4414   -1.5552    0.0000 C   0  0
    1.7759   -2.8655    0.0000 C   0  0
   -3.1552    0.2034    0.0000 C   0  0
   -3.8517   -1.1310    0.0000 N   0  0
    1.3035    2.2034    0.0000 N   0  0
    2.4414   -0.7310    0.0000 C   0  0
    1.1000   -3.3379    0.0000 O   0  0
    2.5483   -3.1379    0.0000 O   0  0
   -3.7759    0.6828    0.0000 C   0  0
    2.1241    2.3345    0.0000 C   0  0
    3.2103   -0.4552    0.0000 C   0  0
   -3.5276    1.4655    0.0000 C   0  0
    2.4138    3.0793    0.0000 N   0  0
    2.6586    1.6862    0.0000 N   0  0
    3.3517    0.3517    0.0000 N   0  0
   -4.0793    2.0655    0.0000 N   0  0
    4.1724    0.4828    0.0000 C   0  0
   -3.6828    2.8000    0.0000 C   0  0
    4.4621    1.2276    0.0000 N   0  0
    4.7103   -0.1690    0.0000 N   0  0
   -4.0966    3.4828    0.0000 N   0  0
   -2.9310    2.7828    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  9  5  1  1
  7 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 17 22  1  0
 18 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 24 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 30 34  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   3   4   6   8  12  17  22  25  26
M  SBL   1  2   4   6
M  SDI   1  4   -2.0517   -1.1103   -2.0517   -0.2000
M  SDI   1  4    0.2207   -0.8621    0.2207   -1.7724
M  END
> <Source_Id>
C01952

> <Synonyms>
Polyarginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyarginine

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
1726

> <Molecular_Formula>
C18H38N12O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
12

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.313898

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.9049  -19.0687    0.0000 C   0  0  1  0  0  0
   24.0801  -19.7482    0.0000 C   0  0  2  0  0  0
   21.7419  -19.7542    0.0000 C   0  0  2  0  0  0
   22.8926  -17.7100    0.0000 C   0  0
   25.2613  -19.0565    0.0000 C   0  0  1  0  0  0
   24.0923  -21.1070    0.0000 C   0  0
   21.7419  -21.1007    0.0000 C   0  0
   20.5729  -19.0932    0.0000 C   0  0
   24.0739  -17.0183    0.0000 C   0  0
   25.2676  -17.6978    0.0000 C   0  0  2  0  0  0
   27.6237  -19.0687    0.0000 C   0  0
   22.9170  -21.7803    0.0000 C   0  0
   20.5729  -21.7803    0.0000 C   0  0
   19.4161  -19.7542    0.0000 C   0  0
   26.4488  -17.0123    0.0000 C   0  0  2  0  0  0
   27.6300  -17.7038    0.0000 C   0  0
   19.4161  -21.1007    0.0000 C   0  0  2  0  0  0
   26.4488  -15.6413    0.0000 C   0  0
   18.2654  -21.7619    0.0000 O   0  0
   25.2981  -14.8330    0.0000 C   0  0
   27.6056  -14.8330    0.0000 O   0  0
   21.7419  -18.3492    0.0000 C   0  0
   25.2676  -16.2928    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 15 18  1  1
 17 19  1  1
 18 20  1  0
 18 21  2  0
  7 12  2  0
  9 10  1  0
 14 17  1  0
 15 16  1  0
  3 22  1  1
 10 23  1  1
M  END
> <Source_Id>
C01953
LMST02030088
C01953
M_prgnlone_c
M_prgnlone_m
M_prgnlone_r

> <Synonyms>
Pregnenolone
 5-Pregnen-3beta-ol-20-one
 3beta-Hydroxypregn-5-en-20-one
LMST02030088
Pregnenolone
Pregnenolone
Pregnenolone
Pregnenolone

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pregnenolone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
1727

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.5851  -14.5401    0.0000 C   0  0
   16.5851  -15.9475    0.0000 C   0  0
   15.3632  -13.8427    0.0000 N   0  0
   17.7880  -13.8427    0.0000 C   0  0
   15.3632  -16.6577    0.0000 N   0  0
   14.1604  -14.5401    0.0000 C   0  0
   18.9971  -14.5336    0.0000 N   0  0
   17.7880  -12.5180    0.0000 O   0  0
   14.1604  -15.9475    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
M  END
> <Source_Id>
C01956
PYRAZINAMIDE
DB00339

> <Synonyms>
Pyrazinamide
 Pyrazinoic acid amide
pyrazinamide
Pyrazinamide

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pyrazinamide

> <Canonical_Smiles>
NC(=O)c1cnccn1

> <MMDid>
1728

> <Molecular_Formula>
C5H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.043262

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    8.2786   -5.8286    0.0000 C   0  0  2  0  0  0
    8.2786   -5.0182    0.0000 C   0  0  1  0  0  0
    8.9751   -6.2389    0.0000 C   0  0  2  0  0  0
    7.5820   -6.2286    0.0000 C   0  0
    8.9751   -4.6148    0.0000 C   0  0
    7.5820   -4.6148    0.0000 C   0  0
    9.5544   -7.1699    0.0000 O   0  0
    9.6786   -5.8286    0.0000 O   0  0
    6.8889   -5.8217    0.0000 C   0  0
    9.6786   -5.0182    0.0000 C   0  0
    8.9717   -3.8148    0.0000 C   0  0
    6.8889   -5.0182    0.0000 C   0  0
    8.5268   -7.6665    0.0000 C   0  0  2  0  0  0
    9.6682   -3.4113    0.0000 O   0  0
    8.2717   -3.4148    0.0000 O   0  0
    6.1958   -4.6148    0.0000 O   0  0
    7.8303   -7.2630    0.0000 O   0  0
    8.5268   -8.4665    0.0000 C   0  0  1  0  0  0
    7.1337   -7.6665    0.0000 C   0  0  1  0  0  0
    7.8303   -8.8734    0.0000 C   0  0  2  0  0  0
    9.2268   -8.8734    0.0000 O   0  0
    7.1337   -8.4665    0.0000 C   0  0  2  0  0  0
    6.4441   -7.2630    0.0000 C   0  0
    7.8303   -9.6734    0.0000 O   0  0
    6.4441   -8.8734    0.0000 O   0  0
    5.8268   -7.7803    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
 13  7  1  1
 11 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 19 23  1  1
 20 24  1  1
 22 25  1  6
 23 26  1  0
  8 10  1  0
 20 22  1  0
M  END
> <Source_Id>
C01957

> <Synonyms>
Secologanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Secologanate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1729

> <Molecular_Formula>
C16H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.1213

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   28.1282  -26.6880    0.0000 S   0  0
   26.8696  -26.6946    0.0000 C   0  0
   29.5337  -26.6880    0.0000 O   0  0
   28.1282  -25.2827    0.0000 O   0  0
   28.1282  -28.0870    0.0000 O   0  0
   25.6575  -25.9919    0.0000 C   0  0
   24.3054  -26.6946    0.0000 N   0  0
   23.0870  -25.9919    0.0000 C   0  0
   23.0870  -24.5928    0.0000 N   0  0
   21.8750  -26.6946    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C01959
HYPOTAUROCYAMINE
TAUROCYAMINE

> <Synonyms>
Taurocyamine
hypotaurocyamine
taurocyamine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Taurocyamine

> <Canonical_Smiles>
NC(=N)NCCS(=O)(=O)O

> <MMDid>
1730

> <Molecular_Formula>
C3H9N3O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.036463

$$$$

  SciTegic01210910582D

 19 18  0  0  1  0            999 V2000
   16.7436  -15.9687    0.0000 O   0  0
   17.9466  -16.6776    0.0000 C   0  0
   19.1622  -15.9904    0.0000 C   0  0
   20.3651  -16.6994    0.0000 N   0  0
   21.5806  -16.0120    0.0000 C   0  0
   22.7838  -16.7212    0.0000 N   0  0
   21.5932  -14.7479    0.0000 N   0  0
   15.3418  -15.9578    0.0000 P   0  0
   15.3418  -17.3542    0.0000 O   0  0
   15.3418  -14.5614    0.0000 O   0  0
   13.9454  -15.9578    0.0000 O   0  0
   13.9497  -14.5614    0.0000 C   0  0
   12.7426  -13.8593    0.0000 C   0  0  1  0  0  0
   12.7469  -12.4630    0.0000 C   0  0
   13.9479  -11.7745    0.0000 O   0  0
   11.5326  -11.7570    0.0000 O   0  0
   11.5238  -14.5580    0.0000 N   0  0
   10.3298  -13.8639    0.0000 C   0  0
   11.5194  -16.0165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  6
 17 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C01961

> <Synonyms>
Thalassemine
 L-Thalassemine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalassemine

> <Canonical_Smiles>
CN(C)[C@@H](COP(=O)(O)OCCNC(=N)N)C(=O)O

> <MMDid>
1731

> <Molecular_Formula>
C8H19N4O6P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.104223

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   12.5062  -12.3202    0.0000 S   0  0
   11.2995  -13.0198    0.0000 S   0  0
   10.0812  -12.3202    0.0000 C   0  0
    8.8687  -13.0198    0.0000 C   0  0  1  0  0  0
    7.6562  -12.3202    0.0000 C   0  0
    8.8687  -14.4189    0.0000 N   0  0
    6.4379  -13.0198    0.0000 O   0  0
    7.6562  -10.9211    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
M  END
> <Source_Id>
C01962
C01962

> <Synonyms>
Thiocysteine
Thiocysteine

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thiocysteine

> <Canonical_Smiles>
N[C@@H](CSS)C(=O)O

> <MMDid>
1732

> <Molecular_Formula>
C3H7NO2S2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.991821

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   15.9381  -14.1757    0.0000 C   0  0
   14.7340  -14.8674    0.0000 C   0  0
   17.1614  -14.8674    0.0000 C   0  0
   15.9381  -12.7795    0.0000 O   0  0
   14.7340  -16.2764    0.0000 C   0  0
   17.1614  -16.2764    0.0000 C   0  0
   17.1421  -12.0813    0.0000 C   0  0
   15.9381  -16.9874    0.0000 C   0  0
   18.3527  -12.7730    0.0000 C   0  0
   17.1358  -10.6851    0.0000 O   0  0
   15.9381  -18.5236    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C01963

> <Synonyms>
Tolylacetate
 p-Cresyl acetate
 p-Tolyacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tolylacetate

> <Canonical_Smiles>
CC(=O)Oc1ccc(C)cc1

> <MMDid>
1733

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   17.5920  -14.5590    0.0000 C   0  0
   16.1842  -14.5654    0.0000 S   0  0
   18.3024  -15.7730    0.0000 C   0  0
   18.2831  -13.3449    0.0000 C   0  0
   14.7828  -14.5719    0.0000 C   0  0
   16.1906  -15.9668    0.0000 O   0  0
   16.1842  -13.1576    0.0000 O   0  0
   19.6199  -15.7408    0.0000 C   0  0
   19.6845  -13.3954    0.0000 C   0  0
   14.0724  -15.7925    0.0000 C   0  0
   14.0531  -13.3449    0.0000 C   0  0
   20.3949  -14.5395    0.0000 C   0  0
   12.6517  -15.8054    0.0000 C   0  0
   12.6322  -13.3578    0.0000 C   0  0
   21.6930  -14.5903    0.0000 C   0  0
   11.9413  -14.5978    0.0000 C   0  0
   22.4743  -15.8054    0.0000 Cl  0  0
   10.6238  -14.6419    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 15 17  1  0
 16 18  1  0
  9 12  2  0
 14 16  1  0
M  END
> <Source_Id>
C01964

> <Synonyms>
Tos-Ph-CH2Cl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tos-Ph-CH2Cl

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)c2ccc(CCl)cc2

> <MMDid>
1734

> <Molecular_Formula>
C14H13ClO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.03247871

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   15.9128  -15.6038    0.0000 C   0  0
   17.1236  -16.2959    0.0000 C   0  0
   14.6954  -16.3150    0.0000 C   0  0
   15.9128  -14.1943    0.0000 C   0  0
   18.3218  -15.5974    0.0000 C   0  0
   13.4846  -15.6038    0.0000 C   0  0
   14.6954  -13.4961    0.0000 C   0  0
   19.5327  -16.3085    0.0000 C   0  0
   18.3218  -14.1880    0.0000 C   0  0
   13.4846  -14.1943    0.0000 C   0  0
   12.2737  -16.2959    0.0000 O   0  0
   14.6891  -12.2457    0.0000 O   0  0
   20.7563  -15.5974    0.0000 N   0  0
   19.5262  -17.7688    0.0000 N   0  0
   19.5327  -13.4896    0.0000 N   0  0
   12.2800  -13.4961    0.0000 O   0  0
   11.1457  -15.5909    0.0000 C   0  0
   15.8936  -11.5410    0.0000 C   0  0
   20.7563  -14.1880    0.0000 C   0  0
   12.2800  -12.0357    0.0000 C   0  0
   21.9609  -13.4833    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 16 20  1  0
 19 21  1  0
  7 10  2  0
 15 19  1  0
M  END
> <Source_Id>
C01965
DB00440

> <Synonyms>
Trimethoprim
Trimethoprim

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trimethoprim

> <Canonical_Smiles>
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

> <MMDid>
1735

> <Molecular_Formula>
C14H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.137891

$$$$

  SciTegic01210910582D

 58 58  0  0  0  0            999 V2000
   21.9603   -8.4414    0.0000 C   0  0
   22.6747   -8.0289    0.0000 C   0  0
   23.3892   -8.4414    0.0000 C   0  0
   24.1037   -8.0289    0.0000 C   0  0
   23.3892   -9.2664    0.0000 C   0  0
   19.1024   -8.4414    0.0000 C   0  0
   19.8168   -8.0289    0.0000 C   0  0
   20.5313   -8.4414    0.0000 C   0  0
   21.2458   -8.0289    0.0000 C   0  0
   20.5313   -9.2664    0.0000 C   0  0
   16.2445   -8.4414    0.0000 C   0  0
   16.9590   -8.0289    0.0000 C   0  0
   17.6734   -8.4414    0.0000 C   0  0
   18.3879   -8.0289    0.0000 C   0  0
   17.6734   -9.2664    0.0000 C   0  0
   13.3866   -8.4414    0.0000 C   0  0
   14.1011   -8.0289    0.0000 C   0  0
   14.8155   -8.4414    0.0000 C   0  0
   15.5300   -8.0289    0.0000 C   0  0
   14.8155   -9.2664    0.0000 C   0  0
   10.5274   -8.4414    0.0000 C   0  0
   11.2418   -8.0289    0.0000 C   0  0
   11.9563   -8.4414    0.0000 C   0  0
   12.6708   -8.0289    0.0000 C   0  0
   11.9563   -9.2664    0.0000 C   0  0
    7.6695   -8.4414    0.0000 C   0  0
    8.3840   -8.0289    0.0000 C   0  0
    9.0984   -8.4414    0.0000 C   0  0
    9.8129   -8.0289    0.0000 C   0  0
    9.0984   -9.2664    0.0000 C   0  0
    4.8116   -8.4414    0.0000 C   0  0
    5.5261   -8.0289    0.0000 C   0  0
    6.2405   -8.4414    0.0000 C   0  0
    6.9550   -8.0289    0.0000 C   0  0
    6.2405   -9.2664    0.0000 C   0  0
    1.9574   -8.4414    0.0000 C   0  0
    2.6719   -8.0289    0.0000 C   0  0
    3.3864   -8.4414    0.0000 C   0  0
    4.1008   -8.0289    0.0000 C   0  0
    3.3864   -9.2664    0.0000 C   0  0
   -0.9009   -8.4456    0.0000 C   0  0
   -0.1864   -8.0331    0.0000 C   0  0
    0.5280   -8.4456    0.0000 C   0  0
    1.2425   -8.0331    0.0000 C   0  0
    0.5280   -9.2706    0.0000 C   0  0
   -1.6155   -8.0333    0.0000 C   0  0
   -2.3431   -8.4540    0.0000 C   0  0
   -1.6155   -7.1954    0.0000 C   0  0
   -3.0535   -8.0333    0.0000 C   0  0
   -2.3466   -9.2816    0.0000 O   0  0
   -2.3431   -6.7850    0.0000 C   0  0
   -0.9017   -6.7816    0.0000 C   0  0
   -3.0535   -7.1954    0.0000 C   0  0
   -3.7707   -8.4402    0.0000 O   0  0
   -2.3466   -5.9574    0.0000 O   0  0
   -3.7707   -6.7850    0.0000 O   0  0
   -4.4845   -8.0230    0.0000 C   0  0
   -3.7707   -5.9574    0.0000 C   0  0
 28 30  1  0
 29 21  1  0
  8  9  1  0
 31 32  1  0
 16 17  1  0
 32 33  2  0
  3  5  1  0
 33 34  1  0
 17 18  2  0
 33 35  1  0
 34 26  1  0
  8 10  1  0
 18 19  1  0
 36 37  1  0
  9  1  1  0
 37 38  2  0
 18 20  1  0
 38 39  1  0
 19 11  1  0
 38 40  1  0
 39 31  1  0
  2  3  2  0
  1  2  1  0
 41 42  1  0
 21 22  1  0
 42 43  2  0
 11 12  1  0
 43 44  1  0
 22 23  2  0
 43 45  1  0
 44 36  1  0
  6  7  1  0
 23 24  1  0
 12 13  2  0
 23 25  1  0
 24 16  1  0
  3  4  1  0
 13 14  1  0
 26 27  1  0
  7  8  2  0
 27 28  2  0
 13 15  1  0
 28 29  1  0
 14  6  1  0
 46 47  1  0
 46 48  2  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 48 52  1  0
 49 53  2  0
 49 54  1  0
 51 55  2  0
 53 56  1  0
 54 57  1  0
 56 58  1  0
 51 53  1  0
 46 41  1  0
M  END
> <Source_Id>
C01967
HMDB06707
LMPR02010004

> <Synonyms>
Ubiquinone-9
 Ubiquinone-45
 Coenzyme Q(9)
Coenzyme Q9
LMPR02010004

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ubiquinone-9

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
1736

> <Molecular_Formula>
C54H82O4

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.62131

$$$$

  SciTegic01210910582D

 56 55  0  0  0  0            999 V2000
   -2.9997   -8.7667    0.0000 C   0  0
   -2.2852   -8.3542    0.0000 C   0  0
   -3.7141   -8.3542    0.0000 C   0  0
   -4.4286   -8.7667    0.0000 C   0  0
   -3.7141   -7.5292    0.0000 C   0  0
   -1.5707   -8.7667    0.0000 C   0  0
   -0.1418   -8.7667    0.0000 C   0  0
    0.5727   -8.3542    0.0000 C   0  0
   -0.8563   -8.3542    0.0000 C   0  0
   -0.8563   -7.5292    0.0000 C   0  0
    1.2872   -8.7667    0.0000 C   0  0
    2.7161   -8.7667    0.0000 C   0  0
    3.4306   -8.3542    0.0000 C   0  0
    2.0016   -8.3542    0.0000 C   0  0
    2.0016   -7.5292    0.0000 C   0  0
    4.1450   -8.7667    0.0000 C   0  0
    5.5740   -8.7667    0.0000 C   0  0
    6.2885   -8.3542    0.0000 C   0  0
    4.8595   -8.3542    0.0000 C   0  0
    4.8595   -7.5292    0.0000 C   0  0
    7.0029   -8.7667    0.0000 C   0  0
    8.4319   -8.7667    0.0000 C   0  0
    9.1463   -8.3542    0.0000 C   0  0
    7.7174   -8.3542    0.0000 C   0  0
    7.7174   -7.5292    0.0000 C   0  0
    9.8608   -8.7667    0.0000 C   0  0
   11.2897   -8.7667    0.0000 C   0  0
   12.0042   -8.3542    0.0000 C   0  0
   10.5753   -8.3542    0.0000 C   0  0
   10.5753   -7.5292    0.0000 C   0  0
   12.7187   -8.7667    0.0000 C   0  0
   14.1476   -8.7667    0.0000 C   0  0
   14.8621   -8.3542    0.0000 C   0  0
   13.4332   -8.3542    0.0000 C   0  0
   13.4332   -7.5292    0.0000 C   0  0
   15.5766   -8.7667    0.0000 C   0  0
   17.0055   -8.7667    0.0000 C   0  0
   17.7200   -8.3542    0.0000 C   0  0
   16.2910   -8.3542    0.0000 C   0  0
   16.2910   -7.5292    0.0000 C   0  0
   18.4345   -8.7667    0.0000 C   0  0
   19.8634   -8.7667    0.0000 C   0  0
   20.5779   -8.3542    0.0000 C   0  0
   19.1489   -8.3542    0.0000 C   0  0
   19.1489   -7.5292    0.0000 C   0  0
   21.2923   -8.7667    0.0000 C   0  0
   22.7213   -8.7667    0.0000 C   0  0
   23.4358   -8.3542    0.0000 C   0  0
   22.0068   -8.3542    0.0000 C   0  0
   22.0068   -7.5292    0.0000 C   0  0
   24.1502   -8.7667    0.0000 C   0  0
   25.5792   -8.7667    0.0000 C   0  0
   26.2936   -8.3542    0.0000 C   0  0
   24.8647   -8.3542    0.0000 C   0  0
   24.8647   -7.5292    0.0000 C   0  0
   27.1373   -8.8250    0.0000 O   0  0
 27 29  2  0
 29 26  1  0
 14 15  1  0
 29 30  1  0
 28 31  1  0
 13 16  1  0
  7  9  2  0
 32 33  1  0
  9  6  1  0
 32 34  2  0
 34 31  1  0
 17 18  1  0
 34 35  1  0
  3  5  1  0
 33 36  1  0
 17 19  2  0
 19 16  1  0
 37 38  1  0
  9 10  1  0
 37 39  2  0
 39 36  1  0
 19 20  1  0
 39 40  1  0
  1  3  2  0
 38 41  1  0
 18 21  1  0
  8 11  1  0
 42 43  1  0
  2  6  1  0
 42 44  2  0
 44 41  1  0
 22 23  1  0
 44 45  1  0
  1  2  1  0
 43 46  1  0
 22 24  2  0
 24 21  1  0
 47 48  1  0
 12 13  1  0
 47 49  2  0
 49 46  1  0
 24 25  1  0
 49 50  1  0
  3  4  1  0
 48 51  1  0
 23 26  1  0
 12 14  2  0
 52 53  1  0
 14 11  1  0
 52 54  2  0
 54 51  1  0
 27 28  1  0
 54 55  1  0
  7  8  1  0
 53 56  1  0
M  END
> <Source_Id>
C01968

> <Synonyms>
Undecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CO)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
1737

> <Molecular_Formula>
C55H90O

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.699165

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   17.7003  -15.6581    0.0000 C   0  0
   18.9182  -14.9350    0.0000 C   0  0
   17.7130  -17.0663    0.0000 C   0  0
   16.4823  -14.9602    0.0000 N   0  0
   20.1551  -15.6327    0.0000 C   0  0
   18.8991  -13.5077    0.0000 C   0  0
   16.4950  -17.7640    0.0000 O   0  0
   18.9499  -17.7640    0.0000 C   0  0
   15.2772  -15.6644    0.0000 C   0  0
   21.3158  -14.9032    0.0000 N   0  0
   20.1741  -17.0536    0.0000 C   0  0
   20.1298  -12.7781    0.0000 C   0  0
   17.6940  -12.8289    0.0000 O   0  0
   15.2772  -17.0599    0.0000 C   0  0
   14.0657  -14.9793    0.0000 C   0  0
   21.3794  -13.4761    0.0000 C   0  0
   21.3731  -17.7387    0.0000 O   0  0
   14.0657  -17.7640    0.0000 C   0  0
   14.0593  -13.5839    0.0000 C   0  0
   12.8667  -15.6644    0.0000 C   0  0
   22.5719  -12.7719    0.0000 C   0  0
   12.8667  -17.0599    0.0000 C   0  0
   12.8667  -12.8861    0.0000 C   0  0
   15.2581  -12.8988    0.0000 O   0  0
   23.7708  -13.4569    0.0000 O   0  0
   22.5528  -11.4654    0.0000 O   0  0
   11.6616  -13.5901    0.0000 C   0  0
   10.4626  -12.9051    0.0000 C   0  0
   11.6616  -15.0493    0.0000 N   0  0
   10.4626  -11.5285    0.0000 O   0  0
    9.2764  -13.6092    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  2  0
 21 25  1  0
 21 26  2  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
  8 11  1  0
  9 14  1  0
 12 16  2  0
 20 22  2  0
M  END
> <Source_Id>
C01969
XANTHOMMATIN

> <Synonyms>
Xanthommatin
xanthommatin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Xanthommatin

> <Canonical_Smiles>
NC(CC(=O)c1cccc2OC3=CC(=O)c4nc(cc(O)c4C3=Nc12)C(=O)O)C(=O)O

> <MMDid>
1738

> <Molecular_Formula>
C20H13N3O8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.070267

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   18.2428  -13.1752    0.0000 C   0  0  1  0  0  0
   18.2428  -11.7653    0.0000 C   0  0  2  0  0  0
   17.0390  -13.8704    0.0000 O   0  0
   19.4531  -13.8704    0.0000 C   0  0  1  0  0  0
   19.4531  -11.0700    0.0000 O   0  0
   17.0455  -11.0700    0.0000 C   0  0
   15.8223  -14.5657    0.0000 C   0  0  2  0  0  0
   20.6764  -13.1752    0.0000 C   0  0  2  0  0  0
   19.4531  -15.2675    0.0000 O   0  0
   20.6764  -11.7653    0.0000 C   0  0  2  0  0  0
   15.9703  -11.9714    0.0000 O   0  0
   14.5991  -13.8704    0.0000 O   0  0
   15.8223  -15.9756    0.0000 C   0  0  1  0  0  0
   21.8930  -13.8704    0.0000 O   0  0
   21.8930  -11.0700    0.0000 O   0  0
   13.3887  -14.5657    0.0000 C   0  0  1  0  0  0
   14.5991  -16.6708    0.0000 C   0  0  2  0  0  0
   17.0390  -16.6708    0.0000 O   0  0
   13.3887  -15.9756    0.0000 C   0  0  1  0  0  0
   12.1914  -13.8704    0.0000 C   0  0
   14.5991  -18.0679    0.0000 O   0  0
   12.1914  -16.6708    0.0000 O   0  0
   11.1163  -14.7718    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  1
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C01970

> <Synonyms>
beta-Lactose
 beta-D-Lactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Lactose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1739

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   27.4952  -17.6709    0.0000 C   0  0  1  0  0  0
   27.4952  -16.2679    0.0000 C   0  0  2  0  0  0
   26.2844  -18.3695    0.0000 O   0  0
   28.7120  -18.3638    0.0000 C   0  0  1  0  0  0
   28.7120  -15.5692    0.0000 O   0  0
   26.2844  -15.5633    0.0000 C   0  0
   25.0735  -19.0682    0.0000 C   0  0  1  0  0  0
   29.9231  -17.6709    0.0000 C   0  0  2  0  0  0
   28.7120  -19.7668    0.0000 O   0  0
   29.9231  -16.2679    0.0000 C   0  0  2  0  0  0
   25.0735  -16.2679    0.0000 O   0  0
   23.8684  -18.3638    0.0000 O   0  0
   25.0735  -20.4712    0.0000 C   0  0  1  0  0  0
   31.1340  -18.3638    0.0000 O   0  0
   31.1340  -15.5692    0.0000 O   0  0
   22.6516  -19.0682    0.0000 C   0  0  1  0  0  0
   23.8684  -21.1641    0.0000 C   0  0  2  0  0  0
   26.2844  -21.1641    0.0000 O   0  0
   22.6516  -20.4712    0.0000 C   0  0  2  0  0  0
   21.4348  -18.3638    0.0000 C   0  0
   23.8684  -22.5671    0.0000 O   0  0
   21.4348  -21.1641    0.0000 O   0  0
   20.2239  -19.0682    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C01971

> <Synonyms>
beta-Maltose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Maltose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1740

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
    1.8724   -0.6621    0.0000 C   0  0
    1.3586    0.4000    0.0000 O   0  0
    2.5172   -0.2828    0.0000 O   0  0
    1.3241   -0.3828    0.0000 C   0  0
   -0.0862    0.0414    0.0000 C   0  0
    3.1690   -0.6517    0.0000 C   0  0  2  0  0  0
   -0.1966   -0.7517    0.0000 C   0  0
    1.6965   -1.0241    0.0000 O   0  0
   -0.6414    0.2793    0.0000 C   0  0
   -0.2828    0.7655    0.0000 C   0  0
    3.1690   -1.4000    0.0000 C   0  0
    3.8138   -0.2724    0.0000 C   0  0
   -0.9241   -0.5552    0.0000 O   0  0
   -1.3000   -0.1034    0.0000 O   0  0
   -0.9345    1.1310    0.0000 O   0  0
    2.5207   -1.7759    0.0000 C   0  0
    3.8276   -1.7759    0.0000 C   0  0
    4.4621    0.1069    0.0000 N   0  0
   -1.5793    0.7552    0.0000 C   0  0
    2.5207   -2.5345    0.0000 C   0  0
    3.8276   -2.5345    0.0000 C   0  0
   -2.0931    1.8172    0.0000 O   0  0
   -2.1241    1.0345    0.0000 C   0  0
    3.1690   -2.9172    0.0000 C   0  0
   -3.5379    1.4586    0.0000 C   0  0
   -3.6448    0.6655    0.0000 C   0  0
   -1.7552    0.3897    0.0000 O   0  0
   -4.0931    1.6965    0.0000 C   0  0
   -3.7345    2.1828    0.0000 C   0  0
   -4.3759    0.8621    0.0000 O   0  0
   -4.7414    1.3241    0.0000 O   0  0
   -3.2034    2.7138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  6  3  1  1
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  3  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  1  0
 28 31  1  0
 29 32  1  0
  7  9  1  0
 21 24  1  0
 26 28  1  0
M  END
> <Source_Id>
C01982

> <Synonyms>
(R)-Amygdalin
 (R)-Amygdaloside
 (R)-Laenitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Amygdalin

> <Canonical_Smiles>
OCC1OC(OCC2OC(O[C@@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
1741

> <Molecular_Formula>
C20H27NO11

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.158414

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   15.9132  -14.8858    0.0000 C   0  0
   15.9069  -13.4894    0.0000 C   0  0  2  0  0  0
   14.7026  -15.5841    0.0000 C   0  0
   17.1304  -15.5841    0.0000 C   0  0
   17.1112  -12.7911    0.0000 C   0  0
   14.6263  -12.7276    0.0000 O   0  0
   14.7026  -16.9933    0.0000 C   0  0
   17.1304  -16.9933    0.0000 C   0  0
   18.3219  -13.4829    0.0000 O   0  0
   17.1047  -11.4010    0.0000 O   0  0
   15.9132  -17.7042    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  8 11  1  0
M  END
> <Source_Id>
C01983

> <Synonyms>
(R)-Mandelate
 (R)-2-Hydroxy-2-phenylacetic acid
 (R)-2-Hydroxy-2-phenylacetate
 (R)-Mandelic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Mandelate

> <Canonical_Smiles>
O[C@@H](C(=O)O)c1ccccc1

> <MMDid>
1742

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   15.9132  -14.8858    0.0000 C   0  0
   15.9069  -13.4894    0.0000 C   0  0  1  0  0  0
   14.7026  -15.5841    0.0000 C   0  0
   17.1304  -15.5841    0.0000 C   0  0
   17.1112  -12.7911    0.0000 C   0  0
   14.6963  -12.7976    0.0000 O   0  0
   14.7026  -16.9933    0.0000 C   0  0
   17.1304  -16.9933    0.0000 C   0  0
   18.3219  -13.4829    0.0000 O   0  0
   17.1047  -11.4010    0.0000 O   0  0
   15.9132  -17.7042    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  8 11  1  0
M  END
> <Source_Id>
C01984
HMDB00703

> <Synonyms>
(S)-Mandelate
 (S)-2-Hydroxy-2-phenylacetic acid
 (S)-2-Hydroxy-2-phenylacetate
 (S)-Mandelic acid
Mandelic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Mandelate

> <Canonical_Smiles>
O[C@H](C(=O)O)c1ccccc1

> <MMDid>
1743

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   17.1860  -15.2716    0.0000 C   0  0
   15.9675  -14.5670    0.0000 C   0  0
   18.4111  -14.5543    0.0000 C   0  0
   17.1924  -16.7504    0.0000 C   0  0
   14.7551  -15.2779    0.0000 C   0  0
   15.9548  -13.1581    0.0000 C   0  0
   18.4174  -13.1391    0.0000 C   0  0
   19.7501  -14.9860    0.0000 C   0  0
   15.9738  -17.3725    0.0000 C   0  0
   14.7551  -16.6743    0.0000 C   0  0
   13.5429  -14.5862    0.0000 C   0  0
   14.7489  -13.9007    0.0000 C   0  0
   17.1797  -12.4408    0.0000 C   0  0
   19.7628  -12.7137    0.0000 C   0  0
   18.4363  -11.8061    0.0000 C   0  0
   20.5817  -13.8626    0.0000 C   0  0
   13.5429  -17.3787    0.0000 C   0  0
   12.3496  -15.2779    0.0000 C   0  0
   21.9589  -13.8753    0.0000 O   0  0
   12.3496  -16.6743    0.0000 C   0  0
   11.1501  -17.3598    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 16 19  2  0
 17 20  1  0
 20 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C01986
16-OXOSTEROID

> <Synonyms>
16-Oxosteroid
16-oxosteroid

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
16-Oxosteroid

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1CC(=O)C2

> <MMDid>
1744

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   17.1540  -14.5209    0.0000 C   0  0
   15.9332  -13.8244    0.0000 C   0  0
   17.1540  -15.9273    0.0000 C   0  0
   18.3557  -13.8179    0.0000 N   0  0
   14.7316  -14.5209    0.0000 C   0  0
   15.9332  -12.4310    0.0000 O   0  0
   15.9332  -16.6366    0.0000 C   0  0
   14.7316  -15.9273    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C01987
DB01726

> <Synonyms>
2-Aminophenol
 2-Hydroxyaniline
 2-Aminobenzenol
 o-Aminophenol
2-Aminophenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Aminophenol

> <Canonical_Smiles>
Nc1ccccc1O

> <MMDid>
1745

> <Molecular_Formula>
C6H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.052764

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   16.5416  -14.5541    0.0000 C   0  0
   15.3179  -13.8556    0.0000 C   0  0
   16.5416  -15.9637    0.0000 C   0  0
   17.7462  -13.8556    0.0000 N   0  3
   14.1132  -14.5541    0.0000 C   0  0
   15.3114  -12.6052    0.0000 O   0  0
   15.3179  -16.6750    0.0000 C   0  0
   17.7462  -12.1852    0.0000 O   0  0
   18.9572  -14.5413    0.0000 O   0  5
   14.1132  -15.9637    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  7 10  2  0
M  CHG  2   4   1   9  -1
M  END
> <Source_Id>
C01988

> <Synonyms>
2-Nitrophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Nitrophenol

> <Canonical_Smiles>
Oc1ccccc1[N+](=O)[O-]

> <MMDid>
1746

> <Molecular_Formula>
C6H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.026944

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   15.9377  -14.5418    0.0000 C   0  0
   17.1494  -13.8431    0.0000 C   0  0
   14.7323  -13.8431    0.0000 C   0  0
   15.9377  -15.9331    0.0000 C   0  0
   18.3548  -14.5418    0.0000 C   0  0
   17.1494  -12.4518    0.0000 O   0  0
   14.7323  -12.4518    0.0000 O   0  0
   13.5206  -14.5418    0.0000 O   0  0
   14.7323  -16.6320    0.0000 C   0  0
   18.3104  -16.2072    0.0000 O   0  0
   19.5599  -13.8431    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
M  END
> <Source_Id>
C01989

> <Synonyms>
3-Ethylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethylmalate

> <Canonical_Smiles>
CCC(C(O)C(=O)O)C(=O)O

> <MMDid>
1747

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   15.9269  -13.8762    0.0000 C   0  0
   17.1322  -13.1837    0.0000 C   0  0
   15.9269  -15.2737    0.0000 C   0  0
   14.7217  -13.1837    0.0000 C   0  0
   18.3437  -13.8762    0.0000 C   0  0
   17.1322  -11.7862    0.0000 O   0  0
   14.7154  -15.9660    0.0000 C   0  0
   17.1385  -15.9660    0.0000 O   0  0
   14.7217  -11.7862    0.0000 O   0  0
   13.5101  -13.8762    0.0000 O   0  0
   18.3694  -15.4778    0.0000 O   0  0
   19.5490  -13.1774    0.0000 O   0  0
   13.5101  -15.2672    0.0000 O   0  0
   14.7089  -17.4335    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
  7 14  2  0
M  END
> <Source_Id>
C01990

> <Synonyms>
3-Oxalomalate
 3-Oxalomalic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxalomalate

> <Canonical_Smiles>
OC(C(C(=O)O)C(=O)C(=O)O)C(=O)O

> <MMDid>
1748

> <Molecular_Formula>
C6H6O8

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.00627

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   18.7696  -14.3608    0.0000 N   0  0
   17.4651  -13.9489    0.0000 C   0  0
   17.9084  -16.3081    0.0000 C   0  0  2  0  0  0
   19.5686  -13.2684    0.0000 C   0  0
   17.4651  -12.5756    0.0000 C   0  0
   16.2730  -14.6416    0.0000 N   0  0
   16.8035  -15.5155    0.0000 O   0  0
   17.4901  -17.6065    0.0000 C   0  0  1  0  0  0
   18.7696  -12.1513    0.0000 N   0  0
   16.2730  -11.8953    0.0000 C   0  0
   15.0995  -13.9489    0.0000 C   0  0
   15.7113  -16.3081    0.0000 C   0  0  1  0  0  0
   16.1231  -17.6065    0.0000 C   0  0  1  0  0  0
   18.2891  -18.6987    0.0000 O   0  0
   15.0995  -12.5756    0.0000 N   0  0
   16.2730  -10.6747    0.0000 O   0  0
   14.4255  -15.8775    0.0000 C   0  0
   15.3243  -18.6987    0.0000 O   0  0
   13.4080  -16.7825    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C01993

> <Synonyms>
5'-Oxoinosine
 5'-Dehydroinosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Oxoinosine

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)n2cnc3C(=O)NC=Nc23

> <MMDid>
1749

> <Molecular_Formula>
C10H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.065121

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   15.6248  -14.3500    0.0000 C   0  0
   16.9155  -13.6415    0.0000 N   0  0
   15.6248  -16.0373    0.0000 C   0  0
   14.5868  -13.7568    0.0000 C   0  0
   18.4480  -14.4543    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
> <Source_Id>
C01995
ACETONE-OXIME

> <Synonyms>
Acetone oxime
 Acetoxime
acetone-oxime

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acetone oxime

> <Canonical_Smiles>
CC(=NO)C

> <MMDid>
1750

> <Molecular_Formula>
C3H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.052764

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   22.3189  -15.4000    0.0000 N   0  3
   23.5027  -16.0881    0.0000 C   0  0
   21.5840  -16.7355    0.0000 C   0  0
   21.6365  -14.0646    0.0000 C   0  0
   20.9542  -15.4000    0.0000 C   0  0
   24.6866  -15.4000    0.0000 C   0  0
   25.8704  -16.0881    0.0000 O   0  0
   27.0543  -15.4000    0.0000 C   0  0
   28.2382  -16.0881    0.0000 C   0  0
   27.0543  -14.0353    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
C01996
HMDB00895
C01996
M_ach_c
M_ach_e
M_ach_n
DB03128

> <Synonyms>
Acetylcholine
 O-Acetylcholine
Acetylcholine
Acetylcholine
Acetylcholine
Acetylcholine
Acetylcholine
Acetylcholine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Acetylcholine

> <Canonical_Smiles>
CC(=O)OCC[N+](C)(C)C

> <MMDid>
1751

> <Molecular_Formula>
C7H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
146.118653

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3241   -0.3759    0.0000 C   0  0
    0.3241    0.0000    0.0000 C   0  0
   -0.9759    0.0000    0.0000 C   0  0
    0.9759    0.3759    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  2  4  3  0
M  END
> <Source_Id>
C01998
ACRYLONITRILE

> <Synonyms>
Acrylonitrile
 Propenenitrile
 Vinyl cyanide
acrylonitrile

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acrylonitrile

> <Canonical_Smiles>
C=CC#N

> <MMDid>
1752

> <Molecular_Formula>
C3H3N

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
53.026549

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   15.9147  -14.9077    0.0000 C   0  0
   17.1253  -14.2123    0.0000 C   0  0
   14.6974  -14.2123    0.0000 C   0  0
   18.3426  -14.9077    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
M  END
> <Source_Id>
C02001
ALLYL-ALCOHOL

> <Synonyms>
Allyl alcohol
 2-Propen-1-ol
allyl alcohol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Allyl alcohol

> <Canonical_Smiles>
OCC=C

> <MMDid>
1753

> <Molecular_Formula>
C3H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.041865

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   15.2963  -14.5877    0.0000 C   0  0  2  0  0  0
   15.2963  -13.1843    0.0000 C   0  0
   16.5212  -15.2895    0.0000 C   0  0
   14.0778  -15.2957    0.0000 C   0  0  2  0  0  0
   15.4237  -16.1821    0.0000 C   0  0
   16.5149  -12.4698    0.0000 C   0  0
   14.0778  -12.4888    0.0000 C   0  0
   17.7524  -14.5940    0.0000 C   0  0  2  0  0  0
   12.8784  -14.5877    0.0000 C   0  0
   14.0651  -16.8201    0.0000 C   0  0
   17.8096  -13.1715    0.0000 C   0  0
   12.8784  -13.1843    0.0000 C   0  0
   18.9518  -15.2830    0.0000 C   0  0
   18.9518  -17.0238    0.0000 C   0  0
   20.1512  -14.5877    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  6
 13 14  1  0
 13 15  2  0
  8 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C02004

> <Synonyms>
Aristolochene
 (+)-Aristolochene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aristolochene

> <Canonical_Smiles>
C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C

> <MMDid>
1754

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.3379    0.6828    0.0000 C   0  0
    0.6448    1.3655    0.0000 C   0  0
   -0.3966    0.5310    0.0000 C   0  0
    0.7103    0.0379    0.0000 C   0  0
    1.3552    1.3414    0.0000 C   0  0
    0.2966    2.0241    0.0000 C   0  0
   -0.4724   -0.2207    0.0000 C   0  0
   -0.9517    1.0310    0.0000 O   0  0
    0.2138   -0.5241    0.0000 O   0  0
    1.4690    0.0310    0.0000 O   0  0
    1.8000    1.9724    0.0000 C   0  0
    0.6621    2.6379    0.0000 C   0  0
   -1.1207   -0.5966    0.0000 C   0  0
    1.4414    2.6345    0.0000 C   0  0
   -1.1207   -1.3448    0.0000 C   0  0
    1.8379    3.2724    0.0000 O   0  0
   -1.7690   -1.7207    0.0000 C   0  0
   -0.4621   -1.7207    0.0000 C   0  0
   -1.7690   -2.4793    0.0000 C   0  0
   -0.4621   -2.4793    0.0000 C   0  0
   -1.1207   -2.8621    0.0000 C   0  0
   -1.1207   -3.6138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  7  9  1  0
 12 14  2  0
 20 21  1  0
M  END
> <Source_Id>
C02006

> <Synonyms>
Aspulvinone E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspulvinone E

> <Canonical_Smiles>
OC1=C(C(=O)O/C/1=C\c2ccc(O)cc2)c3ccc(O)cc3

> <MMDid>
1755

> <Molecular_Formula>
C17H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.068475

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    1.1966    0.7690    0.0000 C   0  0
    0.6241    0.2862    0.0000 C   0  0
    1.9035    0.5138    0.0000 C   0  0
    1.0655    1.5035    0.0000 C   0  0
   -0.1069    0.4655    0.0000 C   0  0
    0.6759   -0.4655    0.0000 C   0  0
    2.4793    0.9966    0.0000 C   0  0
    1.6379    1.9897    0.0000 C   0  0
   -0.5034   -0.1655    0.0000 C   0  0
   -0.3862    1.1586    0.0000 O   0  0
   -0.0241   -0.7483    0.0000 O   0  0
    1.3103   -0.8655    0.0000 O   0  0
    2.3448    1.7345    0.0000 C   0  0
    3.1862    0.7414    0.0000 O   0  0
    1.5035    2.7276    0.0000 O   0  0
   -1.2483   -0.1000    0.0000 C   0  0
   -1.6793   -0.7138    0.0000 C   0  0
   -2.4241   -0.6448    0.0000 C   0  0
   -1.3552   -1.3966    0.0000 C   0  0
   -2.8621   -1.2621    0.0000 C   0  0
   -1.7931   -2.0172    0.0000 C   0  0
   -2.5517   -1.9517    0.0000 C   0  0
   -2.9862   -2.5621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
  8 13  1  0
  9 11  1  0
 21 22  1  0
M  END
> <Source_Id>
C02007

> <Synonyms>
Aspulvinone G

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspulvinone G

> <Canonical_Smiles>
OC1=C(C(=O)O/C/1=C\c2ccc(O)cc2)c3cc(O)cc(O)c3

> <MMDid>
1756

> <Molecular_Formula>
C17H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06339

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    4.1626  -11.3012    0.0000 C   0  0
    4.3724  -10.5061    0.0000 C   0  0
    3.3918  -11.6027    0.0000 C   0  0
    4.6809  -11.9457    0.0000 C   0  0
    5.1716  -10.2888    0.0000 C   0  0
    3.7948   -9.9245    0.0000 C   0  0
    3.3849  -12.4467    0.0000 C   0  0
    2.7017  -11.1508    0.0000 O   0  0
    4.2289  -12.6392    0.0000 O   0  0
    5.5077  -11.9036    0.0000 O   0  0
    5.3924   -9.4939    0.0000 C   0  0
    4.0012   -9.1294    0.0000 C   0  0
    2.7155  -12.8249    0.0000 C   0  0
    4.8003   -8.9121    0.0000 C   0  0
    6.1874   -9.2799    0.0000 C   0  0
    2.7155  -13.6516    0.0000 C   0  0
    5.0100   -8.1171    0.0000 O   0  0
    6.7725   -9.8651    0.0000 C   0  0
    3.4374  -14.0650    0.0000 C   0  0
    2.0013  -14.0581    0.0000 C   0  0
    7.5676   -9.6477    0.0000 C   0  0
    3.4339  -14.9027    0.0000 C   0  0
    1.9978  -14.8958    0.0000 C   0  0
    2.7052  -15.3195    0.0000 C   0  0
    4.1447  -15.3195    0.0000 C   0  0
    2.7017  -16.1462    0.0000 O   0  0
    4.8596  -14.9096    0.0000 C   0  0
    5.5746  -15.3230    0.0000 C   0  0
    8.1541  -10.2307    0.0000 C   0  0
    7.7802   -8.8514    0.0000 C   0  0
    5.5732  -16.1474    0.0000 C   0  0
    6.2868  -14.9120    0.0000 C   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 18 21  2  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  2  0
  7  9  1  0
 12 14  1  0
 23 24  2  0
 21 29  1  0
  1  2  1  0
 21 30  1  0
  1  3  2  0
 28 31  1  0
  1  4  1  0
 28 32  1  0
M  END
> <Source_Id>
C02008

> <Synonyms>
Aspulvinone H

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspulvinone H

> <Canonical_Smiles>
CC(=CCc1cc(\C=C\2/OC(=O)C(=C2O)c3ccc(O)c(CC=C(C)C)c3)ccc1O)C

> <MMDid>
1757

> <Molecular_Formula>
C27H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.193675

$$$$

  SciTegic01210910582D

  9 10  0  0  0  0            999 V2000
   16.5047  -15.2110    0.0000 C   0  0
   16.5047  -13.9038    0.0000 C   0  0
   17.6336  -15.8645    0.0000 N   0  0
   15.3700  -15.8526    0.0000 C   0  0
   18.7683  -13.9038    0.0000 N   0  0
   15.3700  -13.2445    0.0000 C   0  0
   18.7683  -15.2110    0.0000 C   0  0
   14.2531  -15.2110    0.0000 C   0  0
   14.2531  -13.9038    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  5  7  2  0
  8  9  1  0
M  END
> <Source_Id>
C02009
BENZIMIDAZOLE
DB02962

> <Synonyms>
Benzimidazole
benzimidazole
Benzimidazole

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Benzimidazole

> <Canonical_Smiles>
c1ccc2[nH]cnc2c1

> <MMDid>
1758

> <Molecular_Formula>
C7H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.053098

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   21.3017  -15.5906    0.0000 C   0  0  2  0  0  0
   21.8909  -13.9080    0.0000 N   0  0
   20.1478  -14.9285    0.0000 O   0  0
   21.3017  -16.9087    0.0000 C   0  0
   23.0329  -13.2277    0.0000 C   0  0
   20.7308  -13.2277    0.0000 C   0  0
   18.9996  -15.5906    0.0000 C   0  0  1  0  0  0
   20.1478  -17.5769    0.0000 C   0  0
   23.0329  -11.8915    0.0000 N   0  0
   24.1809  -13.8777    0.0000 O   0  0
   20.7308  -11.8915    0.0000 C   0  0
   18.9996  -16.9087    0.0000 C   0  0  2  0  0  0
   17.8578  -14.9285    0.0000 C   0  0
   21.8849  -11.2293    0.0000 C   0  0
   17.8274  -18.0810    0.0000 N   0  0
   17.8638  -13.6043    0.0000 O   0  0
   16.7159  -15.5906    0.0000 O   0  0
   21.8909   -9.9052    0.0000 N   0  0
   15.7562  -18.0748    0.0000 C   0  0
   15.1002  -16.9330    0.0000 C   0  0
   15.0941  -19.2230    0.0000 O   0  0
   13.7821  -16.9269    0.0000 C   0  0
   13.1200  -15.7849    0.0000 C   0  0
   13.1140  -18.0688    0.0000 N   0  0
   11.8018  -15.7789    0.0000 C   0  0
   10.8422  -14.6491    0.0000 N   0  0
    9.5181  -14.6491    0.0000 C   0  0
   11.8711  -13.4742    0.0000 C   0  0
    8.8621  -13.5011    0.0000 N   0  0
    8.8559  -15.8611    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  1
  9 14  2  0
 12 15  1  6
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
  8 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C02010

> <Synonyms>
Blasticidin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Blasticidin S

> <Canonical_Smiles>
CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N

> <MMDid>
1759

> <Molecular_Formula>
C17H26N8O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.202617

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    0.8414    0.4034    0.0000 C   0  0  1  0  0  0
    0.8414    1.1517    0.0000 C   0  0  2  0  0  0
    0.2000    0.0276    0.0000 O   0  0
    1.4931    0.0276    0.0000 C   0  0  1  0  0  0
    1.4931    1.5276    0.0000 O   0  0
    0.2000    1.5276    0.0000 C   0  0
   -0.4517   -0.3483    0.0000 C   0  0  2  0  0  0
    2.1483    0.4034    0.0000 C   0  0  2  0  0  0
    1.4931   -0.7207    0.0000 O   0  0
    2.1483    1.1517    0.0000 C   0  0  2  0  0  0
   -0.3759    1.0414    0.0000 O   0  0
   -1.1069    0.0276    0.0000 O   0  0
   -0.4517   -1.0966    0.0000 C   0  0  1  0  0  0
    2.7966    0.0276    0.0000 O   0  0
    2.9345    1.4828    0.0000 O   0  0
   -1.7586   -0.3483    0.0000 C   0  0  1  0  0  0
   -1.1069   -1.4724    0.0000 C   0  0  2  0  0  0
    0.1966   -1.4724    0.0000 O   0  0
    3.5448    2.0759    0.0000 C   0  0  2  0  0  0
   -1.7586   -1.0966    0.0000 C   0  0  2  0  0  0
   -2.4000    0.0276    0.0000 C   0  0
   -1.1069   -2.2207    0.0000 O   0  0
    3.5448    2.8241    0.0000 C   0  0  2  0  0  0
    4.1966    1.6965    0.0000 C   0  0  1  0  0  0
   -2.4655   -1.4862    0.0000 O   0  0
   -2.9759   -0.4586    0.0000 O   0  0
    4.1966    3.1966    0.0000 O   0  0
    2.9035    3.1966    0.0000 C   0  0
    4.8517    2.0759    0.0000 C   0  0  2  0  0  0
    4.1966    0.9483    0.0000 O   0  0
   -3.2828   -1.6759    0.0000 C   0  0  2  0  0  0
    4.8517    2.8241    0.0000 C   0  0
    2.3310    2.7138    0.0000 O   0  0
    5.5000    1.6965    0.0000 O   0  0
   -3.9379   -1.3035    0.0000 O   0  0
   -3.2828   -2.4241    0.0000 C   0  0  1  0  0  0
    5.5000    3.1966    0.0000 O   0  0
   -4.5862   -1.6759    0.0000 C   0  0  1  0  0  0
   -3.9379   -2.8034    0.0000 C   0  0  2  0  0  0
   -2.6310   -2.8034    0.0000 O   0  0
   -4.5862   -2.4241    0.0000 C   0  0  2  0  0  0
   -5.2276   -1.3035    0.0000 C   0  0
   -3.9379   -3.5517    0.0000 O   0  0
   -5.2276   -2.8034    0.0000 O   0  0
   -5.8035   -1.7862    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 31 25  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  0
 35 38  1  0
 36 39  1  0
 36 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  6
 42 45  1  0
  8 10  1  0
 17 20  1  0
 29 32  1  0
 39 41  1  0
M  END
> <Source_Id>
C02013

> <Synonyms>
Cellotetraose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cellotetraose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1760

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 96101  0  0  1  0            999 V2000
   -2.8517    1.6103    0.0000 N   0  0
   -3.0483    0.7966    0.0000 C   0  0  2  0  0  0
   -3.6724    1.6103    0.0000 C   0  0
   -2.8517    2.0828    0.0000 C   0  0
   -3.4345    1.0759    0.0000 O   0  0
   -3.1897    0.3552    0.0000 C   0  0  1  0  0  0
   -3.6724    2.0828    0.0000 C   0  0
   -4.0828    1.3690    0.0000 N   0  0
   -3.2621    2.3207    0.0000 N   0  0
   -3.8138    0.8034    0.0000 C   0  0  1  0  0  0
   -3.6655    0.3552    0.0000 C   0  0  1  0  0  0
   -2.9138   -0.0207    0.0000 O   0  0
   -4.0828    2.3172    0.0000 C   0  0
   -4.4862    1.6103    0.0000 C   0  0
   -4.2552    0.9414    0.0000 C   0  0
   -3.9069    0.0207    0.0000 O   0  0
   -4.4862    2.0828    0.0000 N   0  0
   -4.0828    2.7862    0.0000 N   0  0
   -4.8931    0.6379    0.0000 O   0  0
   -4.4034    0.0241    0.0000 P   0  0
   -5.6414    0.6310    0.0000 P   0  0
   -4.4000    0.4897    0.0000 O   0  0
   -4.8621    0.0138    0.0000 O   0  0
   -4.4069   -0.4448    0.0000 O   0  0
   -5.6414   -0.3621    0.0000 O   0  0
   -5.6379    1.1035    0.0000 O   0  0
   -6.1103    0.6379    0.0000 O   0  0
   -5.6379   -1.3172    0.0000 P   0  0
   -5.1517   -1.3069    0.0000 O   0  0
   -5.6345   -1.8345    0.0000 O   0  0
   -6.1103   -1.3069    0.0000 O   0  0
   -4.7483   -1.0724    0.0000 C   0  0
   -4.3414   -1.3069    0.0000 C   0  0
   -3.9345   -1.0724    0.0000 C   0  0
   -4.3483   -1.7241    0.0000 C   0  0
   -4.3517   -0.8241    0.0000 C   0  0
   -3.5310   -1.3069    0.0000 C   0  0
   -3.9379   -0.6034    0.0000 O   0  0
   -3.1241   -1.0724    0.0000 N   0  0
   -3.5310   -1.7759    0.0000 O   0  0
   -2.7207   -1.3069    0.0000 C   0  0
   -2.3138   -1.0724    0.0000 C   0  0
   -1.9103   -1.3069    0.0000 C   0  0
   -1.5035   -1.0724    0.0000 N   0  0
   -1.9103   -1.7759    0.0000 O   0  0
   -1.0966   -1.3069    0.0000 C   0  0
   -0.6931   -1.0724    0.0000 C   0  0
   -0.2897   -1.3069    0.0000 S   0  0
    0.3414   -1.3069    0.0000 S   0  0
    0.7448   -1.0724    0.0000 C   0  0
    1.1517   -1.3069    0.0000 C   0  0
    1.5552   -1.0724    0.0000 N   0  0
    1.9621   -1.3069    0.0000 C   0  0
    2.3690   -1.0724    0.0000 C   0  0
    1.9621   -1.7759    0.0000 O   0  0
    2.7724   -1.3069    0.0000 C   0  0
    3.1793   -1.0724    0.0000 N   0  0
    3.5828   -1.3069    0.0000 C   0  0
    3.9897   -1.0724    0.0000 C   0  0
    3.5828   -1.7759    0.0000 O   0  0
    4.3931   -1.3069    0.0000 C   0  0
    3.9897   -0.6034    0.0000 O   0  0
    4.8000   -1.0724    0.0000 C   0  0
    4.4000   -1.7241    0.0000 C   0  0
    4.4034   -0.8241    0.0000 C   0  0
    5.2035   -1.3069    0.0000 O   0  0
    5.6897   -1.3172    0.0000 P   0  0
    5.6931   -0.3621    0.0000 O   0  0
    5.7000   -1.8690    0.0000 O   0  0
    6.1621   -1.3069    0.0000 O   0  0
    5.6931    0.6310    0.0000 P   0  0
    4.9483    0.6379    0.0000 O   0  0
    5.6897    1.1035    0.0000 O   0  0
    6.1655    0.6379    0.0000 O   0  0
    4.3069    0.9414    0.0000 C   0  0
    3.8690    0.8034    0.0000 C   0  0  2  0  0  0
    3.7207    0.3552    0.0000 C   0  0  2  0  0  0
    3.4862    1.0759    0.0000 O   0  0
    3.2414    0.3552    0.0000 C   0  0  2  0  0  0
    3.9586    0.0207    0.0000 O   0  0
    3.1000    0.7966    0.0000 C   0  0  2  0  0  0
    2.9655   -0.0207    0.0000 O   0  0
    4.4586    0.0241    0.0000 P   0  0
    2.6552    1.5759    0.0000 N   0  0
    4.4207    0.4690    0.0000 O   0  0
    4.9138    0.0138    0.0000 O   0  0
    4.4621   -0.4448    0.0000 O   0  0
    3.4724    1.5759    0.0000 C   0  0
    2.6517    2.0483    0.0000 C   0  0
    3.4724    2.0483    0.0000 C   0  0
    3.8828    1.3379    0.0000 N   0  0
    3.0621    2.2862    0.0000 N   0  0
    3.8828    2.2828    0.0000 C   0  0
    4.2897    1.5759    0.0000 C   0  0
    4.2897    2.0483    0.0000 N   0  0
    3.8828    2.7517    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 59 61  1  0
 59 62  1  0
 61 63  1  0
 61 64  1  0
 61 65  1  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 67 70  2  0
 68 71  1  0
 71 72  1  0
 71 73  1  0
 71 74  2  0
 72 75  1  0
 76 75  1  6
 76 77  1  0
 76 78  1  0
 77 79  1  0
 77 80  1  1
 78 81  1  0
 79 82  1  1
 80 83  1  0
 81 84  1  6
 83 85  1  0
 83 86  1  0
 83 87  2  0
 84 88  1  0
 84 89  1  0
 88 90  2  0
 88 91  1  0
 89 92  2  0
 90 93  1  0
 91 94  2  0
 93 95  2  0
 93 96  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 79 81  1  0
 90 92  1  0
 94 95  1  0
M  END
> <Source_Id>
C02015

> <Synonyms>
CoA-disulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CoA-disulfide

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4OP(=O)(O)O)n5cnc6c(
N)ncnc56

> <MMDid>
1761

> <Molecular_Formula>
C42H70N14O32P6S2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
14

> <O_Count>
32

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1532.21478

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   16.5606  -14.2214    0.0000 C   0  0
   16.5606  -15.6285    0.0000 C   0  0
   15.3390  -13.5242    0.0000 N   0  0
   17.7630  -13.5242    0.0000 C   0  0
   15.3390  -16.3385    0.0000 N   0  0
   14.1365  -14.2214    0.0000 C   0  0
   18.9653  -12.8270    0.0000 N   0  0
   14.1365  -15.6285    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02018

> <Synonyms>
Cyanopyrazine
 2-Cyanopyrazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanopyrazine

> <Canonical_Smiles>
N#Cc1cnccn1

> <MMDid>
1762

> <Molecular_Formula>
C5H3N3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.032697

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   16.5200  -14.9056    0.0000 C   0  0
   15.4410  -14.2800    0.0000 C   0  0
   17.5990  -14.2800    0.0000 C   0  0
   16.5143  -16.1509    0.0000 O   0  0
   15.4410  -13.0289    0.0000 C   0  0
   17.5990  -13.0289    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C02020
CYCLOPENTANOL

> <Synonyms>
Cyclopentanol
 Cyclopentyl alcohol
cyclopentanol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyclopentanol

> <Canonical_Smiles>
OC1CCCC1

> <MMDid>
1763

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   15.7990  -15.2625    0.0000 C   0  0
   15.7990  -13.8575    0.0000 C   0  0
   15.7990  -16.6609    0.0000 C   0  0
   17.1976  -15.2625    0.0000 O   0  0
   15.7990  -12.4591    0.0000 C   0  0
   17.1976  -13.8575    0.0000 O   0  0
   17.0107  -17.3634    0.0000 O   0  0
   17.0107  -11.7566    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C02022
C02045
D-ERYTHRULOSE

> <Synonyms>
D-Erythrulose
 D-glycero-Tetrulose
L-Erythrulose
 L-glycero-Tetrulose
D-erythrulose

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-Erythrulose

> <Canonical_Smiles>
OCC(O)C(=O)CO

> <MMDid>
1764

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   -0.4448    0.3966    0.0000 C   0  0  2  0  0  0
   -0.4448   -0.4310    0.0000 C   0  0  2  0  0  0
    0.2655    0.8138    0.0000 O   0  0
   -1.1621    0.7724    0.0000 C   0  0
    0.2655   -0.8414    0.0000 C   0  0  1  0  0  0
   -1.1621   -0.8414    0.0000 O   0  0
    0.9862    0.3966    0.0000 C   0  0  3  0  0  0
   -1.7931    0.2345    0.0000 O   0  0
   -1.1690    1.6345    0.0000 O   0  0
    0.9862   -0.4310    0.0000 C   0  0  1  0  0  0
    0.2655   -1.6690    0.0000 O   0  0
    1.7000    0.8138    0.0000 O   0  0
    1.7000   -0.8414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  4
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C02024

> <Synonyms>
D-Mannuronate
 D-Mannuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mannuronate

> <Canonical_Smiles>
OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
1765

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   16.5263  -13.8310    0.0000 C   0  0
   17.7270  -14.5398    0.0000 C   0  0
   15.3065  -14.5398    0.0000 N   0  0
   16.5263  -12.5786    0.0000 N   0  0
   17.7270  -15.9449    0.0000 C   0  0
   15.3065  -15.9449    0.0000 C   0  0
   16.5263  -16.6410    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C02026

> <Synonyms>
Deoxycytosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxycytosine

> <Canonical_Smiles>
NC1=NCNC=C1

> <MMDid>
1766

> <Molecular_Formula>
C4H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
97.063997

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.4000   -0.7138    0.0000 C   0  0
   -0.4000   -1.5103    0.0000 C   0  0
   -1.0897   -0.3276    0.0000 C   0  0
    0.2724   -0.3241    0.0000 N   0  0
    0.9759   -1.5103    0.0000 N   0  0
   -1.0897   -1.9103    0.0000 N   0  0
   -1.7690   -0.7138    0.0000 N   0  0
   -1.0897    0.4621    0.0000 N   0  0
    0.9759   -0.7138    0.0000 C   0  0
   -1.7690   -1.5103    0.0000 C   0  0
   -0.3069    0.8034    0.0000 C   0  0
    0.0414    1.4690    0.0000 C   0  0
    0.9034    1.4517    0.0000 C   0  0  1  0  0  0
    1.2897    2.1345    0.0000 C   0  0
    1.3724    0.7828    0.0000 C   0  0
    2.0793    2.1345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 14 16  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C02029

> <Synonyms>
Dihydrozeatin
 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol
 N6-(4-Hydroxyisopentanyl)adenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrozeatin

> <Canonical_Smiles>
C[C@H](CO)CCNc1ncnc2[nH]cnc12

> <MMDid>
1767

> <Molecular_Formula>
C10H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.12766

$$$$

  SciTegic01210910582D

 64 66  0  0  1  0            999 V2000
   -0.6448    2.1483    0.0000 N   0  0
   -0.8690    1.2138    0.0000 C   0  0  2  0  0  0
   -1.5862    2.1483    0.0000 C   0  0
   -0.6448    2.6897    0.0000 C   0  0
   -1.3138    1.5345    0.0000 O   0  0
   -1.0310    0.7069    0.0000 C   0  0  1  0  0  0
   -1.5862    2.6897    0.0000 C   0  0
   -2.0586    1.8724    0.0000 N   0  0
   -1.1138    2.9621    0.0000 N   0  0
   -1.7517    1.2207    0.0000 C   0  0  1  0  0  0
   -1.5793    0.7069    0.0000 C   0  0  1  0  0  0
   -0.7138    0.2724    0.0000 O   0  0
   -2.0586    2.9586    0.0000 C   0  0
   -2.5241    2.1483    0.0000 C   0  0
   -2.2552    1.3793    0.0000 C   0  0
   -1.8552    0.3207    0.0000 O   0  0
   -2.5241    2.6897    0.0000 N   0  0
   -2.0586    3.4966    0.0000 N   0  0
   -2.9897    1.0310    0.0000 O   0  0
   -2.4276    0.3241    0.0000 P   0  0
   -3.8483    1.0207    0.0000 P   0  0
   -2.3862    0.8379    0.0000 O   0  0
   -2.9552    0.3138    0.0000 O   0  0
   -2.4310   -0.2138    0.0000 O   0  0
   -3.8483   -0.1172    0.0000 O   0  0
   -3.8448    1.5655    0.0000 O   0  0
   -4.3897    1.0310    0.0000 O   0  0
   -3.8448   -1.2138    0.0000 P   0  0
   -3.2862   -1.2034    0.0000 O   0  0
   -3.8552   -1.8483    0.0000 O   0  0
   -4.3862   -1.2034    0.0000 O   0  0
   -2.8207   -0.9345    0.0000 C   0  0
   -2.3552   -1.2034    0.0000 C   0  0
   -1.8897   -0.9345    0.0000 C   0  0
   -2.3448   -1.6828    0.0000 C   0  0
   -2.3655   -0.6483    0.0000 C   0  0
   -1.4241   -1.2034    0.0000 C   0  0
   -1.8897   -0.3966    0.0000 O   0  0
   -0.9586   -0.9345    0.0000 N   0  0
   -1.4241   -1.7414    0.0000 O   0  0
   -0.4931   -1.2034    0.0000 C   0  0
   -0.0276   -0.9345    0.0000 C   0  0
    0.4379   -1.2034    0.0000 C   0  0
    0.9034   -0.9345    0.0000 N   0  0
    0.4379   -1.7414    0.0000 O   0  0
    1.3690   -1.2034    0.0000 C   0  0
    1.8345   -0.9345    0.0000 C   0  0
    2.3000   -1.2069    0.0000 S   0  0
    2.7655   -0.9379    0.0000 C   0  0
    3.2310   -1.2069    0.0000 C   0  0
    2.7655   -0.4000    0.0000 O   0  0
    3.6966   -0.9379    0.0000 C   0  0
    4.1621   -1.2069    0.0000 C   0  0
    3.6966   -0.4000    0.0000 C   0  0
    4.6276   -0.9379    0.0000 C   0  0
    5.0931   -1.2069    0.0000 C   0  0
    5.5586   -0.9379    0.0000 C   0  0
    6.0241   -1.2069    0.0000 C   0  0
    5.5586   -0.4000    0.0000 C   0  0
    6.4897   -0.9379    0.0000 C   0  0
    6.9552   -1.2069    0.0000 C   0  0
    7.4207   -0.9379    0.0000 C   0  0
    7.8862   -1.2069    0.0000 C   0  0
    7.4207   -0.4000    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02030

> <Synonyms>
Farnesoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Farnesoyl-CoA

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)\C)\C)C

> <MMDid>
1768

> <Molecular_Formula>
C36H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.28228

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   47.4205  -30.1658    0.0000 C   0  0  1  0  0  0
   47.4205  -28.7712    0.0000 C   0  0  1  0  0  0
   48.6058  -28.0740    0.0000 C   0  0
   49.8608  -28.7712    0.0000 O   0  0
   49.8608  -30.1658    0.0000 C   0  0  1  0  0  0
   48.6058  -30.8630    0.0000 C   0  0  2  0  0  0
   51.0462  -30.8630    0.0000 O   0  0
   52.2316  -30.1658    0.0000 C   0  0  2  0  0  0
   52.2316  -28.7712    0.0000 C   0  0  2  0  0  0
   53.4866  -28.0740    0.0000 C   0  0  1  0  0  0
   54.6721  -28.7712    0.0000 C   0  0  2  0  0  0
   54.6721  -30.1658    0.0000 C   0  0
   53.4866  -30.8630    0.0000 C   0  0  1  0  0  0
   53.5038  -26.6797    0.0000 O   0  0
   48.5887  -32.2576    0.0000 O   0  0
   46.2099  -28.0789    0.0000 C   0  0
   47.4205  -27.3767    0.0000 O   0  0
   46.2099  -30.8581    0.0000 N   0  0
   45.0262  -30.1680    0.0000 C   0  0
   51.0297  -28.0641    0.0000 O   0  0
   55.8826  -28.0789    0.0000 N   0  0
   53.5038  -32.2576    0.0000 N   0  0
   54.7069  -26.0045    0.0000 C   0  0  1  0  0  0
   55.9214  -26.7261    0.0000 O   0  0
   57.2773  -26.0440    0.0000 C   0  0  1  0  0  0
   57.2252  -24.6497    0.0000 C   0  0
   55.9408  -23.9280    0.0000 C   0  0
   54.7247  -24.6101    0.0000 C   0  0  1  0  0  0
   53.5289  -23.8995    0.0000 N   0  0
   58.4546  -26.7397    0.0000 C   0  0  1  0  0  0
   59.6624  -26.0585    0.0000 C   0  0
   58.4404  -28.1325    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 10 14  1  6
  6 15  1  6
  2 16  1  6
  2 17  1  1
  1 18  1  1
 18 19  1  0
  9 20  1  1
 11 21  1  1
 13 22  1  1
 23 14  1  6
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 28 29  1  6
 25 30  1  0
 30 31  1  1
 30 32  1  0
M  END
> <Source_Id>
C02033

> <Synonyms>
Gentamicin C2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentamicin C2

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H](C)N)[C@@H]2O)OC[C@]1(C)O

> <MMDid>
1769

> <Molecular_Formula>
C20H41N5O7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.3006

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    4.7095  -12.1201    0.0000 C   0  0
    4.7095  -11.3406    0.0000 C   0  0
    4.0301  -12.5120    0.0000 C   0  0  2  0  0  0
    5.3924  -12.5120    0.0000 C   0  0
    4.7060  -12.8900    0.0000 C   0  0
    3.3540  -11.3406    0.0000 C   0  0  1  0  0  0
    5.3855  -10.9419    0.0000 C   0  0
    3.3540  -12.1201    0.0000 C   0  0
    4.0301  -13.2852    0.0000 C   0  0
    6.0753  -12.1201    0.0000 C   0  0  2  0  0  0
    6.0719  -12.8900    0.0000 C   0  0
    2.6746  -10.9523    0.0000 C   0  0
    6.0684  -11.3337    0.0000 C   0  0
    2.6746  -12.5154    0.0000 C   0  0
    2.0055  -11.3406    0.0000 C   0  0
    2.0055  -12.1201    0.0000 C   0  0
    2.8684  -13.2611    0.0000 C   0  0
    2.2793  -13.1810    0.0000 C   0  0
    6.8409  -12.1201    0.0000 O   0  0
    3.3458  -10.4833    0.0000 C   0  0
    4.0770  -10.0513    0.0000 O   0  0
    1.5083  -13.1792    0.0000 O   0  0
    2.4792  -13.9208    0.0000 O   0  0
    3.4833  -13.8250    0.0000 O   0  0
    4.5708  -13.8250    0.0000 O   0  0
    6.6708  -13.4875    0.0000 C   0  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
  6  8  1  0
 10 11  1  0
 10 13  1  0
 15 16  1  0
 10 19  1  6
  6 20  1  6
  1  2  1  0
 20 21  2  0
  1  3  1  0
 18 22  2  0
  1  4  1  0
 18 23  1  0
  1  5  1  0
  9 24  2  0
  2  6  1  0
  9 25  1  0
  2  7  1  0
 11 26  2  0
M  END
> <Source_Id>
C02034
LMPR0104170003

> <Synonyms>
Gibberellin A19
 Gibberellin 19
LMPR0104170003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A19

> <Canonical_Smiles>
CC1(CCC[C@@]2(C=O)C3CC[C@]4(O)CC3(CC4=C)[C@H](C12)C(=O)O)C(=O)O

> <MMDid>
1770

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    5.1683  -12.1327    0.0000 C   0  0  1  0  0  0
    5.1683  -11.3615    0.0000 C   0  0  2  0  0  0
    4.5048  -12.5204    0.0000 C   0  0  2  0  0  0
    5.8387  -12.5204    0.0000 C   0  0
    5.1649  -12.8900    0.0000 C   0  0
    3.8337  -11.3615    0.0000 C   0  0  1  0  0  0
    5.8318  -10.9712    0.0000 C   0  0
    3.8337  -12.1327    0.0000 C   0  0  1  0  0  0
    4.5014  -13.2769    0.0000 C   0  0
    6.5133  -12.1361    0.0000 C   0  0  2  0  0  0
    6.5098  -12.8900    0.0000 C   0  0
    3.1667  -10.9816    0.0000 C   0  0
    3.8303  -10.6015    0.0000 O   0  0
    6.5098  -11.3581    0.0000 C   0  0
    3.1667  -12.5238    0.0000 C   0  0  2  0  0  0
    2.5059  -11.3615    0.0000 C   0  0
    2.5059  -12.1327    0.0000 C   0  0
    7.1001  -13.4791    0.0000 C   0  0
    5.1542  -13.6541    0.0000 O   0  0
    3.8417  -13.6541    0.0000 O   0  0
    3.1626  -13.2874    0.0000 C   0  0
    2.9542  -11.6499    0.0000 C   0  0
    3.4209  -11.6499    0.0000 O   0  0
    7.2875  -12.1333    0.0000 O   0  0
  8  3  1  6
  3  9  1  1
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  8 15  1  0
 12 16  1  0
 15 17  1  0
  6  8  1  0
 10 11  1  1
 10 14  1  0
 16 17  1  0
 11 18  2  0
  1  2  1  0
  9 19  1  0
  1  3  1  0
  9 20  2  0
  1  4  1  0
 15 21  1  1
  1  5  1  1
 15 22  1  6
 22 13  1  0
  2  6  1  0
 22 23  2  0
  2  7  1  6
 10 24  1  0
M  END
> <Source_Id>
C02035
LMPR0104170004

> <Synonyms>
Gibberellin A20
 Gibberellin 20
LMPR0104170004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A20

> <Canonical_Smiles>
C[C@]12CCC[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
1771

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   14.5313  -14.1588    0.0000 C   0  0
   16.3904  -14.9015    0.0000 N   0  0
   13.3739  -14.5676    0.0000 C   0  0
   14.5313  -12.9381    0.0000 O   0  0
   17.5132  -14.2336    0.0000 C   0  0
   13.3680  -16.2726    0.0000 N   0  0
   18.6014  -14.7691    0.0000 C   0  0
   18.6072  -16.3532    0.0000 O   0  0
   19.6493  -14.1414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C02037

> <Synonyms>
Glycylglycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycylglycine

> <Canonical_Smiles>
NCC(=O)NCC(=O)O

> <MMDid>
1772

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   16.5372  -14.5178    0.0000 C   0  0
   16.5372  -15.8333    0.0000 C   0  0
   15.3951  -13.8720    0.0000 C   0  0
   18.8154  -14.5178    0.0000 C   0  0
   15.3951  -16.4971    0.0000 C   0  0
   17.6733  -16.4971    0.0000 N   0  0
   14.2709  -14.5178    0.0000 C   0  0
   15.3951  -12.5685    0.0000 O   0  0
   18.8154  -15.8333    0.0000 C   0  0
   14.2709  -15.8333    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C02040

> <Synonyms>
Hydroxyindole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxyindole

> <Canonical_Smiles>
Oc1cccc2[nH]ccc12

> <MMDid>
1773

> <Molecular_Formula>
C8H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.052764

$$$$

  SciTegic01210910582D

 69 71  0  0  1  0            999 V2000
   -0.7759    2.9552    0.0000 N   0  0
   -1.0379    1.8552    0.0000 C   0  0  2  0  0  0
   -1.8828    2.9552    0.0000 C   0  0
   -0.7724    3.5966    0.0000 C   0  0
   -1.5621    2.2345    0.0000 O   0  0
   -1.2310    1.2586    0.0000 C   0  0  1  0  0  0
   -1.8828    3.5966    0.0000 C   0  0
   -2.4379    2.6310    0.0000 N   0  0
   -1.3276    3.9207    0.0000 N   0  0
   -2.0793    1.8655    0.0000 C   0  0  1  0  0  0
   -1.8759    1.2586    0.0000 C   0  0  1  0  0  0
   -0.8552    0.7483    0.0000 O   0  0
   -2.4379    3.9138    0.0000 C   0  0
   -2.9897    2.9552    0.0000 C   0  0
   -2.6724    2.0517    0.0000 C   0  0
   -2.2000    0.8034    0.0000 O   0  0
   -2.9897    3.5966    0.0000 N   0  0
   -2.4414    4.5483    0.0000 N   0  0
   -3.5379    1.6414    0.0000 O   0  0
   -2.8759    0.8103    0.0000 P   0  0
   -4.5483    1.6276    0.0000 P   0  0
   -2.8276    1.4103    0.0000 O   0  0
   -3.4966    0.7931    0.0000 O   0  0
   -2.8793    0.1724    0.0000 O   0  0
   -4.5517    0.2862    0.0000 O   0  0
   -4.5448    2.2690    0.0000 O   0  0
   -5.1862    1.6414    0.0000 O   0  0
   -4.5448   -1.0035    0.0000 P   0  0
   -3.8862   -0.9931    0.0000 O   0  0
   -4.5586   -1.7552    0.0000 O   0  0
   -5.1828   -0.9931    0.0000 O   0  0
   -3.3414   -0.6759    0.0000 C   0  0
   -2.7897   -0.9931    0.0000 C   0  0
   -2.2414   -0.6759    0.0000 C   0  0
   -2.7793   -1.5828    0.0000 C   0  0
   -2.8034   -0.3379    0.0000 C   0  0
   -1.6931   -0.9931    0.0000 C   0  0
   -2.2414   -0.0414    0.0000 O   0  0
   -1.1448   -0.6759    0.0000 N   0  0
   -1.6931   -1.6276    0.0000 O   0  0
   -0.5966   -0.9931    0.0000 C   0  0
   -0.0448   -0.6759    0.0000 C   0  0
    0.5034   -0.9931    0.0000 C   0  0
    1.0517   -0.6759    0.0000 N   0  0
    0.5034   -1.6276    0.0000 O   0  0
    1.6000   -0.9931    0.0000 C   0  0
    2.1483   -0.6759    0.0000 C   0  0
    2.6966   -0.9931    0.0000 S   0  0
    3.2448   -0.6759    0.0000 C   0  0
    3.7931   -0.9931    0.0000 C   0  0
    3.2448   -0.0414    0.0000 O   0  0
    4.3414   -0.6759    0.0000 C   0  0
    4.8931   -0.9931    0.0000 C   0  0
    5.4414   -0.6759    0.0000 C   0  0
    5.9897   -0.9931    0.0000 C   0  0
    6.5379   -0.6759    0.0000 C   0  0
    7.0862   -0.9931    0.0000 C   0  0
    7.0897   -1.6276    0.0000 C   0  0
    6.5414   -1.9448    0.0000 C   0  0
    6.5483   -2.5759    0.0000 C   0  0
    6.0000   -2.8966    0.0000 C   0  0
    5.4483   -2.5828    0.0000 C   0  0
    4.8931   -2.8897    0.0000 C   0  0
    4.3483   -2.5655    0.0000 C   0  0
    3.7966   -2.8724    0.0000 C   0  0
    3.2517   -2.5448    0.0000 C   0  0
    2.6966   -2.8552    0.0000 C   0  0
    2.1552   -2.5276    0.0000 C   0  0
    1.6000   -2.8345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02041

> <Synonyms>
Eicosanoyl-CoA
 Icosanoyl-CoA
 Arachidoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eicosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1774

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   14.3069  -14.9828    0.0000 C   0  0
   16.6376  -14.9828    0.0000 C   0  0
   14.3069  -16.3285    0.0000 C   0  0
   13.1385  -14.3159    0.0000 C   0  0
   17.5735  -14.0406    0.0000 C   0  0
   16.6376  -16.3285    0.0000 C   0  0
   15.4692  -17.0014    0.0000 N   0  0
   13.1385  -17.0076    0.0000 C   0  0
   11.9884  -14.9828    0.0000 C   0  0
   18.8643  -14.3831    0.0000 C   0  0
   11.9884  -16.3285    0.0000 C   0  0
   19.8003  -13.4474    0.0000 C   0  0
   19.2069  -15.7379    0.0000 O   0  0
   21.0848  -13.7959    0.0000 O   0  0
   19.4515  -12.1626    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C02043
HMDB00671

> <Synonyms>
Indolelactate
Indolelactic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Indolelactate

> <Canonical_Smiles>
OC(Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
1775

> <Molecular_Formula>
C11H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.073894

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   20.1138  -19.1608    0.0000 C   0  0
   20.4419  -17.9891    0.0000 C   0  0
   21.2855  -18.8796    0.0000 C   0  0  2  0  0  0
   21.6136  -17.7079    0.0000 C   0  0  1  0  0  0
   20.3482  -16.3956    0.0000 N   0  0
   23.1602  -18.8796    0.0000 C   0  0
   22.8790  -17.7079    0.0000 C   0  0
   24.1913  -19.4420    0.0000 C   0  0  2  0  0  0
   25.2693  -20.3325    0.0000 O   0  0
   26.4879  -20.3325    0.0000 C   0  0
   27.0972  -19.2545    0.0000 C   0  0  1  0  0  0
   27.0972  -21.4573    0.0000 O   0  0
   28.3158  -19.2545    0.0000 C   0  0
   26.4879  -18.2234    0.0000 C   0  0
   27.0972  -17.1455    0.0000 O   0  0
   29.0220  -20.4782    0.0000 C   0  0
   30.4220  -20.4785    0.0000 C   0  0
   31.1222  -19.2662    0.0000 C   0  0
   30.4161  -18.0425    0.0000 C   0  0
   29.0161  -18.0422    0.0000 C   0  0
   19.5991  -15.2114    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  6
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
M  END
> <Source_Id>
C02046

> <Synonyms>
L-Hyoscyamine
 L-Tropine tropate
 Daturine
 Duboisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Hyoscyamine

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3

> <MMDid>
1776

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   17.9219  -13.8366    0.0000 C   0  0  1  0  0  0
   17.9473  -15.3850    0.0000 O   0  0
   16.7351  -13.1386    0.0000 C   0  0  1  0  0  0
   19.1274  -13.1386    0.0000 C   0  0  2  0  0  0
   16.3924  -16.0260    0.0000 C   0  0  2  0  0  0
   16.7351  -11.7742    0.0000 C   0  0  2  0  0  0
   15.5485  -13.8366    0.0000 O   0  0
   19.1274  -11.7742    0.0000 C   0  0
   20.3269  -13.8366    0.0000 O   0  0
   15.1869  -15.3278    0.0000 O   0  0
   16.3924  -17.3966    0.0000 C   0  0  1  0  0  0
   17.9219  -11.0762    0.0000 O   0  0
   15.5358  -11.0825    0.0000 C   0  0
   20.3269  -11.0762    0.0000 O   0  0
   14.0001  -16.0260    0.0000 C   0  0  1  0  0  0
   15.1869  -18.0946    0.0000 C   0  0  2  0  0  0
   17.5855  -18.0946    0.0000 O   0  0
   15.5358   -9.7056    0.0000 O   0  0
   14.0001  -17.3966    0.0000 C   0  0  2  0  0  0
   12.8008  -15.3405    0.0000 C   0  0
   15.1869  -19.4717    0.0000 O   0  0
   12.8071  -18.0946    0.0000 O   0  0
   12.7945  -13.9571    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  6
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  8 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  1
 19 22  1  6
 20 23  1  0
  8 12  1  0
 16 19  1  0
M  END
> <Source_Id>
C02048

> <Synonyms>
Laminaribiose
 Laminariaceae
 3-beta-D-Glucosyl-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laminaribiose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1777

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 67 69  0  0  1  0            999 V2000
   -0.9966    1.8897    0.0000 N   0  0
   -1.1897    1.0793    0.0000 C   0  0  2  0  0  0
   -1.8103    1.8897    0.0000 C   0  0
   -0.9966    2.3586    0.0000 C   0  0
   -1.5759    1.3586    0.0000 O   0  0
   -1.3310    0.6414    0.0000 C   0  0  1  0  0  0
   -1.8103    2.3586    0.0000 C   0  0
   -2.2207    1.6517    0.0000 N   0  0
   -1.4034    2.5966    0.0000 N   0  0
   -1.9552    1.0862    0.0000 C   0  0  1  0  0  0
   -1.8069    0.6414    0.0000 C   0  0  1  0  0  0
   -1.0586    0.2655    0.0000 O   0  0
   -2.2207    2.5897    0.0000 C   0  0
   -2.6207    1.8897    0.0000 C   0  0
   -2.3897    1.2241    0.0000 C   0  0
   -2.0448    0.3103    0.0000 O   0  0
   -2.6207    2.3586    0.0000 N   0  0
   -2.2207    3.0552    0.0000 N   0  0
   -3.0276    0.9241    0.0000 O   0  0
   -2.5414    0.3138    0.0000 P   0  0
   -3.7690    0.9138    0.0000 P   0  0
   -2.5035    0.7552    0.0000 O   0  0
   -2.9966    0.3000    0.0000 O   0  0
   -2.5448   -0.1552    0.0000 O   0  0
   -3.7690   -0.0690    0.0000 O   0  0
   -3.7655    1.3862    0.0000 O   0  0
   -4.2379    0.9241    0.0000 O   0  0
   -3.7655   -1.0172    0.0000 P   0  0
   -3.2828   -1.0103    0.0000 O   0  0
   -3.7759   -1.5690    0.0000 O   0  0
   -4.2345   -1.0103    0.0000 O   0  0
   -2.8793   -0.7759    0.0000 C   0  0
   -2.4759   -1.0103    0.0000 C   0  0
   -2.0759   -0.7759    0.0000 C   0  0
   -2.4690   -1.4414    0.0000 C   0  0
   -2.4862   -0.5276    0.0000 C   0  0
   -1.6724   -1.0103    0.0000 C   0  0
   -2.0759   -0.3138    0.0000 O   0  0
   -1.2690   -0.7759    0.0000 N   0  0
   -1.6724   -1.4759    0.0000 O   0  0
   -0.8655   -1.0103    0.0000 C   0  0
   -0.4621   -0.7759    0.0000 C   0  0
   -0.0586   -1.0103    0.0000 C   0  0
    0.3414   -0.7759    0.0000 N   0  0
   -0.0586   -1.4759    0.0000 O   0  0
    0.7448   -1.0103    0.0000 C   0  0
    1.1483   -0.7759    0.0000 C   0  0
    1.5517   -1.0069    0.0000 S   0  0
    1.9448   -0.7586    0.0000 C   0  0
    2.3552   -0.9759    0.0000 C   0  0
    1.9276   -0.2931    0.0000 O   0  0
    2.7483   -0.7276    0.0000 C   0  0
    3.1621   -0.9414    0.0000 C   0  0
    3.5552   -0.6931    0.0000 C   0  0
    3.9655   -0.9103    0.0000 C   0  0
    4.3862   -0.6448    0.0000 C   0  0
    4.7172   -0.9759    0.0000 C   0  0
    4.9448   -0.5759    0.0000 C   0  0
    5.4103   -0.5759    0.0000 C   0  0
    5.6414   -0.9793    0.0000 C   0  0
    5.8724   -0.5759    0.0000 C   0  0
    6.3379   -0.5759    0.0000 C   0  0
    6.5103   -0.9966    0.0000 C   0  0
    6.8310   -0.5759    0.0000 C   0  0
    7.2345   -0.8103    0.0000 C   0  0
    7.6379   -0.5759    0.0000 C   0  0
    8.0379   -0.8103    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02050

> <Synonyms>
Linoleoyl-CoA
 (9Z,12Z)-Octadecadienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linoleoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1778

> <Molecular_Formula>
C39H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.34488

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    0.9828    0.5138    0.0000 C   0  0  1  0  0  0
    0.9828    1.3138    0.0000 C   0  0  2  0  0  0
    0.2690    0.1000    0.0000 O   0  0
    1.6759    0.1172    0.0000 C   0  0  1  0  0  0
    1.6759    1.7172    0.0000 O   0  0
    0.2897    1.7138    0.0000 C   0  0
   -0.4448   -0.3103    0.0000 C   0  0  1  0  0  0
    2.3724    0.5138    0.0000 C   0  0  2  0  0  0
    1.6759   -0.6828    0.0000 O   0  0
    2.3724    1.3138    0.0000 C   0  0  1  0  0  0
   -0.4103    1.2828    0.0000 O   0  0
   -1.1345    0.0966    0.0000 O   0  0
   -0.4448   -1.1069    0.0000 C   0  0  1  0  0  0
    3.0690    0.1172    0.0000 O   0  0
    3.0690    1.7172    0.0000 O   0  0
   -1.8310   -0.3103    0.0000 C   0  0  1  0  0  0
   -1.1345   -1.5069    0.0000 C   0  0  2  0  0  0
    0.2483   -1.5069    0.0000 O   0  0
    3.7552    2.1172    0.0000 C   0  0  2  0  0  0
   -1.8310   -1.1069    0.0000 C   0  0  2  0  0  0
   -2.5207    0.0931    0.0000 C   0  0
   -1.1345   -2.3069    0.0000 O   0  0
    3.7552    2.9172    0.0000 C   0  0  2  0  0  0
    4.4517    1.7172    0.0000 C   0  0  1  0  0  0
   -2.7862   -1.5345    0.0000 O   0  0
   -3.2103   -0.3655    0.0000 O   0  0
    4.4517    3.3207    0.0000 O   0  0
    3.0655    3.3172    0.0000 C   0  0
    5.1448    2.1172    0.0000 C   0  0  2  0  0  0
    4.4517    0.9207    0.0000 O   0  0
   -3.5483   -1.8828    0.0000 C   0  0  1  0  0  0
    5.1448    2.9172    0.0000 C   0  0  3  0  0  0
    2.3690    2.9172    0.0000 O   0  0
    5.8345    1.7172    0.0000 O   0  0
   -4.2414   -1.4793    0.0000 O   0  0
   -3.5483   -2.6828    0.0000 C   0  0  1  0  0  0
    5.9035    3.2655    0.0000 O   0  0
   -4.9379   -1.8828    0.0000 C   0  0  1  0  0  0
   -4.2414   -3.0828    0.0000 C   0  0  2  0  0  0
   -2.8552   -3.0828    0.0000 O   0  0
   -4.9379   -2.6828    0.0000 C   0  0  2  0  0  0
   -5.6276   -1.4828    0.0000 C   0  0
   -4.2414   -3.8828    0.0000 O   0  0
   -5.6241   -3.0828    0.0000 O   0  0
   -6.3172   -1.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 31 25  1  6
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  4
 35 38  1  0
 36 39  1  0
 36 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  6
 42 45  1  0
  8 10  1  0
 17 20  1  0
 29 32  1  0
 39 41  1  0
M  END
> <Source_Id>
C02052
HMDB01296

> <Synonyms>
Maltotetraose
Maltotetraose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Maltotetraose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1779

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   25.7713  -19.2102    0.0000 C   0  0
   25.7713  -20.6151    0.0000 C   0  0
   26.9880  -21.3176    0.0000 C   0  0
   28.2047  -20.6151    0.0000 C   0  0
   28.2047  -19.2102    0.0000 C   0  0
   26.9880  -18.5078    0.0000 C   0  0
   24.5547  -18.5078    0.0000 C   0  0
   23.3550  -19.2006    0.0000 C   0  0
   22.1634  -18.5127    0.0000 C   0  0
   20.9680  -19.2031    0.0000 O   0  0
   22.1632  -17.1031    0.0000 O   0  0
   23.3549  -20.6148    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
M  END
> <Source_Id>
C02057
PHE
DB02556

> <Synonyms>
Phenylalanine
 alpha-Amino-beta-phenylpropionic acid
L-phenylalanine
D-Phenylalanine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phenylalanine

> <Canonical_Smiles>
NC(Cc1ccccc1)C(=O)O

> <MMDid>
1780

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
   14.9064  -19.9180    0.0000 C   0  0
   14.9064  -18.5158    0.0000 C   0  0
   16.1382  -20.6258    0.0000 C   0  0
   13.6948  -20.6325    0.0000 C   0  0
   16.1246  -17.8012    0.0000 C   0  0
   13.6948  -17.8285    0.0000 C   0  0
   17.3634  -19.9247    0.0000 C   0  0
   16.2015  -22.0210    0.0000 O   0  0
   12.4900  -19.9180    0.0000 C   0  0
   17.3566  -18.5091    0.0000 C   0  0
   16.1246  -16.4127    0.0000 O   0  0
   12.4900  -18.5158    0.0000 C   0  0
   18.5749  -20.6258    0.0000 C   0  0
   18.5613  -17.8080    0.0000 C   0  0
   19.7864  -19.9247    0.0000 C   0  0
   20.9910  -20.6189    0.0000 C   0  0
   22.2025  -19.9180    0.0000 C   0  0
   20.9979  -22.0141    0.0000 C   0  0
   23.4140  -20.6189    0.0000 C   0  0
   24.6256  -19.9180    0.0000 C   0  0
   25.8304  -20.6121    0.0000 C   0  0
   27.0417  -19.9110    0.0000 C   0  0
   25.8371  -22.0074    0.0000 C   0  0
   28.2532  -20.6121    0.0000 C   0  0
   29.4647  -19.9110    0.0000 C   0  0
   30.6695  -20.6054    0.0000 C   0  0
   31.8811  -19.9043    0.0000 C   0  0
   30.6763  -22.0074    0.0000 C   0  0
   33.0926  -20.6054    0.0000 C   0  0
   34.3041  -19.9043    0.0000 C   0  0
   35.5087  -20.5985    0.0000 C   0  0
   36.7202  -19.9043    0.0000 C   0  0
   35.5154  -22.0007    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C02059
HMDB03555
C01628
D00148

> <Synonyms>
Phylloquinone
 Vitamin K1
 Phytonadione
 2-Methyl-3-phytyl-1,4-naphthoquinone
Vitamin K
Vitamin K
Phytonadione (JP15/USP)
 Phytomenadione (INN)
 Mephyton (TN)
 Vitamin K1 (TN)

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Phylloquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C

> <MMDid>
1781

> <Molecular_Formula>
C31H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.34978

$$$$

  SciTegic01210910582D

 69 71  0  0  1  0            999 V2000
   -1.1276    1.9448    0.0000 N   0  0
   -1.3207    1.1345    0.0000 C   0  0  2  0  0  0
   -1.9448    1.9448    0.0000 C   0  0
   -1.1276    2.4172    0.0000 C   0  0
   -1.7103    1.4138    0.0000 O   0  0
   -1.4621    0.6931    0.0000 C   0  0  1  0  0  0
   -1.9448    2.4172    0.0000 C   0  0
   -2.3552    1.7069    0.0000 N   0  0
   -1.5379    2.6552    0.0000 N   0  0
   -2.0897    1.1379    0.0000 C   0  0  1  0  0  0
   -1.9414    0.6931    0.0000 C   0  0  1  0  0  0
   -1.1897    0.3138    0.0000 O   0  0
   -2.3552    2.6517    0.0000 C   0  0
   -2.7621    1.9448    0.0000 C   0  0
   -2.5276    1.2759    0.0000 C   0  0
   -2.1793    0.3586    0.0000 O   0  0
   -2.7621    2.4172    0.0000 N   0  0
   -2.3586    3.1207    0.0000 N   0  0
   -3.1655    0.9759    0.0000 O   0  0
   -2.6793    0.3621    0.0000 P   0  0
   -3.9138    0.9655    0.0000 P   0  0
   -2.6414    0.8069    0.0000 O   0  0
   -3.1345    0.3483    0.0000 O   0  0
   -2.6828   -0.1103    0.0000 O   0  0
   -3.9138   -0.0241    0.0000 O   0  0
   -3.9103    1.4379    0.0000 O   0  0
   -4.3828    0.9759    0.0000 O   0  0
   -3.9103   -0.9759    0.0000 P   0  0
   -3.4241   -0.9690    0.0000 O   0  0
   -3.9207   -1.5310    0.0000 O   0  0
   -4.3793   -0.9690    0.0000 O   0  0
   -3.0207   -0.7345    0.0000 C   0  0
   -2.6138   -0.9690    0.0000 C   0  0
   -2.2103   -0.7345    0.0000 C   0  0
   -2.6103   -1.4034    0.0000 C   0  0
   -2.6241   -0.4862    0.0000 C   0  0
   -1.8069   -0.9690    0.0000 C   0  0
   -2.2103   -0.2655    0.0000 O   0  0
   -1.4000   -0.7345    0.0000 N   0  0
   -1.8069   -1.4345    0.0000 O   0  0
   -0.9966   -0.9690    0.0000 C   0  0
   -0.5897   -0.7345    0.0000 C   0  0
   -0.1862   -0.9690    0.0000 C   0  0
    0.2207   -0.7345    0.0000 N   0  0
   -0.1862   -1.4345    0.0000 O   0  0
    0.6241   -0.9690    0.0000 C   0  0
    1.0310   -0.7345    0.0000 C   0  0
    1.4138   -0.9931    0.0000 S   0  0
    1.8276   -0.7793    0.0000 C   0  0
    2.2207   -1.0310    0.0000 C   0  0
    1.8207   -0.2759    0.0000 O   0  0
    2.6276   -0.8000    0.0000 C   0  0  2  0  0  0
    3.0310   -1.0345    0.0000 C   0  0
    2.6276   -0.3345    0.0000 C   0  0
    3.4379   -0.8000    0.0000 C   0  0
    3.8414   -1.0345    0.0000 C   0  0
    4.2483   -0.8000    0.0000 C   0  0  1  0  0  0
    4.6517   -1.0345    0.0000 C   0  0
    4.2483   -0.3345    0.0000 C   0  0
    5.0586   -0.8000    0.0000 C   0  0
    5.4621   -1.0345    0.0000 C   0  0
    5.8655   -0.8000    0.0000 C   0  0  1  0  0  0
    6.2724   -1.0345    0.0000 C   0  0
    5.8655   -0.3345    0.0000 C   0  0
    6.6759   -0.8000    0.0000 C   0  0
    7.0828   -1.0345    0.0000 C   0  0
    7.4862   -0.8000    0.0000 C   0  0
    7.8931   -1.0345    0.0000 C   0  0
    7.4862   -0.3345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  1
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  6
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  6
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02060
HMDB01359

> <Synonyms>
Phytanoyl-CoA
Phytanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1782

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   -2.7724    0.0897    0.0000 C   0  0
   -3.4966   -0.3379    0.0000 C   0  0
   -2.7724    0.9207    0.0000 C   0  0
   -2.0586   -0.3172    0.0000 C   0  0
   -4.2103    0.0897    0.0000 C   0  0
   -3.5000   -1.1586    0.0000 O   0  0
   -3.4966    1.3345    0.0000 C   0  0
   -1.3483    0.0966    0.0000 C   0  0
   -4.2103    0.9207    0.0000 C   0  0
   -4.9276   -0.3172    0.0000 C   0  0
   -3.5000    2.1621    0.0000 O   0  0
   -0.6276   -0.3172    0.0000 C   0  0
   -4.9276    1.3345    0.0000 C   0  0
    0.0828    0.0966    0.0000 C   0  0
   -0.6241   -1.1448    0.0000 C   0  0
    0.8552   -0.3172    0.0000 C   0  0
    1.5690    0.0966    0.0000 C   0  0
    2.2793   -0.3103    0.0000 C   0  0
    3.0000    0.1000    0.0000 C   0  0
    2.2828   -1.1379    0.0000 C   0  0
    3.8172   -0.3103    0.0000 C   0  0
    4.5310    0.1034    0.0000 C   0  0
    5.2517   -0.3034    0.0000 C   0  0
    5.9621    0.1069    0.0000 C   0  0
    5.2517   -1.1310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  16  17  18  19  20
M  SBL   1  2  15  20
M  SDI   1  4    0.4517   -0.5103    0.4517    0.3172
M  SDI   1  4    3.3621    0.3276    3.3621   -0.5034
M  END
> <Source_Id>
C02061

> <Synonyms>
Plastoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plastoquinone

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC1=CC(=O)C(=C(C)C1=O)C)\C)\C)C

> <MMDid>
1783

> <Molecular_Formula>
C23H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.24023

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   -2.4448    0.3276    0.0000 C   0  0  2  0  0  0
   -2.4448   -0.4966    0.0000 C   0  0  2  0  0  0
   -3.2276    0.5793    0.0000 C   0  0
   -1.7414    0.7379    0.0000 C   0  0
   -3.2310   -0.7448    0.0000 C   0  0
   -1.7414   -0.9138    0.0000 C   0  0
   -3.7103   -0.0759    0.0000 C   0  0
   -1.0241    0.3276    0.0000 C   0  0
   -1.0241   -0.4966    0.0000 C   0  0
   -0.3103    0.7517    0.0000 C   0  0
   -0.3034   -0.9103    0.0000 C   0  0
    0.4103    0.3379    0.0000 C   0  0
    0.4172   -0.5000    0.0000 C   0  0
    1.1310    0.7655    0.0000 C   0  0
    1.1517   -0.9138    0.0000 C   0  0
    1.8621    0.3517    0.0000 C   0  0
    1.8724   -0.4655    0.0000 C   0  0
    2.5655    0.7655    0.0000 C   0  0
    2.6172   -0.9034    0.0000 C   0  0
    3.2759    0.3621    0.0000 O   0  0
    2.5586    1.5828    0.0000 O   0  0
    3.3448   -0.4724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
  5  7  1  0
M  END
> <Source_Id>
C02064
LMFA03010000

> <Synonyms>
Prostanoic acid
LMFA03010000

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Prostanoic acid

> <Canonical_Smiles>
CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O

> <MMDid>
1784

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   16.6073  -16.6889    0.0000 C   0  0  2  0  0  0
   17.7166  -14.8912    0.0000 C   0  0
   15.5247  -15.9027    0.0000 O   0  0
   16.2141  -17.9287    0.0000 C   0  0  1  0  0  0
   18.8776  -14.2138    0.0000 C   0  0
   16.5796  -14.2138    0.0000 C   0  0
   14.4785  -16.6707    0.0000 C   0  0  1  0  0  0
   14.9017  -17.9287    0.0000 C   0  0  1  0  0  0
   16.9942  -18.9810    0.0000 O   0  0
   18.8776  -12.8834    0.0000 N   0  0
   20.0146  -14.8671    0.0000 O   0  0
   16.5796  -12.8834    0.0000 N   0  0
   13.2205  -16.2717    0.0000 C   0  0
   14.1337  -18.9990    0.0000 O   0  0
   17.7225  -12.2243    0.0000 C   0  0
   12.9362  -14.9895    0.0000 O   0  0
   17.7166  -11.0519    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C02067
HMDB00767

> <Synonyms>
Pseudouridine
Pseudouridine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pseudouridine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O

> <MMDid>
1785

> <Molecular_Formula>
C9H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.069538

$$$$

  SciTegic01210910582D

 57 62  0  0  1  0            999 V2000
    0.5034   -0.3000    0.0000 C   0  0  1  0  0  0
   -0.0655    0.1138    0.0000 O   0  0
    0.7828    0.3552    0.0000 N   0  0
    0.3069   -0.9552    0.0000 C   0  0  1  0  0  0
   -0.6241   -0.2897    0.0000 C   0  0  1  0  0  0
    0.3759    0.9345    0.0000 C   0  0
    1.4414    0.4655    0.0000 C   0  0
   -0.4034   -0.9552    0.0000 C   0  0  1  0  0  0
    0.7448   -1.5414    0.0000 O   0  0
   -1.3207   -0.0655    0.0000 C   0  0
    0.6483    1.5552    0.0000 N   0  0
   -0.2862    0.8690    0.0000 O   0  0
    1.7138    1.0862    0.0000 C   0  0
   -0.8345   -1.5517    0.0000 O   0  0
   -1.4759    0.9310    0.0000 O   0  0
    1.3138    1.6276    0.0000 C   0  0
   -0.8379   -2.2793    0.0000 P   0  0
   -2.1621    0.9276    0.0000 P   0  0
    1.5793    2.2379    0.0000 N   0  0
   -0.1034   -2.2793    0.0000 O   0  0
   -0.8414   -3.0172    0.0000 O   0  0
   -1.5690   -2.2793    0.0000 O   0  0
   -2.1552    1.6207    0.0000 O   0  0
   -2.1621    0.2414    0.0000 O   0  0
   -2.8483    0.9310    0.0000 O   0  0
    0.0448   -3.2793    0.0000 C   0  0
   -1.7483    2.1759    0.0000 C   0  0  2  0  0  0
    0.7448   -3.5103    0.0000 C   0  0  1  0  0  0
   -1.9655    2.8345    0.0000 C   0  0  2  0  0  0
   -1.0379    2.1759    0.0000 C   0  0  2  0  0  0
    1.3069   -3.1034    0.0000 O   0  0
    0.9586   -4.1724    0.0000 C   0  0  2  0  0  0
   -1.4103    3.2379    0.0000 O   0  0
   -2.6241    3.0414    0.0000 C   0  0
   -0.8379    2.8241    0.0000 C   0  0  1  0  0  0
   -0.6310    1.6207    0.0000 O   0  0
    1.8759   -3.5172    0.0000 C   0  0  2  0  0  0
    1.6724   -4.1724    0.0000 C   0  0  2  0  0  0
    0.5276   -4.7655    0.0000 O   0  0
   -3.1345    2.5793    0.0000 O   0  0
   -0.5621    3.4793    0.0000 N   0  0
    2.1517   -2.8621    0.0000 N   0  0
    2.0862   -4.7310    0.0000 O   0  0
   -0.9690    4.0552    0.0000 C   0  0
    0.1000    3.5897    0.0000 C   0  0
    1.7448   -2.2828    0.0000 C   0  0
    2.8103   -2.7517    0.0000 C   0  0
   -0.6931    4.6793    0.0000 N   0  0
   -1.6310    3.9931    0.0000 O   0  0
    0.3724    4.2069    0.0000 C   0  0
    2.0172   -1.6621    0.0000 N   0  0
    1.0793   -2.3517    0.0000 O   0  0
    3.0828   -2.1345    0.0000 C   0  0
   -0.0310    4.7483    0.0000 C   0  0
    2.6828   -1.5897    0.0000 C   0  0
    0.2379    5.3552    0.0000 N   0  0
    2.9483   -0.9793    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  6
 10 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  1  0
 27 23  1  6
 28 26  1  1
 27 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  1
 30 35  1  0
 30 36  1  6
 31 37  1  0
 32 38  1  0
 32 39  1  6
 34 40  1  0
 35 41  1  1
 37 42  1  1
 38 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  2  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 48 54  2  0
 51 55  2  0
 54 56  1  0
 55 57  1  0
  5  8  1  0
 13 16  1  0
 33 35  1  0
 37 38  1  0
 50 54  1  0
 53 55  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  16
M  SAL   1  5  17  19  20  21  22
M  SBL   1  2  14  25
M  SDI   1  4   -1.7793    0.3276   -1.0379    0.3276
M  SDI   1  4    0.3103   -2.8621   -0.4276   -2.8621
M  END
> <Source_Id>
C02072

> <Synonyms>
RNA (poly(C))

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
RNA (poly(C))

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)[C@@H](O)[C@H]2O

> <MMDid>
1786

> <Molecular_Formula>
C27H37N9O19P2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.1681

$$$$

  SciTegic01210910582D

 37 43  0  0  1  0            999 V2000
   10.4419   -6.1721    0.0000 C   0  0  2  0  0  0
   11.0309   -6.5167    0.0000 O   0  0
   10.4449   -5.4988    0.0000 C   0  0  1  0  0  0
   11.6196   -6.1845    0.0000 C   0  0  1  0  0  0
   11.0411   -5.1591    0.0000 C   0  0  2  0  0  0
    9.8627   -5.1467    0.0000 O   0  0
   11.6267   -5.5071    0.0000 C   0  0  2  0  0  0
   12.1990   -6.5290    0.0000 C   0  0
   11.0482   -4.4818    0.0000 O   0  0
   12.2091   -5.1714    0.0000 O   0  0
   12.7176   -6.0941    0.0000 O   0  0
    9.8473   -6.5110    0.0000 O   0  0
    6.6682   -7.1073    0.0000 C   0  0  1  0  0  0
    7.0948   -7.7138    0.0000 C   0  0
    5.9570   -7.3348    0.0000 C   0  0
    6.6613   -5.3370    0.0000 C   0  0  1  0  0  0
    6.9763   -6.4375    0.0000 C   0  0
    7.7681   -7.5581    0.0000 C   0  0  1  0  0  0
    6.6579   -8.3134    0.0000 N   0  0
    5.9536   -8.0797    0.0000 C   0  0
    5.3134   -6.9585    0.0000 C   0  0
    8.7811   -5.3370    0.0000 C   0  0
    6.1986   -4.7494    0.0000 O   0  0
    7.7143   -6.3624    0.0000 C   0  0  1  0  0  0
    8.1409   -6.9689    0.0000 N   0  0
    8.3581   -7.8902    0.0000 C   0  0
    5.3134   -8.4518    0.0000 C   0  0
    4.6669   -7.3348    0.0000 C   0  0
    8.7777   -7.3010    0.0000 C   0  0  1  0  0  0
    9.1637   -6.8096    0.0000 C   0  0  1  0  0  0
    4.6669   -8.0797    0.0000 C   0  0
    9.7529   -7.1859    0.0000 C   0  0
   10.4814   -7.3478    0.0000 C   0  0
   10.7012   -8.0625    0.0000 C   0  0
    5.5573   -4.3704    0.0000 C   0  0
    5.5619   -3.6246    0.0000 O   0  0
    4.9072   -4.7414    0.0000 C   0  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  6
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  1  6
 17 24  1  0
 18 25  1  0
 18 26  1  1
 20 27  1  0
 21 28  2  0
 29 22  1  6
 25 30  1  0
 27 31  2  0
 29 32  1  0
 30 12  1  6
 32 33  2  0
 33 34  1  0
 19 20  1  0
 24 22  1  1
 24 25  1  0
 26 29  1  0
 28 31  1  0
 30 32  1  0
  1 12  1  1
 23 35  1  0
  1  2  1  0
 35 36  2  0
  1  3  1  0
 35 37  1  0
M  END
> <Source_Id>
C02074

> <Synonyms>
Raucaffricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Raucaffricine

> <Canonical_Smiles>
C\C=C\1/[C@@H]2C[C@@H]3N([C@H]4C[C@]5([C@H](OC(=O)C)C24)C3=Nc6ccccc56)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
1787

> <Molecular_Formula>
C27H32N2O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.215868

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    0.6172    0.4759    0.0000 C   0  0  3  0  0  0
   -0.1000    0.8862    0.0000 O   0  0
    0.6172   -0.3552    0.0000 C   0  0  2  0  0  0
    1.3345    0.8862    0.0000 C   0  0
    1.3241    0.0621    0.0000 O   0  0
   -0.8207    0.4759    0.0000 C   0  0  1  0  0  0
   -0.1000   -0.7724    0.0000 C   0  0  1  0  0  0
    1.3345   -0.7690    0.0000 O   0  0
    2.0483    0.4724    0.0000 O   0  0
   -0.8207   -0.3552    0.0000 C   0  0  2  0  0  0
   -1.5379    0.8862    0.0000 C   0  0
   -0.1000   -1.6000    0.0000 O   0  0
   -1.5379   -0.7724    0.0000 O   0  0
   -2.2517    0.4724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  6
 10 13  1  6
 11 14  1  0
  7 10  1  0
M  END
> <Source_Id>
C02076

> <Synonyms>
Sedoheptulose
 altro-Heptulose
 Volemulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sedoheptulose

> <Canonical_Smiles>
OC[C@H]1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
1788

> <Molecular_Formula>
C7H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.073955

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   15.5733  -14.9046    0.0000 C   0  0
   16.6779  -15.5011    0.0000 N   0  0
   14.4745  -15.5011    0.0000 N   0  0
   15.5733  -13.7113    0.0000 O   0  0
   18.4109  -14.5173    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C02077
SEMICARBAZIDE

> <Synonyms>
Semicarbazide
 Carbamoylhydrazine
 Aminourea
 Hydrazinecarboxamide
semicarbazide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Semicarbazide

> <Canonical_Smiles>
NNC(=O)N

> <MMDid>
1789

> <Molecular_Formula>
CH5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.043262

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   17.7927  -15.1327    0.0000 C   0  0  1  0  0  0
   17.7927  -13.7328    0.0000 C   0  0  2  0  0  0
   16.5773  -15.8390    0.0000 C   0  0  2  0  0  0
   19.0145  -15.8327    0.0000 O   0  0
   19.0082  -13.0201    0.0000 O   0  0
   16.5773  -13.0392    0.0000 C   0  0  2  0  0  0
   15.3809  -15.1327    0.0000 C   0  0  2  0  0  0
   16.5773  -17.2263    0.0000 N   0  0
   20.3126  -15.2090    0.0000 C   0  0  2  0  0  0
   20.2999  -13.7264    0.0000 C   0  0  1  0  0  0
   15.3809  -13.7328    0.0000 C   0  0  1  0  0  0
   16.5773  -11.7983    0.0000 O   0  0
   14.1783  -15.8200    0.0000 O   0  0
   15.3747  -17.9135    0.0000 C   0  0
   21.5472  -15.8390    0.0000 C   0  0
   20.3063  -16.6536    0.0000 O   0  0
   21.5917  -12.9947    0.0000 O   0  0
   14.1848  -13.0392    0.0000 N   0  0
   22.7817  -15.1963    0.0000 C   0  0
   21.5599  -17.1563    0.0000 O   0  0
   22.7625  -13.6946    0.0000 C   0  0  1  0  0  0
   12.9819  -13.7328    0.0000 C   0  0
   23.9526  -12.9947    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
 10  5  1  6
  6 11  1  0
  6 12  1  6
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  6
  7 11  1  0
  9 10  1  0
 19 21  1  0
M  END
> <Source_Id>
C02078
DB00919

> <Synonyms>
Spectinomycin
Spectinomycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Spectinomycin

> <Canonical_Smiles>
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O

> <MMDid>
1790

> <Molecular_Formula>
C14H24N2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.158353

$$$$

  SciTegic01210910582D

 35 42  0  0  1  0            999 V2000
    0.3310    0.3552    0.0000 C   0  0
   -0.4966    0.3552    0.0000 C   0  0
    0.7069    1.0862    0.0000 C   0  0
    0.7379   -0.3552    0.0000 N   0  0
   -0.9448    1.0862    0.0000 C   0  0
   -0.9103   -0.3517    0.0000 N   0  0
    0.2931    1.8035    0.0000 C   0  0
    1.5069    0.9552    0.0000 C   0  0
    0.7310   -1.3000    0.0000 C   0  0  2  0  0  0
    1.6379    0.1552    0.0000 C   0  0
   -0.5345    1.8035    0.0000 C   0  0
   -1.7828    0.8828    0.0000 C   0  0
   -1.8414    0.0241    0.0000 C   0  0
   -0.6966   -1.3000    0.0000 C   0  0
    0.5448    2.5862    0.0000 C   0  0
    2.1448    1.4759    0.0000 C   0  0
    0.0207   -0.8897    0.0000 O   0  0
    0.7310   -2.1276    0.0000 C   0  0  2  0  0  0
    1.3897   -1.8000    0.0000 C   0  0
    2.4000   -0.1448    0.0000 C   0  0
   -0.7897    2.5862    0.0000 C   0  0
   -2.4897    1.3586    0.0000 C   0  0
   -2.6103   -0.3517    0.0000 C   0  0
   -0.6966   -2.1276    0.0000 C   0  0
   -0.1207    3.0724    0.0000 N   0  0
    2.9103    1.1793    0.0000 C   0  0
    0.0207   -2.5379    0.0000 C   0  0  2  0  0  0
    1.4448   -2.5379    0.0000 O   0  0
    3.0345    0.3759    0.0000 C   0  0
   -1.5759    2.8448    0.0000 O   0  0
   -3.2621    0.9862    0.0000 C   0  0
   -3.3241    0.1276    0.0000 C   0  0
    0.0207   -3.3655    0.0000 N   0  0
    2.1586   -2.1241    0.0000 C   0  0
   -0.6931   -3.7759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  6
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  1  0
 18 28  1  1
 20 29  2  0
 21 30  2  0
 22 31  2  0
 23 32  2  0
 27 33  1  1
 28 34  1  0
 33 35  1  0
  7 11  2  0
  8 10  2  0
 12 13  2  0
 14 17  1  0
 21 25  1  0
 24 27  1  0
 26 29  1  0
 31 32  1  0
M  END
> <Source_Id>
C02079

> <Synonyms>
Staurosporine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Staurosporine

> <Canonical_Smiles>
CN[C@H]1CC2O[C@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <MMDid>
1791

> <Molecular_Formula>
C28H26N4O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.200491

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   19.2617  -15.6466    0.0000 C   0  0
   17.8898  -15.9587    0.0000 C   0  0
   19.9834  -16.8560    0.0000 C   0  0
   19.8794  -14.3658    0.0000 C   0  0
   17.9094  -17.3305    0.0000 C   0  0
   16.7911  -15.0810    0.0000 C   0  0
   19.1512  -17.8962    0.0000 O   0  0
   21.3617  -16.8820    0.0000 O   0  0
   19.2617  -13.0980    0.0000 C   0  0
   16.7455  -18.1368    0.0000 O   0  0
   16.7845  -13.6571    0.0000 C   0  0
   15.5167  -15.6987    0.0000 O   0  0
   17.8898  -12.7860    0.0000 C   0  0
   20.1460  -11.9927    0.0000 O   0  0
   17.5777  -11.4075    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  9 13  1  0
  9 14  1  0
 13 15  2  0
  5  7  1  0
 11 13  1  0
M  END
> <Source_Id>
C02080

> <Synonyms>
Stipitatonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stipitatonate

> <Canonical_Smiles>
OC1=CC2=C(C(=CC1=O)O)C(=O)OC2=O

> <MMDid>
1792

> <Molecular_Formula>
C9H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.00079

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
   24.8746  -13.8720    0.0000 C   0  0
   24.8618  -12.4739    0.0000 C   0  0
   23.6751  -14.5777    0.0000 C   0  0
   26.0867  -14.5648    0.0000 C   0  0
   23.6560  -11.7941    0.0000 C   0  0
   26.0676  -11.7684    0.0000 C   0  0
   23.6751  -15.9693    0.0000 C   0  0
   22.4567  -13.8914    0.0000 N   0  0
   26.0996  -15.9630    0.0000 C   0  0
   27.2860  -13.8592    0.0000 C   0  0
   23.6368  -10.3960    0.0000 C   0  0
   22.4567  -12.4996    0.0000 O   0  0
   26.0610  -10.3703    0.0000 C   0  0
   22.4695  -16.6684    0.0000 C   0  0
   24.8938  -16.6619    0.0000 N   0  0
   27.3117  -16.6556    0.0000 C   0  0
   24.8424   -9.6905    0.0000 C   0  0
   22.4182   -9.7162    0.0000 O   0  0
   21.2380  -15.9630    0.0000 N   0  0
   22.4823  -18.0922    0.0000 C   0  0
   27.3117  -18.0537    0.0000 O   0  0
   28.5110  -15.9501    0.0000 O   0  0
   24.8233   -8.2922    0.0000 O   0  0
   21.2189  -10.4280    0.0000 C   0  0
   20.0194  -16.6813    0.0000 C   0  0
   21.2509  -18.7977    0.0000 C   0  0
   26.0225   -7.5804    0.0000 C   0  0
   20.0194  -18.0922    0.0000 C   0  0
   18.7945  -15.9821    0.0000 C   0  0
   18.7945  -18.8042    0.0000 C   0  0
   17.5887  -16.6813    0.0000 C   0  0
   18.7881  -14.5840    0.0000 O   0  0
   17.5887  -18.0922    0.0000 C   0  0
   18.7881  -20.1958    0.0000 O   0  0
   16.3765  -15.9821    0.0000 N   0  0
   16.3765  -18.7785    0.0000 O   0  0
   15.1707  -18.0794    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  2  0
  9 16  1  0
 11 17  2  0
 11 18  1  0
 14 19  2  0
 14 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  2  0
 23 27  1  0
 25 28  2  0
 25 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  1  0
 36 37  1  0
  9 15  1  0
 13 17  1  0
 26 28  1  0
 31 33  2  0
M  END
> <Source_Id>
C02081
D05931

> <Synonyms>
Streptonigrin
Streptonigrin (USAN)
 Rufocromomycin (INN)
 Nigrin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Streptonigrin

> <Canonical_Smiles>
COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O

> <MMDid>
1793

> <Molecular_Formula>
C25H22N4O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.143766

$$$$

  SciTegic01210910582D

  9 10  0  0  0  0            999 V2000
   -0.0034    0.8586    0.0000 C   0  0
    0.0000    0.1103    0.0000 C   0  0
    0.3690    1.5103    0.0000 C   0  0
   -0.3793    1.5103    0.0000 O   0  0
   -0.6517   -0.2655    0.0000 C   0  0
    0.6586   -0.2655    0.0000 C   0  0
   -0.6517   -1.0241    0.0000 C   0  0
    0.6586   -1.0241    0.0000 C   0  0
    0.0000   -1.4069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  3  4  1  0
  8  9  1  0
M  END
> <Source_Id>
C02083
DB04499

> <Synonyms>
Styrene oxide
R-Styrene Oxide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Styrene oxide

> <Canonical_Smiles>
C1OC1c2ccccc2

> <MMDid>
1794

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.1583   -3.1292    0.0000 O   0  0
    0.6667   -3.1292    0.0000 S   0  0
    1.4917   -3.1292    0.0000 S   0  0
    2.3167   -3.1292    0.0000 S   0  0
    3.1417   -3.1292    0.0000 S   0  0
    3.9667   -3.1292    0.0000 O   0  0
    0.6625   -2.3042    0.0000 O   0  0
    0.6625   -3.9542    0.0000 O   0  0
    3.1375   -2.3042    0.0000 O   0  0
    3.1375   -3.9542    0.0000 O   0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  2  7  2  0
  3  4  1  0
  2  8  2  0
  5  9  2  0
  4  5  1  0
  5 10  2  0
M  END
> <Source_Id>
C02084

> <Synonyms>
Tetrathionate
 Tetrathionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrathionate

> <Canonical_Smiles>
OS(=O)(=O)SSS(=O)(=O)O

> <MMDid>
1795

> <Molecular_Formula>
H2O6S4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.873424

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   19.0388  -14.4200    0.0000 C   0  0
   17.8232  -13.7190    0.0000 C   0  0
   19.0323  -15.8219    0.0000 O   0  0
   20.2477  -13.7190    0.0000 O   0  0
   16.6144  -14.4200    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C02086
THIOGLYCOLATE

> <Synonyms>
Thioglycolate
 Mercaptoacetic acid
 Mercaptoethanoic acid
 Thioglycolic acid
thioglycolate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Thioglycolate

> <Canonical_Smiles>
OC(=O)CS

> <MMDid>
1796

> <Molecular_Formula>
C2H4O2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
91.993201

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   15.4034  -14.0432    0.0000 C   0  0
   16.0583  -15.2109    0.0000 S   0  0
   14.0008  -14.0432    0.0000 C   0  0
   16.0954  -12.8693    0.0000 C   0  0
   16.8244  -16.5083    0.0000 N   0  0
   14.7238  -15.9770    0.0000 O   0  0
   17.3433  -14.4879    0.0000 O   0  0
   13.3830  -12.8259    0.0000 C   0  0
   15.5084  -11.7221    0.0000 C   0  0
   18.3856  -17.4884    0.0000 C   0  0  1  0  0  0
   14.0689  -11.6706    0.0000 C   0  0
   19.4730  -16.6977    0.0000 C   0  0
   18.4432  -18.8168    0.0000 C   0  0
   13.4078  -10.5029    0.0000 C   0  0
   19.4791  -15.3693    0.0000 C   0  0
   19.5594  -19.4409    0.0000 Cl  0  0
   20.7333  -14.9307    0.0000 C   0  0
   20.9806  -13.6331    0.0000 N   0  0
   22.3027  -13.4232    0.0000 C   0  0
   22.7784  -12.2308    0.0000 N   0  0
   23.1676  -14.4919    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  1  0
  4  9  2  0
 10  5  1  1
  8 11  2  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  9 11  1  0
M  END
> <Source_Id>
C02087

> <Synonyms>
Tos-Arg-CH2Cl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tos-Arg-CH2Cl

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N[C@H](CCl)CCCNC(=N)N

> <MMDid>
1797

> <Molecular_Formula>
C13H21ClN4O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.10737471

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -1.1586    0.0414    0.0000 C   0  0  1  0  0  0
   -0.3276    0.0483    0.0000 N   0  0
   -1.5655   -0.6621    0.0000 C   0  0
   -1.5724    0.7586    0.0000 C   0  0
    0.0793    0.7690    0.0000 S   0  0
   -1.1448   -1.3759    0.0000 C   0  0
   -1.1724    1.4793    0.0000 C   0  0
   -2.4035    0.7517    0.0000 O   0  0
    0.9034    0.7759    0.0000 C   0  0
   -0.3379    1.4793    0.0000 O   0  0
    0.6690    0.1897    0.0000 O   0  0
   -0.3172   -1.3690    0.0000 C   0  0
   -1.5552   -2.1069    0.0000 C   0  0
   -1.5931    2.2000    0.0000 Cl  0  0
    1.3207    0.0655    0.0000 C   0  0
    1.3069    1.4966    0.0000 C   0  0
    0.1000   -2.0828    0.0000 C   0  0
   -1.1345   -2.8103    0.0000 C   0  0
    2.1448    0.0724    0.0000 C   0  0
    2.1345    1.5035    0.0000 C   0  0
   -0.3034   -2.8069    0.0000 C   0  0
    2.5517    0.7897    0.0000 C   0  0
    3.3759    0.7966    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  5 11  2  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  2  0
  9 16  1  0
 12 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 22 23  1  0
 18 21  2  0
 20 22  1  0
M  END
> <Source_Id>
C02088

> <Synonyms>
Tos-Phe-CH2Cl
 TPCK
 N-Tosyl-L-phenylalanyl chloromethyl ketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tos-Phe-CH2Cl

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl

> <MMDid>
1798

> <Molecular_Formula>
C17H18ClNO3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.06959271

$$$$

  SciTegic01210910582D

 48 47  0  0  1  0            999 V2000
    4.4286  -10.6814    0.0000 C   0  0
    3.7120  -11.0931    0.0000 N   0  0
    4.4286   -9.8543    0.0000 C   0  0
    5.1445  -11.0931    0.0000 C   0  0
    2.9995  -10.6814    0.0000 C   0  0
    5.1445   -9.4426    0.0000 N   0  0
    3.7120   -9.4426    0.0000 O   0  0
    5.8578  -10.6814    0.0000 S   0  0
    2.2828  -11.0931    0.0000 C   0  0
    2.9995   -9.8543    0.0000 O   0  0
    5.8578   -9.8543    0.0000 C   0  0
    5.8578  -12.3284    0.0000 S   0  0
    1.5703  -10.6814    0.0000 C   0  0
    6.5737   -9.4426    0.0000 C   0  0
    5.1445  -11.9167    0.0000 C   0  0
    0.8536  -11.0931    0.0000 C   0  0  1  0  0  0
    7.2870   -9.8543    0.0000 N   0  0
    6.5737   -8.6155    0.0000 O   0  0
    4.4286  -12.3284    0.0000 C   0  0  2  0  0  0
    0.1376  -10.6814    0.0000 C   0  0
    0.8536  -11.9167    0.0000 N   0  0
    8.0029   -9.4426    0.0000 C   0  0
    3.7120  -11.9167    0.0000 N   0  0
    4.4286  -13.1555    0.0000 C   0  0
   -0.5714  -11.0931    0.0000 O   0  0
    0.1376   -9.8543    0.0000 O   0  0
    8.7195   -9.8543    0.0000 C   0  0
    2.9995  -12.3284    0.0000 C   0  0
    5.1445  -13.5672    0.0000 N   0  0
    3.7120  -13.5672    0.0000 O   0  0
    8.7195  -10.6814    0.0000 C   0  0
    2.9995  -13.1555    0.0000 C   0  0
    2.2828  -11.9167    0.0000 O   0  0
    5.8578  -13.1555    0.0000 C   0  0
    9.4286  -11.0931    0.0000 C   0  0
    2.2828  -13.5672    0.0000 C   0  0
    6.5737  -13.5672    0.0000 C   0  0
    9.4286  -11.9167    0.0000 N   0  0
    2.2828  -14.3977    0.0000 C   0  0  1  0  0  0
    7.2870  -13.1555    0.0000 N   0  0
    6.5737  -14.3977    0.0000 O   0  0
    8.7195  -12.3284    0.0000 C   0  0
    1.5703  -14.8095    0.0000 C   0  0
    2.9995  -14.8095    0.0000 N   0  0
    8.0029  -13.5672    0.0000 C   0  0
    8.7195  -13.1555    0.0000 C   0  0
    0.8536  -14.3977    0.0000 O   0  0
    1.5703  -15.6331    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  1  0
 19 23  1  1
 19 24  1  0
 20 25  1  0
 20 26  2  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  2  0
 27 31  1  0
 28 32  1  0
 28 33  2  0
 29 34  1  0
 31 35  1  0
 32 36  1  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 37 41  2  0
 38 42  1  0
 39 43  1  0
 39 44  1  6
 40 45  1  0
 42 46  1  0
 43 47  1  0
 43 48  2  0
 45 46  1  0
M  END
> <Source_Id>
C02090

> <Synonyms>
Trypanothione
 N1,N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine
 N1,N8-Bis(glutathionyl)spermidine
 TSH
 Reduced trypanothione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trypanothione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC(=O)C(CS)NC(=O)CC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
1799

> <Molecular_Formula>
C27H49N9O10S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.304383

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.5621   -0.3241    0.0000 C   0  0
    0.1586   -0.7379    0.0000 N   0  0
   -0.5621    0.5069    0.0000 C   0  0
   -1.2759   -0.7379    0.0000 N   0  0
    0.8793   -0.3241    0.0000 C   0  0
    0.1586    0.9241    0.0000 O   0  0
   -1.2759    0.9241    0.0000 O   0  0
    1.5966   -0.7379    0.0000 N   0  0
    0.8793    0.5069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C02091
CPD-598

> <Synonyms>
Ureidoglycine
ureidoglycine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ureidoglycine

> <Canonical_Smiles>
NC(NC(=O)N)C(=O)O

> <MMDid>
1800

> <Molecular_Formula>
C3H7N3O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.048742

$$$$

  SciTegic01210910582D

 40 41  0  0  0  0            999 V2000
    6.9199  -15.1533    0.0000 C   0  0
    6.9199  -16.5613    0.0000 C   0  0
    5.6996  -14.4493    0.0000 C   0  0
    8.1323  -14.4493    0.0000 C   0  0
    5.6996  -17.2808    0.0000 C   0  0
    6.9199  -17.9613    0.0000 C   0  0
    8.1167  -15.8572    0.0000 C   0  0
    4.4874  -15.1533    0.0000 C   0  0
    5.6919  -13.0570    0.0000 C   0  0
    9.3445  -15.1454    0.0000 C   0  0
    4.4874  -16.5613    0.0000 C   0  0
   10.5492  -14.4415    0.0000 C   0  0
   11.7616  -15.1377    0.0000 C   0  0
   10.5492  -13.0493    0.0000 C   0  0
   12.9661  -14.4336    0.0000 C   0  0
   14.1785  -15.1298    0.0000 C   0  0
   15.3909  -14.4336    0.0000 C   0  0
   16.5954  -15.1220    0.0000 C   0  0
   15.3830  -13.0336    0.0000 C   0  0
   17.8078  -14.4259    0.0000 C   0  0
   19.0202  -15.1220    0.0000 C   0  0
   20.2246  -14.4180    0.0000 C   0  0
   21.4370  -15.1141    0.0000 C   0  0
   22.6415  -14.4102    0.0000 C   0  0
   21.4448  -16.5064    0.0000 C   0  0
   23.8539  -15.1064    0.0000 C   0  0
   25.0663  -14.4023    0.0000 C   0  0
   26.2787  -15.0985    0.0000 C   0  0
   27.4832  -14.3946    0.0000 C   0  0
   26.2787  -16.4987    0.0000 C   0  0
   28.6956  -15.0907    0.0000 C   0  0
   29.9001  -14.3867    0.0000 C   0  0
   29.9001  -12.9710    0.0000 C   0  0
   31.1125  -15.0985    0.0000 C   0  0
   31.1125  -12.2749    0.0000 C   0  0
   29.9001  -11.5710    0.0000 C   0  0
   28.6877  -13.6592    0.0000 C   0  0
   32.3326  -14.3867    0.0000 C   0  0
   31.1048  -16.4907    0.0000 C   0  0
   32.3326  -12.9710    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
  8 11  1  0
 38 40  1  0
M  END
> <Source_Id>
C02094
HMDB00561
LMPR01070000

> <Synonyms>
beta-Carotene
B-Carotene
LMPR01070000

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
beta-Carotene

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
1801

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   18.4037  -15.4939    0.0000 C   0  0  1  0  0  0
   17.1890  -14.7933    0.0000 C   0  0  2  0  0  0
   19.6245  -14.7933    0.0000 C   0  0  2  0  0  0
   18.4037  -16.8884    0.0000 O   0  0
   17.1890  -13.3990    0.0000 C   0  0  2  0  0  0
   15.9937  -15.4939    0.0000 O   0  0
   19.6245  -13.3990    0.0000 C   0  0  1  0  0  0
   20.8326  -15.4939    0.0000 O   0  0
   18.4037  -12.6985    0.0000 O   0  0
   15.9808  -12.6985    0.0000 C   0  0
   20.8584  -12.6985    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  1
  7  9  1  0
M  END
> <Source_Id>
C02095
HMDB03081

> <Synonyms>
beta-D-Fucose
Beta-D-Fucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Fucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1802

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   18.4458  -15.4736    0.0000 C   0  0  2  0  0  0
   19.6608  -14.7665    0.0000 C   0  0  2  0  0  0
   17.2306  -14.7665    0.0000 C   0  0  1  0  0  0
   18.4458  -16.8687    0.0000 O   0  0
   19.6608  -13.3714    0.0000 C   0  0  1  0  0  0
   20.8758  -15.4736    0.0000 O   0  0
   17.2306  -13.3714    0.0000 C   0  0
   16.0350  -15.4736    0.0000 O   0  0
   18.4458  -12.6706    0.0000 O   0  0
   20.8758  -12.6706    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7  9  1  0
M  END
> <Source_Id>
C02096

> <Synonyms>
beta-D-Xylose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Xylose

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1803

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    3.2379   -0.0207    0.0000 C   0  0  2  0  0  0
    3.6310    1.0931    0.0000 N   0  0
    2.6241    0.4138    0.0000 O   0  0
    3.0035   -0.7414    0.0000 C   0  0
    2.9828    1.4759    0.0000 C   0  0
    4.2897    1.4759    0.0000 C   0  0
    2.0241   -0.0207    0.0000 C   0  0  1  0  0  0
    2.2517   -0.7414    0.0000 C   0  0  1  0  0  0
    2.9828    2.2345    0.0000 N   0  0
    2.3310    1.1035    0.0000 O   0  0
    4.2897    2.2345    0.0000 C   0  0
    1.3103    0.2138    0.0000 C   0  0
    1.8069   -1.3448    0.0000 O   0  0
    3.6345    2.6103    0.0000 C   0  0
    4.9379    2.6103    0.0000 C   0  0
    0.7517   -0.2862    0.0000 O   0  0
    3.6310    3.3586    0.0000 O   0  0
    0.0000   -0.2862    0.0000 P   0  0
   -0.7483   -0.2862    0.0000 O   0  0
    0.0000    0.4655    0.0000 O   0  0
    0.0000   -1.0345    0.0000 O   0  0
   -1.5000   -0.2862    0.0000 P   0  0
   -2.2483   -0.2862    0.0000 O   0  0
   -1.5000    0.4655    0.0000 O   0  0
   -1.5000   -1.0345    0.0000 O   0  0
   -2.9000   -0.6621    0.0000 C   0  0  1  0  0  0
   -3.5552   -0.2862    0.0000 O   0  0
   -2.9000   -1.4103    0.0000 C   0  0  1  0  0  0
   -4.2034   -0.6621    0.0000 C   0  0  1  0  0  0
   -3.5552   -1.7862    0.0000 C   0  0  2  0  0  0
   -2.2483   -1.7862    0.0000 O   0  0
   -4.2034   -1.4103    0.0000 C   0  0  1  0  0  0
   -4.8448   -0.2862    0.0000 C   0  0
   -3.5552   -2.5379    0.0000 O   0  0
   -4.8448   -1.7862    0.0000 O   0  0
   -5.4207   -0.7724    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  1
 33 36  1  0
  7  8  1  0
 11 14  1  0
 30 32  1  0
M  END
> <Source_Id>
C02097

> <Synonyms>
dTDP-galactose
 dTDP-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-galactose

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <MMDid>
1804

> <Molecular_Formula>
C16H26N2O16P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.075762

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   14.5935  -15.5987    0.0000 C   0  0
   14.5935  -14.7734    0.0000 C   0  0
   15.3105  -16.0148    0.0000 C   0  0
   13.8766  -16.0044    0.0000 C   0  0
   15.3139  -14.3573    0.0000 O   0  0
   13.8766  -14.3497    0.0000 C   0  0
   16.0516  -15.6719    0.0000 C   0  0
   15.3029  -16.8332    0.0000 O   0  0
   13.1699  -15.5987    0.0000 C   0  0
   16.0378  -14.7699    0.0000 C   0  0  1  0  0  0
   13.1699  -14.7734    0.0000 C   0  0
   16.7402  -14.3642    0.0000 C   0  0
   16.7436  -13.5458    0.0000 C   0  0
   17.4434  -14.7699    0.0000 C   0  0
   17.4503  -13.1366    0.0000 C   0  0
   18.1534  -14.3677    0.0000 C   0  0
   18.1569  -13.5492    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  1  6
 12 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
  7 10  1  0
  9 11  1  0
 16 17  2  0
M  END
> <Source_Id>
C02099

> <Synonyms>
(2S)-Flavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-Flavanone

> <Canonical_Smiles>
O=C1C[C@H](Oc2ccccc12)c3ccccc3

> <MMDid>
1805

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   16.9267  -14.9298    0.0000 C   0  0
   17.8856  -13.9584    0.0000 C   0  0  1  0  0  0
   16.9205  -16.2898    0.0000 C   0  0
   18.8444  -14.9173    0.0000 C   0  0
   18.8444  -12.9934    0.0000 C   0  0
   16.7575  -12.6862    0.0000 O   0  0
   15.7361  -16.9666    0.0000 O   0  0
   18.1749  -17.0430    0.0000 O   0  0
   20.1604  -14.5664    0.0000 C   0  0
   21.1256  -15.5314    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C02104

> <Synonyms>
(S)-Mevalonate
 (S)-Mevalonic acid
 (S)-3,5-Dihydroxy-3-methylvaleric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Mevalonate

> <Canonical_Smiles>
C[C@](O)(CCO)CC(=O)O

> <MMDid>
1806

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    0.5517   -0.7862    0.0000 C   0  0
    1.2828   -0.3759    0.0000 C   0  0  2  0  0  0
    0.5310   -1.6172    0.0000 C   0  0
   -0.1655   -0.3552    0.0000 C   0  0
    1.2931    0.4483    0.0000 C   0  0
    2.0000   -0.8069    0.0000 N   0  0
   -0.2000   -2.0276    0.0000 C   0  0
    1.2552   -2.0483    0.0000 C   0  0
   -0.8897   -0.7586    0.0000 C   0  0
    0.5862    0.8759    0.0000 C   0  0
    1.9897   -1.6517    0.0000 C   0  0
    2.7207   -0.4034    0.0000 C   0  0
   -0.9034   -1.5897    0.0000 C   0  0
   -1.5931   -0.3310    0.0000 O   0  0
    0.5966    1.7035    0.0000 C   0  0
   -0.1310    0.4759    0.0000 C   0  0
   -1.6276   -1.9862    0.0000 O   0  0
   -0.1103    2.1276    0.0000 C   0  0
   -0.8448    0.8931    0.0000 C   0  0
   -2.3310   -1.5586    0.0000 C   0  0
   -0.8310    1.7207    0.0000 C   0  0
   -0.0966    2.9517    0.0000 O   0  0
   -1.5414    2.1379    0.0000 O   0  0
   -1.5345    2.9621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 21 23  1  0
 23 24  1  0
  8 11  1  0
  9 13  1  0
 19 21  2  0
M  END
> <Source_Id>
C02105
HMDB03601

> <Synonyms>
(S)-Reticuline
 (+)-Reticuline
(S)-Reticuline

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Reticuline

> <Canonical_Smiles>
COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
1807

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   -0.1138   -0.2138    0.0000 C   0  0  1  0  0  0
   -0.8310   -0.6241    0.0000 C   0  0
    0.6069   -0.6172    0.0000 N   0  0
   -0.1207    0.6103    0.0000 C   0  0
   -0.8276   -1.4517    0.0000 C   0  0
   -1.5414   -0.2103    0.0000 C   0  0
    1.3172   -0.2000    0.0000 C   0  0
    0.6103   -1.4483    0.0000 C   0  0
    0.5931    1.0310    0.0000 C   0  0
   -0.1069   -1.8655    0.0000 C   0  0
   -1.5414   -1.8690    0.0000 C   0  0
   -2.2621   -0.6241    0.0000 C   0  0
    1.3103    0.6241    0.0000 C   0  0
    0.5862    1.8552    0.0000 C   0  0
   -2.2621   -1.4517    0.0000 C   0  0
   -2.9759   -0.2103    0.0000 O   0  0
    2.0207    1.0448    0.0000 C   0  0
    1.2931    2.2690    0.0000 C   0  0
   -2.9759   -1.8690    0.0000 O   0  0
    2.0103    1.8690    0.0000 C   0  0
    2.7379    0.6379    0.0000 O   0  0
   -3.6966   -1.4552    0.0000 C   0  0
    2.7207    2.2862    0.0000 O   0  0
    3.4448    1.8828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
  8 10  1  0
  9 13  2  0
 12 15  2  0
 18 20  1  0
M  END
> <Source_Id>
C02106

> <Synonyms>
(S)-Scoulerine
 (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H- dibenzo[a,g]quinolizine-2,9-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Scoulerine

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4O

> <MMDid>
1808

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    4.7039  -12.3069    0.0000 C   0  0  1  0  0  0
    5.4211  -11.8931    0.0000 C   0  0  1  0  0  0
    3.9859  -11.8931    0.0000 C   0  0
    4.7039  -13.1352    0.0000 O   0  0
    6.1391  -12.3069    0.0000 C   0  0
    5.4211  -11.0648    0.0000 O   0  0
    3.2680  -12.3069    0.0000 O   0  0
    3.9859  -11.0648    0.0000 O   0  0
    6.8570  -11.8931    0.0000 O   0  0
    6.1391  -13.1352    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C02107
D00103

> <Synonyms>
(S,S)-Tartaric acid
 (S,S)-Tartrate
 D-Tartrate
 D-Tartaric acid
 (2S,3S)-Tartaric acid
 (-)-Tartaric acid
Tartaric acid (JP15/NF)
 Tartaric acid (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
(S,S)-Tartaric acid

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
1809

> <Molecular_Formula>
C4H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.01644

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   14.1463   -5.3272    0.0000 C   0  0
   14.5756   -4.6857    0.0000 C   0  0
   13.1629   -6.1815    0.0000 C   0  0
   15.0862   -5.4898    0.0000 C   0  0
   13.9030   -4.7360    0.0000 C   0  0
   14.5756   -6.0508    0.0000 C   0  0
   14.3047   -4.1170    0.0000 C   0  0
   15.0318   -4.3879    0.0000 C   0  0
   13.7672   -6.6427    0.0000 C   0  0
   15.5424   -6.3216    0.0000 C   0  0
   13.5625   -5.5375    0.0000 O   0  0
   12.4227   -6.3102    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  1  2  1  0
  3 12  2  0
M  END
> <Source_Id>
C02108

> <Synonyms>
1,2-Campholide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Campholide

> <Canonical_Smiles>
CC1(C)C2CCC1(C)OC(=O)C2

> <MMDid>
1810

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   15.3864  -13.7519    0.0000 C   0  0
   14.1582  -13.0575    0.0000 C   0  0
   15.3864  -15.1666    0.0000 C   0  0
   16.5954  -13.0509    0.0000 C   0  0
   12.9492  -13.7519    0.0000 C   0  0
   12.9363  -12.3565    0.0000 C   0  0
   15.3541  -12.3501    0.0000 C   0  0
   14.1582  -15.8805    0.0000 C   0  0
   16.5954  -15.8676    0.0000 C   0  0
   17.8042  -13.7456    0.0000 C   0  0
   12.9492  -15.1666    0.0000 C   0  0
   19.0132  -13.0446    0.0000 C   0  0
   20.2285  -13.7391    0.0000 C   0  0
   19.0518  -11.6814    0.0000 C   0  0
   21.4375  -13.0382    0.0000 C   0  0
   22.6529  -13.7327    0.0000 C   0  0
   22.6529  -15.1346    0.0000 C   0  0
   21.4440  -15.8356    0.0000 C   0  0
   23.8684  -15.8290    0.0000 C   0  0
   21.4504  -17.2309    0.0000 C   0  0
   20.2414  -17.9382    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
  8 11  1  0
M  END
> <Source_Id>
C02110
HMDB02152
LMPR01090003

> <Synonyms>
11-cis-Retinal
 11-cis-Vitamin A aldehyde
 11-cis-Retinene
11-cis-Retinaldehyde
LMPR01090003

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11-cis-Retinal

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <MMDid>
1811

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   18.4294  -15.1446    0.0000 C   0  0  2  0  0  0
   19.6361  -14.4523    0.0000 C   0  0
   17.2353  -14.4523    0.0000 C   0  0
   18.1562  -13.6520    0.0000 C   0  0
   18.4294  -16.5291    0.0000 N   0  0
   20.8300  -15.1446    0.0000 O   0  0
   19.6361  -13.0805    0.0000 O   0  0
   16.0477  -15.1446    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
M  END
> <Source_Id>
C02115

> <Synonyms>
2-Methylserine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylserine

> <Canonical_Smiles>
C[C@@](N)(CO)C(=O)O

> <MMDid>
1812

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   18.3162  -15.5343    0.0000 C   0  0
   18.3162  -14.2466    0.0000 N   0  3
   17.1946  -16.1812    0.0000 C   0  0
   19.4320  -16.1812    0.0000 C   0  0
   17.0463  -13.3054    0.0000 O   0  0
   19.7346  -13.3113    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
M  CHG  2   2   1   6  -1
M  END
> <Source_Id>
C02116
CPD-244

> <Synonyms>
2-Nitropropane
2-nitropropane

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Nitropropane

> <Canonical_Smiles>
CC(C)[N+](=O)[O-]

> <MMDid>
1813

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   24.5078  -14.5212    0.0000 C   0  0  2  0  0  0
   25.7289  -15.2060    0.0000 C   0  0
   23.2932  -15.2189    0.0000 C   0  0
   24.5078  -13.1828    0.0000 C   0  0
   26.9113  -14.4502    0.0000 C   0  0
   25.7796  -16.4917    0.0000 O   0  0
   22.0785  -14.5212    0.0000 C   0  0
   28.1582  -15.0962    0.0000 O   0  0
   26.8671  -13.0794    0.0000 O   0  0
   20.8575  -15.2189    0.0000 C   0  0
   19.6431  -14.5212    0.0000 C   0  0  1  0  0  0
   18.4284  -15.2189    0.0000 C   0  0
   19.6431  -13.1828    0.0000 C   0  0
   17.2074  -14.5212    0.0000 C   0  0
   15.9928  -15.2189    0.0000 C   0  0
   14.7781  -14.5212    0.0000 C   0  0  1  0  0  0
   13.5571  -15.2189    0.0000 C   0  0
   14.7781  -13.1828    0.0000 C   0  0
   12.3424  -14.5212    0.0000 C   0  0
   11.1278  -15.2189    0.0000 C   0  0
    9.9068  -14.5212    0.0000 C   0  0
    8.6921  -15.2189    0.0000 C   0  0
    9.9068  -13.1828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C02117

> <Synonyms>
2-Oxophytanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxophytanate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C(=O)O

> <MMDid>
1814

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.6353  -15.8210    0.0000 C   0  0
   18.4200  -15.1200    0.0000 C   0  0
   20.8443  -15.1200    0.0000 C   0  0
   17.2109  -15.8210    0.0000 C   0  0
   18.4200  -13.7181    0.0000 O   0  0
   22.0534  -15.8210    0.0000 O   0  0
   20.8443  -13.7181    0.0000 O   0  0
   15.9956  -15.1200    0.0000 C   0  0
   14.7866  -15.8210    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C02122
HMDB10717
LMFA01060008

> <Synonyms>
3-Oxohexanoic acid
 3-Oxohexanoate
3-Oxohexanoic acid
LMFA01060008

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxohexanoic acid

> <Canonical_Smiles>
CCCC(=O)CC(=O)O

> <MMDid>
1815

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   19.0627  -14.0361    0.0000 C   0  0
   17.8519  -13.3341    0.0000 C   0  0  1  0  0  0
   19.0627  -15.4337    0.0000 C   0  0
   20.2734  -13.3341    0.0000 C   0  0
   16.6348  -14.0361    0.0000 C   0  0
   17.8519  -11.9367    0.0000 O   0  0
   20.2734  -16.1356    0.0000 C   0  0
   21.4842  -14.0361    0.0000 O   0  0
   20.2734  -11.9367    0.0000 O   0  0
   15.4240  -13.3277    0.0000 O   0  0
   16.6411  -15.4337    0.0000 O   0  0
   20.2734  -17.5397    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
M  END
> <Source_Id>
C02123

> <Synonyms>
3-Propylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Propylmalate

> <Canonical_Smiles>
CCCC([C@H](O)C(=O)O)C(=O)O

> <MMDid>
1816

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   25.0600  -18.6895    0.0000 C   0  0
   23.8515  -19.3801    0.0000 C   0  0
   26.2750  -19.3801    0.0000 C   0  0
   25.0537  -17.2956    0.0000 O   0  0
   23.8515  -20.7871    0.0000 C   0  0
   26.2750  -20.7871    0.0000 C   0  0
   25.0600  -21.5033    0.0000 C   0  0
   25.0537  -22.8907    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  7  1  0
M  END
> <Source_Id>
C02124
D00149

> <Synonyms>
4-Chlorophenol
 p-Chlorophenol
 Parachlorophenol
Parachlorophenol (JAN/USP)
 p-Chlorophenol

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Chlorophenol

> <Canonical_Smiles>
Oc1ccc(Cl)cc1

> <MMDid>
1817

> <Molecular_Formula>
C6H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.00289271

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.4100  -15.8310    0.0000 C   0  0
   18.4037  -17.2208    0.0000 N   0  3
   17.2058  -15.1200    0.0000 C   0  0
   19.6333  -15.1200    0.0000 C   0  0
   19.6014  -18.2119    0.0000 O   0  0
   17.1995  -18.2054    0.0000 O   0  5
   17.2058  -13.7109    0.0000 C   0  0
   19.6333  -13.7109    0.0000 C   0  0
   18.4100  -13.0127    0.0000 C   0  0
   18.4037  -11.6227    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  CHG  2   2   1   6  -1
M  END
> <Source_Id>
C02126
4-NITROANILINE

> <Synonyms>
4-Nitroaniline
 p-Nitroaniline
 4-Nitrobenzeneamine
4-nitroaniline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Nitroaniline

> <Canonical_Smiles>
Nc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
1818

> <Molecular_Formula>
C6H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.042928

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   15.9856  -15.1200    0.0000 C   0  0
   17.2010  -15.8210    0.0000 C   0  0
   14.7766  -15.8210    0.0000 C   0  0
   15.9856  -13.7181    0.0000 O   0  0
   18.4100  -15.1200    0.0000 C   0  0
   19.6190  -15.8210    0.0000 C   0  0
   20.8344  -15.1200    0.0000 C   0  0
   22.0434  -15.8210    0.0000 O   0  0
   20.8344  -13.7181    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C02129
5-OXOHEXANOATE
LMFA01060010

> <Synonyms>
5-Oxohexanoic acid
 5-Oxohexanoate
 4-Acetylbutyric acid
5-oxohexanoate
LMFA01060010

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Oxohexanoic acid

> <Canonical_Smiles>
CC(=O)CCCC(=O)O

> <MMDid>
1819

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   19.0339  -13.3767    0.0000 C   0  0  1  0  0  0
   19.0339  -11.9835    0.0000 C   0  0  2  0  0  0
   17.7563  -14.1406    0.0000 O   0  0
   20.2474  -14.0828    0.0000 C   0  0  1  0  0  0
   20.2474  -11.2902    0.0000 O   0  0
   17.8399  -11.2902    0.0000 C   0  0
   16.5367  -14.8404    0.0000 C   0  0  1  0  0  0
   21.4671  -13.3767    0.0000 C   0  0  2  0  0  0
   20.2474  -15.4760    0.0000 O   0  0
   21.4671  -11.9835    0.0000 C   0  0  1  0  0  0
   16.7742  -12.1890    0.0000 O   0  0
   15.3232  -14.1406    0.0000 O   0  0
   16.5367  -16.2336    0.0000 C   0  0  1  0  0  0
   22.6741  -14.0828    0.0000 O   0  0
   22.6741  -11.2902    0.0000 O   0  0
   14.1098  -14.8404    0.0000 C   0  0  1  0  0  0
   15.3232  -16.9333    0.0000 C   0  0  2  0  0  0
   17.7500  -16.9269    0.0000 O   0  0
   24.0274  -11.9900    0.0000 C   0  0
   14.1098  -16.2336    0.0000 C   0  0  2  0  0  0
   12.9157  -14.1406    0.0000 C   0  0
   15.3232  -18.3329    0.0000 O   0  0
   25.2344  -11.2902    0.0000 C   0  0
   24.0211  -13.3130    0.0000 O   0  0
   12.9157  -16.9333    0.0000 O   0  0
   11.8436  -15.0458    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  6
 21 26  1  0
  8 10  1  0
 17 20  1  0
M  END
> <Source_Id>
C02130

> <Synonyms>
Acetyl-maltose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetyl-maltose

> <Canonical_Smiles>
CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
1820

> <Molecular_Formula>
C14H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.12678

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   14.0825  -14.4877    0.0000 C   0  0
   15.2568  -15.2384    0.0000 N   0  0
   12.9019  -15.1684    0.0000 C   0  0
   14.0825  -13.1258    0.0000 O   0  0
   16.8558  -14.3702    0.0000 C   0  0
   18.0302  -15.0448    0.0000 C   0  0
   19.2108  -14.3702    0.0000 C   0  0
   20.3851  -15.0448    0.0000 C   0  0
   21.5595  -14.3702    0.0000 N   0  0
   22.8101  -15.0448    0.0000 C   0  0
   23.9844  -14.3702    0.0000 N   0  0
   22.8101  -16.4065    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C02131

> <Synonyms>
Acetylagmatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetylagmatine

> <Canonical_Smiles>
CC(=O)NCCCCNC(=N)N

> <MMDid>
1821

> <Molecular_Formula>
C7H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.132411

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.0206  -14.4055    0.0000 C   0  0
   17.8043  -15.1070    0.0000 C   0  0
   20.2303  -15.1070    0.0000 C   0  0
   19.0206  -13.0727    0.0000 O   0  0
   16.5946  -14.4055    0.0000 C   0  0
   20.2303  -16.5734    0.0000 O   0  0
   21.4401  -14.4055    0.0000 O   0  0
   15.3847  -15.1070    0.0000 C   0  0
   16.5946  -13.0727    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C02132
CPD-8875

> <Synonyms>
Acetylpyruvate
acetopyruvate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acetylpyruvate

> <Canonical_Smiles>
CC(=O)CC(=O)C(=O)O

> <MMDid>
1822

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   20.7131  -14.7985    0.0000 C   0  0
   19.4827  -15.5090    0.0000 C   0  0
   21.9498  -15.5026    0.0000 C   0  0
   20.7131  -13.3844    0.0000 C   0  0
   18.2714  -14.7923    0.0000 C   0  0
   19.4891  -16.9359    0.0000 C   0  0
   21.9562  -16.9296    0.0000 C   0  0
   23.1421  -14.8050    0.0000 O   0  0
   19.4254  -12.6868    0.0000 N   0  0
   18.2778  -13.3779    0.0000 C   0  0
   20.7195  -17.6588    0.0000 C   0  0
   23.1548  -17.6145    0.0000 O   0  0
   24.3407  -15.4899    0.0000 C   0  0
   19.4827  -11.2724    0.0000 C   0  0
   20.6750  -11.9827    0.0000 C   0  0
   17.0537  -12.6803    0.0000 C   0  0
   17.0728  -14.0566    0.0000 O   0  0
   23.1611  -18.9908    0.0000 C   0  0
   18.2651  -10.5748    0.0000 C   0  0
   17.0537  -11.2851    0.0000 C   0  0
   15.8488  -13.3844    0.0000 C   0  0
   15.8488  -10.5938    0.0000 C   0  0
   14.6500  -12.6803    0.0000 C   0  0
   14.6500  -11.2851    0.0000 C   0  0
   13.3247  -13.1054    0.0000 O   0  0
   13.3310  -10.8603    0.0000 O   0  0
   12.5192  -11.9765    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  2  0
 12 18  1  0
 14 19  1  0
 16 20  2  0
 16 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
  7 11  1  0
 19 20  1  0
 23 24  1  0
 26 27  1  0
M  END
> <Source_Id>
C02134
ALLOCRYPTOPINE

> <Synonyms>
Allocryptopine
allocryptopine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Allocryptopine

> <Canonical_Smiles>
COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC

> <MMDid>
1823

> <Molecular_Formula>
C21H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.157624

$$$$

  SciTegic01210910582D

 75 78  0  0  1  0            999 V2000
   32.6389  -18.4149    0.0000 C   0  0  1  0  0  0
   31.2954  -18.4149    0.0000 N   0  0
   30.8804  -19.6926    0.0000 C   0  0
   31.9672  -20.4823    0.0000 C   0  0
   33.0542  -19.6926    0.0000 C   0  0
   33.8024  -17.7432    0.0000 C   0  0
   34.9659  -18.4149    0.0000 N   0  0
   36.1293  -17.7432    0.0000 C   0  0  1  0  0  0
   37.2928  -18.4149    0.0000 C   0  0
   33.8024  -16.3998    0.0000 O   0  0
   36.1293  -16.3998    0.0000 C   0  0
   37.2948  -15.7269    0.0000 O   0  0
   34.9678  -15.7292    0.0000 O   0  0
   38.4588  -17.7417    0.0000 C   0  0
   39.6242  -18.4146    0.0000 C   0  0
   40.7877  -17.7429    0.0000 C   0  0
   40.7877  -16.3994    0.0000 C   0  0
   39.6223  -15.7265    0.0000 C   0  0
   38.4588  -16.3983    0.0000 C   0  0
   30.1320  -17.7432    0.0000 C   0  0
   28.9686  -18.4149    0.0000 C   0  0  1  0  0  0
   27.8052  -17.7432    0.0000 N   0  0
   26.6417  -18.4149    0.0000 C   0  0
   25.4782  -17.7432    0.0000 C   0  0  1  0  0  0
   24.3149  -18.4149    0.0000 N   0  0
   23.1513  -17.7432    0.0000 C   0  0
   30.1320  -16.3998    0.0000 O   0  0
   28.9686  -21.8179    0.0000 C   0  0
   30.1356  -22.4916    0.0000 C   0  0
   30.2763  -23.8301    0.0000 C   0  0
   31.5926  -24.1100    0.0000 N   0  0
   32.2656  -22.9445    0.0000 C   0  0
   31.3650  -21.9444    0.0000 N   0  0
   26.6417  -19.7618    0.0000 O   0  0
   25.4782  -15.7190    0.0000 C   0  0  2  0  0  0
   26.6433  -15.0463    0.0000 C   0  0
   24.3157  -15.0478    0.0000 C   0  0
   26.6433  -13.7031    0.0000 C   0  0
   21.9555  -18.4338    0.0000 C   0  0  1  0  0  0
   23.1512  -16.3854    0.0000 O   0  0
   20.7704  -17.7498    0.0000 N   0  0
   19.5915  -18.4283    0.0000 C   0  0
   18.4120  -17.7473    0.0000 C   0  0  1  0  0  0
   17.2326  -18.4283    0.0000 N   0  0
   16.0531  -17.7473    0.0000 C   0  0
   14.8735  -18.4283    0.0000 C   0  0  1  0  0  0
   13.6940  -17.7473    0.0000 N   0  0
   12.5145  -18.4283    0.0000 C   0  0
   19.5906  -19.7902    0.0000 O   0  0
   18.4120  -15.8386    0.0000 C   0  0
   17.2313  -15.1568    0.0000 C   0  0
   19.5902  -15.1584    0.0000 C   0  0
   16.0531  -16.3853    0.0000 O   0  0
   11.3329  -17.7461    0.0000 C   0  0  2  0  0  0
   12.5145  -19.7934    0.0000 O   0  0
   10.1492  -18.4296    0.0000 C   0  0
   11.3329  -16.3875    0.0000 N   0  0
    8.9700  -17.7488    0.0000 C   0  0
    7.7886  -18.4309    0.0000 O   0  0
    8.9701  -16.3875    0.0000 O   0  0
   14.8736  -19.7934    0.0000 C   0  0
   16.0522  -20.4738    0.0000 C   0  0
   16.0520  -21.8380    0.0000 C   0  0
   17.2310  -22.5206    0.0000 N   0  0
   17.2294  -23.8830    0.0000 C   0  0
   18.4084  -24.5656    0.0000 N   0  0
   16.0530  -24.5603    0.0000 N   0  0
   21.9556  -20.1360    0.0000 C   0  0
   23.1370  -20.8179    0.0000 C   0  0
   23.1371  -22.1796    0.0000 C   0  0
   24.3170  -22.8607    0.0000 C   0  0
   25.4969  -22.1794    0.0000 C   0  0
   25.4967  -20.8177    0.0000 C   0  0
   24.3167  -20.1366    0.0000 C   0  0
   26.6941  -22.8707    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
  8 11  1  6
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 20 27  2  0
 21 28  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 23 34  2  0
 24 35  1  0
 35 36  1  0
 35 37  1  1
 36 38  1  0
 26 39  1  0
 26 40  2  0
 39 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  1
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 42 49  2  0
 43 50  1  0
 50 51  1  0
 50 52  1  0
 45 53  2  0
 48 54  1  0
 48 55  2  0
 54 56  1  0
 54 57  1  6
 56 58  1  0
 58 59  1  0
 58 60  2  0
 46 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 39 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 69 74  1  0
 72 75  1  0
M  END
> <Source_Id>
C02135

> <Synonyms>
Angiotensin II
 Angiotensin
 Angiotonin
 Hypertensin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angiotensin II

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)O

> <MMDid>
1824

> <Molecular_Formula>
C50H71N13O12

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.534517

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.8032  -15.0958    0.0000 C   0  0
   17.7969  -13.6992    0.0000 C   0  0
   16.5924  -15.7942    0.0000 C   0  0
   19.0205  -15.7942    0.0000 C   0  0
   19.0014  -13.0008    0.0000 C   0  0
   16.5861  -13.0073    0.0000 O   0  0
   16.5924  -17.2036    0.0000 C   0  0
   19.0205  -17.2036    0.0000 C   0  0
   20.2057  -13.6992    0.0000 O   0  0
   18.9949  -11.6105    0.0000 O   0  0
   17.8032  -17.9147    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  8 11  1  0
M  END
> <Source_Id>
C02137
HMDB01587
PHENYLGLYOXYLATE
DB02279

> <Synonyms>
alpha-Oxo-benzeneacetic acid
 Benzoylformate
 Benzoylformic acid
 Phenylglyoxylic acid
 Phenylglyoxylate
 2-Oxo-2-phenylacetate
Phenylglyoxylic acid
phenylglyoxylate
Benzoylformic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
alpha-Oxo-benzeneacetic acid

> <Canonical_Smiles>
OC(=O)C(=O)c1ccccc1

> <MMDid>
1825

> <Molecular_Formula>
C8H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.031695

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
    0.0448    1.0276    0.0000 C   0  0
   -0.6034    0.6517    0.0000 O   0  0
    0.6966    0.6517    0.0000 C   0  0
    0.0448    1.7724    0.0000 C   0  0
   -0.6034   -0.0793    0.0000 C   0  0
    1.3483    1.0241    0.0000 C   0  0
    0.6931    2.1517    0.0000 C   0  0
   -1.2586   -0.4448    0.0000 C   0  0  1  0  0  0
    0.0345   -0.4724    0.0000 O   0  0
    1.3448    1.7759    0.0000 C   0  0
   -1.2655   -1.2207    0.0000 N   0  0
   -1.9310   -0.0759    0.0000 C   0  0
    1.9931    2.1517    0.0000 N   0  3
   -0.6138   -1.5966    0.0000 C   0  0
   -2.5414   -0.4793    0.0000 C   0  0
    1.9862    3.2966    0.0000 O   0  0
    2.8897    1.8310    0.0000 O   0  5
    0.0345   -1.2172    0.0000 O   0  0
   -0.6138   -2.3448    0.0000 O   0  0
   -2.5552   -1.1621    0.0000 N   0  0
   -3.2241   -0.1517    0.0000 O   0  0
    0.6828   -1.5931    0.0000 C   0  0
    1.3310   -1.2172    0.0000 C   0  0
    0.6862   -2.3414    0.0000 C   0  0
    1.4034   -1.9414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  1
  8 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 15 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  7 10  2  0
M  CHG  2  13   1  17  -1
M  END
> <Source_Id>
C02138

> <Synonyms>
Boc-Asn-OPhNO2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Boc-Asn-OPhNO2

> <Canonical_Smiles>
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
1826

> <Molecular_Formula>
C15H19N3O7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.122302

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
    7.5903   -6.1275    0.0000 C   0  0
    6.8587   -6.4443    0.0000 C   0  0
    7.6462   -5.3254    0.0000 N   0  0
    8.3746   -6.4267    0.0000 C   0  0
    6.1057   -6.1420    0.0000 C   0  0
    8.4234   -5.1432    0.0000 C   0  0
    8.8492   -5.8182    0.0000 C   0  0
    5.3956   -6.5004    0.0000 C   0  0  2  0  0  0
    5.9787   -5.3469    0.0000 N   0  0
    8.7120   -4.4254    0.0000 C   0  0
    5.9228   -3.6269    0.0000 N   0  0
    4.8254   -5.9690    0.0000 C   0  0  1  0  0  0
    5.1988   -5.2164    0.0000 C   0  0
    8.4165   -3.7042    0.0000 C   0  0
    6.0250   -2.8318    0.0000 C   0  0
    5.1277   -3.7677    0.0000 C   0  0
    4.8745   -4.5097    0.0000 C   0  0
    8.7789   -2.9794    0.0000 C   0  0
    7.6248   -3.5848    0.0000 N   0  0
    5.3003   -2.4949    0.0000 C   0  0
    6.7497   -2.4418    0.0000 C   0  0
    4.7481   -3.0678    0.0000 C   0  0
    8.2095   -2.4274    0.0000 C   0  0
    7.4951   -2.8008    0.0000 C   0  0
    5.2934   -1.6819    0.0000 C   0  0
    3.9427   -3.0678    0.0000 C   0  0
    8.1984   -1.6184    0.0000 C   0  0
    5.9902   -1.2715    0.0000 C   0  0
    9.5733   -2.8460    0.0000 C   0  0
   10.1146   -3.5035    0.0000 C   0  0
    8.0984   -7.2355    0.0000 C   0  0
    5.3631   -7.2962    0.0000 C   0  0
    4.6585   -7.6617    0.0000 C   0  0
    4.6218   -8.4575    0.0000 C   0  0
    3.9172   -8.8272    0.0000 O   0  0
    5.2939   -8.8835    0.0000 O   0  0
    3.9762   -6.0081    0.0000 C   0  0
    9.6238   -5.8556    0.0000 C   0  0
    6.7601   -4.4788    0.0000 Mg  0  2
    7.2083   -7.2208    0.0000 C   0  0  2  0  0  0
    8.5851   -7.9315    0.0000 O   0  0
    6.7432   -7.9314    0.0000 C   0  0
    5.8945   -7.8842    0.0000 O   0  0
    7.1267   -8.6933    0.0000 O   0  0
    6.6573   -9.4038    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  1  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  1
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  6
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  1  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  CHG  1  39   2
M  END
> <Source_Id>
C02139

> <Synonyms>
Chlorophyllide
 Chlorophyllide a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorophyllide

> <Canonical_Smiles>
CCC1=C(C)\C\2=C\c3c(C=C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)O)[C@@H]5C)C6=C7N([Mg+2]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
1827

> <Molecular_Formula>
C35H34MgN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
717.158487

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   18.3494  -16.2095    0.0000 C   0  0  1  0  0  0
   19.5355  -16.8798    0.0000 C   0  0  2  0  0  0
   17.1956  -16.8798    0.0000 C   0  0  2  0  0  0
   18.3430  -14.8686    0.0000 C   0  0  2  0  0  0
   20.6192  -16.1994    0.0000 C   0  0  1  0  0  0
   19.5355  -18.2270    0.0000 C   0  0
   17.2085  -18.2399    0.0000 C   0  0
   16.0224  -16.2224    0.0000 C   0  0
   17.1956  -15.4810    0.0000 C   0  0
   19.5226  -14.1790    0.0000 C   0  0
   17.1246  -14.1725    0.0000 O   0  0
   20.6828  -14.8559    0.0000 C   0  0  2  0  0  0
   23.0163  -16.2029    0.0000 C   0  0
   18.3686  -18.9103    0.0000 C   0  0
   16.0353  -18.9232    0.0000 C   0  0
   14.8493  -16.8993    0.0000 C   0  0
   21.8495  -14.1661    0.0000 C   0  0  2  0  0  0
   20.6763  -13.4442    0.0000 C   0  0
   23.0292  -14.8365    0.0000 C   0  0
   14.8622  -18.2528    0.0000 C   0  0
   21.8431  -12.7610    0.0000 C   0  0
   13.6503  -18.9619    0.0000 O   0  0
   21.8431  -11.3556    0.0000 C   0  0
   23.2483  -12.7610    0.0000 O   0  0
   23.0614  -10.6595    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  2  0
  8 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 17 21  1  1
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C02140
HMDB01547
C02140
M_crtstrn_m
DB04652

> <Synonyms>
Corticosterone
 11beta,21-Dihydroxy-4-pregnene-3,20-dione
 Kendall's compound B
 Reichstein's substance H
Corticosterone
Corticosterone
Corticosterone
(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Corticosterone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <MMDid>
1828

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    8.5824   -8.3885    0.0000 C   0  0  2  0  0  0
    7.8736   -8.7913    0.0000 C   0  0  2  0  0  0
    9.2500   -8.7430    0.0000 C   0  0  2  0  0  0
    7.8667   -7.9754    0.0000 C   0  0
    8.5893   -7.5727    0.0000 C   0  0
    7.8701   -9.6105    0.0000 C   0  0  1  0  0  0
    7.1639   -8.3850    0.0000 C   0  0
    9.9872   -8.3850    0.0000 C   0  0  1  0  0  0
    9.2810   -9.6139    0.0000 C   0  0
    9.2948   -7.1699    0.0000 C   0  0
    8.5755  -10.0201    0.0000 C   0  0
    7.1639  -10.0167    0.0000 C   0  0  1  0  0  0
    6.4585   -8.7913    0.0000 C   0  0
   10.0010   -7.5831    0.0000 C   0  0  2  0  0  0
   11.3947   -8.4126    0.0000 C   0  0
    9.9734   -9.1216    0.0000 C   0  0
    6.4585   -9.6105    0.0000 C   0  0  2  0  0  0
    7.1674  -10.8359    0.0000 C   0  0
   10.7065   -7.1872    0.0000 C   0  0  2  0  0  0
    9.9941   -6.7672    0.0000 C   0  0
   11.4051   -7.6003    0.0000 C   0  0
    5.7530  -10.0167    0.0000 O   0  0
   10.7168   -6.3714    0.0000 C   0  0  1  0  0  0
   11.4292   -5.9721    0.0000 C   0  0
   10.0182   -5.9548    0.0000 C   0  0
   12.1311   -6.3887    0.0000 C   0  0
   12.8443   -5.9893    0.0000 C   0  0
   13.5462   -6.4059    0.0000 C   0  0
   12.8546   -5.1701    0.0000 C   0  0
   14.2586   -6.0066    0.0000 C   0  0
   13.5359   -7.2217    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  5 10  1  0
  6 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  6
 12 17  1  0
 12 18  1  6
 14 19  1  0
 14 20  1  1
 15 21  1  0
 17 22  1  1
 19 23  1  0
 23 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  1  0
  2  4  1  1
  9 11  1  0
 10 14  1  0
 13 17  1  0
 19 21  1  1
  1  2  1  0
M  END
> <Source_Id>
C02141

> <Synonyms>
Cycloeucalenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloeucalenol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
1829

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
    0.3586    0.2069    0.0000 C   0  0  1  0  0  0
   -0.3586   -0.2069    0.0000 C   0  0  1  0  0  0
    1.0724   -0.2069    0.0000 C   0  0
    0.3586    1.0310    0.0000 O   0  0
   -1.0724    0.2069    0.0000 C   0  0
   -0.3586   -1.0310    0.0000 O   0  0
    1.7862    0.2069    0.0000 O   0  0
   -1.7862   -0.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  2  0
M  END
> <Source_Id>
C02143

> <Synonyms>
D-threo-Aldose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-threo-Aldose

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)C=O

> <MMDid>
1830

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   17.8049  -14.4077    0.0000 C   0  0
   16.5889  -15.1128    0.0000 C   0  0
   19.0209  -15.1128    0.0000 C   0  0
   15.3665  -14.4077    0.0000 C   0  0
   16.5889  -16.5227    0.0000 S   0  0
   20.2433  -14.4077    0.0000 C   0  0
   14.1505  -15.1128    0.0000 C   0  0
   21.4593  -15.1128    0.0000 C   0  0
   12.9347  -14.4077    0.0000 S   0  0
   22.6817  -14.4077    0.0000 C   0  0
   23.8977  -15.1192    0.0000 O   0  0
   22.7076  -13.0882    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C02147
CPD-296
DB03760

> <Synonyms>
Dihydrolipoate
 Dihydrolipoic acid
 Dihydrothioctic acid
dihydrolipoate
Dihydrolipoic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Dihydrolipoate

> <Canonical_Smiles>
OC(=O)CCCCC(S)CCS

> <MMDid>
1831

> <Molecular_Formula>
C8H16O2S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.059172

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0793    0.0552    0.0000 C   0  0
   -0.5690   -0.3207    0.0000 C   0  0
    0.7276   -0.3207    0.0000 C   0  0
    0.0793    0.8034    0.0000 O   0  0
   -1.2207    0.0552    0.0000 C   0  0
    0.7448   -1.1379    0.0000 O   0  0
    1.3759    0.0586    0.0000 O   0  0
   -1.2207    0.8034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
M  END
> <Source_Id>
C02150

> <Synonyms>
Formylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CC=O

> <MMDid>
1832

> <Molecular_Formula>
C4H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.01096

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    4.3997  -10.8233    0.0000 C   0  0
    5.0617  -11.2060    0.0000 C   0  0  1  0  0  0
    4.3997  -10.0647    0.0000 C   0  0
    3.7411  -11.2060    0.0000 N   0  0
    5.7238  -10.8267    0.0000 N   0  0
    5.0583  -11.9716    0.0000 C   0  0
    3.0859  -10.0647    0.0000 C   0  0
    5.0549   -9.6784    0.0000 C   0  0
    3.0859  -10.8233    0.0000 C   0  0
    6.3859  -11.2095    0.0000 C   0  0
    5.7169  -10.0612    0.0000 C   0  0
    5.7169  -12.3647    0.0000 C   0  0  1  0  0  0
    2.4273   -9.6888    0.0000 C   0  0
    2.4273  -11.2060    0.0000 C   0  0
    6.3859  -11.9784    0.0000 C   0  0
    5.7204  -13.1405    0.0000 C   0  0
    1.7790  -10.0647    0.0000 C   0  0
    1.7790  -10.8233    0.0000 C   0  0
    7.0583  -12.3578    0.0000 C   0  0
    5.0445  -13.5302    0.0000 C   0  0
    6.3893  -13.5302    0.0000 C   0  0
    7.0617  -13.1371    0.0000 C   0  0
    5.0411  -14.2785    0.0000 O   0  0
    4.3962  -13.1509    0.0000 O   0  0
    6.3928  -14.3095    0.0000 O   0  0
    4.3875  -14.6458    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  2  0
  7  9  1  0
  8 11  1  0
 12 15  1  0
 17 18  2  0
 23 26  1  0
M  END
> <Source_Id>
C02151

> <Synonyms>
Geissoschizine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geissoschizine

> <Canonical_Smiles>
COC(=O)C(C=O)[C@H]1C[C@@H]2N(CCc3c2[nH]c4ccccc34)C/C/1=C/C

> <MMDid>
1833

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    0.1448   -0.4552    0.0000 C   0  0  2  0  0  0
    0.1345    0.3931    0.0000 S   0  0
   -0.5310   -0.8414    0.0000 O   0  0
    0.8241   -0.8448    0.0000 C   0  0  1  0  0  0
    0.1414    1.1724    0.0000 C   0  0
   -0.5310   -1.6241    0.0000 C   0  0  1  0  0  0
    0.8207   -1.6276    0.0000 C   0  0  2  0  0  0
    1.4931   -0.4621    0.0000 O   0  0
   -0.6000    1.5966    0.0000 C   0  0
    0.8172    1.5655    0.0000 N   0  0
    0.1414   -2.0172    0.0000 C   0  0  2  0  0  0
   -1.2069   -2.0276    0.0000 C   0  0
    1.4897   -2.0241    0.0000 O   0  0
   -1.3414    1.1759    0.0000 C   0  0
    1.4862    1.9621    0.0000 O   0  0
    0.1345   -2.7966    0.0000 O   0  0
   -1.8931   -1.6414    0.0000 O   0  0
   -1.3379    0.3172    0.0000 C   0  0
   -2.0862    1.6000    0.0000 C   0  0
    2.2207    1.4138    0.0000 S   0  0
   -2.0793   -0.1172    0.0000 C   0  0
   -2.8310    1.1690    0.0000 C   0  0
    2.8517    2.1310    0.0000 O   0  0
    1.5690    0.7379    0.0000 O   0  0
    2.9828    0.9345    0.0000 O   0  5
   -2.8276    0.3103    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
  7 11  1  0
 22 26  2  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C02153

> <Synonyms>
Glucotropeolin
 Glucotropaeolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucotropeolin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)[O-])\Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1834

> <Molecular_Formula>
C14H18NO9S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
408.041752

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.7138    0.4138    0.0000 C   0  0
   -0.7138    0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 O   0  0
    1.4276    0.0000    0.0000 O   0  0
   -1.4276    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
M  END
> <Source_Id>
C02154
HMDB01051
L-GLYCERALDEHYDE
GLYCERALD
DB02536

> <Synonyms>
Glyceraldehyde
 2,3-Dihydroxypropionaldehyde
 2,3-Dihydroxypropanal
 Glycerose
 Aldotriose
Glyceraldehyde
L-glyceraldehyde
glyceraldehyde
(2r)-2,3-Dihydroxypropanal

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Glyceraldehyde

> <Canonical_Smiles>
OCC(O)C=O

> <MMDid>
1835

> <Molecular_Formula>
C3H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.031695

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   19.4445  -14.8105    0.0000 C   0  0  1  0  0  0
   17.3267  -14.8105    0.0000 N   0  0
   20.0887  -13.6250    0.0000 C   0  0
   20.0887  -15.9499    0.0000 C   0  0
   15.9368  -13.7666    0.0000 C   0  0
   21.3952  -13.6711    0.0000 C   0  0
   19.4384  -17.0655    0.0000 O   0  0
   21.3833  -15.9499    0.0000 O   0  0
   14.7378  -14.1901    0.0000 C   0  0
   15.9368  -12.5019    0.0000 O   0  0
   22.2244  -14.7091    0.0000 C   0  0
   22.0573  -12.6212    0.0000 C   0  0
   14.8017  -15.5383    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  9 13  1  0
M  END
> <Source_Id>
C02155
HMDB00759

> <Synonyms>
Glycyl-leucine
 Glycyl-L-leucine
Glycyl-L-leucine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Glycyl-leucine

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)CN)C(=O)O

> <MMDid>
1836

> <Molecular_Formula>
C8H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.116093

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   19.0729  -15.4953    0.0000 C   0  0
   17.8624  -14.7992    0.0000 C   0  0
   20.2835  -14.7866    0.0000 C   0  0
   19.0478  -17.0322    0.0000 C   0  0
   16.6705  -15.5017    0.0000 C   0  0
   17.8560  -13.2059    0.0000 C   0  0
   20.2835  -13.3878    0.0000 C   0  0
   21.6070  -15.2132    0.0000 C   0  0
   17.8749  -17.5715    0.0000 C   0  0
   16.6705  -16.8816    0.0000 C   0  0
   15.4726  -14.8179    0.0000 C   0  0
   16.6391  -13.9909    0.0000 C   0  0
   19.0604  -12.6978    0.0000 C   0  0
   21.6195  -12.9676    0.0000 C   0  0
   20.2773  -12.0204    0.0000 C   0  0
   22.4224  -14.1028    0.0000 C   0  0
   15.4726  -17.5779    0.0000 C   0  0
   14.2933  -15.5017    0.0000 C   0  0
   23.6498  -14.0454    0.0000 O   0  0
   14.2933  -16.8816    0.0000 C   0  0
   13.1078  -17.5590    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C02159
16-ALPHA-HYDROXYSTEROID
16-BETA-HYDROXYSTEROID

> <Synonyms>
Hydroxysteroid
16-alpha-hydroxysteroid
16-beta-hydroxysteroid

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxysteroid

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1CC(O)C2

> <MMDid>
1837

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   17.5929  -13.3483    0.0000 C   0  0  2  0  0  0
   18.7912  -12.6572    0.0000 O   0  0
   16.4136  -12.6572    0.0000 C   0  0
   17.5929  -14.7240    0.0000 C   0  0  2  0  0  0
   19.9959  -13.3419    0.0000 C   0  0  2  0  0  0
   15.5894  -13.7034    0.0000 O   0  0
   18.7912  -15.4089    0.0000 C   0  0  1  0  0  0
   16.4136  -15.4089    0.0000 O   0  0
   21.4921  -12.6572    0.0000 O   0  0
   19.9959  -14.7177    0.0000 C   0  0  1  0  0  0
   14.2770  -14.8382    0.0000 C   0  0  1  0  0  0
   18.7976  -16.7910    0.0000 O   0  0
   22.3734  -11.3385    0.0000 C   0  0
   21.1878  -15.4089    0.0000 O   0  0
   13.0787  -14.1534    0.0000 O   0  0
   14.2770  -16.2140    0.0000 C   0  0  1  0  0  0
   23.5589  -12.0295    0.0000 C   0  0  2  0  0  0
   11.8805  -14.8382    0.0000 C   0  0  1  0  0  0
   13.0787  -16.9052    0.0000 C   0  0  2  0  0  0
   15.4754  -16.9052    0.0000 O   0  0
   23.5589  -13.4053    0.0000 C   0  0  2  0  0  0
   24.7509  -11.3385    0.0000 O   0  0
   11.8805  -16.2140    0.0000 C   0  0  2  0  0  0
   10.7012  -14.1534    0.0000 C   0  0
   13.0852  -18.2873    0.0000 O   0  0
   24.7509  -14.0900    0.0000 C   0  0  1  0  0  0
   22.3734  -14.0900    0.0000 O   0  0
   25.9556  -12.0295    0.0000 C   0  0
   10.7012  -16.9052    0.0000 O   0  0
    9.6423  -15.0411    0.0000 O   0  0
   25.9556  -13.4053    0.0000 C   0  0  2  0  0  0
   24.7572  -15.4721    0.0000 O   0  0
   27.1538  -11.3385    0.0000 O   0  0
   27.1538  -14.0900    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  6
  5 10  1  0
 11  6  1  6
  7 12  1  1
  9 13  1  0
 10 14  1  6
 11 15  1  0
 11 16  1  0
 17 13  1  1
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  1  0
 21 27  1  6
 22 28  1  0
 23 29  1  6
 24 30  1  0
 26 31  1  0
 26 32  1  1
 28 33  1  0
 31 34  1  6
  7 10  1  0
 19 23  1  0
 28 31  1  0
M  END
> <Source_Id>
C02160

> <Synonyms>
Isomaltotriose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isomaltotriose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1838

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   19.0054  -14.0732    0.0000 C   0  0
   19.0118  -15.4795    0.0000 C   0  0
   17.7892  -13.3699    0.0000 N   0  0
   20.2218  -13.3510    0.0000 C   0  0
   17.7955  -16.1763    0.0000 O   0  0
   20.2471  -16.1763    0.0000 C   0  0
   16.5791  -14.0794    0.0000 C   0  0
   21.4508  -14.0478    0.0000 C   0  0
   16.5791  -15.4733    0.0000 C   0  0
   21.4062  -15.4668    0.0000 C   0  0
   15.3692  -13.3953    0.0000 C   0  0
   22.6417  -13.3446    0.0000 N   0  0
   15.3692  -16.1763    0.0000 C   0  0
   22.6034  -16.1510    0.0000 O   0  0
   14.1783  -14.0794    0.0000 C   0  0
   14.1783  -15.4733    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 13 16  2  0
  7  9  2  0
  8 10  1  0
 15 16  1  0
M  END
> <Source_Id>
C02161

> <Synonyms>
Isophenoxazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isophenoxazine

> <Canonical_Smiles>
NC1=CC2=Nc3ccccc3OC2=CC1=O

> <MMDid>
1839

> <Molecular_Formula>
C12H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.058578

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   18.8640  -15.4653    0.0000 C   0  0
   18.8640  -14.0614    0.0000 C   0  0
   17.6514  -16.1737    0.0000 C   0  0
   20.0891  -16.1673    0.0000 O   0  0
   17.6514  -13.3658    0.0000 C   0  0
   20.0828  -13.3467    0.0000 C   0  0
   16.4454  -15.4653    0.0000 C   0  0
   17.6450  -17.4186    0.0000 O   0  0
   21.2507  -15.4653    0.0000 C   0  0
   16.4454  -14.0614    0.0000 C   0  0
   17.6450  -12.1847    0.0000 O   0  0
   21.3079  -14.0487    0.0000 C   0  0
   15.1116  -15.8930    0.0000 O   0  0
   16.4389  -18.1077    0.0000 C   0  0
   22.4504  -16.1610    0.0000 O   0  0
   15.1116  -13.6339    0.0000 C   0  0
   18.9147  -11.4192    0.0000 C   0  0
   14.2948  -14.7506    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
  7 10  2  0
  9 12  1  0
 16 18  2  0
M  END
> <Source_Id>
C02162

> <Synonyms>
Isopimpinellin
 5,8-Dimethoxypsoralen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopimpinellin

> <Canonical_Smiles>
COc1c2OC(=O)C=Cc2c(OC)c3ccoc13

> <MMDid>
1840

> <Molecular_Formula>
C13H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.052825

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
    0.8483    0.5276    0.0000 C   0  0
    0.0724    0.5241    0.0000 C   0  0
    1.5241    0.9207    0.0000 C   0  0  2  0  0  0
   -0.6069    0.9207    0.0000 C   0  0
    2.2034    0.5345    0.0000 C   0  0
    1.5172    1.7069    0.0000 O   0  0
   -1.2621    0.5448    0.0000 C   0  0
    2.8759    0.9310    0.0000 C   0  0
   -1.9207    0.9207    0.0000 C   0  0
    3.5552    0.5414    0.0000 C   0  0
   -2.5724    0.5483    0.0000 C   0  0
    4.2276    0.9379    0.0000 C   0  0
   -3.3276    0.5517    0.0000 C   0  0  1  0  0  0
    4.9103    0.5517    0.0000 O   0  0
    4.2207    1.7207    0.0000 O   0  0
   -3.9345   -0.7448    0.0000 C   0  0
   -3.3345    1.3759    0.0000 O   0  0
   -3.3241   -2.0483    0.0000 C   0  0
   -2.5655   -2.0448    0.0000 C   0  0
   -1.9172   -1.6621    0.0000 C   0  0
   -1.2552   -2.0379    0.0000 C   0  0
   -0.6034   -1.6552    0.0000 C   0  0
    0.0621   -2.0276    0.0000 C   0  0
    0.6034   -1.5345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C02165
HMDB01085
LMFA03020001

> <Synonyms>
Leukotriene B4
 (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate
 (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate
Leukotriene B4
LMFA03020001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
1841

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 43 42  0  0  1  0            999 V2000
   21.1634  -14.2917    0.0000 C   0  0  2  0  0  0
   20.5041  -13.1366    0.0000 C   0  0
   20.5101  -15.5226    0.0000 N   0  0
   22.4876  -14.2917    0.0000 C   0  0
   19.1741  -13.1425    0.0000 S   0  0
   21.1691  -16.6775    0.0000 C   0  0
   23.1643  -15.4526    0.0000 N   0  0
   23.1643  -13.1309    0.0000 O   0  0
   18.5441  -11.4625    0.0000 C   0  0  1  0  0  0
   20.5158  -17.8268    0.0000 C   0  0
   22.4993  -16.6775    0.0000 O   0  0
   24.7101  -15.4526    0.0000 C   0  0
   19.6875  -10.8033    0.0000 C   0  0  2  0  0  0
   17.3775  -10.7975    0.0000 C   0  0
   19.1800  -17.8326    0.0000 C   0  0
   25.3693  -16.6775    0.0000 C   0  0
   20.8484  -11.4683    0.0000 C   0  0
   19.6875   -9.4616    0.0000 O   0  0
   16.2282  -11.4625    0.0000 C   0  0
   18.5091  -18.9934    0.0000 C   0  0  1  0  0  0
   26.7051  -16.6717    0.0000 O   0  0
   24.7101  -17.8268    0.0000 O   0  0
   22.0033  -10.8033    0.0000 C   0  0
   15.0733  -10.7975    0.0000 C   0  0
   17.1791  -18.9934    0.0000 C   0  0
   19.1858  -20.1426    0.0000 N   0  0
   23.1584  -11.4683    0.0000 C   0  0
   13.9124  -11.4566    0.0000 C   0  0
   16.5141  -17.8383    0.0000 O   0  0
   16.5141  -20.1485    0.0000 O   0  0
   24.3135  -10.8092    0.0000 C   0  0
   12.7573  -10.7975    0.0000 C   0  0
   25.4684  -11.4742    0.0000 O   0  0
   24.3135   -9.4325    0.0000 O   0  0
   11.4273  -10.8033    0.0000 C   0  0
   10.2898  -13.0375    0.0000 C   0  0
   11.3456  -15.3184    0.0000 C   0  0
   12.6758  -15.3125    0.0000 C   0  0
   13.8250  -14.6358    0.0000 C   0  0
   14.9975  -15.3008    0.0000 C   0  0
   16.1407  -14.6241    0.0000 C   0  0
   17.3075  -15.2834    0.0000 C   0  0
   18.2584  -14.4199    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  9  5  1  6
  6 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  1
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 23 27  1  0
 24 28  2  0
 25 29  1  0
 25 30  2  0
 27 31  1  0
 28 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source_Id>
C02166
HMDB01198
LMFA03020003

> <Synonyms>
Leukotriene C4
Leukotriene C4
LMFA03020003

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene C4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
1842

> <Molecular_Formula>
C30H47N3O9S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.303303

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.6134  -15.1516    0.0000 C   0  0
   18.3909  -15.8622    0.0000 C   0  0
   19.6326  -13.6921    0.0000 C   0  0
   17.1874  -15.1644    0.0000 C   0  0
   18.3909  -17.2511    0.0000 O   0  0
   20.8488  -13.0137    0.0000 C   0  0
   18.4356  -12.9752    0.0000 O   0  0
   15.9777  -15.8622    0.0000 C   0  0
   22.0395  -13.7306    0.0000 O   0  0
   20.8616  -11.6883    0.0000 O   0  0
   15.9840  -17.2576    0.0000 C   0  0
   14.7742  -17.9488    0.0000 O   0  0
   17.1874  -17.9488    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C02167

> <Synonyms>
Maleylpyruvate
 Maleylpyruvic acid
 3-Maleylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maleylpyruvate

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)CC(=O)C(=O)O

> <MMDid>
1843

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   16.5885  -16.4952    0.0000 C   0  0
   16.5885  -15.0954    0.0000 C   0  0
   15.3763  -14.3954    0.0000 C   0  0
   14.1639  -15.0954    0.0000 C   0  0
   14.1639  -16.4952    0.0000 C   0  0
   15.3763  -17.1951    0.0000 C   0  0
   15.3763  -12.9956    0.0000 C   0  0
   14.1633  -12.2953    0.0000 O   0  0
   16.5878  -12.2961    0.0000 O   0  0
   17.8008  -14.3954    0.0000 N   0  0
   19.0137  -15.0958    0.0000 C   0  0
   19.0137  -16.4952    0.0000 C   0  0
   20.2260  -17.1951    0.0000 C   0  0
   21.4384  -16.4952    0.0000 C   0  0
   21.4384  -15.0958    0.0000 C   0  0
   20.2260  -14.3958    0.0000 C   0  0
   20.2261  -12.9956    0.0000 C   0  0
   22.6530  -14.3944    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 16 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C02168
D00151
DB00784

> <Synonyms>
Mefenamic acid
Mefenamic acid (JP15/USP/INN)
 Ponstel (TN)
Mefenamic acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mefenamic acid

> <Canonical_Smiles>
Cc1cccc(Nc2ccccc2C(=O)O)c1C

> <MMDid>
1844

> <Molecular_Formula>
C15H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.110279

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   19.0062  -14.7994    0.0000 C   0  0
   19.0505  -16.1938    0.0000 C   0  0
   17.8175  -14.0734    0.0000 C   0  0
   20.2334  -14.1246    0.0000 C   0  0
   17.8169  -16.8685    0.0000 O   0  0
   20.2522  -16.9263    0.0000 O   0  0
   16.5902  -14.7416    0.0000 O   0  0
   17.8432  -12.6725    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C02170
HMDB00202
CPD-546
DB04183

> <Synonyms>
Methylmalonate
 Methylmalonic acid
Methylmalonic acid
methylmalonate
Methylmalonic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Methylmalonate

> <Canonical_Smiles>
CC(C(=O)O)C(=O)O

> <MMDid>
1845

> <Molecular_Formula>
C4H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.02661

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.8338  -14.6268    0.0000 C   0  0
   17.8338  -13.2856    0.0000 C   0  0
   18.9922  -15.2974    0.0000 N   0  0
   16.6694  -15.3036    0.0000 C   0  0
   20.1504  -13.2856    0.0000 C   0  0
   16.6694  -12.6210    0.0000 C   0  0
   20.1504  -14.6268    0.0000 C   0  0
   18.9922  -16.6966    0.0000 C   0  0
   15.5232  -14.6268    0.0000 C   0  0
   21.0894  -12.3468    0.0000 O   0  0
   15.5232  -13.2856    0.0000 C   0  0
   21.3028  -15.2852    0.0000 O   0  0
   20.1444  -17.3610    0.0000 C   0  0
   17.7060  -17.4310    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  8 14  2  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C02172
N-ACETYLISATIN

> <Synonyms>
N-Acetylisatin
N-acetylisatin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetylisatin

> <Canonical_Smiles>
CC(=O)N1C(=O)C(=O)c2ccccc12

> <MMDid>
1846

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.8588  -15.0259    0.0000 C   0  0
   17.8588  -13.6351    0.0000 O   0  0
   16.6541  -15.7245    0.0000 C   0  0
   19.0830  -15.7245    0.0000 C   0  0
   19.0636  -12.9302    0.0000 S   0  0
   16.6541  -17.1343    0.0000 C   0  0
   19.0830  -17.1343    0.0000 C   0  0
   20.2622  -12.2253    0.0000 O   0  0
   19.7686  -14.1351    0.0000 O   0  0
   18.3587  -11.7318    0.0000 O   0  0
   17.8588  -17.8456    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  5 10  2  0
  6 11  2  0
  7 11  1  0
M  END
> <Source_Id>
C02180

> <Synonyms>
Phenylsulfate
 Phenol sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylsulfate

> <Canonical_Smiles>
OS(=O)(=O)Oc1ccccc1

> <MMDid>
1847

> <Molecular_Formula>
C6H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.998681

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.2525  -14.4318    0.0000 C   0  0
   17.2460  -13.0356    0.0000 O   0  0
   16.0483  -15.1301    0.0000 C   0  0
   18.4759  -15.1301    0.0000 C   0  0
   18.4502  -12.3373    0.0000 C   0  0
   16.0483  -16.5328    0.0000 C   0  0
   18.4759  -16.5328    0.0000 C   0  0
   19.6608  -13.0292    0.0000 C   0  0
   17.2525  -17.2502    0.0000 C   0  0
   19.6608  -14.4255    0.0000 O   0  0
   20.8650  -12.3247    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  7  9  1  0
M  END
> <Source_Id>
C02181

> <Synonyms>
Phenoxyacetate
 Phenoxyacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenoxyacetate

> <Canonical_Smiles>
OC(=O)COc1ccccc1

> <MMDid>
1848

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.2005  -16.1739    0.0000 C   0  0
   17.2005  -14.7661    0.0000 C   0  0
   18.4037  -16.8844    0.0000 C   0  0
   15.9908  -16.8651    0.0000 O   0  0
   18.4037  -14.0684    0.0000 C   0  0
   19.6260  -16.1739    0.0000 C   0  0
   19.6260  -14.7661    0.0000 C   0  0
   18.4037  -12.6796    0.0000 O   0  0
   20.8355  -16.8651    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  2  0
M  END
> <Source_Id>
C02183
CPD-16
D00152

> <Synonyms>
Phloroglucinol
 1,3,5-Benzenetriol
 1,3,5-Trihydroxybenzene
phloroglucinol
Phloroglucinol (JAN)
 Dilospan S (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phloroglucinol

> <Canonical_Smiles>
Oc1cc(O)cc(O)c1

> <MMDid>
1849

> <Molecular_Formula>
C6H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.031695

$$$$

  SciTegic01210910582D

 65 65  0  0  0  0            999 V2000
   -4.0000    0.2690    0.0000 C   0  0
   -4.7207   -0.1517    0.0000 C   0  0
   -4.0000    1.1069    0.0000 C   0  0
   -3.2862   -0.1448    0.0000 C   0  0
   -5.4379    0.2690    0.0000 C   0  0
   -4.7241   -0.9759    0.0000 O   0  0
   -4.7207    1.5172    0.0000 C   0  0
   -2.5690    0.2690    0.0000 C   0  0
   -5.4379    1.1069    0.0000 C   0  0
   -6.1552   -0.1414    0.0000 C   0  0
   -4.7241    2.3448    0.0000 O   0  0
   -1.8552   -0.1414    0.0000 C   0  0
   -6.1552    1.5172    0.0000 C   0  0
   -1.1414    0.2793    0.0000 C   0  0
   -1.8552   -0.9586    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
   -0.2931   -0.1310    0.0000 C   0  0
    0.4207    0.2828    0.0000 C   0  0
    1.1379   -0.1276    0.0000 C   0  0
    1.8483    0.2862    0.0000 C   0  0
    1.1414   -0.9552    0.0000 C   0  0
    2.7483   -0.1276    0.0000 C   0  0
    3.4586    0.2897    0.0000 C   0  0
    4.1793   -0.1241    0.0000 C   0  0
    4.8897    0.2897    0.0000 C   0  0
    4.1793   -0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
  7  9  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30
M  SAL   1 15  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
M  SAL   1 15  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
M  SBL   1  2  15  60
M  SPA   1  5  16  17  18  19  20
M  SMT   1 9
M  SDI   1  4   -0.7310   -0.3724   -0.7310    0.5379
M  SDI   1  4    2.2483    0.5379    2.2483   -0.3724
M  END
> <Source_Id>
C02184

> <Synonyms>
Plastoquinal-9

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plastoquinal-9

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC1=CC(O)C(=C(C)C1=O)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
1850

> <Molecular_Formula>
C63H98O2

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.75668

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   12.9688  -15.4815    0.0000 C   0  0
   11.7482  -16.1946    0.0000 C   0  0
   12.9688  -14.0683    0.0000 C   0  0
   14.1828  -16.1752    0.0000 C   0  0
   10.5342  -15.4815    0.0000 C   0  0
   11.7419  -17.5949    0.0000 O   0  0
   11.7482  -13.3682    0.0000 C   0  0
   15.3906  -15.4751    0.0000 C   0  0
   10.5342  -14.0683    0.0000 C   0  0
    9.3202  -16.1752    0.0000 C   0  0
   11.7419  -12.0442    0.0000 O   0  0
   16.6046  -16.1752    0.0000 C   0  0
    9.3265  -13.3682    0.0000 C   0  0
   17.8123  -15.4751    0.0000 C   0  0
   16.6046  -17.5692    0.0000 C   0  0
   19.0200  -16.1689    0.0000 C   0  0
   20.2277  -15.4686    0.0000 C   0  0
   21.4417  -16.1625    0.0000 C   0  0
   22.6495  -15.4623    0.0000 C   0  0
   21.4417  -17.5629    0.0000 C   0  0
   23.8635  -16.1560    0.0000 C   0  0
   25.0712  -15.4558    0.0000 C   0  0
   26.2787  -16.1560    0.0000 C   0  0
   27.4929  -15.4558    0.0000 C   0  0
   26.2152  -17.5500    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  9  1  0
M  END
> <Source_Id>
C02185

> <Synonyms>
Plastoquinol-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plastoquinol-1

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC1=CC(O)C(=C(C)C1O)C)\C)\C)C

> <MMDid>
1851

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
   26.3521  -20.1555    0.0000 C   0  0
   25.0812  -20.7047    0.0000 C   0  0
   26.4534  -18.7657    0.0000 N   0  0
   27.7116  -20.6750    0.0000 C   0  0
   23.7813  -20.1800    0.0000 C   0  0
   27.7942  -18.4511    0.0000 C   0  0
   28.5345  -19.6193    0.0000 C   0  0
   22.5469  -20.7995    0.0000 C   0  0
   23.5599  -18.8020    0.0000 N   0  0
   28.2957  -17.2035    0.0000 C   0  0
   23.4584  -15.8198    0.0000 N   0  0
   21.5557  -19.8809    0.0000 C   0  0
   22.2005  -18.5816    0.0000 C   0  0
   27.7826  -15.9573    0.0000 C   0  0
   23.6310  -14.4417    0.0000 C   0  0
   22.0804  -16.0647    0.0000 C   0  0
   21.6457  -17.3530    0.0000 C   0  0
   28.4086  -14.6983    0.0000 C   0  0
   26.4104  -15.7416    0.0000 N   0  0
   22.3860  -13.8518    0.0000 C   0  0
   24.8902  -13.7690    0.0000 C   0  0
   21.4253  -14.8474    0.0000 C   0  0
   27.4188  -13.7376    0.0000 C   0  0
   26.1912  -14.3824    0.0000 C   0  0
   22.3672  -12.4436    0.0000 C   0  0
   20.0298  -14.8474    0.0000 C   0  0
   27.4071  -12.3362    0.0000 C   0  0
   23.5793  -11.7363    0.0000 C   0  0
   29.7925  -14.6757    0.0000 C   0  0
   27.7447  -22.1536    0.0000 C   0  0
   28.9366  -22.9178    0.0000 C   0  0
   28.9072  -24.3881    0.0000 C   0  0
   30.1693  -25.1523    0.0000 O   0  0
   27.6157  -25.1015    0.0000 O   0  0
   22.5549  -22.1786    0.0000 C   0  0
   21.2669  -22.8170    0.0000 C   0  0
   21.2749  -24.1961    0.0000 C   0  0
   19.9868  -24.8347    0.0000 O   0  0
   22.3681  -24.9368    0.0000 O   0  0
   20.0793  -19.8769    0.0000 C   0  0
   29.8778  -19.6124    0.0000 C   0  0
   30.5299  -15.9067    0.0000 C   0  0
 11 15  1  0
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
  1  2  2  0
  4 30  1  0
  1  3  1  0
 30 31  1  0
  1  4  1  0
 31 32  1  0
  2  5  1  0
 32 33  2  0
  3  6  1  0
 32 34  1  0
  4  7  2  0
  8 35  1  0
  5  8  1  0
 35 36  1  0
  5  9  2  0
 36 37  1  0
  6 10  2  0
 37 38  1  0
  8 12  2  0
 37 39  2  0
  9 13  1  0
 12 40  1  0
 10 14  1  0
  7 41  1  0
 29 42  2  0
M  END
> <Source_Id>
C02191

> <Synonyms>
Protoporphyrin
 Protoporphyrin IX
 Porphyrinogen IX

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)C(=C3CCC(=O)O)C

> <MMDid>
1852

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   17.8379  -14.8646    0.0000 C   0  0
   18.9921  -15.5276    0.0000 C   0  0
   17.8379  -13.4563    0.0000 N   0  0
   16.6837  -15.5276    0.0000 C   0  0
   18.9921  -16.9358    0.0000 O   0  0
   20.1523  -14.8646    0.0000 O   0  0
   19.3542  -12.6336    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C02193

> <Synonyms>
Pyruvate oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyruvate oxime

> <Canonical_Smiles>
C\C(=N\O)\C(=O)O

> <MMDid>
1853

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   19.9705  -13.7549    0.0000 C   0  0
   21.1803  -14.4542    0.0000 C   0  0
   18.7670  -14.4606    0.0000 C   0  0
   19.9578  -12.3497    0.0000 C   0  0
   22.3965  -13.7423    0.0000 C   0  0
   21.1930  -15.8531    0.0000 C   0  0
   18.7670  -15.8468    0.0000 C   0  0
   17.5697  -13.7737    0.0000 C   0  0
   21.1741  -11.6439    0.0000 C   0  0
   22.4028  -12.3370    0.0000 C   0  0
   23.7260  -14.1706    0.0000 C   0  0
   19.9831  -16.5400    0.0000 C   0  0
   17.5697  -16.5462    0.0000 C   0  0
   16.3788  -14.4606    0.0000 C   0  0
   23.7386  -11.9149    0.0000 C   0  0
   24.5515  -13.0554    0.0000 C   0  0
   16.3788  -15.8468    0.0000 C   0  0
   15.1879  -16.5274    0.0000 O   0  0
   13.6820  -16.5021    0.0000 S   0  0
   12.2382  -16.5021    0.0000 O   0  0
   13.6182  -15.1347    0.0000 O   0  0
   13.6820  -17.9130    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  7 12  1  0
  9 10  1  0
 14 17  1  0
 15 16  1  0
M  END
> <Source_Id>
C02195

> <Synonyms>
Steryl sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Steryl sulfate

> <Canonical_Smiles>
OS(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1

> <MMDid>
1854

> <Molecular_Formula>
C17H28O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.170831

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   24.3153  -17.9421    0.0000 C   0  0  2  0  0  0
   23.0901  -18.6479    0.0000 C   0  0  2  0  0  0
   25.5171  -18.6479    0.0000 C   0  0  2  0  0  0
   24.3153  -16.5419    0.0000 C   0  0
   23.0901  -20.0656    0.0000 C   0  0
   21.8766  -17.9421    0.0000 C   0  0
   23.0901  -17.3295    0.0000 C   0  0
   26.7248  -17.9653    0.0000 C   0  0  1  0  0  0
   25.5171  -20.0656    0.0000 C   0  0
   25.5171  -15.8768    0.0000 C   0  0
   24.3153  -20.7657    0.0000 C   0  0
   21.8766  -20.7657    0.0000 C   0  0
   20.6690  -18.6479    0.0000 C   0  0
   26.7248  -16.5943    0.0000 C   0  0  2  0  0  0
   27.9384  -18.6713    0.0000 C   0  0
   20.6690  -20.0656    0.0000 C   0  0
   27.9267  -15.8942    0.0000 O   0  0
   26.7248  -15.1533    0.0000 C   0  0
   29.1460  -17.9945    0.0000 C   0  0
   29.1460  -16.5943    0.0000 C   0  0
   30.3535  -15.8942    0.0000 O   0  0
   19.4596  -20.7623    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  8 14  1  0
  8 15  1  1
 12 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 17 20  1  0
 20 21  2  0
  9 11  1  0
 10 14  1  0
 13 16  1  0
 19 20  1  0
 16 22  2  0
M  END
> <Source_Id>
C02197
DB00894

> <Synonyms>
Testolactone
Testolactone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Testolactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
1855

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   13.3808  -12.8019    0.0000 C   0  0  2  0  0  0
   14.5810  -13.4905    0.0000 C   0  0  1  0  0  0
   12.1870  -13.4905    0.0000 C   0  0
   13.3746  -14.1853    0.0000 O   0  0
   14.5810  -14.8801    0.0000 C   0  0  2  0  0  0
   15.7875  -12.7830    0.0000 C   0  0
   12.1870  -14.8801    0.0000 C   0  0  1  0  0  0
   13.3808  -15.5812    0.0000 O   0  0
   15.7939  -15.5749    0.0000 C   0  0
   17.0003  -13.4778    0.0000 C   0  0
   17.0066  -14.8548    0.0000 C   0  0
   18.3711  -13.5414    0.0000 C   0  0
   18.2068  -15.5244    0.0000 C   0  0  2  0  0  0
   19.5902  -12.7513    0.0000 C   0  0
   19.3817  -14.8169    0.0000 C   0  0
   18.2259  -16.8951    0.0000 O   0  0
   20.7904  -13.4335    0.0000 C   0  0
   20.5820  -15.4865    0.0000 C   0  0
   21.9716  -12.7325    0.0000 C   0  0
   21.7631  -14.7790    0.0000 C   0  0
   23.1654  -13.4146    0.0000 C   0  0
   23.2348  -15.5244    0.0000 C   0  0
   24.3530  -12.7134    0.0000 O   0  0
   23.1845  -14.7032    0.0000 O   0  0
   24.6626  -14.7601    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  9 11  2  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  7  4  1  6
  7  8  1  0
M  END
> <Source_Id>
C02198
HMDB01452
LMFA03030001

> <Synonyms>
Thromboxane A2
 (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13- dienoate
 (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13- dien-1-oic acid
Thromboxane A2
LMFA03030001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thromboxane A2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
1856

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   31.6124  -28.3178    0.0000 C   0  0
   32.6820  -26.0904    0.0000 N   0  0
   30.4924  -27.4998    0.0000 O   0  0
   31.2097  -29.5951    0.0000 C   0  0  1  0  0  0
   31.5053  -25.3857    0.0000 C   0  0
   33.8899  -25.3857    0.0000 C   0  0
   29.3975  -28.2926    0.0000 C   0  0  1  0  0  0
   29.8442  -29.5951    0.0000 C   0  0  1  0  0  0
   32.0213  -30.7025    0.0000 O   0  0
   31.5053  -24.0015    0.0000 N   0  0
   30.3161  -26.0652    0.0000 O   0  0
   33.8899  -24.0015    0.0000 C   0  0
   28.0951  -27.8711    0.0000 C   0  0
   29.0388  -30.7087    0.0000 O   0  0
   32.6882  -23.3155    0.0000 C   0  0
   27.8058  -26.5370    0.0000 O   0  0
   32.6882  -21.9501    0.0000 O   0  0
   26.4340  -26.5308    0.0000 P   0  0
   25.0624  -26.5308    0.0000 O   0  0
   26.4340  -25.1654    0.0000 O   0  0
   26.4278  -27.9025    0.0000 O   0  0
   23.6969  -26.5308    0.0000 P   0  0
   22.3253  -26.5308    0.0000 O   0  0
   23.6969  -25.1654    0.0000 O   0  0
   23.6969  -27.9025    0.0000 O   0  0
   21.1362  -27.2104    0.0000 C   0  0  2  0  0  0
   21.1362  -28.5694    0.0000 C   0  0  1  0  0  0
   19.9596  -26.5308    0.0000 O   0  0
   19.9596  -29.2615    0.0000 C   0  0  1  0  0  0
   22.3253  -29.2615    0.0000 O   0  0
   18.7640  -27.2104    0.0000 C   0  0  2  0  0  0
   18.7640  -28.5694    0.0000 C   0  0  2  0  0  0
   19.9596  -30.6333    0.0000 O   0  0
   17.5811  -26.5245    0.0000 C   0  0
   17.5875  -29.2615    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  6
 32 35  1  1
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C02199

> <Synonyms>
UDP-L-rhamnose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-rhamnose

> <Canonical_Smiles>
C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1857

> <Molecular_Formula>
C15H24N2O16P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.060112

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   31.5673  -28.2943    0.0000 C   0  0  2  0  0  0
   32.7040  -26.0729    0.0000 N   0  0
   30.4440  -27.4784    0.0000 O   0  0
   31.1594  -29.5680    0.0000 C   0  0  1  0  0  0
   31.5306  -25.3702    0.0000 C   0  0
   33.9087  -25.3702    0.0000 C   0  0
   29.3586  -28.2629    0.0000 C   0  0  1  0  0  0
   29.7977  -29.5680    0.0000 C   0  0  1  0  0  0
   31.9688  -30.6725    0.0000 O   0  0
   31.5306  -23.9897    0.0000 N   0  0
   30.3446  -26.0416    0.0000 O   0  0
   33.9087  -23.9897    0.0000 C   0  0
   28.0597  -27.8488    0.0000 C   0  0
   29.0009  -30.6789    0.0000 O   0  0
   32.7102  -23.3057    0.0000 C   0  0
   27.7647  -26.5186    0.0000 O   0  0
   32.7040  -22.0077    0.0000 O   0  0
   26.4030  -26.5122    0.0000 P   0  0
   25.0351  -26.5122    0.0000 O   0  0
   26.4030  -25.1505    0.0000 O   0  0
   26.3968  -27.8801    0.0000 O   0  0
   23.6734  -26.5122    0.0000 P   0  0
   22.2992  -26.5060    0.0000 O   0  0
   23.6734  -25.1505    0.0000 O   0  0
   23.6734  -27.8801    0.0000 O   0  0
   21.1132  -27.1837    0.0000 C   0  0  1  0  0  0
   19.9147  -26.4871    0.0000 O   0  0
   21.1645  -28.5516    0.0000 C   0  0  1  0  0  0
   18.7162  -27.1711    0.0000 C   0  0  1  0  0  0
   19.8960  -29.2356    0.0000 C   0  0  2  0  0  0
   22.3378  -29.2482    0.0000 N   0  0
   18.7162  -28.5516    0.0000 C   0  0  2  0  0  0
   17.5365  -26.4871    0.0000 C   0  0
   19.8896  -30.6850    0.0000 O   0  0
   17.5365  -29.2292    0.0000 O   0  0
   17.5365  -25.1254    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C02200

> <Synonyms>
UDP-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-glucosamine

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
1858

> <Molecular_Formula>
C15H25N3O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.071011

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   19.0096  -15.4728    0.0000 C   0  0
   17.7849  -16.1844    0.0000 C   0  0
   19.0096  -14.0619    0.0000 C   0  0
   20.2152  -16.1653    0.0000 O   0  0
   16.5793  -15.4728    0.0000 C   0  0
   17.7784  -17.5760    0.0000 O   0  0
   17.7849  -13.3631    0.0000 C   0  0
   20.2215  -17.5631    0.0000 C   0  0
   16.5793  -14.0619    0.0000 C   0  0
   16.5728  -18.2748    0.0000 C   0  0
   17.7784  -11.9715    0.0000 C   0  0
   16.5728  -11.2725    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 11 12  2  0
  7  9  1  0
M  END
> <Source_Id>
C02201
VERATRALDEHYDE

> <Synonyms>
Veratraldehyde
 Veratric aldehyde
 3,4-Dimethoxybenzaldehyde
veratraldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Veratraldehyde

> <Canonical_Smiles>
COc1ccc(C=O)cc1OC

> <MMDid>
1859

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   17.7759  -12.9995    0.0000 C   0  0  1  0  0  0
   16.5592  -12.2952    0.0000 C   0  0
   18.9809  -12.2952    0.0000 C   0  0
   17.7759  -14.4026    0.0000 N   0  0
   15.3484  -12.9995    0.0000 C   0  0
   20.4017  -13.0695    0.0000 N   0  0
   18.9809  -11.0381    0.0000 O   0  0
   16.5592  -15.0953    0.0000 C   0  0
   15.3484  -14.3967    0.0000 C   0  0
   14.1375  -12.2952    0.0000 C   0  0
   21.6184  -12.3710    0.0000 C   0  0  2  0  0  0
   16.5592  -16.4924    0.0000 C   0  0
   14.1375  -15.0953    0.0000 C   0  0
   12.9208  -12.9995    0.0000 C   0  0
   22.8294  -13.0755    0.0000 C   0  0
   21.6184  -10.9681    0.0000 C   0  0
   15.3425  -17.1910    0.0000 C   0  0
   17.7702  -17.1910    0.0000 C   0  0
   12.9208  -14.3967    0.0000 C   0  0
   22.8294  -14.4726    0.0000 C   0  0
   22.8351  -10.2752    0.0000 N   0  3
   15.3425  -18.5882    0.0000 C   0  0
   17.7702  -18.5939    0.0000 C   0  0
   21.6184  -15.1653    0.0000 C   0  0
   24.0460  -15.1653    0.0000 C   0  0
   24.0460  -11.1838    0.0000 N   0  5
   16.5535  -19.2868    0.0000 C   0  0
   21.6184  -16.5624    0.0000 C   0  0
   24.0460  -16.5624    0.0000 C   0  0
   22.8294  -17.2668    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
 11  6  1  1
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  3  0
 22 27  2  0
 24 28  1  0
 25 29  2  0
 28 30  2  0
 14 19  2  0
 23 27  1  0
 29 30  1  0
M  CHG  2  21   1  26  -1
M  END
> <Source_Id>
C02202

> <Synonyms>
Z-Phe-Phe-CHN2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Z-Phe-Phe-CHN2

> <Canonical_Smiles>
O=C(N[C@@H](C[N+]#[NH-])Cc1ccccc1)[C@H](Cc2ccccc2)NCc3ccccc3

> <MMDid>
1860

> <Molecular_Formula>
C25H28N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.226311

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   -0.1724    0.7379    0.0000 C   0  0  1  0  0  0
   -0.7552    1.2345    0.0000 C   0  0
    0.5379    0.9897    0.0000 C   0  0
   -0.1724   -0.0103    0.0000 N   0  0
   -1.4000    0.8517    0.0000 C   0  0
    1.6103    0.6793    0.0000 N   0  0
    0.5483    1.6690    0.0000 O   0  0
   -0.8241   -0.3828    0.0000 C   0  0
   -1.4000    0.1000    0.0000 C   0  0
   -2.0483    1.2345    0.0000 C   0  0
    2.3172    0.9207    0.0000 C   0  0  2  0  0  0
   -0.8276   -1.1310    0.0000 C   0  0
   -2.0483   -0.2793    0.0000 C   0  0
   -2.7103    0.8517    0.0000 C   0  0
    2.9724    0.5241    0.0000 C   0  0
    2.3276    1.6724    0.0000 N   0  0
   -1.4793   -1.5069    0.0000 C   0  0
   -0.1828   -1.5069    0.0000 C   0  0
   -2.7103    0.1000    0.0000 C   0  0
    2.9621   -0.2241    0.0000 C   0  0
    3.3966    2.0862    0.0000 O   0  0
   -1.4862   -2.2552    0.0000 C   0  0
   -0.1793   -2.2552    0.0000 C   0  0
   -3.3586   -0.2759    0.0000 O   0  0
    3.6034   -0.6103    0.0000 C   0  0
    2.3034   -0.5897    0.0000 C   0  0
   -0.8310   -2.6310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
 11  6  1  1
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 22 27  1  0
 14 19  2  0
 23 27  2  0
M  END
> <Source_Id>
C02203

> <Synonyms>
Z-Tyr-Leu-NHOH

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Z-Tyr-Leu-NHOH

> <Canonical_Smiles>
CC(C)C[C@H](NO)NC(=O)[C@H](Cc1ccc(O)cc1)NCc2ccccc2

> <MMDid>
1861

> <Molecular_Formula>
C21H29N3O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.220892

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   18.4403  -15.4824    0.0000 C   0  0  2  0  0  0
   19.6631  -14.7717    0.0000 C   0  0  1  0  0  0
   17.2366  -14.7717    0.0000 C   0  0  1  0  0  0
   18.4403  -16.8781    0.0000 O   0  0
   19.6631  -13.3632    0.0000 C   0  0  2  0  0  0
   20.8733  -15.4696    0.0000 O   0  0
   17.2366  -13.3632    0.0000 C   0  0
   16.0265  -15.4631    0.0000 O   0  0
   18.4403  -12.6717    0.0000 O   0  0
   20.8668  -12.6652    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7  9  1  0
M  END
> <Source_Id>
C02204

> <Synonyms>
alpha-D-Lyxose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Lyxose

> <Canonical_Smiles>
O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
1862

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   19.0159  -15.3129    0.0000 C   0  0  2  0  0  0
   17.8390  -14.6387    0.0000 C   0  0
   20.1925  -14.6387    0.0000 C   0  0  1  0  0  0
   19.0342  -16.7103    0.0000 O   0  0
   17.8390  -13.2903    0.0000 C   0  0  1  0  0  0
   16.6684  -15.3191    0.0000 C   0  0
   20.1803  -13.2780    0.0000 C   0  0
   21.3571  -15.3436    0.0000 C   0  0  1  0  0  0
   21.3179  -16.7103    0.0000 C   0  0
   19.0036  -12.6039    0.0000 C   0  0
   16.6684  -12.6222    0.0000 C   0  0
   17.8207  -11.8142    0.0000 C   0  0
   15.5100  -14.6387    0.0000 C   0  0
   16.6622  -16.7192    0.0000 C   0  0
   22.5155  -14.6755    0.0000 C   0  0
   22.5477  -17.5020    0.0000 O   0  0
   15.5100  -13.2903    0.0000 C   0  0
   14.3577  -15.2946    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  0
  8 15  1  6
  9 16  2  0
 11 17  2  0
 13 18  2  0
  7 10  1  0
  8  9  1  0
 13 17  1  0
M  END
> <Source_Id>
C02206
LMPR0103190001

> <Synonyms>
alpha-Santonin
LMPR0103190001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Santonin

> <Canonical_Smiles>
C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C

> <MMDid>
1863

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   18.6972  -13.8479    0.0000 N   0  0
   17.0462  -13.0040    0.0000 C   0  0
   19.8702  -14.5182    0.0000 C   0  0
   15.8795  -13.6804    0.0000 C   0  0
   17.0462  -11.6571    0.0000 C   0  0
   19.8702  -15.8714    0.0000 C   0  0
   14.7126  -13.0040    0.0000 O   0  0
   15.8795  -15.0334    0.0000 O   0  0
   21.0371  -16.5478    0.0000 C   0  0
   21.0371  -17.8947    0.0000 O   0  0
   22.2040  -15.8714    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C02207

> <Synonyms>
beta-Alanopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Alanopine

> <Canonical_Smiles>
C\C(=N\CCC(=O)O)\C(=O)O

> <MMDid>
1864

> <Molecular_Formula>
C6H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.053159

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5414    0.5276    0.0000 C   0  0  2  0  0  0
   -0.5414   -0.3000    0.0000 C   0  0  2  0  0  0
    0.1690    0.9414    0.0000 O   0  0
   -1.2586    0.9414    0.0000 C   0  0
    0.1690   -0.7138    0.0000 C   0  0  1  0  0  0
   -1.2586   -0.7138    0.0000 O   0  0
    0.8897    0.5276    0.0000 C   0  0  2  0  0  0
   -1.8897    0.4034    0.0000 O   0  0
    0.8897   -0.3000    0.0000 C   0  0  1  0  0  0
    0.1690   -1.5414    0.0000 O   0  0
    1.6035    0.9414    0.0000 O   0  0
    1.6035   -0.7138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C02209

> <Synonyms>
beta-D-Mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Mannose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
1865

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   10.6518  -10.4371    0.0000 C   0  0  1  0  0  0
   11.3415   -9.2405    0.0000 C   0  0  2  0  0  0
   11.3415  -10.0336    0.0000 C   0  0
    9.9656  -10.0336    0.0000 C   0  0
   10.6380  -11.0405    0.0000 C   0  0
   10.6518   -8.8440    0.0000 C   0  0
    9.9656   -9.2405    0.0000 C   0  0  2  0  0  0
    9.9415  -11.4164    0.0000 C   0  0
   11.3105  -11.4543    0.0000 C   0  0
   10.6518   -8.0474    0.0000 C   0  0
    9.2725   -8.8336    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  1
  2  3  1  1
  6  7  1  0
M  END
> <Source_Id>
C02213

> <Synonyms>
(+)-cis-Sabinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-cis-Sabinol

> <Canonical_Smiles>
CC(C)[C@]12C[C@@H](O)C(=C)[C@H]1C2

> <MMDid>
1866

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   13.3708  -11.2042    0.0000 O   0  0
   14.0875  -10.7875    0.0000 C   0  0
   14.8042  -11.2042    0.0000 C   0  0
   15.5208  -10.7875    0.0000 C   0  0
   16.2375  -11.2042    0.0000 C   0  0
   16.9542  -10.7875    0.0000 C   0  0
   17.6708  -11.2042    0.0000 O   0  0
   14.0875   -9.9583    0.0000 O   0  0
   16.9542   -9.9583    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  2  0
  2  8  2  0
  6  9  2  0
M  END
> <Source_Id>
C02214
HMDB00620

> <Synonyms>
(E)-Glutaconate
 trans-Glutaconate
 trans-Glutaconic acid
 Glutaconic acid
Glutaconic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(E)-Glutaconate

> <Canonical_Smiles>
OC(=O)C\C=C\C(=O)O

> <MMDid>
1867

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   18.9975  -14.7629    0.0000 C   0  0
   18.9975  -16.0865    0.0000 C   0  0
   17.8482  -14.1131    0.0000 C   0  0
   21.2897  -14.7629    0.0000 N   0  0
   17.8482  -16.7544    0.0000 N   0  0
   20.1406  -16.7544    0.0000 N   0  0
   16.7172  -14.7629    0.0000 N   0  0
   17.8482  -12.8713    0.0000 N   0  0
   21.2897  -16.0865    0.0000 C   0  0
   16.7172  -16.0865    0.0000 C   0  0
   15.5860  -14.1131    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  7 11  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C02216

> <Synonyms>
1-Methyladenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methyladenine

> <Canonical_Smiles>
CN1C=Nc2[nH]cnc2C1=N

> <MMDid>
1868

> <Molecular_Formula>
C6H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.070145

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.0166  -15.1113    0.0000 C   0  0
   17.8067  -15.8126    0.0000 C   0  0
   20.2266  -15.8126    0.0000 C   0  0
   16.5904  -15.1113    0.0000 C   0  0
   21.4429  -15.1113    0.0000 C   0  0
   15.3805  -15.8126    0.0000 C   0  0
   22.6528  -15.8126    0.0000 C   0  0
   14.1705  -15.1113    0.0000 C   0  0
   23.8691  -15.1113    0.0000 C   0  0
   12.9542  -15.8126    0.0000 C   0  0
   25.0725  -15.8192    0.0000 O   0  0
   23.8627  -13.7147    0.0000 O   0  0
   11.7443  -15.1113    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  2  0
M  END
> <Source_Id>
C02217
10-OXODECANOATE
LMFA01060078

> <Synonyms>
10-Oxodecanoate
10-oxodecanoate
LMFA01060078

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
10-Oxodecanoate

> <Canonical_Smiles>
OC(=O)CCCCCCCCC=O

> <MMDid>
1869

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   18.4100  -14.0680    0.0000 C   0  0
   18.4100  -15.4720    0.0000 C   0  0
   17.1993  -13.3725    0.0000 C   0  0
   19.6207  -13.3725    0.0000 N   0  0
   17.1929  -16.1675    0.0000 O   0  0
   19.6271  -16.1675    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C02218
HMDB03609
2-AMINOACRYLATE
C02218
M_2amac_c
DB02688

> <Synonyms>
2-Aminoacrylate
 Dehydroalanine
2-Aminoacrylic acid
2-aminoacrylate
2-Aminoacrylate
2-Aminoacrylate
2,3-Didehydroalanine

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-Aminoacrylate

> <Canonical_Smiles>
NC(=C)C(=O)O

> <MMDid>
1870

> <Molecular_Formula>
C3H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.032029

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    7.4917   -6.8417    0.0000 C   0  0
    7.4917   -7.8208    0.0000 C   0  0
    8.3454   -8.3125    0.0000 C   0  0
    9.1907   -7.3833    0.0000 C   0  0
    9.1907   -6.8417    0.0000 C   0  0
    8.3454   -6.3500    0.0000 C   0  0
    8.3433   -9.0746    0.0000 O   0  0
    9.0344   -7.9963    0.0000 O   0  0
    8.5346   -7.7625    0.0000 O   0  0
    9.8510   -7.7625    0.0000 O   0  0
    9.8513   -6.4631    0.0000 N   0  0
  6  1  1  0
  3  7  2  0
  1  2  2  0
  3  8  1  0
  2  3  1  0
  4  9  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  5 11  1  0
M  END
> <Source_Id>
C02220
HMDB01241

> <Synonyms>
2-Aminomuconate
 2-Aminomuconic acid
 o-Aminomuconate
2-Aminomuconic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Aminomuconate

> <Canonical_Smiles>
N\C(=C\C=C/C(=O)O)\C(=O)O

> <MMDid>
1871

> <Molecular_Formula>
C6H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.037509

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.4506  -15.1086    0.0000 C   0  0
   18.4506  -13.7014    0.0000 C   0  0
   17.2289  -15.8187    0.0000 N   0  0
   19.6532  -15.7994    0.0000 C   0  0
   17.2289  -13.0041    0.0000 C   0  0
   16.0263  -15.1086    0.0000 C   0  0
   20.8620  -16.4904    0.0000 N   0  0
   16.0263  -13.7014    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02221

> <Synonyms>
2-Cyanopyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Cyanopyridine

> <Canonical_Smiles>
N#Cc1ccccn1

> <MMDid>
1872

> <Molecular_Formula>
C6H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.037448

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.4138   -0.5103    0.0000 C   0  0
   -1.0621   -0.1345    0.0000 C   0  0
    0.2379   -0.1345    0.0000 C   0  0
   -0.4138   -1.2621    0.0000 O   0  0
   -1.0621    0.6138    0.0000 C   0  0
    0.8862   -0.5103    0.0000 C   0  0
   -0.4138    0.9897    0.0000 C   0  0
    1.5345   -0.1345    0.0000 O   0  0
    0.8862   -1.2621    0.0000 O   0  0
   -0.4138    1.7379    0.0000 O   0  0
    0.2345    0.6103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C02222

> <Synonyms>
2-Maleylacetate
 4-Oxohex-2-enedioate
 Maleylacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Maleylacetate

> <Canonical_Smiles>
OC(=O)CC(=O)\C=C/C(=O)O

> <MMDid>
1873

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   17.2343  -14.8281    0.0000 N   0  3
   18.4454  -15.5301    0.0000 C   0  0
   15.9533  -15.5301    0.0000 C   0  0
   17.2343  -13.4299    0.0000 C   0  0
   17.7371  -16.3196    0.0000 C   0  0
   19.6564  -14.8281    0.0000 C   0  0
   20.9432  -15.5301    0.0000 C   0  0
   19.6564  -13.4299    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C02224

> <Synonyms>
2-Methylcholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylcholine

> <Canonical_Smiles>
CC(O)C[N+](C)(C)C

> <MMDid>
1874

> <Molecular_Formula>
C6H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
118.123738

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    7.0708  -10.6792    0.0000 C   0  0
    7.7875  -11.0875    0.0000 C   0  0  1  0  0  0
    8.5042  -10.6750    0.0000 C   0  0  2  0  0  0
    9.2167  -11.0833    0.0000 C   0  0
    9.9333  -10.6708    0.0000 C   0  0
   10.6500  -11.0792    0.0000 O   0  0
    9.9315   -9.8417    0.0000 O   0  0
    8.5024   -9.8458    0.0000 C   0  0
    7.7833  -10.2583    0.0000 O   0  0
    7.7893  -11.9167    0.0000 C   0  0
    7.0716  -12.3349    0.0000 O   0  0
    8.5089  -12.3318    0.0000 O   0  0
    9.2159   -9.4276    0.0000 O   0  0
    7.7828   -9.4307    0.0000 O   0  0
  3  4  1  0
  3  8  1  1
  3  9  1  6
  4  5  1  0
  2 10  1  1
  2  3  1  0
 10 11  1  0
  5  6  1  0
 10 12  2  0
  1  2  1  0
  8 13  1  0
  5  7  2  0
  8 14  2  0
M  END
> <Source_Id>
C02225

> <Synonyms>
2-Methylcitrate
 2-Hydroxybutane-1,2,3-tricarboxylate
 (2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylcitrate

> <Canonical_Smiles>
C[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O

> <MMDid>
1875

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.7002  -15.4511    0.0000 C   0  0
   18.4896  -16.1529    0.0000 C   0  0
   19.7002  -14.0535    0.0000 C   0  0
   20.9875  -16.1529    0.0000 C   0  0
   17.1388  -15.4511    0.0000 C   0  0
   20.9175  -13.3580    0.0000 O   0  0
   18.4896  -13.3580    0.0000 O   0  0
   17.1388  -14.1935    0.0000 O   0  0
   15.9280  -16.1594    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C02226
HMDB00634
DB04734

> <Synonyms>
2-Methylmaleate
 Citraconate
 Citraconic acid
 Methylmaleic acid
Citraconic acid
Citraconic acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-Methylmaleate

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C(=O)O

> <MMDid>
1876

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   17.7991  -14.0509    0.0000 C   0  0
   17.7991  -15.4509    0.0000 C   0  0
   19.0083  -13.3444    0.0000 C   0  0
   16.5836  -13.3636    0.0000 C   0  0
   19.0210  -16.1573    0.0000 C   0  0
   16.5836  -16.1636    0.0000 C   0  0
   20.2300  -14.0446    0.0000 C   0  0
   15.3872  -14.0509    0.0000 C   0  0
   20.2110  -15.5018    0.0000 C   0  0
   15.3872  -15.4509    0.0000 C   0  0
   21.4265  -13.3444    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7  9  2  0
  8 10  1  0
M  END
> <Source_Id>
C02227

> <Synonyms>
2-Naphthylamine
 2-Naphthalenamine
 2-Aminonaphthalene
 beta-Naphthylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Naphthylamine

> <Canonical_Smiles>
Nc1ccc2ccccc2c1

> <MMDid>
1877

> <Molecular_Formula>
C10H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.073499

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.4138   -0.3448    0.0000 C   0  0
    0.4172    0.4828    0.0000 C   0  0
   -0.2931   -0.7552    0.0000 N   0  0
    1.2000   -0.6034    0.0000 N   0  0
   -0.2931    0.8966    0.0000 C   0  0
    1.2034    0.7345    0.0000 N   0  0
   -1.0103   -0.3414    0.0000 C   0  0
   -0.2931   -1.5793    0.0000 C   0  0
    1.6897    0.0655    0.0000 C   0  0
   -1.0103    0.4828    0.0000 N   0  0
   -0.2931    1.7207    0.0000 O   0  0
   -1.7241   -0.7552    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  6  9  2  0
  7 10  2  0
M  END
> <Source_Id>
C02230

> <Synonyms>
3-Methylguanine
 2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylguanine

> <Canonical_Smiles>
CN1C(=NC(=O)c2nc[nH]c12)N

> <MMDid>
1878

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   20.4950  -14.1794    0.0000 C   0  0
   19.4730  -14.7721    0.0000 C   0  0
   21.5871  -14.7721    0.0000 O   0  0
   20.4950  -12.9996    0.0000 O   0  0
   18.4453  -14.1794    0.0000 C   0  0
   16.8251  -14.9188    0.0000 N   0  3
   16.7715  -16.5770    0.0000 O   0  0
   15.4279  -14.0761    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C02231

> <Synonyms>
3-Nitroacrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Nitroacrylate

> <Canonical_Smiles>
OC(=O)\C=C\[N+](=O)[O-]

> <MMDid>
1879

> <Molecular_Formula>
C3H3NO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.006209

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
    0.1103    2.5517    0.0000 N   0  0
   -0.1621    1.4000    0.0000 C   0  0  1  0  0  0
   -1.0483    2.5517    0.0000 C   0  0
    0.1138    3.2241    0.0000 C   0  0
   -0.3655    0.7759    0.0000 C   0  0  1  0  0  0
   -0.7138    1.7966    0.0000 O   0  0
   -1.0483    3.2241    0.0000 C   0  0
   -1.6310    2.2138    0.0000 N   0  0
   -0.4690    3.5621    0.0000 N   0  0
   -1.0414    0.7759    0.0000 C   0  0  1  0  0  0
    0.0276    0.2379    0.0000 O   0  0
   -1.2517    1.4069    0.0000 C   0  0  1  0  0  0
   -1.6310    3.5552    0.0000 C   0  0
   -2.2069    2.5517    0.0000 C   0  0
   -1.3828    0.3000    0.0000 O   0  0
   -1.8724    1.6035    0.0000 C   0  0
   -2.2069    3.2241    0.0000 N   0  0
   -1.6310    4.2172    0.0000 N   0  0
   -2.0897    0.3034    0.0000 P   0  0
   -2.7828    1.1759    0.0000 O   0  0
   -2.0379    0.9345    0.0000 O   0  0
   -2.7379    0.2862    0.0000 O   0  0
   -2.0931   -0.3621    0.0000 O   0  0
   -3.8414    1.1621    0.0000 P   0  0
   -3.8414   -0.2414    0.0000 O   0  0
   -3.8345    1.8345    0.0000 O   0  0
   -4.5069    1.1724    0.0000 O   0  0
   -3.8379   -1.5966    0.0000 P   0  0
   -3.1448   -1.5828    0.0000 O   0  0
   -3.8483   -2.3828    0.0000 O   0  0
   -4.5034   -1.5862    0.0000 O   0  0
   -2.5724   -1.2517    0.0000 C   0  0
   -2.0000   -1.5828    0.0000 C   0  0
   -1.4241   -1.2517    0.0000 C   0  0
   -1.9828   -2.1724    0.0000 C   0  0
   -2.0138   -0.8966    0.0000 C   0  0
   -0.8483   -1.5828    0.0000 C   0  0
   -1.4241   -0.5862    0.0000 O   0  0
   -0.2759   -1.2517    0.0000 N   0  0
   -0.8483   -2.2483    0.0000 O   0  0
    0.3000   -1.5828    0.0000 C   0  0
    0.8759   -1.2517    0.0000 C   0  0
    1.4517   -1.5828    0.0000 C   0  0
    2.0241   -1.2517    0.0000 N   0  0
    1.4517   -2.2483    0.0000 O   0  0
    2.6000   -1.5828    0.0000 C   0  0
    3.1759   -1.2517    0.0000 C   0  0
    3.7483   -1.5828    0.0000 S   0  0
    4.3207   -1.2448    0.0000 C   0  0
    4.8931   -1.5793    0.0000 C   0  0
    4.3069   -0.5793    0.0000 O   0  0
    5.4690   -1.2448    0.0000 C   0  0
    6.0448   -1.5793    0.0000 C   0  0
    5.4690   -0.5828    0.0000 O   0  0
    6.6172   -1.2448    0.0000 C   0  0
    7.1931   -1.5793    0.0000 C   0  0
    7.1931   -2.2414    0.0000 O   0  0
    7.7690   -1.2448    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C02232

> <Synonyms>
3-Oxoadipyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxoadipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O

> <MMDid>
1880

> <Molecular_Formula>
C27H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.141825

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   17.7897  -14.3997    0.0000 C   0  0
   19.0074  -13.7039    0.0000 C   0  0
   16.5783  -13.7039    0.0000 C   0  0
   17.7897  -15.8044    0.0000 O   0  0
   20.2188  -14.3997    0.0000 C   0  0
   15.3668  -14.3997    0.0000 C   0  0
   20.2188  -15.8044    0.0000 O   0  0
   21.4303  -13.7039    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source_Id>
C02233
LMFA01060005

> <Synonyms>
3-Oxopentanoic acid
 3-Oxopentanoate
LMFA01060005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxopentanoic acid

> <Canonical_Smiles>
CCC(=O)CC(=O)O

> <MMDid>
1881

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.4037  -14.7383    0.0000 C   0  0
   17.2070  -14.0317    0.0000 C   0  0
   19.6195  -14.0317    0.0000 C   0  0
   18.3973  -16.1197    0.0000 C   0  0
   17.2070  -12.6313    0.0000 C   0  0
   19.6195  -12.6313    0.0000 C   0  0
   18.4290  -17.5582    0.0000 N   0  0
   18.4037  -11.9376    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02234

> <Synonyms>
4-Cyanopyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Cyanopyridine

> <Canonical_Smiles>
N#Cc1ccncc1

> <MMDid>
1882

> <Molecular_Formula>
C6H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.037448

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1207   -0.4552    0.0000 C   0  0
    0.5345   -0.0724    0.0000 C   0  0
   -0.7724   -0.0724    0.0000 C   0  0
   -0.1241   -1.2069    0.0000 N   0  3
    0.5345    0.6862    0.0000 C   0  0
   -0.7724    0.6862    0.0000 C   0  0
    0.6552   -1.7621    0.0000 O   0  0
   -0.8724   -1.7310    0.0000 O   0  5
   -0.1207    1.0586    0.0000 C   0  0
    1.1828    1.0621    0.0000 O   0  0
   -0.1241    1.8103    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  9 11  1  0
  6  9  2  0
M  CHG  2   4   1   8  -1
M  END
> <Source_Id>
C02235
HMDB02916
DB03407

> <Synonyms>
4-Nitrocatechol
4-Nitrocatechol
4-Nitrocatechol

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
4-Nitrocatechol

> <Canonical_Smiles>
Oc1ccc(cc1O)[N+](=O)[O-]

> <MMDid>
1883

> <Molecular_Formula>
C6H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.021859

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.0172   -0.6379    0.0000 C   0  0
   -0.7345   -0.2241    0.0000 C   0  0
    0.6966   -0.2241    0.0000 C   0  0
   -0.0138   -1.4621    0.0000 S   0  0
   -0.7345    0.6000    0.0000 C   0  0
    0.6966    0.6000    0.0000 C   0  0
    0.2000   -2.2586    0.0000 O   0  0
   -0.7310   -1.8759    0.0000 O   0  0
    0.7000   -1.8724    0.0000 O   0  0
   -0.0172    1.0138    0.0000 C   0  0
   -0.0138    1.8379    0.0000 C   0  0
    0.7000    2.2483    0.0000 O   0  0
   -0.7310    2.2517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 10  2  0
M  END
> <Source_Id>
C02236

> <Synonyms>
4-Sulfobenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Sulfobenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)S(=O)(=O)O

> <MMDid>
1884

> <Molecular_Formula>
C7H6O5S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.993596

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   18.2972  -14.3602    0.0000 C   0  0  2  0  0  0
   18.2972  -15.6936    0.0000 N   0  0
   17.0151  -13.8090    0.0000 C   0  0
   19.4958  -13.6551    0.0000 C   0  0
   16.8292  -16.0525    0.0000 C   0  0
   16.1370  -14.8218    0.0000 C   0  0
   20.7072  -14.3474    0.0000 O   0  0
   19.4958  -12.2258    0.0000 O   0  0
   16.2716  -17.3281    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5  6  1  0
M  END
> <Source_Id>
C02237
C02238

> <Synonyms>
5-Oxo-D-proline
 D-Pyroglutamic acid
 D-5-Pyrrolidone-2-carboxylic acid
5-Oxo-L-proline

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Oxo-D-proline

> <Canonical_Smiles>
OC(=O)[C@H]1CCC(=O)N1

> <MMDid>
1885

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   18.9990  -15.4784    0.0000 C   0  0
   18.9990  -14.0726    0.0000 C   0  0
   17.7785  -16.1940    0.0000 O   0  0
   20.2001  -16.1748    0.0000 O   0  0
   17.7785  -13.3826    0.0000 C   0  0
   16.5775  -15.4784    0.0000 C   0  0
   16.5775  -14.0726    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C02240
5-VALEROLACTONE

> <Synonyms>
5-Valerolactone
 delta-Valerolactone
 gamma-Valerolactone
5-valerolactone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Valerolactone

> <Canonical_Smiles>
O=C1CCCCO1

> <MMDid>
1886

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   18.4422  -14.7739    0.0000 C   0  0
   18.4422  -16.0974    0.0000 C   0  0
   19.5913  -14.1121    0.0000 N   0  0
   17.2932  -14.1242    0.0000 C   0  0
   17.2932  -16.7653    0.0000 N   0  0
   20.7344  -16.0974    0.0000 N   0  0
   20.7344  -14.7739    0.0000 C   0  0
   19.5913  -12.8004    0.0000 C   0  0
   16.1621  -14.7739    0.0000 N   0  0
   17.2932  -12.8125    0.0000 N   0  0
   16.1621  -16.0974    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6  7  2  0
  9 11  1  0
M  END
> <Source_Id>
C02241

> <Synonyms>
7-Methyladenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methyladenine

> <Canonical_Smiles>
Cn1cnc2ncnc(N)c12

> <MMDid>
1887

> <Molecular_Formula>
C6H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.070145

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   18.9930  -16.3034    0.0000 C   0  0
   18.9930  -15.0006    0.0000 C   0  0
   17.8619  -16.9607    0.0000 N   0  0
   21.2495  -16.3034    0.0000 N   0  0
   17.8619  -14.3550    0.0000 C   0  0
   20.1183  -14.3489    0.0000 N   0  0
   16.7485  -16.3034    0.0000 C   0  0
   21.2495  -15.0006    0.0000 C   0  0
   16.7485  -15.0006    0.0000 N   0  0
   17.8619  -13.1398    0.0000 O   0  0
   20.0662  -12.8949    0.0000 C   0  0
   15.6292  -16.9430    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C02242

> <Synonyms>
7-Methylguanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methylguanine

> <Canonical_Smiles>
Cn1cnc2N=C(N)NC(=O)c12

> <MMDid>
1888

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   11.5467   -7.4807    0.0000 N   0  0
   10.7773   -7.2254    0.0000 C   0  0
   11.2424   -8.5579    0.0000 C   0  0  2  0  0  0
   12.0255   -6.8411    0.0000 C   0  0
   10.7876   -6.4147    0.0000 C   0  0
   10.1301   -7.7258    0.0000 N   0  0
   10.5848   -8.0824    0.0000 O   0  0
   10.9940   -9.3376    0.0000 C   0  0  1  0  0  0
   11.5639   -6.1766    0.0000 N   0  0
   10.1617   -5.9005    0.0000 C   0  0
    9.3400   -7.5332    0.0000 C   0  0
    9.9203   -8.5579    0.0000 C   0  0  1  0  0  0
   10.1721   -9.3376    0.0000 C   0  0  1  0  0  0
   11.4728   -9.9987    0.0000 O   0  0
    9.3682   -6.0613    0.0000 C   0  0
    9.0046   -6.7956    0.0000 N   0  0
    9.1440   -8.3026    0.0000 C   0  0
    9.6932   -9.9987    0.0000 O   0  0
    8.5395   -8.8484    0.0000 O   0  0
   10.3580   -5.1109    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 12 13  1  0
 15 16  1  0
 10 20  2  0
M  END
> <Source_Id>
C02243

> <Synonyms>
8-Oxocoformycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Oxocoformycin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)CNC=Nc23

> <MMDid>
1889

> <Molecular_Formula>
C11H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.096421

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.3690    2.9000    0.0000 N   0  0
    0.0586    1.5966    0.0000 C   0  0  1  0  0  0
   -0.9414    2.9000    0.0000 C   0  0
    0.3724    3.6586    0.0000 C   0  0
   -0.1690    0.8931    0.0000 C   0  0  1  0  0  0
   -0.5621    2.0448    0.0000 O   0  0
   -0.9414    3.6586    0.0000 C   0  0
   -1.6000    2.5172    0.0000 N   0  0
   -0.2828    4.0379    0.0000 N   0  0
   -0.9345    0.8931    0.0000 C   0  0  1  0  0  0
    0.2724    0.2862    0.0000 O   0  0
   -1.1724    1.6069    0.0000 C   0  0  1  0  0  0
   -1.6000    4.0345    0.0000 C   0  0
   -2.2483    2.9000    0.0000 C   0  0
   -1.3172    0.3552    0.0000 O   0  0
   -1.8724    1.8276    0.0000 C   0  0
   -2.2483    3.6586    0.0000 N   0  0
   -1.6000    4.7828    0.0000 N   0  0
   -2.1172    0.3586    0.0000 P   0  0
   -2.9000    1.3448    0.0000 O   0  0
   -2.0586    1.0724    0.0000 O   0  0
   -2.8483    0.3414    0.0000 O   0  0
   -2.1207   -0.3931    0.0000 O   0  0
   -4.0966    1.3310    0.0000 P   0  0
   -4.0966   -0.2586    0.0000 O   0  0
   -4.0897    2.0897    0.0000 O   0  0
   -4.8483    1.3414    0.0000 O   0  0
   -4.0931   -1.7862    0.0000 P   0  0
   -3.3103   -1.7724    0.0000 O   0  0
   -4.1034   -2.6759    0.0000 O   0  0
   -4.8448   -1.7724    0.0000 O   0  0
   -2.6655   -1.3966    0.0000 C   0  0
   -2.0138   -1.7724    0.0000 C   0  0
   -1.3655   -1.3966    0.0000 C   0  0
   -2.0241   -2.4379    0.0000 C   0  0
   -2.0310   -0.9966    0.0000 C   0  0
   -0.7138   -1.7724    0.0000 C   0  0
   -1.3655   -0.6483    0.0000 O   0  0
   -0.0655   -1.3966    0.0000 N   0  0
   -0.7138   -2.5241    0.0000 O   0  0
    0.5828   -1.7724    0.0000 C   0  0
    1.2345   -1.3966    0.0000 C   0  0
    1.8828   -1.7724    0.0000 C   0  0
    2.5310   -1.3966    0.0000 N   0  0
    1.8828   -2.5207    0.0000 O   0  0
    3.1828   -1.7724    0.0000 C   0  0
    3.8310   -1.3966    0.0000 C   0  0
    4.4793   -1.7759    0.0000 S   0  0
    5.1276   -1.4000    0.0000 C   0  0
    5.7759   -1.7759    0.0000 C   0  0
    5.1310   -0.6483    0.0000 O   0  0
    6.4345   -1.3966    0.0000 C   0  0
    5.7759   -2.5241    0.0000 C   0  0
    7.0897   -1.7793    0.0000 C   0  0
    6.4345   -0.6448    0.0000 N   0  0
    6.4276   -2.9069    0.0000 C   0  0
    7.0862   -2.5379    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  2  0
M  END
> <Source_Id>
C02247

> <Synonyms>
Anthranilyl-CoA
 2-Aminobenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthranilyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N

> <MMDid>
1890

> <Molecular_Formula>
C28H41N8O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.152329

$$$$

  SciTegic01210910582D

 69 71  0  0  1  0            999 V2000
   -0.9103    2.6241    0.0000 N   0  0
   -1.1552    1.5862    0.0000 C   0  0  2  0  0  0
   -1.9517    2.6241    0.0000 C   0  0
   -0.9069    3.2276    0.0000 C   0  0
   -1.6517    1.9414    0.0000 O   0  0
   -1.3379    1.0241    0.0000 C   0  0  1  0  0  0
   -1.9517    3.2276    0.0000 C   0  0
   -2.4759    2.3172    0.0000 N   0  0
   -1.4310    3.5310    0.0000 N   0  0
   -2.1379    1.5931    0.0000 C   0  0  1  0  0  0
   -1.9483    1.0241    0.0000 C   0  0  1  0  0  0
   -0.9862    0.5414    0.0000 O   0  0
   -2.4759    3.5241    0.0000 C   0  0
   -2.9931    2.6241    0.0000 C   0  0
   -2.6966    1.7690    0.0000 C   0  0
   -2.2517    0.5966    0.0000 O   0  0
   -2.9931    3.2276    0.0000 N   0  0
   -2.4793    4.1241    0.0000 N   0  0
   -3.5138    1.3828    0.0000 O   0  0
   -2.8897    0.6000    0.0000 P   0  0
   -4.4655    1.3724    0.0000 P   0  0
   -2.8414    1.1690    0.0000 O   0  0
   -3.4724    0.5862    0.0000 O   0  0
   -2.8931    0.0000    0.0000 O   0  0
   -4.4655    0.1103    0.0000 O   0  0
   -4.4621    1.9759    0.0000 O   0  0
   -5.0655    1.3828    0.0000 O   0  0
   -4.4621   -1.1069    0.0000 P   0  0
   -3.8414   -1.0966    0.0000 O   0  0
   -4.4724   -1.8138    0.0000 O   0  0
   -5.0621   -1.0966    0.0000 O   0  0
   -3.3241   -0.7966    0.0000 C   0  0
   -2.8069   -1.0966    0.0000 C   0  0
   -2.2897   -0.7966    0.0000 C   0  0
   -2.8138   -1.6276    0.0000 C   0  0
   -2.8207   -0.4793    0.0000 C   0  0
   -1.7724   -1.0966    0.0000 C   0  0
   -2.2897   -0.2000    0.0000 O   0  0
   -1.2552   -0.7966    0.0000 N   0  0
   -1.7724   -1.6931    0.0000 O   0  0
   -0.7379   -1.0966    0.0000 C   0  0
   -0.2207   -0.7966    0.0000 C   0  0
    0.2931   -1.0966    0.0000 C   0  0
    0.8103   -0.7966    0.0000 N   0  0
    0.2966   -1.6931    0.0000 O   0  0
    1.3276   -1.0966    0.0000 C   0  0
    1.8448   -0.7966    0.0000 C   0  0
    2.3621   -1.0966    0.0000 S   0  0
    2.8517   -0.7552    0.0000 C   0  0
    3.4241   -1.1379    0.0000 C   0  0
    2.8517   -0.1586    0.0000 O   0  0
    3.9793   -0.7552    0.0000 C   0  0
    4.6207   -1.1379    0.0000 C   0  0
    5.0034   -0.8069    0.0000 C   0  0
    5.6000   -0.8138    0.0000 C   0  0
    5.9586   -1.1862    0.0000 C   0  0
    6.3207   -0.8172    0.0000 C   0  0
    6.8793   -0.8103    0.0000 C   0  0
    7.2103   -1.3552    0.0000 C   0  0
    6.8310   -1.8862    0.0000 C   0  0
    6.2931   -1.8828    0.0000 C   0  0
    5.9379   -1.5655    0.0000 C   0  0
    5.5897   -1.8621    0.0000 C   0  0
    4.9759   -1.8690    0.0000 C   0  0
    4.5966   -1.5690    0.0000 C   0  0
    4.0000   -1.9276    0.0000 C   0  0
    3.4793   -1.6379    0.0000 C   0  0
    2.9655   -1.9448    0.0000 C   0  0
    2.4448   -1.6552    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02249

> <Synonyms>
Arachidonyl-CoA
 Arachidonoyl-CoA
 (5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arachidonyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1891

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   14.5888  -15.0936    0.0000 C   0  0
   15.7684  -14.4098    0.0000 C   0  0
   14.5888  -16.4741    0.0000 C   0  0
   13.3904  -14.4160    0.0000 C   0  0
   15.7558  -13.0421    0.0000 N   0  0
   16.9480  -15.0874    0.0000 O   0  0
   13.3904  -17.1704    0.0000 C   0  0
   12.2108  -15.0936    0.0000 C   0  0
   16.9354  -12.3581    0.0000 C   0  0
   12.2108  -16.4741    0.0000 C   0  0
   18.1212  -13.0421    0.0000 C   0  0
   19.3008  -12.3581    0.0000 C   0  0
   20.4866  -13.0421    0.0000 C   0  0
   22.1346  -12.3958    0.0000 N   0  0
   23.3142  -13.0796    0.0000 C   0  0
   24.4938  -12.3958    0.0000 N   0  0
   23.3142  -14.4411    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8 10  1  0
M  END
> <Source_Id>
C02253

> <Synonyms>
Benzoylagmatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzoylagmatine

> <Canonical_Smiles>
NC(=N)NCCCCNC(=O)c1ccccc1

> <MMDid>
1892

> <Molecular_Formula>
C12H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.148061

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   19.0540  -16.1393    0.0000 N   0  0
   19.0282  -14.8382    0.0000 C   0  0  1  0  0  0
   17.9399  -16.8156    0.0000 C   0  0
   21.3081  -16.1643    0.0000 C   0  0
   17.8884  -14.2071    0.0000 C   0  0  2  0  0  0
   20.1425  -14.1621    0.0000 C   0  0  2  0  0  0
   16.7935  -16.1843    0.0000 C   0  0  1  0  0  0
   21.2823  -14.7932    0.0000 C   0  0
   16.7677  -14.8834    0.0000 C   0  0  1  0  0  0
   17.9518  -12.7267    0.0000 O   0  0
   20.1867  -12.7645    0.0000 O   0  0
   15.6398  -16.8669    0.0000 O   0  0
   15.5440  -14.2071    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  1
  7 12  1  6
  9 13  1  1
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C02256

> <Synonyms>
Castanospermine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Castanospermine

> <Canonical_Smiles>
O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12

> <MMDid>
1893

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   24.0450  -25.2011    0.0000 C   0  0
   25.1660  -24.5605    0.0000 C   0  0  1  0  0  0
   22.8472  -24.5733    0.0000 C   0  0  1  0  0  0
   24.0578  -26.4439    0.0000 C   0  0  1  0  0  0
   25.1532  -23.1570    0.0000 C   0  0
   27.5433  -24.5477    0.0000 C   0  0
   21.6548  -25.2139    0.0000 C   0  0
   22.8407  -23.2345    0.0000 C   0  0
   22.8599  -27.2640    0.0000 C   0  0
   25.2366  -27.2574    0.0000 O   0  0
   26.3192  -22.5489    0.0000 C   0  0
   24.0003  -22.5617    0.0000 C   0  0  2  0  0  0
   25.1924  -21.4966    0.0000 C   0  0
   27.4851  -23.2153    0.0000 C   0  0
   21.7003  -26.5849    0.0000 C   0  0
   20.5215  -24.5861    0.0000 C   0  0
   21.6817  -23.6572    0.0000 C   0  0
   26.2935  -21.2550    0.0000 C   0  0
   22.9564  -21.6763    0.0000 O   0  0
   20.5343  -27.2768    0.0000 C   0  0
   19.3877  -25.0987    0.0000 C   0  0
   27.5171  -20.4477    0.0000 C   0  0
   25.1411  -20.0802    0.0000 C   0  0
   19.4395  -26.5977    0.0000 C   0  0  1  0  0  0
   28.7279  -21.1396    0.0000 C   0  0
   18.2353  -27.3024    0.0000 O   0  0
   29.9258  -20.4349    0.0000 C   0  0
   31.7451  -21.1396    0.0000 N   0  0
   29.9066  -19.1345    0.0000 O   0  0
   32.9495  -20.4477    0.0000 C   0  0
   34.1539  -21.1461    0.0000 O   0  0
   35.4800  -21.1396    0.0000 S   0  0
   36.8764  -21.1333    0.0000 O   0  0
   35.4800  -19.7431    0.0000 O   0  0
   35.4800  -22.6452    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C02258

> <Synonyms>
Choloyl-taurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Choloyl-taurine

> <Canonical_Smiles>
CC(CCC(=O)NCOS(=O)(=O)O)C1CC[C@H]2C3[C@H](O)CC4C[C@H](O)CCC4(C)[C@H]3C[C@H](O)C12C

> <MMDid>
1894

> <Molecular_Formula>
C25H43NO8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.27094

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   18.5306  -15.0566    0.0000 C   0  0  1  0  0  0
   19.8634  -14.5275    0.0000 C   0  0
   17.2295  -14.5339    0.0000 C   0  0
   18.5178  -16.4150    0.0000 N   0  0
   20.9920  -15.3375    0.0000 O   0  0
   19.8634  -13.2138    0.0000 O   0  0
   15.9796  -15.1460    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C02261
HMDB00650
LMFA01100043

> <Synonyms>
D-2-Aminobutyrate
 D-2-Aminobutyric acid
 D-2-Aminobutanoic acid
 (R)-2-Aminobutanoic acid
D-a-aminobutyric acid
LMFA01100043

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-2-Aminobutyrate

> <Canonical_Smiles>
CC[C@@H](N)C(=O)O

> <MMDid>
1895

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5448    0.5276    0.0000 C   0  0  2  0  0  0
   -0.5448   -0.3000    0.0000 C   0  0  1  0  0  0
    0.1690    0.9448    0.0000 O   0  0
   -1.2586    0.9448    0.0000 C   0  0
    0.1690   -0.7172    0.0000 C   0  0  1  0  0  0
   -1.2586   -0.7172    0.0000 O   0  0
    0.8897    0.5276    0.0000 C   0  0  3  0  0  0
   -1.8897    0.4069    0.0000 O   0  0
    0.8897   -0.3000    0.0000 C   0  0  2  0  0  0
    0.1724   -1.5448    0.0000 O   0  0
    1.6069    0.9448    0.0000 O   0  0
    1.6069   -0.7172    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C02262

> <Synonyms>
D-Galactosamine
 D-Chondrosamine
 2-Amino-2-deoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactosamine

> <Canonical_Smiles>
N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O

> <MMDid>
1896

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   -0.1103   -0.1897    0.0000 C   0  0  1  0  0  0
    0.6069    0.2207    0.0000 C   0  0  1  0  0  0
   -0.8276    0.2207    0.0000 C   0  0  2  0  0  0
   -0.1103   -1.0138    0.0000 O   0  0
    1.3276   -0.1897    0.0000 C   0  0  1  0  0  0
    0.6069    1.0483    0.0000 O   0  0
   -1.5483   -0.1897    0.0000 C   0  0
   -0.8276    1.0483    0.0000 O   0  0
    2.0448    0.2207    0.0000 C   0  0
    1.3276   -1.0138    0.0000 O   0  0
   -2.2655    0.2207    0.0000 N   0  0
    2.7586   -0.1897    0.0000 O   0  0
   -2.9793   -0.1897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C02264

> <Synonyms>
D-Glucose oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucose oxime

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)\C=N\O

> <MMDid>
1897

> <Molecular_Formula>
C6H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.074289

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   18.4468  -15.4697    0.0000 C   0  0  2  0  0  0
   19.6632  -14.7654    0.0000 C   0  0  2  0  0  0
   17.2365  -14.7782    0.0000 C   0  0  1  0  0  0
   18.4468  -16.8654    0.0000 O   0  0
   19.6697  -13.3631    0.0000 C   0  0
   20.8669  -15.4632    0.0000 O   0  0
   17.2237  -13.3759    0.0000 C   0  0
   16.0329  -15.4825    0.0000 O   0  0
   18.4403  -12.6651    0.0000 O   0  0
   20.8734  -12.6651    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  2  0
  7  9  1  0
M  END
> <Source_Id>
C02266

> <Synonyms>
D-Xylonolactone
 D-Xylono-1,5-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Xylonolactone

> <Canonical_Smiles>
O[C@@H]1COC(=O)[C@H](O)[C@H]1O

> <MMDid>
1898

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   24.9687  -16.6452    0.0000 C   0  0  1  0  0  0
   24.5490  -17.9741    0.0000 C   0  0
   23.8496  -15.8059    0.0000 O   0  0
   22.7305  -16.6452    0.0000 C   0  0  1  0  0  0
   23.1502  -17.9741    0.0000 C   0  0  1  0  0  0
   22.3109  -19.0931    0.0000 O   0  0
   21.4016  -16.1556    0.0000 C   0  0
   21.1219  -14.8267    0.0000 O   0  0
   26.2976  -16.2255    0.0000 N   0  0
   27.3456  -18.5668    0.0000 N   0  0
   27.3651  -17.0139    0.0000 C   0  0
   28.4118  -16.1922    0.0000 C   0  0
   29.9137  -16.5040    0.0000 C   0  0  1  0  0  0
   28.5105  -19.3721    0.0000 C   0  0
   30.4494  -17.7520    0.0000 C   0  0
   29.8792  -19.0081    0.0000 N   0  0
   28.0308  -14.9210    0.0000 N   0  0
   26.5754  -14.9185    0.0000 C   0  0
   30.7191  -15.3391    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  2  5  1  0
  5  6  1  6
  4  7  1  1
  7  8  1  0
  1  9  1  1
 12 13  1  0
 10 14  2  0
 13 15  1  0
 11 12  2  0
 14 16  1  0
 10 11  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18  9  1  0
 11  9  1  0
 13 19  1  6
M  END
> <Source_Id>
C02267

> <Synonyms>
Deoxycoformycin
 Pentostatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxycoformycin

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23

> <MMDid>
1899

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   18.4800  -15.1003    0.0000 C   0  0
   19.6212  -14.3981    0.0000 Cl  0  0
   17.1988  -14.3981    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C02271
D02330

> <Synonyms>
Dichloromethane
 Methylene chloride
 Methylene dichloride
Methylene chloride (NF)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dichloromethane

> <Canonical_Smiles>
ClCCl

> <MMDid>
1900

> <Molecular_Formula>
CH2Cl2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.95335542

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   18.4100  -14.4228    0.0000 S   0  0
   17.1984  -15.1188    0.0000 C   0  0
   19.6216  -15.1188    0.0000 C   0  0
   15.9805  -14.4228    0.0000 C   0  0
   20.8395  -14.4228    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C02272

> <Synonyms>
Diethyl sulfide
 Ethyl sulfide
 Ethyl thioether
 Diethyl thioether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethyl sulfide

> <Canonical_Smiles>
CCSCC

> <MMDid>
1901

> <Molecular_Formula>
C4H10S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.050321

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   20.3813  -13.9105    0.0000 C   0  0  2  0  0  0
   20.3813  -12.5150    0.0000 C   0  0  2  0  0  0
   19.0388  -14.7578    0.0000 O   0  0
   21.5902  -14.6178    0.0000 C   0  0  1  0  0  0
   21.5902  -11.8142    0.0000 O   0  0
   19.1659  -11.8142    0.0000 C   0  0
   17.8298  -15.4588    0.0000 C   0  0  1  0  0  0
   22.8119  -13.9105    0.0000 C   0  0  2  0  0  0
   21.5902  -16.0133    0.0000 O   0  0
   22.8119  -12.5150    0.0000 C   0  0
   19.1723  -10.4123    0.0000 O   0  0
   17.9569  -12.5150    0.0000 O   0  0
   16.6079  -14.7578    0.0000 O   0  0
   17.8298  -16.8543    0.0000 C   0  0  1  0  0  0
   24.0274  -14.6178    0.0000 O   0  0
   24.0209  -11.8142    0.0000 O   0  0
   15.3989  -15.4588    0.0000 C   0  0  1  0  0  0
   16.6079  -17.5616    0.0000 C   0  0  2  0  0  0
   19.0451  -17.5616    0.0000 O   0  0
   15.3989  -16.8543    0.0000 C   0  0  1  0  0  0
   14.1901  -14.7578    0.0000 C   0  0
   16.6079  -18.9571    0.0000 O   0  0
   14.2030  -17.5616    0.0000 O   0  0
   14.1901  -13.3625    0.0000 O   0  0
   12.9746  -15.4588    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  1  6
 10 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  1
 21 24  1  0
 21 25  2  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C02273

> <Synonyms>
Digalacturonate
 Digalacturonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Digalacturonate

> <Canonical_Smiles>
OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
1902

> <Molecular_Formula>
C12H18O13

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.074745

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.1690    0.3138    0.0000 C   0  0
   -0.1690   -0.4448    0.0000 C   0  0
    0.4931    0.6931    0.0000 O   0  0
   -0.8276    0.6966    0.0000 C   0  0
    0.4897   -0.8310    0.0000 C   0  0
   -0.8276   -0.8207    0.0000 C   0  0
    1.0828    0.3000    0.0000 C   0  0
   -1.4759    0.3138    0.0000 C   0  0
    1.0759   -0.4655    0.0000 C   0  0
   -1.4759   -0.4448    0.0000 C   0  0
    1.8069    0.6897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C02274
DIHYDROCOUMARIN

> <Synonyms>
Dihydrocoumarin
 3,4-Dihydrocoumarin
dihydrocoumarin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydrocoumarin

> <Canonical_Smiles>
O=C1CCc2ccccc2O1

> <MMDid>
1903

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   18.4100  -15.0917    0.0000 C   0  0
   17.2004  -14.3905    0.0000 C   0  0
   19.6196  -14.3905    0.0000 C   0  0
   15.9844  -15.0917    0.0000 C   0  0
   20.8356  -15.0917    0.0000 C   0  0
   14.7748  -14.3905    0.0000 C   0  0
   22.0452  -14.3905    0.0000 C   0  0
   13.5651  -15.0917    0.0000 C   0  0
   23.2549  -15.0917    0.0000 C   0  0
   12.3491  -14.3905    0.0000 C   0  0
   24.4709  -14.3905    0.0000 C   0  0
   11.1395  -15.0917    0.0000 C   0  0
   25.6805  -15.0917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C02277
CPD-7867
LMFA05000001

> <Synonyms>
1-Dodecanol
 Dodecylalcohol
 Dodecyl alcohol
 Lauryl alcohol
1-dodecanol
LMFA05000001

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Dodecanol

> <Canonical_Smiles>
CCCCCCCCCCCCO

> <MMDid>
1904

> <Molecular_Formula>
C12H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.198365

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   18.4100  -15.0917    0.0000 C   0  0
   17.2004  -14.3905    0.0000 C   0  0
   19.6196  -14.3905    0.0000 C   0  0
   15.9844  -15.0917    0.0000 C   0  0
   20.8356  -15.0917    0.0000 C   0  0
   14.7748  -14.3905    0.0000 C   0  0
   22.0452  -14.3905    0.0000 C   0  0
   13.5651  -15.0917    0.0000 C   0  0
   23.2549  -15.0917    0.0000 C   0  0
   12.3491  -14.3905    0.0000 C   0  0
   24.4709  -14.3905    0.0000 C   0  0
   11.1395  -15.0917    0.0000 C   0  0
   25.6805  -15.0917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C02278
CPD-7880
LMFA06000071

> <Synonyms>
Dodecylaldehyde
 Dodecyl aldehyde
 Dodecanal
 Lauraldehyde
dodecanal
LMFA06000071

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dodecylaldehyde

> <Canonical_Smiles>
CCCCCCCCCCCC=O

> <MMDid>
1905

> <Molecular_Formula>
C12H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.182715

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
   26.4680  -13.4672    0.0000 N   0  0
   25.1522  -13.0517    0.0000 C   0  0
   25.5237  -15.5826    0.0000 C   0  0  2  0  0  0
   27.3431  -12.3717    0.0000 C   0  0
   25.1522  -11.6666    0.0000 C   0  0
   23.9559  -13.7506    0.0000 N   0  0
   24.3904  -14.7641    0.0000 O   0  0
   25.1082  -16.8668    0.0000 C   0  0  1  0  0  0
   26.4742  -11.2385    0.0000 N   0  0
   23.9559  -10.9803    0.0000 C   0  0
   22.7660  -13.0517    0.0000 C   0  0
   23.2950  -15.5638    0.0000 C   0  0  1  0  0  0
   23.7355  -16.8668    0.0000 C   0  0  1  0  0  0
   25.9203  -17.8987    0.0000 O   0  0
   22.7660  -11.6666    0.0000 N   0  0
   23.9497   -9.7541    0.0000 O   0  0
   21.7162  -13.6616    0.0000 N   0  0
   21.9917  -15.1482    0.0000 C   0  0
   22.9486  -17.9113    0.0000 O   0  0
   20.7955  -15.8218    0.0000 O   0  0
   19.4292  -15.8218    0.0000 P   0  0
   18.0568  -15.8218    0.0000 O   0  0
   19.4608  -17.1622    0.0000 O   0  0
   19.4356  -14.5193    0.0000 O   0  0
   16.6905  -15.8218    0.0000 P   0  0
   15.3181  -15.8218    0.0000 O   0  0
   16.6521  -17.1550    0.0000 O   0  0
   16.6269  -14.5193    0.0000 O   0  0
   14.1344  -16.5081    0.0000 C   0  0  1  0  0  0
   12.9383  -15.8218    0.0000 O   0  0
   14.1344  -17.8743    0.0000 C   0  0  2  0  0  0
   11.7483  -16.5081    0.0000 C   0  0  2  0  0  0
   12.9383  -18.5604    0.0000 C   0  0  1  0  0  0
   15.3181  -18.5604    0.0000 O   0  0
   11.7483  -17.8743    0.0000 C   0  0  2  0  0  0
   10.5774  -15.8218    0.0000 C   0  0
   12.9383  -19.8567    0.0000 O   0  0
   10.5774  -18.5604    0.0000 O   0  0
    9.5322  -16.7095    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  6
 33 37  1  6
 35 38  1  6
 36 39  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 35  1  0
M  END
> <Source_Id>
C02280

> <Synonyms>
GDP-L-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-L-galactose

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
1906

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    5.0400  -10.6400    0.0000 C   0  0
    5.0400  -12.0400    0.0000 C   0  0  1  0  0  0
    6.2524  -12.7400    0.0000 C   0  0
    7.4649  -12.0400    0.0000 C   0  0  1  0  0  0
    7.4649  -10.6400    0.0000 C   0  0  2  0  0  0
    6.2524   -9.9400    0.0000 C   0  0
    8.6773  -12.7400    0.0000 C   0  0
    9.8897  -12.0400    0.0000 C   0  0
    9.8897  -10.6400    0.0000 C   0  0  2  0  0  0
    8.6773   -9.9400    0.0000 C   0  0  2  0  0  0
   11.1022   -9.9400    0.0000 C   0  0  1  0  0  0
   11.1022   -8.5400    0.0000 C   0  0
    9.8897   -7.8400    0.0000 C   0  0
    8.6773   -8.5400    0.0000 C   0  0
   12.3146  -10.6400    0.0000 C   0  0
   13.5270   -9.9400    0.0000 C   0  0
   13.5270   -8.5400    0.0000 C   0  0  2  0  0  0
   12.3146   -7.8400    0.0000 C   0  0  1  0  0  0
   14.7395   -7.8400    0.0000 C   0  0
   14.7395   -6.4400    0.0000 C   0  0
   13.5270   -5.7400    0.0000 C   0  0  1  0  0  0
   12.3146   -6.4400    0.0000 C   0  0
   14.7395   -5.0400    0.0000 C   0  0
   14.7395   -3.6400    0.0000 O   0  0
   12.3146   -5.0400    0.0000 C   0  0
    3.8276  -12.7400    0.0000 O   0  0
    7.4649   -9.2400    0.0000 C   0  0
   11.1022  -11.3400    0.0000 C   0  0
   14.7395   -9.2400    0.0000 C   0  0
   11.8246   -9.1000    0.0000 C   0  0
    5.2625  -14.4299    0.0000 C   0  0
    7.2424  -14.4299    0.0000 C   0  0
    7.4669   -7.8412    0.0000 O   0  0
   15.9746   -5.7534    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  6
 21 23  1  1
 23 24  2  0
 21 25  1  6
  2 26  1  1
  5 27  1  1
  9 28  1  1
 17 29  1  1
 11 30  1  6
  3 31  1  0
  3 32  1  0
 14 33  2  0
 23 34  1  0
M  END
> <Source_Id>
C02283

> <Synonyms>
Glycyrrhetinate
 Enoxolone
 Glycyrrhetinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycyrrhetinate

> <Canonical_Smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O

> <MMDid>
1907

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910582D

 58 64  0  0  1  0            999 V2000
   29.4700  -17.3600    0.0000 C   0  0
   29.4700  -18.7600    0.0000 C   0  0  1  0  0  0
   30.6600  -19.4600    0.0000 C   0  0
   31.9200  -18.7600    0.0000 C   0  0  1  0  0  0
   31.9200  -17.3600    0.0000 C   0  0  2  0  0  0
   30.6600  -16.6600    0.0000 C   0  0
   33.1100  -19.4600    0.0000 C   0  0
   34.3000  -18.7600    0.0000 C   0  0
   34.3000  -17.3600    0.0000 C   0  0  2  0  0  0
   33.1100  -16.6600    0.0000 C   0  0  2  0  0  0
   35.5600  -16.6600    0.0000 C   0  0  1  0  0  0
   35.5600  -15.2600    0.0000 C   0  0
   34.3000  -14.5600    0.0000 C   0  0
   33.1100  -15.2600    0.0000 C   0  0
   36.7500  -17.3600    0.0000 C   0  0
   37.9400  -16.6600    0.0000 C   0  0
   37.9400  -15.2600    0.0000 C   0  0  2  0  0  0
   36.7500  -14.5600    0.0000 C   0  0  1  0  0  0
   39.2000  -14.5600    0.0000 C   0  0
   39.2000  -13.1600    0.0000 C   0  0
   37.9400  -12.4600    0.0000 C   0  0  1  0  0  0
   36.7500  -13.1600    0.0000 C   0  0
   28.2800  -16.6600    0.0000 O   0  0
   27.0200  -17.3600    0.0000 C   0  0  1  0  0  0
   27.0200  -18.7600    0.0000 C   0  0  1  0  0  0
   28.2800  -19.4600    0.0000 O   0  0
   25.8300  -16.6600    0.0000 C   0  0  2  0  0  0
   24.6400  -17.3600    0.0000 C   0  0  1  0  0  0
   24.6400  -18.7600    0.0000 C   0  0  2  0  0  0
   25.8300  -19.4600    0.0000 O   0  0
   39.2000  -11.7600    0.0000 C   0  0
   39.2000  -10.3600    0.0000 O   0  0
   36.7500  -11.7600    0.0000 C   0  0
   40.3900  -12.4600    0.0000 O   0  0
   39.2000  -15.9600    0.0000 C   0  0
   35.5600  -18.0600    0.0000 C   0  0
   31.9200  -15.9600    0.0000 C   0  0
   36.1900  -15.8900    0.0000 C   0  0
   31.9200  -14.5600    0.0000 O   0  0
   23.4500  -19.4600    0.0000 C   0  0
   25.8300  -15.2600    0.0000 O   0  0
   23.4500  -16.6600    0.0000 O   0  0
   28.2800  -14.2800    0.0000 C   0  0  2  0  0  0
   29.4700  -13.5800    0.0000 O   0  0
   29.4700  -12.1800    0.0000 C   0  0  1  0  0  0
   28.2800  -11.4800    0.0000 C   0  0  2  0  0  0
   27.0200  -12.1800    0.0000 C   0  0  1  0  0  0
   27.0200  -13.5800    0.0000 C   0  0  1  0  0  0
   25.8300  -11.4800    0.0000 O   0  0
   30.6600  -11.4800    0.0000 C   0  0
   28.2800  -10.0800    0.0000 O   0  0
   25.8300  -14.2800    0.0000 O   0  0
   22.2600  -18.7600    0.0000 O   0  0
   23.4500  -20.8600    0.0000 O   0  0
   31.8500  -12.1800    0.0000 O   0  0
   30.6600  -10.0800    0.0000 O   0  0
   30.6600  -21.1400    0.0000 C   0  0
   29.4700  -20.4400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  6
 24 23  1  1
 24 25  1  0
 25 26  1  1
  2 26  1  1
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
 21 31  1  1
 31 32  2  0
 21 33  1  6
 31 34  1  0
 17 35  1  1
  9 36  1  1
  5 37  1  1
 11 38  1  6
 14 39  2  0
 29 40  1  6
 27 41  1  6
 28 42  1  1
 43 23  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 43 48  1  0
 47 49  1  1
 45 50  1  1
 46 51  1  6
 48 52  1  6
 40 53  1  0
 40 54  2  0
 50 55  1  0
 50 56  2  0
  3 57  1  0
  3 58  1  0
M  END
> <Source_Id>
C02284

> <Synonyms>
Glycyrrhizinate
 Glycyrrhizin
 Glycyrrhizic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycyrrhizinate

> <Canonical_Smiles>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)C(=O)O

> <MMDid>
1908

> <Molecular_Formula>
C42H62O16

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.40379

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   18.0985  -14.7700    0.0000 C   0  0
   18.7938  -15.9805    0.0000 C   0  0
   18.8004  -13.5595    0.0000 C   0  0
   16.6950  -14.7637    0.0000 O   0  0
   18.0856  -17.1909    0.0000 O   0  0
   20.1910  -15.9805    0.0000 O   0  0
   20.1973  -13.5661    0.0000 O   0  0
   18.0985  -12.3427    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C02287
C02500
HYDROXYMALONATE

> <Synonyms>
Hydroxymalonate
 Tartronic acid
 Hydroxymalonic acid
2-Hydroxymalonate
 2-Hydroxymalonic acid
 2-Tartronic acid
hydroxymalonate

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxymalonate

> <Canonical_Smiles>
OC(C(=O)O)C(=O)O

> <MMDid>
1909

> <Molecular_Formula>
C3H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.005875

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   18.9777  -15.8370    0.0000 C   0  0  1  0  0  0
   17.7736  -15.1259    0.0000 C   0  0
   20.2013  -15.1259    0.0000 C   0  0
   18.9777  -17.2334    0.0000 C   0  0
   17.7736  -13.7167    0.0000 C   0  0
   16.5628  -15.8177    0.0000 O   0  0
   20.2013  -13.7167    0.0000 C   0  0
   17.7671  -17.9252    0.0000 C   0  0
   20.1820  -17.9317    0.0000 C   0  0
   18.9777  -13.0249    0.0000 C   0  0
   18.9777  -11.7686    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C02289

> <Synonyms>
Isopiperitenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopiperitenone

> <Canonical_Smiles>
CC(=C)[C@@H]1CCC(=CC1=O)C

> <MMDid>
1910

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   35.0122  -10.0917    0.0000 C   0  0
   36.1632  -10.8609    0.0000 N   0  3
   33.7801  -10.7105    0.0000 C   0  0  1  0  0  0
   36.2154  -12.2433    0.0000 C   0  0
   37.4820  -11.2947    0.0000 C   0  0
   32.5598  -10.0858    0.0000 C   0  0
   33.7801  -12.2144    0.0000 O   0  0
   31.4087  -10.8378    0.0000 C   0  0
   30.1420  -10.2188    0.0000 N   0  0
   31.4029  -12.1334    0.0000 O   0  0
   37.5041  -10.1668    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
M  CHG  1   2   1
M  END
> <Source_Id>
C02290

> <Synonyms>
L-Carnitinamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Carnitinamide

> <Canonical_Smiles>
C[N+](C)(C)C[C@H](O)CC(=O)N

> <MMDid>
1911

> <Molecular_Formula>
C7H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
161.129552

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   19.1800  -16.5900    0.0000 C   0  0  1  0  0  0
   20.3000  -15.8900    0.0000 C   0  0
   17.9900  -15.8900    0.0000 C   0  0
   19.1800  -17.9900    0.0000 N   0  0
   21.4900  -16.5900    0.0000 C   0  0
   16.8000  -16.5900    0.0000 O   0  0
   17.9900  -14.4900    0.0000 O   0  0
   22.7500  -15.8900    0.0000 S   0  0
   23.9400  -16.5900    0.0000 C   0  0
   25.1300  -15.8900    0.0000 C   0  0  1  0  0  0
   26.3200  -16.5900    0.0000 C   0  0
   25.1300  -14.3500    0.0000 N   0  0
   27.5100  -15.8900    0.0000 O   0  0
   26.3200  -17.9900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C02291
HMDB00099
M_cyst_DASH_L_c

> <Synonyms>
L-Cystathionine
L-Cystathionine
L-Cystathionine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Cystathionine

> <Canonical_Smiles>
N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
1912

> <Molecular_Formula>
C7H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.067429

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   15.3801  -14.7712    0.0000 C   0  0
   14.1613  -14.0783    0.0000 C   0  0
   15.3801  -16.1823    0.0000 C   0  0
   16.5861  -14.0719    0.0000 C   0  0
   12.9490  -14.7712    0.0000 C   0  0
   13.4429  -12.8660    0.0000 C   0  0
   14.8414  -12.8660    0.0000 C   0  0
   14.1613  -16.9008    0.0000 C   0  0
   16.5924  -16.8814    0.0000 C   0  0
   17.7984  -14.7647    0.0000 C   0  0
   12.9490  -16.1823    0.0000 C   0  0
   19.0044  -14.0656    0.0000 C   0  0
   20.2167  -14.7584    0.0000 C   0  0
   18.9979  -12.8136    0.0000 C   0  0
   21.4227  -14.0591    0.0000 O   0  0
   22.6286  -14.7518    0.0000 C   0  0
   23.8409  -14.0528    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
  8 11  1  0
M  END
> <Source_Id>
C02293

> <Synonyms>
Latia luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Latia luciferin

> <Canonical_Smiles>
C\C(=C/OC=O)\CCC1=C(C)CCCC1(C)C

> <MMDid>
1913

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   17.7877  -14.4200    0.0000 C   0  0
   18.9968  -13.7190    0.0000 N   0  0
   16.5723  -13.7190    0.0000 N   0  0
   17.7877  -15.8219    0.0000 N   0  0
   20.3456  -14.6300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C02294
HMDB01522

> <Synonyms>
Methylguanidine
Methylguanidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methylguanidine

> <Canonical_Smiles>
CNC(=N)N

> <MMDid>
1914

> <Molecular_Formula>
C2H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.063997

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   18.9187  -14.0680    0.0000 C   0  0
   18.9187  -15.4720    0.0000 C   0  0
   17.9334  -13.1464    0.0000 C   0  0
   20.3225  -14.0680    0.0000 C   0  0
   17.9334  -16.4636    0.0000 C   0  0
   20.3225  -15.4720    0.0000 C   0  0
   18.3006  -11.8005    0.0000 O   0  0
   16.5812  -13.5135    0.0000 O   0  0
   16.5812  -16.0965    0.0000 O   0  0
   18.3006  -17.8095    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C02295

> <Synonyms>
Methylitaconate
 2-Methylene-3-methylsuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylitaconate

> <Canonical_Smiles>
CC(C(=O)O)C(=C)C(=O)O

> <MMDid>
1915

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   17.4653  -15.0608    0.0000 C   0  0
   18.6218  -15.6502    0.0000 N   0  0
   16.4435  -15.6502    0.0000 C   0  0
   17.4653  -13.8875    0.0000 O   0  0
   20.3797  -14.7214    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C02297
C07447

> <Synonyms>
N-Acetyldiamine
Acetylhydrazine

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetyldiamine

> <Canonical_Smiles>
CC(=O)NN

> <MMDid>
1916

> <Molecular_Formula>
C2H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.048013

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   17.9788  -14.5997    0.0000 C   0  0
   17.9788  -13.2634    0.0000 C   0  0
   19.1389  -15.2738    0.0000 N   0  0
   16.8248  -15.2738    0.0000 C   0  0
   20.2929  -13.2634    0.0000 C   0  0
   16.8248  -12.6074    0.0000 C   0  0
   20.2929  -14.5997    0.0000 C   0  0
   19.1389  -16.5918    0.0000 C   0  0
   15.6769  -14.5997    0.0000 C   0  0
   21.2282  -12.3341    0.0000 O   0  0
   15.6769  -13.2634    0.0000 C   0  0
   20.2807  -17.1839    0.0000 C   0  0
   17.9910  -17.2539    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  2  0
  5  7  2  0
  9 11  1  0
M  END
> <Source_Id>
C02298
N-ACETYLINDOXYL

> <Synonyms>
N-Acetylindoxyl
 Acetylindoxyl
N-acetylindoxyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetylindoxyl

> <Canonical_Smiles>
CC(=O)n1cc(O)c2ccccc12

> <MMDid>
1917

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.3966  -14.4366    0.0000 C   0  0
   17.1953  -15.1267    0.0000 C   0  0
   19.6173  -15.1267    0.0000 C   0  0
   18.3903  -13.0434    0.0000 N   0  0
   17.1953  -16.5326    0.0000 C   0  0
   19.6173  -16.5326    0.0000 C   0  0
   19.5980  -12.3469    0.0000 C   0  0
   18.3966  -17.2483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02299
N-METHYLANILINE

> <Synonyms>
N-Methylaniline
 N-Methylbenzenamine
N-methylaniline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Methylaniline

> <Canonical_Smiles>
CNc1ccccc1

> <MMDid>
1918

> <Molecular_Formula>
C7H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.073499

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.3965  -14.4363    0.0000 C   0  0
   17.1947  -15.1268    0.0000 C   0  0
   19.6178  -15.1268    0.0000 C   0  0
   18.3902  -13.0424    0.0000 N   0  0
   17.1947  -16.5333    0.0000 C   0  0
   19.6178  -16.5333    0.0000 C   0  0
   19.5922  -12.3456    0.0000 N   0  0
   18.3965  -17.2493    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02304
PHENYLHYDRAZINE

> <Synonyms>
Phenylhydrazine
 Hydrazinobenzene
 Phenyldiazane
phenylhydrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylhydrazine

> <Canonical_Smiles>
NNc1ccccc1

> <MMDid>
1919

> <Molecular_Formula>
C6H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.068748

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   17.8530  -15.1105    0.0000 C   0  0
   19.0640  -14.4085    0.0000 N   0  0
   16.6357  -14.4085    0.0000 N   0  0
   17.8530  -16.5082    0.0000 N   0  0
   20.2749  -15.1105    0.0000 C   0  0
   19.0640  -13.0107    0.0000 C   0  0
   15.4247  -15.1105    0.0000 P   0  0
   21.4923  -14.4085    0.0000 C   0  0
   15.4247  -16.5082    0.0000 O   0  0
   14.2137  -15.8126    0.0000 O   0  0
   14.2137  -14.4085    0.0000 O   0  0
   22.7033  -15.1105    0.0000 O   0  0
   21.4859  -13.0107    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
M  END
> <Source_Id>
C02305
HMDB01511
CREATINE-P

> <Synonyms>
Phosphocreatine
 N-Phosphocreatine
 Creatine phosphate
Phosphocreatine
creatine-phosphate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phosphocreatine

> <Canonical_Smiles>
CN(CC(=O)O)C(=N)NP(=O)(O)O

> <MMDid>
1920

> <Molecular_Formula>
C4H10N3O5P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.035809

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   18.4100  -14.7437    0.0000 P   0  0
   19.8363  -14.7437    0.0000 N   0  0
   16.9772  -14.7437    0.0000 O   0  0
   18.4165  -13.4357    0.0000 O   0  0
   18.4100  -16.1765    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
M  END
> <Source_Id>
C02306
PHOSPHORAMIDATE

> <Synonyms>
Phosphoramidate
 Phosphoramidic acid
 Amidophosphoric acid
phosphoramidate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phosphoramidate

> <Canonical_Smiles>
NP(=O)(O)O

> <MMDid>
1921

> <Molecular_Formula>
H4NO3P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.992881

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0034    0.1724    0.0000 C   0  0
   -0.9897   -0.1310    0.0000 N   0  0
    1.0448   -0.1586    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1   1
M  SBL   1  2   1   2
M  SDI   1  4   -0.3931   -0.3724   -0.3931    0.4483
M  SDI   1  4    0.3655    0.4379    0.3655   -0.4034
M  END
> <Source_Id>
C02311
C03687

> <Synonyms>
Primary diamine
Alkane-alpha,omega-diamine

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Primary diamine

> <Canonical_Smiles>
NCN

> <MMDid>
1922

> <Molecular_Formula>
CH6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
46.053098

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   17.9001  -16.1859    0.0000 C   0  0  2  0  0  0
   17.8942  -17.5732    0.0000 C   0  0  2  0  0  0
   16.5828  -15.7661    0.0000 C   0  0  1  0  0  0
   19.3048  -14.9443    0.0000 C   0  0
   16.6002  -17.9986    0.0000 C   0  0  1  0  0  0
   19.0891  -18.2551    0.0000 C   0  0
   15.7783  -16.8911    0.0000 C   0  0
   16.1340  -14.4197    0.0000 O   0  0
   20.4940  -15.6437    0.0000 C   0  0
   16.1631  -19.3569    0.0000 O   0  0
   20.2783  -17.5732    0.0000 C   0  0
   21.8580  -15.6437    0.0000 C   0  0
   21.4674  -18.2551    0.0000 C   0  0  2  0  0  0
   23.0413  -14.9443    0.0000 C   0  0
   22.6566  -17.5732    0.0000 C   0  0
   21.4674  -19.6307    0.0000 O   0  0
   24.2187  -15.6263    0.0000 C   0  0
   23.8456  -18.2551    0.0000 C   0  0
   25.4079  -14.9385    0.0000 C   0  0
   25.0522  -17.5732    0.0000 C   0  0
   26.5911  -15.6147    0.0000 C   0  0
   26.2238  -18.2551    0.0000 C   0  0
   27.8035  -14.8976    0.0000 O   0  0
   26.6028  -17.0135    0.0000 O   0  0
   27.4304  -17.5732    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C02314
HMDB01483
LMFA03010025

> <Synonyms>
Prostaglandin F2beta
 Prostaglandin F2b
 Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-
 5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer
 9beta,11alpha-PGF2a
 9beta,11alpha-PGF2alpha
 PGF2b
 PGF2beta
Prostaglandin F2b
LMFA03010025

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin F2beta

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
1923

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.7967  -14.4293    0.0000 C   0  0
   19.0130  -15.1272    0.0000 C   0  0
   16.5866  -15.1272    0.0000 C   0  0
   17.7902  -13.0402    0.0000 C   0  0
   19.0130  -16.5357    0.0000 C   0  0
   20.2167  -14.4293    0.0000 O   0  0
   16.5866  -16.5357    0.0000 C   0  0
   18.9939  -12.3423    0.0000 O   0  0
   17.7967  -17.2464    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C02323
D05790

> <Synonyms>
Salicyl alcohol
 Saligenin
 2-Hydroxybenzyl alcohol
 2-(Hydroxymethyl)phenol
Salicyl alcohol (USAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Salicyl alcohol

> <Canonical_Smiles>
OCc1ccccc1O

> <MMDid>
1924

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   34.5888  -17.5806    0.0000 C   0  0
   34.5888  -18.9812    0.0000 C   0  0
   35.8017  -19.6816    0.0000 C   0  0
   37.0148  -18.9812    0.0000 C   0  0
   37.0148  -17.5806    0.0000 C   0  0
   35.8017  -16.8802    0.0000 C   0  0
   38.2465  -19.6926    0.0000 O   0  0
   38.2465  -16.8692    0.0000 O   0  0
   35.8017  -21.0821    0.0000 O   0  0
   38.2465  -15.4685    0.0000 C   0  0
   34.5720  -21.7923    0.0000 C   0  0
   33.3758  -16.8802    0.0000 C   0  0
   32.1798  -17.5710    0.0000 C   0  0
   30.9918  -16.8851    0.0000 C   0  0
   30.9918  -15.4851    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  8 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C02325

> <Synonyms>
Sinapyl alcohol
 Sinapoyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapyl alcohol

> <Canonical_Smiles>
COc1cc(\C=C\CO)cc(OC)c1O

> <MMDid>
1925

> <Molecular_Formula>
C11H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08921

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   35.5611  -19.8919    0.0000 C   0  0
   36.8495  -19.3090    0.0000 C   0  0
   34.4770  -19.0409    0.0000 N   0  0
   35.0890  -21.2035    0.0000 C   0  0
   38.0736  -19.9442    0.0000 C   0  0
   36.8028  -17.9098    0.0000 O   0  0
   33.3227  -19.8335    0.0000 C   0  0
   34.5353  -17.5721    0.0000 C   0  0
   33.7133  -21.1917    0.0000 C   0  0
   39.2630  -19.2680    0.0000 C   0  0
   38.0561  -21.3376    0.0000 C   0  0
   31.9937  -19.2622    0.0000 C   0  0
   40.4462  -19.9676    0.0000 C   0  0
   39.2453  -22.0313    0.0000 C   0  0
   30.9094  -19.9386    0.0000 C   0  0
   40.4462  -21.3550    0.0000 C   0  0
   29.4928  -19.3090    0.0000 O   0  5
   30.9094  -21.3609    0.0000 O   0  0
   41.6412  -22.0839    0.0000 C   0  0
   27.0899  -19.3899    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
  7  9  2  0
 14 16  2  0
M  CHG  2  17  -1  20   1
M  END
> <Source_Id>
C02328

> <Synonyms>
Tolmetin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tolmetin sodium

> <Canonical_Smiles>
[Na+].Cc1ccc(cc1)C(=O)c2ccc(CC(=O)[O-])n2C

> <MMDid>
1926

> <Molecular_Formula>
C15H14NNaO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.087139

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   32.2355  -28.2727    0.0000 C   0  0  2  0  0  0
   33.3123  -26.0368    0.0000 N   0  0
   31.1017  -27.4492    0.0000 O   0  0
   31.8238  -29.5650    0.0000 C   0  0  1  0  0  0
   32.1216  -25.3209    0.0000 C   0  0
   34.5223  -25.3209    0.0000 C   0  0
   30.0058  -28.2473    0.0000 C   0  0  1  0  0  0
   30.4493  -29.5650    0.0000 C   0  0  1  0  0  0
   32.6409  -30.6093    0.0000 O   0  0
   32.1216  -23.9275    0.0000 N   0  0
   30.9243  -26.0050    0.0000 O   0  0
   34.5223  -23.9275    0.0000 C   0  0
   28.6947  -27.8293    0.0000 C   0  0
   29.6449  -30.6093    0.0000 O   0  0
   33.3188  -23.2434    0.0000 C   0  0
   28.3970  -26.4802    0.0000 O   0  0
   33.3123  -22.0741    0.0000 O   0  0
   27.0160  -26.4802    0.0000 P   0  0
   25.6416  -26.4802    0.0000 O   0  0
   27.0225  -25.0992    0.0000 O   0  0
   27.0160  -27.8546    0.0000 O   0  0
   24.2606  -26.4802    0.0000 P   0  0
   22.8798  -26.4738    0.0000 O   0  0
   24.2606  -25.0992    0.0000 O   0  0
   24.2606  -27.8546    0.0000 O   0  0
   21.6890  -27.1706    0.0000 C   0  0  1  0  0  0
   20.4792  -26.4802    0.0000 O   0  0
   21.6890  -28.5578    0.0000 C   0  0  1  0  0  0
   19.2884  -27.1706    0.0000 C   0  0  2  0  0  0
   20.4792  -29.2672    0.0000 C   0  0  2  0  0  0
   22.8863  -29.2483    0.0000 O   0  0
   19.2884  -28.5578    0.0000 C   0  0  2  0  0  0
   18.0976  -26.4802    0.0000 C   0  0
   20.4792  -30.5713    0.0000 O   0  0
   18.0911  -29.2418    0.0000 O   0  0
   18.0976  -25.0992    0.0000 O   0  0
   16.9003  -27.1706    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  6
 30 34  1  1
 32 35  1  6
 33 36  1  0
 33 37  2  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C02330

> <Synonyms>
UDP-L-iduronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-iduronate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]([C@H]1O)C(=O)O

> <MMDid>
1927

> <Molecular_Formula>
C15H22N2O18P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.034292

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    0.7862    2.1931    0.0000 N   0  0
   -0.0966    1.5931    0.0000 C   0  0  1  0  0  0
    2.1172    2.1931    0.0000 C   0  0
    0.7862    2.9621    0.0000 C   0  0
   -0.3345    0.8793    0.0000 C   0  0  1  0  0  0
   -0.7345    2.0483    0.0000 O   0  0
    2.1172    2.9621    0.0000 C   0  0
    2.7793    1.8069    0.0000 N   0  0
    1.4517    3.3517    0.0000 N   0  0
   -1.1069    0.8793    0.0000 C   0  0  1  0  0  0
    0.1172    0.2586    0.0000 O   0  0
   -1.3552    1.6035    0.0000 C   0  0  1  0  0  0
    2.7793    3.3448    0.0000 C   0  0
    3.4448    2.1931    0.0000 C   0  0
   -1.5586    0.2552    0.0000 O   0  0
   -2.0655    1.8310    0.0000 C   0  0
    3.4448    2.9621    0.0000 N   0  0
    2.7759    4.0966    0.0000 N   0  0
   -2.3103    0.3345    0.0000 P   0  0
   -3.1069    1.3345    0.0000 O   0  0
   -2.2517    1.0586    0.0000 O   0  0
   -3.0552    0.3172    0.0000 O   0  0
   -2.3138   -0.4310    0.0000 O   0  0
   -4.3207    1.3241    0.0000 P   0  0
   -4.3241   -0.3379    0.0000 O   0  0
   -4.3310    2.0655    0.0000 O   0  0
   -5.0862    1.3345    0.0000 O   0  0
   -4.3241   -1.8414    0.0000 P   0  0
   -3.5310   -1.8276    0.0000 O   0  0
   -4.3172   -2.5931    0.0000 O   0  0
   -5.0897   -1.8310    0.0000 O   0  0
   -2.8759   -1.4483    0.0000 C   0  0
   -2.2172   -1.8276    0.0000 C   0  0
   -1.5586   -1.4448    0.0000 C   0  0
   -2.2172   -2.5931    0.0000 C   0  0
   -2.2241   -0.9897    0.0000 C   0  0
   -0.8931   -1.8276    0.0000 C   0  0
   -1.5621   -0.6828    0.0000 O   0  0
   -0.2379   -1.4448    0.0000 N   0  0
   -0.8931   -2.5931    0.0000 O   0  0
    0.4241   -1.8276    0.0000 C   0  0
    1.0793   -1.4448    0.0000 C   0  0
    1.7414   -1.8276    0.0000 C   0  0
    2.4069   -1.4448    0.0000 N   0  0
    1.7414   -2.5931    0.0000 O   0  0
    3.0621   -1.8276    0.0000 C   0  0
    3.7172   -1.4448    0.0000 C   0  0
    4.3793   -1.8276    0.0000 S   0  0
    5.0379   -1.4448    0.0000 C   0  0
    5.7000   -1.8276    0.0000 C   0  0
    5.0379   -0.6828    0.0000 O   0  0
    6.3517   -1.4448    0.0000 C   0  0
    7.0138   -1.8276    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C02331

> <Synonyms>
Vinylacetyl-CoA
 3-Butenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vinylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=C

> <MMDid>
1928

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   14.4290  -11.9617    0.0000 C   0  0
   14.4290  -11.1323    0.0000 C   0  0
   15.1536  -12.3820    0.0000 N   0  0
   13.7079  -12.3820    0.0000 N   0  0
   15.1467  -10.7128    0.0000 N   0  0
   13.7079  -10.7232    0.0000 C   0  0
   15.8781  -11.9694    0.0000 C   0  0
   12.9971  -11.9617    0.0000 C   0  0
   15.8747  -11.1289    0.0000 C   0  0
   12.9971  -11.1323    0.0000 N   0  0
   13.7044   -9.9040    0.0000 O   0  0
   12.2871  -12.3717    0.0000 O   0  0
   16.5779  -10.7163    0.0000 C   0  0
   17.2921  -11.1220    0.0000 C   0  0
   16.5779   -9.8971    0.0000 O   0  0
   17.9987  -10.7128    0.0000 C   0  0
   17.2956  -11.9445    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C02333

> <Synonyms>
Xanthopterin-B2
 1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthopterin-B2

> <Canonical_Smiles>
CC(O)C(=O)C1=NC2=C(NC1)NC(=O)NC2=O

> <MMDid>
1929

> <Molecular_Formula>
C9H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.070206

$$$$

  SciTegic01210910582D

 45 47  0  0  1  0            999 V2000
    7.4333  -13.8417    0.0000 C   0  0
    7.4333  -14.6667    0.0000 C   0  0
    8.1495  -15.0792    0.0000 C   0  0
    8.1495  -13.4292    0.0000 C   0  0
    8.8615  -13.8417    0.0000 C   0  0
    8.8580  -14.6667    0.0000 C   0  0
    9.5707  -15.0822    0.0000 C   0  0
   10.2869  -14.6728    0.0000 C   0  0
   10.2905  -13.8478    0.0000 C   0  0
    9.5778  -13.4322    0.0000 O   0  0
   11.0067  -13.4383    0.0000 O   0  0
    9.5672  -15.9072    0.0000 C   0  0
    6.7191  -13.4288    0.0000 N   0  0
    3.6289  -12.4197    0.0000 C   0  0  1  0  0  0
    4.3664  -12.1589    0.0000 C   0  0
    3.6365  -13.4318    0.0000 N   0  0
    2.9790  -11.9816    0.0000 C   0  0
    5.0135  -12.6073    0.0000 N   0  0
    4.3664  -11.3724    0.0000 O   0  0
    3.6365  -14.2251    0.0000 C   0  0
    2.2346  -12.2424    0.0000 C   0  0
    6.0953  -12.1762    0.0000 C   0  0  1  0  0  0
    2.9508  -14.6184    0.0000 O   0  0
    4.3181  -14.6219    0.0000 O   0  0
    1.5661  -11.8284    0.0000 C   0  0
    6.0918  -11.3862    0.0000 C   0  0
    6.7320  -12.6391    0.0000 C   0  0
    2.2691  -14.2217    0.0000 C   0  0
    0.4913  -12.2003    0.0000 N   0  0
    5.4557  -10.9240    0.0000 C   0  0
    7.3758  -12.1969    0.0000 O   0  0
    1.5840  -14.6150    0.0000 C   0  0
   -0.0897  -11.6332    0.0000 C   0  0
    5.4695  -10.1375    0.0000 C   0  0
    0.8879  -14.2113    0.0000 C   0  0
    1.5840  -15.4111    0.0000 C   0  0
   -0.8961  -12.0754    0.0000 N   0  0
   -0.0751  -10.9378    0.0000 N   0  0
    4.5616   -9.6719    0.0000 N   0  0
    0.2064  -14.6150    0.0000 C   0  0
    0.8879  -15.8078    0.0000 C   0  0
    4.5547   -8.8784    0.0000 C   0  0
    0.2064  -15.4111    0.0000 C   0  0
    3.8973   -8.4921    0.0000 N   0  0
    5.2501   -8.4645    0.0000 N   0  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  2  0
  1  2  1  0
  7 12  1  0
  2  3  2  0
  1 13  1  0
  3  6  1  0
  5  4  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 22 18  1  1
 20 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 25 29  1  0
 26 30  1  0
 27 13  1  0
 27 31  2  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  0
 33 38  2  0
 34 39  1  0
 35 40  2  0
 36 41  1  0
 39 42  1  0
 40 43  1  0
 42 44  1  0
 42 45  2  0
 41 43  2  0
M  END
> <Source_Id>
C02334

> <Synonyms>
Z-Arg-Arg-NHMec
 Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Z-Arg-Arg-NHMec

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12

> <MMDid>
1930

> <Molecular_Formula>
C30H39N9O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.302331

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    0.8552    2.7379    0.0000 N   0  0
    0.5448    1.4345    0.0000 C   0  0  1  0  0  0
   -0.4552    2.7379    0.0000 C   0  0
    0.8586    3.4966    0.0000 C   0  0
    0.3172    0.7276    0.0000 C   0  0  1  0  0  0
   -0.0759    1.8828    0.0000 O   0  0
   -0.4552    3.4966    0.0000 C   0  0
   -1.1138    2.3552    0.0000 N   0  0
    0.2000    3.8759    0.0000 N   0  0
   -0.4483    0.7276    0.0000 C   0  0  1  0  0  0
    0.7586    0.1241    0.0000 O   0  0
   -0.6862    1.4448    0.0000 C   0  0  1  0  0  0
   -1.1138    3.8690    0.0000 C   0  0
   -1.7621    2.7379    0.0000 C   0  0
   -0.8310    0.1931    0.0000 O   0  0
   -1.3862    1.6655    0.0000 C   0  0
   -1.7621    3.4966    0.0000 N   0  0
   -1.1138    4.6207    0.0000 N   0  0
   -1.6310    0.1966    0.0000 P   0  0
   -2.3759    1.1655    0.0000 O   0  0
   -1.5724    0.9103    0.0000 O   0  0
   -2.4345    0.2034    0.0000 O   0  0
   -1.6345   -0.5586    0.0000 O   0  0
   -3.6103    1.1655    0.0000 P   0  0
   -3.6103   -0.4207    0.0000 O   0  0
   -3.6034    1.9241    0.0000 O   0  0
   -4.3276    1.1621    0.0000 O   0  0
   -3.6069   -1.9483    0.0000 P   0  0
   -2.8241   -1.9345    0.0000 O   0  0
   -3.6207   -2.8379    0.0000 O   0  0
   -4.3586   -1.9379    0.0000 O   0  0
   -2.1793   -1.5621    0.0000 C   0  0
   -1.5276   -1.9345    0.0000 C   0  0
   -0.8793   -1.5621    0.0000 C   0  0
   -1.5379   -2.6034    0.0000 C   0  0
   -1.5448   -1.1586    0.0000 C   0  0
   -0.2310   -1.9345    0.0000 C   0  0
   -0.8793   -0.8103    0.0000 O   0  0
    0.4207   -1.5586    0.0000 N   0  0
   -0.2310   -2.6862    0.0000 O   0  0
    1.0690   -1.9345    0.0000 C   0  0
    1.7172   -1.5586    0.0000 C   0  0
    2.3690   -1.9345    0.0000 C   0  0
    3.0172   -1.5586    0.0000 N   0  0
    2.3690   -2.6862    0.0000 O   0  0
    3.6690   -1.9345    0.0000 C   0  0
    4.3172   -1.5586    0.0000 C   0  0
    4.9655   -1.9345    0.0000 S   0  0
    5.6138   -1.5586    0.0000 C   0  0
    6.2621   -1.9345    0.0000 C   0  0
    5.6172   -0.8103    0.0000 O   0  0
    6.9138   -1.5586    0.0000 C   0  0
    7.5621   -1.9345    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C02335
HMDB06805

> <Synonyms>
beta-Alanyl-CoA
Beta-Alanyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Alanyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN

> <MMDid>
1931

> <Molecular_Formula>
C24H41N8O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.152329

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   23.3627  -14.9099    0.0000 C   0  0  2  0  0  0
   22.9367  -16.2051    0.0000 C   0  0  2  0  0  0
   22.2017  -14.0699    0.0000 O   0  0
   24.3427  -13.9064    0.0000 C   0  0
   24.6461  -15.3767    0.0000 O   0  0
   21.5250  -16.2051    0.0000 C   0  0  1  0  0  0
   23.7592  -17.3485    0.0000 O   0  0
   21.0699  -14.8808    0.0000 C   0  0  1  0  0  0
   25.6204  -14.4957    0.0000 O   0  0
   20.7082  -17.3544    0.0000 O   0  0
   19.7338  -14.4607    0.0000 C   0  0
   18.8938  -15.5866    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  6
  8 11  1  1
 11 12  1  0
  6  8  1  0
M  END
> <Source_Id>
C02336
HMDB00660
C02336

> <Synonyms>
beta-D-Fructose
 beta-Fruit sugar
 beta-D-arabino-Hexulose
 beta-Levulose
 Fructose
D-Fructose
beta-D-Fructose

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Fructose

> <Canonical_Smiles>
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O

> <MMDid>
1932

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   22.1137  -16.8951    0.0000 C   0  0  2  0  0  0
   20.9042  -16.1938    0.0000 C   0  0  2  0  0  0
   23.3358  -16.1938    0.0000 C   0  0  2  0  0  0
   22.1137  -18.2911    0.0000 O   0  0
   20.9042  -14.7980    0.0000 C   0  0  1  0  0  0
   19.7076  -16.8951    0.0000 O   0  0
   23.3358  -14.7980    0.0000 C   0  0  2  0  0  0
   24.5518  -16.8951    0.0000 O   0  0
   22.1137  -14.0967    0.0000 O   0  0
   19.6882  -14.0967    0.0000 C   0  0
   24.5518  -14.0967    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C02338

> <Synonyms>
beta-L-Rhamnose
 beta-6-Deoxy-L-mannose
 beta-L-Mannomethylose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-L-Rhamnose

> <Canonical_Smiles>
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1933

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   18.3678  -14.9498    0.0000 C   0  0
   19.5666  -15.6410    0.0000 C   0  0
   18.3678  -13.5669    0.0000 C   0  0
   17.1753  -15.6410    0.0000 C   0  0
   19.5666  -17.0864    0.0000 C   0  0
   19.5666  -12.8819    0.0000 C   0  0
   15.9139  -14.9433    0.0000 O   0  0
   17.1816  -16.9484    0.0000 O   0  0
   18.5748  -17.9784    0.0000 O   0  0
   20.7591  -18.0474    0.0000 O   0  0
   20.8971  -13.5733    0.0000 O   0  0
   19.6291  -11.5683    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C02341
HMDB00958

> <Synonyms>
trans-Aconitate
 trans-Aconitic acid
trans-Aconitic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-Aconitate

> <Canonical_Smiles>
OC(=O)C\C(=C/C(=O)O)\C(=O)O

> <MMDid>
1934

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.01644

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   24.5702  -19.5582    0.0000 C   0  0
   25.7800  -18.8661    0.0000 C   0  0  1  0  0  0
   24.5702  -20.9602    0.0000 C   0  0
   23.3604  -18.8661    0.0000 C   0  0
   25.7800  -17.4642    0.0000 C   0  0  1  0  0  0
   26.9957  -19.5582    0.0000 O   0  0
   23.3604  -21.6639    0.0000 C   0  0
   22.1447  -19.5582    0.0000 C   0  0
   24.5702  -16.7603    0.0000 C   0  0
   26.9957  -16.7603    0.0000 N   0  0
   22.1447  -20.9602    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  8 11  2  0
M  END
> <Source_Id>
C02343
C07911
HMDB01942
DB00397

> <Synonyms>
(+)-Norephedrine
 d-Norephedrine
 Norephedrine
Phenylpropanolamine
 (+-)-Phenylpropanolamine
Phenylpropanolamine
Phenylpropanolamine

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(+)-Norephedrine

> <Canonical_Smiles>
C[C@@H](N)[C@@H](O)c1ccccc1

> <MMDid>
1935

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
    0.3966   -0.7000    0.0000 C   0  0  2  0  0  0
   -0.3069   -0.3586    0.0000 C   0  0  1  0  0  0
    0.1862    0.1000    0.0000 C   0  0
    1.1310   -0.3586    0.0000 C   0  0
    0.3931   -1.5276    0.0000 C   0  0
   -0.3069    0.4759    0.0000 C   0  0
   -1.0276   -0.7690    0.0000 O   0  0
    0.4069    0.8966    0.0000 C   0  0  2  0  0  0
    1.1310    0.4759    0.0000 C   0  0
   -1.1035    0.6931    0.0000 C   0  0
   -0.9000    1.0690    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  1
  4  9  1  0
  6 10  1  0
  6 11  1  0
  6  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C02344
LMPR0102120005

> <Synonyms>
(-)-endo-Fenchol
 Fenchyl alcohol
LMPR0102120005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-endo-Fenchol

> <Canonical_Smiles>
C[C@]12CC[C@H](C1)C(C)(C)[C@H]2O

> <MMDid>
1936

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   14.5526  -15.4809    0.0000 C   0  0
   14.5526  -16.3111    0.0000 C   0  0
   15.3027  -15.0676    0.0000 O   0  0
   13.8315  -15.0676    0.0000 C   0  0
   15.2814  -16.7314    0.0000 C   0  0
   13.8315  -16.7348    0.0000 C   0  0
   16.0066  -15.4698    0.0000 C   0  0  1  0  0  0
   13.1165  -15.4809    0.0000 C   0  0
   16.0135  -16.3145    0.0000 C   0  0
   15.3061  -17.5684    0.0000 O   0  0
   13.1165  -16.3111    0.0000 C   0  0
   16.7216  -15.0565    0.0000 C   0  0
   16.7181  -14.2332    0.0000 C   0  0
   17.4358  -15.4629    0.0000 C   0  0
   17.4254  -13.8164    0.0000 C   0  0
   18.1370  -15.0496    0.0000 C   0  0
   18.1439  -14.2263    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  6
 12 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
  7  9  1  0
  8 11  1  0
 16 17  2  0
M  END
> <Source_Id>
C02345

> <Synonyms>
(2S)-Flavan-4-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-Flavan-4-ol

> <Canonical_Smiles>
OC1C[C@H](Oc2ccccc12)c3ccccc3

> <MMDid>
1937

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   30.9400  -15.5400    0.0000 C   0  0  2  0  0  0
   31.4300  -14.2100    0.0000 N   0  0
   29.5400  -15.5400    0.0000 C   0  0
   31.7800  -16.6600    0.0000 N   0  0
   30.2400  -13.3700    0.0000 C   0  0
   29.1200  -14.2100    0.0000 N   0  0
   28.7000  -16.6600    0.0000 O   0  0
   33.1800  -16.6600    0.0000 C   0  0
   30.2400  -11.9700    0.0000 O   0  0
   34.0200  -17.7100    0.0000 N   0  0
   33.7400  -15.4000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  5  6  1  0
M  END
> <Source_Id>
C02348

> <Synonyms>
(R)(-)-Allantoin
 (R)-Allantoin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)(-)-Allantoin

> <Canonical_Smiles>
NC(=O)N[C@@H]1NC(=O)NC1=O

> <MMDid>
1938

> <Molecular_Formula>
C4H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.043991

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   18.6453  -14.0440    0.0000 C   0  0  1  0  0  0
   19.7458  -13.3968    0.0000 N   0  0
   18.6453  -15.3268    0.0000 C   0  0
   17.1155  -13.3732    0.0000 N   0  0
   20.8579  -14.0440    0.0000 C   0  0
   20.8579  -15.3268    0.0000 N   0  0
   17.7450  -16.2331    0.0000 O   0  0
   16.0092  -14.0205    0.0000 C   0  0
   21.9643  -13.4085    0.0000 O   0  0
   14.9028  -13.3850    0.0000 N   0  0
   16.0151  -15.2974    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  5  6  1  0
M  END
> <Source_Id>
C02350

> <Synonyms>
(S)(+)-Allantoin
 (S)-Allantoin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)(+)-Allantoin

> <Canonical_Smiles>
NC(=O)N[C@H]1NC(=O)NC1=O

> <MMDid>
1939

> <Molecular_Formula>
C4H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.043991

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   17.8232  -14.0344    0.0000 C   0  0
   19.0440  -14.7309    0.0000 C   0  0
   16.6216  -14.7309    0.0000 C   0  0
   17.8232  -12.6410    0.0000 O   0  0
   19.0440  -16.1373    0.0000 C   0  0
   20.2457  -14.0279    0.0000 O   0  0
   16.6216  -16.1373    0.0000 C   0  0
   17.8232  -16.8466    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  5  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C02351

> <Synonyms>
1,2-Benzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Benzoquinone

> <Canonical_Smiles>
O=C1C=CC=CC1=O

> <MMDid>
1940

> <Molecular_Formula>
C6H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.02113

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.3966    0.5138    0.0000 C   0  0  2  0  0  0
   -0.6483   -0.2310    0.0000 C   0  0  1  0  0  0
    0.3621    0.7586    0.0000 N   0  0
   -1.0690    1.0138    0.0000 O   0  0
   -1.4655   -0.2241    0.0000 C   0  0  1  0  0  0
   -0.4000   -1.0069    0.0000 O   0  0
    0.9931    0.3241    0.0000 C   0  0
    0.6448    1.5828    0.0000 C   0  0
   -1.7172    0.5483    0.0000 C   0  0  1  0  0  0
   -1.7207   -1.0000    0.0000 O   0  0
   -1.0621   -1.4828    0.0000 P   0  0
    1.7207    0.8586    0.0000 C   0  0
    1.0724   -0.5138    0.0000 N   0  0
    1.5000    1.5759    0.0000 N   0  0
   -2.5035    0.8034    0.0000 C   0  0
   -0.4828   -2.0655    0.0000 O   0  0
   -1.6552   -2.0655    0.0000 O   0  0
    2.4586    0.5310    0.0000 C   0  0
    1.8517   -0.8621    0.0000 C   0  0
   -3.1172    0.2517    0.0000 O   0  0
    2.5552   -0.3448    0.0000 N   0  0
    3.1103    1.0172    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  1
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 15 20  1  0
 18 21  2  0
 18 22  1  0
  5  9  1  0
 10 11  1  0
 12 14  1  0
 19 21  1  0
M  END
> <Source_Id>
C02353

> <Synonyms>
2',3'-Cyclic AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3'-Cyclic AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@@H]34

> <MMDid>
1941

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.3724   -0.3379    0.0000 C   0  0  1  0  0  0
   -0.1207    0.4069    0.0000 C   0  0  2  0  0  0
   -1.1931   -0.3379    0.0000 C   0  0  1  0  0  0
   -0.1138   -1.1172    0.0000 O   0  0
    0.6690    0.6655    0.0000 N   0  0
   -0.7931    0.9069    0.0000 O   0  0
   -1.4483    0.4379    0.0000 C   0  0  2  0  0  0
   -1.4448   -1.1207    0.0000 O   0  0
   -0.7793   -1.6035    0.0000 P   0  0
    1.2897    0.1103    0.0000 C   0  0
    0.8414    1.4759    0.0000 C   0  0
   -2.2379    0.6966    0.0000 C   0  0
   -0.1966   -2.1862    0.0000 O   0  0
   -1.3759   -2.1862    0.0000 O   0  0
    2.0828    0.3724    0.0000 N   0  0
    1.1241   -0.7000    0.0000 O   0  0
    1.6276    1.7414    0.0000 C   0  0
   -2.8552    0.1448    0.0000 O   0  0
    2.2552    1.1897    0.0000 C   0  0
    3.0448    1.4448    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  1  0
 15 19  2  0
 19 20  1  0
  6  7  1  0
  8  9  1  0
 17 19  1  0
M  END
> <Source_Id>
C02354

> <Synonyms>
2',3'-Cyclic CMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3'-Cyclic CMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23

> <MMDid>
1942

> <Molecular_Formula>
C9H12N3O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.041289

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.3724   -0.3379    0.0000 C   0  0  1  0  0  0
   -0.1207    0.4069    0.0000 C   0  0  2  0  0  0
   -1.1931   -0.3379    0.0000 C   0  0  1  0  0  0
   -0.1172   -1.1172    0.0000 O   0  0
    0.6655    0.6655    0.0000 N   0  0
   -0.7931    0.9069    0.0000 O   0  0
   -1.4483    0.4379    0.0000 C   0  0  2  0  0  0
   -1.4448   -1.1207    0.0000 O   0  0
   -0.7793   -1.6035    0.0000 P   0  0
    1.2897    0.1103    0.0000 C   0  0
    0.8414    1.4759    0.0000 C   0  0
   -2.2379    0.6966    0.0000 C   0  0
   -0.1966   -2.1862    0.0000 O   0  0
   -1.3759   -2.1862    0.0000 O   0  0
    2.0828    0.3724    0.0000 N   0  0
    1.1241   -0.7000    0.0000 O   0  0
    1.6276    1.7414    0.0000 C   0  0
   -2.8552    0.1448    0.0000 O   0  0
    2.2552    1.1897    0.0000 C   0  0
    3.0483    1.4448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  1  0
 15 19  1  0
 19 20  2  0
  6  7  1  0
  8  9  1  0
 17 19  1  0
M  END
> <Source_Id>
C02355

> <Synonyms>
2',3'-Cyclic UMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3'-Cyclic UMP

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@@H]2OP(=O)(O)O[C@H]12)N3C=CC(=O)NC3=O

> <MMDid>
1943

> <Molecular_Formula>
C9H11N2O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.025305

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   -0.0931   -0.1621    0.0000 C   0  0  2  0  0  0
    0.5552    0.2138    0.0000 C   0  0
   -0.7414    0.2138    0.0000 C   0  0
   -0.0931   -0.9103    0.0000 N   0  0
    1.2069   -0.1621    0.0000 O   0  0
    0.5552    0.9655    0.0000 O   0  0
   -1.3931   -0.1621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C02356
HMDB00452
LMFA01100034
C02356

> <Synonyms>
(S)-2-Aminobutanoate
 (S)-2-Aminobutanoic acid
 (S)-2-Aminobutyric acid
L-a-aminobutyric acid
LMFA01100034
(S)-2-Aminobutanoate

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-2-Aminobutanoate

> <Canonical_Smiles>
CC[C@H](N)C(=O)O

> <MMDid>
1944

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1310    0.1517    0.0000 C   0  0
    0.5276   -0.2207    0.0000 C   0  0
   -0.7793   -0.2207    0.0000 C   0  0
   -0.1345    0.9034    0.0000 C   0  0
    0.5276   -0.9793    0.0000 C   0  0
    1.1759    0.1552    0.0000 Cl  0  0
   -0.7793   -0.9793    0.0000 C   0  0
    0.5138    1.2793    0.0000 O   0  0
   -0.7828    1.2759    0.0000 O   0  0
   -0.1310   -1.3621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 10  2  0
M  END
> <Source_Id>
C02357

> <Synonyms>
2-Chlorobenzoate
 2-Chlorobenzoic acid
 o-Chlorobenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chlorobenzoate

> <Canonical_Smiles>
OC(=O)c1ccccc1Cl

> <MMDid>
1945

> <Molecular_Formula>
C7H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.99780771

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.8168  -14.4118    0.0000 C   0  0
   19.0396  -15.1098    0.0000 C   0  0
   16.6131  -15.1098    0.0000 C   0  0
   17.8803  -13.0926    0.0000 C   0  0
   19.0396  -16.5183    0.0000 C   0  0
   20.2433  -14.4118    0.0000 F   0  0
   16.6131  -16.5183    0.0000 C   0  0
   19.0903  -12.3947    0.0000 O   0  0
   16.6702  -12.4010    0.0000 O   0  0
   17.8168  -17.2290    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 10  2  0
M  END
> <Source_Id>
C02359
2-FLUOROBENZOATE

> <Synonyms>
2-Fluorobenzoate
 2-Fluorobenzoic acid
2-fluorobenzoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Fluorobenzoate

> <Canonical_Smiles>
OC(=O)c1ccccc1F

> <MMDid>
1946

> <Molecular_Formula>
C7H5FO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.0273582

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   19.0641  -14.4017    0.0000 C   0  0
   20.2740  -15.1031    0.0000 C   0  0
   17.8478  -15.1031    0.0000 C   0  0
   21.4840  -14.4017    0.0000 C   0  0
   20.2740  -16.4996    0.0000 O   0  0
   16.6379  -14.4017    0.0000 C   0  0
   22.6939  -15.1031    0.0000 O   0  0
   21.4774  -12.9988    0.0000 O   0  0
   15.4216  -15.1031    0.0000 C   0  0
   14.2117  -14.3952    0.0000 O   0  0
   15.4281  -16.4996    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C02360
HMDB00321
LMFA01170049

> <Synonyms>
2-Hydroxyadipate
2-Hydroxyadipic acid
LMFA01170049

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyadipate

> <Canonical_Smiles>
OC(CCCC(=O)O)C(=O)O

> <MMDid>
1947

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   17.7944  -15.0863    0.0000 C   0  0
   19.0113  -14.3910    0.0000 C   0  0
   17.7944  -16.4899    0.0000 C   0  0
   16.5839  -14.3910    0.0000 O   0  0
   19.0113  -12.9874    0.0000 C   0  0
   16.5839  -17.1853    0.0000 O   0  0
   19.0113  -17.1853    0.0000 O   0  0
   20.2218  -12.2918    0.0000 N   0  0
   17.7944  -12.2918    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C02362
C03443
2-OXOSUCCINAMATE

> <Synonyms>
2-Oxosuccinamate
gamma-Aminooxaloacetate
 Oxaloacetamide
2-oxosuccinamate

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Oxosuccinamate

> <Canonical_Smiles>
NC(=O)CC(=O)C(=O)O

> <MMDid>
1948

> <Molecular_Formula>
C4H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.021859

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.8141  -16.4839    0.0000 C   0  0
   17.8141  -15.0742    0.0000 C   0  0
   16.5899  -17.2016    0.0000 C   0  0
   19.0187  -17.1825    0.0000 O   0  0
   16.5899  -14.3821    0.0000 C   0  0
   15.3853  -16.4839    0.0000 C   0  0
   20.2235  -16.4839    0.0000 C   0  0
   15.3853  -15.0742    0.0000 C   0  0
   16.5836  -12.9852    0.0000 C   0  0
   21.4346  -17.1760    0.0000 C   0  0
   17.7947  -12.2929    0.0000 O   0  0
   15.3725  -12.2994    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  2  0
  6  8  1  0
M  END
> <Source_Id>
C02363

> <Synonyms>
3-Ethoxybenzoate
 3-Ethoxybenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethoxybenzoate

> <Canonical_Smiles>
CCOc1cccc(c1)C(=O)O

> <MMDid>
1949

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.8170  -14.4171    0.0000 C   0  0
   19.0388  -15.1080    0.0000 C   0  0
   16.6077  -15.1080    0.0000 C   0  0
   17.8805  -13.0224    0.0000 C   0  0
   19.0388  -16.5154    0.0000 C   0  0
   16.6077  -16.5154    0.0000 C   0  0
   19.0895  -12.3315    0.0000 O   0  0
   16.6714  -12.3380    0.0000 O   0  0
   17.8170  -17.2319    0.0000 C   0  0
   20.2416  -17.2126    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6  9  2  0
M  END
> <Source_Id>
C02364

> <Synonyms>
3-Fluorobenzoate
 3-Fluorobenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluorobenzoate

> <Canonical_Smiles>
OC(=O)c1cccc(F)c1

> <MMDid>
1950

> <Molecular_Formula>
C7H5FO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.0273582

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.1586    0.5448    0.0000 C   0  0
   -0.1552   -0.2828    0.0000 C   0  0
    0.6276    0.8034    0.0000 N   0  0
   -0.8655    0.9552    0.0000 C   0  0
    0.6345   -0.5345    0.0000 C   0  0
   -0.8655   -0.6966    0.0000 C   0  0
    1.1172    0.1345    0.0000 C   0  0
   -1.5828    0.5414    0.0000 C   0  0
    0.8931   -1.3207    0.0000 C   0  0
   -1.5828   -0.2828    0.0000 C   0  0
    1.9414    0.1379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  5  7  1  0
  8 10  2  0
M  END
> <Source_Id>
C02366
3-METHYLOXINDOLE

> <Synonyms>
3-Methyloxindole
 1,3-Dihydro-3-methyl-2H-indol-2-one
3-methyloxindole

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methyloxindole

> <Canonical_Smiles>
CC1C(=O)Nc2ccccc12

> <MMDid>
1951

> <Molecular_Formula>
C9H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.068414

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   22.0325  -15.1184    0.0000 C   0  0
   20.8161  -15.8199    0.0000 C   0  0
   23.2422  -15.8199    0.0000 C   0  0
   22.0325  -13.7921    0.0000 O   0  0
   19.6062  -15.1184    0.0000 C   0  0
   24.4520  -15.1184    0.0000 C   0  0
   18.3965  -15.8199    0.0000 C   0  0
   25.6619  -15.8262    0.0000 O   0  0
   24.4520  -13.7921    0.0000 O   0  0
   17.1801  -15.1184    0.0000 C   0  0
   15.9705  -15.8199    0.0000 C   0  0
   14.7606  -15.1184    0.0000 C   0  0
   13.5444  -15.8199    0.0000 C   0  0
   12.3345  -15.1184    0.0000 C   0  0
   11.1183  -15.8199    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C02367
HMDB10727
3-OXODODECANOATE
LMFA01060091

> <Synonyms>
3-Oxododecanoic acid
 3-Oxododecanoate
3-Oxo-Dodecanoic acid
3-oxododecanoate
LMFA01060091

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxododecanoic acid

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)O

> <MMDid>
1952

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.3793    0.0000 C   0  0
   -0.0034    1.1310    0.0000 C   0  0
   -0.6517    0.0034    0.0000 C   0  0
    0.6586    0.0034    0.0000 C   0  0
    0.6448    1.5069    0.0000 O   0  0
   -0.6517    1.5035    0.0000 O   0  0
   -0.6517   -0.7517    0.0000 C   0  0
    0.6586   -0.7517    0.0000 C   0  0
    0.0000   -1.1379    0.0000 C   0  0
   -0.0034   -1.8862    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C02370
DB03728

> <Synonyms>
4-Chlorobenzoate
 4-Chlorobenzoic acid
4-Chlorobenzoic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Chlorobenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(Cl)cc1

> <MMDid>
1953

> <Molecular_Formula>
C7H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.99780771

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.4100  -13.7162    0.0000 C   0  0
   18.4037  -12.3214    0.0000 C   0  0
   17.2008  -14.4072    0.0000 C   0  0
   19.6320  -14.4072    0.0000 C   0  0
   19.6129  -11.6302    0.0000 O   0  0
   17.1943  -11.6367    0.0000 O   0  0
   17.2008  -15.8148    0.0000 C   0  0
   19.6320  -15.8148    0.0000 C   0  0
   18.4100  -16.5251    0.0000 C   0  0
   18.4037  -17.9199    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C02371
4-FLUOROBENZOATE

> <Synonyms>
4-Fluorobenzoate
 4-Fluorobenzoic acid
4-fluorobenzoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Fluorobenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(F)cc1

> <MMDid>
1954

> <Molecular_Formula>
C7H5FO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.0273582

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.7138    0.4138    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    1.4276    0.8241    0.0000 N   0  0
    0.0000   -0.8241    0.0000 C   0  0
   -0.7138    0.4138    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 C   0  0
   -1.4276   -0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  7  2  0
M  END
> <Source_Id>
C02372
HMDB01169

> <Synonyms>
4-Hydroxyaniline
 4-Aminophenol
 p-Aminophenol
 4-Aminobenzenol
4-Aminophenol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyaniline

> <Canonical_Smiles>
Nc1ccc(O)cc1

> <MMDid>
1955

> <Molecular_Formula>
C6H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.052764

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   17.8525  -15.7885    0.0000 C   0  0
   16.6426  -15.0870    0.0000 C   0  0
   19.0687  -15.0870    0.0000 C   0  0
   15.4264  -15.7885    0.0000 C   0  0
   16.6426  -13.6907    0.0000 C   0  0
   20.2786  -15.7885    0.0000 C   0  0
   21.4885  -15.0870    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  2  0
M  END
> <Source_Id>
C02373
HMDB01318
4-METHYLPENTANAL
C02373
M_4mptnl_m

> <Synonyms>
4-Methylpentanal
 Isocaproaldehyde
 Isohexanal
4-Methylpentanal
4-methylpentanal
4-Methylpentanal
4-Methylpentanal

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Methylpentanal

> <Canonical_Smiles>
CC(C)CCC=O

> <MMDid>
1956

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5103    0.2966    0.0000 C   0  0
   -0.1448    0.6724    0.0000 C   0  0
    0.5103   -0.4621    0.0000 C   0  0
    1.1586    0.6724    0.0000 O   0  0
   -0.7966    0.2966    0.0000 C   0  0
   -0.1483    1.4207    0.0000 O   0  0
   -0.1448   -0.8448    0.0000 C   0  0
   -0.7966   -0.4621    0.0000 C   0  0
   -0.1483   -1.5931    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7  8  2  0
M  END
> <Source_Id>
C02375

> <Synonyms>
4-Chlorocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chlorocatechol

> <Canonical_Smiles>
Oc1ccc(Cl)cc1O

> <MMDid>
1957

> <Molecular_Formula>
C6H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.99780771

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.4037  -14.0319    0.0000 C   0  0
   19.6262  -14.7231    0.0000 C   0  0
   17.2003  -14.7231    0.0000 N   0  0
   18.4037  -12.6365    0.0000 N   0  0
   19.6262  -16.1313    0.0000 C   0  0
   20.8296  -14.0254    0.0000 C   0  0
   17.2003  -16.1313    0.0000 C   0  0
   18.4037  -16.8419    0.0000 N   0  0
   15.9904  -16.8226    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  2  0
  7  8  1  0
M  END
> <Source_Id>
C02376

> <Synonyms>
5-Methylcytosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methylcytosine

> <Canonical_Smiles>
CC1=CNC(=O)N=C1N

> <MMDid>
1958

> <Molecular_Formula>
C5H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.058912

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   21.8300  -17.6973    0.0000 C   0  0
   23.0454  -18.3901    0.0000 C   0  0
   20.6147  -18.3960    0.0000 C   0  0
   24.2549  -17.6855    0.0000 C   0  0
   19.4054  -17.7032    0.0000 C   0  0
   25.4702  -18.3843    0.0000 O   0  0
   24.2549  -16.2824    0.0000 O   0  0
   18.1900  -18.4018    0.0000 C   0  0
   16.9747  -17.7090    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C02378
HMDB01901
CPD-884
LMFA01100035
D00160
DB00513
DB04134

> <Synonyms>
6-Aminohexanoate
 6-Aminohexanoic acid
 Epsilcapramine
 6-Aminocaproic acid
E-Aminocaproic acid
6-aminohexanoate
LMFA01100035
Epsilon-Aminocaproic acid (JAN)
 Aminocaproic acid (USP/INN)
 Amicar (TN)
Aminocaproic Acid
6-Amino Hexanoic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
6-Aminohexanoate

> <Canonical_Smiles>
NCCCCCC(=O)O

> <MMDid>
1959

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   18.2954  -13.6339    0.0000 C   0  0
   18.2954  -15.0290    0.0000 C   0  0
   17.0841  -12.9426    0.0000 C   0  0
   19.5066  -12.9236    0.0000 C   0  0
   17.0841  -15.7331    0.0000 C   0  0
   19.5131  -15.7266    0.0000 C   0  0
   15.8918  -13.6339    0.0000 C   0  0
   20.7243  -13.6274    0.0000 C   0  0  2  0  0  0
   15.8918  -15.0290    0.0000 C   0  0
   17.0841  -17.1155    0.0000 O   0  0
   20.7306  -15.0355    0.0000 O   0  0
   19.5131  -17.1091    0.0000 O   0  0
   14.6995  -12.9426    0.0000 O   0  0
   21.4600  -12.3654    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  1
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C02379

> <Synonyms>
6-Hydroxymellein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxymellein

> <Canonical_Smiles>
C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
1960

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   10.1500  -13.2300    0.0000 N   0  0
   10.1500  -14.6300    0.0000 C   0  0
   11.3624  -15.3300    0.0000 N   0  0
   12.5749  -14.6300    0.0000 C   0  0
   12.5749  -13.2300    0.0000 C   0  0
   11.3624  -12.5300    0.0000 C   0  0
   14.9997  -14.6300    0.0000 N   0  0
   14.9997  -13.2300    0.0000 C   0  0
   13.7873  -12.5300    0.0000 N   0  0
   11.3624  -11.1302    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C02380
DB01033

> <Synonyms>
6-Mercaptopurin
 Mercaptopurine
Mercaptopurine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
6-Mercaptopurin

> <Canonical_Smiles>
S=C1N=CNc2nc[nH]c12

> <MMDid>
1961

> <Molecular_Formula>
C5H4N4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.015667

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   18.3265  -15.5063    0.0000 C   0  0
   18.3265  -14.1099    0.0000 C   0  0
   17.1142  -16.2109    0.0000 C   0  0
   19.5453  -16.2045    0.0000 C   0  0
   17.1142  -13.4180    0.0000 C   0  0
   19.5326  -13.3990    0.0000 C   0  0
   15.9209  -15.5063    0.0000 C   0  0
   17.1080  -17.5946    0.0000 O   0  0
   20.6940  -15.5125    0.0000 O   0  0
   19.5388  -17.5881    0.0000 O   0  0
   15.9209  -14.1099    0.0000 C   0  0
   20.7513  -14.1035    0.0000 C   0  0  2  0  0  0
   14.7213  -13.4180    0.0000 O   0  0
   21.4938  -12.8404    0.0000 C   0  0
   14.7213  -12.1106    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  1  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C02381

> <Synonyms>
6-Methoxymellein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methoxymellein

> <Canonical_Smiles>
COc1cc(O)c2C(=O)O[C@H](C)Cc2c1

> <MMDid>
1962

> <Molecular_Formula>
C11H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07356

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   24.3513  -20.5851    0.0000 C   0  0
   23.1745  -21.2674    0.0000 C   0  0
   25.5283  -21.2674    0.0000 C   0  0
   21.9911  -20.5851    0.0000 C   0  0
   26.7115  -20.5851    0.0000 C   0  0
   25.5283  -22.6260    0.0000 N   0  0
   20.3314  -21.2237    0.0000 N   0  0
   26.7115  -19.2266    0.0000 O   0  0
   27.8886  -21.2674    0.0000 O   0  0
   19.1482  -20.5412    0.0000 C   0  0
   19.1482  -19.1764    0.0000 N   0  0
   17.9711  -21.2237    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C02385
ARG

> <Synonyms>
Amino acid(Arg-)
 Arginine
 2-Amino-5-guanidinovaleric acid
L-arginine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Amino acid(Arg-)

> <Canonical_Smiles>
NC(CCCNC(=N)N)C(=O)O

> <MMDid>
1963

> <Molecular_Formula>
C6H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.111676

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   26.9959  -26.4352    0.0000 C   0  0
   25.7798  -25.7144    0.0000 C   0  0
   28.2185  -25.7144    0.0000 C   0  0
   26.9895  -27.8313    0.0000 O   0  5
   25.7798  -24.2986    0.0000 C   0  0
   28.2185  -24.2986    0.0000 C   0  0
   26.9959  -23.6036    0.0000 C   0  0
   26.9895  -22.2714    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  7  2  0
M  CHG  1   4  -1
M  END
> <Source_Id>
C02389

> <Synonyms>
Benzosemiquinone
 p-Benzosemiquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzosemiquinone

> <Canonical_Smiles>
Oc1ccc([O-])cc1

> <MMDid>
1964

> <Molecular_Formula>
C6H5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
109.028406

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.3241   -0.3069    0.0000 N   0  0
   -0.7552    0.0552    0.0000 N   0  3
    0.9724    0.0690    0.0000 C   0  0
   -1.4069   -0.3172    0.0000 C   0  0
   -0.7552    0.8069    0.0000 O   0  5
    1.6207   -0.3069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
M  CHG  2   2   1   5  -1
M  END
> <Source_Id>
C02390
CPD-2421

> <Synonyms>
Methylazoxymethanol
 CH3-N(O)=N-CH2OH
methylazoxymethanol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methylazoxymethanol

> <Canonical_Smiles>
C[N+](=NCO)[O-]

> <MMDid>
1965

> <Molecular_Formula>
C2H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.042928

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.2667  -14.4191    0.0000 C   0  0
   16.0572  -15.1105    0.0000 C   0  0
   18.4893  -15.1105    0.0000 C   0  0
   17.2604  -13.0240    0.0000 C   0  0
   16.0572  -16.5184    0.0000 C   0  0
   18.4893  -16.5184    0.0000 C   0  0
   18.4636  -12.3265    0.0000 C   0  0
   17.2667  -17.2287    0.0000 C   0  0
   19.6732  -13.0177    0.0000 C   0  0
   20.8764  -12.3200    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C02394

> <Synonyms>
Cinnamyl alcohol
 3-Phenyl-2-propen-1-ol
 Styrylcarbinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinnamyl alcohol

> <Canonical_Smiles>
OC\C=C/c1ccccc1

> <MMDid>
1966

> <Molecular_Formula>
C9H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.073165

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   18.4037  -14.0466    0.0000 C   0  0
   17.2022  -14.7433    0.0000 C   0  0
   19.6243  -14.7433    0.0000 C   0  0
   18.4037  -12.6598    0.0000 O   0  0
   17.2022  -16.1492    0.0000 C   0  0
   19.6243  -16.1492    0.0000 C   0  0
   18.4037  -16.8586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C02395

> <Synonyms>
Cyclohex-2-enone
 2-Cyclohexen-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohex-2-enone

> <Canonical_Smiles>
O=C1CCCC=C1

> <MMDid>
1967

> <Molecular_Formula>
C6H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.057515

$$$$

  SciTegic01210910582D

 62 65  0  0  0  0            999 V2000
    1.2931   -1.5138    0.0000 C   0  0  2  0  0  0
    1.9483   -1.9035    0.0000 C   0  0  1  0  0  0
    0.6966   -2.2655    0.0000 O   0  0
    1.2931   -0.7621    0.0000 C   0  0  2  0  0  0
    2.6034   -1.5138    0.0000 C   0  0  2  0  0  0
    1.9483   -2.6586    0.0000 N   0  0
   -0.2552   -3.0069    0.0000 C   0  0  1  0  0  0
    1.9483   -0.3897    0.0000 O   0  0
    0.6414   -0.3897    0.0000 C   0  0
    2.6034   -0.7621    0.0000 C   0  0  1  0  0  0
    3.2655   -1.9035    0.0000 O   0  0
    1.2690   -3.3138    0.0000 C   0  0
    2.7241   -3.4034    0.0000 C   0  0
   -0.2552   -3.7655    0.0000 C   0  0
   -0.9241   -2.6310    0.0000 O   0  0
    3.7517    0.3793    0.0000 O   0  0
   -0.9241   -4.1448    0.0000 C   0  0  1  0  0  0
   -1.5793   -3.0069    0.0000 C   0  0  2  0  0  0
    2.5759    1.8448    0.0000 C   0  0  1  0  0  0
   -1.5793   -3.7655    0.0000 C   0  0  2  0  0  0
   -0.3690   -4.7379    0.0000 C   0  0
   -1.4241   -4.8000    0.0000 O   0  0
   -2.2276   -2.6310    0.0000 C   0  0
    2.5690    2.6241    0.0000 C   0  0  2  0  0  0
    1.9103    1.4552    0.0000 C   0  0  2  0  0  0
   -2.2276   -4.1448    0.0000 O   0  0
    1.9000    3.0035    0.0000 C   0  0
    3.2276    3.0103    0.0000 C   0  0
    1.9138    0.6690    0.0000 C   0  0  1  0  0  0
    1.3035    1.8966    0.0000 C   0  0
    1.9000    3.7655    0.0000 C   0  0  2  0  0  0
    3.8828    2.6310    0.0000 C   0  0
    1.2379    0.2828    0.0000 C   0  0
    2.5690    0.2966    0.0000 O   0  0
    1.2345    4.1379    0.0000 C   0  0
    2.5483    4.1414    0.0000 C   0  0
    4.5379    3.0241    0.0000 O   0  0
    0.5690    0.6966    0.0000 C   0  0
    0.5793    3.7655    0.0000 C   0  0
    1.2345    4.9034    0.0000 O   0  0
   -0.1034    0.3103    0.0000 O   0  0
    0.5586    1.4586    0.0000 O   0  0
    0.5793    3.0035    0.0000 C   0  0
   -0.7586    0.7069    0.0000 C   0  0  1  0  0  0
   -0.0931    2.6241    0.0000 C   0  0
   -0.7690    1.4655    0.0000 C   0  0  2  0  0  0
   -1.4379    0.3207    0.0000 C   0  0
   -0.1034    1.8586    0.0000 C   0  0
   -0.7483    3.0035    0.0000 C   0  0
   -1.4310    1.8483    0.0000 C   0  0
   -1.4414   -0.4379    0.0000 C   0  0
   -2.3276    1.1931    0.0000 O   0  0
   -3.3966    0.3586    0.0000 C   0  0  1  0  0  0
   -3.3966   -0.3966    0.0000 C   0  0  1  0  0  0
   -4.0552    0.7345    0.0000 O   0  0
   -4.0552   -0.7759    0.0000 C   0  0  1  0  0  0
   -2.7379   -0.7759    0.0000 O   0  0
   -4.7103    0.3586    0.0000 C   0  0  1  0  0  0
   -4.7103   -0.3966    0.0000 C   0  0  1  0  0  0
   -4.0552   -1.5345    0.0000 O   0  0
   -5.3621    0.7345    0.0000 C   0  0
   -5.3621   -0.7759    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 19 16  1  6
 17 20  1  0
 17 21  1  6
 17 22  1  1
 18 23  1  6
 19 24  1  0
 19 25  1  0
 20 26  1  1
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  6
 27 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  6
 32 37  2  0
 33 38  1  0
 35 39  1  0
 35 40  2  0
 38 41  1  0
 38 42  2  0
 39 43  2  0
 41 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  2  0
 45 49  1  0
 46 50  1  1
 47 51  1  0
 50 52  1  0
 53 52  1  1
 53 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  1  6
 55 58  1  0
 56 59  1  0
 56 60  1  6
 58 61  1  1
 59 62  1  6
  8 10  1  0
 18 20  1  0
 46 48  1  0
 58 59  1  0
M  END
> <Source_Id>
C02400

> <Synonyms>
Demethylmacrocin
 2'''-O-Demethyllactenocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethylmacrocin

> <Canonical_Smiles>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
(O)[C@H]4O)\C

> <MMDid>
1968

> <Molecular_Formula>
C44H73NO17

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.487854

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.2841  -14.7499    0.0000 O   0  0
   19.6795  -14.7436    0.0000 P   0  0
   17.0626  -15.4380    0.0000 C   0  0
   21.0812  -14.7436    0.0000 O   0  0
   19.6795  -13.3419    0.0000 O   0  0
   19.6795  -16.1389    0.0000 O   0  0
   15.8537  -14.7942    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
M  END
> <Source_Id>
C02405

> <Synonyms>
Formyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formyl phosphate

> <Canonical_Smiles>
OP(=O)(O)OC=O

> <MMDid>
1969

> <Molecular_Formula>
CH3O5P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.971812

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
   10.1608   -3.1010    0.0000 N   0  0
    9.8448   -4.4158    0.0000 C   0  0  1  0  0  0
    8.8357   -3.1010    0.0000 C   0  0
   10.1608   -2.3305    0.0000 C   0  0
    9.6199   -5.1270    0.0000 C   0  0  1  0  0  0
    9.2206   -3.9612    0.0000 O   0  0
    8.8357   -2.3305    0.0000 C   0  0
    8.1693   -3.4859    0.0000 N   0  0
    9.5020   -1.9490    0.0000 N   0  0
    8.8426   -5.1270    0.0000 C   0  0  1  0  0  0
   10.0635   -5.7409    0.0000 O   0  0
    8.6031   -4.4055    0.0000 C   0  0  1  0  0  0
    8.1693   -1.9525    0.0000 C   0  0
    7.5174   -3.1010    0.0000 C   0  0
    8.4576   -5.6720    0.0000 O   0  0
    7.8954   -4.1833    0.0000 C   0  0
    7.5174   -2.3305    0.0000 N   0  0
    8.1693   -1.2036    0.0000 N   0  0
    7.6491   -5.6685    0.0000 P   0  0
    6.8579   -4.6724    0.0000 O   0  0
    7.6319   -4.8393    0.0000 O   0  0
    6.9103   -5.6858    0.0000 O   0  0
    7.6595   -6.5046    0.0000 O   0  0
    5.6473   -4.6862    0.0000 P   0  0
    5.6473   -6.2893    0.0000 O   0  0
    5.6542   -3.9198    0.0000 O   0  0
    4.8836   -4.6724    0.0000 O   0  0
    5.6542   -7.8366    0.0000 P   0  0
    6.6323   -7.8366    0.0000 O   0  0
    5.6404   -8.7320    0.0000 O   0  0
    4.8733   -7.8401    0.0000 O   0  0
    7.0939   -7.4448    0.0000 C   0  0
    7.7533   -7.8228    0.0000 C   0  0
    8.4052   -7.4448    0.0000 C   0  0
    7.7464   -8.4961    0.0000 C   0  0
    7.7361   -7.0350    0.0000 C   0  0
    9.0647   -7.8228    0.0000 C   0  0
    8.4052   -6.6846    0.0000 O   0  0
    9.7199   -7.4414    0.0000 N   0  0
    9.0647   -8.5789    0.0000 O   0  0
   10.3760   -7.8194    0.0000 C   0  0
   11.0355   -7.4414    0.0000 C   0  0
   11.6874   -7.8194    0.0000 C   0  0
   12.3469   -7.4414    0.0000 N   0  0
   11.6874   -8.5754    0.0000 O   0  0
   13.0022   -7.8194    0.0000 C   0  0
   13.6582   -7.4414    0.0000 C   0  0
   14.3135   -7.8194    0.0000 S   0  0
   14.9667   -7.4417    0.0000 C   0  0
   15.6167   -7.8167    0.0000 C   0  0
   16.2708   -7.4417    0.0000 C   0  0
   16.9250   -7.8167    0.0000 C   0  0
   17.5750   -7.4417    0.0000 C   0  0
   18.2292   -7.8167    0.0000 O   0  0
   14.9652   -6.6864    0.0000 O   0  0
   17.5750   -6.6864    0.0000 O   0  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 48 49  1  0
  2  1  1  1
 49 50  1  0
  1  3  1  0
 50 51  2  0
  1  4  1  0
 51 52  1  0
  2  5  1  0
 52 53  1  0
  2  6  1  0
 53 54  1  0
  3  7  2  0
 49 55  2  0
  3  8  1  0
 53 56  2  0
M  END
> <Source_Id>
C02411

> <Synonyms>
Glutaconyl-1-CoA
 4-Carboxybut-2-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glutaconyl-1-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(=O)O

> <MMDid>
1970

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   16.5618  -14.4441    0.0000 C   0  0  2  0  0  0
   15.3453  -13.7426    0.0000 O   0  0
   16.5618  -15.8475    0.0000 C   0  0  1  0  0  0
   17.7783  -13.7426    0.0000 O   0  0
   14.1287  -14.4441    0.0000 C   0  0  1  0  0  0
   15.3453  -16.5427    0.0000 C   0  0  2  0  0  0
   17.7783  -16.5427    0.0000 O   0  0
   17.7783  -12.3457    0.0000 C   0  0
   14.1287  -15.8475    0.0000 C   0  0  2  0  0  0
   12.9314  -13.7426    0.0000 C   0  0
   15.3453  -17.9393    0.0000 O   0  0
   18.9951  -11.6440    0.0000 C   0  0
   16.5683  -11.6377    0.0000 O   0  0
   12.9314  -16.5427    0.0000 O   0  0
   11.8564  -14.6436    0.0000 O   0  0
   20.2051  -12.3457    0.0000 C   0  0
   21.4218  -11.6505    0.0000 C   0  0
   22.6318  -12.3521    0.0000 C   0  0
   23.8420  -11.6505    0.0000 C   0  0
   25.0585  -12.3521    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  9  1  0
M  END
> <Source_Id>
C02413

> <Synonyms>
Heptopyranosides

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heptopyranosides

> <Canonical_Smiles>
CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1971

> <Molecular_Formula>
C13H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.152205

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   23.2664  -26.3840    0.0000 S   0  0
   24.4695  -27.0906    0.0000 C   0  0
   25.6844  -26.3957    0.0000 C   0  0
   26.8935  -27.1023    0.0000 N   0  0
   28.1082  -26.4074    0.0000 C   0  0
   28.1142  -24.9998    0.0000 N   0  0
   29.3232  -27.1083    0.0000 N   0  3
   22.0263  -27.0878    0.0000 O   0  0
   23.2066  -24.9905    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  2  0
M  CHG  1   7   1
M  END
> <Source_Id>
C02419

> <Synonyms>
Hypotaurocyamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hypotaurocyamine

> <Canonical_Smiles>
NC(=[NH2+])NCCS(=O)O

> <MMDid>
1972

> <Molecular_Formula>
C3H10N3O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
152.049922

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   17.7811  -14.7666    0.0000 C   0  0
   18.9969  -14.0720    0.0000 C   0  0
   16.5721  -14.0655    0.0000 C   0  0
   17.7811  -16.1687    0.0000 C   0  0
   20.2124  -13.3772    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  3  0
M  END
> <Source_Id>
C02420
CPD-4864

> <Synonyms>
Isobutyronitrile
2-methylpropionitrile

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Isobutyronitrile

> <Canonical_Smiles>
CC(C)C#N

> <MMDid>
1973

> <Molecular_Formula>
C4H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
69.057849

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.4100  -14.3863    0.0000 C   0  0
   17.2003  -15.0776    0.0000 C   0  0
   19.6262  -15.0776    0.0000 C   0  0
   18.4037  -12.9909    0.0000 C   0  0
   17.2003  -16.4859    0.0000 C   0  0
   19.6262  -16.4859    0.0000 C   0  0
   19.6069  -12.2932    0.0000 N   0  0
   17.1938  -12.2997    0.0000 O   0  0
   18.4100  -17.1963    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
M  END
> <Source_Id>
C02421

> <Synonyms>
Isonicotineamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isonicotineamide

> <Canonical_Smiles>
NC(=O)c1ccncc1

> <MMDid>
1974

> <Molecular_Formula>
C6H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.048013

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   17.8267  -13.0145    0.0000 C   0  0
   16.6166  -12.3128    0.0000 C   0  0  1  0  0  0
   17.8267  -14.4112    0.0000 C   0  0
   16.6166  -10.9160    0.0000 C   0  0
   15.4001  -13.0145    0.0000 N   0  0
   19.0431  -15.1127    0.0000 C   0  0
   17.8267  -10.2146    0.0000 O   0  0
   15.4001  -10.2146    0.0000 O   0  0
   19.0431  -16.5158    0.0000 C   0  0
   20.2533  -17.2175    0.0000 N   0  0
   20.2533  -18.6143    0.0000 C   0  0
   19.0368  -19.3094    0.0000 N   0  0
   21.4568  -19.3223    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C02427
HMDB00679

> <Synonyms>
L-Homocitrulline
Homocitrulline

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Homocitrulline

> <Canonical_Smiles>
N[C@@H](CCCCNC(=O)N)C(=O)O

> <MMDid>
1975

> <Molecular_Formula>
C7H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.111342

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   32.0224  -11.7339    0.0000 C   0  0  1  0  0  0
   32.4462  -13.0696    0.0000 C   0  0  2  0  0  0
   33.1398  -10.9183    0.0000 O   0  0
   30.6931  -11.2972    0.0000 C   0  0  1  0  0  0
   33.8461  -13.0696    0.0000 C   0  0  2  0  0  0
   31.6179  -14.1935    0.0000 O   0  0
   34.2829  -11.7339    0.0000 C   0  0  3  0  0  0
   30.4106   -9.9294    0.0000 O   0  0
   29.6528  -12.2284    0.0000 C   0  0
   34.6682  -14.1998    0.0000 O   0  0
   35.6056  -11.2972    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  6
  4  9  1  0
  5 10  1  6
  7 11  1  4
  5  7  1  0
M  END
> <Source_Id>
C02431

> <Synonyms>
L-Rhamnofuranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Rhamnofuranose

> <Canonical_Smiles>
C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O

> <MMDid>
1976

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
    0.1103   -0.1034    0.0000 C   0  0  2  0  0  0
   -0.6379    0.1586    0.0000 C   0  0
    0.7655    0.3414    0.0000 C   0  0
    0.0828   -0.9345    0.0000 N   0  0
   -1.2931   -0.3034    0.0000 O   0  0
   -0.6379    0.9483    0.0000 O   0  0
    1.6103   -0.1069    0.0000 Se  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C02432
HMDB03288

> <Synonyms>
L-Selenocysteine
Selenocysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Selenocysteine

> <Canonical_Smiles>
N[C@@H](C[SeH])C(=O)O

> <MMDid>
1977

> <Molecular_Formula>
C3H7NO2Se

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.9701556

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.3621  -14.6659    0.0000 N   0  0
   17.9314  -16.0090    0.0000 C   0  0
   17.2245  -13.8561    0.0000 C   0  0
   19.6924  -14.2288    0.0000 C   0  0
   16.5242  -16.0090    0.0000 C   0  0
   18.7540  -17.1335    0.0000 O   0  0
   16.1000  -14.6659    0.0000 C   0  0
   17.2182  -12.5252    0.0000 O   0  0
   20.7334  -15.1607    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5  7  2  0
M  END
> <Source_Id>
C02441
N-ETHYLMALEIMIDE
DB02967

> <Synonyms>
N-Ethylmaleimide
N-ethylmaleimide
N-Ethylmaleimide

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
N-Ethylmaleimide

> <Canonical_Smiles>
CCN1C(=O)C=CC1=O

> <MMDid>
1978

> <Molecular_Formula>
C6H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.047679

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.8341  -14.7754    0.0000 C   0  0
   16.6227  -15.4740    0.0000 C   0  0
   19.0520  -15.4740    0.0000 C   0  0
   17.8278  -13.3845    0.0000 C   0  0
   16.6227  -16.8842    0.0000 C   0  0
   19.0520  -16.8842    0.0000 C   0  0
   19.0327  -12.6794    0.0000 C   0  0
   17.8341  -17.5956    0.0000 C   0  0
   19.0264  -11.2885    0.0000 N   0  0
   17.8278  -18.9866    0.0000 O   0  0
   20.2314  -10.5899    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C02442
HMDB03633

> <Synonyms>
N-Methyltyramine
N-Methyltyramine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Methyltyramine

> <Canonical_Smiles>
CNCCc1ccc(O)cc1

> <MMDid>
1979

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   17.1995  -15.1256    0.0000 C   0  0
   18.4100  -15.8275    0.0000 C   0  0
   15.9826  -15.8275    0.0000 C   0  0
   17.1995  -13.7983    0.0000 O   0  0
   19.6205  -15.1256    0.0000 C   0  0
   14.7720  -15.1256    0.0000 C   0  0
   20.8374  -15.8275    0.0000 C   0  0
   19.6205  -13.7983    0.0000 O   0  0
   13.5615  -15.8275    0.0000 C   0  0
   22.0480  -15.1256    0.0000 C   0  0
   23.2585  -15.8275    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C02445
NONANE-46-DIONE

> <Synonyms>
Nonane-4,6-dione
nonane-4,6-dione

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nonane-4,6-dione

> <Canonical_Smiles>
CCCC(=O)CC(=O)CCC

> <MMDid>
1980

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6897    2.6966    0.0000 N   0  0
    0.3862    1.4276    0.0000 C   0  0  2  0  0  0
   -0.5931    2.6966    0.0000 C   0  0
    0.6897    3.4379    0.0000 C   0  0
   -0.2207    1.8655    0.0000 O   0  0
    0.1621    0.7379    0.0000 C   0  0  1  0  0  0
   -0.5931    3.4379    0.0000 C   0  0
   -1.2345    2.3241    0.0000 N   0  0
    0.0483    3.8103    0.0000 N   0  0
   -0.8172    1.4379    0.0000 C   0  0  1  0  0  0
   -0.5828    0.7379    0.0000 C   0  0  1  0  0  0
    0.5931    0.1483    0.0000 O   0  0
   -1.2345    3.8034    0.0000 C   0  0
   -1.8690    2.6966    0.0000 C   0  0
   -1.5035    1.6517    0.0000 C   0  0
   -0.9586    0.2138    0.0000 O   0  0
   -1.8690    3.4379    0.0000 N   0  0
   -1.2345    4.5345    0.0000 N   0  0
   -2.5035    1.1793    0.0000 O   0  0
   -1.7379    0.2172    0.0000 P   0  0
   -3.6724    1.1655    0.0000 P   0  0
   -1.7414    0.9793    0.0000 O   0  0
   -2.4552    0.2000    0.0000 O   0  0
   -1.7448   -0.5172    0.0000 O   0  0
   -3.6724   -0.3828    0.0000 O   0  0
   -3.6655    1.9069    0.0000 O   0  0
   -4.4069    1.1793    0.0000 O   0  0
   -3.6655   -1.8759    0.0000 P   0  0
   -2.9069   -1.8621    0.0000 O   0  0
   -3.6793   -2.7414    0.0000 O   0  0
   -4.4034   -1.8621    0.0000 O   0  0
   -2.2724   -1.4966    0.0000 C   0  0
   -1.6414   -1.8621    0.0000 C   0  0
   -1.0069   -1.4966    0.0000 C   0  0
   -1.6310   -2.4759    0.0000 C   0  0
   -1.6552   -1.1069    0.0000 C   0  0
   -0.3724   -1.8621    0.0000 C   0  0
   -1.0069   -0.7655    0.0000 O   0  0
    0.2621   -1.4966    0.0000 N   0  0
   -0.3724   -2.5931    0.0000 O   0  0
    0.8966   -1.8621    0.0000 C   0  0
    1.5310   -1.4966    0.0000 C   0  0
    2.1655   -1.8621    0.0000 C   0  0
    2.7966   -1.4966    0.0000 N   0  0
    2.1655   -2.5931    0.0000 O   0  0
    3.4310   -1.8621    0.0000 C   0  0
    4.0655   -1.4966    0.0000 C   0  0
    4.7000   -1.8621    0.0000 S   0  0
    5.3310   -1.5000    0.0000 C   0  0
    5.9655   -1.8655    0.0000 C   0  0
    5.3310   -0.7655    0.0000 O   0  0
    6.6000   -1.5000    0.0000 C   0  0
    7.2345   -1.8655    0.0000 C   0  0
    7.8690   -1.5000    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02451

> <Synonyms>
Pent-2-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pent-2-enoyl-CoA

> <Canonical_Smiles>
CC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
1981

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   10.9417   -9.1375    0.0000 C   0  0
   10.9417   -9.9667    0.0000 C   0  0
   11.6621  -10.3834    0.0000 C   0  0  1  0  0  0
   12.3782   -9.9667    0.0000 C   0  0
   12.3782   -9.1375    0.0000 C   0  0
   11.6621   -8.7250    0.0000 C   0  0
   11.6542   -7.8959    0.0000 C   0  0
   12.3709   -7.4750    0.0000 O   0  0
   11.6542  -11.2125    0.0000 C   0  0
   12.3709  -11.6250    0.0000 C   0  0
   10.9334  -11.6209    0.0000 C   0  0
  6  1  1  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  1
  4  5  1  0
  9 10  1  0
  5  6  2  0
  9 11  2  0
M  END
> <Source_Id>
C02452
LMPR0102090008
M_perillyl_c

> <Synonyms>
Perillyl alcohol
 (-)-Perillyl alcohol
 p-Mentha-1,8-dien-7-ol
 (-)-Perillylalcohol
LMPR0102090008
Perillyl alcohol

> <Source>
KEGG_Compound
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Perillyl alcohol

> <Canonical_Smiles>
CC(=C)[C@H]1CCC(=CC1)CO

> <MMDid>
1982

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    5.4212  -12.3126    0.0000 C   0  0
    4.7224  -12.7155    0.0000 C   0  0
    5.4212  -11.5061    0.0000 C   0  0
    6.8113  -12.3161    0.0000 C   0  0
    4.0311  -12.3195    0.0000 C   0  0
    4.7259  -13.5185    0.0000 C   0  0
    6.1236  -11.1033    0.0000 C   0  0
    4.7190  -11.1102    0.0000 C   0  0
    5.4212  -10.7169    0.0000 C   0  0
    6.8148  -11.5096    0.0000 C   0  0
    3.3392  -12.7190    0.0000 C   0  0
    4.0242  -11.5130    0.0000 C   0  0
    4.0346  -13.9145    0.0000 C   0  0
    3.3392  -13.5151    0.0000 C   0  0
    2.6514  -12.3299    0.0000 C   0  0
    2.6514  -13.9180    0.0000 C   0  0
    1.9698  -12.7190    0.0000 C   0  0
    1.9698  -13.5151    0.0000 C   0  0
    1.2889  -13.9042    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7 10  1  0
  8 12  1  0
 13 14  1  0
 17 18  1  0
M  END
> <Source_Id>
C02453
PHENOLIC-STEROID

> <Synonyms>
Phenolic steroid
a phenolic steroid

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenolic steroid

> <Canonical_Smiles>
CC12CCCC1C3CCc4cc(O)ccc4C3CC2

> <MMDid>
1983

> <Molecular_Formula>
C18H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.182715

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   19.0451  -14.7289    0.0000 C   0  0
   19.0451  -16.1366    0.0000 C   0  0
   17.8229  -14.0313    0.0000 C   0  0
   17.8229  -16.8470    0.0000 C   0  0
   20.2481  -16.8277    0.0000 N   0  0
   16.6198  -14.7289    0.0000 C   0  0
   17.8164  -12.6429    0.0000 N   0  0
   16.6198  -16.1366    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02454

> <Synonyms>
Phenylenediamine
 m-Phenylenediamine
 Diaminobenzene
 m-Diaminobenzene
 Benzenediamine
 1,3-Benzenediamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylenediamine

> <Canonical_Smiles>
Nc1cccc(N)c1

> <MMDid>
1984

> <Molecular_Formula>
C6H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.068748

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.4751  -14.7899    0.0000 C   0  0
   17.2532  -15.5002    0.0000 C   0  0
   18.4751  -13.3825    0.0000 C   0  0
   19.6780  -15.4809    0.0000 C   0  0
   16.0504  -14.7899    0.0000 C   0  0
   17.2532  -12.6850    0.0000 C   0  0
   20.8871  -14.7836    0.0000 C   0  0
   19.6843  -16.8755    0.0000 N   0  0
   16.0504  -13.3825    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C02455

> <Synonyms>
1-Phenylethylamine
 alpha-Phenylethylamine
 alpha-Methylbenzylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phenylethylamine

> <Canonical_Smiles>
CC(N)c1ccccc1

> <MMDid>
1985

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   18.4100  -15.1172    0.0000 C   0  0
   17.1984  -14.4212    0.0000 C   0  0
   19.6216  -14.4212    0.0000 C   0  0
   15.9805  -15.1172    0.0000 O   0  0
   20.8395  -15.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C02457
CPD-347
DB02774

> <Synonyms>
Propane-1,3-diol
 1,3-Propanediol
 Trimethylene glycol
1,3-propanediol
1,3-Propandiol

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Propane-1,3-diol

> <Canonical_Smiles>
OCCCO

> <MMDid>
1986

> <Molecular_Formula>
C3H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.05243

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   18.4159  -15.5980    0.0000 C   0  0  1  0  0  0
   18.3979  -16.9117    0.0000 C   0  0
   19.5610  -13.6031    0.0000 C   0  0  2  0  0  0
   17.2770  -14.9289    0.0000 C   0  0
   19.5610  -14.9289    0.0000 C   0  0
   17.2590  -17.5566    0.0000 C   0  0
   19.5310  -17.5807    0.0000 C   0  0
   18.4159  -12.9523    0.0000 C   0  0  2  0  0  0
   17.2770  -13.6031    0.0000 C   0  0
   19.3321  -12.0182    0.0000 C   0  0
   17.4759  -12.0182    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  8 10  1  6
  8 11  1  1
  3  5  1  1
  8  9  1  0
M  END
> <Source_Id>
C02462
LMPR0102120006

> <Synonyms>
Sabinene hydrate
LMPR0102120006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sabinene hydrate

> <Canonical_Smiles>
CC(C)[C@]12CC[C@@](C)(O)[C@H]1C2

> <MMDid>
1987

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 62 66  0  0  1  0            999 V2000
   -0.8276    1.6759    0.0000 C   0  0
   -1.5621    2.0690    0.0000 C   0  0  2  0  0  0
   -0.0724    1.9586    0.0000 C   0  0
   -0.9621    0.8621    0.0000 N   0  0
   -2.1621    1.4862    0.0000 C   0  0  1  0  0  0
   -1.5517    2.8966    0.0000 C   0  0
    0.6655    1.6483    0.0000 C   0  0
   -1.7828    0.7345    0.0000 C   0  0
   -2.9931    1.4897    0.0000 C   0  0
   -2.4724    2.2517    0.0000 C   0  0
   -2.2655    3.3138    0.0000 C   0  0
    1.3793    2.0724    0.0000 C   0  0  2  0  0  0
    0.8414    0.8379    0.0000 N   0  0
   -2.1793   -0.0276    0.0000 C   0  0
   -3.4000    2.2103    0.0000 C   0  0
   -2.2552    4.1448    0.0000 C   0  0
    2.0000    1.5207    0.0000 C   0  0  1  0  0  0
    1.3759    2.9103    0.0000 C   0  0
    0.5828    2.2793    0.0000 C   0  0
    1.6655    0.7621    0.0000 C   0  0
   -1.7828   -0.7862    0.0000 C   0  0
   -4.2276    2.2172    0.0000 O   0  0
   -2.9828    2.9276    0.0000 O   0  0
   -2.9655    4.5655    0.0000 O   0  0
   -1.5345    4.5517    0.0000 O   0  0
    2.8276    1.5241    0.0000 C   0  0
    2.0931    3.3241    0.0000 C   0  0
    1.9759   -0.0069    0.0000 C   0  0
   -2.1621   -1.5310    0.0000 C   0  0
   -0.9655   -0.9069    0.0000 N   0  0
    3.2345    2.2448    0.0000 C   0  0
    2.0931    4.1517    0.0000 O   0  0
    2.8138    2.9138    0.0000 O   0  0
    1.6448   -0.7724    0.0000 C   0  0
   -1.5655   -2.1034    0.0000 C   0  0
   -2.9759   -1.6655    0.0000 C   0  0
   -0.8310   -1.7276    0.0000 C   0  0
    4.0655    2.2517    0.0000 C   0  0
    2.0035   -1.5276    0.0000 C   0  0
    0.8241   -0.8862    0.0000 N   0  0
   -1.5724   -2.9345    0.0000 C   0  0
   -3.2655   -2.4379    0.0000 C   0  0
   -0.0724   -2.0103    0.0000 C   0  0
    4.4759    2.9724    0.0000 O   0  0
    4.4862    1.5345    0.0000 O   0  0
    1.4000   -2.0897    0.0000 C   0  0
    2.8034   -1.3069    0.0000 C   0  0
    0.6724   -1.7000    0.0000 C   0  0
   -2.3000   -3.3517    0.0000 C   0  0
   -4.0793   -2.5759    0.0000 O   0  0
   -2.7414   -3.0759    0.0000 O   0  0
    1.4793   -2.9138    0.0000 C   0  0
    3.3897   -1.8862    0.0000 C   0  0
   -2.3034   -4.1862    0.0000 C   0  0
    2.2379   -3.2586    0.0000 C   0  0
    4.1897   -1.6690    0.0000 O   0  0
    3.1828   -2.6897    0.0000 O   0  0
   -3.0172   -4.5931    0.0000 O   0  0
   -1.5897   -4.6000    0.0000 O   0  0
    2.3138   -4.0862    0.0000 C   0  0
    1.6345   -4.5621    0.0000 O   0  0
    3.0759   -4.4276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 14 21  1  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 16 25  2  0
 17 26  1  6
 18 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 34 39  2  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 46 52  1  0
 47 53  1  0
 49 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
 54 59  2  0
 55 60  1  0
 60 61  1  0
 60 62  2  0
  5  8  1  0
 17 20  1  0
 35 37  2  0
 43 48  1  0
 46 48  2  0
M  END
> <Source_Id>
C02463

> <Synonyms>
Precorrin 2
 Dihydrosirohydrochlorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 2

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@H](CCC(=O)O)\C\2=C\C3=N\C(=C/c4[nH]c(Cc5[nH]c(\C=C\1/N2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)\[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O

> <MMDid>
1988

> <Molecular_Formula>
C42H48N4O16

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.306536

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   31.2138  -15.4878    0.0000 C   0  0
   32.4306  -16.1864    0.0000 O   0  0
   30.0144  -16.1864    0.0000 C   0  0
   31.2138  -14.0905    0.0000 C   0  0
   33.6415  -16.8908    0.0000 C   0  0
   28.7977  -15.4878    0.0000 C   0  0
   30.0144  -17.5837    0.0000 I   0  0
   30.0144  -13.3861    0.0000 C   0  0
   32.4306  -13.3861    0.0000 I   0  0
   34.8583  -16.1864    0.0000 C   0  0
   33.6415  -18.2881    0.0000 C   0  0
   28.7977  -14.0905    0.0000 C   0  0
   36.0694  -16.8908    0.0000 C   0  0
   34.8583  -18.9868    0.0000 C   0  0
   27.5866  -13.3861    0.0000 C   0  0
   36.0694  -18.2881    0.0000 C   0  0
   37.2803  -16.1864    0.0000 I   0  0
   26.3698  -14.0905    0.0000 C   0  0  1  0  0  0
   37.2803  -18.9868    0.0000 O   0  0
   25.1589  -13.3861    0.0000 C   0  0
   26.3698  -15.4878    0.0000 N   0  0
   23.9421  -14.0905    0.0000 O   0  0
   25.1589  -11.9888    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 20 23  2  0
  8 12  1  0
 14 16  2  0
M  END
> <Source_Id>
C02465
HMDB00265
C02465
M_triodthy_c
M_triodthy_e
DB00279

> <Synonyms>
Triiodothyronine
 3,3'5-Triiodo-L-thyronine
 L-3,5,3'-Triiodothyronine
 3,5,3'-Triiodothyronine
 Liothyronine
 3,5,3'-Triiodo-L-thyronine
 T3
Liothyronine
Triiodothyronine
Triiodothyronine
Triiodothyronine
Liothyronine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Triiodothyronine

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
1989

> <Molecular_Formula>
C15H12I3NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.790038

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.7172    0.4138    0.0000 P   0  0
    0.0034    0.8276    0.0000 O   0  0
   -0.7172   -0.4138    0.0000 O   0  0
   -1.4379    0.0034    0.0000 O   0  0
   -0.7207    1.2448    0.0000 O   0  0
    0.7207    0.4138    0.0000 P   0  0
    0.0034   -0.8310    0.0000 P   0  0
    0.7207   -0.4138    0.0000 O   0  0
    0.7138    1.2448    0.0000 O   0  0
    1.4345   -0.0034    0.0000 O   0  0
    0.7172   -1.2448    0.0000 O   0  0
   -0.7207   -1.2379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
  7  8  1  0
M  END
> <Source_Id>
C02466
CPD-610

> <Synonyms>
Trimetaphosphate
trimetaphosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Trimetaphosphate

> <Canonical_Smiles>
OP1(=O)OP(=O)(O)OP(=O)(O)O1

> <MMDid>
1990

> <Molecular_Formula>
H3O9P3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.898996

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   32.0950  -28.2853    0.0000 C   0  0  2  0  0  0
   33.1676  -26.0517    0.0000 N   0  0
   30.9719  -27.4651    0.0000 O   0  0
   31.6911  -29.5661    0.0000 C   0  0  1  0  0  0
   31.9877  -25.3450    0.0000 C   0  0
   34.3791  -25.3450    0.0000 C   0  0
   29.8740  -28.2538    0.0000 C   0  0  1  0  0  0
   30.3219  -29.5661    0.0000 C   0  0  1  0  0  0
   32.5050  -30.6766    0.0000 O   0  0
   31.9877  -23.9569    0.0000 N   0  0
   30.7951  -26.0202    0.0000 O   0  0
   34.3791  -23.9569    0.0000 C   0  0
   28.5678  -27.8373    0.0000 C   0  0
   29.5144  -30.6830    0.0000 O   0  0
   33.1738  -23.2692    0.0000 C   0  0
   28.2777  -26.4997    0.0000 O   0  0
   33.1738  -22.0340    0.0000 O   0  0
   26.9022  -26.4933    0.0000 P   0  0
   25.5266  -26.4933    0.0000 O   0  0
   26.9022  -25.1242    0.0000 O   0  0
   26.9659  -27.8688    0.0000 O   0  0
   24.1575  -26.4933    0.0000 P   0  0
   22.7757  -26.4871    0.0000 O   0  0
   24.1575  -25.1242    0.0000 O   0  0
   24.1575  -27.8688    0.0000 O   0  0
   21.5894  -27.1748    0.0000 C   0  0  1  0  0  0
   20.3906  -26.4871    0.0000 O   0  0
   21.5894  -28.5441    0.0000 C   0  0  1  0  0  0
   19.1981  -27.1748    0.0000 C   0  0  1  0  0  0
   20.3906  -29.2381    0.0000 C   0  0  2  0  0  0
   22.7757  -29.2381    0.0000 N   0  0
   19.1981  -28.5441    0.0000 C   0  0  1  0  0  0
   18.0244  -26.4871    0.0000 C   0  0
   20.3906  -30.6073    0.0000 O   0  0
   18.0244  -29.2381    0.0000 O   0  0
   16.9771  -27.3768    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  1
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C02467

> <Synonyms>
UDP-galactosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-galactosamine

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
1991

> <Molecular_Formula>
C15H25N3O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.071011

$$$$

  SciTegic01210910582D

 60 64  0  0  0  0            999 V2000
    0.3931   -1.2414    0.0000 C   0  0
    0.9034   -1.5931    0.0000 C   0  0
    0.3828   -0.6103    0.0000 N   0  0
   -0.3000   -1.5655    0.0000 C   0  0
    1.3828   -1.1138    0.0000 C   0  0
    0.9690   -2.3414    0.0000 C   0  0
    1.1103   -0.6000    0.0000 C   0  0
   -0.9310   -1.1966    0.0000 C   0  0
    2.1276   -1.2241    0.0000 C   0  0
    1.6483   -2.6586    0.0000 C   0  0
    1.4690    0.0310    0.0000 C   0  0
   -1.3793   -1.5035    0.0000 C   0  0
   -0.9241   -0.5069    0.0000 N   0  0
    2.5931   -0.6379    0.0000 C   0  0
    1.7138   -3.4034    0.0000 C   0  0
    1.0966    0.6517    0.0000 C   0  0
   -1.8862   -0.9931    0.0000 C   0  0
   -1.4483   -2.2483    0.0000 C   0  0
   -1.5966   -0.5103    0.0000 C   0  0
    3.3345   -0.7517    0.0000 O   0  0
    2.3172    0.0586    0.0000 O   0  0
    1.1000   -3.8310    0.0000 O   0  0
    2.3966   -3.7172    0.0000 O   0  0
    1.3241    1.1931    0.0000 C   0  0
    0.3793    0.6483    0.0000 N   0  0
   -2.6310   -1.0862    0.0000 C   0  0
   -0.8345   -2.6828    0.0000 C   0  0
   -1.9241    0.0690    0.0000 C   0  0
    0.9034    1.6483    0.0000 C   0  0
    2.0621    1.3241    0.0000 C   0  0
    0.3793    1.4069    0.0000 C   0  0
   -2.9241   -1.7759    0.0000 C   0  0
   -0.9069   -3.4276    0.0000 C   0  0
   -1.5931    0.6483    0.0000 C   0  0
    1.0517    2.3828    0.0000 C   0  0
    2.5448    0.7517    0.0000 C   0  0
   -0.2793    1.7828    0.0000 C   0  0
   -3.6655   -1.8655    0.0000 O   0  0
   -2.4690   -2.3724    0.0000 O   0  0
   -1.5897   -3.7414    0.0000 O   0  0
   -0.2931   -3.8621    0.0000 O   0  0
   -1.9138    1.1690    0.0000 C   0  0
   -0.9276    0.6483    0.0000 N   0  0
    1.7621    2.6241    0.0000 C   0  0
    3.2828    0.8828    0.0000 C   0  0
   -0.9276    1.4069    0.0000 C   0  0
   -1.4069    1.6759    0.0000 C   0  0
   -2.6621    1.2552    0.0000 C   0  0
    2.3241    2.1276    0.0000 O   0  0
    1.9069    3.3586    0.0000 O   0  0
    3.7621    0.3069    0.0000 O   0  0
    3.5345    1.5897    0.0000 O   0  0
   -1.5069    2.4207    0.0000 C   0  0
   -2.9586    1.9448    0.0000 C   0  0
   -0.9138    2.8793    0.0000 C   0  0
   -2.5103    2.5448    0.0000 O   0  0
   -3.7034    2.0276    0.0000 O   0  0
   -1.0172    3.6241    0.0000 C   0  0
   -0.4207    4.0793    0.0000 O   0  0
   -1.7103    3.9034    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  0
 28 34  2  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  2  0
 34 42  1  0
 34 43  1  0
 35 44  1  0
 36 45  1  0
 37 46  2  0
 42 47  2  0
 42 48  1  0
 44 49  1  0
 44 50  2  0
 45 51  1  0
 45 52  2  0
 47 53  1  0
 48 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
  5  7  2  0
 17 19  1  0
 29 31  1  0
 43 46  1  0
 46 47  1  0
M  END
> <Source_Id>
C02469
HMDB00916

> <Synonyms>
Uroporphyrin III
Uroporphyrin III

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Uroporphyrin III

> <Canonical_Smiles>
OC(=O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
1992

> <Molecular_Formula>
C40H38N4O16

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.228286

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   17.1735  -15.4962    0.0000 C   0  0
   17.1735  -14.0930    0.0000 C   0  0
   18.4045  -16.1981    0.0000 N   0  0
   15.9615  -16.2044    0.0000 C   0  0
   18.3918  -13.3786    0.0000 C   0  0
   15.9615  -13.3978    0.0000 C   0  0
   19.6293  -15.5027    0.0000 C   0  0
   14.7560  -15.4962    0.0000 C   0  0
   15.9552  -17.5948    0.0000 O   0  0
   19.6165  -14.0867    0.0000 C   0  0
   18.3855  -11.9944    0.0000 O   0  0
   14.7560  -14.0930    0.0000 C   0  0
   20.8285  -16.1916    0.0000 C   0  0
   20.8285  -17.5821    0.0000 O   0  0
   22.0277  -15.4962    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
  7 10  1  0
  8 12  1  0
M  END
> <Source_Id>
C02470
HMDB00881

> <Synonyms>
Xanthurenic acid
 Xanthurenate
Xanthurenic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Xanthurenic acid

> <Canonical_Smiles>
OC(=O)c1cc(O)c2cccc(O)c2n1

> <MMDid>
1993

> <Molecular_Formula>
C10H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.037509

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   22.1142  -16.8911    0.0000 C   0  0  2  0  0  0
   20.9086  -16.1889    0.0000 C   0  0  2  0  0  0
   23.3372  -16.1889    0.0000 C   0  0  2  0  0  0
   22.1142  -18.2956    0.0000 O   0  0
   20.9086  -14.8020    0.0000 C   0  0  1  0  0  0
   19.6915  -16.8911    0.0000 O   0  0
   23.3372  -14.8020    0.0000 C   0  0  1  0  0  0
   24.5485  -16.8911    0.0000 O   0  0
   22.1142  -14.0997    0.0000 O   0  0
   19.6915  -14.0997    0.0000 C   0  0
   24.5485  -14.0997    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  1
  7  9  1  0
M  END
> <Source_Id>
C02476

> <Synonyms>
alpha-L-Rhamnose
 alpha-6-Deoxy-L-mannose
 alpha-L-Mannomethylose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-L-Rhamnose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
1994

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
    9.9205  -13.9253    0.0000 C   0  0
    9.9205  -12.5547    0.0000 C   0  0
   11.1620  -14.6505    0.0000 O   0  0
    8.7468  -14.6505    0.0000 C   0  0
   11.1620  -11.8356    0.0000 C   0  0
    8.7468  -11.8356    0.0000 C   0  0
   12.3418  -13.9253    0.0000 C   0  0  1  0  0  0
    7.5053  -13.9253    0.0000 C   0  0
    8.7468  -16.0454    0.0000 C   0  0
   12.3418  -12.5547    0.0000 C   0  0
    7.5053  -12.5547    0.0000 C   0  0
    8.7468  -10.4407    0.0000 C   0  0
   13.5956  -14.6505    0.0000 C   0  0
   12.3418  -15.3019    0.0000 C   0  0
    6.2700  -14.6505    0.0000 C   0  0
    6.2700  -11.8356    0.0000 O   0  0
   14.7878  -14.0112    0.0000 C   0  0
   16.0107  -14.7241    0.0000 C   0  0
   17.2522  -14.0850    0.0000 C   0  0  1  0  0  0
   18.4629  -14.8101    0.0000 C   0  0
   17.2952  -12.7267    0.0000 C   0  0
   19.6921  -14.0850    0.0000 C   0  0
   20.8781  -14.8101    0.0000 C   0  0
   22.1195  -14.1218    0.0000 C   0  0  1  0  0  0
   23.3178  -14.8777    0.0000 C   0  0
   22.1195  -12.7699    0.0000 C   0  0
   24.5347  -14.1956    0.0000 C   0  0
   25.7208  -14.9454    0.0000 C   0  0
   26.9500  -14.1956    0.0000 C   0  0
   26.9500  -12.8436    0.0000 C   0  0
   28.1484  -14.9454    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  1
  7 14  1  0
  8 15  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  7 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C02477
HMDB01893
LMPR02020000
C02477
DB00163

> <Synonyms>
alpha-Tocopherol
 Vitamin E
Alpha-Tocopherol
LMPR02020000
alpha-Tocopherol
Vitamin E

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
alpha-Tocopherol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <MMDid>
1995

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   18.3650  -15.4657    0.0000 C   0  0  2  0  0  0
   19.5765  -14.7643    0.0000 C   0  0  2  0  0  0
   17.1596  -14.7643    0.0000 C   0  0  2  0  0  0
   18.3650  -16.8496    0.0000 O   0  0
   19.5765  -13.3804    0.0000 C   0  0  1  0  0  0
   20.7754  -15.4657    0.0000 O   0  0
   17.1596  -13.3804    0.0000 C   0  0
   15.9608  -15.4530    0.0000 O   0  0
   18.3650  -12.6917    0.0000 O   0  0
   20.7693  -12.6917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7  9  1  0
M  END
> <Source_Id>
C02479

> <Synonyms>
beta-L-Arabinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-L-Arabinose

> <Canonical_Smiles>
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
1996

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    4.3471   -7.9884    0.0000 C   0  0
    5.0616   -8.3987    0.0000 C   0  0
    3.6292   -8.4022    0.0000 C   0  0
    5.0651   -9.2236    0.0000 O   0  0
    5.7796   -7.9815    0.0000 O   0  0
    3.6292   -9.2270    0.0000 C   0  0
    2.9112   -9.6449    0.0000 C   0  0
    2.1967   -9.2305    0.0000 C   0  0
    2.1932   -8.4022    0.0000 O   0  0
    1.4788   -9.6518    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C02480
HMDB06331

> <Synonyms>
cis,cis-Muconate
 cis,cis-Hexadienedioate
 cis,cis-2,4-Hexadienedioic acid
cis,cis-Muconic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
cis,cis-Muconate

> <Canonical_Smiles>
OC(=O)\C=C/C=C\C(=O)O

> <MMDid>
1997

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    9.9353  -13.2496    0.0000 C   0  0
    9.9353  -11.8940    0.0000 C   0  0
   11.1974  -13.9508    0.0000 O   0  0
    8.7666  -13.9508    0.0000 C   0  0
   11.1974  -11.1463    0.0000 C   0  0
    8.7666  -11.1463    0.0000 C   0  0
   12.3660  -13.2496    0.0000 C   0  0  1  0  0  0
    7.5046  -13.2496    0.0000 C   0  0
    8.7666  -15.3531    0.0000 C   0  0
   12.3660  -11.8940    0.0000 C   0  0
    7.5046  -11.8940    0.0000 C   0  0
   13.6280  -13.9508    0.0000 C   0  0
   12.3660  -14.6051    0.0000 C   0  0
    6.2893  -13.9508    0.0000 C   0  0
    6.2893  -11.1463    0.0000 O   0  0
   14.7965  -13.3431    0.0000 C   0  0
   16.0585  -14.0442    0.0000 C   0  0
   17.2739  -13.3899    0.0000 C   0  0  1  0  0  0
   18.4891  -14.1377    0.0000 C   0  0
   17.2739  -12.0343    0.0000 C   0  0
   19.7044  -13.3899    0.0000 C   0  0
   20.9198  -14.1377    0.0000 C   0  0
   22.1351  -13.4365    0.0000 C   0  0  1  0  0  0
   23.3503  -14.1845    0.0000 C   0  0
   22.1351  -12.0810    0.0000 C   0  0
   24.5657  -13.5301    0.0000 C   0  0
   25.7810  -14.2779    0.0000 C   0  0
   26.9963  -13.5301    0.0000 C   0  0
   26.9963  -12.1745    0.0000 C   0  0
   28.2116  -14.2779    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
  8 14  1  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  7 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C02483

> <Synonyms>
gamma-Tocopherol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Tocopherol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1

> <MMDid>
1998

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.7658  -15.8369    0.0000 C   0  0
   18.9890  -15.1259    0.0000 C   0  0  2  0  0  0
   16.5618  -15.1259    0.0000 C   0  0
   17.7658  -17.2330    0.0000 C   0  0
   18.9890  -13.7170    0.0000 C   0  0
   20.1996  -15.8241    0.0000 O   0  0
   16.5618  -13.7170    0.0000 C   0  0
   16.5555  -17.9246    0.0000 C   0  0
   18.9699  -17.9311    0.0000 C   0  0
   17.7658  -13.0189    0.0000 C   0  0  1  0  0  0
   17.7658  -11.6293    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  1
  7 10  1  0
M  END
> <Source_Id>
C02484

> <Synonyms>
(+)-trans-Pulegol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-trans-Pulegol

> <Canonical_Smiles>
C[C@@H]1CCC(=C(C)C)[C@@H](O)C1

> <MMDid>
1999

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   10.3273   -7.3293    0.0000 C   0  0  2  0  0  0
   11.0404   -6.9163    0.0000 C   0  0
    9.6108   -6.9163    0.0000 C   0  0
   10.3307   -8.1527    0.0000 C   0  0
   11.0404   -6.0893    0.0000 C   0  0
   11.7577   -7.3259    0.0000 O   0  0
    9.6108   -6.0893    0.0000 C   0  0
    9.6142   -8.5665    0.0000 C   0  0
   11.0439   -8.5630    0.0000 C   0  0
   10.3273   -5.6790    0.0000 C   0  0
   10.3307   -4.8522    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C02485
LMPR0102090009

> <Synonyms>
(-)-Isopiperitenone
 (-)-(4R)-Isopiperitenone
LMPR0102090009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Isopiperitenone

> <Canonical_Smiles>
CC(=C)[C@H]1CCC(=CC1=O)C

> <MMDid>
2000

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   17.8099  -14.3008    0.0000 C   0  0  1  0  0  0
   19.0026  -14.9822    0.0000 C   0  0
   16.6300  -14.9822    0.0000 C   0  0
   17.8099  -12.9251    0.0000 N   0  0
   20.2013  -14.3008    0.0000 C   0  0
   15.3807  -14.4142    0.0000 C   0  0
   16.6364  -16.5786    0.0000 C   0  0
   21.3876  -14.9885    0.0000 O   0  0
   20.2013  -12.9315    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C02486
HMDB03640

> <Synonyms>
(3R)-beta-Leucine
 (3R)-3-Amino-4-methylpentanoic acid
 (3R)-3-Amino-4-methylvaleric acid
Beta-Leucine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(3R)-beta-Leucine

> <Canonical_Smiles>
CC(C)[C@@H](N)CC(=O)O

> <MMDid>
2001

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   19.1257  -14.2016    0.0000 C   0  0  2  0  0  0
   20.3455  -13.7711    0.0000 C   0  0
   18.0614  -13.4722    0.0000 C   0  0
   19.1257  -15.9235    0.0000 N   0  0
   21.4098  -14.5245    0.0000 N   0  0
   20.3455  -12.4916    0.0000 O   0  0
   16.8299  -13.9145    0.0000 C   0  0
   17.8223  -16.7067    0.0000 C   0  0
   23.3827  -13.7173    0.0000 C   0  0  1  0  0  0
   15.9988  -12.9161    0.0000 C   0  0
   17.8282  -18.0460    0.0000 C   0  0
   16.6684  -16.0969    0.0000 O   0  0
   24.4231  -14.5245    0.0000 C   0  0
   23.4006  -12.3959    0.0000 C   0  0
   14.8029  -13.3466    0.0000 C   0  0
   24.4290  -15.8398    0.0000 O   0  0
   25.5113  -13.8129    0.0000 O   0  0
   13.4278  -12.2165    0.0000 N   0  0
   12.1423  -12.4438    0.0000 C   0  0
   11.3112  -11.4452    0.0000 C   0  0
   11.7000  -13.6634    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  9  5  1  6
  7 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C02487

> <Synonyms>
(Ac)2-L-Lys-D-Ala
 (Ac)2-L-lysyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Ac)2-L-Lys-D-Ala

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C)C(=O)O

> <MMDid>
2002

> <Molecular_Formula>
C13H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.163772

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.0241  -14.3791    0.0000 C   0  0  1  0  0  0
   17.8143  -15.0769    0.0000 C   0  0
   20.2276  -15.0769    0.0000 C   0  0
   19.0432  -15.8513    0.0000 C   0  0
   19.0241  -12.9900    0.0000 O   0  0
   16.6108  -14.3791    0.0000 C   0  0
   20.2276  -16.4723    0.0000 O   0  0
   21.4310  -14.3791    0.0000 O   0  0
   17.8527  -16.5683    0.0000 C   0  0
   16.6172  -12.9900    0.0000 O   0  0
   15.4074  -15.0832    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
C02488

> <Synonyms>
(R)-2-Ethylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-Ethylmalate

> <Canonical_Smiles>
CC[C@@](O)(CC(=O)O)C(=O)O

> <MMDid>
2003

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.5828    0.4552    0.0000 C   0  0  2  0  0  0
    0.1345    0.8690    0.0000 O   0  0
   -1.2966    0.8690    0.0000 C   0  0
   -0.5828   -0.3690    0.0000 C   0  0  2  0  0  0
    0.8483    0.4552    0.0000 C   0  0  1  0  0  0
   -2.3103    0.4552    0.0000 O   0  0
    0.1345   -0.7828    0.0000 C   0  0  1  0  0  0
   -1.2966   -0.7828    0.0000 O   0  0
    1.5621    0.8655    0.0000 O   0  0
    0.8483   -0.3690    0.0000 C   0  0  1  0  0  0
   -3.0241    0.0448    0.0000 C   0  0  2  0  0  0
    0.1345   -1.6069    0.0000 O   0  0
    2.6207    1.2793    0.0000 C   0  0
    1.5621   -0.7828    0.0000 O   0  0
   -3.7379    0.4552    0.0000 O   0  0
   -3.0241   -0.7828    0.0000 C   0  0  1  0  0  0
    3.3379    0.8655    0.0000 C   0  0  2  0  0  0
   -4.4517    0.0448    0.0000 C   0  0  1  0  0  0
   -3.7379   -1.1931    0.0000 C   0  0  2  0  0  0
   -2.3103   -1.1931    0.0000 O   0  0
    3.3379    0.0414    0.0000 C   0  0  2  0  0  0
    4.0517    1.2793    0.0000 O   0  0
   -4.4517   -0.7828    0.0000 C   0  0  2  0  0  0
   -5.1690    0.4552    0.0000 C   0  0
   -3.7345   -2.0172    0.0000 O   0  0
    4.0517   -0.3724    0.0000 C   0  0  1  0  0  0
    2.6207   -0.3724    0.0000 O   0  0
    4.7655    0.8655    0.0000 C   0  0  2  0  0  0
   -5.1690   -1.1931    0.0000 O   0  0
   -5.8828    0.0448    0.0000 O   0  0
    4.7655    0.0414    0.0000 C   0  0  2  0  0  0
    4.0552   -1.1966    0.0000 O   0  0
    5.4793    1.2793    0.0000 O   0  0
    5.4793   -0.3724    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  1
  5 10  1  0
 11  6  1  1
  7 12  1  1
  9 13  1  0
 10 14  1  6
 11 15  1  0
 11 16  1  0
 17 13  1  1
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  1  0
 21 27  1  6
 22 28  1  0
 23 29  1  6
 24 30  1  0
 26 31  1  0
 26 32  1  1
 28 33  1  1
 31 34  1  6
  7 10  1  0
 19 23  1  0
 28 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   3   4   5   7   8   9  10  12  14
M  SBL   1  2   5  12
M  SDI   1  4   -1.7000    0.2483   -1.7000    1.0897
M  SDI   1  4    2.1724    1.5000    2.1724    0.6690
M  END
> <Source_Id>
C02493

> <Synonyms>
1,6-beta-D-Glucan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-beta-D-Glucan

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2004

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   20.6534  -14.2419    0.0000 N   0  0
   19.3763  -13.8614    0.0000 C   0  0
   19.8738  -16.2804    0.0000 C   0  0  2  0  0  0
   21.4085  -13.1430    0.0000 C   0  0
   19.3457  -12.5291    0.0000 C   0  0
   18.2160  -14.5613    0.0000 N   0  0
   18.7624  -15.5313    0.0000 O   0  0
   19.5054  -17.5696    0.0000 C   0  0  1  0  0  0
   20.6105  -12.0993    0.0000 N   0  0
   18.1730  -11.8721    0.0000 C   0  0
   17.0373  -13.9227    0.0000 C   0  0
   17.7126  -16.3664    0.0000 C   0  0  1  0  0  0
   18.1730  -17.5365    0.0000 C   0  0  1  0  0  0
   20.4237  -18.5740    0.0000 O   0  0
   17.0188  -12.5660    0.0000 N   0  0
   18.2185  -10.5521    0.0000 N   0  0
   16.4294  -16.0040    0.0000 C   0  0
   17.3380  -18.5545    0.0000 O   0  0
   15.8462  -11.9213    0.0000 C   0  0
   15.4715  -16.9372    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 15 19  1  0
 17 20  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C02494
HMDB03331

> <Synonyms>
1-Methyladenosine
1-Methyladenosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Methyladenosine

> <Canonical_Smiles>
CN1C=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1=N

> <MMDid>
2005

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   42.0088  -27.9544    0.0000 C   0  0
   43.2037  -28.6407    0.0000 C   0  0
   40.7832  -28.6465    0.0000 C   0  0
   41.9971  -26.5329    0.0000 C   0  0
   44.4000  -27.9544    0.0000 C   0  0
   43.1803  -30.1031    0.0000 C   0  0
   39.5519  -27.9485    0.0000 C   0  0
   40.7773  -30.0377    0.0000 O   0  0
   40.7716  -25.8291    0.0000 O   0  0
   45.6710  -28.6407    0.0000 C   0  0
   44.4058  -30.7367    0.0000 C   0  0
   39.5519  -26.5386    0.0000 C   0  0
   38.3382  -28.6524    0.0000 C   0  0
   45.6137  -30.0318    0.0000 C   0  0
   38.3382  -25.8467    0.0000 C   0  0
   37.1303  -27.9485    0.0000 C   0  0
   46.8089  -30.7180    0.0000 O   0  0
   37.1303  -26.5386    0.0000 C   0  0
   35.9352  -25.8467    0.0000 O   0  0
   41.9798  -30.8209    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 18 19  1  0
  9 12  1  0
 11 14  1  0
 16 18  1  0
  6 20  1  0
M  END
> <Source_Id>
C02495
2-HYDROXYDAIDZEIN

> <Synonyms>
2'-Hydroxydaidzein
2'-hydroxydaidzein

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxydaidzein

> <Canonical_Smiles>
Oc1ccc(C2=COc3cc(O)ccc3C2=O)c(O)c1

> <MMDid>
2006

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.4208  -13.6877    0.0000 C   0  0
   18.4208  -15.0988    0.0000 C   0  0
   17.1959  -12.9951    0.0000 C   0  0
   19.6266  -12.9888    0.0000 N   0  3
   17.1959  -15.8106    0.0000 C   0  0
   15.9901  -13.6877    0.0000 C   0  0
   17.1894  -11.5970    0.0000 O   0  0
   19.6266  -11.5970    0.0000 O   0  0
   20.8387  -13.6749    0.0000 O   0  5
   15.9901  -15.0988    0.0000 C   0  0
   17.1894  -17.2087    0.0000 N   0  3
   18.4588  -18.0543    0.0000 O   0  0
   15.9836  -18.0543    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  6 10  1  0
M  CHG  4   4   1   9  -1  11   1  13  -1
M  END
> <Source_Id>
C02496
CPD-8179
DB04528

> <Synonyms>
2,4-Dinitrophenol
2,4-dinitrophenol
2,4-Dinitrophenol

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,4-Dinitrophenol

> <Canonical_Smiles>
Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
2007

> <Molecular_Formula>
C6H4N2O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.012023

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   17.8041  -14.4219    0.0000 C   0  0
   19.0159  -15.1181    0.0000 C   0  0
   16.5854  -15.1181    0.0000 C   0  0
   20.2346  -14.4219    0.0000 C   0  0
   15.3735  -14.4219    0.0000 O   0  0
   21.4465  -15.1181    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
C02497
2-BUTYNE-14-DIOL

> <Synonyms>
2-Butyne-1,4-diol
2-butyne-1,4-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Butyne-1,4-diol

> <Canonical_Smiles>
OCC#CCO

> <MMDid>
2008

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   20.2591  -14.7772    0.0000 C   0  0
   19.0499  -14.0760    0.0000 C   0  0
   20.2591  -16.1796    0.0000 C   0  0
   21.4751  -14.0760    0.0000 C   0  0
   17.8404  -14.7772    0.0000 C   0  0
   21.4751  -16.8743    0.0000 C   0  0
   21.4751  -12.6800    0.0000 O   0  0
   16.6246  -14.0760    0.0000 C   0  0
   15.4152  -14.7772    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C02498
2-ETHYLHEXAN-1-OL

> <Synonyms>
2-Ethylhexan-1-ol
 2-Ethyl-1-hexanol
2-ethylhexan-1-ol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Ethylhexan-1-ol

> <Canonical_Smiles>
CCCCC(CC)CO

> <MMDid>
2009

> <Molecular_Formula>
C8H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.135765

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   17.8125  -14.4184    0.0000 C   0  0
   19.0246  -15.1109    0.0000 C   0  0
   16.5877  -15.1303    0.0000 C   0  0
   17.8125  -13.0076    0.0000 C   0  0
   20.2237  -14.4184    0.0000 C   0  0
   19.0246  -16.5088    0.0000 C   0  0
   15.3820  -14.4184    0.0000 C   0  0
   16.5877  -12.3086    0.0000 C   0  0
   21.4357  -15.1046    0.0000 C   0  0
   20.2174  -13.0268    0.0000 O   0  0
   20.2300  -17.2144    0.0000 C   0  0
   15.3820  -13.0076    0.0000 C   0  0
   21.4357  -16.5025    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  2  0
  8 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C02499
CPD-946

> <Synonyms>
2-Hydroxybiphenyl
 2-Biphenylol
 2-Phenylphenol
2-hydroxybiphenyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxybiphenyl

> <Canonical_Smiles>
Oc1ccccc1c2ccccc2

> <MMDid>
2010

> <Molecular_Formula>
C12H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.073165

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.0586    0.2379    0.0000 C   0  0
    0.5897    0.6138    0.0000 C   0  0
   -0.0586   -0.5103    0.0000 C   0  0
    1.2414    0.2379    0.0000 C   0  0
    0.5897    1.3621    0.0000 O   0  0
   -0.7069   -0.8862    0.0000 C   0  0
    1.2379   -0.5103    0.0000 O   0  0
    1.8897    0.6172    0.0000 O   0  0
   -1.3586   -0.5103    0.0000 C   0  0
   -1.3552    0.2379    0.0000 O   0  0
   -2.0069   -0.8897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C02501

> <Synonyms>
2-Hydroxymuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxymuconate

> <Canonical_Smiles>
OC(=O)\C=C/C=C(/O)\C(=O)O

> <MMDid>
2011

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   18.9996  -15.4788    0.0000 C   0  0
   18.9996  -14.0785    0.0000 C   0  0
   17.7783  -16.1948    0.0000 N   0  0
   20.2014  -16.1755    0.0000 O   0  0
   17.7783  -13.3815    0.0000 C   0  0
   16.5764  -15.4788    0.0000 C   0  0
   16.5764  -14.0785    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  END
> <Source_Id>
C02502
2-HYDROXYPYRIDINE

> <Synonyms>
2-Hydroxypyridine
 2-Pyridone
 2-Pyridinol
2-hydroxypyridine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxypyridine

> <Canonical_Smiles>
Oc1ccccn1

> <MMDid>
2012

> <Molecular_Formula>
C5H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.037114

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   17.7976  -14.7764    0.0000 C   0  0  2  0  0  0
   18.9985  -14.0866    0.0000 C   0  0
   16.5969  -14.0866    0.0000 C   0  0
   17.7976  -16.1688    0.0000 C   0  0
   20.2056  -14.7764    0.0000 C   0  0
   15.3898  -14.7764    0.0000 C   0  0
   16.5969  -12.6941    0.0000 C   0  0
   16.6606  -16.8585    0.0000 O   0  0
   19.0048  -16.8585    0.0000 O   0  0
   20.2374  -16.2901    0.0000 O   0  0
   21.4064  -14.0801    0.0000 O   0  0
   18.8626  -15.4537    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  1 12  1  6
M  END
> <Source_Id>
C02504
HMDB00402

> <Synonyms>
(2S)-2-Isopropylmalate
 2-Isopropylmalate
 2-Isopropylmalic acid
 3-Carboxy-3-hydroxy-4-methylpentanoate
 3-Carboxy-3-hydroxy-isocaproate
 3-Carboxy-3-hydroxyisocaproate
 2-Hydroxy-2-isopropylbutanedioate
 3-Hydroxy-4-methyl-3-carboxypentanoate
2-Isopropylmalic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(2S)-2-Isopropylmalate

> <Canonical_Smiles>
CC(C)[C@@](O)(CC(=O)O)C(=O)O

> <MMDid>
2013

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1414    0.2483    0.0000 C   0  0
   -0.1414   -0.5828    0.0000 C   0  0
   -0.8586    0.6621    0.0000 C   0  0
    0.5724    0.6621    0.0000 C   0  0
   -0.8586   -0.9966    0.0000 C   0  0
   -1.5793    0.2483    0.0000 C   0  0
    1.2862    0.2517    0.0000 C   0  0
   -1.5793   -0.5828    0.0000 C   0  0
    2.0035    0.6621    0.0000 N   0  0
    1.2897   -0.5759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  6  8  2  0
M  END
> <Source_Id>
C02505
HMDB10715
PHENYLACETAMIDE

> <Synonyms>
2-Phenylacetamide
2-Phenylacetamide
phenylacetamide

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Phenylacetamide

> <Canonical_Smiles>
NC(=O)Cc1ccccc1

> <MMDid>
2014

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.5586    0.6241    0.0000 N   0  0
    1.1828    0.1897    0.0000 C   0  0
   -0.1966    0.3793    0.0000 C   0  0  1  0  0  0
    0.8414    1.4448    0.0000 C   0  0
    1.9103    0.7241    0.0000 C   0  0
    1.2621   -0.6448    0.0000 N   0  0
   -0.4483   -0.3552    0.0000 C   0  0
   -0.8655    0.8793    0.0000 O   0  0
    1.6897    1.4414    0.0000 N   0  0
    2.6448    0.4000    0.0000 C   0  0
    2.0414   -0.9862    0.0000 C   0  0
   -1.2621   -0.3552    0.0000 C   0  0  1  0  0  0
   -1.5103    0.4138    0.0000 C   0  0  1  0  0  0
    2.7414   -0.4724    0.0000 N   0  0
    3.2931    0.8862    0.0000 O   0  0
    2.1345   -1.8517    0.0000 N   0  0
   -1.8414   -0.9310    0.0000 O   0  0
   -2.2897    0.6690    0.0000 C   0  0
   -2.7345   -0.6793    0.0000 P   0  0
   -2.9035    0.1241    0.0000 O   0  0
   -2.7414   -1.5035    0.0000 O   0  0
   -3.5034   -0.3931    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  6
 13 18  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
 19 20  1  0
M  END
> <Source_Id>
C02507

> <Synonyms>
3',5'-Cyclic dGMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-Cyclic dGMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@H]3C[C@@H]4OP(=O)(O)OC[C@H]4O3)C(=O)N1

> <MMDid>
2015

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
    3.4586    0.8690    0.0000 N   0  0
    2.7310    1.1069    0.0000 C   0  0
    2.9690   -0.4138    0.0000 C   0  0  2  0  0  0
    3.9034    1.4897    0.0000 C   0  0
    2.7310    1.8724    0.0000 C   0  0
    2.0586    0.7207    0.0000 N   0  0
    2.2862    0.0828    0.0000 O   0  0
    2.7069   -1.2138    0.0000 C   0  0  1  0  0  0
    3.4621    2.1000    0.0000 N   0  0
    2.0655    2.2655    0.0000 C   0  0
    1.3862    1.1517    0.0000 C   0  0
    1.6069   -0.4138    0.0000 C   0  0  1  0  0  0
    1.8655   -1.2138    0.0000 C   0  0  1  0  0  0
    3.2034   -1.9000    0.0000 O   0  0
    1.3966    1.8793    0.0000 N   0  0
    2.0724    3.0276    0.0000 N   0  0
    0.8034   -0.1552    0.0000 C   0  0
    1.3759   -1.9000    0.0000 O   0  0
    0.1793   -0.7207    0.0000 O   0  0
   -0.5862   -0.7207    0.0000 P   0  0
   -1.3483   -0.7207    0.0000 O   0  0
   -0.5862    0.0448    0.0000 O   0  0
   -0.5862   -1.4862    0.0000 O   0  0
   -2.2034   -0.7069    0.0000 P   0  0
   -3.0379   -0.7069    0.0000 O   0  0
   -2.1897    0.1000    0.0000 O   0  0
   -2.2138   -1.5069    0.0000 O   0  0
   -3.7897   -0.2724    0.0000 C   0  0
   -4.5414   -0.7069    0.0000 C   0  0
   -5.2931   -0.2724    0.0000 C   0  0
   -4.5414   -1.5724    0.0000 O   0  0
   -6.0483   -0.7069    0.0000 O   0  0
   -5.2931    0.5966    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C02509

> <Synonyms>
3-(ADP)-glycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(ADP)-glycerate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)C(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
2016

> <Molecular_Formula>
C13H19N5O13P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.045464

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   19.0299  -15.0321    0.0000 C   0  0  1  0  0  0
   17.8411  -14.2609    0.0000 C   0  0
   20.3666  -14.5759    0.0000 C   0  0
   19.0170  -16.4772    0.0000 N   0  0
   16.5943  -14.8971    0.0000 C   0  0
   21.5105  -15.3856    0.0000 O   0  0
   20.3666  -13.1813    0.0000 O   0  0
   15.4877  -15.4634    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  3  0
M  END
> <Source_Id>
C02512

> <Synonyms>
3-Cyano-L-alanine
 L-3-Cyanoalanine
 L-beta-Cyanoalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Cyano-L-alanine

> <Canonical_Smiles>
N[C@@H](CC#N)C(=O)O

> <MMDid>
2017

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   17.2675  -16.2102    0.0000 C   0  0
   18.4719  -15.5113    0.0000 C   0  0  1  0  0  0
   15.9993  -15.5238    0.0000 C   0  0
   17.3187  -17.5207    0.0000 C   0  0
   18.4781  -14.1196    0.0000 C   0  0  1  0  0  0
   20.8870  -15.5563    0.0000 C   0  0
   18.5419  -16.8592    0.0000 O   0  0
   14.8774  -16.2164    0.0000 C   0  0  2  0  0  0
   16.0568  -14.1321    0.0000 C   0  0
   16.1454  -18.2820    0.0000 C   0  0
   19.6826  -13.4207    0.0000 C   0  0  2  0  0  0
   17.2612  -13.4270    0.0000 C   0  0
   18.5044  -12.7967    0.0000 C   0  0
   20.8807  -14.1259    0.0000 C   0  0
   14.8774  -17.5894    0.0000 C   0  0  2  0  0  0
   13.6855  -15.5424    0.0000 C   0  0
   14.8800  -14.8623    0.0000 C   0  0
   16.1968  -19.5552    0.0000 O   0  0
   19.6888  -12.0665    0.0000 C   0  0  1  0  0  0
   13.6855  -18.2820    0.0000 C   0  0
   12.5122  -16.2164    0.0000 C   0  0  1  0  0  0
   20.8620  -11.3925    0.0000 C   0  0  1  0  0  0
   18.3755  -11.3100    0.0000 C   0  0
   12.5122  -17.5894    0.0000 C   0  0
   11.3390  -15.5424    0.0000 O   0  0
   22.0353  -12.0728    0.0000 C   0  0
   20.8682  -10.1721    0.0000 O   0  0
   11.3328  -18.2634    0.0000 O   0  0
   23.2147  -11.3988    0.0000 C   0  0
   24.3880  -12.0789    0.0000 C   0  0
   25.5674  -11.4050    0.0000 C   0  0
   24.3816  -13.5093    0.0000 C   0  0
   25.5486  -12.7592    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  1  6
 24 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C02513

> <Synonyms>
3-Dehydroecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydroecdysone

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@]12C

> <MMDid>
2018

> <Molecular_Formula>
C27H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.29814

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.6432  -14.3904    0.0000 C   0  0
   18.4334  -15.0917    0.0000 C   0  0
   20.8594  -15.0917    0.0000 C   0  0
   17.2235  -14.3904    0.0000 C   0  0
   18.4334  -16.4945    0.0000 O   0  0
   22.0692  -14.3904    0.0000 C   0  0
   20.8594  -16.4945    0.0000 O   0  0
   16.0074  -15.0917    0.0000 C   0  0
   23.2791  -15.0917    0.0000 O   0  0
   22.0692  -12.9940    0.0000 O   0  0
   14.7975  -14.3904    0.0000 C   0  0
   14.8041  -12.9940    0.0000 O   0  0
   13.5877  -15.0983    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C02514

> <Synonyms>
3-Fumarylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fumarylpyruvate

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)CC(=O)C(=O)O

> <MMDid>
2019

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   26.1342  -16.7596    0.0000 C   0  0
   26.1342  -18.1570    0.0000 C   0  0
   24.9289  -16.0609    0.0000 C   0  0
   27.3509  -16.0609    0.0000 I   0  0
   24.9289  -18.8616    0.0000 C   0  0
   27.3509  -18.8616    0.0000 O   0  0
   23.7121  -16.7596    0.0000 C   0  0
   23.7121  -18.1570    0.0000 C   0  0
   22.4952  -16.0609    0.0000 C   0  0
   21.2840  -16.7596    0.0000 C   0  0  1  0  0  0
   20.0671  -16.0609    0.0000 C   0  0
   21.2840  -18.1570    0.0000 N   0  0
   18.8561  -16.7596    0.0000 O   0  0
   20.0671  -14.6635    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
  7  8  2  0
M  END
> <Source_Id>
C02515
HMDB00021
C02515
M_3ityr_DASH_L_c

> <Synonyms>
3-Iodo-L-tyrosine
Iodotyrosine
3-Iodo-L-tyrosine
3-Iodo-L-tyrosine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Iodo-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

> <MMDid>
2020

> <Molecular_Formula>
C9H10INO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.970537

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   20.3114  -15.4323    0.0000 C   0  0
   19.2167  -14.8009    0.0000 C   0  0
   20.3057  -16.8293    0.0000 O   0  0
   21.4004  -14.7952    0.0000 O   0  0
   18.1276  -15.4323    0.0000 C   0  0
   17.0386  -14.8009    0.0000 N   0  3
   15.4979  -15.4728    0.0000 O   0  0
   16.9918  -13.0521    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C02516
3-NITROPROPANOATE

> <Synonyms>
3-Nitropropanoate
 3-Nitropropionic acid
3-nitropropanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Nitropropanoate

> <Canonical_Smiles>
OC(=O)CC[N+](=O)[O-]

> <MMDid>
2021

> <Molecular_Formula>
C3H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.021859

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0069    0.0483    0.0000 C   0  0
    0.7207    0.4621    0.0000 C   0  0
    0.0069   -0.7862    0.0000 C   0  0
   -0.7138    0.4621    0.0000 C   0  0
    0.7138   -0.3655    0.0000 C   0  0
    1.4345    0.0517    0.0000 C   0  0
    0.7172    1.2828    0.0000 C   0  0
   -0.7138   -1.2069    0.0000 N   0  0
    0.7207   -1.1966    0.0000 O   0  0
   -1.4276    0.0483    0.0000 N   0  3
   -0.7241    1.2828    0.0000 O   0  0
    2.1345    0.4724    0.0000 C   0  0
    1.4276    1.6965    0.0000 C   0  0
   -1.4276   -0.7862    0.0000 C   0  0
   -0.7241   -2.0310    0.0000 C   0  0
   -2.1517    0.4690    0.0000 O   0  0
    2.1448    1.2897    0.0000 C   0  0
   -2.1448   -1.1966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  2  0
 12 17  1  0
 14 18  2  0
 10 14  1  0
 13 17  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C02517

> <Synonyms>
3-Oxohexobarbital

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxohexobarbital

> <Canonical_Smiles>
CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C2=CCCCC2

> <MMDid>
2022

> <Molecular_Formula>
C12H15N2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
251.103732

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.8358  -13.7095    0.0000 C   0  0
   19.0591  -14.4076    0.0000 C   0  0
   16.6316  -14.4076    0.0000 C   0  0
   17.8358  -12.3131    0.0000 C   0  0
   19.0591  -15.8169    0.0000 C   0  0
   20.2634  -13.7030    0.0000 O   0  0
   16.6316  -15.8169    0.0000 C   0  0
   19.0400  -11.6150    0.0000 O   0  0
   16.6253  -11.6213    0.0000 O   0  0
   17.8358  -16.5277    0.0000 C   0  0
   17.8358  -17.9177    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
 10 11  1  0
  7 10  2  0
M  END
> <Source_Id>
C02518
CPD-8817
D00162
DB00233

> <Synonyms>
4-Aminosalicylate
 4-Aminosalicylic acid
p-aminosalicylate
Aminosalicylic acid (USP)
 Pamisyl (TN)
Aminosalicylic Acid

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
4-Aminosalicylate

> <Canonical_Smiles>
Nc1ccc(C(=O)O)c(O)c1

> <MMDid>
2023

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0655    0.6379    0.0000 C   0  0
   -0.6517    0.2241    0.0000 C   0  0
    0.7759    0.2241    0.0000 C   0  0
    0.0655    1.4621    0.0000 C   0  0
   -0.6517   -0.6000    0.0000 C   0  0
    0.7759   -0.6000    0.0000 C   0  0
    0.7828    1.8759    0.0000 O   0  0
   -0.6483    1.8759    0.0000 O   0  0
    0.0655   -1.0138    0.0000 C   0  0
    0.0655   -1.8379    0.0000 O   0  0
   -0.6483   -2.2517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C02519
HMDB01101
DB02795

> <Synonyms>
4-Methoxybenzoate
 4-Methoxybenzoic acid
 4-Anisic acid
p-Anisic acid
P-Anisic Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
4-Methoxybenzoate

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)O

> <MMDid>
2024

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.0034   -0.6759    0.0000 C   0  0  1  0  0  0
   -0.7207   -0.2621    0.0000 C   0  0  1  0  0  0
    0.7172   -0.2621    0.0000 C   0  0  2  0  0  0
   -0.0034   -1.5000    0.0000 O   0  0
   -0.7207    0.5655    0.0000 C   0  0  2  0  0  0
   -1.4241   -0.6759    0.0000 O   0  0
    0.7172    0.5655    0.0000 C   0  0  3  0  0  0
    1.4310   -0.6759    0.0000 O   0  0
   -0.0034    0.9724    0.0000 O   0  0
   -1.4241    0.9724    0.0000 C   0  0
    1.4310    0.9724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  4
  7  9  1  0
M  END
> <Source_Id>
C02522

> <Synonyms>
6-Deoxy-D-glucose
 D-Quinovose
 D-Chinovose
 D-Glucomethylose
 Isorhamnose
 D-Epifucose
 Isorhodeose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2025

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.2793   -0.0483    0.0000 C   0  0
   -0.3690   -0.4241    0.0000 C   0  0
    0.2793    0.6966    0.0000 C   0  0
    0.9310   -0.4207    0.0000 C   0  0
   -0.3690   -1.1828    0.0000 C   0  0
   -1.0276   -0.0483    0.0000 C   0  0
    0.9241    1.0759    0.0000 C   0  0
   -0.3724    1.0690    0.0000 O   0  0
    1.5655   -0.0690    0.0000 C   0  0
   -1.0276   -1.5655    0.0000 C   0  0
   -1.6759   -0.4241    0.0000 C   0  0
    1.5759    0.7034    0.0000 C   0  0
    0.9690    1.8241    0.0000 O   0  0
   -1.6759   -1.1828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
  9 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C02526
BIPHENYL-23-DIOL
DB02923

> <Synonyms>
Biphenyl-2,3-diol
 2,3-Dihydroxybiphenyl
 3-Phenylcatechol
biphenyl-2, 3-diol
Biphenyl-2,3-Diol

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Biphenyl-2,3-diol

> <Canonical_Smiles>
Oc1cccc(c1O)c2ccccc2

> <MMDid>
2026

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   16.0224  -14.4292    0.0000 P   0  0
   17.4365  -14.4035    0.0000 O   0  0
   14.6211  -14.4292    0.0000 O   0  0
   16.0224  -13.0280    0.0000 O   0  0
   16.0158  -15.8241    0.0000 O   0  0
   18.6450  -15.1108    0.0000 C   0  0
   19.8598  -14.4164    0.0000 C   0  0
   18.6321  -16.5055    0.0000 O   0  0
   21.0617  -15.1236    0.0000 C   0  0
   22.2768  -14.4292    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C02527
BUTYRYL-P

> <Synonyms>
Butanoylphosphate
 Butanoyl phosphate
butyryl phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Butanoylphosphate

> <Canonical_Smiles>
CCCC(=O)OP(=O)(O)O

> <MMDid>
2027

> <Molecular_Formula>
C4H9O5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.018762

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   21.6230  -16.1922    0.0000 C   0  0  1  0  0  0
   20.4289  -16.8853    0.0000 C   0  0  1  0  0  0
   21.6289  -14.8060    0.0000 C   0  0  1  0  0  0
   24.0169  -16.1980    0.0000 C   0  0
   19.2409  -16.2039    0.0000 C   0  0  1  0  0  0
   20.4406  -18.2658    0.0000 C   0  0  1  0  0  0
   22.8286  -14.1187    0.0000 C   0  0  2  0  0  0
   20.4232  -14.1245    0.0000 C   0  0
   21.6230  -13.4548    0.0000 C   0  0
   24.0285  -14.8118    0.0000 C   0  0
   18.0759  -16.9145    0.0000 C   0  0  2  0  0  0
   19.2292  -14.8234    0.0000 C   0  0
   19.2466  -18.9414    0.0000 C   0  0
   21.6346  -18.9588    0.0000 O   0  0
   22.8345  -12.7675    0.0000 C   0  0  1  0  0  0
   18.0526  -18.2598    0.0000 C   0  0  2  0  0  0
   16.8702  -16.2213    0.0000 C   0  0
   18.0468  -15.5457    0.0000 C   0  0
   24.0052  -12.0918    0.0000 C   0  0
   21.6696  -12.0859    0.0000 C   0  0
   16.8702  -18.9471    0.0000 C   0  0
   15.7054  -16.8969    0.0000 C   0  0
   25.1700  -12.7732    0.0000 C   0  0
   15.7054  -18.2598    0.0000 C   0  0  1  0  0  0
   26.3407  -12.1092    0.0000 C   0  0
   14.4939  -18.9530    0.0000 O   0  0
   27.5057  -12.7849    0.0000 O   0  0
   26.3407  -10.7580    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
  7 10  1  1
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C02528
HMDB00518
LMST04010032

> <Synonyms>
Chenodeoxycholate
 Chenodeoxycholic acid
 3alpha,7alpha-Dihydroxy-5beta-cholanic acid
 Chenodiol
Chenodeoxycholic acid
LMST04010032

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Chenodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2028

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   17.7520  -14.7816    0.0000 C   0  0  2  0  0  0
   16.5962  -14.0885    0.0000 C   0  0
   17.7520  -16.1936    0.0000 C   0  0
   19.0286  -14.0822    0.0000 C   0  0
   18.9457  -15.5512    0.0000 O   0  0
   15.3831  -14.7816    0.0000 C   0  0
   17.5717  -12.8837    0.0000 C   0  0
   15.7438  -12.9456    0.0000 C   0  0
   16.5962  -16.9059    0.0000 C   0  0
   18.8886  -16.8931    0.0000 C   0  0
   20.3050  -14.7753    0.0000 C   0  0
   15.3831  -16.1936    0.0000 C   0  0
   21.4415  -14.0756    0.0000 C   0  0
   14.1767  -16.8867    0.0000 O   0  0
   22.6545  -14.7687    0.0000 C   0  0
   21.4415  -12.8866    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
  9 12  1  0
M  END
> <Source_Id>
C02533

> <Synonyms>
Dehydrovomifoliol
 (6R)-6-hydroxy-3-oxo-alpha-ionone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrovomifoliol

> <Canonical_Smiles>
CC(=O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
2029

> <Molecular_Formula>
C13H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.125595

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   18.1578  -15.2154    0.0000 Se  0  0
   20.0111  -14.2858    0.0000 C   0  0
   16.7810  -14.2487    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C02535

> <Synonyms>
Dimethyl selenide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethyl selenide

> <Canonical_Smiles>
C[Se]C

> <MMDid>
2030

> <Molecular_Formula>
C2H6Se

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.9694266

$$$$

  SciTegic01210910582D

 33 32  0  0  0  0            999 V2000
   -0.9241    0.3103    0.0000 C   0  0
   -1.5310   -0.0379    0.0000 C   0  0
   -0.3172   -0.0379    0.0000 C   0  0
   -0.9241    1.0138    0.0000 C   0  0
   -2.2310    0.3103    0.0000 C   0  0
    0.2897    0.3103    0.0000 C   0  0
   -2.8379   -0.0379    0.0000 C   0  0
    0.8931   -0.0379    0.0000 O   0  0
   -3.4448    0.3103    0.0000 C   0  0
    1.5000    0.3103    0.0000 C   0  0
   -4.0517   -0.0379    0.0000 C   0  0
   -3.4448    1.0138    0.0000 C   0  0
    2.1069   -0.0379    0.0000 C   0  0
    1.5000    1.0138    0.0000 O   0  0
   -4.7069    0.3103    0.0000 C   0  0
    2.7138    0.3103    0.0000 C   0  0
   -5.3138   -0.0379    0.0000 C   0  0
    3.3207   -0.0379    0.0000 C   0  0
   -5.9207    0.3103    0.0000 C   0  0
    3.9276    0.3103    0.0000 C   0  0
   -6.5276   -0.0379    0.0000 C   0  0
   -5.9207    1.0138    0.0000 C   0  0
    4.5345   -0.0379    0.0000 C   0  0
    5.1414    0.3103    0.0000 C   0  0
    5.7483   -0.0379    0.0000 C   0  0
    5.7483   -0.7379    0.0000 C   0  0
    5.1414   -1.0897    0.0000 C   0  0
    4.5345   -0.7379    0.0000 C   0  0
    3.9276   -1.0897    0.0000 C   0  0
    3.3207   -0.7379    0.0000 C   0  0
    2.7138   -1.0897    0.0000 C   0  0
    2.1069   -0.7379    0.0000 C   0  0
    1.5000   -1.0897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5   5   7   9  11  12
M  SBL   1  2   4  14
M  SDI   1  4   -4.3793   -0.2000   -4.3793    0.5000
M  SDI   1  4   -1.9207    0.5000   -1.9207   -0.2000
M  END
> <Source_Id>
C02536

> <Synonyms>
Dolichyl palmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolichyl palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCCC(C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
2031

> <Molecular_Formula>
C31H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.44368

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    1.0897    0.0448    0.0000 C   0  0  1  0  0  0
    0.4241   -0.3414    0.0000 C   0  0  1  0  0  0
    1.0897    0.8138    0.0000 C   0  0  2  0  0  0
    2.4172    0.0414    0.0000 C   0  0
   -0.2379    0.0379    0.0000 C   0  0  1  0  0  0
    0.4276   -1.1069    0.0000 C   0  0
    0.4207    1.1931    0.0000 C   0  0
    1.7586    1.2000    0.0000 C   0  0  1  0  0  0
    1.0621    1.6103    0.0000 C   0  0
    2.4207    0.8103    0.0000 C   0  0
   -0.8966   -0.3483    0.0000 C   0  0
   -0.2241    0.8345    0.0000 C   0  0
   -0.2345   -1.4862    0.0000 C   0  0
    1.7517    2.1862    0.0000 O   0  0
   -0.8966   -1.1035    0.0000 C   0  0
   -1.5552    0.0276    0.0000 C   0  0
   -1.5552   -1.4897    0.0000 C   0  0
   -2.2034   -0.3483    0.0000 C   0  0
   -2.2034   -1.1035    0.0000 C   0  0
   -2.8552   -1.4759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  6
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C02537
HMDB00429
LMST02010029

> <Synonyms>
Estradiol-17alpha
 17alpha-Estradiol
17a-Estradiol
LMST02010029

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol-17alpha

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@H]2O

> <MMDid>
2032

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   20.9217  -15.2100    0.0000 C   0  0
   19.7410  -14.5273    0.0000 C   0  0
   22.1084  -14.5850    0.0000 C   0  0
   20.9340  -16.5750    0.0000 C   0  0
   18.5666  -15.2160    0.0000 C   0  0
   19.7656  -13.1068    0.0000 C   0  0
   22.1145  -13.1437    0.0000 C   0  0
   24.4819  -14.5273    0.0000 C   0  0
   19.7533  -17.2452    0.0000 C   0  0
   18.5666  -16.5688    0.0000 C   0  0
   17.3982  -14.5457    0.0000 C   0  0
   20.9154  -12.4673    0.0000 C   0  0
   23.3014  -12.4613    0.0000 C   0  0
   22.1353  -11.7234    0.0000 C   0  0
   24.4881  -13.1560    0.0000 C   0  0
   17.3982  -17.2514    0.0000 C   0  0
   16.2360  -15.2160    0.0000 C   0  0
   23.2951  -11.0285    0.0000 O   0  0
   16.2360  -16.5688    0.0000 C   0  0
   15.0739  -17.2329    0.0000 O   0  0
   13.7333  -17.2268    0.0000 S   0  0
   13.7333  -15.8924    0.0000 O   0  0
   12.3991  -17.2268    0.0000 O   0  0
   13.7272  -18.5672    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  2  0
 13 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  7 12  1  0
  9 10  1  0
 13 15  1  0
 17 19  1  0
M  END
> <Source_Id>
C02538
LMST05020008

> <Synonyms>
Estrone 3-sulfate
LMST05020008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Estrone 3-sulfate

> <Canonical_Smiles>
CC12CCC3C(CCc4cc(OS(=O)(=O)O)ccc34)C1CCC2=O

> <MMDid>
2033

> <Molecular_Formula>
C18H22O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.118796

$$$$

  SciTegic01210910582D

 37 38  0  0  0  0            999 V2000
   -2.7034    1.0000    0.0000 C   0  0
   -2.7069    0.1759    0.0000 C   0  0
   -3.4172    1.4138    0.0000 O   0  0
   -1.9897    1.4138    0.0000 C   0  0
   -1.9931   -0.2379    0.0000 C   0  0
   -4.1310    1.0000    0.0000 C   0  0
   -1.2759    1.0000    0.0000 C   0  0
   -1.2759    0.1759    0.0000 C   0  0
   -1.9931   -1.0621    0.0000 C   0  0
   -4.1310    0.1759    0.0000 C   0  0
   -4.8448    1.4138    0.0000 C   0  0
   -1.2793   -1.4759    0.0000 C   0  0
   -2.7069   -1.4724    0.0000 C   0  0
   -4.8448   -0.2379    0.0000 C   0  0
   -5.5586    1.0000    0.0000 C   0  0
   -0.5655   -1.0621    0.0000 O   0  0
   -1.2793   -2.3000    0.0000 O   0  5
   -5.5586    0.1759    0.0000 C   0  0
    2.7276    1.0517    0.0000 C   0  0
    2.7310    0.2276    0.0000 C   0  0
    3.4414    1.4655    0.0000 O   0  0
    2.0138    1.4655    0.0000 C   0  0
    2.0172   -0.1862    0.0000 C   0  0
    4.1552    1.0517    0.0000 C   0  0
    1.3000    1.0517    0.0000 C   0  0
    1.3000    0.2276    0.0000 C   0  0
    2.0172   -1.0103    0.0000 C   0  0
    4.1552    0.2276    0.0000 C   0  0
    4.8690    1.4655    0.0000 C   0  0
    1.3035   -1.4241    0.0000 C   0  0
    2.7310   -1.4207    0.0000 C   0  0
    4.8690   -0.1862    0.0000 C   0  0
    5.5828    1.0517    0.0000 C   0  0
    0.5897   -1.0103    0.0000 O   0  0
    1.3035   -2.2483    0.0000 O   0  5
    5.5828    0.2276    0.0000 C   0  0
   -0.4207   -3.1276    0.0000 Ca  0  2
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 27 30  1  0
 27 31  1  0
 28 32  2  0
 29 33  1  0
 30 34  2  0
 30 35  1  0
 32 36  1  0
  7  8  1  0
 15 18  2  0
 25 26  1  0
 33 36  2  0
M  CHG  3  17  -1  35  -1  37   2
M  END
> <Source_Id>
C02539

> <Synonyms>
Fenprofen calcium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenprofen calcium

> <Canonical_Smiles>
[Ca+2].CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c3cccc(Oc4ccccc4)c3

> <MMDid>
2034

> <Molecular_Formula>
C30H26CaO6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.1355312

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.0755  -16.2695    0.0000 S   0  0
   17.7179  -16.2628    0.0000 O   0  0
   19.1150  -14.9315    0.0000 O   0  0
   19.1192  -17.6706    0.0000 O   0  0
   20.4390  -16.2497    0.0000 O   0  0
   16.4811  -15.5523    0.0000 C   0  0
   16.4811  -14.1247    0.0000 C   0  0
   16.4811  -12.6971    0.0000 C   0  0
   17.9087  -14.1247    0.0000 O   0  0
   17.7179  -11.9801    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
M  END
> <Source_Id>
C02543

> <Synonyms>
Glycerone sulfate
 Dihydroxyacetone sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycerone sulfate

> <Canonical_Smiles>
OCC(=O)COS(=O)(=O)O

> <MMDid>
2035

> <Molecular_Formula>
C3H6O6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.988511

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   16.7282  -14.0682    0.0000 C   0  0
   16.7282  -15.3980    0.0000 C   0  0
   19.0313  -14.0682    0.0000 C   0  0
   15.5796  -13.4092    0.0000 C   0  0
   17.8827  -16.0691    0.0000 N   0  0
   15.5796  -16.0691    0.0000 C   0  0
   19.0313  -15.3980    0.0000 C   0  0
   14.4371  -14.0682    0.0000 C   0  0
   14.4371  -15.3980    0.0000 C   0  0
   20.1738  -16.0509    0.0000 C   0  0
   21.3103  -15.3921    0.0000 C   0  0
   22.4468  -16.0509    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C02548

> <Synonyms>
2-(2-Aminoethyl)indole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(2-Aminoethyl)indole

> <Canonical_Smiles>
NCCc1cc2ccccc2[nH]1

> <MMDid>
2036

> <Molecular_Formula>
C10H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.100048

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    3.9897  -11.0219    0.0000 C   0  0
    3.9897  -11.8555    0.0000 C   0  0
    4.7073  -10.5940    0.0000 C   0  0
    3.2643  -10.6085    0.0000 C   0  0
    3.2643  -12.2758    0.0000 C   0  0
    4.7184  -12.2723    0.0000 O   0  0
    5.4361  -11.0108    0.0000 C   0  0
    4.7039   -9.7707    0.0000 O   0  0
    2.5495  -11.0219    0.0000 C   0  0
    3.2609   -9.7852    0.0000 O   0  0
    2.5495  -11.8555    0.0000 C   0  0
    3.2609  -13.0990    0.0000 C   0  0
    5.4471  -11.8589    0.0000 C   0  0
    6.1510  -10.5974    0.0000 C   0  0
    1.8352  -12.2654    0.0000 O   0  0
    2.5460  -13.5124    0.0000 C   0  0
    6.8728  -11.0073    0.0000 C   0  0
    6.1510   -9.7776    0.0000 C   0  0
    2.5426  -14.3357    0.0000 C   0  0
    7.5836  -10.5940    0.0000 C   0  0
    6.8583   -9.3573    0.0000 C   0  0
    1.8241  -14.7456    0.0000 C   0  0
    2.8124  -15.0154    0.0000 C   0  0
    3.2574  -14.7490    0.0000 O   0  0
    7.5767   -9.7672    0.0000 C   0  0
    8.2883   -9.3504    0.0000 O   0  0
    5.4371   -9.3758    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 25 26  1  0
  7 13  1  0
  9 11  2  0
 21 25  2  0
 18 27  1  0
M  END
> <Source_Id>
C02549

> <Synonyms>
Kievitone hydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kievitone hydrate

> <Canonical_Smiles>
CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c3ccc(O)cc3O

> <MMDid>
2037

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
   20.6675  -15.6710    0.0000 N   0  0
   21.8595  -16.3586    0.0000 C   0  0
   20.6990  -14.3284    0.0000 C   0  0
   19.4881  -16.3712    0.0000 C   0  0
   21.8407  -17.7209    0.0000 C   0  0
   23.0515  -15.6584    0.0000 N   0  0
   23.0453  -14.2773    0.0000 C   0  0
   19.7404  -13.2680    0.0000 O   0  0
   19.4881  -17.7335    0.0000 C   0  0
   20.6801  -18.4146    0.0000 N   0  0
   23.0326  -18.4020    0.0000 C   0  0
   23.9851  -13.3250    0.0000 C   0  0
   18.3655  -13.2680    0.0000 S   0  0
   18.3024  -18.4211    0.0000 C   0  0
   24.2184  -17.7147    0.0000 C   0  0
   25.3852  -13.3250    0.0000 C   0  0
   18.3655  -11.8995    0.0000 O   0  0
   16.9968  -13.2680    0.0000 O   0  0
   18.3655  -14.6431    0.0000 O   0  0
   18.3024  -19.8086    0.0000 C   0  0
   17.1039  -17.7335    0.0000 C   0  0
   25.4104  -18.3958    0.0000 C   0  0
   24.2184  -16.3522    0.0000 C   0  0
   26.0601  -14.5169    0.0000 C   0  0
   26.0854  -12.1518    0.0000 C   0  0
   17.1039  -20.5087    0.0000 C   0  0
   15.9120  -18.4211    0.0000 C   0  0
   26.5323  -17.7209    0.0000 C   0  0
   25.3978  -15.6584    0.0000 C   0  0
   27.4349  -14.5422    0.0000 C   0  0
   27.4539  -12.1580    0.0000 C   0  0
   15.9120  -19.8086    0.0000 C   0  0
   26.5898  -16.3398    0.0000 C   0  0
   28.1287  -13.3502    0.0000 C   0  0
   14.7200  -20.4897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 13 19  2  0
 14 20  2  0
 14 21  1  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 16 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  2  0
 23 29  1  0
 24 30  2  0
 25 31  1  0
 26 32  2  0
 28 33  1  0
 30 34  1  0
 32 35  1  0
  6  7  1  0
  9 10  1  0
 27 32  1  0
 29 33  2  0
 31 34  2  0
M  END
> <Source_Id>
C02555

> <Synonyms>
Luciferyl sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luciferyl sulfate

> <Canonical_Smiles>
Oc1ccc(cc1)c2cn3c(OS(=O)(=O)O)c(Cc4ccccc4)nc3c(Cc5ccccc5)n2

> <MMDid>
2038

> <Molecular_Formula>
C26H21N3O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.120193

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.6172    2.8000    0.0000 N   0  0
    0.3069    1.4966    0.0000 C   0  0  1  0  0  0
   -0.6931    2.8000    0.0000 C   0  0
    0.6172    3.5586    0.0000 C   0  0
    0.0793    0.7931    0.0000 C   0  0  1  0  0  0
   -0.3138    1.9448    0.0000 O   0  0
   -0.6931    3.5586    0.0000 C   0  0
   -1.3517    2.4172    0.0000 N   0  0
   -0.0379    3.9414    0.0000 N   0  0
   -0.6862    0.7931    0.0000 C   0  0  1  0  0  0
    0.5207    0.1862    0.0000 O   0  0
   -0.9241    1.5069    0.0000 C   0  0  1  0  0  0
   -1.3517    3.9345    0.0000 C   0  0
   -2.0035    2.8000    0.0000 C   0  0
   -1.0724    0.2552    0.0000 O   0  0
   -1.6276    1.7276    0.0000 C   0  0
   -2.0035    3.5586    0.0000 N   0  0
   -1.3552    4.6828    0.0000 N   0  0
   -1.8690    0.2586    0.0000 P   0  0
   -2.6517    1.2448    0.0000 O   0  0
   -1.8103    0.9724    0.0000 O   0  0
   -2.6034    0.2414    0.0000 O   0  0
   -1.8759   -0.4931    0.0000 O   0  0
   -3.8483    1.2310    0.0000 P   0  0
   -3.8517   -0.3586    0.0000 O   0  0
   -3.8448    1.9897    0.0000 O   0  0
   -4.6034    1.2448    0.0000 O   0  0
   -3.8448   -1.8862    0.0000 P   0  0
   -3.0655   -1.8724    0.0000 O   0  0
   -3.8586   -2.7724    0.0000 O   0  0
   -4.6000   -1.8724    0.0000 O   0  0
   -2.4172   -1.4966    0.0000 C   0  0
   -1.7690   -1.8724    0.0000 C   0  0
   -1.1207   -1.4966    0.0000 C   0  0
   -1.7759   -2.5379    0.0000 C   0  0
   -1.7828   -1.0966    0.0000 C   0  0
   -0.4690   -1.8724    0.0000 C   0  0
   -1.1207   -0.7483    0.0000 O   0  0
    0.1793   -1.4966    0.0000 N   0  0
   -0.4690   -2.6207    0.0000 O   0  0
    0.8310   -1.8724    0.0000 C   0  0
    1.4793   -1.4966    0.0000 C   0  0
    2.1276   -1.8724    0.0000 C   0  0
    2.7793   -1.4966    0.0000 N   0  0
    2.1276   -2.6207    0.0000 O   0  0
    3.4276   -1.8724    0.0000 C   0  0
    4.0759   -1.4966    0.0000 C   0  0
    4.7276   -1.8724    0.0000 S   0  0
    5.3759   -1.4966    0.0000 C   0  0
    6.0241   -1.8724    0.0000 C   0  0
    5.3759   -0.7448    0.0000 O   0  0
    6.6759   -1.4966    0.0000 C   0  0
    6.0241   -2.6207    0.0000 C   0  0
    7.3241   -1.8724    0.0000 O   0  0
    6.6724   -0.7448    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C02557

> <Synonyms>
Methylmalonyl-CoA
 Methylmalonyl coenzyme A
 2-Methylmalonyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylmalonyl-CoA

> <Canonical_Smiles>
CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2039

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.8578  -15.1071    0.0000 C   0  0
   16.6488  -15.8081    0.0000 C   0  0
   19.0859  -15.8081    0.0000 C   0  0
   17.8512  -13.7054    0.0000 N   0  0
   16.6488  -17.2227    0.0000 C   0  0
   19.0859  -17.2227    0.0000 C   0  0
   19.0538  -13.0173    0.0000 C   0  0
   17.8578  -17.9364    0.0000 C   0  0
   20.2626  -13.7182    0.0000 C   0  0
   19.0538  -11.6670    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  6  8  1  0
M  END
> <Source_Id>
C02558
C07565
HMDB01250
N-ACETYLARYLAMINE

> <Synonyms>
N-Acetylarylamine
N-Phenylacetamide
 Acetanilide
N-Acetylarylamine
N-acetylarylamine

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetylarylamine

> <Canonical_Smiles>
CC(=O)Nc1ccccc1

> <MMDid>
2040

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0276    0.0000 N   0  0
    0.0000    0.8517    0.0000 C   0  0
   -0.6724   -0.4586    0.0000 C   0  0
    0.6690   -0.4586    0.0000 C   0  0
    0.7172    1.2655    0.0000 C   0  0
   -0.7138    1.2655    0.0000 O   0  0
   -0.4172   -1.2483    0.0000 C   0  0
    0.4138   -1.2483    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C02560

> <Synonyms>
N-Acetylimidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylimidazole

> <Canonical_Smiles>
CC(=O)n1ccnc1

> <MMDid>
2041

> <Molecular_Formula>
C5H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.048013

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   20.6948  -14.7184    0.0000 C   0  0
   21.8994  -14.0227    0.0000 C   0  0
   20.6948  -16.1227    0.0000 C   0  0
   19.4773  -14.0164    0.0000 C   0  0
   23.1168  -14.7184    0.0000 C   0  0
   21.9059  -16.8315    0.0000 C   0  0
   18.2661  -14.7184    0.0000 C   0  0
   23.1168  -16.1164    0.0000 C   0  0
   24.3280  -14.0098    0.0000 O   0  0
   17.0550  -14.0164    0.0000 C   0  0
   24.3345  -16.8186    0.0000 O   0  0
   25.7118  -14.5750    0.0000 C   0  0
   15.2448  -14.6919    0.0000 N   0  0
   17.0550  -12.6884    0.0000 O   0  0
   14.0531  -13.8415    0.0000 C   0  0
   12.9258  -14.6339    0.0000 C   0  0
   12.9193  -16.0382    0.0000 O   0  0
   11.8178  -13.8415    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  6  8  1  0
M  END
> <Source_Id>
C02564

> <Synonyms>
N-Feruloylglycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Feruloylglycine

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)NCC(=O)O)ccc1O

> <MMDid>
2042

> <Molecular_Formula>
C12H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.079374

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.5586    0.2517    0.0000 C   0  0
    0.3000   -0.5310    0.0000 N   0  0
   -0.1138    0.7414    0.0000 N   0  0
    1.3414    0.5069    0.0000 O   0  0
   -0.5241   -0.5310    0.0000 C   0  0
    0.7862   -1.2000    0.0000 C   0  0
   -0.7828    0.2517    0.0000 C   0  0
   -1.5655    0.5069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  7  8  2  0
  5  7  1  0
M  END
> <Source_Id>
C02565
HMDB03646
N-METHYLHYDANTOIN

> <Synonyms>
N-Methylhydantoin
 N-Methylimidazolidine-2,4-dione
N-Methylhydantoin
N-methylhydantoin

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Methylhydantoin

> <Canonical_Smiles>
CN1CC(=O)NC1=O

> <MMDid>
2043

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   17.8105  -14.9847    0.0000 C   0  0
   19.0429  -15.6393    0.0000 C   0  0
   15.9569  -15.6883    0.0000 N   0  0
   20.1869  -14.9602    0.0000 C   0  0
   14.9407  -15.0336    0.0000 C   0  0
   21.2793  -15.6848    0.0000 C   0  0
   13.7968  -15.7128    0.0000 C   0  0
   22.8277  -14.9698    0.0000 N   0  0
   12.6344  -15.0581    0.0000 C   0  0
   23.9201  -15.6883    0.0000 C   0  0
   11.4904  -15.7372    0.0000 N   0  0
   25.0640  -15.0091    0.0000 C   0  0
   10.3280  -15.0826    0.0000 C   0  0
   26.2204  -15.6638    0.0000 C   0  0
    9.1841  -15.7617    0.0000 C   0  0
   10.3525  -13.7612    0.0000 O   0  0
   27.3704  -14.9847    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
M  END
> <Source_Id>
C02567
HMDB01186
N1-ACETYLSPERMINE

> <Synonyms>
N1-Acetylspermine
N1-Acetylspermine
N1-acetylspermine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N1-Acetylspermine

> <Canonical_Smiles>
CC(=O)NCCCNCCCCNCCCN

> <MMDid>
2044

> <Molecular_Formula>
C12H28N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.226311

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   19.8663  -16.2044    0.0000 O   0  0
   21.2630  -16.1981    0.0000 P   0  0
   18.6497  -15.5093    0.0000 C   0  0
   22.6661  -16.1981    0.0000 O   0  0
   21.2630  -14.8014    0.0000 O   0  0
   21.2694  -17.6012    0.0000 O   0  0
   18.6497  -14.1063    0.0000 C   0  0
   24.0626  -16.1981    0.0000 P   0  0
   17.4398  -13.4046    0.0000 C   0  0
   25.4659  -16.1981    0.0000 O   0  0
   24.0626  -14.8014    0.0000 O   0  0
   24.0626  -17.6012    0.0000 O   0  0
   16.2297  -14.1063    0.0000 C   0  0
   17.4398  -12.0081    0.0000 C   0  0
   15.0133  -13.4046    0.0000 C   0  0
   13.8032  -14.1063    0.0000 C   0  0
   12.5932  -13.4046    0.0000 C   0  0
   11.3767  -14.1063    0.0000 C   0  0
   12.5932  -12.0081    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C02569
C04093
LMPR0102010002

> <Synonyms>
Neryl diphosphate
 Neryl pyrophosphate
poly-cis-Polyprenyl diphosphate
LMPR0102010002

> <Source>
KEGG_Compound
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neryl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C/COP(=O)(O)OP(=O)(O)O)\C)C

> <MMDid>
2045

> <Molecular_Formula>
C10H20O7P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.068429

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   19.5379  -16.5764    0.0000 C   0  0
   18.3261  -15.8739    0.0000 C   0  0  1  0  0  0
   20.7497  -15.8739    0.0000 N   0  3
   17.1142  -16.5764    0.0000 C   0  0
   18.3261  -14.4748    0.0000 O   0  0
   22.0315  -16.9964    0.0000 C   0  0
   22.4988  -15.8681    0.0000 C   0  0
   20.6867  -17.8503    0.0000 C   0  0
   15.8967  -15.8739    0.0000 C   0  0
   19.5379  -13.7723    0.0000 C   0  0
   14.6848  -16.5764    0.0000 O   0  0
   15.8967  -14.4748    0.0000 O   0  0
   20.7497  -14.4748    0.0000 C   0  0
   19.5379  -12.3732    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  CHG  1   3   1
M  END
> <Source_Id>
C02571

> <Synonyms>
O-Acetylcarnitine
 O-Acetyl-L-carnitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Acetylcarnitine

> <Canonical_Smiles>
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C

> <MMDid>
2046

> <Molecular_Formula>
C9H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
204.124133

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   14.1672  -15.8637    0.0000 C   0  0  1  0  0  0
   12.9404  -15.1508    0.0000 C   0  0
   15.3745  -15.1508    0.0000 C   0  0  1  0  0  0
   15.3874  -16.5639    0.0000 O   0  0
   12.9404  -13.7378    0.0000 C   0  0
   11.7263  -15.8445    0.0000 O   0  0
   15.3745  -13.7378    0.0000 C   0  0
   16.5886  -15.8445    0.0000 O   0  0
   16.6015  -17.2575    0.0000 C   0  0
   14.1672  -13.0376    0.0000 C   0  0  1  0  0  0
   17.8089  -16.5639    0.0000 C   0  0
   16.6015  -18.6577    0.0000 O   0  0
   12.9724  -12.3311    0.0000 C   0  0
   15.3811  -12.3375    0.0000 O   0  0
   19.0164  -17.2575    0.0000 C   0  0
   11.7520  -13.0185    0.0000 O   0  0
   12.9153  -10.9373    0.0000 O   0  0
   20.2305  -16.5639    0.0000 C   0  0
   21.4316  -17.2575    0.0000 C   0  0
   20.2305  -15.1637    0.0000 C   0  0
   22.6455  -16.5639    0.0000 C   0  0
   21.4379  -14.4572    0.0000 C   0  0
   22.6455  -15.1637    0.0000 C   0  0
   23.8531  -17.2641    0.0000 O   0  0
   23.8594  -14.4700    0.0000 O   0  0
   25.0670  -16.5702    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  1  1
 11 15  2  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  7 10  1  0
 22 23  1  0
M  END
> <Source_Id>
C02572

> <Synonyms>
O-Feruloylquinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Feruloylquinate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O[C@@H]2[C@H](O)C[C@](O)(CC2O)C(=O)O)ccc1O

> <MMDid>
2047

> <Molecular_Formula>
C17H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.110735

$$$$

  SciTegic01210910582D

 52 53  0  0  1  0            999 V2000
    0.4724   -1.8172    0.0000 C   0  0  1  0  0  0
    0.4724   -1.0276    0.0000 C   0  0  2  0  0  0
   -0.2103   -2.2138    0.0000 C   0  0
    1.1586   -2.2069    0.0000 N   0  0
    1.1586   -0.6345    0.0000 N   0  0
   -0.2103   -0.6379    0.0000 C   0  0
   -0.2103   -3.0000    0.0000 C   0  0  1  0  0  0
    1.1586   -2.9966    0.0000 C   0  0
    1.8379   -1.0241    0.0000 C   0  0
   -0.8931   -1.0310    0.0000 N   0  0
   -0.2483   -0.0690    0.0000 O   0  0
    0.4724   -3.3931    0.0000 N   0  0
   -0.8931   -3.3966    0.0000 O   0  0
    1.8414   -3.3931    0.0000 N   0  0
    2.5241   -0.6310    0.0000 C   0  0
    1.8345   -1.8138    0.0000 O   0  0
   -1.5724   -0.6379    0.0000 C   0  0
    2.5241    0.1552    0.0000 N   0  0
    3.2034   -1.0207    0.0000 C   0  0
   -1.5724    0.1448    0.0000 C   0  0  1  0  0  0
    1.8379    0.5483    0.0000 C   0  0
    3.8897   -0.6276    0.0000 N   0  0
   -0.8828    0.5379    0.0000 C   0  0
   -2.2483    0.5310    0.0000 N   0  0
    1.8379    1.3276    0.0000 C   0  0  1  0  0  0
    1.1517    0.1552    0.0000 O   0  0
    4.5690   -1.0172    0.0000 C   0  0
   -0.8862    1.3241    0.0000 N   0  0
   -0.3586    0.3621    0.0000 O   0  0
   -2.9310    0.1379    0.0000 C   0  0
    1.1586    1.7241    0.0000 N   0  0
    2.5241    1.7276    0.0000 C   0  0
    5.2552   -0.6241    0.0000 N   0  0
    4.5655   -1.8069    0.0000 O   0  0
   -0.2103    1.7207    0.0000 C   0  0  2  0  0  0
   -3.6138    0.5310    0.0000 C   0  0
   -2.9276   -0.6517    0.0000 O   0  0
    0.4724    1.3276    0.0000 C   0  0
    3.2034    1.3345    0.0000 O   0  0
   -0.2138    2.5138    0.0000 C   0  0
   -4.2966    0.1345    0.0000 C   0  0  2  0  0  0
    0.4690    0.5379    0.0000 O   0  0
    0.4690    2.9138    0.0000 O   0  0
   -4.9793    0.5276    0.0000 C   0  0
   -4.3000   -0.6552    0.0000 N   0  0
    0.4655    3.6897    0.0000 P   0  0
   -5.6621    0.1310    0.0000 C   0  0
   -0.2069    4.0724    0.0000 O   0  0
    1.2172    3.4931    0.0000 O   0  0
    1.1379    4.0793    0.0000 O   0  0
   -6.3345    0.5207    0.0000 C   0  0
   -7.0207    0.1276    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  1
  8 14  2  0
  9 15  1  0
  9 16  2  0
 10 17  1  0
 15 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  6
 21 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  1  1
 27 33  1  0
 27 34  2  0
 28 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 32 39  1  0
 35 40  1  1
 36 41  1  0
 38 42  2  0
 40 43  1  0
 41 44  1  0
 41 45  1  1
 43 46  1  0
 44 47  1  0
 46 48  1  0
 46 49  1  0
 46 50  2  0
 47 51  1  0
 51 52  1  0
  8 12  1  0
 35 38  1  0
M  END
> <Source_Id>
C02574

> <Synonyms>
O-Phosphoviomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Phosphoviomycin

> <Canonical_Smiles>
NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)\C(=C\NC(=O)N)\NC(=O)[C@H](CO)NC(=O)[C@H](COP(=O)(O)O)NC1=O)[C@H]2C[C@H](O)NC(=N)N2

> <MMDid>
2048

> <Molecular_Formula>
C25H44N13O13P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
13

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.291919

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.6552    0.3793    0.0000 C   0  0
    0.6552   -0.3793    0.0000 C   0  0
   -0.0034    0.7552    0.0000 C   0  0
    1.3035    0.7552    0.0000 O   0  0
   -0.0034   -0.7621    0.0000 C   0  0
    1.3069   -0.7517    0.0000 Cl  0  0
   -0.6517    0.3793    0.0000 C   0  0
   -0.0034    1.5035    0.0000 Cl  0  0
   -0.6517   -0.3793    0.0000 C   0  0
   -0.0034   -1.5103    0.0000 Cl  0  0
   -1.3000    0.7552    0.0000 Cl  0  0
   -1.3035   -0.7517    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C02575
PENTACHLOROPHENOL

> <Synonyms>
Pentachlorophenol
 PCP
pentachlorophenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pentachlorophenol

> <Canonical_Smiles>
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <MMDid>
2049

> <Molecular_Formula>
C6HCl5O

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.84700355

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.0586   -0.5897    0.0000 C   0  0
   -0.7103   -0.2069    0.0000 C   0  0
    0.6000   -0.2069    0.0000 C   0  0
   -0.0621   -1.3379    0.0000 C   0  0
   -0.7103    0.5517    0.0000 C   0  0
    0.6000    0.5517    0.0000 C   0  0
   -0.7103   -1.7103    0.0000 C   0  0
    0.5862   -1.7172    0.0000 C   0  0
   -0.0586    0.9276    0.0000 C   0  0
   -0.0621    1.6793    0.0000 C   0  0
    0.5862    2.0552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
  6  9  2  0
M  END
> <Source_Id>
C02576
HMDB03647
LMPR0102090010
C02576
M_pylald_c
M_pylald_m

> <Synonyms>
Perillyl aldehyde
 Perillaldehyde
Perillyl aldehyde
LMPR0102090010
Perillyl aldehyde
Perillyl aldehyde
Perillyl aldehyde

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Perillyl aldehyde

> <Canonical_Smiles>
CC(=C)C1CCC(=CC1)C=O

> <MMDid>
2050

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
    0.1310    2.6897    0.0000 N   0  0
   -0.1828    1.3862    0.0000 C   0  0  1  0  0  0
   -1.1828    2.6897    0.0000 C   0  0
    0.1310    3.4483    0.0000 C   0  0
   -0.4069    0.6828    0.0000 C   0  0  1  0  0  0
   -0.8000    1.8379    0.0000 O   0  0
   -1.1828    3.4483    0.0000 C   0  0
   -1.8379    2.3069    0.0000 N   0  0
   -0.5241    3.8310    0.0000 N   0  0
   -1.1724    0.6828    0.0000 C   0  0  1  0  0  0
    0.0310    0.0793    0.0000 O   0  0
   -1.4103    1.4000    0.0000 C   0  0  1  0  0  0
   -1.8379    3.8241    0.0000 C   0  0
   -2.4897    2.6897    0.0000 C   0  0
   -1.5586    0.1448    0.0000 O   0  0
   -2.1138    1.6207    0.0000 C   0  0
   -2.4897    3.4483    0.0000 N   0  0
   -1.8414    4.5724    0.0000 N   0  0
   -2.3552    0.1517    0.0000 P   0  0
   -3.1379    1.1345    0.0000 O   0  0
   -2.2966    0.8655    0.0000 O   0  0
   -3.0897    0.1345    0.0000 O   0  0
   -2.3621   -0.6034    0.0000 O   0  0
   -4.3345    1.1207    0.0000 P   0  0
   -4.3345   -0.4655    0.0000 O   0  0
   -4.3310    1.8793    0.0000 O   0  0
   -5.0897    1.1345    0.0000 O   0  0
   -4.3310   -1.9931    0.0000 P   0  0
   -3.5517   -1.9793    0.0000 O   0  0
   -4.3448   -2.8828    0.0000 O   0  0
   -5.0862   -1.9828    0.0000 O   0  0
   -2.9035   -1.6069    0.0000 C   0  0
   -2.2552   -1.9793    0.0000 C   0  0
   -1.2483   -1.5586    0.0000 C   0  0
   -2.2414   -2.7000    0.0000 C   0  0
   -2.2414   -1.2310    0.0000 C   0  0
   -0.5966   -1.9345    0.0000 C   0  0
   -1.2483   -0.8103    0.0000 O   0  0
    0.0517   -1.5586    0.0000 N   0  0
   -0.5966   -2.6828    0.0000 O   0  0
    0.7000   -1.9345    0.0000 C   0  0
    1.3483   -1.5586    0.0000 C   0  0
    2.0000   -1.9345    0.0000 C   0  0
    2.6483   -1.5586    0.0000 N   0  0
    2.0000   -2.6828    0.0000 O   0  0
    3.2966   -1.9345    0.0000 C   0  0
    3.9448   -1.5621    0.0000 C   0  0
    4.5966   -1.9345    0.0000 S   0  0
    5.2414   -1.5586    0.0000 C   0  0
    5.8931   -1.9310    0.0000 C   0  0
    5.2414   -0.8069    0.0000 O   0  0
    6.5414   -1.5552    0.0000 O   0  0
    6.5379   -0.8034    0.0000 C   0  0
    7.1862   -0.4276    0.0000 C   0  0
    5.8793   -0.4276    0.0000 C   0  0
    7.1862    0.3276    0.0000 C   0  0
    5.8793    0.3276    0.0000 C   0  0
    6.5379    0.7103    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 56 58  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 57 58  1  0
M  END
> <Source_Id>
C02577

> <Synonyms>
Phenoxyacetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenoxyacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)COc4ccccc4

> <MMDid>
2051

> <Molecular_Formula>
C29H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.151995

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   18.4215  -13.3904    0.0000 C   0  0  1  0  0  0
   18.4215  -14.7990    0.0000 C   0  0  1  0  0  0
   17.1986  -12.6989    0.0000 O   0  0
   19.6253  -12.6926    0.0000 O   0  0
   17.1986  -15.5098    0.0000 C   0  0  2  0  0  0
   19.6253  -15.4970    0.0000 O   0  0
   15.9948  -13.3904    0.0000 C   0  0  1  0  0  0
   20.8354  -13.3841    0.0000 C   0  0
   15.9948  -14.7990    0.0000 C   0  0  2  0  0  0
   17.1921  -16.9056    0.0000 O   0  0
   14.7847  -12.6989    0.0000 C   0  0
   20.8354  -14.7734    0.0000 C   0  0
   22.0455  -12.6733    0.0000 C   0  0
   14.7847  -15.4907    0.0000 O   0  0
   13.5809  -13.3904    0.0000 O   0  0
   22.0583  -15.4778    0.0000 C   0  0
   23.3005  -13.4225    0.0000 C   0  0
   23.3449  -14.7862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  1
 11 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
  7  9  1  0
 17 18  1  0
M  END
> <Source_Id>
C02578

> <Synonyms>
Phenylgalactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylgalactoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2052

> <Molecular_Formula>
C12H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.09469

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   15.2921  -15.4612    0.0000 C   0  0
   15.2858  -14.0592    0.0000 N   0  0
   14.0831  -16.1623    0.0000 C   0  0
   16.5013  -16.1686    0.0000 O   0  0
   16.4949  -13.3580    0.0000 C   0  0
   12.8674  -15.4612    0.0000 C   0  0
   17.7105  -14.0592    0.0000 C   0  0
   18.9196  -13.3580    0.0000 C   0  0
   20.1351  -14.0592    0.0000 C   0  0
   21.2043  -13.3580    0.0000 N   0  0
   22.6235  -14.0592    0.0000 C   0  0
   23.8390  -13.3580    0.0000 N   0  0
   22.6235  -15.5247    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C02581

> <Synonyms>
Propanoylagmatine
 Propionylagmatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propanoylagmatine

> <Canonical_Smiles>
CCC(=O)NCCCCNC(=N)N

> <MMDid>
2053

> <Molecular_Formula>
C8H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.148061

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   36.2000   -9.7147    0.0000 C   0  0
   37.2967   -8.8510    0.0000 N   0  0
   38.6621   -9.1624    0.0000 C   0  0
   39.2640  -10.4156    0.0000 C   0  0
   36.2000  -11.1237    0.0000 C   0  0
   38.6630  -11.6829    0.0000 C   0  0
   37.2967  -11.9945    0.0000 N   0  0
   34.9876   -9.0147    0.0000 N   0  0
   33.7751   -9.7147    0.0000 C   0  0
   33.7751  -11.1237    0.0000 N   0  0
   34.9876  -11.8237    0.0000 C   0  0
   34.9875  -13.2299    0.0000 O   0  0
   32.5955   -9.0335    0.0000 N   0  0
   39.5333  -12.7680    0.0000 C   0  0
   40.9374  -12.5527    0.0000 C   0  0
   39.0371  -14.0427    0.0000 O   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  5 11  1  0
 11 12  2  0
  9 13  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C02587

> <Synonyms>
Pyrimidodiazepine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrimidodiazepine

> <Canonical_Smiles>
CC(=O)C1=NC2=C(NCC1)N=C(N)NC2=O

> <MMDid>
2054

> <Molecular_Formula>
C9H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.091275

$$$$

  SciTegic01210910582D

 38 38  0  0  0  0            999 V2000
    8.8656  -14.2444    0.0000 C   0  0
    8.8656  -15.6416    0.0000 C   0  0
    7.6507  -13.5493    0.0000 C   0  0
   10.0671  -13.5425    0.0000 C   0  0
    7.6507  -16.3573    0.0000 C   0  0
    8.8725  -17.4507    0.0000 C   0  0
   10.1752  -15.1802    0.0000 C   0  0
    6.4425  -14.2444    0.0000 C   0  0
    7.6440  -12.1587    0.0000 C   0  0
   11.2686  -14.2378    0.0000 C   0  0
    6.4425  -15.6416    0.0000 C   0  0
   12.4701  -13.5358    0.0000 C   0  0
   13.6716  -14.2309    0.0000 C   0  0
   12.4634  -12.1521    0.0000 C   0  0
   14.8731  -13.5290    0.0000 C   0  0
   16.0746  -14.2243    0.0000 C   0  0
   17.2760  -13.5223    0.0000 C   0  0
   18.4775  -14.2176    0.0000 C   0  0
   17.2692  -12.1386    0.0000 C   0  0
   19.6790  -13.5155    0.0000 C   0  0
   20.8805  -14.2041    0.0000 O   0  0
   22.0820  -13.5088    0.0000 C   0  0
   23.2835  -14.2041    0.0000 C   0  0
   22.0820  -12.1182    0.0000 O   0  0
   24.4848  -13.5088    0.0000 C   0  0
   25.6863  -14.2041    0.0000 C   0  0
   26.8877  -13.5088    0.0000 C   0  0
   28.0892  -14.2041    0.0000 C   0  0
   29.2907  -13.5088    0.0000 C   0  0
   30.4720  -14.1972    0.0000 C   0  0
   30.4720  -15.5878    0.0000 C   0  0
   29.2705  -16.2763    0.0000 C   0  0
   28.0691  -15.5810    0.0000 C   0  0
   26.8676  -16.2694    0.0000 C   0  0
   25.6661  -15.5810    0.0000 C   0  0
   24.4646  -16.2694    0.0000 C   0  0
   23.2631  -15.5743    0.0000 C   0  0
   22.0616  -16.2694    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 11  1  0
M  END
> <Source_Id>
C02588
HMDB03648
LMPR01090013
D00164

> <Synonyms>
Retinyl palmitate
 Vitamin A palmitate
 all-trans-Retinyl palmitate
 Retinol palmitate
Retinyl palmitate
LMPR01090013
Retinol palmitate (JP15)
 Aquasol A (TN)

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Retinyl palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
2055

> <Molecular_Formula>
C36H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.45933

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    5.9477  -11.6777    0.0000 C   0  0
    6.6681  -12.0939    0.0000 C   0  0
    5.2342  -12.0973    0.0000 C   0  0
    5.9581  -10.8034    0.0000 C   0  0
    7.3919  -11.6708    0.0000 C   0  0
    6.6750  -12.9260    0.0000 C   0  0
    5.2342  -12.9225    0.0000 C   0  0
    4.5172  -11.6880    0.0000 C   0  0
    6.6647  -10.4225    0.0000 C   0  0
    7.3954  -10.8352    0.0000 C   0  0
    8.1855  -11.9262    0.0000 C   0  0
    5.9546  -13.3352    0.0000 C   0  0
    4.5172  -13.3387    0.0000 C   0  0
    3.8072  -12.0973    0.0000 C   0  0
    8.1889  -10.5799    0.0000 C   0  0
    7.3919  -10.0168    0.0000 C   0  0
    8.6754  -11.2616    0.0000 C   0  0
    3.8072  -12.9225    0.0000 C   0  0
    3.1047  -13.3283    0.0000 O   0  0
    2.2829  -13.3249    0.0000 S   0  0
    1.4680  -13.3249    0.0000 O   0  0
    2.2829  -12.5099    0.0000 O   0  0
    2.2794  -14.1432    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
  7 12  1  0
  9 10  1  0
 14 18  1  0
 15 17  1  0
M  END
> <Source_Id>
C02590
STEROID-O-SULFATE

> <Synonyms>
Steroid O-sulfate
 Phenolic steroid O-sulfate
steroid O sulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Steroid O-sulfate

> <Canonical_Smiles>
CC12CCCC1C3CCc4cc(OS(=O)(=O)O)ccc4C3CC2

> <MMDid>
2056

> <Molecular_Formula>
C18H24O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.139531

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   18.3303  -13.0859    0.0000 C   0  0  2  0  0  0
   16.8357  -13.8038    0.0000 O   0  0
   19.4537  -12.2641    0.0000 O   0  0
   18.7732  -14.4148    0.0000 C   0  0  2  0  0  0
   17.8809  -11.7699    0.0000 C   0  0
   15.7688  -14.3634    0.0000 C   0  0  1  0  0  0
   20.6156  -13.1816    0.0000 C   0  0  1  0  0  0
   20.1855  -14.4148    0.0000 C   0  0  1  0  0  0
   18.0408  -15.3412    0.0000 O   0  0
   16.6915  -11.4835    0.0000 O   0  0
   14.5490  -13.6638    0.0000 O   0  0
   15.7688  -15.7565    0.0000 C   0  0  1  0  0  0
   21.9381  -12.6687    0.0000 C   0  0
   20.9436  -15.3983    0.0000 O   0  0
   13.3421  -14.3634    0.0000 C   0  0  1  0  0  0
   14.5490  -16.4563    0.0000 C   0  0  2  0  0  0
   16.9121  -16.5263    0.0000 O   0  0
   22.9846  -13.5995    0.0000 O   0  0
   13.3421  -15.7565    0.0000 C   0  0  2  0  0  0
   12.1416  -13.6638    0.0000 C   0  0
   14.5490  -17.8493    0.0000 O   0  0
   24.3775  -13.5930    0.0000 P   0  0
   12.3516  -16.5263    0.0000 O   0  0
   11.0760  -14.5689    0.0000 O   0  0
   25.7771  -13.5930    0.0000 O   0  0
   24.3840  -14.9861    0.0000 O   0  0
   24.3775  -12.1936    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  1
 18 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  2  0
  7  8  1  0
 16 19  1  0
M  END
> <Source_Id>
C02591

> <Synonyms>
Sucrose 6-phosphate
 Sucrose 6F-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sucrose 6-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2057

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    3.9496   -8.5556    0.0000 C   0  0  1  0  0  0
    3.2331   -8.9694    0.0000 C   0  0  1  0  0  0
    3.9530   -7.7322    0.0000 C   0  0  1  0  0  0
    5.3764   -8.5591    0.0000 C   0  0
    2.5234   -8.5625    0.0000 C   0  0  1  0  0  0
    3.2227   -9.8204    0.0000 C   0  0
    4.6626   -7.3260    0.0000 C   0  0  2  0  0  0
    3.2296   -7.3294    0.0000 C   0  0
    3.9220   -6.9191    0.0000 C   0  0
    5.3764   -7.7357    0.0000 C   0  0
    1.8207   -8.9763    0.0000 C   0  0  2  0  0  0
    2.5165   -7.7391    0.0000 C   0  0
    2.5268  -10.1956    0.0000 C   0  0
    4.6661   -6.5198    0.0000 C   0  0  1  0  0  0
    1.8207   -9.7893    0.0000 C   0  0  2  0  0  0
    1.1145   -8.5728    0.0000 C   0  0
    1.8138   -8.1770    0.0000 C   0  0
    5.3661   -6.1198    0.0000 C   0  0
    3.9737   -6.1129    0.0000 C   0  0
    1.1145  -10.1990    0.0000 C   0  0
    0.4221   -8.9763    0.0000 C   0  0
    6.0551   -6.5233    0.0000 C   0  0
    0.4221   -9.7893    0.0000 C   0  0  1  0  0  0
    6.7509   -6.1233    0.0000 C   0  0
   -0.2745  -10.1852    0.0000 O   0  0
    7.4467   -6.5336    0.0000 N   0  0
    6.7509   -5.3206    0.0000 O   0  0
    7.4398   -7.3363    0.0000 C   0  0
    8.1322   -7.7391    0.0000 C   0  0
    8.1253   -8.5418    0.0000 S   0  0
    8.1253   -9.3445    0.0000 O   0  0
    7.3260   -8.5384    0.0000 O   0  0
    8.9349   -8.5280    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C02592
LMST05040003

> <Synonyms>
Taurolithocholate
 Taurolithocholic acid
LMST05040003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taurolithocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2058

> <Molecular_Formula>
C26H45NO5S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.301845

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   -0.3724    2.8310    0.0000 N   0  0
   -0.6517    1.6517    0.0000 C   0  0  1  0  0  0
   -1.5552    2.8310    0.0000 C   0  0
   -0.3690    3.5172    0.0000 C   0  0
   -0.8586    1.0172    0.0000 C   0  0  1  0  0  0
   -1.2138    2.0586    0.0000 O   0  0
   -1.5552    3.5172    0.0000 C   0  0
   -2.1517    2.4828    0.0000 N   0  0
   -0.9621    3.8621    0.0000 N   0  0
   -1.5483    1.0172    0.0000 C   0  0  1  0  0  0
   -0.4586    0.4690    0.0000 O   0  0
   -1.7655    1.6621    0.0000 C   0  0  1  0  0  0
   -2.1517    3.8552    0.0000 C   0  0
   -2.7379    2.8310    0.0000 C   0  0
   -1.8966    0.5310    0.0000 O   0  0
   -2.4000    1.8621    0.0000 C   0  0
   -2.7379    3.5172    0.0000 N   0  0
   -2.1517    4.5345    0.0000 N   0  0
   -2.6172    0.5345    0.0000 P   0  0
   -3.3276    1.4241    0.0000 O   0  0
   -2.5655    1.1793    0.0000 O   0  0
   -3.2793    0.5172    0.0000 O   0  0
   -2.6241   -0.1448    0.0000 O   0  0
   -4.4069    1.4103    0.0000 P   0  0
   -4.4069   -0.0241    0.0000 O   0  0
   -4.4034    2.0966    0.0000 O   0  0
   -5.0897    1.4241    0.0000 O   0  0
   -4.4034   -1.4034    0.0000 P   0  0
   -3.7000   -1.3897    0.0000 O   0  0
   -4.4172   -2.2069    0.0000 O   0  0
   -5.0862   -1.3931    0.0000 O   0  0
   -3.1138   -1.0517    0.0000 C   0  0
   -2.5276   -1.3931    0.0000 C   0  0
   -1.6172   -1.0103    0.0000 C   0  0
   -2.5138   -2.0448    0.0000 C   0  0
   -2.5138   -0.7138    0.0000 C   0  0
   -1.0276   -1.3517    0.0000 C   0  0
   -1.6172   -0.3345    0.0000 O   0  0
   -0.4414   -1.0103    0.0000 N   0  0
   -1.0276   -2.0276    0.0000 O   0  0
    0.1448   -1.3517    0.0000 C   0  0
    0.7310   -1.0103    0.0000 C   0  0
    1.3207   -1.3517    0.0000 C   0  0
    1.9069   -1.0103    0.0000 N   0  0
    1.3207   -2.0276    0.0000 O   0  0
    2.4931   -1.3483    0.0000 C   0  0
    3.0793   -1.0138    0.0000 C   0  0
    3.6690   -1.3483    0.0000 S   0  0
    4.2552   -1.0103    0.0000 C   0  0
    4.8414   -1.3483    0.0000 C   0  0
    4.2552   -0.3310    0.0000 O   0  0
    5.4276   -1.0103    0.0000 C   0  0
    6.0138   -1.3483    0.0000 C   0  0
    6.6000   -1.0103    0.0000 C   0  0
    7.1862   -1.3448    0.0000 C   0  0
    7.1862   -2.0207    0.0000 C   0  0
    6.6000   -2.3621    0.0000 C   0  0
    6.0103   -2.0241    0.0000 C   0  0
    5.4138   -2.3448    0.0000 C   0  0
    4.8379   -1.9862    0.0000 C   0  0
    4.2414   -2.3069    0.0000 C   0  0
    3.6655   -1.9483    0.0000 C   0  0
    3.0655   -2.2690    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C02593
HMDB01521

> <Synonyms>
Tetradecanoyl-CoA
 Myristoyl-CoA
Tetradecanoyl-CoA  (n-C14:0CoA)

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2059

> <Molecular_Formula>
C35H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.31358

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.8307  -15.1244    0.0000 C   0  0
   17.8307  -13.8258    0.0000 C   0  0
   16.7048  -15.7738    0.0000 S   0  0
   18.9387  -15.7738    0.0000 C   0  0
   15.5909  -13.8258    0.0000 C   0  0
   15.5909  -15.1244    0.0000 C   0  0
   20.0645  -15.1304    0.0000 C   0  0
   21.1845  -15.7796    0.0000 O   0  0
   20.0706  -13.8319    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  5  6  2  0
M  END
> <Source_Id>
C02595

> <Synonyms>
Thien-2-ylacetate
 2-Thiopheneacetic acid
 2-Thienylacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thien-2-ylacetate

> <Canonical_Smiles>
OC(=O)Cc1cccs1

> <MMDid>
2060

> <Molecular_Formula>
C6H6O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.008851

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.0621   -0.3448    0.0000 C   0  0
   -0.0621    0.4138    0.0000 C   0  0
   -0.7207   -0.7276    0.0000 C   0  0
    0.5828   -0.7207    0.0000 C   0  0
   -0.7207    0.7862    0.0000 C   0  0
    0.6103    0.8414    0.0000 C   0  0
   -1.3690   -0.3448    0.0000 C   0  0
    1.2345   -0.3448    0.0000 C   0  0
   -1.3690    0.4138    0.0000 C   0  0
    1.8828    0.0310    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  3  0
  7  9  1  0
M  END
> <Source_Id>
C02596

> <Synonyms>
Tolylacetonitrile
 o-Tolylacetonitrile
 o-Methylbenzyl cyanide
 2-Methylbezeneacetonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tolylacetonitrile

> <Canonical_Smiles>
Cc1ccccc1CC#N

> <MMDid>
2061

> <Molecular_Formula>
C9H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.073499

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.1345   -0.5345    0.0000 C   0  0  2  0  0  0
    0.5241   -0.1517    0.0000 C   0  0  2  0  0  0
   -0.7828   -0.1517    0.0000 C   0  0  2  0  0  0
   -0.1345   -1.2862    0.0000 O   0  0
    0.5241    0.6069    0.0000 C   0  0  2  0  0  0
    1.1759   -0.5276    0.0000 O   0  0
   -0.7828    0.6069    0.0000 C   0  0
   -1.4345   -0.5241    0.0000 O   0  0
   -0.1345    0.9828    0.0000 O   0  0
    1.1724    0.9828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  6
  7  9  1  0
M  END
> <Source_Id>
C02604

> <Synonyms>
alpha-L-Arabinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-L-Arabinose

> <Canonical_Smiles>
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2062

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 63 67  0  0  1  0            999 V2000
   -0.7655    1.8828    0.0000 N   0  0
   -1.2931    1.7414    0.0000 C   0  0  2  0  0  0
   -0.3379    1.5448    0.0000 C   0  0
   -0.5690    2.3931    0.0000 C   0  0
   -1.7379    2.0655    0.0000 O   0  0
   -1.4586    1.2310    0.0000 C   0  0  1  0  0  0
    0.1241    1.8414    0.0000 C   0  0
   -0.3069    0.9966    0.0000 N   0  0
   -0.0207    2.3690    0.0000 N   0  0
   -2.1828    1.7517    0.0000 C   0  0  1  0  0  0
   -2.0138    1.2310    0.0000 C   0  0  1  0  0  0
   -1.1345    0.7931    0.0000 O   0  0
    0.6138    1.5966    0.0000 C   0  0
    0.1828    0.7483    0.0000 C   0  0
   -2.6931    1.9103    0.0000 C   0  0
   -2.2862    0.8448    0.0000 O   0  0
    0.6448    1.0517    0.0000 N   0  0
    1.0862    1.8724    0.0000 N   0  0
   -3.4276    1.5586    0.0000 O   0  0
   -2.8621    0.8483    0.0000 P   0  0
   -4.3379    1.1690    0.0000 P   0  0
   -3.3966    0.8345    0.0000 O   0  0
   -2.8655    0.3034    0.0000 O   0  0
   -2.9069    1.4414    0.0000 O   0  0
   -4.3414    0.0690    0.0000 O   0  0
   -4.3483    1.7035    0.0000 O   0  0
   -4.8862    1.1759    0.0000 O   0  0
   -4.3414   -1.0517    0.0000 P   0  0
   -3.7517   -1.0517    0.0000 O   0  0
   -4.3448   -1.6414    0.0000 O   0  0
   -4.8793   -1.0517    0.0000 O   0  0
   -3.2414   -0.7552    0.0000 C   0  0
   -2.7310   -1.0483    0.0000 C   0  0
   -2.2207   -0.7517    0.0000 C   0  0
   -2.7310   -1.6414    0.0000 C   0  0
   -2.7345   -0.4586    0.0000 C   0  0
   -1.7414   -1.0241    0.0000 C   0  0
   -2.2207   -0.1586    0.0000 O   0  0
   -1.2345   -0.7276    0.0000 N   0  0
   -1.7448   -1.6172    0.0000 O   0  0
   -0.7241   -1.0207    0.0000 C   0  0
   -0.2138   -0.7241    0.0000 C   0  0
    0.2931   -1.0207    0.0000 C   0  0
    0.8069   -0.7207    0.0000 N   0  0
    0.2897   -1.6103    0.0000 O   0  0
    1.3207   -1.0172    0.0000 C   0  0
    1.8276   -0.7172    0.0000 C   0  0
    2.3379   -1.0138    0.0000 S   0  0
    2.8552   -0.7172    0.0000 C   0  0
    3.3724   -1.0138    0.0000 C   0  0
    2.8552   -0.1207    0.0000 O   0  0
    3.8897   -0.7172    0.0000 C   0  0
    4.4034   -1.0172    0.0000 C   0  0
    4.9207   -0.7207    0.0000 C   0  0
    5.4379   -1.0172    0.0000 C   0  0
    5.9517   -0.7172    0.0000 C   0  0
    5.4345   -1.6138    0.0000 C   0  0
    6.4690   -1.0172    0.0000 C   0  0
    5.9517   -1.9103    0.0000 C   0  0
    6.4724   -1.6172    0.0000 C   0  0
    7.0379   -0.8310    0.0000 O   0  0
    7.0414   -1.8000    0.0000 O   0  0
    7.3897   -1.3138    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  2  0
 57 59  1  0
 58 60  1  0
 58 61  1  0
 60 62  1  0
 61 63  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 59 60  2  0
 62 63  1  0
M  END
> <Source_Id>
C02611

> <Synonyms>
(E,E)-Piperoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E,E)-Piperoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\c4ccc5OCOc5c4

> <MMDid>
2063

> <Molecular_Formula>
C33H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
967.16256

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   16.8000   -9.7300    0.0000 O   0  0
   18.0124  -10.4300    0.0000 C   0  0
   19.2249   -9.7300    0.0000 C   0  0
   20.4373  -10.4300    0.0000 C   0  0  1  0  0  0
   21.6497   -9.7300    0.0000 C   0  0
   22.8622  -10.4300    0.0000 O   0  0
   21.6497   -8.3300    0.0000 O   0  0
   18.0124  -11.8300    0.0000 O   0  0
   21.1373  -11.6424    0.0000 C   0  0
   19.7373  -11.6424    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  2  0
  4  9  1  1
  4 10  1  6
M  END
> <Source_Id>
C02612

> <Synonyms>
(R)-2-Methylmalate
 (R)-2-Methylmalic acid
 (3R)-Citramalate
 (3R)-Citramalic acid
 (3R)-alpha-Hydroxypyrotartaric acid
 D-Citramalate
 D-Citramalic acid
 D-alpha-Hydroxypyrotartaric acid
 (2R)-2-Hydroxy-2-methylbutanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-Methylmalate

> <Canonical_Smiles>
C[C@@](O)(CC(=O)O)C(=O)O

> <MMDid>
2064

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   29.6101  -18.0600    0.0000 O   0  0
   30.8225  -18.7600    0.0000 C   0  0
   32.0350  -18.0600    0.0000 C   0  0
   33.2474  -18.7600    0.0000 C   0  0  2  0  0  0
   34.4598  -18.0600    0.0000 C   0  0
   35.6723  -18.7600    0.0000 O   0  0
   34.4598  -16.6600    0.0000 O   0  0
   30.8225  -20.1600    0.0000 O   0  0
   33.9474  -19.9724    0.0000 C   0  0
   32.5474  -19.9724    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  2  0
  4  9  1  6
  4 10  1  1
M  END
> <Source_Id>
C02614

> <Synonyms>
(S)-2-Methylmalate
 (S)-2-Methylmalic acid
 (3S)-Citramalate
 (3S)-Citramalic acid
 (3S)-alpha-Hydroxypyrotartaric acid
 L-Citramalate
 L-Citramalic acid
 L-alpha-Hydroxypyrotartaric acid
 S-Citramalate
 S-Citramalic acid
 S-alpha-Hydroxypyrotartaric acid
 (2S)-2-Hydroxy-2-methylbutanedioate
 (S)-Citramalic acid
 (S)-2-Hydroxy-2-methylsuccinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-2-Methylmalate

> <Canonical_Smiles>
C[C@](O)(CC(=O)O)C(=O)O

> <MMDid>
2065

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   17.9095  -14.7826    0.0000 C   0  0
   17.9033  -13.4155    0.0000 C   0  0  1  0  0  0
   16.7189  -15.4693    0.0000 C   0  0
   19.1065  -15.4693    0.0000 C   0  0
   19.0875  -12.7226    0.0000 C   0  0
   16.5614  -12.5463    0.0000 O   0  0
   16.7189  -16.8552    0.0000 C   0  0
   19.1065  -16.8552    0.0000 C   0  0
   20.2718  -12.0359    0.0000 N   0  0
   17.9095  -17.5544    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  3  0
  7 10  2  0
  8 10  1  0
M  END
> <Source_Id>
C02615
DB04737

> <Synonyms>
(S)-Mandelonitrile
 (S)-Benzaldehyde cyanohydrin
(S)-HYDROXY(PHENYL)ACETONITRILE

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
(S)-Mandelonitrile

> <Canonical_Smiles>
O[C@H](C#N)c1ccccc1

> <MMDid>
2066

> <Molecular_Formula>
C8H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.052764

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   18.4163  -15.4642    0.0000 C   0  0
   18.4163  -14.0695    0.0000 C   0  0
   19.6389  -16.1709    0.0000 C   0  0
   17.1998  -16.1774    0.0000 C   0  0
   19.6261  -13.3563    0.0000 C   0  0
   17.1998  -13.3753    0.0000 C   0  0
   20.8298  -15.5214    0.0000 C   0  0
   19.6389  -17.5529    0.0000 O   0  0
   16.0028  -15.4642    0.0000 C   0  0
   20.8551  -14.0568    0.0000 C   0  0
   19.6198  -12.0381    0.0000 O   0  0
   16.0028  -14.0695    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C02617
CPD0-954

> <Synonyms>
1,4-Naphthoquinone
 1,4-Naphthalenedione
1,4-naphthoquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,4-Naphthoquinone

> <Canonical_Smiles>
O=C1C=CC(=O)c2ccccc12

> <MMDid>
2067

> <Molecular_Formula>
C10H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.03678

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   10.9004   -6.9674    0.0000 C   0  0  2  0  0  0
   11.6216   -6.5471    0.0000 C   0  0  1  0  0  0
   10.9219   -6.1379    0.0000 C   0  0
   10.2008   -7.3870    0.0000 C   0  0
   11.6216   -5.7177    0.0000 N   0  0
   12.3461   -6.9639    0.0000 C   0  0
   10.1897   -5.7177    0.0000 C   0  0  1  0  0  0
    9.4762   -6.9708    0.0000 N   0  0
   10.9004   -5.3043    0.0000 C   0  0
   12.3427   -5.2940    0.0000 C   0  0
   13.0707   -6.5505    0.0000 C   0  0  2  0  0  0
    9.4762   -6.1414    0.0000 C   0  0  2  0  0  0
    8.7551   -7.3870    0.0000 C   0  0
   13.0672   -5.7142    0.0000 C   0  0
    8.7551   -5.7315    0.0000 C   0  0
    8.0443   -6.9708    0.0000 C   0  0
    8.7516   -8.2095    0.0000 O   0  0
    8.0443   -6.1414    0.0000 C   0  0
   13.7921   -6.9696    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  6
 13 16  1  0
 13 17  2  0
 15 18  1  0
  7  9  1  0
  8 12  1  0
 11 14  1  0
 16 18  1  0
 11 19  1  6
M  END
> <Source_Id>
C02621

> <Synonyms>
13-Hydroxylupanine
 13-Hydroxylupinine
 (+)-13alpha-Hydroxylupanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-Hydroxylupanine

> <Canonical_Smiles>
O[C@H]1CCN2C[C@@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1

> <MMDid>
2068

> <Molecular_Formula>
C15H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.183778

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5103    0.2966    0.0000 C   0  0
   -0.1483    0.6724    0.0000 C   0  0
    0.5103   -0.4621    0.0000 C   0  0
    1.1586    0.6724    0.0000 Cl  0  0
   -0.7966    0.2966    0.0000 C   0  0
   -0.1483    1.4207    0.0000 O   0  0
   -0.1483   -0.8448    0.0000 C   0  0
   -0.7966   -0.4621    0.0000 C   0  0
   -0.1483   -1.5931    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7  8  2  0
M  END
> <Source_Id>
C02625
HMDB04811
24-DICHLOROPHENOL

> <Synonyms>
2,4-Dichlorophenol
2,4-Dichlorophenol
2,4-dichlorophenol

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4-Dichlorophenol

> <Canonical_Smiles>
Oc1ccc(Cl)cc1Cl

> <MMDid>
2069

> <Molecular_Formula>
C6H4Cl2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.96392042

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.2019  -14.0569    0.0000 C   0  0  1  0  0  0
   17.2019  -15.4542    0.0000 C   0  0  1  0  0  0
   18.4189  -13.3550    0.0000 C   0  0  2  0  0  0
   16.0042  -13.3550    0.0000 O   0  0
   18.4189  -16.1625    0.0000 C   0  0  2  0  0  0
   16.0042  -16.1625    0.0000 O   0  0
   19.6360  -14.0569    0.0000 C   0  0  1  0  0  0
   18.4125  -11.9578    0.0000 O   0  0
   19.6360  -15.4542    0.0000 C   0  0
   18.4189  -17.5599    0.0000 N   0  0
   20.8529  -13.3550    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  6
  7 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C02627

> <Synonyms>
2-Deoxystreptamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxystreptamine

> <Canonical_Smiles>
N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
2070

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   18.8939  -16.4430    0.0000 C   0  0  1  0  0  0
   18.8939  -15.0989    0.0000 C   0  0
   20.0708  -17.1119    0.0000 C   0  0  2  0  0  0
   17.5661  -17.0747    0.0000 N   0  0
   20.0708  -14.4176    0.0000 C   0  0  2  0  0  0
   21.2351  -16.4430    0.0000 C   0  0  1  0  0  0
   20.0708  -18.3922    0.0000 O   0  0
   15.7964  -16.2820    0.0000 C   0  0
   21.2351  -15.0928    0.0000 C   0  0  1  0  0  0
   20.0708  -13.0037    0.0000 N   0  0
   22.3871  -17.1819    0.0000 O   0  0
   15.7964  -14.9317    0.0000 N   0  0
   14.6959  -17.0909    0.0000 N   0  0
   22.3171  -14.4176    0.0000 O   0  0
   21.2351  -12.3285    0.0000 C   0  0
   22.3995  -13.0037    0.0000 N   0  0
   21.2351  -10.9783    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 15 16  1  0
 15 17  2  0
  6  9  1  0
M  END
> <Source_Id>
C02628

> <Synonyms>
2-Deoxystreptidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxystreptidine

> <Canonical_Smiles>
NC(=N)N[C@H]1C[C@@H](NC(=N)N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2071

> <Molecular_Formula>
C8H18N6O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.144039

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.6436  -14.4210    0.0000 C   0  0
   18.4278  -15.1223    0.0000 C   0  0
   20.8530  -15.1223    0.0000 C   0  0
   19.6436  -13.0887    0.0000 O   0  0
   17.2184  -14.4210    0.0000 C   0  0
   20.8465  -16.5183    0.0000 O   0  0
   22.0625  -14.4147    0.0000 O   0  0
   16.0026  -15.1223    0.0000 C   0  0
   14.7931  -14.4147    0.0000 O   0  0
   16.0089  -16.5183    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C02630
R-2-HYDROXYGLUTARATE
2-HYDROXYGLUTARIC_ACID

> <Synonyms>
2-Hydroxyglutarate
(R)-2-hydroxyglutarate
2-hydroxyglutarate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyglutarate

> <Canonical_Smiles>
OC(CCC(=O)O)C(=O)O

> <MMDid>
2072

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.3241    0.1862    0.0000 C   0  0
    0.3241   -0.1862    0.0000 C   0  0
   -0.9759   -0.1862    0.0000 C   0  0
   -0.3241    0.9379    0.0000 C   0  0
    0.3241   -0.9379    0.0000 O   0  0
    0.9759    0.1862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
M  END
> <Source_Id>
C02632
HMDB01873
ISOBUTYRATE
LMFA01020071
DB02531
DB04305

> <Synonyms>
2-Methylpropanoate
 2-Methylpropanoic acid
 Isobutyric acid
 Isobutanoate
 Dimethylacetic acid
 Isobutyrate
Isobutyric acid
isobutyrate
LMFA01020071
Isobutyric Acid
2-Methyl-Propionic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
2-Methylpropanoate

> <Canonical_Smiles>
CC(C)C(=O)O

> <MMDid>
2073

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   18.4221  -15.4840    0.0000 C   0  0  1  0  0  0
   17.2171  -16.1896    0.0000 C   0  0
   18.4283  -14.0918    0.0000 C   0  0  1  0  0  0
   20.8385  -15.4653    0.0000 C   0  0
   18.4221  -16.7689    0.0000 O   0  0
   16.0183  -15.4965    0.0000 C   0  0
   17.1983  -17.5007    0.0000 C   0  0
   19.6335  -13.3986    0.0000 C   0  0  2  0  0  0
   17.2108  -13.4050    0.0000 C   0  0
   18.3847  -12.7743    0.0000 C   0  0
   20.8385  -14.1043    0.0000 C   0  0
   14.8319  -16.1958    0.0000 C   0  0  2  0  0  0
   16.0058  -14.1104    0.0000 C   0  0
   16.0308  -18.2563    0.0000 C   0  0
   19.6396  -12.0437    0.0000 C   0  0
   14.8319  -17.5695    0.0000 C   0  0  2  0  0  0
   13.6394  -15.5153    0.0000 C   0  0
   14.8284  -14.7710    0.0000 C   0  0
   16.0058  -19.5362    0.0000 O   0  0
   20.8196  -11.3633    0.0000 C   0  0  1  0  0  0
   18.3958  -11.4969    0.0000 C   0  0
   19.6396  -10.5426    0.0000 O   0  0
   13.6394  -18.2624    0.0000 C   0  0
   12.4594  -16.1958    0.0000 C   0  0  1  0  0  0
   21.9935  -12.0501    0.0000 C   0  0
   20.7560  -10.0784    0.0000 O   0  0
   12.4594  -17.5695    0.0000 C   0  0  2  0  0  0
   11.2856  -15.5153    0.0000 O   0  0
   23.1735  -11.3758    0.0000 C   0  0
   11.2856  -18.2438    0.0000 O   0  0
   24.3412  -12.0562    0.0000 C   0  0
   25.5212  -11.3819    0.0000 C   0  0
   24.3412  -13.4875    0.0000 C   0  0
   25.5787  -12.6668    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 14 19  2  0
 15 20  1  0
 15 21  1  0
 15 22  1  0
 16 23  1  6
 17 24  1  0
 20 25  1  0
 20 26  1  6
 23 27  1  0
 24 28  1  1
 25 29  1  0
 27 30  1  1
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  8 11  1  0
  9 13  1  0
 14 16  1  0
 24 27  1  0
M  END
> <Source_Id>
C02633

> <Synonyms>
20-Hydroxyecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20-Hydroxyecdysone

> <Canonical_Smiles>
CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C

> <MMDid>
2074

> <Molecular_Formula>
C27H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.308705

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   29.6800  -17.5000    0.0000 O   0  0
   30.8700  -16.8000    0.0000 C   0  0
   32.1300  -17.5000    0.0000 C   0  0  1  0  0  0
   33.3200  -16.8000    0.0000 C   0  0
   34.5100  -17.5000    0.0000 Cl  0  0
   30.8700  -15.4000    0.0000 O   0  0
   32.1300  -18.9000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  1
M  END
> <Source_Id>
C02634

> <Synonyms>
3-Chloro-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chloro-D-alanine

> <Canonical_Smiles>
N[C@H](CCl)C(=O)O

> <MMDid>
2075

> <Molecular_Formula>
C3H6ClNO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.00870671

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   12.3900  -14.4200    0.0000 O   0  0
   13.6024  -13.7200    0.0000 C   0  0
   14.8149  -14.4200    0.0000 C   0  0  2  0  0  0
   16.0273  -13.7200    0.0000 C   0  0
   17.2397  -14.4200    0.0000 Cl  0  0
   13.6024  -12.3202    0.0000 O   0  0
   14.8149  -15.8198    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  6
M  END
> <Source_Id>
C02635

> <Synonyms>
3-Chloro-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chloro-L-alanine

> <Canonical_Smiles>
N[C@@H](CCl)C(=O)O

> <MMDid>
2076

> <Molecular_Formula>
C3H6ClNO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.00870671

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    6.6530  -12.1998    0.0000 N   0  3
    5.9392  -12.6136    0.0000 C   0  0
    7.3668  -12.6136    0.0000 C   0  0
    6.6530  -11.3757    0.0000 C   0  0
    6.8668  -12.9963    0.0000 C   0  0
    5.2220  -12.1998    0.0000 C   0  0
    4.5082  -12.6136    0.0000 C   0  0
    3.7944  -12.1998    0.0000 C   0  0
    3.7944  -11.3757    0.0000 O   0  0
    3.0806  -12.6136    0.0000 O   0  0
    5.2167  -11.3708    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
C02636

> <Synonyms>
3-Dehydrocarnitine
 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydrocarnitine

> <Canonical_Smiles>
C[N+](C)(C)CC(=O)CC(=O)O

> <MMDid>
2077

> <Molecular_Formula>
C7H14NO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
160.097918

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   18.4100  -13.7127    0.0000 C   0  0
   19.6275  -14.4112    0.0000 C   0  0
   17.1990  -14.4112    0.0000 C   0  0
   18.4037  -12.3223    0.0000 C   0  0
   19.6275  -15.8208    0.0000 C   0  0  2  0  0  0
   17.1990  -15.8208    0.0000 C   0  0
   19.6082  -11.6238    0.0000 O   0  0
   17.1925  -11.6301    0.0000 O   0  0
   18.4100  -16.5322    0.0000 C   0  0  1  0  0  0
   20.8385  -16.5128    0.0000 O   0  0
   15.9878  -16.5128    0.0000 O   0  0
   18.4037  -17.9290    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  2  0
  9 12  1  6
  6  9  1  0
M  END
> <Source_Id>
C02637

> <Synonyms>
3-Dehydroshikimate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydroshikimate

> <Canonical_Smiles>
O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O

> <MMDid>
2078

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   17.7977  -15.0952    0.0000 C   0  0  1  0  0  0
   19.1115  -14.6426    0.0000 C   0  0
   16.6474  -14.3157    0.0000 C   0  0
   17.7851  -16.6478    0.0000 N   0  0
   20.2240  -15.4409    0.0000 O   0  0
   19.1115  -13.2784    0.0000 O   0  0
   16.6528  -12.9831    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C02638

> <Synonyms>
3-Fluoro-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluoro-D-alanine

> <Canonical_Smiles>
N[C@H](CF)C(=O)O

> <MMDid>
2079

> <Molecular_Formula>
C3H6FNO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.0382572

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.7558  -15.3472    0.0000 C   0  0
   18.1739  -14.1461    0.0000 C   0  0
   18.1739  -16.5669    0.0000 C   0  0
   20.1055  -15.3472    0.0000 O   0  0
   16.8675  -13.8488    0.0000 C   0  0
   19.0097  -13.0934    0.0000 O   0  0
   16.8675  -16.8703    0.0000 C   0  0
   20.8324  -16.6031    0.0000 C   0  0
   15.8086  -14.6785    0.0000 C   0  0
   16.5703  -12.5302    0.0000 O   0  0
   15.8210  -16.0282    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 11  2  0
M  END
> <Source_Id>
C02639

> <Synonyms>
3-Methoxytropolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxytropolone

> <Canonical_Smiles>
COC1=C(O)C(=O)C=CC=C1

> <MMDid>
2080

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   18.4694  -13.6946    0.0000 C   0  0
   17.2600  -14.3959    0.0000 C   0  0
   19.6852  -14.3959    0.0000 C   0  0
   16.0505  -13.6946    0.0000 C   0  0
   17.2600  -15.7982    0.0000 C   0  0
   20.8947  -13.6946    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
M  END
> <Source_Id>
C02640

> <Synonyms>
3-Methylbutanamine
 Isoamylamine
 Isopentylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylbutanamine

> <Canonical_Smiles>
CC(C)CCN

> <MMDid>
2081

> <Molecular_Formula>
C5H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.104799

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   21.1363  -14.3615    0.0000 C   0  0
   20.0304  -13.7238    0.0000 C   0  0
   21.1305  -15.8413    0.0000 O   0  0
   22.2364  -13.7178    0.0000 O   0  0
   18.9303  -14.3615    0.0000 C   0  0
   17.4558  -13.7003    0.0000 N   0  0
   15.7062  -14.5488    0.0000 C   0  0
   14.6062  -13.9109    0.0000 N   0  0
   15.7121  -15.8244    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C02642
HMDB00026
3-UREIDO-PROPIONATE

> <Synonyms>
3-Ureidopropionate
 3-Ureidopropanoate
 beta-Ureidopropionic acid
 N-Carbamoyl-beta-alanine
Ureidopropionic acid
3-ureidopropionate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Ureidopropionate

> <Canonical_Smiles>
NC(=O)NCCC(=O)O

> <MMDid>
2082

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   19.6173  -14.0147    0.0000 C   0  0  2  0  0  0
   20.8273  -14.7161    0.0000 C   0  0  2  0  0  0
   21.0525  -13.1200    0.0000 O   0  0
   18.4011  -14.7161    0.0000 C   0  0
   22.0370  -14.0147    0.0000 C   0  0
   17.1911  -14.0147    0.0000 C   0  0
   23.2535  -14.7161    0.0000 C   0  0
   15.9812  -14.7161    0.0000 C   0  0
   24.4633  -14.0147    0.0000 C   0  0
   14.7649  -14.0147    0.0000 C   0  0
   25.6732  -14.7161    0.0000 O   0  0
   24.4569  -12.6816    0.0000 O   0  0
   13.5550  -14.7161    0.0000 C   0  0
   12.3387  -14.0147    0.0000 C   0  0
   11.1287  -14.7161    0.0000 C   0  0
   11.1287  -16.1127    0.0000 C   0  0
   11.6437  -16.9557    0.0000 C   0  0
   13.2138  -16.9557    0.0000 C   0  0
   13.9475  -16.0677    0.0000 C   0  0
   15.1445  -16.7691    0.0000 C   0  0
   16.3481  -16.0612    0.0000 C   0  0
   17.5644  -16.7498    0.0000 C   0  0
   18.7743  -16.0419    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2  3  1  1
M  END
> <Source_Id>
C02645

> <Synonyms>
4,5-Leukotriene A4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Leukotriene A4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(=O)O

> <MMDid>
2083

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   34.6485  -17.9213    0.0000 C   0  0
   34.6485  -19.3260    0.0000 C   0  0
   35.8650  -20.0283    0.0000 C   0  0
   37.0815  -19.3260    0.0000 C   0  0
   37.0815  -17.9213    0.0000 C   0  0
   35.8650  -17.2190    0.0000 C   0  0
   38.3167  -20.0393    0.0000 O   0  0
   33.4321  -17.2190    0.0000 C   0  0
   32.2326  -17.9117    0.0000 C   0  0
   31.0413  -17.2239    0.0000 C   0  0
   31.0413  -15.8239    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C02646
HMDB03654

> <Synonyms>
4-Coumaryl alcohol
 4-Hydroxycinnamyl alcohol
 p-Coumaryl alcohol
4-Coumaryl alcohol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Coumaryl alcohol

> <Canonical_Smiles>
OC\C=C\c1ccc(O)cc1

> <MMDid>
2084

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   18.7188  -15.0704    0.0000 C   0  0
   17.0394  -14.3337    0.0000 N   0  0
   19.8794  -14.4037    0.0000 C   0  0
   15.8788  -15.0704    0.0000 C   0  0
   21.0464  -15.0704    0.0000 C   0  0
   14.7181  -14.3274    0.0000 N   0  0
   15.8849  -16.4163    0.0000 N   0  0
   22.2071  -14.4037    0.0000 C   0  0
   22.2071  -13.0578    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  2  0
M  END
> <Source_Id>
C02647
CPD-825

> <Synonyms>
4-Guanidinobutanal
4-guanidinobutyraldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Guanidinobutanal

> <Canonical_Smiles>
NC(=N)NCCCC=O

> <MMDid>
2085

> <Molecular_Formula>
C5H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.090212

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.3586    0.0690    0.0000 C   0  0
    0.3586   -0.3448    0.0000 C   0  0
   -1.0724    0.4828    0.0000 C   0  0
    1.0724    0.0690    0.0000 C   0  0
   -1.7862    0.0690    0.0000 O   0  0
    1.7862   -0.3448    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
M  END
> <Source_Id>
C02648
4-HYDROXY-2-BUTYNAL

> <Synonyms>
4-Hydroxy-2-butynal
4-hydroxy-2-butynal

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2-butynal

> <Canonical_Smiles>
OCC#CC=O

> <MMDid>
2086

> <Molecular_Formula>
C4H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.02113

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   18.4100  -13.7127    0.0000 C   0  0
   19.6275  -14.4112    0.0000 C   0  0
   17.1990  -14.4112    0.0000 C   0  0
   18.4037  -12.3223    0.0000 C   0  0
   19.6275  -15.8208    0.0000 C   0  0
   17.1990  -15.8208    0.0000 C   0  0  2  0  0  0
   19.6082  -11.6238    0.0000 O   0  0
   17.1925  -11.6301    0.0000 O   0  0
   18.4100  -16.5322    0.0000 C   0  0  1  0  0  0
   20.8385  -16.5128    0.0000 O   0  0
   16.1278  -16.4428    0.0000 O   0  0
   18.4037  -17.9290    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  6
  9 12  1  6
  6  9  1  0
M  END
> <Source_Id>
C02652

> <Synonyms>
5-Dehydroshikimate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Dehydroshikimate

> <Canonical_Smiles>
O[C@@H]1C=C(CC(=O)[C@@H]1O)C(=O)O

> <MMDid>
2087

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   18.9321  -13.9938    0.0000 C   0  0  2  0  0  0
   18.9321  -15.3901    0.0000 C   0  0  2  0  0  0
   20.1484  -13.2923    0.0000 O   0  0
   17.7353  -13.2923    0.0000 C   0  0
   20.1484  -16.0979    0.0000 C   0  0  1  0  0  0
   17.7353  -16.0979    0.0000 O   0  0
   21.3710  -13.9938    0.0000 C   0  0  2  0  0  0
   16.6606  -14.1996    0.0000 O   0  0
   21.3710  -15.3901    0.0000 C   0  0  2  0  0  0
   20.1484  -17.4943    0.0000 O   0  0
   22.5808  -13.2923    0.0000 O   0  0
   15.4508  -13.4918    0.0000 C   0  0
   22.5808  -16.0979    0.0000 O   0  0
   14.3110  -14.1168    0.0000 C   0  0
   15.4574  -12.1654    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  1  0
  9 13  1  6
 12 14  1  0
 12 15  2  0
  7  9  1  0
M  END
> <Source_Id>
C02655

> <Synonyms>
6-Acetyl-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Acetyl-D-glucose

> <Canonical_Smiles>
CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2088

> <Molecular_Formula>
C8H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.073955

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   22.0480  -15.1256    0.0000 C   0  0
   20.8374  -15.8275    0.0000 C   0  0
   22.0414  -13.7283    0.0000 O   0  0
   23.2585  -15.8275    0.0000 O   0  0
   19.6205  -15.1256    0.0000 C   0  0
   18.4100  -15.8275    0.0000 C   0  0
   17.1995  -15.1256    0.0000 C   0  0
   15.9826  -15.8275    0.0000 C   0  0
   14.7720  -15.1256    0.0000 C   0  0
   13.5615  -15.8275    0.0000 O   0  0
   14.7720  -13.7283    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C02656
HMDB00857
CPD-205
LMFA01170051
DB01856

> <Synonyms>
6-Carboxyhexanoate
 Pimelate
 Pimelic acid
 Heptanedioic acid
Pimelic acid
pimelate
LMFA01170051
Pimelic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
6-Carboxyhexanoate

> <Canonical_Smiles>
OC(=O)CCCCCC(=O)O

> <MMDid>
2089

> <Molecular_Formula>
C7H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.07356

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.4100  -14.4437    0.0000 C   0  0
   17.1986  -15.1359    0.0000 C   0  0
   19.6279  -15.1359    0.0000 C   0  0
   18.4037  -13.0462    0.0000 C   0  0
   17.1986  -16.5460    0.0000 C   0  0
   15.9935  -14.4437    0.0000 C   0  0
   19.6279  -16.5460    0.0000 C   0  0
   20.8330  -14.4372    0.0000 O   0  0
   19.6086  -12.3477    0.0000 O   0  0
   17.1921  -12.3540    0.0000 O   0  0
   18.4100  -17.2575    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  7 11  1  0
M  END
> <Source_Id>
C02657
LMPK13010002

> <Synonyms>
6-Methylsalicylate
 6-Methylsalicylic acid
 2-Hydroxy-6-methylbenzoic acid
 6-Methyl-2-hydroxybenzenecarboxylate
LMPK13010002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Methylsalicylate

> <Canonical_Smiles>
Cc1cccc(O)c1C(=O)O

> <MMDid>
2090

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   17.6947  -14.5692    0.0000 C   0  0
   18.9179  -15.2672    0.0000 N   0  0
   16.6116  -15.1972    0.0000 C   0  0
   20.2758  -14.4021    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C02658
HMDB03656

> <Synonyms>
Aldoxime
Acetaldehyde oxime

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aldoxime

> <Canonical_Smiles>
C\C=N\O

> <MMDid>
2091

> <Molecular_Formula>
C2H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.037114

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.1552   -0.0724    0.0000 C   0  0
   -0.1552    0.7517    0.0000 C   0  0
   -0.8690   -0.4862    0.0000 C   0  0
    0.0586   -0.8690    0.0000 C   0  0
    0.5586   -0.4862    0.0000 O   0  0
    0.5586    1.1655    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  3  0
M  END
> <Source_Id>
C02659
2-HYDROXY-2-METHYLPROPANENITRILE
DB02203

> <Synonyms>
Acetone cyanohydrin
 alpha-Hydroxyisobutyronitrile
 2-Hydroxy-2-methylpropanenitrile
 2-Methyllactonitrile
 Acetone cyanhydrin
 2-Hydroxyisobutyronitrile
acetone cyanohydrin
Acetone Cyanohydrin

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Acetone cyanohydrin

> <Canonical_Smiles>
CC(C)(O)C#N

> <MMDid>
2092

> <Molecular_Formula>
C4H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
85.052764

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.2362  -14.4191    0.0000 C   0  0
   17.2362  -15.8278    0.0000 C   0  0
   16.0133  -13.7213    0.0000 C   0  0
   18.4399  -13.7213    0.0000 C   0  0
   16.0133  -16.5384    0.0000 C   0  0
   14.8095  -14.4191    0.0000 C   0  0
   19.6436  -14.4128    0.0000 S   0  0
   14.8095  -15.8278    0.0000 C   0  0
   20.8537  -13.7085    0.0000 C   0  0
   22.0574  -13.0105    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  3  0
  6  8  1  0
M  END
> <Source_Id>
C02660

> <Synonyms>
Benzyl thiocyanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzyl thiocyanate

> <Canonical_Smiles>
N#CSCc1ccccc1

> <MMDid>
2093

> <Molecular_Formula>
C8H7NS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.02992

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   18.5211  -14.4008    0.0000 C   0  0
   19.6924  -15.0230    0.0000 Cl  0  0
   17.2218  -15.0962    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C02661

> <Synonyms>
Bromochloromethane
 Methylene chlorobromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bromochloromethane

> <Canonical_Smiles>
ClCBr

> <MMDid>
2094

> <Molecular_Formula>
CH2BrCl

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.90284031

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   34.6088  -18.6544    0.0000 C   0  0
   34.6088  -20.0566    0.0000 C   0  0
   35.8232  -20.7578    0.0000 C   0  0
   37.0376  -20.0566    0.0000 C   0  0
   37.0376  -18.6544    0.0000 C   0  0
   35.8232  -17.9532    0.0000 C   0  0
   38.2707  -20.7688    0.0000 O   0  0
   38.2707  -17.9422    0.0000 O   0  0
   38.2707  -16.5399    0.0000 C   0  0
   33.3944  -17.9532    0.0000 C   0  0
   32.1970  -18.6448    0.0000 C   0  0
   31.0077  -17.9581    0.0000 C   0  0
   31.0077  -16.5581    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
M  END
> <Source_Id>
C02666

> <Synonyms>
Coniferyl aldehyde
 Coniferaldehyde
 4-Hydroxy-3-methoxycinnamaldehyde
 Ferulaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coniferyl aldehyde

> <Canonical_Smiles>
COc1cc(\C=C\C=O)ccc1O

> <MMDid>
2095

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   21.4096  -13.7466    0.0000 C   0  0  2  0  0  0
   21.4096  -15.0426    0.0000 C   0  0  1  0  0  0
   22.5375  -13.1012    0.0000 O   0  0
   19.9779  -12.8084    0.0000 C   0  0
   22.5375  -15.6934    0.0000 C   0  0  1  0  0  0
   19.9779  -15.8235    0.0000 O   0  0
   23.6601  -13.7466    0.0000 C   0  0
   18.4053  -13.6598    0.0000 O   0  0
   23.6601  -15.0426    0.0000 C   0  0  2  0  0  0
   22.5267  -16.9894    0.0000 O   0  0
   24.7718  -13.0904    0.0000 O   0  0
   24.5711  -15.9645    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C02669

> <Synonyms>
D-Galactono-1,5-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactono-1,5-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2096

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   -0.0138   -0.4414    0.0000 C   0  0  1  0  0  0
   -0.0138    0.3207    0.0000 C   0  0  1  0  0  0
    0.7034   -0.6690    0.0000 C   0  0  2  0  0  0
   -0.8069   -0.6138    0.0000 O   0  0
   -0.6724    0.6931    0.0000 C   0  0  2  0  0  0
    0.7069    0.5517    0.0000 O   0  0
    1.1483   -0.0621    0.0000 C   0  0
    0.9379   -1.3793    0.0000 O   0  0
   -1.2586    0.1069    0.0000 C   0  0
   -0.6759    1.4448    0.0000 O   0  0
    1.8966   -0.0690    0.0000 O   0  0
   -1.9517    0.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  7 11  1  0
  9 12  2  0
  5  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C02670

> <Synonyms>
D-Glucuronolactone
 Glucurone
 Glucofuranurono-6,3-lactone
 D-Glucurono-3,6-lactone
 D-Glucurone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucuronolactone

> <Canonical_Smiles>
OC1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O

> <MMDid>
2097

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
    0.0690    0.5276    0.0000 C   0  0  2  0  0  0
    0.7241    0.9103    0.0000 C   0  0  2  0  0  0
    0.0690   -0.2310    0.0000 C   0  0  2  0  0  0
   -1.2448    0.5241    0.0000 C   0  0
   -0.4207    1.1517    0.0000 C   0  0
    1.3897    0.5310    0.0000 C   0  0  2  0  0  0
    0.7172    1.6793    0.0000 N   0  0
    0.7310   -0.6138    0.0000 C   0  0  2  0  0  0
   -0.5862   -0.6138    0.0000 N   0  0
   -1.2448   -0.2310    0.0000 C   0  0
   -1.9035    0.9000    0.0000 C   0  0
   -0.0345    1.7241    0.0000 C   0  0
    1.3759   -0.2448    0.0000 C   0  0
    2.0552    0.9172    0.0000 C   0  0
    2.0310    0.1586    0.0000 C   0  0
    1.3828    2.0655    0.0000 C   0  0
    1.2552   -1.1414    0.0000 C   0  0
    0.3241   -1.5621    0.0000 O   0  0
   -1.0862   -1.5897    0.0000 C   0  0
   -1.9035   -0.6172    0.0000 C   0  0
   -2.5517    0.5241    0.0000 C   0  0
    2.0552    1.6862    0.0000 C   0  0
    2.6828    0.5345    0.0000 C   0  0
    1.2586   -2.0448    0.0000 O   0  0
    1.9828   -1.3069    0.0000 O   0  0
   -2.5517   -0.2310    0.0000 C   0  0
    0.4759   -2.5828    0.0000 C   0  0
   -3.2034   -0.6034    0.0000 O   0  0
   -3.8517   -0.2276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  8 18  1  1
  9 19  1  0
 10 20  1  0
 11 21  2  0
 14 22  2  0
 15 23  1  0
 17 24  1  0
 17 25  2  0
 20 26  2  0
 24 27  1  0
 26 28  1  0
 28 29  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 22  1  0
 21 26  1  0
M  END
> <Source_Id>
C02673

> <Synonyms>
Desacetoxyvindoline
 16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine
 Deacetoxyvindoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desacetoxyvindoline

> <Canonical_Smiles>
CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]35CCN(CC=C1)[C@@H]25)C(=O)OC

> <MMDid>
2098

> <Molecular_Formula>
C23H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.220558

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   -0.3276    0.2517    0.0000 C   0  0  2  0  0  0
   -0.0897   -0.4655    0.0000 C   0  0  2  0  0  0
    0.2793    0.6897    0.0000 O   0  0
   -1.0379    0.4724    0.0000 C   0  0
    0.6724   -0.4655    0.0000 C   0  0
   -0.5207   -1.0724    0.0000 O   0  0
    0.9000    0.2414    0.0000 C   0  0
   -1.4897   -0.1207    0.0000 O   0  0
    1.6138    0.4690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  7  9  2  0
  5  7  1  0
M  END
> <Source_Id>
C02674

> <Synonyms>
Deoxyribonolactone
 2-Deoxyribonolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyribonolactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)C[C@@H]1O

> <MMDid>
2099

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    5.5792    0.4000    0.0000 C   0  0
    5.5792   -0.4250    0.0000 C   0  0
    6.2954   -0.8375    0.0000 C   0  0
    6.2954    0.8125    0.0000 C   0  0
    7.0074    0.4000    0.0000 C   0  0
    7.0038   -0.4250    0.0000 C   0  0
    7.7165   -0.8405    0.0000 C   0  0
    8.4328   -0.4311    0.0000 C   0  0
    8.4363    0.3939    0.0000 C   0  0
    7.7236    0.8094    0.0000 O   0  0
    9.1455   -0.8466    0.0000 C   0  0
    9.1378   -1.6707    0.0000 C   0  0
    9.8505   -2.0863    0.0000 C   0  0
   10.5667   -1.6768    0.0000 C   0  0
   10.5702   -0.8518    0.0000 C   0  0
    9.8575   -0.4363    0.0000 C   0  0
    7.7130   -1.6655    0.0000 O   0  0
   11.2794   -2.0924    0.0000 O   0  0
   11.9956   -1.6829    0.0000 C   0  0
    6.2973   -1.6625    0.0000 O   0  0
    4.8649    0.8129    0.0000 O   0  0
 10  5  1  0
  8 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
  7 17  2  0
  6  7  1  0
 14 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
  3 20  1  0
  9 10  1  0
  1 21  1  0
M  END
> <Source_Id>
C02675

> <Synonyms>
Dihydrobiochanin A
 2,3-Dihydrobiochanin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrobiochanin A

> <Canonical_Smiles>
COc1ccc(cc1)C2COc3cc(O)cc(O)c3C2=O

> <MMDid>
2100

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   -0.0966   -0.0586    0.0000 Te  0  0
    0.8448    0.4931    0.0000 C   0  0
   -0.7483   -0.4345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C02677

> <Synonyms>
Dimethyl telluride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethyl telluride

> <Canonical_Smiles>
C[Te]C

> <MMDid>
2101

> <Molecular_Formula>
C2H6Te

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
1

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.95097

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    3.5724   -0.1862    0.0000 C   0  0
    2.9241    0.1862    0.0000 C   0  0
    3.5690   -0.9379    0.0000 O   0  0
    4.2207    0.1897    0.0000 O   0  0
    2.2724   -0.1862    0.0000 C   0  0
    1.6241    0.1862    0.0000 C   0  0
    0.9759   -0.1862    0.0000 C   0  0
    0.3241    0.1862    0.0000 C   0  0
   -0.3241   -0.1862    0.0000 C   0  0
   -0.9759    0.1862    0.0000 C   0  0
   -1.6241   -0.1862    0.0000 C   0  0
   -2.2724    0.1862    0.0000 C   0  0
   -2.9241   -0.1862    0.0000 C   0  0
   -3.5724    0.1862    0.0000 C   0  0
   -3.5690    0.9379    0.0000 O   0  0
   -4.2207   -0.1897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C02678
HMDB00623
LMFA01170009

> <Synonyms>
Dodecanedioic acid
Dodecanedioic acid
LMFA01170009

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dodecanedioic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC(=O)O

> <MMDid>
2102

> <Molecular_Formula>
C12H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.15181

$$$$

  SciTegic01210910582D

 50 53  0  0  1  0            999 V2000
    1.6690   -0.0621    0.0000 C   0  0
    2.2931    0.3034    0.0000 C   0  0  1  0  0  0
    1.0448    0.2966    0.0000 C   0  0
    1.6586   -0.7448    0.0000 C   0  0
    2.2966    1.0241    0.0000 C   0  0  1  0  0  0
    3.5586    0.2966    0.0000 C   0  0
    2.2931   -0.4000    0.0000 O   0  0
    0.4276   -0.0655    0.0000 C   0  0  2  0  0  0
    1.0379    1.0172    0.0000 C   0  0
    1.0517   -1.1379    0.0000 C   0  0
    2.9241    1.3862    0.0000 C   0  0  2  0  0  0
    1.6655    1.3828    0.0000 C   0  0
    2.2724    1.7103    0.0000 C   0  0
    3.5483    1.0207    0.0000 C   0  0
    0.4276   -0.7793    0.0000 C   0  0  2  0  0  0
   -0.1897    0.2862    0.0000 C   0  0
    0.3552    0.6379    0.0000 C   0  0
    1.0379   -1.8000    0.0000 O   0  0
    2.9241    2.0897    0.0000 C   0  0  1  0  0  0
   -0.1897   -1.1414    0.0000 C   0  0
   -0.8034   -0.0655    0.0000 C   0  0  1  0  0  0
    3.5379    2.4414    0.0000 C   0  0  1  0  0  0
    2.3172    2.4448    0.0000 C   0  0
   -0.8034   -0.7793    0.0000 C   0  0  2  0  0  0
   -1.4138    0.2862    0.0000 O   0  0
    4.1483    2.0862    0.0000 C   0  0
    3.5414    3.1483    0.0000 O   0  0
   -1.4138   -1.1310    0.0000 O   0  0
    4.7586    2.4379    0.0000 C   0  0
   -2.0241   -0.7759    0.0000 C   0  0
    5.3690    2.0828    0.0000 C   0  0
   -2.6345   -1.1276    0.0000 C   0  0
   -2.0241   -0.0724    0.0000 O   0  0
    5.9793    2.4345    0.0000 C   0  0
    5.3655    1.3759    0.0000 C   0  0
    5.9724    1.7310    0.0000 O   0  0
   -3.2448   -0.7759    0.0000 C   0  0
   -3.8552   -1.1276    0.0000 C   0  0
   -4.4655   -0.7759    0.0000 C   0  0
   -5.0759   -1.1276    0.0000 C   0  0
   -5.6862   -0.7759    0.0000 C   0  0
   -6.2966   -1.1241    0.0000 C   0  0
   -6.2862   -1.8448    0.0000 C   0  0
   -5.7035   -2.1931    0.0000 C   0  0
   -5.0862   -1.8552    0.0000 C   0  0
   -4.4724   -2.2000    0.0000 C   0  0
   -3.8655   -1.8414    0.0000 C   0  0
   -3.2517   -2.1897    0.0000 C   0  0
   -2.6448   -1.8310    0.0000 C   0  0
   -2.0310   -2.1759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  1  6
 24 28  1  1
 26 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  2  0
 31 34  1  0
 31 35  1  0
 31 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C02681

> <Synonyms>
Ecdysone palmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ecdysone palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C(CC[C@]4(C)[C@H](CC[C@@]34O)[C@H](C)[C@H](O)CCC(C)(C)O)[C@@]2(C)C[C@@H]1O

> <MMDid>
2103

> <Molecular_Formula>
C43H74O7

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.543455

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.5207    0.4621    0.0000 C   0  0
   -0.5207   -0.3655    0.0000 C   0  0
    0.1931    0.8793    0.0000 C   0  0
   -1.2448    0.8759    0.0000 C   0  0
   -1.2448   -0.7897    0.0000 N   0  0
    0.1931   -0.7828    0.0000 N   0  0
    0.9103    0.4724    0.0000 N   0  3
   -1.9552    0.4621    0.0000 N   0  0
   -1.9552   -0.3655    0.0000 C   0  0
    0.9103   -0.3517    0.0000 C   0  0
    1.6172    0.8897    0.0000 C   0  0
   -2.6690   -0.7793    0.0000 C   0  0
    1.6241   -0.7586    0.0000 C   0  0
    2.3345    0.4828    0.0000 C   0  0
    2.3379   -0.3448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
  8  9  1  0
 14 15  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C02691
CPD-1826

> <Synonyms>
Heteropyrithiamine
heteropyrithiamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Heteropyrithiamine

> <Canonical_Smiles>
Cc1ncc(C[n+]2ccccc2)c(N)n1

> <MMDid>
2104

> <Molecular_Formula>
C11H13N4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
201.11457

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5448    0.3793    0.0000 C   0  0  2  0  0  0
   -0.5448   -0.3793    0.0000 C   0  0
    0.1069    0.7552    0.0000 O   0  0
   -1.1931    0.7552    0.0000 C   0  0
    0.1069   -0.7621    0.0000 C   0  0
   -1.1966   -0.7517    0.0000 O   0  0
    0.7621    0.3793    0.0000 C   0  0
   -1.1931    1.5035    0.0000 O   0  0
    0.7621   -0.3793    0.0000 C   0  0
    0.1034   -1.5103    0.0000 O   0  0
    1.4138    0.7552    0.0000 O   0  0
    1.4138   -0.7517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C02692

> <Synonyms>
Hexose-1,5-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexose-1,5-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)C(O)C(O)C1O

> <MMDid>
2105

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.7414    0.2172    0.0000 C   0  0
   -0.7414   -0.5414    0.0000 C   0  0
    0.5724    0.2172    0.0000 C   0  0
   -1.3966    0.5931    0.0000 C   0  0
   -0.0828   -0.9207    0.0000 N   0  0
   -1.3966   -0.9241    0.0000 C   0  0
    0.5724   -0.5414    0.0000 C   0  0
    1.1035    0.7483    0.0000 C   0  0
   -2.0483    0.2172    0.0000 C   0  0
   -2.0483   -0.5414    0.0000 C   0  0
    1.8276    0.5552    0.0000 C   0  0
    2.3586    1.0862    0.0000 N   0  0
    2.0207   -0.1690    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C02693
CPD-237

> <Synonyms>
Indole-3-acetamide
indole-3-acetamide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indole-3-acetamide

> <Canonical_Smiles>
NC(=O)Cc1c[nH]c2ccccc12

> <MMDid>
2106

> <Molecular_Formula>
C10H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.079313

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   -0.0586   -0.4724    0.0000 C   0  0
    0.6000   -0.8448    0.0000 C   0  0
   -0.0621    0.2793    0.0000 C   0  0
   -0.7069   -0.8448    0.0000 C   0  0
    0.6000   -1.6035    0.0000 C   0  0
    1.5759   -0.5345    0.0000 N   0  0
   -0.7103    0.6517    0.0000 C   0  0
    0.5897    0.6552    0.0000 O   0  0
   -0.7069   -1.6035    0.0000 C   0  0
   -0.0586   -1.9862    0.0000 C   0  0
    2.2276   -0.9103    0.0000 C   0  0
   -0.7138    1.4034    0.0000 C   0  0  1  0  0  0
    2.2310   -1.6586    0.0000 O   0  0
   -1.3621    1.7759    0.0000 C   0  0
   -0.0655    1.7793    0.0000 N   0  0
   -1.3621    2.5241    0.0000 O   0  0
   -2.0103    1.3966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  1
 14 16  1  0
 14 17  2  0
  9 10  2  0
M  END
> <Source_Id>
C02700

> <Synonyms>
L-Formylkynurenine
 N-Formyl-L-kynurenine
 N-Formylkynurenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Formylkynurenine

> <Canonical_Smiles>
N[C@@H](CC(=O)c1ccccc1NC=O)C(=O)O

> <MMDid>
2107

> <Molecular_Formula>
C11H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.079708

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   -1.2931   -0.1000    0.0000 S   0  0
   -0.5414   -0.1000    0.0000 O   0  0
   -1.2931    0.6483    0.0000 O   0  0
   -2.0448   -0.1000    0.0000 O   0  0
   -1.3000   -0.8517    0.0000 O   0  0
    0.1000    0.2724    0.0000 C   0  0
    0.7517   -0.1000    0.0000 C   0  0  1  0  0  0
    1.4069    0.2724    0.0000 C   0  0
    0.7517   -0.8552    0.0000 N   0  0
    2.0552   -0.1034    0.0000 O   0  0
    1.4069    1.0172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C02703

> <Synonyms>
L-Serine O-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Serine O-sulfate

> <Canonical_Smiles>
N[C@@H](COS(=O)(=O)O)C(=O)O

> <MMDid>
2108

> <Molecular_Formula>
C3H7NO6S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.99941

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.2552   -0.0966    0.0000 S   0  0
    0.4966   -0.0966    0.0000 O   0  0
   -0.2552    0.6552    0.0000 O   0  0
   -1.0035   -0.0966    0.0000 O   0  0
   -0.2552   -0.8448    0.0000 O   0  0
    1.2759    0.4759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
M  END
> <Source_Id>
C02704

> <Synonyms>
Monomethyl sulfate
 Methyl sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monomethyl sulfate

> <Canonical_Smiles>
COS(=O)(=O)O

> <MMDid>
2109

> <Molecular_Formula>
CH4O4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.983031

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.4552    0.0379    0.0000 C   0  0
    0.2586    0.4483    0.0000 N   0  0
   -0.4552   -0.7931    0.0000 C   0  0
   -1.1690    0.4483    0.0000 C   0  0
    0.9759    0.0414    0.0000 O   0  0
   -1.1690   -1.2103    0.0000 C   0  0
   -1.8897    0.0379    0.0000 C   0  0
    1.6931    0.4517    0.0000 C   0  0
   -1.8897   -0.7931    0.0000 C   0  0
    2.4103    0.0448    0.0000 C   0  0
    1.6897    1.2828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
  7  9  2  0
M  END
> <Source_Id>
C02709

> <Synonyms>
N-(Acetyloxy)benzenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(Acetyloxy)benzenamine

> <Canonical_Smiles>
CC(=O)ONc1ccccc1

> <MMDid>
2110

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
    0.0000    0.2759    0.0000 C   0  0  2  0  0  0
   -0.7138    0.6862    0.0000 C   0  0
    0.0000   -0.5483    0.0000 N   0  0
    0.7138    0.6862    0.0000 C   0  0
   -1.4276    0.2759    0.0000 C   0  0
    0.7138   -0.9621    0.0000 C   0  0
    1.4276    0.2759    0.0000 O   0  0
    0.7138    1.5138    0.0000 O   0  0
   -2.1448    0.6862    0.0000 C   0  0
   -1.4276   -0.5483    0.0000 C   0  0
    0.7138   -1.7862    0.0000 C   0  0
    1.4276   -0.5483    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C02710

> <Synonyms>
N-Acetyl-L-leucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-L-leucine

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)C)C(=O)O

> <MMDid>
2111

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.3448   -0.0276    0.0000 C   0  0
   -0.3690   -0.4483    0.0000 C   0  0
    0.3448    0.7931    0.0000 C   0  0
    1.1862   -0.5345    0.0000 N   0  0
   -1.0690   -0.0276    0.0000 C   0  0
   -0.3690   -1.2586    0.0000 O   0  0
   -0.3690    1.1931    0.0000 O   0  0
    1.0448    1.1966    0.0000 O   0  0
    1.8828   -0.9379    0.0000 C   0  0
   -1.0690    0.7931    0.0000 C   0  0
   -1.7759   -0.4345    0.0000 O   0  0
    1.8793   -1.7517    0.0000 C   0  0
    2.5862   -0.5345    0.0000 O   0  0
   -1.7724    1.1931    0.0000 C   0  0
   -2.4793    0.7931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C02711
CPD-3604
N-ACETYL-D-GLUCOSAMINE
N-ACETYL-D-MANNOSAMINE
DB03109
DB03567
DB03740

> <Synonyms>
N-Acetylhexosamine
N-acetyl-D-galactosamine
N-acetyl-D-glucosamine
N-acetylmannosamine
N-Acetyl-D-Allosamine
N-Acetyl-2-Deoxy-2-Amino-Galactose
2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
N-Acetylhexosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(O)C1O

> <MMDid>
2112

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.5966    0.2069    0.0000 C   0  0
    0.5966   -0.6172    0.0000 N   0  0
    1.3103    0.6172    0.0000 C   0  0
   -0.1207    0.6172    0.0000 C   0  0
   -0.1207   -1.0310    0.0000 C   0  0
    2.0241    0.2069    0.0000 O   0  0
    1.3103    1.4448    0.0000 O   0  0
   -0.8345    0.2069    0.0000 C   0  0
   -0.1207   -1.8552    0.0000 C   0  0
   -0.8345   -0.6172    0.0000 O   0  0
   -1.5483    0.6172    0.0000 S   0  0
   -2.2621    0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C02712
DB01646

> <Synonyms>
N-Acetylmethionine
N-Acetylmethionine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-Acetylmethionine

> <Canonical_Smiles>
CSCCC(NC(=O)C)C(=O)O

> <MMDid>
2113

> <Molecular_Formula>
C7H13NO3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.061615

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
    0.0000    0.1241    0.0000 C   0  0  2  0  0  0
    0.6966    0.5276    0.0000 C   0  0  2  0  0  0
   -0.6862    0.5276    0.0000 C   0  0  1  0  0  0
    0.0034   -0.6724    0.0000 O   0  0
    0.6966    1.3276    0.0000 C   0  0  3  0  0  0
    1.3103   -0.0759    0.0000 N   0  0
   -0.6862    1.3276    0.0000 C   0  0  2  0  0  0
   -1.3759    0.1241    0.0000 O   0  0
   -0.4310   -1.3759    0.0000 C   0  0  1  0  0  0
    0.0000    1.7310    0.0000 O   0  0
    1.3931    1.7310    0.0000 O   0  0
    2.1000   -0.5069    0.0000 C   0  0
   -1.3759    1.7310    0.0000 C   0  0
   -1.2552   -1.3517    0.0000 C   0  0
   -0.0379   -2.1034    0.0000 C   0  0
    2.8724   -0.1103    0.0000 C   0  0
    2.1034   -1.4862    0.0000 O   0  0
   -1.9862    1.2069    0.0000 O   0  0
   -1.6448   -0.6241    0.0000 O   0  0
   -1.6897   -2.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  4
  6 12  1  0
  7 13  1  1
  9 14  1  0
  9 15  1  6
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
  7 10  1  0
M  END
> <Source_Id>
C02713

> <Synonyms>
N-Acetylmuramate
 N-Acetylmuramic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylmuramate

> <Canonical_Smiles>
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C)C(=O)O

> <MMDid>
2114

> <Molecular_Formula>
C11H19NO8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.111069

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.1552    0.0931    0.0000 C   0  0
    0.8828   -0.3103    0.0000 N   0  0
   -0.5552   -0.3310    0.0000 C   0  0
    1.5966    0.1172    0.0000 C   0  0
   -1.2759    0.0724    0.0000 C   0  0
    2.3207   -0.2897    0.0000 C   0  0
    1.5828    0.9448    0.0000 O   0  0
   -1.9862   -0.3517    0.0000 C   0  0
   -2.7172    0.0552    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C02714
HMDB02064

> <Synonyms>
N-Acetylputrescine
N-Acetylputrescine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylputrescine

> <Canonical_Smiles>
CC(=O)NCCCCN

> <MMDid>
2115

> <Molecular_Formula>
C6H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.110613

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    1.1759    1.4241    0.0000 C   0  0
    1.8793    1.8379    0.0000 C   0  0
    0.4690    1.8310    0.0000 C   0  0
    1.1897    0.6172    0.0000 C   0  0
    1.8759    2.6586    0.0000 C   0  0
    0.4621    2.6517    0.0000 C   0  0
    0.4862    0.2034    0.0000 C   0  0
    1.1724    3.0655    0.0000 C   0  0
    2.5862    3.0655    0.0000 O   0  0
    0.4931   -0.6069    0.0000 C   0  0
    1.1690    3.8793    0.0000 O   0  0
    2.5897    3.8862    0.0000 C   0  0
   -0.4862   -1.0828    0.0000 N   0  0
    1.2000   -1.0035    0.0000 O   0  0
   -1.1897   -0.6828    0.0000 C   0  0
   -1.8862   -1.0862    0.0000 C   0  0
   -1.8862   -1.9035    0.0000 C   0  0
   -2.5897   -2.3034    0.0000 C   0  0
   -1.1724   -2.3034    0.0000 C   0  0
   -2.5897   -3.1241    0.0000 C   0  0
   -1.1724   -3.1241    0.0000 C   0  0
   -1.8862   -3.5448    0.0000 C   0  0
   -1.8862   -4.3552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
  6  8  1  0
 21 22  1  0
M  END
> <Source_Id>
C02717

> <Synonyms>
N-Feruloyltyramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Feruloyltyramine

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O

> <MMDid>
2116

> <Molecular_Formula>
C18H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.131409

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   19.1776  -13.7513    0.0000 C   0  0
   20.3878  -14.4530    0.0000 C   0  0
   17.7574  -14.4530    0.0000 N   0  0
   20.3878  -15.9897    0.0000 O   0  0
   21.5980  -13.7450    0.0000 O   0  0
   16.6108  -13.7513    0.0000 C   0  0
   15.4006  -14.4530    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  2  0
M  END
> <Source_Id>
C02718
N-FORMIMINO-GLYCINE

> <Synonyms>
N-Formiminoglycine
 Formiminoglycine
 N-Formimidoylglycine
N-formimino-glycine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Formiminoglycine

> <Canonical_Smiles>
OC(=O)CNC=N

> <MMDid>
2117

> <Molecular_Formula>
C3H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.042928

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.3965  -14.4363    0.0000 C   0  0
   17.1947  -15.1268    0.0000 C   0  0
   19.6178  -15.1268    0.0000 C   0  0
   18.3902  -13.1124    0.0000 N   0  0
   17.1947  -16.5333    0.0000 C   0  0
   19.6178  -16.5333    0.0000 C   0  0
   19.5922  -12.3456    0.0000 O   0  0
   18.3965  -17.2493    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C02720
HYDROXYAMINOBENZENE

> <Synonyms>
Hydroxylaminobenzene
 (Hydroxyamino)benzene
hydroxyaminobenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxylaminobenzene

> <Canonical_Smiles>
ONc1ccccc1

> <MMDid>
2118

> <Molecular_Formula>
C6H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.052764

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   17.7983  -14.5717    0.0000 C   0  0  1  0  0  0
   19.0757  -14.1378    0.0000 C   0  0
   17.7861  -16.0196    0.0000 N   0  0
   16.6797  -13.8198    0.0000 C   0  0
   20.1575  -14.9077    0.0000 O   0  0
   19.0757  -12.8114    0.0000 O   0  0
   19.2773  -16.9181    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C02721

> <Synonyms>
N-Methyl-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-L-alanine

> <Canonical_Smiles>
CN[C@@H](C)C(=O)O

> <MMDid>
2119

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.7745  -15.0635    0.0000 C   0  0
   18.6413  -15.7203    0.0000 C   0  0
   20.9077  -15.7203    0.0000 N   0  0
   19.7745  -13.7555    0.0000 O   0  0
   17.5022  -15.0635    0.0000 C   0  0
   22.4019  -14.5387    0.0000 C   0  0
   16.3691  -15.7203    0.0000 C   0  0
   15.2359  -15.0635    0.0000 C   0  0
   14.0968  -15.7203    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C02722
N-METHYLHEXANAMIDE

> <Synonyms>
N-Methylhexanamide
N-methylhexanamide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Methylhexanamide

> <Canonical_Smiles>
CCCCCC(=O)NC

> <MMDid>
2120

> <Molecular_Formula>
C7H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.115364

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   23.1456  -21.0832    0.0000 C   0  0
   24.2836  -20.4267    0.0000 C   0  0
   22.0135  -20.4267    0.0000 C   0  0
   25.4158  -21.0832    0.0000 C   0  0
   20.4721  -21.2758    0.0000 N   0  0
   26.5479  -20.4267    0.0000 N   0  0
   19.2708  -20.5562    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C02723
HMDB03661

> <Synonyms>
N-Methylputrescine
N-Methylputrescine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Methylputrescine

> <Canonical_Smiles>
CNCCCCN

> <MMDid>
2121

> <Molecular_Formula>
C5H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.115698

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.0034   -0.5966    0.0000 N   0  3
   -0.7138   -0.1759    0.0000 C   0  0
    0.7172   -0.1759    0.0000 C   0  0
   -0.0034   -1.4207    0.0000 C   0  0
   -0.7138    0.6517    0.0000 C   0  0
    0.7172    0.6517    0.0000 C   0  0
   -0.0034    1.0621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C02724

> <Synonyms>
N-Methylpyridinium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylpyridinium

> <Canonical_Smiles>
C[n+]1ccccc1

> <MMDid>
2122

> <Molecular_Formula>
C6H8N

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
94.066223

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
   22.4264  -13.4068    0.0000 C   0  0
   23.0045  -14.5688    0.0000 C   0  0
   23.3798  -13.8181    0.0000 C   0  0
   21.1273  -13.4068    0.0000 O   0  0
   21.7529  -14.2351    0.0000 O   0  0
   24.6015  -13.8836    0.0000 C   0  0
   24.8459  -13.1505    0.0000 C   0  0
   23.7136  -12.5665    0.0000 N   0  0
   21.1273  -12.1136    0.0000 C   0  0
   20.2394  -16.1004    0.0000 C   0  0  1  0  0  0
   25.5430  -14.3663    0.0000 C   0  0
   24.2619  -15.1231    0.0000 O   0  0
   24.7863  -11.4223    0.0000 C   0  0
   20.4300  -10.8980    0.0000 O   0  0
   20.1856  -11.6250    0.0000 C   0  0
   19.8400  -17.3400    0.0000 C   0  0  1  0  0  0
   19.1845  -15.3436    0.0000 O   0  0
   26.1807  -13.2459    0.0000 N   0  0
   24.4048  -10.1828    0.0000 C   0  0
   26.0437  -11.7144    0.0000 O   0  0
   18.9700  -11.5654    0.0000 C   0  0
   18.5946  -12.3163    0.0000 C   0  0
   19.2501  -12.8094    0.0000 N   0  0
   18.5350  -17.3400    0.0000 C   0  0  1  0  0  0
   20.6028  -18.3888    0.0000 O   0  0
   18.1417  -16.1004    0.0000 C   0  0  1  0  0  0
   18.0105  -11.1543    0.0000 C   0  0
   19.3633  -10.3437    0.0000 C   0  0
   17.3044  -12.5384    0.0000 O   0  0
   16.5847  -19.0340    0.0000 O   0  0
   17.0481  -15.6253    0.0000 C   0  0
   16.9542  -11.5878    0.0000 O   0  0
   20.6566   -9.8610    0.0000 N   0  0
   15.0071  -17.9300    0.0000 C   0  0
   16.1527  -16.4194    0.0000 O   0  0
   14.3097  -16.7142    0.0000 O   0  0
   14.0655  -17.4473    0.0000 C   0  0
   12.8439  -17.3816    0.0000 C   0  0
   12.4683  -18.1326    0.0000 C   0  0
   13.7080  -18.7464    0.0000 N   0  0
   11.8903  -16.9705    0.0000 C   0  0
   12.8320  -19.0086    0.0000 C   0  0
   11.1692  -18.1326    0.0000 O   0  0
   10.7104  -17.2923    0.0000 O   0  0
   11.7593  -19.6701    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 15 22  1  0
 15 23  1  0
 16 24  1  0
 16 25  1  6
 17 26  1  0
 21 27  1  0
 21 28  1  0
 22 29  1  0
 24 30  1  6
 26 31  1  1
 27 32  1  0
 28 33  1  0
 30 34  1  0
 31 35  1  0
 34 36  1  0
 34 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  1  0
 38 42  1  0
 39 43  1  0
 41 44  1  0
 42 45  1  0
  7 11  1  0
 22 27  1  0
 24 26  1  0
 39 41  1  0
M  END
> <Source_Id>
C02725

> <Synonyms>
N3'-Acetylneomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N3'-Acetylneomycin

> <Canonical_Smiles>
CC(=O)NC1CC(N)C(O)C(O[C@@H]2O[C@H](CO)[C@@H](OC3OC(CN)C(O)C(O)C3N)[C@H]2O)C1OC4OC(CN)C(O)C(O)C4N

> <MMDid>
2123

> <Molecular_Formula>
C25H48N6O14

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.322854

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   13.9286  -14.8009    0.0000 P   0  0
   15.8567  -14.8009    0.0000 N   0  0
   12.6552  -14.7813    0.0000 O   0  0
   13.9420  -13.4650    0.0000 O   0  0
   13.9286  -16.1680    0.0000 O   0  0
   17.0414  -14.1140    0.0000 C   0  0
   18.2260  -14.8009    0.0000 C   0  0
   19.4168  -14.1140    0.0000 C   0  0
   20.6014  -14.8009    0.0000 C   0  0
   21.7922  -14.1140    0.0000 N   0  0
   23.0468  -14.8009    0.0000 C   0  0
   24.2313  -14.1140    0.0000 N   0  0
   23.0468  -16.1680    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C02726

> <Synonyms>
N4-Phosphoagmatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-Phosphoagmatine

> <Canonical_Smiles>
NC(=N)NCCCCNP(=O)(O)O

> <MMDid>
2124

> <Molecular_Formula>
C5H15N4O3P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.088178

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    9.6600  -41.0900    0.0000 C   0  0
   10.8724  -41.7900    0.0000 C   0  0
   12.0849  -41.0900    0.0000 N   0  0
   13.2973  -41.7900    0.0000 C   0  0
   14.5097  -41.0900    0.0000 C   0  0
   15.7222  -41.7900    0.0000 C   0  0
   16.9346  -41.0900    0.0000 C   0  0
   18.1470  -41.7900    0.0000 C   0  0  1  0  0  0
   19.3595  -41.0900    0.0000 C   0  0
   20.5719  -41.7900    0.0000 O   0  0
   10.8724  -43.1898    0.0000 O   0  0
   19.3595  -39.6903    0.0000 O   0  0
   18.1470  -43.1899    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  2  0
  9 12  2  0
  8 13  1  1
M  END
> <Source_Id>
C02727
HMDB00206

> <Synonyms>
N6-Acetyl-L-lysine
N6-Acetyl-L-lysine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N6-Acetyl-L-lysine

> <Canonical_Smiles>
CC(=O)NCCCC[C@H](N)C(=O)O

> <MMDid>
2125

> <Molecular_Formula>
C8H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.116093

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   20.9791  -14.9964    0.0000 C   0  0  1  0  0  0
   19.8992  -14.2562    0.0000 C   0  0
   22.2166  -14.5595    0.0000 C   0  0
   21.0275  -16.3674    0.0000 N   0  0
   18.6494  -14.7052    0.0000 C   0  0
   23.2965  -15.3239    0.0000 O   0  0
   22.2166  -13.2613    0.0000 O   0  0
   17.8061  -13.6920    0.0000 C   0  0
   16.5929  -14.1288    0.0000 C   0  0
   15.5830  -13.2977    0.0000 N   0  0
   14.1894  -13.8917    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C02728
HMDB02038

> <Synonyms>
N6-Methyl-L-lysine
N(6)-Methyllysine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N6-Methyl-L-lysine

> <Canonical_Smiles>
CNCCCC[C@H](N)C(=O)O

> <MMDid>
2126

> <Molecular_Formula>
C7H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.121178

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   17.2179  -15.1263    0.0000 C   0  0
   17.2179  -13.7149    0.0000 C   0  0
   18.4304  -15.8194    0.0000 C   0  0
   15.9925  -15.8385    0.0000 C   0  0
   15.9925  -13.0158    0.0000 C   0  0
   18.4241  -13.0158    0.0000 C   0  0
   18.4241  -17.2179    0.0000 C   0  0
   19.6300  -15.1200    0.0000 O   0  0
   14.7864  -15.1263    0.0000 C   0  0
   14.7864  -13.7149    0.0000 C   0  0
   19.6300  -13.7149    0.0000 O   0  0
   18.4175  -11.6170    0.0000 O   0  0
   19.6366  -17.9173    0.0000 C   0  0
   20.8427  -17.2179    0.0000 C   0  0
   22.0487  -17.9236    0.0000 O   0  0
   20.8427  -15.8257    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  9 10  1  0
M  END
> <Source_Id>
C02730
O-SUCCINYLBENZOATE
DB02251

> <Synonyms>
2-Succinylbenzoate
 o-Succinylbenzoate
 Succinylbenzoate
o-succinylbenzoate
O-Succinylbenzoate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-Succinylbenzoate

> <Canonical_Smiles>
OC(=O)CCC(=O)c1ccccc1C(=O)O

> <MMDid>
2127

> <Molecular_Formula>
C11H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.052825

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000   -0.2690    0.0000 C   0  0
    0.0000    0.4793    0.0000 O   0  0
   -0.6483   -0.6448    0.0000 C   0  0
    0.6586   -0.6448    0.0000 C   0  0
   -0.0069    1.2310    0.0000 P   0  0
   -0.6483   -1.4034    0.0000 C   0  0
    0.6586   -1.4034    0.0000 C   0  0
   -0.0069    1.9793    0.0000 O   0  0
   -0.7552    1.2276    0.0000 O   0  0
    0.7448    1.2345    0.0000 O   0  0
    0.0000   -1.7862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 11  1  0
M  END
> <Source_Id>
C02734
PHENOL-PHOSPHATE
DB03298

> <Synonyms>
Phenolic phosphate
 Phenylphosphate
phenol-phosphate
Phenylphosphate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phenolic phosphate

> <Canonical_Smiles>
OP(=O)(O)Oc1ccccc1

> <MMDid>
2128

> <Molecular_Formula>
C6H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.008197

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.8166  -14.4127    0.0000 C   0  0
   17.8166  -13.0224    0.0000 C   0  0
   16.6121  -15.1111    0.0000 C   0  0
   19.0402  -15.1111    0.0000 C   0  0
   19.0209  -12.3242    0.0000 C   0  0
   16.6056  -12.3305    0.0000 O   0  0
   16.6121  -16.5205    0.0000 C   0  0
   19.0402  -16.5205    0.0000 C   0  0
   20.2254  -13.0161    0.0000 N   0  0
   17.8166  -17.2315    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
M  END
> <Source_Id>
C02735
HMDB01065
PHENYLETHANOLAMINE

> <Synonyms>
Phenylethanolamine
 2-Amino-1-phenylethanol
Phenylethanolamine
phenylethanolamine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylethanolamine

> <Canonical_Smiles>
NCC(O)c1ccccc1

> <MMDid>
2129

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
    2.7690    0.2897    0.0000 C   0  0
    3.4828    0.0586    0.0000 N   0  0
    2.7724    1.0414    0.0000 C   0  0
    2.1138   -0.0862    0.0000 N   0  0
    3.0069   -1.2000    0.0000 C   0  0
    3.9207    0.6655    0.0000 C   0  0
    2.1207    1.4241    0.0000 C   0  0
    3.4862    1.2655    0.0000 N   0  0
    1.4517    0.2966    0.0000 C   0  0
    2.3862   -0.7517    0.0000 O   0  0
    2.7793   -1.9035    0.0000 C   0  0  1  0  0  0
    1.4517    1.0724    0.0000 N   0  0
    2.1241    2.1759    0.0000 N   0  0
    1.7793   -1.1862    0.0000 C   0  0  1  0  0  0
    2.0172   -1.9035    0.0000 C   0  0  1  0  0  0
    3.2241   -2.5069    0.0000 O   0  0
    0.3793    1.5000    0.0000 C   0  0
    1.0655   -0.9655    0.0000 C   0  0
    1.5862   -2.5138    0.0000 O   0  0
   -0.2310    1.9379    0.0000 O   0  0
    0.1483    0.7828    0.0000 C   0  0  1  0  0  0
    0.3172   -0.9655    0.0000 O   0  0
   -0.8310    1.5000    0.0000 C   0  0  1  0  0  0
   -0.6034    0.7828    0.0000 C   0  0  1  0  0  0
    0.5897    0.1759    0.0000 O   0  0
   -0.4345   -0.9655    0.0000 P   0  0
   -1.5448    1.7345    0.0000 C   0  0
   -1.0483    0.1793    0.0000 O   0  0
   -1.1828   -0.9655    0.0000 O   0  0
   -0.4345   -1.7172    0.0000 O   0  0
   -0.4345   -0.2172    0.0000 O   0  0
   -2.2966    1.7379    0.0000 O   0  0
   -1.9345   -0.9655    0.0000 P   0  0
   -3.0483    1.7379    0.0000 P   0  0
   -2.6828   -0.9655    0.0000 O   0  0
   -1.9345   -1.7172    0.0000 O   0  0
   -1.9345   -0.2172    0.0000 O   0  0
   -3.7966    1.7379    0.0000 O   0  0
   -3.0483    2.4862    0.0000 O   0  0
   -3.0483    0.9862    0.0000 O   0  0
   -3.4379   -0.9655    0.0000 P   0  0
   -4.1897   -0.9655    0.0000 O   0  0
   -3.4414   -1.7172    0.0000 O   0  0
   -3.4379   -0.2172    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  1
 15 19  1  6
 17 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  1  0
 23 27  1  1
 24 28  1  6
 26 29  1  0
 26 30  1  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  2  0
 34 38  1  0
 34 39  1  0
 34 40  2  0
 35 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
  6  8  2  0
  9 12  1  0
 14 15  1  0
 23 24  1  0
M  END
> <Source_Id>
C02739

> <Synonyms>
1-(5-Phospho-D-ribosyl)-ATP
 Phosphoribosyl-ATP
 N1-(5-Phospho-D-ribosyl)-ATP
 1-(5-Phosphoribosyl)-ATP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(5-Phospho-D-ribosyl)-ATP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)(O)O)N2C=Nc3c(ncn3C4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)C2=N

> <MMDid>
2130

> <Molecular_Formula>
C15H25N5O20P4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.004343

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   17.6832  -16.8574    0.0000 C   0  0
   17.6832  -15.4531    0.0000 C   0  0
   18.8769  -14.7509    0.0000 C   0  0
   20.1409  -15.4531    0.0000 C   0  0
   20.1409  -16.8574    0.0000 C   0  0
   18.8769  -17.5596    0.0000 C   0  0
   21.4750  -15.0317    0.0000 S   0  0
   22.2475  -16.1552    0.0000 C   0  0
   21.4750  -17.2788    0.0000 N   0  0
   23.6519  -16.1552    0.0000 C   0  0
   24.4847  -17.3013    0.0000 N   0  0
   25.8321  -16.8635    0.0000 C   0  0  2  0  0  0
   25.8320  -15.4468    0.0000 C   0  0
   24.4846  -15.0090    0.0000 S   0  0
   16.4954  -14.7738    0.0000 O   0  0
   26.9664  -17.6876    0.0000 C   0  0
   28.2234  -17.1282    0.0000 O   0  0
   26.8177  -19.1037    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  2 15  1  0
 12 16  1  6
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C02740

> <Synonyms>
Photinus luciferin
 (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4- carboxylic acid
 (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Photinus luciferin

> <Canonical_Smiles>
OC(=O)[C@H]1CSC(=N1)c2nc3ccc(O)cc3s2

> <MMDid>
2131

> <Molecular_Formula>
C11H8N2O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.997635

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   23.2971  -14.2133    0.0000 C   0  0
   24.5823  -14.6356    0.0000 N   0  0
   23.3034  -12.8598    0.0000 C   0  0
   22.1112  -14.8902    0.0000 N   0  0
   23.7256  -16.8957    0.0000 C   0  0  2  0  0  0
   25.3710  -13.5367    0.0000 C   0  0
   22.1299  -12.1707    0.0000 C   0  0
   24.5887  -12.4563    0.0000 N   0  0
   20.9253  -14.2072    0.0000 C   0  0
   22.6080  -16.0885    0.0000 O   0  0
   23.3158  -18.1622    0.0000 C   0  0  1  0  0  0
   20.9253  -12.8040    0.0000 N   0  0
   22.1361  -10.8170    0.0000 N   0  0
   21.5152  -16.8770    0.0000 C   0  0  1  0  0  0
   21.9436  -18.1622    0.0000 C   0  0  1  0  0  0
   24.1167  -19.1089    0.0000 O   0  0
   18.9944  -12.0341    0.0000 C   0  0  1  0  0  0
   20.2299  -16.4798    0.0000 C   0  0
   21.1675  -19.1213    0.0000 O   0  0
   17.8953  -11.2456    0.0000 O   0  0
   18.5782  -13.3255    0.0000 C   0  0  1  0  0  0
   18.8764  -16.4798    0.0000 O   0  0
   16.8088  -12.0341    0.0000 C   0  0  1  0  0  0
   17.2186  -13.3255    0.0000 C   0  0  1  0  0  0
   19.3030  -14.2782    0.0000 O   0  0
   17.5290  -16.4798    0.0000 P   0  0
   15.5296  -11.6118    0.0000 C   0  0
   16.4238  -14.2782    0.0000 O   0  0
   16.1755  -16.4798    0.0000 O   0  0
   17.5290  -17.8270    0.0000 O   0  0
   17.5290  -15.1261    0.0000 O   0  0
   14.1761  -11.6057    0.0000 O   0  0
   12.8226  -11.6057    0.0000 P   0  0
   11.4752  -11.6057    0.0000 O   0  0
   12.8226  -10.2583    0.0000 O   0  0
   12.8226  -12.9592    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  6
 17 12  1  6
 14 18  1  1
 15 19  1  6
 17 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  1  0
 23 27  1  1
 24 28  1  6
 26 29  1  0
 26 30  1  0
 26 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
  6  8  2  0
  9 12  1  0
 14 15  1  0
 23 24  1  0
M  END
> <Source_Id>
C02741

> <Synonyms>
Phosphoribosyl-AMP
 N1-(5-Phospho-D-ribosyl)-AMP
 1-(5-Phosphoribosyl)-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phosphoribosyl-AMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(=O)(O)O)N2C=Nc3c(ncn3[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)C2=N

> <MMDid>
2132

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910582D

 36 36  0  0  0  0            999 V2000
   -1.9690   -0.4345    0.0000 C   0  0  2  0  0  0
   -2.4828   -0.1414    0.0000 O   0  0
   -1.9690   -1.0241    0.0000 C   0  0  1  0  0  0
   -1.4621   -0.1414    0.0000 O   0  0
   -2.9862   -0.4345    0.0000 C   0  0  1  0  0  0
   -2.4828   -1.3138    0.0000 C   0  0  2  0  0  0
   -1.4621   -1.3138    0.0000 O   0  0
   -1.4621    0.4414    0.0000 C   0  0
   -2.9862   -1.0241    0.0000 C   0  0  1  0  0  0
   -3.4897   -0.1414    0.0000 C   0  0
   -2.4828   -1.9000    0.0000 O   0  0
   -0.9517    0.7345    0.0000 C   0  0  1  0  0  0
   -3.4897   -1.3138    0.0000 O   0  0
   -3.9379   -0.5207    0.0000 O   0  0
   -0.4483    0.4414    0.0000 C   0  0  1  0  0  0
   -0.9517    1.3207    0.0000 N   0  0
   -4.5310   -0.5172    0.0000 S   0  0
    0.0621    0.7345    0.0000 C   0  0
   -0.4483   -0.1414    0.0000 O   0  0
   -4.5310    0.0655    0.0000 O   0  0
   -5.1138   -0.5172    0.0000 O   0  0
   -4.5310   -1.1035    0.0000 O   0  0
    0.5690    0.4414    0.0000 C   0  0
    1.0759    0.7345    0.0000 C   0  0
    1.5828    0.4414    0.0000 C   0  0
    2.0897    0.7345    0.0000 C   0  0
    2.6000    0.4414    0.0000 C   0  0
    3.1034    0.7345    0.0000 C   0  0
    3.6103    0.4414    0.0000 C   0  0
    4.1138    0.7345    0.0000 C   0  0
    4.6276    0.4414    0.0000 C   0  0
    5.1345    0.7345    0.0000 C   0  0
    5.6379    0.4414    0.0000 C   0  0
    6.1448    0.7345    0.0000 C   0  0
    6.6552    0.4414    0.0000 C   0  0
    7.1621    0.7379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  1
 10 14  1  0
 12 15  1  0
 12 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  1
 17 20  1  0
 17 21  2  0
 17 22  2  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  6  9  1  0
M  END
> <Source_Id>
C02744

> <Synonyms>
Psychosine sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psychosine sulfate

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2133

> <Molecular_Formula>
C24H47NO10S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.29207

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   19.0101  -13.7295    0.0000 C   0  0
   16.6402  -13.7295    0.0000 C   0  0
   19.0101  -15.0981    0.0000 C   0  0
   20.1856  -13.0577    0.0000 C   0  0
   18.3197  -12.5478    0.0000 C   0  0
   16.6402  -15.0981    0.0000 C   0  0
   15.4585  -13.0516    0.0000 C   0  0
   17.8282  -15.7823    0.0000 O   0  0
   20.2044  -15.7823    0.0000 C   0  0
   21.3924  -13.7170    0.0000 C   0  0  1  0  0  0
   20.1919  -11.6832    0.0000 O   0  0
   15.4585  -15.7884    0.0000 C   0  0
   14.2828  -13.7295    0.0000 C   0  0
   15.4522  -11.7018    0.0000 O   0  0
   21.3987  -15.1042    0.0000 C   0  0
   22.5618  -13.0392    0.0000 C   0  0
   14.2828  -15.0981    0.0000 C   0  0
   15.4522  -17.1382    0.0000 C   0  0
   13.1135  -13.0516    0.0000 C   0  0
   22.5743  -15.7759    0.0000 O   0  0
   23.7312  -13.7109    0.0000 C   0  0
   22.5555  -11.6832    0.0000 O   0  0
   13.1072  -15.7698    0.0000 O   0  0
   14.3466  -17.8163    0.0000 C   0  0
   16.6216  -17.8224    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  9 15  2  0
 10 16  1  6
 12 17  2  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
  6  8  1  0
 10 15  1  0
 13 17  1  0
M  END
> <Source_Id>
C02747

> <Synonyms>
Reduced-(S)-usnate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Reduced-(S)-usnate

> <Canonical_Smiles>
CC(=O)[C@@H]1C(=CC2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O)O

> <MMDid>
2134

> <Molecular_Formula>
C18H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.105255

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   19.6721  -15.1133    0.0000 C   0  0
   19.6401  -16.5805    0.0000 C   0  0
   20.8829  -14.4021    0.0000 C   0  0
   18.4613  -14.4277    0.0000 C   0  0
   20.8957  -17.2146    0.0000 C   0  0
   22.1067  -15.1070    0.0000 C   0  0
   18.4548  -13.0311    0.0000 C   0  0
   22.1195  -16.3947    0.0000 C   0  0
   20.9594  -18.5349    0.0000 O   0  0
   23.3110  -14.4021    0.0000 O   0  0
   17.2440  -12.3393    0.0000 C   0  0
   23.3175  -17.2211    0.0000 O   0  0
   19.6786  -19.2268    0.0000 C   0  0
   24.5155  -15.0942    0.0000 C   0  0
   16.0332  -13.0377    0.0000 O   0  0
   17.2440  -11.0890    0.0000 O   0  0
   14.8287  -12.3393    0.0000 C   0  0
   13.6179  -13.0377    0.0000 C   0  0
   14.8287  -10.9490    0.0000 C   0  0
   13.6242  -14.4343    0.0000 O   0  0
   12.4134  -12.3393    0.0000 O   0  0
   13.6179  -10.2571    0.0000 O   0  0
   16.0332  -10.2571    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
  6  8  1  0
M  END
> <Source_Id>
C02750

> <Synonyms>
Sinapoyltartronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapoyltartronate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)OC(C(=O)O)C(=O)O)cc(OC)c1O

> <MMDid>
2135

> <Molecular_Formula>
C14H14O9

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.063785

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.4037  -14.0684    0.0000 C   0  0
   17.2005  -14.7661    0.0000 C   0  0
   19.6260  -14.7661    0.0000 C   0  0
   18.4037  -12.6796    0.0000 O   0  0
   17.2005  -16.1739    0.0000 C   0  0
   19.6260  -16.1739    0.0000 C   0  0
   18.4037  -16.8844    0.0000 O   0  0
   16.0608  -16.8651    0.0000 C   0  0
   20.8355  -16.8651    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  2  0
  6  7  1  0
M  END
> <Source_Id>
C02752
TRIACETATE-LACTONE
CPD-6862

> <Synonyms>
Triacetate lactone
 4-Hydroxy-6-methyl-2-pyrone
triacetate lactone
triacetic acid lactone

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Triacetate lactone

> <Canonical_Smiles>
CC1=CC(=CC(=O)O1)O

> <MMDid>
2136

> <Molecular_Formula>
C6H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.031695

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.4310    0.3759    0.0000 C   0  0  2  0  0  0
   -0.2000   -0.3966    0.0000 C   0  0  1  0  0  0
    0.2138    0.8517    0.0000 O   0  0
   -1.2379    0.6448    0.0000 C   0  0
    0.5897   -0.3966    0.0000 C   0  0  2  0  0  0
   -0.7172   -1.0655    0.0000 O   0  0
    0.8862    0.3759    0.0000 C   0  0
   -1.8621    0.1069    0.0000 O   0  0
    1.0759   -1.1103    0.0000 O   0  0
    1.6862    0.6172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  2  0
  5  7  1  0
M  END
> <Source_Id>
C02753

> <Synonyms>
D-Xylono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Xylono-1,4-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)[C@H](O)[C@H]1O

> <MMDid>
2137

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 11 13  0  0  1  0            999 V2000
   17.8017  -14.1216    0.0000 C   0  0  2  0  0  0
   19.0118  -13.4199    0.0000 C   0  0
   17.8017  -15.5375    0.0000 C   0  0
   18.9860  -14.7974    0.0000 C   0  0
   20.2411  -14.1216    0.0000 C   0  0
   20.2347  -12.7892    0.0000 O   0  0
   17.8855  -12.5897    0.0000 C   0  0
   19.0118  -16.2520    0.0000 C   0  0  1  0  0  0
   16.5853  -14.8359    0.0000 C   0  0
   17.8017  -16.9342    0.0000 C   0  0
   20.2411  -15.5375    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  8  4  1  6
  5  6  1  0
  8 11  1  0
M  END
> <Source_Id>
C02759
LMPR0102120007

> <Synonyms>
alpha-Pinene-oxide
LMPR0102120007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Pinene-oxide

> <Canonical_Smiles>
CC1(C)[C@@H]2CC3OC3(C)[C@H]1C2

> <MMDid>
2138

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.8077  -15.4621    0.0000 C   0  0
   17.8012  -14.0714    0.0000 C   0  0
   16.6028  -16.1607    0.0000 C   0  0
   19.0317  -16.1607    0.0000 C   0  0
   19.0060  -13.3665    0.0000 C   0  0
   16.6028  -17.5706    0.0000 C   0  0
   19.0317  -17.5706    0.0000 C   0  0
   19.0060  -11.9757    0.0000 C   0  0
   20.2172  -14.0651    0.0000 O   0  0
   17.8077  -18.2820    0.0000 C   0  0
   20.2109  -11.2773    0.0000 O   0  0
   17.7948  -11.2836    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  8 11  1  0
  8 12  2  0
  7 10  1  0
M  END
> <Source_Id>
C02763

> <Synonyms>
enol-Phenylpyruvate
 enol-Phenylpyruvic acid
 enol-alpha-Ketohydrocinnamic acid
 2-Hydroxy-3-phenylpropenoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
enol-Phenylpyruvate

> <Canonical_Smiles>
OC(=O)\C(=C\c1ccccc1)\O

> <MMDid>
2139

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   22.9682  -17.0455    0.0000 C   0  0
   21.7565  -17.7480    0.0000 C   0  0  1  0  0  0
   22.9682  -15.6466    0.0000 C   0  0
   24.1799  -17.7422    0.0000 C   0  0
   20.5390  -17.0455    0.0000 C   0  0  1  0  0  0
   21.7565  -19.1471    0.0000 O   0  0
   24.1799  -14.9441    0.0000 C   0  0
   25.3916  -17.0455    0.0000 C   0  0
   19.3273  -17.7480    0.0000 N   0  0
   20.5390  -15.6466    0.0000 C   0  0
   25.3916  -15.6466    0.0000 C   0  0
   18.1156  -17.0455    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  1  0
  8 11  1  0
M  END
> <Source_Id>
C02765
HMDB01943
DB00852

> <Synonyms>
(+)-Pseudoephedrine
Pseudoephedrine
Pseudoephedrine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(+)-Pseudoephedrine

> <Canonical_Smiles>
CN[C@@H](C)[C@@H](O)c1ccccc1

> <MMDid>
2140

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   11.2772   -6.2652    0.0000 C   0  0  1  0  0  0
   12.0002   -6.6782    0.0000 N   0  0
   11.2841   -5.4355    0.0000 C   0  0
   10.5580   -6.6791    0.0000 O   0  0
   12.7161   -6.2561    0.0000 C   0  0
   12.0033   -5.0258    0.0000 O   0  0
   10.5682   -5.0149    0.0000 O   0  0
   12.7109   -5.4287    0.0000 N   0  0
   13.4377   -6.6651    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C02766

> <Synonyms>
(+)-Ureidoglycolate
 (R)-Ureidoglycolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Ureidoglycolate

> <Canonical_Smiles>
NC(=O)N[C@H](O)C(=O)O

> <MMDid>
2141

> <Molecular_Formula>
C3H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.032758

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   19.0178  -15.3277    0.0000 C   0  0  2  0  0  0
   17.8361  -14.6447    0.0000 C   0  0
   20.1293  -14.6507    0.0000 C   0  0  1  0  0  0
   19.0362  -16.6756    0.0000 O   0  0
   17.8361  -13.2906    0.0000 C   0  0  1  0  0  0
   16.6606  -15.3277    0.0000 C   0  0
   20.1933  -13.2845    0.0000 C   0  0
   21.3750  -15.3586    0.0000 C   0  0  1  0  0  0
   21.3503  -16.6572    0.0000 C   0  0
   19.0115  -12.6013    0.0000 C   0  0
   16.6606  -12.6198    0.0000 C   0  0
   17.8238  -11.7452    0.0000 C   0  0
   15.5035  -14.6447    0.0000 C   0  0
   16.6606  -16.6695    0.0000 C   0  0
   22.5258  -14.6754    0.0000 C   0  0
   22.3596  -17.6110    0.0000 O   0  0
   15.5035  -13.2906    0.0000 C   0  0
   14.3404  -15.3093    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  2  0
  6 14  1  0
  8 15  1  6
  9 16  2  0
 11 17  2  0
 13 18  1  0
  7 10  1  0
  8  9  1  0
 13 17  1  0
M  END
> <Source_Id>
C02771
LMPR0103190002

> <Synonyms>
1,2-Dihydrosantonin
LMPR0103190002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,2-Dihydrosantonin

> <Canonical_Smiles>
C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=C(C)C3[C@H]2OC1=O)O

> <MMDid>
2142

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.0169  -15.1173    0.0000 C   0  0
   17.8051  -15.8134    0.0000 C   0  0
   20.2288  -15.8134    0.0000 C   0  0
   16.5869  -15.1173    0.0000 C   0  0
   21.4469  -15.1173    0.0000 C   0  0
   15.3751  -15.8134    0.0000 C   0  0
   22.6588  -15.8134    0.0000 C   0  0
   14.1633  -15.1173    0.0000 C   0  0
   23.8706  -15.1173    0.0000 C   0  0
   12.9451  -15.8134    0.0000 C   0  0
   25.0888  -15.8134    0.0000 O   0  0
   23.8706  -13.7122    0.0000 O   0  0
   11.7332  -15.1173    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
M  END
> <Source_Id>
C02774
10-HYDROXYDECANOATE
LMFA01050033

> <Synonyms>
10-Hydroxydecanoic acid
 10-Hydroxydecanoate
10-hydroxydecanoate
LMFA01050033

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
10-Hydroxydecanoic acid

> <Canonical_Smiles>
OCCCCCCCCCC(=O)O

> <MMDid>
2143

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   22.2937  -21.5695    0.0000 C   0  0
   22.2937  -20.2628    0.0000 C   0  0
   23.4222  -22.2228    0.0000 N   0  0
   21.1593  -22.2288    0.0000 C   0  0
   24.5506  -20.2628    0.0000 C   0  0
   21.1593  -19.6155    0.0000 C   0  0
   24.5506  -21.5695    0.0000 C   0  0
   20.0426  -21.5695    0.0000 C   0  0
   25.7417  -19.4863    0.0000 O   0  0
   20.0426  -20.2628    0.0000 C   0  0
   25.7424  -22.2801    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  5  7  2  0
  8 10  1  0
M  END
> <Source_Id>
C02775

> <Synonyms>
2,3-Dihydroxyindole
 Dihydroxyindole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxyindole

> <Canonical_Smiles>
Oc1[nH]c2ccccc2c1O

> <MMDid>
2144

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.6517   -0.3793    0.0000 C   0  0
   -0.6517    0.3793    0.0000 C   0  0
   -0.0034   -0.7621    0.0000 N   0  0
   -1.3035   -0.7517    0.0000 O   0  0
   -0.0034    0.7552    0.0000 N   0  0
    0.6552   -0.3793    0.0000 C   0  0
    0.6552    0.3793    0.0000 C   0  0
    1.3035    0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  2  0
  6  7  1  0
M  END
> <Source_Id>
C02777

> <Synonyms>
2,5-Dioxopiperazine
 Diketopiperazine
 2,5-Diazacyclohexane-1,4-dione
 2,5-Piperazinedione
 Glycine anhydride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dioxopiperazine

> <Canonical_Smiles>
O=C1CNC(=O)CN1

> <MMDid>
2145

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   17.8515  -15.4801    0.0000 C   0  0
   15.5203  -15.4801    0.0000 C   0  0
   17.8515  -14.1306    0.0000 C   0  0
   19.0292  -16.1550    0.0000 C   0  0
   15.5203  -14.1306    0.0000 C   0  0
   14.3487  -16.1611    0.0000 C   0  0
   16.6859  -13.4497    0.0000 C   0  0
   19.0231  -13.4435    0.0000 C   0  0
   20.2131  -15.4801    0.0000 C   0  0
   14.3487  -13.4620    0.0000 C   0  0
   13.1893  -15.4801    0.0000 C   0  0
   20.2008  -14.1183    0.0000 C   0  0
   13.1893  -14.1306    0.0000 C   0  0
   21.3542  -13.4497    0.0000 N   0  0
   22.5837  -14.1122    0.0000 C   0  0
   23.7368  -13.4375    0.0000 C   0  0
   22.5898  -15.4434    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 10 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  5  7  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C02778
2-ACETAMIDOFLUORENE

> <Synonyms>
2-Acetamidofluorene
 N-2-Fluorenylacetamide
2-acetamidofluorene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Acetamidofluorene

> <Canonical_Smiles>
CC(=O)Nc1ccc2c(Cc3ccccc23)c1

> <MMDid>
2146

> <Molecular_Formula>
C15H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.099714

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   17.7627  -13.3850    0.0000 C   0  0  2  0  0  0
   17.7627  -14.7823    0.0000 C   0  0  2  0  0  0
   18.9733  -12.6896    0.0000 O   0  0
   16.5652  -12.6896    0.0000 C   0  0
   18.9733  -15.4906    0.0000 C   0  0  1  0  0  0
   16.7052  -15.4906    0.0000 O   0  0
   20.1967  -13.3850    0.0000 C   0  0  2  0  0  0
   15.4899  -13.5910    0.0000 O   0  0
   20.1967  -14.7823    0.0000 C   0  0
   18.9733  -16.8878    0.0000 O   0  0
   21.4136  -12.6896    0.0000 O   0  0
   21.4136  -15.4906    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  2  0
  7  9  1  0
M  END
> <Source_Id>
C02779

> <Synonyms>
2-Dehydro-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-D-glucose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O

> <MMDid>
2147

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    4.0710  -11.9141    0.0000 C   0  0  1  0  0  0
    4.7889  -12.3279    0.0000 C   0  0  1  0  0  0
    3.3565  -12.3279    0.0000 C   0  0
    4.0710  -11.0858    0.0000 O   0  0
    5.5069  -11.9141    0.0000 C   0  0
    4.7889  -13.1561    0.0000 O   0  0
    2.6385  -11.9141    0.0000 C   0  0
    3.3565  -13.1561    0.0000 O   0  0
    6.2172  -12.3279    0.0000 C   0  0
    5.5069  -11.0858    0.0000 O   0  0
    1.9240  -12.3279    0.0000 O   0  0
    2.6385  -11.0858    0.0000 O   0  0
    6.9352  -11.9141    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C02780

> <Synonyms>
2,5-Didehydro-D-gluconate
 2,5-Diketogluconic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Didehydro-D-gluconate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)C(=O)C(=O)O

> <MMDid>
2148

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.3931    0.4517    0.0000 C   0  0  2  0  0  0
   -0.3931   -0.3793    0.0000 C   0  0  1  0  0  0
    0.3276    0.8690    0.0000 O   0  0
   -1.1069    0.8621    0.0000 C   0  0
    0.3276   -0.7897    0.0000 C   0  0  1  0  0  0
   -1.1069   -0.7931    0.0000 O   0  0
    1.0414    0.4517    0.0000 C   0  0
   -1.8241    0.4517    0.0000 O   0  0
    1.0414   -0.3793    0.0000 C   0  0
    0.3276   -1.6138    0.0000 O   0  0
    1.7621    0.8690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7  9  1  0
M  END
> <Source_Id>
C02781

> <Synonyms>
2-Deoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-D-galactose

> <Canonical_Smiles>
OC[C@H]1OC(O)C[C@@H](O)[C@H]1O

> <MMDid>
2149

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   15.3203  -14.7556    0.0000 C   0  0  2  0  0  0
   14.6023  -15.1694    0.0000 C   0  0
   16.0348  -15.1694    0.0000 C   0  0  1  0  0  0
   15.3203  -13.9273    0.0000 O   0  0
   13.8844  -14.7556    0.0000 C   0  0
   16.7527  -14.7556    0.0000 C   0  0  1  0  0  0
   16.0348  -15.9977    0.0000 O   0  0
   13.1698  -15.1694    0.0000 O   0  0
   13.8844  -13.9273    0.0000 O   0  0
   17.4630  -15.1694    0.0000 C   0  0
   18.1845  -14.7556    0.0000 O   0  0
   16.7458  -13.9250    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  1
  5  8  1  0
  5  9  2  0
  6 10  1  0
 10 11  1  0
  6 12  1  6
M  END
> <Source_Id>
C02782

> <Synonyms>
2-Deoxy-D-gluconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-D-gluconate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)CC(=O)O

> <MMDid>
2150

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   18.4100  -15.4425    0.0000 C   0  0  1  0  0  0
   17.1954  -14.7356    0.0000 C   0  0  2  0  0  0
   19.6246  -14.7356    0.0000 C   0  0
   18.4100  -16.8372    0.0000 O   0  0
   17.1954  -13.3410    0.0000 C   0  0
   15.9806  -15.4297    0.0000 O   0  0
   19.6246  -13.3410    0.0000 C   0  0  2  0  0  0
   18.4100  -12.6406    0.0000 O   0  0
   20.8394  -12.6406    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  7  9  1  6
  7  8  1  0
M  END
> <Source_Id>
C02783

> <Synonyms>
2-Deoxy-L-arabinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-L-arabinose

> <Canonical_Smiles>
O[C@@H]1C[C@@H](O)[C@@H](O)CO1

> <MMDid>
2151

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.0690    2.3172    0.0000 N   0  0
   -0.6310    2.1310    0.0000 C   0  0  1  0  0  0
    0.6345    1.8690    0.0000 C   0  0
    0.3310    2.9931    0.0000 C   0  0
   -0.8483    1.4586    0.0000 C   0  0  1  0  0  0
   -1.2138    2.5621    0.0000 O   0  0
    1.2483    2.2621    0.0000 C   0  0
    0.6759    1.1483    0.0000 N   0  0
    1.0517    2.9621    0.0000 N   0  0
   -1.5793    1.4586    0.0000 C   0  0  1  0  0  0
   -0.4172    0.8793    0.0000 O   0  0
   -1.8035    2.1414    0.0000 C   0  0  1  0  0  0
    1.8931    1.9414    0.0000 C   0  0
    1.3241    0.8172    0.0000 C   0  0
   -1.9379    0.9448    0.0000 O   0  0
   -2.4793    2.3552    0.0000 C   0  0
    1.9345    1.2172    0.0000 N   0  0
    2.5172    2.3034    0.0000 N   0  0
   -2.7034    0.9483    0.0000 P   0  0
   -3.4517    1.8897    0.0000 O   0  0
   -3.4069    0.9310    0.0000 O   0  0
   -2.7069    0.2276    0.0000 O   0  0
   -2.7621    1.7310    0.0000 O   0  0
   -4.6552    1.3759    0.0000 P   0  0
   -4.6552   -0.0793    0.0000 O   0  0
   -4.6655    2.0793    0.0000 O   0  0
   -5.3759    1.3828    0.0000 O   0  0
   -4.6552   -1.5621    0.0000 P   0  0
   -3.8759   -1.5621    0.0000 O   0  0
   -4.6621   -2.3414    0.0000 O   0  0
   -5.3690   -1.5621    0.0000 O   0  0
   -3.2034   -1.1690    0.0000 C   0  0
   -2.5310   -1.5586    0.0000 C   0  0
   -1.8517   -1.1621    0.0000 C   0  0
   -2.5276   -2.3379    0.0000 C   0  0
   -2.5345   -0.7759    0.0000 C   0  0
   -1.2241   -1.5241    0.0000 C   0  0
   -1.8552   -0.3828    0.0000 O   0  0
   -0.5483   -1.1310    0.0000 N   0  0
   -1.2276   -2.3069    0.0000 O   0  0
    0.1241   -1.5207    0.0000 C   0  0
    0.7966   -1.1276    0.0000 C   0  0
    1.4690   -1.5172    0.0000 C   0  0
    2.1483   -1.1241    0.0000 N   0  0
    1.4655   -2.3000    0.0000 O   0  0
    2.8241   -1.5138    0.0000 C   0  0
    3.4966   -1.1207    0.0000 C   0  0
    4.1724   -1.5103    0.0000 S   0  0
    4.8448   -1.1138    0.0000 C   0  0
    5.5310   -1.5069    0.0000 C   0  0
    4.8414   -0.3345    0.0000 O   0  0
    6.2103   -1.1069    0.0000 C   0  0
    5.5345   -2.2931    0.0000 C   0  0
    6.8966   -1.4966    0.0000 C   0  0
    6.2069   -0.3172    0.0000 F   0  0
    6.2207   -2.6862    0.0000 C   0  0
    6.9000   -2.2862    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  2  0
M  END
> <Source_Id>
C02784

> <Synonyms>
2-Fluorobenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Fluorobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4F

> <MMDid>
2152

> <Molecular_Formula>
C28H39FN7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.1320082

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
    8.7154  -14.0999    0.0000 C   0  0
    8.7154  -15.5139    0.0000 C   0  0
    9.9391  -13.3860    0.0000 C   0  0
    7.4916  -13.4066    0.0000 C   0  0
    9.9458  -16.2211    0.0000 C   0  0
    7.4916  -16.2279    0.0000 C   0  0
   11.1696  -14.0932    0.0000 C   0  0
    9.9322  -11.9924    0.0000 O   0  0
    6.2882  -14.0999    0.0000 C   0  0
   11.1832  -15.5208    0.0000 C   0  0
    9.9458  -17.6148    0.0000 O   0  0
    6.2882  -15.5139    0.0000 C   0  0
   12.3730  -13.3929    0.0000 C   0  0
   11.2329  -12.6996    0.0000 O   0  0
   12.3864  -16.2142    0.0000 C   0  0
   13.5830  -14.0863    0.0000 C   0  0
   14.7864  -13.3793    0.0000 C   0  0
   16.0033  -14.0727    0.0000 C   0  0
   14.7864  -11.9856    0.0000 C   0  0
   17.2067  -13.3724    0.0000 C   0  0
   18.4168  -14.0591    0.0000 C   0  0
   19.6201  -13.3588    0.0000 C   0  0  1  0  0  0
   20.8302  -14.0524    0.0000 C   0  0
   19.6134  -11.9651    0.0000 C   0  0
   22.0337  -13.3452    0.0000 C   0  0
   23.2436  -14.0388    0.0000 C   0  0
   24.4470  -13.3385    0.0000 C   0  0  1  0  0  0
   25.6572  -14.0319    0.0000 C   0  0
   24.4401  -11.9448    0.0000 C   0  0
   26.8604  -13.3249    0.0000 C   0  0
   28.0775  -14.0183    0.0000 C   0  0
   29.2807  -13.3182    0.0000 C   0  0
   30.4909  -14.0047    0.0000 C   0  0
   29.2740  -11.9245    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C02785

> <Synonyms>
3-Hydroxy-vitamin K
 3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-vitamin K

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\CC1(O)C(C)C(=O)c2ccccc2C1=O)\C

> <MMDid>
2153

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.2862    0.0000    0.0000 C   0  0
    0.4276    0.4138    0.0000 C   0  0
   -1.0000    0.4138    0.0000 C   0  0
   -0.2862   -0.8241    0.0000 C   0  0
    1.1448    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
> <Source_Id>
C02787

> <Synonyms>
2-Methylpropanamine
 2-Methyl-1-propanamine
 Isobutylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylpropanamine

> <Canonical_Smiles>
CC(C)CN

> <MMDid>
2154

> <Molecular_Formula>
C4H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.089149

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   18.4100  -14.4419    0.0000 C   0  0
   17.2006  -15.1431    0.0000 C   0  0
   19.6194  -15.1431    0.0000 C   0  0
   15.9849  -14.4419    0.0000 C   0  0
   20.8351  -14.4419    0.0000 C   0  0
   14.7756  -15.1431    0.0000 C   0  0
   22.0444  -15.1431    0.0000 C   0  0
   13.5662  -14.4419    0.0000 C   0  0
   23.2538  -14.4419    0.0000 C   0  0
   12.3505  -15.1431    0.0000 C   0  0
   24.4695  -15.1431    0.0000 C   0  0
   11.1412  -14.4419    0.0000 C   0  0
   25.6788  -14.4419    0.0000 C   0  0
    9.9255  -15.1431    0.0000 C   0  0
   26.8945  -15.1431    0.0000 C   0  0
    8.7161  -14.4419    0.0000 C   0  0
   28.1039  -14.4419    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C02788
LMFA06000089

> <Synonyms>
2-trans-Hexadecenal
LMFA06000089

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-trans-Hexadecenal

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=O

> <MMDid>
2155

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.0067  -15.4537    0.0000 C   0  0
   17.7849  -16.1639    0.0000 C   0  0
   19.0067  -14.0464    0.0000 C   0  0
   20.2158  -16.1511    0.0000 Cl  0  0
   16.5822  -15.4537    0.0000 C   0  0
   17.7849  -17.5584    0.0000 Cl  0  0
   17.7849  -13.3556    0.0000 C   0  0
   16.5822  -14.0464    0.0000 C   0  0
   17.7849  -11.9609    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7  8  2  0
M  END
> <Source_Id>
C02791
34-DICHLOROANILINE

> <Synonyms>
3,4-Dichloroaniline
3,4-dichloroaniline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,4-Dichloroaniline

> <Canonical_Smiles>
Nc1ccc(Cl)c(Cl)c1

> <MMDid>
2156

> <Molecular_Formula>
C6H5Cl2N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.97990442

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.0690    2.3724    0.0000 N   0  0
   -0.6310    2.1862    0.0000 C   0  0  2  0  0  0
    0.6345    1.9241    0.0000 C   0  0
    0.3310    3.0483    0.0000 C   0  0
   -1.2172    2.6172    0.0000 O   0  0
   -0.8483    1.5138    0.0000 C   0  0  1  0  0  0
    1.2483    2.3172    0.0000 C   0  0
    0.6759    1.2034    0.0000 N   0  0
    1.0517    3.0172    0.0000 N   0  0
   -1.8035    2.1966    0.0000 C   0  0  1  0  0  0
   -1.5793    1.5138    0.0000 C   0  0  1  0  0  0
   -0.4172    0.9345    0.0000 O   0  0
    1.8931    1.9966    0.0000 C   0  0
    1.3241    0.8724    0.0000 C   0  0
   -2.4793    2.4103    0.0000 C   0  0
   -1.9379    1.0000    0.0000 O   0  0
    1.9345    1.2724    0.0000 N   0  0
    2.5172    2.3586    0.0000 N   0  0
   -3.4517    1.9448    0.0000 O   0  0
   -2.7034    1.0035    0.0000 P   0  0
   -4.6552    1.4310    0.0000 P   0  0
   -3.4069    0.9862    0.0000 O   0  0
   -2.7069    0.2828    0.0000 O   0  0
   -2.7621    1.7862    0.0000 O   0  0
   -4.6552   -0.0241    0.0000 O   0  0
   -4.6655    2.1345    0.0000 O   0  0
   -5.3759    1.4379    0.0000 O   0  0
   -4.6586   -1.5069    0.0000 P   0  0
   -3.8759   -1.5069    0.0000 O   0  0
   -4.6621   -2.2862    0.0000 O   0  0
   -5.3690   -1.5069    0.0000 O   0  0
   -3.2034   -1.1103    0.0000 C   0  0
   -2.5310   -1.5035    0.0000 C   0  0
   -1.8517   -1.1069    0.0000 C   0  0
   -2.5276   -2.2828    0.0000 C   0  0
   -2.5345   -0.7207    0.0000 C   0  0
   -1.2241   -1.4690    0.0000 C   0  0
   -1.8552   -0.3276    0.0000 O   0  0
   -0.5483   -1.0759    0.0000 N   0  0
   -1.2276   -2.2517    0.0000 O   0  0
    0.1241   -1.4655    0.0000 C   0  0
    0.7966   -1.0724    0.0000 C   0  0
    1.4690   -1.4621    0.0000 C   0  0
    2.1483   -1.0690    0.0000 N   0  0
    1.4655   -2.2448    0.0000 O   0  0
    2.8241   -1.4586    0.0000 C   0  0
    3.4966   -1.0655    0.0000 C   0  0
    4.1690   -1.4552    0.0000 S   0  0
    4.8448   -1.0586    0.0000 C   0  0
    5.5276   -1.4517    0.0000 C   0  0
    4.8414   -0.2793    0.0000 O   0  0
    5.5345   -2.2379    0.0000 C   0  0
    6.2103   -1.0517    0.0000 C   0  0
    6.2207   -2.6310    0.0000 C   0  0
    6.8966   -1.4414    0.0000 C   0  0
    6.9000   -2.2310    0.0000 C   0  0
    6.2241   -3.4172    0.0000 F   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 53 55  2  0
 54 56  2  0
 54 57  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C02792

> <Synonyms>
3-Fluorobenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluorobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4cccc(F)c4

> <MMDid>
2157

> <Molecular_Formula>
C28H39FN7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.1320082

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
    8.8278  -15.4402    0.0000 C   0  0
    8.8278  -14.0406    0.0000 C   0  0
   10.0786  -16.1434    0.0000 C   0  0
    7.6107  -16.1503    0.0000 C   0  0
   10.0449  -13.3306    0.0000 C   0  0
    7.6107  -13.3510    0.0000 C   0  0
   11.2755  -15.4469    0.0000 C   0  0
   10.0855  -17.7054    0.0000 O   0  0
    6.4072  -15.4402    0.0000 C   0  0
   11.2687  -14.0337    0.0000 C   0  0
   10.0380  -11.9444    0.0000 O   0  0
    6.4072  -14.0406    0.0000 C   0  0
   12.4789  -16.1434    0.0000 C   0  0
   11.2687  -16.9277    0.0000 O   0  0
   12.4656  -13.3306    0.0000 C   0  0
   13.6689  -14.0202    0.0000 C   0  0
   14.8658  -13.3239    0.0000 C   0  0
   16.0694  -14.0135    0.0000 C   0  0
   14.8590  -11.9378    0.0000 C   0  0
   17.2661  -13.3104    0.0000 C   0  0
   18.4697  -14.0000    0.0000 C   0  0
   19.6732  -13.3035    0.0000 C   0  0  1  0  0  0
   20.8768  -13.9865    0.0000 C   0  0
   19.6666  -11.9174    0.0000 C   0  0
   22.0737  -13.2900    0.0000 C   0  0
   23.2771  -13.9798    0.0000 C   0  0
   24.4740  -13.2833    0.0000 C   0  0  1  0  0  0
   25.6775  -13.9663    0.0000 C   0  0
   24.4671  -11.8903    0.0000 C   0  0
   26.8742  -13.2698    0.0000 C   0  0
   28.0778  -13.9594    0.0000 C   0  0
   29.2747  -13.2563    0.0000 C   0  0
   30.4782  -13.9459    0.0000 C   0  0
   29.2678  -11.8701    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C02793

> <Synonyms>
2-Hydroxy-vitamin K
 2-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-vitamin K

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)\C

> <MMDid>
2158

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.7586    0.1793    0.0000 C   0  0
    0.7586   -0.6448    0.0000 C   0  0
    0.0448    0.5931    0.0000 C   0  0
    1.4759    0.5931    0.0000 C   0  0
    1.4759   -1.0586    0.0000 C   0  0
    0.0448   -1.0586    0.0000 N   0  0
   -0.6690    0.1793    0.0000 C   0  0
    0.0448    1.4172    0.0000 O   0  0
    2.1862    0.1793    0.0000 C   0  0
    2.1862   -0.6448    0.0000 C   0  0
    1.4759   -1.8828    0.0000 O   0  0
   -1.3828    0.5931    0.0000 C   0  0
   -2.1000    0.1828    0.0000 C   0  0
   -1.3828    1.4172    0.0000 N   0  0
   -2.8138    0.5931    0.0000 O   0  0
   -2.1000   -0.6448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
  9 10  1  0
M  END
> <Source_Id>
C02794
HMDB00732
3-HYDROXY-L-KYNURENINE

> <Synonyms>
3-Hydroxykynurenine
 3-Hydroxy-DL-kynurenine
Hydroxykynurenine
3-hydroxy-L-kynurenine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxykynurenine

> <Canonical_Smiles>
NC(CC(=O)c1cccc(O)c1N)C(=O)O

> <MMDid>
2159

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   17.8404  -15.5458    0.0000 C   0  0
   17.8404  -14.2215    0.0000 C   0  0
   18.9841  -16.2079    0.0000 N   0  0
   16.6908  -16.2140    0.0000 C   0  0
   20.1277  -14.2215    0.0000 C   0  0
   16.6908  -13.5655    0.0000 C   0  0
   20.1277  -15.5458    0.0000 C   0  0
   15.5591  -15.5458    0.0000 C   0  0
   21.0548  -13.2946    0.0000 C   0  0
   15.5591  -14.2215    0.0000 C   0  0
   21.2655  -16.1960    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  5  7  1  0
  8 10  1  0
M  END
> <Source_Id>
C02796
3-METHYLENEOXINDOLE

> <Synonyms>
3-Methyleneoxindole
3-methyleneoxindole

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methyleneoxindole

> <Canonical_Smiles>
C=C1C(=O)Nc2ccccc12

> <MMDid>
2160

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   18.5570  -14.4534    0.0000 C   0  0
   19.7731  -15.1562    0.0000 C   0  0
   17.3474  -15.1627    0.0000 C   0  0
   18.5444  -13.0410    0.0000 C   0  0
   20.9953  -14.4407    0.0000 C   0  0
   19.7157  -16.6320    0.0000 C   0  0
   17.3474  -16.5559    0.0000 C   0  0  2  0  0  0
   16.1441  -14.4723    0.0000 C   0  0
   17.3410  -13.7821    0.0000 C   0  0
   19.7666  -12.3317    0.0000 C   0  0
   21.0016  -13.0283    0.0000 C   0  0
   22.3316  -14.8714    0.0000 C   0  0
   18.5697  -17.2526    0.0000 C   0  0
   16.1441  -17.2590    0.0000 C   0  0
   14.9472  -15.1627    0.0000 C   0  0
   22.3443  -12.5977    0.0000 C   0  0
   20.9953  -11.6478    0.0000 C   0  0
   23.1612  -13.7503    0.0000 C   0  0
   14.9472  -16.5559    0.0000 C   0  0
   13.7501  -17.2399    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  6
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C02797

> <Synonyms>
3-Oxo-5beta-steroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-5beta-steroid

> <Canonical_Smiles>
CC12CCCC1C3CC[C@@H]4CC(=O)CCC4(C)C3CC2

> <MMDid>
2161

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.0207    0.1621    0.0000 P   0  0
   -0.3069   -0.2517    0.0000 C   0  0
   -1.7345   -0.2517    0.0000 O   0  0
   -1.0207    0.9862    0.0000 O   0  0
   -0.8069   -0.6345    0.0000 O   0  0
    0.4069    0.1621    0.0000 C   0  0
    1.1207   -0.2517    0.0000 C   0  0
    0.4069    0.9862    0.0000 O   0  0
    1.8379    0.1621    0.0000 O   0  0
    1.1207   -1.0759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C02798
CPD-235
DB02522

> <Synonyms>
3-Phosphonopyruvate
3-phosphonopyruvate
Phosphonopyruvate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3-Phosphonopyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CP(=O)(O)O

> <MMDid>
2162

> <Molecular_Formula>
C3H5O6P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.982377

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   17.1978  -14.3909    0.0000 C   0  0
   18.4148  -15.0864    0.0000 C   0  0
   15.9871  -15.0864    0.0000 C   0  0
   17.1978  -12.9872    0.0000 O   0  0
   19.6255  -14.3909    0.0000 C   0  0
   14.7765  -14.3909    0.0000 O   0  0
   20.8359  -15.0864    0.0000 C   0  0
   20.8617  -16.4967    0.0000 O   0  0
   22.0466  -14.3844    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C02800

> <Synonyms>
4,5-Dioxopentanoate
 4-Oxoglutarate semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Dioxopentanoate

> <Canonical_Smiles>
OC(=O)CCC(=O)C=O

> <MMDid>
2163

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.3690    2.0897    0.0000 N   0  0
   -0.2931    1.9103    0.0000 C   0  0  2  0  0  0
    0.9103    1.6621    0.0000 C   0  0
    0.6172    2.7310    0.0000 C   0  0
   -0.8483    2.3207    0.0000 O   0  0
   -0.5000    1.2724    0.0000 C   0  0  1  0  0  0
    1.4897    2.0345    0.0000 C   0  0
    0.9483    0.9759    0.0000 N   0  0
    1.3069    2.7000    0.0000 N   0  0
   -1.4069    1.9207    0.0000 C   0  0  1  0  0  0
   -1.1931    1.2724    0.0000 C   0  0  1  0  0  0
   -0.0897    0.7207    0.0000 O   0  0
    2.1034    1.7310    0.0000 C   0  0
    1.5655    0.6621    0.0000 C   0  0
   -2.0483    2.1207    0.0000 C   0  0
   -1.5345    0.7828    0.0000 O   0  0
    2.1414    1.0414    0.0000 N   0  0
    2.6966    2.0724    0.0000 N   0  0
   -2.9724    1.6828    0.0000 O   0  0
   -2.2621    0.7897    0.0000 P   0  0
   -4.1172    1.1931    0.0000 P   0  0
   -2.9310    0.7724    0.0000 O   0  0
   -2.2655    0.1034    0.0000 O   0  0
   -2.3172    1.5310    0.0000 O   0  0
   -4.1172   -0.1897    0.0000 O   0  0
   -4.1276    1.8621    0.0000 O   0  0
   -4.8000    1.2000    0.0000 O   0  0
   -4.1172   -1.5966    0.0000 P   0  0
   -3.3759   -1.5966    0.0000 O   0  0
   -4.1207   -2.3379    0.0000 O   0  0
   -4.7966   -1.5966    0.0000 O   0  0
   -2.7379   -1.2241    0.0000 C   0  0
   -2.0966   -1.5931    0.0000 C   0  0
   -1.4552   -1.2172    0.0000 C   0  0
   -2.0966   -2.3345    0.0000 C   0  0
   -2.1000   -0.8517    0.0000 C   0  0
   -0.8552   -1.5621    0.0000 C   0  0
   -1.4586   -0.4759    0.0000 O   0  0
   -0.2172   -1.1897    0.0000 N   0  0
   -0.8586   -2.3034    0.0000 O   0  0
    0.4241   -1.5586    0.0000 C   0  0
    1.0621   -1.1862    0.0000 C   0  0
    1.7035   -1.5552    0.0000 C   0  0
    2.3448   -1.1793    0.0000 N   0  0
    1.6965   -2.2966    0.0000 O   0  0
    2.9897   -1.5517    0.0000 C   0  0
    3.6276   -1.1759    0.0000 C   0  0
    4.2690   -1.5483    0.0000 S   0  0
    4.9069   -1.1724    0.0000 C   0  0
    5.5448   -1.5448    0.0000 C   0  0
    4.9034   -0.4310    0.0000 O   0  0
    6.1862   -1.1690    0.0000 C   0  0
    6.8241   -1.5414    0.0000 C   0  0
    7.4759   -1.1655    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02801

> <Synonyms>
4-Aminobutanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Aminobutanoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCN

> <MMDid>
2164

> <Molecular_Formula>
C25H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.167979

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.2345    2.1448    0.0000 N   0  0
   -0.4931    1.9483    0.0000 C   0  0  1  0  0  0
    0.8276    1.6759    0.0000 C   0  0
    0.5103    2.8517    0.0000 C   0  0
   -0.7207    1.2448    0.0000 C   0  0  1  0  0  0
   -1.1069    2.3966    0.0000 O   0  0
    1.4690    2.0862    0.0000 C   0  0
    0.8724    0.9172    0.0000 N   0  0
    1.2655    2.8138    0.0000 N   0  0
   -1.4862    1.2448    0.0000 C   0  0  1  0  0  0
   -0.2724    0.6379    0.0000 O   0  0
   -1.7207    1.9586    0.0000 C   0  0  1  0  0  0
    2.1448    1.7483    0.0000 C   0  0
    1.5517    0.5724    0.0000 C   0  0
   -1.8621    0.7069    0.0000 O   0  0
   -2.4276    2.1793    0.0000 C   0  0
    2.1862    0.9931    0.0000 N   0  0
    2.7966    2.1276    0.0000 N   0  0
   -2.6621    0.7138    0.0000 P   0  0
   -3.4448    1.6965    0.0000 O   0  0
   -3.4000    0.6931    0.0000 O   0  0
   -2.6655   -0.0414    0.0000 O   0  0
   -2.7241    1.5310    0.0000 O   0  0
   -4.7034    1.1586    0.0000 P   0  0
   -4.7034   -0.3621    0.0000 O   0  0
   -4.7138    1.8966    0.0000 O   0  0
   -5.4586    1.1655    0.0000 O   0  0
   -4.7069   -1.9138    0.0000 P   0  0
   -3.8897   -1.9138    0.0000 O   0  0
   -4.7103   -2.7310    0.0000 O   0  0
   -5.4517   -1.9138    0.0000 O   0  0
   -3.1862   -1.5035    0.0000 C   0  0
   -2.4828   -1.9103    0.0000 C   0  0
   -1.7724   -1.4966    0.0000 C   0  0
   -2.4793   -2.7276    0.0000 C   0  0
   -2.4862   -1.0931    0.0000 C   0  0
   -1.1138   -1.8759    0.0000 C   0  0
   -1.7759   -0.6828    0.0000 O   0  0
   -0.4103   -1.4655    0.0000 N   0  0
   -1.1172   -2.6931    0.0000 O   0  0
    0.2931   -1.8724    0.0000 C   0  0
    0.9966   -1.4621    0.0000 C   0  0
    1.7035   -1.8690    0.0000 C   0  0
    2.4103   -1.4552    0.0000 N   0  0
    1.6965   -2.6862    0.0000 O   0  0
    3.1172   -1.8655    0.0000 C   0  0
    3.8241   -1.4517    0.0000 C   0  0
    4.5276   -1.8621    0.0000 S   0  0
    5.2310   -1.4483    0.0000 C   0  0
    5.2276   -0.6241    0.0000 C   0  0
    5.9483   -1.8552    0.0000 O   0  0
    5.9414   -0.2103    0.0000 C   0  0
    4.5103   -0.2172    0.0000 C   0  0
    5.9345    0.6172    0.0000 C   0  0
    4.5069    0.6069    0.0000 C   0  0
    5.2172    1.0241    0.0000 C   0  0
    5.2138    1.8483    0.0000 F   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 53 55  2  0
 54 56  2  0
 56 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C02802

> <Synonyms>
4-Fluorobenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluorobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(F)cc4

> <MMDid>
2165

> <Molecular_Formula>
C28H39FN7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.1320082

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   18.4100  -13.3604    0.0000 C   0  0
   18.4100  -12.0400    0.0000 C   0  0
   17.2054  -14.0587    0.0000 C   0  0
   19.6338  -14.0587    0.0000 C   0  0
   19.6146  -11.3415    0.0000 C   0  0
   17.1991  -11.3480    0.0000 O   0  0
   17.2054  -15.4685    0.0000 C   0  0
   19.6338  -15.4685    0.0000 C   0  0
   18.4100  -16.1796    0.0000 C   0  0
   18.4100  -17.5763    0.0000 N   0  3
   19.7481  -18.5548    0.0000 O   0  0
   17.1225  -18.5548    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8  9  1  0
M  CHG  2  10   1  12  -1
M  END
> <Source_Id>
C02803

> <Synonyms>
4-Nitroacetophenone
 p-Nitroacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Nitroacetophenone

> <Canonical_Smiles>
CC(=O)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
2166

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   19.5984  -13.7582    0.0000 C   0  0
   18.3871  -14.4539    0.0000 C   0  0
   20.8160  -14.4539    0.0000 C   0  0
   17.1760  -13.7582    0.0000 C   0  0
   20.8097  -15.8584    0.0000 O   0  0
   22.0273  -13.7516    0.0000 O   0  0
   15.9582  -14.4539    0.0000 C   0  0
   14.7471  -13.7582    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C02804
5-HYDROXYPENTANOATE
LMFA01050010
DB04781

> <Synonyms>
5-Hydroxypentanoate
5-hydroxypentanoate
LMFA01050010
5-hydroxyvaleric acid

> <Source>
KEGG_Compound
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
5-Hydroxypentanoate

> <Canonical_Smiles>
OCCCCC(=O)O

> <MMDid>
2167

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   16.5992  -14.4640    0.0000 C   0  0
   16.5992  -15.8726    0.0000 C   0  0
   17.8223  -13.7469    0.0000 O   0  0
   15.3763  -13.7660    0.0000 C   0  0
   17.8286  -16.5834    0.0000 C   0  0
   15.3763  -16.5834    0.0000 C   0  0
   19.0515  -14.4575    0.0000 C   0  0
   14.1725  -14.4640    0.0000 C   0  0
   15.3763  -12.4465    0.0000 O   0  0
   19.0259  -15.8661    0.0000 C   0  0
   17.8414  -17.9727    0.0000 O   0  0
   14.1725  -15.8726    0.0000 C   0  0
   15.3763  -17.9792    0.0000 O   0  0
   20.2553  -13.7532    0.0000 C   0  0
   12.9624  -13.7660    0.0000 O   0  0
   20.2362  -16.5578    0.0000 O   0  0
   21.4654  -14.4447    0.0000 C   0  0
   20.2490  -12.3702    0.0000 C   0  0
   22.6692  -13.7532    0.0000 C   0  0
   21.4463  -11.6594    0.0000 C   0  0
   22.6564  -12.3509    0.0000 C   0  0
   23.8602  -11.6466    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 14 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
  7 10  2  0
  8 12  1  0
 20 21  2  0
M  END
> <Source_Id>
C02806

> <Synonyms>
8-Hydroxykaempferol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxykaempferol

> <Canonical_Smiles>
OC1=C(Oc2c(O)c(O)cc(O)c2C1=O)c3ccc(O)cc3

> <MMDid>
2168

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   28.7701  -20.7605    0.0000 C   0  0
   27.5741  -20.0842    0.0000 C   0  0
   29.9600  -20.0717    0.0000 C   0  0
   28.7701  -22.1383    0.0000 C   0  0
   27.9247  -18.6941    0.0000 C   0  0
   26.3906  -20.7605    0.0000 C   0  0
   29.6155  -18.6941    0.0000 C   0  0
   31.1622  -20.7544    0.0000 C   0  0
   27.5741  -22.8333    0.0000 C   0  0
   29.9725  -22.8333    0.0000 C   0  0
   27.0919  -17.6170    0.0000 O   0  0
   26.3906  -22.1383    0.0000 C   0  0
   30.4483  -17.6232    0.0000 O   0  0
   31.1435  -22.1320    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  5  7  1  0
  9 12  2  0
 10 14  2  0
M  END
> <Source_Id>
C02807
ACENAPHTHENEQUINONE

> <Synonyms>
Acenaphthenequinone
 Acenaphthoquinone
 1,2-Diketoacenaphthene
acenaphthenequinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acenaphthenequinone

> <Canonical_Smiles>
O=C1C(=O)c2cccc3cccc1c23

> <MMDid>
2169

> <Molecular_Formula>
C12H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.03678

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   23.1845  -15.7988    0.0000 C   0  0  2  0  0  0
   23.7743  -14.1316    0.0000 N   0  0
   22.0409  -15.1488    0.0000 O   0  0
   23.1845  -17.1050    0.0000 C   0  0
   24.8997  -13.4575    0.0000 C   0  0
   22.6186  -13.4575    0.0000 C   0  0
   20.9093  -15.7988    0.0000 C   0  0  1  0  0  0
   22.0409  -17.7670    0.0000 C   0  0
   24.8997  -12.1334    0.0000 N   0  0
   26.0374  -14.1075    0.0000 O   0  0
   22.6186  -12.1334    0.0000 C   0  0
   20.9093  -17.1050    0.0000 C   0  0  2  0  0  0
   19.7777  -15.1427    0.0000 C   0  0
   23.7683  -11.4773    0.0000 C   0  0
   19.7418  -18.2666    0.0000 N   0  0
   19.7777  -13.8366    0.0000 O   0  0
   18.6402  -15.8048    0.0000 O   0  0
   23.7743  -10.1712    0.0000 N   0  0
   17.6953  -18.2666    0.0000 C   0  0
   17.0453  -17.1289    0.0000 C   0  0
   17.0393  -19.3979    0.0000 O   0  0
   15.7332  -17.1289    0.0000 C   0  0
   15.0832  -15.9914    0.0000 C   0  0
   15.0771  -18.2604    0.0000 N   0  0
   13.7712  -15.9914    0.0000 C   0  0
   12.9466  -18.2425    0.0000 C   0  0
   12.8201  -14.8718    0.0000 N   0  0
   12.4469  -19.4281    0.0000 C   0  0
   12.4530  -17.1591    0.0000 O   0  0
   11.5141  -14.8659    0.0000 C   0  0
   13.9823  -13.8496    0.0000 C   0  0
   10.8641  -13.7343    0.0000 N   0  0
   10.8580  -15.9975    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  1
  9 14  2  0
 12 15  1  6
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 27 31  1  0
 30 32  1  0
 30 33  2  0
  8 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C02808

> <Synonyms>
Acetylblasticidin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetylblasticidin S

> <Canonical_Smiles>
CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)NC(=O)C)C(=N)N

> <MMDid>
2170

> <Molecular_Formula>
C19H28N8O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.213182

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   18.1243  -14.8382    0.0000 C   0  0
   18.1243  -13.5032    0.0000 C   0  0
   16.9653  -15.5119    0.0000 C   0  0
   20.4363  -14.8382    0.0000 N   0  0
   19.2773  -12.8297    0.0000 N   0  0
   16.9653  -12.8419    0.0000 C   0  0
   15.8244  -14.8382    0.0000 C   0  0
   20.4363  -13.5032    0.0000 C   0  0
   15.8244  -13.5032    0.0000 C   0  0
   14.6775  -15.4876    0.0000 S   0  0
   22.1994  -12.8081    0.0000 N   0  0
   13.5366  -14.8261    0.0000 C   0  0
   14.6715  -16.8104    0.0000 O   0  0
   23.2703  -13.5396    0.0000 C   0  0
   12.3898  -15.4816    0.0000 C   0  0
   24.4112  -12.8843    0.0000 O   0  0
   23.2703  -14.8625    0.0000 O   0  0
   11.2489  -14.8139    0.0000 C   0  0
   25.6981  -13.5458    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
  5  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C02809

> <Synonyms>
Albendazole S-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albendazole S-oxide

> <Canonical_Smiles>
CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1

> <MMDid>
2171

> <Molecular_Formula>
C12H15N3O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.083413

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   19.6546  -14.3987    0.0000 C   0  0  1  0  0  0
   19.6372  -15.7987    0.0000 C   0  0  2  0  0  0
   18.4525  -13.6861    0.0000 C   0  0
   20.8801  -13.7154    0.0000 C   0  0  1  0  0  0
   18.4234  -16.4809    0.0000 C   0  0
   20.9093  -16.5099    0.0000 C   0  0
   19.2696  -16.9133    0.0000 O   0  0
   17.2331  -14.3753    0.0000 C   0  0
   22.0761  -14.4337    0.0000 C   0  0
   20.8275  -12.3149    0.0000 N   0  0
   17.2215  -15.7754    0.0000 C   0  0
   18.4175  -17.8869    0.0000 O   0  0
   22.0587  -15.8337    0.0000 C   0  0
   20.9560  -17.9102    0.0000 O   0  0
   16.0193  -13.6687    0.0000 C   0  0
   23.3016  -13.7503    0.0000 O   0  0
   22.0528  -11.6330    0.0000 C   0  0
   19.6254  -11.5980    0.0000 C   0  0
   16.0077  -16.4692    0.0000 C   0  0
   23.2608  -16.5449    0.0000 C   0  0
   14.8126  -14.3694    0.0000 C   0  0
   16.0251  -12.3384    0.0000 C   0  0
   14.8067  -15.7697    0.0000 C   0  0
   16.0077  -17.8754    0.0000 O   0  0
   24.4863  -15.8687    0.0000 N   0  0
   23.2434  -17.9511    0.0000 O   0  0
   13.5989  -13.6628    0.0000 C   0  0
   13.5989  -16.4692    0.0000 C   0  0
   12.3795  -14.3694    0.0000 C   0  0
   12.3795  -15.7697    0.0000 C   0  0
   13.6046  -17.8695    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 15 21  2  0
 15 22  1  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 23 28  1  0
 27 29  2  0
 28 30  2  0
 28 31  1  0
  8 11  2  0
  9 13  2  0
 21 23  1  0
 29 30  1  0
M  END
> <Source_Id>
C02811

> <Synonyms>
Anhydrotetracycline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anhydrotetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
2172

> <Molecular_Formula>
C22H22N2O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.142703

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.3328  -15.0796    0.0000 C   0  0
   17.9170  -15.0796    0.0000 C   0  0
   19.7575  -13.7669    0.0000 C   0  0
   20.1629  -16.2059    0.0000 O   0  0
   17.4728  -13.7411    0.0000 C   0  0  2  0  0  0
   17.1124  -16.2188    0.0000 O   0  0
   18.6055  -12.9302    0.0000 O   0  0
   21.0960  -13.3421    0.0000 O   0  0
   21.5594  -16.2694    0.0000 S   0  0
   16.1472  -13.3292    0.0000 C   0  0
   22.8860  -16.2694    0.0000 O   0  0
   21.5531  -14.8730    0.0000 O   0  0
   21.5531  -17.6725    0.0000 O   0  0
   15.3042  -14.4426    0.0000 C   0  0
   15.7161  -11.9971    0.0000 O   0  0
   13.9140  -14.2624    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  1
  9 11  1  0
  9 12  2  0
  9 13  2  0
 10 14  1  0
 10 15  1  0
 14 16  1  0
  5  7  1  0
M  END
> <Source_Id>
C02812

> <Synonyms>
Ascorbate 2-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ascorbate 2-sulfate

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=O)C(=C1O)OS(=O)(=O)O

> <MMDid>
2173

> <Molecular_Formula>
C6H8O9S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.988906

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5103    0.2966    0.0000 C   0  0
   -0.1448    0.6724    0.0000 C   0  0
    0.5103   -0.4621    0.0000 C   0  0
    1.1586    0.6724    0.0000 O   0  0
   -0.7966    0.2966    0.0000 C   0  0
   -0.1483    1.4207    0.0000 O   0  0
   -0.1448   -0.8448    0.0000 C   0  0
   -0.7966   -0.4621    0.0000 C   0  0
   -0.1483   -1.5931    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7  8  2  0
M  END
> <Source_Id>
C02814
CPD-8130

> <Synonyms>
Benzene-1,2,4-triol
 Hydroxyhydroquinone
 1,2,4-Benzenetriol
 1,2,4-Trihydroxybenzene
 Hydroxyquinol
1,2,4-benzenetriol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzene-1,2,4-triol

> <Canonical_Smiles>
Oc1ccc(O)c(O)c1

> <MMDid>
2174

> <Molecular_Formula>
C6H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.031695

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   17.1207  -13.7093    0.0000 C   0  0
   17.9131  -14.4082    0.0000 C   0  0
   18.6781  -13.7093    0.0000 C   0  0
   17.1207  -15.2613    0.0000 C   0  0
   16.0270  -13.4727    0.0000 Cl  0  0
   19.4707  -14.4082    0.0000 C   0  0
   17.9131  -15.9548    0.0000 C   0  0
   17.4083  -12.9388    0.0000 Cl  0  0
   18.6781  -15.2613    0.0000 C   0  0
   20.5438  -13.1755    0.0000 C   0  0
   18.5358  -12.4947    0.0000 Cl  0  0
   16.1465  -16.6757    0.0000 C   0  0
   15.8138  -15.5955    0.0000 Cl  0  0
   19.4707  -15.9548    0.0000 C   0  0
   20.8615  -14.1676    0.0000 Cl  0  0
   18.2103  -17.1161    0.0000 Cl  0  0
   19.9480  -15.0963    0.0000 Cl  0  0
   21.6556  -13.1811    0.0000 Cl  0  0
   20.8796  -12.1738    0.0000 Cl  0  0
   15.2109  -17.4243    0.0000 O   0  0
   20.5438  -16.4392    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 12 20  1  0
 14 21  1  0
  4  9  1  0
  6 10  1  0
  7 12  1  0
  7 14  1  0
  9 14  1  0
M  END
> <Source_Id>
C02817
HMDB01219
CHLORDECONE-ALCOHOL
C02817

> <Synonyms>
Chlordecone alcohol
Chlordecone alcohol
chlordecone alcohol
Chlordecone alcohol

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chlordecone alcohol

> <Canonical_Smiles>
OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl

> <MMDid>
2175

> <Molecular_Formula>
C10H2Cl10O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
10

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.6990921

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   27.3092  -18.3752    0.0000 C   0  0  1  0  0  0
   27.3031  -19.7536    0.0000 C   0  0  2  0  0  0
   28.5023  -17.6892    0.0000 C   0  0  2  0  0  0
   26.1039  -17.6953    0.0000 C   0  0
   27.2970  -17.0277    0.0000 C   0  0
   26.1102  -20.4520    0.0000 C   0  0  1  0  0  0
   29.6581  -19.7721    0.0000 C   0  0
   29.6642  -18.3628    0.0000 C   0  0
   28.5084  -16.3416    0.0000 C   0  0
   29.8374  -17.4094    0.0000 O   0  0
   24.9481  -18.3196    0.0000 C   0  0  1  0  0  0
   24.9668  -19.5867    0.0000 C   0  0  2  0  0  0
   26.1163  -21.8242    0.0000 C   0  0
   29.8126  -15.5814    0.0000 C   0  0
   27.3463  -15.6679    0.0000 O   0  0
   23.7429  -17.7263    0.0000 O   0  0
   23.7429  -20.4583    0.0000 C   0  0  2  0  0  0
   24.9297  -22.4978    0.0000 C   0  0
   31.1477  -16.4097    0.0000 O   0  0
   23.7429  -21.8179    0.0000 C   0  0
   22.5623  -19.7845    0.0000 C   0  0
   23.7676  -19.0674    0.0000 C   0  0
   32.3716  -15.8472    0.0000 C   0  0
   22.5623  -22.5041    0.0000 C   0  0
   21.4003  -20.4583    0.0000 C   0  0
   33.5213  -16.3231    0.0000 C   0  0
   32.3963  -14.4379    0.0000 O   0  0
   21.4003  -21.8179    0.0000 C   0  0
   20.2321  -22.4855    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
 12  6  1  1
  6 13  1  6
  9 14  1  0
  9 15  2  0
 11 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  1
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 28 29  2  0
  7  8  1  0
 11 12  1  0
 18 20  1  0
 25 28  1  0
M  END
> <Source_Id>
C02821
LMST02030093

> <Synonyms>
Cortisol 21-acetate
 Hydrocortisone acetate
 Cortell
LMST02030093

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cortisol 21-acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
2176

> <Molecular_Formula>
C23H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.21989

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    0.2828    0.2552    0.0000 C   0  0
    0.2793   -0.5138    0.0000 C   0  0
    0.9483    0.6379    0.0000 C   0  0  2  0  0  0
   -0.3897    0.6345    0.0000 C   0  0
    0.2793    1.0035    0.0000 C   0  0
   -0.3862   -0.9034    0.0000 C   0  0
    1.5931   -0.5241    0.0000 C   0  0
    1.5966    0.2621    0.0000 C   0  0
    0.9517    1.3862    0.0000 C   0  0
    1.6965    0.6379    0.0000 O   0  0
   -1.0345    0.2862    0.0000 C   0  0
   -1.0483   -0.5207    0.0000 C   0  0
   -0.3793   -1.6690    0.0000 C   0  0
    1.6828    1.8138    0.0000 C   0  0
    0.3034    1.7655    0.0000 O   0  0
   -1.7069    0.6172    0.0000 O   0  0
   -1.7035   -0.9069    0.0000 C   0  0
   -1.0414   -2.0448    0.0000 C   0  0
    2.4276    1.3517    0.0000 O   0  0
   -1.7035   -1.6655    0.0000 C   0  0
   -2.3621   -0.5310    0.0000 C   0  0
   -1.6897   -0.1310    0.0000 C   0  0
    3.1759    1.3552    0.0000 S   0  0
   -2.3621   -2.0483    0.0000 C   0  0
   -3.0103   -0.9069    0.0000 C   0  0
    3.1724    2.1034    0.0000 O   0  0
    3.9241    1.3552    0.0000 O   0  0
    3.1759    0.6034    0.0000 O   0  0
   -3.0103   -1.6655    0.0000 C   0  0
   -3.6621   -2.0379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  1  0
 23 27  2  0
 23 28  2  0
 24 29  1  0
 29 30  2  0
  7  8  1  0
 11 12  1  0
 18 20  1  0
 25 29  1  0
M  END
> <Source_Id>
C02822
LMST05020011

> <Synonyms>
Cortisol 21-sulfate
LMST05020011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cortisol 21-sulfate

> <Canonical_Smiles>
CC12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)COS(=O)(=O)O)C4(C)CC(O)C23

> <MMDid>
2177

> <Molecular_Formula>
C21H30O8S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.166141

$$$$

  SciTegic01210910582D

 93100  0  0  1  0            999 V2000
   29.7766  -31.0247    0.0000 Co  0  3
   28.4476  -29.7635    0.0000 N   0  0
   28.4476  -32.4212    0.0000 N   0  0
   31.1504  -29.8085    0.0000 N   0  0
   31.1204  -32.3911    0.0000 N   0  0
   31.8904  -41.1482    0.0000 N   0  0
   27.2241  -29.9585    0.0000 C   0  0  1  0  0  0
   28.6654  -28.5473    0.0000 C   0  0
   27.2241  -32.2409    0.0000 C   0  0
   28.6503  -33.6448    0.0000 C   0  0
   30.8876  -28.5847    0.0000 C   0  0
   32.3966  -29.9211    0.0000 C   0  0
   30.9027  -33.5997    0.0000 C   0  0
   32.3666  -32.2259    0.0000 C   0  0
   33.0541  -41.5161    0.0000 C   0  0
   31.1771  -42.1393    0.0000 C   0  0
   26.6608  -28.8399    0.0000 C   0  0  2  0  0  0
   26.0077  -30.2890    0.0000 C   0  0
   27.5543  -27.9690    0.0000 C   0  0  2  0  0  0
   29.7840  -28.1269    0.0000 C   0  0
   26.6608  -33.3445    0.0000 C   0  0  1  0  0  0
   27.5543  -34.2230    0.0000 C   0  0  1  0  0  0
   29.7840  -34.0802    0.0000 C   0  0
   31.9688  -27.9690    0.0000 C   0  0  2  0  0  0
   32.8922  -28.7874    0.0000 C   0  0  2  0  0  0
   32.8547  -31.0698    0.0000 C   0  0
   31.9838  -34.1930    0.0000 C   0  0  2  0  0  0
   32.8922  -33.3445    0.0000 C   0  0
   33.0465  -42.7399    0.0000 C   0  0
   34.1052  -40.9155    0.0000 C   0  0
   31.8904  -43.1227    0.0000 N   0  0
   23.8122  -28.8325    0.0000 C   0  0
   26.3305  -27.6313    0.0000 C   0  0
   27.5768  -26.7304    0.0000 C   0  0
   29.7766  -26.8730    0.0000 C   0  0
   25.3245  -33.4721    0.0000 C   0  0
   27.1893  -36.4342    0.0000 C   0  0
   28.4531  -36.9807    0.0000 C   0  0
   29.7766  -35.3190    0.0000 C   0  0
   31.9612  -26.7154    0.0000 C   0  0
   30.5574  -25.6164    0.0000 C   0  0
   34.1384  -28.7800    0.0000 C   0  0
   32.1114  -35.4316    0.0000 C   0  0
   34.0933  -33.0293    0.0000 C   0  0
   33.3500  -34.5156    0.0000 C   0  0
   34.1052  -43.3480    0.0000 C   0  0
   35.1638  -41.5161    0.0000 C   0  0
   26.2986  -45.3058    0.0000 C   0  0  2  0  0  0
   23.2041  -27.7589    0.0000 C   0  0
   26.5108  -26.1073    0.0000 C   0  0
   24.8890  -34.6208    0.0000 C   0  0
   25.9681  -36.7773    0.0000 C   0  0
   33.0348  -26.0923    0.0000 C   0  0
   34.7391  -27.6988    0.0000 C   0  0
   33.2375  -35.9421    0.0000 C   0  0
   35.1638  -42.7399    0.0000 C   0  0
   36.2223  -40.9155    0.0000 C   0  0
   25.9307  -44.1347    0.0000 C   0  0
   25.2399  -45.9065    0.0000 O   0  0
   21.9653  -27.7439    0.0000 N   0  0
   23.8272  -26.6927    0.0000 O   0  0
   26.5258  -24.8611    0.0000 C   0  0
   23.6654  -34.8235    0.0000 N   0  0
   25.6700  -35.5668    0.0000 O   0  0
   25.9607  -38.0236    0.0000 C   0  0
   33.0274  -24.8461    0.0000 N   0  0
   34.1160  -26.7078    0.0000 O   0  0
   35.9853  -27.6914    0.0000 C   0  0
   33.3577  -37.1733    0.0000 C   0  0
   36.2223  -43.3480    0.0000 C   0  0
   24.6995  -44.1197    0.0000 C   0  0
   26.6589  -43.1587    0.0000 O   0  0
   24.3241  -45.2758    0.0000 C   0  0  2  0  0  0
   25.4523  -24.2377    0.0000 N   0  0
   27.6068  -24.2528    0.0000 O   0  0
   24.8871  -38.6467    0.0000 N   0  0
   27.0193  -38.6543    0.0000 O   0  0
   36.6010  -26.6102    0.0000 N   0  0
   36.6158  -28.7724    0.0000 O   0  0
   32.3442  -37.8866    0.0000 N   0  0
   34.4987  -37.6915    0.0000 O   0  0
   23.9936  -43.1212    0.0000 O   0  0
   23.0703  -45.6962    0.0000 C   0  0
   24.8871  -39.9306    0.0000 C   0  0
   22.6348  -42.5206    0.0000 P   0  0
   22.8151  -46.9875    0.0000 O   0  0
   23.7685  -40.5761    0.0000 C   0  0
   23.7759  -41.8600    0.0000 O   0  0
   21.4938  -41.8600    0.0000 O   0  5
   21.7039  -43.4515    0.0000 O   0  0
   22.6649  -39.9306    0.0000 C   0  0
   34.3000  -30.5200    0.0000 C   0  0
   35.7000  -30.5200    0.0000 N   0  0
  1  3  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7 17  1  0
  7 18  1  6
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 17 33  1  6
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  6
 22 38  1  1
 23 39  1  0
 24 40  1  1
 24 41  1  6
 25 42  1  6
 27 43  1  6
 28 44  1  0
 28 45  1  0
 29 46  1  0
 30 47  2  0
 31 48  1  0
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 57  1  0
 48 58  1  0
 48 59  1  1
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  0
 73 59  1  1
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 82  1  0
 73 83  1  0
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
  7  9  1  0
 11 20  2  0
 13 23  1  0
 14 26  2  0
 17 19  1  0
 21 22  1  0
 24 25  1  0
 27 28  1  0
 29 31  1  0
 47 56  1  0
 71 73  1  0
 87 88  1  0
 92 93  3  0
  1 92  1  0
M  CHG  2   1   1  89  -1
M  END
> <Source_Id>
C02823

> <Synonyms>
Cyanocob(III)alamin
 Cyanocobalamin
 Dicopac
 Vitamin B12 complex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanocob(III)alamin

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co+]C#N)/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)([O-])OC
6C(O)[C@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
2178

> <Molecular_Formula>
C63H88CoN14O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1354.5674082

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.5881  -15.2851    0.0000 C   0  0
   17.5881  -13.9810    0.0000 N   0  0
   16.4635  -15.9311    0.0000 C   0  0
   18.7306  -15.9311    0.0000 C   0  0
   19.1672  -13.0181    0.0000 S   0  0
   16.4635  -17.2471    0.0000 C   0  0
   18.7306  -17.2471    0.0000 C   0  0
   19.7576  -14.2683    0.0000 O   0  0
   20.4713  -12.3481    0.0000 O   0  0
   18.4972  -11.6823    0.0000 O   0  0
   17.5881  -17.9111    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  5 10  2  0
  6 11  1  0
  7 11  1  0
M  END
> <Source_Id>
C02824
D02442

> <Synonyms>
Cyclohexylsulfamate
 Cyclohexylsulfamic acid
 Cylamic acid
 Cyclohexylamide sulfate
Cyclamic acid (USAN)
 Hexamic acid (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cyclohexylsulfamate

> <Canonical_Smiles>
OS(=O)(=O)NC1CCCCC1

> <MMDid>
2179

> <Molecular_Formula>
C6H13NO3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.061615

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   22.0682  -16.3882    0.0000 C   0  0
   20.7384  -15.9447    0.0000 N   0  0
   22.3573  -17.7631    0.0000 C   0  0
   22.8906  -15.2637    0.0000 N   0  0
   19.7039  -16.8763    0.0000 C   0  0
   20.7510  -14.5441    0.0000 C   0  0
   21.3037  -18.6818    0.0000 N   0  0
   23.6810  -18.2063    0.0000 C   0  0
   22.0875  -14.1329    0.0000 C   0  0
   19.9802  -18.2386    0.0000 C   0  0
   19.6331  -13.7090    0.0000 O   0  0
   24.7281  -17.2812    0.0000 C   0  0
   22.5373  -12.8094    0.0000 C   0  0  2  0  0  0
   18.9329  -19.1637    0.0000 C   0  0
   26.0518  -17.7181    0.0000 C   0  0
   23.9059  -12.5396    0.0000 C   0  0
   21.6120  -11.7621    0.0000 C   0  0
   17.5515  -18.8681    0.0000 C   0  0
   19.0613  -20.5708    0.0000 C   0  0
   27.0989  -16.7929    0.0000 N   0  0
   24.3555  -11.2160    0.0000 C   0  0
   16.8382  -20.0889    0.0000 C   0  0
   16.8447  -17.6473    0.0000 C   0  0
   17.7827  -21.1298    0.0000 N   0  0
   28.4226  -17.2363    0.0000 C   0  0
   15.4248  -20.0889    0.0000 C   0  0
   15.4441  -17.6410    0.0000 C   0  0
   29.4699  -16.3110    0.0000 N   0  0
   28.7052  -18.6047    0.0000 N   0  0
   14.7374  -18.8618    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  1
 14 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
  6  9  1  0
  7 10  1  0
 22 24  1  0
 27 30  1  0
M  END
> <Source_Id>
C02825

> <Synonyms>
Cypridina luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cypridina luciferin

> <Canonical_Smiles>
CC[C@H](C)C1=NC2=C(CCCNC(=N)N)NC(=CN2C1=O)c3c[nH]c4ccccc34

> <MMDid>
2180

> <Molecular_Formula>
C22H27N7O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.227708

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   15.4637  -13.8221    0.0000 S   0  0
   16.8669  -13.8350    0.0000 O   0  0
   15.4702  -12.4256    0.0000 O   0  0
   14.0606  -13.8221    0.0000 O   0  0
   15.4510  -15.2254    0.0000 O   0  0
   17.9417  -12.9340    0.0000 C   0  0
   19.1389  -13.6291    0.0000 C   0  0  2  0  0  0
   19.1389  -15.0388    0.0000 C   0  0  2  0  0  0
   20.3553  -12.9340    0.0000 O   0  0
   20.3553  -15.7339    0.0000 C   0  0  1  0  0  0
   17.9417  -15.7339    0.0000 O   0  0
   21.5783  -13.6291    0.0000 C   0  0  2  0  0  0
   21.5783  -15.0388    0.0000 C   0  0  2  0  0  0
   20.3553  -17.1306    0.0000 O   0  0
   22.7884  -12.9340    0.0000 O   0  0
   22.7884  -15.7339    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  1
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C02827

> <Synonyms>
D-Glucose 6-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucose 6-sulfate

> <Canonical_Smiles>
O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
2181

> <Molecular_Formula>
C6H12O9S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.020206

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
    0.1517    0.2690    0.0000 C   0  0  1  0  0  0
   -0.4724   -0.1448    0.0000 N   0  0
    0.1724    1.0138    0.0000 C   0  0
    0.7448   -0.1931    0.0000 C   0  0
   -1.0862    0.2931    0.0000 C   0  0
   -0.2621   -0.8655    0.0000 C   0  0
    1.2310    1.4379    0.0000 N   0  0
   -0.4690    1.4034    0.0000 O   0  0
    0.4966   -0.8724    0.0000 C   0  0
   -1.7966    0.0414    0.0000 C   0  0  1  0  0  0
   -1.0759    0.9724    0.0000 O   0  0
    1.9517    1.0517    0.0000 C   0  0  2  0  0  0
   -2.3793    0.5379    0.0000 C   0  0
   -1.8000   -0.7069    0.0000 N   0  0
    2.1862    0.3379    0.0000 C   0  0
    2.3793    1.6586    0.0000 C   0  0
   -3.0241    0.1552    0.0000 C   0  0
    1.7552   -0.2724    0.0000 C   0  0
    3.0966    1.4586    0.0000 C   0  0
    2.1276    2.3655    0.0000 O   0  0
   -3.0241   -0.5966    0.0000 C   0  0
   -3.6724    0.5379    0.0000 C   0  0
    2.1828   -0.8828    0.0000 C   0  0
    3.2828    0.7345    0.0000 Cl  0  0
   -3.6724   -0.9759    0.0000 C   0  0
   -4.3345    0.1552    0.0000 C   0  0
    1.8690   -1.5552    0.0000 N   0  0
   -4.3345   -0.5966    0.0000 C   0  0
    2.4035   -2.0828    0.0000 C   0  0
    2.2276   -2.7862    0.0000 N   0  0
    3.1448   -1.8828    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  7  1  1
 10 13  1  0
 10 14  1  6
 12 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
  6  9  1  0
 26 28  2  0
M  END
> <Source_Id>
C02828

> <Synonyms>
D-Phe-Pro-Arg-CH2Cl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Phe-Pro-Arg-CH2Cl

> <Canonical_Smiles>
N[C@H](Cc1ccccc1)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)CCl

> <MMDid>
2182

> <Molecular_Formula>
C21H31ClN6O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.21461671

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.3517    0.0586    0.0000 C   0  0
   -0.0931   -0.7310    0.0000 C   0  0
   -1.1759    0.0586    0.0000 N   0  0
    0.1345    0.7241    0.0000 C   0  0
   -0.7621   -1.2138    0.0000 N   0  0
   -1.4310   -0.7310    0.0000 C   0  0
    0.9552    0.6379    0.0000 C   0  0
    1.4379    1.3069    0.0000 O   0  0
    1.2897   -0.1138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  5  6  1  0
M  END
> <Source_Id>
C02835

> <Synonyms>
Imidazole-4-acetate
 Imidazoleacetic acid
 4-Imidazoleacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imidazole-4-acetate

> <Canonical_Smiles>
OC(=O)Cc1c[nH]cn1

> <MMDid>
2183

> <Molecular_Formula>
C5H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.042928

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   31.6428  -12.1232    0.0000 C   0  0  2  0  0  0
   31.3386  -10.7600    0.0000 C   0  0
   30.7594  -13.2054    0.0000 C   0  0
   33.0059  -12.4508    0.0000 N   0  0
   30.0808  -10.1400    0.0000 N   0  0
   32.4442   -9.8943    0.0000 O   0  0
   29.3554  -13.1937    0.0000 C   0  0
   28.8172  -10.7249    0.0000 C   0  0
   28.4954  -12.0881    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Source_Id>
C02837

> <Synonyms>
L-Lysine 1,6-lactam
 L-2-Amino-hexano-6-lactam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Lysine 1,6-lactam

> <Canonical_Smiles>
N[C@H]1CCCCNC1=O

> <MMDid>
2184

> <Molecular_Formula>
C6H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.094963

$$$$

  SciTegic01210910582D

 20 19  0  0  1  0            999 V2000
   26.3651  -16.2402    0.0000 C   0  0  1  0  0  0
   25.1467  -16.9398    0.0000 O   0  0
   27.5778  -16.9339    0.0000 C   0  0
   26.3594  -14.8352    0.0000 C   0  0
   23.9343  -16.2402    0.0000 C   0  0
   27.5835  -18.3389    0.0000 N   0  3
   27.5778  -14.1299    0.0000 C   0  0
   22.7218  -16.9398    0.0000 C   0  0
   23.9343  -14.8411    0.0000 O   0  0
   28.8662  -18.9684    0.0000 C   0  0
   26.3651  -19.0442    0.0000 C   0  0
   27.9450  -19.8313    0.0000 C   0  0
   27.5719  -12.7308    0.0000 O   0  0
   28.7903  -14.8352    0.0000 O   0  5
   21.5151  -16.2460    0.0000 C   0  0
   20.3083  -16.9455    0.0000 C   0  0
   19.0957  -16.2576    0.0000 C   0  0
   17.8832  -16.9514    0.0000 C   0  0
   16.6706  -16.2635    0.0000 C   0  0
   15.4581  -16.9631    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  CHG  2   6   1  14  -1
M  END
> <Source_Id>
C02838
HMDB00791
LMFA07070002

> <Synonyms>
L-Octanoylcarnitine
L-Octanoylcarnitine
LMFA07070002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Octanoylcarnitine

> <Canonical_Smiles>
CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
2185

> <Molecular_Formula>
C15H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.209659

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   17.7877  -15.1200    0.0000 C   0  0
   18.9968  -15.8210    0.0000 C   0  0
   16.5723  -15.8210    0.0000 C   0  0
   17.7877  -13.7181    0.0000 O   0  0
   20.2056  -15.1200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C02845
HMDB00474

> <Synonyms>
Methyl ethyl ketone
 Ethyl methyl ketone
 2-Butanone
 MEK
Butanone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methyl ethyl ketone

> <Canonical_Smiles>
CCC(=O)C

> <MMDid>
2186

> <Molecular_Formula>
C4H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.057515

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.4100  -14.3863    0.0000 C   0  0
   17.2003  -15.0776    0.0000 C   0  0
   19.6262  -15.0776    0.0000 C   0  0
   18.4037  -12.9909    0.0000 N   0  0
   17.2003  -16.4859    0.0000 C   0  0
   19.6262  -16.4859    0.0000 C   0  0
   19.7469  -12.0132    0.0000 C   0  0
   17.1938  -12.0897    0.0000 C   0  0
   18.4100  -17.1963    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
M  END
> <Source_Id>
C02846
HMDB01020
NN-DIMETHYLANILINE
C02846

> <Synonyms>
N,N-Dimethylaniline
 Dimethylaminobenzene
 N,N-Dimethylbenzenamine
N,N-Dimethylaniline
N,N-dimethylaniline
N,N-Dimethylaniline

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N,N-Dimethylaniline

> <Canonical_Smiles>
CN(C)c1ccccc1

> <MMDid>
2187

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    0.1517    0.2069    0.0000 C   0  0  1  0  0  0
    0.8690   -0.2069    0.0000 C   0  0  1  0  0  0
   -0.5621   -0.2069    0.0000 C   0  0  2  0  0  0
    0.1517    1.0310    0.0000 O   0  0
    1.5828    0.2069    0.0000 C   0  0  1  0  0  0
    0.8690   -1.0310    0.0000 O   0  0
   -1.2759    0.2069    0.0000 C   0  0
   -0.5621   -1.0310    0.0000 O   0  0
    2.2966   -0.2069    0.0000 C   0  0
    1.5828    1.0310    0.0000 O   0  0
   -1.9897   -0.2069    0.0000 N   0  0
    3.0103    0.2069    0.0000 O   0  0
   -2.7034    0.2069    0.0000 C   0  0
   -3.4207   -0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  6
  7 11  2  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C02852

> <Synonyms>
N-Ethylglycocyamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Ethylglycocyamine

> <Canonical_Smiles>
CC\N=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <MMDid>
2188

> <Molecular_Formula>
C8H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.110674

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.6061  -15.1116    0.0000 C   0  0
   17.6061  -16.3592    0.0000 C   0  0
   16.5302  -14.4877    0.0000 O   0  0
   18.6877  -14.4935    0.0000 C   0  0
   15.4600  -16.3592    0.0000 C   0  0
   15.4600  -15.1116    0.0000 C   0  0
   20.3774  -15.1289    0.0000 N   0  0
   21.4590  -14.5050    0.0000 C   0  0
   21.4590  -13.2631    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  6  2  0
M  END
> <Source_Id>
C02854

> <Synonyms>
N-Furfurylformamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Furfurylformamide

> <Canonical_Smiles>
O=CNCc1occc1

> <MMDid>
2189

> <Molecular_Formula>
C6H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.047679

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   15.1953  -15.4172    0.0000 P   0  0
   13.6400  -15.3694    0.0000 O   0  0
   16.4516  -15.4172    0.0000 O   0  0
   15.1953  -16.8012    0.0000 O   0  0
   15.1953  -14.1221    0.0000 O   0  0
   13.6400  -14.1628    0.0000 C   0  0
   17.9018  -16.2365    0.0000 C   0  0
   12.5994  -13.5651    0.0000 C   0  0  2  0  0  0
   19.0032  -15.6553    0.0000 C   0  0
   12.5994  -12.3584    0.0000 C   0  0
   11.0995  -14.2458    0.0000 N   0  0
   20.2138  -16.4503    0.0000 N   0  0
   13.6400  -11.7552    0.0000 O   0  0
   11.5534  -11.7552    0.0000 O   0  0
   21.6544  -15.4118    0.0000 C   0  0
   22.7612  -16.1865    0.0000 N   0  0
   21.6487  -14.2107    0.0000 N   0  0
   24.5581  -16.1811    0.0000 P   0  0
   25.8533  -16.1811    0.0000 O   0  0
   24.5581  -17.5852    0.0000 O   0  0
   24.5581  -14.7365    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
C02855

> <Synonyms>
N-Phospho-D-lombricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Phospho-D-lombricine

> <Canonical_Smiles>
N[C@H](COP(=O)(O)OCCNC(=N)NP(=O)(O)O)C(=O)O

> <MMDid>
2190

> <Molecular_Formula>
C6H16N4O9P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.039255

$$$$

  SciTegic01210910582D

 40 43  0  0  0  0            999 V2000
   19.1391  -15.0795    0.0000 C   0  0
   18.2033  -14.5940    0.0000 C   0  0
   20.6080  -14.3334    0.0000 O   0  0
   18.4460  -13.8714    0.0000 C   0  0
   16.6219  -15.2810    0.0000 O   0  0
   18.7837  -15.7429    0.0000 C   0  0
   21.3008  -15.5476    0.0000 C   0  0
   16.9950  -14.5347    0.0000 C   0  0
   19.0158  -12.9620    0.0000 O   0  0
   16.0414  -14.1261    0.0000 C   0  0
   20.3651  -15.0619    0.0000 C   0  0
   21.3008  -18.2779    0.0000 O   0  0
   16.6575  -13.2910    0.0000 N   0  0
   14.9339  -14.7776    0.0000 O   0  0
   20.7419  -16.3154    0.0000 N   0  0
   22.5387  -17.9404    0.0000 C   0  0
   17.1936  -11.9384    0.0000 C   0  0
   14.9339  -12.5684    0.0000 C   0  0
   23.7587  -18.3548    0.0000 C   0  0
   21.7866  -18.9946    0.0000 C   0  0
   14.2410  -11.3601    0.0000 O   0  0
   13.9982  -12.0887    0.0000 C   0  0
   24.8782  -17.9522    0.0000 C   0  0
   24.3925  -17.2355    0.0000 N   0  0
   22.7697  -18.6746    0.0000 C   0  0
   20.3968  -18.7969    0.0000 O   0  0
   12.7840  -12.0234    0.0000 C   0  0
   12.4108  -12.7697    0.0000 C   0  0
   14.2113  -13.2544    0.0000 O   0  0
   24.2326  -19.1190    0.0000 C   0  0
   26.0897  -16.4035    0.0000 C   0  0
   22.1822  -19.8523    0.0000 O   0  0
   11.8364  -11.6148    0.0000 C   0  0
   12.2983  -10.8508    0.0000 C   0  0
   11.5284  -12.7697    0.0000 O   0  0
   25.4705  -18.7813    0.0000 N   0  0
   26.7233  -15.2842    0.0000 C   0  0
   26.7412  -17.5170    0.0000 O   0  0
    9.8592  -12.1511    0.0000 N   0  0
   13.0861   -9.8321    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 22 29  1  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 30 36  1  0
 31 37  1  0
 31 38  2  0
 33 39  1  0
 34 40  1  0
  7 11  1  0
  8 10  1  0
 25 30  1  0
 28 33  1  0
M  END
> <Source_Id>
C02856

> <Synonyms>
N3'-Acetylapramycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N3'-Acetylapramycin

> <Canonical_Smiles>
CNC1C(O)C2OC(OC3C(O)C(O)C(N)CC3NC(=O)C)C(N)CC2OC1OC4OC(CO)C(N)C(O)C4O

> <MMDid>
2191

> <Molecular_Formula>
C23H43N5O12

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.290825

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.3448    0.1517    0.0000 C   0  0
   -0.3690   -0.2586    0.0000 O   0  0
    1.0586   -0.2586    0.0000 C   0  0
    0.3448    0.9793    0.0000 C   0  0
   -1.0862    0.1517    0.0000 C   0  0
    1.0586   -1.0862    0.0000 N   0  3
    1.0586    1.3897    0.0000 C   0  0
   -1.8000   -0.2586    0.0000 C   0  0
   -1.0862    0.9793    0.0000 O   0  0
    1.7724   -1.4966    0.0000 C   0  0
    0.3448   -1.4966    0.0000 C   0  0
    1.2724   -1.8828    0.0000 C   0  0
    1.0586    2.2138    0.0000 O   0  0
    1.7724    0.9793    0.0000 O   0  5
   -2.5138    0.1517    0.0000 C   0  0
   -3.2276   -0.2586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 15 16  1  0
M  CHG  2   6   1  14  -1
M  END
> <Source_Id>
C02862
HMDB02013

> <Synonyms>
O-Butanoylcarnitine
Butyrylcarnitine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
O-Butanoylcarnitine

> <Canonical_Smiles>
CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
2192

> <Molecular_Formula>
C11H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.147059

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    9.6284   -5.3910    0.0000 N   0  0
   10.6982   -6.1393    0.0000 C   0  0
    8.3365   -5.8178    0.0000 C   0  0  1  0  0  0
   10.1137   -3.9881    0.0000 C   0  0
   11.9374   -5.2215    0.0000 C   0  0
   10.6926   -7.5658    0.0000 N   0  0
    7.9038   -7.0746    0.0000 C   0  0  1  0  0  0
    7.1966   -4.9585    0.0000 O   0  0
   11.5692   -3.9998    0.0000 N   0  0
   13.2002   -5.7827    0.0000 C   0  0
   12.0954   -8.1562    0.0000 C   0  0
    6.5126   -7.0746    0.0000 C   0  0  1  0  0  0
    8.5645   -8.2145    0.0000 O   0  0
    6.0858   -5.7595    0.0000 C   0  0  1  0  0  0
   13.2238   -7.2735    0.0000 N   0  0
   14.3107   -4.9527    0.0000 N   0  0
    4.7530   -5.3209    0.0000 C   0  0
   15.5970   -5.5021    0.0000 C   0  0
   14.2871   -3.5613    0.0000 C   0  0
    3.7124   -6.2564    0.0000 O   0  0
    5.6942   -8.2088    0.0000 N   0  0
    6.3841   -9.4129    0.0000 C   0  0
    5.6766  -10.6230    0.0000 C   0  0  2  0  0  0
    7.7811   -9.3489    0.0000 O   0  0
    6.3724  -11.8273    0.0000 C   0  0
    7.7694  -11.8273    0.0000 C   0  0
    8.4592  -13.0374    0.0000 C   0  0
    8.4709  -10.6289    0.0000 C   0  0
    9.8505  -13.0432    0.0000 C   0  0
    9.8622  -10.6289    0.0000 C   0  0
   10.5520  -11.8390    0.0000 C   0  0
   11.9491  -11.8448    0.0000 O   0  0
    4.2795  -10.6173    0.0000 N   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 14 17  1  1
 16 18  1  0
 16 19  1  0
 17 20  1  0
  5  9  1  0
 11 15  1  0
 12 14  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 30 31  1  0
 23 33  1  6
 12 21  1  6
M  END
> <Source_Id>
C02864

> <Synonyms>
O-Demethylpuromycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Demethylpuromycin

> <Canonical_Smiles>
CN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)[C@H]3O

> <MMDid>
2193

> <Molecular_Formula>
C21H27N7O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.207368

$$$$

  SciTegic01210910582D

 29 29  0  0  1  0            999 V2000
   -0.5655    0.2138    0.0000 C   0  0
   -1.2828   -0.2000    0.0000 C   0  0
   -0.5655    1.0379    0.0000 C   0  0
    0.1483   -0.2000    0.0000 O   0  0
   -1.9966    0.2138    0.0000 C   0  0
   -1.2828   -1.0241    0.0000 O   0  0
   -1.2828    1.4517    0.0000 C   0  0
    0.1483    1.4517    0.0000 O   0  0
    0.8621    0.2138    0.0000 C   0  0
   -1.9931    1.0345    0.0000 C   0  0
   -1.9966   -1.4345    0.0000 C   0  0
    0.1483    2.2759    0.0000 C   0  0
    1.5759   -0.2000    0.0000 C   0  0  1  0  0  0
    0.8621    1.0379    0.0000 O   0  0
   -2.7069    1.4483    0.0000 C   0  0
    1.5759   -1.0241    0.0000 C   0  0  2  0  0  0
    2.2897    0.2138    0.0000 O   0  0
   -2.7069    2.2724    0.0000 C   0  0
    2.2897   -1.4345    0.0000 C   0  0  1  0  0  0
    0.8621   -1.4345    0.0000 O   0  0
   -3.4241    2.6862    0.0000 C   0  0
    2.2897   -2.2621    0.0000 C   0  0  1  0  0  0
    3.0069   -1.0241    0.0000 O   0  0
   -4.1379    2.2724    0.0000 O   0  0
   -3.4276    3.5138    0.0000 O   0  0
    3.0069   -2.6724    0.0000 C   0  0
    1.5759   -2.6724    0.0000 O   0  0
    3.7207   -2.2621    0.0000 O   0  0
    3.0069   -3.5000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 13 16  1  0
 13 17  1  6
 15 18  2  0
 16 19  1  0
 16 20  1  6
 18 21  1  0
 19 22  1  0
 19 23  1  6
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  1
 26 28  1  0
 26 29  2  0
  7 10  1  0
M  END
> <Source_Id>
C02866

> <Synonyms>
O-Sinapoylglucarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Sinapoylglucarate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)cc(OC)c1OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O

> <MMDid>
2194

> <Molecular_Formula>
C17H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.09548

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -0.3138   -1.3931    0.0000 C   0  0
   -0.3138   -0.6414    0.0000 C   0  0
   -0.9621   -1.7690    0.0000 C   0  0
    0.3448   -1.7690    0.0000 C   0  0
    0.3345   -0.2655    0.0000 O   0  0
   -0.9655   -0.2690    0.0000 O   0  0
   -0.9621   -2.5241    0.0000 C   0  0
   -1.6103   -1.3931    0.0000 C   0  0
    0.3448   -2.5241    0.0000 C   0  0
    0.9931   -1.3897    0.0000 O   0  0
    0.3379    0.4862    0.0000 C   0  0
   -0.3138   -2.9103    0.0000 C   0  0
   -0.3103    0.8690    0.0000 C   0  0
    0.9966    0.8690    0.0000 C   0  0
   -0.3138   -3.6586    0.0000 O   0  0
   -0.3103    1.6276    0.0000 C   0  0
    0.9966    1.6276    0.0000 C   0  0
    0.3379    2.0035    0.0000 C   0  0
   -0.9621    2.0035    0.0000 C   0  0
    1.6448    2.0069    0.0000 O   0  0
    0.3345    2.7552    0.0000 C   0  0
    0.9828    3.1310    0.0000 O   0  0
   -0.3138    3.1276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  7 12  2  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
  9 12  1  0
 17 18  1  0
M  END
> <Source_Id>
C02868
LMPK13080001

> <Synonyms>
Orsellinate depside
 Lecanoric acid
LMPK13080001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Orsellinate depside

> <Canonical_Smiles>
Cc1cc(O)cc(O)c1C(=O)Oc2cc(C)c(C(=O)O)c(O)c2

> <MMDid>
2195

> <Molecular_Formula>
C16H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.073955

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   20.2552  -14.4472    0.0000 P   0  0
   18.8576  -14.4535    0.0000 O   0  0
   21.6530  -14.4472    0.0000 O   0  0
   20.2488  -13.0428    0.0000 O   0  0
   20.2552  -15.8448    0.0000 O   0  0
   17.6466  -15.1557    0.0000 C   0  0
   16.4292  -14.4535    0.0000 C   0  0
   17.6466  -16.5533    0.0000 O   0  0
   15.2182  -15.1557    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C02876
PROPIONYL-P

> <Synonyms>
Propanoyl phosphate
 Propionyl phosphate
propionyl-P

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Propanoyl phosphate

> <Canonical_Smiles>
CCC(=O)OP(=O)(O)O

> <MMDid>
2196

> <Molecular_Formula>
C3H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.003112

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
    6.0362  -11.4441    0.0000 C   0  0
    5.3045  -11.7610    0.0000 C   0  0
    6.0962  -10.6420    0.0000 N   0  0
    6.8204  -11.7434    0.0000 C   0  0
    4.5515  -11.4586    0.0000 C   0  0
    6.8693  -10.4599    0.0000 C   0  0
    7.2951  -11.1349    0.0000 C   0  0
    3.8415  -11.8129    0.0000 C   0  0
    4.4246  -10.6635    0.0000 N   0  0
    7.1578   -9.7379    0.0000 C   0  0
    4.3687   -8.9435    0.0000 N   0  0
    3.2712  -11.2856    0.0000 C   0  0
    3.6446  -10.5331    0.0000 C   0  0
    6.8624   -9.0208    0.0000 C   0  0
    4.4708   -8.1484    0.0000 C   0  0
    3.5736   -9.0844    0.0000 C   0  0
    3.3203   -9.8263    0.0000 C   0  0
    7.2248   -8.2961    0.0000 C   0  0
    6.0707   -8.8973    0.0000 N   0  0
    3.7503   -7.8074    0.0000 C   0  0
    5.1956   -7.7584    0.0000 C   0  0
    3.1940   -8.3803    0.0000 C   0  0
    6.6553   -7.7440    0.0000 C   0  0
    5.9409   -8.1174    0.0000 C   0  0
    3.7392   -6.9944    0.0000 C   0  0
    2.3927   -8.3803    0.0000 C   0  0
    6.6484   -6.9350    0.0000 C   0  0
    4.4402   -6.5840    0.0000 C   0  0
    8.0233   -8.1626    0.0000 C   0  0
    8.5646   -8.8201    0.0000 C   0  0
    6.5443  -12.5522    0.0000 C   0  0
    3.8089  -12.6087    0.0000 C   0  0
    3.1043  -12.9784    0.0000 C   0  0
    3.0718  -13.7741    0.0000 C   0  0
    2.3630  -14.1397    0.0000 O   0  0
    3.7397  -14.2002    0.0000 O   0  0
    2.4220  -11.3248    0.0000 C   0  0
    8.0696  -11.1723    0.0000 C   0  0
    5.2059   -9.7955    0.0000 Mg  0  2
    5.6542  -12.5375    0.0000 C   0  0  2  0  0  0
    7.0309  -13.2482    0.0000 O   0  0
    5.1890  -13.2481    0.0000 C   0  0
    4.3404  -13.2009    0.0000 O   0  0
    5.5725  -14.0058    0.0000 O   0  0
    5.1032  -14.7205    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  1  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  0
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  2  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  CHG  1  39   2
M  END
> <Source_Id>
C02880

> <Synonyms>
Protochlorophyllide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protochlorophyllide

> <Canonical_Smiles>
CCC1=C(C)\C\2=C\c3c(C=C)c(C)c4\C=C\5/N=C(C(=C5C)CCC(=O)O)C6=C7N([Mg+2]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
2197

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
715.142837

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   22.0424  -14.0003    0.0000 C   0  0  1  0  0  0
   22.4670  -15.3383    0.0000 C   0  0  2  0  0  0
   20.7107  -13.5629    0.0000 C   0  0
   23.1680  -13.1834    0.0000 O   0  0
   23.8756  -15.3383    0.0000 C   0  0  2  0  0  0
   21.7770  -16.4005    0.0000 O   0  0
   19.6686  -14.4956    0.0000 O   0  0
   24.3068  -14.0003    0.0000 C   0  0  2  0  0  0
   24.6991  -16.4005    0.0000 O   0  0
   18.2661  -14.4893    0.0000 P   0  0
   25.6319  -13.5629    0.0000 O   0  0
   16.8703  -14.4893    0.0000 O   0  0
   18.2726  -13.0933    0.0000 O   0  0
   18.2661  -15.8916    0.0000 O   0  0
   15.4678  -14.4893    0.0000 P   0  0
   14.0720  -14.4893    0.0000 O   0  0
   15.4678  -13.0933    0.0000 O   0  0
   15.4678  -15.8916    0.0000 O   0  0
   12.6694  -14.4893    0.0000 P   0  0
   11.2736  -14.4893    0.0000 O   0  0
   12.6694  -13.0933    0.0000 O   0  0
   12.6694  -15.8916    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  0
  8 11  1  1
 10 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  5  8  1  0
M  END
> <Source_Id>
C02884

> <Synonyms>
Ribose triphosphate
 D-Ribose 5-triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ribose triphosphate

> <Canonical_Smiles>
O[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
2198

> <Molecular_Formula>
C5H13O14P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.951821

$$$$

  SciTegic01210910582D

 26 25  0  0  1  0            999 V2000
   19.3971  -13.6005    0.0000 C   0  0  1  0  0  0
   20.5729  -12.9224    0.0000 C   0  0
   18.2277  -12.9224    0.0000 N   0  0
   19.4220  -15.1991    0.0000 C   0  0
   21.9662  -13.9178    0.0000 N   0  0
   20.5729  -11.5728    0.0000 O   0  0
   17.0521  -13.6005    0.0000 C   0  0
   18.1220  -15.9517    0.0000 S   0  0
   23.2910  -12.7545    0.0000 C   0  0
   15.8826  -12.9224    0.0000 C   0  0
   17.0521  -14.8865    0.0000 O   0  0
   18.1220  -17.3078    0.0000 C   0  0
   24.4604  -13.4263    0.0000 C   0  0
   14.7134  -13.6005    0.0000 C   0  0
   16.9527  -17.9857    0.0000 C   0  0
   24.4543  -14.8524    0.0000 O   0  0
   25.6299  -12.7484    0.0000 O   0  0
   13.5376  -12.9224    0.0000 C   0  0  1  0  0  0
   15.7769  -17.3078    0.0000 C   0  0
   12.3683  -13.6005    0.0000 C   0  0
   13.5376  -11.5728    0.0000 N   0  0
   14.6075  -17.9857    0.0000 C   0  0
   11.1989  -12.9224    0.0000 O   0  0
   12.3745  -14.8865    0.0000 O   0  0
   13.4382  -17.3078    0.0000 C   0  0
   12.2625  -17.9857    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  1
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  2  0
 22 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C02886

> <Synonyms>
S-Hexyl-glutathione
 S-Hexyl-L-glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Hexyl-glutathione

> <Canonical_Smiles>
CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
2199

> <Molecular_Formula>
C16H29N3O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.177708

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   23.8000  -20.5100    0.0000 C   0  0
   23.8000  -21.9100    0.0000 C   0  0
   25.0124  -22.6100    0.0000 C   0  0
   26.2249  -21.9100    0.0000 C   0  0
   26.2249  -20.5100    0.0000 C   0  0
   25.0124  -19.8100    0.0000 C   0  0
   27.4560  -19.7990    0.0000 O   0  0
   27.4560  -18.3990    0.0000 C   0  0
   27.4560  -22.6210    0.0000 O   0  0
   25.0124  -24.0098    0.0000 O   0  0
   23.7832  -24.7197    0.0000 C   0  0
   22.5876  -19.8100    0.0000 C   0  0
   21.3921  -20.5004    0.0000 C   0  0
   20.2047  -19.8149    0.0000 C   0  0
   19.0135  -20.5029    0.0000 O   0  0
   20.2045  -18.4102    0.0000 O   0  0
   17.8240  -19.8162    0.0000 C   0  0  1  0  0  0
   16.6339  -20.5035    0.0000 C   0  0
   17.8238  -18.4102    0.0000 C   0  0
   16.6309  -17.7216    0.0000 O   0  0
   19.0558  -17.6986    0.0000 O   0  0
   16.6339  -21.9035    0.0000 C   0  0
   15.4385  -22.5940    0.0000 O   0  0
   17.8687  -22.6165    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  3 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 15  1  1
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C02887

> <Synonyms>
Sinapoyl malate
 Sinapoyl-(S)-malate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapoyl malate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O

> <MMDid>
2200

> <Molecular_Formula>
C15H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.079435

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    0.4793    0.1793    0.0000 C   0  0  1  0  0  0
    1.1966   -0.2345    0.0000 C   0  0  1  0  0  0
   -0.2379   -0.2345    0.0000 C   0  0
    0.4793    1.0069    0.0000 O   0  0
    1.9172    0.1793    0.0000 C   0  0  2  0  0  0
    1.1966   -1.0621    0.0000 O   0  0
   -0.9552    0.1793    0.0000 C   0  0
   -0.2379   -1.0621    0.0000 O   0  0
    2.6345   -0.2345    0.0000 C   0  0
    1.9172    1.0069    0.0000 O   0  0
   -1.6724   -0.2345    0.0000 O   0  0
    3.3517    0.1793    0.0000 O   0  0
   -2.3897    0.1793    0.0000 P   0  0
   -3.1103   -0.2345    0.0000 O   0  0
   -2.3897    1.0069    0.0000 O   0  0
   -2.1759   -0.6207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C02888
HMDB06797

> <Synonyms>
Sorbose 1-phosphate
 L-Sorbose 1P
 L-xylo-Hexulose 1-phosphate
 L-Sorbose 1-phosphate
Sorbose 1-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sorbose 1-phosphate

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
2201

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   -0.1069    0.2276    0.0000 C   0  0  1  0  0  0
   -0.8310    0.6276    0.0000 C   0  0
    0.6069    0.6448    0.0000 N   0  0
   -0.1034   -0.5966    0.0000 C   0  0
   -0.8379    1.4552    0.0000 C   0  0
   -1.5414    0.2000    0.0000 C   0  0
    1.3207    0.2414    0.0000 C   0  0
    0.5966    1.4724    0.0000 C   0  0
    0.6207   -1.0035    0.0000 C   0  0
   -1.5655    1.8655    0.0000 C   0  0
   -0.1276    1.8793    0.0000 C   0  0
   -2.2690    0.6034    0.0000 C   0  0
    1.3310   -0.5862    0.0000 C   0  0
    0.6241   -1.8310    0.0000 C   0  0
   -2.2828    1.4345    0.0000 C   0  0
   -2.9759    0.1793    0.0000 O   0  0
    2.0448   -0.9966    0.0000 C   0  0
    1.3414   -2.2345    0.0000 C   0  0
   -3.0035    1.8345    0.0000 O   0  0
   -3.6966    0.5793    0.0000 C   0  0
    2.0552   -1.8172    0.0000 C   0  0
    2.7621   -0.5724    0.0000 O   0  0
   -3.7103    1.4103    0.0000 C   0  0
    2.7724   -2.2310    0.0000 O   0  0
    3.4793   -0.9759    0.0000 C   0  0
    3.4931   -1.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
M  END
> <Source_Id>
C02890

> <Synonyms>
Tetrahydropalmatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrahydropalmatine

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC

> <MMDid>
2202

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   31.7570   -7.9036    0.0000 N   0  3
   32.7437   -8.9020    0.0000 C   0  0
   30.5428   -7.2089    0.0000 C   0  0
   32.3994   -6.6602    0.0000 C   0  0
   33.9873   -8.2715    0.0000 C   0  0
   32.5919  -10.3498    0.0000 C   0  0
   29.3343   -7.9153    0.0000 C   0  0
   33.7770   -6.8878    0.0000 S   0  0
   35.2308   -8.9077    0.0000 C   0  0
   29.3343   -9.3164    0.0000 C   0  0
   28.1084   -7.2147    0.0000 C   0  0
   36.4042   -8.1547    0.0000 C   0  0
   28.1084  -10.0346    0.0000 N   0  0
   26.9057   -7.9153    0.0000 N   0  0
   37.6477   -8.7911    0.0000 O   0  0
   26.9057   -9.3164    0.0000 C   0  0
   25.6972  -10.0170    0.0000 C   0  0
   36.3343   -6.7215    0.0000 O   0  0
   30.5429  -10.0091    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 16 17  1  0
  5  8  1  0
 14 16  1  0
 12 18  2  0
 10 19  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C02892
CPD-7101

> <Synonyms>
Thiamin acetic acid
 Thiamine acetic acid
thiamine acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Thiamin acetic acid

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CC(=O)O)c2C)c(N)n1

> <MMDid>
2203

> <Molecular_Formula>
C12H15N4O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
279.092121

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.0931    0.1621    0.0000 C   0  0
   -0.0931   -0.5897    0.0000 C   0  0
   -0.7414    0.5345    0.0000 C   0  0
    0.5552    0.5345    0.0000 C   0  0
    0.5552   -0.9655    0.0000 C   0  0
   -1.3931    0.1621    0.0000 C   0  0
    1.2069    0.1621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
M  END
> <Source_Id>
C02893

> <Synonyms>
Unsaturated alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Unsaturated alcohol

> <Canonical_Smiles>
CC\C(=C/C)\CO

> <MMDid>
2204

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910582D

 40 44  0  0  0  0            999 V2000
   21.8396  -15.6449    0.0000 C   0  0
   20.6546  -14.9678    0.0000 N   0  0
   21.8220  -17.0049    0.0000 C   0  0
   23.0303  -14.9502    0.0000 N   0  0
   19.4754  -15.6624    0.0000 C   0  0
   20.6837  -13.5611    0.0000 C   0  0
   20.6663  -17.6997    0.0000 N   0  0
   23.0129  -17.6880    0.0000 C   0  0
   23.0245  -13.5785    0.0000 C   0  0
   19.4754  -17.0166    0.0000 C   0  0
   19.7322  -12.5745    0.0000 O   0  0
   24.1861  -16.9992    0.0000 C   0  0
   23.9525  -12.6270    0.0000 C   0  0
   18.2964  -17.7054    0.0000 C   0  0
   25.3711  -17.6821    0.0000 C   0  0
   24.1861  -15.6390    0.0000 C   0  0
   25.3477  -12.6270    0.0000 C   0  0
   18.2964  -19.0889    0.0000 C   0  0
   17.0998  -17.0166    0.0000 C   0  0
   26.5618  -17.0049    0.0000 C   0  0
   25.3594  -14.9502    0.0000 C   0  0
   26.0249  -13.8179    0.0000 C   0  0
   26.0482  -11.4597    0.0000 C   0  0
   17.0998  -19.7835    0.0000 C   0  0
   15.9148  -17.7054    0.0000 C   0  0
   26.5501  -15.6273    0.0000 C   0  0
   27.3908  -13.8413    0.0000 C   0  0
   27.4141  -11.4714    0.0000 C   0  0
   15.9148  -19.0889    0.0000 C   0  0
   28.0796  -12.6504    0.0000 C   0  0
   14.7298  -19.7661    0.0000 O   0  0
   29.5797  -12.6270    0.0000 O   0  0
   13.3298  -19.7661    0.0000 S   0  0
   13.3298  -18.3661    0.0000 O   0  0
   11.9299  -19.7661    0.0000 O   0  0
   13.3298  -21.1661    0.0000 O   0  0
   30.9797  -12.6270    0.0000 S   0  0
   30.9797  -11.2271    0.0000 O   0  0
   32.3797  -12.6270    0.0000 O   0  0
   30.9797  -14.0270    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
  6  9  1  0
  7 10  1  0
 21 26  2  0
 25 29  1  0
 28 30  2  0
 31 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 32 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
M  END
> <Source_Id>
C02894

> <Synonyms>
Watasenia luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Watasenia luciferin

> <Canonical_Smiles>
OS(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c5ccc(OS(=O)(=O)O)cc5)cc1

> <MMDid>
2205

> <Molecular_Formula>
C26H21N3O9S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.071924

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   -0.8828    0.2621    0.0000 C   0  0  1  0  0  0
   -0.1690   -0.1483    0.0000 C   0  0  1  0  0  0
   -1.5966   -0.1483    0.0000 C   0  0  1  0  0  0
   -0.8828    1.0897    0.0000 O   0  0
    0.5448    0.2621    0.0000 C   0  0
   -0.1690   -0.9759    0.0000 O   0  0
   -2.3103    0.2621    0.0000 C   0  0
   -1.5966   -0.9759    0.0000 O   0  0
    1.2621   -0.1483    0.0000 O   0  0
   -3.0276   -0.1483    0.0000 O   0  0
    1.9759    0.2621    0.0000 P   0  0
    2.6897   -0.1483    0.0000 O   0  0
    1.9759    1.0897    0.0000 O   0  0
    2.1897   -0.5345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C02895
C03509

> <Synonyms>
Xylitol 5-phosphate
L-Arabinitol 5-phosphate

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Xylitol 5-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
2206

> <Molecular_Formula>
C5H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.034807

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   15.9054  -16.2552    0.0000 C   0  0
   17.1081  -15.5896    0.0000 C   0  0
   15.9054  -17.6627    0.0000 C   0  0
   14.6833  -15.5640    0.0000 C   0  0
   17.3770  -14.2270    0.0000 C   0  0
   17.9975  -16.7157    0.0000 C   0  0
   17.3446  -17.9889    0.0000 N   0  0
   14.6833  -18.3728    0.0000 C   0  0
   13.4805  -16.2552    0.0000 C   0  0
   14.7341  -14.1502    0.0000 C   0  0
   18.6949  -13.7791    0.0000 C   0  0  1  0  0  0
   13.4805  -17.6627    0.0000 C   0  0
   15.8861  -13.4336    0.0000 C   0  0
   19.8338  -14.5853    0.0000 C   0  0
   19.0407  -12.4482    0.0000 N   0  0
   15.8861  -12.0387    0.0000 C   0  0
   20.9471  -13.7470    0.0000 C   0  0
   19.7894  -15.9735    0.0000 O   0  0
   20.5057  -12.4354    0.0000 C   0  0
   17.0890  -11.3349    0.0000 C   0  0
   14.6769  -11.3414    0.0000 C   0  0
   22.2715  -14.1565    0.0000 C   0  0
   21.3819  -11.3730    0.0000 O   0  0
   22.5851  -15.5130    0.0000 C   0  0
   23.2951  -13.2032    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
 11  5  1  6
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  2  0
 22 24  1  0
 22 25  2  0
  6  7  1  0
  9 12  1  0
 17 19  1  0
M  END
> <Source_Id>
C02899

> <Synonyms>
beta-Cyclopiazonate
 beta-Cyclopiazonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Cyclopiazonate

> <Canonical_Smiles>
CC(=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)C(=C3O)C(=O)C)c12)C

> <MMDid>
2207

> <Molecular_Formula>
C20H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.163043

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.9931    0.5138    0.0000 C   0  0
    0.2793    0.1000    0.0000 C   0  0  2  0  0  0
    0.9931    1.3379    0.0000 C   0  0
    1.2069   -0.2828    0.0000 C   0  0
    1.7069    0.1000    0.0000 O   0  0
   -0.4345    0.5138    0.0000 C   0  0
    0.2793   -0.7241    0.0000 C   0  0
   -1.1483    0.1000    0.0000 C   0  0
   -0.4310    1.3379    0.0000 O   0  0
   -0.4345   -1.1379    0.0000 C   0  0
   -1.1483   -0.7241    0.0000 C   0  0  1  0  0  0
   -1.8621   -1.1379    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  1
 10 11  1  0
M  END
> <Source_Id>
C02904
LMPR0102090011

> <Synonyms>
p-Menthane-3,8-diol
LMPR0102090011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
p-Menthane-3,8-diol

> <Canonical_Smiles>
C[C@@H]1CC[C@@H](C(O)C1)C(C)(C)O

> <MMDid>
2208

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   -1.2483   -0.0103    0.0000 C   0  0
   -1.2414   -0.8379    0.0000 C   0  0
   -0.5310    0.4103    0.0000 O   0  0
   -1.9621    0.4034    0.0000 C   0  0
   -0.5207   -1.2483    0.0000 C   0  0
   -1.9552   -1.2552    0.0000 C   0  0
    0.1862    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6793   -0.0138    0.0000 C   0  0
    0.1931   -0.8276    0.0000 C   0  0  1  0  0  0
   -0.5138   -2.0759    0.0000 O   0  0
   -2.6759   -0.8414    0.0000 C   0  0
   -1.9517   -2.0828    0.0000 O   0  0
    0.9034    0.4172    0.0000 C   0  0
   -3.3931    0.4000    0.0000 O   0  0
    0.9103   -1.2345    0.0000 O   0  0
    0.8931    1.2483    0.0000 C   0  0
    1.6207    0.0103    0.0000 C   0  0
    1.6069    1.6690    0.0000 C   0  0
    2.3345    0.4276    0.0000 C   0  0
    2.3310    1.2552    0.0000 C   0  0
    1.6035    2.4931    0.0000 O   0  0
    3.0517    0.0207    0.0000 O   0  0
    3.0414    1.6724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  7  9  1  0
  8 11  2  0
 19 20  1  0
M  END
> <Source_Id>
C02906

> <Synonyms>
Dihydromyricetin
 Ampelopsin
 (+)-Dihydromyricetin
 (+)-Ampelopsin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydromyricetin

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <MMDid>
2209

> <Molecular_Formula>
C15H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.05322

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   17.2146  -14.0962    0.0000 C   0  0
   17.2146  -15.4943    0.0000 C   0  0
   18.4220  -13.3845    0.0000 C   0  0
   16.0009  -13.4036    0.0000 C   0  0
   18.4347  -16.1932    0.0000 C   0  0
   16.0009  -16.1995    0.0000 C   0  0
   19.6421  -14.0899    0.0000 C   0  0
   14.8000  -14.0962    0.0000 C   0  0
   19.6929  -15.6022    0.0000 C   0  0
   14.8000  -15.4943    0.0000 C   0  0
   20.8430  -13.4036    0.0000 C   0  0
   22.0377  -14.1026    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  1  0
  7  9  2  0
  8 10  1  0
M  END
> <Source_Id>
C02909

> <Synonyms>
(2-Naphthyl)methanol
 2-Naphthalenemethanol
 2-Hydroxymethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2-Naphthyl)methanol

> <Canonical_Smiles>
OCc1ccc2ccccc2c1

> <MMDid>
2210

> <Molecular_Formula>
C11H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.073165

$$$$

  SciTegic01210910582D

  5  4  0  0  1  0            999 V2000
   17.7877  -15.1200    0.0000 C   0  0  1  0  0  0
   18.9968  -15.8210    0.0000 C   0  0
   16.5723  -15.8210    0.0000 C   0  0
   17.7877  -13.7181    0.0000 O   0  0
   20.2056  -15.1200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
M  END
> <Source_Id>
C02912
M_12ppd_DASH_R_c

> <Synonyms>
(R)-Propane-1,2-diol
 (R)-1,2-Propanediol
 (R)-Propylene glycol
(R)-Propane-1,2-diol

> <Source>
KEGG_Compound
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-Propane-1,2-diol

> <Canonical_Smiles>
C[C@@H](O)CO

> <MMDid>
2211

> <Molecular_Formula>
C3H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.05243

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   20.3704  -15.2462    0.0000 S   0  0
   18.9941  -15.2462    0.0000 O   0  0
   20.3641  -13.8699    0.0000 O   0  0
   21.7467  -15.2462    0.0000 O   0  0
   20.3641  -16.6287    0.0000 O   0  0
   17.4780  -15.2841    0.0000 C   0  0  2  0  0  0
   16.7613  -14.1046    0.0000 C   0  0
   16.8185  -16.4956    0.0000 C   0  0
   15.1884  -14.0855    0.0000 O   0  0
   17.4208  -12.8931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C02914

> <Synonyms>
(S)-2-O-Sulfolactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-2-O-Sulfolactate

> <Canonical_Smiles>
C[C@H](OS(=O)(=O)O)C(=O)O

> <MMDid>
2212

> <Molecular_Formula>
C3H6O6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.988511

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   -0.2966    0.2172    0.0000 C   0  0  1  0  0  0
   -1.0207    0.6172    0.0000 C   0  0
    0.4172    0.6345    0.0000 N   0  3
   -0.2931   -0.6034    0.0000 C   0  0
   -1.0276    1.4483    0.0000 C   0  0
   -1.7310    0.1897    0.0000 C   0  0
    1.1345    0.2310    0.0000 C   0  0
    0.4069    1.4621    0.0000 C   0  0
    0.9966    1.2241    0.0000 C   0  0
    0.4310   -1.0138    0.0000 C   0  0
   -1.7552    1.8552    0.0000 C   0  0
   -0.3138    1.8724    0.0000 C   0  0
   -2.4586    0.5931    0.0000 C   0  0
    1.1414   -0.5931    0.0000 C   0  0
    0.4345   -1.8379    0.0000 C   0  0
   -2.4724    1.4241    0.0000 C   0  0
   -3.2448    0.3241    0.0000 O   0  0
    1.8586   -1.0035    0.0000 C   0  0
    1.1552   -2.2414    0.0000 C   0  0
   -3.2655    1.6724    0.0000 O   0  0
   -3.7448    0.9897    0.0000 C   0  0
    1.8655   -1.8276    0.0000 C   0  0
    2.5724   -0.5793    0.0000 O   0  0
    2.5828   -2.2379    0.0000 O   0  0
    3.2897   -0.9862    0.0000 C   0  0
    3.3034   -1.8207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 12  1  0
 10 14  2  0
 13 16  2  0
 19 22  1  0
 20 21  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C02915

> <Synonyms>
(S)-N-Methylcanadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-N-Methylcanadine

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC

> <MMDid>
2213

> <Molecular_Formula>
C21H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
354.171083

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -0.7828    0.6103    0.0000 C   0  0
   -0.0690    0.1966    0.0000 C   0  0  2  0  0  0
   -0.7828    1.4345    0.0000 C   0  0
   -1.4966    0.1966    0.0000 C   0  0
   -0.0690   -0.6276    0.0000 C   0  0
    0.6483    0.6103    0.0000 N   0  0
   -1.4966    1.8448    0.0000 C   0  0
   -0.0690    1.8448    0.0000 C   0  0
   -2.2138    0.6103    0.0000 C   0  0
    0.6448   -1.0414    0.0000 C   0  0
    0.6483    1.4345    0.0000 C   0  0
   -2.2138    1.4345    0.0000 C   0  0
   -2.9276    0.1966    0.0000 O   0  0
    1.3621   -0.6276    0.0000 C   0  0
    0.6448   -1.8655    0.0000 C   0  0
   -2.9276    1.8483    0.0000 O   0  0
    2.0759   -1.0414    0.0000 C   0  0
    1.3621   -2.2793    0.0000 C   0  0
    2.0759   -1.8655    0.0000 C   0  0
    2.7897   -0.6276    0.0000 O   0  0
    2.7897   -2.2793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
  8 11  1  0
  9 12  1  0
 18 19  2  0
M  END
> <Source_Id>
C02916

> <Synonyms>
(S)-Norlaudanosoline
 (S)-Tetrahydropapaveroline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Norlaudanosoline

> <Canonical_Smiles>
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O

> <MMDid>
2214

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

  5  4  0  0  1  0            999 V2000
   17.7877  -15.1200    0.0000 C   0  0  2  0  0  0
   18.9968  -15.8210    0.0000 C   0  0
   16.5723  -15.8210    0.0000 C   0  0
   17.7877  -13.8581    0.0000 O   0  0
   20.2056  -15.1200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
M  END
> <Source_Id>
C02917
HMDB06213
M_12ppd_DASH_S_c

> <Synonyms>
(S)-Propane-1,2-diol
 (S)-1,2-Propanediol
 (S)-Propylene glycol
(S)-Propane-1,2-diol
(S)-Propane-1,2-diol

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Propane-1,2-diol

> <Canonical_Smiles>
C[C@H](O)CO

> <MMDid>
2215

> <Molecular_Formula>
C3H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.05243

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.2207    0.2931    0.0000 C   0  0
    0.2207   -0.5414    0.0000 C   0  0
   -0.5034    0.7069    0.0000 C   0  0
    0.9310    0.7103    0.0000 C   0  0
   -0.5034   -0.9655    0.0000 N   0  3
   -1.2207    0.2931    0.0000 C   0  0
    1.6517    0.2966    0.0000 N   0  0
    0.9276    1.5345    0.0000 O   0  0
   -1.2207   -0.5414    0.0000 C   0  0
   -0.5034   -1.7828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C02918
HMDB00699

> <Synonyms>
1-Methylnicotinamide
1-Methylnicotinamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Methylnicotinamide

> <Canonical_Smiles>
C[n+]1cccc(c1)C(=O)N

> <MMDid>
2216

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
137.072037

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   18.8846  -15.1831    0.0000 C   0  0
   20.1275  -15.8237    0.0000 C   0  0
   18.8846  -13.7352    0.0000 C   0  0
   17.7057  -15.8302    0.0000 O   0  0
   21.3511  -15.1190    0.0000 C   0  0
   20.1338  -17.0740    0.0000 O   0  0
   20.1403  -13.0177    0.0000 C   0  0
   17.7122  -13.0177    0.0000 O   0  0
   16.4884  -16.5221    0.0000 C   0  0  2  0  0  0
   21.3511  -13.7289    0.0000 C   0  0
   21.3383  -17.7724    0.0000 C   0  0
   17.7185  -11.7222    0.0000 C   0  0
   15.2713  -15.8237    0.0000 O   0  0
   16.4884  -17.9187    0.0000 C   0  0  1  0  0  0
   22.5619  -13.0368    0.0000 C   0  0
   14.0668  -16.5221    0.0000 C   0  0  1  0  0  0
   15.2713  -18.6107    0.0000 C   0  0  2  0  0  0
   17.6994  -18.6107    0.0000 O   0  0
   22.5684  -11.6402    0.0000 C   0  0
   14.0668  -17.9187    0.0000 C   0  0  2  0  0  0
   12.8688  -15.8237    0.0000 C   0  0
   15.2713  -20.0008    0.0000 O   0  0
   23.7792  -10.9483    0.0000 C   0  0
   12.8688  -18.6107    0.0000 O   0  0
   11.8054  -16.7207    0.0000 O   0  0
   24.9772  -11.6596    0.0000 O   0  0
   23.7792   -9.5581    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
  5 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  2  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 20 24  1  6
 21 25  1  0
 23 26  1  0
 23 27  2  0
  7 10  1  0
 17 20  1  0
M  END
> <Source_Id>
C02919

> <Synonyms>
4-O-beta-D-Glucosyl-sinapate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-O-beta-D-Glucosyl-sinapate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
2217

> <Molecular_Formula>
C17H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.1213

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   41.3686  -27.9240    0.0000 C   0  0
   42.5663  -28.6184    0.0000 C   0  0
   40.1453  -28.6184    0.0000 C   0  0
   41.3558  -26.5097    0.0000 C   0  0
   43.7640  -27.9305    0.0000 C   0  0
   42.5726  -30.0011    0.0000 C   0  0
   38.9222  -27.9178    0.0000 C   0  0
   40.2090  -30.0073    0.0000 O   0  0
   40.1325  -25.8025    0.0000 O   0  0
   44.9616  -28.6120    0.0000 C   0  0
   43.7640  -30.7017    0.0000 C   0  0
   38.9222  -26.5159    0.0000 C   0  0
   37.7052  -28.6248    0.0000 C   0  0
   44.9681  -30.0011    0.0000 C   0  0
   37.7052  -25.8217    0.0000 C   0  0
   36.5012  -27.9178    0.0000 C   0  0
   46.1722  -30.6890    0.0000 O   0  0
   36.5012  -26.5159    0.0000 C   0  0
   47.4332  -29.9185    0.0000 C   0  0
   35.3034  -25.8217    0.0000 O   0  0
   43.7611  -26.5300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
 10 14  2  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
  9 12  1  0
 11 14  1  0
 16 18  2  0
  5 21  1  0
M  END
> <Source_Id>
C02920
2-HYDROXYFORMONONETIN

> <Synonyms>
2'-Hydroxyformononetin
 2'-Hydroformononetin
2-hydroxyformononetin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxyformononetin

> <Canonical_Smiles>
COc1ccc(C2=COc3cc(O)ccc3C2=O)c(O)c1

> <MMDid>
2218

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   19.0420  -14.4514    0.0000 C   0  0
   20.2497  -15.1478    0.0000 C   0  0
   17.8150  -15.1478    0.0000 C   0  0
   19.0357  -13.0328    0.0000 C   0  0
   21.4448  -14.4514    0.0000 C   0  0
   20.2497  -16.5346    0.0000 C   0  0
   16.5882  -14.4449    0.0000 C   0  0
   17.8150  -16.5410    0.0000 O   0  0
   17.8087  -12.3234    0.0000 O   0  0
   22.6525  -15.1415    0.0000 C   0  0
   21.4384  -13.2047    0.0000 O   0  0
   21.4511  -17.2375    0.0000 C   0  0
   16.5882  -13.0391    0.0000 C   0  0
   15.3677  -15.1543    0.0000 C   0  0
   22.6525  -16.5346    0.0000 C   0  0
   15.3677  -12.3425    0.0000 C   0  0
   14.1663  -14.4449    0.0000 C   0  0
   14.1663  -13.0391    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  2  0
 13 16  2  0
 14 17  1  0
 16 18  1  0
  9 13  1  0
 12 15  1  0
 17 18  2  0
M  END
> <Source_Id>
C02921
2-HYDROXYISOFLAVONE

> <Synonyms>
2'-Hydroxyisoflavone
2-hydroxyisoflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxyisoflavone

> <Canonical_Smiles>
Oc1ccccc1C2=COc3ccccc3C2=O

> <MMDid>
2219

> <Molecular_Formula>
C15H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062995

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   16.6067  -14.0824    0.0000 C   0  0
   15.3839  -13.3910    0.0000 C   0  0
   17.8296  -13.3719    0.0000 C   0  0
   16.6067  -15.4910    0.0000 C   0  0
   14.1803  -14.0824    0.0000 C   0  0
   15.3839  -12.1354    0.0000 O   0  0
   19.0587  -14.0761    0.0000 C   0  0
   17.8231  -12.1163    0.0000 O   0  0
   15.3839  -16.2080    0.0000 C   0  0
   14.1803  -15.4910    0.0000 C   0  0
   14.1740  -11.4440    0.0000 C   0  0
   19.0652  -15.4973    0.0000 C   0  0
   12.9704  -16.1823    0.0000 O   0  0
   20.2751  -16.1952    0.0000 C   0  0
   17.8615  -16.2015    0.0000 O   0  0
   20.2751  -17.5907    0.0000 C   0  0
   21.4722  -15.5038    0.0000 C   0  0
   21.4787  -18.2949    0.0000 C   0  0
   22.6823  -16.1887    0.0000 C   0  0
   22.6823  -17.5844    0.0000 C   0  0
   23.8923  -18.2758    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  9 10  1  0
 19 20  1  0
M  END
> <Source_Id>
C02922

> <Synonyms>
2'-O-Methyllicodione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-O-Methyllicodione

> <Canonical_Smiles>
COc1cc(O)ccc1C(=O)CC(=O)c2ccc(O)cc2

> <MMDid>
2220

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.3655    0.2138    0.0000 C   0  0
   -0.2931    0.5862    0.0000 C   0  0
    0.3655   -0.5448    0.0000 C   0  0
    1.0138    0.5897    0.0000 O   0  0
   -0.9414    0.2138    0.0000 C   0  0
   -0.2931    1.3379    0.0000 C   0  0
   -0.2931   -0.9276    0.0000 C   0  0
    1.0172   -0.9207    0.0000 O   0  0
   -0.9414   -0.5448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C02923
CPD-111
DB03454

> <Synonyms>
2,3-Dihydroxytoluene
 3-Methylcatechol
3-methylcatechol
3-Methyl-Benzene-1,2-Diol

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,3-Dihydroxytoluene

> <Canonical_Smiles>
Cc1cccc(O)c1O

> <MMDid>
2221

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   21.7700  -16.6600    0.0000 C   0  0
   22.9791  -15.9591    0.0000 C   0  0
   20.5552  -15.9591    0.0000 C   0  0
   21.7642  -18.0618    0.0000 S   0  0
   24.1939  -16.6600    0.0000 O   0  0
   19.3518  -16.6658    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
M  END
> <Source_Id>
C02924
D00167

> <Synonyms>
Dimercaprol
 2,3-Mercaptopropanol
 2,3-Dimercapto-1-propanol
 British anti-lewisite
Dimercaprol (JP15/USP/INN)
 BAL (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dimercaprol

> <Canonical_Smiles>
OCC(S)CS

> <MMDid>
2222

> <Molecular_Formula>
C3H8OS2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.001657

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   17.8853  -15.1019    0.0000 C   0  0
   18.9866  -14.4667    0.0000 C   0  0
   16.7898  -14.4667    0.0000 C   0  0
   17.8853  -16.3722    0.0000 N   0  0
   18.9866  -13.2024    0.0000 O   0  0
   20.0822  -15.1019    0.0000 O   0  0
   16.7898  -13.2024    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  7  1  0
M  END
> <Source_Id>
C02926
HOMOSERINE-LACTONE
DB02624

> <Synonyms>
2-Aminobutan-4-olide
homoserine lactone
Homoserine Lactone

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-Aminobutan-4-olide

> <Canonical_Smiles>
NC1CCOC1=O

> <MMDid>
2223

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.9724    0.4931    0.0000 C   0  0
    1.6862    0.9069    0.0000 C   0  0
    0.2586    0.9069    0.0000 O   0  0
    0.9724   -0.3310    0.0000 C   0  0
    1.6897    1.7310    0.0000 C   0  0
    2.4000    0.4931    0.0000 C   0  0
   -0.4552    0.4966    0.0000 C   0  0
    1.6862   -0.7448    0.0000 O   0  0
    0.2552   -0.7414    0.0000 O   0  0
    0.9759    2.1448    0.0000 C   0  0
    2.4000   -0.3345    0.0000 O   0  0
    3.1172    0.9034    0.0000 O   0  0
   -1.1690    0.9103    0.0000 C   0  0
   -0.4586   -0.3310    0.0000 O   0  0
    0.9759    2.9690    0.0000 O   0  0
    0.2586    1.7310    0.0000 O   0  0
   -1.8862    0.4966    0.0000 C   0  0
   -1.8862   -0.3276    0.0000 C   0  0
   -1.1759   -0.7414    0.0000 C   0  0
   -2.6034   -0.7414    0.0000 C   0  0
   -1.1759   -1.5655    0.0000 C   0  0
   -2.6034   -1.5655    0.0000 C   0  0
   -1.8862   -1.9793    0.0000 C   0  0
   -0.4586   -1.9759    0.0000 O   0  0
   -1.8862   -2.8034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  1  0
 10 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 22 23  1  0
M  END
> <Source_Id>
C02927

> <Synonyms>
2-Caffeoylisocitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Caffeoylisocitrate

> <Canonical_Smiles>
OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(=O)O)C(=O)O

> <MMDid>
2224

> <Molecular_Formula>
C15H14O10

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.0587

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.1310    0.2241    0.0000 C   0  0  2  0  0  0
   -0.5862   -0.1862    0.0000 C   0  0
    0.8448   -0.1862    0.0000 C   0  0  1  0  0  0
    0.1310    1.0483    0.0000 O   0  0
   -1.3000    0.2241    0.0000 C   0  0
   -0.5862   -1.0138    0.0000 O   0  0
    1.5586    0.2241    0.0000 C   0  0
    0.8448   -1.0138    0.0000 O   0  0
   -2.0138   -0.1862    0.0000 O   0  0
   -1.3000    1.0483    0.0000 O   0  0
    2.2724   -0.1862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C02928

> <Synonyms>
2-Dehydro-D-xylonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-D-xylonate

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)C(=O)C(=O)O

> <MMDid>
2225

> <Molecular_Formula>
C5H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.03209

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.6436  -15.1190    0.0000 C   0  0
   18.4278  -14.4177    0.0000 C   0  0
   20.8530  -14.4177    0.0000 C   0  0
   19.6436  -16.5213    0.0000 C   0  0
   17.2184  -15.1190    0.0000 C   0  0
   22.0625  -15.1253    0.0000 O   0  0
   20.8465  -13.0217    0.0000 O   0  0
   16.0026  -14.4177    0.0000 C   0  0
   16.0089  -13.0217    0.0000 O   0  0
   14.7931  -15.1253    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C02930

> <Synonyms>
2-Methyleneglutarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methyleneglutarate

> <Canonical_Smiles>
OC(=O)CCC(=C)C(=O)O

> <MMDid>
2226

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   17.8229  -15.5194    0.0000 C   0  0
   19.0450  -14.8093    0.0000 C   0  0
   16.6198  -14.8093    0.0000 C   0  0
   17.8164  -16.9080    0.0000 O   0  0
   19.0450  -13.4014    0.0000 C   0  0
   20.2481  -15.5003    0.0000 O   0  0
   16.6198  -13.4014    0.0000 C   0  0
   17.8229  -12.7040    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C02932

> <Synonyms>
3,4-Dihydroxypyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxypyridine

> <Canonical_Smiles>
Oc1ccncc1O

> <MMDid>
2227

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.5241    0.3034    0.0000 C   0  0
   -0.1345    0.6793    0.0000 C   0  0
    0.5241   -0.4552    0.0000 C   0  0
    1.1724    0.6828    0.0000 O   0  0
   -0.7828    0.3034    0.0000 C   0  0
   -0.1345    1.4310    0.0000 O   0  0
   -0.1345   -0.8379    0.0000 C   0  0
    1.1759   -0.8276    0.0000 Cl  0  0
   -0.7828   -0.4552    0.0000 C   0  0
   -1.4345   -0.8241    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  9 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C02933
35-DICHLOROCATECHOL

> <Synonyms>
3,5-Dichlorocatechol
3,5-dichlorocatechol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,5-Dichlorocatechol

> <Canonical_Smiles>
Oc1cc(Cl)cc(Cl)c1O

> <MMDid>
2228

> <Molecular_Formula>
C6H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.95883542

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   -2.9862    0.1862    0.0000 C   0  0
   -2.3069   -0.2069    0.0000 C   0  0
   -3.6690   -0.2069    0.0000 C   0  0
   -1.6241    0.1862    0.0000 C   0  0
   -4.3517    0.1862    0.0000 C   0  0  2  0  0  0
   -3.6690   -0.9931    0.0000 O   0  0
   -0.9414   -0.2069    0.0000 C   0  0
   -5.0345   -0.2069    0.0000 C   0  0
   -4.3517    0.9759    0.0000 N   0  0
   -0.2586    0.1862    0.0000 C   0  0
   -5.7172    0.1862    0.0000 O   0  0
    0.4207   -0.2069    0.0000 C   0  0
    1.1035    0.1862    0.0000 C   0  0
    1.7862   -0.2069    0.0000 C   0  0
    2.4690    0.1862    0.0000 C   0  0
    3.1517   -0.2069    0.0000 C   0  0
    3.8310    0.1862    0.0000 C   0  0
    4.5138   -0.2069    0.0000 C   0  0
    5.1966    0.1862    0.0000 C   0  0
    5.8793   -0.2069    0.0000 C   0  0
    6.5586    0.1862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C02934
HMDB01480
LMSP01020002

> <Synonyms>
3-Dehydrosphinganine
 3-Dehydro-D-sphinganine
3-Dehydrosphinganine
LMSP01020002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Dehydrosphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO

> <MMDid>
2229

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   16.1914  -14.5266    0.0000 C   0  0
   18.5104  -14.5266    0.0000 C   0  0
   16.1914  -15.8656    0.0000 C   0  0
   15.0289  -13.8631    0.0000 C   0  0
   18.5104  -15.8656    0.0000 C   0  0
   19.4416  -13.5891    0.0000 C   0  0
   17.3479  -16.6051    0.0000 N   0  0
   15.0289  -16.5413    0.0000 C   0  0
   13.8846  -14.5266    0.0000 C   0  0
   20.7198  -14.0000    0.0000 C   0  0
   13.8846  -15.8656    0.0000 C   0  0
   21.6450  -13.1114    0.0000 N   0  0
   22.9353  -13.4097    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  2  0
 12 13  1  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C02937
C05836

> <Synonyms>
3-Indoleacetaldoxime
 Indole-3-acetaldehyde oxime
Indole-3-acetaldoxime

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Indoleacetaldoxime

> <Canonical_Smiles>
O\N=C\Cc1c[nH]c2ccccc12

> <MMDid>
2230

> <Molecular_Formula>
C10H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.079313

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.5448    2.1759    0.0000 N   0  0
   -0.3241    1.5862    0.0000 C   0  0  2  0  0  0
    1.8586    2.1759    0.0000 C   0  0
    0.5448    2.9345    0.0000 C   0  0
   -0.9448    2.0345    0.0000 O   0  0
   -0.5517    0.8828    0.0000 C   0  0  1  0  0  0
    1.8586    2.9345    0.0000 C   0  0
    2.5069    1.7931    0.0000 N   0  0
    1.2034    3.3172    0.0000 N   0  0
   -1.5552    1.5966    0.0000 C   0  0  1  0  0  0
   -1.3172    0.8828    0.0000 C   0  0  1  0  0  0
   -0.1103    0.2759    0.0000 O   0  0
    2.5069    3.3103    0.0000 C   0  0
    3.1655    2.1759    0.0000 C   0  0
   -2.2586    1.8172    0.0000 C   0  0
   -1.7035    0.3621    0.0000 O   0  0
    3.1655    2.9345    0.0000 N   0  0
    2.5069    4.0586    0.0000 N   0  0
   -3.2828    1.3345    0.0000 O   0  0
   -2.5000    0.3483    0.0000 P   0  0
   -4.4793    1.3207    0.0000 P   0  0
   -2.4414    1.0621    0.0000 O   0  0
   -3.2345    0.3310    0.0000 O   0  0
   -2.5069   -0.4034    0.0000 O   0  0
   -4.4862   -0.3138    0.0000 O   0  0
   -4.4931    2.0517    0.0000 O   0  0
   -5.2345    1.3310    0.0000 O   0  0
   -4.4862   -1.7966    0.0000 P   0  0
   -3.7034   -1.7828    0.0000 O   0  0
   -4.4793   -2.5345    0.0000 O   0  0
   -5.2379   -1.7828    0.0000 O   0  0
   -3.0586   -1.4069    0.0000 C   0  0
   -2.4069   -1.7828    0.0000 C   0  0
   -1.4517   -1.4276    0.0000 C   0  0
   -2.4069   -2.5345    0.0000 C   0  0
   -2.3931   -0.9241    0.0000 C   0  0
   -0.8000   -1.8035    0.0000 C   0  0
   -1.4517   -0.6793    0.0000 O   0  0
   -0.1517   -1.4276    0.0000 N   0  0
   -0.8000   -2.5552    0.0000 O   0  0
    0.5000   -1.8035    0.0000 C   0  0
    1.1483   -1.4276    0.0000 C   0  0
    1.7966   -1.8035    0.0000 C   0  0
    2.4483   -1.4276    0.0000 N   0  0
    1.7966   -2.5552    0.0000 O   0  0
    3.0966   -1.8035    0.0000 C   0  0
    3.7448   -1.4276    0.0000 C   0  0
    4.3966   -1.8035    0.0000 S   0  0
    5.0448   -1.4276    0.0000 C   0  0
    5.6931   -1.8035    0.0000 C   0  0
    5.0448   -0.6793    0.0000 O   0  0
    6.3448   -1.4276    0.0000 C   0  0
    6.9931   -1.8035    0.0000 C   0  0
    6.3448   -0.6793    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C02939
HMDB01113

> <Synonyms>
3-Methylbutanoyl-CoA
 Isovaleryl-CoA
Isovaleryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylbutanoyl-CoA

> <Canonical_Smiles>
CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2231

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   18.4874  -14.5304    0.0000 C   0  0
   19.7704  -15.2253    0.0000 C   0  0
   17.2807  -15.2379    0.0000 C   0  0
   18.4747  -13.1216    0.0000 C   0  0
   20.9197  -14.5177    0.0000 C   0  0
   19.7067  -16.6975    0.0000 C   0  0
   17.2807  -16.6280    0.0000 C   0  0  1  0  0  0
   16.0738  -14.5494    0.0000 C   0  0
   17.2743  -13.8607    0.0000 C   0  0
   19.6940  -12.4140    0.0000 C   0  0
   20.9260  -13.1090    0.0000 C   0  0
   22.2528  -14.9474    0.0000 C   0  0
   18.4936  -17.3230    0.0000 C   0  0
   16.0738  -17.3292    0.0000 C   0  0
   14.8862  -15.2379    0.0000 C   0  0
   22.2655  -12.6793    0.0000 C   0  0
   20.9577  -11.6306    0.0000 C   0  0
   23.0740  -13.8292    0.0000 C   0  0
   14.8862  -16.6280    0.0000 C   0  0
   13.6920  -17.3039    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C02940

> <Synonyms>
3-Oxo-5alpha-steroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-5alpha-steroid

> <Canonical_Smiles>
CC12CCCC1C3CC[C@H]4CC(=O)CCC4(C)C3CC2

> <MMDid>
2232

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   -0.0724    0.1655    0.0000 C   0  0
    0.5897   -0.2138    0.0000 C   0  0
   -0.7310   -0.2207    0.0000 C   0  0
   -0.0793    0.9345    0.0000 C   0  0
    1.2552    0.1724    0.0000 C   0  0
    0.5966   -0.9793    0.0000 C   0  0
   -0.7310   -0.9793    0.0000 C   0  0
   -1.3862    0.1552    0.0000 C   0  0
   -0.7276    0.6103    0.0000 C   0  0
    0.5862    1.3207    0.0000 C   0  0
    1.2586    0.9414    0.0000 C   0  0
    1.9828   -0.0621    0.0000 C   0  0
   -0.0690   -1.3586    0.0000 C   0  0
   -1.3862   -1.3621    0.0000 C   0  0
   -2.0379   -0.2207    0.0000 C   0  0
    1.9897    1.1759    0.0000 C   0  0
    1.2552    1.6931    0.0000 C   0  0
    2.4345    0.5483    0.0000 C   0  0
   -2.0379   -0.9793    0.0000 C   0  0
   -2.6897   -1.3483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C02941

> <Synonyms>
3-Oxo-delta1-steroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-delta1-steroid

> <Canonical_Smiles>
CC12CCCC1C3CCC4CC(=O)C=CC4(C)C3CC2

> <MMDid>
2233

> <Molecular_Formula>
C19H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.214015

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   17.7782  -15.4712    0.0000 C   0  0  1  0  0  0
   18.9651  -16.1552    0.0000 C   0  0  2  0  0  0
   16.6029  -16.1612    0.0000 C   0  0  2  0  0  0
   17.7665  -14.1030    0.0000 C   0  0
   20.1520  -15.4536    0.0000 C   0  0  1  0  0  0
   18.9710  -17.5234    0.0000 C   0  0
   16.6029  -17.5177    0.0000 C   0  0
   15.4336  -15.4887    0.0000 C   0  0
   16.5912  -14.8221    0.0000 C   0  0
   18.9534  -13.4071    0.0000 C   0  0
   16.5621  -13.4188    0.0000 O   0  0
   20.1580  -14.0854    0.0000 C   0  0  2  0  0  0
   22.5376  -15.4595    0.0000 C   0  0
   17.7841  -18.1900    0.0000 C   0  0
   15.4336  -18.1959    0.0000 C   0  0
   14.2701  -16.1612    0.0000 C   0  0
   21.3449  -13.4014    0.0000 C   0  0
   20.1520  -12.7406    0.0000 C   0  0
   22.5435  -14.0971    0.0000 C   0  0
   14.2701  -17.5177    0.0000 C   0  0
   21.3506  -12.0683    0.0000 C   0  0
   13.1066  -18.1783    0.0000 O   0  0
   22.5201  -11.3958    0.0000 C   0  0
   20.1931  -11.3841    0.0000 O   0  0
   23.7187  -12.0975    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  2  0
  8 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C02942

> <Synonyms>
3-Oxo-hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-hydroxysteroid

> <Canonical_Smiles>
C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2C(=O)CO

> <MMDid>
2234

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
   -0.8034   -0.3069    0.0000 C   0  0  1  0  0  0
   -0.1724   -0.6586    0.0000 C   0  0  2  0  0  0
   -1.4207   -0.6690    0.0000 C   0  0  2  0  0  0
   -0.8069    0.4138    0.0000 C   0  0
    0.4483   -0.3000    0.0000 C   0  0  1  0  0  0
   -0.1690   -1.3862    0.0000 C   0  0
    0.4690   -1.0345    0.0000 C   0  0
   -1.4172   -1.3897    0.0000 C   0  0  1  0  0  0
   -2.0517   -0.3138    0.0000 C   0  0
   -1.5310    0.1103    0.0000 C   0  0
   -0.1828    0.7759    0.0000 C   0  0
   -1.4586    0.7931    0.0000 O   0  0
    0.4448    0.4172    0.0000 C   0  0
    1.0759   -0.6552    0.0000 C   0  0
    0.9276    0.2586    0.0000 C   0  0
   -0.7966   -1.7517    0.0000 C   0  0
   -2.0414   -1.7586    0.0000 C   0  0
   -2.6759   -0.6759    0.0000 C   0  0
    1.0621    0.7862    0.0000 C   0  0  1  0  0  0
    1.6793   -0.3759    0.0000 C   0  0
   -2.6724   -1.3966    0.0000 C   0  0
   -2.7552   -2.2345    0.0000 C   0  0
   -2.0414   -2.6276    0.0000 C   0  0
    1.6897    0.4310    0.0000 C   0  0  1  0  0  0
    1.0517    1.5103    0.0000 C   0  0
   -3.3207   -1.7724    0.0000 O   0  0
    2.3172    0.8000    0.0000 C   0  0
    2.3379    0.0586    0.0000 C   0  0
    1.6793    1.8828    0.0000 C   0  0  2  0  0  0
    2.3172    1.5276    0.0000 C   0  0
    2.3241    2.2621    0.0000 C   0  0
    1.1448    2.4172    0.0000 C   0  0
    2.9759    1.8931    0.0000 O   0  0
    2.3724    2.9586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  2  0
  5 13  1  0
  5 14  1  0
  5 15  1  6
  6 16  1  0
  8 17  1  0
  9 18  1  0
 13 19  1  0
 14 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 19 25  1  6
 21 26  2  0
 24 27  1  0
 24 28  1  1
 25 29  1  0
 27 30  1  0
 29 31  1  1
 29 32  1  6
 31 33  1  0
 31 34  2  0
  8 16  1  1
 11 13  2  0
 18 21  1  0
 20 24  1  0
 29 30  1  0
M  END
> <Source_Id>
C02943

> <Synonyms>
3-Oxoglycyrrhetinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxoglycyrrhetinate

> <Canonical_Smiles>
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CCC1=O

> <MMDid>
2235

> <Molecular_Formula>
C30H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.32396

$$$$

  SciTegic01210910582D

 61 63  0  0  1  0            999 V2000
   -0.5828    1.6241    0.0000 N   0  0
   -1.0621    1.4966    0.0000 C   0  0  1  0  0  0
   -0.1931    1.3138    0.0000 C   0  0
   -0.4034    2.0897    0.0000 C   0  0
   -1.2138    1.0310    0.0000 C   0  0  1  0  0  0
   -1.4655    1.7897    0.0000 O   0  0
    0.2276    1.5862    0.0000 C   0  0
   -0.1655    0.8172    0.0000 N   0  0
    0.0966    2.0655    0.0000 N   0  0
   -1.7172    1.0310    0.0000 C   0  0  1  0  0  0
   -0.9172    0.6310    0.0000 O   0  0
   -1.8690    1.5035    0.0000 C   0  0  1  0  0  0
    0.6724    1.3621    0.0000 C   0  0
    0.2828    0.5897    0.0000 C   0  0
   -1.9655    0.6793    0.0000 O   0  0
   -2.3345    1.6483    0.0000 C   0  0
    0.7000    0.8655    0.0000 N   0  0
    1.1035    1.6138    0.0000 N   0  0
   -2.4897    0.6828    0.0000 P   0  0
   -3.0035    1.3276    0.0000 O   0  0
   -2.9759    0.6690    0.0000 O   0  0
   -2.4931    0.1862    0.0000 O   0  0
   -2.5310    1.2207    0.0000 O   0  0
   -3.8345    0.9759    0.0000 P   0  0
   -3.8345   -0.0276    0.0000 O   0  0
   -3.8414    1.4586    0.0000 O   0  0
   -4.3310    0.9793    0.0000 O   0  0
   -3.8345   -1.0483    0.0000 P   0  0
   -3.2966   -1.0483    0.0000 O   0  0
   -3.8379   -1.5862    0.0000 O   0  0
   -4.3241   -1.0483    0.0000 O   0  0
   -2.8345   -0.7759    0.0000 C   0  0
   -2.3690   -1.0448    0.0000 C   0  0
   -1.9035   -0.7724    0.0000 C   0  0
   -2.3690   -1.5828    0.0000 C   0  0
   -2.3724   -0.5069    0.0000 C   0  0
   -1.4724   -1.0241    0.0000 C   0  0
   -1.9069   -0.2345    0.0000 O   0  0
   -1.0069   -0.7517    0.0000 N   0  0
   -1.4724   -1.5586    0.0000 O   0  0
   -0.5448   -1.0207    0.0000 C   0  0
   -0.0793   -0.7483    0.0000 C   0  0
    0.3828   -1.0172    0.0000 C   0  0
    0.8483   -0.7448    0.0000 N   0  0
    0.3793   -1.5552    0.0000 O   0  0
    1.3138   -1.0138    0.0000 C   0  0
    1.7793   -0.7414    0.0000 C   0  0
    2.2414   -1.0103    0.0000 S   0  0
    2.7034   -0.7414    0.0000 C   0  0
    3.1759   -1.0103    0.0000 C   0  0
    2.7000   -0.1966    0.0000 O   0  0
    3.6448   -0.7345    0.0000 C   0  0
    4.1862   -0.7310    0.0000 C   0  0
    4.6552   -1.0035    0.0000 C   0  0
    5.1241   -0.7310    0.0000 C   0  0
    5.5966   -1.0035    0.0000 C   0  0
    6.0655   -0.7345    0.0000 C   0  0
    6.5345   -1.0069    0.0000 C   0  0
    7.0069   -0.7345    0.0000 C   0  0
    7.4759   -1.0069    0.0000 C   0  0
    7.9448   -0.7345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C02944

> <Synonyms>
3-cis-Dodecenoyl-CoA
 3-cis-Dodecenoyl coenzyme A
 (3Z)-Dodecenoyl-CoA
 (3Z)-Dodec-3-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-cis-Dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2236

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.0724    0.1621    0.0000 C   0  0
    0.5897   -0.2172    0.0000 C   0  0
   -0.7310   -0.2241    0.0000 C   0  0
   -0.0621    0.9828    0.0000 C   0  0
    1.2552    0.1690    0.0000 C   0  0
    0.5931   -1.0000    0.0000 C   0  0
   -0.7310   -0.9828    0.0000 C   0  0
   -1.3897    0.1517    0.0000 C   0  0
   -0.7310    0.6517    0.0000 C   0  0
    0.5862    1.3172    0.0000 C   0  0
    1.2586    0.9379    0.0000 C   0  0
    1.9828   -0.0655    0.0000 C   0  0
   -0.0690   -1.3621    0.0000 C   0  0
   -1.3897   -1.3655    0.0000 C   0  0
   -2.0379   -0.2241    0.0000 C   0  0
    1.9897    1.1724    0.0000 C   0  0
    1.2552    1.6897    0.0000 C   0  0
    2.4310    0.5448    0.0000 C   0  0
   -2.0379   -0.9828    0.0000 C   0  0  2  0  0  0
   -2.6897   -1.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  1  1
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C02945

> <Synonyms>
3beta-Hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxysteroid

> <Canonical_Smiles>
CC12CCCC1C3CCC4C[C@@H](O)CCC4(C)C3CC2

> <MMDid>
2237

> <Molecular_Formula>
C19H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.245315

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    3.4918  -13.3664    0.0000 C   0  0  2  0  0  0
    3.4849  -12.5430    0.0000 C   0  0
    2.7788  -13.7829    0.0000 C   0  0  1  0  0  0
    4.2083  -13.7863    0.0000 O   0  0
    2.7684  -12.1326    0.0000 C   0  0
    2.0622  -13.3767    0.0000 C   0  0  1  0  0  0
    2.7822  -14.6098    0.0000 O   0  0
    4.9214  -13.3767    0.0000 C   0  0
    2.0587  -12.5499    0.0000 C   0  0
    2.7650  -11.3092    0.0000 C   0  0
    1.3449  -13.7898    0.0000 O   0  0
    5.6276  -13.7898    0.0000 C   0  0
    4.9214  -12.5499    0.0000 O   0  0
    2.0484  -10.8996    0.0000 O   0  0
    3.4780  -10.8927    0.0000 O   0  0
    6.3406  -13.3760    0.0000 C   0  0
    7.0537  -13.7932    0.0000 C   0  0
    7.7745  -13.3760    0.0000 C   0  0
    7.0537  -14.6167    0.0000 C   0  0
    8.4841  -13.7932    0.0000 C   0  0
    7.7745  -15.0263    0.0000 C   0  0
    8.4841  -14.6167    0.0000 C   0  0
    9.2005  -15.0263    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  6
  8 12  1  0
  8 13  2  0
 10 14  2  0
 10 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
  6  9  1  0
 21 22  2  0
M  END
> <Source_Id>
C02947

> <Synonyms>
4-Coumaroylshikimate
 trans-5-O-(4-Coumaroyl)shikimate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Coumaroylshikimate

> <Canonical_Smiles>
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(=O)O

> <MMDid>
2238

> <Molecular_Formula>
C16H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.089605

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   17.8047  -14.4223    0.0000 C   0  0
   19.0153  -15.1177    0.0000 C   0  0
   16.5874  -15.1177    0.0000 C   0  0
   17.8047  -13.0184    0.0000 O   0  0
   20.2326  -14.4223    0.0000 C   0  0
   19.0153  -16.5216    0.0000 O   0  0
   15.3769  -14.4223    0.0000 C   0  0
   21.4431  -15.1177    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C02948

> <Synonyms>
4-Hydroxyhexan-3-one
 4-Hydroxy-3-hexanone
 Propioin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyhexan-3-one

> <Canonical_Smiles>
CCC(O)C(=O)CC

> <MMDid>
2239

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.2138    2.7828    0.0000 N   0  0
   -0.0793    1.5448    0.0000 C   0  0  1  0  0  0
   -1.0345    2.7828    0.0000 C   0  0
    0.2172    3.5034    0.0000 C   0  0
   -0.2966    0.8724    0.0000 C   0  0  1  0  0  0
   -0.6724    1.9690    0.0000 O   0  0
   -1.0345    3.5034    0.0000 C   0  0
   -1.6586    2.4172    0.0000 N   0  0
   -0.4103    3.8690    0.0000 N   0  0
   -1.0276    0.8724    0.0000 C   0  0  1  0  0  0
    0.1207    0.2966    0.0000 O   0  0
   -1.2517    1.5552    0.0000 C   0  0  1  0  0  0
   -1.6586    3.8621    0.0000 C   0  0
   -2.2793    2.7828    0.0000 C   0  0
   -1.3897    0.3621    0.0000 O   0  0
   -1.9172    1.7621    0.0000 C   0  0
   -2.2793    3.5034    0.0000 N   0  0
   -1.6586    4.5724    0.0000 N   0  0
   -2.1483    0.3655    0.0000 P   0  0
   -2.8966    1.3035    0.0000 O   0  0
   -2.8483    0.3483    0.0000 O   0  0
   -2.2069    1.1379    0.0000 O   0  0
   -2.1552   -0.3517    0.0000 O   0  0
   -4.0379    1.2897    0.0000 P   0  0
   -4.0379   -0.2207    0.0000 O   0  0
   -4.0310    2.0103    0.0000 O   0  0
   -4.7517    1.3035    0.0000 O   0  0
   -4.0310   -1.6759    0.0000 P   0  0
   -3.2897   -1.6621    0.0000 O   0  0
   -4.0448   -2.5207    0.0000 O   0  0
   -4.7483   -1.6655    0.0000 O   0  0
   -2.6724   -1.3035    0.0000 C   0  0
   -2.0552   -1.6621    0.0000 C   0  0
   -1.1310   -1.2724    0.0000 C   0  0
   -2.0483   -2.3034    0.0000 C   0  0
   -2.0448   -0.9862    0.0000 C   0  0
   -0.5138   -1.6310    0.0000 C   0  0
   -1.1310   -0.5621    0.0000 O   0  0
    0.1034   -1.2724    0.0000 N   0  0
   -0.5138   -2.3414    0.0000 O   0  0
    0.7241   -1.6310    0.0000 C   0  0
    1.3414   -1.2724    0.0000 C   0  0
    1.9586   -1.6310    0.0000 C   0  0
    2.5759   -1.2724    0.0000 N   0  0
    1.9621   -2.3414    0.0000 O   0  0
    3.1931   -1.6310    0.0000 C   0  0
    3.8138   -1.2724    0.0000 C   0  0
    4.4276   -1.6310    0.0000 S   0  0
    5.0448   -1.2690    0.0000 C   0  0
    5.6655   -1.6276    0.0000 C   0  0
    5.0448   -0.5586    0.0000 O   0  0
    5.6655   -2.3448    0.0000 C   0  0
    6.2828   -1.2586    0.0000 C   0  0
    6.2828   -2.7034    0.0000 C   0  0
    6.9103   -1.6276    0.0000 C   0  0
    6.9103   -2.3448    0.0000 C   0  0
    7.5241   -2.7069    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 53 55  1  0
 54 56  1  0
 56 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 55 56  2  0
M  END
> <Source_Id>
C02949

> <Synonyms>
4-Hydroxybenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxybenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4

> <MMDid>
2240

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   17.7888  -14.4520    0.0000 C   0  0
   18.9509  -13.7730    0.0000 C   0  0
   17.7888  -15.7975    0.0000 C   0  0
   16.6207  -13.7915    0.0000 O   0  0
   20.1252  -14.4458    0.0000 C   0  0
   18.9449  -12.5798    0.0000 O   0  0
   18.9631  -16.4764    0.0000 C   0  0
   16.6207  -16.4764    0.0000 C   0  0
   15.4711  -14.4520    0.0000 C   0  0
   20.1374  -15.8037    0.0000 C   0  0
   21.2995  -13.7548    0.0000 O   0  0
   20.2345  -11.7671    0.0000 C   0  0
   15.4711  -15.7975    0.0000 C   0  0
   16.6147  -17.8096    0.0000 O   0  0
   14.3150  -13.7915    0.0000 O   0  0
   22.4737  -15.8281    0.0000 C   0  0
   22.4799  -14.4275    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
  7 10  1  0
  9 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C02951

> <Synonyms>
5-Hydroxyxanthotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyxanthotoxin

> <Canonical_Smiles>
COc1c2OC(=O)C=C(O)c2cc3ccoc13

> <MMDid>
2241

> <Molecular_Formula>
C12H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.037175

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   12.2129   -6.4230    0.0000 C   0  0
   12.6422   -5.7732    0.0000 C   0  0
   11.2254   -7.2773    0.0000 C   0  0
   13.1571   -6.5857    0.0000 C   0  0
   11.9696   -5.8276    0.0000 C   0  0
   12.6422   -7.1466    0.0000 C   0  0
   12.3714   -5.2045    0.0000 C   0  0
   13.1026   -5.4754    0.0000 C   0  0
   11.8339   -7.7427    0.0000 C   0  0
   13.6174   -7.4175    0.0000 C   0  0
   11.6292   -6.6333    0.0000 O   0  0
   14.2062   -7.8876    0.0000 O   0  0
   10.4810   -7.4102    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  1  2  1  0
 10 12  2  0
  1  4  1  0
  3 13  2  0
M  END
> <Source_Id>
C02952
CPD-865

> <Synonyms>
5-Oxo-1,2-campholide
5-oxo-1,2-campholide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Oxo-1,2-campholide

> <Canonical_Smiles>
CC1(C)C2CC(=O)OC1(C)CC2=O

> <MMDid>
2242

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.6102  -13.3786    0.0000 C   0  0
   19.6102  -14.7838    0.0000 C   0  0
   18.3903  -12.6889    0.0000 N   0  0
   20.8238  -12.6696    0.0000 N   0  0
   18.3903  -15.4928    0.0000 N   0  0
   20.8366  -15.4928    0.0000 C   0  0
   17.1895  -13.3786    0.0000 C   0  0
   22.0565  -13.3723    0.0000 C   0  0
   17.1895  -14.7838    0.0000 C   0  0
   22.0630  -14.7903    0.0000 N   0  0
   20.8366  -16.8789    0.0000 O   0  0
   23.2509  -12.6696    0.0000 N   0  0
   15.9824  -15.4736    0.0000 C   0  0
   14.7816  -14.7710    0.0000 C   0  0
   15.9759  -16.8661    0.0000 O   0  0
   14.7943  -13.3786    0.0000 C   0  0
   13.5744  -15.4545    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C02953
HMDB00038
BIOPTERIN
DB03271
DB04400

> <Synonyms>
7,8-Dihydrobiopterin
Dihydrobiopterin
dihydrobiopterin
7,8-Dihydro-L-Biopterin
7,8-dihydrobiopterin

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
7,8-Dihydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O

> <MMDid>
2243

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   11.9525  -15.0802    0.0000 C   0  0  2  0  0  0
   11.9525  -16.4851    0.0000 C   0  0
   13.3573  -16.4851    0.0000 N   0  0
   13.3573  -15.0802    0.0000 C   0  0  2  0  0  0
   14.6918  -16.9064    0.0000 C   0  0  2  0  0  0
   15.5345  -15.7825    0.0000 C   0  0
   14.6918  -14.6587    0.0000 S   0  0
   16.5180  -16.7659    0.0000 C   0  0
   16.5180  -14.7992    0.0000 C   0  0
   15.1834  -18.2409    0.0000 C   0  0
   16.5881  -18.2409    0.0000 O   0  0
   14.3405  -19.3646    0.0000 O   0  0
   10.7584  -14.3778    0.0000 N   0  0
   10.7584  -17.1874    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
  2 14  2  0
M  END
> <Source_Id>
C02954

> <Synonyms>
6-Aminopenicillanate
 6-Aminopenicillanic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Aminopenicillanate

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O

> <MMDid>
2244

> <Molecular_Formula>
C8H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.056864

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.2690    0.1621    0.0000 C   0  0
    0.3931   -0.2172    0.0000 C   0  0
   -0.9276   -0.2207    0.0000 C   0  0
   -0.2586    0.9862    0.0000 C   0  0
    1.0586    0.1690    0.0000 C   0  0
    0.3966   -1.0000    0.0000 C   0  0  2  0  0  0
   -0.9276   -0.9793    0.0000 C   0  0
   -1.5862    0.1517    0.0000 C   0  0
   -0.9276    0.6517    0.0000 C   0  0
    0.3897    1.3207    0.0000 C   0  0
    1.0621    0.9379    0.0000 C   0  0
    1.7862   -0.0655    0.0000 C   0  0
   -0.2655   -1.3621    0.0000 C   0  0
    1.0448   -1.3828    0.0000 O   0  0
   -1.5862   -1.3621    0.0000 C   0  0
   -2.2345   -0.2207    0.0000 C   0  0
    1.7931    1.1724    0.0000 C   0  0
    1.0586    1.6897    0.0000 C   0  0
    2.2345    0.5483    0.0000 C   0  0
   -2.2345   -0.9793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 15 20  1  0
  7 13  1  0
 10 11  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C02956

> <Synonyms>
7beta-Hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7beta-Hydroxysteroid

> <Canonical_Smiles>
CC12CCCC1C3[C@@H](O)CC4CCCCC4(C)C3CC2

> <MMDid>
2245

> <Molecular_Formula>
C19H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.245315

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   20.5367  -14.6502    0.0000 N   0  0
   19.2391  -14.2197    0.0000 C   0  0
   20.0241  -16.4667    0.0000 C   0  0  2  0  0  0
   21.3470  -13.5677    0.0000 C   0  0
   19.2582  -12.8524    0.0000 C   0  0
   18.1504  -15.0678    0.0000 N   0  0
   18.9164  -15.6691    0.0000 O   0  0
   19.6063  -17.7834    0.0000 C   0  0
   20.5685  -12.4473    0.0000 N   0  0
   18.2011  -11.9790    0.0000 C   0  0
   16.8149  -14.7387    0.0000 C   0  0
   17.7960  -16.4667    0.0000 C   0  0  1  0  0  0
   18.2202  -17.7834    0.0000 C   0  0  1  0  0  0
   16.8593  -12.2512    0.0000 C   0  0
   18.6316  -10.6308    0.0000 O   0  0
   16.2453  -13.4917    0.0000 N   0  0
   16.4857  -16.0363    0.0000 C   0  0
   17.2700  -18.7573    0.0000 O   0  0
   15.4604  -16.9541    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 12 13  1  0
 14 16  1  0
M  END
> <Source_Id>
C02957

> <Synonyms>
8-Oxodeoxycoformycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Oxodeoxycoformycin

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)CNC=Nc23

> <MMDid>
2246

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.2483    0.0621    0.0000 C   0  0  2  0  0  0
    0.5379    0.3172    0.0000 N   0  0
   -0.9172    0.5483    0.0000 O   0  0
   -0.5034   -0.7207    0.0000 C   0  0  2  0  0  0
    1.1448   -0.2345    0.0000 C   0  0
    0.7069    1.1241    0.0000 C   0  0
   -1.5862    0.0621    0.0000 C   0  0  1  0  0  0
   -1.3310   -0.7207    0.0000 C   0  0  1  0  0  0
   -0.0207   -1.3897    0.0000 O   0  0
    1.9310    0.0207    0.0000 N   0  0
    0.9724   -1.0414    0.0000 O   0  0
    1.4931    1.3793    0.0000 C   0  0
   -2.3724    0.3172    0.0000 C   0  0
   -1.8138   -1.3897    0.0000 O   0  0
    2.1034    0.8276    0.0000 C   0  0
   -2.9828   -0.2379    0.0000 O   0  0
    2.8897    1.0793    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C02961
DB00987

> <Synonyms>
Cytosine arabinoside
 Cytarabine
 Cytosine-1-beta-D-arabinofuranoside
Cytarabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cytosine arabinoside

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O

> <MMDid>
2247

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   18.2442  -12.6337    0.0000 P   0  0
   18.2505  -13.9567    0.0000 O   0  0
   18.2442  -11.2470    0.0000 O   0  0
   19.5672  -12.6337    0.0000 O   0  0
   16.8575  -12.5700    0.0000 O   0  0
   17.4325  -15.0814    0.0000 C   0  0
   17.9054  -16.1357    0.0000 C   0  0
   16.8766  -15.6948    0.0000 C   0  0
   19.4710  -15.4137    0.0000 O   0  0
   17.5029  -16.9346    0.0000 C   0  0
   15.6753  -16.3786    0.0000 O   0  0
   20.2187  -16.7237    0.0000 C   0  0
   19.2091  -16.1996    0.0000 C   0  0
   17.4964  -18.3276    0.0000 O   0  0
   21.2028  -15.7332    0.0000 O   0  0
   19.2091  -17.5863    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 12 13  1  0
M  END
> <Source_Id>
C02962
C02965
ALPHA-GLC-6-P
D-ALLOSE-6-PHOSPHATE
D-HEXOSE-6-PHOSPHATE
GLC-6-P
MANNOSE-6P
CPD-1241
C02965
DB02007
DB02312
DB02900
DB04122

> <Synonyms>
D-Allose 6-phosphate
D-Hexose 6-phosphate
alpha-D-glucose 6-phosphate
D-allose-6-phosphate
D-hexose 6-phosphate
beta-D-glucose-6-phosphate
D-mannose-6-phosphate
D-galactose 6-phosphate
D-Hexose 6-phosphate
Alpha-D-Glucose-6-Phosphate
Beta-Galactose-6-Phosphate
Alpha-D-Mannose-6-Phosphate
Beta-D-Glucose-6-Phosphate

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
Edinburgh_SBML
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug
Drug
Drug

> <PreferredName>
D-Allose 6-phosphate

> <Canonical_Smiles>
OC1OC(COP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
2248

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.1328  -13.3852    0.0000 C   0  0  1  0  0  0
   20.1328  -11.9753    0.0000 C   0  0  2  0  0  0
   18.9355  -14.0804    0.0000 O   0  0
   21.3431  -14.0804    0.0000 C   0  0  1  0  0  0
   21.3431  -11.2800    0.0000 O   0  0
   18.9355  -11.2800    0.0000 C   0  0
   17.7123  -14.7757    0.0000 C   0  0  2  0  0  0
   22.5664  -13.3852    0.0000 C   0  0  1  0  0  0
   21.3431  -15.4775    0.0000 O   0  0
   22.5664  -11.9753    0.0000 C   0  0  2  0  0  0
   17.8603  -12.1814    0.0000 O   0  0
   16.4891  -14.0804    0.0000 O   0  0
   17.7123  -16.1856    0.0000 C   0  0  1  0  0  0
   23.7830  -14.0804    0.0000 O   0  0
   23.7830  -11.2800    0.0000 O   0  0
   15.2787  -14.7757    0.0000 C   0  0  1  0  0  0
   16.4891  -16.8808    0.0000 C   0  0  2  0  0  0
   18.9290  -16.8808    0.0000 O   0  0
   15.2787  -16.1856    0.0000 C   0  0  2  0  0  0
   14.0815  -14.0804    0.0000 C   0  0
   16.4891  -18.2779    0.0000 O   0  0
   14.0815  -16.8808    0.0000 O   0  0
   13.0063  -14.9818    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C02964

> <Synonyms>
D-Glucosyl-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucosyl-D-mannose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2249

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 55 54  0  0  0  0            999 V2000
   -2.3587   -6.3914    0.0000 C   0  0
   25.2914   -6.7762    0.0000 C   0  0
   26.0392   -6.3845    0.0000 C   0  0
   24.5435   -6.3845    0.0000 C   0  0
   26.0392   -5.5970    0.0000 C   0  0
   22.2876   -6.7762    0.0000 C   0  0
   23.0354   -6.3845    0.0000 C   0  0
   21.5398   -6.3845    0.0000 C   0  0
   23.7874   -6.7762    0.0000 C   0  0
   23.0354   -5.5970    0.0000 C   0  0
   19.2964   -6.7762    0.0000 C   0  0
   20.0442   -6.3845    0.0000 C   0  0
   18.5486   -6.3845    0.0000 C   0  0
   20.7920   -6.7762    0.0000 C   0  0
   20.0442   -5.5970    0.0000 C   0  0
   16.2969   -6.7762    0.0000 C   0  0
   17.0447   -6.3845    0.0000 C   0  0
   15.5490   -6.3845    0.0000 C   0  0
   17.7924   -6.7762    0.0000 C   0  0
   17.0447   -5.5970    0.0000 C   0  0
   13.2973   -6.7762    0.0000 C   0  0
   14.0451   -6.3845    0.0000 C   0  0
   12.5494   -6.3845    0.0000 C   0  0
   14.7971   -6.7762    0.0000 C   0  0
   14.0451   -5.5970    0.0000 C   0  0
   10.3019   -6.7762    0.0000 C   0  0
   11.0497   -6.3845    0.0000 C   0  0
    9.5499   -6.3845    0.0000 C   0  0
   11.7975   -6.7762    0.0000 C   0  0
   11.0497   -5.5970    0.0000 C   0  0
    7.3024   -6.7762    0.0000 C   0  0
    8.0543   -6.3845    0.0000 C   0  0
    6.5546   -6.3845    0.0000 C   0  0
    8.8021   -6.7762    0.0000 C   0  0
    8.0543   -5.5970    0.0000 C   0  0
    4.3028   -6.7762    0.0000 C   0  0
    5.0506   -6.3845    0.0000 C   0  0
    3.5550   -6.3845    0.0000 C   0  0
    5.7984   -6.7762    0.0000 C   0  0
    5.0506   -5.5970    0.0000 C   0  0
    1.3116   -6.7762    0.0000 C   0  0
    2.0594   -6.3845    0.0000 C   0  0
    0.5638   -6.3845    0.0000 C   0  0
    2.8072   -6.7762    0.0000 C   0  0
    2.0594   -5.5970    0.0000 C   0  0
   -1.6475   -6.7747    0.0000 C   0  0
   -0.9203   -6.3914    0.0000 C   0  0
   -0.1932   -6.7747    0.0000 C   0  0
   -0.9203   -5.6366    0.0000 C   0  0
   -3.0708   -6.6750    0.0000 O   0  0
   26.7792   -6.7750    0.0000 C   0  0
   -3.8973   -6.6754    0.0000 P   0  0
   -4.7168   -6.6754    0.0000 O   0  0
   -3.8973   -5.8525    0.0000 O   0  0
   -3.8973   -7.4984    0.0000 O   0  0
 12 15  1  0
 32 35  1  0
 34 28  1  0
 14  8  1  0
 36 37  2  0
 36 38  1  0
 16 17  2  0
 37 39  1  0
 37 40  1  0
 39 33  1  0
 16 18  1  0
  6  7  2  0
 41 42  2  0
 17 19  1  0
 41 43  1  0
 42 44  1  0
 17 20  1  0
 42 45  1  0
 44 38  1  0
 19 13  1  0
  6  8  1  0
  2  3  2  0
 21 22  2  0
  1 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 48 43  1  0
  7  9  1  0
 21 23  1  0
 50  1  1  0
 22 24  1  0
  7 10  1  0
 22 25  1  0
 24 18  1  0
  9  4  1  0
  2  4  1  0
 26 27  2  0
 26 28  1  0
 11 12  2  0
 27 29  1  0
  3 51  1  0
 27 30  1  0
 29 23  1  0
 11 13  1  0
 31 32  2  0
 12 14  1  0
 31 33  1  0
  3  5  1  0
 32 34  1  0
 52 50  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
M  END
> <Source_Id>
C02970

> <Synonyms>
Decaprenol phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decaprenol phosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2250

> <Molecular_Formula>
C50H83O4P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.602897

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   17.2003  -15.1256    0.0000 C   0  0
   18.4100  -15.8271    0.0000 C   0  0
   15.9842  -15.8271    0.0000 C   0  0
   17.2003  -13.7229    0.0000 O   0  0
   19.6197  -15.1256    0.0000 C   0  0
   14.7745  -15.1256    0.0000 C   0  0
   20.8295  -15.8271    0.0000 O   0  0
   19.6197  -13.7229    0.0000 O   0  0
   13.5647  -15.8271    0.0000 C   0  0
   22.0455  -15.1322    0.0000 C   0  0
   23.2553  -15.8334    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C02975
ETHYL-3-OXOHEXANOATE

> <Synonyms>
Ethyl 3-oxohexanoate
 Ethyl butyrylacetate
ethyl-3-oxohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ethyl 3-oxohexanoate

> <Canonical_Smiles>
CCCC(=O)CC(=O)OCC

> <MMDid>
2251

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    3.4966    1.1793    0.0000 N   0  0
    2.7793    1.4103    0.0000 C   0  0
    3.2069   -0.1724    0.0000 C   0  0  2  0  0  0
    3.9379    1.7862    0.0000 C   0  0
    2.7793    2.1690    0.0000 C   0  0
    2.1207    1.0276    0.0000 N   0  0
    2.5862    0.2759    0.0000 O   0  0
    2.9793   -0.8759    0.0000 C   0  0  1  0  0  0
    3.5000    2.4000    0.0000 N   0  0
    2.1207    2.5414    0.0000 C   0  0
    1.4690    1.4103    0.0000 C   0  0
    1.9828   -0.1621    0.0000 C   0  0  1  0  0  0
    2.2241   -0.8759    0.0000 C   0  0  1  0  0  0
    3.4241   -1.4793    0.0000 O   0  0
    1.4690    2.1690    0.0000 N   0  0
    2.1172    3.2931    0.0000 O   0  0
    0.8172    1.0379    0.0000 N   0  0
    1.2690    0.0655    0.0000 C   0  0
    1.7966   -1.4862    0.0000 O   0  0
    0.6172   -0.3034    0.0000 O   0  0
   -0.1345   -0.3034    0.0000 P   0  0
   -0.8828   -0.3034    0.0000 O   0  0
   -0.1172   -1.0793    0.0000 O   0  0
   -0.1310    0.4483    0.0000 O   0  0
   -1.6345   -0.3034    0.0000 P   0  0
   -2.3828   -0.3069    0.0000 O   0  0
   -1.6172   -1.1103    0.0000 O   0  0
   -1.6310    0.4483    0.0000 O   0  0
   -3.0310   -0.6828    0.0000 C   0  0  2  0  0  0
   -3.0310   -1.4414    0.0000 C   0  0  2  0  0  0
   -3.6897   -0.3069    0.0000 O   0  0
   -3.6897   -1.8241    0.0000 C   0  0  2  0  0  0
   -2.3793   -1.8138    0.0000 O   0  0
   -4.3379   -0.6828    0.0000 C   0  0  1  0  0  0
   -4.3379   -1.4414    0.0000 C   0  0
   -3.6897   -2.5724    0.0000 O   0  0
   -4.9862   -0.3069    0.0000 C   0  0
   -4.9897   -1.8138    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  1
 34 37  1  1
 35 38  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C02977

> <Synonyms>
GDP-6-deoxy-D-talose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-6-deoxy-D-talose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)C1O

> <MMDid>
2252

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   18.5942  -15.4749    0.0000 O   0  0
   19.8045  -14.7731    0.0000 C   0  0
   17.1909  -15.4684    0.0000 P   0  0
   19.8045  -13.3699    0.0000 C   0  0
   21.0211  -15.4749    0.0000 C   0  0
   15.8640  -15.4684    0.0000 O   0  0
   17.1973  -14.0651    0.0000 O   0  0
   17.2544  -16.8653    0.0000 O   0  0
   18.5942  -12.6746    0.0000 O   0  0
   21.0211  -16.8718    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
M  END
> <Source_Id>
C02979
HMDB02520
2-GLYCEROPHOSPHATE
DB01779

> <Synonyms>
Glycerol 2-phosphate
Beta-Glycerophosphoric acid
2-glycerophosphate
Glycerol-2-Phosphate

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Glycerol 2-phosphate

> <Canonical_Smiles>
OCC(CO)OP(=O)(O)O

> <MMDid>
2253

> <Molecular_Formula>
C3H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.013677

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   19.6098  -14.0906    0.0000 C   0  0
   19.6160  -15.4993    0.0000 C   0  0
   18.3914  -13.3927    0.0000 C   0  0
   20.8217  -13.3673    0.0000 C   0  0
   18.3976  -16.1973    0.0000 C   0  0
   20.8534  -16.2037    0.0000 C   0  0
   17.1794  -14.1033    0.0000 C   0  0
   18.3849  -12.0794    0.0000 O   0  0
   22.0591  -14.0652    0.0000 C   0  0
   20.7642  -12.0794    0.0000 O   0  0
   17.1794  -15.4993    0.0000 C   0  0
   18.3976  -17.5743    0.0000 O   0  0
   22.0780  -15.4930    0.0000 C   0  0
   15.9675  -13.4116    0.0000 C   0  0
   15.9675  -16.2037    0.0000 C   0  0
   14.7745  -14.1033    0.0000 C   0  0
   14.7745  -15.4993    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 14 16  2  0
 15 17  2  0
  7 11  2  0
  9 13  2  0
 16 17  1  0
M  END
> <Source_Id>
C02980
CPD-3301

> <Synonyms>
Hydroxyanthraquinone
 1-Hydroxyanthraquinone
hydroxyanthraquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxyanthraquinone

> <Canonical_Smiles>
Oc1cccc2C(=O)c3ccccc3C(=O)c12

> <MMDid>
2254

> <Molecular_Formula>
C14H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.047345

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.8276    0.1724    0.0000 C   0  0
   -0.0966    0.0069    0.0000 C   0  0
   -1.2000   -0.4828    0.0000 C   0  0
   -1.1862    0.8345    0.0000 C   0  0
    0.4655    0.4862    0.0000 C   0  0
    0.0414   -0.6759    0.0000 C   0  0
   -0.7345   -1.0276    0.0000 N   0  0
   -1.9655   -0.4897    0.0000 C   0  0
   -1.9448    0.8448    0.0000 C   0  0
    1.1138    0.1207    0.0000 C   0  0  1  0  0  0
   -2.3345    0.1862    0.0000 C   0  0
    1.7552    0.4862    0.0000 C   0  0
    1.1138   -0.6310    0.0000 N   0  0
    2.4035    0.1103    0.0000 O   0  0
    1.7552    1.2172    0.0000 O   0  0
    1.6414   -1.1586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  1
 12 14  1  0
 12 15  2  0
 13 16  1  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C02983

> <Synonyms>
Abrine
 L-Abrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abrine

> <Canonical_Smiles>
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
2255

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   22.3365  -20.3311    0.0000 C   0  0  2  0  0  0
   21.1915  -19.5833    0.0000 C   0  0
   23.5632  -19.6475    0.0000 C   0  0
   22.3773  -21.7388    0.0000 N   0  0
   19.9648  -20.2667    0.0000 O   0  0
   21.2089  -18.1754    0.0000 O   0  0
   24.7725  -20.3660    0.0000 C   0  0
   25.9993  -19.6826    0.0000 S   0  0
   27.1969  -20.4010    0.0000 C   0  0
   25.9522  -18.2710    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C02989

> <Synonyms>
L-Methionine S-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Methionine S-oxide

> <Canonical_Smiles>
CS(=O)CC[C@H](N)C(=O)O

> <MMDid>
2256

> <Molecular_Formula>
C5H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.045965

$$$$

  SciTegic01210910582D

 28 27  0  0  1  0            999 V2000
   33.9199   -8.2220    0.0000 C   0  0  1  0  0  0
   32.7219   -8.9099    0.0000 O   0  0
   35.1124   -8.9041    0.0000 C   0  0
   33.9143   -6.8405    0.0000 C   0  0
   31.5298   -8.2220    0.0000 C   0  0
   35.1180  -10.2855    0.0000 N   0  3
   35.1124   -6.1470    0.0000 C   0  0
   30.3376   -8.9099    0.0000 C   0  0
   31.5298   -6.8463    0.0000 O   0  0
   36.4480  -10.9045    0.0000 C   0  0
   33.9199  -10.9790    0.0000 C   0  0
   35.4046  -11.8218    0.0000 C   0  0
   35.1066   -4.7713    0.0000 O   0  0
   36.3046   -6.8405    0.0000 O   0  5
   29.0976   -8.1900    0.0000 C   0  0
   27.8851   -8.8900    0.0000 C   0  0
   26.6727   -8.1900    0.0000 C   0  0
   25.4603   -8.8900    0.0000 C   0  0
   24.2478   -8.1900    0.0000 C   0  0
   23.0354   -8.8900    0.0000 C   0  0
   21.8230   -8.1900    0.0000 C   0  0
   20.6105   -8.8900    0.0000 C   0  0
   19.3981   -8.1900    0.0000 C   0  0
   18.1856   -8.8900    0.0000 C   0  0
   16.9732   -8.1900    0.0000 C   0  0
   15.7608   -8.8900    0.0000 C   0  0
   14.5483   -8.1900    0.0000 C   0  0
   13.3447   -8.8850    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2   6   1  14  -1
M  END
> <Source_Id>
C02990
HMDB00222
LMFA07070004

> <Synonyms>
L-Palmitoylcarnitine
L-Palmitoylcarnitine
LMFA07070004

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Palmitoylcarnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
2257

> <Molecular_Formula>
C23H45NO4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.334859

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   21.5603  -15.8919    0.0000 C   0  0  1  0  0  0
   21.9849  -17.2299    0.0000 C   0  0  2  0  0  0
   22.6797  -15.0748    0.0000 O   0  0
   20.2287  -15.4544    0.0000 C   0  0  1  0  0  0
   23.3873  -17.2299    0.0000 C   0  0  2  0  0  0
   21.1551  -18.3558    0.0000 O   0  0
   23.8248  -15.8919    0.0000 C   0  0
   19.9457  -14.0842    0.0000 O   0  0
   19.1866  -16.3872    0.0000 C   0  0
   24.2108  -18.3621    0.0000 O   0  0
   25.1499  -15.4544    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  6
  4  9  1  0
  5 10  1  6
  7 11  2  0
  5  7  1  0
M  END
> <Source_Id>
C02991

> <Synonyms>
L-Rhamnono-1,4-lactone
 L-Rhamno-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Rhamnono-1,4-lactone

> <Canonical_Smiles>
C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O

> <MMDid>
2258

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   15.8791  -17.3770    0.0000 C   0  0
   17.0444  -16.7040    0.0000 C   0  0
   15.8791  -18.7357    0.0000 C   0  0
   14.7011  -16.7040    0.0000 C   0  0
   18.0850  -17.5890    0.0000 C   0  0  1  0  0  0
   14.7011  -19.4212    0.0000 C   0  0
   13.5358  -17.3770    0.0000 C   0  0
   19.3625  -17.0703    0.0000 C   0  0
   18.0913  -18.9974    0.0000 N   0  0
   13.5358  -18.7294    0.0000 C   0  0
   20.9493  -18.0080    0.0000 N   0  0
   19.3938  -15.8317    0.0000 O   0  0
   12.3581  -19.4212    0.0000 O   0  0
   22.2230  -17.1652    0.0000 C   0  0  1  0  0  0
   22.2044  -15.6446    0.0000 C   0  0
   23.2949  -17.9754    0.0000 C   0  0
   21.1573  -14.9902    0.0000 C   0  0
   23.3213  -19.3276    0.0000 O   0  0
   24.4166  -17.2401    0.0000 O   0  0
   21.5561  -13.7066    0.0000 C   0  0
   20.3659  -12.4415    0.0000 N   0  0
   20.9954  -11.2325    0.0000 C   0  0
   20.3099  -10.1170    0.0000 N   0  0
   22.4847  -11.2311    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 14 11  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7 10  2  0
M  END
> <Source_Id>
C02993
HMDB05768

> <Synonyms>
L-Tyrosyl-L-arginine
 Kyotorphin
Kyotorphin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Tyrosyl-L-arginine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
2259

> <Molecular_Formula>
C15H23N5O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.175005

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   17.4150  -14.4985    0.0000 C   0  0  1  0  0  0
   17.8393  -15.8359    0.0000 C   0  0  2  0  0  0
   18.5400  -13.6821    0.0000 O   0  0
   16.0905  -14.0613    0.0000 C   0  0
   19.2471  -15.8359    0.0000 C   0  0  1  0  0  0
   17.0164  -16.9674    0.0000 O   0  0
   19.6780  -14.4985    0.0000 C   0  0
   15.8013  -12.6919    0.0000 O   0  0
   20.0701  -16.9674    0.0000 O   0  0
   21.0088  -14.0613    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  7 10  2  0
  5  7  1  0
M  END
> <Source_Id>
C02994

> <Synonyms>
L-Xylono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Xylono-1,4-lactone

> <Canonical_Smiles>
OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O

> <MMDid>
2260

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   21.6208  -13.3865    0.0000 C   0  0  1  0  0  0
   21.6208  -11.9937    0.0000 C   0  0  2  0  0  0
   20.3435  -14.1505    0.0000 O   0  0
   22.8341  -14.0926    0.0000 C   0  0  1  0  0  0
   22.8341  -11.2941    0.0000 O   0  0
   20.4271  -11.2941    0.0000 C   0  0
   19.1241  -14.8500    0.0000 C   0  0  1  0  0  0
   24.0535  -13.3865    0.0000 C   0  0  2  0  0  0
   22.8341  -15.4855    0.0000 O   0  0
   24.0535  -11.9937    0.0000 C   0  0  1  0  0  0
   19.2138  -11.9873    0.0000 O   0  0
   17.9045  -14.1505    0.0000 O   0  0
   19.1241  -16.2429    0.0000 C   0  0  1  0  0  0
   25.2602  -14.0926    0.0000 O   0  0
   25.2602  -11.2941    0.0000 O   0  0
   16.6978  -14.8500    0.0000 C   0  0  1  0  0  0
   17.9045  -16.9426    0.0000 C   0  0  2  0  0  0
   20.3372  -16.9361    0.0000 O   0  0
   16.6978  -16.2429    0.0000 C   0  0  2  0  0  0
   15.5039  -14.1505    0.0000 C   0  0
   17.9045  -18.3353    0.0000 O   0  0
   15.5039  -16.9426    0.0000 O   0  0
   14.4321  -15.0490    0.0000 O   0  0
   13.0264  -15.0490    0.0000 P   0  0
   11.6335  -15.0490    0.0000 O   0  0
   13.0327  -13.6498    0.0000 O   0  0
   13.0198  -16.4419    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C02995

> <Synonyms>
Maltose 6'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maltose 6'-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
2261

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   25.4540  -19.3608    0.0000 C   0  0
   24.2422  -18.6640    0.0000 N   0  0
   26.6659  -18.6640    0.0000 C   0  0
   25.4481  -20.7600    0.0000 C   0  0
   23.0303  -19.3608    0.0000 C   0  0
   27.8778  -19.3608    0.0000 C   0  0
   26.6600  -17.2589    0.0000 Cl  0  0
   26.6600  -21.4625    0.0000 C   0  0
   24.2362  -21.4566    0.0000 Cl  0  0
   21.8184  -18.6582    0.0000 C   0  0
   23.0303  -20.7600    0.0000 C   0  0
   27.8778  -20.7657    0.0000 C   0  0
   29.0897  -18.6640    0.0000 C   0  0
   20.6065  -19.3608    0.0000 C   0  0
   21.8243  -17.2589    0.0000 C   0  0
   21.8184  -21.4625    0.0000 C   0  0
   20.6065  -20.7600    0.0000 C   0  0
   20.6124  -16.5564    0.0000 O   0  0
   23.0362  -16.5623    0.0000 O   0  5
   30.8050  -20.6370    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
  8 12  2  0
 16 17  1  0
M  CHG  2  19  -1  20   1
M  END
> <Source_Id>
C02996

> <Synonyms>
Meclofenamate sodium
 Meclofenamic acid sodium salt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Meclofenamate sodium

> <Canonical_Smiles>
[Na+].Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl

> <MMDid>
2262

> <Molecular_Formula>
C14H10Cl2NNaO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.99862942

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    8.8648   -7.4176    0.0000 C   0  0
    8.1613   -7.0141    0.0000 C   0  0
    8.8648   -8.1555    0.0000 C   0  0
   10.1475   -7.4176    0.0000 N   0  0
    7.4544   -7.4176    0.0000 C   0  0  1  0  0  0
    9.5027   -8.5245    0.0000 N   0  0
   10.1475   -8.1555    0.0000 C   0  0
    6.7544   -7.0141    0.0000 C   0  0
    7.4544   -8.2314    0.0000 N   0  0
    6.0475   -7.4176    0.0000 O   0  0
    6.7544   -6.1969    0.0000 O   0  0
    6.7400   -8.6439    0.0000 C   0  0
    6.0255   -8.2314    0.0000 O   0  0
    6.7400   -9.4689    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
  1  2  1  0
 12 13  2  0
  1  3  2  0
 12 14  1  0
M  END
> <Source_Id>
C02997

> <Synonyms>
N-Acetyl-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-L-histidine

> <Canonical_Smiles>
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
2263

> <Molecular_Formula>
C8H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.080042

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
    0.6241    0.5966    0.0000 C   0  0  2  0  0  0
    1.3379    1.0069    0.0000 C   0  0  2  0  0  0
   -0.0759    1.0069    0.0000 C   0  0  1  0  0  0
    0.6241   -0.2172    0.0000 O   0  0
    1.3379    1.8276    0.0000 C   0  0  2  0  0  0
    2.0448    0.6069    0.0000 N   0  0
   -0.0759    1.8276    0.0000 C   0  0  2  0  0  0
   -0.7793    0.6103    0.0000 O   0  0
   -0.0793   -0.6172    0.0000 C   0  0  1  0  0  0
    0.6241    2.2379    0.0000 O   0  0
    2.0414    2.2414    0.0000 O   0  0
    2.0448   -0.2069    0.0000 C   0  0
   -0.7759    2.2379    0.0000 C   0  0
   -0.0897   -1.3310    0.0000 C   0  0
   -0.7793   -0.2138    0.0000 C   0  0
    2.7483   -0.6103    0.0000 C   0  0
    1.3414   -0.6138    0.0000 O   0  0
   -1.4931    1.8310    0.0000 O   0  0
   -0.7862   -1.8310    0.0000 N   0  0
    0.6207   -1.8379    0.0000 O   0  0
   -1.5379   -1.4897    0.0000 C   0  0  1  0  0  0
   -2.2069   -1.9724    0.0000 C   0  0
   -1.6207   -0.6690    0.0000 C   0  0
   -2.9586   -1.6310    0.0000 O   0  0
   -2.1241   -2.7931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  1
  9 14  1  0
  9 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  1
 22 24  1  0
 22 25  2  0
  7 10  1  0
M  END
> <Source_Id>
C02999

> <Synonyms>
N-Acetylmuramoyl-Ala
 N-Acetyl-D-muramoyl-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylmuramoyl-Ala

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(=O)C)C(=O)O

> <MMDid>
2264

> <Molecular_Formula>
C14H24N2O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.148183

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   14.7698  -11.9698    0.0000 C   0  0
   15.9822  -12.6698    0.0000 N   0  0
   17.1946  -11.9698    0.0000 C   0  0
   18.4070  -12.6698    0.0000 C   0  0
   19.6194  -11.9698    0.0000 C   0  0
   20.8318  -12.6698    0.0000 C   0  0  2  0  0  0
   22.0442  -11.9698    0.0000 C   0  0
   23.2566  -12.6698    0.0000 O   0  0
   13.5574  -12.6698    0.0000 N   0  0
   14.7698  -10.5699    0.0000 N   0  0
   20.8318  -14.1398    0.0000 N   0  0
   22.0442  -10.5699    0.0000 O   0  0
   19.6227  -14.8378    0.0000 C   0  0
   18.4085  -14.1368    0.0000 O   0  0
   19.6227  -16.2374    0.0000 C   0  0
   18.4085  -16.9384    0.0000 C   0  0
   18.4085  -18.3380    0.0000 C   0  0
   19.6206  -19.0378    0.0000 C   0  0
   20.8349  -18.3368    0.0000 C   0  0
   20.8349  -16.9372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  2  0
  6 11  1  6
  7 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
M  END
> <Source_Id>
C03001

> <Synonyms>
N-Benzoyl-D-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Benzoyl-D-arginine

> <Canonical_Smiles>
NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O

> <MMDid>
2265

> <Molecular_Formula>
C13H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.137891

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   14.5961  -15.1034    0.0000 C   0  0
   15.7764  -15.7815    0.0000 C   0  0
   13.4091  -15.7815    0.0000 C   0  0
   14.6597  -13.7344    0.0000 C   0  0
   15.7254  -17.1629    0.0000 C   0  0
   13.4091  -17.1629    0.0000 C   0  0
   15.7702  -13.0500    0.0000 C   0  0
   14.5961  -17.8600    0.0000 C   0  0
   16.8359  -17.7774    0.0000 O   0  0
   15.7702  -11.6810    0.0000 C   0  0
   14.6597  -19.1588    0.0000 O   0  0
   16.9444  -10.9967    0.0000 N   0  0
   14.5835  -11.0092    0.0000 O   0  0
   18.7528  -10.3437    0.0000 C   0  0
   19.9334  -11.0280    0.0000 C   0  0
   21.1201  -10.3437    0.0000 C   0  0
   22.3007  -11.0280    0.0000 C   0  0
   23.4812  -10.3437    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6  8  1  0
M  END
> <Source_Id>
C03002

> <Synonyms>
N-Caffeoylputrescine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Caffeoylputrescine

> <Canonical_Smiles>
NCCCCNC(=O)\C=C\c1ccc(O)c(O)c1

> <MMDid>
2266

> <Molecular_Formula>
C13H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.131743

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   -0.0310   -0.5207    0.0000 C   0  0  2  0  0  0
    0.7241    0.2241    0.0000 N   0  3
   -0.7379   -0.1138    0.0000 O   0  0
   -0.0310   -1.3379    0.0000 C   0  0  1  0  0  0
    1.4552    0.6759    0.0000 C   0  0
    0.0241    0.6310    0.0000 C   0  0
   -1.4448   -0.5207    0.0000 C   0  0  1  0  0  0
   -0.7379   -1.7379    0.0000 C   0  0  2  0  0  0
    0.6724   -1.7379    0.0000 O   0  0
    1.4448    1.4517    0.0000 C   0  0
    0.0172    1.4483    0.0000 C   0  0
   -1.4448   -1.3379    0.0000 C   0  0  2  0  0  0
   -2.1379   -0.1138    0.0000 C   0  0
   -0.7379   -2.5483    0.0000 O   0  0
    0.7276    1.8586    0.0000 C   0  0
    2.1379    1.8690    0.0000 C   0  0
   -2.1379   -1.7379    0.0000 O   0  0
   -2.7621   -0.6379    0.0000 O   0  0
    2.8448    1.4621    0.0000 O   0  0
    2.1552    2.7241    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  1
  8 14  1  1
 10 15  1  0
 10 16  1  0
 12 17  1  6
 13 18  1  0
 16 19  1  0
 16 20  2  0
  8 12  1  0
 11 15  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C03003

> <Synonyms>
N-Glucosylnicotinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glucosylnicotinate

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C(=O)O

> <MMDid>
2267

> <Molecular_Formula>
C12H16NO7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
286.093228

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   17.9459  -14.0658    0.0000 C   0  0
   19.0926  -13.4009    0.0000 C   0  0
   17.9459  -15.3953    0.0000 C   0  0
   16.7993  -13.4009    0.0000 C   0  0
   20.1049  -14.2730    0.0000 C   0  0  1  0  0  0
   16.7993  -16.0661    0.0000 C   0  0
   15.6528  -14.0658    0.0000 C   0  0
   21.3552  -13.8279    0.0000 C   0  0
   20.1110  -15.7854    0.0000 N   0  0
   15.6528  -15.3893    0.0000 C   0  0
   22.4986  -14.6786    0.0000 O   0  0
   21.3370  -12.5166    0.0000 O   0  0
   21.5662  -17.0785    0.0000 O   0  0
   14.5062  -16.0661    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
  7 10  2  0
M  END
> <Source_Id>
C03004

> <Synonyms>
N-Hydroxy-L-tyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Hydroxy-L-tyrosine

> <Canonical_Smiles>
ON[C@@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
2268

> <Molecular_Formula>
C9H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.068809

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.0839  -15.1265    0.0000 C   0  0
   16.9101  -14.4565    0.0000 C   0  0
   18.0839  -16.4785    0.0000 C   0  0
   19.3093  -14.3804    0.0000 N   0  0
   15.7546  -15.1265    0.0000 C   0  0
   16.9738  -13.1868    0.0000 C   0  0
   16.9101  -17.1607    0.0000 C   0  0
   20.7085  -15.3156    0.0000 C   0  0
   15.7546  -16.4785    0.0000 C   0  0
   18.1353  -12.5231    0.0000 O   0  0
   15.8123  -12.5291    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7  9  2  0
M  END
> <Source_Id>
C03005

> <Synonyms>
N-Methylanthranilate
 N-Methylanthranilic acid
 2-(Methylamino)benzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylanthranilate

> <Canonical_Smiles>
CNc1ccccc1C(=O)O

> <MMDid>
2269

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.0103  -14.7671    0.0000 N   0  0
   19.0103  -13.3395    0.0000 C   0  0
   17.8956  -15.4228    0.0000 C   0  0
   20.1311  -15.4228    0.0000 C   0  0
   17.8837  -12.6896    0.0000 C   0  0
   20.1311  -12.6896    0.0000 O   0  0
   17.8956  -16.7224    0.0000 C   0  0
   20.1311  -16.7165    0.0000 N   0  0
   16.7629  -13.3395    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  7  8  1  0
M  END
> <Source_Id>
C03007

> <Synonyms>
N-Propanoylimidazole
 N-Propionylimidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Propanoylimidazole

> <Canonical_Smiles>
CCC(=O)n1ccnc1

> <MMDid>
2270

> <Molecular_Formula>
C6H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.063663

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   19.9814  -13.6250    0.0000 C   0  0  1  0  0  0
   18.8765  -13.0136    0.0000 C   0  0  2  0  0  0
   21.2167  -12.2437    0.0000 O   0  0
   19.9637  -14.8944    0.0000 C   0  0  1  0  0  0
   17.7775  -13.6660    0.0000 C   0  0  2  0  0  0
   18.9289  -11.7384    0.0000 O   0  0
   23.2904  -12.2614    0.0000 C   0  0  1  0  0  0
   18.9058  -15.5644    0.0000 C   0  0
   21.2985  -15.7481    0.0000 N   0  0
   16.3492  -12.2437    0.0000 O   0  0
   17.7775  -14.9297    0.0000 C   0  0  2  0  0  0
   23.2904  -13.5367    0.0000 C   0  0  2  0  0  0
   24.3776  -11.6208    0.0000 O   0  0
   14.2511  -12.2084    0.0000 C   0  0  1  0  0  0
   16.6783  -15.6462    0.0000 N   0  0
   24.3776  -14.1833    0.0000 C   0  0  1  0  0  0
   22.3194  -14.1133    0.0000 O   0  0
   25.5001  -12.2614    0.0000 C   0  0
   13.1285  -11.5737    0.0000 O   0  0
   14.2511  -13.4838    0.0000 C   0  0  1  0  0  0
   25.5001  -13.5367    0.0000 C   0  0  2  0  0  0
   24.1949  -15.7873    0.0000 N   0  0
   12.0413  -12.2084    0.0000 C   0  0  1  0  0  0
   13.1285  -14.1303    0.0000 C   0  0  2  0  0  0
   15.3618  -14.1303    0.0000 N   0  0
   26.0115  -14.9773    0.0000 O   0  0
   25.2944  -16.8099    0.0000 C   0  0
   12.0413  -13.4838    0.0000 C   0  0  2  0  0  0
   10.9363  -11.5737    0.0000 C   0  0
   13.1285  -15.4057    0.0000 O   0  0
   25.2944  -18.1611    0.0000 C   0  0
   26.3994  -16.1750    0.0000 O   0  0
   11.0004  -14.2003    0.0000 O   0  0
    9.8314  -12.2202    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  4  9  1  6
  5 10  1  1
  5 11  1  0
  7 12  1  0
  7 13  1  0
 14 10  1  6
 11 15  1  6
 12 16  1  0
 12 17  1  6
 13 18  1  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  1
 19 23  1  0
 20 24  1  0
 20 25  1  6
 21 26  1  6
 22 27  1  0
 23 28  1  0
 23 29  1  1
 24 30  1  1
 27 31  1  0
 27 32  2  0
 28 33  1  6
 29 34  1  0
  8 11  1  0
 18 21  1  0
 24 28  1  0
M  END
> <Source_Id>
C03009

> <Synonyms>
N3'-Acetylgentamicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N3'-Acetylgentamicin

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O

> <MMDid>
2271

> <Molecular_Formula>
C19H36N4O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.238061

$$$$

  SciTegic01210910582D

 35 37  0  0  0  0            999 V2000
   22.2613  -17.6137    0.0000 C   0  0
   23.6339  -16.0361    0.0000 O   0  0
   20.5928  -17.2680    0.0000 C   0  0
   23.7897  -17.2729    0.0000 C   0  0
   23.3640  -13.9422    0.0000 C   0  0
   19.5656  -18.1548    0.0000 C   0  0
   19.5054  -17.2580    0.0000 O   0  0
   22.9078  -18.2600    0.0000 C   0  0
   24.6912  -18.1047    0.0000 N   0  0
   22.0913  -13.5363    0.0000 C   0  0
   22.4170  -12.9200    0.0000 O   0  0
   17.5465  -17.5248    0.0000 O   0  0
   20.9035  -17.8843    0.0000 C   0  0
   19.9266  -14.1125    0.0000 C   0  0
   22.7674  -14.4683    0.0000 O   0  0
   20.4428  -13.4812    0.0000 C   0  0
   17.5465  -15.8312    0.0000 C   0  0
   20.1217  -19.0009    0.0000 N   0  0
   19.1399  -13.1354    0.0000 C   0  0
   18.8693  -14.3881    0.0000 N   0  0
   19.8916  -12.5392    0.0000 C   0  0
   16.5994  -14.8091    0.0000 O   0  0
   16.2687  -15.4254    0.0000 C   0  0
   18.1278  -13.6065    0.0000 O   0  0
   19.4960  -15.2997    0.0000 C   0  0
   20.4327  -11.5922    0.0000 O   0  0
   14.6252  -15.3703    0.0000 C   0  0
   14.1090  -16.0015    0.0000 C   0  0
   16.8100  -16.3574    0.0000 N   0  0
   20.6182  -15.1591    0.0000 C   0  0
   19.1305  -16.2565    0.0000 O   0  0
   13.3225  -15.0244    0.0000 C   0  0
   14.0740  -14.4282    0.0000 C   0  0
   12.3053  -15.6356    0.0000 O   0  0
   14.6152  -13.4812    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 25 30  1  0
 25 31  2  0
 27 32  1  0
 27 33  1  0
 32 34  1  0
 33 35  1  0
  8 13  1  0
 16 19  1  0
 28 32  1  0
M  END
> <Source_Id>
C03010

> <Synonyms>
N3'-Acetyltobramycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N3'-Acetyltobramycin

> <Canonical_Smiles>
CC(=O)NC1C(O)C(CO)OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)CC3N)C2O)C1O

> <MMDid>
2272

> <Molecular_Formula>
C20H39N5O10

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.269695

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   17.7920  -14.7693    0.0000 C   0  0
   17.7920  -16.1719    0.0000 C   0  0
   19.0095  -14.0554    0.0000 C   0  0
   16.5745  -14.0746    0.0000 C   0  0
   19.0160  -16.8793    0.0000 C   0  0
   16.5745  -16.8793    0.0000 C   0  0
   20.2335  -14.7630    0.0000 C   0  0
   19.0732  -12.7422    0.0000 O   0  0
   15.3760  -14.7693    0.0000 C   0  0
   20.2144  -16.1654    0.0000 C   0  0
   15.3760  -16.1719    0.0000 C   0  0
   21.4319  -14.0619    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 10  2  0
  9 11  1  0
M  END
> <Source_Id>
C03012
NAPHTHALENE-12-DIOL
C03012

> <Synonyms>
Naphthalene-1,2-diol
 1,2-Naphthalenediol
 beta-Naphthohydroquinone
 1,2-Dihydroxynaphthalene
1,2-dihydroxynaphthalene
Naphthalene-1,2-diol

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Naphthalene-1,2-diol

> <Canonical_Smiles>
Oc1ccc2ccccc2c1O

> <MMDid>
2273

> <Molecular_Formula>
C10H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.05243

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   19.6326  -15.1133    0.0000 C   0  0  1  0  0  0
   18.4211  -14.4173    0.0000 C   0  0
   20.8570  -14.4173    0.0000 C   0  0
   19.6326  -16.5246    0.0000 N   0  0
   17.2226  -15.1133    0.0000 O   0  0
   22.0686  -15.1198    0.0000 O   0  0
   20.8570  -13.0254    0.0000 O   0  0
   16.0045  -14.4173    0.0000 C   0  0
   16.0045  -13.0189    0.0000 N   0  0
   14.7931  -15.1262    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C03015

> <Synonyms>
O-Carbamoyl-L-serine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Carbamoyl-L-serine

> <Canonical_Smiles>
N[C@@H](COC(=O)N)C(=O)O

> <MMDid>
2274

> <Molecular_Formula>
C4H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.048408

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.1966    0.0690    0.0000 C   0  0
   -0.5172   -0.3448    0.0000 O   0  0
    0.9103   -0.3448    0.0000 C   0  0
    0.1966    0.8931    0.0000 C   0  0
   -1.2345    0.0690    0.0000 C   0  0
    0.9103   -1.1690    0.0000 N   0  3
    0.9103    1.3069    0.0000 C   0  0
   -1.9483   -0.3448    0.0000 C   0  0
   -1.2345    0.8931    0.0000 O   0  0
    0.1966   -1.5828    0.0000 C   0  0
    1.6241   -1.5828    0.0000 C   0  0
    0.1138   -0.9552    0.0000 C   0  0
    0.9103    2.1310    0.0000 O   0  0
    1.6241    0.8931    0.0000 O   0  5
   -2.6621    0.0690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
M  CHG  2   6   1  14  -1
M  END
> <Source_Id>
C03017
HMDB00824
M_pcrn_x

> <Synonyms>
O-Propanoylcarnitine
 O-Propionylcarnitine
Propionylcarnitine
propionyl-carnitine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
O-Propanoylcarnitine

> <Canonical_Smiles>
CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
2275

> <Molecular_Formula>
C10H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.131409

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    0.6172    0.8241    0.0000 C   0  0  2  0  0  0
    0.8345    0.1069    0.0000 C   0  0  1  0  0  0
    1.3483    0.6517    0.0000 C   0  0
   -0.1207    0.9897    0.0000 C   0  0  1  0  0  0
    0.8034    1.6276    0.0000 O   0  0
    0.3241   -0.4483    0.0000 C   0  0  1  0  0  0
    2.0655    0.4621    0.0000 C   0  0
    1.8759    1.1862    0.0000 C   0  0
   -0.6310    0.4345    0.0000 C   0  0  2  0  0  0
   -0.3448    1.7035    0.0000 O   0  0
    0.8034    2.3759    0.0000 C   0  0
   -0.4069   -0.2793    0.0000 C   0  0  2  0  0  0
    0.6483   -1.1172    0.0000 C   0  0
   -1.0138    1.0862    0.0000 C   0  0
    1.4552    2.7517    0.0000 C   0  0
    0.1552    2.7517    0.0000 O   0  0
   -0.9931   -0.7448    0.0000 C   0  0  1  0  0  0
   -1.1448    0.4276    0.0000 O   0  0
    0.3241   -1.7966    0.0000 C   0  0
    2.1034    2.3759    0.0000 C   0  0
   -0.9897   -1.4966    0.0000 C   0  0  2  0  0  0
   -1.7103   -0.5207    0.0000 C   0  0
   -0.4069   -1.9655    0.0000 C   0  0
    0.7931   -2.3828    0.0000 C   0  0
    2.7517    2.7517    0.0000 C   0  0
   -1.7035   -1.7345    0.0000 C   0  0
   -0.9897   -2.2483    0.0000 O   0  0
   -2.1448   -1.1241    0.0000 C   0  0
    0.5207   -3.0828    0.0000 O   0  0
   -1.9379   -2.4483    0.0000 O   0  0
   -2.8966   -1.1241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  6 12  1  0
  6 13  1  6
  9 14  1  6
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  6
 13 19  2  0
 15 20  1  0
 17 21  1  0
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  1
 22 28  2  0
 24 29  1  0
 26 30  2  0
 28 31  1  0
  2  3  1  1
  9 12  1  0
 21 23  1  0
 26 28  1  0
M  END
> <Source_Id>
C03019

> <Synonyms>
Phorbol 13-butanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phorbol 13-butanoate

> <Canonical_Smiles>
CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)C4=O)[C@@H]1C2(C)C

> <MMDid>
2276

> <Molecular_Formula>
C24H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.230455

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   17.5747  -15.7887    0.0000 C   0  0  1  0  0  0
   18.7286  -16.4898    0.0000 C   0  0  2  0  0  0
   16.3572  -16.5026    0.0000 C   0  0  2  0  0  0
   17.5619  -14.3672    0.0000 C   0  0
   20.0288  -15.7759    0.0000 C   0  0  1  0  0  0
   18.7793  -17.8221    0.0000 C   0  0
   16.3572  -17.9049    0.0000 C   0  0
   15.1460  -15.8079    0.0000 C   0  0
   16.3444  -15.1130    0.0000 C   0  0
   18.7921  -13.6533    0.0000 C   0  0
   20.0351  -14.3546    0.0000 C   0  0  2  0  0  0
   21.3738  -16.2094    0.0000 C   0  0
   17.5874  -18.6060    0.0000 C   0  0
   15.1460  -18.6125    0.0000 C   0  0
   13.9413  -16.5026    0.0000 C   0  0
   21.3865  -13.9211    0.0000 C   0  0  2  0  0  0
   19.9588  -12.9649    0.0000 C   0  0
   22.2088  -15.0813    0.0000 C   0  0
   13.9413  -17.9049    0.0000 C   0  0
   21.8263  -12.6079    0.0000 O   0  0
   12.7365  -18.5870    0.0000 O   0  0
   23.1840  -12.3340    0.0000 C   0  0
   24.1018  -13.3665    0.0000 C   0  0
   23.6238  -11.0145    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C03027
LMST02020057

> <Synonyms>
Testosterone acetate
LMST02020057

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Testosterone acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2277

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.0063  -14.7755    0.0000 C   0  0
   17.7889  -14.0836    0.0000 C   0  0
   19.0063  -16.1850    0.0000 C   0  0
   20.2108  -14.0771    0.0000 C   0  0
   16.5781  -14.7755    0.0000 N   0  0
   17.7826  -12.7567    0.0000 O   0  0
   17.7889  -16.8962    0.0000 N   0  0
   21.4217  -14.7755    0.0000 O   0  0
   20.2045  -12.7567    0.0000 O   0  0
   16.5781  -16.1850    0.0000 C   0  0
   15.3672  -16.8769    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
 10 11  2  0
  7 10  1  0
M  END
> <Source_Id>
C03030

> <Synonyms>
Uracil 5-carboxylate
 Uracil 5-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uracil 5-carboxylate

> <Canonical_Smiles>
OC(=O)C1=CNC(=O)NC1=O

> <MMDid>
2278

> <Molecular_Formula>
C5H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.017108

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   19.1536  -15.9432    0.0000 C   0  0  2  0  0  0
   18.7354  -17.2417    0.0000 C   0  0  1  0  0  0
   20.2525  -14.0390    0.0000 N   0  0
   18.0486  -15.1503    0.0000 O   0  0
   17.3681  -17.2417    0.0000 C   0  0  1  0  0  0
   19.5346  -18.3405    0.0000 O   0  0
   19.0789  -13.3398    0.0000 C   0  0
   21.4512  -13.3398    0.0000 C   0  0
   16.9560  -15.9432    0.0000 C   0  0  1  0  0  0
   16.5691  -18.3405    0.0000 O   0  0
   20.8831  -18.3344    0.0000 P   0  0
   19.0789  -11.9724    0.0000 N   0  0
   17.9751  -14.0140    0.0000 O   0  0
   21.4512  -11.9724    0.0000 C   0  0
   15.6699  -15.5186    0.0000 C   0  0
   22.1741  -18.3344    0.0000 O   0  0
   20.8831  -16.9795    0.0000 O   0  0
   20.8831  -19.6954    0.0000 O   0  0
   20.2588  -11.2918    0.0000 C   0  0
   14.6522  -16.4239    0.0000 O   0  0
   20.2525  -10.0008    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 15 20  1  0
 19 21  2  0
  5  9  1  0
 14 19  1  0
M  END
> <Source_Id>
C03031

> <Synonyms>
Uridine 2'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uridine 2'-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](OP(=O)(O)O)[C@@H]1O)N2C=CC(=O)NC2=O

> <MMDid>
2279

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
    2.5466  -12.3546    0.0000 C   0  0
    2.5466  -13.1799    0.0000 C   0  0
    1.8296  -11.9488    0.0000 C   0  0
    3.3435  -13.3724    0.0000 N   0  0
    1.8296  -13.5960    0.0000 C   0  0
    1.1230  -12.3546    0.0000 C   0  0
    1.8151  -11.1201    0.0000 C   0  0
    3.7699  -12.6237    0.0000 C   0  0
    1.1230  -13.1799    0.0000 C   0  0
    3.2417  -11.9333    0.0000 C   0  0
    2.5323  -10.7019    0.0000 C   0  0
    3.2458  -11.1125    0.0000 C   0  0
    2.7052   -9.8955    0.0000 C   0  0
    3.5196   -9.8073    0.0000 N   0  0
    3.8560  -10.5645    0.0000 C   0  0
    4.6784  -10.4786    0.0000 C   0  0
    4.8505   -9.6734    0.0000 C   0  0
    4.1353   -9.2587    0.0000 C   0  0
    4.0536   -8.4364    0.0000 O   0  0
    5.2312  -11.0943    0.0000 O   0  0
    5.6076   -9.3370    0.0000 C   0  0
    6.2753   -9.8266    0.0000 C   0  0
    5.6972   -8.5151    0.0000 O   0  0
    2.7000   -9.0667    0.0000 C   0  0
    1.8750   -9.8917    0.0000 C   0  0
  1  3  1  0
  1 10  1  0
 11 12  1  0
 12 15  1  0
 14 13  1  0
 13 11  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
 10  8  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  5  9  2  0
 18 19  2  0
  7 11  1  0
 16 20  2  0
  4  8  1  0
 17 21  2  0
  6  9  1  0
 21 22  1  0
 21 23  1  0
 12 10  1  0
 13 24  1  0
  1  2  2  0
 13 25  1  0
M  END
> <Source_Id>
C03032

> <Synonyms>
alpha-Cyclopiazonate
 alpha-Cyclopiazonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cyclopiazonate

> <Canonical_Smiles>
C\C(=C\1/C(=O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O)\O

> <MMDid>
2280

> <Molecular_Formula>
C20H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.147393

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    3.3690   -0.0379    0.0000 C   0  0  2  0  0  0
    3.7655    1.0793    0.0000 N   0  0
    2.7586    0.4000    0.0000 O   0  0
    3.1379   -0.7552    0.0000 C   0  0
    3.1172    1.4621    0.0000 C   0  0
    4.4241    1.4621    0.0000 C   0  0
    2.1552   -0.0379    0.0000 C   0  0  1  0  0  0
    2.3828   -0.7552    0.0000 C   0  0  1  0  0  0
    3.1172    2.2207    0.0000 N   0  0
    2.4655    1.0897    0.0000 O   0  0
    4.4241    2.2207    0.0000 C   0  0
    1.4414    0.1966    0.0000 C   0  0
    1.9379   -1.3586    0.0000 O   0  0
    3.7655    2.5966    0.0000 C   0  0
    5.0724    2.5966    0.0000 C   0  0
    0.8828   -0.3000    0.0000 O   0  0
    3.7621    3.3448    0.0000 O   0  0
    0.1310   -0.3000    0.0000 P   0  0
   -0.6172   -0.3000    0.0000 O   0  0
    0.1345    0.4517    0.0000 O   0  0
    0.1310   -1.0483    0.0000 O   0  0
   -1.3690   -0.3000    0.0000 P   0  0
   -2.1138   -0.3034    0.0000 O   0  0
   -1.3690    0.4517    0.0000 O   0  0
   -1.3690   -1.0483    0.0000 O   0  0
   -2.7621   -0.6793    0.0000 C   0  0  1  0  0  0
   -3.4172   -0.3069    0.0000 O   0  0
   -2.7621   -1.4276    0.0000 C   0  0  1  0  0  0
   -4.0690   -0.6793    0.0000 C   0  0  1  0  0  0
   -3.4172   -1.8069    0.0000 C   0  0  2  0  0  0
   -2.1138   -1.8069    0.0000 O   0  0
   -4.0690   -1.4276    0.0000 C   0  0  1  0  0  0
   -4.7172   -0.3034    0.0000 C   0  0
   -3.4172   -2.5552    0.0000 O   0  0
   -4.7103   -1.8069    0.0000 O   0  0
   -4.7138    0.4448    0.0000 O   0  0
   -5.3655   -0.6793    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  1
 33 36  1  0
 33 37  2  0
  7  8  1  0
 11 14  1  0
 30 32  1  0
M  END
> <Source_Id>
C03034

> <Synonyms>
dTDP-D-galacturonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-galacturonate

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(=O)O)O2)C(=O)NC1=O

> <MMDid>
2281

> <Molecular_Formula>
C16H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.055027

$$$$

  SciTegic01210910582D

 67 69  0  0  1  0            999 V2000
   -0.9862    1.6379    0.0000 N   0  0
   -1.5586    1.4862    0.0000 C   0  0  2  0  0  0
   -0.5207    1.2724    0.0000 C   0  0
   -0.7724    2.1897    0.0000 C   0  0
   -2.0345    1.8345    0.0000 O   0  0
   -1.7345    0.9379    0.0000 C   0  0  1  0  0  0
   -0.0207    1.5897    0.0000 C   0  0
   -0.4897    0.6828    0.0000 N   0  0
   -0.1793    2.1621    0.0000 N   0  0
   -2.5172    1.4966    0.0000 C   0  0  1  0  0  0
   -2.3345    0.9379    0.0000 C   0  0  1  0  0  0
   -1.3793    0.4621    0.0000 O   0  0
    0.5069    1.3310    0.0000 C   0  0
    0.0448    0.4103    0.0000 C   0  0
   -3.0690    1.6655    0.0000 C   0  0
   -2.6241    0.5172    0.0000 O   0  0
    0.5414    0.7414    0.0000 N   0  0
    1.0207    1.6276    0.0000 N   0  0
   -3.8655    1.2897    0.0000 O   0  0
   -3.2517    0.5207    0.0000 P   0  0
   -4.8517    0.8690    0.0000 P   0  0
   -3.8310    0.5069    0.0000 O   0  0
   -3.2586   -0.0724    0.0000 O   0  0
   -3.3000    1.1621    0.0000 O   0  0
   -4.8517   -0.3207    0.0000 O   0  0
   -4.8586    1.4414    0.0000 O   0  0
   -5.4414    0.8724    0.0000 O   0  0
   -4.8517   -1.5345    0.0000 P   0  0
   -4.2138   -1.5345    0.0000 O   0  0
   -4.8552   -2.1759    0.0000 O   0  0
   -5.4379   -1.5345    0.0000 O   0  0
   -3.6586   -1.2172    0.0000 C   0  0
   -3.1103   -1.5310    0.0000 C   0  0
   -2.5586   -1.2103    0.0000 C   0  0
   -3.1103   -2.1724    0.0000 C   0  0
   -3.1138   -0.8931    0.0000 C   0  0
   -2.0414   -1.5069    0.0000 C   0  0
   -2.5621   -0.5724    0.0000 O   0  0
   -1.4897   -1.1862    0.0000 N   0  0
   -2.0448   -2.1483    0.0000 O   0  0
   -0.9414   -1.5035    0.0000 C   0  0
   -0.3862   -1.1793    0.0000 C   0  0
    0.1621   -1.5000    0.0000 C   0  0
    0.7172   -1.1759    0.0000 N   0  0
    0.1586   -2.1379    0.0000 O   0  0
    1.2724   -1.4966    0.0000 C   0  0
    1.8207   -1.1724    0.0000 C   0  0
    2.3759   -1.4931    0.0000 S   0  0
    2.9310   -1.1724    0.0000 C   0  0
    3.4897   -1.4966    0.0000 C   0  0
    2.9345   -0.5241    0.0000 O   0  0
    4.0448   -1.1724    0.0000 C   0  0
    4.6034   -1.4897    0.0000 C   0  0
    5.1621   -1.1690    0.0000 C   0  0
    5.7172   -1.4862    0.0000 C   0  0
    6.2724   -1.1621    0.0000 C   0  0
    6.2724   -0.5172    0.0000 C   0  0
    6.8345   -0.1966    0.0000 C   0  0
    6.8345    0.4517    0.0000 C   0  0
    6.2724    0.7690    0.0000 C   0  0
    6.2655    1.4138    0.0000 C   0  0
    5.7035    1.7345    0.0000 C   0  0
    5.1483    1.4069    0.0000 C   0  0
    4.5862    1.7241    0.0000 C   0  0
    4.0310    1.3966    0.0000 C   0  0
    3.4690    1.7172    0.0000 C   0  0
    2.9103    1.3897    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03035

> <Synonyms>
gamma-Linolenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Linolenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2282

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   12.1588   -6.8439    0.0000 C   0  0
   12.5714   -6.2273    0.0000 C   0  0
   11.3838   -7.2565    0.0000 C   0  0
   13.0571   -7.0023    0.0000 C   0  0
   11.9238   -6.2776    0.0000 C   0  0
   12.5714   -7.5383    0.0000 C   0  0
   12.3130   -5.6837    0.0000 C   0  0
   13.0068   -5.9421    0.0000 C   0  0
   11.7964   -8.1052    0.0000 C   0  0
   13.4966   -7.7966    0.0000 C   0  0
   10.7117   -7.0387    0.0000 O   0  0
   14.0603   -8.2418    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  3 11  2  0
 10 12  2  0
M  END
> <Source_Id>
C03037
CPD-1902
CPD-864
LMPR0102120008

> <Synonyms>
(+)-Bornane-2,5-dione
 2,5-Diketocamphane
(+)-bornane-2,5-dione
2,5-diketocamphane
LMPR0102120008

> <Source>
KEGG_Compound
BioCyc
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Bornane-2,5-dione

> <Canonical_Smiles>
CC1(C)C2CC(=O)C1(C)CC2=O

> <MMDid>
2283

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.7658  -15.8369    0.0000 C   0  0  2  0  0  0
   18.9890  -15.1259    0.0000 C   0  0  2  0  0  0
   16.5618  -15.1259    0.0000 C   0  0
   17.7658  -17.2330    0.0000 C   0  0
   18.9890  -13.7170    0.0000 C   0  0
   20.1295  -15.8241    0.0000 O   0  0
   16.5618  -13.7170    0.0000 C   0  0
   16.5555  -17.9246    0.0000 C   0  0
   18.9699  -17.9311    0.0000 C   0  0
   17.7658  -13.0254    0.0000 C   0  0
   17.7658  -11.7693    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C03039

> <Synonyms>
(+)-trans-Piperitenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-trans-Piperitenol

> <Canonical_Smiles>
CC(C)[C@H]1CCC(=C[C@@H]1O)C

> <MMDid>
2284

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   23.3026  -14.4032    0.0000 C   0  0
   24.5123  -15.1045    0.0000 C   0  0
   22.0930  -15.1045    0.0000 C   0  0
   25.7282  -14.4032    0.0000 C   0  0
   20.8770  -14.4032    0.0000 C   0  0
   26.9379  -15.1045    0.0000 C   0  0  2  0  0  0
   19.6674  -15.1045    0.0000 C   0  0
   28.1473  -14.4032    0.0000 C   0  0
   26.9379  -16.5008    0.0000 O   0  0
   18.4514  -14.4032    0.0000 C   0  0
   29.3569  -15.1045    0.0000 O   0  0
   28.1473  -13.0006    0.0000 O   0  0
   17.2418  -15.1045    0.0000 C   0  0
   16.0322  -14.4032    0.0000 C   0  0
   14.8162  -15.1045    0.0000 C   0  0
   13.6066  -14.4032    0.0000 C   0  0
   12.3972  -15.1045    0.0000 C   0  0
   11.1810  -14.4032    0.0000 C   0  0
    9.9716  -15.1045    0.0000 C   0  0
    8.7619  -14.4032    0.0000 C   0  0
    7.5460  -15.1045    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  6
  7 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C03042

> <Synonyms>
(R)-2-Hydroxystearate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-Hydroxystearate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[C@@H](O)C(=O)O

> <MMDid>
2285

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
    5.1570  -11.7594    0.0000 C   0  0  2  0  0  0
    4.5189  -12.2513    0.0000 C   0  0
    5.9277  -11.9898    0.0000 N   0  0
    5.1426  -10.9224    0.0000 C   0  0
    3.8102  -11.8504    0.0000 C   0  0
    4.5189  -13.0641    0.0000 C   0  0
    6.3776  -11.3233    0.0000 C   0  0
    6.4301  -12.9730    0.0000 C   0  0
    5.8960  -10.6919    0.0000 C   0  0
    3.1161  -12.2513    0.0000 C   0  0
    3.8102  -13.4719    0.0000 N   0  0
    3.1161  -13.0641    0.0000 C   0  0
    2.4185  -13.4581    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
 10 12  1  0
 12 13  1  0
  7  9  1  0
 11 12  2  0
M  END
> <Source_Id>
C03043

> <Synonyms>
(R)-6-Hydroxynicotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-6-Hydroxynicotine

> <Canonical_Smiles>
CN1CCC[C@@H]1c2ccc(O)nc2

> <MMDid>
2286

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910582D

  6  5  0  0  1  0            999 V2000
   17.8054  -14.4226    0.0000 C   0  0  1  0  0  0
   19.0146  -15.1174    0.0000 C   0  0  1  0  0  0
   16.5894  -15.1174    0.0000 C   0  0
   17.8054  -13.0203    0.0000 O   0  0
   20.2306  -14.4226    0.0000 C   0  0
   19.0146  -16.5197    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
M  END
> <Source_Id>
C03044

> <Synonyms>
(R,R)-Butane-2,3-diol
 (R,R)-2,3-Butanediol
 (R,R)-2,3-Butylene glycol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R,R)-Butane-2,3-diol

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)O

> <MMDid>
2287

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   23.3026  -14.4032    0.0000 C   0  0
   24.5123  -15.1045    0.0000 C   0  0
   22.0930  -15.1045    0.0000 C   0  0
   25.7282  -14.4032    0.0000 C   0  0
   20.8770  -14.4032    0.0000 C   0  0
   26.9379  -15.1045    0.0000 C   0  0  1  0  0  0
   19.6674  -15.1045    0.0000 C   0  0
   28.1473  -14.4032    0.0000 C   0  0
   26.9379  -16.5008    0.0000 O   0  0
   18.4514  -14.4032    0.0000 C   0  0
   29.3569  -15.1045    0.0000 O   0  0
   28.1473  -13.0006    0.0000 O   0  0
   17.2418  -15.1045    0.0000 C   0  0
   16.0322  -14.4032    0.0000 C   0  0
   14.8162  -15.1045    0.0000 C   0  0
   13.6066  -14.4032    0.0000 C   0  0
   12.3972  -15.1045    0.0000 C   0  0
   11.1810  -14.4032    0.0000 C   0  0
    9.9716  -15.1045    0.0000 C   0  0
    8.7619  -14.4032    0.0000 C   0  0
    7.5460  -15.1045    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  1
  7 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C03045
LMFA01050286

> <Synonyms>
(S)-2-Hydroxystearate
LMFA01050286

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-2-Hydroxystearate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[C@H](O)C(=O)O

> <MMDid>
2288

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   21.4417  -16.5207    0.0000 C   0  0
   21.4417  -15.1176    0.0000 N   0  0
   20.2251  -17.2159    0.0000 N   0  0
   22.6583  -17.2159    0.0000 N   0  0
   20.2317  -14.4224    0.0000 C   0  0
   19.0150  -15.1176    0.0000 C   0  0
   17.8050  -14.4224    0.0000 C   0  0
   16.5883  -15.1176    0.0000 C   0  0
   15.3783  -14.4224    0.0000 N   0  0
   15.3783  -13.0193    0.0000 C   0  0
   16.5949  -12.3241    0.0000 N   0  0
   14.1617  -12.3241    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C03047

> <Synonyms>
1,4-Diguanidinobutane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Diguanidinobutane

> <Canonical_Smiles>
NC(=N)NCCCCNC(=N)N

> <MMDid>
2289

> <Molecular_Formula>
C6H16N6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.143644

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   24.4773  -13.7471    0.0000 C   0  0
   23.2669  -13.0451    0.0000 C   0  0
   24.4773  -15.1508    0.0000 C   0  0
   22.0563  -13.7471    0.0000 C   0  0
   23.2669  -11.6478    0.0000 O   0  0
   23.2669  -15.8462    0.0000 C   0  0
   20.8393  -13.0451    0.0000 C   0  0
   22.0563  -15.1508    0.0000 C   0  0
   19.6287  -13.7471    0.0000 C   0  0
   20.8393  -15.8462    0.0000 C   0  0
   18.4181  -13.0451    0.0000 C   0  0
   19.6287  -15.1508    0.0000 C   0  0
   17.2011  -13.7471    0.0000 C   0  0
   18.4181  -15.8462    0.0000 C   0  0
   15.9905  -13.0451    0.0000 C   0  0
   17.2011  -15.1508    0.0000 C   0  0
   14.7735  -13.7471    0.0000 C   0  0
   15.9905  -15.8462    0.0000 C   0  0
   13.5629  -13.0451    0.0000 C   0  0
   14.7735  -15.1508    0.0000 C   0  0
   12.3523  -13.7471    0.0000 C   0  0
   13.5629  -15.8462    0.0000 C   0  0
   13.5629  -17.2499    0.0000 C   0  0
   12.3459  -17.9453    0.0000 O   0  0
   14.7799  -17.9453    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C03049
LMFA01050210

> <Synonyms>
13-Hydroxydocosanoic acid
 13-Hydroxydocosanoate
LMFA01050210

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
13-Hydroxydocosanoic acid

> <Canonical_Smiles>
CCCCCCCCCC(O)CCCCCCCCCCCC(=O)O

> <MMDid>
2290

> <Molecular_Formula>
C22H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.329045

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.4379   -0.2345    0.0000 C   0  0
   -0.2241    0.1448    0.0000 C   0  0
    1.1035    0.1517    0.0000 C   0  0
    0.4517   -1.0172    0.0000 C   0  0
   -0.8828   -0.2414    0.0000 C   0  0
   -0.2172    0.9552    0.0000 C   0  0
    1.1035    0.9207    0.0000 C   0  0
    1.8310   -0.0828    0.0000 C   0  0
   -0.2207   -1.3793    0.0000 C   0  0
   -0.8828   -1.0000    0.0000 C   0  0
   -1.5414    0.1345    0.0000 C   0  0
   -0.8793    0.4724    0.0000 C   0  0
    0.4345    1.3000    0.0000 C   0  0
    1.8379    1.1552    0.0000 C   0  0
    1.1000    1.6724    0.0000 C   0  0
    2.2793    0.5276    0.0000 C   0  0  1  0  0  0
   -1.5414   -1.3828    0.0000 C   0  0
   -2.1897   -0.2414    0.0000 C   0  0
    3.0310    0.5207    0.0000 O   0  0
   -2.1897   -1.0000    0.0000 C   0  0
   -2.8414   -1.3724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 16 19  1  1
 17 20  1  0
 20 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C03050

> <Synonyms>
16beta-Hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Hydroxysteroid

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1C[C@H](O)C2

> <MMDid>
2291

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.4828   -0.3000    0.0000 C   0  0
   -0.1793    0.0793    0.0000 C   0  0
    1.1483    0.0862    0.0000 C   0  0
    0.4966   -1.0828    0.0000 C   0  0
   -0.8379   -0.3034    0.0000 C   0  0
   -0.1690    0.8897    0.0000 C   0  0
    1.1517    0.8552    0.0000 C   0  0
    1.8759   -0.1483    0.0000 C   0  0
   -0.1759   -1.4448    0.0000 C   0  0
   -0.8379   -1.0621    0.0000 C   0  0
   -1.4966    0.0690    0.0000 C   0  0
   -0.8310    0.4069    0.0000 C   0  0
    0.4793    1.2379    0.0000 C   0  0
    1.8828    1.0897    0.0000 C   0  0  2  0  0  0
    1.1483    1.6069    0.0000 C   0  0
    2.3276    0.4655    0.0000 C   0  0
   -1.4966   -1.4448    0.0000 C   0  0
   -2.1448   -0.3034    0.0000 C   0  0
    2.1207    1.8000    0.0000 O   0  0
   -2.1448   -1.0621    0.0000 C   0  0
   -2.7966   -1.4345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C03051

> <Synonyms>
17beta-Hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxysteroid

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1CC[C@@H]2O

> <MMDid>
2292

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   15.2094  -15.9347    0.0000 C   0  0
   15.2094  -15.1390    0.0000 C   0  0
   15.9462  -16.3307    0.0000 C   0  0
   14.4637  -16.3307    0.0000 C   0  0
   15.9462  -14.7389    0.0000 O   0  0
   14.4637  -14.7389    0.0000 C   0  0
   16.6871  -15.9347    0.0000 C   0  0
   15.9462  -17.1263    0.0000 O   0  0
   13.7281  -15.9347    0.0000 C   0  0
   14.4637  -17.1263    0.0000 O   0  0
   16.6871  -15.1390    0.0000 C   0  0  1  0  0  0
   13.7281  -15.1390    0.0000 C   0  0
   17.4329  -16.3307    0.0000 O   0  0
   17.4329  -14.7389    0.0000 C   0  0
   12.9825  -14.7389    0.0000 O   0  0
   17.4281  -13.9433    0.0000 C   0  0
   18.1643  -15.1390    0.0000 C   0  0
   18.1643  -13.5568    0.0000 C   0  0
   18.9058  -14.7443    0.0000 C   0  0
   18.9058  -13.9433    0.0000 C   0  0
   18.1643  -12.7555    0.0000 O   0  0
   19.6425  -13.5568    0.0000 O   0  0
   14.4583  -13.8917    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  6
 12 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
  7 11  1  0
  9 12  1  0
 19 20  2  0
  6 23  1  0
M  END
> <Source_Id>
C03052

> <Synonyms>
2,3-Dihydrogossypetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydrogossypetin

> <Canonical_Smiles>
OC1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
2293

> <Molecular_Formula>
C15H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.05322

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.4037  -16.1815    0.0000 N   0  0
   17.2015  -15.4718    0.0000 C   0  0
   19.6250  -15.4718    0.0000 C   0  0
   17.2015  -14.0648    0.0000 C   0  0
   15.9928  -16.1624    0.0000 O   0  0
   19.6250  -14.0648    0.0000 C   0  0
   20.8272  -16.1687    0.0000 O   0  0
   18.4037  -13.3679    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C03056
CPD-123

> <Synonyms>
2,6-Dihydroxypyridine
2,6-dihydroxypyridine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxypyridine

> <Canonical_Smiles>
Oc1cccc(O)n1

> <MMDid>
2294

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.0513  -15.1235    0.0000 C   0  0
   17.8282  -14.4255    0.0000 C   0  0
   19.0513  -16.5326    0.0000 C   0  0
   20.1854  -14.4255    0.0000 C   0  0
   16.6241  -15.1235    0.0000 C   0  0
   17.8217  -12.9658    0.0000 C   0  0
   17.8282  -17.2433    0.0000 C   0  0
   20.1789  -13.1694    0.0000 O   0  0
   16.6241  -16.5326    0.0000 C   0  0
   19.0320  -12.2676    0.0000 O   0  0
   16.6113  -12.2741    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7  9  2  0
M  END
> <Source_Id>
C03057

> <Synonyms>
2-Carboxybenzaldehyde
 Phthalaldehydic acid
 o-Formylbenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Carboxybenzaldehyde

> <Canonical_Smiles>
OC(=O)c1ccccc1C=O

> <MMDid>
2295

> <Molecular_Formula>
C8H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.031695

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
    0.0000    2.0552    0.0000 N   0  0
   -0.6310    1.8862    0.0000 C   0  0  2  0  0  0
    0.5103    1.6483    0.0000 C   0  0
    0.2345    2.6655    0.0000 C   0  0
   -1.1586    2.2724    0.0000 O   0  0
   -0.8276    1.2793    0.0000 C   0  0  1  0  0  0
    1.0621    2.0035    0.0000 C   0  0
    0.5483    0.9966    0.0000 N   0  0
    0.8897    2.6345    0.0000 N   0  0
   -1.6897    1.8966    0.0000 C   0  0  1  0  0  0
   -1.4862    1.2793    0.0000 C   0  0  1  0  0  0
   -0.4379    0.7552    0.0000 O   0  0
    1.6448    1.7138    0.0000 C   0  0
    1.1345    0.7000    0.0000 C   0  0
   -2.2966    2.0862    0.0000 C   0  0
   -1.8103    0.8138    0.0000 O   0  0
    1.6828    1.0621    0.0000 N   0  0
    2.2103    2.0414    0.0000 N   0  0
   -3.1759    1.6690    0.0000 O   0  0
   -2.5000    0.8207    0.0000 P   0  0
   -4.2621    1.2034    0.0000 P   0  0
   -3.1345    0.8034    0.0000 O   0  0
   -2.5035    0.1690    0.0000 O   0  0
   -2.5552    1.5241    0.0000 O   0  0
   -4.2621   -0.1069    0.0000 O   0  0
   -4.2724    1.8414    0.0000 O   0  0
   -4.9138    1.2103    0.0000 O   0  0
   -4.2621   -1.4448    0.0000 P   0  0
   -3.5586   -1.4448    0.0000 O   0  0
   -4.2690   -2.1517    0.0000 O   0  0
   -4.9069   -1.4448    0.0000 O   0  0
   -2.9517   -1.0897    0.0000 C   0  0
   -2.3448   -1.4414    0.0000 C   0  0
   -1.7345   -1.0862    0.0000 C   0  0
   -2.3414   -2.1483    0.0000 C   0  0
   -2.3483   -0.7379    0.0000 C   0  0
   -1.1655   -1.4138    0.0000 C   0  0
   -1.7379   -0.3828    0.0000 O   0  0
   -0.5586   -1.0586    0.0000 N   0  0
   -1.1690   -2.1172    0.0000 O   0  0
    0.0483   -1.4103    0.0000 C   0  0
    0.6552   -1.0552    0.0000 C   0  0
    1.2655   -1.4069    0.0000 C   0  0
    1.8759   -1.0517    0.0000 N   0  0
    1.2621   -2.1103    0.0000 O   0  0
    2.4862   -1.4034    0.0000 C   0  0
    3.0931   -1.0483    0.0000 C   0  0
    3.7000   -1.4000    0.0000 S   0  0
    4.3069   -1.0448    0.0000 C   0  0
    4.9172   -1.3966    0.0000 C   0  0
    4.3035   -0.3379    0.0000 O   0  0
    5.5241   -1.0414    0.0000 C   0  0
    4.9172   -2.1069    0.0000 O   0  0
    6.1310   -1.3931    0.0000 C   0  0
    6.7483   -1.0379    0.0000 C   0  0
    7.3621   -1.3931    0.0000 O   0  0
    6.7483   -0.3276    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03058

> <Synonyms>
2-Hydroxyglutaryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyglutaryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(=O)O

> <MMDid>
2296

> <Molecular_Formula>
C26H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.141825

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   18.4036  -15.1087    0.0000 C   0  0
   19.6282  -14.4126    0.0000 C   0  0
   17.1918  -14.4126    0.0000 C   0  0
   18.4036  -13.7036    0.0000 C   0  0
   18.4036  -16.5204    0.0000 N   0  0
   20.8401  -15.1153    0.0000 O   0  0
   19.6282  -13.0204    0.0000 O   0  0
   15.9928  -15.1087    0.0000 O   0  0
   17.1918  -13.0075    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C03059

> <Synonyms>
2-Hydroxymethylserine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxymethylserine

> <Canonical_Smiles>
NC(CO)(CO)C(=O)O

> <MMDid>
2297

> <Molecular_Formula>
C4H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.053159

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    2.4025   -6.8772    0.0000 O   0  0
    3.1169   -7.2909    0.0000 C   0  0
    3.8349   -6.8772    0.0000 C   0  0
    3.1169   -8.1193    0.0000 O   0  0
    4.5529   -7.2909    0.0000 C   0  0
    5.2674   -6.8772    0.0000 C   0  0
    5.2674   -6.0488    0.0000 C   0  0
    5.9888   -7.2909    0.0000 C   0  0
    5.9888   -5.6309    0.0000 C   0  0
    6.7026   -6.8772    0.0000 C   0  0
    6.7026   -6.0488    0.0000 C   0  0
    5.9888   -4.8026    0.0000 O   0  0
    7.4206   -5.6309    0.0000 O   0  0
    1.5723   -7.7116    0.0000 C   0  0
    1.5723   -8.5384    0.0000 C   0  0
    1.5689   -6.8801    0.0000 C   0  0
    0.7456   -7.7151    0.0000 O   0  0
    1.5758   -9.3699    0.0000 C   0  0
    2.4031   -8.5349    0.0000 O   0  0
    1.5689   -6.0533    0.0000 C   0  0
    1.5758  -10.1967    0.0000 C   0  0
    2.4073   -9.3699    0.0000 O   0  0
    0.8462   -5.6392    0.0000 O   0  0
    2.2837   -5.6358    0.0000 O   0  0
    2.2983  -10.6066    0.0000 O   0  0
    0.8608  -10.6100    0.0000 O   0  0
 10 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 16  1  1  0
 18 21  1  0
 18 22  1  0
 20 23  2  0
 20 24  1  0
 21 25  2  0
 21 26  1  0
M  END
> <Source_Id>
C03062

> <Synonyms>
2-O-Caffeoylglucarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-Caffeoylglucarate

> <Canonical_Smiles>
OC(C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(=O)O)C(O)C(=O)O

> <MMDid>
2298

> <Molecular_Formula>
C15H16O11

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.069265

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.9517    0.4828    0.0000 C   0  0
    0.2345    0.8966    0.0000 C   0  0
    0.9552   -0.3414    0.0000 C   0  0
   -0.4793    0.4793    0.0000 C   0  0
    1.6724   -0.7517    0.0000 C   0  0
    0.2414   -0.7552    0.0000 O   0  0
   -1.1966    0.8897    0.0000 C   0  0
    1.6759   -1.5759    0.0000 O   0  0
    2.3862   -0.3379    0.0000 O   0  0
   -1.9103    0.4759    0.0000 C   0  0
   -2.6241    0.8862    0.0000 O   0  0
   -1.9069   -0.3483    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C03063

> <Synonyms>
2-Oxohept-3-enedioate
 2-Oxohept-3-ene-1,7-dioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxohept-3-enedioate

> <Canonical_Smiles>
OC(=O)CC\C=C/C(=O)C(=O)O

> <MMDid>
2299

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   -0.2379   -0.3207    0.0000 C   0  0  2  0  0  0
    0.4759    0.0931    0.0000 C   0  0
   -0.9517    0.0931    0.0000 C   0  0
   -0.2379   -1.1448    0.0000 O   0  0
    1.1897   -0.3207    0.0000 C   0  0
    0.4759    0.9172    0.0000 O   0  0
   -1.6655   -0.3207    0.0000 O   0  0
   -0.9517    0.9172    0.0000 O   0  0
    1.9069    0.0931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C03064

> <Synonyms>
3-Dehydro-L-threonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydro-L-threonate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)C(=O)O

> <MMDid>
2300

> <Molecular_Formula>
C4H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.021525

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   20.8344  -14.4200    0.0000 C   0  0
   19.6190  -13.7190    0.0000 C   0  0
   20.8344  -15.8918    0.0000 O   0  0
   22.0434  -13.7190    0.0000 O   0  0
   18.4100  -14.4200    0.0000 C   0  0
   17.2010  -13.7190    0.0000 N   0  0
   15.9856  -14.4200    0.0000 C   0  0
   14.7766  -13.7190    0.0000 N   0  0
   15.9920  -15.8918    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C03065

> <Synonyms>
3-Guanidinopropanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Guanidinopropanoate

> <Canonical_Smiles>
NC(=N)NCCC(=O)O

> <MMDid>
2301

> <Molecular_Formula>
C4H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.069477

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   18.4284  -14.6874    0.0000 C   0  0
   19.5718  -15.4605    0.0000 C   0  0  1  0  0  0
   17.1252  -15.1539    0.0000 C   0  0
   18.3838  -13.1607    0.0000 O   0  0
   20.8621  -15.0005    0.0000 C   0  0
   19.6165  -16.8849    0.0000 N   0  0
   16.2563  -14.0742    0.0000 C   0  0
   21.9992  -15.7990    0.0000 O   0  0
   20.8621  -13.7035    0.0000 O   0  0
   14.9021  -14.3106    0.0000 O   0  0
   16.7419  -12.7647    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C03066

> <Synonyms>
3-Hydroxy-L-glutamate
 3-Hydroxy-L-glutamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-L-glutamate

> <Canonical_Smiles>
N[C@@H](C(O)CC(=O)O)C(=O)O

> <MMDid>
2302

> <Molecular_Formula>
C5H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.048074

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.7907  -14.4030    0.0000 C   0  0
   19.0121  -15.0937    0.0000 C   0  0
   16.5885  -15.0937    0.0000 C   0  0
   17.7907  -13.0090    0.0000 C   0  0
   19.0121  -16.5006    0.0000 C   0  0
   16.5885  -16.5006    0.0000 C   0  0
   18.9930  -12.3119    0.0000 O   0  0
   17.7907  -17.2104    0.0000 C   0  0
   20.2271  -17.2041    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C03067

> <Synonyms>
3-Hydroxybenzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxybenzaldehyde

> <Canonical_Smiles>
Oc1cccc(C=O)c1

> <MMDid>
2303

> <Molecular_Formula>
C7H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.03678

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.4163  -14.4194    0.0000 C   0  0
   19.6247  -13.7124    0.0000 C   0  0
   18.4163  -15.8333    0.0000 C   0  0
   17.1888  -13.7188    0.0000 C   0  0
   19.6761  -14.9271    0.0000 C   0  0
   20.8395  -14.4128    0.0000 C   0  0
   19.6247  -12.3241    0.0000 C   0  0
   17.1888  -16.5467    0.0000 N   0  0
   19.6247  -16.5273    0.0000 O   0  0
   15.9805  -14.4194    0.0000 N   0  0
   17.2525  -12.4577    0.0000 O   0  0
   22.0541  -13.7188    0.0000 C   0  0
   20.8266  -11.6171    0.0000 C   0  0
   15.9805  -15.8333    0.0000 C   0  0
   17.2525  -17.9412    0.0000 C   0  0
   14.6959  -13.6488    0.0000 O   0  0
   22.0413  -12.3112    0.0000 C   0  0
   14.7659  -16.5273    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 10 14  1  0
 13 17  1  0
M  END
> <Source_Id>
C03068

> <Synonyms>
3-Hydroxyhexobarbital

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyhexobarbital

> <Canonical_Smiles>
CN1C(=O)N(O)C(=O)C(C)(C1=O)C2=CCCCC2

> <MMDid>
2304

> <Molecular_Formula>
C12H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.111008

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.4138    2.1897    0.0000 N   0  0
   -0.2828    2.0035    0.0000 C   0  0  2  0  0  0
    0.9828    1.7379    0.0000 C   0  0
    0.6793    2.8655    0.0000 C   0  0
   -0.8690    2.4310    0.0000 O   0  0
   -0.5000    1.3276    0.0000 C   0  0  1  0  0  0
    1.5966    2.1310    0.0000 C   0  0
    1.0241    1.0138    0.0000 N   0  0
    1.4034    2.8310    0.0000 N   0  0
   -1.4586    2.0138    0.0000 C   0  0  1  0  0  0
   -1.2345    1.3276    0.0000 C   0  0  1  0  0  0
   -0.0690    0.7448    0.0000 O   0  0
    2.2448    1.8103    0.0000 C   0  0
    1.6759    0.6828    0.0000 C   0  0
   -2.1345    2.2241    0.0000 C   0  0
   -1.5966    0.8103    0.0000 O   0  0
    2.2828    1.0862    0.0000 N   0  0
    2.8690    2.1724    0.0000 N   0  0
   -3.1103    1.7586    0.0000 O   0  0
   -2.3586    0.8172    0.0000 P   0  0
   -4.3172    1.2448    0.0000 P   0  0
   -3.0655    0.8000    0.0000 O   0  0
   -2.3655    0.0931    0.0000 O   0  0
   -2.4207    1.6000    0.0000 O   0  0
   -4.3172   -0.2138    0.0000 O   0  0
   -4.3276    1.9483    0.0000 O   0  0
   -5.0379    1.2517    0.0000 O   0  0
   -4.3172   -1.7000    0.0000 P   0  0
   -3.5345   -1.7000    0.0000 O   0  0
   -4.3207   -2.4828    0.0000 O   0  0
   -5.0345   -1.7000    0.0000 O   0  0
   -2.8621   -1.3035    0.0000 C   0  0
   -2.1862   -1.6965    0.0000 C   0  0
   -1.5069   -1.3000    0.0000 C   0  0
   -2.1862   -2.4759    0.0000 C   0  0
   -2.1897   -0.9138    0.0000 C   0  0
   -0.8793   -1.6621    0.0000 C   0  0
   -1.5138   -0.5172    0.0000 O   0  0
   -0.2034   -1.2690    0.0000 N   0  0
   -0.8828   -2.4448    0.0000 O   0  0
    0.4724   -1.6586    0.0000 C   0  0
    1.1448   -1.2655    0.0000 C   0  0
    1.8207   -1.6552    0.0000 C   0  0
    2.5000   -1.2586    0.0000 N   0  0
    1.8172   -2.4379    0.0000 O   0  0
    3.1759   -1.6517    0.0000 C   0  0
    3.8517   -1.2552    0.0000 C   0  0
    4.5276   -1.6483    0.0000 S   0  0
    5.2000   -1.2517    0.0000 C   0  0
    5.8759   -1.6448    0.0000 C   0  0
    5.1966   -0.4690    0.0000 O   0  0
    6.5517   -1.2483    0.0000 C   0  0
    7.2379   -1.6379    0.0000 C   0  0
    6.5448   -0.4586    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03069
HMDB01493

> <Synonyms>
3-Methylcrotonyl-CoA
 3-Methylbut-2-enoyl-CoA
 3-Methylcrotonoyl-CoA
 Dimethylacryloyl-CoA
3-Methylcrotonyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylcrotonyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
2305

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    0.4414   -0.4724    0.0000 C   0  0  1  0  0  0
   -0.2241   -0.8621    0.0000 C   0  0  1  0  0  0
    0.4448    0.2966    0.0000 C   0  0  1  0  0  0
    1.7724   -0.4759    0.0000 C   0  0
   -0.8862   -0.4793    0.0000 C   0  0  1  0  0  0
   -0.2172   -1.6276    0.0000 C   0  0
    1.1103    0.6793    0.0000 C   0  0  2  0  0  0
   -0.2276    0.6759    0.0000 C   0  0
    0.4414    1.0483    0.0000 C   0  0
    1.7759    0.2897    0.0000 C   0  0
   -1.5448   -0.8655    0.0000 C   0  0  2  0  0  0
   -0.8931    0.2897    0.0000 C   0  0
   -0.8793   -2.0035    0.0000 C   0  0
    1.1138    1.4310    0.0000 C   0  0  2  0  0  0
   -1.5448   -1.6241    0.0000 C   0  0  2  0  0  0
   -2.2000   -0.4897    0.0000 C   0  0
   -1.5517   -0.1138    0.0000 C   0  0
    1.7655    1.8035    0.0000 C   0  0
    0.4655    1.8069    0.0000 C   0  0
   -2.2000   -2.0069    0.0000 C   0  0
   -2.8517   -0.8655    0.0000 C   0  0
    2.4138    1.4241    0.0000 C   0  0
   -2.8517   -1.6241    0.0000 C   0  0
    3.0621    1.7966    0.0000 C   0  0
   -3.5034   -1.9966    0.0000 O   0  0
    3.7103    1.4172    0.0000 O   0  0
    3.0621    2.5483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  1
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C03070

> <Synonyms>
3-Oxo-5beta-cholanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-5beta-cholanate

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2306

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   23.9394  -16.5210    0.0000 C   0  0
   22.7284  -15.8190    0.0000 C   0  0
   25.1503  -15.8190    0.0000 O   0  0
   23.9394  -17.9191    0.0000 O   0  0
   21.5116  -16.5210    0.0000 C   0  0
   20.3006  -15.8190    0.0000 N   0  3
   20.3006  -14.4209    0.0000 O   0  5
   19.0897  -16.5210    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
M  CHG  2   6   1   7  -1
M  END
> <Source_Id>
C03071

> <Synonyms>
3-aci-Nitropropanoate
 3-aci-Nitropropionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-aci-Nitropropanoate

> <Canonical_Smiles>
OC(=O)C\C=[N+](\O)/[O-]

> <MMDid>
2307

> <Molecular_Formula>
C3H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.021859

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.0724    0.1655    0.0000 C   0  0
    0.5897   -0.2172    0.0000 C   0  0
   -0.7310   -0.2207    0.0000 C   0  0
   -0.0793    0.9483    0.0000 C   0  0
    1.2552    0.1724    0.0000 C   0  0
    0.5793   -1.0310    0.0000 C   0  0
   -0.7310   -0.9793    0.0000 C   0  0
   -1.3862    0.1552    0.0000 C   0  0
   -0.7276    0.6552    0.0000 C   0  0
    0.5862    1.3207    0.0000 C   0  0
    1.2586    0.9414    0.0000 C   0  0
    1.9828   -0.0621    0.0000 C   0  0
   -0.0690   -1.3586    0.0000 C   0  0
   -1.3862   -1.3621    0.0000 C   0  0
   -2.0379   -0.2207    0.0000 C   0  0
    1.9897    1.1759    0.0000 C   0  0
    1.2724    1.7000    0.0000 C   0  0
    2.4345    0.5483    0.0000 C   0  0
   -2.0379   -0.9793    0.0000 C   0  0  1  0  0  0
   -2.6897   -1.3517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  1  6
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C03072

> <Synonyms>
3alpha-Hydroxysteroid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha-Hydroxysteroid

> <Canonical_Smiles>
CC12CCCC1C3CCC4C[C@H](O)CCC4(C)C3CC2

> <MMDid>
2308

> <Molecular_Formula>
C19H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.245315

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   25.4100  -19.6700    0.0000 C   0  0
   26.5300  -20.3700    0.0000 C   0  0
   24.1500  -20.3700    0.0000 C   0  0
   25.4100  -18.2700    0.0000 C   0  0
   27.7200  -19.7400    0.0000 C   0  0
   26.5300  -21.7700    0.0000 C   0  0
   22.9600  -19.6700    0.0000 C   0  0
   24.1500  -21.7700    0.0000 O   0  0
   24.1500  -17.5700    0.0000 O   0  0
   28.9100  -20.3700    0.0000 C   0  0
   27.6500  -22.4700    0.0000 C   0  0
   22.9600  -18.2700    0.0000 C   0  0
   21.7000  -20.3700    0.0000 C   0  0
   28.9100  -21.8400    0.0000 C   0  0
   21.7000  -17.5700    0.0000 C   0  0
   20.5100  -19.6700    0.0000 C   0  0
   30.1000  -22.5400    0.0000 O   0  0
   20.5100  -18.2700    0.0000 C   0  0
   31.2900  -21.8400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  1  0
  9 12  1  0
 11 14  1  0
 16 18  1  0
M  END
> <Source_Id>
C03074
CPD-8196

> <Synonyms>
4'-O-Methylisoflavone
a 4'-O-methylisoflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4'-O-Methylisoflavone

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3ccccc3C2=O

> <MMDid>
2309

> <Molecular_Formula>
C16H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.078645

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.0641  -15.1562    0.0000 C   0  0
   17.8541  -14.4482    0.0000 C   0  0
   20.2808  -14.4611    0.0000 C   0  0
   19.0512  -16.5530    0.0000 C   0  0
   17.8605  -13.0514    0.0000 C   0  0
   20.2871  -13.0643    0.0000 C   0  0
   17.8347  -17.2416    0.0000 C   0  0
   19.0770  -12.3562    0.0000 C   0  0
   16.6246  -16.5401    0.0000 O   0  0
   17.8284  -18.7150    0.0000 O   0  0
   19.1341  -11.0231    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C03076

> <Synonyms>
4-Bromophenyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Bromophenyl acetate

> <Canonical_Smiles>
OC(=O)Cc1ccc(Br)cc1

> <MMDid>
2310

> <Molecular_Formula>
C8H7BrO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.9629426

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0655    0.3379    0.0000 C   0  0
    0.0655   -0.4862    0.0000 C   0  0
   -0.6483    0.7517    0.0000 C   0  0
    0.7793    0.7483    0.0000 C   0  0
   -0.6483   -0.9000    0.0000 C   0  0
   -1.3655    0.3379    0.0000 C   0  0
    1.4931    0.3379    0.0000 C   0  0
   -1.3655   -0.4862    0.0000 C   0  0
    2.2103    0.7483    0.0000 O   0  0
    1.4931   -0.4897    0.0000 O   0  0
   -2.0793   -0.9000    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C03077
CPD-1786

> <Synonyms>
4-Chlorophenylacetate
 4-Chlorophenylacetic acid
 4-Chlorophenyl acetate
 4-Chlorophenyl acetic acid
4-chlorophenylacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Chlorophenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccc(Cl)cc1

> <MMDid>
2311

> <Molecular_Formula>
C8H7ClO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.01345771

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.7053  -15.2048    0.0000 C   0  0
   20.5623  -14.5482    0.0000 C   0  0
   22.8542  -14.5482    0.0000 N   0  0
   21.7053  -16.5300    0.0000 O   0  0
   19.4193  -15.2048    0.0000 C   0  0
   18.2704  -14.5482    0.0000 C   0  0
   16.4952  -15.1561    0.0000 N   0  0
   15.2124  -14.4449    0.0000 C   0  0
   14.0635  -15.1015    0.0000 N   0  0
   15.2124  -13.1195    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C03078

> <Synonyms>
4-Guanidinobutanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Guanidinobutanamide

> <Canonical_Smiles>
NC(=O)CCCNC(=N)N

> <MMDid>
2312

> <Molecular_Formula>
C5H12N4O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.101111

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.5289  -15.3674    0.0000 C   0  0  2  0  0  0
   20.8279  -14.9043    0.0000 C   0  0
   18.3779  -14.5892    0.0000 C   0  0
   19.5226  -16.8527    0.0000 N   0  0
   21.9724  -15.7081    0.0000 O   0  0
   20.8279  -13.5283    0.0000 O   0  0
   17.0660  -15.0586    0.0000 C   0  0
   16.1914  -13.9719    0.0000 C   0  0
   16.6931  -16.4025    0.0000 O   0  0
   14.8282  -14.2033    0.0000 O   0  0
   16.6802  -12.6537    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C03079

> <Synonyms>
4-Hydroxy-L-glutamate
 4-Hydroxy-L-glutamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-L-glutamate

> <Canonical_Smiles>
N[C@@H](CC(O)C(=O)O)C(=O)O

> <MMDid>
2313

> <Molecular_Formula>
C5H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.048074

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.8224  -12.9833    0.0000 C   0  0
   17.8287  -14.3805    0.0000 C   0  0
   19.0273  -12.2849    0.0000 C   0  0
   16.6175  -12.2912    0.0000 C   0  0
   16.6240  -15.0728    0.0000 C   0  0
   19.0530  -15.0728    0.0000 C   0  0
   20.2386  -12.9770    0.0000 O   0  0
   19.0273  -10.8876    0.0000 O   0  0
   16.6240  -16.4827    0.0000 C   0  0
   19.0530  -16.4827    0.0000 C   0  0
   17.8287  -17.2005    0.0000 C   0  0
   17.8224  -18.5913    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
 11 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C03080

> <Synonyms>
4-Hydroxyhydratropate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyhydratropate

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(O)cc1

> <MMDid>
2314

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   18.4511  -13.3598    0.0000 C   0  0
   18.4511  -14.7743    0.0000 C   0  0
   19.6561  -12.6612    0.0000 O   0  0
   17.2344  -12.6787    0.0000 C   0  0
   19.6735  -15.4729    0.0000 C   0  0
   17.2344  -15.4788    0.0000 C   0  0
   20.8845  -13.3540    0.0000 C   0  0
   16.0350  -13.3598    0.0000 C   0  0
   20.8378  -14.7802    0.0000 C   0  0
   19.6735  -16.8644    0.0000 C   0  0
   16.0350  -14.7743    0.0000 C   0  0
   22.0779  -12.6671    0.0000 O   0  0
   14.8359  -12.6787    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C03081
CPD-182
D00170

> <Synonyms>
4-Methylumbelliferone
 Hymecromone
4-methylumbelliferone
Hymecromone (JP15/USAN/INN)
 Cantabiline (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Methylumbelliferone

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(O)ccc12

> <MMDid>
2315

> <Molecular_Formula>
C10H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.047345

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   16.6953  -16.5937    0.0000 P   0  0
   16.6953  -15.1959    0.0000 O   0  0
   15.3612  -16.5937    0.0000 O   0  0
   18.0931  -16.5937    0.0000 O   0  0
   16.6953  -17.9979    0.0000 O   0  0
   16.6953  -13.8184    0.0000 C   0  0
   17.8548  -13.0648    0.0000 C   0  0
   15.4135  -13.1935    0.0000 O   0  0
   19.0915  -13.6960    0.0000 C   0  0  1  0  0  0
   20.3476  -13.0648    0.0000 C   0  0
   19.0979  -15.2862    0.0000 N   0  0
   21.5391  -13.7991    0.0000 O   0  0
   20.3476  -11.6992    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C03082

> <Synonyms>
4-Phospho-L-aspartate
 L-4-Aspartyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Phospho-L-aspartate

> <Canonical_Smiles>
N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
2316

> <Molecular_Formula>
C4H8NO7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.003841

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   22.1770  -15.0968    0.0000 C   0  0
   21.0027  -15.7740    0.0000 C   0  0
   23.3452  -15.7740    0.0000 O   0  0
   22.1770  -13.7485    0.0000 O   0  0
   19.8345  -15.0968    0.0000 C   0  0
   18.6602  -15.7740    0.0000 C   0  0
   17.4920  -15.0968    0.0000 C   0  0
   15.8205  -15.8549    0.0000 N   0  0
   14.6462  -15.1839    0.0000 C   0  0
   13.4781  -15.8549    0.0000 C   0  0
   14.6462  -13.8292    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C03087

> <Synonyms>
5-Acetamidopentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Acetamidopentanoate

> <Canonical_Smiles>
CC(=O)NCCCCC(=O)O

> <MMDid>
2317

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   19.0511  -14.7679    0.0000 C   0  0
   17.8351  -14.0705    0.0000 C   0  0
   19.0511  -16.1760    0.0000 C   0  0
   20.2606  -14.0640    0.0000 C   0  0
   16.6257  -14.7679    0.0000 N   0  0
   17.8288  -12.7454    0.0000 O   0  0
   17.8351  -16.8862    0.0000 N   0  0
   21.4638  -14.7616    0.0000 O   0  0
   16.6257  -16.1760    0.0000 C   0  0
   15.4162  -16.8606    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  2  0
  7  9  1  0
M  END
> <Source_Id>
C03088
HMDB00469

> <Synonyms>
5-Hydroxymethyluracil
5-Hydroxymethyluracil

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxymethyluracil

> <Canonical_Smiles>
OCC1=CNC(=O)NC1=O

> <MMDid>
2318

> <Molecular_Formula>
C5H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.037843

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.2069    0.2966    0.0000 C   0  0  2  0  0  0
    0.0207   -0.4207    0.0000 C   0  0  2  0  0  0
    0.3966    0.7310    0.0000 O   0  0
   -0.9172    0.5310    0.0000 C   0  0
    0.7759   -0.4207    0.0000 C   0  0  2  0  0  0
   -0.4207   -1.0276    0.0000 O   0  0
    1.0069    0.2966    0.0000 C   0  0  2  0  0  0
   -1.4793    0.0310    0.0000 S   0  0
    1.2172   -1.0276    0.0000 O   0  0
    1.7931    0.7483    0.0000 O   0  0
   -2.1897    0.2655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  1
  8 11  1  0
  5  7  1  0
M  END
> <Source_Id>
C03089
HMDB01087

> <Synonyms>
5-Methylthio-D-ribose
 S-Methyl-5-thio-D-ribose
5-Methylthioribose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Methylthio-D-ribose

> <Canonical_Smiles>
CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
2319

> <Molecular_Formula>
C6H12O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.045631

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   15.7700  -13.3716    0.0000 P   0  0
   17.1564  -13.3779    0.0000 O   0  0
   14.3961  -13.3716    0.0000 O   0  0
   15.7763  -11.9977    0.0000 O   0  0
   15.7636  -14.7517    0.0000 O   0  0
   17.4351  -14.7264    0.0000 C   0  0
   18.7456  -15.1569    0.0000 C   0  0  2  0  0  0
   19.1633  -16.4737    0.0000 C   0  0  2  0  0  0
   19.8472  -14.3530    0.0000 O   0  0
   20.5436  -16.4737    0.0000 C   0  0  2  0  0  0
   18.3467  -17.4417    0.0000 O   0  0
   20.9742  -15.1569    0.0000 C   0  0  2  0  0  0
   21.3540  -17.4417    0.0000 O   0  0
   22.4681  -14.3781    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  6
 12 14  1  1
 10 12  1  0
M  END
> <Source_Id>
C03090
HMDB01128
M_pram_c

> <Synonyms>
5-Phosphoribosylamine
 5-Phospho-beta-D-ribosylamine
 5-Phospho-D-ribosylamine
 5-Phosphoribosyl-1-amine
5-Phosphoribosylamine
5-Phospho-beta-D-ribosylamine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Phosphoribosylamine

> <Canonical_Smiles>
N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
2320

> <Molecular_Formula>
C5H12NO7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.035141

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   18.4039  -15.4737    0.0000 C   0  0  1  0  0  0
   17.2065  -16.1746    0.0000 C   0  0  1  0  0  0
   18.4100  -14.0903    0.0000 C   0  0  1  0  0  0
   20.7984  -15.4798    0.0000 C   0  0
   16.0156  -15.4861    0.0000 C   0  0  1  0  0  0
   17.2313  -17.5890    0.0000 C   0  0
   19.6073  -13.4016    0.0000 C   0  0  2  0  0  0
   17.2004  -13.4079    0.0000 C   0  0
   18.4367  -12.6202    0.0000 C   0  0
   20.8047  -14.1027    0.0000 C   0  0
   14.8369  -16.1809    0.0000 C   0  0  2  0  0  0
   16.0032  -14.1027    0.0000 C   0  0
   16.0280  -18.2280    0.0000 C   0  0
   19.6136  -12.0493    0.0000 C   0  0  1  0  0  0
   14.8369  -17.5456    0.0000 C   0  0  2  0  0  0
   13.6521  -15.5047    0.0000 C   0  0
   14.8263  -14.8284    0.0000 C   0  0
   20.7860  -11.3794    0.0000 C   0  0
   18.0157  -11.2748    0.0000 C   0  0
   13.6521  -18.2343    0.0000 C   0  0
   12.4858  -16.1809    0.0000 C   0  0
   21.9523  -12.0618    0.0000 C   0  0
   12.4858  -17.5456    0.0000 C   0  0
   23.1247  -11.3918    0.0000 C   0  0
   11.3134  -18.2156    0.0000 O   0  0
   24.2909  -12.0681    0.0000 C   0  0
   25.4572  -11.3979    0.0000 C   0  0
   24.2846  -13.4141    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C03091
HMDB11182

> <Synonyms>
5beta-Cholestan-3-one
 Coprostan-3-one
5beta-Cholestanone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5beta-Cholestan-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2321

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   36.8509  -23.3880    0.0000 C   0  0
   38.1808  -23.6726    0.0000 O   0  0
   35.0939  -23.7986    0.0000 C   0  0  2  0  0  0
   36.5115  -22.0964    0.0000 C   0  0
   37.8929  -22.4032    0.0000 C   0  0
   38.1808  -24.8165    0.0000 C   0  0
   34.8038  -24.9588    0.0000 C   0  0
   35.9423  -22.5287    0.0000 C   0  0
   36.6593  -24.4335    0.0000 C   0  0
   39.2258  -25.3230    0.0000 C   0  0
   38.1808  -26.1462    0.0000 C   0  0
   34.1008  -22.7897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  8  9  1  0
  3 12  1  6
M  END
> <Source_Id>
C03092
LMPR0102090012

> <Synonyms>
6-endo-Hydroxycineole
LMPR0102090012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-endo-Hydroxycineole

> <Canonical_Smiles>
CC1(C)OC2(C)CCC1C[C@@H]2O

> <MMDid>
2322

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.0655    0.1621    0.0000 C   0  0
    0.0655   -0.6690    0.0000 C   0  0
   -0.6552    0.5828    0.0000 C   0  0
    0.7897    0.5828    0.0000 O   0  0
   -0.6552   -1.0759    0.0000 C   0  0
    0.7862   -1.0931    0.0000 C   0  0
   -1.3655    0.1621    0.0000 C   0  0
   -0.6586    1.4069    0.0000 O   0  0
    1.4310    0.1483    0.0000 C   0  0
   -1.3655   -0.6690    0.0000 C   0  0
    1.4276   -0.6897    0.0000 C   0  0
   -2.0759    0.5759    0.0000 O   0  0
    2.2241    0.5793    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  9 13  2  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C03093
78-DIHYDROXYCOUMARIN

> <Synonyms>
7,8-Dihydroxycoumarin
 Daphnetin
7,8-dihydroxycoumarin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
7,8-Dihydroxycoumarin

> <Canonical_Smiles>
Oc1ccc2C=CC(=O)Oc2c1O

> <MMDid>
2323

> <Molecular_Formula>
C9H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.02661

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   19.5690  -15.4832    0.0000 C   0  0  1  0  0  0
   19.5690  -16.8872    0.0000 C   0  0  1  0  0  0
   18.3452  -14.7811    0.0000 O   0  0
   20.7799  -14.7811    0.0000 O   0  0
   18.3452  -17.5828    0.0000 C   0  0  2  0  0  0
   20.7799  -17.5828    0.0000 O   0  0
   17.1280  -15.4832    0.0000 C   0  0  1  0  0  0
   20.7862  -13.3837    0.0000 C   0  0
   17.1280  -16.8872    0.0000 C   0  0  1  0  0  0
   18.3452  -18.9804    0.0000 O   0  0
   15.9300  -14.7811    0.0000 C   0  0
   21.9971  -12.6816    0.0000 C   0  0
   19.5819  -12.6816    0.0000 C   0  0
   15.9300  -17.5828    0.0000 O   0  0
   14.8609  -15.6829    0.0000 O   0  0
   22.0100  -11.2776    0.0000 C   0  0
   19.5753  -11.2839    0.0000 C   0  0
   20.7928  -10.5820    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 11 15  1  0
 12 16  2  0
 13 17  1  0
 16 18  1  0
  7  9  1  0
 17 18  2  0
M  END
> <Source_Id>
C03097
C11611

> <Synonyms>
Aryl beta-D-glucoside
Phenyl beta-D-glucopyranoside
 Phenylglucoside

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Aryl beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2324

> <Molecular_Formula>
C12H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.09469

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.3172   -0.1690    0.0000 C   0  0
   -1.0138   -0.5690    0.0000 C   0  0
   -0.3172    0.6310    0.0000 C   0  0
    0.3690   -0.5586    0.0000 C   0  0
   -1.6965   -0.1690    0.0000 C   0  0
   -1.0138    1.0276    0.0000 C   0  0
    1.0483   -0.1621    0.0000 N   0  0
   -1.6965    0.6310    0.0000 C   0  0
    1.9138   -0.6000    0.0000 C   0  0
    2.7241   -0.0724    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  9 10  2  0
  6  8  2  0
M  END
> <Source_Id>
C03098
BENZYL-ISOTHIOCYANATE

> <Synonyms>
Benzyl isothiocyanate
benzylisothiocyanate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzyl isothiocyanate

> <Canonical_Smiles>
S=C=NCc1ccccc1

> <MMDid>
2325

> <Molecular_Formula>
C8H7NS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.02992

$$$$

  SciTegic01210910582D

 36 40  0  0  0  0            999 V2000
   -0.4138    1.3483    0.0000 C   0  0
    0.4172    1.3379    0.0000 C   0  0
   -0.4138    2.1586    0.0000 C   0  0
   -1.1035    0.9483    0.0000 N   0  0
    0.4207    2.1759    0.0000 C   0  0
    1.1172    0.9345    0.0000 N   0  0
   -1.1069    2.5655    0.0000 C   0  0
   -1.8241    0.1000    0.0000 C   0  0  1  0  0  0
   -1.8035    1.3483    0.0000 C   0  0
    1.1172    2.5724    0.0000 C   0  0
    1.8103   -0.0207    0.0000 C   0  0  1  0  0  0
    1.8310    1.3379    0.0000 C   0  0
   -1.8035    2.1586    0.0000 N   0  0
   -2.0724   -0.6621    0.0000 C   0  0
   -2.4759    0.5621    0.0000 O   0  0
    1.8276    2.1586    0.0000 N   0  0
    2.0586   -0.7828    0.0000 C   0  0
    2.4621    0.4448    0.0000 O   0  0
   -2.8759   -0.6621    0.0000 C   0  0  1  0  0  0
   -3.1172    0.1000    0.0000 C   0  0  1  0  0  0
    2.8621   -0.7828    0.0000 C   0  0  1  0  0  0
    3.1034   -0.0207    0.0000 C   0  0  1  0  0  0
   -3.3483   -1.3103    0.0000 O   0  0
   -3.8724    0.3483    0.0000 C   0  0
    3.3517   -1.4483    0.0000 O   0  0
    3.8586    0.2310    0.0000 C   0  0
   -3.3414   -2.1379    0.0000 P   0  0
   -4.0414    1.1345    0.0000 O   0  0
    3.3448   -2.2759    0.0000 P   0  0
    4.0241    1.0103    0.0000 O   0  0
   -2.5379   -2.1345    0.0000 O   0  0
   -3.3483   -2.9621    0.0000 O   0  0
   -4.1483   -2.1345    0.0000 O   0  0
    3.3517   -3.1000    0.0000 O   0  0
    2.5414   -2.2724    0.0000 O   0  0
    4.1517   -2.2724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  8  4  1  1
  4  9  1  0
  5 10  1  0
 11  6  1  6
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  6
 20 24  1  1
 21 25  1  1
 22 26  1  6
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 27 33  2  0
 29 34  1  0
 29 35  1  0
 29 36  2  0
  3  5  1  0
  9 13  1  0
 12 16  1  0
 19 20  1  0
 21 22  1  0
M  END
> <Source_Id>
C03103

> <Synonyms>
Cyclobutadipyrimidine
 Cyclobutadipyrimidine (in DNA)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclobutadipyrimidine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)N2CNCC3C4CNCN([C@H]5C[C@H](OP(=O)(O)O)[C@@H](CO)O5)C4C23

> <MMDid>
2326

> <Molecular_Formula>
C18H34N4O12P2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.16485

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.0552   -0.3034    0.0000 C   0  0  2  0  0  0
   -0.1655   -1.0069    0.0000 C   0  0  1  0  0  0
    0.5655    0.7379    0.0000 N   0  0
   -0.5621    0.1448    0.0000 O   0  0
   -0.9276   -1.0069    0.0000 C   0  0  1  0  0  0
    0.2724   -1.6103    0.0000 O   0  0
   -0.0828    1.1207    0.0000 C   0  0
    1.2241    1.1207    0.0000 C   0  0
   -1.1690   -0.2931    0.0000 C   0  0  1  0  0  0
   -1.3621   -1.6172    0.0000 O   0  0
    1.0207   -1.6103    0.0000 P   0  0
   -0.0828    1.8793    0.0000 N   0  0
   -0.7345    0.7483    0.0000 O   0  0
    1.2241    1.8793    0.0000 C   0  0
   -1.8724   -0.0724    0.0000 C   0  0
    1.7655   -1.6035    0.0000 O   0  0
    1.0138   -0.7345    0.0000 O   0  0
    1.0207   -2.3586    0.0000 O   0  0
    0.5655    2.2552    0.0000 C   0  0
   -2.3276   -0.6655    0.0000 O   0  0
    0.5621    3.0035    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  2  0
 15 20  1  0
 19 21  1  0
  5  9  1  0
 14 19  1  0
M  END
> <Source_Id>
C03104

> <Synonyms>
Cytidine 2'-phosphate
 2'-Cytidylic acid
 Cytidine 2'-monophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cytidine 2'-phosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O

> <MMDid>
2327

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   17.8006  -14.8956    0.0000 C   0  0  2  0  0  0
   18.2251  -16.2333    0.0000 C   0  0  1  0  0  0
   18.9259  -14.0789    0.0000 O   0  0
   16.4757  -14.4584    0.0000 C   0  0
   19.6333  -16.2333    0.0000 C   0  0  2  0  0  0
   17.4018  -17.3587    0.0000 O   0  0
   20.0643  -14.8956    0.0000 C   0  0
   16.1864  -13.0886    0.0000 C   0  0
   15.4339  -15.3909    0.0000 O   0  0
   20.4565  -17.3652    0.0000 O   0  0
   21.3955  -14.4584    0.0000 O   0  0
   17.2346  -12.1561    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  6
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C03107

> <Synonyms>
D-Glucono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucono-1,4-lactone

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=O)[C@H](O)[C@H]1O

> <MMDid>
2328

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
   -3.0345   -0.1414    0.0000 C   0  0  2  0  0  0
   -3.5759    0.1655    0.0000 O   0  0
   -3.0345   -0.7655    0.0000 C   0  0  1  0  0  0
   -2.5000    0.1655    0.0000 O   0  0
   -4.1138   -0.1414    0.0000 C   0  0  1  0  0  0
   -3.5759   -1.0724    0.0000 C   0  0  2  0  0  0
   -2.5000   -1.0724    0.0000 O   0  0
   -1.9621    0.4793    0.0000 C   0  0
   -4.1138   -0.7655    0.0000 C   0  0  2  0  0  0
   -4.6448    0.1655    0.0000 C   0  0
   -3.5759   -1.6897    0.0000 O   0  0
   -1.4276    0.1690    0.0000 C   0  0  1  0  0  0
   -4.6448   -1.0724    0.0000 O   0  0
   -5.1172   -0.2345    0.0000 O   0  0
   -0.8897    0.4793    0.0000 C   0  0  1  0  0  0
   -1.4276   -0.4517    0.0000 N   0  0
   -0.3517    0.1690    0.0000 C   0  0
   -0.8897    1.0966    0.0000 O   0  0
    0.1828    0.4793    0.0000 C   0  0
    0.7207    0.1690    0.0000 C   0  0
    1.2552    0.4793    0.0000 C   0  0
    1.7931    0.1690    0.0000 C   0  0
    2.3276    0.4793    0.0000 C   0  0
    2.8655    0.1690    0.0000 C   0  0
    3.4034    0.4793    0.0000 C   0  0
    3.9379    0.1690    0.0000 C   0  0
    4.4759    0.4793    0.0000 C   0  0
    5.0103    0.1690    0.0000 C   0  0
    5.5483    0.4793    0.0000 C   0  0
    6.0828    0.1690    0.0000 C   0  0
    6.6207    0.4793    0.0000 C   0  0
    7.1586    0.1690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  1  0
 12 16  1  1
 15 17  1  0
 15 18  1  6
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  6  9  1  0
M  END
> <Source_Id>
C03108

> <Synonyms>
D-Glucosylsphingosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucosylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
2329

> <Molecular_Formula>
C24H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.335254

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   21.4537  -15.1258    0.0000 P   0  0
   20.2351  -14.4318    0.0000 O   0  0
   22.6723  -14.4318    0.0000 O   0  0
   21.1622  -13.7031    0.0000 O   0  0
   21.4537  -16.5251    0.0000 O   0  0
   19.0224  -15.1258    0.0000 C   0  0
   17.8096  -14.4318    0.0000 C   0  0  2  0  0  0
   16.5969  -15.1258    0.0000 C   0  0  1  0  0  0
   17.8096  -13.0967    0.0000 O   0  0
   15.3840  -14.4318    0.0000 C   0  0
   16.5969  -16.5251    0.0000 O   0  0
   14.1654  -15.1258    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  8 11  1  6
 10 12  2  0
M  END
> <Source_Id>
C03109

> <Synonyms>
D-Threose 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Threose 4-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@H](O)C=O

> <MMDid>
2330

> <Molecular_Formula>
C4H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.008592

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   21.9163  -15.4068    0.0000 N   0  0
   21.9163  -14.0378    0.0000 C   0  0  1  0  0  0
   23.0970  -16.1165    0.0000 C   0  0
   20.5473  -15.4068    0.0000 C   0  0
   20.5473  -14.0378    0.0000 C   0  0  1  0  0  0
   23.0970  -13.3596    0.0000 S   0  0
   24.2965  -15.4194    0.0000 C   0  0
   23.0844  -17.2756    0.0000 C   0  0
   19.5802  -16.3741    0.0000 O   0  0
   18.8382  -13.8227    0.0000 N   0  0
   24.2965  -14.0378    0.0000 C   0  0
   25.4772  -16.1040    0.0000 C   0  0
   21.8975  -17.9476    0.0000 O   0  0
   24.2651  -17.9664    0.0000 O   0  0
   17.2375  -12.7881    0.0000 C   0  0
   26.6641  -15.4194    0.0000 O   0  0
   16.0570  -13.4727    0.0000 C   0  0
   17.2375  -11.5590    0.0000 O   0  0
   14.8699  -12.7881    0.0000 C   0  0
   13.6894  -13.4727    0.0000 C   0  0
   12.5087  -12.7881    0.0000 C   0  0  2  0  0  0
   11.3218  -13.4727    0.0000 C   0  0
   12.5087  -11.6290    0.0000 N   0  0
   10.1411  -12.7819    0.0000 O   0  0
   11.3280  -14.8355    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 22 24  1  0
 22 25  2  0
  4  5  1  0
  7 11  1  0
M  END
> <Source_Id>
C03112

> <Synonyms>
Deacetylcephalosporin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deacetylcephalosporin C

> <Canonical_Smiles>
N[C@H](CCCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CO)C(=O)O

> <MMDid>
2331

> <Molecular_Formula>
C14H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.094373

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   19.4391  -13.7409    0.0000 P   0  0
   18.0411  -13.7409    0.0000 O   0  0
   19.4391  -15.1389    0.0000 O   0  0
   20.8435  -13.7409    0.0000 O   0  0
   19.4391  -12.3365    0.0000 O   0  0
   16.6367  -13.7409    0.0000 C   0  0
   19.4391  -16.5369    0.0000 C   0  0
   15.9408  -12.5299    0.0000 C   0  0
   15.9408  -14.9521    0.0000 C   0  0
   18.2279  -17.2327    0.0000 C   0  0
   20.6567  -17.2327    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
M  END
> <Source_Id>
C03113
DIISOPROPYL-PHOSPHATE

> <Synonyms>
Diisopropyl phosphate
diisopropyl phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Diisopropyl phosphate

> <Canonical_Smiles>
CC(C)OP(=O)(O)OC(C)C

> <MMDid>
2332

> <Molecular_Formula>
C6H15O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.070797

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   23.4717  -21.5412    0.0000 C   0  0
   23.4717  -20.2181    0.0000 C   0  0
   22.3290  -22.1968    0.0000 C   0  0
   24.6204  -22.2088    0.0000 N   0  0
   22.3290  -19.5506    0.0000 C   0  0
   25.7631  -20.2181    0.0000 N   0  0
   21.1923  -21.5412    0.0000 C   0  0
   25.7631  -21.5412    0.0000 C   0  0
   21.1923  -20.2181    0.0000 C   0  0
   20.0616  -22.1968    0.0000 C   0  0
   20.0557  -19.5686    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  9 11  1  0
  6  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C03114
HMDB03701
DIMETHYLBENZIMIDAZOLE
DB02591

> <Synonyms>
Dimethylbenzimidazole
 5,6-Dimethylbenzimidazole
Dimethylbenzimidazole
dimethylbenzimidazole
5,6-Dimethylbenzimidazole

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Dimethylbenzimidazole

> <Canonical_Smiles>
Cc1cc2nc[nH]c2cc1C

> <MMDid>
2333

> <Molecular_Formula>
C9H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.084398

$$$$

  SciTegic01210910582D

 28 27  0  0  0  0            999 V2000
   22.9229  -15.3683    0.0000 P   0  0
   24.2949  -15.3683    0.0000 O   0  0
   21.5313  -15.3747    0.0000 O   0  0
   22.9229  -13.9704    0.0000 O   0  0
   22.9164  -16.7726    0.0000 O   0  0
   25.6929  -15.3683    0.0000 P   0  0
   20.3202  -14.6145    0.0000 C   0  0
   27.0972  -15.3683    0.0000 O   0  0
   25.6929  -13.9704    0.0000 O   0  0
   25.6865  -16.7726    0.0000 O   0  0
   19.0834  -15.2716    0.0000 C   0  0
   28.4951  -15.4318    0.0000 P   0  0
   17.8981  -14.5308    0.0000 C   0  0
   29.8231  -15.4318    0.0000 O   0  0
   28.4888  -14.0338    0.0000 O   0  0
   28.5017  -16.8297    0.0000 O   0  0
   16.7311  -15.1879    0.0000 C   0  0
   17.9109  -13.1771    0.0000 C   0  0
   15.5394  -14.4471    0.0000 C   0  0
   14.3025  -15.1805    0.0000 C   0  0
   13.1171  -14.4398    0.0000 C   0  0
   11.8804  -15.0968    0.0000 C   0  0
   13.1108  -13.0611    0.0000 C   0  0
   10.6950  -14.3559    0.0000 C   0  0
    9.4581  -15.0831    0.0000 C   0  0
    8.2664  -14.4122    0.0000 C   0  0
    7.0294  -15.0692    0.0000 C   0  0
    8.2479  -13.0842    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
M  END
> <Source_Id>
C03115

> <Synonyms>
Farnesyl triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Farnesyl triphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)OP(=O)(O)O)\C)\C)C

> <MMDid>
2334

> <Molecular_Formula>
C15H29O10P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.097361

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    3.5310    1.1035    0.0000 N   0  0
    2.8103    1.3310    0.0000 C   0  0
    3.1931   -0.1483    0.0000 C   0  0  2  0  0  0
    3.9724    1.7069    0.0000 C   0  0
    2.8103    2.0897    0.0000 C   0  0
    2.1517    0.9483    0.0000 N   0  0
    2.5724    0.3000    0.0000 O   0  0
    2.9655   -0.8517    0.0000 C   0  0  1  0  0  0
    3.5345    2.3207    0.0000 N   0  0
    2.1517    2.4655    0.0000 C   0  0
    1.5035    1.3310    0.0000 C   0  0
    1.9724   -0.1345    0.0000 C   0  0  1  0  0  0
    2.2138   -0.8517    0.0000 C   0  0  1  0  0  0
    3.4103   -1.4552    0.0000 O   0  0
    1.5035    2.0897    0.0000 N   0  0
    2.1517    3.2138    0.0000 O   0  0
    0.8517    0.9586    0.0000 N   0  0
    1.2552    0.0931    0.0000 C   0  0
    1.7828   -1.4621    0.0000 O   0  0
    0.6034   -0.2759    0.0000 O   0  0
   -0.1448   -0.2759    0.0000 P   0  0
   -0.8966   -0.2759    0.0000 O   0  0
   -0.1552   -1.0241    0.0000 O   0  0
   -0.1414    0.4724    0.0000 O   0  0
   -1.6448   -0.2759    0.0000 P   0  0
   -2.3966   -0.2793    0.0000 O   0  0
   -1.6552   -1.0552    0.0000 O   0  0
   -1.6414    0.4724    0.0000 O   0  0
   -3.0448   -0.6517    0.0000 C   0  0  2  0  0  0
   -3.0448   -1.4000    0.0000 C   0  0  2  0  0  0
   -3.7000   -0.2793    0.0000 O   0  0
   -3.7000   -1.7759    0.0000 C   0  0  2  0  0  0
   -2.3966   -1.7759    0.0000 O   0  0
   -4.3517   -0.6517    0.0000 C   0  0  1  0  0  0
   -4.3517   -1.4000    0.0000 C   0  0  1  0  0  0
   -3.6966   -2.5276    0.0000 O   0  0
   -4.9931   -0.2793    0.0000 C   0  0
   -4.9931   -1.7759    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  1
 34 37  1  1
 35 38  1  6
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C03117

> <Synonyms>
GDP-6-deoxy-D-mannose
 GDP-D-rhamnose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-6-deoxy-D-mannose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2335

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   -1.5552    1.0172    0.0000 C   0  0  2  0  0  0
   -2.0310    0.5276    0.0000 C   0  0  1  0  0  0
   -0.9103    0.8517    0.0000 O   0  0
   -1.7379    1.6690    0.0000 O   0  0
   -2.6828    0.7034    0.0000 C   0  0  2  0  0  0
   -1.8517   -0.1172    0.0000 N   0  0
   -0.2621    0.6862    0.0000 C   0  0  2  0  0  0
   -2.3966    1.8345    0.0000 C   0  0  1  0  0  0
   -2.8655    1.3552    0.0000 C   0  0  1  0  0  0
   -3.1517    0.2241    0.0000 O   0  0
   -2.3207   -0.5966    0.0000 C   0  0
    0.2069    1.1655    0.0000 C   0  0  2  0  0  0
   -0.0793    0.0345    0.0000 C   0  0  1  0  0  0
   -2.5793    2.4793    0.0000 C   0  0
   -3.5138    1.5207    0.0000 O   0  0
   -2.1448   -1.2414    0.0000 C   0  0
   -2.9724   -0.4276    0.0000 O   0  0
    0.8621    1.0000    0.0000 O   0  0
    0.0241    1.8103    0.0000 C   0  0
    0.5724   -0.1414    0.0000 C   0  0  2  0  0  0
   -0.5517   -0.4414    0.0000 O   0  0
   -2.1103    2.9586    0.0000 O   0  0
   -4.1586    1.6862    0.0000 C   0  0  2  0  0  0
    1.0448    0.3483    0.0000 C   0  0
    0.4931    2.2897    0.0000 O   0  0
    0.7517   -0.7862    0.0000 N   0  0
   -4.3414    2.3379    0.0000 O   0  0
   -4.6345    1.1966    0.0000 C   0  0  2  0  0  0
    1.6965    0.1828    0.0000 N   0  0
    0.2793   -1.2621    0.0000 C   0  0
   -5.0000    2.5035    0.0000 C   0  0  1  0  0  0
   -5.2862    1.3690    0.0000 C   0  0  2  0  0  0
   -4.4552    0.5517    0.0000 O   0  0
    1.8759   -0.4621    0.0000 C   0  0
    0.4586   -1.9103    0.0000 C   0  0
   -0.3690   -1.0966    0.0000 O   0  0
   -5.4655    2.0241    0.0000 C   0  0  2  0  0  0
   -5.1793    3.1483    0.0000 C   0  0
   -5.7552    0.8931    0.0000 O   0  0
    2.5276   -0.6276    0.0000 C   0  0
    1.4103   -0.9414    0.0000 O   0  0
   -6.1172    2.1897    0.0000 O   0  0
   -4.7138    3.6276    0.0000 O   0  0
    2.7069   -1.2724    0.0000 C   0  0  1  0  0  0
    3.3586   -1.4379    0.0000 C   0  0
    2.2414   -1.7517    0.0000 N   0  0
    3.8276   -0.9586    0.0000 O   0  0
    3.5172   -1.9103    0.0000 O   0  0
    2.4207   -2.3966    0.0000 C   0  0
    4.4069   -1.2966    0.0000 C   0  0
    2.8759   -2.7414    0.0000 C   0  0
    1.9552   -2.8759    0.0000 O   0  0
    4.9966   -0.9586    0.0000 C   0  0
    4.4034   -1.9724    0.0000 C   0  0
    5.5759   -1.3035    0.0000 C   0  0
    5.0034   -0.2862    0.0000 O   0  0
    4.9897   -2.3138    0.0000 C   0  0
    3.8379   -2.3931    0.0000 O   0  0
    5.5724   -1.9828    0.0000 C   0  0
    6.1586   -0.9759    0.0000 O   0  0
    4.9862   -2.9828    0.0000 O   0  0
    6.1483   -2.3207    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  6
 38 43  1  0
 40 44  1  0
 44 45  1  0
 44 46  1  1
 45 47  1  0
 45 48  2  0
 46 49  1  0
 47 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  1  0
 50 54  1  0
 53 55  1  0
 53 56  1  0
 54 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  1  0
 57 61  1  0
 59 62  1  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
 57 59  1  0
M  END
> <Source_Id>
C03121

> <Synonyms>
Glycoprotein inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycoprotein inositol

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)C(=O)OC4C(O)C(O)C(O)C(O)C4O

> <MMDid>
2336

> <Molecular_Formula>
C34H56N4O24

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.328456

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   18.7279  -14.9481    0.0000 C   0  0  2  0  0  0
   19.8968  -14.3667    0.0000 C   0  0
   17.5770  -14.3606    0.0000 C   0  0
   18.7339  -16.4328    0.0000 N   0  0
   21.3871  -15.1682    0.0000 N   0  0
   19.8968  -13.0899    0.0000 O   0  0
   16.4980  -15.0620    0.0000 C   0  0
   21.7611  -16.4485    0.0000 O   0  0
   16.4921  -16.4167    0.0000 O   0  0
   15.3052  -14.4805    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C03124

> <Synonyms>
L-Aspartylhydroxamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Aspartylhydroxamate

> <Canonical_Smiles>
N[C@@H](CC(=O)O)C(=O)NO

> <MMDid>
2337

> <Molecular_Formula>
C4H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.048408

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   18.8670  -15.4672    0.0000 C   0  0  2  0  0  0
   17.6410  -16.1798    0.0000 C   0  0  2  0  0  0
   18.8670  -14.0550    0.0000 C   0  0
   20.0738  -16.1606    0.0000 O   0  0
   16.4342  -15.4672    0.0000 C   0  0  1  0  0  0
   17.6345  -17.5790    0.0000 O   0  0
   17.6410  -13.3555    0.0000 O   0  0
   20.0738  -13.3555    0.0000 O   0  0
   21.4666  -16.1606    0.0000 S   0  0
   16.4342  -14.0550    0.0000 C   0  0  1  0  0  0
   15.2910  -16.1606    0.0000 O   0  0
   21.4603  -14.7611    0.0000 O   0  0
   22.8596  -16.1606    0.0000 O   0  0
   21.4603  -17.5534    0.0000 O   0  0
   15.2210  -13.3555    0.0000 C   0  0
   15.2210  -11.9625    0.0000 O   0  0
   14.0142  -14.0550    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
  9 14  2  0
 10 15  1  6
 15 16  1  0
 15 17  2  0
  7 10  1  0
M  END
> <Source_Id>
C03126

> <Synonyms>
L-Iduronate 2-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Iduronate 2-sulfate

> <Canonical_Smiles>
OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O)C(=O)O

> <MMDid>
2338

> <Molecular_Formula>
C6H10O10S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.999471

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   18.3863  -14.6684    0.0000 N   0  0
   19.5188  -15.3156    0.0000 C   0  0
   17.2597  -15.3156    0.0000 C   0  0
   18.4163  -12.9786    0.0000 C   0  0
   19.5188  -16.6219    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
M  END
> <Source_Id>
C03134
HMDB01888
DB01844

> <Synonyms>
N,N-Dimethylformamide
 N,N-Dimethylmethanamide
 DMF
N,N-Dimethylformamide
Dimethylformamide

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
N,N-Dimethylformamide

> <Canonical_Smiles>
CN(C)C=O

> <MMDid>
2339

> <Molecular_Formula>
C3H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.052764

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.3621   -0.0483    0.0000 C   0  0
   -0.3310   -0.4586    0.0000 C   0  0
    0.3621    0.7552    0.0000 C   0  0
    1.0793   -0.4586    0.0000 N   0  0
   -1.0172   -0.0483    0.0000 C   0  0
   -0.3345   -1.2483    0.0000 O   0  0
   -0.3310    1.1517    0.0000 O   0  0
    1.0552    1.1517    0.0000 O   0  0
    1.7586   -0.8552    0.0000 C   0  0
   -1.0172    0.7552    0.0000 C   0  0  2  0  0  0
   -1.7069   -0.4414    0.0000 O   0  0
    1.7759   -1.6965    0.0000 C   0  0
    2.4483   -0.4586    0.0000 O   0  0
   -1.7069    1.1517    0.0000 C   0  0
   -2.3931    0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C03136

> <Synonyms>
N-Acetyl-D-hexosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-hexosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)O[C@H](CO)C(O)C1O

> <MMDid>
2340

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   16.8429  -13.9269    0.0000 C   0  0
   18.2150  -14.2375    0.0000 C   0  0
   16.1438  -15.0931    0.0000 C   0  0
   16.1697  -12.6840    0.0000 C   0  0
   19.2702  -13.3378    0.0000 C   0  0
   18.2346  -15.6099    0.0000 C   0  0
   17.0176  -16.1858    0.0000 N   0  0
   14.7196  -15.1372    0.0000 C   0  0
   14.7455  -12.6710    0.0000 C   0  0
   20.4806  -14.0305    0.0000 C   0  0  1  0  0  0
   14.0142  -13.9010    0.0000 C   0  0
   20.4806  -15.4415    0.0000 N   0  0
   21.6910  -13.3378    0.0000 C   0  0
   21.7039  -16.1471    0.0000 C   0  0
   22.9079  -14.0498    0.0000 O   0  0
   21.6910  -11.9656    0.0000 O   0  0
   21.7039  -17.5516    0.0000 C   0  0
   22.9209  -15.4415    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  6
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C03137

> <Synonyms>
N-Acetyl-D-tryptophan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-tryptophan

> <Canonical_Smiles>
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
2341

> <Molecular_Formula>
C13H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.100443

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   19.0271  -13.9173    0.0000 C   0  0  2  0  0  0
   17.7853  -13.2868    0.0000 C   0  0
   19.5871  -15.4536    0.0000 N   0  0
   20.2754  -13.2868    0.0000 C   0  0
   16.6272  -14.0396    0.0000 C   0  0
   20.8226  -16.3543    0.0000 C   0  0
   21.4723  -14.0203    0.0000 O   0  0
   20.2754  -11.9927    0.0000 O   0  0
   16.6272  -15.4857    0.0000 O   0  0
   15.3467  -13.4091    0.0000 O   0  0
   20.7589  -17.7571    0.0000 N   0  0
   22.0323  -15.6531    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
M  END
> <Source_Id>
C03139
HMDB03157

> <Synonyms>
N-Amidino-L-aspartate
 N-Amidino-L-aspartic acid
 Guanidinosuccinic acid
Guanidinosuccinic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Amidino-L-aspartate

> <Canonical_Smiles>
NC(=N)N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
2342

> <Molecular_Formula>
C5H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.059307

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   19.5391  -14.2233    0.0000 C   0  0  2  0  0  0
   18.4107  -13.4604    0.0000 C   0  0
   19.5896  -15.7755    0.0000 N   0  0
   20.8254  -13.7693    0.0000 C   0  0
   17.1309  -13.9206    0.0000 C   0  0
   18.4233  -16.5004    0.0000 C   0  0
   21.9412  -14.5574    0.0000 O   0  0
   20.8254  -12.4202    0.0000 O   0  0
   16.2734  -12.8678    0.0000 C   0  0
   17.2128  -15.8512    0.0000 N   0  0
   18.4107  -18.2154    0.0000 N   0  0
   14.9243  -13.1647    0.0000 O   0  0
   16.7400  -11.5501    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C03140

> <Synonyms>
N-Amidino-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Amidino-L-glutamate

> <Canonical_Smiles>
NC(=N)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
2343

> <Molecular_Formula>
C6H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.074957

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   16.3539  -15.1379    0.0000 C   0  0
   15.1526  -14.4522    0.0000 C   0  0
   17.5364  -14.4460    0.0000 N   0  0
   16.3539  -16.5216    0.0000 C   0  0
   13.9701  -15.1379    0.0000 C   0  0
   15.1462  -13.0811    0.0000 C   0  0
   19.2527  -15.1450    0.0000 C   0  0
   15.1526  -17.2198    0.0000 C   0  0
   13.9701  -16.5216    0.0000 C   0  0
   16.3349  -12.4019    0.0000 O   0  0
   13.9575  -12.4081    0.0000 O   0  0
   20.3524  -14.3705    0.0000 C   0  0
   19.2589  -16.5161    0.0000 O   0  0
   21.6239  -15.0310    0.0000 C   0  0
   20.3974  -13.0120    0.0000 C   0  0
   22.7300  -14.3328    0.0000 C   0  0
   21.5610  -12.2950    0.0000 C   0  0
   22.7623  -13.0253    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
 12 14  1  0
 12 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
  8  9  2  0
 17 18  2  0
M  END
> <Source_Id>
C03141

> <Synonyms>
N-Benzoylanthranilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Benzoylanthranilate

> <Canonical_Smiles>
OC(=O)c1ccccc1NC(=O)c2ccccc2

> <MMDid>
2344

> <Molecular_Formula>
C14H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.073894

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   17.9646  -13.3881    0.0000 C   0  0  1  0  0  0
   17.9646  -14.7559    0.0000 C   0  0  1  0  0  0
   16.7724  -12.7105    0.0000 O   0  0
   19.1566  -12.7105    0.0000 N   0  0
   16.7724  -15.4398    0.0000 C   0  0  2  0  0  0
   19.1504  -15.4398    0.0000 O   0  0
   15.5928  -13.3881    0.0000 C   0  0  1  0  0  0
   20.9178  -13.4894    0.0000 C   0  0
   15.5928  -14.7559    0.0000 C   0  0  1  0  0  0
   16.7724  -16.8012    0.0000 O   0  0
   14.4257  -12.7105    0.0000 C   0  0
   20.9178  -14.8572    0.0000 C   0  0
   22.0972  -12.8182    0.0000 C   0  0
   14.4257  -15.4398    0.0000 O   0  0
   13.3780  -13.5888    0.0000 O   0  0
   22.0911  -15.5537    0.0000 C   0  0
   23.2832  -13.4958    0.0000 C   0  0
   23.2769  -14.8635    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 11 15  1  0
 12 16  2  0
 13 17  1  0
 16 18  1  0
  7  9  1  0
 17 18  2  0
M  END
> <Source_Id>
C03142

> <Synonyms>
N-D-Glucosylarylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-D-Glucosylarylamine

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2345

> <Molecular_Formula>
C12H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.110674

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.5333  -14.5411    0.0000 C   0  0  2  0  0  0
   18.3853  -13.7736    0.0000 C   0  0
   19.5522  -16.1963    0.0000 N   0  0
   20.8395  -14.0844    0.0000 C   0  0
   17.0791  -14.2430    0.0000 C   0  0
   18.3664  -16.8938    0.0000 C   0  0
   21.9619  -14.8835    0.0000 O   0  0
   20.8395  -12.7272    0.0000 O   0  0
   16.2103  -13.1712    0.0000 S   0  0
   17.1615  -16.2217    0.0000 O   0  0
   14.8976  -13.6342    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  1  0
M  END
> <Source_Id>
C03145

> <Synonyms>
N-Formyl-L-methionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Formyl-L-methionine

> <Canonical_Smiles>
CSCC[C@H](NC=O)C(=O)O

> <MMDid>
2346

> <Molecular_Formula>
C6H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.045965

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   18.0646  -14.8160    0.0000 C   0  0  2  0  0  0
   16.8700  -15.5014    0.0000 C   0  0  2  0  0  0
   18.0646  -13.4455    0.0000 C   0  0  1  0  0  0
   19.2466  -15.5014    0.0000 N   0  0
   15.6817  -14.8160    0.0000 C   0  0  1  0  0  0
   16.8700  -16.8658    0.0000 O   0  0
   16.8700  -12.7603    0.0000 O   0  0
   19.2466  -12.7603    0.0000 O   0  0
   21.0260  -14.8979    0.0000 C   0  0
   15.6817  -13.4455    0.0000 C   0  0  2  0  0  0
   14.5123  -15.5014    0.0000 O   0  0
   22.2078  -15.5769    0.0000 C   0  0
   21.0196  -13.5971    0.0000 O   0  0
   14.5123  -12.7603    0.0000 C   0  0
   23.3899  -14.8915    0.0000 O   0  0
   13.4624  -13.6467    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 12 15  1  0
 14 16  1  0
  7 10  1  0
M  END
> <Source_Id>
C03146

> <Synonyms>
N-Glycolyl-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glycolyl-D-glucosamine

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O

> <MMDid>
2347

> <Molecular_Formula>
C8H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.084854

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   15.7523  -14.4587    0.0000 C   0  0
   16.9513  -15.1428    0.0000 C   0  0
   14.5720  -15.1428    0.0000 C   0  0
   15.7523  -13.0964    0.0000 C   0  0
   18.6965  -14.5151    0.0000 N   0  0
   16.9513  -16.5239    0.0000 C   0  0
   14.5720  -16.5239    0.0000 C   0  0
   16.9325  -12.4120    0.0000 O   0  0
   14.5658  -12.4184    0.0000 O   0  0
   19.8767  -15.1995    0.0000 C   0  0
   15.7523  -17.2208    0.0000 C   0  0
   21.0570  -14.5151    0.0000 C   0  0
   19.8767  -16.5680    0.0000 O   0  0
   21.0570  -13.1528    0.0000 C   0  0
   22.2373  -12.4686    0.0000 O   0  0
   19.8767  -12.4686    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7 11  2  0
M  END
> <Source_Id>
C03147

> <Synonyms>
N-Malonylanthranilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Malonylanthranilate

> <Canonical_Smiles>
OC(=O)CC(=O)Nc1ccccc1C(=O)O

> <MMDid>
2348

> <Molecular_Formula>
C10H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.048074

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   15.7150  -14.3855    0.0000 N   0  0
   15.7789  -13.0287    0.0000 P   0  0
   15.7150  -15.7362    0.0000 C   0  0
   14.4282  -13.0287    0.0000 O   0  0
   17.1357  -13.0287    0.0000 O   0  0
   15.7789  -11.6780    0.0000 O   0  0
   16.8852  -16.4145    0.0000 N   0  0
   14.5450  -16.4145    0.0000 N   0  0
   18.5781  -15.6429    0.0000 C   0  0
   19.7732  -16.4707    0.0000 C   0  0
   21.1239  -16.4582    0.0000 S   0  0
   22.4807  -16.4582    0.0000 O   0  0
   21.1176  -15.1075    0.0000 O   0  0
   21.1239  -17.8150    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <Source_Id>
C03149
N-PHOSPHOTAUROCYAMINE
NOMEGA-PHOSPHOHYPOTAUROCYAMINE

> <Synonyms>
N-Phosphotaurocyamine
 Taurocyamine phosphate
 N(omega)-Phosphotaurocyamine
N-phosphotaurocyamine
Nomega-phosphohypotaurocyamine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Phosphotaurocyamine

> <Canonical_Smiles>
OP(=O)(O)NC(=N)NCCS(=O)(=O)O

> <MMDid>
2349

> <Molecular_Formula>
C3H10N3O6PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.002795

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   -0.1448   -0.9069    0.0000 C   0  0  2  0  0  0
    0.5517    0.1172    0.0000 N   0  3
   -0.7552   -0.4690    0.0000 O   0  0
   -0.3759   -1.6241    0.0000 C   0  0  1  0  0  0
    1.2103    0.5000    0.0000 C   0  0
   -0.0966    0.5000    0.0000 C   0  0
   -1.3586   -0.9069    0.0000 C   0  0  1  0  0  0
   -1.1310   -1.6241    0.0000 C   0  0  1  0  0  0
    0.0655   -2.2310    0.0000 O   0  0
    1.2103    1.2586    0.0000 C   0  0
   -0.0966    1.2586    0.0000 C   0  0
   -2.0690   -0.6724    0.0000 C   0  0
   -1.5724   -2.2276    0.0000 O   0  0
    0.5517    1.6345    0.0000 C   0  0
    1.8586    1.6379    0.0000 C   0  0
   -2.2241    0.0621    0.0000 O   0  0
    2.5103    1.2621    0.0000 N   0  0
    1.8724    2.4241    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
  7  8  1  0
 11 14  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C03150
HMDB00855

> <Synonyms>
N-Ribosylnicotinamide
 1-(beta-D-Ribofuranosyl)nicotinamide
Nicotinamide riboside

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Ribosylnicotinamide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
2350

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
255.098647

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.1316  -14.7301    0.0000 C   0  0
   17.9009  -15.1766    0.0000 C   0  0
   20.2117  -15.5302    0.0000 C   0  0  1  0  0  0
   17.0683  -14.1510    0.0000 C   0  0
   21.4485  -15.0319    0.0000 C   0  0
   20.3335  -16.8671    0.0000 N   0  0
   15.4152  -14.8279    0.0000 N   0  0
   17.5269  -12.8961    0.0000 O   0  0
   22.5863  -15.7920    0.0000 O   0  0
   21.4485  -13.7165    0.0000 O   0  0
   14.2629  -13.5283    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C03153

> <Synonyms>
N5-Methyl-L-glutamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N5-Methyl-L-glutamine

> <Canonical_Smiles>
CNC(=O)CC[C@H](N)C(=O)O

> <MMDid>
2351

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   20.3000  -14.9800    0.0000 O   0  0
   21.5600  -14.2800    0.0000 C   0  0  1  0  0  0
   22.7500  -14.9800    0.0000 O   0  0
   23.9400  -14.2800    0.0000 C   0  0  1  0  0  0
   23.9400  -12.8800    0.0000 C   0  0  2  0  0  0
   22.7500  -12.1800    0.0000 C   0  0  1  0  0  0
   21.5600  -12.8800    0.0000 C   0  0  1  0  0  0
   25.2000  -14.9800    0.0000 C   0  0
   25.2000  -16.3800    0.0000 N   0  0
   20.3000  -12.1800    0.0000 N   0  0
   20.3700  -16.3800    0.0000 C   0  0  2  0  0  0
   21.5600  -17.0800    0.0000 C   0  0  2  0  0  0
   21.5600  -18.4800    0.0000 C   0  0
   20.3700  -19.1800    0.0000 C   0  0  2  0  0  0
   19.1800  -18.4800    0.0000 C   0  0  1  0  0  0
   19.1800  -17.0800    0.0000 C   0  0  1  0  0  0
   22.7500  -16.3800    0.0000 N   0  0
   20.3700  -20.5800    0.0000 N   0  0
   17.9200  -16.4500    0.0000 O   0  0
   17.9900  -19.2500    0.0000 O   0  0
   16.7300  -19.9500    0.0000 C   0  0  2  0  0  0
   16.7300  -21.3500    0.0000 C   0  0  1  0  0  0
   15.5400  -22.0500    0.0000 C   0  0  2  0  0  0
   14.3500  -21.3500    0.0000 C   0  0  1  0  0  0
   14.3500  -19.9500    0.0000 C   0  0  2  0  0  0
   15.5400  -19.2500    0.0000 O   0  0
   17.9900  -22.0500    0.0000 O   0  0
   13.0900  -22.0500    0.0000 O   0  0
   13.0900  -19.2500    0.0000 C   0  0
   15.5400  -23.4500    0.0000 N   0  0
   11.9000  -19.9500    0.0000 O   0  0
   22.6800  -10.7800    0.0000 O   0  0
   25.1300  -12.1800    0.0000 O   0  0
   26.4124  -17.0800    0.0000 C   0  0
   27.6079  -16.3896    0.0000 C   0  0
   26.4125  -18.4798    0.0000 O   0  0
 16 19  1  1
  8  9  1  0
 15 20  1  6
 11  1  1  6
 21 20  1  6
  7 10  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  6  7  1  0
 22 27  1  6
  7  2  1  0
 24 28  1  6
 11 12  1  0
 25 29  1  1
 12 13  1  0
 23 30  1  1
 13 14  1  0
 29 31  1  0
 14 15  1  0
  6 32  1  1
 15 16  1  0
  5 33  1  6
 16 11  1  0
  2  1  1  6
 12 17  1  1
  4  8  1  1
 14 18  1  1
  9 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Source_Id>
C03154

> <Synonyms>
N6'-Acetylkanamycin-B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6'-Acetylkanamycin-B

> <Canonical_Smiles>
CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
2352

> <Molecular_Formula>
C20H39N5O11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.26461

$$$$

  SciTegic01210910582D

 27 27  0  0  1  0            999 V2000
   23.1919  -16.7387    0.0000 C   0  0
   24.3970  -16.0343    0.0000 C   0  0
   23.1860  -18.1359    0.0000 C   0  0
   21.9751  -16.0400    0.0000 O   0  0
   25.6137  -16.7329    0.0000 C   0  0
   24.3970  -18.8402    0.0000 C   0  0
   20.7643  -16.7387    0.0000 C   0  0
   25.6137  -18.1359    0.0000 C   0  0
   19.5533  -16.0400    0.0000 C   0  0  2  0  0  0
   20.7643  -18.1416    0.0000 O   0  0
   26.8188  -18.8402    0.0000 C   0  0
   18.3365  -16.7387    0.0000 C   0  0  1  0  0  0
   19.5533  -14.6428    0.0000 O   0  0
   28.0296  -18.1359    0.0000 C   0  0
   17.1315  -16.0400    0.0000 C   0  0  1  0  0  0
   18.3365  -18.1416    0.0000 O   0  0
   29.2463  -18.8402    0.0000 C   0  0
   15.9148  -16.7387    0.0000 C   0  0  2  0  0  0
   17.1315  -14.6428    0.0000 O   0  0
   30.4572  -18.1359    0.0000 O   0  0
   29.2463  -20.2374    0.0000 O   0  0
   14.7039  -16.0400    0.0000 C   0  0
   15.9148  -18.1416    0.0000 O   0  0
   13.4931  -16.7387    0.0000 O   0  0
   14.7039  -14.6428    0.0000 O   0  0
   24.3970  -14.6346    0.0000 O   0  0
   23.1848  -13.9348    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  6
 11 14  2  0
 12 15  1  0
 12 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  1
 17 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  1
 22 24  1  0
 22 25  2  0
  6  8  2  0
  2 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C03156

> <Synonyms>
O-Feruloylgalactarate
 O-Feruloylgalactaric acid
 2'-(E)-O-Feruloylgalactaric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Feruloylgalactarate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)ccc1OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
2353

> <Molecular_Formula>
C16H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.084915

$$$$

  SciTegic01210910582D

 63 66  0  0  1  0            999 V2000
   34.0745  -23.9777    0.0000 N   0  0
   33.5441  -26.2049    0.0000 C   0  0  2  0  0  0
   31.8356  -23.9777    0.0000 C   0  0
   34.0804  -22.6875    0.0000 C   0  0
   32.4839  -25.4388    0.0000 O   0  0
   33.1554  -27.4126    0.0000 C   0  0  1  0  0  0
   31.8356  -22.6875    0.0000 C   0  0
   30.7104  -24.6375    0.0000 N   0  0
   32.9611  -22.0335    0.0000 N   0  0
   31.4409  -26.1871    0.0000 C   0  0  1  0  0  0
   31.8474  -27.4126    0.0000 C   0  0  1  0  0  0
   33.8391  -28.3028    0.0000 O   0  0
   30.7104  -22.0453    0.0000 C   0  0
   29.6026  -23.9777    0.0000 C   0  0
   30.2449  -25.8099    0.0000 C   0  0
   31.1935  -28.3317    0.0000 O   0  0
   29.6026  -22.6875    0.0000 N   0  0
   30.7104  -20.8314    0.0000 N   0  0
   28.5595  -26.7112    0.0000 O   0  0
   29.8324  -28.3199    0.0000 P   0  0
   26.4449  -26.6643    0.0000 P   0  0
   29.8563  -27.0299    0.0000 O   0  0
   28.6480  -28.2791    0.0000 O   0  0
   29.8910  -29.6102    0.0000 O   0  0
   26.4449  -29.4449    0.0000 O   0  0
   26.4567  -25.2977    0.0000 O   0  0
   25.2308  -26.7112    0.0000 O   0  0
   26.4506  -32.1312    0.0000 P   0  0
   27.7882  -32.1018    0.0000 O   0  0
   26.4334  -33.6453    0.0000 O   0  0
   25.1663  -32.1076    0.0000 O   0  0
   28.8898  -31.4653    0.0000 C   0  0
   30.0033  -32.1018    0.0000 C   0  0
   31.1110  -31.4653    0.0000 C   0  0
   29.9857  -33.2446    0.0000 C   0  0
   29.9739  -30.8524    0.0000 C   0  0
   32.2245  -32.1018    0.0000 C   0  0
   31.1110  -30.3922    0.0000 O   0  0
   33.3321  -31.4653    0.0000 N   0  0
   32.2245  -33.3158    0.0000 O   0  0
   34.4398  -32.1018    0.0000 C   0  0
   35.5533  -31.4653    0.0000 C   0  0
   36.6609  -32.1018    0.0000 C   0  0
   37.7687  -31.4653    0.0000 N   0  0
   36.6609  -33.3861    0.0000 O   0  0
   38.8821  -32.1018    0.0000 C   0  0
   39.9898  -31.4596    0.0000 C   0  0
   41.0972  -32.1018    0.0000 S   0  0
   42.2934  -31.4146    0.0000 C   0  0
   43.5008  -32.1152    0.0000 C   0  0
   42.2962  -30.0301    0.0000 O   0  0
   44.6852  -31.4348    0.0000 C   0  0
   45.8751  -32.1254    0.0000 C   0  0
   47.0681  -31.4400    0.0000 C   0  0
   45.8721  -33.5298    0.0000 O   0  0
   48.2536  -32.1279    0.0000 C   0  0
   49.4676  -31.4306    0.0000 C   0  0
   49.4707  -30.0306    0.0000 C   0  0
   48.2852  -29.3426    0.0000 C   0  0
   47.0712  -30.0400    0.0000 C   0  0
   45.8328  -29.3211    0.0000 C   0  0
   44.6279  -30.0131    0.0000 O   0  0
   45.8361  -27.9301    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 54 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Source_Id>
C03160

> <Synonyms>
2-Succinylbenzoyl-CoA
 o-Succinylbenzoyl-CoA
 Succinylbenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Succinylbenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c4ccccc4C(=O)O

> <MMDid>
2354

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    5.4379  -12.0625    0.0000 C   0  0
    4.6759  -12.0556    0.0000 C   0  0
    5.8276  -11.4108    0.0000 C   0  0
    5.8103  -12.7280    0.0000 C   0  0
    4.3069  -11.4004    0.0000 C   0  0
    4.2966  -12.7142    0.0000 C   0  0
    5.4483  -10.7487    0.0000 C   0  0
    6.5414  -11.4004    0.0000 C   0  0
    6.5724  -12.7246    0.0000 C   0  0
    5.4345  -13.3763    0.0000 O   0  0
    4.6862  -10.7453    0.0000 C   0  0
    3.5448  -11.4039    0.0000 C   0  0
    3.5483  -12.7142    0.0000 C   0  0
    6.9621  -12.0832    0.0000 C   0  0
    6.9414  -13.3763    0.0000 O   0  0
    3.1655  -12.0591    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  8 14  2  0
  9 15  1  0
 12 16  2  0
  7 11  2  0
  9 14  1  0
 13 16  1  0
M  END
> <Source_Id>
C03164
PHENANTHRENE-34-DIOL

> <Synonyms>
Phenanthrene-3,4-diol
 3,4-Dihydroxyphenanthrene
phenanthrene-3,4-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenanthrene-3,4-diol

> <Canonical_Smiles>
Oc1ccc2ccc3ccccc3c2c1O

> <MMDid>
2355

> <Molecular_Formula>
C14H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.06808

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   15.0216  -14.5858    0.0000 P   0  0
   16.6448  -14.5858    0.0000 N   0  0
   13.7872  -14.5858    0.0000 O   0  0
   15.0216  -13.2813    0.0000 O   0  0
   15.0216  -15.8963    0.0000 O   0  0
   18.3542  -15.2449    0.0000 C   0  0
   19.5544  -14.5257    0.0000 N   0  0
   18.3542  -16.5553    0.0000 N   0  0
   20.9309  -15.1806    0.0000 C   0  0
   22.0671  -14.3213    0.0000 C   0  0
   23.2673  -14.9706    0.0000 O   0  0
   22.0671  -13.0107    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C03166
GUANIDINO-ACETATE-P

> <Synonyms>
Phosphoguanidinoacetate
 Guanidinoacetate phosphate
guanidinoacetate-phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phosphoguanidinoacetate

> <Canonical_Smiles>
OC(=O)CNC(=N)NP(=O)(O)O

> <MMDid>
2356

> <Molecular_Formula>
C3H8N3O5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.020159

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.6128  -14.8031    0.0000 C   0  0
   17.2093  -14.8031    0.0000 P   0  0
   19.8233  -14.1012    0.0000 C   0  0
   15.8121  -14.8031    0.0000 O   0  0
   17.2093  -13.3993    0.0000 O   0  0
   17.2093  -16.2001    0.0000 O   0  0
   21.0338  -14.8031    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
M  END
> <Source_Id>
C03167
DB03174

> <Synonyms>
Phosphonoacetaldehyde
 2-Phosphonoacetaldehyde
Phosphonoacetaldehyde

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphonoacetaldehyde

> <Canonical_Smiles>
OP(=O)(O)CC=O

> <MMDid>
2357

> <Molecular_Formula>
C2H5O4P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.992547

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.3966   -0.5759    0.0000 C   0  0  2  0  0  0
    0.8759    0.4862    0.0000 N   0  0
   -0.2586   -0.1069    0.0000 O   0  0
    0.1448   -1.3414    0.0000 C   0  0  1  0  0  0
    1.5793    0.8931    0.0000 C   0  0
    0.1828    0.8931    0.0000 C   0  0
   -0.9000   -0.5759    0.0000 C   0  0  1  0  0  0
   -0.6586   -1.3414    0.0000 C   0  0  1  0  0  0
    0.6207   -1.9862    0.0000 O   0  0
    1.5793    1.7069    0.0000 C   0  0
    0.1828    1.7069    0.0000 N   0  0
   -1.6621   -0.3241    0.0000 C   0  0
   -1.1345   -1.9862    0.0000 O   0  0
    0.8759    2.1034    0.0000 C   0  0
   -1.8276    0.4586    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 12 15  1  0
  7  8  1  0
 11 14  2  0
M  END
> <Source_Id>
C03169

> <Synonyms>
Pyrimidine nucleoside
 N-D-Ribosylpyrimidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrimidine nucleoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CN=CC=C2

> <MMDid>
2358

> <Molecular_Formula>
C9H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.095358

$$$$

  SciTegic01210910582D

 48 48  0  0  1  0            999 V2000
    4.4293  -10.6988    0.0000 C   0  0
    3.7280  -11.1043    0.0000 N   0  0
    4.4293   -9.8914    0.0000 C   0  0
    5.1375  -11.1043    0.0000 C   0  0
    3.0309  -10.6988    0.0000 C   0  0
    5.1375   -9.4859    0.0000 N   0  0
    3.7280   -9.4859    0.0000 O   0  0
    5.8311  -10.6988    0.0000 S   0  0
    2.3296  -11.1043    0.0000 C   0  0
    3.0309   -9.8914    0.0000 O   0  0
    5.8311   -9.8914    0.0000 C   0  0
    1.6324  -10.6988    0.0000 C   0  0
    6.5324   -9.4859    0.0000 C   0  0
    0.9277  -11.1043    0.0000 C   0  0  1  0  0  0
    7.2296   -9.8914    0.0000 N   0  0
    6.5324   -8.6784    0.0000 O   0  0
    0.2230  -10.6988    0.0000 C   0  0
    0.9277  -11.9117    0.0000 N   0  0
    7.9309   -9.4859    0.0000 C   0  0
   -0.4707  -11.1043    0.0000 O   0  0
    0.2230   -9.8914    0.0000 O   0  0
    8.6391   -9.8914    0.0000 C   0  0
    8.6391  -10.6988    0.0000 C   0  0
    9.3328  -11.1043    0.0000 C   0  0
    9.3328  -11.9117    0.0000 N   0  0
    8.6391  -12.3138    0.0000 C   0  0
    8.6391  -13.1247    0.0000 C   0  0
    7.9309  -13.5267    0.0000 C   0  0
    7.2296  -13.1247    0.0000 N   0  0
    6.5324  -13.5267    0.0000 C   0  0
    5.8311  -13.1247    0.0000 C   0  0
    6.5324  -14.3453    0.0000 O   0  0
    5.1375  -13.5267    0.0000 N   0  0
    4.4293  -13.1247    0.0000 C   0  0
    4.4293  -12.3138    0.0000 C   0  0  1  0  0  0
    3.7280  -13.5267    0.0000 O   0  0
    3.7280  -11.9117    0.0000 N   0  0
    5.1375  -11.9117    0.0000 C   0  0
    3.0309  -12.3138    0.0000 C   0  0
    5.8311  -12.3138    0.0000 S   0  0
    3.0309  -13.1247    0.0000 C   0  0
    2.3296  -11.9117    0.0000 O   0  0
    2.3296  -13.5267    0.0000 C   0  0
    2.3296  -14.3453    0.0000 C   0  0  1  0  0  0
    1.6324  -14.7473    0.0000 C   0  0
    3.0309  -14.7473    0.0000 N   0  0
    0.9277  -14.3453    0.0000 O   0  0
    1.6324  -15.5582    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 17 20  1  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  1
 35 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  6
 45 47  1  0
 45 48  2  0
  8 40  1  0
M  END
> <Source_Id>
C03170

> <Synonyms>
Trypanothione disulfide
 TSST
 Oxidized trypanothione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trypanothione disulfide

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@H]1CSSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC1=O)C(=O)O

> <MMDid>
2359

> <Molecular_Formula>
C27H47N9O10S2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.288733

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.6448   -0.2897    0.0000 C   0  0  1  0  0  0
   -0.0690    0.1241    0.0000 C   0  0
    1.3621    0.1241    0.0000 C   0  0
    0.6448   -1.1138    0.0000 N   0  0
   -0.7897   -0.2897    0.0000 C   0  0
    2.0828   -0.2897    0.0000 O   0  0
    1.3621    0.9483    0.0000 O   0  0
   -1.5069    0.1241    0.0000 S   0  3
   -2.2241   -0.2897    0.0000 C   0  0
   -1.5069    0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C03172

> <Synonyms>
S-Methyl-L-methionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Methyl-L-methionine

> <Canonical_Smiles>
C[S+](C)CC[C@H](N)C(=O)O

> <MMDid>
2360

> <Molecular_Formula>
C6H14NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
164.075074

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   18.4206  -13.6946    0.0000 C   0  0
   19.6300  -14.3959    0.0000 C   0  0
   17.2048  -14.3959    0.0000 S   0  0
   19.6235  -15.9382    0.0000 O   0  0
   20.8395  -13.6946    0.0000 O   0  0
   15.9954  -13.6946    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C03173
S-METHYLTHIOGLYCOLATE

> <Synonyms>
S-Methylthioglycolate
 (Methylthio)acetic acid
S-methylthioglycolate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
S-Methylthioglycolate

> <Canonical_Smiles>
CSCC(=O)O

> <MMDid>
2361

> <Molecular_Formula>
C3H6O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.008851

$$$$

  SciTegic01210910582D

 27 26  0  0  1  0            999 V2000
    0.5345    0.8000    0.0000 C   0  0  1  0  0  0
   -0.1172    1.1724    0.0000 N   0  0
    0.5448   -0.0897    0.0000 C   0  0
    1.1828    1.1724    0.0000 C   0  0
   -0.7655    0.8000    0.0000 C   0  0
    0.0172   -0.8207    0.0000 S   0  0
    1.9586    0.6241    0.0000 N   0  0
    1.1828    1.9241    0.0000 O   0  0
   -1.4172    1.1724    0.0000 C   0  0
   -0.7655    0.0483    0.0000 O   0  0
    0.6586   -1.2069    0.0000 C   0  0
    2.6897    1.2690    0.0000 C   0  0
   -2.0655    0.8000    0.0000 C   0  0
    0.6621   -1.9897    0.0000 C   0  0
    1.3138   -0.8414    0.0000 O   0  0
    3.3379    0.8931    0.0000 C   0  0
   -2.7138    1.1724    0.0000 C   0  0  1  0  0  0
   -0.0138   -2.3172    0.0000 C   0  0
    3.3379    0.1448    0.0000 O   0  0
    3.9862    1.2724    0.0000 O   0  0
   -3.3655    0.8000    0.0000 C   0  0
   -2.7138    1.9241    0.0000 N   0  0
   -0.0276   -3.0690    0.0000 C   0  0
   -4.0138    1.1759    0.0000 O   0  0
   -3.3621    0.0483    0.0000 O   0  0
   -0.6828   -3.4276    0.0000 O   0  0
    0.6172   -3.4517    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  1
 17 22  1  0
 18 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 23 27  2  0
M  END
> <Source_Id>
C03174

> <Synonyms>
S-Succinylglutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Succinylglutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
2362

> <Molecular_Formula>
C14H21N3O9S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.099853

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   15.9831  -16.4982    0.0000 P   0  0
   17.3811  -16.4982    0.0000 O   0  0
   14.5851  -16.4982    0.0000 O   0  0
   15.9831  -15.1002    0.0000 O   0  0
   15.9766  -17.8899    0.0000 O   0  0
   18.5932  -15.8056    0.0000 C   0  0  1  0  0  0
   19.7989  -16.5175    0.0000 C   0  0  2  0  0  0
   18.5932  -14.3947    0.0000 C   0  0
   21.0238  -15.8056    0.0000 C   0  0  1  0  0  0
   19.7989  -17.9156    0.0000 O   0  0
   19.7989  -13.6958    0.0000 C   0  0
   21.0238  -14.3947    0.0000 C   0  0
   22.2360  -16.4982    0.0000 O   0  0
   19.7989  -12.3041    0.0000 C   0  0
   21.0046  -11.6050    0.0000 O   0  0
   18.5869  -11.6115    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  2  0
  9 12  1  0
  9 13  1  1
 11 14  1  0
 14 15  1  0
 14 16  2  0
 11 12  1  0
M  END
> <Source_Id>
C03175

> <Synonyms>
Shikimate 3-phosphate
 Shikimate 5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Shikimate 3-phosphate

> <Canonical_Smiles>
O[C@@H]1CC(=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O

> <MMDid>
2363

> <Molecular_Formula>
C7H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.019157

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   20.4872  -15.5030    0.0000 C   0  0
   19.2154  -14.8144    0.0000 C   0  0
   21.6955  -14.8018    0.0000 C   0  0
   20.5385  -16.8802    0.0000 C   0  0
   18.0895  -15.5093    0.0000 C   0  0
   19.2729  -13.4183    0.0000 C   0  0
   21.7018  -13.4057    0.0000 C   0  0
   23.0164  -15.2276    0.0000 C   0  0
   19.2916  -17.5814    0.0000 C   0  0
   18.0895  -16.8866    0.0000 C   0  0
   16.8938  -14.8331    0.0000 C   0  0
   18.0833  -14.1508    0.0000 C   0  0
   20.4811  -12.7109    0.0000 C   0  0
   23.0289  -12.9802    0.0000 C   0  0
   21.7205  -12.0034    0.0000 C   0  0
   23.8365  -14.1132    0.0000 C   0  0
   16.8938  -17.5814    0.0000 C   0  0
   15.7168  -15.5093    0.0000 C   0  0
   15.7168  -16.8866    0.0000 C   0  0
   14.5337  -17.5627    0.0000 O   0  0
   13.0061  -16.6362    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
M  END
> <Source_Id>
C03176

> <Synonyms>
Steroid hydroperoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Steroid hydroperoxide

> <Canonical_Smiles>
CC12CCCC1C3CCC4CC(CCC4(C)C3CC2)OO

> <MMDid>
2364

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   15.9786  -13.3705    0.0000 P   0  0
   17.3886  -13.3705    0.0000 O   0  0
   14.5817  -13.3705    0.0000 O   0  0
   15.9786  -11.9670    0.0000 O   0  0
   15.9723  -14.7676    0.0000 O   0  0
   18.5862  -14.0724    0.0000 C   0  0  1  0  0  0
   18.5862  -15.4695    0.0000 C   0  0  1  0  0  0
   19.7966  -13.3705    0.0000 C   0  0  2  0  0  0
   19.7966  -16.1711    0.0000 C   0  0  2  0  0  0
   17.3886  -16.1711    0.0000 O   0  0
   21.0197  -14.0724    0.0000 C   0  0  1  0  0  0
   19.7966  -11.9736    0.0000 O   0  0
   21.0197  -15.4695    0.0000 C   0  0  1  0  0  0
   19.7966  -17.5683    0.0000 N   0  0
   22.2367  -13.3705    0.0000 N   0  0
   22.2367  -16.1711    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  6
 13 16  1  1
 11 13  1  0
M  END
> <Source_Id>
C03177

> <Synonyms>
Streptamine phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptamine phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
2365

> <Molecular_Formula>
C6H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.06169

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   18.4359  -13.4130    0.0000 C   0  0
   18.4359  -14.8093    0.0000 C   0  0
   17.2178  -12.7179    0.0000 N   0  0
   19.6537  -12.6989    0.0000 N   0  0
   19.6600  -15.5172    0.0000 C   0  0
   17.2178  -15.5234    0.0000 N   0  0
   16.0192  -13.4130    0.0000 C   0  0
   20.8779  -13.4003    0.0000 C   0  0
   20.8843  -14.8158    0.0000 N   0  0
   19.6600  -16.9009    0.0000 O   0  0
   16.0192  -14.8093    0.0000 C   0  0
   14.8139  -12.7179    0.0000 O   0  0
   22.0767  -12.7052    0.0000 O   0  0
   14.8139  -15.4981    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
  7 11  1  0
  8  9  1  0
M  END
> <Source_Id>
C03178
TETRAHYDROXYPTERIDINE

> <Synonyms>
Tetrahydroxypteridine
tetrahydroxypteridine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tetrahydroxypteridine

> <Canonical_Smiles>
Oc1nc(O)c2nc(O)c(O)nc2n1

> <MMDid>
2366

> <Molecular_Formula>
C6H4N4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.023256

$$$$

  SciTegic01210910582D

 41 43  0  0  1  0            999 V2000
    0.5345    0.5724    0.0000 C   0  0  2  0  0  0
    0.2862    1.2793    0.0000 N   0  0
    0.1034   -0.0345    0.0000 C   0  0
    1.2414    0.5586    0.0000 C   0  0
    0.8897    1.7241    0.0000 C   0  0
   -0.3276    1.7103    0.0000 C   0  0
    0.4172   -0.7379    0.0000 N   0  0
   -0.6931   -0.0517    0.0000 O   0  0
    1.4966    1.2724    0.0000 C   0  0
   -1.0207    1.4690    0.0000 C   0  0
   -0.3276    2.4414    0.0000 O   0  0
    0.4172   -1.4862    0.0000 C   0  0  2  0  0  0
   -1.0345    0.7414    0.0000 N   0  0
    1.0724   -1.8586    0.0000 C   0  0
   -0.2345   -1.8586    0.0000 C   0  0
   -2.2034    0.4103    0.0000 C   0  0
    1.7207   -1.4862    0.0000 N   0  0
    1.0724   -2.6069    0.0000 O   0  0
   -0.8793   -1.4862    0.0000 C   0  0
   -2.8552    0.7828    0.0000 O   0  0
   -2.2000   -0.3379    0.0000 O   0  0
    1.7069   -0.7414    0.0000 C   0  0
   -1.5621   -1.7966    0.0000 C   0  0
   -0.8759   -0.7448    0.0000 C   0  0
   -2.8483    1.5414    0.0000 C   0  0
    2.4172   -0.4621    0.0000 C   0  0
   -3.5034    1.9103    0.0000 C   0  0
    3.0310   -0.8931    0.0000 N   0  0
    2.4172    0.2724    0.0000 O   0  0
   -3.5069    2.6724    0.0000 C   0  0
   -4.1552    1.5241    0.0000 C   0  0
    3.2793   -1.6000    0.0000 C   0  0  1  0  0  0
    3.6345   -0.4483    0.0000 C   0  0
   -4.1655    3.0345    0.0000 C   0  0
   -4.8138    1.9000    0.0000 C   0  0
    4.0138   -1.6103    0.0000 C   0  0
    2.8448   -2.2034    0.0000 C   0  0
    4.2414   -0.9000    0.0000 C   0  0
   -4.8207    2.6517    0.0000 C   0  0
    2.0345   -2.2103    0.0000 O   0  0
    3.1552   -2.9103    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
 12  7  1  6
 10 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
 28 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  1  0
 32 37  1  1
 33 38  1  0
 34 39  1  0
 37 40  1  0
 37 41  2  0
  5  9  1  0
 35 39  2  0
 36 38  1  0
M  END
> <Source_Id>
C03183

> <Synonyms>
Z-Gly-Pro-Leu-Gly-Pro

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Z-Gly-Pro-Leu-Gly-Pro

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc2ccccc2)C(=O)NCC(=O)N3CCC[C@H]3C(=O)O

> <MMDid>
2367

> <Molecular_Formula>
C28H39N5O8

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.279865

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    0.4034    0.7621    0.0000 N   0  0
   -0.3310    1.2966    0.0000 C   0  0
    1.1379    1.2966    0.0000 C   0  0
    0.3931   -0.6069    0.0000 Zn  0  0
   -0.0517    2.1552    0.0000 C   0  0
   -1.1931    1.0138    0.0000 C   0  0
    0.8552    2.1552    0.0000 C   0  0
    1.9931    1.0138    0.0000 C   0  0
    0.4034   -1.9207    0.0000 N   0  0
   -0.5724    2.8828    0.0000 C   0  0
   -1.4724    0.1552    0.0000 C   0  0
    1.3793    2.8828    0.0000 C   0  0
    2.2724    0.1552    0.0000 C   0  0
   -0.3310   -2.4483    0.0000 C   0  0
    1.1379   -2.4483    0.0000 C   0  0
   -0.2103    3.7069    0.0000 C   0  0
   -2.3345   -0.1241    0.0000 C   0  0
   -0.9379   -0.5793    0.0000 N   0  0
    1.7414   -0.5793    0.0000 N   0  0
    3.1345   -0.1241    0.0000 C   0  0
   -0.0517   -3.3103    0.0000 C   0  0
   -1.1931   -2.1690    0.0000 C   0  0
    1.9931   -2.1690    0.0000 C   0  0
    0.8552   -3.3103    0.0000 C   0  0
   -0.7414    4.4414    0.0000 C   0  0
   -2.3345   -1.0276    0.0000 C   0  0
   -3.0586    0.4000    0.0000 C   0  0
   -1.4724   -1.3069    0.0000 C   0  0
    2.2724   -1.3069    0.0000 C   0  0
    3.1345   -1.0276    0.0000 C   0  0
    3.8552    0.4000    0.0000 C   0  0
   -0.5724   -4.0310    0.0000 C   0  0
    1.3793   -4.0310    0.0000 C   0  0
   -0.3690    5.2690    0.0000 O   0  0
   -1.6310    4.3517    0.0000 O   0  0
   -3.0517   -1.5552    0.0000 C   0  0
   -2.9586    1.2966    0.0000 C   0  0
    3.8552   -1.5552    0.0000 C   0  0
   -0.2103   -4.8586    0.0000 C   0  0
   -3.6931    1.8379    0.0000 C   0  0
    4.6828   -1.1862    0.0000 C   0  0
   -3.5966    2.7310    0.0000 O   0  0
   -4.5069    1.4724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
 14 21  2  0
 14 22  1  0
 15 23  1  0
 15 24  2  0
 16 25  1  0
 17 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 21 32  1  0
 24 33  1  0
 25 34  1  0
 25 35  2  0
 26 36  1  0
 27 37  1  0
 30 38  1  0
 32 39  2  0
 37 40  1  0
 38 41  2  0
 40 42  1  0
 40 43  2  0
  5  7  2  0
 21 24  1  0
 22 28  2  0
 23 29  2  0
 26 28  1  0
 29 30  1  0
M  END
> <Source_Id>
C03184

> <Synonyms>
Zinc protoporphyrin-9
 Zinc protoporphyrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zinc protoporphyrin-9

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=N/C/1=C\c3c(C=C)c(C)c4\C=C\5/N=C(\C=C\6/N([Zn]n34)\C(=C/2)\C(=C6C)CCC(=O)O)C(=C5C=C)C

> <MMDid>
2368

> <Molecular_Formula>
C34H32N4O4Zn

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.1715026

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.0828   -0.0414    0.0000 C   0  0  2  0  0  0
    3.4759    1.0724    0.0000 N   0  0
    2.4724    0.3966    0.0000 O   0  0
    2.8483   -0.7586    0.0000 C   0  0
    2.8276    1.4586    0.0000 C   0  0
    4.1379    1.4586    0.0000 C   0  0
    1.8690   -0.0414    0.0000 C   0  0  1  0  0  0
    2.0966   -0.7586    0.0000 C   0  0  1  0  0  0
    2.8276    2.2172    0.0000 N   0  0
    2.1793    1.0862    0.0000 O   0  0
    4.1379    2.2172    0.0000 C   0  0
    1.1552    0.1931    0.0000 C   0  0
    1.6517   -1.3655    0.0000 O   0  0
    3.4793    2.5897    0.0000 C   0  0
    4.7862    2.5931    0.0000 C   0  0
    0.5966   -0.3069    0.0000 O   0  0
    3.4759    3.3414    0.0000 O   0  0
   -0.1552   -0.3034    0.0000 P   0  0
   -0.9034   -0.3034    0.0000 O   0  0
   -0.1517    0.4448    0.0000 O   0  0
   -0.1552   -1.0552    0.0000 O   0  0
   -1.6552   -0.3034    0.0000 P   0  0
   -2.4035   -0.3069    0.0000 O   0  0
   -1.6552    0.4448    0.0000 O   0  0
   -1.6552   -1.0552    0.0000 O   0  0
   -3.0517   -0.6828    0.0000 C   0  0  1  0  0  0
   -3.0517   -1.4414    0.0000 C   0  0  1  0  0  0
   -3.7103   -0.3103    0.0000 O   0  0
   -3.7103   -1.8241    0.0000 C   0  0  1  0  0  0
   -2.4000   -1.8172    0.0000 O   0  0
   -4.3586   -0.6828    0.0000 C   0  0  2  0  0  0
   -4.3586   -1.4414    0.0000 C   0  0  1  0  0  0
   -3.7103   -2.5759    0.0000 O   0  0
   -5.0069   -0.3103    0.0000 C   0  0
   -5.0103   -1.8138    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  6
 32 35  1  6
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C03187

> <Synonyms>
dTDP-6-deoxy-L-talose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-6-deoxy-L-talose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
2369

> <Molecular_Formula>
C16H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.080847

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   17.8923  -16.8675    0.0000 P   0  0
   17.8923  -15.4702    0.0000 O   0  0
   19.2896  -16.8739    0.0000 O   0  0
   16.4887  -16.8804    0.0000 O   0  0
   17.8923  -18.2648    0.0000 O   0  0
   19.1029  -14.7683    0.0000 C   0  0
   19.1029  -13.3711    0.0000 C   0  0
   20.3198  -12.6692    0.0000 C   0  0
   17.8923  -12.6692    0.0000 O   0  0
   20.3198  -11.2656    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C03189
SN-GLYCEROL-1-PHOSPHATE
SN-GLYCERYL-PHOSPHATE
GLYCEROL-3P
DB02515

> <Synonyms>
DL-Glyceryl 1-phosphate
 DL-Glycerol 1-phosphate
 rac-Glycerol 1-phosphate
sn-glycerol-1-phosphate
sn-glyceryl-phosphate
sn-glycerol-3-phosphate
3-Phosphoglycerol

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
DL-Glyceryl 1-phosphate

> <Canonical_Smiles>
OCC(O)COP(=O)(O)O

> <MMDid>
2370

> <Molecular_Formula>
C3H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.013677

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    7.3392   -8.4621    0.0000 O   0  0
    8.0451   -8.4621    0.0000 P   0  0
    8.7475   -8.4621    0.0000 O   0  0
    8.0720   -7.7010    0.0000 O   0  0
    8.0451   -9.1603    0.0000 O   0  0
    9.4492   -8.4621    0.0000 P   0  0
   10.1517   -8.4621    0.0000 O   0  0
    9.4492   -7.7561    0.0000 O   0  0
    9.4492   -9.1603    0.0000 O   0  0
   11.5296   -7.4439    0.0000 C   0  0
   11.9797   -6.7690    0.0000 C   0  0
   10.6837   -7.8940    0.0000 C   0  0  2  0  0  0
   12.5112   -7.6148    0.0000 C   0  0
   11.2738   -6.8234    0.0000 C   0  0
   11.9797   -8.2049    0.0000 C   0  0
   11.6964   -6.1754    0.0000 C   0  0
   12.4568   -6.4587    0.0000 C   0  0
   11.1339   -8.8219    0.0000 C   0  0
   12.9924   -8.4841    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  1  2  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12  7  1  6
 13 19  1  0
 15 18  1  0
 15 19  1  0
M  END
> <Source_Id>
C03190
LMPR0102120009

> <Synonyms>
(+)-Bornyl-diphosphate
LMPR0102120009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Bornyl-diphosphate

> <Canonical_Smiles>
CC1(C)C2CCC1(C)[C@H](C2)OP(=O)(O)OP(=O)(O)O

> <MMDid>
2371

> <Molecular_Formula>
C10H20O7P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.068429

$$$$

  SciTegic01210910582D

  5  4  0  0  1  0            999 V2000
   -0.2586    0.0000    0.0000 C   0  0  1  0  0  0
    0.3897    0.3759    0.0000 C   0  0
   -0.9103    0.3759    0.0000 C   0  0
   -0.2586   -0.7517    0.0000 O   0  0
    1.0379    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
M  END
> <Source_Id>
C03194

> <Synonyms>
(R)-1-Aminopropan-2-ol
 (R)-1-Amino-2-propanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-1-Aminopropan-2-ol

> <Canonical_Smiles>
C[C@@H](O)CN

> <MMDid>
2372

> <Molecular_Formula>
C3H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.068414

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   22.6915  -14.7547    0.0000 C   0  0
   23.9018  -15.4565    0.0000 C   0  0  1  0  0  0
   21.4814  -15.4565    0.0000 C   0  0
   25.1185  -14.7547    0.0000 C   0  0
   23.9018  -16.8535    0.0000 O   0  0
   20.2646  -14.7547    0.0000 C   0  0
   25.1185  -13.3514    0.0000 C   0  0
   19.0545  -15.4565    0.0000 C   0  0
   23.9084  -12.6562    0.0000 C   0  0
   17.8442  -14.7547    0.0000 C   0  0
   22.6981  -13.3514    0.0000 C   0  0
   16.6339  -15.4565    0.0000 C   0  0
   21.4878  -12.6562    0.0000 C   0  0
   15.4173  -14.7547    0.0000 C   0  0
   20.2712  -13.3514    0.0000 C   0  0
   14.2007  -15.4565    0.0000 C   0  0
   19.0609  -12.6562    0.0000 C   0  0
   12.9904  -14.7547    0.0000 C   0  0
   17.8442  -13.3514    0.0000 C   0  0
   12.9967  -13.3514    0.0000 O   0  0
   11.7801  -15.4565    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
C03195

> <Synonyms>
(R)-10-Hydroxystearate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-10-Hydroxystearate

> <Canonical_Smiles>
CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O

> <MMDid>
2373

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   19.6441  -14.4208    0.0000 C   0  0  1  0  0  0
   18.4277  -15.1224    0.0000 C   0  0
   20.8542  -15.1224    0.0000 C   0  0
   19.6441  -13.0177    0.0000 O   0  0
   17.2177  -14.4208    0.0000 C   0  0
   20.8542  -16.5891    0.0000 O   0  0
   22.0643  -14.4208    0.0000 O   0  0
   16.0013  -15.1224    0.0000 C   0  0
   16.0013  -16.5891    0.0000 O   0  0
   14.7912  -14.4208    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C03196
HMDB00694

> <Synonyms>
(S)-2-Hydroxyglutarate
L-2-Hydroxyglutaric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-2-Hydroxyglutarate

> <Canonical_Smiles>
O[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
2374

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   17.1995  -15.1465    0.0000 C   0  0  2  0  0  0
   18.4100  -15.8484    0.0000 C   0  0
   15.9827  -15.8484    0.0000 C   0  0
   17.1995  -13.8193    0.0000 O   0  0
   19.6268  -15.1465    0.0000 C   0  0
   20.8309  -15.9247    0.0000 O   0  0
   19.6205  -13.8193    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C03197
HMDB00442

> <Synonyms>
(S)-3-Hydroxybutanoate
(S)-3-Hydroxybutyric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxybutanoate

> <Canonical_Smiles>
C[C@H](O)CC(=O)O

> <MMDid>
2375

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   19.6205  -14.0696    0.0000 C   0  0  1  0  0  0
   18.4163  -14.7676    0.0000 C   0  0
   20.8312  -14.7613    0.0000 C   0  0
   19.6205  -12.8134    0.0000 O   0  0
   18.4163  -16.1769    0.0000 C   0  0
   17.1930  -14.0696    0.0000 C   0  0
   20.8312  -16.2276    0.0000 O   0  0
   22.0352  -14.0568    0.0000 O   0  0
   17.1930  -16.8877    0.0000 C   0  0
   15.9888  -14.7676    0.0000 C   0  0
   15.9888  -16.1769    0.0000 C   0  0
   14.7783  -16.8686    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
 11 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C03198

> <Synonyms>
(S)-4-Hydroxymandelate
 (S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-4-Hydroxymandelate

> <Canonical_Smiles>
O[C@H](C(=O)O)c1ccc(O)cc1

> <MMDid>
2376

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 28 27  0  0  0  0            999 V2000
   24.4488  -15.8012    0.0000 C   0  0
   25.6658  -15.0992    0.0000 C   0  0
   23.2382  -15.1056    0.0000 O   0  0
   24.4488  -17.3383    0.0000 C   0  0
   25.6592  -13.6955    0.0000 O   0  0
   22.0276  -15.8075    0.0000 C   0  0
   23.2382  -18.1103    0.0000 O   0  0
   24.4488  -12.9936    0.0000 C   0  0
   20.8170  -15.1056    0.0000 C   0  0
   22.0276  -17.1412    0.0000 O   0  0
   23.2382  -13.6890    0.0000 C   0  0
   24.4423  -11.6599    0.0000 O   0  0
   19.6063  -15.8075    0.0000 C   0  0
   22.0212  -12.9936    0.0000 C   0  0
   18.3894  -15.1056    0.0000 C   0  0
   20.8106  -13.6890    0.0000 C   0  0
   17.1788  -15.8075    0.0000 C   0  0
   19.6000  -12.9936    0.0000 C   0  0
   15.9683  -15.1056    0.0000 C   0  0
   18.3830  -13.6890    0.0000 C   0  0
   14.7512  -15.8075    0.0000 C   0  0
   17.1724  -12.9936    0.0000 C   0  0
   13.5408  -15.1056    0.0000 C   0  0
   15.9618  -13.6890    0.0000 C   0  0
   12.3236  -15.8075    0.0000 C   0  0
   14.7448  -12.9936    0.0000 C   0  0
   11.1132  -15.1056    0.0000 C   0  0
   13.5342  -13.6890    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
M  END
> <Source_Id>
C03199
12-DIDECANOYLGLYCEROL

> <Synonyms>
1,2-Didecanoylglycerol
 1,2-Didecanoyl-sn-glycerol
1,2-didecanoylglycerol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Didecanoylglycerol

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC

> <MMDid>
2377

> <Molecular_Formula>
C23H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.318875

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    0.2517   -0.8172    0.0000 C   0  0  1  0  0  0
    0.9655   -0.4034    0.0000 C   0  0  2  0  0  0
    0.2517   -1.6414    0.0000 O   0  0
   -0.4655   -0.4034    0.0000 C   0  0  1  0  0  0
    0.9655    0.4207    0.0000 C   0  0  2  0  0  0
    1.6793   -0.8172    0.0000 O   0  0
   -0.7586   -2.0552    0.0000 C   0  0
   -0.4655    0.4207    0.0000 C   0  0  2  0  0  0
   -1.1793   -0.8172    0.0000 O   0  0
    1.6793    0.8310    0.0000 O   0  0
    0.2517    0.8310    0.0000 O   0  0
   -1.4690   -1.6414    0.0000 O   0  0
   -0.7586   -2.8793    0.0000 C   0  0  1  0  0  0
   -1.1793    0.8345    0.0000 C   0  0
    1.6793    1.9517    0.0000 C   0  0
   -2.1862   -2.0552    0.0000 C   0  0  1  0  0  0
   -1.4690   -3.2931    0.0000 C   0  0  2  0  0  0
   -0.0414   -3.2931    0.0000 O   0  0
   -1.8931    0.4207    0.0000 O   0  0
    0.9621    2.3655    0.0000 C   0  0  1  0  0  0
    2.3897    2.3655    0.0000 C   0  0  2  0  0  0
   -2.1862   -2.8793    0.0000 C   0  0  2  0  0  0
   -2.9000   -1.6414    0.0000 C   0  0
   -1.4690   -4.1172    0.0000 O   0  0
    0.9621    3.1897    0.0000 C   0  0  2  0  0  0
    0.2483    1.9517    0.0000 O   0  0
    2.3897    3.1897    0.0000 C   0  0  1  0  0  0
    3.1034    1.9517    0.0000 O   0  0
   -2.9000   -3.2931    0.0000 O   0  0
   -3.6138   -2.0552    0.0000 O   0  0
    1.6793    3.6034    0.0000 O   0  0
    0.2483    3.6034    0.0000 C   0  0
    3.1034    3.6034    0.0000 O   0  0
   -0.4690    3.1897    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  1
  5 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 14 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 16 23  1  1
 17 24  1  1
 20 25  1  0
 20 26  1  6
 21 27  1  0
 21 28  1  6
 22 29  1  6
 23 30  1  0
 25 31  1  0
 25 32  1  1
 27 33  1  1
 32 34  1  0
  8 11  1  0
 17 22  1  0
 27 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 12   1   2   3   4   5   6   8   9  10  11  14  19
M  SBL   1  2   6  14
M  SDI   1  4   -0.3793   -2.2517   -0.3793   -1.4103
M  SDI   1  4    1.2517    1.5379    2.0724    1.5379
M  END
> <Source_Id>
C03200

> <Synonyms>
1,3-beta-D-Oligoglucan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-beta-D-Oligoglucan

> <Canonical_Smiles>
OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2378

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.2568  -14.7570    0.0000 C   0  0
   17.2568  -16.1593    0.0000 C   0  0
   18.4741  -14.0623    0.0000 C   0  0
   16.0392  -14.0431    0.0000 C   0  0
   18.4741  -16.8667    0.0000 C   0  0
   16.0329  -16.8604    0.0000 C   0  0
   19.6724  -14.7570    0.0000 C   0  0
   18.4741  -12.7492    0.0000 O   0  0
   14.8156  -14.7442    0.0000 C   0  0
   19.6724  -16.1593    0.0000 C   0  0
   14.8091  -16.1656    0.0000 C   0  0
   20.8770  -14.0623    0.0000 C   0  0
   22.0754  -14.7570    0.0000 O   0  0
   20.8706  -12.7429    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
  7 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C03203

> <Synonyms>
1-Hydroxy-2-naphthoate
 1-Hydroxy-2-naphthoic acid
 1-Naphthol-2-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxy-2-naphthoate

> <Canonical_Smiles>
OC(=O)c1ccc2ccccc2c1O

> <MMDid>
2379

> <Molecular_Formula>
C11H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.047345

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -3.6276   -0.6172    0.0000 C   0  0
   -3.6276   -1.3966    0.0000 C   0  0
   -2.9690   -0.2448    0.0000 N   0  0
   -4.3207   -0.2138    0.0000 C   0  0
   -2.9759   -1.7759    0.0000 N   0  0
   -4.3414   -1.8069    0.0000 N   0  0
   -2.3207   -0.6172    0.0000 C   0  0
   -5.0207   -0.6034    0.0000 N   0  0
   -4.3138    0.6172    0.0000 O   0  0
   -2.3207   -1.3966    0.0000 C   0  0
   -5.0172   -1.3862    0.0000 C   0  0
   -1.6586   -0.2655    0.0000 C   0  0
   -5.7586   -1.8035    0.0000 N   0  0
   -1.1103   -0.5897    0.0000 N   0  0
   -0.2586   -0.2517    0.0000 C   0  0
   -1.1207   -1.3690    0.0000 C   0  0
   -0.2552    0.6103    0.0000 C   0  0
    0.4276   -0.6448    0.0000 C   0  0
   -0.5621   -1.7276    0.0000 O   0  0
    0.4448    0.9483    0.0000 C   0  0
    1.1310   -0.2310    0.0000 C   0  0
    1.1276    0.5655    0.0000 C   0  0
    1.9103    1.0035    0.0000 C   0  0
    2.6690    0.5552    0.0000 N   0  0
    1.9069    1.7724    0.0000 O   0  0
    3.6310    1.0552    0.0000 C   0  0  1  0  0  0
    4.3759    0.6241    0.0000 C   0  0
    3.6276    1.9035    0.0000 C   0  0
    5.0483    1.1310    0.0000 C   0  0
    2.8966    2.3138    0.0000 O   0  0
    4.3517    2.3207    0.0000 O   0  0
    5.7552    0.6414    0.0000 C   0  0
    6.5172    1.0000    0.0000 O   0  0
    5.7552   -0.1276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
  7 10  1  0
  8 11  1  0
 21 22  1  0
M  END
> <Source_Id>
C03204
HMDB06485

> <Synonyms>
10-Formyldihydrofolate
10-formyldihydrofolate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
10-Formyldihydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
2380

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.150248

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.8793   -0.1724    0.0000 C   0  0  1  0  0  0
    0.1621   -0.5759    0.0000 C   0  0  1  0  0  0
    0.8897    0.6552    0.0000 C   0  0  1  0  0  0
    1.6621   -0.4379    0.0000 C   0  0
   -0.5517   -0.1586    0.0000 C   0  0  1  0  0  0
    0.1621   -1.4034    0.0000 C   0  0
    1.6793    0.9034    0.0000 C   0  0  2  0  0  0
    0.1759    1.0759    0.0000 C   0  0
    1.1000    1.4552    0.0000 C   0  0
    2.1552    0.2276    0.0000 C   0  0
   -1.2690   -0.5690    0.0000 C   0  0  2  0  0  0
   -0.5448    0.6655    0.0000 C   0  0
   -0.5586   -1.8172    0.0000 C   0  0
    1.9448    1.6828    0.0000 C   0  0
   -1.2724   -1.4000    0.0000 C   0  0
   -1.9862   -0.1586    0.0000 C   0  0
   -1.2793    0.2552    0.0000 C   0  0
    2.7552    1.8448    0.0000 C   0  0
    1.4034    2.3034    0.0000 O   0  0
   -1.9862   -1.8172    0.0000 C   0  0
   -2.7034   -0.5690    0.0000 C   0  0
    3.3000    1.2241    0.0000 O   0  0
   -2.7034   -1.4000    0.0000 C   0  0
   -3.4207   -1.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  2  0
 15 20  2  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C03205
HMDB00016
LMST02030087
C03205
M_11docrtstrn_m
M_11docrtstrn_r

> <Synonyms>
11-Deoxycorticosterone
 Deoxycorticosterone
 Cortexone
 21-Hydroxy-4-pregnene-3,20-dione
 Desoxycortone
 DOC
Deoxycorticosterone
LMST02030087
11-Deoxycorticosterone
11-Deoxycorticosterone
11-Deoxycorticosterone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11-Deoxycorticosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <MMDid>
2381

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   19.6038  -14.4481    0.0000 C   0  0  1  0  0  0
   19.6226  -15.8564    0.0000 C   0  0  2  0  0  0
   18.3777  -13.7501    0.0000 C   0  0
   20.8173  -13.7125    0.0000 C   0  0  1  0  0  0
   18.4091  -16.5606    0.0000 C   0  0
   20.8676  -16.5481    0.0000 C   0  0
   19.6226  -17.1509    0.0000 O   0  0
   17.1769  -14.4732    0.0000 C   0  0
   22.0623  -14.4041    0.0000 C   0  0
   20.8173  -12.4055    0.0000 N   0  0
   17.1831  -15.8690    0.0000 C   0  0
   18.4155  -17.9315    0.0000 O   0  0
   22.0236  -15.8313    0.0000 C   0  0
   21.5165  -17.8489    0.0000 O   0  0
   15.9632  -13.7752    0.0000 C   0  0  2  0  0  0
   23.2318  -13.6999    0.0000 O   0  0
   21.9994  -11.6501    0.0000 C   0  0
   19.6290  -11.6565    0.0000 C   0  0
   15.9758  -16.5544    0.0000 C   0  0
   23.2883  -16.4977    0.0000 C   0  0
   14.7687  -14.4794    0.0000 C   0  0
   15.1011  -13.1218    0.0000 C   0  0
   16.7790  -12.3614    0.0000 O   0  0
   14.7687  -15.8628    0.0000 C   0  0
   15.9758  -17.9251    0.0000 O   0  0
   23.3009  -17.8622    0.0000 N   0  0
   24.4578  -15.7935    0.0000 O   0  0
   13.5678  -13.7942    0.0000 C   0  0
   13.5678  -16.5606    0.0000 C   0  0
   12.3857  -14.4794    0.0000 C   0  0
   12.3857  -15.8628    0.0000 C   0  0
   13.5615  -17.9315    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  1  6
 15 23  1  1
 19 24  1  0
 19 25  2  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 24 29  1  0
 28 30  2  0
 29 31  2  0
 29 32  1  0
  8 11  2  0
  9 13  2  0
 21 24  2  0
 30 31  1  0
M  END
> <Source_Id>
C03206

> <Synonyms>
12-Dehydrotetracycline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-Dehydrotetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
2382

> <Molecular_Formula>
C22H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.137618

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.4167  -15.4404    0.0000 C   0  0  1  0  0  0
   19.5875  -16.1161    0.0000 C   0  0  2  0  0  0
   17.2519  -16.1218    0.0000 C   0  0  2  0  0  0
   18.4400  -14.0541    0.0000 C   0  0
   20.7641  -15.4288    0.0000 C   0  0  1  0  0  0
   19.6050  -17.4558    0.0000 C   0  0
   17.2519  -17.4674    0.0000 C   0  0
   16.0928  -15.4578    0.0000 C   0  0
   17.2460  -14.4617    0.0000 C   0  0
   19.5817  -13.3901    0.0000 C   0  0
   20.7699  -14.0658    0.0000 C   0  0  2  0  0  0
   23.1173  -15.3704    0.0000 C   0  0
   18.4284  -18.1372    0.0000 C   0  0
   16.0928  -18.1431    0.0000 C   0  0
   14.9337  -16.1218    0.0000 C   0  0
   21.9523  -13.3842    0.0000 C   0  0
   20.8051  -12.5340    0.0000 C   0  0
   23.1230  -14.0775    0.0000 C   0  0
   14.9337  -17.4674    0.0000 C   0  0
   21.9582  -12.0621    0.0000 C   0  0
   13.7862  -18.1255    0.0000 O   0  0
   20.8048  -11.3981    0.0000 C   0  0
   23.1056  -11.4039    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  2  0
M  END
> <Source_Id>
C03207
HMDB00995

> <Synonyms>
16-Dehydroprogesterone
 16,17-Didehydroprogesterone
16-Dehydroprogesterone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
16-Dehydroprogesterone

> <Canonical_Smiles>
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2383

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.8135  -14.4237    0.0000 C   0  0
   19.0193  -15.1163    0.0000 C   0  0
   16.5886  -15.1356    0.0000 C   0  0
   17.8135  -13.0128    0.0000 C   0  0
   20.2250  -14.4237    0.0000 C   0  0
   19.0256  -16.5144    0.0000 C   0  0
   15.3829  -14.4237    0.0000 C   0  0
   16.5821  -16.5337    0.0000 O   0  0
   16.5886  -12.3137    0.0000 C   0  0
   21.4371  -15.1100    0.0000 C   0  0
   20.2185  -13.1020    0.0000 O   0  0
   20.2314  -17.2198    0.0000 C   0  0
   15.3829  -13.0128    0.0000 C   0  0
   21.4371  -16.5080    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  2  0
  9 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C03209

> <Synonyms>
2,2'-Dihydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2'-Dihydroxybiphenyl

> <Canonical_Smiles>
Oc1ccccc1c2ccccc2O

> <MMDid>
2384

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    5.7775  -11.8768    0.0000 C   0  0
    6.5000  -12.2867    0.0000 C   0  0
    5.0625  -12.2867    0.0000 N   0  0
    5.7775  -11.0418    0.0000 C   0  0
    6.5000  -13.1177    0.0000 O   0  0
    7.2191  -11.8768    0.0000 O   0  0
    4.3434  -11.8768    0.0000 C   0  0
    3.6250  -12.2867    0.0000 C   0  0
    4.3434  -11.0418    0.0000 C   0  0
    2.9059  -11.8768    0.0000 O   0  0
    3.6250  -13.1177    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C03210

> <Synonyms>
2,2'-Iminodipropanoate
 Alanopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2'-Iminodipropanoate

> <Canonical_Smiles>
CC(NC(C)C(=O)O)C(=O)O

> <MMDid>
2385

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   17.7918  -14.7967    0.0000 C   0  0
   17.7918  -13.3936    0.0000 C   0  0
   19.0164  -15.4984    0.0000 C   0  0
   16.5737  -15.5047    0.0000 N   0  0
   19.0036  -12.6793    0.0000 N   0  0
   16.5737  -12.6985    0.0000 N   0  0
   20.2090  -14.7839    0.0000 N   0  0
   19.0292  -16.8888    0.0000 O   0  0
   15.3746  -14.7967    0.0000 C   0  0
   20.2283  -13.3873    0.0000 C   0  0
   15.3746  -13.3936    0.0000 C   0  0
   21.4399  -12.6985    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
 10 12  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C03212
24-DIHYDROXYPTERIDINE

> <Synonyms>
2,4-Dihydroxypteridine
 Lumazine
 Pteridine-2,4-dione
 2,4(3H,8H)-Pteridinedione
2,4-dihydroxypteridine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4-Dihydroxypteridine

> <Canonical_Smiles>
Oc1nc(O)c2nccnc2n1

> <MMDid>
2386

> <Molecular_Formula>
C6H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.033426

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   18.4100  -15.1513    0.0000 C   0  0
   17.1999  -14.4562    0.0000 C   0  0
   19.6201  -14.4562    0.0000 C   0  0
   18.4100  -16.5544    0.0000 N   0  0
   15.9835  -15.1513    0.0000 C   0  0
   17.1999  -13.1932    0.0000 O   0  0
   20.8301  -15.1579    0.0000 O   0  0
   19.6201  -13.1932    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C03214
AMINO-OXOBUT
DB03915

> <Synonyms>
2-Amino-3-oxobutanoate
 2-Amino-acetoacetate
2-amino-3-oxobutanoate
2-Amino-3-Ketobutyric Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-Amino-3-oxobutanoate

> <Canonical_Smiles>
CC(=O)C(N)C(=O)O

> <MMDid>
2387

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   -0.5966    0.2069    0.0000 C   0  0  1  0  0  0
    0.1207    0.6207    0.0000 C   0  0  1  0  0  0
   -0.1897   -0.5000    0.0000 C   0  0
   -1.3103    0.6207    0.0000 C   0  0
   -1.2276   -0.5034    0.0000 O   0  0
    0.8345    0.2069    0.0000 C   0  0  1  0  0  0
    0.1207    1.4448    0.0000 O   0  0
    0.2345   -1.2966    0.0000 O   0  0
   -0.6069   -1.2138    0.0000 O   0  0
   -2.0241    0.2069    0.0000 O   0  0
    1.5483    0.6207    0.0000 C   0  0
    0.8345   -0.6172    0.0000 O   0  0
    2.2621    0.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  2  0
  4 10  1  0
  6 11  1  0
  6 12  1  1
 11 13  1  0
M  END
> <Source_Id>
C03215

> <Synonyms>
2-Carboxy-D-arabinitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Carboxy-D-arabinitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(=O)O

> <MMDid>
2388

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   17.8644  -15.1177    0.0000 C   0  0
   16.6538  -14.4223    0.0000 C   0  0
   19.0814  -14.4223    0.0000 C   0  0
   17.8644  -16.5215    0.0000 O   0  0
   15.4431  -15.1177    0.0000 C   0  0
   16.6538  -13.0185    0.0000 O   0  0
   20.2920  -15.1177    0.0000 C   0  0
   14.2325  -14.4158    0.0000 O   0  0
   15.4431  -16.5215    0.0000 O   0  0
   21.5025  -14.4223    0.0000 C   0  0
   22.7131  -15.1242    0.0000 O   0  0
   21.5025  -13.0185    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C03217

> <Synonyms>
2-Hydroxy-3-oxoadipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-oxoadipate

> <Canonical_Smiles>
OC(C(=O)O)C(=O)CCC(=O)O

> <MMDid>
2389

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   21.0253  -14.2830    0.0000 N   0  0
   19.7363  -13.8761    0.0000 C   0  0
   20.1557  -16.7008    0.0000 C   0  0  2  0  0  0
   21.8148  -13.2037    0.0000 C   0  0
   19.7363  -12.5191    0.0000 C   0  0
   18.5646  -14.5606    0.0000 N   0  0
   19.0641  -15.9174    0.0000 O   0  0
   19.7425  -17.9836    0.0000 C   0  0  1  0  0  0
   21.0316  -12.1059    0.0000 N   0  0
   18.5646  -11.8469    0.0000 C   0  0
   17.3987  -13.8761    0.0000 C   0  0
   17.9847  -16.7008    0.0000 C   0  0  1  0  0  0
   18.3918  -17.9836    0.0000 C   0  0  1  0  0  0
   20.5320  -18.9991    0.0000 O   0  0
   17.3987  -12.5191    0.0000 N   0  0
   18.5583  -10.5085    0.0000 N   0  0
   16.2331  -14.5421    0.0000 N   0  0
   16.7080  -16.2814    0.0000 C   0  0
   17.5962  -18.9930    0.0000 O   0  0
   15.0736  -13.8637    0.0000 C   0  0
   15.7089  -17.1757    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 17 20  1  0
 18 21  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03218

> <Synonyms>
2-Methylaminoadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylaminoadenosine

> <Canonical_Smiles>
CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

> <MMDid>
2390

> <Molecular_Formula>
C11H16N6O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.123304

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   18.3001  -15.8332    0.0000 C   0  0
   17.1096  -15.1466    0.0000 C   0  0
   19.4843  -15.1466    0.0000 N   0  0
   15.9254  -15.8332    0.0000 C   0  0
   17.1096  -13.7799    0.0000 C   0  0
   20.8512  -15.8142    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
M  END
> <Source_Id>
C03219

> <Synonyms>
2-Methylpropanal oxime
 Isobutyraldehyde oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylpropanal oxime

> <Canonical_Smiles>
CC(C)\C=N\O

> <MMDid>
2391

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   17.8062  -14.0804    0.0000 C   0  0
   19.0217  -14.7813    0.0000 C   0  0
   16.5970  -14.7813    0.0000 C   0  0
   17.8062  -12.6781    0.0000 C   0  0
   20.2309  -14.0804    0.0000 C   0  0
   15.3878  -14.0804    0.0000 C   0  0
   21.4401  -14.7813    0.0000 C   0  0
   14.1723  -14.7813    0.0000 C   0  0
   21.4465  -16.1770    0.0000 C   0  0
   12.9631  -14.0804    0.0000 C   0  0
   22.6620  -16.8781    0.0000 C   0  0
   20.2373  -16.8781    0.0000 C   0  0
   11.7475  -14.7813    0.0000 C   0  0
   12.9631  -12.6781    0.0000 C   0  0
   23.8712  -16.1770    0.0000 C   0  0
   25.0867  -16.8781    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C03220

> <Synonyms>
2-cis,6-trans-Farnesol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-cis,6-trans-Farnesol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C/CO)\C)\C)C

> <MMDid>
2392

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 61 63  0  0  1  0            999 V2000
   -0.5759    1.6379    0.0000 N   0  0
   -1.0586    1.5103    0.0000 C   0  0  1  0  0  0
   -0.1828    1.3276    0.0000 C   0  0
   -0.3931    2.1069    0.0000 C   0  0
   -1.2103    1.0448    0.0000 C   0  0  1  0  0  0
   -1.4621    1.8069    0.0000 O   0  0
    0.2414    1.6000    0.0000 C   0  0
   -0.1552    0.8276    0.0000 N   0  0
    0.1069    2.0828    0.0000 N   0  0
   -1.7172    1.0448    0.0000 C   0  0  1  0  0  0
   -0.9103    0.6414    0.0000 O   0  0
   -1.8690    1.5172    0.0000 C   0  0  1  0  0  0
    0.6897    1.3793    0.0000 C   0  0
    0.2966    0.6000    0.0000 C   0  0
   -1.9655    0.6897    0.0000 O   0  0
   -2.3379    1.6655    0.0000 C   0  0
    0.7172    0.8759    0.0000 N   0  0
    1.1207    1.6276    0.0000 N   0  0
   -2.4931    0.6931    0.0000 P   0  0
   -3.0103    1.3414    0.0000 O   0  0
   -2.9828    0.6793    0.0000 O   0  0
   -2.4966    0.1931    0.0000 O   0  0
   -2.5345    1.2345    0.0000 O   0  0
   -3.8448    0.9862    0.0000 P   0  0
   -3.8448   -0.0207    0.0000 O   0  0
   -3.8517    1.4759    0.0000 O   0  0
   -4.3448    0.9931    0.0000 O   0  0
   -3.8483   -1.0483    0.0000 P   0  0
   -3.3069   -1.0483    0.0000 O   0  0
   -3.8483   -1.5897    0.0000 O   0  0
   -4.3414   -1.0483    0.0000 O   0  0
   -2.8414   -0.7759    0.0000 C   0  0
   -2.3724   -1.0448    0.0000 C   0  0
   -1.9035   -0.7724    0.0000 C   0  0
   -2.3724   -1.5862    0.0000 C   0  0
   -2.3759   -0.5034    0.0000 C   0  0
   -1.4690   -1.0241    0.0000 C   0  0
   -1.9069   -0.2310    0.0000 O   0  0
   -1.0035   -0.7517    0.0000 N   0  0
   -1.4724   -1.5655    0.0000 O   0  0
   -0.5379   -1.0207    0.0000 C   0  0
   -0.0690   -0.7483    0.0000 C   0  0
    0.3966   -1.0172    0.0000 C   0  0
    0.8655   -0.7448    0.0000 N   0  0
    0.3931   -1.5586    0.0000 O   0  0
    1.3345   -1.0138    0.0000 C   0  0
    1.8000   -0.7414    0.0000 C   0  0
    2.2655   -1.0138    0.0000 S   0  0
    2.7345   -0.7379    0.0000 C   0  0
    3.2000   -1.0103    0.0000 C   0  0
    2.7310   -0.1931    0.0000 O   0  0
    3.6724   -0.7379    0.0000 C   0  0
    4.1448   -1.0103    0.0000 C   0  0
    4.6207   -0.7379    0.0000 C   0  0
    5.0931   -1.0138    0.0000 C   0  0
    5.5655   -0.7414    0.0000 C   0  0
    6.0379   -1.0138    0.0000 C   0  0
    6.5103   -0.7414    0.0000 C   0  0
    6.9828   -1.0172    0.0000 C   0  0
    7.4586   -0.7448    0.0000 C   0  0
    7.9310   -1.0172    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C03221

> <Synonyms>
2-trans-Dodecenoyl-CoA
 (2E)-Dodec-2-enoyl-CoA
 (2E)-Dodecenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-trans-Dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2393

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   18.4326  -14.3948    0.0000 C   0  0
   17.2074  -13.6957    0.0000 C   0  0
   18.4326  -15.8063    0.0000 C   0  0
   19.6386  -13.6892    0.0000 C   0  0
   16.0013  -14.3948    0.0000 C   0  0
   17.2074  -12.2271    0.0000 C   0  0
   17.2074  -16.5182    0.0000 C   0  0
   19.6452  -16.4991    0.0000 O   0  0
   20.8447  -14.3885    0.0000 O   0  0
   19.7023  -12.4371    0.0000 O   0  0
   16.0013  -15.8063    0.0000 C   0  0
   18.4134  -11.5343    0.0000 O   0  0
   15.9950  -11.5408    0.0000 O   0  0
   17.2074  -17.9103    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 11  2  0
M  END
> <Source_Id>
C03223

> <Synonyms>
3,4-Dihydroxyphthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxyphthalate

> <Canonical_Smiles>
OC(=O)c1ccc(O)c(O)c1C(=O)O

> <MMDid>
2394

> <Molecular_Formula>
C8H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.01644

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   17.8546  -13.8204    0.0000 C   0  0
   17.8546  -15.2258    0.0000 C   0  0
   16.6425  -13.1176    0.0000 C   0  0
   19.0668  -13.1176    0.0000 C   0  0
   16.6425  -15.9350    0.0000 C   0  0
   15.4304  -13.8204    0.0000 C   0  0
   20.1370  -14.0397    0.0000 C   0  0  1  0  0  0
   15.4304  -15.2195    0.0000 C   0  0
   16.6683  -17.2891    0.0000 Br  0  0
   14.2184  -13.1176    0.0000 Br  0  0
   21.4587  -13.5689    0.0000 C   0  0
   20.1433  -15.4902    0.0000 N   0  0
   14.2184  -15.9350    0.0000 O   0  0
   22.5934  -14.3942    0.0000 O   0  0
   21.4974  -12.2214    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  1
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  2  0
M  END
> <Source_Id>
C03224

> <Synonyms>
3,5-Dibromo-L-tyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dibromo-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

> <MMDid>
2395

> <Molecular_Formula>
C9H9Br2NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.8949192

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   17.5175  -15.6677    0.0000 C   0  0
   16.3882  -14.9974    0.0000 C   0  0
   18.6590  -15.0033    0.0000 C   0  0
   17.4716  -16.9360    0.0000 N   0  3
   16.3882  -13.6868    0.0000 C   0  0
   15.2468  -15.6677    0.0000 O   0  0
   18.6590  -13.6868    0.0000 C   0  0
   18.7339  -18.1981    0.0000 O   0  0
   16.2155  -18.1981    0.0000 O   0  5
   17.5175  -13.0284    0.0000 C   0  0
   15.2468  -13.0284    0.0000 N   0  3
   19.7884  -13.0284    0.0000 C   0  0
   13.7610  -13.8378    0.0000 O   0  0
   15.2287  -11.3616    0.0000 O   0  5
   20.7970  -13.8921    0.0000 C   0  0  1  0  0  0
   22.0289  -13.4512    0.0000 C   0  0
   20.7970  -15.2510    0.0000 N   0  0
   23.0919  -14.2243    0.0000 O   0  0
   22.0652  -12.1890    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  1  0
 16 19  2  0
  7 10  2  0
M  CHG  4   4   1   9  -1  11   1  14  -1
M  END
> <Source_Id>
C03225

> <Synonyms>
3,5-Dinitro-L-tyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dinitro-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

> <MMDid>
2396

> <Molecular_Formula>
C9H9N3O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.044052

$$$$

  SciTegic01210910582D

 57 57  0  0  0  0            999 V2000
   15.3547  -21.6356    0.0000 C   0  0
   16.5726  -20.9295    0.0000 C   0  0
   17.7905  -21.6356    0.0000 C   0  0
   19.0081  -20.9295    0.0000 C   0  0
   17.7905  -23.0407    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
    9.2698  -20.9300    0.0000 C   0  0
    8.0676  -21.6224    0.0000 C   0  0
    9.2667  -19.5389    0.0000 C   0  0
    6.8922  -20.9236    0.0000 C   0  0
    8.0619  -22.9837    0.0000 O   0  0
    8.0676  -18.8519    0.0000 C   0  0
    6.8922  -19.5389    0.0000 C   0  0
    5.6992  -21.5933    0.0000 O   0  0
    8.0619  -17.4847    0.0000 O   0  0
    5.6992  -18.8519    0.0000 O   0  0
    4.5248  -20.9061    0.0000 C   0  0
   10.4608  -18.8448    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
   10.4897  -21.6428    0.0000 C   0  0
   11.7077  -20.9366    0.0000 C   0  0
   12.9254  -21.6428    0.0000 C   0  0
   14.1432  -20.9366    0.0000 C   0  0
   12.9254  -23.0478    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 16 17  1  0
 13 22  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  9  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  6 26  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 23 31  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 28 36  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 33 41  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 38 46  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 43 51  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 48 56  1  0
 11 53  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   6   7   8   9  10  23  24  25  26  27  28  29  30  31  32
M  SAL   1 15  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
M  SAL   1 10  48  49  50  51  52  53  54  55  56  57
M  SBL   1  2  21  57
M  SPA   1  5   6   7   8   9  10
M  SMT   1 8
M  SDI   1  4   10.0100  -22.5400   10.0100  -20.4400
M  SDI   1  4   14.7700  -20.4400   14.7700  -22.5400
M  END
> <Source_Id>
C03226

> <Synonyms>
3-Demethylubiquinone-9

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Demethylubiquinone-9

> <Canonical_Smiles>
COC1=C(O)C(=O)C(=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O)C

> <MMDid>
2397

> <Molecular_Formula>
C53H80O4

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.60566

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   20.0361  -14.6174    0.0000 C   0  0
   20.0361  -15.9993    0.0000 C   0  0
   18.8551  -13.9265    0.0000 C   0  0
   21.2358  -13.9327    0.0000 C   0  0
   21.2358  -16.6966    0.0000 C   0  0
   18.8551  -16.6777    0.0000 N   0  0
   17.6742  -14.6112    0.0000 C   0  0
   18.8613  -12.5634    0.0000 O   0  0
   22.4230  -14.6174    0.0000 C   0  0
   22.4230  -15.9993    0.0000 C   0  0
   21.2420  -18.0598    0.0000 O   0  0
   16.4932  -14.1023    0.0000 C   0  0  1  0  0  0
   15.8086  -12.7393    0.0000 C   0  0
   15.1554  -15.2393    0.0000 N   0  0
   14.4455  -12.7455    0.0000 O   0  0
   16.4996  -11.5584    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  6
 13 15  1  0
 13 16  2  0
  9 10  1  0
M  END
> <Source_Id>
C03227
C03227
M_hLkynr_c

> <Synonyms>
3-Hydroxy-L-kynurenine
3-Hydroxy-L-kynurenine
3-Hydroxy-L-kynurenine

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-L-kynurenine

> <Canonical_Smiles>
N[C@@H](CC(=O)c1cccc(O)c1N)C(=O)O

> <MMDid>
2398

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   19.0451  -14.7289    0.0000 C   0  0
   19.0451  -16.1366    0.0000 C   0  0
   17.8229  -14.0313    0.0000 C   0  0
   17.8229  -16.8470    0.0000 C   0  0
   20.2481  -16.8277    0.0000 O   0  0
   16.6198  -14.7289    0.0000 C   0  0
   17.8164  -12.6429    0.0000 O   0  0
   16.6198  -16.1366    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  8  1  0
M  END
> <Source_Id>
C03228
3-HYDROXYCYCLOHEXANONE

> <Synonyms>
3-Hydroxycyclohexanone
3-hydroxycyclohexanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxycyclohexanone

> <Canonical_Smiles>
OC1CCCC(=O)C1

> <MMDid>
2399

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   17.3592  -15.2571    0.0000 C   0  0
   19.6728  -15.2571    0.0000 C   0  0
   17.3592  -16.5930    0.0000 C   0  0
   16.1993  -14.5953    0.0000 C   0  0
   19.6728  -16.5930    0.0000 C   0  0
   20.6079  -14.3159    0.0000 C   0  0
   18.5190  -17.2611    0.0000 N   0  0
   16.1993  -17.2671    0.0000 C   0  0
   15.0578  -15.2571    0.0000 C   0  0
   20.5957  -12.9983    0.0000 C   0  0
   21.7555  -14.9718    0.0000 O   0  0
   15.0578  -16.5930    0.0000 C   0  0
   19.4481  -12.3485    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  1  0
  8 12  2  0
 10 13  2  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C03230
3-INDOLYLGLYCOLALDEHYDE

> <Synonyms>
3-Indoleglycolaldehyde
indole-3-glycol aldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Indoleglycolaldehyde

> <Canonical_Smiles>
OC(C=O)c1c[nH]c2ccccc12

> <MMDid>
2400

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
   10.4310   -3.9639    0.0000 N   0  0
    9.7023   -4.1607    0.0000 C   0  0  2  0  0  0
   11.0273   -4.4339    0.0000 C   0  0
   10.7085   -3.2559    0.0000 C   0  0
    9.0846   -3.7079    0.0000 O   0  0
    9.4704   -4.8686    0.0000 C   0  0  1  0  0  0
   11.6725   -4.0198    0.0000 C   0  0
   11.0694   -5.1909    0.0000 N   0  0
   11.4655   -3.2911    0.0000 N   0  0
    8.4711   -4.1461    0.0000 C   0  0  1  0  0  0
    8.7065   -4.8686    0.0000 C   0  0  1  0  0  0
    9.9266   -5.4753    0.0000 O   0  0
   12.3454   -4.3600    0.0000 C   0  0
   11.7533   -5.5422    0.0000 C   0  0
    7.7630   -3.9253    0.0000 C   0  0
    8.3276   -5.4049    0.0000 O   0  0
   12.3917   -5.1212    0.0000 N   0  0
   13.0052   -3.9819    0.0000 N   0  0
    6.7389   -4.4167    0.0000 O   0  0
    7.5242   -5.4014    0.0000 P   0  0
    5.4767   -4.9564    0.0000 P   0  0
    6.7845   -5.4194    0.0000 O   0  0
    7.5208   -6.1592    0.0000 O   0  0
    7.4650   -4.5775    0.0000 O   0  0
    5.4767   -6.4815    0.0000 O   0  0
    5.4664   -4.2165    0.0000 O   0  0
    4.7232   -4.9460    0.0000 O   0  0
    5.4733   -8.0384    0.0000 P   0  0
    6.2939   -8.0384    0.0000 O   0  0
    5.4698   -8.8555    0.0000 O   0  0
    4.7266   -8.0384    0.0000 O   0  0
    6.9984   -7.6208    0.0000 C   0  0
    7.7107   -8.0315    0.0000 C   0  0
    8.4186   -7.6174    0.0000 C   0  0
    7.7107   -8.8520    0.0000 C   0  0
    7.7072   -7.2143    0.0000 C   0  0
    9.0777   -7.9997    0.0000 C   0  0
    8.4152   -6.7969    0.0000 O   0  0
    9.7823   -7.5863    0.0000 N   0  0
    9.0742   -8.8168    0.0000 O   0  0
   10.4945   -7.9962    0.0000 C   0  0
   11.1991   -7.5788    0.0000 C   0  0
   11.9038   -7.9893    0.0000 C   0  0
   12.6160   -7.5753    0.0000 N   0  0
   11.9003   -8.8099    0.0000 O   0  0
   13.3275   -7.9859    0.0000 C   0  0
   14.0320   -7.5719    0.0000 C   0  0
   14.7408   -7.9824    0.0000 S   0  0
   15.4454   -7.5684    0.0000 C   0  0
   16.1500   -7.9790    0.0000 C   0  0
   15.4419   -6.7478    0.0000 O   0  0
   16.8725   -7.5650    0.0000 C   0  0
   17.5840   -7.9824    0.0000 C   0  0
   16.8725   -6.7375    0.0000 C   0  0
   18.3020   -7.5565    0.0000 C   0  0
   19.0179   -7.9646    0.0000 O   0  0
   18.2981   -6.7280    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03231

> <Synonyms>
3-Methylglutaconyl-CoA
 trans-3-Methylglutaconyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylglutaconyl-CoA

> <Canonical_Smiles>
C\C(=C/C(=O)O)\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2401

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   15.9969  -15.0966    0.0000 P   0  0
   17.3933  -15.1030    0.0000 O   0  0
   14.6641  -15.0966    0.0000 O   0  0
   15.9969  -13.6938    0.0000 O   0  0
   16.0604  -16.4930    0.0000 O   0  0
   18.6030  -14.4017    0.0000 C   0  0
   19.8193  -15.1030    0.0000 C   0  0
   21.0289  -14.4017    0.0000 C   0  0
   19.8193  -16.5059    0.0000 O   0  0
   22.2388  -15.1095    0.0000 O   0  0
   21.0226  -13.0052    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C03232
HMDB01024
3-P-HYDROXYPYRUVATE

> <Synonyms>
3-Phosphonooxypyruvate
 3-Phosphonooxypyruvic acid
 3-Phosphohydroxypyruvate
 3-Phosphohydroxypyruvic acid
Phosphohydroxypyruvic acid
3-phospho-hydroxypyruvate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Phosphonooxypyruvate

> <Canonical_Smiles>
OC(=O)C(=O)COP(=O)(O)O

> <MMDid>
2402

> <Molecular_Formula>
C3H5O7P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.977292

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.4241   -0.0241    0.0000 C   0  0
   -0.2345    0.3517    0.0000 C   0  0
    0.4241   -0.7828    0.0000 C   0  0
    1.0724    0.3552    0.0000 C   0  0
   -0.8828   -0.0241    0.0000 C   0  0
   -0.2345    1.1035    0.0000 C   0  0
   -0.2345   -1.1655    0.0000 C   0  0
    1.7207   -0.0207    0.0000 O   0  0
    1.0690    1.1035    0.0000 O   0  0
   -0.8828   -0.7828    0.0000 C   0  0
    0.4138    1.4759    0.0000 O   0  0
   -0.8862    1.4724    0.0000 O   0  0
   -0.2345   -1.9138    0.0000 O   0  0
   -1.5345   -1.1517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
  7 10  2  0
M  END
> <Source_Id>
C03233

> <Synonyms>
4,5-Dihydroxyphthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Dihydroxyphthalate

> <Canonical_Smiles>
OC(=O)c1cc(O)c(O)cc1C(=O)O

> <MMDid>
2403

> <Molecular_Formula>
C8H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.01644

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2138    0.1241    0.0000 C   0  0
   -0.2138   -0.6310    0.0000 C   0  0
   -0.8724    0.5000    0.0000 C   0  0
    0.4345    0.5034    0.0000 O   0  0
   -0.8724   -1.0172    0.0000 C   0  0
   -1.5207    0.1241    0.0000 C   0  0
    1.0862    0.1276    0.0000 C   0  0
   -1.5207   -0.6310    0.0000 C   0  0
    1.7345    0.5069    0.0000 C   0  0
   -2.1724   -1.0035    0.0000 O   0  0
    2.3828    0.1310    0.0000 O   0  0
    1.7448    1.2655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
  6  8  1  0
M  END
> <Source_Id>
C03235

> <Synonyms>
4-Hydroxypheoxyacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxypheoxyacetate

> <Canonical_Smiles>
OC(=O)COc1ccc(O)cc1

> <MMDid>
2404

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.2103    2.0103    0.0000 N   0  0
   -0.4172    1.8414    0.0000 C   0  0  1  0  0  0
    0.7241    1.6069    0.0000 C   0  0
    0.4483    2.6207    0.0000 C   0  0
   -0.6138    1.2345    0.0000 C   0  0  1  0  0  0
   -0.9448    2.2276    0.0000 O   0  0
    1.2759    1.9586    0.0000 C   0  0
    0.7586    0.9517    0.0000 N   0  0
    1.1000    2.5897    0.0000 N   0  0
   -1.2759    1.2345    0.0000 C   0  0  1  0  0  0
   -0.2276    0.7103    0.0000 O   0  0
   -1.4759    1.8517    0.0000 C   0  0  1  0  0  0
    1.8586    1.6690    0.0000 C   0  0
    1.3448    0.6552    0.0000 C   0  0
   -1.6000    0.7724    0.0000 O   0  0
   -2.0862    2.0414    0.0000 C   0  0
    1.8931    1.0172    0.0000 N   0  0
    2.4207    1.9966    0.0000 N   0  0
   -2.2862    0.7759    0.0000 P   0  0
   -2.9621    1.6241    0.0000 O   0  0
   -2.9241    0.7586    0.0000 O   0  0
   -2.2931    0.1241    0.0000 O   0  0
   -2.3414    1.4828    0.0000 O   0  0
   -4.0483    1.1586    0.0000 P   0  0
   -4.0517   -0.1517    0.0000 O   0  0
   -4.0586    1.7966    0.0000 O   0  0
   -4.7000    1.1655    0.0000 O   0  0
   -4.0517   -1.4897    0.0000 P   0  0
   -3.3483   -1.4897    0.0000 O   0  0
   -4.0552   -2.1966    0.0000 O   0  0
   -4.6966   -1.4897    0.0000 O   0  0
   -2.7414   -1.1345    0.0000 C   0  0
   -2.1310   -1.4862    0.0000 C   0  0
   -1.5207   -1.1310    0.0000 C   0  0
   -2.1310   -2.1931    0.0000 C   0  0
   -2.1345   -0.7828    0.0000 C   0  0
   -0.9517   -1.4586    0.0000 C   0  0
   -1.5241   -0.4276    0.0000 O   0  0
   -0.3448   -1.1035    0.0000 N   0  0
   -0.9586   -2.1621    0.0000 O   0  0
    0.2621   -1.4552    0.0000 C   0  0
    0.8690   -1.1000    0.0000 C   0  0
    1.4759   -1.4517    0.0000 C   0  0
    2.0862   -1.0966    0.0000 N   0  0
    1.4724   -2.1552    0.0000 O   0  0
    2.7000   -1.4483    0.0000 C   0  0
    3.3069   -1.0931    0.0000 C   0  0
    3.9138   -1.4448    0.0000 S   0  0
    4.5207   -1.0897    0.0000 C   0  0
    5.1276   -1.4414    0.0000 C   0  0
    4.5207   -0.3759    0.0000 O   0  0
    5.7345   -1.0828    0.0000 C   0  0
    6.3414   -1.4379    0.0000 C   0  0
    6.9586   -1.0828    0.0000 C   0  0
    7.5759   -1.4379    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C03237

> <Synonyms>
5-Hydroxypentanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxypentanoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCO

> <MMDid>
2405

> <Molecular_Formula>
C26H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.167645

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   18.4730  -15.4782    0.0000 C   0  0  1  0  0  0
   17.2779  -16.1779    0.0000 C   0  0  1  0  0  0
   18.4791  -14.0974    0.0000 C   0  0  1  0  0  0
   20.8628  -15.4906    0.0000 C   0  0
   16.0893  -15.4906    0.0000 C   0  0  1  0  0  0
   17.3027  -17.5896    0.0000 C   0  0
   19.6740  -13.4103    0.0000 C   0  0  2  0  0  0
   17.2718  -13.4164    0.0000 C   0  0
   18.5058  -12.6301    0.0000 C   0  0
   20.8691  -14.1098    0.0000 C   0  0
   14.9067  -16.1840    0.0000 C   0  0  2  0  0  0
   16.1140  -13.9118    0.0000 C   0  0
   16.1016  -18.2273    0.0000 C   0  0
   19.6803  -12.0606    0.0000 C   0  0  1  0  0  0
   14.9067  -17.5461    0.0000 C   0  0  1  0  0  0
   13.7303  -15.5093    0.0000 C   0  0
   14.8961  -14.5604    0.0000 C   0  0
   20.8505  -11.3918    0.0000 C   0  0
   18.1552  -11.3572    0.0000 C   0  0
   13.7303  -18.2334    0.0000 C   0  0
   12.5602  -16.1840    0.0000 C   0  0
   22.0145  -12.0730    0.0000 C   0  0
   12.5602  -17.5461    0.0000 C   0  0
   23.1785  -11.4042    0.0000 C   0  0
   11.3898  -18.2149    0.0000 O   0  0
   24.3424  -12.0791    0.0000 C   0  0
   25.5127  -11.4104    0.0000 C   0  0
   24.3424  -13.4288    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C03238
HMDB00871

> <Synonyms>
5alpha-Cholestan-3-one
5alpha-Cholestanone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Cholestan-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2406

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.6201  -15.1217    0.0000 C   0  0
   18.4100  -14.4200    0.0000 C   0  0
   20.8365  -14.4200    0.0000 C   0  0
   19.6201  -16.6582    0.0000 O   0  0
   17.1999  -15.1217    0.0000 C   0  0
   22.0466  -15.1217    0.0000 O   0  0
   20.8365  -13.0169    0.0000 O   0  0
   15.9835  -14.4200    0.0000 C   0  0
   14.7734  -15.1217    0.0000 C   0  0
   14.7734  -16.6582    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C03239

> <Synonyms>
6-Amino-2-oxohexanoate
 2-Oxo-6-aminocaproate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Amino-2-oxohexanoate

> <Canonical_Smiles>
NCCCCC(=O)C(=O)O

> <MMDid>
2407

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

 27 27  0  0  1  0            999 V2000
   -1.3552   -0.3552    0.0000 C   0  0  2  0  0  0
   -1.3552    0.4759    0.0000 C   0  0  1  0  0  0
   -0.6379   -0.7690    0.0000 O   0  0
   -2.0759   -0.7586    0.0000 C   0  0
   -0.6379    0.8931    0.0000 C   0  0  1  0  0  0
   -2.0759    0.8931    0.0000 C   0  0
   -0.6379   -1.6000    0.0000 C   0  0
   -2.0828   -1.5931    0.0000 C   0  0
   -0.6379    1.7207    0.0000 C   0  0  2  0  0  0
    0.0793    0.4793    0.0000 O   0  0
    0.0828   -2.0138    0.0000 C   0  0  1  0  0  0
   -1.3552   -2.0138    0.0000 O   0  0
    0.0828    2.1345    0.0000 C   0  0
   -1.3552    2.1345    0.0000 C   0  0
    0.8000   -1.6000    0.0000 C   0  0  2  0  0  0
    0.0828   -2.8414    0.0000 C   0  0
    0.8000    1.7207    0.0000 C   0  0  1  0  0  0
    0.0828    2.9621    0.0000 O   0  0
    0.8000   -0.7690    0.0000 C   0  0  1  0  0  0
    1.5103   -2.0138    0.0000 O   0  0
    0.8000    0.8931    0.0000 C   0  0
    1.5172    2.1345    0.0000 C   0  0
    1.5172   -0.3552    0.0000 C   0  0  2  0  0  0
    0.0793   -0.3552    0.0000 C   0  0
    1.5172    0.4759    0.0000 C   0  0  1  0  0  0
    2.2276   -0.7690    0.0000 O   0  0
    2.2276    0.8931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  2  0
  9 13  1  0
  9 14  1  1
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  2  0
 15 19  1  0
 15 20  1  6
 17 21  1  0
 17 22  1  6
 19 23  1  0
 19 24  1  6
 21 25  1  0
 23 26  1  6
 25 27  1  6
 23 25  1  0
M  END
> <Source_Id>
C03240
LMPK04000002

> <Synonyms>
6-Deoxyerythronolide B
LMPK04000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Deoxyerythronolide B

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

> <MMDid>
2408

> <Molecular_Formula>
C21H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.26684

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.7069    0.0069    0.0000 O   0  0
    0.3483   -0.7483    0.0000 C   0  0
    0.3483    0.7483    0.0000 C   0  0
   -0.4621   -0.9310    0.0000 C   0  0
    0.8690   -1.4000    0.0000 O   0  0
   -0.4621    0.9310    0.0000 C   0  0
    0.8655    1.3966    0.0000 O   0  0
   -1.1035   -0.4172    0.0000 C   0  0
   -1.1103    0.4172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  8  9  1  0
M  END
> <Source_Id>
C03241
C06101
6-HYDROXYHEXAN-6-OLIDE

> <Synonyms>
6-Hydroxyhexan-6-olide
 6-Hydroxy-6-hexanolactone
6-hydroxyhexan-6-olide

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyhexan-6-olide

> <Canonical_Smiles>
OC1CCCCC(=O)O1

> <MMDid>
2409

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
    1.0690   -0.1931    0.0000 C   0  0
    0.3759   -0.1862    0.0000 C   0  0
    1.6724    0.1552    0.0000 C   0  0
   -0.2241    0.1586    0.0000 C   0  0
    2.2690   -0.1931    0.0000 C   0  0
   -0.8241   -0.1897    0.0000 C   0  0
    2.8690    0.1552    0.0000 C   0  0
   -1.5172   -0.1862    0.0000 C   0  0
    3.4690   -0.1931    0.0000 C   0  0
   -2.1172    0.1586    0.0000 C   0  0
    4.0690    0.1552    0.0000 C   0  0
   -2.7172   -0.1897    0.0000 C   0  0
    4.6690   -0.1931    0.0000 C   0  0
   -3.4103   -0.1828    0.0000 C   0  0
    5.2690    0.1552    0.0000 C   0  0
   -4.0138    0.1621    0.0000 C   0  0
    5.8655   -0.1862    0.0000 O   0  0
    5.2655    0.8517    0.0000 O   0  0
   -4.6103   -0.1862    0.0000 C   0  0
   -5.2103    0.1586    0.0000 C   0  0
   -5.8103   -0.1862    0.0000 C   0  0
   -6.4103    0.1586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C03242
HMDB02925
LMFA01030158
DB00154

> <Synonyms>
(8Z,11Z,14Z)-Icosatrienoic acid
 Dihomo-gamma-linolenic acid
 (Z,Z,Z)-8,11,14-Eicosatrienoic acid
 (Z,Z,Z)-8,11,14-Icosatrienoic acid
 (Z,Z,Z)-8,11,14-Eicosatrienoate
 (Z,Z,Z)-8,11,14-Icosatrienoate
 8,11,14-Eicosatrienoate
 8,11,14-Icosatrienoate
8,11,14-Eicosatrienoic acid
LMFA01030158
gamma-Homolinolenic acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(8Z,11Z,14Z)-Icosatrienoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
2410

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   17.7055  -16.0216    0.0000 C   0  0
   19.1145  -16.0089    0.0000 C   0  0
   17.0074  -14.8157    0.0000 C   0  0
   17.0138  -17.2275    0.0000 C   0  0
   19.8126  -14.7967    0.0000 C   0  0
   19.8189  -17.2275    0.0000 C   0  0
   17.6865  -13.5973    0.0000 C   0  0
   15.6239  -14.8157    0.0000 C   0  0
   15.6112  -17.2337    0.0000 C   0  0
   19.0954  -13.5846    0.0000 C   0  0
   21.2215  -14.7840    0.0000 C   0  0
   21.2342  -17.2337    0.0000 C   0  0
   16.9884  -12.4041    0.0000 O   0  0
   14.9258  -16.0279    0.0000 C   0  0
   19.7745  -12.3787    0.0000 O   0  0
   21.9323  -16.0025    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  2  0
 10 15  2  0
 11 16  2  0
  7 10  1  0
  9 14  1  0
 12 16  1  0
M  END
> <Source_Id>
C03243

> <Synonyms>
9,10-Phenanthroquinone
 9,10-Phenanthrenedione
 Phenanthraquinone
 Phenanthrenequinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-Phenanthroquinone

> <Canonical_Smiles>
O=C1C(=O)c2ccccc2c3ccccc13

> <MMDid>
2411

> <Molecular_Formula>
C14H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.05243

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   30.7305  -16.7009    0.0000 N   0  0
   29.4867  -16.3103    0.0000 C   0  0
   29.1009  -18.8196    0.0000 C   0  0  2  0  0  0
   31.5498  -15.6374    0.0000 C   0  0
   29.4747  -15.0066    0.0000 C   0  0
   28.3450  -16.9774    0.0000 N   0  0
   28.0195  -18.0386    0.0000 O   0  0
   28.7045  -20.0453    0.0000 C   0  0  1  0  0  0
   30.7125  -14.5980    0.0000 N   0  0
   28.3330  -14.3456    0.0000 C   0  0
   27.1975  -16.3405    0.0000 C   0  0
   26.9621  -18.7955    0.0000 C   0  0  1  0  0  0
   27.3766  -20.0453    0.0000 C   0  0  1  0  0  0
   29.4795  -21.1029    0.0000 O   0  0
   27.1915  -15.0126    0.0000 N   0  0
   28.3272  -13.0420    0.0000 N   0  0
   25.7303  -18.4112    0.0000 C   0  0
   26.6257  -21.1029    0.0000 O   0  0
   24.6787  -18.3631    0.0000 O   0  0
   23.2669  -18.3569    0.0000 P   0  0
   21.5004  -18.3631    0.0000 O   0  0
   23.2669  -19.8832    0.0000 O   0  0
   23.2669  -16.8970    0.0000 O   0  0
   19.8660  -18.3569    0.0000 P   0  0
   18.4600  -18.3689    0.0000 O   0  0
   19.8722  -19.8171    0.0000 O   0  0
   19.8660  -16.8909    0.0000 O   0  0
   17.0962  -18.3512    0.0000 C   0  0
   15.8766  -18.7776    0.0000 C   0  0  1  0  0  0
   14.7888  -18.0566    0.0000 O   0  0
   15.5339  -20.1114    0.0000 C   0  0  2  0  0  0
   13.7375  -18.8738    0.0000 C   0  0  2  0  0  0
   14.1822  -20.1416    0.0000 C   0  0  2  0  0  0
   16.3092  -21.1412    0.0000 O   0  0
   12.4458  -17.6119    0.0000 O   0  0
   13.4431  -21.2374    0.0000 O   0  0
   30.8795  -21.1029    0.0000 P   0  0
   30.8795  -19.7029    0.0000 O   0  0
   30.8795  -22.5029    0.0000 O   0  0
   32.2795  -21.1029    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 14 37  1  0
 37 38  1  0
 37 39  2  0
 37 40  1  0
M  END
> <Source_Id>
C03246

> <Synonyms>
ADPribose 2'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ADPribose 2'-phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
2412

> <Molecular_Formula>
C15H24N5O17P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.038011

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -1.0724   -0.2069    0.0000 C   0  0
   -0.3586   -0.6172    0.0000 C   0  0
   -1.7862   -0.6172    0.0000 O   0  0
   -1.0724    0.6172    0.0000 O   0  0
    0.3586   -0.2069    0.0000 C   0  0
    1.0724    0.2069    0.0000 C   0  0
    1.7862   -0.2069    0.0000 O   0  0
    1.0724    1.0310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  3  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C03248
CPD-1831

> <Synonyms>
Acetylenedicarboxylate
 Acetylenedicarboxylic acid
 2-Butynedioic acid
acetylenedicarboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acetylenedicarboxylate

> <Canonical_Smiles>
OC(=O)C#CC(=O)O

> <MMDid>
2413

> <Molecular_Formula>
C4H2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.99531

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   -0.4793   -0.1793    0.0000 C   0  0  1  0  0  0
   -1.1931    0.2345    0.0000 C   0  0  1  0  0  0
    0.2379    0.2345    0.0000 C   0  0  1  0  0  0
   -0.4793   -1.0035    0.0000 O   0  0
   -1.9069   -0.1793    0.0000 C   0  0  2  0  0  0
   -1.1931    1.0586    0.0000 O   0  0
    0.9517   -0.1793    0.0000 C   0  0
    0.2379    1.0586    0.0000 O   0  0
   -2.6207    0.2345    0.0000 C   0  0
   -1.9069   -1.0035    0.0000 O   0  0
    1.6655    0.2345    0.0000 O   0  0
   -3.3345   -0.1793    0.0000 O   0  0
    2.3793   -0.1793    0.0000 P   0  0
    3.0931    0.2345    0.0000 O   0  0
    2.1655    0.6172    0.0000 O   0  0
    2.3793   -1.0035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C03251

> <Synonyms>
Aldohexose 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aldohexose 6-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <MMDid>
2414

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    1.0417   -2.8334    0.0000 C   0  0  1  0  0  0
    1.0417   -3.6584    0.0000 C   0  0
    0.3255   -4.0709    0.0000 C   0  0
   -0.3865   -3.6584    0.0000 C   0  0  1  0  0  0
   -0.3865   -2.8334    0.0000 C   0  0
    0.3255   -2.4209    0.0000 C   0  0
   -1.1013   -4.0703    0.0000 C   0  0
   -1.8154   -3.6573    0.0000 N   0  0
    1.7560   -2.4205    0.0000 C   0  0
    2.4706   -2.8326    0.0000 O   0  0
    1.7555   -1.5955    0.0000 O   0  0
    3.1849   -2.4198    0.0000 C   0  0
    3.8958   -2.8317    0.0000 C   0  0
    4.6101   -2.4188    0.0000 C   0  0
    4.6097   -1.5938    0.0000 C   0  0
    3.8950   -1.1817    0.0000 C   0  0
    3.1807   -1.5945    0.0000 C   0  0
    5.3209   -1.1792    0.0000 C   0  0
    6.0334   -1.5875    0.0000 C   0  0
    6.7459   -1.1750    0.0000 C   0  0
    7.4584   -1.5834    0.0000 O   0  0
    6.7441   -0.3500    0.0000 O   0  0
    8.1715   -1.1686    0.0000 C   0  0
    8.8873   -1.5789    0.0000 C   0  0
    8.8855   -2.3996    0.0000 C   0  0
    9.6013   -2.8099    0.0000 C   0  0
   10.3144   -2.3952    0.0000 C   0  0
   10.3119   -1.5702    0.0000 C   0  0
    9.5961   -1.1599    0.0000 C   0  0
  7  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2  3  1  0
 15 18  1  0
  1  9  1  1
 18 19  1  0
  3  4  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
 20 22  2  0
 21 23  1  0
  9 11  2  0
 23 24  1  0
  5  6  1  0
 10 12  1  0
  6  1  1  0
  4  7  1  6
  1  2  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <Source_Id>
C03256

> <Synonyms>
Cetraxate benzyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cetraxate benzyl ester

> <Canonical_Smiles>
NC[C@@H]1CC[C@H](CC1)C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2

> <MMDid>
2415

> <Molecular_Formula>
C24H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.209659

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   19.0106  -14.4002    0.0000 C   0  0  2  0  0  0
   17.8087  -15.0971    0.0000 C   0  0
   20.2189  -15.0971    0.0000 C   0  0
   19.0106  -13.0065    0.0000 O   0  0
   16.6069  -14.4002    0.0000 C   0  0
   20.2445  -16.5483    0.0000 O   0  0
   21.4209  -14.3937    0.0000 O   0  0
   15.3984  -15.0971    0.0000 C   0  0
   16.6069  -13.0065    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C03264
HMDB00624

> <Synonyms>
D-2-Hydroxyisocaproate
D-Leucic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-2-Hydroxyisocaproate

> <Canonical_Smiles>
CC(C)C[C@@H](O)C(=O)O

> <MMDid>
2416

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   18.3887  -14.1171    0.0000 C   0  0  2  0  0  0
   17.2726  -13.3746    0.0000 O   0  0
   17.9796  -15.4397    0.0000 C   0  0  2  0  0  0
   20.1393  -15.2802    0.0000 O   0  0
   19.0665  -12.9264    0.0000 C   0  0
   16.1812  -14.1623    0.0000 C   0  0  1  0  0  0
   16.6090  -15.4397    0.0000 C   0  0  1  0  0  0
   18.7732  -16.5436    0.0000 O   0  0
   21.5470  -15.2802    0.0000 P   0  0
   20.5300  -12.9264    0.0000 O   0  0
   14.8975  -13.7530    0.0000 C   0  0
   15.8462  -16.5498    0.0000 O   0  0
   22.8989  -15.2802    0.0000 O   0  0
   21.5470  -16.4860    0.0000 O   0  0
   21.5470  -13.9984    0.0000 O   0  0
   14.0789  -14.8382    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  1
  7 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
  6  7  1  0
M  END
> <Source_Id>
C03267
HMDB06800

> <Synonyms>
beta-D-Fructose 2-phosphate
 beta-D-Fructofuranose 2-phosphate
Beta-D-Fructose 2-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Fructose 2-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
2417

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
    0.4103    0.4793    0.0000 C   0  0  2  0  0  0
    0.4138   -0.1517    0.0000 C   0  0  1  0  0  0
    0.9414    0.7897    0.0000 O   0  0
   -0.1345    0.7897    0.0000 O   0  0
   -0.1241   -0.4586    0.0000 C   0  0  2  0  0  0
    0.9517   -0.4586    0.0000 N   0  0
    1.4759    1.1000    0.0000 C   0  0  2  0  0  0
   -0.6724    0.4690    0.0000 C   0  0  1  0  0  0
   -0.6690   -0.1483    0.0000 C   0  0  1  0  0  0
   -0.1241   -1.0759    0.0000 O   0  0
    0.9517   -1.0759    0.0000 C   0  0
    1.4724    1.7207    0.0000 C   0  0  2  0  0  0
    2.0172    0.7897    0.0000 C   0  0  1  0  0  0
   -1.2103    0.7759    0.0000 C   0  0
   -1.2034   -0.4586    0.0000 O   0  0
    1.4897   -1.3862    0.0000 C   0  0
    0.4172   -1.3862    0.0000 O   0  0
    2.0103    2.0379    0.0000 O   0  0
    0.9345    2.0241    0.0000 C   0  0
    2.5448    1.0931    0.0000 C   0  0  2  0  0  0
    2.0172    0.1724    0.0000 O   0  0
   -1.2138    1.3931    0.0000 O   0  0
   -1.7345   -0.7724    0.0000 C   0  0  2  0  0  0
    2.5517    1.7276    0.0000 C   0  0
    0.9310    2.6448    0.0000 O   0  0
    3.0931    0.7897    0.0000 N   0  0
   -2.2759   -0.4621    0.0000 O   0  0
   -1.7276   -1.4000    0.0000 C   0  0  2  0  0  0
    3.0862    2.0379    0.0000 N   0  0
    3.0931    0.1724    0.0000 C   0  0
   -2.8138   -0.7793    0.0000 C   0  0  2  0  0  0
   -2.2690   -1.7069    0.0000 C   0  0  2  0  0  0
   -1.1931   -1.7069    0.0000 O   0  0
    3.6241    1.7345    0.0000 C   0  0
    3.6310   -0.1379    0.0000 C   0  0
    2.5586   -0.1379    0.0000 O   0  0
   -3.3517   -0.4724    0.0000 C   0  0
   -2.8103   -1.3966    0.0000 C   0  0  2  0  0  0
   -2.2690   -2.3276    0.0000 O   0  0
    4.1586    2.0448    0.0000 C   0  0
    3.6276    1.1138    0.0000 O   0  0
   -3.8897   -0.7621    0.0000 O   0  0
   -3.3448   -1.7069    0.0000 O   0  0
    4.6966    1.7414    0.0000 C   0  0  2  0  0  0
   -4.4276   -1.0724    0.0000 C   0  0  2  0  0  0
    4.7000    1.1207    0.0000 N   0  0
    5.2276    2.0517    0.0000 C   0  0
   -4.9655   -0.7621    0.0000 O   0  0
   -4.4276   -1.6897    0.0000 C   0  0  2  0  0  0
    5.2379    0.8172    0.0000 C   0  0
    5.2379    2.6483    0.0000 N   0  0
    5.7655    1.7483    0.0000 O   0  0
   -5.5035   -1.0724    0.0000 C   0  0  1  0  0  0
   -4.9655   -2.0000    0.0000 C   0  0  2  0  0  0
   -3.9172   -2.1517    0.0000 O   0  0
    5.7690    1.1276    0.0000 C   0  0
    5.2414    0.1966    0.0000 O   0  0
   -5.5035   -1.6897    0.0000 C   0  0  2  0  0  0
   -6.0310   -0.7621    0.0000 C   0  0
   -4.9655   -2.6172    0.0000 O   0  0
   -6.0310   -2.0000    0.0000 O   0  0
   -6.5069   -1.1621    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  1
 31 38  1  0
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  0
 38 43  1  6
 40 44  1  0
 45 42  1  1
 44 46  1  1
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 47 51  1  0
 47 52  2  0
 48 53  1  0
 49 54  1  0
 49 55  1  1
 50 56  1  0
 50 57  2  0
 53 58  1  0
 53 59  1  1
 54 60  1  1
 58 61  1  6
 59 62  1  0
  8  9  1  0
 20 24  1  0
 32 38  1  0
 54 58  1  0
M  END
> <Source_Id>
C03268

> <Synonyms>
D-Mannosylglycoprotein
 Glycoprotein D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mannosylglycoprotein

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)C(=O)
N

> <MMDid>
2418

> <Molecular_Formula>
C34H57N5O23

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
903.34444

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.4345    0.3034    0.0000 C   0  0  2  0  0  0
   -0.4345   -0.3000    0.0000 C   0  0  1  0  0  0
    0.0897    0.6034    0.0000 O   0  0
   -0.9586    0.6034    0.0000 C   0  0
    0.0897   -0.6069    0.0000 C   0  0  1  0  0  0
   -0.9586   -0.6000    0.0000 O   0  0
    0.6138    0.3034    0.0000 C   0  0  3  0  0  0
   -0.9655    1.2069    0.0000 O   0  0
    0.6138   -0.3000    0.0000 C   0  0  2  0  0  0
    0.0828   -1.2103    0.0000 O   0  0
    1.1310    0.6069    0.0000 O   0  0
    1.1310   -0.6069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C03269

> <Synonyms>
D-galacto-Hexodialdose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-galacto-Hexodialdose

> <Canonical_Smiles>
OC1O[C@H](C=O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2419

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   17.2231  -13.7525    0.0000 C   0  0
   18.4324  -14.4537    0.0000 C   0  0
   16.0075  -14.4537    0.0000 C   0  0
   19.6414  -13.7525    0.0000 C   0  0
   16.0075  -15.8558    0.0000 O   0  0
   14.7982  -13.7525    0.0000 O   0  0
   20.8572  -14.4537    0.0000 C   0  0
   22.0663  -13.7525    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  2  0
M  END
> <Source_Id>
C03273
LMFA01060161

> <Synonyms>
5-Oxopentanoate
 Glutarate semialdehyde
LMFA01060161

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Oxopentanoate

> <Canonical_Smiles>
OC(=O)CCCC=O

> <MMDid>
2420

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   17.7298  -15.4438    0.0000 P   0  0
   19.1277  -15.4438    0.0000 O   0  0
   17.7362  -14.0523    0.0000 O   0  0
   16.3319  -15.4438    0.0000 O   0  0
   17.7298  -16.8481    0.0000 O   0  0
   20.3385  -16.1459    0.0000 C   0  0
   17.7362  -12.6481    0.0000 C   0  0
   20.3385  -17.6137    0.0000 C   0  0
   16.5251  -11.9524    0.0000 C   0  0
   19.1277  -18.3159    0.0000 C   0  0
   21.5561  -18.3159    0.0000 O   0  0
   16.5251  -10.5482    0.0000 C   0  0
   15.3142  -12.6481    0.0000 O   0  0
   19.1277  -19.7201    0.0000 O   0  0
   17.7362   -9.8460    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C03274
GLYCEROPHOSPHOGLYCEROL

> <Synonyms>
Glycerophosphoglycerol
glycerophosphoglycerol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glycerophosphoglycerol

> <Canonical_Smiles>
OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
2421

> <Molecular_Formula>
C6H15O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.050457

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   24.0500  -20.5205    0.0000 C   0  0
   22.9140  -21.1636    0.0000 C   0  0
   24.0500  -19.2102    0.0000 C   0  0
   25.1739  -21.1697    0.0000 N   0  0
   21.7781  -20.5145    0.0000 C   0  0
   26.3099  -19.2102    0.0000 N   0  0
   26.3099  -20.5205    0.0000 C   0  0
   20.6481  -21.1636    0.0000 C   0  0
   21.7781  -19.2043    0.0000 O   0  0
   20.6481  -22.5435    0.0000 O   0  0
   19.5181  -20.5085    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  6  7  2  0
M  END
> <Source_Id>
C03277

> <Synonyms>
Imidazol-5-yl-pyruvate
 3-(Imidazol-5-yl)pyruvate
 Imidazole pyruvate
 Imidazole pyruvic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imidazol-5-yl-pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1cnc[nH]1

> <MMDid>
2422

> <Molecular_Formula>
C6H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.037843

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   21.8941  -14.5379    0.0000 N   0  0
   20.5899  -14.1176    0.0000 C   0  0
   21.0100  -16.4442    0.0000 C   0  0  2  0  0  0
   22.6968  -13.4404    0.0000 C   0  0
   20.5899  -12.7381    0.0000 C   0  0
   19.3922  -14.8201    0.0000 N   0  0
   19.9001  -15.6477    0.0000 O   0  0
   20.5899  -17.7484    0.0000 C   0  0  1  0  0  0
   21.9005  -12.3180    0.0000 N   0  0
   19.3922  -12.0609    0.0000 C   0  0
   18.2069  -14.1176    0.0000 C   0  0
   18.8027  -16.4442    0.0000 C   0  0  1  0  0  0
   19.2166  -17.7484    0.0000 C   0  0  1  0  0  0
   21.3926  -18.7821    0.0000 O   0  0
   18.2069  -12.7381    0.0000 N   0  0
   19.3859  -10.7640    0.0000 O   0  0
   17.5110  -16.0178    0.0000 C   0  0
   18.4139  -18.7821    0.0000 O   0  0
   16.4888  -16.9270    0.0000 O   0  0
   15.3288  -16.2058    0.0000 C   0  0
   15.3090  -14.8450    0.0000 O   0  0
   14.1311  -16.8579    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03280

> <Synonyms>
Inosine-5'-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inosine-5'-carboxylate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COC(=O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
2423

> <Molecular_Formula>
C11H12N4O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.070601

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   23.1000  -18.4800    0.0000 O   0  0
   24.3600  -17.7800    0.0000 C   0  0  1  0  0  0
   25.5500  -18.4800    0.0000 O   0  0
   26.7400  -17.7800    0.0000 C   0  0  1  0  0  0
   26.7400  -16.3800    0.0000 C   0  0  2  0  0  0
   25.5500  -15.6800    0.0000 C   0  0  1  0  0  0
   24.3600  -16.3800    0.0000 C   0  0  1  0  0  0
   28.0000  -18.4800    0.0000 C   0  0
   28.0000  -19.8800    0.0000 N   0  0
   23.1000  -15.6800    0.0000 O   0  0
   23.1700  -19.8800    0.0000 C   0  0  2  0  0  0
   24.3600  -20.5800    0.0000 C   0  0  2  0  0  0
   24.3600  -21.9800    0.0000 C   0  0
   23.1700  -22.6800    0.0000 C   0  0  2  0  0  0
   21.9800  -21.9800    0.0000 C   0  0  1  0  0  0
   21.9800  -20.5800    0.0000 C   0  0  1  0  0  0
   25.5500  -19.8800    0.0000 N   0  0
   23.1700  -24.0800    0.0000 N   0  0
   20.7200  -19.9500    0.0000 O   0  0
   20.7900  -22.7500    0.0000 O   0  0
   19.5300  -23.4500    0.0000 C   0  0  2  0  0  0
   19.5300  -24.8500    0.0000 C   0  0  1  0  0  0
   18.3400  -25.5500    0.0000 C   0  0  2  0  0  0
   17.1500  -24.8500    0.0000 C   0  0  1  0  0  0
   17.1500  -23.4500    0.0000 C   0  0  2  0  0  0
   18.3400  -22.7500    0.0000 O   0  0
   20.7900  -25.5500    0.0000 O   0  0
   15.8900  -25.5500    0.0000 O   0  0
   15.8900  -22.7500    0.0000 C   0  0
   14.7000  -23.4500    0.0000 O   0  0
   25.4800  -14.2800    0.0000 O   0  0
   27.9300  -15.6800    0.0000 O   0  0
   18.3400  -26.9500    0.0000 N   0  0
   25.4800  -12.8800    0.0000 P   0  0
   26.8800  -12.8800    0.0000 O   0  0
   24.0800  -12.8800    0.0000 O   0  0
   25.4800  -11.4800    0.0000 O   0  0
 16 19  1  1
  8  9  1  0
 15 20  1  6
 11  1  1  6
 21 20  1  6
  7 10  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  6  7  1  0
 22 27  1  6
  7  2  1  0
 24 28  1  6
 11 12  1  0
 25 29  1  1
 12 13  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
  6 31  1  1
 15 16  1  0
  5 32  1  6
 16 11  1  0
  2  1  1  6
 12 17  1  1
  4  8  1  1
 14 18  1  1
 23 33  1  1
 31 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
M  END
> <Source_Id>
C03281

> <Synonyms>
Kanamycin A 3'-phosphate
 Kanamycin 3'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kanamycin A 3'-phosphate

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O

> <MMDid>
2424

> <Molecular_Formula>
C18H37N4O14P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.204393

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   19.0626  -15.1176    0.0000 C   0  0  1  0  0  0
   17.8523  -14.4224    0.0000 C   0  0
   20.2793  -14.4224    0.0000 C   0  0
   19.0626  -16.5210    0.0000 N   0  0
   16.6420  -15.1176    0.0000 C   0  0
   21.4896  -15.1242    0.0000 O   0  0
   20.2728  -13.0190    0.0000 O   0  0
   15.4253  -14.4224    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C03283

> <Synonyms>
L-2,4-Diaminobutanoate
 alpha,gamma-Diaminobutyrate
 L-2,4-Diaminobutyrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2,4-Diaminobutanoate

> <Canonical_Smiles>
NCC[C@H](N)C(=O)O

> <MMDid>
2425

> <Molecular_Formula>
C4H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.074228

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   -0.1034   -0.1759    0.0000 C   0  0  2  0  0  0
    0.6138    0.2345    0.0000 C   0  0
   -0.8172    0.2345    0.0000 C   0  0
   -0.1034   -1.0035    0.0000 C   0  0
    1.3276   -0.1759    0.0000 O   0  0
    0.6138    1.0621    0.0000 O   0  0
   -1.5310   -0.1759    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C03284
HMDB02166
HMDB06284
C01205
M_3aib_m

> <Synonyms>
L-3-Amino-isobutanoate
 (S)-3-Amino-isobutyrate
 L-3-Amino-isobutyrate
 (S)-3-Amino-isobutanoate
 (S)-3-Amino-2-methylpropanoate
S-b-aminoisobutyric acid
L-3-Amino-isobutanoic acid
(R)-3-Amino-2-methylpropanoate
L-3-Amino-isobutanoate

> <Source>
KEGG_Compound
HMDB
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-3-Amino-isobutanoate

> <Canonical_Smiles>
C[C@@H](CN)C(=O)O

> <MMDid>
2426

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   14.8001  -14.9119    0.0000 P   0  0
   16.2054  -14.9182    0.0000 O   0  0
   14.7365  -13.5064    0.0000 O   0  0
   14.8001  -16.3106    0.0000 O   0  0
   13.4012  -14.9119    0.0000 O   0  0
   17.4044  -14.2284    0.0000 C   0  0
   18.6033  -14.9440    0.0000 C   0  0
   17.4044  -12.8168    0.0000 O   0  0
   19.9119  -14.4735    0.0000 C   0  0
   21.0723  -15.2600    0.0000 C   0  0  1  0  0  0
   22.3745  -14.7958    0.0000 C   0  0
   21.0659  -16.6974    0.0000 N   0  0
   23.5220  -15.6015    0.0000 O   0  0
   22.3745  -13.4098    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C03287
HMDB01228

> <Synonyms>
L-Glutamyl 5-phosphate
 L-Glutamate 5-phosphate
L-Glutamic acid 5-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Glutamyl 5-phosphate

> <Canonical_Smiles>
N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
2427

> <Molecular_Formula>
C5H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.019491

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   21.7824  -16.0477    0.0000 C   0  0  2  0  0  0
   22.2439  -17.3562    0.0000 C   0  0
   22.9092  -15.2196    0.0000 O   0  0
   20.4798  -15.6545    0.0000 C   0  0  2  0  0  0
   23.6361  -17.3562    0.0000 C   0  0  1  0  0  0
   21.4103  -18.5086    0.0000 O   0  0
   24.0351  -16.0536    0.0000 C   0  0
   20.1564  -14.2671    0.0000 C   0  0
   19.4387  -16.5630    0.0000 O   0  0
   24.5097  -18.4936    0.0000 O   0  0
   25.3912  -15.5906    0.0000 O   0  0
   18.8108  -13.8473    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  1
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C03289

> <Synonyms>
L-xylo-Hexulonolactone
 L-xylo-Hex-2-ulono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-xylo-Hexulonolactone

> <Canonical_Smiles>
OC[C@H](O)[C@H]1OC(=O)[C@@H](O)C1=O

> <MMDid>
2428

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   17.2014  -14.7636    0.0000 C   0  0
   18.4137  -14.0542    0.0000 C   0  0  1  0  0  0
   17.2014  -16.1821    0.0000 C   0  0
   15.9699  -14.0608    0.0000 C   0  0
   19.6259  -14.7571    0.0000 C   0  0  1  0  0  0
   18.4073  -12.7952    0.0000 O   0  0
   15.9699  -16.8977    0.0000 C   0  0
   14.7577  -14.7636    0.0000 C   0  0
   20.8382  -14.0479    0.0000 C   0  0
   19.7023  -16.2263    0.0000 N   0  0
   14.7577  -16.1821    0.0000 C   0  0
   22.0568  -14.7507    0.0000 O   0  0
   20.8640  -12.8218    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  1  0
  9 13  2  0
  8 11  1  0
M  END
> <Source_Id>
C03290

> <Synonyms>
L-threo-3-Phenylserine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-threo-3-Phenylserine

> <Canonical_Smiles>
N[C@@H]([C@@H](O)c1ccccc1)C(=O)O

> <MMDid>
2429

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   17.1501  -14.0524    0.0000 C   0  0
   17.1501  -15.4490    0.0000 C   0  0
   17.1501  -12.6494    0.0000 C   0  0
   18.5531  -14.0524    0.0000 O   0  0
   17.1501  -16.8520    0.0000 C   0  0
   15.7535  -15.4490    0.0000 O   0  0
   17.1501  -11.2527    0.0000 C   0  0
   18.5531  -12.6494    0.0000 O   0  0
   18.3665  -17.5471    0.0000 O   0  0
   18.3665  -10.5513    0.0000 O   0  0
   19.7568  -17.5471    0.0000 P   0  0
   21.0898  -17.5471    0.0000 O   0  0
   19.7568  -16.1506    0.0000 O   0  0
   19.7503  -18.9503    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C03291
L-RIBULOSE-5-P
L-XYLULOSE-5-P
RIBULOSE-5P
XYLULOSE-5-PHOSPHATE
DB04034

> <Synonyms>
L-Xylulose 5-phosphate
L-ribulose-5-phosphate
L-xylulose-5-phosphate
D-ribulose-5-phosphate
D-xylulose-5-phosphate
Ribulose-5-Phosphate

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-Xylulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)COP(=O)(O)O

> <MMDid>
2430

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   19.4848  -13.9800    0.0000 C   0  0  2  0  0  0
   18.7900  -15.1738    0.0000 C   0  0
   20.8872  -13.9864    0.0000 C   0  0
   18.5815  -12.9441    0.0000 N   0  0
   17.0466  -15.1928    0.0000 N   0  0
   19.5859  -16.1402    0.0000 O   0  0
   21.3356  -12.6851    0.0000 C   0  0
   18.5179  -11.2955    0.0000 C   0  0
   15.8655  -15.8938    0.0000 C   0  0  1  0  0  0
   20.6218  -11.5102    0.0000 C   0  0
   22.7126  -12.6662    0.0000 C   0  0
   17.3241  -10.6069    0.0000 C   0  0
   19.7055  -10.6069    0.0000 O   0  0
   15.8908  -17.3025    0.0000 C   0  0
   14.6653  -15.2055    0.0000 C   0  0
   21.2788  -10.2470    0.0000 C   0  0
   23.3821  -11.4345    0.0000 C   0  0
   16.1366  -11.2955    0.0000 S   0  0
   17.0657  -17.9405    0.0000 C   0  0
   14.6843  -13.7653    0.0000 O   0  0
   13.4842  -15.9003    0.0000 O   0  0
   22.6684  -10.1896    0.0000 C   0  0
   17.0593  -19.3239    0.0000 C   0  0
   18.1395  -17.2836    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  9  5  1  1
  7 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 19 23  1  0
 19 24  1  0
 17 22  2  0
M  END
> <Source_Id>
C03292

> <Synonyms>
Mercaptoacetyl-Phe-Leu

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mercaptoacetyl-Phe-Leu

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)O

> <MMDid>
2431

> <Molecular_Formula>
C17H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.145679

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   24.2192  -14.0761    0.0000 N   0  0
   22.9185  -13.6653    0.0000 C   0  0
   23.1302  -16.0239    0.0000 C   0  0  2  0  0  0
   25.0158  -12.9869    0.0000 C   0  0
   22.9185  -12.2963    0.0000 C   0  0
   21.7300  -14.3561    0.0000 N   0  0
   22.0286  -15.2336    0.0000 O   0  0
   22.7132  -17.3182    0.0000 C   0  0  1  0  0  0
   24.2255  -11.8731    0.0000 N   0  0
   21.7300  -11.6179    0.0000 C   0  0
   20.5600  -13.6653    0.0000 C   0  0
   20.9397  -16.0239    0.0000 C   0  0  1  0  0  0
   21.3504  -17.3182    0.0000 C   0  0  1  0  0  0
   23.5098  -18.3435    0.0000 O   0  0
   20.5600  -12.2963    0.0000 N   0  0
   21.7300  -10.2674    0.0000 N   0  0
   19.6515  -15.6007    0.0000 C   0  0
   20.5475  -18.3373    0.0000 O   0  0
   18.6434  -16.5030    0.0000 O   0  0
   17.2866  -16.4969    0.0000 P   0  0
   15.3825  -16.5030    0.0000 N   0  0
   17.2929  -15.1464    0.0000 O   0  0
   17.2866  -17.8535    0.0000 O   0  0
   14.2001  -17.1689    0.0000 C   0  0
   13.0239  -16.4844    0.0000 C   0  0
   14.1876  -18.5380    0.0000 C   0  0
   11.8415  -17.1502    0.0000 C   0  0
   13.0301  -15.1276    0.0000 C   0  0
   12.9990  -19.2164    0.0000 C   0  0
   11.8291  -18.5131    0.0000 C   0  0
   14.2125  -14.4619    0.0000 O   0  0
   11.8601  -14.4494    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 29 30  2  0
M  END
> <Source_Id>
C03293

> <Synonyms>
N-Adenylylanthranilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Adenylylanthranilate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)Nc4ccccc4C(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
2432

> <Molecular_Formula>
C17H19N6O8P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.100201

$$$$

  SciTegic01210910582D

 19 18  0  0  1  0            999 V2000
   29.3682  -23.7800    0.0000 C   0  0  1  0  0  0
   29.4254  -25.4989    0.0000 N   0  0
   28.2223  -23.0098    0.0000 C   0  0
   30.6604  -23.3216    0.0000 C   0  0
   29.4318  -26.8866    0.0000 C   0  0
   26.9173  -23.4745    0.0000 C   0  0
   31.7935  -24.1238    0.0000 O   0  0
   30.6604  -21.9532    0.0000 O   0  0
   28.2351  -27.5740    0.0000 C   0  0
   30.6287  -27.5803    0.0000 O   0  0
   25.7588  -22.7361    0.0000 C   0  0
   27.0320  -26.8866    0.0000 C   0  0
   24.5494  -23.3790    0.0000 N   0  0
   25.8352  -27.5740    0.0000 C   0  0
   23.3589  -22.6597    0.0000 C   0  0
   25.8415  -28.9617    0.0000 O   0  0
   24.6384  -26.8801    0.0000 O   0  0
   22.1750  -23.2963    0.0000 N   0  0
   23.3781  -21.2402    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
M  END
> <Source_Id>
C03296

> <Synonyms>
N2-Succinyl-L-arginine
 (2S)-2-(3-Carboxypropanoylamino)-5- (diaminomethylideneamino)pentanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-Succinyl-L-arginine

> <Canonical_Smiles>
NC(=N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
2433

> <Molecular_Formula>
C10H18N4O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.127721

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   12.1482   -8.9384    0.0000 C   0  0
   11.4447   -8.5349    0.0000 C   0  0
   12.1482   -9.6763    0.0000 C   0  0
   13.4309   -8.9384    0.0000 N   0  0
   10.7378   -8.9384    0.0000 C   0  0  1  0  0  0
   12.7861  -10.0453    0.0000 N   0  0
   13.4309   -9.6763    0.0000 C   0  0
   10.0378   -8.5349    0.0000 C   0  0
   10.7378   -9.7522    0.0000 N   0  0
    9.3309   -8.9384    0.0000 O   0  0
   10.0378   -7.7177    0.0000 O   0  0
   10.0233  -10.1647    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C03298

> <Synonyms>
Nalpha-Methylhistidine
 N-Methyl-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nalpha-Methylhistidine

> <Canonical_Smiles>
CN[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
2434

> <Molecular_Formula>
C7H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.085127

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   27.5676  -16.1828    0.0000 C   0  0  1  0  0  0
   26.3601  -16.8826    0.0000 O   0  0
   28.7810  -16.8769    0.0000 C   0  0
   27.5676  -14.7885    0.0000 C   0  0
   25.1584  -16.1944    0.0000 C   0  0
   28.7866  -18.2709    0.0000 N   0  3
   28.7692  -14.0827    0.0000 C   0  0
   23.9509  -16.8885    0.0000 C   0  0
   25.1526  -14.7944    0.0000 O   0  0
   30.0638  -18.8956    0.0000 C   0  0
   27.5793  -18.9709    0.0000 C   0  0
   29.2096  -19.7175    0.0000 C   0  0
   29.9825  -14.7768    0.0000 O   0  5
   28.7692  -12.6884    0.0000 O   0  0
   22.7493  -16.2002    0.0000 C   0  0
   21.5417  -16.9002    0.0000 C   0  0
   20.3342  -16.2059    0.0000 C   0  0
   19.1326  -16.9059    0.0000 C   0  0
   17.9251  -16.2118    0.0000 C   0  0
   16.7176  -16.9118    0.0000 C   0  0
   15.5158  -16.2236    0.0000 C   0  0
   14.3083  -16.9176    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  CHG  2   6   1  13  -1
M  END
> <Source_Id>
C03299
LMFA07070006

> <Synonyms>
O-Decanoyl-L-carnitine
LMFA07070006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
O-Decanoyl-L-carnitine

> <Canonical_Smiles>
CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
2435

> <Molecular_Formula>
C17H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.240959

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   21.4156  -16.8606    0.0000 C   0  0
   21.4097  -18.2696    0.0000 C   0  0
   22.6266  -16.1735    0.0000 C   0  0
   20.0764  -16.4239    0.0000 N   0  0
   20.0705  -18.7004    0.0000 N   0  0
   22.6266  -18.9683    0.0000 N   0  0
   23.8377  -16.8663    0.0000 N   0  0
   22.6266  -14.7761    0.0000 N   0  0
   19.2555  -17.5650    0.0000 C   0  0
   23.8377  -18.2696    0.0000 C   0  0
   21.4156  -14.0715    0.0000 C   0  0
   21.4156  -12.6742    0.0000 C   0  0
   20.2103  -11.9755    0.0000 C   0  0
   18.9934  -12.6742    0.0000 C   0  0
   20.2103  -10.5781    0.0000 C   0  0
   17.7765  -11.9755    0.0000 O   0  0
   16.5655  -12.6683    0.0000 C   0  0  1  0  0  0
   16.5655  -14.0715    0.0000 C   0  0  1  0  0  0
   15.3602  -11.9755    0.0000 O   0  0
   15.3602  -14.7702    0.0000 C   0  0  2  0  0  0
   17.7765  -14.7702    0.0000 O   0  0
   14.1433  -12.6683    0.0000 C   0  0
   14.1433  -14.0715    0.0000 C   0  0  1  0  0  0
   15.3602  -16.1676    0.0000 O   0  0
   12.9264  -14.7702    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 17 16  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 20 23  1  0
 20 24  1  1
 23 25  1  6
  5  9  1  0
  7 10  1  0
 22 23  1  0
M  END
> <Source_Id>
C03300

> <Synonyms>
O-beta-D-Xylosylzeatin
 O-beta-D-Xyloxylzeatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-beta-D-Xylosylzeatin

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2[nH]cnc12)\CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O

> <MMDid>
2436

> <Molecular_Formula>
C15H21N5O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.15427

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   16.3766  -14.9678    0.0000 C   0  0
   16.3766  -13.5911    0.0000 C   0  0
   17.5900  -15.6655    0.0000 C   0  0
   15.1823  -15.6719    0.0000 C   0  0
   17.5774  -12.8870    0.0000 C   0  0
   15.1823  -12.9058    0.0000 C   0  0
   18.7332  -14.9363    0.0000 C   0  0
   13.9940  -14.9678    0.0000 C   0  0
   18.7843  -13.5785    0.0000 C   0  0
   13.9940  -13.5911    0.0000 C   0  0
   20.3998  -12.7235    0.0000 N   0  0
   21.5817  -13.4024    0.0000 C   0  0
   21.5881  -14.7162    0.0000 C   0  0
   22.8139  -12.7235    0.0000 O   0  0
   22.6693  -15.5587    0.0000 C   0  0
   20.4440  -15.3576    0.0000 N   0  0
   22.2229  -16.7971    0.0000 C   0  0
   20.8399  -16.7845    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
  7  9  2  0
  8 10  1  0
 17 18  1  0
M  END
> <Source_Id>
C03305

> <Synonyms>
Prolyl-2-naphthylamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prolyl-2-naphthylamide

> <Canonical_Smiles>
O=C(Nc1ccc2ccccc2c1)C3CCCN3

> <MMDid>
2437

> <Molecular_Formula>
C15H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.126263

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    9.6875   -5.3833    0.0000 C   0  0  1  0  0  0
   10.3915   -4.9779    0.0000 N   0  0
   10.3909   -4.1711    0.0000 C   0  0
    9.6944   -3.7663    0.0000 C   0  0
   10.3870   -7.9578    0.0000 C   0  0  2  0  0  0
   10.3870   -7.1682    0.0000 C   0  0  1  0  0  0
   11.0626   -8.3598    0.0000 C   0  0  2  0  0  0
    9.7070   -8.3495    0.0000 C   0  0
   11.0626   -6.7732    0.0000 C   0  0
    9.6904   -6.7648    0.0000 C   0  0
   11.0669   -9.1658    0.0000 O   0  0
   11.7495   -7.9578    0.0000 O   0  0
    9.0306   -7.9509    0.0000 C   0  0
   11.7495   -7.1682    0.0000 C   0  0
   11.0592   -5.9940    0.0000 C   0  0
   11.7391   -5.6030    0.0000 O   0  0
   10.3801   -5.6065    0.0000 O   0  0
   12.4155   -5.9940    0.0000 C   0  0
    8.9869   -4.9729    0.0000 C   0  0
    8.9939   -4.1642    0.0000 C   0  0
    8.2882   -5.3776    0.0000 N   0  0
    7.5883   -4.9608    0.0000 C   0  0
    7.5993   -4.1545    0.0000 C   0  0
    6.9092   -3.7439    0.0000 C   0  0
    6.2040   -4.1355    0.0000 C   0  0
    6.1931   -4.9460    0.0000 C   0  0
    6.8873   -5.3566    0.0000 C   0  0
  5  8  1  6
  6  9  1  0
  6 10  1  6
  7 11  1  1
  7 12  1  0
  8 13  2  0
  9 14  2  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 12 14  1  0
  1 10  1  1
 19 20  2  0
 20  4  1  0
  3  4  1  0
 22 21  1  0
 21 19  1  0
 20 23  1  0
  1 19  1  0
  1  2  1  0
  2  3  1  0
  5  6  1  0
  5  7  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <Source_Id>
C03309

> <Synonyms>
Strictosidine aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Strictosidine aglycone

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]2NCCc3c2[nH]c4ccccc34

> <MMDid>
2438

> <Molecular_Formula>
C21H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.173608

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0828    0.1414    0.0000 C   0  0
    0.5690    0.5138    0.0000 C   0  0
   -0.0828   -0.6103    0.0000 C   0  0
   -0.7310    0.5207    0.0000 S   0  0
    1.2172    0.1379    0.0000 C   0  0
   -1.3759   -0.6103    0.0000 C   0  0
   -1.3759    0.1414    0.0000 C   0  0
    1.8655   -0.2379    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  3  0
  6  7  2  0
M  END
> <Source_Id>
C03311

> <Synonyms>
Thien-2-ylacetonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thien-2-ylacetonitrile

> <Canonical_Smiles>
N#CCc1cccs1

> <MMDid>
2439

> <Molecular_Formula>
C6H5NS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.01427

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   19.3758  -14.4165    0.0000 N   0  0
   21.6977  -14.4165    0.0000 C   0  0
   18.0962  -16.2204    0.0000 C   0  0  2  0  0  0
   19.3758  -13.0759    0.0000 C   0  0
   21.6977  -13.0759    0.0000 C   0  0
   22.8616  -15.0931    0.0000 N   0  0
   17.0174  -15.4465    0.0000 O   0  0
   17.6877  -17.4879    0.0000 C   0  0  1  0  0  0
   20.5397  -12.3994    0.0000 N   0  0
   18.3001  -12.4116    0.0000 O   0  0
   22.8616  -12.4116    0.0000 C   0  0
   24.0073  -14.4165    0.0000 C   0  0
   15.9571  -16.2204    0.0000 C   0  0  1  0  0  0
   16.3593  -17.4879    0.0000 C   0  0  1  0  0  0
   18.3978  -18.5604    0.0000 O   0  0
   24.0073  -13.0759    0.0000 N   0  0
   22.8616  -11.1591    0.0000 O   0  0
   25.2290  -15.1447    0.0000 O   0  0
   14.6956  -15.8060    0.0000 C   0  0
   15.5732  -18.5544    0.0000 O   0  0
   14.4275  -14.5079    0.0000 O   0  0
   13.0929  -14.5019    0.0000 P   0  0
   11.7704  -14.5019    0.0000 O   0  0
   13.0929  -13.1795    0.0000 O   0  0
   13.0868  -15.8304    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  2  0
 13 19  1  1
 14 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  5  9  1  0
 12 16  1  0
 13 14  1  0
M  END
> <Source_Id>
C03312

> <Synonyms>
Urate D-ribonucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urate D-ribonucleotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C(=O)NC3=C2NC(=O)NC3=O

> <MMDid>
2440

> <Molecular_Formula>
C10H13N4O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.036933

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
    8.7625  -14.1360    0.0000 C   0  0
    8.7625  -15.5433    0.0000 C   0  0
    9.9862  -13.4153    0.0000 C   0  0
    7.5457  -13.4358    0.0000 C   0  0
    9.9998  -16.2502    0.0000 C   0  0
    7.5457  -16.2569    0.0000 C   0  0
   11.2166  -14.1224    0.0000 C   0  0
    9.9795  -12.0216    0.0000 O   0  0
    6.3356  -14.1360    0.0000 C   0  0
   11.1963  -15.6180    0.0000 C   0  0
    9.9931  -17.6439    0.0000 O   0  0
    6.3356  -15.5433    0.0000 C   0  0
   12.4200  -13.4222    0.0000 C   0  0
   12.4336  -16.2433    0.0000 C   0  0
   13.6368  -14.1155    0.0000 C   0  0
   14.8402  -13.4086    0.0000 C   0  0
   16.0502  -14.1019    0.0000 C   0  0
   14.8333  -12.0149    0.0000 C   0  0
   17.2534  -13.4019    0.0000 C   0  0
   18.4635  -14.0952    0.0000 C   0  0
   19.6669  -13.3883    0.0000 C   0  0  1  0  0  0
   20.8768  -14.0816    0.0000 C   0  0
   19.6600  -11.9946    0.0000 C   0  0
   22.0802  -13.3814    0.0000 C   0  0
   23.2903  -14.0680    0.0000 C   0  0
   24.5003  -13.3678    0.0000 C   0  0  1  0  0  0
   25.7104  -14.0611    0.0000 C   0  0
   24.4934  -11.9741    0.0000 C   0  0
   26.9136  -13.3610    0.0000 C   0  0
   28.1237  -14.0475    0.0000 C   0  0
   29.3271  -13.3474    0.0000 C   0  0
   30.5372  -14.0408    0.0000 C   0  0
   29.3202  -11.9538    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C03313

> <Synonyms>
Phylloquinol
 Vitamin K1 hydroquinone
 Phytonadiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phylloquinol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\Cc1c(C)c(O)c2ccccc2c1O)\C

> <MMDid>
2441

> <Molecular_Formula>
C31H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.36543

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.8555  -14.1142    0.0000 C   0  0
   17.8555  -15.4553    0.0000 C   0  0
   20.1778  -14.1142    0.0000 N   0  0
   16.6973  -13.4499    0.0000 C   0  0
   19.0197  -16.1318    0.0000 N   0  0
   16.6973  -16.1318    0.0000 N   0  0
   20.1778  -15.4553    0.0000 C   0  0
   15.5454  -14.1142    0.0000 N   0  0
   16.7613  -12.1972    0.0000 O   0  0
   15.5454  -15.4553    0.0000 C   0  0
   21.3298  -16.1196    0.0000 C   0  0
   14.3934  -16.1136    0.0000 O   0  0
   21.3238  -17.5823    0.0000 O   0  0
   22.4697  -15.4491    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  7 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  2  0
  5  7  2  0
  8 10  1  0
M  END
> <Source_Id>
C03314
XANTHINE-8-CARBOXYLATE

> <Synonyms>
Xanthine-8-carboxylate
xanthine-8-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Xanthine-8-carboxylate

> <Canonical_Smiles>
OC(=O)c1nc2NC(=O)NC(=O)c2[nH]1

> <MMDid>
2442

> <Molecular_Formula>
C6H4N4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.023256

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    8.8171  -11.5191    0.0000 C   0  0  2  0  0  0
    9.2378  -10.3122    0.0000 N   0  0
    8.1516  -11.0467    0.0000 O   0  0
    8.5620  -12.2949    0.0000 C   0  0
    8.5413   -9.8984    0.0000 C   0  0
    9.9585   -9.8984    0.0000 C   0  0
    7.5033  -11.5191    0.0000 C   0  0  1  0  0  0
    7.7447  -12.2949    0.0000 C   0  0  1  0  0  0
    8.5413   -9.0777    0.0000 N   0  0
    7.8344  -10.2984    0.0000 O   0  0
    9.9585   -9.0777    0.0000 C   0  0
    6.7309  -11.2674    0.0000 C   0  0
    7.2689  -12.9467    0.0000 O   0  0
    9.2447   -8.6674    0.0000 C   0  0
   10.6551   -8.6674    0.0000 C   0  0
    6.1240  -11.8087    0.0000 O   0  0
    9.2378   -7.8605    0.0000 O   0  0
    5.3102  -11.8018    0.0000 P   0  0
    4.4999  -11.8018    0.0000 O   0  0
    5.3102  -10.9949    0.0000 O   0  0
    5.3102  -12.6156    0.0000 O   0  0
    3.6895  -11.8018    0.0000 P   0  0
    2.8792  -11.8087    0.0000 O   0  0
    3.6895  -10.9949    0.0000 O   0  0
    3.6895  -12.6156    0.0000 O   0  0
    2.1723  -12.2087    0.0000 C   0  0
    2.1723  -13.0225    0.0000 C   0  0  1  0  0  0
    1.4654  -11.8087    0.0000 O   0  0
    1.4654  -13.4294    0.0000 C   0  0  1  0  0  0
    2.8792  -13.4294    0.0000 O   0  0
    0.7620  -12.2087    0.0000 C   0  0  2  0  0  0
    0.7620  -13.0225    0.0000 C   0  0  2  0  0  0
    1.4654  -14.2398    0.0000 O   0  0
    0.0689  -11.8087    0.0000 C   0  0
    0.0689  -13.4294    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  6
 32 35  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C03319
HMDB06354

> <Synonyms>
dTDP-6-deoxy-L-mannose
 dTDP-L-rhamnose
Deoxythymidine diphosphate-l-rhamnose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dTDP-6-deoxy-L-mannose

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2443

> <Molecular_Formula>
C16H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.080847

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   12.7946  -18.3652    0.0000 C   0  0  1  0  0  0
   13.4118  -18.9066    0.0000 O   0  0
   14.1325  -18.9032    0.0000 C   0  0
   14.4877  -18.2756    0.0000 C   0  0
   14.4773  -19.5342    0.0000 O   0  0
   15.2153  -18.2721    0.0000 C   0  0
   14.1256  -17.6514    0.0000 C   0  0
   15.5773  -18.8997    0.0000 C   0  0
   15.5705  -17.6445    0.0000 C   0  0
   14.4842  -17.0239    0.0000 O   0  0
   16.3015  -18.8963    0.0000 C   0  0
   16.2911  -17.6411    0.0000 C   0  0
   16.6567  -18.2687    0.0000 C   0  0
   11.0601  -17.2445    0.0000 C   0  0
   10.3222  -16.9342    0.0000 N   0  0
   12.2394  -17.2376    0.0000 C   0  0
   10.4084  -17.8893    0.0000 C   0  0
   11.0567  -17.9893    0.0000 C   0  0
   10.4084  -18.3686    0.0000 C   0  0
   12.1463  -17.9893    0.0000 C   0  0
   10.3166  -16.1083    0.0000 C   0  0
    9.6083  -18.1500    0.0000 O   0  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  4  7  1  0
  6  8  2  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 16  1  1  0
 17 19  1  0
 18 20  1  0
 18 19  1  0
  1 20  1  0
 15 21  1  0
  6  9  1  0
 19 22  1  0
M  END
> <Source_Id>
C03325

> <Synonyms>
(6S)-Hydroxyhyoscyamine
 (6S)-6-Hydroxyhyoscyamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6S)-Hydroxyhyoscyamine

> <Canonical_Smiles>
CN1C2C[C@@H](CC1C(O)C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
2444

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910582D

 26 25  0  0  1  0            999 V2000
   17.1448  -14.6332    0.0000 C   0  0  2  0  0  0
   18.3991  -14.1907    0.0000 C   0  0
   16.0503  -13.8831    0.0000 C   0  0
   17.1940  -16.0929    0.0000 N   0  0
   19.3399  -14.8485    0.0000 N   0  0
   18.3991  -12.8747    0.0000 O   0  0
   14.7835  -14.3381    0.0000 C   0  0
   16.0626  -16.8062    0.0000 C   0  0
   21.0678  -14.0614    0.0000 C   0  0  1  0  0  0
   13.9350  -13.3112    0.0000 C   0  0
   16.0109  -18.1837    0.0000 C   0  0
   14.8819  -16.1790    0.0000 O   0  0
   22.1192  -14.9161    0.0000 C   0  0
   21.0739  -12.6594    0.0000 C   0  0
   12.6991  -13.7540    0.0000 C   0  0
   22.1192  -16.4596    0.0000 N   0  0
   23.2569  -14.2151    0.0000 O   0  0
   11.8505  -12.7395    0.0000 N   0  0
   23.8901  -17.2159    0.0000 C   0  0  1  0  0  0
   12.3055  -11.4850    0.0000 C   0  0
   23.8964  -18.6487    0.0000 C   0  0
   25.1692  -16.4411    0.0000 C   0  0
   11.6415  -10.3043    0.0000 C   0  0
   13.7259  -11.1100    0.0000 O   0  0
   22.8510  -19.3188    0.0000 O   0  0
   25.0831  -19.2573    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  6
 10 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 19 16  1  6
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  2  0
M  END
> <Source_Id>
C03326

> <Synonyms>
(Ac)2-L-Lys-D-Ala-D-Ala
 (Ac)2-L-lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Ac)2-L-Lys-D-Ala-D-Ala

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C)C(=O)O

> <MMDid>
2445

> <Molecular_Formula>
C16H28N4O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.200886

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   19.0156  -13.7241    0.0000 C   0  0  2  0  0  0
   17.8044  -14.4200    0.0000 C   0  0
   19.0092  -15.1159    0.0000 C   0  0
   20.2335  -14.4200    0.0000 C   0  0
   19.0285  -12.3196    0.0000 O   0  0
   16.5930  -13.7241    0.0000 C   0  0
   17.7915  -15.8117    0.0000 C   0  0
   20.2335  -15.8246    0.0000 O   0  0
   21.4447  -13.7241    0.0000 O   0  0
   16.5930  -12.3196    0.0000 O   0  0
   15.3816  -14.4264    0.0000 O   0  0
   17.7850  -17.2099    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
M  END
> <Source_Id>
C03328

> <Synonyms>
(R)-2-(n-Propyl)-malate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-(n-Propyl)-malate

> <Canonical_Smiles>
CCC[C@@](O)(CC(=O)O)C(=O)O

> <MMDid>
2446

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   -0.2552    0.2655    0.0000 C   0  0  1  0  0  0
   -0.9793    0.6655    0.0000 C   0  0
    0.4586    0.6828    0.0000 N   0  0
   -0.2517   -0.5552    0.0000 C   0  0
   -0.9862    1.4966    0.0000 C   0  0
   -1.6897    0.2379    0.0000 C   0  0
    1.1759    0.2793    0.0000 C   0  0
    0.4483    1.5103    0.0000 C   0  0
    0.4724   -0.9655    0.0000 C   0  0
   -1.7138    1.9035    0.0000 C   0  0
   -0.2724    1.9207    0.0000 C   0  0
   -2.4172    0.6414    0.0000 C   0  0
    1.1828   -0.5448    0.0000 C   0  0
    0.4759   -1.7897    0.0000 C   0  0
   -2.4310    1.4724    0.0000 C   0  0
   -3.2034    0.3724    0.0000 O   0  0
    1.9000   -0.9552    0.0000 C   0  0
    1.1966   -2.1931    0.0000 C   0  0
   -3.2241    1.7207    0.0000 O   0  0
   -3.7034    1.0379    0.0000 C   0  0
    1.9069   -1.7793    0.0000 C   0  0
    2.6138   -0.5310    0.0000 O   0  0
    2.6241   -2.1897    0.0000 O   0  0
    3.3310   -0.9379    0.0000 C   0  0
    3.3448   -1.7724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
 19 20  1  0
M  END
> <Source_Id>
C03329

> <Synonyms>
(S)-Canadine
 (S)-Tetrahydroberberine
 (13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3- benzodioxolo[5,6-a]quinolizine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Canadine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <MMDid>
2447

> <Molecular_Formula>
C20H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.147059

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   19.6629  -14.7668    0.0000 C   0  0
   18.4403  -14.0690    0.0000 C   0  0
   19.6629  -16.1750    0.0000 C   0  0
   20.8663  -14.0625    0.0000 O   0  0
   17.2369  -14.7668    0.0000 C   0  0
   18.4403  -12.6736    0.0000 C   0  0
   18.4403  -16.8854    0.0000 C   0  0
   20.8728  -16.8663    0.0000 O   0  0
   17.2369  -16.1750    0.0000 C   0  0
   16.0271  -16.8598    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C03338
CPD-616

> <Synonyms>
2,3,5-Trihydroxytoluene
2,3,5-trihydroxytoluene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3,5-Trihydroxytoluene

> <Canonical_Smiles>
Cc1cc(O)cc(O)c1O

> <MMDid>
2448

> <Molecular_Formula>
C7H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.047345

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.6276   -1.2345    0.0000 P   0  0
   -0.6138   -0.4448    0.0000 O   0  0
   -1.4483   -1.2345    0.0000 O   0  0
    0.2034   -1.2483    0.0000 O   0  0
   -0.6379   -2.0172    0.0000 O   0  0
   -0.6138    0.4069    0.0000 C   0  0
   -1.3517    0.8310    0.0000 C   0  0
    0.1207    0.8310    0.0000 C   0  0
   -2.0897    0.4069    0.0000 O   0  0
   -1.3517    1.6828    0.0000 O   0  0
    0.8586    0.4069    0.0000 O   0  0
    1.6793    0.4069    0.0000 P   0  0
    2.5103    0.3931    0.0000 O   0  0
    1.6897    1.1966    0.0000 O   0  0
    1.6690   -0.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C03339
23-DIPHOSPHOGLYCERATE

> <Synonyms>
2,3-Bisphosphoglycerate
 Greenwald ester
2,3-diphosphoglycerate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Bisphosphoglycerate

> <Canonical_Smiles>
OC(=O)C(COP(=O)(O)O)OP(=O)(O)O

> <MMDid>
2449

> <Molecular_Formula>
C3H8O10P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.959274

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   17.0344  -14.0956    0.0000 C   0  0  1  0  0  0
   16.3091  -14.5158    0.0000 N   0  0
   17.0344  -13.2578    0.0000 C   0  0
   17.7452  -14.5055    0.0000 C   0  0
   15.5941  -14.0956    0.0000 C   0  0
   16.3091  -12.8444    0.0000 C   0  0
   17.7452  -15.3322    0.0000 O   0  0
   18.4600  -14.0887    0.0000 O   0  0
   15.5941  -13.2578    0.0000 C   0  0
   14.8798  -14.5055    0.0000 C   0  0
   14.1650  -14.0810    0.0000 O   0  0
   14.8798  -15.3288    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6  9  2  0
M  END
> <Source_Id>
C03340

> <Synonyms>
L-2,3-Dihydrodipicolinate
 Dihydrodipicolinic acid
 Dihydrodipicolinate
 2,3-Dihydrodipicolinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2,3-Dihydrodipicolinate

> <Canonical_Smiles>
OC(=O)[C@@H]1CC=CC(=N1)C(=O)O

> <MMDid>
2450

> <Molecular_Formula>
C7H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.037509

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    5.4070  -11.8645    0.0000 C   0  0  2  0  0  0
    4.7004  -12.2737    0.0000 C   0  0
    6.1171  -12.2737    0.0000 C   0  0
    5.4070  -11.0461    0.0000 N   0  0
    3.9904  -11.8645    0.0000 C   0  0
    6.1344  -13.1549    0.0000 O   0  0
    6.8195  -11.8611    0.0000 O   0  0
    3.2879  -12.2737    0.0000 C   0  0
    3.9904  -11.0461    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C03341
C03341

> <Synonyms>
2-Amino-4-oxopentanoic acid
 2-Amino-4-oxopentanoate
2-Amino-4-oxopentanoic acid

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Amino-4-oxopentanoic acid

> <Canonical_Smiles>
CC(=O)C[C@@H](N)C(=O)O

> <MMDid>
2451

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   16.6088  -13.0543    0.0000 C   0  0
   15.3819  -12.3606    0.0000 C   0  0
   17.8166  -12.3542    0.0000 C   0  0
   16.6025  -14.4483    0.0000 C   0  0
   14.1742  -13.0543    0.0000 C   0  0
   15.3756  -10.8902    0.0000 C   0  0
   19.0243  -13.0480    0.0000 O   0  0
   17.8737  -11.0302    0.0000 O   0  0
   15.3819  -15.1806    0.0000 C   0  0
   14.1742  -14.4677    0.0000 C   0  0
   16.5897  -10.1899    0.0000 O   0  0
   14.1614  -10.1965    0.0000 O   0  0
   20.2318  -13.7482    0.0000 C   0  0
   20.2318  -15.1486    0.0000 C   0  0
   21.4461  -15.8487    0.0000 C   0  0
   19.0243  -15.8487    0.0000 C   0  0
   21.4461  -17.2492    0.0000 C   0  0
   19.0243  -17.2427    0.0000 C   0  0
   22.6538  -17.9429    0.0000 C   0  0
   22.6538  -19.3433    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  9 10  2  0
M  END
> <Source_Id>
C03343
2-ETHYLHEXYL-PHTHALATE

> <Synonyms>
2-Ethylhexyl phthalate
2-ethylhexyl phthalate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Ethylhexyl phthalate

> <Canonical_Smiles>
CCCCC(CC)COC(=O)c1ccccc1C(=O)O

> <MMDid>
2452

> <Molecular_Formula>
C16H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.15181

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.5034    2.8276    0.0000 N   0  0
    0.1931    1.5276    0.0000 C   0  0  1  0  0  0
   -0.8069    2.8276    0.0000 C   0  0
    0.5069    3.5862    0.0000 C   0  0
   -0.0345    0.8207    0.0000 C   0  0  1  0  0  0
   -0.4276    1.9759    0.0000 O   0  0
   -0.8069    3.5862    0.0000 C   0  0
   -1.4655    2.4448    0.0000 N   0  0
   -0.1517    3.9690    0.0000 N   0  0
   -0.8000    0.8207    0.0000 C   0  0  1  0  0  0
    0.4069    0.2138    0.0000 O   0  0
   -1.0379    1.5379    0.0000 C   0  0  1  0  0  0
   -1.4655    3.9621    0.0000 C   0  0
   -2.1138    2.8276    0.0000 C   0  0
   -1.1828    0.2828    0.0000 O   0  0
   -1.7414    1.7586    0.0000 C   0  0
   -2.1138    3.5862    0.0000 N   0  0
   -1.4655    4.7138    0.0000 N   0  0
   -1.9828    0.2897    0.0000 P   0  0
   -2.7655    1.2724    0.0000 O   0  0
   -2.0000    1.0035    0.0000 O   0  0
   -2.7138    0.2690    0.0000 O   0  0
   -1.9862   -0.4655    0.0000 O   0  0
   -3.9621    1.2586    0.0000 P   0  0
   -3.9621   -0.3276    0.0000 O   0  0
   -3.9552    2.0172    0.0000 O   0  0
   -4.7172    1.2724    0.0000 O   0  0
   -3.9586   -1.8586    0.0000 P   0  0
   -3.1759   -1.8414    0.0000 O   0  0
   -3.9724   -2.7448    0.0000 O   0  0
   -4.7103   -1.8448    0.0000 O   0  0
   -2.5310   -1.4690    0.0000 C   0  0
   -1.8793   -1.8448    0.0000 C   0  0
   -0.9172   -1.5483    0.0000 C   0  0
   -1.8897   -2.5103    0.0000 C   0  0
   -1.8966   -1.0690    0.0000 C   0  0
   -0.2690   -1.9207    0.0000 C   0  0
   -0.9172   -0.7966    0.0000 O   0  0
    0.3793   -1.5483    0.0000 N   0  0
   -0.2690   -2.6724    0.0000 O   0  0
    1.0310   -1.9207    0.0000 C   0  0
    1.6793   -1.5483    0.0000 C   0  0
    2.3276   -1.9207    0.0000 C   0  0
    2.9793   -1.5483    0.0000 N   0  0
    2.3276   -2.6724    0.0000 O   0  0
    3.6276   -1.9207    0.0000 C   0  0
    4.2759   -1.5483    0.0000 C   0  0
    4.9276   -1.9207    0.0000 S   0  0
    5.5759   -1.5448    0.0000 C   0  0
    6.2241   -1.9207    0.0000 C   0  0
    5.5759   -0.7966    0.0000 O   0  0
    6.8759   -1.5448    0.0000 C   0  0
    6.2276   -2.6724    0.0000 C   0  0
    7.5241   -1.9207    0.0000 C   0  0
    6.8759   -0.7966    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C03344

> <Synonyms>
2-Methylacetoacetyl-CoA
 2-Methyl-3-acetoacetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylacetoacetyl-CoA

> <Canonical_Smiles>
CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2453

> <Molecular_Formula>
C26H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.151995

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6310    2.8138    0.0000 N   0  0
    0.3207    1.5103    0.0000 C   0  0  1  0  0  0
   -0.6793    2.8138    0.0000 C   0  0
    0.6345    3.5724    0.0000 C   0  0
    0.0931    0.8069    0.0000 C   0  0  1  0  0  0
   -0.3000    1.9586    0.0000 O   0  0
   -0.6793    3.5724    0.0000 C   0  0
   -1.3379    2.4310    0.0000 N   0  0
   -0.0241    3.9552    0.0000 N   0  0
   -0.6724    0.8069    0.0000 C   0  0  1  0  0  0
    0.5345    0.2000    0.0000 O   0  0
   -0.9103    1.5207    0.0000 C   0  0  1  0  0  0
   -1.3379    3.9483    0.0000 C   0  0
   -1.9862    2.8138    0.0000 C   0  0
   -1.0552    0.2690    0.0000 O   0  0
   -1.6138    1.7414    0.0000 C   0  0
   -1.9862    3.5724    0.0000 N   0  0
   -1.3379    4.6966    0.0000 N   0  0
   -1.8552    0.2759    0.0000 P   0  0
   -2.6379    1.2586    0.0000 O   0  0
   -1.8724    0.9862    0.0000 O   0  0
   -2.5862    0.2552    0.0000 O   0  0
   -1.8586   -0.4793    0.0000 O   0  0
   -3.8345    1.2448    0.0000 P   0  0
   -3.8345   -0.3414    0.0000 O   0  0
   -3.8276    2.0035    0.0000 O   0  0
   -4.5897    1.2586    0.0000 O   0  0
   -3.8310   -1.8724    0.0000 P   0  0
   -3.0483   -1.8552    0.0000 O   0  0
   -3.8448   -2.7586    0.0000 O   0  0
   -4.5828   -1.8586    0.0000 O   0  0
   -2.4035   -1.4828    0.0000 C   0  0
   -1.7517   -1.8586    0.0000 C   0  0
   -0.7897   -1.5621    0.0000 C   0  0
   -1.7621   -2.5241    0.0000 C   0  0
   -1.7690   -1.0828    0.0000 C   0  0
   -0.1414   -1.9379    0.0000 C   0  0
   -0.7931   -0.8138    0.0000 O   0  0
    0.5069   -1.5621    0.0000 N   0  0
   -0.1414   -2.6862    0.0000 O   0  0
    1.1586   -1.9379    0.0000 C   0  0
    1.8069   -1.5621    0.0000 C   0  0
    2.4552   -1.9379    0.0000 C   0  0
    3.1069   -1.5621    0.0000 N   0  0
    2.4552   -2.6862    0.0000 O   0  0
    3.7552   -1.9379    0.0000 C   0  0
    4.4034   -1.5621    0.0000 C   0  0
    5.0517   -1.9379    0.0000 S   0  0
    5.7035   -1.5621    0.0000 C   0  0
    6.3517   -1.9345    0.0000 C   0  0
    5.7035   -0.8103    0.0000 O   0  0
    7.0000   -1.5621    0.0000 C   0  0
    6.3517   -2.6862    0.0000 C   0  0
    7.6517   -1.9345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C03345
HMDB02054

> <Synonyms>
2-Methylbut-2-enoyl-CoA
 trans-2-Methylbut-2-enoyl-CoA
 Tiglyl-CoA
 (E)-2-Methylcrotonoyl-CoA
 Methylcrotonoyl-CoA
 Methylcrotonyl-CoA
 Tigloyl-CoA
 2-Methylcrotanoyl-CoA
Tiglyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylbut-2-enoyl-CoA

> <Canonical_Smiles>
C\C=C(/C)\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2454

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   17.8674  -13.8070    0.0000 C   0  0
   17.8674  -15.2201    0.0000 C   0  0
   16.6480  -13.1102    0.0000 C   0  0
   19.0740  -13.1102    0.0000 C   0  0
   16.6480  -15.9233    0.0000 C   0  0
   15.4412  -13.8070    0.0000 C   0  0
   20.1516  -14.0328    0.0000 C   0  0  1  0  0  0
   15.4412  -15.2072    0.0000 C   0  0
   16.6414  -17.2601    0.0000 Cl  0  0
   14.2218  -13.1102    0.0000 Cl  0  0
   21.4744  -13.5619    0.0000 C   0  0
   20.1516  -15.4847    0.0000 N   0  0
   14.2918  -15.8533    0.0000 O   0  0
   22.6100  -14.3878    0.0000 O   0  0
   21.4669  -12.3542    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  1
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  2  0
M  END
> <Source_Id>
C03347

> <Synonyms>
3,5-Dichloro-L-tyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dichloro-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O

> <MMDid>
2455

> <Molecular_Formula>
C9H9Cl2NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.99594942

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   17.1866  -15.4654    0.0000 C   0  0  2  0  0  0
   17.1866  -14.0681    0.0000 C   0  0  1  0  0  0
   18.4037  -16.1736    0.0000 C   0  0
   15.9889  -16.1736    0.0000 O   0  0
   18.4037  -13.3727    0.0000 O   0  0
   15.9889  -13.3727    0.0000 C   0  0
   19.6269  -15.4654    0.0000 C   0  0  1  0  0  0
   19.6269  -14.0681    0.0000 C   0  0  2  0  0  0
   20.8375  -16.1736    0.0000 O   0  0
   20.8375  -13.3727    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  1  0
  7  9  1  1
  8 10  1  1
  7  8  1  0
M  END
> <Source_Id>
C03348

> <Synonyms>
3,6-Dideoxy-L-galactose
 Colitose
 3,6-Dideoxy-L-xylo-hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Dideoxy-L-galactose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O)[C@@H](O)C[C@@H]1O

> <MMDid>
2456

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   26.3407  -17.4530    0.0000 S   0  0
   24.9379  -17.4530    0.0000 C   0  0
   27.7435  -17.4530    0.0000 O   0  0
   26.3407  -16.0502    0.0000 O   0  0
   26.3407  -18.8558    0.0000 O   0  0
   24.2365  -18.6678    0.0000 C   0  0
   22.8339  -18.6678    0.0000 C   0  0
   22.1420  -19.8658    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C03349
D06202

> <Synonyms>
3-Aminopropanesulfonate
 3-Amino-1-propanesulfonic acid
Tramiprosate (USAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-Aminopropanesulfonate

> <Canonical_Smiles>
NCCCS(=O)(=O)O

> <MMDid>
2457

> <Molecular_Formula>
C3H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.030315

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.7970  -14.4027    0.0000 C   0  0
   19.0124  -15.1001    0.0000 C   0  0
   16.5877  -15.1001    0.0000 C   0  0
   17.7905  -13.0080    0.0000 C   0  0
   19.0124  -16.5075    0.0000 C   0  0
   16.5877  -16.5075    0.0000 C   0  0
   18.9933  -12.3106    0.0000 O   0  0
   17.7970  -17.2177    0.0000 C   0  0
   20.2217  -17.1984    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C03351

> <Synonyms>
3-Hydroxybenzyl alcohol
 3-Hydroxybenzenemethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxybenzyl alcohol

> <Canonical_Smiles>
OCc1cccc(O)c1

> <MMDid>
2458

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.2655    0.1552    0.0000 C   0  0
   -0.3931    0.5310    0.0000 C   0  0
    0.2655   -0.6034    0.0000 C   0  0
   -1.0414    0.1552    0.0000 C   0  0
   -0.3931    1.2793    0.0000 C   0  0
   -0.3931   -0.9862    0.0000 C   0  0
    0.9138   -0.9759    0.0000 O   0  0
   -1.0414   -0.6034    0.0000 C   0  0
    0.2552    1.6552    0.0000 O   0  0
    1.5655   -0.6000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  6  8  2  0
M  END
> <Source_Id>
C03352

> <Synonyms>
3-Methoxybenzyl alcohol
 3-Anise alcohol
 3-Anisyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxybenzyl alcohol

> <Canonical_Smiles>
COc1cccc(CO)c1

> <MMDid>
2459

> <Molecular_Formula>
C8H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.06808

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   18.4204  -13.3704    0.0000 C   0  0
   19.6309  -14.0723    0.0000 C   0  0
   17.2035  -14.0723    0.0000 C   0  0
   19.6309  -15.4696    0.0000 S   0  0
   15.9929  -13.3704    0.0000 N   0  0
   20.8415  -16.1713    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
C03354

> <Synonyms>
3-Methylthiopropanamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylthiopropanamine

> <Canonical_Smiles>
CSCCCN

> <MMDid>
2460

> <Molecular_Formula>
C4H11NS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.06122

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    0.8310    0.8724    0.0000 P   0  0
    0.1172    0.4586    0.0000 O   0  0
    0.8310    1.6965    0.0000 O   0  0
    0.0345    1.0862    0.0000 O   0  0
    1.5448    0.4586    0.0000 O   0  0
    0.1172   -0.3655    0.0000 C   0  0  1  0  0  0
   -0.5966   -0.7793    0.0000 C   0  0  2  0  0  0
    0.8310   -0.7793    0.0000 C   0  0
   -1.3138   -0.3655    0.0000 C   0  0
   -0.5966   -1.6035    0.0000 O   0  0
    1.5448   -0.3655    0.0000 O   0  0
   -2.0276   -0.7793    0.0000 O   0  0
   -1.3138    0.4586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C03356

> <Synonyms>
3-Phospho-D-erythronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Phospho-D-erythronate

> <Canonical_Smiles>
OC[C@@H](OP(=O)(O)O)[C@@H](O)C(=O)O

> <MMDid>
2461

> <Molecular_Formula>
C4H9O8P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.003507

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
    0.0862    2.4724    0.0000 N   0  0
   -0.1793    1.3621    0.0000 C   0  0  2  0  0  0
   -1.0276    2.4724    0.0000 C   0  0
    0.0897    3.1172    0.0000 C   0  0
   -0.7069    1.7448    0.0000 O   0  0
   -0.3724    0.7621    0.0000 C   0  0  1  0  0  0
   -1.0276    3.1172    0.0000 C   0  0
   -1.5897    2.1448    0.0000 N   0  0
   -0.4690    3.4414    0.0000 N   0  0
   -1.2241    1.3724    0.0000 C   0  0  1  0  0  0
   -1.0241    0.7621    0.0000 C   0  0  1  0  0  0
    0.0034    0.2483    0.0000 O   0  0
   -1.5897    3.4379    0.0000 C   0  0
   -2.1414    2.4724    0.0000 C   0  0
   -1.8241    1.5586    0.0000 C   0  0
   -1.3517    0.3034    0.0000 O   0  0
   -2.1414    3.1172    0.0000 N   0  0
   -1.5897    4.0759    0.0000 N   0  0
   -2.6966    1.1483    0.0000 O   0  0
   -2.0310    0.3103    0.0000 P   0  0
   -3.7138    1.1345    0.0000 P   0  0
   -2.0448    0.9172    0.0000 O   0  0
   -2.6552    0.2931    0.0000 O   0  0
   -2.0345   -0.3310    0.0000 O   0  0
   -3.7172   -0.2172    0.0000 O   0  0
   -3.7103    1.7793    0.0000 O   0  0
   -4.3586    1.1448    0.0000 O   0  0
   -3.7103   -1.5172    0.0000 P   0  0
   -3.0483   -1.5035    0.0000 O   0  0
   -3.7241   -2.2724    0.0000 O   0  0
   -4.3552   -1.5069    0.0000 O   0  0
   -2.4966   -1.1862    0.0000 C   0  0
   -1.9448   -1.5069    0.0000 C   0  0
   -1.1241   -1.2552    0.0000 C   0  0
   -1.9310   -2.0724    0.0000 C   0  0
   -1.9310   -0.8207    0.0000 C   0  0
   -0.5724   -1.5724    0.0000 C   0  0
   -1.1241   -0.6138    0.0000 O   0  0
   -0.0172   -1.2552    0.0000 N   0  0
   -0.5724   -2.2103    0.0000 O   0  0
    0.5345   -1.5724    0.0000 C   0  0
    1.0862   -1.2552    0.0000 C   0  0
    1.6414   -1.5724    0.0000 C   0  0
    2.1931   -1.2517    0.0000 N   0  0
    1.6414   -2.2103    0.0000 O   0  0
    2.7448   -1.5724    0.0000 C   0  0
    3.3000   -1.2517    0.0000 C   0  0
    3.8517   -1.5724    0.0000 S   0  0
    4.4034   -1.2517    0.0000 C   0  0
    4.9552   -1.5724    0.0000 C   0  0
    4.4069   -0.6138    0.0000 O   0  0
    5.5103   -1.2517    0.0000 C   0  0
    6.0621   -1.5724    0.0000 C   0  0
    6.6138   -1.2517    0.0000 N   0  0
    7.3655   -1.5897    0.0000 C   0  0
    7.3655   -2.2276    0.0000 C   0  0
    7.9172   -1.2690    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03357

> <Synonyms>
4-Acetamidobutanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Acetamidobutanoyl-CoA

> <Canonical_Smiles>
CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2462

> <Molecular_Formula>
C27H45N8O18P3S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.178544

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.0076  -14.0792    0.0000 C   0  0
   17.7911  -13.3814    0.0000 C   0  0
   19.0076  -15.4881    0.0000 C   0  0
   20.2114  -13.3814    0.0000 C   0  0
   16.5808  -14.0792    0.0000 C   0  0
   17.7846  -11.9919    0.0000 O   0  0
   17.7911  -16.1987    0.0000 C   0  0
   16.5808  -15.4881    0.0000 C   0  0
   17.7846  -17.5882    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7  8  2  0
M  END
> <Source_Id>
C03359

> <Synonyms>
4-Chloro-2-methylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloro-2-methylphenol

> <Canonical_Smiles>
Cc1cc(Cl)ccc1O

> <MMDid>
2463

> <Molecular_Formula>
C7H7ClO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.01854271

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.0103    2.0138    0.0000 P   0  0
   -0.0034    1.1897    0.0000 O   0  0
    0.8586    1.9897    0.0000 O   0  0
   -0.8069    1.9931    0.0000 O   0  0
   -0.0138    2.8379    0.0000 O   0  0
   -0.0034    0.3621    0.0000 C   0  0
   -0.7172   -0.0483    0.0000 C   0  0
    0.7207   -0.0483    0.0000 C   0  0
   -0.7172   -0.8828    0.0000 C   0  0
    0.7207   -0.8828    0.0000 C   0  0
   -0.0034   -1.3035    0.0000 C   0  0
   -0.0034   -2.1276    0.0000 N   0  3
    0.7034   -2.5448    0.0000 O   0  0
   -0.7207   -2.5448    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 11  1  0
M  CHG  2  12   1  14  -1
M  END
> <Source_Id>
C03360
HMDB01300
CPD-194
DB04214

> <Synonyms>
4-Nitrophenyl phosphate
Nitrophenylphosphate
4-nitrophenyl phosphate
4-Nitrophenyl Phosphate

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Nitrophenyl phosphate

> <Canonical_Smiles>
OP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
2464

> <Molecular_Formula>
C6H6NO6P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.993276

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   18.9778  -14.1118    0.0000 C   0  0  1  0  0  0
   18.9778  -15.5042    0.0000 C   0  0  1  0  0  0
   17.7689  -13.4218    0.0000 C   0  0  2  0  0  0
   20.1678  -13.4218    0.0000 O   0  0
   17.7689  -16.2069    0.0000 C   0  0  2  0  0  0
   20.1678  -16.1878    0.0000 O   0  0
   16.5726  -14.1118    0.0000 C   0  0  1  0  0  0
   17.7624  -12.1882    0.0000 O   0  0
   21.5161  -14.3080    0.0000 C   0  0
   16.5726  -15.5042    0.0000 C   0  0  2  0  0  0
   17.7624  -17.5803    0.0000 O   0  0
   15.3826  -13.4218    0.0000 O   0  0
   15.3826  -16.1878    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C03365

> <Synonyms>
5-O-Methyl-myo-inositol
 1D-5-O-Methyl-myo-inositol
 Sequoyitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-Methyl-myo-inositol

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2465

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   16.5176  -15.7386    0.0000 C   0  0
   17.6147  -16.6099    0.0000 C   0  0
   16.5176  -14.3704    0.0000 O   0  0
   15.3493  -16.4680    0.0000 C   0  0
   18.8796  -15.9774    0.0000 C   0  0
   16.5176  -12.9633    0.0000 P   0  0
   14.2521  -15.6160    0.0000 N   0  0
   20.1125  -16.6293    0.0000 C   0  0  1  0  0  0
   16.5176  -11.5563    0.0000 O   0  0
   15.1104  -12.9633    0.0000 O   0  0
   17.9179  -12.9569    0.0000 O   0  0
   21.4290  -16.1646    0.0000 C   0  0
   20.1639  -18.0814    0.0000 N   0  0
   22.5778  -16.9713    0.0000 O   0  0
   21.4290  -14.8535    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  1  1
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C03366

> <Synonyms>
5-Phosphonooxy-L-lysine
 O-Phosphohydroxy-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Phosphonooxy-L-lysine

> <Canonical_Smiles>
NCC(CC[C@H](N)C(=O)O)OP(=O)(O)O

> <MMDid>
2466

> <Molecular_Formula>
C6H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.066775

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   17.2249  -13.8016    0.0000 C   0  0  1  0  0  0
   17.2249  -12.4063    0.0000 C   0  0  2  0  0  0
   15.9406  -14.5663    0.0000 O   0  0
   18.4333  -14.5079    0.0000 C   0  0  1  0  0  0
   18.4333  -11.7117    0.0000 O   0  0
   16.0224  -11.7117    0.0000 C   0  0
   14.7206  -15.2668    0.0000 C   0  0  1  0  0  0
   19.6534  -13.8016    0.0000 C   0  0  2  0  0  0
   18.4333  -15.9030    0.0000 O   0  0
   19.6534  -12.4063    0.0000 C   0  0  1  0  0  0
   14.9482  -12.6166    0.0000 O   0  0
   13.5121  -14.5663    0.0000 O   0  0
   14.7206  -16.6619    0.0000 C   0  0  1  0  0  0
   20.8618  -14.5779    0.0000 O   0  0
   20.8675  -11.7117    0.0000 O   0  0
   12.2921  -15.2668    0.0000 C   0  0  1  0  0  0
   13.5121  -17.3625    0.0000 C   0  0  2  0  0  0
   15.8647  -17.3567    0.0000 O   0  0
   21.9417  -10.8068    0.0000 C   0  0
   12.2921  -16.6619    0.0000 C   0  0  2  0  0  0
   11.1013  -14.5663    0.0000 C   0  0
   13.5121  -18.7518    0.0000 O   0  0
   23.1384  -11.5074    0.0000 C   0  0  2  0  0  0
   11.1713  -17.3625    0.0000 O   0  0
   10.0271  -15.4652    0.0000 O   0  0
   23.1384  -12.9084    0.0000 C   0  0  2  0  0  0
   24.3527  -10.8068    0.0000 O   0  0
   24.3527  -13.6030    0.0000 C   0  0  1  0  0  0
   22.0817  -13.6030    0.0000 O   0  0
   25.5611  -11.5074    0.0000 C   0  0
   25.5611  -12.9084    0.0000 C   0  0  2  0  0  0
   24.3527  -14.9983    0.0000 O   0  0
   26.7753  -10.8068    0.0000 O   0  0
   26.7753  -13.6030    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 23 19  1  1
 20 24  1  6
 21 25  1  0
 23 26  1  0
 23 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  6
  8 10  1  0
 17 20  1  0
 30 31  1  0
M  END
> <Source_Id>
C03367

> <Synonyms>
6-alpha-Maltosylglucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-alpha-Maltosylglucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2467

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 40 43  0  0  0  0            999 V2000
    0.0621    0.9103    0.0000 C   0  0
   -0.6621    1.1103    0.0000 O   0  0
   -0.2897    0.1759    0.0000 O   0  0
    0.3138    1.4586    0.0000 O   0  0
    0.7414    1.2345    0.0000 C   0  0
   -0.6655   -0.2621    0.0000 C   0  0
   -0.0931   -0.5483    0.0000 C   0  0
   -0.0552    2.3138    0.0000 C   0  0
    0.3655    2.1621    0.0000 C   0  0
    0.5207    0.4138    0.0000 O   0  0
   -0.3103   -0.9828    0.0000 C   0  0
    0.7552   -0.1621    0.0000 C   0  0
    0.6586    2.7034    0.0000 C   0  0
    0.1345    3.0414    0.0000 C   0  0
    1.0828    2.3586    0.0000 O   0  0
   -1.0379   -0.7862    0.0000 O   0  0
    0.6138   -0.5862    0.0000 O   0  0
    1.1586   -0.8655    0.0000 C   0  0
    1.1241    0.4897    0.0000 O   0  0
    1.7035    2.7069    0.0000 O   0  0
    0.8552    3.2414    0.0000 C   0  0
   -0.4034    3.5690    0.0000 N   0  0
   -0.6345   -1.7448    0.0000 C   0  0
    1.8793   -0.6690    0.0000 C   0  0
    1.0448    3.9690    0.0000 O   0  0
   -1.1897   -1.5069    0.0000 C   0  0
    0.2103   -1.3586    0.0000 C   0  0
    2.4103   -1.1966    0.0000 O   0  0
   -0.8517   -2.1793    0.0000 C   0  0
   -1.9379   -1.5069    0.0000 O   0  0
    0.6172   -2.0621    0.0000 C   0  0
    0.9621   -1.3586    0.0000 O   0  0
    0.0690   -1.7793    0.0000 C   0  0
   -1.5793   -1.9828    0.0000 N   0  0
   -2.6931   -1.5069    0.0000 P   0  0
    1.6621   -1.8345    0.0000 N   0  0
   -3.4414   -1.5069    0.0000 O   0  0
   -2.6931   -0.7586    0.0000 O   0  0
   -2.6966   -2.2586    0.0000 O   0  0
    2.2931   -2.4690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 16 23  1  0
 18 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 31 36  1  0
 35 37  1  0
 35 38  1  0
 35 39  2  0
 36 40  1  0
  6  7  1  0
  9 13  1  0
 17 18  1  0
 31 33  1  0
M  END
> <Source_Id>
C03368
7-O-PHOSPHOHYGROMYCIN-B

> <Synonyms>
7''-O-Phosphohygromycin
7''-O-phosphohygromycin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
7''-O-Phosphohygromycin

> <Canonical_Smiles>
CNC1CC(N)C(OP(=O)(O)O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O

> <MMDid>
2468

> <Molecular_Formula>
C20H38N3O16P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.198974

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   20.8460  -15.5947    0.0000 C   0  0  2  0  0  0
   21.9176  -13.6323    0.0000 N   0  0
   19.7624  -14.8121    0.0000 O   0  0
   20.4487  -16.8229    0.0000 C   0  0  1  0  0  0
   20.7919  -12.9760    0.0000 C   0  0
   23.0494  -12.9760    0.0000 C   0  0
   18.7088  -15.5767    0.0000 C   0  0  1  0  0  0
   19.1243  -16.8229    0.0000 C   0  0  1  0  0  0
   21.2252  -17.7363    0.0000 O   0  0
   20.7919  -11.6696    0.0000 C   0  0
   19.7240  -13.5623    0.0000 N   0  0
   23.0494  -11.6696    0.0000 N   0  0
   17.9925  -14.7820    0.0000 C   0  0
   18.3717  -17.7484    0.0000 O   0  0
   16.5115  -14.7820    0.0000 O   0  0
   15.2052  -14.7820    0.0000 P   0  0
   13.8928  -14.7820    0.0000 O   0  0
   15.2052  -13.4697    0.0000 O   0  0
   15.2052  -16.0884    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  7  8  1  0
 10 12  1  0
M  END
> <Source_Id>
C03373
HMDB01235

> <Synonyms>
Aminoimidazole ribotide
 AIR
 1-(5'-Phosphoribosyl)-5-aminoimidazole
 5'-Phosphoribosyl-5-aminoimidazole
 1-(5-Phospho-D-ribosyl)-5-aminoimidazole
 5-Amino-1-(5-phospho-D-ribosyl)imidazole
5-Aminoimidazole ribonucleotide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aminoimidazole ribotide

> <Canonical_Smiles>
Nc1cncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
2469

> <Molecular_Formula>
C8H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.056939

$$$$

  SciTegic01210910582D

 55 59  0  0  1  0            999 V2000
    3.9733   -4.1720    0.0000 O   0  0
    9.6459   -4.7460    0.0000 C   0  0  2  0  0  0
   10.0528   -4.0391    0.0000 C   0  0  2  0  0  0
    9.6416   -3.3287    0.0000 C   0  0  1  0  0  0
    8.8271   -3.3315    0.0000 C   0  0  2  0  0  0
    8.4201   -4.0426    0.0000 C   0  0  1  0  0  0
    8.8277   -4.7467    0.0000 O   0  0
    7.6035   -4.0435    0.0000 O   0  0
   10.0477   -2.6213    0.0000 O   0  0
   10.0552   -5.4516    0.0000 C   0  0
   10.8695   -4.0371    0.0000 O   0  0
    8.4169   -2.6264    0.0000 O   0  0
    9.6478   -6.1624    0.0000 O   0  0
   10.8718   -5.4504    0.0000 O   0  0
    9.2740   -8.5436    0.0000 C   0  0
    9.9025   -9.0208    0.0000 C   0  0
    9.5348   -7.7975    0.0000 N   0  0
   10.5556   -8.5656    0.0000 C   0  0
   10.3226   -7.8150    0.0000 C   0  0
    2.3903   -8.5716    0.0000 C   0  0
    1.7460   -9.0387    0.0000 C   0  0
    2.1447   -7.8186    0.0000 N   0  0
    1.0629   -8.6089    0.0000 C   0  0
    1.7364   -9.8542    0.0000 C   0  0
    1.3146   -7.8544    0.0000 C   0  0
    0.9773   -7.1166    0.0000 O   0  0
    6.6112   -8.5612    0.0000 C   0  0
    6.8561   -7.8097    0.0000 C   0  0
    5.8073   -8.9627    0.0000 C   0  0
    7.2509   -9.0221    0.0000 N   0  0
    7.6456   -7.8097    0.0000 C   0  0
    6.6422   -7.0370    0.0000 C   0  0
    5.0214   -8.5612    0.0000 C   0  0
    7.8863   -8.5612    0.0000 C   0  0
    8.0333   -7.1177    0.0000 C   0  0
    6.8527   -6.2682    0.0000 C   0  0
    4.7764   -7.8166    0.0000 C   0  0
    4.3852   -9.0332    0.0000 N   0  0
    8.5681   -8.9524    0.0000 C   0  0
    6.6353   -5.4927    0.0000 C   0  0
    3.9940   -7.8166    0.0000 C   0  0
    4.9759   -7.0473    0.0000 C   0  0
    3.7421   -8.5612    0.0000 C   0  0
    6.1820   -5.4996    0.0000 O   0  0
    3.5958   -7.1246    0.0000 C   0  0
    4.7695   -6.2786    0.0000 C   0  0
    3.0645   -8.9627    0.0000 C   0  0
    4.9649   -5.5099    0.0000 C   0  0
    5.4789   -5.4996    0.0000 O   0  0
    9.8845   -9.8373    0.0000 C   0  0
   10.5816  -10.2611    0.0000 C   0  0
    0.2847   -8.8539    0.0000 C   0  0
    0.1073   -9.6512    0.0000 C   0  0
   11.3270   -8.8310    0.0000 C   0  0
   10.8160   -7.1611    0.0000 O   0  0
  6  8  1  1
  2  3  1  0
  4  9  1  1
  3  4  1  0
 15 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  1  0
 18 19  1  0
  2 10  1  1
  4  5  1  0
  3 11  1  6
  5  6  1  0
  5 12  1  6
  6  7  1  0
 10 13  1  0
 20 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
 34 39  1  0
 36 40  1  0
 37 41  1  0
 37 42  1  0
 38 43  1  0
 40  8  1  0
 40 44  2  0
 41 45  1  0
 42 46  1  0
 43 47  1  0
 46 48  1  0
 47 20  2  0
 48  1  1  0
 48 49  2  0
 31 34  2  0
 41 43  2  0
 39 15  2  0
 22 25  1  0
 16 50  1  0
 25 26  2  0
 50 51  2  0
 23 25  1  0
 23 52  1  0
  7  2  1  0
 52 53  2  0
 10 14  2  0
 18 54  1  0
 19 55  2  0
M  END
> <Source_Id>
C03374

> <Synonyms>
Bilirubin-glucuronoside
 Bilirubin monoglucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bilirubin-glucuronoside

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)c2C)\NC1=O

> <MMDid>
2470

> <Molecular_Formula>
C39H44N4O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.295576

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   18.4100  -15.1496    0.0000 N   0  0
   17.1972  -14.4530    0.0000 C   0  0
   19.6228  -14.4530    0.0000 C   0  0
   15.9781  -15.1496    0.0000 C   0  0
   20.8419  -15.1496    0.0000 C   0  0
   14.7653  -14.4530    0.0000 C   0  0
   22.0547  -14.4530    0.0000 C   0  0
   13.5525  -15.1496    0.0000 N   0  0
   23.2675  -15.1496    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C03375
NORSPERMIDINE

> <Synonyms>
Bis(3-aminopropyl)amine
 3,3'-Iminobispropylamine
norspermidine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Bis(3-aminopropyl)amine

> <Canonical_Smiles>
NCCCNCCCN

> <MMDid>
2471

> <Molecular_Formula>
C6H17N3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.142247

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.1241    0.2310    0.0000 C   0  0  2  0  0  0
    0.1276   -0.5621    0.0000 C   0  0  1  0  0  0
    0.5448    0.7138    0.0000 O   0  0
   -0.9103    0.4862    0.0000 C   0  0  1  0  0  0
    0.9621   -0.5621    0.0000 C   0  0  2  0  0  0
   -0.3586   -1.2276    0.0000 O   0  0
    1.2172    0.2310    0.0000 C   0  0
   -1.5241   -0.0621    0.0000 C   0  0
   -1.0759    1.2966    0.0000 O   0  0
    1.4483   -1.2276    0.0000 O   0  0
    2.0069    0.4931    0.0000 O   0  0
   -2.3069    0.1966    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  6
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C03383

> <Synonyms>
D-Galactono-1,4-lactone
 gamma-D-Galactonolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactono-1,4-lactone

> <Canonical_Smiles>
OC[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O

> <MMDid>
2472

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   18.8027  -14.0643    0.0000 C   0  0
   17.5795  -13.3690    0.0000 O   0  0
   18.8027  -15.4678    0.0000 C   0  0  1  0  0  0
   20.0131  -13.3690    0.0000 O   0  0
   16.3625  -14.0643    0.0000 C   0  0  1  0  0  0
   17.5795  -16.1697    0.0000 C   0  0  2  0  0  0
   20.0131  -16.1697    0.0000 O   0  0
   21.4103  -13.3624    0.0000 P   0  0
   16.3625  -15.4678    0.0000 C   0  0  1  0  0  0
   15.1651  -13.3690    0.0000 C   0  0
   17.5795  -17.5667    0.0000 O   0  0
   22.8138  -13.3624    0.0000 O   0  0
   21.4103  -11.9652    0.0000 O   0  0
   21.4103  -14.7659    0.0000 O   0  0
   15.1651  -16.1697    0.0000 O   0  0
   14.0898  -14.2702    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  1
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C03384

> <Synonyms>
D-Galactose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2473

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.2724    0.6034    0.0000 C   0  0  2  0  0  0
   -0.6621   -0.0483    0.0000 C   0  0  2  0  0  0
    0.4759    0.5966    0.0000 O   0  0
   -0.6414    1.2586    0.0000 C   0  0
   -0.2966   -0.7103    0.0000 C   0  0  1  0  0  0
   -1.4103   -0.0345    0.0000 O   0  0
    0.8517   -0.0621    0.0000 C   0  0
   -0.2586    1.9035    0.0000 O   0  0
    0.4621   -0.7138    0.0000 C   0  0  1  0  0  0
   -0.6828   -1.3517    0.0000 O   0  0
    1.6000   -0.0690    0.0000 O   0  0
    0.8310   -1.3690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C03387

> <Synonyms>
D-Glucurono-6,2-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucurono-6,2-lactone

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@H](OC(=O)[C@H]1O)C=O

> <MMDid>
2474

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.7552    0.0172    0.0000 C   0  0
    0.0414    0.4310    0.0000 C   0  0
    1.4655    0.4310    0.0000 O   0  0
    0.7552   -0.8069    0.0000 O   0  0
   -0.6724    0.0172    0.0000 S   0  3
   -1.2586    0.6069    0.0000 C   0  0
   -1.0862   -0.6931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C03392
DIMETHYLSULFONIOACETATE

> <Synonyms>
Dimethylsulfonioacetate
dimethylsulfonioacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dimethylsulfonioacetate

> <Canonical_Smiles>
C[S+](C)CC(=O)O

> <MMDid>
2475

> <Molecular_Formula>
C4H9O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
121.032875

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.5844  -16.8571    0.0000 P   0  0
   18.1808  -16.8571    0.0000 O   0  0
   20.9817  -16.8571    0.0000 O   0  0
   19.5715  -18.1844    0.0000 O   0  0
   19.5715  -15.5233    0.0000 O   0  0
   16.9766  -16.1552    0.0000 C   0  0
   16.9831  -14.7515    0.0000 C   0  0
   16.9894  -13.3542    0.0000 C   0  0
   18.2404  -14.7515    0.0000 O   0  0
   16.9960  -11.9506    0.0000 C   0  0
   18.2531  -13.3542    0.0000 O   0  0
   15.7854  -11.2552    0.0000 O   0  0
   18.2063  -11.2423    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C03393
DB01756
DB03108

> <Synonyms>
4-Phospho-D-erythronate
 4-Phosphoerythronate
D-4-Phosphoerythronic Acid
4-Phospho-D-Erythronate

> <Source>
KEGG_Compound
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
4-Phospho-D-erythronate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(=O)O

> <MMDid>
2476

> <Molecular_Formula>
C4H9O8P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.003507

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   19.7637  -12.6919    0.0000 P   0  0
   18.3658  -12.6919    0.0000 O   0  0
   21.1614  -12.6919    0.0000 O   0  0
   19.7508  -11.2940    0.0000 O   0  0
   19.7508  -14.0961    0.0000 O   0  0
   17.1547  -13.3941    0.0000 C   0  0
   17.1547  -14.7918    0.0000 C   0  0
   17.1547  -16.1963    0.0000 C   0  0
   18.5526  -14.7918    0.0000 O   0  0
   17.1547  -17.5940    0.0000 C   0  0
   15.7504  -16.1963    0.0000 O   0  0
   18.3658  -18.2963    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C03394

> <Synonyms>
Erythrulose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erythrulose 1-phosphate

> <Canonical_Smiles>
OCC(O)C(=O)COP(=O)(O)O

> <MMDid>
2477

> <Molecular_Formula>
C4H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.008592

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
    0.1000   -0.1759    0.0000 C   0  0  2  0  0  0
   -0.6103    0.2345    0.0000 C   0  0
    0.8172    0.2345    0.0000 C   0  0
    0.1000   -1.0035    0.0000 N   0  0
   -1.3276   -0.1759    0.0000 O   0  0
   -0.6103    1.0655    0.0000 O   0  0
    1.5310   -0.1759    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C03401
HMDB02006

> <Synonyms>
L-2,3-Diaminopropanoate
 L-2,3-Diaminopropionate
 L-2,3-Diaminopropionic acid
 L-2,3-Diaminopropanoic acid
2,3-Diaminopropionic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-2,3-Diaminopropanoate

> <Canonical_Smiles>
NC[C@H](N)C(=O)O

> <MMDid>
2478

> <Molecular_Formula>
C3H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.058578

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   17.2167  -14.5363    0.0000 C   0  0
   18.4195  -13.8352    0.0000 C   0  0
   17.2167  -15.9383    0.0000 C   0  0
   16.0012  -13.8352    0.0000 C   0  0
   19.4934  -14.7549    0.0000 C   0  0  1  0  0  0
   16.0012  -16.6457    0.0000 C   0  0
   14.7986  -14.5363    0.0000 C   0  0
   20.8054  -14.2855    0.0000 C   0  0
   19.4934  -16.2020    0.0000 N   0  0
   14.7986  -15.9317    0.0000 C   0  0
   21.9373  -15.1087    0.0000 O   0  0
   20.7740  -12.9413    0.0000 O   0  0
   13.5832  -16.6457    0.0000 O   0  0
   23.2171  -14.5363    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
  7 10  2  0
M  END
> <Source_Id>
C03404

> <Synonyms>
L-Tyrosine methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Tyrosine methyl ester

> <Canonical_Smiles>
COC(=O)[C@@H](N)Cc1ccc(O)cc1

> <MMDid>
2479

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910582D

 20 19  0  0  1  0            999 V2000
    1.9414   -0.0828    0.0000 C   0  0
    1.2207   -0.4966    0.0000 N   0  0
    2.6552   -0.4966    0.0000 C   0  0
    1.9414    0.7448    0.0000 C   0  0
    0.5034   -0.0828    0.0000 C   0  0
    3.3724   -0.0828    0.0000 C   0  0
    1.2207    1.1621    0.0000 O   0  0
    2.6552    1.1621    0.0000 O   0  0
   -0.2172   -0.4966    0.0000 N   0  0
    0.5034    0.7448    0.0000 N   0  0
    4.0931   -0.4966    0.0000 O   0  0
    3.3724    0.7448    0.0000 O   0  0
   -0.9345   -0.0828    0.0000 C   0  0
   -1.6517   -0.4966    0.0000 C   0  0
   -2.3724   -0.0828    0.0000 C   0  0
   -3.0862   -0.4966    0.0000 C   0  0  1  0  0  0
   -3.8034   -0.0828    0.0000 C   0  0
   -3.0862   -1.3241    0.0000 N   0  0
   -4.5241   -0.4966    0.0000 O   0  0
   -3.8034    0.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
M  END
> <Source_Id>
C03406

> <Synonyms>
N-(L-Arginino)succinate
 2-(Nomega-L-Arginino)succinate
 L-Argininosuccinate
 L-Argininosuccinic acid
 L-Arginosuccinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(L-Arginino)succinate

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)NC(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
2480

> <Molecular_Formula>
C10H18N4O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.122636

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   19.5422  -15.0959    0.0000 C   0  0  2  0  0  0
   18.3199  -15.8035    0.0000 C   0  0  2  0  0  0
   19.5422  -13.6998    0.0000 C   0  0  1  0  0  0
   20.8217  -15.8035    0.0000 N   0  0
   17.1041  -15.0959    0.0000 C   0  0  2  0  0  0
   18.3199  -17.1295    0.0000 O   0  0
   18.3199  -12.9985    0.0000 O   0  0
   20.7517  -12.9985    0.0000 O   0  0
   20.8152  -17.1995    0.0000 C   0  0
   17.1041  -13.6998    0.0000 C   0  0  2  0  0  0
   15.9075  -15.8035    0.0000 O   0  0
   21.9546  -17.9006    0.0000 C   0  0
   19.6757  -17.9643    0.0000 O   0  0
   15.9075  -12.9985    0.0000 C   0  0
   14.8333  -13.9056    0.0000 O   0  0
   15.9204  -11.5898    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
 14 16  2  0
  7 10  1  0
M  END
> <Source_Id>
C03408

> <Synonyms>
N-Acetylgalactosaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylgalactosaminate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
2481

> <Molecular_Formula>
C8H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.069204

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.0488  -13.9436    0.0000 C   0  0  2  0  0  0
   17.8129  -13.3062    0.0000 C   0  0
   19.0359  -15.4565    0.0000 N   0  0
   20.2978  -13.3190    0.0000 C   0  0
   16.6541  -14.0658    0.0000 C   0  0
   20.2463  -16.1647    0.0000 C   0  0
   21.4887  -14.0595    0.0000 O   0  0
   20.2978  -11.9414    0.0000 O   0  0
   16.6475  -15.4427    0.0000 O   0  0
   15.3729  -13.4350    0.0000 O   0  0
   20.2334  -17.5617    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
M  END
> <Source_Id>
C03409

> <Synonyms>
N-Formimino-L-aspartate
 N-Formimidoyl-L-aspartate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Formimino-L-aspartate

> <Canonical_Smiles>
OC(=O)C[C@H](NC=N)C(=O)O

> <MMDid>
2482

> <Molecular_Formula>
C5H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.048408

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   -0.1448    0.2414    0.0000 C   0  0  1  0  0  0
   -0.1448   -0.5862    0.0000 C   0  0  1  0  0  0
    0.5759    0.6552    0.0000 O   0  0
   -0.8621    0.6552    0.0000 C   0  0  1  0  0  0
    0.5759   -1.0035    0.0000 C   0  0  2  0  0  0
   -0.8621   -1.0035    0.0000 N   0  0
    1.2931    0.2414    0.0000 C   0  0  3  0  0  0
   -0.8621    1.4828    0.0000 C   0  0  1  0  0  0
   -1.5793    0.2414    0.0000 O   0  0
    1.2931   -0.5862    0.0000 C   0  0
    0.5793   -1.8345    0.0000 O   0  0
   -0.8586   -1.8310    0.0000 C   0  0
    1.8759    0.8345    0.0000 C   0  0
    2.0897    0.0276    0.0000 O   0  0
   -1.5793    1.9000    0.0000 C   0  0
   -0.1414    1.9000    0.0000 O   0  0
   -1.5724   -2.2448    0.0000 C   0  0
   -0.1448   -2.2414    0.0000 O   0  0
    2.6793    0.6207    0.0000 O   0  0
    1.6552    1.6345    0.0000 O   0  0
   -1.5793    2.7310    0.0000 O   0  0
   -2.2897   -1.8345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  4
  7 14  1  0
  8 15  1  0
  8 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
 17 22  1  0
  7 10  1  0
M  END
> <Source_Id>
C03410

> <Synonyms>
N-Glycoloyl-neuraminate
 N-Glycolylneuraminate
 NeuNGc

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glycoloyl-neuraminate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C(=O)O

> <MMDid>
2483

> <Molecular_Formula>
C11H19NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.100899

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   17.7741  -15.1130    0.0000 C   0  0  2  0  0  0
   16.5482  -14.4096    0.0000 O   0  0
   17.7741  -16.5195    0.0000 C   0  0  1  0  0  0
   19.1272  -14.3396    0.0000 N   0  0
   15.3288  -15.1130    0.0000 C   0  0  1  0  0  0
   16.5482  -17.2163    0.0000 C   0  0  2  0  0  0
   18.9872  -17.2163    0.0000 O   0  0
   19.0830  -12.9027    0.0000 C   0  0
   15.3288  -16.5195    0.0000 C   0  0  2  0  0  0
   14.1287  -14.4096    0.0000 C   0  0
   16.5482  -18.6164    0.0000 O   0  0
   20.2378  -12.1414    0.0000 C   0  0
   17.8054  -12.2834    0.0000 O   0  0
   14.1287  -17.2163    0.0000 O   0  0
   13.0513  -15.3130    0.0000 O   0  0
   21.4702  -12.7802    0.0000 C   0  0  1  0  0  0
   22.7156  -12.1608    0.0000 C   0  0
   21.4702  -14.3600    0.0000 N   0  0
   23.9091  -12.8964    0.0000 O   0  0
   22.7156  -10.7865    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 17 20  2  0
  6  9  1  0
M  END
> <Source_Id>
C03411

> <Synonyms>
N-Glycosyl-L-asparagine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glycosyl-L-asparagine

> <Canonical_Smiles>
N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
2484

> <Molecular_Formula>
C10H18N2O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.106318

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   27.5976  -15.1036    0.0000 C   0  0
   25.9648  -14.3205    0.0000 N   0  0
   28.6822  -14.3685    0.0000 C   0  0
   27.5917  -16.5196    0.0000 O   0  0
   24.8382  -14.9892    0.0000 C   0  0
   23.6934  -14.3446    0.0000 C   0  0
   22.5667  -15.0133    0.0000 C   0  0
   21.4280  -14.2985    0.0000 N   0  0
   19.8990  -15.0750    0.0000 C   0  0
   18.7603  -14.2903    0.0000 C   0  0
   17.5576  -15.0991    0.0000 C   0  0
   16.2789  -14.2505    0.0000 C   0  0
   14.7334  -15.1473    0.0000 N   0  0
   13.5885  -14.3626    0.0000 C   0  0
   12.4619  -15.0315    0.0000 C   0  0
   11.3230  -14.3927    0.0000 C   0  0
   10.1904  -15.0615    0.0000 N   0  0
    9.0516  -14.4168    0.0000 C   0  0
    9.0336  -13.1033    0.0000 C   0  0
    7.9249  -15.0856    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C03413
HMDB02172

> <Synonyms>
N1,N12-Diacetylspermine
N1,N12-Diacetylspermine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N1,N12-Diacetylspermine

> <Canonical_Smiles>
CC(=O)NCCCNCCCCNCCCNC(=O)C

> <MMDid>
2485

> <Molecular_Formula>
C14H30N4O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.236876

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   16.8462  -13.4594    0.0000 C   0  0
   18.2516  -13.4916    0.0000 C   0  0
   16.4143  -14.8068    0.0000 C   0  0
   15.9372  -12.3827    0.0000 C   0  0
   19.0962  -12.3956    0.0000 C   0  0
   18.6255  -14.8326    0.0000 C   0  0
   17.4716  -15.6255    0.0000 N   0  0
   15.0218  -15.0712    0.0000 C   0  0
   14.5511  -12.6536    0.0000 C   0  0
   20.4179  -12.8277    0.0000 C   0  0  1  0  0  0
   14.0805  -14.0074    0.0000 C   0  0
   20.7015  -14.2072    0.0000 N   0  0
   21.4557  -11.9058    0.0000 C   0  0
   21.4106  -15.4193    0.0000 C   0  0
   22.7838  -12.3505    0.0000 O   0  0
   21.1786  -10.5713    0.0000 O   0  0
   20.7207  -16.6377    0.0000 C   0  0
   22.8225  -15.4128    0.0000 O   0  0
   21.4299  -17.8498    0.0000 C   0  0
   22.8289  -17.8369    0.0000 O   0  0
   20.7336  -19.0682    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  6
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C03414

> <Synonyms>
N2-Malonyl-D-tryptophan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-Malonyl-D-tryptophan

> <Canonical_Smiles>
OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
2486

> <Molecular_Formula>
C14H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.090273

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   19.6341  -16.1526    0.0000 C   0  0  1  0  0  0
   19.6278  -14.7499    0.0000 N   0  0
   18.4180  -16.8541    0.0000 C   0  0
   20.8440  -16.8541    0.0000 C   0  0
   19.6341  -13.3534    0.0000 C   0  0
   17.2082  -16.1526    0.0000 C   0  0
   20.8440  -18.3206    0.0000 O   0  0
   22.0601  -16.1526    0.0000 O   0  0
   18.4245  -12.6521    0.0000 C   0  0
   20.8440  -12.6521    0.0000 O   0  0
   15.9985  -16.8541    0.0000 C   0  0
   17.2082  -13.3534    0.0000 C   0  0
   14.7822  -16.1526    0.0000 N   0  0
   15.9985  -12.6521    0.0000 C   0  0
   16.0049  -11.2557    0.0000 O   0  0
   14.7887  -13.3600    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C03415
HMDB01199

> <Synonyms>
N2-Succinyl-L-ornithine
 (2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid
N2-Succinyl-L-ornithine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N2-Succinyl-L-ornithine

> <Canonical_Smiles>
NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
2487

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   20.6264  -14.6624    0.0000 N   0  0
   19.3523  -14.2826    0.0000 C   0  0
   19.8484  -16.6958    0.0000 C   0  0  2  0  0  0
   21.3797  -13.5661    0.0000 C   0  0
   19.3218  -12.9535    0.0000 C   0  0
   18.1948  -14.9809    0.0000 N   0  0
   18.7399  -15.9485    0.0000 O   0  0
   19.4809  -17.9821    0.0000 C   0  0  1  0  0  0
   20.5774  -12.5247    0.0000 N   0  0
   18.1519  -12.2982    0.0000 C   0  0
   17.0187  -14.3439    0.0000 C   0  0
   17.6924  -16.7755    0.0000 C   0  0  1  0  0  0
   18.1457  -18.0189    0.0000 C   0  0  1  0  0  0
   20.4671  -19.0531    0.0000 O   0  0
   16.9942  -12.9902    0.0000 N   0  0
   18.1274  -10.8465    0.0000 N   0  0
   16.4125  -16.4141    0.0000 C   0  0
   17.3189  -19.0338    0.0000 O   0  0
   19.2727  -10.1605    0.0000 C   0  0
   16.9637  -10.1273    0.0000 C   0  0
   15.4569  -17.3450    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 16 20  1  0
 17 21  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03416

> <Synonyms>
N6,N6-Dimethyladenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6,N6-Dimethyladenosine

> <Canonical_Smiles>
CN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
2488

> <Molecular_Formula>
C12H17N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.128055

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   17.0475  -15.6822    0.0000 N   0  0
   18.4689  -15.4646    0.0000 C   0  0
   16.4066  -14.5277    0.0000 C   0  0
   19.3031  -16.4740    0.0000 C   0  0
   14.7873  -14.5614    0.0000 N   0  0
   17.1018  -13.3671    0.0000 N   0  0
   20.5361  -16.0328    0.0000 C   0  0
   13.9834  -13.0563    0.0000 N   0  3
   21.6301  -16.7641    0.0000 C   0  0  1  0  0  0
   12.4058  -13.0563    0.0000 O   0  0
   13.9834  -11.3698    0.0000 O   0  5
   22.8572  -16.3290    0.0000 C   0  0
   21.6942  -18.2933    0.0000 N   0  0
   23.9332  -17.0845    0.0000 O   0  0
   22.8572  -15.0232    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  1
 12 14  1  0
 12 15  2  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C03417

> <Synonyms>
Ngamma-Nitro-L-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ngamma-Nitro-L-arginine

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O

> <MMDid>
2489

> <Molecular_Formula>
C6H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.096755

$$$$

  SciTegic01210910582D

 68 70  0  0  1  0            999 V2000
    0.9621    0.0241    0.0000 C   0  0  2  0  0  0
    0.9586   -0.5276    0.0000 C   0  0  1  0  0  0
    1.4310    0.2931    0.0000 O   0  0
    0.4862    0.3034    0.0000 O   0  0
    0.4793   -0.7931    0.0000 C   0  0  2  0  0  0
    1.4276   -0.8034    0.0000 N   0  0
    1.9035    0.5621    0.0000 C   0  0  2  0  0  0
    0.0103    0.0276    0.0000 C   0  0  1  0  0  0
    0.0207   -0.4931    0.0000 C   0  0  1  0  0  0
    0.4759   -1.3379    0.0000 O   0  0
    1.4345   -1.3379    0.0000 C   0  0
    1.9069    1.1035    0.0000 C   0  0  2  0  0  0
    2.3759    0.2828    0.0000 C   0  0  1  0  0  0
   -0.4586    0.3034    0.0000 C   0  0
   -0.4655   -0.7828    0.0000 O   0  0
    1.8897   -1.6241    0.0000 C   0  0
    0.9483   -1.6138    0.0000 O   0  0
    2.3828    1.3793    0.0000 O   0  0
    1.4379    1.3793    0.0000 C   0  0
    2.8552    0.5483    0.0000 C   0  0  2  0  0  0
    2.3724   -0.2621    0.0000 O   0  0
   -0.4552    0.8483    0.0000 O   0  0
   -0.9345   -1.0517    0.0000 C   0  0  2  0  0  0
    2.8586    1.1000    0.0000 C   0  0
    1.4414    1.9207    0.0000 O   0  0
    3.3241    0.2724    0.0000 N   0  0
   -1.4103   -0.7724    0.0000 O   0  0
   -0.9379   -1.6035    0.0000 C   0  0  2  0  0  0
    3.3310    1.3690    0.0000 N   0  0
    3.3172   -0.2724    0.0000 C   0  0
   -1.8862   -1.0448    0.0000 C   0  0  1  0  0  0
   -1.4138   -1.8690    0.0000 C   0  0  2  0  0  0
   -0.4690   -1.8793    0.0000 O   0  0
    3.8000    1.0931    0.0000 C   0  0
    3.7862   -0.5483    0.0000 C   0  0
    2.8448   -0.5414    0.0000 O   0  0
   -1.8897   -1.5897    0.0000 C   0  0  2  0  0  0
   -2.3552   -0.7724    0.0000 C   0  0
   -1.4207   -2.4138    0.0000 O   0  0
    4.2724    1.3621    0.0000 C   0  0
    3.7966    0.5517    0.0000 O   0  0
   -2.3621   -1.8586    0.0000 O   0  0
   -2.3517   -0.2276    0.0000 O   0  0
    4.7414    1.0897    0.0000 C   0  0  2  0  0  0
   -2.8207    0.0448    0.0000 C   0  0
    4.7379    0.5448    0.0000 N   0  0
    5.2138    1.3586    0.0000 C   0  0
   -3.2897   -0.2276    0.0000 C   0  0
   -2.8207    0.5897    0.0000 O   0  0
    5.2069    0.2724    0.0000 C   0  0
    5.2172    1.9035    0.0000 N   0  0
    5.6828    1.0828    0.0000 O   0  0
   -3.7621    0.0448    0.0000 C   0  0
    5.6793    0.5414    0.0000 C   0  0
    5.2207   -0.3000    0.0000 O   0  0
   -4.2345   -0.2276    0.0000 C   0  0
   -4.7034    0.0448    0.0000 C   0  0
   -5.1759   -0.2276    0.0000 C   0  0
   -5.6448    0.0448    0.0000 C   0  0
   -6.1172   -0.2276    0.0000 C   0  0
   -6.5897    0.0483    0.0000 C   0  0
   -6.5931    0.5931    0.0000 C   0  0
   -6.1241    0.8655    0.0000 C   0  0
   -5.6517    0.5966    0.0000 C   0  0
   -5.1759    0.8586    0.0000 C   0  0
   -4.7103    0.5793    0.0000 C   0  0
   -4.2345    0.8448    0.0000 C   0  0
   -3.7690    0.5655    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  6
 38 43  1  0
 40 44  1  0
 43 45  1  0
 44 46  1  1
 44 47  1  0
 45 48  1  0
 45 49  2  0
 46 50  1  0
 47 51  1  0
 47 52  2  0
 48 53  1  0
 50 54  1  0
 50 55  2  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
M  END
> <Source_Id>
C03422

> <Synonyms>
O-Palmitoylglycoprotein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Palmitoylglycoprotein

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(NC(=O)C[C@H](NC(=O)C)C(=O)N)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2490

> <Molecular_Formula>
C44H77N5O19

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.52128

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   28.6300  -13.7900    0.0000 C   0  0  2  0  0  0
   29.3300  -12.5300    0.0000 O   0  0
   27.2300  -13.7900    0.0000 C   0  0  1  0  0  0
   28.6300  -11.3400    0.0000 C   0  0  1  0  0  0
   26.5300  -12.5300    0.0000 C   0  0  2  0  0  0
   26.5300  -14.9800    0.0000 O   0  0
   27.2300  -11.3400    0.0000 C   0  0  2  0  0  0
   29.3300  -10.1500    0.0000 C   0  0
   25.1300  -12.6000    0.0000 O   0  0
   26.5300  -10.1500    0.0000 O   0  0
   28.6300   -8.9600    0.0000 O   0  0
   32.4100  -22.3300    0.0000 C   0  0
   32.4100  -23.7300    0.0000 C   0  0
   33.6000  -21.6300    0.0000 C   0  0
   31.0800  -21.8400    0.0000 N   0  0
   31.0800  -24.1500    0.0000 N   0  0
   33.6000  -24.4300    0.0000 N   0  0
   34.8600  -22.3300    0.0000 N   0  0
   33.6000  -20.2300    0.0000 N   0  0
   30.2400  -23.0300    0.0000 C   0  0
   34.8600  -23.7300    0.0000 C   0  0
   32.4100  -19.5300    0.0000 C   0  0
   32.4100  -18.1300    0.0000 C   0  0
   31.2200  -17.4300    0.0000 C   0  0
   29.9600  -18.1300    0.0000 C   0  0
   31.2200  -16.0300    0.0000 C   0  0
   30.0300  -15.3300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 16 20  1  0
 18 21  1  0
 26 27  1  0
  1 27  1  1
M  END
> <Source_Id>
C03423

> <Synonyms>
O-beta-D-Glucosylzeatin
 O-beta-D-Glucosyl-trans-zeatin
 trans-Zeatin-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-beta-D-Glucosylzeatin

> <Canonical_Smiles>
C\C(=C/CNc1ncnc2[nH]cnc12)\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

> <MMDid>
2491

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   21.2399  -15.8227    0.0000 C   0  0
   20.0429  -15.1268    0.0000 C   0  0
   22.4368  -15.1268    0.0000 C   0  0
   18.8396  -15.8227    0.0000 C   0  0
   23.6337  -15.8227    0.0000 C   0  0
   17.6427  -15.1268    0.0000 C   0  0
   24.8307  -15.1268    0.0000 C   0  0
   16.4457  -15.8227    0.0000 C   0  0
   26.0340  -15.8227    0.0000 C   0  0
   15.2490  -15.1268    0.0000 C   0  0
   27.2309  -15.1268    0.0000 C   0  0
   14.0521  -15.8227    0.0000 C   0  0
   28.4279  -15.8227    0.0000 O   0  0
   27.2243  -13.7413    0.0000 O   0  0
   12.8485  -15.1268    0.0000 C   0  0
   30.0215  -15.3025    0.0000 C   0  0
   11.6518  -15.8227    0.0000 C   0  0
   10.4549  -15.1268    0.0000 C   0  0
    9.2579  -15.8227    0.0000 C   0  0
    8.0610  -15.1268    0.0000 C   0  0
    6.8641  -15.8227    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C03425

> <Synonyms>
Oleic acid methyl ester
 Methyl oleate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oleic acid methyl ester

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC

> <MMDid>
2492

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910582D

 49 49  0  0  1  0            999 V2000
   19.4289  -24.5124    0.0000 C   0  0  2  0  0  0
   18.2265  -23.7762    0.0000 C   0  0  1  0  0  0
   19.4166  -23.0645    0.0000 C   0  0  1  0  0  0
   20.6560  -23.8559    0.0000 C   0  0
   19.4866  -25.9112    0.0000 C   0  0
   16.9811  -24.4265    0.0000 C   0  0
   19.3798  -21.8437    0.0000 C   0  0
   21.8340  -24.6044    0.0000 C   0  0
   15.8031  -23.6903    0.0000 C   0  0
   20.5640  -21.0952    0.0000 O   0  0
   23.0671  -23.9418    0.0000 C   0  0
   14.5700  -24.3468    0.0000 C   0  0
   14.5823  -22.9848    0.0000 C   0  0
   21.9628  -21.0889    0.0000 P   0  0
   24.2572  -24.6841    0.0000 C   0  0
   13.3614  -23.6043    0.0000 C   0  0
   23.3676  -21.0889    0.0000 O   0  0
   21.9628  -19.6964    0.0000 O   0  0
   21.9628  -22.4939    0.0000 O   0  0
   25.4903  -24.0215    0.0000 C   0  0
   24.2326  -26.1136    0.0000 C   0  0
   13.3491  -22.2118    0.0000 C   0  0
   24.7603  -21.0889    0.0000 P   0  0
   26.6866  -24.7640    0.0000 C   0  0
   14.5700  -21.5001    0.0000 C   0  0
   24.7603  -19.6964    0.0000 O   0  0
   26.1651  -21.0889    0.0000 O   0  0
   24.7603  -22.4939    0.0000 O   0  0
   27.9260  -24.1075    0.0000 C   0  0
   14.5577  -20.1013    0.0000 C   0  0
   15.6252  -21.9970    0.0000 C   0  0
   29.1162  -24.8497    0.0000 C   0  0
   15.7602  -19.3957    0.0000 C   0  0
   30.3494  -24.1872    0.0000 C   0  0
   29.1162  -26.3284    0.0000 C   0  0
   15.7602  -17.9969    0.0000 C   0  0
   31.5272  -24.9296    0.0000 C   0  0
   16.9688  -17.2853    0.0000 C   0  0
   32.7665  -24.2731    0.0000 C   0  0
   16.9811  -15.9970    0.0000 C   0  0
   18.3368  -18.0092    0.0000 C   0  0
   33.9506  -25.0154    0.0000 C   0  0
   18.3246  -15.2117    0.0000 C   0  0
   35.1899  -24.3528    0.0000 C   0  0
   33.9751  -26.4387    0.0000 C   0  0
   18.3368  -13.8251    0.0000 C   0  0
   19.5516  -13.1135    0.0000 C   0  0
   19.5639  -11.7367    0.0000 C   0  0
   20.8953  -13.8129    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  6
  3  7  1  1
  4  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  2  0
 23 26  1  0
 23 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  0
 29 32  2  0
 30 33  1  0
 32 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  2  0
 40 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
  2  3  1  0
M  END
> <Source_Id>
C03427
HMDB03023
LMPR01070253

> <Synonyms>
Prephytoene diphosphate
Prephytoene diphosphate
LMPR01070253

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prephytoene diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)[C@]1(C)CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
2493

> <Molecular_Formula>
C40H68O7P2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.444029

$$$$

  SciTegic01210910582D

 39 39  0  0  1  0            999 V2000
   26.1390  -19.4970    0.0000 C   0  0  2  0  0  0
   24.9308  -20.2118    0.0000 C   0  0  2  0  0  0
   26.1390  -20.9123    0.0000 C   0  0  1  0  0  0
   26.1390  -18.0958    0.0000 C   0  0
   23.7155  -20.9123    0.0000 C   0  0
   27.3542  -20.2118    0.0000 C   0  0
   26.1460  -22.3136    0.0000 C   0  0
   27.3470  -17.3953    0.0000 O   0  0
   22.5073  -20.2118    0.0000 C   0  0
   28.5695  -20.9123    0.0000 C   0  0
   28.7409  -17.3881    0.0000 P   0  0
   21.2920  -20.9123    0.0000 C   0  0
   22.5073  -18.8106    0.0000 C   0  0
   29.7775  -20.2118    0.0000 C   0  0
   30.1421  -17.3881    0.0000 O   0  0
   28.7409  -15.9941    0.0000 O   0  0
   28.7409  -18.7893    0.0000 O   0  0
   20.0840  -20.2118    0.0000 C   0  0
   30.9927  -20.9123    0.0000 C   0  0
   31.5434  -17.3881    0.0000 P   0  0
   18.8688  -20.9123    0.0000 C   0  0
   32.2009  -20.2118    0.0000 C   0  0
   30.9927  -22.3136    0.0000 C   0  0
   32.9373  -17.3881    0.0000 O   0  0
   31.5434  -15.9941    0.0000 O   0  0
   31.5434  -18.7893    0.0000 O   0  0
   17.6606  -20.2118    0.0000 C   0  0
   33.4162  -20.9123    0.0000 C   0  0
   16.4453  -20.9123    0.0000 C   0  0
   17.6606  -18.8106    0.0000 C   0  0
   34.6244  -20.2118    0.0000 C   0  0
   15.2371  -20.2118    0.0000 C   0  0
   35.8397  -20.9123    0.0000 C   0  0
   14.0218  -20.9123    0.0000 C   0  0
   37.0477  -20.2118    0.0000 C   0  0
   35.8397  -22.3136    0.0000 C   0  0
   12.8138  -20.2118    0.0000 C   0  0
   11.5986  -20.9123    0.0000 C   0  0
   12.8138  -18.8106    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  3  6  1  6
  3  7  1  1
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 22 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  2  0
 37 38  1  0
 37 39  1  0
  2  3  1  0
M  END
> <Source_Id>
C03428
LMPR0106010003

> <Synonyms>
Presqualene diphosphate
LMPR0106010003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Presqualene diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)[C@]1(C)CC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
2494

> <Molecular_Formula>
C30H52O7P2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.318829

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   19.5617  -14.0906    0.0000 C   0  0
   19.5617  -12.6870    0.0000 C   0  0
   20.7922  -14.8020    0.0000 O   0  0
   18.3374  -14.8085    0.0000 C   0  0
   20.7794  -11.9691    0.0000 C   0  0
   18.3374  -11.9883    0.0000 C   0  0
   21.9528  -14.0970    0.0000 C   0  0
   17.1326  -14.0906    0.0000 C   0  0
   22.0100  -12.6741    0.0000 C   0  0
   20.7730  -10.5720    0.0000 O   0  0
   17.1326  -12.6870    0.0000 C   0  0
   18.3311  -10.5911    0.0000 O   0  0
   23.0878  -14.7956    0.0000 C   0  0
   15.9148  -14.7828    0.0000 O   0  0
   23.2150  -11.9755    0.0000 O   0  0
   24.2928  -14.1035    0.0000 C   0  0
   23.0941  -16.1928    0.0000 C   0  0
   14.7035  -15.4815    0.0000 C   0  0  2  0  0  0
   25.5041  -14.7891    0.0000 C   0  0
   24.2928  -16.8978    0.0000 C   0  0
   13.4920  -14.7828    0.0000 O   0  0
   14.7035  -16.8722    0.0000 C   0  0  1  0  0  0
   25.5041  -16.1865    0.0000 C   0  0
   26.7026  -14.0906    0.0000 O   0  0
   12.2807  -15.4815    0.0000 C   0  0  1  0  0  0
   13.4920  -17.5772    0.0000 C   0  0  2  0  0  0
   15.9148  -17.5772    0.0000 O   0  0
   26.7154  -16.8787    0.0000 O   0  0
   12.2807  -16.8722    0.0000 C   0  0  2  0  0  0
   11.0885  -14.7828    0.0000 C   0  0
   13.4920  -18.9680    0.0000 O   0  0
   11.0885  -17.5772    0.0000 O   0  0
   10.0183  -15.6865    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 18 14  1  1
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  1  6
 23 28  1  0
 25 29  1  0
 25 30  1  1
 26 31  1  1
 29 32  1  6
 30 33  1  0
  7  9  1  0
  8 11  2  0
 20 23  1  0
 26 29  1  0
M  END
> <Source_Id>
C03430

> <Synonyms>
Quercetin 7-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 7-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2495

> <Molecular_Formula>
C21H22O12

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.11113

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   27.3076  -15.5849    0.0000 N   0  0
   25.0050  -15.5849    0.0000 C   0  0
   26.3375  -17.8758    0.0000 C   0  0  2  0  0  0
   27.3134  -14.2582    0.0000 C   0  0
   25.0050  -14.2582    0.0000 C   0  0
   23.8478  -16.2628    0.0000 N   0  0
   25.2445  -17.0926    0.0000 O   0  0
   25.9401  -19.1147    0.0000 C   0  0  1  0  0  0
   26.1563  -13.5802    0.0000 N   0  0
   23.8478  -13.5919    0.0000 C   0  0
   22.7140  -15.5849    0.0000 C   0  0
   24.1810  -17.8524    0.0000 C   0  0  1  0  0  0
   24.6017  -19.1147    0.0000 C   0  0  1  0  0  0
   26.7233  -20.1726    0.0000 O   0  0
   22.7140  -14.2582    0.0000 N   0  0
   23.8478  -12.2830    0.0000 O   0  0
   22.9362  -17.4666    0.0000 C   0  0
   23.8478  -20.1843    0.0000 O   0  0
   22.1472  -18.5069    0.0000 S   0  0
   20.8380  -18.3434    0.0000 C   0  0
   20.3296  -17.1336    0.0000 C   0  0
   19.0147  -16.9582    0.0000 C   0  0  1  0  0  0
   18.3251  -15.8303    0.0000 C   0  0
   18.2490  -18.0861    0.0000 N   0  0
   18.9503  -14.6790    0.0000 O   0  0
   17.0043  -15.8828    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 23 26  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03431

> <Synonyms>
S-Inosyl-L-homocysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Inosyl-L-homocysteine

> <Canonical_Smiles>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)ncnc23)C(=O)O

> <MMDid>
2496

> <Molecular_Formula>
C14H19N5O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.105606

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   15.9763  -16.1655    0.0000 P   0  0
   17.3810  -16.1655    0.0000 O   0  0
   14.6547  -16.1655    0.0000 O   0  0
   15.9828  -14.8372    0.0000 O   0  0
   15.9700  -17.4872    0.0000 O   0  0
   18.5932  -15.4728    0.0000 C   0  0  2  0  0  0
   19.7990  -16.1912    0.0000 C   0  0  2  0  0  0
   18.5932  -14.0617    0.0000 C   0  0  1  0  0  0
   21.0240  -15.4728    0.0000 C   0  0  1  0  0  0
   19.7927  -17.5828    0.0000 N   0  0
   19.7990  -13.3690    0.0000 C   0  0  2  0  0  0
   17.3810  -13.3690    0.0000 O   0  0
   21.0240  -14.0617    0.0000 C   0  0  2  0  0  0
   22.2298  -16.1718    0.0000 O   0  0
   19.7927  -11.9708    0.0000 O   0  0
   22.2298  -13.3627    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  1
 11 15  1  1
 13 16  1  6
 11 13  1  0
M  END
> <Source_Id>
C03433

> <Synonyms>
Streptamine 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptamine 4-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](N)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
2497

> <Molecular_Formula>
C6H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.06169

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.0034   -0.7621    0.0000 C   0  0
   -0.6517   -0.3793    0.0000 C   0  0
    0.6552   -0.3793    0.0000 C   0  0
   -0.0034   -1.5103    0.0000 O   0  0
   -0.6517    0.3793    0.0000 C   0  0
   -1.3035   -0.7517    0.0000 Cl  0  0
    0.6552    0.3793    0.0000 C   0  0
    1.3069   -0.7517    0.0000 Cl  0  0
   -0.0034    0.7552    0.0000 C   0  0
   -1.3000    0.7552    0.0000 Cl  0  0
    1.3035    0.7552    0.0000 Cl  0  0
   -0.0034    1.5035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C03434
TETRACHLOROHYDROQUINONE

> <Synonyms>
Tetrachlorohydroquinone
 2,3,5,6-Tetrachlorohydroquinone
tetrachlorohydroquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tetrachlorohydroquinone

> <Canonical_Smiles>
Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl

> <MMDid>
2498

> <Molecular_Formula>
C6H2Cl4O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.88089084

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   18.8811  -14.9429    0.0000 C   0  0  1  0  0  0
   18.8811  -13.6489    0.0000 C   0  0
   17.7660  -15.5930    0.0000 N   0  0
   20.0080  -15.5930    0.0000 C   0  0
   16.6449  -13.6489    0.0000 C   0  0  2  0  0  0
   16.6449  -14.9429    0.0000 C   0  0
   20.0080  -17.0268    0.0000 O   0  0
   21.1291  -14.9429    0.0000 O   0  0
   15.5867  -12.8707    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  6
  5  6  1  0
M  END
> <Source_Id>
C03440
C03440

> <Synonyms>
cis-4-Hydroxy-D-proline
cis-4-Hydroxy-D-proline

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
cis-4-Hydroxy-D-proline

> <Canonical_Smiles>
O[C@H]1CN[C@H](C1)C(=O)O

> <MMDid>
2499

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   18.8811  -14.9429    0.0000 C   0  0  2  0  0  0
   18.8811  -13.6489    0.0000 C   0  0
   17.7660  -15.5930    0.0000 N   0  0
   20.0080  -15.5930    0.0000 C   0  0
   16.6449  -13.6489    0.0000 C   0  0  1  0  0  0
   16.6449  -14.9429    0.0000 C   0  0
   20.0080  -17.0968    0.0000 O   0  0
   21.1291  -14.9429    0.0000 O   0  0
   15.6567  -12.8007    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  1
  5  6  1  0
M  END
> <Source_Id>
C03441

> <Synonyms>
cis-4-Hydroxy-L-proline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-4-Hydroxy-L-proline

> <Canonical_Smiles>
O[C@@H]1CN[C@@H](C1)C(=O)O

> <MMDid>
2500

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.1345   -0.0759    0.0000 C   0  0  2  0  0  0
    3.5276    1.0379    0.0000 N   0  0
    2.5207    0.3621    0.0000 O   0  0
    2.9000   -0.7931    0.0000 C   0  0
    2.8793    1.4241    0.0000 C   0  0
    4.1897    1.4241    0.0000 C   0  0
    1.9207   -0.0759    0.0000 C   0  0  1  0  0  0
    2.1483   -0.7931    0.0000 C   0  0  1  0  0  0
    2.8793    2.1828    0.0000 N   0  0
    2.2310    1.0517    0.0000 O   0  0
    4.1897    2.1828    0.0000 C   0  0
    1.2069    0.1586    0.0000 C   0  0
    1.7035   -1.3966    0.0000 O   0  0
    3.5310    2.5586    0.0000 C   0  0
    4.8379    2.5586    0.0000 C   0  0
    0.6483   -0.3414    0.0000 O   0  0
    3.5276    3.3069    0.0000 O   0  0
   -0.1034   -0.3379    0.0000 P   0  0
   -0.8517   -0.3379    0.0000 O   0  0
   -0.1034    0.4103    0.0000 O   0  0
   -0.1034   -1.0897    0.0000 O   0  0
   -1.6035   -0.3379    0.0000 P   0  0
   -2.3517   -0.3414    0.0000 O   0  0
   -1.6035    0.4103    0.0000 O   0  0
   -1.6035   -1.0897    0.0000 O   0  0
   -3.0621   -0.5759    0.0000 C   0  0  1  0  0  0
   -3.2931   -1.2931    0.0000 C   0  0  1  0  0  0
   -3.6724   -0.1379    0.0000 O   0  0
   -4.0483   -1.2931    0.0000 C   0  0  2  0  0  0
   -2.8517   -1.9000    0.0000 O   0  0
   -4.2759   -0.5759    0.0000 C   0  0  2  0  0  0
   -4.4931   -1.8966    0.0000 C   0  0
   -4.7793   -1.4828    0.0000 O   0  0
   -4.9897   -0.3414    0.0000 C   0  0
   -4.1897   -2.5828    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  1
 29 33  1  0
 31 34  1  6
 32 35  1  0
  7  8  1  0
 11 14  1  0
 29 31  1  0
M  END
> <Source_Id>
C03442

> <Synonyms>
dTDP-L-dihydrostreptose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-dihydrostreptose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@]1(O)CO

> <MMDid>
2501

> <Molecular_Formula>
C16H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.080847

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.6168  -13.2687    0.0000 C   0  0
   17.4485  -13.9398    0.0000 C   0  0
   19.8037  -13.9398    0.0000 C   0  0
   18.6168  -11.9840    0.0000 C   0  0
   17.4485  -15.3069    0.0000 C   0  0
   19.8037  -15.3069    0.0000 C   0  0
   19.7849  -11.3129    0.0000 O   0  0
   17.4421  -11.3191    0.0000 O   0  0
   18.6168  -16.0029    0.0000 C   0  0
   18.6168  -17.4215    0.0000 Hg  0  0
   17.0817  -18.3971    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C03444
CPD-29

> <Synonyms>
p-Chloromercuribenzoate
 p-Chloromercuribenzoic acid
p-chloromercuribenzoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
p-Chloromercuribenzoate

> <Canonical_Smiles>
OC(=O)c1ccc([Hg]Cl)cc1

> <MMDid>
2502

> <Molecular_Formula>
C7H5ClHgO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.96362271

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   18.4836  -15.5999    0.0000 C   0  0
   17.8963  -13.4923    0.0000 C   0  0
   19.6385  -16.1806    0.0000 C   0  0
   17.2699  -16.2198    0.0000 C   0  0
   17.8637  -16.9162    0.0000 C   0  0
   18.8490  -14.4645    0.0000 C   0  0
   18.4053  -12.1221    0.0000 C   0  0
   16.8326  -12.6898    0.0000 C   0  0
   20.1083  -15.1953    0.0000 C   0  0
   20.0953  -17.5247    0.0000 O   0  0
   17.8507  -15.1823    0.0000 C   0  0
   16.7870  -14.2361    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  2  0
  4 11  1  0
 11 12  1  0
  6  9  1  0
  6 11  1  0
M  END
> <Source_Id>
C03448
CPD-863
LMPR0102120010
DB02817

> <Synonyms>
(+)-exo-5-Hydroxycamphor
5-exo-hydroxycamphor
LMPR0102120010
5-Exo-Hydroxycamphor

> <Source>
KEGG_Compound
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(+)-exo-5-Hydroxycamphor

> <Canonical_Smiles>
CC1(C)C2CC(=O)C1(C)CC2O

> <MMDid>
2503

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   16.4701  -14.9275    0.0000 C   0  0
   16.4765  -13.5478    0.0000 C   0  0
   17.6725  -15.6298    0.0000 C   0  0
   15.2676  -15.6171    0.0000 C   0  0
   17.6725  -12.8708    0.0000 C   0  0
   15.2803  -12.8644    0.0000 O   0  0
   17.6725  -17.0222    0.0000 C   0  0
   15.2614  -16.9968    0.0000 C   0  0
   19.1215  -13.6491    0.0000 C   0  0
   16.4638  -17.6991    0.0000 C   0  0
   20.4441  -13.1934    0.0000 C   0  0
   19.1089  -14.9970    0.0000 N   0  0
   21.5643  -13.9908    0.0000 O   0  0
   20.4441  -11.8203    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
  8 10  1  0
M  END
> <Source_Id>
C03450

> <Synonyms>
(3-Arylcarbonyl)-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3-Arylcarbonyl)-alanine

> <Canonical_Smiles>
NC(CC(=O)c1ccccc1)C(=O)O

> <MMDid>
2504

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   19.4210  -12.9637    0.0000 C   0  0  1  0  0  0
   18.2469  -12.2865    0.0000 N   0  0
   19.4396  -14.5604    0.0000 C   0  0
   20.5890  -12.2865    0.0000 C   0  0
   17.0788  -12.9637    0.0000 C   0  0
   18.1413  -15.3121    0.0000 S   0  0
   21.9168  -13.2744    0.0000 N   0  0
   20.5890  -10.9322    0.0000 O   0  0
   15.9108  -12.2865    0.0000 C   0  0
   17.0788  -14.3119    0.0000 O   0  0
   18.1413  -16.6603    0.0000 C   0  0
   23.2340  -12.2526    0.0000 C   0  0
   14.7366  -12.9637    0.0000 C   0  0
   19.3091  -17.3375    0.0000 C   0  0  1  0  0  0
   16.9732  -17.3375    0.0000 O   0  0
   24.4081  -12.9297    0.0000 C   0  0
   13.5686  -12.2865    0.0000 C   0  0  1  0  0  0
   20.4835  -16.6603    0.0000 C   0  0
   19.3091  -18.6918    0.0000 O   0  0
   24.4018  -14.2779    0.0000 O   0  0
   25.5762  -12.2463    0.0000 O   0  0
   12.4006  -12.9637    0.0000 C   0  0
   13.5686  -10.9322    0.0000 N   0  0
   11.2327  -12.2804    0.0000 O   0  0
   12.4006  -14.3119    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  1
 16 20  1  0
 16 21  2  0
 17 22  1  1
 17 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
C03451
HMDB01066

> <Synonyms>
(R)-S-Lactoylglutathione
S-Lactoylglutathione

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-S-Lactoylglutathione

> <Canonical_Smiles>
C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
2505

> <Molecular_Formula>
C13H21N3O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.104938

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   14.1456   -8.4329    0.0000 C   0  0
   14.8564   -8.0237    0.0000 C   0  0
   14.1456   -9.2561    0.0000 C   0  0
   15.5747   -8.4329    0.0000 C   0  0
   14.8564   -7.2004    0.0000 O   0  0
   13.4306   -9.6737    0.0000 C   0  0
   15.5712   -9.2561    0.0000 O   0  0
   16.2897   -8.0203    0.0000 O   0  0
   12.7164   -9.2561    0.0000 C   0  0
   12.7198   -8.4329    0.0000 O   0  0
   12.0014   -9.6772    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C03453

> <Synonyms>
(Z)-5-Oxohex-2-enedioate
 gamma-Oxalocrotonate
 4-Oxalocrotonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-5-Oxohex-2-enedioate

> <Canonical_Smiles>
OC(=O)\C=C/CC(=O)C(=O)O

> <MMDid>
2506

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910582D

 38 38  0  0  0  0            999 V2000
    9.4500  -13.7532    0.0000 C   0  0
    9.4500  -15.1515    0.0000 C   0  0
    8.2314  -13.0604    0.0000 C   0  0
   10.6494  -13.0539    0.0000 C   0  0
    8.2314  -15.8636    0.0000 C   0  0
    9.4565  -16.8269    0.0000 C   0  0
   10.7586  -14.7603    0.0000 C   0  0
    7.0254  -13.7532    0.0000 C   0  0
    8.2948  -11.7384    0.0000 C   0  0
   11.8491  -13.7467    0.0000 C   0  0
    7.0254  -15.1515    0.0000 C   0  0
   13.0486  -13.0476    0.0000 C   0  0
   14.2545  -13.7403    0.0000 C   0  0
   13.0486  -11.6619    0.0000 C   0  0
   15.4540  -13.0411    0.0000 C   0  0
   16.6600  -13.7338    0.0000 C   0  0
   16.6663  -15.1130    0.0000 C   0  0
   17.8660  -15.8057    0.0000 C   0  0
   15.4605  -15.8186    0.0000 C   0  0
   19.0654  -15.1067    0.0000 C   0  0
   20.2714  -15.7994    0.0000 O   0  0
   21.4709  -15.1002    0.0000 C   0  0
   22.6703  -15.7929    0.0000 C   0  0
   21.4709  -13.7147    0.0000 O   0  0
   23.8698  -15.1002    0.0000 C   0  0
   25.0758  -15.7929    0.0000 C   0  0
   26.2754  -15.1002    0.0000 C   0  0
   27.4749  -15.7929    0.0000 C   0  0
   28.6809  -15.1002    0.0000 C   0  0
   29.8610  -15.7866    0.0000 C   0  0
   29.8610  -17.1786    0.0000 C   0  0
   28.6552  -17.8713    0.0000 C   0  0
   27.4621  -17.1721    0.0000 C   0  0
   26.2561  -17.8648    0.0000 C   0  0
   25.0566  -17.1721    0.0000 C   0  0
   23.8572  -17.8648    0.0000 C   0  0
   22.6512  -17.1657    0.0000 C   0  0
   21.4515  -17.8585    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 11  1  0
M  END
> <Source_Id>
C03455

> <Synonyms>
11-cis-Retinyl palmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-cis-Retinyl palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
2507

> <Molecular_Formula>
C36H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.45933

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.6371  -14.0795    0.0000 C   0  0
   19.6371  -15.4877    0.0000 C   0  0
   18.4148  -13.3820    0.0000 N   0  0
   20.8403  -13.3820    0.0000 O   0  0
   18.4148  -16.1979    0.0000 C   0  0
   20.8403  -16.1788    0.0000 O   0  0
   17.2115  -14.0795    0.0000 C   0  0
   17.2115  -15.4877    0.0000 C   0  0
   16.0020  -13.3820    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7  8  2  0
M  END
> <Source_Id>
C03458
CPD-2301

> <Synonyms>
2,3,6-Trihydroxypyridine
2,3,6-trihydroxypyridine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3,6-Trihydroxypyridine

> <Canonical_Smiles>
Oc1ccc(O)c(O)n1

> <MMDid>
2508

> <Molecular_Formula>
C5H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.026944

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.0148  -14.4226    0.0000 C   0  0
   17.8052  -15.1174    0.0000 C   0  0
   20.2244  -15.1174    0.0000 C   0  0
   19.0148  -13.0199    0.0000 O   0  0
   16.5890  -14.4226    0.0000 C   0  0
   17.8052  -16.6601    0.0000 O   0  0
   20.2244  -16.6601    0.0000 O   0  0
   21.4405  -14.4226    0.0000 O   0  0
   16.5956  -13.0199    0.0000 O   0  0
   15.3795  -15.1240    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C03459
CPD-66

> <Synonyms>
2-Hydroxy-3-oxosuccinate
 Oxaloglycolate
2-hydroxy-3-oxosuccinate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-oxosuccinate

> <Canonical_Smiles>
OC(C(=O)O)C(=O)C(=O)O

> <MMDid>
2509

> <Molecular_Formula>
C4H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.00079

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
    0.7897    2.7586    0.0000 N   0  0
    0.4793    1.4552    0.0000 C   0  0  1  0  0  0
   -0.5207    2.7586    0.0000 C   0  0
    0.7897    3.5172    0.0000 C   0  0
    0.2517    0.7517    0.0000 C   0  0  1  0  0  0
   -0.1414    1.9035    0.0000 O   0  0
   -0.5207    3.5172    0.0000 C   0  0
   -1.1793    2.3759    0.0000 N   0  0
    0.1345    3.8966    0.0000 N   0  0
   -0.5138    0.7517    0.0000 C   0  0  1  0  0  0
    0.6931    0.1448    0.0000 O   0  0
   -0.7517    1.4655    0.0000 C   0  0  1  0  0  0
   -1.1793    3.8897    0.0000 C   0  0
   -1.8276    2.7586    0.0000 C   0  0
   -0.9000    0.2138    0.0000 O   0  0
   -1.4552    1.6862    0.0000 C   0  0
   -1.8276    3.5172    0.0000 N   0  0
   -1.1828    4.6414    0.0000 N   0  0
   -1.6965    0.2172    0.0000 P   0  0
   -2.4793    1.2034    0.0000 O   0  0
   -1.6379    0.9310    0.0000 O   0  0
   -2.4310    0.2000    0.0000 O   0  0
   -1.7035   -0.5379    0.0000 O   0  0
   -3.6759    1.1897    0.0000 P   0  0
   -3.6793   -0.4000    0.0000 O   0  0
   -3.6724    1.9448    0.0000 O   0  0
   -4.4310    1.2000    0.0000 O   0  0
   -3.6724   -1.9276    0.0000 P   0  0
   -2.8931   -1.9138    0.0000 O   0  0
   -3.6862   -2.8172    0.0000 O   0  0
   -4.4276   -1.9172    0.0000 O   0  0
   -2.2448   -1.5379    0.0000 C   0  0
   -1.5966   -1.9138    0.0000 C   0  0
   -0.6793   -1.5586    0.0000 C   0  0
   -1.5828   -2.5828    0.0000 C   0  0
   -1.5828   -1.1379    0.0000 C   0  0
   -0.0310   -1.9345    0.0000 C   0  0
   -0.6793   -0.8103    0.0000 O   0  0
    0.6207   -1.5586    0.0000 N   0  0
   -0.0310   -2.6862    0.0000 O   0  0
    1.2690   -1.9345    0.0000 C   0  0
    1.9172   -1.5586    0.0000 C   0  0
    2.5690   -1.9345    0.0000 C   0  0
    3.2172   -1.5586    0.0000 N   0  0
    2.5690   -2.6862    0.0000 O   0  0
    3.8655   -1.9345    0.0000 C   0  0
    4.5172   -1.5586    0.0000 C   0  0
    5.1655   -1.9345    0.0000 S   0  0
    5.8138   -1.5586    0.0000 C   0  0
    6.4621   -1.9345    0.0000 C   0  0
    5.8172   -0.8103    0.0000 O   0  0
    6.4621   -2.6828    0.0000 C   0  0
    7.1138   -1.5586    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C03460
HMDB01011

> <Synonyms>
2-Methylprop-2-enoyl-CoA
 Methacrylyl-CoA
 Methylacrylyl-CoA
Methacrylyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylprop-2-enoyl-CoA

> <Canonical_Smiles>
CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2510

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.5276    0.0241    0.0000 C   0  0
    0.1207   -0.3517    0.0000 C   0  0
   -1.1759   -0.3517    0.0000 C   0  0
   -0.5276    0.7724    0.0000 C   0  0
    0.7724    0.0241    0.0000 C   0  0
   -1.8276    0.0241    0.0000 C   0  0
    1.4207   -0.3517    0.0000 C   0  0
   -2.4759   -0.3517    0.0000 C   0  0
    2.0690    0.0241    0.0000 C   0  0
   -3.1241    0.0241    0.0000 C   0  0
    2.7207   -0.3517    0.0000 C   0  0
    2.0690    0.7724    0.0000 C   0  0
   -3.7759   -0.3517    0.0000 C   0  0
   -3.1241    0.7724    0.0000 C   0  0
    3.3690    0.0241    0.0000 C   0  0
    4.0172   -0.3517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
M  END
> <Source_Id>
C03461
C16501

> <Synonyms>
2-trans,6-trans-Farnesal
Farnesal

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-trans,6-trans-Farnesal

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=O)\C)\C)C

> <MMDid>
2511

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910582D

 62 67  0  0  1  0            999 V2000
   -0.6379    0.6655    0.0000 C   0  0  1  0  0  0
   -0.4379    1.2897    0.0000 C   0  0  2  0  0  0
   -1.2966    0.6655    0.0000 C   0  0  2  0  0  0
    0.1966    0.1138    0.0000 O   0  0
    0.3310    1.9724    0.0000 O   0  0
   -0.9690    1.6724    0.0000 O   0  0
   -1.4966    1.2897    0.0000 C   0  0  1  0  0  0
   -1.9483    0.3000    0.0000 C   0  0
   -1.2931    0.0379    0.0000 O   0  0
   -0.3414   -0.9241    0.0000 C   0  0  1  0  0  0
    0.3172    2.7828    0.0000 C   0  0  2  0  0  0
   -2.1172    1.4966    0.0000 C   0  0
   -2.5103    0.6345    0.0000 O   0  0
   -0.3414   -1.5862    0.0000 C   0  0  2  0  0  0
   -0.9172   -0.5966    0.0000 O   0  0
   -0.2517    3.1172    0.0000 C   0  0  2  0  0  0
    0.8897    3.1172    0.0000 C   0  0  1  0  0  0
   -0.9172   -1.9207    0.0000 C   0  0  1  0  0  0
    0.2759   -1.9690    0.0000 N   0  0
   -1.4828   -0.9241    0.0000 C   0  0  2  0  0  0
   -0.2517    3.7793    0.0000 C   0  0  1  0  0  0
   -1.1655    2.7069    0.0000 N   0  0
    0.8897    3.7793    0.0000 C   0  0  2  0  0  0
    1.4586    2.7931    0.0000 O   0  0
   -1.4828   -1.5862    0.0000 C   0  0  2  0  0  0
   -0.9276   -2.4931    0.0000 O   0  0
    0.8517   -2.5448    0.0000 C   0  0
   -2.0483   -0.5966    0.0000 C   0  0
    0.3172    4.1069    0.0000 C   0  0  2  0  0  0
   -0.7448    4.2517    0.0000 O   0  0
   -1.7276    3.0379    0.0000 C   0  0
    1.4552    4.1103    0.0000 O   0  0
   -2.0517   -1.9103    0.0000 O   0  0
   -0.9276   -3.1483    0.0000 P   0  0
   -2.6172   -0.9241    0.0000 O   0  0
    0.3138    4.7621    0.0000 N   0  0
   -2.2966    2.7138    0.0000 N   0  0
   -1.7276    3.6897    0.0000 N   0  0
   -0.2759   -3.1483    0.0000 O   0  0
   -1.7379   -3.1552    0.0000 O   0  0
   -0.9276   -3.8034    0.0000 O   0  0
   -0.2517    5.0862    0.0000 C   0  0
    0.5138   -3.0276    0.0000 C   0  0
   -0.2552    5.7414    0.0000 N   0  0
   -0.8172    4.7586    0.0000 N   0  0
    1.1345   -3.2310    0.0000 C   0  0  1  0  0  0
    1.6621   -2.8483    0.0000 O   0  0
    1.3345   -3.8586    0.0000 C   0  0  2  0  0  0
    2.1931   -3.2310    0.0000 C   0  0  2  0  0  0
    1.9931   -3.8586    0.0000 C   0  0  2  0  0  0
    0.9483   -4.3862    0.0000 O   0  0
    2.7759   -2.1034    0.0000 N   0  0
    2.3759   -4.3862    0.0000 O   0  0
    2.1483   -1.9035    0.0000 C   0  0
    3.1621   -1.5759    0.0000 C   0  0
    2.1483   -1.2448    0.0000 C   0  0
    1.5724   -2.2379    0.0000 N   0  0
    2.7759   -1.0414    0.0000 N   0  0
    1.5724   -0.9172    0.0000 C   0  0
    1.0069   -1.9035    0.0000 C   0  0
    1.0069   -1.2448    0.0000 N   0  0
    1.5724   -0.2621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  0
 10  4  1  1
 11  5  1  6
  7 12  1  6
  8 13  2  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  1
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  6
 21 29  1  0
 21 30  1  6
 22 31  1  0
 23 32  1  6
 25 33  1  1
 26 34  1  0
 28 35  1  0
 29 36  1  1
 31 37  1  0
 31 38  2  0
 34 39  1  0
 34 40  1  0
 34 41  2  0
 36 42  1  0
 39 43  1  0
 42 44  1  0
 42 45  2  0
 46 43  1  1
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  1
 50 53  1  6
 52 54  1  0
 52 55  1  0
 54 56  2  0
 54 57  1  0
 55 58  2  0
 56 59  1  0
 57 60  2  0
 59 61  2  0
 59 62  1  0
  6  7  1  0
 20 25  1  0
 23 29  1  0
 49 50  1  0
 56 58  1  0
 60 61  1  0
M  END
> <Source_Id>
C03462

> <Synonyms>
3''-Adenylylstreptomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3''-Adenylylstreptomycin

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56

> <MMDid>
2512

> <Molecular_Formula>
C31H51N12O18P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
12

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.318195

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.0147  -14.4262    0.0000 C   0  0
   17.8179  -15.1901    0.0000 C   0  0
   20.2178  -15.1201    0.0000 C   0  0
   19.0147  -13.0447    0.0000 O   0  0
   16.6210  -14.4262    0.0000 C   0  0
   17.8179  -16.5778    0.0000 C   0  0
   20.2433  -16.6225    0.0000 O   0  0
   21.4147  -14.4262    0.0000 O   0  0
   15.4179  -15.1201    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C03465
HMDB00491
2-KETO-3-METHYL-VALERATE

> <Synonyms>
3-Methyl-2-oxopentanoate
 2-Oxo-3-methylvalerate
3-Methyl-2-oxovaleric acid
2-keto-3-methyl-valerate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methyl-2-oxopentanoate

> <Canonical_Smiles>
CCC(C)C(=O)C(=O)O

> <MMDid>
2513

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6345    2.7586    0.0000 N   0  0
    0.3207    1.4552    0.0000 C   0  0  2  0  0  0
   -0.6793    2.7586    0.0000 C   0  0
    0.6345    3.5172    0.0000 C   0  0
   -0.2966    1.9035    0.0000 O   0  0
    0.0966    0.7517    0.0000 C   0  0  1  0  0  0
   -0.6793    3.5172    0.0000 C   0  0
   -1.3345    2.3759    0.0000 N   0  0
   -0.0207    3.9000    0.0000 N   0  0
   -0.9069    1.4655    0.0000 C   0  0  1  0  0  0
   -0.6690    0.7517    0.0000 C   0  0  1  0  0  0
    0.5379    0.1448    0.0000 O   0  0
   -1.3345    3.8931    0.0000 C   0  0
   -1.9862    2.7586    0.0000 C   0  0
   -1.6103    1.6862    0.0000 C   0  0
   -1.0552    0.2138    0.0000 O   0  0
   -1.9862    3.5172    0.0000 N   0  0
   -1.3379    4.6414    0.0000 N   0  0
   -2.6379    1.2034    0.0000 O   0  0
   -1.8517    0.2207    0.0000 P   0  0
   -3.8345    1.1897    0.0000 P   0  0
   -1.7931    0.9310    0.0000 O   0  0
   -2.5862    0.2000    0.0000 O   0  0
   -1.8586   -0.5345    0.0000 O   0  0
   -3.8345   -0.3966    0.0000 O   0  0
   -3.8276    1.9483    0.0000 O   0  0
   -4.5862    1.2034    0.0000 O   0  0
   -3.8276   -1.9276    0.0000 P   0  0
   -3.0483   -1.9138    0.0000 O   0  0
   -3.8414   -2.8138    0.0000 O   0  0
   -4.5828   -1.9138    0.0000 O   0  0
   -2.4000   -1.5379    0.0000 C   0  0
   -1.7517   -1.9138    0.0000 C   0  0
   -0.8345   -1.5586    0.0000 C   0  0
   -1.7379   -2.5793    0.0000 C   0  0
   -1.7379   -1.1379    0.0000 C   0  0
   -0.1862   -1.9345    0.0000 C   0  0
   -0.8345   -0.8103    0.0000 O   0  0
    0.4621   -1.5586    0.0000 N   0  0
   -0.1862   -2.6828    0.0000 O   0  0
    1.1138   -1.9345    0.0000 C   0  0
    1.7621   -1.5586    0.0000 C   0  0
    2.4138   -1.9345    0.0000 C   0  0
    3.0621   -1.5586    0.0000 N   0  0
    2.4138   -2.6828    0.0000 O   0  0
    3.7103   -1.9345    0.0000 C   0  0
    4.3621   -1.5586    0.0000 C   0  0
    5.0103   -1.9345    0.0000 S   0  0
    5.6586   -1.5586    0.0000 C   0  0
    6.3069   -1.9345    0.0000 C   0  0
    5.6621   -0.8069    0.0000 O   0  0
    6.9586   -1.5586    0.0000 C   0  0
    6.9586   -0.8069    0.0000 C   0  0
    7.6069   -1.9345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03466

> <Synonyms>
3-Methyl-vinylacetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methyl-vinylacetyl-CoA

> <Canonical_Smiles>
CC(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2514

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.2897   -0.0828    0.0000 C   0  0
    0.3621    0.2931    0.0000 C   0  0
   -0.9379    0.2931    0.0000 C   0  0
   -0.2897   -0.8345    0.0000 O   0  0
    1.0103   -0.0828    0.0000 C   0  0
   -1.5862   -0.0828    0.0000 C   0  0
   -0.9379    1.0414    0.0000 C   0  0
    1.0069   -0.8345    0.0000 O   0  0
    1.6586    0.2931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C03467
CPD-7030
LMFA01020276

> <Synonyms>
beta-Ketoisocaproate
 beta-Ketoisocaproic acid
 3-Oxo-4-methylpentanoic acid
 3-Oxo-4-methylpentanoate
beta-ketoisocaproate
LMFA01020276

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Ketoisocaproate

> <Canonical_Smiles>
CC(C)C(=O)CC(=O)O

> <MMDid>
2515

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    5.4750   -2.4500    0.0000 C   0  0  1  0  0  0
    6.1790   -2.0445    0.0000 N   0  0
    6.1784   -1.2378    0.0000 C   0  0
    5.4819   -0.8288    0.0000 C   0  0
    6.1745   -5.0245    0.0000 C   0  0  2  0  0  0
    6.1745   -4.2349    0.0000 C   0  0  1  0  0  0
    6.8501   -5.4264    0.0000 C   0  0  2  0  0  0
    5.4945   -5.4161    0.0000 C   0  0
    6.8501   -3.8398    0.0000 C   0  0
    5.4779   -3.8315    0.0000 C   0  0
    7.4169   -6.3324    0.0000 O   0  0
    7.5370   -5.0245    0.0000 O   0  0
    4.8181   -5.0176    0.0000 C   0  0
    7.5370   -4.2349    0.0000 C   0  0
    6.8467   -3.0607    0.0000 C   0  0
    6.4143   -6.8165    0.0000 C   0  0  2  0  0  0
    7.5266   -2.6655    0.0000 O   0  0
    6.1676   -2.6690    0.0000 O   0  0
    5.7345   -6.4214    0.0000 O   0  0
    6.4143   -7.5957    0.0000 C   0  0  1  0  0  0
    8.2030   -3.0607    0.0000 C   0  0
    5.0546   -6.8165    0.0000 C   0  0  1  0  0  0
    5.7345   -7.9943    0.0000 C   0  0  2  0  0  0
    7.0977   -7.9943    0.0000 O   0  0
    5.0546   -7.5957    0.0000 C   0  0  2  0  0  0
    4.3816   -6.4214    0.0000 C   0  0
    5.7345   -8.7734    0.0000 O   0  0
    4.3816   -7.9943    0.0000 O   0  0
    3.7810   -6.9262    0.0000 O   0  0
    4.7744   -2.0396    0.0000 C   0  0
    4.7814   -1.2309    0.0000 C   0  0
    4.0757   -2.4442    0.0000 N   0  0
    3.3758   -2.0275    0.0000 C   0  0
    3.3868   -1.2212    0.0000 C   0  0
    2.6967   -0.8106    0.0000 C   0  0
    1.9915   -1.2022    0.0000 C   0  0
    1.9806   -2.0085    0.0000 C   0  0
    2.6748   -2.4233    0.0000 C   0  0
  5  8  1  6
  6  9  1  0
  6 10  1  6
  7 11  1  1
  7 12  1  0
  8 13  2  0
  9 14  2  0
  9 15  1  0
 16 11  1  1
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
 12 14  1  0
 23 25  1  0
  1 10  1  1
 30 31  2  0
  1  2  1  0
  2  3  1  0
 33 32  1  0
 32 30  1  0
 31 34  1  0
 31  4  1  0
  3  4  1  0
  1 30  1  0
  5  6  1  0
  5  7  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <Source_Id>
C03470

> <Synonyms>
3-alpha(S)-Strictosidine
 Strictosidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-alpha(S)-Strictosidine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]3NCCc4c3[nH]c5ccccc45

> <MMDid>
2516

> <Molecular_Formula>
C27H34N2O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.226433

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.4100  -13.7153    0.0000 C   0  0
   18.4037  -12.3186    0.0000 C   0  0
   19.6273  -14.4137    0.0000 C   0  0
   17.1927  -14.4263    0.0000 C   0  0
   19.6080  -11.6202    0.0000 C   0  0
   17.1927  -11.6266    0.0000 N   0  0
   19.6337  -15.8294    0.0000 C   0  0
   17.1992  -15.8166    0.0000 C   0  0
   18.4163  -16.5214    0.0000 C   0  0
   18.4100  -17.9117    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C03473

> <Synonyms>
1-(p-Hydroxyphenyl)ethylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(p-Hydroxyphenyl)ethylamine

> <Canonical_Smiles>
CC(N)c1ccc(O)cc1

> <MMDid>
2517

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.2069   -0.1172    0.0000 C   0  0
   -0.2034    0.7103    0.0000 C   0  0
    0.5103   -0.5345    0.0000 C   0  0
   -0.9207   -0.5310    0.0000 C   0  0
    0.5172    1.1241    0.0000 N   0  3
   -0.9207    1.1276    0.0000 C   0  0
    1.2310   -0.1241    0.0000 C   0  0
    0.5069   -1.3586    0.0000 N   0  3
   -1.6414   -0.1172    0.0000 C   0  0
    1.2345    0.7034    0.0000 C   0  0
    0.5207    1.9483    0.0000 O   0  5
   -1.6414    0.7103    0.0000 C   0  0
   -0.2103   -1.7690    0.0000 O   0  0
    1.2207   -1.7759    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  2  0
  8 14  1  0
  7 10  1  0
  9 12  1  0
M  CHG  4   5   1   8   1  11  -1  14  -1
M  END
> <Source_Id>
C03474
4-NITROQUINOLINE-N-OXIDE

> <Synonyms>
4-Nitroquinoline N-oxide
 4-Nitroquinoline 1-oxide
4-nitroquinoline-N-oxide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Nitroquinoline N-oxide

> <Canonical_Smiles>
[O-][N+](=O)c1cc[n+]([O-])c2ccccc12

> <MMDid>
2518

> <Molecular_Formula>
C9H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.037843

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   19.5903  -15.8681    0.0000 C   0  0
   20.8082  -15.1450    0.0000 C   0  0
   19.6030  -17.2763    0.0000 C   0  0
   18.3723  -15.1702    0.0000 N   0  0
   22.0451  -15.8427    0.0000 C   0  0
   20.7891  -13.7177    0.0000 C   0  0
   18.3850  -17.9740    0.0000 O   0  0
   20.8399  -17.9740    0.0000 C   0  0
   17.1672  -15.8744    0.0000 C   0  0
   23.2058  -15.1132    0.0000 N   0  0
   22.0641  -17.2636    0.0000 C   0  0
   22.0198  -12.9881    0.0000 C   0  0
   19.5840  -13.0389    0.0000 O   0  0
   17.1672  -17.2699    0.0000 C   0  0
   15.9557  -15.1893    0.0000 C   0  0
   23.2694  -13.6861    0.0000 C   0  0
   23.2631  -17.9487    0.0000 O   0  0
   15.9557  -17.9740    0.0000 C   0  0
   15.9493  -13.7939    0.0000 C   0  0
   14.7567  -15.8744    0.0000 C   0  0
   24.4619  -12.9819    0.0000 C   0  0
   14.7567  -17.2699    0.0000 C   0  0
   14.7567  -13.0961    0.0000 C   0  0
   17.1481  -13.1088    0.0000 O   0  0
   25.6608  -13.6669    0.0000 O   0  0
   24.4428  -11.6754    0.0000 O   0  0
   13.5516  -13.8001    0.0000 C   0  0
   12.3526  -13.1151    0.0000 C   0  0
   13.5516  -15.1893    0.0000 N   0  0
   12.3526  -11.7385    0.0000 O   0  0
   11.1664  -13.8192    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  2  0
 21 25  1  0
 21 26  2  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
  8 11  1  0
  9 14  1  0
 12 16  2  0
 20 22  2  0
M  END
> <Source_Id>
C03476
512-DIHYDROXANTHOMMATIN

> <Synonyms>
5,12-Dihydroxanthommatin
5,12-dihydroxanthommatin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5,12-Dihydroxanthommatin

> <Canonical_Smiles>
NC(CC(=O)c1cccc2OC3=CC(=O)c4nc(cc(O)c4C3Nc12)C(=O)O)C(=O)O

> <MMDid>
2519

> <Molecular_Formula>
C20H15N3O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.085917

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   10.0793  -13.8413    0.0000 C   0  0
   11.2532  -14.5157    0.0000 N   0  0
   10.0793  -12.5051    0.0000 C   0  0
    8.9180  -14.5218    0.0000 C   0  0
   12.5007  -13.8600    0.0000 C   0  0
   11.2358  -15.8393    0.0000 C   0  0
   11.2469  -11.8183    0.0000 N   0  0
    8.9180  -11.8371    0.0000 N   0  0
    7.7693  -13.8413    0.0000 N   0  0
    8.9118  -15.8518    0.0000 O   0  0
   12.5582  -12.5114    0.0000 C   0  0
   13.9118  -14.5531    0.0000 C   0  0
   10.0432  -16.4261    0.0000 O   0  0
    7.7693  -12.5051    0.0000 C   0  0
   15.5614  -13.7164    0.0000 N   0  0
    6.6204  -11.8371    0.0000 N   0  0
   17.0908  -14.5157    0.0000 C   0  0
   17.6528  -13.3479    0.0000 C   0  0
   17.7589  -15.6770    0.0000 C   0  0
   19.1014  -13.3668    0.0000 C   0  0
   19.1014  -15.6770    0.0000 C   0  0
   19.7693  -14.5218    0.0000 C   0  0
   20.9182  -13.8662    0.0000 C   0  0
   22.2732  -14.5656    0.0000 N   0  0
   20.9246  -12.5364    0.0000 O   0  0
   23.9028  -13.9036    0.0000 C   0  0
   25.0517  -14.5718    0.0000 C   0  0
   23.8390  -12.5800    0.0000 C   0  0
   26.2006  -13.9100    0.0000 C   0  0
   24.9879  -11.9182    0.0000 O   0  0
   22.6839  -11.9182    0.0000 O   0  0
   27.3495  -14.5781    0.0000 C   0  0
   27.3432  -16.1117    0.0000 O   0  0
   28.4982  -13.9100    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  8 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
  7 11  1  0
  9 14  1  0
 21 22  2  0
M  END
> <Source_Id>
C03479
HMDB01562

> <Synonyms>
5-Formyltetrahydrofolate
 L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid
 Folinic acid
N5-Formyl-H4F

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Formyltetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N(C=O)C(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
2520

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   26.1122  -14.3462    0.0000 N   0  0
   24.8101  -13.9599    0.0000 C   0  0
   25.3148  -16.4148    0.0000 C   0  0  2  0  0  0
   26.8724  -13.2310    0.0000 C   0  0
   24.7852  -12.6078    0.0000 C   0  0
   23.6387  -14.6702    0.0000 N   0  0
   24.1869  -15.6546    0.0000 O   0  0
   25.0219  -17.7794    0.0000 C   0  0  1  0  0  0
   26.0625  -12.1716    0.0000 N   0  0
   23.5888  -11.9349    0.0000 C   0  0
   22.3662  -14.0222    0.0000 C   0  0
   23.1277  -16.4959    0.0000 C   0  0  1  0  0  0
   23.5888  -17.7545    0.0000 C   0  0  1  0  0  0
   25.9440  -18.9589    0.0000 O   0  0
   22.4174  -12.6452    0.0000 N   0  0
   23.5639  -10.4084    0.0000 N   0  0
   21.8193  -16.1282    0.0000 C   0  0
   22.7414  -18.9369    0.0000 O   0  0
   20.8473  -17.0691    0.0000 O   0  0
   19.4889  -17.0691    0.0000 P   0  0
   18.1367  -17.0691    0.0000 O   0  0
   19.4889  -15.7170    0.0000 O   0  0
   19.4889  -18.4274    0.0000 O   0  0
   16.7785  -17.0691    0.0000 P   0  0
   15.4263  -17.0691    0.0000 O   0  0
   16.7785  -15.7170    0.0000 O   0  0
   16.7785  -18.4274    0.0000 O   0  0
   14.0681  -17.0691    0.0000 P   0  0
   12.7161  -17.0691    0.0000 O   0  0
   14.0681  -15.7170    0.0000 O   0  0
   14.0681  -18.4274    0.0000 O   0  0
   11.3577  -17.0691    0.0000 P   0  0
   10.0055  -17.0691    0.0000 O   0  0
   11.3577  -15.7170    0.0000 O   0  0
   11.3577  -18.4274    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03483
HMDB01364

> <Synonyms>
Adenosine tetraphosphate
 Adenosine 5'-tetraphosphate
Adenosine tetraphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Adenosine tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
2521

> <Molecular_Formula>
C10H17N5O16P4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.962083

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   24.8127  -16.7367    0.0000 C   0  0  2  0  0  0
   25.6634  -14.4929    0.0000 N   0  0
   23.7031  -15.9353    0.0000 O   0  0
   24.4058  -18.0004    0.0000 C   0  0  1  0  0  0
   24.4922  -13.8087    0.0000 C   0  0
   26.8408  -13.8332    0.0000 C   0  0
   22.6182  -16.7181    0.0000 C   0  0  1  0  0  0
   23.0435  -18.0004    0.0000 C   0  0  1  0  0  0
   25.2010  -19.0091    0.0000 O   0  0
   24.4982  -12.4710    0.0000 N   0  0
   23.3272  -14.4745    0.0000 O   0  0
   26.8408  -12.4710    0.0000 C   0  0
   21.3421  -16.3236    0.0000 C   0  0
   22.2730  -19.0214    0.0000 O   0  0
   25.6695  -11.7867    0.0000 C   0  0
   20.0045  -16.3236    0.0000 O   0  0
   25.6695  -10.4490    0.0000 N   0  0
   18.6607  -16.3236    0.0000 P   0  0
   17.3230  -16.3236    0.0000 O   0  0
   18.6607  -17.6613    0.0000 O   0  0
   18.6607  -14.9798    0.0000 O   0  0
   15.9731  -16.3236    0.0000 P   0  0
   14.6292  -16.3236    0.0000 O   0  0
   15.9669  -17.6613    0.0000 O   0  0
   15.9731  -14.9798    0.0000 O   0  0
   13.9635  -17.4825    0.0000 C   0  0
   12.6197  -17.4825    0.0000 C   0  0
   11.9477  -18.6477    0.0000 N   0  0
    9.8660  -18.6538    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C03486

> <Synonyms>
CDP-N-methylethanolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-N-methylethanolamine

> <Canonical_Smiles>
CNCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
2522

> <Molecular_Formula>
C12H22N4O11P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.076035

$$$$

  SciTegic01210910582D

 19 18  0  0  1  0            999 V2000
   -0.1483    0.3586    0.0000 C   0  0  2  0  0  0
   -0.7966   -0.0138    0.0000 C   0  0
    0.5000   -0.0138    0.0000 C   0  0
   -0.1483    1.1103    0.0000 O   0  0
   -1.4483    0.3586    0.0000 C   0  0
   -0.4759   -0.7414    0.0000 C   0  0
   -1.3138   -0.6759    0.0000 C   0  0
    1.2931    0.4034    0.0000 N   0  0
    0.5000   -0.7655    0.0000 O   0  0
   -2.0966   -0.0138    0.0000 O   0  0
    2.2172    0.0103    0.0000 C   0  0
   -2.8483   -0.0138    0.0000 P   0  0
    2.8655    0.3862    0.0000 C   0  0
   -3.5966   -0.0138    0.0000 O   0  0
   -2.8483    0.7345    0.0000 O   0  0
   -2.8483   -0.7655    0.0000 O   0  0
    3.5172    0.0103    0.0000 C   0  0
    3.5138   -0.7414    0.0000 O   0  0
    4.1655    0.3862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C03492

> <Synonyms>
D-4'-Phosphopantothenate
 (R)-4'-Phosphopantothenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-4'-Phosphopantothenate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)O

> <MMDid>
2523

> <Molecular_Formula>
C9H18NO8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.077006

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   19.5591  -15.4216    0.0000 C   0  0  1  0  0  0
   20.8317  -14.6867    0.0000 C   0  0
   18.2863  -14.6867    0.0000 C   0  0
   20.8317  -13.2171    0.0000 O   0  0
   22.1045  -15.4216    0.0000 O   0  0
   19.5516  -16.8912    0.0000 N   0  0
   18.2802  -13.3477    0.0000 C   0  0
   17.1439  -15.3626    0.0000 C   0  0
   17.1193  -12.6843    0.0000 C   0  0
   15.9398  -14.8219    0.0000 C   0  0
   15.9644  -13.3722    0.0000 C   0  0
   14.8035  -12.7149    0.0000 O   0  0
  1  2  1  0
  2  4  2  0
  2  5  1  0
  1  3  1  0
  1  6  1  6
  3  7  1  0
  3  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 11  2  0
M  END
> <Source_Id>
C03493
D05292

> <Synonyms>
D-4-Hydroxyphenylglycine
Oxfenicine (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
D-4-Hydroxyphenylglycine

> <Canonical_Smiles>
N[C@@H](C(=O)O)c1ccc(O)cc1

> <MMDid>
2524

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
    1.6241   -0.1690    0.0000 P   0  0
    0.9103    0.2414    0.0000 O   0  0
    2.3414    0.2414    0.0000 O   0  0
    1.4103    0.6276    0.0000 O   0  0
    1.6241   -0.9931    0.0000 O   0  0
    0.1966   -0.1690    0.0000 C   0  0
   -0.5172    0.2414    0.0000 C   0  0  2  0  0  0
   -1.2310   -0.1690    0.0000 C   0  0  1  0  0  0
   -0.5172    1.0690    0.0000 O   0  0
   -1.9483    0.2414    0.0000 C   0  0
   -1.2310   -0.9931    0.0000 O   0  0
   -2.6621   -0.1690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  8 11  1  6
 10 12  1  0
M  END
> <Source_Id>
C03494

> <Synonyms>
D-Erythritol 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Erythritol 4-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
2525

> <Molecular_Formula>
C4H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.024242

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   20.0549  -16.7116    0.0000 C   0  0  2  0  0  0
   20.8222  -14.5842    0.0000 N   0  0
   18.9507  -15.9194    0.0000 O   0  0
   19.6370  -18.0092    0.0000 C   0  0
   19.6494  -13.8918    0.0000 C   0  0
   22.0139  -13.8918    0.0000 C   0  0
   17.8589  -16.7116    0.0000 C   0  0  1  0  0  0
   18.2706  -18.0092    0.0000 C   0  0  1  0  0  0
   19.6494  -12.5192    0.0000 N   0  0
   18.4702  -14.5655    0.0000 O   0  0
   22.0139  -12.5192    0.0000 C   0  0
   16.5675  -16.2812    0.0000 C   0  0
   17.4659  -18.8910    0.0000 O   0  0
   20.8222  -11.8393    0.0000 C   0  0
   23.1866  -11.8393    0.0000 C   0  0
   16.2930  -14.9585    0.0000 O   0  0
   20.8222  -10.4854    0.0000 N   0  0
   14.9330  -14.9524    0.0000 P   0  0
   13.6478  -15.0035    0.0000 O   0  0
   14.9330  -13.6685    0.0000 O   0  0
   14.8880  -16.2734    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  2  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C03495

> <Synonyms>
Deoxy-5-methylcytidylate
 5-Methyldeoxycytidine 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxy-5-methylcytidylate

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N=C1N

> <MMDid>
2526

> <Molecular_Formula>
C10H16N3O7P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.072589

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   17.8039  -14.7917    0.0000 C   0  0
   19.0210  -14.0900    0.0000 C   0  0
   16.5935  -14.0900    0.0000 C   0  0  1  0  0  0
   20.2313  -14.7917    0.0000 O   0  0
   19.0210  -12.6927    0.0000 O   0  0
   15.3829  -14.7917    0.0000 C   0  0
   16.5935  -12.6927    0.0000 O   0  0
   20.2313  -16.1956    0.0000 C   0  0
   21.4419  -16.8973    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C03499

> <Synonyms>
Ethyl (R)-3-hydroxybutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl (R)-3-hydroxybutanoate

> <Canonical_Smiles>
CCOC(=O)C[C@@H](C)O

> <MMDid>
2527

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   17.8039  -14.7917    0.0000 C   0  0
   19.0210  -14.0900    0.0000 C   0  0
   16.5935  -14.0900    0.0000 C   0  0
   20.2313  -14.7917    0.0000 O   0  0
   19.0210  -12.6927    0.0000 O   0  0
   15.3829  -14.7917    0.0000 C   0  0
   16.5935  -12.6927    0.0000 O   0  0
   20.2313  -16.1956    0.0000 C   0  0
   21.4419  -16.8973    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C03500
ETHYL-ACETOACETATE

> <Synonyms>
Ethyl 3-oxobutanoate
 Ethyl acetoacetate
ethyl-acetoacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ethyl 3-oxobutanoate

> <Canonical_Smiles>
CCOC(=O)CC(=O)C

> <MMDid>
2528

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   31.5440  -28.1767    0.0000 C   0  0
   31.6011  -29.6511    0.0000 C   0  0
   32.8244  -27.4750    0.0000 C   0  0
   30.3778  -27.4685    0.0000 O   0  0
   30.3843  -30.3143    0.0000 C   0  0
   32.8050  -30.2886    0.0000 O   0  0
   32.8179  -26.0842    0.0000 C   0  0
   34.0412  -28.1703    0.0000 C   0  0
   29.1481  -28.1896    0.0000 C   0  0
   29.1481  -29.6059    0.0000 C   0  0
   30.3585  -31.6598    0.0000 O   0  0
   34.0220  -30.9902    0.0000 C   0  0  2  0  0  0
   34.0220  -25.3697    0.0000 C   0  0
   35.1817  -27.4685    0.0000 C   0  0
   27.9184  -27.4879    0.0000 C   0  0
   27.9184  -30.3207    0.0000 C   0  0
   35.2388  -30.2886    0.0000 O   0  0
   34.0220  -32.3939    0.0000 C   0  0  1  0  0  0
   35.2388  -26.0650    0.0000 C   0  0
   26.7080  -28.1896    0.0000 C   0  0
   26.7080  -29.6059    0.0000 C   0  0
   36.4556  -30.9902    0.0000 C   0  0  1  0  0  0
   35.2388  -33.0956    0.0000 C   0  0  2  0  0  0
   32.8050  -33.0956    0.0000 O   0  0
   36.4556  -32.3939    0.0000 C   0  0  1  0  0  0
   37.6531  -30.2886    0.0000 C   0  0
   35.2388  -34.4927    0.0000 O   0  0
   37.6531  -33.0956    0.0000 O   0  0
   38.7284  -31.1963    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  6
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  6
 25 28  1  6
 26 29  1  0
  9 10  2  0
 14 19  1  0
 20 21  1  0
 23 25  1  0
M  END
> <Source_Id>
C03502

> <Synonyms>
Flavonol 3-O-D-galactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-D-galactoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c4ccccc4)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2529

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   19.7390  -15.5590    0.0000 C   0  0
   19.7265  -16.9530    0.0000 C   0  0
   18.5389  -14.8462    0.0000 C   0  0
   20.9394  -14.8712    0.0000 C   0  0
   20.9268  -17.6344    0.0000 C   0  0
   18.5075  -17.6406    0.0000 C   0  0
   18.5514  -13.4897    0.0000 O   0  0
   17.3198  -15.5340    0.0000 C   0  0
   22.1334  -15.5713    0.0000 C   0  0
   20.9457  -13.5084    0.0000 O   0  0
   22.1334  -16.9468    0.0000 C   0  0
   20.9332  -19.0672    0.0000 O   0  0
   17.3010  -16.9405    0.0000 C   0  0
   16.3820  -12.8583    0.0000 C   0  0  2  0  0  0
   23.3212  -14.8900    0.0000 C   0  0
   23.3212  -17.6406    0.0000 C   0  0
   15.8381  -11.7143    0.0000 O   0  0
   15.7132  -14.0461    0.0000 C   0  0  1  0  0  0
   24.5027  -15.5713    0.0000 C   0  0
   24.5027  -16.9468    0.0000 C   0  0
   14.3191  -11.6955    0.0000 C   0  0  1  0  0  0
   14.3441  -14.0586    0.0000 C   0  0  2  0  0  0
   16.1908  -15.1826    0.0000 O   0  0
   13.6501  -12.8895    0.0000 C   0  0  2  0  0  0
   13.6376  -10.5390    0.0000 C   0  0
   13.6815  -15.1701    0.0000 O   0  0
   12.3060  -12.9083    0.0000 O   0  0
   12.2998  -10.7890    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  6
 21 24  1  0
 21 25  1  1
 22 26  1  1
 24 27  1  6
 25 28  1  0
  8 13  2  0
  9 11  2  0
 19 20  1  0
 22 24  1  0
M  END
> <Source_Id>
C03503

> <Synonyms>
Glucosyloxyanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucosyloxyanthraquinone

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2530

> <Molecular_Formula>
C20H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10017

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   16.5734  -14.7700    0.0000 P   0  0
   17.9679  -14.7700    0.0000 O   0  0
   15.1722  -14.7700    0.0000 O   0  0
   16.5734  -13.3690    0.0000 O   0  0
   16.5734  -16.1710    0.0000 O   0  0
   19.1827  -15.4706    0.0000 C   0  0
   20.3908  -14.7700    0.0000 C   0  0
   21.6056  -15.4706    0.0000 C   0  0
   20.3908  -13.3690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C03505
HYDROXYACETONE-PHOSPHATE

> <Synonyms>
Hydroxyacetone phosphate
 Acetol phosphate
hydroxyacetone phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxyacetone phosphate

> <Canonical_Smiles>
CC(=O)COP(=O)(O)O

> <MMDid>
2531

> <Molecular_Formula>
C3H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.003112

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   20.7198  -19.3455    0.0000 C   0  0
   23.0735  -19.3455    0.0000 C   0  0
   20.7198  -20.7045    0.0000 C   0  0
   19.5399  -18.6783    0.0000 C   0  0
   24.0249  -18.3303    0.0000 C   0  0  1  0  0  0
   23.0735  -20.7045    0.0000 C   0  0
   21.8936  -21.3903    0.0000 N   0  0
   19.5399  -21.3903    0.0000 C   0  0
   18.3787  -19.3455    0.0000 C   0  0
   25.3222  -18.7462    0.0000 C   0  0  1  0  0  0
   23.6727  -17.0968    0.0000 O   0  0
   18.3787  -20.7045    0.0000 C   0  0
   26.2674  -17.7949    0.0000 C   0  0
   25.6680  -20.0436    0.0000 O   0  0
   27.5709  -18.1409    0.0000 O   0  0
   28.9115  -18.1409    0.0000 P   0  0
   30.2518  -18.1409    0.0000 O   0  0
   28.9115  -16.7942    0.0000 O   0  0
   28.9115  -19.4815    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  8 12  2  0
 10 13  1  0
 10 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  6  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C03506

> <Synonyms>
Indoleglycerol phosphate
 1-C-(Indol-3-yl)glycerol 3-phosphate
 (3-Indolyl)-glycerol phosphate
 C1-(3-Indolyl)-glycerol 3-phosphate
 (1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate
 Indole-3-glycerol phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indoleglycerol phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)c1c[nH]c2ccccc12

> <MMDid>
2532

> <Molecular_Formula>
C11H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.055876

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   18.4100  -15.1513    0.0000 C   0  0  1  0  0  0
   17.1999  -14.4562    0.0000 C   0  0
   19.6264  -14.4562    0.0000 C   0  0
   18.4100  -16.5544    0.0000 N   0  0
   15.9835  -15.1513    0.0000 C   0  0
   17.1999  -13.0532    0.0000 O   0  0
   20.8301  -15.1579    0.0000 O   0  0
   19.6201  -13.0532    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C03508
HMDB06454
LMFA01060172
C03508
M_2aobut_m

> <Synonyms>
L-2-Amino-3-oxobutanoic acid
 L-2-Amino-3-oxobutanoate
 L-2-Amino-acetoacetate
 (S)-2-Amino-3-oxobutanoic acid
L-2-Amino-3-oxobutanoic acid
LMFA01060172
L-2-Amino-3-oxobutanoic acid
L-2-Amino-3-oxobutanoate

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-2-Amino-3-oxobutanoic acid

> <Canonical_Smiles>
CC(=O)[C@H](N)C(=O)O

> <MMDid>
2533

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   16.1296  -14.9814    0.0000 S   0  0
   17.3500  -14.9814    0.0000 C   0  0
   14.7477  -14.9749    0.0000 C   0  0
   16.1231  -16.4146    0.0000 N   0  0
   16.1296  -13.5996    0.0000 O   0  0
   18.5257  -14.1655    0.0000 C   0  0
   19.6883  -15.0128    0.0000 C   0  0  1  0  0  0
   21.0117  -14.4803    0.0000 C   0  0
   19.7077  -16.3875    0.0000 N   0  0
   22.1486  -15.2832    0.0000 O   0  0
   21.0117  -13.1757    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C03510

> <Synonyms>
L-Methionine sulfoximine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Methionine sulfoximine

> <Canonical_Smiles>
CS(=N)(=O)CC[C@H](N)C(=O)O

> <MMDid>
2534

> <Molecular_Formula>
C5H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.056864

$$$$

  SciTegic01210910582D

 34 40  0  0  1  0            999 V2000
   19.3470  -17.9501    0.0000 C   0  0  1  0  0  0
   18.1356  -18.6604    0.0000 C   0  0  1  0  0  0
   20.5710  -18.6540    0.0000 C   0  0  2  0  0  0
   19.3470  -16.5485    0.0000 C   0  0  2  0  0  0
   19.3406  -19.3262    0.0000 O   0  0
   16.9243  -17.9691    0.0000 C   0  0  1  0  0  0
   18.1356  -20.0556    0.0000 C   0  0
   17.5693  -17.2842    0.0000 C   0  0
   21.7886  -17.9564    0.0000 C   0  0
   20.5583  -15.8382    0.0000 C   0  0  1  0  0  0
   18.1166  -15.8636    0.0000 C   0  0
   19.3406  -15.1659    0.0000 C   0  0
   15.7319  -18.6604    0.0000 C   0  0  2  0  0  0
   16.9053  -16.5739    0.0000 C   0  0
   16.9243  -20.7595    0.0000 C   0  0
   19.3279  -20.7406    0.0000 O   0  0
   21.7823  -16.5420    0.0000 O   0  0
   22.9874  -18.6477    0.0000 O   0  0
   20.5519  -14.4557    0.0000 C   0  0
   15.7319  -20.0556    0.0000 C   0  0  1  0  0  0
   14.4066  -18.2418    0.0000 C   0  0  1  0  0  0
   16.7530  -17.7028    0.0000 C   0  0
   19.4294  -13.6501    0.0000 C   0  0
   21.6681  -13.6374    0.0000 C   0  0
   14.4001  -20.4869    0.0000 C   0  0
   13.5948  -19.3516    0.0000 O   0  0
   14.0958  -16.8782    0.0000 C   0  0
   16.4424  -16.3392    0.0000 O   0  0
   19.8607  -12.3373    0.0000 C   0  0
   21.2243  -12.3310    0.0000 O   0  0
   13.1443  -21.3113    0.0000 C   0  0
   14.4056  -22.1995    0.0000 C   0  0
   15.1042  -15.9397    0.0000 C   0  0
   14.7934  -14.5951    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  0
  9 18  2  0
 10 19  1  6
 13 20  1  0
 13 21  1  0
 13 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  1  1
 21 27  1  0
 22 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  1  0
 27 33  1  0
 33 34  2  0
  3  5  1  1
 10 17  1  0
 11 14  1  0
 20 15  1  1
 25 26  1  0
 28 33  1  0
 29 30  1  0
M  END
> <Source_Id>
C03514

> <Synonyms>
Limonin
 Evodin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Limonin

> <Canonical_Smiles>
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)C(=O)C[C@@H]13)c7cocc7

> <MMDid>
2535

> <Molecular_Formula>
C26H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.19407

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   17.2189  -14.4177    0.0000 C   0  0
   17.2189  -15.8182    0.0000 C   0  0
   18.4346  -16.5184    0.0000 C   0  0
   18.4346  -13.7175    0.0000 C   0  0
   19.6432  -14.4177    0.0000 C   0  0
   19.6373  -15.8182    0.0000 C   0  0
   20.8471  -16.5237    0.0000 C   0  0
   22.0629  -15.8285    0.0000 C   0  0
   22.0690  -14.4281    0.0000 C   0  0
   20.8592  -13.7228    0.0000 O   0  0
   23.2847  -13.7331    0.0000 C   0  0
   24.4908  -14.4418    0.0000 C   0  0
   25.7065  -13.7467    0.0000 C   0  0
   25.7126  -12.3463    0.0000 C   0  0
   24.5028  -11.6410    0.0000 C   0  0
   23.2869  -12.3359    0.0000 C   0  0
   26.8584  -11.6513    0.0000 O   0  0
   20.8412  -17.9241    0.0000 O   0  0
   16.0065  -13.7170    0.0000 O   0  0
   14.7933  -14.4166    0.0000 C   0  0  2  0  0  0
   13.5866  -13.7185    0.0000 O   0  0
   12.3734  -14.4181    0.0000 C   0  0  1  0  0  0
   12.3727  -15.8185    0.0000 C   0  0  2  0  0  0
   13.5852  -16.5194    0.0000 C   0  0  1  0  0  0
   14.7983  -15.8199    0.0000 C   0  0  1  0  0  0
   11.1610  -13.7174    0.0000 C   0  0
   11.1617  -12.3169    0.0000 O   0  0
    9.9478  -14.4169    0.0000 O   0  0
   11.1595  -16.5182    0.0000 O   0  0
   13.5844  -17.9198    0.0000 O   0  0
   16.0123  -16.5182    0.0000 O   0  0
   18.4380  -17.9188    0.0000 O   0  0
   26.8463  -14.4522    0.0000 O   0  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  1 19  1  0
  9 10  1  0
 20 19  1  1
 10  5  1  0
  9 11  1  0
  1  2  2  0
  2  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  3  6  2  0
 22 26  1  1
  5  4  2  0
 26 27  1  0
  4  1  1  0
 26 28  2  0
 11 12  2  0
 23 29  1  6
 12 13  1  0
 24 30  1  1
 13 14  2  0
 25 31  1  6
 14 15  1  0
  3 32  1  0
 13 33  1  0
M  END
> <Source_Id>
C03515

> <Synonyms>
Luteolin 7-O-glucuronide
 Luteolin 7-O-beta-D-glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolin 7-O-glucuronide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
2536

> <Molecular_Formula>
C21H18O12

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.07983

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    7.9362   -9.5566    0.0000 C   0  0
    7.2004   -9.8776    0.0000 C   0  0
    7.9921   -8.7545    0.0000 N   0  0
    8.7246   -9.8600    0.0000 C   0  0
    6.4432   -9.5753    0.0000 C   0  0
    8.7734   -8.5682    0.0000 C   0  0
    9.2034   -9.2474    0.0000 C   0  0
    5.7290   -9.9337    0.0000 C   0  0
    6.3162   -8.7760    0.0000 N   0  0
    9.0620   -7.8462    0.0000 C   0  0
    6.2603   -7.0435    0.0000 N   0  0
    5.1546   -9.3981    0.0000 C   0  0
    5.5280   -8.6456    0.0000 C   0  0
    8.7665   -7.1250    0.0000 C   0  0
    6.3625   -6.2443    0.0000 C   0  0
    5.4611   -7.1844    0.0000 C   0  0
    5.2078   -7.9347    0.0000 C   0  0
    9.1289   -6.3961    0.0000 C   0  0
    7.9707   -7.0014    0.0000 N   0  0
    5.6336   -5.9033    0.0000 C   0  0
    7.0914   -5.8543    0.0000 C   0  0
    5.0815   -6.4803    0.0000 C   0  0
    8.5553   -5.8399    0.0000 C   0  0
    7.8409   -6.2133    0.0000 C   0  0
    5.6267   -5.0903    0.0000 C   0  0
    4.2719   -6.4803    0.0000 C   0  0
    8.5484   -5.0267    0.0000 C   0  0
    6.3277   -4.6757    0.0000 C   0  0
    9.9316   -6.2626    0.0000 C   0  0
   10.4729   -6.9201    0.0000 C   0  0
    8.7026  -10.7147    0.0000 C   0  0
    9.4374  -11.1588    0.0000 C   0  0
    9.4158  -12.0128    0.0000 C   0  0
   10.1505  -12.4570    0.0000 O   0  0
    8.6678  -12.4268    0.0000 O   0  0
    5.6964  -10.7295    0.0000 C   0  0
    4.9877  -11.1034    0.0000 C   0  0
    4.9551  -11.8991    0.0000 C   0  0
    4.2464  -12.2688    0.0000 O   0  0
    5.6272  -12.3293    0.0000 O   0  0
    4.3012   -9.4373    0.0000 C   0  0
    9.9779   -9.2848    0.0000 C   0  0
    7.1017   -7.8997    0.0000 Mg  0  2
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
M  CHG  1  43   2
M  END
> <Source_Id>
C03516

> <Synonyms>
Magnesium protoporphyrin
 Magnesium protoporphyrin IX
 Mg-protoporphyrin IX

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium protoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=N/C/1=C\c3c(C)c(C=C)c4\C=C\5/N=C(\C=C\6/N([Mg+2]n34)\C(=C/2)\C(=C6C)CCC(=O)O)C(=C5C)C=C

> <MMDid>
2537

> <Molecular_Formula>
C34H32MgN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
687.147922

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   19.5726  -13.9226    0.0000 C   0  0  2  0  0  0
   18.4826  -12.9938    0.0000 C   0  0
   19.5726  -15.3855    0.0000 N   0  0
   20.9011  -13.4516    0.0000 C   0  0
   17.2767  -13.7097    0.0000 C   0  0
   20.7851  -16.0949    0.0000 C   0  0
   22.0427  -14.2708    0.0000 O   0  0
   20.9205  -12.1748    0.0000 O   0  0
   17.2767  -15.1156    0.0000 C   0  0
   16.0642  -12.9938    0.0000 C   0  0
   20.7786  -17.4945    0.0000 C   0  0
   21.9974  -15.3919    0.0000 O   0  0
   16.0642  -15.8185    0.0000 C   0  0
   14.8261  -13.7097    0.0000 C   0  0
   14.8261  -15.1156    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  2  0
 10 14  1  0
 13 15  1  0
 14 15  2  0
M  END
> <Source_Id>
C03519
HMDB00512

> <Synonyms>
N-Acetyl-L-phenylalanine
N-Acetyl-L-phenylalanine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-L-phenylalanine

> <Canonical_Smiles>
CC(=O)N[C@@H](Cc1ccccc1)C(=O)O

> <MMDid>
2538

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   18.2551  -14.2304    0.0000 C   0  0  1  0  0  0
   17.0655  -14.9164    0.0000 C   0  0  2  0  0  0
   18.2551  -12.8645    0.0000 C   0  0  2  0  0  0
   19.8476  -14.9228    0.0000 N   0  0
   15.8757  -14.2304    0.0000 C   0  0  1  0  0  0
   17.0717  -16.2888    0.0000 O   0  0
   17.0655  -12.1847    0.0000 O   0  0
   19.4447  -12.1847    0.0000 O   0  0
   20.8989  -16.0180    0.0000 C   0  0
   15.8757  -12.8645    0.0000 C   0  0  2  0  0  0
   14.7051  -14.9164    0.0000 O   0  0
   22.0821  -15.3319    0.0000 C   0  0
   20.9625  -17.3840    0.0000 O   0  0
   14.7051  -12.1847    0.0000 C   0  0
   23.2655  -16.0180    0.0000 O   0  0
   13.6539  -13.0660    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 12 15  1  0
 14 16  1  0
  7 10  1  0
M  END
> <Source_Id>
C03521

> <Synonyms>
N-Glycolyl-D-mannosamine
 Glycolyl-D-mannosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glycolyl-D-mannosamine

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O

> <MMDid>
2539

> <Molecular_Formula>
C8H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.084854

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.4489  -13.3308    0.0000 C   0  0
   17.2443  -14.0293    0.0000 C   0  0
   19.6726  -14.0293    0.0000 C   0  0
   18.5126  -12.0805    0.0000 C   0  0
   17.2443  -15.4387    0.0000 C   0  0
   19.6726  -15.4387    0.0000 C   0  0
   19.7234  -11.3822    0.0000 O   0  0
   17.3015  -11.3886    0.0000 O   0  0
   18.4489  -16.1498    0.0000 C   0  0
   18.5126  -17.6102    0.0000 N   0  0
   17.3080  -18.3086    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C03522

> <Synonyms>
N-Methyl-4-aminobenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-4-aminobenzoate

> <Canonical_Smiles>
CNc1ccc(cc1)C(=O)O

> <MMDid>
2540

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   43.3300  -22.8200    0.0000 C   0  0  2  0  0  0
   43.3300  -24.2200    0.0000 C   0  0  2  0  0  0
   44.5424  -24.9200    0.0000 C   0  0  1  0  0  0
   45.7549  -24.2200    0.0000 C   0  0
   45.7549  -22.8200    0.0000 C   0  0  1  0  0  0
   44.5424  -22.1200    0.0000 C   0  0  1  0  0  0
   44.5424  -20.7202    0.0000 O   0  0
   42.1176  -24.9200    0.0000 O   0  0
   45.7380  -20.0298    0.0000 C   0  0  1  0  0  0
   46.9252  -20.7152    0.0000 O   0  0
   48.1376  -20.0153    0.0000 C   0  0  1  0  0  0
   48.1377  -18.6153    0.0000 C   0  0
   46.9505  -17.9298    0.0000 C   0  0
   45.7381  -18.6298    0.0000 C   0  0  1  0  0  0
   42.1176  -22.1200    0.0000 O   0  0
   46.9860  -22.1090    0.0000 N   0  0
   44.5424  -26.3198    0.0000 N   0  0
   49.3688  -20.7262    0.0000 C   0  0
   40.9221  -24.2296    0.0000 C   0  0  1  0  0  0
   40.9220  -22.8203    0.0000 O   0  0
   39.7096  -22.1203    0.0000 C   0  0
   38.4972  -22.8203    0.0000 C   0  0  2  0  0  0
   38.4972  -24.2297    0.0000 C   0  0  1  0  0  0
   39.7096  -24.9296    0.0000 C   0  0  1  0  0  0
   37.2911  -24.9260    0.0000 N   0  0
   39.7095  -26.3199    0.0000 O   0  0
   37.2867  -22.1215    0.0000 C   0  0
   44.5004  -17.9150    0.0000 N   0  0
   50.5697  -20.0328    0.0000 N   0  0
   44.5004  -16.5150    0.0000 C   0  0
   45.7253  -15.8077    0.0000 O   0  0
   43.3048  -15.8248    0.0000 C   0  0
   38.4972  -21.4203    0.0000 O   0  0
   36.0904  -24.2326    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  6
  2  8  1  6
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  1 15  1  1
  5 16  1  1
  3 17  1  1
 11 18  1  1
 19  8  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 23 25  1  1
 24 26  1  6
 22 27  1  6
 14 28  1  6
 18 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 22 33  1  1
 25 34  1  0
M  END
> <Source_Id>
C03524

> <Synonyms>
N2'-Acetylgentamicin C1a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2'-Acetylgentamicin C1a

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3NC(=O)C)[C@@H]2O)OC[C@]1(C)O

> <MMDid>
2541

> <Molecular_Formula>
C21H41N5O8

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.295515

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   -0.2862   -0.6138    0.0000 C   0  0  2  0  0  0
    0.4345   -0.2034    0.0000 O   0  0
   -0.2862   -1.4448    0.0000 C   0  0  1  0  0  0
   -1.0035   -0.2034    0.0000 C   0  0  1  0  0  0
    1.1517   -0.6138    0.0000 C   0  0  3  0  0  0
    0.4345   -1.8621    0.0000 C   0  0  2  0  0  0
   -1.0035   -1.8621    0.0000 N   0  0
   -1.0035    0.6276    0.0000 C   0  0  1  0  0  0
   -1.7241   -0.6138    0.0000 O   0  0
    1.1517   -1.4448    0.0000 C   0  0
    1.7345   -0.0241    0.0000 C   0  0
    1.9483   -0.8276    0.0000 O   0  0
    0.4345   -2.6897    0.0000 O   0  0
   -1.7207    1.0448    0.0000 C   0  0
   -0.2862    1.0448    0.0000 O   0  0
    2.5379   -0.2345    0.0000 O   0  0
    1.5138    0.7759    0.0000 O   0  0
   -1.7207    1.8724    0.0000 O   0  0
   -1.0069    2.2862    0.0000 C   0  0
   -0.2931    1.8724    0.0000 C   0  0
   -1.0069    3.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  4
  5 12  1  0
  6 13  1  6
  8 14  1  0
  8 15  1  1
 11 16  1  0
 11 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  6 10  1  0
M  END
> <Source_Id>
C03525

> <Synonyms>
O-Acetylneuraminic acid
 O-Acetylated sialic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Acetylneuraminic acid

> <Canonical_Smiles>
CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1N)C(=O)O

> <MMDid>
2542

> <Molecular_Formula>
C11H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.105984

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   20.7907  -10.8129    0.0000 C   0  0  2  0  0  0
   20.7907  -12.2070    0.0000 C   0  0  2  0  0  0
   21.9985  -10.1128    0.0000 O   0  0
   19.5895  -10.1128    0.0000 C   0  0
   21.9985  -12.9008    0.0000 C   0  0  1  0  0  0
   19.5895  -12.9008    0.0000 O   0  0
   23.2190  -10.8129    0.0000 C   0  0
   18.5166  -11.0186    0.0000 O   0  0
   23.2190  -12.2070    0.0000 C   0  0  2  0  0  0
   22.0049  -14.3077    0.0000 O   0  0
   24.4333  -10.1128    0.0000 O   0  0
   17.3088  -11.7124    0.0000 C   0  0
   24.4333  -12.9008    0.0000 O   0  0
   17.3088  -13.1128    0.0000 C   0  0
   16.0946  -11.0249    0.0000 O   0  0
   16.1010  -13.8131    0.0000 C   0  0
   16.1075  -15.2135    0.0000 C   0  0
   14.8997  -15.9073    0.0000 C   0  0
   17.3345  -15.9073    0.0000 C   0  0
   14.8997  -17.3206    0.0000 C   0  0
   17.3345  -17.3206    0.0000 C   0  0
   16.1075  -18.0401    0.0000 C   0  0
   13.6856  -18.0144    0.0000 O   0  0
   18.5423  -18.0209    0.0000 O   0  0
   16.1010  -19.2942    0.0000 O   0  0
   12.4778  -17.3142    0.0000 C   0  0
   19.8201  -17.3206    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  8 12  1  0
  9 13  1  6
 12 14  1  0
 12 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
  7  9  1  0
 21 22  2  0
M  END
> <Source_Id>
C03526

> <Synonyms>
O-Sinapoylglucarolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Sinapoylglucarolactone

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O

> <MMDid>
2543

> <Molecular_Formula>
C17H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.10565

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   19.1490  -16.0906    0.0000 C   0  0
   17.9311  -15.3982    0.0000 C   0  0
   19.1490  -17.5007    0.0000 C   0  0
   20.3542  -15.3918    0.0000 C   0  0
   16.7197  -16.0906    0.0000 C   0  0
   17.2132  -14.1867    0.0000 C   0  0
   18.6107  -14.1867    0.0000 C   0  0
   17.9311  -18.2186    0.0000 C   0  0
   20.3605  -18.1992    0.0000 C   0  0
   21.5656  -16.0841    0.0000 C   0  0
   16.7197  -17.5007    0.0000 C   0  0
   22.7707  -15.3855    0.0000 C   0  0
   23.9821  -16.0778    0.0000 O   0  0
   22.7642  -14.1344    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  8 11  1  0
M  END
> <Source_Id>
C03527
OXIDIZED-LATIA-LUCIFERIN

> <Synonyms>
Oxidized Latia luciferin
oxidized latia luciferin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oxidized Latia luciferin

> <Canonical_Smiles>
CC(=O)CCC1=C(C)CCCC1(C)C

> <MMDid>
2544

> <Molecular_Formula>
C13H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.167065

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    1.0241   -0.7241    0.0000 C   0  0  2  0  0  0
    1.3897    0.5138    0.0000 N   0  0
    0.3690   -0.2621    0.0000 O   0  0
    0.7724   -1.4931    0.0000 C   0  0  1  0  0  0
    2.1069    0.8931    0.0000 C   0  0
    0.6931    0.9241    0.0000 C   0  0
   -0.2690   -0.7241    0.0000 C   0  0  1  0  0  0
   -0.0241   -1.4931    0.0000 C   0  0  1  0  0  0
    1.2448   -2.1379    0.0000 O   0  0
    2.0828    1.7276    0.0000 C   0  0
    0.6931    1.7276    0.0000 N   0  0
   -1.0276   -0.4793    0.0000 C   0  0
   -0.4966   -2.1345    0.0000 O   0  0
    1.3897    2.1276    0.0000 C   0  0
   -1.1862    0.3069    0.0000 O   0  0
   -1.9931    0.3069    0.0000 P   0  0
   -2.7897    0.3069    0.0000 O   0  0
   -1.9897    1.1035    0.0000 O   0  0
   -1.9966   -0.4931    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  7  8  1  0
 11 14  2  0
M  END
> <Source_Id>
C03536

> <Synonyms>
Pyrimidine 5'-nucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrimidine 5'-nucleotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2CN=CC=C2

> <MMDid>
2545

> <Molecular_Formula>
C9H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.06169

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   17.8524  -15.7887    0.0000 S   0  0
   16.6422  -15.0870    0.0000 C   0  0
   19.0626  -15.0870    0.0000 C   0  0
   16.6422  -13.6903    0.0000 C   0  0
   15.4320  -15.7950    0.0000 O   0  0
   20.2792  -15.7887    0.0000 C   0  0
   21.4894  -15.0870    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C03537

> <Synonyms>
S-Acetylthioethanolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Acetylthioethanolamine

> <Canonical_Smiles>
CC(=O)SCCN

> <MMDid>
2546

> <Molecular_Formula>
C4H9NOS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.040485

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   14.4336   -7.2731    0.0000 O   0  0
   13.6598   -7.5179    0.0000 C   0  0  2  0  0  0
   12.9824   -7.0138    0.0000 O   0  0
   13.4039   -8.2642    0.0000 C   0  0  1  0  0  0
   12.3266   -7.4834    0.0000 C   0  0  1  0  0  0
   12.5818   -8.2642    0.0000 C   0  0  1  0  0  0
   13.6495   -9.0587    0.0000 O   0  0
   11.5527   -7.2420    0.0000 C   0  0
   12.3163   -9.0553    0.0000 O   0  0
   10.8892   -7.7393    0.0000 S   0  0
   10.1678   -7.3213    0.0000 C   0  0
    9.4457   -7.7359    0.0000 C   0  0
    8.7270   -7.3213    0.0000 C   0  0  1  0  0  0
    8.0049   -7.7359    0.0000 C   0  0
    8.7270   -6.4855    0.0000 N   0  0
    7.2870   -7.3213    0.0000 O   0  0
    8.0049   -8.5683    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  1
  6  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 14 16  1  0
 14 17  2  0
  5  6  1  0
M  END
> <Source_Id>
C03539

> <Synonyms>
S-Ribosyl-L-homocysteine
 S-D-Ribosyl-L-homocysteine
 Ribose-5-S-homocysteine
 S-Ribosylhomocysteine
 S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Ribosyl-L-homocysteine

> <Canonical_Smiles>
N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
2547

> <Molecular_Formula>
C9H17NO6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.07766

$$$$

  SciTegic01210910582D

 41 43  0  0  0  0            999 V2000
   13.1789  -17.2002    0.0000 C   0  0
   13.1946  -15.8163    0.0000 C   0  0
   14.3742  -17.8922    0.0000 N   0  0
   11.9916  -17.8842    0.0000 C   0  0
   14.3976  -15.1246    0.0000 N   0  0
   11.9916  -15.1246    0.0000 N   0  0
   15.5849  -17.2002    0.0000 C   0  0
   10.7886  -17.2002    0.0000 N   0  0
   11.9916  -19.2680    0.0000 O   0  0
   15.5849  -15.8243    0.0000 C   0  0
   10.7886  -15.8163    0.0000 C   0  0
   16.7799  -17.9077    0.0000 C   0  0
    9.6016  -15.1246    0.0000 N   0  0
   17.9672  -17.2236    0.0000 N   0  0
   19.1702  -17.9157    0.0000 C   0  0
   19.1624  -19.2915    0.0000 C   0  0
   20.3652  -17.2236    0.0000 C   0  0
   20.3575  -19.9913    0.0000 C   0  0
   21.5604  -17.9157    0.0000 C   0  0
   21.5525  -19.3072    0.0000 C   0  0
   22.7477  -19.9993    0.0000 C   0  0
   25.8485  -19.3152    0.0000 N   0  0
   22.7477  -21.3831    0.0000 O   0  0
   27.0357  -20.0070    0.0000 C   0  0
   28.2387  -19.3230    0.0000 C   0  0
   27.0278  -21.3988    0.0000 C   0  0
   29.4417  -20.0227    0.0000 C   0  0
   25.8327  -22.0828    0.0000 O   0  0
   28.2230  -22.0906    0.0000 O   0  0
   30.6210  -19.3230    0.0000 C   0  0
   30.6133  -17.9471    0.0000 O   0  0
   33.2846  -19.9985    0.0000 N   0  0
   34.4559  -19.3088    0.0000 C   0  0
   35.6669  -19.9943    0.0000 C   0  0
   36.8860  -19.2761    0.0000 C   0  0
   34.4439  -17.9200    0.0000 C   0  0
   33.2225  -17.2288    0.0000 O   0  0
   35.6473  -17.2113    0.0000 O   0  0
   38.0963  -19.9606    0.0000 C   0  0
   39.2948  -19.2541    0.0000 O   0  0
   38.1086  -21.3497    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 22  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  2  0
  7 10  1  0
  8 11  1  0
 19 20  1  0
 30 32  1  0
 33 32  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  2  0
 35 39  1  0
 39 40  1  0
 39 41  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9  22  24  25  26  27  28  29  30  31
M  SBL   1  2  21  34
M  SMT   1 n
M  SDI   1  4   24.2900  -23.8700   24.2900  -16.1000
M  SDI   1  4   31.0100  -15.9600   31.0100  -23.7300
M  END
> <Source_Id>
C03541
C09332
HMDB06825
HMDB06826

> <Synonyms>
Tetrahydrofolyl-[Glu](n)
 Tetrahydrofolyl-[Glu](n+1)
 THF-polyglutamate
 Tetrahydropteroyl-[gamma-Glu]n
 Tetrahydropteroyl-[gamma-Glu]n+1
Tetrahydrofolyl-[Glu](2)
 THF-L-glutamate
Tetrahydrofolyl-[Glu](2)
Tetrahydrofolyl-[Glu](n)

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tetrahydrofolyl-[Glu](n)

> <Canonical_Smiles>
NC1=NC2=C(NC(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
2548

> <Molecular_Formula>
C24H30N8O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.213577

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   18.5427  -14.5018    0.0000 C   0  0
   18.5427  -13.0868    0.0000 C   0  0
   17.3220  -15.2063    0.0000 C   0  0
   19.8909  -14.9330    0.0000 N   0  0
   19.8849  -12.6434    0.0000 N   0  0
   17.3158  -12.3824    0.0000 N   0  0
   16.0891  -14.4958    0.0000 N   0  0
   17.3220  -16.5302    0.0000 S   0  0
   20.7229  -13.7913    0.0000 C   0  0
   16.0829  -13.0928    0.0000 C   0  0
   16.1742  -17.1923    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  2  0
  8 11  1  0
  5  9  2  0
  7 10  1  0
M  END
> <Source_Id>
C03542

> <Synonyms>
Thiopurine S-methylether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiopurine S-methylether

> <Canonical_Smiles>
CSc1ncnc2nc[nH]c12

> <MMDid>
2549

> <Molecular_Formula>
C6H6N4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.031317

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   20.9546  -16.1561    0.0000 P   0  0
   19.5836  -16.1561    0.0000 O   0  0
   22.3317  -16.1561    0.0000 O   0  0
   20.9546  -14.7789    0.0000 O   0  0
   20.9546  -17.5270    0.0000 O   0  0
   18.3959  -15.4738    0.0000 C   0  0  1  0  0  0
   18.3959  -14.0839    0.0000 C   0  0  1  0  0  0
   17.1955  -16.1751    0.0000 C   0  0  2  0  0  0
   17.1955  -13.4017    0.0000 C   0  0  2  0  0  0
   19.5836  -13.3953    0.0000 O   0  0
   16.0015  -15.4738    0.0000 C   0  0  2  0  0  0
   17.1892  -17.5523    0.0000 O   0  0
   16.0015  -14.0839    0.0000 C   0  0  1  0  0  0
   17.1892  -12.1643    0.0000 O   0  0
   14.8075  -16.1561    0.0000 O   0  0
   14.7400  -13.3194    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  1
 13 16  1  1
 11 13  1  0
M  END
> <Source_Id>
C03546
HMDB01313
HMDB06875

> <Synonyms>
myo-Inositol 4-phosphate
 D-myo-Inositol 4-phosphate
 1D-myo-Inositol 4-phosphate
 1D-myo-Inositol 4-monophosphate
 Inositol 4-phosphate
D-Myoinositol 4-phosphate
1-Pyrroline-2-carboxylic acid

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
myo-Inositol 4-phosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
2550

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   17.8168  -15.2554    0.0000 C   0  0  1  0  0  0
   19.0020  -14.5684    0.0000 C   0  0  1  0  0  0
   17.8168  -13.8371    0.0000 O   0  0
   16.6254  -14.5684    0.0000 C   0  0
   20.1869  -15.2554    0.0000 C   0  0
   16.6828  -13.0050    0.0000 O   0  0
   15.3703  -15.3254    0.0000 O   0  0
   20.1869  -16.7633    0.0000 O   0  0
   21.3721  -14.5620    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  4  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  2  3  1  0
M  END
> <Source_Id>
C03548

> <Synonyms>
trans-2,3-Epoxysuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2,3-Epoxysuccinate

> <Canonical_Smiles>
OC(=O)[C@@H]1O[C@H]1C(=O)O

> <MMDid>
2551

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.005875

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.4075  -15.0886    0.0000 C   0  0
   18.4075  -13.6919    0.0000 P   0  0
   17.1912  -15.7902    0.0000 C   0  0
   17.0045  -13.6919    0.0000 O   0  0
   19.8042  -13.6919    0.0000 O   0  0
   18.4075  -12.2889    0.0000 O   0  0
   17.1912  -17.1866    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C03557

> <Synonyms>
(2-Aminoethyl)phosphonate
 2-Aminoethylphosphonate
 Ciliatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2-Aminoethyl)phosphonate

> <Canonical_Smiles>
NCCP(=O)(O)O

> <MMDid>
2552

> <Molecular_Formula>
C2H8NO3P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.024181

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6552    2.1724    0.0000 N   0  0
   -0.2172    1.5828    0.0000 C   0  0  2  0  0  0
    1.9690    2.1724    0.0000 C   0  0
    0.6552    2.9310    0.0000 C   0  0
   -0.8345    2.0310    0.0000 O   0  0
   -0.4414    0.8759    0.0000 C   0  0  1  0  0  0
    1.9690    2.9310    0.0000 C   0  0
    2.6172    1.7897    0.0000 N   0  0
    1.3103    3.3138    0.0000 N   0  0
   -1.4483    1.5931    0.0000 C   0  0  1  0  0  0
   -1.2069    0.8759    0.0000 C   0  0  1  0  0  0
    0.0000    0.2724    0.0000 O   0  0
    2.6172    3.3069    0.0000 C   0  0
    3.2759    2.1724    0.0000 C   0  0
   -2.1483    1.8138    0.0000 C   0  0
   -1.6483    0.2690    0.0000 O   0  0
    3.2759    2.9310    0.0000 N   0  0
    2.6172    4.0552    0.0000 N   0  0
   -3.1759    1.3276    0.0000 O   0  0
   -2.3862    0.2655    0.0000 P   0  0
   -4.3724    1.3138    0.0000 P   0  0
   -2.3345    1.0586    0.0000 O   0  0
   -3.1241    0.3276    0.0000 O   0  0
   -2.3966   -0.4103    0.0000 O   0  0
   -4.3759   -0.3172    0.0000 O   0  0
   -4.3828    2.0483    0.0000 O   0  0
   -5.1241    1.3276    0.0000 O   0  0
   -4.3724   -1.7759    0.0000 P   0  0
   -3.5931   -1.7862    0.0000 O   0  0
   -4.3690   -2.5379    0.0000 O   0  0
   -5.1310   -1.7897    0.0000 O   0  0
   -2.9483   -1.4138    0.0000 C   0  0
   -2.2966   -1.7862    0.0000 C   0  0
   -1.6483   -1.4138    0.0000 C   0  0
   -2.2966   -2.5379    0.0000 C   0  0
   -2.3069   -0.9586    0.0000 C   0  0
   -1.0000   -1.7862    0.0000 C   0  0
   -1.6483   -0.6621    0.0000 O   0  0
   -0.3483   -1.4103    0.0000 N   0  0
   -1.0000   -2.5379    0.0000 O   0  0
    0.3000   -1.7862    0.0000 C   0  0
    0.9483   -1.4103    0.0000 C   0  0
    1.6000   -1.7862    0.0000 C   0  0
    2.2483   -1.4103    0.0000 N   0  0
    1.6000   -2.5379    0.0000 O   0  0
    2.8966   -1.7862    0.0000 C   0  0
    3.5483   -1.4103    0.0000 C   0  0
    4.1966   -1.7862    0.0000 S   0  0
    4.8448   -1.4103    0.0000 C   0  0
    5.4966   -1.7862    0.0000 C   0  0
    4.8448   -0.6621    0.0000 O   0  0
    6.1448   -1.4103    0.0000 C   0  0  1  0  0  0
    6.7965   -1.7862    0.0000 C   0  0
    6.1448   -0.6621    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  6
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03561
HMDB01166

> <Synonyms>
(R)-3-Hydroxybutanoyl-CoA
 (3R)-3-Hydroxybutanoyl-CoA
3-Hydroxybutyryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2553

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.4058  -14.4773    0.0000 C   0  0
   19.5221  -15.1211    0.0000 C   0  0
   18.4058  -13.1956    0.0000 C   0  0
   17.2954  -15.1211    0.0000 N   0  0
   19.5163  -16.6887    0.0000 O   0  0
   20.6325  -14.4773    0.0000 O   0  0
   16.1910  -13.1956    0.0000 C   0  0
   16.1910  -14.4773    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C03564
C04027
C03564
M_1p2cbxl_x

> <Synonyms>
1-Pyrroline-2-carboxylate
 1-Pyrroline-2-carboxylic acid
 delta1-Pyrroline 2-carboxylate
1-Pyrroline-2-carboxylate
1-Pyrroline-2-carboxylate

> <Source>
KEGG_Compound
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-Pyrroline-2-carboxylate

> <Canonical_Smiles>
OC(=O)C1=NCCC1

> <MMDid>
2554

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   42.0059  -27.9720    0.0000 C   0  0
   43.2095  -28.6656    0.0000 C   0  0
   40.7776  -28.6716    0.0000 C   0  0
   42.0002  -26.5472    0.0000 C   0  0
   44.4087  -27.9777    0.0000 C   0  0
   43.2095  -30.0601    0.0000 C   0  0
   39.5495  -27.9660    0.0000 C   0  0
   40.7776  -30.0601    0.0000 O   0  0
   40.7719  -25.8477    0.0000 O   0  0
   45.6123  -28.6599    0.0000 C   0  0
   44.4145  -30.7666    0.0000 C   0  0
   39.5495  -26.5660    0.0000 C   0  0
   38.3271  -28.6773    0.0000 C   0  0
   45.6123  -30.0542    0.0000 C   0  0
   38.3271  -25.8652    0.0000 C   0  0
   37.1221  -27.9660    0.0000 C   0  0
   46.8230  -30.7419    0.0000 O   0  0
   37.1221  -26.5660    0.0000 C   0  0
   35.9242  -25.8652    0.0000 O   0  0
   41.9934  -30.7568    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 18 19  1  0
  9 12  1  0
 11 14  1  0
 16 18  1  0
  6 20  1  0
M  END
> <Source_Id>
C03567
2-HYDROXY-23-DIHYDRODAIDZEIN

> <Synonyms>
2'-Hydroxydihydrodaidzein
 2'-Hydroxy-2,3-dihydrodaidzein
2'-hydroxydihydrodaidzein

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxydihydrodaidzein

> <Canonical_Smiles>
Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1

> <MMDid>
2555

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    1.3241   -0.6448    0.0000 C   0  0  1  0  0  0
    1.9897    0.6448    0.0000 N   0  0
    1.0931   -1.3655    0.0000 C   0  0  1  0  0  0
    0.7138   -0.2103    0.0000 O   0  0
    1.2690    0.8724    0.0000 C   0  0
    2.4310    1.2483    0.0000 C   0  0
    0.3379   -1.3655    0.0000 C   0  0  1  0  0  0
    1.5345   -1.9724    0.0000 O   0  0
    0.1103   -0.6448    0.0000 C   0  0  1  0  0  0
    1.2690    1.6310    0.0000 C   0  0
    0.6138    0.4897    0.0000 N   0  0
    1.9931    1.8655    0.0000 N   0  0
   -0.1034   -1.9690    0.0000 O   0  0
    2.2828   -1.9724    0.0000 P   0  0
   -0.6034   -0.4103    0.0000 C   0  0
    0.6138    2.0069    0.0000 C   0  0
   -0.0379    0.8724    0.0000 C   0  0
    3.0345   -1.9724    0.0000 O   0  0
    2.2828   -1.2207    0.0000 O   0  0
    2.2828   -2.7207    0.0000 O   0  0
   -1.2793    0.2690    0.0000 O   0  0
   -0.0379    1.6310    0.0000 N   0  0
    0.6103    2.7586    0.0000 N   0  0
   -2.0276    0.2690    0.0000 P   0  0
   -2.7793    0.2724    0.0000 O   0  0
   -2.0276    1.0207    0.0000 O   0  0
   -2.0276   -0.4793    0.0000 O   0  0
   -3.5276    0.2724    0.0000 S   0  0
   -3.5276    1.0241    0.0000 O   0  0
   -3.5276   -0.4759    0.0000 O   0  0
   -4.2793    0.2759    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
M  END
> <Source_Id>
C03568

> <Synonyms>
2'-Phosphoadenylylsulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Phosphoadenylylsulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
2556

> <Molecular_Formula>
C10H15N5O13P2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.986235

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.2621    0.0552    0.0000 C   0  0
   -0.3897   -0.3207    0.0000 C   0  0
    0.2586    0.8000    0.0000 C   0  0
    0.9138   -0.3172    0.0000 C   0  0
   -0.3897   -1.0793    0.0000 C   0  0
   -1.0448    0.0552    0.0000 C   0  0
    0.9034    1.1828    0.0000 C   0  0
   -0.3931    1.1724    0.0000 O   0  0
    1.5448    0.0345    0.0000 C   0  0
   -1.0448   -1.4621    0.0000 C   0  0
    0.2621   -1.4517    0.0000 O   0  0
   -1.6965   -0.3207    0.0000 C   0  0
    1.5552    0.8069    0.0000 C   0  0
    0.9483    1.9276    0.0000 O   0  0
   -1.6965   -1.0793    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  7 14  1  0
 10 15  2  0
  9 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C03569
CPD-927

> <Synonyms>
2,2',3-Trihydroxybiphenyl
2,2',3-trihydroxybiphenyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,2',3-Trihydroxybiphenyl

> <Canonical_Smiles>
Oc1cccc(c1O)c2ccccc2O

> <MMDid>
2557

> <Molecular_Formula>
C12H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.062995

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5414    0.5207    0.0000 C   0  0  2  0  0  0
   -0.5414   -0.3138    0.0000 C   0  0  2  0  0  0
    0.1793    0.9310    0.0000 O   0  0
   -1.2552    0.9345    0.0000 C   0  0
    0.1793   -0.7276    0.0000 C   0  0  1  0  0  0
   -1.2552   -0.7276    0.0000 O   0  0
    0.8966    0.5207    0.0000 C   0  0  3  0  0  0
   -1.9690    0.5207    0.0000 O   0  0
    0.8966   -0.3138    0.0000 C   0  0  1  0  0  0
    0.1828   -1.5517    0.0000 O   0  0
    1.6103    0.9310    0.0000 O   0  0
    1.6103   -0.7276    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C03570

> <Synonyms>
D-Mannosamine
 2-Amino-2-deoxy-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mannosamine

> <Canonical_Smiles>
N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
2558

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   18.4445  -15.2825    0.0000 C   0  0
   19.6667  -14.5804    0.0000 C   0  0
   17.2222  -14.5804    0.0000 C   0  0
   19.4751  -16.6043    0.0000 C   0  0
   17.6088  -16.6043    0.0000 N   0  0
   20.9588  -15.2891    0.0000 O   0  0
   19.6667  -13.1632    0.0000 O   0  0
   15.9936  -15.2825    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
M  END
> <Source_Id>
C03571

> <Synonyms>
2-Amino-2-methylbutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-2-methylbutanoate

> <Canonical_Smiles>
CCC(C)(N)C(=O)O

> <MMDid>
2559

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   18.4406  -14.7458    0.0000 C   0  0
   19.6510  -14.0440    0.0000 C   0  0
   18.4406  -16.1427    0.0000 C   0  0
   20.8677  -14.7458    0.0000 C   0  0
   19.6510  -12.6470    0.0000 Cl  0  0
   17.2302  -16.8445    0.0000 C   0  0
   20.8612  -16.1427    0.0000 O   0  0
   22.0781  -14.0377    0.0000 O   0  0
   16.0135  -16.1427    0.0000 C   0  0
   16.0198  -14.7458    0.0000 O   0  0
   14.8031  -16.8511    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C03572

> <Synonyms>
2-Chloro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C=C(/Cl)\C(=O)O

> <MMDid>
2560

> <Molecular_Formula>
C6H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.98763771

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.4655  -15.1226    0.0000 C   0  0
   18.4655  -13.7120    0.0000 C   0  0
   17.2407  -15.8345    0.0000 C   0  0
   19.6710  -15.8151    0.0000 N   0  0
   17.2407  -13.0129    0.0000 C   0  0
   19.6710  -13.0129    0.0000 C   0  0
   16.0288  -15.1226    0.0000 C   0  0
   19.6775  -17.2130    0.0000 C   0  0
   16.0288  -13.7120    0.0000 C   0  0
   20.8766  -13.7055    0.0000 O   0  0
   20.8829  -17.9057    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
  7  9  1  0
M  END
> <Source_Id>
C03574

> <Synonyms>
2-Formylaminobenzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Formylaminobenzaldehyde

> <Canonical_Smiles>
O=CNc1ccccc1C=O

> <MMDid>
2561

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.7967  -14.4293    0.0000 C   0  0
   19.0130  -15.1272    0.0000 C   0  0
   16.5866  -15.1272    0.0000 C   0  0
   17.7902  -13.0402    0.0000 O   0  0
   19.0130  -16.5357    0.0000 C   0  0
   20.2167  -14.4293    0.0000 I   0  0
   16.5866  -16.5357    0.0000 C   0  0
   19.1339  -12.2723    0.0000 C   0  0
   17.7967  -17.2464    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C03575
2-IODOPHENOL-METHYL-ETHER

> <Synonyms>
2-Iodophenol methyl ether
2-iodophenol methyl ether

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Iodophenol methyl ether

> <Canonical_Smiles>
COc1ccccc1I

> <MMDid>
2562

> <Molecular_Formula>
C7H7IO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.954158

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.2788  -15.2314    0.0000 C   0  0
   18.2497  -13.6617    0.0000 S   0  0
   19.7499  -15.6485    0.0000 C   0  0
   16.9930  -13.6733    0.0000 O   0  0
   18.2382  -12.3932    0.0000 O   0  0
   19.5126  -13.6558    0.0000 O   0  0
   19.7322  -17.1603    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C03576
HMDB03745
CoM

> <Synonyms>
2-Mercaptoethanesulfonate
 CoM
 Coenzyme M
 HS-CoM
Mesna
coenzyme M

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Mercaptoethanesulfonate

> <Canonical_Smiles>
OS(=O)(=O)CCS

> <MMDid>
2563

> <Molecular_Formula>
C2H6O3S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.975837

$$$$

  SciTegic01210910582D

 31 30  0  0  1  0            999 V2000
   18.4303  -13.1731    0.0000 C   0  0  2  0  0  0
   19.5703  -12.5182    0.0000 C   0  0  2  0  0  0
   20.9291  -14.1406    0.0000 S   0  0
   17.2903  -12.5122    0.0000 C   0  0
   20.7103  -13.1852    0.0000 C   0  0
   19.5763  -11.2026    0.0000 O   0  0
   22.4809  -14.7618    0.0000 C   0  0
   16.1444  -13.1671    0.0000 C   0  0
   21.8563  -12.5303    0.0000 C   0  0
   22.4809  -16.3382    0.0000 C   0  0  1  0  0  0
   15.0044  -12.5001    0.0000 C   0  0
   22.9963  -13.1913    0.0000 C   0  0
   23.6268  -16.9992    0.0000 C   0  0
   21.2009  -17.0632    0.0000 N   0  0
   13.8584  -13.1549    0.0000 C   0  0
   24.1422  -12.5365    0.0000 C   0  0
   23.6907  -18.3851    0.0000 O   0  0
   24.7668  -16.3322    0.0000 O   0  0
   12.7184  -12.4940    0.0000 C   0  0
   25.2761  -13.2035    0.0000 O   0  0
   24.1422  -11.2207    0.0000 O   0  0
   11.5603  -13.0155    0.0000 C   0  0
   11.5544  -14.6405    0.0000 C   0  0
   12.5609  -15.4894    0.0000 C   0  0
   13.9251  -15.4833    0.0000 C   0  0
   15.0469  -14.8527    0.0000 C   0  0
   16.1686  -15.5439    0.0000 C   0  0
   17.3329  -14.9134    0.0000 C   0  0
   18.4546  -15.6046    0.0000 C   0  0
   19.7400  -14.9074    0.0000 C   0  0
   20.8983  -15.6531    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source_Id>
C03577
LMFA03020025

> <Synonyms>
20-Hydroxyleukotriene E4
 20-OH-LTE4
 20-OH-Leukotriene E4
LMFA03020025

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
20-Hydroxyleukotriene E4

> <Canonical_Smiles>
N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
2564

> <Molecular_Formula>
C23H37NO6S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.23416

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    3.8686  -11.2402    0.0000 C   0  0  2  0  0  0
    5.1741  -11.2402    0.0000 C   0  0  1  0  0  0
    3.8686  -11.9947    0.0000 C   0  0  2  0  0  0
    3.8686  -10.4927    0.0000 O   0  0
    3.2135  -10.8685    0.0000 C   0  0
    5.1741  -11.9947    0.0000 C   0  0  1  0  0  0
    5.8286  -10.8582    0.0000 C   0  0
    4.5232  -12.3740    0.0000 C   0  0  1  0  0  0
    3.2135  -12.3775    0.0000 C   0  0  2  0  0  0
    2.9590  -11.5988    0.0000 C   0  0
    2.5659  -11.2402    0.0000 C   0  0  1  0  0  0
    5.8320  -12.3740    0.0000 C   0  0
    5.1707  -12.9698    0.0000 C   0  0
    6.4865  -11.2333    0.0000 C   0  0
    4.5232  -13.3802    0.0000 C   0  0
    2.5659  -11.9947    0.0000 C   0  0  2  0  0  0
    3.2100  -13.1216    0.0000 C   0  0
    3.5824  -11.5712    0.0000 O   0  0
    6.4900  -11.9982    0.0000 C   0  0  1  0  0  0
    6.4865  -12.9698    0.0000 C   0  0
    3.8755  -13.7484    0.0000 O   0  0
    5.1672  -13.7484    0.0000 O   0  0
    1.9184  -12.3671    0.0000 O   0  0
    7.2383  -11.9947    0.0000 O   0  0
    7.0176  -13.4967    0.0000 C   0  0
    1.9185  -10.8680    0.0000 O   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
  9 16  1  0
  9 17  1  1
 10 18  2  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  1
 19 24  1  6
 20 25  2  0
  6  8  1  0
  9 10  1  6
 11 16  1  0
 14 19  1  0
 19 20  1  1
 11 26  1  1
M  END
> <Source_Id>
C03579
LMPR0104170005

> <Synonyms>
2beta-Hydroxygibberellin 1
 Gibberellin A8
LMPR0104170005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2beta-Hydroxygibberellin 1

> <Canonical_Smiles>
C[C@]12[C@@H](O)[C@@H](O)C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
2565

> <Molecular_Formula>
C19H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.152205

$$$$

  SciTegic01210910582D

 45 50  0  0  1  0            999 V2000
   -1.9000   -0.5207    0.0000 C   0  0  1  0  0  0
   -1.9000   -1.2793    0.0000 C   0  0  1  0  0  0
   -1.2414   -0.1448    0.0000 C   0  0  2  0  0  0
   -2.5552   -0.1345    0.0000 O   0  0
   -1.2414   -1.6621    0.0000 C   0  0  2  0  0  0
   -2.5621   -1.6586    0.0000 O   0  0
   -0.5931   -0.5207    0.0000 C   0  0  1  0  0  0
   -1.2379    0.9276    0.0000 O   0  0
   -3.2207   -0.5172    0.0000 C   0  0  1  0  0  0
   -0.5931   -1.2793    0.0000 C   0  0  2  0  0  0
   -1.2379   -2.4138    0.0000 N   0  0
   -3.2241   -1.2828    0.0000 C   0  0  2  0  0  0
    0.4414   -0.0828    0.0000 N   0  0
   -0.4000    0.9276    0.0000 P   0  0
   -3.8793   -0.1207    0.0000 O   0  0
    0.0586   -1.6517    0.0000 O   0  0
   -0.5897   -2.7862    0.0000 C   0  0
   -3.8966   -1.6621    0.0000 C   0  0
   -3.2207   -2.0310    0.0000 O   0  0
    1.1310   -0.4448    0.0000 C   0  0
    0.3448    0.9276    0.0000 O   0  0
   -0.4000    1.7655    0.0000 O   0  0
   -0.4000    0.1793    0.0000 O   0  0
   -4.5517   -0.5034    0.0000 C   0  0  1  0  0  0
   -4.5379   -1.2862    0.0000 C   0  0
   -3.9000   -2.4138    0.0000 O   0  0
    1.3655    0.3862    0.0000 C   0  0
   -5.1966   -0.1207    0.0000 C   0  0
    2.0759    0.1517    0.0000 C   0  0  1  0  0  0
    2.6793    0.5862    0.0000 O   0  0
    2.3034   -0.5655    0.0000 C   0  0  2  0  0  0
    3.2897    0.1517    0.0000 C   0  0  2  0  0  0
    3.0586   -0.5655    0.0000 C   0  0  2  0  0  0
    1.8621   -1.1724    0.0000 O   0  0
    3.9552    1.4414    0.0000 N   0  0
    3.5000   -1.1724    0.0000 O   0  0
    3.2345    1.6690    0.0000 C   0  0
    4.3966    2.0448    0.0000 C   0  0
    3.2345    2.4276    0.0000 C   0  0
    2.5793    1.2862    0.0000 N   0  0
    3.9586    2.6621    0.0000 N   0  0
    2.5793    2.8034    0.0000 C   0  0
    1.9276    1.6690    0.0000 C   0  0
    1.9276    2.4276    0.0000 N   0  0
    2.5759    3.5552    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  6
  8 14  1  0
  9 15  1  0
 10 16  1  6
 11 17  1  0
 12 18  1  0
 12 19  1  6
 13 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  2  0
 15 24  1  0
 18 25  1  0
 18 26  2  0
 21 27  1  0
 24 28  1  1
 29 27  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  1
 33 36  1  6
 35 37  1  0
 35 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 42 44  2  0
 42 45  1  0
  7 10  1  0
  9 12  1  0
 24 25  1  0
 32 33  1  0
 39 41  1  0
 43 44  1  0
M  END
> <Source_Id>
C03580

> <Synonyms>
3''-Adenylylspectinomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3''-Adenylylspectinomycin

> <Canonical_Smiles>
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56

> <MMDid>
2566

> <Molecular_Formula>
C24H36N7O13P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.210875

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.4600  -21.8400    0.0000 C   0  0
   19.4600  -23.2400    0.0000 C   0  0
   20.6724  -23.9400    0.0000 C   0  0
   21.8849  -23.2400    0.0000 C   0  0
   21.8849  -21.8400    0.0000 C   0  0
   20.6724  -21.1400    0.0000 C   0  0
   23.1160  -23.9510    0.0000 O   0  0
   18.2476  -21.1400    0.0000 C   0  0
   17.0521  -21.8304    0.0000 C   0  0
   15.8647  -21.1449    0.0000 C   0  0
   15.8646  -19.7402    0.0000 C   0  0
   14.6521  -19.0403    0.0000 C   0  0
   13.4397  -19.7404    0.0000 C   0  0
   13.4399  -21.1451    0.0000 C   0  0
   14.6524  -21.8450    0.0000 C   0  0
   14.6520  -17.6402    0.0000 O   0  0
   12.2298  -21.8439    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C03582
HMDB03747
DB02709

> <Synonyms>
3,4',5-Trihydroxystilbene
 Resveratrol
Resveratrol
Resveratrol

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
3,4',5-Trihydroxystilbene

> <Canonical_Smiles>
Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1

> <MMDid>
2567

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   17.8011  -15.1204    0.0000 N   0  0
   16.5899  -14.4091    0.0000 C   0  0
   17.7948  -16.5112    0.0000 C   0  0
   19.0189  -14.4091    0.0000 C   0  0
   16.5899  -12.9990    0.0000 N   0  0
   15.3786  -15.1013    0.0000 O   0  0
   18.9676  -17.3060    0.0000 C   0  0  1  0  0  0
   19.0189  -12.9990    0.0000 C   0  0
   17.8011  -12.3005    0.0000 C   0  0
   20.3006  -16.8445    0.0000 C   0  0
   18.9484  -18.7475    0.0000 N   0  0
   17.7948  -10.9097    0.0000 O   0  0
   21.4351  -17.6584    0.0000 O   0  0
   20.3006  -15.4537    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  1  1
  9 12  2  0
 10 13  1  0
 10 14  2  0
  8  9  1  0
M  END
> <Source_Id>
C03584

> <Synonyms>
3-(Uracil-1-yl)-L-alanine
 Willardiine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Uracil-1-yl)-L-alanine

> <Canonical_Smiles>
N[C@@H](CN1C=CC(=O)NC1=O)C(=O)O

> <MMDid>
2568

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0586    0.3069    0.0000 C   0  0
    0.0586   -0.4448    0.0000 C   0  0
    0.7069    0.6828    0.0000 C   0  0
   -0.5897    0.6828    0.0000 Cl  0  0
   -0.5897   -0.8172    0.0000 C   0  0
    1.3586    0.3069    0.0000 C   0  0
   -1.2414   -0.4448    0.0000 C   0  0
    1.3552   -0.4414    0.0000 O   0  0
    2.0069    0.6828    0.0000 O   0  0
   -1.2379    0.3069    0.0000 O   0  0
   -1.8897   -0.8207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C03585

> <Synonyms>
3-Chloro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C(=C\C(=O)O)/Cl

> <MMDid>
2569

> <Molecular_Formula>
C6H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.98763771

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   16.5542  -13.8456    0.0000 C   0  0
   17.7977  -14.9046    0.0000 O   0  0
   16.5542  -15.8179    0.0000 C   0  0
   17.9093  -13.3009    0.0000 C   0  0
   19.1897  -15.8879    0.0000 C   0  0
   17.9093  -16.4836    0.0000 C   0  0
   19.1197  -13.9352    0.0000 C   0  0
   20.4538  -15.8823    0.0000 O   0  0
   20.0686  -13.4125    0.0000 O   0  0
   19.1033  -15.0641    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  5  6  1  0
M  END
> <Source_Id>
C03586
3-OXOADIPATE-ENOL-LACTONE

> <Synonyms>
2-Oxo-2,3-dihydrofuran-5-acetate
 3-Oxoadipate enol-lactone
 4,5-Dihydro-5-oxofuran-2-acetate
 5-Oxo-4,5-dihydrofuran-2-acetate
beta-ketoadipate-enol-lactone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Oxo-2,3-dihydrofuran-5-acetate

> <Canonical_Smiles>
OC(=O)CC1=CCC(=O)O1

> <MMDid>
2570

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   19.7397  -17.5556    0.0000 C   0  0  1  0  0  0
   18.5428  -18.2565    0.0000 C   0  0  1  0  0  0
   19.7460  -16.1790    0.0000 C   0  0  1  0  0  0
   22.1335  -17.5680    0.0000 C   0  0
   17.3523  -17.5743    0.0000 C   0  0  1  0  0  0
   18.5552  -19.6332    0.0000 C   0  0
   20.9428  -15.4844    0.0000 C   0  0  2  0  0  0
   18.5367  -15.4907    0.0000 C   0  0
   19.5909  -14.7589    0.0000 C   0  0
   22.1397  -16.1852    0.0000 C   0  0
   16.1677  -18.2628    0.0000 C   0  0  2  0  0  0
   17.3399  -16.1914    0.0000 C   0  0
   17.3584  -20.3153    0.0000 C   0  0
   20.9491  -14.1386    0.0000 C   0  0
   22.2886  -15.4844    0.0000 O   0  0
   16.1677  -19.6271    0.0000 C   0  0  1  0  0  0
   14.9895  -17.5929    0.0000 C   0  0
   15.8639  -16.8611    0.0000 C   0  0
   16.1677  -15.5216    0.0000 O   0  0
   22.1211  -13.4689    0.0000 C   0  0
   19.7832  -13.4565    0.0000 O   0  0
   14.9895  -20.3153    0.0000 C   0  0
   13.8173  -18.2628    0.0000 C   0  0
   23.2870  -14.1449    0.0000 O   0  0
   13.8173  -19.6271    0.0000 C   0  0
   12.6453  -20.2968    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  2  0
 14 20  1  0
 14 21  2  0
 16 22  1  1
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C03588
LMST02030096

> <Synonyms>
4,5alpha-Dihydrocortisone
LMST02030096

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,5alpha-Dihydrocortisone

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
2571

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.5552   -0.3207    0.0000 C   0  0
   -0.1552   -0.7345    0.0000 C   0  0
    0.5552    0.5034    0.0000 C   0  0
    1.2690   -0.7345    0.0000 O   0  0
   -0.8724   -0.3207    0.0000 C   0  0
   -0.1586    0.9172    0.0000 O   0  0
    1.2690    0.9172    0.0000 O   0  0
   -0.8724    0.5034    0.0000 C   0  0
   -1.5862   -0.7345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C03589
4-HYDROXY-2-KETOVALERATE

> <Synonyms>
4-Hydroxy-2-oxopentanoate
 4-Hydroxy-2-oxovalerate
4-hydroxy-2-ketovalerate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2-oxopentanoate

> <Canonical_Smiles>
CC(O)CC(=O)C(=O)O

> <MMDid>
2572

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   19.6119  -14.0643    0.0000 C   0  0
   18.4163  -14.7574    0.0000 C   0  0
   20.8076  -14.7639    0.0000 C   0  0
   19.6246  -12.6780    0.0000 O   0  0
   18.4163  -16.1567    0.0000 C   0  0
   17.2016  -14.0643    0.0000 C   0  0
   20.7566  -16.2583    0.0000 O   0  0
   22.0159  -14.0771    0.0000 O   0  0
   17.2016  -16.8625    0.0000 C   0  0
   15.9997  -14.7574    0.0000 C   0  0
   15.9997  -16.1567    0.0000 C   0  0
   14.8041  -16.8435    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
 11 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C03590
CPD-142

> <Synonyms>
4-Hydroxyphenylglyoxylate
 4-Hydroxybenzoylformate
p-hydroxybenzoylformate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyphenylglyoxylate

> <Canonical_Smiles>
OC(=O)C(=O)c1ccc(O)cc1

> <MMDid>
2573

> <Molecular_Formula>
C8H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.02661

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   19.6629  -14.7668    0.0000 C   0  0
   19.6629  -16.1750    0.0000 C   0  0
   18.4403  -14.0690    0.0000 C   0  0
   20.8663  -14.0625    0.0000 O   0  0
   18.4403  -16.8854    0.0000 C   0  0
   20.8728  -16.8663    0.0000 C   0  0
   17.2369  -14.7668    0.0000 C   0  0
   18.4403  -12.6736    0.0000 O   0  0
   17.2369  -16.1750    0.0000 C   0  0
   16.0271  -16.8598    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  9 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C03591

> <Synonyms>
5-Chloro-3-methylcatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Chloro-3-methylcatechol

> <Canonical_Smiles>
Cc1cc(Cl)cc(O)c1O

> <MMDid>
2574

> <Molecular_Formula>
C7H7ClO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.01345771

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.3483   -0.1483    0.0000 C   0  0  2  0  0  0
    0.4379    0.1069    0.0000 N   0  0
   -1.0172    0.3379    0.0000 O   0  0
   -0.6034   -0.9310    0.0000 C   0  0
    0.6069    0.9138    0.0000 C   0  0
    1.0483   -0.4448    0.0000 C   0  0
   -1.6862   -0.1483    0.0000 C   0  0  1  0  0  0
   -1.4276   -0.9310    0.0000 C   0  0  1  0  0  0
    1.3931    1.1690    0.0000 N   0  0
   -0.0069    1.4655    0.0000 O   0  0
    1.8310   -0.1897    0.0000 C   0  0
   -2.4690    0.1069    0.0000 C   0  0
   -1.9138   -1.6000    0.0000 O   0  0
    2.0035    0.6172    0.0000 C   0  0
    2.4448   -0.7448    0.0000 C   0  0
   -3.0828   -0.4483    0.0000 O   0  0
    2.7897    0.8690    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  2  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C03592

> <Synonyms>
5-Methyl-2'-deoxycytidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyl-2'-deoxycytidine

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N

> <MMDid>
2575

> <Molecular_Formula>
C10H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.106257

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   19.2335  -15.7985    0.0000 C   0  0  1  0  0  0
   18.0252  -16.5059    0.0000 C   0  0  1  0  0  0
   19.2399  -14.4023    0.0000 C   0  0  1  0  0  0
   21.6503  -15.8109    0.0000 C   0  0
   16.8231  -15.8109    0.0000 C   0  0  1  0  0  0
   18.0765  -17.8771    0.0000 C   0  0  1  0  0  0
   20.4482  -13.7073    0.0000 C   0  0  2  0  0  0
   18.0190  -13.7136    0.0000 C   0  0
   18.9495  -13.0249    0.0000 C   0  0
   21.6503  -14.4148    0.0000 C   0  0
   15.6273  -16.5122    0.0000 C   0  0  2  0  0  0
   16.8105  -14.4210    0.0000 C   0  0
   16.8994  -18.5783    0.0000 C   0  0
   19.2534  -18.5594    0.0000 O   0  0
   20.4543  -12.3424    0.0000 C   0  0  1  0  0  0
   15.6273  -17.8896    0.0000 C   0  0
   14.4315  -15.8297    0.0000 C   0  0
   15.4332  -15.2538    0.0000 C   0  0
   21.6314  -11.6663    0.0000 C   0  0
   19.2074  -11.5199    0.0000 C   0  0
   14.4315  -18.5844    0.0000 C   0  0
   13.2544  -16.5122    0.0000 C   0  0
   22.8085  -12.3550    0.0000 C   0  0
   13.2544  -17.8896    0.0000 C   0  0  2  0  0  0
   22.8085  -13.7136    0.0000 C   0  0
   12.0712  -18.5657    0.0000 O   0  0
   24.1733  -13.7136    0.0000 C   0  0
   24.8495  -12.5365    0.0000 C   0  0
   24.8495  -14.8907    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  1
  8 12  1  0
 13 16  2  0
 22 24  1  0
M  END
> <Source_Id>
C03594
LMST01010013
C03594

> <Synonyms>
7alpha-Hydroxycholesterol
 Cholest-5-ene-3beta,7alpha-diol
LMST01010013
7alpha-Hydroxycholesterol

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7alpha-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2576

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 69 71  0  0  1  0            999 V2000
   -1.1862    2.5759    0.0000 N   0  0
   -1.7690    2.4207    0.0000 C   0  0  2  0  0  0
   -0.7172    2.2034    0.0000 C   0  0
   -0.9690    3.1379    0.0000 C   0  0
   -2.2586    2.7759    0.0000 O   0  0
   -1.9517    1.8586    0.0000 C   0  0  1  0  0  0
   -0.2069    2.5276    0.0000 C   0  0
   -0.6793    1.6000    0.0000 N   0  0
   -0.3690    3.1103    0.0000 N   0  0
   -2.7448    2.4276    0.0000 C   0  0  1  0  0  0
   -2.5586    1.8586    0.0000 C   0  0  1  0  0  0
   -1.5931    1.3759    0.0000 O   0  0
    0.3310    2.2621    0.0000 C   0  0
   -0.1379    1.3241    0.0000 C   0  0
   -3.3103    2.6034    0.0000 C   0  0
   -2.8586    1.4310    0.0000 O   0  0
    0.3655    1.6586    0.0000 N   0  0
    0.8552    2.5621    0.0000 N   0  0
   -4.1207    2.2172    0.0000 O   0  0
   -3.4966    1.4345    0.0000 P   0  0
   -5.1207    1.7897    0.0000 P   0  0
   -4.0793    1.4172    0.0000 O   0  0
   -3.5000    0.8310    0.0000 O   0  0
   -3.5448    2.0862    0.0000 O   0  0
   -5.1207    0.5793    0.0000 O   0  0
   -5.1310    2.3759    0.0000 O   0  0
   -5.7241    1.7966    0.0000 O   0  0
   -5.1207   -0.6552    0.0000 P   0  0
   -4.4724   -0.6552    0.0000 O   0  0
   -5.1276   -1.3069    0.0000 O   0  0
   -5.7172   -0.6552    0.0000 O   0  0
   -3.9138   -0.3276    0.0000 C   0  0
   -3.3517   -0.6552    0.0000 C   0  0
   -2.7862   -0.3241    0.0000 C   0  0
   -3.3517   -1.3035    0.0000 C   0  0
   -3.3552   -0.0034    0.0000 C   0  0
   -2.2621   -0.6276    0.0000 C   0  0
   -2.7897    0.3241    0.0000 O   0  0
   -1.7035   -0.2966    0.0000 N   0  0
   -2.2655   -1.2759    0.0000 O   0  0
   -1.1414   -0.6241    0.0000 C   0  0
   -0.5793   -0.2966    0.0000 C   0  0
   -0.0207   -0.6207    0.0000 C   0  0
    0.5448   -0.2931    0.0000 N   0  0
   -0.0241   -1.2690    0.0000 O   0  0
    1.1103   -0.6172    0.0000 C   0  0
    1.6690   -0.2897    0.0000 C   0  0
    2.2310   -0.6138    0.0000 S   0  0
    2.7621   -0.3138    0.0000 C   0  0
    3.2966   -0.6207    0.0000 C   0  0
    2.7621    0.3069    0.0000 O   0  0
    3.8310   -0.3138    0.0000 C   0  0
    4.3655   -0.6241    0.0000 C   0  0
    4.9000   -0.3172    0.0000 C   0  0
    5.4345   -0.6276    0.0000 C   0  0
    5.9931   -0.3034    0.0000 C   0  0
    6.5517   -0.6241    0.0000 C   0  0
    6.5517   -1.2690    0.0000 C   0  0
    5.9931   -1.5931    0.0000 C   0  0
    5.9931   -2.2345    0.0000 C   0  0
    5.4379   -2.5586    0.0000 C   0  0
    4.8793   -2.2345    0.0000 C   0  0
    4.3207   -2.5586    0.0000 C   0  0
    4.3207   -3.2034    0.0000 C   0  0
    4.8793   -3.5241    0.0000 C   0  0
    4.8793   -4.1690    0.0000 C   0  0
    5.4379   -4.4897    0.0000 C   0  0
    5.4379   -5.1345    0.0000 C   0  0
    5.9966   -5.4552    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03595

> <Synonyms>
8,11,14-Eicosatrienoyl-CoA
 8,11,14-Icosatrienoyl-CoA
 (8Z,11Z,14Z)-Icosatrienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8,11,14-Eicosatrienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2577

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.36053

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    3.0035   -0.0310    0.0000 C   0  0  2  0  0  0
    3.4828    1.2241    0.0000 N   0  0
    2.3862    0.4172    0.0000 O   0  0
    2.7793   -0.7345    0.0000 C   0  0  1  0  0  0
    2.8241    1.6069    0.0000 C   0  0
    4.1379    1.5931    0.0000 C   0  0
    1.7793   -0.0207    0.0000 C   0  0  1  0  0  0
    2.0172   -0.7345    0.0000 C   0  0  1  0  0  0
    3.2207   -1.3379    0.0000 O   0  0
    2.8276    2.3586    0.0000 N   0  0
    2.1759    1.2345    0.0000 O   0  0
    4.1379    2.3552    0.0000 C   0  0
    1.0655    0.2000    0.0000 C   0  0
    1.5793   -1.3448    0.0000 O   0  0
    3.4828    2.7379    0.0000 C   0  0
    0.5103   -0.3069    0.0000 O   0  0
    3.4828    3.4862    0.0000 N   0  0
   -0.2414   -0.3069    0.0000 P   0  0
   -0.9897   -0.3069    0.0000 O   0  0
   -0.2414   -1.0586    0.0000 O   0  0
   -0.2414    0.4414    0.0000 O   0  0
   -1.7448   -0.3069    0.0000 P   0  0
   -2.4931   -0.3034    0.0000 O   0  0
   -1.7483   -1.0586    0.0000 O   0  0
   -1.7448    0.4414    0.0000 O   0  0
   -3.1448   -0.6793    0.0000 C   0  0
   -3.1448   -1.4310    0.0000 C   0  0  1  0  0  0
   -3.7966   -0.3034    0.0000 O   0  0
   -3.7966   -1.8069    0.0000 C   0  0
   -2.4931   -1.8069    0.0000 O   0  0
   -4.4483   -0.6793    0.0000 C   0  0  1  0  0  0
   -4.4483   -1.4310    0.0000 C   0  0  1  0  0  0
   -5.0897   -0.3034    0.0000 C   0  0
   -5.0897   -1.8069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 31 33  1  1
 32 34  1  6
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C03598

> <Synonyms>
CDP-3,6-dideoxy-D-glucose
 CDPparatose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-3,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[C@H](O)C[C@@H]1O

> <MMDid>
2578

> <Molecular_Formula>
C15H25N3O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.081181

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    3.0035   -0.0310    0.0000 C   0  0  2  0  0  0
    3.4828    1.2241    0.0000 N   0  0
    2.3862    0.4172    0.0000 O   0  0
    2.7793   -0.7345    0.0000 C   0  0  1  0  0  0
    2.8241    1.6069    0.0000 C   0  0
    4.1379    1.5931    0.0000 C   0  0
    1.7793   -0.0207    0.0000 C   0  0  1  0  0  0
    2.0172   -0.7345    0.0000 C   0  0  1  0  0  0
    3.2207   -1.3379    0.0000 O   0  0
    2.8276    2.3586    0.0000 N   0  0
    2.1759    1.2345    0.0000 O   0  0
    4.1379    2.3552    0.0000 C   0  0
    1.0655    0.2000    0.0000 C   0  0
    1.5793   -1.3448    0.0000 O   0  0
    3.4828    2.7379    0.0000 C   0  0
    0.5103   -0.3069    0.0000 O   0  0
    3.4828    3.4862    0.0000 N   0  0
   -0.2414   -0.3069    0.0000 P   0  0
   -0.9897   -0.3069    0.0000 O   0  0
   -0.2414   -1.0586    0.0000 O   0  0
   -0.2414    0.4414    0.0000 O   0  0
   -1.7448   -0.3069    0.0000 P   0  0
   -2.4931   -0.3034    0.0000 O   0  0
   -1.7483   -1.0586    0.0000 O   0  0
   -1.7448    0.4414    0.0000 O   0  0
   -3.1448   -0.6793    0.0000 C   0  0
   -3.1448   -1.4310    0.0000 C   0  0  2  0  0  0
   -3.7966   -0.3034    0.0000 O   0  0
   -3.7966   -1.8069    0.0000 C   0  0
   -2.4931   -1.8069    0.0000 O   0  0
   -4.4483   -0.6793    0.0000 C   0  0  1  0  0  0
   -4.4483   -1.4310    0.0000 C   0  0  1  0  0  0
   -5.0897   -0.3034    0.0000 C   0  0
   -5.0897   -1.8069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  1  0
 29 32  1  0
 31 33  1  1
 32 34  1  6
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C03599

> <Synonyms>
CDP-3,6-dideoxy-D-mannose
 CDPtyvelose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-3,6-dideoxy-D-mannose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[C@@H](O)C[C@@H]1O

> <MMDid>
2579

> <Molecular_Formula>
C15H25N3O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.081181

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.0833   -2.9250    0.0000 O   0  0
    0.6333   -2.5125    0.0000 C   0  0
    1.3500   -2.9250    0.0000 C   0  0
    2.0625   -2.5125    0.0000 C   0  0
    2.7792   -2.9250    0.0000 C   0  0
    3.4958   -2.5125    0.0000 O   0  0
    0.6333   -1.6833    0.0000 O   0  0
    2.0625   -1.6833    0.0000 O   0  0
    2.7792   -3.7542    0.0000 O   0  0
    2.7811   -1.2667    0.0000 C   0  0
    2.7811   -0.4375    0.0000 C   0  0
    3.4998   -0.0250    0.0000 O   0  0
    2.0625   -0.0250    0.0000 O   0  0
  2  7  2  0
  3  4  1  0
  4  8  1  0
  5  9  2  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 11 13  2  0
M  END
> <Source_Id>
C03600

> <Synonyms>
Carboxymethyloxysuccinate
 (Carboxymethoxy) succinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carboxymethyloxysuccinate

> <Canonical_Smiles>
OC(=O)COC(CC(=O)O)C(=O)O

> <MMDid>
2580

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.0276   -0.6931    0.0000 C   0  0
   -0.6759   -0.3172    0.0000 C   0  0
    0.6241   -0.3207    0.0000 N   0  0
   -0.0310   -1.4448    0.0000 C   0  0
   -0.6724    0.4345    0.0000 C   0  0
   -1.3241   -0.6897    0.0000 O   0  0
    1.4897   -0.6931    0.0000 C   0  0
   -0.6793   -1.8172    0.0000 O   0  0
   -1.3241    0.8172    0.0000 C   0  0
   -0.0172    0.8172    0.0000 C   0  0
    2.1379   -0.3207    0.0000 C   0  0
    1.4862   -1.4414    0.0000 O   0  0
   -0.6828   -2.5655    0.0000 C   0  0
   -1.3241    1.5759    0.0000 C   0  0
   -0.0172    1.5759    0.0000 C   0  0
    2.7862   -0.6966    0.0000 Cl  0  0
    2.1414    0.4310    0.0000 Cl  0  0
   -0.0345   -2.9448    0.0000 C   0  0
   -1.3345   -2.9414    0.0000 O   0  0
   -0.6724    1.9483    0.0000 C   0  0
   -0.6759    2.7000    0.0000 N   0  3
   -1.2759    3.3828    0.0000 O   0  0
    0.1034    3.2069    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  1  0
 13 18  1  0
 13 19  2  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 15 20  1  0
M  CHG  2  21   1  23  -1
M  END
> <Source_Id>
C03601

> <Synonyms>
Chloramphenicol 3-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloramphenicol 3-acetate

> <Canonical_Smiles>
CC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
2581

> <Molecular_Formula>
C13H14Cl2N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.02289342

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.6345   -1.1172    0.0000 P   0  0
   -0.1103   -1.1172    0.0000 O   0  0
    1.3862   -1.1172    0.0000 O   0  0
    0.6310   -1.8690    0.0000 O   0  0
    0.6345   -0.3690    0.0000 O   0  0
   -0.7621   -0.7448    0.0000 C   0  0
   -0.7621    0.2448    0.0000 C   0  0
   -0.7621    0.9931    0.0000 C   0  0
   -0.0103    0.2448    0.0000 O   0  0
   -0.7621    1.7448    0.0000 C   0  0
   -0.0103    0.9931    0.0000 O   0  0
   -0.1103    2.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C03604

> <Synonyms>
D-Erythrulose 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Erythrulose 4-phosphate

> <Canonical_Smiles>
OCC(=O)C(O)COP(=O)(O)O

> <MMDid>
2582

> <Molecular_Formula>
C4H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.008592

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   17.5608  -14.5300    0.0000 C   0  0  2  0  0  0
   16.3839  -15.2113    0.0000 C   0  0  1  0  0  0
   17.5608  -13.1860    0.0000 C   0  0
   18.4421  -15.7855    0.0000 O   0  0
   19.2269  -14.0994    0.0000 C   0  0
   15.2196  -14.5300    0.0000 C   0  0  1  0  0  0
   16.3839  -16.5555    0.0000 O   0  0
   16.3839  -12.5170    0.0000 O   0  0
   18.7314  -12.5170    0.0000 O   0  0
   20.0279  -15.0930    0.0000 O   0  0
   15.2196  -13.1860    0.0000 C   0  0
   14.0612  -15.2113    0.0000 O   0  0
   21.4657  -15.0881    0.0000 P   0  0
   21.4657  -16.5086    0.0000 O   0  0
   21.4657  -13.6677    0.0000 O   0  0
   22.8861  -15.0881    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  8 11  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C03606

> <Synonyms>
D-Hamamelose 2(1)-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Hamamelose 2(1)-phosphate

> <Canonical_Smiles>
O[C@@H]1COC(O)[C@@](O)(COP(=O)(O)O)[C@@H]1O

> <MMDid>
2583

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   26.2844  -14.5679    0.0000 N   0  0
   24.9618  -14.1502    0.0000 C   0  0
   25.3921  -16.4916    0.0000 C   0  0  2  0  0  0
   27.0944  -13.4603    0.0000 C   0  0
   24.9618  -12.7580    0.0000 C   0  0
   23.7596  -14.8527    0.0000 N   0  0
   24.2721  -15.6943    0.0000 O   0  0
   24.9682  -17.8078    0.0000 C   0  0  1  0  0  0
   26.2908  -12.3277    0.0000 N   0  0
   23.7596  -12.0682    0.0000 C   0  0
   22.5634  -14.1502    0.0000 C   0  0
   23.1646  -16.4916    0.0000 C   0  0  1  0  0  0
   23.5823  -17.8078    0.0000 C   0  0  1  0  0  0
   25.7783  -18.7816    0.0000 O   0  0
   22.5634  -12.7580    0.0000 N   0  0
   23.7532  -10.6887    0.0000 O   0  0
   21.8547  -16.0613    0.0000 C   0  0
   22.7660  -18.7816    0.0000 O   0  0
   20.8296  -16.9789    0.0000 O   0  0
   19.4501  -16.9789    0.0000 P   0  0
   18.0769  -16.9789    0.0000 O   0  0
   19.4563  -15.5992    0.0000 O   0  0
   19.4501  -18.3521    0.0000 O   0  0
   16.6974  -16.9789    0.0000 P   0  0
   15.3241  -16.9789    0.0000 O   0  0
   16.7036  -15.5992    0.0000 O   0  0
   16.6974  -18.3521    0.0000 O   0  0
   13.9447  -16.9789    0.0000 P   0  0
   12.5714  -16.9789    0.0000 O   0  0
   13.9509  -15.5992    0.0000 O   0  0
   13.9447  -18.3521    0.0000 O   0  0
   11.1919  -16.9789    0.0000 P   0  0
    9.8187  -16.9789    0.0000 O   0  0
   11.1982  -15.5992    0.0000 O   0  0
   11.1919  -18.3521    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03614

> <Synonyms>
Inosine 5'-tetraphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inosine 5'-tetraphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
2584

> <Molecular_Formula>
C10H16N4O17P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.946099

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   17.8437  -14.4672    0.0000 C   0  0  1  0  0  0
   19.0841  -15.1035    0.0000 C   0  0  1  0  0  0
   16.6933  -15.2256    0.0000 C   0  0
   17.8502  -13.1168    0.0000 C   0  0
   20.3246  -14.4864    0.0000 C   0  0
   19.2112  -16.6838    0.0000 N   0  0
   16.6805  -16.6703    0.0000 O   0  0
   15.4078  -14.6022    0.0000 O   0  0
   21.5136  -15.2191    0.0000 O   0  0
   20.3246  -13.1048    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C03618

> <Synonyms>
L-threo-3-Methylaspartate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-threo-3-Methylaspartate

> <Canonical_Smiles>
C[C@@H]([C@H](N)C(=O)O)C(=O)O

> <MMDid>
2585

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   17.1109  -13.3862    0.0000 C   0  0  1  0  0  0
   18.3208  -12.6849    0.0000 O   0  0
   17.1109  -14.7891    0.0000 C   0  0  1  0  0  0
   15.9139  -12.6849    0.0000 C   0  0
   19.5434  -13.3862    0.0000 C   0  0  2  0  0  0
   18.3208  -15.4843    0.0000 C   0  0  1  0  0  0
   15.9139  -15.4843    0.0000 O   0  0
   14.8391  -13.5923    0.0000 O   0  0
   19.5434  -14.7891    0.0000 C   0  0  1  0  0  0
   20.7598  -12.6849    0.0000 O   0  0
   18.3208  -16.8871    0.0000 O   0  0
   20.7598  -15.4843    0.0000 O   0  0
   21.9695  -13.3862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  9 12  1  6
 10 13  1  0
  6  9  1  0
M  END
> <Source_Id>
C03619

> <Synonyms>
Methyl beta-D-galactoside
 Methyl beta-D-galactopyranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl beta-D-galactoside

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2586

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   16.3896  -15.1285    0.0000 C   0  0
   15.2074  -15.8138    0.0000 C   0  0
   17.5780  -15.8076    0.0000 C   0  0
   16.3896  -13.7702    0.0000 C   0  0
   15.2074  -17.1971    0.0000 C   0  0
   14.0126  -15.1347    0.0000 C   0  0
   18.7350  -15.1661    0.0000 C   0  0
   17.5654  -13.0785    0.0000 C   0  0
   14.0126  -17.8952    0.0000 C   0  0
   12.8242  -15.8138    0.0000 C   0  0
   18.7538  -13.7576    0.0000 C   0  0
   12.8242  -17.1971    0.0000 C   0  0
   19.9422  -13.0785    0.0000 N   0  0
   21.7156  -13.7388    0.0000 O   0  0
   22.9039  -13.0597    0.0000 C   0  0
   24.0861  -13.7514    0.0000 C   0  0
   22.9039  -11.6888    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C03621
N-ACETOXY-4-AMINOBIPHENYL

> <Synonyms>
N-Acetoxy-4-aminobiphenyl
N-acetoxy-4-aminobiphenyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetoxy-4-aminobiphenyl

> <Canonical_Smiles>
CC(=O)ONc1ccc(cc1)c2ccccc2

> <MMDid>
2587

> <Molecular_Formula>
C14H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.094629

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.5211  -14.4337    0.0000 C   0  0
   16.3444  -15.1158    0.0000 C   0  0
   18.7040  -15.1097    0.0000 C   0  0
   17.5211  -13.0817    0.0000 C   0  0
   16.3444  -16.4930    0.0000 C   0  0
   15.1490  -14.4399    0.0000 C   0  0
   19.8557  -14.4713    0.0000 C   0  0
   18.6915  -12.3932    0.0000 C   0  0
   15.1490  -17.1940    0.0000 C   0  0
   13.9722  -15.1158    0.0000 C   0  0
   19.8744  -13.0691    0.0000 C   0  0
   13.9722  -16.4930    0.0000 C   0  0
   21.0575  -12.3932    0.0000 N   0  0
   22.8225  -13.2604    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C03622
N-HYDROXY-4-AMINOBIPHENYL

> <Synonyms>
N-Hydroxy-4-aminobiphenyl
N-hydroxy-4-aminobiphenyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Hydroxy-4-aminobiphenyl

> <Canonical_Smiles>
ONc1ccc(cc1)c2ccccc2

> <MMDid>
2588

> <Molecular_Formula>
C12H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.084064

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.0931   -0.1552    0.0000 C   0  0
   -0.1069    0.6483    0.0000 C   0  0
   -0.7586   -0.4759    0.0000 C   0  0
    0.5448    1.0207    0.0000 C   0  0
   -0.7621   -1.2241    0.0000 C   0  0
   -1.4069   -0.0966    0.0000 O   0  0
    1.1931    0.6448    0.0000 N   0  0
    0.5483    1.7724    0.0000 O   0  0
   -1.4138   -1.6000    0.0000 O   0  0
   -0.1103   -1.6035    0.0000 O   0  0
    2.3690    1.0759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C03623

> <Synonyms>
N-Methyl-2-oxoglutaramate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-2-oxoglutaramate

> <Canonical_Smiles>
CNC(=O)CCC(=O)C(=O)O

> <MMDid>
2589

> <Molecular_Formula>
C6H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.053159

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   21.8832  -37.6637    0.0000 S   0  0
   23.0836  -38.3687    0.0000 C   0  0
   24.2957  -37.6754    0.0000 C   0  0
   25.5020  -38.3803    0.0000 N   0  0
   26.7139  -37.6870    0.0000 C   0  0
   26.7199  -36.2826    0.0000 N   0  0
   27.9262  -38.3863    0.0000 N   0  3
   20.6459  -38.3659    0.0000 O   0  0
   21.8935  -36.2734    0.0000 O   0  0
   26.7199  -34.8826    0.0000 P   0  0
   25.3199  -34.8826    0.0000 O   0  0
   26.7199  -33.4826    0.0000 O   0  0
   28.1199  -34.8826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  2  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C03624

> <Synonyms>
N-Phosphohypotaurocyamine
 N(omega)-Phosphohypotaurocyamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Phosphohypotaurocyamine

> <Canonical_Smiles>
OS(=O)CCNC(=[NH2+])NP(=O)(O)O

> <MMDid>
2590

> <Molecular_Formula>
C3H11N3O5PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
232.016254

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   21.5380  -15.4385    0.0000 C   0  0  1  0  0  0
   20.4777  -14.7238    0.0000 C   0  0
   22.7272  -15.0167    0.0000 C   0  0
   21.5789  -16.7624    0.0000 N   0  0
   19.2768  -15.1572    0.0000 C   0  0
   23.7640  -15.7489    0.0000 O   0  0
   22.7272  -13.7513    0.0000 O   0  0
   18.1344  -14.3606    0.0000 C   0  0
   16.2071  -15.1222    0.0000 N   0  0
   15.5859  -14.0031    0.0000 C   0  0
   14.2620  -14.0031    0.0000 N   0  0
   16.2539  -12.8784    0.0000 N   0  0
   13.0905  -12.8784    0.0000 C   0  0
   13.0905  -14.9756    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
M  END
> <Source_Id>
C03626
HMDB01539

> <Synonyms>
Nomega,Nomega'-Dimethyl-L-arginine
 NG,NG-Dimethyl-L-arginine
Dimethyl-L-arginine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nomega,Nomega'-Dimethyl-L-arginine

> <Canonical_Smiles>
CN(C)C(=N)NCCC[C@H](N)C(=O)O

> <MMDid>
2591

> <Molecular_Formula>
C8H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.142976

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   19.1663  -14.7714    0.0000 P   0  0
   17.8641  -14.7773    0.0000 O   0  0
   20.4805  -14.7714    0.0000 O   0  0
   19.1663  -13.4630    0.0000 O   0  0
   19.1663  -16.0856    0.0000 O   0  0
   16.3026  -15.5913    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
M  END
> <Source_Id>
C03629

> <Synonyms>
O-Phosphorylhydroxylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Phosphorylhydroxylamine

> <Canonical_Smiles>
NOP(=O)(O)O

> <MMDid>
2592

> <Molecular_Formula>
H4NO4P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.987796

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
   14.8053  -12.2472    0.0000 O   0  0
   16.0009  -12.9736    0.0000 C   0  0
   13.5969  -12.9479    0.0000 C   0  0
   17.2286  -12.2986    0.0000 C   0  0
   16.0452  -14.3499    0.0000 O   0  0
   13.5969  -14.3491    0.0000 C   0  0
   18.4242  -13.0250    0.0000 C   0  0
   14.8119  -15.0432    0.0000 C   0  0
   12.3886  -15.0432    0.0000 O   0  0
   19.6455  -12.3501    0.0000 C   0  0
   14.8119  -16.4446    0.0000 O   0  0
   20.8409  -13.0765    0.0000 C   0  0
   14.8625  -17.8330    0.0000 P   0  0
   22.0688  -12.4015    0.0000 C   0  0
   13.4676  -17.8266    0.0000 O   0  0
   16.2637  -17.8330    0.0000 O   0  0
   14.8625  -19.2342    0.0000 O   0  0
   23.2771  -13.1086    0.0000 C   0  0
   24.4921  -12.4080    0.0000 C   0  0
   24.4921  -11.0132    0.0000 C   0  0
   23.2771  -10.3319    0.0000 C   0  0
   22.0688  -11.0324    0.0000 C   0  0
   20.8538  -10.3319    0.0000 C   0  0
   19.6455  -11.0324    0.0000 C   0  0
   18.4371  -10.3319    0.0000 C   0  0
   17.2223  -11.0324    0.0000 C   0  0
   16.0138  -10.3319    0.0000 C   0  0
   14.8053  -11.0324    0.0000 C   0  0
   13.5905  -10.3319    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C03630

> <Synonyms>
Oleoylglycerone phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oleoylglycerone phosphate

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(=O)(O)O

> <MMDid>
2593

> <Molecular_Formula>
C21H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.243342

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
    0.8103    0.5172    0.0000 C   0  0  1  0  0  0
    1.0276   -0.2034    0.0000 C   0  0  1  0  0  0
    0.0724    0.6793    0.0000 C   0  0  1  0  0  0
    1.5414    0.3414    0.0000 C   0  0
    0.9966    1.3207    0.0000 O   0  0
    0.5172   -0.7552    0.0000 C   0  0  1  0  0  0
   -0.4379    0.1276    0.0000 C   0  0  2  0  0  0
   -0.1483    1.3966    0.0000 O   0  0
    2.2586    0.1517    0.0000 C   0  0
    2.0690    0.8759    0.0000 C   0  0
    0.9966    2.0690    0.0000 C   0  0
   -0.2103   -0.5897    0.0000 C   0  0  2  0  0  0
    0.8414   -1.4276    0.0000 C   0  0
   -0.8207    0.7759    0.0000 C   0  0
   -0.5276    2.0448    0.0000 C   0  0
    1.6483    2.4448    0.0000 C   0  0
    0.3483    2.4448    0.0000 O   0  0
   -0.8000   -1.0517    0.0000 C   0  0  1  0  0  0
   -0.9517    0.1207    0.0000 O   0  0
    0.5172   -2.1069    0.0000 C   0  0
   -1.2759    2.0414    0.0000 C   0  0
   -0.1552    2.6966    0.0000 O   0  0
    2.2966    2.0690    0.0000 C   0  0
   -0.7931   -1.8069    0.0000 C   0  0  2  0  0  0
   -1.5172   -0.8276    0.0000 C   0  0
   -0.2103   -2.2724    0.0000 C   0  0
    0.9862   -2.6931    0.0000 C   0  0
   -1.6483    1.3897    0.0000 C   0  0
    2.9483    2.4448    0.0000 C   0  0
   -1.5103   -2.0414    0.0000 C   0  0
   -0.7931   -2.5552    0.0000 O   0  0
   -1.9517   -1.4310    0.0000 C   0  0
    0.7138   -3.3897    0.0000 O   0  0
   -2.4000    1.3828    0.0000 C   0  0
   -1.7414   -2.7552    0.0000 O   0  0
   -2.7000   -1.4310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  6
  8 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 13 20  2  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 18 24  1  0
 18 25  1  1
 20 26  1  0
 20 27  1  0
 21 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  1  1
 25 32  2  0
 27 33  1  0
 28 34  1  0
 30 35  2  0
 32 36  1  0
  2  4  1  1
  7 12  1  0
 24 26  1  0
 30 32  1  0
M  END
> <Source_Id>
C03634

> <Synonyms>
Phorbol 12,13-dibutanoate
 Phorbol-12,13-dibutyrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phorbol 12,13-dibutanoate

> <Canonical_Smiles>
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC

> <MMDid>
2594

> <Molecular_Formula>
C28H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.27232

$$$$

  SciTegic01210910582D

 31 30  0  0  1  0            999 V2000
    1.0483    0.3207    0.0000 C   0  0
    0.3759   -0.0621    0.0000 C   0  0  1  0  0  0
    1.7310   -0.0621    0.0000 O   0  0
   -0.3034    0.3207    0.0000 C   0  0  1  0  0  0
    0.5414   -0.7690    0.0000 N   0  0
    2.5069   -0.0621    0.0000 P   0  0
   -0.9828   -0.0621    0.0000 C   0  0
   -0.3034    1.1069    0.0000 O   0  0
    3.2897   -0.0621    0.0000 O   0  0
    2.5069    0.7138    0.0000 O   0  0
    2.5103   -0.8483    0.0000 O   0  0
   -1.6552    0.3207    0.0000 C   0  0
    3.6793    0.6138    0.0000 C   0  0
   -2.3379   -0.0621    0.0000 C   0  0
    4.4621    0.6138    0.0000 C   0  0
   -3.0103    0.3207    0.0000 C   0  0
    4.8517    1.2897    0.0000 N   0  3
   -3.6897   -0.0621    0.0000 C   0  0
    5.6345    1.2897    0.0000 C   0  0
    4.4621    1.9690    0.0000 C   0  0
    5.4035    0.7379    0.0000 C   0  0
   -4.3655    0.3207    0.0000 C   0  0
   -5.0414   -0.0621    0.0000 C   0  0
   -5.0379   -0.8483    0.0000 C   0  0
   -4.3586   -1.2379    0.0000 C   0  0
   -3.6862   -0.8414    0.0000 C   0  0
   -2.9897   -1.2000    0.0000 C   0  0
   -2.3345   -0.7759    0.0000 C   0  0
   -1.6379   -1.1379    0.0000 C   0  0
   -0.9828   -0.7172    0.0000 C   0  0
   -0.2862   -1.0690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  6  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C03640
HMDB06482
LMSP01060001

> <Synonyms>
Sphingosyl-phosphocholine
D-erythro-sphingosylphosphorylcholine
LMSP01060001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphingosyl-phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
2595

> <Molecular_Formula>
C23H50N2O5P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
465.346284

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   21.4472  -12.3698    0.0000 C   0  0
   22.6696  -13.0702    0.0000 C   0  0
   20.2374  -13.0829    0.0000 C   0  0
   21.4345  -10.9498    0.0000 C   0  0
   23.8987  -12.3570    0.0000 C   0  0
   22.6824  -14.4900    0.0000 C   0  0
   20.2374  -14.4837    0.0000 C   0  0
   19.0212  -12.3888    0.0000 C   0  0
   22.6634  -10.2366    0.0000 C   0  0
   23.9050  -10.9370    0.0000 C   0  0
   25.2421  -12.7899    0.0000 C   0  0
   21.4600  -15.1841    0.0000 C   0  0
   19.0212  -15.1904    0.0000 C   0  0
   17.8177  -13.0829    0.0000 C   0  0
   25.2548  -10.5040    0.0000 C   0  0
   26.0763  -11.6629    0.0000 C   0  0
   17.8177  -14.4837    0.0000 C   0  0  2  0  0  0
   16.6143  -15.1714    0.0000 O   0  0
   15.4109  -15.8590    0.0000 C   0  0  2  0  0  0
   14.2010  -15.1714    0.0000 O   0  0
   15.4109  -17.2471    0.0000 C   0  0  1  0  0  0
   13.0039  -15.8590    0.0000 C   0  0  1  0  0  0
   14.2010  -17.9412    0.0000 C   0  0  2  0  0  0
   16.6143  -17.9412    0.0000 O   0  0
   13.0039  -17.2471    0.0000 C   0  0  2  0  0  0
   11.8197  -15.1714    0.0000 C   0  0
   14.2010  -19.3230    0.0000 O   0  0
   11.8197  -17.9412    0.0000 O   0  0
   10.7563  -16.0629    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
  7 12  1  0
  9 10  1  0
 14 17  1  0
 15 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C03641

> <Synonyms>
Sterol 3-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sterol 3-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2CCC3C(CCC4C5CCCC5CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2596

> <Molecular_Formula>
C23H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.26684

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   11.1621   -6.5181    0.0000 C   0  0  1  0  0  0
   10.4456   -6.9319    0.0000 C   0  0  1  0  0  0
   11.1655   -5.6947    0.0000 C   0  0  1  0  0  0
   12.5889   -6.5216    0.0000 C   0  0
    9.7359   -6.5250    0.0000 C   0  0  1  0  0  0
   10.4352   -7.7829    0.0000 C   0  0
   11.8751   -5.2885    0.0000 C   0  0  2  0  0  0
   10.4421   -5.2919    0.0000 C   0  0
   11.1345   -4.8816    0.0000 C   0  0
   12.5889   -5.6982    0.0000 C   0  0
    9.0332   -6.9388    0.0000 C   0  0  2  0  0  0
    9.7290   -5.7016    0.0000 C   0  0
    9.7393   -8.1581    0.0000 C   0  0
   11.8786   -4.4823    0.0000 C   0  0  1  0  0  0
    9.0332   -7.7518    0.0000 C   0  0  2  0  0  0
    8.3270   -6.5353    0.0000 C   0  0
    9.0263   -6.1395    0.0000 C   0  0
   12.5786   -4.0823    0.0000 C   0  0
   11.1862   -4.0754    0.0000 C   0  0
    8.3270   -8.1615    0.0000 C   0  0
    7.6346   -6.9388    0.0000 C   0  0
   13.2676   -4.4858    0.0000 C   0  0
    7.6346   -7.7518    0.0000 C   0  0  1  0  0  0
   13.9634   -4.0858    0.0000 C   0  0
    6.9380   -8.1477    0.0000 O   0  0
   14.6592   -4.4961    0.0000 N   0  0
   13.9634   -3.2831    0.0000 O   0  0
   14.6523   -5.2988    0.0000 C   0  0
   15.3447   -5.7016    0.0000 C   0  0
   15.3378   -6.5043    0.0000 S   0  0
   15.3378   -7.3070    0.0000 O   0  0
   14.5385   -6.5009    0.0000 O   0  0
   16.1474   -6.4905    0.0000 O   0  0
    6.1125   -8.1458    0.0000 S   0  0
    6.1083   -8.9708    0.0000 O   0  0
    6.1083   -7.3208    0.0000 O   0  0
    5.2875   -8.1417    0.0000 O   0  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
 25 34  1  0
  1  2  1  0
 34 35  2  0
  1  3  1  0
 34 36  1  0
  1  4  1  1
 34 37  2  0
M  END
> <Source_Id>
C03642
HMDB02580
LMST05020003

> <Synonyms>
Taurolithocholate sulfate
 3alpha-Sulfatolithocholyltaurine
 Taurolithocholic acid 3-sulfate
Taurolithocholic acid 3-sulfate
LMST05020003

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Taurolithocholate sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
2597

> <Molecular_Formula>
C26H45NO8S2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.258661

$$$$

  SciTegic01210910582D

 32 31  0  0  0  0            999 V2000
   -0.0483    1.3931    0.0000 C   0  0
   -0.7069    1.8138    0.0000 N   0  0
   -0.0448    0.6483    0.0000 C   0  0
    0.5517    1.8414    0.0000 C   0  0
   -1.5310    1.8241    0.0000 C   0  0
    0.6034    0.2724    0.0000 S   0  0
    0.5517    2.6207    0.0000 O   0  0
    1.1655    1.4276    0.0000 O   0  0
   -1.9103    1.2414    0.0000 C   0  0
   -1.8517    2.5069    0.0000 O   0  0
    1.2966   -0.0241    0.0000 S   0  0
   -2.6897    1.2517    0.0000 C   0  0
    1.8828    0.4103    0.0000 C   0  0
   -3.1103    0.6138    0.0000 C   0  0
    2.5000   -0.0069    0.0000 C   0  0
   -3.8517    0.6138    0.0000 C   0  0
   -2.8345   -0.0517    0.0000 N   0  0
    2.4966   -0.7966    0.0000 N   0  0
    3.2069    0.2379    0.0000 C   0  0
   -4.1345   -0.0793    0.0000 O   0  0
   -4.2517    1.2379    0.0000 O   0  0
    2.0724   -1.5000    0.0000 C   0  0
    3.8207   -0.1966    0.0000 O   0  0
    3.2069    0.9793    0.0000 O   0  0
    1.3241   -1.5000    0.0000 C   0  0
    2.4586   -2.1483    0.0000 O   0  0
    0.9517   -2.1448    0.0000 C   0  0
    0.2069   -2.1517    0.0000 C   0  0
   -0.2241   -2.7552    0.0000 C   0  0
   -0.2103   -1.5379    0.0000 N   0  0
   -0.9586   -2.6000    0.0000 O   0  0
    0.0690   -3.4310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 18 22  1  0
 19 23  1  0
 19 24  2  0
 22 25  1  0
 22 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
M  END
> <Source_Id>
C03646
BIS-GAMMA-GLUTAMYLCYSTINE

> <Synonyms>
Bis-gamma-glutamylcystine
 Oxidized gamma-glutamylcysteine
 Bis-gamma-L-glutamyl-L-cystine
 Oxidized gamma-L-glutamyl-L-cysteine
bis-gamma-glutamylcystine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Bis-gamma-glutamylcystine

> <Canonical_Smiles>
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
2598

> <Molecular_Formula>
C16H26N4O10S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.109038

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   20.2775  -16.5184    0.0000 C   0  0
   19.0675  -17.2201    0.0000 C   0  0
   21.4942  -17.2201    0.0000 O   0  0
   20.2775  -15.1217    0.0000 O   0  0
   17.8573  -16.5184    0.0000 C   0  0
   17.8573  -15.1217    0.0000 C   0  0
   16.6407  -14.4200    0.0000 C   0  0
   16.6407  -13.0168    0.0000 C   0  0
   17.8573  -12.3216    0.0000 O   0  0
   15.4305  -12.3216    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C03647

> <Synonyms>
cis,trans-Hexadienedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis,trans-Hexadienedioate

> <Canonical_Smiles>
OC(=O)\C=C/C=C/C(=O)O

> <MMDid>
2599

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    3.9891  -12.7152    0.0000 C   0  0
    3.9926  -11.8842    0.0000 C   0  0
    4.7064  -13.1290    0.0000 C   0  0  1  0  0  0
    3.2753  -13.1255    0.0000 C   0  0
    4.7133  -11.4704    0.0000 O   0  0
    3.2753  -11.4669    0.0000 C   0  0
    5.4270  -12.7186    0.0000 C   0  0  1  0  0  0
    4.7029  -13.9531    0.0000 O   0  0
    2.5581  -12.7152    0.0000 C   0  0
    3.2788  -13.9497    0.0000 O   0  0
    5.4305  -11.8911    0.0000 C   0  0  1  0  0  0
    2.5581  -11.8842    0.0000 C   0  0
    6.1374  -13.1359    0.0000 O   0  0
    6.1477  -11.4807    0.0000 C   0  0
    1.8408  -11.4738    0.0000 O   0  0
    6.1477  -10.6566    0.0000 C   0  0
    6.8615  -11.8945    0.0000 C   0  0
    6.8615  -10.2428    0.0000 C   0  0
    7.5753  -11.4807    0.0000 C   0  0
    7.5753  -10.6566    0.0000 C   0  0
    8.2891  -10.2462    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  1
 11 14  1  6
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  1  0
  9 12  2  0
 19 20  1  0
M  END
> <Source_Id>
C03648

> <Synonyms>
cis-3,4-Leucopelargonidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3,4-Leucopelargonidin

> <Canonical_Smiles>
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c3ccc(O)cc3

> <MMDid>
2600

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.0274  -14.4499    0.0000 C   0  0  1  0  0  0
   17.4172  -15.1642    0.0000 C   0  0  1  0  0  0
   20.7932  -15.1703    0.0000 C   0  0
   19.0215  -15.7635    0.0000 C   0  0
   19.0274  -13.1364    0.0000 O   0  0
   16.0691  -14.5045    0.0000 C   0  0
   17.4172  -16.4779    0.0000 C   0  0
   20.7932  -16.8340    0.0000 O   0  0
   21.9313  -14.5045    0.0000 O   0  0
   16.0753  -13.1847    0.0000 O   0  0
   14.9310  -15.1642    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  2  0
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
C03652

> <Synonyms>
(2R,3S)-2,3-Dimethylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R,3S)-2,3-Dimethylmalate

> <Canonical_Smiles>
C[C@H](C(=O)O)[C@@](C)(O)C(=O)O

> <MMDid>
2601

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    0.4793    0.1793    0.0000 C   0  0  1  0  0  0
    1.1966   -0.2345    0.0000 C   0  0  1  0  0  0
   -0.2379   -0.2345    0.0000 C   0  0
    0.4793    1.0069    0.0000 O   0  0
    1.9172    0.1793    0.0000 C   0  0
    1.1966   -1.0621    0.0000 O   0  0
   -0.9552    0.1793    0.0000 C   0  0
   -0.2379   -1.0621    0.0000 O   0  0
    2.6345   -0.2345    0.0000 C   0  0
    1.9172    1.0069    0.0000 O   0  0
   -1.6724   -0.2345    0.0000 O   0  0
    3.3517    0.1793    0.0000 O   0  0
   -2.3897    0.1793    0.0000 P   0  0
   -3.1103   -0.2345    0.0000 O   0  0
   -2.3897    1.0069    0.0000 O   0  0
   -2.1759   -0.6207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C03654

> <Synonyms>
(3S,4R)-Ketose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,4R)-Ketose 1-phosphate

> <Canonical_Smiles>
OCC(O)[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
2602

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   17.1996  -15.8170    0.0000 C   0  0
   18.4100  -15.1217    0.0000 C   0  0
   15.9829  -15.1217    0.0000 C   0  0  2  0  0  0
   19.6204  -15.8170    0.0000 C   0  0
   18.4100  -13.7181    0.0000 O   0  0
   14.7726  -15.8170    0.0000 C   0  0
   15.9829  -13.7181    0.0000 N   0  0
   20.8371  -15.1217    0.0000 C   0  0
   22.1174  -15.8933    0.0000 O   0  0
   20.8307  -13.7181    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C03656
LMFA01060173

> <Synonyms>
(S)-5-Amino-3-oxohexanoic acid
 (S)-5-Amino-3-oxohexanoate
LMFA01060173

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-5-Amino-3-oxohexanoic acid

> <Canonical_Smiles>
C[C@H](N)CC(=O)CC(=O)O

> <MMDid>
2603

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   17.2239  -14.0500    0.0000 C   0  0
   17.2239  -15.4471    0.0000 C   0  0
   18.4424  -13.3355    0.0000 C   0  0
   16.0118  -13.3546    0.0000 C   0  0
   18.4488  -16.1552    0.0000 C   0  0
   16.0118  -16.1616    0.0000 C   0  0
   19.6673  -14.0372    0.0000 C   0  0
   18.4361  -11.9448    0.0000 O   0  0
   14.8061  -14.0500    0.0000 C   0  0
   19.6800  -15.4534    0.0000 C   0  0
   18.4488  -17.5395    0.0000 O   0  0
   14.8061  -15.4471    0.0000 C   0  0
   20.8666  -13.3418    0.0000 C   0  0
   22.0660  -14.0309    0.0000 O   0  0
   20.8539  -11.9511    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C03657
DIHYDROXYNAPHTHOATE

> <Synonyms>
1,4-Dihydroxy-2-naphthoate
1,4-dihydroxy-2-naphthoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,4-Dihydroxy-2-naphthoate

> <Canonical_Smiles>
OC(=O)c1cc(O)c2ccccc2c1O

> <MMDid>
2604

> <Molecular_Formula>
C11H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.04226

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   17.4003  -14.2519    0.0000 C   0  0  1  0  0  0
   18.5703  -13.5737    0.0000 C   0  0  1  0  0  0
   17.4003  -15.6209    0.0000 C   0  0  1  0  0  0
   15.8819  -13.4990    0.0000 O   0  0
   19.7588  -14.2519    0.0000 C   0  0  2  0  0  0
   18.5703  -12.2233    0.0000 O   0  0
   18.5703  -16.3117    0.0000 C   0  0  1  0  0  0
   16.2242  -16.2931    0.0000 O   0  0
   15.8633  -11.9432    0.0000 C   0  0
   19.7588  -15.6209    0.0000 C   0  0  1  0  0  0
   20.9288  -13.5674    0.0000 O   0  0
   18.5703  -17.6621    0.0000 O   0  0
   20.9288  -16.2868    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C03659

> <Synonyms>
1-O-Methyl-myo-inositol
 1D-1-O-Methyl-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Methyl-myo-inositol

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
2605

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   18.5858  -15.7977    0.0000 C   0  0  1  0  0  0
   17.4328  -15.1171    0.0000 C   0  0  2  0  0  0
   19.7571  -15.1171    0.0000 C   0  0  2  0  0  0
   18.5858  -17.1347    0.0000 O   0  0
   17.4328  -13.7679    0.0000 C   0  0  2  0  0  0
   16.2738  -15.7794    0.0000 O   0  0
   19.7571  -13.7679    0.0000 C   0  0  1  0  0  0
   20.9038  -15.7794    0.0000 O   0  0
   20.2355  -17.8461    0.0000 C   0  0
   18.5858  -13.0994    0.0000 C   0  0  1  0  0  0
   16.0764  -13.0258    0.0000 O   0  0
   20.9101  -13.0994    0.0000 O   0  0
   18.5858  -11.8386    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C03660

> <Synonyms>
3-O-Methyl-myo-inositol
 1D-3-O-Methyl-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-Methyl-myo-inositol

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
2606

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    4.2428  -10.4706    0.0000 C   0  0  1  0  0  0
    3.5603   -9.9841    0.0000 O   0  0
    3.9909  -11.2338    0.0000 C   0  0  2  0  0  0
    4.8169   -9.8895    0.0000 C   0  0
    2.8992  -10.4568    0.0000 C   0  0  1  0  0  0
    3.1650  -11.2338    0.0000 C   0  0  1  0  0  0
    4.4775  -11.9017    0.0000 O   0  0
    4.6038   -9.0987    0.0000 O   0  0
    2.1223  -10.2084    0.0000 C   0  0
    2.6853  -11.9094    0.0000 O   0  0
    1.6212  -10.8694    0.0000 O   0  0
    4.8731  -11.0030    0.0000 O   0  0
    5.8326  -12.0532    0.0000 C   0  0  2  0  0  0
    5.2626  -12.6412    0.0000 O   0  0
    6.4909  -11.5770    0.0000 O   0  0
    6.1025  -12.8302    0.0000 C   0  0  2  0  0  0
    5.0487  -11.8047    0.0000 C   0  0
    4.5484  -13.0469    0.0000 C   0  0  1  0  0  0
    7.1768  -12.0670    0.0000 C   0  0  1  0  0  0
    6.9250  -12.8302    0.0000 C   0  0  1  0  0  0
    5.6228  -13.5058    0.0000 O   0  0
    3.8307  -12.6412    0.0000 O   0  0
    4.5484  -13.8659    0.0000 C   0  0  1  0  0  0
    7.7510  -11.4791    0.0000 C   0  0
    7.4081  -13.5024    0.0000 O   0  0
    3.1199  -13.0469    0.0000 C   0  0  2  0  0  0
    3.8307  -14.2828    0.0000 C   0  0  2  0  0  0
    5.2626  -14.2828    0.0000 O   0  0
    8.5031  -11.8220    0.0000 O   0  0
    2.4168  -12.6412    0.0000 C   0  0
    3.1199  -13.8659    0.0000 C   0  0  2  0  0  0
    3.8307  -15.1019    0.0000 O   0  0
    1.7867  -13.1697    0.0000 O   0  0
    2.4168  -14.2828    0.0000 O   0  0
  9 11  1  0
  5  6  1  0
  1 12  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  1
  6 10  1  6
 13 14  1  6
 13 15  1  0
 13 16  1  0
 13 17  1  1
 18 14  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 12  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  6
 20 25  1  1
 22 26  1  0
 23 27  1  0
 23 28  1  6
 24 29  1  0
 26 30  1  1
 26 31  1  0
 27 32  1  1
 30 33  1  0
 31 34  1  6
 19 20  1  0
 27 31  1  0
M  END
> <Source_Id>
C03661

> <Synonyms>
1F-beta-D-Fructosylsucrose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1F-beta-D-Fructosylsucrose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2607

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   20.2762  -14.4436    0.0000 C   0  0
   19.0668  -15.1283    0.0000 C   0  0
   20.2826  -13.0615    0.0000 C   0  0
   21.4792  -15.1411    0.0000 C   0  0
   17.8381  -14.4245    0.0000 O   0  0
   19.0412  -16.5938    0.0000 C   0  0
   21.4792  -12.3576    0.0000 C   0  0
   19.0731  -12.3639    0.0000 O   0  0
   22.6886  -14.4564    0.0000 C   0  0
   16.6160  -15.1411    0.0000 C   0  0
   17.8446  -17.2527    0.0000 C   0  0
   22.6886  -13.0615    0.0000 C   0  0
   21.4792  -10.9690    0.0000 O   0  0
   23.8916  -15.1603    0.0000 O   0  0
   16.6160  -16.5489    0.0000 C   0  0
   15.3938  -14.4436    0.0000 C   0  0
   17.8446  -18.6479    0.0000 O   0  0
   23.8916  -12.3639    0.0000 O   0  0
   15.3938  -17.2592    0.0000 C   0  0
   14.1907  -15.1411    0.0000 C   0  0
   14.1907  -16.5489    0.0000 C   0  0
   12.9814  -14.4436    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 15 19  1  0
 16 20  2  0
 19 21  2  0
 20 22  1  0
  9 12  1  0
 11 15  1  0
 20 21  1  0
M  END
> <Source_Id>
C03662

> <Synonyms>
2'-Hydroxypseudobaptigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxypseudobaptigenin

> <Canonical_Smiles>
Oc1ccc2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3O

> <MMDid>
2608

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.7803  -13.7336    0.0000 C   0  0
   16.5708  -14.4248    0.0000 C   0  0
   18.9958  -14.4248    0.0000 C   0  0
   17.7738  -12.3387    0.0000 C   0  0
   16.5708  -15.8324    0.0000 C   0  0
   18.9958  -15.8324    0.0000 C   0  0
   16.5645  -11.6477    0.0000 O   0  0
   17.7803  -16.5491    0.0000 C   0  0
   20.1961  -13.7268    0.0000 O   0  0
   18.9856  -11.6317    0.0000 C   0  0
   17.7787  -17.9462    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C03663

> <Synonyms>
2',4'-Dihydroxyacetophenone
 2,4-Dihydroxyacetophenone
 Resacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',4'-Dihydroxyacetophenone

> <Canonical_Smiles>
CC(=O)c1ccc(O)cc1O

> <MMDid>
2609

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.3000   -0.1138    0.0000 C   0  0
    0.3586   -0.4862    0.0000 C   0  0
   -0.9483   -0.4862    0.0000 C   0  0
   -0.3000    0.6379    0.0000 O   0  0
    0.3586   -1.2448    0.0000 C   0  0
    1.0000   -0.1103    0.0000 Cl  0  0
   -0.9483   -1.2448    0.0000 C   0  0
    0.3483    1.0138    0.0000 C   0  0
   -0.3000   -1.6276    0.0000 C   0  0
    0.3448    1.7655    0.0000 C   0  0
   -0.3000   -2.3793    0.0000 Cl  0  0
    0.9931    2.1414    0.0000 O   0  0
   -0.3069    2.1379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
  7  9  1  0
M  END
> <Source_Id>
C03664
CPD-9009

> <Synonyms>
2,4-Dichlorophenoxyacetate
 2,4-Dichlorophenoxyacetic acid
 2,4-D
2,4-dichlorophenoxyacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4-Dichlorophenoxyacetate

> <Canonical_Smiles>
OC(=O)COc1ccc(Cl)cc1Cl

> <MMDid>
2610

> <Molecular_Formula>
C8H6Cl2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.96940042

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.0438  -14.4962    0.0000 C   0  0
   19.1629  -15.1450    0.0000 C   0  0
   16.8413  -13.1828    0.0000 C   0  0
   16.9245  -15.5678    0.0000 C   0  0
   18.8079  -13.3592    0.0000 N   0  0
   19.1571  -16.5130    0.0000 O   0  0
   20.2822  -14.4962    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
M  END
> <Source_Id>
C03665
HMDB01906
DB02952

> <Synonyms>
2-Amino-2-methylpropanoate
 2-Aminoisobutyric acid
2-Aminoisobutyric acid
Alpha-Aminoisobutyric Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-Amino-2-methylpropanoate

> <Canonical_Smiles>
CC(C)(N)C(=O)O

> <MMDid>
2611

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.6229  -14.4067    0.0000 C   0  0
   18.4133  -15.1015    0.0000 C   0  0
   20.8326  -15.1015    0.0000 C   0  0
   19.6229  -13.0039    0.0000 C   0  0
   18.4133  -16.5041    0.0000 C   0  0
   20.8326  -16.6441    0.0000 O   0  0
   22.0422  -14.4001    0.0000 O   0  0
   20.8389  -12.3091    0.0000 O   0  0
   18.4069  -12.3091    0.0000 O   0  0
   17.1973  -17.2054    0.0000 C   0  0
   15.9877  -16.5041    0.0000 C   0  0
   15.9942  -15.1015    0.0000 O   0  0
   14.7780  -17.2054    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C03666

> <Synonyms>
2-Carboxy-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Carboxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C=C(C(=O)O)C(=O)O

> <MMDid>
2612

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   19.0115  -13.7056    0.0000 C   0  0
   17.8065  -14.4041    0.0000 C   0  0
   20.2356  -14.4041    0.0000 C   0  0
   19.0115  -12.3148    0.0000 C   0  0
   17.8065  -15.8141    0.0000 C   0  0
   20.2356  -15.8141    0.0000 C   0  0
   20.2165  -11.6098    0.0000 O   0  0
   17.8002  -11.6161    0.0000 O   0  0
   19.0115  -16.5256    0.0000 O   0  0
   16.5952  -16.5065    0.0000 C   0  0
   21.4469  -16.5065    0.0000 O   0  0
   15.2502  -15.5913    0.0000 O   0  0
   16.5887  -17.8972    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 10 13  2  0
  6  9  1  0
M  END
> <Source_Id>
C03671
CPD-184

> <Synonyms>
2-Pyrone-4,6-dicarboxylate
2-pyrone-4,6-dicarboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Pyrone-4,6-dicarboxylate

> <Canonical_Smiles>
OC(=O)C1=CC(=CC(=O)O1)C(=O)O

> <MMDid>
2613

> <Molecular_Formula>
C7H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.00079

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   20.5356  -15.3474    0.0000 C   0  0
   21.9265  -15.3474    0.0000 C   0  0
   19.8368  -14.1360    0.0000 C   0  0
   19.8368  -16.6925    0.0000 O   0  0
   22.6187  -16.6288    0.0000 O   0  0
   22.6251  -14.1360    0.0000 O   0  0
   18.4459  -14.1360    0.0000 C   0  0
   17.7473  -15.4303    0.0000 C   0  0
   17.7473  -12.9181    0.0000 C   0  0
   16.3498  -15.3666    0.0000 C   0  0
   16.3370  -12.9310    0.0000 C   0  0
   15.6320  -14.1552    0.0000 C   0  0
   14.2412  -14.1615    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 11 12  2  0
M  END
> <Source_Id>
C03672
HMDB00755
CPD-6977
CPD-2222
3-4-HYDROXYPHENYLLACTATE

> <Synonyms>
3-(4-Hydroxyphenyl)lactate
 4-Hydroxyphenyllactate
 p-Hydroxyphenyllactate
 2-Hydroxy-3-(4-hydroxyphenyl)propanoate
Hydroxyphenyllactic acid
R(+)-4-hydroxyphenyllactate
(R)-3-(4-hydroxyphenyl)lactate
3-(4-hydroxyphenyl)lactate

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(4-Hydroxyphenyl)lactate

> <Canonical_Smiles>
OC(Cc1ccc(O)cc1)C(=O)O

> <MMDid>
2614

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    3.9517    1.1483    0.0000 N   0  0
    3.2207    1.3862    0.0000 C   0  0
    3.4621   -0.1345    0.0000 C   0  0  2  0  0  0
    4.3966    1.7690    0.0000 C   0  0
    3.2241    2.1517    0.0000 C   0  0
    2.5517    1.0000    0.0000 N   0  0
    2.7793    0.3621    0.0000 O   0  0
    3.2000   -0.9345    0.0000 C   0  0  1  0  0  0
    3.9552    2.3793    0.0000 N   0  0
    2.5586    2.5448    0.0000 C   0  0
    1.8793    1.4310    0.0000 C   0  0
    2.1000   -0.1345    0.0000 C   0  0  1  0  0  0
    2.3586   -0.9345    0.0000 C   0  0  1  0  0  0
    3.6966   -1.6207    0.0000 O   0  0
    1.8897    2.1586    0.0000 N   0  0
    2.5655    3.3069    0.0000 N   0  0
    1.2966    0.1241    0.0000 C   0  0
    1.8655   -1.6207    0.0000 O   0  0
    0.6724   -0.4414    0.0000 O   0  0
   -0.0931   -0.4414    0.0000 P   0  0
   -0.8586   -0.4414    0.0000 O   0  0
   -0.0931    0.3241    0.0000 O   0  0
   -0.0931   -1.2069    0.0000 O   0  0
   -1.7103   -0.4276    0.0000 P   0  0
   -2.5448   -0.4276    0.0000 O   0  0
   -1.6965    0.3793    0.0000 O   0  0
   -1.7207   -1.2276    0.0000 O   0  0
   -3.3000    0.0069    0.0000 C   0  0
   -4.0517   -0.4276    0.0000 C   0  0
   -4.0517   -1.2931    0.0000 O   0  0
   -4.8035    0.0069    0.0000 C   0  0
   -4.0621   -2.1034    0.0000 P   0  0
   -5.5552   -0.4276    0.0000 O   0  0
   -4.8035    0.8759    0.0000 O   0  0
   -4.9000   -2.1000    0.0000 O   0  0
   -3.2138   -2.1172    0.0000 O   0  0
   -4.0724   -2.9035    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
 32 37  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03673

> <Synonyms>
3-(ADP)-2-phosphoglycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(ADP)-2-phosphoglycerate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OCC(OP(=O)(O)O)C(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
2615

> <Molecular_Formula>
C13H20N5O16P3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.011796

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   18.3794  -14.0571    0.0000 C   0  0
   18.3794  -15.4603    0.0000 C   0  0
   19.5896  -13.3554    0.0000 C   0  0
   17.1692  -13.2154    0.0000 O   0  0
   17.1692  -16.1555    0.0000 C   0  0
   20.8061  -14.0571    0.0000 C   0  0
   15.9527  -15.4603    0.0000 C   0  0
   20.7997  -15.7340    0.0000 O   0  0
   22.0163  -13.3554    0.0000 O   0  0
   14.7425  -16.1620    0.0000 O   0  0
   15.9592  -14.1271    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C03676

> <Synonyms>
3-Hydroxy-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C(=C\C(=O)O)/O

> <MMDid>
2616

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    8.5667   -7.7125    0.0000 C   0  0  2  0  0  0
    9.2742   -6.4920    0.0000 C   0  0
    8.5736   -6.0830    0.0000 C   0  0
    7.8619   -7.2979    0.0000 C   0  0
    7.8689   -6.4851    0.0000 C   0  0
    7.1590   -7.7067    0.0000 N   0  0
    6.4550   -7.2858    0.0000 C   0  0
    6.4660   -6.4754    0.0000 C   0  0
    5.7717   -6.0648    0.0000 C   0  0
    5.0665   -6.4564    0.0000 C   0  0
    5.0556   -7.2668    0.0000 C   0  0
    5.7498   -7.6858    0.0000 C   0  0
    8.5625   -8.5417    0.0000 C   0  0
    9.2790   -8.9578    0.0000 C   0  0  2  0  0  0
    9.2749   -9.7869    0.0000 C   0  0
    9.9998   -8.5489    0.0000 C   0  0
   10.7121   -8.9650    0.0000 C   0  0
    8.5542  -10.2000    0.0000 C   0  0
    9.9914  -10.2072    0.0000 C   0  0
    9.9873  -11.0364    0.0000 O   0  0
    8.5500  -11.0291    0.0000 O   0  0
    7.8376   -9.7797    0.0000 O   0  0
   10.0039   -7.7197    0.0000 C   0  0
   10.7080   -9.7941    0.0000 C   0  0
    9.2874   -7.2995    0.0000 N   0  3
    7.8293  -11.4380    0.0000 C   0  0
 11 12  2  0
 12  7  1  0
  1 13  1  1
  4  5  2  0
 13 14  1  0
  1 25  1  0
 14 15  1  1
 25  2  1  0
 14 16  1  0
  7  6  1  0
 16 17  2  0
  6  4  1  0
 15 18  1  0
  5  8  1  0
 15 19  2  0
  5  3  1  0
 19 20  1  0
  2  3  1  0
 18 21  1  0
 18 22  2  0
  1  4  1  0
 16 23  1  0
  7  8  2  0
  8  9  1  0
 17 24  1  0
  9 10  2  0
 23 25  2  0
 10 11  1  0
 21 26  1  0
M  CHG  1  25   1
M  END
> <Source_Id>
C03677

> <Synonyms>
4,21-Dehydrogeissoschizine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,21-Dehydrogeissoschizine

> <Canonical_Smiles>
COC(=O)\C(=C/O)\[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C/C/1=C/C

> <MMDid>
2617

> <Molecular_Formula>
C21H23N2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
351.171417

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   17.7899  -15.1402    0.0000 C   0  0
   19.0073  -15.8359    0.0000 C   0  0
   16.5789  -15.8359    0.0000 C   0  0
   17.7899  -13.7361    0.0000 O   0  0
   20.2183  -15.1402    0.0000 C   0  0
   15.3679  -15.1402    0.0000 N   0  0
   21.4293  -15.8422    0.0000 O   0  0
   20.2119  -13.7361    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source_Id>
C03678
D00174

> <Synonyms>
4-Amino-3-hydroxybutanoate
 4-Amino-3-hydroxybutanoic acid
 gamma-Amino-beta-hydroxybutyric acid
 GABOB
gamma-Amino-beta-hydroxybutyric acid (JAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Amino-3-hydroxybutanoate

> <Canonical_Smiles>
NCC(O)CC(=O)O

> <MMDid>
2618

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.8347  -14.0657    0.0000 C   0  0
   16.6303  -14.7641    0.0000 C   0  0
   19.0586  -14.7641    0.0000 C   0  0
   17.8347  -12.6690    0.0000 C   0  0
   16.6303  -16.1673    0.0000 C   0  0
   19.0586  -16.1673    0.0000 C   0  0
   19.0393  -11.9706    0.0000 C   0  0
   17.8347  -16.8849    0.0000 C   0  0
   20.2438  -11.2723    0.0000 N   0  0
   17.8347  -18.2750    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  3  0
  8 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C03679
4-CHLOROPHENYLACETONITRILE

> <Synonyms>
4-Chlorophenylacetonitrile
 4-Chlorobenzyl cyanide
4-chlorophenylacetonitrile

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Chlorophenylacetonitrile

> <Canonical_Smiles>
Clc1ccc(CC#N)cc1

> <MMDid>
2619

> <Molecular_Formula>
C8H6ClN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.01887671

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.2652  -14.4740    0.0000 C   0  0
   16.1297  -15.1263    0.0000 C   0  0
   17.2652  -13.1574    0.0000 N   0  0
   18.4007  -15.1263    0.0000 C   0  0
   14.9943  -14.4740    0.0000 N   0  0
   16.1237  -16.5831    0.0000 O   0  0
   14.9943  -13.1574    0.0000 C   0  0
   19.5422  -14.4740    0.0000 C   0  0
   20.6777  -15.1263    0.0000 C   0  0
   20.6777  -16.5831    0.0000 O   0  0
   21.8133  -14.4740    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5  7  2  0
M  END
> <Source_Id>
C03680
4-IMIDAZOLONE-5-PROPIONATE

> <Synonyms>
4-Imidazolone-5-propanoate
 4-Imidazolone-5-propionic acid
 4,5-Dihydro-4-oxo-5-imidazolepropanoate
4-imidazolone-5-propionate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Imidazolone-5-propanoate

> <Canonical_Smiles>
OC(=O)CCC1NC=NC1=O

> <MMDid>
2620

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.3369  -15.1379    0.0000 C   0  0  1  0  0  0
   19.5286  -15.8271    0.0000 C   0  0  2  0  0  0
   17.1512  -15.8332    0.0000 C   0  0  2  0  0  0
   18.3244  -13.7599    0.0000 C   0  0
   20.7268  -15.1255    0.0000 C   0  0  1  0  0  0
   19.5349  -17.2051    0.0000 C   0  0
   17.1512  -17.1988    0.0000 C   0  0  1  0  0  0
   15.9654  -15.1567    0.0000 C   0  0
   17.1388  -14.3461    0.0000 C   0  0
   19.5225  -13.0583    0.0000 C   0  0
   20.7330  -13.7474    0.0000 C   0  0  2  0  0  0
   23.1230  -15.1379    0.0000 C   0  0
   18.3430  -17.8880    0.0000 C   0  0
   15.9654  -17.8880    0.0000 C   0  0
   14.7985  -15.8332    0.0000 C   0  0
   21.9249  -13.0583    0.0000 C   0  0  2  0  0  0
   20.6975  -12.3755    0.0000 C   0  0
   23.1230  -13.7537    0.0000 C   0  0
   14.7985  -17.1988    0.0000 C   0  0
   21.8797  -11.7051    0.0000 C   0  0
   13.6251  -17.8694    0.0000 O   0  0
   23.0591  -11.0534    0.0000 C   0  0
   20.7188  -11.0161    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  2  0
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C03681
HMDB03759

> <Synonyms>
5alpha-Pregnane-3,20-dione
5a-Pregnane-3,20-dione

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2621

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.2921  -15.1004    0.0000 C   0  0
   20.4714  -14.4168    0.0000 C   0  0
   18.1066  -14.4168    0.0000 C   0  0
   21.6508  -15.1004    0.0000 C   0  0
   20.4714  -13.0556    0.0000 O   0  0
   16.9273  -15.1004    0.0000 C   0  0
   22.8363  -14.4168    0.0000 C   0  0
   15.4876  -14.3468    0.0000 N   0  0
   24.0156  -15.1068    0.0000 O   0  0
   22.8301  -13.0556    0.0000 O   0  0
   14.3020  -15.1004    0.0000 C   0  0
   14.3020  -16.6078    0.0000 C   0  0
   13.1227  -14.4168    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C03682
3-OXO-6-ACETAMIDOHEXANOATE

> <Synonyms>
6-Acetamido-3-oxohexanoate
3-oxo-6-acetamidohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Acetamido-3-oxohexanoate

> <Canonical_Smiles>
CC(=O)NCCCC(=O)CC(=O)O

> <MMDid>
2622

> <Molecular_Formula>
C8H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.084459

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   18.9729  -15.1256    0.0000 C   0  0
   17.8249  -15.8095    0.0000 C   0  0
   20.1391  -15.7852    0.0000 C   0  0
   18.9760  -13.8678    0.0000 O   0  0
   15.5289  -15.8339    0.0000 C   0  0  1  0  0  0
   17.8371  -17.1407    0.0000 C   0  0
   21.2931  -15.0889    0.0000 C   0  0
   20.1574  -17.1223    0.0000 C   0  0
   20.1025  -13.0924    0.0000 C   0  0
   15.5411  -17.1652    0.0000 C   0  0  1  0  0  0
   13.2331  -15.7883    0.0000 C   0  0
   16.6953  -17.8184    0.0000 O   0  0
   19.0033  -17.7940    0.0000 C   0  0
   21.2871  -13.7456    0.0000 C   0  0
   22.4533  -15.7424    0.0000 O   0  0
   21.3176  -17.7757    0.0000 O   0  0
   20.1147  -11.7489    0.0000 C   0  0
   14.3933  -17.8368    0.0000 O   0  0
   13.2453  -17.1834    0.0000 C   0  0
   22.3833  -13.0435    0.0000 C   0  0
   21.2320  -11.0284    0.0000 C   0  0
   22.4349  -11.6818    0.0000 C   0  0
   23.5435  -13.6845    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  1  1
 11 19  2  0
 14 20  1  0
 17 21  2  0
 20 22  2  0
 20 23  1  0
  8 13  2  0
  9 14  2  0
 10 12  1  0
 18 19  1  0
 21 22  1  0
M  END
> <Source_Id>
C03683
LMPK10000002

> <Synonyms>
6-Demethylsterigmatocystin
LMPK10000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Demethylsterigmatocystin

> <Canonical_Smiles>
Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12

> <MMDid>
2623

> <Molecular_Formula>
C17H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.04774

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -0.6345    0.6621    0.0000 C   0  0
   -0.6345   -0.1690    0.0000 C   0  0
    0.0828    1.0793    0.0000 N   0  0
   -1.3517    1.0690    0.0000 N   0  0
    0.0897   -0.5862    0.0000 N   0  0
   -1.3517   -0.5897    0.0000 C   0  0
    0.8069    0.6655    0.0000 C   0  0
   -2.0655    0.6621    0.0000 C   0  0
    0.8103   -0.1759    0.0000 C   0  0
   -2.0655   -0.1690    0.0000 N   0  0
   -1.3552   -1.4103    0.0000 O   0  0
   -2.7793    1.0690    0.0000 N   0  0
    1.5241   -0.5862    0.0000 C   0  0
    2.2345   -0.1759    0.0000 C   0  0
    1.5241   -1.4069    0.0000 O   0  0
    2.9414   -0.5862    0.0000 C   0  0
    2.2345    0.6448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C03684
HMDB01195

> <Synonyms>
6-Pyruvoyltetrahydropterin
 6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin
 6-Pyruvoyl-5,6,7,8-tetrahydropterin
Dyspropterin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Pyruvoyltetrahydropterin

> <Canonical_Smiles>
CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N

> <MMDid>
2624

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   -0.1276    2.3897    0.0000 N   0  0
   -0.3862    1.3069    0.0000 C   0  0  2  0  0  0
   -1.2138    2.3897    0.0000 C   0  0
   -0.1241    3.0172    0.0000 C   0  0
   -0.9000    1.6793    0.0000 O   0  0
   -0.5724    0.7207    0.0000 C   0  0  1  0  0  0
   -1.2138    3.0172    0.0000 C   0  0
   -1.7621    2.0690    0.0000 N   0  0
   -0.6690    3.3345    0.0000 N   0  0
   -1.4069    1.3172    0.0000 C   0  0  1  0  0  0
   -1.2103    0.7207    0.0000 C   0  0  1  0  0  0
   -0.2069    0.2172    0.0000 O   0  0
   -1.7621    3.3276    0.0000 C   0  0
   -2.3000    2.3897    0.0000 C   0  0
   -1.9897    1.5000    0.0000 C   0  0
   -1.5276    0.2759    0.0000 O   0  0
   -2.3000    3.0172    0.0000 N   0  0
   -1.7621    3.9517    0.0000 N   0  0
   -2.8414    1.0966    0.0000 O   0  0
   -2.1897    0.2793    0.0000 P   0  0
   -3.8345    1.0862    0.0000 P   0  0
   -2.1414    0.8724    0.0000 O   0  0
   -2.8000    0.2655    0.0000 O   0  0
   -2.1966   -0.3448    0.0000 O   0  0
   -3.8345   -0.2310    0.0000 O   0  0
   -3.8310    1.7138    0.0000 O   0  0
   -4.4586    1.0966    0.0000 O   0  0
   -3.8310   -1.5000    0.0000 P   0  0
   -3.1828   -1.4897    0.0000 O   0  0
   -3.8414   -2.2379    0.0000 O   0  0
   -4.4552   -1.4897    0.0000 O   0  0
   -2.6448   -1.1793    0.0000 C   0  0
   -2.1069   -1.4897    0.0000 C   0  0
   -1.3448   -1.1724    0.0000 C   0  0
   -2.1207   -2.0448    0.0000 C   0  0
   -2.1207   -0.7966    0.0000 C   0  0
   -0.8069   -1.4828    0.0000 C   0  0
   -1.3448   -0.5483    0.0000 O   0  0
   -0.2690   -1.1724    0.0000 N   0  0
   -0.8069   -2.1069    0.0000 O   0  0
    0.2724   -1.4828    0.0000 C   0  0
    0.8103   -1.1724    0.0000 C   0  0
    1.3483   -1.4828    0.0000 C   0  0
    1.8897   -1.1724    0.0000 N   0  0
    1.3483   -2.1034    0.0000 O   0  0
    2.4276   -1.4828    0.0000 C   0  0
    2.9655   -1.1724    0.0000 C   0  0
    3.5034   -1.4828    0.0000 S   0  0
    4.0414   -1.1690    0.0000 C   0  0
    4.5828   -1.4828    0.0000 C   0  0
    4.0310   -0.5138    0.0000 O   0  0
    5.1207   -1.1690    0.0000 C   0  0
    5.6586   -1.4828    0.0000 C   0  0
    5.1207   -0.5483    0.0000 O   0  0
    6.2000   -1.1690    0.0000 C   0  0
    6.7379   -1.4828    0.0000 C   0  0
    7.2759   -1.1690    0.0000 C   0  0
    7.8172   -1.4828    0.0000 C   0  0
    7.2759   -0.5483    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C03685

> <Synonyms>
7-Methyl-3-oxooctanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methyl-3-oxooctanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2625

> <Molecular_Formula>
C30H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.214595

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   16.6605  -14.4156    0.0000 C   0  0
   17.3379  -14.0086    0.0000 C   0  0
   16.6674  -15.2008    0.0000 C   0  0
   15.3014  -14.4294    0.0000 C   0  0  1  0  0  0
   18.0299  -14.3984    0.0000 C   0  0
   17.3835  -13.2650    0.0000 O   0  0
   17.3552  -15.5905    0.0000 C   0  0
   15.9892  -15.6043    0.0000 O   0  0
   15.3083  -15.2152    0.0000 C   0  0  1  0  0  0
   13.9424  -14.4432    0.0000 C   0  0
   18.0402  -15.1904    0.0000 C   0  0
   18.7108  -13.9879    0.0000 C   0  0
   18.0051  -12.8061    0.0000 C   0  0
   14.6309  -15.6147    0.0000 O   0  0
   13.9492  -15.2290    0.0000 C   0  0
   18.7246  -15.5802    0.0000 O   0  0
   18.7073  -13.1960    0.0000 C   0  0
   19.3993  -14.3736    0.0000 O   0  0
   18.0120  -12.0142    0.0000 C   0  0
   18.7315  -16.3618    0.0000 C   0  0
   19.3993  -12.7751    0.0000 C   0  0
   18.6797  -11.5865    0.0000 C   0  0
   19.3848  -11.9721    0.0000 C   0  0
   20.0836  -13.1573    0.0000 O   0  0
   20.7568  -12.7561    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  1
 10 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  2  0
 21 23  2  0
 21 24  1  0
  7 11  2  0
  8  9  1  0
 13 17  2  0
 14 15  1  0
 22 23  1  0
 24 25  1  0
M  END
> <Source_Id>
C03686
LMPK10000003

> <Synonyms>
8-O-Methylsterigmatocystin
 O-Methylsterigmatocystin
LMPK10000003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-O-Methylsterigmatocystin

> <Canonical_Smiles>
COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12

> <MMDid>
2626

> <Molecular_Formula>
C19H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.07904

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
   -0.7793   -1.0793    0.0000 C   0  0
   -1.4379   -0.7034    0.0000 C   0  0
   -0.1310   -0.7034    0.0000 C   0  0
   -0.7793   -1.8379    0.0000 C   0  0
   -1.4414    0.0448    0.0000 C   0  0
   -2.0897   -1.0793    0.0000 C   0  0
    0.5172   -1.0759    0.0000 O   0  0
   -0.1379    0.0483    0.0000 O   0  0
   -1.4379   -2.2207    0.0000 C   0  0
   -0.7897    0.4207    0.0000 O   0  0
   -2.0931    0.4172    0.0000 O   0  0
   -2.0897   -1.8379    0.0000 C   0  0
    1.1655   -0.7000    0.0000 C   0  0
   -0.4138    1.0690    0.0000 C   0  0
    1.8138   -1.0759    0.0000 C   0  0
   -0.7862    1.7172    0.0000 C   0  0
    2.4655   -0.7000    0.0000 C   0  0
    1.8138   -1.8241    0.0000 C   0  0
   -0.4103    2.3655    0.0000 C   0  0
   -1.5379    1.7207    0.0000 C   0  0
    3.1138   -1.0759    0.0000 C   0  0
    1.1655   -2.2000    0.0000 C   0  0
   -0.7828    3.0172    0.0000 C   0  0
   -1.9138    1.0724    0.0000 C   0  0
    3.7621   -0.7000    0.0000 C   0  0
   -0.4034    3.6655    0.0000 C   0  0
    4.4138   -1.0759    0.0000 C   0  0
   -0.7759    4.3172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
  9 12  2  0
M  END
> <Source_Id>
C03690
BIS2-ETHYLHEXYLPHTHALATE

> <Synonyms>
Bis(2-ethylhexyl)phthalate
 Dioctyl phthalate
bis(2-ethylhexyl)phthalate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Bis(2-ethylhexyl)phthalate

> <Canonical_Smiles>
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC

> <MMDid>
2627

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910582D

 42 44  0  0  1  0            999 V2000
   15.6017  -14.7193    0.0000 C   0  0  2  0  0  0
   14.4467  -14.0505    0.0000 O   0  0
   15.6017  -16.0483    0.0000 C   0  0
   17.7212  -16.3121    0.0000 O   0  0
   16.7432  -14.0505    0.0000 C   0  0
   13.2935  -14.7193    0.0000 C   0  0  2  0  0  0
   14.4467  -16.7344    0.0000 C   0  0  1  0  0  0
   19.0574  -16.3121    0.0000 P   0  0
   16.7372  -12.7274    0.0000 O   0  0
   17.8852  -14.7193    0.0000 O   0  0
   13.2935  -16.0483    0.0000 C   0  0  1  0  0  0
   14.4526  -18.0519    0.0000 O   0  0
   20.3749  -16.3121    0.0000 O   0  0
   19.0574  -17.6367    0.0000 O   0  0
   19.0574  -14.9820    0.0000 O   0  0
   21.7053  -16.3121    0.0000 C   0  0
   22.9645  -16.7053    0.0000 C   0  0  1  0  0  0
   24.0367  -15.9250    0.0000 O   0  0
   23.3866  -17.9647    0.0000 C   0  0  2  0  0  0
   25.1261  -16.7227    0.0000 C   0  0  2  0  0  0
   24.7344  -17.9647    0.0000 C   0  0  2  0  0  0
   22.6250  -18.9726    0.0000 O   0  0
   25.9704  -14.5017    0.0000 N   0  0
   25.5133  -18.9609    0.0000 O   0  0
   24.8098  -13.8285    0.0000 C   0  0
   27.1298  -13.8518    0.0000 C   0  0
   24.7458  -12.4983    0.0000 N   0  0
   23.6680  -14.4841    0.0000 O   0  0
   27.1298  -12.5041    0.0000 C   0  0
   25.9762  -11.8307    0.0000 C   0  0
   25.9762  -10.5062    0.0000 N   0  0
   12.0815  -13.9986    0.0000 C   0  0  1  0  0  0
   12.0864  -12.6066    0.0000 C   0  0  1  0  0  0
   10.8834  -11.9066    0.0000 C   0  0
   10.8182  -10.5146    0.0000 O   0  0
   12.0785  -16.7392    0.0000 N   0  0
   13.2846  -11.9149    0.0000 O   0  0
   10.8661  -14.6871    0.0000 O   0  0
   12.0782  -18.1322    0.0000 C   0  0
   13.2846  -18.8282    0.0000 O   0  0
   10.8728  -18.8282    0.0000 C   0  0
    9.6383  -18.1155    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  6  2  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  6
  8 13  1  0
  8 14  1  0
  8 15  2  0
 13 16  1  0
 17 16  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  6
 23 25  1  0
 23 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  2  0
 27 30  2  0
 30 31  1  0
  7 11  1  0
 20 21  1  0
 29 30  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  1
 33 37  1  1
 32 38  1  6
 36 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
M  END
> <Source_Id>
C03691

> <Synonyms>
CMP-N-glycoloylneuraminate
 CMP-N-glycolylneuraminate
 CMP-NeuNGc

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CMP-N-glycoloylneuraminate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O[C@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)[C@H]2O

> <MMDid>
2628

> <Molecular_Formula>
C20H31N4O17P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.142188

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   22.7668  -13.3506    0.0000 P   0  0
   21.3697  -13.3569    0.0000 O   0  0
   24.1702  -13.3506    0.0000 O   0  0
   22.7668  -11.9535    0.0000 O   0  0
   22.7668  -14.7540    0.0000 O   0  0
   20.1530  -14.0522    0.0000 C   0  0  1  0  0  0
   20.1530  -15.4556    0.0000 C   0  0  2  0  0  0
   18.9363  -13.3569    0.0000 O   0  0
   18.9363  -16.1574    0.0000 C   0  0  2  0  0  0
   21.3697  -16.1574    0.0000 O   0  0
   17.7196  -14.0522    0.0000 C   0  0  1  0  0  0
   17.7196  -15.4556    0.0000 C   0  0  1  0  0  0
   18.9363  -17.5545    0.0000 O   0  0
   16.5221  -13.3569    0.0000 C   0  0
   16.5921  -16.1574    0.0000 O   0  0
   15.4406  -14.2518    0.0000 O   0  0
   14.0371  -14.2518    0.0000 P   0  0
   12.6401  -14.2583    0.0000 O   0  0
   14.0371  -12.8547    0.0000 O   0  0
   14.0435  -15.6552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
  9 13  1  1
 11 14  1  1
 12 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 11 12  1  0
M  END
> <Source_Id>
C03693

> <Synonyms>
D-Mannose 1,6-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mannose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
2629

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   18.4246  -15.5863    0.0000 C   0  0  2  0  0  0
   19.5544  -16.2388    0.0000 N   0  0
   18.4246  -14.2691    0.0000 C   0  0
   17.2887  -16.2388    0.0000 C   0  0
   20.6964  -15.5863    0.0000 C   0  0
   20.6964  -14.2691    0.0000 N   0  0
   17.5002  -13.3385    0.0000 O   0  0
   16.1527  -15.5803    0.0000 C   0  0
   21.8323  -16.2388    0.0000 O   0  0
   16.1589  -14.2691    0.0000 O   0  0
   15.0108  -16.2388    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  5  6  1  0
M  END
> <Source_Id>
C03703

> <Synonyms>
L-5-Carboxymethylhydantoin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-5-Carboxymethylhydantoin

> <Canonical_Smiles>
OC(=O)C[C@@H]1NC(=O)NC1=O

> <MMDid>
2630

> <Molecular_Formula>
C5H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.032758

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   24.1737  -19.6132    0.0000 C   0  0  1  0  0  0
   24.1737  -20.9832    0.0000 C   0  0  1  0  0  0
   23.0030  -18.9408    0.0000 O   0  0
   25.3506  -18.9408    0.0000 C   0  0  2  0  0  0
   23.0030  -21.6807    0.0000 C   0  0  2  0  0  0
   25.3506  -21.6557    0.0000 N   0  0
   21.8136  -19.6195    0.0000 C   0  0  1  0  0  0
   27.2684  -17.8324    0.0000 C   0  0  1  0  0  0
   25.3506  -17.5833    0.0000 O   0  0
   21.8136  -20.9832    0.0000 C   0  0
   23.0091  -22.9618    0.0000 O   0  0
   25.3568  -23.0133    0.0000 C   0  0
   21.1534  -18.4301    0.0000 C   0  0
   20.2381  -20.0492    0.0000 O   0  0
   28.4391  -18.5110    0.0000 C   0  0
   27.2684  -16.4810    0.0000 O   0  0
   26.5338  -23.6796    0.0000 C   0  0
   24.1861  -23.6920    0.0000 O   0  0
   19.8023  -18.4115    0.0000 O   0  0
   21.8572  -17.2718    0.0000 O   0  0
   29.6162  -17.8324    0.0000 O   0  0
   30.7868  -18.5110    0.0000 C   0  0
   30.7806  -19.8687    0.0000 C   0  0
   31.9575  -17.8324    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  1  6
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7 10  1  0
M  END
> <Source_Id>
C03708

> <Synonyms>
N-Acetyl-O-acetylneuraminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-O-acetylneuraminate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@@H](O)[C@H](O)COC(=O)C)C(=O)O

> <MMDid>
2631

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   23.9678  -14.2940    0.0000 N   0  0
   22.6670  -13.8834    0.0000 C   0  0
   22.7603  -16.6218    0.0000 C   0  0  2  0  0  0
   24.7643  -13.2049    0.0000 C   0  0
   22.6670  -12.5140    0.0000 C   0  0
   21.4783  -14.5741    0.0000 N   0  0
   21.6588  -15.8376    0.0000 O   0  0
   22.3434  -17.9163    0.0000 C   0  0  1  0  0  0
   23.9678  -12.0907    0.0000 N   0  0
   21.4783  -11.8357    0.0000 C   0  0
   20.3082  -13.8834    0.0000 C   0  0
   20.5695  -16.6218    0.0000 C   0  0  1  0  0  0
   20.9803  -17.9163    0.0000 C   0  0  1  0  0  0
   23.1399  -18.8717    0.0000 O   0  0
   20.3082  -12.5140    0.0000 N   0  0
   21.4720  -10.4788    0.0000 N   0  0
   19.2875  -16.1985    0.0000 C   0  0
   20.1836  -18.8717    0.0000 O   0  0
   18.0675  -14.9725    0.0000 O   0  0
   16.7108  -14.9725    0.0000 P   0  0
   16.7169  -13.6218    0.0000 N   0  0
   15.3602  -14.9663    0.0000 O   0  0
   16.7108  -16.3231    0.0000 O   0  0
   16.7169  -12.2712    0.0000 C   0  0  1  0  0  0
   15.6652  -11.3751    0.0000 C   0  0
   17.9991  -11.7469    0.0000 C   0  0
   14.4951  -12.0660    0.0000 C   0  0
   18.0177  -10.5208    0.0000 O   0  0
   19.0945  -12.5375    0.0000 O   0  0
   14.4951  -13.4228    0.0000 C   0  0
   13.3313  -11.3751    0.0000 C   0  0
   13.3313  -14.1074    0.0000 C   0  0
   12.1362  -12.0660    0.0000 C   0  0
   12.1362  -13.4228    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 21  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 27 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 34  2  0
M  END
> <Source_Id>
C03709

> <Synonyms>
N-Adenylyl-L-phenylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Adenylyl-L-phenylalanine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)N[C@@H](Cc4ccccc4)C(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
2632

> <Molecular_Formula>
C19H23N6O8P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.131501

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   15.9737  -16.0996    0.0000 C   0  0
   15.9737  -14.7039    0.0000 C   0  0
   14.7702  -16.7910    0.0000 C   0  0
   17.1965  -16.7910    0.0000 C   0  0
   17.1773  -14.0060    0.0000 O   0  0
   14.7702  -18.1994    0.0000 C   0  0
   17.1965  -18.1994    0.0000 C   0  0
   18.3810  -14.6974    0.0000 C   0  0
   15.9737  -18.9164    0.0000 C   0  0
   19.6294  -14.0123    0.0000 N   0  0
   18.3810  -16.0931    0.0000 O   0  0
   19.5973  -12.5463    0.0000 C   0  0
   20.8843  -12.0981    0.0000 C   0  0
   22.0174  -12.9049    0.0000 O   0  0
   20.8843  -10.7409    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7  9  1  0
M  END
> <Source_Id>
C03710

> <Synonyms>
N-Benzyloxycarbonylglycine
 N-CBZ-glycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Benzyloxycarbonylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)OCc1ccccc1

> <MMDid>
2633

> <Molecular_Formula>
C10H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.068809

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.3276    0.0414    0.0000 C   0  0
   -0.3931    0.4483    0.0000 C   0  0
    0.3310   -0.7862    0.0000 C   0  0
    1.0448    0.4552    0.0000 C   0  0
   -1.1103    0.0379    0.0000 C   0  0
   -0.3966    1.2793    0.0000 O   0  0
    1.0448   -1.2034    0.0000 C   0  0
    1.7621    0.0414    0.0000 C   0  0
   -1.8276    0.4448    0.0000 N   0  0
    1.7621   -0.7862    0.0000 C   0  0
   -2.5414    0.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  8 10  2  0
M  END
> <Source_Id>
C03711
HMDB01387
N-METHYLPHENYLETHANOLAMINE

> <Synonyms>
N-Methylphenylethanolamine
N-Methylphenylethanolamine
N-methylphenylethanolamine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Methylphenylethanolamine

> <Canonical_Smiles>
CNCC(O)c1ccccc1

> <MMDid>
2634

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   13.6962  -14.0885    0.0000 C   0  0
   14.8717  -13.4132    0.0000 C   0  0
   12.5142  -13.4070    0.0000 C   0  0
   13.6898  -15.4393    0.0000 C   0  0
   16.0536  -14.0949    0.0000 N   0  0
   14.8080  -12.1200    0.0000 O   0  0
   11.3324  -14.0760    0.0000 C   0  0
   12.5206  -16.1272    0.0000 C   0  0
   17.7233  -13.4632    0.0000 C   0  0  1  0  0  0
   11.3387  -15.4455    0.0000 C   0  0
   18.8987  -14.1449    0.0000 C   0  0
   17.7233  -12.1063    0.0000 C   0  0
   20.0744  -13.4632    0.0000 C   0  0
   18.8987  -11.4309    0.0000 O   0  0
   16.5413  -11.4309    0.0000 O   0  0
   21.2562  -14.2149    0.0000 C   0  0
   22.8647  -13.4571    0.0000 N   0  0
   24.0403  -14.1386    0.0000 C   0  0
   24.0403  -15.4955    0.0000 C   0  0
   25.2160  -13.4507    0.0000 O   0  0
   22.8522  -16.1583    0.0000 C   0  0
   25.1971  -16.1959    0.0000 C   0  0
   22.8522  -17.5092    0.0000 C   0  0
   25.1784  -17.5590    0.0000 C   0  0
   23.9841  -18.2157    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  9  5  1  6
  7 10  1  0
  9 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
  8 10  2  0
 24 25  2  0
M  END
> <Source_Id>
C03712

> <Synonyms>
N2,N5-Dibenzoyl-L-ornithine
 L-Ornithuric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2,N5-Dibenzoyl-L-ornithine

> <Canonical_Smiles>
OC(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c2ccccc2

> <MMDid>
2635

> <Molecular_Formula>
C19H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.142308

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.1414    0.3310    0.0000 C   0  0
   -0.5724   -0.0828    0.0000 C   0  0
    0.8586   -0.0828    0.0000 C   0  0
   -1.2862    0.3310    0.0000 C   0  0
   -0.5724   -0.9069    0.0000 O   0  0
    1.5724    0.3310    0.0000 O   0  0
    0.8586   -0.9069    0.0000 O   0  0
   -2.0000   -0.0828    0.0000 O   0  0
   -1.2862    1.1552    0.0000 O   0  0
    2.2862   -0.0828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
M  END
> <Source_Id>
C03716

> <Synonyms>
Oxaloacetate 4-methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxaloacetate 4-methyl ester

> <Canonical_Smiles>
COC(=O)CC(=O)C(=O)O

> <MMDid>
2636

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.021525

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   21.8383  -15.6147    0.0000 C   0  0
   20.6344  -14.9268    0.0000 N   0  0
   21.8205  -16.9964    0.0000 C   0  0
   23.0480  -14.9089    0.0000 N   0  0
   19.4364  -15.6325    0.0000 C   0  0
   20.6463  -17.7023    0.0000 N   0  0
   23.0304  -17.6904    0.0000 C   0  0
   23.0422  -13.5153    0.0000 C   0  0
   19.4364  -17.0083    0.0000 C   0  0
   24.2223  -16.9906    0.0000 C   0  0
   23.9850  -12.5486    0.0000 C   0  0
   18.2386  -17.7081    0.0000 C   0  0
   25.4262  -17.6844    0.0000 C   0  0
   24.2223  -15.6087    0.0000 C   0  0
   25.4024  -12.5486    0.0000 C   0  0
   18.2386  -19.1137    0.0000 C   0  0
   17.0228  -17.0083    0.0000 C   0  0
   26.6359  -16.9964    0.0000 C   0  0
   25.4143  -14.9089    0.0000 C   0  0
   26.0905  -13.7585    0.0000 C   0  0
   26.1141  -11.3627    0.0000 C   0  0
   17.0228  -19.8194    0.0000 C   0  0
   15.8189  -17.7081    0.0000 C   0  0
   26.6240  -15.5968    0.0000 C   0  0
   27.4782  -13.7823    0.0000 C   0  0
   27.5018  -11.3746    0.0000 C   0  0
   15.8189  -19.1137    0.0000 C   0  0
   28.1780  -12.5724    0.0000 C   0  0
   14.6150  -19.8017    0.0000 O   0  0
   21.7289  -12.9842    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  2  0
 18 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  2  0
 25 28  1  0
 27 29  1  0
  6  9  1  0
 19 24  2  0
 23 27  1  0
 26 28  2  0
  8 30  2  0
M  END
> <Source_Id>
C03717

> <Synonyms>
Oxidized Renilla luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxidized Renilla luciferin

> <Canonical_Smiles>
Oc1ccc(cc1)c2cnc(NC(=O)Cc3ccccc3)c(Cc4ccccc4)n2

> <MMDid>
2637

> <Molecular_Formula>
C25H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.163377

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.3793    0.2310    0.0000 C   0  0
    0.3517    0.6483    0.0000 C   0  0
   -0.3759   -0.6172    0.0000 C   0  0
   -1.1207    0.6517    0.0000 C   0  0
    1.0862    0.2276    0.0000 C   0  0
   -1.1138   -1.0483    0.0000 C   0  0
   -1.8586    0.2241    0.0000 C   0  0
    1.7552    0.6172    0.0000 N   0  0
    1.0793   -0.5414    0.0000 S   0  0
   -1.8552   -0.6241    0.0000 C   0  0
    2.4276    0.2310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  7 10  2  0
M  END
> <Source_Id>
C03719

> <Synonyms>
Phenylthioacetohydroximate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylthioacetohydroximate

> <Canonical_Smiles>
O\N=C(/S)\Cc1ccccc1

> <MMDid>
2638

> <Molecular_Formula>
C8H9NOS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.040485

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   18.4212  -15.4752    0.0000 C   0  0
   18.4212  -14.0648    0.0000 C   0  0
   17.2158  -16.1870    0.0000 C   0  0
   19.6330  -16.1677    0.0000 C   0  0
   17.2158  -13.3658    0.0000 N   0  0
   19.6266  -13.3658    0.0000 C   0  0
   15.9913  -15.4752    0.0000 C   0  0
   19.6330  -17.6990    0.0000 O   0  0
   20.8321  -15.4624    0.0000 O   0  0
   15.9913  -14.0648    0.0000 C   0  0
   20.8321  -14.0711    0.0000 O   0  0
   19.6266  -11.9745    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 10  2  0
M  END
> <Source_Id>
C03722
HMDB00232
QUINOLINATE
DB01796

> <Synonyms>
Pyridine-2,3-dicarboxylate
 Quinolinic acid
 Quinolinate
 2,3-Pyridinedicarboxylic acid
Quinolinic acid
quinolinate
Quinolinic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pyridine-2,3-dicarboxylate

> <Canonical_Smiles>
OC(=O)c1cccnc1C(=O)O

> <MMDid>
2639

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910582D

 56 59  0  0  1  0            999 V2000
    0.3448    2.7310    0.0000 N   0  0
    0.0483    1.4862    0.0000 C   0  0  1  0  0  0
   -0.9069    2.7310    0.0000 C   0  0
    0.3483    3.4552    0.0000 C   0  0
   -0.1690    0.8103    0.0000 C   0  0  1  0  0  0
   -0.5448    1.9138    0.0000 O   0  0
   -0.9069    3.4552    0.0000 C   0  0
   -1.5345    2.3655    0.0000 N   0  0
   -0.2793    3.8207    0.0000 N   0  0
   -0.9000    0.8103    0.0000 C   0  0  1  0  0  0
    0.2552    0.2310    0.0000 O   0  0
   -1.1276    1.4966    0.0000 C   0  0  1  0  0  0
   -1.5345    3.8138    0.0000 C   0  0
   -2.1552    2.7310    0.0000 C   0  0
   -1.2690    0.2966    0.0000 O   0  0
   -1.8000    1.7069    0.0000 C   0  0
   -2.1552    3.4552    0.0000 N   0  0
   -1.5379    4.5310    0.0000 N   0  0
   -2.0310    0.3034    0.0000 P   0  0
   -2.7793    1.2414    0.0000 O   0  0
   -1.9759    0.9828    0.0000 O   0  0
   -2.7310    0.2862    0.0000 O   0  0
   -2.0345   -0.4172    0.0000 O   0  0
   -3.9241    1.2310    0.0000 P   0  0
   -3.9241   -0.2862    0.0000 O   0  0
   -3.9172    1.9552    0.0000 O   0  0
   -4.6448    1.2414    0.0000 O   0  0
   -3.9207   -1.7483    0.0000 P   0  0
   -3.1724   -1.7345    0.0000 O   0  0
   -3.9310   -2.5966    0.0000 O   0  0
   -4.6414   -1.7379    0.0000 O   0  0
   -2.5552   -1.3793    0.0000 C   0  0
   -1.9345   -1.7379    0.0000 C   0  0
   -1.0586   -1.3690    0.0000 C   0  0
   -1.9310   -2.4069    0.0000 C   0  0
   -1.9276   -0.9448    0.0000 C   0  0
   -0.4379   -1.7276    0.0000 C   0  0
   -1.0586   -0.6517    0.0000 O   0  0
    0.1828   -1.3690    0.0000 N   0  0
   -0.4379   -2.4448    0.0000 O   0  0
    0.8034   -1.7276    0.0000 C   0  0
    1.4276   -1.3690    0.0000 C   0  0
    2.0483   -1.7276    0.0000 C   0  0
    2.6690   -1.3690    0.0000 N   0  0
    2.0483   -2.4448    0.0000 O   0  0
    3.2897   -1.7276    0.0000 C   0  0
    3.9103   -1.3690    0.0000 C   0  0
    4.5310   -1.7276    0.0000 S   0  0
    5.1483   -1.3655    0.0000 C   0  0
    5.7724   -1.7241    0.0000 C   0  0
    5.1517   -0.6483    0.0000 O   0  0
    6.3931   -1.3586    0.0000 O   0  0
    5.7724   -2.4414    0.0000 C   0  0
    7.0103   -1.7241    0.0000 C   0  0
    7.0103   -2.4414    0.0000 C   0  0
    7.6310   -1.3655    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 54 55  2  0
M  END
> <Source_Id>
C03724

> <Synonyms>
S-(5-Hydroxy-2-furoyl)-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(5-Hydroxy-2-furoyl)-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4oc(O)cc4

> <MMDid>
2640

> <Molecular_Formula>
C26H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.11561

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   15.5896  -14.2300    0.0000 C   0  0  2  0  0  0
   14.4304  -14.9019    0.0000 C   0  0
   16.7549  -14.9019    0.0000 C   0  0
   15.5896  -12.8919    0.0000 O   0  0
   12.6422  -15.8454    0.0000 C   0  0
   13.2713  -14.2300    0.0000 C   0  0
   14.4304  -16.2400    0.0000 C   0  0
   17.9142  -14.1600    0.0000 N   0  0
   16.7549  -16.2400    0.0000 O   0  0
   11.4832  -15.1734    0.0000 O   0  0
   19.4328  -14.7294    0.0000 C   0  0
   10.1389  -15.1671    0.0000 P   0  0
   20.5982  -14.0572    0.0000 C   0  0
    8.7947  -15.1671    0.0000 O   0  0
   10.1389  -13.8291    0.0000 O   0  0
   10.1328  -16.5113    0.0000 O   0  0
   21.7574  -14.7994    0.0000 C   0  0
   22.9166  -14.0572    0.0000 N   0  0
   21.7574  -16.1435    0.0000 O   0  0
   24.4519  -14.7231    0.0000 C   0  0
   25.6173  -14.0512    0.0000 C   0  0
   26.7765  -14.7231    0.0000 S   0  0
   26.7765  -16.0612    0.0000 C   0  0
   25.6112  -16.7333    0.0000 C   0  0
   28.0818  -16.8033    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C03725

> <Synonyms>
S-Acetylphosphopantetheine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Acetylphosphopantetheine

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O

> <MMDid>
2641

> <Molecular_Formula>
C13H25N2O8PS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.106926

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   36.3300  -16.8000    0.0000 O   0  0
   35.1400  -17.5000    0.0000 C   0  0
   33.8800  -16.8000    0.0000 C   0  0
   32.6900  -17.5000    0.0000 S   0  0
   31.5000  -16.8000    0.0000 C   0  0
   30.2400  -17.5000    0.0000 C   0  0  1  0  0  0
   29.0500  -16.8000    0.0000 C   0  0
   27.8600  -17.5000    0.0000 O   0  0
   35.1400  -18.9000    0.0000 O   0  0
   30.2400  -18.9000    0.0000 N   0  0
   29.0500  -15.4000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  2  0
  6 10  1  6
  7 11  2  0
M  END
> <Source_Id>
C03727

> <Synonyms>
S-Carboxymethyl-L-cysteine
 L-Carbocisteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Carboxymethyl-L-cysteine

> <Canonical_Smiles>
N[C@@H](CSCC(=O)O)C(=O)O

> <MMDid>
2642

> <Molecular_Formula>
C5H9NO4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.02523

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
    0.0931   -0.3138    0.0000 C   0  0  1  0  0  0
    0.3034    0.3483    0.0000 C   0  0  2  0  0  0
   -0.6000   -0.3138    0.0000 C   0  0  2  0  0  0
    0.9724   -0.8931    0.0000 O   0  0
    1.1103    1.0621    0.0000 O   0  0
   -0.2552    0.7483    0.0000 O   0  0
   -0.8103    0.3483    0.0000 C   0  0  1  0  0  0
   -1.2862   -0.6966    0.0000 C   0  0
   -0.6000   -0.9724    0.0000 O   0  0
    0.4034   -1.9862    0.0000 C   0  0  1  0  0  0
    1.0966    1.9172    0.0000 C   0  0  2  0  0  0
   -1.4655    0.5621    0.0000 C   0  0
   -1.8793   -0.3448    0.0000 O   0  0
    0.4034   -2.6828    0.0000 C   0  0  2  0  0  0
   -0.2000   -1.6414    0.0000 O   0  0
    0.5000    2.2724    0.0000 C   0  0  2  0  0  0
    1.7000    2.2724    0.0000 C   0  0  1  0  0  0
   -0.2000   -3.0345    0.0000 C   0  0  1  0  0  0
    1.2241   -3.3414    0.0000 N   0  0
   -0.7966   -1.9862    0.0000 C   0  0  2  0  0  0
    0.5000    2.9655    0.0000 C   0  0  1  0  0  0
   -0.4621    1.8379    0.0000 N   0  0
    1.7000    2.9655    0.0000 C   0  0  2  0  0  0
    2.3000    1.9276    0.0000 O   0  0
   -0.7966   -2.6828    0.0000 C   0  0  2  0  0  0
   -0.2034   -3.7207    0.0000 O   0  0
    1.2241   -4.0310    0.0000 C   0  0
   -1.3931   -1.6414    0.0000 C   0  0
    1.0966    3.3103    0.0000 C   0  0  2  0  0  0
   -0.0207    3.4655    0.0000 O   0  0
   -1.0552    2.1862    0.0000 C   0  0
    2.2966    3.3138    0.0000 O   0  0
   -1.3931   -3.0241    0.0000 O   0  0
   -0.2034   -4.4069    0.0000 P   0  0
   -1.9897   -1.9862    0.0000 O   0  0
    1.0966    4.0000    0.0000 N   0  0
   -1.6552    1.8414    0.0000 N   0  0
   -1.0517    2.8724    0.0000 N   0  0
   -0.8931   -4.4069    0.0000 O   0  0
    0.4862   -4.4034    0.0000 O   0  0
   -0.2034   -5.0966    0.0000 O   0  0
    0.4966    4.3414    0.0000 C   0  0
    0.4966    5.0310    0.0000 N   0  0
   -0.0966    3.9966    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  0
 10  4  1  1
 11  5  1  6
  7 12  1  6
  8 13  2  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  1
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  6
 21 29  1  0
 21 30  1  6
 22 31  1  0
 23 32  1  6
 25 33  1  1
 26 34  1  0
 28 35  1  0
 29 36  1  1
 31 37  1  0
 31 38  2  0
 34 39  1  0
 34 40  1  0
 34 41  2  0
 36 42  1  0
 42 43  1  0
 42 44  2  0
  6  7  1  0
 20 25  1  0
 23 29  1  0
M  END
> <Source_Id>
C03731

> <Synonyms>
Streptomycin 3''-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptomycin 3''-phosphate

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
2643

> <Molecular_Formula>
C21H40N7O15P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.232005

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    8.0392  -13.3079    0.0000 C   0  0  2  0  0  0
    8.6754  -11.9872    0.0000 N   0  0
    7.3754  -12.8221    0.0000 O   0  0
    7.8018  -14.0663    0.0000 C   0  0  1  0  0  0
    7.9764  -11.5719    0.0000 C   0  0
    9.3917  -11.5719    0.0000 C   0  0
    6.7296  -13.2906    0.0000 C   0  0  1  0  0  0
    6.9876  -14.0663    0.0000 C   0  0  1  0  0  0
    8.2807  -14.7232    0.0000 O   0  0
    7.9764  -10.7507    0.0000 N   0  0
    7.2706  -11.9734    0.0000 O   0  0
    9.3917  -10.7507    0.0000 C   0  0
    5.9533  -13.0422    0.0000 C   0  0
    6.5164  -14.7266    0.0000 O   0  0
    8.6789  -10.3415    0.0000 C   0  0
    5.7822  -12.2529    0.0000 O   0  0
    8.6754   -9.5349    0.0000 O   0  0
    4.9721  -12.2495    0.0000 P   0  0
    4.1579  -12.2495    0.0000 O   0  0
    4.9721  -11.4387    0.0000 O   0  0
    4.9686  -13.0637    0.0000 O   0  0
    3.3471  -12.2495    0.0000 P   0  0
    2.5329  -12.2460    0.0000 O   0  0
    3.3471  -11.4387    0.0000 O   0  0
    3.3471  -13.0637    0.0000 O   0  0
    1.7608  -12.5047    0.0000 C   0  0  1  0  0  0
    1.1004  -12.0293    0.0000 O   0  0
    1.5130  -13.2803    0.0000 C   0  0  1  0  0  0
    0.4470  -12.5047    0.0000 C   0  0  2  0  0  0
    0.6954  -13.2803    0.0000 C   0  0  2  0  0  0
    1.9878  -13.9372    0.0000 O   0  0
    0.2165  -13.9337    0.0000 O   0  0
   -0.3195  -12.2508    0.0000 C   0  0  1  0  0  0
   -0.4843  -11.4627    0.0000 C   0  0
   -1.2509  -11.2088    0.0000 O   0  0
   -0.9213  -12.7893    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 29 27  1  6
 28 30  1  0
 28 31  1  6
 30 32  1  1
  7  8  1  0
 12 15  1  0
 29 30  1  0
 29 33  1  0
  1  2  1  1
 33 34  1  0
  1  3  1  0
 34 35  1  0
  1  4  1  0
 33 36  1  6
  2  5  1  0
M  END
> <Source_Id>
C03733

> <Synonyms>
UDP-alpha-D-galacto-1,4-furanose
 UDP-D-galacto-1,4-furanose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-alpha-D-galacto-1,4-furanose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O

> <MMDid>
2644

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   19.4698  -14.7692    0.0000 C   0  0
   18.1680  -15.2396    0.0000 C   0  0  1  0  0  0
   20.6870  -15.5813    0.0000 O   0  0
   19.4698  -13.3898    0.0000 O   0  0
   17.0142  -14.4533    0.0000 C   0  0
   18.3014  -16.6769    0.0000 N   0  0
   22.0856  -15.6447    0.0000 P   0  0
   15.6996  -14.9237    0.0000 C   0  0
   23.4905  -15.6447    0.0000 O   0  0
   22.0856  -14.2461    0.0000 O   0  0
   22.0856  -17.0497    0.0000 O   0  0
   14.8230  -13.8410    0.0000 C   0  0
   13.4567  -14.1431    0.0000 O   0  0
   15.3128  -12.5134    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C03734

> <Synonyms>
alpha-D-Glutamyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Glutamyl phosphate

> <Canonical_Smiles>
N[C@H](CCC(=O)O)C(=O)OP(=O)(O)O

> <MMDid>
2645

> <Molecular_Formula>
C5H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.019491

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -1.8035    0.2793    0.0000 P   0  0
   -1.0517    0.2793    0.0000 O   0  0
   -2.5552    0.2793    0.0000 O   0  0
   -1.8035    1.0310    0.0000 O   0  0
   -1.8103   -0.4690    0.0000 O   0  0
   -0.4759    0.7586    0.0000 C   0  0
    0.1655    0.3828    0.0000 C   0  0
    0.1655   -0.3655    0.0000 C   0  0
    0.8172    0.7586    0.0000 O   0  0
    0.8172   -0.7414    0.0000 C   0  0
   -0.4759   -0.7414    0.0000 O   0  0
    1.4724    0.3828    0.0000 C   0  0  1  0  0  0
    1.4724   -0.3655    0.0000 C   0  0
    0.8207   -1.4897    0.0000 O   0  0
    2.1207    0.7586    0.0000 O   0  0
    2.1207   -0.7414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  6
 13 16  1  0
 12 13  1  0
M  END
> <Source_Id>
C03735

> <Synonyms>
alpha-D-Hexose 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Hexose 6-phosphate

> <Canonical_Smiles>
O[C@H]1OC(COP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
2646

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   15.6009  -13.2514    0.0000 P   0  0
   17.0093  -13.2578    0.0000 O   0  0
   14.2052  -13.2514    0.0000 O   0  0
   15.6073  -11.8557    0.0000 O   0  0
   15.5944  -14.6535    0.0000 O   0  0
   17.2925  -14.6277    0.0000 C   0  0
   18.8338  -15.2051    0.0000 C   0  0  2  0  0  0
   19.2581  -16.5428    0.0000 C   0  0  2  0  0  0
   19.9593  -14.3884    0.0000 O   0  0
   20.6604  -16.5428    0.0000 C   0  0  2  0  0  0
   18.4285  -17.5985    0.0000 O   0  0
   21.0976  -15.2051    0.0000 C   0  0  1  0  0  0
   21.4835  -17.6048    0.0000 O   0  0
   22.2126  -14.6977    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  6
 12 14  1  6
 10 12  1  0
M  END
> <Source_Id>
C03736

> <Synonyms>
alpha-D-Ribose 5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Ribose 5-phosphate

> <Canonical_Smiles>
O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
2647

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   20.8683  -13.3999    0.0000 P   0  0
   19.4719  -13.3364    0.0000 O   0  0
   22.2649  -13.3999    0.0000 O   0  0
   20.8683  -12.0035    0.0000 O   0  0
   20.8620  -14.8030    0.0000 O   0  0
   18.2620  -14.0951    0.0000 C   0  0  2  0  0  0
   18.2620  -15.4980    0.0000 C   0  0  1  0  0  0
   17.0457  -13.4064    0.0000 O   0  0
   17.0457  -16.1994    0.0000 C   0  0  2  0  0  0
   19.4719  -16.1994    0.0000 O   0  0
   15.8229  -14.0951    0.0000 C   0  0
   15.8229  -15.4980    0.0000 C   0  0  1  0  0  0
   17.0457  -17.6025    0.0000 O   0  0
   14.6195  -16.1994    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  1  0
  9 13  1  1
 12 14  1  6
 11 12  1  0
M  END
> <Source_Id>
C03737

> <Synonyms>
alpha-D-Xylose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Xylose 1-phosphate

> <Canonical_Smiles>
O[C@@H]1CO[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
2648

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   14.7007  -14.5253    0.0000 C   0  0  2  0  0  0
   14.7070  -13.1031    0.0000 C   0  0
   15.9483  -14.9869    0.0000 N   0  0
   13.5904  -15.3362    0.0000 C   0  0
   15.8235  -12.3359    0.0000 O   0  0
   13.4344  -12.6478    0.0000 O   0  0
   17.8133  -14.5502    0.0000 C   0  0
   18.6616  -15.6045    0.0000 C   0  0
   18.2810  -13.2654    0.0000 O   0  0
   19.9279  -15.1428    0.0000 C   0  0
   21.0443  -15.9038    0.0000 C   0  0  1  0  0  0
   22.3044  -15.4547    0.0000 C   0  0
   21.0382  -17.2949    0.0000 N   0  0
   23.4209  -16.2345    0.0000 O   0  0
   22.3044  -14.1137    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C03738

> <Synonyms>
gamma-L-Glutamyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-L-Glutamyl-D-alanine

> <Canonical_Smiles>
C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
2649

> <Molecular_Formula>
C8H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.090273

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
   19.0376  -14.8044    0.0000 C   0  0  1  0  0  0
   17.8313  -14.1018    0.0000 C   0  0  1  0  0  0
   19.0376  -16.2037    0.0000 C   0  0
   20.2496  -14.1076    0.0000 O   0  0
   16.6135  -14.8044    0.0000 C   0  0
   17.8313  -12.7023    0.0000 O   0  0
   17.8313  -16.9064    0.0000 C   0  0
   16.6135  -16.2037    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C03739

> <Synonyms>
trans-Cyclohexane-1,2-diol
 trans-1,2-Cyclohexanediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Cyclohexane-1,2-diol

> <Canonical_Smiles>
O[C@@H]1CCCC[C@H]1O

> <MMDid>
2650

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   17.2062  -14.3864    0.0000 C   0  0  1  0  0  0
   18.4156  -15.0775    0.0000 C   0  0
   16.0031  -15.0775    0.0000 C   0  0
   17.2062  -12.9913    0.0000 N   0  0
   19.6188  -14.3864    0.0000 C   0  0
   14.7936  -14.3864    0.0000 O   0  0
   20.8217  -15.0775    0.0000 C   0  0
   20.7901  -16.5430    0.0000 O   0  0
   22.0248  -14.3801    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C03741

> <Synonyms>
(S)-4-Amino-5-oxopentanoate
 L-Glutamate 1-semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-4-Amino-5-oxopentanoate

> <Canonical_Smiles>
N[C@@H](CCC(=O)O)C=O

> <MMDid>
2651

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.8423  -14.0294    0.0000 C   0  0
   16.6316  -14.7274    0.0000 C   0  0
   19.0592  -14.7274    0.0000 C   0  0
   17.8358  -12.6394    0.0000 C   0  0  1  0  0  0
   16.6316  -16.1365    0.0000 C   0  0
   19.0592  -16.1365    0.0000 C   0  0
   19.0400  -11.9411    0.0000 C   0  0
   16.6252  -11.9476    0.0000 O   0  0
   17.8423  -16.8476    0.0000 C   0  0
   20.2443  -11.2366    0.0000 N   0  0
   17.8358  -18.2439    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  6
  5  9  2  0
  7 10  3  0
  9 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C03742

> <Synonyms>
(S)-4-Hydroxymandelonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-4-Hydroxymandelonitrile

> <Canonical_Smiles>
O[C@H](C#N)c1ccc(O)cc1

> <MMDid>
2652

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   19.6629  -14.7668    0.0000 C   0  0
   19.6629  -16.1750    0.0000 C   0  0
   18.4403  -14.0690    0.0000 C   0  0
   20.8663  -14.0625    0.0000 O   0  0
   18.4403  -16.8854    0.0000 C   0  0
   20.8728  -16.8663    0.0000 O   0  0
   17.2369  -14.7668    0.0000 C   0  0
   18.4403  -12.6736    0.0000 O   0  0
   17.2369  -16.1750    0.0000 C   0  0
   16.0271  -16.8598    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  9 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C03743
1235-TETRAHYDROXYBENZENE

> <Synonyms>
1,2,3,5-Tetrahydroxybenzene
1,2,3,5-tetrahydroxybenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2,3,5-Tetrahydroxybenzene

> <Canonical_Smiles>
Oc1cc(O)c(O)c(O)c1

> <MMDid>
2653

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   -0.3103   -0.2069    0.0000 C   0  0  1  0  0  0
    0.3517   -0.5897    0.0000 C   0  0  2  0  0  0
   -0.9690   -0.5931    0.0000 C   0  0  2  0  0  0
   -0.3172    0.5621    0.0000 C   0  0  1  0  0  0
    1.0172   -0.2000    0.0000 C   0  0  1  0  0  0
    0.3552   -1.3552    0.0000 C   0  0
   -0.9690   -1.3517    0.0000 C   0  0
   -1.6276   -0.2172    0.0000 C   0  0
   -0.9759    0.1586    0.0000 C   0  0
    0.3483    0.9483    0.0000 C   0  0
   -0.9690    0.9310    0.0000 O   0  0
    1.0207    0.5690    0.0000 C   0  0  2  0  0  0
    2.3448   -0.2034    0.0000 C   0  0
   -0.3069   -1.7310    0.0000 C   0  0
   -1.6276   -1.7345    0.0000 C   0  0
   -2.2759   -0.5931    0.0000 C   0  0
    1.6862    0.9517    0.0000 C   0  0
    1.0172    1.3207    0.0000 C   0  0
    2.3483    0.5621    0.0000 C   0  0
   -2.2759   -1.3517    0.0000 C   0  0
    1.6897    1.7035    0.0000 C   0  0
   -2.9276   -1.7241    0.0000 O   0  0
    2.3414    2.0724    0.0000 C   0  0
    1.0379    2.0759    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  2  0
  8 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C03747
HMDB00920

> <Synonyms>
11alpha-Hydroxyprogesterone
11a-Hydroxyprogesterone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11alpha-Hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
2654

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   19.0220  -16.1739    0.0000 C   0  0  1  0  0  0
   20.2155  -15.4751    0.0000 C   0  0  1  0  0  0
   17.8400  -15.4927    0.0000 C   0  0  1  0  0  0
   19.0277  -17.5423    0.0000 C   0  0
   20.2155  -14.1068    0.0000 C   0  0  1  0  0  0
   22.5912  -15.4810    0.0000 C   0  0
   16.6637  -16.1798    0.0000 C   0  0  2  0  0  0
   17.8283  -14.1185    0.0000 C   0  0
   17.8457  -18.2177    0.0000 C   0  0
   21.4092  -13.4140    0.0000 C   0  0
   19.0103  -13.4255    0.0000 C   0  0
   20.2097  -12.7617    0.0000 C   0  0
   22.5971  -14.1126    0.0000 C   0  0  2  0  0  0
   16.6637  -17.5364    0.0000 C   0  0
   15.4817  -15.5101    0.0000 C   0  0
   16.6520  -14.8346    0.0000 C   0  0
   21.4092  -12.0805    0.0000 C   0  0
   23.7617  -13.4431    0.0000 O   0  0
   15.4817  -18.2235    0.0000 C   0  0
   14.3229  -16.1798    0.0000 C   0  0
   22.5738  -11.4108    0.0000 C   0  0
   20.2504  -11.4051    0.0000 O   0  0
   14.3229  -17.5364    0.0000 C   0  0
   13.1583  -18.2002    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 13 18  1  6
 14 19  2  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 23 24  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 20 23  1  0
M  END
> <Source_Id>
C03748

> <Synonyms>
16alpha-Hydroxyprogesterone
 16-alpha-Hydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)C1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2655

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   15.4140  -14.7563    0.0000 C   0  0
   16.6248  -15.4518    0.0000 C   0  0
   15.4074  -13.3522    0.0000 C   0  0
   14.2032  -15.4453    0.0000 C   0  0
   17.8354  -14.7563    0.0000 C   0  0
   16.6248  -16.8557    0.0000 O   0  0
   14.2032  -12.6439    0.0000 C   0  0
   12.9924  -14.7563    0.0000 C   0  0
   19.0527  -15.4518    0.0000 C   0  0
   12.9861  -13.3522    0.0000 C   0  0
   20.2633  -14.7563    0.0000 C   0  0
   21.4741  -15.4518    0.0000 C   0  0
   22.6912  -14.7563    0.0000 C   0  0
   21.4741  -16.8557    0.0000 O   0  0
   23.9020  -15.4582    0.0000 O   0  0
   22.6848  -13.3522    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
  8 10  2  0
M  END
> <Source_Id>
C03750
26-DIOXO-6-PHENYLHEXANOATE

> <Synonyms>
2,6-Dioxo-6-phenylhexanoate
2,6-dioxo-6-phenylhexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,6-Dioxo-6-phenylhexanoate

> <Canonical_Smiles>
OC(=O)C(=O)CCCC(=O)c1ccccc1

> <MMDid>
2656

> <Molecular_Formula>
C12H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.07356

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   22.1273  -15.4707    0.0000 C   0  0
   22.1213  -16.8742    0.0000 C   0  0
   22.1389  -14.0729    0.0000 C   0  0
   20.7295  -15.4648    0.0000 O   0  0
   22.1156  -18.2718    0.0000 C   0  0
   23.5250  -16.8742    0.0000 O   0  0
   22.1447  -12.6693    0.0000 C   0  0
   23.5367  -14.0729    0.0000 N   0  0
   22.1097  -19.6753    0.0000 C   0  0
   23.5134  -18.2718    0.0000 O   0  0
   20.9334  -11.9704    0.0000 O   0  0
   23.3619  -11.9820    0.0000 O   0  0
   20.8927  -20.3684    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C03752

> <Synonyms>
2-Amino-2-deoxy-D-gluconate
 D-Glucosaminate
 D-Glucosaminic acid
 Glucosaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-2-deoxy-D-gluconate

> <Canonical_Smiles>
NC(C(O)C(O)C(O)CO)C(=O)O

> <MMDid>
2657

> <Molecular_Formula>
C6H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.074289

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   17.7985  -14.1075    0.0000 C   0  0
   17.7985  -15.5090    0.0000 C   0  0
   19.0153  -13.3940    0.0000 C   0  0
   16.5818  -13.4130    0.0000 C   0  0
   19.0217  -16.2098    0.0000 C   0  0
   16.5818  -16.2162    0.0000 C   0  0
   20.2385  -14.1012    0.0000 C   0  0
   19.0090  -12.0115    0.0000 O   0  0
   15.3840  -14.1075    0.0000 C   0  0
   20.2450  -15.5155    0.0000 C   0  0
   19.0217  -17.5987    0.0000 O   0  0
   15.3840  -15.5090    0.0000 C   0  0
   21.4362  -13.4005    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C03753

> <Synonyms>
2-Chloro-1,4-naphthoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-1,4-naphthoquinone

> <Canonical_Smiles>
ClC1=CC(=O)c2ccccc2C1=O

> <MMDid>
2658

> <Molecular_Formula>
C10H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.99780771

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   20.2000  -14.4175    0.0000 P   0  0
   18.8027  -14.4175    0.0000 O   0  0
   21.5973  -14.4175    0.0000 O   0  0
   20.2000  -13.0202    0.0000 O   0  0
   20.2637  -15.8212    0.0000 O   0  0
   17.5923  -15.1194    0.0000 C   0  0
   16.3752  -14.4175    0.0000 C   0  0
   17.5923  -16.5231    0.0000 O   0  0
   15.1648  -15.1194    0.0000 C   0  0
   16.3752  -13.0202    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C03754

> <Synonyms>
2-Methylpropanoyl phosphate
 2-Methylpropionyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylpropanoyl phosphate

> <Canonical_Smiles>
CC(C)C(=O)OP(=O)(O)O

> <MMDid>
2659

> <Molecular_Formula>
C4H9O5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.018762

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   29.5419  -21.2563    0.0000 C   0  0  1  0  0  0
   29.9502  -20.0072    0.0000 C   0  0  2  0  0  0
   28.2323  -21.2563    0.0000 C   0  0  2  0  0  0
   31.2175  -22.3557    0.0000 O   0  0
   31.4819  -18.6497    0.0000 O   0  0
   28.8812  -19.2444    0.0000 O   0  0
   27.8361  -20.0072    0.0000 C   0  0  1  0  0  0
   26.9292  -21.9832    0.0000 C   0  0
   30.1364  -24.4277    0.0000 C   0  0  1  0  0  0
   31.4518  -17.0279    0.0000 C   0  0  2  0  0  0
   26.5927  -19.5987    0.0000 C   0  0
   25.8058  -21.3164    0.0000 O   0  0
   30.1364  -25.7490    0.0000 C   0  0  2  0  0  0
   28.9891  -23.7732    0.0000 O   0  0
   30.3225  -16.3613    0.0000 C   0  0  2  0  0  0
   32.5990  -16.3613    0.0000 C   0  0  1  0  0  0
   28.9891  -26.4158    0.0000 C   0  0  1  0  0  0
   27.8600  -24.4277    0.0000 C   0  0  2  0  0  0
   30.3225  -15.0399    0.0000 C   0  0  1  0  0  0
   28.4968  -17.1780    0.0000 N   0  0
   32.5990  -15.0399    0.0000 C   0  0  2  0  0  0
   33.7282  -17.0100    0.0000 O   0  0
   27.8600  -25.7490    0.0000 C   0  0  2  0  0  0
   28.9891  -27.7252    0.0000 O   0  0
   26.7309  -23.7732    0.0000 C   0  0
   31.4518  -14.3851    0.0000 C   0  0  2  0  0  0
   29.4083  -14.3089    0.0000 O   0  0
   27.3675  -16.5234    0.0000 C   0  0
   33.7282  -14.3792    0.0000 O   0  0
   26.7247  -26.3979    0.0000 O   0  0
   25.5956  -24.4277    0.0000 O   0  0
   31.4458  -13.0758    0.0000 N   0  0
   26.2324  -17.1720    0.0000 N   0  0
   27.3735  -15.2142    0.0000 N   0  0
   30.3167  -12.4271    0.0000 C   0  0
   30.3106  -11.1238    0.0000 N   0  0
   29.1874  -13.0818    0.0000 N   0  0
   31.3407  -26.4421    0.0000 N   0  0
   32.5473  -25.7429    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
M  END
> <Source_Id>
C03755

> <Synonyms>
3'-Deoxydihydrostreptomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Deoxydihydrostreptomycin

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N

> <MMDid>
2660

> <Molecular_Formula>
C21H41N7O11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.286408

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.7961  -14.0401    0.0000 C   0  0
   19.0209  -14.7390    0.0000 C   0  0
   16.5904  -14.7390    0.0000 C   0  0
   17.7896  -12.6485    0.0000 C   0  0
   19.0209  -16.1498    0.0000 C   0  0
   16.5904  -16.1498    0.0000 C   0  0
   18.9952  -11.9431    0.0000 C   0  0
   16.5839  -11.9494    0.0000 O   0  0
   17.7961  -16.8616    0.0000 C   0  0
   20.2265  -16.8425    0.0000 O   0  0
   20.2009  -11.2440    0.0000 N   0  0
   17.7896  -18.2533    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  3  0
  9 12  1  0
  6  9  2  0
M  END
> <Source_Id>
C03757

> <Synonyms>
3,4-Dihydroxymandelonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxymandelonitrile

> <Canonical_Smiles>
OC(C#N)c1ccc(O)c(O)c1

> <MMDid>
2661

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.3897    0.2241    0.0000 C   0  0
    0.3276    0.6379    0.0000 C   0  0
   -0.3897   -0.6000    0.0000 C   0  0
   -1.1035    0.6379    0.0000 C   0  0
    1.0379    0.2241    0.0000 C   0  0
    0.3276   -1.0138    0.0000 C   0  0
   -1.8172    0.2241    0.0000 C   0  0
    1.0379   -0.6000    0.0000 C   0  0
    1.7517    0.6379    0.0000 O   0  0
   -2.5345    0.6379    0.0000 N   0  0
    1.7517   -1.0103    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C03758
HMDB00073
D07870
DB00988

> <Synonyms>
Dopamine
 4-(2-Aminoethyl)-1,2-benzenediol
 4-(2-Aminoethyl)benzene-1,2-diol
 3,4-Dihydroxyphenethylamine
 2-(3,4-Dihydroxyphenyl)ethylamine
Dopamine
Dopamine (INN)
 Medopa (TN)
Dopamine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Dopamine

> <Canonical_Smiles>
NCCc1ccc(O)c(O)c1

> <MMDid>
2662

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   18.4100  -14.7700    0.0000 C   0  0
   19.6192  -14.0689    0.0000 C   0  0
   17.2008  -14.0689    0.0000 C   0  0
   18.4100  -13.3742    0.0000 C   0  0
   18.4100  -16.1721    0.0000 O   0  0
   20.8348  -14.7700    0.0000 C   0  0
   15.9852  -14.7700    0.0000 C   0  0
   20.8285  -16.1721    0.0000 O   0  0
   22.0441  -14.0689    0.0000 O   0  0
   14.7759  -14.0689    0.0000 O   0  0
   15.9915  -16.1721    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C03761
D04897
DB04377

> <Synonyms>
3-Hydroxy-3-methylglutarate
 3-Hydorxy-3-methylglutaric acid
 beta-Hydroxy-beta-methylglutaric acid
 Dicrotalic acid
 3-Hydroxy-3-methylpentanedioic acid
 Meglutol
Meglutol (USAN/INN)
3-Hydroxy-3-Methyl-Glutaric Acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
3-Hydroxy-3-methylglutarate

> <Canonical_Smiles>
CC(O)(CC(=O)O)CC(=O)O

> <MMDid>
2663

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.4157  -14.6506    0.0000 N   0  0
   18.3460  -15.5810    0.0000 C   0  0
   15.1505  -14.6506    0.0000 C   0  0
   17.4157  -13.3397    0.0000 C   0  0
   19.4878  -14.9224    0.0000 C   0  0
   15.1505  -13.3397    0.0000 C   0  0
   16.2801  -12.6752    0.0000 N   0  0
   20.6235  -15.5810    0.0000 C   0  0
   19.4878  -13.6056    0.0000 O   0  0
   20.6235  -17.0316    0.0000 O   0  0
   21.7590  -14.9224    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C03762

> <Synonyms>
3-Imidazole-2-oxopropanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Imidazole-2-oxopropanoate

> <Canonical_Smiles>
OC(=O)C(=O)Cn1ccnc1

> <MMDid>
2664

> <Molecular_Formula>
C6H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.037843

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.2713  -14.7124    0.0000 C   0  0
   17.9861  -14.6752    0.0000 N   0  0
   19.9468  -13.5289    0.0000 C   0  0
   19.9592  -15.8835    0.0000 C   0  0
   16.5014  -14.6815    0.0000 N   0  0
   21.3161  -13.5226    0.0000 C   0  0
   21.3037  -15.8774    0.0000 C   0  0
   15.1569  -14.6752    0.0000 C   0  0
   21.9855  -14.7000    0.0000 C   0  0
   14.4751  -15.8587    0.0000 C   0  0
   14.4875  -13.4978    0.0000 C   0  0
   23.3300  -14.7000    0.0000 N   0  0
   13.1306  -15.8587    0.0000 C   0  0
   13.1182  -13.5041    0.0000 C   0  0
   24.3420  -16.0800    0.0000 C   0  0
   24.4269  -13.3925    0.0000 C   0  0
   12.4427  -14.6876    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
  7  9  1  0
 14 17  2  0
M  END
> <Source_Id>
C03764
4-DIMETHYLAMINOPHENYLAZOBENZENE

> <Synonyms>
4-(Dimethylamino)azobenzene
 N,N-Dimethyl-4-(phenylazo)benzenamine
 Dimethyl yellow
 Methyl yellow
 4-(Dimethylamino)phenylazobenzene
4-dimethylaminophenylazobenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-(Dimethylamino)azobenzene

> <Canonical_Smiles>
CN(C)c1ccc(cc1)N=Nc2ccccc2

> <MMDid>
2665

> <Molecular_Formula>
C14H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.126597

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1448    0.3345    0.0000 C   0  0
    0.5759   -0.0828    0.0000 C   0  0
   -0.8690   -0.0724    0.0000 C   0  0
   -0.1414    1.1586    0.0000 C   0  0
    0.5759   -0.9069    0.0000 C   0  0
   -0.8690   -0.9103    0.0000 C   0  0
    0.5759    1.5690    0.0000 C   0  0
   -0.1448   -1.3276    0.0000 C   0  0
    0.5828    2.3931    0.0000 O   0  0
   -0.1414   -2.1517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  6  8  2  0
M  END
> <Source_Id>
C03765
C03765
M_4hoxpacd_c

> <Synonyms>
4-Hydroxyphenylacetaldehyde
 2-(4-Hydroxyphenyl)acetaldehyde
4-Hydroxyphenylacetaldehyde
4-Hydroxyphenylacetaldehyde

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylacetaldehyde

> <Canonical_Smiles>
Oc1ccc(CC=O)cc1

> <MMDid>
2666

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   15.4494   -9.9355    0.0000 C   0  0
   16.6710  -10.6349    0.0000 C   0  0
   14.2322  -10.6251    0.0000 C   0  0
   15.4513   -8.5464    0.0000 C   0  0
   16.6756  -12.0303    0.0000 C   0  0
   14.2431  -12.0397    0.0000 C   0  0
   16.6620   -7.8504    0.0000 C   0  0
   15.4647  -12.7393    0.0000 C   0  0
   17.8664   -7.1542    0.0000 N   0  0
   15.4693  -14.1347    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  3  0
  8 10  1  0
  6  8  2  0
M  END
> <Source_Id>
C03766

> <Synonyms>
4-Hydroxyphenylacetonitrile
 4-Hydroxybenzyl cyanide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyphenylacetonitrile

> <Canonical_Smiles>
Oc1ccc(CC#N)cc1

> <MMDid>
2667

> <Molecular_Formula>
C8H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.052764

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.4100  -13.7162    0.0000 C   0  0
   18.4037  -12.3214    0.0000 C   0  0
   17.2008  -14.4072    0.0000 C   0  0
   19.6320  -14.4072    0.0000 C   0  0
   19.6129  -11.6302    0.0000 O   0  0
   17.1943  -11.6367    0.0000 O   0  0
   17.2008  -15.8148    0.0000 C   0  0
   19.6320  -15.8148    0.0000 C   0  0
   18.4100  -16.5314    0.0000 C   0  0
   18.4037  -17.9199    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  2  0
  8  9  1  0
M  END
> <Source_Id>
C03767
4-OXOCYCLOHEXANECARBOXYLATE

> <Synonyms>
4-Oxocyclohexanecarboxylate
4-oxocyclohexanecarboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Oxocyclohexanecarboxylate

> <Canonical_Smiles>
OC(=O)C1CCC(=O)CC1

> <MMDid>
2668

> <Molecular_Formula>
C7H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.062995

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.6000    0.1379    0.0000 C   0  0
   -0.1207   -0.2759    0.0000 C   0  0
    1.3172   -0.2759    0.0000 C   0  0
   -0.8379    0.1379    0.0000 C   0  0
    2.0345    0.1379    0.0000 C   0  0
    1.3172   -1.1035    0.0000 O   0  0
   -1.5586   -0.2759    0.0000 N   0  0
    2.7552   -0.2759    0.0000 O   0  0
    2.0345    0.9655    0.0000 O   0  0
   -2.2759    0.1379    0.0000 C   0  0
   -2.9897   -0.2759    0.0000 N   0  0
   -2.2759    0.9655    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C03771
C05935
HMDB06815
CPD-824
C03771
M_5g2oxpt_x

> <Synonyms>
5-Guanidino-2-oxopentanoate
 5-Guanidino-2-oxo-pentanoate
 2-Oxo-5-guanidinopentanoate
 2-Oxo-5-guanidino-pentanoate
2-Oxoarginine
2-Oxo-5-guanidinopentanoic acid
2-ketoarginine
5-Guanidino-2-oxopentanoate
5-Guanidino-2-oxopentanoate

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Guanidino-2-oxopentanoate

> <Canonical_Smiles>
NC(=N)NCCCC(=O)C(=O)O

> <MMDid>
2669

> <Molecular_Formula>
C6H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.080042

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.5207   -0.3276    0.0000 C   0  0  2  0  0  0
   -0.1966    0.0897    0.0000 C   0  0  1  0  0  0
    1.2586    0.0759    0.0000 C   0  0  1  0  0  0
    0.5103   -1.1759    0.0000 C   0  0
   -0.9103   -0.3241    0.0000 C   0  0  2  0  0  0
   -0.1862    0.9241    0.0000 C   0  0
    1.2793    0.9138    0.0000 C   0  0  2  0  0  0
    2.0586   -0.1931    0.0000 C   0  0
   -0.2069   -1.5793    0.0000 C   0  0
   -0.9276   -1.1483    0.0000 C   0  0  2  0  0  0
   -1.6414    0.1000    0.0000 C   0  0
   -0.9069    0.5207    0.0000 C   0  0
    0.5414    1.3379    0.0000 C   0  0
    2.0724    1.1690    0.0000 C   0  0
    1.3690    1.7517    0.0000 C   0  0
    2.5517    0.4931    0.0000 C   0  0
   -1.6655   -1.5690    0.0000 C   0  0
   -2.3793   -0.3103    0.0000 C   0  0
    2.3483    1.9690    0.0000 O   0  0
   -2.3793   -1.1552    0.0000 C   0  0
   -3.1103   -1.5621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  6
 11 18  1  0
 14 19  2  0
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C03772
HMDB03769
LMST02020058

> <Synonyms>
5beta-Androstane-3,17-dione
Etiocholanedione
LMST02020058

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5beta-Androstane-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
2670

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   19.2335  -15.7985    0.0000 C   0  0  1  0  0  0
   17.9552  -16.5059    0.0000 C   0  0  1  0  0  0
   19.2399  -14.4023    0.0000 C   0  0  1  0  0  0
   21.6503  -15.8109    0.0000 C   0  0
   16.8231  -15.8109    0.0000 C   0  0  1  0  0  0
   18.0065  -17.8771    0.0000 C   0  0  1  0  0  0
   20.4482  -13.7073    0.0000 C   0  0  2  0  0  0
   18.0190  -13.7136    0.0000 C   0  0
   19.2295  -13.0249    0.0000 C   0  0
   21.6503  -14.4148    0.0000 C   0  0
   15.6273  -16.5122    0.0000 C   0  0  2  0  0  0
   16.8105  -14.4210    0.0000 C   0  0
   16.8294  -18.5783    0.0000 C   0  0
   19.1834  -18.5594    0.0000 O   0  0
   20.4543  -12.3424    0.0000 C   0  0  1  0  0  0
   15.6273  -17.8896    0.0000 C   0  0
   14.4315  -15.8297    0.0000 C   0  0
   15.6432  -15.0438    0.0000 C   0  0
   21.6314  -11.6663    0.0000 C   0  0
   19.2774  -11.6599    0.0000 C   0  0
   14.4315  -18.5844    0.0000 C   0  0
   13.2544  -16.5122    0.0000 C   0  0
   22.8085  -12.3550    0.0000 C   0  0
   13.2544  -17.8896    0.0000 C   0  0
   22.8085  -13.7136    0.0000 C   0  0
   12.0712  -18.5657    0.0000 O   0  0
   24.1733  -13.7136    0.0000 C   0  0
   24.8495  -12.5365    0.0000 C   0  0
   24.8495  -14.8907    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  2  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  1
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C03775
HMDB01993
LMST04030123
C05455

> <Synonyms>
7-Hydroxycholest-4-en-3-one
7a-Hydroxy-cholestene-3-one
LMST04030123
7alpha-Hydroxycholest-4-en-3-one

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7-Hydroxycholest-4-en-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2671

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    4.6346   -5.5080    0.0000 C   0  0  1  0  0  0
    3.9163   -5.9213    0.0000 C   0  0  2  0  0  0
    4.6346   -4.6848    0.0000 C   0  0
    5.3530   -5.9213    0.0000 N   0  0
    3.2020   -5.5080    0.0000 C   0  0  1  0  0  0
    3.9197   -6.7482    0.0000 O   0  0
    3.9163   -4.2749    0.0000 O   0  0
    5.3530   -4.2749    0.0000 O   0  0
    5.3530   -6.7447    0.0000 C   0  0
    3.2020   -4.6848    0.0000 C   0  0  2  0  0  0
    2.4940   -5.9213    0.0000 O   0  0
    4.6380   -7.1581    0.0000 O   0  0
    6.0672   -7.1581    0.0000 C   0  0
    2.4940   -4.2749    0.0000 C   0  0
    1.8597   -4.8034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  2  0
  9 13  1  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C03776

> <Synonyms>
N-Acetyl-D-mannosaminolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-mannosaminolactone

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O

> <MMDid>
2672

> <Molecular_Formula>
C8H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.074289

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   21.5940  -11.6432    0.0000 P   0  0
   20.2031  -11.5860    0.0000 O   0  0
   21.5305  -13.0406    0.0000 O   0  0
   22.9150  -11.6432    0.0000 O   0  0
   21.5813  -10.2522    0.0000 O   0  0
   18.8121  -11.6495    0.0000 C   0  0
   21.5876  -14.4379    0.0000 C   0  0
   18.1133  -12.8738    0.0000 C   0  0
   18.1198  -10.4316    0.0000 C   0  0
   22.8119  -15.1430    0.0000 C   0  0
   20.3697  -15.1239    0.0000 C   0  0
   16.7160  -12.8803    0.0000 C   0  0
   16.7031  -10.4444    0.0000 C   0  0
   22.8119  -16.5340    0.0000 C   0  0
   20.3762  -16.5403    0.0000 C   0  0
   16.0044  -11.6687    0.0000 C   0  0
   21.5940  -17.2456    0.0000 C   0  0
   14.6070  -11.6815    0.0000 N   0  3
   21.6005  -18.6365    0.0000 N   0  3
   13.9213  -12.8866    0.0000 O   0  0
   13.8956  -10.4701    0.0000 O   0  5
   22.7991  -19.4687    0.0000 O   0  0
   20.3890  -19.4815    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
 19 23  1  0
 13 16  2  0
 15 17  2  0
M  CHG  4  18   1  19   1  21  -1  23  -1
M  END
> <Source_Id>
C03779

> <Synonyms>
Bis-4-nitrophenyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis-4-nitrophenyl phosphate

> <Canonical_Smiles>
OP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-]

> <MMDid>
2673

> <Molecular_Formula>
C12H9N2O8P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.009655

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
    0.0000    0.3207    0.0000 P   0  0
    0.0000   -0.4276    0.0000 C   0  0  2  0  0  0
    0.7517    0.3207    0.0000 O   0  0
    0.0000    1.0724    0.0000 O   0  0
   -0.7483    0.3207    0.0000 O   0  0
   -0.6483   -0.8034    0.0000 C   0  0
    0.6483   -0.8034    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  1
M  END
> <Source_Id>
C03782

> <Synonyms>
D-(1-Aminoethyl)phosphonate
 D-(1-Aminoethyl)phosphonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-(1-Aminoethyl)phosphonate

> <Canonical_Smiles>
C[C@H](N)P(=O)(O)O

> <MMDid>
2674

> <Molecular_Formula>
C2H8NO3P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.024181

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   18.8027  -14.0643    0.0000 C   0  0  2  0  0  0
   17.5795  -13.3690    0.0000 O   0  0
   18.8027  -15.4615    0.0000 C   0  0  1  0  0  0
   20.0131  -13.3690    0.0000 O   0  0
   16.3625  -14.0643    0.0000 C   0  0  1  0  0  0
   17.5795  -16.1697    0.0000 C   0  0  2  0  0  0
   20.0131  -16.1697    0.0000 N   0  0
   21.4103  -13.3624    0.0000 P   0  0
   16.3625  -15.4615    0.0000 C   0  0  1  0  0  0
   15.1651  -13.3690    0.0000 C   0  0
   17.5795  -17.5666    0.0000 O   0  0
   22.8138  -13.3624    0.0000 O   0  0
   21.4103  -11.9652    0.0000 O   0  0
   21.4103  -14.7659    0.0000 O   0  0
   15.1651  -16.1697    0.0000 O   0  0
   14.0898  -14.2702    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  1
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C03783

> <Synonyms>
D-Galactosamine 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactosamine 1-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)(O)O

> <MMDid>
2675

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   19.7504  -14.4956    0.0000 C   0  0
   18.5939  -13.6724    0.0000 O   0  0
   19.3125  -15.8612    0.0000 C   0  0  2  0  0  0
   20.4952  -13.6462    0.0000 C   0  0
   21.0113  -14.8643    0.0000 O   0  0
   17.4506  -14.4956    0.0000 C   0  0  1  0  0  0
   17.8816  -15.8612    0.0000 C   0  0  2  0  0  0
   20.1488  -17.0044    0.0000 O   0  0
   21.8933  -13.9206    0.0000 O   0  0
   16.0981  -14.0513    0.0000 C   0  0
   17.0455  -17.0044    0.0000 O   0  0
   23.3045  -13.9142    0.0000 P   0  0
   15.0396  -14.9987    0.0000 O   0  0
   24.7287  -13.9142    0.0000 O   0  0
   23.3045  -12.4963    0.0000 O   0  0
   23.3045  -15.3384    0.0000 O   0  0
   13.6153  -14.9987    0.0000 P   0  0
   12.1975  -14.9987    0.0000 O   0  0
   13.6219  -13.5744    0.0000 O   0  0
   13.6153  -16.4165    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  6 10  1  1
  7 11  1  1
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  6  7  1  0
M  END
> <Source_Id>
C03785
HMDB06872

> <Synonyms>
D-Tagatose 1,6-bisphosphate
D-Tagatose 1,6-bisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Tagatose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
2676

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   19.3462  -16.1368    0.0000 C   0  0  2  0  0  0
   18.0865  -16.8158    0.0000 C   0  0  2  0  0  0
   19.2948  -14.7727    0.0000 C   0  0
   20.5111  -16.8220    0.0000 N   0  0
   16.9153  -16.1306    0.0000 C   0  0  1  0  0  0
   18.0801  -18.2547    0.0000 O   0  0
   18.1051  -14.0875    0.0000 O   0  0
   20.4723  -14.1061    0.0000 O   0  0
   22.5528  -16.7708    0.0000 S   0  0
   16.9153  -14.7664    0.0000 C   0  0  2  0  0  0
   15.7442  -16.8097    0.0000 O   0  0
   22.5528  -15.4190    0.0000 O   0  0
   23.9047  -16.7769    0.0000 O   0  0
   22.5465  -18.1287    0.0000 O   0  0
   15.7442  -14.0875    0.0000 C   0  0
   15.7442  -12.7294    0.0000 O   0  0
   14.3924  -12.7232    0.0000 S   0  0
   14.3924  -11.3714    0.0000 O   0  0
   13.0344  -12.7232    0.0000 O   0  0
   14.3862  -14.0812    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
  9 14  2  0
 10 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
  7 10  1  0
M  END
> <Source_Id>
C03789

> <Synonyms>
N,6-O-Disulfo-D-glucosamine
 N2,6-Disulfo-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,6-O-Disulfo-D-glucosamine

> <Canonical_Smiles>
OC1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O

> <MMDid>
2677

> <Molecular_Formula>
C6H13NO11S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.993006

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   19.1766  -14.5011    0.0000 C   0  0  1  0  0  0
   19.1766  -15.9908    0.0000 N   0  0
   20.3520  -13.8231    0.0000 C   0  0
   18.0073  -13.8231    0.0000 C   0  0
   17.7212  -17.0232    0.0000 C   0  0
   21.5213  -14.5011    0.0000 O   0  0
   20.3520  -12.4734    0.0000 O   0  0
   16.5519  -16.3452    0.0000 C   0  0
   15.3827  -17.0294    0.0000 O   0  0
   16.4882  -15.0655    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C03790

> <Synonyms>
N-(Carboxymethyl)-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(Carboxymethyl)-D-alanine

> <Canonical_Smiles>
C[C@@H](NCC(=O)O)C(=O)O

> <MMDid>
2678

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   -2.1034    0.1897    0.0000 N   0  3
   -1.3897   -0.2241    0.0000 C   0  0
   -2.8207   -0.2241    0.0000 C   0  0
   -2.1034    1.0138    0.0000 C   0  0
   -1.8897   -0.6103    0.0000 C   0  0
   -0.6759    0.1897    0.0000 C   0  0
    0.0379   -0.2241    0.0000 C   0  0
    0.7517    0.1897    0.0000 C   0  0
    1.4690   -0.2241    0.0000 C   0  0  1  0  0  0
    2.1828    0.1897    0.0000 C   0  0
    1.4690   -1.0483    0.0000 N   0  0
    2.1828    1.0138    0.0000 O   0  0
    2.8966   -0.2241    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 10 12  2  0
 10 13  1  0
M  CHG  2   1   1  13  -1
M  END
> <Source_Id>
C03793
HMDB01325

> <Synonyms>
N6,N6,N6-Trimethyl-L-lysine
N6,N6,N6-Trimethyl-L-lysine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N6,N6,N6-Trimethyl-L-lysine

> <Canonical_Smiles>
C[N+](C)(C)CCCC[C@H](N)C(=O)[O-]

> <MMDid>
2679

> <Molecular_Formula>
C9H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.152478

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    1.7000   -0.4690    0.0000 N   0  0
    0.9897   -0.2379    0.0000 C   0  0
    1.2241   -1.7276    0.0000 C   0  0  2  0  0  0
    2.1379    0.1379    0.0000 C   0  0
    0.9897    0.5138    0.0000 C   0  0
    0.3310   -0.6138    0.0000 N   0  0
    0.6034   -1.2759    0.0000 O   0  0
    0.9966   -2.4310    0.0000 C   0  0  1  0  0  0
    1.7035    0.7379    0.0000 N   0  0
    0.3379    0.8966    0.0000 C   0  0
   -0.3276   -0.2034    0.0000 C   0  0
   -0.0034   -1.7138    0.0000 C   0  0  1  0  0  0
    0.2345   -2.4310    0.0000 C   0  0  1  0  0  0
    1.4414   -3.0345    0.0000 O   0  0
    0.3448    1.6448    0.0000 N   0  0
   -0.3207    0.5207    0.0000 N   0  0
   -0.7172   -1.4931    0.0000 C   0  0
   -0.1931   -3.0414    0.0000 O   0  0
    0.2759    2.5241    0.0000 C   0  0
   -1.4655   -1.4931    0.0000 O   0  0
   -0.3759    2.8966    0.0000 C   0  0
    0.9241    2.8966    0.0000 C   0  0
   -2.2172   -1.4931    0.0000 P   0  0
   -1.0241    2.5241    0.0000 C   0  0
    1.5759    2.5241    0.0000 O   0  0
    0.9207    3.6483    0.0000 O   0  0
   -2.9655   -1.4931    0.0000 O   0  0
   -2.2172   -2.2448    0.0000 O   0  0
   -2.2172   -0.7448    0.0000 O   0  0
   -1.6724    2.9000    0.0000 O   0  0
   -1.0207    1.7724    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 15 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
 23 29  2  0
 24 30  1  0
 24 31  2  0
  5  9  1  0
 11 16  1  0
 12 13  1  0
M  END
> <Source_Id>
C03794
HMDB00536
DB04418

> <Synonyms>
N6-(1,2-Dicarboxyethyl)-AMP
 Adenylosuccinate
 Adenylosuccinic acid
Adenylsuccinic acid
Adenylosuccinic Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
N6-(1,2-Dicarboxyethyl)-AMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c(NC(CC(=O)O)C(=O)O)ncnc23

> <MMDid>
2680

> <Molecular_Formula>
C14H18N5O11P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.074047

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   20.8941  -14.6788    0.0000 N   0  0
   19.6177  -14.2576    0.0000 C   0  0
   20.0391  -16.9344    0.0000 C   0  0  2  0  0  0
   21.6812  -13.5821    0.0000 C   0  0
   19.6177  -12.9129    0.0000 C   0  0
   18.4342  -14.9329    0.0000 N   0  0
   18.9237  -16.1288    0.0000 O   0  0
   19.6301  -18.1986    0.0000 C   0  0
   20.9004  -12.5100    0.0000 N   0  0
   18.4464  -12.2189    0.0000 C   0  0
   17.2444  -14.1956    0.0000 C   0  0
   17.8331  -16.9159    0.0000 C   0  0  1  0  0  0
   18.2606  -18.1986    0.0000 C   0  0  1  0  0  0
   17.1929  -12.8942    0.0000 N   0  0
   18.4527  -10.8742    0.0000 N   0  0
   16.5504  -16.5193    0.0000 C   0  0
   17.4161  -19.1553    0.0000 O   0  0
   17.2940  -10.1926    0.0000 C   0  0
   15.2057  -16.5193    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  1  6
 15 18  1  0
 16 19  1  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C03795

> <Synonyms>
N6-Methyl-2'-deoxyadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-Methyl-2'-deoxyadenosine

> <Canonical_Smiles>
CNc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](CO)O3

> <MMDid>
2681

> <Molecular_Formula>
C11H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.11749

$$$$

  SciTegic01210910582D

 52 55  0  0  1  0            999 V2000
   -0.6621    3.2724    0.0000 C   0  0  2  0  0  0
   -0.4690    3.9931    0.0000 C   0  0
    0.0586    3.4690    0.0000 O   0  0
   -0.6621    2.5103    0.0000 C   0  0
   -1.3207    3.6517    0.0000 C   0  0
    0.0069    2.1345    0.0000 C   0  0  1  0  0  0
   -1.9724    3.2724    0.0000 C   0  0  1  0  0  0
   -1.3207    4.3931    0.0000 O   0  0
    0.0138    1.3621    0.0000 C   0  0  2  0  0  0
    0.6586    2.5172    0.0000 C   0  0
   -1.9724    2.5103    0.0000 C   0  0  2  0  0  0
   -2.6276    3.6517    0.0000 C   0  0
    2.8724    1.0172    0.0000 O   0  0
   -0.6517    0.9655    0.0000 C   0  0  2  0  0  0
   -2.6379    2.1345    0.0000 C   0  0  2  0  0  0
   -1.3241    2.1345    0.0000 O   0  0
    2.8724   -0.4759    0.0000 C   0  0  1  0  0  0
   -0.6483    0.1931    0.0000 C   0  0  2  0  0  0
   -1.3138    1.4207    0.0000 C   0  0
   -2.6483    1.3690    0.0000 C   0  0  2  0  0  0
   -3.2897    2.5172    0.0000 C   0  0
    2.8724   -1.2276    0.0000 C   0  0  1  0  0  0
    2.2138   -0.1000    0.0000 O   0  0
    0.0069   -0.6414    0.0000 O   0  0
   -1.3172   -0.1931    0.0000 C   0  0  2  0  0  0
   -1.9862    0.9828    0.0000 O   0  0
   -3.3069    0.9966    0.0000 C   0  0
    2.2138   -1.6069    0.0000 C   0  0  2  0  0  0
    3.5276   -1.6069    0.0000 O   0  0
    1.5621   -0.4759    0.0000 C   0  0  1  0  0  0
    0.0034   -2.0414    0.0000 C   0  0  1  0  0  0
   -1.9931    0.1897    0.0000 C   0  0
   -1.3138   -0.9448    0.0000 C   0  0
    1.5621   -1.2276    0.0000 C   0  0
    2.2138   -2.3621    0.0000 N   0  0
    4.2759   -1.6069    0.0000 P   0  0
    0.9103   -0.1000    0.0000 C   0  0
    0.0034   -2.7966    0.0000 C   0  0
   -0.6517   -1.6655    0.0000 O   0  0
   -2.6448   -0.1828    0.0000 O   0  0
    1.5621   -2.7379    0.0000 C   0  0
    2.8690   -2.7379    0.0000 C   0  0
    5.0276   -1.6069    0.0000 O   0  0
    4.2759   -0.8517    0.0000 O   0  0
    4.2759   -2.3621    0.0000 O   0  0
   -0.6517   -3.1759    0.0000 C   0  0  1  0  0  0
   -1.3035   -2.0414    0.0000 C   0  0  2  0  0  0
   -1.3035   -2.7966    0.0000 C   0  0  2  0  0  0
   -0.6552   -3.9310    0.0000 O   0  0
   -1.9483   -1.6655    0.0000 C   0  0
   -1.9483   -3.1759    0.0000 O   0  0
   -1.3035   -4.3035    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  6
  7 11  1  0
  7 12  1  1
  9 13  1  6
  9 14  1  0
 11 15  1  0
 11 16  1  1
 17 13  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 15 21  1  6
 17 22  1  0
 17 23  1  0
 18 24  1  6
 18 25  1  0
 20 26  1  0
 20 27  1  6
 22 28  1  0
 22 29  1  6
 23 30  1  0
 31 24  1  1
 25 32  1  0
 25 33  1  1
 28 34  1  0
 28 35  1  1
 29 36  1  0
 30 37  1  1
 31 38  1  0
 31 39  1  0
 32 40  2  0
 35 41  1  0
 35 42  1  0
 36 43  1  0
 36 44  1  0
 36 45  2  0
 38 46  1  0
 39 47  1  0
 46 48  1  0
 46 49  1  6
 47 50  1  6
 48 51  1  1
 49 52  1  0
  2  3  1  0
 26 32  1  0
 30 34  1  0
 47 48  1  0
M  END
> <Source_Id>
C03796

> <Synonyms>
Oleandomycin 2'-O-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oleandomycin 2'-O-phosphate

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OP(=O)(O)O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O

> <MMDid>
2682

> <Molecular_Formula>
C35H62NO15P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.385711

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   17.5094  -16.1252    0.0000 C   0  0
   17.5094  -14.7235    0.0000 C   0  0
   18.7008  -14.0227    0.0000 C   0  0
   19.9624  -14.7235    0.0000 C   0  0
   19.9624  -16.1252    0.0000 C   0  0
   18.7008  -16.8260    0.0000 C   0  0
   21.2939  -14.3029    0.0000 S   0  0
   22.0649  -15.4243    0.0000 C   0  0
   21.2939  -16.5458    0.0000 N   0  0
   23.4667  -15.4243    0.0000 C   0  0
   24.2979  -16.5682    0.0000 N   0  0
   25.6427  -16.1312    0.0000 C   0  0
   25.6426  -14.7173    0.0000 C   0  0
   24.2978  -14.2803    0.0000 S   0  0
   16.3238  -14.0455    0.0000 O   0  0
   26.7458  -16.9322    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  2 15  1  0
 12 16  2  0
M  END
> <Source_Id>
C03797
OXIDIZED-PHOTINUS-LUCIFERIN

> <Synonyms>
Oxidized Photinus luciferin
oxidized photinus luciferin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oxidized Photinus luciferin

> <Canonical_Smiles>
Oc1ccc2nc(sc2c1)C3=NC(=O)CS3

> <MMDid>
2683

> <Molecular_Formula>
C10H6N2O2S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.98707

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   -2.4621   -0.1759    0.0000 C   0  0  2  0  0  0
   -3.1586    0.2207    0.0000 O   0  0
   -2.4621   -0.9793    0.0000 C   0  0  1  0  0  0
   -1.7655    0.2207    0.0000 O   0  0
   -3.8552   -0.1759    0.0000 C   0  0  1  0  0  0
   -3.1586   -1.3828    0.0000 C   0  0  2  0  0  0
   -1.7655   -1.3828    0.0000 O   0  0
   -0.9586    0.2207    0.0000 P   0  0
   -3.8552   -0.9793    0.0000 C   0  0  2  0  0  0
   -4.5379    0.2207    0.0000 C   0  0
   -3.1552   -2.1862    0.0000 O   0  0
   -0.1552    0.2172    0.0000 O   0  0
   -0.9552    1.0276    0.0000 O   0  0
   -0.9552   -0.5828    0.0000 O   0  0
   -4.5379   -1.3828    0.0000 O   0  0
   -5.1586   -0.2931    0.0000 O   0  0
    0.8552    0.5207    0.0000 C   0  0
    1.5483    0.1207    0.0000 C   0  0
    2.2448    0.5207    0.0000 C   0  0
    2.9414    0.1207    0.0000 C   0  0
    2.2448    1.3241    0.0000 C   0  0
    3.9517    0.6517    0.0000 C   0  0
    4.6483    0.2483    0.0000 C   0  0
    5.3414    0.6517    0.0000 C   0  0
    6.0379    0.2483    0.0000 C   0  0
    5.3414    1.4517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
  6  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  17  18  19  20  21
M  SBL   1  2  16  21
M  SDI   1  4    0.4517   -0.0207    0.4517    0.7897
M  SDI   1  4    3.4000    0.8172    3.4000   -0.0103
M  END
> <Source_Id>
C03799

> <Synonyms>
Polyprenylphosphate-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyprenylphosphate-glucose

> <Canonical_Smiles>
CC(=CCC\C(=C\COP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C)C

> <MMDid>
2684

> <Molecular_Formula>
C16H29O9P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.154922

$$$$

  SciTegic01210910582D

 50 52  0  0  1  0            999 V2000
   -5.2690   -0.7414    0.0000 C   0  0
   -5.2690   -1.3379    0.0000 C   0  0
   -4.7517   -0.4345    0.0000 N   0  0
   -5.7862   -0.4448    0.0000 C   0  0
   -4.7483   -1.6345    0.0000 N   0  0
   -5.7862   -1.6379    0.0000 N   0  0
   -4.2310   -0.7345    0.0000 C   0  0
   -6.3000   -0.7414    0.0000 N   0  0
   -5.7862    0.1448    0.0000 O   0  0
   -4.2276   -1.3379    0.0000 C   0  0
   -6.3000   -1.3379    0.0000 C   0  0
   -3.7241   -0.4379    0.0000 C   0  0
   -6.8103   -1.6310    0.0000 N   0  0
   -3.2103   -0.7345    0.0000 N   0  0
   -2.6931   -0.4345    0.0000 C   0  0
   -2.1828   -0.7310    0.0000 C   0  0
   -2.7000    0.1621    0.0000 C   0  0
   -1.6690   -0.4310    0.0000 C   0  0
   -2.1897    0.4586    0.0000 C   0  0
   -1.6724    0.1621    0.0000 C   0  0
   -1.1586    0.4621    0.0000 C   0  0
   -0.6414    0.1655    0.0000 N   0  0
   -1.1586    1.0552    0.0000 O   0  0
   -0.1276    0.4655    0.0000 C   0  0  1  0  0  0
    0.3862    0.1690    0.0000 C   0  0
   -0.1276    1.0586    0.0000 C   0  0
    0.9034    0.4655    0.0000 C   0  0
    0.3828    1.3552    0.0000 O   0  0
   -0.6448    1.3552    0.0000 O   0  0
    1.4172    0.1724    0.0000 C   0  0
    2.1379    0.4690    0.0000 N   0  0
    1.4172   -0.4241    0.0000 O   0  0
    2.6517    0.1724    0.0000 C   0  0
    3.1655    0.4690    0.0000 C   0  0
    2.6517   -0.4207    0.0000 C   0  0
    3.9207    0.1724    0.0000 N   0  0
    3.1655    1.0621    0.0000 O   0  0
    3.1655   -0.7207    0.0000 C   0  0
    4.4345    0.4690    0.0000 C   0  0
    3.1655   -1.3138    0.0000 C   0  0
    4.4345    1.0621    0.0000 C   0  0
    4.9517    0.1724    0.0000 C   0  0
    3.6828   -1.6103    0.0000 O   0  0
    2.6517   -1.6103    0.0000 O   0  0
    4.9517    1.3621    0.0000 C   0  0
    5.4655    0.4690    0.0000 O   0  0
    4.9517   -0.4207    0.0000 O   0  0
    4.9517    1.9552    0.0000 C   0  0
    5.4655    2.2517    0.0000 O   0  0
    4.4345    2.2517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  2  0
 35 38  1  0
 36 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  2  0
 41 45  1  0
 42 46  1  0
 42 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  0
  7 10  1  0
  8 11  1  0
 19 20  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9  31  33  34  35  37  38  40  43  44
M  SBL   1  2  30  35
M  SDI   1  4    1.6724    0.0310    1.6724    0.6310
M  SDI   1  4    3.4207    0.6414    3.4207    0.0310
M  END
> <Source_Id>
C03801

> <Synonyms>
Pteroylpoly-gamma-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pteroylpoly-gamma-glutamate

> <Canonical_Smiles>
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)nc2C(=O)N1

> <MMDid>
2685

> <Molecular_Formula>
C29H33N9O12

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.224871

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
    0.3586   -0.2069    0.0000 C   0  0  1  0  0  0
   -0.3621    0.2103    0.0000 C   0  0
    1.0724    0.2103    0.0000 C   0  0
    0.3586   -1.0345    0.0000 O   0  0
   -1.0793   -0.2069    0.0000 S   0  0
   -0.3621    1.0379    0.0000 O   0  0
    1.7966   -0.2069    0.0000 O   0  0
   -1.7828    0.1966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C03804

> <Synonyms>
S-Methyl-1-thio-D-glycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Methyl-1-thio-D-glycerate

> <Canonical_Smiles>
CSC(=O)[C@H](O)CO

> <MMDid>
2686

> <Molecular_Formula>
C4H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.019416

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
   15.4099  -14.1047    0.0000 O   0  0
   15.4033  -12.6986    0.0000 C   0  0
   14.1917  -14.8110    0.0000 C   0  0
   16.6215  -11.9925    0.0000 C   0  0
   14.1851  -11.9859    0.0000 O   0  0
   14.1917  -16.2235    0.0000 C   0  0
   17.8460  -12.6986    0.0000 C   0  0
   14.1917  -17.6230    0.0000 C   0  0
   15.5978  -16.2235    0.0000 O   0  0
   19.0642  -11.9925    0.0000 C   0  0
   15.4099  -18.3293    0.0000 O   0  0
   20.2824  -12.6986    0.0000 C   0  0
   16.8223  -18.3293    0.0000 P   0  0
   21.5070  -11.9925    0.0000 C   0  0
   16.7898  -19.7095    0.0000 O   0  0
   16.7847  -16.9428    0.0000 O   0  0
   18.0276  -18.3098    0.0000 O   0  0
   22.7251  -12.6986    0.0000 C   0  0
   23.9431  -11.9925    0.0000 C   0  0
   23.9431  -10.5864    0.0000 C   0  0
   22.7251   -9.8801    0.0000 C   0  0
   21.5070  -10.5864    0.0000 C   0  0
   20.2824   -9.8801    0.0000 C   0  0
   19.0642  -10.5864    0.0000 C   0  0
   17.8460   -9.8801    0.0000 C   0  0
   16.6215  -10.5864    0.0000 C   0  0
   15.4033   -9.8801    0.0000 C   0  0
   14.1787  -10.5864    0.0000 C   0  0
   12.9606   -9.8801    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C03805
HMDB11133

> <Synonyms>
Stearoylglycerone phosphate
1-octadecanoyl-glycerone-3-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stearoylglycerone phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O

> <MMDid>
2687

> <Molecular_Formula>
C21H41O7P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.258992

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   18.9723  -14.0522    0.0000 C   0  0  1  0  0  0
   17.7631  -13.3512    0.0000 C   0  0  1  0  0  0
   20.1943  -13.3512    0.0000 C   0  0  2  0  0  0
   18.9723  -15.4479    0.0000 O   0  0
   17.7631  -11.9490    0.0000 C   0  0  2  0  0  0
   16.5604  -14.0522    0.0000 O   0  0
   20.1943  -11.9490    0.0000 C   0  0  2  0  0  0
   21.4099  -14.0522    0.0000 O   0  0
   18.9723  -16.8436    0.0000 P   0  0
   18.9723  -11.2480    0.0000 O   0  0
   16.5604  -11.2480    0.0000 C   0  0
   21.4099  -11.2480    0.0000 O   0  0
   20.3743  -16.8436    0.0000 O   0  0
   17.5765  -16.8436    0.0000 O   0  0
   18.9723  -18.2457    0.0000 O   0  0
   15.4927  -12.1549    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
  7 10  1  0
M  END
> <Source_Id>
C03811

> <Synonyms>
alpha-D-Glucose 3-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Glucose 3-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O

> <MMDid>
2688

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   19.5879  -15.1200    0.0000 C   0  0
   18.4475  -14.4622    0.0000 C   0  0
   19.5879  -16.4354    0.0000 C   0  0
   20.7162  -14.4622    0.0000 N   0  0
   17.3071  -15.1200    0.0000 C   0  0  1  0  0  0
   21.8568  -16.4354    0.0000 N   0  0
   21.8568  -15.1259    0.0000 C   0  0
   16.1726  -14.4622    0.0000 C   0  0
   17.3071  -16.4294    0.0000 O   0  0
   16.1726  -13.1468    0.0000 O   0  0
   15.0382  -15.1200    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  2  0
M  END
> <Source_Id>
C03817

> <Synonyms>
(S)-3-(Imidazol-5-yl)lactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-3-(Imidazol-5-yl)lactate

> <Canonical_Smiles>
O[C@@H](Cc1cnc[nH]1)C(=O)O

> <MMDid>
2689

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.5448   -0.6138    0.0000 C   0  0
    0.1690   -1.0241    0.0000 N   0  0
   -1.2586   -1.0241    0.0000 C   0  0
   -0.5448    0.2103    0.0000 C   0  0
    0.8828   -0.6103    0.0000 C   0  0
   -1.9759   -0.6138    0.0000 C   0  0
   -1.2586    0.6241    0.0000 C   0  0
    1.5931   -1.0241    0.0000 C   0  0
    0.8759    0.2103    0.0000 C   0  0
   -1.9759    0.2103    0.0000 C   0  0
   -2.6897   -1.0276    0.0000 Cl  0  0
   -1.2586    1.4483    0.0000 Cl  0  0
    2.3069   -0.6103    0.0000 C   0  0
    1.5931    0.6241    0.0000 C   0  0
   -2.6897    0.6241    0.0000 O   0  0
    2.3069    0.2138    0.0000 C   0  0
    3.0207    0.6276    0.0000 O   0  5
    1.4448    1.7552    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 13 16  2  0
 16 17  1  0
  7 10  1  0
 14 16  1  0
M  CHG  2  17  -1  18   1
M  END
> <Source_Id>
C03822

> <Synonyms>
2,6-Dichlorophenolindophenol sodium salt
 2,6-Dichloroindophenol sodium salt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorophenolindophenol sodium salt

> <Canonical_Smiles>
[Na+].[O-]c1ccc(cc1)N=C2C=C(Cl)C(=O)C(=C2)Cl

> <MMDid>
2690

> <Molecular_Formula>
C12H6Cl2NNaO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.96732942

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.1355  -12.8035    0.0000 C   0  0
   17.9009  -12.2244    0.0000 C   0  0
   19.1355  -13.8600    0.0000 C   0  0
   20.3448  -12.3071    0.0000 N   0  0
   16.5071  -12.9754    0.0000 C   0  0
   18.1999  -14.3628    0.0000 O   0  0
   20.1857  -14.4200    0.0000 O   0  0
   16.5133  -15.2284    0.0000 C   0  0
   17.7291  -15.9157    0.0000 C   0  0
   17.7418  -17.3031    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C03824
HMDB01280

> <Synonyms>
2-Aminomuconate semialdehyde
 2-Aminomuconate 6-semialdehyde
2-Aminomuconic acid semialdehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Aminomuconate semialdehyde

> <Canonical_Smiles>
N\C(=C\C=C/C=O)\C(=O)O

> <MMDid>
2691

> <Molecular_Formula>
C6H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.042594

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   14.7700  -14.4200    0.0000 O   0  0
   15.9824  -15.1200    0.0000 C   0  0
   17.1949  -14.4200    0.0000 C   0  0
   18.4073  -15.1200    0.0000 C   0  0
   19.6197  -14.4200    0.0000 C   0  0  1  0  0  0
   20.8322  -15.1200    0.0000 C   0  0
   22.0446  -14.4200    0.0000 O   0  0
   15.9824  -16.5200    0.0000 O   0  0
   17.1949  -13.0200    0.0000 O   0  0
   19.6197  -13.0200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  3  9  2  0
  5 10  1  6
M  END
> <Source_Id>
C03826

> <Synonyms>
2-Dehydro-3-deoxy-D-xylonate
 2-Dehydro-3-deoxy-D-arabinonate
 2-Dehydro-3-deoxy-D-pentonate
 (4S)-4,5-Dihydroxy-2-oxopentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-D-xylonate

> <Canonical_Smiles>
OC[C@@H](O)CC(=O)C(=O)O

> <MMDid>
2692

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   28.4200  -19.9500    0.0000 C   0  0
   29.6100  -20.6500    0.0000 C   0  0  1  0  0  0
   27.2300  -20.6500    0.0000 C   0  0
   30.8700  -19.9500    0.0000 C   0  0  2  0  0  0
   29.6100  -22.0500    0.0000 O   0  0
   25.9700  -19.9500    0.0000 C   0  0
   27.2300  -22.0500    0.0000 O   0  0
   32.0600  -20.6500    0.0000 C   0  0
   30.8700  -18.5500    0.0000 O   0  0
   24.7800  -20.6500    0.0000 O   0  0
   25.9700  -18.5500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  1
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
C03827

> <Synonyms>
2-Dehydro-3-deoxy-L-fuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-L-fuconate

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)CC(=O)C(=O)O

> <MMDid>
2693

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   18.6079  -14.0482    0.0000 C   0  0  1  0  0  0
   18.6079  -15.4455    0.0000 C   0  0  1  0  0  0
   19.8186  -13.3463    0.0000 C   0  0  2  0  0  0
   17.4103  -13.3463    0.0000 O   0  0
   19.8186  -16.1475    0.0000 C   0  0  2  0  0  0
   17.4103  -16.1475    0.0000 O   0  0
   21.0422  -14.0482    0.0000 C   0  0  1  0  0  0
   19.8186  -11.9488    0.0000 O   0  0
   16.0000  -13.3463    0.0000 P   0  0
   21.0422  -15.4455    0.0000 C   0  0
   19.8186  -17.5449    0.0000 N   0  0
   22.2592  -13.3463    0.0000 N   0  0
   14.6025  -13.3463    0.0000 O   0  0
   16.0000  -11.9425    0.0000 O   0  0
   16.0634  -14.7437    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  7 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  2  0
  7 10  1  0
M  END
> <Source_Id>
C03828

> <Synonyms>
2-Deoxystreptamine phospahte

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxystreptamine phospahte

> <Canonical_Smiles>
N[C@@H]1C[C@H](N)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
2694

> <Molecular_Formula>
C6H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.066775

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   16.1077  -14.7322    0.0000 S   0  0  2  0  0  0
   17.5365  -14.7260    0.0000 C   0  0
   14.4584  -14.7386    0.0000 C   0  0
   16.1329  -13.3600    0.0000 N   0  0
   16.0887  -16.0918    0.0000 O   0  0
   18.8333  -14.2601    0.0000 C   0  0
   19.9726  -15.0281    0.0000 C   0  0  1  0  0  0
   21.2694  -14.5686    0.0000 C   0  0
   19.9978  -16.5851    0.0000 N   0  0
   22.3835  -15.3616    0.0000 O   0  0
   21.2694  -13.2214    0.0000 O   0  0
  1  2  1  6
  1  3  1  1
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C03829

> <Synonyms>
2S,5S-Methionine sulfoximine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2S,5S-Methionine sulfoximine

> <Canonical_Smiles>
C[S@@](=N)(=O)CC[C@H](N)C(=O)O

> <MMDid>
2695

> <Molecular_Formula>
C5H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.056864

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   18.4037  -13.4538    0.0000 C   0  0
   18.4037  -14.8521    0.0000 C   0  0
   17.1896  -12.7673    0.0000 C   0  0
   19.6113  -12.7482    0.0000 C   0  0
   17.1896  -15.5640    0.0000 C   0  0
   19.6240  -15.5577    0.0000 C   0  0
   15.9883  -13.4538    0.0000 C   0  0
   20.8317  -13.4473    0.0000 C   0  0
   15.9883  -14.8521    0.0000 C   0  0
   17.2533  -16.9433    0.0000 O   0  0
   20.8444  -14.8586    0.0000 O   0  0
   19.6177  -16.9369    0.0000 O   0  0
   14.7933  -12.7673    0.0000 O   0  0
   22.0712  -12.6910    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C03830

> <Synonyms>
3,4-Dehydro-6-hydroxymellein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dehydro-6-hydroxymellein

> <Canonical_Smiles>
CC1=Cc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
2696

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.1241    0.0655    0.0000 C   0  0
    0.8414   -0.3448    0.0000 O   0  0
   -0.5897   -0.3448    0.0000 C   0  0
    0.1241    0.8966    0.0000 C   0  0
    1.5586   -0.7586    0.0000 C   0  0
   -1.3103    0.0655    0.0000 C   0  0
   -0.5862   -1.1759    0.0000 I   0  0
   -0.5897    1.3138    0.0000 C   0  0
    0.8414    1.3138    0.0000 I   0  0
    2.2724   -0.3414    0.0000 C   0  0
    1.5586   -1.5828    0.0000 C   0  0
   -1.3103    0.8966    0.0000 C   0  0
    2.9862   -0.7552    0.0000 C   0  0
    2.2759   -1.9931    0.0000 C   0  0
   -2.0241    1.3138    0.0000 C   0  0
    2.9897   -1.5793    0.0000 C   0  0
    3.7034   -0.3379    0.0000 I   0  0
   -2.7414    0.9000    0.0000 C   0  0
    3.7069   -1.9897    0.0000 O   0  0
   -3.4586    1.3172    0.0000 C   0  0
   -2.7448    0.0724    0.0000 O   0  0
   -4.1759    0.9034    0.0000 O   0  0
   -3.4586    2.1448    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
 18 21  2  0
 20 22  1  0
 20 23  2  0
  8 12  1  0
 14 16  2  0
M  END
> <Source_Id>
C03832

> <Synonyms>
3,5,3'-Triiodothyropyruvate
 3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5,3'-Triiodothyropyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1

> <MMDid>
2697

> <Molecular_Formula>
C15H9I3O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.758404

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.0724    0.1621    0.0000 C   0  0
    0.5897   -0.2207    0.0000 C   0  0
   -0.7310   -0.2241    0.0000 C   0  0
   -0.0586    0.9793    0.0000 C   0  0
    1.2552    0.1690    0.0000 C   0  0
    0.5931   -0.9862    0.0000 C   0  0
   -0.7310   -0.9828    0.0000 C   0  0
   -1.3897    0.1517    0.0000 C   0  0
   -0.7276    0.6483    0.0000 C   0  0
    0.5862    1.3172    0.0000 C   0  0
    1.2552    0.9379    0.0000 C   0  0
    1.9828   -0.0655    0.0000 C   0  0
   -0.0690   -1.3621    0.0000 C   0  0
   -1.3897   -1.3655    0.0000 C   0  0
   -2.0379   -0.2241    0.0000 C   0  0
    1.9897    1.1724    0.0000 C   0  0
    1.2517    1.6897    0.0000 C   0  0
    2.4310    0.5448    0.0000 C   0  0
   -2.0379   -0.9828    0.0000 C   0  0  2  0  0  0
   -2.6897   -1.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  1  1
  7 13  2  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C03836
C03836

> <Synonyms>
3beta-Hydroxy-delta5-steroid
3beta-Hydroxy-delta5-steroid

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxy-delta5-steroid

> <Canonical_Smiles>
CC12CCCC1C3CC=C4C[C@@H](O)CCC4(C)C3CC2

> <MMDid>
2698

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.5276   -0.4690    0.0000 C   0  0
    0.5276    0.3621    0.0000 C   0  0
    1.2517   -0.8724    0.0000 C   0  0
   -0.1897   -0.8759    0.0000 C   0  0
   -0.1897    0.7724    0.0000 C   0  0
    1.2414    0.7828    0.0000 O   0  0
    1.9759   -0.4724    0.0000 C   0  0
    1.2517   -1.6931    0.0000 C   0  0
   -0.8931   -0.4690    0.0000 C   0  0
   -0.8931    0.3621    0.0000 C   0  0
    1.9621    0.3655    0.0000 C   0  0
   -1.5966    0.7724    0.0000 O   0  0
    2.6759    0.7793    0.0000 O   0  0
   -2.3103    0.3517    0.0000 C   0  0
   -3.0310    0.7690    0.0000 C   0  0
   -2.3069   -0.4724    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C03837
CPD-181

> <Synonyms>
4-Methylumbelliferyl acetate
4-methylumbelliferyl acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Methylumbelliferyl acetate

> <Canonical_Smiles>
CC(=O)Oc1ccc2C(=CC(=O)Oc2c1)C

> <MMDid>
2699

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   -0.2966   -0.3862    0.0000 C   0  0  1  0  0  0
    0.1897   -0.0345    0.0000 O   0  0
   -0.1103   -0.9586    0.0000 C   0  0
   -0.8207   -0.0828    0.0000 C   0  0
    0.6724   -0.3862    0.0000 C   0  0  2  0  0  0
    0.4897   -0.9586    0.0000 C   0  0
   -0.4207   -1.4759    0.0000 O   0  0
   -0.9793    0.5000    0.0000 O   0  0
    1.1897   -0.0793    0.0000 N   0  0
    0.7793   -1.4759    0.0000 O   0  0
   -1.5793    0.5034    0.0000 P   0  0
    1.3379    0.5000    0.0000 C   0  0
   -2.1793    0.5069    0.0000 O   0  0
   -1.5828    1.1035    0.0000 O   0  0
   -1.5828   -0.0966    0.0000 O   0  0
    1.9172    0.6552    0.0000 C   0  0
    0.9138    0.9241    0.0000 O   0  0
    2.0655    1.2345    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 16 18  1  0
  5  6  1  0
M  END
> <Source_Id>
C03838

> <Synonyms>
5'-Phosphoribosylglycinamide
 GAR
 N1-(5-Phospho-D-ribosyl)glycinamide
 Glycinamide ribonucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Phosphoribosylglycinamide

> <Canonical_Smiles>
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)C(O)C1O

> <MMDid>
2700

> <Molecular_Formula>
C7H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.056605

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   18.4548  -14.0595    0.0000 C   0  0
   18.4548  -15.4561    0.0000 C   0  0
   19.6609  -13.3485    0.0000 C   0  0
   17.2423  -13.3674    0.0000 C   0  0
   19.6736  -16.1544    0.0000 C   0  0
   17.2423  -16.1608    0.0000 C   0  0
   20.8798  -14.0468    0.0000 C   0  0
   19.6546  -11.9708    0.0000 O   0  0
   16.0423  -14.0595    0.0000 C   0  0
   20.8925  -15.5831    0.0000 C   0  0
   19.6673  -17.5385    0.0000 O   0  0
   16.0423  -15.4561    0.0000 C   0  0
   17.2359  -17.5385    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C03840
CPD-4041

> <Synonyms>
5-Hydroxy-1,4-naphthoquinone
 Juglone
juglone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Hydroxy-1,4-naphthoquinone

> <Canonical_Smiles>
Oc1cccc2C(=O)C=CC(=O)c12

> <MMDid>
2701

> <Molecular_Formula>
C10H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.031695

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   14.7171   -7.4272    0.0000 C   0  0
   15.1506   -6.7815    0.0000 C   0  0
   13.7296   -8.2857    0.0000 C   0  0
   15.6612   -7.5940    0.0000 C   0  0
   14.4738   -6.8360    0.0000 C   0  0
   15.1506   -8.1549    0.0000 C   0  0
   14.8797   -6.2087    0.0000 C   0  0
   15.6068   -6.4796    0.0000 C   0  0
   14.3381   -8.7469    0.0000 C   0  0
   16.1216   -8.4258    0.0000 C   0  0  2  0  0  0
   14.1333   -7.6375    0.0000 O   0  0
   16.7103   -8.8959    0.0000 O   0  0
   12.9852   -8.4185    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  1  2  1  0
 10 12  1  1
  1  4  1  0
  3 13  2  0
M  END
> <Source_Id>
C03843

> <Synonyms>
5-exo-Hydroxy-1,2-campholide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-exo-Hydroxy-1,2-campholide

> <Canonical_Smiles>
CC1(C)C2CC(=O)OC1(C)C[C@H]2O

> <MMDid>
2702

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   40.4678  -17.2618    0.0000 C   0  0  1  0  0  0
   40.4678  -18.6542    0.0000 C   0  0  1  0  0  0
   39.2589  -16.5718    0.0000 C   0  0  2  0  0  0
   41.6578  -16.5718    0.0000 O   0  0
   39.2589  -19.3569    0.0000 C   0  0  2  0  0  0
   41.6578  -19.3378    0.0000 O   0  0
   38.0626  -17.2618    0.0000 C   0  0  2  0  0  0
   39.2524  -15.1982    0.0000 O   0  0
   43.0061  -17.4580    0.0000 C   0  0
   38.0626  -18.6542    0.0000 C   0  0  2  0  0  0
   39.2524  -20.7303    0.0000 O   0  0
   36.8726  -16.5718    0.0000 O   0  0
   36.8726  -19.3378    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  6
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C03844

> <Synonyms>
D-Pinitol
 1D-3-O-Methyl-chiro-inositol
 5D-5-O-Methyl-chiro-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Pinitol

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
2703

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   18.4389  -15.4613    0.0000 C   0  0  1  0  0  0
   17.2413  -16.1577    0.0000 C   0  0
   18.4447  -14.0886    0.0000 C   0  0  1  0  0  0
   20.8272  -15.4671    0.0000 C   0  0
   16.0567  -15.4801    0.0000 C   0  0
   17.2016  -17.5960    0.0000 C   0  0
   19.6353  -13.3979    0.0000 C   0  0  2  0  0  0
   17.2355  -13.4039    0.0000 C   0  0
   18.3969  -12.6199    0.0000 C   0  0
   20.8331  -14.0943    0.0000 C   0  0
   14.8835  -16.1694    0.0000 C   0  0  2  0  0  0
   16.0450  -14.1002    0.0000 C   0  0
   16.0683  -18.2094    0.0000 C   0  0
   19.6412  -12.0543    0.0000 C   0  0  1  0  0  0
   14.8835  -17.5318    0.0000 C   0  0  1  0  0  0
   13.6976  -15.4976    0.0000 C   0  0
   14.9406  -14.7486    0.0000 C   0  0
   20.8084  -11.3813    0.0000 C   0  0
   18.4012  -11.2776    0.0000 C   0  0
   13.6976  -18.2154    0.0000 C   0  0
   12.5361  -16.1694    0.0000 C   0  0
   21.9769  -12.0602    0.0000 C   0  0
   12.5361  -17.5318    0.0000 C   0  0  2  0  0  0
   23.1441  -11.3870    0.0000 C   0  0
   11.3690  -18.1977    0.0000 O   0  0
   24.3055  -12.0719    0.0000 C   0  0
   25.4669  -11.3987    0.0000 C   0  0
   24.2996  -13.4096    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C03845
HMDB06541
HMDB06841
LMST01010096
M_zymstnl_r

> <Synonyms>
5alpha-Cholest-8-en-3beta-ol
 Zymostenol
 Cholestenol
Zymostenol
5a-Cholest-8-en-3b-ol
LMST01010096
Zymostenol

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Cholest-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3

> <MMDid>
2704

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.3193  -15.1160    0.0000 C   0  0
   20.4905  -14.4369    0.0000 C   0  0
   18.1480  -14.4369    0.0000 C   0  0
   21.6679  -15.1160    0.0000 C   0  0
   20.4905  -13.0849    0.0000 N   0  0
   16.9706  -15.1160    0.0000 C   0  0
   22.8392  -14.4369    0.0000 C   0  0
   15.2199  -14.3870    0.0000 N   0  0
   24.0103  -15.1221    0.0000 O   0  0
   22.8329  -13.0849    0.0000 O   0  0
   14.0487  -15.0598    0.0000 C   0  0
   12.8776  -14.3809    0.0000 C   0  0
   14.0487  -16.4181    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C03846
3-AMINO-6-ACETAMIDOHEXANOATE

> <Synonyms>
6-Acetamido-3-aminohexanoate
3-amino-6-acetamidohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Acetamido-3-aminohexanoate

> <Canonical_Smiles>
CC(=O)NCCCC(N)CC(=O)O

> <MMDid>
2705

> <Molecular_Formula>
C8H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.116093

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   20.2077  -13.0942    0.0000 C   0  0  1  0  0  0
   19.0726  -12.2770    0.0000 O   0  0
   21.3335  -14.1760    0.0000 O   0  0
   19.7472  -14.4368    0.0000 C   0  0  2  0  0  0
   21.5567  -12.5325    0.0000 C   0  0
   17.8987  -13.1266    0.0000 C   0  0  1  0  0  0
   22.5594  -14.8830    0.0000 C   0  0  1  0  0  0
   18.3332  -14.4368    0.0000 C   0  0  1  0  0  0
   20.4945  -15.5213    0.0000 O   0  0
   21.8615  -11.1512    0.0000 O   0  0
   16.9129  -12.1083    0.0000 C   0  0
   23.7916  -14.1760    0.0000 O   0  0
   22.5594  -16.2904    0.0000 C   0  0  1  0  0  0
   17.7508  -15.5562    0.0000 O   0  0
   15.4823  -12.2915    0.0000 O   0  0
   25.0110  -14.8830    0.0000 C   0  0  1  0  0  0
   23.7916  -17.0039    0.0000 C   0  0  2  0  0  0
   21.3335  -17.0039    0.0000 O   0  0
   14.2629  -12.9985    0.0000 C   0  0  1  0  0  0
   25.0110  -16.2904    0.0000 C   0  0  2  0  0  0
   26.2174  -14.1760    0.0000 C   0  0
   23.7916  -18.3411    0.0000 O   0  0
   13.0305  -12.2915    0.0000 O   0  0
   14.2629  -14.4124    0.0000 C   0  0  1  0  0  0
   26.2174  -17.0039    0.0000 O   0  0
   27.3004  -15.0904    0.0000 O   0  0
   11.8048  -12.9985    0.0000 C   0  0  1  0  0  0
   13.0305  -15.1194    0.0000 C   0  0  2  0  0  0
   15.2085  -15.0534    0.0000 O   0  0
   11.8048  -14.4124    0.0000 C   0  0  1  0  0  0
   10.5984  -12.2915    0.0000 C   0  0
   13.0305  -16.5268    0.0000 O   0  0
   10.5984  -15.1194    0.0000 O   0  0
    9.5218  -13.2060    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  6
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  0
  8 14  1  6
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  1
 19 15  1  6
 16 20  1  0
 16 21  1  6
 17 22  1  6
 19 23  1  0
 19 24  1  0
 20 25  1  1
 21 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  1
 31 34  1  0
  6  8  1  0
 17 20  1  0
 28 30  1  0
M  END
> <Source_Id>
C03848

> <Synonyms>
6F-alpha-D-Galactosylsucrose
 Planteose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6F-alpha-D-Galactosylsucrose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2706

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    0.8828   -0.4172    0.0000 C   0  0  1  0  0  0
    1.2138    0.7069    0.0000 N   0  0
    0.6552   -1.1207    0.0000 C   0  0  1  0  0  0
    0.2621    0.0310    0.0000 O   0  0
    0.4931    0.9345    0.0000 C   0  0
    1.6552    1.3103    0.0000 C   0  0
   -0.1069   -1.1207    0.0000 C   0  0  1  0  0  0
    1.1000   -1.7241    0.0000 O   0  0
   -0.3448   -0.4069    0.0000 C   0  0  1  0  0  0
    0.4931    1.6931    0.0000 C   0  0
   -0.1655    0.5517    0.0000 N   0  0
    1.2172    1.9276    0.0000 N   0  0
   -0.5379   -1.7310    0.0000 O   0  0
    1.8483   -1.7241    0.0000 P   0  0
   -1.0931    0.2310    0.0000 C   0  0
   -0.1655    2.0690    0.0000 C   0  0
   -0.8138    0.9345    0.0000 C   0  0
    2.6000   -1.7241    0.0000 O   0  0
    1.8448   -2.4724    0.0000 O   0  0
    1.8483   -0.9724    0.0000 O   0  0
   -1.6310   -0.2966    0.0000 O   0  0
   -0.8138    1.6931    0.0000 N   0  0
   -0.1655    2.8172    0.0000 N   0  0
   -2.3793   -0.2966    0.0000 P   0  0
   -2.3828   -1.0483    0.0000 O   0  0
   -3.1310   -0.2966    0.0000 O   0  0
   -2.3828    0.4517    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
M  END
> <Source_Id>
C03850

> <Synonyms>
Adenosine 2',5'-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine 2',5'-bisphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
2707

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   24.1261  -15.3769    0.0000 N   0  0
   25.1991  -16.1176    0.0000 C   0  0
   22.8432  -15.7968    0.0000 C   0  0  2  0  0  0
   24.6101  -13.9773    0.0000 C   0  0
   26.4354  -15.2077    0.0000 C   0  0
   25.3332  -17.5403    0.0000 N   0  0
   21.7002  -14.9395    0.0000 O   0  0
   22.4116  -17.0506    0.0000 C   0  0  1  0  0  0
   26.0623  -13.9832    0.0000 N   0  0
   27.6951  -15.7618    0.0000 C   0  0
   26.6628  -18.1293    0.0000 C   0  0
   20.5923  -15.7384    0.0000 C   0  0  1  0  0  0
   21.0237  -17.0506    0.0000 C   0  0  1  0  0  0
   23.0707  -18.1877    0.0000 O   0  0
   27.8583  -17.2547    0.0000 N   0  0
   28.8029  -14.9338    0.0000 N   0  0
   19.2685  -15.3070    0.0000 C   0  0
   20.5747  -18.3744    0.0000 O   0  0
   18.2305  -16.2341    0.0000 O   0  0
   16.8309  -16.2341    0.0000 P   0  0
   15.4373  -16.2341    0.0000 N   0  0
   16.8252  -17.6337    0.0000 O   0  0
   16.8252  -14.8404    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C03851

> <Synonyms>
Adenosine 5'-phosphoramidate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine 5'-phosphoramidate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(N)O)[C@@H](O)[C@H]3O

> <MMDid>
2708

> <Molecular_Formula>
C10H15N6O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.079071

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.4655   -0.3483    0.0000 C   0  0
   -0.1966    0.0345    0.0000 C   0  0
    1.1310    0.0414    0.0000 C   0  0
    0.4724   -1.1138    0.0000 C   0  0
   -0.8552   -0.3517    0.0000 C   0  0
   -0.2034    0.8000    0.0000 C   0  0
    1.1345    0.8103    0.0000 C   0  0
    2.4621    0.0345    0.0000 C   0  0
   -0.1931   -1.4897    0.0000 C   0  0
   -0.8552   -1.1103    0.0000 C   0  0
   -1.5103    0.0241    0.0000 C   0  0
   -0.8621    0.4241    0.0000 C   0  0
    0.4621    1.1897    0.0000 C   0  0
    1.8000    1.1931    0.0000 C   0  0  2  0  0  0
    1.1310    1.5586    0.0000 C   0  0
    2.4655    0.8034    0.0000 C   0  0
   -1.5103   -1.4931    0.0000 C   0  0
   -2.1621   -0.3517    0.0000 C   0  0
    1.8035    1.9414    0.0000 O   0  0
   -2.1621   -1.1103    0.0000 C   0  0  1  0  0  0
   -2.8138   -1.4828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  1  6
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C03852

> <Synonyms>
Androstan-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androstan-3alpha,17beta-diol

> <Canonical_Smiles>
CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CC[C@@H]2O

> <MMDid>
2709

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
    0.0207    1.9966    0.0000 P   0  0
   -0.7310    1.9966    0.0000 O   0  0
    0.7655    1.9966    0.0000 O   0  0
    0.0241    2.7414    0.0000 O   0  0
    0.0207    1.2448    0.0000 O   0  0
   -1.3793    1.6241    0.0000 C   0  0
    1.4172    1.6207    0.0000 C   0  0
   -1.3793    0.8759    0.0000 C   0  0
    1.4172    0.8724    0.0000 C   0  0
   -0.7310    0.5000    0.0000 C   0  0
   -2.0310    0.5000    0.0000 O   0  0
    0.7655    0.4966    0.0000 C   0  0
    2.0655    0.4966    0.0000 O   0  0
   -0.7310   -0.2483    0.0000 O   0  0
    0.7655   -0.2552    0.0000 O   0  0
   -0.7345   -0.9966    0.0000 P   0  0
    0.0138   -0.9966    0.0000 O   0  0
   -1.4828   -0.9931    0.0000 O   0  0
   -0.7345   -1.7448    0.0000 O   0  0
    0.6621   -1.3690    0.0000 C   0  0
    0.6621   -2.1207    0.0000 C   0  0
    0.0138   -2.4966    0.0000 C   0  0
    1.3103   -2.4966    0.0000 O   0  0
    0.0138   -3.2448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C03853

> <Synonyms>
Bis(glycerophospho)-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(glycerophospho)-glycerol

> <Canonical_Smiles>
OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
2710

> <Molecular_Formula>
C9H22O13P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.053569

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
    1.0862   -0.0345    0.0000 C   0  0  2  0  0  0
    0.4241    0.3448    0.0000 C   0  0  1  0  0  0
    1.7517    0.3552    0.0000 C   0  0  1  0  0  0
    1.0759   -0.8517    0.0000 C   0  0
   -0.2345   -0.0379    0.0000 C   0  0  2  0  0  0
    0.4172    1.1138    0.0000 C   0  0
    1.7552    1.1207    0.0000 C   0  0  2  0  0  0
    3.0828    0.3483    0.0000 C   0  0
    0.4276   -1.1793    0.0000 C   0  0
   -0.2345   -0.7966    0.0000 C   0  0
   -0.8931    0.3345    0.0000 C   0  0
   -0.2379    0.7103    0.0000 C   0  0
    1.0828    1.5035    0.0000 C   0  0
    2.4207    1.5069    0.0000 C   0  0  2  0  0  0
    1.7517    1.8724    0.0000 C   0  0
    3.0828    1.1172    0.0000 C   0  0
   -0.8931   -1.1793    0.0000 C   0  0
   -1.5414   -0.0379    0.0000 C   0  0
    2.4207    2.2552    0.0000 C   0  0  1  0  0  0
   -1.5414   -0.7966    0.0000 C   0  0  2  0  0  0
    3.0690    2.6345    0.0000 C   0  0
    1.7690    2.6276    0.0000 C   0  0
   -2.1966   -1.1690    0.0000 O   0  0
    3.7207    2.2621    0.0000 C   0  0
   -2.8448   -1.5448    0.0000 C   0  0  2  0  0  0
    4.3690    2.6414    0.0000 C   0  0
   -3.5000   -1.1690    0.0000 O   0  0
   -2.8448   -2.2966    0.0000 C   0  0  1  0  0  0
    5.0207    2.2690    0.0000 C   0  0
   -4.1517   -1.5448    0.0000 C   0  0  1  0  0  0
   -3.5000   -2.6690    0.0000 C   0  0  2  0  0  0
   -2.1966   -2.6690    0.0000 O   0  0
    5.6655    2.6483    0.0000 C   0  0
    5.0241    1.5172    0.0000 C   0  0
   -4.1517   -2.2966    0.0000 C   0  0  2  0  0  0
   -4.7931   -1.1690    0.0000 C   0  0
   -3.5000   -3.4172    0.0000 O   0  0
   -4.7931   -2.6690    0.0000 O   0  0
   -5.3655   -1.6552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  0
 25 23  1  1
 24 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  6
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  1
 31 37  1  1
 35 38  1  6
 36 39  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  1
 18 20  1  0
 31 35  1  0
M  END
> <Source_Id>
C03855

> <Synonyms>
Cholesteryl-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cholesteryl-beta-D-glucoside

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
2711

> <Molecular_Formula>
C33H56O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.40769

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   16.1294  -14.5986    0.0000 C   0  0  1  0  0  0
   14.9642  -13.7554    0.0000 O   0  0
   15.7110  -15.8926    0.0000 C   0  0  2  0  0  0
   17.1209  -13.5879    0.0000 C   0  0
   17.4106  -15.0622    0.0000 O   0  0
   13.8441  -14.5663    0.0000 C   0  0  1  0  0  0
   14.2948  -15.8926    0.0000 C   0  0  1  0  0  0
   16.5351  -17.0320    0.0000 O   0  0
   18.4020  -14.1803    0.0000 O   0  0
   12.5052  -14.1480    0.0000 C   0  0
   13.4836  -17.0385    0.0000 O   0  0
   19.2518  -13.0665    0.0000 C   0  0
   11.6617  -15.2618    0.0000 O   0  0
   20.5907  -13.4849    0.0000 C   0  0  1  0  0  0
   21.7109  -12.6739    0.0000 O   0  0
   21.0414  -14.8111    0.0000 C   0  0  2  0  0  0
   22.8760  -13.5171    0.0000 C   0  0  1  0  0  0
   22.4513  -14.8111    0.0000 C   0  0  1  0  0  0
   20.2239  -15.8170    0.0000 O   0  0
   23.8610  -12.5064    0.0000 C   0  0
   24.1572  -13.9807    0.0000 O   0  0
   23.2751  -15.8105    0.0000 O   0  0
   25.1486  -13.0986    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  6 10  1  1
  7 11  1  6
  9 12  1  0
 10 13  1  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  0
  6  7  1  0
 17 18  1  0
M  END
> <Source_Id>
C03857

> <Synonyms>
D-Fructosyl-D-fructofuranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fructosyl-D-fructofuranose

> <Canonical_Smiles>
OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
2712

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
   -3.0345   -0.1414    0.0000 C   0  0  2  0  0  0
   -3.5759    0.1690    0.0000 O   0  0
   -3.0345   -0.7621    0.0000 C   0  0  1  0  0  0
   -2.5000    0.1690    0.0000 O   0  0
   -4.1138   -0.1414    0.0000 C   0  0  1  0  0  0
   -3.5759   -1.0724    0.0000 C   0  0  2  0  0  0
   -2.5000   -1.0724    0.0000 O   0  0
   -1.9621    0.4759    0.0000 C   0  0
   -4.1138   -0.7621    0.0000 C   0  0  2  0  0  0
   -4.6448    0.1690    0.0000 C   0  0
   -3.5759   -1.6897    0.0000 O   0  0
   -1.4276    0.1655    0.0000 C   0  0
   -4.6448   -1.0724    0.0000 O   0  0
   -5.1172   -0.2310    0.0000 O   0  0
   -0.8897    0.4759    0.0000 C   0  0
   -1.4276   -0.4517    0.0000 N   0  0
   -0.3517    0.1655    0.0000 C   0  0
   -0.8897    1.0966    0.0000 O   0  0
    0.1828    0.4759    0.0000 C   0  0
    0.7207    0.1655    0.0000 C   0  0
    1.2552    0.4759    0.0000 C   0  0
    1.7931    0.1655    0.0000 C   0  0
    2.3276    0.4759    0.0000 C   0  0
    2.8655    0.1655    0.0000 C   0  0
    3.4034    0.4759    0.0000 C   0  0
    3.9379    0.1655    0.0000 C   0  0
    4.4759    0.4759    0.0000 C   0  0
    5.0103    0.1655    0.0000 C   0  0
    5.5483    0.4759    0.0000 C   0  0
    6.0828    0.1655    0.0000 C   0  0
    6.6207    0.4759    0.0000 C   0  0
    7.1586    0.1655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  6  9  1  0
M  END
> <Source_Id>
C03858

> <Synonyms>
D-Glucosyldihydrosphingosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucosyldihydrosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(O)C(N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
2713

> <Molecular_Formula>
C24H49NO7

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.350904

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   11.5422   -6.9527    0.0000 C   0  0  2  0  0  0
   11.9059   -5.9100    0.0000 N   0  0
   10.8246   -6.5435    0.0000 O   0  0
   11.5422   -7.7719    0.0000 C   0  0
   12.6167   -5.4863    0.0000 C   0  0
   11.1889   -5.4863    0.0000 C   0  0
   10.1103   -6.9527    0.0000 C   0  0  1  0  0  0
   10.8246   -8.1887    0.0000 C   0  0
   12.6167   -4.6569    0.0000 N   0  0
   13.3309   -5.8887    0.0000 O   0  0
   11.1889   -4.6569    0.0000 C   0  0
   10.1103   -7.7719    0.0000 C   0  0  2  0  0  0
    9.4038   -6.5435    0.0000 C   0  0
   11.9025   -4.2477    0.0000 C   0  0
    9.4072   -5.7210    0.0000 O   0  0
    8.6930   -6.9527    0.0000 O   0  0
   11.9059   -3.4251    0.0000 O   0  0
    9.4022   -8.1832    0.0000 N   0  0
    8.5875   -8.1595    0.0000 C   0  0
    8.1962   -7.4507    0.0000 C   0  0
    7.3836   -7.4310    0.0000 C   0  0
    6.9923   -6.7222    0.0000 C   0  0
    6.1840   -6.7025    0.0000 C   0  0
    5.7885   -5.9895    0.0000 N   0  0
    4.9801   -5.9740    0.0000 C   0  0
    4.5888   -5.2610    0.0000 N   0  0
    8.1638   -8.8519    0.0000 O   0  0
    6.9658   -8.1245    0.0000 N   0  0
    4.5585   -6.6669    0.0000 N   0  0
    6.2104   -5.2960    0.0000 C   0  0
  9 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  2  0
  8 12  1  0
 11 14  1  0
 12 18  1  6
  1  2  1  1
 18 19  1  0
  1  3  1  0
 19 20  1  0
  1  4  1  0
 20 21  1  0
  2  5  1  0
 21 22  1  0
  2  6  1  0
 22 23  1  0
  3  7  1  0
 23 24  1  0
  4  8  2  0
 24 25  1  0
  5  9  1  0
 25 26  1  0
  5 10  2  0
 19 27  2  0
  6 11  2  0
 21 28  1  0
  7 12  1  0
 25 29  2  0
  7 13  1  1
 24 30  1  0
M  END
> <Source_Id>
C03860

> <Synonyms>
Deaminohydroxyblasticidin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deaminohydroxyblasticidin S

> <Canonical_Smiles>
CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=O)NC2=O)C(=N)N

> <MMDid>
2714

> <Molecular_Formula>
C17H25N7O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.186633

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   19.0120  -15.4797    0.0000 C   0  0
   19.0056  -14.0730    0.0000 C   0  0
   17.7953  -16.1767    0.0000 O   0  0
   20.2476  -16.1767    0.0000 C   0  0
   17.7891  -13.3760    0.0000 O   0  0
   20.2222  -13.3506    0.0000 C   0  0
   16.5786  -15.4734    0.0000 C   0  0
   21.4070  -15.4670    0.0000 C   0  0
   16.5786  -14.0792    0.0000 C   0  0
   21.4516  -14.0476    0.0000 C   0  0
   15.3684  -16.1767    0.0000 C   0  0
   22.6045  -16.1513    0.0000 O   0  0
   15.3684  -13.3949    0.0000 C   0  0
   22.6427  -13.3442    0.0000 O   0  0
   14.1773  -15.4734    0.0000 C   0  0
   14.1773  -14.0792    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 13 16  2  0
  7  9  2  0
  8 10  1  0
 15 16  1  0
M  END
> <Source_Id>
C03861

> <Synonyms>
Dibenzo[1,4]dioxin-2,3-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibenzo[1,4]dioxin-2,3-dione

> <Canonical_Smiles>
O=C1C=C2Oc3ccccc3OC2=CC1=O

> <MMDid>
2715

> <Molecular_Formula>
C12H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.02661

$$$$

  SciTegic01210910582D

 31 31  0  0  1  0            999 V2000
   -3.3310   -0.2552    0.0000 C   0  0  2  0  0  0
   -3.9655    0.1034    0.0000 O   0  0
   -3.3310   -0.9931    0.0000 C   0  0  2  0  0  0
   -2.7034    0.1034    0.0000 O   0  0
   -4.6000   -0.2552    0.0000 C   0  0  1  0  0  0
   -3.9655   -1.3552    0.0000 C   0  0  2  0  0  0
   -2.7034   -1.3552    0.0000 O   0  0
   -1.9793    0.1034    0.0000 P   0  0
   -4.6000   -0.9931    0.0000 C   0  0  2  0  0  0
   -5.2172    0.1034    0.0000 C   0  0
   -3.9655   -2.0793    0.0000 O   0  0
   -1.2517    0.1034    0.0000 O   0  0
   -1.9759   -0.6207    0.0000 O   0  0
   -1.9759    0.8310    0.0000 O   0  0
   -5.2172   -1.3552    0.0000 O   0  0
   -5.7793   -0.3655    0.0000 O   0  0
   -0.6172    0.4690    0.0000 C   0  0
    0.0172    0.1034    0.0000 C   0  0
    0.6517    0.4690    0.0000 C   0  0
    1.2828    0.1034    0.0000 C   0  0
    0.6517    1.2000    0.0000 C   0  0
    1.9724    0.4690    0.0000 C   0  0
    2.6034    0.1034    0.0000 C   0  0
    3.2379    0.4690    0.0000 C   0  0
    3.8690    0.1034    0.0000 C   0  0
    3.2379    1.2000    0.0000 C   0  0
    4.5966    0.4690    0.0000 C   0  0
    5.2310    0.1034    0.0000 C   0  0
    5.8621    0.4690    0.0000 C   0  0
    6.4965    0.1034    0.0000 C   0  0
    5.8621    1.2000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  6  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  22  23  24  25  26
M  SBL   1  2  21  26
M  SDI   1  4    1.6138   -0.0483    1.6138    0.6828
M  SDI   1  4    4.1931    0.6828    4.1931   -0.0483
M  END
> <Source_Id>
C03862
C04252

> <Synonyms>
Dolichyl phosphate D-mannose
 Dolichyl D-mannosyl phosphate

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dolichyl phosphate D-mannose

> <Canonical_Smiles>
CC(CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
2716

> <Molecular_Formula>
C21H39O9P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.233172

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   17.2003  -15.1256    0.0000 C   0  0  1  0  0  0
   18.4100  -15.8271    0.0000 C   0  0
   15.9842  -15.8271    0.0000 C   0  0
   17.2003  -13.7229    0.0000 O   0  0
   19.6261  -15.1256    0.0000 C   0  0
   14.7745  -15.1256    0.0000 C   0  0
   20.8295  -15.8271    0.0000 O   0  0
   19.6197  -13.7229    0.0000 O   0  0
   13.5647  -15.8271    0.0000 C   0  0
   22.0455  -15.1322    0.0000 C   0  0
   23.2553  -15.8334    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C03864

> <Synonyms>
Ethyl (R)-3-hydroxyhexanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl (R)-3-hydroxyhexanoate

> <Canonical_Smiles>
CCC[C@@H](O)CC(=O)OCC

> <MMDid>
2717

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   17.2003  -15.1256    0.0000 C   0  0  2  0  0  0
   18.4100  -15.8271    0.0000 C   0  0
   15.9842  -15.8271    0.0000 C   0  0
   17.2003  -13.7229    0.0000 O   0  0
   19.6261  -15.1256    0.0000 C   0  0
   14.7745  -15.1256    0.0000 C   0  0
   20.8295  -15.8271    0.0000 O   0  0
   19.6197  -13.7229    0.0000 O   0  0
   13.5647  -15.8271    0.0000 C   0  0
   22.0455  -15.1322    0.0000 C   0  0
   23.2553  -15.8334    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C03865

> <Synonyms>
Ethyl (S)-3-hydroxyhexanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl (S)-3-hydroxyhexanoate

> <Canonical_Smiles>
CCC[C@H](O)CC(=O)OCC

> <MMDid>
2718

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   14.1282  -14.4550    0.0000 C   0  0
   16.4812  -14.4550    0.0000 C   0  0
   14.1282  -15.8138    0.0000 C   0  0
   12.9547  -13.7819    0.0000 C   0  0
   17.3622  -13.5040    0.0000 C   0  0
   16.4812  -15.8138    0.0000 C   0  0
   15.3077  -16.4992    0.0000 N   0  0
   12.9547  -16.4992    0.0000 C   0  0
   11.7875  -14.4550    0.0000 C   0  0
   18.5109  -13.4916    0.0000 C   0  0
   11.7875  -15.8138    0.0000 C   0  0
   19.3693  -14.7268    0.0000 O   0  0
   19.4805  -12.5159    0.0000 O   0  0
   21.0512  -14.7516    0.0000 C   0  0  1  0  0  0
   21.7615  -13.6605    0.0000 C   0  0  1  0  0  0
   21.7121  -15.9372    0.0000 C   0  0  1  0  0  0
   23.1262  -13.6152    0.0000 C   0  0  2  0  0  0
   21.1130  -12.4809    0.0000 O   0  0
   23.0523  -15.9682    0.0000 C   0  0  1  0  0  0
   21.0141  -17.0859    0.0000 O   0  0
   23.7624  -14.8071    0.0000 C   0  0  1  0  0  0
   23.8242  -12.4725    0.0000 O   0  0
   23.6945  -17.1477    0.0000 O   0  0
   25.1026  -14.8502    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  0
 17 22  1  1
 19 23  1  1
 21 24  1  6
  6  7  1  0
  9 11  1  0
 19 21  1  0
M  END
> <Source_Id>
C03868

> <Synonyms>
Indole-3-acetyl-myo-inositol
 Indol-3-ylacetyl-myo-inositol
 Indole-3-ylacetyl-myo-inositol
 Indol-3-ylacetyl-1D-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indole-3-acetyl-myo-inositol

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@H]1O

> <MMDid>
2719

> <Molecular_Formula>
C16H19NO7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.116154

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   27.5857  -53.8569    0.0000 C   0  0  2  0  0  0
   26.3575  -53.1466    0.0000 C   0  0  2  0  0  0
   28.7968  -53.1466    0.0000 C   0  0  2  0  0  0
   27.5857  -55.2599    0.0000 O   0  0
   26.3575  -51.7552    0.0000 C   0  0  1  0  0  0
   25.1581  -53.8569    0.0000 O   0  0
   28.7968  -51.7552    0.0000 C   0  0
   30.0077  -53.8569    0.0000 O   0  0
   27.5857  -51.0623    0.0000 O   0  0
   25.1523  -51.0566    0.0000 C   0  0
   31.4229  -44.0076    0.0000 C   0  0
   31.4229  -45.4141    0.0000 C   0  0
   32.6889  -43.2574    0.0000 O   0  0
   30.2040  -43.2574    0.0000 C   0  0
   32.6889  -46.1174    0.0000 C   0  0
   30.2040  -46.1174    0.0000 C   0  0
   33.9079  -43.9607    0.0000 C   0  0
   28.9850  -44.0076    0.0000 C   0  0
   33.9079  -45.4141    0.0000 C   0  0
   32.6889  -47.4536    0.0000 O   0  0
   28.9850  -45.4141    0.0000 C   0  0
   30.2040  -47.4770    0.0000 O   0  0
   35.1269  -43.2574    0.0000 C   0  0
   27.8129  -43.3044    0.0000 O   0  0
   35.1269  -41.8978    0.0000 C   0  0
   36.3458  -43.9607    0.0000 C   0  0
   36.3458  -41.1945    0.0000 C   0  0
   37.5649  -43.3044    0.0000 C   0  0
   37.5649  -41.8978    0.0000 C   0  0
   38.7838  -41.1945    0.0000 O   0  0
   38.7370  -44.0076    0.0000 O   0  0
   25.3280  -46.1174    0.0000 C   0  0  2  0  0  0
   25.3280  -47.5239    0.0000 C   0  0  2  0  0  0
   26.5470  -48.2272    0.0000 C   0  0  1  0  0  0
   27.7659  -47.5239    0.0000 C   0  0  2  0  0  0
   27.7659  -46.1174    0.0000 C   0  0  1  0  0  0
   26.5470  -45.4141    0.0000 O   0  0
   26.5470  -49.6338    0.0000 O   0  0
   24.1090  -45.4141    0.0000 C   0  0
   29.1243  -49.3472    0.0000 O   0  0
   24.1794  -48.2272    0.0000 O   0  0
   22.8900  -46.1174    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7  9  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 16 21  2  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 23 25  1  0
 23 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 17 19  2  0
 18 21  1  0
 28 29  2  0
 28 31  1  0
 11 12  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 21  1  1
 34 38  1  1
 32 39  1  1
 35 40  1  6
 33 41  1  6
 39 42  1  0
  7 40  1  0
M  END
> <Source_Id>
C03870

> <Synonyms>
Isoorientin 2''-O-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoorientin 2''-O-rhamnoside

> <Canonical_Smiles>
C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4OC(=CC(=O)c4c3O)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2720

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   -1.4310   -0.1897    0.0000 C   0  0  2  0  0  0
   -2.1448    0.2241    0.0000 C   0  0
   -0.7138    0.2241    0.0000 C   0  0
   -1.4310   -1.0172    0.0000 N   0  0
   -2.8552   -0.1931    0.0000 O   0  0
   -2.1414    1.0483    0.0000 O   0  0
    0.0000   -0.1897    0.0000 C   0  0
    0.7138    0.2241    0.0000 C   0  0
    1.4276   -0.1897    0.0000 C   0  0
    2.1448    0.2241    0.0000 C   0  0
    1.4276   -1.0172    0.0000 O   0  0
    2.8552   -0.1897    0.0000 O   0  0
    2.1448    1.0483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C03871

> <Synonyms>
L-2-Amino-6-oxoheptanedioate
 L-2-Amino-6-oxopimelate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-Amino-6-oxoheptanedioate

> <Canonical_Smiles>
N[C@@H](CCCC(=O)C(=O)O)C(=O)O

> <MMDid>
2721

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   17.8179  -15.0950    0.0000 P   0  0
   19.2220  -15.0950    0.0000 O   0  0
   16.4265  -15.0950    0.0000 O   0  0
   17.8179  -13.6974    0.0000 O   0  0
   17.8813  -16.4994    0.0000 O   0  0
   20.4265  -14.3994    0.0000 C   0  0
   15.2090  -15.7972    0.0000 C   0  0
   21.6441  -15.1016    0.0000 C   0  0  1  0  0  0
   13.9981  -15.0950    0.0000 C   0  0
   22.8615  -14.3994    0.0000 C   0  0
   21.6441  -16.5058    0.0000 N   0  0
   12.7871  -15.7972    0.0000 N   0  0
   24.0726  -15.1016    0.0000 O   0  0
   22.8615  -13.0081    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
C03872

> <Synonyms>
L-Serine-phosphoethanolamine
 Serine phosphoethanolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Serine-phosphoethanolamine

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
2722

> <Molecular_Formula>
C5H13N2O6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.051125

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.3586    0.0276    0.0000 C   0  0  2  0  0  0
   -0.3379   -0.3759    0.0000 C   0  0  2  0  0  0
    0.3586    0.8276    0.0000 C   0  0  1  0  0  0
    0.9724   -0.5759    0.0000 N   0  0
   -1.0241    0.0276    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.1724    0.0000 O   0  0
   -0.3379    1.2310    0.0000 O   0  0
    1.0552    1.2310    0.0000 O   0  0
    1.7621   -1.0103    0.0000 C   0  0
   -1.0241    0.8276    0.0000 C   0  0  2  0  0  0
   -1.7138   -0.3759    0.0000 O   0  0
    2.5345   -0.6103    0.0000 C   0  0
    1.7655   -1.9862    0.0000 O   0  0
   -1.7138    1.2310    0.0000 C   0  0
   -2.3241    0.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C03878
HMDB00803

> <Synonyms>
N-Acetyl-beta-D-glucosamine
Beta-N-Acetylglucosamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-beta-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
2723

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   13.4872  -14.7556    0.0000 C   0  0
   13.4872  -16.1637    0.0000 C   0  0
   14.6905  -14.0579    0.0000 C   0  0
   12.1495  -14.3332    0.0000 O   0  0
   14.6905  -16.8742    0.0000 C   0  0
   12.1431  -16.5990    0.0000 O   0  0
   15.9130  -14.7556    0.0000 C   0  0
   11.3302  -15.4532    0.0000 C   0  0
   15.9130  -16.1637    0.0000 C   0  0
   17.1163  -14.0579    0.0000 C   0  0
   18.3260  -14.7491    0.0000 C   0  0
   19.5293  -14.0516    0.0000 C   0  0
   20.7326  -14.7428    0.0000 C   0  0
   21.9358  -14.0451    0.0000 C   0  0
   23.1456  -14.7428    0.0000 N   0  0
   21.9295  -12.6498    0.0000 O   0  0
   23.1456  -16.1318    0.0000 C   0  0
   24.3553  -14.0260    0.0000 C   0  0
   24.3681  -16.8293    0.0000 C   0  0
   25.5777  -14.7300    0.0000 C   0  0
   25.5842  -16.1381    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
  6  8  1  0
  7  9  2  0
 20 21  1  0
M  END
> <Source_Id>
C03882

> <Synonyms>
N-[(E,E)-Piperoyl]piperidine
 Piperine
 1-Piperoyl-piperidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-[(E,E)-Piperoyl]piperidine

> <Canonical_Smiles>
O=C(\C=C\C=C\c1ccc2OCOc2c1)N3CCCCC3

> <MMDid>
2724

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   20.7302  -14.3436    0.0000 C   0  0
   21.7827  -15.0513    0.0000 C   0  0  1  0  0  0
   19.5371  -14.7647    0.0000 C   0  0
   22.9758  -14.6302    0.0000 C   0  0
   21.7770  -16.5835    0.0000 N   0  0
   18.4493  -14.1155    0.0000 C   0  0
   24.0109  -15.3612    0.0000 O   0  0
   22.9758  -13.3671    0.0000 O   0  0
   16.7416  -14.9692    0.0000 N   0  0
   15.6364  -14.2559    0.0000 C   0  0
   14.4024  -14.9401    0.0000 N   0  0
   15.6421  -12.9459    0.0000 N   0  0
   12.8585  -14.0278    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C03884

> <Synonyms>
Ngamma-Monomethyl-L-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ngamma-Monomethyl-L-arginine

> <Canonical_Smiles>
CNC(=N)NCCC[C@H](N)C(=O)O

> <MMDid>
2725

> <Molecular_Formula>
C7H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.127326

$$$$

  SciTegic01210910582D

 55 55  0  0  0  0            999 V2000
   22.0753   -6.3131    0.0000 C   0  0
   22.7939   -5.9006    0.0000 C   0  0
   23.5125   -6.3131    0.0000 C   0  0
   23.5125   -7.1422    0.0000 C   0  0
   19.2049   -6.3131    0.0000 C   0  0
   19.9236   -5.9006    0.0000 C   0  0
   20.6380   -6.3131    0.0000 C   0  0
   21.3566   -5.9006    0.0000 C   0  0
   20.6380   -7.1422    0.0000 C   0  0
   16.3303   -6.3131    0.0000 C   0  0
   17.0490   -5.9006    0.0000 C   0  0
   17.7676   -6.3131    0.0000 C   0  0
   18.4862   -5.9006    0.0000 C   0  0
   17.7676   -7.1422    0.0000 C   0  0
   13.4586   -6.3131    0.0000 C   0  0
   14.1772   -5.9006    0.0000 C   0  0
   14.8959   -6.3131    0.0000 C   0  0
   15.6104   -5.9006    0.0000 C   0  0
   14.8959   -7.1422    0.0000 C   0  0
   10.5841   -6.3131    0.0000 C   0  0
   11.3027   -5.9006    0.0000 C   0  0
   12.0213   -6.3131    0.0000 C   0  0
   12.7400   -5.9006    0.0000 C   0  0
   12.0213   -7.1422    0.0000 C   0  0
    7.7137   -6.3131    0.0000 C   0  0
    8.4323   -5.9006    0.0000 C   0  0
    9.1509   -6.3131    0.0000 C   0  0
    9.8654   -5.9006    0.0000 C   0  0
    9.1509   -7.1422    0.0000 C   0  0
    4.8428   -6.3131    0.0000 C   0  0
    5.5615   -5.9006    0.0000 C   0  0
    6.2801   -6.3131    0.0000 C   0  0
    6.9987   -5.9006    0.0000 C   0  0
    6.2801   -7.1422    0.0000 C   0  0
    1.9720   -6.3173    0.0000 C   0  0
    2.6907   -5.9048    0.0000 C   0  0
    3.4092   -6.3173    0.0000 C   0  0
    4.1237   -5.9048    0.0000 C   0  0
    3.4092   -7.1464    0.0000 C   0  0
    1.2534   -5.9047    0.0000 C   0  0
   -3.0543   -5.8784    0.0000 C   0  0
   -3.0509   -5.0529    0.0000 C   0  0
   -3.7730   -6.2888    0.0000 C   0  0
   -2.3391   -6.2888    0.0000 C   0  0
   -3.7695   -4.6342    0.0000 C   0  0
   -4.4868   -5.8784    0.0000 C   0  0
   -1.6169   -5.8819    0.0000 O   0  0
   -2.3391   -7.1178    0.0000 O   0  0
   -4.4868   -5.0495    0.0000 C   0  0
   -5.1973   -4.6307    0.0000 O   0  0
   -0.9058   -6.3001    0.0000 C   0  0
   -0.1839   -5.8933    0.0000 C   0  0
    0.5314   -6.3115    0.0000 C   0  0
    0.5249   -7.1407    0.0000 C   0  0
   24.2312   -5.9006    0.0000 C   0  0
 13  5  1  0
 32 34  1  0
 33 25  1  0
 35 36  1  0
 15 16  1  0
 36 37  2  0
  5  6  1  0
 37 38  1  0
 16 17  2  0
 37 39  1  0
 38 30  1  0
  1  2  1  0
 17 18  1  0
  6  7  2  0
 17 19  1  0
 18 10  1  0
  7  8  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  7  9  1  0
 22 23  1  0
  8  1  1  0
 35 40  1  0
 22 24  1  0
 23 15  1  0
 25 26  1  0
 10 11  1  0
 26 27  2  0
 27 28  1  0
 11 12  2  0
 27 29  1  0
 28 20  1  0
  3  4  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  1  0
 44 48  2  0
 45 49  2  0
 49 50  1  0
 46 49  1  0
 12 13  1  0
 47 51  1  0
 30 31  1  0
 51 52  1  0
 31 32  2  0
 52 53  2  0
 53 40  1  0
 12 14  1  0
 53 54  1  0
 32 33  1  0
  3 55  1  0
M  END
> <Source_Id>
C03885

> <Synonyms>
3-Nonaprenyl-4-hydroxybenzoate
 Nonaprenyl-4-hydroxybenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Nonaprenyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COC(=O)c1ccc(O)cc1)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2726

> <Molecular_Formula>
C52H78O3

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.595095

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   22.0682  -16.3882    0.0000 C   0  0
   20.7384  -15.9447    0.0000 N   0  0
   22.3573  -17.7631    0.0000 C   0  0
   22.8906  -15.2637    0.0000 N   0  0
   19.7039  -16.8763    0.0000 C   0  0
   21.3037  -18.6818    0.0000 N   0  0
   23.6810  -18.2063    0.0000 C   0  0
   22.0875  -14.1329    0.0000 C   0  0
   19.9802  -18.2386    0.0000 C   0  0
   24.7281  -17.2812    0.0000 C   0  0
   22.5373  -12.8094    0.0000 C   0  0  2  0  0  0
   18.9329  -19.1637    0.0000 C   0  0
   26.0518  -17.7181    0.0000 C   0  0
   23.9059  -12.5396    0.0000 C   0  0
   21.6120  -11.7621    0.0000 C   0  0
   17.5515  -18.8681    0.0000 C   0  0
   19.0613  -20.5708    0.0000 C   0  0
   27.0989  -16.7929    0.0000 N   0  0
   24.3555  -11.2160    0.0000 C   0  0
   16.8382  -20.0889    0.0000 C   0  0
   16.8447  -17.6473    0.0000 C   0  0
   17.7827  -21.1298    0.0000 N   0  0
   28.4226  -17.2363    0.0000 C   0  0
   15.4248  -20.0889    0.0000 C   0  0
   15.4441  -17.6410    0.0000 C   0  0
   29.4699  -16.3110    0.0000 N   0  0
   28.7052  -18.6047    0.0000 N   0  0
   14.7374  -18.8618    0.0000 C   0  0
   20.7331  -14.3309    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 21 25  2  0
 23 26  1  0
 23 27  2  0
 24 28  2  0
  6  9  1  0
 20 22  1  0
 25 28  1  0
  8 29  2  0
M  END
> <Source_Id>
C03887

> <Synonyms>
Oxidized Cypridina luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxidized Cypridina luciferin

> <Canonical_Smiles>
CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(=N)N)c2c[nH]c3ccccc23

> <MMDid>
2727

> <Molecular_Formula>
C21H27N7O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.227708

$$$$

  SciTegic01210910582D

 39 42  0  0  0  0            999 V2000
   21.8383  -15.6147    0.0000 C   0  0
   20.6344  -14.9268    0.0000 N   0  0
   21.8205  -16.9964    0.0000 C   0  0
   23.0480  -14.9089    0.0000 N   0  0
   19.4364  -15.6325    0.0000 C   0  0
   20.6463  -17.7023    0.0000 N   0  0
   23.0304  -17.6904    0.0000 C   0  0
   23.0422  -13.5153    0.0000 C   0  0
   19.4364  -17.0083    0.0000 C   0  0
   24.2223  -16.9906    0.0000 C   0  0
   23.9850  -12.5486    0.0000 C   0  0
   18.2386  -17.7081    0.0000 C   0  0
   25.4262  -17.6844    0.0000 C   0  0
   24.2223  -15.6087    0.0000 C   0  0
   25.4024  -12.5486    0.0000 C   0  0
   18.2386  -19.1137    0.0000 C   0  0
   17.0228  -17.0083    0.0000 C   0  0
   26.6359  -16.9964    0.0000 C   0  0
   25.4143  -14.9089    0.0000 C   0  0
   26.0905  -13.7585    0.0000 C   0  0
   26.1141  -11.3627    0.0000 C   0  0
   17.0228  -19.8194    0.0000 C   0  0
   15.8189  -17.7081    0.0000 C   0  0
   26.6240  -15.5968    0.0000 C   0  0
   27.4782  -13.7823    0.0000 C   0  0
   27.5018  -11.3746    0.0000 C   0  0
   15.8189  -19.1137    0.0000 C   0  0
   28.1780  -12.5724    0.0000 C   0  0
   14.6150  -19.8017    0.0000 O   0  0
   29.7020  -12.5486    0.0000 O   0  0
   13.1926  -19.8017    0.0000 S   0  0
   13.1926  -18.3794    0.0000 O   0  0
   11.7704  -19.8017    0.0000 O   0  0
   13.1926  -21.2241    0.0000 O   0  0
   31.1244  -12.5486    0.0000 S   0  0
   31.1244  -11.1264    0.0000 O   0  0
   32.5467  -12.5486    0.0000 O   0  0
   31.1244  -13.9710    0.0000 O   0  0
   21.7289  -12.9842    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  2  0
 18 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
  6  9  1  0
 19 24  2  0
 23 27  1  0
 26 28  2  0
 29 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
  8 39  2  0
M  END
> <Source_Id>
C03888

> <Synonyms>
Oxidized Watasenia luciferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxidized Watasenia luciferin

> <Canonical_Smiles>
OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(OS(=O)(=O)O)cc4)cc1

> <MMDid>
2728

> <Molecular_Formula>
C25H21N3O9S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.071924

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   20.2508  -14.7636    0.0000 P   0  0
   18.8529  -14.7764    0.0000 O   0  0
   21.6490  -14.7636    0.0000 O   0  0
   20.2445  -13.3655    0.0000 O   0  0
   20.2508  -16.1682    0.0000 O   0  0
   17.6416  -15.4724    0.0000 C   0  0
   16.4239  -14.7764    0.0000 C   0  0
   15.2126  -15.4724    0.0000 C   0  0
   16.4239  -13.3718    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C03894
12-PROPANEDIOL-1-PHOSPHATE

> <Synonyms>
Propane-1,2-diol 1-phosphate
1,2-propanediol 1-phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Propane-1,2-diol 1-phosphate

> <Canonical_Smiles>
CC(O)COP(=O)(O)O

> <MMDid>
2729

> <Molecular_Formula>
C3H9O5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.018762

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    7.3053   -6.0197    0.0000 O   0  0
    8.0536   -6.0197    0.0000 S   0  0
    8.0502   -6.7680    0.0000 O   0  0
    8.8019   -6.0197    0.0000 O   0  0
    8.0502   -5.2680    0.0000 O   0  0
    4.6635   -5.9467    0.0000 C   0  0
    4.6531   -6.7294    0.0000 C   0  0
    5.3118   -5.5674    0.0000 C   0  0
    4.0014   -5.5639    0.0000 O   0  0
    4.0049   -7.0880    0.0000 C   0  0
    5.3186   -7.0846    0.0000 O   0  0
    5.3083   -4.8225    0.0000 C   0  0
    5.9635   -5.9398    0.0000 C   0  0
    3.3428   -5.9501    0.0000 C   0  0
    3.3428   -6.7087    0.0000 C   0  0
    4.0049   -7.8398    0.0000 O   0  0
    6.0669   -7.0846    0.0000 S   0  0
    5.9531   -4.4398    0.0000 C   0  0
    6.5980   -5.5949    0.0000 C   0  0
    2.6876   -5.5742    0.0000 C   0  0
    2.6876   -7.0915    0.0000 C   0  0
    6.0635   -7.8329    0.0000 O   0  0
    6.8152   -7.0846    0.0000 O   0  0
    6.0635   -6.3329    0.0000 O   0  0
    6.6049   -4.8122    0.0000 C   0  0
    2.0359   -5.9501    0.0000 C   0  0
    2.0359   -6.7087    0.0000 C   0  0
    2.6842   -7.8432    0.0000 O   0  0
    7.2566   -4.4398    0.0000 O   0  0
    1.3876   -5.5742    0.0000 O   0  0
    0.6359   -5.5742    0.0000 S   0  0
    0.6359   -4.8260    0.0000 O   0  0
   -0.1124   -5.5742    0.0000 O   0  0
    0.6359   -6.3260    0.0000 O   0  0
  2  5  2  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 17 24  2  0
 18 25  1  0
 20 26  2  0
 21 27  2  0
 21 28  1  0
 25 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
 14 15  2  0
 19 25  2  0
 26 27  1  0
 19  1  1  0
M  END
> <Source_Id>
C03897
QUERCETIN-337-TRISSULFATE

> <Synonyms>
Quercetin 3,3',7-trissulfate
quercetin 3,3',7-trissulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quercetin 3,3',7-trissulfate

> <Canonical_Smiles>
Oc1ccc(cc1OS(=O)(=O)O)C2=C(OS(=O)(=O)O)C(=O)c3c(O)cc(OS(=O)(=O)O)cc3O2

> <MMDid>
2730

> <Molecular_Formula>
C15H10O16S3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.913103

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.0931   -0.0828    0.0000 C   0  0
    0.0828   -0.8655    0.0000 C   0  0
    0.7414    0.2966    0.0000 C   0  0
   -0.5690    0.3000    0.0000 O   0  0
   -0.5655   -1.2241    0.0000 C   0  0
    0.7483   -1.2241    0.0000 O   0  0
    0.7379    1.0414    0.0000 C   0  0
    1.3931   -0.0759    0.0000 C   0  0
   -1.2276   -0.0862    0.0000 C   0  0
   -1.2276   -0.8448    0.0000 C   0  0
   -0.5655   -1.9759    0.0000 O   0  0
    1.4966   -1.2207    0.0000 S   0  0
    1.3828    1.4241    0.0000 C   0  0
    2.0276    0.2690    0.0000 C   0  0
   -1.8862    0.2897    0.0000 C   0  0
   -1.8862   -1.2276    0.0000 C   0  0
    1.4931   -1.9690    0.0000 O   0  0
    2.2448   -1.2207    0.0000 O   0  0
    1.4931   -0.4690    0.0000 O   0  0
    2.0345    1.0517    0.0000 C   0  0
    1.3966    2.1310    0.0000 O   0  0
   -2.5345   -0.0862    0.0000 C   0  0
   -2.5345   -0.8448    0.0000 C   0  0
   -1.8862   -1.9793    0.0000 O   0  0
    2.6828    1.4241    0.0000 O   0  0
   -3.1828    0.2897    0.0000 O   0  0
    3.4345    1.4241    0.0000 S   0  0
   -3.9345    0.2897    0.0000 S   0  0
    3.4345    0.6759    0.0000 O   0  0
    3.4483    2.2034    0.0000 O   0  0
    4.1828    1.4241    0.0000 O   0  0
   -3.9345    1.0379    0.0000 O   0  0
   -4.6828    0.2897    0.0000 O   0  0
   -3.9345   -0.4621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  2  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
 20 25  1  0
 22 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 27 31  2  0
 28 32  1  0
 28 33  2  0
 28 34  2  0
  9 10  2  0
 14 20  2  0
 22 23  1  0
M  END
> <Source_Id>
C03898

> <Synonyms>
Quercetin 3,4',7-trissulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3,4',7-trissulfate

> <Canonical_Smiles>
Oc1cc(ccc1OS(=O)(=O)O)C2=C(OS(=O)(=O)O)C(=O)c3c(O)cc(OS(=O)(=O)O)cc3O2

> <MMDid>
2731

> <Molecular_Formula>
C15H10O16S3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.913103

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    6.0363  -11.3117    0.0000 P   0  0
    5.2172  -11.3117    0.0000 O   0  0
    6.8513  -11.3117    0.0000 O   0  0
    6.0363  -10.4892    0.0000 O   0  0
    6.0363  -12.1267    0.0000 O   0  0
    4.4223  -11.7210    0.0000 C   0  0  2  0  0  0
    4.4223  -12.5401    0.0000 C   0  0  1  0  0  0
    3.7122  -11.3117    0.0000 O   0  0
    3.7122  -12.9527    0.0000 C   0  0  2  0  0  0
    5.1365  -12.9527    0.0000 O   0  0
    2.9980  -11.7210    0.0000 C   0  0
    2.9980  -12.5401    0.0000 C   0  0  2  0  0  0
    3.7122  -13.7719    0.0000 O   0  0
    2.2837  -12.9458    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  1  0
  9 13  1  1
 12 14  1  1
 11 12  1  0
M  END
> <Source_Id>
C03906
C06239

> <Synonyms>
beta-L-Arabinose 1-phosphate
alpha-L-Arabinose 1-phosphate

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-L-Arabinose 1-phosphate

> <Canonical_Smiles>
O[C@H]1CO[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
2732

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   17.2266  -17.1644    0.0000 C   0  0  1  0  0  0
   18.4110  -16.4874    0.0000 C   0  0  1  0  0  0
   16.0421  -16.4759    0.0000 C   0  0  1  0  0  0
   17.2266  -18.5354    0.0000 C   0  0
   18.4284  -15.1163    0.0000 C   0  0  1  0  0  0
   20.7798  -16.5107    0.0000 C   0  0
   14.8518  -17.1527    0.0000 C   0  0  2  0  0  0
   16.0536  -15.1047    0.0000 C   0  0
   16.0305  -19.2239    0.0000 C   0  0
   19.6245  -14.4512    0.0000 C   0  0  2  0  0  0
   17.2497  -14.4221    0.0000 C   0  0
   18.4167  -13.7394    0.0000 C   0  0
   20.7973  -15.1454    0.0000 C   0  0
   14.8460  -18.5295    0.0000 C   0  0
   13.6616  -16.4700    0.0000 C   0  0
   14.8401  -15.7757    0.0000 C   0  0
   19.6186  -13.0801    0.0000 C   0  0  1  0  0  0
   13.6616  -19.2180    0.0000 C   0  0
   12.4713  -17.1527    0.0000 C   0  0
   20.7973  -12.3857    0.0000 C   0  0
   18.4167  -12.3857    0.0000 C   0  0
   12.4713  -18.5295    0.0000 C   0  0  2  0  0  0
   21.9874  -13.0685    0.0000 C   0  0
   11.2811  -19.2180    0.0000 O   0  0
   24.3563  -13.0625    0.0000 C   0  0
   24.3563  -14.4338    0.0000 C   0  0
   25.5466  -12.3683    0.0000 C   0  0
   21.9874  -10.3262    0.0000 C   0  0
   23.1720  -11.0030    0.0000 C   0  0  2  0  0  0
   23.1737  -12.3735    0.0000 C   0  0  1  0  0  0
   24.3607  -11.6793    0.0000 O   0  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  1
 23 30  1  0
 30 25  1  0
 25 26  1  0
 25 27  1  0
 29 28  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
  1  2  1  0
  1  3  1  0
 29 30  1  0
 29 31  1  1
 30 31  1  1
M  END
> <Source_Id>
C03910

> <Synonyms>
(24R,24'R)-Fucosterol epoxide
 (24R,28R)-Fucosterol epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(24R,24'R)-Fucosterol epoxide

> <Canonical_Smiles>
CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C

> <MMDid>
2733

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
   18.4024  -14.4794    0.0000 C   0  0  2  0  0  0
   19.4905  -15.1070    0.0000 C   0  0
   18.4024  -13.2300    0.0000 C   0  0
   17.3200  -15.1070    0.0000 N   0  0
   19.4905  -16.5020    0.0000 O   0  0
   20.6429  -14.4794    0.0000 O   0  0
   16.2434  -13.2300    0.0000 C   0  0
   16.2434  -14.4794    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C03912

> <Synonyms>
(S)-1-Pyrroline-5-carboxylate
 L-1-Pyrroline-5-carboxylate
 1-Pyrroline-5-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-1-Pyrroline-5-carboxylate

> <Canonical_Smiles>
OC(=O)[C@@H]1CCC=N1

> <MMDid>
2734

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   16.2001  -15.1937    0.0000 C   0  0
   18.5375  -15.1937    0.0000 C   0  0
   16.2001  -16.5433    0.0000 C   0  0
   15.0283  -14.5311    0.0000 C   0  0
   19.4760  -14.2550    0.0000 C   0  0  1  0  0  0
   18.5375  -16.5433    0.0000 C   0  0
   17.3656  -17.2243    0.0000 N   0  0
   15.0283  -17.2243    0.0000 C   0  0
   13.8751  -15.1937    0.0000 C   0  0
   20.7644  -14.5986    0.0000 C   0  0
   19.1324  -12.9606    0.0000 C   0  0
   13.8751  -16.5433    0.0000 C   0  0
   21.7091  -13.6539    0.0000 C   0  0
   21.1140  -15.8868    0.0000 O   0  0
   22.9975  -13.9974    0.0000 O   0  0
   21.3655  -12.3654    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  8 12  2  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 13 16  2  0
  6  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C03914

> <Synonyms>
(S)-beta-Methylindolepyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-beta-Methylindolepyruvate

> <Canonical_Smiles>
C[C@H](C(=O)C(=O)O)c1c[nH]c2ccccc12

> <MMDid>
2735

> <Molecular_Formula>
C12H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.073894

$$$$

  SciTegic01210910582D

 35 34  0  0  0  0            999 V2000
   -3.9069   -0.2000    0.0000 C   0  0
   -3.9000    0.8931    0.0000 C   0  0
   -3.2172   -0.6103    0.0000 O   0  0
   -3.1586    1.3069    0.0000 C   0  0
   -4.5586    1.2966    0.0000 O   0  0
   -2.4379   -0.6103    0.0000 P   0  0
   -2.4345    0.8690    0.0000 O   0  0
   -1.6690   -0.6103    0.0000 O   0  0
   -2.4379    0.1724    0.0000 O   0  0
   -2.4345   -1.4448    0.0000 O   0  0
   -1.6965    1.2793    0.0000 C   0  0
   -1.2759   -1.2759    0.0000 C   0  0
   -0.9690    0.8517    0.0000 C   0  0
   -1.6862    2.1310    0.0000 O   0  0
   -0.5069   -1.2759    0.0000 C   0  0
   -0.2517    1.2552    0.0000 C   0  0
   -0.1172   -1.9483    0.0000 N   0  3
    0.4586    0.8345    0.0000 C   0  0
    0.6517   -1.9483    0.0000 C   0  0
   -0.5069   -2.6172    0.0000 C   0  0
    0.3931   -2.7103    0.0000 C   0  0
    1.1793    1.2414    0.0000 C   0  0
    1.8897    0.8207    0.0000 C   0  0
    2.6069    1.2241    0.0000 C   0  0
    3.3172    0.8034    0.0000 C   0  0
    4.0379    1.2103    0.0000 C   0  0
    4.7448    0.7897    0.0000 C   0  0
    4.7379   -0.0345    0.0000 C   0  0
    4.0172   -0.4414    0.0000 C   0  0
    3.3103   -0.0207    0.0000 C   0  0
    2.5897   -0.4241    0.0000 C   0  0
    1.8793   -0.0069    0.0000 C   0  0
    1.1621   -0.4103    0.0000 C   0  0
    0.4517    0.0103    0.0000 C   0  0
   -0.2690   -0.3966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C03916

> <Synonyms>
1-Oleoylglycerophosphocholine
 1-Oleoyl-sn-glycero-3-phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Oleoylglycerophosphocholine

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
2736

> <Molecular_Formula>
C26H53NO7P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
522.356515

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.4655   -0.3586    0.0000 C   0  0  2  0  0  0
   -0.1966    0.0241    0.0000 C   0  0  1  0  0  0
    1.1310    0.0310    0.0000 C   0  0  1  0  0  0
    0.4690   -1.1241    0.0000 C   0  0
   -0.8103   -0.3621    0.0000 C   0  0  2  0  0  0
   -0.2103    0.8069    0.0000 C   0  0
    1.1310    0.8000    0.0000 C   0  0  2  0  0  0
    2.4586    0.0241    0.0000 C   0  0
   -0.1931   -1.5000    0.0000 C   0  0
   -0.8103   -1.1103    0.0000 C   0  0  1  0  0  0
   -1.5138    0.0138    0.0000 C   0  0
   -0.9034    0.4793    0.0000 C   0  0
    0.4621    1.1793    0.0000 C   0  0
    1.8000    1.1828    0.0000 C   0  0  2  0  0  0
    1.1069    1.6793    0.0000 C   0  0
    2.4621    0.7931    0.0000 C   0  0
   -1.5138   -1.5035    0.0000 C   0  0
   -2.1621   -0.3621    0.0000 C   0  0
    1.8000    1.9310    0.0000 O   0  0
   -2.1621   -1.1207    0.0000 C   0  0
   -2.8138   -1.4931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C03917
HMDB02961
LMST02020042
C03917
M_5adtststerone_c
M_5adtststerone_r

> <Synonyms>
17beta-Hydroxyandrostan-3-one
 5alpha-Dihydrotestosterone
 Androstanolone
 17beta-Hydroxy-5alpha-androstan-3-one
Dihydrotestosterone
LMST02020042
17beta-Hydroxyandrostan-3-one
5alpha-Dihydrotestosterone
5alpha-Dihydrotestosterone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
17beta-Hydroxyandrostan-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
2737

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.1069   -0.4379    0.0000 C   0  0
   -0.1069    0.3138    0.0000 C   0  0
   -0.7586   -0.8138    0.0000 C   0  0
    0.5414   -0.8138    0.0000 Cl  0  0
    0.5414    0.6862    0.0000 C   0  0
   -1.4069   -0.4379    0.0000 C   0  0
    1.1897    0.3138    0.0000 C   0  0
    0.5414    1.4379    0.0000 Cl  0  0
   -1.4034    0.3138    0.0000 O   0  0
   -2.0552   -0.8138    0.0000 O   0  0
    1.1897   -0.4379    0.0000 O   0  0
    1.8379    0.6897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
C03918

> <Synonyms>
2,4-Dichloro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dichloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C(\Cl)/C=C(/Cl)\C(=O)O

> <MMDid>
2738

> <Molecular_Formula>
C6H4Cl2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.94866542

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   18.7857  -14.8106    0.0000 C   0  0
   20.1476  -14.8169    0.0000 S   0  0
   17.6614  -13.9625    0.0000 C   0  0
   20.1412  -16.2110    0.0000 O   0  0
   21.5288  -14.8741    0.0000 O   0  0
   20.1284  -13.3522    0.0000 O   0  0
   16.4344  -14.6306    0.0000 S   0  0
   15.2460  -13.9048    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C03920
Me-CoM

> <Synonyms>
2-(Methylthio)ethanesulfonate
 Methylcoenzyme M
 Methyl CoM
methyl-CoM

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-(Methylthio)ethanesulfonate

> <Canonical_Smiles>
CSCCS(=O)(=O)O

> <MMDid>
2739

> <Molecular_Formula>
C3H8O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.991487

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    2.5833   -5.8000    0.0000 O   0  0
    3.3000   -5.3875    0.0000 C   0  0
    4.0166   -5.8000    0.0000 C   0  0
    4.7333   -5.3875    0.0000 C   0  0
    5.4500   -5.8000    0.0000 C   0  0  1  0  0  0
    6.1625   -5.3875    0.0000 C   0  0  1  0  0  0
    6.8791   -5.8000    0.0000 C   0  0
    7.5958   -5.3875    0.0000 O   0  0
    3.3000   -4.5583    0.0000 O   0  0
    6.1625   -4.5583    0.0000 O   0  0
    6.8791   -6.6292    0.0000 O   0  0
    4.0166   -6.6292    0.0000 O   0  0
    5.4511   -6.6250    0.0000 O   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  2  9  2  0
  4  5  1  0
  6 10  1  6
  2  3  1  0
  7 11  2  0
  5  6  1  0
  3 12  2  0
  1  2  1  0
  5 13  1  1
M  END
> <Source_Id>
C03921

> <Synonyms>
2-Dehydro-3-deoxy-D-glucarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-D-glucarate

> <Canonical_Smiles>
O[C@@H](CC(=O)C(=O)O)[C@H](O)C(=O)O

> <MMDid>
2740

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   18.4100  -13.7127    0.0000 C   0  0
   17.1990  -14.4112    0.0000 C   0  0
   19.6275  -14.4112    0.0000 C   0  0
   18.4037  -12.3223    0.0000 C   0  0
   17.1990  -15.8208    0.0000 C   0  0
   19.6275  -15.8208    0.0000 C   0  0
   19.6082  -11.6238    0.0000 O   0  0
   17.1925  -11.6301    0.0000 O   0  0
   18.4100  -16.5322    0.0000 C   0  0
   15.9878  -16.5128    0.0000 Br  0  0
   20.8385  -16.5128    0.0000 Br  0  0
   18.4037  -17.9290    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C03925
35-DIBROMO-4-HYDROXY-BENZOATE

> <Synonyms>
3,5-Dibromo-4-hydroxybenzoate
3,5-dibromo-4-hydroxybenzoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,5-Dibromo-4-hydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1cc(Br)c(O)c(Br)c1

> <MMDid>
2741

> <Molecular_Formula>
C7H4Br2O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.8527202

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   18.2012  -14.1191    0.0000 C   0  0
   18.2012  -15.4878    0.0000 C   0  0
   18.8573  -12.8514    0.0000 C   0  0
   16.8944  -14.1575    0.0000 O   0  0
   18.2012  -16.8627    0.0000 C   0  0
   19.7780  -15.4562    0.0000 O   0  0
   18.2012  -11.3756    0.0000 C   0  0
   18.2012  -18.2314    0.0000 C   0  0
   19.7780  -16.9011    0.0000 O   0  0
   17.0156  -10.6880    0.0000 O   0  0
   19.3870  -10.6880    0.0000 O   0  0
   17.2173  -18.8873    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
M  END
> <Source_Id>
C03926
DE-O-K-GLUCONATE

> <Synonyms>
3-Dehydro-2-deoxy-D-gluconate
3-dehydro-2-deoxy-D-gluconate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Dehydro-2-deoxy-D-gluconate

> <Canonical_Smiles>
OCC(O)C(O)C(=O)CC(=O)O

> <MMDid>
2742

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   17.8232  -14.0344    0.0000 C   0  0
   19.0440  -14.7309    0.0000 C   0  0
   16.6216  -14.7309    0.0000 C   0  0
   17.8232  -12.6410    0.0000 O   0  0
   19.0440  -16.1373    0.0000 C   0  0
   20.2457  -14.0279    0.0000 O   0  0
   16.6216  -16.1373    0.0000 C   0  0
   17.8232  -16.8466    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C03927

> <Synonyms>
3-Hydroxy-4H-pyrid-4-one
 3-Hydroxypyridin-4(1H)-one
 3-Hydroxy-4(1H)-pyridinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-4H-pyrid-4-one

> <Canonical_Smiles>
OC1=CNC=CC1=O

> <MMDid>
2743

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910582D

 29 28  0  0  1  0            999 V2000
   23.4091  -14.6518    0.0000 C   0  0  2  0  0  0
   22.2208  -15.3923    0.0000 N   0  0
   24.6410  -15.3176    0.0000 C   0  0
   23.3593  -13.2582    0.0000 C   0  0
   20.9888  -14.7326    0.0000 C   0  0
   25.8293  -14.5771    0.0000 N   0  0
   24.6145  -16.7112    0.0000 O   0  0
   24.5475  -12.5179    0.0000 S   0  0
   19.7944  -15.4668    0.0000 C   0  0
   21.0090  -13.4029    0.0000 O   0  0
   27.0611  -15.2366    0.0000 C   0  0
   18.5624  -14.8073    0.0000 C   0  0
   28.2495  -14.4963    0.0000 C   0  0
   17.3742  -15.6178    0.0000 C   0  0  1  0  0  0
   29.4813  -15.1557    0.0000 O   0  0
   28.2759  -13.1663    0.0000 O   0  0
   16.1361  -14.8882    0.0000 C   0  0
   17.4176  -17.0175    0.0000 N   0  0
   14.9850  -15.6846    0.0000 O   0  0
   16.1610  -13.4821    0.0000 O   0  0
   13.7718  -14.9816    0.0000 C   0  0
   12.5649  -15.6846    0.0000 C   0  0
   11.3515  -14.9816    0.0000 C   0  0
   12.5649  -17.0845    0.0000 O   0  0
   10.1384  -15.6846    0.0000 O   0  0
    8.7323  -15.6784    0.0000 P   0  0
    7.3325  -15.6784    0.0000 O   0  0
    8.7262  -17.0782    0.0000 O   0  0
    8.7262  -14.2785    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  6
 17 19  1  0
 17 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Source_Id>
C03928

> <Synonyms>
3-Phosphoglycerol-glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Phosphoglycerol-glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)OCC(O)COP(=O)(O)O

> <MMDid>
2744

> <Molecular_Formula>
C13H24N3O11PS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.08692

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.4352  -14.7834    0.0000 C   0  0
   19.6524  -14.0759    0.0000 C   0  0
   17.2307  -14.0759    0.0000 C   0  0
   18.4289  -16.1727    0.0000 C   0  0
   19.6524  -12.6739    0.0000 C   0  0
   20.8506  -14.7642    0.0000 O   0  0
   17.2307  -12.6739    0.0000 C   0  0
   17.1607  -16.7909    0.0000 C   0  0
   19.8369  -16.7974    0.0000 C   0  0
   18.4034  -17.8740    0.0000 C   0  0
   18.4352  -11.9792    0.0000 C   0  0
   20.8506  -11.9792    0.0000 O   0  0
   16.0326  -11.9792    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 11  2  0
M  END
> <Source_Id>
C03929

> <Synonyms>
3-tert-Butyl-5-methylcatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-tert-Butyl-5-methylcatechol

> <Canonical_Smiles>
Cc1cc(O)c(O)c(c1)C(C)(C)C

> <MMDid>
2745

> <Molecular_Formula>
C11H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.11503

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
   20.5985  -17.9412    0.0000 C   0  0  1  0  0  0
   21.7935  -18.6073    0.0000 C   0  0  2  0  0  0
   19.4294  -18.6270    0.0000 C   0  0  2  0  0  0
   20.5918  -16.5763    0.0000 C   0  0
   22.9690  -17.9282    0.0000 C   0  0  1  0  0  0
   21.7999  -19.9853    0.0000 C   0  0
   23.0082  -19.3192    0.0000 C   0  0
   19.4360  -19.9919    0.0000 C   0  0  1  0  0  0
   18.2343  -17.9543    0.0000 C   0  0
   19.3605  -17.1511    0.0000 C   0  0
   21.7738  -15.8905    0.0000 C   0  0
   19.3576  -15.8580    0.0000 O   0  0
   22.9624  -16.5699    0.0000 C   0  0
   24.1576  -18.6009    0.0000 C   0  0
   23.5968  -17.1502    0.0000 C   0  0
   20.6113  -20.6775    0.0000 C   0  0
   18.2538  -20.6906    0.0000 C   0  0
   17.0522  -18.6401    0.0000 C   0  0
   24.1315  -15.8710    0.0000 C   0  0  1  0  0  0
   25.3004  -18.0719    0.0000 C   0  0
   17.0588  -20.0050    0.0000 C   0  0  1  0  0  0
   16.9020  -21.7319    0.0000 C   0  0
   18.2538  -22.3364    0.0000 C   0  0
   25.3201  -16.5437    0.0000 C   0  0  1  0  0  0
   24.1118  -14.4997    0.0000 C   0  0
   15.8310  -20.5767    0.0000 O   0  0
   26.5085  -15.8449    0.0000 C   0  0
   26.5477  -17.2490    0.0000 C   0  0
   25.3004  -13.7942    0.0000 C   0  0  2  0  0  0
   26.5085  -14.4669    0.0000 C   0  0
   26.5216  -13.0759    0.0000 C   0  0
   24.2881  -12.7821    0.0000 C   0  0
   27.7560  -13.7747    0.0000 O   0  0
   26.6130  -11.7568    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  2  0
  5 13  1  0
  5 14  1  0
  5 15  1  6
  6 16  1  0
  8 17  1  0
  9 18  1  0
 13 19  1  0
 14 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 19 25  1  6
 21 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  0
 27 30  1  0
 29 31  1  1
 29 32  1  6
 31 33  1  0
 31 34  2  0
  8 16  1  1
 11 13  2  0
 18 21  1  0
 20 24  1  0
 29 30  1  0
M  END
> <Source_Id>
C03930

> <Synonyms>
3alpha-Hydroxyglycyrrhetinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha-Hydroxyglycyrrhetinate

> <Canonical_Smiles>
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O

> <MMDid>
2746

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   18.3127  -14.0978    0.0000 C   0  0
   18.3127  -15.5126    0.0000 C   0  0
   18.9226  -12.6961    0.0000 C   0  0
   16.9203  -14.0408    0.0000 O   0  0
   18.3127  -16.9207    0.0000 C   0  0
   19.7144  -15.5190    0.0000 O   0  0
   18.3127  -11.2748    0.0000 C   0  0
   18.3127  -18.3356    0.0000 C   0  0
   19.7144  -16.9337    0.0000 O   0  0
   17.0926  -10.5740    0.0000 O   0  0
   19.5392  -10.5740    0.0000 O   0  0
   17.3068  -19.0105    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
M  END
> <Source_Id>
C03932
CPD-827

> <Synonyms>
5-Dehydro-2-deoxy-D-gluconate
5-dehydro-2-deoxy-D-gluconate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Dehydro-2-deoxy-D-gluconate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)CC(=O)O

> <MMDid>
2747

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   19.5491  -15.1553    0.0000 C   0  0  2  0  0  0
   18.3562  -14.4718    0.0000 C   0  0  1  0  0  0
   20.7485  -14.4593    0.0000 C   0  0  1  0  0  0
   19.5554  -16.5410    0.0000 C   0  0
   17.1692  -15.1677    0.0000 C   0  0
   18.3437  -13.0860    0.0000 C   0  0
   20.7485  -13.0736    0.0000 C   0  0  2  0  0  0
   23.1406  -14.4655    0.0000 C   0  0
   18.3623  -17.2182    0.0000 C   0  0  2  0  0  0
   17.1692  -16.5347    0.0000 C   0  0
   15.9824  -14.4903    0.0000 C   0  0
   19.5430  -12.3901    0.0000 C   0  0
   21.9539  -12.3840    0.0000 C   0  0  2  0  0  0
   20.7190  -11.8541    0.0000 C   0  0
   23.1470  -13.0860    0.0000 C   0  0
   18.3499  -18.6366    0.0000 O   0  0
   15.9824  -17.2245    0.0000 C   0  0
   14.8142  -15.1677    0.0000 C   0  0
   21.9477  -11.0292    0.0000 O   0  0
   14.8142  -16.5347    0.0000 C   0  0
   13.6398  -17.2058    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  2  0
 13 19  1  1
 17 20  2  0
 20 21  1  0
  7 12  1  0
  9 10  1  0
 13 15  1  0
 18 20  1  0
M  END
> <Source_Id>
C03935
LMST02010031

> <Synonyms>
6beta-Hydroxyestradiol-17beta
LMST02010031

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6beta-Hydroxyestradiol-17beta

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
2748

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   18.5699  -16.8466    0.0000 C   0  0  2  0  0  0
   17.3723  -17.5402    0.0000 C   0  0
   19.7804  -17.5402    0.0000 C   0  0
   18.5699  -15.4524    0.0000 N   0  0
   16.1617  -16.8466    0.0000 C   0  0  2  0  0  0
   19.8097  -18.9939    0.0000 O   0  0
   20.9852  -16.8407    0.0000 O   0  0
   14.9570  -17.5402    0.0000 C   0  0
   16.1617  -15.4524    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  6
M  END
> <Source_Id>
C03943

> <Synonyms>
(2R,4S)-2,4-Diaminopentanoate
 D-threo-2,4-Diaminopentanoate
 2,4-Diaminopentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R,4S)-2,4-Diaminopentanoate

> <Canonical_Smiles>
C[C@H](N)C[C@@H](N)C(=O)O

> <MMDid>
2749

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   18.9507  -14.8190    0.0000 C   0  0
   17.8694  -15.5749    0.0000 C   0  0
   20.2606  -15.5444    0.0000 C   0  0
   18.9604  -13.5574    0.0000 O   0  0
   17.8817  -16.8340    0.0000 C   0  0
   15.5666  -15.5294    0.0000 C   0  0  1  0  0  0
   20.2089  -16.8217    0.0000 C   0  0
   21.3541  -14.7822    0.0000 C   0  0
   20.1538  -12.7735    0.0000 C   0  0
   19.0514  -17.4954    0.0000 C   0  0
   16.7363  -17.5199    0.0000 O   0  0
   15.5088  -16.8585    0.0000 C   0  0  1  0  0  0
   13.3339  -15.5479    0.0000 C   0  0
   21.4426  -17.4771    0.0000 O   0  0
   21.3419  -13.4349    0.0000 C   0  0
   22.5118  -15.4376    0.0000 O   0  0
   20.1661  -11.4261    0.0000 C   0  0
   19.0637  -18.8244    0.0000 O   0  0
   14.4336  -17.5384    0.0000 O   0  0
   13.2761  -16.8830    0.0000 C   0  0
   21.4548  -18.8061    0.0000 C   0  0
   22.4418  -12.7245    0.0000 C   0  0
   21.2930  -10.7034    0.0000 C   0  0
   22.4933  -11.3586    0.0000 C   0  0
   23.6053  -13.3736    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  1
 13 20  1  0
 14 21  1  0
 15 22  1  0
 17 23  2  0
 22 24  2  0
 22 25  1  0
  7 10  2  0
  9 15  2  0
 11 12  1  0
 19 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C03944
LMPK10000004

> <Synonyms>
Dihydromethylsterigmatocystin
LMPK10000004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dihydromethylsterigmatocystin

> <Canonical_Smiles>
COc1c(O)c2O[C@H]3OCC[C@H]3c2c4Oc5cccc(O)c5C(=O)c14

> <MMDid>
2750

> <Molecular_Formula>
C18H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.073955

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   28.3240  -19.1467    0.0000 C   0  0
   28.3811  -20.6211    0.0000 C   0  0
   29.5344  -18.4450    0.0000 C   0  0
   27.0878  -18.4385    0.0000 O   0  0
   27.0943  -21.2843    0.0000 C   0  0
   29.5150  -21.2586    0.0000 O   0  0
   29.5279  -17.0542    0.0000 C   0  0
   30.7512  -19.1403    0.0000 C   0  0
   25.8581  -19.1596    0.0000 C   0  0
   25.8581  -20.5759    0.0000 C   0  0
   27.0685  -22.6298    0.0000 O   0  0
   30.7320  -21.9602    0.0000 C   0  0  2  0  0  0
   30.7320  -16.3397    0.0000 C   0  0
   31.8917  -18.4385    0.0000 C   0  0
   24.6284  -18.4579    0.0000 C   0  0
   24.6284  -21.2907    0.0000 C   0  0
   31.9488  -21.2586    0.0000 O   0  0
   30.7320  -23.3639    0.0000 C   0  0  1  0  0  0
   31.9488  -17.0350    0.0000 C   0  0
   23.4180  -19.1596    0.0000 C   0  0
   23.4180  -20.5759    0.0000 C   0  0
   33.1656  -21.9602    0.0000 C   0  0  1  0  0  0
   31.9488  -24.0656    0.0000 C   0  0  2  0  0  0
   29.5150  -24.0656    0.0000 O   0  0
   33.1656  -23.3639    0.0000 C   0  0  2  0  0  0
   34.3631  -21.2586    0.0000 C   0  0
   31.9488  -25.4627    0.0000 O   0  0
   34.3631  -24.0656    0.0000 O   0  0
   35.4384  -22.1663    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  6
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  6
 25 28  1  1
 26 29  1  0
  9 10  2  0
 14 19  1  0
 20 21  1  0
 23 25  1  0
M  END
> <Source_Id>
C03946

> <Synonyms>
Flavonol 3-O-beta-D-glucoside
 Flavonol 3-O-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2751

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.4069    0.4966    0.0000 C   0  0
    0.4069   -0.3379    0.0000 O   0  0
   -0.3138    0.9103    0.0000 C   0  0
    1.1276    0.9103    0.0000 C   0  0
   -0.6828   -0.6793    0.0000 P   0  0
   -1.0310    0.4966    0.0000 O   0  0
    1.8448    0.4966    0.0000 O   0  0
   -0.2759   -1.3931    0.0000 O   0  0
   -1.4828   -0.8931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  5  6  1  0
M  END
> <Source_Id>
C03947

> <Synonyms>
Glycerol 1,2-cyclic phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycerol 1,2-cyclic phosphate

> <Canonical_Smiles>
OCC1COP(=O)(O)O1

> <MMDid>
2752

> <Molecular_Formula>
C3H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.003112

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
    4.3027  -11.8012    0.0000 C   0  0  1  0  0  0
    3.6010  -12.2061    0.0000 C   0  0  2  0  0  0
    4.3027  -10.9987    0.0000 C   0  0
    5.2418  -12.2096    0.0000 N   0  0
    2.8992  -11.8012    0.0000 C   0  0  1  0  0  0
    3.6044  -13.0163    0.0000 O   0  0
    3.6010  -10.5971    0.0000 O   0  0
    5.0044  -10.5971    0.0000 O   0  0
    5.8635  -12.8555    0.0000 C   0  0
    2.8992  -10.9987    0.0000 C   0  0  2  0  0  0
    2.2121  -12.2061    0.0000 O   0  0
    6.5576  -12.4504    0.0000 C   0  0
    5.8600  -13.6621    0.0000 O   0  0
    2.2121  -10.5971    0.0000 C   0  0
    7.2559  -12.8555    0.0000 O   0  0
    1.5904  -11.1174    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 12 15  1  0
 14 16  1  0
  7 10  1  0
M  END
> <Source_Id>
C03948

> <Synonyms>
N-Glycolyl-D-mannosaminolactone
 Glycolyl-D-mannosaminolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glycolyl-D-mannosaminolactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O

> <MMDid>
2753

> <Molecular_Formula>
C8H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.069204

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    3.5639  -18.0866    0.0000 C   0  0
    3.5639  -17.2473    0.0000 C   0  0
    4.2931  -18.5039    0.0000 C   0  0
    2.8375  -18.5039    0.0000 C   0  0
    4.2862  -16.8266    0.0000 O   0  0
    2.8375  -16.8370    0.0000 C   0  0
    5.0258  -18.0901    0.0000 C   0  0
    4.2931  -19.3294    0.0000 O   0  0
    2.1249  -18.0866    0.0000 C   0  0
    2.8341  -19.3329    0.0000 O   0  0
    5.0189  -17.2445    0.0000 C   0  0
    2.1249  -17.2473    0.0000 C   0  0
    5.7357  -16.8301    0.0000 C   0  0
    1.4087  -16.8362    0.0000 O   0  0
    5.7322  -16.0079    0.0000 C   0  0
    6.4510  -17.2376    0.0000 C   0  0
    0.6892  -17.2473    0.0000 C   0  0  2  0  0  0
    6.4414  -15.5865    0.0000 C   0  0
    7.1712  -16.8266    0.0000 C   0  0
   -0.0337  -16.8362    0.0000 O   0  0
    0.6892  -18.0728    0.0000 C   0  0  1  0  0  0
    7.1643  -15.9411    0.0000 C   0  0
   -0.7499  -17.2473    0.0000 C   0  0  1  0  0  0
   -0.0337  -18.4943    0.0000 C   0  0  2  0  0  0
    1.4087  -18.4943    0.0000 O   0  0
    7.8702  -15.5768    0.0000 O   0  0
   -0.7499  -18.0728    0.0000 C   0  0  2  0  0  0
   -1.4556  -16.8362    0.0000 C   0  0
   -0.0303  -19.3198    0.0000 O   0  0
   -1.4556  -18.4943    0.0000 O   0  0
   -2.0859  -17.3706    0.0000 O   0  0
    7.8863  -17.2381    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 17 14  1  1
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  1
 27 30  1  6
 28 31  1  0
  7 11  2  0
  9 12  1  0
 19 22  1  0
 24 27  1  0
 19 32  1  0
M  END
> <Source_Id>
C03951

> <Synonyms>
Luteolin 7-O-beta-D-glucoside
 Luteolin 7-O-glucoside
 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolin 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2754

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   32.7630  -24.2456    0.0000 C   0  0  2  0  0  0
   32.7630  -22.8902    0.0000 C   0  0  2  0  0  0
   33.9319  -24.9232    0.0000 C   0  0  1  0  0  0
   31.6065  -24.9232    0.0000 O   0  0
   33.9319  -22.2125    0.0000 O   0  0
   31.6065  -22.2125    0.0000 C   0  0
   35.1131  -24.2456    0.0000 C   0  0  2  0  0  0
   33.9319  -26.2723    0.0000 O   0  0
   30.0336  -24.9171    0.0000 S   0  0
   35.1131  -22.8902    0.0000 C   0  0  2  0  0  0
   30.2076  -22.2373    0.0000 O   0  0
   36.2883  -24.9232    0.0000 N   0  0
   30.0397  -23.5617    0.0000 O   0  0
   28.6844  -24.9171    0.0000 O   0  0
   30.0397  -26.2973    0.0000 O   0  0
   36.2883  -22.2125    0.0000 O   0  0
   38.1534  -24.1275    0.0000 C   0  0
   39.3285  -24.8051    0.0000 C   0  0
   38.1472  -22.8484    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  2  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 17 18  1  0
 17 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C03953
C05374

> <Synonyms>
N-Acetylglucosamine 4-sulfate
N-Acetyl-D-glucosamine 4-sulfate

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetylglucosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O

> <MMDid>
2755

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   17.8799  -16.2505    0.0000 C   0  0
   15.5639  -16.2505    0.0000 C   0  0
   17.8799  -14.9097    0.0000 C   0  0
   19.0562  -16.9209    0.0000 C   0  0
   15.5639  -14.9097    0.0000 C   0  0
   14.3997  -16.9271    0.0000 C   0  0
   16.7218  -14.2331    0.0000 C   0  0
   19.0440  -14.2271    0.0000 C   0  0
   20.2265  -16.2565    0.0000 C   0  0
   14.3997  -14.2453    0.0000 C   0  0
   13.2540  -16.2505    0.0000 C   0  0
   20.2143  -14.9035    0.0000 C   0  0
   13.2540  -14.9097    0.0000 C   0  0
   21.3602  -14.2331    0.0000 N   0  0
   22.5121  -14.8913    0.0000 C   0  0
   21.3540  -12.6545    0.0000 O   0  0
   23.6579  -14.2209    0.0000 C   0  0
   22.5182  -16.2139    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 10 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
  5  7  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C03954
N-HYDROXY-2-ACETAMIDOFLUORENE

> <Synonyms>
N-Hydroxy-2-acetamidofluorene
N-hydroxy-2-acetamidofluorene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Hydroxy-2-acetamidofluorene

> <Canonical_Smiles>
CC(=O)N(O)c1ccc2c(Cc3ccccc23)c1

> <MMDid>
2756

> <Molecular_Formula>
C15H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.094629

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   20.8310  -15.5111    0.0000 C   0  0  1  0  0  0
   19.7317  -14.7516    0.0000 C   0  0
   22.0908  -15.0664    0.0000 C   0  0
   20.9504  -16.9707    0.0000 N   0  0
   18.4656  -15.5543    0.0000 C   0  0
   23.1901  -15.8385    0.0000 O   0  0
   22.0908  -13.7386    0.0000 O   0  0
   17.2490  -14.6485    0.0000 C   0  0
   16.2299  -15.4185    0.0000 C   0  0
   15.0812  -14.7516    0.0000 N   0  0
   15.0174  -13.4051    0.0000 C   0  0
   13.6854  -15.7767    0.0000 O   0  0
   16.1846  -12.7444    0.0000 C   0  0
   13.8563  -12.7381    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C03955

> <Synonyms>
N6-Acetyl-N6-hydroxy-L-lysine
 N6-Acetyl-N6-hydroxylysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-Acetyl-N6-hydroxy-L-lysine

> <Canonical_Smiles>
CC(=O)N(O)CCCC[C@H](N)C(=O)O

> <MMDid>
2757

> <Molecular_Formula>
C8H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.111008

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   19.3265  -18.8642    0.0000 C   0  0
   19.7627  -17.5319    0.0000 C   0  0  2  0  0  0
   18.6256  -16.7050    0.0000 N   0  0
   17.4887  -17.5319    0.0000 C   0  0
   17.9248  -18.8642    0.0000 C   0  0
   24.6097  -14.7657    0.0000 C   0  0
   26.0045  -14.7648    0.0000 C   0  0
   26.4347  -13.4379    0.0000 N   0  0
   25.3058  -12.6190    0.0000 C   0  0
   24.1778  -13.4394    0.0000 N   0  0
   27.6583  -15.5370    0.0000 C   0  0
   28.0946  -16.8691    0.0000 C   0  0
   26.9575  -17.6960    0.0000 C   0  0  2  0  0  0
   25.8205  -16.8691    0.0000 N   0  0
   26.2567  -15.5370    0.0000 C   0  0
   24.6073  -17.5686    0.0000 C   0  0
   23.3968  -16.8678    0.0000 C   0  0  1  0  0  0
   22.1863  -17.5686    0.0000 N   0  0
   20.9758  -16.8678    0.0000 C   0  0
   20.9758  -15.4661    0.0000 O   0  0
   23.3968  -15.4661    0.0000 C   0  0
   26.9575  -19.0977    0.0000 C   0  0
   25.7436  -19.7985    0.0000 O   0  0
   28.1714  -19.7986    0.0000 N   0  0
   24.6061  -18.9702    0.0000 O   0  0
   16.1550  -17.1007    0.0000 O   0  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  4  5  1  0
 14 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 10  6  1  0
 17 21  1  1
 21  6  1  0
  5  1  1  0
 13 22  1  1
 22 23  2  0
  1  2  1  0
 22 24  1  0
  2  3  1  0
 16 25  2  0
  2 19  1  6
  3  4  1  0
  4 26  2  0
M  END
> <Source_Id>
C03958
HMDB05763

> <Synonyms>
Thyrotropin releasing hormone
 TRH
 Protirelin
 Thyroliberin
Thyrotropin-releasing factor

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thyrotropin releasing hormone

> <Canonical_Smiles>
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]3CCC(=O)N3

> <MMDid>
2758

> <Molecular_Formula>
C16H22N6O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.170254

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   18.5377  -13.8223    0.0000 C   0  0  1  0  0  0
   18.5252  -15.3847    0.0000 C   0  0
   18.5502  -12.4654    0.0000 C   0  0
   17.1808  -13.8099    0.0000 N   0  0
   18.5438  -17.0405    0.0000 C   0  0
   17.1745  -15.3910    0.0000 O   0  0
   19.7141  -11.7683    0.0000 O   0  0
   17.3799  -11.8553    0.0000 O   0  0
   19.7343  -17.7593    0.0000 O   0  0
   17.4358  -17.8620    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C03961

> <Synonyms>
erythro-3-Hydroxy-L-aspartate
 erythro-3-Hydroxy-L-aspartic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
erythro-3-Hydroxy-L-aspartate

> <Canonical_Smiles>
N[C@@H](C(O)C(=O)O)C(=O)O

> <MMDid>
2759

> <Molecular_Formula>
C4H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.032424

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   15.9355  -13.9945    0.0000 C   0  0
   14.7208  -14.7003    0.0000 C   0  0
   17.1821  -14.7577    0.0000 O   0  0
   15.9355  -12.5951    0.0000 C   0  0
   13.5251  -13.9945    0.0000 C   0  0
   14.6700  -15.8515    0.0000 C   0  0
   18.7340  -15.6162    0.0000 C   0  0  2  0  0  0
   14.7208  -11.9020    0.0000 C   0  0
   13.5251  -12.5951    0.0000 C   0  0
   13.4743  -16.5383    0.0000 C   0  0
   15.8655  -16.5448    0.0000 C   0  0
   19.9423  -14.9229    0.0000 O   0  0
   18.7340  -17.0027    0.0000 C   0  0  1  0  0  0
   14.7208  -10.5919    0.0000 C   0  0
   21.1380  -15.6162    0.0000 C   0  0  1  0  0  0
   19.9423  -17.6960    0.0000 C   0  0  2  0  0  0
   17.5318  -17.6960    0.0000 O   0  0
   21.1380  -17.0027    0.0000 C   0  0  2  0  0  0
   22.3274  -14.9229    0.0000 C   0  0
   19.9423  -19.0759    0.0000 O   0  0
   22.3274  -17.6960    0.0000 O   0  0
   23.3831  -15.8197    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  3  1  6
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  1
 15 18  1  0
 15 19  1  6
 16 20  1  6
 18 21  1  1
 19 22  1  0
  8  9  1  0
 16 18  1  0
M  END
> <Source_Id>
C03962

> <Synonyms>
(-)-Menthyl O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Menthyl O-beta-D-glucoside

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
2760

> <Molecular_Formula>
C16H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.20424

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
   21.9146  -12.4338    0.0000 C   0  0  2  0  0  0
   19.5940  -12.4338    0.0000 C   0  0  2  0  0  0
   21.9146  -13.7866    0.0000 O   0  0
   23.0807  -13.1045    0.0000 C   0  0
   21.9204  -11.0870    0.0000 O   0  0
   19.5940  -13.7808    0.0000 C   0  0  1  0  0  0
   18.6377  -11.5419    0.0000 C   0  0
   20.7600  -14.4572    0.0000 C   0  0  2  0  0  0
   24.2410  -12.4398    0.0000 C   0  0
   23.0807  -10.4223    0.0000 C   0  0
   18.4220  -14.4398    0.0000 C   0  0  2  0  0  0
   20.7950  -15.8042    0.0000 C   0  0
   24.2469  -11.0870    0.0000 C   0  0  1  0  0  0
   18.4103  -15.8450    0.0000 C   0  0  1  0  0  0
   17.2617  -13.7518    0.0000 C   0  0
   18.4161  -13.0870    0.0000 C   0  0
   25.4130  -10.4223    0.0000 C   0  0
   17.2441  -16.4397    0.0000 C   0  0  1  0  0  0
   16.0897  -14.4165    0.0000 C   0  0
   16.0780  -15.7575    0.0000 C   0  0  2  0  0  0
   17.2441  -17.7867    0.0000 C   0  0
   14.9118  -16.4339    0.0000 C   0  0  2  0  0  0
   16.0663  -18.4514    0.0000 C   0  0
   14.9060  -17.7750    0.0000 C   0  0  2  0  0  0
   13.7515  -15.7575    0.0000 C   0  0
   14.9001  -15.0812    0.0000 C   0  0
   13.7515  -18.4454    0.0000 C   0  0
   12.5795  -16.4339    0.0000 C   0  0
   12.5795  -17.7750    0.0000 C   0  0  2  0  0  0
   11.4132  -18.4454    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  1
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  6
 25 28  1  0
 27 29  1  0
 29 30  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  1  0
 28 29  1  0
M  END
> <Source_Id>
C03963

> <Synonyms>
(25S)-5beta-Spirostan-3beta-ol
 Sarsasapogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(25S)-5beta-Spirostan-3beta-ol

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
2761

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   20.2772  -14.7419    0.0000 C   0  0  1  0  0  0
   21.4878  -15.4438    0.0000 C   0  0
   19.0604  -15.4438    0.0000 C   0  0
   20.2772  -13.3447    0.0000 O   0  0
   21.4812  -16.9874    0.0000 O   0  0
   22.6983  -14.7419    0.0000 O   0  0
   17.8498  -14.7419    0.0000 C   0  0
   17.8498  -13.3447    0.0000 C   0  0
   16.6458  -15.4373    0.0000 C   0  0
   16.6393  -12.6364    0.0000 C   0  0
   15.4288  -14.7484    0.0000 C   0  0
   15.4288  -13.3447    0.0000 C   0  0
   14.2119  -12.6493    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 11 12  2  0
M  END
> <Source_Id>
C03964

> <Synonyms>
(R)-3-(4-Hydroxyphenyl)lactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-3-(4-Hydroxyphenyl)lactate

> <Canonical_Smiles>
O[C@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
2762

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   -0.3483   -0.1724    0.0000 C   0  0  1  0  0  0
    0.3138   -0.5517    0.0000 C   0  0  2  0  0  0
   -1.0069   -0.5586    0.0000 C   0  0  2  0  0  0
   -0.3552    0.5966    0.0000 C   0  0
    0.9793   -0.1655    0.0000 C   0  0  1  0  0  0
    0.3000   -1.2793    0.0000 C   0  0
   -1.0069   -1.3138    0.0000 C   0  0
   -1.6655   -0.1828    0.0000 C   0  0
   -1.0103    0.1931    0.0000 C   0  0
    0.3103    0.9828    0.0000 C   0  0
    0.9793    0.6034    0.0000 C   0  0  2  0  0  0
    2.3069   -0.1690    0.0000 C   0  0
   -0.3448   -1.6965    0.0000 C   0  0
   -1.6655   -1.7000    0.0000 C   0  0
   -2.3138   -0.5586    0.0000 C   0  0
    1.6483    0.9897    0.0000 C   0  0  2  0  0  0
    0.8966    1.4207    0.0000 C   0  0
    2.3103    0.6000    0.0000 C   0  0
   -2.3138   -1.3138    0.0000 C   0  0
    1.6483    1.7379    0.0000 C   0  0
   -2.9655   -1.6862    0.0000 O   0  0
    1.0000    2.1138    0.0000 C   0  0
    2.3034    2.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  2  0
 20 22  1  0
 20 23  1  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C03965

> <Synonyms>
(S)-20-Hydroxypregn-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-20-Hydroxypregn-4-en-3-one

> <Canonical_Smiles>
CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2763

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.7818  -14.7927    0.0000 C   0  0
   18.9979  -14.0977    0.0000 C   0  0
   18.9272  -15.6035    0.0000 C   0  0
   16.6622  -15.6035    0.0000 C   0  0
   16.6556  -13.9561    0.0000 N   0  0
   20.2012  -14.8119    0.0000 O   0  0
   18.9979  -12.7013    0.0000 O   0  0
   18.4896  -16.9418    0.0000 C   0  0
   17.0867  -16.9418    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  8  9  1  0
M  END
> <Source_Id>
C03969
DB04620

> <Synonyms>
1-Aminocyclopentanecarboxylate
 1-Aminocyclopentanecarboxylic acid
Cycloleucine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-Aminocyclopentanecarboxylate

> <Canonical_Smiles>
NC1(CCCC1)C(=O)O

> <MMDid>
2764

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    1.0655    1.2724    0.0000 C   0  0  2  0  0  0
    0.2379    0.5793    0.0000 O   0  0
    1.5966    1.6586    0.0000 O   0  0
    1.2724    0.6414    0.0000 C   0  0  2  0  0  0
    0.5966    1.7448    0.0000 C   0  0
   -0.6621   -0.0724    0.0000 C   0  0  1  0  0  0
    2.1379    1.2621    0.0000 C   0  0  1  0  0  0
    1.9483    0.6414    0.0000 C   0  0  1  0  0  0
    0.8966    0.1034    0.0000 O   0  0
   -0.0448    1.5724    0.0000 O   0  0
   -1.2379    0.2586    0.0000 O   0  0
   -0.6621   -0.7310    0.0000 C   0  0  1  0  0  0
    2.7724    1.4655    0.0000 C   0  0
    2.3345    0.1103    0.0000 O   0  0
   -1.8103   -0.0724    0.0000 C   0  0  2  0  0  0
   -1.2379   -1.0655    0.0000 C   0  0  2  0  0  0
   -0.0862   -1.0655    0.0000 O   0  0
    3.2655    1.0172    0.0000 O   0  0
   -2.3828    0.2586    0.0000 C   0  0
   -1.8103   -0.7310    0.0000 C   0  0  2  0  0  0
   -1.2379   -1.7241    0.0000 O   0  0
    3.8483    0.5759    0.0000 C   0  0  1  0  0  0
   -3.1552    0.4345    0.0000 O   0  0
   -2.3897   -1.3655    0.0000 O   0  0
    4.4276    0.9034    0.0000 O   0  0
    3.8483   -0.0862    0.0000 C   0  0  1  0  0  0
   -3.9793   -0.1586    0.0000 C   0  0  1  0  0  0
    5.0000    0.5759    0.0000 C   0  0  1  0  0  0
    4.4276   -0.4172    0.0000 C   0  0  2  0  0  0
    3.2931   -0.4069    0.0000 O   0  0
   -4.5552    0.1690    0.0000 O   0  0
   -3.9793   -0.8207    0.0000 C   0  0  1  0  0  0
    5.0000   -0.0862    0.0000 C   0  0  1  0  0  0
    5.5655    0.9034    0.0000 C   0  0
    4.4276   -1.0793    0.0000 O   0  0
   -5.1276   -0.1586    0.0000 C   0  0  1  0  0  0
   -4.5552   -1.1517    0.0000 C   0  0  2  0  0  0
   -3.4034   -1.1517    0.0000 O   0  0
    5.5655   -0.4172    0.0000 O   0  0
    6.0724    0.4793    0.0000 O   0  0
   -5.1276   -0.8207    0.0000 C   0  0  1  0  0  0
   -5.6931    0.1690    0.0000 C   0  0
   -4.5552   -1.8138    0.0000 O   0  0
   -5.6931   -1.1517    0.0000 O   0  0
   -6.2035   -0.2552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  1
 22 18  1  1
 19 23  1  0
 20 24  1  6
 22 25  1  0
 22 26  1  0
 27 23  1  6
 25 28  1  0
 26 29  1  0
 26 30  1  1
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  6
 29 35  1  6
 31 36  1  0
 32 37  1  0
 32 38  1  6
 33 39  1  6
 34 40  1  0
 36 41  1  0
 36 42  1  1
 37 43  1  1
 41 44  1  1
 42 45  1  0
  7  8  1  0
 16 20  1  0
 29 33  1  0
 37 41  1  0
M  END
> <Source_Id>
C03971

> <Synonyms>
1F-alpha-D-Galactosylraffinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1F-alpha-D-Galactosylraffinose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2765

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   13.4802   -9.6706    0.0000 C   0  0  1  0  0  0
   12.7549  -10.0908    0.0000 N   0  0
   13.4802   -8.8328    0.0000 C   0  0
   14.1952  -10.0805    0.0000 C   0  0
   12.0441   -9.6706    0.0000 C   0  0
   12.7549   -8.4194    0.0000 C   0  0
   14.1952  -10.9072    0.0000 O   0  0
   14.9059   -9.6637    0.0000 O   0  0
   12.0441   -8.8328    0.0000 C   0  0
   11.3257  -10.0805    0.0000 C   0  0
   10.6150   -9.6560    0.0000 O   0  0
   11.3257  -10.9038    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6  9  1  0
M  END
> <Source_Id>
C03972

> <Synonyms>
2,3,4,5-Tetrahydrodipicolinate
 delta1-Piperidine-2,6-dicarboxylate
 L-2,3,4,5-Tetrahydrodipicolinate
 (S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4,5-Tetrahydrodipicolinate

> <Canonical_Smiles>
OC(=O)[C@@H]1CCCC(=N1)C(=O)O

> <MMDid>
2766

> <Molecular_Formula>
C7H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.053159

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.0655    0.4103    0.0000 C   0  0
   -0.0517   -0.4103    0.0000 C   0  0
    0.6414    0.8379    0.0000 N   0  0
   -0.7793    0.8103    0.0000 N   0  0
    0.6724   -0.8138    0.0000 C   0  0
   -0.7552   -0.8345    0.0000 N   0  0
    1.3759    0.4310    0.0000 C   0  0
   -1.4931    0.3897    0.0000 C   0  0
    1.3862   -0.4000    0.0000 N   0  0
    0.6828   -1.6448    0.0000 O   0  0
   -1.4793   -0.4310    0.0000 C   0  0
    2.0828    0.8517    0.0000 N   0  0
   -2.2207    0.8000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C03975

> <Synonyms>
2-Amino-4,7-dihydroxypteridine
 Isoxanthopterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-4,7-dihydroxypteridine

> <Canonical_Smiles>
NC1=NC2=C(N=CC(=O)N2)C(=O)N1

> <MMDid>
2767

> <Molecular_Formula>
C6H5N5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.044325

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   18.4224  -15.7968    0.0000 C   0  0
   18.4224  -17.1798    0.0000 C   0  0
   18.9490  -14.4010    0.0000 C   0  0
   17.0394  -15.7968    0.0000 O   0  0
   18.4224  -18.5566    0.0000 C   0  0
   17.1094  -17.1798    0.0000 O   0  0
   18.4224  -13.0370    0.0000 C   0  0
   18.3908  -11.6983    0.0000 C   0  0
   19.7992  -13.0370    0.0000 O   0  0
   19.6217  -10.9750    0.0000 O   0  0
   17.2234  -10.9686    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C03979
DEHYDRO-3-DEOXY-L-RHAMNONATE

> <Synonyms>
2-Dehydro-3-deoxy-L-rhamnonate
2-dehydro-3-deoxy-l-rhamnonate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-L-rhamnonate

> <Canonical_Smiles>
CC(O)C(O)CC(=O)C(=O)O

> <MMDid>
2768

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   18.6079  -15.4620    0.0000 C   0  0  1  0  0  0
   18.6079  -14.0650    0.0000 C   0  0  1  0  0  0
   19.8182  -16.1702    0.0000 C   0  0  2  0  0  0
   17.4040  -16.1765    0.0000 O   0  0
   19.8182  -13.3697    0.0000 C   0  0  2  0  0  0
   17.4106  -13.3697    0.0000 O   0  0
   21.0415  -15.4620    0.0000 C   0  0
   19.8182  -17.5673    0.0000 N   0  0
   16.0006  -16.1765    0.0000 P   0  0
   21.0415  -14.0650    0.0000 C   0  0  1  0  0  0
   19.8182  -11.9663    0.0000 O   0  0
   14.6036  -16.1765    0.0000 O   0  0
   16.0006  -14.7731    0.0000 O   0  0
   16.0641  -17.5736    0.0000 O   0  0
   22.2582  -13.3697    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  9 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  6
  7 10  1  0
M  END
> <Source_Id>
C03980

> <Synonyms>
2-Deoxystreptamine 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxystreptamine 4-phosphate

> <Canonical_Smiles>
N[C@@H]1C[C@H](N)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
2769

> <Molecular_Formula>
C6H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.066775

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   19.0206  -15.1345    0.0000 C   0  0
   17.8043  -14.4330    0.0000 C   0  0
   20.2303  -14.4330    0.0000 C   0  0
   19.0206  -16.5373    0.0000 O   0  0
   16.5946  -15.1345    0.0000 C   0  0
   21.4401  -15.1345    0.0000 O   0  0
   20.2303  -13.0366    0.0000 O   0  0
   15.3847  -14.4330    0.0000 O   0  0
   16.5946  -16.5373    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C03981
LMFA01170061

> <Synonyms>
2-Hydroxyethylenedicarboxylate
 enol-Oxaloacetate
 enol-Oxaloacetic acid
 2-Hydroxybut-2-enedioic acid
LMFA01170061

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyethylenedicarboxylate

> <Canonical_Smiles>
OC(=O)\C=C(/O)\C(=O)O

> <MMDid>
2770

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.005875

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.7244  -15.5175    0.0000 C   0  0
   17.5937  -16.1669    0.0000 C   0  0
   18.7244  -14.2065    0.0000 N   0  0
   16.4631  -15.5175    0.0000 C   0  0
   17.5937  -17.4779    0.0000 C   0  0
   20.4024  -13.3944    0.0000 O   0  0
   20.3481  -12.0895    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C03982

> <Synonyms>
2-Methylpropanal O-methyloxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylpropanal O-methyloxime

> <Canonical_Smiles>
CO\N=C\C(C)C

> <MMDid>
2771

> <Molecular_Formula>
C5H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.084064

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   20.2420  -15.1200    0.0000 C   0  0
   19.0332  -15.8210    0.0000 C   0  0
   21.4576  -15.8210    0.0000 C   0  0
   19.0266  -14.4126    0.0000 C   0  0
   21.4447  -14.4061    0.0000 O   0  0
   17.8176  -15.1200    0.0000 C   0  0
   22.6665  -15.1200    0.0000 C   0  0
   16.6085  -15.8210    0.0000 C   0  0
   15.3996  -15.1200    0.0000 C   0  0
   14.1842  -15.8210    0.0000 C   0  0
   15.3996  -13.7244    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C03985
CPD-7984
CPD-7985
37-DIMETHYLOCTA-16-DIEN-3-OL
LMPR0102010004

> <Synonyms>
3,7-Dimethylocta-1,6-dien-3-ol
 Linalool
(+)-linalool
(-)-linalool
3,7-dimethylocta-1,6-dien-3-ol
LMPR0102010004

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,7-Dimethylocta-1,6-dien-3-ol

> <Canonical_Smiles>
CC(=CCCC(C)(O)C=C)C

> <MMDid>
2772

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.7964  -13.7398    0.0000 C   0  0
   19.0137  -14.4318    0.0000 C   0  0
   16.5852  -14.4318    0.0000 C   0  0
   17.7899  -12.3430    0.0000 C   0  0
   19.0137  -15.8416    0.0000 C   0  0
   20.2249  -13.7335    0.0000 N   0  0
   16.5852  -15.8416    0.0000 C   0  0
   18.9946  -11.6510    0.0000 O   0  0
   16.5789  -11.6573    0.0000 O   0  0
   17.7964  -16.5593    0.0000 C   0  0
   20.2249  -16.5399    0.0000 O   0  0
   17.7899  -17.9496    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
 10 12  1  0
  7 10  2  0
M  END
> <Source_Id>
C03986

> <Synonyms>
3-Hydroxy-4-methylanthranilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-4-methylanthranilate

> <Canonical_Smiles>
Cc1ccc(C(=O)O)c(N)c1O

> <MMDid>
2773

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   16.6213  -16.2016    0.0000 C   0  0
   15.4153  -15.4897    0.0000 C   0  0
   17.8466  -15.4897    0.0000 C   0  0
   16.6213  -17.5938    0.0000 I   0  0
   15.4153  -14.0782    0.0000 C   0  0
   14.2029  -16.1825    0.0000 O   0  0
   17.8466  -14.0782    0.0000 C   0  0
   16.6213  -13.3791    0.0000 C   0  0
   19.0527  -13.3791    0.0000 C   0  0
   20.2651  -14.0719    0.0000 C   0  0
   21.4711  -13.3726    0.0000 C   0  0
   20.2651  -15.4640    0.0000 O   0  0
   22.6772  -14.0656    0.0000 O   0  0
   21.4583  -11.9741    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  2  0
  7  8  1  0
M  END
> <Source_Id>
C03987

> <Synonyms>
3-Iodo-4-hydroxyphenylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Iodo-4-hydroxyphenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1ccc(O)c(I)c1

> <MMDid>
2774

> <Molecular_Formula>
C9H7IO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.938903

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    1.7483    1.8552    0.0000 C   0  0  2  0  0  0
    1.9828    1.1379    0.0000 C   0  0  1  0  0  0
    0.8103    1.0655    0.0000 O   0  0
    2.3517    2.2897    0.0000 O   0  0
    1.2138    2.3862    0.0000 C   0  0
    1.9931   -0.0552    0.0000 O   0  0
    2.7483    1.1379    0.0000 C   0  0  1  0  0  0
   -0.2103    0.3276    0.0000 C   0  0  1  0  0  0
    2.9655    1.8414    0.0000 C   0  0  1  0  0  0
    0.4897    2.1931    0.0000 O   0  0
    2.6552   -0.5586    0.0000 C   0  0  1  0  0  0
    3.1897    0.5345    0.0000 O   0  0
   -0.8655    0.7034    0.0000 O   0  0
   -0.2103   -0.4207    0.0000 C   0  0  1  0  0  0
    3.6862    2.0690    0.0000 C   0  0
    3.3103   -0.1862    0.0000 O   0  0
    2.6552   -1.3069    0.0000 C   0  0  1  0  0  0
   -1.5138    0.3276    0.0000 C   0  0  2  0  0  0
   -0.8655   -0.8000    0.0000 C   0  0  2  0  0  0
    0.4414   -0.8000    0.0000 O   0  0
    4.2448    1.5655    0.0000 O   0  0
    3.9621   -0.5586    0.0000 C   0  0  1  0  0  0
    3.3103   -1.6862    0.0000 C   0  0  2  0  0  0
    2.0276   -1.6724    0.0000 O   0  0
   -2.1621    0.7034    0.0000 C   0  0
   -1.5138   -0.4207    0.0000 C   0  0  2  0  0  0
   -0.8655   -1.5483    0.0000 O   0  0
    3.9621   -1.3069    0.0000 C   0  0  1  0  0  0
    4.6034   -0.1862    0.0000 C   0  0
    3.3103   -2.4345    0.0000 O   0  0
   -3.0379    0.9034    0.0000 O   0  0
   -2.1690   -1.1414    0.0000 O   0  0
    4.6034   -1.6862    0.0000 O   0  0
    5.1793   -0.6690    0.0000 O   0  0
   -3.9724    0.2276    0.0000 C   0  0  1  0  0  0
   -4.6276    0.6034    0.0000 O   0  0
   -3.9724   -0.5207    0.0000 C   0  0  1  0  0  0
   -5.2759    0.2276    0.0000 C   0  0  1  0  0  0
   -4.6276   -0.9000    0.0000 C   0  0  2  0  0  0
   -3.3207   -0.9000    0.0000 O   0  0
   -5.2759   -0.5207    0.0000 C   0  0  1  0  0  0
   -5.9172    0.6034    0.0000 C   0  0
   -4.6276   -1.6483    0.0000 O   0  0
   -5.9172   -0.9000    0.0000 O   0  0
   -6.4965    0.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  6
  2  7  1  0
  8  3  1  6
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  1
  8 13  1  0
  8 14  1  0
  9 15  1  6
 11 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  1
 18 25  1  1
 18 26  1  0
 19 27  1  1
 22 28  1  0
 22 29  1  6
 23 30  1  6
 25 31  1  0
 26 32  1  6
 28 33  1  6
 29 34  1  0
 35 31  1  6
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  1
 42 45  1  0
  7  9  1  0
 19 26  1  0
 23 28  1  0
 39 41  1  0
M  END
> <Source_Id>
C03989

> <Synonyms>
3F-alpha-D-Galactosylraffinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3F-alpha-D-Galactosylraffinose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2775

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    0.3966   -0.3310    0.0000 C   0  0  1  0  0  0
   -0.3207   -0.7379    0.0000 C   0  0  1  0  0  0
    0.4103    0.4966    0.0000 C   0  0  1  0  0  0
    1.1759   -0.5828    0.0000 C   0  0
   -1.0310   -0.3207    0.0000 C   0  0  1  0  0  0
   -0.3207   -1.5724    0.0000 C   0  0
    1.1862    0.7517    0.0000 C   0  0  2  0  0  0
   -0.3069    0.9310    0.0000 C   0  0
    0.5966    1.3138    0.0000 C   0  0
    1.6552    0.0966    0.0000 C   0  0
   -1.7552   -0.7379    0.0000 C   0  0  2  0  0  0
   -1.0241    0.5103    0.0000 C   0  0
   -1.0310   -1.9862    0.0000 C   0  0
    1.4621    1.5448    0.0000 C   0  0  1  0  0  0
   -1.7552   -1.5724    0.0000 C   0  0  2  0  0  0
   -2.4759   -0.3207    0.0000 C   0  0
   -1.7552    0.0862    0.0000 C   0  0
    2.2759    1.6965    0.0000 C   0  0
    0.9103    2.1793    0.0000 C   0  0
   -2.4759   -1.9862    0.0000 C   0  0
   -3.1828   -0.7379    0.0000 C   0  0
    2.8000    1.0690    0.0000 C   0  0
   -3.1828   -1.5724    0.0000 C   0  0  1  0  0  0
    3.6138    1.2138    0.0000 C   0  0
   -3.9069   -2.0000    0.0000 O   0  0
    4.1414    0.5793    0.0000 O   0  0
    3.8966    1.9828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 24 27  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C03990
LMST04010003

> <Synonyms>
3alpha-Hydroxy-5beta-cholanate
 3alpha-Hydroxy-5beta-cholanic acid
 Lithocholic acid
 Lithocholate
LMST04010003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2776

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   17.1692  -13.3707    0.0000 C   0  0  1  0  0  0
   17.1692  -14.7805    0.0000 C   0  0  1  0  0  0
   15.9463  -12.6755    0.0000 O   0  0
   18.3859  -12.6755    0.0000 O   0  0
   15.9463  -15.4756    0.0000 C   0  0  2  0  0  0
   18.3859  -15.4756    0.0000 O   0  0
   14.7361  -13.3707    0.0000 C   0  0  1  0  0  0
   19.5959  -13.3772    0.0000 C   0  0
   14.7361  -14.7805    0.0000 C   0  0  1  0  0  0
   15.9463  -16.8725    0.0000 O   0  0
   13.5324  -12.6755    0.0000 C   0  0
   19.5959  -14.7805    0.0000 C   0  0
   20.7998  -12.6821    0.0000 C   0  0
   13.5324  -15.4756    0.0000 O   0  0
   12.4639  -13.5768    0.0000 O   0  0
   20.7998  -15.4885    0.0000 C   0  0
   22.0164  -13.3772    0.0000 C   0  0
   22.0164  -14.7805    0.0000 C   0  0
   23.2266  -15.4756    0.0000 C   0  0
   23.2266  -16.8789    0.0000 O   0  0
   24.4366  -14.7741    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 11 15  1  0
 12 16  2  0
 13 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  7  9  1  0
 17 18  2  0
M  END
> <Source_Id>
C03993

> <Synonyms>
4-(beta-D-Glucosyloxy)benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(beta-D-Glucosyloxy)benzoate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2777

> <Molecular_Formula>
C13H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.08452

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.4100  -16.1846    0.0000 C   0  0
   17.2004  -15.4677    0.0000 C   0  0
   19.6325  -15.4677    0.0000 C   0  0
   18.4037  -17.5733    0.0000 C   0  0
   17.2004  -14.0595    0.0000 C   0  0
   19.6325  -14.0595    0.0000 C   0  0
   17.2004  -18.2647    0.0000 O   0  0
   18.4100  -13.3682    0.0000 C   0  0
   18.4037  -11.9730    0.0000 N   0  0
   19.6068  -11.2753    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C03994
4-HYDROXYMETHYLPHENYLHYDRAZINE

> <Synonyms>
4-Hydroxymethylphenylhydrazine
4-hydroxymethylphenylhydrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxymethylphenylhydrazine

> <Canonical_Smiles>
NNc1ccc(CO)cc1

> <MMDid>
2778

> <Molecular_Formula>
C7H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.079313

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    2.2751  -10.8833    0.0000 C   0  0  2  0  0  0
    2.2751  -11.7125    0.0000 C   0  0  2  0  0  0
    2.9954  -12.1291    0.0000 C   0  0
    3.7116  -11.7125    0.0000 C   0  0  1  0  0  0
    3.7116  -10.8833    0.0000 C   0  0  1  0  0  0
    2.9954  -10.4708    0.0000 C   0  0
    4.4305  -12.1286    0.0000 N   0  0
    5.1459  -12.5375    0.0000 C   0  0
    5.1474  -13.3620    0.0000 C   0  0
    5.8628  -13.7750    0.0000 C   0  0
    6.5766  -13.3594    0.0000 C   0  0
    6.5751  -12.5349    0.0000 C   0  0
    5.8597  -12.1260    0.0000 C   0  0
    7.2960  -13.7747    0.0000 N   0  3
    8.0084  -13.3500    0.0000 O   0  5
    7.2917  -14.6000    0.0000 O   0  0
    4.4305  -10.4713    0.0000 O   0  0
    2.9965   -9.6416    0.0000 O   0  0
    1.5608  -10.4704    0.0000 O   0  0
    1.5604  -12.1247    0.0000 C   0  0
    0.8461  -11.7120    0.0000 O   0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
 11 14  1  0
  4  7  1  1
 14 15  1  0
  1  2  1  0
 14 16  2  0
  7  8  1  0
  5 17  1  1
  2  3  1  0
  6 18  2  0
  3  4  1  0
  1 19  1  1
  4  5  1  0
  5  6  1  0
  2 20  1  6
  6  1  1  0
 20 21  1  0
M  CHG  2  14   1  15  -1
M  END
> <Source_Id>
C03995

> <Synonyms>
4-Nitrophenyl-3-ketovalidamine
 p-Nitrophenyl-3-ketovalidamine
 N-(4-Nitrophenyl)-3-ketovalidamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Nitrophenyl-3-ketovalidamine

> <Canonical_Smiles>
OC[C@H]1C[C@H](Nc2ccc(cc2)[N+](=O)[O-])[C@H](O)C(=O)[C@@H]1O

> <MMDid>
2779

> <Molecular_Formula>
C13H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.100838

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.7344  -13.7242    0.0000 C   0  0
   21.9623  -14.4250    0.0000 C   0  0
   19.5258  -14.4250    0.0000 C   0  0
   20.7344  -12.3099    0.0000 C   0  0
   23.1710  -13.7242    0.0000 C   0  0
   21.9623  -15.8264    0.0000 C   0  0
   18.3108  -13.7307    0.0000 O   0  0
   21.9623  -11.5963    0.0000 N   0  0
   23.1710  -12.3099    0.0000 C   0  0
   24.3794  -14.4250    0.0000 O   0  0
   20.8236  -16.5273    0.0000 O   0  0
   17.1021  -14.4314    0.0000 C   0  0  2  0  0  0
   24.4180  -11.6285    0.0000 C   0  0
   15.8870  -13.7307    0.0000 O   0  0
   17.1021  -15.8330    0.0000 C   0  0  1  0  0  0
   14.6720  -14.4314    0.0000 C   0  0  1  0  0  0
   15.8870  -16.5336    0.0000 C   0  0  2  0  0  0
   18.2079  -16.5216    0.0000 O   0  0
   14.6720  -15.8330    0.0000 C   0  0  2  0  0  0
   13.4762  -13.7307    0.0000 C   0  0
   15.8870  -17.9287    0.0000 O   0  0
   13.4762  -16.5336    0.0000 O   0  0
   12.4027  -14.6372    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
 12  7  1  1
  9 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8  9  2  0
 17 19  1  0
M  END
> <Source_Id>
C03996

> <Synonyms>
5'-O-beta-D-Glucosylpyridoxine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-O-beta-D-Glucosylpyridoxine

> <Canonical_Smiles>
Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O

> <MMDid>
2780

> <Molecular_Formula>
C14H21NO8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.126719

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    1.0759    0.0828    0.0000 N   0  0
    0.6517   -1.0931    0.0000 C   0  0  2  0  0  0
    1.7345    0.4655    0.0000 C   0  0
    0.4276    0.4655    0.0000 C   0  0
    0.0414   -0.6552    0.0000 O   0  0
    0.4207   -1.8103    0.0000 C   0  0
    1.7345    1.2241    0.0000 C   0  0
    0.4276    1.2241    0.0000 N   0  0
   -0.2241    0.0931    0.0000 O   0  0
   -0.5621   -1.0931    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.8103    0.0000 C   0  0  1  0  0  0
    1.0759    1.6000    0.0000 C   0  0
    2.3828    1.6000    0.0000 C   0  0
   -1.2759   -0.8552    0.0000 C   0  0
   -0.7793   -2.4138    0.0000 O   0  0
    1.0759    2.3483    0.0000 N   0  0
    3.0345    1.2276    0.0000 O   0  0
   -1.4276   -0.1241    0.0000 O   0  0
   -2.1793   -0.1207    0.0000 P   0  0
   -2.9310   -0.1207    0.0000 O   0  0
   -2.1793    0.6276    0.0000 O   0  0
   -2.1862   -0.8724    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  1
 11 15  1  6
 12 16  1  0
 13 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  8 12  2  0
 10 11  1  0
M  END
> <Source_Id>
C03997

> <Synonyms>
5-Hydroxymethyldeoxycytidylate
 2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxymethyldeoxycytidylate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2

> <MMDid>
2781

> <Molecular_Formula>
C10H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.067504

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    1.3483    0.0207    0.0000 C   0  0
    0.7207    0.4621    0.0000 N   0  0
    2.0793    0.5621    0.0000 C   0  0
    1.4276   -0.8172    0.0000 N   0  0
   -0.0379    0.2103    0.0000 C   0  0  2  0  0  0
    1.0035    1.2828    0.0000 C   0  0
    1.8586    1.2793    0.0000 N   0  3
    2.8172    0.2310    0.0000 C   0  0
    2.2069   -1.1586    0.0000 C   0  0
   -0.7069    0.7172    0.0000 O   0  0
   -0.2931   -0.5276    0.0000 C   0  0  1  0  0  0
    2.5621    2.1172    0.0000 C   0  0
    2.9138   -0.6448    0.0000 N   0  0
    3.4724    0.7207    0.0000 O   0  0
    2.2966   -1.9759    0.0000 N   0  0
   -1.3586    0.2448    0.0000 C   0  0  1  0  0  0
   -1.1103   -0.5276    0.0000 C   0  0  1  0  0  0
    0.1862   -1.1931    0.0000 O   0  0
   -2.1379    0.5034    0.0000 C   0  0
   -1.3690   -1.3035    0.0000 O   0  0
   -2.7552   -0.0483    0.0000 O   0  0
   -3.5759   -0.0483    0.0000 P   0  0
   -3.5793   -0.8690    0.0000 O   0  0
   -4.3966   -0.0483    0.0000 O   0  0
   -3.5793    0.7724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  6
 16 19  1  1
 17 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  6  7  2  0
  9 13  1  0
 16 17  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C03998

> <Synonyms>
7-Methylguanosine 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methylguanosine 5'-phosphate

> <Canonical_Smiles>
C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13

> <MMDid>
2782

> <Molecular_Formula>
C11H17N5O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
378.082026

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   -2.5241    0.9103    0.0000 P   0  0
   -1.2931    0.9103    0.0000 O   0  0
   -3.3483    0.9069    0.0000 O   0  0
   -2.5276    1.7345    0.0000 O   0  0
   -2.5276    0.0862    0.0000 O   0  0
   -0.8828    0.1966    0.0000 C   0  0
   -4.0621    0.4931    0.0000 C   0  0
   -0.0586    0.1966    0.0000 C   0  0
   -4.7759    0.9069    0.0000 C   0  0
   -4.0621   -0.3310    0.0000 O   0  0
    0.3552   -0.5172    0.0000 C   0  0
    0.3552    0.9103    0.0000 O   0  0
   -4.7759    1.7310    0.0000 C   0  0
   -5.4897    0.4931    0.0000 N   0  0
    1.1793   -0.5172    0.0000 O   0  0
    2.0000   -0.5138    0.0000 P   0  0
    3.2759   -0.5138    0.0000 O   0  0
    1.9966    0.3103    0.0000 O   0  0
    1.9966   -1.3379    0.0000 O   0  0
    3.6897   -1.2276    0.0000 C   0  0
    4.5138   -1.2276    0.0000 C   0  0
    4.9276   -1.9448    0.0000 C   0  0
    4.9276   -0.5138    0.0000 O   0  0
    5.7517   -1.9448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9   2   6   8  11  12  15  16  18  19
M  SBL   1  2   1  16
M  SDI   1  4   -1.9310    0.5000   -1.9310    1.3379
M  SDI   1  4    2.6000   -0.0828    2.6000   -0.9103
M  END
> <Source_Id>
C03999
ALANYL-POLYGLYCEROLPHOSPHATE

> <Synonyms>
Alanyl-poly(glycerolphosphate)
 (D-Ala1->2Gro-1-P)n
alanyl-poly(glycerolphosphate)

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Alanyl-poly(glycerolphosphate)

> <Canonical_Smiles>
CC(N)C(=O)OP(=O)(O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
2783

> <Molecular_Formula>
C9H21NO12P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.053903

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   16.0334  -14.7448    0.0000 C   0  0
   17.2386  -14.0397    0.0000 C   0  0
   16.0334  -16.1552    0.0000 C   0  0
   14.8091  -14.0462    0.0000 C   0  0
   18.4435  -14.7448    0.0000 O   0  0
   14.8091  -16.8666    0.0000 C   0  0
   13.6040  -14.7448    0.0000 C   0  0
   19.6552  -14.0462    0.0000 C   0  0
   13.6040  -16.1552    0.0000 C   0  0
   20.8601  -14.7448    0.0000 C   0  0
   19.6552  -12.6487    0.0000 O   0  0
   22.0653  -14.0462    0.0000 C   0  0
   20.8601  -16.1358    0.0000 C   0  0
   23.2767  -14.7448    0.0000 C   0  0
   22.0653  -12.6487    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
  7  9  1  0
M  END
> <Source_Id>
C04000
BENZYL-2-METHYL-3-OXOBUTANOATE

> <Synonyms>
Benzyl 2-methyl-3-oxobutanoate
benzyl-2-methyl-3-oxobutanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzyl 2-methyl-3-oxobutanoate

> <Canonical_Smiles>
CC(C(=O)C)C(=O)OCc1ccccc1

> <MMDid>
2784

> <Molecular_Formula>
C12H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.094295

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   20.2033  -14.1082    0.0000 C   0  0
   20.2033  -12.6980    0.0000 C   0  0
   21.4341  -14.8133    0.0000 O   0  0
   18.9790  -14.8198    0.0000 C   0  0
   21.4212  -11.9800    0.0000 C   0  0
   18.9790  -11.9992    0.0000 C   0  0
   22.6649  -14.1082    0.0000 C   0  0
   17.7738  -14.1082    0.0000 C   0  0
   22.6584  -12.6916    0.0000 C   0  0
   21.4149  -10.5890    0.0000 O   0  0
   17.7738  -12.6980    0.0000 C   0  0
   23.8698  -14.8198    0.0000 C   0  0
   16.5560  -14.8004    0.0000 O   0  0
   23.8570  -16.2171    0.0000 C   0  0
   25.0750  -14.1403    0.0000 C   0  0
   15.3509  -15.4929    0.0000 C   0  0  2  0  0  0
   24.9724  -16.9159    0.0000 C   0  0
   26.2801  -14.8389    0.0000 C   0  0
   14.1329  -14.8004    0.0000 O   0  0
   15.3509  -16.8966    0.0000 C   0  0  1  0  0  0
   26.2673  -16.2365    0.0000 C   0  0
   12.9214  -15.4992    0.0000 C   0  0  1  0  0  0
   14.1329  -17.5888    0.0000 C   0  0  2  0  0  0
   16.5560  -17.5888    0.0000 O   0  0
   12.9214  -16.8966    0.0000 C   0  0  2  0  0  0
   11.7291  -14.8004    0.0000 C   0  0
   14.1329  -18.9799    0.0000 O   0  0
   11.7291  -17.5888    0.0000 O   0  0
   10.6585  -15.6979    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 12 14  1  0
 12 15  2  0
 16 13  1  1
 14 17  2  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
  7  9  1  0
  8 11  1  0
 18 21  2  0
 23 25  1  0
M  END
> <Source_Id>
C04007

> <Synonyms>
Flavanone 7-O-beta-D-glucoside
 Flavanone 7-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavanone 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2785

> <Molecular_Formula>
C21H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.13147

$$$$

  SciTegic01210910582D

 66 69  0  0  1  0            999 V2000
    7.5263  -11.3391    0.0000 C   0  0  2  0  0  0
    7.0167  -12.0043    0.0000 C   0  0  1  0  0  0
    8.3430  -11.4462    0.0000 O   0  0
    7.2124  -10.5633    0.0000 O   0  0
    6.1966  -11.8861    0.0000 C   0  0  2  0  0  0
    7.3306  -12.7725    0.0000 N   0  0
    9.1630  -11.5569    0.0000 C   0  0  2  0  0  0
    6.3846  -10.4560    0.0000 C   0  0  1  0  0  0
    5.8784  -11.1102    0.0000 C   0  0  1  0  0  0
    5.6862  -12.5402    0.0000 O   0  0
    6.8168  -13.4233    0.0000 C   0  0
    9.6693  -10.9069    0.0000 C   0  0  2  0  0  0
    9.4811  -12.3328    0.0000 C   0  0  1  0  0  0
    6.0665   -9.6913    0.0000 C   0  0
    5.0583  -10.9954    0.0000 O   0  0
    7.1349  -14.1915    0.0000 C   0  0
    6.0001  -13.3126    0.0000 O   0  0
   10.4970  -11.0141    0.0000 O   0  0
    9.3553  -10.1421    0.0000 C   0  0
   10.3013  -12.4510    0.0000 C   0  0  2  0  0  0
    8.9674  -12.9870    0.0000 O   0  0
    6.5768   -9.0371    0.0000 O   0  0
    4.2451  -10.8924    0.0000 C   0  0  2  0  0  0
   10.8109  -11.7900    0.0000 C   0  0
    9.8615   -9.4879    0.0000 O   0  0
   10.6076  -13.2158    0.0000 N   0  0
    3.9277  -10.1199    0.0000 O   0  0
    3.7355  -11.5492    0.0000 C   0  0  2  0  0  0
   11.6310  -11.9047    0.0000 N   0  0
   10.1014  -13.8699    0.0000 C   0  0
    3.1000  -10.0094    0.0000 C   0  0  1  0  0  0
    2.9078  -11.4352    0.0000 C   0  0  2  0  0  0
    4.0460  -12.3217    0.0000 O   0  0
   11.9491  -12.6620    0.0000 C   0  0
   10.4120  -14.6348    0.0000 C   0  0
    9.2848  -13.7594    0.0000 O   0  0
    2.5939  -10.6594    0.0000 C   0  0  2  0  0  0
    2.7819   -9.2404    0.0000 C   0  0
    2.4016  -11.9414    0.0000 O   0  0
   12.7658  -12.7725    0.0000 C   0  0
   11.4430  -13.3195    0.0000 O   0  0
    1.7772  -10.5522    0.0000 O   0  0
    3.2922   -8.5904    0.0000 O   0  0
   13.0797  -13.5374    0.0000 C   0  0  2  0  0  0
    1.0642  -10.9622    0.0000 C   0  0  2  0  0  0
   12.5694  -14.1915    0.0000 N   0  0
   13.8999  -13.6522    0.0000 C   0  0
    0.3402  -10.5522    0.0000 O   0  0
    1.0642  -11.8010    0.0000 C   0  0  2  0  0  0
   12.8917  -14.9522    0.0000 C   0  0
   14.4060  -12.9904    0.0000 N   0  0
   14.2138  -14.4169    0.0000 O   0  0
   -0.3803  -10.9622    0.0000 C   0  0  1  0  0  0
    0.3402  -12.2221    0.0000 C   0  0  2  0  0  0
    1.6699  -12.4400    0.0000 O   0  0
   13.7077  -15.0711    0.0000 C   0  0
   12.3814  -15.6139    0.0000 O   0  0
   -0.3803  -11.8010    0.0000 C   0  0  2  0  0  0
   -1.0974  -10.5522    0.0000 C   0  0
    0.3284  -13.0457    0.0000 O   0  0
   -1.0974  -12.2111    0.0000 O   0  0
   -1.0974   -9.7245    0.0000 O   0  0
   -1.9251   -9.7245    0.0000 P   0  0
   -2.7487   -9.7245    0.0000 O   0  0
   -1.9251   -8.8967    0.0000 O   0  0
   -1.9251  -10.5522    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  6
 38 43  1  0
 40 44  1  0
 45 42  1  1
 44 46  1  1
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 47 51  1  0
 47 52  2  0
 48 53  1  0
 49 54  1  0
 49 55  1  1
 50 56  1  0
 50 57  2  0
 53 58  1  0
 53 59  1  1
 54 60  1  1
 58 61  1  6
 59 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  2  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
 54 58  1  0
M  END
> <Source_Id>
C04010

> <Synonyms>
Glycoprotein phospho-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycoprotein phospho-D-mannose

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=
O)C)C(=O)N

> <MMDid>
2786

> <Molecular_Formula>
C34H58N5O26P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
983.310772

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
    0.3483   -0.4069    0.0000 C   0  0  1  0  0  0
    0.3483    0.3517    0.0000 C   0  0  1  0  0  0
   -0.3069   -0.7897    0.0000 C   0  0  2  0  0  0
    1.1448   -1.1483    0.0000 N   0  0
   -0.3069    0.7276    0.0000 O   0  0
    1.1138    1.2517    0.0000 C   0  0
   -0.9586   -0.4069    0.0000 C   0  0
   -0.3103   -1.5379    0.0000 O   0  0
    1.1483   -1.9000    0.0000 C   0  0
   -0.9586    0.3517    0.0000 C   0  0  1  0  0  0
    1.1138    2.0035    0.0000 C   0  0
    0.3621    1.2517    0.0000 O   0  0
   -0.9621   -1.9103    0.0000 C   0  0
    1.7966   -2.2724    0.0000 C   0  0
    0.5000   -2.2759    0.0000 O   0  0
   -1.3035    1.0172    0.0000 C   0  0
   -1.6483    0.3517    0.0000 O   0  0
    1.6414    2.5345    0.0000 C   0  0
    0.3621    2.0035    0.0000 O   0  0
   -1.6069   -1.5345    0.0000 C   0  0
   -0.9586   -2.6621    0.0000 O   0  0
   -0.9000    1.6483    0.0000 O   0  0
   -2.0345    1.0103    0.0000 O   0  0
    2.3690    2.3414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 10 17  1  0
 11 18  1  0
 11 19  1  0
 13 20  1  0
 13 21  2  0
 16 22  1  0
 16 23  2  0
 18 24  1  0
  7 10  1  0
M  END
> <Source_Id>
C04015
HMDB00796

> <Synonyms>
N-Acetyl-4-O-acetylneuraminate
N-Acetyl-4-O-acetylneuraminic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-4-O-acetylneuraminate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(=O)O)OC(=O)C

> <MMDid>
2787

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
    0.3517   -0.3379    0.0000 C   0  0  1  0  0  0
    0.9621    0.8414    0.0000 C   0  0
    0.3517   -1.0966    0.0000 C   0  0  1  0  0  0
   -0.3069    0.0379    0.0000 O   0  0
    0.9621    1.5966    0.0000 C   0  0
    0.0034    1.3828    0.0000 O   0  0
   -0.3069   -1.4793    0.0000 C   0  0  2  0  0  0
    1.1483   -1.8414    0.0000 N   0  0
   -0.9552   -0.3379    0.0000 C   0  0  1  0  0  0
    1.4897    2.1276    0.0000 C   0  0
    0.3897    2.1586    0.0000 O   0  0
   -0.6517    1.7483    0.0000 C   0  0
   -0.9552   -1.0966    0.0000 C   0  0
   -0.3069   -2.2310    0.0000 O   0  0
    1.1483   -2.5897    0.0000 C   0  0
   -1.3035    0.3276    0.0000 C   0  0
   -1.6483   -0.3414    0.0000 O   0  0
    2.2138    1.9345    0.0000 O   0  0
   -1.2931    1.3586    0.0000 C   0  0
   -0.6621    2.4966    0.0000 O   0  0
    1.8000   -2.9655    0.0000 C   0  0
    0.5000   -2.9655    0.0000 O   0  0
   -0.9000    0.9586    0.0000 O   0  0
   -2.0310    0.3172    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
  9 16  1  1
  9 17  1  0
 10 18  1  0
 12 19  1  0
 12 20  2  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
  9 13  1  0
M  END
> <Source_Id>
C04016

> <Synonyms>
N-Acetyl-7-O-acetylneuraminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-7-O-acetylneuraminate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(=O)C)C(O)CO)C(=O)O

> <MMDid>
2788

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -0.1000   -0.0793    0.0000 C   0  0  1  0  0  0
   -0.1000   -0.8379    0.0000 C   0  0  1  0  0  0
   -0.7586    0.2966    0.0000 O   0  0
    0.6000    0.8310    0.0000 C   0  0
   -0.7586   -1.2207    0.0000 C   0  0  2  0  0  0
    0.6966   -1.5793    0.0000 N   0  0
   -1.4069   -0.0793    0.0000 C   0  0  1  0  0  0
    0.6000    1.5862    0.0000 C   0  0
   -0.1483    0.8310    0.0000 O   0  0
   -1.4069   -0.8379    0.0000 C   0  0
   -0.7621   -1.9690    0.0000 O   0  0
    0.6966   -2.3310    0.0000 C   0  0
   -1.7552    0.5862    0.0000 C   0  0
   -2.1000   -0.0793    0.0000 O   0  0
    1.1310    2.1138    0.0000 C   0  0
   -0.1793    1.5793    0.0000 O   0  0
    1.3483   -2.7034    0.0000 C   0  0
    0.0483   -2.7069    0.0000 O   0  0
   -1.3517    1.2172    0.0000 O   0  0
   -2.4828    0.5793    0.0000 O   0  0
    1.8552    1.9207    0.0000 O   0  0
    2.0483    1.1966    0.0000 C   0  0
    1.5172    0.6690    0.0000 C   0  0
    2.7759    1.0069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7 10  1  0
M  END
> <Source_Id>
C04017

> <Synonyms>
N-Acetyl-9-O-acetylneuraminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-9-O-acetylneuraminate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(O)C(O)COC(=O)C)C(=O)O

> <MMDid>
2789

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   19.9518  -13.2576    0.0000 C   0  0  1  0  0  0
   20.0100  -14.7718    0.0000 N   0  0
   18.8041  -12.4645    0.0000 C   0  0
   21.2673  -12.7933    0.0000 C   0  0
   20.7321  -15.9777    0.0000 C   0  0  1  0  0  0
   17.4760  -12.9481    0.0000 C   0  0
   22.4150  -13.5994    0.0000 O   0  0
   21.2673  -11.4135    0.0000 O   0  0
   20.0487  -17.2026    0.0000 C   0  0
   22.1313  -15.9519    0.0000 C   0  0
   16.5797  -11.8712    0.0000 C   0  0
   18.6495  -17.2221    0.0000 O   0  0
   20.7772  -18.4019    0.0000 O   0  0
   15.2901  -12.3355    0.0000 C   0  0
   14.4004  -11.2716    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  9 12  1  0
  9 13  2  0
 11 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C04020

> <Synonyms>
N2-(D-1-Carboxyethyl)-L-lysine
 D-Lysopine
 Lysopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-(D-1-Carboxyethyl)-L-lysine

> <Canonical_Smiles>
C[C@@H](N[C@@H](CCCCN)C(=O)O)C(=O)O

> <MMDid>
2790

> <Molecular_Formula>
C9H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.126658

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.6167  -10.9292    0.0000 O   0  5
    1.3333  -10.5167    0.0000 C   0  0
    2.0500  -10.9292    0.0000 C   0  0
    2.7625  -10.5167    0.0000 C   0  0
    3.4792  -10.9292    0.0000 S   0  3
    4.1958  -10.5167    0.0000 C   0  0
    3.4792  -11.7583    0.0000 C   0  0
    1.3333   -9.6875    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  3  4  1  0
  2  8  2  0
M  CHG  2   1  -1   5   1
M  END
> <Source_Id>
C04022
SS-DIMETHYL-BETA-PROPIOTHETIN

> <Synonyms>
S,S-Dimethyl-beta-propiothetin
 S-Dimethylsulfonium propionic acid
 Dimethylpropiothetin
 DMPT
 DMSP
dimethylsulfoniopropionate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
S,S-Dimethyl-beta-propiothetin

> <Canonical_Smiles>
C[S+](C)CCC(=O)[O-]

> <MMDid>
2791

> <Molecular_Formula>
C5H10O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.040151

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   14.5244  -17.3625    0.0000 C   0  0  1  0  0  0
   13.8091  -16.9514    0.0000 C   0  0  1  0  0  0
   13.8081  -16.1264    0.0000 C   0  0  2  0  0  0
   14.5220  -15.7130    0.0000 C   0  0  1  0  0  0
   15.2370  -16.1246    0.0000 C   0  0  2  0  0  0
   15.2381  -16.9496    0.0000 O   0  0
   15.9510  -15.7112    0.0000 C   0  0
   15.9499  -14.8862    0.0000 O   0  0
   14.5210  -14.8880    0.0000 O   0  0
   13.0931  -15.7148    0.0000 O   0  0
   13.0953  -17.3651    0.0000 O   0  0
   14.5292  -18.1875    0.0000 C   0  0
   13.8125  -18.6000    0.0000 C   0  0
   13.8125  -19.4250    0.0000 C   0  0
   14.5287  -19.8375    0.0000 C   0  0
   15.2407  -18.6000    0.0000 C   0  0
   15.2372  -19.4250    0.0000 C   0  0
   15.9499  -19.8405    0.0000 C   0  0
   16.6661  -19.4311    0.0000 C   0  0
   16.6696  -18.6061    0.0000 C   0  0
   15.9569  -18.1906    0.0000 O   0  0
   17.3858  -18.1967    0.0000 C   0  0
   18.0964  -18.6141    0.0000 C   0  0
   18.8126  -18.2047    0.0000 C   0  0
   18.8161  -17.3797    0.0000 C   0  0
   18.1034  -16.9642    0.0000 C   0  0
   17.3872  -17.3736    0.0000 C   0  0
   15.9464  -20.6655    0.0000 O   0  0
   14.5306  -20.6625    0.0000 O   0  0
   13.0982  -18.1871    0.0000 O   0  0
   19.5323  -16.9703    0.0000 O   0  0
   12.3802  -16.9538    0.0000 C   0  0  2  0  0  0
   12.3800  -16.1329    0.0000 O   0  0
   11.6648  -15.7216    0.0000 C   0  0  1  0  0  0
   10.9511  -16.1353    0.0000 C   0  0  2  0  0  0
   10.9524  -16.9603    0.0000 C   0  0  1  0  0  0
   11.6675  -17.3716    0.0000 C   0  0  1  0  0  0
   11.6635  -14.8966    0.0000 C   0  0
   10.9484  -14.4853    0.0000 O   0  0
   10.2359  -15.7239    0.0000 O   0  0
   10.2386  -17.3739    0.0000 O   0  0
   11.6710  -18.1966    0.0000 O   0  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
  3 10  1  1
 20 22  1  0
  3  4  1  0
  2 11  1  6
  4  5  1  0
  5  6  1  0
  6  1  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  1 12  1  1
 18 28  2  0
 13 14  2  0
 15 29  1  0
 14 15  1  0
 13 30  1  0
 15 17  2  0
 25 31  1  0
 16 12  2  0
 32 11  1  1
 12 13  1  0
  5  7  1  1
  7  8  1  0
  1  2  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
  4  9  1  6
 34 38  1  1
  2  3  1  0
 38 39  1  0
 16 17  1  0
 35 40  1  6
 17 18  1  0
 36 41  1  1
 18 19  1  0
 37 42  1  6
M  END
> <Source_Id>
C04024

> <Synonyms>
Vitexin 2''-O-beta-D-glucoside
 Flavosativaside
 2''-O-Glucosylvitexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vitexin 2''-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4C(=O)C=C(Oc34)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2792

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   12.3203   -7.8883    0.0000 N   0  0
   12.9547   -8.3262    0.0000 C   0  0
   11.5616   -8.1365    0.0000 C   0  0  2  0  0  0
   12.6065   -7.0607    0.0000 C   0  0
   13.6858   -7.7883    0.0000 C   0  0
   13.0341   -9.1676    0.0000 N   0  0
   10.8858   -7.6296    0.0000 O   0  0
   11.3065   -8.8779    0.0000 C   0  0  1  0  0  0
   13.4651   -7.0641    0.0000 N   0  0
   14.4306   -8.1158    0.0000 C   0  0
   13.8203   -9.5158    0.0000 C   0  0
   10.2306   -8.1020    0.0000 C   0  0  1  0  0  0
   10.4858   -8.8779    0.0000 C   0  0  1  0  0  0
   11.6961   -9.5503    0.0000 O   0  0
   14.5272   -8.9986    0.0000 N   0  0
   15.0858   -7.6262    0.0000 N   0  0
    9.4478   -7.8469    0.0000 C   0  0
   10.2203   -9.6607    0.0000 O   0  0
    8.8340   -8.3951    0.0000 O   0  0
    8.0065   -8.3951    0.0000 P   0  0
    7.1823   -8.3951    0.0000 O   0  0
    8.0030   -9.2227    0.0000 O   0  0
    8.0030   -7.5710    0.0000 O   0  0
    6.4685   -7.9814    0.0000 C   0  0
    5.7547   -8.3917    0.0000 C   0  0
    6.4685   -7.1572    0.0000 O   0  0
    5.7547   -9.2158    0.0000 C   0  0
    5.0409   -7.9814    0.0000 C   0  0
    5.0409   -9.6296    0.0000 C   0  0
    4.3237   -8.3917    0.0000 C   0  0
    4.3237   -9.2158    0.0000 C   0  0
    6.4695   -9.6276    0.0000 O   0  0
    5.0417  -10.4546    0.0000 O   0  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  2  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 30 31  2  0
 27 32  1  0
  1  2  1  0
 29 33  1  0
M  END
> <Source_Id>
C04030

> <Synonyms>
(2,3-Dihydroxybenzoyl)adenylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2,3-Dihydroxybenzoyl)adenylate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O

> <MMDid>
2793

> <Molecular_Formula>
C17H18N5O10P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.079132

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   18.4037  -16.1587    0.0000 C   0  0
   18.4037  -14.7565    0.0000 C   0  0
   17.1861  -16.8663    0.0000 C   0  0
   19.6274  -16.8663    0.0000 C   0  0
   17.1861  -14.0681    0.0000 C   0  0
   19.6211  -14.0426    0.0000 C   0  0
   15.9879  -16.1587    0.0000 C   0  0
   20.8513  -16.1652    0.0000 C   0  0
   15.9879  -14.7565    0.0000 C   0  0
   17.1861  -12.6784    0.0000 O   0  0
   20.8448  -14.7500    0.0000 C   0  0
   19.6147  -12.6594    0.0000 O   0  0
   14.7831  -16.8471    0.0000 O   0  0
   22.0559  -16.8599    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C04033

> <Synonyms>
1,3,6,8-Naphthalenetetrol
 1,3,6,8-Tetrahydroxynaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,6,8-Naphthalenetetrol

> <Canonical_Smiles>
Oc1cc(O)c2c(O)cc(O)cc2c1

> <MMDid>
2794

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   -1.7966    0.4034    0.0000 C   0  0
   -1.7966   -0.3483    0.0000 O   0  0
   -1.1483    0.7793    0.0000 C   0  0
   -2.4448    0.7793    0.0000 O   0  0
   -1.7966   -1.0966    0.0000 C   0  0
   -0.5000    0.4034    0.0000 C   0  0
   -1.1483   -1.4724    0.0000 C   0  0
    0.1517    0.7793    0.0000 C   0  0
   -1.1483   -2.2207    0.0000 C   0  0
   -0.5000   -1.0966    0.0000 O   0  0
    0.8000    0.4034    0.0000 C   0  0
   -0.5000   -2.5966    0.0000 O   0  0
    1.4483    0.7793    0.0000 C   0  0
    0.2483   -2.5931    0.0000 P   0  0
    2.1000    0.4034    0.0000 C   0  0
    0.9966   -2.5931    0.0000 O   0  0
    0.2448   -1.8414    0.0000 O   0  0
    0.2448   -3.3414    0.0000 O   0  0
    2.7483    0.7862    0.0000 C   0  0
    2.7483    1.5345    0.0000 C   0  0
    2.1000    1.9103    0.0000 C   0  0
    1.4483    1.5345    0.0000 C   0  0
    0.7966    1.9035    0.0000 C   0  0
    0.1517    1.5241    0.0000 C   0  0
   -0.5034    1.8931    0.0000 C   0  0
   -1.1483    1.5103    0.0000 C   0  0
   -1.8000    1.8793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C04036
HMDB00327
1-PALMITOYLGLYCEROL-3-PHOSPHATE
LMGP10050010

> <Synonyms>
1-Palmitoylglycerol 3-phosphate
 1-Hexadecanoyl-sn-glycero-3-phosphate
1-Palmitoyl lysophosphatidic acid
1-palmitoylglycerol 3-phosphate
LMGP10050010

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Palmitoylglycerol 3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O

> <MMDid>
2795

> <Molecular_Formula>
C19H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.243342

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   18.8621  -14.0917    0.0000 C   0  0  1  0  0  0
   17.6393  -13.3966    0.0000 O   0  0
   18.8621  -15.4884    0.0000 C   0  0  1  0  0  0
   20.0721  -13.3903    0.0000 O   0  0
   16.4293  -14.0917    0.0000 C   0  0  1  0  0  0
   17.6393  -16.1963    0.0000 C   0  0  2  0  0  0
   20.0786  -16.1963    0.0000 O   0  0
   21.4688  -13.3837    0.0000 P   0  0
   16.4293  -15.4884    0.0000 C   0  0  1  0  0  0
   15.2129  -13.3903    0.0000 C   0  0
   17.6393  -17.5930    0.0000 O   0  0
   22.8655  -13.3837    0.0000 O   0  0
   21.4623  -11.9807    0.0000 O   0  0
   21.4623  -14.7804    0.0000 O   0  0
   15.2321  -16.1963    0.0000 O   0  0
   15.2192  -11.9936    0.0000 O   0  0
   14.0028  -14.0982    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  1
 10 16  1  0
 10 17  2  0
  6  9  1  0
M  END
> <Source_Id>
C04037

> <Synonyms>
1-Phospho-alpha-D-galacturonate
 D-Galacturonate 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phospho-alpha-D-galacturonate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)O[C@@H]([C@@H]1O)C(=O)O

> <MMDid>
2796

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   18.4699  -15.1134    0.0000 C   0  0
   17.2618  -14.4128    0.0000 C   0  0
   19.6782  -14.4128    0.0000 C   0  0
   18.4699  -16.5081    0.0000 O   0  0
   16.0470  -15.1134    0.0000 C   0  0
   16.0406  -13.7059    0.0000 C   0  0
   17.2618  -13.0118    0.0000 O   0  0
   20.8865  -15.1134    0.0000 O   0  0
   19.6782  -13.0118    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
M  END
> <Source_Id>
C04039
DIOH-ISOVALERATE

> <Synonyms>
2,3-Dihydroxy-3-methylbutanoate
 2,3-Dihydroxy-isovalerate
 2,3-Dihydroxy-isovaleric acid
2,3-dihydroxy-isovalerate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxy-3-methylbutanoate

> <Canonical_Smiles>
CC(C)(O)C(O)C(=O)O

> <MMDid>
2797

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.3581  -15.4960    0.0000 C   0  0
   19.5329  -16.1753    0.0000 C   0  0
   17.1891  -16.1813    0.0000 C   0  0  2  0  0  0
   18.3459  -14.1375    0.0000 C   0  0
   20.7141  -15.4837    0.0000 C   0  0
   19.5391  -17.5338    0.0000 C   0  0
   17.1891  -17.5276    0.0000 C   0  0
   16.0204  -15.5204    0.0000 C   0  0
   16.8384  -14.7093    0.0000 C   0  0
   19.5269  -13.4459    0.0000 C   0  0
   20.7202  -14.1252    0.0000 C   0  0  2  0  0  0
   23.0762  -15.4960    0.0000 C   0  0
   18.3641  -18.2069    0.0000 C   0  0
   16.0204  -18.2069    0.0000 C   0  0
   14.8700  -16.1813    0.0000 C   0  0
   21.9012  -13.4398    0.0000 C   0  0
   20.4422  -12.7238    0.0000 C   0  0
   23.0762  -14.1312    0.0000 C   0  0
   14.8700  -17.5276    0.0000 C   0  0
   21.9074  -12.1119    0.0000 C   0  0  2  0  0  0
   13.7133  -18.1886    0.0000 O   0  0
   20.7569  -11.4387    0.0000 C   0  0
   23.0577  -11.4510    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  1  6
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C04042

> <Synonyms>
20alpha-Hydroxy-4-pregnen-3-one
 20alpha-Hydroxypregn-4-en-3-one
 20alpha-Hydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20alpha-Hydroxy-4-pregnen-3-one

> <Canonical_Smiles>
C[C@H](O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
2798

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.4409  -14.7946    0.0000 C   0  0
   18.7427  -13.5776    0.0000 C   0  0
   18.7362  -16.0184    0.0000 C   0  0
   20.8311  -14.7946    0.0000 C   0  0
   17.3268  -13.5904    0.0000 C   0  0
   17.3462  -16.0247    0.0000 C   0  0
   21.5294  -15.9991    0.0000 C   0  0
   16.6285  -14.8074    0.0000 C   0  0
   16.6285  -12.3859    0.0000 O   0  0
   20.8311  -17.2098    0.0000 O   0  0
   15.2385  -14.8203    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C04043
HMDB03791
34-DIHYDROXYPHENYLACETALDEHYDE
C04043
M_34dhpac_c

> <Synonyms>
3,4-Dihydroxyphenylacetaldehyde
 Protocatechuatealdehyde
3,4-Dihydroxyphenylacetaldehyde
3,4-dihydroxyphenylacetaldehyde
3,4-Dihydroxyphenylacetaldehyde
3,4-Dihydroxyphenylacetaldehyde

> <Source>
KEGG_Compound
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxyphenylacetaldehyde

> <Canonical_Smiles>
Oc1ccc(CC=O)cc1O

> <MMDid>
2799

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   17.8468  -14.7491    0.0000 C   0  0
   16.6431  -15.4442    0.0000 C   0  0
   17.8468  -13.3460    0.0000 C   0  0
   19.0633  -15.4508    0.0000 C   0  0
   15.4266  -14.7491    0.0000 C   0  0
   16.6431  -16.9810    0.0000 O   0  0
   16.6367  -12.6380    0.0000 C   0  0
   20.2734  -14.7491    0.0000 C   0  0
   15.4266  -13.3523    0.0000 C   0  0
   14.2165  -15.4571    0.0000 O   0  0
   21.4835  -15.4508    0.0000 C   0  0
   21.4835  -16.9874    0.0000 O   0  0
   22.7000  -14.7491    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  7  9  1  0
M  END
> <Source_Id>
C04044
2-3-DIHYDROXYPHENYL-PROPIONATE

> <Synonyms>
3-(2,3-Dihydroxyphenyl)propanoate
 2,3-Dihydroxyphenylpropanoate
3-(2,3-dihydroxyphenyl)propionate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(2,3-Dihydroxyphenyl)propanoate

> <Canonical_Smiles>
OC(=O)CCc1cccc(O)c1O

> <MMDid>
2800

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   15.3779  -14.8109    0.0000 C   0  0
   15.3779  -13.4087    0.0000 C   0  0
   16.5935  -15.5055    0.0000 C   0  0
   14.1686  -15.5184    0.0000 O   0  0
   16.5935  -12.7010    0.0000 C   0  0
   14.1621  -12.7139    0.0000 O   0  0
   17.7962  -14.8109    0.0000 C   0  0
   17.7962  -13.4087    0.0000 C   0  0
   19.0119  -15.5119    0.0000 C   0  0
   20.2211  -14.8109    0.0000 C   0  0
   21.4367  -15.5119    0.0000 C   0  0
   20.2211  -13.4087    0.0000 O   0  0
   21.4304  -16.9077    0.0000 O   0  0
   22.6460  -14.8044    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  2  0
  7  8  1  0
M  END
> <Source_Id>
C04045
34-DIHYDROXYPHENYLPYRUVATE

> <Synonyms>
3-(3,4-Dihydroxyphenyl)pyruvate
3,4-dihydroxyphenylpyruvate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(3,4-Dihydroxyphenyl)pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1ccc(O)c(O)c1

> <MMDid>
2801

> <Molecular_Formula>
C9H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.037175

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.6448    2.7828    0.0000 N   0  0
    0.3345    1.4793    0.0000 C   0  0  1  0  0  0
   -0.6655    2.7828    0.0000 C   0  0
    0.6483    3.5414    0.0000 C   0  0
    0.1069    0.7759    0.0000 C   0  0  1  0  0  0
   -0.2862    1.9276    0.0000 O   0  0
   -0.6655    3.5414    0.0000 C   0  0
   -1.3241    2.4000    0.0000 N   0  0
   -0.0103    3.9241    0.0000 N   0  0
   -0.6586    0.7759    0.0000 C   0  0  1  0  0  0
    0.5483    0.1690    0.0000 O   0  0
   -0.8966    1.4931    0.0000 C   0  0  1  0  0  0
   -1.3241    3.9172    0.0000 C   0  0
   -1.9724    2.7828    0.0000 C   0  0
   -1.0414    0.2379    0.0000 O   0  0
   -1.6000    1.7138    0.0000 C   0  0
   -1.9724    3.5414    0.0000 N   0  0
   -1.3241    4.6655    0.0000 N   0  0
   -1.8414    0.2448    0.0000 P   0  0
   -2.6241    1.2276    0.0000 O   0  0
   -1.7828    0.9552    0.0000 O   0  0
   -2.5724    0.2241    0.0000 O   0  0
   -1.8448   -0.5103    0.0000 O   0  0
   -3.8207    1.2138    0.0000 P   0  0
   -3.8207   -0.3724    0.0000 O   0  0
   -3.8138    1.9724    0.0000 O   0  0
   -4.5759    1.2276    0.0000 O   0  0
   -3.8172   -1.9035    0.0000 P   0  0
   -3.0345   -1.8862    0.0000 O   0  0
   -3.8310   -2.7897    0.0000 O   0  0
   -4.5690   -1.8897    0.0000 O   0  0
   -2.3897   -1.5138    0.0000 C   0  0
   -1.7379   -1.8897    0.0000 C   0  0
   -0.8241   -1.5069    0.0000 C   0  0
   -1.7276   -2.5552    0.0000 C   0  0
   -1.7276   -1.0862    0.0000 C   0  0
   -0.1724   -1.8793    0.0000 C   0  0
   -0.8241   -0.7552    0.0000 O   0  0
    0.4759   -1.5069    0.0000 N   0  0
   -0.1724   -2.6310    0.0000 O   0  0
    1.1241   -1.8793    0.0000 C   0  0
    1.7759   -1.5035    0.0000 C   0  0
    2.4241   -1.8793    0.0000 C   0  0
    3.0724   -1.5035    0.0000 N   0  0
    2.4241   -2.6310    0.0000 O   0  0
    3.7241   -1.8793    0.0000 C   0  0
    4.3724   -1.5035    0.0000 C   0  0
    5.0207   -1.8828    0.0000 S   0  0
    5.6690   -1.5069    0.0000 C   0  0
    6.3207   -1.8828    0.0000 C   0  0
    5.6690   -0.7586    0.0000 O   0  0
    6.9690   -1.5069    0.0000 C   0  0
    6.3207   -2.6345    0.0000 C   0  0
    7.6172   -1.8828    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C04047

> <Synonyms>
3-Hydroxy-2-methylpropanoyl-CoA
 3-Hydroxy-2-methylpropionyl-CoA
 3-Hydroxyisobutyryl-CoA
 3-Hydroxyisobutyryl coenzyme A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-methylpropanoyl-CoA

> <Canonical_Smiles>
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2802

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   17.8353  -15.1523    0.0000 C   0  0
   19.0353  -14.4565    0.0000 C   0  0
   16.6289  -14.4565    0.0000 C   0  0
   17.8225  -13.6141    0.0000 C   0  0
   17.8353  -16.5375    0.0000 O   0  0
   20.2354  -15.1523    0.0000 C   0  0
   15.4289  -15.1523    0.0000 C   0  0
   21.4417  -14.4565    0.0000 C   0  0
   20.2354  -16.5375    0.0000 O   0  0
   14.2288  -14.4565    0.0000 O   0  0
   15.3653  -16.5375    0.0000 O   0  0
   22.6418  -15.1523    0.0000 O   0  0
   21.4354  -13.0715    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
M  END
> <Source_Id>
C04049

> <Synonyms>
4-Hydroxy-4-methyl-2-oxoadipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-4-methyl-2-oxoadipate

> <Canonical_Smiles>
CC(O)(CC(=O)O)CC(=O)C(=O)O

> <MMDid>
2803

> <Molecular_Formula>
C7H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.04774

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.2241   -0.2552    0.0000 C   0  0
   -0.2207    0.5759    0.0000 C   0  0
    0.4931   -0.6690    0.0000 C   0  0
   -0.9345   -0.6655    0.0000 C   0  0
    0.5000    0.9897    0.0000 N   0  3
   -0.9345    0.9931    0.0000 C   0  0
    1.2138   -0.2621    0.0000 C   0  0
    0.4897   -1.4966    0.0000 N   0  0
   -1.6552   -0.2552    0.0000 C   0  0
    1.2172    0.5690    0.0000 C   0  0
    0.5034    1.8138    0.0000 O   0  5
   -1.6552    0.5759    0.0000 C   0  0
    1.2034   -1.9103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  7 10  1  0
  9 12  1  0
M  CHG  2   5   1  11  -1
M  END
> <Source_Id>
C04050
4-HYDROXYAMINOQUINOLINE-N-OXIDE

> <Synonyms>
4-Hydroxyaminoquinoline N-oxide
4-hydroxyaminoquinoline-N-oxide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyaminoquinoline N-oxide

> <Canonical_Smiles>
ONc1cc[n+]([O-])c2ccccc12

> <MMDid>
2804

> <Molecular_Formula>
C9H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.058578

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.3908  -14.6654    0.0000 C   0  0
   18.3908  -13.3682    0.0000 C   0  0
   17.4744  -15.5756    0.0000 C   0  0
   20.6279  -14.6654    0.0000 N   0  0
   19.5034  -12.7137    0.0000 N   0  0
   17.2663  -12.7256    0.0000 N   0  0
   16.2249  -15.2366    0.0000 N   0  0
   17.8136  -16.8253    0.0000 O   0  0
   20.6279  -13.3682    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5  9  1  0
M  END
> <Source_Id>
C04051
CPD-3762

> <Synonyms>
5-Amino-4-imidazolecarboxyamide
5-amino-4-imidazolecarboxyamide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Amino-4-imidazolecarboxyamide

> <Canonical_Smiles>
NC(=O)c1nc[nH]c1N

> <MMDid>
2805

> <Molecular_Formula>
C4H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.054161

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.2862    0.7138    0.0000 C   0  0
    0.4276    1.1276    0.0000 C   0  0
   -1.0035    1.1241    0.0000 C   0  0
   -0.2862   -0.1103    0.0000 C   0  0
    1.1448    0.7172    0.0000 C   0  0
   -1.7172    0.7103    0.0000 C   0  0
   -1.0000   -0.5241    0.0000 O   0  0
    0.4276   -0.5241    0.0000 O   0  0
    1.1483   -0.1069    0.0000 C   0  0
   -2.4310    1.1207    0.0000 O   0  0
   -1.7138   -0.1138    0.0000 O   0  0
    1.1414   -0.9310    0.0000 C   0  0
    1.8655   -0.5172    0.0000 O   0  0
    1.8552   -1.3483    0.0000 O   0  0
    0.4241   -1.3379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C04052

> <Synonyms>
5-Carboxy-2-oxohept-3-enedioate
 5-Oxopent-3-ene-1,2,5-tricarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Carboxy-2-oxohept-3-enedioate

> <Canonical_Smiles>
OC(=O)CC(\C=C/C(=O)C(=O)O)C(=O)O

> <MMDid>
2806

> <Molecular_Formula>
C8H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.027005

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   16.3616  -14.6539    0.0000 C   0  0
   16.3616  -13.8230    0.0000 C   0  0
   16.5893  -15.5082    0.0000 C   0  0
   15.5384  -14.6539    0.0000 O   0  0
   16.3616  -12.9997    0.0000 C   0  0
   16.3616  -16.3039    0.0000 C   0  0
   17.0766  -12.5863    0.0000 O   0  0
   16.3616  -17.1272    0.0000 C   0  0
   15.5384  -16.3039    0.0000 O   0  0
   15.6467  -17.5405    0.0000 O   0  0
   17.1833  -13.8208    0.0000 O   0  0
   17.0767  -17.5383    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  2  0
  6  8  1  0
  6  9  2  0
  8 10  1  0
  2 11  1  0
  1  2  1  0
  8 12  2  0
M  END
> <Source_Id>
C04053
4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE

> <Synonyms>
5-Dehydro-4-deoxy-D-glucuronate
 4-Deoxy-L-threo-5-hexosulose uronate
(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Dehydro-4-deoxy-D-glucuronate

> <Canonical_Smiles>
OC(CC(=O)C(=O)O)C(O)C=O

> <MMDid>
2807

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 89100  0  0  1  0            999 V2000
   -0.1034    1.4448    0.0000 Co  0  3
    0.4483    0.7138    0.0000 N   0  0
    0.4897    2.1207    0.0000 N   0  0
   -0.5828    2.1172    0.0000 N   0  0
   -0.5828    0.7069    0.0000 N   0  0
   -1.7862   -2.7655    0.0000 N   0  0
    0.4621    0.1103    0.0000 C   0  0
    1.0724    0.9138    0.0000 C   0  0
    0.4655    2.7276    0.0000 C   0  0
    1.0690    1.9586    0.0000 C   0  0
   -0.5759    2.7310    0.0000 C   0  0
   -1.1621    1.9448    0.0000 C   0  0
   -0.5862    0.1069    0.0000 C   0  0
   -1.1586    0.9069    0.0000 C   0  0
   -1.9103   -3.3621    0.0000 C   0  0
   -1.1828   -2.7034    0.0000 C   0  0
    1.0310   -0.0690    0.0000 C   0  0
   -0.0621   -0.1966    0.0000 C   0  0
    1.3862    0.4241    0.0000 C   0  0
    1.3690    1.4379    0.0000 C   0  0
    1.0345    2.9345    0.0000 C   0  0
   -0.0517    3.0310    0.0000 C   0  0
    1.4069    2.4552    0.0000 C   0  0
   -1.1448    2.9207    0.0000 C   0  0
   -1.5103    2.4345    0.0000 C   0  0
   -1.4586    1.4241    0.0000 C   0  0
   -1.1621   -0.0793    0.0000 C   0  0
   -1.5138    0.4138    0.0000 C   0  0
   -1.3897   -3.6621    0.0000 C   0  0
   -2.4345   -3.6655    0.0000 C   0  0
   -0.9414   -3.2586    0.0000 N   0  0
    1.2241   -0.6414    0.0000 C   0  0
    0.7448   -0.4172    0.0000 C   0  0
   -0.0759   -0.9069    0.0000 C   0  0
    1.9862    0.4069    0.0000 C   0  0
    1.2034    3.5138    0.0000 C   0  0
   -0.0517    3.6310    0.0000 C   0  0
    2.0138    2.4793    0.0000 C   0  0
    1.7069    1.9414    0.0000 C   0  0
   -1.3276    3.4966    0.0000 C   0  0
   -0.8483    3.4448    0.0000 C   0  0
   -1.9379    2.0103    0.0000 C   0  0
   -1.3517   -0.6448    0.0000 C   0  0
   -2.1172    0.4172    0.0000 C   0  0
   -1.7276   -0.1414    0.0000 C   0  0
   -1.3931   -4.2655    0.0000 C   0  0
   -2.4345   -4.2655    0.0000 C   0  0
   -0.3828   -2.9586    0.0000 C   0  0  2  0  0  0
    0.8345   -1.0931    0.0000 C   0  0
    2.2759   -0.1207    0.0000 C   0  0
    0.7862    3.9483    0.0000 C   0  0
    2.2966    3.0103    0.0000 C   0  0
   -1.9138    3.6276    0.0000 C   0  0
   -2.5207    2.1724    0.0000 C   0  0
   -1.9379   -0.7724    0.0000 C   0  0
   -1.9103   -4.5655    0.0000 C   0  0
   -0.1966   -3.5310    0.0000 C   0  0  1  0  0  0
    0.1034   -2.6000    0.0000 O   0  0
    1.0241   -1.6621    0.0000 C   0  0
    2.8793   -0.1345    0.0000 N   0  0
    1.9586   -0.6345    0.0000 O   0  0
    0.9517    4.5172    0.0000 C   0  0
    2.9035    3.0310    0.0000 N   0  0
    1.9828    3.5241    0.0000 O   0  0
   -2.3000    3.4586    0.0000 N   0  0
   -2.0966    4.1966    0.0000 O   0  0
   -2.9483    1.7517    0.0000 N   0  0
   -2.6724    2.7552    0.0000 O   0  0
   -2.1310   -1.3414    0.0000 C   0  0
   -1.9103   -5.1690    0.0000 O   0  0
    0.4069   -3.5310    0.0000 C   0  0  1  0  0  0
   -0.3517   -4.1690    0.0000 O   0  0
    0.5931   -2.9586    0.0000 C   0  0  1  0  0  0
    1.6172   -1.7828    0.0000 N   0  0
    0.6241   -2.1207    0.0000 O   0  0
    1.5345    4.6690    0.0000 N   0  0
    0.5345    4.9586    0.0000 O   0  0
   -2.7207   -1.4655    0.0000 N   0  0
   -1.7310   -1.7931    0.0000 O   0  0
    1.6207   -3.9862    0.0000 O   0  0
    1.0517   -2.9207    0.0000 C   0  0
    1.8103   -2.3552    0.0000 C   0  0
    2.1621   -3.4655    0.0000 P   0  0
    1.1069   -2.2759    0.0000 O   0  0
    2.4035   -2.4724    0.0000 C   0  0
    2.5897   -3.0448    0.0000 O   0  0
    2.5897   -3.8966    0.0000 O   0  0
    1.7345   -3.0448    0.0000 O   0  5
    2.8000   -2.0172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  2  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  2  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 30 47  2  0
 48 31  1  1
 32 49  1  0
 35 50  1  0
 36 51  1  0
 38 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 48 57  1  0
 48 58  1  0
 49 59  1  0
 50 60  1  0
 50 61  2  0
 51 62  1  0
 52 63  1  0
 52 64  2  0
 53 65  1  0
 53 66  2  0
 54 67  1  0
 54 68  2  0
 55 69  1  0
 56 70  1  0
 57 71  1  0
 57 72  1  1
 58 73  1  0
 59 74  1  0
 59 75  2  0
 62 76  1  0
 62 77  2  0
 69 78  1  0
 69 79  2  0
 71 80  1  1
 73 81  1  6
 74 82  1  0
 80 83  1  0
 81 84  1  0
 82 85  1  0
 83 86  1  0
 83 87  2  0
 83 88  1  0
 85 89  1  0
 10 20  1  0
 11 22  1  0
 13 18  2  0
 14 26  1  0
 17 19  1  0
 21 23  1  0
 24 25  1  0
 27 28  1  0
 29 31  1  0
 47 56  1  0
 71 73  1  0
 85 86  1  0
M  CHG  2   1   1  88  -1
M  END
> <Source_Id>
C04054

> <Synonyms>
5-Hydroxybenzimidazolylcob(I)amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxybenzimidazolylcob(I)amide

> <Canonical_Smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3CC4N5C(=C(C)C6N7C(=CC8N9C(=C(C)C2N3[Co+]579N%10CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)([O-])O1)[C@H]%11O)c%12cc(O)ccc%10%12)C(CCC(=O)N)C8(C)C)C(CC(=O)N)C6(C)CC(=O)N)C(CCC(=O)N)
C4(C)CC(=O)N

> <MMDid>
2808

> <Molecular_Formula>
C59H86CoN13O15P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1306.5435992

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   23.3222  -22.3789    0.0000 C   0  0
   22.1062  -23.0609    0.0000 C   0  0
   24.5318  -23.0801    0.0000 C   0  0
   22.1062  -24.4635    0.0000 C   0  0
   25.7478  -22.3789    0.0000 C   0  0
   23.3158  -25.1649    0.0000 C   0  0
   26.9575  -23.0801    0.0000 C   0  0
   24.5382  -24.4571    0.0000 C   0  0
   28.1735  -22.3789    0.0000 C   0  0
   25.7350  -25.1777    0.0000 C   0  0
   29.3831  -23.0801    0.0000 C   0  0
   26.9575  -24.5021    0.0000 C   0  0
   30.5928  -22.3789    0.0000 C   0  0
   28.1543  -25.2227    0.0000 C   0  0
   31.8088  -23.0801    0.0000 O   0  0
   30.5928  -20.9827    0.0000 O   0  0
   29.3831  -24.5471    0.0000 C   0  0
   30.5799  -25.2677    0.0000 C   0  0
   31.8022  -24.5922    0.0000 C   0  0
   33.0055  -25.3192    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C04056
HMDB03797
LMFA01030118

> <Synonyms>
9-cis,11-trans-Octadecadienoate
 (9Z,11E)-Octadecadienoic acid
Bovinic acid
LMFA01030118

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
9-cis,11-trans-Octadecadienoate

> <Canonical_Smiles>
CCCCCC\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
2809

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910582D

 57 62  0  0  1  0            999 V2000
   -5.7724    0.6517    0.0000 N   0  0
   -5.1310    0.8448    0.0000 C   0  0
   -5.3965   -0.3379    0.0000 C   0  0  2  0  0  0
   -6.1414    1.1828    0.0000 C   0  0
   -5.1379    1.4828    0.0000 C   0  0
   -4.5897    0.4966    0.0000 N   0  0
   -4.8552    0.0241    0.0000 O   0  0
   -5.2138   -0.9655    0.0000 C   0  0  1  0  0  0
   -5.7517    1.6897    0.0000 N   0  0
   -4.5690    1.8035    0.0000 C   0  0
   -4.0172    0.8069    0.0000 C   0  0
   -4.3448   -0.3793    0.0000 C   0  0  1  0  0  0
   -4.5690   -0.9828    0.0000 C   0  0  1  0  0  0
   -5.6966   -1.6586    0.0000 O   0  0
   -4.0069    1.4621    0.0000 N   0  0
   -4.5586    2.5345    0.0000 N   0  0
   -3.7207   -0.2034    0.0000 C   0  0
   -4.1621   -1.5793    0.0000 O   0  0
   -3.2586   -0.6552    0.0000 O   0  0
   -2.6103   -0.6552    0.0000 P   0  0
   -1.9379   -0.6552    0.0000 O   0  0
   -2.6103   -0.0069    0.0000 O   0  0
   -2.6345   -1.3035    0.0000 O   0  0
   -1.2897   -0.6552    0.0000 P   0  0
   -0.6414   -0.6552    0.0000 O   0  0
   -1.2897   -0.0069    0.0000 O   0  0
   -1.2897   -1.3035    0.0000 O   0  0
    0.0069   -0.6552    0.0000 P   0  0
    0.6552   -0.6552    0.0000 O   0  0
    0.0069   -0.0069    0.0000 O   0  0
    0.0069   -1.3035    0.0000 O   0  0
    1.3035   -0.6552    0.0000 P   0  0
    1.9517   -0.6552    0.0000 O   0  0
    1.3035   -0.0069    0.0000 O   0  0
    1.3035   -1.3035    0.0000 O   0  0
    2.6034   -0.6552    0.0000 P   0  0
    3.2517   -0.6552    0.0000 O   0  0
    2.6034   -0.0069    0.0000 O   0  0
    2.6034   -1.3035    0.0000 O   0  0
    3.7172   -0.2034    0.0000 C   0  0
    4.3414   -0.3793    0.0000 C   0  0  1  0  0  0
    4.8517    0.0241    0.0000 O   0  0
    4.5621   -0.9828    0.0000 C   0  0  2  0  0  0
    5.3897   -0.3379    0.0000 C   0  0  2  0  0  0
    5.2103   -0.9655    0.0000 C   0  0  2  0  0  0
    4.1586   -1.5793    0.0000 O   0  0
    5.7690    0.6517    0.0000 N   0  0
    5.6897   -1.6586    0.0000 O   0  0
    5.1483    0.8483    0.0000 C   0  0
    6.1345    1.1828    0.0000 C   0  0
    5.1345    1.4828    0.0000 C   0  0
    4.5862    0.4966    0.0000 N   0  0
    5.7448    1.6897    0.0000 N   0  0
    4.5621    1.8035    0.0000 C   0  0
    4.0103    0.8069    0.0000 C   0  0
    4.0034    1.4621    0.0000 N   0  0
    4.5690    2.5310    0.0000 N   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 12 17  1  6
 13 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 37 40  1  0
 41 40  1  1
 41 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 43 46  1  6
 44 47  1  1
 45 48  1  6
 47 49  1  0
 47 50  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 51 54  1  0
 52 55  2  0
 54 56  2  0
 54 57  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 44 45  1  0
 51 53  1  0
 55 56  1  0
M  END
> <Source_Id>
C04058

> <Synonyms>
Bis(5'-adenosyl) pentaphosphate
 P1,P5-Bis(5'-adenosyl) pentaphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(5'-adenosyl) pentaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
2810

> <Molecular_Formula>
C20H29N10O22P5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.014605

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   19.3809  -20.0098    0.0000 P   0  0
   19.3681  -18.6229    0.0000 O   0  0
   20.7869  -20.0098    0.0000 O   0  0
   17.9940  -20.0033    0.0000 O   0  0
   19.3809  -21.4030    0.0000 O   0  0
   19.3744  -17.2360    0.0000 C   0  0  1  0  0  0
   18.1665  -16.5267    0.0000 C   0  0  2  0  0  0
   20.5952  -16.5267    0.0000 C   0  0  2  0  0  0
   18.1665  -15.1207    0.0000 C   0  0  2  0  0  0
   16.9650  -17.2169    0.0000 O   0  0
   20.5952  -15.1207    0.0000 C   0  0  1  0  0  0
   21.7903  -17.2169    0.0000 O   0  0
   19.3744  -14.4241    0.0000 C   0  0  1  0  0  0
   16.9650  -14.4368    0.0000 O   0  0
   21.8926  -14.3538    0.0000 O   0  0
   19.3681  -13.0372    0.0000 O   0  0
   15.5590  -14.4368    0.0000 P   0  0
   14.1721  -14.4304    0.0000 O   0  0
   15.5462  -13.0436    0.0000 O   0  0
   15.5527  -15.8237    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  1
 11 15  1  1
 13 16  1  6
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 11 13  1  0
M  END
> <Source_Id>
C04062
HMDB06234

> <Synonyms>
D-myo-Inositol 1,3-bisphosphate
 1D-myo-Inositol 1,3-bisphosphate
 myo-Inositol 1,3-bisphosphate
 Inositol 1,3-bisphosphate
1D-myo-Inositol 1,3-bisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-myo-Inositol 1,3-bisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
2811

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   20.3945  -17.2272    0.0000 P   0  0
   19.0081  -17.2144    0.0000 O   0  0
   21.8001  -17.2272    0.0000 O   0  0
   20.3818  -15.8344    0.0000 O   0  0
   20.3945  -18.6136    0.0000 O   0  0
   17.8069  -16.5309    0.0000 C   0  0  2  0  0  0
   16.5866  -17.2399    0.0000 C   0  0  2  0  0  0
   17.8069  -15.1253    0.0000 C   0  0  1  0  0  0
   15.3854  -16.5309    0.0000 C   0  0  2  0  0  0
   16.5866  -18.6201    0.0000 O   0  0
   16.5866  -14.4288    0.0000 C   0  0  2  0  0  0
   19.1103  -14.3586    0.0000 O   0  0
   15.3854  -15.1253    0.0000 C   0  0  2  0  0  0
   14.1779  -17.2209    0.0000 O   0  0
   16.5994  -20.0129    0.0000 P   0  0
   16.5866  -13.0423    0.0000 O   0  0
   14.1844  -14.4288    0.0000 O   0  0
   18.0049  -20.0129    0.0000 O   0  0
   15.2066  -20.0064    0.0000 O   0  0
   16.5931  -21.3994    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  6
 13 17  1  1
 15 18  1  0
 15 19  1  0
 15 20  2  0
 11 13  1  0
M  END
> <Source_Id>
C04063
HMDB06235

> <Synonyms>
D-myo-Inositol 3,4-bisphosphate
 1D-myo-Inositol 3,4-bisphosphate
 Inositol 3,4-bisphosphate
1D-myo-Inositol 3,4-bisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-myo-Inositol 3,4-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O

> <MMDid>
2812

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   20.4489  -15.3944    0.0000 P   0  0
   19.0972  -15.3881    0.0000 O   0  0
   21.8196  -15.3944    0.0000 O   0  0
   20.4364  -14.0364    0.0000 O   0  0
   20.4427  -16.7463    0.0000 O   0  0
   17.7140  -17.0639    0.0000 C   0  0  1  0  0  0
   17.7140  -18.4344    0.0000 C   0  0  1  0  0  0
   16.5242  -16.3850    0.0000 C   0  0  2  0  0  0
   16.5242  -19.1260    0.0000 C   0  0  2  0  0  0
   18.8791  -19.3110    0.0000 O   0  0
   15.3530  -17.0639    0.0000 C   0  0  1  0  0  0
   16.5242  -15.0331    0.0000 O   0  0
   15.3530  -18.4344    0.0000 C   0  0  2  0  0  0
   16.5180  -20.4715    0.0000 O   0  0
   20.2371  -19.3235    0.0000 P   0  0
   14.1756  -16.3850    0.0000 O   0  0
   14.1756  -19.1073    0.0000 O   0  0
   21.6076  -19.3235    0.0000 O   0  0
   20.2247  -17.9655    0.0000 O   0  0
   20.2308  -20.6754    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  1
 13 17  1  1
 15 18  1  0
 15 19  1  0
 15 20  2  0
 11 13  1  0
M  END
> <Source_Id>
C04064

> <Synonyms>
D-myo-Inositol 4,5-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-myo-Inositol 4,5-bisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
2813

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   18.5949  -16.8725    0.0000 C   0  0
   17.3851  -17.5675    0.0000 C   0  0
   19.8113  -17.5675    0.0000 C   0  0
   18.5949  -15.4696    0.0000 C   0  0
   16.1687  -16.8725    0.0000 C   0  0
   17.3851  -18.9704    0.0000 O   0  0
   19.8047  -18.9704    0.0000 O   0  0
   21.0210  -16.8660    0.0000 O   0  0
   16.1753  -15.4696    0.0000 O   0  0
   14.9590  -17.5740    0.0000 O   0  0
   18.5885  -19.6653    0.0000 C   0  0
   17.3915  -14.7747    0.0000 C   0  0
   18.6520  -21.0619    0.0000 C   0  0
   17.3280  -13.3781    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C04067
DIETHYL-2-METHYL-3-OXOSUCCINATE

> <Synonyms>
Diethyl 2-methyl-3-oxosuccinate
 Diethyl oxalpropionate
diethyl-2-methyl-3-oxosuccinate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Diethyl 2-methyl-3-oxosuccinate

> <Canonical_Smiles>
CCOC(=O)C(C)C(=O)C(=O)OCC

> <MMDid>
2814

> <Molecular_Formula>
C9H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.084125

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
   25.1364  -18.9888    0.0000 C   0  0
   25.1364  -20.4548    0.0000 C   0  0
   26.3930  -18.2908    0.0000 C   0  0
   23.9497  -18.2210    0.0000 O   0  0
   23.9497  -21.0830    0.0000 C   0  0
   26.3231  -21.0830    0.0000 O   0  0
   26.3231  -16.8947    0.0000 C   0  0
   27.5797  -18.9190    0.0000 C   0  0
   22.6932  -18.9888    0.0000 C   0  0
   22.6932  -20.3850    0.0000 C   0  0
   23.9497  -22.4093    0.0000 O   0  0
   27.5797  -21.7811    0.0000 C   0  0  2  0  0  0
   27.5797  -16.1268    0.0000 C   0  0
   28.7664  -18.2210    0.0000 C   0  0
   21.5065  -18.2908    0.0000 C   0  0
   21.5065  -21.0830    0.0000 C   0  0
   28.7664  -21.0830    0.0000 O   0  0
   27.5797  -23.1772    0.0000 C   0  0  1  0  0  0
   28.7664  -16.8249    0.0000 C   0  0
   20.2500  -18.9888    0.0000 C   0  0
   20.2500  -20.3850    0.0000 C   0  0
   29.9531  -21.7811    0.0000 C   0  0  1  0  0  0
   28.7664  -23.8753    0.0000 C   0  0  2  0  0  0
   26.3231  -23.8753    0.0000 O   0  0
   29.9531  -23.1772    0.0000 C   0  0  2  0  0  0
   31.2096  -21.0830    0.0000 C   0  0
   28.7664  -25.2714    0.0000 O   0  0
   31.2096  -23.8753    0.0000 O   0  0
   32.2567  -21.9905    0.0000 O   0  0
   33.4434  -22.6886    0.0000 C   0  0  1  0  0  0
   33.4434  -24.0847    0.0000 C   0  0  1  0  0  0
   34.6999  -21.9905    0.0000 O   0  0
   34.6999  -24.7828    0.0000 C   0  0  2  0  0  0
   32.2567  -24.7828    0.0000 O   0  0
   35.8866  -22.6886    0.0000 C   0  0
   35.8866  -24.0847    0.0000 C   0  0  1  0  0  0
   34.6999  -26.1789    0.0000 O   0  0
   37.0733  -24.7828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  6
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  6
 25 28  1  1
 26 29  1  0
 30 29  1  6
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 33 36  1  0
 33 37  1  6
 36 38  1  1
  9 10  2  0
 14 19  1  0
 20 21  1  0
 23 25  1  0
 35 36  1  0
M  END
> <Source_Id>
C04068
C04069

> <Synonyms>
Flavonol 3-O-D-xylosylglucoside
Flavonol 3-O-D-xylosylglycoside
 Flavonol 3-O-[D-xylosyl-(1->2)-beta-D-glycoside]
 Flavonol 3-[beta-D-xylosyl-(1->2)-beta-D-glycoside]

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-D-xylosylglucoside

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
2815

> <Molecular_Formula>
C26H28O12

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.15808

$$$$

  SciTegic01210910582D

 36 41  0  0  1  0            999 V2000
   19.5276  -14.9894    0.0000 C   0  0  1  0  0  0
   19.5276  -16.2989    0.0000 C   0  0  2  0  0  0
   21.7953  -14.9894    0.0000 C   0  0  1  0  0  0
   19.5215  -13.6978    0.0000 O   0  0
   18.3908  -14.3466    0.0000 C   0  0
   20.6585  -16.9596    0.0000 C   0  0  1  0  0  0
   18.3908  -16.9596    0.0000 C   0  0  2  0  0  0
   21.7953  -16.2989    0.0000 C   0  0  1  0  0  0
   22.9263  -14.3228    0.0000 C   0  0
   17.9503  -15.6084    0.0000 C   0  0
   17.2717  -14.9894    0.0000 C   0  0
   20.6585  -18.6976    0.0000 C   0  0
   17.2717  -16.2989    0.0000 C   0  0  2  0  0  0
   18.3908  -18.2571    0.0000 C   0  0
   22.9382  -16.9596    0.0000 C   0  0
   21.7893  -17.9892    0.0000 C   0  0
   24.0750  -14.9834    0.0000 C   0  0
   19.0336  -15.5668    0.0000 O   0  0
   19.5395  -19.3463    0.0000 O   0  0
   21.7834  -19.3463    0.0000 O   0  0
   16.1408  -16.9417    0.0000 O   0  0
   24.0809  -16.3047    0.0000 C   0  0  1  0  0  0
   24.0750  -17.9892    0.0000 C   0  0
   15.0217  -17.5905    0.0000 C   0  0  2  0  0  0
   25.3725  -16.2989    0.0000 O   0  0
   24.9916  -18.9058    0.0000 C   0  0
   13.8910  -16.9417    0.0000 O   0  0
   15.0217  -18.8880    0.0000 C   0  0  1  0  0  0
   12.7661  -17.5905    0.0000 C   0  0  1  0  0  0
   13.8910  -19.5308    0.0000 C   0  0  2  0  0  0
   16.1408  -19.5308    0.0000 O   0  0
   12.7661  -18.8880    0.0000 C   0  0  2  0  0  0
   11.6589  -16.9417    0.0000 C   0  0
   13.8910  -20.8225    0.0000 O   0  0
   11.6589  -19.5308    0.0000 O   0  0
   10.6709  -17.7809    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  1
  8 15  1  0
  8 16  1  1
  9 17  1  0
 10 18  2  0
 12 19  1  0
 12 20  2  0
 13 21  1  1
 15 22  1  0
 16 23  1  0
 24 21  1  1
 22 25  1  6
 23 26  2  0
 24 27  1  0
 24 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  6  8  1  0
  7 10  1  6
 11 13  1  0
 17 22  1  0
 22 23  1  1
 30 32  1  0
M  END
> <Source_Id>
C04070

> <Synonyms>
Gibberellin 2-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gibberellin 2-O-beta-D-glucoside

> <Canonical_Smiles>
C[C@]12[C@H](CC[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <MMDid>
2816

> <Molecular_Formula>
C25H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.210115

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    5.7180  -10.1879    0.0000 P   0  0
    6.5387  -10.1914    0.0000 O   0  0
    4.8939  -10.1879    0.0000 O   0  0
    5.7214  -11.0121    0.0000 O   0  0
    5.7214   -9.3638    0.0000 O   0  0
    7.2525   -9.7776    0.0000 C   0  0
    7.9697  -10.1879    0.0000 C   0  0
    8.6870   -9.7707    0.0000 N   0  0
    9.4077  -10.1879    0.0000 C   0  0
   10.1249   -9.7707    0.0000 N   0  0
    9.4077  -11.0155    0.0000 N   0  0
    4.4814  -10.9024    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  1  0
M  END
> <Source_Id>
C04071
GUANIDINOETHYL-METHYL-PHOSPHATE

> <Synonyms>
Guanidinoethyl methyl phosphate
guanidinoethyl methyl phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Guanidinoethyl methyl phosphate

> <Canonical_Smiles>
COP(=O)(O)OCCNC(=N)N

> <MMDid>
2817

> <Molecular_Formula>
C4H12N3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.056544

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   19.7762  -16.8763    0.0000 C   0  0
   19.7762  -15.4668    0.0000 C   0  0
   18.5588  -17.5876    0.0000 C   0  0
   21.0128  -17.5813    0.0000 O   0  0
   20.9999  -14.7492    0.0000 C   0  0
   18.5588  -14.7685    0.0000 C   0  0
   17.3479  -16.8763    0.0000 C   0  0
   22.2430  -16.8828    0.0000 C   0  0
   22.2302  -15.4540    0.0000 C   0  0
   20.9936  -13.3588    0.0000 O   0  0
   17.3479  -15.4668    0.0000 C   0  0
   16.1370  -17.5685    0.0000 O   0  0
   23.4346  -14.7557    0.0000 C   0  0
   14.9259  -18.2604    0.0000 C   0  0  2  0  0  0
   24.6457  -15.4476    0.0000 C   0  0
   23.4283  -13.3716    0.0000 C   0  0
   13.7086  -17.5685    0.0000 O   0  0
   14.9259  -19.6571    0.0000 C   0  0  1  0  0  0
   25.8566  -14.7492    0.0000 C   0  0
   24.6264  -12.6605    0.0000 C   0  0
   12.5040  -18.2604    0.0000 C   0  0  1  0  0  0
   13.7086  -20.3556    0.0000 C   0  0  2  0  0  0
   16.1370  -20.3556    0.0000 O   0  0
   25.8438  -13.3525    0.0000 C   0  0
   12.5040  -19.6636    0.0000 C   0  0  2  0  0  0
   11.3123  -17.5685    0.0000 C   0  0
   13.7086  -21.7458    0.0000 O   0  0
   11.3123  -20.3556    0.0000 O   0  0
   10.2422  -18.4653    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 14 12  1  1
 13 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  6
 19 24  2  0
 21 25  1  0
 21 26  1  1
 22 27  1  1
 25 28  1  6
 26 29  1  0
  7 11  2  0
  8  9  2  0
 20 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C04074

> <Synonyms>
Isoflavone 7-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoflavone 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2818

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   18.6005  -16.8555    0.0000 C   0  0  1  0  0  0
   17.3844  -17.5568    0.0000 C   0  0
   19.8098  -17.5568    0.0000 C   0  0
   18.6005  -15.4531    0.0000 N   0  0
   16.1751  -16.8555    0.0000 C   0  0
   19.8035  -18.9529    0.0000 O   0  0
   21.0193  -16.8492    0.0000 O   0  0
   14.9656  -17.5568    0.0000 C   0  0
   16.1751  -15.4531    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C04075

> <Synonyms>
L-2-Amino-4-chloropent-4-enoate
 2-Amino-4-chloro-4-pentenoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-Amino-4-chloropent-4-enoate

> <Canonical_Smiles>
N[C@@H](CC(=C)Cl)C(=O)O

> <MMDid>
2819

> <Molecular_Formula>
C5H8ClNO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.02435671

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   19.2001  -17.5717    0.0000 C   0  0  1  0  0  0
   17.9900  -16.8700    0.0000 C   0  0
   20.4165  -16.8700    0.0000 C   0  0
   19.2001  -18.9682    0.0000 N   0  0
   16.7799  -17.5717    0.0000 C   0  0
   21.6266  -17.5717    0.0000 O   0  0
   20.4102  -15.4669    0.0000 O   0  0
   15.5635  -16.8700    0.0000 C   0  0
   14.3534  -17.5717    0.0000 C   0  0
   14.3599  -18.9682    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C04076
C04076
M_L2aadp6sa_m

> <Synonyms>
L-2-Aminoadipate 6-semialdehyde
 2-Aminoadipate 6-semialdehyde
L-2-Aminoadipate 6-semialdehyde
L-2-Aminoadipate 6-semialdehyde

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-2-Aminoadipate 6-semialdehyde

> <Canonical_Smiles>
N[C@@H](CCCC=O)C(=O)O

> <MMDid>
2820

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

 11  9  0  0  1  0            999 V2000
   33.4422  -17.5350    0.0000 C   0  0  1  0  0  0
   32.3226  -16.8936    0.0000 C   0  0
   34.5558  -16.8936    0.0000 C   0  0
   33.4422  -18.8237    0.0000 N   0  0
   31.2147  -17.5350    0.0000 C   0  0
   35.6753  -17.5350    0.0000 O   0  0
   34.5558  -15.6050    0.0000 O   0  0
   29.7629  -16.7945    0.0000 S   0  3
   28.4743  -17.5117    0.0000 C   0  0
   29.7629  -15.0219    0.0000 C   0  0
   30.2178  -19.2726    0.0000 Cl  0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C04078

> <Synonyms>
Methylmethionine sulfonium salt
 Methylmethionine sulfonium chloride
 Vitamin U

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylmethionine sulfonium salt

> <Canonical_Smiles>
[Cl-].C[S+](C)CC[C@H](N)C(=O)O

> <MMDid>
2821

> <Molecular_Formula>
C6H14ClNO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.04337771

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   21.0221  -14.9813    0.0000 C   0  0  2  0  0  0
   21.0798  -16.4185    0.0000 N   0  0
   22.3375  -14.5192    0.0000 C   0  0
   19.8735  -14.2048    0.0000 C   0  0
   19.8671  -17.1180    0.0000 C   0  0
   23.4732  -15.3277    0.0000 O   0  0
   22.3375  -13.1462    0.0000 O   0  0
   18.7763  -15.0133    0.0000 S   0  0
   18.6608  -16.4249    0.0000 C   0  0
   19.8606  -18.5167    0.0000 O   0  0
   17.4481  -17.1180    0.0000 C   0  0
   16.2418  -16.4249    0.0000 N   0  0
   15.0354  -17.1180    0.0000 C   0  0
   15.0354  -18.5167    0.0000 C   0  0  1  0  0  0
   13.8228  -16.4249    0.0000 O   0  0
   13.8228  -19.2160    0.0000 C   0  0
   16.2418  -19.2160    0.0000 O   0  0
   13.7719  -20.6150    0.0000 C   0  0
   12.6101  -18.5296    0.0000 C   0  0
   12.5330  -19.9989    0.0000 C   0  0
   14.9848  -21.2951    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  6
 16 18  1  0
 16 19  1  0
 16 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C04079
HMDB06834

> <Synonyms>
N-((R)-Pantothenoyl)-L-cysteine
 D-Pantothenoyl-L-cysteine
 N-Pantothenoylcysteine
D-Pantothenoyl-L-cysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-((R)-Pantothenoyl)-L-cysteine

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O

> <MMDid>
2822

> <Molecular_Formula>
C12H22N2O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.119859

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.2615  -17.7636    0.0000 C   0  0
   20.6227  -17.7697    0.0000 C   0  0
   18.5747  -18.9501    0.0000 C   0  0
   18.5933  -16.5709    0.0000 C   0  0
   21.2971  -18.9501    0.0000 C   0  0
   21.3035  -16.6021    0.0000 C   0  0
   17.2196  -18.9501    0.0000 C   0  0
   17.2134  -16.5771    0.0000 C   0  0
   22.6522  -18.9626    0.0000 C   0  0
   22.6585  -16.6021    0.0000 C   0  0
   16.5266  -17.7697    0.0000 C   0  0
   23.3329  -17.7822    0.0000 C   0  0
   14.7469  -17.7511    0.0000 N   0  0
   14.0600  -16.5771    0.0000 C   0  0
   13.8976  -19.1311    0.0000 O   0  0
   14.7407  -15.3970    0.0000 C   0  0
   12.7049  -16.5834    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  8 11  2  0
 10 12  2  0
M  END
> <Source_Id>
C04081
N-HYDROXY-4-ACETYLAMINONBIPHENYL

> <Synonyms>
N-Hydroxy-4-acetylaminobiphenyl
N-hydroxy-4-acetylaminobiphenyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Hydroxy-4-acetylaminobiphenyl

> <Canonical_Smiles>
CC(=O)N(O)c1ccc(cc1)c2ccccc2

> <MMDid>
2823

> <Molecular_Formula>
C14H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.094629

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   19.9676  -18.2870    0.0000 C   0  0
   19.9676  -19.6963    0.0000 C   0  0
   18.7504  -17.5887    0.0000 C   0  0
   21.3127  -17.8514    0.0000 N   0  0
   21.3064  -20.1191    0.0000 N   0  0
   18.7504  -20.4074    0.0000 N   0  0
   17.5397  -18.2870    0.0000 N   0  0
   18.7441  -16.1923    0.0000 N   0  0
   22.1264  -18.9980    0.0000 C   0  0
   17.5397  -19.6963    0.0000 C   0  0
   17.5397  -15.5005    0.0000 C   0  0
   16.3291  -16.1923    0.0000 C   0  0
   15.1248  -15.5005    0.0000 C   0  0
   13.9204  -16.1923    0.0000 C   0  0
   15.1248  -14.1039    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C04083
N6-DIMETHYLALLYLADENINE

> <Synonyms>
N6-(delta2-Isopentenyl)-adenine
 N6-(3-Methylbut-2-enyl)adenine
 6-(gamma,gamma-Dimethylallylamino)purine
 N6-Dimethylallyladenine
N6-dimethylallyladenine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N6-(delta2-Isopentenyl)-adenine

> <Canonical_Smiles>
CC(=CCNc1ncnc2[nH]cnc12)C

> <MMDid>
2824

> <Molecular_Formula>
C10H13N5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.117095

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   17.9927  -17.9414    0.0000 C   0  0
   19.1797  -18.6179    0.0000 C   0  0
   16.8242  -18.6302    0.0000 C   0  0  2  0  0  0
   17.9804  -16.5699    0.0000 C   0  0
   20.3605  -17.9291    0.0000 C   0  0
   19.1551  -20.0261    0.0000 C   0  0
   16.8242  -19.9832    0.0000 C   0  0
   15.6496  -17.9598    0.0000 C   0  0
   16.7443  -17.2894    0.0000 C   0  0
   19.1674  -15.8811    0.0000 C   0  0
   20.3666  -16.5576    0.0000 C   0  0  2  0  0  0
   22.7344  -17.9352    0.0000 C   0  0
   18.0050  -20.6596    0.0000 C   0  0
   15.6496  -20.6657    0.0000 C   0  0
   14.4933  -18.6302    0.0000 C   0  0
   21.5535  -15.8749    0.0000 C   0  0
   20.3236  -15.1001    0.0000 C   0  0
   22.7404  -16.5638    0.0000 C   0  0
   14.4933  -19.9832    0.0000 C   0  0
   21.5597  -14.5342    0.0000 C   0  0
   13.3310  -20.6473    0.0000 O   0  0
   22.7221  -13.8763    0.0000 C   0  0
   20.4035  -13.8640    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C04084

> <Synonyms>
Pregna-4,9(11)-diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregna-4,9(11)-diene-3,20-dione

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
2825

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   31.9026  -27.9411    0.0000 C   0  0  2  0  0  0
   32.6166  -26.2818    0.0000 N   0  0
   30.8609  -27.2079    0.0000 O   0  0
   31.4976  -29.1628    0.0000 C   0  0  1  0  0  0
   33.7098  -25.6259    0.0000 C   0  0
   31.4847  -25.6259    0.0000 C   0  0
   29.8254  -27.9411    0.0000 C   0  0  1  0  0  0
   30.2307  -29.1628    0.0000 C   0  0  1  0  0  0
   32.1343  -30.2755    0.0000 O   0  0
   33.7098  -24.3396    0.0000 N   0  0
   34.8224  -26.2755    0.0000 O   0  0
   31.4847  -24.3396    0.0000 C   0  0
   29.0345  -26.7641    0.0000 C   0  0
   29.5619  -30.2755    0.0000 O   0  0
   32.6100  -23.6966    0.0000 C   0  0
   27.6841  -26.0504    0.0000 O   0  0
   32.6100  -22.4168    0.0000 O   0  0
   26.1663  -26.0504    0.0000 P   0  0
   24.6486  -26.0504    0.0000 O   0  0
   26.1535  -24.5261    0.0000 O   0  0
   26.1535  -27.5681    0.0000 O   0  0
   23.1115  -26.0504    0.0000 P   0  0
   21.5938  -26.0504    0.0000 O   0  0
   23.1052  -24.5261    0.0000 O   0  0
   23.1052  -27.5681    0.0000 O   0  0
   20.3721  -26.7706    0.0000 C   0  0  2  0  0  0
   20.3721  -28.1917    0.0000 C   0  0  1  0  0  0
   19.1438  -26.0567    0.0000 O   0  0
   19.1438  -28.8993    0.0000 C   0  0  2  0  0  0
   21.5938  -28.8993    0.0000 O   0  0
   17.9091  -26.7706    0.0000 C   0  0  1  0  0  0
   17.9091  -28.1917    0.0000 C   0  0
   19.1309  -30.3204    0.0000 O   0  0
   16.6808  -26.0567    0.0000 C   0  0
   16.6808  -28.8928    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C04089

> <Synonyms>
UDP-4-dehydro-6-deoxy-D-glucose
 UDP-4-keto-6-deoxy-D-glucose
 UDP-4-oxo-6-deoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-4-dehydro-6-deoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)C1=O

> <MMDid>
2826

> <Molecular_Formula>
C15H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.044462

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
   18.5975  -16.5166    0.0000 C   0  0  1  0  0  0
   18.5975  -17.9234    0.0000 C   0  0  2  0  0  0
   17.3825  -15.8195    0.0000 C   0  0
   19.7998  -15.8195    0.0000 O   0  0
   17.3825  -18.6333    0.0000 C   0  0
   19.8061  -18.6140    0.0000 O   0  0
   16.1739  -16.5166    0.0000 C   0  0
   16.1739  -17.9234    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  5  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C04091

> <Synonyms>
cis-1,2-Dihydrobenzene-1,2-diol
 cis-Benzeneglycol
 cis-Cyclohexa-3,5-diene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydrobenzene-1,2-diol

> <Canonical_Smiles>
O[C@@H]1C=CC=C[C@@H]1O

> <MMDid>
2827

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.0553  -17.2400    0.0000 C   0  0
   18.0553  -15.8319    0.0000 C   0  0
   16.8328  -17.9505    0.0000 N   0  0
   19.2649  -17.9312    0.0000 C   0  0
   16.8328  -15.1342    0.0000 C   0  0
   15.6294  -17.2400    0.0000 C   0  0
   19.2586  -19.3265    0.0000 O   0  0
   20.4618  -17.2337    0.0000 O   0  0
   15.6294  -15.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C04092
C01258
HMDB01084

> <Synonyms>
delta1-Piperideine-2-carboxylate
 1,2-Didehydropiperidine-2-carboxylate
D-1-Piperideine-2-carboxylic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
delta1-Piperideine-2-carboxylate

> <Canonical_Smiles>
OC(=O)C1=NCCCC1

> <MMDid>
2828

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910582D

 35 34  0  0  0  0            999 V2000
   -4.2172   -0.3793    0.0000 C   0  0
   -4.2103    0.4828    0.0000 C   0  0
   -3.6690   -0.7069    0.0000 O   0  0
   -3.6276    0.8069    0.0000 C   0  0
   -4.7310    0.8000    0.0000 O   0  0
   -3.0552   -0.7034    0.0000 P   0  0
   -3.0517    0.4655    0.0000 O   0  0
   -2.4448   -0.7034    0.0000 O   0  0
   -3.0552   -0.0897    0.0000 O   0  0
   -3.0517   -1.3655    0.0000 O   0  0
   -2.4690    0.7897    0.0000 C   0  0
   -2.1379   -1.2310    0.0000 C   0  0
   -1.8966    0.4483    0.0000 C   0  0
   -2.4586    1.4586    0.0000 O   0  0
   -1.5276   -1.2310    0.0000 C   0  0
   -1.3103    0.7724    0.0000 C   0  0
   -1.2241   -1.7621    0.0000 N   0  3
   -0.7379    0.4276    0.0000 C   0  0
   -0.6138   -1.7621    0.0000 C   0  0
   -1.5276   -2.2897    0.0000 C   0  0
   -0.8172   -2.3621    0.0000 C   0  0
   -0.1517    0.7552    0.0000 C   0  0
    0.4207    0.4103    0.0000 C   0  0
    1.0035    0.7345    0.0000 C   0  0
    1.5793    0.3931    0.0000 C   0  0
    2.1621    0.7172    0.0000 C   0  0
    2.8276    0.7207    0.0000 C   0  0
    3.4069    0.3862    0.0000 C   0  0
    3.9862    0.7172    0.0000 C   0  0
    4.6517    0.7207    0.0000 C   0  0
    5.2310    0.3862    0.0000 C   0  0
    5.8103    0.7172    0.0000 C   0  0
    6.3862    0.3828    0.0000 C   0  0
    6.9655    0.7172    0.0000 C   0  0
    7.5448    0.3828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C04100

> <Synonyms>
1-Linoleoylglycerophosphocholine
 1-Linoleoyl-sn-glycero-3-phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Linoleoylglycerophosphocholine

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
2829

> <Molecular_Formula>
C26H51NO7P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
520.340865

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   19.7156  -16.7574    0.0000 C   0  0  2  0  0  0
   18.4964  -16.0580    0.0000 O   0  0
   19.7156  -18.1499    0.0000 C   0  0  1  0  0  0
   20.9346  -16.0645    0.0000 O   0  0
   17.2900  -16.7574    0.0000 C   0  0  1  0  0  0
   18.4964  -18.8557    0.0000 C   0  0  2  0  0  0
   20.9283  -18.8557    0.0000 O   0  0
   22.1410  -15.3650    0.0000 C   0  0
   17.2900  -18.1499    0.0000 C   0  0  2  0  0  0
   16.0965  -16.0580    0.0000 C   0  0
   18.4964  -20.2481    0.0000 O   0  0
   23.3473  -16.0645    0.0000 C   0  0
   22.1475  -13.9662    0.0000 O   0  0
   16.0965  -18.8557    0.0000 O   0  0
   15.0250  -16.9627    0.0000 O   0  0
   23.3473  -17.4761    0.0000 C   0  0
   24.5728  -15.3715    0.0000 C   0  0
   13.8121  -16.2697    0.0000 C   0  0
   24.5728  -18.1884    0.0000 C   0  0
   25.7792  -16.0645    0.0000 C   0  0
   12.6060  -16.9755    0.0000 C   0  0
   13.8058  -14.8773    0.0000 O   0  0
   25.7727  -17.4312    0.0000 C   0  0
   24.5728  -19.5872    0.0000 O   0  0
   26.9856  -15.3715    0.0000 O   0  0
   12.6060  -18.3873    0.0000 C   0  0
   11.3802  -16.2762    0.0000 C   0  0
   26.9919  -18.1690    0.0000 O   0  0
   11.3802  -19.0995    0.0000 C   0  0
   10.1741  -16.9755    0.0000 C   0  0
   10.1804  -18.3360    0.0000 C   0  0
   11.4439  -20.4219    0.0000 O   0  0
    8.9612  -16.2762    0.0000 O   0  0
    8.9612  -19.0738    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  2  0
 12 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 26 29  1  0
 27 30  2  0
 29 31  2  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
  6  9  1  0
 20 23  1  0
 30 31  1  0
M  END
> <Source_Id>
C04101

> <Synonyms>
1-O,6-O-Digalloyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O,6-O-Digalloyl-beta-D-glucose

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1O

> <MMDid>
2830

> <Molecular_Formula>
C20H20O14

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.08531

$$$$

  SciTegic01210910582D

 33 32  0  0  0  0            999 V2000
   -0.2034   -2.0828    0.0000 P   0  0
   -1.0000   -2.0828    0.0000 O   0  0
    0.6000   -2.0828    0.0000 O   0  0
   -0.2034   -1.2793    0.0000 O   0  0
   -0.2069   -2.8862    0.0000 O   0  0
   -1.0035   -1.2793    0.0000 C   0  0
    1.0000   -2.7793    0.0000 C   0  0
   -1.7207   -0.8931    0.0000 C   0  0
    1.8035   -2.7793    0.0000 C   0  0
   -1.7035   -0.0759    0.0000 C   0  0
   -2.3931   -1.2828    0.0000 O   0  0
    2.2034   -3.4724    0.0000 N   0  3
   -1.0138    0.3241    0.0000 O   0  0
    3.3586   -3.4655    0.0000 C   0  0
    1.7172   -4.3655    0.0000 C   0  0
    2.8138   -4.3621    0.0000 C   0  0
   -1.0138    1.1310    0.0000 C   0  0
   -0.3207    1.5310    0.0000 C   0  0
   -1.7103    1.5310    0.0000 O   0  0
    0.3759    1.1310    0.0000 C   0  0
    1.0724    1.5310    0.0000 C   0  0
    1.7655    1.1310    0.0000 C   0  0
    2.4621    1.5310    0.0000 C   0  0
    2.4621    2.3345    0.0000 C   0  0
    1.7655    2.7345    0.0000 C   0  0
    1.0724    2.3345    0.0000 C   0  0
    0.3759    2.7345    0.0000 C   0  0
   -0.3207    2.3345    0.0000 C   0  0
   -1.0138    2.7345    0.0000 C   0  0
   -1.7103    2.3345    0.0000 C   0  0
   -2.4069    2.7345    0.0000 C   0  0
   -3.0966    2.3345    0.0000 C   0  0
   -3.7931    2.7345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
C04102
CPD-8343

> <Synonyms>
1-Palmitoylglycerophosphocholine
 1-Palmitoyl-sn-glycero-3-phosphocholine
1-16:0-lysoPC

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Palmitoylglycerophosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
2831

> <Molecular_Formula>
C24H51NO7P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
496.340865

$$$$

  SciTegic01210910582D

 36 36  0  0  1  0            999 V2000
   -3.1069    0.3379    0.0000 C   0  0  1  0  0  0
   -3.7621    0.7138    0.0000 O   0  0
   -2.4552    0.7138    0.0000 O   0  0
   -3.1069   -0.4138    0.0000 C   0  0  1  0  0  0
   -4.4103    0.3379    0.0000 C   0  0  1  0  0  0
   -1.8035    0.3345    0.0000 C   0  0
   -3.7621   -0.7862    0.0000 C   0  0  2  0  0  0
   -2.4552   -0.7862    0.0000 O   0  0
   -4.4103   -0.4138    0.0000 C   0  0  2  0  0  0
   -5.0517    0.7138    0.0000 C   0  0
   -1.1552    0.7103    0.0000 C   0  0
   -1.8069   -0.4138    0.0000 C   0  0
   -3.7621   -1.5345    0.0000 O   0  0
   -5.0517   -0.7862    0.0000 O   0  0
   -5.6276    0.2276    0.0000 O   0  0
   -0.5069    0.3345    0.0000 C   0  0
   -1.1552   -0.7897    0.0000 C   0  0
    0.1448    0.7103    0.0000 C   0  0
   -0.5069   -0.4138    0.0000 C   0  0
    0.7931    0.3345    0.0000 C   0  0
    0.1414   -0.7897    0.0000 C   0  0
    1.4414    0.7103    0.0000 C   0  0
    0.7931   -0.4138    0.0000 C   0  0
    2.0931    0.3345    0.0000 C   0  0
    1.4414   -0.7897    0.0000 C   0  0
    2.7414    0.7103    0.0000 C   0  0
    2.0931   -0.4138    0.0000 C   0  0
    3.3931    0.3345    0.0000 C   0  0
    2.7414   -0.7897    0.0000 C   0  0
    4.0414    0.7103    0.0000 C   0  0
    3.3897   -0.4138    0.0000 C   0  0
    4.6897    0.3345    0.0000 C   0  0
    5.3414    0.7103    0.0000 C   0  0
    5.9897    0.3345    0.0000 C   0  0
    6.6379    0.7138    0.0000 O   0  0
    5.9862   -0.4138    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  7  9  1  0
M  END
> <Source_Id>
C04103

> <Synonyms>
13-beta-D-Glucosyloxydocosanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-beta-D-Glucosyloxydocosanoate

> <Canonical_Smiles>
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
2832

> <Molecular_Formula>
C28H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.38187

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   17.4128  -17.4802    0.0000 C   0  0
   18.6059  -16.7884    0.0000 C   0  0
   16.2135  -16.7884    0.0000 C   0  0
   17.4128  -18.8573    0.0000 C   0  0
   17.4066  -16.0904    0.0000 O   0  0
   19.7990  -17.4802    0.0000 C   0  0
   18.6059  -15.4114    0.0000 O   0  0
   15.0204  -17.4802    0.0000 C   0  0
   19.8306  -19.0349    0.0000 O   0  0
   20.9920  -16.7884    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C04104
1-KETO-2-METHYLVALERATE
DB03675

> <Synonyms>
2,3-Dihydroxy-3-methylpentanoate
 2,3-Dihydroxy-3-methylvalerate
2,3-dihydroxy-3-methylvalerate
2,3-Dihydroxy-Valerianic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,3-Dihydroxy-3-methylpentanoate

> <Canonical_Smiles>
CCC(C)(O)C(O)C(=O)O

> <MMDid>
2833

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.9900  -17.5622    0.0000 C   0  0
   16.8551  -18.2107    0.0000 O   0  0
   17.9900  -16.2530    0.0000 C   0  0
   19.1190  -18.2107    0.0000 C   0  0
   15.7321  -17.5622    0.0000 C   0  0
   15.7321  -16.2530    0.0000 C   0  0
   20.2538  -17.5622    0.0000 C   0  0
   14.6033  -18.2107    0.0000 O   0  0
   21.3767  -18.2166    0.0000 O   0  0
   20.2479  -16.2530    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  5  6  1  0
M  END
> <Source_Id>
C04105
CPD-741

> <Synonyms>
2,5-Dihydro-5-oxofuran-2-acetate
 2-Oxo-2,5-dihydrofuran-5-acetate
 Muconolactone
 5-Oxo-2,5-dihydrofuran-2-acetate
 4-Carboxymethyl-4-hydroxyisocrotonolactone
2,5-dihydro-5-oxofuran-2-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5-Dihydro-5-oxofuran-2-acetate

> <Canonical_Smiles>
OC(=O)CC1OC(=O)C=C1

> <MMDid>
2834

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   18.0570  -17.2280    0.0000 C   0  0
   16.8170  -16.5156    0.0000 C   0  0
   19.2971  -16.5156    0.0000 C   0  0
   18.0570  -18.6661    0.0000 C   0  0
   15.5702  -17.2280    0.0000 C   0  0
   20.5373  -17.2347    0.0000 O   0  0
   19.2971  -15.0777    0.0000 O   0  0
   16.8170  -19.3850    0.0000 O   0  0
   15.5702  -18.3890    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C04106
2-HYDROXYMETHYL-4-OXOBUTANOATE

> <Synonyms>
2-(Hydroxymethyl)-4-oxobutanoate
 alpha-Hydroxymethyl succinate semialdehyde
 2-Hydroxymethyl succinate semialdehyde
2-hydroxymethyl-4-oxobutanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-(Hydroxymethyl)-4-oxobutanoate

> <Canonical_Smiles>
OCC(CC=O)C(=O)O

> <MMDid>
2835

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   20.2877  -18.7415    0.0000 C   0  0  1  0  0  0
   19.1001  -19.4308    0.0000 C   0  0  1  0  0  0
   20.2938  -17.3693    0.0000 C   0  0  1  0  0  0
   22.6939  -18.7415    0.0000 C   0  0
   17.9185  -18.7538    0.0000 C   0  0  1  0  0  0
   19.1124  -20.7970    0.0000 C   0  0
   21.4816  -16.6800    0.0000 C   0  0  2  0  0  0
   19.0938  -16.6924    0.0000 C   0  0
   20.2508  -15.9254    0.0000 C   0  0
   22.6693  -17.3753    0.0000 C   0  0
   16.7492  -19.4432    0.0000 C   0  0  2  0  0  0
   17.9062  -17.3816    0.0000 C   0  0
   17.9308  -21.4739    0.0000 C   0  0
   21.4570  -15.2524    0.0000 C   0  0
   16.7492  -20.7970    0.0000 C   0  0
   15.5738  -18.7723    0.0000 C   0  0
   16.7123  -18.1570    0.0000 C   0  0
   20.2877  -14.2922    0.0000 C   0  0
   22.6630  -14.6738    0.0000 O   0  0
   15.5738  -21.4799    0.0000 C   0  0
   14.4169  -19.4432    0.0000 C   0  0
   20.2938  -12.9507    0.0000 O   0  0
   14.4169  -20.7970    0.0000 C   0  0
   13.2539  -21.4553    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 23 24  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C04108

> <Synonyms>
20-Hydroxy-3-oxopregn-4-en-21-al

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20-Hydroxy-3-oxopregn-4-en-21-al

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O

> <MMDid>
2836

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   16.1027  -16.8504    0.0000 C   0  0
   16.1027  -15.4488    0.0000 C   0  0
   17.3316  -17.5609    0.0000 O   0  0
   14.8803  -17.5672    0.0000 C   0  0
   17.3188  -14.7318    0.0000 C   0  0
   14.8803  -14.7511    0.0000 C   0  0
   18.5605  -16.8568    0.0000 C   0  0
   13.6769  -16.8504    0.0000 C   0  0
   14.9438  -18.9561    0.0000 O   0  0
   18.5540  -15.4360    0.0000 C   0  0
   17.3123  -13.4066    0.0000 O   0  0
   13.6769  -15.4488    0.0000 C   0  0
   14.9438  -13.4259    0.0000 O   0  0
   19.7701  -17.5544    0.0000 C   0  0
   12.4673  -17.5416    0.0000 O   0  0
   19.7508  -14.7383    0.0000 O   0  0
   19.7701  -18.9498    0.0000 C   0  0
   20.9669  -16.8632    0.0000 C   0  0
   20.9734  -19.6538    0.0000 C   0  0
   22.1766  -17.5481    0.0000 C   0  0
   22.1766  -18.9433    0.0000 C   0  0
   20.9734  -21.0425    0.0000 O   0  0
   23.3864  -19.6345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 14 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  7 10  2  0
  8 12  2  0
 20 21  2  0
M  END
> <Source_Id>
C04109
334578-HEXAHYDROXYFLAVONE

> <Synonyms>
3,3',4',5,7,8-Hexahydroxyflavone
3,3',4',5,7,8-hexahydroxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,3',4',5,7,8-Hexahydroxyflavone

> <Canonical_Smiles>
OC1=C(Oc2c(O)c(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
2837

> <Molecular_Formula>
C15H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.03757

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.4294  -17.9015    0.0000 C   0  0
   17.4294  -16.4993    0.0000 C   0  0
   18.6531  -18.6027    0.0000 C   0  0
   16.2121  -18.6090    0.0000 C   0  0
   18.6404  -15.7855    0.0000 C   0  0
   16.2121  -15.8047    0.0000 C   0  0
   19.8769  -17.9079    0.0000 C   0  0
   18.6531  -19.9921    0.0000 O   0  0
   15.0138  -17.9015    0.0000 C   0  0
   16.2058  -19.9983    0.0000 O   0  0
   19.8704  -16.4930    0.0000 C   0  0
   18.6341  -14.4024    0.0000 O   0  0
   15.0138  -16.4993    0.0000 C   0  0
   21.0814  -18.6027    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  7 11  2  0
  9 13  1  0
M  END
> <Source_Id>
C04110

> <Synonyms>
3,5-Dihydroxy-1,4-naphthoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dihydroxy-1,4-naphthoquinone

> <Canonical_Smiles>
OC1=CC(=O)c2cccc(O)c2C1=O

> <MMDid>
2838

> <Molecular_Formula>
C10H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.02661

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   14.8195  -18.8395    0.0000 P   0  0
   14.8132  -17.4774    0.0000 O   0  0
   16.2878  -18.8395    0.0000 O   0  0
   13.4575  -18.8332    0.0000 O   0  0
   14.8132  -20.1954    0.0000 O   0  0
   14.8707  -16.1902    0.0000 C   0  0
   16.0954  -15.5966    0.0000 C   0  0
   17.2201  -16.3589    0.0000 N   0  0
   16.1191  -14.2407    0.0000 O   0  0
   18.9884  -15.7091    0.0000 C   0  0
   20.1318  -16.4776    0.0000 C   0  0  1  0  0  0
   21.4313  -16.0340    0.0000 C   0  0
   20.1129  -17.8148    0.0000 N   0  0
   22.5374  -16.8213    0.0000 O   0  0
   21.4313  -14.6781    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C04111

> <Synonyms>
3-(Phosphoacetylamido)-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Phosphoacetylamido)-L-alanine

> <Canonical_Smiles>
N[C@@H](CNC(=O)COP(=O)(O)O)C(=O)O

> <MMDid>
2839

> <Molecular_Formula>
C5H11N2O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.03039

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0655   -0.3345    0.0000 C   0  0
    0.0655    0.4862    0.0000 C   0  0
    0.7759   -0.7448    0.0000 C   0  0
   -0.6483   -0.7483    0.0000 C   0  0
   -0.6483    0.8931    0.0000 C   0  0
    1.4897   -0.3310    0.0000 C   0  0
   -1.3586    0.4828    0.0000 C   0  0
    2.2034   -0.7379    0.0000 O   0  0
    1.4897    0.4931    0.0000 O   0  0
   -2.0724    0.8897    0.0000 O   0  0
   -1.3586   -0.3448    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C04112

> <Synonyms>
3-Methyl-cis,cis-hexadienedioate
 3-Methyl-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methyl-cis,cis-hexadienedioate

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C/C(=O)O

> <MMDid>
2840

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.2034   -0.0483    0.0000 N   0  3
   -0.3379   -0.4621    0.0000 C   0  0
   -1.8517   -0.4172    0.0000 C   0  0
   -1.2103    0.9241    0.0000 C   0  0
   -2.0931    0.4655    0.0000 C   0  0
    0.3069   -0.0931    0.0000 C   0  0
    0.9517   -0.4621    0.0000 C   0  0
    1.6000   -0.0931    0.0000 C   0  0
    2.2414   -0.4655    0.0000 O   0  0
    1.5966    0.6517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
C04114

> <Synonyms>
4-(Trimethylammonio)but-2-enoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(Trimethylammonio)but-2-enoate

> <Canonical_Smiles>
C[N+](C)(C)C\C=C\C(=O)O

> <MMDid>
2841

> <Molecular_Formula>
C7H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
144.103003

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.1172   -0.2379    0.0000 C   0  0
   -0.1172    0.5241    0.0000 C   0  0
   -0.8448   -0.6690    0.0000 C   0  0
    0.3172   -0.9414    0.0000 C   0  0
   -0.7655    0.4103    0.0000 O   0  0
    0.6000    0.9379    0.0000 C   0  0
   -1.5552   -0.2552    0.0000 C   0  0
   -0.0828   -1.6690    0.0000 O   0  0
    1.1414   -0.9172    0.0000 O   0  0
    1.3138    0.5241    0.0000 C   0  0
    0.6000    1.7621    0.0000 O   0  0
   -1.5517    0.5655    0.0000 O   0  0
   -2.2724   -0.6724    0.0000 O   0  0
    1.3103   -0.3000    0.0000 O   0  0
    2.0276    0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 10 15  2  0
M  END
> <Source_Id>
C04115
4-OXALOCITRAMALATE
4-OH-4-ACETYL-2-OXOGLUTARATE

> <Synonyms>
4-Carboxy-4-hydroxy-2-oxoadipate
 4-Hydroxy-4-carboxymethyl-2-oxoglutarate
 2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate
4-oxalocitramalate
4-carboxy-4-hydroxy-2-oxoadipate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Carboxy-4-hydroxy-2-oxoadipate

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)C(=O)O)C(=O)O

> <MMDid>
2842

> <Molecular_Formula>
C7H8O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.02192

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.2517    0.2655    0.0000 C   0  0  1  0  0  0
   -0.9690    0.6655    0.0000 C   0  0
    0.4655    0.6759    0.0000 N   0  0
   -0.2448   -0.5586    0.0000 C   0  0
   -0.9793    1.4931    0.0000 C   0  0
   -1.6828    0.2414    0.0000 C   0  0
    1.1828    0.2724    0.0000 C   0  0
    0.4586    1.5069    0.0000 C   0  0
    0.4724   -0.9724    0.0000 C   0  0
   -1.7035    1.9035    0.0000 C   0  0
   -0.2621    1.9172    0.0000 C   0  0
   -2.4103    0.6448    0.0000 C   0  0
    1.1828   -0.5552    0.0000 C   0  0
    0.4759   -1.7966    0.0000 C   0  0
   -2.4172    1.4793    0.0000 C   0  0
   -3.1966    0.3759    0.0000 O   0  0
    1.9035   -0.9655    0.0000 C   0  0
    1.1897   -2.2034    0.0000 C   0  0
   -3.2172    1.7276    0.0000 O   0  0
    1.9035   -1.7931    0.0000 C   0  0
    2.6172   -0.5448    0.0000 O   0  0
   -3.8241    1.1655    0.0000 C   0  0
    2.6241   -2.2034    0.0000 O   0  0
    3.3414   -0.9621    0.0000 C   0  0
    3.3448   -1.7862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 20  1  0
M  END
> <Source_Id>
C04118

> <Synonyms>
5,8,13,13a-Tetrahydrocolumbamine
 (S)-Tetrahydrocolumbamine
 Isocorypalmine
 (13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H- Dibenzo[a,g]quinolizin-2-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,8,13,13a-Tetrahydrocolumbamine

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC

> <MMDid>
2843

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
    2.5035   -1.8586    0.0000 C   0  0  2  0  0  0
    2.9793   -0.6000    0.0000 N   0  0
    1.8828   -1.4069    0.0000 O   0  0
    2.2759   -2.5621    0.0000 C   0  0  1  0  0  0
    2.3241   -0.2172    0.0000 C   0  0
    3.6379   -0.2310    0.0000 C   0  0
    1.2759   -1.8448    0.0000 C   0  0  1  0  0  0
    1.5138   -2.5621    0.0000 C   0  0  1  0  0  0
    2.7207   -3.1655    0.0000 O   0  0
    2.3241    0.5310    0.0000 N   0  0
    1.6724   -0.5897    0.0000 O   0  0
    3.6345    0.5310    0.0000 C   0  0
    0.5621   -1.6241    0.0000 C   0  0
    1.0828   -3.1724    0.0000 O   0  0
    2.9793    0.9103    0.0000 C   0  0
   -0.1897   -1.6241    0.0000 O   0  0
    2.9828    1.6621    0.0000 N   0  0
   -0.9379   -1.6241    0.0000 P   0  0
   -1.6897   -1.6276    0.0000 O   0  0
   -0.9379   -2.3759    0.0000 O   0  0
   -0.9379   -0.8759    0.0000 O   0  0
   -2.3379   -1.2552    0.0000 C   0  0
   -2.3379   -0.5034    0.0000 C   0  0
   -2.3379    0.2448    0.0000 C   0  0
   -1.5897   -0.5034    0.0000 O   0  0
   -2.3379    0.9966    0.0000 C   0  0
   -1.5897    0.2448    0.0000 O   0  0
   -2.3379    1.7448    0.0000 C   0  0
   -3.0897    0.9966    0.0000 O   0  0
   -2.3345    2.4931    0.0000 C   0  0
   -3.0897    1.7448    0.0000 O   0  0
   -1.8035    3.0241    0.0000 C   0  0
   -1.8035    3.7759    0.0000 C   0  0
   -1.0552    3.0241    0.0000 O   0  0
   -1.1552    4.1517    0.0000 O   0  0
   -2.4552    4.1517    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C04121

> <Synonyms>
CMP-3-deoxy-D-manno-octulosonate
 CMP-KDO

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CMP-3-deoxy-D-manno-octulosonate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O)[C@@H](O)[C@H]2O

> <MMDid>
2844

> <Molecular_Formula>
C17H26N3O15P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.110159

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   17.5035  -16.1683    0.0000 P   0  0
   17.5163  -17.5763    0.0000 O   0  0
   17.5035  -14.7665    0.0000 O   0  0
   18.8988  -16.1555    0.0000 O   0  0
   16.1018  -16.1747    0.0000 O   0  0
   17.5163  -18.9717    0.0000 C   0  0  1  0  0  0
   18.7315  -19.6726    0.0000 C   0  0
   16.3075  -19.6726    0.0000 C   0  0
   19.9404  -18.9717    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C04122

> <Synonyms>
D-1-Aminopropan-2-ol O-phosphate
 (R)-1-Aminopropan-2-yl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-1-Aminopropan-2-ol O-phosphate

> <Canonical_Smiles>
C[C@H](CN)OP(=O)(O)O

> <MMDid>
2845

> <Molecular_Formula>
C3H10NO4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.034746

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   17.5035  -16.1683    0.0000 P   0  0
   17.5163  -17.5763    0.0000 O   0  0
   17.5035  -14.7665    0.0000 O   0  0
   18.8988  -16.1555    0.0000 O   0  0
   16.1018  -16.1747    0.0000 O   0  0
   17.5163  -18.9717    0.0000 C   0  0  2  0  0  0
   18.7315  -19.6726    0.0000 C   0  0
   16.3075  -19.6726    0.0000 C   0  0
   19.9404  -18.9717    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C04126

> <Synonyms>
L-1-Aminopropan-2-ol O-phosphate
 (S)-1-Aminopropan-2-yl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-1-Aminopropan-2-ol O-phosphate

> <Canonical_Smiles>
C[C@@H](CN)OP(=O)(O)O

> <MMDid>
2846

> <Molecular_Formula>
C3H10NO4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.034746

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.2345   -0.0448    0.0000 C   0  0
    1.1586    0.3655    0.0000 C   0  0
    0.2345   -0.8276    0.0000 N   0  0
   -0.4483    0.3483    0.0000 C   0  0
    0.2448    0.8690    0.0000 N   0  3
    1.8345   -0.0345    0.0000 O   0  0
    1.1552    1.1483    0.0000 O   0  0
   -0.4483   -1.2241    0.0000 C   0  0
   -1.1276   -0.0448    0.0000 C   0  0
    0.2448    1.6552    0.0000 N   0  0
    2.7862    0.3138    0.0000 C   0  0
   -1.1276   -0.8241    0.0000 C   0  0
   -0.4414   -2.0069    0.0000 O   0  0
   -1.8069    0.3483    0.0000 C   0  0
   -2.4897   -0.0448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  3  0
  6 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C04130

> <Synonyms>
Methyl 2-diazoacetamidohexanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl 2-diazoacetamidohexanoate

> <Canonical_Smiles>
CCCCC(NC(=O)C)([N+]#N)C(=O)OC

> <MMDid>
2847

> <Molecular_Formula>
C9H16N3O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
214.119716

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.8207   -0.0448    0.0000 C   0  0
    0.0000    0.3655    0.0000 C   0  0
    0.8207   -0.8724    0.0000 N   0  0
    1.5379    0.3655    0.0000 O   0  0
   -0.7793   -0.0448    0.0000 C   0  0
   -1.4931    0.3655    0.0000 O   0  0
   -0.7793   -0.8724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1   2
M  SBL   1  2   1   4
M  SDI   1  4   -0.4138   -0.2207   -0.4138    0.5862
M  SDI   1  4    0.3552    0.5862    0.3552   -0.2207
M  END
> <Source_Id>
C04131
DICARBOXYLIC-ACID-MONOAMIDE
DB02649

> <Synonyms>
Monoamide of a dicarboxylic acid
monoamide of a dicarboxylate
3-Amino-3-Oxopropanoic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Monoamide of a dicarboxylic acid

> <Canonical_Smiles>
NC(=O)CC(=O)O

> <MMDid>
2848

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   19.6352  -17.0774    0.0000 C   0  0  2  0  0  0
   18.4372  -17.7649    0.0000 C   0  0  2  0  0  0
   19.6352  -15.7027    0.0000 C   0  0  1  0  0  0
   20.9027  -17.9287    0.0000 N   0  0
   17.2452  -17.0774    0.0000 C   0  0  1  0  0  0
   18.4372  -19.1333    0.0000 O   0  0
   18.4372  -15.0153    0.0000 O   0  0
   20.8208  -15.0153    0.0000 O   0  0
   22.6560  -18.5847    0.0000 C   0  0
   17.2452  -15.7027    0.0000 C   0  0  2  0  0  0
   16.0724  -17.7649    0.0000 O   0  0
   22.6874  -19.9530    0.0000 C   0  0
   23.8226  -17.8594    0.0000 O   0  0
   16.2426  -15.1289    0.0000 C   0  0
   15.0192  -15.9044    0.0000 O   0  0
   13.6445  -15.8982    0.0000 S   0  0
   13.6445  -14.5298    0.0000 O   0  0
   12.2696  -15.8982    0.0000 O   0  0
   13.6319  -17.2729    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C04132
HMDB00814

> <Synonyms>
N-Acetyl-D-glucosamine 6-sulfate
N-Acetylglucosamine 6-sulfate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 6-sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

> <MMDid>
2849

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   20.5474  -16.7439    0.0000 C   0  0  2  0  0  0
   19.4026  -15.9698    0.0000 C   0  0
   20.6111  -18.3366    0.0000 N   0  0
   21.8396  -16.2833    0.0000 C   0  0
   18.0976  -16.4369    0.0000 C   0  0
   19.4021  -19.0273    0.0000 C   0  0
   22.9782  -17.0828    0.0000 O   0  0
   21.8396  -14.9080    0.0000 O   0  0
   17.2278  -15.3558    0.0000 C   0  0
   18.2060  -18.3238    0.0000 C   0  0
   19.4021  -20.4217    0.0000 O   0  0
   15.8717  -15.5862    0.0000 O   0  0
   17.7138  -14.0446    0.0000 O   0  0
   14.4836  -15.5797    0.0000 P   0  0
   13.0892  -15.5797    0.0000 O   0  0
   14.4836  -14.1917    0.0000 O   0  0
   14.4773  -16.9741    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C04133
HMDB06456

> <Synonyms>
N-Acetyl-L-glutamate 5-phosphate
 N-Acetyl-L-glutamyl 5-phosphate
N-Acetyl-L-glutamyl 5-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate 5-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
2850

> <Molecular_Formula>
C7H12NO8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.030056

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   20.2875  -17.1845    0.0000 C   0  0  1  0  0  0
   20.3367  -18.5737    0.0000 N   0  0
   19.1812  -16.4345    0.0000 C   0  0
   21.5416  -16.7418    0.0000 C   0  0
   18.7263  -19.6432    0.0000 C   0  0
   17.9211  -16.8894    0.0000 C   0  0
   22.6295  -17.5103    0.0000 O   0  0
   21.5416  -15.4141    0.0000 O   0  0
   17.5460  -19.0163    0.0000 C   0  0
   18.7323  -20.9772    0.0000 C   0  0
   17.0788  -15.8568    0.0000 C   0  0
   17.6013  -17.7255    0.0000 O   0  0
   16.4089  -19.7233    0.0000 O   0  0
   15.3085  -15.8505    0.0000 N   0  0
   14.6569  -14.6765    0.0000 C   0  0
   13.3661  -14.6396    0.0000 N   0  0
   15.3577  -13.4964    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  9 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C04137

> <Synonyms>
N2-(D-1-Carboxyethyl)-L-arginine
 D-Octopine
 N2-(1-Carboxyethyl)-L-arginine
 Arginine, N2-(1-carboxyethyl)-, L-
 D-(+)-Octopine
 L-Arginine, N2-(1-carboxyethyl)-, (R)-
 L-Arginine, N2-[(1R)-1-carboxyethyl]-
 Octopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-(D-1-Carboxyethyl)-L-arginine

> <Canonical_Smiles>
CC(N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O

> <MMDid>
2851

> <Molecular_Formula>
C9H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.132806

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
    0.8625   -1.3375    0.0000 C   0  0
    1.1193   -0.5492    0.0000 C   0  0
    0.4458   -0.0583    0.0000 N   0  0
   -0.2276   -0.5492    0.0000 C   0  0
    0.0333   -1.3375    0.0000 N   0  0
    1.5750   -1.7458    0.0000 C   0  0
    2.2875   -1.3333    0.0000 C   0  0
    3.0042   -1.7417    0.0000 N   0  0
    3.7208   -1.3292    0.0000 C   0  0
    4.4375   -1.7417    0.0000 C   0  0
    5.1542   -1.3292    0.0000 C   0  0
    5.8708   -1.7417    0.0000 C   0  0  1  0  0  0
    6.5875   -1.3292    0.0000 C   0  0
    7.3042   -1.7417    0.0000 O   0  0
    3.7208   -0.5000    0.0000 O   0  0
    5.8708   -2.5708    0.0000 N   0  0
    6.5875   -0.5000    0.0000 O   0  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
 11 12  1  0
  1  6  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
  9 15  2  0
  2  3  1  0
 12 16  1  1
  7  8  1  0
 13 17  2  0
M  END
> <Source_Id>
C04138

> <Synonyms>
N(alpha)-gamma-L-Glutamylhistamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N(alpha)-gamma-L-Glutamylhistamine

> <Canonical_Smiles>
N[C@@H](CCC(=O)NCCc1c[nH]cn1)C(=O)O

> <MMDid>
2852

> <Molecular_Formula>
C10H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.122241

$$$$

  SciTegic01210910582D

 50 52  0  0  1  0            999 V2000
   10.6735  -27.7541    0.0000 N   0  0
   10.6735  -29.1634    0.0000 C   0  0
   11.8940  -29.8680    0.0000 N   0  0
   13.1145  -29.1634    0.0000 C   0  0
   13.1145  -27.7541    0.0000 C   0  0
   11.8940  -27.0494    0.0000 C   0  0
   14.3349  -29.8680    0.0000 N   0  0
   15.5554  -29.1634    0.0000 C   0  0
   15.5554  -27.7541    0.0000 C   0  0  1  0  0  0
   14.3349  -27.0494    0.0000 N   0  0
    9.4531  -29.8680    0.0000 N   0  0
   16.7609  -27.0580    0.0000 C   0  0
   17.9571  -27.7485    0.0000 N   0  0
   19.1558  -27.0564    0.0000 C   0  0
   20.3533  -27.7477    0.0000 C   0  0
   21.5738  -27.0431    0.0000 C   0  0
   21.5738  -25.6338    0.0000 C   0  0
   20.3762  -24.9424    0.0000 C   0  0
   19.1558  -25.6471    0.0000 C   0  0
   11.8940  -25.6403    0.0000 O   0  0
   22.8076  -24.9213    0.0000 C   0  0
   24.0235  -25.6231    0.0000 N   0  0
   25.2124  -24.9366    0.0000 C   0  0  1  0  0  0
   22.8073  -23.5263    0.0000 O   0  0
   26.4149  -25.6309    0.0000 C   0  0
   27.6104  -24.9405    0.0000 C   0  0
   28.8096  -25.6329    0.0000 C   0  0
   30.0068  -24.9415    0.0000 N   0  0
   31.2051  -25.6334    0.0000 C   0  0  1  0  0  0
   32.4028  -24.9418    0.0000 C   0  0
   25.2123  -23.5264    0.0000 C   0  0
   28.8097  -27.0491    0.0000 O   0  0
   31.2052  -27.0492    0.0000 C   0  0
   33.6007  -25.6336    0.0000 C   0  0
   34.7985  -24.9419    0.0000 C   0  0
   35.9965  -25.6336    0.0000 N   0  0
   37.1943  -24.9419    0.0000 C   0  0  1  0  0  0
   38.3923  -25.6336    0.0000 C   0  0
   34.7986  -23.5264    0.0000 O   0  0
   37.1944  -23.5264    0.0000 C   0  0
   39.5901  -24.9419    0.0000 C   0  0
   40.7881  -25.6336    0.0000 C   0  0
   41.9859  -24.9419    0.0000 O   0  0
   40.7882  -27.0492    0.0000 O   0  0
   23.9744  -22.8117    0.0000 O   0  0
   26.4153  -22.8316    0.0000 O   0  0
   38.3951  -22.8331    0.0000 O   0  0
   35.9543  -22.8102    0.0000 O   0  0
   32.4057  -27.7425    0.0000 O   0  0
   29.9648  -27.7655    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 11  1  0
  9 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  6 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  6
 27 32  2  0
 29 33  1  1
 30 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  2  0
 37 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 31 45  2  0
 31 46  1  0
 40 47  1  0
 40 48  2  0
 33 49  1  0
 33 50  2  0
M  END
> <Source_Id>
C04144

> <Synonyms>
Tetrahydropteroyltri-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrahydropteroyltri-L-glutamate

> <Canonical_Smiles>
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
2853

> <Molecular_Formula>
C29H37N9O12

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.256171

$$$$

  SciTegic01210910582D

 54 53  0  0  0  0            999 V2000
    8.4000  -13.7900    0.0000 O   0  0
    6.8600  -13.8600    0.0000 P   0  0
    5.5300  -13.8600    0.0000 O   0  0
    6.8600  -12.4600    0.0000 O   0  0
    6.8600  -15.2600    0.0000 O   0  0
    4.1300  -13.8600    0.0000 P   0  0
    2.7300  -13.8600    0.0000 O   0  0
    4.1300  -12.4600    0.0000 O   0  0
    4.1300  -15.2600    0.0000 O   0  0
    9.6124  -13.0900    0.0000 C   0  0
   10.8249  -13.7900    0.0000 C   0  0
   12.0373  -13.0900    0.0000 C   0  0
   13.2497  -13.7900    0.0000 C   0  0
   14.4622  -13.0900    0.0000 C   0  0
   15.6746  -13.7900    0.0000 C   0  0
   16.8870  -13.0900    0.0000 C   0  0
   18.0995  -13.7900    0.0000 C   0  0
   19.3119  -13.0900    0.0000 C   0  0
   20.5244  -13.7900    0.0000 C   0  0
   21.7368  -13.0900    0.0000 C   0  0
   22.9492  -13.7900    0.0000 C   0  0
   24.1617  -13.0900    0.0000 C   0  0
   25.3741  -13.7900    0.0000 C   0  0
   26.5865  -13.0900    0.0000 C   0  0
   27.7990  -13.7900    0.0000 C   0  0
   29.0114  -13.0900    0.0000 C   0  0
   30.2238  -13.7900    0.0000 C   0  0
   31.4363  -13.0900    0.0000 C   0  0
   32.6487  -13.7900    0.0000 C   0  0
   33.8611  -13.0900    0.0000 C   0  0
   35.0736  -13.7900    0.0000 C   0  0
   36.2860  -13.0900    0.0000 C   0  0
   37.4985  -13.7900    0.0000 C   0  0
   38.7109  -13.0900    0.0000 C   0  0
   39.9233  -13.7900    0.0000 C   0  0
   41.1358  -13.0900    0.0000 C   0  0
   42.3482  -13.7900    0.0000 C   0  0
   43.5606  -13.0900    0.0000 C   0  0
   44.7731  -13.7900    0.0000 C   0  0
   45.9855  -13.0900    0.0000 C   0  0
   47.1979  -13.7900    0.0000 C   0  0
   48.4104  -13.0900    0.0000 C   0  0
   49.6228  -13.7900    0.0000 C   0  0
   50.8352  -13.0900    0.0000 C   0  0
   52.0477  -13.7900    0.0000 C   0  0
   12.0373  -11.6900    0.0000 C   0  0
   16.8870  -11.6901    0.0000 C   0  0
   21.7368  -11.6904    0.0000 C   0  0
   26.5865  -11.6901    0.0000 C   0  0
   31.4363  -11.6900    0.0000 C   0  0
   36.2860  -11.6902    0.0000 C   0  0
   41.1358  -11.6902    0.0000 C   0  0
   45.9855  -11.6900    0.0000 C   0  0
   50.8352  -11.6901    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 12 46  1  0
 16 47  1  0
 20 48  1  0
 24 49  1  0
 28 50  1  0
 32 51  1  0
 36 52  1  0
 40 53  1  0
 44 54  1  0
M  END
> <Source_Id>
C04145

> <Synonyms>
all-trans-Nonaprenyl diphosphate
 Solanesyl pyrophosphate
 Solanesyl diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-Nonaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2854

> <Molecular_Formula>
C45H76O7P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.506629

$$$$

  SciTegic01210910582D

 49 48  0  0  0  0            999 V2000
   17.6320   -9.5769    0.0000 O   0  0
   16.0935   -9.6468    0.0000 P   0  0
   14.7648   -9.6468    0.0000 O   0  0
   16.0935   -8.2482    0.0000 O   0  0
   16.0935  -11.0455    0.0000 O   0  0
   13.3661   -9.6468    0.0000 P   0  0
   11.9674   -9.6468    0.0000 O   0  0
   13.3661   -8.2482    0.0000 O   0  0
   13.3661  -11.0455    0.0000 O   0  0
   18.8433   -8.8776    0.0000 C   0  0
   20.0546   -9.5769    0.0000 C   0  0
   21.2659   -8.8776    0.0000 C   0  0
   22.4771   -9.5769    0.0000 C   0  0
   23.6885   -8.8776    0.0000 C   0  0
   24.8997   -9.5769    0.0000 C   0  0
   26.1110   -8.8776    0.0000 C   0  0
   27.3223   -9.5769    0.0000 C   0  0
   28.5336   -8.8776    0.0000 C   0  0
   29.7449   -9.5769    0.0000 C   0  0
   30.9562   -8.8776    0.0000 C   0  0
   32.1674   -9.5769    0.0000 C   0  0
   33.3788   -8.8776    0.0000 C   0  0
   34.5900   -9.5769    0.0000 C   0  0
   35.8013   -8.8776    0.0000 C   0  0
   37.0126   -9.5769    0.0000 C   0  0
   38.2239   -8.8776    0.0000 C   0  0
   39.4351   -9.5769    0.0000 C   0  0
   40.6465   -8.8776    0.0000 C   0  0
   41.8577   -9.5769    0.0000 C   0  0
   43.0690   -8.8776    0.0000 C   0  0
   44.2803   -9.5769    0.0000 C   0  0
   45.4916   -8.8776    0.0000 C   0  0
   46.7029   -9.5769    0.0000 C   0  0
   47.9142   -8.8776    0.0000 C   0  0
   49.1254   -9.5769    0.0000 C   0  0
   50.3367   -8.8776    0.0000 C   0  0
   51.5480   -9.5769    0.0000 C   0  0
   52.7592   -8.8776    0.0000 C   0  0
   53.9706   -9.5769    0.0000 C   0  0
   55.1818   -8.8776    0.0000 C   0  0
   56.3931   -9.5769    0.0000 C   0  0
   21.2659   -7.4789    0.0000 C   0  0
   26.1110   -7.4790    0.0000 C   0  0
   30.9562   -7.4793    0.0000 C   0  0
   35.8013   -7.4790    0.0000 C   0  0
   40.6465   -7.4789    0.0000 C   0  0
   45.4916   -7.4791    0.0000 C   0  0
   50.3367   -7.4791    0.0000 C   0  0
   55.1818   -7.4789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 12 42  1  0
 16 43  1  0
 20 44  1  0
 24 45  1  0
 28 46  1  0
 32 47  1  0
 36 48  1  0
 40 49  1  0
M  END
> <Source_Id>
C04146
HMDB01094
LMPR01070226

> <Synonyms>
all-trans-Octaprenyl diphosphate
 Farnesylfarnesylgeraniol
Octaprenyl diphosphate
LMPR01070226

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
all-trans-Octaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2855

> <Molecular_Formula>
C40H68O7P2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.444029

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   19.7703  -15.7912    0.0000 C   0  0  1  0  0  0
   19.7703  -17.1878    0.0000 O   0  0
   18.5540  -15.0962    0.0000 C   0  0  1  0  0  0
   20.9866  -15.0897    0.0000 C   0  0  1  0  0  0
   18.5540  -17.8892    0.0000 C   0  0  1  0  0  0
   18.5540  -13.6867    0.0000 C   0  0  2  0  0  0
   17.3570  -15.7912    0.0000 O   0  0
   20.9866  -13.6867    0.0000 C   0  0  1  0  0  0
   22.2029  -15.7912    0.0000 O   0  0
   17.3312  -17.1878    0.0000 O   0  0
   18.5540  -19.2921    0.0000 C   0  0  1  0  0  0
   19.7703  -12.9917    0.0000 O   0  0
   17.3570  -12.9917    0.0000 C   0  0
   22.2029  -12.9917    0.0000 O   0  0
   16.1213  -17.8892    0.0000 C   0  0  1  0  0  0
   17.3312  -19.9936    0.0000 C   0  0  2  0  0  0
   19.7703  -19.9936    0.0000 O   0  0
   16.2822  -13.8926    0.0000 O   0  0
   16.1213  -19.2921    0.0000 C   0  0  2  0  0  0
   14.9242  -17.1878    0.0000 C   0  0
   17.3312  -21.3902    0.0000 O   0  0
   14.9242  -19.9936    0.0000 O   0  0
   13.8496  -18.0952    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  3  7  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  8 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  1
 19 22  1  6
 20 23  1  0
  8 12  1  0
 16 19  1  0
M  END
> <Source_Id>
C04147

> <Synonyms>
alpha-D-Glucosyl-(1,3)-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Glucosyl-(1,3)-D-mannose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2856

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   19.4563  -15.4723    0.0000 C   0  0  1  0  0  0
   19.4312  -16.9974    0.0000 N   0  0
   18.3329  -14.7066    0.0000 C   0  0
   20.7368  -15.0265    0.0000 C   0  0
   17.8120  -17.7599    0.0000 C   0  0
   17.0462  -15.1773    0.0000 C   0  0
   21.8540  -15.8174    0.0000 O   0  0
   20.7368  -13.6583    0.0000 O   0  0
   17.7930  -19.1217    0.0000 C   0  0
   16.6445  -17.0505    0.0000 O   0  0
   16.1863  -14.1103    0.0000 C   0  0
   16.5755  -19.8436    0.0000 C   0  0
   14.8369  -14.3425    0.0000 N   0  0
   16.6570  -12.8048    0.0000 O   0  0
   15.4080  -19.1343    0.0000 C   0  0
   16.5942  -21.2557    0.0000 C   0  0
   14.2029  -19.7808    0.0000 C   0  0
   15.3514  -21.8646    0.0000 C   0  0
   14.1841  -21.1554    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
M  END
> <Source_Id>
C04148
HMDB06344

> <Synonyms>
alpha-N-Phenylacetyl-L-glutamine
Alpha-N-Phenylacetyl-L-glutamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-N-Phenylacetyl-L-glutamine

> <Canonical_Smiles>
NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O

> <MMDid>
2857

> <Molecular_Formula>
C13H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.111008

$$$$

  SciTegic01210910582D

 66 66  0  0  1  0            999 V2000
   -2.0995   -6.2001    0.0000 C   0  0  2  0  0  0
   -2.8022   -5.8009    0.0000 O   0  0
   -2.0995   -7.0056    0.0000 C   0  0  2  0  0  0
   -1.4009   -5.8009    0.0000 O   0  0
   -3.5008   -6.2001    0.0000 C   0  0  1  0  0  0
   -2.8022   -7.4048    0.0000 C   0  0  2  0  0  0
   -1.4009   -7.4048    0.0000 O   0  0
   -0.5988   -5.7974    0.0000 P   0  0
   -3.5008   -7.0056    0.0000 C   0  0  2  0  0  0
   -4.1820   -5.8009    0.0000 C   0  0
   -2.7918   -8.3000    0.0000 O   0  0
    0.2150   -5.8134    0.0000 O   0  0
   -0.5988   -4.9954    0.0000 O   0  0
   -0.5988   -6.6029    0.0000 O   0  0
   -4.3958   -7.5428    0.0000 O   0  0
   -4.7931   -6.3174    0.0000 O   0  0
    0.9163   -5.3998    0.0000 C   0  0
   28.5080   -5.8262    0.0000 C   0  0
   29.2558   -5.4387    0.0000 C   0  0
   27.7644   -5.4387    0.0000 C   0  0
   29.2558   -4.6553    0.0000 C   0  0
   25.5251   -5.8262    0.0000 C   0  0
   26.2687   -5.4387    0.0000 C   0  0
   24.7773   -5.4387    0.0000 C   0  0
   27.0124   -5.8262    0.0000 C   0  0
   26.2687   -4.6553    0.0000 C   0  0
   22.5464   -5.8262    0.0000 C   0  0
   23.2900   -5.4387    0.0000 C   0  0
   21.8027   -5.4387    0.0000 C   0  0
   24.0337   -5.8262    0.0000 C   0  0
   23.2900   -4.6553    0.0000 C   0  0
   19.5594   -5.8262    0.0000 C   0  0
   20.3030   -5.4387    0.0000 C   0  0
   18.8157   -5.4387    0.0000 C   0  0
   21.0466   -5.8262    0.0000 C   0  0
   20.3030   -4.6553    0.0000 C   0  0
   16.5764   -5.8262    0.0000 C   0  0
   17.3242   -5.4387    0.0000 C   0  0
   15.8328   -5.4387    0.0000 C   0  0
   18.0721   -5.8262    0.0000 C   0  0
   17.3242   -4.6553    0.0000 C   0  0
   13.5977   -5.8262    0.0000 C   0  0
   14.3414   -5.4387    0.0000 C   0  0
   12.8457   -5.4387    0.0000 C   0  0
   15.0850   -5.8262    0.0000 C   0  0
   14.3414   -4.6553    0.0000 C   0  0
   10.6107   -5.8262    0.0000 C   0  0
   11.3584   -5.4387    0.0000 C   0  0
    9.8712   -5.4387    0.0000 C   0  0
   12.1021   -5.8262    0.0000 C   0  0
   11.3584   -4.6553    0.0000 C   0  0
    7.6278   -5.8262    0.0000 C   0  0
    8.3714   -5.4387    0.0000 C   0  0
    6.8842   -5.4387    0.0000 C   0  0
    9.1151   -5.8262    0.0000 C   0  0
    8.3714   -4.6553    0.0000 C   0  0
    4.6491   -5.8262    0.0000 C   0  0
    5.3927   -5.4387    0.0000 C   0  0
    3.9054   -5.4387    0.0000 C   0  0
    6.1406   -5.8262    0.0000 C   0  0
    5.3927   -4.6553    0.0000 C   0  0
    1.7067   -5.8247    0.0000 C   0  0
    2.4339   -5.4456    0.0000 C   0  0
    3.1526   -5.8247    0.0000 C   0  0
    2.4339   -4.6949    0.0000 C   0  0
   29.9917   -5.8250    0.0000 C   0  0
  6  9  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 47 48  2  0
 28 30  1  0
 47 49  1  0
 19 21  1  0
 48 50  1  0
 28 31  1  0
 48 51  1  0
 50 44  1  0
 30 24  1  0
 52 53  2  0
 52 54  1  0
 32 33  2  0
 53 55  1  0
 53 56  1  0
 55 49  1  0
 32 34  1  0
 22 23  2  0
 57 58  2  0
 33 35  1  0
 57 59  1  0
 58 60  1  0
 33 36  1  0
 58 61  1  0
 60 54  1  0
 35 29  1  0
 22 24  1  0
 18 19  2  0
 37 38  2  0
 17 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 64 59  1  0
 23 25  1  0
 37 39  1  0
 12 17  1  0
 38 40  1  0
 23 26  1  0
 38 41  1  0
 40 34  1  0
 25 20  1  0
 18 20  1  0
 42 43  2  0
 42 44  1  0
 27 28  2  0
 43 45  1  0
 19 66  1  0
 43 46  1  0
 45 39  1  0
 27 29  1  0
 10 16  1  0
M  END
> <Source_Id>
C04150

> <Synonyms>
beta-D-Mannosylphosphodecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Mannosylphosphodecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2858

> <Molecular_Formula>
C56H93O9P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.655722

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   -0.4241    1.1517    0.0000 C   0  0  2  0  0  0
   -1.1414    1.5655    0.0000 O   0  0
   -0.4241    0.3241    0.0000 C   0  0  1  0  0  0
    0.2966    1.5621    0.0000 O   0  0
   -1.8552    1.1517    0.0000 C   0  0  1  0  0  0
   -1.1414   -0.0862    0.0000 C   0  0  2  0  0  0
    0.2931   -0.0862    0.0000 O   0  0
    1.0069    1.1483    0.0000 C   0  0
   -1.8552    0.3241    0.0000 C   0  0  2  0  0  0
   -2.5621    1.5655    0.0000 C   0  0
   -1.1414   -0.9103    0.0000 O   0  0
    1.0035    0.3207    0.0000 C   0  0
    1.7241    1.5552    0.0000 O   0  0
   -2.5621   -0.0862    0.0000 O   0  0
   -3.1931    1.0310    0.0000 O   0  0
    1.7172   -0.0931    0.0000 C   0  0
    1.7138   -0.9172    0.0000 C   0  0
    0.9966   -1.3241    0.0000 C   0  0
    2.4241   -1.3310    0.0000 C   0  0
    0.9931   -2.1483    0.0000 C   0  0
    2.4207   -2.1552    0.0000 C   0  0
    1.7035   -2.5655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
  6  9  1  0
 21 22  1  0
M  END
> <Source_Id>
C04164

> <Synonyms>
trans-Cinnamoyl beta-D-glucoside
 1-O-trans-Cinnamoyl-beta-D-glucopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Cinnamoyl beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2859

> <Molecular_Formula>
C15H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.105255

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   20.4914  -16.3434    0.0000 C   0  0  1  0  0  0
   21.6895  -17.0398    0.0000 C   0  0  1  0  0  0
   19.2932  -17.4223    0.0000 O   0  0
   20.4914  -14.9633    0.0000 C   0  0
   22.8689  -16.3434    0.0000 C   0  0
   21.6959  -18.3373    0.0000 C   0  0
   17.7563  -18.0811    0.0000 C   0  0  2  0  0  0
   21.6895  -14.2796    0.0000 C   0  0  1  0  0  0
   22.8689  -14.9633    0.0000 C   0  0
   22.8753  -19.0147    0.0000 C   0  0
   20.5165  -19.0211    0.0000 C   0  0
   16.5644  -17.3974    0.0000 O   0  0
   17.7563  -19.4486    0.0000 C   0  0  1  0  0  0
   21.6959  -12.9183    0.0000 C   0  0
   15.3850  -18.0811    0.0000 C   0  0  1  0  0  0
   16.5644  -20.1324    0.0000 C   0  0  2  0  0  0
   18.9607  -20.4273    0.0000 O   0  0
   15.3850  -19.4486    0.0000 C   0  0  2  0  0  0
   14.2119  -17.3974    0.0000 C   0  0
   16.5644  -21.4938    0.0000 O   0  0
   14.2119  -20.1324    0.0000 O   0  0
   13.1706  -18.2819    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  6
 15 18  1  0
 15 19  1  1
 16 20  1  1
 18 21  1  6
 19 22  1  0
  8  9  1  0
 16 18  1  0
M  END
> <Source_Id>
C04165

> <Synonyms>
(+)-Neomenthyl O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Neomenthyl O-beta-D-glucoside

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
2860

> <Molecular_Formula>
C16H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.20424

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   17.4129  -16.8917    0.0000 C   0  0
   17.4129  -18.3126    0.0000 C   0  0
   16.1857  -16.1942    0.0000 C   0  0
   18.6336  -16.1876    0.0000 C   0  0
   17.4129  -15.4901    0.0000 O   0  0
   16.1857  -19.0297    0.0000 C   0  0
   17.4129  -19.7206    0.0000 C   0  0
   18.6788  -18.7519    0.0000 C   0  0
   14.9650  -16.8917    0.0000 C   0  0
   16.1652  -14.8001    0.0000 C   0  0
   19.8480  -16.8851    0.0000 C   0  0
   14.9650  -18.3126    0.0000 C   0  0
   21.0623  -16.1812    0.0000 C   0  0
   13.7443  -19.0102    0.0000 O   0  0
   21.0623  -14.7796    0.0000 C   0  0
   22.2830  -16.8788    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  0
  9 12  1  0
M  END
> <Source_Id>
C04166

> <Synonyms>
(+/-)-6-Hydroxy-3-oxo-alpha-ionol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-6-Hydroxy-3-oxo-alpha-ionol

> <Canonical_Smiles>
CC(O)\C=C\C1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
2861

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910582D

 14 16  0  0  1  0            999 V2000
   17.9900  -17.7315    0.0000 C   0  0
   16.8319  -17.0673    0.0000 C   0  0
   19.1541  -17.0489    0.0000 C   0  0
   17.9900  -19.0726    0.0000 C   0  0
   16.8197  -15.6563    0.0000 C   0  0  1  0  0  0
   15.6800  -17.7315    0.0000 C   0  0
   19.2119  -15.7081    0.0000 C   0  0  1  0  0  0
   20.3244  -17.7255    0.0000 C   0  0
   16.8319  -19.7490    0.0000 C   0  0
   19.1663  -19.7430    0.0000 C   0  0
   15.8750  -14.7239    0.0000 O   0  0
   15.6800  -19.0726    0.0000 C   0  0
   20.1384  -14.6934    0.0000 O   0  0
   20.3060  -19.0664    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  1
  8 14  1  0
  5  7  1  0
  9 12  2  0
 10 14  2  0
M  END
> <Source_Id>
C04167

> <Synonyms>
(+/-)-trans-Acenaphthene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-trans-Acenaphthene-1,2-diol

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)c2cccc3cccc1c23

> <MMDid>
2862

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.8613   -6.5454    0.0000 C   0  0  1  0  0  0
    6.5648   -6.1378    0.0000 C   0  0
    5.1469   -6.9661    0.0000 C   0  0  2  0  0  0
    6.5820   -6.9557    0.0000 C   0  0
    7.2759   -6.5454    0.0000 N   0  0
    5.1469   -7.7875    0.0000 N   0  0
    4.4323   -6.5592    0.0000 C   0  0
    6.5648   -7.7841    0.0000 C   0  0  1  0  0  0
    7.2759   -7.3703    0.0000 C   0  0  2  0  0  0
    7.9939   -6.1240    0.0000 C   0  0
    5.8682   -8.2055    0.0000 C   0  0
    4.4323   -8.2089    0.0000 C   0  0
    3.7247   -6.9661    0.0000 C   0  0
    7.9973   -7.7806    0.0000 C   0  0
    8.7152   -6.5419    0.0000 C   0  0
    3.7247   -7.7875    0.0000 C   0  0
    4.4289   -9.0234    0.0000 O   0  0
    8.7221   -7.3737    0.0000 C   0  0  2  0  0  0
    9.4405   -7.7867    0.0000 O   0  0
   10.1542   -7.3708    0.0000 C   0  0
   10.8708   -7.7792    0.0000 C   0  0
   11.5833   -7.3667    0.0000 C   0  0
   12.3000   -7.7750    0.0000 C   0  0
   10.1502   -6.5417    0.0000 O   0  0
   10.8726   -8.6083    0.0000 C   0  0
  8  4  1  1
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  1
 10 15  1  0
 12 16  1  0
 12 17  2  0
 14 18  1  0
  8  9  1  0
  8 11  1  0
 13 16  1  0
 15 18  1  0
 18 19  1  6
  1  2  1  0
 19 20  1  0
  1  3  1  0
 20 21  1  0
  1  4  1  1
 21 22  2  0
  2  5  1  0
 22 23  1  0
  3  6  1  0
 20 24  2  0
  3  7  1  6
 21 25  1  0
M  END
> <Source_Id>
C04170

> <Synonyms>
13-(2-Methylcrotonoyl)oxylupanine
 13-(2-Methylcrotonoyl)oxylupinine
 (+)-13alpha-Tigloyloxylupanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-(2-Methylcrotonoyl)oxylupanine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1CCN2C[C@@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1

> <MMDid>
2863

> <Molecular_Formula>
C20H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.225643

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.4083  -16.8477    0.0000 C   0  0
   18.6311  -17.5457    0.0000 C   0  0
   17.4018  -15.4520    0.0000 C   0  0
   16.1980  -17.5457    0.0000 C   0  0
   18.6311  -18.9479    0.0000 C   0  0
   19.8349  -16.8414    0.0000 O   0  0
   18.6118  -14.7605    0.0000 O   0  0
   16.1917  -14.7668    0.0000 O   0  0
   16.1980  -18.9479    0.0000 C   0  0
   17.4083  -19.6650    0.0000 C   0  0
   19.8349  -19.6457    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  9 10  2  0
M  END
> <Source_Id>
C04171
DIHYDRO-DIOH-BENZOATE

> <Synonyms>
2,3-Dihydro-2,3-dihydroxybenzoate
 2,3-Dihydroxy-2,3-dihydrobenzoate
2,3-dihydro-2,3-dihydroxybenzoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-2,3-dihydroxybenzoate

> <Canonical_Smiles>
OC1C=CC=C(C1O)C(=O)O

> <MMDid>
2864

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   22.0325  -17.2137    0.0000 P   0  0
   20.6361  -17.2137    0.0000 O   0  0
   23.4288  -17.2137    0.0000 O   0  0
   22.0259  -15.8108    0.0000 O   0  0
   22.0259  -18.6098    0.0000 O   0  0
   19.3042  -17.6510    0.0000 C   0  0  2  0  0  0
   18.1654  -16.8405    0.0000 O   0  0
   18.8731  -18.9895    0.0000 C   0  0
   17.0392  -17.6510    0.0000 C   0  0  1  0  0  0
   17.4639  -18.9895    0.0000 C   0  0  1  0  0  0
   15.7138  -17.2137    0.0000 C   0  0
   16.6403  -20.1220    0.0000 O   0  0
   15.4242  -15.8431    0.0000 O   0  0
   14.0215  -15.8431    0.0000 P   0  0
   12.6188  -15.8431    0.0000 O   0  0
   14.0215  -14.4402    0.0000 O   0  0
   14.0150  -17.2392    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  1
 10 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
  9 10  1  0
M  END
> <Source_Id>
C04175

> <Synonyms>
2-Deoxy-D-ribose 1,5-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 1,5-bisphosphate

> <Canonical_Smiles>
O[C@H]1C[C@H](OP(=O)(O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
2865

> <Molecular_Formula>
C5H12O10P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.990574

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.9837  -16.5073    0.0000 C   0  0
   16.7813  -17.2045    0.0000 C   0  0
   19.2052  -17.2045    0.0000 C   0  0
   17.9837  -15.1195    0.0000 C   0  0
   16.7813  -18.6114    0.0000 C   0  0
   19.2052  -18.6114    0.0000 C   0  0
   18.0091  -13.6934    0.0000 N   0  0
   17.9837  -19.3212    0.0000 C   0  0
   15.3625  -19.3721    0.0000 Br  0  0
   20.4075  -19.3021    0.0000 Br  0  0
   17.9837  -20.7091    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C04178
35-DIBROMO-4-HYDROXYBENZONITRILE

> <Synonyms>
3,5-Dibromo-4-hydroxybenzonitrile
 Bromoxynil
3,5-dibromo-4-hydroxybenzonitrile

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,5-Dibromo-4-hydroxybenzonitrile

> <Canonical_Smiles>
Oc1c(Br)cc(cc1Br)C#N

> <MMDid>
2866

> <Molecular_Formula>
C7H3Br2NO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.8581392

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.1540  -16.4969    0.0000 C   0  0
   20.9486  -15.7942    0.0000 C   0  0
   23.3595  -15.7942    0.0000 C   0  0
   22.1477  -17.8957    0.0000 O   0  0
   19.7430  -16.4969    0.0000 C   0  0
   20.1695  -14.6459    0.0000 C   0  0
   21.5131  -14.5805    0.0000 O   0  0
   24.5714  -16.4969    0.0000 O   0  0
   23.3531  -14.3889    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
M  END
> <Source_Id>
C04181
LMFA01020277

> <Synonyms>
3-Hydroxy-3-methyl-2-oxobutanoic acid
 3-Hydroxy-3-methyl-2-oxobutanoate
 2-Oxo-3-hydroxyisovalerate
LMFA01020277

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-3-methyl-2-oxobutanoic acid

> <Canonical_Smiles>
CC(C)(O)C(=O)C(=O)O

> <MMDid>
2867

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.4600  -15.9126    0.0000 C   0  0
   17.4600  -17.2538    0.0000 C   0  0
   19.7828  -15.9126    0.0000 C   0  0
   16.2956  -15.2480    0.0000 C   0  0
   18.6244  -17.9244    0.0000 N   0  0
   16.2956  -17.9306    0.0000 C   0  0
   19.7828  -17.2538    0.0000 C   0  0
   15.1494  -15.9126    0.0000 C   0  0
   15.1494  -17.2538    0.0000 C   0  0
   20.9290  -17.9122    0.0000 C   0  0
   14.0032  -15.2480    0.0000 O   0  0
   13.9972  -17.9062    0.0000 O   0  0
   20.9290  -19.2414    0.0000 O   0  0
   22.0752  -17.2416    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C04185
HMDB01253
56-DIHYDROXYINDOLE-2-CARBOXYLATE

> <Synonyms>
5,6-Dihydroxyindole-2-carboxylate
 DHICA
5,6-Dihydroxyindole-2-carboxylic acid
5,6-dihydroxyindole-2-carboxylate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
5,6-Dihydroxyindole-2-carboxylate

> <Canonical_Smiles>
OC(=O)c1cc2cc(O)c(O)cc2[nH]1

> <MMDid>
2868

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.037509

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.5241   -0.1345    0.0000 C   0  0
    0.1897    0.2793    0.0000 C   0  0
   -1.2379    0.2759    0.0000 C   0  0
   -0.5207   -0.9586    0.0000 C   0  0
    0.9103   -0.1310    0.0000 C   0  0
   -1.9517   -0.1379    0.0000 C   0  0
   -1.2345   -1.3724    0.0000 O   0  0
    0.1897   -1.3724    0.0000 O   0  0
    1.6276    0.2862    0.0000 C   0  0
   -2.6690    0.2724    0.0000 O   0  0
   -1.9517   -0.9621    0.0000 O   0  0
    1.6241    1.1172    0.0000 C   0  0
    2.3483   -0.1241    0.0000 O   0  0
    0.8621    1.4310    0.0000 O   0  0
    2.3414    1.5345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C04186

> <Synonyms>
5-Carboxymethyl-2-hydroxymuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Carboxymethyl-2-hydroxymuconate

> <Canonical_Smiles>
OC(=O)C\C(=C\C=C(\O)/C(=O)O)\C(=O)O

> <MMDid>
2869

> <Molecular_Formula>
C8H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.027005

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   21.0735  -19.1496    0.0000 C   0  0  2  0  0  0
   21.8498  -17.0145    0.0000 N   0  0
   19.9651  -18.3545    0.0000 O   0  0
   20.6539  -20.4521    0.0000 C   0  0
   20.6727  -16.3194    0.0000 C   0  0
   23.0459  -16.3194    0.0000 C   0  0
   18.8756  -19.1496    0.0000 C   0  0  1  0  0  0
   19.2825  -20.4521    0.0000 C   0  0  1  0  0  0
   20.6727  -14.9419    0.0000 N   0  0
   19.4892  -16.9956    0.0000 O   0  0
   23.0459  -14.9419    0.0000 C   0  0
   17.5794  -18.7240    0.0000 C   0  0
   18.4812  -21.5478    0.0000 O   0  0
   21.8498  -14.2593    0.0000 C   0  0
   24.2229  -14.2593    0.0000 C   0  0
   17.3040  -17.3902    0.0000 O   0  0
   21.8436  -12.9007    0.0000 N   0  0
   15.9326  -17.3839    0.0000 P   0  0
   14.5802  -17.3902    0.0000 O   0  0
   15.9326  -16.0251    0.0000 O   0  0
   15.9264  -18.7489    0.0000 O   0  0
   13.2088  -17.3839    0.0000 P   0  0
   11.8500  -17.3839    0.0000 O   0  0
   13.2088  -16.0251    0.0000 O   0  0
   13.2027  -18.7489    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  2  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C04187

> <Synonyms>
5-Methyldeoxycytidine diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyldeoxycytidine diphosphate

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N=C1N

> <MMDid>
2870

> <Molecular_Formula>
C10H17N3O10P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.038921

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   18.5295  -17.1437    0.0000 C   0  0  2  0  0  0
   17.3846  -16.3267    0.0000 O   0  0
   18.0921  -18.4813    0.0000 C   0  0  1  0  0  0
   19.8544  -16.7063    0.0000 O   0  0
   16.2656  -17.1437    0.0000 C   0  0  1  0  0  0
   16.6901  -18.4813    0.0000 C   0  0  1  0  0  0
   18.9153  -19.6133    0.0000 O   0  0
   21.2499  -16.6998    0.0000 P   0  0
   14.9342  -16.7063    0.0000 C   0  0
   15.8605  -19.6133    0.0000 O   0  0
   22.6521  -16.6998    0.0000 O   0  0
   21.2499  -15.3041    0.0000 O   0  0
   21.2499  -18.1018    0.0000 O   0  0
   14.6513  -15.3364    0.0000 S   0  0
   13.3200  -14.8990    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  1
  6 10  1  6
  8 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
  5  6  1  0
M  END
> <Source_Id>
C04188

> <Synonyms>
S-Methyl-5-thio-D-ribose 1-phosphate
 S-Methyl-5-thio-alpha-D-ribose 1-phosphate
 S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Methyl-5-thio-D-ribose 1-phosphate

> <Canonical_Smiles>
CSC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
2871

> <Molecular_Formula>
C6H13O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.011963

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
    0.2655   -0.2690    0.0000 C   0  0  1  0  0  0
    0.4862    0.4138    0.0000 C   0  0  2  0  0  0
   -0.4517   -0.2690    0.0000 C   0  0  2  0  0  0
    0.6483   -1.0966    0.0000 O   0  0
    1.1517    0.9862    0.0000 O   0  0
   -0.0931    0.8310    0.0000 O   0  0
   -0.6690    0.4138    0.0000 C   0  0  1  0  0  0
   -1.1621   -0.5552    0.0000 C   0  0
   -0.6448   -0.9552    0.0000 O   0  0
   -0.0793   -1.9793    0.0000 C   0  0  1  0  0  0
    1.1517    1.6965    0.0000 C   0  0  2  0  0  0
   -1.3448    0.6379    0.0000 C   0  0
   -1.7241   -0.1138    0.0000 O   0  0
   -0.0793   -2.7000    0.0000 C   0  0  2  0  0  0
   -0.7069   -1.6241    0.0000 O   0  0
    0.5345    2.0621    0.0000 C   0  0  2  0  0  0
    1.7793    2.0621    0.0000 C   0  0  1  0  0  0
   -0.7069   -3.0655    0.0000 C   0  0  1  0  0  0
    0.5379   -3.0552    0.0000 N   0  0
   -1.3241   -1.9793    0.0000 C   0  0  2  0  0  0
    0.5345    2.7828    0.0000 C   0  0  1  0  0  0
   -0.2897    1.6724    0.0000 N   0  0
    1.7793    2.7828    0.0000 C   0  0  2  0  0  0
    2.3966    1.7069    0.0000 O   0  0
   -1.3241   -2.7000    0.0000 C   0  0  2  0  0  0
   -0.7069   -3.7793    0.0000 O   0  0
    1.4759   -2.4966    0.0000 C   0  0
   -1.9414   -1.6241    0.0000 C   0  0
    1.1517    3.1379    0.0000 C   0  0  2  0  0  0
    0.0207    3.3517    0.0000 O   0  0
   -0.9069    2.0310    0.0000 C   0  0
    2.3966    3.1414    0.0000 O   0  0
   -1.9414   -3.0552    0.0000 O   0  0
   -0.7103   -4.4897    0.0000 P   0  0
   -2.0310   -0.9828    0.0000 O   0  0
    1.1517    3.8517    0.0000 N   0  0
   -0.9034    2.7448    0.0000 N   0  0
   -1.5241    1.6793    0.0000 N   0  0
   -1.4207   -4.4897    0.0000 O   0  0
    0.0034   -4.4931    0.0000 O   0  0
   -0.7103   -5.2035    0.0000 O   0  0
    1.7690    4.2103    0.0000 C   0  0
    2.3862    3.8552    0.0000 N   0  0
    1.7655    4.9241    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  0
 10  4  1  1
 11  5  1  6
  7 12  1  6
  8 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  1
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  6
 21 29  1  0
 21 30  1  6
 22 31  1  0
 23 32  1  6
 25 33  1  1
 26 34  1  0
 28 35  1  0
 29 36  1  1
 31 37  1  0
 31 38  2  0
 34 39  1  0
 34 40  1  0
 34 41  2  0
 36 42  1  0
 42 43  1  0
 42 44  2  0
  6  7  1  0
 20 25  1  0
 23 29  1  0
M  END
> <Source_Id>
C04191

> <Synonyms>
Dihydrostreptomycin 3''-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrostreptomycin 3''-phosphate

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
2872

> <Molecular_Formula>
C21H42N7O15P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.247655

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
   27.5164  -18.2188    0.0000 C   0  0
   27.5164  -19.6848    0.0000 C   0  0
   26.3297  -17.4510    0.0000 O   0  0
   26.3297  -20.3130    0.0000 C   0  0
   28.7031  -20.3130    0.0000 O   0  0
   25.0732  -18.2188    0.0000 C   0  0
   25.0732  -19.6150    0.0000 C   0  0
   26.3297  -21.6393    0.0000 O   0  0
   29.9597  -21.0111    0.0000 C   0  0  2  0  0  0
   23.8865  -17.5208    0.0000 C   0  0
   23.8865  -20.3130    0.0000 C   0  0
   31.1464  -20.3130    0.0000 O   0  0
   29.9597  -22.4072    0.0000 C   0  0  1  0  0  0
   22.6300  -18.2188    0.0000 C   0  0
   22.6300  -19.6150    0.0000 C   0  0
   32.3331  -21.0111    0.0000 C   0  0  1  0  0  0
   31.1464  -23.1053    0.0000 C   0  0  2  0  0  0
   28.7031  -23.1053    0.0000 O   0  0
   32.3331  -22.4072    0.0000 C   0  0  1  0  0  0
   33.5896  -20.3130    0.0000 C   0  0
   31.1464  -24.5014    0.0000 O   0  0
   33.5896  -23.1053    0.0000 O   0  0
   34.6367  -21.2205    0.0000 O   0  0
   35.8234  -21.9186    0.0000 C   0  0  1  0  0  0
   35.8234  -23.3147    0.0000 C   0  0  1  0  0  0
   37.0799  -21.2205    0.0000 O   0  0
   37.0799  -24.0128    0.0000 C   0  0  2  0  0  0
   34.6367  -24.0128    0.0000 O   0  0
   38.2666  -21.9186    0.0000 C   0  0
   38.2666  -23.3147    0.0000 C   0  0  1  0  0  0
   37.0799  -25.4089    0.0000 O   0  0
   39.4533  -24.0128    0.0000 O   0  0
   28.7491  -17.5483    0.0000 C   0  0
   29.9683  -18.2939    0.0000 C   0  0
   31.1980  -17.6248    0.0000 C   0  0
   31.2334  -16.2252    0.0000 C   0  0
   30.0142  -15.4796    0.0000 C   0  0
   28.7845  -16.1488    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  9  5  1  6
  6 10  1  0
  7 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  1  1
 16 19  1  0
 16 20  1  6
 17 21  1  6
 19 22  1  6
 20 23  1  0
 24 23  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  1
 26 29  1  0
 27 30  1  0
 27 31  1  6
 30 32  1  1
  6  7  2  0
 14 15  1  0
 17 19  1  0
 29 30  1  0
  1 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
M  END
> <Source_Id>
C04193

> <Synonyms>
Flavonol 3-O-D-xylosylgalactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-D-xylosylgalactoside

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c5ccccc5)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
2873

> <Molecular_Formula>
C26H28O12

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.15808

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
   25.8300  -18.6900    0.0000 C   0  0
   25.8300  -20.1600    0.0000 C   0  0
   27.0200  -17.9900    0.0000 C   0  0
   24.6400  -17.9900    0.0000 O   0  0
   24.6400  -20.8600    0.0000 C   0  0
   27.0200  -20.7900    0.0000 O   0  0
   27.0200  -16.5900    0.0000 C   0  0
   28.2800  -18.6900    0.0000 C   0  0
   23.3800  -18.6900    0.0000 C   0  0
   23.3800  -20.1600    0.0000 C   0  0
   24.6400  -22.1900    0.0000 O   0  0
   28.2800  -21.4900    0.0000 C   0  0  2  0  0  0
   28.2800  -15.8900    0.0000 C   0  0
   29.4700  -17.9900    0.0000 C   0  0
   22.1200  -17.9900    0.0000 C   0  0
   22.1200  -20.8600    0.0000 C   0  0
   29.4700  -20.7900    0.0000 O   0  0
   28.2800  -22.9600    0.0000 C   0  0  1  0  0  0
   29.4700  -16.5900    0.0000 C   0  0
   20.9300  -18.6900    0.0000 C   0  0
   20.9300  -20.1600    0.0000 C   0  0
   30.6600  -21.4900    0.0000 C   0  0  1  0  0  0
   29.4700  -23.5900    0.0000 C   0  0  2  0  0  0
   27.0200  -23.5900    0.0000 O   0  0
   30.6600  -22.9600    0.0000 C   0  0  2  0  0  0
   31.8500  -20.7900    0.0000 C   0  0
   29.4700  -24.9900    0.0000 O   0  0
   31.8500  -23.5900    0.0000 O   0  0
   32.9700  -21.7000    0.0000 O   0  0
   34.1600  -22.4000    0.0000 C   0  0  1  0  0  0
   34.1600  -23.8000    0.0000 C   0  0  1  0  0  0
   35.4200  -21.7000    0.0000 O   0  0
   35.4200  -24.5000    0.0000 C   0  0  1  0  0  0
   32.9700  -24.5000    0.0000 O   0  0
   36.6100  -22.4000    0.0000 C   0  0  2  0  0  0
   36.6100  -23.8000    0.0000 C   0  0  2  0  0  0
   35.4200  -25.9000    0.0000 O   0  0
   37.8000  -21.7000    0.0000 C   0  0
   37.8000  -24.5000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  6
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  6
 25 28  1  1
 26 29  1  0
 30 29  1  6
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 33 36  1  0
 33 37  1  1
 35 38  1  1
 36 39  1  6
  9 10  2  0
 14 19  1  0
 20 21  1  0
 23 25  1  0
 35 36  1  0
M  END
> <Source_Id>
C04194

> <Synonyms>
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]
 Flavonol 3-O-rutinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
2874

> <Molecular_Formula>
C27H30O12

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.17373

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   22.1783  -15.6365    0.0000 C   0  0
   19.8084  -15.6365    0.0000 C   0  0
   22.1783  -17.0024    0.0000 C   0  0
   23.3695  -14.9566    0.0000 C   0  0
   18.8478  -14.6761    0.0000 C   0  0
   19.8084  -17.0024    0.0000 C   0  0
   20.9933  -17.6946    0.0000 N   0  0
   23.3695  -17.7009    0.0000 C   0  0
   24.5421  -15.6365    0.0000 C   0  0
   17.5382  -15.0253    0.0000 C   0  0
   24.5421  -17.0024    0.0000 C   0  0
   17.1889  -16.3350    0.0000 O   0  0
   16.5778  -14.0647    0.0000 O   0  0
   16.0164  -17.0149    0.0000 C   0  0  2  0  0  0
   14.8313  -16.3350    0.0000 O   0  0
   16.0164  -18.3683    0.0000 C   0  0  1  0  0  0
   13.6526  -17.0149    0.0000 C   0  0  1  0  0  0
   14.8313  -19.0543    0.0000 C   0  0  2  0  0  0
   17.1889  -19.0543    0.0000 O   0  0
   13.6526  -18.3683    0.0000 C   0  0  2  0  0  0
   12.4864  -16.3350    0.0000 C   0  0
   14.8376  -20.4076    0.0000 O   0  0
   12.4864  -19.0543    0.0000 O   0  0
   11.4511  -17.2019    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
 21 24  1  0
  6  7  1  0
  9 11  1  0
 18 20  1  0
M  END
> <Source_Id>
C04197

> <Synonyms>
Indole-3-acetyl-beta-1-D-glucoside
 1-O-(Indol-3-yl)acetyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indole-3-acetyl-beta-1-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2875

> <Molecular_Formula>
C16H19NO7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.116154

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
   -0.7000    0.8483    0.0000 C   0  0
   -1.4138    0.4379    0.0000 C   0  0  1  0  0  0
   -0.0103    0.4448    0.0000 C   0  0
   -0.7276    1.7069    0.0000 C   0  0
   -1.4138   -0.3862    0.0000 C   0  0  2  0  0  0
   -2.1276    0.8517    0.0000 O   0  0
    0.7241    0.8621    0.0000 C   0  0
   -0.0103   -0.3897    0.0000 O   0  0
   -0.0103    2.1345    0.0000 C   0  0
   -1.4517    2.1034    0.0000 O   0  0
   -0.7000   -0.8000    0.0000 O   0  0
   -2.1276   -0.8000    0.0000 C   0  0  2  0  0  0
   -2.8414    0.4379    0.0000 C   0  0  1  0  0  0
    0.7241    1.7069    0.0000 C   0  0
    1.4586    0.4345    0.0000 C   0  0
   -0.6862   -1.6207    0.0000 C   0  0  2  0  0  0
   -2.8414   -0.3862    0.0000 C   0  0  1  0  0  0
   -2.1241   -1.6241    0.0000 O   0  0
   -3.5586    0.8517    0.0000 C   0  0
    1.4621    2.1310    0.0000 O   0  0
    2.1966    0.8552    0.0000 C   0  0
    1.4552   -0.4034    0.0000 O   0  0
   -1.3931   -2.0448    0.0000 O   0  0
    0.0345   -2.0207    0.0000 C   0  0  1  0  0  0
   -3.5586   -0.8000    0.0000 O   0  0
   -4.2724    0.4379    0.0000 O   0  0
    2.2000    1.7103    0.0000 C   0  0
   -1.3793   -2.8724    0.0000 C   0  0  1  0  0  0
    0.0517   -2.8483    0.0000 C   0  0  2  0  0  0
    0.7414   -1.6000    0.0000 O   0  0
    2.9207    2.1276    0.0000 C   0  0
   -0.6586   -3.2690    0.0000 C   0  0  2  0  0  0
   -2.0862   -3.2966    0.0000 C   0  0
    0.7724   -3.2448    0.0000 O   0  0
    2.9207    2.9621    0.0000 C   0  0
    3.6414    1.7138    0.0000 C   0  0
   -0.6448   -4.1000    0.0000 O   0  0
   -2.0724   -4.1207    0.0000 O   0  0
    3.6448    3.3828    0.0000 C   0  0
    4.3621    2.1241    0.0000 C   0  0
    4.3621    2.9586    0.0000 C   0  0
    5.0897    3.3724    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  6
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
 16 11  1  1
 12 17  1  0
 12 18  1  1
 13 19  1  1
 14 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  0
 17 25  1  6
 19 26  1  0
 20 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  6
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  1
 31 35  1  0
 31 36  2  0
 32 37  1  6
 33 38  1  0
 35 39  2  0
 36 40  1  0
 39 41  1  0
 41 42  1  0
  9 14  2  0
 13 17  1  0
 21 27  2  0
 29 32  1  0
 40 41  2  0
M  END
> <Source_Id>
C04199

> <Synonyms>
Isovitexin 2''-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isovitexin 2''-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4OC(=CC(=O)c4c3O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2876

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   18.1015  -16.3025    0.0000 C   0  0
   19.2838  -15.6133    0.0000 C   0  0
   18.1015  -17.6806    0.0000 C   0  0
   16.9066  -15.6133    0.0000 C   0  0
   20.3395  -16.5173    0.0000 C   0  0  1  0  0  0
   16.9066  -18.3760    0.0000 C   0  0
   15.7245  -16.3025    0.0000 C   0  0
   21.6355  -16.0559    0.0000 C   0  0
   20.3459  -17.9399    0.0000 N   0  0
   15.7245  -17.6742    0.0000 C   0  0
   22.7482  -16.8651    0.0000 O   0  0
   21.5972  -14.7345    0.0000 O   0  0
   14.5296  -18.3760    0.0000 O   0  0
   24.2718  -15.8978    0.0000 C   0  0
   13.1513  -18.3696    0.0000 S   0  0
   13.1577  -16.9914    0.0000 O   0  0
   11.7794  -18.3696    0.0000 O   0  0
   13.1451  -19.7415    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
  7 10  2  0
M  END
> <Source_Id>
C04201

> <Synonyms>
L-Tyrosine methyl ester 4-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Tyrosine methyl ester 4-sulfate

> <Canonical_Smiles>
COC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1

> <MMDid>
2877

> <Molecular_Formula>
C10H13NO6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.04636

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   19.0445  -17.2072    0.0000 C   0  0
   20.4345  -17.2072    0.0000 N   0  0
   18.3463  -18.4370    0.0000 C   0  0
   18.3463  -15.9967    0.0000 C   0  0
   21.1390  -18.4049    0.0000 C   0  0
   21.1262  -15.9967    0.0000 C   0  0
   16.9565  -18.3798    0.0000 C   0  0
   16.9309  -16.0158    0.0000 C   0  0
   16.2327  -17.2391    0.0000 C   0  0
   14.8427  -17.2519    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C04203
NN-DIMETHYL-14-PHENYLENEDIAMINE

> <Synonyms>
N,N-Dimethyl-1,4-phenylenediamine
 N,N-Dimethyl-p-phenylenediamine
 p-Amino-N,N-dimethylaniline
N,N-dimethyl-1,4-phenylenediamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N,N-Dimethyl-1,4-phenylenediamine

> <Canonical_Smiles>
CN(C)c1ccc(N)cc1

> <MMDid>
2878

> <Molecular_Formula>
C8H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.100048

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
    4.5629  -12.9637    0.0000 C   0  0
    5.2799  -13.3728    0.0000 C   0  0
    4.5629  -12.1487    0.0000 C   0  0
    3.8605  -13.3728    0.0000 C   0  0
    5.2799  -14.1982    0.0000 C   0  0
    5.9865  -12.9637    0.0000 O   0  0
    5.3951  -11.6974    0.0000 N   0  0
    3.8529  -11.7395    0.0000 O   0  0
    3.8605  -14.1982    0.0000 C   0  0
    4.5629  -14.6142    0.0000 C   0  0
    5.9900  -14.6039    0.0000 O   0  0
    5.4061  -10.8163    0.0000 C   0  0  1  0  0  0
    4.7383  -10.3546    0.0000 C   0  0
    6.1714  -10.5471    0.0000 C   0  0
    3.9654  -10.6383    0.0000 O   0  0
    6.8359  -11.0156    0.0000 O   0  0
    6.1714   -9.7391    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 12  7  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  9 10  2  0
M  END
> <Source_Id>
C04204

> <Synonyms>
N-(2,3-Dihydroxybenzoyl)-L-serine
 2,3-Dihydroxy-N-benzoyl-L-serine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2,3-Dihydroxybenzoyl)-L-serine

> <Canonical_Smiles>
OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O

> <MMDid>
2879

> <Molecular_Formula>
C10H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.058639

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0483   -0.4241    0.0000 C   0  0
    0.6897   -0.8034    0.0000 C   0  0
   -0.6069   -0.7931    0.0000 C   0  0
    0.0552    0.3276    0.0000 N   0  0
    0.6828   -1.5552    0.0000 C   0  0
   -0.6207   -1.5414    0.0000 C   0  0
    0.0517    1.0759    0.0000 C   0  0
    0.0276   -1.9207    0.0000 C   0  0
    1.3310   -1.9345    0.0000 Cl  0  0
   -0.5966    1.4483    0.0000 C   0  0
    0.7034    1.4483    0.0000 O   0  0
    0.0241   -2.6724    0.0000 Cl  0  0
   -0.5966    2.2000    0.0000 C   0  0
    0.0552    2.5724    0.0000 O   0  0
   -1.2483    2.5724    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C04205
N-34-DICHLOROPHENYLMALONATE

> <Synonyms>
N-(3,4-Dichlorophenyl)-malonamate
N-(3,4-dichlorophenyl)-malonamate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-(3,4-Dichlorophenyl)-malonamate

> <Canonical_Smiles>
OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1

> <MMDid>
2880

> <Molecular_Formula>
C9H7Cl2NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.98029942

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   16.0591  -16.9317    0.0000 C   0  0
   14.8525  -16.2430    0.0000 C   0  0
   17.6447  -16.1925    0.0000 N   0  0
   16.0591  -18.3215    0.0000 C   0  0
   13.6648  -16.9317    0.0000 C   0  0
   14.8525  -14.8659    0.0000 C   0  0
   18.8324  -15.5040    0.0000 C   0  0
   14.8525  -19.0228    0.0000 C   0  0
   13.6648  -18.3215    0.0000 C   0  0
   16.0402  -14.1836    0.0000 O   0  0
   13.6585  -14.1898    0.0000 O   0  0
   20.0202  -16.1925    0.0000 C   0  0
   18.8324  -14.1266    0.0000 O   0  0
   14.8525  -20.3935    0.0000 O   0  0
   20.0202  -17.5760    0.0000 C   0  0
   21.2141  -15.5040    0.0000 C   0  0
   21.2141  -18.2836    0.0000 C   0  0
   22.4207  -16.1925    0.0000 C   0  0
   22.4207  -17.5760    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  1  0
 12 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
  8  9  2  0
 18 19  2  0
M  END
> <Source_Id>
C04207
N-BENZOYL-4-HYDROXYANTHRANILATE

> <Synonyms>
N-Benzoyl-4-hydroxyanthranilate
N-benzoyl-4-hydroxyanthranilate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Benzoyl-4-hydroxyanthranilate

> <Canonical_Smiles>
OC(=O)c1ccc(O)cc1NC(=O)c2ccccc2

> <MMDid>
2881

> <Molecular_Formula>
C14H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.068809

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   20.9374  -20.2106    0.0000 C   0  0
   19.7293  -19.5212    0.0000 C   0  0
   22.5248  -19.4706    0.0000 N   0  0
   20.9374  -21.6020    0.0000 C   0  0
   18.5404  -20.2106    0.0000 C   0  0
   19.7293  -18.1487    0.0000 C   0  0
   23.7138  -18.7813    0.0000 C   0  0
   19.7293  -22.3040    0.0000 C   0  0
   18.5404  -21.6020    0.0000 C   0  0
   20.9183  -17.4595    0.0000 O   0  0
   18.5278  -17.4657    0.0000 O   0  0
   24.9027  -19.4706    0.0000 C   0  0
   23.7138  -17.4025    0.0000 O   0  0
   19.7230  -23.6763    0.0000 O   0  0
   24.9027  -20.8557    0.0000 C   0  0
   26.0981  -18.7813    0.0000 C   0  0
   18.5340  -24.3657    0.0000 C   0  0
   26.0981  -21.5640    0.0000 C   0  0
   27.2996  -19.4706    0.0000 C   0  0
   27.2996  -20.8557    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 18 20  1  0
  8  9  2  0
 19 20  2  0
M  END
> <Source_Id>
C04208
N-BENZOYL-4-METHOXYANTHRANILATE

> <Synonyms>
N-Benzoyl-4-methoxyanthranilate
N-benzoyl-4-methoxyanthranilate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Benzoyl-4-methoxyanthranilate

> <Canonical_Smiles>
COc1ccc(C(=O)O)c(NC(=O)c2ccccc2)c1

> <MMDid>
2882

> <Molecular_Formula>
C15H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.084459

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   19.9533  -16.7837    0.0000 C   0  0  2  0  0  0
   21.1251  -17.4631    0.0000 C   0  0
   18.7754  -17.4631    0.0000 C   0  0
   19.9533  -15.4250    0.0000 N   0  0
   21.1251  -18.8157    0.0000 O   0  0
   22.2969  -16.7837    0.0000 O   0  0
   17.2296  -16.7276    0.0000 N   0  0
   15.7586  -16.7276    0.0000 C   0  0
   15.0917  -17.9056    0.0000 C   0  0
   15.0669  -15.5558    0.0000 O   0  0
   13.7268  -17.9119    0.0000 O   0  0
   15.7774  -19.0774    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C04209

> <Synonyms>
N3-Oxalyl-L-2,3-diaminopropanoate
 L-alpha-Amino-beta-oxalylaminopropionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N3-Oxalyl-L-2,3-diaminopropanoate

> <Canonical_Smiles>
N[C@@H](CNC(=O)C(=O)O)C(=O)O

> <MMDid>
2883

> <Molecular_Formula>
C5H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.043323

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   12.5532  -17.5933    0.0000 O   0  0
   13.7657  -16.8933    0.0000 C   0  0
   14.9781  -17.5933    0.0000 C   0  0  2  0  0  0
   16.1905  -16.8933    0.0000 C   0  0
   17.4030  -17.5933    0.0000 C   0  0
   18.6154  -16.8933    0.0000 C   0  0
   19.8278  -17.5933    0.0000 N   0  0
   21.0403  -16.8933    0.0000 C   0  0  2  0  0  0
   22.2527  -17.5933    0.0000 C   0  0
   23.4652  -16.8933    0.0000 O   0  0
   13.7657  -15.4933    0.0000 O   0  0
   14.9781  -18.9933    0.0000 N   0  0
   21.0403  -15.4933    0.0000 C   0  0
   22.2527  -18.9933    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  2  0
  3 12  1  6
  8 13  1  1
  9 14  2  0
M  END
> <Source_Id>
C04210

> <Synonyms>
N5-(L-1-Carboxyethyl)-L-ornithine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N5-(L-1-Carboxyethyl)-L-ornithine

> <Canonical_Smiles>
C[C@H](NCCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
2884

> <Molecular_Formula>
C8H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.111008

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   13.4762  -14.4517    0.0000 C   0  0
   15.7940  -14.4517    0.0000 C   0  0
   13.4762  -15.7900    0.0000 C   0  0
   12.3203  -13.7885    0.0000 C   0  0
   15.7940  -15.7900    0.0000 C   0  0
   16.7307  -13.5147    0.0000 C   0  0
   14.6381  -16.4591    0.0000 N   0  0
   12.3203  -16.4653    0.0000 C   0  0
   11.1706  -14.4517    0.0000 C   0  0
   18.0022  -13.8616    0.0000 C   0  0
   11.1706  -15.7900    0.0000 C   0  0
   18.6045  -15.4371    0.0000 N   0  0
   19.1519  -13.2046    0.0000 O   0  0
   20.0888  -16.0820    0.0000 C   0  0
   20.4173  -17.3412    0.0000 C   0  0
   21.7313  -17.4568    0.0000 C   0  0
   22.0658  -18.7466    0.0000 C   0  0
   23.2947  -19.2150    0.0000 C   0  0  1  0  0  0
   23.6354  -20.4864    0.0000 C   0  0
   24.4566  -18.4788    0.0000 N   0  0
   24.8763  -20.9486    0.0000 O   0  0
   22.5647  -21.2286    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 19 21  1  0
 19 22  2  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C04211

> <Synonyms>
N(6)-[(Indol-3-yl)acetyl]-L-lysine
 N6-[(Indol-3-yl)acetyl]-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N(6)-[(Indol-3-yl)acetyl]-L-lysine

> <Canonical_Smiles>
N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
2885

> <Molecular_Formula>
C16H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.158292

$$$$

  SciTegic01210910582D

 44 43  0  0  0  0            999 V2000
   -0.5368   -5.8494    0.0000 C   0  0
   18.1147   -6.2341    0.0000 C   0  0
   18.8625   -5.8424    0.0000 C   0  0
   17.3668   -5.8424    0.0000 C   0  0
   19.6102   -6.2341    0.0000 C   0  0
   18.8625   -5.0549    0.0000 C   0  0
   15.1192   -6.2341    0.0000 C   0  0
   15.8670   -5.8424    0.0000 C   0  0
   14.3714   -5.8424    0.0000 C   0  0
   16.6190   -6.2341    0.0000 C   0  0
   15.8670   -5.0549    0.0000 C   0  0
   12.1197   -6.2341    0.0000 C   0  0
   12.8717   -5.8424    0.0000 C   0  0
   11.3677   -5.8424    0.0000 C   0  0
   13.6195   -6.2341    0.0000 C   0  0
   12.8717   -5.0549    0.0000 C   0  0
    9.1202   -6.2341    0.0000 C   0  0
    9.8721   -5.8424    0.0000 C   0  0
    8.3765   -5.8424    0.0000 C   0  0
   10.6199   -6.2341    0.0000 C   0  0
    9.8721   -5.0549    0.0000 C   0  0
    6.1248   -6.2341    0.0000 C   0  0
    6.8725   -5.8424    0.0000 C   0  0
    5.3770   -5.8424    0.0000 C   0  0
    7.6204   -6.2341    0.0000 C   0  0
    6.8725   -5.0549    0.0000 C   0  0
    3.1294   -6.2341    0.0000 C   0  0
    3.8772   -5.8424    0.0000 C   0  0
    2.3816   -5.8424    0.0000 C   0  0
    4.6292   -6.2341    0.0000 C   0  0
    3.8772   -5.0549    0.0000 C   0  0
    0.1745   -6.2326    0.0000 C   0  0
    0.9017   -5.8494    0.0000 C   0  0
    1.6246   -6.2326    0.0000 C   0  0
    0.9017   -5.0945    0.0000 C   0  0
   -1.1544   -6.2677    0.0000 O   0  0
   -2.0570   -6.2844    0.0000 P   0  0
   -2.8770   -6.2844    0.0000 O   0  0
   -2.0570   -5.4609    0.0000 O   0  0
   -2.0605   -7.1043    0.0000 O   0  0
   -3.6970   -6.2844    0.0000 P   0  0
   -4.5204   -6.2844    0.0000 O   0  0
   -3.6970   -5.4609    0.0000 O   0  0
   -3.7004   -7.1043    0.0000 O   0  0
 23 25  1  0
 23 26  1  0
 25 19  1  0
  2  4  1  0
 27 28  2  0
  3  5  1  0
 27 29  1  0
 28 30  1  0
  3  6  1  0
 28 31  1  0
 30 24  1  0
  7  8  2  0
  1 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 29  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10  4  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 15  9  1  0
  1 36  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 20 14  1  0
 22 23  2  0
 22 24  1  0
  2  3  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
M  END
> <Source_Id>
C04216

> <Synonyms>
all-trans-Heptaprenyl diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-Heptaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2886

> <Molecular_Formula>
C35H60O7P2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.381429

$$$$

  SciTegic01210910582D

 57 58  0  0  1  0            999 V2000
    9.6948   -7.0137    0.0000 C   0  0
   10.4092   -6.6012    0.0000 C   0  0
    8.9803   -6.6012    0.0000 C   0  0
    8.2658   -7.0137    0.0000 C   0  0
    7.5513   -6.6012    0.0000 C   0  0
    6.8369   -7.0137    0.0000 C   0  0
    6.1224   -6.6012    0.0000 C   0  0
    5.4079   -7.0137    0.0000 C   0  0
    4.6935   -6.6012    0.0000 C   0  0
    3.9790   -7.0137    0.0000 C   0  0
    3.2645   -6.6012    0.0000 C   0  0
    2.5500   -7.0137    0.0000 C   0  0
    1.8356   -6.6012    0.0000 C   0  0
    1.1211   -7.0137    0.0000 C   0  0
    0.4066   -6.6012    0.0000 C   0  0
   11.1237   -7.0137    0.0000 C   0  0
   13.4569   -5.6811    0.0000 C   0  0
   14.1714   -5.2686    0.0000 C   0  0
   14.8858   -5.6811    0.0000 C   0  0
   15.6003   -5.2686    0.0000 C   0  0
   16.3148   -5.6811    0.0000 C   0  0
   17.0293   -5.2686    0.0000 C   0  0
   17.7437   -5.6811    0.0000 C   0  0
   18.4582   -5.2686    0.0000 C   0  0
   19.1727   -5.6811    0.0000 C   0  0
   19.8871   -5.2686    0.0000 C   0  0
   20.6016   -5.6811    0.0000 C   0  0
   14.6755   -9.0530    0.0000 C   0  0  1  0  0  0
   15.3755   -8.6427    0.0000 O   0  0
   13.9577   -8.6461    0.0000 O   0  0
   14.6755   -9.8745    0.0000 C   0  0  1  0  0  0
   16.0866   -8.2350    0.0000 C   0  0  2  0  0  0
   13.2466   -9.0530    0.0000 C   0  0  1  0  0  0
   13.9577  -10.2992    0.0000 C   0  0  2  0  0  0
   15.4342  -10.2303    0.0000 O   0  0
   16.7977   -8.6565    0.0000 O   0  0
   16.0866   -7.4102    0.0000 C   0  0  2  0  0  0
   13.2466   -9.8745    0.0000 C   0  0  2  0  0  0
   12.5424   -8.6461    0.0000 C   0  0
   13.9542  -11.1138    0.0000 O   0  0
   17.5156   -8.2350    0.0000 C   0  0  2  0  0  0
   16.7977   -7.0033    0.0000 C   0  0  1  0  0  0
   15.3824   -7.0033    0.0000 O   0  0
   12.5355  -10.2855    0.0000 O   0  0
   12.5424   -7.8316    0.0000 O   0  0
   17.5156   -7.4102    0.0000 C   0  0  1  0  0  0
   18.2198   -8.6461    0.0000 C   0  0
   16.7943   -6.1853    0.0000 O   0  0
   12.5424   -7.0137    0.0000 C   0  0
   18.2198   -6.9999    0.0000 O   0  0
   18.9309   -8.2316    0.0000 O   0  0
   11.8314   -6.6026    0.0000 C   0  0
   13.2466   -6.6026    0.0000 O   0  0
   11.8417   -5.6880    0.0000 C   0  0
   11.1237   -7.8316    0.0000 O   0  0
   12.6113   -5.2432    0.0000 C   0  0
   21.3161   -5.2686    0.0000 C   0  0
  2 16  1  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 32 29  1  1
 30 33  1  0
 31 34  1  0
 31 35  1  6
 32 36  1  0
 32 37  1  0
 33 38  1  0
 33 39  1  1
 34 40  1  1
 36 41  1  0
 37 42  1  0
 37 43  1  1
 38 44  1  6
 39 45  1  0
 41 46  1  0
 41 47  1  6
 42 48  1  6
 45 49  1  0
 46 50  1  1
 47 51  1  0
 49 52  1  0
 49 53  2  0
 52 16  1  0
 52 54  1  0
 16 55  1  0
 54 56  1  0
 56 17  1  0
 34 38  1  0
 42 46  1  0
  7  8  1  0
 27 57  1  0
M  END
> <Source_Id>
C04218
LMFA01160001

> <Synonyms>
alpha,alpha'-Trehalose 6-mycolate
LMFA01160001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha,alpha'-Trehalose 6-mycolate

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2887

> <Molecular_Formula>
C44H82O13

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.575545

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   16.7829  -18.4462    0.0000 C   0  0  1  0  0  0
   15.6493  -17.6212    0.0000 O   0  0
   17.7339  -17.4700    0.0000 O   0  0
   16.3610  -19.7056    0.0000 C   0  0  2  0  0  0
   18.2692  -18.8114    0.0000 C   0  0
   14.5408  -18.4146    0.0000 C   0  0  1  0  0  0
   18.9243  -16.7834    0.0000 C   0  0
   14.9881  -19.7056    0.0000 C   0  0  1  0  0  0
   17.1734  -20.8331    0.0000 O   0  0
   18.9746  -20.0709    0.0000 O   0  0
   13.2309  -18.0053    0.0000 C   0  0
   20.1082  -17.4700    0.0000 C   0  0
   18.9243  -15.4169    0.0000 C   0  0
   14.1882  -20.8393    0.0000 O   0  0
   12.4060  -19.1073    0.0000 O   0  0
   21.2985  -16.7834    0.0000 C   0  0
   20.1082  -18.8429    0.0000 O   0  0
   17.7339  -14.7304    0.0000 O   0  0
   21.2985  -15.4169    0.0000 C   0  0
   22.4825  -17.4700    0.0000 O   0  0
   22.4825  -14.7304    0.0000 C   0  0
   21.2734  -13.6157    0.0000 O   0  0
   23.6666  -15.4169    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  0
  8 14  1  6
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  2  0
 16 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  6  8  1  0
M  END
> <Source_Id>
C04219

> <Synonyms>
alpha-D-Aldosyl beta-D-fructoside
 alpha-D-Aldosyl1 beta-D-fructoside
 alpha-D-Aldosyl2 beta-D-fructoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Aldosyl beta-D-fructoside

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C=O

> <MMDid>
2888

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   17.4147  -16.9061    0.0000 C   0  0
   17.4147  -18.3121    0.0000 C   0  0
   16.1884  -16.2062    0.0000 C   0  0
   18.6218  -16.1998    0.0000 C   0  0
   17.4082  -15.5062    0.0000 O   0  0
   16.1884  -19.0312    0.0000 C   0  0
   17.4082  -19.7119    0.0000 C   0  0
   18.6730  -18.7487    0.0000 C   0  0
   14.9813  -16.9061    0.0000 C   0  0
   16.1690  -14.7680    0.0000 C   0  0
   19.8287  -16.8996    0.0000 C   0  0
   14.9813  -18.3121    0.0000 C   0  0
   21.0424  -16.1933    0.0000 C   0  0
   13.7678  -19.0057    0.0000 O   0  0
   21.0359  -14.8000    0.0000 C   0  0
   22.2493  -16.8932    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
  9 12  1  0
M  END
> <Source_Id>
C04223

> <Synonyms>
(+/-)-6-Hydroxy-3-oxo-alpha-ionone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-6-Hydroxy-3-oxo-alpha-ionone

> <Canonical_Smiles>
CC(=O)\C=C\C1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
2889

> <Molecular_Formula>
C13H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.125595

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   18.0102  -17.2296    0.0000 C   0  0
   16.7997  -16.5343    0.0000 C   0  0
   19.2270  -16.5343    0.0000 C   0  0
   18.0102  -18.7732    0.0000 C   0  0
   15.5892  -17.2296    0.0000 C   0  0
   16.7997  -15.1305    0.0000 C   0  0
   20.4375  -17.2296    0.0000 C   0  0
   16.8697  -19.4685    0.0000 O   0  0
   19.2270  -19.4685    0.0000 O   0  0
   14.3787  -16.5278    0.0000 O   0  0
   15.5892  -18.6332    0.0000 O   0  0
   20.4310  -18.6332    0.0000 O   0  0
   21.6480  -16.5278    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  2  0
M  END
> <Source_Id>
C04225
HMDB06357

> <Synonyms>
(Z)-But-2-ene-1,2,3-tricarboxylate
 cis-2-Methylaconitate
cis-2-Methylaconitate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(Z)-But-2-ene-1,2,3-tricarboxylate

> <Canonical_Smiles>
C\C(=C(/CC(=O)O)\C(=O)O)\C(=O)O

> <MMDid>
2890

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.6048  -17.2176    0.0000 C   0  0
   19.8090  -16.5131    0.0000 C   0  0
   17.3815  -16.5196    0.0000 C   0  0
   18.6048  -18.6269    0.0000 C   0  0
   21.0132  -17.2113    0.0000 O   0  0
   19.7962  -15.1234    0.0000 O   0  0
   16.1773  -17.2176    0.0000 C   0  0
   17.3815  -19.3377    0.0000 N   0  0
   16.1773  -18.6269    0.0000 C   0  0
   14.9668  -19.3121    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  2  0
  8  9  1  0
M  END
> <Source_Id>
C04226

> <Synonyms>
6-oxo-1,4,5,6-tetrahydronicotinate
 1,4,5,6-Tetrahydro-6-oxonicotinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-oxo-1,4,5,6-tetrahydronicotinate

> <Canonical_Smiles>
OC(=O)C1=CNC(=O)CC1

> <MMDid>
2891

> <Molecular_Formula>
C6H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.042594

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.9790  -17.2265    0.0000 C   0  0
   17.9790  -18.6225    0.0000 C   0  0
   19.1947  -16.5228    0.0000 C   0  0
   16.7691  -16.5169    0.0000 C   0  0  2  0  0  0
   19.1947  -19.3205    0.0000 C   0  0
   20.3987  -17.2265    0.0000 C   0  0
   15.5535  -17.2265    0.0000 C   0  0
   16.7691  -15.1210    0.0000 O   0  0
   20.3987  -18.6225    0.0000 C   0  0
   14.3438  -16.5169    0.0000 N   0  0
   21.6200  -19.3205    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  6
  5  9  2  0
  7 10  1  0
  9 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C04227
HMDB04825

> <Synonyms>
1-(4-Hydroxyphenyl)-2-aminoethanol
 Octopamine
 p-Hydroxyphenylethanolamine
p-Octopamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-(4-Hydroxyphenyl)-2-aminoethanol

> <Canonical_Smiles>
NC[C@H](O)c1ccc(O)cc1

> <MMDid>
2892

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   14.4517  -17.5285    0.0000 C   0  0
   16.7950  -17.5285    0.0000 C   0  0
   14.4517  -18.8815    0.0000 C   0  0
   13.2770  -16.8580    0.0000 C   0  0
   16.7950  -18.8815    0.0000 C   0  0
   17.7423  -16.5812    0.0000 C   0  0
   15.6203  -19.5581    0.0000 N   0  0
   13.2770  -19.5643    0.0000 C   0  0
   12.1206  -17.5285    0.0000 C   0  0
   19.0338  -16.9256    0.0000 C   0  0
   12.1206  -18.8815    0.0000 C   0  0
   19.9749  -15.9785    0.0000 C   0  0
   21.2664  -16.3291    0.0000 O   0  0
   22.6072  -16.3229    0.0000 P   0  0
   23.9419  -16.3229    0.0000 O   0  0
   22.6011  -14.9882    0.0000 O   0  0
   22.6072  -17.6637    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C04229
DB03171

> <Synonyms>
1-(Indol-3-yl)propanol 3-phosphate
 Indole propanol phosphate
Indole-3-Propanol Phosphate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-(Indol-3-yl)propanol 3-phosphate

> <Canonical_Smiles>
OP(=O)(O)OCCCc1c[nH]c2ccccc12

> <MMDid>
2893

> <Molecular_Formula>
C11H14NO4P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.066046

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   -0.5103   -0.0448    0.0000 C   0  0
   -0.5103   -0.7966    0.0000 C   0  0
   -0.5103    0.7034    0.0000 C   0  0
    0.4931   -0.0310    0.0000 C   0  0
   -1.2586   -0.0448    0.0000 O   0  0
   -0.5103   -1.5448    0.0000 C   0  0
    0.2414   -0.7966    0.0000 O   0  0
    0.1379    1.0793    0.0000 O   0  0
    0.9483   -0.6310    0.0000 O   0  0
    1.0655    0.5379    0.0000 O   0  0
   -0.5103   -2.2966    0.0000 C   0  0
    0.2414   -1.5448    0.0000 O   0  0
    0.1345    1.8345    0.0000 P   0  0
    0.1379   -2.6724    0.0000 O   0  0
    0.1345    2.5828    0.0000 O   0  0
    0.8862    1.8379    0.0000 O   0  0
   -0.6138    1.8310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  6 11  1  0
  6 12  1  0
  8 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
M  END
> <Source_Id>
C04234
2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE

> <Synonyms>
2-Carboxy-D-arabinitol 1-phosphate
2-carboxy-D-arabinitol-1-phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Carboxy-D-arabinitol 1-phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)(COP(=O)(O)O)C(=O)O

> <MMDid>
2894

> <Molecular_Formula>
C6H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.024637

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   17.4338  -17.2151    0.0000 C   0  0  2  0  0  0
   18.6467  -16.5121    0.0000 C   0  0
   16.2210  -16.5121    0.0000 C   0  0
   17.4338  -18.6150    0.0000 C   0  0
   19.8658  -17.2151    0.0000 C   0  0
   18.6467  -15.1056    0.0000 O   0  0
   15.0018  -17.2151    0.0000 C   0  0
   16.2210  -15.1056    0.0000 C   0  0
   16.2146  -19.3117    0.0000 O   0  0
   18.6530  -19.3117    0.0000 O   0  0
   19.8514  -18.5700    0.0000 O   0  0
   21.0787  -16.5055    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
M  END
> <Source_Id>
C04236

> <Synonyms>
(2S)-2-Isopropyl-3-oxosuccinate
 3-Carboxy-4-methyl-2-oxopentanoate
 2-Oxo-4-methyl-3-carboxypentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-2-Isopropyl-3-oxosuccinate

> <Canonical_Smiles>
CC(C)[C@H](C(=O)O)C(=O)C(=O)O

> <MMDid>
2895

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   17.4032  -17.5729    0.0000 C   0  0
   18.6123  -16.8721    0.0000 C   0  0
   16.1943  -16.8721    0.0000 C   0  0
   17.4032  -18.9685    0.0000 C   0  0
   17.3969  -16.1647    0.0000 O   0  0
   19.8277  -17.5729    0.0000 C   0  0
   18.6123  -15.4700    0.0000 O   0  0
   14.9788  -17.5729    0.0000 C   0  0
   19.8277  -18.9685    0.0000 O   0  0
   21.0368  -16.8721    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C04237
LMFA01020278

> <Synonyms>
3-Hydroxy-3-methyl-2-oxopentanoic acid
 3-Hydroxy-3-methyl-2-oxopentanoate
LMFA01020278

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-3-methyl-2-oxopentanoic acid

> <Canonical_Smiles>
CCC(C)(O)C(=O)C(=O)O

> <MMDid>
2896

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   19.8836  -19.0225    0.0000 C   0  0  2  0  0  0
   20.9825  -17.1182    0.0000 N   0  0
   18.7783  -18.2358    0.0000 O   0  0
   19.4653  -20.3212    0.0000 C   0  0
   19.8086  -16.4250    0.0000 C   0  0
   22.1751  -16.4250    0.0000 C   0  0
   17.6857  -19.0225    0.0000 C   0  0  1  0  0  0
   18.0978  -20.3212    0.0000 C   0  0  1  0  0  0
   19.8086  -15.0514    0.0000 N   0  0
   18.6286  -17.0993    0.0000 O   0  0
   22.1751  -15.0514    0.0000 C   0  0
   16.3932  -18.5979    0.0000 C   0  0
   17.2924  -21.4202    0.0000 O   0  0
   20.9825  -14.3707    0.0000 C   0  0
   23.3490  -14.3707    0.0000 F   0  0
   15.3817  -19.5033    0.0000 O   0  0
   20.9825  -13.0159    0.0000 O   0  0
   14.0205  -19.5033    0.0000 P   0  0
   12.6655  -19.5033    0.0000 O   0  0
   14.0267  -18.1422    0.0000 O   0  0
   14.0205  -20.8583    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C04242

> <Synonyms>
5-Fluorodeoxyuridine monophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Fluorodeoxyuridine monophosphate

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=C(F)C(=O)NC2=O

> <MMDid>
2897

> <Molecular_Formula>
C9H12FN2O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0315332

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   16.7784  -18.6099    0.0000 C   0  0
   16.7784  -17.2066    0.0000 C   0  0
   18.0032  -19.3179    0.0000 N   0  0
   15.5602  -19.3179    0.0000 N   0  0
   17.9967  -16.4923    0.0000 N   0  0
   15.5602  -16.5113    0.0000 C   0  0
   19.2659  -18.7182    0.0000 C   0  0
   14.3610  -18.6099    0.0000 C   0  0
   19.2214  -17.1939    0.0000 C   0  0
   14.3610  -17.2066    0.0000 N   0  0
   15.5602  -15.1271    0.0000 O   0  0
   13.1555  -19.2987    0.0000 N   0  0
   20.4206  -16.4985    0.0000 C   0  0
   21.6196  -17.1939    0.0000 C   0  0
   20.4269  -15.1144    0.0000 O   0  0
   22.8253  -16.4985    0.0000 C   0  0
   21.6196  -18.5780    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C04244

> <Synonyms>
6-Lactoyl-5,6,7,8-tetrahydropterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Lactoyl-5,6,7,8-tetrahydropterin

> <Canonical_Smiles>
CC(O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N

> <MMDid>
2898

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210910582D

 49 49  0  0  0  0            999 V2000
   -3.6655   -1.6483    0.0000 C   0  0
   -4.0793   -2.3759    0.0000 C   0  0
   -2.8172   -1.8414    0.0000 C   0  0
   -4.0621   -0.9207    0.0000 C   0  0
   -3.5655   -2.9793    0.0000 N   0  0
   -4.9172   -2.3621    0.0000 C   0  0
   -2.8000   -2.6586    0.0000 C   0  0
   -2.2345   -1.3000    0.0000 C   0  0
   -4.9034   -0.9069    0.0000 C   0  0
   -5.3345   -1.6345    0.0000 C   0  0
   -1.5207   -1.7103    0.0000 C   0  0
   -0.8069   -1.3000    0.0000 C   0  0
   -1.5207   -2.5414    0.0000 N   0  0
   -0.0931   -1.7207    0.0000 O   0  0
   -0.8069   -0.4966    0.0000 O   0  0
   -3.1828    2.0517    0.0000 C   0  0
   -3.1828    1.2241    0.0000 C   0  0
   -3.9000    2.4621    0.0000 C   0  0
   -2.4724    2.4621    0.0000 C   0  0
   -3.9000    0.8069    0.0000 C   0  0
   -4.6069    2.0517    0.0000 C   0  0
   -1.8414    1.9207    0.0000 C   0  0
   -4.6069    1.2276    0.0000 C   0  0
   -1.0655    2.1966    0.0000 C   0  0
   -1.8379    1.0655    0.0000 N   0  0
   -5.3241    0.8069    0.0000 O   0  0
   -0.3931    1.7103    0.0000 O   0  0
   -1.0414    2.9897    0.0000 O   0  0
    3.1241    2.0069    0.0000 C   0  0
    3.1241    1.1724    0.0000 C   0  0
    2.4069    2.4241    0.0000 C   0  0
    3.8379    2.4241    0.0000 C   0  0
    2.4069    0.7552    0.0000 C   0  0
    1.6793    2.0069    0.0000 C   0  0
    4.4828    1.8793    0.0000 C   0  0
    1.6793    1.1724    0.0000 C   0  0
    5.2690    2.1552    0.0000 C   0  0
    4.4828    1.0517    0.0000 N   0  0
    5.9448    1.6724    0.0000 O   0  0
    5.2828    2.9103    0.0000 O   0  0
    3.6793   -1.7000    0.0000 C   0  0
    4.4069   -2.1207    0.0000 C   0  0
    2.9552   -2.1207    0.0000 C   0  0
    5.1379   -1.7000    0.0000 C   0  0
    4.4069   -2.9552    0.0000 N   0  0
    2.1931   -1.7724    0.0000 C   0  0
    2.9655   -2.8586    0.0000 C   0  0
    5.8621   -2.1207    0.0000 O   0  0
    5.1379   -0.8655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  2  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  2  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 35 37  1  0
 35 38  1  0
 37 39  1  0
 37 40  2  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  2  0
  5  7  1  0
  9 10  1  0
 21 23  2  0
 34 36  2  0
M  END
> <Source_Id>
C04245

> <Synonyms>
Amino acid(Tyr-, Trp-, Phe-, Leu-)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amino acid(Tyr-, Trp-, Phe-, Leu-)

> <Canonical_Smiles>
CC(C)CC(N)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc2ccc(O)cc2)C(=O)O.NC(Cc3c[nH]c4ccccc34)C(=O)O

> <MMDid>
2899

> <Molecular_Formula>
C35H47N5O9

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.33738

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   19.7395  -17.4658    0.0000 C   0  0  2  0  0  0
   18.5352  -18.1568    0.0000 C   0  0  2  0  0  0
   19.7395  -16.0840    0.0000 C   0  0  1  0  0  0
   21.3558  -18.1884    0.0000 N   0  0
   17.3435  -17.4658    0.0000 C   0  0  2  0  0  0
   18.5352  -19.5323    0.0000 O   0  0
   18.5352  -15.3932    0.0000 O   0  0
   20.9376  -15.3932    0.0000 O   0  0
   22.5476  -17.4976    0.0000 C   0  0
   17.3435  -16.0840    0.0000 C   0  0  2  0  0  0
   16.1580  -18.1568    0.0000 O   0  0
   23.7393  -18.1884    0.0000 C   0  0
   22.5413  -16.1158    0.0000 O   0  0
   16.1580  -15.3994    0.0000 C   0  0
   15.1058  -16.2869    0.0000 O   0  0
   13.7177  -16.2805    0.0000 S   0  0
   13.7177  -14.9049    0.0000 O   0  0
   12.3422  -16.2805    0.0000 O   0  0
   13.7113  -17.6623    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C04255

> <Synonyms>
N-Acetyl-D-galactosamine 6-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-galactosamine 6-sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O

> <MMDid>
2900

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   18.3585  -18.6478    0.0000 C   0  0  1  0  0  0
   18.3585  -17.2653    0.0000 C   0  0
   17.1535  -19.3392    0.0000 C   0  0  2  0  0  0
   19.9757  -19.3645    0.0000 N   0  0
   17.1535  -16.5742    0.0000 O   0  0
   19.5509  -16.5742    0.0000 O   0  0
   15.9549  -18.6478    0.0000 C   0  0  1  0  0  0
   17.1535  -20.7154    0.0000 O   0  0
   21.1680  -18.6732    0.0000 C   0  0
   15.9549  -17.2653    0.0000 C   0  0  1  0  0  0
   19.5509  -15.1915    0.0000 P   0  0
   14.7753  -19.3392    0.0000 O   0  0
   22.3604  -19.3645    0.0000 C   0  0
   21.1616  -17.2971    0.0000 O   0  0
   14.7753  -16.5742    0.0000 C   0  0
   19.5509  -13.8152    0.0000 O   0  0
   20.9334  -15.1915    0.0000 O   0  0
   18.1746  -15.1915    0.0000 O   0  0
   13.7226  -17.4684    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  2  0
 10 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  2  0
 15 19  1  0
  7 10  1  0
M  END
> <Source_Id>
C04256
HMDB01367

> <Synonyms>
N-Acetyl-D-glucosamine 1-phosphate
N-Acetyl-glucosamine 1-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 1-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(=O)(O)O

> <MMDid>
2901

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   20.2839  -17.1115    0.0000 C   0  0  1  0  0  0
   19.0768  -17.7976    0.0000 C   0  0  2  0  0  0
   20.2839  -15.7202    0.0000 C   0  0  2  0  0  0
   21.8657  -17.7976    0.0000 N   0  0
   17.8761  -17.1115    0.0000 C   0  0  1  0  0  0
   19.0768  -19.1762    0.0000 O   0  0
   19.0768  -15.0341    0.0000 O   0  0
   21.4783  -15.0341    0.0000 O   0  0
   21.8657  -19.3225    0.0000 C   0  0
   17.8761  -15.7202    0.0000 C   0  0  2  0  0  0
   16.6944  -17.7976    0.0000 O   0  0
   23.0664  -20.0023    0.0000 C   0  0
   20.6715  -20.0088    0.0000 O   0  0
   16.6944  -15.0341    0.0000 C   0  0
   15.6399  -15.9236    0.0000 O   0  0
   14.2485  -15.9236    0.0000 P   0  0
   12.8636  -15.9236    0.0000 O   0  0
   14.2485  -14.5385    0.0000 O   0  0
   14.2423  -17.3022    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C04257
HMDB01121

> <Synonyms>
N-Acetyl-D-mannosamine 6-phosphate
 N-Acetylmannosamine 6-phosphate
N-Acetyl-D-mannosamine 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-mannosamine 6-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
2902

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   16.4440  -14.1884    0.0000 C   0  0
   15.7405  -13.7849    0.0000 C   0  0
   16.4440  -14.9263    0.0000 C   0  0
   17.7267  -14.1884    0.0000 N   0  0
   15.0336  -14.1884    0.0000 C   0  0  1  0  0  0
   17.0819  -15.2953    0.0000 N   0  0
   17.7267  -14.9263    0.0000 C   0  0
   14.3336  -13.7849    0.0000 C   0  0
   15.0336  -15.0022    0.0000 N   0  0
   13.6267  -14.1884    0.0000 O   0  0
   14.3336  -12.9677    0.0000 O   0  0
   14.3191  -15.4147    0.0000 C   0  0
   15.7480  -15.4147    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
  1  2  1  0
  9 13  1  0
M  END
> <Source_Id>
C04259

> <Synonyms>
Nalpha,Nalpha-Dimethyl-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nalpha,Nalpha-Dimethyl-L-histidine

> <Canonical_Smiles>
CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
2903

> <Molecular_Formula>
C8H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.100777

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   20.4204  -16.5319    0.0000 C   0  0
   21.6258  -17.2308    0.0000 C   0  0
   19.2087  -17.2308    0.0000 C   0  0
   20.4204  -15.1405    0.0000 O   0  0
   21.6195  -18.7684    0.0000 O   0  0
   22.8312  -16.5319    0.0000 O   0  0
   18.0033  -16.5384    0.0000 S   0  0
   16.8044  -17.2499    0.0000 C   0  0
   15.5927  -16.5575    0.0000 C   0  0
   16.8236  -18.6541    0.0000 C   0  0
   14.3745  -17.2756    0.0000 C   0  0
   15.6118  -19.3722    0.0000 C   0  0
   14.3745  -18.6797    0.0000 C   0  0
   13.1691  -19.3850    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C04264
S-4-BROMOPHENYL-MERCAPTOPYRUVATE

> <Synonyms>
S-(4-Bromophenyl)-mercaptopyruvate
S-(4-bromophenyl)-mercaptopyruvate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
S-(4-Bromophenyl)-mercaptopyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CSc1ccc(Br)cc1

> <MMDid>
2904

> <Molecular_Formula>
C9H7BrO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.9299286

$$$$

  SciTegic01210910582D

 40 41  0  0  1  0            999 V2000
   20.4055  -18.6112    0.0000 C   0  0  1  0  0  0
   21.6130  -17.9048    0.0000 O   0  0
   19.1789  -17.9111    0.0000 O   0  0
   20.4055  -20.0241    0.0000 C   0  0  1  0  0  0
   22.8268  -17.2112    0.0000 C   0  0  2  0  0  0
   17.9714  -18.6112    0.0000 C   0  0  1  0  0  0
   19.1789  -20.7371    0.0000 C   0  0  2  0  0  0
   21.6130  -20.7177    0.0000 O   0  0
   24.0342  -17.9305    0.0000 O   0  0
   22.8268  -15.7981    0.0000 C   0  0  2  0  0  0
   17.9714  -20.0241    0.0000 C   0  0  2  0  0  0
   16.7576  -17.9111    0.0000 C   0  0
   19.1724  -22.1306    0.0000 O   0  0
   25.2609  -17.2112    0.0000 C   0  0  2  0  0  0
   24.0342  -15.1045    0.0000 C   0  0  1  0  0  0
   21.6193  -15.1045    0.0000 O   0  0
   16.7576  -20.7177    0.0000 O   0  0
   16.7639  -16.5239    0.0000 O   0  0
   25.2609  -15.7981    0.0000 C   0  0  1  0  0  0
   26.4747  -17.9111    0.0000 C   0  0
   24.0342  -13.7044    0.0000 O   0  0
   16.7639  -15.1239    0.0000 C   0  0
   26.4684  -15.0982    0.0000 O   0  0
   27.6822  -17.2112    0.0000 O   0  0
   15.5565  -14.4301    0.0000 C   0  0
   17.9714  -14.4237    0.0000 O   0  0
   14.3492  -15.1239    0.0000 C   0  0
   13.1352  -14.4301    0.0000 C   0  0
   11.9279  -15.1239    0.0000 C   0  0
   10.7205  -14.4301    0.0000 C   0  0
    9.5067  -15.1239    0.0000 C   0  0
    8.2992  -14.4301    0.0000 C   0  0
    8.2992  -13.0300    0.0000 C   0  0
    9.5067  -12.3301    0.0000 C   0  0
   10.7205  -13.0300    0.0000 C   0  0
   11.9279  -12.3301    0.0000 C   0  0
   13.1352  -13.0300    0.0000 C   0  0
   14.3492  -12.3301    0.0000 C   0  0
   15.5565  -13.0300    0.0000 C   0  0
   16.7639  -12.3301    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 10 16  1  1
 11 17  1  6
 12 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  6
 18 22  1  0
 19 23  1  1
 20 24  1  0
 22 25  1  0
 22 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 11  1  0
 15 19  1  0
M  END
> <Source_Id>
C04265

> <Synonyms>
alpha,alpha'-Trehalose 6-palmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,alpha'-Trehalose 6-palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2905

> <Molecular_Formula>
C28H52O12

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.34588

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   24.1826  -18.8173    0.0000 C   0  0  2  0  0  0
   24.8963  -17.1585    0.0000 N   0  0
   23.1411  -18.0844    0.0000 O   0  0
   23.7776  -20.0387    0.0000 C   0  0
   25.9892  -16.5028    0.0000 C   0  0
   23.7648  -16.5028    0.0000 C   0  0
   22.1060  -18.8173    0.0000 C   0  0  1  0  0  0
   22.5111  -20.0387    0.0000 C   0  0  1  0  0  0
   25.9892  -15.2169    0.0000 N   0  0
   27.1014  -17.1522    0.0000 O   0  0
   23.7648  -15.2169    0.0000 C   0  0
   21.3153  -17.6407    0.0000 C   0  0
   21.8425  -21.1510    0.0000 O   0  0
   24.8898  -14.5740    0.0000 C   0  0
   22.6461  -14.5740    0.0000 C   0  0
   19.9652  -16.9271    0.0000 O   0  0
   24.8898  -13.3010    0.0000 O   0  0
   18.4479  -16.9271    0.0000 P   0  0
   16.9241  -16.9271    0.0000 O   0  0
   18.5051  -15.4033    0.0000 O   0  0
   18.5051  -18.4508    0.0000 O   0  0
   15.3940  -16.9271    0.0000 P   0  0
   13.8767  -16.9271    0.0000 O   0  0
   15.3876  -15.4033    0.0000 O   0  0
   15.3876  -18.4508    0.0000 O   0  0
   12.6488  -17.6472    0.0000 C   0  0  1  0  0  0
   12.6488  -19.0679    0.0000 C   0  0  1  0  0  0
   11.4272  -16.9335    0.0000 O   0  0
   11.4272  -19.7753    0.0000 C   0  0  2  0  0  0
   13.8767  -19.7753    0.0000 O   0  0
   10.1929  -17.6472    0.0000 C   0  0  1  0  0  0
   10.1929  -19.0679    0.0000 C   0  0
   11.4080  -21.1960    0.0000 O   0  0
    8.9650  -16.9335    0.0000 C   0  0
    8.9650  -19.7687    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C04268

> <Synonyms>
dTDP-4-amino-4,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-amino-4,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1N

> <MMDid>
2906

> <Molecular_Formula>
C16H27N3O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.096831

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    3.2247   -6.1081    0.0000 C   0  0  2  0  0  0
    3.9400   -5.7073    0.0000 C   0  0  2  0  0  0
    2.5122   -5.7004    0.0000 C   0  0
    3.3867   -6.9171    0.0000 O   0  0
    4.5483   -6.2639    0.0000 C   0  0
    3.9434   -4.8810    0.0000 C   0  0
    2.5156   -4.8699    0.0000 C   0  0
    1.8031   -6.1081    0.0000 C   0  0
    4.2096   -7.0068    0.0000 C   0  0
    5.3677   -6.1805    0.0000 C   0  0
    3.2350   -4.4624    0.0000 O   0  0
    1.8031   -4.4589    0.0000 C   0  0
    1.0879   -5.7004    0.0000 C   0  0
    4.6904   -7.6814    0.0000 C   0  0
    5.8449   -6.8482    0.0000 C   0  0
    1.0879   -4.8699    0.0000 C   0  0
    5.5098   -7.5978    0.0000 C   0  0
    0.3720   -4.4589    0.0000 O   0  0
    5.9905   -8.2690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C04271

> <Synonyms>
(6aR,11aR)-3,9-Dihydroxypterocarpan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6aR,11aR)-3,9-Dihydroxypterocarpan

> <Canonical_Smiles>
Oc1ccc2[C@@H]3Oc4cc(O)ccc4[C@@H]3COc2c1

> <MMDid>
2907

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   18.2185  -17.6678    0.0000 C   0  0  2  0  0  0
   16.6701  -16.8344    0.0000 C   0  0
   19.3875  -16.9899    0.0000 C   0  0
   18.2185  -19.0233    0.0000 O   0  0
   15.4949  -17.5123    0.0000 C   0  0
   16.6701  -15.4850    0.0000 C   0  0
   16.6826  -18.1590    0.0000 O   0  0
   20.5566  -17.6739    0.0000 O   0  0
   19.3812  -15.6405    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
M  END
> <Source_Id>
C04272

> <Synonyms>
(R)-2,3-Dihydroxy-3-methylbutanoate
 (R)-2,3-Dihydroxy-isovalerate
 (R)-2,3-Dihydroxy-isovaleric acid
 (2R)-2,3-Dihydroxy-3-methylbutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2,3-Dihydroxy-3-methylbutanoate

> <Canonical_Smiles>
CC(C)(O)[C@@H](O)C(=O)O

> <MMDid>
2908

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   16.7867  -16.2048    0.0000 C   0  0  2  0  0  0
   18.6874  -15.3831    0.0000 O   0  0
   15.6217  -15.5424    0.0000 O   0  0
   16.7867  -17.5537    0.0000 C   0  0  1  0  0  0
   20.4412  -16.2905    0.0000 C   0  0  1  0  0  0
   14.4628  -16.2048    0.0000 C   0  0  1  0  0  0
   15.6217  -18.2404    0.0000 C   0  0  2  0  0  0
   17.9455  -18.2219    0.0000 O   0  0
   20.4412  -17.6211    0.0000 C   0  0
   21.5938  -15.6160    0.0000 C   0  0
   14.4628  -17.5537    0.0000 C   0  0  2  0  0  0
   13.3100  -15.5424    0.0000 C   0  0
   15.6156  -19.5710    0.0000 O   0  0
   19.2884  -18.2895    0.0000 C   0  0
   21.6123  -18.2895    0.0000 C   0  0
   22.7466  -14.9478    0.0000 N   0  0
   13.3040  -18.2159    0.0000 O   0  0
   13.3100  -14.2058    0.0000 O   0  0
   19.2884  -19.6384    0.0000 C   0  0
   21.6123  -19.6384    0.0000 C   0  0
   20.4412  -20.3191    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  2  0
  9 15  1  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  1  0
 15 20  2  0
 19 21  2  0
  7 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C04273

> <Synonyms>
(S)-Mandelonitrile beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Mandelonitrile beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2909

> <Molecular_Formula>
C14H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.105589

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   18.5523  -19.1244    0.0000 C   0  0
   17.3166  -18.3986    0.0000 C   0  0
   19.8010  -18.3986    0.0000 C   0  0
   18.5457  -20.5431    0.0000 N   0  3
   17.3166  -16.9604    0.0000 C   0  0
   19.8010  -16.9604    0.0000 C   0  0
   20.0560  -21.6283    0.0000 O   0  0
   16.8720  -21.6506    0.0000 O   0  5
   18.5523  -16.2477    0.0000 C   0  0
   17.5913  -15.1953    0.0000 O   0  0
   17.9900  -14.2081    0.0000 C   0  0
   16.9636  -13.9336    0.0000 C   0  0
   16.6105  -12.8810    0.0000 C   0  0
   15.8979  -14.1165    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  6  9  1  0
 13 14  1  0
M  CHG  2   4   1   8  -1
M  END
> <Source_Id>
C04274

> <Synonyms>
1,2-Epoxy-3-(p-Nitrophenoxy)propane
 EPNP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Epoxy-3-(p-Nitrophenoxy)propane

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(OCC2CO2)cc1

> <MMDid>
2910

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910582D

 42 44  0  0  1  0            999 V2000
   -1.1138    0.0103    0.0000 C   0  0  1  0  0  0
   -1.1138    0.7690    0.0000 C   0  0  1  0  0  0
   -1.7724   -0.3724    0.0000 C   0  0  2  0  0  0
   -0.4655   -0.3621    0.0000 O   0  0
   -1.7724    1.1448    0.0000 O   0  0
   -0.4655    1.1483    0.0000 O   0  0
   -2.4207    0.0103    0.0000 C   0  0  1  0  0  0
   -1.7724   -1.1241    0.0000 O   0  0
    0.1862   -0.7345    0.0000 C   0  0
   -2.4207    0.7690    0.0000 C   0  0  1  0  0  0
   -0.4690    1.8966    0.0000 C   0  0
   -3.0724   -0.3621    0.0000 O   0  0
    0.1862   -1.4828    0.0000 C   0  0
    0.8345   -0.3586    0.0000 O   0  0
   -3.0690    1.1448    0.0000 C   0  0
    0.1828    2.2724    0.0000 C   0  0
   -1.1138    2.2759    0.0000 O   0  0
   -0.4621   -1.8621    0.0000 C   0  0
   -3.0690    1.8931    0.0000 O   0  0
    0.8310    1.8966    0.0000 C   0  0
   -0.4586   -2.6103    0.0000 C   0  0
    1.4828    2.2724    0.0000 C   0  0
   -1.1069   -2.9862    0.0000 C   0  0
    0.2000   -2.9862    0.0000 C   0  0
    2.1310    1.8931    0.0000 C   0  0
    1.4793    3.0276    0.0000 C   0  0
   -1.1069   -3.7448    0.0000 C   0  0
    0.2000   -3.7448    0.0000 C   0  0
    2.7862    2.2690    0.0000 C   0  0
    2.1379    3.4034    0.0000 C   0  0
   -0.4586   -4.1276    0.0000 C   0  0
   -1.7586   -4.1172    0.0000 O   0  0
    0.8483   -4.1172    0.0000 O   0  0
    2.7966    3.0241    0.0000 C   0  0
    3.4345    1.8897    0.0000 O   0  0
    2.1379    4.1552    0.0000 O   0  0
   -0.4621   -4.8759    0.0000 O   0  0
   -2.4069   -3.7379    0.0000 C   0  0
    1.4966   -3.7414    0.0000 C   0  0
    3.4483    3.3966    0.0000 O   0  0
    4.0483    2.3517    0.0000 C   0  0
    1.4897    4.5310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  2  0
 10 15  1  1
 11 16  1  0
 11 17  2  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  2  0
 27 31  2  0
 27 32  1  0
 28 33  1  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
  7 10  1  0
 28 31  1  0
 30 34  1  0
M  END
> <Source_Id>
C04275

> <Synonyms>
1,2-Bis-O-sinapoyl-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Bis-O-sinapoyl-beta-D-glucoside

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c3cc(OC)c(O)c(OC)c3)cc(OC)c1O

> <MMDid>
2911

> <Molecular_Formula>
C28H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.17921

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   19.2384  -16.2097    0.0000 C   0  0
   20.6218  -16.0167    0.0000 C   0  0
   18.6657  -14.9228    0.0000 N   0  0
   18.5627  -17.4324    0.0000 O   0  0
   21.3876  -17.2200    0.0000 C   0  0
   17.2628  -14.9357    0.0000 C   0  0
   20.6475  -18.3975    0.0000 C   0  0
   16.7158  -16.2226    0.0000 C   0  0
   19.2642  -18.2109    0.0000 C   0  0
   15.3454  -16.0554    0.0000 C   0  0
   18.7107  -19.5043    0.0000 C   0  0
   14.6053  -17.2392    0.0000 C   0  0
   17.3079  -19.5108    0.0000 N   0  0
   15.3646  -18.4233    0.0000 C   0  0
   16.7352  -18.2238    0.0000 C   0  0
   17.4110  -17.0013    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 14 15  1  0
M  END
> <Source_Id>
C04277
18-DIAZACYCLOTETRADECANE-29-DIONE
CPD-3921

> <Synonyms>
1,8-Diazacyclotetradecane-2,9-dione
1,8-diazacyclotetradecane-2,9-dione
6-aminohexanoate cyclic dimer

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,8-Diazacyclotetradecane-2,9-dione

> <Canonical_Smiles>
O=C1CCCCCNC(=O)CCCCCN1

> <MMDid>
2912

> <Molecular_Formula>
C12H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.168128

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   18.2362  -16.8811    0.0000 C   0  0  1  0  0  0
   19.4115  -16.1998    0.0000 C   0  0  1  0  0  0
   18.2362  -18.2564    0.0000 C   0  0  2  0  0  0
   16.2608  -16.4685    0.0000 N   0  0
   20.6055  -16.8811    0.0000 C   0  0  2  0  0  0
   19.4115  -14.8432    0.0000 O   0  0
   19.4115  -18.9504    0.0000 C   0  0  1  0  0  0
   17.0547  -18.9317    0.0000 O   0  0
   15.3855  -15.5359    0.0000 C   0  0
   20.6055  -18.2564    0.0000 C   0  0  1  0  0  0
   21.7808  -16.1998    0.0000 O   0  0
   19.4115  -20.3132    0.0000 O   0  0
   15.3917  -14.1730    0.0000 N   0  0
   14.2040  -16.2111    0.0000 N   0  0
   21.7870  -18.9317    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  6
  7 10  1  0
M  END
> <Source_Id>
C04280

> <Synonyms>
1-Guanidino-1-deoxy-scyllo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Guanidino-1-deoxy-scyllo-inositol

> <Canonical_Smiles>
NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2913

> <Molecular_Formula>
C7H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.101172

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.5894  -17.1172    0.0000 C   0  0
   17.5894  -18.4100    0.0000 C   0  0
   18.7034  -16.4619    0.0000 N   0  0
   16.4635  -16.4739    0.0000 C   0  0
   19.8234  -18.4100    0.0000 C   0  0
   19.8234  -17.1172    0.0000 C   0  0
   16.4635  -15.1752    0.0000 O   0  0
   15.3435  -17.1292    0.0000 O   0  0
   20.7408  -19.3274    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5  6  1  0
M  END
> <Source_Id>
C04281
HMDB01369
C04281
M_1p3h5c_m

> <Synonyms>
L-1-Pyrroline-3-hydroxy-5-carboxylate
 3-Hydroxy-L-1-pyrroline-5-carboxylate
 (3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate
Pyrroline hydroxycarboxylic acid
L-1-Pyrroline-3-hydroxy-5-carboxylate
L-1-Pyrroline-3-hydroxy-5-carboxylate

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-1-Pyrroline-3-hydroxy-5-carboxylate

> <Canonical_Smiles>
OC1CC(N=C1)C(=O)O

> <MMDid>
2914

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.4607  -17.1172    0.0000 C   0  0
   18.4607  -18.4103    0.0000 C   0  0
   17.3404  -16.4617    0.0000 N   0  0
   19.5869  -16.4676    0.0000 C   0  0
   16.2262  -18.4103    0.0000 C   0  0
   16.2262  -17.1172    0.0000 C   0  0
   20.7072  -17.1231    0.0000 O   0  0
   19.5869  -15.1747    0.0000 O   0  0
   15.3086  -19.3279    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5  6  1  0
M  END
> <Source_Id>
C04282
HMDB02234
C04282

> <Synonyms>
1-Pyrroline-4-hydroxy-2-carboxylate
1-Pyrroline-4-hydroxy-2-carboxylate
1-Pyrroline-4-hydroxy-2-carboxylate

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-Pyrroline-4-hydroxy-2-carboxylate

> <Canonical_Smiles>
OC1CN=C(C1)C(=O)O

> <MMDid>
2915

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -1.6586    0.1828    0.0000 C   0  0
   -1.6621   -0.6448    0.0000 C   0  0
   -0.9379    0.5966    0.0000 N   0  3
   -2.3759    0.6000    0.0000 C   0  0
   -0.9448   -1.0621    0.0000 C   0  0
   -2.3759   -1.0586    0.0000 C   0  0
   -0.2207    0.1759    0.0000 C   0  0
   -0.9345    1.4207    0.0000 O   0  5
   -3.0931    0.1828    0.0000 C   0  0
   -0.2241   -0.6517    0.0000 C   0  0
   -0.9483   -1.8862    0.0000 O   0  0
   -3.0931   -0.6448    0.0000 C   0  0
    0.4966    0.5862    0.0000 C   0  0
    1.2069    0.1690    0.0000 C   0  0
    1.9241    0.5793    0.0000 C   0  0
    2.6379    0.1621    0.0000 C   0  0
    3.3552    0.5724    0.0000 C   0  0
    4.0655    0.1552    0.0000 C   0  0
    4.7828    0.5655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7 10  1  0
  9 12  1  0
M  CHG  2   3   1   8  -1
M  END
> <Source_Id>
C04284

> <Synonyms>
2-Heptyl-4-hydroxyquinoline-N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Heptyl-4-hydroxyquinoline-N-oxide

> <Canonical_Smiles>
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]

> <MMDid>
2916

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   17.9989  -17.1873    0.0000 C   0  0
   16.7866  -17.8866    0.0000 C   0  0
   19.2178  -17.8866    0.0000 C   0  0
   17.9924  -15.7955    0.0000 C   0  0
   16.7866  -19.2977    0.0000 C   0  0
   19.2178  -19.2977    0.0000 C   0  0
   19.1984  -15.0962    0.0000 C   0  0
   17.9989  -20.0098    0.0000 C   0  0
   15.5742  -19.9905    0.0000 Br  0  0
   20.4301  -19.9905    0.0000 Br  0  0
   19.1984  -13.6979    0.0000 C   0  0
   20.4107  -15.7890    0.0000 O   0  0
   17.9924  -21.4082    0.0000 O   0  0
   20.4044  -13.0052    0.0000 O   0  0
   17.9861  -13.0115    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C04285

> <Synonyms>
3,5-Dibromo-4-hydroxyphenylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dibromo-4-hydroxyphenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1

> <MMDid>
2917

> <Molecular_Formula>
C9H6Br2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.8632852

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   16.8186  -19.2868    0.0000 C   0  0
   18.0250  -19.9990    0.0000 C   0  0
   16.8186  -17.8752    0.0000 C   0  0
   15.6058  -19.9798    0.0000 N   0  3
   19.2506  -19.2868    0.0000 C   0  0
   18.0250  -21.4680    0.0000 O   0  0
   18.0250  -17.1756    0.0000 C   0  0
   15.5995  -21.5058    0.0000 O   0  0
   14.2531  -19.1340    0.0000 O   0  5
   19.2506  -17.8752    0.0000 C   0  0
   20.4635  -19.9798    0.0000 N   0  3
   18.0250  -15.7831    0.0000 C   0  0
   22.0134  -19.1468    0.0000 O   0  0
   20.4698  -21.4552    0.0000 O   0  5
   19.2314  -15.0838    0.0000 C   0  0
   19.2249  -13.6848    0.0000 C   0  0
   20.4441  -15.7768    0.0000 O   0  0
   20.4378  -12.9855    0.0000 O   0  0
   18.0121  -12.9918    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  2  0
  7 10  1  0
M  CHG  4   4   1   9  -1  11   1  14  -1
M  END
> <Source_Id>
C04286

> <Synonyms>
3,5-Dinitro-4-hydroxyphenylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dinitro-4-hydroxyphenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
2918

> <Molecular_Formula>
C9H6N2O8

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.012418

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   19.2000  -17.9369    0.0000 C   0  0  1  0  0  0
   17.9756  -18.6485    0.0000 C   0  0  1  0  0  0
   19.2000  -16.5266    0.0000 C   0  0
   20.4052  -18.6294    0.0000 O   0  0
   16.7704  -17.9369    0.0000 C   0  0  2  0  0  0
   17.9693  -20.0396    0.0000 O   0  0
   17.9756  -15.8280    0.0000 C   0  0
   20.4052  -15.8280    0.0000 O   0  0
   16.7704  -16.5266    0.0000 C   0  0
   15.5588  -18.6294    0.0000 O   0  0
   17.9693  -14.4368    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  7  9  1  0
M  END
> <Source_Id>
C04287

> <Synonyms>
3D-(3,5/4)-Trihydroxycyclohexa-1,2-dione
 D-2,3-Diketo-4-deoxy-epi-inositol
 (3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedione
 3,5/4-Trihydroxycyclohexa-1,2-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3D-(3,5/4)-Trihydroxycyclohexa-1,2-dione

> <Canonical_Smiles>
O[C@H]1CC(=O)C(=O)[C@@H](O)[C@@H]1O

> <MMDid>
2919

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   16.4491  -19.1573    0.0000 C   0  0
   17.8275  -19.2856    0.0000 C   0  0
   15.8978  -20.4268    0.0000 C   0  0
   15.7247  -18.0220    0.0000 C   0  0
   18.1160  -20.6383    0.0000 C   0  0
   18.7506  -18.2470    0.0000 C   0  0
   16.9427  -21.3307    0.0000 N   0  0
   14.3463  -20.4074    0.0000 C   0  0
   14.3270  -17.9713    0.0000 C   0  0
   16.3978  -16.7275    0.0000 C   0  0
   20.1162  -18.5291    0.0000 C   0  0  1  0  0  0
   13.6411  -19.2023    0.0000 C   0  0
   15.6797  -15.5350    0.0000 C   0  0
   21.0458  -17.4840    0.0000 C   0  0
   20.5587  -19.8497    0.0000 N   0  0
   16.3593  -14.3170    0.0000 C   0  0
   22.4114  -17.7726    0.0000 O   0  0
   20.6035  -16.1634    0.0000 O   0  0
   15.6413  -13.1180    0.0000 C   0  0
   17.7570  -14.3614    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  1
 13 16  2  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  1  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C04290

> <Synonyms>
4-(3-Methylbut-2-enyl)-L-tryptophan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(3-Methylbut-2-enyl)-L-tryptophan

> <Canonical_Smiles>
CC(=CCc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12)C

> <MMDid>
2920

> <Molecular_Formula>
C16H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.152478

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    5.8000   -3.4625    0.0000 C   0  0
    6.5167   -3.8792    0.0000 C   0  0
    7.2343   -3.4642    0.0000 C   0  0
    7.2353   -2.6367    0.0000 C   0  0
    6.5186   -2.2242    0.0000 C   0  0
    5.8010   -2.6350    0.0000 C   0  0
    2.2125   -3.8792    0.0000 C   0  0
    2.2125   -4.7083    0.0000 C   0  0
    2.9329   -5.1208    0.0000 C   0  0
    3.6490   -4.7083    0.0000 C   0  0
    3.6490   -3.8792    0.0000 C   0  0
    2.9329   -3.4625    0.0000 C   0  0
    4.3680   -3.4630    0.0000 N   0  0
    5.0863   -3.8802    0.0000 N   0  0
    5.0857   -4.7094    0.0000 O   0  0
    1.4941   -5.1212    0.0000 N   0  0
    0.7752   -4.7091    0.0000 C   0  0
    1.4945   -5.9504    0.0000 C   0  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13 14  2  0
  1  2  2  0
 14 15  2  0
 14  1  1  0
  2  3  1  0
  8 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 16 18  1  0
M  END
> <Source_Id>
C04291
4-DIMETHYLAMINOPHENYLAZOXYBENZENE

> <Synonyms>
4-(Dimethylamino)phenylazoxybenzene
4-(dimethylamino)phenylazoxybenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-(Dimethylamino)phenylazoxybenzene

> <Canonical_Smiles>
CN(C)c1ccc(cc1)N=N(=O)c2ccccc2

> <MMDid>
2921

> <Molecular_Formula>
C14H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.121512

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.8471  -28.1773    0.0000 C   0  0
   -1.8471  -28.9359    0.0000 C   0  0
   -1.1850  -27.7980    0.0000 O   0  0
   -2.5057  -27.7945    0.0000 C   0  0
   -1.1919  -29.3221    0.0000 C   0  0
   -2.5057  -29.3118    0.0000 C   0  0
   -0.5230  -28.1738    0.0000 C   0  0
   -3.1540  -28.1773    0.0000 C   0  0
   -0.5299  -28.9393    0.0000 C   0  0
   -1.1954  -30.0704    0.0000 O   0  0
   -3.1540  -28.9359    0.0000 C   0  0
   -2.5092  -30.0600    0.0000 O   0  0
    0.1253  -27.7980    0.0000 C   0  0
   -3.8057  -27.8049    0.0000 O   0  0
    0.1288  -27.0497    0.0000 C   0  0
    0.7736  -28.1704    0.0000 C   0  0
    0.7736  -26.6704    0.0000 C   0  0
    1.4219  -27.8014    0.0000 C   0  0
    1.4253  -27.0497    0.0000 C   0  0
    2.0770  -26.6773    0.0000 O   0  0
    2.0659  -28.1779    0.0000 O   0  0
    2.7139  -27.8083    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7  9  2  0
  8 11  2  0
 18 19  2  0
 18 21  1  0
  1  2  1  0
 21 22  1  0
M  END
> <Source_Id>
C04293
574-TRIHYDROXY-3-METHOXYFLAVONE

> <Synonyms>
5,7,4'-Trihydroxy-3'-methoxyflavone
 3'-O-Methylluteolin
 Chrysoeriol
5,7,4'-trihydroxy-3'-methoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5,7,4'-Trihydroxy-3'-methoxyflavone

> <Canonical_Smiles>
COc1cc(ccc1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
2922

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   14.5176  -18.2615    0.0000 C   0  0
   14.5176  -19.6228    0.0000 C   0  0  1  0  0  0
   15.6964  -20.3033    0.0000 C   0  0
   16.8753  -19.6228    0.0000 C   0  0
   16.8753  -18.2615    0.0000 C   0  0  2  0  0  0
   15.6964  -17.5809    0.0000 C   0  0
   18.0541  -20.3033    0.0000 C   0  0
   19.2331  -19.6228    0.0000 C   0  0
   19.2331  -18.2615    0.0000 C   0  0  2  0  0  0
   18.0541  -17.5809    0.0000 C   0  0  2  0  0  0
   20.4119  -17.5809    0.0000 C   0  0  1  0  0  0
   20.4119  -16.2197    0.0000 C   0  0  2  0  0  0
   19.2331  -15.5391    0.0000 C   0  0
   18.0541  -16.2197    0.0000 C   0  0
   22.7696  -17.5809    0.0000 C   0  0
   22.7696  -16.2197    0.0000 C   0  0
   21.5907  -15.5391    0.0000 C   0  0  2  0  0  0
   16.8770  -16.9003    0.0000 C   0  0
   20.4163  -14.8585    0.0000 C   0  0
   21.5260  -14.1779    0.0000 O   0  0
   13.3180  -20.3156    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
 12 19  1  1
 17 20  1  1
  2 21  1  1
M  END
> <Source_Id>
C04295
HMDB03818
LMST02020005
C04295

> <Synonyms>
Androst-5-ene-3beta,17beta-diol
 3beta,17beta-Dihydroxyandrost-5-ene
 3beta,17beta-Dihydroxy-5-androstene
 Androstenediol
Androst-5-ene-3b,17b-diol
LMST02020005
Androst-5-ene-3beta,17beta-diol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Androst-5-ene-3beta,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
2923

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   24.5602  -19.2359    0.0000 C   0  0  2  0  0  0
   25.4262  -16.9455    0.0000 N   0  0
   23.4308  -18.4139    0.0000 O   0  0
   24.1462  -20.5162    0.0000 C   0  0  1  0  0  0
   24.2339  -16.2489    0.0000 C   0  0
   26.6186  -16.2740    0.0000 C   0  0
   22.3264  -19.2108    0.0000 C   0  0  1  0  0  0
   22.7593  -20.5162    0.0000 C   0  0  1  0  0  0
   24.9556  -21.5443    0.0000 O   0  0
   24.2339  -14.8871    0.0000 N   0  0
   23.0479  -16.9266    0.0000 O   0  0
   26.6186  -14.8871    0.0000 C   0  0
   21.0274  -18.8092    0.0000 C   0  0
   21.9750  -21.5568    0.0000 O   0  0
   25.4262  -14.1969    0.0000 C   0  0
   19.6592  -18.8092    0.0000 O   0  0
   25.4262  -12.8289    0.0000 N   0  0
   18.2976  -18.8092    0.0000 P   0  0
   16.9295  -18.8092    0.0000 O   0  0
   18.2976  -20.1772    0.0000 O   0  0
   18.2976  -17.4474    0.0000 O   0  0
   15.5615  -18.8092    0.0000 P   0  0
   14.1936  -18.8092    0.0000 O   0  0
   15.5490  -20.1772    0.0000 O   0  0
   15.5615  -17.4474    0.0000 O   0  0
   13.0138  -19.4933    0.0000 C   0  0  1  0  0  0
   13.0138  -20.8738    0.0000 C   0  0  1  0  0  0
   11.8214  -18.8092    0.0000 O   0  0
   11.8214  -21.5704    0.0000 C   0  0
   14.1998  -21.5515    0.0000 O   0  0
   10.6355  -19.4933    0.0000 C   0  0  1  0  0  0
   10.6355  -20.8738    0.0000 C   0  0
    9.4557  -18.8092    0.0000 C   0  0
    9.4495  -21.5515    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 31 33  1  1
 32 34  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C04297

> <Synonyms>
CDP-4-dehydro-3,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-4-dehydro-3,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)[C@H](O)CC1=O

> <MMDid>
2924

> <Molecular_Formula>
C15H23N3O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.065531

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   15.5950  -18.6524    0.0000 P   0  0
   16.0804  -17.3788    0.0000 O   0  0
   16.9316  -19.1568    0.0000 O   0  0
   15.1160  -19.9383    0.0000 O   0  0
   14.3153  -18.1732    0.0000 O   0  0
   17.4863  -16.9313    0.0000 C   0  0  2  0  0  0
   18.1735  -18.1353    0.0000 C   0  0  1  0  0  0
   18.1924  -15.7398    0.0000 C   0  0  1  0  0  0
   19.5414  -18.1480    0.0000 C   0  0  1  0  0  0
   19.5856  -15.7461    0.0000 C   0  0  2  0  0  0
   17.5178  -14.5484    0.0000 O   0  0
   20.2476  -16.9565    0.0000 C   0  0  2  0  0  0
   20.2160  -19.3458    0.0000 O   0  0
   20.2853  -14.5672    0.0000 O   0  0
   21.6219  -16.9755    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  7  3  1  1
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
  9 13  1  1
 10 14  1  1
 12 15  1  6
  6  7  1  0
 10 12  1  0
M  END
> <Source_Id>
C04299
HMDB01125

> <Synonyms>
D-myo-Inositol 1,2-cyclic phosphate
 1D-myo-Inositol 1,2-cyclic phosphate
Inositol cyclic phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-myo-Inositol 1,2-cyclic phosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O

> <MMDid>
2925

> <Molecular_Formula>
C6H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.019157

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
    2.1138    0.4897    0.0000 C   0  0
    1.4517    0.8724    0.0000 C   0  0
    2.7793    0.8793    0.0000 C   0  0
    2.1207   -0.2759    0.0000 C   0  0
    0.7931    0.4862    0.0000 C   0  0
    1.4655    1.6690    0.0000 C   0  0
    2.7828    1.6448    0.0000 C   0  0
    4.1103    0.8724    0.0000 C   0  0
    1.4552   -0.6552    0.0000 C   0  0
    0.7931   -0.2724    0.0000 C   0  0
    0.1379    0.8621    0.0000 C   0  0
    2.1103    2.0276    0.0000 C   0  0
    3.4483    2.0310    0.0000 C   0  0  1  0  0  0
    2.7828    2.4448    0.0000 C   0  0
    4.1138    1.6414    0.0000 C   0  0
    0.1379   -0.6552    0.0000 C   0  0
   -0.5138    0.4862    0.0000 C   0  0
    3.4414    3.0172    0.0000 O   0  0
   -0.5138   -0.2724    0.0000 C   0  0
   -1.1655   -0.6448    0.0000 O   0  0
   -1.8172   -1.0207    0.0000 C   0  0  2  0  0  0
   -2.4724   -0.6448    0.0000 O   0  0
   -1.8172   -1.7690    0.0000 C   0  0  1  0  0  0
   -3.1207   -1.0207    0.0000 C   0  0  1  0  0  0
   -2.4724   -2.1448    0.0000 C   0  0  2  0  0  0
   -1.1655   -2.1448    0.0000 O   0  0
   -3.1207   -1.7690    0.0000 C   0  0  2  0  0  0
   -3.6862   -0.5276    0.0000 C   0  0
   -2.4724   -2.8931    0.0000 O   0  0
   -3.7621   -2.1448    0.0000 O   0  0
   -3.5414    0.2069    0.0000 O   0  0
   -4.3966   -0.7724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  2  0
 13 18  1  6
 16 19  2  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 28 31  1  0
 28 32  2  0
  7 12  1  0
  9 10  1  0
 13 15  1  0
 17 19  1  0
 25 27  1  0
M  END
> <Source_Id>
C04300
HMDB10349
LMST05010005

> <Synonyms>
Estradiol-17alpha 3-D-glucuronoside
Dehydroepiandrosterone 3-glucuronide
LMST05010005

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol-17alpha 3-D-glucuronoside

> <Canonical_Smiles>
CC12CCC3C(CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)C1CC[C@H]2O

> <MMDid>
2926

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   18.9113  -15.4768    0.0000 C   0  0  1  0  0  0
   18.9686  -17.2077    0.0000 N   0  0
   17.4166  -14.8246    0.0000 C   0  0
   20.1083  -14.7928    0.0000 C   0  0
   20.1532  -17.9106    0.0000 C   0  0
   15.9789  -15.4263    0.0000 C   0  0
   21.3055  -15.4833    0.0000 O   0  0
   20.1083  -13.4186    0.0000 O   0  0
   20.1405  -19.2915    0.0000 O   0  0
   21.3564  -17.2393    0.0000 O   0  0
   14.7248  -14.8562    0.0000 C   0  0
   15.9789  -16.6994    0.0000 C   0  0
   18.9370  -19.9691    0.0000 C   0  0
   17.7527  -19.2662    0.0000 C   0  0
   18.9879  -21.3435    0.0000 C   0  0
   17.7336  -20.6342    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C04301

> <Synonyms>
N(alpha)-t-Butoxycarbonyl-L-leucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N(alpha)-t-Butoxycarbonyl-L-leucine

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O

> <MMDid>
2927

> <Molecular_Formula>
C11H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.147059

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   18.6774  -17.7341    0.0000 C   0  0  2  0  0  0
   20.2726  -16.3713    0.0000 N   0  0
   17.5596  -16.9366    0.0000 O   0  0
   18.2504  -19.0402    0.0000 C   0  0  1  0  0  0
   21.4595  -17.0558    0.0000 C   0  0
   16.4668  -17.7341    0.0000 C   0  0  1  0  0  0
   16.8814  -19.0402    0.0000 C   0  0  1  0  0  0
   19.0542  -20.1455    0.0000 O   0  0
   22.6528  -16.3776    0.0000 C   0  0
   21.4595  -18.4374    0.0000 C   0  0
   15.1669  -17.3070    0.0000 C   0  0
   16.0713  -20.1393    0.0000 O   0  0
   23.8397  -17.0558    0.0000 C   0  0
   22.6590  -15.0084    0.0000 C   0  0
   22.6528  -19.1346    0.0000 C   0  0
   14.8906  -15.9693    0.0000 O   0  0
   23.8397  -18.4374    0.0000 C   0  0
   21.4783  -14.3302    0.0000 O   0  0
   23.8458  -14.3366    0.0000 O   0  0
   13.5152  -15.9631    0.0000 P   0  0
   12.1524  -15.9631    0.0000 O   0  0
   13.5216  -14.6003    0.0000 O   0  0
   13.5090  -17.3321    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  1
  7 12  1  6
  9 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  6  7  1  0
 15 17  2  0
M  END
> <Source_Id>
C04302

> <Synonyms>
N-(5-Phospho-D-ribosyl)anthranilate
 N-(5-Phospho-beta-D-ribosyl)anthranilate
 N-(5-Phosphoribosyl)anthranilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(5-Phospho-D-ribosyl)anthranilate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(=O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
2928

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    1.8897    0.2931    0.0000 C   0  0
    1.2414   -0.0828    0.0000 N   0  0
    2.5414   -0.0793    0.0000 C   0  0
    1.8897    1.0379    0.0000 C   0  0
    0.4000    0.3793    0.0000 C   0  0
    3.1724    0.3414    0.0000 C   0  0
    2.5345    1.4207    0.0000 C   0  0
   -0.3034    0.1310    0.0000 C   0  0  2  0  0  0
    0.4000    1.1207    0.0000 O   0  0
    3.1862    1.0448    0.0000 C   0  0
   -0.2759   -0.6517    0.0000 N   0  0
   -0.9241    0.5483    0.0000 C   0  0
    3.8379    1.4138    0.0000 N   0  3
   -1.2483   -0.9793    0.0000 C   0  0
   -1.6310    0.2966    0.0000 C   0  0
    3.8483    2.1586    0.0000 O   0  0
    4.4897    1.0310    0.0000 O   0  5
   -1.2310   -1.7655    0.0000 C   0  0
   -1.8586   -0.5483    0.0000 O   0  0
   -2.1034    0.8724    0.0000 C   0  0
   -1.8897   -2.1310    0.0000 C   0  0
   -0.5931   -2.1517    0.0000 C   0  0
   -3.0379    0.6690    0.0000 N   0  0
   -1.9103   -2.8793    0.0000 C   0  0
   -0.6069   -2.9035    0.0000 C   0  0
   -3.4034    1.3276    0.0000 C   0  0
   -1.2621   -3.2655    0.0000 C   0  0
   -4.1310    1.3483    0.0000 N   0  0
   -3.0103    1.9897    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  6
  8 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  1  0
 18 22  2  0
 20 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  2  0
  7 10  2  0
 25 27  2  0
M  CHG  2  13   1  17  -1
M  END
> <Source_Id>
C04303

> <Synonyms>
N-Benzoyl-D-arginine-4-nitroanilide
 Bz-Arg-p-nitroanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Benzoyl-D-arginine-4-nitroanilide

> <Canonical_Smiles>
NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc2ccc(cc2)[N+](=O)[O-]

> <MMDid>
2929

> <Molecular_Formula>
C19H22N6O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.170254

$$$$

  SciTegic01210910582D

 49 54  0  0  1  0            999 V2000
   -4.3621    0.7690    0.0000 N   0  0
   -3.6172    0.9931    0.0000 C   0  0
   -3.9241   -0.3759    0.0000 C   0  0  2  0  0  0
   -4.7862    1.3828    0.0000 C   0  0
   -3.6069    1.8138    0.0000 C   0  0
   -2.9931    0.5897    0.0000 N   0  0
   -3.3000    0.0448    0.0000 O   0  0
   -3.7138   -1.1000    0.0000 C   0  0  1  0  0  0
   -4.3345    1.9724    0.0000 N   0  0
   -2.9655    2.1000    0.0000 C   0  0
   -2.3276    0.9483    0.0000 C   0  0
   -2.7103   -0.4241    0.0000 C   0  0  1  0  0  0
   -2.9655   -1.1207    0.0000 C   0  0  1  0  0  0
   -4.2690   -1.9000    0.0000 O   0  0
   -2.3172    1.7069    0.0000 N   0  0
   -2.9793    2.9552    0.0000 N   0  0
   -1.9897   -0.2207    0.0000 C   0  0
   -2.5000   -1.8138    0.0000 O   0  0
   -1.4517   -0.7448    0.0000 O   0  0
   -0.7034   -0.7414    0.0000 P   0  0
    0.0759   -0.7414    0.0000 O   0  0
   -0.7310   -1.4862    0.0000 O   0  0
   -0.7034    0.0103    0.0000 O   0  0
    0.8276   -0.7448    0.0000 P   0  0
   -0.7310   -2.2379    0.0000 P   0  0
    1.5793   -0.7483    0.0000 O   0  0
    0.8276   -1.4966    0.0000 O   0  0
    0.8276    0.0034    0.0000 O   0  0
   -1.4793   -2.2379    0.0000 O   0  0
    0.0483   -2.2379    0.0000 O   0  0
   -0.7310   -3.1103    0.0000 O   0  0
    2.1172   -0.2241    0.0000 C   0  0
    2.8379   -0.4276    0.0000 C   0  0  1  0  0  0
    3.4276    0.0414    0.0000 O   0  0
    3.0931   -1.1241    0.0000 C   0  0  2  0  0  0
    4.0517   -0.3793    0.0000 C   0  0  2  0  0  0
    3.8448   -1.1035    0.0000 C   0  0  2  0  0  0
    2.6310   -1.8172    0.0000 O   0  0
    4.4897    0.7621    0.0000 N   0  0
    4.4000   -1.9069    0.0000 O   0  0
    3.7724    0.9931    0.0000 C   0  0
    4.9138    1.3793    0.0000 C   0  0
    3.7552    1.7276    0.0000 C   0  0
    3.1207    0.5862    0.0000 N   0  0
    4.4655    1.9655    0.0000 N   0  0
    3.0966    2.0966    0.0000 C   0  0
    2.4414    0.9828    0.0000 C   0  0
    2.4448    1.7035    0.0000 N   0  0
    3.1034    2.9379    0.0000 N   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 12 17  1  6
 13 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 24 28  2  0
 25 29  1  0
 25 30  1  0
 25 31  2  0
 26 32  1  0
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  1
 37 40  1  6
 39 41  1  0
 39 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 43 46  1  0
 44 47  2  0
 46 48  2  0
 46 49  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 36 37  1  0
 43 45  1  0
 47 48  1  0
M  END
> <Source_Id>
C04307

> <Synonyms>
P1,P2-Bis(5'-adenosyl) triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
P1,P2-Bis(5'-adenosyl) triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)OP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
2930

> <Molecular_Formula>
C20H27N10O16P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.081941

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    4.9708  -12.3103    0.0000 C   0  0
    5.6880  -11.8966    0.0000 C   0  0
    4.2536  -11.9000    0.0000 C   0  0
    4.9742  -13.1379    0.0000 O   0  0
    6.4053  -12.3034    0.0000 C   0  0
    5.6846  -11.0655    0.0000 O   0  0
    3.5363  -12.3138    0.0000 O   0  0
    4.2536  -11.0724    0.0000 O   0  0
    6.3974  -10.6501    0.0000 P   0  0
    6.3940   -9.8251    0.0000 O   0  0
    7.1136  -11.0597    0.0000 O   0  0
    5.6792  -10.2375    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  6  9  1  0
  1  2  1  0
  9 10  1  0
  1  3  1  0
  9 11  2  0
  1  4  1  0
  9 12  1  0
M  END
> <Source_Id>
C04309

> <Synonyms>
Phosphoenol-4-deoxy-3-tetrulosonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phosphoenol-4-deoxy-3-tetrulosonate

> <Canonical_Smiles>
OC(C(=O)O)C(=C)OP(=O)(O)O

> <MMDid>
2931

> <Molecular_Formula>
C4H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.992942

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   17.3724  -17.2196    0.0000 C   0  0
   17.3724  -18.6209    0.0000 C   0  0
   18.5825  -16.5063    0.0000 C   0  0  2  0  0  0
   16.1560  -16.5255    0.0000 C   0  0
   18.5952  -19.3215    0.0000 C   0  0
   16.1560  -19.3277    0.0000 C   0  0
   19.8116  -17.2134    0.0000 C   0  0  2  0  0  0
   18.5760  -15.1245    0.0000 O   0  0
   14.9586  -17.2196    0.0000 C   0  0
   19.8181  -18.6272    0.0000 C   0  0
   14.9586  -18.6209    0.0000 C   0  0
   21.0026  -16.5128    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C04314

> <Synonyms>
cis-1,2-Dihydronaphthalene-1,2-diol
 (1R,2S)-1,2-Dihydronaphthalene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydronaphthalene-1,2-diol

> <Canonical_Smiles>
O[C@H]1C=Cc2ccccc2[C@H]1O

> <MMDid>
2932

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
    0.1897    2.7828    0.0000 N   0  0
   -0.1207    1.4793    0.0000 C   0  0  2  0  0  0
   -1.1207    2.7828    0.0000 C   0  0
    0.1897    3.5414    0.0000 C   0  0
   -0.7414    1.9276    0.0000 O   0  0
   -0.3483    0.7724    0.0000 C   0  0  1  0  0  0
   -1.1207    3.5414    0.0000 C   0  0
   -1.7793    2.3966    0.0000 N   0  0
   -0.4655    3.9207    0.0000 N   0  0
   -1.3517    1.4897    0.0000 C   0  0  1  0  0  0
   -1.1138    0.7724    0.0000 C   0  0  1  0  0  0
    0.0931    0.1690    0.0000 O   0  0
   -1.7793    3.9138    0.0000 C   0  0
   -2.4310    2.7828    0.0000 C   0  0
   -2.0552    1.7103    0.0000 C   0  0
   -1.5000    0.2379    0.0000 O   0  0
   -2.4310    3.5414    0.0000 N   0  0
   -1.7828    4.6655    0.0000 N   0  0
   -3.1345    1.2103    0.0000 O   0  0
   -2.2966    0.2414    0.0000 P   0  0
   -4.2759    1.2103    0.0000 P   0  0
   -2.2379    0.9552    0.0000 O   0  0
   -3.0138    0.2483    0.0000 O   0  0
   -2.3034   -0.5138    0.0000 O   0  0
   -4.2793   -0.3759    0.0000 O   0  0
   -4.2724    1.9690    0.0000 O   0  0
   -4.9966    1.2069    0.0000 O   0  0
   -4.2724   -1.9035    0.0000 P   0  0
   -3.4931   -1.8897    0.0000 O   0  0
   -4.2862   -2.7931    0.0000 O   0  0
   -5.0276   -1.8931    0.0000 O   0  0
   -2.8448   -1.5172    0.0000 C   0  0
   -2.1966   -1.8897    0.0000 C   0  0
   -1.3621   -1.4897    0.0000 C   0  0
   -2.2034   -2.5586    0.0000 C   0  0
   -2.2103   -1.1172    0.0000 C   0  0
   -0.7138   -1.8655    0.0000 C   0  0
   -1.3621   -0.7414    0.0000 O   0  0
   -0.0655   -1.4897    0.0000 N   0  0
   -0.7138   -2.6172    0.0000 O   0  0
    0.5862   -1.8655    0.0000 C   0  0
    1.2345   -1.4897    0.0000 C   0  0
    1.8828   -1.8655    0.0000 C   0  0
    2.5345   -1.4897    0.0000 N   0  0
    1.8862   -2.6138    0.0000 O   0  0
    3.1828   -1.8655    0.0000 C   0  0
    3.8345   -1.4897    0.0000 C   0  0
    4.4828   -1.8655    0.0000 S   0  0
    5.1310   -1.4862    0.0000 C   0  0
    5.7793   -1.8621    0.0000 C   0  0
    5.1310   -0.7379    0.0000 O   0  0
    6.4310   -1.4862    0.0000 C   0  0
    7.0793   -1.1103    0.0000 C   0  0
    5.7724   -1.1103    0.0000 C   0  0
    7.0172   -1.8035    0.0000 O   0  0
    7.0793   -0.3517    0.0000 C   0  0
    5.7724   -0.3517    0.0000 C   0  0
    6.4310    0.0310    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 56 58  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 57 58  1  0
M  END
> <Source_Id>
C04316

> <Synonyms>
(1-Hydroxycyclohexan-1-yl)acetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1-Hydroxycyclohexan-1-yl)acetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC4(O)CCCCC4

> <MMDid>
2933

> <Molecular_Formula>
C29H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.198945

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   18.5858  -16.0755    0.0000 C   0  0  2  0  0  0
   19.7523  -15.3977    0.0000 C   0  0  2  0  0  0
   18.5918  -17.4191    0.0000 C   0  0  2  0  0  0
   16.2648  -16.0755    0.0000 C   0  0
   17.7246  -14.9701    0.0000 C   0  0
   20.9250  -16.0695    0.0000 C   0  0  2  0  0  0
   19.7400  -14.0356    0.0000 N   0  0
   19.7645  -18.0972    0.0000 C   0  0  2  0  0  0
   17.4253  -18.0972    0.0000 N   0  0
   16.2648  -17.4191    0.0000 C   0  0
   15.0982  -15.4159    0.0000 C   0  0
   18.4086  -13.9563    0.0000 C   0  0
   20.9066  -17.4925    0.0000 C   0  0  2  0  0  0
   22.1037  -15.3854    0.0000 C   0  0
   22.0671  -16.7291    0.0000 C   0  0
   20.9188  -13.3516    0.0000 C   0  0
   20.6928  -19.0317    0.0000 C   0  0
   19.2636  -19.9937    0.0000 O   0  0
   16.5270  -19.4019    0.0000 C   0  0
   15.0982  -18.1032    0.0000 C   0  0
   13.9500  -16.0755    0.0000 C   0  0
   22.0853  -18.0910    0.0000 O   0  0
   22.1097  -14.0234    0.0000 C   0  0
   23.2153  -16.0633    0.0000 C   0  0
   20.6041  -20.4726    0.0000 O   0  0
   21.9755  -19.3248    0.0000 O   0  0
   13.9500  -17.4191    0.0000 C   0  0
   19.4714  -21.4978    0.0000 C   0  0
   12.7957  -18.0787    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  8 18  1  1
  9 19  1  0
 10 20  1  0
 11 21  2  0
 13 22  1  1
 14 23  2  0
 15 24  1  0
 17 25  1  0
 17 26  2  0
 20 27  2  0
 25 28  1  0
 27 29  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 23  1  0
 21 27  1  0
M  END
> <Source_Id>
C04318

> <Synonyms>
11-O-Demethyl-17-O-deacetylvindoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethyl-17-O-deacetylvindoline

> <Canonical_Smiles>
CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]2O)C(=O)OC

> <MMDid>
2934

> <Molecular_Formula>
C22H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.199823

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   17.9858  -16.9273    0.0000 C   0  0
   19.1021  -17.5711    0.0000 C   0  0
   17.9858  -15.6456    0.0000 C   0  0
   16.8754  -17.5711    0.0000 N   0  0
   19.0963  -18.9987    0.0000 O   0  0
   20.2125  -16.9273    0.0000 O   0  0
   15.7710  -15.6456    0.0000 C   0  0
   15.7710  -16.9273    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C04322
HMDB01301
l-delta(1)-pyrroline_5-carboxylate
M_1pyr5c_c
M_1pyr5c_m

> <Synonyms>
3,4-Dihydro-2H-Pyrrole-2-carboxylate
L-d-1-Pyrroline-5-carboxylic acid
pyrroline 5-carboxylate
1-Pyrroline-5-carboxylate
1-Pyrroline-5-carboxylate

> <Source>
KEGG_Compound
HMDB
BioCyc
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydro-2H-Pyrrole-2-carboxylate

> <Canonical_Smiles>
OC(=O)C1CCC=N1

> <MMDid>
2935

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   17.9989  -17.1873    0.0000 C   0  0
   16.7866  -17.8866    0.0000 C   0  0
   19.2178  -17.8866    0.0000 C   0  0
   17.9924  -15.7955    0.0000 C   0  0
   16.7866  -19.2977    0.0000 C   0  0
   19.2178  -19.2977    0.0000 C   0  0
   19.1984  -15.0962    0.0000 C   0  0
   17.9989  -20.0098    0.0000 C   0  0
   15.5742  -19.9905    0.0000 Cl  0  0
   20.4301  -19.9905    0.0000 Cl  0  0
   19.1984  -13.6979    0.0000 C   0  0
   20.4107  -15.7890    0.0000 O   0  0
   17.9924  -21.4082    0.0000 O   0  0
   20.4044  -13.0052    0.0000 O   0  0
   17.9861  -13.0115    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C04323

> <Synonyms>
3,5-Dichloro-4-hydroxyphenylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dichloro-4-hydroxyphenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1cc(Cl)c(O)c(Cl)c1

> <MMDid>
2936

> <Molecular_Formula>
C9H6Cl2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.96431542

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   18.0492  -17.7154    0.0000 C   0  0
   18.0492  -16.4168    0.0000 C   0  0
   16.8089  -18.4520    0.0000 C   0  0
   18.7857  -18.9170    0.0000 C   0  0
   19.2704  -15.7125    0.0000 C   0  0
   15.5942  -17.7477    0.0000 C   0  0
   18.1075  -20.1512    0.0000 O   0  0
   20.1878  -18.8718    0.0000 O   0  0
   20.4849  -16.4168    0.0000 C   0  0
   19.2704  -14.3105    0.0000 O   0  0
   15.6006  -16.3456    0.0000 O   0  0
   14.3795  -18.4583    0.0000 O   0  0
   20.4786  -17.8187    0.0000 O   0  0
   21.6996  -15.7060    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
  9 14  2  0
M  END
> <Source_Id>
C04324

> <Synonyms>
4-Carboxy-2-hydroxy-cis,cis-muconate
 4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Carboxy-2-hydroxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C(/C=C(/O)\C(=O)O)\C(=O)O

> <MMDid>
2937

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910582D

 54 58  0  0  1  0            999 V2000
    8.5708   -5.1458    0.0000 N   0  3
    9.2767   -4.7290    0.0000 C   0  0
    9.2767   -3.8996    0.0000 C   0  0
    9.9810   -5.1417    0.0000 C   0  0
    9.9810   -3.4945    0.0000 C   0  0
   10.6928   -4.7290    0.0000 C   0  0
   10.6928   -3.8996    0.0000 C   0  0
   11.3979   -3.4945    0.0000 C   0  0
   12.1105   -3.8961    0.0000 C   0  0  1  0  0  0
   12.8114   -3.4870    0.0000 C   0  0  1  0  0  0
   12.1105   -4.7104    0.0000 O   0  0
   13.5199   -3.8961    0.0000 C   0  0  1  0  0  0
   12.8114   -2.6728    0.0000 O   0  0
   14.2249   -3.4835    0.0000 C   0  0
   13.5199   -4.7069    0.0000 O   0  0
   14.9292   -3.8885    0.0000 O   0  0
   15.7034   -3.6328    0.0000 C   0  0  1  0  0  0
   16.3642   -4.1111    0.0000 O   0  0
   15.9591   -2.8586    0.0000 C   0  0  1  0  0  0
   17.0221   -3.6404    0.0000 C   0  0  1  0  0  0
   16.7733   -2.8586    0.0000 C   0  0  1  0  0  0
   15.4808   -2.1979    0.0000 O   0  0
   17.7963   -3.8961    0.0000 C   0  0
   17.2592   -2.2013    0.0000 O   0  0
   17.9566   -4.6958    0.0000 O   0  0
   18.7708   -4.6958    0.0000 P   0  0
   19.5893   -4.6958    0.0000 O   0  0
   18.7674   -3.8775    0.0000 O   0  0
   18.7674   -5.5066    0.0000 O   0  0
   20.3634   -4.9516    0.0000 C   0  0  1  0  0  0
   20.5238   -5.7513    0.0000 C   0  0
   20.9696   -4.4111    0.0000 C   0  0
   19.9217   -6.2918    0.0000 C   0  0
   21.7437   -4.6703    0.0000 O   0  0
   20.8092   -3.6148    0.0000 O   0  0
   20.0821   -7.0915    0.0000 C   0  0
   19.4725   -7.6320    0.0000 O   0  0
   20.8604   -7.3431    0.0000 O   0  0
    6.4460   -7.2074    0.0000 C   0  0
    6.4460   -6.3822    0.0000 C   0  0
    7.1613   -7.6159    0.0000 N   0  0
    5.7264   -7.6236    0.0000 N   0  0
    7.1579   -5.9620    0.0000 N   0  0
    5.7264   -5.9730    0.0000 C   0  0
    7.8850   -7.2109    0.0000 C   0  0  2  0  0  0
    5.0255   -7.2074    0.0000 C   0  0
    7.8775   -6.3746    0.0000 C   0  0  2  0  0  0
    7.1544   -5.1435    0.0000 C   0  0
    5.0255   -6.3822    0.0000 N   0  0
    5.7264   -5.1546    0.0000 O   0  0
    8.5893   -7.6125    0.0000 C   0  0
    4.3288   -7.6091    0.0000 N   0  0
    8.5783   -5.9654    0.0000 C   0  0  1  0  0  0
    9.2913   -6.3690    0.0000 C   0  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  6
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 36 37  1  0
 36 38  2  0
  6  7  2  0
 20 21  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  1  1
 39 40  2  0
 39 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  2  0
 47 43  1  1
 43 48  1  0
 44 49  1  0
 44 50  2  0
 45 51  1  6
 46 52  1  0
 47 53  1  0
 45 47  1  0
 46 49  1  0
 14 16  1  0
 53  1  1  0
 48  1  2  0
 17 16  1  6
 53 54  1  6
M  CHG  1   1   1
M  END
> <Source_Id>
C04330

> <Synonyms>
5,10-Methenyltetrahydromethanopterin
 5,10-Methenyl-5,6,7,8-tetrahydromethanopterin
 N5,N10-Methenyltetrahydromethanopterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-Methenyltetrahydromethanopterin

> <Canonical_Smiles>
C[C@@H]1NC2=C(N3C=[N+]([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N

> <MMDid>
2938

> <Molecular_Formula>
C31H44N6O16P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
787.255695

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    4.5397  -11.0738    0.0000 C   0  0
    5.2642  -11.4906    0.0000 N   0  0
    4.5397  -10.2444    0.0000 C   0  0
    3.8185  -11.4941    0.0000 N   0  0
    5.9674  -11.0669    0.0000 C   0  0
    5.2608  -12.3133    0.0000 C   0  0
    5.2573   -9.8249    0.0000 N   0  0
    3.8185   -9.8352    0.0000 C   0  0
    3.1043  -11.0738    0.0000 C   0  0
    5.9819  -10.2375    0.0000 C   0  0
    6.6954  -11.4872    0.0000 C   0  0
    5.9750  -12.7224    0.0000 C   0  0
    3.1043  -10.2444    0.0000 N   0  0
    3.8151   -9.0161    0.0000 O   0  0
    2.3977  -11.4837    0.0000 O   0  0
    6.6885   -9.8283    0.0000 C   0  0
    5.9674  -13.5415    0.0000 C   0  0
    6.6816  -12.3133    0.0000 O   0  0
    6.6781  -13.9549    0.0000 C   0  0
    5.2608  -13.9549    0.0000 O   0  0
    6.6781  -14.7775    0.0000 C   0  0
    7.3924  -13.5449    0.0000 O   0  0
    7.3889  -15.1866    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  7 10  1  0
  9 13  1  0
M  END
> <Source_Id>
C04332
HMDB03826
DIMETHYL-D-RIBITYL-LUMAZINE

> <Synonyms>
6,7-Dimethyl-8-(1-D-ribityl)lumazine
6,7-Dimethyl-8-(1-D-ribityl)lumazine
6,7-dimethyl-8-(1-D-ribityl)lumazine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
6,7-Dimethyl-8-(1-D-ribityl)lumazine

> <Canonical_Smiles>
CC1=C(C)N(CC(O)C(O)C(O)CO)C2=NC(=O)NC(=O)C2=N1

> <MMDid>
2939

> <Molecular_Formula>
C13H18N4O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.122636

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   19.7924  -15.5974    0.0000 C   0  0  1  0  0  0
   20.9020  -14.8066    0.0000 O   0  0
   20.1908  -16.8419    0.0000 C   0  0  2  0  0  0
   18.7134  -14.7575    0.0000 C   0  0
   18.6092  -16.6763    0.0000 O   0  0
   21.9749  -15.5790    0.0000 C   0  0  1  0  0  0
   21.5457  -16.8419    0.0000 C   0  0  1  0  0  0
   19.4062  -17.9331    0.0000 O   0  0
   17.1684  -15.1253    0.0000 O   0  0
   17.3830  -16.6763    0.0000 C   0  0
   23.2377  -15.1744    0.0000 C   0  0
   22.3120  -17.9393    0.0000 O   0  0
   16.1999  -17.3262    0.0000 C   0  0  2  0  0  0
   24.0470  -16.2472    0.0000 O   0  0
   15.0903  -16.5293    0.0000 O   0  0
   15.7952  -18.5707    0.0000 C   0  0  2  0  0  0
   14.0174  -17.3016    0.0000 C   0  0  1  0  0  0
   14.4465  -18.5707    0.0000 C   0  0  1  0  0  0
   16.5800  -19.6559    0.0000 O   0  0
   12.7483  -16.9032    0.0000 C   0  0
   13.6740  -19.6619    0.0000 O   0  0
   11.9392  -17.9699    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  6
  7 12  1  1
 13  9  1  1
 11 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  1
 17 20  1  1
 18 21  1  6
 20 22  1  0
  6  7  1  0
 13 10  1  6
 17 18  1  0
M  END
> <Source_Id>
C04333

> <Synonyms>
Bis-D-fructose 2',1:2,1'-dianhydride
 Difructose anhydride I
 Di-D-fructose 1,2'
 2,1' dianhydride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis-D-fructose 2',1:2,1'-dianhydride

> <Canonical_Smiles>
OC[C@H]1O[C@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O

> <MMDid>
2940

> <Molecular_Formula>
C12H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.10565

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    8.8874   -8.5341    0.0000 C   0  0  1  0  0  0
    8.1874   -8.0996    0.0000 C   0  0
    9.6150   -8.1478    0.0000 C   0  0
    8.8598   -9.3616    0.0000 N   0  0
    7.4598   -8.4892    0.0000 C   0  0
   10.2977   -8.6134    0.0000 O   0  0
    9.6012   -7.3203    0.0000 O   0  0
    6.7598   -8.0547    0.0000 C   0  0
    7.4322   -9.3134    0.0000 C   0  0
    9.5601   -9.7977    0.0000 C   0  0
    9.5326  -10.6222    0.0000 O   0  0
   10.2879   -9.4092    0.0000 O   0  0
    8.8048  -11.0107    0.0000 C   0  0
    8.7773  -11.8352    0.0000 C   0  0
    8.0501  -12.2205    0.0000 C   0  0
    8.0226  -13.0450    0.0000 C   0  0
    8.7229  -13.4811    0.0000 C   0  0
    9.4507  -13.0927    0.0000 C   0  0
    9.4782  -12.2681    0.0000 C   0  0
  4 10  1  0
  1  2  1  0
 10 11  1  0
  1  3  1  0
 10 12  2  0
  1  4  1  1
 11 13  1  0
  2  5  1  0
 13 14  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <Source_Id>
C04335

> <Synonyms>
N(alpha)-Benzyloxycarbonyl-L-leucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N(alpha)-Benzyloxycarbonyl-L-leucine

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O

> <MMDid>
2941

> <Molecular_Formula>
C14H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.131409

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   19.2747  -17.0227    0.0000 C   0  0  1  0  0  0
   18.0663  -17.7160    0.0000 C   0  0  2  0  0  0
   19.2747  -15.6359    0.0000 C   0  0  1  0  0  0
   20.3053  -18.0404    0.0000 N   0  0
   16.8639  -17.0227    0.0000 C   0  0  1  0  0  0
   18.0663  -19.0963    0.0000 O   0  0
   18.0663  -14.9490    0.0000 O   0  0
   20.4706  -14.9490    0.0000 O   0  0
   21.8065  -18.7084    0.0000 C   0  0
   16.8639  -15.6359    0.0000 C   0  0  2  0  0  0
   15.6810  -17.7160    0.0000 O   0  0
   22.9959  -18.0022    0.0000 C   0  0
   21.8255  -20.0950    0.0000 O   0  0
   15.6810  -14.9490    0.0000 C   0  0
   24.2046  -18.6765    0.0000 O   0  0
   14.6186  -15.8396    0.0000 O   0  0
   13.2320  -15.8331    0.0000 P   0  0
   11.8454  -15.8331    0.0000 O   0  0
   13.2320  -14.4530    0.0000 O   0  0
   13.2193  -17.2199    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 12 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  7 10  1  0
M  END
> <Source_Id>
C04336

> <Synonyms>
N-Glycolyl-D-mannosamine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Glycolyl-D-mannosamine 6-phosphate

> <Canonical_Smiles>
OCC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
2942

> <Molecular_Formula>
C8H16NO10P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.051186

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   20.7639  -18.1718    0.0000 C   0  0  1  0  0  0
   19.6542  -17.4300    0.0000 C   0  0
   22.0085  -17.7305    0.0000 C   0  0
   20.8767  -19.6336    0.0000 N   0  0
   18.4033  -17.8775    0.0000 C   0  0
   23.0998  -18.4968    0.0000 O   0  0
   22.0085  -16.4060    0.0000 O   0  0
   17.5634  -16.8537    0.0000 C   0  0
   24.3014  -19.7109    0.0000 C   0  0
   16.2637  -17.0744    0.0000 N   0  0
   15.6136  -15.9034    0.0000 C   0  0
   13.8969  -16.0198    0.0000 N   0  0
   16.3126  -14.7261    0.0000 N   0  0
   12.9896  -17.3222    0.0000 N   0  3
   13.6210  -18.6272    0.0000 O   0  0
   11.5191  -17.3222    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  2  14   1  16  -1
M  END
> <Source_Id>
C04337

> <Synonyms>
Ngamma-Nitro-L-arginine methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ngamma-Nitro-L-arginine methyl ester

> <Canonical_Smiles>
COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]

> <MMDid>
2943

> <Molecular_Formula>
C7H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.112405

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.0828   -0.0448    0.0000 C   0  0  2  0  0  0
    3.4759    1.0690    0.0000 N   0  0
    2.4690    0.3931    0.0000 O   0  0
    2.8483   -0.7621    0.0000 C   0  0
    2.8276    1.4552    0.0000 C   0  0
    4.1379    1.4552    0.0000 C   0  0
    1.8690   -0.0448    0.0000 C   0  0  1  0  0  0
    2.0966   -0.7621    0.0000 C   0  0  1  0  0  0
    2.8276    2.2138    0.0000 N   0  0
    2.1759    1.0828    0.0000 O   0  0
    4.1379    2.2138    0.0000 C   0  0
    1.1552    0.1897    0.0000 C   0  0
    1.6517   -1.3655    0.0000 O   0  0
    3.4793    2.5897    0.0000 C   0  0
    4.7862    2.5897    0.0000 C   0  0
    0.5966   -0.3103    0.0000 O   0  0
    3.4759    3.3379    0.0000 O   0  0
   -0.1552   -0.3069    0.0000 P   0  0
   -0.9034   -0.3069    0.0000 O   0  0
   -0.1552    0.4414    0.0000 O   0  0
   -0.1552   -1.0586    0.0000 O   0  0
   -1.6552   -0.3069    0.0000 P   0  0
   -2.4035   -0.3103    0.0000 O   0  0
   -1.6552    0.4414    0.0000 O   0  0
   -1.6552   -1.0586    0.0000 O   0  0
   -3.0552   -0.6828    0.0000 C   0  0  1  0  0  0
   -3.0552   -1.4345    0.0000 C   0  0  1  0  0  0
   -3.7103   -0.3103    0.0000 O   0  0
   -3.7103   -1.8103    0.0000 C   0  0  2  0  0  0
   -2.4035   -1.8103    0.0000 O   0  0
   -4.3586   -0.6828    0.0000 C   0  0  1  0  0  0
   -4.3586   -1.4345    0.0000 C   0  0  2  0  0  0
   -3.7103   -2.5586    0.0000 O   0  0
   -5.0000   -0.3103    0.0000 C   0  0
   -5.0000   -1.8103    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C04346

> <Synonyms>
dTDP-4-amino-4,6-dideoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-amino-4,6-dideoxy-D-galactose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1N

> <MMDid>
2944

> <Molecular_Formula>
C16H27N3O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.096831

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
    0.3690    2.7103    0.0000 N   0  0
    0.0690    1.4586    0.0000 C   0  0  1  0  0  0
   -0.8931    2.7103    0.0000 C   0  0
    0.3690    3.4414    0.0000 C   0  0
   -0.1517    0.7793    0.0000 C   0  0  1  0  0  0
   -0.5276    1.8897    0.0000 O   0  0
   -0.8931    3.4414    0.0000 C   0  0
   -1.5276    2.3414    0.0000 N   0  0
   -0.2621    3.8069    0.0000 N   0  0
   -0.8862    0.7793    0.0000 C   0  0  1  0  0  0
    0.2759    0.1966    0.0000 O   0  0
   -1.1172    1.4690    0.0000 C   0  0  1  0  0  0
   -1.5276    3.8034    0.0000 C   0  0
   -2.1517    2.7103    0.0000 C   0  0
   -1.2586    0.2621    0.0000 O   0  0
   -1.7931    1.6793    0.0000 C   0  0
   -2.1517    3.4414    0.0000 N   0  0
   -1.5310    4.5241    0.0000 N   0  0
   -2.0241    0.2655    0.0000 P   0  0
   -2.8310    1.1966    0.0000 O   0  0
   -1.9690    0.9517    0.0000 O   0  0
   -2.7138    0.2724    0.0000 O   0  0
   -2.0310   -0.4586    0.0000 O   0  0
   -3.9310    1.2000    0.0000 P   0  0
   -3.9310   -0.3276    0.0000 O   0  0
   -3.9276    1.9310    0.0000 O   0  0
   -4.6241    1.1966    0.0000 O   0  0
   -3.9276   -1.8000    0.0000 P   0  0
   -3.1759   -1.7828    0.0000 O   0  0
   -3.9414   -2.6552    0.0000 O   0  0
   -4.6517   -1.7862    0.0000 O   0  0
   -2.5517   -1.4241    0.0000 C   0  0
   -1.9276   -1.7862    0.0000 C   0  0
   -1.1276   -1.4000    0.0000 C   0  0
   -1.9172   -2.3966    0.0000 C   0  0
   -1.9138   -1.0103    0.0000 C   0  0
   -0.5000   -1.7621    0.0000 C   0  0
   -1.1276   -0.6793    0.0000 O   0  0
    0.1241   -1.4000    0.0000 N   0  0
   -0.5000   -2.4828    0.0000 O   0  0
    0.7483   -1.7621    0.0000 C   0  0
    1.3724   -1.4000    0.0000 C   0  0
    2.0000   -1.7621    0.0000 C   0  0
    2.6241   -1.4000    0.0000 N   0  0
    2.0000   -2.4828    0.0000 O   0  0
    3.2483   -1.7621    0.0000 C   0  0
    3.8759   -1.4000    0.0000 C   0  0
    4.5000   -1.7586    0.0000 S   0  0
    5.1241   -1.4034    0.0000 C   0  0
    5.7483   -1.7655    0.0000 C   0  0
    5.1241   -0.6828    0.0000 O   0  0
    6.3724   -1.4034    0.0000 C   0  0  1  0  0  0
    7.0000   -1.7655    0.0000 C   0  0
    6.3724   -0.6828    0.0000 O   0  0
    6.9965   -2.4862    0.0000 O   0  0
    7.6241   -1.4000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  6
 53 55  1  0
 53 56  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C04348
HMDB01021

> <Synonyms>
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA
 (3S)-3-Carboxy-3-hydroxypropionyl-CoA
 L-Malyl-CoA
 Malyl-CoA
Malyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(=O)O

> <MMDid>
2945

> <Molecular_Formula>
C25H40N7O20P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.126175

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   17.3956  -17.5675    0.0000 C   0  0  1  0  0  0
   18.6054  -16.8725    0.0000 C   0  0
   16.1790  -16.8725    0.0000 C   0  0
   17.3956  -18.9705    0.0000 O   0  0
   19.8154  -17.5675    0.0000 C   0  0
   14.9692  -17.5675    0.0000 C   0  0
   16.1790  -15.4695    0.0000 O   0  0
   21.0318  -16.8725    0.0000 C   0  0
   19.8154  -18.9705    0.0000 O   0  0
   13.7526  -16.8725    0.0000 O   0  0
   22.2418  -17.5741    0.0000 O   0  0
   21.0254  -15.4695    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
  8 12  2  0
M  END
> <Source_Id>
C04349

> <Synonyms>
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate
 3-Deoxy-D-glycero-2,5-hexodiulosonate
 2,5-Diketo-3-deoxy-D-gluconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4S)-4,6-Dihydroxy-2,5-dioxohexanoate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)CC(=O)C(=O)O

> <MMDid>
2946

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.3342  -17.2326    0.0000 C   0  0
   16.1371  -17.9267    0.0000 C   0  0
   18.5504  -17.9267    0.0000 C   0  0
   17.3342  -15.8510    0.0000 C   0  0
   16.1371  -19.3275    0.0000 C   0  0
   18.5504  -19.3275    0.0000 C   0  0
   18.5314  -15.1504    0.0000 C   0  0
   17.3342  -20.0344    0.0000 C   0  0
   18.5249  -13.7688    0.0000 N   0  0
   17.3342  -21.4162    0.0000 O   0  0
   19.7985  -13.0047    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C04350
C05602

> <Synonyms>
(E)-4-Hydroxyphenylacetaldehyde-oxime
4-Hydroxyphenylacetaldoxime
 4-Hydroxyphenylacetaldehyde oxime

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(E)-4-Hydroxyphenylacetaldehyde-oxime

> <Canonical_Smiles>
O\N=C\Cc1ccc(O)cc1

> <MMDid>
2947

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   14.3474  -17.2480    0.0000 C   0  0
   14.3474  -18.6501    0.0000 C   0  0
   15.5646  -19.3512    0.0000 C   0  0
   16.7747  -18.6501    0.0000 C   0  0
   16.7747  -17.2480    0.0000 C   0  0
   15.5646  -16.5469    0.0000 C   0  0
   17.9802  -16.5469    0.0000 C   0  0  2  0  0  0
   19.1912  -17.2408    0.0000 C   0  0
   20.4021  -16.5398    0.0000 N   0  0
   21.6130  -17.2337    0.0000 C   0  0
   17.9758  -15.1448    0.0000 O   0  0
   19.1942  -18.7830    0.0000 C   0  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  2  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  7 11  1  1
  5  6  2  0
  8 12  1  0
M  END
> <Source_Id>
C04351

> <Synonyms>
(R)-2-Methylimino-1-phenylpropan-1-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-Methylimino-1-phenylpropan-1-ol

> <Canonical_Smiles>
C\N=C(/C)\[C@H](O)c1ccccc1

> <MMDid>
2948

> <Molecular_Formula>
C10H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.099714

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   16.6321  -15.2679    0.0000 C   0  0  2  0  0  0
   15.4560  -15.9460    0.0000 C   0  0
   17.8017  -15.9460    0.0000 C   0  0
   16.6321  -13.9176    0.0000 O   0  0
   14.2863  -15.2679    0.0000 C   0  0
   15.7546  -17.3227    0.0000 C   0  0
   14.5227  -17.0707    0.0000 C   0  0
   19.2267  -15.1932    0.0000 N   0  0
   17.8017  -17.2962    0.0000 O   0  0
   13.0402  -15.8760    0.0000 O   0  0
   20.8941  -15.9025    0.0000 C   0  0
   11.6901  -15.8760    0.0000 P   0  0
   22.0703  -15.2242    0.0000 C   0  0
   10.3336  -15.8760    0.0000 O   0  0
   11.6901  -14.5196    0.0000 O   0  0
   11.6901  -17.2262    0.0000 O   0  0
   23.2399  -15.9025    0.0000 C   0  0
   23.2648  -17.4332    0.0000 N   0  0
   24.4097  -15.2181    0.0000 O   0  0
   23.2150  -18.8331    0.0000 C   0  0  2  0  0  0
   24.4905  -19.2811    0.0000 C   0  0
   22.1013  -19.5860    0.0000 C   0  0
   25.5920  -18.4971    0.0000 O   0  0
   24.4905  -20.6126    0.0000 O   0  0
   21.0372  -18.8020    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 20 18  1  6
 20 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
M  END
> <Source_Id>
C04352
HMDB01117

> <Synonyms>
(R)-4'-Phosphopantothenoyl-L-cysteine
 N-[(R)-4'-Phosphopantothenoyl]-L-cysteine
4-Phosphopantothenoylcysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-4'-Phosphopantothenoyl-L-cysteine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O

> <MMDid>
2949

> <Molecular_Formula>
C12H23N2O9PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.086191

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.0117  -17.3044    0.0000 C   0  0
   16.8314  -17.9888    0.0000 C   0  0
   19.2109  -17.9888    0.0000 C   0  0
   18.0117  -15.9421    0.0000 C   0  0
   16.8314  -19.3700    0.0000 C   0  0
   19.2109  -19.3700    0.0000 C   0  0
   19.1919  -15.2577    0.0000 C   0  0
   18.0117  -20.0669    0.0000 C   0  0
   19.1857  -13.8891    0.0000 N   0  0
   18.0117  -21.4356    0.0000 O   0  0
   17.7040  -13.1167    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C04353

> <Synonyms>
(Z)-4-Hydroxyphenylacetaldehyde-oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-4-Hydroxyphenylacetaldehyde-oxime

> <Canonical_Smiles>
O\N=C/Cc1ccc(O)cc1

> <MMDid>
2950

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   16.7763  -17.9586    0.0000 C   0  0  2  0  0  0
   17.9900  -17.2649    0.0000 O   0  0
   15.5561  -17.2586    0.0000 O   0  0
   16.7763  -19.3586    0.0000 C   0  0  1  0  0  0
   19.2037  -16.5650    0.0000 C   0  0  2  0  0  0
   14.3487  -17.9586    0.0000 C   0  0  1  0  0  0
   15.5561  -20.0585    0.0000 C   0  0  2  0  0  0
   17.9900  -20.0585    0.0000 O   0  0
   20.4239  -17.2649    0.0000 C   0  0  2  0  0  0
   19.2037  -15.1649    0.0000 C   0  0  1  0  0  0
   14.3487  -19.3586    0.0000 C   0  0  2  0  0  0
   13.1478  -17.2586    0.0000 C   0  0
   15.5561  -21.4521    0.0000 O   0  0
   21.6313  -16.5650    0.0000 C   0  0  1  0  0  0
   20.4239  -18.6585    0.0000 O   0  0
   20.4239  -14.4650    0.0000 O   0  0
   17.9900  -14.4650    0.0000 O   0  0
   13.1478  -20.0585    0.0000 O   0  0
   12.0818  -18.1640    0.0000 O   0  0
   13.1607  -15.7815    0.0000 O   0  0
   21.6313  -15.1649    0.0000 C   0  0  2  0  0  0
   22.8322  -17.2649    0.0000 O   0  0
   22.8322  -14.4650    0.0000 C   0  0
   23.8982  -15.3705    0.0000 O   0  0
   22.8259  -13.0971    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
  9 15  1  6
 10 16  1  0
 10 17  1  6
 11 18  1  6
 12 19  1  0
 12 20  2  0
 14 21  1  0
 14 22  1  1
 21 23  1  6
 23 24  1  0
 23 25  2  0
  7 11  1  0
 16 21  1  0
M  END
> <Source_Id>
C04354

> <Synonyms>
1,2-beta-D-Glucuronosyl-D-glucuronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-beta-D-Glucuronosyl-D-glucuronate

> <Canonical_Smiles>
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C(=O)O

> <MMDid>
2951

> <Molecular_Formula>
C12H18O13

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.074745

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    0.8448   -1.8931    0.0000 P   0  0
    0.1000   -1.8931    0.0000 O   0  0
    0.8448   -1.1448    0.0000 O   0  0
    1.5966   -1.8931    0.0000 O   0  0
    0.8448   -2.6448    0.0000 O   0  0
   -0.5483   -1.5172    0.0000 C   0  0
   -0.5483   -0.7069    0.0000 C   0  0
   -0.5379    0.0448    0.0000 C   0  0
    0.2000   -0.7069    0.0000 O   0  0
   -0.5379    0.7931    0.0000 C   0  0
    0.2138    0.0448    0.0000 O   0  0
   -0.5379    1.5448    0.0000 C   0  0
    0.2138    0.7931    0.0000 O   0  0
   -0.5379    2.2931    0.0000 C   0  0
   -1.2862    1.5448    0.0000 O   0  0
   -0.5379    3.0448    0.0000 C   0  0
    0.2138    2.2931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C04359
1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE

> <Synonyms>
1-Deoxy-D-altro-heptulose 7-phosphate
1-deoxy-D-altro-heptulose-7-phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Deoxy-D-altro-heptulose 7-phosphate

> <Canonical_Smiles>
CC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
2952

> <Molecular_Formula>
C7H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.045372

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    0.0414   -0.0793    0.0000 C   0  0  1  0  0  0
    0.0414   -0.8379    0.0000 C   0  0  1  0  0  0
   -0.6172    0.2966    0.0000 O   0  0
    0.6897    0.2966    0.0000 O   0  0
   -0.6172   -1.2207    0.0000 C   0  0  2  0  0  0
    0.6931   -1.2138    0.0000 O   0  0
   -1.2655   -0.0793    0.0000 C   0  0  1  0  0  0
    1.0724    0.9448    0.0000 C   0  0
   -1.2655   -0.8379    0.0000 C   0  0  1  0  0  0
   -0.6207   -1.9724    0.0000 O   0  0
    1.3448   -1.5828    0.0000 C   0  0
   -1.9172    0.2966    0.0000 C   0  0
    1.8207    0.9345    0.0000 C   0  0
    0.7069    1.6000    0.0000 O   0  0
   -1.9172   -1.2103    0.0000 O   0  0
    1.3448   -2.3345    0.0000 C   0  0
    1.9931   -1.2103    0.0000 O   0  0
   -1.9138    1.0414    0.0000 O   0  0
    2.1862    0.2793    0.0000 C   0  0
    2.2069    1.5862    0.0000 C   0  0
    0.6966   -2.7103    0.0000 C   0  0
    2.0035   -2.7103    0.0000 C   0  0
   -1.9138    1.7931    0.0000 C   0  0
    2.9448    0.2655    0.0000 C   0  0
    2.9655    1.5724    0.0000 C   0  0
    0.6966   -3.4690    0.0000 C   0  0
    2.0035   -3.4690    0.0000 C   0  0
   -2.5655    2.1655    0.0000 C   0  0
   -1.2655    2.1724    0.0000 O   0  0
    3.3379    0.9103    0.0000 C   0  0
    3.3069   -0.3897    0.0000 O   0  0
    3.3483    2.2172    0.0000 O   0  0
    1.3448   -3.8517    0.0000 C   0  0
    0.0448   -3.8379    0.0000 O   0  0
    2.6552   -3.8414    0.0000 O   0  0
   -2.5655    2.9138    0.0000 C   0  0
   -3.2172    1.7828    0.0000 C   0  0
    4.0862    0.8966    0.0000 O   0  0
    1.3448   -4.6000    0.0000 O   0  0
   -3.2241    3.2931    0.0000 C   0  0
   -3.8759    2.1586    0.0000 C   0  0
   -3.8793    2.9207    0.0000 C   0  0
   -3.2207    4.0414    0.0000 O   0  0
   -4.5241    1.7828    0.0000 O   0  0
   -4.5276    3.2966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  2  0
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 16 21  2  0
 16 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  2  0
 23 28  1  0
 23 29  2  0
 24 30  2  0
 24 31  1  0
 25 32  1  0
 26 33  2  0
 26 34  1  0
 27 35  1  0
 28 36  2  0
 28 37  1  0
 30 38  1  0
 33 39  1  0
 36 40  1  0
 37 41  2  0
 40 42  2  0
 40 43  1  0
 41 44  1  0
 42 45  1  0
  7  9  1  0
 25 30  1  0
 27 33  1  0
 41 42  1  0
M  END
> <Source_Id>
C04360

> <Synonyms>
1-O,2-O,6-O-Trigalloyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O,2-O,6-O-Trigalloyl-beta-D-glucose

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@@H]1COC(=O)c4cc(O)c(O)c(O)c4

> <MMDid>
2953

> <Molecular_Formula>
C27H24O18

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.09627

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   17.9971  -18.2410    0.0000 C   0  0
   17.9971  -19.6406    0.0000 C   0  0
   16.7900  -17.5476    0.0000 C   0  0
   19.2042  -17.5413    0.0000 C   0  0
   16.7837  -20.3342    0.0000 C   0  0
   16.7708  -16.1158    0.0000 C   0  0
   20.4111  -18.2410    0.0000 C   0  0
   15.5766  -19.6406    0.0000 C   0  0
   18.0291  -15.4738    0.0000 C   0  0
   20.4111  -19.6406    0.0000 O   0  0
   21.6182  -17.5413    0.0000 O   0  0
   15.5829  -18.2410    0.0000 O   0  0
   14.3695  -20.3405    0.0000 O   0  0
   19.2234  -16.1929    0.0000 O   0  0
   18.0485  -14.0742    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  2  0
M  END
> <Source_Id>
C04366

> <Synonyms>
3-(2-Carboxyethenyl)-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2-Carboxyethenyl)-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C(=CC(=O)O)\C=C/C(=O)O

> <MMDid>
2954

> <Molecular_Formula>
C9H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.03209

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   17.4091  -17.9699    0.0000 C   0  0
   17.4025  -16.5665    0.0000 C   0  0
   16.1987  -18.6652    0.0000 C   0  0
   18.6194  -18.6652    0.0000 C   0  0
   16.1987  -15.8584    0.0000 C   0  0
   14.9883  -17.9699    0.0000 C   0  0
   19.8296  -17.9699    0.0000 C   0  0
   14.9820  -16.5665    0.0000 C   0  0
   16.1987  -14.4550    0.0000 I   0  0
   13.7782  -18.6717    0.0000 I   0  0
   21.0465  -18.6652    0.0000 C   0  0
   19.8296  -16.5665    0.0000 O   0  0
   13.7716  -15.8713    0.0000 O   0  0
   21.0400  -20.0688    0.0000 O   0  0
   22.2567  -17.9636    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  8  2  0
M  END
> <Source_Id>
C04367

> <Synonyms>
3-(3,5-Diiodo-4-hydroxyphenyl)lactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(3,5-Diiodo-4-hydroxyphenyl)lactate

> <Canonical_Smiles>
OC(Cc1cc(I)c(O)c(I)c1)C(=O)O

> <MMDid>
2955

> <Molecular_Formula>
C9H8I2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.851196

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   16.7794  -16.1795    0.0000 C   0  0
   16.7794  -14.7751    0.0000 C   0  0
   15.5683  -16.8815    0.0000 C   0  0
   17.9841  -16.8752    0.0000 C   0  0
   17.9968  -14.0794    0.0000 C   0  0
   15.5683  -14.0794    0.0000 N   0  0
   15.5554  -18.2794    0.0000 C   0  0
   17.9646  -18.3117    0.0000 C   0  0
   19.2078  -14.7751    0.0000 C   0  0
   16.7794  -18.9816    0.0000 C   0  0
   19.2015  -16.2495    0.0000 O   0  0
   20.4189  -14.0731    0.0000 O   0  0
   16.7859  -20.3793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
  8 10  2  0
M  END
> <Source_Id>
C04368
HMDB03831

> <Synonyms>
3-Amino-3-(4-hydroxyphenyl)propanoate
 beta-Tyrosine
Beta-Tyrosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Amino-3-(4-hydroxyphenyl)propanoate

> <Canonical_Smiles>
NC(CC(=O)O)c1ccc(O)cc1

> <MMDid>
2956

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   18.0375  -17.2200    0.0000 C   0  0
   19.2474  -17.9215    0.0000 C   0  0
   16.8277  -17.9215    0.0000 C   0  0
   18.0375  -15.8171    0.0000 C   0  0
   19.2474  -19.3879    0.0000 O   0  0
   20.4637  -17.2200    0.0000 O   0  0
   15.6113  -17.2200    0.0000 S   0  0
   19.2474  -15.1221    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
M  END
> <Source_Id>
C04371

> <Synonyms>
3-Mercapto-2-mercaptomethylpropanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Mercapto-2-mercaptomethylpropanoate

> <Canonical_Smiles>
OC(=O)C(CS)CS

> <MMDid>
2957

> <Molecular_Formula>
C4H8O2S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.996572

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   19.3698  -17.9904    0.0000 C   0  0  2  0  0  0
   18.1472  -17.2738    0.0000 C   0  0  1  0  0  0
   20.6332  -17.2975    0.0000 C   0  0  1  0  0  0
   19.4228  -19.4474    0.0000 C   0  0
   16.9178  -17.9802    0.0000 C   0  0  2  0  0  0
   18.1573  -15.8440    0.0000 C   0  0
   20.6705  -15.8678    0.0000 C   0  0  2  0  0  0
   22.0087  -17.7560    0.0000 C   0  0
   18.1968  -20.1401    0.0000 C   0  0
   16.9606  -19.3998    0.0000 C   0  0  2  0  0  0
   15.6646  -17.2568    0.0000 C   0  0
   16.9279  -16.5368    0.0000 C   0  0
   19.4105  -15.1376    0.0000 C   0  0
   22.0290  -15.4229    0.0000 C   0  0
   20.6766  -14.4244    0.0000 C   0  0
   22.8577  -16.5945    0.0000 C   0  0
   15.6306  -20.1197    0.0000 C   0  0
   14.4080  -17.9598    0.0000 C   0  0
   22.5045  -14.0576    0.0000 O   0  0
   14.4080  -19.4134    0.0000 C   0  0  1  0  0  0
   13.1446  -20.1129    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  6
 11 18  1  0
 14 19  2  0
 17 20  1  0
 20 21  1  6
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C04373
HMDB00490
LMST02020059
M_ahandrostan_r

> <Synonyms>
3alpha-Hydroxy-5beta-androstan-17-one
 Etiocholan-3alpha-ol-17-one
 3alpha-Hydroxyetiocholan-17-one
Etiocholanolone
LMST02020059
3alpha-Hydroxy-5beta-androstan-17-one

> <Source>
KEGG_Compound
HMDB
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-androstan-17-one

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
2958

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
    0.3897   -0.5034    0.0000 C   0  0  2  0  0  0
   -0.0966   -0.1517    0.0000 O   0  0
    0.2034   -1.0759    0.0000 C   0  0
    0.9034   -0.1966    0.0000 N   0  0
   -0.5828   -0.5034    0.0000 C   0  0  1  0  0  0
   -0.3966   -1.0759    0.0000 C   0  0
    0.4931   -1.5931    0.0000 O   0  0
    1.0517    0.3828    0.0000 C   0  0
   -1.1069   -0.2000    0.0000 C   0  0
   -0.7069   -1.5931    0.0000 O   0  0
    1.6310    0.5345    0.0000 C   0  0
    0.6276    0.8069    0.0000 O   0  0
   -1.2655    0.3828    0.0000 O   0  0
    1.7828    1.1138    0.0000 N   0  0
   -1.8655    0.3862    0.0000 P   0  0
    2.3621    1.2724    0.0000 C   0  0
   -2.4655    0.3897    0.0000 O   0  0
   -1.8690    0.9862    0.0000 O   0  0
   -1.8690   -0.2138    0.0000 O   0  0
    2.7828    0.8517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  2  0
  5  6  1  0
M  END
> <Source_Id>
C04376

> <Synonyms>
5'-Phosphoribosyl-N-formylglycinamide
 N-Formyl-GAR
 N-Formylglycinamide ribonucleotide
 N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Phosphoribosyl-N-formylglycinamide

> <Canonical_Smiles>
OC1C(O)[C@H](NC(=O)CNC=O)O[C@@H]1COP(=O)(O)O

> <MMDid>
2959

> <Molecular_Formula>
C8H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.05152

$$$$

  SciTegic01210910582D

 54 58  0  0  1  0            999 V2000
    3.6542   -6.5625    0.0000 N   0  0
    4.3600   -6.1457    0.0000 C   0  0
    4.3600   -5.3163    0.0000 C   0  0
    5.0643   -6.5583    0.0000 C   0  0
    5.0643   -4.9112    0.0000 C   0  0
    5.7762   -6.1457    0.0000 C   0  0
    5.7762   -5.3163    0.0000 C   0  0
    6.4812   -4.9112    0.0000 C   0  0
    7.1939   -5.3128    0.0000 C   0  0  1  0  0  0
    7.8948   -4.9036    0.0000 C   0  0  1  0  0  0
    7.1939   -6.1271    0.0000 O   0  0
    8.6032   -5.3128    0.0000 C   0  0  1  0  0  0
    7.8948   -4.0894    0.0000 O   0  0
    9.3082   -4.9001    0.0000 C   0  0
    8.6032   -6.1236    0.0000 O   0  0
   10.0125   -5.3052    0.0000 O   0  0
   10.7867   -5.0495    0.0000 C   0  0  1  0  0  0
   11.4475   -5.5277    0.0000 O   0  0
   11.0424   -4.2753    0.0000 C   0  0  1  0  0  0
   12.1055   -5.0570    0.0000 C   0  0  1  0  0  0
   11.8566   -4.2753    0.0000 C   0  0  1  0  0  0
   10.5642   -3.6146    0.0000 O   0  0
   12.8797   -5.3128    0.0000 C   0  0
   12.3426   -3.6180    0.0000 O   0  0
   13.0400   -6.1125    0.0000 O   0  0
   13.8542   -6.1125    0.0000 P   0  0
   14.6726   -6.1125    0.0000 O   0  0
   13.8508   -5.2941    0.0000 O   0  0
   13.8508   -6.9233    0.0000 O   0  0
   15.4467   -6.3682    0.0000 C   0  0  1  0  0  0
   15.6071   -7.1680    0.0000 C   0  0
   16.0530   -5.8277    0.0000 C   0  0
   15.0051   -7.7085    0.0000 C   0  0
   16.8271   -6.0870    0.0000 O   0  0
   15.8926   -5.0315    0.0000 O   0  0
   15.1655   -8.5082    0.0000 C   0  0
   14.5558   -9.0487    0.0000 O   0  0
   15.9437   -8.7598    0.0000 O   0  0
    1.5293   -8.6241    0.0000 C   0  0
    1.5293   -7.7988    0.0000 C   0  0
    2.2447   -9.0326    0.0000 N   0  0
    0.8098   -9.0402    0.0000 N   0  0
    2.2413   -7.3786    0.0000 N   0  0
    0.8098   -7.3897    0.0000 C   0  0
    2.9684   -8.6276    0.0000 C   0  0  2  0  0  0
    0.1089   -8.6241    0.0000 C   0  0
    2.9608   -7.7913    0.0000 C   0  0  2  0  0  0
    2.2378   -6.5602    0.0000 C   0  0
    0.1089   -7.7988    0.0000 N   0  0
    0.8098   -6.5712    0.0000 O   0  0
    3.6727   -9.0292    0.0000 C   0  0
   -0.5879   -9.0258    0.0000 N   0  0
    3.6616   -7.3820    0.0000 C   0  0  1  0  0  0
    4.3746   -7.7856    0.0000 C   0  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  6
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 36 37  1  0
 36 38  2  0
  6  7  2  0
 20 21  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  1  1
 39 40  2  0
 39 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  2  0
 47 43  1  1
 43 48  1  0
 44 49  1  0
 44 50  2  0
 45 51  1  6
 46 52  1  0
 47 53  1  0
 45 47  1  0
 46 49  1  0
 14 16  1  0
 53  1  1  0
 48  1  1  0
 17 16  1  6
 53 54  1  6
M  END
> <Source_Id>
C04377

> <Synonyms>
5,10-Methylenetetrahydromethanopterin
 N5,N10-Methylenetetrahydromethanopterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-Methylenetetrahydromethanopterin

> <Canonical_Smiles>
C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N

> <MMDid>
2960

> <Molecular_Formula>
C31H45N6O16P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.262971

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   20.0181  -15.1530    0.0000 C   0  0
   21.2997  -15.5638    0.0000 N   0  0
   20.0181  -13.8040    0.0000 C   0  0
   18.8530  -15.8336    0.0000 C   0  0
   20.4607  -18.8619    0.0000 C   0  0  2  0  0  0
   22.0847  -14.4846    0.0000 C   0  0
   21.3058  -13.3930    0.0000 N   0  0
   18.8530  -13.1416    0.0000 N   0  0
   17.6940  -15.1530    0.0000 N   0  0
   18.8469  -16.9486    0.0000 N   0  0
   19.3692  -18.0893    0.0000 O   0  0
   20.0437  -20.1436    0.0000 C   0  0  1  0  0  0
   17.6940  -13.8040    0.0000 C   0  0
   18.3022  -18.8619    0.0000 C   0  0  1  0  0  0
   18.7069  -20.1436    0.0000 C   0  0  1  0  0  0
   20.8286  -21.2166    0.0000 O   0  0
   17.0328  -18.4449    0.0000 C   0  0
   17.9159  -21.2166    0.0000 O   0  0
   16.7630  -17.1450    0.0000 O   0  0
   15.4200  -17.1388    0.0000 P   0  0
   14.0893  -17.1388    0.0000 O   0  0
   15.4200  -15.8080    0.0000 O   0  0
   15.4140  -18.4755    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  8 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  6
 14 17  1  1
 15 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  6  7  2  0
  9 13  1  0
 14 15  1  0
M  END
> <Source_Id>
C04378

> <Synonyms>
7-alpha-D-Ribosyladenine 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-alpha-D-Ribosyladenine 5'-phosphate

> <Canonical_Smiles>
Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c12

> <MMDid>
2961

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   17.8930  -17.8899    0.0000 C   0  0  1  0  0  0
   17.9177  -16.5486    0.0000 C   0  0  2  0  0  0
   19.0808  -18.5668    0.0000 C   0  0  2  0  0  0
   16.7241  -18.5791    0.0000 C   0  0  2  0  0  0
   16.8187  -17.2008    0.0000 O   0  0
   19.0685  -15.8286    0.0000 C   0  0
   20.3321  -17.8776    0.0000 C   0  0  1  0  0  0
   19.0931  -19.9267    0.0000 C   0  0
   16.7241  -19.9328    0.0000 C   0  0
   15.5487  -17.9085    0.0000 C   0  0
   15.7826  -17.1885    0.0000 C   0  0
   20.2683  -16.5054    0.0000 C   0  0  1  0  0  0
   22.6373  -17.8839    0.0000 C   0  0
   17.9054  -20.6098    0.0000 C   0  0
   15.5487  -20.6159    0.0000 C   0  0
   14.3920  -18.5791    0.0000 C   0  0
   21.4619  -15.8225    0.0000 C   0  0  2  0  0  0
   20.1206  -15.0472    0.0000 C   0  0
   22.6434  -16.5177    0.0000 C   0  0
   14.3920  -19.9328    0.0000 C   0  0
   21.4619  -14.4811    0.0000 C   0  0
   13.2289  -20.5973    0.0000 O   0  0
   20.3052  -13.8104    0.0000 C   0  0
   22.6250  -13.8227    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  0
  4 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 17 21  1  1
 20 22  2  0
 21 23  1  0
 21 24  2  0
  2  5  1  6
  7 12  1  0
  9 14  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C04379

> <Synonyms>
9,11alpha-Epoxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,11alpha-Epoxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]35O[C@@H]5C[C@]12C

> <MMDid>
2962

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   24.3146  -16.8898    0.0000 N   0  0
   23.0097  -16.4716    0.0000 C   0  0
   23.6092  -18.9439    0.0000 C   0  0  2  0  0  0
   25.1138  -15.7973    0.0000 C   0  0
   23.0097  -15.0981    0.0000 C   0  0
   21.8236  -17.1708    0.0000 N   0  0
   22.4854  -18.1322    0.0000 O   0  0
   23.1971  -20.2237    0.0000 C   0  0  1  0  0  0
   24.3209  -14.6797    0.0000 N   0  0
   21.8236  -14.4238    0.0000 C   0  0
   20.6435  -16.4716    0.0000 C   0  0
   21.3866  -18.9252    0.0000 C   0  0  1  0  0  0
   21.8173  -20.2237    0.0000 C   0  0  1  0  0  0
   24.0024  -21.2464    0.0000 O   0  0
   20.6435  -15.0981    0.0000 N   0  0
   21.8173  -13.0627    0.0000 N   0  0
   20.0317  -17.7701    0.0000 C   0  0
   21.0369  -21.2589    0.0000 O   0  0
   19.0640  -18.7317    0.0000 O   0  0
   17.7030  -18.7317    0.0000 P   0  0
   16.3482  -18.7317    0.0000 O   0  0
   17.6967  -20.0865    0.0000 O   0  0
   17.7030  -17.3707    0.0000 O   0  0
   14.9872  -18.7317    0.0000 P   0  0
   13.6323  -18.7317    0.0000 O   0  0
   14.9808  -20.0865    0.0000 O   0  0
   14.9872  -17.3707    0.0000 O   0  0
   12.2713  -18.7317    0.0000 P   0  0
   10.9228  -18.7317    0.0000 O   0  0
   12.2650  -20.0865    0.0000 O   0  0
   12.2713  -17.3707    0.0000 S   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C04380

> <Synonyms>
Adenosine 5'-(gamma-thio)triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine 5'-(gamma-thio)triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=S)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
2963

> <Molecular_Formula>
C10H16N5O12P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.972907

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   28.0720  -20.9064    0.0000 C   0  0  1  0  0  0
   28.4803  -19.6572    0.0000 C   0  0  2  0  0  0
   26.7624  -20.9064    0.0000 C   0  0  2  0  0  0
   29.7476  -22.0058    0.0000 O   0  0
   30.0120  -18.2997    0.0000 O   0  0
   27.4113  -18.8944    0.0000 O   0  0
   26.3662  -19.6572    0.0000 C   0  0  1  0  0  0
   25.4593  -21.6333    0.0000 C   0  0
   28.6665  -24.0778    0.0000 C   0  0  1  0  0  0
   29.9819  -16.6779    0.0000 C   0  0  2  0  0  0
   25.1228  -19.2487    0.0000 C   0  0
   24.3359  -20.9665    0.0000 O   0  0
   28.6665  -25.3991    0.0000 C   0  0  2  0  0  0
   27.5192  -23.4233    0.0000 O   0  0
   28.8526  -16.0113    0.0000 C   0  0  2  0  0  0
   31.1291  -16.0113    0.0000 C   0  0  1  0  0  0
   27.5192  -26.0659    0.0000 C   0  0  1  0  0  0
   26.3901  -24.0778    0.0000 C   0  0  2  0  0  0
   28.8526  -14.6899    0.0000 C   0  0  1  0  0  0
   27.0269  -16.8280    0.0000 N   0  0
   31.1291  -14.6899    0.0000 C   0  0  2  0  0  0
   32.2583  -16.6600    0.0000 O   0  0
   26.3901  -25.3991    0.0000 C   0  0  2  0  0  0
   27.5192  -27.3753    0.0000 O   0  0
   25.2610  -23.4233    0.0000 C   0  0
   29.9819  -14.0351    0.0000 C   0  0  2  0  0  0
   27.9384  -13.9589    0.0000 O   0  0
   25.8976  -16.1734    0.0000 C   0  0
   32.2583  -14.0292    0.0000 O   0  0
   25.2548  -26.0480    0.0000 O   0  0
   24.1257  -24.0778    0.0000 O   0  0
   29.9759  -12.7258    0.0000 N   0  0
   24.7625  -16.8220    0.0000 N   0  0
   25.9036  -14.8642    0.0000 N   0  0
   28.8468  -12.0771    0.0000 C   0  0
   28.8407  -10.7738    0.0000 N   0  0
   27.7175  -12.7318    0.0000 N   0  0
   29.8708  -26.0922    0.0000 N   0  0
   31.0774  -25.3930    0.0000 C   0  0
   22.9359  -20.9665    0.0000 P   0  0
   22.9359  -19.5664    0.0000 O   0  0
   21.5359  -20.9665    0.0000 O   0  0
   22.9359  -22.3665    0.0000 O   0  0
   26.7624  -22.3064    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
 12 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
  3 44  1  0
M  END
> <Source_Id>
C04382

> <Synonyms>
Dihydrostreptomycin 3'alpha-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrostreptomycin 3'alpha-phosphate

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)COP(=O)(O)O

> <MMDid>
2964

> <Molecular_Formula>
C21H42N7O15P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.247655

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   30.8015  -19.0715    0.0000 C   0  0
   30.8015  -20.4665    0.0000 C   0  0
   32.0877  -18.3742    0.0000 C   0  0
   29.5986  -18.3742    0.0000 O   0  0
   29.5986  -21.1576    0.0000 C   0  0
   31.9981  -21.1576    0.0000 O   0  0
   32.0877  -16.9857    0.0000 C   0  0
   33.2907  -19.0715    0.0000 C   0  0
   28.3893  -19.0715    0.0000 C   0  0
   28.3893  -20.4665    0.0000 C   0  0
   29.5923  -22.5525    0.0000 O   0  0
   33.4825  -22.1685    0.0000 C   0  0  2  0  0  0
   33.2907  -16.2881    0.0000 C   0  0
   34.5000  -18.3742    0.0000 C   0  0
   27.1863  -18.3742    0.0000 C   0  0
   27.1863  -21.1576    0.0000 C   0  0
   34.6855  -21.4710    0.0000 O   0  0
   33.4825  -23.5571    0.0000 C   0  0  1  0  0  0
   34.5000  -16.9857    0.0000 C   0  0
   26.0345  -19.0525    0.0000 C   0  0
   26.0470  -20.4665    0.0000 C   0  0
   35.8886  -22.1685    0.0000 C   0  0  1  0  0  0
   34.6855  -24.2544    0.0000 C   0  0  2  0  0  0
   32.2733  -24.2544    0.0000 O   0  0
   35.8886  -23.5571    0.0000 C   0  0  2  0  0  0
   37.0978  -21.4710    0.0000 C   0  0
   34.6855  -25.6430    0.0000 O   0  0
   37.0978  -24.2544    0.0000 O   0  0
   38.3198  -22.1771    0.0000 O   0  0
   39.5045  -21.4936    0.0000 C   0  0
   40.6967  -22.1825    0.0000 C   0  0
   39.5050  -20.0902    0.0000 O   0  0
   41.8861  -21.4963    0.0000 C   0  0
   43.0759  -22.1839    0.0000 O   0  0
   41.8867  -20.0903    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  6
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  6
 25 28  1  1
  9 10  2  0
 14 19  1  0
 20 21  1  0
 23 25  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Source_Id>
C04385

> <Synonyms>
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=C(Oc3ccccc3C2=O)c4ccccc4)[C@H](O)[C@H]1O

> <MMDid>
2965

> <Molecular_Formula>
C24H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.116215

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    0.8897    0.0966    0.0000 C   0  0  2  0  0  0
    0.2448    0.4690    0.0000 C   0  0
    0.8862   -0.6517    0.0000 N   0  0
    1.5345    0.4724    0.0000 C   0  0
   -0.4000    0.0931    0.0000 C   0  0
    1.5310   -1.0276    0.0000 C   0  0
    2.1828    0.1034    0.0000 O   0  0
    1.5310    1.2241    0.0000 O   0  0
   -1.0483    0.4655    0.0000 C   0  0
    2.1793   -0.6517    0.0000 C   0  0
    1.5276   -1.7759    0.0000 O   0  0
   -1.6931    0.0897    0.0000 C   0  0  1  0  0  0
   -2.3379    0.4621    0.0000 C   0  0
   -1.6965   -0.6621    0.0000 N   0  0
   -2.9862    0.0862    0.0000 O   0  0
   -2.3448    1.2103    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  1  6
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C04390

> <Synonyms>
N6-Acetyl-LL-2,6-diaminoheptanedioate
 N2-Acetyl-LL-2,6-diaminoheptanedioate
 N6-Acetyl-LL-2,6-diaminopimelate
 N2-Acetyl-LL-2,6-diaminopimelate
 N6-Acetyl-L-2,6-diaminoheptanedioate
 N6-Acetyl-L-2,6-diaminopimelate
 N-Acetyl-LL-2,6-diaminoheptanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-Acetyl-LL-2,6-diaminoheptanedioate

> <Canonical_Smiles>
CC(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
2966

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910582D

 55 60  0  0  1  0            999 V2000
   -5.7241    0.6448    0.0000 N   0  0
   -5.0517    0.8586    0.0000 C   0  0
   -5.1310   -0.5310    0.0000 C   0  0  2  0  0  0
   -6.1379    1.2103    0.0000 C   0  0
   -5.0517    1.5655    0.0000 C   0  0
   -4.4379    0.5000    0.0000 N   0  0
   -4.5586   -0.1241    0.0000 O   0  0
   -4.9138   -1.2000    0.0000 C   0  0  1  0  0  0
   -5.7276    1.7828    0.0000 N   0  0
   -4.4379    1.9172    0.0000 C   0  0
   -3.8310    0.8586    0.0000 C   0  0
   -3.9966   -0.5310    0.0000 C   0  0  1  0  0  0
   -4.2103   -1.2000    0.0000 C   0  0  1  0  0  0
   -5.3276   -1.7655    0.0000 O   0  0
   -3.8310    1.5655    0.0000 N   0  0
   -4.4379    2.6172    0.0000 O   0  0
   -3.2241    0.5103    0.0000 O   0  0
   -3.3310   -0.3103    0.0000 C   0  0
   -3.7966   -1.7655    0.0000 O   0  0
   -2.8103   -0.7793    0.0000 O   0  0
   -2.1069   -0.7759    0.0000 P   0  0
   -1.4069   -0.7759    0.0000 O   0  0
   -2.1069   -0.0759    0.0000 O   0  0
   -2.1069   -1.4759    0.0000 O   0  0
   -0.7034   -0.7759    0.0000 P   0  0
    0.0000   -0.7793    0.0000 O   0  0
   -0.7000   -0.0759    0.0000 O   0  0
   -0.7034   -1.4759    0.0000 O   0  0
    0.7034   -0.7759    0.0000 P   0  0
    1.4034   -0.7793    0.0000 O   0  0
    0.7034   -0.0759    0.0000 O   0  0
    0.7000   -1.4759    0.0000 O   0  0
    2.1069   -0.7759    0.0000 P   0  0
    2.8103   -0.7793    0.0000 O   0  0
    2.1069   -0.0759    0.0000 O   0  0
    2.1069   -1.4759    0.0000 O   0  0
    3.3310   -0.3103    0.0000 C   0  0
    3.9966   -0.5310    0.0000 C   0  0  1  0  0  0
    4.5586   -0.1241    0.0000 O   0  0
    4.2103   -1.2000    0.0000 C   0  0  2  0  0  0
    5.1310   -0.5310    0.0000 C   0  0  2  0  0  0
    4.9138   -1.2000    0.0000 C   0  0  2  0  0  0
    3.7966   -1.7655    0.0000 O   0  0
    5.7241    0.6448    0.0000 N   0  0
    5.3276   -1.7655    0.0000 O   0  0
    5.0517    0.8586    0.0000 C   0  0
    6.1379    1.2103    0.0000 C   0  0
    5.0517    1.5655    0.0000 C   0  0
    4.4379    0.5000    0.0000 N   0  0
    5.7276    1.7828    0.0000 N   0  0
    4.4379    1.9172    0.0000 C   0  0
    3.8310    0.8586    0.0000 C   0  0
    3.8310    1.5655    0.0000 N   0  0
    4.4379    2.6172    0.0000 O   0  0
    3.2241    0.5103    0.0000 O   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  1  6
 13 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 34 37  1  0
 38 37  1  1
 38 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 40 43  1  6
 41 44  1  1
 42 45  1  6
 44 46  1  0
 44 47  1  0
 46 48  2  0
 46 49  1  0
 47 50  2  0
 48 51  1  0
 49 52  1  0
 51 53  1  0
 51 54  2  0
 52 55  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 41 42  1  0
 48 50  1  0
 52 53  1  0
M  END
> <Source_Id>
C04392
HMDB03834

> <Synonyms>
P1,P4-Bis(5'-xanthosyl) tetraphosphate
 XppppX
P1,P4-Bis(5'-xanthosyl) tetraphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-xanthosyl) tetraphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=O)Nc34)n5cnc6C(=O)NC(=O)Nc56

> <MMDid>
2967

> <Molecular_Formula>
C20H26N8O23P4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.006135

$$$$

  SciTegic01210910582D

 60 61  0  0  1  0            999 V2000
   -1.3000    2.9207    0.0000 C   0  0  2  0  0  0
   -0.7276    2.5897    0.0000 C   0  0  1  0  0  0
   -1.8724    2.5966    0.0000 O   0  0
   -1.3000    3.5793    0.0000 C   0  0  2  0  0  0
   -0.1552    2.9207    0.0000 C   0  0  2  0  0  0
   -0.7310    1.6931    0.0000 O   0  0
   -2.4345    2.2621    0.0000 C   0  0  1  0  0  0
   -0.7276    3.9103    0.0000 O   0  0
   -1.8724    3.9103    0.0000 C   0  0
   -0.1552    3.5793    0.0000 C   0  0  1  0  0  0
    0.6000    2.4483    0.0000 N   0  0
   -0.1655    1.3655    0.0000 C   0  0  1  0  0  0
   -2.4345    1.6035    0.0000 C   0  0  1  0  0  0
   -3.0069    2.5897    0.0000 O   0  0
   -1.8759    4.5690    0.0000 O   0  0
    0.4069    3.9138    0.0000 O   0  0
    1.1655    2.7828    0.0000 C   0  0
   -0.1690    0.7034    0.0000 C   0  0
    0.4034    1.6965    0.0000 C   0  0
   -3.0069    1.2724    0.0000 C   0  0  2  0  0  0
   -1.8724    1.2724    0.0000 N   0  0
   -3.5759    2.2621    0.0000 C   0  0  1  0  0  0
    1.1621    3.4414    0.0000 C   0  0
    1.7345    2.4517    0.0000 O   0  0
    0.4000    0.3759    0.0000 N   0  0
   -0.7379    0.3793    0.0000 O   0  0
   -3.5759    1.6035    0.0000 C   0  0  1  0  0  0
   -3.0138    0.6138    0.0000 O   0  0
   -1.8724    0.3759    0.0000 C   0  0
   -4.1483    2.5897    0.0000 C   0  0
    0.3966   -0.2862    0.0000 C   0  0  2  0  0  0
   -4.1483    1.2759    0.0000 O   0  0
   -2.4414    0.0483    0.0000 C   0  0
   -1.3035    0.0448    0.0000 O   0  0
   -4.1517    3.2517    0.0000 O   0  0
    0.9655   -0.6103    0.0000 C   0  0
   -0.1759   -0.6069    0.0000 C   0  0
    0.9586   -1.2724    0.0000 N   0  0
    1.5310   -0.2793    0.0000 O   0  0
    1.5276   -1.6000    0.0000 C   0  0  1  0  0  0
    1.5241   -2.2621    0.0000 C   0  0
    2.0966   -1.2690    0.0000 C   0  0
    2.0931   -2.5897    0.0000 N   0  0
    0.9517   -2.5897    0.0000 O   0  0
    2.6621   -1.5966    0.0000 O   0  0
    2.0897   -3.2517    0.0000 C   0  0  2  0  0  0
    3.2310   -1.2655    0.0000 N   0  0
    2.6552   -3.5828    0.0000 C   0  0
    1.5172   -3.5793    0.0000 C   0  0
    2.6517   -4.2414    0.0000 N   0  0
    3.2241   -3.2483    0.0000 O   0  0
    0.9448   -3.2483    0.0000 C   0  0
    3.2207   -4.5690    0.0000 C   0  0  1  0  0  0
    0.3724   -3.5759    0.0000 C   0  0
    3.2172   -5.2276    0.0000 C   0  0
    3.7862   -4.2345    0.0000 C   0  0
   -0.1966   -3.2448    0.0000 C   0  0
    3.7828   -5.5586    0.0000 O   0  0
    2.6448   -5.5552    0.0000 O   0  0
   -0.7690   -3.5690    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  1
 11 17  1  0
 12 18  1  0
 12 19  1  6
 13 20  1  0
 13 21  1  6
 14 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 18 26  2  0
 20 27  1  0
 20 28  1  1
 21 29  1  0
 22 30  1  1
 25 31  1  0
 27 32  1  6
 29 33  1  0
 29 34  2  0
 30 35  1  0
 31 36  1  0
 31 37  1  6
 36 38  1  0
 36 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  6
 41 43  1  0
 41 44  2  0
 42 45  1  0
 43 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  6
 48 50  1  0
 48 51  2  0
 49 52  1  0
 50 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  1  6
 54 57  1  0
 55 58  1  0
 55 59  2  0
 57 60  1  0
  8 10  1  0
 22 27  1  0
M  END
> <Source_Id>
C04394

> <Synonyms>
Peptidoglycan(N-acetyl-D-glucosamine)
 Peptideglycan(N-acetyl-D-glucosamine)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peptidoglycan(N-acetyl-D-glucosamine)

> <Canonical_Smiles>
C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N[C@H](CON)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O

> <MMDid>
2968

> <Molecular_Formula>
C34H60N8O18

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.402562

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
    1.6862   -0.1414    0.0000 P   0  0
    0.8759   -0.1414    0.0000 O   0  0
    2.5103   -0.1552    0.0000 O   0  0
    1.6965    0.6414    0.0000 O   0  0
    1.6759   -0.9138    0.0000 O   0  0
    0.1448    0.2862    0.0000 C   0  0
   -0.5828   -0.1414    0.0000 C   0  0  2  0  0  0
   -1.3103    0.2862    0.0000 C   0  0
   -0.5828   -0.9828    0.0000 O   0  0
   -2.0414   -0.1414    0.0000 S   0  0
   -1.3103    1.1276    0.0000 O   0  0
   -2.7586    0.2690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C04399

> <Synonyms>
S-Methyl-3-phospho-1-thio-D-glycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Methyl-3-phospho-1-thio-D-glycerate

> <Canonical_Smiles>
CSC(=O)[C@H](O)COP(=O)(O)O

> <MMDid>
2969

> <Molecular_Formula>
C4H9O6PS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.985748

$$$$

  SciTegic01210910582D

 71 71  0  0  1  0            999 V2000
    0.3829   -8.2373    0.0000 C   0  0
   31.0284   -8.6220    0.0000 C   0  0
   31.7762   -8.2303    0.0000 C   0  0
   30.2805   -8.2303    0.0000 C   0  0
   32.5240   -8.6220    0.0000 C   0  0
   31.7762   -7.4428    0.0000 C   0  0
   28.0330   -8.6220    0.0000 C   0  0
   28.7808   -8.2303    0.0000 C   0  0
   27.2852   -8.2303    0.0000 C   0  0
   29.5245   -8.6220    0.0000 C   0  0
   28.7808   -7.4428    0.0000 C   0  0
   25.0292   -8.6220    0.0000 C   0  0
   25.7812   -8.2303    0.0000 C   0  0
   24.2815   -8.2303    0.0000 C   0  0
   26.5290   -8.6220    0.0000 C   0  0
   25.7812   -7.4428    0.0000 C   0  0
   22.0381   -8.6220    0.0000 C   0  0
   22.7859   -8.2303    0.0000 C   0  0
   21.2902   -8.2303    0.0000 C   0  0
   23.5337   -8.6220    0.0000 C   0  0
   22.7859   -7.4428    0.0000 C   0  0
   19.0385   -8.6220    0.0000 C   0  0
   19.7863   -8.2303    0.0000 C   0  0
   18.2907   -8.2303    0.0000 C   0  0
   20.5341   -8.6220    0.0000 C   0  0
   19.7863   -7.4428    0.0000 C   0  0
   16.0389   -8.6220    0.0000 C   0  0
   16.7867   -8.2303    0.0000 C   0  0
   15.2911   -8.2303    0.0000 C   0  0
   17.5429   -8.6220    0.0000 C   0  0
   16.7867   -7.4428    0.0000 C   0  0
   13.0436   -8.6220    0.0000 C   0  0
   13.7914   -8.2303    0.0000 C   0  0
   12.2916   -8.2303    0.0000 C   0  0
   14.5392   -8.6220    0.0000 C   0  0
   13.7914   -7.4428    0.0000 C   0  0
   10.0440   -8.6220    0.0000 C   0  0
   10.7959   -8.2303    0.0000 C   0  0
    9.3004   -8.2303    0.0000 C   0  0
   11.5438   -8.6220    0.0000 C   0  0
   10.7959   -7.4428    0.0000 C   0  0
    7.0445   -8.6220    0.0000 C   0  0
    7.7922   -8.2303    0.0000 C   0  0
    6.2967   -8.2303    0.0000 C   0  0
    8.5401   -8.6220    0.0000 C   0  0
    7.7922   -7.4428    0.0000 C   0  0
    4.0532   -8.6220    0.0000 C   0  0
    4.8011   -8.2303    0.0000 C   0  0
    3.3054   -8.2303    0.0000 C   0  0
    5.5489   -8.6220    0.0000 C   0  0
    4.8011   -7.4428    0.0000 C   0  0
    1.0942   -8.6205    0.0000 C   0  0
    1.8255   -8.2373    0.0000 C   0  0
    2.5485   -8.6205    0.0000 C   0  0
    1.8255   -7.4824    0.0000 C   0  0
   -0.3042   -8.5500    0.0000 O   0  0
   -2.6444   -8.9592    0.0000 C   0  0  2  0  0  0
   -3.3602   -8.5572    0.0000 O   0  0
   -2.6444   -9.7853    0.0000 C   0  0  1  0  0  0
   -1.9389   -8.5538    0.0000 O   0  0
   -4.0656   -8.9592    0.0000 C   0  0  1  0  0  0
   -3.3602  -10.2095    0.0000 C   0  0  2  0  0  0
   -1.9355  -10.1957    0.0000 O   0  0
   -1.1232   -8.5538    0.0000 P   0  0
   -4.0656   -9.7853    0.0000 C   0  0  2  0  0  0
   -4.8133   -8.5779    0.0000 C   0  0
   -3.3637  -11.0288    0.0000 O   0  0
   -1.1232   -7.7345    0.0000 O   0  0
   -1.1232   -9.3695    0.0000 O   0  0
   -4.7788  -10.1957    0.0000 O   0  0
   -4.7753   -7.7379    0.0000 O   0  0
 43 46  1  0
 45 39  1  0
 22 24  1  0
 12 13  2  0
 47 48  2  0
 23 25  1  0
 47 49  1  0
  2  4  1  0
 48 50  1  0
 23 26  1  0
 48 51  1  0
 50 44  1  0
 25 19  1  0
 12 14  1  0
  7  8  2  0
 27 28  2  0
  1 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 54 49  1  0
 13 15  1  0
 27 29  1  0
 56  1  1  0
 28 30  1  0
 13 16  1  0
 28 31  1  0
 30 24  1  0
 15  9  1  0
  7  9  1  0
 32 33  2  0
  3  5  1  0
 32 34  1  0
 17 18  2  0
 33 35  1  0
  8 10  1  0
 33 36  1  0
 35 29  1  0
 17 19  1  0
  2  3  2  0
 37 38  2  0
 18 20  1  0
 37 39  1  0
  8 11  1  0
 38 40  1  0
 18 21  1  0
 38 41  1  0
 40 34  1  0
 20 14  1  0
 10  4  1  0
 42 43  2  0
  3  6  1  0
 42 44  1  0
 22 23  2  0
 43 45  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  1
 58 61  1  0
 59 62  1  0
 59 63  1  6
 60 64  1  0
 61 65  1  0
 61 66  1  1
 62 67  1  1
 64 56  1  0
 64 68  1  0
 64 69  2  0
 65 70  1  6
 66 71  1  0
 62 65  1  0
M  END
> <Source_Id>
C04403

> <Synonyms>
beta-D-Glucosyl-1-phosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Glucosyl-1-phosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
2970

> <Molecular_Formula>
C61H101O9P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.718322

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   17.9900  -16.1662    0.0000 C   0  0  1  0  0  0
   17.9837  -14.7714    0.0000 C   0  0
   19.2120  -16.8572    0.0000 C   0  0
   16.7808  -16.8572    0.0000 C   0  0
   19.1929  -14.0802    0.0000 O   0  0
   16.7743  -14.0867    0.0000 O   0  0
   19.2120  -18.2648    0.0000 C   0  0
   16.7808  -18.2648    0.0000 C   0  0
   17.9900  -18.9814    0.0000 C   0  0  1  0  0  0
   17.9837  -20.3699    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  6
  8  9  1  0
M  END
> <Source_Id>
C04404

> <Synonyms>
trans-4-Hydroxycyclohexanecarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-4-Hydroxycyclohexanecarboxylate

> <Canonical_Smiles>
O[C@@H]1CC[C@H](CC1)C(=O)O

> <MMDid>
2971

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    0.5517    2.7897    0.0000 N   0  0
    0.2379    1.4862    0.0000 C   0  0  1  0  0  0
   -0.7621    2.7897    0.0000 C   0  0
    0.5517    3.5483    0.0000 C   0  0
    0.0103    0.7828    0.0000 C   0  0  1  0  0  0
   -0.3828    1.9345    0.0000 O   0  0
   -0.7621    3.5483    0.0000 C   0  0
   -1.4172    2.4069    0.0000 N   0  0
   -0.1034    3.9276    0.0000 N   0  0
   -0.7552    0.7828    0.0000 C   0  0  1  0  0  0
    0.4552    0.1759    0.0000 O   0  0
   -0.9931    1.4966    0.0000 C   0  0  1  0  0  0
   -1.4172    3.9241    0.0000 C   0  0
   -2.0690    2.7897    0.0000 C   0  0
   -1.1379    0.2448    0.0000 O   0  0
   -1.6931    1.7172    0.0000 C   0  0
   -2.0690    3.5483    0.0000 N   0  0
   -1.4207    4.6724    0.0000 N   0  0
   -1.9345    0.2483    0.0000 P   0  0
   -2.7724    1.2172    0.0000 O   0  0
   -1.8793    0.9621    0.0000 O   0  0
   -2.6517    0.2552    0.0000 O   0  0
   -1.9414   -0.5034    0.0000 O   0  0
   -3.9172    1.2207    0.0000 P   0  0
   -3.9172   -0.3690    0.0000 O   0  0
   -3.9103    1.9793    0.0000 O   0  0
   -4.6379    1.2172    0.0000 O   0  0
   -3.9103   -1.8966    0.0000 P   0  0
   -3.1310   -1.8828    0.0000 O   0  0
   -3.9241   -2.7862    0.0000 O   0  0
   -4.6655   -1.8828    0.0000 O   0  0
   -2.4828   -1.5069    0.0000 C   0  0
   -1.8345   -1.8828    0.0000 C   0  0
   -1.0035   -1.4828    0.0000 C   0  0
   -1.8517   -2.4862    0.0000 C   0  0
   -1.8517   -1.0759    0.0000 C   0  0
   -0.3517   -1.8586    0.0000 C   0  0
   -1.0035   -0.7345    0.0000 O   0  0
    0.2966   -1.4828    0.0000 N   0  0
   -0.3517   -2.6069    0.0000 O   0  0
    0.9448   -1.8586    0.0000 C   0  0
    1.5966   -1.4828    0.0000 C   0  0
    2.2448   -1.8586    0.0000 C   0  0
    2.8966   -1.4828    0.0000 N   0  0
    2.2448   -2.6069    0.0000 O   0  0
    3.5448   -1.8586    0.0000 C   0  0
    4.1931   -1.4828    0.0000 C   0  0
    4.8448   -1.8552    0.0000 S   0  0
    5.4931   -1.4828    0.0000 C   0  0
    6.1414   -1.8552    0.0000 C   0  0  2  0  0  0
    5.4931   -0.7310    0.0000 O   0  0
    6.7897   -1.4828    0.0000 C   0  0  2  0  0  0
    6.1414   -2.6069    0.0000 C   0  0
    7.4414   -1.8552    0.0000 C   0  0
    6.7897   -0.7310    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  6
 52 54  1  0
 52 55  1  1
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C04405
HMDB01356

> <Synonyms>
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA
 (S)-3-Hydroxy-2-methylbutyryl-CoA
2-Methyl-3-hydroxybutyryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA

> <Canonical_Smiles>
C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
2972

> <Molecular_Formula>
C26H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.167645

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   18.8795  -16.2243    0.0000 C   0  0
   18.8737  -18.7293    0.0000 C   0  0
   17.5235  -15.4520    0.0000 C   0  0
   19.9937  -15.5818    0.0000 C   0  0
   17.6451  -19.5015    0.0000 C   0  0
   19.9761  -19.3896    0.0000 N   0  0
   16.1851  -16.2243    0.0000 C   0  0
   21.1022  -16.2243    0.0000 O   0  0
   20.0519  -14.3724    0.0000 O   0  0
   16.5013  -18.6879    0.0000 O   0  0
   17.6509  -20.7810    0.0000 O   0  0
   16.1851  -17.1500    0.0000 C   0  0
   14.9176  -17.7757    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
 12 13  2  0
M  END
> <Source_Id>
C04409
HMDB01330

> <Synonyms>
2-Amino-3-carboxymuconate semialdehyde
 2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate
 2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate
2-amino-3-carboxymuconic acid semialdehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Amino-3-carboxymuconate semialdehyde

> <Canonical_Smiles>
N\C(=C(\C=C/C=O)/C(=O)O)\C(=O)O

> <MMDid>
2973

> <Molecular_Formula>
C7H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.032424

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   17.3692  -17.2433    0.0000 C   0  0  2  0  0  0
   18.5692  -16.5539    0.0000 C   0  0  2  0  0  0
   16.1692  -16.5539    0.0000 C   0  0
   17.3692  -18.6347    0.0000 C   0  0
   19.7755  -17.2433    0.0000 C   0  0
   18.5692  -15.1623    0.0000 O   0  0
   14.9629  -17.2433    0.0000 C   0  0
   16.1692  -15.1623    0.0000 C   0  0
   16.1629  -19.3240    0.0000 O   0  0
   18.5755  -19.3240    0.0000 O   0  0
   19.8074  -18.7559    0.0000 O   0  0
   20.9756  -16.5474    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
M  END
> <Source_Id>
C04411

> <Synonyms>
(2R,3S)-3-Isopropylmalate
 3-Isopropylmalate
 3-Carboxy-2-hydroxy-4-methylpentanoate
 2-D-threo-Hydroxy-3-carboxy-isocaproate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R,3S)-3-Isopropylmalate

> <Canonical_Smiles>
CC(C)[C@@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
2974

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    0.7690    1.0586    0.0000 C   0  0  1  0  0  0
    0.7690    1.8138    0.0000 C   0  0  2  0  0  0
    0.1241    0.6862    0.0000 O   0  0
    1.4172    0.6862    0.0000 C   0  0  1  0  0  0
    1.4172    2.1862    0.0000 O   0  0
    0.1241    2.1862    0.0000 C   0  0
   -0.2483    0.0345    0.0000 C   0  0
    2.0724    1.0586    0.0000 C   0  0  2  0  0  0
    1.4172   -0.0621    0.0000 O   0  0
    2.0724    1.8138    0.0000 C   0  0  2  0  0  0
   -0.4483    1.7035    0.0000 O   0  0
    0.1276   -0.6207    0.0000 C   0  0
   -1.0103    0.0276    0.0000 C   0  0
    2.7241    0.6862    0.0000 O   0  0
    2.7207    2.1828    0.0000 O   0  0
   -0.2655   -1.2966    0.0000 C   0  0
   -1.3862   -0.6310    0.0000 C   0  0
   -1.0000   -1.2828    0.0000 C   0  0
   -1.3690   -1.9345    0.0000 C   0  0
   -2.1379   -1.9207    0.0000 C   0  0
   -2.5069   -2.5759    0.0000 C   0  0
   -3.2586   -2.5793    0.0000 O   0  0
   -2.1241   -3.2207    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  8 10  1  0
 17 18  1  0
M  END
> <Source_Id>
C04415

> <Synonyms>
4-O-beta-D-Glucosyl-4-hydroxycinnamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-O-beta-D-Glucosyl-4-hydroxycinnamate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccc(\C=C\C(=O)O)cc2

> <MMDid>
2975

> <Molecular_Formula>
C15H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.10017

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   16.6273  -18.6356    0.0000 C   0  0
   15.4388  -17.9484    0.0000 C   0  0  1  0  0  0
   17.8218  -17.9360    0.0000 C   0  0  1  0  0  0
   16.6396  -20.0097    0.0000 C   0  0
   14.2627  -18.6417    0.0000 C   0  0  2  0  0  0
   15.4964  -16.5743    0.0000 C   0  0
   17.8281  -16.5558    0.0000 C   0  0  2  0  0  0
   20.2110  -17.9484    0.0000 C   0  0
   15.4512  -20.6844    0.0000 C   0  0
   14.2627  -20.0036    0.0000 C   0  0  1  0  0  0
   13.0805  -17.9671    0.0000 C   0  0
   14.3142  -17.2986    0.0000 C   0  0
   16.6210  -15.8750    0.0000 C   0  0
   19.0227  -15.8687    0.0000 C   0  0  2  0  0  0
   17.8218  -15.2063    0.0000 C   0  0
   20.2173  -16.5682    0.0000 C   0  0
   13.0805  -20.6905    0.0000 C   0  0
   14.3142  -21.2766    0.0000 O   0  0
   11.9106  -18.6417    0.0000 C   0  0
   19.0288  -14.5194    0.0000 C   0  0  1  0  0  0
   11.9106  -20.0036    0.0000 C   0  0  2  0  0  0
   20.1988  -13.8509    0.0000 C   0  0
   17.8651  -13.8446    0.0000 C   0  0
   10.7469  -20.6720    0.0000 O   0  0
   21.3624  -14.5318    0.0000 C   0  0
   22.5261  -13.8633    0.0000 C   0  0  1  0  0  0
   24.0921  -15.0021    0.0000 C   0  0
   23.6835  -13.1762    0.0000 C   0  0
   24.1107  -16.2957    0.0000 C   0  0
   25.2619  -14.3399    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 10 18  1  6
 11 19  1  0
 14 20  1  0
 17 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  1
 22 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  6
 27 29  1  0
 27 30  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  1
 19 21  1  0
M  END
> <Source_Id>
C04416

> <Synonyms>
5alpha-Ergosta-7,22-diene-3beta,5-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Ergosta-7,22-diene-3beta,5-diol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
2976

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.8345    0.3138    0.0000 C   0  0  1  0  0  0
   -0.8345    1.1345    0.0000 C   0  0  2  0  0  0
   -1.4034   -0.1276    0.0000 O   0  0
   -0.1207   -0.1034    0.0000 C   0  0  1  0  0  0
   -0.1207    1.5379    0.0000 O   0  0
   -1.5379    1.5414    0.0000 C   0  0
   -2.6862   -0.8552    0.0000 C   0  0
    0.5793    0.3138    0.0000 C   0  0  2  0  0  0
   -0.1103   -1.0414    0.0000 O   0  0
    0.5793    1.1345    0.0000 C   0  0
   -1.5345    2.3552    0.0000 O   0  0
   -3.3897   -0.4517    0.0000 O   0  0
   -2.6862   -1.6759    0.0000 C   0  0  1  0  0  0
    1.2828   -0.0862    0.0000 O   0  0
    1.9483    1.9069    0.0000 O   0  0
   -4.1000   -0.8552    0.0000 C   0  0  1  0  0  0
   -3.3897   -2.0931    0.0000 C   0  0  2  0  0  0
   -1.9172   -2.0310    0.0000 O   0  0
    2.6138    1.3103    0.0000 C   0  0
   -4.1000   -1.6759    0.0000 C   0  0  2  0  0  0
   -4.8000   -0.4517    0.0000 C   0  0
   -3.3862   -2.9069    0.0000 O   0  0
    3.3172    0.9069    0.0000 C   0  0  2  0  0  0
   -4.8000   -2.0828    0.0000 O   0  0
   -4.7966    0.3621    0.0000 O   0  0
    3.3172    0.0862    0.0000 C   0  0  2  0  0  0
    4.0276    1.3103    0.0000 O   0  0
    4.0276   -0.3310    0.0000 C   0  0  1  0  0  0
    2.6103   -0.3207    0.0000 O   0  0
    4.7310    0.9069    0.0000 C   0  0  1  0  0  0
    4.7310    0.0862    0.0000 C   0  0  2  0  0  0
    4.0345   -1.2621    0.0000 O   0  0
    5.4345    1.4379    0.0000 O   0  0
    5.4759   -0.4034    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 23 19  1  1
 20 24  1  6
 21 25  1  0
 23 26  1  0
 23 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  1  0
 28 32  1  1
 30 33  1  6
 31 34  1  6
  8 10  1  0
 17 20  1  0
 30 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   3   4   5   6   8   9  10  11  14
M  SBL   1  2   6  14
M  SDI   1  4   -2.1897   -0.9207   -2.1897   -0.0103
M  SDI   1  4    1.1000    1.9897    1.1000    1.0897
M  END
> <Source_Id>
C04417

> <Synonyms>
6-alpha-D-(1,4-alpha-D-Glucano)-glucan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-alpha-D-(1,4-alpha-D-Glucano)-glucan

> <Canonical_Smiles>
OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
2977

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   21.8790  -17.3027    0.0000 C   0  0
   21.8790  -18.6839    0.0000 C   0  0
   20.6760  -16.6025    0.0000 C   0  0
   23.0819  -16.6088    0.0000 C   0  0
   20.5614  -19.1420    0.0000 C   0  0  2  0  0  0
   20.6760  -15.2148    0.0000 C   0  0
   23.0819  -15.2340    0.0000 C   0  0
   18.8175  -18.0792    0.0000 N   0  0
   20.5932  -20.5233    0.0000 C   0  0
   21.8853  -14.5402    0.0000 C   0  0
   19.4857  -14.5147    0.0000 I   0  0
   24.2848  -14.5402    0.0000 I   0  0
   17.6908  -17.2835    0.0000 C   0  0
   19.4985  -21.2044    0.0000 O   0  0
   21.8152  -20.9624    0.0000 O   0  0
   21.8790  -13.1464    0.0000 O   0  0
   16.3797  -17.7483    0.0000 C   0  0  2  0  0  0
   17.7100  -16.0296    0.0000 O   0  0
   15.3039  -16.8316    0.0000 C   0  0
   16.3797  -19.1293    0.0000 N   0  0
   14.1137  -17.5382    0.0000 C   0  0
   16.3860  -20.5105    0.0000 C   0  0
   14.1137  -18.9257    0.0000 C   0  0
   12.9234  -16.8316    0.0000 C   0  0
   15.1830  -21.2044    0.0000 C   0  0
   17.5889  -21.0579    0.0000 O   0  0
   12.9234  -19.6258    0.0000 C   0  0
   11.6949  -17.5382    0.0000 C   0  0
   11.6949  -18.9257    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  1
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 13 17  1  0
 13 18  2  0
 17 19  1  0
 17 20  1  1
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 22 26  2  0
 23 27  2  0
 24 28  1  0
 27 29  1  0
  7 10  2  0
 28 29  2  0
M  END
> <Source_Id>
C04418

> <Synonyms>
N-Acetyl-L-phenylalanyl-L-diiodotyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-L-phenylalanyl-L-diiodotyrosine

> <Canonical_Smiles>
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2cc(I)c(O)c(I)c2)C(=O)O

> <MMDid>
2978

> <Molecular_Formula>
C20H20I2N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.946159

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   19.5221  -17.0535    0.0000 C   0  0  2  0  0  0
   17.9339  -18.1185    0.0000 O   0  0
   18.5516  -16.0640    0.0000 C   0  0
   20.6628  -16.2278    0.0000 O   0  0
   19.9317  -18.3203    0.0000 C   0  0  2  0  0  0
   16.0496  -17.2299    0.0000 C   0  0  2  0  0  0
   17.7133  -16.4169    0.0000 O   0  0
   21.7594  -17.0219    0.0000 C   0  0  1  0  0  0
   21.3184  -18.3203    0.0000 C   0  0  1  0  0  0
   19.1252  -19.4357    0.0000 O   0  0
   16.4591  -15.9631    0.0000 C   0  0  2  0  0  0
   14.6631  -17.2299    0.0000 C   0  0  1  0  0  0
   23.0704  -16.6123    0.0000 C   0  0
   22.1123  -19.4421    0.0000 O   0  0
   15.3185  -15.1375    0.0000 O   0  0
   17.4298  -14.9736    0.0000 C   0  0
   14.2219  -15.9379    0.0000 C   0  0  2  0  0  0
   13.8689  -18.3517    0.0000 O   0  0
   23.8960  -17.7025    0.0000 O   0  0
   18.7092  -14.9926    0.0000 O   0  0
   12.9111  -15.5219    0.0000 C   0  0
   12.0853  -16.6123    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  0
  8 13  1  6
  9 14  1  1
 11 15  1  0
 11 16  1  6
 12 17  1  0
 12 18  1  6
 13 19  1  0
 16 20  1  0
 17 21  1  1
 21 22  1  0
 11  7  1  1
  8  9  1  0
 15 17  1  0
M  END
> <Source_Id>
C04420

> <Synonyms>
D-Fructofuranose 1,2':2,3'-dianhydride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fructofuranose 1,2':2,3'-dianhydride

> <Canonical_Smiles>
OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O

> <MMDid>
2979

> <Molecular_Formula>
C12H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.10565

$$$$

  SciTegic01210910582D

 20 19  0  0  1  0            999 V2000
    0.2138    0.2483    0.0000 C   0  0  1  0  0  0
    0.2138   -0.5793    0.0000 N   0  0
   -0.5000    0.6621    0.0000 C   0  0
    0.9310    0.6621    0.0000 C   0  0
    0.9310   -0.9966    0.0000 C   0  0
   -1.2207    0.2483    0.0000 C   0  0
    1.6517    0.2483    0.0000 O   0  0
    0.9310    1.4931    0.0000 O   0  0
    1.6517   -0.5793    0.0000 C   0  0
    0.9310   -1.8241    0.0000 O   0  0
   -1.9379    0.6621    0.0000 C   0  0
    2.3690   -0.9966    0.0000 C   0  0
   -2.6552    0.2483    0.0000 C   0  0  1  0  0  0
    3.0897   -0.5793    0.0000 C   0  0
   -3.3759    0.6621    0.0000 C   0  0
   -2.6552   -0.5793    0.0000 N   0  0
    3.8069   -0.9966    0.0000 O   0  0
    3.0897    0.2483    0.0000 O   0  0
   -4.0931    0.2483    0.0000 O   0  0
   -3.3759    1.4931    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
M  END
> <Source_Id>
C04421

> <Synonyms>
N-Succinyl-LL-2,6-diaminoheptanedioate
 N-Succinyl-LL-2,6-diaminopimelate
 N-Succinyl-L-2,6-diaminoheptanedioate
 N-Succinyl-L-2,6-diaminopimelate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Succinyl-LL-2,6-diaminoheptanedioate

> <Canonical_Smiles>
N[C@@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
2980

> <Molecular_Formula>
C11H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.111403

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
    4.9586    0.5655    0.0000 N   0  0
    4.2069    0.8034    0.0000 C   0  0
    4.7586   -0.7552    0.0000 C   0  0  2  0  0  0
    5.4138    1.2138    0.0000 C   0  0
    4.2000    1.5931    0.0000 C   0  0
    3.5207    0.4000    0.0000 N   0  0
    4.1069   -0.2828    0.0000 O   0  0
    4.5207   -1.4931    0.0000 C   0  0  1  0  0  0
    4.9483    1.8345    0.0000 N   0  0
    3.5103    1.9897    0.0000 C   0  0
    2.8207    0.7862    0.0000 C   0  0
    3.4655   -0.7414    0.0000 C   0  0  1  0  0  0
    3.7172   -1.4931    0.0000 C   0  0  1  0  0  0
    4.9241   -2.1828    0.0000 O   0  0
    2.8207    1.5862    0.0000 N   0  0
    3.5069    2.7828    0.0000 O   0  0
    2.7241   -0.5069    0.0000 C   0  0
    3.2655   -2.1379    0.0000 O   0  0
    2.0862   -0.4793    0.0000 O   0  0
    1.2310   -0.4759    0.0000 P   0  0
    0.1655   -0.4793    0.0000 O   0  0
    1.2310   -1.3966    0.0000 O   0  0
    1.2345    0.4103    0.0000 O   0  0
   -0.8207   -0.4759    0.0000 P   0  0
   -1.6724   -0.4828    0.0000 O   0  0
   -0.8172   -1.3552    0.0000 O   0  0
   -0.8207    0.4103    0.0000 O   0  0
   -2.4966   -0.4724    0.0000 C   0  0
   -3.2345   -0.7310    0.0000 C   0  0  1  0  0  0
   -3.8897   -0.2897    0.0000 O   0  0
   -3.4414   -1.5345    0.0000 C   0  0  2  0  0  0
   -4.5276   -0.7862    0.0000 C   0  0  2  0  0  0
   -4.2621   -1.5517    0.0000 C   0  0  2  0  0  0
   -2.9724   -2.1138    0.0000 O   0  0
   -5.3069   -0.0241    0.0000 N   0  3
   -4.7034   -2.1724    0.0000 O   0  0
   -4.7034    0.4207    0.0000 C   0  0
   -6.0862    0.3862    0.0000 C   0  0
   -4.7000    1.2172    0.0000 C   0  0
   -6.0759    1.1345    0.0000 C   0  0
   -5.4035    1.5690    0.0000 C   0  0
   -4.0379    1.6517    0.0000 C   0  0
   -4.0414    2.3552    0.0000 N   0  0
   -3.3310    1.3000    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  2  0
 37 39  2  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 41  2  0
M  CHG  1  35   1
M  END
> <Source_Id>
C04423

> <Synonyms>
Nicotinamide hypoxanthine dinucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nicotinamide hypoxanthine dinucleotide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC=Nc45)[C@@H](O)[C@H]2O

> <MMDid>
2981

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
665.101517

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   20.2823  -15.1478    0.0000 C   0  0
   19.0861  -15.8513    0.0000 S   0  0
   21.4911  -15.8448    0.0000 C   0  0
   20.2823  -13.7598    0.0000 C   0  0
   22.6936  -15.1478    0.0000 C   0  0
   19.0798  -13.0625    0.0000 C   0  0
   23.8959  -15.8448    0.0000 C   0  0
   17.8773  -13.7598    0.0000 S   0  0
   25.1049  -15.1478    0.0000 C   0  0
   26.3072  -15.8448    0.0000 C   0  0
   27.5546  -14.9558    0.0000 N   0  0
   26.3072  -17.2393    0.0000 O   0  0
   16.6567  -13.0578    0.0000 C   0  0
   15.4341  -13.7661    0.0000 C   0  0
   14.2060  -13.0590    0.0000 C   0  0
   15.4366  -15.1895    0.0000 C   0  0
   16.6546  -11.6900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  2  0
M  END
> <Source_Id>
C04424

> <Synonyms>
S-(2-Methylpropanoyl)-dihydrolipoamide
 S-(2-Methylpropionyl)-dihydrolipoamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2-Methylpropanoyl)-dihydrolipoamide

> <Canonical_Smiles>
CC(C)C(=O)SCCC(S)CCCCC(=O)N

> <MMDid>
2982

> <Molecular_Formula>
C12H23NO2S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.117021

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    2.4828    0.3724    0.0000 N   0  0
    1.7069    0.6241    0.0000 C   0  0
    1.8276   -0.8517    0.0000 C   0  0  2  0  0  0
    2.9552    1.0241    0.0000 C   0  0
    1.7069    1.4345    0.0000 C   0  0
    1.0000    0.2103    0.0000 N   0  0
    1.1724   -0.3862    0.0000 O   0  0
    1.5793   -1.6276    0.0000 C   0  0  1  0  0  0
    2.4828    1.6897    0.0000 N   0  0
    1.0000    1.8414    0.0000 C   0  0
    0.3000    0.6241    0.0000 C   0  0
    0.5241   -0.8517    0.0000 C   0  0  1  0  0  0
    0.7655   -1.6276    0.0000 C   0  0  1  0  0  0
    2.1069   -2.2172    0.0000 O   0  0
    0.3000    1.4345    0.0000 N   0  0
    0.9966    2.6483    0.0000 N   0  0
   -0.2448   -0.6000    0.0000 C   0  0
    0.2897   -2.2793    0.0000 O   0  0
   -0.8414   -0.0724    0.0000 S   0  3
   -1.5414   -0.4759    0.0000 C   0  0
   -0.8414    0.7310    0.0000 C   0  0
   -2.2414   -0.0724    0.0000 C   0  0
   -2.9414   -0.4759    0.0000 C   0  0
   -3.6414   -0.0724    0.0000 C   0  0
   -2.9414   -1.2862    0.0000 O   0  0
   -4.3379   -0.4793    0.0000 O   0  0
   -3.6379    0.7310    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C04425

> <Synonyms>
S-Adenosyl-4-methylthio-2-oxobutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Adenosyl-4-methylthio-2-oxobutanoate

> <Canonical_Smiles>
C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
2983

> <Molecular_Formula>
C15H20N5O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
398.11398

$$$$

  SciTegic01210910582D

 43 45  0  0  1  0            999 V2000
   21.7598  -27.8798    0.0000 C   0  0  1  0  0  0
   21.7598  -26.4961    0.0000 C   0  0  2  0  0  0
   20.5592  -28.5622    0.0000 C   0  0  2  0  0  0
   22.9476  -28.5622    0.0000 N   0  0
   20.5592  -25.8135    0.0000 O   0  0
   22.9476  -25.8135    0.0000 O   0  0
   19.3650  -27.8798    0.0000 C   0  0  2  0  0  0
   20.5592  -29.9334    0.0000 O   0  0
   22.9476  -29.9398    0.0000 C   0  0
   19.3650  -26.4961    0.0000 C   0  0  1  0  0  0
   24.3314  -25.8199    0.0000 P   0  0
   17.6297  -29.2622    0.0000 O   0  0
   24.1420  -30.6158    0.0000 C   0  0
   21.7598  -30.6222    0.0000 O   0  0
   18.1897  -25.8135    0.0000 C   0  0
   25.7026  -25.8199    0.0000 O   0  0
   24.3314  -24.4425    0.0000 O   0  0
   24.3314  -27.1912    0.0000 O   0  0
   17.6233  -30.6334    0.0000 S   0  0
   17.1344  -26.6982    0.0000 O   0  0
   27.0801  -25.8199    0.0000 P   0  0
   17.6297  -32.1437    0.0000 O   0  0
   16.2458  -30.6334    0.0000 O   0  0
   18.8365  -30.6651    0.0000 O   0  0
   28.4575  -25.8199    0.0000 O   0  0
   27.0801  -24.4425    0.0000 O   0  0
   27.0739  -27.1912    0.0000 O   0  0
   28.7483  -27.1659    0.0000 C   0  0
   30.0563  -27.5829    0.0000 C   0  0  1  0  0  0
   31.1558  -26.7867    0.0000 O   0  0
   30.4985  -28.8909    0.0000 C   0  0  2  0  0  0
   32.2805  -27.6082    0.0000 C   0  0  2  0  0  0
   31.8761  -28.8909    0.0000 C   0  0  2  0  0  0
   29.6961  -30.0092    0.0000 O   0  0
   33.3547  -25.3776    0.0000 N   0  0
   32.6847  -30.0092    0.0000 O   0  0
   32.1730  -24.6637    0.0000 C   0  0
   34.5678  -24.6637    0.0000 C   0  0
   32.1730  -23.2734    0.0000 N   0  0
   30.9788  -25.3461    0.0000 O   0  0
   34.5678  -23.2734    0.0000 C   0  0
   33.3609  -22.5910    0.0000 C   0  0
   33.3547  -21.2136    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 19 22  1  0
 19 23  2  0
 19 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 29 28  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  1
 33 36  1  6
 35 37  1  0
 35 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  2  0
 39 42  1  0
 42 43  2  0
  7 10  1  0
 32 33  1  0
 41 42  1  0
M  END
> <Source_Id>
C04426

> <Synonyms>
UDP-N-acetyl-D-galactosamine 4-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
2984

> <Molecular_Formula>
C17H27N3O20P2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.038392

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
   23.9296  -14.3015    0.0000 C   0  0  2  0  0  0
   25.0016  -12.0691    0.0000 N   0  0
   22.8071  -13.4817    0.0000 O   0  0
   23.5260  -15.5816    0.0000 C   0  0  1  0  0  0
   23.8224  -11.3629    0.0000 C   0  0
   26.2124  -11.3629    0.0000 C   0  0
   21.7099  -14.2698    0.0000 C   0  0  1  0  0  0
   22.1513  -15.5816    0.0000 C   0  0  1  0  0  0
   24.3332  -16.6915    0.0000 O   0  0
   23.8224   -9.9754    0.0000 N   0  0
   22.6307  -12.0439    0.0000 O   0  0
   26.2124   -9.9754    0.0000 C   0  0
   20.4045  -13.8536    0.0000 C   0  0
   21.3505  -16.6977    0.0000 O   0  0
   25.0080   -9.2882    0.0000 C   0  0
   20.1145  -12.5168    0.0000 O   0  0
   25.0016   -7.9197    0.0000 O   0  0
   18.7398  -12.5104    0.0000 P   0  0
   17.3652  -12.5104    0.0000 O   0  0
   18.7398  -11.1422    0.0000 O   0  0
   18.7334  -13.8853    0.0000 O   0  0
   15.9967  -12.5104    0.0000 P   0  0
   14.6157  -12.5042    0.0000 O   0  0
   15.9967  -11.1422    0.0000 O   0  0
   15.9967  -13.8853    0.0000 O   0  0
   13.4301  -13.1916    0.0000 C   0  0  1  0  0  0
   13.4301  -14.5663    0.0000 C   0  0  2  0  0  0
   12.2321  -12.5042    0.0000 O   0  0
   12.2321  -15.2535    0.0000 C   0  0  2  0  0  0
   14.6157  -15.2535    0.0000 N   0  0
   11.0401  -13.1916    0.0000 C   0  0  1  0  0  0
   11.0401  -14.5663    0.0000 C   0  0  1  0  0  0
   12.2321  -16.6220    0.0000 O   0  0
   14.6157  -16.6220    0.0000 C   0  0
    9.8673  -12.5104    0.0000 C   0  0
    9.8673  -15.2535    0.0000 O   0  0
   15.8074  -17.3030    0.0000 C   0  0
   13.4301  -17.3094    0.0000 O   0  0
    8.8142  -13.3933    0.0000 O   0  0
    9.9366  -11.1231    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C04427

> <Synonyms>
UDP-N-acetyl-beta-D-mannosaminouronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-beta-D-mannosaminouronate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(=O)O

> <MMDid>
2985

> <Molecular_Formula>
C17H25N3O18P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.060841

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   15.0996  -15.9670    0.0000 C   0  0  2  0  0  0
   16.2917  -15.2795    0.0000 O   0  0
   13.9267  -15.2795    0.0000 C   0  0
   15.0996  -17.3354    0.0000 C   0  0  1  0  0  0
   17.4899  -15.9670    0.0000 C   0  0  1  0  0  0
   12.8734  -16.1687    0.0000 O   0  0
   16.2917  -18.0165    0.0000 C   0  0  1  0  0  0
   13.9267  -18.0165    0.0000 O   0  0
   19.0414  -15.0902    0.0000 O   0  0
   17.4899  -17.3354    0.0000 C   0  0  1  0  0  0
   11.6877  -16.8562    0.0000 C   0  0  1  0  0  0
   16.2979  -19.3915    0.0000 O   0  0
   20.0947  -14.2073    0.0000 C   0  0
   18.6756  -18.0165    0.0000 O   0  0
   10.4832  -16.1687    0.0000 O   0  0
   11.6877  -18.2436    0.0000 C   0  0  1  0  0  0
   21.2677  -14.8884    0.0000 C   0  0  2  0  0  0
    9.2975  -16.8562    0.0000 C   0  0  1  0  0  0
   10.4832  -18.9436    0.0000 C   0  0  2  0  0  0
   12.8034  -18.9947    0.0000 O   0  0
   21.2677  -16.2570    0.0000 C   0  0  2  0  0  0
   22.4533  -14.2073    0.0000 O   0  0
    9.2975  -18.2436    0.0000 C   0  0  1  0  0  0
    8.1055  -16.1687    0.0000 C   0  0
   10.4769  -20.3122    0.0000 O   0  0
   22.4533  -16.9444    0.0000 C   0  0  1  0  0  0
   20.0756  -16.9444    0.0000 O   0  0
   23.6516  -14.8884    0.0000 C   0  0  2  0  0  0
    8.1055  -18.9247    0.0000 O   0  0
    8.1055  -14.8001    0.0000 O   0  0
   23.6516  -16.2570    0.0000 C   0  0  2  0  0  0
   22.4659  -18.3194    0.0000 O   0  0
   24.8435  -14.2073    0.0000 O   0  0
   25.4743  -17.0896    0.0000 N   0  0
   26.6599  -16.4021    0.0000 C   0  0
   27.8456  -17.0896    0.0000 C   0  0
   26.6536  -15.0272    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  1
  5 10  1  0
 11  6  1  6
  7 12  1  1
  9 13  1  0
 10 14  1  6
 11 15  1  0
 11 16  1  0
 17 13  1  1
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  1  0
 21 27  1  6
 22 28  1  0
 23 29  1  1
 24 30  1  0
 26 31  1  0
 26 32  1  1
 28 33  1  1
 31 34  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
  7 10  1  0
 19 23  1  0
 28 31  1  0
M  END
> <Source_Id>
C04428

> <Synonyms>
alpha-D-Galactosyl-N-acetyllactosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Galactosyl-N-acetyllactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
2986

> <Molecular_Formula>
C20H35NO16

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.195589

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.7134  -17.9388    0.0000 C   0  0
   18.8391  -17.1220    0.0000 O   0  0
   18.1379  -19.2768    0.0000 C   0  0
   16.3819  -17.5016    0.0000 C   0  0
   19.9775  -17.9388    0.0000 C   0  0
   19.5401  -19.2768    0.0000 C   0  0
   16.0989  -16.1315    0.0000 C   0  0
   21.3026  -17.5016    0.0000 O   0  0
   17.1474  -15.2052    0.0000 O   0  0
   14.7675  -15.7004    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  5  6  1  0
M  END
> <Source_Id>
C04431
C12838

> <Synonyms>
cis-4-Carboxymethylenebut-2-en-4-olide
 4-Carboxymethylenebut-2-en-4-olide
trans-4-Carboxymethylenebut-2-en-4-olide

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-4-Carboxymethylenebut-2-en-4-olide

> <Canonical_Smiles>
OC(=O)\C=C\1/OC(=O)C=C1

> <MMDid>
2987

> <Molecular_Formula>
C6H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.01096

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   20.8383  -17.2442    0.0000 C   0  0
   19.6295  -17.9451    0.0000 C   0  0
   22.0535  -17.9451    0.0000 C   0  0
   20.8383  -15.9126    0.0000 C   0  0
   20.8446  -18.9260    0.0000 O   0  0
   18.4207  -17.2442    0.0000 C   0  0
   23.2623  -17.2442    0.0000 C   0  0
   17.2055  -17.9451    0.0000 C   0  0
   15.9967  -17.2442    0.0000 C   0  0
   14.7816  -17.9451    0.0000 C   0  0
   15.9967  -15.9126    0.0000 C   0  0
   13.5727  -17.2442    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C04433

> <Synonyms>
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-3,7-Dimethylocta-1,6-diene-3,8-diol

> <Canonical_Smiles>
C\C(=C/CCC(C)(O)C=C)\CO

> <MMDid>
2988

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   19.2127  -17.4157    0.0000 C   0  0
   18.0232  -16.7324    0.0000 C   0  0
   20.3896  -16.7262    0.0000 C   0  0
   19.2063  -19.1303    0.0000 C   0  0
   16.8274  -17.4157    0.0000 C   0  0
   20.3896  -15.3720    0.0000 C   0  0
   18.0106  -19.8136    0.0000 O   0  0
   20.4023  -19.8136    0.0000 O   0  0
   15.6379  -16.7324    0.0000 C   0  0
   16.8274  -18.7951    0.0000 O   0  0
   21.5727  -14.6634    0.0000 O   0  0
   19.1812  -14.7078    0.0000 O   0  0
   15.6443  -15.3531    0.0000 O   0  0
   14.4484  -17.4221    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
  9 14  2  0
M  END
> <Source_Id>
C04434

> <Synonyms>
(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate
 4-Oxalomesaconate
 4-Oxalmesaconic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate

> <Canonical_Smiles>
OC(=O)\C=C(/CC(=O)C(=O)O)\C(=O)O

> <MMDid>
2989

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    8.1684   -5.9008    0.0000 C   0  0
    7.4458   -6.3113    0.0000 C   0  0
    8.8832   -6.3254    0.0000 C   0  0
    6.7308   -5.8867    0.0000 C   0  0
    8.8751   -7.1528    0.0000 C   0  0
    9.6023   -5.9191    0.0000 C   0  0
    6.7390   -5.0558    0.0000 C   0  0
    6.0119   -6.2930    0.0000 C   0  0
    8.1520   -7.5632    0.0000 C   0  0
    9.5859   -7.5774    0.0000 C   0  0
    6.0248   -4.6347    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C04435
LMPR0102020001

> <Synonyms>
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal
 cis-2-Methyl-5-isopropylhexa-2,5-dienal
LMPR0102020001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(Z)-2-Methyl-5-isopropylhexa-2,5-dienal

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(\C)/C=O

> <MMDid>
2990

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   18.6140  -19.0905    0.0000 C   0  0  2  0  0  0
   19.7853  -17.0223    0.0000 N   0  0
   17.5376  -18.3203    0.0000 O   0  0
   18.2024  -20.3516    0.0000 C   0  0  1  0  0  0
   20.9249  -16.3523    0.0000 C   0  0
   18.6457  -16.3523    0.0000 C   0  0
   16.4772  -19.0905    0.0000 C   0  0  1  0  0  0
   16.8728  -20.3516    0.0000 C   0  0  1  0  0  0
   18.9832  -21.4226    0.0000 O   0  0
   20.9249  -15.0280    0.0000 C   0  0
   18.6404  -15.0332    0.0000 N   0  0
   15.2162  -18.6737    0.0000 C   0  0
   16.0972  -21.4173    0.0000 O   0  0
   21.8166  -14.1311    0.0000 C   0  0
   14.9471  -17.3758    0.0000 O   0  0
   23.0775  -14.1311    0.0000 C   0  0
   13.6175  -17.3758    0.0000 P   0  0
   23.7107  -15.2231    0.0000 O   0  0
   23.7107  -13.0390    0.0000 O   0  0
   12.2986  -17.3758    0.0000 O   0  0
   13.6175  -16.0568    0.0000 O   0  0
   13.6823  -18.7002    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 17 22  2  0
  7  8  1  0
 10 11  1  0
M  END
> <Source_Id>
C04437

> <Synonyms>
1-(5-Phosphoribosyl)imidazole-4-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(5-Phosphoribosyl)imidazole-4-acetate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc(CC(=O)O)c2

> <MMDid>
2991

> <Molecular_Formula>
C10H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.05152

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
    7.6940   -9.0051    0.0000 C   0  0
    6.9905   -8.6016    0.0000 C   0  0
    7.6940   -9.7430    0.0000 C   0  0
    8.9767   -9.0051    0.0000 N   0  0
    6.2836   -9.0051    0.0000 C   0  0  1  0  0  0
    8.3319  -10.1120    0.0000 N   0  0
    8.9767   -9.7430    0.0000 C   0  0
    5.5836   -8.6016    0.0000 C   0  0
    6.2836   -9.8189    0.0000 N   0  0
    4.8767   -9.0051    0.0000 O   0  0
    5.5836   -7.7844    0.0000 O   0  0
    9.6775  -10.1506    0.0000 C   0  0
   10.3875   -9.7375    0.0000 C   0  0
   11.1000  -10.1458    0.0000 C   0  0
   11.8125   -9.7333    0.0000 C   0  0
   11.1018  -10.9708    0.0000 N   0  0
   12.5275  -10.1450    0.0000 O   0  0
   11.8115   -8.9083    0.0000 O   0  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  7 12  1  0
  1  2  1  0
 12 13  1  0
  1  3  2  0
 13 14  1  0
  1  4  1  0
 14 15  1  0
  2  5  1  0
 14 16  1  0
  3  6  1  0
 15 17  1  0
  4  7  2  0
 15 18  2  0
M  END
> <Source_Id>
C04441

> <Synonyms>
Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine
 2-(3-Carboxy-3-aminopropyl)-L-histidine
 EF-2 2-(3-carboxy-3-aminopropyl)-L-histidine
 Elongation factor 2 2-(3-carboxy-3-aminopropyl)-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine

> <Canonical_Smiles>
NC(CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
2992

> <Molecular_Formula>
C10H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.117156

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    6.0708  -27.3208    0.0000 C   0  0
    6.0708  -28.1458    0.0000 C   0  0
    6.7870  -28.5583    0.0000 C   0  0
    6.7870  -26.9083    0.0000 C   0  0
    7.4990  -27.3208    0.0000 C   0  0
    7.4955  -28.1458    0.0000 C   0  0
    8.2082  -28.5614    0.0000 C   0  0
    8.9244  -28.1519    0.0000 C   0  0
    8.9280  -27.3269    0.0000 C   0  0
    8.2153  -26.9114    0.0000 O   0  0
    9.6442  -26.9175    0.0000 C   0  0
   10.3547  -27.3350    0.0000 C   0  0
   11.0709  -26.9255    0.0000 C   0  0
   11.0745  -26.1005    0.0000 C   0  0
   10.3618  -25.6850    0.0000 C   0  0
    9.6455  -26.0944    0.0000 C   0  0
   11.7907  -25.6911    0.0000 O   0  0
    9.6371  -28.5675    0.0000 O   0  0
    8.2047  -29.3864    0.0000 O   0  0
    6.7890  -29.3833    0.0000 O   0  0
    5.3566  -26.9080    0.0000 O   0  0
   11.7836  -27.3411    0.0000 O   0  0
    9.6292  -29.3917    0.0000 C   0  0
  9 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
  8 18  1  0
  7  8  1  0
  7 19  2  0
  8  9  2  0
  3 20  1  0
  9 10  1  0
  1 21  1  0
 10  5  1  0
 13 22  1  0
 18 23  1  0
M  END
> <Source_Id>
C04443
3457-TETRAHYDROXY-3-METHOXYFLAVONE

> <Synonyms>
3',4',5,7-Tetrahydroxy-3-methoxyflavone
 3-Methoxy-5,7,3',4'-tetrahydroxyflavone
 3-O-Methylquercetin
3',4',5,7-tetrahydroxy-3-methoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3',4',5,7-Tetrahydroxy-3-methoxyflavone

> <Canonical_Smiles>
COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
2993

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   27.4542  -27.1583    0.0000 C   0  0
   27.4542  -27.9833    0.0000 C   0  0
   28.1704  -28.3958    0.0000 C   0  0
   28.1704  -26.7458    0.0000 C   0  0
   28.8824  -27.1583    0.0000 C   0  0
   28.8788  -27.9833    0.0000 C   0  0
   29.5915  -28.3989    0.0000 C   0  0
   30.3078  -27.9894    0.0000 C   0  0
   30.3113  -27.1644    0.0000 C   0  0
   29.5986  -26.7489    0.0000 O   0  0
   31.0275  -26.7550    0.0000 C   0  0
   31.7380  -27.1725    0.0000 C   0  0
   32.4543  -26.7630    0.0000 C   0  0
   32.4578  -25.9380    0.0000 C   0  0
   31.7451  -25.5225    0.0000 C   0  0
   31.0289  -25.9319    0.0000 C   0  0
   33.1740  -25.5286    0.0000 O   0  0
   31.0205  -28.4050    0.0000 O   0  0
   29.5880  -29.2239    0.0000 O   0  0
   28.1723  -29.2208    0.0000 O   0  0
   26.7399  -26.7455    0.0000 O   0  0
   33.1670  -27.1786    0.0000 O   0  0
   26.0252  -27.1576    0.0000 C   0  0
   33.8867  -25.9441    0.0000 C   0  0
   31.0125  -29.2292    0.0000 C   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
  8 18  1  0
  7  8  1  0
  7 19  2  0
  8  9  2  0
  3 20  1  0
  9 10  1  0
  1 21  1  0
 10  5  1  0
 13 22  1  0
 21 23  1  0
  9 11  1  0
 17 24  1  0
  1  2  2  0
 18 25  1  0
M  END
> <Source_Id>
C04444
35-DIHYDROXY-347-TRIMETHOXYFLAVONE

> <Synonyms>
3',5-Dihydroxy-3,4',7-trimethoxyflavone
 3,7,4'-Tri-O-methylquercetin
35-dihydroxy-347-trimethoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3',5-Dihydroxy-3,4',7-trimethoxyflavone

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(OC)c(O)c3

> <MMDid>
2994

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   18.0553  -17.2400    0.0000 C   0  0
   18.0553  -15.8319    0.0000 C   0  0
   16.8328  -17.9505    0.0000 N   0  0
   19.2649  -17.9312    0.0000 C   0  0
   16.8328  -15.1342    0.0000 S   0  0
   15.6294  -17.2400    0.0000 C   0  0
   19.2586  -19.3265    0.0000 O   0  0
   20.4618  -17.2337    0.0000 O   0  0
   15.6294  -15.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C04445
34-DEHYDRO-14-THIOMORPHOLINE-3-CARBOXY

> <Synonyms>
3,4-Dehydrothiomorpholine-3-carboxylate
3,4-dehydrothiomorpholine-3-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,4-Dehydrothiomorpholine-3-carboxylate

> <Canonical_Smiles>
OC(=O)C1=NCCSC1

> <MMDid>
2995

> <Molecular_Formula>
C5H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.01975

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   19.2486  -19.4829    0.0000 C   0  0
   18.0242  -20.1945    0.0000 C   0  0
   19.2486  -18.0726    0.0000 C   0  0
   20.4538  -20.1754    0.0000 O   0  0
   16.8124  -19.4829    0.0000 C   0  0
   18.0177  -21.5857    0.0000 O   0  0
   18.0242  -17.3739    0.0000 N   0  0
   16.8124  -18.0726    0.0000 C   0  0
   18.0242  -15.9828    0.0000 C   0  0
   16.8831  -15.1365    0.0000 C   0  0  1  0  0  0
   16.8766  -13.7262    0.0000 C   0  0
   15.6009  -15.6045    0.0000 N   0  0
   15.7355  -12.9250    0.0000 O   0  0
   18.1844  -13.2646    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
  7  8  2  0
M  END
> <Source_Id>
C04446

> <Synonyms>
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(3,4-Dihydroxypyridin-1-yl)-L-alanine

> <Canonical_Smiles>
N[C@@H](CN1=CC=C(O)C(=C1)O)C(=O)O

> <MMDid>
2996

> <Molecular_Formula>
C8H11N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.071883

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.0445  -16.8432    0.0000 C   0  0
   16.8200  -16.1446    0.0000 C   0  0
   18.0445  -18.2538    0.0000 C   0  0
   19.2495  -16.1381    0.0000 C   0  0
   15.6148  -16.8432    0.0000 C   0  0
   16.8200  -14.7471    0.0000 O   0  0
   16.8200  -18.9652    0.0000 N   0  0
   19.2560  -18.9461    0.0000 O   0  0
   20.4548  -16.8369    0.0000 O   0  0
   19.2432  -14.7471    0.0000 O   0  0
   15.6148  -18.2538    0.0000 C   0  0
   15.6082  -14.0545    0.0000 C   0  0
   16.8200  -20.3564    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 11  1  0
M  END
> <Source_Id>
C04447
3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE

> <Synonyms>
3-Carboxy-4-methoxy-N-methyl-2-pyridone
3-carboxy-4-methoxy-N-methyl-2-pyridone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Carboxy-4-methoxy-N-methyl-2-pyridone

> <Canonical_Smiles>
COC1=C(C(=O)O)C(=O)N(C)C=C1

> <MMDid>
2997

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   17.3823  -17.1830    0.0000 C   0  0
   18.5912  -17.8738    0.0000 C   0  0
   16.1797  -17.8738    0.0000 C   0  0
   17.3823  -15.7186    0.0000 C   0  0
   19.7938  -17.1830    0.0000 C   0  0
   14.9773  -17.1830    0.0000 C   0  0
   18.5212  -14.9578    0.0000 O   0  0
   16.2497  -14.9578    0.0000 O   0  0
   20.9964  -17.8738    0.0000 C   0  0
   19.7938  -15.8586    0.0000 O   0  0
   14.9773  -15.8586    0.0000 O   0  0
   13.7683  -17.8738    0.0000 O   0  0
   21.0348  -19.3834    0.0000 O   0  0
   22.2052  -17.1767    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
  9 14  2  0
M  END
> <Source_Id>
C04451

> <Synonyms>
4-Carboxy-2-hydroxyhexa-2,4-dienedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Carboxy-2-hydroxyhexa-2,4-dienedioate

> <Canonical_Smiles>
OC(=O)\C=C(\C=C(/O)\C(=O)O)/C(=O)O

> <MMDid>
2998

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   16.7493  -15.8208    0.0000 C   0  0  1  0  0  0
   16.7493  -17.2241    0.0000 C   0  0  1  0  0  0
   15.5265  -15.1257    0.0000 O   0  0
   17.9659  -15.1257    0.0000 O   0  0
   15.5265  -17.9255    0.0000 C   0  0  2  0  0  0
   17.9659  -17.9255    0.0000 O   0  0
   14.3165  -15.8208    0.0000 C   0  0  1  0  0  0
   19.1758  -15.8274    0.0000 C   0  0
   14.3165  -17.2241    0.0000 C   0  0  2  0  0  0
   15.5265  -19.3223    0.0000 O   0  0
   13.1129  -15.1257    0.0000 C   0  0
   19.1758  -17.2304    0.0000 C   0  0
   20.3795  -15.1323    0.0000 C   0  0
   13.1129  -17.9255    0.0000 O   0  0
   12.0445  -16.0269    0.0000 O   0  0
   20.3795  -17.9384    0.0000 C   0  0
   21.5960  -15.8274    0.0000 C   0  0
   21.5960  -17.2304    0.0000 C   0  0
   22.8060  -17.9255    0.0000 N   0  3
   24.3659  -17.0204    0.0000 O   0  0
   22.8124  -19.5451    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  1
 11 15  1  0
 12 16  2  0
 13 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  7  9  1  0
 17 18  2  0
M  CHG  2  19   1  21  -1
M  END
> <Source_Id>
C04452

> <Synonyms>
4-Nitrophenol-alpha-D-galactopyranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Nitrophenol-alpha-D-galactopyranoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
2999

> <Molecular_Formula>
C12H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.079769

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   17.5524  -18.2739    0.0000 C   0  0
   16.2823  -17.5863    0.0000 C   0  0  1  0  0  0
   18.7588  -17.5738    0.0000 C   0  0  1  0  0  0
   17.5649  -19.6617    0.0000 C   0  0
   15.1645  -18.2865    0.0000 C   0  0  2  0  0  0
   16.3398  -16.1922    0.0000 C   0  0
   18.7652  -16.1797    0.0000 C   0  0  2  0  0  0
   21.1719  -17.5802    0.0000 C   0  0
   16.3646  -20.3495    0.0000 C   0  0
   15.1645  -19.6555    0.0000 C   0  0  1  0  0  0
   13.9705  -17.6052    0.0000 C   0  0
   14.9643  -17.0363    0.0000 C   0  0
   17.5462  -15.4921    0.0000 C   0  0
   19.9716  -15.4796    0.0000 C   0  0  2  0  0  0
   18.6513  -14.7483    0.0000 C   0  0
   21.1781  -16.1861    0.0000 C   0  0
   13.9705  -20.3556    0.0000 C   0  0  1  0  0  0
   12.7889  -18.2865    0.0000 C   0  0
   19.9780  -14.1232    0.0000 C   0  0  1  0  0  0
   12.7889  -19.6555    0.0000 C   0  0
   14.0280  -21.7122    0.0000 C   0  0
   21.1594  -13.4479    0.0000 C   0  0
   18.8027  -13.4418    0.0000 C   0  0
   11.6138  -20.3306    0.0000 O   0  0
   22.3347  -14.1294    0.0000 C   0  0
   22.3347  -15.4860    0.0000 C   0  0
   23.6911  -15.4860    0.0000 C   0  0
   24.3725  -14.3107    0.0000 C   0  0
   24.3725  -16.6674    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  6
 19 22  1  0
 19 23  1  6
 20 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  7 13  1  0
 10  9  1  1
 14 16  1  1
 18 20  1  0
M  END
> <Source_Id>
C04453
C04453

> <Synonyms>
4alpha-Methyl-5alpha-cholest-7-en-3-one
4alpha-Methyl-5alpha-cholest-7-en-3-one

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4alpha-Methyl-5alpha-cholest-7-en-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3000

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -2.0448   -2.6552    0.0000 P   0  0
   -1.2966   -2.6586    0.0000 O   0  0
   -2.7966   -2.6552    0.0000 O   0  0
   -2.0448   -1.9035    0.0000 O   0  0
   -2.0483   -3.4034    0.0000 O   0  0
   -0.6448   -2.2828    0.0000 C   0  0
   -0.6448   -1.5345    0.0000 C   0  0
   -0.6448   -0.7828    0.0000 C   0  0
    0.1034   -1.5345    0.0000 O   0  0
   -0.6448   -0.0345    0.0000 C   0  0
    0.1034   -0.7828    0.0000 O   0  0
   -0.6448    0.7172    0.0000 C   0  0
    0.1034   -0.0345    0.0000 O   0  0
    0.0034    1.0931    0.0000 N   0  0
    0.8069    1.5035    0.0000 C   0  0
    0.8069    2.2621    0.0000 C   0  0
    1.4586    1.1207    0.0000 N   0  0
    1.4586    2.6379    0.0000 C   0  0
    0.1586    2.6379    0.0000 N   0  0
    2.1172    1.5035    0.0000 C   0  0
    2.1172    2.2621    0.0000 N   0  0
    1.4552    3.3862    0.0000 O   0  0
    2.7655    1.1310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 20 23  2  0
 20 21  1  0
M  END
> <Source_Id>
C04454
CPD-1086

> <Synonyms>
5-Amino-6-(5'-phosphoribitylamino)uracil
 5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine
 5-Amino-6-(5-phosphoribitylamino)uracil
5-amino-6-(5'-phosphoribitylamino)uracil

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Amino-6-(5'-phosphoribitylamino)uracil

> <Canonical_Smiles>
NC1=C(NCC(O)C(O)C(O)COP(=O)(O)O)NC(=O)NC1=O

> <MMDid>
3001

> <Molecular_Formula>
C9H17N4O9P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.073318

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   19.3245  -17.2758    0.0000 C   0  0
   19.3245  -18.6658    0.0000 C   0  0
   19.3245  -15.9371    0.0000 C   0  0
   20.7145  -17.2758    0.0000 O   0  0
   19.3245  -20.0620    0.0000 C   0  0
   20.7145  -18.6658    0.0000 O   0  0
   19.7089  -14.4896    0.0000 C   0  0
   17.9283  -15.9371    0.0000 O   0  0
   18.1140  -20.7603    0.0000 O   0  0
   19.3245  -13.0933    0.0000 C   0  0
   16.7241  -20.7603    0.0000 P   0  0
   20.5288  -12.4015    0.0000 O   0  0
   18.1140  -12.4015    0.0000 O   0  0
   15.3278  -20.7603    0.0000 O   0  0
   16.7241  -19.3640    0.0000 O   0  0
   16.7177  -22.1502    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
M  END
> <Source_Id>
C04456
CPD-645

> <Synonyms>
6-Phospho-5-dehydro-2-deoxy-D-gluconate
 5-Dehydro-2-deoxy-D-gluconate 6-phosphate
5-dehydro-2-deoxy-D-gluconate 6-phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Phospho-5-dehydro-2-deoxy-D-gluconate

> <Canonical_Smiles>
OC(CC(=O)O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
3002

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910582D

 29 28  0  0  1  0            999 V2000
   -1.6207    1.3621    0.0000 O   0  0
   -1.6172    2.1621    0.0000 C   0  0
   -0.3034    1.3621    0.0000 P   0  0
   -2.2966    2.6207    0.0000 C   0  0  2  0  0  0
   -0.9759    2.6448    0.0000 O   0  0
   -0.2897    0.4586    0.0000 O   0  0
    0.5034    1.3621    0.0000 O   0  0
   -0.3034    2.1724    0.0000 O   0  0
   -3.3034    2.1586    0.0000 N   0  0
   -2.2966    3.4138    0.0000 C   0  0
    0.4069    0.0586    0.0000 C   0  0
   -3.9724    2.6345    0.0000 C   0  0
    0.4069   -0.7483    0.0000 C   0  0
   -4.7448    2.3655    0.0000 C   0  0  1  0  0  0
   -3.9724    3.4414    0.0000 O   0  0
    1.0862   -1.1690    0.0000 C   0  0
   -0.2931   -1.1483    0.0000 O   0  0
   -5.4241    2.8276    0.0000 C   0  0
   -4.7517    1.5759    0.0000 N   0  0
    1.0862   -2.0966    0.0000 O   0  0
    2.4586   -2.0862    0.0000 P   0  0
    3.2621   -2.0828    0.0000 O   0  0
    2.4586   -1.2828    0.0000 O   0  0
    2.4586   -2.8966    0.0000 O   0  0
    3.9621   -2.4862    0.0000 C   0  0
    3.9621   -3.2966    0.0000 C   0  0
    4.6586   -3.7000    0.0000 C   0  0
    3.2621   -3.7000    0.0000 O   0  0
    4.6552   -4.5034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  6
  4 10  1  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  6
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9   3   6   7   8  11  13  16  17  20
M  SBL   1  2   2  20
M  SDI   1  4   -0.9793    0.9276   -0.9793    1.8207
M  SDI   1  4    1.7310   -1.6207    1.7310   -2.5207
M  END
> <Source_Id>
C04457

> <Synonyms>
D-Alanyl-alanyl-poly(glycerolphosphate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Alanyl-alanyl-poly(glycerolphosphate)

> <Canonical_Smiles>
C[C@@H](N)C(=O)N[C@H](C)C(=O)OP(=O)(O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
3003

> <Molecular_Formula>
C12H26N2O13P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.091017

$$$$

  SciTegic01210910582D

 48 50  0  0  1  0            999 V2000
   -0.6034   -0.2517    0.0000 C   0  0  2  0  0  0
   -0.3862    0.4241    0.0000 C   0  0  2  0  0  0
    0.4276   -1.5310    0.0000 O   0  0
   -1.3138   -0.2517    0.0000 C   0  0  2  0  0  0
    0.2690    0.9897    0.0000 O   0  0
   -0.9621    0.8345    0.0000 O   0  0
    0.0138   -2.7034    0.0000 C   0  0  1  0  0  0
   -1.5276    0.4241    0.0000 C   0  0  1  0  0  0
   -2.0138   -0.5345    0.0000 C   0  0
   -1.5069   -0.9310    0.0000 O   0  0
    0.2724    1.6897    0.0000 C   0  0  2  0  0  0
    0.3759   -3.3172    0.0000 C   0  0  2  0  0  0
   -0.6966   -2.7138    0.0000 O   0  0
   -2.1966    0.6448    0.0000 C   0  0
   -2.5690   -0.1000    0.0000 O   0  0
   -0.3379    2.0483    0.0000 C   0  0  2  0  0  0
    0.8897    2.0483    0.0000 C   0  0  1  0  0  0
    0.0241   -3.9414    0.0000 C   0  0  1  0  0  0
    1.3310   -3.1966    0.0000 N   0  0
   -1.0448   -3.3276    0.0000 C   0  0  2  0  0  0
   -0.3379    2.7621    0.0000 C   0  0  1  0  0  0
   -1.1552    1.6655    0.0000 N   0  0
    0.8897    2.7621    0.0000 C   0  0  2  0  0  0
    1.5000    1.7000    0.0000 O   0  0
   -0.6828   -3.9414    0.0000 C   0  0  2  0  0  0
    0.3828   -4.5483    0.0000 O   0  0
    2.0621   -2.6586    0.0000 C   0  0
   -1.7483   -3.3345    0.0000 C   0  0
    0.2724    3.1138    0.0000 C   0  0  2  0  0  0
   -0.8483    3.3241    0.0000 O   0  0
   -1.7621    2.0207    0.0000 C   0  0
    1.6690    3.0586    0.0000 O   0  0
   -1.0310   -4.5517    0.0000 O   0  0
    1.0862   -4.5483    0.0000 P   0  0
   -2.1483   -2.8345    0.0000 O   0  0
    0.2690    3.8172    0.0000 N   0  0
   -1.7586    2.7241    0.0000 N   0  0
   -2.3724    1.6724    0.0000 N   0  0
    2.3724    3.0586    0.0000 P   0  0
    1.7897   -4.5483    0.0000 O   0  0
    1.0862   -3.8414    0.0000 O   0  0
    1.0862   -5.2517    0.0000 O   0  0
    0.8793    4.1724    0.0000 C   0  0
    3.0759    3.0586    0.0000 O   0  0
    2.3759    3.7310    0.0000 O   0  0
    2.3724    2.3552    0.0000 O   0  0
    1.3552    3.8759    0.0000 N   0  0
    0.8759    4.8759    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
  4 10  1  0
 11  5  1  6
  7 12  1  0
  7 13  1  0
  8 14  1  6
  9 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  1
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  6
 21 29  1  0
 21 30  1  6
 22 31  1  0
 23 32  1  6
 25 33  1  1
 26 34  1  0
 28 35  1  0
 29 36  1  1
 31 37  1  0
 31 38  2  0
 32 39  1  0
 34 40  1  0
 34 41  1  0
 34 42  2  0
 36 43  1  0
 39 44  1  0
 39 45  1  0
 39 46  2  0
 43 47  1  0
 43 48  2  0
  6  8  1  0
 20 25  1  0
 23 29  1  0
M  END
> <Source_Id>
C04458

> <Synonyms>
Dihydrostreptomycin 6,3''-bis-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrostreptomycin 6,3''-bis-phosphate

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
3004

> <Molecular_Formula>
C21H43N7O18P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.213987

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   19.1357  -17.2441    0.0000 C   0  0  1  0  0  0
   19.1357  -18.6355    0.0000 C   0  0  1  0  0  0
   17.9277  -16.5545    0.0000 O   0  0
   20.3249  -16.5545    0.0000 O   0  0
   17.9277  -19.3377    0.0000 C   0  0  2  0  0  0
   20.3602  -19.4832    0.0000 N   0  0
   16.7385  -17.2441    0.0000 C   0  0  1  0  0  0
   20.3249  -15.1757    0.0000 P   0  0
   16.7385  -18.6355    0.0000 C   0  0  1  0  0  0
   17.9277  -20.7165    0.0000 O   0  0
   21.9693  -18.7937    0.0000 C   0  0
   15.5431  -16.5545    0.0000 C   0  0
   18.9459  -15.1757    0.0000 O   0  0
   21.6973  -15.1693    0.0000 O   0  0
   20.3249  -13.7969    0.0000 O   0  0
   15.5431  -19.3186    0.0000 O   0  0
   23.1585  -19.4832    0.0000 C   0  0
   21.9631  -17.4148    0.0000 O   0  0
   14.9958  -15.6020    0.0000 O   0  0
   13.6168  -15.6084    0.0000 P   0  0
   13.6232  -16.9872    0.0000 O   0  0
   12.2442  -15.6084    0.0000 O   0  0
   13.6168  -14.2358    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 11 17  1  0
 11 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  7  9  1  0
M  END
> <Source_Id>
C04461

> <Synonyms>
N-Acetyl-D-glucosamine 1,6-bisphosphate
 N-Acetyl-alpha-D-glucosamine 1,6-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 1,6-bisphosphate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1OP(=O)(O)O

> <MMDid>
3005

> <Molecular_Formula>
C8H17NO12P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.022603

$$$$

  SciTegic01210910582D

 20 19  0  0  1  0            999 V2000
    6.0721  -11.7100    0.0000 C   0  0  1  0  0  0
    6.0721  -12.5376    0.0000 N   0  0
    5.3583  -11.2962    0.0000 C   0  0
    6.7893  -11.2962    0.0000 C   0  0
    6.7893  -12.9549    0.0000 C   0  0
    4.6376  -11.7100    0.0000 C   0  0
    7.5100  -11.7100    0.0000 O   0  0
    6.7893  -10.4652    0.0000 O   0  0
    7.5100  -12.5376    0.0000 C   0  0
    6.7893  -13.7824    0.0000 O   0  0
    3.9204  -11.2962    0.0000 C   0  0
    8.2273  -12.9549    0.0000 C   0  0
    3.2031  -11.7100    0.0000 C   0  0
    8.9480  -12.5376    0.0000 C   0  0
    2.4824  -11.2962    0.0000 C   0  0
    3.2031  -12.5342    0.0000 O   0  0
    9.6652  -12.9549    0.0000 O   0  0
    8.9480  -11.7100    0.0000 O   0  0
    1.7652  -11.7100    0.0000 O   0  0
    2.4824  -10.4721    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
M  END
> <Source_Id>
C04462

> <Synonyms>
N-Succinyl-2-L-amino-6-oxoheptanedioate
 N-Succinyl-L-2-amino-6-oxoheptanedioate
 N-Succinyl-L-2-amino-6-oxopimelate
 N-Succinyl-2-amino-6-oxo-L-pimelic acid
 N-Succinyl-epsilon-keto-L-aminopimelic acid
 (S)-2-(Succinylamino)-6-oxoheptanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Succinyl-2-L-amino-6-oxoheptanedioate

> <Canonical_Smiles>
OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O

> <MMDid>
3006

> <Molecular_Formula>
C11H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.079769

$$$$

  SciTegic01210910582D

 91 92  0  0  0  0            999 V2000
   16.8145  -12.4538    0.0000 C   0  0
   17.5289  -12.0413    0.0000 C   0  0
   18.2434  -12.4538    0.0000 C   0  0
   18.9579  -12.0413    0.0000 C   0  0
   19.6724  -12.4538    0.0000 C   0  0
   20.3868  -12.0413    0.0000 C   0  0
   21.1013  -12.4538    0.0000 C   0  0
   21.8158  -12.0413    0.0000 C   0  0
   22.5302  -12.4538    0.0000 C   0  0
   23.2447  -12.0413    0.0000 C   0  0
   23.9592  -12.4538    0.0000 C   0  0
   24.6736  -12.0413    0.0000 C   0  0
   25.3881  -12.4538    0.0000 C   0  0
   26.1026  -12.0413    0.0000 C   0  0
   26.8171  -12.4538    0.0000 C   0  0
   27.5315  -12.0413    0.0000 C   0  0
   17.7253  -11.2293    0.0000 C   0  0
   18.4397  -10.8168    0.0000 C   0  0
   19.1542  -11.2293    0.0000 C   0  0
   19.8687  -10.8168    0.0000 C   0  0
   20.5832  -11.2293    0.0000 C   0  0
   21.2976  -10.8168    0.0000 C   0  0
   22.0121  -11.2293    0.0000 C   0  0
   22.7266  -10.8168    0.0000 C   0  0
   23.4410  -11.2293    0.0000 C   0  0
   24.1555  -10.8168    0.0000 C   0  0
   24.8700  -11.2293    0.0000 C   0  0
   25.5844  -10.8168    0.0000 C   0  0
   16.8767  -10.7898    0.0000 C   0  0
    5.5238  -10.8450    0.0000 C   0  0
    4.8094  -10.4325    0.0000 C   0  0
    4.0949  -10.8450    0.0000 C   0  0
    3.3804  -10.4325    0.0000 C   0  0
    2.6660  -10.8450    0.0000 C   0  0
    1.9515  -10.4325    0.0000 C   0  0
    1.2370  -10.8450    0.0000 C   0  0
    0.5225  -10.4325    0.0000 C   0  0
   -0.1919  -10.8450    0.0000 C   0  0
   -0.9064  -10.4325    0.0000 C   0  0
   -1.6209  -10.8450    0.0000 C   0  0
   -2.3353  -10.4325    0.0000 C   0  0
   -3.0498  -10.8450    0.0000 C   0  0
   -3.7643  -10.4325    0.0000 C   0  0
    6.2374  -10.4313    0.0000 C   0  0
    9.2642   -9.6208    0.0000 C   0  0
    9.9787   -9.2083    0.0000 C   0  0
   10.6931   -9.6208    0.0000 C   0  0
   11.4076   -9.2083    0.0000 C   0  0
   12.1221   -9.6208    0.0000 C   0  0
   12.8366   -9.2083    0.0000 C   0  0
   13.5510   -9.6208    0.0000 C   0  0
   14.2655   -9.2083    0.0000 C   0  0
   14.9800   -9.6208    0.0000 C   0  0
   15.6944   -9.2083    0.0000 C   0  0
   16.4089   -9.6208    0.0000 C   0  0
   17.1234   -9.2083    0.0000 C   0  0
   10.4775  -12.8720    0.0000 C   0  0  1  0  0  0
   11.1811  -12.4538    0.0000 O   0  0
    9.7626  -12.4613    0.0000 O   0  0
   10.4775  -13.6891    0.0000 C   0  0  1  0  0  0
   11.8884  -12.0583    0.0000 C   0  0  2  0  0  0
    9.0589  -12.8720    0.0000 C   0  0  1  0  0  0
    9.7626  -14.1031    0.0000 C   0  0  2  0  0  0
   11.1811  -14.0962    0.0000 O   0  0
   12.5887  -12.4724    0.0000 O   0  0
   11.8884  -11.2371    0.0000 C   0  0  2  0  0  0
    9.0589  -13.6891    0.0000 C   0  0  2  0  0  0
    8.3586  -12.4613    0.0000 C   0  0
    9.7737  -15.0820    0.0000 O   0  0
   13.2992  -12.0583    0.0000 C   0  0  2  0  0  0
   12.5887  -10.8341    0.0000 C   0  0  1  0  0  0
   11.1846  -10.8341    0.0000 O   0  0
    8.3586  -14.0962    0.0000 O   0  0
    8.3586  -11.6587    0.0000 O   0  0
   13.2992  -11.2371    0.0000 C   0  0  1  0  0  0
   14.0072  -12.4613    0.0000 C   0  0
   12.5887  -10.0204    0.0000 O   0  0
    8.3586  -10.8451    0.0000 C   0  0
   14.1538  -10.7462    0.0000 O   0  0
   14.7109  -12.0549    0.0000 O   0  0
    7.6548  -10.4421    0.0000 C   0  0
    9.0589  -10.4421    0.0000 O   0  0
   15.4147  -12.4538    0.0000 C   0  0
    6.9512  -10.8451    0.0000 C   0  0
    7.6548   -9.6242    0.0000 C   0  0
   16.1108  -12.0549    0.0000 C   0  0
   15.4147  -13.2716    0.0000 O   0  0
    6.9512  -11.6587    0.0000 O   0  0
    8.4284   -9.1811    0.0000 C   0  0
   16.1108  -11.2371    0.0000 C   0  0
   16.8145  -13.2716    0.0000 O   0  0
  1  2  1  0
 47 48  1  0
 24 25  1  0
 48 49  1  0
 12 13  1  0
 49 50  1  0
 25 26  1  0
 50 51  1  0
  6  7  1  0
 51 52  1  0
 26 27  1  0
 52 53  1  0
 29 17  1  0
 53 54  1  0
 13 14  1  0
 54 55  1  0
 27 28  1  0
 55 56  1  0
  3  4  1  0
 14 15  1  0
 30 44  1  0
  7  8  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  0
 32 33  1  0
  8  9  1  0
 33 34  1  0
 17 18  1  0
 34 35  1  0
  4  5  1  0
 35 36  1  0
 18 19  1  0
 36 37  2  0
  9 10  2  0
 37 38  1  0
 19 20  1  0
 38 39  1  0
  2  3  1  0
 39 40  1  0
 20 21  1  0
 40 41  1  0
 10 11  1  0
 41 42  1  0
 21 22  1  0
 42 43  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 45 46  1  0
 23 24  1  0
 46 47  1  0
 57 58  1  6
 57 59  1  0
 57 60  1  0
 61 58  1  1
 59 62  1  0
 60 63  1  0
 60 64  1  6
 61 65  1  0
 61 66  1  0
 62 67  1  0
 62 68  1  1
 63 69  1  1
 65 70  1  0
 66 71  1  0
 66 72  1  1
 67 73  1  6
 68 74  1  0
 70 75  1  0
 70 76  1  6
 71 77  1  6
 74 78  1  0
 75 79  1  1
 76 80  1  0
 78 81  1  0
 78 82  2  0
 80 83  1  0
 81 84  1  0
 81 85  1  0
 83 86  1  0
 83 87  2  0
 84 88  1  0
 85 89  1  0
 86  1  1  0
 86 90  1  0
 89 45  1  0
  1 91  1  0
 90 29  1  0
 63 67  1  0
 71 75  1  0
 84 44  1  0
M  END
> <Source_Id>
C04465
LMFA01160002

> <Synonyms>
alpha,alpha'-Trehalose 6,6'-bismycolate
LMFA01160002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha,alpha'-Trehalose 6,6'-bismycolate

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@@H]1O[C@@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
3007

> <Molecular_Formula>
C76H142O15

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1295.034875

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    5.4246  -14.0375    0.0000 C   0  0
    6.1366  -13.6250    0.0000 C   0  0
    5.4225  -12.3910    0.0000 C   0  0
    6.1348  -12.8030    0.0000 C   0  0
    6.8478  -12.3922    0.0000 C   0  0
    6.8485  -11.5693    0.0000 C   0  0
    6.1362  -11.1573    0.0000 C   0  0  1  0  0  0
    5.4232  -11.5681    0.0000 C   0  0  2  0  0  0
    4.7084  -13.6250    0.0000 C   0  0
    4.7084  -12.8000    0.0000 C   0  0
    3.9939  -12.3875    0.0000 C   0  0
    3.2794  -12.8000    0.0000 C   0  0
    3.2794  -13.6250    0.0000 C   0  0
    3.9939  -14.0375    0.0000 C   0  0
    4.7091  -11.1550    0.0000 O   0  0
    6.1369  -10.3323    0.0000 O   0  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 15  1  1
  8  3  1  0
  7 16  1  1
M  END
> <Source_Id>
C04468

> <Synonyms>
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol
 cis-3,4-Dihydroxy-3,4-dihydrophenanthrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-cis-3,4-Dihydrophenanthrene-3,4-diol

> <Canonical_Smiles>
O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O

> <MMDid>
3008

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   19.0270  -15.9964    0.0000 C   0  0
   19.7415  -17.2064    0.0000 C   0  0
   17.6304  -15.9964    0.0000 C   0  0
   19.7286  -14.7801    0.0000 C   0  0
   19.0336  -18.4162    0.0000 C   0  0
   16.9354  -17.2127    0.0000 C   0  0
   21.1251  -14.7735    0.0000 C   0  0
   17.6304  -18.4162    0.0000 C   0  0
   21.8203  -13.5572    0.0000 C   0  0
   21.8266  -15.9835    0.0000 C   0  0
   16.9290  -19.6262    0.0000 C   0  0
   15.5324  -19.6262    0.0000 C   0  0
   17.6304  -20.8427    0.0000 C   0  0
   14.1294  -19.6262    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  3  0
  6  8  2  0
M  END
> <Source_Id>
C04469

> <Synonyms>
(+/-)-2-(4'-Isobutylphenyl)propionitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-2-(4'-Isobutylphenyl)propionitrile

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C#N

> <MMDid>
3009

> <Molecular_Formula>
C13H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.136099

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   17.3889  -17.5676    0.0000 C   0  0  1  0  0  0
   18.6055  -16.8724    0.0000 C   0  0
   16.1786  -16.8724    0.0000 C   0  0  1  0  0  0
   17.3889  -19.0409    0.0000 O   0  0
   19.8158  -17.5676    0.0000 C   0  0
   14.9685  -17.5676    0.0000 C   0  0
   16.1786  -15.4691    0.0000 O   0  0
   21.0260  -16.8724    0.0000 C   0  0
   19.8158  -19.0409    0.0000 O   0  0
   13.7517  -16.8724    0.0000 O   0  0
   22.2427  -17.5676    0.0000 O   0  0
   21.0260  -15.4691    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  1
  5  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  1  0
  8 12  2  0
M  END
> <Source_Id>
C04471

> <Synonyms>
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate

> <Canonical_Smiles>
O[C@@H](CC(=O)C(=O)O)[C@H](O)C=O

> <MMDid>
3010

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
   -2.2552   -0.0069    0.0000 P   0  0
   -1.5069   -0.0103    0.0000 O   0  0
   -3.0069   -0.0069    0.0000 O   0  0
   -2.2552    0.7414    0.0000 O   0  0
   -2.2586   -0.7586    0.0000 O   0  0
   -0.7552   -0.0069    0.0000 C   0  0  1  0  0  0
   -0.3793    0.6552    0.0000 C   0  0  1  0  0  0
   -0.3690   -0.6552    0.0000 C   0  0  1  0  0  0
    0.3828    0.6621    0.0000 C   0  0  2  0  0  0
   -0.7586    1.2966    0.0000 O   0  0
    0.3793   -0.6517    0.0000 C   0  0  1  0  0  0
   -0.7379   -1.3103    0.0000 O   0  0
    0.7552    0.0069    0.0000 C   0  0  1  0  0  0
    0.7552    1.3103    0.0000 O   0  0
   -0.7552    2.0448    0.0000 P   0  0
    0.7586   -1.2966    0.0000 O   0  0
    1.5035    0.0069    0.0000 O   0  0
   -1.5069    2.0448    0.0000 O   0  0
   -0.7552    2.7966    0.0000 O   0  0
   -0.0069    2.0414    0.0000 O   0  0
    0.7552   -2.0448    0.0000 P   0  0
    2.2517    0.0069    0.0000 P   0  0
    1.5069   -2.0483    0.0000 O   0  0
    0.0069   -2.0448    0.0000 O   0  0
    0.7517   -2.7966    0.0000 O   0  0
    3.0035    0.0034    0.0000 O   0  0
    2.2552    0.7586    0.0000 O   0  0
    2.2483   -0.7414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  1
 13 17  1  6
 15 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 22 28  2  0
 11 13  1  0
M  END
> <Source_Id>
C04477
HMDB01187

> <Synonyms>
1D-myo-Inositol 1,3,4,6-tetrakisphosphate
 D-myo-Inositol 1,3,4,6-tetrakisphosphate
 Inositol 1,3,4,6-tetrakisphosphate
1D-Myo-inositol 1,3,4,6-tetrakisphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,6-tetrakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
3011

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   18.8370  -16.6627    0.0000 C   0  0  1  0  0  0
   20.0554  -15.9691    0.0000 O   0  0
   18.8370  -18.0678    0.0000 C   0  0  1  0  0  0
   17.6244  -15.9634    0.0000 C   0  0  1  0  0  0
   21.2679  -16.6627    0.0000 C   0  0  3  0  0  0
   20.0554  -18.7673    0.0000 C   0  0  1  0  0  0
   17.6244  -18.7730    0.0000 O   0  0
   16.4179  -16.6570    0.0000 C   0  0
   17.6244  -14.5700    0.0000 O   0  0
   21.2679  -18.0678    0.0000 C   0  0
   22.2531  -15.6660    0.0000 C   0  0
   22.5445  -17.1642    0.0000 O   0  0
   20.0554  -20.1721    0.0000 O   0  0
   15.2052  -15.9634    0.0000 O   0  0
   23.6112  -16.0215    0.0000 O   0  0
   21.8741  -14.3136    0.0000 O   0  0
   13.8121  -15.9634    0.0000 P   0  0
   12.4131  -15.9517    0.0000 O   0  0
   13.7771  -17.3565    0.0000 O   0  0
   13.7771  -14.5643    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  4
  5 12  1  0
  6 13  1  1
  8 14  1  0
 11 15  1  0
 11 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  6 10  1  0
M  END
> <Source_Id>
C04478

> <Synonyms>
3-Deoxy-D-manno-octulosonate 8-phosphate
 2-Dehydro-3-deoxy-D-octonate 8-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Deoxy-D-manno-octulosonate 8-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@H]1OC(O)(C[C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
3012

> <Molecular_Formula>
C8H15O11P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.035202

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   16.8297  -16.8918    0.0000 C   0  0
   18.0392  -17.5931    0.0000 C   0  0
   15.6138  -17.5931    0.0000 C   0  0
   16.8297  -15.4959    0.0000 O   0  0
   19.2487  -16.8918    0.0000 C   0  0
   14.4043  -16.8918    0.0000 C   0  0
   20.4646  -17.5931    0.0000 C   0  0
   13.1884  -17.5931    0.0000 C   0  0
   21.6741  -16.8918    0.0000 C   0  0
   11.9789  -16.8918    0.0000 O   0  0
   13.1884  -18.9956    0.0000 O   0  0
   22.8834  -17.5931    0.0000 C   0  0
   21.6741  -15.4959    0.0000 O   0  0
   22.8834  -18.9956    0.0000 O   0  0
   24.0995  -16.8918    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C04479

> <Synonyms>
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate

> <Canonical_Smiles>
OC(=O)CCC(=O)\C=C\C=C(/O)\C(=O)O

> <MMDid>
3013

> <Molecular_Formula>
C9H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.04774

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   18.0016  -17.0753    0.0000 C   0  0
   19.4750  -16.1756    0.0000 C   0  0
   18.0016  -18.7407    0.0000 C   0  0
   16.9223  -16.2154    0.0000 C   0  0
   20.6359  -16.8781    0.0000 C   0  0
   19.4518  -14.7830    0.0000 O   0  0
   16.5456  -19.5820    0.0000 C   0  0
   16.9750  -14.7996    0.0000 O   0  0
   15.8198  -16.8305    0.0000 O   0  0
   20.6359  -18.1371    0.0000 O   0  0
   21.7268  -16.2398    0.0000 O   0  0
   15.4547  -18.9495    0.0000 C   0  0
   14.3638  -19.5877    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
 12 13  2  0
M  END
> <Source_Id>
C04480

> <Synonyms>
3-Carboxy-2-hydroxymuconate semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Carboxy-2-hydroxymuconate semialdehyde

> <Canonical_Smiles>
OC(=O)\C(=C(/C=C\C=O)\C(=O)O)\O

> <MMDid>
3014

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   17.4643  -18.9143    0.0000 C   0  0  1  0  0  0
   18.6621  -18.2948    0.0000 C   0  0  1  0  0  0
   16.2842  -18.2308    0.0000 C   0  0  1  0  0  0
   17.4643  -20.2815    0.0000 C   0  0
   18.6798  -16.8752    0.0000 C   0  0
   20.9876  -18.2541    0.0000 C   0  0
   15.0804  -18.9143    0.0000 C   0  0  2  0  0  0
   16.2842  -16.8576    0.0000 C   0  0
   16.2842  -20.9593    0.0000 C   0  0
   19.8542  -16.2266    0.0000 C   0  0  2  0  0  0
   17.4643  -16.1798    0.0000 C   0  0  2  0  0  0
   18.2072  -15.5137    0.0000 C   0  0
   20.9993  -16.9103    0.0000 C   0  0
   15.0687  -20.2641    0.0000 C   0  0  2  0  0  0
   13.9060  -18.2308    0.0000 C   0  0
   15.0804  -17.5354    0.0000 C   0  0
   19.8776  -14.8653    0.0000 C   0  0  1  0  0  0
   17.0327  -15.2326    0.0000 O   0  0
   13.8886  -20.9419    0.0000 C   0  0
   12.7024  -18.9143    0.0000 C   0  0
   21.0637  -14.1992    0.0000 C   0  0
   18.6915  -13.8660    0.0000 C   0  0
   12.6848  -20.2641    0.0000 C   0  0  1  0  0  0
   22.2322  -14.9003    0.0000 C   0  0
   11.4813  -20.9419    0.0000 O   0  0
   23.4242  -14.2341    0.0000 C   0  0
   24.5927  -14.9352    0.0000 O   0  0
   23.4417  -12.8728    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 11 18  1  6
 14 19  1  6
 15 20  1  0
 17 21  1  0
 17 22  1  6
 19 23  1  0
 21 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  1
 20 23  1  0
M  END
> <Source_Id>
C04483

> <Synonyms>
3alpha,12alpha-Dihydroxy-5beta-cholanate
 Deoxycholic acid
 Deoxycholate
 3alpha,12alpha-Dihydroxy-5beta-cholanic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C

> <MMDid>
3015

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.6034    0.4138    0.0000 C   0  0
   -0.6034   -0.4138    0.0000 C   0  0
    0.1103    0.8241    0.0000 C   0  0
   -1.3172    0.8241    0.0000 C   0  0
    0.1103   -0.8241    0.0000 C   0  0
    0.8241    0.4138    0.0000 C   0  0
   -1.3172    1.6483    0.0000 O   0  0
   -2.0345    0.4138    0.0000 O   0  0
    0.8241   -0.4138    0.0000 C   0  0
    0.1103   -1.6517    0.0000 O   0  0
    1.5379    0.8241    0.0000 O   0  0
    1.5379   -0.8241    0.0000 O   0  0
    0.8172   -1.2345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C04484

> <Synonyms>
4-Carboxy-2-hydroxymuconate semialdehyde
 4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Carboxy-2-hydroxymuconate semialdehyde

> <Canonical_Smiles>
OC(=O)\C(=C/C(=C\C=O)/C(=O)O)\O

> <MMDid>
3016

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.3201  -17.5796    0.0000 C   0  0
   22.6123  -17.5796    0.0000 C   0  0
   20.1892  -18.2257    0.0000 S   0  0
   21.3201  -16.2754    0.0000 C   0  0
   22.6123  -16.2754    0.0000 C   0  0
   23.7310  -18.2257    0.0000 S   0  0
   19.0705  -17.5796    0.0000 C   0  0
   19.0705  -16.2754    0.0000 C   0  0
   24.8617  -16.2754    0.0000 C   0  0
   24.8617  -17.5796    0.0000 C   0  0
   17.9457  -18.2257    0.0000 C   0  0
   16.8150  -17.5737    0.0000 C   0  0
   15.6902  -18.2257    0.0000 C   0  0
   14.5654  -17.5737    0.0000 C   0  0
   13.4347  -18.2198    0.0000 O   0  0
   12.3099  -17.5676    0.0000 C   0  0
   12.3160  -16.2693    0.0000 C   0  0
   11.1853  -18.2198    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  7  8  2  0
  9 10  2  0
M  END
> <Source_Id>
C04485
5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE

> <Synonyms>
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
5-(4-acetoxybut-1-ynyl)-2-2'-bithiophene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene

> <Canonical_Smiles>
CC(=O)OCCC#Cc1ccc(s1)c2cccs2

> <MMDid>
3017

> <Molecular_Formula>
C14H12O2S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.027872

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   20.1818  -17.5599    0.0000 C   0  0
   21.4621  -17.5599    0.0000 C   0  0
   19.0728  -18.2028    0.0000 S   0  0
   20.1818  -16.2736    0.0000 C   0  0
   21.4621  -16.2736    0.0000 C   0  0
   22.5653  -18.2028    0.0000 S   0  0
   17.9694  -17.5599    0.0000 C   0  0
   17.9694  -16.2736    0.0000 C   0  0
   23.6805  -16.2736    0.0000 C   0  0
   23.6805  -17.5599    0.0000 C   0  0
   16.8544  -18.2028    0.0000 C   0  0
   15.7452  -17.5539    0.0000 C   0  0
   14.6361  -18.1970    0.0000 C   0  0
   13.5209  -17.5539    0.0000 C   0  0
   12.4119  -18.1910    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  9 10  2  0
M  END
> <Source_Id>
C04486
5-4-HYDROXYBUT-1-YNYL-22-BITHIOPHENE

> <Synonyms>
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene
5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene

> <Canonical_Smiles>
OCCC#Cc1ccc(s1)c2cccs2

> <MMDid>
3018

> <Molecular_Formula>
C12H10OS2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.017307

$$$$

  SciTegic01210910582D

 54 57  0  0  1  0            999 V2000
    3.7585   -5.9283    0.0000 C   0  0
    3.7585   -5.0947    0.0000 C   0  0
    4.4822   -6.3409    0.0000 N   0  0
    3.0348   -6.3486    0.0000 N   0  0
    4.4788   -4.6703    0.0000 N   0  0
    3.0348   -4.6814    0.0000 C   0  0
    5.2142   -5.9318    0.0000 C   0  0  2  0  0  0
    2.3255   -5.9283    0.0000 C   0  0
    5.2066   -5.0871    0.0000 C   0  0  2  0  0  0
    4.4753   -3.8435    0.0000 C   0  0
    2.3255   -5.0947    0.0000 N   0  0
    3.0348   -3.8546    0.0000 O   0  0
    5.9268   -6.3375    0.0000 C   0  0
    1.6204   -6.3341    0.0000 N   0  0
    5.9158   -4.6737    0.0000 C   0  0  2  0  0  0
    6.6326   -5.0836    0.0000 N   0  0
    5.9345   -3.8691    0.0000 C   0  0
    7.3384   -4.6668    0.0000 C   0  0
    7.3384   -3.8290    0.0000 C   0  0
    8.0510   -5.0836    0.0000 C   0  0
    8.0510   -3.4198    0.0000 C   0  0
    8.7712   -4.6668    0.0000 C   0  0
    8.7712   -3.8290    0.0000 C   0  0
    9.4805   -3.4198    0.0000 C   0  0
   10.1973   -3.8255    0.0000 C   0  0  1  0  0  0
   10.9107   -3.4122    0.0000 C   0  0  1  0  0  0
   10.1973   -4.6482    0.0000 O   0  0
   11.6275   -3.8255    0.0000 C   0  0  1  0  0  0
   10.9107   -2.5897    0.0000 O   0  0
   12.3366   -3.4087    0.0000 C   0  0
   11.6275   -4.6447    0.0000 O   0  0
   13.0492   -3.8180    0.0000 O   0  0
   13.8318   -3.5622    0.0000 C   0  0  1  0  0  0
   14.5009   -4.0447    0.0000 O   0  0
   14.0917   -2.7839    0.0000 C   0  0  1  0  0  0
   15.1589   -3.5698    0.0000 C   0  0  1  0  0  0
   14.9142   -2.7839    0.0000 C   0  0  1  0  0  0
   13.6051   -2.1107    0.0000 O   0  0
   15.9456   -3.8255    0.0000 C   0  0
   15.4043   -2.1141    0.0000 O   0  0
   16.1059   -4.6336    0.0000 O   0  0
   16.9284   -4.6336    0.0000 P   0  0
   17.7552   -4.6336    0.0000 O   0  0
   16.9250   -3.8069    0.0000 O   0  0
   16.9250   -5.4527    0.0000 O   0  0
   18.5376   -4.8935    0.0000 C   0  0  1  0  0  0
   18.7022   -5.7016    0.0000 C   0  0
   19.1522   -4.3488    0.0000 C   0  0
   18.0918   -6.2462    0.0000 C   0  0
   19.9346   -4.6081    0.0000 O   0  0
   18.9876   -3.5443    0.0000 O   0  0
   18.2564   -7.0543    0.0000 C   0  0
   17.6342   -7.5990    0.0000 O   0  0
   19.0388   -7.3100    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9  5  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 26 28  1  0
 26 29  1  6
 28 30  1  0
 28 31  1  1
 30 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  1
 37 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  1  6
 47 49  1  0
 48 50  1  0
 48 51  2  0
 49 52  1  0
 52 53  1  0
 52 54  2  0
  7  9  1  0
  8 11  1  0
 22 23  2  0
 36 37  1  0
M  END
> <Source_Id>
C04488

> <Synonyms>
5-Methyl-5,6,7,8-tetrahydromethanopterin
 5-Methyltetrahydromethanopterin
 5-Methyl-H4MPT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyl-5,6,7,8-tetrahydromethanopterin

> <Canonical_Smiles>
C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)[C@H]3[C@H](C)NC4=C(N3C)C(=O)NC(=N4)N

> <MMDid>
3019

> <Molecular_Formula>
C31H47N6O16P

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.278621

$$$$

  SciTegic01210910582D

 51 53  0  0  1  0            999 V2000
   15.6100  -26.2500    0.0000 N   0  0
   15.6100  -27.6500    0.0000 C   0  0
   16.8224  -28.3500    0.0000 N   0  0
   18.0349  -27.6500    0.0000 C   0  0
   18.0349  -26.2500    0.0000 C   0  0
   16.8224  -25.5500    0.0000 C   0  0
   19.2473  -28.3500    0.0000 N   0  0
   20.4597  -27.6500    0.0000 C   0  0
   20.4597  -26.2500    0.0000 C   0  0  1  0  0  0
   19.2473  -25.5500    0.0000 N   0  0
   14.3976  -28.3500    0.0000 N   0  0
   21.6573  -25.5585    0.0000 C   0  0
   22.8456  -26.2445    0.0000 N   0  0
   24.0364  -25.5569    0.0000 C   0  0
   25.2260  -26.2437    0.0000 C   0  0
   26.4385  -25.5437    0.0000 C   0  0
   26.4385  -24.1437    0.0000 C   0  0
   25.2488  -23.4569    0.0000 C   0  0
   24.0364  -24.1569    0.0000 C   0  0
   19.2473  -24.1500    0.0000 C   0  0
   16.8224  -24.1502    0.0000 O   0  0
   27.6642  -23.4359    0.0000 C   0  0
   28.8720  -24.1331    0.0000 N   0  0
   30.0531  -23.4511    0.0000 C   0  0  1  0  0  0
   27.6639  -22.0501    0.0000 O   0  0
   31.2477  -24.1408    0.0000 C   0  0
   32.4353  -23.4550    0.0000 C   0  0
   33.6266  -24.1428    0.0000 C   0  0
   34.8159  -23.4560    0.0000 N   0  0
   36.0063  -24.1433    0.0000 C   0  0  1  0  0  0
   37.1961  -23.4563    0.0000 C   0  0
   30.0530  -22.0502    0.0000 C   0  0
   33.6267  -25.5497    0.0000 O   0  0
   36.0064  -25.5498    0.0000 C   0  0
   38.3862  -24.1435    0.0000 C   0  0
   39.5761  -23.4564    0.0000 C   0  0
   40.7662  -24.1435    0.0000 N   0  0
   41.9561  -23.4564    0.0000 C   0  0  1  0  0  0
   43.1462  -24.1435    0.0000 C   0  0
   39.5762  -22.0502    0.0000 O   0  0
   41.9562  -22.0502    0.0000 C   0  0
   44.3361  -23.4564    0.0000 C   0  0
   45.5262  -24.1435    0.0000 C   0  0
   46.7161  -23.4564    0.0000 O   0  0
   45.5263  -25.5498    0.0000 O   0  0
   28.8233  -21.3402    0.0000 O   0  0
   31.2481  -21.3600    0.0000 O   0  0
   43.1490  -21.3614    0.0000 O   0  0
   40.7242  -21.3387    0.0000 O   0  0
   37.1990  -26.2385    0.0000 O   0  0
   34.7742  -26.2614    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 11  1  0
  9 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 10 20  1  0
  6 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24 32  1  6
 28 33  2  0
 30 34  1  1
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 36 40  2  0
 38 41  1  6
 39 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 32 46  2  0
 32 47  1  0
 41 48  1  0
 41 49  2  0
 34 50  1  0
 34 51  2  0
M  END
> <Source_Id>
C04489

> <Synonyms>
5-Methyltetrahydropteroyltri-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyltetrahydropteroyltri-L-glutamate

> <Canonical_Smiles>
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CNC3=C1C(=O)NC(=N3)N

> <MMDid>
3020

> <Molecular_Formula>
C30H39N9O12

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.271821

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
   20.8754  -11.9140    0.0000 Cl  0  5
   22.1585  -14.5704    0.0000 C   0  0
   22.1526  -15.9628    0.0000 C   0  0
   23.3696  -13.8858    0.0000 C   0  0
   20.9649  -13.8624    0.0000 O   0  3
   20.9532  -16.6473    0.0000 C   0  0
   23.5158  -16.7409    0.0000 O   0  0
   24.5572  -14.5878    0.0000 C   0  0
   23.3696  -12.5050    0.0000 C   0  0
   19.7538  -14.5587    0.0000 C   0  0
   19.7480  -15.9569    0.0000 C   0  0
   24.8555  -17.6418    0.0000 C   0  0  2  0  0  0
   25.7566  -13.9034    0.0000 C   0  0
   24.5747  -11.8206    0.0000 C   0  0
   18.5487  -13.8566    0.0000 C   0  0
   18.5487  -16.6415    0.0000 C   0  0
   24.8089  -19.0285    0.0000 O   0  0
   26.0842  -16.9925    0.0000 C   0  0  1  0  0  0
   25.7683  -12.5227    0.0000 C   0  0
   26.9560  -14.6055    0.0000 O   0  0
   17.3435  -14.5587    0.0000 C   0  0
   17.3435  -15.9569    0.0000 C   0  0
   18.5487  -17.9697    0.0000 O   0  0
   25.9848  -19.7655    0.0000 C   0  0  2  0  0  0
   27.2602  -17.7296    0.0000 C   0  0  2  0  0  0
   26.1368  -15.6118    0.0000 O   0  0
   26.9735  -11.8323    0.0000 O   0  0
   16.1382  -13.8566    0.0000 O   0  0
   25.9320  -21.1463    0.0000 C   0  0
   27.2076  -19.1162    0.0000 C   0  0  2  0  0  0
   28.4830  -17.0802    0.0000 O   0  0
   24.7737  -21.7898    0.0000 O   0  0
   28.3776  -19.8592    0.0000 O   0  0
   23.3870  -20.9357    0.0000 C   0  0  1  0  0  0
   22.1643  -21.5793    0.0000 C   0  0  1  0  0  0
   23.4398  -19.5492    0.0000 O   0  0
   21.0000  -20.8421    0.0000 C   0  0  1  0  0  0
   22.1174  -22.9600    0.0000 O   0  0
   22.2639  -18.8120    0.0000 C   0  0  2  0  0  0
   21.0468  -19.4673    0.0000 C   0  0  2  0  0  0
   19.7715  -21.4973    0.0000 O   0  0
   22.2465  -17.5653    0.0000 C   0  0
   19.9351  -18.8001    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12  7  1  1
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  6
 19 27  1  0
 21 28  1  0
 24 29  1  1
 24 30  1  0
 25 31  1  1
 29 32  1  0
 30 33  1  6
 34 32  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  0
 37 40  1  0
 37 41  1  6
 39 42  1  6
 40 43  1  1
 10 11  2  0
 14 19  1  0
 21 22  1  0
 25 30  1  0
 39 40  1  0
M  CHG  2   1  -1   5   1
M  END
> <Source_Id>
C04491

> <Synonyms>
Cyanidin-3-rhamnoglucoside chloride
 Cyanidin 3-rutinoside
 Keracyanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin-3-rhamnoglucoside chloride

> <Canonical_Smiles>
[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
3021

> <Molecular_Formula>
C27H31ClO15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.13515271

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
    2.8621    1.5828    0.0000 N   0  0
    2.4414    0.1552    0.0000 C   0  0  2  0  0  0
    1.5483    1.5828    0.0000 C   0  0
    2.8621    2.3414    0.0000 C   0  0
    1.8241    0.6034    0.0000 O   0  0
    2.2207   -0.5483    0.0000 C   0  0  1  0  0  0
    1.5483    2.3414    0.0000 C   0  0
    0.8931    1.2000    0.0000 N   0  0
    2.2069    2.7241    0.0000 N   0  0
    1.2276    0.1655    0.0000 C   0  0  1  0  0  0
    1.4586   -0.5483    0.0000 C   0  0  1  0  0  0
    2.6621   -1.1517    0.0000 O   0  0
    0.8931    2.7172    0.0000 C   0  0
    0.2414    1.5828    0.0000 C   0  0
    0.5552    0.3483    0.0000 C   0  0
    1.0724   -1.4414    0.0000 O   0  0
    0.2414    2.3414    0.0000 N   0  0
    0.8897    3.4655    0.0000 O   0  0
   -0.4103    1.2103    0.0000 N   0  0
    0.0241   -0.1759    0.0000 O   0  0
    1.0724   -2.1862    0.0000 P   0  0
   -0.7276   -0.1759    0.0000 P   0  0
    0.3207   -2.1862    0.0000 O   0  0
    1.8241   -2.1897    0.0000 O   0  0
    1.0862   -3.0241    0.0000 O   0  0
   -1.4793   -0.1724    0.0000 O   0  0
   -0.7276    0.5724    0.0000 O   0  0
   -0.7379   -0.9966    0.0000 O   0  0
   -0.4345   -2.1828    0.0000 P   0  0
   -2.2345   -0.1724    0.0000 P   0  0
   -0.4310   -1.4379    0.0000 O   0  0
   -1.1828   -2.1828    0.0000 O   0  0
   -0.4414   -2.9621    0.0000 O   0  0
   -2.9828   -0.1690    0.0000 O   0  0
   -2.2310    0.5759    0.0000 O   0  0
   -2.2414   -0.9241    0.0000 O   0  0
   -3.7379   -0.1655    0.0000 P   0  0
   -3.7379    0.5793    0.0000 O   0  0
   -4.4862   -0.1655    0.0000 O   0  0
   -3.7448   -0.9207    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 26 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  2  0
 30 34  1  0
 30 35  1  0
 30 36  2  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C04494

> <Synonyms>
Guanosine 3'-diphosphate 5'-triphosphate
 Guanosine 5'-triphosphate,3'-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanosine 3'-diphosphate 5'-triphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)C(=O)N1

> <MMDid>
3022

> <Molecular_Formula>
C10H18N5O20P5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.92333

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   22.7570  -17.8539    0.0000 C   0  0
   23.9445  -18.5388    0.0000 C   0  0
   21.5631  -18.5388    0.0000 C   0  0
   22.7634  -16.4841    0.0000 C   0  0
   23.9445  -19.9212    0.0000 C   0  0
   21.5631  -19.9212    0.0000 C   0  0
   21.5821  -15.7994    0.0000 C   0  0
   22.7570  -20.6187    0.0000 C   0  0
   21.5883  -14.4358    0.0000 C   0  0
   22.7634  -21.9822    0.0000 O   0  0
   20.4071  -13.7447    0.0000 N   0  0
   22.7696  -13.7509    0.0000 O   0  0
   18.8773  -14.4923    0.0000 C   0  0
   17.6898  -13.8073    0.0000 C   0  0
   16.5087  -14.4923    0.0000 C   0  0
   15.3273  -13.8073    0.0000 C   0  0
   14.1460  -14.4923    0.0000 N   0  0
   12.9585  -13.8073    0.0000 C   0  0
   12.9647  -12.4376    0.0000 N   0  0
   11.7772  -14.4923    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  6  8  1  0
M  END
> <Source_Id>
C04498

> <Synonyms>
N-(4-Guanidinobutyl)-4-hydroxycinnamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(4-Guanidinobutyl)-4-hydroxycinnamide

> <Canonical_Smiles>
NC(=N)NCCCCNC(=O)\C=C\c1ccc(O)cc1

> <MMDid>
3023

> <Molecular_Formula>
C14H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.158626

$$$$

  SciTegic01210910582D

 38 38  0  0  1  0            999 V2000
   -3.5069   -0.1379    0.0000 C   0  0  1  0  0  0
   -3.5069   -0.7966    0.0000 C   0  0  1  0  0  0
   -4.0793    0.1897    0.0000 O   0  0
   -2.9448    0.1931    0.0000 O   0  0
   -4.0793   -1.1310    0.0000 C   0  0  2  0  0  0
   -2.9207   -1.1310    0.0000 N   0  0
   -4.6448   -0.1379    0.0000 C   0  0  1  0  0  0
   -2.2931    0.1931    0.0000 P   0  0
   -4.6448   -0.7966    0.0000 C   0  0  1  0  0  0
   -4.0690   -1.8035    0.0000 O   0  0
   -2.1517   -1.3931    0.0000 C   0  0
   -5.3035    0.1621    0.0000 C   0  0
   -1.6379    0.1897    0.0000 O   0  0
   -2.2931    0.8448    0.0000 O   0  0
   -2.2966   -0.4586    0.0000 O   0  0
   -5.2103   -1.1207    0.0000 O   0  0
   -2.1414   -2.0448    0.0000 C   0  0
   -1.5931   -1.0552    0.0000 O   0  0
   -5.3035    0.8103    0.0000 O   0  0
   -0.9862    0.1931    0.0000 P   0  0
   -0.3345    0.1897    0.0000 O   0  0
   -0.9862    0.8448    0.0000 O   0  0
   -0.9897   -0.4586    0.0000 O   0  0
    0.2345    0.5103    0.0000 C   0  0
    0.8000    0.1862    0.0000 C   0  0
    1.3621    0.5103    0.0000 C   0  0
    1.9276    0.1862    0.0000 C   0  0
    1.3621    1.1655    0.0000 C   0  0
    2.6034    0.5414    0.0000 C   0  0
    3.2414    0.1517    0.0000 C   0  0
    3.8069    0.4793    0.0000 C   0  0
    4.4000    0.1241    0.0000 C   0  0
    3.8069    1.1310    0.0000 C   0  0
    5.1138    0.4724    0.0000 C   0  0
    5.7310    0.1034    0.0000 C   0  0
    6.3586    0.4517    0.0000 C   0  0
    6.9724    0.0862    0.0000 C   0  0
    6.3690    1.1724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 11 17  1  0
 11 18  2  0
 12 19  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
  7  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  29  30  31  32  33
M  SBL   1  2  28  33
M  SDI   1  4    2.2310    0.0207    2.2310    0.7483
M  SDI   1  4    4.7103    0.6793    4.7103   -0.0310
M  END
> <Source_Id>
C04500
HMDB01445

> <Synonyms>
N-Acetyl-D-glucosaminyldiphosphodolichol
 N-Acetyl-D-glucosaminyl-diphosphodolichol
N-Acetyl-D-glucosaminyldiphosphodolichol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosaminyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3024

> <Molecular_Formula>
C23H43NO12P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.226053

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   17.8134  -17.6550    0.0000 C   0  0  1  0  0  0
   17.8134  -16.2638    0.0000 C   0  0  2  0  0  0
   16.6118  -18.3569    0.0000 C   0  0  2  0  0  0
   19.0528  -18.3569    0.0000 N   0  0
   16.6118  -15.5745    0.0000 O   0  0
   19.0022  -15.5682    0.0000 O   0  0
   15.4167  -17.6550    0.0000 C   0  0  1  0  0  0
   16.6056  -19.7292    0.0000 O   0  0
   20.6780  -19.0471    0.0000 C   0  0
   15.4167  -16.2638    0.0000 C   0  0  1  0  0  0
   20.3745  -15.5682    0.0000 P   0  0
   14.2216  -18.3379    0.0000 O   0  0
   20.6269  -20.4956    0.0000 C   0  0
   21.8542  -18.3324    0.0000 O   0  0
   14.2279  -15.5745    0.0000 C   0  0
   21.7592  -15.5682    0.0000 O   0  0
   20.3807  -14.1898    0.0000 O   0  0
   20.3745  -16.9405    0.0000 O   0  0
   14.2279  -14.2024    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  2  0
 10 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  2  0
 15 19  1  0
  7 10  1  0
M  END
> <Source_Id>
C04501

> <Synonyms>
N-Acetyl-alpha-D-glucosamine 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-alpha-D-glucosamine 1-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)O

> <MMDid>
3025

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   15.0415   -6.9818    0.0000 N   0  0
   15.8691   -6.9714    0.0000 P   0  0
   14.3208   -7.3956    0.0000 C   0  0
   15.8725   -7.7956    0.0000 O   0  0
   16.6932   -6.9714    0.0000 O   0  0
   15.8725   -6.1473    0.0000 O   0  0
   13.6036   -6.9818    0.0000 N   0  0
   14.3208   -8.2266    0.0000 N   0  0
   12.8829   -7.3956    0.0000 C   0  0
   12.1691   -6.9852    0.0000 C   0  0
   11.4553   -7.3990    0.0000 O   0  0
   10.6346   -7.3956    0.0000 P   0  0
    9.8105   -7.3956    0.0000 O   0  0
   10.6380   -8.2232    0.0000 O   0  0
   10.6380   -6.5714    0.0000 O   0  0
    9.3980   -8.1100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C04503
N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT

> <Synonyms>
N'-Phosphoguanidinoethyl methyl phosphate
N'-phosphoguanidinoethyl methyl phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N'-Phosphoguanidinoethyl methyl phosphate

> <Canonical_Smiles>
COP(=O)(O)OCCNC(=N)NP(=O)(O)O

> <MMDid>
3026

> <Molecular_Formula>
C4H13N3O7P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.022876

$$$$

  SciTegic01210910582D

 75 75  0  0  1  0            999 V2000
    1.5018  -11.5622    0.0000 O   0  0
    2.2246  -11.1456    0.0000 C   0  0
   31.8867  -11.5512    0.0000 C   0  0
   32.6095  -11.1345    0.0000 C   0  0
   31.1597  -11.1345    0.0000 C   0  0
   33.3365  -11.5512    0.0000 C   0  0
   32.6095  -10.2970    0.0000 C   0  0
   28.9872  -11.5512    0.0000 C   0  0
   29.7100  -11.1345    0.0000 C   0  0
   28.2602  -11.1345    0.0000 C   0  0
   30.4328  -11.5512    0.0000 C   0  0
   29.7100  -10.2970    0.0000 C   0  0
   26.0834  -11.5512    0.0000 C   0  0
   26.8062  -11.1345    0.0000 C   0  0
   25.3565  -11.1345    0.0000 C   0  0
   27.5332  -11.5512    0.0000 C   0  0
   26.8062  -10.2970    0.0000 C   0  0
   23.1839  -11.5512    0.0000 C   0  0
   23.9067  -11.1345    0.0000 C   0  0
   22.4569  -11.1345    0.0000 C   0  0
   24.6337  -11.5512    0.0000 C   0  0
   23.9067  -10.2970    0.0000 C   0  0
   20.2802  -11.5512    0.0000 C   0  0
   21.0030  -11.1345    0.0000 C   0  0
   19.5532  -11.1345    0.0000 C   0  0
   21.7299  -11.5512    0.0000 C   0  0
   21.0030  -10.2970    0.0000 C   0  0
   17.3806  -11.5512    0.0000 C   0  0
   18.1034  -11.1345    0.0000 C   0  0
   16.6536  -11.1345    0.0000 C   0  0
   18.8304  -11.5512    0.0000 C   0  0
   18.1034  -10.2970    0.0000 C   0  0
   14.4769  -11.5512    0.0000 C   0  0
   15.1997  -11.1345    0.0000 C   0  0
   13.7499  -11.1345    0.0000 C   0  0
   15.9267  -11.5512    0.0000 C   0  0
   15.1997  -10.2970    0.0000 C   0  0
   11.5732  -11.5512    0.0000 C   0  0
   12.3001  -11.1345    0.0000 C   0  0
   10.8504  -11.1345    0.0000 C   0  0
   13.0271  -11.5512    0.0000 C   0  0
   12.3001  -10.2970    0.0000 C   0  0
    8.6695  -11.5512    0.0000 C   0  0
    9.3964  -11.1345    0.0000 C   0  0
    7.9467  -11.1345    0.0000 C   0  0
   10.1234  -11.5512    0.0000 C   0  0
    9.3964  -10.2970    0.0000 C   0  0
    5.7699  -11.5512    0.0000 C   0  0
    6.4969  -11.1345    0.0000 C   0  0
    5.0471  -11.1345    0.0000 C   0  0
    7.2239  -11.5512    0.0000 C   0  0
    6.4969  -10.2970    0.0000 C   0  0
    2.9150  -11.5497    0.0000 C   0  0
    3.6172  -11.1456    0.0000 C   0  0
    4.3193  -11.5497    0.0000 C   0  0
    3.6172  -10.3366    0.0000 C   0  0
   -2.3921  -11.9664    0.0000 C   0  0  1  0  0  0
   -3.1012  -11.5615    0.0000 O   0  0
   -2.3921  -12.7823    0.0000 C   0  0  1  0  0  0
   -1.7052  -11.5581    0.0000 O   0  0
   -3.7967  -11.9664    0.0000 C   0  0  1  0  0  0
   -3.1012  -13.1934    0.0000 C   0  0  2  0  0  0
   -1.7017  -13.1831    0.0000 O   0  0
   -0.8961  -11.5581    0.0000 P   0  0
   -3.7967  -12.7823    0.0000 C   0  0  1  0  0  0
   -4.5350  -11.4615    0.0000 C   0  0
   -3.1012  -14.1100    0.0000 O   0  0
   -0.0871  -11.5581    0.0000 O   0  0
   -0.8961  -10.7490    0.0000 O   0  0
   -0.8996  -12.3671    0.0000 O   0  0
   -4.5036  -13.1831    0.0000 O   0  0
   -4.4987  -10.7525    0.0000 O   0  0
    0.7185  -11.5581    0.0000 P   0  0
    0.7185  -10.7490    0.0000 O   0  0
    0.7151  -12.3671    0.0000 O   0  0
 38 39  2  0
 19 21  1  0
 38 40  1  0
  9 12  1  0
 39 41  1  0
 19 22  1  0
 39 42  1  0
 41 35  1  0
 21 15  1  0
 11  5  1  0
 43 44  2  0
  4  7  1  0
 43 45  1  0
 23 24  2  0
 44 46  1  0
 44 47  1  0
 46 40  1  0
 23 25  1  0
 13 14  2  0
 48 49  2  0
 24 26  1  0
 48 50  1  0
  3  5  1  0
 49 51  1  0
 24 27  1  0
 49 52  1  0
 51 45  1  0
 26 20  1  0
 13 15  1  0
  8  9  2  0
 28 29  2  0
  2 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 55 50  1  0
 14 16  1  0
 28 30  1  0
  1  2  1  0
 29 31  1  0
 14 17  1  0
 29 32  1  0
 31 25  1  0
 16 10  1  0
  8 10  1  0
 33 34  2  0
  4  6  1  0
 33 35  1  0
 18 19  2  0
 34 36  1  0
  9 11  1  0
 34 37  1  0
 36 30  1  0
 18 20  1  0
  3  4  2  0
 57 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 59 62  1  0
 59 63  1  6
 60 64  1  0
 61 65  1  0
 61 66  1  1
 62 67  1  1
 64 68  1  0
 64 69  1  0
 64 70  2  0
 65 71  1  1
 66 72  1  0
 68 73  1  0
 73  1  1  0
 73 74  1  0
 73 75  2  0
 62 65  1  0
M  END
> <Source_Id>
C04507

> <Synonyms>
alpha-D-Galactosyl-diphosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Galactosyl-diphosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3027

> <Molecular_Formula>
C61H102O12P2

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1088.684654

$$$$

  SciTegic01210910582D

 30 30  0  0  1  0            999 V2000
   -2.6483   -1.3517    0.0000 C   0  0  1  0  0  0
   -3.3621   -0.9448    0.0000 O   0  0
   -2.6483   -2.1759    0.0000 C   0  0  1  0  0  0
   -1.9414   -0.9414    0.0000 O   0  0
   -4.0655   -1.3517    0.0000 C   0  0  1  0  0  0
   -3.3621   -2.5931    0.0000 C   0  0  2  0  0  0
   -1.8414   -2.5793    0.0000 O   0  0
   -1.1241   -0.9414    0.0000 P   0  0
   -4.0655   -2.1759    0.0000 C   0  0  2  0  0  0
   -4.7931   -0.9069    0.0000 C   0  0
   -3.3414   -3.3931    0.0000 O   0  0
    0.2034   -0.9448    0.0000 O   0  0
   -1.2138   -0.0828    0.0000 O   0  0
   -1.1276   -1.7552    0.0000 O   0  0
   -4.7759   -2.5828    0.0000 O   0  0
   -4.7621   -0.0414    0.0000 O   0  0
    0.9069   -0.5414    0.0000 C   0  0
    0.9069    0.2759    0.0000 C   0  0
    1.6172    0.6862    0.0000 C   0  0
    0.2034    0.6862    0.0000 O   0  0
    1.6138    1.5035    0.0000 O   0  0
    2.4276    1.5069    0.0000 P   0  0
    3.8207    1.5035    0.0000 O   0  0
    2.4172    2.4138    0.0000 O   0  0
    2.4276    0.6897    0.0000 O   0  0
    4.5276    1.9103    0.0000 C   0  0
    4.5276    2.7276    0.0000 C   0  0
    5.2310    3.1345    0.0000 C   0  0
    3.8207    3.1345    0.0000 O   0  0
    5.2310    3.9517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  6  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9  12  17  18  19  20  21  22  24  25
M  SBL   1  2  11  22
M  SDI   1  4   -0.4897   -1.3724   -0.4897   -0.4517
M  SDI   1  4    3.0724    1.9793    3.0724    1.0690
M  END
> <Source_Id>
C04508

> <Synonyms>
alpha-D-Glucosylpoly(glycerol phosphate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Glucosylpoly(glycerol phosphate)

> <Canonical_Smiles>
OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
3028

> <Molecular_Formula>
C12H26O16P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.069614

$$$$

  SciTegic01210910582D

 59 58  0  0  0  0            999 V2000
   18.4083   -0.4833    0.0000 C   0  0
   19.1227   -0.0708    0.0000 C   0  0
   19.8372   -0.4833    0.0000 C   0  0
   19.1227    0.7542    0.0000 C   0  0
   19.8372    1.1667    0.0000 C   0  0
   17.6918   -0.0667    0.0000 C   0  0
   16.2629   -1.7167    0.0000 C   0  0
   16.9774   -1.3042    0.0000 C   0  0
   17.6918   -1.7167    0.0000 C   0  0
   16.9774   -0.4792    0.0000 C   0  0
   15.5465   -1.3000    0.0000 C   0  0
   14.1175   -2.9500    0.0000 C   0  0
   14.8320   -2.5375    0.0000 C   0  0
   15.5465   -2.9500    0.0000 C   0  0
   14.8320   -1.7125    0.0000 C   0  0
   13.4011   -2.5333    0.0000 C   0  0
   11.9721   -4.1833    0.0000 C   0  0
   12.6866   -3.7708    0.0000 C   0  0
   13.4011   -4.1833    0.0000 C   0  0
   12.6866   -2.9458    0.0000 C   0  0
   11.2557   -3.7667    0.0000 C   0  0
    9.8267   -5.4167    0.0000 C   0  0
   10.5412   -5.0042    0.0000 C   0  0
   11.2557   -5.4167    0.0000 C   0  0
   10.5412   -4.1792    0.0000 C   0  0
    9.1103   -5.0000    0.0000 C   0  0
    7.6814   -6.6500    0.0000 C   0  0
    8.3958   -6.2375    0.0000 C   0  0
    9.1103   -6.6500    0.0000 C   0  0
    8.3958   -5.4125    0.0000 C   0  0
    6.9649   -6.2333    0.0000 C   0  0
    4.1070   -7.8833    0.0000 C   0  0
    4.8215   -7.4708    0.0000 C   0  0
    5.5360   -7.8833    0.0000 C   0  0
    6.2504   -7.4708    0.0000 C   0  0
    6.9649   -7.8833    0.0000 C   0  0
    6.2504   -6.6458    0.0000 C   0  0
   20.5517    0.7542    0.0000 C   0  0
   21.2662    1.1667    0.0000 C   0  0
   21.9806    0.7542    0.0000 C   0  0
   21.2662    1.9917    0.0000 C   0  0
    1.9612   -7.4753    0.0000 C   0  0
    2.6779   -7.8867    0.0000 C   0  0
    1.2376   -7.8867    0.0000 C   0  0
    3.3904   -7.4753    0.0000 C   0  0
    0.5210   -7.4753    0.0000 C   0  0
    3.3904   -6.6488    0.0000 C   0  0
   -0.1957   -7.8867    0.0000 C   0  0
    0.5210   -6.6488    0.0000 C   0  0
   -0.9193   -7.4753    0.0000 C   0  0
   -1.6359   -7.8867    0.0000 O   0  0
   -2.4624   -7.8867    0.0000 P   0  0
   -3.2862   -7.8867    0.0000 O   0  0
   -2.4624   -7.0603    0.0000 O   0  0
   -2.4624   -8.7208    0.0000 O   0  0
   -4.1195   -7.8867    0.0000 P   0  0
   -4.9431   -7.8867    0.0000 O   0  0
   -4.1195   -7.0603    0.0000 O   0  0
   -4.1195   -8.7208    0.0000 O   0  0
 28 30  1  0
 30 26  1  0
 15 11  1  0
  7  8  2  0
  2  4  1  0
 32 33  1  0
 21 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  2  0
 17 18  2  0
 35 36  1  0
  1  2  2  0
 35 37  1  0
 37 31  1  0
 18 19  1  0
  5 38  1  0
  8 10  1  0
 38 39  2  0
 18 20  1  0
 39 40  1  0
 20 16  1  0
 39 41  1  0
 10  6  1  0
  4  5  1  0
 26 22  1  0
  6  1  1  0
 22 23  2  0
 16 12  1  0
 23 24  1  0
  2  3  1  0
 23 25  1  0
 25 21  1  0
 12 13  2  0
 11  7  1  0
 31 27  1  0
 13 14  1  0
 27 28  2  0
 28 29  1  0
 13 15  1  0
 42 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  1  0
 45 32  1  0
 45 47  1  0
 46 48  2  0
 46 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  2  0
M  END
> <Source_Id>
C04509

> <Synonyms>
di-trans,poly-cis-Decaprenyl diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
di-trans,poly-cis-Decaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3029

> <Molecular_Formula>
C50H84O7P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.569229

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   17.3726  -17.2136    0.0000 C   0  0
   17.3726  -18.6138    0.0000 C   0  0
   18.5883  -16.5008    0.0000 C   0  0  1  0  0  0
   16.1570  -16.5198    0.0000 C   0  0
   18.5947  -19.3203    0.0000 C   0  0
   16.1570  -19.3203    0.0000 C   0  0
   19.8103  -17.2071    0.0000 C   0  0  2  0  0  0
   18.6520  -15.3296    0.0000 O   0  0
   14.9604  -17.2136    0.0000 C   0  0
   19.7913  -18.6647    0.0000 C   0  0
   14.9604  -18.6138    0.0000 C   0  0
   21.0132  -16.5198    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C04514

> <Synonyms>
(1S,2S)-1,2-Dihydronaphthalene-1,2-diol
 trans-1,2-Dihydronaphthalene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,2S)-1,2-Dihydronaphthalene-1,2-diol

> <Canonical_Smiles>
O[C@H]1C=Cc2ccccc2[C@@H]1O

> <MMDid>
3030

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 56 60  0  0  1  0            999 V2000
    0.4379    0.6759    0.0000 C   0  0  2  0  0  0
   -0.2172    0.2966    0.0000 C   0  0  2  0  0  0
    0.4379    1.4241    0.0000 C   0  0  1  0  0  0
    1.0897    0.3000    0.0000 O   0  0
   -0.8690    0.6759    0.0000 C   0  0  1  0  0  0
   -0.2207   -0.4552    0.0000 O   0  0
   -0.2172    1.7966    0.0000 O   0  0
    1.0897    1.7966    0.0000 O   0  0
    1.0862   -0.4517    0.0000 C   0  0
   -0.8690    1.4241    0.0000 C   0  0  2  0  0  0
   -1.5103    0.2966    0.0000 O   0  0
   -0.8690   -0.8310    0.0000 C   0  0
    1.7379    2.1724    0.0000 C   0  0
    1.7379   -0.8241    0.0000 C   0  0
    0.4379   -0.8276    0.0000 O   0  0
   -1.5103    1.7966    0.0000 C   0  0
   -0.8862   -1.5448    0.0000 C   0  0
   -1.5241   -0.4621    0.0000 O   0  0
    2.3862    1.7966    0.0000 C   0  0
    1.7448    2.9207    0.0000 O   0  0
    1.7379   -1.5828    0.0000 C   0  0
    2.3862   -0.4517    0.0000 C   0  0
   -2.0862    1.3138    0.0000 O   0  0
   -1.5345   -1.9345    0.0000 C   0  0
   -0.2310   -1.9069    0.0000 C   0  0
    2.3862    1.0379    0.0000 C   0  0
    3.0448    2.1690    0.0000 C   0  0
    2.3862   -1.9655    0.0000 C   0  0
    3.0448   -0.8241    0.0000 C   0  0
   -2.7345    1.6897    0.0000 C   0  0
   -1.5276   -2.6897    0.0000 C   0  0
   -0.2103   -2.6621    0.0000 C   0  0
    3.0448    0.6552    0.0000 C   0  0
    3.6966    1.7966    0.0000 C   0  0
    3.0448   -1.5828    0.0000 C   0  0
    2.3828   -2.7172    0.0000 O   0  0
    3.6931   -0.4483    0.0000 O   0  0
   -3.3828    1.3172    0.0000 C   0  0
   -2.7379    2.4414    0.0000 O   0  0
   -0.8621   -3.0552    0.0000 C   0  0
   -2.1724   -3.0724    0.0000 O   0  0
    0.4448   -3.0241    0.0000 O   0  0
    3.6828    1.0586    0.0000 C   0  0
    3.0483   -0.0966    0.0000 O   0  0
    4.3448    2.1690    0.0000 O   0  0
    3.6931   -1.9586    0.0000 O   0  0
   -3.3828    0.5586    0.0000 C   0  0
   -4.0345    1.6897    0.0000 C   0  0
   -0.8759   -3.9241    0.0000 O   0  0
    4.3448    0.6655    0.0000 O   0  0
   -4.0345    0.1759    0.0000 C   0  0
   -4.6931    1.3172    0.0000 C   0  0
   -4.6931    0.5586    0.0000 C   0  0
   -4.0310   -0.5759    0.0000 O   0  0
   -5.3414    1.6931    0.0000 O   0  0
   -5.3414    0.1828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 17 24  1  0
 17 25  2  0
 19 26  2  0
 19 27  1  0
 21 28  2  0
 22 29  1  0
 23 30  1  0
 24 31  2  0
 25 32  1  0
 26 33  1  0
 27 34  2  0
 28 35  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 30 39  2  0
 31 40  1  0
 31 41  1  0
 32 42  1  0
 33 43  2  0
 33 44  1  0
 34 45  1  0
 35 46  1  0
 38 47  1  0
 38 48  2  0
 40 49  1  0
 43 50  1  0
 47 51  2  0
 48 52  1  0
 51 53  1  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
  7 10  1  0
 29 35  2  0
 32 40  2  0
 34 43  1  0
 52 53  2  0
M  END
> <Source_Id>
C04516

> <Synonyms>
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]1OC(=O)c5cc(O)c(O)c(O)c5

> <MMDid>
3031

> <Molecular_Formula>
C34H28O22

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.10723

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   19.0729  -18.6321    0.0000 C   0  0  1  0  0  0
   20.3346  -17.9342    0.0000 C   0  0  1  0  0  0
   17.8172  -17.9466    0.0000 C   0  0  1  0  0  0
   19.0542  -20.0400    0.0000 C   0  0
   20.2709  -16.5634    0.0000 C   0  0  1  0  0  0
   22.6480  -17.9466    0.0000 C   0  0
   16.7139  -18.6383    0.0000 C   0  0  2  0  0  0
   17.8749  -16.5758    0.0000 C   0  0
   17.8996  -20.6821    0.0000 C   0  0
   21.4626  -15.8719    0.0000 C   0  0  2  0  0  0
   19.0666  -15.8781    0.0000 C   0  0
   20.0526  -15.1989    0.0000 C   0  0
   22.6543  -16.5697    0.0000 C   0  0
   16.7139  -19.9968    0.0000 C   0  0
   15.5346  -17.9652    0.0000 C   0  0
   16.4237  -17.1316    0.0000 C   0  0
   21.4687  -14.5320    0.0000 C   0  0  2  0  0  0
   22.8026  -15.8719    0.0000 O   0  0
   15.5346  -20.6821    0.0000 C   0  0
   14.3675  -18.6383    0.0000 C   0  0
   20.3077  -13.8526    0.0000 C   0  0
   22.6357  -13.8650    0.0000 O   0  0
   14.3675  -19.9968    0.0000 C   0  0
   13.2066  -20.6637    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  1
 10 18  1  6
 14 19  2  0
 15 20  1  0
 17 21  1  0
 17 22  1  6
 19 23  1  0
 23 24  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 20 23  1  0
M  END
> <Source_Id>
C04518
C04518

> <Synonyms>
17alpha,20alpha-Dihydroxypregn-4-en-3-one
17alpha,20alpha-Dihydroxypregn-4-en-3-one

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
17alpha,20alpha-Dihydroxypregn-4-en-3-one

> <Canonical_Smiles>
C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3032

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   16.4763  -17.1854    0.0000 C   0  0  2  0  0  0
   17.0242  -15.4435    0.0000 O   0  0
   17.5663  -16.5566    0.0000 O   0  0
   16.4763  -18.4542    0.0000 C   0  0
   15.3037  -16.4702    0.0000 C   0  0
   19.5850  -15.4378    0.0000 C   0  0
   18.6679  -17.1854    0.0000 C   0  0  1  0  0  0
   17.5663  -19.0945    0.0000 C   0  0  1  0  0  0
   15.2973  -15.2185    0.0000 O   0  0
   14.2311  -17.0527    0.0000 O   0  0
   19.5850  -14.1105    0.0000 C   0  0
   18.6679  -18.4542    0.0000 C   0  0  1  0  0  0
   17.5606  -20.3519    0.0000 O   0  0
   20.4791  -13.2280    0.0000 C   0  0
   18.3334  -14.1046    0.0000 O   0  0
   20.2384  -19.4421    0.0000 N   0  0
   21.6902  -13.5567    0.0000 O   0  0
   20.2442  -20.6937    0.0000 C   0  0
   21.3343  -21.3225    0.0000 C   0  0
   19.1598  -21.3282    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  1
 11 14  1  0
 11 15  1  0
 12 16  1  6
 14 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  7  6  1  1
  8 12  1  0
M  END
> <Source_Id>
C04521

> <Synonyms>
2,7-Anhydro-alpha-N-acetylneuraminic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,7-Anhydro-alpha-N-acetylneuraminic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@]2(OC(C(O)CO)[C@@H]1O2)C(=O)O

> <MMDid>
3033

> <Molecular_Formula>
C11H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.095419

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.9900  -17.2200    0.0000 C   0  0
   16.8488  -17.8782    0.0000 O   0  0
   17.9900  -15.9037    0.0000 C   0  0
   19.1252  -17.8782    0.0000 C   0  0
   17.9900  -18.7403    0.0000 Cl  0  0
   15.7195  -17.2200    0.0000 C   0  0
   15.7195  -15.9037    0.0000 C   0  0
   20.2664  -17.2200    0.0000 C   0  0
   14.5845  -17.8721    0.0000 O   0  0
   21.3955  -17.8782    0.0000 O   0  0
   20.3305  -15.9037    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C04522
2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE

> <Synonyms>
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate
 5-Chloro-2,5-dihydro-2-oxofuran-5-acetate
 2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate
2-chloro-2,5-dihydro-5-oxofuran-2-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Chloro-2,5-dihydro-5-oxofuran-2-acetate

> <Canonical_Smiles>
OC(=O)CC1(Cl)OC(=O)C=C1

> <MMDid>
3034

> <Molecular_Formula>
C6H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.98763771

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    4.5375   -5.6459    0.0000 C   0  0
    5.2542   -6.0584    0.0000 C   0  0
    5.9718   -5.6476    0.0000 C   0  0
    5.9728   -4.8201    0.0000 C   0  0
    5.2561   -4.4034    0.0000 C   0  0
    4.5385   -4.8184    0.0000 C   0  0
    0.9583   -6.0625    0.0000 C   0  0
    0.9583   -6.8917    0.0000 C   0  0
    1.6787   -7.3084    0.0000 C   0  0
    2.3949   -6.8917    0.0000 C   0  0
    2.3949   -6.0625    0.0000 C   0  0
    1.6787   -5.6500    0.0000 C   0  0
    3.1083   -5.6500    0.0000 O   0  0
    3.8208   -6.0584    0.0000 C   0  0
    3.8226   -6.8875    0.0000 O   0  0
    3.1083   -7.3084    0.0000 C   0  0
    1.6708   -8.1375    0.0000 O   0  0
    0.2399   -5.6497    0.0000 O   0  0
    6.6919   -4.4043    0.0000 O   0  0
    3.9375   -7.3084    0.0000 O   0  0
    3.1042   -8.1375    0.0000 O   0  0
    6.6852   -6.0618    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  2  0
 11 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
 14 15  2  0
  2  3  2  0
 10 16  1  0
  3  4  1  0
  9 17  1  0
  4  5  2  0
  7 18  1  0
  5  6  1  0
  7  8  2  0
  4 19  1  0
  8  9  1  0
 16 20  1  0
  9 10  2  0
 16 21  2  0
  3 22  1  0
M  END
> <Source_Id>
C04524
2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA

> <Synonyms>
2-Protocatechoylphloroglucinolcarboxylate
 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate
2-protocatechuoylphloroglucinolcarboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Protocatechoylphloroglucinolcarboxylate

> <Canonical_Smiles>
OC(=O)c1c(O)cc(O)cc1OC(=O)c2ccc(O)c(O)c2

> <MMDid>
3035

> <Molecular_Formula>
C14H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.03757

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.5907  -16.8872    0.0000 C   0  0  1  0  0  0
   21.4019  -17.5771    0.0000 C   0  0
   22.5970  -15.5135    0.0000 C   0  0  1  0  0  0
   24.9747  -16.8626    0.0000 C   0  0
   20.2192  -16.8996    0.0000 C   0  0
   21.4535  -19.0556    0.0000 C   0  0
   23.7858  -14.8236    0.0000 C   0  0  2  0  0  0
   21.3958  -14.8360    0.0000 C   0  0
   22.3437  -14.1027    0.0000 C   0  0
   24.9747  -15.5198    0.0000 C   0  0
   19.0488  -17.5895    0.0000 C   0  0  2  0  0  0
   20.2070  -15.5259    0.0000 C   0  0
   20.2315  -19.6223    0.0000 C   0  0
   23.7920  -13.4868    0.0000 C   0  0  1  0  0  0
   19.0488  -18.9384    0.0000 C   0  0  1  0  0  0
   17.8723  -16.9180    0.0000 C   0  0
   18.7878  -16.2174    0.0000 C   0  0
   24.9563  -12.8216    0.0000 C   0  0
   22.6340  -12.8155    0.0000 C   0  0
   17.8723  -19.6285    0.0000 C   0  0
   16.7142  -17.5895    0.0000 C   0  0
   26.1144  -13.4931    0.0000 C   0  0
   16.7142  -18.9384    0.0000 C   0  0  2  0  0  0
   15.5500  -19.6039    0.0000 O   0  0
   27.3224  -12.8100    0.0000 C   0  0
   28.5349  -13.5100    0.0000 C   0  0
   29.7473  -12.8100    0.0000 C   0  0
   28.5349  -14.9098    0.0000 C   0  0
   27.3287  -11.4103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  1
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
M  END
> <Source_Id>
C04525
LMST01030095

> <Synonyms>
Fecosterol
 24-Methylene-5alpha-cholest-8-en-3beta-ol
LMST01030095

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Fecosterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3

> <MMDid>
3036

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 43 45  0  0  1  0            999 V2000
   37.8019  -21.3263    0.0000 C   0  0  1  0  0  0
   38.2102  -20.0772    0.0000 C   0  0  2  0  0  0
   36.4923  -21.3263    0.0000 C   0  0  2  0  0  0
   39.4775  -22.4257    0.0000 O   0  0
   39.7419  -18.7197    0.0000 O   0  0
   37.1412  -19.3144    0.0000 O   0  0
   36.0961  -20.0772    0.0000 C   0  0  1  0  0  0
   35.1892  -22.0532    0.0000 C   0  0
   38.3964  -24.4977    0.0000 C   0  0  1  0  0  0
   39.7118  -17.0979    0.0000 C   0  0  2  0  0  0
   34.8527  -19.6687    0.0000 C   0  0
   34.0658  -21.3864    0.0000 O   0  0
   38.3964  -25.8190    0.0000 C   0  0  2  0  0  0
   37.2491  -23.8432    0.0000 O   0  0
   38.5825  -16.4313    0.0000 C   0  0  2  0  0  0
   40.8590  -16.4313    0.0000 C   0  0  1  0  0  0
   37.2491  -26.4858    0.0000 C   0  0  1  0  0  0
   36.1200  -24.4977    0.0000 C   0  0  2  0  0  0
   38.5825  -15.1099    0.0000 C   0  0  1  0  0  0
   36.7568  -17.2480    0.0000 N   0  0
   40.8590  -15.1099    0.0000 C   0  0  2  0  0  0
   41.9882  -17.0800    0.0000 O   0  0
   36.1200  -25.8190    0.0000 C   0  0  2  0  0  0
   37.2491  -27.7952    0.0000 O   0  0
   34.9909  -23.8432    0.0000 C   0  0
   39.7118  -14.4551    0.0000 C   0  0  2  0  0  0
   37.6683  -14.3789    0.0000 O   0  0
   35.6275  -16.5934    0.0000 C   0  0
   41.9882  -14.4492    0.0000 O   0  0
   34.9847  -26.4679    0.0000 O   0  0
   33.8556  -24.4977    0.0000 O   0  0
   39.7058  -13.1458    0.0000 N   0  0
   34.4924  -17.2420    0.0000 N   0  0
   35.6335  -15.2842    0.0000 N   0  0
   38.5767  -12.4971    0.0000 C   0  0
   38.5706  -11.1938    0.0000 N   0  0
   37.4474  -13.1518    0.0000 N   0  0
   39.6007  -26.5121    0.0000 N   0  0
   40.8073  -25.8129    0.0000 C   0  0
   37.2491  -29.1952    0.0000 P   0  0
   38.6491  -29.1952    0.0000 O   0  0
   35.8491  -29.1952    0.0000 O   0  0
   37.2491  -30.5952    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
 24 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
M  END
> <Source_Id>
C04526

> <Synonyms>
3'-Deoxydihydrostreptomycin 3''-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Deoxydihydrostreptomycin 3''-phosphate

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
3037

> <Molecular_Formula>
C21H42N7O14P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.25274

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   16.1354  -16.8816    0.0000 C   0  0
   16.1354  -15.4735    0.0000 C   0  0
   17.3644  -17.5856    0.0000 O   0  0
   14.9129  -17.5921    0.0000 C   0  0
   17.3579  -14.7566    0.0000 C   0  0
   14.9129  -14.7758    0.0000 C   0  0
   18.5933  -16.8881    0.0000 C   0  0
   13.7096  -16.8816    0.0000 C   0  0
   14.9129  -18.9809    0.0000 O   0  0
   18.5869  -15.4607    0.0000 C   0  0
   17.3516  -13.4377    0.0000 O   0  0
   13.7096  -15.4735    0.0000 C   0  0
   14.9129  -13.4568    0.0000 O   0  0
   19.8030  -17.5793    0.0000 C   0  0
   12.4999  -17.5728    0.0000 O   0  0
   13.7033  -19.6786    0.0000 C   0  0
   19.7902  -14.7629    0.0000 O   0  0
   19.8030  -18.9746    0.0000 C   0  0
   20.9999  -16.8881    0.0000 C   0  0
   21.0064  -19.6786    0.0000 C   0  0
   22.2095  -17.5793    0.0000 C   0  0
   22.2095  -18.9746    0.0000 C   0  0
   21.0064  -21.0739    0.0000 O   0  0
   23.4194  -19.6658    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 14 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
  7 10  2  0
  8 12  2  0
 21 22  2  0
M  END
> <Source_Id>
C04527
33457-PENTAHYDROXY-8-METHOXYFLAVON

> <Synonyms>
3,3',4',5,7-Pentahydroxy-8-methoxyflavone
3,3',4',5,7-pentahydroxy-8-methoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,3',4',5,7-Pentahydroxy-8-methoxyflavone

> <Canonical_Smiles>
COc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccc(O)c(O)c3)O

> <MMDid>
3038

> <Molecular_Formula>
C16H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.05322

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
    6.9997  -12.3376    0.0000 C   0  0  2  0  0  0
    7.7189  -11.9133    0.0000 C   0  0  1  0  0  0
    6.2814  -11.9201    0.0000 C   0  0
    6.9893  -13.1230    0.0000 C   0  0
    8.4379  -12.3376    0.0000 C   0  0
    7.7189  -11.0823    0.0000 C   0  0
    8.4379  -11.4922    0.0000 O   0  0
    5.5622  -12.3376    0.0000 C   0  0
    6.2745  -13.5363    0.0000 O   0  0
    7.7120  -13.5329    0.0000 O   0  0
    9.1564  -11.9201    0.0000 C   0  0
    8.4414  -10.6682    0.0000 O   0  0
    6.9997  -10.6682    0.0000 O   0  0
    4.8473  -11.9201    0.0000 C   0  0
    9.8754  -12.3376    0.0000 C   0  0
    4.1247  -12.3376    0.0000 C   0  0
    9.8720  -13.1651    0.0000 O   0  0
   10.5904  -11.9167    0.0000 O   0  0
    3.4098  -11.9201    0.0000 C   0  0
    2.6872  -12.3376    0.0000 C   0  0
    1.9723  -11.9201    0.0000 C   0  0
    1.2531  -12.3376    0.0000 C   0  0
    0.5306  -11.9201    0.0000 C   0  0
   -0.1844  -12.3376    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  8 14  1  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C04529

> <Synonyms>
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate

> <Canonical_Smiles>
CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O

> <MMDid>
3039

> <Molecular_Formula>
C17H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.199155

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   16.1921  -17.4805    0.0000 C   0  0
   17.3673  -18.1537    0.0000 C   0  0
   15.0293  -18.1660    0.0000 C   0  0  2  0  0  0
   16.1798  -16.1156    0.0000 C   0  0
   18.5485  -17.3982    0.0000 C   0  0  1  0  0  0
   17.3490  -19.6288    0.0000 C   0  0
   15.0293  -19.5124    0.0000 C   0  0  1  0  0  0
   13.8602  -17.4989    0.0000 C   0  0
   14.8396  -16.8020    0.0000 C   0  0
   17.3611  -15.4301    0.0000 C   0  0
   18.5547  -16.1033    0.0000 C   0  0  2  0  0  0
   20.9171  -17.4437    0.0000 C   0  0
   16.2043  -20.1856    0.0000 C   0  0
   13.8602  -20.1919    0.0000 C   0  0
   12.7097  -18.1660    0.0000 C   0  0
   19.7359  -15.4241    0.0000 C   0  0  2  0  0  0
   18.3717  -14.7019    0.0000 C   0  0
   20.9171  -16.1095    0.0000 C   0  0
   12.7097  -19.5124    0.0000 C   0  0  2  0  0  0
   14.6499  -21.7158    0.0000 C   0  0
   13.1135  -21.5995    0.0000 C   0  0
   19.7419  -14.0899    0.0000 C   0  0  1  0  0  0
   11.5528  -20.1736    0.0000 O   0  0
   20.8988  -13.4287    0.0000 C   0  0
   18.5914  -13.4227    0.0000 C   0  0
   22.0493  -14.0959    0.0000 C   0  0
   22.0493  -15.4301    0.0000 C   0  0
   23.6720  -15.3663    0.0000 C   0  0
   24.3392  -14.2156    0.0000 C   0  0
   24.3392  -16.5870    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  1  0
 19 23  1  1
 22 24  1  0
 22 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  7 13  1  1
 10 11  1  0
 15 19  1  0
 16 18  1  1
M  END
> <Source_Id>
C04530
HMDB01286

> <Synonyms>
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol
4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3040

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   20.6358  -16.5163    0.0000 C   0  0  1  0  0  0
   20.6358  -15.1058    0.0000 C   0  0  2  0  0  0
   19.4241  -17.2088    0.0000 O   0  0
   21.8476  -17.2279    0.0000 C   0  0  1  0  0  0
   21.8476  -14.4132    0.0000 O   0  0
   19.4304  -14.4132    0.0000 C   0  0
   18.2187  -17.9140    0.0000 C   0  0  2  0  0  0
   23.0658  -16.5163    0.0000 C   0  0  2  0  0  0
   21.8413  -18.6258    0.0000 O   0  0
   23.0658  -15.1058    0.0000 C   0  0  2  0  0  0
   19.4304  -13.0155    0.0000 O   0  0
   16.9941  -17.2151    0.0000 O   0  0
   18.2187  -19.3245    0.0000 C   0  0  1  0  0  0
   24.2776  -17.2151    0.0000 O   0  0
   24.2713  -14.4069    0.0000 O   0  0
   15.7887  -17.9140    0.0000 C   0  0  1  0  0  0
   16.9941  -20.0363    0.0000 C   0  0  2  0  0  0
   19.4304  -20.0170    0.0000 O   0  0
   15.7887  -19.3245    0.0000 C   0  0  2  0  0  0
   14.5833  -17.2151    0.0000 C   0  0
   16.9941  -21.4277    0.0000 O   0  0
   14.5769  -20.0106    0.0000 O   0  0
   14.5833  -15.8174    0.0000 O   0  0
   13.1856  -15.8174    0.0000 P   0  0
   11.7879  -15.8174    0.0000 O   0  0
   13.1856  -14.4260    0.0000 O   0  0
   13.1856  -17.2151    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C04534

> <Synonyms>
6-Phospho-beta-D-glucosyl-(1,4)-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Phospho-beta-D-glucosyl-(1,4)-D-glucose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
3041

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   15.5635  -17.5418    0.0000 C   0  0
   14.3534  -16.8403    0.0000 C   0  0
   16.7799  -16.8403    0.0000 C   0  0
   15.5635  -19.0149    0.0000 O   0  0
   13.1434  -17.5418    0.0000 C   0  0
   14.3534  -15.4436    0.0000 C   0  0
   17.9900  -17.5418    0.0000 C   0  0
   19.2001  -16.8403    0.0000 C   0  0
   20.4165  -17.5418    0.0000 C   0  0
   21.6266  -16.8403    0.0000 C   0  0
   20.4165  -19.0149    0.0000 O   0  0
   22.8366  -17.5418    0.0000 O   0  0
   21.6266  -15.4436    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C04535

> <Synonyms>
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate

> <Canonical_Smiles>
CC(C)C(=O)\C=C\C=C(/O)\C(=O)O

> <MMDid>
3042

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910582D

 44 49  0  0  0  0            999 V2000
   11.8070   -6.6150    0.0000 C   0  0
   11.0712   -6.9360    0.0000 C   0  0
   11.8629   -5.8129    0.0000 N   0  0
   12.5954   -6.9184    0.0000 C   0  0
   10.3140   -6.6336    0.0000 C   0  0
   12.6443   -5.6265    0.0000 C   0  0
   13.0742   -6.3057    0.0000 C   0  0
    9.5998   -6.9921    0.0000 C   0  0
   10.1871   -5.8344    0.0000 N   0  0
   12.9328   -4.9045    0.0000 C   0  0
   10.1312   -4.1019    0.0000 N   0  0
    9.0254   -6.4565    0.0000 C   0  0
    9.3988   -5.7039    0.0000 C   0  0
   12.6374   -4.1833    0.0000 C   0  0
   10.2333   -3.3026    0.0000 C   0  0
    9.3319   -4.2427    0.0000 C   0  0
    9.0787   -4.9930    0.0000 C   0  0
   12.9998   -3.4544    0.0000 C   0  0
   11.8415   -4.0598    0.0000 N   0  0
    9.5045   -2.9616    0.0000 C   0  0
   10.9622   -2.9126    0.0000 C   0  0
    8.9523   -3.5386    0.0000 C   0  0
   12.4261   -2.8982    0.0000 C   0  0
   11.7117   -3.2716    0.0000 C   0  0
    9.4976   -2.1486    0.0000 C   0  0
    8.1427   -3.5386    0.0000 C   0  0
   12.4192   -2.0850    0.0000 C   0  0
   10.1986   -1.7340    0.0000 C   0  0
   13.8024   -3.3210    0.0000 C   0  0
   14.3438   -3.9785    0.0000 C   0  0
   12.5734   -7.7730    0.0000 C   0  0
   13.3082   -8.2172    0.0000 C   0  0
   13.2866   -9.0712    0.0000 C   0  0
   14.0214   -9.5153    0.0000 O   0  0
   12.5386   -9.4852    0.0000 O   0  0
    9.5673   -7.7878    0.0000 C   0  0
    8.8585   -8.1617    0.0000 C   0  0
    8.8260   -8.9575    0.0000 C   0  0
    8.1172   -9.3272    0.0000 O   0  0
    9.4980   -9.3877    0.0000 O   0  0
    8.1720   -6.4956    0.0000 C   0  0
   13.8488   -6.3431    0.0000 C   0  0
   10.9726   -4.9580    0.0000 Mg  0  2
   11.8080   -9.0410    0.0000 C   0  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
 11 16  1  0
 35 44  1  0
M  CHG  1  43   2
M  END
> <Source_Id>
C04536

> <Synonyms>
Magnesium protoporphyrin monomethyl ester
 Magnesium-protoporphyrin IX 13-monomethyl ester
 Mg-Protoporphyrin IX 13-monomethyl ester
 Magnesium protoporphyrin IX 13-methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium protoporphyrin monomethyl ester

> <Canonical_Smiles>
COC(=O)CCC1=C(C)\C\2=C\C3=N\C(=C/c4c(C=C)c(C)c5\C=C\6/N=C(\C=C\1/N2[Mg+2]n45)C(=C6C)CCC(=O)O)\C(=C3C=C)C

> <MMDid>
3043

> <Molecular_Formula>
C35H34MgN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
701.163572

$$$$

  SciTegic01210910582D

 52 53  0  0  1  0            999 V2000
   -2.5966   -0.2034    0.0000 C   0  0  1  0  0  0
   -2.5966    0.3586    0.0000 C   0  0  2  0  0  0
   -3.0862   -0.4793    0.0000 O   0  0
   -2.1138   -0.4828    0.0000 C   0  0  1  0  0  0
   -2.1138    0.6414    0.0000 O   0  0
   -3.0862    0.6414    0.0000 C   0  0
   -3.5690   -0.7621    0.0000 C   0  0  1  0  0  0
   -1.6241   -0.2034    0.0000 C   0  0  2  0  0  0
   -2.1172   -1.0448    0.0000 O   0  0
   -1.6241    0.3586    0.0000 C   0  0  2  0  0  0
   -3.0897    1.2034    0.0000 O   0  0
   -3.5690   -1.3241    0.0000 C   0  0  1  0  0  0
   -4.0517   -0.4828    0.0000 O   0  0
   -1.1448   -0.4828    0.0000 N   0  0
   -1.1448    0.6448    0.0000 O   0  0
   -4.0517   -1.6069    0.0000 C   0  0  2  0  0  0
   -3.0862   -1.6069    0.0000 N   0  0
   -4.5414   -0.7621    0.0000 C   0  0  1  0  0  0
   -1.1448   -1.0448    0.0000 C   0  0
   -0.5793    0.6448    0.0000 P   0  0
   -4.5414   -1.3241    0.0000 C   0  0  1  0  0  0
   -4.0586   -2.2310    0.0000 O   0  0
   -3.0897   -2.1690    0.0000 C   0  0
   -5.0276   -0.4828    0.0000 C   0  0
   -1.5931   -1.6069    0.0000 C   0  0
   -0.6655   -1.3241    0.0000 O   0  0
   -0.0207    0.6448    0.0000 O   0  0
   -0.5793    1.2069    0.0000 O   0  0
   -0.5793    0.0828    0.0000 O   0  0
   -5.0276   -1.6035    0.0000 O   0  0
   -3.5000   -2.7897    0.0000 C   0  0
   -2.6034   -2.4483    0.0000 O   0  0
   -5.0310    0.0793    0.0000 O   0  0
    0.5655    0.6552    0.0000 P   0  0
    1.1276    0.6552    0.0000 O   0  0
    0.5655    1.2138    0.0000 O   0  0
    0.5655    0.0931    0.0000 O   0  0
    1.6069    0.9345    0.0000 C   0  0
    2.0966    0.6586    0.0000 C   0  0
    2.5793    0.9379    0.0000 C   0  0
    3.0655    0.6621    0.0000 C   0  0
    2.5828    1.5000    0.0000 C   0  0
    3.6483    0.9414    0.0000 C   0  0
    4.1310    0.6621    0.0000 C   0  0
    4.6207    0.9414    0.0000 C   0  0
    5.1069    0.6621    0.0000 C   0  0
    4.6241    1.5000    0.0000 C   0  0
    5.7862    0.9414    0.0000 C   0  0
    6.2724    0.6621    0.0000 C   0  0
    6.7586    0.9414    0.0000 C   0  0
    7.2448    0.6621    0.0000 C   0  0
    6.7621    1.5000    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 12 17  1  6
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 18 24  1  1
 19 25  1  0
 19 26  2  0
 20 27  1  0
 20 28  1  0
 20 29  2  0
 21 30  1  6
 23 31  1  0
 23 32  2  0
 24 33  1  0
 27 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
  8 10  1  0
 18 21  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  43  44  45  46  47
M  SBL   1  2  42  47
M  SDI   1  4    3.3310    0.5000    3.3310    1.1207
M  SDI   1  4    5.4000    1.1207    5.4000    0.5000
M  END
> <Source_Id>
C04537

> <Synonyms>
N,N'-Diacetylchitobiosyldiphosphodolichol
 Chitobiosyldiphosphodolichol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N'-Diacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3044

> <Molecular_Formula>
C31H56N2O17P2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.305427

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   -0.5207    0.1897    0.0000 C   0  0  1  0  0  0
   -0.5207   -0.5690    0.0000 C   0  0  1  0  0  0
   -1.1793    0.5655    0.0000 O   0  0
    0.4103    0.5448    0.0000 N   0  0
   -1.1793   -0.9517    0.0000 C   0  0  2  0  0  0
    0.3414   -1.1552    0.0000 N   0  0
   -1.8276    0.1897    0.0000 C   0  0  1  0  0  0
    1.0517    0.2172    0.0000 C   0  0
   -1.8276   -0.5690    0.0000 C   0  0  1  0  0  0
   -1.1793   -1.7035    0.0000 O   0  0
    0.3448   -1.9035    0.0000 C   0  0
   -2.4793    0.5655    0.0000 C   0  0
    1.6759    0.6034    0.0000 C   0  0
    1.0621   -0.5379    0.0000 O   0  0
   -2.4793   -0.9414    0.0000 O   0  0
   -0.3069   -2.2793    0.0000 C   0  0
    0.9966   -2.2759    0.0000 O   0  0
   -2.4793    1.3138    0.0000 O   0  0
    1.6828    1.3000    0.0000 C   0  0  1  0  0  0
    2.2655    1.7621    0.0000 C   0  0
    0.9483    1.6448    0.0000 N   0  0
    2.2690    2.5379    0.0000 O   0  0
    2.9276    1.4552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  2  0
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 20 23  2  0
  7  9  1  0
M  END
> <Source_Id>
C04540
HMDB00489

> <Synonyms>
N4-(Acetyl-beta-D-glucosaminyl)asparagine
 N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine
 1-beta-Aspartyl-N-acetyl-D-glucosaminylamine
Aspartylglycosamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N4-(Acetyl-beta-D-glucosaminyl)asparagine

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(=O)O

> <MMDid>
3045

> <Molecular_Formula>
C12H21N3O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.132867

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    0.1172   -0.4690    0.0000 N   0  0
    0.7655   -0.8448    0.0000 C   0  0
    0.1172    0.2828    0.0000 C   0  0
   -0.5345   -0.8448    0.0000 C   0  0
    0.7655   -1.5931    0.0000 C   0  0
    1.4103   -0.4724    0.0000 C   0  0
    0.7655    0.6586    0.0000 C   0  0
   -0.5310    0.6552    0.0000 C   0  0
   -1.1828   -0.4690    0.0000 C   0  0
    1.4138   -1.9724    0.0000 C   0  0
    2.0621   -0.8414    0.0000 C   0  0
    0.7724    1.4069    0.0000 C   0  0
   -0.5345    1.4034    0.0000 C   0  0
   -1.8310   -0.8448    0.0000 C   0  0
    2.0621   -1.5931    0.0000 C   0  0
    0.1172    1.7793    0.0000 C   0  0
   -2.4828   -0.4690    0.0000 C   0  0  1  0  0  0
    2.7138   -1.9655    0.0000 N   0  3
    0.1138    2.5310    0.0000 N   0  3
   -2.4828    0.2828    0.0000 C   0  0
   -3.1310   -0.8448    0.0000 N   0  0
    3.3586   -1.5931    0.0000 O   0  0
    2.7172   -2.7207    0.0000 O   0  5
   -0.5345    2.9035    0.0000 O   0  0
    0.7655    2.9103    0.0000 O   0  5
   -1.8310    0.6552    0.0000 O   0  0
   -3.1345    0.6552    0.0000 O   0  0
   -1.8276    1.4034    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  2  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 20 27  2  0
 26 28  1  0
 11 15  2  0
 13 16  2  0
M  CHG  4  18   1  19   1  23  -1  25  -1
M  END
> <Source_Id>
C04541

> <Synonyms>
N5-Dinitrophenyl-L-ornithine methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N5-Dinitrophenyl-L-ornithine methyl ester

> <Canonical_Smiles>
COC(=O)[C@@H](N)CCCN(c1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)[N+](=O)[O-]

> <MMDid>
3046

> <Molecular_Formula>
C18H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.138286

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.4172   -0.4103    0.0000 S   0  0
   -0.2310   -0.0345    0.0000 C   0  0
    1.0655   -0.0345    0.0000 C   0  0
    0.4172    0.4621    0.0000 N   0  0
    0.4172   -1.1586    0.0000 O   0  0
   -0.8828   -0.4103    0.0000 C   0  0
    1.7172   -0.4103    0.0000 C   0  0
   -1.5310   -0.0345    0.0000 C   0  0
    2.3655   -0.0345    0.0000 C   0  0
   -1.5310    0.7138    0.0000 C   0  0
   -2.1793   -0.4103    0.0000 N   0  0
    3.0172   -0.4103    0.0000 C   0  0
   -0.8793    1.0862    0.0000 O   0  0
   -2.1828    1.0862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
C04543
BUTHIONINE-SULFOXIMINE

> <Synonyms>
S-Butyl-DL-homocysteine-[S,R]-sulfoximine
 Buthionine sulfoximine
buthionine sulfoximine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
S-Butyl-DL-homocysteine-[S,R]-sulfoximine

> <Canonical_Smiles>
CCCCS(=N)(=O)CCC(N)C(=O)O

> <MMDid>
3047

> <Molecular_Formula>
C8H18N2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.103814

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
    1.4138   -0.1690    0.0000 C   0  0  1  0  0  0
    1.6586   -0.8759    0.0000 C   0  0
    0.4276   -0.1552    0.0000 N   0  0
    1.8345    0.4483    0.0000 C   0  0
    1.2207   -1.4862    0.0000 N   0  0
    2.3966   -0.8793    0.0000 O   0  0
   -0.1793    0.4310    0.0000 C   0  0
    1.4034    1.0379    0.0000 S   0  0
    0.8517   -2.1379    0.0000 C   0  0
   -0.1759    1.1759    0.0000 C   0  0
   -0.8276    0.0448    0.0000 O   0  0
    0.0897   -2.1414    0.0000 C   0  0
   -0.8793    1.4241    0.0000 C   0  0
   -0.3655   -2.7517    0.0000 C   0  0
   -1.0931    2.1379    0.0000 C   0  0  1  0  0  0
   -1.1621   -2.7655    0.0000 O   0  0
    0.0069   -3.3966    0.0000 O   0  0
   -1.7897    2.3862    0.0000 C   0  0
   -0.5862    2.7552    0.0000 N   0  0
   -1.9931    3.1069    0.0000 O   0  0
   -2.2586    1.8103    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  1  1
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
C04544

> <Synonyms>
gamma-L-Glutamyl-L-cysteinyl-beta-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-L-Glutamyl-L-cysteinyl-beta-alanine

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O

> <MMDid>
3048

> <Molecular_Formula>
C11H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.099458

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   18.6397  -18.6321    0.0000 C   0  0  1  0  0  0
   18.6461  -17.2299    0.0000 O   0  0
   19.8554  -19.3333    0.0000 C   0  0
   17.4304  -19.3333    0.0000 C   0  0
   17.4367  -16.5287    0.0000 C   0  0
   21.0647  -18.6321    0.0000 C   0  0
   16.2210  -17.2299    0.0000 C   0  0
   17.4304  -15.1265    0.0000 O   0  0
   22.3441  -19.4097    0.0000 O   0  0
   21.0582  -17.2362    0.0000 O   0  0
   15.0117  -16.5287    0.0000 C   0  0  1  0  0  0
   13.8025  -17.2299    0.0000 C   0  0
   15.0117  -15.1265    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  1  1
M  END
> <Source_Id>
C04546

> <Synonyms>
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate

> <Canonical_Smiles>
C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O

> <MMDid>
3049

> <Molecular_Formula>
C8H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.084125

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   21.0335  -19.6791    0.0000 C   0  0
   22.2502  -18.9710    0.0000 C   0  0
   19.8295  -18.9710    0.0000 C   0  0
   21.0335  -21.0827    0.0000 O   0  0
   22.2502  -17.5676    0.0000 C   0  0
   23.4669  -19.6663    0.0000 O   0  0
   19.8295  -17.5676    0.0000 C   0  0
   22.2502  -21.7780    0.0000 C   0  0
   21.0335  -16.8724    0.0000 C   0  0
   18.6128  -16.8724    0.0000 C   0  0
   17.4025  -17.5676    0.0000 C   0  0
   16.1923  -16.8724    0.0000 C   0  0
   16.1858  -15.4690    0.0000 C   0  0
   14.9820  -17.5676    0.0000 C   0  0
   14.9820  -14.7609    0.0000 C   0  0
   13.7716  -16.8724    0.0000 C   0  0
   13.7653  -15.4690    0.0000 C   0  0
   14.9820  -13.3573    0.0000 O   0  0
   12.5549  -14.7737    0.0000 O   0  0
   16.1923  -12.6620    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
  7  9  2  0
 16 17  2  0
M  END
> <Source_Id>
C04547

> <Synonyms>
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene

> <Canonical_Smiles>
COc1cc(\C=C\c2ccc(O)c(OC)c2)ccc1O

> <MMDid>
3050

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   16.7921  -15.4434    0.0000 C   0  0
   16.7921  -16.8520    0.0000 C   0  0
   18.0088  -14.7327    0.0000 C   0  0
   15.5692  -14.7519    0.0000 C   0  0
   18.0216  -17.5628    0.0000 O   0  0
   15.5692  -17.5693    0.0000 C   0  0
   19.2445  -15.4371    0.0000 C   0  0
   18.0024  -13.3367    0.0000 O   0  0
   14.3654  -15.4434    0.0000 C   0  0
   15.5629  -13.3561    0.0000 O   0  0
   19.2510  -16.8585    0.0000 C   0  0
   14.3654  -16.8520    0.0000 C   0  0
   20.4420  -14.7327    0.0000 O   0  0
   13.1552  -14.7519    0.0000 O   0  0
   20.4548  -17.5565    0.0000 C   0  0
   13.1552  -17.5437    0.0000 O   0  0
   21.6521  -15.4242    0.0000 C   0  0
   11.9514  -15.4434    0.0000 C   0  0
   20.4611  -18.9523    0.0000 C   0  0
   21.6584  -16.8648    0.0000 C   0  0
   11.9514  -16.8457    0.0000 C   0  0
   21.6584  -19.6566    0.0000 C   0  0
   22.8688  -17.5500    0.0000 C   0  0
   22.8688  -18.9458    0.0000 C   0  0
   21.6584  -21.0461    0.0000 O   0  0
   24.0789  -19.6375    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
  7 11  2  0
  9 12  2  0
 23 24  2  0
M  END
> <Source_Id>
C04552
345-TRIHYDROXY-367-TRIMETHOXYFLAVO

> <Synonyms>
3',4',5-Trihydroxy-3,6,7-trimethoxyflavone
3',4',5-trihydroxy-3,6,7-trimethoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3',4',5-Trihydroxy-3,6,7-trimethoxyflavone

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
3051

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.0050  -17.4293    0.0000 C   0  0
   17.9988  -18.7519    0.0000 C   0  0
   15.7131  -17.4293    0.0000 C   0  0
   18.6449  -16.2649    0.0000 C   0  0
   16.8529  -19.4163    0.0000 O   0  0
   19.1508  -19.4163    0.0000 C   0  0
   15.7131  -18.7519    0.0000 C   0  0
   19.9739  -16.2467    0.0000 O   0  0
   17.9562  -15.1313    0.0000 O   0  0
   20.2968  -18.7519    0.0000 C   0  0
   14.5611  -19.4163    0.0000 O   0  0
   21.4428  -19.4223    0.0000 O   0  0
   20.2908  -17.4993    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  2  0
  5  7  1  0
M  END
> <Source_Id>
C04553
CPD-761

> <Synonyms>
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate
 4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate
3-carboxy-2,5-dihydro-5-oxofuran-2-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate

> <Canonical_Smiles>
OC(=O)CC1OC(=O)C=C1C(=O)O

> <MMDid>
3052

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   18.1649  -17.8991    0.0000 C   0  0
   16.8962  -18.6045    0.0000 C   0  0
   18.1010  -16.5069    0.0000 C   0  0  1  0  0  0
   20.5045  -17.9116    0.0000 C   0  0
   15.6914  -17.9116    0.0000 C   0  0
   16.8712  -20.0280    0.0000 C   0  0  1  0  0  0
   19.3059  -15.8141    0.0000 C   0  0
   16.8837  -15.8203    0.0000 C   0  0
   17.9485  -15.1461    0.0000 C   0  0
   20.5107  -16.5194    0.0000 C   0  0
   14.5052  -18.6108    0.0000 C   0  0  2  0  0  0
   15.6789  -16.5258    0.0000 C   0  0
   15.7039  -20.6709    0.0000 C   0  0
   18.0386  -20.7272    0.0000 O   0  0
   19.3122  -14.4530    0.0000 C   0  0  1  0  0  0
   14.5052  -19.9842    0.0000 C   0  0  2  0  0  0
   13.3129  -17.9303    0.0000 C   0  0
   14.2189  -17.2499    0.0000 C   0  0
   20.4920  -13.7789    0.0000 C   0  0
   18.1385  -13.7727    0.0000 C   0  0
   13.3129  -20.6772    0.0000 C   0  0
   12.1392  -18.6108    0.0000 C   0  0
   21.6657  -14.4655    0.0000 C   0  0
   12.1392  -19.9842    0.0000 C   0  0  1  0  0  0
   21.6657  -15.8203    0.0000 C   0  0
   10.9594  -20.6584    0.0000 O   0  0
   23.0203  -15.8203    0.0000 C   0  0
   23.7008  -14.6466    0.0000 C   0  0
   23.7008  -17.0639    0.0000 C   0  0
   25.0555  -14.6466    0.0000 O   0  0
   23.0203  -13.4667    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C04554

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestanate
 3alpha,7alpha-Dihydroxy-5beta-cholestanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestanate

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3053

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.4034    0.2621    0.0000 C   0  0  1  0  0  0
    1.0655   -0.1172    0.0000 C   0  0  2  0  0  0
   -0.2103   -0.1241    0.0000 C   0  0  2  0  0  0
    0.4138    1.0276    0.0000 C   0  0
    1.7310    0.2690    0.0000 C   0  0  1  0  0  0
    1.0690   -0.8862    0.0000 C   0  0
   -0.2103   -0.8724    0.0000 C   0  0
   -0.9138    0.2517    0.0000 C   0  0
   -0.3034    0.7172    0.0000 C   0  0
    1.0621    1.4172    0.0000 C   0  0
    1.7310    1.0379    0.0000 C   0  0  2  0  0  0
    3.0586    0.2655    0.0000 C   0  0
    0.4069   -1.2621    0.0000 C   0  0
   -0.9138   -1.2655    0.0000 C   0  0
   -1.5621   -0.1241    0.0000 C   0  0
    2.4000    1.4207    0.0000 C   0  0
    1.7069    1.9172    0.0000 C   0  0
    3.0621    1.0345    0.0000 C   0  0
   -1.5621   -0.8828    0.0000 C   0  0  2  0  0  0
    2.4000    2.1724    0.0000 O   0  0
   -2.2138   -1.2552    0.0000 O   0  0
   -2.9655   -1.2517    0.0000 S   0  0
   -2.9655   -0.5034    0.0000 O   0  0
   -3.7172   -1.2517    0.0000 O   0  0
   -2.9690   -2.0035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  2  0
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
  7 13  2  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C04555
HMDB01032
LMST05020010
DB05804

> <Synonyms>
3beta-Hydroxyandrost-5-en-17-one 3-sulfate
 Dehydroepiandrosterone sulfate
DHEA sulfate
LMST05020010
dehydroepiandrosterone sulfate

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
3beta-Hydroxyandrost-5-en-17-one 3-sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)O)[C@@H]1CCC2=O

> <MMDid>
3054

> <Molecular_Formula>
C19H28O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.165746

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -1.9828   -0.4069    0.0000 P   0  0
   -1.1517   -0.4069    0.0000 O   0  0
   -1.9862    0.4241    0.0000 O   0  0
   -2.8103   -0.4034    0.0000 O   0  0
   -1.9862   -1.2345    0.0000 O   0  0
   -0.3241   -0.4138    0.0000 C   0  0
    0.3897   -0.0069    0.0000 C   0  0
    1.1035   -0.4241    0.0000 C   0  0
    0.3897    0.8241    0.0000 C   0  0
    1.8207   -0.0069    0.0000 N   0  0
    1.1000   -1.2448    0.0000 N   0  0
    1.1035    1.2379    0.0000 N   0  0
    1.8207    0.8241    0.0000 C   0  0
    2.5241    1.2379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 12 13  2  0
M  END
> <Source_Id>
C04556
AMINO-HYDROXYMETHYL-METHYL-PYR-P

> <Synonyms>
4-Amino-2-methyl-5-phosphomethylpyrimidine
 4-Amino-5-phosphomethyl-2-methylpyrimidine
hydroxymethylpyrimidine phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Amino-2-methyl-5-phosphomethylpyrimidine

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(N)n1

> <MMDid>
3055

> <Molecular_Formula>
C6H10N3O4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.040894

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.7014  -17.3824    0.0000 C   0  0
   18.8270  -16.5653    0.0000 O   0  0
   18.1258  -18.7203    0.0000 C   0  0
   16.3762  -16.9449    0.0000 C   0  0
   19.9656  -17.3824    0.0000 C   0  0
   19.5345  -18.7203    0.0000 C   0  0
   17.3025  -19.8524    0.0000 C   0  0
   16.0866  -15.5748    0.0000 C   0  0
   21.2970  -16.9449    0.0000 O   0  0
   17.1352  -14.6484    0.0000 O   0  0
   14.7616  -15.1439    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
  8 11  2  0
  5  6  1  0
M  END
> <Source_Id>
C04558
4-CARBOXYMETHYL-3-METHYLBUT-2-EN-14-OLI

> <Synonyms>
4-Carboxymethyl-3-methylbut-2-en-1,4-olide
 3-Methylmuconolactone
4-carboxymethyl-3-methylbut-2-en-1,4-olide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Carboxymethyl-3-methylbut-2-en-1,4-olide

> <Canonical_Smiles>
CC1=CC(=O)OC1CC(=O)O

> <MMDid>
3056

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.0966   -0.2586    0.0000 C   0  0
    0.5724    0.2310    0.0000 O   0  0
    0.1621   -1.0414    0.0000 C   0  0
   -0.8828   -0.0034    0.0000 C   0  0
   -0.6793   -0.8414    0.0000 C   0  0
    1.2414   -0.2586    0.0000 C   0  0
    0.9862   -1.0414    0.0000 C   0  0
   -1.0552    0.8034    0.0000 C   0  0
    2.0276   -0.0034    0.0000 O   0  0
   -0.4414    1.3552    0.0000 O   0  0
   -1.8379    1.0586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C04559
4-CARBOXYMETHYL-4-METHYLBUT-2-EN-14-OLI

> <Synonyms>
4-Carboxymethyl-4-methylbut-2-en-1,4-olide
 4-Methylmuconolactone
4-carboxymethyl-4-methylbut-2-en-1,4-olide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Carboxymethyl-4-methylbut-2-en-1,4-olide

> <Canonical_Smiles>
CC1(CC(=O)O)OC(=O)C=C1

> <MMDid>
3057

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   15.6124  -17.1948    0.0000 C   0  0
   16.8181  -16.4959    0.0000 C   0  0
   15.6124  -18.6058    0.0000 C   0  0
   14.3876  -16.4959    0.0000 C   0  0
   18.0301  -17.1948    0.0000 O   0  0
   14.3876  -19.3176    0.0000 C   0  0
   13.1819  -17.1948    0.0000 C   0  0
   19.2358  -16.4894    0.0000 C   0  0
   13.1819  -18.6058    0.0000 C   0  0
   20.4413  -17.1885    0.0000 C   0  0  1  0  0  0
   19.2358  -15.0977    0.0000 O   0  0
   21.6470  -16.4894    0.0000 C   0  0  2  0  0  0
   20.4413  -18.5865    0.0000 C   0  0
   22.8591  -17.1885    0.0000 C   0  0
   21.6470  -15.0977    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  1
 12 14  1  0
 12 15  1  1
  7  9  1  0
M  END
> <Source_Id>
C04561

> <Synonyms>
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate

> <Canonical_Smiles>
C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1

> <MMDid>
3058

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   15.6124  -17.1948    0.0000 C   0  0
   16.8181  -16.4959    0.0000 C   0  0
   15.6124  -18.6058    0.0000 C   0  0
   14.3876  -16.4959    0.0000 C   0  0
   18.0301  -17.1948    0.0000 O   0  0
   14.3876  -19.3176    0.0000 C   0  0
   13.1819  -17.1948    0.0000 C   0  0
   19.2358  -16.4894    0.0000 C   0  0
   13.1819  -18.6058    0.0000 C   0  0
   20.4413  -17.1885    0.0000 C   0  0  2  0  0  0
   19.2358  -15.0977    0.0000 O   0  0
   21.6470  -16.4894    0.0000 C   0  0  2  0  0  0
   20.4413  -18.5865    0.0000 C   0  0
   22.8591  -17.1885    0.0000 C   0  0
   21.6470  -15.0977    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  1  1
  7  9  1  0
M  END
> <Source_Id>
C04562

> <Synonyms>
Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate

> <Canonical_Smiles>
C[C@H](O)[C@H](C)C(=O)OCc1ccccc1

> <MMDid>
3059

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
    7.0008   -9.9791    0.0000 O   0  0
    7.8229   -9.9757    0.0000 P   0  0
    8.6429   -9.9757    0.0000 O   0  0
    7.8229   -9.1550    0.0000 O   0  0
    7.8229  -10.7964    0.0000 O   0  0
    9.3430   -5.8231    0.0000 P   0  0
    9.3396   -6.6414    0.0000 O   0  0
    8.5238   -5.8265    0.0000 O   0  0
    9.3396   -4.9998    0.0000 O   0  0
   10.1663   -5.8231    0.0000 O   0  0
    9.3396   -9.9253    0.0000 O   0  0
   10.9013   -6.6327    0.0000 P   0  0
   10.8979   -7.4511    0.0000 O   0  0
   10.0822   -6.6361    0.0000 O   0  0
   10.8979   -5.8094    0.0000 O   0  0
   11.7246   -6.6327    0.0000 O   0  0
   10.0565   -7.8614    0.0000 C   0  0  1  0  0  0
   10.0565   -8.6866    0.0000 C   0  0  1  0  0  0
    9.3396   -7.4598    0.0000 C   0  0  2  0  0  0
    9.3396   -9.1069    0.0000 C   0  0  2  0  0  0
   10.7665   -9.1000    0.0000 O   0  0
    8.6371   -7.8614    0.0000 C   0  0  1  0  0  0
    8.6371   -8.6866    0.0000 C   0  0  2  0  0  0
   11.5863   -9.0966    0.0000 P   0  0
    7.9221   -7.4515    0.0000 O   0  0
   12.4048   -9.0966    0.0000 O   0  0
   11.5863   -8.2782    0.0000 O   0  0
   11.5863   -9.9198    0.0000 O   0  0
    7.1038   -7.4446    0.0000 P   0  0
    6.2805   -7.4446    0.0000 O   0  0
    7.1072   -6.6213    0.0000 O   0  0
    7.1003   -8.2629    0.0000 O   0  0
  2  5  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 17 13  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 19  7  1  6
 20 23  1  0
 20 11  1  1
 21 24  1  0
 22 25  1  1
 23  4  1  1
 24 26  1  0
 24 27  1  0
 24 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 22 23  1  0
M  END
> <Source_Id>
C04563

> <Synonyms>
D-myo-Inositol 1,2,4,5,6-pentakisphosphate
 1D-myo-Inositol 1,2,4,5,6-pentakisphosphate
 myo-Inositol 1,2,4,5,6-pentakisphosphate
 Inositol 1,2,4,5,6-pentakisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-myo-Inositol 1,2,4,5,6-pentakisphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
3060

> <Molecular_Formula>
C6H17O21P5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.89505

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   18.9922  -15.2640    0.0000 C   0  0  1  0  0  0
   17.8305  -14.6002    0.0000 N   0  0
   19.0107  -16.8499    0.0000 C   0  0
   20.1478  -14.6002    0.0000 C   0  0
   16.6750  -15.2640    0.0000 C   0  0
   17.7322  -17.5752    0.0000 S   0  0
   21.5308  -15.5776    0.0000 N   0  0
   20.1478  -13.2603    0.0000 O   0  0
   15.5194  -14.6002    0.0000 C   0  0
   16.6750  -16.6041    0.0000 O   0  0
   17.7138  -18.9151    0.0000 C   0  0
   22.8338  -14.4282    0.0000 C   0  0
   14.3577  -15.2640    0.0000 C   0  0
   16.5459  -19.6158    0.0000 N   0  0
   18.8631  -19.5912    0.0000 O   0  0
   23.9894  -15.0920    0.0000 C   0  0
   13.2021  -14.6002    0.0000 C   0  0  1  0  0  0
   15.3966  -18.9274    0.0000 C   0  0
   16.5276  -21.2999    0.0000 O   0  0
   23.9894  -16.4319    0.0000 O   0  0
   25.1510  -14.4220    0.0000 O   0  0
   12.0405  -15.2640    0.0000 C   0  0
   13.2021  -13.2603    0.0000 N   0  0
   10.8849  -14.5942    0.0000 O   0  0
   12.0467  -16.6041    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  1
 17 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
C04572

> <Synonyms>
S-(N-Hydroxy-N-methylcarbamoyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(N-Hydroxy-N-methylcarbamoyl)glutathione

> <Canonical_Smiles>
CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
3061

> <Molecular_Formula>
C12H20N4O8S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.100187

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
   32.1308  -27.9942    0.0000 C   0  0  2  0  0  0
   33.1910  -25.7865    0.0000 N   0  0
   31.0146  -27.1834    0.0000 O   0  0
   31.7255  -29.2602    0.0000 C   0  0  1  0  0  0
   32.0187  -25.0880    0.0000 C   0  0
   34.3823  -25.0880    0.0000 C   0  0
   29.9356  -27.9631    0.0000 C   0  0  1  0  0  0
   30.3722  -29.2602    0.0000 C   0  0  1  0  0  0
   32.5300  -30.3578    0.0000 O   0  0
   32.0187  -23.7160    0.0000 N   0  0
   30.8399  -25.7615    0.0000 O   0  0
   34.3823  -23.7160    0.0000 C   0  0
   28.6385  -27.5514    0.0000 C   0  0
   29.5802  -30.3640    0.0000 O   0  0
   33.1910  -23.0362    0.0000 C   0  0
   28.3516  -26.2292    0.0000 O   0  0
   33.1910  -21.6828    0.0000 O   0  0
   26.9920  -26.2231    0.0000 P   0  0
   25.6388  -26.2231    0.0000 O   0  0
   26.9920  -24.8697    0.0000 O   0  0
   26.9920  -27.5826    0.0000 O   0  0
   24.2791  -26.2231    0.0000 P   0  0
   22.9196  -26.2167    0.0000 O   0  0
   24.2791  -24.8697    0.0000 O   0  0
   24.2791  -27.5826    0.0000 O   0  0
   21.7410  -26.8966    0.0000 C   0  0  2  0  0  0
   21.7410  -28.2499    0.0000 C   0  0  1  0  0  0
   20.5560  -26.2167    0.0000 O   0  0
   20.5560  -28.9359    0.0000 C   0  0  2  0  0  0
   23.5870  -29.0108    0.0000 N   0  0
   19.3835  -26.8966    0.0000 C   0  0  1  0  0  0
   19.3835  -28.2499    0.0000 C   0  0  1  0  0  0
   20.5560  -30.2893    0.0000 O   0  0
   23.5870  -30.3640    0.0000 C   0  0
   18.2736  -26.1046    0.0000 C   0  0
   18.2173  -28.9359    0.0000 O   0  0
   22.4720  -31.4576    0.0000 C   0  0
   24.7595  -31.0438    0.0000 O   0  0
   18.2736  -24.7449    0.0000 O   0  0
   17.1072  -26.7967    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C04573

> <Synonyms>
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate
 UDP-N-acetyl-D-glucosaminouronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(=O)O

> <MMDid>
3062

> <Molecular_Formula>
C17H25N3O18P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.060841

$$$$

  SciTegic01210910582D

 64 63  0  0  0  0            999 V2000
   29.9574   -3.1851    0.0000 C   0  0
   29.2228   -2.7750    0.0000 C   0  0
   28.4916   -3.1851    0.0000 C   0  0
   29.2228   -1.9507    0.0000 C   0  0
   27.7505   -2.7709    0.0000 C   0  0
   27.0186   -3.1810    0.0000 C   0  0
   26.2883   -2.7709    0.0000 C   0  0
   25.5528   -3.1810    0.0000 C   0  0
   26.2883   -1.9466    0.0000 C   0  0
   24.8189   -2.7657    0.0000 C   0  0
   24.0870   -3.1799    0.0000 C   0  0
   23.3566   -2.7657    0.0000 C   0  0
   22.6212   -3.1799    0.0000 C   0  0
   23.3566   -1.9456    0.0000 C   0  0
   21.8832   -2.7647    0.0000 C   0  0
   21.1581   -3.1814    0.0000 C   0  0
   20.4311   -2.7730    0.0000 C   0  0
   20.4311   -1.9480    0.0000 C   0  0
   19.6959   -4.0056    0.0000 C   0  0
   19.6959   -3.1814    0.0000 C   0  0
   19.0842   -4.4003    0.0000 C   0  0
   18.3531   -3.9920    0.0000 C   0  0
   18.3531   -3.1670    0.0000 C   0  0
   17.6219   -5.2245    0.0000 C   0  0
   17.6219   -4.4003    0.0000 C   0  0
   17.0102   -5.6235    0.0000 C   0  0
   16.2791   -5.2110    0.0000 C   0  0
   16.2791   -4.3860    0.0000 C   0  0
   15.5481   -6.4477    0.0000 C   0  0
   15.5481   -5.6235    0.0000 C   0  0
   14.9322   -6.8466    0.0000 C   0  0
   14.2052   -6.4342    0.0000 C   0  0
   14.2052   -5.6134    0.0000 C   0  0
   13.4699   -7.6667    0.0000 C   0  0
   13.4699   -6.8466    0.0000 C   0  0
   12.8541   -8.0657    0.0000 C   0  0
   12.1270   -7.6531    0.0000 C   0  0
   12.1270   -6.8323    0.0000 C   0  0
   11.4002   -8.8899    0.0000 C   0  0
   11.4002   -8.0657    0.0000 C   0  0
   10.7843   -9.2888    0.0000 C   0  0
   10.0573   -8.8763    0.0000 C   0  0
   10.0573   -8.0513    0.0000 C   0  0
    9.3220  -10.1130    0.0000 C   0  0
    9.3220   -9.2888    0.0000 C   0  0
    8.7062  -10.5078    0.0000 C   0  0
    7.9792  -10.0995    0.0000 C   0  0
    7.9792   -9.2745    0.0000 C   0  0
    7.2440  -11.3320    0.0000 C   0  0
    7.2440  -10.5078    0.0000 C   0  0
    6.6364  -11.7310    0.0000 C   0  0
    5.9053  -11.3185    0.0000 C   0  0
    5.9053  -10.4977    0.0000 C   0  0
    5.1742  -12.5511    0.0000 C   0  0
    5.1742  -11.7310    0.0000 C   0  0
    4.4542  -13.0334    0.0000 O   0  0
    3.5896  -13.0361    0.0000 P   0  0
    2.7291  -13.0361    0.0000 O   0  0
    3.5896  -12.1667    0.0000 O   0  0
    3.5896  -13.8971    0.0000 O   0  0
    1.8609  -13.0361    0.0000 P   0  0
    0.9970  -13.0361    0.0000 O   0  0
    1.8609  -12.1667    0.0000 O   0  0
    1.8609  -13.8971    0.0000 O   0  0
 15 16  1  0
  5  6  1  0
 17 18  1  0
  6  7  1  0
 32 31  1  0
 34 35  1  0
 35 32  2  0
 34 36  1  0
  7  8  2  0
 37 38  1  0
  7  9  1  0
  8 10  1  0
 17 16  1  0
 19 20  1  0
 37 36  1  0
 39 40  1  0
 40 37  2  0
 39 41  1  0
 20 17  2  0
 42 43  1  0
 19 21  1  0
  3  5  1  0
 22 23  1  0
 42 41  1  0
 44 45  1  0
 45 42  2  0
 44 46  1  0
 47 48  1  0
  1  2  1  0
  2  3  2  0
 22 21  1  0
 24 25  1  0
 47 46  1  0
 49 50  1  0
 50 47  2  0
 49 51  1  0
 25 22  2  0
 52 53  1  0
 24 26  1  0
 10 11  1  0
 27 28  1  0
 11 12  1  0
 52 51  1  0
 54 55  1  0
 55 52  2  0
 54 56  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 27 26  1  0
 29 30  1  0
 30 27  2  0
 29 31  1  0
  2  4  1  0
 32 33  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  2  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
M  END
> <Source_Id>
C04574

> <Synonyms>
di-trans,poly-cis-Undecaprenyl diphosphate
 Undecaprenyl diphosphate
 Bactoprenyl diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
di-trans,poly-cis-Undecaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3063

> <Molecular_Formula>
C55H92O7P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.631829

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   18.6433  -16.8613    0.0000 C   0  0
   17.4333  -17.5626    0.0000 C   0  0  1  0  0  0
   19.8533  -17.5626    0.0000 C   0  0
   18.6433  -15.4646    0.0000 O   0  0
   16.2170  -16.8613    0.0000 C   0  0  2  0  0  0
   17.4333  -18.9656    0.0000 O   0  0
   21.0696  -16.8613    0.0000 C   0  0
   19.8533  -18.9656    0.0000 O   0  0
   15.0070  -17.5626    0.0000 C   0  0
   16.2170  -15.4646    0.0000 O   0  0
   22.2795  -17.5692    0.0000 O   0  0
   21.0632  -15.4646    0.0000 O   0  0
   13.7970  -16.8613    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  6
  7 11  1  0
  7 12  2  0
  9 13  1  0
M  END
> <Source_Id>
C04575
HMDB05971

> <Synonyms>
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate
 2,3-Diketo-L-gulonate
Diketogulonic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)C(=O)C(=O)C(=O)O

> <MMDid>
3064

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 67 72  0  0  1  0            999 V2000
    0.2862    0.5552    0.0000 C   0  0  2  0  0  0
    0.9414    0.9345    0.0000 C   0  0  2  0  0  0
   -0.3621    0.9345    0.0000 C   0  0  1  0  0  0
    0.2828   -0.1966    0.0000 O   0  0
    0.9414    1.6828    0.0000 C   0  0  1  0  0  0
    1.5931    0.5586    0.0000 O   0  0
   -0.3621    1.6828    0.0000 C   0  0  2  0  0  0
   -1.3793    0.3586    0.0000 O   0  0
   -0.2690   -0.5966    0.0000 C   0  0
    0.2862    2.0552    0.0000 O   0  0
    1.5966    2.0552    0.0000 O   0  0
    1.5931   -0.1931    0.0000 C   0  0
   -1.0035    2.0552    0.0000 C   0  0
   -1.3793   -0.4793    0.0000 C   0  0
   -0.2862   -1.3103    0.0000 C   0  0
   -1.0172   -0.2034    0.0000 O   0  0
    2.2448    2.4310    0.0000 C   0  0
    2.2414   -0.5690    0.0000 C   0  0
    0.9448   -0.5690    0.0000 O   0  0
   -1.5828    1.5724    0.0000 O   0  0
   -2.0276   -0.8552    0.0000 C   0  0
   -0.7517   -0.8690    0.0000 O   0  0
   -0.9345   -1.7000    0.0000 C   0  0
    0.3724   -1.6724    0.0000 C   0  0
    2.8931    2.0517    0.0000 C   0  0
    2.2483    3.1793    0.0000 O   0  0
    2.2414   -1.3276    0.0000 C   0  0
    2.8897   -0.1931    0.0000 C   0  0
   -2.2310    1.9483    0.0000 C   0  0
   -2.0276   -1.6138    0.0000 C   0  0
   -2.6793   -0.4793    0.0000 C   0  0
   -0.9276   -2.4552    0.0000 C   0  0
    0.3897   -2.4310    0.0000 C   0  0
    2.8931    1.2931    0.0000 C   0  0
    3.5517    2.4276    0.0000 C   0  0
    2.8897   -1.7103    0.0000 C   0  0
    3.5483   -0.5690    0.0000 C   0  0
   -2.8793    1.5724    0.0000 C   0  0
   -2.2310    2.7000    0.0000 O   0  0
   -2.6793   -1.9966    0.0000 C   0  0
   -3.3379   -0.8552    0.0000 C   0  0
   -0.2621   -2.8207    0.0000 C   0  0
   -1.5724   -2.8414    0.0000 O   0  0
    1.0448   -2.7931    0.0000 O   0  0
    3.5517    0.9103    0.0000 C   0  0
    4.2000    2.0517    0.0000 C   0  0
    3.5483   -1.3276    0.0000 C   0  0
    2.8897   -2.4586    0.0000 O   0  0
    4.1966   -0.1897    0.0000 O   0  0
   -2.8793    0.8172    0.0000 C   0  0
   -3.5276    1.9483    0.0000 C   0  0
   -3.3379   -1.6138    0.0000 C   0  0
   -2.6759   -2.7483    0.0000 O   0  0
   -3.9862   -0.4793    0.0000 O   0  0
   -0.2759   -3.6931    0.0000 O   0  0
    4.1862    1.3172    0.0000 C   0  0
    3.5517    0.1621    0.0000 O   0  0
    4.8483    2.4276    0.0000 O   0  0
    4.2000   -1.7000    0.0000 O   0  0
   -3.5276    0.4310    0.0000 C   0  0
   -4.1862    1.5724    0.0000 C   0  0
   -3.9862   -1.9862    0.0000 O   0  0
    4.8517    0.9241    0.0000 O   0  0
   -4.1862    0.8172    0.0000 C   0  0
   -3.5276   -0.3172    0.0000 O   0  0
   -4.8345    1.9517    0.0000 O   0  0
   -4.8379    0.4414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 17 25  1  0
 17 26  2  0
 18 27  1  0
 18 28  2  0
 20 29  1  0
 21 30  1  0
 21 31  2  0
 23 32  2  0
 24 33  1  0
 25 34  2  0
 25 35  1  0
 27 36  2  0
 28 37  1  0
 29 38  1  0
 29 39  2  0
 30 40  2  0
 31 41  1  0
 32 42  1  0
 32 43  1  0
 33 44  1  0
 34 45  1  0
 35 46  2  0
 36 47  1  0
 36 48  1  0
 37 49  1  0
 38 50  1  0
 38 51  2  0
 40 52  1  0
 40 53  1  0
 41 54  1  0
 42 55  1  0
 45 56  2  0
 45 57  1  0
 46 58  1  0
 47 59  1  0
 50 60  2  0
 51 61  1  0
 52 62  1  0
 56 63  1  0
 60 64  1  0
 60 65  1  0
 61 66  1  0
 64 67  1  0
  7 10  1  0
 33 42  2  0
 37 47  2  0
 41 52  2  0
 46 56  1  0
 61 64  2  0
M  END
> <Source_Id>
C04576

> <Synonyms>
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose
 Pentagalloyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6

> <MMDid>
3065

> <Molecular_Formula>
C41H32O26

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.11819

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   27.7677  -20.8456    0.0000 C   0  0
   26.4865  -20.8513    0.0000 C   0  0
   28.8659  -21.4891    0.0000 C   0  0
   25.3765  -21.5070    0.0000 C   0  0
   29.9702  -20.8456    0.0000 C   0  0
   24.2605  -20.8633    0.0000 C   0  0
   31.0743  -21.4891    0.0000 C   0  0
   22.9910  -20.8693    0.0000 C   0  0
   32.1786  -20.8456    0.0000 C   0  0
   21.8927  -23.0244    0.0000 C   0  0
   33.2885  -21.4833    0.0000 O   0  0
   32.1786  -19.5702    0.0000 O   0  0
   22.9083  -25.2209    0.0000 C   0  0
   24.1897  -25.2149    0.0000 C   0  0
   25.2879  -24.5654    0.0000 C   0  0
   26.3978  -25.1973    0.0000 C   0  0
   27.6616  -25.1913    0.0000 C   0  0
   28.7539  -24.5478    0.0000 C   0  0
   29.8461  -25.1795    0.0000 C   0  0
   30.9386  -24.5417    0.0000 C   0  0
   32.0367  -25.1736    0.0000 C   0  0
   33.1291  -24.5300    0.0000 C   0  0
   28.3069  -26.8102    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  2  0
M  END
> <Source_Id>
C04577
HMDB10210
LMFA03060051

> <Synonyms>
15-OxoETE
 (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid
 15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate
 15-Oxo-5,8,11-cis-13-trans-icosatetraenoate
15-KETE
LMFA03060051

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
15-OxoETE

> <Canonical_Smiles>
CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
3066

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    8.8849   -7.1585    0.0000 C   0  0  2  0  0  0
    9.5630   -6.7583    0.0000 C   0  0  2  0  0  0
    8.8849   -7.9587    0.0000 C   0  0  2  0  0  0
    7.5003   -7.1585    0.0000 C   0  0
    8.3082   -6.5096    0.0000 C   0  0
   10.2764   -7.1551    0.0000 C   0  0  2  0  0  0
    9.5665   -5.9932    0.0000 N   0  0
    9.5845   -8.3624    0.0000 C   0  0  2  0  0  0
    8.1930   -8.3624    0.0000 N   0  0
    7.5003   -7.9587    0.0000 C   0  0
    6.8083   -6.7652    0.0000 C   0  0
    8.7434   -5.8522    0.0000 C   0  0
   10.2799   -7.9622    0.0000 C   0  0
   10.9719   -6.7480    0.0000 C   0  0
   10.9512   -7.5483    0.0000 C   0  0
   10.2695   -5.5372    0.0000 C   0  0
    9.9667   -9.0405    0.0000 C   0  0
    8.9857   -9.3779    0.0000 O   0  0
    6.8083   -8.3658    0.0000 C   0  0
    6.1267   -7.1585    0.0000 C   0  0
   10.9753   -5.9374    0.0000 C   0  0
   11.6362   -7.1516    0.0000 C   0  0
   10.7600   -9.0440    0.0000 O   0  0
    9.5699   -9.7186    0.0000 O   0  0
    6.1267   -7.9587    0.0000 C   0  0
   11.1533   -9.7290    0.0000 C   0  0
    5.4375   -8.3478    0.0000 O   0  0
    4.7559   -7.9553    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  0
  8 18  1  1
 10 19  1  0
 11 20  2  0
 14 21  2  0
 15 22  1  0
 17 23  1  0
 17 24  2  0
 19 25  2  0
 23 26  1  0
 25 27  1  0
 27 28  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 21  1  0
 20 25  1  0
M  END
> <Source_Id>
C04578

> <Synonyms>
16-Methoxy-2,3-dihydro-3-hydroxytabersonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Methoxy-2,3-dihydro-3-hydroxytabersonine

> <Canonical_Smiles>
CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]35CCN(CC=C1)[C@@H]25)C(=O)OC

> <MMDid>
3067

> <Molecular_Formula>
C22H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.204908

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
   11.6200  -10.0100    0.0000 O   0  0
   13.0200  -10.0100    0.0000 P   0  0
   14.4200  -10.0100    0.0000 O   0  0
   13.0200  -11.4100    0.0000 O   0  0
   13.0200   -8.6100    0.0000 O   0  0
   15.6100  -17.0100    0.0000 P   0  0
   15.6100  -15.6800    0.0000 O   0  0
   14.2100  -17.0100    0.0000 O   0  0
   15.6100  -18.4100    0.0000 O   0  0
   16.9400  -17.0100    0.0000 O   0  0
   15.6100  -10.0800    0.0000 O   0  0
   18.2000  -15.6800    0.0000 P   0  0
   18.2000  -14.2800    0.0000 O   0  0
   16.8000  -15.6800    0.0000 O   0  0
   18.2000  -17.0800    0.0000 O   0  0
   19.6000  -15.6800    0.0000 O   0  0
   16.8000  -13.5800    0.0000 C   0  0  1  0  0  0
   16.8000  -12.1800    0.0000 C   0  0  1  0  0  0
   15.6100  -14.2800    0.0000 C   0  0  2  0  0  0
   15.6100  -11.4800    0.0000 C   0  0  2  0  0  0
   17.9900  -11.4800    0.0000 O   0  0
   14.4200  -13.5800    0.0000 C   0  0  2  0  0  0
   14.4200  -12.1800    0.0000 C   0  0  1  0  0  0
   19.3900  -11.4800    0.0000 P   0  0
   13.1600  -14.2800    0.0000 O   0  0
   20.7900  -11.4800    0.0000 O   0  0
   19.3900  -12.8800    0.0000 O   0  0
   19.3900  -10.0800    0.0000 O   0  0
   11.8300  -14.2800    0.0000 P   0  0
   10.4300  -14.2800    0.0000 O   0  0
   11.8300  -15.6800    0.0000 O   0  0
   11.7600  -12.8800    0.0000 O   0  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 12 16  1  0
 17 13  1  6
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  1
 19 22  1  0
 19  7  1  1
 20 23  1  0
 20 11  1  6
 21 24  1  0
 22 25  1  1
 23  4  1  1
 24 26  1  0
 24 27  1  0
 24 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 22 23  1  0
M  END
> <Source_Id>
C04579

> <Synonyms>
Inositol 1,2,3,5,6-pentakisphosphate
 myo-Inositol 1,2,3,5,6-pentakisphosphate
 1D-myo-Inositol 1,2,3,5,6-pentakisphosphate
 1L-myo-Inositol 1,2,3,4,5-pentakisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inositol 1,2,3,5,6-pentakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
3068

> <Molecular_Formula>
C6H17O21P5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.89505

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
    0.0966    0.0724    0.0000 C   0  0  1  0  0  0
    0.0966   -0.6862    0.0000 C   0  0  1  0  0  0
   -0.5621    0.4483    0.0000 O   0  0
    0.8586    0.9690    0.0000 C   0  0
   -0.5621   -1.0690    0.0000 C   0  0  2  0  0  0
    0.8897   -1.4310    0.0000 N   0  0
   -1.2138    0.0724    0.0000 C   0  0
    0.8586    1.7241    0.0000 C   0  0
    0.1069    0.9724    0.0000 O   0  0
   -1.2138   -0.6862    0.0000 C   0  0
   -0.5655   -1.8207    0.0000 O   0  0
    0.8828   -2.2379    0.0000 C   0  0
   -1.5586    0.7379    0.0000 C   0  0
    1.3897    2.2517    0.0000 C   0  0
    0.1069    1.7241    0.0000 O   0  0
    1.5345   -2.6138    0.0000 C   0  0
    0.2345   -2.6138    0.0000 O   0  0
   -1.1655    1.3759    0.0000 O   0  0
   -2.3345    0.7517    0.0000 O   0  0
    2.1138    2.0586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  1  0
 13 19  2  0
 14 20  1  0
  7 10  2  0
M  END
> <Source_Id>
C04580

> <Synonyms>
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1C(O)C(O)CO)C(=O)O

> <MMDid>
3069

> <Molecular_Formula>
C11H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.095419

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   16.7590  -15.4687    0.0000 C   0  0
   16.7590  -16.8772    0.0000 C   0  0
   17.9755  -14.7516    0.0000 C   0  0
   15.5361  -14.7707    0.0000 C   0  0
   17.9883  -17.5815    0.0000 O   0  0
   15.5361  -17.5880    0.0000 C   0  0
   19.2047  -15.4559    0.0000 C   0  0
   17.9690  -13.3622    0.0000 O   0  0
   14.3260  -15.4687    0.0000 C   0  0
   15.5296  -13.3813    0.0000 O   0  0
   19.1475  -16.8837    0.0000 C   0  0
   14.3260  -16.8772    0.0000 C   0  0
   20.4084  -14.7579    0.0000 O   0  0
   13.1223  -14.7707    0.0000 O   0  0
   20.4213  -17.5752    0.0000 C   0  0
   13.1223  -17.5687    0.0000 O   0  0
   21.6187  -15.4494    0.0000 C   0  0
   20.4278  -18.9709    0.0000 C   0  0
   21.6250  -16.8837    0.0000 C   0  0
   11.9185  -16.8644    0.0000 C   0  0
   21.6250  -19.6752    0.0000 C   0  0
   22.8288  -17.5752    0.0000 C   0  0
   22.8351  -18.9709    0.0000 C   0  0
   21.6250  -21.0710    0.0000 O   0  0
   24.0451  -19.6624    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  2  0
 19 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
  7 11  2  0
  9 12  2  0
 22 23  2  0
M  END
> <Source_Id>
C04581
3456-TETRAHYDROXY-37-DIMETHOXYFLAV

> <Synonyms>
3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone
3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)c(O)c(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
3070

> <Molecular_Formula>
C17H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.06887

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    1.6276    0.5276    0.0000 N   0  0
    0.3172    0.5276    0.0000 C   0  0
    0.7552   -0.8483    0.0000 C   0  0  2  0  0  0
    1.6276    1.2862    0.0000 C   0  0
    0.3172    1.2862    0.0000 C   0  0
   -0.3414    0.1448    0.0000 N   0  0
    0.1448   -0.4138    0.0000 O   0  0
    0.5241   -1.5690    0.0000 C   0  0  1  0  0  0
    0.9724    1.6690    0.0000 N   0  0
   -0.3414    1.6621    0.0000 C   0  0
   -0.9931    0.5276    0.0000 C   0  0
   -0.4552   -0.8483    0.0000 C   0  0  1  0  0  0
   -0.2276   -1.5690    0.0000 C   0  0  1  0  0  0
    0.9655   -2.1724    0.0000 O   0  0
   -0.9931    1.2862    0.0000 N   0  0
   -0.3448    2.4103    0.0000 O   0  0
   -1.1690   -0.6138    0.0000 C   0  0
   -0.6724   -2.1724    0.0000 O   0  0
   -1.7276   -1.1138    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C04583

> <Synonyms>
6-Hydroxyl-1,6-dihydropurine ribonucleoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyl-1,6-dihydropurine ribonucleoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(O)NC=Nc23

> <MMDid>
3071

> <Molecular_Formula>
C10H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.096421

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.5659  -16.8471    0.0000 C   0  0
   17.3608  -17.5459    0.0000 C   0  0
   18.5659  -15.4498    0.0000 C   0  0
   19.7902  -17.5459    0.0000 C   0  0
   17.3608  -18.9497    0.0000 C   0  0
   16.1557  -16.8471    0.0000 N   0  0
   19.7710  -14.7575    0.0000 O   0  0
   17.3545  -14.7639    0.0000 O   0  0
   19.7902  -18.9497    0.0000 C   0  0
   18.5659  -19.6676    0.0000 C   0  0
   16.1493  -19.6420    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  9 10  2  0
M  END
> <Source_Id>
C04584

> <Synonyms>
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate

> <Canonical_Smiles>
OC(=O)C1=CC=CC(=O)C1=N

> <MMDid>
3072

> <Molecular_Formula>
C7H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.026944

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   18.5973  -16.8661    0.0000 C   0  0  2  0  0  0
   17.3879  -17.5674    0.0000 C   0  0  2  0  0  0
   19.8134  -17.5674    0.0000 C   0  0
   18.5973  -15.4701    0.0000 C   0  0
   16.1784  -16.8661    0.0000 C   0  0
   17.3879  -18.9699    0.0000 O   0  0
   19.8068  -18.9699    0.0000 O   0  0
   21.0227  -16.8661    0.0000 O   0  0
   16.1784  -15.4701    0.0000 O   0  0
   14.9688  -17.5739    0.0000 O   0  0
   21.0164  -19.6712    0.0000 C   0  0
   17.3943  -14.7753    0.0000 C   0  0
   21.0099  -21.0737    0.0000 C   0  0
   17.3308  -13.3727    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C04586

> <Synonyms>
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate

> <Canonical_Smiles>
CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC

> <MMDid>
3073

> <Molecular_Formula>
C9H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.099775

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   18.5973  -16.8661    0.0000 C   0  0  1  0  0  0
   17.3879  -17.5674    0.0000 C   0  0  2  0  0  0
   19.8134  -17.5674    0.0000 C   0  0
   18.5973  -15.4701    0.0000 C   0  0
   16.1784  -16.8661    0.0000 C   0  0
   17.3879  -18.9699    0.0000 O   0  0
   19.8068  -18.9699    0.0000 O   0  0
   21.0227  -16.8661    0.0000 O   0  0
   16.1784  -15.4701    0.0000 O   0  0
   14.9688  -17.5739    0.0000 O   0  0
   21.0164  -19.6712    0.0000 C   0  0
   17.3943  -14.7753    0.0000 C   0  0
   21.0099  -21.0737    0.0000 C   0  0
   17.3308  -13.3727    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C04587

> <Synonyms>
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate

> <Canonical_Smiles>
CCOC(=O)[C@@H](C)[C@@H](O)C(=O)OCC

> <MMDid>
3074

> <Molecular_Formula>
C9H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.099775

$$$$

  SciTegic01210910582D

 47 49  0  0  1  0            999 V2000
   22.6123  -26.6608    0.0000 C   0  0  2  0  0  0
   22.6123  -28.0093    0.0000 C   0  0  1  0  0  0
   21.4317  -25.9835    0.0000 O   0  0
   23.7806  -25.9835    0.0000 O   0  0
   21.4317  -28.6867    0.0000 C   0  0  2  0  0  0
   24.2839  -28.8172    0.0000 N   0  0
   20.2571  -26.6608    0.0000 C   0  0  1  0  0  0
   25.1415  -25.9897    0.0000 P   0  0
   20.2571  -28.0093    0.0000 C   0  0  2  0  0  0
   21.4317  -30.0414    0.0000 O   0  0
   24.3027  -30.4701    0.0000 C   0  0
   19.1572  -25.8716    0.0000 C   0  0
   26.4901  -25.9897    0.0000 O   0  0
   25.1415  -24.6413    0.0000 O   0  0
   25.1415  -27.3445    0.0000 O   0  0
   18.9336  -28.6619    0.0000 O   0  0
   23.1280  -31.1351    0.0000 C   0  0
   25.4771  -31.1475    0.0000 O   0  0
   19.1509  -24.2746    0.0000 O   0  0
   27.8447  -25.9897    0.0000 P   0  0
   17.5788  -28.6555    0.0000 S   0  0
   17.7963  -24.2685    0.0000 S   0  0
   29.1994  -25.9960    0.0000 O   0  0
   27.8447  -24.6413    0.0000 O   0  0
   27.8384  -27.3445    0.0000 O   0  0
   17.5788  -27.3072    0.0000 O   0  0
   16.2241  -28.6555    0.0000 O   0  0
   17.5726  -30.0104    0.0000 O   0  0
   17.7963  -22.9199    0.0000 O   0  0
   16.4478  -24.2685    0.0000 O   0  0
   17.7902  -25.6231    0.0000 O   0  0
   29.4852  -27.3133    0.0000 C   0  0
   30.7715  -27.7235    0.0000 C   0  0  1  0  0  0
   31.8528  -26.9468    0.0000 O   0  0
   31.2066  -29.0160    0.0000 C   0  0  2  0  0  0
   32.9589  -27.7545    0.0000 C   0  0  2  0  0  0
   32.5612  -29.0160    0.0000 C   0  0  2  0  0  0
   30.4174  -30.1160    0.0000 O   0  0
   34.0153  -25.5546    0.0000 N   0  0
   33.3567  -30.1097    0.0000 O   0  0
   32.8533  -24.8587    0.0000 C   0  0
   35.2085  -24.8587    0.0000 C   0  0
   32.8533  -23.4916    0.0000 N   0  0
   31.6789  -25.5236    0.0000 O   0  0
   35.2085  -23.4916    0.0000 C   0  0
   34.0217  -22.8143    0.0000 C   0  0
   34.0153  -21.4595    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  1
 11 17  1  0
 11 18  2  0
 12 19  1  0
 13 20  1  0
 16 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 21 28  2  0
 22 29  1  0
 22 30  2  0
 22 31  2  0
 23 32  1  0
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  1
 37 40  1  6
 39 41  1  0
 39 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  2  0
 43 46  1  0
 46 47  2  0
  7  9  1  0
 36 37  1  0
 45 46  1  0
M  END
> <Source_Id>
C04589

> <Synonyms>
UDP-N-acetyl-D-galactosamine 4,6-bissulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine 4,6-bissulfate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
3075

> <Molecular_Formula>
C17H27N3O23P2S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.995208

$$$$

  SciTegic01210910582D

 30 29  0  0  0  0            999 V2000
    3.3552    3.1655    0.0000 P   0  0
    3.3586    2.4138    0.0000 O   0  0
    2.6069    3.1621    0.0000 O   0  0
    3.3552    3.9138    0.0000 O   0  0
    4.1034    3.1655    0.0000 O   0  0
    3.3586    1.6655    0.0000 C   0  0
    2.7103    1.2897    0.0000 C   0  0
    2.7103    0.5414    0.0000 C   0  0
    2.0621    1.6655    0.0000 O   0  0
    2.0621    0.1655    0.0000 O   0  0
    1.4103    0.5414    0.0000 C   0  0
    0.7621    0.1655    0.0000 C   0  0
    0.1103    0.5414    0.0000 C   0  0
   -0.5379    0.1655    0.0000 C   0  0
    0.1103    1.2897    0.0000 C   0  0
   -1.1862    0.5414    0.0000 C   0  0
   -1.8379    0.1655    0.0000 C   0  0
   -2.4862    0.5414    0.0000 C   0  0
   -3.1310    0.1724    0.0000 C   0  0
   -2.4862    1.2897    0.0000 C   0  0
   -3.1345   -0.6207    0.0000 C   0  0
   -2.5828   -1.0103    0.0000 C   0  0
   -2.5759   -1.7621    0.0000 C   0  0
   -1.9241   -2.1310    0.0000 C   0  0
   -3.2241   -2.1414    0.0000 C   0  0
   -1.9172   -2.8828    0.0000 C   0  0
   -1.2655   -3.2517    0.0000 C   0  0
   -1.2621   -4.0000    0.0000 C   0  0
   -0.6069   -4.3724    0.0000 C   0  0
   -1.9069   -4.3793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
M  END
> <Source_Id>
C04590

> <Synonyms>
sn-3-O-(Geranylgeranyl)glycerol 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sn-3-O-(Geranylgeranyl)glycerol 1-phosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\COCC(O)COP(=O)(O)O)\C)\C)\C)C

> <MMDid>
3076

> <Molecular_Formula>
C23H41O6P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.264077

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
    0.3655    0.2138    0.0000 C   0  0  2  0  0  0
    0.3655   -0.5448    0.0000 C   0  0
   -0.2931    0.5862    0.0000 C   0  0  2  0  0  0
    1.0138    0.5897    0.0000 O   0  0
   -0.2931   -0.9276    0.0000 C   0  0
    1.0172   -0.9207    0.0000 C   0  0
   -0.9414    0.2138    0.0000 C   0  0
   -0.2931    1.3379    0.0000 O   0  0
   -0.9414   -0.5448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C04592

> <Synonyms>
Toluene-cis-dihydrodiol
 (1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Toluene-cis-dihydrodiol

> <Canonical_Smiles>
CC1=CC=C[C@H](O)[C@@H]1O

> <MMDid>
3077

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   17.5000  -17.5716    0.0000 C   0  0  2  0  0  0
   16.0655  -16.9282    0.0000 C   0  0  1  0  0  0
   18.7093  -16.8767    0.0000 C   0  0
   17.5000  -19.1838    0.0000 C   0  0
   16.0655  -15.6725    0.0000 C   0  0
   14.7798  -17.4894    0.0000 C   0  0
   16.0784  -18.2983    0.0000 O   0  0
   19.9250  -17.5716    0.0000 C   0  0
   16.3543  -19.8085    0.0000 O   0  0
   18.7157  -19.8785    0.0000 O   0  0
   17.3713  -14.9777    0.0000 O   0  0
   14.8498  -14.9777    0.0000 O   0  0
   19.9508  -18.8950    0.0000 O   0  0
   21.1344  -16.8704    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  8 13  1  0
  8 14  2  0
M  END
> <Source_Id>
C04593

> <Synonyms>
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate
 Methylisocitrate
 Methylisocitric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate

> <Canonical_Smiles>
C[C@@](O)([C@H](CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
3078

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   13.2074  -15.4885    0.0000 C   0  0
   14.4204  -16.1815    0.0000 C   0  0  2  0  0  0
   14.4204  -14.7826    0.0000 O   0  0
   12.0011  -16.1815    0.0000 C   0  0
   15.7231  -15.5078    0.0000 C   0  0
   12.0011  -17.5806    0.0000 C   0  0
   16.8974  -16.2585    0.0000 C   0  0
   13.2074  -18.2800    0.0000 C   0  0
   18.1359  -15.6169    0.0000 C   0  0
   14.4204  -17.5806    0.0000 C   0  0
   19.3102  -16.3741    0.0000 C   0  0
   15.6267  -18.2800    0.0000 C   0  0
   20.5489  -15.7259    0.0000 C   0  0
   16.8332  -17.5806    0.0000 C   0  0
   18.0460  -18.2800    0.0000 C   0  0
   19.2525  -17.5806    0.0000 C   0  0
   20.4590  -18.2800    0.0000 C   0  0
   21.6718  -17.5806    0.0000 C   0  0
   22.8783  -18.2800    0.0000 C   0  0
   22.8783  -19.6726    0.0000 O   0  0
   24.0911  -17.5806    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  2  3  1  1
M  END
> <Source_Id>
C04594

> <Synonyms>
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid
 (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate
 13(S)-EOD

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid

> <Canonical_Smiles>
CCCCC[C@H]1O/C/1=C/C=C\CCCCCCCC(=O)O

> <MMDid>
3079

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0000    0.5517    0.0000 C   0  0
    0.7172    0.1379    0.0000 C   0  0
   -0.7207    0.1379    0.0000 C   0  0
    0.0000    1.3793    0.0000 C   0  0
    0.7172   -0.6897    0.0000 C   0  0
    1.4379    0.5517    0.0000 C   0  0
   -0.7207   -0.6897    0.0000 C   0  0
   -1.4345    0.5517    0.0000 C   0  0
    0.7172    1.7966    0.0000 Cl  0  0
   -0.7172    1.7966    0.0000 Cl  0  0
    1.4379   -1.1069    0.0000 C   0  0
    2.1552    0.1379    0.0000 C   0  0
   -1.4345   -1.1069    0.0000 C   0  0
   -2.1552    0.1379    0.0000 C   0  0
    2.1552   -0.6897    0.0000 C   0  0
   -2.1552   -0.6897    0.0000 C   0  0
    2.8724   -1.1069    0.0000 Cl  0  0
   -2.8690   -1.1069    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
 11 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 12 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C04596

> <Synonyms>
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene
 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene
 DDE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene

> <Canonical_Smiles>
ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl

> <MMDid>
3080

> <Molecular_Formula>
C14H8Cl4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.93801084

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   -0.4966    0.9828    0.0000 C   0  0
   -0.4966    0.2310    0.0000 C   0  0
    0.1552    1.3586    0.0000 C   0  0
   -1.1414    1.3552    0.0000 C   0  0
    0.1552   -0.1448    0.0000 C   0  0
   -1.1448   -0.1448    0.0000 C   0  0
    0.1586    2.1069    0.0000 C   0  0
   -1.1448    2.1034    0.0000 C   0  0
    0.1586   -0.9103    0.0000 C   0  0
    0.8034    0.2310    0.0000 O   0  0
   -1.7966    0.2310    0.0000 O   0  0
   -0.4966    2.4793    0.0000 C   0  0
    0.8103    2.4828    0.0000 O   0  0
    0.8034   -1.2828    0.0000 C   0  0
   -0.4931   -1.2862    0.0000 C   0  0
   -0.4966    3.2310    0.0000 O   0  0
    1.4586    2.1069    0.0000 C   0  0
    0.8069   -2.0345    0.0000 C   0  0
   -0.4966   -2.0379    0.0000 C   0  0
    0.1517    3.6069    0.0000 C   0  0
    0.1586   -2.4103    0.0000 C   0  0
    1.4586   -2.4069    0.0000 O   0  0
    0.1586   -3.1586    0.0000 O   0  0
    1.4621   -3.1552    0.0000 C   0  0
   -0.4897   -3.5379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  9 14  2  0
  9 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  2  0
 18 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 12  2  0
 19 21  1  0
M  END
> <Source_Id>
C04597
12-BIS34-DIMETHOXYPHENYLPROPANE-13-

> <Synonyms>
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol
1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol

> <Canonical_Smiles>
COc1ccc(cc1OC)C(O)C(CO)c2ccc(OC)c(OC)c2

> <MMDid>
3081

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   18.0297  -17.2137    0.0000 C   0  0
   16.6421  -17.2263    0.0000 C   0  0
   18.7395  -18.4221    0.0000 C   0  0
   18.7139  -16.0051    0.0000 C   0  0
   15.9516  -18.4605    0.0000 C   0  0
   15.9260  -16.0116    0.0000 C   0  0
   20.1396  -18.4284    0.0000 C   0  0
   20.1142  -16.0560    0.0000 C   0  0
   14.5513  -18.4540    0.0000 C   0  0
   14.5259  -16.0372    0.0000 C   0  0
   20.8304  -17.1944    0.0000 N   0  0
   13.8416  -17.2456    0.0000 C   0  0
   22.2177  -17.2516    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
  8 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C04599

> <Synonyms>
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
 MPTP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine

> <Canonical_Smiles>
CN1CCC(=CC1)c2ccccc2

> <MMDid>
3082

> <Molecular_Formula>
C12H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.120449

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   17.3770  -16.8672    0.0000 C   0  0
   18.6020  -17.5663    0.0000 C   0  0
   16.1712  -17.5663    0.0000 C   0  0
   17.3770  -15.4690    0.0000 C   0  0
   18.6020  -18.9773    0.0000 C   0  0
   19.8078  -16.8608    0.0000 C   0  0
   16.1712  -18.9773    0.0000 C   0  0
   14.9590  -16.8672    0.0000 O   0  0
   18.5828  -14.7764    0.0000 O   0  0
   16.1649  -14.7829    0.0000 O   0  0
   17.3770  -19.6893    0.0000 N   0  0
   21.0136  -17.5600    0.0000 O   0  0
   19.8015  -15.6090    0.0000 O   0  0
   14.9590  -19.6636    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 11  2  0
M  END
> <Source_Id>
C04604
HMDB06955

> <Synonyms>
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate

> <Canonical_Smiles>
Cc1ncc(C(=O)O)c(C(=O)O)c1O

> <MMDid>
3083

> <Molecular_Formula>
C8H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.032424

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   21.2981  -18.6471    0.0000 C   0  0
   22.6061  -18.6471    0.0000 C   0  0
   20.1649  -19.3039    0.0000 S   0  0
   21.2981  -17.3391    0.0000 C   0  0
   22.6061  -17.3391    0.0000 C   0  0
   23.7332  -19.3039    0.0000 S   0  0
   19.0439  -18.6591    0.0000 C   0  0
   19.0378  -17.3391    0.0000 C   0  0
   24.8664  -17.3391    0.0000 C   0  0
   24.8664  -18.6471    0.0000 C   0  0
   17.9107  -19.3101    0.0000 C   0  0
   16.7716  -18.6591    0.0000 C   0  0
   15.6384  -18.0021    0.0000 C   0  0
   14.5052  -18.6591    0.0000 C   0  0
   15.6384  -16.6881    0.0000 O   0  0
   13.3660  -18.0021    0.0000 O   0  0
   16.7716  -16.0372    0.0000 C   0  0
   12.2328  -18.6591    0.0000 C   0  0
   17.9046  -16.6941    0.0000 C   0  0
   16.7957  -14.6823    0.0000 O   0  0
   11.0996  -17.9959    0.0000 C   0  0
   12.2389  -19.9669    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  2  0
  7  8  2  0
  9 10  2  0
M  END
> <Source_Id>
C04606
5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP

> <Synonyms>
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene
5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene

> <Canonical_Smiles>
CC(=O)OCC(OC(=O)C)C#Cc1ccc(s1)c2cccs2

> <MMDid>
3084

> <Molecular_Formula>
C16H14O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.033352

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   19.5895  -47.5358    0.0000 O   0  0
   18.9413  -47.9116    0.0000 C   0  0  2  0  0  0
   18.2826  -47.5358    0.0000 O   0  0
   18.9413  -48.6703    0.0000 C   0  0  1  0  0  0
   17.6344  -47.9116    0.0000 C   0  0  1  0  0  0
   18.2826  -49.0531    0.0000 C   0  0  2  0  0  0
   19.5895  -49.0427    0.0000 O   0  0
   17.6344  -48.6703    0.0000 C   0  0  2  0  0  0
   16.9826  -47.5358    0.0000 C   0  0
   18.2826  -49.8048    0.0000 O   0  0
   16.9826  -49.0427    0.0000 O   0  0
   16.3311  -47.9123    0.0000 O   0  0
   21.5523  -47.9112    0.0000 C   0  0
   21.5523  -48.6698    0.0000 C   0  0
   22.2143  -47.5319    0.0000 O   0  0
   20.8971  -47.5284    0.0000 C   0  0
   22.2109  -49.0560    0.0000 C   0  0
   20.8971  -49.0457    0.0000 C   0  0
   22.8799  -47.9078    0.0000 C   0  0
   20.2454  -47.9112    0.0000 C   0  0
   22.8730  -48.6767    0.0000 C   0  0
   22.2074  -49.8078    0.0000 O   0  0
   20.2454  -48.6698    0.0000 C   0  0
   20.8936  -49.7974    0.0000 O   0  0
   23.5281  -47.5353    0.0000 C   0  0
   23.5281  -46.7836    0.0000 C   0  0
   24.1730  -47.9078    0.0000 C   0  0
   24.1764  -46.4043    0.0000 C   0  0
   24.8247  -47.5353    0.0000 C   0  0
   24.8247  -46.7871    0.0000 C   0  0
   25.4764  -46.4147    0.0000 O   0  0
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 13 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  1  0
 18 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 19 21  2  0
 20 23  2  0
 29 30  2  0
 20  1  1  0
M  END
> <Source_Id>
C04608

> <Synonyms>
Apigenin 7-O-beta-D-glucoside
 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone
 Apigenin 7-O-glucoside
 Apigetrin
 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1- benzopyran-4-one
 Cosmetin
 Cosmosiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigenin 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3085

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    8.3044   -7.2540    0.0000 C   0  0  1  0  0  0
    9.0182   -6.8436    0.0000 C   0  0  2  0  0  0
    8.3044   -8.0781    0.0000 O   0  0
    7.5906   -6.8471    0.0000 C   0  0  2  0  0  0
    9.0182   -6.0195    0.0000 C   0  0  1  0  0  0
    9.7320   -7.2540    0.0000 N   0  0
    7.5906   -8.4954    0.0000 C   0  0  2  0  0  0
    7.5872   -6.0195    0.0000 C   0  0  2  0  0  0
    6.8768   -7.2609    0.0000 O   0  0
    8.3010   -5.6057    0.0000 O   0  0
    9.7320   -5.6023    0.0000 O   0  0
    9.7320   -8.0816    0.0000 C   0  0
    6.8665   -8.0781    0.0000 O   0  0
    7.5906   -9.3230    0.0000 C   0  0  1  0  0  0
    6.8734   -5.6092    0.0000 C   0  0
   10.4458   -8.4919    0.0000 C   0  0
    9.0182   -8.4919    0.0000 O   0  0
    6.1561   -8.4954    0.0000 C   0  0  1  0  0  0
    6.8665   -9.7368    0.0000 C   0  0  2  0  0  0
    8.3044   -9.7368    0.0000 O   0  0
    6.1596   -6.0230    0.0000 O   0  0
    6.1561   -9.3230    0.0000 C   0  0  1  0  0  0
    5.4424   -8.0781    0.0000 C   0  0
    6.8734  -10.5643    0.0000 O   0  0
    5.4424   -9.7368    0.0000 O   0  0
    4.8079   -8.6161    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  1
 22 25  1  1
 23 26  1  0
  8 10  1  0
 19 22  1  0
M  END
> <Source_Id>
C04610

> <Synonyms>
D-Galactosyl-3-N-acetyl-beta-D-galactosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactosyl-3-N-acetyl-beta-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
3086

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   11.4485  -14.5758    0.0000 C   0  0
   13.8380  -14.5758    0.0000 C   0  0
   11.4485  -13.2024    0.0000 C   0  0
   10.2507  -15.2782    0.0000 C   0  0
   13.8318  -13.2024    0.0000 C   0  0
   15.0171  -15.2531    0.0000 C   0  0
   12.6402  -12.5062    0.0000 N   0  0
   10.2507  -12.5187    0.0000 C   0  0
    9.0654  -14.5758    0.0000 C   0  0
   16.1962  -14.5696    0.0000 C   0  0
    9.0654  -13.2024    0.0000 C   0  0
   17.3815  -15.2407    0.0000 O   0  0
   16.1898  -13.2024    0.0000 O   0  0
   18.5606  -15.9180    0.0000 C   0  0  1  0  0  0
   19.7459  -15.2407    0.0000 C   0  0  2  0  0  0
   18.5606  -17.2977    0.0000 C   0  0  2  0  0  0
   20.9437  -15.9180    0.0000 C   0  0  2  0  0  0
   19.7395  -13.8734    0.0000 O   0  0
   19.7459  -17.9937    0.0000 C   0  0  1  0  0  0
   17.3815  -17.9750    0.0000 O   0  0
   20.9437  -17.2977    0.0000 C   0  0  1  0  0  0
   22.2168  -15.3849    0.0000 O   0  0
   19.7395  -19.3611    0.0000 O   0  0
   22.1228  -17.9750    0.0000 O   0  0
   23.3896  -18.6021    0.0000 C   0  0  2  0  0  0
   23.3896  -19.9631    0.0000 C   0  0  1  0  0  0
   24.5812  -17.9248    0.0000 O   0  0
   24.5812  -20.6529    0.0000 C   0  0  2  0  0  0
   22.2043  -20.6529    0.0000 O   0  0
   25.7603  -18.6021    0.0000 C   0  0
   25.7603  -19.9631    0.0000 C   0  0  2  0  0  0
   24.5812  -22.0139    0.0000 O   0  0
   26.9456  -20.6468    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  1
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  1
 19 23  1  1
 21 24  1  6
 25 24  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  1
 27 30  1  0
 28 31  1  0
 28 32  1  6
 31 33  1  6
  5  7  1  0
  9 11  1  0
 19 21  1  0
 30 31  1  0
M  END
> <Source_Id>
C04611

> <Synonyms>
Indol-3-ylacetyl-myo-inositol L-arabinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indol-3-ylacetyl-myo-inositol L-arabinoside

> <Canonical_Smiles>
O[C@H]1CO[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
3087

> <Molecular_Formula>
C21H27NO11

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.158414

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
    3.2103   -0.5138    0.0000 C   0  0  2  0  0  0
    3.8414    0.8000    0.0000 N   0  0
    2.5483   -0.0310    0.0000 O   0  0
    2.9724   -1.2655    0.0000 C   0  0  1  0  0  0
    3.1448    1.2138    0.0000 C   0  0
    4.5517    1.2138    0.0000 C   0  0
    1.9035   -0.5000    0.0000 C   0  0  1  0  0  0
    2.1621   -1.2655    0.0000 C   0  0  1  0  0  0
    3.4448   -1.9207    0.0000 O   0  0
    3.1448    2.0310    0.0000 N   0  0
    2.4448    0.8138    0.0000 O   0  0
    4.5517    2.0310    0.0000 C   0  0
    1.1345   -0.2517    0.0000 C   0  0
    1.6897   -1.9241    0.0000 O   0  0
    3.8448    2.4379    0.0000 C   0  0
    0.9655    0.5345    0.0000 O   0  0
    3.8414    3.2379    0.0000 O   0  0
    0.1552    0.5379    0.0000 P   0  0
   -0.6552    0.5379    0.0000 O   0  0
    0.1552    1.3448    0.0000 O   0  0
    0.1517   -0.2690    0.0000 O   0  0
   -1.4586    0.5379    0.0000 P   0  0
   -2.2690    0.5379    0.0000 O   0  0
   -1.4586    1.3448    0.0000 O   0  0
   -1.4586   -0.2690    0.0000 O   0  0
   -2.9655    0.1379    0.0000 C   0  0  1  0  0  0
   -2.9655   -0.6793    0.0000 C   0  0  1  0  0  0
   -3.6759    0.5379    0.0000 O   0  0
   -3.6759   -1.0931    0.0000 C   0  0  2  0  0  0
   -2.2897   -1.1759    0.0000 N   0  0
   -4.3759    0.1379    0.0000 C   0  0  1  0  0  0
   -4.3759   -0.6793    0.0000 C   0  0
   -3.6793   -1.9035    0.0000 O   0  0
   -1.7069   -1.7621    0.0000 C   0  0
   -5.0759    0.5379    0.0000 C   0  0
   -5.0793   -1.0828    0.0000 O   0  0
   -1.7103   -2.5862    0.0000 C   0  0
   -0.9897   -1.3414    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  2  0
 34 37  1  0
 34 38  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C04613

> <Synonyms>
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(=O)C)[C@@H](O)C1=O

> <MMDid>
3088

> <Molecular_Formula>
C17H25N3O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.071011

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   -0.0111   -1.2164    0.0000 C   0  0  2  0  0  0
   -0.0111   -2.0151    0.0000 C   0  0  1  0  0  0
    0.6819   -0.8216    0.0000 O   0  0
   -0.7310   -0.8216    0.0000 O   0  0
   -0.7310   -2.4065    0.0000 C   0  0  2  0  0  0
    0.6819   -2.4065    0.0000 N   0  0
    1.3977   -0.4302    0.0000 C   0  0  2  0  0  0
   -1.4392   -1.2164    0.0000 C   0  0  1  0  0  0
   -1.4392   -2.0151    0.0000 C   0  0  1  0  0  0
   -0.6681   -3.3047    0.0000 O   0  0
    0.6819   -3.2044    0.0000 C   0  0
    1.3977    0.3678    0.0000 C   0  0  2  0  0  0
    2.1059   -0.8216    0.0000 C   0  0  1  0  0  0
   -2.0589   -0.8436    0.0000 C   0  0
   -2.1474   -2.4065    0.0000 O   0  0
    0.0103   -4.1470    0.0000 C   0  0
    1.3866   -3.6077    0.0000 O   0  0
    2.1059    0.7751    0.0000 O   0  0
    0.6819    0.7751    0.0000 C   0  0
    2.8217   -0.4302    0.0000 C   0  0  2  0  0  0
    2.1169   -1.7122    0.0000 O   0  0
   -2.0956   -0.0457    0.0000 O   0  0
   -2.8633   -2.8020    0.0000 C   0  0  1  0  0  0
    2.8217    0.3678    0.0000 C   0  0  2  0  0  0
    0.6819    1.5579    0.0000 O   0  0
    3.5223   -0.8216    0.0000 N   0  0
   -3.5714   -2.3988    0.0000 O   0  0
   -2.8633   -3.5966    0.0000 C   0  0  2  0  0  0
    3.5223    0.7751    0.0000 O   0  0
    3.5147   -1.6195    0.0000 C   0  0
   -4.2831   -2.8020    0.0000 C   0  0  1  0  0  0
   -3.5714   -3.9921    0.0000 C   0  0  2  0  0  0
   -2.0513   -3.9727    0.0000 O   0  0
    4.3342    0.7751    0.0000 P   0  0
    2.6585   -2.6872    0.0000 C   0  0
    4.2194   -2.0151    0.0000 O   0  0
   -4.2831   -3.5966    0.0000 C   0  0  2  0  0  0
   -4.9691   -2.3919    0.0000 C   0  0
   -3.5527   -4.9969    0.0000 O   0  0
    5.1613    0.7751    0.0000 O   0  0
    4.3418    1.5655    0.0000 O   0  0
    4.3418   -0.0236    0.0000 O   0  0
   -4.9954   -3.9845    0.0000 O   0  0
   -5.0030   -1.6085    0.0000 O   0  0
    6.0107    0.7855    0.0000 P   0  0
    6.8378    0.7855    0.0000 O   0  0
    6.0182    1.5842    0.0000 O   0  0
    6.0182   -0.0125    0.0000 O   0  0
    7.5460    1.1810    0.0000 C   0  0
    8.2542    0.7855    0.0000 C   0  0
    8.9547    1.1887    0.0000 C   0  0
    9.6664    0.7931    0.0000 C   0  0
    8.9582    1.9790    0.0000 C   0  0
   10.5156    1.1921    0.0000 C   0  0
   11.2238    0.7931    0.0000 C   0  0
   11.9362    1.1921    0.0000 C   0  0
   12.6520    0.7931    0.0000 C   0  0
   11.9439    1.9866    0.0000 C   0  0
   13.5414    1.1921    0.0000 C   0  0
   14.2613    0.7931    0.0000 C   0  0
   14.9695    1.1921    0.0000 C   0  0
   15.6853    0.7931    0.0000 C   0  0
   14.9772    1.9866    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  6
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  1
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  1  0
 34 42  2  0
 37 43  1  6
 38 44  1  0
 40 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  54  55  56  57  58
M  SBL   1  2  53  58
M  SDI   1  4   10.0300    0.5500   10.0300    1.4300
M  SDI   1  4   13.0500    1.4300   13.0500    0.5500
M  END
> <Source_Id>
C04615

> <Synonyms>
alpha-D-Mannosylchitobiosyldiphosphodolichol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Mannosylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3089

> <Molecular_Formula>
C37H66N2O22P2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.358252

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   12.1583   -6.2703    0.0000 C   0  0  2  0  0  0
   12.8733   -6.6836    0.0000 C   0  0  1  0  0  0
   11.4475   -6.6836    0.0000 C   0  0
   12.1583   -5.4470    0.0000 C   0  0
   12.8733   -7.5103    0.0000 C   0  0
   13.5917   -6.2703    0.0000 O   0  0
   10.7292   -6.2703    0.0000 C   0  0
   12.8767   -5.0371    0.0000 O   0  0
   11.4441   -5.0371    0.0000 O   0  0
   12.1583   -7.9203    0.0000 O   0  0
   13.5917   -7.9203    0.0000 O   0  0
   10.7326   -5.4470    0.0000 O   0  0
   10.0142   -6.6871    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  2  0
M  END
> <Source_Id>
C04617

> <Synonyms>
(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate
 D-erythro-Isocitric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate

> <Canonical_Smiles>
O[C@@H]([C@H](CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
3090

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   30.5714  -20.8958    0.0000 C   0  0
   29.3607  -20.1966    0.0000 C   0  0
   28.1582  -20.8908    0.0000 C   0  0
   27.0396  -20.0589    0.0000 O   0  0
   25.9073  -20.8691    0.0000 C   0  0
   26.3279  -22.1965    0.0000 C   0  0
   27.7203  -22.2065    0.0000 C   0  0
   24.6796  -20.1603    0.0000 N   0  3
   23.5217  -21.2191    0.0000 O   0  5
   24.6801  -18.7695    0.0000 O   0  0
   31.7826  -20.1968    0.0000 C   0  0
   30.5707  -22.3299    0.0000 C   0  0
   33.0072  -20.9037    0.0000 N   0  0
   31.7826  -18.8300    0.0000 O   0  0
   29.4504  -23.1432    0.0000 C   0  0
   29.8777  -24.4601    0.0000 C   0  0
   31.2622  -24.4606    0.0000 C   0  0
   31.6905  -23.1441    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  1  0
M  CHG  2   8   1   9  -1
M  END
> <Source_Id>
C04621

> <Synonyms>
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide

> <Canonical_Smiles>
NC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\c2occc2

> <MMDid>
3091

> <Molecular_Formula>
C11H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.043323

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   13.9300  -13.3700    0.0000 C   0  0
   12.7400  -14.0000    0.0000 C   0  0
   11.6200  -13.2300    0.0000 O   0  0
   10.5000  -14.0000    0.0000 C   0  0
   10.9200  -15.3300    0.0000 C   0  0
   12.3200  -15.3300    0.0000 C   0  0
    9.3100  -13.3000    0.0000 N   0  3
    8.0500  -14.0000    0.0000 O   0  5
    9.3100  -11.9000    0.0000 O   0  0
   13.9441  -11.9701    0.0000 C   0  0
   15.1528  -11.2883    0.0000 C   0  0
   12.7284  -11.2516    0.0000 C   0  0
   11.5100  -11.9387    0.0000 O   0  0
   12.7425   -9.8700    0.0000 N   0  0
   15.1528   -9.8883    0.0000 O   0  0
   16.4843  -11.7210    0.0000 C   0  0
   17.3072  -10.5883    0.0000 C   0  0
   16.4843   -9.4557    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  2  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 15 18  1  0
M  CHG  2   7   1   8  -1
M  END
> <Source_Id>
C04622

> <Synonyms>
(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide

> <Canonical_Smiles>
NC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\c2occc2

> <MMDid>
3092

> <Molecular_Formula>
C11H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.043323

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   19.1987  -15.8483    0.0000 C   0  0
   17.9849  -15.1546    0.0000 C   0  0
   19.1987  -17.3126    0.0000 C   0  0
   20.4061  -15.1546    0.0000 C   0  0
   17.9849  -13.7546    0.0000 C   0  0
   16.7839  -15.8483    0.0000 C   0  0
   17.9784  -17.9933    0.0000 C   0  0
   20.3867  -18.0190    0.0000 C   0  0
   21.6133  -15.8483    0.0000 Cl  0  0
   20.4061  -13.7546    0.0000 Cl  0  0
   21.6004  -14.4418    0.0000 Cl  0  0
   16.7775  -13.0482    0.0000 C   0  0
   15.5701  -15.1546    0.0000 C   0  0
   17.9464  -19.3932    0.0000 C   0  0
   20.3804  -19.4189    0.0000 C   0  0
   15.5701  -13.7546    0.0000 C   0  0
   19.1601  -20.0997    0.0000 C   0  0
   14.3564  -13.0611    0.0000 Cl  0  0
   19.1473  -21.4996    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 12 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 13 16  2  0
 15 17  2  0
M  END
> <Source_Id>
C04623
D07367

> <Synonyms>
1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane
 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane
 DDT
Clofenotane (INN)
 Chlorophenothane

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane

> <Canonical_Smiles>
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl

> <MMDid>
3093

> <Molecular_Formula>
C14H9Cl5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.91468855

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.9770  -17.6882    0.0000 C   0  0
   19.1183  -18.3499    0.0000 C   0  0
   17.9770  -16.3649    0.0000 C   0  0
   16.8358  -18.3499    0.0000 O   0  0
   17.9770  -19.2855    0.0000 Cl  0  0
   20.2655  -17.6882    0.0000 C   0  0
   15.6947  -16.3649    0.0000 C   0  0
   15.6947  -17.6882    0.0000 C   0  0
   21.4067  -18.3499    0.0000 O   0  0
   20.3295  -16.3649    0.0000 O   0  0
   14.7660  -15.4362    0.0000 Cl  0  0
   14.5535  -18.3437    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  7  8  1  0
M  END
> <Source_Id>
C04625
24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC

> <Synonyms>
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate
 3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate
2,4-dichloro-2,5-dihydro-5-oxofuran-2-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate

> <Canonical_Smiles>
OC(=O)CC1(Cl)OC(=O)C(=C1)Cl

> <MMDid>
3094

> <Molecular_Formula>
C6H4Cl2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.94866542

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   14.9861  -17.9906    0.0000 C   0  0  2  0  0  0
   13.7662  -17.2678    0.0000 C   0  0  2  0  0  0
   15.0377  -19.3587    0.0000 N   0  0
   16.2767  -17.4484    0.0000 C   0  0
   13.7995  -15.7907    0.0000 O   0  0
   12.4690  -17.8293    0.0000 C   0  0
   15.0506  -20.7656    0.0000 C   0  0
   17.4708  -18.1841    0.0000 O   0  0
   16.3413  -16.1125    0.0000 O   0  0
   13.7995  -14.3839    0.0000 P   0  0
   16.2703  -21.4562    0.0000 C   0  0
   13.8373  -21.4754    0.0000 O   0  0
   13.7995  -12.9834    0.0000 O   0  0
   15.2000  -14.3775    0.0000 O   0  0
   12.3926  -14.3204    0.0000 O   0  0
   17.4771  -20.7463    0.0000 C   0  0
   18.7034  -21.4367    0.0000 C   0  0
   19.9102  -20.7268    0.0000 C   0  0
   21.1299  -21.4238    0.0000 C   0  0
   22.3432  -20.7139    0.0000 C   0  0
   23.5629  -21.4045    0.0000 S   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C04628

> <Synonyms>
N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate
 N-(7-Mercaptoheptanoyl)threonine O3-phosphate
 Coenzyme B
 HTP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate

> <Canonical_Smiles>
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O

> <MMDid>
3095

> <Molecular_Formula>
C11H22NO7PS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.085462

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
   31.6415  -27.7640    0.0000 C   0  0  2  0  0  0
   32.6984  -25.5630    0.0000 N   0  0
   30.5347  -26.9557    0.0000 O   0  0
   31.2436  -29.0261    0.0000 C   0  0  1  0  0  0
   31.5358  -24.8667    0.0000 C   0  0
   33.8922  -24.8667    0.0000 C   0  0
   29.4529  -27.7391    0.0000 C   0  0  1  0  0  0
   29.8882  -29.0261    0.0000 C   0  0  1  0  0  0
   32.0394  -30.0502    0.0000 O   0  0
   31.5358  -23.4987    0.0000 N   0  0
   30.3607  -25.5381    0.0000 O   0  0
   33.8922  -23.4987    0.0000 C   0  0
   28.1659  -27.3288    0.0000 C   0  0
   29.0986  -30.0564    0.0000 O   0  0
   32.7047  -22.8211    0.0000 C   0  0
   27.8800  -26.0044    0.0000 O   0  0
   32.7047  -21.4719    0.0000 O   0  0
   26.5246  -26.0044    0.0000 P   0  0
   25.1692  -26.0044    0.0000 O   0  0
   26.5246  -24.6491    0.0000 O   0  0
   26.5183  -27.3536    0.0000 O   0  0
   23.8200  -26.0044    0.0000 P   0  0
   22.4647  -25.9982    0.0000 O   0  0
   23.8200  -24.6491    0.0000 O   0  0
   23.8200  -27.3536    0.0000 O   0  0
   21.1341  -26.7317    0.0000 C   0  0  1  0  0  0
   21.1341  -28.0997    0.0000 C   0  0  1  0  0  0
   19.9465  -26.0541    0.0000 O   0  0
   19.9465  -28.7897    0.0000 C   0  0  2  0  0  0
   22.8004  -28.9825    0.0000 N   0  0
   18.7776  -26.7317    0.0000 C   0  0  1  0  0  0
   18.7776  -28.0997    0.0000 C   0  0  1  0  0  0
   19.9465  -30.1390    0.0000 O   0  0
   23.9053  -29.7304    0.0000 C   0  0
   17.6089  -26.0541    0.0000 C   0  0
   17.6026  -28.7649    0.0000 N   0  0
   23.9238  -31.1665    0.0000 C   0  0
   25.0743  -28.9888    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C04630

> <Synonyms>
UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1N

> <MMDid>
3096

> <Molecular_Formula>
C17H28N4O15P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.102645

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   21.1624  -25.8942    0.0000 C   0  0  2  0  0  0
   21.1624  -27.2705    0.0000 C   0  0  1  0  0  0
   19.9676  -25.2186    0.0000 O   0  0
   22.3386  -25.2124    0.0000 O   0  0
   19.9676  -27.9650    0.0000 C   0  0  2  0  0  0
   22.8704  -28.1840    0.0000 N   0  0
   18.7852  -25.8942    0.0000 C   0  0  1  0  0  0
   23.7024  -25.2186    0.0000 P   0  0
   18.7852  -27.2705    0.0000 C   0  0  1  0  0  0
   19.9676  -29.3226    0.0000 O   0  0
   22.8392  -29.5853    0.0000 C   0  0
   17.6091  -25.2186    0.0000 C   0  0
   25.0600  -25.2186    0.0000 O   0  0
   23.7024  -23.8548    0.0000 O   0  0
   23.7024  -26.5762    0.0000 O   0  0
   17.6091  -27.9461    0.0000 O   0  0
   18.7852  -30.0044    0.0000 C   0  0
   21.6942  -30.2234    0.0000 C   0  0
   24.0527  -30.2172    0.0000 O   0  0
   17.6091  -23.8548    0.0000 O   0  0
   26.4238  -25.2186    0.0000 P   0  0
   18.7852  -31.3620    0.0000 C   0  0
   17.6091  -29.3226    0.0000 C   0  0
   27.7877  -25.2186    0.0000 O   0  0
   26.4238  -23.8548    0.0000 O   0  0
   26.4176  -26.5762    0.0000 O   0  0
   17.6091  -32.0376    0.0000 O   0  0
   19.9676  -32.0376    0.0000 O   0  0
   28.0755  -26.5512    0.0000 C   0  0
   29.3706  -26.9641    0.0000 C   0  0  1  0  0  0
   30.4591  -26.1758    0.0000 O   0  0
   29.8084  -28.2591    0.0000 C   0  0  2  0  0  0
   31.5727  -26.9891    0.0000 C   0  0  2  0  0  0
   31.1723  -28.2591    0.0000 C   0  0  2  0  0  0
   29.0138  -29.3663    0.0000 O   0  0
   32.6362  -24.7806    0.0000 N   0  0
   31.9729  -29.3663    0.0000 O   0  0
   31.4662  -24.0738    0.0000 C   0  0
   33.8373  -24.0738    0.0000 C   0  0
   31.4662  -22.6973    0.0000 N   0  0
   30.2839  -24.7494    0.0000 O   0  0
   33.8373  -22.6973    0.0000 C   0  0
   32.6424  -22.0217    0.0000 C   0  0
   32.6424  -20.6579    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  2  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 29  1  1
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  1
 34 37  1  6
 36 38  1  0
 36 39  1  0
 38 40  1  0
 38 41  2  0
 39 42  2  0
 40 43  1  0
 43 44  2  0
  7  9  1  0
 33 34  1  0
 42 43  1  0
M  END
> <Source_Id>
C04631

> <Synonyms>
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine
 UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine
 UDP-N-acetylglucosamine-3-O-pyruvateether
 UDP-N-acetylglucosamine enolpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(=O)O

> <MMDid>
3097

> <Molecular_Formula>
C20H29N3O19P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.087056

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   18.5889  -16.8814    0.0000 C   0  0
   17.3843  -17.5798    0.0000 C   0  0
   19.8126  -17.5798    0.0000 C   0  0
   18.6526  -15.4910    0.0000 C   0  0
   19.8506  -16.1766    0.0000 O   0  0
   17.3843  -18.9893    0.0000 C   0  0
   16.1734  -16.8814    0.0000 O   0  0
   19.8126  -18.9893    0.0000 C   0  0
   19.8635  -14.7927    0.0000 O   0  0
   17.4415  -14.7991    0.0000 O   0  0
   18.5889  -19.7004    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
  8 11  1  0
M  END
> <Source_Id>
C04634
CPD-7118

> <Synonyms>
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate
 1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate
1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate

> <Canonical_Smiles>
OC1C=CC=CC1(O)C(=O)O

> <MMDid>
3098

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 50 49  0  0  0  0            999 V2000
    2.5552    3.1483    0.0000 P   0  0
    2.5552    2.4138    0.0000 O   0  0
    1.8207    3.1448    0.0000 O   0  0
    2.5517    3.8828    0.0000 O   0  0
    3.2862    3.1483    0.0000 O   0  0
    2.5586    1.6793    0.0000 C   0  0
    1.9241    1.3138    0.0000 C   0  0
    1.2897    1.6759    0.0000 O   0  0
    1.9241    0.5793    0.0000 C   0  0
    0.6552    1.3103    0.0000 C   0  0
    1.2862    0.2138    0.0000 O   0  0
    0.0172    1.6759    0.0000 C   0  0
    0.6483   -0.1517    0.0000 C   0  0
   -0.6172    1.3069    0.0000 C   0  0
    0.6448   -0.8862    0.0000 C   0  0
   -1.2552    1.6759    0.0000 C   0  0
   -0.6172    0.5724    0.0000 C   0  0
    0.0069   -1.2483    0.0000 C   0  0
   -1.8897    1.3069    0.0000 C   0  0
    0.0034   -1.9828    0.0000 C   0  0
   -0.6241   -0.8793    0.0000 C   0  0
   -2.5241    1.6724    0.0000 C   0  0
   -0.6345   -2.3448    0.0000 C   0  0
   -3.1586    1.3069    0.0000 C   0  0
   -0.6379   -3.0793    0.0000 C   0  0
   -3.7931    1.6655    0.0000 C   0  0
   -3.1586    0.5724    0.0000 C   0  0
   -1.2759   -3.4448    0.0000 C   0  0
   -3.7966    2.4414    0.0000 C   0  0
   -1.2759   -4.1793    0.0000 C   0  0
   -1.9103   -3.0724    0.0000 C   0  0
   -3.2586    2.8207    0.0000 C   0  0
   -0.6069   -4.5724    0.0000 C   0  0
   -2.5655    2.8207    0.0000 C   0  0
   -0.0034   -4.3000    0.0000 C   0  0
   -2.2000    3.4586    0.0000 C   0  0
   -2.1414    2.1793    0.0000 C   0  0
    0.6310   -4.6655    0.0000 C   0  0
   -1.4655    3.4586    0.0000 C   0  0
    1.2655   -4.2966    0.0000 C   0  0
    0.6345   -5.4000    0.0000 C   0  0
   -1.0966    4.0931    0.0000 C   0  0
    1.9035   -4.6621    0.0000 C   0  0
   -0.3655    4.0931    0.0000 C   0  0
    2.5379   -4.2931    0.0000 C   0  0
    0.0034    4.7276    0.0000 C   0  0
    0.0034    3.4586    0.0000 C   0  0
    3.1759   -4.6586    0.0000 C   0  0
    3.8103   -4.2897    0.0000 C   0  0
    3.1759   -5.3931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  2  0
 26 29  1  0
 28 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 32 34  2  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  2  0
 36 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 42 44  2  0
 43 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  2  0
 48 49  1  0
 48 50  1  0
M  END
> <Source_Id>
C04638

> <Synonyms>
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\COCC(COP(=O)(O)O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3099

> <Molecular_Formula>
C43H73O6P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.514477

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    1.0931   -0.5483    0.0000 C   0  0  2  0  0  0
    1.4862    0.5241    0.0000 N   0  0
    0.4345   -0.0759    0.0000 O   0  0
    0.8448   -1.3172    0.0000 C   0  0  1  0  0  0
    0.7759    0.9241    0.0000 C   0  0
    2.1828    0.9241    0.0000 C   0  0
   -0.2138   -0.5483    0.0000 C   0  0  1  0  0  0
    0.0310   -1.3172    0.0000 C   0  0  1  0  0  0
    1.3172   -1.9724    0.0000 O   0  0
    0.7759    1.7414    0.0000 N   0  0
    0.0793    0.5241    0.0000 O   0  0
    2.1828    1.7414    0.0000 C   0  0
   -0.9828   -0.2931    0.0000 C   0  0
   -0.4483   -1.9724    0.0000 O   0  0
    1.4828    2.1552    0.0000 C   0  0
   -1.6897   -0.6931    0.0000 O   0  0
    1.4862    2.9655    0.0000 O   0  0
   -2.5069   -0.6931    0.0000 P   0  0
   -3.3172   -0.6897    0.0000 O   0  0
   -2.5103   -1.5103    0.0000 O   0  0
   -2.5103    0.1276    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C04639

> <Synonyms>
2,4-Dioxotetrahydropyrimidine D-ribonucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dioxotetrahydropyrimidine D-ribonucleotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2CCC(=O)NC2=O

> <MMDid>
3100

> <Molecular_Formula>
C9H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.05152

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   19.5423  -17.7706    0.0000 C   0  0  2  0  0  0
   18.4167  -16.9674    0.0000 O   0  0
   19.1123  -19.0858    0.0000 C   0  0  1  0  0  0
   20.6552  -16.2910    0.0000 N   0  0
   17.3165  -17.7706    0.0000 C   0  0  1  0  0  0
   17.7338  -19.0858    0.0000 C   0  0  1  0  0  0
   19.9217  -20.1987    0.0000 O   0  0
   21.8441  -15.6016    0.0000 C   0  0
   16.0075  -17.3406    0.0000 C   0  0
   16.9182  -20.1925    0.0000 O   0  0
   23.0329  -16.2910    0.0000 C   0  0
   21.8441  -14.2232    0.0000 N   0  0
   15.7293  -15.9937    0.0000 O   0  0
   23.0329  -17.6630    0.0000 N   0  0
   14.3444  -15.9875    0.0000 P   0  0
   21.8441  -18.3461    0.0000 C   0  0
   12.9722  -15.9875    0.0000 O   0  0
   14.3509  -14.6152    0.0000 O   0  0
   14.3382  -17.3659    0.0000 O   0  0
   20.6490  -19.0352    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  1
  6 10  1  6
  8 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  2  0
  5  6  1  0
M  END
> <Source_Id>
C04640
HMDB00999

> <Synonyms>
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine
 1-(5'-Phosphoribosyl)-N-formylglycinamidine
 5'-Phosphoribosyl-N-formylglycinamidine
 5'-Phosphoribosylformylglycinamidine
 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine
Phosphoribosylformylglycineamidine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H](NC(=N)CNC=O)O[C@@H]1COP(=O)(O)O

> <MMDid>
3101

> <Molecular_Formula>
C8H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.067504

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   16.2704  -16.5598    0.0000 C   0  0  1  0  0  0
   15.0600  -15.8690    0.0000 O   0  0
   16.2704  -17.9538    0.0000 C   0  0  1  0  0  0
   17.4616  -15.8690    0.0000 O   0  0
   13.8688  -16.5598    0.0000 C   0  0  1  0  0  0
   15.0600  -18.6573    0.0000 C   0  0  2  0  0  0
   17.4616  -18.6382    0.0000 O   0  0
   18.9762  -15.9136    0.0000 C   0  0
   13.8688  -17.9538    0.0000 C   0  0  1  0  0  0
   12.6710  -15.8690    0.0000 C   0  0
   15.0537  -20.0387    0.0000 O   0  0
   18.9762  -17.2888    0.0000 C   0  0
   18.9378  -14.5564    0.0000 C   0  0
   12.6710  -18.6382    0.0000 O   0  0
   12.6710  -14.4941    0.0000 O   0  0
   20.6364  -17.2825    0.0000 O   0  0
   20.5917  -14.5564    0.0000 O   0  0
   22.0052  -17.2761    0.0000 P   0  0
   23.3866  -17.2761    0.0000 O   0  0
   21.9988  -15.8947    0.0000 O   0  0
   22.0052  -18.6512    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  9 14  1  1
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  6  9  1  0
M  END
> <Source_Id>
C04641

> <Synonyms>
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate

> <Canonical_Smiles>
OCC(COP(=O)(O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
3102

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -0.6103   -0.2310    0.0000 C   0  0
    0.1000    0.1828    0.0000 C   0  0
   -1.3276    0.1793    0.0000 C   0  0
   -0.6103   -1.0586    0.0000 C   0  0
    0.8207   -0.2276    0.0000 C   0  0
   -2.0414   -0.2379    0.0000 C   0  0
    0.1034   -1.4690    0.0000 O   0  0
    1.5414    0.1862    0.0000 C   0  0
   -2.7552    0.1724    0.0000 O   0  0
   -2.0379   -1.0621    0.0000 O   0  0
    1.5345    1.0172    0.0000 C   0  0
    2.2586   -0.2241    0.0000 O   0  0
    0.7724    1.3345    0.0000 O   0  0
    2.2517    1.4345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
  8 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C04642

> <Synonyms>
2-Hydroxy-5-carboxymethylmuconate semialdehyde
 5-Carboxymethyl-2-hydroxymuconate semialdehyde
 5-Carboxymethyl-2-hydroxymuconic semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-5-carboxymethylmuconate semialdehyde

> <Canonical_Smiles>
OC(=O)C\C(=C\C=C(\O)/C(=O)O)\C=O

> <MMDid>
3103

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   17.3938  -18.9499    0.0000 C   0  0  1  0  0  0
   18.5960  -18.2460    0.0000 C   0  0  1  0  0  0
   16.1916  -18.2584    0.0000 C   0  0  1  0  0  0
   17.3689  -20.3513    0.0000 C   0  0
   18.5960  -16.8631    0.0000 C   0  0  1  0  0  0
   20.9941  -18.2584    0.0000 C   0  0
   15.0081  -18.9561    0.0000 C   0  0  2  0  0  0
   16.1792  -16.8756    0.0000 C   0  0
   16.2041  -21.0179    0.0000 C   0  0
   18.5400  -21.0367    0.0000 O   0  0
   19.8044  -16.1655    0.0000 C   0  0  2  0  0  0
   17.3813  -16.1717    0.0000 C   0  0  2  0  0  0
   18.6224  -15.3620    0.0000 C   0  0
   21.0005  -16.8695    0.0000 C   0  0
   15.0081  -20.3266    0.0000 C   0  0  2  0  0  0
   13.8184  -18.2772    0.0000 C   0  0
   14.9968  -17.4380    0.0000 C   0  0
   19.8044  -14.8138    0.0000 C   0  0  2  0  0  0
   16.0464  -15.4936    0.0000 O   0  0
   13.8184  -21.0179    0.0000 C   0  0
   12.6473  -18.9561    0.0000 C   0  0
   20.9817  -14.1411    0.0000 C   0  0
   18.6333  -14.1286    0.0000 C   0  0
   12.6473  -20.3266    0.0000 C   0  0  1  0  0  0
   22.1528  -14.8201    0.0000 C   0  0
   11.4700  -20.9993    0.0000 O   0  0
   23.3300  -14.1474    0.0000 C   0  0
   24.4948  -14.8326    0.0000 O   0  0
   23.3300  -12.7893    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  1
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  1
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C04643

> <Synonyms>
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
3104

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910582D

 78 84  0  0  0  0            999 V2000
   10.0815  -15.5768    0.0000 C   0  0
   10.7637  -15.9708    0.0000 C   0  0
   10.0815  -14.7889    0.0000 C   0  0  1  0  0  0
    8.7206  -15.5845    0.0000 C   0  0
   11.4424  -15.5879    0.0000 C   0  0
   10.7526  -16.6862    0.0000 C   0  0  1  0  0  0
    9.3993  -14.3949    0.0000 C   0  0
   10.7672  -14.3984    0.0000 C   0  0
   10.0849  -14.0155    0.0000 C   0  0
    8.7172  -14.7958    0.0000 C   0  0
   12.1135  -15.9819    0.0000 C   0  0  2  0  0  0
   11.4279  -14.7779    0.0000 C   0  0
   11.4348  -17.1458    0.0000 C   0  0
   10.1139  -17.1749    0.0000 O   0  0
    9.3917  -13.6250    0.0000 C   0  0
   12.1135  -16.7553    0.0000 C   0  0  2  0  0  0
   12.7846  -15.5914    0.0000 C   0  0
   12.1169  -15.2085    0.0000 C   0  0
   12.7846  -17.1492    0.0000 C   0  0
   13.4523  -15.9819    0.0000 C   0  0
   13.4523  -16.7553    0.0000 C   0  0  1  0  0  0
   14.1165  -17.1348    0.0000 O   0  0
    5.4254  -13.6258    0.0000 S   0  0
    4.7612  -13.2352    0.0000 C   0  0
    4.0970  -13.6258    0.0000 C   0  0
    3.4293  -13.2352    0.0000 N   0  0
    2.7693  -13.6258    0.0000 C   0  0
    2.1016  -13.2352    0.0000 C   0  0
    2.7693  -14.3880    0.0000 O   0  0
    1.4374  -13.6258    0.0000 C   0  0
    0.7732  -13.2352    0.0000 N   0  0
    0.1096  -13.6258    0.0000 C   0  0
   -0.5581  -13.2352    0.0000 C   0  0
    0.1096  -14.3880    0.0000 O   0  0
   -1.7151  -13.6402    0.0000 C   0  0
   -0.5581  -12.4763    0.0000 O   0  0
   -2.3717  -13.2497    0.0000 C   0  0
   -1.7005  -14.2823    0.0000 C   0  0
   -1.7005  -12.8447    0.0000 C   0  0
   -3.0393  -13.6402    0.0000 O   0  0
   -3.8384  -13.6547    0.0000 P   0  0
   -3.8384  -12.0823    0.0000 O   0  0
   -3.8453  -14.5595    0.0000 O   0  0
   -4.6118  -13.6402    0.0000 O   0  0
   -3.8384  -10.4587    0.0000 P   0  0
   -2.6198  -10.4401    0.0000 O   0  0
   -3.8384   -9.6853    0.0000 O   0  0
   -4.6118  -10.4401    0.0000 O   0  0
   -1.5651   -9.9480    0.0000 C   0  0
   -0.8428  -10.1740    0.0000 C   0  0  2  0  0  0
   -0.6023  -10.9073    0.0000 C   0  0  2  0  0  0
   -0.2228   -9.7254    0.0000 O   0  0
    0.1822  -10.9073    0.0000 C   0  0  2  0  0  0
   -0.9962  -11.4547    0.0000 O   0  0
    0.4158  -10.1850    0.0000 C   0  0  2  0  0  0
    0.6349  -11.5315    0.0000 O   0  0
   -1.8133  -11.4547    0.0000 P   0  0
    0.7331   -8.8497    0.0000 N   0  0
   -1.7552  -10.7214    0.0000 O   0  0
   -2.5611  -11.4693    0.0000 O   0  0
   -1.8167  -12.2281    0.0000 O   0  0
   -0.6134   -8.8497    0.0000 C   0  0
    0.7331   -8.0763    0.0000 C   0  0
   -0.6134   -8.0763    0.0000 C   0  0
   -1.2845   -9.2436    0.0000 N   0  0
    0.0620   -7.6858    0.0000 N   0  0
   -1.2845   -7.6892    0.0000 C   0  0
   -1.9522   -8.8497    0.0000 C   0  0
   -1.9522   -8.0763    0.0000 N   0  0
   -1.2845   -6.9405    0.0000 N   0  0
    6.0875  -13.2417    0.0000 C   0  0
    6.7500  -13.6250    0.0000 C   0  0
    7.4125  -13.2417    0.0000 C   0  0
    8.0750  -13.6250    0.0000 C   0  0
    6.7458  -14.3875    0.0000 C   0  0
    6.0871  -12.4762    0.0000 O   0  0
    8.7333  -13.2458    0.0000 C   0  0
   10.0500  -13.2458    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 16 19  1  1
 17 20  1  0
 19 21  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 46 49  1  0
 50 49  1  1
 50 51  1  0
 50 52  1  0
 51 53  1  0
 51 54  1  6
 52 55  1  0
 53 56  1  6
 54 57  1  0
 55 58  1  1
 57 59  1  0
 57 60  1  0
 57 61  2  0
 58 62  1  0
 58 63  1  0
 62 64  2  0
 62 65  1  0
 63 66  2  0
 64 67  1  0
 65 68  2  0
 67 69  2  0
 67 70  1  0
 53 55  1  0
 64 66  1  0
 68 69  1  0
 21 22  1  1
 23 71  1  0
  7 10  1  0
 71 72  1  0
  8 12  1  0
 72 73  1  0
 13 16  1  0
 73 74  1  0
 20 21  1  0
 72 75  1  0
 71 76  2  0
 74 77  1  0
 77 15  1  0
  1  2  1  0
 15 78  1  0
M  END
> <Source_Id>
C04644
HMDB02159

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
3a,7a-Dihydroxy-5b-cholestanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
3105

> <Molecular_Formula>
C48H80N7O19P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1183.44426

$$$$

  SciTegic01210910582D

 77 81  0  0  1  0            999 V2000
    1.6276    0.6310    0.0000 C   0  0  2  0  0  0
    1.6310    0.1379    0.0000 C   0  0  1  0  0  0
    2.0414    0.8724    0.0000 O   0  0
    1.2000    0.8724    0.0000 O   0  0
    1.2069   -0.1034    0.0000 C   0  0  2  0  0  0
    2.0517   -0.1034    0.0000 N   0  0
    2.4621    1.1172    0.0000 C   0  0  2  0  0  0
    0.7793    0.6241    0.0000 C   0  0  1  0  0  0
    0.7828    0.1379    0.0000 C   0  0  1  0  0  0
    1.2069   -0.5897    0.0000 O   0  0
    2.0483   -0.6276    0.0000 C   0  0
    2.4586    1.6035    0.0000 C   0  0  2  0  0  0
    2.8862    0.8759    0.0000 C   0  0  1  0  0  0
    0.3586    0.8621    0.0000 C   0  0
    0.3621   -0.1034    0.0000 O   0  0
    2.4655   -0.8724    0.0000 C   0  0
    1.6276   -0.8724    0.0000 O   0  0
    2.8793    1.8517    0.0000 O   0  0
    2.0379    1.8414    0.0000 C   0  0
    3.3103    1.1172    0.0000 C   0  0  2  0  0  0
    2.8862    0.3897    0.0000 O   0  0
    0.3552    1.3483    0.0000 O   0  0
   -0.0517   -0.3483    0.0000 C   0  0  2  0  0  0
    3.3069    1.6069    0.0000 C   0  0
    2.0345    2.3276    0.0000 O   0  0
    3.7310    0.8759    0.0000 N   0  0
   -0.4793   -0.1069    0.0000 O   0  0
   -0.0621   -0.8586    0.0000 C   0  0  2  0  0  0
    3.7241    1.8552    0.0000 N   0  0
    3.7310    0.3897    0.0000 C   0  0
   -0.9000   -0.3552    0.0000 C   0  0  2  0  0  0
   -0.4724   -1.0828    0.0000 C   0  0  2  0  0  0
    0.3724   -1.0828    0.0000 O   0  0
    4.1448    1.6138    0.0000 C   0  0
    4.1517    0.1483    0.0000 C   0  0
    3.3103    0.1483    0.0000 O   0  0
   -1.3207   -0.1138    0.0000 C   0  0
   -0.8966   -0.8379    0.0000 C   0  0  2  0  0  0
   -0.4724   -1.5690    0.0000 O   0  0
    4.5655    1.8586    0.0000 C   0  0
    4.1483    1.1276    0.0000 O   0  0
   -1.7414   -0.3414    0.0000 O   0  0
   -1.3172   -1.0828    0.0000 O   0  0
    4.9862    1.6207    0.0000 C   0  0  2  0  0  0
   -2.1621   -0.5862    0.0000 C   0  0  2  0  0  0
    4.9897    1.1345    0.0000 N   0  0
    5.4035    1.8655    0.0000 C   0  0
   -2.5862   -0.3414    0.0000 O   0  0
   -2.1621   -1.0690    0.0000 C   0  0  2  0  0  0
    5.4103    0.8931    0.0000 C   0  0
    5.4103    2.3310    0.0000 N   0  0
    5.8241    1.6241    0.0000 O   0  0
   -3.0069   -0.5862    0.0000 C   0  0  1  0  0  0
   -2.5862   -1.3138    0.0000 C   0  0  2  0  0  0
   -1.7655   -1.4310    0.0000 O   0  0
    5.8276    1.1414    0.0000 C   0  0
    5.4138    0.4103    0.0000 O   0  0
   -3.0069   -1.0690    0.0000 C   0  0  2  0  0  0
   -3.4207   -0.3414    0.0000 C   0  0
   -2.5862   -1.7966    0.0000 O   0  0
   -3.4207   -1.3138    0.0000 O   0  0
   -3.7931   -0.6552    0.0000 O   0  0
   -4.2793   -0.6552    0.0000 P   0  0
   -4.7621   -0.6552    0.0000 O   0  0
   -4.2793   -0.1690    0.0000 O   0  0
   -4.2793   -1.1379    0.0000 O   0  0
   -5.1828   -0.9000    0.0000 C   0  0  2  0  0  0
   -5.6069   -0.6586    0.0000 O   0  0
   -5.1828   -1.3897    0.0000 C   0  0  1  0  0  0
   -6.0276   -0.9000    0.0000 C   0  0  1  0  0  0
   -5.6069   -1.6379    0.0000 C   0  0  2  0  0  0
   -4.7621   -1.6310    0.0000 O   0  0
   -6.0276   -1.3897    0.0000 C   0  0  2  0  0  0
   -6.4483   -0.6586    0.0000 C   0  0
   -5.6103   -2.1207    0.0000 O   0  0
   -6.4483   -1.6310    0.0000 O   0  0
   -6.4483   -0.1724    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  1
 31 38  1  0
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  0
 38 43  1  6
 40 44  1  0
 45 42  1  1
 44 46  1  1
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 47 51  1  0
 47 52  2  0
 48 53  1  0
 49 54  1  0
 49 55  1  1
 50 56  1  0
 50 57  2  0
 53 58  1  0
 53 59  1  1
 54 60  1  1
 58 61  1  6
 59 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  2  0
 67 64  1  1
 67 68  1  0
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 73  1  0
 70 74  1  1
 71 75  1  1
 73 76  1  6
 74 77  1  0
  8  9  1  0
 20 24  1  0
 32 38  1  0
 54 58  1  0
 71 73  1  0
M  END
> <Source_Id>
C04645

> <Synonyms>
6-(D-Glucose-1-phospho)-D-mannosylglycoprotein
 Glycoprotein 6-(D-glucose-1-phospho)-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(D-Glucose-1-phospho)-D-mannosylglycoprotein

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COP(=O)(O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O
)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)C(=O)N

> <MMDid>
3106

> <Molecular_Formula>
C40H68N5O31P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
5

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1145.363597

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   21.1943  -13.6201    0.0000 N   0  0
   19.8745  -13.1969    0.0000 C   0  0
   20.1639  -15.7388    0.0000 C   0  0  2  0  0  0
   22.0027  -12.5087    0.0000 C   0  0
   19.8745  -11.8076    0.0000 C   0  0
   18.6684  -13.8979    0.0000 N   0  0
   19.0463  -14.9367    0.0000 O   0  0
   19.7409  -17.0523    0.0000 C   0  0  1  0  0  0
   21.1943  -11.3846    0.0000 N   0  0
   18.6684  -11.1192    0.0000 C   0  0
   17.4811  -13.1969    0.0000 C   0  0
   17.9475  -15.7388    0.0000 C   0  0  1  0  0  0
   18.3643  -17.0523    0.0000 C   0  0  1  0  0  0
   20.5492  -18.0937    0.0000 O   0  0
   17.4811  -11.8076    0.0000 N   0  0
   18.6621   -9.8890    0.0000 S   0  0
   16.6403  -15.3094    0.0000 C   0  0
   17.5495  -18.0873    0.0000 O   0  0
   16.3623  -13.9643    0.0000 O   0  0
   14.9794  -13.9579    0.0000 P   0  0
   13.6090  -13.9579    0.0000 O   0  0
   14.9794  -12.5877    0.0000 O   0  0
   14.9730  -15.3347    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C04646

> <Synonyms>
6-Thioinosine 5'-monophosphate
 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Thioinosine 5'-monophosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c(S)ncnc23

> <MMDid>
3107

> <Molecular_Formula>
C10H13N4O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.024259

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.2172    0.2034    0.0000 C   0  0
   -0.4310   -0.1759    0.0000 C   0  0
    0.8655   -0.1724    0.0000 C   0  0  1  0  0  0
   -1.3552    0.1931    0.0000 P   0  0
    1.5138    0.2034    0.0000 C   0  0
    0.8655   -0.9241    0.0000 N   0  0
   -2.0000   -0.1862    0.0000 C   0  0
   -1.3621    0.9759    0.0000 O   0  0
    2.1655   -0.1724    0.0000 O   0  0
    1.5138    0.9517    0.0000 O   0  0
   -1.9931   -0.8966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C04650

> <Synonyms>
L-2-Amino-4-(hydroxymethylphosphinyl)butanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-Amino-4-(hydroxymethylphosphinyl)butanoate

> <Canonical_Smiles>
N[C@@H](CCP(=O)CO)C(=O)O

> <MMDid>
3108

> <Molecular_Formula>
C5H12NO4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.050396

$$$$

  SciTegic01210910582D

 68 70  0  0  1  0            999 V2000
   55.5402  -32.3587    0.0000 C   0  0  1  0  0  0
   55.5402  -30.9704    0.0000 C   0  0  2  0  0  0
   54.3304  -33.0591    0.0000 C   0  0  2  0  0  0
   56.7246  -33.0398    0.0000 N   0  0
   54.3304  -30.2828    0.0000 O   0  0
   57.0619  -29.8435    0.0000 O   0  0
   53.1460  -32.3587    0.0000 C   0  0  1  0  0  0
   54.3304  -34.4281    0.0000 O   0  0
   56.7181  -34.4089    0.0000 C   0  0
   53.1460  -30.9704    0.0000 C   0  0  1  0  0  0
   58.4437  -29.8498    0.0000 P   0  0
   51.9491  -33.0398    0.0000 O   0  0
   54.3049  -35.7906    0.0000 C   0  0
   57.9089  -35.0965    0.0000 C   0  0
   55.5337  -35.1030    0.0000 O   0  0
   51.9553  -30.2828    0.0000 C   0  0
   59.8127  -29.8498    0.0000 O   0  0
   58.4437  -28.4745    0.0000 O   0  0
   58.4437  -31.2188    0.0000 O   0  0
   53.1460  -36.4910    0.0000 C   0  0
   55.5275  -36.4910    0.0000 O   0  0
   59.0996  -34.4089    0.0000 C   0  0
   51.9553  -28.9075    0.0000 O   0  0
   61.1880  -29.8498    0.0000 P   0  0
   51.9553  -35.8034    0.0000 C   0  0
   60.2902  -35.0965    0.0000 C   0  0
   59.0996  -33.0398    0.0000 O   0  0
   62.5633  -29.8498    0.0000 O   0  0
   61.1880  -28.4745    0.0000 O   0  0
   61.1880  -31.2188    0.0000 O   0  0
   50.7647  -36.4910    0.0000 C   0  0
   51.9553  -34.4281    0.0000 O   0  0
   61.4809  -34.4089    0.0000 C   0  0
   62.8563  -31.1933    0.0000 C   0  0
   49.5803  -35.8034    0.0000 C   0  0
   62.6717  -35.0965    0.0000 C   0  0
   64.1679  -31.6136    0.0000 C   0  0  1  0  0  0
   48.3897  -36.4910    0.0000 C   0  0
   63.8623  -34.4089    0.0000 C   0  0
   65.2631  -30.8177    0.0000 O   0  0
   64.6137  -32.9254    0.0000 C   0  0  2  0  0  0
   47.1990  -35.8034    0.0000 C   0  0
   65.0530  -35.0965    0.0000 C   0  0
   66.3902  -31.6391    0.0000 C   0  0  2  0  0  0
   65.9827  -32.9254    0.0000 C   0  0  2  0  0  0
   63.4421  -33.7530    0.0000 O   0  0
   46.0082  -36.4910    0.0000 C   0  0
   65.0530  -36.4720    0.0000 C   0  0
   67.4662  -29.4042    0.0000 N   0  0
   66.7978  -34.0333    0.0000 O   0  0
   46.0082  -37.8600    0.0000 C   0  0
   63.8623  -37.1596    0.0000 C   0  0
   66.2818  -28.6974    0.0000 C   0  0
   68.6761  -28.6974    0.0000 C   0  0
   47.1990  -38.5477    0.0000 C   0  0
   62.6717  -36.4720    0.0000 C   0  0
   66.2818  -27.3029    0.0000 N   0  0
   65.0849  -29.3787    0.0000 O   0  0
   68.6761  -27.3029    0.0000 C   0  0
   48.3897  -37.8600    0.0000 C   0  0
   61.4809  -37.1596    0.0000 C   0  0
   67.4727  -26.6217    0.0000 C   0  0
   49.5803  -38.5477    0.0000 C   0  0
   60.2902  -36.4720    0.0000 C   0  0
   67.4662  -25.2462    0.0000 O   0  0
   50.7647  -37.8600    0.0000 C   0  0
   59.0996  -37.1596    0.0000 C   0  0
   51.9553  -38.5477    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 11 17  1  0
 11 18  1  0
 11 19  2  0
 13 20  1  0
 13 21  2  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 24 29  1  0
 24 30  2  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 28 34  1  0
 31 35  1  0
 33 36  1  0
 37 34  1  1
 35 38  1  0
 36 39  1  0
 37 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 41 46  1  6
 42 47  1  0
 43 48  1  0
 44 49  1  1
 45 50  1  6
 47 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  0
 51 55  1  0
 52 56  1  0
 53 57  1  0
 53 58  2  0
 54 59  2  0
 55 60  1  0
 56 61  1  0
 57 62  1  0
 60 63  1  0
 61 64  1  0
 62 65  2  0
 63 66  1  0
 64 67  1  0
 66 68  1  0
  7 10  1  0
 44 45  1  0
 59 62  1  0
M  END
> <Source_Id>
C04652

> <Synonyms>
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine
 UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine
 UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
3109

> <Molecular_Formula>
C43H77N3O20P2

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.457571

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   13.9043  -13.4469    0.0000 C   0  0  2  0  0  0
   13.8977  -14.8590    0.0000 C   0  0  2  0  0  0
   12.5636  -13.0067    0.0000 C   0  0
   15.1217  -12.7411    0.0000 C   0  0
   12.5441  -15.2863    0.0000 C   0  0  1  0  0  0
   15.1154  -15.5648    0.0000 C   0  0
   11.7346  -14.1336    0.0000 C   0  0
   12.1361  -11.6660    0.0000 O   0  0
   16.3460  -13.4340    0.0000 C   0  0
   11.9573  -16.4806    0.0000 O   0  0
   16.3264  -14.8524    0.0000 C   0  0
   17.5636  -12.7281    0.0000 C   0  0
   17.5507  -15.5584    0.0000 C   0  0
   18.8576  -13.4210    0.0000 C   0  0
   18.7681  -14.8524    0.0000 C   0  0
   17.5507  -16.9639    0.0000 O   0  0
   19.9987  -12.7152    0.0000 C   0  0
   19.9858  -15.5584    0.0000 C   0  0
   21.3458  -13.3239    0.0000 C   0  0
   21.2098  -14.8524    0.0000 C   0  0
   22.4404  -12.7022    0.0000 C   0  0
   22.4274  -15.5584    0.0000 C   0  0
   23.6644  -13.4017    0.0000 O   0  0
   22.4482  -11.4198    0.0000 O   0  0
   23.7151  -14.9224    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C04654
HMDB01320
LMFA03010146

> <Synonyms>
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid
LMFA03010146

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
3110

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   19.8767  -14.7565    0.0000 C   0  0  1  0  0  0
   19.1660  -15.1698    0.0000 C   0  0  2  0  0  0
   20.5917  -15.1698    0.0000 C   0  0
   19.8767  -13.9332    0.0000 C   0  0
   19.1591  -14.3397    0.0000 O   0  0
   18.4475  -14.7565    0.0000 C   0  0
   19.1660  -15.9931    0.0000 C   0  0
   21.3100  -14.7565    0.0000 C   0  0
   20.5952  -13.5233    0.0000 O   0  0
   19.1625  -13.5233    0.0000 O   0  0
   17.7367  -15.1698    0.0000 C   0  0
   18.4475  -16.4065    0.0000 O   0  0
   19.8767  -16.4065    0.0000 O   0  0
   22.0208  -15.1733    0.0000 O   0  0
   21.3025  -13.9332    0.0000 O   0  0
   17.0184  -14.7565    0.0000 C   0  0
   16.3034  -15.1698    0.0000 C   0  0
   15.5927  -14.7565    0.0000 C   0  0
   14.8742  -15.1698    0.0000 C   0  0
   14.1635  -14.7565    0.0000 C   0  0
   13.4486  -15.1698    0.0000 C   0  0
   12.7302  -14.7565    0.0000 C   0  0
   12.0194  -15.1698    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  8 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C04655

> <Synonyms>
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate

> <Canonical_Smiles>
CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O

> <MMDid>
3111

> <Molecular_Formula>
C16H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.183505

$$$$

  SciTegic01210910582D

 47 49  0  0  1  0            999 V2000
   29.6119  -21.0463    0.0000 C   0  0  1  0  0  0
   30.0202  -19.7972    0.0000 C   0  0  2  0  0  0
   28.3023  -21.0463    0.0000 C   0  0  2  0  0  0
   31.2875  -22.1457    0.0000 O   0  0
   31.5519  -18.4397    0.0000 O   0  0
   28.9512  -19.0344    0.0000 O   0  0
   27.9061  -19.7972    0.0000 C   0  0  1  0  0  0
   26.9992  -21.7732    0.0000 C   0  0
   30.2064  -24.2177    0.0000 C   0  0  1  0  0  0
   31.5218  -16.8179    0.0000 C   0  0  2  0  0  0
   26.6627  -19.3887    0.0000 C   0  0
   25.8758  -21.1064    0.0000 O   0  0
   30.2064  -25.5390    0.0000 C   0  0  2  0  0  0
   29.0591  -23.5632    0.0000 O   0  0
   30.3925  -16.1513    0.0000 C   0  0  2  0  0  0
   32.6690  -16.1513    0.0000 C   0  0  1  0  0  0
   29.0591  -26.2058    0.0000 C   0  0  1  0  0  0
   27.9300  -24.2177    0.0000 C   0  0  2  0  0  0
   30.3925  -14.8299    0.0000 C   0  0  1  0  0  0
   28.5668  -16.9680    0.0000 N   0  0
   32.6690  -14.8299    0.0000 C   0  0  2  0  0  0
   33.7982  -16.8000    0.0000 O   0  0
   27.9300  -25.5390    0.0000 C   0  0  2  0  0  0
   29.0591  -27.5152    0.0000 O   0  0
   26.8009  -23.5632    0.0000 C   0  0
   31.5218  -14.1751    0.0000 C   0  0  2  0  0  0
   29.4783  -14.0989    0.0000 O   0  0
   27.4375  -16.3134    0.0000 C   0  0
   33.7982  -14.1692    0.0000 O   0  0
   26.7947  -26.1879    0.0000 O   0  0
   25.6656  -24.2177    0.0000 O   0  0
   31.5158  -12.8658    0.0000 N   0  0
   26.3024  -16.9620    0.0000 N   0  0
   27.4435  -15.0042    0.0000 N   0  0
   30.3867  -12.2171    0.0000 C   0  0
   30.3806  -10.9138    0.0000 N   0  0
   29.2574  -12.8718    0.0000 N   0  0
   31.4107  -26.2321    0.0000 N   0  0
   32.6173  -25.5329    0.0000 C   0  0
   35.1950  -14.1692    0.0000 P   0  0
   36.5919  -14.1692    0.0000 O   0  0
   35.1950  -15.5661    0.0000 O   0  0
   35.1950  -12.7724    0.0000 O   0  0
   29.0591  -28.9152    0.0000 P   0  0
   30.4591  -28.9152    0.0000 O   0  0
   27.6591  -28.9152    0.0000 O   0  0
   29.0591  -30.3152    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 24 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
M  END
> <Source_Id>
C04660

> <Synonyms>
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
3112

> <Molecular_Formula>
C21H43N7O17P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.219072

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   17.1138  -15.8699    0.0000 C   0  0  1  0  0  0
   18.3160  -15.1660    0.0000 C   0  0  1  0  0  0
   15.9116  -15.1784    0.0000 C   0  0  1  0  0  0
   17.0889  -17.2713    0.0000 C   0  0  1  0  0  0
   18.3160  -13.7831    0.0000 C   0  0  1  0  0  0
   20.7141  -15.1784    0.0000 C   0  0
   14.7281  -15.8761    0.0000 C   0  0  2  0  0  0
   15.8992  -13.7956    0.0000 C   0  0
   15.9241  -17.9379    0.0000 C   0  0
   18.2600  -17.9567    0.0000 O   0  0
   19.5244  -13.0855    0.0000 C   0  0  2  0  0  0
   17.1013  -13.0917    0.0000 C   0  0  1  0  0  0
   17.7124  -12.2820    0.0000 C   0  0
   20.7205  -13.7895    0.0000 C   0  0
   14.7281  -17.2466    0.0000 C   0  0  2  0  0  0
   13.5384  -15.1972    0.0000 C   0  0
   14.3668  -14.5680    0.0000 C   0  0
   19.5244  -11.5238    0.0000 C   0  0  2  0  0  0
   16.5364  -12.3436    0.0000 O   0  0
   13.5384  -17.9379    0.0000 C   0  0
   12.3673  -15.8761    0.0000 C   0  0
   20.7017  -10.8511    0.0000 C   0  0
   18.3533  -10.7686    0.0000 C   0  0
   12.3673  -17.2466    0.0000 C   0  0  1  0  0  0
   21.8728  -11.5301    0.0000 C   0  0
   11.1900  -17.9193    0.0000 O   0  0
   23.0500  -10.8574    0.0000 C   0  0
   24.2148  -11.5426    0.0000 O   0  0
   23.0500   -9.5693    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  1
 12 19  1  1
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  1
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C04661

> <Synonyms>
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate
 3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
3113

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   18.6378  -15.8059    0.0000 C   0  0  2  0  0  0
   19.4991  -13.8530    0.0000 N   0  0
   17.5848  -15.0562    0.0000 O   0  0
   18.2392  -17.0436    0.0000 C   0  0  1  0  0  0
   18.3866  -13.2044    0.0000 C   0  0
   20.6178  -13.2044    0.0000 C   0  0
   16.5434  -15.8059    0.0000 C   0  0  1  0  0  0
   16.9362  -17.0436    0.0000 C   0  0  1  0  0  0
   19.0007  -18.0908    0.0000 O   0  0
   18.3866  -11.9134    0.0000 C   0  0
   17.2621  -13.8471    0.0000 N   0  0
   20.6178  -11.9134    0.0000 N   0  0
   15.3118  -15.4013    0.0000 C   0  0
   16.1687  -18.0908    0.0000 O   0  0
   17.1549  -10.9019    0.0000 N   0  0
   14.9800  -14.4141    0.0000 O   0  0
   15.9055  -11.2351    0.0000 C   0  0
   15.5723  -12.4904    0.0000 O   0  0
   14.9951  -10.3187    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7  8  1  0
 10 12  1  0
M  END
> <Source_Id>
C04663

> <Synonyms>
5-Amino-1-ribofuranosylimidazole-4-carboxyamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Amino-1-ribofuranosylimidazole-4-carboxyamide

> <Canonical_Smiles>
Nc1c(NC(=O)O)ncn1[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
3114

> <Molecular_Formula>
C9H14N4O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.091336

$$$$

  SciTegic01210910582D

 90101  0  0  0  0            999 V2000
   -0.0586    1.4345    0.0000 Co  0  3
    0.4931    0.7069    0.0000 N   0  0
    0.5310    2.1103    0.0000 N   0  0
   -0.5414    2.1069    0.0000 N   0  0
   -0.5414    0.7000    0.0000 N   0  0
   -1.7414   -2.7759    0.0000 N   0  0
   -3.8483    0.7310    0.0000 C   0  0
    0.5069    0.1034    0.0000 C   0  0
    1.1172    0.9069    0.0000 C   0  0
    0.5069    2.7172    0.0000 C   0  0
    1.1138    1.9483    0.0000 C   0  0
   -0.5345    2.7207    0.0000 C   0  0
   -1.1172    1.9379    0.0000 C   0  0
   -0.5414    0.1000    0.0000 C   0  0
   -1.1138    0.8966    0.0000 C   0  0
   -1.8655   -3.3690    0.0000 C   0  0
   -1.1414   -2.7138    0.0000 C   0  0
    1.0724   -0.0793    0.0000 C   0  0
   -0.0207   -0.2034    0.0000 C   0  0
    1.4276    0.4138    0.0000 C   0  0
    1.4138    1.4310    0.0000 C   0  0
    1.0759    2.9276    0.0000 C   0  0
   -0.0103    3.0207    0.0000 C   0  0
    1.4517    2.4483    0.0000 C   0  0
   -1.1000    2.9138    0.0000 C   0  0
   -1.4655    2.4241    0.0000 C   0  0
   -1.4138    1.4138    0.0000 C   0  0
   -1.1172   -0.0862    0.0000 C   0  0
   -1.4724    0.4069    0.0000 C   0  0
   -1.3448   -3.6724    0.0000 C   0  0
   -2.3931   -3.6724    0.0000 C   0  0
   -0.9000   -3.2655    0.0000 N   0  0
    1.2690   -0.6517    0.0000 C   0  0
    0.7862   -0.4276    0.0000 C   0  0
   -0.0310   -0.9172    0.0000 C   0  0
    2.0310    0.4000    0.0000 C   0  0
    1.2448    3.5069    0.0000 C   0  0
   -0.0103    3.6241    0.0000 C   0  0
    2.0552    2.4724    0.0000 C   0  0
    1.7483    1.9345    0.0000 C   0  0
   -1.2828    3.4897    0.0000 C   0  0
   -0.8034    3.4379    0.0000 C   0  0
   -1.8931    2.0035    0.0000 C   0  0
   -1.3103   -0.6552    0.0000 C   0  0
   -2.0759    0.4103    0.0000 C   0  0
   -1.6862   -0.1483    0.0000 C   0  0
   -1.3483   -4.2759    0.0000 C   0  0
   -2.3931   -4.2759    0.0000 C   0  0
   -0.3379   -2.9655    0.0000 C   0  0  2  0  0  0
    0.8793   -1.1035    0.0000 C   0  0
    2.3172   -0.1276    0.0000 C   0  0
    0.8276    3.9379    0.0000 C   0  0
    2.3414    3.0035    0.0000 C   0  0
   -1.8690    3.6207    0.0000 C   0  0
   -2.4759    2.1655    0.0000 C   0  0
   -1.8966   -0.7793    0.0000 C   0  0
   -1.8655   -4.5759    0.0000 C   0  0
   -0.1552   -3.5414    0.0000 C   0  0  1  0  0  0
    0.1448   -2.6103    0.0000 O   0  0
    1.0690   -1.6724    0.0000 C   0  0
    2.9241   -0.1414    0.0000 N   0  0
    2.0000   -0.6448    0.0000 O   0  0
    0.9931    4.5103    0.0000 C   0  0
    2.9483    3.0207    0.0000 N   0  0
    2.0276    3.5138    0.0000 O   0  0
   -2.2552    3.4517    0.0000 N   0  0
   -2.0552    4.1862    0.0000 O   0  0
   -2.9069    1.7448    0.0000 N   0  0
   -2.6276    2.7483    0.0000 O   0  0
   -2.0897   -1.3483    0.0000 C   0  0
   -1.8655   -5.1759    0.0000 O   0  0
    0.4483   -3.5414    0.0000 C   0  0  1  0  0  0
   -0.3103   -4.1759    0.0000 O   0  0
    0.6379   -2.9655    0.0000 C   0  0  1  0  0  0
    1.6586   -1.7931    0.0000 N   0  0
    0.6655   -2.1276    0.0000 O   0  0
    1.5793    4.6621    0.0000 N   0  0
    0.5793    4.9517    0.0000 O   0  0
   -2.6793   -1.4724    0.0000 N   0  0
   -1.6897   -1.8035    0.0000 O   0  0
    1.6655   -3.9966    0.0000 O   0  0
    1.0966   -2.9310    0.0000 C   0  0
    1.8552   -2.3621    0.0000 C   0  0
    2.2069   -3.4759    0.0000 P   0  0
    1.1517   -2.2828    0.0000 O   0  0
    2.4448   -2.4828    0.0000 C   0  0
    2.6345   -3.0517    0.0000 O   0  0
    2.6345   -3.9034    0.0000 O   0  0
    1.7793   -3.0517    0.0000 O   0  5
    2.8414   -2.0276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  2  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  0
 30 47  1  0
 31 48  2  0
 49 32  1  1
 33 50  1  0
 36 51  1  0
 37 52  1  0
 39 53  1  0
 41 54  1  0
 43 55  1  0
 44 56  1  0
 47 57  2  0
 49 58  1  0
 49 59  1  0
 50 60  1  0
 51 61  1  0
 51 62  2  0
 52 63  1  0
 53 64  1  0
 53 65  2  0
 54 66  1  0
 54 67  2  0
 55 68  1  0
 55 69  2  0
 56 70  1  0
 57 71  1  0
 58 72  1  0
 58 73  1  1
 59 74  1  0
 60 75  1  0
 60 76  2  0
 63 77  1  0
 63 78  2  0
 70 79  1  0
 70 80  2  0
 72 81  1  1
 74 82  1  6
 75 83  1  0
 81 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 84 88  2  0
 84 89  1  0
 86 90  1  0
 11 21  1  0
 12 23  1  0
 14 19  2  0
 15 27  1  0
 18 20  1  0
 22 24  1  0
 25 26  1  0
 28 29  1  0
 30 32  1  0
 48 57  1  0
 72 74  1  0
 86 87  1  0
M  CHG  2   1   1  89  -1
M  END
> <Source_Id>
C04665

> <Synonyms>
Co-Methyl-Co-5-hydroxybenzimidazolylcobamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Co-Methyl-Co-5-hydroxybenzimidazolylcobamide

> <Canonical_Smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3CC4N5C(=C(C)C6N7C(=CC8N9C(=C(C)C2N3[Co+]579(C)N%10CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)([O-])O1)[C@H]%11O)c%12cc(O)ccc%10%12)C(CCC(=O)N)C8(C)C)C(CC(=O)N)C6(C)CC(=O)N)C(CCC(=O
)N)C4(C)CC(=O)N

> <MMDid>
3115

> <Molecular_Formula>
C60H89CoN13O15P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1321.5670742

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   11.9065  -10.4384    0.0000 C   0  0
   11.2030  -10.0349    0.0000 C   0  0  1  0  0  0
   11.9065  -11.1763    0.0000 C   0  0
   13.1892  -10.4384    0.0000 N   0  0
   10.4961  -10.4384    0.0000 C   0  0  1  0  0  0
   12.5444  -11.5453    0.0000 N   0  0
   13.1892  -11.1763    0.0000 C   0  0
    9.7961  -10.0349    0.0000 C   0  0
    9.0892  -10.4384    0.0000 O   0  0
   11.2039   -9.2099    0.0000 O   0  0
   10.4944  -11.2634    0.0000 O   0  0
    8.2625  -10.4375    0.0000 P   0  0
    8.2583   -9.6125    0.0000 O   0  0
    7.4375  -10.4375    0.0000 O   0  0
    8.2583  -11.2625    0.0000 O   0  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  6  7  1  0
  2 10  1  1
  1  2  1  0
  5 11  1  6
  1  3  2  0
  9 12  1  0
  1  4  1  0
 12 13  1  0
  2  5  1  0
 12 14  1  0
  3  6  1  0
 12 15  2  0
M  END
> <Source_Id>
C04666

> <Synonyms>
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate
 D-erythro-Imidazole-glycerol 3-phosphate
 D-erythro-Imidazole-glycerol phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)c1c[nH]cn1

> <MMDid>
3116

> <Molecular_Formula>
C6H11N2O6P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.035475

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.1357  -13.1028    0.0000 C   0  0  2  0  0  0
   18.3596  -13.8013    0.0000 C   0  0
   15.9309  -13.8013    0.0000 C   0  0
   17.1357  -11.7058    0.0000 C   0  0
   18.3596  -15.2111    0.0000 C   0  0
   15.9309  -15.2111    0.0000 C   0  0
   18.3405  -11.0138    0.0000 O   0  0
   15.9246  -11.0201    0.0000 O   0  0
   17.1357  -15.9225    0.0000 C   0  0  2  0  0  0
   19.5709  -15.9032    0.0000 O   0  0
   17.1357  -17.3131    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  9 11  1  1
  6  9  1  0
M  END
> <Source_Id>
C04670

> <Synonyms>
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate

> <Canonical_Smiles>
O[C@H]1CC[C@@H](CC1=O)C(=O)O

> <MMDid>
3117

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   14.0010  -13.7719    0.0000 C   0  0  2  0  0  0
   13.9946  -15.1740    0.0000 C   0  0  2  0  0  0
   12.6695  -13.3345    0.0000 C   0  0
   15.2231  -13.0836    0.0000 C   0  0
   12.6567  -15.5986    0.0000 C   0  0  1  0  0  0
   15.2039  -15.8752    0.0000 C   0  0
   11.8464  -14.4665    0.0000 C   0  0
   12.2386  -12.0031    0.0000 O   0  0
   16.4323  -13.7848    0.0000 C   0  0
   12.2129  -16.7135    0.0000 O   0  0
   16.4129  -15.1740    0.0000 C   0  0
   17.8281  -13.7911    0.0000 C   0  0
   17.6287  -15.8752    0.0000 C   0  0
   19.0437  -13.0901    0.0000 C   0  0
   18.8378  -15.1740    0.0000 C   0  0
   17.6287  -17.2710    0.0000 O   0  0
   20.2529  -13.7911    0.0000 C   0  0
   20.0535  -15.8752    0.0000 C   0  0
   21.4685  -13.0773    0.0000 C   0  0
   21.2626  -15.1740    0.0000 C   0  0
   21.4814  -11.6750    0.0000 C   0  0
   22.4719  -15.8752    0.0000 C   0  0
   20.2722  -10.9675    0.0000 O   0  0
   22.7035  -10.9932    0.0000 O   0  0
   23.6875  -15.1740    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  1  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C04671
HMDB02776
LMFA03010031

> <Synonyms>
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate
13,14-Dihydro-15-keto-PGE2
LMFA03010031

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3118

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   13.0274  -15.6740    0.0000 C   0  0
   14.4207  -15.6740    0.0000 C   0  0  1  0  0  0
   13.7874  -16.9407    0.0000 O   0  0
   11.6340  -14.7873    0.0000 C   0  0
   15.6875  -15.0407    0.0000 C   0  0
   11.6340  -13.3940    0.0000 C   0  0
   16.8275  -15.6740    0.0000 C   0  0
   12.9007  -12.7606    0.0000 C   0  0
   14.0407  -13.3940    0.0000 C   0  0
   15.3074  -12.7606    0.0000 C   0  0
   16.5742  -13.3940    0.0000 C   0  0
   17.7142  -12.7606    0.0000 C   0  0
   18.9809  -13.3940    0.0000 C   0  0
   20.1209  -12.7606    0.0000 C   0  0
   21.3877  -13.3940    0.0000 C   0  0
   22.6544  -12.7606    0.0000 C   0  0
   23.7944  -13.3940    0.0000 O   0  0
   22.6544  -11.3672    0.0000 O   0  0
   18.3475  -15.6740    0.0000 C   0  0
   19.6143  -15.0407    0.0000 C   0  0
   20.7543  -15.6740    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  2  3  1  6
  7 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C04672

> <Synonyms>
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid
 (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate
 12,13(S)-EOT
 12,13(S)-EOTrE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid

> <Canonical_Smiles>
CC\C=C/C[C@@H]1O/C/1=C/C=C\CCCCCCCC(=O)O

> <MMDid>
3119

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   17.1360  -14.0438    0.0000 C   0  0  2  0  0  0
   17.1360  -15.4219    0.0000 C   0  0  2  0  0  0
   18.3197  -13.3612    0.0000 C   0  0  1  0  0  0
   15.9584  -13.2912    0.0000 N   0  0
   18.3197  -16.1170    0.0000 C   0  0  1  0  0  0
   15.9584  -16.0983    0.0000 O   0  0
   19.5160  -14.0438    0.0000 C   0  0
   18.3135  -12.2120    0.0000 O   0  0
   15.9584  -11.4372    0.0000 C   0  0
   19.5160  -15.4219    0.0000 C   0  0  2  0  0  0
   18.3135  -17.4824    0.0000 O   0  0
   20.6936  -13.3612    0.0000 O   0  0
   17.1421  -10.7607    0.0000 N   0  0
   14.7747  -10.7607    0.0000 N   0  0
   20.6936  -16.0983    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  2  0
  9 13  1  0
  9 14  2  0
 10 15  1  6
  7 10  1  0
M  END
> <Source_Id>
C04673

> <Synonyms>
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol

> <Canonical_Smiles>
NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C(=O)[C@H]1O

> <MMDid>
3120

> <Molecular_Formula>
C7H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.085522

$$$$

  SciTegic01210910582D

 32 33  0  0  0  0            999 V2000
    0.6759    0.0069    0.0000 C   0  0  1  0  0  0
    1.3862    0.4103    0.0000 C   0  0  2  0  0  0
    0.6759   -0.8069    0.0000 O   0  0
   -0.0276    0.4103    0.0000 C   0  0  1  0  0  0
    1.3862    1.2276    0.0000 C   0  0  1  0  0  0
    2.0862    0.0069    0.0000 N   0  0
   -0.0310   -1.2069    0.0000 C   0  0  3  0  0  0
   -0.0276    1.2276    0.0000 C   0  0  2  0  0  0
   -0.7207    0.0069    0.0000 O   0  0
    0.6759    1.6276    0.0000 O   0  0
    2.0966    1.6276    0.0000 O   0  0
    3.2448    0.0069    0.0000 S   0  0
   -0.7379   -0.8034    0.0000 O   0  0
   -0.0310   -2.0207    0.0000 C   0  0  1  0  0  0
   -0.7207    1.6276    0.0000 C   0  0
    3.2448    0.8207    0.0000 O   0  0
    4.0586    0.0069    0.0000 O   0  0
    3.2448   -0.8034    0.0000 O   0  0
   -1.4414   -1.2069    0.0000 C   0  0  1  0  0  0
   -0.7379   -2.4276    0.0000 C   0  0  2  0  0  0
    0.6724   -2.4276    0.0000 O   0  0
   -0.7138    2.4897    0.0000 O   0  0
   -1.4414   -2.0207    0.0000 C   0  0  2  0  0  0
   -2.1345   -0.8034    0.0000 C   0  0
   -0.7379   -3.2379    0.0000 O   0  0
   -1.5241    2.4897    0.0000 S   0  0
   -2.1345   -2.4276    0.0000 O   0  0
   -2.7586   -1.3276    0.0000 O   0  0
   -2.1276    0.0552    0.0000 O   0  0
   -1.5241    3.3034    0.0000 O   0  0
   -2.3379    2.4897    0.0000 O   0  0
   -1.5276    1.6793    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  4
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 19 23  1  0
 19 24  1  1
 20 25  1  1
 22 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  2  0
 26 30  1  0
 26 31  2  0
 26 32  2  0
  8 10  1  0
 20 23  1  0
M  END
> <Source_Id>
C04674

> <Synonyms>
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine

> <Canonical_Smiles>
O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1NS(=O)(=O)O

> <MMDid>
3121

> <Molecular_Formula>
C12H21NO17S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.025096

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   22.2565  -14.1992    0.0000 N   0  0
   21.7233  -16.4377    0.0000 C   0  0  2  0  0  0
   19.9996  -14.1992    0.0000 C   0  0
   22.2689  -12.8910    0.0000 C   0  0
   20.6505  -15.6749    0.0000 O   0  0
   21.3265  -17.6529    0.0000 C   0  0  1  0  0  0
   19.9996  -12.8910    0.0000 C   0  0
   18.8711  -14.8627    0.0000 N   0  0
   21.1342  -12.2399    0.0000 N   0  0
   19.6027  -16.4190    0.0000 C   0  0  1  0  0  0
   20.0181  -17.6529    0.0000 C   0  0  1  0  0  0
   22.0954  -18.6885    0.0000 O   0  0
   18.8711  -12.2460    0.0000 C   0  0
   17.7488  -14.1992    0.0000 C   0  0
   18.3936  -16.0409    0.0000 C   0  0
   19.3548  -18.5768    0.0000 O   0  0
   17.7488  -12.8910    0.0000 N   0  0
   18.8648  -10.9749    0.0000 N   0  0
   16.6327  -16.8779    0.0000 O   0  0
   17.9781  -18.5707    0.0000 P   0  0
   14.5739  -16.8964    0.0000 P   0  0
   18.0073  -17.3429    0.0000 O   0  0
   16.7256  -18.6017    0.0000 O   0  0
   17.9720  -19.8667    0.0000 O   0  0
   14.5739  -19.6309    0.0000 O   0  0
   14.5802  -15.5944    0.0000 O   0  0
   13.2780  -16.8779    0.0000 O   0  0
   14.5802  -22.2600    0.0000 P   0  0
   15.9195  -22.2352    0.0000 O   0  0
   14.5554  -23.7854    0.0000 O   0  0
   13.2843  -22.2415    0.0000 O   0  0
   17.0357  -21.5904    0.0000 C   0  0
   18.1579  -22.2352    0.0000 C   0  0
   19.7020  -21.5904    0.0000 C   0  0
   18.1066  -23.3701    0.0000 C   0  0
   18.1066  -20.9952    0.0000 C   0  0
   20.8118  -22.2352    0.0000 C   0  0
   19.7020  -20.3007    0.0000 O   0  0
   21.9280  -21.5904    0.0000 N   0  0
   20.8118  -23.5251    0.0000 O   0  0
   23.0441  -22.2352    0.0000 C   0  0
   24.1663  -21.5904    0.0000 C   0  0
   25.2825  -22.2352    0.0000 C   0  0
   26.3986  -21.5904    0.0000 N   0  0
   25.2825  -23.5188    0.0000 O   0  0
   27.5208  -22.2352    0.0000 C   0  0
   28.6432  -21.5904    0.0000 C   0  0
   29.7470  -22.2352    0.0000 S   0  0
   30.8692  -21.5965    0.0000 C   0  0
   31.9853  -22.2539    0.0000 C   0  0
   30.8568  -20.3007    0.0000 O   0  0
   33.1076  -21.6152    0.0000 C   0  0
   33.0891  -23.0971    0.0000 C   0  0
   34.2176  -22.2725    0.0000 C   0  0
   33.1139  -20.3254    0.0000 O   0  0
   32.0039  -23.8599    0.0000 C   0  0
   35.3461  -21.6337    0.0000 C   0  0
   32.0226  -25.2921    0.0000 C   0  0
   35.3522  -20.3378    0.0000 O   0  0
   30.9064  -25.9370    0.0000 C   0  0
   30.9064  -27.2205    0.0000 C   0  0
   29.7842  -25.2921    0.0000 C   0  0
   36.5551  -22.3425    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 56 58  1  0
 57 59  2  0
 58 60  2  0
 60 61  1  0
 60 62  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 57 63  1  0
M  END
> <Source_Id>
C04675

> <Synonyms>
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA

> <Canonical_Smiles>
CC(=CCCC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
3122

> <Molecular_Formula>
C32H52N7O20P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.220075

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    5.5191   -8.6980    0.0000 C   0  0  2  0  0  0
    4.7949   -9.1152    0.0000 C   0  0  2  0  0  0
    6.2294   -9.1152    0.0000 C   0  0  2  0  0  0
    5.5191   -7.8704    0.0000 C   0  0
    4.7949   -9.9531    0.0000 C   0  0
    4.0777   -8.6980    0.0000 C   0  0
    4.7949   -8.3359    0.0000 C   0  0
    6.9432   -8.7117    0.0000 C   0  0  1  0  0  0
    6.2294   -9.9531    0.0000 C   0  0
    6.2294   -7.4773    0.0000 C   0  0
    5.5191  -10.3669    0.0000 C   0  0
    4.0777  -10.3669    0.0000 C   0  0
    3.3639   -9.1152    0.0000 C   0  0
    6.9432   -7.9014    0.0000 C   0  0  2  0  0  0
    7.6605   -9.1290    0.0000 C   0  0
    3.3639   -9.9531    0.0000 C   0  0
    7.6536   -7.4876    0.0000 O   0  0
    6.9432   -7.0497    0.0000 C   0  0
    8.3743   -8.7290    0.0000 C   0  0
    2.6605  -10.3704    0.0000 O   0  0
    8.3743   -7.9014    0.0000 C   0  0
    9.0880   -7.4876    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  8 14  1  0
  8 15  1  1
 12 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 21 22  2  0
  9 11  1  0
 10 14  1  0
 13 16  1  0
 19 21  1  0
M  END
> <Source_Id>
C04676
LMST02020061

> <Synonyms>
Testololactone
 3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone
LMST02020061

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Testololactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
3123

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   19.4556  -13.8908    0.0000 N   0  0
   18.4958  -15.1193    0.0000 C   0  0  2  0  0  0
   20.8569  -13.8908    0.0000 C   0  0
   19.0333  -12.5600    0.0000 C   0  0
   17.3570  -14.3131    0.0000 O   0  0
   18.0608  -16.4502    0.0000 C   0  0  1  0  0  0
   21.2855  -12.5600    0.0000 C   0  0
   21.6757  -15.0169    0.0000 N   0  0
   20.1529  -11.7538    0.0000 N   0  0
   16.2437  -15.1193    0.0000 C   0  0  1  0  0  0
   16.6659  -16.4502    0.0000 C   0  0  1  0  0  0
   18.8797  -17.5763    0.0000 O   0  0
   22.6035  -12.1249    0.0000 C   0  0
   14.9193  -14.6842    0.0000 C   0  0
   15.8405  -17.5763    0.0000 O   0  0
   23.6401  -13.0591    0.0000 N   0  0
   22.8851  -10.7620    0.0000 O   0  0
   14.6376  -13.3215    0.0000 O   0  0
   13.2365  -13.3215    0.0000 P   0  0
   11.8481  -13.3215    0.0000 O   0  0
   13.2429  -11.9330    0.0000 O   0  0
   13.2301  -14.7163    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
 10 14  1  1
 11 15  1  6
 13 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  7  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C04677
HMDB01517

> <Synonyms>
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide
 5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide
 5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide
 AICAR
 5-Aminoimidazole-4-carboxamide ribotide
 5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole
 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
AICAR

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N

> <MMDid>
3124

> <Molecular_Formula>
C9H15N4O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.062753

$$$$

  SciTegic01210910582D

 34 34  0  0  1  0            999 V2000
   -3.1069   -0.0517    0.0000 C   0  0  2  0  0  0
   -3.1069   -0.7552    0.0000 C   0  0  1  0  0  0
   -3.7241    0.3034    0.0000 O   0  0
   -2.4966    0.3034    0.0000 O   0  0
   -3.7241   -1.1103    0.0000 C   0  0  2  0  0  0
   -2.2690   -1.1379    0.0000 N   0  0
   -4.3379   -0.0517    0.0000 C   0  0  1  0  0  0
   -1.7931    0.3034    0.0000 P   0  0
   -4.3379   -0.7552    0.0000 C   0  0  1  0  0  0
   -3.7103   -1.8310    0.0000 O   0  0
   -2.2621   -1.9172    0.0000 C   0  0
   -4.9379    0.3034    0.0000 C   0  0
   -1.0897    0.3000    0.0000 O   0  0
   -1.7931   -0.4034    0.0000 O   0  0
   -1.7931    1.0069    0.0000 O   0  0
   -4.9379   -1.1103    0.0000 O   0  0
   -1.6483   -2.2655    0.0000 C   0  0
   -2.8724   -2.2655    0.0000 O   0  0
   -5.4793   -0.1517    0.0000 O   0  0
   -0.4793    0.6552    0.0000 C   0  0
    0.1310    0.3034    0.0000 C   0  0
    0.7414    0.6552    0.0000 C   0  0
    1.3517    0.3034    0.0000 C   0  0
    0.7414    1.3621    0.0000 C   0  0
    2.0793    0.6862    0.0000 C   0  0
    2.7655    0.2655    0.0000 C   0  0
    3.3759    0.6172    0.0000 C   0  0
    4.0172    0.2345    0.0000 C   0  0
    3.3759    1.3241    0.0000 C   0  0
    4.7897    0.6103    0.0000 C   0  0
    5.4552    0.2138    0.0000 C   0  0
    6.1310    0.5931    0.0000 C   0  0
    6.7965    0.1966    0.0000 C   0  0
    6.1448    1.3690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 11 17  1  0
 11 18  2  0
 12 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
  7  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  25  26  27  28  29
M  SBL   1  2  24  29
M  SDI   1  4    1.6724    0.1310    1.6724    0.9000
M  SDI   1  4    4.3517    0.8379    4.3517    0.0483
M  END
> <Source_Id>
C04678

> <Synonyms>
Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3125

> <Molecular_Formula>
C23H42NO9P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.259721

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   16.7300  -14.2800    0.0000 C   0  0
   17.9424  -13.5800    0.0000 C   0  0
   19.1549  -14.2800    0.0000 C   0  0
   20.3673  -13.5800    0.0000 N   0  0
   21.5797  -14.2800    0.0000 C   0  0
   15.5176  -13.5800    0.0000 C   0  0
   14.3051  -14.2800    0.0000 C   0  0
   14.3051  -15.6800    0.0000 C   0  0
   15.5176  -16.3800    0.0000 C   0  0
   16.7300  -15.6800    0.0000 C   0  0
   19.1549  -15.6798    0.0000 O   0  0
   21.5797  -15.6800    0.0000 P   0  0
   20.3526  -16.3886    0.0000 O   0  0
   22.7773  -16.3715    0.0000 O   0  0
   21.5797  -17.1500    0.0000 O   0  0
   24.1773  -16.3715    0.0000 C   0  0
   24.8739  -17.5783    0.0000 C   0  0
   26.2739  -17.5784    0.0000 C   0  0
   26.9740  -16.3661    0.0000 C   0  0
   26.2774  -15.1592    0.0000 C   0  0
   24.8774  -15.1591    0.0000 C   0  0
   26.9639  -18.7743    0.0000 C   0  0
   28.3499  -18.7745    0.0000 O   0  0
   26.2664  -19.9817    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  3 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C04684

> <Synonyms>
m-Carboxyphenyl phenylacetamidomethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Carboxyphenyl phenylacetamidomethylphosphonate

> <Canonical_Smiles>
OC(=O)c1cccc(OP(=O)(O)CNC(=O)Cc2ccccc2)c1

> <MMDid>
3126

> <Molecular_Formula>
C16H16NO6P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.071526

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.2655    0.3483    0.0000 C   0  0
   -2.2862   -0.4793    0.0000 C   0  0  2  0  0  0
   -3.0483    0.6207    0.0000 C   0  0
   -1.5586    0.7621    0.0000 C   0  0
   -3.0793   -0.7207    0.0000 C   0  0
   -1.5690   -0.8897    0.0000 C   0  0
   -3.5448   -0.0448    0.0000 C   0  0
   -3.2966    1.4069    0.0000 O   0  0
   -0.8414    0.3517    0.0000 C   0  0
   -0.8586   -0.4793    0.0000 C   0  0
   -0.1310    0.7621    0.0000 C   0  0
   -0.1414   -0.8862    0.0000 C   0  0  2  0  0  0
    0.5862    0.3517    0.0000 C   0  0
    0.5724   -0.4724    0.0000 C   0  0
   -0.1931   -1.7276    0.0000 O   0  0
    1.3035    0.7621    0.0000 C   0  0
    1.2862   -0.8862    0.0000 C   0  0
    2.0138    0.3517    0.0000 C   0  0
    2.0035   -0.4724    0.0000 C   0  0
    2.7310    0.7621    0.0000 C   0  0
    2.7172   -0.8862    0.0000 C   0  0
    3.4414    0.3517    0.0000 O   0  0
    2.7310    1.5897    0.0000 O   0  0
    3.4310   -0.4724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  2  0
M  END
> <Source_Id>
C04685

> <Synonyms>
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate
 Prostaglandin A1
 PGA1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)C1CCCCCCC(=O)O

> <MMDid>
3127

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.2690    0.3483    0.0000 C   0  0  2  0  0  0
   -2.2862   -0.4793    0.0000 C   0  0
   -3.0517    0.6207    0.0000 C   0  0
   -1.5552    0.7621    0.0000 C   0  0
   -3.0793   -0.7207    0.0000 C   0  0
   -1.5724   -0.8897    0.0000 C   0  0
   -3.5483   -0.0448    0.0000 C   0  0
   -3.2931    1.4069    0.0000 O   0  0
   -0.8448    0.3517    0.0000 C   0  0
   -0.8552   -0.4793    0.0000 C   0  0
   -0.1276    0.7621    0.0000 C   0  0
   -0.1414   -0.8862    0.0000 C   0  0  2  0  0  0
    0.5862    0.3517    0.0000 C   0  0
    0.5724   -0.4724    0.0000 C   0  0
   -0.1897   -1.7276    0.0000 O   0  0
    1.3000    0.7621    0.0000 C   0  0
    1.2862   -0.8862    0.0000 C   0  0
    2.0172    0.3517    0.0000 C   0  0
    2.0035   -0.4724    0.0000 C   0  0
    2.7276    0.7621    0.0000 C   0  0
    2.7172   -0.8862    0.0000 C   0  0
    3.4448    0.3517    0.0000 O   0  0
    2.7276    1.5897    0.0000 O   0  0
    3.4310   -0.4724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  1  0
M  END
> <Source_Id>
C04686
LMFA03010160

> <Synonyms>
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate
 Prostaglandin C1
LMFA03010160

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
3128

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   17.1357  -13.1028    0.0000 C   0  0  2  0  0  0
   18.3596  -13.8013    0.0000 C   0  0
   15.9309  -13.8013    0.0000 C   0  0
   17.1357  -11.7058    0.0000 C   0  0
   18.3596  -15.2111    0.0000 C   0  0  1  0  0  0
   15.9309  -15.2111    0.0000 C   0  0
   18.3405  -11.0138    0.0000 O   0  0
   15.9246  -11.0201    0.0000 O   0  0
   17.1357  -15.9225    0.0000 C   0  0  2  0  0  0
   19.5709  -15.9032    0.0000 O   0  0
   17.1357  -17.3131    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  6
  9 11  1  1
  6  9  1  0
M  END
> <Source_Id>
C04687

> <Synonyms>
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate

> <Canonical_Smiles>
O[C@H]1CC[C@@H](C[C@@H]1O)C(=O)O

> <MMDid>
3129

> <Molecular_Formula>
C7H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.07356

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.1414    0.3034    0.0000 C   0  0
    0.5724    0.7138    0.0000 C   0  0
   -0.1414   -0.5241    0.0000 C   0  0
   -0.8552    0.7138    0.0000 C   0  0
    1.2897    0.3034    0.0000 C   0  0
    0.5724    1.5379    0.0000 C   0  0
   -0.8586   -0.9276    0.0000 N   0  0
   -0.8517    1.5379    0.0000 O   0  0
   -1.5724    0.2931    0.0000 O   0  0
    1.2897   -0.5241    0.0000 O   0  0
    2.0000    0.7172    0.0000 O   0  0
    1.2897    1.9517    0.0000 O   0  0
   -0.8621   -1.7552    0.0000 C   0  0
   -1.5793   -2.1655    0.0000 C   0  0
   -0.1517   -2.1655    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C04690

> <Synonyms>
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate
 2-(Acetamidomethylene)-3-(hydroxymethyl)succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate

> <Canonical_Smiles>
CC(=O)N\C=C(\C(CO)C(=O)O)/C(=O)O

> <MMDid>
3130

> <Molecular_Formula>
C8H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.058639

$$$$

  SciTegic01210910582D

 18 17  0  0  1  0            999 V2000
    6.3717   -8.8918    0.0000 C   0  0  2  0  0  0
    7.0866   -9.3052    0.0000 C   0  0  1  0  0  0
    5.6526   -9.3052    0.0000 C   0  0  1  0  0  0
    6.3717   -8.0643    0.0000 O   0  0
    7.8092   -8.8918    0.0000 C   0  0
    7.0866  -10.1326    0.0000 O   0  0
    4.9342   -8.8918    0.0000 C   0  0
    5.6526  -10.1326    0.0000 O   0  0
    8.5241   -9.3052    0.0000 O   0  0
    9.3557   -9.3017    0.0000 P   0  0
   10.1866   -9.3017    0.0000 O   0  0
    9.3557   -8.4708    0.0000 O   0  0
    9.3557  -10.1292    0.0000 O   0  0
    4.2167   -9.3042    0.0000 C   0  0
    3.5042   -8.8917    0.0000 C   0  0
    2.7875   -9.3042    0.0000 O   0  0
    4.2125  -10.1292    0.0000 O   0  0
    3.5000   -8.0625    0.0000 O   0  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  7 14  1  0
  1  2  1  0
 14 15  1  0
  1  3  1  0
 15 16  1  0
  1  4  1  6
 14 17  2  0
  2  5  1  0
 15 18  2  0
M  END
> <Source_Id>
C04691

> <Synonyms>
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate
 3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate
 3-Deoxy-arabino-heptulonate 7-phosphate
 3-Deoxy-D-arabino-heptulosonic acid 7-phosphate
 DAHP
 2-Dahp

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)CC(=O)C(=O)O

> <MMDid>
3131

> <Molecular_Formula>
C7H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.024637

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    6.3357   -6.4009    0.0000 C   0  0
    5.6322   -5.9974    0.0000 C   0  0
    6.3357   -7.1388    0.0000 C   0  0
    7.6184   -6.4009    0.0000 N   0  0
    4.9253   -6.4009    0.0000 C   0  0  1  0  0  0
    6.9736   -7.5078    0.0000 N   0  0
    7.6184   -7.1388    0.0000 C   0  0
    4.2253   -5.9974    0.0000 C   0  0
    4.9253   -7.2147    0.0000 N   0  0
    3.5184   -6.4009    0.0000 O   0  0
    4.2253   -5.1802    0.0000 O   0  0
    8.3192   -7.5465    0.0000 C   0  0
    9.0292   -7.1333    0.0000 C   0  0
    9.7417   -7.5417    0.0000 C   0  0
   10.4542   -7.1292    0.0000 C   0  0
    9.7435   -8.3667    0.0000 N   0  3
   11.1691   -7.5408    0.0000 O   0  0
   10.4532   -6.3042    0.0000 O   0  0
    9.0299   -8.7807    0.0000 C   0  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  7 12  1  0
  1  2  1  0
 12 13  1  0
  1  3  2  0
 13 14  1  0
  1  4  1  0
 14 15  1  0
  2  5  1  0
 14 16  1  0
  3  6  1  0
 15 17  1  0
  4  7  2  0
 15 18  2  0
  5  8  1  0
 16 19  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
C04692

> <Synonyms>
Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine
 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine
 EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine
 Elongation factor 2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine

> <Canonical_Smiles>
C[NH2+]C(CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
3132

> <Molecular_Formula>
C11H19N4O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.14118

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   -2.3759    1.5552    0.0000 C   0  0
   -1.0621    1.5552    0.0000 C   0  0
   -2.3759    0.7966    0.0000 C   0  0
   -3.0345    1.9310    0.0000 C   0  0
   -0.5345    2.0862    0.0000 C   0  0
   -1.0621    0.7966    0.0000 C   0  0
   -1.7207    0.4138    0.0000 N   0  0
   -3.0345    0.4138    0.0000 C   0  0
   -3.6828    1.5552    0.0000 C   0  0
    0.1897    1.8897    0.0000 C   0  0
   -3.6828    0.7966    0.0000 C   0  0
    0.3793    1.1655    0.0000 O   0  0
    0.7207    2.4241    0.0000 O   0  0
    1.0276    0.7931    0.0000 C   0  0  2  0  0  0
    1.0276    0.0345    0.0000 C   0  0  2  0  0  0
    1.6793    1.1655    0.0000 C   0  0  2  0  0  0
    1.6793   -0.3483    0.0000 C   0  0  2  0  0  0
    0.3759   -0.3379    0.0000 O   0  0
    2.3345    0.7931    0.0000 C   0  0  2  0  0  0
    1.6759    1.9172    0.0000 O   0  0
    1.6759   -1.1000    0.0000 O   0  0
    2.3345    0.0345    0.0000 C   0  0  2  0  0  0
    2.9862    1.1690    0.0000 O   0  0
    1.0276   -1.4759    0.0000 C   0  0  2  0  0  0
    2.9862   -0.3414    0.0000 O   0  0
    0.3690   -1.1000    0.0000 O   0  0
    1.0276   -2.2345    0.0000 C   0  0  1  0  0  0
   -0.2793   -1.4759    0.0000 C   0  0  1  0  0  0
    0.3690   -2.6172    0.0000 C   0  0  2  0  0  0
    1.6793   -2.6069    0.0000 O   0  0
   -0.2793   -2.2345    0.0000 C   0  0  1  0  0  0
   -0.9276   -1.1000    0.0000 C   0  0
    0.3690   -3.3655    0.0000 O   0  0
   -0.9310   -2.6034    0.0000 O   0  0
   -0.9276   -0.3483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 14 12  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 17 22  1  0
 19 23  1  1
 24 21  1  1
 22 25  1  6
 24 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 28 32  1  1
 29 33  1  1
 31 34  1  1
 32 35  1  0
  6  7  1  0
  9 11  1  0
 19 22  1  0
 29 31  1  0
M  END
> <Source_Id>
C04695

> <Synonyms>
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3133

> <Molecular_Formula>
C22H29NO12

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.168979

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    3.7596   -3.0895    0.0000 C   0  0  2  0  0  0
    4.4816   -3.5091    0.0000 C   0  0  2  0  0  0
    3.0386   -3.4918    0.0000 C   0  0
    3.7648   -2.2551    0.0000 O   0  0
    5.2088   -3.0984    0.0000 C   0  0  2  0  0  0
    4.4750   -4.3348    0.0000 O   0  0
    4.4845   -1.8438    0.0000 C   0  0  2  0  0  0
    5.2065   -2.2676    0.0000 C   0  0  1  0  0  0
    5.9226   -3.5116    0.0000 O   0  0
    4.4863   -1.0195    0.0000 O   0  0
    5.9190   -1.8547    0.0000 O   0  0
    4.4897    0.6363    0.0000 O   0  0
    3.7747    0.2230    0.0000 C   0  0  2  0  0  0
    3.0605    0.6363    0.0000 O   0  0
    3.7747   -0.6107    0.0000 C   0  0  1  0  0  0
    2.3352    0.2230    0.0000 C   0  0  1  0  0  0
    3.0605   -1.0350    0.0000 C   0  0  2  0  0  0
    2.3352   -0.6107    0.0000 C   0  0  1  0  0  0
    1.6203    0.6363    0.0000 C   0  0
    3.0639   -1.8617    0.0000 O   0  0
    1.6203   -1.0206    0.0000 O   0  0
    0.9082    0.2254    0.0000 O   0  0
    5.2060    0.2253    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  1  6
  7 10  1  1
 13 12  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 10  1  6
 16 18  1  0
 16 19  1  1
 17 20  1  1
 18 21  1  1
 17 18  1  0
  8 11  1  1
 19 22  1  0
  7  8  1  0
 12 23  1  0
M  END
> <Source_Id>
C04698

> <Synonyms>
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O

> <MMDid>
3134

> <Molecular_Formula>
C13H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.13695

$$$$

  SciTegic01210910582D

 67 69  0  0  1  0            999 V2000
    0.1138    1.9655    0.0000 C   0  0  2  0  0  0
    0.1138    1.2931    0.0000 C   0  0  1  0  0  0
   -0.4724    2.3000    0.0000 O   0  0
    0.6897    2.3034    0.0000 O   0  0
   -0.4724    0.9517    0.0000 C   0  0  2  0  0  0
    0.6931    0.9586    0.0000 N   0  0
   -1.0517    1.9655    0.0000 C   0  0  1  0  0  0
    1.3586    2.3000    0.0000 P   0  0
   -1.0517    1.2931    0.0000 C   0  0  1  0  0  0
   -0.4759    0.2828    0.0000 O   0  0
    0.6897    0.1310    0.0000 C   0  0
   -1.6276    2.3000    0.0000 C   0  0
    2.0276    2.3000    0.0000 O   0  0
    1.3586    2.9690    0.0000 O   0  0
    1.3586    1.6345    0.0000 O   0  0
   -1.6310    0.9621    0.0000 O   0  0
   -1.0517   -0.0483    0.0000 C   0  0
    1.2828   -0.1828    0.0000 C   0  0
    0.1276   -0.1828    0.0000 O   0  0
   -1.6276    2.9690    0.0000 O   0  0
    2.6931    2.3000    0.0000 P   0  0
   -1.0414   -0.7345    0.0000 C   0  0
   -1.6310    0.2862    0.0000 C   0  0
    3.3621    2.3000    0.0000 O   0  0
    2.6966    2.9690    0.0000 O   0  0
    2.6931    1.6345    0.0000 O   0  0
   -1.8379   -1.2414    0.0000 N   0  0
   -0.4759   -1.1414    0.0000 O   0  0
    3.5034    1.6483    0.0000 C   0  0
   -2.3862   -0.8828    0.0000 C   0  0  2  0  0  0
    4.1414    1.4448    0.0000 C   0  0  1  0  0  0
   -2.9241   -1.2931    0.0000 C   0  0
   -2.3759   -0.2828    0.0000 C   0  0
    4.6724    1.8310    0.0000 O   0  0
    4.3552    0.8069    0.0000 C   0  0  2  0  0  0
   -2.9345   -2.1552    0.0000 N   0  0
   -3.4793   -0.9241    0.0000 O   0  0
    5.2207    1.4310    0.0000 C   0  0  2  0  0  0
    5.0241    0.8069    0.0000 C   0  0  2  0  0  0
    3.9655    0.2655    0.0000 O   0  0
   -3.7414   -2.6414    0.0000 C   0  0  1  0  0  0
    5.7414    2.5172    0.0000 N   0  0
    5.4172    0.2655    0.0000 O   0  0
   -3.7379   -3.2828    0.0000 C   0  0
   -4.3103   -2.2759    0.0000 C   0  0
    5.1690    2.8586    0.0000 C   0  0
    6.3310    2.8586    0.0000 C   0  0
   -3.1483   -3.6793    0.0000 N   0  0
   -4.3483   -3.5276    0.0000 O   0  0
   -4.2966   -1.6621    0.0000 C   0  0
    5.1690    3.5345    0.0000 N   0  0
    4.5862    2.5310    0.0000 O   0  0
    6.3310    3.5345    0.0000 C   0  0
   -3.1517   -4.5310    0.0000 C   0  0  1  0  0  0
   -4.9310   -1.4655    0.0000 C   0  0
    5.7448    3.8690    0.0000 C   0  0
   -3.7724   -4.7621    0.0000 C   0  0
   -2.5966   -4.9034    0.0000 C   0  0
   -5.0690   -0.8207    0.0000 O   0  0
   -5.4345   -1.9138    0.0000 O   0  0
    5.7448    4.5345    0.0000 O   0  0
   -4.3276   -4.3828    0.0000 C   0  0
   -1.9759   -4.6621    0.0000 O   0  0
   -2.7621   -5.5379    0.0000 O   0  0
   -4.8690   -4.7759    0.0000 C   0  0
   -5.4103   -4.4103    0.0000 C   0  0
   -5.9448   -4.7966    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 27  1  6
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 41 36  1  1
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 54 48  1  6
 50 55  1  0
 51 56  1  0
 54 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  2  0
 56 61  2  0
 57 62  1  0
 58 63  1  0
 58 64  2  0
 62 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 38 39  1  0
 53 56  1  0
M  END
> <Source_Id>
C04700

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine
 UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O

> <MMDid>
3135

> <Molecular_Formula>
C34H55N7O24P2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
7

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.277377

$$$$

  SciTegic01210910582D

 77 79  0  0  1  0            999 V2000
   -0.2690    2.5345    0.0000 C   0  0  2  0  0  0
   -0.2690    2.0103    0.0000 C   0  0  1  0  0  0
   -0.7276    2.7966    0.0000 O   0  0
    0.1793    2.7966    0.0000 O   0  0
   -0.7276    1.7414    0.0000 C   0  0  2  0  0  0
    0.1828    1.7483    0.0000 N   0  0
   -1.1759    2.5345    0.0000 C   0  0  1  0  0  0
    0.7034    2.7966    0.0000 P   0  0
   -1.1759    2.0103    0.0000 C   0  0  1  0  0  0
   -0.7276    1.2207    0.0000 O   0  0
    0.1793    1.1035    0.0000 C   0  0
   -1.6276    2.7966    0.0000 C   0  0
    1.2241    2.7966    0.0000 O   0  0
    0.7034    3.3172    0.0000 O   0  0
    0.7034    2.2759    0.0000 O   0  0
   -1.6276    1.7517    0.0000 O   0  0
   -1.1793    0.9621    0.0000 C   0  0
    0.6448    0.8586    0.0000 C   0  0
   -0.2586    0.8586    0.0000 O   0  0
   -1.6276    3.3172    0.0000 O   0  0
    1.7448    2.7966    0.0000 P   0  0
   -1.1690    0.4276    0.0000 C   0  0
   -1.6310    1.2241    0.0000 C   0  0
    2.2655    2.7931    0.0000 O   0  0
    1.7448    3.3172    0.0000 O   0  0
    1.7448    2.2759    0.0000 O   0  0
   -1.7931    0.0310    0.0000 N   0  0
   -0.7310    0.1103    0.0000 O   0  0
    2.3793    2.2862    0.0000 C   0  0
   -2.3069   -0.3069    0.0000 C   0  0  2  0  0  0
    2.8724    2.1276    0.0000 C   0  0  1  0  0  0
   -2.1793   -0.8207    0.0000 C   0  0
   -2.7931   -0.1000    0.0000 C   0  0
    3.2897    2.4276    0.0000 O   0  0
    3.0414    1.6310    0.0000 C   0  0  2  0  0  0
   -1.6517   -0.9931    0.0000 N   0  0
   -2.6172   -1.1035    0.0000 O   0  0
    3.7172    2.1172    0.0000 C   0  0  2  0  0  0
    3.5621    1.6310    0.0000 C   0  0  2  0  0  0
    2.7379    1.2069    0.0000 O   0  0
   -1.1414   -1.4793    0.0000 C   0  0  2  0  0  0
    4.1241    2.9621    0.0000 N   0  0
    3.8690    1.2069    0.0000 O   0  0
   -1.1655   -2.0103    0.0000 C   0  0
   -0.7103   -1.1931    0.0000 C   0  0
    3.6759    3.2310    0.0000 C   0  0
    4.5828    3.2310    0.0000 C   0  0
   -1.5621   -2.2586    0.0000 C   0  0
   -0.6966   -0.6724    0.0000 O   0  0
   -0.2793   -1.3931    0.0000 O   0  0
    3.6759    3.7586    0.0000 N   0  0
    3.2241    2.9759    0.0000 O   0  0
    4.5828    3.7586    0.0000 C   0  0
   -1.4345   -2.7586    0.0000 C   0  0
    4.1241    4.0207    0.0000 C   0  0
   -1.9172   -3.0724    0.0000 N   0  0
   -0.9310   -2.9103    0.0000 O   0  0
    4.1241    4.5414    0.0000 O   0  0
   -2.3828   -3.3483    0.0000 C   0  0  2  0  0  0
   -2.2621   -3.8552    0.0000 C   0  0
   -2.8586   -3.1517    0.0000 C   0  0
   -1.5966   -4.1793    0.0000 N   0  0
   -2.6897   -4.1345    0.0000 O   0  0
   -2.9759   -2.6414    0.0000 C   0  0
   -1.6000   -4.6897    0.0000 C   0  0  1  0  0  0
   -3.4931   -2.5793    0.0000 C   0  0
   -1.1069   -4.8759    0.0000 C   0  0
   -2.0448   -4.9759    0.0000 C   0  0
   -3.6103   -2.0828    0.0000 C   0  0
   -0.6414   -4.5793    0.0000 N   0  0
   -1.1172   -5.3897    0.0000 O   0  0
   -4.1207   -2.0207    0.0000 N   0  0
   -0.1448   -5.0586    0.0000 C   0  0  1  0  0  0
    0.2966   -4.7655    0.0000 C   0  0
   -0.1655   -5.5862    0.0000 C   0  0
    0.3069   -4.2448    0.0000 O   0  0
    0.7103   -5.0724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 27  1  6
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 41 36  1  1
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 45 49  1  0
 45 50  2  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 48 54  1  0
 51 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  2  0
 59 56  1  6
 59 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  2  0
 61 64  1  0
 65 62  1  1
 64 66  1  0
 65 67  1  0
 65 68  1  0
 66 69  1  0
 67 70  1  0
 67 71  2  0
 69 72  1  0
 73 70  1  1
 73 74  1  0
 73 75  1  0
 74 76  1  0
 74 77  2  0
  7  9  1  0
 38 39  1  0
 53 55  1  0
M  END
> <Source_Id>
C04702

> <Synonyms>
UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)
 UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D- alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(
=O)O

> <MMDid>
3136

> <Molecular_Formula>
C40H65N9O26P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
9

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1149.351605

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   15.7883  -16.5183    0.0000 C   0  0  1  0  0  0
   14.5622  -15.8187    0.0000 O   0  0
   15.7883  -17.9308    0.0000 C   0  0  1  0  0  0
   16.9953  -15.8122    0.0000 O   0  0
   13.3553  -16.5183    0.0000 C   0  0  1  0  0  0
   14.5622  -18.6433    0.0000 C   0  0  2  0  0  0
   17.0018  -18.6241    0.0000 O   0  0
   17.6886  -17.0256    0.0000 C   0  0
   13.3553  -17.9308    0.0000 C   0  0  1  0  0  0
   12.1485  -15.8187    0.0000 C   0  0
   14.5622  -20.0427    0.0000 O   0  0
   19.0882  -17.0320    0.0000 C   0  0
   12.1420  -18.6241    0.0000 O   0  0
   12.1485  -14.4256    0.0000 O   0  0
   19.7815  -18.2389    0.0000 C   0  0
   19.7879  -15.8187    0.0000 O   0  0
   21.1810  -18.2452    0.0000 O   0  0
   22.5741  -18.2389    0.0000 P   0  0
   23.9671  -18.2389    0.0000 O   0  0
   22.5676  -16.8458    0.0000 O   0  0
   22.5676  -19.6384    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  1
 10 14  1  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  6  9  1  0
M  END
> <Source_Id>
C04703

> <Synonyms>
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OCC(O)COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3137

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.4000  -19.6000    0.0000 C   0  0
   21.9800  -18.2700    0.0000 C   0  0
   23.8000  -19.6000    0.0000 C   0  0
   21.5600  -20.7900    0.0000 Cl  0  0
   23.1000  -17.5000    0.0000 O   0  0
   20.6500  -17.8500    0.0000 O   0  0
   24.2200  -18.2700    0.0000 C   0  0
   25.5500  -17.8500    0.0000 C   0  0
   26.6000  -18.7600    0.0000 C   0  0
   27.9300  -18.3400    0.0000 O   0  0
   26.3200  -20.1600    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5  7  1  0
M  END
> <Source_Id>
C04706

> <Synonyms>
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
 cis-2-Chlorodienelactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide

> <Canonical_Smiles>
OC(=O)\C=C/1\OC(=O)C(=C1)Cl

> <MMDid>
3138

> <Molecular_Formula>
C6H3ClO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.97198771

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   14.2807  -16.9282    0.0000 C   0  0  2  0  0  0
   14.2807  -18.3306    0.0000 C   0  0  2  0  0  0
   12.9428  -16.4973    0.0000 C   0  0
   15.4837  -16.2272    0.0000 C   0  0
   12.9428  -18.7615    0.0000 C   0  0  1  0  0  0
   15.4900  -19.0316    0.0000 C   0  0
   12.1259  -17.6423    0.0000 C   0  0
   12.4990  -15.1723    0.0000 O   0  0
   16.6994  -16.9219    0.0000 C   0  0
   12.5119  -20.0931    0.0000 O   0  0
   16.7057  -18.3306    0.0000 C   0  0
   18.1016  -16.9219    0.0000 C   0  0
   17.9151  -19.0316    0.0000 C   0  0
   19.3173  -16.2272    0.0000 C   0  0
   19.1244  -18.3306    0.0000 C   0  0
   17.9151  -20.4275    0.0000 O   0  0
   20.5266  -16.9219    0.0000 C   0  0
   20.3401  -19.0316    0.0000 C   0  0
   21.7294  -16.2207    0.0000 C   0  0
   21.5494  -18.3306    0.0000 C   0  0
   21.6788  -14.7992    0.0000 C   0  0
   22.7651  -19.0316    0.0000 C   0  0
   20.4824  -14.0723    0.0000 O   0  0
   22.9074  -14.1301    0.0000 O   0  0
   23.9745  -18.3306    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C04707
HMDB03175
LMFA03010030

> <Synonyms>
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate
 (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate
15-keto-Prostaglandin E2
LMFA03010030

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3139

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910582D

 47 49  0  0  1  0            999 V2000
   29.9619  -21.1863    0.0000 C   0  0  1  0  0  0
   30.3702  -19.9372    0.0000 C   0  0  2  0  0  0
   28.6523  -21.1863    0.0000 C   0  0  2  0  0  0
   31.6375  -22.2857    0.0000 O   0  0
   31.9019  -18.5797    0.0000 O   0  0
   29.3012  -19.1744    0.0000 O   0  0
   28.2561  -19.9372    0.0000 C   0  0  1  0  0  0
   27.3492  -21.9132    0.0000 C   0  0
   30.5564  -24.3577    0.0000 C   0  0  1  0  0  0
   31.8718  -16.9579    0.0000 C   0  0  2  0  0  0
   27.0127  -19.5287    0.0000 C   0  0
   26.2258  -21.2464    0.0000 O   0  0
   30.5564  -25.6790    0.0000 C   0  0  2  0  0  0
   29.4091  -23.7032    0.0000 O   0  0
   30.7425  -16.2913    0.0000 C   0  0  2  0  0  0
   33.0190  -16.2913    0.0000 C   0  0  1  0  0  0
   29.4091  -26.3458    0.0000 C   0  0  1  0  0  0
   28.2800  -24.3577    0.0000 C   0  0  2  0  0  0
   30.7425  -14.9699    0.0000 C   0  0  1  0  0  0
   28.9168  -17.1080    0.0000 N   0  0
   33.0190  -14.9699    0.0000 C   0  0  2  0  0  0
   34.1482  -16.9400    0.0000 O   0  0
   28.2800  -25.6790    0.0000 C   0  0  2  0  0  0
   29.4091  -27.6552    0.0000 O   0  0
   27.1509  -23.7032    0.0000 C   0  0
   31.8718  -14.3151    0.0000 C   0  0  2  0  0  0
   29.8283  -14.2389    0.0000 O   0  0
   27.7875  -16.4534    0.0000 C   0  0
   34.1482  -14.3092    0.0000 O   0  0
   27.1447  -26.3279    0.0000 O   0  0
   26.0156  -24.3577    0.0000 O   0  0
   31.8658  -13.0058    0.0000 N   0  0
   26.6524  -17.1020    0.0000 N   0  0
   27.7935  -15.1442    0.0000 N   0  0
   30.7367  -12.3571    0.0000 C   0  0
   30.7306  -11.0538    0.0000 N   0  0
   29.6074  -13.0118    0.0000 N   0  0
   31.7607  -26.3721    0.0000 N   0  0
   32.9673  -25.6729    0.0000 C   0  0
   35.5450  -14.3092    0.0000 P   0  0
   36.9419  -14.3092    0.0000 O   0  0
   35.5450  -15.7061    0.0000 O   0  0
   35.5450  -12.9124    0.0000 O   0  0
   24.8258  -21.2464    0.0000 P   0  0
   23.4258  -21.2464    0.0000 O   0  0
   24.8258  -19.8464    0.0000 O   0  0
   24.8258  -22.6464    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  9  4  1  1
 10  5  1  6
  7 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  1  6
 20 28  1  0
 21 29  1  6
 23 30  1  1
 25 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
  6  7  1  0
 18 23  1  0
 21 26  1  0
 13 38  1  1
 38 39  1  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 12 44  1  0
 44 45  1  0
 44 46  2  0
 44 47  1  0
M  END
> <Source_Id>
C04709

> <Synonyms>
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]2[C@@H](COP(=O)(O)O)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N

> <MMDid>
3140

> <Molecular_Formula>
C21H43N7O17P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.219072

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   21.2664  -18.2328    0.0000 C   0  0
   22.5704  -18.2328    0.0000 C   0  0
   20.1366  -17.5777    0.0000 S   0  0
   21.2664  -19.5368    0.0000 C   0  0
   22.5704  -19.5368    0.0000 C   0  0
   23.6940  -17.5777    0.0000 S   0  0
   19.0130  -18.2269    0.0000 C   0  0
   19.0130  -19.5368    0.0000 C   0  0
   24.8238  -19.5368    0.0000 C   0  0
   24.8238  -18.2328    0.0000 C   0  0
   17.8833  -17.5718    0.0000 C   0  0
   16.7537  -16.9168    0.0000 C   0  0
   15.6179  -16.2558    0.0000 C   0  0
   14.4942  -16.9108    0.0000 C   0  0
   15.6179  -14.9518    0.0000 O   0  0
   13.3586  -16.2619    0.0000 O   0  0
   12.2288  -16.9108    0.0000 C   0  0
   12.2349  -18.2208    0.0000 C   0  0
   11.0991  -16.2558    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7  8  2  0
  9 10  2  0
M  END
> <Source_Id>
C04711
5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B

> <Synonyms>
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene

> <Canonical_Smiles>
CC(=O)OCC(O)C#Cc1ccc(s1)c2cccs2

> <MMDid>
3141

> <Molecular_Formula>
C14H12O3S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.022787

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    1.1241   -0.4276    0.0000 N   0  0
    1.1241    0.3828    0.0000 C   0  0  1  0  0  0
    1.8241   -0.8517    0.0000 C   0  0
    0.3103   -0.4276    0.0000 C   0  0
    0.3103    0.3828    0.0000 C   0  0  1  0  0  0
    1.8241    0.7897    0.0000 S   0  0
    2.5345   -0.4345    0.0000 C   0  0
    1.8172   -1.6655    0.0000 C   0  0
   -0.2655   -1.0000    0.0000 O   0  0
   -0.9552    0.7241    0.0000 N   0  0
    2.5345    0.3828    0.0000 C   0  0
    3.2379   -0.8414    0.0000 C   0  0
    1.1103   -2.0586    0.0000 O   0  0
    2.5172   -2.0690    0.0000 O   0  0
   -1.6552    1.1276    0.0000 C   0  0
    3.9448   -0.4310    0.0000 O   0  0
   -2.3586    0.7241    0.0000 C   0  0
   -1.6552    1.9414    0.0000 O   0  0
    4.6483   -0.8414    0.0000 C   0  0
   -3.0621    1.1276    0.0000 C   0  0
    5.3448   -0.4310    0.0000 C   0  0
    4.6517   -1.6517    0.0000 O   0  0
   -3.7621    0.7241    0.0000 C   0  0
   -4.4655    1.1276    0.0000 C   0  0
   -5.1724    0.7241    0.0000 C   0  0
   -4.4655    1.9414    0.0000 O   0  0
   -5.8724    1.1310    0.0000 O   0  0
   -5.1690   -0.0897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  2  0
  4  5  1  0
  7 11  1  0
M  END
> <Source_Id>
C04712

> <Synonyms>
7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate
 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-(5-Carboxyl-5-oxopentanyl)aminocephalosporinate

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(=O)C(=O)O)C2=O)C(=O)O

> <MMDid>
3142

> <Molecular_Formula>
C16H18N2O9S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.073304

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    1.8621   -0.1345    0.0000 N   0  0
    1.1414    0.0931    0.0000 C   0  0
    1.4724   -1.2000    0.0000 C   0  0  2  0  0  0
    2.3034    0.4690    0.0000 C   0  0
    1.1414    0.8517    0.0000 C   0  0
    0.4862   -0.2897    0.0000 N   0  0
    0.8517   -0.7517    0.0000 O   0  0
    1.2448   -1.9069    0.0000 C   0  0  1  0  0  0
    1.8655    1.0862    0.0000 N   0  0
    0.4862    1.2276    0.0000 C   0  0
   -0.1655    0.0931    0.0000 C   0  0
    0.2448   -1.1897    0.0000 C   0  0  1  0  0  0
    0.4828   -1.9069    0.0000 C   0  0  1  0  0  0
    1.6897   -2.5103    0.0000 O   0  0
   -0.1655    0.8517    0.0000 N   0  0
    0.4828    1.9724    0.0000 N   0  0
   -0.5034   -0.5517    0.0000 C   0  0
    0.0517   -2.5172    0.0000 O   0  0
   -0.1655    2.3483    0.0000 C   0  0
   -1.0414   -1.0828    0.0000 O   0  0
   -0.8172    1.9724    0.0000 C   0  0
   -1.7897   -1.0828    0.0000 P   0  0
   -1.4655    2.3483    0.0000 C   0  0
   -2.5345   -1.0828    0.0000 O   0  0
   -1.7931   -1.8310    0.0000 O   0  0
   -1.7897   -0.3310    0.0000 O   0  0
   -2.1138    1.9724    0.0000 C   0  0
   -1.4655    3.0966    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C04713

> <Synonyms>
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate
 N6-(Dimethylallyl)adenosine 5'-phosphate
 Isopentenyl-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C

> <MMDid>
3143

> <Molecular_Formula>
C15H22N5O7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.125687

$$$$

  SciTegic01210910582D

 31 36  0  0  1  0            999 V2000
    7.9387   -4.0173    0.0000 C   0  0
    8.3438   -4.7166    0.0000 C   0  0  2  0  0  0
    8.7439   -4.0173    0.0000 C   0  0
    9.4531   -3.6037    0.0000 O   0  0
    7.6443   -5.1208    0.0000 O   0  0
    7.6443   -5.9249    0.0000 C   0  0  1  0  0  0
    9.0392   -5.9249    0.0000 C   0  0
    9.0392   -5.1208    0.0000 C   0  0
    6.3059   -5.9283    0.0000 C   0  0  2  0  0  0
    7.6450   -6.7075    0.0000 O   0  0
    6.3025   -6.7041    0.0000 C   0  0  1  0  0  0
    5.7564   -5.3753    0.0000 C   0  0
    6.9789   -7.0992    0.0000 C   0  0  2  0  0  0
    5.6295   -7.0820    0.0000 C   0  0  2  0  0  0
    6.9582   -7.8715    0.0000 C   0  0
    5.6192   -7.8542    0.0000 C   0  0  1  0  0  0
    4.9634   -6.6869    0.0000 C   0  0
    5.6261   -6.3063    0.0000 C   0  0
    4.9496   -8.2390    0.0000 C   0  0  1  0  0  0
    4.2870   -7.0717    0.0000 C   0  0
    4.2835   -7.8473    0.0000 C   0  0  2  0  0  0
    4.9496   -9.0148    0.0000 C   0  0
    3.6071   -8.2287    0.0000 C   0  0  2  0  0  0
    4.2732   -9.3995    0.0000 C   0  0
    3.6037   -9.0079    0.0000 C   0  0
    2.9341   -7.8439    0.0000 C   0  0
    3.6002   -7.4564    0.0000 C   0  0
    2.9341   -9.3960    0.0000 C   0  0
    2.2576   -8.2287    0.0000 C   0  0
    2.2576   -9.0079    0.0000 C   0  0  2  0  0  0
    1.5847   -9.3960    0.0000 O   0  0
  2  1  1  1
  2  3  1  6
  3  4  1  0
  6  5  1  6
  7  8  1  0
  8  2  1  0
  6  9  1  0
  6 10  1  0
 11  9  1  1
  9 12  1  6
 13 10  1  1
 11 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  6
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  0
 28 30  1  0
 30 31  1  1
 11 13  1  0
 16 15  1  1
 21 20  1  1
 24 25  2  0
 29 30  1  0
  2  5  1  0
  6  7  1  1
M  END
> <Source_Id>
C04715
LMST01090001

> <Synonyms>
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol
 Nuatigenin
LMST01090001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol

> <Canonical_Smiles>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]16CC[C@@](C)(CO)O6

> <MMDid>
3144

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910582D

 41 47  0  0  1  0            999 V2000
   13.4283  -15.7711    0.0000 O   0  0
   12.7675  -16.1546    0.0000 C   0  0  2  0  0  0
   12.0999  -15.7746    0.0000 O   0  0
   12.7675  -16.9299    0.0000 C   0  0  1  0  0  0
   11.4314  -16.1546    0.0000 C   0  0  1  0  0  0
   12.0999  -17.3210    0.0000 C   0  0  2  0  0  0
   13.4318  -17.3107    0.0000 O   0  0
   11.4314  -16.9299    0.0000 C   0  0  2  0  0  0
   10.7707  -15.7746    0.0000 C   0  0
   12.0964  -18.0859    0.0000 O   0  0
   10.7672  -17.3072    0.0000 O   0  0
   10.7707  -15.0062    0.0000 O   0  0
   19.7678  -12.1409    0.0000 C   0  0  2  0  0  0
   18.3663  -12.1409    0.0000 C   0  0  2  0  0  0
   19.7678  -12.9576    0.0000 O   0  0
   20.4699  -12.5458    0.0000 C   0  0
   19.7712  -11.3277    0.0000 O   0  0
   18.3663  -12.9542    0.0000 C   0  0  1  0  0  0
   17.7883  -11.5595    0.0000 C   0  0
   19.0684  -13.3625    0.0000 C   0  0  2  0  0  0
   21.1728  -12.1444    0.0000 C   0  0
   20.4699  -10.9263    0.0000 C   0  0
   17.6565  -13.3522    0.0000 C   0  0  2  0  0  0
   19.0477  -14.1758    0.0000 C   0  0
   21.1763  -11.3277    0.0000 C   0  0  1  0  0  0
   17.6496  -14.1585    0.0000 C   0  0  1  0  0  0
   16.9578  -12.9370    0.0000 C   0  0
   17.6530  -12.5355    0.0000 C   0  0
   21.8784  -10.9263    0.0000 C   0  0
   16.9474  -14.5599    0.0000 C   0  0  1  0  0  0
   16.2522  -13.3384    0.0000 C   0  0
   16.2453  -14.1482    0.0000 C   0  0  2  0  0  0
   16.9474  -15.3732    0.0000 C   0  0
   15.5389  -14.5565    0.0000 C   0  0  2  0  0  0
   16.2384  -15.7746    0.0000 C   0  0
   15.5355  -15.3663    0.0000 C   0  0  2  0  0  0
   14.8402  -14.1482    0.0000 C   0  0
   15.5320  -13.7398    0.0000 C   0  0
   14.8402  -15.7711    0.0000 C   0  0
   14.1305  -14.5565    0.0000 C   0  0
   14.1305  -15.3663    0.0000 C   0  0  2  0  0  0
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  6
 18 14  1  1
 14 19  1  6
 20 15  1  1
 16 21  1  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  1
 25 29  1  1
 26 30  1  0
 27 31  1  0
 30 32  1  0
 30 33  1  6
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  1
 36 39  1  6
 37 40  1  0
 39 41  1  0
 41  1  1  1
 18 20  1  0
 22 25  1  0
 26 24  1  1
 32 31  1  1
 35 36  1  0
 40 41  1  0
M  END
> <Source_Id>
C04716
C08886

> <Synonyms>
(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside
Asparagoside A

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
3145

> <Molecular_Formula>
C33H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.38187

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   11.1427  -16.1381    0.0000 O   0  0
   12.3556  -15.4384    0.0000 C   0  0
   13.5683  -16.1381    0.0000 C   0  0
   14.7811  -15.4384    0.0000 C   0  0
   15.9939  -16.1381    0.0000 C   0  0
   17.2065  -15.4384    0.0000 C   0  0
   18.4193  -16.1381    0.0000 C   0  0
   19.6321  -15.4384    0.0000 C   0  0
   20.8449  -16.1381    0.0000 C   0  0
   22.0576  -15.4384    0.0000 C   0  0
   12.3556  -14.0390    0.0000 O   0  0
   23.4570  -15.4384    0.0000 C   0  0
   24.6698  -16.1381    0.0000 C   0  0
   25.8826  -15.4384    0.0000 C   0  0
   27.0953  -16.1381    0.0000 C   0  0  2  0  0  0
   28.3081  -15.4384    0.0000 C   0  0
   29.5209  -16.1381    0.0000 C   0  0
   30.7325  -15.4380    0.0000 C   0  0
   31.9457  -16.1379    0.0000 C   0  0
   33.1578  -15.4375    0.0000 C   0  0
   27.0953  -17.5374    0.0000 O   0  0
   28.3081  -18.2371    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  6
 21 22  1  0
M  END
> <Source_Id>
C04717
HMDB03871
LMFA01040001

> <Synonyms>
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
 (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate
 13(S)-HPODE
 13S-Hydroperoxy-9Z,11E-octadecadienoic acid
13-L-Hydroperoxylinoleic acid
LMFA01040001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid

> <Canonical_Smiles>
CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
3146

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    5.3538  -13.5340    0.0000 C   0  0
    6.1769  -13.7286    0.0000 O   0  0
    4.6764  -14.0330    0.0000 O   0  0
    5.1704  -14.2303    0.0000 C   0  0
    5.3392  -12.6551    0.0000 C   0  0
    6.5392  -14.4651    0.0000 C   0  0
    4.6729  -14.8604    0.0000 C   0  0
    5.5447  -14.9238    0.0000 C   0  0
    6.1657  -15.2041    0.0000 C   0  0
    7.3929  -14.4695    0.0000 C   0  0
    7.2166  -15.1059    0.0000 C   0  0
    5.3323  -15.3740    0.0000 C   0  0
    3.8987  -15.2068    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8  9  1  0
  9 12  1  0
M  END
> <Source_Id>
C04718

> <Synonyms>
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one

> <Canonical_Smiles>
CC1(C)OC2(C)CCC1CC(=O)O2

> <MMDid>
3147

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   16.2288  -17.9213    0.0000 C   0  0
   16.2351  -19.3376    0.0000 C   0  0
   15.0040  -17.2133    0.0000 C   0  0
   17.4537  -17.1941    0.0000 C   0  0
   15.0105  -20.0393    0.0000 C   0  0
   17.4791  -20.0393    0.0000 C   0  0
   13.7856  -17.9278    0.0000 C   0  0
   14.9977  -15.8990    0.0000 O   0  0
   18.6976  -17.8959    0.0000 C   0  0
   17.4028  -15.8800    0.0000 O   0  0
   13.7856  -19.3312    0.0000 C   0  0
   15.0105  -21.4237    0.0000 O   0  0
   18.7167  -19.3249    0.0000 C   0  0
   12.5672  -17.2324    0.0000 C   0  0
   19.8905  -17.1878    0.0000 O   0  0
   12.5672  -20.0393    0.0000 C   0  0
   11.3678  -17.9278    0.0000 C   0  0
   21.0898  -16.4924    0.0000 C   0  0  2  0  0  0
   11.3678  -19.3312    0.0000 C   0  0
   22.3082  -17.2068    0.0000 C   0  0  2  0  0  0
   21.0898  -15.0954    0.0000 C   0  0  1  0  0  0
   23.5076  -16.4924    0.0000 C   0  0  2  0  0  0
   22.3082  -18.5912    0.0000 O   0  0
   22.3082  -14.4000    0.0000 O   0  0
   19.8905  -14.3936    0.0000 O   0  0
   23.5076  -15.0954    0.0000 C   0  0  2  0  0  0
   24.7132  -17.1813    0.0000 O   0  0
   24.7132  -14.4000    0.0000 C   0  0
   24.7132  -13.0094    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  2  0
 18 15  1  1
 16 19  2  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 21 25  1  6
 22 26  1  0
 22 27  1  6
 26 28  1  6
 28 29  1  0
  7 11  2  0
  9 13  1  0
 17 19  1  0
 24 26  1  0
M  END
> <Source_Id>
C04719

> <Synonyms>
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O)[C@H]1O

> <MMDid>
3148

> <Molecular_Formula>
C20H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.095085

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.6489  -15.8204    0.0000 C   0  0
   18.6431  -17.2194    0.0000 C   0  0
   17.4367  -15.1152    0.0000 C   0  0
   19.8614  -15.1210    0.0000 O   0  0
   19.8497  -17.9246    0.0000 N   0  0
   17.4367  -17.9188    0.0000 C   0  0
   16.2243  -15.8204    0.0000 C   0  0
   21.0737  -15.8264    0.0000 C   0  0
   21.0679  -17.2310    0.0000 C   0  0
   19.8788  -19.4578    0.0000 O   0  0
   16.2243  -17.2194    0.0000 C   0  0
   15.0061  -15.1152    0.0000 O   0  0
   22.2919  -15.1269    0.0000 O   0  0
   22.2686  -17.9246    0.0000 O   0  0
   13.6420  -15.9430    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 12 15  1  0
  7 11  1  0
  8  9  1  0
M  END
> <Source_Id>
C04720
CPD-6366
24-ETC-14-BENZOXAZIN
DB02185

> <Synonyms>
DIMBOA
 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one
DIMBOA
2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
DIMBOA

> <Canonical_Smiles>
COc1ccc2N(O)C(=O)C(O)Oc2c1

> <MMDid>
3149

> <Molecular_Formula>
C9H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.048074

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   16.6019  -18.2514    0.0000 C   0  0  1  0  0  0
   15.4159  -18.9397    0.0000 C   0  0  1  0  0  0
   16.6082  -16.8810    0.0000 C   0  0  1  0  0  0
   18.9987  -18.2575    0.0000 C   0  0
   14.2362  -18.2635    0.0000 C   0  0  1  0  0  0
   15.4222  -20.3039    0.0000 C   0  0
   17.7942  -16.1927    0.0000 C   0  0  2  0  0  0
   15.4099  -16.2050    0.0000 C   0  0  2  0  0  0
   16.5896  -15.2095    0.0000 C   0  0
   18.9741  -16.8870    0.0000 C   0  0
   13.0623  -18.9520    0.0000 C   0  0  2  0  0  0
   14.2239  -16.8933    0.0000 C   0  0
   14.2422  -20.9798    0.0000 C   0  0
   17.7512  -14.8223    0.0000 C   0  0  2  0  0  0
   14.4511  -15.5325    0.0000 O   0  0
   13.0623  -20.2976    0.0000 C   0  0  2  0  0  0
   11.8886  -18.2821    0.0000 C   0  0
   12.7059  -17.6553    0.0000 C   0  0
   18.9126  -14.1586    0.0000 C   0  0
   16.5959  -14.0063    0.0000 C   0  0
   11.8886  -20.9859    0.0000 C   0  0
   10.7333  -18.9520    0.0000 C   0  0
   20.0680  -14.8285    0.0000 C   0  0
   10.7333  -20.2976    0.0000 C   0  0  1  0  0  0
   21.2294  -14.1647    0.0000 C   0  0
    9.5719  -20.9613    0.0000 O   0  0
   22.5260  -14.9452    0.0000 N   0  0
   21.2294  -12.8313    0.0000 O   0  0
   24.2406  -14.1034    0.0000 C   0  0
   25.2484  -14.9390    0.0000 C   0  0
   25.2667  -16.2050    0.0000 O   0  0
   26.3668  -14.2693    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
  8 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 14 19  1  0
 14 20  1  1
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C04721
LMST05030002

> <Synonyms>
3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine
LMST05030002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine

> <Canonical_Smiles>
C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
3150

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   16.8755  -18.6105    0.0000 C   0  0
   18.0812  -17.9108    0.0000 C   0  0
   15.6760  -17.9172    0.0000 C   0  0
   16.8880  -20.0349    0.0000 C   0  0  1  0  0  0
   18.0873  -16.5178    0.0000 C   0  0  1  0  0  0
   20.4864  -17.9233    0.0000 C   0  0
   14.4828  -18.6169    0.0000 C   0  0  2  0  0  0
   15.6635  -16.5303    0.0000 C   0  0
   15.6821  -20.6784    0.0000 C   0  0
   18.0125  -20.7345    0.0000 O   0  0
   19.2932  -15.8243    0.0000 C   0  0
   16.8692  -15.8243    0.0000 C   0  0  2  0  0  0
   18.0748  -14.8058    0.0000 C   0  0
   20.4989  -16.5303    0.0000 C   0  0
   14.4828  -19.9912    0.0000 C   0  0  2  0  0  0
   13.2896  -17.9358    0.0000 C   0  0
   14.4765  -17.2550    0.0000 C   0  0
   19.2993  -14.4625    0.0000 C   0  0  1  0  0  0
   15.7620  -15.3498    0.0000 O   0  0
   13.2896  -20.6847    0.0000 C   0  0
   12.1151  -18.6105    0.0000 C   0  0
   20.4800  -13.7878    0.0000 C   0  0
   18.0548  -13.6415    0.0000 C   0  0
   12.1088  -19.9850    0.0000 C   0  0  1  0  0  0
   21.6545  -14.4750    0.0000 C   0  0
   10.9281  -20.6597    0.0000 O   0  0
   21.6484  -15.8305    0.0000 C   0  0
   23.0102  -15.8368    0.0000 C   0  0
   23.6911  -14.6561    0.0000 C   0  0
   23.6849  -17.0113    0.0000 C   0  0
   25.0467  -14.6623    0.0000 O   0  0
   23.0102  -13.4816    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C04722

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate
 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
3151

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   31.8500  -14.0700    0.0000 C   0  0
   31.4300  -12.7400    0.0000 C   0  0
   33.2500  -14.0700    0.0000 C   0  0
   31.0100  -15.2600    0.0000 Cl  0  0
   32.5500  -11.9700    0.0000 O   0  0
   30.1000  -12.3200    0.0000 O   0  0
   33.6700  -12.7400    0.0000 C   0  0
   35.0000  -12.3200    0.0000 C   0  0
   35.2800  -10.9200    0.0000 C   0  0
   36.6100  -10.5000    0.0000 O   0  0
   34.2300  -10.0100    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C04729

> <Synonyms>
trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
 trans-2-Chlorodienelactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide

> <Canonical_Smiles>
OC(=O)\C=C\1/OC(=O)C(=C1)Cl

> <MMDid>
3152

> <Molecular_Formula>
C6H3ClO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.97198771

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.7315  -17.3289    0.0000 C   0  0
   17.7252  -18.6824    0.0000 C   0  0
   18.9168  -16.6364    0.0000 C   0  0
   16.5526  -16.6364    0.0000 C   0  0
   16.5462  -19.3624    0.0000 C   0  0
   18.8918  -19.3624    0.0000 C   0  0
   18.9168  -15.2640    0.0000 C   0  0
   16.5526  -15.2640    0.0000 C   0  0
   16.5337  -20.7161    0.0000 C   0  0
   18.8980  -20.7161    0.0000 C   0  0
   17.7315  -14.5840    0.0000 N   0  0
   17.7190  -21.3960    0.0000 C   0  0
   19.4345  -14.0102    0.0000 C   0  0
   17.6801  -13.0932    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
  8 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C04731

> <Synonyms>
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide

> <Canonical_Smiles>
CN1(=O)CCC(=CC1)c2ccccc2

> <MMDid>
3153

> <Molecular_Formula>
C12H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.115364

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   18.0496  -15.8337    0.0000 C   0  0
   18.0496  -14.4037    0.0000 C   0  0
   19.5314  -15.9311    0.0000 N   0  0
   16.8147  -16.5550    0.0000 N   0  0
   16.8147  -13.6954    0.0000 C   0  0
   19.2715  -13.6888    0.0000 N   0  0
   18.7385  -17.0230    0.0000 C   0  0
   15.5863  -15.8337    0.0000 C   0  0
   15.5863  -14.4037    0.0000 N   0  0
   16.8082  -12.2850    0.0000 O   0  0
   19.2779  -17.9524    0.0000 C   0  0
   14.3580  -16.5356    0.0000 O   0  0
   20.5062  -18.6543    0.0000 C   0  0
   18.0560  -18.6609    0.0000 O   0  0
   20.5062  -20.0647    0.0000 C   0  0
   21.7282  -17.9460    0.0000 O   0  0
   21.7348  -20.7732    0.0000 C   0  0
   19.2845  -20.7796    0.0000 O   0  0
   21.7348  -22.1834    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  8 12  2  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
  8  9  1  0
M  END
> <Source_Id>
C04732
HMDB11106
AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE

> <Synonyms>
4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine
 4-(1-D-Ribitylamino)-5-aminouracil
5-Amino-6-ribitylamino uracil
5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine

> <Canonical_Smiles>
NC1=C(NCC(O)C(O)C(O)CO)NC(=O)NC1=O

> <MMDid>
3154

> <Molecular_Formula>
C9H16N4O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.106986

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   19.8538  -16.5561    0.0000 C   0  0  2  0  0  0
   19.8538  -15.1509    0.0000 C   0  0  2  0  0  0
   18.6466  -17.2462    0.0000 O   0  0
   21.0547  -17.2652    0.0000 C   0  0  1  0  0  0
   21.0547  -14.4548    0.0000 O   0  0
   18.6531  -14.4548    0.0000 C   0  0
   17.4457  -17.9488    0.0000 C   0  0  2  0  0  0
   22.2747  -16.5561    0.0000 C   0  0  2  0  0  0
   21.0547  -18.6577    0.0000 O   0  0
   22.2747  -15.1509    0.0000 C   0  0  2  0  0  0
   18.6531  -13.0686    0.0000 O   0  0
   17.3308  -15.1829    0.0000 O   0  0
   16.2257  -17.2525    0.0000 O   0  0
   17.4457  -19.3540    0.0000 C   0  0  1  0  0  0
   23.4821  -17.2462    0.0000 O   0  0
   23.4756  -14.4548    0.0000 O   0  0
   15.0247  -17.9488    0.0000 C   0  0
   16.2257  -20.0629    0.0000 C   0  0  2  0  0  0
   18.6466  -20.0439    0.0000 O   0  0
   15.0247  -19.3540    0.0000 C   0  0
   13.8175  -17.2525    0.0000 C   0  0
   16.2194  -21.4491    0.0000 O   0  0
   13.8175  -15.8600    0.0000 O   0  0
   12.6166  -17.9488    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  1  6
 10 16  1  1
 13 17  1  0
 14 18  1  0
 14 19  1  6
 17 20  2  0
 17 21  1  0
 18 22  1  1
 21 23  1  0
 21 24  2  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C04733

> <Synonyms>
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate

> <Canonical_Smiles>
O[C@@H]1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
3155

> <Molecular_Formula>
C12H16O12

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.06418

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   19.7152  -16.9504    0.0000 N   0  0
   18.7553  -18.1793    0.0000 C   0  0  2  0  0  0
   21.1169  -16.9504    0.0000 C   0  0
   19.2928  -15.6192    0.0000 C   0  0
   17.6223  -17.3663    0.0000 O   0  0
   18.3200  -19.5104    0.0000 C   0  0  1  0  0  0
   21.5457  -15.6192    0.0000 C   0  0
   21.9362  -18.0768    0.0000 N   0  0
   20.4129  -14.8127    0.0000 N   0  0
   16.5024  -18.1793    0.0000 C   0  0  1  0  0  0
   16.9248  -19.5104    0.0000 C   0  0  1  0  0  0
   19.1393  -20.6369    0.0000 O   0  0
   22.8642  -15.1840    0.0000 C   0  0
   21.3665  -19.3504    0.0000 C   0  0
   15.1775  -17.7440    0.0000 C   0  0
   16.0990  -20.6369    0.0000 O   0  0
   23.9010  -16.1120    0.0000 N   0  0
   23.1458  -13.8207    0.0000 O   0  0
   22.1921  -20.4706    0.0000 O   0  0
   14.8960  -16.3807    0.0000 O   0  0
   13.5006  -16.3807    0.0000 P   0  0
   12.1054  -16.3807    0.0000 O   0  0
   13.5006  -14.9855    0.0000 O   0  0
   13.4878  -17.7696    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  1  0
 10 15  1  1
 11 16  1  6
 13 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  7  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C04734
HMDB01439

> <Synonyms>
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide
 5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide
 5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide
 5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
 FAICAR
Phosphoribosyl formamidocarboxamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1NC=O

> <MMDid>
3156

> <Molecular_Formula>
C10H15N4O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.057668

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
   52.1019  -31.8299    0.0000 C   0  0  2  0  0  0
   52.1019  -33.2017    0.0000 C   0  0  1  0  0  0
   50.9170  -31.1501    0.0000 O   0  0
   53.2743  -31.1440    0.0000 O   0  0
   50.9170  -33.8938    0.0000 C   0  0  2  0  0  0
   53.9913  -34.3179    0.0000 N   0  0
   49.7385  -31.8299    0.0000 C   0  0  1  0  0  0
   54.6400  -31.1501    0.0000 P   0  0
   49.7385  -33.2017    0.0000 C   0  0  1  0  0  0
   50.9109  -35.2471    0.0000 O   0  0
   55.6314  -33.6944    0.0000 C   0  0
   48.5660  -31.1501    0.0000 C   0  0
   55.9930  -31.1501    0.0000 O   0  0
   54.6400  -29.7907    0.0000 O   0  0
   54.6400  -32.5033    0.0000 O   0  0
   48.5598  -33.8752    0.0000 O   0  0
   50.9045  -36.6066    0.0000 C   0  0
   56.8038  -34.3741    0.0000 C   0  0
   55.6189  -32.3350    0.0000 O   0  0
   48.5660  -29.7907    0.0000 O   0  0
   57.3526  -31.1501    0.0000 P   0  0
   52.0769  -37.2863    0.0000 C   0  0
   49.7323  -37.2863    0.0000 O   0  0
   58.7057  -31.1562    0.0000 O   0  0
   57.3526  -29.7907    0.0000 O   0  0
   57.3463  -32.5033    0.0000 O   0  0
   53.2555  -36.6066    0.0000 C   0  0
   58.9988  -32.4784    0.0000 C   0  0
   54.4279  -37.2863    0.0000 C   0  0
   53.2555  -35.2471    0.0000 O   0  0
   60.2897  -32.8900    0.0000 C   0  0  1  0  0  0
   55.6003  -36.6066    0.0000 C   0  0
   61.3684  -32.1104    0.0000 O   0  0
   60.7262  -34.1870    0.0000 C   0  0  2  0  0  0
   56.7788  -37.2863    0.0000 C   0  0
   62.4847  -32.9211    0.0000 C   0  0  2  0  0  0
   62.0793  -34.1870    0.0000 C   0  0  2  0  0  0
   59.9341  -35.2909    0.0000 O   0  0
   57.9512  -36.6066    0.0000 C   0  0
   63.5449  -30.7135    0.0000 N   0  0
   62.8838  -35.2846    0.0000 O   0  0
   59.1236  -37.2863    0.0000 C   0  0
   62.3787  -30.0151    0.0000 C   0  0
   64.7423  -30.0151    0.0000 C   0  0
   60.3021  -36.6066    0.0000 C   0  0
   62.3787  -28.6433    0.0000 N   0  0
   61.2000  -30.6824    0.0000 O   0  0
   64.7423  -28.6433    0.0000 C   0  0
   61.4745  -37.2863    0.0000 C   0  0
   63.5511  -27.9635    0.0000 C   0  0
   62.6468  -36.6066    0.0000 C   0  0
   63.5449  -26.6041    0.0000 O   0  0
   63.8256  -37.2863    0.0000 C   0  0
   64.9978  -36.6066    0.0000 C   0  0
   66.1765  -37.2863    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  2  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 24 28  1  0
 27 29  1  0
 27 30  1  0
 31 28  1  1
 29 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  6
 35 39  1  0
 36 40  1  1
 37 41  1  6
 39 42  1  0
 40 43  1  0
 40 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  2  0
 44 48  2  0
 45 49  1  0
 46 50  1  0
 49 51  1  0
 50 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
  7  9  1  0
 36 37  1  0
 48 50  1  0
M  END
> <Source_Id>
C04738

> <Synonyms>
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine
 UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C

> <MMDid>
3157

> <Molecular_Formula>
C31H53N3O19P2

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.274856

$$$$

  SciTegic01210910582D

 54 57  0  0  1  0            999 V2000
    4.7862   -0.6379    0.0000 C   0  0  2  0  0  0
    5.3379    0.5103    0.0000 N   0  0
    4.2069   -0.2172    0.0000 O   0  0
    4.5759   -1.2966    0.0000 C   0  0  1  0  0  0
    4.7310    0.8724    0.0000 C   0  0
    5.9586    0.8724    0.0000 C   0  0
    3.6448   -0.6241    0.0000 C   0  0  1  0  0  0
    3.8724   -1.2966    0.0000 C   0  0  1  0  0  0
    4.9966   -1.8690    0.0000 O   0  0
    4.7310    1.5862    0.0000 N   0  0
    4.1172    0.5241    0.0000 O   0  0
    5.9586    1.5862    0.0000 C   0  0
    2.9724   -0.4103    0.0000 C   0  0
    3.4586   -1.8724    0.0000 O   0  0
    5.3414    1.9414    0.0000 C   0  0
    2.8241    0.2793    0.0000 O   0  0
    5.3379    2.6448    0.0000 O   0  0
    2.1172    0.2828    0.0000 P   0  0
    1.4103    0.2828    0.0000 O   0  0
    2.1172    0.9862    0.0000 O   0  0
    2.1138   -0.4241    0.0000 O   0  0
    0.7034    0.2828    0.0000 P   0  0
   -0.0034    0.2828    0.0000 O   0  0
    0.7034    0.9862    0.0000 O   0  0
    0.7034   -0.4241    0.0000 O   0  0
   -0.6103    0.0034    0.0000 C   0  0  1  0  0  0
   -0.6103   -0.7103    0.0000 C   0  0  1  0  0  0
   -1.2310    0.2828    0.0000 O   0  0
   -1.2276   -1.0690    0.0000 C   0  0  2  0  0  0
    0.2483   -1.1276    0.0000 N   0  0
   -1.8379    0.0034    0.0000 C   0  0  1  0  0  0
   -1.8379   -0.7103    0.0000 C   0  0  1  0  0  0
   -1.2310   -1.7759    0.0000 O   0  0
    0.2517   -1.8345    0.0000 C   0  0
   -2.4552    0.2828    0.0000 C   0  0
   -2.4517   -1.0586    0.0000 O   0  0
   -0.3621   -2.1862    0.0000 C   0  0
    0.8655   -2.1828    0.0000 O   0  0
   -2.4552    0.9862    0.0000 O   0  0
   -3.1586    0.9862    0.0000 P   0  0
   -3.8621    0.9862    0.0000 O   0  0
   -3.1621    1.6931    0.0000 O   0  0
   -3.1586    0.2828    0.0000 O   0  0
   -4.4724    0.6310    0.0000 C   0  0  2  0  0  0
   -5.0931    0.9828    0.0000 O   0  0
   -4.4724   -0.0828    0.0000 C   0  0  1  0  0  0
   -5.7035    0.6310    0.0000 C   0  0  1  0  0  0
   -5.0931   -0.4448    0.0000 C   0  0  2  0  0  0
   -3.8621   -0.4345    0.0000 O   0  0
   -5.7035   -0.0828    0.0000 C   0  0  1  0  0  0
   -6.3138    0.9828    0.0000 C   0  0
   -5.0931   -1.1483    0.0000 O   0  0
   -6.3172   -0.4310    0.0000 O   0  0
   -6.3138    1.6897    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 44 41  1  1
 44 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  6
 47 50  1  0
 47 51  1  1
 48 52  1  1
 50 53  1  1
 51 54  1  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
 48 50  1  0
M  END
> <Source_Id>
C04739

> <Synonyms>
UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O

> <MMDid>
3158

> <Molecular_Formula>
C23H38N3O25P3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.100733

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   23.5830  -17.4951    0.0000 C   0  0  2  0  0  0
   23.5770  -18.9049    0.0000 C   0  0  2  0  0  0
   22.2430  -17.0640    0.0000 C   0  0
   24.7947  -16.7901    0.0000 C   0  0
   22.2604  -19.3360    0.0000 C   0  0  1  0  0  0
   24.7947  -19.5983    0.0000 C   0  0
   21.4215  -18.2057    0.0000 C   0  0
   21.8061  -15.7356    0.0000 O   0  0
   26.0066  -17.4951    0.0000 C   0  0
   21.8409  -20.6703    0.0000 O   0  0
   26.0066  -18.9049    0.0000 C   0  0
   27.2243  -16.7901    0.0000 C   0  0
   27.2243  -19.5983    0.0000 C   0  0  2  0  0  0
   28.4301  -17.4951    0.0000 C   0  0
   28.4360  -18.9049    0.0000 C   0  0
   27.2243  -21.0023    0.0000 O   0  0
   29.6477  -16.7901    0.0000 C   0  0
   29.6477  -19.5983    0.0000 C   0  0
   30.8654  -17.4951    0.0000 C   0  0
   30.8654  -18.9049    0.0000 C   0  0
   32.0773  -16.7901    0.0000 C   0  0
   32.0773  -19.5983    0.0000 C   0  0
   33.2890  -17.5009    0.0000 O   0  0
   32.0306  -15.4268    0.0000 O   0  0
   33.2950  -18.9049    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C04741
LMFA03010134

> <Synonyms>
Alprostadil
 Prostaglandin E1
 (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate
LMFA03010134

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Alprostadil

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
3159

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   27.7678  -20.8457    0.0000 C   0  0
   26.4866  -20.8514    0.0000 C   0  0
   28.8660  -21.4892    0.0000 C   0  0
   25.3766  -21.5071    0.0000 C   0  0
   29.9703  -20.8457    0.0000 C   0  0
   24.2606  -20.8634    0.0000 C   0  0
   31.0744  -21.4892    0.0000 C   0  0
   22.9911  -20.8694    0.0000 C   0  0
   32.1787  -20.8457    0.0000 C   0  0
   21.8928  -23.0245    0.0000 C   0  0
   33.2886  -21.4834    0.0000 O   0  0
   32.1787  -19.5703    0.0000 O   0  0
   22.9084  -25.2210    0.0000 C   0  0
   24.1898  -25.2150    0.0000 C   0  0
   25.2880  -24.5655    0.0000 C   0  0
   26.3979  -25.1974    0.0000 C   0  0
   27.6617  -25.1914    0.0000 C   0  0  2  0  0  0
   28.7540  -24.5479    0.0000 C   0  0
   29.8462  -25.1796    0.0000 C   0  0
   30.9387  -24.5418    0.0000 C   0  0
   32.0368  -25.1737    0.0000 C   0  0
   33.1292  -24.5301    0.0000 C   0  0
   28.3070  -26.8103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  6
M  END
> <Source_Id>
C04742
HMDB03876
LMFA03060001

> <Synonyms>
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate
 (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate
 (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid
 15(S)-HETE
15(S)-HETE
LMFA03060001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
3160

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   17.9994  -16.9327    0.0000 C   0  0
   17.9994  -15.5534    0.0000 C   0  0
   19.1844  -17.6286    0.0000 C   0  0
   16.8645  -18.0675    0.0000 N   0  0
   19.1844  -14.8761    0.0000 N   0  0
   16.8207  -14.8761    0.0000 N   0  0
   20.3819  -16.9327    0.0000 N   0  0
   19.1780  -18.9955    0.0000 O   0  0
   15.6858  -17.3778    0.0000 C   0  0
   16.8583  -19.5848    0.0000 C   0  0
   20.3819  -15.5534    0.0000 C   0  0
   14.5008  -18.0549    0.0000 O   0  0
   21.5606  -14.8700    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  9 12  2  0
 11 13  1  0
  7 11  1  0
M  END
> <Source_Id>
C04744

> <Synonyms>
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine

> <Canonical_Smiles>
CN(C=O)c1c(N)nc(N)nc1O

> <MMDid>
3161

> <Molecular_Formula>
C6H9N5O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.075625

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   15.6686  -17.2672    0.0000 C   0  0  1  0  0  0
   16.8538  -17.9461    0.0000 C   0  0
   14.4958  -17.9585    0.0000 C   0  0  2  0  0  0
   15.6563  -15.8907    0.0000 C   0  0
   18.0450  -17.2549    0.0000 C   0  0  1  0  0  0
   16.8351  -19.3534    0.0000 C   0  0
   14.4958  -19.3164    0.0000 C   0  0  1  0  0  0
   13.3170  -17.2856    0.0000 C   0  0
   14.2057  -16.6128    0.0000 C   0  0
   16.8475  -15.1994    0.0000 C   0  0
   18.0511  -15.8784    0.0000 C   0  0  2  0  0  0
   20.4584  -17.2486    0.0000 C   0  0
   15.6810  -19.9953    0.0000 C   0  0
   13.3170  -20.0014    0.0000 C   0  0  1  0  0  0
   12.1505  -17.9585    0.0000 C   0  0
   19.2425  -15.1871    0.0000 C   0  0  2  0  0  0
   17.7979  -14.4856    0.0000 C   0  0
   20.4337  -15.8845    0.0000 C   0  0
   12.1505  -19.3164    0.0000 C   0  0  2  0  0  0
   13.3109  -21.3408    0.0000 C   0  0
   19.2178  -14.0698    0.0000 C   0  0  1  0  0  0
   10.9900  -19.9767    0.0000 O   0  0
   12.2142  -22.0074    0.0000 O   0  0
   14.4774  -22.0136    0.0000 O   0  0
   20.4151  -13.1811    0.0000 C   0  0
   17.7981  -13.2160    0.0000 C   0  0
   21.5755  -13.8539    0.0000 C   0  0
   22.7420  -13.1872    0.0000 C   0  0
   23.9024  -13.8663    0.0000 C   0  0
   25.0629  -13.1995    0.0000 C   0  0
   23.8964  -15.2055    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  6
 16 21  1  0
 19 22  1  1
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  7 13  1  1
 10 11  1  0
 15 19  1  0
 16 18  1  1
M  END
> <Source_Id>
C04746

> <Synonyms>
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O

> <MMDid>
3162

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   19.7356  -16.9708    0.0000 N   0  0
   18.7758  -18.1993    0.0000 C   0  0  2  0  0  0
   21.1369  -16.9708    0.0000 C   0  0
   19.3133  -15.6400    0.0000 C   0  0
   17.6370  -17.3931    0.0000 O   0  0
   18.3408  -19.5302    0.0000 C   0  0  1  0  0  0
   21.5655  -15.6400    0.0000 C   0  0
   21.9557  -18.0969    0.0000 N   0  0
   20.4329  -14.8338    0.0000 N   0  0
   16.5237  -18.1993    0.0000 C   0  0  1  0  0  0
   16.9459  -19.5302    0.0000 C   0  0  1  0  0  0
   19.1597  -20.6563    0.0000 O   0  0
   22.8835  -15.2049    0.0000 C   0  0
   15.1993  -17.7642    0.0000 C   0  0
   16.1205  -20.6563    0.0000 O   0  0
   23.9201  -16.1391    0.0000 O   0  0
   23.1651  -13.8420    0.0000 O   0  0
   14.9176  -16.4015    0.0000 O   0  0
   13.5165  -16.4015    0.0000 P   0  0
   12.1281  -16.4015    0.0000 O   0  0
   13.5229  -15.0130    0.0000 O   0  0
   13.5101  -17.7963    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
 10 14  1  1
 11 15  1  6
 13 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  7  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C04751
HMDB06273

> <Synonyms>
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate
 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate
 1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole
 5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate
 1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole
 5'-Phosphoribosyl-4-carboxy-5-aminoimidazole
 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)O

> <MMDid>
3163

> <Molecular_Formula>
C9H14N3O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.046769

$$$$

  SciTegic01210910582D

 80 84  0  0  1  0            999 V2000
    1.9138    0.2276    0.0000 C   0  0  2  0  0  0
    1.6000   -0.1793    0.0000 C   0  0  1  0  0  0
    2.4138    0.1621    0.0000 O   0  0
    1.7207    0.7034    0.0000 O   0  0
    1.0966   -0.1069    0.0000 C   0  0  2  0  0  0
    1.7931   -0.6517    0.0000 N   0  0
    2.9172    0.0931    0.0000 C   0  0  2  0  0  0
    1.2138    0.7690    0.0000 C   0  0  1  0  0  0
    0.9034    0.3690    0.0000 C   0  0  1  0  0  0
    0.7862   -0.5069    0.0000 O   0  0
    1.4793   -1.0483    0.0000 C   0  0
    3.2276    0.4931    0.0000 C   0  0  2  0  0  0
    3.1103   -0.3828    0.0000 C   0  0  1  0  0  0
    1.0207    1.2379    0.0000 C   0  0
    0.4000    0.4379    0.0000 O   0  0
    1.6724   -1.5207    0.0000 C   0  0
    0.9793   -0.9793    0.0000 O   0  0
    3.7345    0.4276    0.0000 O   0  0
    3.0345    0.9621    0.0000 C   0  0
    3.6138   -0.4552    0.0000 C   0  0  2  0  0  0
    2.7966   -0.7828    0.0000 O   0  0
    1.3310    1.6379    0.0000 O   0  0
   -0.0966    0.5034    0.0000 C   0  0  2  0  0  0
    3.9276   -0.0483    0.0000 C   0  0
    3.3448    1.3621    0.0000 O   0  0
    3.8034   -0.9241    0.0000 N   0  0
   -0.2931    0.9759    0.0000 O   0  0
   -0.4103    0.0966    0.0000 C   0  0  2  0  0  0
    4.4310   -0.1172    0.0000 N   0  0
    3.4931   -1.3241    0.0000 C   0  0
   -0.8000    1.0448    0.0000 C   0  0  1  0  0  0
   -0.9172    0.1690    0.0000 C   0  0  2  0  0  0
   -0.2207   -0.3759    0.0000 O   0  0
    4.6241   -0.5828    0.0000 C   0  0
    3.6828   -1.7931    0.0000 C   0  0
    2.9931   -1.2552    0.0000 O   0  0
   -1.1103    0.6448    0.0000 C   0  0  2  0  0  0
   -0.9931    1.5138    0.0000 C   0  0
   -1.2276   -0.1414    0.0000 O   0  0
    5.1241   -0.6517    0.0000 C   0  0
    4.3138   -0.9862    0.0000 O   0  0
   -1.6103    0.7103    0.0000 O   0  0
   -0.6828    1.9138    0.0000 O   0  0
    5.3172   -1.1207    0.0000 C   0  0  2  0  0  0
   -2.0483    0.4586    0.0000 C   0  0  2  0  0  0
    5.0069   -1.5207    0.0000 N   0  0
    5.8207   -1.1897    0.0000 C   0  0
   -2.4931    0.7103    0.0000 O   0  0
   -2.0483   -0.0552    0.0000 C   0  0  2  0  0  0
    5.2000   -1.9897    0.0000 C   0  0
    6.1310   -0.7862    0.0000 N   0  0
    6.0138   -1.6586    0.0000 O   0  0
   -2.9345    0.4586    0.0000 C   0  0  1  0  0  0
   -2.4931   -0.3138    0.0000 C   0  0  2  0  0  0
   -1.6759   -0.4483    0.0000 O   0  0
    5.7035   -2.0586    0.0000 C   0  0
    4.8897   -2.3931    0.0000 O   0  0
   -2.9345   -0.0552    0.0000 C   0  0  2  0  0  0
   -3.3724    0.7103    0.0000 C   0  0
   -2.4966   -0.8207    0.0000 O   0  0
   -3.3724   -0.3069    0.0000 O   0  0
   -3.3724    1.2172    0.0000 O   0  0
   -3.8793    1.2172    0.0000 P   0  0
   -4.3862    1.2172    0.0000 O   0  0
   -3.8793    1.7241    0.0000 O   0  0
   -3.8793    0.7103    0.0000 O   0  0
   -4.8241    0.9621    0.0000 C   0  0  1  0  0  0
   -4.8241    0.4483    0.0000 C   0  0  1  0  0  0
   -5.2690    1.2138    0.0000 O   0  0
   -5.2690    0.1897    0.0000 C   0  0  2  0  0  0
   -4.4069   -0.0862    0.0000 N   0  0
   -5.7069    0.9621    0.0000 C   0  0  1  0  0  0
   -5.7069    0.4483    0.0000 C   0  0  1  0  0  0
   -5.2690   -0.3172    0.0000 O   0  0
   -4.4172   -0.5966    0.0000 C   0  0
   -6.1448    1.2138    0.0000 C   0  0
   -6.1448    0.1966    0.0000 O   0  0
   -3.9828   -0.8586    0.0000 C   0  0
   -4.8586   -0.8379    0.0000 O   0  0
   -6.1448    1.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  2  0
 37 42  1  6
 38 43  1  0
 40 44  1  0
 45 42  1  1
 44 46  1  1
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 47 51  1  0
 47 52  2  0
 48 53  1  0
 49 54  1  0
 49 55  1  1
 50 56  1  0
 50 57  2  0
 53 58  1  0
 53 59  1  1
 54 60  1  1
 58 61  1  6
 59 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  2  0
 67 64  1  1
 67 68  1  0
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 72  1  0
 70 73  1  0
 70 74  1  1
 71 75  1  0
 72 76  1  1
 73 77  1  6
 75 78  1  0
 75 79  2  0
 76 80  1  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
 54 58  1  0
 72 73  1  0
M  END
> <Source_Id>
C04755

> <Synonyms>
Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose

> <Canonical_Smiles>
CC(=O)N[C@@H](CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](COP(=O)(O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C
@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)C(=O)N

> <MMDid>
3164

> <Molecular_Formula>
C42H71N6O31P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1186.390146

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   14.0347  -16.3885    0.0000 C   0  0  2  0  0  0
   14.0412  -17.7872    0.0000 C   0  0  2  0  0  0
   12.6876  -15.9630    0.0000 C   0  0  2  0  0  0
   15.2466  -15.6794    0.0000 C   0  0
   12.7068  -18.2321    0.0000 C   0  0
   15.3231  -18.6299    0.0000 C   0  0
   11.8817  -17.1168    0.0000 C   0  0
   12.2363  -14.6350    0.0000 O   0  0
   16.4585  -16.3819    0.0000 C   0  0
   12.2879  -19.5728    0.0000 O   0  0
   16.5414  -17.9272    0.0000 C   0  0
   18.0185  -16.3819    0.0000 C   0  0
   17.7534  -18.6299    0.0000 C   0  0
   19.2305  -15.6794    0.0000 C   0  0
   18.9653  -17.9272    0.0000 C   0  0
   17.7534  -19.9651    0.0000 O   0  0
   20.4488  -16.3819    0.0000 C   0  0
   20.1836  -18.6299    0.0000 C   0  0
   21.6607  -15.6794    0.0000 C   0  0
   21.3955  -17.9272    0.0000 C   0  0
   22.8724  -16.3819    0.0000 C   0  0
   22.6072  -18.6299    0.0000 C   0  0
   24.0844  -15.6729    0.0000 O   0  0
   22.8790  -17.5552    0.0000 O   0  0
   23.8257  -17.9272    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C04758

> <Synonyms>
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
3165

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910582D

 79 85  0  0  1  0            999 V2000
    4.5586   -2.0345    0.0000 C   0  0
    4.0966   -1.7621    0.0000 C   0  0
    5.0207   -1.7690    0.0000 C   0  0
    4.5517   -2.5207    0.0000 C   0  0  1  0  0  0
    4.0931   -1.2276    0.0000 C   0  0  1  0  0  0
    3.1793   -1.7724    0.0000 C   0  0
    5.4793   -2.0379    0.0000 C   0  0  2  0  0  0
    5.0103   -1.2172    0.0000 C   0  0
    5.0172   -2.8310    0.0000 C   0  0
    4.1172   -2.8517    0.0000 O   0  0
    3.6276   -0.9586    0.0000 C   0  0
    4.5621   -0.9621    0.0000 C   0  0  2  0  0  0
    4.1000   -0.7034    0.0000 C   0  0
    3.1759   -1.2138    0.0000 C   0  0
    5.4793   -2.5655    0.0000 C   0  0  2  0  0  0
    5.9379   -1.7759    0.0000 C   0  0
    5.4828   -1.5138    0.0000 C   0  0
    3.6276   -0.4345    0.0000 C   0  0  1  0  0  0
    4.6931   -0.4552    0.0000 O   0  0
    5.9379   -2.8345    0.0000 C   0  0
    6.3931   -2.0379    0.0000 C   0  0
    3.1724   -0.1759    0.0000 C   0  0
    4.0793   -0.1724    0.0000 C   0  0
    6.3931   -2.5655    0.0000 C   0  0  1  0  0  0
    2.7207   -0.4379    0.0000 C   0  0
    6.8483   -2.8276    0.0000 O   0  0
    2.7207   -0.9621    0.0000 C   0  0
    2.1966   -0.9621    0.0000 C   0  0
    1.9345   -0.5069    0.0000 C   0  0
    1.9345   -1.4138    0.0000 C   0  0
    1.4103   -0.5069    0.0000 S   0  0
    2.1966   -0.0552    0.0000 O   0  0
    0.9621   -0.2483    0.0000 C   0  0
    0.5069   -0.5069    0.0000 C   0  0
    0.0552   -0.2483    0.0000 N   0  0
   -0.4000   -0.5069    0.0000 C   0  0
   -0.8517   -0.2483    0.0000 C   0  0
   -0.4000   -1.0310    0.0000 O   0  0
   -1.3069   -0.5103    0.0000 C   0  0
   -1.7586   -0.2483    0.0000 N   0  0
   -2.2103   -0.5103    0.0000 C   0  0
   -2.6655   -0.2483    0.0000 C   0  0
   -2.2103   -1.0310    0.0000 O   0  0
   -3.4483   -0.5172    0.0000 C   0  0
   -2.6655    0.2759    0.0000 O   0  0
   -3.9034   -0.2552    0.0000 C   0  0
   -3.4621   -0.9621    0.0000 C   0  0
   -3.4621    0.0448    0.0000 C   0  0
   -4.3552   -0.5172    0.0000 O   0  0
   -4.9000   -0.5276    0.0000 P   0  0
   -4.9034    0.5379    0.0000 O   0  0
   -4.9103   -1.1483    0.0000 O   0  0
   -5.4241   -0.5172    0.0000 O   0  0
   -4.9034    1.6483    0.0000 P   0  0
   -4.0207    1.6379    0.0000 O   0  0
   -4.9000    2.1759    0.0000 O   0  0
   -5.4276    1.6552    0.0000 O   0  0
   -3.3517    1.9966    0.0000 C   0  0
   -2.8621    1.8414    0.0000 C   0  0  2  0  0  0
   -2.6966    1.3414    0.0000 C   0  0  2  0  0  0
   -2.4345    2.1483    0.0000 O   0  0
   -2.1621    1.3414    0.0000 C   0  0  2  0  0  0
   -2.9621    0.9655    0.0000 O   0  0
   -2.0035    1.8345    0.0000 C   0  0  2  0  0  0
   -1.8517    0.9172    0.0000 O   0  0
   -3.5207    0.9690    0.0000 P   0  0
   -1.7862    2.7414    0.0000 N   0  0
   -3.4793    1.4690    0.0000 O   0  0
   -4.0310    0.9586    0.0000 O   0  0
   -3.5241    0.4448    0.0000 O   0  0
   -2.7000    2.7414    0.0000 C   0  0
   -1.7828    3.2724    0.0000 C   0  0
   -2.7000    3.2724    0.0000 C   0  0
   -3.1586    2.4759    0.0000 N   0  0
   -2.2414    3.5379    0.0000 N   0  0
   -3.1586    3.5345    0.0000 C   0  0
   -3.6138    2.7414    0.0000 C   0  0
   -3.6138    3.2724    0.0000 N   0  0
   -3.1621    4.0586    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  6
 11 18  1  0
 12 19  1  1
 15 20  1  1
 16 21  1  0
 18 22  1  0
 18 23  1  1
 20 24  1  0
 22 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 59 58  1  1
 59 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 64  1  0
 62 65  1  6
 63 66  1  0
 64 67  1  1
 66 68  1  0
 66 69  1  0
 66 70  2  0
 67 71  1  0
 67 72  1  0
 71 73  2  0
 71 74  1  0
 72 75  2  0
 73 76  1  0
 74 77  2  0
 76 78  2  0
 76 79  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
 62 64  1  0
 73 75  1  0
 77 78  1  0
M  END
> <Source_Id>
C04760

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6C[C@H](O)[C@]45C

> <MMDid>
3166

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
    0.5517   -0.1276    0.0000 C   0  0  2  0  0  0
   -0.1552    0.2793    0.0000 C   0  0  2  0  0  0
    1.2586    0.2793    0.0000 C   0  0  1  0  0  0
    0.5448   -1.0862    0.0000 O   0  0
   -0.1552    1.0966    0.0000 C   0  0  1  0  0  0
   -0.8621   -0.1276    0.0000 N   0  0
    1.2586    1.0966    0.0000 C   0  0  2  0  0  0
    1.9655   -0.1276    0.0000 O   0  0
   -0.2310   -1.7483    0.0000 C   0  0  1  0  0  0
    0.5517    1.5069    0.0000 C   0  0  2  0  0  0
   -0.8621    1.4966    0.0000 O   0  0
   -1.5690    0.2759    0.0000 C   0  0
    1.9724    1.5069    0.0000 O   0  0
   -0.4862   -2.5655    0.0000 C   0  0  1  0  0  0
   -0.8931   -1.2655    0.0000 O   0  0
    0.5448    2.3241    0.0000 N   0  0
   -2.2759   -0.1310    0.0000 N   0  0
   -1.5690    1.0897    0.0000 N   0  3
    2.7862    1.5069    0.0000 P   0  0
   -1.3000   -2.5655    0.0000 C   0  0  2  0  0  0
    0.0897   -3.1034    0.0000 O   0  0
   -1.5586   -1.7483    0.0000 C   0  0  2  0  0  0
   -0.1586    2.7310    0.0000 C   0  0
    2.7828    0.6897    0.0000 O   0  0
    3.6034    1.5069    0.0000 O   0  0
    2.7828    2.3241    0.0000 O   0  0
   -1.7862   -3.2207    0.0000 C   0  0
   -0.9345   -3.2966    0.0000 O   0  0
   -2.2690   -1.3345    0.0000 C   0  0
   -0.8655    2.3241    0.0000 N   0  0
   -0.1586    3.5483    0.0000 N   0  3
   -2.6034   -3.1310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  0
 10 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 16 23  1  0
 19 24  1  0
 19 25  1  0
 19 26  2  0
 20 27  1  1
 20 28  1  0
 22 29  1  6
 23 30  1  0
 23 31  2  0
 27 32  1  0
  7 10  1  0
 20 22  1  0
M  CHG  2  18   1  31   1
M  END
> <Source_Id>
C04767

> <Synonyms>
O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)[C@H](O)[C@@]1(O)CO

> <MMDid>
3167

> <Molecular_Formula>
C14H31N6O11P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
490.179944

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   18.0559  -18.9715    0.0000 C   0  0
   16.8306  -19.6835    0.0000 C   0  0
   18.0559  -17.5601    0.0000 C   0  0
   19.2621  -19.6643    0.0000 O   0  0
   15.6244  -18.9715    0.0000 C   0  0
   16.8241  -21.0822    0.0000 O   0  0
   16.8306  -16.8607    0.0000 N   0  0
   15.6244  -17.5601    0.0000 C   0  0
   16.8241  -15.4685    0.0000 C   0  0
   18.0302  -14.7694    0.0000 C   0  0  1  0  0  0
   19.2427  -15.4685    0.0000 C   0  0
   18.0302  -13.3771    0.0000 N   0  0
   19.2427  -16.8607    0.0000 O   0  0
   20.4489  -14.7694    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
  7  8  1  0
M  END
> <Source_Id>
C04771
DB01055

> <Synonyms>
(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate
 L-Mimosine
Mimosine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate

> <Canonical_Smiles>
N[C@@H](CN1C=CC(=O)C(=C1)O)C(=O)O

> <MMDid>
3168

> <Molecular_Formula>
C8H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.064058

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.6355  -17.6378    0.0000 C   0  0
   17.3602  -16.8561    0.0000 C   0  0
   19.7900  -16.8561    0.0000 C   0  0
   18.6355  -19.0290    0.0000 C   0  0
   17.3602  -15.4456    0.0000 C   0  0
   16.1483  -17.5421    0.0000 C   0  0
   19.7900  -15.4456    0.0000 C   0  0
   21.0017  -17.5486    0.0000 O   0  0
   17.5637  -19.7214    0.0000 O   0  0
   18.5655  -14.7469    0.0000 N   0  0
   14.9495  -16.8369    0.0000 O   0  0
   16.1483  -18.8697    0.0000 O   0  0
   20.9954  -14.7404    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 10  2  0
M  END
> <Source_Id>
C04773
3-HYDROXY-ETCETERA-CARBOXYLATE

> <Synonyms>
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate
 5-Pyridoxate
3-hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate

> <Canonical_Smiles>
Cc1ncc(C(=O)O)c(CO)c1O

> <MMDid>
3169

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
   -0.1310    0.0414    0.0000 C   0  0  1  0  0  0
    0.5276    0.4241    0.0000 C   0  0  2  0  0  0
   -0.1345   -0.7069    0.0000 O   0  0
   -0.7828    0.4241    0.0000 C   0  0  2  0  0  0
    0.5276    1.1828    0.0000 C   0  0  1  0  0  0
    1.4138   -0.0414    0.0000 N   0  0
   -0.7828   -1.0862    0.0000 C   0  0  2  0  0  0
   -0.7828    1.1828    0.0000 C   0  0  2  0  0  0
   -1.4310    0.0517    0.0000 O   0  0
   -0.1310    1.5552    0.0000 O   0  0
    1.1759    1.5586    0.0000 O   0  0
    1.4172   -0.7931    0.0000 C   0  0
   -1.4414   -0.7103    0.0000 O   0  0
   -0.7828   -1.8448    0.0000 C   0  0  1  0  0  0
   -1.4310    1.5552    0.0000 C   0  0
    1.8172    1.9345    0.0000 C   0  0
    2.0655   -1.1621    0.0000 C   0  0
    0.7655   -1.1655    0.0000 O   0  0
   -2.0897   -1.0862    0.0000 C   0  0  1  0  0  0
   -1.4414   -2.2276    0.0000 C   0  0  2  0  0  0
   -0.1310   -2.2172    0.0000 O   0  0
   -1.4310    2.3069    0.0000 O   0  0
    2.4690    1.5586    0.0000 C   0  0  1  0  0  0
   -2.0897   -1.8448    0.0000 C   0  0  1  0  0  0
   -2.7379   -0.7103    0.0000 C   0  0
   -1.4414   -2.9759    0.0000 O   0  0
    3.1241    1.9345    0.0000 C   0  0
    2.4690    0.8069    0.0000 N   0  0
   -2.7414   -2.2138    0.0000 O   0  0
   -2.7379    0.0414    0.0000 O   0  0
    3.7724    1.5552    0.0000 O   0  0
    3.1241    2.6759    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 16 23  1  0
 19 24  1  0
 19 25  1  1
 20 26  1  1
 23 27  1  0
 23 28  1  1
 24 29  1  1
 25 30  1  0
 27 31  1  0
 27 32  2  0
  8 10  1  0
 20 24  1  0
M  END
> <Source_Id>
C04776

> <Synonyms>
D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
3170

> <Molecular_Formula>
C17H30N2O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.174793

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   21.7499  -16.5076    0.0000 N   0  0
   20.5869  -15.8317    0.0000 C   0  0
   20.5688  -18.2492    0.0000 C   0  0  1  0  0  0
   22.9070  -15.8317    0.0000 C   0  0
   20.5869  -14.4981    0.0000 C   0  0
   19.4299  -16.5136    0.0000 C   0  0
   19.4849  -17.4757    0.0000 O   0  0
   20.1547  -19.5156    0.0000 C   0  0  1  0  0  0
   22.9070  -14.4981    0.0000 N   0  0
   19.4299  -13.8345    0.0000 C   0  0
   18.2790  -15.8317    0.0000 C   0  0
   18.4253  -18.2492    0.0000 C   0  0  1  0  0  0
   18.8272  -19.5156    0.0000 C   0  0  1  0  0  0
   20.9341  -20.5814    0.0000 O   0  0
   18.2790  -14.4981    0.0000 C   0  0
   17.2682  -16.4893    0.0000 C   0  0
   17.1648  -17.8289    0.0000 C   0  0
   18.0415  -20.5814    0.0000 O   0  0
   17.2042  -13.8345    0.0000 C   0  0
   15.9408  -18.7027    0.0000 O   0  0
   14.6072  -18.6905    0.0000 P   0  0
   13.2858  -18.6905    0.0000 O   0  0
   14.6132  -17.3691    0.0000 O   0  0
   14.6011  -20.0179    0.0000 O   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 11 16  1  0
 12 17  1  1
 13 18  1  6
 15 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C04778
HMDB03882

> <Synonyms>
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole
 alpha-Ribazole 5'-phosphate
N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole

> <Canonical_Smiles>
Cc1cc2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2cc1C

> <MMDid>
3171

> <Molecular_Formula>
C14H19N2O7P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.09299

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
    8.3691   -6.9150    0.0000 C   0  0  2  0  0  0
    8.3794   -6.0874    0.0000 C   0  0  1  0  0  0
    7.5794   -7.1633    0.0000 C   0  0
    9.0829   -7.3391    0.0000 C   0  0
    7.5932   -5.8288    0.0000 C   0  0
    9.0932   -5.6736    0.0000 C   0  0
    7.1036   -6.4839    0.0000 C   0  0
    9.8036   -6.9322    0.0000 C   0  0
    7.3725   -5.0253    0.0000 O   0  0
    9.8036   -6.0943    0.0000 C   0  0
   10.5105   -7.3495    0.0000 C   0  0
   10.6346   -6.0943    0.0000 C   0  0
   11.2346   -6.9460    0.0000 C   0  0
   11.3518   -5.6770    0.0000 C   0  0
   11.9415   -7.3633    0.0000 C   0  0
   12.0622   -6.0977    0.0000 C   0  0
   12.6622   -6.9598    0.0000 C   0  0
   13.3691   -7.3805    0.0000 C   0  0
   14.0932   -6.9701    0.0000 C   0  0
   14.8036   -7.3908    0.0000 O   0  0
   14.0898   -6.1426    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5  7  1  0
M  END
> <Source_Id>
C04780
LMFA02010007

> <Synonyms>
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate
 OPC-8:0
LMFA02010007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)O)CCC1=O

> <MMDid>
3172

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    4.8530  -11.4733    0.0000 C   0  0
    5.5783  -11.8866    0.0000 C   0  0
    4.1422  -11.8866    0.0000 C   0  0
    4.8530  -10.6465    0.0000 C   0  0
    5.5783  -12.7203    0.0000 C   0  0
    6.2932  -11.4698    0.0000 C   0  0
    4.1422  -12.7203    0.0000 C   0  0  1  0  0  0
    5.5680  -10.2366    0.0000 O   0  0
    4.1346  -10.2401    0.0000 O   0  0
    4.8530  -13.1405    0.0000 C   0  0  2  0  0  0
    7.0040  -11.8832    0.0000 O   0  0
    6.2857  -10.6465    0.0000 O   0  0
    3.4238  -13.1267    0.0000 O   0  0
    4.8530  -13.9638    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  1
 10 14  1  1
  7 10  1  0
M  END
> <Source_Id>
C04783

> <Synonyms>
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate
 Phthalate-4,5-cis-dihydrodiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate

> <Canonical_Smiles>
O[C@@H]1C=C(C(=O)O)C(=C[C@@H]1O)C(=O)O

> <MMDid>
3173

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
    2.3034    0.8172    0.0000 C   0  0  2  0  0  0
    2.3034    0.0690    0.0000 C   0  0
    2.9517    1.1931    0.0000 C   0  0
    1.6517    1.1931    0.0000 O   0  0
    1.6517   -0.3069    0.0000 C   0  0
    2.9517    1.9448    0.0000 C   0  0
    1.6517    1.9448    0.0000 O   0  0
    1.6517   -1.0552    0.0000 C   0  0
    2.3034    2.3172    0.0000 C   0  0
    1.0035   -1.4310    0.0000 C   0  0
    2.3034    3.0690    0.0000 C   0  0
    0.3552   -1.0552    0.0000 C   0  0
    1.6517    3.4448    0.0000 C   0  0
   -0.2966   -1.4310    0.0000 C   0  0
   -0.9448   -1.0552    0.0000 C   0  0
   -1.5931   -1.4310    0.0000 C   0  0
   -2.2448   -1.0552    0.0000 C   0  0
   -2.8931   -1.4310    0.0000 C   0  0
   -3.5414   -1.0552    0.0000 C   0  0
   -4.1931   -1.4310    0.0000 C   0  0
   -4.8414   -1.0552    0.0000 O   0  0
   -4.1931   -2.1828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source_Id>
C04785
LMFA01040067

> <Synonyms>
13(S)-HPOT
 (9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid
 (9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate
 13(S)-HpOTrE
LMFA01040067

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
13(S)-HPOT

> <Canonical_Smiles>
CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
3174

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910582D

 54 58  0  0  1  0            999 V2000
   23.4047  -15.2915    0.0000 Cl  0  5
   24.7584  -18.2660    0.0000 C   0  0
   24.7524  -19.6584    0.0000 C   0  0
   25.9694  -17.5814    0.0000 C   0  0
   23.5648  -17.5579    0.0000 O   0  3
   23.5531  -20.3428    0.0000 C   0  0
   26.1157  -20.4365    0.0000 O   0  0
   27.1571  -18.2834    0.0000 C   0  0
   25.9694  -16.2006    0.0000 C   0  0
   22.3537  -18.2542    0.0000 C   0  0
   22.3479  -19.6525    0.0000 C   0  0
   27.4554  -21.3374    0.0000 C   0  0  2  0  0  0
   28.3564  -17.5990    0.0000 C   0  0
   27.1746  -15.5162    0.0000 C   0  0
   21.1486  -17.5522    0.0000 C   0  0
   21.1486  -20.3370    0.0000 C   0  0
   27.4087  -22.7241    0.0000 O   0  0
   28.6841  -20.6881    0.0000 C   0  0  1  0  0  0
   28.3681  -16.2183    0.0000 C   0  0
   19.9435  -18.2542    0.0000 C   0  0
   19.9435  -19.6525    0.0000 C   0  0
   21.1486  -21.7353    0.0000 O   0  0
   28.5846  -23.4611    0.0000 C   0  0  2  0  0  0
   29.8600  -21.4251    0.0000 C   0  0  2  0  0  0
   28.7367  -19.3074    0.0000 O   0  0
   29.5733  -15.5279    0.0000 O   0  0
   18.7382  -17.5522    0.0000 O   0  0
   28.5319  -24.8418    0.0000 C   0  0
   29.8074  -22.8118    0.0000 C   0  0  2  0  0  0
   31.0828  -20.7758    0.0000 O   0  0
   27.3736  -25.4853    0.0000 O   0  0
   30.9774  -23.5547    0.0000 O   0  0
   25.9869  -24.6313    0.0000 C   0  0  1  0  0  0
   24.7641  -25.2748    0.0000 C   0  0  1  0  0  0
   26.0397  -23.2448    0.0000 O   0  0
   23.5999  -24.5376    0.0000 C   0  0  1  0  0  0
   24.7173  -26.6555    0.0000 O   0  0
   24.8637  -22.5076    0.0000 C   0  0  2  0  0  0
   23.6467  -23.1628    0.0000 C   0  0  2  0  0  0
   22.4414  -25.2628    0.0000 O   0  0
   24.8463  -21.2609    0.0000 C   0  0
   22.5350  -22.4956    0.0000 O   0  0
   19.9365  -22.4351    0.0000 C   0  0  2  0  0  0
   18.7307  -21.7342    0.0000 O   0  0
   17.5184  -22.4341    0.0000 C   0  0  1  0  0  0
   17.5184  -23.8338    0.0000 C   0  0  2  0  0  0
   18.7307  -24.5337    0.0000 C   0  0  1  0  0  0
   19.9430  -23.8338    0.0000 C   0  0  1  0  0  0
   21.0867  -24.4608    0.0000 O   0  0
   18.7307  -25.9334    0.0000 O   0  0
   16.3062  -24.5337    0.0000 O   0  0
   16.3062  -21.7342    0.0000 C   0  0
   15.0941  -22.4341    0.0000 O   0  0
   29.5639  -18.3070    0.0000 O   0  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  6
 19 26  1  0
 20 27  1  0
 23 28  1  1
 23 29  1  0
 24 30  1  1
 28 31  1  0
 29 32  1  6
 33 31  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  6
 35 38  1  0
 36 39  1  0
 36 40  1  6
 38 41  1  6
 39 42  1  1
 10 11  2  0
 14 19  1  0
 20 21  1  0
 24 29  1  0
 38 39  1  0
 43 22  1  1
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
  3  7  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
  4  8  2  0
 48 49  1  6
  4  9  1  0
 47 50  1  1
  5 10  1  0
 46 51  1  6
  6 11  1  0
 45 52  1  1
 12  7  1  1
 52 53  1  0
  8 13  1  0
 13 54  1  0
M  CHG  2   1  -1   5   1
M  END
> <Source_Id>
C04787

> <Synonyms>
Cyanidin 3-rutinoside-5-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-rutinoside-5-glucoside

> <Canonical_Smiles>
[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
3175

> <Molecular_Formula>
C33H41ClO20

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.18797771

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   15.3479  -16.2381    0.0000 C   0  0  1  0  0  0
   15.3479  -17.6293    0.0000 C   0  0  1  0  0  0
   14.1465  -15.5490    0.0000 O   0  0
   16.5365  -15.5490    0.0000 O   0  0
   14.1465  -18.3310    0.0000 C   0  0  2  0  0  0
   17.0236  -18.6110    0.0000 N   0  0
   12.9515  -16.2381    0.0000 C   0  0  1  0  0  0
   17.9087  -15.5426    0.0000 P   0  0
   12.9515  -17.6293    0.0000 C   0  0  1  0  0  0
   14.1401  -19.6394    0.0000 O   0  0
   17.0236  -19.9832    0.0000 C   0  0
   11.7627  -15.5490    0.0000 C   0  0
   19.2870  -15.5426    0.0000 O   0  0
   17.9087  -14.1706    0.0000 O   0  0
   17.9087  -16.9211    0.0000 O   0  0
   11.7563  -18.3121    0.0000 O   0  0
   15.9748  -20.6724    0.0000 C   0  0
   18.2186  -20.6660    0.0000 O   0  0
   10.5677  -16.2381    0.0000 O   0  0
   20.6212  -14.7522    0.0000 C   0  0
   21.8162  -15.4351    0.0000 C   0  0  2  0  0  0
   21.8162  -16.8261    0.0000 C   0  0  2  0  0  0
   23.0050  -14.7522    0.0000 O   0  0
   23.0050  -17.5281    0.0000 C   0  0  1  0  0  0
   20.6212  -17.5090    0.0000 O   0  0
   24.2127  -15.4351    0.0000 C   0  0  2  0  0  0
   24.2127  -16.8261    0.0000 C   0  0  1  0  0  0
   23.0050  -18.9064    0.0000 O   0  0
   25.4014  -14.7458    0.0000 O   0  0
   25.4079  -17.5154    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 11 17  1  0
 11 18  2  0
 12 19  1  0
 13 20  1  0
 21 20  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  1
 26 29  1  1
 27 30  1  1
  7  9  1  0
 26 27  1  0
M  END
> <Source_Id>
C04789

> <Synonyms>
Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)(O)OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O

> <MMDid>
3176

> <Molecular_Formula>
C14H26NO14P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.109096

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    6.8944  -10.4998    0.0000 C   0  0  2  0  0  0
    6.8909   -9.7033    0.0000 C   0  0  1  0  0  0
    6.2112  -10.8993    0.0000 C   0  0  1  0  0  0
    8.2863  -10.4998    0.0000 C   0  0
    7.5817   -9.2969    0.0000 C   0  0
    6.2001   -9.3072    0.0000 C   0  0
    6.8823   -8.8853    0.0000 C   0  0
    5.5093  -10.5067    0.0000 C   0  0
    6.2147  -11.6985    0.0000 C   0  0
    8.2794   -9.6964    0.0000 C   0  0
    7.5782   -8.4694    0.0000 O   0  0
    5.5058   -9.7110    0.0000 C   0  0
    4.8224  -10.9453    0.0000 O   0  0
    5.5238  -12.1022    0.0000 C   0  0
    5.5169  -12.8978    0.0000 C   0  0
    6.2181  -13.2905    0.0000 C   0  0
    4.8295  -13.2974    0.0000 C   0  0
    6.2181  -14.0973    0.0000 C   0  0
    6.9330  -12.8772    0.0000 O   0  0
    4.8364  -14.1008    0.0000 C   0  0
    5.5307  -14.5003    0.0000 C   0  0
    6.9164  -14.4959    0.0000 O   0  0
    4.1127  -12.8890    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  2  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  5 10  1  0
  8 12  1  0
 20 21  2  0
 18 22  1  0
 17 23  1  0
M  END
> <Source_Id>
C04793
LMST02020062

> <Synonyms>
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
LMST02020062

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

> <Canonical_Smiles>
Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O

> <MMDid>
3177

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   18.2885  -16.5426    0.0000 C   0  0  1  0  0  0
   19.4937  -15.8360    0.0000 C   0  0  2  0  0  0
   18.2823  -18.0515    0.0000 O   0  0
   17.1026  -15.8360    0.0000 C   0  0  1  0  0  0
   19.4937  -14.4480    0.0000 C   0  0  1  0  0  0
   20.6796  -16.5236    0.0000 N   0  0
   17.0262  -18.7392    0.0000 C   0  0  2  0  0  0
   17.1026  -14.4480    0.0000 C   0  0  2  0  0  0
   15.9101  -16.5174    0.0000 O   0  0
   18.2885  -13.7666    0.0000 O   0  0
   20.6796  -13.7604    0.0000 O   0  0
   22.5087  -15.7333    0.0000 C   0  0
   15.8275  -18.0515    0.0000 O   0  0
   17.0262  -20.1271    0.0000 C   0  0  1  0  0  0
   15.9101  -13.7666    0.0000 C   0  0
   23.6946  -16.4208    0.0000 C   0  0
   22.5723  -14.4278    0.0000 O   0  0
   14.6352  -18.7392    0.0000 C   0  0
   15.8275  -20.8275    0.0000 C   0  0  2  0  0  0
   18.2185  -20.8085    0.0000 O   0  0
   15.9101  -12.3914    0.0000 O   0  0
   14.6352  -20.1271    0.0000 C   0  0
   13.4491  -18.0515    0.0000 C   0  0
   15.8213  -22.1965    0.0000 O   0  0
   13.4491  -16.6826    0.0000 O   0  0
   12.2631  -18.7392    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  1
 23 25  1  0
 23 26  2  0
  8 10  1  0
 19 22  1  0
M  END
> <Source_Id>
C04794

> <Synonyms>
3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
3178

> <Molecular_Formula>
C14H21NO11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.111464

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   17.4385  -17.6873    0.0000 C   0  0
   18.6544  -16.9861    0.0000 C   0  0
   17.4385  -19.0771    0.0000 C   0  0
   16.2289  -16.9796    0.0000 C   0  0
   18.6544  -15.5705    0.0000 C   0  0  1  0  0  0
   18.6481  -19.7783    0.0000 C   0  0
   15.0129  -17.6744    0.0000 C   0  0
   19.7933  -14.7214    0.0000 C   0  0
   17.5092  -14.8115    0.0000 N   0  0
   19.8640  -19.0771    0.0000 C   0  0
   18.6481  -21.1745    0.0000 O   0  0
   14.9494  -19.0771    0.0000 O   0  0
   19.8310  -13.3189    0.0000 O   0  0
   20.9449  -15.4998    0.0000 O   0  0
   21.0736  -19.7783    0.0000 O   0  0
   19.8640  -17.7444    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  2  0
M  END
> <Source_Id>
C04796

> <Synonyms>
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde

> <Canonical_Smiles>
N[C@@H](C\C(=C\C=O)\C=C(\O)/C(=O)O)C(=O)O

> <MMDid>
3179

> <Molecular_Formula>
C9H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.058639

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   16.6443  -17.6472    0.0000 C   0  0
   16.6507  -16.2510    0.0000 C   0  0
   17.8603  -18.3550    0.0000 C   0  0
   15.4347  -18.3484    0.0000 C   0  0
   15.8594  -15.0672    0.0000 C   0  0  1  0  0  0
   17.8539  -19.7446    0.0000 C   0  0
   15.4347  -19.7446    0.0000 O   0  0
   16.3290  -13.7290    0.0000 C   0  0
   14.4889  -15.0737    0.0000 N   0  0
   19.0699  -20.4460    0.0000 C   0  0
   15.5248  -12.5837    0.0000 O   0  0
   17.7252  -13.7419    0.0000 O   0  0
   20.2795  -19.7446    0.0000 C   0  0
   19.0699  -21.8486    0.0000 O   0  0
   21.4955  -20.4460    0.0000 O   0  0
   20.2795  -18.3484    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  6 10  2  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C04797

> <Synonyms>
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde

> <Canonical_Smiles>
N[C@@H](C\C(=C\C=C(\O)/C(=O)O)\C=O)C(=O)O

> <MMDid>
3180

> <Molecular_Formula>
C9H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.058639

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   17.9869  -16.8810    0.0000 N   0  0
   19.2001  -17.5742    0.0000 C   0  0
   17.9869  -15.4690    0.0000 C   0  0
   16.7676  -17.5935    0.0000 N   0  0
   19.2064  -18.9733    0.0000 C   0  0
   20.4003  -16.8810    0.0000 C   0  0
   16.7676  -14.7694    0.0000 C   0  0
   19.1936  -14.7694    0.0000 O   0  0
   15.5543  -16.8810    0.0000 C   0  0
   20.4066  -19.6795    0.0000 C   0  0
   17.9934  -19.6730    0.0000 O   0  0
   21.6133  -17.5679    0.0000 C   0  0
   15.5543  -15.4690    0.0000 C   0  0
   16.7610  -13.3765    0.0000 Cl  0  0
   21.6198  -18.9670    0.0000 C   0  0
   20.4131  -21.0722    0.0000 O   0  0
   14.3478  -14.7694    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
  9 13  1  0
 12 15  2  0
M  END
> <Source_Id>
C04798
5-AMINO-4-CHLORO-2-23-DIHYDROXYPHENYL

> <Synonyms>
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone
5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone

> <Canonical_Smiles>
NC1=C(Cl)C(=O)N(N=C1)c2cccc(O)c2O

> <MMDid>
3181

> <Molecular_Formula>
C10H8ClN3O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.02541971

$$$$

  SciTegic01210910582D

 74 76  0  0  1  0            999 V2000
    0.7414    1.6759    0.0000 C   0  0
    0.7414    1.1207    0.0000 C   0  0  1  0  0  0
    0.2586    1.9517    0.0000 O   0  0
    1.2172    1.9517    0.0000 O   0  0
    0.2586    0.8414    0.0000 C   0  0  2  0  0  0
    1.2793    0.6207    0.0000 N   0  0
   -0.2172    1.6759    0.0000 C   0  0  1  0  0  0
    1.7655    1.9517    0.0000 P   0  0
   -0.2172    1.1207    0.0000 C   0  0  1  0  0  0
    0.2586    0.2931    0.0000 O   0  0
    1.2793    0.0724    0.0000 C   0  0
   -0.6931    1.9517    0.0000 O   0  0
    2.3172    1.9517    0.0000 O   0  0
    1.7655    2.5000    0.0000 O   0  0
    1.7655    1.4034    0.0000 O   0  0
   -0.6931    0.8483    0.0000 O   0  0
   -0.2172    0.0172    0.0000 C   0  0
    1.7552   -0.2000    0.0000 C   0  0
    0.8034   -0.2034    0.0000 O   0  0
    2.8655    1.9517    0.0000 P   0  0
   -0.2207   -0.5310    0.0000 C   0  0
   -0.6931    0.2931    0.0000 C   0  0
    3.4138    1.9483    0.0000 O   0  0
    2.8655    2.5000    0.0000 O   0  0
    2.8621    1.4034    0.0000 O   0  0
   -0.8310   -1.0897    0.0000 N   0  0
    0.2552   -0.8069    0.0000 O   0  0
    3.5310    1.4138    0.0000 C   0  0
   -0.8310   -1.7000    0.0000 C   0  0  2  0  0  0
    4.0552    1.2448    0.0000 C   0  0  1  0  0  0
   -1.3552   -1.8793    0.0000 C   0  0
   -0.3690   -2.0103    0.0000 C   0  0
    4.4931    1.5621    0.0000 O   0  0
    4.2310    0.7207    0.0000 C   0  0  2  0  0  0
   -1.8069   -1.4000    0.0000 N   0  0
   -1.3552   -2.4276    0.0000 O   0  0
    4.9448    1.2345    0.0000 C   0  0  2  0  0  0
    4.7793    0.7207    0.0000 C   0  0  2  0  0  0
    3.9103    0.2759    0.0000 O   0  0
   -2.0172   -0.8310    0.0000 C   0  0  2  0  0  0
    5.3724    2.1276    0.0000 N   0  0
    5.1069    0.2793    0.0000 O   0  0
   -2.5483   -0.7034    0.0000 C   0  0
   -1.6035   -0.4793    0.0000 C   0  0
    4.9000    2.4103    0.0000 C   0  0
    5.8552    2.4103    0.0000 C   0  0
   -2.9655   -1.0552    0.0000 C   0  0
   -1.0724   -0.6207    0.0000 O   0  0
   -1.7931    0.0241    0.0000 O   0  0
    4.9000    2.9655    0.0000 N   0  0
    4.4207    2.1379    0.0000 O   0  0
    5.8552    2.9655    0.0000 C   0  0
   -3.4379   -0.7759    0.0000 C   0  0
    5.3759    3.2414    0.0000 C   0  0
   -3.9241   -1.1897    0.0000 N   0  0
   -3.4414   -0.2241    0.0000 O   0  0
    5.3724    3.7897    0.0000 O   0  0
   -3.9207   -1.8931    0.0000 C   0  0  2  0  0  0
   -3.4034   -2.0759    0.0000 C   0  0
   -4.3690   -2.2034    0.0000 C   0  0
   -3.4034   -2.6172    0.0000 N   0  0
   -2.9552   -1.7586    0.0000 O   0  0
   -4.8897   -2.0172    0.0000 C   0  0
   -3.4000   -3.1552    0.0000 C   0  0  1  0  0  0
   -5.2379   -2.4379    0.0000 C   0  0
   -2.8724   -3.3345    0.0000 C   0  0
   -3.8621   -3.4655    0.0000 C   0  0
   -5.7448   -2.2552    0.0000 C   0  0
   -2.4276   -3.0172    0.0000 O   0  0
   -2.8724   -3.8828    0.0000 O   0  0
   -5.8897   -1.7276    0.0000 C   0  0
   -6.0966   -2.6724    0.0000 N   0  0
   -6.4207   -1.5862    0.0000 O   0  0
   -5.5000   -1.3379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 23 28  1  0
 29 26  1  1
 30 28  1  1
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  2  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 40 35  1  6
 37 41  1  1
 38 42  1  6
 40 43  1  0
 40 44  1  0
 41 45  1  0
 41 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 45 51  2  0
 46 52  2  0
 47 53  1  0
 50 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  2  0
 58 55  1  6
 58 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  2  0
 60 63  1  0
 64 61  1  1
 63 65  1  0
 64 66  1  0
 64 67  1  0
 65 68  1  0
 66 69  1  0
 66 70  2  0
 68 71  1  0
 68 72  1  0
 71 73  1  0
 71 74  2  0
  7  9  1  0
 37 38  1  0
 52 54  1  0
M  END
> <Source_Id>
C04804

> <Synonyms>
UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala
 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D- alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@H](CCCC(N)C(=O)O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](O)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
3182

> <Molecular_Formula>
C37H58N8O27P2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
8

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1108.288671

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   11.7478   -8.6678    0.0000 C   0  0  2  0  0  0
   10.9996   -8.6712    0.0000 C   0  0
   12.3892   -9.0436    0.0000 C   0  0
   11.7306   -7.4850    0.0000 O   0  0
   10.3513   -9.0540    0.0000 C   0  0
   13.0341   -8.6678    0.0000 C   0  0
    9.6996   -8.6781    0.0000 C   0  0
   13.6789   -9.0436    0.0000 C   0  0
    8.9582   -8.6816    0.0000 C   0  0
   14.3237   -8.6678    0.0000 C   0  0
    8.3168   -9.9402    0.0000 C   0  0
   14.9720   -9.0402    0.0000 O   0  0
   14.3237   -7.9230    0.0000 O   0  0
    8.9099  -11.2230    0.0000 C   0  0
    9.6582  -11.2195    0.0000 C   0  0
   10.2996  -10.8402    0.0000 C   0  0
   10.9478  -11.2092    0.0000 C   0  0
   11.6858  -11.2057    0.0000 C   0  0
   12.3237  -10.8299    0.0000 C   0  0
   12.9616  -11.1988    0.0000 C   0  0
   13.5996  -10.8264    0.0000 C   0  0
   14.2409  -11.1954    0.0000 C   0  0
   14.8789  -10.8195    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C04805
HMDB02218
HMDB11134
LMFA03060002

> <Synonyms>
5(S)-HETE
 5-Hydroxyeicosatetraenoate
 5-HETE
 (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid
5-Hydroxyeicosatetraenoic acid
5-HETE
LMFA03060002

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5(S)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
3183

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
    1.4414   -0.6483    0.0000 C   0  0
    0.7759   -1.0345    0.0000 C   0  0
    1.4448    0.1207    0.0000 C   0  0
    2.7724   -0.6517    0.0000 C   0  0
    0.1138   -0.6552    0.0000 C   0  0
    0.7828   -1.8000    0.0000 C   0  0
    2.1103    0.5069    0.0000 C   0  0  1  0  0  0
    0.7724    0.5000    0.0000 C   0  0
    1.3241    0.9828    0.0000 C   0  0
    2.7759    0.1172    0.0000 C   0  0
   -0.5414   -1.0379    0.0000 C   0  0
    0.1276    0.1448    0.0000 C   0  0
    0.1207   -2.1793    0.0000 C   0  0
    2.0759    1.4345    0.0000 O   0  0
   -0.5414   -1.7966    0.0000 C   0  0
   -1.2000   -0.6655    0.0000 C   0  0
    2.7621    1.6310    0.0000 C   0  0  1  0  0  0
   -1.2000   -2.1828    0.0000 C   0  0
   -1.8517   -1.0379    0.0000 C   0  0
    2.7621    2.3897    0.0000 C   0  0  1  0  0  0
    3.4207    1.2552    0.0000 O   0  0
   -1.8517   -1.7966    0.0000 C   0  0
    3.4207    2.7724    0.0000 C   0  0  2  0  0  0
    2.1172    2.8931    0.0000 N   0  0
    4.0690    1.6310    0.0000 C   0  0  1  0  0  0
   -2.5035   -2.1690    0.0000 O   0  0
    4.0690    2.3897    0.0000 C   0  0  1  0  0  0
    3.4241    3.5241    0.0000 O   0  0
    1.2379    2.5483    0.0000 C   0  0
    4.7207    1.2552    0.0000 C   0  0
   -3.1517   -1.7931    0.0000 C   0  0  2  0  0  0
    4.7207    2.7621    0.0000 O   0  0
    0.5897    2.9241    0.0000 C   0  0
    1.2448    1.8207    0.0000 O   0  0
    4.7207    0.5069    0.0000 O   0  0
   -3.8103   -2.1690    0.0000 O   0  0
   -3.1517   -1.0345    0.0000 C   0  0  1  0  0  0
   -4.4586   -1.7931    0.0000 C   0  0  1  0  0  0
   -3.8103   -0.6517    0.0000 C   0  0  2  0  0  0
   -2.5035   -0.5310    0.0000 O   0  0
   -4.4586   -1.0345    0.0000 C   0  0  2  0  0  0
   -5.1069   -2.1690    0.0000 C   0  0
   -3.8103    0.0966    0.0000 O   0  0
   -5.1103   -0.6621    0.0000 O   0  0
   -5.1069   -2.9172    0.0000 O   0  0
   -5.7586   -1.7931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  6
 11 15  2  0
 11 16  1  0
 17 14  1  1
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 20 23  1  0
 20 24  1  6
 21 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 25 30  1  1
 31 26  1  6
 27 32  1  6
 29 33  1  0
 29 34  2  0
 30 35  1  0
 31 36  1  0
 31 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  1
 38 41  1  0
 38 42  1  6
 39 43  1  6
 41 44  1  1
 42 45  1  0
 42 46  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 19 22  1  0
 25 27  1  0
 39 41  1  0
M  END
> <Source_Id>
C04806
LMST05010006

> <Synonyms>
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
LMST05010006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]2CCC3C4CCc5cc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)ccc5C4CCC23C

> <MMDid>
3184

> <Molecular_Formula>
C32H45NO13

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.289094

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    1.1207   -1.4621    0.0000 C   0  0  2  0  0  0
    1.7310   -0.4414    0.0000 N   0  0
    0.5103   -1.0241    0.0000 O   0  0
    0.8897   -2.1793    0.0000 C   0  0  1  0  0  0
    1.0862   -0.0655    0.0000 C   0  0
    2.3828   -0.0655    0.0000 C   0  0
   -0.0897   -1.4621    0.0000 C   0  0  1  0  0  0
    0.1379   -2.1793    0.0000 C   0  0  1  0  0  0
    1.3310   -2.7862    0.0000 O   0  0
    1.0862    0.6828    0.0000 C   0  0
    0.4345   -0.4379    0.0000 N   0  0
    2.3828    0.6828    0.0000 N   0  0
   -0.8034   -1.2276    0.0000 C   0  0
   -0.3069   -2.7828    0.0000 O   0  0
    0.5552    1.2138    0.0000 N   0  0
   -0.9552   -0.4931    0.0000 O   0  0
    0.5552    1.9621    0.0000 C   0  0
   -1.7103   -0.4897    0.0000 P   0  0
   -0.0931    2.3379    0.0000 C   0  0
    1.2034    2.3414    0.0000 O   0  0
   -2.4586   -0.4897    0.0000 O   0  0
   -1.7103    0.2586    0.0000 O   0  0
   -1.7138   -1.2414    0.0000 O   0  0
   -0.7414    1.9621    0.0000 C   0  0
   -1.3931    2.3379    0.0000 C   0  0
   -1.3897    3.0862    0.0000 N   0  0
   -2.0414    1.9621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  7  8  1  0
 10 12  1  0
M  END
> <Source_Id>
C04811

> <Synonyms>
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole

> <Canonical_Smiles>
NC(=O)CCC(=O)Nc1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N

> <MMDid>
3185

> <Molecular_Formula>
C12H20N5O9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.099867

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   18.4333  -18.3536    0.0000 C   0  0  1  0  0  0
   18.4333  -16.9327    0.0000 C   0  0
   17.1998  -19.0705    0.0000 C   0  0  2  0  0  0
   19.6539  -19.1210    0.0000 O   0  0
   17.1998  -16.2287    0.0000 C   0  0  2  0  0  0
   19.6476  -16.2287    0.0000 N   0  0
   15.9856  -18.3536    0.0000 C   0  0  1  0  0  0
   17.1998  -20.4719    0.0000 O   0  0
   21.0491  -19.1147    0.0000 P   0  0
   15.9856  -16.9327    0.0000 C   0  0
   17.2891  -15.2008    0.0000 O   0  0
   14.7650  -19.0510    0.0000 O   0  0
   22.4504  -19.1147    0.0000 O   0  0
   21.0491  -17.7131    0.0000 O   0  0
   21.0425  -20.5226    0.0000 O   0  0
   14.7650  -16.2287    0.0000 N   0  0
   14.7650  -14.6872    0.0000 C   0  0
   16.0253  -13.9370    0.0000 N   0  0
   13.5507  -13.9833    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  7 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C04812

> <Synonyms>
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate

> <Canonical_Smiles>
NC1[C@@H](O)C(NC(=N)N)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
3186

> <Molecular_Formula>
C7H17N4O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.083488

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   18.1751  -18.3532    0.0000 C   0  0  2  0  0  0
   18.1751  -16.9329    0.0000 C   0  0
   19.3889  -19.0700    0.0000 C   0  0  1  0  0  0
   16.9486  -19.0441    0.0000 O   0  0
   19.3889  -16.2291    0.0000 C   0  0  1  0  0  0
   17.0249  -16.2291    0.0000 N   0  0
   20.6220  -18.3532    0.0000 C   0  0  2  0  0  0
   19.3826  -20.4708    0.0000 O   0  0
   15.5410  -19.0441    0.0000 P   0  0
   20.6220  -16.9329    0.0000 C   0  0
   19.4084  -15.2016    0.0000 O   0  0
   17.0249  -14.6880    0.0000 C   0  0
   21.8359  -19.0505    0.0000 O   0  0
   14.1465  -19.0505    0.0000 O   0  0
   15.5410  -17.6431    0.0000 O   0  0
   15.5410  -20.4515    0.0000 O   0  0
   21.8359  -16.2291    0.0000 N   0  0
   18.2850  -13.9382    0.0000 N   0  0
   15.8048  -13.9844    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  0
  9 16  2  0
 10 17  1  0
 12 18  1  0
 12 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C04813

> <Synonyms>
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate

> <Canonical_Smiles>
NC1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)C(NC(=N)N)[C@@H]1O

> <MMDid>
3187

> <Molecular_Formula>
C7H17N4O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.083488

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   -1.3931   -0.4862    0.0000 C   0  0  2  0  0  0
   -0.7379   -0.1000    0.0000 C   0  0
   -1.3931   -1.2448    0.0000 C   0  0  2  0  0  0
   -2.0517   -0.1103    0.0000 C   0  0
   -1.5035    0.2034    0.0000 C   0  0
   -0.0759   -0.4793    0.0000 C   0  0
   -0.7448    0.6690    0.0000 C   0  0
   -2.0517   -1.6276    0.0000 C   0  0  2  0  0  0
   -0.7310   -1.6241    0.0000 C   0  0
   -2.7034   -0.4862    0.0000 C   0  0
    0.5897   -0.0931    0.0000 C   0  0  1  0  0  0
   -0.0862   -1.3103    0.0000 C   0  0
   -0.0793    1.0552    0.0000 C   0  0
   -2.7034   -1.2448    0.0000 C   0  0  2  0  0  0
   -2.5172   -2.3276    0.0000 C   0  0
   -1.7655   -2.4517    0.0000 C   0  0
    0.5931    0.6759    0.0000 C   0  0  2  0  0  0
    1.9241   -0.0793    0.0000 C   0  0
   -3.3517   -1.6172    0.0000 O   0  0
   -3.2966   -2.7172    0.0000 O   0  0
    1.2586    1.0586    0.0000 C   0  0  2  0  0  0
    0.5690    1.4655    0.0000 C   0  0
    1.9241    0.6724    0.0000 C   0  0
    1.2621    1.8103    0.0000 C   0  0  1  0  0  0
    1.9138    2.1828    0.0000 C   0  0
    0.6138    2.1862    0.0000 C   0  0
    2.5621    1.8069    0.0000 C   0  0
    2.5621    1.0552    0.0000 C   0  0
    3.5552    1.0517    0.0000 C   0  0
    3.9310    1.7000    0.0000 C   0  0
    3.9310    0.4034    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  1
  8 16  1  6
 11 17  1  0
 11 18  1  1
 14 19  1  1
 15 20  1  0
 17 21  1  0
 17 22  1  1
 18 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  9 12  1  0
 10 14  1  0
 13 17  1  0
 21 23  1  1
M  END
> <Source_Id>
C04814

> <Synonyms>
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3188

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    4.0615  -13.1684    0.0000 C   0  0  2  0  0  0
    4.0615  -12.3348    0.0000 C   0  0  2  0  0  0
    4.7723  -13.5887    0.0000 C   0  0
    3.3431  -13.5749    0.0000 C   0  0
    4.7723  -11.9214    0.0000 C   0  0
    3.3431  -11.9214    0.0000 O   0  0
    5.4975  -13.1684    0.0000 C   0  0
    2.6281  -13.1615    0.0000 O   0  0
    5.4975  -12.3348    0.0000 C   0  0
    4.7689  -11.0947    0.0000 O   0  0
    6.2125  -11.9180    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  9 11  1  0
  7  9  2  0
M  END
> <Source_Id>
C04815

> <Synonyms>
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one
 5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one

> <Canonical_Smiles>
OC[C@H]1CC=C(O)C(=O)[C@@H]1O

> <MMDid>
3189

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910582D

 72 74  0  0  1  0            999 V2000
   -1.5310    0.8103    0.0000 C   0  0  2  0  0  0
   -0.8931    0.8069    0.0000 C   0  0  1  0  0  0
   -1.8586    0.0586    0.0000 O   0  0
   -1.8552    1.3621    0.0000 C   0  0  2  0  0  0
   -0.5759    1.3655    0.0000 C   0  0  2  0  0  0
   -0.4103   -0.0034    0.0000 O   0  0
   -2.4069   -0.2586    0.0000 C   0  0  1  0  0  0
   -1.5414    1.9138    0.0000 O   0  0
   -2.4897    1.3621    0.0000 C   0  0
   -0.8966    1.9207    0.0000 C   0  0
    0.3034    1.5828    0.0000 N   0  0
    0.2276    0.0034    0.0000 C   0  0
   -2.4069   -0.9034    0.0000 C   0  0  1  0  0  0
   -2.9655    0.0586    0.0000 O   0  0
   -2.8069    0.8103    0.0000 O   0  0
   -0.7138    2.5276    0.0000 O   0  0
    0.6862    2.3483    0.0000 C   0  0
    0.5517   -0.5414    0.0000 C   0  0
    0.5345    0.5586    0.0000 C   0  0
   -2.9655   -1.2276    0.0000 C   0  0  2  0  0  0
   -1.6138   -1.2207    0.0000 N   0  0
   -3.5138   -0.2586    0.0000 C   0  0  1  0  0  0
    0.4621    2.9000    0.0000 C   0  0
    1.4724   -0.4483    0.0000 N   0  0
    0.2414   -1.0966    0.0000 O   0  0
   -3.5138   -0.9034    0.0000 C   0  0  1  0  0  0
   -2.9655   -1.8621    0.0000 O   0  0
   -1.6103   -1.8586    0.0000 C   0  0
   -4.0655    0.0586    0.0000 C   0  0
    1.9276   -1.0828    0.0000 C   0  0  2  0  0  0
   -4.0655   -1.2172    0.0000 O   0  0
   -2.1621   -2.1759    0.0000 C   0  0
   -1.0586   -2.1724    0.0000 O   0  0
   -4.6138   -0.2586    0.0000 O   0  0
    2.5655   -1.0759    0.0000 C   0  0
    1.6172   -1.6379    0.0000 C   0  0
   -4.6172   -1.5379    0.0000 C   0  0  2  0  0  0
    3.1241   -0.5448    0.0000 N   0  0
    2.8897   -1.6207    0.0000 O   0  0
   -5.1724   -1.2207    0.0000 O   0  0
   -4.6172   -2.1793    0.0000 C   0  0  1  0  0  0
    4.0207   -0.5379    0.0000 C   0  0  2  0  0  0
   -5.7241   -1.5379    0.0000 C   0  0  1  0  0  0
   -5.1724   -2.5035    0.0000 C   0  0  2  0  0  0
   -4.0655   -2.4966    0.0000 O   0  0
    4.3310    0.0172    0.0000 C   0  0
    4.3448   -1.0828    0.0000 C   0  0
   -5.7241   -2.1793    0.0000 C   0  0  1  0  0  0
   -6.2759   -1.2207    0.0000 C   0  0
   -5.1759   -3.1414    0.0000 O   0  0
    5.0552    0.0103    0.0000 C   0  0
    4.9828   -1.0724    0.0000 N   0  0
    4.0379   -1.6379    0.0000 O   0  0
   -6.2759   -2.4931    0.0000 O   0  0
   -6.2759   -0.5828    0.0000 O   0  0
    5.4517    0.5138    0.0000 C   0  0
    5.4552    1.1483    0.0000 N   0  0
    6.0000    0.1931    0.0000 O   0  0
    4.8483    1.4621    0.0000 C   0  0  2  0  0  0
    4.2966    1.1448    0.0000 C   0  0
    4.8483    2.0966    0.0000 C   0  0
    3.5862    1.4345    0.0000 N   0  0
    4.2966    0.5103    0.0000 O   0  0
    5.3965    2.4172    0.0000 C   0  0
    2.8310    1.0655    0.0000 C   0  0  1  0  0  0
    5.3965    3.0517    0.0000 C   0  0
    2.2793    1.3862    0.0000 C   0  0
    2.8310    0.4310    0.0000 C   0  0
    4.8483    3.3690    0.0000 C   0  0
    2.2793    2.0207    0.0000 O   0  0
    1.7276    1.0655    0.0000 O   0  0
    4.8483    3.9966    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  6
 14 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  1  0
 20 27  1  1
 21 28  1  0
 22 29  1  1
 24 30  1  0
 26 31  1  6
 28 32  1  0
 28 33  2  0
 29 34  1  0
 30 35  1  0
 30 36  1  6
 37 31  1  1
 35 38  1  0
 35 39  2  0
 37 40  1  0
 37 41  1  0
 38 42  1  0
 40 43  1  0
 41 44  1  0
 41 45  1  6
 42 46  1  0
 42 47  1  6
 43 48  1  0
 43 49  1  1
 44 50  1  1
 46 51  1  0
 47 52  1  0
 47 53  2  0
 48 54  1  1
 49 55  1  0
 51 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
 59 61  1  6
 60 62  1  0
 60 63  2  0
 61 64  1  0
 62 65  1  0
 64 66  1  0
 65 67  1  0
 65 68  1  6
 66 69  1  0
 67 70  1  0
 67 71  2  0
 69 72  1  0
  8 10  1  0
 22 26  1  0
 44 48  1  0
M  END
> <Source_Id>
C04819

> <Synonyms>
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide

> <Canonical_Smiles>
CCN[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)
C(=O)N

> <MMDid>
3190

> <Molecular_Formula>
C42H74N8O22

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.491772

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   27.7900  -22.4000    0.0000 C   0  0
   26.5300  -22.4000    0.0000 C   0  0
   28.9100  -23.0300    0.0000 C   0  0
   25.4800  -23.0300    0.0000 C   0  0
   30.0300  -22.4000    0.0000 C   0  0
   24.3600  -22.4000    0.0000 C   0  0  2  0  0  0
   31.0800  -23.0300    0.0000 C   0  0
   32.2000  -22.4000    0.0000 C   0  0
   33.2500  -23.0300    0.0000 O   0  0
   32.2000  -21.1400    0.0000 O   0  0
   23.1700  -23.1000    0.0000 C   0  0
   21.9800  -22.4000    0.0000 C   0  0
   20.7900  -23.1000    0.0000 C   0  0
   20.7900  -24.5000    0.0000 C   0  0
   22.0500  -25.2000    0.0000 C   0  0
   23.2400  -24.4300    0.0000 C   0  0
   24.5000  -24.4300    0.0000 C   0  0
   25.7600  -25.1300    0.0000 C   0  0
   26.9500  -24.4300    0.0000 C   0  0
   28.1400  -25.1300    0.0000 C   0  0
   29.4000  -24.4300    0.0000 C   0  0
   30.5900  -25.1300    0.0000 C   0  0
   24.3465  -21.0001    0.0000 O   0  0
   25.3400  -20.0200    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  6
 23 24  1  0
M  END
> <Source_Id>
C04822
LMFA03060037

> <Synonyms>
8(R)-HPETE
 (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate
 (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate
LMFA03060037

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8(R)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(=O)O)OO

> <MMDid>
3191

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   21.9368  -16.2259    0.0000 N   0  0
   20.9933  -17.4336    0.0000 C   0  0  2  0  0  0
   23.3145  -16.2259    0.0000 C   0  0
   21.5216  -14.9173    0.0000 C   0  0
   19.8735  -16.6347    0.0000 O   0  0
   20.5655  -18.7421    0.0000 C   0  0  1  0  0  0
   23.7360  -14.9173    0.0000 C   0  0
   24.1198  -17.3330    0.0000 N   0  0
   22.6226  -14.1184    0.0000 N   0  0
   18.7790  -17.4336    0.0000 C   0  0  1  0  0  0
   19.1942  -18.7421    0.0000 C   0  0  1  0  0  0
   21.3708  -19.8493    0.0000 O   0  0
   25.0319  -14.4895    0.0000 C   0  0
   17.4768  -17.0059    0.0000 C   0  0
   18.3827  -19.8493    0.0000 O   0  0
   26.0510  -15.4017    0.0000 N   0  0
   25.3087  -13.1497    0.0000 O   0  0
   17.2000  -15.6660    0.0000 O   0  0
   28.1207  -14.8042    0.0000 C   0  0  1  0  0  0
   15.8223  -15.6660    0.0000 P   0  0
   29.1084  -15.7477    0.0000 C   0  0
   28.4478  -13.4768    0.0000 C   0  0
   14.4572  -15.6660    0.0000 O   0  0
   15.8223  -14.2945    0.0000 O   0  0
   15.8161  -17.0309    0.0000 O   0  0
   28.7813  -17.0813    0.0000 C   0  0
   29.7625  -13.0994    0.0000 O   0  0
   27.4601  -12.5269    0.0000 O   0  0
   27.4665  -17.4525    0.0000 O   0  0
   29.7687  -18.0250    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
 10 14  1  1
 11 15  1  6
 13 16  1  0
 13 17  2  0
 14 18  1  0
 19 16  1  6
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 26 29  1  0
 26 30  2  0
  7  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C04823
HMDB00797
HMDB06274

> <Synonyms>
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole
 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole
 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole
 (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4- carboxamido]succinate
 SAICAR
SAICAR
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
3192

> <Molecular_Formula>
C13H19N4O12P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.073713

$$$$

  SciTegic01210910582D

 48 48  0  0  1  0            999 V2000
   57.3519  -31.6183    0.0000 C   0  0  2  0  0  0
   56.1228  -32.3327    0.0000 C   0  0  2  0  0  0
   57.3519  -30.2026    0.0000 C   0  0  2  0  0  0
   58.5552  -32.3198    0.0000 N   0  0
   54.9129  -31.6183    0.0000 C   0  0  1  0  0  0
   56.1549  -33.9030    0.0000 O   0  0
   56.1228  -29.5013    0.0000 O   0  0
   58.5618  -29.5013    0.0000 O   0  0
   58.5552  -33.7163    0.0000 C   0  0
   54.9129  -30.2026    0.0000 C   0  0  2  0  0  0
   53.6967  -32.3135    0.0000 O   0  0
   56.1993  -35.1320    0.0000 C   0  0
   59.9583  -29.4948    0.0000 P   0  0
   59.7650  -34.4176    0.0000 C   0  0
   57.3455  -34.4241    0.0000 O   0  0
   53.6967  -29.5013    0.0000 C   0  0
   54.9129  -35.8336    0.0000 C   0  0
   57.4091  -35.8399    0.0000 O   0  0
   61.3546  -29.4948    0.0000 O   0  0
   59.9518  -28.0983    0.0000 O   0  0
   59.9583  -30.8976    0.0000 O   0  0
   60.9749  -33.7163    0.0000 C   0  0
   53.6967  -28.1048    0.0000 O   0  0
   53.7031  -35.1320    0.0000 C   0  0
   62.1912  -34.4176    0.0000 C   0  0
   60.9749  -32.3198    0.0000 O   0  0
   52.4934  -35.8336    0.0000 C   0  0
   53.7031  -33.9460    0.0000 O   0  0
   63.4011  -33.7163    0.0000 C   0  0
   51.2770  -35.1320    0.0000 C   0  0
   64.6109  -34.4176    0.0000 C   0  0
   50.0673  -35.8336    0.0000 C   0  0
   65.8271  -33.7163    0.0000 C   0  0
   48.8510  -35.1320    0.0000 C   0  0
   67.0370  -34.4176    0.0000 C   0  0
   47.6412  -35.8336    0.0000 C   0  0
   68.2532  -33.7035    0.0000 C   0  0
   46.4185  -35.1257    0.0000 C   0  0
   68.2469  -32.3007    0.0000 C   0  0
   46.4057  -33.7227    0.0000 C   0  0
   67.0370  -31.6054    0.0000 C   0  0
   47.6155  -33.0148    0.0000 C   0  0
   67.0305  -30.2091    0.0000 C   0  0
   47.6155  -31.5348    0.0000 C   0  0
   65.8206  -29.5077    0.0000 C   0  0
   48.8188  -30.8205    0.0000 C   0  0
   65.8142  -28.1111    0.0000 C   0  0
   48.8125  -29.4240    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  0
 13 21  2  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
  7 10  1  0
M  END
> <Source_Id>
C04824

> <Synonyms>
2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate
 2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate
 Lipid X

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
3193

> <Molecular_Formula>
C34H66NO12P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.432266

$$$$

  SciTegic01210910582D

 79 81  0  0  1  0            999 V2000
    0.9034    1.9690    0.0000 C   0  0
    0.9034    1.4138    0.0000 C   0  0  1  0  0  0
    0.4207    2.2448    0.0000 O   0  0
    1.3793    2.2448    0.0000 O   0  0
    0.4207    1.1345    0.0000 C   0  0  2  0  0  0
    1.4414    0.9138    0.0000 N   0  0
   -0.0552    1.9690    0.0000 C   0  0  1  0  0  0
    1.9276    2.2448    0.0000 P   0  0
   -0.0552    1.4138    0.0000 C   0  0  1  0  0  0
    0.4207    0.5862    0.0000 O   0  0
    1.4414    0.3655    0.0000 C   0  0
   -0.5310    2.2448    0.0000 O   0  0
    2.4759    2.2448    0.0000 O   0  0
    1.9276    2.7931    0.0000 O   0  0
    1.9276    1.6965    0.0000 O   0  0
   -0.5310    1.1414    0.0000 O   0  0
   -0.0552    0.3103    0.0000 C   0  0
    1.9172    0.0931    0.0000 C   0  0
    0.9655    0.0897    0.0000 O   0  0
    3.0276    2.2448    0.0000 P   0  0
   -0.0586   -0.2379    0.0000 C   0  0
   -0.5310    0.5862    0.0000 C   0  0
    3.5759    2.2414    0.0000 O   0  0
    3.0276    2.7931    0.0000 O   0  0
    3.0241    1.6965    0.0000 O   0  0
   -0.6690   -0.7966    0.0000 N   0  0
    0.4172   -0.5138    0.0000 O   0  0
    3.6931    1.7069    0.0000 C   0  0
   -0.6690   -1.4069    0.0000 C   0  0  2  0  0  0
    4.2172    1.5379    0.0000 C   0  0  1  0  0  0
   -1.1931   -1.5862    0.0000 C   0  0
   -0.2069   -1.7172    0.0000 C   0  0
    4.6552    1.8552    0.0000 O   0  0
    4.3931    1.0172    0.0000 C   0  0  2  0  0  0
   -1.6448   -1.1069    0.0000 N   0  0
   -1.1931   -2.1345    0.0000 O   0  0
    5.1034    1.5276    0.0000 C   0  0  2  0  0  0
    4.9414    1.0172    0.0000 C   0  0  2  0  0  0
    4.0724    0.5690    0.0000 O   0  0
   -1.8552   -0.5379    0.0000 C   0  0  2  0  0  0
    5.5345    2.4207    0.0000 N   0  0
    5.2655    0.5724    0.0000 O   0  0
   -2.3862   -0.4103    0.0000 C   0  0
   -1.4414   -0.1862    0.0000 C   0  0
    5.0621    2.7034    0.0000 C   0  0
    6.0172    2.7034    0.0000 C   0  0
   -2.8034   -0.7621    0.0000 C   0  0
   -0.9103   -0.3276    0.0000 O   0  0
   -1.6310    0.3207    0.0000 O   0  0
    5.0621    3.2586    0.0000 N   0  0
    4.5828    2.4310    0.0000 O   0  0
    6.0172    3.2586    0.0000 C   0  0
   -3.2759   -0.4828    0.0000 C   0  0
    5.5379    3.5345    0.0000 C   0  0
   -3.7621   -0.8931    0.0000 N   0  0
   -3.2793    0.0690    0.0000 O   0  0
    5.5345    4.0828    0.0000 O   0  0
   -3.7586   -1.6000    0.0000 C   0  0  2  0  0  0
   -3.2448   -1.7828    0.0000 C   0  0
   -4.2103   -1.9103    0.0000 C   0  0
   -3.2414   -2.3207    0.0000 N   0  0
   -2.7966   -1.4655    0.0000 O   0  0
   -4.7276   -1.7241    0.0000 C   0  0
   -3.2379   -2.8621    0.0000 C   0  0  1  0  0  0
   -5.0793   -2.1448    0.0000 C   0  0
   -2.7103   -3.0414    0.0000 C   0  0
   -3.7000   -3.1724    0.0000 C   0  0
   -5.5828   -1.9621    0.0000 C   0  0
   -2.7138   -3.5897    0.0000 N   0  0
   -2.2655   -2.7241    0.0000 O   0  0
   -5.7276   -1.4345    0.0000 C   0  0
   -5.9345   -2.3793    0.0000 N   0  0
   -2.7069   -4.1276    0.0000 C   0  0  1  0  0  0
   -6.2586   -1.2931    0.0000 O   0  0
   -5.3379   -1.0448    0.0000 O   0  0
   -2.1793   -4.3069    0.0000 C   0  0
   -3.1690   -4.4379    0.0000 C   0  0
   -1.7345   -3.9897    0.0000 O   0  0
   -2.1793   -4.8552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 23 28  1  0
 29 26  1  1
 30 28  1  1
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  2  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 40 35  1  6
 37 41  1  1
 38 42  1  6
 40 43  1  0
 40 44  1  0
 41 45  1  0
 41 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 45 51  2  0
 46 52  2  0
 47 53  1  0
 50 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  2  0
 58 55  1  6
 58 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  2  0
 60 63  1  0
 64 61  1  1
 63 65  1  0
 64 66  1  0
 64 67  1  0
 65 68  1  0
 66 69  1  0
 66 70  2  0
 68 71  1  0
 68 72  1  0
 73 69  1  1
 71 74  1  0
 71 75  2  0
 73 76  1  0
 73 77  1  0
 76 78  1  0
 76 79  2  0
  7  9  1  0
 37 38  1  0
 52 54  1  0
M  END
> <Source_Id>
C04828

> <Synonyms>
UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2
 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D- alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](O)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O
)C(=O)O

> <MMDid>
3194

> <Molecular_Formula>
C40H63N9O28P2

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
9

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1179.325785

$$$$

  SciTegic01210910582D

 89 90  0  0  1  0            999 V2000
    4.5246   -9.1956    0.0000 C   0  0
   35.1659   -9.5804    0.0000 C   0  0
   35.9137   -9.1887    0.0000 C   0  0
   34.4180   -9.1887    0.0000 C   0  0
   36.6657   -9.5804    0.0000 C   0  0
   35.9137   -8.4012    0.0000 C   0  0
   32.1705   -9.5804    0.0000 C   0  0
   32.9183   -9.1887    0.0000 C   0  0
   31.4227   -9.1887    0.0000 C   0  0
   33.6620   -9.5804    0.0000 C   0  0
   32.9183   -8.4012    0.0000 C   0  0
   29.1709   -9.5804    0.0000 C   0  0
   29.9187   -9.1887    0.0000 C   0  0
   28.4232   -9.1887    0.0000 C   0  0
   30.6665   -9.5804    0.0000 C   0  0
   29.9187   -8.4012    0.0000 C   0  0
   26.1756   -9.5804    0.0000 C   0  0
   26.9234   -9.1887    0.0000 C   0  0
   25.4277   -9.1887    0.0000 C   0  0
   27.6712   -9.5804    0.0000 C   0  0
   26.9234   -8.4012    0.0000 C   0  0
   23.1760   -9.5804    0.0000 C   0  0
   23.9238   -9.1887    0.0000 C   0  0
   22.4282   -9.1887    0.0000 C   0  0
   24.6716   -9.5804    0.0000 C   0  0
   23.9238   -8.4012    0.0000 C   0  0
   20.1806   -9.5804    0.0000 C   0  0
   20.9284   -9.1887    0.0000 C   0  0
   19.4286   -9.1887    0.0000 C   0  0
   21.6804   -9.5804    0.0000 C   0  0
   20.9284   -8.4012    0.0000 C   0  0
   17.1811   -9.5804    0.0000 C   0  0
   17.9289   -9.1887    0.0000 C   0  0
   16.4291   -9.1887    0.0000 C   0  0
   18.6767   -9.5804    0.0000 C   0  0
   17.9289   -8.4012    0.0000 C   0  0
   14.1815   -9.5804    0.0000 C   0  0
   14.9334   -9.1887    0.0000 C   0  0
   13.4379   -9.1887    0.0000 C   0  0
   15.6813   -9.5804    0.0000 C   0  0
   14.9334   -8.4012    0.0000 C   0  0
   11.1820   -9.5804    0.0000 C   0  0
   11.9339   -9.1887    0.0000 C   0  0
   10.4342   -9.1887    0.0000 C   0  0
   12.6817   -9.5804    0.0000 C   0  0
   11.9339   -8.4012    0.0000 C   0  0
    8.1907   -9.5804    0.0000 C   0  0
    8.9386   -9.1887    0.0000 C   0  0
    7.4429   -9.1887    0.0000 C   0  0
    9.6864   -9.5804    0.0000 C   0  0
    8.9386   -8.4012    0.0000 C   0  0
    5.2358   -9.5789    0.0000 C   0  0
    5.9630   -9.1956    0.0000 C   0  0
    6.6860   -9.5789    0.0000 C   0  0
    5.9630   -8.4408    0.0000 C   0  0
    3.8042   -9.5208    0.0000 O   0  0
   -1.5233  -10.7445    0.0000 C   0  0  2  0  0  0
   -1.5233   -9.9337    0.0000 C   0  0  2  0  0  0
   -0.8264  -11.1596    0.0000 C   0  0  1  0  0  0
   -2.2236  -11.1486    0.0000 O   0  0
   -0.8264   -9.5339    0.0000 O   0  0
   -2.2560   -9.5656    0.0000 C   0  0
   -0.1193  -10.7445    0.0000 C   0  0  2  0  0  0
   -0.8161  -12.0422    0.0000 O   0  0
   -2.9238  -11.5560    0.0000 C   0  0  2  0  0  0
   -0.1193   -9.9337    0.0000 C   0  0  2  0  0  0
   -2.2236   -8.7224    0.0000 O   0  0
    0.5776  -11.3488    0.0000 N   0  0
   -3.6393  -11.1486    0.0000 O   0  0
   -2.9238  -12.3745    0.0000 C   0  0  1  0  0  0
    0.5776   -9.5228    0.0000 O   0  0
    1.4422  -11.9241    0.0000 C   0  0
   -4.3311  -11.5560    0.0000 C   0  0  1  0  0  0
   -3.6393  -12.7853    0.0000 C   0  0  2  0  0  0
   -2.1594  -12.7639    0.0000 O   0  0
    1.3849   -9.5228    0.0000 P   0  0
    1.4491  -12.7357    0.0000 C   0  0
    2.1391  -11.5133    0.0000 O   0  0
   -4.3311  -12.3745    0.0000 C   0  0  2  0  0  0
   -5.0260  -11.1486    0.0000 C   0  0
   -3.6428  -13.5969    0.0000 O   0  0
    2.1964   -9.5228    0.0000 O   0  0
    1.3849   -8.7190    0.0000 O   0  0
    1.3849  -10.3344    0.0000 O   0  0
   -5.0260  -12.7750    0.0000 O   0  0
   -5.0260  -10.3413    0.0000 O   0  0
    3.0003   -9.5228    0.0000 P   0  0
    2.9969   -8.7190    0.0000 O   0  0
    3.0003  -10.3344    0.0000 O   0  0
 53 54  1  0
 53 55  1  0
 54 49  1  0
 13 15  1  0
 27 29  1  0
 56  1  1  0
 28 30  1  0
 13 16  1  0
 28 31  1  0
 30 24  1  0
 15  9  1  0
  7  9  1  0
 32 33  2  0
  3  5  1  0
 32 34  1  0
 17 18  2  0
 33 35  1  0
  8 10  1  0
 33 36  1  0
 35 29  1  0
 17 19  1  0
  2  3  2  0
 37 38  2  0
 18 20  1  0
 37 39  1  0
  8 11  1  0
 38 40  1  0
 18 21  1  0
 38 41  1  0
 40 34  1  0
 20 14  1  0
 10  4  1  0
 42 43  2  0
  3  6  1  0
 42 44  1  0
 22 23  2  0
 43 45  1  0
 43 46  1  0
 45 39  1  0
 22 24  1  0
 12 13  2  0
 47 48  2  0
 23 25  1  0
 47 49  1  0
  2  4  1  0
 48 50  1  0
 23 26  1  0
 48 51  1  0
 50 44  1  0
 25 19  1  0
 12 14  1  0
  7  8  2  0
 27 28  2  0
  1 52  1  0
 52 53  2  0
 57 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 58 62  1  1
 59 63  1  0
 59 64  1  1
 65 60  1  1
 61 66  1  0
 62 67  1  0
 63 68  1  6
 65 69  1  0
 65 70  1  0
 66 71  1  1
 68 72  1  0
 69 73  1  0
 70 74  1  0
 70 75  1  6
 71 76  1  0
 72 77  1  0
 72 78  2  0
 73 79  1  0
 73 80  1  1
 74 81  1  1
 76 82  1  0
 76 83  1  0
 76 84  2  0
 79 85  1  6
 80 86  1  0
 82 87  1  0
 87 56  1  0
 87 88  1  0
 87 89  2  0
 63 66  1  0
 74 79  1  0
M  END
> <Source_Id>
C04830

> <Synonyms>
beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(=O)C)\C)\C)
\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3195

> <Molecular_Formula>
C69H115NO17P2

> <H_Count>
115

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1291.764028

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   21.7835  -21.2379    0.0000 C   0  0
   21.7894  -19.8446    0.0000 C   0  0
   22.9845  -21.9375    0.0000 N   0  0
   20.5827  -21.9316    0.0000 C   0  0
   22.9961  -19.1451    0.0000 O   0  0
   20.5827  -19.1393    0.0000 C   0  0
   24.1912  -21.2496    0.0000 C   0  0
   22.9669  -23.3248    0.0000 O   0  0
   19.3701  -21.2379    0.0000 C   0  0
   24.1969  -19.8505    0.0000 C   0  0
   19.3701  -19.8446    0.0000 C   0  0
   25.3862  -21.9375    0.0000 O   0  0
   25.4096  -19.1510    0.0000 O   0  0
   18.1576  -19.1393    0.0000 O   0  0
   26.6104  -18.4514    0.0000 C   0  0  2  0  0  0
   16.9393  -19.8272    0.0000 C   0  0
   27.8054  -19.1393    0.0000 O   0  0
   26.6104  -17.0640    0.0000 C   0  0  1  0  0  0
   29.0121  -18.4514    0.0000 C   0  0  1  0  0  0
   27.8111  -16.3702    0.0000 C   0  0  2  0  0  0
   25.4096  -16.3644    0.0000 O   0  0
   29.0121  -17.0697    0.0000 C   0  0  2  0  0  0
   30.2129  -19.1451    0.0000 C   0  0
   27.8111  -14.9829    0.0000 O   0  0
   30.2129  -16.3702    0.0000 O   0  0
   31.6062  -18.2824    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
 10 13  1  0
 11 14  1  0
 15 13  1  1
 14 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 19 23  1  1
 20 24  1  1
 22 25  1  6
 23 26  1  0
  7 10  1  0
  9 11  1  0
 20 22  1  0
M  END
> <Source_Id>
C04831

> <Synonyms>
DIMBOA-glucoside
 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside
 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DIMBOA-glucoside

> <Canonical_Smiles>
COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1

> <MMDid>
3196

> <Molecular_Formula>
C15H19NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.100899

$$$$

  SciTegic01210910582D

 28 27  0  0  1  0            999 V2000
    8.5846  -14.4220    0.0000 C   0  0
    9.3948  -14.4254    0.0000 S   0  0
    7.9186  -13.9168    0.0000 C   0  0
    9.3872  -15.2529    0.0000 O   0  0
   10.2112  -14.4185    0.0000 O   0  0
    9.3803  -13.5559    0.0000 O   0  0
    7.1892  -14.3129    0.0000 S   0  0
    6.4846  -13.8816    0.0000 S   0  0
    1.4135  -11.8634    0.0000 C   0  0  2  0  0  0
    0.6909  -11.4355    0.0000 C   0  0  2  0  0  0
    1.4411  -12.6736    0.0000 N   0  0
    2.1740  -11.5445    0.0000 C   0  0
    0.7544  -10.6046    0.0000 O   0  0
   -0.0730  -11.7689    0.0000 C   0  0
    1.4522  -13.5044    0.0000 C   0  0
    2.8828  -11.9793    0.0000 O   0  0
    2.2126  -10.7516    0.0000 O   0  0
    0.7544   -9.7737    0.0000 P   0  0
    2.1706  -13.9109    0.0000 C   0  0
    0.7331  -13.9212    0.0000 O   0  0
    0.7544   -8.9462    0.0000 O   0  0
    1.5819   -9.7703    0.0000 O   0  0
   -0.0806   -9.7772    0.0000 O   0  0
    2.8862  -13.4900    0.0000 C   0  0
    3.6081  -13.9005    0.0000 C   0  0
    4.3237  -13.4796    0.0000 C   0  0
    5.0421  -13.8936    0.0000 C   0  0
    5.7612  -13.4727    0.0000 C   0  0
  2  5  2  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 10 13  1  1
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  1  0
 15 19  1  0
 15 20  2  0
 18 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  8  1  0
M  END
> <Source_Id>
C04832

> <Synonyms>
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide
 Coenzyme M-HTP heterodisulfide
 CoM-S-S-CoB
 N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide

> <Canonical_Smiles>
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCSSCCS(=O)(=O)O)C(=O)O

> <MMDid>
3197

> <Molecular_Formula>
C13H26NO10PS3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.045649

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   13.7842  -17.9459    0.0000 C   0  0  2  0  0  0
   12.5052  -17.2514    0.0000 C   0  0  2  0  0  0
   12.5497  -18.6855    0.0000 O   0  0
   14.9996  -17.2514    0.0000 C   0  0
   11.3598  -17.9459    0.0000 C   0  0
   12.5497  -15.8816    0.0000 C   0  0
   16.2086  -17.9459    0.0000 C   0  0
   10.1510  -17.2514    0.0000 C   0  0
   17.4177  -17.2514    0.0000 C   0  0
   18.6330  -17.9459    0.0000 C   0  0
   17.4177  -15.8495    0.0000 C   0  0
   19.8421  -17.2514    0.0000 C   0  0
   21.0511  -17.9459    0.0000 C   0  0
   22.2665  -17.2514    0.0000 C   0  0
   23.4755  -17.9459    0.0000 C   0  0
   22.2665  -15.8495    0.0000 C   0  0
   24.6845  -17.2514    0.0000 C   0  0
   25.8934  -17.9524    0.0000 O   0  0
   24.6845  -15.8495    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  2  3  1  1
M  END
> <Source_Id>
C04834
LMFA01020279

> <Synonyms>
(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid
 (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate
 (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid
LMFA01020279

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid

> <Canonical_Smiles>
CC[C@@]1(C)O[C@@H]1CC\C(=C\CC\C(=C\C(=O)O)\C)\C

> <MMDid>
3198

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   14.3477  -16.1591    0.0000 C   0  0  1  0  0  0
   13.0402  -15.7400    0.0000 C   0  0  1  0  0  0
   14.3477  -17.5167    0.0000 C   0  0  2  0  0  0
   15.5177  -15.4648    0.0000 C   0  0
   13.8172  -14.9080    0.0000 O   0  0
   12.2521  -16.8473    0.0000 C   0  0
   13.0466  -17.9422    0.0000 C   0  0  1  0  0  0
   15.5239  -18.3387    0.0000 C   0  0
   16.5437  -16.2593    0.0000 C   0  0
   12.6275  -19.2372    0.0000 O   0  0
   16.7063  -17.6567    0.0000 C   0  0
   17.8699  -16.2593    0.0000 C   0  0
   17.8824  -18.3387    0.0000 C   0  0
   19.0461  -15.5773    0.0000 C   0  0
   19.0586  -17.6567    0.0000 C   0  0
   17.8824  -19.6325    0.0000 O   0  0
   20.2285  -16.2593    0.0000 C   0  0
   20.2410  -18.3387    0.0000 C   0  0
   21.4046  -15.5773    0.0000 C   0  0
   21.4172  -17.6567    0.0000 C   0  0
   22.5808  -16.2593    0.0000 C   0  0
   22.5933  -18.3387    0.0000 C   0  0
   23.7568  -15.5711    0.0000 O   0  0
   22.6258  -17.3115    0.0000 O   0  0
   23.7757  -17.6567    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  7 10  1  6
  8 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C04835

> <Synonyms>
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(=C\CCCC(=O)O)\C[C@H]12

> <MMDid>
3199

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    1.0207    0.4034    0.0000 C   0  0  2  0  0  0
    0.3690    0.7862    0.0000 C   0  0  2  0  0  0
    1.0172   -0.3483    0.0000 O   0  0
    1.6793    0.7862    0.0000 C   0  0  2  0  0  0
    0.3690    1.5448    0.0000 C   0  0  2  0  0  0
   -0.2793    0.4138    0.0000 O   0  0
    0.2690   -0.9655    0.0000 C   0  0  2  0  0  0
    1.6793    1.5448    0.0000 C   0  0  2  0  0  0
    2.3276    0.4103    0.0000 O   0  0
    1.0207    1.9172    0.0000 O   0  0
   -0.2793    1.9172    0.0000 C   0  0
   -1.0345    0.4138    0.0000 S   0  0
    0.2690   -1.7241    0.0000 C   0  0  1  0  0  0
   -0.3897   -0.5897    0.0000 O   0  0
    2.3276    1.9207    0.0000 O   0  0
   -0.2724    2.7759    0.0000 O   0  0
   -1.0345    1.1655    0.0000 O   0  0
   -1.7828    0.4138    0.0000 O   0  0
   -1.0379   -0.3345    0.0000 O   0  0
   -0.3897   -2.1069    0.0000 C   0  0  2  0  0  0
    0.9207   -2.0966    0.0000 O   0  0
   -1.0379   -0.9655    0.0000 C   0  0  1  0  0  0
   -1.0379   -1.7241    0.0000 C   0  0  2  0  0  0
   -1.0655   -2.6448    0.0000 O   0  0
   -1.6379   -0.6345    0.0000 C   0  0
   -1.9931   -2.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  6
 11 16  1  0
 12 17  1  0
 12 18  2  0
 12 19  2  0
 13 20  1  0
 13 21  1  6
 14 22  1  0
 20 23  1  0
 20 24  1  1
 22 25  1  1
 23 26  1  1
  8 10  1  0
 22 23  1  0
 24 25  1  0
M  END
> <Source_Id>
C04839

> <Synonyms>
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate

> <Canonical_Smiles>
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1OS(=O)(=O)O

> <MMDid>
3200

> <Molecular_Formula>
C12H20O13S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.062466

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
    2.3477  -12.4846    0.0000 C   0  0  2  0  0  0
    3.0397  -12.0776    0.0000 C   0  0  2  0  0  0
    2.3477  -13.2849    0.0000 C   0  0  2  0  0  0
    1.6516  -12.0879    0.0000 C   0  0
    2.2987  -11.6954    0.0000 C   0  0
    3.7392  -12.4777    0.0000 C   0  0
    3.0328  -11.2669    0.0000 C   0  0
    1.6516  -13.6844    0.0000 C   0  0  1  0  0  0
    3.0431  -13.6809    0.0000 C   0  0
    0.9699  -12.4846    0.0000 C   0  0
    4.4380  -12.0707    0.0000 C   0  0  1  0  0  0
    3.7254  -13.3091    0.0000 C   0  0
    3.7358  -10.8641    0.0000 C   0  0
    0.9699  -13.2849    0.0000 C   0  0  2  0  0  0
    1.0845  -14.2411    0.0000 C   0  0
    2.1111  -14.6516    0.0000 C   0  0
    4.4380  -11.2600    0.0000 C   0  0  2  0  0  0
    5.8365  -12.0741    0.0000 C   0  0
    0.2807  -13.6706    0.0000 O   0  0
    0.2987  -14.2445    0.0000 O   0  0
    1.4888  -14.9268    0.0000 O   0  0
    5.1445  -10.8565    0.0000 C   0  0  2  0  0  0
    4.4139  -10.3970    0.0000 C   0  0
    5.8400  -11.2635    0.0000 C   0  0
    5.1445  -10.0672    0.0000 C   0  0  1  0  0  0
    5.8296   -9.6740    0.0000 C   0  0
    4.2884   -9.7326    0.0000 C   0  0
    6.5112  -10.0707    0.0000 C   0  0
    7.2004   -9.6775    0.0000 C   0  0
    7.8820  -10.0776    0.0000 C   0  0
    8.5712   -9.6844    0.0000 C   0  0
    7.8786  -10.8676    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  6
  8 16  1  1
 11 17  1  0
 11 18  1  1
 14 19  1  1
 15 20  1  0
 15 21  2  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  9 12  1  0
 10 14  1  0
 13 17  1  0
 22 24  1  1
M  END
> <Source_Id>
C04840
C04840

> <Synonyms>
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C(=O)O)[C@H]3CC[C@]12C

> <MMDid>
3201

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   13.7237  -18.2441    0.0000 C   0  0
   13.7237  -19.6407    0.0000 C   0  0
   14.9337  -17.5425    0.0000 C   0  0
   14.9337  -20.3421    0.0000 C   0  0  2  0  0  0
   12.5137  -20.3421    0.0000 O   0  0
   14.9337  -16.1395    0.0000 C   0  0
   14.9337  -21.7387    0.0000 C   0  0
   16.1500  -19.6407    0.0000 O   0  0
   16.1500  -15.4445    0.0000 C   0  0
   13.7237  -15.4445    0.0000 O   0  0
   16.1500  -22.4403    0.0000 C   0  0
   16.1500  -14.0415    0.0000 C   0  0
   17.3600  -21.7387    0.0000 C   0  0
   17.3600  -13.3399    0.0000 C   0  0
   17.3600  -20.3421    0.0000 C   0  0
   18.5700  -14.0415    0.0000 C   0  0
   18.5700  -19.6407    0.0000 C   0  0
   19.7863  -13.3399    0.0000 C   0  0
   18.5700  -18.2441    0.0000 C   0  0
   20.9963  -14.0415    0.0000 C   0  0
   19.7863  -17.5425    0.0000 C   0  0
   22.2063  -13.3399    0.0000 C   0  0
   19.7863  -16.1395    0.0000 C   0  0
   23.4226  -14.0350    0.0000 O   0  0
   22.1998  -11.9370    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  6  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
C04843

> <Synonyms>
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate
 (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid
 Trioxilin A3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)C(O)\C=C\C(O)C\C=C/CCCC(=O)O

> <MMDid>
3202

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    5.4528   -6.8748    0.0000 C   0  0  2  0  0  0
    5.4493   -6.0783    0.0000 C   0  0  1  0  0  0
    4.7737   -7.2701    0.0000 C   0  0  1  0  0  0
    6.8363   -6.8748    0.0000 C   0  0
    6.1359   -5.6760    0.0000 C   0  0
    4.7626   -5.6863    0.0000 C   0  0
    5.4407   -5.2644    0.0000 C   0  0
    4.0760   -6.8817    0.0000 C   0  0
    4.7772   -8.0651    0.0000 C   0  0
    6.8294   -6.0714    0.0000 C   0  0
    6.1324   -4.8527    0.0000 O   0  0
    4.0725   -6.0860    0.0000 C   0  0
    3.3891   -7.3161    0.0000 O   0  0
    4.0905   -8.4688    0.0000 C   0  0
    4.0836   -9.2603    0.0000 C   0  0
    3.3962   -9.6557    0.0000 C   0  0
    3.4031  -10.4549    0.0000 C   0  0
    4.7927   -9.6706    0.0000 O   0  0
    2.6835   -9.2515    0.0000 C   0  0
    4.1211  -10.8613    0.0000 C   0  0
    4.1282  -11.6821    0.0000 C   0  0
    3.4173  -12.0965    0.0000 O   0  0
    4.8420  -12.0843    0.0000 C   0  0
    4.8491  -12.9051    0.0000 O   0  0
    5.5487  -11.6698    0.0000 O   0  0
  3  9  1  6
  4 10  1  0
  5 11  2  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  5 10  1  0
  8 12  1  0
 15 18  2  0
  1  2  1  0
 16 19  1  0
  1  3  1  0
 17 20  1  0
  1  4  1  1
 20 21  2  0
  2  5  1  0
 21 22  1  0
  2  6  1  0
 21 23  1  0
  2  7  1  1
 23 24  1  0
  3  8  1  0
 23 25  2  0
M  END
> <Source_Id>
C04844
LMST02020063

> <Synonyms>
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
LMST02020063

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate

> <Canonical_Smiles>
C\C(=C\C=C(/O)\C(=O)O)\C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O

> <MMDid>
3203

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 77 79  0  0  1  0            999 V2000
    0.8345    0.6034    0.0000 C   0  0  2  0  0  0
    0.8345    0.0034    0.0000 C   0  0  1  0  0  0
    0.3138    0.8966    0.0000 O   0  0
    1.3448    0.9000    0.0000 O   0  0
    0.3138   -0.3000    0.0000 C   0  0  2  0  0  0
    1.3448   -0.2897    0.0000 N   0  0
   -0.2000    0.6034    0.0000 C   0  0  1  0  0  0
    1.9379    0.8966    0.0000 P   0  0
   -0.2000    0.0034    0.0000 C   0  0  1  0  0  0
    0.3138   -0.8897    0.0000 O   0  0
    1.3345   -0.9000    0.0000 C   0  0
   -0.7103    0.8966    0.0000 C   0  0
    2.5310    0.8966    0.0000 O   0  0
    1.9379    1.4897    0.0000 O   0  0
    1.9379    0.3069    0.0000 O   0  0
   -0.7138   -0.2897    0.0000 O   0  0
   -0.2000   -1.1828    0.0000 C   0  0
    1.8586   -1.1759    0.0000 C   0  0
    0.8345   -1.1793    0.0000 O   0  0
   -0.7103    1.4897    0.0000 O   0  0
    3.1207    0.8966    0.0000 P   0  0
   -0.1897   -1.7414    0.0000 C   0  0
   -0.7138   -0.8862    0.0000 C   0  0
    3.7138    0.8966    0.0000 O   0  0
    3.1207    1.4897    0.0000 O   0  0
    3.1207    0.3069    0.0000 O   0  0
   -0.8897   -2.1586    0.0000 N   0  0
    0.3103   -2.1000    0.0000 O   0  0
    3.8414    0.3172    0.0000 C   0  0
   -1.3724   -2.4828    0.0000 C   0  0  2  0  0  0
    4.4034    0.1379    0.0000 C   0  0  1  0  0  0
   -1.8552   -2.1276    0.0000 C   0  0
   -1.3655   -3.0828    0.0000 C   0  0
    4.8759    0.4793    0.0000 O   0  0
    4.5966   -0.4276    0.0000 C   0  0  2  0  0  0
   -1.8448   -1.5379    0.0000 N   0  0
   -2.3414   -2.4621    0.0000 O   0  0
    5.3621    0.1276    0.0000 C   0  0  2  0  0  0
    5.1862   -0.4276    0.0000 C   0  0  2  0  0  0
    4.2483   -0.9069    0.0000 O   0  0
   -2.4172   -1.3414    0.0000 C   0  0  1  0  0  0
    5.8241    1.0897    0.0000 N   0  0
    5.5345   -0.9034    0.0000 O   0  0
   -2.4069   -0.7586    0.0000 C   0  0
   -2.9000   -1.6793    0.0000 C   0  0
    5.3138    1.3931    0.0000 C   0  0
    6.3448    1.3931    0.0000 C   0  0
   -3.3069   -0.5069    0.0000 N   0  0
   -1.9172   -0.4276    0.0000 O   0  0
   -2.9103   -2.2690    0.0000 C   0  0
    5.3138    1.9931    0.0000 N   0  0
    4.8000    1.1000    0.0000 O   0  0
    6.3448    1.9931    0.0000 C   0  0
   -3.7966   -0.1345    0.0000 C   0  0  2  0  0  0
   -3.4690   -2.4517    0.0000 C   0  0
    5.8276    2.2897    0.0000 C   0  0
   -3.5966    0.4172    0.0000 C   0  0
   -4.3621   -0.3000    0.0000 C   0  0
   -3.5828   -3.0241    0.0000 O   0  0
   -3.9207   -2.0621    0.0000 O   0  0
    5.8241    2.8793    0.0000 O   0  0
   -4.0448    0.7862    0.0000 N   0  0
   -3.0276    0.5759    0.0000 O   0  0
   -4.5621   -0.8586    0.0000 C   0  0
   -4.5207    1.1207    0.0000 C   0  0  1  0  0  0
   -5.1517   -0.8621    0.0000 C   0  0
   -4.3621    1.6965    0.0000 C   0  0
   -5.0793    0.9000    0.0000 C   0  0
   -5.3448   -1.4103    0.0000 C   0  0
   -3.6897    1.7103    0.0000 N   0  0
   -4.8517    2.0310    0.0000 O   0  0
   -5.9310   -1.4172    0.0000 N   0  0
   -2.8345    2.1241    0.0000 C   0  0  1  0  0  0
   -2.3448    1.7793    0.0000 C   0  0
   -2.8483    2.7241    0.0000 C   0  0
   -2.3414    1.1897    0.0000 O   0  0
   -1.8690    2.1207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 27  1  1
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 41 36  1  6
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 54 48  1  1
 50 55  1  0
 51 56  1  0
 54 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  2  0
 56 61  2  0
 57 62  1  0
 57 63  2  0
 58 64  1  0
 65 62  1  6
 64 66  1  0
 65 67  1  0
 65 68  1  0
 66 69  1  0
 67 70  1  0
 67 71  2  0
 69 72  1  0
 73 70  1  6
 73 74  1  0
 73 75  1  0
 74 76  1  0
 74 77  2  0
  7  9  1  0
 38 39  1  0
 53 56  1  0
M  END
> <Source_Id>
C04846

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(
=O)O

> <MMDid>
3204

> <Molecular_Formula>
C40H65N9O26P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
9

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1149.351605

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    1.2655    1.2655    0.0000 C   0  0  1  0  0  0
    1.2655    2.0241    0.0000 C   0  0  2  0  0  0
    0.6103    0.8931    0.0000 O   0  0
    1.9138    0.8828    0.0000 C   0  0  1  0  0  0
    1.9138    2.4000    0.0000 O   0  0
    0.6138    2.4000    0.0000 C   0  0
   -0.0379    0.5172    0.0000 C   0  0  1  0  0  0
    2.5724    1.2655    0.0000 C   0  0  2  0  0  0
    1.9103    0.1310    0.0000 O   0  0
    2.5724    2.0241    0.0000 C   0  0  2  0  0  0
    0.6138    3.1483    0.0000 O   0  0
   -0.0379   -0.2414    0.0000 C   0  0  1  0  0  0
   -0.6966    0.8897    0.0000 O   0  0
    3.2345    0.7000    0.0000 N   0  0
    3.2207    2.4000    0.0000 O   0  0
   -0.6966   -0.6276    0.0000 C   0  0  1  0  0  0
    0.6138   -0.6172    0.0000 O   0  0
   -1.3448    0.5172    0.0000 C   0  0  1  0  0  0
    4.1621    1.1862    0.0000 C   0  0
   -0.6966   -1.3759    0.0000 O   0  0
   -1.3448   -0.2414    0.0000 C   0  0  2  0  0  0
   -1.9931    0.8897    0.0000 C   0  0
    4.8103    0.8103    0.0000 C   0  0
    4.1586    1.9345    0.0000 O   0  0
   -1.3448   -1.7517    0.0000 C   0  0  1  0  0  0
   -1.9966   -0.6138    0.0000 O   0  0
   -1.9931    1.6414    0.0000 O   0  0
   -2.0035   -1.3759    0.0000 O   0  0
   -1.3448   -2.5103    0.0000 C   0  0  1  0  0  0
   -2.6517   -1.7517    0.0000 C   0  0  1  0  0  0
   -2.0035   -2.8931    0.0000 C   0  0  2  0  0  0
   -0.6966   -2.8828    0.0000 O   0  0
   -2.6517   -2.5103    0.0000 C   0  0  1  0  0  0
   -3.3034   -1.3759    0.0000 C   0  0
   -2.0069   -3.6414    0.0000 O   0  0
   -3.3034   -2.8828    0.0000 O   0  0
   -3.3034   -0.6276    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 12 17  1  6
 13 18  1  0
 14 19  1  0
 16 20  1  1
 16 21  1  0
 18 22  1  1
 19 23  1  0
 19 24  2  0
 25 20  1  6
 21 26  1  1
 22 27  1  0
 25 28  1  0
 25 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  0
 30 34  1  1
 31 35  1  1
 33 36  1  1
 34 37  1  0
  8 10  1  0
 18 21  1  0
 31 33  1  0
M  END
> <Source_Id>
C04847

> <Synonyms>
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O

> <MMDid>
3205

> <Molecular_Formula>
C20H35NO16

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.195589

$$$$

  SciTegic01210910582D

 43 43  0  0  1  0            999 V2000
   30.5677  -25.5782    0.0000 C   0  0  1  0  0  0
   31.7625  -24.8854    0.0000 C   0  0  1  0  0  0
   30.5677  -26.9765    0.0000 C   0  0  1  0  0  0
   29.3790  -24.8918    0.0000 O   0  0
   32.9767  -25.5782    0.0000 C   0  0  2  0  0  0
   31.7625  -23.4998    0.0000 O   0  0
   31.7625  -27.6821    0.0000 C   0  0  1  0  0  0
   29.3663  -27.6630    0.0000 O   0  0
   28.1905  -24.1989    0.0000 P   0  0
   32.9767  -26.9765    0.0000 C   0  0  1  0  0  0
   34.1715  -24.8791    0.0000 O   0  0
   31.7625  -29.0612    0.0000 O   0  0
   26.9955  -23.5125    0.0000 O   0  0
   27.3514  -25.7307    0.0000 O   0  0
   29.1186  -22.8006    0.0000 O   0  0
   34.1779  -27.6630    0.0000 O   0  0
   26.9955  -22.1269    0.0000 C   0  0
   25.7943  -21.4340    0.0000 C   0  0
   25.7943  -20.0547    0.0000 C   0  0
   24.5930  -22.1332    0.0000 O   0  0
   26.9955  -19.3620    0.0000 O   0  0
   23.3918  -21.4468    0.0000 C   0  0
   26.9955  -17.9827    0.0000 C   0  0
   22.2031  -22.1459    0.0000 C   0  0
   23.3853  -20.0675    0.0000 O   0  0
   28.1905  -17.2899    0.0000 C   0  0
   25.7943  -17.2899    0.0000 O   0  0
   22.2158  -23.5315    0.0000 C   0  0
   29.3917  -17.9827    0.0000 C   0  0
   21.0210  -24.2306    0.0000 C   0  0
   30.5867  -17.2899    0.0000 C   0  0
   21.0337  -25.6164    0.0000 C   0  0
   31.7817  -17.9827    0.0000 C   0  0
   19.8323  -26.3155    0.0000 C   0  0
   32.9830  -17.2899    0.0000 C   0  0
   18.6375  -25.6164    0.0000 C   0  0
   34.1779  -17.9827    0.0000 C   0  0
   18.6500  -24.2306    0.0000 C   0  0
   35.3729  -17.2899    0.0000 C   0  0
   17.4615  -23.5315    0.0000 C   0  0
   36.5742  -17.9827    0.0000 C   0  0
   17.4742  -22.1459    0.0000 C   0  0
   37.7691  -17.2899    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  6
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
  7 10  1  0
M  END
> <Source_Id>
C04848

> <Synonyms>
Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol
 Variant-surface-glycoprotein 1,2-ditetradecanoyl-sn-phosphatidylinositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC

> <MMDid>
3206

> <Molecular_Formula>
C29H55O13P

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.338032

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -0.5103    1.5759    0.0000 C   0  0  1  0  0  0
   -1.2276    1.9931    0.0000 C   0  0
   -1.2310    1.1690    0.0000 O   0  0
   -0.5069    0.7414    0.0000 C   0  0
   -1.2310    2.8172    0.0000 C   0  0
    0.2069    0.3241    0.0000 C   0  0
   -1.9448    3.2310    0.0000 C   0  0
    0.2069   -0.5034    0.0000 C   0  0
   -2.6621    2.8172    0.0000 C   0  0
    0.9310   -0.9172    0.0000 C   0  0
   -0.5069   -0.9138    0.0000 O   0  0
   -2.6621    1.9862    0.0000 C   0  0
    0.9310   -1.7448    0.0000 C   0  0
   -3.3862    1.5724    0.0000 C   0  0
    1.6448   -2.1621    0.0000 C   0  0
   -3.3862    0.7414    0.0000 C   0  0
    2.3655   -1.7448    0.0000 C   0  0
   -4.1000    0.3241    0.0000 C   0  0
    3.0862   -2.1621    0.0000 C   0  0
   -4.1000   -0.5034    0.0000 C   0  0
    3.8034   -1.7448    0.0000 C   0  0
    4.5207   -2.1621    0.0000 C   0  0
    4.5207   -2.9931    0.0000 O   0  0
    5.2345   -1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  2  3  1  0
M  END
> <Source_Id>
C04849

> <Synonyms>
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid
 (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14- trienoate
 Hepoxilin A3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid

> <Canonical_Smiles>
CCCCC\C=C/CC1O[C@H]1\C=C\C(O)C\C=C/CCCC(=O)O

> <MMDid>
3207

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

116116  0  0  1  0            999 V2000
   18.6154  -20.5590    0.0000 C   0  0  1  0  0  0
   18.6154  -19.2000    0.0000 C   0  0  2  0  0  0
   17.4382  -21.2607    0.0000 C   0  0  2  0  0  0
   19.9497  -21.7927    0.0000 N   0  0
   17.4382  -18.5359    0.0000 O   0  0
   19.7998  -18.5359    0.0000 O   0  0
   16.2606  -20.5590    0.0000 C   0  0  1  0  0  0
   17.4322  -22.6197    0.0000 O   0  0
   19.9497  -23.1517    0.0000 C   0  0
   16.2606  -19.2000    0.0000 C   0  0  1  0  0  0
   21.1588  -18.5359    0.0000 P   0  0
   15.0962  -21.2550    0.0000 O   0  0
   16.2606  -23.2898    0.0000 C   0  0
   21.1273  -23.8287    0.0000 C   0  0
   18.7782  -23.8417    0.0000 O   0  0
   15.0962  -18.5359    0.0000 C   0  0
   22.5119  -18.5359    0.0000 O   0  0
   21.1588  -17.1769    0.0000 O   0  0
   21.1588  -19.8702    0.0000 O   0  0
   16.2548  -24.6559    0.0000 C   0  0
   15.0962  -22.6138    0.0000 C   0  0
   13.8802  -19.2117    0.0000 O   0  0
   23.8709  -18.5359    0.0000 P   0  0
   14.7447  -26.0207    0.0000 N   0  0
   17.4322  -25.3317    0.0000 O   0  0
   25.2946  -18.5217    0.0000 O   0  0
   23.8709  -17.1769    0.0000 O   0  0
   23.8650  -19.8702    0.0000 O   0  0
   14.7447  -27.5308    0.0000 C   0  0  2  0  0  0
   13.4479  -27.9818    0.0000 C   0  0
   15.8787  -28.3074    0.0000 C   0  0
   12.3397  -26.8044    0.0000 N   0  0
   13.4479  -29.3289    0.0000 O   0  0
   11.8136  -25.3822    0.0000 C   0  0  2  0  0  0
   10.4981  -25.0623    0.0000 C   0  0
   12.8341  -24.5175    0.0000 C   0  0
    9.4706  -25.9456    0.0000 C   0  0
   14.1496  -24.8621    0.0000 O   0  0
   12.3713  -23.2710    0.0000 O   0  0
    8.3120  -25.2510    0.0000 C   0  0
    7.0960  -26.2655    0.0000 N   0  0
    8.3062  -23.8849    0.0000 O   0  0
    7.1088  -28.0135    0.0000 C   0  0  2  0  0  0
    8.3870  -28.4773    0.0000 C   0  0
    6.0065  -28.7702    0.0000 C   0  0
    8.3870  -29.8046    0.0000 N   0  0
    9.5023  -27.6748    0.0000 O   0  0
    4.7210  -28.3203    0.0000 C   0  0
    8.3997  -31.1260    0.0000 C   0  0  1  0  0  0
    3.8787  -29.3537    0.0000 C   0  0
    9.7085  -31.5772    0.0000 C   0  0
    7.2588  -31.9028    0.0000 C   0  0
    2.6179  -28.9025    0.0000 C   0  0
    9.7085  -32.9172    0.0000 N   0  0
   10.8051  -30.7945    0.0000 O   0  0
    1.7544  -29.9429    0.0000 N   0  0
    9.7085  -34.2517    0.0000 C   0  0  1  0  0  0
   11.0182  -34.6967    0.0000 C   0  0
    8.5744  -35.0225    0.0000 C   0  0
   12.1207  -33.9073    0.0000 O   0  0
   11.0182  -36.0557    0.0000 O   0  0
   26.4027  -17.9567    0.0000 C   0  0
   78.3197  -18.6084    0.0000 C   0  0
   79.5865  -17.9448    0.0000 C   0  0
   77.0457  -17.9448    0.0000 C   0  0
   80.8534  -18.6084    0.0000 C   0  0
   79.5865  -16.6107    0.0000 C   0  0
   73.2382  -18.6084    0.0000 C   0  0
   74.5050  -17.9448    0.0000 C   0  0
   71.9711  -17.9448    0.0000 C   0  0
   75.7648  -18.6084    0.0000 C   0  0
   74.5050  -16.6107    0.0000 C   0  0
   68.1563  -18.6084    0.0000 C   0  0
   69.4232  -17.9448    0.0000 C   0  0
   66.8896  -17.9448    0.0000 C   0  0
   70.6902  -18.6084    0.0000 C   0  0
   69.4232  -16.6107    0.0000 C   0  0
   63.0820  -18.6084    0.0000 C   0  0
   64.3559  -17.9448    0.0000 C   0  0
   61.8151  -17.9448    0.0000 C   0  0
   65.6228  -18.6084    0.0000 C   0  0
   64.3559  -16.6107    0.0000 C   0  0
   58.0005  -18.6084    0.0000 C   0  0
   59.2673  -17.9448    0.0000 C   0  0
   56.7334  -17.9448    0.0000 C   0  0
   60.5340  -18.6084    0.0000 C   0  0
   59.2673  -16.6107    0.0000 C   0  0
   52.9258  -18.6084    0.0000 C   0  0
   54.1926  -17.9448    0.0000 C   0  0
   51.6589  -17.9448    0.0000 C   0  0
   55.4666  -18.6084    0.0000 C   0  0
   54.1926  -16.6107    0.0000 C   0  0
   47.8443  -18.6084    0.0000 C   0  0
   49.1111  -17.9448    0.0000 C   0  0
   46.5703  -17.9448    0.0000 C   0  0
   50.3851  -18.6084    0.0000 C   0  0
   49.1111  -16.6107    0.0000 C   0  0
   42.7628  -18.6084    0.0000 C   0  0
   44.0366  -17.9448    0.0000 C   0  0
   41.5029  -17.9448    0.0000 C   0  0
   45.3034  -18.6084    0.0000 C   0  0
   44.0366  -16.6107    0.0000 C   0  0
   37.6882  -18.6084    0.0000 C   0  0
   38.9549  -17.9448    0.0000 C   0  0
   36.4143  -17.9448    0.0000 C   0  0
   40.2220  -18.6084    0.0000 C   0  0
   38.9549  -16.6107    0.0000 C   0  0
   32.6137  -18.6084    0.0000 C   0  0
   33.8806  -17.9448    0.0000 C   0  0
   31.3468  -17.9448    0.0000 C   0  0
   35.1474  -18.6084    0.0000 C   0  0
   33.8806  -16.6107    0.0000 C   0  0
   27.6078  -18.6059    0.0000 C   0  0
   28.8397  -17.9567    0.0000 C   0  0
   30.0644  -18.6059    0.0000 C   0  0
   28.8397  -16.6778    0.0000 C   0  0
 53 56  1  0
 54 57  1  0
 57 58  1  0
 57 59  1  1
 58 60  1  0
 58 61  2  0
  7 10  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 11 17  1  0
 11 18  1  0
 11 19  2  0
 13 20  1  0
 13 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 20 25  2  0
 23 26  1  0
 23 27  1  0
 23 28  2  0
 29 24  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  2  0
 34 32  1  6
 34 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 36 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  2  0
 43 41  1  6
 43 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  2  0
 45 48  1  0
 49 46  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  0
 50 53  1  0
 51 54  1  0
 51 55  2  0
 98 99  2  0
 79 81  1  0
 98100  1  0
 69 72  1  0
 99101  1  0
 79 82  1  0
 99102  1  0
101 95  1  0
 81 75  1  0
 71 65  1  0
103104  2  0
 64 67  1  0
103105  1  0
 83 84  2  0
104106  1  0
104107  1  0
106100  1  0
 83 85  1  0
 73 74  2  0
108109  2  0
 84 86  1  0
108110  1  0
 63 65  1  0
109111  1  0
 84 87  1  0
109112  1  0
111105  1  0
 86 80  1  0
 73 75  1  0
 68 69  2  0
 88 89  2  0
 62113  1  0
113114  2  0
114115  1  0
114116  1  0
115110  1  0
 74 76  1  0
 88 90  1  0
 26 62  1  0
 89 91  1  0
 74 77  1  0
 89 92  1  0
 91 85  1  0
 76 70  1  0
 68 70  1  0
 93 94  2  0
 64 66  1  0
 93 95  1  0
 78 79  2  0
 94 96  1  0
 69 71  1  0
 94 97  1  0
 96 90  1  0
 78 80  1  0
 63 64  2  0
M  END
> <Source_Id>
C04851

> <Synonyms>
MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol
 Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L- lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho- undecaprenol

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C
=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)[C@@H]1NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
3208

> <Molecular_Formula>
C86H143N7O21P2

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1671.981232

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    4.8512  -12.1961    0.0000 C   0  0
    4.0320  -12.1996    0.0000 C   0  0
    5.5585  -11.7835    0.0000 C   0  0  2  0  0  0
    3.2971  -11.7870    0.0000 C   0  0
    6.2720  -12.1892    0.0000 C   0  0
    5.5551  -10.9643    0.0000 O   0  0
    2.5760  -12.2176    0.0000 C   0  0
    6.9793  -11.7766    0.0000 C   0  0
    1.8514  -11.8008    0.0000 C   0  0
    7.6935  -12.1789    0.0000 C   0  0
    1.1303  -12.2210    0.0000 C   0  0
    8.4001  -11.7621    0.0000 C   0  0
    0.4134  -11.8152    0.0000 C   0  0  1  0  0  0
    9.1143  -12.1720    0.0000 O   0  0
    8.3932  -10.9436    0.0000 O   0  0
   -0.2974  -12.2210    0.0000 C   0  0
    0.4134  -10.9927    0.0000 O   0  0
   -0.2974  -13.0504    0.0000 C   0  0
    0.4134  -13.4707    0.0000 C   0  0
    1.1303  -13.0504    0.0000 C   0  0
    1.8548  -13.4707    0.0000 C   0  0
    2.5794  -13.0539    0.0000 C   0  0
    3.3143  -13.4707    0.0000 C   0  0
    4.0424  -13.0470    0.0000 C   0  0
    4.7667  -13.4667    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C04853
HMDB01509
LMFA03020018

> <Synonyms>
20-OH-Leukotriene B4
 20-OH-LTB4
 20-Hydroxy-leukotriene B4
 (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14- tetraenoate
 (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14- tetraenoate
20-Hydroxy-leukotriene B4
LMFA03020018

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
20-OH-Leukotriene B4

> <Canonical_Smiles>
OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
3209

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 45 49  0  0  1  0            999 V2000
    4.7586    0.5207    0.0000 N   0  0
    3.9759    0.7966    0.0000 C   0  0
    4.5690   -0.7724    0.0000 C   0  0  2  0  0  0
    5.2690    1.1793    0.0000 C   0  0
    3.9966    1.6276    0.0000 C   0  0
    3.2483    0.3931    0.0000 N   0  0
    3.9414   -0.3207    0.0000 O   0  0
    4.3379   -1.4828    0.0000 C   0  0  1  0  0  0
    4.7966    1.8690    0.0000 N   0  0
    3.2828    2.0586    0.0000 C   0  0
    2.5345    0.8241    0.0000 C   0  0
    3.3276   -0.7586    0.0000 C   0  0  1  0  0  0
    3.5724   -1.4828    0.0000 C   0  0  1  0  0  0
    4.6345   -2.0931    0.0000 O   0  0
    2.5517    1.6621    0.0000 N   0  0
    3.3000    2.8931    0.0000 N   0  0
    2.6138   -0.5379    0.0000 C   0  0
    3.1379   -2.1000    0.0000 O   0  0
    2.0069   -0.5103    0.0000 O   0  0
    1.1862   -0.5069    0.0000 P   0  0
    0.1621   -0.5103    0.0000 O   0  0
    1.1862   -1.3897    0.0000 O   0  0
    1.1897    0.3414    0.0000 O   0  0
   -0.7862   -0.5069    0.0000 P   0  0
   -1.6000   -0.5103    0.0000 O   0  0
   -0.7793   -1.3552    0.0000 O   0  0
   -0.7862    0.3414    0.0000 O   0  0
   -2.4793   -0.4931    0.0000 C   0  0
   -2.9586   -0.8724    0.0000 C   0  0  1  0  0  0
   -3.5897   -0.4552    0.0000 O   0  0
   -3.1586   -1.6483    0.0000 C   0  0  2  0  0  0
   -4.1966   -0.9310    0.0000 C   0  0  2  0  0  0
   -3.9448   -1.6621    0.0000 C   0  0  2  0  0  0
   -2.6897   -2.3034    0.0000 O   0  0
   -4.5828    0.0586    0.0000 N   0  3
   -4.3759   -2.3034    0.0000 O   0  0
   -3.8621    0.4759    0.0000 C   0  0
   -5.3069    0.4759    0.0000 C   0  0  2  0  0  0
   -3.8621    1.3103    0.0000 C   0  0
   -5.3069    1.3103    0.0000 C   0  0
   -6.0241    0.0586    0.0000 O   0  0
   -4.5828    1.7241    0.0000 C   0  0
   -3.1414    1.7241    0.0000 C   0  0
   -3.1414    2.5586    0.0000 N   0  0
   -2.4207    1.3069    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  1  0
 37 39  2  0
 38 40  1  0
 38 41  1  1
 39 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 42  1  0
M  CHG  1  35   1
M  END
> <Source_Id>
C04856

> <Synonyms>
(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide

> <Canonical_Smiles>
NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
3210

> <Molecular_Formula>
C21H32N7O15P2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
684.143716

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
   -0.0500  -38.8417    0.0000 C   0  0
   -0.0500  -39.6667    0.0000 C   0  0
    0.6662  -40.0792    0.0000 C   0  0
    0.6662  -38.4292    0.0000 C   0  0
    1.3782  -38.8417    0.0000 C   0  0
    1.3747  -39.6667    0.0000 C   0  0
    2.0874  -40.0822    0.0000 C   0  0
    2.8036  -39.6728    0.0000 C   0  0
    2.8071  -38.8478    0.0000 C   0  0
    2.0944  -38.4322    0.0000 O   0  0
    3.5233  -38.4383    0.0000 C   0  0
    4.2339  -38.8558    0.0000 C   0  0
    4.9501  -38.4464    0.0000 C   0  0
    4.9536  -37.6214    0.0000 C   0  0
    4.2409  -37.2058    0.0000 C   0  0
    3.5247  -37.6153    0.0000 C   0  0
    2.0839  -40.9072    0.0000 O   0  0
    0.6681  -40.9042    0.0000 O   0  0
   -0.7643  -38.4288    0.0000 O   0  0
    5.6698  -37.2119    0.0000 O   0  0
   -1.4789  -38.8409    0.0000 C   0  0  2  0  0  0
   -2.1898  -38.4297    0.0000 O   0  0
   -2.9045  -38.8419    0.0000 C   0  0  1  0  0  0
   -2.9049  -39.6669    0.0000 C   0  0  2  0  0  0
   -2.1907  -40.0797    0.0000 C   0  0  1  0  0  0
   -1.4760  -39.6676    0.0000 C   0  0  1  0  0  0
   -3.6188  -38.4290    0.0000 C   0  0
   -3.6196  -40.0790    0.0000 O   0  0
   -2.1911  -40.9047    0.0000 O   0  0
   -0.7609  -40.0790    0.0000 O   0  0
   -0.7375  -42.0083    0.0000 C   0  0  1  0  0  0
   -0.9917  -42.7959    0.0000 C   0  0  1  0  0  0
   -1.4042  -41.5250    0.0000 O   0  0
   -2.0734  -42.0117    0.0000 C   0  0
   -1.8167  -42.7959    0.0000 C   0  0  1  0  0  0
   -0.5061  -43.4628    0.0000 O   0  0
   -2.3009  -43.4638    0.0000 O   0  0
   -2.5375  -42.3833    0.0000 C   0  0
   -2.5406  -41.5583    0.0000 O   0  0
   -4.3334  -38.8411    0.0000 O   0  0
  1 19  1  0
  8  9  2  0
 14 20  1  0
  9 10  1  0
 21 19  1  1
 10  5  1  0
  9 11  1  0
  1  2  2  0
  2  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  3  6  2  0
 23 27  1  1
  5  4  2  0
 24 28  1  6
  4  1  1  0
 25 29  1  1
 11 12  2  0
 26 30  1  6
 12 13  1  0
 31 30  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 32 31  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 32  1  0
  5  6  1  0
 32 36  1  6
  7 17  2  0
 35 37  1  6
  6  7  1  0
 35 38  1  1
  3 18  1  0
 38 39  1  0
  7  8  1  0
 27 40  1  0
M  END
> <Source_Id>
C04858

> <Synonyms>
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]
 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'- trihydroxyflavone
 Apiin
 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5- hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one
 Apioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O

> <MMDid>
3211

> <Molecular_Formula>
C26H28O14

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.14791

$$$$

  SciTegic01210910582D

 42 48  0  0  1  0            999 V2000
    8.4389   -8.2127    0.0000 O   0  0
    7.7217   -8.6161    0.0000 C   0  0  2  0  0  0
    7.0045   -8.2058    0.0000 O   0  0
    7.7217   -9.4437    0.0000 C   0  0  1  0  0  0
    6.2872   -8.6196    0.0000 C   0  0  1  0  0  0
    7.0045   -9.8575    0.0000 C   0  0  2  0  0  0
    8.4355   -9.8575    0.0000 O   0  0
    6.2872   -9.4471    0.0000 C   0  0  2  0  0  0
    5.5700   -8.2058    0.0000 C   0  0
    7.0079  -10.6851    0.0000 O   0  0
    5.5734   -9.8609    0.0000 O   0  0
    4.8527   -8.6127    0.0000 O   0  0
   14.7929   -2.8340    0.0000 C   0  0
   15.1980   -3.5333    0.0000 C   0  0  2  0  0  0
   15.5981   -2.8340    0.0000 C   0  0
   16.3073   -2.4204    0.0000 O   0  0
   14.4985   -3.9375    0.0000 O   0  0
   14.4985   -4.7416    0.0000 C   0  0  1  0  0  0
   15.8934   -4.7416    0.0000 C   0  0
   15.8934   -3.9375    0.0000 C   0  0
   13.1601   -4.7450    0.0000 C   0  0  2  0  0  0
   14.4992   -5.5242    0.0000 O   0  0
   13.1567   -5.5208    0.0000 C   0  0  1  0  0  0
   12.6106   -4.1920    0.0000 C   0  0
   13.8331   -5.9159    0.0000 C   0  0  2  0  0  0
   12.4837   -5.8987    0.0000 C   0  0  2  0  0  0
   13.8124   -6.6882    0.0000 C   0  0
   12.4734   -6.6709    0.0000 C   0  0  1  0  0  0
   11.8176   -5.5036    0.0000 C   0  0
   12.4803   -5.1230    0.0000 C   0  0
   11.8038   -7.0557    0.0000 C   0  0  1  0  0  0
   11.1412   -5.8884    0.0000 C   0  0
   11.1377   -6.6640    0.0000 C   0  0  2  0  0  0
   11.8038   -7.8315    0.0000 C   0  0
   10.4613   -7.0454    0.0000 C   0  0  2  0  0  0
   11.1274   -8.2162    0.0000 C   0  0
   10.4579   -7.8246    0.0000 C   0  0
    9.7883   -6.6606    0.0000 C   0  0
   10.4544   -6.2731    0.0000 C   0  0
    9.7883   -8.2127    0.0000 C   0  0
    9.1118   -7.0454    0.0000 C   0  0
    9.1118   -7.8246    0.0000 C   0  0  2  0  0  0
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
 14 13  1  1
 14 15  1  6
 15 16  1  0
 18 17  1  6
 19 20  1  0
 20 14  1  0
 18 21  1  0
 18 22  1  0
 23 21  1  1
 21 24  1  6
 25 22  1  1
 23 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  1
 28 31  1  0
 29 32  1  0
 31 33  1  0
 31 34  1  6
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  0
 35 39  1  1
 37 40  1  0
 38 41  1  0
 40 42  1  0
 42  1  1  1
 23 25  1  0
 28 27  1  1
 33 32  1  1
 36 37  2  0
 41 42  1  0
 14 17  1  0
 18 19  1  1
M  END
> <Source_Id>
C04859

> <Synonyms>
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside

> <Canonical_Smiles>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@]17CC[C@@](C)(CO)O7

> <MMDid>
3212

> <Molecular_Formula>
C33H52O9

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.361135

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    1.7069    1.3069    0.0000 C   0  0  1  0  0  0
    1.7069    0.5483    0.0000 C   0  0  1  0  0  0
    1.1172    1.7310    0.0000 O   0  0
    2.3655    1.6828    0.0000 O   0  0
    1.0552    0.1759    0.0000 O   0  0
    2.3655    0.1655    0.0000 C   0  0  2  0  0  0
    0.4655    2.1034    0.0000 C   0  0  1  0  0  0
    3.0138    1.3069    0.0000 C   0  0  1  0  0  0
    0.4103   -0.2000    0.0000 C   0  0  2  0  0  0
    3.0138    0.5483    0.0000 C   0  0  1  0  0  0
    2.3655   -0.5828    0.0000 O   0  0
   -0.1897    1.7207    0.0000 C   0  0  2  0  0  0
    0.4655    2.8621    0.0000 C   0  0  1  0  0  0
    3.6621    1.6828    0.0000 C   0  0
    0.4103   -0.9586    0.0000 C   0  0  2  0  0  0
   -0.2483    0.1759    0.0000 O   0  0
    3.6655    0.1759    0.0000 O   0  0
   -0.8414    2.1034    0.0000 C   0  0  1  0  0  0
   -0.1931    0.9690    0.0000 O   0  0
   -0.1897    3.2379    0.0000 O   0  0
    1.1172    3.2379    0.0000 O   0  0
    3.6621    2.4310    0.0000 O   0  0
   -0.2483   -1.3414    0.0000 C   0  0  1  0  0  0
    1.0586   -1.3345    0.0000 O   0  0
   -0.9000   -0.2000    0.0000 C   0  0  1  0  0  0
   -0.8414    2.8621    0.0000 C   0  0  2  0  0  0
   -1.4931    1.7310    0.0000 O   0  0
   -0.2517   -2.0931    0.0000 O   0  0
   -0.9000   -0.9586    0.0000 C   0  0  1  0  0  0
   -1.5483    0.1759    0.0000 C   0  0
   -1.4897    3.2379    0.0000 C   0  0
   -0.9000   -2.4690    0.0000 C   0  0  1  0  0  0
   -1.5483   -1.3310    0.0000 O   0  0
   -1.5483    0.9241    0.0000 O   0  0
   -1.4897    3.9862    0.0000 O   0  0
   -1.5586   -2.0931    0.0000 O   0  0
   -0.9000   -3.2241    0.0000 C   0  0  2  0  0  0
   -2.2069   -2.4690    0.0000 C   0  0  1  0  0  0
   -1.5586   -3.6103    0.0000 C   0  0  2  0  0  0
   -0.2483   -3.6000    0.0000 O   0  0
   -2.2069   -3.2241    0.0000 C   0  0  2  0  0  0
   -2.8552   -2.0931    0.0000 C   0  0
   -1.5586   -4.3586    0.0000 O   0  0
   -2.8586   -3.5966    0.0000 O   0  0
   -2.8552   -1.3414    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  7  3  1  1
  4  8  1  0
  9  5  1  6
  6 10  1  0
  6 11  1  6
  7 12  1  0
  7 13  1  0
  8 14  1  6
  9 15  1  0
  9 16  1  0
 10 17  1  1
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 15 23  1  0
 15 24  1  1
 16 25  1  0
 18 26  1  0
 18 27  1  6
 23 28  1  1
 23 29  1  0
 25 30  1  1
 26 31  1  1
 32 28  1  6
 29 33  1  6
 30 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  1
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  6
 42 45  1  0
  8 10  1  0
 20 26  1  0
 25 29  1  0
 39 41  1  0
M  END
> <Source_Id>
C04861

> <Synonyms>
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D- mannose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]1O

> <MMDid>
3213

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 50 49  0  0  0  0            999 V2000
   -1.0069    0.3138    0.0000 C   0  0
   -0.3345    0.7034    0.0000 O   0  0
   -1.0069   -0.4552    0.0000 C   0  0
   -1.6724    0.7000    0.0000 S   0  0
    0.4414    0.7034    0.0000 P   0  0
   -0.3345   -0.8483    0.0000 O   0  0
   -2.3448    1.0862    0.0000 C   0  0
    1.2069    0.7034    0.0000 C   0  0
    0.4345    1.4828    0.0000 O   0  0
    0.4379   -0.0690    0.0000 O   0  0
   -0.3379   -1.6965    0.0000 P   0  0
   -3.0172    0.7000    0.0000 C   0  0
    1.8793    0.3138    0.0000 C   0  0
    0.3897   -1.6965    0.0000 O   0  0
   -1.1138   -1.6965    0.0000 O   0  0
   -0.3207   -2.5966    0.0000 O   0  0
   -3.6862    1.0862    0.0000 C   0  0
    2.5517    0.7034    0.0000 C   0  0
    0.7759   -2.3690    0.0000 C   0  0
   -4.3586    0.7000    0.0000 C   0  0
    3.2241    0.3138    0.0000 C   0  0
    1.5517   -2.3690    0.0000 C   0  0
   -5.0276    1.0862    0.0000 C   0  0
    3.8931    0.7034    0.0000 C   0  0
    1.9379   -3.0379    0.0000 N   0  3
   -5.7000    0.7000    0.0000 C   0  0
    4.5621    0.3138    0.0000 C   0  0
    2.9931   -3.0000    0.0000 C   0  0
    1.4172   -3.8034    0.0000 C   0  0
    2.4966   -3.8655    0.0000 C   0  0
   -6.3690    1.0862    0.0000 C   0  0
    5.2345    0.7034    0.0000 C   0  0
   -6.3690    1.8621    0.0000 C   0  0
    5.9069    0.3138    0.0000 C   0  0
   -5.6966    2.2483    0.0000 C   0  0
    5.9069   -0.4552    0.0000 C   0  0
   -5.0241    1.8621    0.0000 C   0  0
    5.2345   -0.8483    0.0000 C   0  0
   -4.3586    2.2483    0.0000 C   0  0
    4.5621   -0.4552    0.0000 C   0  0
   -3.6862    1.8621    0.0000 C   0  0
    3.8966   -0.8483    0.0000 C   0  0
   -3.0138    2.2483    0.0000 C   0  0
    3.2241   -0.4552    0.0000 C   0  0
   -2.3448    1.8621    0.0000 C   0  0
    2.5517   -0.8483    0.0000 C   0  0
   -1.6724    2.2483    0.0000 C   0  0
    1.8793   -0.4552    0.0000 C   0  0
   -1.0035    1.8621    0.0000 C   0  0
    1.2138   -0.8483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
M  CHG  1  25   1
M  END
> <Source_Id>
C04862

> <Synonyms>
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCSC(COP(=O)(O)OCC[N+](C)(C)C)OP(=O)(O)CCCCCCCCCCCCCCCC

> <MMDid>
3214

> <Molecular_Formula>
C39H84NO7P2S

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
772.544923

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    0.6793    0.3724    0.0000 C   0  0  1  0  0  0
    0.0310    0.7793    0.0000 C   0  0  1  0  0  0
    1.3379    0.7793    0.0000 C   0  0  2  0  0  0
    0.7103   -0.7759    0.0000 O   0  0
    0.0310    1.5379    0.0000 C   0  0  2  0  0  0
   -0.6207    0.4069    0.0000 O   0  0
    1.3379    1.5379    0.0000 C   0  0  1  0  0  0
    1.9828    0.2759    0.0000 N   0  0
    0.0207   -1.2034    0.0000 C   0  0  2  0  0  0
    0.6793    1.9138    0.0000 O   0  0
   -0.6207    1.9138    0.0000 C   0  0
   -1.3724    0.4069    0.0000 S   0  0
    1.9862    1.9138    0.0000 O   0  0
    2.9759    0.5759    0.0000 C   0  0
   -0.6379   -0.8276    0.0000 O   0  0
    0.0207   -1.9621    0.0000 C   0  0  1  0  0  0
   -0.6207    2.6621    0.0000 O   0  0
   -1.3724    1.1586    0.0000 O   0  0
   -2.1241    0.4069    0.0000 O   0  0
   -1.3759   -0.3414    0.0000 O   0  0
    3.6241    0.2034    0.0000 C   0  0
    2.9621    1.3276    0.0000 O   0  0
   -1.2862   -1.2034    0.0000 C   0  0
   -0.6379   -2.3448    0.0000 C   0  0  2  0  0  0
    0.6724   -2.3379    0.0000 O   0  0
   -1.2862   -1.9621    0.0000 C   0  0
   -1.9345   -0.8276    0.0000 C   0  0
   -0.6379   -3.0966    0.0000 O   0  0
   -2.5862   -1.2034    0.0000 O   0  0
   -1.9345   -0.0793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  9  4  1  1
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 12 20  2  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 16 24  1  0
 16 25  1  6
 23 26  2  0
 23 27  1  0
 24 28  1  1
 27 29  1  0
 27 30  2  0
  7 10  1  0
 24 26  1  0
M  END
> <Source_Id>
C04864

> <Synonyms>
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
3215

> <Molecular_Formula>
C14H21NO14S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.06828

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    0.7655    0.0345    0.0000 C   0  0  1  0  0  0
    1.4241    0.4172    0.0000 C   0  0  2  0  0  0
    0.7655   -0.7138    0.0000 O   0  0
    0.1172    0.4172    0.0000 C   0  0  1  0  0  0
    1.4241    1.1759    0.0000 C   0  0  1  0  0  0
    2.3034    0.0310    0.0000 N   0  0
    0.1172   -1.0931    0.0000 C   0  0  2  0  0  0
    0.1172    1.1759    0.0000 C   0  0  2  0  0  0
   -0.5345    0.0448    0.0000 O   0  0
    0.7655    1.5483    0.0000 O   0  0
    2.0724    1.5517    0.0000 O   0  0
    2.3034   -0.7207    0.0000 C   0  0
   -0.5414   -0.7172    0.0000 O   0  0
    0.1172   -1.8517    0.0000 C   0  0  1  0  0  0
   -0.5345    1.5483    0.0000 C   0  0
    1.6552   -1.0931    0.0000 C   0  0
    2.9552   -1.0897    0.0000 O   0  0
   -1.1931   -1.0931    0.0000 C   0  0
   -0.5414   -2.2345    0.0000 C   0  0  2  0  0  0
    0.7655   -2.2241    0.0000 O   0  0
   -0.5310    2.3000    0.0000 O   0  0
   -1.1931   -1.8517    0.0000 C   0  0
   -1.8414   -0.7172    0.0000 C   0  0
   -0.5448   -2.9828    0.0000 O   0  0
   -1.2828    2.3000    0.0000 S   0  0
   -2.4897   -1.0931    0.0000 O   0  0
   -1.8414    0.0345    0.0000 O   0  0
   -1.2828    3.0483    0.0000 O   0  0
   -2.0345    2.3000    0.0000 O   0  0
   -1.2862    1.5483    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  1
 21 25  1  0
 23 26  1  0
 23 27  2  0
 25 28  1  0
 25 29  2  0
 25 30  2  0
  8 10  1  0
 19 22  1  0
M  END
> <Source_Id>
C04865

> <Synonyms>
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
3216

> <Molecular_Formula>
C14H21NO14S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.06828

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   13.0586  -17.9535    0.0000 C   0  0  1  0  0  0
   11.8655  -17.2517    0.0000 C   0  0  2  0  0  0
   11.9227  -18.6363    0.0000 O   0  0
   14.2772  -17.2582    0.0000 C   0  0
   10.6724  -17.9535    0.0000 C   0  0
   11.8783  -15.8608    0.0000 C   0  0
   15.4768  -17.9535    0.0000 C   0  0
    9.4663  -17.2582    0.0000 C   0  0
   16.6764  -17.2582    0.0000 C   0  0
   17.8823  -17.9535    0.0000 C   0  0
   16.6764  -15.8671    0.0000 C   0  0
   19.0818  -17.2582    0.0000 C   0  0
   20.2814  -17.9535    0.0000 C   0  0
   21.4873  -17.2582    0.0000 C   0  0
   22.6869  -17.9535    0.0000 C   0  0
   21.4873  -15.8671    0.0000 C   0  0
   23.8928  -17.2582    0.0000 C   0  0
   25.0923  -17.9535    0.0000 O   0  0
   23.8928  -15.8671    0.0000 O   0  0
   26.5278  -17.2326    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
  2  3  1  1
M  END
> <Source_Id>
C04867

> <Synonyms>
Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate

> <Canonical_Smiles>
CC[C@@]1(C)O[C@H]1CC\C(=C\CC\C(=C\C(=O)OC)\C)\C

> <MMDid>
3217

> <Molecular_Formula>
C17H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.203845

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   19.1989  -14.8106    0.0000 C   0  0
   17.9914  -14.1105    0.0000 O   0  0
   19.1989  -16.2238    0.0000 C   0  0
   20.4260  -14.1105    0.0000 N   0  0
   16.7900  -14.8106    0.0000 C   0  0
   20.4260  -16.9369    0.0000 C   0  0
   17.9914  -16.9177    0.0000 Cl  0  0
   21.6336  -14.8106    0.0000 C   0  0
   16.7965  -16.2174    0.0000 C   0  0
   15.5760  -14.1105    0.0000 C   0  0
   21.6336  -16.2238    0.0000 C   0  0
   15.5825  -16.9048    0.0000 C   0  0
   14.3682  -14.8171    0.0000 C   0  0
   22.8478  -16.9177    0.0000 C   0  0
   14.3682  -16.2046    0.0000 C   0  0
   24.0553  -16.2111    0.0000 F   0  0
   22.8541  -18.3115    0.0000 F   0  0
   24.0682  -17.6049    0.0000 F   0  0
   13.1607  -16.9048    0.0000 O   0  0
   13.1607  -18.3052    0.0000 C   0  0
   14.3682  -18.9989    0.0000 C   0  0
   11.9465  -18.9989    0.0000 C   0  0
   14.3682  -20.3993    0.0000 O   0  0
   15.5760  -18.3052    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
  8 11  2  0
 13 15  2  0
M  END
> <Source_Id>
C04871

> <Synonyms>
(RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]- propionic acid

> <Canonical_Smiles>
CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O

> <MMDid>
3218

> <Molecular_Formula>
C15H11ClF3NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.03287131

$$$$

  SciTegic01210910582D

 49 48  0  0  0  0            999 V2000
   -0.4759    0.0414    0.0000 C   0  0
   -0.4759   -0.7483    0.0000 C   0  0
    0.2069    0.4345    0.0000 N   0  0
   -1.1586    0.4345    0.0000 S   0  0
    0.2069   -1.1448    0.0000 O   0  0
    0.8862    0.0414    0.0000 C   0  0
   -1.8448    0.0345    0.0000 C   0  0
    0.2034   -1.9241    0.0000 P   0  0
    1.5690    0.4345    0.0000 C   0  0
   -2.5207    0.4276    0.0000 C   0  0
    0.9862   -1.9207    0.0000 O   0  0
   -0.5862   -1.9207    0.0000 O   0  0
    0.2034   -2.7138    0.0000 O   0  0
    2.2517    0.0414    0.0000 C   0  0
   -3.2034    0.0345    0.0000 C   0  0
    1.3828   -2.6034    0.0000 C   0  0
    2.9345    0.4345    0.0000 C   0  0
   -3.8897    0.4276    0.0000 C   0  0
    2.2483   -2.6172    0.0000 C   0  0
    3.6172    0.0414    0.0000 C   0  0
   -4.5724    0.0345    0.0000 C   0  0
    2.6690   -3.3759    0.0000 N   0  3
    4.2931    0.4345    0.0000 C   0  0
   -5.2552    0.4276    0.0000 C   0  0
    3.1207   -4.2793    0.0000 C   0  0
    2.0724   -4.2793    0.0000 C   0  0
    3.6000   -3.3621    0.0000 C   0  0
    4.9793    0.0414    0.0000 C   0  0
   -5.9310    0.0345    0.0000 C   0  0
    5.6621    0.4345    0.0000 C   0  0
   -6.6138    0.4276    0.0000 C   0  0
    5.6621    1.2207    0.0000 C   0  0
   -6.6138    1.2172    0.0000 C   0  0
    4.9793    1.6138    0.0000 C   0  0
   -5.9310    1.6103    0.0000 C   0  0
    4.2931    1.2207    0.0000 C   0  0
   -5.2552    1.2172    0.0000 C   0  0
    3.6172    1.6138    0.0000 C   0  0
   -4.5724    1.6103    0.0000 C   0  0
    2.9345    1.2207    0.0000 C   0  0
   -3.8897    1.2172    0.0000 C   0  0
    2.2517    1.6138    0.0000 C   0  0
   -3.2034    1.6103    0.0000 C   0  0
    1.5690    1.2207    0.0000 C   0  0
   -2.5207    1.2172    0.0000 C   0  0
    0.8862    1.6138    0.0000 C   0  0
   -1.8448    1.6103    0.0000 C   0  0
    0.2034    1.2241    0.0000 O   0  0
    0.8966    2.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  2  0
M  CHG  1  22   1
M  END
> <Source_Id>
C04873

> <Synonyms>
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCSC(COP(=O)(O)OCC[N+](C)(C)C)NCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
3219

> <Molecular_Formula>
C39H82N2O6PS

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
737.56367

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.8160  -15.8037    0.0000 C   0  0
   19.8160  -17.2161    0.0000 C   0  0
   18.5898  -15.1102    0.0000 N   0  0
   21.0357  -15.0910    0.0000 N   0  0
   18.5898  -17.9286    0.0000 N   0  0
   21.0485  -17.9286    0.0000 C   0  0
   17.3763  -15.8037    0.0000 C   0  0
   22.2684  -15.7972    0.0000 C   0  0
   17.3828  -17.2224    0.0000 C   0  0
   22.2812  -17.2224    0.0000 N   0  0
   21.0422  -19.3218    0.0000 O   0  0
   23.4754  -15.0910    0.0000 N   0  0
   16.1822  -17.9286    0.0000 C   0  0
   14.9754  -17.2353    0.0000 C   0  0
   16.1379  -19.2062    0.0000 O   0  0
   13.7618  -17.9286    0.0000 C   0  0
   14.9754  -15.8358    0.0000 O   0  0
   12.5550  -17.2353    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C04874
DIHYDRO-NEO-PTERIN

> <Synonyms>
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8- dihydropteridine
 Dihydroneopterin
7,8-dihydro-D-neopterin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8- dihydropteridine

> <Canonical_Smiles>
NC1=NC2=C(N=C(CN2)C(O)C(O)CO)C(=O)N1

> <MMDid>
3220

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   21.6934  -16.9640    0.0000 C   0  0
   20.5008  -17.6608    0.0000 C   0  0
   21.6934  -15.5832    0.0000 C   0  0
   22.8986  -17.6544    0.0000 C   0  0
   20.4947  -19.0290    0.0000 N   0  0
   19.3146  -16.9640    0.0000 C   0  0
   22.8922  -14.8803    0.0000 C   0  0
   20.5008  -14.8990    0.0000 C   0  0
   24.1099  -16.9704    0.0000 C   0  0
   19.3085  -19.7068    0.0000 C   0  0
   19.3146  -15.5832    0.0000 C   0  0
   24.0973  -15.5770    0.0000 C   0  0
   22.8860  -13.5883    0.0000 O   0  0
   18.1284  -19.0290    0.0000 C   0  0
   19.8984  -21.1273    0.0000 C   0  0
   18.2038  -20.8941    0.0000 C   0  0
   16.6159  -19.7822    0.0000 O   0  0
   15.4295  -19.1044    0.0000 C   0  0
   14.2497  -19.7822    0.0000 C   0  0
   13.0696  -19.1044    0.0000 C   0  0
   11.8834  -19.7822    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 10 15  1  0
 10 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 11  2  0
  9 12  1  0
M  END
> <Source_Id>
C04875
5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET

> <Synonyms>
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol
 (+/-)-Dihydrobunolol
(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol

> <Canonical_Smiles>
CC(C)(COCCCO)Nc1cccc2C(O)CCCc12

> <MMDid>
3221

> <Molecular_Formula>
C17H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.199094

$$$$

  SciTegic01210910582D

 59 60  0  0  1  0            999 V2000
    0.5448    4.2138    0.0000 C   0  0  2  0  0  0
    0.5448    3.4552    0.0000 C   0  0  1  0  0  0
    1.8931    3.5069    0.0000 O   0  0
   -0.1103    4.5862    0.0000 O   0  0
   -0.1103    3.0724    0.0000 C   0  0  2  0  0  0
    1.1483    2.7862    0.0000 N   0  0
    2.1724    2.0828    0.0000 C   0  0  2  0  0  0
   -0.7621    4.2138    0.0000 C   0  0  1  0  0  0
   -0.7621    3.4552    0.0000 C   0  0  1  0  0  0
   -0.1138    2.3207    0.0000 O   0  0
    1.1552    2.1931    0.0000 C   0  0
    2.1724    1.3241    0.0000 C   0  0  2  0  0  0
    2.8207    2.4586    0.0000 O   0  0
   -1.4103    4.5862    0.0000 C   0  0
   -1.4138    3.0828    0.0000 O   0  0
    0.5138    1.8035    0.0000 C   0  0
    1.8138    1.8345    0.0000 O   0  0
    2.8207    0.9414    0.0000 C   0  0  1  0  0  0
    1.5207    0.9517    0.0000 O   0  0
    3.4793    2.0828    0.0000 C   0  0
   -1.4103    5.3379    0.0000 O   0  0
    3.4793    1.3241    0.0000 C   0  0  2  0  0  0
    2.8207    0.1931    0.0000 O   0  0
    4.1276    2.4586    0.0000 O   0  0
    4.2138    0.6414    0.0000 N   0  0
    2.1690   -0.1828    0.0000 C   0  0
    4.2138   -0.1069    0.0000 C   0  0
    2.1655   -0.9310    0.0000 C   0  0
    1.5207    0.1966    0.0000 C   0  0
    4.8655   -0.4793    0.0000 C   0  0
    3.5655   -0.4828    0.0000 O   0  0
    1.3310   -1.6965    0.0000 N   0  0
    2.8138   -1.3069    0.0000 O   0  0
    1.3310   -2.5276    0.0000 C   0  0  2  0  0  0
    0.6138   -2.7759    0.0000 C   0  0
    1.9621   -2.9552    0.0000 C   0  0
   -0.0034   -2.1207    0.0000 N   0  0
    0.6138   -3.5241    0.0000 O   0  0
   -0.2897   -1.3414    0.0000 C   0  0  2  0  0  0
   -1.0172   -1.1655    0.0000 C   0  0
    0.2759   -0.8621    0.0000 C   0  0
   -1.5862   -1.6483    0.0000 C   0  0
    1.0000   -1.0517    0.0000 O   0  0
    0.0172   -0.1724    0.0000 O   0  0
   -2.2276   -1.2690    0.0000 C   0  0
   -2.8931   -1.8310    0.0000 N   0  0
   -2.1862   -0.6000    0.0000 O   0  0
   -2.8897   -2.7931    0.0000 C   0  0  1  0  0  0
   -3.5034   -3.2172    0.0000 C   0  0
   -2.1862   -3.0448    0.0000 C   0  0
   -4.2138   -2.9621    0.0000 C   0  0
   -2.1828   -3.7793    0.0000 O   0  0
   -1.5724   -2.6103    0.0000 O   0  0
   -4.6897   -3.5379    0.0000 C   0  0
   -5.3828   -3.2897    0.0000 C   0  0
   -5.5759   -2.5655    0.0000 C   0  0
   -5.8586   -3.8586    0.0000 N   0  0
   -6.3035   -2.3759    0.0000 O   0  0
   -5.0448   -2.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 13 20  1  0
 14 21  1  0
 18 22  1  0
 18 23  1  1
 20 24  1  0
 22 25  1  6
 23 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
 28 33  2  0
 34 32  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  2  0
 39 37  1  6
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 45 47  2  0
 48 46  1  6
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 50 53  2  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 56 58  1  0
 56 59  2  0
  8  9  1  0
 20 22  1  0
M  END
> <Source_Id>
C04876

> <Synonyms>
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)OC(O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
3222

> <Molecular_Formula>
C33H54N6O20

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.339294

$$$$

  SciTegic01210910582D

 70 72  0  0  1  0            999 V2000
   29.3936  -21.8762    0.0000 C   0  0  2  0  0  0
   29.3936  -23.3140    0.0000 C   0  0  1  0  0  0
   28.1543  -21.1743    0.0000 O   0  0
   30.6154  -21.1743    0.0000 O   0  0
   28.1543  -24.0416    0.0000 C   0  0  2  0  0  0
   30.7695  -24.5966    0.0000 N   0  0
   26.9209  -21.8762    0.0000 C   0  0  1  0  0  0
   31.8486  -21.1743    0.0000 P   0  0
   26.9209  -23.3140    0.0000 C   0  0  1  0  0  0
   28.1414  -25.4538    0.0000 O   0  0
   30.7811  -26.0214    0.0000 C   0  0
   25.3172  -20.8963    0.0000 C   0  0
   33.0763  -21.1743    0.0000 O   0  0
   31.8486  -19.9466    0.0000 O   0  0
   31.8486  -22.3949    0.0000 O   0  0
   25.7003  -24.0114    0.0000 O   0  0
   26.9209  -26.1568    0.0000 C   0  0
   32.0029  -26.7188    0.0000 C   0  0
   29.5606  -26.7246    0.0000 O   0  0
   34.3038  -21.1743    0.0000 P   0  0
   26.9209  -27.5690    0.0000 C   0  0
   25.7003  -25.4479    0.0000 C   0  0
   35.5244  -21.1743    0.0000 O   0  0
   34.3038  -19.9466    0.0000 O   0  0
   34.3038  -22.3949    0.0000 O   0  0
   25.3360  -29.0185    0.0000 N   0  0
   28.1414  -28.2850    0.0000 O   0  0
   35.7895  -22.3704    0.0000 C   0  0
   25.3360  -30.5847    0.0000 C   0  0  2  0  0  0
   36.9552  -22.7406    0.0000 C   0  0  1  0  0  0
   23.9915  -31.0602    0.0000 C   0  0
   26.5320  -31.3989    0.0000 C   0  0
   37.9292  -22.0375    0.0000 O   0  0
   37.3557  -23.9191    0.0000 C   0  0  2  0  0  0
   22.8201  -29.8210    0.0000 N   0  0
   23.9915  -32.4722    0.0000 O   0  0
   38.9348  -22.7720    0.0000 C   0  0  2  0  0  0
   38.5774  -23.9191    0.0000 C   0  0  2  0  0  0
   36.6339  -24.9048    0.0000 O   0  0
   21.6055  -28.8212    0.0000 C   0  0  2  0  0  0
   39.8902  -20.7795    0.0000 N   0  0
   39.2981  -24.8990    0.0000 O   0  0
   20.2669  -29.2159    0.0000 C   0  0
   22.0867  -27.5012    0.0000 C   0  0
   38.8425  -20.1441    0.0000 C   0  0
   40.9694  -20.1441    0.0000 C   0  0
   19.7857  -30.5416    0.0000 C   0  0
   23.4555  -27.1322    0.0000 O   0  0
   21.0005  -26.6195    0.0000 O   0  0
   38.8425  -18.9036    0.0000 N   0  0
   37.7751  -20.7479    0.0000 O   0  0
   40.9694  -18.9036    0.0000 C   0  0
   18.3794  -30.5228    0.0000 C   0  0
   39.8902  -18.2939    0.0000 C   0  0
   17.8188  -32.0775    0.0000 N   0  0
   17.8188  -29.3945    0.0000 O   0  0
   39.8902  -17.0607    0.0000 O   0  0
   17.8188  -33.4895    0.0000 C   0  0
   16.5912  -34.1986    0.0000 C   0  0
   19.0464  -34.1986    0.0000 C   0  0
   15.3637  -33.4895    0.0000 C   0  0
   19.0464  -35.6047    0.0000 O   0  0
   20.2669  -33.4895    0.0000 O   0  0
   14.1362  -34.1986    0.0000 C   0  0
   12.9156  -33.4895    0.0000 C   0  0
   11.7087  -34.1986    0.0000 C   0  0
   12.9156  -32.0775    0.0000 N   0  0
   10.4871  -33.4895    0.0000 O   0  0
   11.7087  -35.6047    0.0000 O   0  0
   23.6787  -21.8279    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 23 28  1  0
 29 26  1  1
 30 28  1  1
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  2  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 40 35  1  6
 37 41  1  1
 38 42  1  6
 40 43  1  0
 40 44  1  0
 41 45  1  0
 41 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 45 51  2  0
 46 52  2  0
 47 53  1  0
 50 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  2  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  2  0
 61 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 69  2  0
  7  9  1  0
 37 38  1  0
 52 54  1  0
 12 70  1  0
M  END
> <Source_Id>
C04877

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate
 UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino- heptanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6- diaminopimelate

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
3223

> <Molecular_Formula>
C35H55N7O26P2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.267207

$$$$

  SciTegic01210910582D

 92 93  0  0  1  0            999 V2000
    4.5996   -8.1623    0.0000 C   0  0
   35.0909   -8.5429    0.0000 C   0  0
   35.8345   -8.1553    0.0000 C   0  0
   34.3472   -8.1553    0.0000 C   0  0
   36.5823   -8.5429    0.0000 C   0  0
   35.8345   -7.3720    0.0000 C   0  0
   32.1080   -8.5429    0.0000 C   0  0
   32.8558   -8.1553    0.0000 C   0  0
   31.3644   -8.1553    0.0000 C   0  0
   33.5953   -8.5429    0.0000 C   0  0
   32.8558   -7.3720    0.0000 C   0  0
   29.1251   -8.5429    0.0000 C   0  0
   29.8687   -8.1553    0.0000 C   0  0
   28.3773   -8.1553    0.0000 C   0  0
   30.6124   -8.5429    0.0000 C   0  0
   29.8687   -7.3720    0.0000 C   0  0
   26.1464   -8.5429    0.0000 C   0  0
   26.8900   -8.1553    0.0000 C   0  0
   25.4027   -8.1553    0.0000 C   0  0
   27.6337   -8.5429    0.0000 C   0  0
   26.8900   -7.3720    0.0000 C   0  0
   23.1594   -8.5429    0.0000 C   0  0
   23.9030   -8.1553    0.0000 C   0  0
   22.4157   -8.1553    0.0000 C   0  0
   24.6507   -8.5429    0.0000 C   0  0
   23.9030   -7.3720    0.0000 C   0  0
   20.1764   -8.5429    0.0000 C   0  0
   20.9242   -8.1553    0.0000 C   0  0
   19.4328   -8.1553    0.0000 C   0  0
   21.6721   -8.5429    0.0000 C   0  0
   20.9242   -7.3720    0.0000 C   0  0
   17.1977   -8.5429    0.0000 C   0  0
   17.9414   -8.1553    0.0000 C   0  0
   16.4457   -8.1553    0.0000 C   0  0
   18.6850   -8.5429    0.0000 C   0  0
   17.9414   -7.3720    0.0000 C   0  0
   14.2107   -8.5429    0.0000 C   0  0
   14.9584   -8.1553    0.0000 C   0  0
   13.4712   -8.1553    0.0000 C   0  0
   15.7021   -8.5429    0.0000 C   0  0
   14.9584   -7.3720    0.0000 C   0  0
   11.2278   -8.5429    0.0000 C   0  0
   11.9714   -8.1553    0.0000 C   0  0
   10.4842   -8.1553    0.0000 C   0  0
   12.7151   -8.5429    0.0000 C   0  0
   11.9714   -7.3720    0.0000 C   0  0
    8.2491   -8.5429    0.0000 C   0  0
    8.9927   -8.1553    0.0000 C   0  0
    7.5054   -8.1553    0.0000 C   0  0
    9.7406   -8.5429    0.0000 C   0  0
    8.9927   -7.3720    0.0000 C   0  0
    5.3067   -8.5414    0.0000 C   0  0
    6.0339   -8.1623    0.0000 C   0  0
    6.7526   -8.5414    0.0000 C   0  0
    6.0339   -7.4116    0.0000 C   0  0
    3.9667   -8.4458    0.0000 O   0  0
   -1.2707   -9.6538    0.0000 C   0  0  2  0  0  0
   -1.2707   -8.8534    0.0000 C   0  0  2  0  0  0
   -0.5878  -10.0556    0.0000 C   0  0  1  0  0  0
   -1.9612  -10.0487    0.0000 O   0  0
   -0.5878   -8.4551    0.0000 O   0  0
   -1.9398   -8.4902    0.0000 C   0  0
    0.1096   -9.6538    0.0000 C   0  0  2  0  0  0
   -0.5733  -10.9595    0.0000 O   0  0
   -2.6441  -10.4436    0.0000 C   0  0  1  0  0  0
    0.1096   -8.8534    0.0000 C   0  0  2  0  0  0
   -1.9536   -7.6651    0.0000 O   0  0
    1.0529  -10.1875    0.0000 N   0  0
   -2.6441  -11.2482    0.0000 C   0  0  2  0  0  0
   -3.3415  -10.0487    0.0000 O   0  0
    0.7926   -8.4551    0.0000 O   0  0
    1.0453  -10.9775    0.0000 C   0  0
   -3.3415  -11.6534    0.0000 C   0  0  2  0  0  0
   -1.7051  -11.7777    0.0000 N   0  0
   -4.0172  -10.4436    0.0000 C   0  0  1  0  0  0
    1.5859   -8.4474    0.0000 P   0  0
    0.3941  -11.6251    0.0000 C   0  0
    1.7427  -11.3862    0.0000 O   0  0
   -4.0172  -11.2482    0.0000 C   0  0  1  0  0  0
   -3.3415  -12.4510    0.0000 O   0  0
   -1.7085  -12.5711    0.0000 C   0  0
   -4.7010  -10.0487    0.0000 C   0  0
    2.3793   -8.4474    0.0000 O   0  0
    1.5824   -7.6616    0.0000 O   0  0
    1.5859   -9.2408    0.0000 O   0  0
   -4.7059  -11.6431    0.0000 O   0  0
   -2.7297  -13.1656    0.0000 C   0  0
   -1.0111  -12.9875    0.0000 O   0  0
   -4.7010   -9.2553    0.0000 O   0  0
    3.1734   -8.4474    0.0000 P   0  0
    3.1734   -7.6616    0.0000 O   0  0
    3.1734   -9.2408    0.0000 O   0  0
 13 15  1  0
 27 29  1  0
 56  1  1  0
 28 30  1  0
 13 16  1  0
 28 31  1  0
 30 24  1  0
 15  9  1  0
  7  9  1  0
 32 33  2  0
  3  5  1  0
 32 34  1  0
 17 18  2  0
 33 35  1  0
  8 10  1  0
 33 36  1  0
 35 29  1  0
 17 19  1  0
  2  3  2  0
 37 38  2  0
 18 20  1  0
 37 39  1  0
  8 11  1  0
 38 40  1  0
 18 21  1  0
 38 41  1  0
 40 34  1  0
 20 14  1  0
 10  4  1  0
 42 43  2  0
  3  6  1  0
 42 44  1  0
 22 23  2  0
 43 45  1  0
 43 46  1  0
 45 39  1  0
 22 24  1  0
 12 13  2  0
 47 48  2  0
 23 25  1  0
 47 49  1  0
  2  4  1  0
 48 50  1  0
 23 26  1  0
 48 51  1  0
 50 44  1  0
 25 19  1  0
 12 14  1  0
  7  8  2  0
 27 28  2  0
  1 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 54 49  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 58 62  1  1
 59 63  1  0
 59 64  1  1
 65 60  1  1
 61 66  1  0
 62 67  1  0
 63 68  1  6
 65 69  1  0
 65 70  1  0
 66 71  1  1
 68 72  1  0
 69 73  1  0
 69 74  1  1
 70 75  1  0
 71 76  1  0
 72 77  1  0
 72 78  2  0
 73 79  1  0
 73 80  1  1
 74 81  1  0
 75 82  1  1
 76 83  1  0
 76 84  1  0
 76 85  2  0
 79 86  1  6
 81 87  1  0
 81 88  2  0
 82 89  1  0
 83 90  1  0
 90 56  1  0
 90 91  1  0
 90 92  2  0
 63 66  1  0
 75 79  1  0
M  END
> <Source_Id>
C04881

> <Synonyms>
N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D- glucosaminyldiphosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C
)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3224

> <Molecular_Formula>
C71H118N2O17P2

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1332.790577

$$$$

  SciTegic01210910582D

 80 82  0  0  1  0            999 V2000
   28.2372  -20.5327    0.0000 C   0  0  2  0  0  0
   28.2372  -21.9048    0.0000 C   0  0  1  0  0  0
   27.0440  -19.8507    0.0000 O   0  0
   29.4136  -19.8507    0.0000 O   0  0
   27.0440  -22.5955    0.0000 C   0  0  2  0  0  0
   29.5671  -23.1408    0.0000 N   0  0
   25.8677  -20.5327    0.0000 C   0  0  1  0  0  0
   30.7602  -19.8507    0.0000 P   0  0
   25.8677  -21.9048    0.0000 C   0  0  1  0  0  0
   27.0440  -23.9592    0.0000 O   0  0
   29.5671  -24.4961    0.0000 C   0  0
   24.6915  -19.8507    0.0000 C   0  0
   32.1242  -19.8507    0.0000 O   0  0
   30.7602  -18.4954    0.0000 O   0  0
   30.7602  -21.2060    0.0000 O   0  0
   24.6915  -22.5868    0.0000 O   0  0
   25.8677  -24.6325    0.0000 C   0  0
   30.7432  -25.1694    0.0000 C   0  0
   28.3907  -25.1781    0.0000 O   0  0
   23.4727  -20.5411    0.0000 O   0  0
   33.4880  -19.8507    0.0000 P   0  0
   25.8593  -25.9879    0.0000 C   0  0
   24.6915  -23.9592    0.0000 C   0  0
   34.8346  -19.8678    0.0000 O   0  0
   33.4880  -18.4954    0.0000 O   0  0
   33.4709  -21.2060    0.0000 O   0  0
   24.3504  -27.3687    0.0000 N   0  0
   27.0354  -26.6696    0.0000 O   0  0
   35.1330  -21.1803    0.0000 C   0  0
   24.3504  -28.8773    0.0000 C   0  0  2  0  0  0
   36.4285  -21.5981    0.0000 C   0  0  1  0  0  0
   23.0549  -29.3205    0.0000 C   0  0
   25.4927  -29.6529    0.0000 C   0  0
   37.5112  -20.8140    0.0000 O   0  0
   36.8633  -22.8765    0.0000 C   0  0  2  0  0  0
   21.9468  -28.1357    0.0000 N   0  0
   23.0549  -30.6844    0.0000 O   0  0
   38.6191  -21.6235    0.0000 C   0  0  2  0  0  0
   38.2186  -22.8765    0.0000 C   0  0  2  0  0  0
   36.0706  -24.0017    0.0000 O   0  0
   21.4183  -26.7378    0.0000 C   0  0  2  0  0  0
   39.6847  -19.4159    0.0000 N   0  0
   39.0114  -23.9847    0.0000 O   0  0
   20.0971  -26.4140    0.0000 C   0  0
   22.4327  -25.8598    0.0000 C   0  0
   38.5170  -18.7171    0.0000 C   0  0
   40.8779  -18.7171    0.0000 C   0  0
   19.0742  -27.2834    0.0000 C   0  0
   23.7537  -26.2094    0.0000 O   0  0
   21.9638  -24.6068    0.0000 O   0  0
   38.5170  -17.3363    0.0000 N   0  0
   37.3236  -19.3904    0.0000 O   0  0
   40.8779  -17.3363    0.0000 C   0  0
   17.9065  -26.5930    0.0000 C   0  0
   39.6931  -16.6630    0.0000 C   0  0
   16.6963  -27.6072    0.0000 N   0  0
   17.8894  -25.2377    0.0000 O   0  0
   39.6847  -15.3247    0.0000 O   0  0
   16.7047  -29.3632    0.0000 C   0  0  2  0  0  0
   17.9747  -29.8148    0.0000 C   0  0
   15.5965  -30.1218    0.0000 C   0  0
   17.9918  -31.1361    0.0000 N   0  0
   19.0913  -29.0224    0.0000 O   0  0
   14.3097  -29.6616    0.0000 C   0  0
   17.9918  -32.4830    0.0000 C   0  0  1  0  0  0
   13.4487  -30.7015    0.0000 C   0  0
   19.2959  -32.9175    0.0000 C   0  0
   16.8495  -33.2416    0.0000 C   0  0
   12.2041  -30.2496    0.0000 C   0  0
   19.2959  -34.2729    0.0000 N   0  0
   20.4041  -32.1335    0.0000 O   0  0
   11.8462  -28.9455    0.0000 C   0  0
   11.3348  -31.2812    0.0000 N   0  0
   19.3130  -35.6025    0.0000 C   0  0
   10.5336  -28.5960    0.0000 O   0  0
   12.8095  -27.9824    0.0000 O   0  0
   20.6085  -36.0457    0.0000 C   0  0
   18.1707  -36.3782    0.0000 C   0  0
   21.7166  -35.2616    0.0000 O   0  0
   20.6085  -37.4010    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 27  1  1
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 41 36  1  6
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 45 49  1  0
 45 50  2  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 48 54  1  0
 51 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  2  0
 59 56  1  6
 59 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  2  0
 61 64  1  0
 65 62  1  1
 64 66  1  0
 65 67  1  0
 65 68  1  0
 66 69  1  0
 67 70  1  0
 67 71  2  0
 69 72  1  0
 69 73  1  0
 70 74  1  0
 72 75  1  0
 72 76  2  0
 74 77  1  0
 74 78  1  0
 77 79  1  0
 77 80  2  0
  7  9  1  0
 38 39  1  0
 53 55  1  0
M  END
> <Source_Id>
C04882

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine
 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D- alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)NC(C)C(=O)
O)C(=O)O

> <MMDid>
3225

> <Molecular_Formula>
C41H65N9O28P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
9

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1193.341435

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   21.6934  -16.9640    0.0000 C   0  0
   20.5008  -17.6608    0.0000 C   0  0
   21.6934  -15.5832    0.0000 C   0  0
   22.8986  -17.6544    0.0000 C   0  0
   20.4947  -19.0290    0.0000 N   0  0
   19.3146  -16.9640    0.0000 C   0  0
   22.8922  -14.8803    0.0000 C   0  0
   20.5008  -14.8990    0.0000 C   0  0
   24.1099  -16.9704    0.0000 C   0  0
   19.3085  -19.7068    0.0000 C   0  0
   19.3146  -15.5832    0.0000 C   0  0
   24.0973  -15.5770    0.0000 C   0  0
   22.8860  -13.5183    0.0000 O   0  0
   18.1284  -19.0290    0.0000 C   0  0
   19.8984  -20.9873    0.0000 C   0  0
   18.2038  -20.8241    0.0000 C   0  0
   16.6159  -19.7822    0.0000 O   0  0
   15.4295  -19.1044    0.0000 C   0  0
   14.2497  -19.7822    0.0000 C   0  0
   13.0696  -19.1044    0.0000 C   0  0
   11.8834  -19.7822    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 10 15  1  0
 10 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 11  2  0
  9 12  1  0
M  END
> <Source_Id>
C04883
5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD

> <Synonyms>
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone
 (+/-)-Bunolol
(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone

> <Canonical_Smiles>
CC(C)(COCCCO)Nc1cccc2C(=O)CCCc12

> <MMDid>
3226

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910582D

 46 48  0  0  1  0            999 V2000
   25.9764  -14.3892    0.0000 O   0  0
   22.4386  -15.0967    0.0000 C   0  0  1  0  0  0
   23.6179  -14.3892    0.0000 O   0  0
   22.4386  -16.4646    0.0000 C   0  0  2  0  0  0
   24.7972  -15.0967    0.0000 C   0  0  2  0  0  0
   23.6179  -17.1250    0.0000 C   0  0  1  0  0  0
   21.2594  -17.1250    0.0000 O   0  0
   24.7972  -16.4646    0.0000 C   0  0  1  0  0  0
   23.6179  -18.4929    0.0000 O   0  0
   25.9296  -17.2186    0.0000 N   0  0
   21.2122  -14.3892    0.0000 C   0  0
   16.2593  -17.3136    0.0000 C   0  0
   17.4386  -17.9742    0.0000 C   0  0  1  0  0  0
   18.5707  -17.3136    0.0000 O   0  0
   17.4386  -19.3420    0.0000 C   0  0  1  0  0  0
   19.7971  -17.9742    0.0000 C   0  0  2  0  0  0
   18.5707  -20.0024    0.0000 C   0  0  1  0  0  0
   16.2593  -20.0024    0.0000 O   0  0
   19.7971  -19.3420    0.0000 C   0  0  1  0  0  0
   18.6178  -21.3704    0.0000 O   0  0
   20.9764  -20.0024    0.0000 O   0  0
   19.9858  -15.0967    0.0000 O   0  0
   15.0329  -18.0212    0.0000 O   0  0
   13.8064  -17.3136    0.0000 C   0  0  1  0  0  0
   12.6272  -16.6061    0.0000 O   0  0
   13.8064  -18.6817    0.0000 C   0  0
   11.4007  -17.3136    0.0000 C   0  0  2  0  0  0
   12.6272  -19.3893    0.0000 C   0  0  1  0  0  0
   11.4007  -18.6817    0.0000 C   0  0  1  0  0  0
   12.6272  -20.7572    0.0000 O   0  0
   10.1743  -16.5590    0.0000 C   0  0  1  0  0  0
   10.1743  -15.1438    0.0000 C   0  0  1  0  0  0
    8.9007  -14.3892    0.0000 C   0  0
    8.9007  -12.9268    0.0000 O   0  0
    8.9007  -17.3136    0.0000 O   0  0
   11.4007  -14.2492    0.0000 O   0  0
   10.1743  -19.3893    0.0000 N   0  0
   10.1743  -20.8514    0.0000 C   0  0
    8.9007  -21.5590    0.0000 C   0  0
   11.4007  -21.5590    0.0000 O   0  0
   14.5139  -16.2272    0.0000 C   0  0
   15.9290  -16.2272    0.0000 O   0  0
   13.8064  -15.0009    0.0000 O   0  0
   25.9091  -18.6274    0.0000 C   0  0
   24.6835  -19.3115    0.0000 O   0  0
   27.1145  -19.3468    0.0000 C   0  0
  6  8  1  0
  2 11  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  1  1  1
  6  9  1  1
  8 10  1  6
 13 12  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  1
 16 19  1  0
 16  7  1  1
 17 20  1  1
 19 21  1  6
 17 19  1  0
 11 22  1  0
 12 23  1  0
 24 25  1  0
 24 26  1  0
 27 25  1  6
 26 28  1  0
 27 29  1  0
 28 30  1  6
 28 29  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 31 35  1  6
 32 36  1  1
 29 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 24 41  1  1
 24 23  1  6
 41 42  2  0
 41 43  1  0
 10 44  1  0
 44 45  2  0
 44 46  1  0
M  END
> <Source_Id>
C04886
HMDB01081

> <Synonyms>
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine
(N-acetylneuraminosyl(a2-6)lactosamine)

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D- glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

> <MMDid>
3227

> <Molecular_Formula>
C25H42N2O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.238183

$$$$

  SciTegic01210910582D

 82 84  0  0  1  0            999 V2000
    0.9655    1.9552    0.0000 C   0  0  2  0  0  0
    0.9655    1.4034    0.0000 C   0  0  1  0  0  0
    0.4897    2.2276    0.0000 O   0  0
    1.4379    2.2276    0.0000 O   0  0
    0.4897    1.1241    0.0000 C   0  0  2  0  0  0
    1.4414    1.1310    0.0000 N   0  0
    0.0172    1.9552    0.0000 C   0  0  1  0  0  0
    1.9862    2.2276    0.0000 P   0  0
    0.0172    1.4034    0.0000 C   0  0  1  0  0  0
    0.4862    0.5793    0.0000 O   0  0
    1.4345    0.5069    0.0000 C   0  0
   -0.4552    2.2276    0.0000 C   0  0
    2.5310    2.2276    0.0000 O   0  0
    1.9862    2.7724    0.0000 O   0  0
    1.9862    1.6828    0.0000 O   0  0
   -0.4586    1.1310    0.0000 O   0  0
    0.0138    0.3069    0.0000 C   0  0
    1.9207    0.2517    0.0000 C   0  0
    0.9759    0.2483    0.0000 O   0  0
   -0.4552    2.7724    0.0000 O   0  0
    3.0759    2.2276    0.0000 P   0  0
    0.0241   -0.1655    0.0000 C   0  0
   -0.4586    0.5828    0.0000 C   0  0
    3.6241    2.2276    0.0000 O   0  0
    3.0793    2.7724    0.0000 O   0  0
    3.0759    1.6828    0.0000 O   0  0
   -0.6517   -0.5448    0.0000 N   0  0
    0.4724   -0.5276    0.0000 O   0  0
    3.7414    1.6931    0.0000 C   0  0
   -1.1552   -0.7241    0.0000 C   0  0  2  0  0  0
    4.2586    1.5276    0.0000 C   0  0  1  0  0  0
   -1.1552   -1.2138    0.0000 C   0  0
   -1.5966   -0.3897    0.0000 C   0  0
    4.6966    1.8414    0.0000 O   0  0
    4.4345    1.0069    0.0000 C   0  0  2  0  0  0
   -1.8310   -1.4069    0.0000 N   0  0
   -0.8069   -1.5621    0.0000 O   0  0
    5.1414    1.5172    0.0000 C   0  0  2  0  0  0
    4.9793    1.0069    0.0000 C   0  0  2  0  0  0
    4.1172    0.5621    0.0000 O   0  0
   -2.1448   -1.7690    0.0000 C   0  0  1  0  0  0
    5.5690    2.4035    0.0000 N   0  0
    5.3035    0.5655    0.0000 O   0  0
   -2.5724   -1.4448    0.0000 C   0  0
   -2.1379   -2.2828    0.0000 C   0  0
    5.1000    2.6862    0.0000 C   0  0
    6.0517    2.6862    0.0000 C   0  0
   -2.5828   -0.9655    0.0000 N   0  0
   -3.0207   -1.7414    0.0000 O   0  0
   -1.7172   -2.6379    0.0000 C   0  0
    5.1000    3.2379    0.0000 N   0  0
    4.6241    2.4138    0.0000 O   0  0
    6.0517    3.2379    0.0000 C   0  0
   -3.4414   -0.7621    0.0000 C   0  0  2  0  0  0
   -1.8793   -3.1552    0.0000 C   0  0
    5.5724    3.5103    0.0000 C   0  0
   -3.7724   -1.1931    0.0000 C   0  0
   -3.5966   -0.2414    0.0000 C   0  0
   -1.4276   -3.6034    0.0000 N   0  0
   -2.4138   -3.2828    0.0000 O   0  0
    5.5690    4.0552    0.0000 O   0  0
   -3.6069   -1.7138    0.0000 N   0  0
   -4.2828   -1.0310    0.0000 O   0  0
   -3.2621    0.1931    0.0000 C   0  0
   -1.0690   -4.1586    0.0000 C   0  0  2  0  0  0
   -3.6138   -2.2483    0.0000 C   0  0  1  0  0  0
   -3.5552    0.6517    0.0000 C   0  0
   -0.5138   -4.1586    0.0000 C   0  0
   -1.4000   -4.6000    0.0000 C   0  0
   -4.1379   -2.4276    0.0000 C   0  0
   -3.1552   -2.5586    0.0000 C   0  0
   -3.2276    1.0759    0.0000 C   0  0
   -0.1966   -3.7138    0.0000 O   0  0
   -0.3379   -4.6724    0.0000 O   0  0
   -4.5897   -2.1000    0.0000 N   0  0
   -4.1379   -2.9724    0.0000 O   0  0
   -3.5172    1.5310    0.0000 N   0  0
   -5.3345   -2.3862    0.0000 C   0  0  1  0  0  0
   -5.7828   -2.0655    0.0000 C   0  0
   -5.3345   -2.9276    0.0000 C   0  0
   -5.7828   -1.5207    0.0000 O   0  0
   -6.2241   -2.3828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 27  1  6
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 41 36  1  6
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 54 48  1  6
 50 55  1  0
 51 56  1  0
 54 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  2  0
 56 61  2  0
 57 62  1  0
 57 63  2  0
 58 64  1  0
 65 59  1  6
 66 62  1  6
 64 67  1  0
 65 68  1  0
 65 69  1  0
 66 70  1  0
 66 71  1  0
 67 72  1  0
 68 73  1  0
 68 74  2  0
 70 75  1  0
 70 76  2  0
 72 77  1  0
 78 75  1  6
 78 79  1  0
 78 80  1  0
 79 81  1  0
 79 82  2  0
  7  9  1  0
 38 39  1  0
 53 56  1  0
M  END
> <Source_Id>
C04894

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D- alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C
@H](C)C(=O)O)C(=O)O

> <MMDid>
3228

> <Molecular_Formula>
C43H70N10O27P2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
10

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1220.388719

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   10.2422  -10.4095    0.0000 C   0  0
   10.2457   -9.5819    0.0000 C   0  0
   10.9595  -10.8302    0.0000 N   0  0
    9.5284  -10.8267    0.0000 N   0  0
   10.9664   -9.1716    0.0000 N   0  0
    9.5284   -9.1681    0.0000 C   0  0
   11.6802  -10.4164    0.0000 C   0  0
    8.8078  -10.4095    0.0000 C   0  0
   11.6836   -9.5853    0.0000 C   0  0
    8.8078   -9.5819    0.0000 N   0  0
    9.5284   -8.3371    0.0000 O   0  0
    8.0905  -10.8267    0.0000 N   0  0
   12.3905   -9.1716    0.0000 C   0  0  1  0  0  0
   13.1078   -9.5819    0.0000 C   0  0  1  0  0  0
   12.3871   -8.3440    0.0000 O   0  0
   13.8250   -9.1681    0.0000 C   0  0
   13.1112  -10.4095    0.0000 O   0  0
   14.5422   -9.5750    0.0000 O   0  0
   15.3698   -9.5750    0.0000 P   0  0
   16.2009   -9.5750    0.0000 O   0  0
   15.3664   -8.7474    0.0000 O   0  0
   15.3664  -10.4060    0.0000 O   0  0
   17.0284   -9.5750    0.0000 P   0  0
   17.8595   -9.5750    0.0000 O   0  0
   17.0250   -8.7474    0.0000 O   0  0
   17.0250  -10.4060    0.0000 O   0  0
   18.6871   -9.5750    0.0000 P   0  0
   19.5181   -9.5750    0.0000 O   0  0
   18.6836   -8.7474    0.0000 O   0  0
   18.6836  -10.4060    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 14 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C04895
HMDB00980

> <Synonyms>
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate
 6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin
 6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin
 7,8-Dihydroneopterin 3'-triphosphate
Dihydroneopterin triphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)N1

> <MMDid>
3229

> <Molecular_Formula>
C9H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.995751

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   14.9533  -15.9110    0.0000 N   0  0
   14.0012  -17.1217    0.0000 C   0  0  2  0  0  0
   16.3279  -15.9110    0.0000 C   0  0
   14.5372  -14.5996    0.0000 C   0  0
   12.8851  -16.3210    0.0000 O   0  0
   13.5786  -18.4331    0.0000 C   0  0  1  0  0  0
   16.7567  -14.5996    0.0000 C   0  0
   17.1350  -17.0207    0.0000 N   0  0
   15.6405  -13.7988    0.0000 N   0  0
   11.7879  -17.1217    0.0000 C   0  0  1  0  0  0
   12.2041  -18.4331    0.0000 C   0  0  1  0  0  0
   14.3858  -19.5429    0.0000 O   0  0
   18.0555  -14.1708    0.0000 C   0  0
   18.5031  -17.0145    0.0000 C   0  0
   10.4827  -16.6929    0.0000 C   0  0
   11.3908  -19.5366    0.0000 O   0  0
   19.0769  -15.0850    0.0000 N   0  0
   18.4029  -12.9677    0.0000 O   0  0
   19.2850  -18.3828    0.0000 N   0  0
   10.2053  -15.3498    0.0000 O   0  0
   21.0109  -19.4124    0.0000 C   0  0  2  0  0  0
    8.8244  -15.3436    0.0000 P   0  0
   22.1080  -18.6117    0.0000 O   0  0
   21.4207  -20.7240    0.0000 C   0  0  1  0  0  0
    7.4563  -15.3436    0.0000 O   0  0
    8.8244  -13.9753    0.0000 O   0  0
    8.8182  -16.7181    0.0000 O   0  0
   23.2240  -19.4124    0.0000 C   0  0  1  0  0  0
   22.8016  -20.7240    0.0000 C   0  0  1  0  0  0
   20.6135  -21.8273    0.0000 O   0  0
   24.5292  -18.9838    0.0000 C   0  0
   23.6085  -21.8337    0.0000 O   0  0
   25.5506  -19.8916    0.0000 O   0  0
   26.9189  -19.8916    0.0000 P   0  0
   28.2872  -19.8916    0.0000 O   0  0
   26.9189  -18.5233    0.0000 O   0  0
   26.9825  -21.2662    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 21 19  1  6
 20 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  1  0
 24 30  1  1
 28 31  1  6
 29 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
  7  9  1  0
 10 11  1  0
 28 29  1  0
M  END
> <Source_Id>
C04896

> <Synonyms>
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)- imidazole-4-carboxamide
 N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)- 4-imidazolecarboxamide
 N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4- imidazolecarboxamide
 Phosphoribosyl-formimino-AICAR-phosphate
 1-(5-Phosphoribosyl)-5-[(5- phosphoribosylamino)methylideneamino]imidazole-4-carboxamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)- imidazole-4-carboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
3230

> <Molecular_Formula>
C15H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.082244

$$$$

  SciTegic01210910582D

 49 53  0  0  1  0            999 V2000
    4.0655   -0.6172    0.0000 C   0  0  1  0  0  0
    4.2517    0.6172    0.0000 N   0  0
    3.8414   -1.3103    0.0000 C   0  0  1  0  0  0
    3.4552   -0.1759    0.0000 O   0  0
    3.5483    0.8379    0.0000 C   0  0
    4.6759    1.2207    0.0000 C   0  0
    3.0897   -1.3103    0.0000 C   0  0  1  0  0  0
    4.2759   -1.9103    0.0000 O   0  0
    2.8552   -0.6034    0.0000 C   0  0  1  0  0  0
    3.5448    1.5793    0.0000 C   0  0
    2.9035    0.4655    0.0000 N   0  0
    4.2414    1.8069    0.0000 N   0  0
    2.6655   -1.9138    0.0000 O   0  0
    5.0724   -1.9069    0.0000 P   0  0
    2.1552   -0.3862    0.0000 C   0  0
    2.8931    1.9552    0.0000 C   0  0
    2.2517    0.8241    0.0000 C   0  0
    5.0759   -2.7310    0.0000 O   0  0
    5.8138   -1.9035    0.0000 O   0  0
    5.0724   -1.0759    0.0000 O   0  0
    1.5621   -0.3586    0.0000 O   0  0
    2.2483    1.5759    0.0000 N   0  0
    2.8931    2.6897    0.0000 N   0  0
    0.7621   -0.3586    0.0000 P   0  0
   -0.2345   -0.3586    0.0000 O   0  0
    0.7621   -1.2207    0.0000 O   0  0
    0.7655    0.4724    0.0000 O   0  0
   -1.1621   -0.3586    0.0000 P   0  0
   -1.9586   -0.3621    0.0000 O   0  0
   -1.1586   -1.1828    0.0000 O   0  0
   -1.1621    0.4759    0.0000 O   0  0
   -2.7310   -0.3517    0.0000 C   0  0
   -3.4207   -0.5931    0.0000 C   0  0  1  0  0  0
   -4.0345   -0.1862    0.0000 O   0  0
   -3.6138   -1.3483    0.0000 C   0  0  2  0  0  0
   -4.6276   -0.6517    0.0000 C   0  0  2  0  0  0
   -4.3828   -1.3655    0.0000 C   0  0  2  0  0  0
   -2.9414   -2.1517    0.0000 O   0  0
   -5.1000    0.4586    0.0000 N   0  3
   -4.7966   -1.9448    0.0000 O   0  0
   -4.5310    0.8759    0.0000 C   0  0
   -5.8103    0.7966    0.0000 C   0  0  2  0  0  0
   -4.5276    1.6172    0.0000 C   0  0
   -5.8138    1.5448    0.0000 C   0  0
   -6.4621    0.4655    0.0000 O   0  0
   -5.1897    1.9517    0.0000 C   0  0
   -3.9103    2.0276    0.0000 C   0  0
   -3.9138    2.6828    0.0000 N   0  0
   -3.2483    1.6931    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  6
 37 40  1  1
 39 41  1  0
 39 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 43 47  1  0
 47 48  1  0
 47 49  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 46  1  0
M  CHG  1  39   1
M  END
> <Source_Id>
C04899

> <Synonyms>
(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate

> <Canonical_Smiles>
NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
3231

> <Molecular_Formula>
C21H33N7O18P3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
764.110048

$$$$

  SciTegic01210910582D

 57 62  0  0  1  0            999 V2000
    3.3074  -27.0325    0.0000 C   0  0
    3.3040  -27.8498    0.0000 C   0  0
    4.0178  -26.6291    0.0000 O   0  0
    2.6109  -26.6256    0.0000 C   0  0
    4.0109  -28.2567    0.0000 C   0  0
    2.6109  -28.2532    0.0000 C   0  0
    4.7178  -27.0360    0.0000 C   0  0
    1.9005  -27.0325    0.0000 C   0  0
    4.7143  -27.8532    0.0000 C   0  0
    4.0074  -29.0670    0.0000 O   0  0
    1.9005  -27.8498    0.0000 C   0  0
    2.6109  -29.0636    0.0000 O   0  0
    1.1971  -26.6222    0.0000 O   0  0
    0.3454  -27.0498    0.0000 C   0  0  1  0  0  0
    0.3454  -27.8601    0.0000 C   0  0  2  0  0  0
   -0.3546  -26.6429    0.0000 O   0  0
    1.0350  -28.4325    0.0000 O   0  0
   -0.3546  -28.2705    0.0000 C   0  0  2  0  0  0
   -1.0615  -27.0498    0.0000 C   0  0  1  0  0  0
    1.0350  -29.6532    0.0000 C   0  0  1  0  0  0
   -1.0615  -27.8601    0.0000 C   0  0  1  0  0  0
   -0.3512  -29.0808    0.0000 O   0  0
   -1.7615  -26.6429    0.0000 C   0  0
    1.7385  -30.0567    0.0000 C   0  0  1  0  0  0
    0.3316  -30.0567    0.0000 O   0  0
   -1.7615  -28.2705    0.0000 O   0  0
   -2.4684  -27.0463    0.0000 O   0  0
    1.7385  -30.8739    0.0000 C   0  0  2  0  0  0
    2.4419  -29.6532    0.0000 O   0  0
    0.3316  -30.8739    0.0000 C   0  0  1  0  0  0
    1.0350  -31.2774    0.0000 C   0  0  1  0  0  0
    2.4419  -31.2774    0.0000 O   0  0
   -0.3719  -31.2774    0.0000 C   0  0
    1.0350  -32.0912    0.0000 O   0  0
    5.4247  -26.6360    0.0000 C   0  0
    6.1212  -27.0463    0.0000 C   0  0
    5.4247  -25.8257    0.0000 C   0  0
    6.8281  -26.6429    0.0000 C   0  0
    6.1316  -25.4222    0.0000 C   0  0
    6.8316  -25.8325    0.0000 C   0  0
    7.5385  -25.4257    0.0000 O   0  0
   -1.0852  -30.8629    0.0000 O   0  0
   -0.3742  -32.1024    0.0000 O   0  0
   -1.7582  -25.8179    0.0000 O   0  0
    7.5407  -27.0588    0.0000 O   0  0
    8.2500  -25.0083    0.0000 C   0  0  2  0  0  0
    8.9672  -25.4158    0.0000 O   0  0
    9.6787  -24.9985    0.0000 C   0  0  1  0  0  0
    9.6730  -24.1736    0.0000 C   0  0  2  0  0  0
    8.9558  -23.7661    0.0000 C   0  0  1  0  0  0
    8.2443  -24.1835    0.0000 C   0  0  1  0  0  0
   10.3960  -25.4060    0.0000 C   0  0
   10.4017  -26.2310    0.0000 O   0  0
   11.1076  -24.9886    0.0000 O   0  0
   10.3846  -23.7562    0.0000 O   0  0
    8.9501  -22.9411    0.0000 O   0  0
    7.5270  -23.7759    0.0000 O   0  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  2  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  1
 30 33  1  1
 31 34  1  6
  7  9  2  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 39 40  1  0
 33 42  1  0
  4  8  2  0
 33 43  2  0
  5  9  1  0
 23 44  1  0
  5 10  2  0
 38 45  1  0
 46 41  1  1
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 14 16  1  0
 48 52  1  1
 15 17  1  6
 52 53  1  0
 15 18  1  0
 52 54  2  0
 16 19  1  0
 49 55  1  6
 20 17  1  1
 50 56  1  1
 18 21  1  0
 51 57  1  6
M  END
> <Source_Id>
C04900

> <Synonyms>
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D- glucuronide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)c(O)c5)C(=O)O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
3232

> <Molecular_Formula>
C33H34O24

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.14401

$$$$

  SciTegic01210910582D

 65 66  0  0  1  0            999 V2000
   -0.9345    3.0448    0.0000 C   0  0  2  0  0  0
   -0.2862    2.6621    0.0000 C   0  0  1  0  0  0
   -2.0552    2.3000    0.0000 O   0  0
   -0.9345    3.8034    0.0000 C   0  0  2  0  0  0
    0.3724    3.0448    0.0000 C   0  0  2  0  0  0
   -0.2862    1.9103    0.0000 O   0  0
   -3.3690    1.9241    0.0000 C   0  0  1  0  0  0
   -0.2862    4.1793    0.0000 O   0  0
   -1.5828    4.1793    0.0000 C   0  0
    0.3724    3.8034    0.0000 C   0  0  2  0  0  0
    1.0345    2.8345    0.0000 N   0  0
   -0.9379    1.5379    0.0000 C   0  0
   -3.3690    1.1655    0.0000 C   0  0  1  0  0  0
   -4.0276    2.3000    0.0000 O   0  0
   -1.5828    4.9276    0.0000 O   0  0
    1.0207    4.1793    0.0000 O   0  0
    1.0345    2.0241    0.0000 C   0  0
   -0.9379    0.8517    0.0000 C   0  0
   -1.5724    1.7276    0.0000 C   0  0
   -4.0276    0.7828    0.0000 C   0  0  2  0  0  0
   -2.7483    0.7069    0.0000 N   0  0
   -4.6759    1.9241    0.0000 C   0  0  1  0  0  0
    1.7000    1.6724    0.0000 C   0  0
    0.4000    1.6690    0.0000 O   0  0
   -0.3448    0.4069    0.0000 N   0  0
   -1.6069    0.3966    0.0000 O   0  0
   -4.6759    1.1655    0.0000 C   0  0  1  0  0  0
   -4.0276    0.0310    0.0000 O   0  0
   -2.7483   -0.0690    0.0000 C   0  0
   -5.3241    2.3000    0.0000 C   0  0
   -0.3414   -0.3690    0.0000 C   0  0  2  0  0  0
   -5.3276    0.7931    0.0000 O   0  0
   -3.3138   -0.4931    0.0000 C   0  0
   -2.0655   -0.3793    0.0000 O   0  0
   -5.3241    3.0483    0.0000 O   0  0
    0.3793   -0.6138    0.0000 C   0  0
   -0.9724   -0.7931    0.0000 C   0  0
    0.7655    0.1931    0.0000 N   0  0
    0.3793   -1.3621    0.0000 O   0  0
    1.7931   -0.1000    0.0000 C   0  0  2  0  0  0
    2.2276   -0.7069    0.0000 C   0  0
    2.0241    0.6034    0.0000 C   0  0
    1.9931   -1.4138    0.0000 C   0  0
    2.7621    0.6207    0.0000 O   0  0
    1.5759    1.2034    0.0000 O   0  0
    2.5862   -1.8690    0.0000 C   0  0
    2.3552   -2.6241    0.0000 N   0  0
    3.2862   -1.5931    0.0000 O   0  0
    2.4483   -3.3793    0.0000 C   0  0  1  0  0  0
    1.8345   -3.8034    0.0000 C   0  0
    3.1552   -3.6276    0.0000 C   0  0
    1.1276   -3.5448    0.0000 C   0  0
    3.7690   -3.1931    0.0000 N   0  0
    3.1552   -4.3655    0.0000 O   0  0
    0.6483   -4.1241    0.0000 C   0  0
    4.8966   -2.7103    0.0000 C   0  0  1  0  0  0
   -0.0414   -3.8724    0.0000 C   0  0
    5.5069   -3.1655    0.0000 C   0  0
    4.9103   -1.9207    0.0000 C   0  0
   -0.2379   -3.1483    0.0000 C   0  0
   -0.5207   -4.4414    0.0000 N   0  0
    5.5138   -3.9000    0.0000 O   0  0
    6.1241   -2.7414    0.0000 O   0  0
    0.2931   -2.6207    0.0000 O   0  0
   -0.9621   -2.9586    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  6
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  6
 14 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 18 26  2  0
 20 27  1  0
 20 28  1  1
 21 29  1  0
 22 30  1  1
 31 25  1  6
 27 32  1  6
 29 33  1  0
 29 34  2  0
 30 35  1  0
 31 36  1  0
 31 37  1  0
 36 38  1  0
 36 39  2  0
 40 38  1  1
 40 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
 49 47  1  6
 49 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 51 54  2  0
 52 55  1  0
 56 53  1  6
 55 57  1  0
 56 58  1  0
 56 59  1  0
 57 60  1  0
 57 61  1  0
 58 62  1  0
 58 63  2  0
 60 64  1  0
 60 65  2  0
  8 10  1  0
 22 27  1  0
M  END
> <Source_Id>
C04904

> <Synonyms>
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy- L-lysyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O

> <MMDid>
3233

> <Molecular_Formula>
C37H61N7O21

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
939.392058

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   16.6661  -14.9530    0.0000 N   0  3
   17.3867  -14.5323    0.0000 C   0  0
   16.6523  -15.7737    0.0000 C   0  0
   15.9523  -14.5323    0.0000 C   0  0
   17.3867  -13.7047    0.0000 C   0  0
   18.0936  -14.9392    0.0000 C   0  0
   15.9316  -16.1703    0.0000 C   0  0
   15.9523  -13.7047    0.0000 C   0  0
   16.6661  -13.2909    0.0000 C   0  0
   18.0936  -13.2909    0.0000 C   0  0
   15.9178  -16.9944    0.0000 C   0  0
   15.2212  -15.7392    0.0000 C   0  0
   18.8040  -13.7013    0.0000 C   0  0
   15.1867  -17.3909    0.0000 N   0  0
   16.6212  -17.4151    0.0000 N   0  0
   14.4798  -16.1013    0.0000 N   0  0
   14.4798  -16.9599    0.0000 C   0  0
   13.7592  -17.3496    0.0000 C   0  0
   19.5186  -13.2890    0.0000 O   0  0
   18.3247  -16.7289    0.0000 Br  0  7
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  2  0
 17 18  1  0
  8  9  2  0
 16 17  1  0
 13 19  1  0
M  CHG  2   1   1  20  -3
M  END
> <Source_Id>
C04905

> <Synonyms>
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide

> <Canonical_Smiles>
[BrH2-3].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1

> <MMDid>
3234

> <Molecular_Formula>
C14H21BrN4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
340.0887756

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   16.6889  -14.9482    0.0000 N   0  3
   17.4096  -14.5309    0.0000 C   0  0
   16.6751  -15.7689    0.0000 C   0  0
   15.9786  -14.5309    0.0000 C   0  0
   17.4096  -13.6999    0.0000 C   0  0
   18.1165  -14.9378    0.0000 C   0  0
   15.9579  -16.1654    0.0000 C   0  0
   15.9786  -13.6999    0.0000 C   0  0
   16.6889  -13.2930    0.0000 C   0  0
   18.1165  -13.2861    0.0000 C   0  0
   15.9406  -16.9930    0.0000 C   0  0
   15.2475  -15.7344    0.0000 C   0  0
   18.8303  -13.6964    0.0000 C   0  0
   15.2096  -17.3861    0.0000 N   0  0
   16.6475  -17.4137    0.0000 O   0  0
   14.5061  -16.0999    0.0000 N   0  0
   14.5027  -16.9551    0.0000 C   0  0
   13.7820  -17.3482    0.0000 C   0  0
   19.5440  -13.2825    0.0000 O   0  0
   18.1199  -16.6206    0.0000 Br  0  7
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  2  0
 17 18  1  0
  8  9  2  0
 16 17  1  0
 13 19  1  0
M  CHG  2   1   1  20  -3
M  END
> <Source_Id>
C04908

> <Synonyms>
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide

> <Canonical_Smiles>
[BrH2-3].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1

> <MMDid>
3235

> <Molecular_Formula>
C14H20BrN3O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
341.0727916

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
   15.8072  -11.7857    0.0000 N   0  0
   15.2441  -12.5102    0.0000 C   0  0  2  0  0  0
   16.6332  -11.7857    0.0000 C   0  0
   15.5622  -11.0017    0.0000 C   0  0
   14.5754  -12.0306    0.0000 O   0  0
   14.9880  -13.2941    0.0000 C   0  0  1  0  0  0
   16.8850  -11.0017    0.0000 C   0  0
   17.1163  -12.4509    0.0000 N   0  0
   16.2206  -10.5221    0.0000 N   0  0
   13.9137  -12.5102    0.0000 C   0  0  1  0  0  0
   14.1621  -13.2941    0.0000 C   0  0  1  0  0  0
   15.4711  -13.9594    0.0000 O   0  0
   17.6655  -10.7464    0.0000 C   0  0
   17.9353  -12.4474    0.0000 C   0  0
   13.1366  -12.2548    0.0000 C   0  0
   13.6790  -13.9559    0.0000 O   0  0
   18.2783  -11.2922    0.0000 N   0  0
   17.8339   -9.9376    0.0000 O   0  0
   18.4012  -13.2624    0.0000 N   0  0
   12.9690  -11.4496    0.0000 O   0  0
   17.9878  -13.9732    0.0000 C   0  0
   12.1464  -11.4461    0.0000 P   0  0
   18.3901  -14.6874    0.0000 C   0  0
   11.3273  -11.4461    0.0000 O   0  0
   12.1464  -10.6270    0.0000 O   0  0
   12.1430  -12.2686    0.0000 O   0  0
   17.9809  -15.3905    0.0000 C   0  0  1  0  0  0
   19.2126  -14.6908    0.0000 O   0  0
   18.3866  -16.1047    0.0000 C   0  0  1  0  0  0
   17.1583  -15.3871    0.0000 O   0  0
   17.9740  -16.8155    0.0000 C   0  0
   19.2057  -16.1082    0.0000 O   0  0
   18.3797  -17.5255    0.0000 O   0  0
   19.1954  -17.5221    0.0000 P   0  0
   20.0180  -17.5221    0.0000 O   0  0
   19.1954  -16.7030    0.0000 O   0  0
   19.1954  -18.3447    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  2  0
 27 29  1  0
 27 30  1  1
 29 31  1  0
 29 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
  7  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C04916

> <Synonyms>
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D- ribosyl)-4-imidazolecarboxamide
 5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5- phosphoribosyl)imidazole-4-carboxamide
 Phosphoribulosyl-formimino-AICAR-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D- ribosyl)-4-imidazolecarboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1\N=C\NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
3236

> <Molecular_Formula>
C15H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.082244

$$$$

  SciTegic01210910582D

 95 96  0  0  0  0            999 V2000
    4.7779   -9.0628    0.0000 C   0  0  1  0  0  0
    5.4693   -9.4751    0.0000 C   0  0  1  0  0  0
    4.7779   -8.2533    0.0000 C   0  0  1  0  0  0
    6.1751   -9.0628    0.0000 C   0  0  2  0  0  0
    5.4616  -10.2736    0.0000 O   0  0
    3.7460   -8.2678    0.0000 C   0  0
    5.4693   -7.8520    0.0000 O   0  0
    6.1751   -8.2533    0.0000 C   0  0  1  0  0  0
    6.8624   -9.4530    0.0000 N   0  0
    5.8740  -10.9615    0.0000 C   0  0
    2.4026   -8.7154    0.0000 O   0  0
    6.8624   -7.8486    0.0000 O   0  0
    7.5613   -9.0594    0.0000 C   0  0
    5.4837  -11.6564    0.0000 C   0  0
    6.6766  -10.9581    0.0000 O   0  0
    1.0951   -9.3708    0.0000 C   0  0  1  0  0  0
    8.2527   -9.4607    0.0000 C   0  0
    7.5648   -8.2568    0.0000 O   0  0
    5.8919  -12.3477    0.0000 C   0  0
    1.0951  -10.1768    0.0000 C   0  0  1  0  0  0
    0.3927   -8.9695    0.0000 O   0  0
    8.9475   -9.0628    0.0000 C   0  0
    5.4941  -13.0467    0.0000 C   0  0
    6.6766  -12.3622    0.0000 O   0  0
    0.3927  -10.5850    0.0000 C   0  0  2  0  0  0
    1.7900  -10.5781    0.0000 N   0  0
   -0.3022   -9.3708    0.0000 C   0  0  1  0  0  0
    9.6389   -9.4641    0.0000 C   0  0
    8.9510   -8.2602    0.0000 O   0  0
    5.9023  -13.7380    0.0000 C   0  0
   -0.3022  -10.1768    0.0000 C   0  0  1  0  0  0
   -0.1336  -11.7641    0.0000 O   0  0
    2.6499  -11.3020    0.0000 C   0  0
   -0.9935   -8.9695    0.0000 C   0  0
   10.3379   -9.0663    0.0000 C   0  0
    5.5086  -14.4329    0.0000 C   0  0
   -1.0329  -10.3848    0.0000 O   0  0
   -0.9362  -11.7676    0.0000 C   0  0
    2.2520  -11.9969    0.0000 C   0  0
    3.4918  -11.3124    0.0000 O   0  0
   -1.6669   -9.2887    0.0000 O   0  0
   11.0293   -9.4751    0.0000 C   0  0
    5.9168  -15.1242    0.0000 C   0  0
   -1.3306  -12.4624    0.0000 C   0  0
   -1.3444  -11.0796    0.0000 O   0  0
    2.6643  -12.6883    0.0000 C   0  0
   -2.4661   -9.2921    0.0000 P   0  0
   11.7241   -9.0697    0.0000 C   0  0
    5.5266  -15.8225    0.0000 C   0  0
   -0.9217  -13.1538    0.0000 C   0  0
    2.2699  -13.3831    0.0000 C   0  0
    3.4628  -12.6814    0.0000 O   0  0
   -3.2686   -9.2921    0.0000 O   0  0
   -2.4661   -8.4895    0.0000 O   0  0
   -2.4661  -10.0947    0.0000 O   0  0
   12.4155   -9.4786    0.0000 C   0  0
    4.7240  -15.8302    0.0000 C   0  0
   -1.3161  -13.8527    0.0000 C   0  0
   -0.1233  -13.1469    0.0000 O   0  0
    2.6747  -14.0745    0.0000 C   0  0
   12.4155  -10.2770    0.0000 C   0  0
    4.3158  -15.1422    0.0000 C   0  0
   -0.9038  -14.5441    0.0000 C   0  0
    2.2845  -14.7734    0.0000 C   0  0
   11.7165  -10.6749    0.0000 C   0  0
    4.7095  -14.4398    0.0000 C   0  0
   -1.3016  -15.2389    0.0000 C   0  0
    2.6892  -15.4648    0.0000 C   0  0
   11.0293  -10.2736    0.0000 C   0  0
    4.3013  -13.7560    0.0000 C   0  0
   -0.8934  -15.9303    0.0000 C   0  0
    2.2948  -16.1596    0.0000 C   0  0
   10.3303  -10.6714    0.0000 C   0  0
    4.6915  -13.0536    0.0000 C   0  0
   -1.2871  -16.6251    0.0000 C   0  0
    1.4964  -16.1665    0.0000 C   0  0
    9.6389  -10.2667    0.0000 C   0  0
    4.3227  -12.1723    0.0000 C   0  0
   -2.0897  -16.6362    0.0000 C   0  0
    1.0840  -15.4786    0.0000 C   0  0
    8.9441  -10.6603    0.0000 C   0  0
   -2.4944  -15.9483    0.0000 C   0  0
    1.4819  -14.7803    0.0000 C   0  0
   -2.1042  -15.2500    0.0000 C   0  0
    1.0737  -14.0889    0.0000 C   0  0
   -2.5089  -14.5579    0.0000 C   0  0
    1.4673  -13.3941    0.0000 C   0  0
   -2.1186  -13.8596    0.0000 C   0  0
    1.4673  -12.5915    0.0000 C   0  0
   -2.5234  -13.1717    0.0000 C   0  0
    4.0605   -9.4702    0.0000 O   0  0
    6.8542   -7.0208    0.0000 P   0  0
    6.8500   -6.1958    0.0000 O   0  0
    7.6792   -7.0208    0.0000 O   0  0
    6.0292   -7.0208    0.0000 O   0  0
  3  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  8 12  1  1
  9 13  1  0
 10 14  1  0
 10 15  2  0
 16 11  1  1
 13 17  1  0
 13 18  2  0
 14 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 22 28  1  0
 22 29  1  0
 23 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  0
 27 34  1  1
 28 35  1  0
 30 36  1  0
 31 37  1  6
 32 38  1  0
 33 39  1  0
 33 40  2  0
 34 41  1  0
 35 42  1  0
 36 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 46 51  1  0
 46 52  1  0
 47 53  1  0
 47 54  1  0
 47 55  2  0
 48 56  1  0
 49 57  1  0
 50 58  1  0
 50 59  1  0
 51 60  1  0
 56 61  1  0
 57 62  1  0
 58 63  1  0
 60 64  1  0
 61 65  1  0
 62 66  1  0
 63 67  1  0
 64 68  1  0
 65 69  1  0
 66 70  1  0
 67 71  1  0
 68 72  1  0
 69 73  1  0
 70 74  1  0
 71 75  1  0
 72 76  1  0
 73 77  1  0
 74 78  1  0
 75 79  1  0
 76 80  1  0
 77 81  1  0
 79 82  1  0
 80 83  1  0
 82 84  1  0
 83 85  1  0
 84 86  1  0
 85 87  1  0
 86 88  1  0
 87 89  1  0
 88 90  1  0
  7  8  1  0
 27 31  1  0
  1 91  1  6
  1  2  1  0
 12 92  1  0
  1  3  1  0
 92 93  2  0
  2  4  1  0
 92 94  1  0
  2  5  1  1
 92 95  1  0
M  END
> <Source_Id>
C04919

> <Synonyms>
2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate
 2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate
 Lipid A disaccharide bisphosphate
 Lipid IV(A)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D- glucosamine 1,4'-bisphosphate

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
3237

> <Molecular_Formula>
C68H130N2O23P2

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1404.853967

$$$$

  SciTegic01210910582D

 59 63  0  0  1  0            999 V2000
    7.3461  -17.1766    0.0000 C   0  0  2  0  0  0
    6.6621  -17.5718    0.0000 C   0  0  2  0  0  0
    7.3461  -16.3933    0.0000 C   0  0  2  0  0  0
    7.9474  -17.7676    0.0000 N   0  0
    5.9884  -17.1766    0.0000 C   0  0  1  0  0  0
    6.6655  -18.3516    0.0000 O   0  0
    6.6621  -15.9982    0.0000 O   0  0
    7.6094  -14.8190    0.0000 O   0  0
    8.7204  -18.1937    0.0000 C   0  0
    5.9884  -16.3933    0.0000 C   0  0  2  0  0  0
    5.3154  -17.5718    0.0000 O   0  0
    9.4803  -17.8020    0.0000 C   0  0
    8.7238  -19.1487    0.0000 O   0  0
    5.3154  -15.9982    0.0000 C   0  0
    5.3926  -15.3431    0.0000 O   0  0
    3.3107  -13.5052    0.0000 O   0  0
    4.0375  -13.0633    0.0000 C   0  0
    4.6608  -13.4224    0.0000 C   0  0  2  0  0  0
    4.6608  -14.1519    0.0000 C   0  0  2  0  0  0
    5.2799  -13.0633    0.0000 O   0  0
    5.2799  -14.5180    0.0000 C   0  0  1  0  0  0
    4.0341  -14.5042    0.0000 O   0  0
    5.9094  -13.4224    0.0000 C   0  0  1  0  0  0
    5.9094  -14.1519    0.0000 C   0  0  1  0  0  0
    6.6327  -12.5140    0.0000 O   0  0
    1.4732  -15.8719    0.0000 O   0  0
    2.0583  -15.5841    0.0000 C   0  0
    2.6816  -15.9433    0.0000 C   0  0  2  0  0  0
    2.6816  -16.6685    0.0000 C   0  0  2  0  0  0
    3.3008  -15.5841    0.0000 O   0  0
    3.3008  -17.0388    0.0000 C   0  0  1  0  0  0
    2.0549  -17.0250    0.0000 O   0  0
    3.9260  -15.9433    0.0000 C   0  0  1  0  0  0
    3.9260  -16.6685    0.0000 C   0  0  1  0  0  0
    3.3008  -17.7538    0.0000 O   0  0
    4.8743  -15.5306    0.0000 O   0  0
    4.5492  -17.0305    0.0000 O   0  0
    3.2315  -10.5594    0.0000 O   0  0
    3.9583  -10.1925    0.0000 C   0  0
    4.5816  -10.5516    0.0000 C   0  0  2  0  0  0
    4.5816  -11.2810    0.0000 C   0  0  2  0  0  0
    5.2008  -10.1925    0.0000 O   0  0
    5.2008  -11.6472    0.0000 C   0  0  1  0  0  0
    3.9549  -11.6375    0.0000 O   0  0
    5.8302  -10.5516    0.0000 C   0  0  1  0  0  0
    5.8302  -11.2810    0.0000 C   0  0  1  0  0  0
    5.2008  -12.3621    0.0000 O   0  0
    6.5577   -9.4265    0.0000 O   0  0
    3.1898   -7.6177    0.0000 O   0  0
    3.9208   -7.1966    0.0000 C   0  0
    4.5400   -7.5599    0.0000 C   0  0  2  0  0  0
    4.5400   -8.2852    0.0000 C   0  0  2  0  0  0
    5.1591   -7.1966    0.0000 O   0  0
    5.1591   -8.6513    0.0000 C   0  0  1  0  0  0
    3.9174   -8.6417    0.0000 O   0  0
    5.7885   -7.5599    0.0000 C   0  0  1  0  0  0
    5.7885   -8.2852    0.0000 C   0  0  1  0  0  0
    5.1591   -9.3705    0.0000 O   0  0
    6.4118   -7.1931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
 26 27  1  0
 28 27  1  1
 28 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  0
 31 34  1  0
 31 35  1  1
 33 36  1  6
 33 34  1  0
  2  6  1  1
 34 37  1  1
 21 36  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 40 42  1  0
 41 43  1  0
 41 44  1  6
 42 45  1  0
 43 46  1  0
 43 47  1  1
 45 48  1  6
 45 46  1  0
 46 25  1  1
 21 24  1  0
 23 25  1  6
 23 24  1  0
 24  8  1  1
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
 49 50  1  0
 51 50  1  1
 51 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  1  1
 56 59  1  6
 56 57  1  0
 57 48  1  1
M  END
> <Source_Id>
C04923

> <Synonyms>
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha- D-mannosyl-1,2-alpha-D-mannosyl-D-mannose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@H]5O[C@H](CO)[C@@H]
(O)[C@H](O)[C@@H]5O

> <MMDid>
3238

> <Molecular_Formula>
C32H55NO26

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.301239

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   25.9711  -20.7854    0.0000 C   0  0
   24.7592  -20.0804    0.0000 C   0  0
   25.9652  -22.1894    0.0000 C   0  0
   27.1887  -20.0863    0.0000 N   0  0
   24.7652  -18.6881    0.0000 S   0  0
   23.5475  -20.7854    0.0000 C   0  0
   24.7592  -22.8826    0.0000 C   0  0
   27.1771  -22.8885    0.0000 C   0  0
   28.4004  -20.7970    0.0000 C   0  0
   25.9711  -17.9948    0.0000 N   0  0
   23.5592  -17.9890    0.0000 O   0  0
   26.1109  -19.4680    0.0000 O   0  0
   23.5475  -22.1894    0.0000 C   0  0
   28.3947  -22.2010    0.0000 C   0  0
   25.9711  -16.6024    0.0000 C   0  0
   29.5947  -22.9001    0.0000 C   0  0
   27.1828  -15.9033    0.0000 C   0  0
   24.7652  -15.9033    0.0000 C   0  0
   28.3888  -16.6024    0.0000 N   0  0
   27.1828  -14.5110    0.0000 O   0  0
   23.5592  -16.5966    0.0000 C   0  0
   29.5889  -15.9033    0.0000 C   0  0  2  0  0  0
   28.4471  -17.9890    0.0000 C   0  0
   22.3533  -15.8975    0.0000 C   0  0
   30.7949  -16.6024    0.0000 C   0  0
   29.5889  -14.5110    0.0000 C   0  0
   29.5830  -18.6881    0.0000 C   0  0
   21.1473  -16.5966    0.0000 N   0  0
   30.7949  -17.9948    0.0000 C   0  0  1  0  0  0
   30.7949  -13.8119    0.0000 O   0  0
   28.3771  -13.8119    0.0000 O   0  0
   19.9413  -15.8975    0.0000 C   0  0
   32.0006  -18.6939    0.0000 C   0  0
   18.7296  -16.5908    0.0000 N   0  0
   19.9413  -14.4993    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  5 12  2  0
  6 13  1  0
  8 14  1  0
 10 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  2  0
 28 32  1  0
 29 33  1  6
 32 34  1  0
 32 35  2  0
  7 13  2  0
  9 14  1  0
 27 29  1  0
M  END
> <Source_Id>
C04931

> <Synonyms>
Argatroban
 (2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8- quinolinyl)sulfonyl]-L-arginyl)]-2-piperadinecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Argatroban

> <Canonical_Smiles>
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3CC(C)CNc23

> <MMDid>
3239

> <Molecular_Formula>
C23H36N6O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.24679

$$$$

  SciTegic01210910582D

 91 92  0  0  1  0            999 V2000
    0.6931    2.2207    0.0000 C   0  0  2  0  0  0
    0.6966    1.5966    0.0000 C   0  0  2  0  0  0
    0.1552    2.5345    0.0000 C   0  0  1  0  0  0
    1.2241    2.5276    0.0000 N   0  0
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    1.2276    1.2897    0.0000 O   0  0
   -0.3793    2.2207    0.0000 O   0  0
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    2.1724    3.0759    0.0000 C   0  0
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   -0.9138    1.2966    0.0000 C   0  0
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   -0.4621    3.7621    0.0000 O   0  0
    0.7690    3.7655    0.0000 O   0  0
    2.7966    3.0759    0.0000 C   0  0
   -1.1897    0.6414    0.0000 O   0  0
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    3.0690    3.5931    0.0000 C   0  0
    3.0724    2.5276    0.0000 O   0  0
   -2.0586    0.5931    0.0000 C   0  0  1  0  0  0
    2.2724   -0.5655    0.0000 C   0  0
    1.2069   -0.5552    0.0000 O   0  0
    3.6862    3.5966    0.0000 C   0  0
   -2.0586   -0.0310    0.0000 C   0  0  1  0  0  0
   -2.6000    0.9000    0.0000 O   0  0
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   -2.6000   -0.3448    0.0000 C   0  0  2  0  0  0
   -1.5310   -0.3379    0.0000 N   0  0
   -3.1310    0.5931    0.0000 C   0  0  1  0  0  0
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    4.6069    4.1276    0.0000 C   0  0
   -3.1310   -0.0310    0.0000 C   0  0  1  0  0  0
   -2.6000   -0.9586    0.0000 O   0  0
   -1.5379   -0.9517    0.0000 C   0  0
   -3.6655    0.9000    0.0000 C   0  0
    2.7897   -2.1103    0.0000 C   0  0
    4.9138    4.6552    0.0000 C   0  0
   -3.6655   -0.3345    0.0000 O   0  0
   -3.1379   -1.2586    0.0000 C   0  0
   -0.9966   -1.2897    0.0000 C   0  0
   -2.0724   -1.2552    0.0000 O   0  0
   -3.6655    1.5138    0.0000 O   0  0
    3.3207   -2.4207    0.0000 C   0  0
    4.6069    5.1897    0.0000 C   0  0
   -3.1448   -1.8724    0.0000 C   0  0
   -3.6690   -0.9483    0.0000 O   0  0
   -0.9931   -1.8448    0.0000 C   0  0
    3.8552   -2.1207    0.0000 C   0  0
    3.9897    5.1897    0.0000 C   0  0
   -3.6793   -2.1759    0.0000 C   0  0
   -0.4862   -2.1931    0.0000 C   0  0
   -1.5517   -2.1828    0.0000 O   0  0
    3.8621   -1.5035    0.0000 C   0  0
    3.6828    4.6552    0.0000 C   0  0
   -3.6862   -2.7897    0.0000 C   0  0
   -4.2103   -1.8621    0.0000 O   0  0
   -0.4793   -2.7552    0.0000 C   0  0
    3.3310   -1.1931    0.0000 C   0  0
    3.0690    4.6552    0.0000 C   0  0
   -4.2207   -3.0931    0.0000 C   0  0
    0.0379   -3.1207    0.0000 C   0  0
    3.3379   -0.5759    0.0000 C   0  0
    2.7621    4.1276    0.0000 C   0  0
   -4.2276   -3.7069    0.0000 C   0  0
    0.0310   -3.7379    0.0000 C   0  0
    2.8069   -0.2621    0.0000 C   0  0
    2.1448    4.1276    0.0000 C   0  0
   -4.7655   -4.0103    0.0000 C   0  0
    0.5621   -4.0483    0.0000 C   0  0
    2.7966    0.3931    0.0000 C   0  0
   -4.7690   -4.6241    0.0000 C   0  0
    1.0966   -3.7483    0.0000 C   0  0
   -4.2414   -4.9379    0.0000 C   0  0
    1.1035   -3.1310    0.0000 C   0  0
   -3.7034   -4.6345    0.0000 C   0  0
    0.5724   -2.8172    0.0000 C   0  0
   -3.7000   -4.0207    0.0000 C   0  0
    0.5793   -2.2034    0.0000 C   0  0
   -3.1621   -3.7172    0.0000 C   0  0
    0.0517   -1.8897    0.0000 C   0  0
   -3.1552   -3.1034    0.0000 C   0  0
    0.0552   -1.2759    0.0000 C   0  0
   -2.6207   -2.8000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  0
 13 21  2  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 27 23  1  1
 24 28  1  0
 24 29  1  0
 25 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  1  6
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  1  1
 36 42  1  0
 37 43  1  1
 38 44  1  0
 39 45  1  0
 40 46  1  6
 41 47  1  0
 42 48  1  0
 42 49  2  0
 43 50  1  0
 44 51  1  0
 45 52  1  0
 47 53  1  0
 47 54  2  0
 48 55  1  0
 51 56  1  0
 52 57  1  0
 53 58  1  0
 55 59  1  0
 55 60  1  0
 56 61  1  0
 57 62  1  0
 58 63  1  0
 58 64  1  0
 59 65  1  0
 61 66  1  0
 62 67  1  0
 63 68  1  0
 65 69  1  0
 66 70  1  0
 67 71  1  0
 68 72  1  0
 69 73  1  0
 70 74  1  0
 71 75  1  0
 72 76  1  0
 73 77  1  0
 74 78  1  0
 76 79  1  0
 77 80  1  0
 79 81  1  0
 80 82  1  0
 81 83  1  0
 82 84  1  0
 83 85  1  0
 84 86  1  0
 85 87  1  0
 86 88  1  0
 87 89  1  0
 88 90  1  0
 89 91  1  0
  7 10  1  0
 37 40  1  0
M  END
> <Source_Id>
C04932

> <Synonyms>
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta- D-glucosamine 1-phosphate
 2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3- hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate
 2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3- bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate
 2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3- bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate
 Lipid A disaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta- D-glucosamine 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
3240

> <Molecular_Formula>
C68H129N2O20P

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1324.887635

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -0.3966    0.4862    0.0000 C   0  0  3  0  0  0
   -0.3966   -0.3448    0.0000 C   0  0  2  0  0  0
   -1.1138    0.9000    0.0000 O   0  0
    0.3138    0.0690    0.0000 C   0  0
    0.0138    1.2000    0.0000 O   0  0
   -1.1138   -0.7586    0.0000 C   0  0  1  0  0  0
    0.3207   -0.7586    0.0000 O   0  0
   -1.8345    0.4862    0.0000 C   0  0
    1.1138    0.2862    0.0000 O   0  0
   -1.8345   -0.3448    0.0000 C   0  0  1  0  0  0
   -1.1138   -1.5897    0.0000 O   0  0
    1.9414    0.2862    0.0000 P   0  0
   -2.5517   -0.7586    0.0000 O   0  0
    2.7724    0.2862    0.0000 O   0  0
    1.9414    1.1138    0.0000 O   0  0
    1.9414   -0.5448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  4
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  6
  9 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  1  0
 12 16  2  0
  8 10  1  0
M  END
> <Source_Id>
C05001

> <Synonyms>
Fructose 1-phosphate(pyranose)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fructose 1-phosphate(pyranose)

> <Canonical_Smiles>
O[C@@H]1COC(O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
3241

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   18.4748  -15.8897    0.0000 C   0  0  1  0  0  0
   18.4748  -17.2533    0.0000 C   0  0  2  0  0  0
   17.2871  -15.2047    0.0000 O   0  0
   19.4614  -15.3492    0.0000 C   0  0
   20.1527  -16.7129    0.0000 O   0  0
   17.2871  -17.9383    0.0000 C   0  0  1  0  0  0
   19.6563  -17.9383    0.0000 O   0  0
   16.1056  -15.8897    0.0000 C   0  0
   20.9571  -15.5440    0.0000 O   0  0
   16.1056  -17.2533    0.0000 C   0  0  1  0  0  0
   17.6326  -19.2517    0.0000 O   0  0
   15.1315  -18.2211    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  6
 10 12  1  6
  8 10  1  0
M  END
> <Source_Id>
C05003

> <Synonyms>
Fructose(pyranose)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fructose(pyranose)

> <Canonical_Smiles>
OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3242

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 52 59  0  0  1  0            999 V2000
   -0.6000    0.1241    0.0000 Fe  0  0
   -1.5586   -0.0034    0.0000 N   0  0
   -0.5552    1.0379    0.0000 N   0  0
   -0.6586   -1.0793    0.0000 N   0  0
    0.3345   -0.0552    0.0000 N   0  0
    0.5414    1.0207    0.0000 S   0  0
   -2.0241    0.5828    0.0000 C   0  0
   -2.1000   -0.6276    0.0000 C   0  0
    0.0655    1.4621    0.0000 C   0  0
   -1.1517    1.4966    0.0000 C   0  0
   -1.2828   -1.5000    0.0000 C   0  0
   -0.0655   -1.5414    0.0000 C   0  0
    0.9414    0.4172    0.0000 C   0  0
    0.6897   -0.7138    0.0000 C   0  0
    1.2690    1.2138    0.0000 C   0  0
   -1.7690    1.2862    0.0000 C   0  0
   -2.6897    0.2690    0.0000 C   0  0
   -2.0724   -1.2000    0.0000 C   0  0
   -2.5966   -0.4586    0.0000 C   0  0
    0.8552    1.1655    0.0000 C   0  0
   -0.1483    2.1828    0.0000 C   0  0
   -0.9000    2.2034    0.0000 C   0  0
   -1.0759   -2.2241    0.0000 C   0  0
   -0.3241   -2.2483    0.0000 C   0  0
    0.5517   -1.3379    0.0000 O   0  0
    1.5793   -0.0138    0.0000 C   0  0
    1.4828   -0.6276    0.0000 C   0  0
    1.9172    1.5828    0.0000 C   0  0  2  0  0  0
   -3.2241    0.8034    0.0000 C   0  0
   -3.3241   -0.6517    0.0000 C   0  0
    0.2207    2.8345    0.0000 C   0  0
   -1.2793    2.8586    0.0000 C   0  0
   -1.4724   -2.8586    0.0000 O   0  0
    0.0310   -2.9138    0.0000 C   0  0
    1.7724    0.6690    0.0000 C   0  0
    1.9035   -1.5000    0.0000 C   0  0
    2.1103    2.3069    0.0000 C   0  0
    2.2966    0.9345    0.0000 C   0  0
   -3.2241    1.5552    0.0000 C   0  0
    0.9414    3.0276    0.0000 C   0  0
   -1.1207   -3.5241    0.0000 C   0  0
   -0.3690   -3.5517    0.0000 C   0  0
    1.4966   -2.0448    0.0000 C   0  0
    2.8310    2.5035    0.0000 C   0  0
    2.2966    0.1828    0.0000 C   0  0
    2.9414    1.3138    0.0000 O   0  0
   -1.6586   -4.0517    0.0000 O   0  0
    0.8172   -1.9621    0.0000 C   0  0
    3.3586    1.9759    0.0000 C   0  0
    2.8310    3.2552    0.0000 O   0  0
    1.0103   -1.2379    0.0000 C   0  0
    0.1690   -2.3345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
  6 15  1  0
  7 16  2  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  2  0
 10 22  2  0
 11 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 19 30  1  0
 21 31  1  0
 22 32  1  0
 23 33  1  0
 24 34  1  0
 26 35  1  0
 27 36  1  0
 28 37  1  6
 28 38  1  0
 29 39  2  0
 31 40  2  0
 33 41  1  0
 34 42  1  0
 36 43  1  0
 37 44  1  0
 38 45  1  0
 38 46  2  0
 41 47  2  0
 43 48  1  0
 44 49  1  0
 44 50  2  0
 48 51  1  0
 48 52  2  0
 10 16  1  0
 11 18  2  0
 13 20  2  0
 17 19  2  0
 21 22  1  0
 23 24  2  0
 26 27  2  0
 41 42  1  0
M  END
> <Source_Id>
C05009

> <Synonyms>
Heme-thiolate(P-450)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heme-thiolate(P-450)

> <Canonical_Smiles>
CC(=O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(=C(C)C6=N5[Fe](SC[C@H](CC(=O)C)C(=O)C)(N7C(=O)C8=C(OC(=O)CC8)C7=C6)(N2=C1)n34)C=C

> <MMDid>
3243

> <Molecular_Formula>
C40H41FeN4O6S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.2142968

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -1.9379    0.2034    0.0000 C   0  0
   -1.3414    0.6379    0.0000 C   0  0
   -1.9379   -0.5448    0.0000 C   0  0
   -2.6483    0.4241    0.0000 N   0  0
   -0.7345    0.2241    0.0000 C   0  0
   -2.6483   -0.7862    0.0000 N   0  0
   -3.0862   -0.1966    0.0000 C   0  0
   -0.0310    0.4724    0.0000 C   0  0
   -0.7414   -0.5690    0.0000 N   0  0
    0.5172   -0.0552    0.0000 N   0  0
   -0.0310    1.2034    0.0000 O   0  0
    1.5103   -0.3276    0.0000 C   0  0
    2.1379    0.0276    0.0000 C   0  0
    1.5138   -1.0862    0.0000 C   0  0
    2.1448    0.8034    0.0000 C   0  0
    0.8690   -1.4655    0.0000 O   0  0
    2.1655   -1.4483    0.0000 O   0  0
    2.7448    1.2448    0.0000 C   0  0
    1.5345    1.2414    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  1  0
  6  7  2  0
M  END
> <Source_Id>
C05010

> <Synonyms>
His-Leu

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
His-Leu

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)O

> <MMDid>
3244

> <Molecular_Formula>
C12H20N4O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.153541

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   33.2500  -18.0600    0.0000 C   0  0
   33.2500  -16.6600    0.0000 C   0  0
   34.4400  -18.7600    0.0000 C   0  0
   31.9900  -18.8300    0.0000 C   0  0
   34.4400  -15.9600    0.0000 C   0  0
   31.9900  -16.0300    0.0000 C   0  0
   34.4400  -20.1600    0.0000 C   0  0
   35.6300  -18.0600    0.0000 C   0  0
   32.0600  -20.2300    0.0000 C   0  0
   30.8000  -18.1300    0.0000 C   0  0
   34.4400  -14.5600    0.0000 C   0  0
   35.6300  -16.6600    0.0000 C   0  0
   30.8000  -16.7300    0.0000 C   0  0
   35.7000  -20.8600    0.0000 C   0  0
   36.8900  -18.7600    0.0000 C   0  0
   30.8700  -20.9300    0.0000 C   0  0
   29.6100  -18.8300    0.0000 C   0  0
   35.6300  -13.8600    0.0000 C   0  0
   36.8200  -15.9600    0.0000 C   0  0
   36.8900  -20.1600    0.0000 C   0  0
   29.6100  -20.2300    0.0000 C   0  0
   36.8200  -14.5600    0.0000 C   0  0
   38.0800  -20.8600    0.0000 O   0  0
   28.4200  -20.9300    0.0000 O   0  0
   39.3400  -20.0900    0.0000 C   0  0
   40.5300  -20.7900    0.0000 C   0  0
   41.7200  -20.0900    0.0000 N   0  0
   42.9800  -20.7900    0.0000 C   0  0
   41.7200  -18.6900    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 15 20  2  0
 17 21  2  0
 19 22  2  0
M  END
> <Source_Id>
C05011
D06551

> <Synonyms>
Hydroxytamoxifen
 4-Hydroxytamoxifen
Afimoxifene (USAN/INN)
 Tamogel (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hydroxytamoxifen

> <Canonical_Smiles>
CC\C(=C(/c1ccc(O)cc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3

> <MMDid>
3245

> <Molecular_Formula>
C26H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.219829

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.2621   -0.3448    0.0000 C   0  0  1  0  0  0
   -0.3586    0.0724    0.0000 C   0  0
    0.9586   -0.0966    0.0000 C   0  0
    0.2517   -1.2034    0.0000 N   0  0
   -1.0586   -0.1793    0.0000 C   0  0
    1.5690   -0.5276    0.0000 O   0  0
    0.9586    0.6414    0.0000 O   0  0
   -1.5276    0.4034    0.0000 C   0  0
    2.4724   -0.1552    0.0000 C   0  0
   -2.2586    0.2759    0.0000 O   0  0
   -1.2690    1.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C05016

> <Synonyms>
L-Glutamate methylester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Glutamate methylester

> <Canonical_Smiles>
COC(=O)[C@@H](N)CCC(=O)O

> <MMDid>
3246

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.3586    0.0276    0.0000 C   0  0  2  0  0  0
   -0.3379   -0.3759    0.0000 C   0  0  2  0  0  0
    0.3586    0.8276    0.0000 C   0  0  1  0  0  0
    0.9724   -0.5759    0.0000 N   0  0
   -1.0241    0.0276    0.0000 C   0  0  2  0  0  0
   -0.3345   -1.1724    0.0000 O   0  0
   -0.3379    1.2310    0.0000 O   0  0
    1.0552    1.2310    0.0000 O   0  0
    1.7621   -1.0103    0.0000 C   0  0
   -1.0241    0.8276    0.0000 C   0  0  2  0  0  0
   -1.7138   -0.3759    0.0000 O   0  0
    2.5345   -0.6103    0.0000 C   0  0
    1.7690   -1.9862    0.0000 O   0  0
   -1.7138    1.2310    0.0000 C   0  0
   -2.3241    0.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C05021
HMDB00853

> <Synonyms>
N-Acetyl-beta-D-galactosamine
N-Acetyl-b-D-galactosamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-beta-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O

> <MMDid>
3247

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.1793    0.4483    0.0000 C   0  0
    0.1793   -0.3069    0.0000 C   0  0
   -0.4793    0.8241    0.0000 C   0  0
    1.4931    0.4483    0.0000 N   0  0
   -0.4793   -0.6931    0.0000 N   0  0
    0.8345   -0.6897    0.0000 N   0  0
   -1.1276    0.4483    0.0000 N   0  0
   -0.4793    1.5759    0.0000 N   0  0
    1.4931   -0.3069    0.0000 C   0  0
   -1.1276   -0.3069    0.0000 C   0  0
   -0.4793   -1.4414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C05026

> <Synonyms>
N3-Metyladenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N3-Metyladenine

> <Canonical_Smiles>
CN1C=NC(N)c2nc[nH]c12

> <MMDid>
3248

> <Molecular_Formula>
C6H9N5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.085795

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.8452  -17.3412    0.0000 C   0  0  2  0  0  0
   26.8512  -15.9656    0.0000 C   0  0  1  0  0  0
   25.6547  -18.0321    0.0000 C   0  0  1  0  0  0
   29.2262  -17.3473    0.0000 C   0  0
   28.0417  -15.2747    0.0000 C   0  0  1  0  0  0
   25.6484  -15.2810    0.0000 C   0  0
   26.8019  -14.4420    0.0000 C   0  0
   24.4702  -17.3536    0.0000 C   0  0  2  0  0  0
   25.5970  -19.4015    0.0000 C   0  0
   29.2324  -15.9718    0.0000 C   0  0
   29.1954  -14.5962    0.0000 C   0  0
   28.0357  -13.5161    0.0000 O   0  0
   24.5279  -15.9779    0.0000 C   0  0
   23.2921  -18.0384    0.0000 C   0  0  2  0  0  0
   24.4826  -20.0800    0.0000 C   0  0
   30.3488  -13.9116    0.0000 C   0  0
   23.2921  -19.3954    0.0000 C   0  0
   22.1200  -17.3720    0.0000 C   0  0
   22.1200  -20.0800    0.0000 C   0  0
   20.9542  -18.0384    0.0000 C   0  0
   20.9542  -19.3954    0.0000 C   0  0
   19.7884  -20.0616    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  6
  5 12  1  1
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  3  0
 14 17  1  0
 14 18  1  6
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
  5 10  1  0
  8 13  1  1
 15 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C05028
LMST02030097
DB00717

> <Synonyms>
Norethindrone
 19-Norethisterone
 19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one
LMST02030097
Norethindrone

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Norethindrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
3249

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    1.5517    0.2414    0.0000 N   0  0
    0.2414    0.2414    0.0000 C   0  0
    1.1310   -1.1862    0.0000 C   0  0  2  0  0  0
    1.5517    1.0000    0.0000 C   0  0
    0.2414    1.0000    0.0000 C   0  0
   -0.4172   -0.1414    0.0000 N   0  0
    0.5138   -0.7379    0.0000 O   0  0
    0.9138   -1.8897    0.0000 C   0  0
    0.8966    1.3828    0.0000 N   0  0
   -0.4172    1.3759    0.0000 C   0  0
   -1.0655    0.2414    0.0000 C   0  0
   -0.0828   -1.1724    0.0000 C   0  0  1  0  0  0
    0.1517   -1.8897    0.0000 C   0  0  1  0  0  0
   -1.0655    1.0000    0.0000 N   0  0
   -0.4207    2.1276    0.0000 O   0  0
   -1.7172   -0.1276    0.0000 N   0  0
   -0.6172   -0.6414    0.0000 C   0  0
   -0.2793   -2.5000    0.0000 O   0  0
    0.2276    2.5035    0.0000 C   0  0
   -1.3414   -0.8345    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  1
 13 18  1  6
 15 19  1  0
 17 20  1  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C05031

> <Synonyms>
O6-Methyl-2'-deoxyguanosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O6-Methyl-2'-deoxyguanosine

> <Canonical_Smiles>
COc1nc(N)nc2c1ncn2[C@H]3C[C@H](O)[C@@H](CO)O3

> <MMDid>
3250

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -1.1241    0.1759    0.0000 P   0  0
   -0.3759    0.1759    0.0000 C   0  0
   -1.8759    0.1759    0.0000 C   0  0
   -1.1241   -0.5724    0.0000 O   0  0
   -1.1241    0.9276    0.0000 O   0  0
    0.0000   -0.4724    0.0000 C   0  0
    0.7517   -0.4724    0.0000 C   0  0
    1.1241    0.1759    0.0000 C   0  0
    1.1241   -1.1207    0.0000 N   0  0
    1.8759    0.1759    0.0000 O   0  0
    0.7483    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C05042
DB02663

> <Synonyms>
Phosphinothricin
 2-Amino-4-(hydroxymethylphosphinyl)butanoic acid
2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphinothricin

> <Canonical_Smiles>
CP(=O)(O)CCC(N)C(=O)O

> <MMDid>
3251

> <Molecular_Formula>
C5H12NO4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.050396

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.2241   -0.0034    0.0000 C   0  0
   -0.2241   -0.7517    0.0000 C   0  0
   -0.2241    0.7483    0.0000 C   0  0
    0.4793    0.0103    0.0000 O   0  0
   -0.2241   -1.5035    0.0000 C   0  0
    0.5621   -0.7414    0.0000 O   0  0
   -0.2241    1.4966    0.0000 C   0  0
    0.5241    0.7483    0.0000 O   0  0
   -0.8724   -1.8759    0.0000 O   0  0
    0.4241    1.8724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C05052
D-XYLULOSE
L-RIBULOSE
L-XYLULOSE
RIBULOSE
DB03947

> <Synonyms>
Ribulose
D-xylulose
L-ribulose
L-xylulose
D-ribulose
D-Xylulose

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Ribulose

> <Canonical_Smiles>
OCC(O)C(O)C(=O)CO

> <MMDid>
3252

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.4931    0.2862    0.0000 C   0  0
    0.4931   -0.4724    0.0000 C   0  0
   -0.1655    0.6621    0.0000 C   0  0
   -0.1655   -0.8552    0.0000 C   0  0
    1.1414   -0.8448    0.0000 N   0  0
   -0.8138    0.2862    0.0000 C   0  0
   -0.1690    1.4103    0.0000 O   0  0
   -0.8138   -0.4724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C05058

> <Synonyms>
m-Aminophenol
 3-Aminophenol
 3-Hydroxyaniline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Aminophenol

> <Canonical_Smiles>
Nc1cccc(O)c1

> <MMDid>
3253

> <Molecular_Formula>
C6H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.052764

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   27.5840  -25.0209    0.0000 C   0  0
   26.3632  -24.3244    0.0000 C   0  0
   27.5840  -26.4273    0.0000 C   0  0
   28.7857  -24.3179    0.0000 O   0  5
   25.1616  -25.0209    0.0000 C   0  0
   26.3632  -22.9310    0.0000 O   0  0
   26.3632  -27.1366    0.0000 C   0  0
   25.1616  -26.4273    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  8  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
C05060

> <Synonyms>
o-Benzosemiquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
o-Benzosemiquinone

> <Canonical_Smiles>
Oc1ccccc1[O-]

> <MMDid>
3254

> <Molecular_Formula>
C6H5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
109.028406

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -2.3517   -0.2034    0.0000 C   0  0
   -1.6414   -0.1931    0.0000 S   0  0
   -2.7138    0.4586    0.0000 C   0  0
   -2.7345   -0.8552    0.0000 C   0  0
   -0.8517   -0.2034    0.0000 N   0  0
   -1.6448   -0.9966    0.0000 O   0  0
   -1.6448    0.6241    0.0000 O   0  0
   -3.4759    0.4621    0.0000 C   0  0
   -2.3310    1.1035    0.0000 Cl  0  0
   -3.4862   -0.8483    0.0000 C   0  0
    0.1414    0.2172    0.0000 C   0  0
   -3.8621   -0.1897    0.0000 C   0  0
    0.9862   -0.1690    0.0000 N   0  0
    0.1379    0.9655    0.0000 O   0  0
    1.7379   -0.1690    0.0000 C   0  0
    2.1138    0.4897    0.0000 N   0  0
    2.1241   -0.8207    0.0000 N   0  0
    2.8759    0.4966    0.0000 C   0  0
    2.8724   -0.8345    0.0000 C   0  0
    3.2483   -0.1586    0.0000 N   0  0
    3.2517    1.1483    0.0000 O   0  0
    3.2483   -1.4828    0.0000 C   0  0
    4.0000    1.1483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 10 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C05071

> <Synonyms>
Chlorsulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorsulfuron

> <Canonical_Smiles>
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1

> <MMDid>
3255

> <Molecular_Formula>
C12H12ClN5O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.02985371

$$$$

  SciTegic01210910582D

 80 88  0  0  1  0            999 V2000
   41.7200  -30.3800    0.0000 C   0  0
   41.7200  -31.7800    0.0000 C   0  0
   42.9100  -32.4800    0.0000 C   0  0
   44.1700  -31.7800    0.0000 C   0  0
   44.1700  -30.3800    0.0000 C   0  0
   42.9100  -29.6800    0.0000 C   0  0
   40.5300  -29.6800    0.0000 O   0  0
   39.2700  -30.3800    0.0000 C   0  0
   39.2700  -31.7800    0.0000 C   0  0
   40.5300  -32.4800    0.0000 C   0  0
   40.5300  -33.8800    0.0000 O   0  0
   38.0800  -29.6800    0.0000 O   0  0
   42.9100  -28.2800    0.0000 C   0  0
   45.3600  -29.6800    0.0000 O   0  0
   38.0800  -32.4800    0.0000 N   0  0
   36.8900  -31.7800    0.0000 C   0  0
   35.7000  -32.4800    0.0000 C   0  0
   36.8900  -30.3800    0.0000 O   0  0
   34.5800  -31.6400    0.0000 C   0  0
   33.3900  -32.4800    0.0000 C   0  0
   33.8100  -33.8100    0.0000 C   0  0
   35.2100  -33.8100    0.0000 N   0  0
   34.5800  -30.2400    0.0000 C   0  0
   32.2000  -31.7800    0.0000 C   0  0
   31.0100  -32.4800    0.0000 N   0  0
   29.7500  -31.7800    0.0000 C   0  0
   28.5600  -32.4800    0.0000 C   0  0
   32.2000  -30.3800    0.0000 O   0  0
   29.7500  -30.3800    0.0000 C   0  0
   28.5600  -29.6800    0.0000 O   0  0
   27.3700  -30.3800    0.0000 C   0  0
   27.3700  -31.7800    0.0000 C   0  0
   30.9400  -29.6800    0.0000 O   0  0
   28.5600  -33.8800    0.0000 O   0  0
   26.1100  -29.6800    0.0000 C   0  0
   24.9200  -30.3800    0.0000 C   0  0
   24.9200  -31.7800    0.0000 C   0  0
   26.1100  -32.4800    0.0000 C   0  0
   26.1100  -28.2800    0.0000 C   0  0
   23.7300  -29.6800    0.0000 O   0  0
   23.7300  -27.3000    0.0000 C   0  0  1  0  0  0
   24.9424  -26.6000    0.0000 C   0  0  1  0  0  0
   24.9424  -25.2000    0.0000 C   0  0  1  0  0  0
   23.7300  -24.5000    0.0000 C   0  0  2  0  0  0
   22.5176  -25.2000    0.0000 C   0  0
   22.5176  -26.6000    0.0000 O   0  0
   23.7300  -23.1000    0.0000 O   0  0
   21.3221  -24.5096    0.0000 C   0  0
   21.3051  -25.9000    0.0000 C   0  0
   22.5176  -22.4000    0.0000 C   0  0
   45.3600  -27.2300    0.0000 C   0  0  1  0  0  0
   46.5724  -26.6000    0.0000 O   0  0
   46.5724  -25.2000    0.0000 C   0  0
   45.3600  -24.5000    0.0000 C   0  0  2  0  0  0
   44.1476  -25.2000    0.0000 C   0  0  1  0  0  0
   44.1476  -26.6000    0.0000 C   0  0  2  0  0  0
   47.7679  -24.5096    0.0000 C   0  0
   47.7680  -25.8903    0.0000 C   0  0
   45.3600  -23.1000    0.0000 O   0  0
   46.5724  -22.4000    0.0000 C   0  0
   26.1549  -27.3000    0.0000 O   0  0
   27.7873  -26.6000    0.0000 O   0  0
   27.7873  -25.2000    0.0000 C   0  0
   26.3649  -24.5000    0.0000 O   0  0
   42.7252  -24.5000    0.0000 O   0  0
   41.3027  -25.2000    0.0000 C   0  0
   41.3027  -26.6000    0.0000 O   0  0
   42.9352  -27.3000    0.0000 O   0  0
   29.0018  -24.4988    0.0000 C   0  0
   40.0882  -24.4988    0.0000 C   0  0
   29.0018  -23.0988    0.0000 C   0  0
   40.0882  -23.0988    0.0000 C   0  0
   30.3333  -24.9315    0.0000 N   0  0
   31.1562  -23.7988    0.0000 C   0  0
   30.3333  -22.6662    0.0000 C   0  0
   38.7568  -22.6662    0.0000 C   0  0
   37.9339  -23.7988    0.0000 C   0  0
   38.7568  -24.9314    0.0000 N   0  0
   32.5500  -23.7988    0.0000 C   0  0
   36.5400  -23.7988    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
 10 11  1  0
  8 12  2  0
  6 13  1  0
  5 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 29 33  2  0
 27 34  1  0
 31 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 32 38  2  0
 35 39  1  0
 36 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 46  1  0
 44 47  1  6
 45 48  1  0
 45 49  1  0
 47 50  1  0
 51 14  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 51 56  1  0
 53 57  1  0
 53 58  1  0
 54 59  1  6
 59 60  1  0
 42 61  1  1
 62 63  2  0
 63 64  1  0
 43 64  1  1
 55 65  1  1
 65 66  1  0
 66 67  2  0
 56 68  1  1
 63 69  1  0
 66 70  1  0
 69 71  2  0
 70 72  2  0
 69 73  1  0
 73 74  1  0
 74 75  2  0
 71 75  1  0
 72 76  1  0
 76 77  2  0
 77 78  1  0
 70 78  1  0
 74 79  1  0
 77 80  1  0
M  END
> <Source_Id>
C05073

> <Synonyms>
Coumermycin A1
 Coumermycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumermycin A1

> <Canonical_Smiles>
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5c[nH]c(C(=O)NC6=C(O)c7ccc(O[C@H]8OC(C)(C)[C@@H](OC)[C@H](OC(=O)c9ccc(C)[nH]9)[C@@H]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C

> <MMDid>
3256

> <Molecular_Formula>
C55H59N5O20

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.375345

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.3897   -0.1172    0.0000 C   0  0
    0.2621   -0.4897    0.0000 C   0  0
   -0.3931    0.6517    0.0000 C   0  0
   -1.0517   -0.4931    0.0000 N   0  0
    0.8276   -0.1621    0.0000 N   0  0
    0.2621   -1.1448    0.0000 N   0  0
   -1.0552    1.0310    0.0000 C   0  0
    0.2552    1.0276    0.0000 C   0  0
   -1.7138   -0.1138    0.0000 C   0  0
    1.3931   -0.4897    0.0000 C   0  0
    1.3931   -1.1448    0.0000 C   0  0
   -1.7138    0.6448    0.0000 C   0  0
    0.9034    0.6552    0.0000 O   0  0
    0.2483    1.7793    0.0000 O   0  0
   -2.3724   -0.4966    0.0000 C   0  0
    2.2310   -0.4966    0.0000 C   0  0
    1.7828    0.4655    0.0000 C   0  0
    1.9241   -1.6759    0.0000 O   0  0
   -2.3724    1.0207    0.0000 C   0  0
   -3.0207   -0.1138    0.0000 C   0  0
    2.7655   -1.0621    0.0000 C   0  0
    2.8586    0.0793    0.0000 C   0  0
   -3.0207    0.6448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 15 20  2  0
 16 21  1  0
 16 22  1  0
 19 23  2  0
  9 12  2  0
 10 11  1  0
 20 23  1  0
M  END
> <Source_Id>
C05076

> <Synonyms>
Imazaquin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imazaquin

> <Canonical_Smiles>
CC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O

> <MMDid>
3257

> <Molecular_Formula>
C17H17N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.126992

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   21.5285  -16.5510    0.0000 C   0  0
   21.5285  -15.1505    0.0000 C   0  0
   22.7563  -17.2608    0.0000 N   0  0
   20.3072  -17.2671    0.0000 N   0  0
   22.7436  -14.4343    0.0000 C   0  0
   20.3072  -14.4536    0.0000 C   0  0
   23.9373  -16.5575    0.0000 C   0  0
   22.7499  -18.6483    0.0000 C   0  0
   19.0986  -16.5510    0.0000 C   0  0
   23.9713  -15.1376    0.0000 C   0  0
   22.7370  -13.0403    0.0000 O   0  0
   19.0986  -15.1505    0.0000 C   0  0
   21.5478  -19.3454    0.0000 C   0  0
   17.8901  -17.2416    0.0000 C   0  0
   25.1734  -14.4407    0.0000 C   0  0
   26.3821  -15.1313    0.0000 O   0  0
   25.2306  -13.0468    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C05079
D00183
DB00779

> <Synonyms>
Nalidixic acid
Nalidixic acid (JP15/USP/INN)
 NA
 NegGram (TN)
Nalidixic Acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Nalidixic acid

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12

> <MMDid>
3258

> <Molecular_Formula>
C12H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.084793

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
   24.9654  -13.9379    0.0000 C   0  0
   24.9654  -15.3326    0.0000 C   0  0
   23.7608  -13.2468    0.0000 C   0  0
   26.1763  -13.2278    0.0000 O   0  0
   26.1827  -16.0300    0.0000 C   0  0
   23.7608  -16.0363    0.0000 C   0  0
   22.5626  -13.9379    0.0000 C   0  0
   23.7545  -11.8710    0.0000 C   0  0
   27.4636  -13.9252    0.0000 C   0  0
   27.4063  -15.3389    0.0000 C   0  0
   26.1827  -17.4121    0.0000 O   0  0
   22.5626  -15.3326    0.0000 C   0  0
   21.3706  -13.2532    0.0000 O   0  0
   28.5855  -13.2341    0.0000 O   0  0
   29.0167  -15.9412    0.0000 N   0  0
   20.1789  -13.9441    0.0000 C   0  0  1  0  0  0
   30.2149  -15.2503    0.0000 C   0  0
   20.1789  -15.3389    0.0000 C   0  0  1  0  0  0
   18.9678  -13.2532    0.0000 O   0  0
   31.4068  -15.9412    0.0000 C   0  0
   30.2149  -13.8745    0.0000 O   0  0
   18.9678  -16.0427    0.0000 C   0  0  1  0  0  0
   21.3771  -16.0237    0.0000 O   0  0
   17.7760  -13.9441    0.0000 C   0  0
   31.4131  -17.3232    0.0000 C   0  0
   32.5923  -15.2565    0.0000 C   0  0
   17.7760  -15.3389    0.0000 C   0  0  2  0  0  0
   18.9678  -17.4247    0.0000 O   0  0
   16.9518  -12.5113    0.0000 C   0  0
   16.3495  -14.2231    0.0000 C   0  0
   32.5986  -18.0144    0.0000 C   0  0
   33.7905  -15.9349    0.0000 C   0  0
   16.5777  -16.0237    0.0000 O   0  0
   17.7696  -18.1094    0.0000 C   0  0
   33.7970  -17.3170    0.0000 C   0  0
   32.5986  -19.3964    0.0000 C   0  0
   15.1702  -16.0300    0.0000 C   0  0
   17.7634  -19.4852    0.0000 N   0  0
   16.5777  -17.4185    0.0000 O   0  0
   34.9887  -18.0017    0.0000 O   0  0
   33.7970  -20.0875    0.0000 C   0  0
   33.7970  -21.4633    0.0000 C   0  0
   34.9887  -22.1543    0.0000 C   0  0
   32.5986  -22.1543    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  2  0
 10 15  1  0
 16 13  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 20 25  1  0
 20 26  2  0
 22 27  1  0
 22 28  1  6
 24 29  1  0
 24 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  1
 28 34  1  0
 31 35  1  0
 31 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
  7 12  1  0
  9 10  1  0
 24 27  1  0
 32 35  2  0
M  END
> <Source_Id>
C05080

> <Synonyms>
Novobiocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Novobiocin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C

> <MMDid>
3259

> <Molecular_Formula>
C31H36N2O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.231913

$$$$

  SciTegic01210910582D

 85 85  0  0  0  0            999 V2000
   28.1636  -13.0743    0.0000 C   0  0
   27.0718  -13.7058    0.0000 N   0  0
   29.2552  -13.7058    0.0000 C   0  0
   28.1636  -11.8170    0.0000 C   0  0
   25.9801  -13.0743    0.0000 C   0  0
   27.0718  -14.9631    0.0000 C   0  0
   30.3469  -13.0743    0.0000 N   0  0
   29.2552  -14.9631    0.0000 O   0  0
   29.2552  -11.1853    0.0000 C   0  0
   27.0718  -11.1853    0.0000 O   0  0
   24.8884  -13.7058    0.0000 C   0  0
   25.9801  -11.8170    0.0000 O   0  0
   31.4386  -13.7058    0.0000 C   0  0
   30.3469  -11.8170    0.0000 C   0  0
   23.7969  -13.0743    0.0000 N   0  0
   24.9524  -15.3994    0.0000 C   0  0
   32.5303  -13.0743    0.0000 C   0  0
   31.4386  -14.9631    0.0000 C   0  0
   22.7052  -13.7058    0.0000 C   0  0
   23.7969  -11.8170    0.0000 C   0  0
   23.8607  -16.0311    0.0000 C   0  0
   26.0440  -16.0311    0.0000 C   0  0
   33.6219  -13.7058    0.0000 N   0  0
   32.5303  -11.8170    0.0000 O   0  0
   21.6136  -13.0743    0.0000 C   0  0
   22.7052  -14.9631    0.0000 O   0  0
   33.6219  -14.9631    0.0000 C   0  0
   34.7137  -13.0743    0.0000 C   0  0
   20.5219  -13.7058    0.0000 N   0  0
   21.6136  -11.8170    0.0000 C   0  0
   34.7137  -15.5949    0.0000 C   0  0
   20.5219  -17.2432    0.0000 C   0  0
   19.2584  -13.7058    0.0000 C   0  0
   20.5219  -11.1853    0.0000 C   0  0
   34.7075  -17.3553    0.0000 N   0  0
   35.8054  -14.9631    0.0000 O   0  0
   19.4302  -19.0650    0.0000 C   0  0
   20.5219   -9.9220    0.0000 C   0  0
   19.4302  -11.8170    0.0000 C   0  0
   34.7137  -20.3222    0.0000 C   0  0
   35.9525  -17.3577    0.0000 C   0  0
   19.4302  -20.3222    0.0000 N   0  0
   18.3385  -18.4332    0.0000 C   0  0
   33.6219  -20.9540    0.0000 C   0  0
   35.8054  -20.9540    0.0000 C   0  0
   20.5219  -20.9540    0.0000 C   0  0
   18.3385  -20.9540    0.0000 C   0  0
   17.2468  -19.0650    0.0000 C   0  0
   32.5303  -20.3222    0.0000 N   0  0
   33.6219  -22.2113    0.0000 O   0  0
   36.8971  -20.3222    0.0000 C   0  0
   21.6136  -20.3222    0.0000 C   0  0
   20.5219  -22.2113    0.0000 O   0  0
   16.1552  -18.4332    0.0000 C   0  0
   31.4386  -20.9540    0.0000 C   0  0
   37.9888  -20.9540    0.0000 C   0  0
   36.8971  -19.0650    0.0000 C   0  0
   22.7052  -20.9540    0.0000 N   0  0
   21.6136  -19.1350    0.0000 C   0  0
   30.3469  -20.3222    0.0000 C   0  0
   31.4631  -22.5913    0.0000 C   0  0
   23.7969  -20.3222    0.0000 C   0  0
   29.2552  -20.9540    0.0000 N   0  0
   30.3469  -19.0650    0.0000 O   0  0
   30.2978  -23.5543    0.0000 C   0  0
   32.5731  -23.4562    0.0000 C   0  0
   24.8884  -20.9540    0.0000 C   0  0
   23.7969  -19.0650    0.0000 O   0  0
   28.1636  -20.3222    0.0000 C   0  0
   29.2552  -22.2113    0.0000 C   0  0
   25.9801  -20.3222    0.0000 N   0  0
   24.8884  -22.2113    0.0000 C   0  0
   27.0718  -20.9540    0.0000 C   0  0
   28.1636  -17.9639    0.0000 C   0  0
   27.0718  -22.2113    0.0000 O   0  0
   29.2552  -17.3321    0.0000 C   0  0
   29.2492  -16.0688    0.0000 C   0  0
   30.3469  -17.9578    0.0000 C   0  0
   32.6521  -15.6629    0.0000 C   0  0
   17.2463  -20.4398    0.0000 C   0  0
   21.7154  -17.9320    0.0000 O   0  0
   29.2552   -9.8000    0.0000 C   0  0
   30.4713   -9.0980    0.0000 C   0  0
   31.6685   -9.7894    0.0000 C   0  0
   32.8550   -9.1044    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  2  0
 19 25  1  0
 19 26  2  0
 23 27  1  0
 23 28  1  0
 25 29  1  0
 25 30  1  0
 27 31  1  0
 29 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  2  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  1  0
 37 42  1  0
 37 43  1  0
 40 44  1  0
 40 45  1  0
 42 46  1  0
 42 47  1  0
 43 48  1  0
 44 49  1  0
 44 50  2  0
 45 51  1  0
 46 52  1  0
 46 53  2  0
 48 54  1  0
 49 55  1  0
 51 56  1  0
 51 57  1  0
 52 58  1  0
 52 59  1  0
 55 60  1  0
 55 61  1  0
 58 62  1  0
 60 63  1  0
 60 64  2  0
 61 65  1  0
 61 66  1  0
 62 67  1  0
 62 68  2  0
 63 69  1  0
 63 70  1  0
 67 71  1  0
 67 72  1  0
 69 73  1  0
 69 74  1  0
 73 75  2  0
 74 76  1  0
 76 77  1  0
 76 78  1  0
 71 73  1  0
 18 79  1  0
 48 80  1  0
 32 81  2  0
 37 32  1  0
  9 82  1  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
M  END
> <Source_Id>
C05086
LMPK14000003

> <Synonyms>
Cyclosporin A
 Ciclosporin
 Cyclosporine
LMPK14000003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cyclosporin A

> <Canonical_Smiles>
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <MMDid>
3260

> <Molecular_Formula>
C62H111N11O12

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1201.841369

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.5828   -0.2621    0.0000 C   0  0
   -0.0655    0.1138    0.0000 C   0  0
    1.2345    0.1138    0.0000 C   0  0
    0.5828   -1.0138    0.0000 C   0  0
   -0.7138   -0.2621    0.0000 N   0  0
    1.8828   -0.2621    0.0000 O   0  0
    1.2345    0.8621    0.0000 O   0  0
   -1.3655    0.1138    0.0000 C   0  0
   -1.3621    0.8621    0.0000 N   0  0
   -2.0138   -0.2655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05100
HMDB02031

> <Synonyms>
3-Ureidoisobutyrate
Ureidoisobutyric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Ureidoisobutyrate

> <Canonical_Smiles>
CC(CNC(=O)N)C(=O)O

> <MMDid>
3261

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   20.9790  -16.8506    0.0000 C   0  0
   19.7795  -16.1571    0.0000 C   0  0
   22.1846  -16.1446    0.0000 C   0  0
   20.9915  -18.2374    0.0000 C   0  0
   18.5864  -16.8568    0.0000 C   0  0  2  0  0  0
   19.7670  -14.7704    0.0000 C   0  0
   22.1910  -14.7579    0.0000 C   0  0  2  0  0  0
   24.5961  -16.1571    0.0000 C   0  0
   19.7859  -18.9246    0.0000 C   0  0
   18.5864  -18.2311    0.0000 C   0  0  1  0  0  0
   17.3994  -16.1760    0.0000 C   0  0
   18.5802  -15.5575    0.0000 C   0  0
   20.9729  -14.0644    0.0000 C   0  0
   23.3966  -14.0582    0.0000 C   0  0
   22.1846  -13.3961    0.0000 C   0  0
   24.5961  -14.7640    0.0000 C   0  0
   17.3994  -18.9246    0.0000 C   0  0
   16.2188  -16.8568    0.0000 C   0  0
   23.4028  -12.7026    0.0000 C   0  0  1  0  0  0
   16.2188  -18.2311    0.0000 C   0  0  2  0  0  0
   24.5773  -12.0279    0.0000 C   0  0
   22.2285  -12.0154    0.0000 C   0  0
   15.0382  -18.9059    0.0000 O   0  0
   25.7517  -12.7089    0.0000 C   0  0
   26.9324  -12.0341    0.0000 C   0  0
   28.1068  -12.7151    0.0000 C   0  0
   29.2875  -12.0404    0.0000 C   0  0
   28.1005  -14.0769    0.0000 C   0  0
   17.3984  -20.2996    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
  7 13  1  0
 10  9  1  1
 14 16  1  0
 18 20  1  0
 17 29  1  0
M  END
> <Source_Id>
C05103

> <Synonyms>
4alpha-Methylzymosterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-Methylzymosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)[C@@H]4CC3

> <MMDid>
3262

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    0.3069   -0.3586    0.0000 C   0  0  1  0  0  0
   -0.2966   -0.7276    0.0000 C   0  0
    0.3207    0.3517    0.0000 C   0  0  1  0  0  0
    1.5655   -0.3724    0.0000 C   0  0
   -0.9276   -0.3724    0.0000 C   0  0  1  0  0  0
   -0.2931   -1.4517    0.0000 C   0  0
    0.9448    0.7207    0.0000 C   0  0  2  0  0  0
   -0.3069    0.7103    0.0000 C   0  0
    0.2172    1.2621    0.0000 C   0  0
    1.5759    0.3586    0.0000 C   0  0
   -1.5448   -0.7345    0.0000 C   0  0  2  0  0  0
   -0.9310    0.3483    0.0000 C   0  0
   -0.9207   -1.8207    0.0000 C   0  0
    0.9414    1.4690    0.0000 C   0  0  1  0  0  0
   -1.5414   -1.4552    0.0000 C   0  0
   -2.1759   -0.3793    0.0000 C   0  0
   -1.5828    0.1552    0.0000 C   0  0
    1.5897    1.8483    0.0000 C   0  0
    0.0414    1.8931    0.0000 C   0  0
   -2.1655   -1.8276    0.0000 C   0  0
   -2.7793   -0.7172    0.0000 C   0  0
    2.2414    1.4759    0.0000 C   0  0
   -2.7759   -1.4448    0.0000 C   0  0  2  0  0  0
    2.2276    0.7207    0.0000 C   0  0
   -3.4448   -1.8379    0.0000 O   0  0
    2.9897    0.7276    0.0000 C   0  0
    3.3690    0.0793    0.0000 C   0  0
    3.3655    1.3793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C05104

> <Synonyms>
delta7,24-Cholestadien-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta7,24-Cholestadien-3beta-ol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3263

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    0.2241   -0.4759    0.0000 C   0  0  1  0  0  0
   -0.4414   -0.8655    0.0000 C   0  0
    0.2241    0.2897    0.0000 C   0  0  1  0  0  0
    1.5517   -0.4828    0.0000 C   0  0
   -1.1069   -0.4862    0.0000 C   0  0  1  0  0  0
   -0.4379   -1.6310    0.0000 C   0  0
    0.8931    0.6759    0.0000 C   0  0  2  0  0  0
   -0.4483    0.6724    0.0000 C   0  0
    0.2207    1.0414    0.0000 C   0  0
    1.5552    0.2862    0.0000 C   0  0
   -1.7621   -0.8690    0.0000 C   0  0  2  0  0  0
   -1.1138    0.2828    0.0000 C   0  0
   -1.1000   -2.0103    0.0000 C   0  0
    0.8931    1.4241    0.0000 C   0  0  1  0  0  0
   -1.7621   -1.6276    0.0000 C   0  0
   -2.4207   -0.4966    0.0000 C   0  0
   -1.7690   -0.1207    0.0000 C   0  0
    1.7310    1.8172    0.0000 C   0  0
    0.2414    1.8000    0.0000 C   0  0
   -2.4207   -2.0103    0.0000 C   0  0
   -3.0690   -0.8690    0.0000 C   0  0
    2.3828    1.4483    0.0000 C   0  0
   -3.0690   -1.6276    0.0000 C   0  0  2  0  0  0
    3.0276    1.8276    0.0000 C   0  0
   -3.7207   -2.0000    0.0000 O   0  0
    3.6828    1.4586    0.0000 C   0  0
    4.3276    1.8379    0.0000 C   0  0
    3.6862    0.7103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C05107
HMDB03896
LMST01010121
CE2321
M_ddsmsterol_r

> <Synonyms>
7-Dehydrodesmosterol
7-Dehydrodesmosterol
LMST01010121
cholesta-5,7,24-trien-3beta-ol
7-Dehydrodesmosterol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7-Dehydrodesmosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3264

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   -0.8552   -0.2966    0.0000 C   0  0
   -0.2241   -0.6552    0.0000 C   0  0
   -1.4724   -0.6586    0.0000 C   0  0  2  0  0  0
   -0.8621    0.4207    0.0000 C   0  0
    0.3793   -0.2759    0.0000 C   0  0
   -0.2241   -1.3759    0.0000 C   0  0
   -1.4862   -1.3517    0.0000 C   0  0  1  0  0  0
   -2.1034   -0.3034    0.0000 C   0  0
   -1.5276    0.2862    0.0000 C   0  0
   -0.2310    0.7862    0.0000 C   0  0
    0.3897    0.4276    0.0000 C   0  0  2  0  0  0
    1.6379   -0.2759    0.0000 C   0  0
   -0.8483   -1.7414    0.0000 C   0  0
   -2.0966   -1.7483    0.0000 C   0  0
   -2.7276   -0.6655    0.0000 C   0  0
    1.0172    0.7966    0.0000 C   0  0  2  0  0  0
    0.3414    1.1690    0.0000 C   0  0
    1.6448    0.4345    0.0000 C   0  0
   -2.7241   -1.3897    0.0000 C   0  0  2  0  0  0
   -2.6379   -2.5655    0.0000 C   0  0
   -1.8000   -2.4448    0.0000 C   0  0
    1.0138    1.5483    0.0000 C   0  0  1  0  0  0
   -3.3724   -1.7690    0.0000 O   0  0
    1.6586    1.9276    0.0000 C   0  0
    0.3621    1.9207    0.0000 C   0  0
    2.3103    1.5552    0.0000 C   0  0
    2.9586    1.9310    0.0000 C   0  0
    3.6103    1.5586    0.0000 C   0  0
    4.2586    1.9379    0.0000 C   0  0
    3.6138    0.8103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  1  0
 19 23  1  1
 22 24  1  0
 22 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
  7 13  1  1
 10 11  1  0
 15 19  1  0
 16 18  1  1
M  END
> <Source_Id>
C05108
LMST01010117

> <Synonyms>
14-Demethyllanosterol
 4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol
 4,4-Dimethyl-8,24-cholestadienol
LMST01010117

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
14-Demethyllanosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
3265

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   -0.2379   -0.6241    0.0000 C   0  0
    0.3621   -0.2448    0.0000 C   0  0  1  0  0  0
   -0.8724   -0.2655    0.0000 C   0  0
   -0.2379   -1.3448    0.0000 C   0  0
    0.3759    0.4586    0.0000 C   0  0  1  0  0  0
    1.6241   -0.2483    0.0000 C   0  0
    0.4172   -0.9310    0.0000 C   0  0
   -1.4897   -0.6276    0.0000 C   0  0  2  0  0  0
   -0.8759    0.4517    0.0000 C   0  0
   -0.8621   -1.7103    0.0000 C   0  0
    1.0000    0.8276    0.0000 C   0  0  2  0  0  0
   -0.2448    0.8172    0.0000 C   0  0
    0.3276    1.2000    0.0000 C   0  0
    1.6310    0.4655    0.0000 C   0  0
   -1.5000   -1.3241    0.0000 C   0  0  1  0  0  0
   -2.1172   -0.2724    0.0000 C   0  0
   -1.5448    0.3138    0.0000 C   0  0
    0.9966    1.5793    0.0000 C   0  0  1  0  0  0
   -2.1103   -1.7207    0.0000 C   0  0
   -2.7276   -0.6000    0.0000 C   0  0
    1.6448    1.9552    0.0000 C   0  0
    0.3483    1.9483    0.0000 C   0  0
   -2.7379   -1.3586    0.0000 C   0  0  2  0  0  0
   -2.6517   -2.5345    0.0000 C   0  0
   -1.8138   -2.4138    0.0000 C   0  0
    2.2966    1.5828    0.0000 C   0  0
   -3.3862   -1.7379    0.0000 O   0  0
    2.9448    1.9621    0.0000 C   0  0
    3.5966    1.5897    0.0000 C   0  0
    4.2448    1.9690    0.0000 C   0  0
    3.6000    0.8414    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 11 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  1  0
 19 24  1  0
 19 25  1  0
 21 26  1  0
 23 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  9 12  1  0
 15 10  1  1
 11 14  1  1
 20 23  1  0
M  END
> <Source_Id>
C05109
HMDB06839
LMST01010087

> <Synonyms>
24,25-Dihydrolanosterol
24,25-Dihydrolanosterol
LMST01010087

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
24,25-Dihydrolanosterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
3266

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   -0.2241   -0.6379    0.0000 C   0  0
   -0.8552   -0.2828    0.0000 C   0  0
    0.3793   -0.2655    0.0000 C   0  0  1  0  0  0
   -0.2207   -1.3621    0.0000 C   0  0
   -1.4724   -0.6448    0.0000 C   0  0  2  0  0  0
   -0.8586    0.4379    0.0000 C   0  0
    0.3931    0.4414    0.0000 C   0  0  2  0  0  0
    1.6414   -0.2793    0.0000 C   0  0
   -0.8448   -1.7276    0.0000 C   0  0
   -1.4655   -1.3655    0.0000 C   0  0
   -2.1000   -0.2897    0.0000 C   0  0
   -1.5103    0.2448    0.0000 C   0  0
   -0.2310    0.8000    0.0000 C   0  0
    1.0172    0.8103    0.0000 C   0  0  2  0  0  0
    0.2897    1.3517    0.0000 C   0  0
    1.6483    0.4483    0.0000 C   0  0
   -2.0931   -1.7345    0.0000 C   0  0  1  0  0  0
   -2.7069   -0.6276    0.0000 C   0  0
    1.0138    1.5621    0.0000 C   0  0  1  0  0  0
   -2.7069   -1.4138    0.0000 C   0  0  2  0  0  0
   -2.0724   -2.4862    0.0000 C   0  0
    1.6621    1.9379    0.0000 C   0  0
    0.1138    1.9828    0.0000 C   0  0
   -3.3690   -1.7483    0.0000 O   0  0
    2.3138    1.5690    0.0000 C   0  0
    2.3000    0.8138    0.0000 C   0  0
    3.0655    0.8207    0.0000 C   0  0
    3.4414    0.1724    0.0000 C   0  0
    3.4379    1.4690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  6
 19 22  1  0
 19 23  1  6
 20 24  1  1
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  1
 18 20  1  0
M  END
> <Source_Id>
C05110

> <Synonyms>
4alpha-Methylcholesta-8-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-Methylcholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)C4CC3

> <MMDid>
3267

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   -0.2586   -0.6966    0.0000 C   0  0
   -0.9586   -0.2862    0.0000 C   0  0
    0.4345   -0.2966    0.0000 C   0  0
   -0.2586   -1.5035    0.0000 C   0  0
   -1.6621   -0.6897    0.0000 C   0  0  2  0  0  0
   -0.9517    0.5172    0.0000 C   0  0
    0.4448    0.5103    0.0000 C   0  0  2  0  0  0
    1.8310   -0.3138    0.0000 C   0  0
   -0.9655   -1.9035    0.0000 C   0  0
   -1.6655   -1.4966    0.0000 C   0  0
   -2.3552   -0.2828    0.0000 C   0  0
   -1.6690    0.1207    0.0000 C   0  0
   -0.2483    0.9207    0.0000 C   0  0
    1.1483    0.9034    0.0000 C   0  0
    0.4414    1.3207    0.0000 C   0  0
    1.8379    0.4931    0.0000 C   0  0
   -2.3552   -1.9000    0.0000 C   0  0  1  0  0  0
   -3.0586   -0.6897    0.0000 C   0  0
    1.1379    1.7276    0.0000 C   0  0
   -3.0586   -1.4966    0.0000 C   0  0  2  0  0  0
   -2.3655   -2.7103    0.0000 C   0  0
    1.8517    2.1241    0.0000 C   0  0
    0.4517    2.1207    0.0000 C   0  0
   -3.7586   -1.9000    0.0000 O   0  0
    2.5586    1.7276    0.0000 C   0  0
    2.5517    0.9207    0.0000 C   0  0
    3.3621    0.9207    0.0000 C   0  0
    3.7621    1.6207    0.0000 C   0  0
    3.7690    0.2207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  6
 19 22  1  0
 19 23  1  0
 20 24  1  1
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C05111

> <Synonyms>
Methostenol
 4alpha-Methyl-5alpha-cholesta-7-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methostenol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3268

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
   -1.5690    0.7276    0.0000 C   0  0
   -1.9793    0.0034    0.0000 C   0  0
   -0.7276    0.7276    0.0000 N   0  0
   -1.9793    1.4586    0.0000 C   0  0
   -1.5690   -0.7241    0.0000 C   0  0
   -0.7276    1.5621    0.0000 C   0  0
   -1.4483    1.9862    0.0000 C   0  0
   -0.7310   -0.7241    0.0000 N   0  0
   -1.9793   -1.4448    0.0000 C   0  0
   -0.0034    1.9862    0.0000 C   0  0
   -0.7310   -1.5690    0.0000 C   0  0
   -1.4517   -1.9828    0.0000 C   0  0
    0.7310    1.5621    0.0000 C   0  0
   -0.0103   -1.9897    0.0000 C   0  0
    0.7310    0.7241    0.0000 N   0  0
    1.4552    1.9897    0.0000 C   0  0
    0.7241   -1.5690    0.0000 C   0  0
    1.5724    0.7241    0.0000 C   0  0
    1.9931    1.4483    0.0000 C   0  0
    0.7241   -0.7241    0.0000 N   0  0
    1.4517   -1.9828    0.0000 C   0  0
    1.9828    0.0034    0.0000 C   0  0
    1.5690   -0.7345    0.0000 C   0  0
    1.9828   -1.4552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  9 12  2  0
 10 13  2  0
 11 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  2  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  2  0
  6  7  2  0
 11 12  1  0
 18 19  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source_Id>
C05113
PORPHYRIN-RING

> <Synonyms>
Porphyrin
porphyrin-ring

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Porphyrin

> <Canonical_Smiles>
C1=Cc2cc3ccc(cc4ccc(cc5C=Cc(cc1n2)[nH]5)n4)[nH]3

> <MMDid>
3269

> <Molecular_Formula>
C20H14N4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.121846

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.7310    2.7552    0.0000 N   0  0
    0.4207    1.4517    0.0000 C   0  0  2  0  0  0
   -0.5793    2.7552    0.0000 C   0  0
    0.7310    3.5138    0.0000 C   0  0
   -0.2000    1.9000    0.0000 O   0  0
    0.1931    0.7483    0.0000 C   0  0  1  0  0  0
   -0.5793    3.5138    0.0000 C   0  0
   -1.2379    2.3724    0.0000 N   0  0
    0.0759    3.8966    0.0000 N   0  0
   -0.8103    1.4621    0.0000 C   0  0  1  0  0  0
   -0.5724    0.7483    0.0000 C   0  0  1  0  0  0
    0.6345    0.1414    0.0000 O   0  0
   -1.2379    3.8897    0.0000 C   0  0
   -1.8897    2.7552    0.0000 C   0  0
   -1.5138    1.6828    0.0000 C   0  0
   -0.9586    0.2103    0.0000 O   0  0
   -1.8897    3.5138    0.0000 N   0  0
   -1.2414    4.6379    0.0000 N   0  0
   -2.5379    1.2000    0.0000 O   0  0
   -1.7552    0.2172    0.0000 P   0  0
   -3.7345    1.1862    0.0000 P   0  0
   -1.6965    0.9276    0.0000 O   0  0
   -2.5000    0.2207    0.0000 O   0  0
   -1.7621   -0.5379    0.0000 O   0  0
   -3.7379   -0.4000    0.0000 O   0  0
   -3.7310    1.9448    0.0000 O   0  0
   -4.4897    1.2000    0.0000 O   0  0
   -3.7310   -1.9310    0.0000 P   0  0
   -3.0103   -1.9310    0.0000 O   0  0
   -3.7448   -2.8172    0.0000 O   0  0
   -4.4828   -1.9345    0.0000 O   0  0
   -2.3034   -1.5414    0.0000 C   0  0
   -1.6552   -1.9172    0.0000 C   0  0
   -1.0035   -1.5414    0.0000 C   0  0
   -1.6621   -2.5828    0.0000 C   0  0
   -1.6690   -1.1414    0.0000 C   0  0
   -0.3552   -1.9172    0.0000 C   0  0
   -1.0069   -0.7931    0.0000 O   0  0
    0.2931   -1.5414    0.0000 N   0  0
   -0.3552   -2.6655    0.0000 O   0  0
    0.9448   -1.9172    0.0000 C   0  0
    1.5931   -1.5414    0.0000 C   0  0
    2.2414   -1.9172    0.0000 C   0  0
    2.8931   -1.5414    0.0000 N   0  0
    2.2414   -2.6655    0.0000 O   0  0
    3.5414   -1.9172    0.0000 C   0  0
    4.1897   -1.5414    0.0000 C   0  0
    4.8379   -1.9207    0.0000 S   0  0
    5.4862   -1.5448    0.0000 C   0  0
    6.1379   -1.9207    0.0000 C   0  0
    5.4483   -0.9724    0.0000 O   0  0
    6.7862   -1.5448    0.0000 C   0  0
    7.4345   -1.9207    0.0000 C   0  0
    6.7862   -0.7931    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05116

> <Synonyms>
3-Hydroxybutanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3270

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.7310    2.7552    0.0000 N   0  0
    0.4207    1.4517    0.0000 C   0  0  2  0  0  0
   -0.5793    2.7552    0.0000 C   0  0
    0.7310    3.5138    0.0000 C   0  0
   -0.2000    1.9000    0.0000 O   0  0
    0.1931    0.7483    0.0000 C   0  0  1  0  0  0
   -0.5793    3.5138    0.0000 C   0  0
   -1.2379    2.3724    0.0000 N   0  0
    0.0759    3.8966    0.0000 N   0  0
   -0.8103    1.4621    0.0000 C   0  0  1  0  0  0
   -0.5724    0.7483    0.0000 C   0  0  1  0  0  0
    0.6345    0.1414    0.0000 O   0  0
   -1.2379    3.8897    0.0000 C   0  0
   -1.8897    2.7552    0.0000 C   0  0
   -1.5138    1.6828    0.0000 C   0  0
   -0.9586    0.2103    0.0000 O   0  0
   -1.8897    3.5138    0.0000 N   0  0
   -1.2414    4.6379    0.0000 N   0  0
   -2.5379    1.2000    0.0000 O   0  0
   -1.7552    0.2172    0.0000 P   0  0
   -3.7345    1.1862    0.0000 P   0  0
   -1.6965    0.9276    0.0000 O   0  0
   -2.5000    0.2207    0.0000 O   0  0
   -1.7621   -0.5379    0.0000 O   0  0
   -3.7379   -0.4000    0.0000 O   0  0
   -3.7310    1.9448    0.0000 O   0  0
   -4.4897    1.2000    0.0000 O   0  0
   -3.7310   -1.9310    0.0000 P   0  0
   -3.0103   -1.9310    0.0000 O   0  0
   -3.7448   -2.8172    0.0000 O   0  0
   -4.4828   -1.9345    0.0000 O   0  0
   -2.3034   -1.5414    0.0000 C   0  0
   -1.6552   -1.9172    0.0000 C   0  0
   -1.0035   -1.5414    0.0000 C   0  0
   -1.6621   -2.5828    0.0000 C   0  0
   -1.6690   -1.1414    0.0000 C   0  0
   -0.3552   -1.9172    0.0000 C   0  0
   -1.0069   -0.7931    0.0000 O   0  0
    0.2931   -1.5414    0.0000 N   0  0
   -0.3552   -2.6655    0.0000 O   0  0
    0.9448   -1.9172    0.0000 C   0  0
    1.5931   -1.5414    0.0000 C   0  0
    2.2414   -1.9172    0.0000 C   0  0
    2.8931   -1.5414    0.0000 N   0  0
    2.2414   -2.6655    0.0000 O   0  0
    3.5414   -1.9172    0.0000 C   0  0
    4.1897   -1.5414    0.0000 C   0  0
    4.8379   -1.9207    0.0000 S   0  0
    5.4862   -1.5448    0.0000 C   0  0
    6.1379   -1.9207    0.0000 C   0  0
    5.4483   -0.9724    0.0000 O   0  0
    6.7862   -1.5448    0.0000 C   0  0
    7.4345   -1.9207    0.0000 C   0  0
    6.7862   -0.7931    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05117

> <Synonyms>
3-Aminobutanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Aminobutanoyl-CoA

> <Canonical_Smiles>
CC(N)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3271

> <Molecular_Formula>
C25H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.167979

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   -0.9034   -0.1862    0.0000 C   0  0
   -1.5517    0.1862    0.0000 S   0  0
   -0.2517    0.1862    0.0000 C   0  0
   -2.2000   -0.1862    0.0000 C   0  0
    0.3966   -0.1862    0.0000 C   0  0
   -2.8517    0.1862    0.0000 C   0  0
   -2.2000   -0.9379    0.0000 O   0  0
    1.0448    0.1862    0.0000 C   0  0
    0.3966   -0.9379    0.0000 S   0  0
   -3.5000   -0.1862    0.0000 C   0  0
   -2.8517    0.9379    0.0000 C   0  0
    1.6965   -0.1862    0.0000 C   0  0
   -4.1483    0.1862    0.0000 C   0  0
    2.3448    0.1862    0.0000 C   0  0
    2.9966   -0.1862    0.0000 C   0  0
    3.6448    0.1862    0.0000 C   0  0
    4.2931   -0.1897    0.0000 N   0  0
    3.6414    0.9379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C05118
HMDB06869

> <Synonyms>
S-(2-Methylbutanoyl)-dihydrolipoamide
S-(2-Methylbutanoyl)-dihydrolipoamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
S-(2-Methylbutanoyl)-dihydrolipoamide

> <Canonical_Smiles>
CCC(C)C(=O)SCCC(S)CCCCC(=O)N

> <MMDid>
3272

> <Molecular_Formula>
C13H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.132671

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   -1.5138    0.2931    0.0000 S   0  0
   -2.1655   -0.0828    0.0000 C   0  0
   -0.8655   -0.0828    0.0000 C   0  0
   -2.8138    0.2931    0.0000 C   0  0
   -2.1655   -0.8345    0.0000 O   0  0
   -0.2172    0.2931    0.0000 C   0  0
   -3.4621   -0.0828    0.0000 C   0  0
    0.4345   -0.0828    0.0000 C   0  0
   -4.1138    0.2931    0.0000 C   0  0
   -3.4621   -0.8345    0.0000 C   0  0
    1.0828    0.2931    0.0000 C   0  0
    0.4345   -0.8345    0.0000 S   0  0
    1.7310   -0.0828    0.0000 C   0  0
    2.3828    0.2931    0.0000 C   0  0
    3.0310   -0.0828    0.0000 C   0  0
    3.6793    0.2931    0.0000 C   0  0
    4.3276   -0.0862    0.0000 N   0  0
    3.6793    1.0414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C05119

> <Synonyms>
S-(3-Methylbutanoyl)-dihydrolipoamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(3-Methylbutanoyl)-dihydrolipoamide

> <Canonical_Smiles>
CC(C)CC(=O)SCCC(S)CCCCC(=O)N

> <MMDid>
3273

> <Molecular_Formula>
C13H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.132671

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   -0.9414   -0.7966    0.0000 C   0  0
   -0.2759   -0.4069    0.0000 C   0  0
   -1.6035   -0.4138    0.0000 C   0  0
   -0.9379   -1.5621    0.0000 C   0  0  1  0  0  0
   -0.2724    0.3621    0.0000 C   0  0
    1.0552   -0.4138    0.0000 C   0  0
   -2.2621   -0.8000    0.0000 C   0  0
   -1.6103    0.3517    0.0000 C   0  0
   -1.6000   -1.9379    0.0000 C   0  0
   -0.2862   -1.9379    0.0000 O   0  0
    0.3931    0.7448    0.0000 C   0  0
   -0.9448    0.7414    0.0000 C   0  0  2  0  0  0
   -0.2966    1.2414    0.0000 C   0  0
    1.0552    0.3552    0.0000 C   0  0
   -2.2621   -1.5586    0.0000 C   0  0  2  0  0  0
   -2.9207   -0.4241    0.0000 C   0  0
   -2.2655   -0.0517    0.0000 C   0  0
    0.3966    1.4931    0.0000 C   0  0
   -1.4828    1.2759    0.0000 O   0  0
   -2.9207   -1.9414    0.0000 C   0  0
   -3.5690   -0.8000    0.0000 C   0  0
    1.0448    1.8690    0.0000 C   0  0
   -0.2517    1.8724    0.0000 C   0  0
   -3.5690   -1.5586    0.0000 C   0  0  1  0  0  0
    1.6931    1.4897    0.0000 C   0  0
   -4.2207   -1.9310    0.0000 O   0  0
    2.3448    1.8621    0.0000 C   0  0
    2.9931    1.4862    0.0000 N   0  0
    2.3483    2.6138    0.0000 O   0  0
    2.9897    0.7345    0.0000 C   0  0
    3.6379    0.3586    0.0000 C   0  0
    3.6345   -0.3931    0.0000 S   0  0
    2.8862   -0.3862    0.0000 O   0  0
    3.6345   -1.1379    0.0000 O   0  0
    4.3862   -0.4000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C05122
HMDB00036

> <Synonyms>
Taurocholate
 Taurocholic acid
 Cholyltaurine
Taurocholic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taurocholate

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
3274

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   24.8635  -17.0431    0.0000 C   0  0
   26.2608  -17.0365    0.0000 S   0  0
   26.2544  -15.6392    0.0000 O   0  0
   27.6581  -17.0365    0.0000 O   0  0
   26.2544  -18.4402    0.0000 O   0  0
   24.1399  -15.8035    0.0000 C   0  0
   22.7500  -15.8102    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  1  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C05123
HMDB03903
CPD-3745

> <Synonyms>
2-Hydroxyethanesulfonate
 2-Hydroxyethanesulfonic acid
 2-Hydroxyethane-1-sulfonic acid
 Isethionic acid
 Isethionate
2-Hydroxyethanesulfonate
isethionate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyethanesulfonate

> <Canonical_Smiles>
OCCS(=O)(=O)O

> <MMDid>
3275

> <Molecular_Formula>
C2H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.998681

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   -1.2034    0.0897    0.0000 N   0  3
   -0.8241    0.8241    0.0000 C   0  0
   -0.6207   -0.4966    0.0000 C   0  0
   -1.9207    0.5000    0.0000 C   0  0
   -0.0103    0.6897    0.0000 S   0  0
   -1.1966    1.5621    0.0000 C   0  0
    0.1138   -0.1241    0.0000 C   0  0
   -0.7552   -1.3138    0.0000 C   0  0
   -2.6345    0.0862    0.0000 C   0  0
   -2.0172    1.6103    0.0000 C   0  0
   -0.7414    2.2517    0.0000 O   0  0
    0.8483   -0.5034    0.0000 C   0  0
   -2.6345   -0.7448    0.0000 C   0  0
   -3.3586    0.4966    0.0000 C   0  0
    1.5414   -0.0552    0.0000 C   0  0
   -3.3586   -1.1690    0.0000 N   0  0
   -1.9207   -1.1586    0.0000 N   0  0
   -4.0690    0.0862    0.0000 N   0  0
    2.2759   -0.4345    0.0000 O   0  0
   -4.0690   -0.7448    0.0000 C   0  0
    2.9690    0.0138    0.0000 P   0  0
   -4.7828   -1.1586    0.0000 C   0  0
    3.7034   -0.3655    0.0000 O   0  0
    3.2207   -0.7724    0.0000 O   0  0
    2.9276    0.8379    0.0000 O   0  0
    4.3966    0.0828    0.0000 P   0  0
    5.1276   -0.2931    0.0000 O   0  0
    4.6483   -0.7034    0.0000 O   0  0
    4.3552    0.9069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  5  7  1  0
 18 20  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C05125
HMDB03904

> <Synonyms>
2-(alpha-Hydroxyethyl)thiamine diphosphate
 2-Hydroxyethyl-ThPP
2-(a-Hydroxyethyl)thiamine diphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-(alpha-Hydroxyethyl)thiamine diphosphate

> <Canonical_Smiles>
CC(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc2cnc(C)nc2N

> <MMDid>
3276

> <Molecular_Formula>
C14H23N4O8P2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
469.071735

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.4828    0.2345    0.0000 C   0  0
    0.5483   -0.5310    0.0000 C   0  0
   -1.6793   -0.2655    0.0000 C   0  0
   -0.3276    1.5172    0.0000 C   0  0
    1.7448   -0.0345    0.0000 C   0  0
   -2.7172    0.4966    0.0000 O   0  0
   -1.8310   -1.5621    0.0000 O   0  0
    2.7828   -0.8034    0.0000 O   0  0
    1.8966    1.2552    0.0000 O   0  0
   -3.9172   -0.0172    0.0000 C   0  0
    3.9862   -0.2862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C05126

> <Synonyms>
Dimethyl citraconate
 Citraconic acid dimethyl ester
 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-
 Citraconate de dimethyle
 Citraconic acid, dimethyl ester
 Dimethyl methylmaleate
 Methylmaleic acid, dimethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethyl citraconate

> <Canonical_Smiles>
COC(=O)\C=C(/C)\C(=O)OC

> <MMDid>
3277

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.2207    0.2414    0.0000 C   0  0
   -1.0759    0.2414    0.0000 C   0  0
    0.2207   -0.5069    0.0000 N   0  0
    0.7517    0.7724    0.0000 C   0  0
   -1.0759   -0.5069    0.0000 N   0  0
   -0.4310   -0.8828    0.0000 C   0  0
    1.4759    0.5793    0.0000 C   0  0
   -2.0931   -1.0517    0.0000 C   0  0
    2.0069    1.1103    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  5  6  1  0
M  END
> <Source_Id>
C05127
HMDB00898

> <Synonyms>
N-Methylhistamine
 1-Methylhistamine
 1-Methyl-4-(2-aminoethyl)imidazole
 Ntau-Methylhistamine
1-Methylhistamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Methylhistamine

> <Canonical_Smiles>
Cn1cnc(CCN)c1

> <MMDid>
3278

> <Molecular_Formula>
C6H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.095297

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0414    0.1103    0.0000 C   0  0
    0.4897    0.6414    0.0000 C   0  0
   -0.0414   -0.6379    0.0000 C   0  0
   -1.3345    0.1103    0.0000 N   0  0
    1.2138    0.4483    0.0000 C   0  0
   -0.6897   -1.0138    0.0000 N   0  0
   -1.3345   -0.6379    0.0000 C   0  0
    1.7414    0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  7  1  0
M  END
> <Source_Id>
C05130

> <Synonyms>
Imidazole-4-acetaldehyde
 Imidazole acetaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imidazole-4-acetaldehyde

> <Canonical_Smiles>
O=CCc1c[nH]cn1

> <MMDid>
3279

> <Molecular_Formula>
C5H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.048013

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    0.6103   -1.0241    0.0000 C   0  0  2  0  0  0
    1.1345    0.0414    0.0000 N   0  0
    0.0000   -0.5862    0.0000 O   0  0
    0.3793   -1.7414    0.0000 C   0  0  1  0  0  0
    0.4897    0.4207    0.0000 C   0  0
    1.7862    0.4207    0.0000 C   0  0
   -0.6034   -1.0241    0.0000 C   0  0  1  0  0  0
   -0.3759   -1.7414    0.0000 C   0  0  1  0  0  0
    0.8207   -2.3483    0.0000 O   0  0
    0.4897    1.1724    0.0000 C   0  0
    1.7862    1.1724    0.0000 N   0  0
   -1.3172   -0.7897    0.0000 C   0  0
   -0.8207   -2.3448    0.0000 O   0  0
    0.0724    1.8897    0.0000 C   0  0
   -1.4690   -0.0552    0.0000 O   0  0
   -0.7276    2.1034    0.0000 C   0  0
   -0.9379    2.9069    0.0000 O   0  0
   -1.3138    1.5207    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  7  8  1  0
 10 11  1  0
M  END
> <Source_Id>
C05131
HMDB02331

> <Synonyms>
(1-Ribosylimidazole)-4-acetate
Imidazoleacetic acid riboside

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1-Ribosylimidazole)-4-acetate

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc(CC(=O)O)c2

> <MMDid>
3280

> <Molecular_Formula>
C10H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.085188

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.5931   -0.1379    0.0000 C   0  0
   -0.0552   -0.5103    0.0000 C   0  0
    0.5897    0.6138    0.0000 C   0  0
    1.8828   -0.1379    0.0000 N   0  0
   -0.7069   -0.1379    0.0000 C   0  0
    1.2345    0.9931    0.0000 N   0  0
    1.8828    0.6138    0.0000 C   0  0
   -1.3552   -0.5103    0.0000 C   0  0
   -0.7069    0.6138    0.0000 O   0  0
   -1.3552   -1.2621    0.0000 O   0  0
   -2.0035   -0.1379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C05132
IMIDAZOLE-LACTATE

> <Synonyms>
2-Hydroxy-3-[4-imidazolyl]-propanoate
imidazole-lactate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-[4-imidazolyl]-propanoate

> <Canonical_Smiles>
OC(Cc1c[nH]cn1)C(=O)O

> <MMDid>
3281

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1310    0.0000    0.0000 C   0  0
   -0.7793   -0.3759    0.0000 C   0  0
   -0.1310    0.7517    0.0000 N   0  0
    0.5207   -0.3759    0.0000 C   0  0
   -1.4241    0.0000    0.0000 N   0  0
   -0.7793   -1.1241    0.0000 O   0  0
   -1.4241    0.7517    0.0000 C   0  0
    1.1690    0.0000    0.0000 C   0  0
    1.8172   -0.3759    0.0000 O   0  0
    1.1655    0.7517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
  5  7  2  0
M  END
> <Source_Id>
C05133

> <Synonyms>
4-Imidazolone-5-acetate
 Imidazolone acetate
 (5-Hydroxyimidazole)-4-acetate
 5-Hydroxy-4-imidazoleacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Imidazolone-5-acetate

> <Canonical_Smiles>
OC(=O)CC1NC=NC1=O

> <MMDid>
3282

> <Molecular_Formula>
C5H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.037843

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.9276   -0.2310    0.0000 C   0  0
    0.2793   -0.6069    0.0000 C   0  0
    0.9241    0.5241    0.0000 C   0  0
    2.2172   -0.2276    0.0000 N   0  0
   -0.3724   -0.2310    0.0000 C   0  0
    1.5690    0.9034    0.0000 N   0  0
    2.2172    0.5241    0.0000 C   0  0
   -1.2828   -0.5690    0.0000 N   0  0
   -1.9448   -0.1517    0.0000 C   0  0
   -1.9414    0.5966    0.0000 C   0  0
   -2.5931   -0.5276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C05135

> <Synonyms>
4-(beta-Acetylaminoethyl)imidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(beta-Acetylaminoethyl)imidazole

> <Canonical_Smiles>
CC(=O)NCCc1c[nH]cn1

> <MMDid>
3283

> <Molecular_Formula>
C7H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.090212

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    2.7517    1.1897    0.0000 C   0  0
    3.4724    0.9621    0.0000 N   0  0
    2.7517    1.9483    0.0000 C   0  0
    2.0931    0.8069    0.0000 N   0  0
    3.0759   -0.1793    0.0000 C   0  0  2  0  0  0
    3.9138    1.5655    0.0000 C   0  0
    3.4724    2.1828    0.0000 N   0  0
    2.0931    2.3241    0.0000 C   0  0
    1.4448    1.1897    0.0000 C   0  0
    2.4552    0.2690    0.0000 O   0  0
    2.8483   -0.8828    0.0000 C   0  0  1  0  0  0
    1.4448    1.9483    0.0000 N   0  0
    2.0897    3.0724    0.0000 O   0  0
    0.7931    0.8172    0.0000 N   0  0
    1.8517   -0.1690    0.0000 C   0  0  1  0  0  0
    2.0966   -0.8828    0.0000 C   0  0  1  0  0  0
    3.2931   -1.4862    0.0000 O   0  0
    1.1379    0.0586    0.0000 C   0  0
    1.6655   -1.4931    0.0000 O   0  0
    0.4862   -0.3103    0.0000 O   0  0
   -0.2655   -0.3103    0.0000 P   0  0
   -1.0138   -0.3103    0.0000 O   0  0
   -0.2483   -1.0862    0.0000 O   0  0
   -0.2621    0.4414    0.0000 O   0  0
   -1.7655   -0.3103    0.0000 P   0  0
   -2.5138   -0.3103    0.0000 O   0  0
   -1.7483   -1.1172    0.0000 O   0  0
   -1.7621    0.4414    0.0000 O   0  0
   -3.1621   -0.6897    0.0000 C   0  0  1  0  0  0
   -3.1621   -1.4483    0.0000 C   0  0  1  0  0  0
   -3.8207   -0.3138    0.0000 O   0  0
   -3.8207   -1.8310    0.0000 C   0  0
   -2.5103   -1.8207    0.0000 O   0  0
   -4.4690   -0.6897    0.0000 C   0  0  1  0  0  0
   -4.4690   -1.4483    0.0000 C   0  0  2  0  0  0
   -5.1172   -0.3138    0.0000 C   0  0
   -5.1207   -1.8207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 32 35  1  0
 34 36  1  1
 35 37  1  1
  6  7  2  0
  9 12  1  0
 15 16  1  0
 34 35  1  0
M  END
> <Source_Id>
C05136

> <Synonyms>
GDP-3,6-dideoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-3,6-dideoxy-D-galactose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@H](O)C[C@H]1O

> <MMDid>
3284

> <Molecular_Formula>
C16H25N5O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.087329

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.2138   -0.6103    0.0000 C   0  0  1  0  0  0
    0.8793   -0.2207    0.0000 C   0  0
   -0.4483   -0.2276    0.0000 C   0  0  1  0  0  0
    0.2207   -1.3759    0.0000 C   0  0
    0.8828    0.5483    0.0000 C   0  0  1  0  0  0
    2.2276   -0.2310    0.0000 C   0  0
   -1.1069   -0.6138    0.0000 C   0  0  2  0  0  0
   -0.4552    0.5414    0.0000 C   0  0
   -0.4414   -1.7517    0.0000 C   0  0
    1.5483    0.9310    0.0000 C   0  0  2  0  0  0
    0.2103    0.9276    0.0000 C   0  0
    0.8069    1.5069    0.0000 C   0  0
    2.2138    0.5414    0.0000 C   0  0
   -1.1069   -1.3724    0.0000 C   0  0
   -1.7621   -0.2379    0.0000 C   0  0
   -1.1724    0.3310    0.0000 C   0  0
    1.5483    1.7035    0.0000 C   0  0
    2.2966    0.9310    0.0000 O   0  0
   -1.7621   -1.7552    0.0000 C   0  0
   -2.4138   -0.6138    0.0000 C   0  0
    0.9000    2.0793    0.0000 C   0  0
    2.1966    2.0793    0.0000 O   0  0
   -2.4138   -1.3724    0.0000 C   0  0  2  0  0  0
   -3.0655   -1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 10 18  1  6
 14 19  1  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 23 24  1  1
  8 11  1  0
  9 14  2  0
 10 13  1  0
 20 23  1  0
M  END
> <Source_Id>
C05138

> <Synonyms>
17alpha-Hydroxypregnenolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Hydroxypregnenolone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3285

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.3345   -0.4034    0.0000 C   0  0  2  0  0  0
   -0.3310   -0.0241    0.0000 C   0  0  1  0  0  0
    0.9966   -0.0172    0.0000 C   0  0  1  0  0  0
    0.3379   -1.1690    0.0000 C   0  0
   -0.9862   -0.4103    0.0000 C   0  0  2  0  0  0
   -0.3379    0.7448    0.0000 C   0  0
    1.0000    0.7517    0.0000 C   0  0  2  0  0  0
    2.3276   -0.0207    0.0000 C   0  0
   -0.3241   -1.5483    0.0000 C   0  0
   -0.9862   -1.1655    0.0000 C   0  0
   -1.6448   -0.0345    0.0000 C   0  0
   -0.9897    0.3414    0.0000 C   0  0
    0.3276    1.1310    0.0000 C   0  0
    1.6690    1.1379    0.0000 C   0  0
    0.7966    1.6000    0.0000 C   0  0
    2.3310    0.7483    0.0000 C   0  0  2  0  0  0
   -1.6448   -1.5517    0.0000 C   0  0
   -2.2931   -0.4103    0.0000 C   0  0
    1.6690    1.8862    0.0000 O   0  0
    2.9828    1.1207    0.0000 O   0  0
   -2.2931   -1.1655    0.0000 C   0  0  2  0  0  0
   -2.9448   -1.5379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  2  0
 16 20  1  6
 17 21  1  0
 21 22  1  1
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 21  1  0
M  END
> <Source_Id>
C05139
HMDB00352
LMST02020064
C05139
M_eandrstrn_r

> <Synonyms>
16alpha-Hydroxydehydroepiandrosterone
 5-Androstene-3beta,16alpha-diol-17-one
16a-Hydroxydehydroisoandrosterone
LMST02020064
16alpha-Hydroxydehydroepiandrosterone
epiandrosterone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
16alpha-Hydroxydehydroepiandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](O)C4=O

> <MMDid>
3286

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.3276   -0.4103    0.0000 C   0  0  2  0  0  0
   -0.3345   -0.0310    0.0000 C   0  0  1  0  0  0
    0.9931   -0.0241    0.0000 C   0  0  1  0  0  0
    0.3172   -1.2034    0.0000 C   0  0
   -0.9931   -0.4172    0.0000 C   0  0  2  0  0  0
   -0.3414    0.7379    0.0000 C   0  0
    0.9966    0.7448    0.0000 C   0  0  2  0  0  0
    2.3241   -0.0276    0.0000 C   0  0
   -0.3276   -1.5552    0.0000 C   0  0
   -0.9931   -1.1759    0.0000 C   0  0
   -1.6414   -0.0448    0.0000 C   0  0
   -1.0035    0.5069    0.0000 C   0  0
    0.3241    1.1241    0.0000 C   0  0
    1.6621    1.1276    0.0000 C   0  0
    0.9172    1.6207    0.0000 C   0  0
    2.3276    0.7379    0.0000 C   0  0  2  0  0  0
   -1.6483   -1.5586    0.0000 C   0  0
   -2.3000   -0.4172    0.0000 C   0  0
    1.6655    1.8793    0.0000 O   0  0
    2.9793    1.1103    0.0000 O   0  0
   -2.3000   -1.1759    0.0000 C   0  0
   -2.9517   -1.5483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  2  0
 16 20  1  6
 17 21  1  0
 21 22  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 21  1  0
M  END
> <Source_Id>
C05140
HMDB06774
LMST02020065
C05140

> <Synonyms>
16alpha-Hydroxyandrost-4-ene-3,17-dione
 4-Androsten-16alpha-ol-3,17-dione
16a-Hydroxyandrost-4-ene-3,17-dione
LMST02020065
16alpha-Hydroxyandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
16alpha-Hydroxyandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](O)C4=O

> <MMDid>
3287

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.5304  -17.3600    0.0000 C   0  0  1  0  0  0
   22.3397  -18.0510    0.0000 C   0  0  1  0  0  0
   23.5304  -15.9842    0.0000 C   0  0  1  0  0  0
   25.9056  -17.3661    0.0000 C   0  0
   21.1551  -17.3723    0.0000 C   0  0  1  0  0  0
   22.3460  -19.4205    0.0000 C   0  0
   24.7273  -15.2932    0.0000 C   0  0  2  0  0  0
   22.3336  -15.3055    0.0000 C   0  0
   23.4255  -14.5838    0.0000 C   0  0
   25.9119  -15.9904    0.0000 C   0  0  2  0  0  0
   19.9768  -18.0572    0.0000 C   0  0
   21.1675  -15.9287    0.0000 C   0  0
   21.1614  -20.0992    0.0000 C   0  0
   24.7273  -13.9544    0.0000 O   0  0
   27.0779  -15.3241    0.0000 O   0  0
   19.9768  -19.4145    0.0000 C   0  0
   18.7985  -17.3908    0.0000 C   0  0
   18.7985  -20.1054    0.0000 C   0  0
   17.6386  -18.0572    0.0000 C   0  0
   17.6386  -19.4145    0.0000 C   0  0
   16.4726  -20.0807    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 10 15  1  6
 11 16  2  0
 11 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 19 20  1  0
M  END
> <Source_Id>
C05141
HMDB00153
LMST02010003
C05141
M_estriol_r
DB04573
DB05375

> <Synonyms>
Estriol
 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
Estriol
LMST02010003
Estriol
estriol
Estriol
oral estriol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Estriol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O

> <MMDid>
3288

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   -0.5552    0.3483    0.0000 C   0  0  2  0  0  0
    0.0931    0.7276    0.0000 O   0  0
   -1.2103    0.7241    0.0000 O   0  0
   -0.5552   -0.4103    0.0000 C   0  0  1  0  0  0
    0.8690    1.1000    0.0000 C   0  0  1  0  0  0
   -1.8621    0.3483    0.0000 C   0  0  1  0  0  0
   -1.2103   -0.7931    0.0000 C   0  0  2  0  0  0
    0.0966   -0.7828    0.0000 O   0  0
    1.2379    0.4448    0.0000 C   0  0
    1.4862    1.4172    0.0000 C   0  0
   -1.8621   -0.4103    0.0000 C   0  0  2  0  0  0
   -2.5103    0.7241    0.0000 C   0  0
   -1.2138   -1.5414    0.0000 O   0  0
    0.8552   -0.2034    0.0000 C   0  0
    1.9828    0.4345    0.0000 C   0  0
    2.1517    1.7586    0.0000 N   0  0
   -2.5138   -0.7828    0.0000 O   0  0
   -3.1586    0.3483    0.0000 O   0  0
    1.2172   -0.8586    0.0000 C   0  0
    2.3517   -0.2172    0.0000 C   0  0
    1.9690   -0.8621    0.0000 C   0  0
    2.3379   -1.5172    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
  9 15  2  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  2  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
  7 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C05143

> <Synonyms>
Dhurrin
 (S)-4-Hydroxymandelonitrile beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dhurrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3289

> <Molecular_Formula>
C14H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.100504

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   28.7700  -20.5800    0.0000 C   0  0
   27.5800  -19.8800    0.0000 C   0  0
   30.0300  -19.8800    0.0000 C   0  0
   28.7700  -21.9800    0.0000 C   0  0
   26.3900  -20.5800    0.0000 O   0  0
   27.5800  -18.4800    0.0000 O   0  0
   31.2200  -20.5800    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C05145
HMDB03911

> <Synonyms>
3-Aminoisobutyric acid
 3-Aminoisobutanoate
 3-Amino-2-methylpropanoate
3-Aminoisobutanoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Aminoisobutyric acid

> <Canonical_Smiles>
CC(CN)C(=O)O

> <MMDid>
3290

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.6655    0.4586    0.0000 C   0  0
    0.6310    0.4586    0.0000 N   0  0
   -0.6655   -0.2897    0.0000 C   0  0
   -1.1931    0.9897    0.0000 O   0  0
    0.6310   -0.2897    0.0000 C   0  0
   -0.0172   -0.6655    0.0000 N   0  0
    1.2793   -0.6655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  2  0
  5  6  1  0
M  END
> <Source_Id>
C05146
HYDANTOIN

> <Synonyms>
Hydantoin
 Glycolylurea
hydantoin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydantoin

> <Canonical_Smiles>
O=C1CNC(=O)N1

> <MMDid>
3291

> <Molecular_Formula>
C3H4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.027278

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
    0.0138   -0.1000    0.0000 C   0  0  1  0  0  0
    0.0138    0.6483    0.0000 C   0  0  2  0  0  0
    0.6621   -0.4759    0.0000 C   0  0
   -0.6379   -0.4759    0.0000 N   0  0
   -1.2828    0.6483    0.0000 C   0  0
    0.5448    1.1793    0.0000 O   0  0
    0.6586   -1.2241    0.0000 O   0  0
    1.3103   -0.1000    0.0000 O   0  0
   -1.2828   -0.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5  9  1  0
M  END
> <Source_Id>
C05147

> <Synonyms>
trans-L-3-Hydroxyproline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-L-3-Hydroxyproline

> <Canonical_Smiles>
O[C@H]1CCN[C@@H]1C(=O)O

> <MMDid>
3292

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   -1.2690    1.1483    0.0000 C   0  0  1  0  0  0
   -1.9276    0.7655    0.0000 O   0  0
   -0.6034    0.7724    0.0000 C   0  0
    0.0000    1.1448    0.0000 O   0  0
   -1.2690    1.9069    0.0000 C   0  0
   -2.5793    1.1483    0.0000 C   0  0  1  0  0  0
   -0.6000    0.0069    0.0000 C   0  0
    0.7000    0.0172    0.0000 C   0  0
   -1.9276    2.2828    0.0000 C   0  0
   -0.7759    2.5345    0.0000 C   0  0
   -0.5241    1.9069    0.0000 C   0  0
   -2.5793    1.9069    0.0000 C   0  0  2  0  0  0
   -3.2379    0.7724    0.0000 C   0  0
   -2.5793    0.3966    0.0000 O   0  0
    0.0517   -0.3655    0.0000 C   0  0  2  0  0  0
   -1.2621   -0.3862    0.0000 O   0  0
    1.3517   -0.3517    0.0000 C   0  0
   -3.2276    2.2828    0.0000 C   0  0
   -3.2517    0.0138    0.0000 C   0  0
    0.0586   -1.1138    0.0000 C   0  0
   -1.2724   -1.1414    0.0000 C   0  0
    2.0000    0.0276    0.0000 C   0  0
    1.3586   -1.1035    0.0000 C   0  0
   -2.5931   -0.3690    0.0000 O   0  0
   -3.9034   -0.3552    0.0000 O   0  0
   -1.9379   -1.5241    0.0000 C   0  0
   -0.6276   -1.5207    0.0000 O   0  0
    2.6517   -0.3414    0.0000 C   0  0
   -2.5966   -1.1345    0.0000 C   0  0
    3.2966    0.0379    0.0000 C   0  0
   -3.2483   -1.5035    0.0000 C   0  0
    3.9517   -0.3310    0.0000 C   0  0
    3.2931    0.7897    0.0000 O   0  0
   -3.8931   -1.1207    0.0000 C   0  0
   -3.2379   -2.2655    0.0000 O   0  0
    3.9586   -1.0828    0.0000 C   0  0
    4.5931    0.0448    0.0000 C   0  0
    3.9379    1.1690    0.0000 C   0  0
    4.6069   -1.4552    0.0000 C   0  0
    5.2483   -0.3207    0.0000 C   0  0
    5.2552   -1.0690    0.0000 C   0  0
    4.6138   -2.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  6
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  0
  8 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  6
 16 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 19 25  2  0
 21 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 36 39  2  0
 37 40  1  0
 39 41  1  0
 39 42  1  0
  8 15  1  0
  9 12  1  0
 26 29  1  0
 40 41  2  0
M  END
> <Source_Id>
C05148

> <Synonyms>
Debromoaplysiatoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Debromoaplysiatoxin

> <Canonical_Smiles>
COC(CCC(C)C1O[C@]23CC(OC(=O)CC(OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)C(C)O)[C@H]1C)c4cccc(O)c4

> <MMDid>
3293

> <Molecular_Formula>
C32H48O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.32475

$$$$

  SciTegic01210910582D

 64 67  0  0  1  0            999 V2000
   -0.1207   -1.2034    0.0000 C   0  0  1  0  0  0
   -0.1207   -1.9552    0.0000 C   0  0  2  0  0  0
    0.5310   -0.8310    0.0000 O   0  0
   -1.0000   -0.4793    0.0000 C   0  0
   -0.1241   -0.4552    0.0000 O   0  0
    0.5310   -2.3310    0.0000 C   0  0
   -0.7690   -2.3241    0.0000 O   0  0
    1.1793   -1.2034    0.0000 C   0  0  1  0  0  0
   -0.9931    0.2690    0.0000 C   0  0
   -1.7241   -0.6724    0.0000 C   0  0
   -1.3793   -1.1241    0.0000 C   0  0
    1.1793   -1.9552    0.0000 C   0  0
    0.5207   -3.0793    0.0000 C   0  0
   -0.7724   -3.0759    0.0000 C   0  0
    1.8966   -1.0103    0.0000 C   0  0
   -1.5241    0.8000    0.0000 C   0  0
    1.0517   -3.6103    0.0000 C   0  0
   -1.3069   -3.6034    0.0000 C   0  0
   -0.4034   -3.7207    0.0000 O   0  0
    2.5414   -1.3828    0.0000 C   0  0  1  0  0  0
   -1.5172    1.5483    0.0000 C   0  0  2  0  0  0
    1.6965   -3.2310    0.0000 O   0  0
    1.0483   -4.3586    0.0000 O   0  0
   -1.8414   -3.0724    0.0000 C   0  0
    3.1897   -1.0035    0.0000 O   0  0
    2.5379   -2.1345    0.0000 C   0  0  1  0  0  0
   -0.8655    1.9241    0.0000 O   0  0
   -2.1655    1.9241    0.0000 C   0  0
    2.3414   -2.8517    0.0000 C   0  0
   -2.3724   -3.6000    0.0000 C   0  0
    2.7966    0.5207    0.0000 C   0  0
    3.0690   -2.6621    0.0000 C   0  0
    2.0069   -2.6621    0.0000 O   0  0
   -0.8655    2.6759    0.0000 C   0  0  2  0  0  0
   -2.1655    2.6759    0.0000 C   0  0
   -2.9069   -3.0655    0.0000 C   0  0
    2.1517    0.8966    0.0000 C   0  0
    3.4414    0.9000    0.0000 O   0  0
   -0.3414    3.2069    0.0000 C   0  0
   -1.5172    3.0483    0.0000 C   0  0
   -2.7000    3.2069    0.0000 C   0  0
   -3.4414   -3.5966    0.0000 C   0  0
    1.5069    0.5172    0.0000 C   0  0  1  0  0  0
    0.2862    2.7966    0.0000 C   0  0  1  0  0  0
   -3.2310    2.6793    0.0000 C   0  0
   -3.8207   -2.9448    0.0000 C   0  0
    0.8586    0.8897    0.0000 C   0  0
    2.0345   -0.0138    0.0000 O   0  0
    0.9517    3.1345    0.0000 C   0  0
    0.2414    2.0483    0.0000 O   0  0
   -0.5034    4.0897    0.0000 O   0  0
   -3.7655    3.2138    0.0000 O   0  0
   -3.2379    1.9276    0.0000 O   0  0
   -4.3517   -3.4759    0.0000 C   0  0
    0.8655    1.6379    0.0000 C   0  0  1  0  0  0
    1.5793    2.7207    0.0000 C   0  0  2  0  0  0
    0.5724    3.7828    0.0000 C   0  0
    1.4793    3.6655    0.0000 C   0  0
   -4.3000    3.7448    0.0000 C   0  0
    1.5345    1.9759    0.0000 C   0  0
    2.2207    3.1034    0.0000 O   0  0
    2.5931    2.4586    0.0000 C   0  0
    3.1207    2.9897    0.0000 C   0  0
    2.5897    1.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  8  3  1  6
  4  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 21 16  1  1
 17 22  1  0
 17 23  2  0
 18 24  2  0
 20 25  1  1
 20 26  1  0
 21 27  1  0
 21 28  1  0
 22 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 26 33  1  1
 34 27  1  1
 28 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  2  0
 34 39  1  0
 34 40  1  0
 35 41  2  0
 36 42  1  0
 37 43  1  0
 39 44  1  0
 41 45  1  0
 42 46  1  0
 43 47  1  0
 43 48  1  6
 44 49  1  0
 44 50  1  0
 44 51  1  6
 45 52  1  0
 45 53  2  0
 46 54  1  0
 55 47  1  1
 49 56  1  0
 49 57  1  0
 49 58  1  0
 52 59  1  0
 55 60  1  0
 56 61  1  1
 61 62  1  0
 62 63  1  0
 62 64  2  0
  8 12  1  0
 35 40  1  0
 50 55  1  0
 56 60  1  0
M  END
> <Source_Id>
C05149

> <Synonyms>
Bryostatins

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bryostatins

> <Canonical_Smiles>
CCC\C=C\C=C\C(=O)O[C@H]1\C(=C\C(=O)OC)\C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)C)C(C)(C)[C@](O)(C[C@@H]4C\C(=C\C(=O)OC)\C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O

> <MMDid>
3294

> <Molecular_Formula>
C47H68O17

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.445655

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
    9.4438  -10.7707    0.0000 C   0  0  2  0  0  0
    9.5031  -11.6005    0.0000 C   0  0  1  0  0  0
   10.2013  -11.1357    0.0000 C   0  0
    8.6974  -10.4065    0.0000 C   0  0  1  0  0  0
   10.1592  -10.3540    0.0000 O   0  0
    8.8119  -12.0663    0.0000 C   0  0  1  0  0  0
   10.9022  -11.5454    0.0000 C   0  0
   10.9022  -10.7155    0.0000 C   0  0
    8.0096  -10.8645    0.0000 C   0  0  2  0  0  0
    8.6905   -9.5801    0.0000 O   0  0
   10.1557   -9.5276    0.0000 C   0  0
    8.0655  -11.6944    0.0000 C   0  0  2  0  0  0
    8.9927  -12.8754    0.0000 C   0  0
    7.2666  -10.5038    0.0000 C   0  0
   10.8711   -9.1074    0.0000 C   0  0
    9.4334   -9.1143    0.0000 O   0  0
    7.3294  -12.0525    0.0000 C   0  0  1  0  0  0
    8.0586  -12.5208    0.0000 O   0  0
    8.4649  -13.5142    0.0000 C   0  0
    7.1315  -12.8471    0.0000 C   0  0  2  0  0  0
    6.6244  -11.6109    0.0000 C   0  0
    7.6385  -13.5073    0.0000 C   0  0
    8.8188  -14.2641    0.0000 C   0  0
    6.3084  -12.9099    0.0000 C   0  0
    7.1246  -13.6770    0.0000 O   0  0
    5.9959  -12.1497    0.0000 C   0  0
    9.6418  -14.2607    0.0000 O   0  0
    5.8711  -13.6150    0.0000 O   0  0
    5.1902  -11.9517    0.0000 C   0  0
    7.9750   -9.1667    0.0000 C   0  0
    7.2625   -9.5792    0.0000 C   0  0
    7.9746   -8.3417    0.0000 O   0  0
    6.5500   -9.1667    0.0000 C   0  0
    5.8375   -9.5792    0.0000 C   0  0
    5.1250   -9.1667    0.0000 C   0  0
    4.4125   -9.5792    0.0000 C   0  0
    3.7000   -9.1667    0.0000 C   0  0
    2.9875   -9.5792    0.0000 C   0  0
    2.2750   -9.1667    0.0000 C   0  0
    1.5625   -9.5792    0.0000 C   0  0
    0.8500   -9.1667    0.0000 C   0  0
    0.1375   -9.5792    0.0000 C   0  0
   -0.5750   -9.1667    0.0000 C   0  0
   -1.2875   -9.5792    0.0000 C   0  0
 11 16  2  0
 12 17  1  0
 12 18  1  6
 13 19  2  0
 17 20  1  0
 17 21  1  1
 19 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  1
 21 26  2  0
 23 27  1  0
 24 28  2  0
 26 29  1  0
  2  3  1  1
  9 12  1  0
 20 22  1  0
 24 26  1  0
 10 30  1  0
  1  2  1  0
 30 31  1  0
  1  3  1  0
 30 32  2  0
  1  4  1  0
 31 33  1  0
  1  5  1  6
 33 34  1  0
  2  6  1  0
 34 35  1  0
  3  7  1  0
 35 36  1  0
  3  8  1  0
 36 37  1  0
  4  9  1  0
 37 38  1  0
  4 10  1  1
 38 39  1  0
  5 11  1  0
 39 40  1  0
  6 12  1  0
 40 41  1  0
  6 13  1  6
 41 42  1  0
  9 14  1  6
 42 43  1  0
 11 15  1  0
 43 44  1  0
M  END
> <Source_Id>
C05151

> <Synonyms>
12-O-Tetradecanoylphorbol 13-acetate
 Phorbol 12-myristate 13-acetate
 12-Tetradecanoylphorbol 13-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-O-Tetradecanoylphorbol 13-acetate

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)C

> <MMDid>
3295

> <Molecular_Formula>
C36H56O8

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.39752

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    0.5724    0.3862    0.0000 C   0  0
   -0.7414    0.3862    0.0000 C   0  0
    0.5724   -0.3724    0.0000 C   0  0
    1.2276    0.7724    0.0000 C   0  0
    0.0345    0.9241    0.0000 C   0  0
   -0.7414   -0.3724    0.0000 C   0  0
   -1.4000    0.7621    0.0000 C   0  0
   -0.0862   -0.7517    0.0000 O   0  0
    1.2345   -0.7517    0.0000 C   0  0
    1.8931    0.3931    0.0000 C   0  0
    1.2241    1.5241    0.0000 O   0  0
   -1.4000   -0.7552    0.0000 C   0  0
   -2.0483    0.3862    0.0000 C   0  0
   -1.4000    1.5138    0.0000 O   0  0
    1.8966   -0.3759    0.0000 C   0  0
    2.5379    0.7690    0.0000 C   0  0
   -2.0483   -0.3724    0.0000 C   0  0
   -1.4000   -1.5035    0.0000 C   0  0
   -2.6966    0.7621    0.0000 C   0  0
    2.5448   -0.7483    0.0000 O   0  0
    3.1897    0.3966    0.0000 C   0  0
    2.5345    1.5207    0.0000 O   0  0
   -2.7000   -0.7414    0.0000 O   0  0
   -2.0517   -1.8759    0.0000 C   0  0
   -0.7517   -1.8793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 15 20  2  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
  6  8  1  0
 10 15  1  0
 13 17  1  0
M  END
> <Source_Id>
C05153

> <Synonyms>
7-Hydroxy-(S)-usnate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-(S)-usnate

> <Canonical_Smiles>
CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O

> <MMDid>
3296

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -0.7552   -0.2621    0.0000 N   0  0
   -0.7552    0.4966    0.0000 C   0  0
   -0.3862   -0.9172    0.0000 C   0  0
   -1.4103   -0.6448    0.0000 N   0  0
   -1.4103    0.8690    0.0000 C   0  0
   -0.1069    0.8724    0.0000 O   0  0
    0.3621   -0.9207    0.0000 C   0  0
   -0.7621   -1.5655    0.0000 O   0  0
   -2.0621   -0.2621    0.0000 C   0  0
   -2.0621    0.4966    0.0000 C   0  0
   -1.4138    1.6207    0.0000 Cl  0  0
    0.7414   -0.2724    0.0000 C   0  0
    0.7345   -1.5724    0.0000 O   0  0
   -2.7103    0.8690    0.0000 N   0  0
    1.4931   -0.2759    0.0000 C   0  0
    1.8724    0.3690    0.0000 C   0  0
    2.6207    0.3655    0.0000 C   0  0
    3.0103   -0.2793    0.0000 O   0  0
    2.9966    1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  9 10  1  0
M  END
> <Source_Id>
C05155

> <Synonyms>
5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone

> <Canonical_Smiles>
NC1=C(Cl)C(=O)N(N=C1)C(=O)\C(=C\C=C\C(=O)O)\O

> <MMDid>
3297

> <Molecular_Formula>
C10H8ClN3O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.01524971

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   30.6600  -23.6600    0.0000 C   0  0
   30.6600  -25.0600    0.0000 C   0  0
   31.8500  -25.7600    0.0000 C   0  0
   33.1100  -25.0600    0.0000 C   0  0
   33.1100  -23.6600    0.0000 C   0  0
   31.8500  -22.9600    0.0000 C   0  0
   29.4700  -22.9600    0.0000 C   0  0
   28.2800  -23.6600    0.0000 C   0  0
   27.0900  -22.9600    0.0000 C   0  0
   25.9000  -23.6600    0.0000 O   0  0
   27.0900  -21.5600    0.0000 O   0  0
   31.8500  -21.5600    0.0000 O   0  0
   33.0400  -20.8600    0.0000 C   0  0  2  0  0  0
   34.2300  -21.5600    0.0000 O   0  0
   35.4900  -20.8600    0.0000 C   0  0  1  0  0  0
   35.4900  -19.4600    0.0000 C   0  0  2  0  0  0
   34.3000  -18.7600    0.0000 C   0  0  1  0  0  0
   33.0400  -19.4600    0.0000 C   0  0  1  0  0  0
   36.6800  -21.5600    0.0000 C   0  0
   37.8700  -20.8600    0.0000 O   0  0
   34.3000  -17.3600    0.0000 O   0  0
   31.8500  -18.7600    0.0000 O   0  0
   36.6800  -18.7600    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 15 19  1  1
 19 20  1  0
 17 21  1  1
 18 22  1  6
 16 23  1  6
M  END
> <Source_Id>
C05158

> <Synonyms>
trans-beta-D-Glucosyl-2-hydroxycinnamate
 beta-D-Glucosyl-2-coumarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-beta-D-Glucosyl-2-hydroxycinnamate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3298

> <Molecular_Formula>
C15H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.10017

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.5862   -0.2621    0.0000 C   0  0
   -0.0655    0.1138    0.0000 C   0  0
    1.2345    0.1138    0.0000 C   0  0
    0.5862   -1.0138    0.0000 N   0  0
   -0.7138   -0.2621    0.0000 C   0  0
    1.8828   -0.2655    0.0000 O   0  0
    1.2310    0.8621    0.0000 O   0  0
   -1.3621    0.1138    0.0000 C   0  0
   -2.0138   -0.2621    0.0000 C   0  0
   -1.3621    0.8621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C05161
CPD-1066

> <Synonyms>
2,5-Diaminohexanoate
2,5-diaminohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5-Diaminohexanoate

> <Canonical_Smiles>
CC(N)CCC(N)C(=O)O

> <MMDid>
3299

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0483   -0.6172    0.0000 C   0  0  1  0  0  0
   -0.6000   -0.2345    0.0000 C   0  0  1  0  0  0
    0.7069   -0.2345    0.0000 C   0  0  2  0  0  0
    0.0448   -1.3655    0.0000 O   0  0
   -0.6000    0.5241    0.0000 C   0  0  2  0  0  0
   -1.2517   -0.6069    0.0000 O   0  0
    0.7069    0.5241    0.0000 C   0  0  1  0  0  0
    1.3552   -0.6069    0.0000 O   0  0
   -0.6034   -1.7414    0.0000 C   0  0
    0.0483    0.9000    0.0000 C   0  0  1  0  0  0
   -1.2517    0.9000    0.0000 O   0  0
    1.3552    0.9034    0.0000 O   0  0
    0.0448    1.6483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C05163

> <Synonyms>
O-Methyl-scyllo-inositol
 1-O-Methyl-scyllo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Methyl-scyllo-inositol

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3300

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
    0.4276    3.2000    0.0000 N   0  0
    0.1138    1.8966    0.0000 C   0  0  2  0  0  0
   -0.8862    3.2000    0.0000 C   0  0
    0.4276    3.9586    0.0000 C   0  0
   -0.5069    2.3448    0.0000 O   0  0
   -0.1138    1.1931    0.0000 C   0  0  1  0  0  0
   -0.8862    3.9586    0.0000 C   0  0
   -1.5414    2.8172    0.0000 N   0  0
   -0.2276    4.3414    0.0000 N   0  0
   -1.1172    1.9103    0.0000 C   0  0  1  0  0  0
   -0.8793    1.1931    0.0000 C   0  0  1  0  0  0
    0.3310    0.5862    0.0000 O   0  0
   -1.5414    4.3345    0.0000 C   0  0
   -2.1931    3.2000    0.0000 C   0  0
   -1.8172    2.1310    0.0000 C   0  0
   -1.2621    0.6552    0.0000 O   0  0
   -2.1931    3.9586    0.0000 N   0  0
   -1.5448    5.0828    0.0000 N   0  0
   -2.8448    1.6448    0.0000 O   0  0
   -2.0586    0.6621    0.0000 P   0  0
   -4.0414    1.6310    0.0000 P   0  0
   -2.0035    1.3759    0.0000 O   0  0
   -2.7931    0.6414    0.0000 O   0  0
   -2.0655   -0.0931    0.0000 O   0  0
   -4.0414    0.0448    0.0000 O   0  0
   -4.0345    2.3897    0.0000 O   0  0
   -4.7931    1.6448    0.0000 O   0  0
   -4.0345   -1.4862    0.0000 P   0  0
   -3.2552   -1.4690    0.0000 O   0  0
   -4.0483   -2.3724    0.0000 O   0  0
   -4.7897   -1.4724    0.0000 O   0  0
   -2.6069   -1.0966    0.0000 C   0  0
   -1.9586   -1.4724    0.0000 C   0  0
   -1.3103   -1.0966    0.0000 C   0  0
   -1.9448   -2.1379    0.0000 C   0  0
   -1.9448   -0.6655    0.0000 C   0  0
   -0.6586   -1.4724    0.0000 C   0  0
   -1.3103   -0.3448    0.0000 O   0  0
   -0.0103   -1.0966    0.0000 N   0  0
   -0.6586   -2.2207    0.0000 O   0  0
    0.6379   -1.4724    0.0000 C   0  0
    1.2897   -1.0966    0.0000 C   0  0
    1.9379   -1.4724    0.0000 C   0  0
    2.5862   -1.0966    0.0000 N   0  0
    1.9379   -2.2207    0.0000 O   0  0
    3.2379   -1.4690    0.0000 C   0  0
    3.8862   -1.0966    0.0000 C   0  0
    4.5379   -1.4724    0.0000 S   0  0
    5.1897   -1.8448    0.0000 C   0  0
    5.1897   -2.5966    0.0000 C   0  0
    5.8379   -1.4690    0.0000 O   0  0
    5.8483   -2.9690    0.0000 C   0  0
    4.5414   -2.9690    0.0000 C   0  0
    5.8483   -3.7276    0.0000 C   0  0
    6.4965   -2.5931    0.0000 N   0  0
    4.5414   -3.7276    0.0000 C   0  0
    5.1897   -4.1103    0.0000 C   0  0
    3.8897   -4.1000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 56 58  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 56 57  1  0
M  END
> <Source_Id>
C05165

> <Synonyms>
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA
 2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-5-oxocyclohex-1-enecarbonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=C(N)CCC(=O)C4

> <MMDid>
3301

> <Molecular_Formula>
C28H43N8O18P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.162894

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 P   0  0
   -0.7517    0.0000    0.0000 O   0  0
    0.7517    0.0000    0.0000 O   0  0
    0.0000   -0.7517    0.0000 O   0  0
    0.0000    0.7517    0.0000 Se  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
M  END
> <Source_Id>
C05172
HMDB03840
SEPO3

> <Synonyms>
Selenophosphate
Phosphoroselenoic acid
selenophosphate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Selenophosphate

> <Canonical_Smiles>
OP(=[Se])(O)O

> <MMDid>
3302

> <Molecular_Formula>
H3O3PSe

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.9044586

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   -0.1138   -0.1931    0.0000 C   0  0  1  0  0  0
   -0.8448   -0.5828    0.0000 C   0  0
    0.5931   -0.6207    0.0000 N   0  0
   -0.0966    0.6345    0.0000 C   0  0
   -0.8690   -1.4138    0.0000 C   0  0
   -1.5517   -0.1448    0.0000 C   0  0
    1.3172   -0.2241    0.0000 C   0  0
    0.5724   -1.4517    0.0000 C   0  0
    0.6310    1.0310    0.0000 C   0  0
   -0.1586   -1.8483    0.0000 C   0  0
   -1.6035   -1.8103    0.0000 C   0  0
   -2.2828   -0.5345    0.0000 C   0  0
    1.3345    0.6034    0.0000 C   0  0
    0.6448    1.8517    0.0000 C   0  0
   -2.3103   -1.3724    0.0000 C   0  0
   -2.9931   -0.0966    0.0000 O   0  0
    2.0552    1.0000    0.0000 C   0  0
    1.3690    2.2517    0.0000 C   0  0
   -3.0483   -1.7655    0.0000 O   0  0
    2.0724    1.8276    0.0000 C   0  0
    2.8379    0.7310    0.0000 O   0  0
   -3.7483   -1.3310    0.0000 C   0  0
    2.8621    2.0690    0.0000 O   0  0
    3.3345    1.3897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
  8 10  1  0
  9 13  2  0
 12 15  2  0
 18 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C05174

> <Synonyms>
(S)-Cheilanthifoline
 (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3- benzodioxolo[4,5-g]quinolizim-9-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Cheilanthifoline

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc5OCOc45

> <MMDid>
3303

> <Molecular_Formula>
C19H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.131409

$$$$

  SciTegic01210910582D

 24 29  0  0  1  0            999 V2000
   -0.1103   -0.2138    0.0000 C   0  0  1  0  0  0
   -0.8276   -0.6276    0.0000 C   0  0
    0.6103   -0.6207    0.0000 N   0  0
   -0.1172    0.6138    0.0000 C   0  0
   -0.8207   -1.4586    0.0000 C   0  0
   -1.5448   -0.2103    0.0000 C   0  0
    1.3241   -0.1966    0.0000 C   0  0
    0.6172   -1.4483    0.0000 C   0  0
    0.5966    1.0345    0.0000 C   0  0
   -1.5448   -1.8793    0.0000 C   0  0
   -0.1000   -1.8690    0.0000 C   0  0
   -2.2655   -0.6241    0.0000 C   0  0
    1.3138    0.6310    0.0000 C   0  0
    0.5862    1.8552    0.0000 C   0  0
   -2.2655   -1.4621    0.0000 C   0  0
   -3.0621   -0.3690    0.0000 O   0  0
    2.0207    1.0483    0.0000 C   0  0
    1.2931    2.2759    0.0000 C   0  0
   -3.0621   -1.7241    0.0000 O   0  0
   -3.5552   -1.0448    0.0000 C   0  0
    2.0103    1.8759    0.0000 C   0  0
    2.8103    0.8034    0.0000 O   0  0
    2.7931    2.1414    0.0000 O   0  0
    3.2862    1.4793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
 19 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C05175

> <Synonyms>
6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine
 (S)-Stylopine
 Stylopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine

> <Canonical_Smiles>
C1Oc2cc3CCN4Cc5c(C[C@H]4c3cc2O1)ccc6OCOc56

> <MMDid>
3304

> <Molecular_Formula>
C19H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.115759

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.5552   -0.5000    0.0000 C   0  0
    0.1621   -0.0931    0.0000 C   0  0  2  0  0  0
   -0.5586   -1.3276    0.0000 C   0  0
   -1.2655   -0.0897    0.0000 C   0  0
    0.1655    0.7345    0.0000 C   0  0
    0.8759   -0.5069    0.0000 N   0  0
   -1.2655   -1.7379    0.0000 C   0  0
    0.1552   -1.7414    0.0000 C   0  0
   -1.9828   -0.5000    0.0000 C   0  0
    0.8828    1.1414    0.0000 C   0  0
    0.8724   -1.3310    0.0000 C   0  0
    1.5897   -0.0966    0.0000 C   0  0
   -1.9828   -1.3276    0.0000 C   0  0
   -2.6966   -0.0897    0.0000 O   0  0
    1.5931    0.7276    0.0000 C   0  0
    0.8828    1.9655    0.0000 C   0  0
   -2.6966   -1.7379    0.0000 O   0  0
    2.3069    1.1345    0.0000 C   0  0
    1.6000    2.3759    0.0000 C   0  0
   -3.4103   -1.3276    0.0000 C   0  0
    2.3103    1.9621    0.0000 C   0  0
    3.0276    2.3690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  6
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 21 22  1  0
  8 11  1  0
  9 13  2  0
 19 21  1  0
M  END
> <Source_Id>
C05176
C05176

> <Synonyms>
(S)-N-Methylcoclaurine
 (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol
(S)-N-Methylcoclaurine

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-N-Methylcoclaurine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O

> <MMDid>
3305

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 44 49  0  0  1  0            999 V2000
   -3.4103   -1.9552    0.0000 C   0  0
   -2.7310   -1.5621    0.0000 C   0  0  1  0  0  0
   -3.4138   -2.7414    0.0000 C   0  0
   -4.0931   -1.5586    0.0000 C   0  0
   -2.7276   -0.7724    0.0000 C   0  0
   -2.0517   -1.9586    0.0000 N   0  0
   -4.0931   -3.1379    0.0000 C   0  0
   -2.7379   -3.1414    0.0000 C   0  0
   -4.7759   -1.9552    0.0000 C   0  0
   -2.0448   -0.3862    0.0000 C   0  0
   -2.0655   -2.7414    0.0000 C   0  0
   -1.3655   -1.5759    0.0000 C   0  0
   -4.7759   -2.7414    0.0000 C   0  0
   -5.4586   -1.5586    0.0000 O   0  0
   -1.3655   -0.7828    0.0000 C   0  0
   -2.0414    0.4034    0.0000 C   0  0
   -5.4586   -3.1379    0.0000 O   0  0
   -0.6793   -0.3897    0.0000 C   0  0
   -1.3586    0.7966    0.0000 C   0  0
   -6.1379   -2.7483    0.0000 C   0  0
   -0.0034   -0.7862    0.0000 O   0  0
   -0.6759    0.3966    0.0000 C   0  0
    0.6759   -0.3966    0.0000 C   0  0
    0.0034    0.7862    0.0000 O   0  0
    0.6793    0.3897    0.0000 C   0  0
    1.3586   -0.7966    0.0000 C   0  0
    1.3655    0.7828    0.0000 C   0  0
    2.0414   -0.4034    0.0000 C   0  0
    2.0448    0.3862    0.0000 C   0  0
    2.7276    0.7724    0.0000 C   0  0
    2.7310    1.5621    0.0000 C   0  0  1  0  0  0
    3.4103    1.9552    0.0000 C   0  0
    2.0517    1.9586    0.0000 N   0  0
    3.4138    2.7414    0.0000 C   0  0
    4.0931    1.5586    0.0000 C   0  0
    2.0655    2.7414    0.0000 C   0  0
    1.3655    1.5759    0.0000 C   0  0
    4.0931    3.1379    0.0000 C   0  0
    2.7379    3.1414    0.0000 C   0  0
    4.7759    1.9552    0.0000 C   0  0
    4.7759    2.7414    0.0000 C   0  0
    5.4586    1.5586    0.0000 O   0  0
    5.4586    3.1379    0.0000 O   0  0
    6.1379    2.7483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 33 37  1  0
 34 38  2  0
 34 39  1  0
 35 40  1  0
 38 41  1  0
 40 42  1  0
 41 43  1  0
 43 44  1  0
  8 11  1  0
  9 13  2  0
 19 22  1  0
 28 29  1  0
 36 39  1  0
 40 41  2  0
M  END
> <Source_Id>
C05177

> <Synonyms>
Berbamunine
 (1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4- tetrahydro-7-hydroxy-6-methoxy-2-methyl-1- isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7- isoquinolinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Berbamunine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O

> <MMDid>
3306

> <Molecular_Formula>
C36H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.288638

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   -0.8276   -0.6207    0.0000 C   0  0
   -0.1241   -0.1897    0.0000 C   0  0  1  0  0  0
   -0.8000   -1.4483    0.0000 C   0  0
   -1.5517   -0.2310    0.0000 C   0  0
   -0.1517    0.6345    0.0000 C   0  0
    0.6069   -0.5724    0.0000 N   0  0
   -1.5035   -1.8862    0.0000 C   0  0
   -0.0690   -1.8414    0.0000 C   0  0
   -2.2621   -0.6621    0.0000 C   0  0
    0.5724    1.0517    0.0000 C   0  0
    0.6345   -1.4000    0.0000 C   0  0
    1.3069   -0.1345    0.0000 C   0  0
   -2.2379   -1.4931    0.0000 C   0  0
   -2.9897   -0.2759    0.0000 O   0  0
    1.2897    0.6379    0.0000 C   0  0
    0.5690    1.8793    0.0000 C   0  0
   -2.9414   -1.9310    0.0000 O   0  0
    2.0035    1.0586    0.0000 C   0  0
    1.2828    2.2931    0.0000 C   0  0
   -3.6724   -1.5379    0.0000 C   0  0
    2.0000    1.8828    0.0000 C   0  0
    2.7138    0.6276    0.0000 O   0  0
    2.7138    2.2897    0.0000 O   0  0
    3.4345    1.8690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 21 23  1  0
 23 24  1  0
  8 11  1  0
  9 13  2  0
 19 21  1  0
M  END
> <Source_Id>
C05178

> <Synonyms>
(R)-Reticuline
 (1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6- methoxy-2-methyl-7-isoquinolinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Reticuline

> <Canonical_Smiles>
COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
3307

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   -0.0862   -0.2448    0.0000 C   0  0  2  0  0  0
   -0.0862    0.5621    0.0000 C   0  0
    0.6069   -0.6517    0.0000 C   0  0
   -0.7862   -0.6414    0.0000 C   0  0
    0.6069    0.1655    0.0000 C   0  0
    0.6103    0.9621    0.0000 C   0  0
   -0.7862    0.9621    0.0000 C   0  0
    1.3069   -0.2483    0.0000 C   0  0  1  0  0  0
    0.6034   -1.4552    0.0000 C   0  0
   -0.7931   -1.4448    0.0000 C   0  0
    2.0000    0.1552    0.0000 C   0  0
    1.3103    0.5552    0.0000 C   0  0
    0.6103    1.7690    0.0000 C   0  0
   -0.7862    1.7690    0.0000 C   0  0
   -1.4862    0.5552    0.0000 O   0  0
    2.0069   -0.6552    0.0000 N   0  0
   -0.0966   -1.8517    0.0000 C   0  0
   -1.4931   -1.8448    0.0000 O   0  0
   -0.0828    2.1759    0.0000 C   0  0
   -1.4862    2.1759    0.0000 O   0  0
    2.7862   -0.4414    0.0000 C   0  0
   -0.1034   -2.6621    0.0000 O   0  0
   -2.1897   -1.4379    0.0000 C   0  0
   -2.1862    1.7724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 20 24  1  0
  8 12  1  0
 10 17  1  0
 11 16  1  0
 14 19  2  0
M  END
> <Source_Id>
C05179

> <Synonyms>
Salutaridine
 5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7- one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salutaridine

> <Canonical_Smiles>
COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O

> <MMDid>
3308

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
    1.2621    0.6379    0.0000 C   0  0
    1.9621    1.0414    0.0000 C   0  0
    0.5586    1.0483    0.0000 C   0  0
    1.2552   -0.1690    0.0000 C   0  0
    1.9621    1.8517    0.0000 C   0  0
    2.7310    0.7931    0.0000 O   0  0
   -0.1414    0.6448    0.0000 C   0  0
    0.5655    1.8552    0.0000 C   0  0
    0.5483   -0.5690    0.0000 N   0  0
    1.2759    2.2517    0.0000 C   0  0
    2.7276    2.1034    0.0000 O   0  0
    3.2000    1.4414    0.0000 C   0  0
   -0.1379   -0.1690    0.0000 C   0  0
    0.5379   -1.3724    0.0000 C   0  0
    1.5517   -1.1586    0.0000 C   0  0
   -0.8345   -0.5724    0.0000 C   0  0
   -1.0103    0.3379    0.0000 O   0  0
   -0.1690   -1.7724    0.0000 C   0  0
   -0.8310   -1.3862    0.0000 C   0  0
   -1.5241   -0.1690    0.0000 C   0  0
   -1.5310   -1.7897    0.0000 C   0  0
   -2.2276   -0.5724    0.0000 C   0  0
   -2.2310   -1.3828    0.0000 C   0  0
   -3.0069   -0.3207    0.0000 O   0  0
   -3.0138   -1.6207    0.0000 O   0  0
   -3.4793   -0.9759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 10  2  0
 11 12  1  0
 18 19  1  0
 22 23  1  0
 25 26  1  0
M  END
> <Source_Id>
C05189
HMDB03920
PROTOPINE

> <Synonyms>
Protopine
Protopine
protopine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Protopine

> <Canonical_Smiles>
CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1

> <MMDid>
3309

> <Molecular_Formula>
C20H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.126324

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    1.2172    0.7034    0.0000 C   0  0
    1.9172    1.1069    0.0000 C   0  0
    0.5103    1.1138    0.0000 C   0  0
    1.2103   -0.1034    0.0000 C   0  0
    1.9138    1.9172    0.0000 C   0  0
    2.6862    0.8621    0.0000 O   0  0
   -0.1862    0.7103    0.0000 C   0  0
    0.5207    1.9241    0.0000 C   0  0
    0.5000   -0.5034    0.0000 N   0  0
    1.2276    2.3172    0.0000 C   0  0
    2.6828    2.1690    0.0000 O   0  0
    3.1517    1.5069    0.0000 C   0  0
   -0.1828   -0.1034    0.0000 C   0  0
    0.4931   -1.3069    0.0000 C   0  0
    1.5069   -1.0897    0.0000 C   0  0
   -0.8793   -0.5069    0.0000 C   0  0
   -1.0586    0.4069    0.0000 O   0  0
   -0.2172   -1.7069    0.0000 C   0  0
    1.2034   -1.7276    0.0000 O   0  0
   -0.8793   -1.3207    0.0000 C   0  0
   -1.5690   -0.1034    0.0000 C   0  0
   -1.5759   -1.7241    0.0000 C   0  0
   -2.2724   -0.5069    0.0000 C   0  0
   -2.2759   -1.3172    0.0000 C   0  0
   -3.0552   -0.2552    0.0000 O   0  0
   -3.0621   -1.5552    0.0000 O   0  0
   -3.5276   -0.9103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  1  0
 16 20  2  0
 16 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
  8 10  2  0
 11 12  1  0
 18 20  1  0
 23 24  1  0
 26 27  1  0
M  END
> <Source_Id>
C05190

> <Synonyms>
6-Hydroxyprotopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyprotopine

> <Canonical_Smiles>
CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc5OCOc25

> <MMDid>
3310

> <Molecular_Formula>
C20H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.121239

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
   15.9690   -9.2439    0.0000 C   0  0
   15.2553   -9.6547    0.0000 C   0  0
   16.6868   -9.6701    0.0000 C   0  0
   15.9829   -8.4223    0.0000 C   0  0
   15.2399  -10.4777    0.0000 C   0  0
   14.5389   -9.2299    0.0000 C   0  0
   17.4005   -9.2663    0.0000 C   0  0
   16.6798  -10.4987    0.0000 N   0  0
   16.7022   -8.0185    0.0000 C   0  0
   15.9577  -10.9039    0.0000 C   0  0
   13.8182   -9.6477    0.0000 C   0  0
   17.4144   -8.4391    0.0000 C   0  0
   18.1043   -9.6855    0.0000 C   0  0
   17.3976  -10.9110    0.0000 C   0  0
   18.1268   -8.0409    0.0000 C   0  0
   18.8222   -9.2761    0.0000 C   0  0
   18.8361   -8.4531    0.0000 C   0  0
   19.5975   -9.5454    0.0000 O   0  0
   19.6200   -8.2176    0.0000 O   0  0
   20.0938   -8.8878    0.0000 C   0  0
   14.5239  -10.8990    0.0000 C   0  0
   13.8112  -10.4763    0.0000 C   0  0
   13.1889  -11.0235    0.0000 O   0  0
   13.5171  -11.7843    0.0000 C   0  0
   14.3421  -11.7074    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 21  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  8 10  1  0
  9 12  1  0
 11 22  1  0
 16 17  1  0
 19 20  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <Source_Id>
C05191
SANGUINARINE
DIHYDROSANGUINARINE

> <Synonyms>
Dihydrosanguinarine
 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5- i]phenanthridine
sanguinarine
dihydrosanguinarine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydrosanguinarine

> <Canonical_Smiles>
CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
3311

> <Molecular_Formula>
C20H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.100109

$$$$

  SciTegic01210910582D

 28 33  0  0  0  0            999 V2000
   14.8106   -7.4814    0.0000 C   0  0
   14.0970   -7.8922    0.0000 C   0  0
   15.5285   -7.9076    0.0000 C   0  0
   14.8246   -6.6598    0.0000 C   0  0
   14.0816   -8.7152    0.0000 C   0  0
   13.3806   -7.4674    0.0000 C   0  0
   16.2421   -7.5038    0.0000 C   0  0
   15.5214   -8.7362    0.0000 N   0  0
   15.5439   -6.2560    0.0000 C   0  0
   14.7994   -9.1414    0.0000 C   0  0
   12.6599   -7.8852    0.0000 C   0  0
   13.3861   -6.6444    0.0000 O   0  0
   16.2561   -6.6766    0.0000 C   0  0
   16.9460   -7.9230    0.0000 C   0  0
   16.2393   -9.1485    0.0000 C   0  0
   12.6682   -6.2307    0.0000 C   0  0
   16.9684   -6.2784    0.0000 C   0  0
   17.6638   -7.5136    0.0000 C   0  0
   17.6778   -6.6906    0.0000 C   0  0
   18.4392   -7.7829    0.0000 O   0  0
   18.4616   -6.4551    0.0000 O   0  0
   18.9355   -7.1253    0.0000 C   0  0
   13.3655   -9.1365    0.0000 C   0  0
   12.6528   -8.7138    0.0000 C   0  0
   12.0305   -9.2610    0.0000 O   0  0
   12.3588  -10.0218    0.0000 C   0  0
   13.1838   -9.9449    0.0000 O   0  0
   15.5529   -5.4310    0.0000 O   0  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  1  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  2  6  1  0
  9 28  1  0
M  END
> <Source_Id>
C05193
12-HYDROXYDIHYDROCHELIRUBINE

> <Synonyms>
12-Hydroxydihydrochelirubine
 12-Hydroxychelirubine
12-hydroxydihydrochelirubine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
12-Hydroxydihydrochelirubine

> <Canonical_Smiles>
COc1cc2OCOc2c3CN(C)c4c(cc(O)c5cc6OCOc6cc45)c13

> <MMDid>
3312

> <Molecular_Formula>
C21H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.105589

$$$$

  SciTegic01210910582D

 27 32  0  0  0  0            999 V2000
   15.6523  -13.4814    0.0000 C   0  0
   14.9386  -13.8922    0.0000 C   0  0
   16.3701  -13.9076    0.0000 C   0  0
   15.6663  -12.6598    0.0000 C   0  0
   14.9232  -14.7152    0.0000 C   0  0
   14.2222  -13.4674    0.0000 C   0  0
   17.0838  -13.5038    0.0000 C   0  0
   16.3631  -14.7362    0.0000 N   0  0
   16.3855  -12.2560    0.0000 C   0  0
   15.6411  -15.1414    0.0000 C   0  0
   13.5015  -13.8852    0.0000 C   0  0
   14.2277  -12.6444    0.0000 O   0  0
   17.0978  -12.6766    0.0000 C   0  0
   17.7877  -13.9230    0.0000 C   0  0
   17.0809  -15.1485    0.0000 C   0  0
   13.5099  -12.2307    0.0000 C   0  0
   17.8101  -12.2784    0.0000 C   0  0
   18.5055  -13.5136    0.0000 C   0  0
   18.5195  -12.6906    0.0000 C   0  0
   19.2809  -13.7829    0.0000 O   0  0
   19.3033  -12.4551    0.0000 O   0  0
   19.7772  -13.1253    0.0000 C   0  0
   14.2072  -15.1365    0.0000 C   0  0
   13.4945  -14.7138    0.0000 C   0  0
   12.8722  -15.2610    0.0000 O   0  0
   13.2004  -16.0218    0.0000 C   0  0
   14.0254  -15.9449    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  1  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END
> <Source_Id>
C05194
DIHYDROCHELIRUBINE

> <Synonyms>
Dihydrochelirubine
 13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine
dihydrochelirubine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydrochelirubine

> <Canonical_Smiles>
COc1cc2OCOc2c3CN(C)c4c(ccc5cc6OCOc6cc45)c13

> <MMDid>
3313

> <Molecular_Formula>
C21H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.110674

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.2172    2.7552    0.0000 N   0  0
   -0.0793    1.5172    0.0000 C   0  0  2  0  0  0
   -1.0345    2.7552    0.0000 C   0  0
    0.2172    3.4759    0.0000 C   0  0
   -0.6724    1.9414    0.0000 O   0  0
   -0.3000    0.8448    0.0000 C   0  0  1  0  0  0
   -1.0345    3.4759    0.0000 C   0  0
   -1.6552    2.3897    0.0000 N   0  0
   -0.4069    3.8379    0.0000 N   0  0
   -1.2517    1.5276    0.0000 C   0  0  1  0  0  0
   -1.0276    0.8448    0.0000 C   0  0  1  0  0  0
    0.1207    0.2724    0.0000 O   0  0
   -1.6552    3.8310    0.0000 C   0  0
   -2.2759    2.7552    0.0000 C   0  0
   -1.9172    1.7345    0.0000 C   0  0
   -1.3862    0.3379    0.0000 O   0  0
   -2.2759    3.4759    0.0000 N   0  0
   -1.6586    4.5414    0.0000 N   0  0
   -2.8931    1.2793    0.0000 O   0  0
   -2.1448    0.3414    0.0000 P   0  0
   -4.0310    1.2655    0.0000 P   0  0
   -2.8448    0.3241    0.0000 O   0  0
   -2.2034    1.1103    0.0000 O   0  0
   -2.1517   -0.3759    0.0000 O   0  0
   -4.0345   -0.2448    0.0000 O   0  0
   -4.0276    1.9828    0.0000 O   0  0
   -4.7448    1.2793    0.0000 O   0  0
   -4.0276   -1.7000    0.0000 P   0  0
   -3.2862   -1.6862    0.0000 O   0  0
   -4.0414   -2.5448    0.0000 O   0  0
   -4.7414   -1.6897    0.0000 O   0  0
   -2.6690   -1.3276    0.0000 C   0  0
   -2.0517   -1.6897    0.0000 C   0  0
   -1.1310   -1.2966    0.0000 C   0  0
   -2.0448   -2.3276    0.0000 C   0  0
   -2.0414   -1.0103    0.0000 C   0  0
   -0.5103   -1.6552    0.0000 C   0  0
   -1.1310   -0.5862    0.0000 O   0  0
    0.1034   -1.2966    0.0000 N   0  0
   -0.5103   -2.3655    0.0000 O   0  0
    0.7207   -1.6552    0.0000 C   0  0
    1.3379   -1.2966    0.0000 C   0  0
    1.9552   -1.6552    0.0000 C   0  0
    2.5759   -1.2966    0.0000 N   0  0
    1.9552   -2.3655    0.0000 O   0  0
    3.1897   -1.6552    0.0000 C   0  0
    3.8069   -1.2966    0.0000 C   0  0
    4.4207   -1.6552    0.0000 S   0  0
    5.0414   -1.2931    0.0000 C   0  0
    5.6586   -1.6517    0.0000 C   0  0
    5.0414   -0.5828    0.0000 O   0  0
    6.2724   -1.2828    0.0000 C   0  0
    5.6586   -2.3690    0.0000 C   0  0
    6.9000   -1.6517    0.0000 C   0  0
    6.2724   -2.7241    0.0000 C   0  0
    6.9000   -2.3690    0.0000 C   0  0
    7.5310   -1.2897    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 53 55  2  0
 54 56  2  0
 54 57  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C05195

> <Synonyms>
3-Hydroxybenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxybenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4cccc(O)c4

> <MMDid>
3314

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   26.7211  -26.7288    0.0000 N   0  0
   26.9077  -25.4578    0.0000 C   0  0
   25.4189  -27.2132    0.0000 C   0  0  1  0  0  0
   27.7254  -27.5599    0.0000 C   0  0
   28.1209  -24.9957    0.0000 C   0  0
   25.9166  -24.6314    0.0000 N   0  0
   24.9879  -28.5820    0.0000 C   0  0  1  0  0  0
   24.2814  -26.4178    0.0000 O   0  0
   28.9430  -27.0932    0.0000 N   0  0
   28.3119  -23.6892    0.0000 C   0  0
   26.1078  -23.3249    0.0000 C   0  0
   23.5791  -28.5820    0.0000 C   0  0  1  0  0  0
   25.7923  -29.7373    0.0000 O   0  0
   23.1392  -27.2132    0.0000 C   0  0  1  0  0  0
   27.3032  -22.8626    0.0000 N   0  0
   29.6006  -23.2004    0.0000 N   0  0
   22.7792  -29.7373    0.0000 O   0  0
   21.8283  -26.7288    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  6
 14 18  1  1
  5  9  1  0
 11 15  1  0
 12 14  1  0
M  END
> <Source_Id>
C05198
HMDB01983
M_dad_DASH_2_c
M_dad_DASH_2_e
M_dad_DASH_2_l

> <Synonyms>
5'-Deoxyadenosine
5'-Deoxyadenosine
Deoxyadenosine
Deoxyadenosine
Deoxyadenosine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5'-Deoxyadenosine

> <Canonical_Smiles>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
3315

> <Molecular_Formula>
C10H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.10184

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -0.0828   -0.1517    0.0000 C   0  0
   -0.8034   -0.5621    0.0000 C   0  0
   -0.0793    0.6828    0.0000 C   0  0
    0.6345   -0.5655    0.0000 N   0  0
   -0.8069   -1.3897    0.0000 C   0  0
   -1.5207   -0.1483    0.0000 C   0  0
    0.6345    1.1035    0.0000 C   0  0
    0.6310   -1.3966    0.0000 C   0  0
   -0.0897   -1.8103    0.0000 C   0  0
   -1.5207   -1.8069    0.0000 C   0  0
   -2.2414   -0.5621    0.0000 C   0  0
    1.3517    0.6897    0.0000 C   0  0
    0.6345    1.9310    0.0000 C   0  0
   -2.2414   -1.3897    0.0000 C   0  0
    2.0690    1.1000    0.0000 C   0  0
    1.3552    2.3448    0.0000 C   0  0
    2.0690    1.9276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
  8  9  1  0
 11 14  2  0
 16 17  1  0
M  END
> <Source_Id>
C05201
HMDB04087
RS-TETRAHYDROBENZYLISOQUINOLINE

> <Synonyms>
(R,S)-Tetrahydrobenzylisoquinoline
 (RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline
1-Benzyl-1,2,3,4-tetrahydroisoquinoline
(R,S)-tetrahydrobenzylisoquinoline

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R,S)-Tetrahydrobenzylisoquinoline

> <Canonical_Smiles>
C(C1NCCc2ccccc12)c3ccccc3

> <MMDid>
3316

> <Molecular_Formula>
C16H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.136099

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    0.5000   -0.6483    0.0000 C   0  0
    1.2138   -0.2345    0.0000 C   0  0  2  0  0  0
    0.4966   -1.4759    0.0000 C   0  0
   -0.2172   -0.2310    0.0000 C   0  0
    1.2172    0.5966    0.0000 C   0  0
    1.9310   -0.6517    0.0000 N   0  0
   -0.2172   -1.8897    0.0000 C   0  0
    1.2069   -1.8931    0.0000 C   0  0
   -0.9379   -0.6483    0.0000 C   0  0
    0.5069    1.0103    0.0000 C   0  0
    1.9276   -1.4828    0.0000 C   0  0
    2.6517   -0.2379    0.0000 C   0  0
   -0.9379   -1.4759    0.0000 C   0  0
   -1.6552   -0.2310    0.0000 O   0  0
    0.5034    1.8414    0.0000 C   0  0
   -0.2069    0.5966    0.0000 C   0  0
   -1.6552   -1.8897    0.0000 O   0  0
   -0.2172    2.2552    0.0000 C   0  0
   -0.9276    1.0035    0.0000 C   0  0
   -2.3759   -1.4759    0.0000 C   0  0
   -0.9310    1.8345    0.0000 C   0  0
   -0.2207    3.0793    0.0000 O   0  0
   -1.6517    2.2483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  6
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 21 23  1  0
  8 11  1  0
  9 13  2  0
 19 21  2  0
M  END
> <Source_Id>
C05202
HMDB06921
C05202

> <Synonyms>
3'-Hydroxy-N-methyl-(S)-coclaurine
 (S)-3'-Hydroxy-N-methylcoclaurine
(S)-3-Hydroxy-N-methylcoclaurine
3'-Hydroxy-N-methyl-(S)-coclaurine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3'-Hydroxy-N-methyl-(S)-coclaurine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O

> <MMDid>
3317

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.6172   -0.5448    0.0000 C   0  0
   -0.6172   -1.3690    0.0000 C   0  0
    0.0966   -0.1310    0.0000 C   0  0
   -1.3310   -0.1310    0.0000 C   0  0
   -1.3310   -1.7828    0.0000 C   0  0
    0.0966   -1.7828    0.0000 C   0  0
    0.0966    0.6931    0.0000 C   0  0
    0.8138   -0.5448    0.0000 N   0  0
   -2.0483   -0.5448    0.0000 C   0  0
   -2.0483   -1.3690    0.0000 C   0  0
    0.8138   -1.3690    0.0000 C   0  0
    0.8103    1.1069    0.0000 C   0  0
   -2.7621   -0.1310    0.0000 O   0  0
   -2.7621   -1.7828    0.0000 O   0  0
    1.5276    0.6931    0.0000 C   0  0
    0.8103    1.9310    0.0000 C   0  0
   -3.4759   -1.3690    0.0000 C   0  0
    2.2414    1.1069    0.0000 C   0  0
    1.5276    2.3448    0.0000 C   0  0
    2.2414    1.9310    0.0000 C   0  0
    2.9552    0.6931    0.0000 O   0  0
    2.9552    2.3448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
  8 11  1  0
  9 10  1  0
 19 20  2  0
M  END
> <Source_Id>
C05203
6-O-METHYLNORLAUDANOSOLINE

> <Synonyms>
6-O-Methylnorlaudanosoline
6-O-methylnorlaudanosoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-O-Methylnorlaudanosoline

> <Canonical_Smiles>
COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O

> <MMDid>
3318

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
   28.8637  -20.9411    0.0000 C   0  0  1  0  0  0
   27.6524  -21.6398    0.0000 C   0  0
   30.0806  -21.6282    0.0000 N   0  0
   28.8521  -19.5435    0.0000 C   0  0
   27.6641  -23.0432    0.0000 C   0  0
   26.4413  -20.9351    0.0000 C   0  0
   31.2860  -20.9120    0.0000 C   0  0
   30.0923  -23.0258    0.0000 C   0  0
   30.0575  -18.8330    0.0000 C   0  0
   26.4413  -23.7536    0.0000 C   0  0
   28.8811  -23.7362    0.0000 C   0  0
   25.2242  -21.6339    0.0000 C   0  0
   31.2687  -19.5144    0.0000 C   0  0
   30.0399  -17.4471    0.0000 C   0  0
   25.2242  -23.0491    0.0000 C   0  0
   32.3924  -18.8097    0.0000 C   0  0
   31.2337  -16.7366    0.0000 C   0  0
   32.4449  -17.4121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 17 18  1  0
M  END
> <Source_Id>
C05204

> <Synonyms>
(S)-7,8,13,14-Tetrahydroprotoberberine
 (S)-Tetrahydroprotoberberine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-7,8,13,14-Tetrahydroprotoberberine

> <Canonical_Smiles>
C1Cc2ccccc2[C@@H]3Cc4ccccc4CN13

> <MMDid>
3319

> <Molecular_Formula>
C17H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.136099

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   -0.0862   -0.2448    0.0000 C   0  0  2  0  0  0
   -0.0862    0.5621    0.0000 C   0  0
    0.6069   -0.6517    0.0000 C   0  0
   -0.7862   -0.6414    0.0000 C   0  0
    0.6069    0.1655    0.0000 C   0  0
    0.6103    0.9621    0.0000 C   0  0
   -0.7862    0.9621    0.0000 C   0  0
    1.3069   -0.2483    0.0000 C   0  0  1  0  0  0
    0.6034   -1.4552    0.0000 C   0  0
   -0.7931   -1.4448    0.0000 C   0  0
    2.0000    0.1552    0.0000 C   0  0
    1.3103    0.5552    0.0000 C   0  0
    0.6103    1.7690    0.0000 C   0  0
   -0.7862    1.7690    0.0000 C   0  0
   -1.4862    0.5552    0.0000 O   0  0
    2.0069   -0.6552    0.0000 N   0  0
   -0.0966   -1.8517    0.0000 C   0  0  1  0  0  0
   -1.4931   -1.8448    0.0000 O   0  0
   -0.0828    2.1759    0.0000 C   0  0
   -1.4862    2.1759    0.0000 O   0  0
    2.7862   -0.4414    0.0000 C   0  0
   -0.1034   -2.6621    0.0000 O   0  0
   -2.1897   -1.4379    0.0000 C   0  0
   -2.1862    1.7724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  6
 18 23  1  0
 20 24  1  0
  8 12  1  0
 10 17  1  0
 11 16  1  0
 14 19  2  0
M  END
> <Source_Id>
C05220

> <Synonyms>
5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol
 Salutaridinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol

> <Canonical_Smiles>
COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O

> <MMDid>
3320

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.4690    0.5931    0.0000 C   0  0  2  0  0  0
    0.4724    1.3966    0.0000 C   0  0  2  0  0  0
    1.1724    0.1897    0.0000 C   0  0
   -0.2207    0.1862    0.0000 O   0  0
   -0.9172    1.3966    0.0000 C   0  0
    1.1759    1.7931    0.0000 C   0  0
    1.8690    0.5931    0.0000 C   0  0
    1.1724   -0.6138    0.0000 C   0  0
   -0.9207    0.5966    0.0000 C   0  0
   -1.6138    1.8035    0.0000 C   0  0
    1.8690    1.4034    0.0000 O   0  0
    2.5655    0.1931    0.0000 C   0  0
    1.8724   -1.0172    0.0000 C   0  0
   -1.6207    0.1966    0.0000 C   0  0
   -2.3069    1.4069    0.0000 C   0  0
    2.5655   -0.6138    0.0000 C   0  0
   -2.3103    0.6034    0.0000 C   0  0
   -1.6241   -0.6103    0.0000 C   0  0
    3.2690   -1.0172    0.0000 O   0  0
   -3.0172    0.2034    0.0000 O   0  0
   -0.9276   -1.0138    0.0000 C   0  0
   -0.9241   -1.8207    0.0000 C   0  0
   -1.6276   -2.2241    0.0000 C   0  0
   -0.2241   -2.2241    0.0000 C   0  0
   -0.2138   -1.4000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C05229

> <Synonyms>
Phaseollidin hydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaseollidin hydrate

> <Canonical_Smiles>
CC(C)(O)CCc1c(O)ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc12

> <MMDid>
3321

> <Molecular_Formula>
C20H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.146725

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    0.4586    0.5345    0.0000 C   0  0  2  0  0  0
    0.4621    1.3379    0.0000 C   0  0  2  0  0  0
    1.1621    0.1310    0.0000 C   0  0
   -0.2310    0.1276    0.0000 O   0  0
   -0.9276    1.3379    0.0000 C   0  0
    1.1655    1.7345    0.0000 C   0  0
    1.8586    0.5345    0.0000 C   0  0
    1.1621   -0.6724    0.0000 C   0  0
   -0.9310    0.5379    0.0000 C   0  0
   -1.6241    1.7448    0.0000 C   0  0
    1.8586    1.3448    0.0000 O   0  0
    2.5552    0.1345    0.0000 C   0  0
    1.8621   -1.0759    0.0000 C   0  0
   -1.6310    0.1379    0.0000 C   0  0
   -2.3172    1.3483    0.0000 C   0  0
    2.5552   -0.6724    0.0000 C   0  0
   -2.3207    0.5448    0.0000 C   0  0
   -1.6345   -0.6690    0.0000 C   0  0
    3.2586   -1.0759    0.0000 O   0  0
   -3.0276    0.1448    0.0000 O   0  0
   -0.9379   -1.0724    0.0000 C   0  0
   -0.9345   -1.8793    0.0000 C   0  0
   -1.6379   -2.2828    0.0000 C   0  0
   -0.2345   -2.2828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C05230

> <Synonyms>
Phaseollidin
 (-)-Phaseollidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaseollidin

> <Canonical_Smiles>
CC(=CCc1c(O)ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc12)C

> <MMDid>
3322

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    4.1474  -10.6031    0.0000 N   0  0
    3.2625  -11.2012    0.0000 C   0  0  1  0  0  0
    5.4786  -10.6031    0.0000 C   0  0
    4.1474   -9.8320    0.0000 C   0  0
    3.0307  -11.9171    0.0000 C   0  0  1  0  0  0
    2.6335  -10.7487    0.0000 O   0  0
    5.4786   -9.8320    0.0000 C   0  0
    6.1428  -10.9943    0.0000 N   0  0
    4.8151   -9.4451    0.0000 N   0  0
    2.2527  -11.9171    0.0000 C   0  0  1  0  0  0
    3.4805  -12.5323    0.0000 O   0  0
    2.0148  -11.1908    0.0000 C   0  0  1  0  0  0
    6.1428   -9.4520    0.0000 C   0  0
    6.8098  -10.6031    0.0000 C   0  0
    1.8107  -12.5358    0.0000 O   0  0
    1.2988  -10.9701    0.0000 C   0  0
    6.8098   -9.8320    0.0000 N   0  0
    6.1393   -8.6956    0.0000 N   0  0
    1.0533  -12.4599    0.0000 P   0  0
    0.2581  -11.4570    0.0000 O   0  0
    1.1120  -11.7336    0.0000 O   0  0
    0.3098  -12.4772    0.0000 O   0  0
    1.0499  -13.2241    0.0000 O   0  0
   -0.9552  -11.4708    0.0000 P   0  0
   -0.9621  -13.1303    0.0000 O   0  0
   -0.9483  -10.5997    0.0000 O   0  0
   -1.7228  -11.4570    0.0000 O   0  0
   -0.9586  -14.6380    0.0000 P   0  0
   -0.1668  -14.6243    0.0000 O   0  0
   -0.9517  -15.3885    0.0000 O   0  0
   -1.7263  -14.6243    0.0000 O   0  0
    0.4898  -14.2401    0.0000 C   0  0
    1.1464  -14.6243    0.0000 C   0  0
    1.8072  -14.2401    0.0000 C   0  0
    1.1464  -15.3850    0.0000 C   0  0
    1.1395  -13.7807    0.0000 C   0  0
    2.4672  -14.6243    0.0000 C   0  0
    1.8072  -13.4835    0.0000 O   0  0
    3.1280  -14.2401    0.0000 N   0  0
    2.4672  -15.3850    0.0000 O   0  0
    3.7880  -14.6243    0.0000 C   0  0
    4.4447  -14.2401    0.0000 C   0  0
    5.1055  -14.6243    0.0000 C   0  0
    5.7655  -14.2401    0.0000 N   0  0
    5.1055  -15.3850    0.0000 O   0  0
    6.4263  -14.6243    0.0000 C   0  0
    7.0829  -14.2401    0.0000 C   0  0
    7.7430  -14.6243    0.0000 S   0  0
    8.4038  -14.2401    0.0000 C   0  0
    9.0603  -14.6243    0.0000 C   0  0
    8.4038  -13.4801    0.0000 O   0  0
    9.7246  -14.2401    0.0000 C   0  0  2  0  0  0
   10.3811  -14.6243    0.0000 C   0  0
    9.7266  -13.4727    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 52 54  1  1
M  END
> <Source_Id>
C05231

> <Synonyms>
L-3-Aminobutyryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-3-Aminobutyryl-CoA

> <Canonical_Smiles>
C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3323

> <Molecular_Formula>
C25H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.167979

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.3724    0.0000    0.0000 C   0  0
    0.5586    0.5414    0.0000 C   0  0
   -0.3724   -1.0793    0.0000 C   0  0
   -1.3241    0.5414    0.0000 O   0  0
    1.5103    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C05235
HMDB06961
ACETOL
M_acetol_c

> <Synonyms>
Hydroxyacetone
 Acetol
 1-Hydroxy-2-propanone
 2-Ketopropyl alcohol
 Acetone alcohol
 Pyruvinalcohol
 Pyruvic alcohol
 Methylketol
Hydroxyacetone
acetol
Acetol

> <Source>
KEGG_Compound
HMDB
BioCyc
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxyacetone

> <Canonical_Smiles>
CC(=O)CO

> <MMDid>
3324

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   -0.4310   -0.1241    0.0000 C   0  0
   -0.4310    0.6241    0.0000 C   0  0
    0.2138   -0.5000    0.0000 N   0  0
   -1.0793   -0.5000    0.0000 N   0  0
    0.8655    0.6241    0.0000 N   0  0
    0.8655   -0.1241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
M  END
> <Source_Id>
C05239
HMDB03929
CPD-54

> <Synonyms>
5-Aminoimidazole
 Aminoimidazole
 4-Aminoimidazole
5-Aminoimidazole
4-aminoimidazole

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Aminoimidazole

> <Canonical_Smiles>
Nc1cnc[nH]1

> <MMDid>
3325

> <Molecular_Formula>
C3H5N3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.048347

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.5552   -0.5034    0.0000 C   0  0
    0.1621   -0.0897    0.0000 C   0  0  1  0  0  0
   -0.5586   -1.3310    0.0000 C   0  0
   -1.2724   -0.0862    0.0000 C   0  0
    0.1655    0.7379    0.0000 C   0  0
    0.8759   -0.5103    0.0000 N   0  0
   -1.2724   -1.7448    0.0000 C   0  0
    0.1552   -1.7483    0.0000 C   0  0
   -1.9931   -0.5034    0.0000 C   0  0
    0.8793    1.1517    0.0000 C   0  0
    0.8724   -1.3379    0.0000 C   0  0
    1.5966   -0.0966    0.0000 C   0  0
   -1.9931   -1.3310    0.0000 C   0  0
   -2.7103   -0.0862    0.0000 O   0  0
    0.8897    1.9793    0.0000 C   0  0
    1.5931    0.7276    0.0000 C   0  0
   -2.7103   -1.7448    0.0000 O   0  0
    1.6103    2.3862    0.0000 C   0  0
    2.3172    1.1345    0.0000 C   0  0
   -3.4310   -1.3345    0.0000 C   0  0
    2.3241    1.9655    0.0000 C   0  0
    3.0483    2.3724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 21 22  1  0
  8 11  1  0
  9 13  2  0
 19 21  1  0
M  END
> <Source_Id>
C05243

> <Synonyms>
(R)-N-Methylcoclaurine
 (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2- methyl-7-isoquinolinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-N-Methylcoclaurine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H](Cc3ccc(O)cc3)c2cc1O

> <MMDid>
3326

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 26 31  0  0  0  0            999 V2000
   15.6523  -13.8855    0.0000 C   0  0
   14.9386  -14.2964    0.0000 C   0  0
   16.3701  -14.3118    0.0000 C   0  0
   15.6663  -13.0640    0.0000 C   0  0
   14.9232  -15.1194    0.0000 C   0  0
   14.2222  -13.8716    0.0000 C   0  0
   17.0838  -13.9080    0.0000 C   0  0
   16.3631  -15.1404    0.0000 N   0  0
   16.3855  -12.6602    0.0000 C   0  0
   15.6411  -15.5456    0.0000 C   0  0
   13.5015  -14.2893    0.0000 C   0  0
   14.2277  -13.0486    0.0000 O   0  0
   17.0978  -13.0808    0.0000 C   0  0
   17.7877  -14.3272    0.0000 C   0  0
   17.0809  -15.5526    0.0000 C   0  0
   17.8101  -12.6826    0.0000 C   0  0
   18.5055  -13.9178    0.0000 C   0  0
   18.5195  -13.0948    0.0000 C   0  0
   19.2809  -14.1870    0.0000 O   0  0
   19.3033  -12.8593    0.0000 O   0  0
   19.7772  -13.5295    0.0000 C   0  0
   14.2072  -15.5406    0.0000 C   0  0
   13.4945  -15.1179    0.0000 C   0  0
   12.8722  -15.6652    0.0000 O   0  0
   13.2004  -16.4260    0.0000 C   0  0
   14.0254  -16.3491    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 22  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
  8 10  1  0
  9 13  1  0
 11 23  1  0
 17 18  1  0
 20 21  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  END
> <Source_Id>
C05247
10-HYDROXYDIHYDROSANGUINARINE

> <Synonyms>
10-Hydroxydihydrosanguinarine
10-hydroxydihydrosanguinarine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
10-Hydroxydihydrosanguinarine

> <Canonical_Smiles>
CN1Cc2c3OCOc3cc(O)c2c4ccc5cc6OCOc6cc5c14

> <MMDid>
3327

> <Molecular_Formula>
C20H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.095024

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.9759    0.2310    0.0000 C   0  0
   -0.9793   -0.6000    0.0000 C   0  0
   -0.2552    0.6379    0.0000 N   0  0
   -1.6931    0.6414    0.0000 C   0  0
   -0.2621   -1.0172    0.0000 N   0  0
   -1.6931   -1.0172    0.0000 N   0  0
    0.4621    0.2241    0.0000 C   0  0
   -0.2517    1.4690    0.0000 O   0  0
   -2.4103    0.2310    0.0000 N   0  0
   -1.6897    1.4724    0.0000 O   0  0
    0.4586   -0.6034    0.0000 C   0  0
   -0.2655   -1.8483    0.0000 O   0  0
   -2.4103   -0.6000    0.0000 C   0  0
    1.1724    0.6379    0.0000 C   0  0
    1.1724   -0.1897    0.0000 O   0  0
    1.1655   -1.0207    0.0000 O   0  0
   -3.1310   -1.0172    0.0000 N   0  0
    1.8897    0.2276    0.0000 C   0  0
    1.1690    1.4690    0.0000 O   0  0
    2.6034    0.6379    0.0000 C   0  0
    2.6034   -0.1897    0.0000 O   0  0
    3.3207    0.2276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
  7 11  1  0
  9 13  1  0
M  END
> <Source_Id>
C05252

> <Synonyms>
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri- hydroxypropyl)-5,6,7,8-tetrahydroxypterin

> <Canonical_Smiles>
NC1=NC2=C(N(O)C(O)(C(O)C(O)CO)C(O)N2O)C(=O)N1

> <MMDid>
3328

> <Molecular_Formula>
C9H15N5O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.092065

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   -0.8931    0.3138    0.0000 C   0  0
   -0.8966   -0.5138    0.0000 C   0  0
   -0.1724    0.7241    0.0000 N   0  0
   -1.6103    0.7276    0.0000 C   0  0
   -0.1793   -0.9345    0.0000 N   0  0
   -1.6103   -0.9310    0.0000 N   0  0
    0.5448    0.3069    0.0000 C   0  0
   -2.3310    0.3138    0.0000 N   0  0
   -1.6103    1.5552    0.0000 O   0  0
    0.5414   -0.5207    0.0000 C   0  0
   -0.1828   -1.7621    0.0000 O   0  0
   -2.3310   -0.5138    0.0000 C   0  0
    1.2517    0.7241    0.0000 C   0  0
    1.2483   -0.9345    0.0000 O   0  0
   -3.0483   -0.9310    0.0000 N   0  0
    1.9690    0.3103    0.0000 C   0  0
    1.2517    1.5517    0.0000 O   0  0
    2.6862    0.7241    0.0000 C   0  0
    1.9690   -0.5138    0.0000 O   0  0
    3.4034    0.3103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
  7 10  1  0
  8 12  1  0
M  END
> <Source_Id>
C05253

> <Synonyms>
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8- dihydroxypterin

> <Canonical_Smiles>
NC1=NC2=C(NC(C(O)C(O)CO)C(O)N2O)C(=O)N1

> <MMDid>
3329

> <Molecular_Formula>
C9H15N5O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.102235

$$$$

  SciTegic01210910582D

 66 68  0  0  1  0            999 V2000
   13.1760  -11.0527    0.0000 C   0  0
   13.8905  -10.6402    0.0000 C   0  0
   14.6049  -11.0527    0.0000 C   0  0
   15.3194  -10.6402    0.0000 C   0  0
   16.0339  -11.0527    0.0000 C   0  0
   16.7484  -10.6402    0.0000 C   0  0
   17.4628  -11.0527    0.0000 C   0  0
   18.1773  -10.6402    0.0000 C   0  0
   18.8918  -11.0527    0.0000 C   0  0
   19.6062  -10.6402    0.0000 C   0  0
   20.3207  -11.0527    0.0000 C   0  0
   21.0352  -10.6402    0.0000 C   0  0
   21.7497  -11.0527    0.0000 C   0  0
    6.2774   -6.3263    0.0000 N   0  0
    5.9635   -7.6456    0.0000 C   0  0  2  0  0  0
    4.9547   -6.3263    0.0000 C   0  0
    6.2850   -5.5617    0.0000 C   0  0
    5.3425   -7.1922    0.0000 O   0  0
    5.7330   -8.3617    0.0000 C   0  0  1  0  0  0
    4.9547   -5.5617    0.0000 C   0  0
    4.2882   -6.7210    0.0000 N   0  0
    5.6178   -5.1850    0.0000 N   0  0
    4.7208   -7.6318    0.0000 C   0  0  1  0  0  0
    4.9616   -8.3617    0.0000 C   0  0  1  0  0  0
    6.1836   -8.9724    0.0000 O   0  0
    4.2882   -5.1948    0.0000 C   0  0
    3.6320   -6.3263    0.0000 C   0  0
    4.0122   -7.4116    0.0000 C   0  0
    4.5780   -8.9061    0.0000 O   0  0
    3.6320   -5.5617    0.0000 N   0  0
    4.2882   -4.4309    0.0000 N   0  0
    2.9717   -7.9043    0.0000 O   0  0
    3.7713   -8.9027    0.0000 P   0  0
    1.7642   -7.9181    0.0000 P   0  0
    3.8238   -8.1762    0.0000 O   0  0
    3.0241   -8.9165    0.0000 O   0  0
    3.7644   -9.6603    0.0000 O   0  0
    1.7642   -9.5203    0.0000 O   0  0
    1.7711   -7.1501    0.0000 O   0  0
    1.0031   -7.9043    0.0000 O   0  0
    1.7677  -11.0741    0.0000 P   0  0
    2.5597  -11.0527    0.0000 O   0  0
    1.7573  -11.9677    0.0000 O   0  0
    1.0066  -11.0561    0.0000 O   0  0
    3.2091  -10.6760    0.0000 C   0  0
    3.8728  -11.0527    0.0000 C   0  0
    4.5290  -10.6760    0.0000 C   0  0
    3.8583  -11.7268    0.0000 C   0  0
    3.8514  -10.2710    0.0000 C   0  0
    5.1817  -11.0527    0.0000 C   0  0
    4.5290   -9.9150    0.0000 O   0  0
    5.8414  -10.6760    0.0000 N   0  0
    5.1817  -11.8138    0.0000 O   0  0
    6.4941  -11.0527    0.0000 C   0  0
    7.1537  -10.6760    0.0000 C   0  0
    7.8140  -11.0527    0.0000 C   0  0
    8.4668  -10.6760    0.0000 N   0  0
    7.8140  -11.8138    0.0000 O   0  0
    9.1264  -11.0527    0.0000 C   0  0
    9.7757  -10.6725    0.0000 C   0  0
   10.4353  -11.0527    0.0000 S   0  0
   11.0811  -10.6794    0.0000 C   0  0
   11.7373  -11.0527    0.0000 C   0  0
   11.0811   -9.9219    0.0000 O   0  0
   12.3901  -10.6794    0.0000 C   0  0  1  0  0  0
   12.3901   -9.9219    0.0000 O   0  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 15 14  1  1
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 19 25  1  6
 20 26  1  0
 21 27  2  0
 23 28  1  1
 24 29  1  6
 26 30  2  0
 26 31  1  0
 28 32  1  0
 29 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  2  0
 34 38  1  0
 34 39  1  0
 34 40  2  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 47 50  1  0
 47 51  1  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 65 66  1  1
 20 22  1  0
 23 24  1  0
 27 30  1  0
  1 65  1  0
M  END
> <Source_Id>
C05258
HMDB03932

> <Synonyms>
(S)-3-Hydroxyhexadecanoyl-CoA
(S)-3-Hydroxyhexadecanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxyhexadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3330

> <Molecular_Formula>
C37H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.339795

$$$$

  SciTegic01210910582D

 66 68  0  0  0  0            999 V2000
   -0.9034    2.0690    0.0000 N   0  0
   -1.0690    1.0138    0.0000 C   0  0  2  0  0  0
   -1.6897    2.0690    0.0000 C   0  0
   -0.9000    2.5241    0.0000 C   0  0
   -1.4379    1.2828    0.0000 O   0  0
   -1.2034    0.5897    0.0000 C   0  0  1  0  0  0
   -1.6897    2.5241    0.0000 C   0  0
   -2.0828    1.8379    0.0000 N   0  0
   -1.2931    2.7552    0.0000 N   0  0
   -1.8103    1.0207    0.0000 C   0  0  1  0  0  0
   -1.6655    0.5897    0.0000 C   0  0  1  0  0  0
   -0.9414    0.2241    0.0000 O   0  0
   -2.0828    2.7483    0.0000 C   0  0
   -2.4759    2.0690    0.0000 C   0  0
   -2.2345    1.1517    0.0000 C   0  0
   -1.9000    0.2655    0.0000 O   0  0
   -2.4759    2.5241    0.0000 N   0  0
   -2.0828    3.2000    0.0000 N   0  0
   -2.8517    0.8621    0.0000 O   0  0
   -2.3793    0.2690    0.0000 P   0  0
   -3.5724    0.8552    0.0000 P   0  0
   -2.3448    0.6966    0.0000 O   0  0
   -2.8172    0.2586    0.0000 O   0  0
   -2.3724   -0.1172    0.0000 O   0  0
   -3.5724   -0.1034    0.0000 O   0  0
   -3.5793    1.2931    0.0000 O   0  0
   -4.0241    0.8621    0.0000 O   0  0
   -3.5690   -1.0241    0.0000 P   0  0
   -3.0621   -1.0241    0.0000 O   0  0
   -3.5759   -1.5552    0.0000 O   0  0
   -3.9862   -1.0241    0.0000 O   0  0
   -2.7103   -0.7897    0.0000 C   0  0
   -2.3172   -1.0138    0.0000 C   0  0
   -1.9276   -0.7897    0.0000 C   0  0
   -2.3241   -1.3690    0.0000 C   0  0
   -2.3241   -0.4828    0.0000 C   0  0
   -1.5345   -1.0138    0.0000 C   0  0
   -1.9276   -0.3379    0.0000 O   0  0
   -1.1448   -0.7897    0.0000 N   0  0
   -1.5345   -1.4621    0.0000 O   0  0
   -0.7552   -1.0138    0.0000 C   0  0
   -0.3621   -0.7897    0.0000 C   0  0
    0.0276   -1.0138    0.0000 C   0  0
    0.4172   -0.7897    0.0000 N   0  0
    0.0276   -1.4621    0.0000 O   0  0
    0.8103   -1.0138    0.0000 C   0  0
    1.2000   -0.7897    0.0000 C   0  0
    1.5931   -1.0138    0.0000 S   0  0
    1.9828   -0.7897    0.0000 C   0  0
    2.3724   -1.0138    0.0000 C   0  0
    1.9828   -0.3345    0.0000 O   0  0
    2.7897   -0.7690    0.0000 C   0  0
    3.2103   -1.0103    0.0000 C   0  0
    2.7897   -0.2828    0.0000 O   0  0
    3.6310   -0.7655    0.0000 C   0  0
    4.0517   -1.0069    0.0000 C   0  0
    4.4724   -0.7655    0.0000 C   0  0
    4.8931   -1.0069    0.0000 C   0  0
    5.3138   -0.7586    0.0000 C   0  0
    5.7310   -1.0035    0.0000 C   0  0
    6.1517   -0.7586    0.0000 C   0  0
    6.5724   -1.0000    0.0000 C   0  0
    6.9931   -0.7586    0.0000 C   0  0
    7.4138   -0.9966    0.0000 C   0  0
    7.8345   -0.7552    0.0000 C   0  0
    8.2517   -0.9966    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05259
HMDB06402

> <Synonyms>
3-Oxopalmitoyl-CoA
 3-Ketopalmitoyl-CoA
 3-Oxohexadecanoyl-CoA
3-Oxohexadecanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxopalmitoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3331

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210910582D

 64 66  0  0  1  0            999 V2000
   13.8880  -11.0525    0.0000 C   0  0
   14.6025  -10.6400    0.0000 C   0  0
   15.3169  -11.0525    0.0000 C   0  0
   16.0314  -10.6400    0.0000 C   0  0
   16.7459  -11.0525    0.0000 C   0  0
   17.4604  -10.6400    0.0000 C   0  0
   18.1748  -11.0525    0.0000 C   0  0
   18.8893  -10.6400    0.0000 C   0  0
   19.6038  -11.0525    0.0000 C   0  0
   20.3182  -10.6400    0.0000 C   0  0
   21.0327  -11.0525    0.0000 C   0  0
    6.9860   -6.3261    0.0000 N   0  0
    6.6755   -7.6453    0.0000 C   0  0  2  0  0  0
    5.6668   -6.3261    0.0000 C   0  0
    6.9894   -5.5615    0.0000 C   0  0
    6.0470   -7.1920    0.0000 O   0  0
    6.4416   -8.3615    0.0000 C   0  0  1  0  0  0
    5.6668   -5.5615    0.0000 C   0  0
    5.0002   -6.7207    0.0000 N   0  0
    6.3264   -5.1853    0.0000 N   0  0
    5.4294   -7.6315    0.0000 C   0  0  1  0  0  0
    5.6737   -8.3615    0.0000 C   0  0  1  0  0  0
    6.8922   -8.9722    0.0000 O   0  0
    5.0002   -5.1951    0.0000 C   0  0
    4.3441   -6.3261    0.0000 C   0  0
    4.7208   -7.4114    0.0000 C   0  0
    5.2824   -8.9059    0.0000 O   0  0
    4.3441   -5.5615    0.0000 N   0  0
    5.0002   -4.4312    0.0000 N   0  0
    3.6837   -7.9041    0.0000 O   0  0
    4.4800   -8.9025    0.0000 P   0  0
    2.4763   -7.9179    0.0000 P   0  0
    4.5359   -8.1759    0.0000 O   0  0
    3.7362   -8.9163    0.0000 O   0  0
    4.4731   -9.6601    0.0000 O   0  0
    2.4763   -9.5200    0.0000 O   0  0
    2.4832   -7.1499    0.0000 O   0  0
    1.7152   -7.9041    0.0000 O   0  0
    2.4797  -11.0739    0.0000 P   0  0
    3.2683  -11.0525    0.0000 O   0  0
    2.4694  -11.9675    0.0000 O   0  0
    1.7186  -11.0559    0.0000 O   0  0
    3.9177  -10.6758    0.0000 C   0  0
    4.5815  -11.0525    0.0000 C   0  0
    5.2376  -10.6758    0.0000 C   0  0
    4.5669  -11.7266    0.0000 C   0  0
    4.5600  -10.2707    0.0000 C   0  0
    5.8938  -11.0525    0.0000 C   0  0
    5.2376   -9.9147    0.0000 O   0  0
    6.5500  -10.6758    0.0000 N   0  0
    5.8938  -11.8136    0.0000 O   0  0
    7.2027  -11.0525    0.0000 C   0  0
    7.8623  -10.6758    0.0000 C   0  0
    8.5185  -11.0525    0.0000 C   0  0
    9.1754  -10.6758    0.0000 N   0  0
    8.5185  -11.8136    0.0000 O   0  0
    9.8350  -11.0525    0.0000 C   0  0
   10.4877  -10.6723    0.0000 C   0  0
   11.1440  -11.0525    0.0000 S   0  0
   11.7932  -10.6792    0.0000 C   0  0
   12.4459  -11.0525    0.0000 C   0  0
   11.7932   -9.9216    0.0000 O   0  0
   13.1022  -10.6792    0.0000 C   0  0  1  0  0  0
   13.1022   -9.9216    0.0000 O   0  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 13 12  1  1
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  2  0
 21 26  1  1
 22 27  1  6
 24 28  2  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  0
 32 37  1  0
 32 38  2  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  1  0
 45 49  1  0
 48 50  1  0
 48 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  1
 18 20  1  0
 21 22  1  0
 25 28  1  0
  1 63  1  0
M  END
> <Source_Id>
C05260
HMDB03934

> <Synonyms>
(S)-3-Hydroxytetradecanoyl-CoA
(S)-3-Hydroxytetradecanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxytetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3332

> <Molecular_Formula>
C35H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.308495

$$$$

  SciTegic01210910582D

 62 64  0  0  1  0            999 V2000
   21.8595  -15.9371    0.0000 N   0  0
   21.3179  -18.1996    0.0000 C   0  0  2  0  0  0
   19.5840  -15.9371    0.0000 C   0  0
   21.8595  -14.6221    0.0000 C   0  0
   20.2416  -17.4197    0.0000 O   0  0
   20.9248  -19.4178    0.0000 C   0  0  1  0  0  0
   19.5840  -14.6221    0.0000 C   0  0
   18.4431  -16.6011    0.0000 N   0  0
   20.7185  -13.9583    0.0000 N   0  0
   19.1779  -18.1803    0.0000 C   0  0  1  0  0  0
   19.5969  -19.4178    0.0000 C   0  0  1  0  0  0
   21.6855  -20.4751    0.0000 O   0  0
   18.4431  -13.9712    0.0000 C   0  0
   17.3150  -15.9371    0.0000 C   0  0
   17.9597  -17.7936    0.0000 C   0  0
   18.9265  -20.3525    0.0000 O   0  0
   17.3150  -14.6221    0.0000 N   0  0
   18.4366  -12.6690    0.0000 N   0  0
   16.1805  -18.6379    0.0000 O   0  0
   17.5406  -20.3461    0.0000 P   0  0
   14.1050  -18.6637    0.0000 P   0  0
   17.5738  -19.1085    0.0000 O   0  0
   16.2708  -20.3783    0.0000 O   0  0
   17.5342  -21.6547    0.0000 O   0  0
   14.1050  -21.4161    0.0000 O   0  0
   14.0479  -17.3487    0.0000 O   0  0
   12.7964  -18.6379    0.0000 O   0  0
   14.1113  -24.0719    0.0000 P   0  0
   15.4714  -24.0397    0.0000 O   0  0
   14.0921  -25.6060    0.0000 O   0  0
   12.8028  -24.0461    0.0000 O   0  0
   16.5930  -23.3950    0.0000 C   0  0
   17.7146  -24.0461    0.0000 C   0  0
   18.8428  -23.3950    0.0000 C   0  0
   17.7404  -25.0839    0.0000 C   0  0
   17.6888  -22.6989    0.0000 C   0  0
   19.9707  -24.0461    0.0000 C   0  0
   18.8428  -22.0930    0.0000 O   0  0
   21.0989  -23.3950    0.0000 N   0  0
   19.9707  -25.3483    0.0000 O   0  0
   22.2268  -24.0461    0.0000 C   0  0
   23.3550  -23.3950    0.0000 C   0  0
   24.4829  -24.0461    0.0000 C   0  0
   25.6045  -23.3950    0.0000 N   0  0
   24.4829  -25.3483    0.0000 O   0  0
   26.7326  -24.0461    0.0000 C   0  0
   27.8606  -23.3950    0.0000 C   0  0
   28.9887  -24.0461    0.0000 S   0  0
   30.1103  -23.3886    0.0000 C   0  0
   31.2383  -24.0397    0.0000 C   0  0
   30.1167  -22.0930    0.0000 O   0  0
   32.3664  -23.3886    0.0000 C   0  0  2  0  0  0
   33.4944  -24.0397    0.0000 C   0  0
   32.3535  -22.0930    0.0000 O   0  0
   34.6160  -23.3886    0.0000 C   0  0
   34.6160  -22.0930    0.0000 C   0  0
   35.7441  -21.4419    0.0000 C   0  0
   35.7441  -20.1399    0.0000 C   0  0
   34.6160  -19.4889    0.0000 C   0  0
   33.4944  -20.1399    0.0000 C   0  0
   32.3664  -19.4889    0.0000 C   0  0
   31.2383  -20.1399    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  1
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05262
HMDB03936

> <Synonyms>
(S)-3-Hydroxydodecanoyl-CoA
(S)-3-Hydroxydodecanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxydodecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3333

> <Molecular_Formula>
C33H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
965.277195

$$$$

  SciTegic01210910582D

 62 64  0  0  1  0            999 V2000
   -0.2517    2.5586    0.0000 N   0  0
   -0.5414    1.3483    0.0000 C   0  0  2  0  0  0
   -1.4690    2.5586    0.0000 C   0  0
   -0.2517    3.2621    0.0000 C   0  0
   -1.1172    1.7655    0.0000 O   0  0
   -0.7517    0.6966    0.0000 C   0  0  1  0  0  0
   -1.4690    3.2621    0.0000 C   0  0
   -2.0793    2.2034    0.0000 N   0  0
   -0.8621    3.6172    0.0000 N   0  0
   -1.6862    1.3586    0.0000 C   0  0  1  0  0  0
   -1.4621    0.6966    0.0000 C   0  0  1  0  0  0
   -0.3448    0.1310    0.0000 O   0  0
   -2.0793    3.6103    0.0000 C   0  0
   -2.6828    2.5586    0.0000 C   0  0
   -2.3379    1.5655    0.0000 C   0  0
   -1.8207    0.1966    0.0000 O   0  0
   -2.6828    3.2621    0.0000 N   0  0
   -2.0828    4.3069    0.0000 N   0  0
   -3.2897    1.1138    0.0000 O   0  0
   -2.5621    0.2000    0.0000 P   0  0
   -4.4000    1.1000    0.0000 P   0  0
   -2.5069    0.8621    0.0000 O   0  0
   -3.2414    0.1828    0.0000 O   0  0
   -2.5655   -0.5000    0.0000 O   0  0
   -4.4000   -0.3724    0.0000 O   0  0
   -4.3931    1.8035    0.0000 O   0  0
   -5.1000    1.1138    0.0000 O   0  0
   -4.3966   -1.7931    0.0000 P   0  0
   -3.6690   -1.7759    0.0000 O   0  0
   -4.4069   -2.6138    0.0000 O   0  0
   -5.0966   -1.7793    0.0000 O   0  0
   -3.0690   -1.4310    0.0000 C   0  0
   -2.4690   -1.7793    0.0000 C   0  0
   -1.8655   -1.4310    0.0000 C   0  0
   -2.4552   -2.3345    0.0000 C   0  0
   -2.4828   -1.0586    0.0000 C   0  0
   -1.2621   -1.7793    0.0000 C   0  0
   -1.8655   -0.7345    0.0000 O   0  0
   -0.6586   -1.4310    0.0000 N   0  0
   -1.2621   -2.4759    0.0000 O   0  0
   -0.0552   -1.7793    0.0000 C   0  0
    0.5483   -1.4310    0.0000 C   0  0
    1.1517   -1.7793    0.0000 C   0  0
    1.7517   -1.4310    0.0000 N   0  0
    1.1517   -2.4759    0.0000 O   0  0
    2.3552   -1.7793    0.0000 C   0  0
    2.9586   -1.4310    0.0000 C   0  0
    3.5621   -1.7793    0.0000 S   0  0
    4.1621   -1.4276    0.0000 C   0  0
    4.7655   -1.7759    0.0000 C   0  0
    4.1655   -0.7345    0.0000 O   0  0
    5.3690   -1.4276    0.0000 C   0  0
    5.9724   -1.7759    0.0000 C   0  0
    5.3621   -0.7345    0.0000 O   0  0
    6.5724   -1.4276    0.0000 C   0  0
    6.5724   -0.7345    0.0000 C   0  0
    7.1759   -0.3862    0.0000 C   0  0
    7.1759    0.3103    0.0000 C   0  0
    6.5724    0.6586    0.0000 C   0  0
    5.9724    0.3103    0.0000 C   0  0
    5.3690    0.6586    0.0000 C   0  0
    4.7655    0.3103    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05263
HMDB03937

> <Synonyms>
3-Oxododecanoyl-CoA
3-Oxododecanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxododecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3334

> <Molecular_Formula>
C33H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.261545

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   15.2809  -11.0939    0.0000 C   0  0
   15.9953  -10.6814    0.0000 C   0  0
   14.5664  -10.6814    0.0000 C   0  0  1  0  0  0
   16.7098  -11.0939    0.0000 C   0  0
   17.4243  -10.6814    0.0000 C   0  0
   18.1388  -11.0939    0.0000 C   0  0
   18.8532  -10.6814    0.0000 C   0  0
    8.4503   -6.3316    0.0000 N   0  0
    8.1363   -7.6551    0.0000 C   0  0  2  0  0  0
    7.1276   -6.3316    0.0000 C   0  0
    8.4538   -5.5671    0.0000 C   0  0
    7.5112   -7.1941    0.0000 O   0  0
    7.9059   -8.3637    0.0000 C   0  0  1  0  0  0
    7.1276   -5.5671    0.0000 C   0  0
    6.4645   -6.7228    0.0000 N   0  0
    7.7906   -5.1835    0.0000 N   0  0
    6.8936   -7.6371    0.0000 C   0  0  1  0  0  0
    7.1345   -8.3637    0.0000 C   0  0  1  0  0  0
    8.3565   -8.9742    0.0000 O   0  0
    6.4645   -5.1904    0.0000 C   0  0
    5.8083   -6.3316    0.0000 C   0  0
    6.1850   -7.4177    0.0000 C   0  0
    6.7467   -8.9115    0.0000 O   0  0
    5.8083   -5.5671    0.0000 N   0  0
    6.4645   -4.4374    0.0000 N   0  0
    5.1480   -7.9061    0.0000 O   0  0
    5.9443   -8.9046    0.0000 P   0  0
    3.9405   -7.9199    0.0000 P   0  0
    6.0001   -8.1780    0.0000 O   0  0
    5.2004   -8.9184    0.0000 O   0  0
    5.9374   -9.6656    0.0000 O   0  0
    3.9405   -9.5221    0.0000 O   0  0
    3.9474   -7.1520    0.0000 O   0  0
    3.1794   -7.9061    0.0000 O   0  0
    3.9440  -11.0760    0.0000 P   0  0
    4.7326  -11.0546    0.0000 O   0  0
    3.9336  -11.9695    0.0000 O   0  0
    3.1829  -11.0581    0.0000 O   0  0
    5.3819  -10.6814    0.0000 C   0  0
    6.0415  -11.0546    0.0000 C   0  0
    6.7018  -10.6814    0.0000 C   0  0
    6.0311  -11.7322    0.0000 C   0  0
    6.0242  -10.2763    0.0000 C   0  0
    7.3581  -11.0546    0.0000 C   0  0
    6.7018   -9.9203    0.0000 O   0  0
    8.0142  -10.6814    0.0000 N   0  0
    7.3581  -11.8156    0.0000 O   0  0
    8.6669  -11.0546    0.0000 C   0  0
    9.3266  -10.6814    0.0000 C   0  0
    9.9828  -11.0546    0.0000 C   0  0
   10.6355  -10.6814    0.0000 N   0  0
    9.9828  -11.8156    0.0000 O   0  0
   11.2992  -11.0546    0.0000 C   0  0
   11.9520  -10.6779    0.0000 C   0  0
   12.6082  -11.0546    0.0000 S   0  0
   13.2574  -10.6814    0.0000 C   0  0
   13.9102  -11.0546    0.0000 C   0  0
   13.2574   -9.9272    0.0000 O   0  0
   14.5664   -9.9272    0.0000 O   0  0
   19.5677  -11.0939    0.0000 C   0  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
  4  5  1  0
  9  8  1  1
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  6
 14 20  1  0
 15 21  2  0
 17 22  1  1
 18 23  1  6
 20 24  2  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
 28 33  1  0
 28 34  2  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  2  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 41 44  1  0
 41 45  1  0
 44 46  1  0
 44 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 57  3  1  0
  3 59  1  1
 14 16  1  0
 17 18  1  0
 21 24  1  0
  1  3  1  0
  7 60  1  0
M  END
> <Source_Id>
C05264

> <Synonyms>
(S)-Hydroxydecanoyl-CoA
 (S)-3-Hydroxydecanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Hydroxydecanoyl-CoA

> <Canonical_Smiles>
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3335

> <Molecular_Formula>
C31H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.245895

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   -0.1862    2.2552    0.0000 N   0  0
   -0.4241    1.2517    0.0000 C   0  0  2  0  0  0
   -1.1966    2.2552    0.0000 C   0  0
   -0.1862    2.8414    0.0000 C   0  0
   -0.9069    1.5966    0.0000 O   0  0
   -0.6000    0.7069    0.0000 C   0  0  1  0  0  0
   -1.1966    2.8414    0.0000 C   0  0
   -1.7035    1.9586    0.0000 N   0  0
   -0.6931    3.1345    0.0000 N   0  0
   -1.3724    1.2586    0.0000 C   0  0  1  0  0  0
   -1.1931    0.7069    0.0000 C   0  0  1  0  0  0
   -0.2621    0.2379    0.0000 O   0  0
   -1.7035    3.1310    0.0000 C   0  0
   -2.2034    2.2552    0.0000 C   0  0
   -1.9172    1.4276    0.0000 C   0  0
   -1.4897    0.2897    0.0000 O   0  0
   -2.2034    2.8414    0.0000 N   0  0
   -1.7103    3.7069    0.0000 N   0  0
   -2.7103    1.0517    0.0000 O   0  0
   -2.1034    0.2931    0.0000 P   0  0
   -3.6310    1.0448    0.0000 P   0  0
   -2.0586    0.8448    0.0000 O   0  0
   -2.6690    0.2828    0.0000 O   0  0
   -2.1103   -0.2862    0.0000 O   0  0
   -3.6310   -0.1793    0.0000 O   0  0
   -3.6310    1.6310    0.0000 O   0  0
   -4.2138    1.0517    0.0000 O   0  0
   -3.6310   -1.3621    0.0000 P   0  0
   -2.9966   -1.3621    0.0000 O   0  0
   -3.6276   -1.9414    0.0000 O   0  0
   -4.3000   -1.3655    0.0000 O   0  0
   -2.5276   -1.0621    0.0000 C   0  0
   -2.0276   -1.3517    0.0000 C   0  0
   -1.5276   -1.0586    0.0000 C   0  0
   -2.0103   -1.8379    0.0000 C   0  0
   -2.0379   -0.7517    0.0000 C   0  0
   -1.0241   -1.3517    0.0000 C   0  0
   -1.5276   -0.4828    0.0000 O   0  0
   -0.5241   -1.0586    0.0000 N   0  0
   -1.0241   -1.9310    0.0000 O   0  0
   -0.0207   -1.3517    0.0000 C   0  0
    0.4793   -1.0586    0.0000 C   0  0
    0.9793   -1.3517    0.0000 C   0  0
    1.4828   -1.0586    0.0000 N   0  0
    0.9793   -1.9310    0.0000 O   0  0
    1.9862   -1.3517    0.0000 C   0  0
    2.4862   -1.0586    0.0000 C   0  0
    2.9828   -1.3483    0.0000 S   0  0
    3.4862   -1.0586    0.0000 C   0  0
    3.9862   -1.3483    0.0000 C   0  0
    3.4862   -0.4828    0.0000 O   0  0
    4.4862   -1.0586    0.0000 C   0  0
    4.9897   -1.3483    0.0000 C   0  0
    4.4862   -0.4828    0.0000 O   0  0
    5.4897   -1.0586    0.0000 C   0  0
    5.9897   -1.3483    0.0000 C   0  0
    6.4897   -1.0586    0.0000 C   0  0
    6.9931   -1.3483    0.0000 C   0  0
    7.4828   -1.0586    0.0000 C   0  0
    7.9759   -1.3448    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05265
HMDB03939

> <Synonyms>
3-Oxodecanoyl-CoA
3-Oxodecanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxodecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3336

> <Molecular_Formula>
C31H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.230245

$$$$

  SciTegic01210910582D

 58 60  0  0  0  0            999 V2000
    0.0621    2.3379    0.0000 N   0  0
   -0.1931    1.2759    0.0000 C   0  0  2  0  0  0
   -1.0069    2.3379    0.0000 C   0  0
    0.0655    2.9552    0.0000 C   0  0
   -0.6966    1.6448    0.0000 O   0  0
   -0.3793    0.7034    0.0000 C   0  0  1  0  0  0
   -1.0069    2.9552    0.0000 C   0  0
   -1.5448    2.0241    0.0000 N   0  0
   -0.4690    3.2621    0.0000 N   0  0
   -1.1966    1.2862    0.0000 C   0  0  1  0  0  0
   -1.0000    0.7034    0.0000 C   0  0  1  0  0  0
   -0.0172    0.2069    0.0000 O   0  0
   -1.5448    3.2552    0.0000 C   0  0
   -2.0759    2.3379    0.0000 C   0  0
   -1.7655    1.4621    0.0000 C   0  0
   -1.3103    0.2621    0.0000 O   0  0
   -2.0759    2.9552    0.0000 N   0  0
   -1.5448    3.8655    0.0000 N   0  0
   -2.6000    1.0690    0.0000 O   0  0
   -1.9586    0.2690    0.0000 P   0  0
   -3.5759    1.0586    0.0000 P   0  0
   -1.9172    0.8483    0.0000 O   0  0
   -2.5586    0.2552    0.0000 O   0  0
   -1.9690   -0.3448    0.0000 O   0  0
   -3.5759   -0.2345    0.0000 O   0  0
   -3.5724    1.6724    0.0000 O   0  0
   -4.1897    1.0690    0.0000 O   0  0
   -3.5759   -1.4828    0.0000 P   0  0
   -2.9345   -1.4655    0.0000 O   0  0
   -3.5793   -2.2000    0.0000 O   0  0
   -4.1862   -1.4690    0.0000 O   0  0
   -2.4103   -1.1655    0.0000 C   0  0
   -1.8793   -1.4655    0.0000 C   0  0
   -1.3517   -1.1655    0.0000 C   0  0
   -1.8897   -2.0103    0.0000 C   0  0
   -1.8931   -0.8379    0.0000 C   0  0
   -0.8207   -1.4655    0.0000 C   0  0
   -1.3517   -0.5517    0.0000 O   0  0
   -0.2931   -1.1655    0.0000 N   0  0
   -0.8207   -2.0793    0.0000 O   0  0
    0.2345   -1.4655    0.0000 C   0  0
    0.7690   -1.1655    0.0000 C   0  0
    1.2966   -1.4655    0.0000 C   0  0
    1.8207   -1.1655    0.0000 N   0  0
    1.2966   -2.0793    0.0000 O   0  0
    2.3552   -1.4655    0.0000 C   0  0
    2.8793   -1.1621    0.0000 C   0  0
    3.4103   -1.4655    0.0000 S   0  0
    3.9310   -1.1655    0.0000 C   0  0
    4.4552   -1.4655    0.0000 C   0  0
    3.9276   -0.5586    0.0000 O   0  0
    4.9862   -1.1655    0.0000 C   0  0  2  0  0  0
    5.6172   -1.4655    0.0000 C   0  0
    4.9862   -0.5586    0.0000 O   0  0
    6.2310   -1.1069    0.0000 C   0  0
    6.8517   -1.4655    0.0000 C   0  0
    7.4690   -1.1069    0.0000 C   0  0
    8.0862   -1.4655    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  1
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05266

> <Synonyms>
(S)-Hydroxyoctanoyl-CoA
 (S)-3-Hydroxyoctanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Hydroxyoctanoyl-CoA

> <Canonical_Smiles>
CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3337

> <Molecular_Formula>
C29H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.214595

$$$$

  SciTegic01210910582D

 58 60  0  0  0  0            999 V2000
    0.0897    2.4310    0.0000 N   0  0
   -0.1759    1.3310    0.0000 C   0  0  2  0  0  0
   -1.0207    2.4310    0.0000 C   0  0
    0.0931    3.0724    0.0000 C   0  0
   -0.7000    1.7103    0.0000 O   0  0
   -0.3655    0.7345    0.0000 C   0  0  1  0  0  0
   -1.0207    3.0724    0.0000 C   0  0
   -1.5793    2.1069    0.0000 N   0  0
   -0.4655    3.3966    0.0000 N   0  0
   -1.2172    1.3379    0.0000 C   0  0  1  0  0  0
   -1.0172    0.7345    0.0000 C   0  0  1  0  0  0
    0.0069    0.2207    0.0000 O   0  0
   -1.5793    3.3931    0.0000 C   0  0
   -2.1276    2.4310    0.0000 C   0  0
   -1.8069    1.5241    0.0000 C   0  0
   -1.3414    0.2759    0.0000 O   0  0
   -2.1276    3.0724    0.0000 N   0  0
   -1.5793    4.0276    0.0000 N   0  0
   -2.6828    1.1138    0.0000 O   0  0
   -2.0138    0.2828    0.0000 P   0  0
   -3.6931    1.1035    0.0000 P   0  0
   -1.9655    0.8862    0.0000 O   0  0
   -2.6345    0.2690    0.0000 O   0  0
   -2.0207   -0.3586    0.0000 O   0  0
   -3.6931   -0.2414    0.0000 O   0  0
   -3.6862    1.7448    0.0000 O   0  0
   -4.3310    1.1138    0.0000 O   0  0
   -3.6897   -1.5379    0.0000 P   0  0
   -3.0276   -1.5241    0.0000 O   0  0
   -3.6966   -2.2897    0.0000 O   0  0
   -4.3276   -1.5276    0.0000 O   0  0
   -2.4793   -1.2103    0.0000 C   0  0
   -1.9276   -1.5241    0.0000 C   0  0
   -1.3793   -1.2103    0.0000 C   0  0
   -1.9379   -2.0897    0.0000 C   0  0
   -1.9448   -0.8690    0.0000 C   0  0
   -0.8310   -1.5241    0.0000 C   0  0
   -1.3793   -0.5724    0.0000 O   0  0
   -0.2759   -1.2103    0.0000 N   0  0
   -0.8310   -2.1586    0.0000 O   0  0
    0.2724   -1.5241    0.0000 C   0  0
    0.8207   -1.2103    0.0000 C   0  0
    1.3690   -1.5241    0.0000 C   0  0
    1.9172   -1.2103    0.0000 N   0  0
    1.3690   -2.1586    0.0000 O   0  0
    2.4724   -1.5241    0.0000 C   0  0
    3.0207   -1.2069    0.0000 C   0  0
    3.5690   -1.5241    0.0000 S   0  0
    4.1138   -1.2103    0.0000 C   0  0
    4.6621   -1.5241    0.0000 C   0  0
    4.1138   -0.5793    0.0000 O   0  0
    5.2103   -1.2103    0.0000 C   0  0
    5.7586   -1.5241    0.0000 C   0  0
    5.2103   -0.5793    0.0000 O   0  0
    6.3035   -1.2103    0.0000 C   0  0
    6.8517   -1.5241    0.0000 C   0  0
    7.3966   -1.2103    0.0000 C   0  0
    7.9448   -1.5241    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05267
HMDB03941

> <Synonyms>
3-Oxooctanoyl-CoA
3-Oxooctanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxooctanoyl-CoA

> <Canonical_Smiles>
CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3338

> <Molecular_Formula>
C29H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.198945

$$$$

  SciTegic01210910582D

 56 58  0  0  0  0            999 V2000
    0.4000    2.6207    0.0000 N   0  0
    0.1103    1.4069    0.0000 C   0  0  1  0  0  0
   -0.8207    2.6207    0.0000 C   0  0
    0.4034    3.3241    0.0000 C   0  0
   -0.1069    0.7517    0.0000 C   0  0  1  0  0  0
   -0.4655    1.8241    0.0000 O   0  0
   -0.8207    3.3241    0.0000 C   0  0
   -1.4310    2.2621    0.0000 N   0  0
   -0.2103    3.6793    0.0000 N   0  0
   -0.8138    0.7517    0.0000 C   0  0  1  0  0  0
    0.3103    0.1862    0.0000 O   0  0
   -1.0379    1.4207    0.0000 C   0  0  1  0  0  0
   -1.4310    3.6724    0.0000 C   0  0
   -2.0379    2.6207    0.0000 C   0  0
   -1.1690    0.2448    0.0000 O   0  0
   -1.6897    1.6207    0.0000 C   0  0
   -2.0379    3.3241    0.0000 N   0  0
   -1.4310    4.3724    0.0000 N   0  0
   -1.9103    0.2517    0.0000 P   0  0
   -2.6414    1.1690    0.0000 O   0  0
   -1.8586    0.9172    0.0000 O   0  0
   -2.5966    0.2379    0.0000 O   0  0
   -1.9172   -0.4483    0.0000 O   0  0
   -3.7552    1.1552    0.0000 P   0  0
   -3.7552   -0.3207    0.0000 O   0  0
   -3.7483    1.8621    0.0000 O   0  0
   -4.4552    1.1690    0.0000 O   0  0
   -3.7517   -1.7414    0.0000 P   0  0
   -3.0276   -1.7276    0.0000 O   0  0
   -3.7586   -2.5690    0.0000 O   0  0
   -4.4517   -1.7310    0.0000 O   0  0
   -2.4276   -1.3828    0.0000 C   0  0
   -1.8172   -1.7276    0.0000 C   0  0
   -1.2138   -1.3828    0.0000 C   0  0
   -1.8276   -2.3483    0.0000 C   0  0
   -1.8345   -1.0069    0.0000 C   0  0
   -0.6069   -1.7276    0.0000 C   0  0
   -1.2138   -0.6828    0.0000 O   0  0
   -0.0069   -1.3828    0.0000 N   0  0
   -0.6069   -2.4276    0.0000 O   0  0
    0.5966   -1.7276    0.0000 C   0  0
    1.2034   -1.3828    0.0000 C   0  0
    1.8103   -1.7276    0.0000 C   0  0
    2.4103   -1.3828    0.0000 N   0  0
    1.8103   -2.4276    0.0000 O   0  0
    3.0172   -1.7276    0.0000 C   0  0
    3.6172   -1.3793    0.0000 C   0  0
    4.2241   -1.7276    0.0000 S   0  0
    4.8207   -1.3828    0.0000 C   0  0
    5.4241   -1.7276    0.0000 C   0  0
    4.8207   -0.6897    0.0000 O   0  0
    6.0241   -1.3828    0.0000 C   0  0  2  0  0  0
    6.6241   -1.7276    0.0000 C   0  0
    6.0241   -0.6897    0.0000 O   0  0
    7.2207   -1.3793    0.0000 C   0  0
    7.8207   -1.7241    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  1
 53 55  1  0
 55 56  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05268
HMDB03942

> <Synonyms>
(S)-Hydroxyhexanoyl-CoA
 (S)-3-Hydroxyhexanoyl-CoA
(S)-Hydroxyhexanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Hydroxyhexanoyl-CoA

> <Canonical_Smiles>
CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3339

> <Molecular_Formula>
C27H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.183295

$$$$

  SciTegic01210910582D

 56 58  0  0  0  0            999 V2000
    0.4000    2.6276    0.0000 N   0  0
    0.1172    1.4138    0.0000 C   0  0  1  0  0  0
   -0.8207    2.6276    0.0000 C   0  0
    0.4034    3.3310    0.0000 C   0  0
   -0.1000    0.7483    0.0000 C   0  0  1  0  0  0
   -0.4655    1.8276    0.0000 O   0  0
   -0.8207    3.3310    0.0000 C   0  0
   -1.4345    2.2690    0.0000 N   0  0
   -0.2000    3.6897    0.0000 N   0  0
   -0.8138    0.7483    0.0000 C   0  0  1  0  0  0
    0.3103    0.1897    0.0000 O   0  0
   -1.0379    1.4172    0.0000 C   0  0  1  0  0  0
   -1.4345    3.6828    0.0000 C   0  0
   -2.0379    2.6276    0.0000 C   0  0
   -1.1724    0.2517    0.0000 O   0  0
   -1.6897    1.6276    0.0000 C   0  0
   -2.0379    3.3310    0.0000 N   0  0
   -1.4345    4.3793    0.0000 N   0  0
   -1.9138    0.2552    0.0000 P   0  0
   -2.6414    1.1793    0.0000 O   0  0
   -1.8966    0.9241    0.0000 O   0  0
   -2.5966    0.2379    0.0000 O   0  0
   -1.9207   -0.4483    0.0000 O   0  0
   -3.7621    1.1586    0.0000 P   0  0
   -3.7621   -0.3172    0.0000 O   0  0
   -3.7517    1.8655    0.0000 O   0  0
   -4.4621    1.1793    0.0000 O   0  0
   -3.7586   -1.7448    0.0000 P   0  0
   -3.0310   -1.7345    0.0000 O   0  0
   -3.7690   -2.5724    0.0000 O   0  0
   -4.4586   -1.7379    0.0000 O   0  0
   -2.4276   -1.3828    0.0000 C   0  0
   -1.8207   -1.7345    0.0000 C   0  0
   -1.2103   -1.3828    0.0000 C   0  0
   -1.8310   -2.3552    0.0000 C   0  0
   -1.8379   -1.0103    0.0000 C   0  0
   -0.6103   -1.7345    0.0000 C   0  0
   -1.2103   -0.6828    0.0000 O   0  0
    0.0000   -1.3828    0.0000 N   0  0
   -0.6103   -2.4310    0.0000 O   0  0
    0.6034   -1.7345    0.0000 C   0  0
    1.2069   -1.3828    0.0000 C   0  0
    1.8138   -1.7345    0.0000 C   0  0
    2.4207   -1.3828    0.0000 N   0  0
    1.8138   -2.4310    0.0000 O   0  0
    3.0241   -1.7345    0.0000 C   0  0
    3.6345   -1.3828    0.0000 C   0  0
    4.2379   -1.7345    0.0000 S   0  0
    4.8310   -1.3862    0.0000 C   0  0
    5.4241   -1.7345    0.0000 C   0  0
    4.8310   -0.6966    0.0000 O   0  0
    6.0276   -1.3862    0.0000 C   0  0
    6.6207   -1.7345    0.0000 C   0  0
    6.0276   -0.6966    0.0000 O   0  0
    7.2207   -1.3862    0.0000 C   0  0
    7.8138   -1.7345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05269

> <Synonyms>
3-Oxohexanoyl-CoA
 3-Ketohexanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxohexanoyl-CoA

> <Canonical_Smiles>
CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3340

> <Molecular_Formula>
C27H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.167645

$$$$

  SciTegic01210910582D

 55 57  0  0  0  0            999 V2000
    0.5103    2.6103    0.0000 N   0  0
    0.2207    1.3931    0.0000 C   0  0  1  0  0  0
   -0.7103    2.6103    0.0000 C   0  0
    0.5138    3.3138    0.0000 C   0  0
    0.0103    0.7379    0.0000 C   0  0  1  0  0  0
   -0.3552    1.8138    0.0000 O   0  0
   -0.7103    3.3138    0.0000 C   0  0
   -1.3241    2.2517    0.0000 N   0  0
   -0.0966    3.6690    0.0000 N   0  0
   -0.7034    0.7379    0.0000 C   0  0  1  0  0  0
    0.4207    0.1724    0.0000 O   0  0
   -0.9276    1.4034    0.0000 C   0  0  1  0  0  0
   -1.3241    3.6621    0.0000 C   0  0
   -1.9276    2.6103    0.0000 C   0  0
   -1.0586    0.2379    0.0000 O   0  0
   -1.5759    1.6103    0.0000 C   0  0
   -1.9276    3.3138    0.0000 N   0  0
   -1.3241    4.3621    0.0000 N   0  0
   -1.8000    0.2448    0.0000 P   0  0
   -2.5345    1.1552    0.0000 O   0  0
   -1.7517    0.9069    0.0000 O   0  0
   -2.4862    0.2276    0.0000 O   0  0
   -1.8069   -0.4586    0.0000 O   0  0
   -3.6483    1.1448    0.0000 P   0  0
   -3.6483   -0.3345    0.0000 O   0  0
   -3.6448    1.8517    0.0000 O   0  0
   -4.3483    1.1552    0.0000 O   0  0
   -3.6483   -1.7552    0.0000 P   0  0
   -2.9172   -1.7414    0.0000 O   0  0
   -3.6552   -2.5828    0.0000 O   0  0
   -4.3448   -1.7448    0.0000 O   0  0
   -2.3138   -1.3966    0.0000 C   0  0
   -1.7103   -1.7414    0.0000 C   0  0
   -1.1035   -1.3966    0.0000 C   0  0
   -1.7207   -2.3655    0.0000 C   0  0
   -1.7241   -1.0207    0.0000 C   0  0
   -0.5000   -1.7414    0.0000 C   0  0
   -1.1035   -0.6931    0.0000 O   0  0
    0.1034   -1.3966    0.0000 N   0  0
   -0.5000   -2.4414    0.0000 O   0  0
    0.7103   -1.7414    0.0000 C   0  0
    1.3138   -1.3966    0.0000 C   0  0
    1.9207   -1.7414    0.0000 C   0  0
    2.5241   -1.3966    0.0000 N   0  0
    1.9207   -2.4414    0.0000 O   0  0
    3.1276   -1.7414    0.0000 C   0  0
    3.7345   -1.3931    0.0000 C   0  0
    4.3345   -1.7414    0.0000 S   0  0
    4.9310   -1.3966    0.0000 C   0  0
    5.5345   -1.7414    0.0000 C   0  0
    4.9276   -0.7000    0.0000 O   0  0
    6.1310   -1.3966    0.0000 C   0  0
    6.7345   -1.7414    0.0000 C   0  0
    7.3276   -1.3966    0.0000 C   0  0
    7.9276   -1.7414    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05270
HMDB02845

> <Synonyms>
Hexanoyl-CoA
Hexanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexanoyl-CoA

> <Canonical_Smiles>
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3341

> <Molecular_Formula>
C27H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.18838

$$$$

  SciTegic01210910582D

 55 57  0  0  0  0            999 V2000
    0.5103    2.6069    0.0000 N   0  0
    0.2207    1.3931    0.0000 C   0  0  1  0  0  0
   -0.7103    2.6069    0.0000 C   0  0
    0.5103    3.3103    0.0000 C   0  0
    0.0034    0.7379    0.0000 C   0  0  1  0  0  0
   -0.3552    1.8138    0.0000 O   0  0
   -0.7103    3.3103    0.0000 C   0  0
   -1.3241    2.2483    0.0000 N   0  0
   -0.1000    3.6655    0.0000 N   0  0
   -0.7034    0.7379    0.0000 C   0  0  1  0  0  0
    0.4207    0.1724    0.0000 O   0  0
   -0.9276    1.4069    0.0000 C   0  0  1  0  0  0
   -1.3241    3.6586    0.0000 C   0  0
   -1.9276    2.6069    0.0000 C   0  0
   -1.0586    0.2345    0.0000 O   0  0
   -1.5793    1.6103    0.0000 C   0  0
   -1.9276    3.3103    0.0000 N   0  0
   -1.3241    4.3586    0.0000 N   0  0
   -1.8000    0.2414    0.0000 P   0  0
   -2.5345    1.1552    0.0000 O   0  0
   -1.7517    0.9069    0.0000 O   0  0
   -2.4862    0.2241    0.0000 O   0  0
   -1.8069   -0.4586    0.0000 O   0  0
   -3.6448    1.1448    0.0000 P   0  0
   -3.6448   -0.3345    0.0000 O   0  0
   -3.6379    1.8517    0.0000 O   0  0
   -4.3448    1.1552    0.0000 O   0  0
   -3.6414   -1.7552    0.0000 P   0  0
   -2.9172   -1.7414    0.0000 O   0  0
   -3.6517   -2.5828    0.0000 O   0  0
   -4.3414   -1.7448    0.0000 O   0  0
   -2.3172   -1.3966    0.0000 C   0  0
   -1.7103   -1.7414    0.0000 C   0  0
   -1.1035   -1.3966    0.0000 C   0  0
   -1.7207   -2.3621    0.0000 C   0  0
   -1.7241   -1.0207    0.0000 C   0  0
   -0.5000   -1.7414    0.0000 C   0  0
   -1.1035   -0.6931    0.0000 O   0  0
    0.1034   -1.3966    0.0000 N   0  0
   -0.5000   -2.4414    0.0000 O   0  0
    0.7034   -1.7414    0.0000 C   0  0
    1.3138   -1.3966    0.0000 C   0  0
    1.9207   -1.7414    0.0000 C   0  0
    2.5207   -1.3966    0.0000 N   0  0
    1.9207   -2.4414    0.0000 O   0  0
    3.1276   -1.7414    0.0000 C   0  0
    3.7276   -1.3931    0.0000 C   0  0
    4.3345   -1.7414    0.0000 S   0  0
    4.9310   -1.3966    0.0000 C   0  0
    5.5345   -1.7379    0.0000 C   0  0
    4.9310   -0.7000    0.0000 O   0  0
    6.1345   -1.3966    0.0000 C   0  0
    6.7345   -1.7345    0.0000 C   0  0
    7.3310   -1.3931    0.0000 C   0  0
    7.9310   -1.7310    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05271
HMDB03944

> <Synonyms>
trans-Hex-2-enoyl-CoA
 (2E)-Hexenoyl-CoA
trans-2-Hexenoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-Hex-2-enoyl-CoA

> <Canonical_Smiles>
CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3342

> <Molecular_Formula>
C27H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.17273

$$$$

  SciTegic01210910582D

 65 67  0  0  1  0            999 V2000
   13.1699  -11.0520    0.0000 C   0  0
   13.8844  -10.6395    0.0000 C   0  0
    6.2755   -6.3290    0.0000 N   0  0
    5.9616   -7.6525    0.0000 C   0  0  2  0  0  0
    4.9528   -6.3290    0.0000 C   0  0
    6.2790   -5.5645    0.0000 C   0  0
    5.3330   -7.1949    0.0000 O   0  0
    5.7277   -8.3645    0.0000 C   0  0  1  0  0  0
    4.9528   -5.5645    0.0000 C   0  0
    4.2863   -6.7203    0.0000 N   0  0
    5.6159   -5.1906    0.0000 N   0  0
    4.7190   -7.6345    0.0000 C   0  0  1  0  0  0
    4.9597   -8.3645    0.0000 C   0  0  1  0  0  0
    6.1817   -8.9751    0.0000 O   0  0
    4.2863   -5.1921    0.0000 C   0  0
    3.6302   -6.3290    0.0000 C   0  0
    4.0103   -7.4109    0.0000 C   0  0
    4.5761   -8.9089    0.0000 O   0  0
    3.6302   -5.5645    0.0000 N   0  0
    4.2863   -4.4365    0.0000 N   0  0
    2.9698   -7.9070    0.0000 O   0  0
    3.7661   -8.9020    0.0000 P   0  0
    1.7623   -7.9173    0.0000 P   0  0
    3.8220   -8.1754    0.0000 O   0  0
    3.0222   -8.9193    0.0000 O   0  0
    3.7626   -9.6630    0.0000 O   0  0
    1.7623   -9.5230    0.0000 O   0  0
    1.7692   -7.1529    0.0000 O   0  0
    1.0013   -7.9070    0.0000 O   0  0
    1.7657  -11.0734    0.0000 P   0  0
    2.5544  -11.0520    0.0000 O   0  0
    1.7554  -11.9669    0.0000 O   0  0
    1.0047  -11.0555    0.0000 O   0  0
    3.2037  -10.6788    0.0000 C   0  0
    3.8675  -11.0520    0.0000 C   0  0
    4.5272  -10.6788    0.0000 C   0  0
    3.8565  -11.7296    0.0000 C   0  0
    3.8496  -10.2737    0.0000 C   0  0
    5.1798  -11.0520    0.0000 C   0  0
    4.5272   -9.9177    0.0000 O   0  0
    5.8360  -10.6788    0.0000 N   0  0
    5.1798  -11.8130    0.0000 O   0  0
    6.4888  -11.0520    0.0000 C   0  0
    7.1484  -10.6788    0.0000 C   0  0
    7.8080  -11.0520    0.0000 C   0  0
    8.4573  -10.6788    0.0000 N   0  0
    7.8080  -11.8130    0.0000 O   0  0
    9.1211  -11.0520    0.0000 C   0  0
    9.7738  -10.6753    0.0000 C   0  0
   10.4300  -11.0520    0.0000 S   0  0
   11.0793  -10.6788    0.0000 C   0  0
   11.7355  -11.0520    0.0000 C   0  0
   11.0793   -9.9246    0.0000 O   0  0
   12.3882  -10.6788    0.0000 C   0  0
   14.5988  -11.0520    0.0000 C   0  0
   15.3133  -10.6395    0.0000 C   0  0
   16.0278  -11.0520    0.0000 C   0  0
   16.7423  -10.6395    0.0000 C   0  0
   17.4567  -11.0520    0.0000 C   0  0
   18.1712  -10.6395    0.0000 C   0  0
   18.8857  -11.0520    0.0000 C   0  0
   19.6001  -10.6395    0.0000 C   0  0
   20.3146  -11.0520    0.0000 C   0  0
   21.0291  -10.6395    0.0000 C   0  0
   21.7436  -11.0520    0.0000 C   0  0
  8 13  1  0
  8 14  1  6
  9 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 15 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
 23 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 36 39  1  0
 36 40  1  0
 39 41  1  0
 39 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 52 54  2  0
  9 11  1  0
 12 13  1  0
 16 19  1  0
  1 54  1  0
  2 55  1  0
  1  2  1  0
 55 56  1  0
  4  3  1  1
 56 57  1  0
  3  5  1  0
 57 58  1  0
  3  6  1  0
 58 59  1  0
  4  7  1  0
 59 60  1  0
  4  8  1  0
 60 61  1  0
  5  9  2  0
 61 62  1  0
  5 10  1  0
 62 63  1  0
  6 11  2  0
 63 64  1  0
  7 12  1  0
 64 65  1  0
M  END
> <Source_Id>
C05272

> <Synonyms>
trans-Hexadec-2-enoyl-CoA
 trans-2-Hexadecenoyl-CoA
 (2E)-Hexadecenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Hexadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3343

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   13.8515  -11.0910    0.0000 C   0  0
   14.5660  -10.6785    0.0000 C   0  0
   13.1371  -10.6785    0.0000 C   0  0
   15.2805  -11.0910    0.0000 C   0  0
   15.9950  -10.6785    0.0000 C   0  0
   16.7094  -11.0910    0.0000 C   0  0
   17.4239  -10.6785    0.0000 C   0  0
   18.1384  -11.0910    0.0000 C   0  0
   18.8528  -10.6785    0.0000 C   0  0
   19.5673  -11.0910    0.0000 C   0  0
   20.2818  -10.6785    0.0000 C   0  0
   20.9962  -11.0910    0.0000 C   0  0
    7.0244   -6.3288    0.0000 N   0  0
    6.7105   -7.6522    0.0000 C   0  0  1  0  0  0
    5.7017   -6.3288    0.0000 C   0  0
    7.0278   -5.5642    0.0000 C   0  0
    6.4765   -8.3642    0.0000 C   0  0  1  0  0  0
    6.0819   -7.1947    0.0000 O   0  0
    5.7017   -5.5642    0.0000 C   0  0
    5.0351   -6.7199    0.0000 N   0  0
    6.3648   -5.1909    0.0000 N   0  0
    5.7086   -8.3642    0.0000 C   0  0  1  0  0  0
    6.9306   -8.9749    0.0000 O   0  0
    5.4643   -7.6342    0.0000 C   0  0  1  0  0  0
    5.0351   -5.1909    0.0000 C   0  0
    4.3748   -6.3288    0.0000 C   0  0
    5.3174   -8.9086    0.0000 O   0  0
    4.7557   -7.4182    0.0000 C   0  0
    4.3748   -5.5642    0.0000 N   0  0
    5.0351   -4.4367    0.0000 N   0  0
    4.5149   -8.9017    0.0000 P   0  0
    3.7186   -7.9068    0.0000 O   0  0
    4.5708   -8.1786    0.0000 O   0  0
    3.7711   -8.9190    0.0000 O   0  0
    4.5080   -9.6628    0.0000 O   0  0
    2.5112   -7.9206    0.0000 P   0  0
    2.5112   -9.5227    0.0000 O   0  0
    2.5181   -7.1526    0.0000 O   0  0
    1.7501   -7.9068    0.0000 O   0  0
    2.5147  -11.0732    0.0000 P   0  0
    3.3032  -11.0552    0.0000 O   0  0
    2.5043  -11.9667    0.0000 O   0  0
    1.7536  -11.0586    0.0000 O   0  0
    3.9526  -10.6785    0.0000 C   0  0
    4.6122  -11.0552    0.0000 C   0  0
    5.2725  -10.6785    0.0000 C   0  0
    4.6018  -11.7293    0.0000 C   0  0
    4.5984  -10.2734    0.0000 C   0  0
    5.9287  -11.0552    0.0000 C   0  0
    5.2725   -9.9174    0.0000 O   0  0
    6.5849  -10.6785    0.0000 N   0  0
    5.9287  -11.8163    0.0000 O   0  0
    7.2376  -11.0552    0.0000 C   0  0
    7.8972  -10.6785    0.0000 C   0  0
    8.5534  -11.0552    0.0000 C   0  0
    9.2061  -10.6785    0.0000 N   0  0
    8.5534  -11.8163    0.0000 O   0  0
    9.8699  -11.0552    0.0000 C   0  0
   10.5226  -10.6750    0.0000 C   0  0
   11.1789  -11.0552    0.0000 S   0  0
   11.8281  -10.6785    0.0000 C   0  0
   12.4843  -11.0517    0.0000 C   0  0
   11.8281   -9.9242    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  1  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
 14 13  1  1
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  1  0
 20 26  2  0
 22 27  1  6
 24 28  1  1
 25 29  2  0
 25 30  1  0
 27 31  1  0
 28 32  1  0
 31 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 62  3  2  0
 19 21  1  0
 22 24  1  0
 26 29  1  0
M  END
> <Source_Id>
C05273
HMDB03946

> <Synonyms>
trans-Tetradec-2-enoyl-CoA
 (2E)-Tetradecenoyl-CoA
(2E)-Tetradecenoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-Tetradec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3344

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910582D

 59 61  0  0  0  0            999 V2000
    0.0103    2.5655    0.0000 N   0  0
   -0.2759    1.3552    0.0000 C   0  0  1  0  0  0
   -1.2069    2.5655    0.0000 C   0  0
    0.0138    3.2655    0.0000 C   0  0
   -0.4931    0.7000    0.0000 C   0  0  1  0  0  0
   -0.8517    1.7724    0.0000 O   0  0
   -1.2069    3.2655    0.0000 C   0  0
   -1.8207    2.2103    0.0000 N   0  0
   -0.5966    3.6241    0.0000 N   0  0
   -1.2000    0.7000    0.0000 C   0  0  1  0  0  0
   -0.0793    0.1414    0.0000 O   0  0
   -1.4207    1.3655    0.0000 C   0  0  1  0  0  0
   -1.8207    3.6172    0.0000 C   0  0
   -2.4207    2.5655    0.0000 C   0  0
   -1.5552    0.2000    0.0000 O   0  0
   -2.0724    1.5690    0.0000 C   0  0
   -2.4207    3.2655    0.0000 N   0  0
   -1.8207    4.3138    0.0000 N   0  0
   -2.2966    0.2069    0.0000 P   0  0
   -3.0276    1.1207    0.0000 O   0  0
   -2.2448    0.8690    0.0000 O   0  0
   -2.9793    0.1897    0.0000 O   0  0
   -2.3034   -0.4966    0.0000 O   0  0
   -4.1379    1.1069    0.0000 P   0  0
   -4.1379   -0.3655    0.0000 O   0  0
   -4.1310    1.8103    0.0000 O   0  0
   -4.8379    1.1207    0.0000 O   0  0
   -4.1345   -1.7897    0.0000 P   0  0
   -3.4069   -1.7724    0.0000 O   0  0
   -4.1448   -2.6103    0.0000 O   0  0
   -4.8345   -1.7759    0.0000 O   0  0
   -2.8103   -1.4276    0.0000 C   0  0
   -2.2034   -1.7724    0.0000 C   0  0
   -1.6000   -1.4276    0.0000 C   0  0
   -2.2138   -2.3931    0.0000 C   0  0
   -2.2207   -1.0552    0.0000 C   0  0
   -0.9966   -1.7724    0.0000 C   0  0
   -1.6000   -0.7276    0.0000 O   0  0
   -0.3931   -1.4276    0.0000 N   0  0
   -0.9966   -2.4690    0.0000 O   0  0
    0.2069   -1.7724    0.0000 C   0  0
    0.8103   -1.4276    0.0000 C   0  0
    1.4172   -1.7724    0.0000 C   0  0
    2.0172   -1.4276    0.0000 N   0  0
    1.4172   -2.4690    0.0000 O   0  0
    2.6207   -1.7724    0.0000 C   0  0
    3.2241   -1.4241    0.0000 C   0  0
    3.8241   -1.7724    0.0000 S   0  0
    4.4310   -1.4276    0.0000 C   0  0
    5.0310   -1.7759    0.0000 C   0  0
    4.4241   -0.7276    0.0000 O   0  0
    5.6345   -1.4276    0.0000 C   0  0
    6.2345   -1.7793    0.0000 C   0  0
    6.8414   -1.4310    0.0000 C   0  0
    6.8379   -0.7310    0.0000 C   0  0
    7.4379   -0.3759    0.0000 C   0  0
    7.4310    0.3276    0.0000 C   0  0
    6.8172    0.6759    0.0000 C   0  0
    6.2069    0.3276    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05274
HMDB06404

> <Synonyms>
Decanoyl-CoA
Decanoyl-CoA (n-C10:0CoA)

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Decanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3345

> <Molecular_Formula>
C31H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.25098

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   15.2802  -11.0924    0.0000 C   0  0
   15.9947  -10.6799    0.0000 C   0  0
   14.5658  -10.6799    0.0000 C   0  0
   16.7092  -11.0924    0.0000 C   0  0
   17.4237  -10.6799    0.0000 C   0  0
   18.1381  -11.0924    0.0000 C   0  0
   18.8526  -10.6799    0.0000 C   0  0
   19.5671  -11.0924    0.0000 C   0  0
    8.4497   -6.3302    0.0000 N   0  0
    8.1392   -7.6536    0.0000 C   0  0  1  0  0  0
    7.1305   -6.3302    0.0000 C   0  0
    8.4531   -5.5656    0.0000 C   0  0
    7.9053   -8.3656    0.0000 C   0  0  1  0  0  0
    7.5107   -7.1961    0.0000 O   0  0
    7.1305   -5.5656    0.0000 C   0  0
    6.4639   -6.7214    0.0000 N   0  0
    7.7901   -5.1855    0.0000 N   0  0
    7.1339   -8.3656    0.0000 C   0  0  1  0  0  0
    8.3559   -8.9763    0.0000 O   0  0
    6.8931   -7.6357    0.0000 C   0  0  1  0  0  0
    6.4639   -5.1924    0.0000 C   0  0
    5.8036   -6.3302    0.0000 C   0  0
    6.7461   -8.9100    0.0000 O   0  0
    6.1845   -7.4121    0.0000 C   0  0
    5.8036   -5.5656    0.0000 N   0  0
    6.4639   -4.4353    0.0000 N   0  0
    5.9436   -8.9031    0.0000 P   0  0
    5.1474   -7.9082    0.0000 O   0  0
    5.9996   -8.1766    0.0000 O   0  0
    5.1999   -8.9204    0.0000 O   0  0
    5.9367   -9.6642    0.0000 O   0  0
    3.9400   -7.9185    0.0000 P   0  0
    3.9400   -9.5241    0.0000 O   0  0
    3.9469   -7.1540    0.0000 O   0  0
    3.1789   -7.9082    0.0000 O   0  0
    3.9434  -11.0746    0.0000 P   0  0
    4.7320  -11.0531    0.0000 O   0  0
    3.9331  -11.9681    0.0000 O   0  0
    3.1823  -11.0566    0.0000 O   0  0
    5.3814  -10.6799    0.0000 C   0  0
    6.0409  -11.0531    0.0000 C   0  0
    6.7013  -10.6799    0.0000 C   0  0
    6.0306  -11.7307    0.0000 C   0  0
    6.0237  -10.2749    0.0000 C   0  0
    7.3574  -11.0531    0.0000 C   0  0
    6.7013   -9.9189    0.0000 O   0  0
    8.0137  -10.6799    0.0000 N   0  0
    7.3574  -11.8142    0.0000 O   0  0
    8.6664  -11.0531    0.0000 C   0  0
    9.3260  -10.6799    0.0000 C   0  0
    9.9822  -11.0531    0.0000 C   0  0
   10.6349  -10.6799    0.0000 N   0  0
    9.9822  -11.8142    0.0000 O   0  0
   11.2987  -11.0531    0.0000 C   0  0
   11.9514  -10.6764    0.0000 C   0  0
   12.6076  -11.0531    0.0000 S   0  0
   13.2569  -10.6799    0.0000 C   0  0
   13.9096  -11.0531    0.0000 C   0  0
   13.2569   -9.9258    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
  7  8  1  0
  4  5  1  0
  1  3  1  0
 10  9  1  1
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 13 19  1  6
 14 20  1  0
 15 21  1  0
 16 22  2  0
 18 23  1  6
 20 24  1  1
 21 25  2  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 42 45  1  0
 42 46  1  0
 45 47  1  0
 45 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 58  3  2  0
 15 17  1  0
 18 20  1  0
 22 25  1  0
M  END
> <Source_Id>
C05275
HMDB03948

> <Synonyms>
trans-Dec-2-enoyl-CoA
 (2E)-Decenoyl-CoA
(2E)-Decenoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-Dec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3346

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
    0.1828    2.3966    0.0000 N   0  0
   -0.0828    1.3035    0.0000 C   0  0  1  0  0  0
   -0.9207    2.3966    0.0000 C   0  0
    0.1828    3.0345    0.0000 C   0  0
   -0.2724    0.7103    0.0000 C   0  0  1  0  0  0
   -0.6034    1.6793    0.0000 O   0  0
   -0.9207    3.0345    0.0000 C   0  0
   -1.4724    2.0759    0.0000 N   0  0
   -0.3724    3.3517    0.0000 N   0  0
   -0.9138    0.7103    0.0000 C   0  0  1  0  0  0
    0.0966    0.2034    0.0000 O   0  0
   -1.1138    1.3138    0.0000 C   0  0  1  0  0  0
   -1.4724    3.3483    0.0000 C   0  0
   -2.0172    2.3966    0.0000 C   0  0
   -1.2379    0.2621    0.0000 O   0  0
   -1.7035    1.4966    0.0000 C   0  0
   -2.0172    3.0345    0.0000 N   0  0
   -1.4759    3.9793    0.0000 N   0  0
   -1.9069    0.2655    0.0000 P   0  0
   -2.5655    1.0897    0.0000 O   0  0
   -1.8586    0.8655    0.0000 O   0  0
   -2.5241    0.2517    0.0000 O   0  0
   -1.9138   -0.3655    0.0000 O   0  0
   -3.5690    1.0793    0.0000 P   0  0
   -3.5690   -0.2517    0.0000 O   0  0
   -3.5690    1.7172    0.0000 O   0  0
   -4.2000    1.0897    0.0000 O   0  0
   -3.5690   -1.5345    0.0000 P   0  0
   -2.8793   -1.5345    0.0000 O   0  0
   -3.5621   -2.1690    0.0000 O   0  0
   -4.2931   -1.5414    0.0000 O   0  0
   -2.3690   -1.2103    0.0000 C   0  0
   -1.8241   -1.5241    0.0000 C   0  0
   -1.2793   -1.2069    0.0000 C   0  0
   -1.8069   -2.0552    0.0000 C   0  0
   -1.8345   -0.8724    0.0000 C   0  0
   -0.7345   -1.5241    0.0000 C   0  0
   -1.2793   -0.5793    0.0000 O   0  0
   -0.1897   -1.2069    0.0000 N   0  0
   -0.7345   -2.1517    0.0000 O   0  0
    0.3586   -1.5241    0.0000 C   0  0
    0.9034   -1.2069    0.0000 C   0  0
    1.4483   -1.5241    0.0000 C   0  0
    1.9931   -1.2069    0.0000 N   0  0
    1.4483   -2.1517    0.0000 O   0  0
    2.5379   -1.5241    0.0000 C   0  0
    3.0828   -1.2069    0.0000 C   0  0
    3.6241   -1.5207    0.0000 S   0  0
    4.1690   -1.2069    0.0000 C   0  0
    4.7138   -1.5207    0.0000 C   0  0
    4.1690   -0.5793    0.0000 O   0  0
    5.2586   -1.2069    0.0000 C   0  0
    5.8035   -1.5207    0.0000 C   0  0
    6.3483   -1.2069    0.0000 C   0  0
    6.8931   -1.5207    0.0000 C   0  0
    7.4414   -1.2069    0.0000 C   0  0
    7.9828   -1.5207    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05276
HMDB03949

> <Synonyms>
trans-Oct-2-enoyl-CoA
 (2E)-Octenoyl-CoA
(2E)-Octenoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-Oct-2-enoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3347

> <Molecular_Formula>
C29H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.20403

$$$$

  SciTegic01210910582D

 61 63  0  0  0  0            999 V2000
   -0.6414    1.3655    0.0000 N   0  0
   -1.1379    1.2069    0.0000 C   0  0  1  0  0  0
    0.2552    1.3655    0.0000 C   0  0
   -0.6414    1.8897    0.0000 C   0  0
   -1.3000    0.7138    0.0000 C   0  0  1  0  0  0
   -1.5586    1.5172    0.0000 O   0  0
    0.2586    1.8897    0.0000 C   0  0
    0.7069    1.1069    0.0000 N   0  0
   -0.1931    2.1483    0.0000 N   0  0
   -1.8207    0.7138    0.0000 C   0  0  1  0  0  0
   -0.9931    0.2931    0.0000 O   0  0
   -1.9793    1.2069    0.0000 C   0  0  1  0  0  0
    0.7069    2.1448    0.0000 C   0  0
    1.1552    1.3621    0.0000 C   0  0
   -2.0862    0.3172    0.0000 O   0  0
   -2.4759    1.3690    0.0000 C   0  0
    1.1552    1.8862    0.0000 N   0  0
    0.7103    2.6621    0.0000 N   0  0
   -2.7724    0.3172    0.0000 P   0  0
   -3.2207    0.9793    0.0000 O   0  0
   -3.3172    0.3172    0.0000 O   0  0
   -2.7724    0.9241    0.0000 O   0  0
   -2.7724   -0.2034    0.0000 O   0  0
   -3.7448    0.9793    0.0000 P   0  0
   -3.7345   -0.0655    0.0000 O   0  0
   -3.7448    1.5035    0.0000 O   0  0
   -4.2621    0.9862    0.0000 O   0  0
   -3.7483   -1.0035    0.0000 P   0  0
   -3.2241   -1.0035    0.0000 O   0  0
   -3.7517   -1.5241    0.0000 O   0  0
   -4.2690   -1.0035    0.0000 O   0  0
   -2.7793   -0.7414    0.0000 C   0  0
   -2.3276   -1.0035    0.0000 C   0  0
   -1.8828   -0.7414    0.0000 C   0  0
   -2.3276   -1.5241    0.0000 C   0  0
   -2.3310   -0.4862    0.0000 C   0  0
   -1.4310   -1.0035    0.0000 C   0  0
   -1.8828   -0.2241    0.0000 O   0  0
   -0.9828   -0.7414    0.0000 N   0  0
   -1.4310   -1.5241    0.0000 O   0  0
   -0.5345   -1.0035    0.0000 C   0  0
   -0.0862   -0.7414    0.0000 C   0  0
    0.3621   -1.0035    0.0000 C   0  0
    0.8138   -0.7414    0.0000 N   0  0
    0.3621   -1.5241    0.0000 O   0  0
    1.2586   -1.0035    0.0000 C   0  0
    1.7069   -0.7414    0.0000 C   0  0
    2.1517   -1.0000    0.0000 S   0  0
    2.6448   -0.7310    0.0000 C   0  0
    3.1241   -1.0138    0.0000 C   0  0
    2.6517   -0.1724    0.0000 O   0  0
    3.6034   -0.7345    0.0000 C   0  0
    4.0828   -1.0138    0.0000 C   0  0
    4.5655   -0.7345    0.0000 C   0  0
    5.0448   -1.0138    0.0000 C   0  0
    5.6035   -1.0138    0.0000 C   0  0
    6.0828   -0.7310    0.0000 C   0  0
    6.5655   -1.0103    0.0000 C   0  0
    7.0448   -0.7276    0.0000 C   0  0
    7.5241   -1.0069    0.0000 C   0  0
    8.0069   -0.7276    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05279

> <Synonyms>
trans,cis-Lauro-2,6-dienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans,cis-Lauro-2,6-dienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3348

> <Molecular_Formula>
C33H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.25098

$$$$

  SciTegic01210910582D

 61 63  0  0  1  0            999 V2000
   -0.4724    2.0793    0.0000 N   0  0
   -0.6931    1.1586    0.0000 C   0  0  1  0  0  0
   -1.4000    2.0793    0.0000 C   0  0
   -0.4724    2.6172    0.0000 C   0  0
   -0.8552    0.6621    0.0000 C   0  0  1  0  0  0
   -1.1310    1.4759    0.0000 O   0  0
   -1.4000    2.6172    0.0000 C   0  0
   -1.8655    1.8103    0.0000 N   0  0
   -0.9379    2.8862    0.0000 N   0  0
   -1.3966    0.6621    0.0000 C   0  0  1  0  0  0
   -0.5414    0.2310    0.0000 O   0  0
   -1.5655    1.1655    0.0000 C   0  0  1  0  0  0
   -1.8655    2.8793    0.0000 C   0  0
   -2.3241    2.0793    0.0000 C   0  0
   -1.6690    0.2793    0.0000 O   0  0
   -2.0586    1.3241    0.0000 C   0  0
   -2.3241    2.6172    0.0000 N   0  0
   -1.8655    3.4103    0.0000 N   0  0
   -2.2310    0.2828    0.0000 P   0  0
   -2.7862    0.9793    0.0000 O   0  0
   -2.1897    0.7897    0.0000 O   0  0
   -2.7483    0.2724    0.0000 O   0  0
   -2.2345   -0.2483    0.0000 O   0  0
   -3.6310    0.9690    0.0000 P   0  0
   -3.6310   -0.1517    0.0000 O   0  0
   -3.6276    1.5069    0.0000 O   0  0
   -4.1655    0.9793    0.0000 O   0  0
   -3.6276   -1.2345    0.0000 P   0  0
   -3.0759   -1.2207    0.0000 O   0  0
   -3.6379   -1.8621    0.0000 O   0  0
   -4.1621   -1.2241    0.0000 O   0  0
   -2.6207   -0.9586    0.0000 C   0  0
   -2.1586   -1.2241    0.0000 C   0  0
   -1.4724   -0.9655    0.0000 C   0  0
   -2.1517   -1.6690    0.0000 C   0  0
   -2.1517   -0.7138    0.0000 C   0  0
   -1.0103   -1.2310    0.0000 C   0  0
   -1.4724   -0.4379    0.0000 O   0  0
   -0.5517   -0.9655    0.0000 N   0  0
   -1.0103   -1.7621    0.0000 O   0  0
   -0.0931   -1.2310    0.0000 C   0  0
    0.3655   -0.9655    0.0000 C   0  0
    0.8241   -1.2310    0.0000 C   0  0
    1.2828   -0.9655    0.0000 N   0  0
    0.8241   -1.7621    0.0000 O   0  0
    1.7414   -1.2310    0.0000 C   0  0
    2.2034   -0.9655    0.0000 C   0  0
    2.6586   -1.2345    0.0000 S   0  0
    3.1103   -0.9552    0.0000 C   0  0
    3.6517   -1.2483    0.0000 C   0  0
    3.1000   -0.4241    0.0000 O   0  0
    4.0414   -0.8586    0.0000 C   0  0
    4.5621   -0.8586    0.0000 C   0  0
    4.9103   -1.2000    0.0000 C   0  0
    5.4793   -0.8586    0.0000 C   0  0
    6.0172   -0.8586    0.0000 C   0  0
    6.4035   -1.1552    0.0000 C   0  0
    6.8690   -0.8897    0.0000 C   0  0
    7.3448   -1.0931    0.0000 C   0  0
    7.7862   -0.8586    0.0000 C   0  0
    8.1103   -1.0966    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05280

> <Synonyms>
cis,cis-3,6-Dodecadienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis,cis-3,6-Dodecadienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3349

> <Molecular_Formula>
C33H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.25098

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.0759   -0.6759    0.0000 C   0  0
   -0.0759    0.0759    0.0000 C   0  0
   -0.0759   -1.4241    0.0000 C   0  0
    0.6759   -0.6759    0.0000 C   0  0
   -0.0759    0.8241    0.0000 C   0  0
   -0.7241   -1.8000    0.0000 O   0  0
    0.5759   -1.8000    0.0000 O   0  0
   -0.0759    1.5759    0.0000 C   0  0
    0.5759    1.9517    0.0000 O   0  0
   -0.7241    1.9517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05282
HMDB00422

> <Synonyms>
(5-L-Glutamyl)-L-glutamate
2-Methylglutaric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(5-L-Glutamyl)-L-glutamate

> <Canonical_Smiles>
CC(CCC(=O)O)C(=O)O

> <MMDid>
3350

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.0759   -0.7069    0.0000 C   0  0
   -0.0759    0.0448    0.0000 C   0  0
   -0.0759   -1.4552    0.0000 C   0  0
    0.6759   -0.7069    0.0000 C   0  0
   -0.0759    0.7931    0.0000 C   0  0
   -0.7241   -1.8310    0.0000 O   0  0
    0.5759   -1.8310    0.0000 O   0  0
   -0.0759    1.5448    0.0000 C   0  0
    0.4552    2.0759    0.0000 C   0  0
   -0.6034    2.0724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05283

> <Synonyms>
(5-L-Glutamyl)-L-glutamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5-L-Glutamyl)-L-glutamine

> <Canonical_Smiles>
CC(CCC(=O)C)C(=O)O

> <MMDid>
3351

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.1759    0.0276    0.0000 C   0  0  2  0  0  0
   -1.1172   -0.5103    0.0000 C   0  0  2  0  0  0
    0.7552   -0.5138    0.0000 C   0  0  2  0  0  0
   -0.1724    1.1069    0.0000 C   0  0  2  0  0  0
   -1.1207   -1.5931    0.0000 C   0  0
   -2.0552    0.0310    0.0000 C   0  0
   -1.1241    0.5759    0.0000 C   0  0
    1.6897    0.0172    0.0000 C   0  0  1  0  0  0
    0.7552   -1.6000    0.0000 C   0  0
    0.7655    1.6414    0.0000 C   0  0
   -0.9379    1.8690    0.0000 O   0  0
   -0.1862   -2.1379    0.0000 C   0  0
   -2.0552   -2.1345    0.0000 C   0  0
   -2.9897   -0.5103    0.0000 C   0  0
    1.6965    1.0966    0.0000 C   0  0  2  0  0  0
    2.7138   -0.3207    0.0000 C   0  0
   -2.9897   -1.5931    0.0000 C   0  0
    2.7241    1.4276    0.0000 C   0  0
    1.6897    2.1828    0.0000 C   0  0
    3.3552    0.5483    0.0000 C   0  0
   -3.9345   -2.1310    0.0000 O   0  0
    2.7172    2.5103    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  1
 13 17  1  0
 15 18  1  0
 15 19  1  1
 16 20  1  0
 17 21  2  0
 18 22  2  0
  9 12  1  0
 10 15  1  0
 14 17  1  0
 18 20  1  0
M  END
> <Source_Id>
C05284
HMDB06773
LMST02020066
C05284

> <Synonyms>
11beta-Hydroxyandrost-4-ene-3,17-dione
 Androst-4-ene-3,17-dione-11beta-ol
 4-Androsten-11beta-ol-3,17-dione
11b-Hydroxyandrost-4-ene-3,17-dione
LMST02020066
11beta-Hydroxyandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11beta-Hydroxyandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
3352

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.2586    0.0276    0.0000 C   0  0  2  0  0  0
   -1.5138   -0.7034    0.0000 C   0  0  2  0  0  0
    1.0138   -0.6828    0.0000 C   0  0  2  0  0  0
   -0.2897    1.5000    0.0000 C   0  0
   -1.4862   -2.1586    0.0000 C   0  0
   -2.7759    0.0000    0.0000 C   0  0
   -1.5379    0.7483    0.0000 C   0  0
    2.2759    0.1034    0.0000 C   0  0  1  0  0  0
    1.0138   -2.1207    0.0000 C   0  0
    0.9759    2.2552    0.0000 C   0  0
   -1.5483    2.2103    0.0000 O   0  0
   -0.2138   -2.8690    0.0000 C   0  0
   -2.7586   -2.9172    0.0000 C   0  0
   -4.0621   -0.7345    0.0000 C   0  0
    2.2345    1.5586    0.0000 C   0  0  2  0  0  0
    3.6793   -0.3345    0.0000 C   0  0
   -4.0621   -2.2103    0.0000 C   0  0
    3.6310    2.0414    0.0000 C   0  0
    2.4207    2.9966    0.0000 C   0  0
    4.5034    0.8483    0.0000 C   0  0
   -5.3000   -2.9517    0.0000 O   0  0
    4.0621    3.3931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  1
 13 17  1  0
 15 18  1  0
 15 19  1  1
 16 20  1  0
 17 21  2  0
 18 22  2  0
  9 12  1  0
 10 15  1  0
 14 17  1  0
 18 20  1  0
M  END
> <Source_Id>
C05285
HMDB06772
C05285

> <Synonyms>
Adrenosterone
 Adrenosterone
Adrenosterone

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Adrenosterone

> <Canonical_Smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
3353

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   31.6689  -30.3422    0.0000 C   0  0
   31.6689  -31.7053    0.0000 C   0  0
   32.8493  -32.3868    0.0000 C   0  0
   34.0298  -31.7053    0.0000 C   0  0
   34.0298  -30.3422    0.0000 C   0  0  2  0  0  0
   32.8493  -29.6607    0.0000 C   0  0
   35.2102  -32.3868    0.0000 C   0  0
   36.3906  -31.7053    0.0000 C   0  0
   36.3906  -30.3422    0.0000 C   0  0  2  0  0  0
   35.2102  -29.6607    0.0000 C   0  0  2  0  0  0
   37.5711  -29.6607    0.0000 C   0  0  1  0  0  0
   37.5711  -28.2976    0.0000 C   0  0  2  0  0  0
   36.3906  -27.6161    0.0000 C   0  0
   35.2102  -28.2976    0.0000 C   0  0
   39.9319  -29.6607    0.0000 C   0  0
   39.9319  -28.2976    0.0000 C   0  0
   38.7515  -27.6161    0.0000 C   0  0
   30.4885  -32.3868    0.0000 O   0  0
   38.7515  -26.2531    0.0000 O   0  0
   34.0298  -28.9792    0.0000 C   0  0
   37.5711  -26.6546    0.0000 C   0  0
   32.8104  -28.2751    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
 17 19  2  0
  5 20  1  1
 12 21  1  1
 20 22  1  0
M  END
> <Source_Id>
C05290
HMDB03955
LMST02020067

> <Synonyms>
19-Hydroxyandrost-4-ene-3,17-dione
 19-Hydroxyandrostenedione
19-Hydroxyandrost-4-ene-3,17-dione
LMST02020067

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
19-Hydroxyandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O

> <MMDid>
3354

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.2345    0.1069    0.0000 C   0  0
    0.4138   -0.2724    0.0000 C   0  0
   -0.8862   -0.2655    0.0000 C   0  0
   -0.2276    0.8552    0.0000 C   0  0
    1.0621    0.1000    0.0000 C   0  0
    0.4103   -1.0207    0.0000 C   0  0  1  0  0  0
   -0.8862   -1.0172    0.0000 C   0  0
   -1.5345    0.1103    0.0000 C   0  0
   -0.8931    0.4828    0.0000 C   0  0
    0.4241    1.2241    0.0000 C   0  0
    1.0690    0.8448    0.0000 C   0  0
    2.3517    0.0897    0.0000 C   0  0
   -0.2414   -1.3931    0.0000 C   0  0
    1.0552   -1.3966    0.0000 O   0  0
   -1.5345   -1.3897    0.0000 C   0  0
   -2.1828   -0.2655    0.0000 C   0  0
    1.7172    1.2138    0.0000 C   0  0
    1.0621    1.5966    0.0000 C   0  0
    2.3586    0.8345    0.0000 C   0  0
   -2.1828   -1.0172    0.0000 C   0  0
    1.7138    1.9621    0.0000 O   0  0
   -2.8345   -1.3862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  2  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
  7 13  1  0
 10 11  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05291
LMST02020068

> <Synonyms>
7alpha-Hydroxytestosterone
LMST02020068

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7alpha-Hydroxytestosterone

> <Canonical_Smiles>
CC12CCC3C([C@H](O)CC4=CC(=O)CCC34C)C1CCC2O

> <MMDid>
3355

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    9.8905   -6.8836    0.0000 C   0  0  2  0  0  0
    9.1867   -6.4759    0.0000 C   0  0  1  0  0  0
   10.5977   -6.4690    0.0000 C   0  0  1  0  0  0
    9.8940   -7.6949    0.0000 C   0  0
    8.5397   -6.8871    0.0000 C   0  0  2  0  0  0
    9.1730   -5.6473    0.0000 C   0  0
   10.5977   -5.6583    0.0000 C   0  0  2  0  0  0
   12.0003   -6.4759    0.0000 C   0  0
    9.1902   -8.0917    0.0000 C   0  0
    8.5397   -7.6770    0.0000 C   0  0  2  0  0  0
    7.7945   -6.4904    0.0000 C   0  0
    8.5008   -6.0790    0.0000 C   0  0
    9.8871   -5.2540    0.0000 C   0  0
   11.3000   -5.2505    0.0000 C   0  0  2  0  0  0
   10.5777   -4.8540    0.0000 C   0  0
   12.0038   -5.6652    0.0000 C   0  0
    7.7945   -8.0952    0.0000 C   0  0
    7.1087   -6.8871    0.0000 C   0  0
   11.3000   -4.4440    0.0000 O   0  0
    7.1087   -7.6874    0.0000 C   0  0
    6.4195   -8.0848    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  6
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C05293
HMDB06770
LMST02020069

> <Synonyms>
5beta-Dihydrotestosterone
 5b-Dihydrotestosterone
LMST02020069

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5beta-Dihydrotestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
3356

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -1.4276   -0.6138    0.0000 C   0  0  2  0  0  0
   -0.1966    0.0828    0.0000 C   0  0  2  0  0  0
   -1.4276   -2.0759    0.0000 C   0  0
   -2.6655    0.0828    0.0000 C   0  0
   -1.4276    0.7759    0.0000 C   0  0
    1.0414   -0.6138    0.0000 C   0  0  2  0  0  0
   -0.1966    1.5069    0.0000 C   0  0
   -0.1621   -2.7897    0.0000 C   0  0
   -2.6345   -2.7897    0.0000 C   0  0
   -3.9138   -0.6138    0.0000 C   0  0
   -2.6345    1.4897    0.0000 O   0  0
    2.2655    0.0828    0.0000 C   0  0  1  0  0  0
    1.0414   -2.0759    0.0000 C   0  0
    1.0069    2.2414    0.0000 C   0  0
   -3.9138   -2.0759    0.0000 C   0  0
    2.2655    1.5069    0.0000 C   0  0  2  0  0  0
    3.6414   -0.3586    0.0000 C   0  0
   -5.1172   -2.7724    0.0000 O   0  0
    3.6414    1.9862    0.0000 C   0  0  2  0  0  0
    2.2655    2.9310    0.0000 C   0  0
    4.5000    0.7931    0.0000 C   0  0
    4.0414    3.3172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
 12 16  1  0
 12 17  1  1
 15 18  2  0
 16 19  1  0
 16 20  1  1
 17 21  1  0
 19 22  1  1
  8 13  1  0
 10 15  1  0
 14 16  1  0
 19 21  1  0
M  END
> <Source_Id>
C05294
LMST02020070

> <Synonyms>
19-Hydroxytestosterone
 17beta,19-Dihydroxyandrost-4-en-3-one
LMST02020070

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
19-Hydroxytestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O

> <MMDid>
3357

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.3897    0.3069    0.0000 C   0  0  1  0  0  0
    0.7966   -0.4448    0.0000 C   0  0  2  0  0  0
   -1.6379   -0.4448    0.0000 C   0  0  2  0  0  0
   -0.3897    1.7241    0.0000 C   0  0
    2.0379    0.3069    0.0000 C   0  0  1  0  0  0
    0.8138   -1.8586    0.0000 C   0  0  1  0  0  0
   -1.6379   -1.8586    0.0000 C   0  0
   -2.8448    0.2897    0.0000 C   0  0
   -1.6379    0.9379    0.0000 C   0  0
    0.8138    2.3724    0.0000 C   0  0
    2.0379    1.6448    0.0000 C   0  0  2  0  0  0
    3.3793   -0.1931    0.0000 C   0  0
   -0.4103   -2.5655    0.0000 C   0  0
    2.0379   -2.5483    0.0000 O   0  0
   -2.8448   -2.5655    0.0000 C   0  0
   -4.0690   -0.4621    0.0000 C   0  0
    3.3621    2.1621    0.0000 C   0  0
    2.0379    3.1207    0.0000 C   0  0
    4.1655    0.9966    0.0000 C   0  0
   -4.0690   -1.8586    0.0000 C   0  0
    3.7621    3.4897    0.0000 O   0  0
   -5.3000   -2.5483    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  2  0
  8 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 15 20  1  0
 17 21  2  0
 20 22  2  0
  7 13  1  0
 10 11  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05296
HMDB06771
LMST02020071

> <Synonyms>
7alpha-Hydroxyandrost-4-ene-3,17-dione
 7alpha-Hydroxyandrostenedione
7a-Hydroxyandrost-4-ene-3,17-dione
LMST02020071

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7alpha-Hydroxyandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
3358

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   -0.7655   -0.3690    0.0000 C   0  0
   -0.1138    0.0034    0.0000 C   0  0
   -0.7690   -1.1172    0.0000 C   0  0
   -1.4172    0.0069    0.0000 C   0  0
   -0.7724    0.3828    0.0000 C   0  0
    0.5310   -0.3759    0.0000 C   0  0
   -0.1103    0.7517    0.0000 C   0  0
   -0.1207   -1.4966    0.0000 C   0  0
   -1.4172   -1.4931    0.0000 C   0  0
   -2.0655   -0.3690    0.0000 C   0  0
   -1.4241    0.7552    0.0000 O   0  0
    1.1793    0.0000    0.0000 C   0  0
    0.5276   -1.1241    0.0000 C   0  0
    0.5414    1.1207    0.0000 C   0  0
   -2.0655   -1.1172    0.0000 C   0  0
    1.1862    0.7448    0.0000 C   0  0
    2.4690   -0.0138    0.0000 C   0  0
   -2.7172   -1.4897    0.0000 O   0  0
    1.8345    1.1103    0.0000 C   0  0
    1.1793    1.4931    0.0000 C   0  0
    2.4759    0.7310    0.0000 C   0  0
    1.8310    1.8621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 12 16  1  0
 12 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  2  0
  8 13  1  0
 10 15  1  0
 14 16  1  0
 19 21  1  0
M  END
> <Source_Id>
C05297
LMST02020072

> <Synonyms>
19-Oxoandrost-4-ene-3,17-dione
 19-Oxoandrostenedione
LMST02020072

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
19-Oxoandrost-4-ene-3,17-dione

> <Canonical_Smiles>
CC12CCC3C(CCC4=CC(=O)CCC34C=O)C1CCC2=O

> <MMDid>
3359

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   -0.2414    0.2414    0.0000 C   0  0  1  0  0  0
    1.3828   -0.6690    0.0000 C   0  0  2  0  0  0
   -1.7655   -0.6690    0.0000 C   0  0
   -0.2621    2.0310    0.0000 C   0  0
    2.9379    0.2621    0.0000 C   0  0  1  0  0  0
    1.3621   -2.4862    0.0000 C   0  0
   -1.7655   -2.4862    0.0000 C   0  0
   -3.3448    0.2621    0.0000 C   0  0
    1.2966    2.9552    0.0000 C   0  0
    2.9621    2.0310    0.0000 C   0  0  2  0  0  0
    4.6897   -0.2793    0.0000 C   0  0
   -0.1759   -3.4138    0.0000 C   0  0
   -3.3690   -3.3931    0.0000 C   0  0
   -4.9207   -0.6690    0.0000 C   0  0
    4.7310    2.6069    0.0000 C   0  0
    3.3276    3.8207    0.0000 C   0  0
    5.7276    1.1862    0.0000 C   0  0
   -4.9207   -2.5035    0.0000 C   0  0
   -6.4552    0.2793    0.0000 O   0  0
    5.3552    4.3621    0.0000 O   0  0
   -6.5483   -3.4586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  1  1
 11 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  2  0
 18 21  1  0
  7 12  1  0
  9 10  1  0
 14 18  1  0
 15 17  1  0
M  END
> <Source_Id>
C05298
HMDB00343
LMST02010032
C05298

> <Synonyms>
2-Hydroxyestrone
2-Hydroxyestrone
LMST02010032
2-Hydroxyestrone

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyestrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O

> <MMDid>
3360

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.0448    0.1207    0.0000 C   0  0  1  0  0  0
    1.6621   -0.7345    0.0000 C   0  0  2  0  0  0
   -1.4552   -0.7552    0.0000 C   0  0
    0.0241    1.9517    0.0000 C   0  0
    3.2379    0.1448    0.0000 C   0  0  1  0  0  0
    1.6621   -2.5448    0.0000 C   0  0
   -1.4793   -2.5724    0.0000 C   0  0
   -3.0724    0.1448    0.0000 C   0  0
    1.5966    2.8345    0.0000 C   0  0
    3.2379    1.9241    0.0000 C   0  0  2  0  0  0
    4.9586   -0.3966    0.0000 C   0  0
    0.1345   -3.4931    0.0000 C   0  0
   -3.0724   -3.4759    0.0000 C   0  0
   -4.6207   -0.7552    0.0000 C   0  0
    5.0034    2.5069    0.0000 C   0  0
    3.6241    3.7138    0.0000 C   0  0
    6.0172    1.1103    0.0000 C   0  0
   -4.6207   -2.5897    0.0000 C   0  0
   -6.1517    0.1621    0.0000 O   0  0
    5.6448    4.2828    0.0000 O   0  0
   -6.2586   -3.5414    0.0000 O   0  0
   -6.1103    1.9724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  1  1
 11 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  2  0
 18 21  1  0
 19 22  1  0
  7 12  1  0
  9 10  1  0
 14 18  1  0
 15 17  1  0
M  END
> <Source_Id>
C05299
HMDB00010
LMST02010033

> <Synonyms>
2-Methoxyestrone
2-Methoxyestrone
LMST02010033

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxyestrone

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O

> <MMDid>
3361

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    1.9862    0.1966    0.0000 C   0  0  2  0  0  0
    0.5931   -0.6138    0.0000 C   0  0  2  0  0  0
    1.9862    1.7241    0.0000 C   0  0  1  0  0  0
    3.4793   -0.2897    0.0000 C   0  0
   -0.7345    0.1793    0.0000 C   0  0  2  0  0  0
    0.5931   -2.1862    0.0000 C   0  0
    3.4793    2.2103    0.0000 C   0  0
    0.5931    2.5172    0.0000 C   0  0
    2.3138    3.2862    0.0000 C   0  0
    4.4000    0.9586    0.0000 C   0  0  2  0  0  0
   -2.1276   -0.6310    0.0000 C   0  0
   -0.7345    1.7241    0.0000 C   0  0
   -0.7345   -2.9690    0.0000 C   0  0
    3.9931    3.7034    0.0000 O   0  0
    6.0000    0.9586    0.0000 O   0  0
   -2.1276   -2.1862    0.0000 C   0  0
   -3.4724    0.1552    0.0000 C   0  0
   -3.4724   -2.9690    0.0000 C   0  0
   -4.8690   -0.6310    0.0000 C   0  0
   -4.8690   -2.1862    0.0000 C   0  0
   -6.2759   -2.9517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  7 14  2  0
 10 15  1  6
 11 16  2  0
 11 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 19 20  1  0
M  END
> <Source_Id>
C05300
LMST02010034
C05300

> <Synonyms>
16alpha-Hydroxyestrone
LMST02010034
16alpha-Hydroxyestrone

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
16alpha-Hydroxyestrone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O

> <MMDid>
3362

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   24.7673  -18.4506    0.0000 C   0  0  1  0  0  0
   23.5860  -19.1290    0.0000 C   0  0  1  0  0  0
   24.7731  -17.0940    0.0000 C   0  0  2  0  0  0
   27.1821  -18.4798    0.0000 C   0  0
   22.4106  -18.4330    0.0000 C   0  0  1  0  0  0
   23.5860  -20.4914    0.0000 C   0  0
   23.6094  -16.4039    0.0000 C   0  0
   25.9601  -16.4273    0.0000 C   0  0  2  0  0  0
   24.7673  -15.5914    0.0000 C   0  0
   27.1298  -17.1231    0.0000 C   0  0
   21.2236  -19.1173    0.0000 C   0  0
   22.4223  -17.0763    0.0000 C   0  0
   22.3989  -21.1639    0.0000 C   0  0
   25.9544  -14.7790    0.0000 O   0  0
   21.2178  -20.4797    0.0000 C   0  0
   20.0424  -18.4330    0.0000 C   0  0
   20.0424  -21.1580    0.0000 C   0  0
   18.7970  -19.1173    0.0000 C   0  0
   18.8611  -20.4797    0.0000 C   0  0
   17.6740  -21.1580    0.0000 O   0  0
   17.5980  -18.4450    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 18 21  1  0
M  END
> <Source_Id>
C05301
HMDB00338
LMST02010027
C05301

> <Synonyms>
2-Hydroxyestradiol-17beta
 2-OH-Estradiol
2-Hydroxyestradiol
LMST02010027
2-Hydroxyestradiol-17beta

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyestradiol-17beta

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O

> <MMDid>
3363

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    0.0345    0.0241    0.0000 C   0  0  1  0  0  0
    0.7276   -0.3862    0.0000 C   0  0  2  0  0  0
   -0.6655   -0.3793    0.0000 C   0  0
    0.0414    0.8241    0.0000 C   0  0
    1.4241    0.0138    0.0000 C   0  0  1  0  0  0
    0.7276   -1.1897    0.0000 C   0  0
   -0.6690   -1.1828    0.0000 C   0  0
   -1.3621    0.0241    0.0000 C   0  0
    0.7414    1.2207    0.0000 C   0  0
    1.4276    0.8138    0.0000 C   0  0  2  0  0  0
    2.8069   -0.0034    0.0000 C   0  0
    0.0276   -1.5862    0.0000 C   0  0
   -1.3621   -1.5828    0.0000 C   0  0
   -2.0552   -0.3793    0.0000 C   0  0
    2.1276    1.2069    0.0000 C   0  0  2  0  0  0
    1.4241    1.6172    0.0000 C   0  0
    2.8172    0.7966    0.0000 C   0  0
   -2.0586   -1.1828    0.0000 C   0  0
   -2.7690    0.0345    0.0000 O   0  0
    2.1241    2.0138    0.0000 O   0  0
   -2.7586   -1.5828    0.0000 O   0  0
   -2.7690    0.8586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  1  1
 11 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  1
 18 21  1  0
 19 22  1  0
  7 12  1  0
  9 10  1  0
 14 18  1  0
 15 17  1  0
M  END
> <Source_Id>
C05302
HMDB00405
LMST02010035

> <Synonyms>
2-Methoxyestradiol-17beta
2-Methoxyestradiol
LMST02010035

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxyestradiol-17beta

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O

> <MMDid>
3364

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 65 71  0  0  1  0            999 V2000
   -1.0000    1.2000    0.0000 C   0  0
   -1.6724    0.8897    0.0000 C   0  0
   -1.0069    1.8414    0.0000 N   0  0
   -0.4379    0.8586    0.0000 C   0  0
   -2.3552    1.1966    0.0000 C   0  0
   -1.6690    0.1172    0.0000 C   0  0
   -0.2448    1.8483    0.0000 C   0  0
   -1.6586    2.4828    0.0000 Mg  0  0
    0.0552    1.3793    0.0000 C   0  0
   -0.4379    0.1172    0.0000 C   0  0
   -2.7828    0.9172    0.0000 C   0  0  2  0  0  0
   -2.3586    1.9414    0.0000 N   0  0
   -1.3793   -0.7379    0.0000 C   0  0
    0.1345    2.5172    0.0000 C   0  0
   -2.3552    3.1655    0.0000 N   0  0
    0.6897    1.3621    0.0000 C   0  0
    0.1103   -0.4310    0.0000 O   0  0
   -3.3759    1.4483    0.0000 C   0  0  1  0  0  0
   -2.4621    0.2862    0.0000 C   0  0
   -3.0724    1.9414    0.0000 C   0  0
   -1.8966   -1.2000    0.0000 O   0  0
   -0.6414   -0.7345    0.0000 O   0  0
   -0.2552    3.1655    0.0000 C   0  0
   -2.3552    3.9379    0.0000 C   0  0
   -3.0621    3.1655    0.0000 C   0  0
   -4.0862    1.6931    0.0000 C   0  0
   -2.4517   -2.3517    0.0000 C   0  0
   -3.4138    2.5586    0.0000 C   0  0
   -1.2172   -1.6483    0.0000 C   0  0
    0.0552    3.7759    0.0000 C   0  0
   -1.0138    3.1655    0.0000 N   0  0
   -2.9069    4.2069    0.0000 C   0  0
   -1.6931    4.3207    0.0000 C   0  0
   -3.4000    3.7241    0.0000 C   0  0
   -1.7759   -2.7414    0.0000 C   0  0
   -0.4379    4.2690    0.0000 C   0  0
    0.6793    4.0586    0.0000 C   0  0
   -1.0138    3.9379    0.0000 C   0  0
   -2.8897    4.8517    0.0000 C   0  0
   -4.2793    3.7069    0.0000 C   0  0
   -1.7793   -3.5069    0.0000 O   0  0
   -1.3793   -2.2862    0.0000 O   0  0
   -0.4414    5.0069    0.0000 C   0  0
    1.1207    3.4310    0.0000 C   0  0
   -2.3379    5.1310    0.0000 C   0  0
   -1.1069   -3.8931    0.0000 C   0  0
   -0.4966   -3.5483    0.0000 C   0  0
    0.1103   -3.9000    0.0000 C   0  0
    0.7207   -3.5483    0.0000 C   0  0
    0.1103   -4.6000    0.0000 C   0  0
    1.3241   -3.9000    0.0000 C   0  0
    1.9310   -3.5483    0.0000 C   0  0
    2.5379   -3.9000    0.0000 C   0  0
    3.1448   -3.5483    0.0000 C   0  0
    2.5379   -4.6000    0.0000 C   0  0
    3.7483   -3.9000    0.0000 C   0  0
    4.3621   -3.5483    0.0000 C   0  0
    4.9655   -3.9000    0.0000 C   0  0
    5.5690   -3.5483    0.0000 C   0  0
    4.9655   -4.6000    0.0000 C   0  0
    6.1759   -3.9000    0.0000 C   0  0
    6.7828   -3.5483    0.0000 C   0  0
    7.3862   -3.9000    0.0000 C   0  0
    7.9965   -3.5483    0.0000 C   0  0
    7.3862   -4.6000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 11 19  1  1
 12 20  1  0
 13 21  1  0
 13 22  2  0
 14 23  1  0
 15 24  1  0
 15 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  2  0
 21 29  1  0
 23 30  1  0
 23 31  2  0
 24 32  2  0
 24 33  1  0
 25 34  2  0
 27 35  1  0
 30 36  2  0
 30 37  1  0
 31 38  1  0
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  2  0
 36 43  1  0
 37 44  1  0
 39 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
  6 10  1  0
  7  9  1  0
 18 20  1  0
 25 28  1  0
 32 34  1  0
 33 38  2  0
 36 38  1  0
M  END
> <Source_Id>
C05306

> <Synonyms>
Chlorophyll a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorophyll a

> <Canonical_Smiles>
CCC1=C(C)\C\2=C\c3c(C=C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)[C@@H]5C)C6=C7N([Mg]n34)\C(=C/C1=N2)\C(=C7C(=O)C6C(=O)OC)C

> <MMDid>
3365

> <Molecular_Formula>
C55H72MgN4O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
995.454739

$$$$

  SciTegic01210910582D

 66 72  0  0  1  0            999 V2000
   -1.0035    1.1172    0.0000 C   0  0
   -1.6759    0.8034    0.0000 C   0  0
   -1.0103    1.7621    0.0000 N   0  0
   -0.4414    0.7793    0.0000 C   0  0
   -2.3586    1.1138    0.0000 C   0  0
   -1.6724    0.0345    0.0000 C   0  0
   -0.2483    1.7690    0.0000 C   0  0
   -1.6621    2.4035    0.0000 Mg  0  0
    0.0517    1.2931    0.0000 C   0  0
   -0.4414    0.0345    0.0000 C   0  0
   -2.7828    0.8379    0.0000 C   0  0  2  0  0  0
   -2.3621    1.8586    0.0000 N   0  0
   -1.3828   -0.8207    0.0000 C   0  0
    0.1310    2.4345    0.0000 C   0  0
   -2.3586    3.0862    0.0000 N   0  0
    0.6862    1.2828    0.0000 C   0  0
    0.1069   -0.5172    0.0000 O   0  0
   -3.3793    1.3655    0.0000 C   0  0  1  0  0  0
   -2.4621    0.2034    0.0000 C   0  0
   -3.0759    1.8586    0.0000 C   0  0
   -1.8966   -1.2862    0.0000 O   0  0
   -0.6448   -0.8172    0.0000 O   0  0
   -0.2586    3.0862    0.0000 C   0  0
   -2.3586    3.8552    0.0000 C   0  0
   -3.0655    3.0862    0.0000 C   0  0
   -4.0897    1.6069    0.0000 C   0  0
   -2.4552   -2.4310    0.0000 C   0  0
   -3.4172    2.4759    0.0000 C   0  0
   -1.2241   -1.7276    0.0000 C   0  0
    0.0517    3.6931    0.0000 C   0  0
   -1.0138    3.0862    0.0000 N   0  0
   -2.9069    4.1276    0.0000 C   0  0
   -1.6965    4.2448    0.0000 C   0  0
   -3.4034    3.6448    0.0000 C   0  0
   -1.7759   -2.8241    0.0000 C   0  0
   -0.4414    4.1897    0.0000 C   0  0
    0.6759    3.9759    0.0000 C   0  0
   -1.0138    3.8552    0.0000 C   0  0
   -2.8931    4.7724    0.0000 C   0  0
   -4.2828    3.6241    0.0000 C   0  0
   -1.7793   -3.5897    0.0000 O   0  0
   -1.3828   -2.3690    0.0000 O   0  0
   -0.4448    4.9241    0.0000 C   0  0
    1.1172    3.3483    0.0000 C   0  0
   -2.3414    5.0517    0.0000 C   0  0
   -1.1103   -3.9793    0.0000 C   0  0
    0.1897    5.2966    0.0000 O   0  0
   -0.4966   -3.6276    0.0000 C   0  0
    0.1069   -3.9828    0.0000 C   0  0
    0.7172   -3.6276    0.0000 C   0  0
    0.1069   -4.6828    0.0000 C   0  0
    1.3207   -3.9828    0.0000 C   0  0
    1.9276   -3.6276    0.0000 C   0  0
    2.5345   -3.9828    0.0000 C   0  0
    3.1414   -3.6276    0.0000 C   0  0
    2.5345   -4.6828    0.0000 C   0  0
    3.7483   -3.9828    0.0000 C   0  0
    4.3552   -3.6276    0.0000 C   0  0
    4.9621   -3.9828    0.0000 C   0  0
    5.5655   -3.6276    0.0000 C   0  0
    4.9621   -4.6828    0.0000 C   0  0
    6.1724   -3.9828    0.0000 C   0  0
    6.7793   -3.6276    0.0000 C   0  0
    7.3862   -3.9828    0.0000 C   0  0
    7.9931   -3.6276    0.0000 C   0  0
    7.3862   -4.6828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 11 19  1  1
 12 20  1  0
 13 21  1  0
 13 22  2  0
 14 23  1  0
 15 24  1  0
 15 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  2  0
 21 29  1  0
 23 30  1  0
 23 31  2  0
 24 32  2  0
 24 33  1  0
 25 34  2  0
 27 35  1  0
 30 36  2  0
 30 37  1  0
 31 38  1  0
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  2  0
 36 43  1  0
 37 44  1  0
 39 45  2  0
 41 46  1  0
 43 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
  6 10  1  0
  7  9  1  0
 18 20  1  0
 25 28  1  0
 32 34  1  0
 33 38  2  0
 36 38  1  0
M  END
> <Source_Id>
C05307

> <Synonyms>
Chlorophyll b

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorophyll b

> <Canonical_Smiles>
CCC1=C(C=O)\C\2=C\c3c(C=C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)[C@@H]5C)C6=C7N([Mg]n34)\C(=C/C1=N2)\C(=C7C(=O)C6C(=O)OC)C

> <MMDid>
3366

> <Molecular_Formula>
C55H70MgN4O6

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.434004

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   22.7500  -11.2000    0.0000 C   0  0
   23.6600  -12.3200    0.0000 C   0  0
   24.8500  -13.0200    0.0000 C   0  0
   26.1100  -12.3200    0.0000 C   0  0
   22.4700  -13.0200    0.0000 C   0  0
   21.2100  -12.3200    0.0000 C   0  0
   20.0200  -13.0200    0.0000 C   0  0
   18.8300  -12.3200    0.0000 C   0  0
   17.5700  -13.0200    0.0000 C   0  0
   18.8300  -10.9200    0.0000 C   0  0
   24.5700  -11.2000    0.0000 O   0  0
   24.5700   -9.7300    0.0000 P   0  0
   25.9700   -9.7300    0.0000 O   0  0
   23.1700   -9.7300    0.0000 O   0  0
   24.5700   -8.3300    0.0000 O   0  0
   27.3700   -9.7300    0.0000 P   0  0
   28.7700   -9.7300    0.0000 O   0  0
   27.3700  -11.2000    0.0000 O   0  0
   27.3700   -8.2600    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source_Id>
C05308

> <Synonyms>
Linalyl diphosphate
 LPP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linalyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(C)(OP(=O)(O)OP(=O)(O)O)C=C)C

> <MMDid>
3367

> <Molecular_Formula>
C10H20O7P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.068429

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    3.9823  -13.0328    0.0000 C   0  0
    4.7030  -12.6224    0.0000 C   0  0
    3.9789  -13.8603    0.0000 C   0  0
    3.2685  -12.6190    0.0000 C   0  0
    4.7065  -11.7948    0.0000 C   0  0
    5.4203  -13.0397    0.0000 N   0  0
    4.6961  -14.2810    0.0000 C   0  0
    3.2685  -14.2776    0.0000 C   0  0
    2.5478  -13.0328    0.0000 C   0  0
    5.4203  -11.3707    0.0000 C   0  0
    5.4168  -13.8672    0.0000 C   0  0
    6.2444  -13.0362    0.0000 C   0  0
    2.5478  -13.8603    0.0000 C   0  0
    6.1375  -11.7879    0.0000 C   0  0
    5.4203  -10.5431    0.0000 C   0  0
    6.8547  -11.3707    0.0000 C   0  0
    6.1375  -10.1328    0.0000 C   0  0
    6.8547  -10.5431    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 11  1  0
  9 13  2  0
 17 18  1  0
M  END
> <Source_Id>
C05314
N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL

> <Synonyms>
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline
 N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline
N-methyl-(R,S)-tetrahydrobenzylisoquinoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Methyl-(R,S)-tetrahydrobenzylisoquinoline

> <Canonical_Smiles>
CN1CCc2ccccc2C1Cc3ccccc3

> <MMDid>
3368

> <Molecular_Formula>
C17H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.151749

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -0.1069    0.2276    0.0000 C   0  0
   -0.8310    0.6276    0.0000 C   0  0
    0.6069    0.6448    0.0000 N   0  3
   -0.1034   -0.5966    0.0000 C   0  0
   -0.8379    1.4552    0.0000 C   0  0
   -1.5414    0.2000    0.0000 C   0  0
    1.3207    0.2414    0.0000 C   0  0
    0.5966    1.4724    0.0000 C   0  0
    0.6207   -1.0035    0.0000 C   0  0
   -1.5655    1.8655    0.0000 C   0  0
   -0.1276    1.8793    0.0000 C   0  0
   -2.2690    0.6034    0.0000 C   0  0
    1.3310   -0.5862    0.0000 C   0  0
    0.6241   -1.8310    0.0000 C   0  0
   -2.2828    1.4345    0.0000 C   0  0
   -2.9759    0.1793    0.0000 O   0  0
    2.0448   -0.9966    0.0000 C   0  0
    1.3414   -2.2345    0.0000 C   0  0
   -3.0035    1.8345    0.0000 O   0  0
   -3.6966    0.5793    0.0000 C   0  0
    2.0552   -1.8172    0.0000 C   0  0
    2.7621   -0.5724    0.0000 O   0  0
   -3.7103    1.4103    0.0000 C   0  0
    2.7724   -2.2310    0.0000 O   0  0
    3.4793   -0.9759    0.0000 C   0  0
    3.4931   -1.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C05315
PALMATINE

> <Synonyms>
Palmatine
 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium
palmatine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Palmatine

> <Canonical_Smiles>
COc1ccc2cc3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC

> <MMDid>
3369

> <Molecular_Formula>
C21H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
352.155433

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
   15.6523  -13.6772    0.0000 C   0  0
   14.9386  -14.0880    0.0000 C   0  0
   16.3701  -14.1034    0.0000 C   0  0
   15.6663  -12.8556    0.0000 C   0  0
   14.9232  -14.9110    0.0000 C   0  0
   14.2222  -13.6632    0.0000 C   0  0
   17.0838  -13.6996    0.0000 C   0  0
   16.3631  -14.9320    0.0000 N   0  0
   16.3855  -12.4518    0.0000 C   0  0
   15.6411  -15.3373    0.0000 C   0  0
   13.5015  -14.0810    0.0000 C   0  0
   14.2277  -12.8402    0.0000 O   0  0
   17.0978  -12.8725    0.0000 C   0  0
   17.7877  -14.1188    0.0000 C   0  0
   17.0809  -15.3443    0.0000 C   0  0
   13.5099  -12.4265    0.0000 C   0  0
   17.8101  -12.4743    0.0000 C   0  0
   18.5055  -13.7094    0.0000 C   0  0
   18.5195  -12.8864    0.0000 C   0  0
   19.2809  -13.9787    0.0000 O   0  0
   19.3033  -12.6509    0.0000 O   0  0
   19.7772  -13.3211    0.0000 C   0  0
   14.2072  -15.3323    0.0000 C   0  0
   13.4945  -14.9096    0.0000 C   0  0
   12.8722  -15.4568    0.0000 O   0  0
   13.2004  -16.2176    0.0000 C   0  0
   14.0254  -16.1407    0.0000 O   0  0
   16.3946  -11.6269    0.0000 O   0  0
   15.6847  -11.2066    0.0000 C   0  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  1  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  2  6  1  0
  9 28  1  0
  3  7  1  0
 28 29  1  0
M  END
> <Source_Id>
C05316
DIHYDROMACARPINE

> <Synonyms>
Dihydromacarpine
 13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3- dioxolo[4,5-i]phenanthridine
dihydromacarpine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydromacarpine

> <Canonical_Smiles>
COc1cc2OCOc2c3CN(C)c4c(cc(OC)c5cc6OCOc6cc45)c13

> <MMDid>
3370

> <Molecular_Formula>
C22H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.121239

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.7793   -0.5862    0.0000 C   0  0
   -0.7828   -1.4172    0.0000 C   0  0
   -0.0586   -0.1759    0.0000 C   0  0
   -1.4966   -0.1759    0.0000 C   0  0
   -1.4966   -1.8310    0.0000 C   0  0
   -0.0655   -1.8345    0.0000 C   0  0
   -0.0552    0.6517    0.0000 C   0  0
    0.6586   -0.5931    0.0000 N   0  0
   -2.2172   -0.5862    0.0000 C   0  0
   -2.2172   -1.4172    0.0000 C   0  0
    0.6552   -1.4207    0.0000 C   0  0
    0.6621    1.0621    0.0000 C   0  0
   -2.9310   -0.1724    0.0000 O   0  0
   -2.9310   -1.8276    0.0000 O   0  0
    1.3724    0.6448    0.0000 C   0  0
    0.6621    1.8862    0.0000 C   0  0
   -3.6517   -1.4138    0.0000 C   0  0
    2.0862    1.0552    0.0000 C   0  0
    1.3793    2.2966    0.0000 C   0  0
    2.0897    1.8793    0.0000 C   0  0
    2.8000    0.6379    0.0000 O   0  0
    2.8069    2.2897    0.0000 O   0  0
    3.5103    1.0552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  8 11  1  0
  9 10  2  0
 19 20  1  0
M  END
> <Source_Id>
C05317
NORORIENTALINE

> <Synonyms>
Nororientaline
nororientaline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nororientaline

> <Canonical_Smiles>
COc1cc(CC2NCCc3cc(OC)c(O)cc23)ccc1O

> <MMDid>
3371

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   28.8177  -20.9393    0.0000 C   0  0  1  0  0  0
   27.6024  -21.6402    0.0000 C   0  0
   30.0385  -21.6286    0.0000 N   0  3  2  0  0  0
   28.8060  -19.5371    0.0000 C   0  0
   27.6141  -23.0482    0.0000 C   0  0
   26.3874  -20.9332    0.0000 C   0  0
   31.2478  -20.9101    0.0000 C   0  0
   30.0503  -23.0308    0.0000 C   0  0
   30.0153  -18.8243    0.0000 C   0  0
   26.3874  -23.7609    0.0000 C   0  0
   28.8351  -23.7435    0.0000 C   0  0
   25.1663  -21.6343    0.0000 C   0  0
   31.2305  -19.5079    0.0000 C   0  0
   29.9977  -17.4339    0.0000 C   0  0
   25.1663  -23.0541    0.0000 C   0  0
   32.3578  -18.8009    0.0000 C   0  0
   31.1954  -16.7211    0.0000 C   0  0
   32.4105  -17.3988    0.0000 C   0  0
   31.7410  -22.8186    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 17 18  1  0
  3 19  1  1
M  CHG  1   3   1
M  END
> <Source_Id>
C05318

> <Synonyms>
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine

> <Canonical_Smiles>
C[N@@+]12CCc3ccccc3[C@@H]1Cc4ccccc4C2

> <MMDid>
3372

> <Molecular_Formula>
C18H20N

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
250.160123

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    0.0379    0.1138    0.0000 C   0  0  2  0  0  0
    0.0310    0.9172    0.0000 C   0  0
    0.7241   -0.2931    0.0000 C   0  0
   -0.6690   -0.2828    0.0000 C   0  0
    0.7241    0.5241    0.0000 C   0  0
    0.7310    1.3172    0.0000 C   0  0
   -0.6690    1.3172    0.0000 C   0  0
    1.4241    0.1069    0.0000 C   0  0  1  0  0  0
    0.7241   -1.0966    0.0000 C   0  0
   -0.6690   -1.0862    0.0000 C   0  0
    2.1172    0.5103    0.0000 C   0  0
    1.4310    0.9138    0.0000 C   0  0
    0.7310    2.1276    0.0000 C   0  0
   -0.6690    2.1276    0.0000 C   0  0
   -1.3621    0.9138    0.0000 O   0  0
    2.1241   -0.3000    0.0000 N   0  0
    0.0241   -1.4931    0.0000 C   0  0  1  0  0  0
   -1.3862   -1.4966    0.0000 O   0  0
    0.0379    2.5310    0.0000 C   0  0
   -1.3690    2.5310    0.0000 O   0  0
    2.9035   -0.0862    0.0000 C   0  0
    0.0138   -2.3069    0.0000 O   0  0
   -2.1000   -1.0793    0.0000 C   0  0
   -2.0690    2.1276    0.0000 C   0  0
   -0.7034   -2.7138    0.0000 C   0  0
   -1.4138   -2.2966    0.0000 C   0  0
   -0.7103   -3.5379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  6
 18 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
  8 12  1  0
 10 17  1  0
 11 16  1  0
 14 19  2  0
M  END
> <Source_Id>
C05322

> <Synonyms>
7-O-Acetylsalutaridinol
 Salutaridinol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-Acetylsalutaridinol

> <Canonical_Smiles>
COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(=O)C

> <MMDid>
3373

> <Molecular_Formula>
C21H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.173274

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   19.9531  -22.2670    0.0000 N   0  0
   21.1703  -21.5642    0.0000 C   0  0
   22.3876  -22.2670    0.0000 C   0  0
   23.6048  -21.5642    0.0000 C   0  0  1  0  0  0
   24.8220  -22.2670    0.0000 C   0  0
   23.6048  -20.1586    0.0000 N   0  0
   26.0244  -21.5727    0.0000 O   0  0
   24.8221  -23.6724    0.0000 O   0  0
   24.8241  -19.4546    0.0000 C   0  0
   26.0254  -20.1484    0.0000 C   0  0
   27.2169  -19.4605    0.0000 C   0  0  1  0  0  0
   28.4131  -20.1514    0.0000 C   0  0
   29.6072  -19.4620    0.0000 O   0  0
   28.4131  -21.5639    0.0000 O   0  0
   27.2171  -18.0505    0.0000 N   0  0
   18.5475  -22.2670    0.0000 C   0  0  1  0  0  0
   19.9531  -23.6725    0.0000 C   0  0
   18.5475  -23.6725    0.0000 C   0  0
   17.5537  -21.2731    0.0000 C   0  0
   16.2028  -21.6351    0.0000 O   0  0
   17.9156  -19.9223    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  6
  1 16  1  0
  1 17  1  0
 16 18  1  0
 18 17  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C05324

> <Synonyms>
Nicotianamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nicotianamine

> <Canonical_Smiles>
N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O

> <MMDid>
3374

> <Molecular_Formula>
C12H21N3O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.143037

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5793   -0.2966    0.0000 C   0  0  1  0  0  0
    0.4000    0.5069    0.0000 C   0  0
    0.0586   -0.9345    0.0000 C   0  0
    1.3828   -0.4897    0.0000 N   0  0
   -0.3414    0.8724    0.0000 N   0  0
    1.0517    1.0172    0.0000 O   0  0
   -0.7690   -0.9276    0.0000 C   0  0
   -1.0862    0.5276    0.0000 C   0  0
   -1.2759   -0.2759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Source_Id>
C05328

> <Synonyms>
D-2-Amino-hexano-6-lactam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-2-Amino-hexano-6-lactam

> <Canonical_Smiles>
N[C@@H]1CCCCNC1=O

> <MMDid>
3375

> <Molecular_Formula>
C6H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.094963

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.2310   -0.1483    0.0000 C   0  0
    0.6241    0.0621    0.0000 C   0  0
   -0.7621    0.3793    0.0000 C   0  0
   -0.6034   -0.8034    0.0000 N   0  0
    1.1448   -0.4759    0.0000 C   0  0
   -1.4828    0.1793    0.0000 O   0  0
   -0.5655    1.1035    0.0000 O   0  0
    1.8724   -0.2966    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C05330
HMDB00742
CPD-8826
HOMO-CYS
DB04422

> <Synonyms>
Homocysteine
 2-Amino-4-mercaptobutyric acid
Homocysteine
D-homocysteine
L-homocysteine
2-Amino-4-Mercapto-Butyric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Homocysteine

> <Canonical_Smiles>
NC(CCS)C(=O)O

> <MMDid>
3376

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0172   -0.1517    0.0000 C   0  0
   -0.6414   -0.5345    0.0000 C   0  0
    0.0172    0.6069    0.0000 C   0  0
    0.6690   -0.5276    0.0000 C   0  0
   -1.2897   -0.1517    0.0000 C   0  0
   -0.6414    0.9793    0.0000 C   0  0
    1.3172   -0.1483    0.0000 C   0  0
   -1.2897    0.6069    0.0000 C   0  0
    1.8448   -0.6759    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C05332
HMDB02017
PHENYLETHYLAMINE

> <Synonyms>
Phenethylamine
 2-Phenylethylamine
 beta-Phenylethylamine
 Phenylethylamine
Benzeneethanamine
phenylethylamine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenethylamine

> <Canonical_Smiles>
NCCc1ccccc1

> <MMDid>
3377

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   10.9818  -11.5913    0.0000 C   0  0
   10.9852  -10.7602    0.0000 C   0  0
   11.6990  -12.0051    0.0000 C   0  0
   10.2680  -12.0051    0.0000 C   0  0
   11.7059  -10.3499    0.0000 O   0  0
   10.2680  -10.3464    0.0000 C   0  0
   12.4163  -11.5982    0.0000 C   0  0
   11.6956  -12.8361    0.0000 O   0  0
    9.5473  -11.5913    0.0000 C   0  0
   10.2714  -12.8327    0.0000 O   0  0
   12.4197  -10.7671    0.0000 C   0  0  1  0  0  0
    9.5473  -10.7602    0.0000 C   0  0
   13.1404  -10.3533    0.0000 C   0  0
    8.8301  -10.3464    0.0000 O   0  0
   13.8542  -10.7775    0.0000 C   0  0
   13.1404   -9.5257    0.0000 C   0  0
   14.5749  -10.3637    0.0000 C   0  0
   13.8611   -9.1189    0.0000 C   0  0
   14.5783   -9.5326    0.0000 C   0  0
   15.2990   -9.1223    0.0000 O   0  0
   16.0109   -9.5391    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  6
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 11  1  0
  9 12  2  0
 18 19  1  0
 20 21  1  0
M  END
> <Source_Id>
C05334

> <Synonyms>
4'-Methoxy-5,7-dihydroxyflavonone
 Isosakuranetin
 4'-Methylnaringenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Methoxy-5,7-dihydroxyflavonone

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
3378

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   20.1568  -16.7987    0.0000 O   0  0
   21.3173  -17.4688    0.0000 C   0  0
   22.4779  -16.7987    0.0000 C   0  0  2  0  0  0
   23.6385  -17.4688    0.0000 C   0  0
   24.7990  -16.7987    0.0000 C   0  0
   21.3173  -18.8086    0.0000 O   0  0
   22.4779  -15.4588    0.0000 N   0  0
   25.9977  -17.4909    0.0000 Se  0  0
   27.8854  -16.8051    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  1
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C05335

> <Synonyms>
Selenomethionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Selenomethionine

> <Canonical_Smiles>
C[Se]CC[C@H](N)C(=O)O

> <MMDid>
3379

> <Molecular_Formula>
C5H11NO2Se

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.0014556

$$$$

  SciTegic01210910582D

 75 81  0  0  1  0            999 V2000
   27.6124  -27.5457    0.0000 C   0  0  1  0  0  0
   28.6017  -28.1522    0.0000 C   0  0  1  0  0  0
   27.5503  -26.2844    0.0000 C   0  0  1  0  0  0
   25.3268  -27.5701    0.0000 C   0  0
   29.7419  -27.5619    0.0000 C   0  0  1  0  0  0
   28.6261  -29.4542    0.0000 C   0  0  1  0  0  0
   26.4426  -25.6294    0.0000 C   0  0  2  0  0  0
   28.6422  -25.6455    0.0000 C   0  0
   27.5503  -24.9500    0.0000 C   0  0
   25.3348  -26.2682    0.0000 C   0  0
   30.8416  -28.2007    0.0000 C   0  0  2  0  0  0
   29.7501  -26.2844    0.0000 C   0  0
   29.7257  -30.1092    0.0000 C   0  0
   27.4697  -30.1092    0.0000 O   0  0
   26.4741  -24.3031    0.0000 C   0  0  1  0  0  0
   30.8801  -29.4703    0.0000 C   0  0  2  0  0  0
   31.9495  -27.5701    0.0000 C   0  0
   30.8416  -26.8746    0.0000 C   0  0
   25.2639  -23.6401    0.0000 C   0  0
   31.9333  -30.1253    0.0000 C   0  0
   33.0573  -28.2089    0.0000 C   0  0
   24.1076  -24.2951    0.0000 C   0  0
   33.0494  -29.4783    0.0000 C   0  0  1  0  0  0
   22.9674  -23.6239    0.0000 C   0  0
   34.1894  -30.1495    0.0000 O   0  0
   21.8190  -24.2868    0.0000 S   0  0
   22.9512  -22.3866    0.0000 O   0  0
   20.6788  -23.6239    0.0000 C   0  0
   19.5305  -24.2868    0.0000 C   0  0
   18.3824  -23.6239    0.0000 N   0  0
   17.2340  -24.2868    0.0000 C   0  0
   16.0938  -23.6239    0.0000 C   0  0
   17.2340  -25.6050    0.0000 O   0  0
   14.9456  -24.2868    0.0000 C   0  0
   13.7972  -23.6239    0.0000 N   0  0
   12.6492  -24.2868    0.0000 C   0  0
   11.5087  -23.6239    0.0000 C   0  0
   12.6571  -25.6132    0.0000 O   0  0
   10.3606  -24.2868    0.0000 C   0  0
   11.5087  -22.2977    0.0000 O   0  0
    9.2122  -23.6239    0.0000 C   0  0
   10.3444  -25.4596    0.0000 C   0  0
   10.3829  -22.9204    0.0000 C   0  0
    8.0720  -24.2868    0.0000 O   0  0
    6.6974  -24.2645    0.0000 P   0  0
    6.6893  -21.6104    0.0000 O   0  0
    6.6732  -25.8334    0.0000 O   0  0
    5.3633  -24.2401    0.0000 O   0  0
    6.6893  -18.8125    0.0000 P   0  0
    8.7999  -18.7881    0.0000 O   0  0
    6.6974  -17.4702    0.0000 O   0  0
    5.3550  -18.7881    0.0000 O   0  0
   10.6113  -17.9310    0.0000 C   0  0
   11.8485  -18.3191    0.0000 C   0  0  2  0  0  0
   12.2690  -19.5808    0.0000 C   0  0  2  0  0  0
   12.9240  -17.5509    0.0000 O   0  0
   13.6193  -19.5808    0.0000 C   0  0  2  0  0  0
   11.5896  -20.5348    0.0000 O   0  0
   14.0238  -18.3435    0.0000 C   0  0  2  0  0  0
   14.3957  -20.6562    0.0000 O   0  0
   10.1826  -20.5268    0.0000 P   0  0
   14.5655  -16.0388    0.0000 N   0  0
   10.1245  -19.2653    0.0000 O   0  0
    8.8888  -20.5591    0.0000 O   0  0
   10.1746  -21.8529    0.0000 O   0  0
   12.2528  -16.0388    0.0000 C   0  0
   14.5735  -14.7044    0.0000 C   0  0
   12.2528  -14.7044    0.0000 C   0  0
   11.0964  -16.7182    0.0000 N   0  0
   13.4171  -14.0253    0.0000 N   0  0
   11.0964  -14.0415    0.0000 C   0  0
    9.9481  -16.0388    0.0000 C   0  0
    9.9481  -14.7044    0.0000 N   0  0
   11.0882  -12.7154    0.0000 N   0  0
   27.6819  -23.6067    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 16 20  1  1
 17 21  1  0
 19 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
 37 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  1  0
 54 53  1  1
 54 55  1  0
 54 56  1  0
 55 57  1  0
 55 58  1  6
 56 59  1  0
 57 60  1  6
 58 61  1  0
 59 62  1  1
 61 63  1  0
 61 64  1  0
 61 65  2  0
 62 66  1  0
 62 67  1  0
 66 68  2  0
 66 69  1  0
 67 70  2  0
 68 71  1  0
 69 72  2  0
 71 73  2  0
 71 74  1  0
  7 10  1  6
  8 12  1  0
 13 16  1  0
 21 23  1  0
 57 59  1  0
 68 70  1  0
 72 73  1  0
 15 75  1  1
M  END
> <Source_Id>
C05337
HMDB06292

> <Synonyms>
Chenodeoxycholoyl-CoA
Chenodeoxycholoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chenodeoxycholoyl-CoA

> <Canonical_Smiles>
C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]45C

> <MMDid>
3380

> <Molecular_Formula>
C45H74N7O19P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.39731

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
    0.1586    2.6034    0.0000 N   0  0
   -0.1310    1.3966    0.0000 C   0  0  1  0  0  0
   -1.0586    2.6034    0.0000 C   0  0
    0.1586    3.3103    0.0000 C   0  0
   -0.3414    0.7414    0.0000 C   0  0  1  0  0  0
   -0.7069    1.8103    0.0000 O   0  0
   -1.0586    3.3103    0.0000 C   0  0
   -1.6690    2.2483    0.0000 N   0  0
   -0.4483    3.6621    0.0000 N   0  0
   -1.0517    0.7414    0.0000 C   0  0  1  0  0  0
    0.0690    0.1793    0.0000 O   0  0
   -1.2724    1.4069    0.0000 C   0  0  1  0  0  0
   -1.6690    3.6552    0.0000 C   0  0
   -2.2724    2.6034    0.0000 C   0  0
   -1.4069    0.2414    0.0000 O   0  0
   -1.9241    1.6103    0.0000 C   0  0
   -2.2724    3.3103    0.0000 N   0  0
   -1.6724    4.3517    0.0000 N   0  0
   -2.1483    0.2483    0.0000 P   0  0
   -2.8759    1.1621    0.0000 O   0  0
   -2.0966    0.9103    0.0000 O   0  0
   -2.8310    0.2310    0.0000 O   0  0
   -2.1552   -0.4517    0.0000 O   0  0
   -3.9862    1.1483    0.0000 P   0  0
   -3.9862   -0.3241    0.0000 O   0  0
   -3.9828    1.8517    0.0000 O   0  0
   -4.6862    1.1448    0.0000 O   0  0
   -3.9828   -1.7448    0.0000 P   0  0
   -3.2586   -1.7310    0.0000 O   0  0
   -3.9966   -2.5690    0.0000 O   0  0
   -4.6828   -1.7310    0.0000 O   0  0
   -2.6586   -1.3828    0.0000 C   0  0
   -2.0552   -1.7310    0.0000 C   0  0
   -1.4517   -1.3828    0.0000 C   0  0
   -2.0621   -2.3517    0.0000 C   0  0
   -2.0690   -1.0103    0.0000 C   0  0
   -0.8483   -1.7310    0.0000 C   0  0
   -1.4517   -0.6862    0.0000 O   0  0
   -0.2483   -1.3828    0.0000 N   0  0
   -0.8483   -2.4276    0.0000 O   0  0
    0.3552   -1.7310    0.0000 C   0  0
    0.9586   -1.3828    0.0000 C   0  0
    1.5621   -1.7310    0.0000 C   0  0
    2.1655   -1.3828    0.0000 N   0  0
    1.5621   -2.4276    0.0000 O   0  0
    2.7655   -1.7310    0.0000 C   0  0
    3.3690   -1.3828    0.0000 C   0  0
    3.9724   -1.7310    0.0000 S   0  0
    4.5759   -1.3828    0.0000 C   0  0
    5.1793   -1.7310    0.0000 C   0  0
    4.5759   -0.6862    0.0000 O   0  0
    5.7828   -1.3828    0.0000 C   0  0
    6.3862   -1.7310    0.0000 C   0  0
    5.7828   -0.6897    0.0000 C   0  0
    6.9897   -1.3862    0.0000 C   0  0
    6.3828   -0.3379    0.0000 C   0  0
    6.9862   -0.6862    0.0000 C   0  0
    7.5897   -0.3345    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  2  0
 54 56  1  0
 55 57  1  0
 57 58  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  2  0
M  END
> <Source_Id>
C05338
HMDB03967

> <Synonyms>
4-Hydroxyphenylacetyl-CoA
4-Hydroxyphenylacetyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccc(O)cc4

> <MMDid>
3381

> <Molecular_Formula>
C29H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.151995

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   25.9000  -17.9900    0.0000 P   0  0  0  0  0  5
   25.9000  -16.5900    0.0000 O   0  0
   27.3000  -17.9900    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
M  END
> <Source_Id>
C05339
D02334

> <Synonyms>
Phosphinate
 Phosphinic acid
 Hypophosphorous acid
 Hyopophosphite
Hypophosphorous acid (NF)
 phosphinic acid

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphinate

> <Canonical_Smiles>
O[PH2]=O

> <MMDid>
3382

> <Molecular_Formula>
H3O2P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
65.987067

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   -0.5276    0.0483    0.0000 C   0  0  1  0  0  0
   -1.5276   -0.9621    0.0000 N   0  0
    0.4724   -0.9552    0.0000 C   0  0
   -0.5379    1.4690    0.0000 C   0  0
   -2.5276    0.0448    0.0000 C   0  0
    1.4655    0.0517    0.0000 C   0  0
   -1.5414    2.4724    0.0000 O   0  0
    0.6931    2.1862    0.0000 O   0  0
   -3.5276   -0.9655    0.0000 C   0  0
   -2.5345    1.4655    0.0000 O   0  0
    2.4724   -0.9483    0.0000 C   0  0
   -4.5276    0.0345    0.0000 C   0  0
    3.4655    0.0552    0.0000 N   0  0
   -5.7138   -0.7517    0.0000 N   0  0
    4.4724   -0.9448    0.0000 C   0  0
    5.4655    0.0586    0.0000 N   0  0
    4.4655   -2.3621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C05340

> <Synonyms>
beta-Alanyl-L-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Alanyl-L-arginine

> <Canonical_Smiles>
NCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
3383

> <Molecular_Formula>
C9H19N5O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.14879

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
    0.1103   -0.0897    0.0000 C   0  0  1  0  0  0
   -0.7310   -0.9414    0.0000 N   0  0
    0.9552   -0.9345    0.0000 C   0  0
    0.1069    1.1103    0.0000 C   0  0
   -1.5759   -0.0931    0.0000 C   0  0
    1.8000   -0.0862    0.0000 C   0  0
   -0.7448    1.9586    0.0000 O   0  0
    1.1448    1.7138    0.0000 O   0  0
   -2.4172   -0.9448    0.0000 C   0  0
   -1.5793    1.1069    0.0000 O   0  0
    2.6448   -0.9310    0.0000 C   0  0
   -3.2655   -0.0966    0.0000 C   0  0
    3.4862   -0.0828    0.0000 C   0  0
   -4.2655   -0.7655    0.0000 N   0  0
    4.3310   -0.9276    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C05341

> <Synonyms>
beta-Alanyl-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Alanyl-L-lysine

> <Canonical_Smiles>
NCCCC[C@H](NC(=O)CCN)C(=O)O

> <MMDid>
3384

> <Molecular_Formula>
C9H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.142642

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    1.1241   -1.1345    0.0000 C   0  0  2  0  0  0
    1.1724    0.7517    0.0000 N   0  0
    0.2103   -0.4655    0.0000 O   0  0
    0.7759   -2.2138    0.0000 C   0  0  1  0  0  0
    1.6862   -2.1069    0.0000 C   0  0
    0.1138    1.1000    0.0000 C   0  0
    1.8276    1.6448    0.0000 C   0  0
   -0.7034   -1.1345    0.0000 C   0  0  1  0  0  0
   -0.3552   -2.2138    0.0000 C   0  0  1  0  0  0
    1.0621   -3.3034    0.0000 O   0  0
    2.6655   -1.5345    0.0000 O   0  0
    0.1207    2.2069    0.0000 C   0  0
   -0.8414    0.5414    0.0000 N   0  0
    1.1828    2.5448    0.0000 N   0  0
   -1.5103   -0.3241    0.0000 C   0  0
   -0.9310   -3.1931    0.0000 O   0  0
   -0.8414    2.7621    0.0000 C   0  0
   -1.7966    1.0966    0.0000 C   0  0
   -2.3138   -1.1241    0.0000 O   0  0
   -1.7966    2.2069    0.0000 N   0  0
   -0.8483    3.8966    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
  9 16  1  6
 12 17  1  0
 13 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
  8  9  1  0
 12 14  1  0
 18 20  1  0
M  END
> <Source_Id>
C05342

> <Synonyms>
Psicofuranin
 Angustmycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psicofuranin

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@]3(CO)O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
3385

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.6517    0.5655    0.0000 C   0  0  2  0  0  0
    0.0034    0.1897    0.0000 C   0  0
    1.3035    0.1931    0.0000 C   0  0
    0.6517    1.3172    0.0000 O   0  0
    0.0034   -0.5690    0.0000 C   0  0
   -0.6552    0.5655    0.0000 C   0  0
    1.3035   -0.5586    0.0000 O   0  0
    1.9517    0.5724    0.0000 O   0  0
   -0.6552   -0.9517    0.0000 C   0  0
   -1.3035    0.1897    0.0000 C   0  0
   -1.3035   -0.5690    0.0000 C   0  0
   -1.9552   -0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
 11 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C05343

> <Synonyms>
(R)-4-Hydroxymandelate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-4-Hydroxymandelate

> <Canonical_Smiles>
O[C@@H](C(=O)O)c1ccc(O)cc1

> <MMDid>
3386

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   31.7984  -17.6137    0.0000 N   0  0
   30.4898  -17.1985    0.0000 C   0  0
   30.7290  -19.8721    0.0000 C   0  0  2  0  0  0
   32.6099  -16.5127    0.0000 C   0  0
   30.4898  -15.8145    0.0000 C   0  0
   29.2883  -17.8968    0.0000 N   0  0
   29.6154  -19.0794    0.0000 O   0  0
   30.3074  -21.1807    0.0000 C   0  0  1  0  0  0
   31.8046  -15.3929    0.0000 N   0  0
   29.2883  -15.1287    0.0000 C   0  0
   28.1055  -17.1985    0.0000 C   0  0
   28.5146  -19.8721    0.0000 C   0  0  1  0  0  0
   28.9298  -21.1807    0.0000 C   0  0  1  0  0  0
   31.1126  -22.2879    0.0000 O   0  0
   28.1055  -15.8145    0.0000 N   0  0
   29.2821  -13.7636    0.0000 O   0  0
   26.9166  -17.8779    0.0000 N   0  0
   27.2185  -19.4443    0.0000 C   0  0
   28.1245  -22.2879    0.0000 O   0  0
   26.1932  -20.3565    0.0000 O   0  0
   24.8281  -20.3565    0.0000 P   0  0
   23.4567  -20.3565    0.0000 O   0  0
   24.8281  -18.9851    0.0000 O   0  0
   24.8217  -21.7216    0.0000 O   0  0
   22.0915  -20.3565    0.0000 P   0  0
   20.7263  -20.3565    0.0000 O   0  0
   22.0915  -18.9851    0.0000 O   0  0
   22.0915  -21.7216    0.0000 O   0  0
   19.5436  -21.0422    0.0000 C   0  0  1  0  0  0
   19.5436  -22.4262    0.0000 C   0  0  1  0  0  0
   18.3421  -20.3628    0.0000 O   0  0
   18.3421  -23.1308    0.0000 C   0  0  1  0  0  0
   20.7263  -23.1120    0.0000 O   0  0
   17.1593  -21.0422    0.0000 C   0  0  2  0  0  0
   17.1593  -22.4262    0.0000 C   0  0
   18.3359  -24.4959    0.0000 O   0  0
   15.9704  -20.3628    0.0000 C   0  0
   15.9704  -23.1056    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 32 35  1  0
 32 36  1  6
 34 37  1  6
 35 38  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C05344

> <Synonyms>
GDP-4-dehydro-6-deoxy-L-mannose
 GDP-4-oxo-6-deoxy-L-mannose
 GDP-4-oxo-L-rhamnose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-4-dehydro-6-deoxy-L-mannose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@H](O)[C@H](O)C1=O

> <MMDid>
3387

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.066594

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -0.0103    0.3241    0.0000 C   0  0  1  0  0  0
    0.6552    0.8034    0.0000 O   0  0
    0.2552   -0.4586    0.0000 C   0  0  2  0  0  0
   -0.8000    0.5724    0.0000 C   0  0
    1.3448    0.3069    0.0000 C   0  0  1  0  0  0
    1.0931   -0.4586    0.0000 C   0  0  1  0  0  0
   -0.2241   -1.1379    0.0000 O   0  0
   -1.2966   -0.0931    0.0000 O   0  0
    1.9241    0.9000    0.0000 C   0  0
    2.1000    0.0310    0.0000 O   0  0
    1.5793   -1.1345    0.0000 O   0  0
   -2.1276   -0.0897    0.0000 P   0  0
    2.7207    0.6931    0.0000 O   0  0
   -2.9517   -0.0828    0.0000 O   0  0
   -2.1310   -0.9138    0.0000 O   0  0
   -2.1310    0.7379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  6
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
  5  6  1  0
M  END
> <Source_Id>
C05345
HMDB03971

> <Synonyms>
beta-D-Fructose 6-phosphate
Beta-D-Fructose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Fructose 6-phosphate

> <Canonical_Smiles>
OC[C@@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
3388

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   23.1552  -17.6571    0.0000 C   0  0
   23.1552  -19.0610    0.0000 C   0  0
   24.3486  -19.7630    0.0000 C   0  0
   25.6121  -19.0610    0.0000 C   0  0
   25.6121  -17.6571    0.0000 C   0  0
   24.3486  -16.9551    0.0000 C   0  0
   26.8054  -19.7630    0.0000 N   0  0
   27.9988  -19.0610    0.0000 C   0  0
   27.9988  -17.6571    0.0000 C   0  0
   26.8054  -16.9551    0.0000 C   0  0
   21.9619  -19.7630    0.0000 N   0  0
   20.7685  -19.0610    0.0000 C   0  0
   19.5050  -19.7630    0.0000 C   0  0
   19.5050  -21.1669    0.0000 N   0  0
   20.6983  -21.8689    0.0000 C   0  0
   21.9619  -21.1669    0.0000 C   0  0
   21.9619  -16.9551    0.0000 F   0  0
   26.8054  -15.5512    0.0000 O   0  0
   29.1921  -16.9551    0.0000 C   0  0
   30.3855  -17.6571    0.0000 O   0  0
   29.1921  -15.5512    0.0000 O   0  0
   26.8054  -21.1669    0.0000 C   0  0
   27.5074  -22.3603    0.0000 C   0  0
   26.1035  -22.3603    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
  1 17  1  0
 10 18  2  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
  7 22  1  0
 22 23  1  0
 22 24  1  0
 23 24  1  0
M  END
> <Source_Id>
C05349
D00186
DB00537
DB05488

> <Synonyms>
Ciprofloxacin
Ciprofloxacin (JAN/USP/INN)
 CPFX
 Cipro (TN)
Ciprofloxacin
99mTc-ciprofloxacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Ciprofloxacin

> <Canonical_Smiles>
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <MMDid>
3389

> <Molecular_Formula>
C17H18FN3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.1332202

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.3483    0.9586    0.0000 C   0  0
    0.3448    1.7069    0.0000 C   0  0
   -0.3000    0.5793    0.0000 C   0  0
    1.0000    0.5828    0.0000 O   0  0
    0.9966    2.0828    0.0000 O   0  0
   -0.3069    2.0793    0.0000 O   0  0
   -0.3000   -0.1690    0.0000 C   0  0
   -0.9483   -0.5448    0.0000 C   0  0
    0.3586   -0.5448    0.0000 C   0  0
   -0.9483   -1.3035    0.0000 C   0  0
    0.3586   -1.3035    0.0000 C   0  0
   -0.3000   -1.6862    0.0000 C   0  0
   -0.3069   -2.4414    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 11 12  1  0
M  END
> <Source_Id>
C05350
C05603
HMDB06915

> <Synonyms>
2-Hydroxy-3-(4-hydroxyphenyl)propenoate
 4-Hydroxy-enol-phenylpyruvate
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxy-3-(4-hydroxyphenyl)propenoate

> <Canonical_Smiles>
OC(=O)\C(=C\c1ccc(O)cc1)\O

> <MMDid>
3390

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    1.3172    0.1897    0.0000 C   0  0
    0.2897    0.7621    0.0000 N   0  0
    2.1241    1.0483    0.0000 C   0  0
    0.6586   -0.7586    0.0000 C   0  0
    2.2310   -0.5241    0.0000 C   0  0
   -0.7069    0.1552    0.0000 C   0  0
    3.2655    0.7621    0.0000 O   0  0
    1.1793   -1.8172    0.0000 O   0  0
    3.3276   -0.1172    0.0000 O   0  0
   -1.7241    0.7207    0.0000 C   0  0
   -2.7276    0.1172    0.0000 S   0  0
   -2.0414   -0.8241    0.0000 O   0  0
   -3.5724    0.9241    0.0000 O   0  0
   -3.6207   -0.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <Source_Id>
C05353
DB02371

> <Synonyms>
TES
 N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid
2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
TES

> <Canonical_Smiles>
OCC(CO)(CO)NCCS(=O)(=O)O

> <MMDid>
3391

> <Molecular_Formula>
C6H15NO6S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.06201

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   -0.1897    0.9655    0.0000 C   0  0  2  0  0  0
   -0.9379    0.9621    0.0000 C   0  0
    0.4517    0.5897    0.0000 C   0  0
   -0.2069    2.1483    0.0000 O   0  0
   -1.5862    0.5793    0.0000 C   0  0
    1.0966    0.9655    0.0000 C   0  0
    0.5276    2.5690    0.0000 O   0  0
   -2.2379    0.9552    0.0000 C   0  0
    1.7414    0.5897    0.0000 C   0  0
   -2.9793    0.9517    0.0000 C   0  0
    2.3862    0.9655    0.0000 C   0  0
   -3.6207   -0.3069    0.0000 C   0  0
    3.0345    0.5931    0.0000 O   0  0
    2.3862    1.7103    0.0000 O   0  0
   -3.0276   -1.5897    0.0000 C   0  0
   -2.2793   -1.5862    0.0000 C   0  0
   -1.6379   -1.2069    0.0000 C   0  0
   -0.9897   -1.5759    0.0000 C   0  0
   -0.2517   -1.5724    0.0000 C   0  0
    0.3862   -1.1966    0.0000 C   0  0
    1.0241   -1.5655    0.0000 C   0  0
    1.6621   -1.1931    0.0000 C   0  0
    2.3034   -1.5621    0.0000 C   0  0
    2.9414   -1.1862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C05356
HMDB01193
LMFA03060012

> <Synonyms>
5(S)-HPETE
 5(S)-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid
 (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate
 (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid
 (5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
5(S)-Hydroperoxyeicosatetraenoic acid
LMFA03060012

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5(S)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(=O)O)OO

> <MMDid>
3392

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   29.4700  -20.2300    0.0000 N   0  0
   28.0700  -20.2300    0.0000 N   0  0
  1  2  1  0
M  END
> <Source_Id>
C05361
HYDRAZINE

> <Synonyms>
Hydrazine
hydrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydrazine

> <Canonical_Smiles>
NN

> <MMDid>
3393

> <Molecular_Formula>
H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
32.037448

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -0.3931   -0.1241    0.0000 C   0  0
    0.4069   -0.9241    0.0000 C   0  0
   -1.2000   -0.9207    0.0000 C   0  0
   -0.4000    1.0138    0.0000 C   0  0
    1.2000   -0.1207    0.0000 C   0  0
   -2.0035   -0.1172    0.0000 C   0  0
    0.5828    1.5862    0.0000 O   0  0
   -1.3862    1.5793    0.0000 O   0  0
    2.0000   -0.9207    0.0000 C   0  0
    1.1966    1.0138    0.0000 O   0  0
   -1.7069    0.9828    0.0000 O   0  0
   -3.1000   -0.4103    0.0000 O   0  0
    1.7069   -2.0103    0.0000 O   0  0
    3.0931   -0.6276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
  9 14  2  0
M  END
> <Source_Id>
C05364

> <Synonyms>
4-Carboxy-2-oxo-3-hexenedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Carboxy-2-oxo-3-hexenedioate

> <Canonical_Smiles>
OC(=O)C\C(=C\C(=O)C(=O)O)\C(=O)O

> <MMDid>
3394

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910582D

 70 72  0  0  1  0            999 V2000
   -0.5966   -0.4793    0.0000 C   0  0  1  0  0  0
   -0.9448   -0.1241    0.0000 O   0  0
   -0.1586   -0.1966    0.0000 C   0  0
   -0.1724   -0.7379    0.0000 O   0  0
   -1.0345   -0.7379    0.0000 C   0  0
   -0.8862    0.2931    0.0000 C   0  0  1  0  0  0
   -0.1414    0.2931    0.0000 C   0  0  2  0  0  0
    0.4966   -0.2862    0.0000 C   0  0
    0.1586   -0.6207    0.0000 C   0  0
   -0.1724   -1.2172    0.0000 C   0  0  1  0  0  0
   -1.0345   -1.2172    0.0000 C   0  0  1  0  0  0
   -1.3103    0.5310    0.0000 C   0  0  2  0  0  0
    0.0862    0.6897    0.0000 O   0  0
   -0.5966   -1.4724    0.0000 C   0  0  1  0  0  0
    0.2172   -1.4724    0.0000 C   0  0
   -1.4414   -1.4414    0.0000 O   0  0
   -1.3103    0.9931    0.0000 C   0  0
   -1.7310    0.3103    0.0000 O   0  0
    0.6034    0.6897    0.0000 P   0  0
   -0.5828   -1.9345    0.0000 C   0  0
    0.6414   -1.2172    0.0000 C   0  0
   -1.7207    1.2448    0.0000 C   0  0  1  0  0  0
   -1.7483   -0.1552    0.0000 C   0  0
    0.5414    0.1931    0.0000 O   0  0
    0.6034    1.1552    0.0000 O   0  0
    1.0793    0.6897    0.0000 O   0  0
    1.0345   -1.4724    0.0000 C   0  0
   -1.7207    1.7069    0.0000 C   0  0  2  0  0  0
   -2.1276    1.0207    0.0000 O   0  0
    1.4586   -1.2483    0.0000 C   0  0
   -2.1276    1.9586    0.0000 C   0  0  1  0  0  0
   -1.3103    1.9276    0.0000 C   0  0
    1.8828   -1.4414    0.0000 N   0  0
    1.4897   -0.7931    0.0000 C   0  0
   -2.0828    2.3655    0.0000 C   0  0  1  0  0  0
   -2.5621    1.7966    0.0000 O   0  0
    2.1897   -1.0759    0.0000 C   0  0
    1.9552   -0.7000    0.0000 O   0  0
   -2.4759    2.6276    0.0000 C   0  0
   -1.6138    2.5103    0.0000 C   0  0
    2.6207   -1.1035    0.0000 C   0  0  2  0  0  0
   -2.3690    3.0517    0.0000 C   0  0
    2.8448   -1.5138    0.0000 C   0  0
    2.9000   -0.7276    0.0000 C   0  0
   -2.8414    3.2828    0.0000 C   0  0
   -1.9517    3.1690    0.0000 C   0  0
    2.5931   -1.9035    0.0000 C   0  0
   -2.8241    3.7483    0.0000 C   0  0
   -3.2483    3.0828    0.0000 C   0  0
    2.7862   -2.3276    0.0000 N   0  0
   -3.3483    4.0103    0.0000 C   0  0
    2.5517   -2.7172    0.0000 C   0  0
   -3.4517    4.4621    0.0000 C   0  0
    2.7586   -3.1448    0.0000 C   0  0  2  0  0  0
    2.0862   -2.7069    0.0000 O   0  0
   -3.8931    4.5966    0.0000 C   0  0
    3.2172   -3.1724    0.0000 C   0  0  2  0  0  0
    2.4931   -3.5379    0.0000 O   0  0
   -3.8345    5.1793    0.0000 C   0  0
   -4.4897    4.4034    0.0000 C   0  0
    3.4241   -3.5690    0.0000 C   0  0  2  0  0  0
    3.4690   -2.7759    0.0000 O   0  0
   -3.3483    5.4414    0.0000 C   0  0
    3.8931   -3.6103    0.0000 C   0  0
    3.1828   -3.9586    0.0000 N   0  0
   -2.8241    5.7448    0.0000 N   0  0
    4.1103   -4.0000    0.0000 O   0  0
    2.7276   -3.9414    0.0000 C   0  0
    3.3655   -4.3828    0.0000 C   0  0
    4.5655   -4.0310    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  6
 10 14  1  0
 10 15  1  6
 11 16  1  1
 12 17  1  0
 12 18  1  1
 13 19  1  0
 14 20  1  6
 15 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  1  0
 19 26  2  0
 21 27  2  0
 22 28  1  0
 22 29  1  6
 27 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 31 36  1  6
 33 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  1
 37 41  1  0
 39 42  2  0
 41 43  1  0
 41 44  1  1
 42 45  1  0
 42 46  1  0
 43 47  1  0
 45 48  2  0
 45 49  1  0
 47 50  1  0
 48 51  1  0
 50 52  1  0
 51 53  2  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
 54 58  1  6
 56 59  2  0
 56 60  1  0
 57 61  1  0
 57 62  1  1
 59 63  1  0
 61 64  1  0
 61 65  1  6
 63 66  3  0
 64 67  1  0
 65 68  1  0
 65 69  1  0
 67 70  1  0
  6  7  1  0
 11 14  1  0
 37 38  1  0
M  END
> <Source_Id>
C05370

> <Synonyms>
Calyculin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calyculin A

> <Canonical_Smiles>
COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1occ(\C=C\C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)OC)[C@H](OP(=O)(O)O)C3(C)C)n1)N(C)C

> <MMDid>
3395

> <Molecular_Formula>
C50H81N4O15P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.543608

$$$$

  SciTegic01210910582D

 71 72  0  0  1  0            999 V2000
   13.7315   -7.6276    0.0000 C   0  0  1  0  0  0
   14.4427   -8.0344    0.0000 C   0  0
   14.4445   -8.8510    0.0000 C   0  0
   15.1516   -9.2578    0.0000 C   0  0
   13.7351   -9.2609    0.0000 C   0  0
    0.9513   -5.2312    0.0000 C   0  0
    0.2495   -5.6650    0.0000 C   0  0
    0.2752   -6.4911    0.0000 C   0  0
    1.0004   -6.8798    0.0000 C   0  0
    1.7022   -6.4461    0.0000 C   0  0
    1.6787   -5.6235    0.0000 C   0  0
    2.4042   -6.8500    0.0000 C   0  0
    3.1083   -6.4417    0.0000 C   0  0  1  0  0  0
    3.8167   -6.8458    0.0000 C   0  0  2  0  0  0
    4.5208   -6.4375    0.0000 C   0  0
    5.2250   -6.8417    0.0000 C   0  0
    5.9333   -6.4333    0.0000 C   0  0
    6.6375   -6.8375    0.0000 C   0  0
    7.3417   -6.4292    0.0000 C   0  0  2  0  0  0
    8.0458   -6.8333    0.0000 N   0  0
    3.1065   -5.6250    0.0000 O   0  0
    3.8185   -7.6625    0.0000 C   0  0
    5.2268   -7.6583    0.0000 C   0  0
    7.3399   -5.6125    0.0000 C   0  0  1  0  0  0
    8.0451   -5.2026    0.0000 C   0  0
    8.0485   -7.6500    0.0000 C   0  0
    8.7601   -8.0560    0.0000 C   0  0  2  0  0  0
    7.3437   -8.0606    0.0000 O   0  0
    8.7627   -8.8727    0.0000 C   0  0
    9.4649   -7.6454    0.0000 N   0  0
    8.0537   -9.2833    0.0000 C   0  0
    8.0564  -10.1000    0.0000 C   0  0
    7.3516  -10.5106    0.0000 N   0  0
    7.3542  -11.3273    0.0000 C   0  0
    6.6494  -11.7379    0.0000 N   0  0
    8.0616  -11.7333    0.0000 N   0  0
   10.1724   -8.0515    0.0000 C   0  0
   10.8813   -7.6409    0.0000 C   0  0  2  0  0  0
   10.1750   -8.8681    0.0000 O   0  0
   11.5888   -8.0469    0.0000 C   0  0  2  0  0  0
   10.8787   -6.8242    0.0000 C   0  0
   11.5914   -8.8636    0.0000 C   0  0
   12.2989   -9.2696    0.0000 O   0  0
   10.8866   -9.2742    0.0000 O   0  0
    3.8159   -5.2151    0.0000 C   0  0
   12.3021   -7.6324    0.0000 N   0  0
   13.0177   -8.0428    0.0000 C   0  0
   13.0201   -8.8678    0.0000 O   0  0
   14.4620   -6.6866    0.0000 N   0  0
    6.6243   -5.2018    0.0000 C   0  0
    8.7608   -5.6130    0.0000 O   0  0
    8.0427   -4.3776    0.0000 N   0  0
    8.7560   -3.9630    0.0000 C   0  0  1  0  0  0
    8.7536   -3.1380    0.0000 C   0  0
    9.4667   -4.3708    0.0000 C   0  0
   10.1792   -3.9583    0.0000 C   0  0
   10.8917   -4.3667    0.0000 C   0  0
   11.6042   -3.9542    0.0000 N   0  0
   12.3167   -4.3625    0.0000 C   0  0
   13.0292   -3.9500    0.0000 C   0  0
   13.7417   -4.3583    0.0000 N   0  0
   10.8935   -5.1917    0.0000 O   0  0
   11.6024   -3.1292    0.0000 C   0  0
   12.3185   -5.1875    0.0000 C   0  0
   13.0274   -3.1250    0.0000 O   0  0
   13.7435   -5.1833    0.0000 C   0  0  2  0  0  0
   13.1632   -5.8932    0.0000 C   0  0
   14.4589   -5.5943    0.0000 C   0  0
   15.1724   -5.1802    0.0000 O   0  0
    9.4668   -2.7235    0.0000 O   0  0
    8.0379   -2.7276    0.0000 O   0  0
  8  9  2  0
 30 37  1  0
 19 18  1  1
 37 38  1  0
  9 10  1  0
 37 39  2  0
 19 20  1  0
 38 40  1  0
 10 11  2  0
 38 41  1  1
 13 21  1  6
 40 42  1  1
 11  6  1  0
 42 43  1  0
 14 22  1  6
 42 44  2  0
  1  2  1  1
 21 45  1  0
 16 23  1  0
 10 12  1  0
 40 46  1  0
 19 24  1  0
 46 47  1  0
 47  1  1  0
  3  4  1  0
 47 48  2  0
 24 25  1  0
  1 49  1  0
 12 13  1  0
 24 50  1  6
 20 26  1  0
 25 51  2  0
 25 52  1  0
 26 27  1  0
 52 53  1  0
 13 14  1  0
 53 54  1  1
 26 28  2  0
 53 55  1  0
  3  5  1  0
 55 56  1  0
 27 29  1  1
 56 57  1  0
 14 15  1  0
 57 58  1  0
 27 30  1  0
 58 59  1  0
  2  3  1  0
 59 60  1  0
 29 31  1  0
 60 61  1  0
 15 16  2  0
 57 62  2  0
 31 32  1  0
 58 63  1  0
  6  7  2  0
 59 64  2  0
 32 33  1  0
 60 65  2  0
 16 17  1  0
 61 66  1  0
 33 34  1  0
 66 67  1  1
  7  8  1  0
 66 68  1  0
 68 49  1  0
 34 35  2  0
 68 69  2  0
 17 18  2  0
 54 70  1  0
 34 36  1  0
 54 71  2  0
M  END
> <Source_Id>
C05371

> <Synonyms>
Microcystin-LR

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Microcystin-LR

> <Canonical_Smiles>
CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(=O)O)C(=O)O

> <MMDid>
3396

> <Molecular_Formula>
C49H74N10O12

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.54877

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    3.0552   -0.2931    0.0000 C   0  0  1  0  0  0
    2.7862    0.2207    0.0000 O   0  0
    3.3379    0.2310    0.0000 O   0  0
    2.7103   -0.8207    0.0000 C   0  0
    3.3138   -0.8138    0.0000 C   0  0
    2.1862    0.2448    0.0000 C   0  0  2  0  0  0
    3.9517    0.2207    0.0000 C   0  0  2  0  0  0
    2.1345   -0.7966    0.0000 C   0  0
    3.9000   -0.8207    0.0000 C   0  0
    1.8655   -0.2552    0.0000 C   0  0  2  0  0  0
    1.9138    0.7862    0.0000 C   0  0  1  0  0  0
    4.2310   -0.2931    0.0000 C   0  0  1  0  0  0
    4.2724    0.7138    0.0000 C   0  0
    1.2414   -0.2552    0.0000 C   0  0
    1.3035    0.8345    0.0000 C   0  0
    2.2448    1.3035    0.0000 C   0  0
    4.8345   -0.2931    0.0000 C   0  0
    4.8828    0.6897    0.0000 C   0  0
    1.0345    1.3517    0.0000 C   0  0
    5.1897    1.2034    0.0000 C   0  0  1  0  0  0
    0.4207    1.3759    0.0000 C   0  0  1  0  0  0
    5.7897    1.1897    0.0000 C   0  0
    4.9448    1.7310    0.0000 C   0  0
    0.0862    0.8759    0.0000 C   0  0  1  0  0  0
    0.1345    1.9172    0.0000 O   0  0
    6.1103    1.6965    0.0000 C   0  0
    6.1448    0.6759    0.0000 O   0  0
   -0.4862    0.9069    0.0000 C   0  0
    0.3586    0.3310    0.0000 C   0  0
   -0.8310    0.3931    0.0000 C   0  0
   -0.7207    1.5103    0.0000 O   0  0
   -1.4345    0.4172    0.0000 C   0  0  2  0  0  0
   -1.7655   -0.0828    0.0000 C   0  0  2  0  0  0
   -1.6931    0.9828    0.0000 O   0  0
   -2.4000   -0.0483    0.0000 C   0  0  2  0  0  0
   -1.4931   -0.6379    0.0000 O   0  0
   -2.7345   -0.5517    0.0000 O   0  0
   -2.6724    0.5034    0.0000 C   0  0
   -1.8379   -1.1517    0.0000 C   0  0
   -3.3586   -0.4759    0.0000 C   0  0
   -3.2897    0.6414    0.0000 C   0  0
   -2.5517    1.0690    0.0000 C   0  0
   -3.7172   -0.9690    0.0000 C   0  0
   -3.6138    0.0862    0.0000 O   0  0
   -4.3276   -0.8966    0.0000 C   0  0  2  0  0  0
   -4.7069   -1.3862    0.0000 C   0  0
   -4.5724   -0.3276    0.0000 O   0  0
   -5.3448   -1.3862    0.0000 C   0  0
   -4.5138   -1.9724    0.0000 C   0  0
   -5.5276   -1.9862    0.0000 C   0  0
   -5.7138   -0.8966    0.0000 C   0  0
   -5.0276   -2.3517    0.0000 O   0  0
   -3.9103   -2.1586    0.0000 O   0  0
   -6.1310   -2.1931    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  6  2  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  1
 10 14  1  6
 11 15  1  0
 11 16  1  1
 12 17  1  6
 13 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  2  0
 24 28  1  0
 24 29  1  6
 28 30  1  0
 28 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  6
 33 35  1  0
 33 36  1  1
 35 37  1  0
 35 38  1  6
 36 39  1  0
 37 40  1  0
 38 41  1  0
 38 42  1  0
 40 43  1  0
 40 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  6
 46 48  2  0
 46 49  1  0
 48 50  1  0
 48 51  1  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
  8 10  1  0
  9 12  1  0
 50 52  1  0
M  END
> <Source_Id>
C05372

> <Synonyms>
Tautomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tautomycin

> <Canonical_Smiles>
CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(=O)C)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C3=C(C)C(=O)OC3=O)C(C)C

> <MMDid>
3397

> <Molecular_Formula>
C41H66O13

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.450345

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.3034    0.6448    0.0000 C   0  0
   -0.4034    0.2379    0.0000 C   0  0
    1.0103    0.2379    0.0000 C   0  0
    0.2966    1.4793    0.0000 C   0  0
   -0.4034   -0.5897    0.0000 C   0  0
    1.0103   -0.5897    0.0000 C   0  0
   -0.4241    1.8966    0.0000 O   0  0
    0.8862    2.0655    0.0000 O   0  0
    0.3034   -0.9931    0.0000 O   0  0
   -1.1241   -1.0000    0.0000 C   0  0
    1.7241   -1.0035    0.0000 O   0  0
   -1.3414   -1.8035    0.0000 O   0  0
   -1.8483   -0.5862    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
 10 13  2  0
  6  9  1  0
M  END
> <Source_Id>
C05375
CPD-2542

> <Synonyms>
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate
2-hydroxy-4-carboxymuconate semialdehyde semiacetal

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate

> <Canonical_Smiles>
OC1OC(=CC(=C1)C(=O)O)C(=O)O

> <MMDid>
3398

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   17.8542   -0.4583    0.0000 C   0  0
   17.8542   -1.2833    0.0000 C   0  0
   18.5704   -1.6958    0.0000 C   0  0
   18.5704   -0.0458    0.0000 C   0  0
   19.2824   -0.4583    0.0000 C   0  0
   19.2788   -1.2833    0.0000 C   0  0
   19.9915   -1.6989    0.0000 C   0  0
   20.7078   -1.2894    0.0000 C   0  0
   20.7113   -0.4644    0.0000 C   0  0
   19.9986   -0.0489    0.0000 O   0  0
   21.4205   -1.7050    0.0000 C   0  0
   21.4128   -2.5291    0.0000 C   0  0
   22.1255   -2.9446    0.0000 C   0  0
   22.8417   -2.5352    0.0000 C   0  0
   22.8452   -1.7102    0.0000 C   0  0
   22.1325   -1.2946    0.0000 C   0  0
   19.9880   -2.5239    0.0000 O   0  0
   23.5544   -2.9507    0.0000 O   0  0
   24.2706   -2.5413    0.0000 C   0  0
   18.5723   -2.5208    0.0000 O   0  0
   17.1399   -0.0455    0.0000 O   0  0
   16.4252   -0.4576    0.0000 C   0  0  2  0  0  0
   15.7144   -0.0464    0.0000 O   0  0
   14.9997   -0.4585    0.0000 C   0  0  1  0  0  0
   14.9992   -1.2835    0.0000 C   0  0  2  0  0  0
   15.7135   -1.6964    0.0000 C   0  0  1  0  0  0
   16.4282   -1.2843    0.0000 C   0  0  1  0  0  0
   14.2854   -0.0457    0.0000 C   0  0
   14.2846   -1.6957    0.0000 O   0  0
   15.7131   -2.5214    0.0000 O   0  0
   17.1433   -1.6957    0.0000 O   0  0
   13.5707   -0.4578    0.0000 O   0  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
  7 17  2  0
  6  7  1  0
 14 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  3 20  1  0
  9 10  1  0
  1 21  1  0
 10  5  1  0
 22 21  1  1
  8 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  5  4  2  0
 24 28  1  1
  4  1  1  0
 25 29  1  6
 11 12  2  0
 26 30  1  1
 12 13  1  0
 27 31  1  6
 13 14  2  0
 28 32  1  0
M  END
> <Source_Id>
C05376

> <Synonyms>
Biochanin A-beta-D-glucoside
 Biochanin A 7-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Biochanin A-beta-D-glucoside

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O

> <MMDid>
3399

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.2793    0.3517    0.0000 C   0  0
   -0.2793   -0.4793    0.0000 C   0  0
    0.4379    0.7724    0.0000 C   0  0
   -0.9966    0.7586    0.0000 C   0  0
    0.4448   -0.8966    0.0000 C   0  0
   -0.9966   -0.9000    0.0000 C   0  0
    1.1655    0.3552    0.0000 C   0  0
    0.4345    1.5931    0.0000 O   0  0
   -1.7103    0.3517    0.0000 C   0  0
    1.1690   -0.4828    0.0000 C   0  0
    0.4448   -1.7172    0.0000 O   0  0
   -1.7103   -0.4793    0.0000 C   0  0
    1.8759    0.7690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C05377
HMDB01892
CPD-3766
D02335
DB00170

> <Synonyms>
Menadione
 Vitamin K3
 2-Methyl-1,4-naphthoquinone
Menadione
menadione
Menadione (USP)
 Kappaxin (TN)
Menadione

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Menadione

> <Canonical_Smiles>
CC1=CC(=O)c2ccccc2C1=O

> <MMDid>
3400

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
    0.6034    0.2034    0.0000 C   0  0  1  0  0  0
   -0.0828    0.7000    0.0000 O   0  0
    0.3552   -0.5621    0.0000 C   0  0  2  0  0  0
    1.1828    0.7966    0.0000 C   0  0
    1.3621   -0.0724    0.0000 O   0  0
   -0.7483    0.2207    0.0000 C   0  0  1  0  0  0
   -0.4828   -0.5621    0.0000 C   0  0  1  0  0  0
    0.8414   -1.2379    0.0000 O   0  0
    1.9379    0.4483    0.0000 O   0  0
   -1.5414    0.4690    0.0000 C   0  0
   -0.9655   -1.2414    0.0000 O   0  0
    2.7621    0.4483    0.0000 P   0  0
   -2.0345   -0.1966    0.0000 O   0  0
    2.7552   -0.3759    0.0000 O   0  0
    3.5862    0.4483    0.0000 O   0  0
    2.7552    1.2759    0.0000 O   0  0
   -2.8655   -0.1931    0.0000 P   0  0
   -3.6897   -0.1862    0.0000 O   0  0
   -2.8690   -1.0172    0.0000 O   0  0
   -2.8690    0.6345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  6 10  1  1
  7 11  1  6
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  6  7  1  0
M  END
> <Source_Id>
C05378

> <Synonyms>
beta-D-Fructose 1,6-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Fructose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@](O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O

> <MMDid>
3401

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0586    0.2207    0.0000 C   0  0
   -0.2172   -0.8069    0.0000 C   0  0
   -0.8586    0.7483    0.0000 C   0  0
    1.1207    0.2207    0.0000 C   0  0
    0.0552   -1.8310    0.0000 C   0  0
   -1.2793   -0.8069    0.0000 O   0  0
   -0.8552    1.8103    0.0000 C   0  0
    1.6517   -0.7000    0.0000 O   0  0
    1.6517    1.1414    0.0000 O   0  0
   -0.6966   -2.5759    0.0000 O   0  0
    1.0759   -2.1069    0.0000 O   0  0
    0.0690    2.3379    0.0000 O   0  0
   -1.7724    2.3448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  2  0
M  END
> <Source_Id>
C05379
HMDB03974
OXALO-SUCCINATE
DB02190

> <Synonyms>
Oxalosuccinate
 Oxalosuccinic acid
Oxalosuccinic acid
oxalosuccinate
2-Oxalosuccinic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Oxalosuccinate

> <Canonical_Smiles>
OC(=O)CC(C(=O)O)C(=O)C(=O)O

> <MMDid>
3402

> <Molecular_Formula>
C6H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.011355

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.8000    0.9345    0.0000 C   0  0
    0.5793    1.6276    0.0000 C   0  0
   -2.0345    1.6448    0.0000 C   0  0
   -0.8000   -0.4897    0.0000 C   0  0
    1.9414    0.9414    0.0000 N   0  0
    0.5621    2.7241    0.0000 O   0  0
   -3.2621    0.9345    0.0000 C   0  0
   -2.0345   -1.2000    0.0000 N   0  0
    1.5690   -0.4310    0.0000 C   0  0
   -3.2621   -0.4897    0.0000 C   0  0
    2.2793   -1.6586    0.0000 C   0  0
    1.5690   -2.8828    0.0000 O   0  0
    3.6966   -1.6552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  8 10  2  0
M  END
> <Source_Id>
C05380
HMDB03269

> <Synonyms>
Nicotinurate
 Nicotinuric acid
 Nicotinylglycine
Nicotinuric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinurate

> <Canonical_Smiles>
OC(=O)CNC(=O)c1cccnc1

> <MMDid>
3403

> <Molecular_Formula>
C8H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.053493

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
   38.6053  -11.0408    0.0000 N   0  3
   39.2459   -9.8004    0.0000 C   0  0
   39.5894  -12.0310    0.0000 C   0  0
   37.3938  -10.3478    0.0000 C   0  0
   40.6203  -10.0274    0.0000 S   0  0
   38.6168   -8.5540    0.0000 C   0  0
   40.8300  -11.4019    0.0000 C   0  0
   39.4320  -13.4112    0.0000 C   0  0
   36.1882  -11.0468    0.0000 C   0  0
   37.2309   -8.4726    0.0000 C   0  0
   39.3856   -7.3893    0.0000 O   0  0
   42.0705  -12.0426    0.0000 C   0  0
   36.1882  -12.4502    0.0000 C   0  0
   34.9652  -10.3536    0.0000 C   0  0
   43.2411  -11.2855    0.0000 C   0  0
   34.9652  -13.1667    0.0000 N   0  0
   37.3938  -13.1491    0.0000 N   0  0
   33.7655  -11.0468    0.0000 N   0  0
   44.4816  -11.9261    0.0000 O   0  0
   33.7655  -12.4502    0.0000 C   0  0
   45.6523  -11.1690    0.0000 P   0  0
   32.5599  -13.1491    0.0000 C   0  0
   46.8926  -11.8096    0.0000 O   0  0
   46.0074  -12.6366    0.0000 O   0  0
   48.0634  -11.0524    0.0000 P   0  0
   49.2980  -11.6874    0.0000 O   0  0
   48.4186  -12.5201    0.0000 O   0  0
   45.6523   -9.7733    0.0000 O   0  0
   48.0634   -9.6568    0.0000 O   0  0
   36.6019   -7.2187    0.0000 C   0  0
   35.1969   -7.1360    0.0000 C   0  0
   34.4291   -8.3020    0.0000 O   0  0
   34.5736   -5.8930    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C05381
HMDB06744

> <Synonyms>
3-Carboxy-1-hydroxypropyl-ThPP
3-carboxy-1-hydroxypropylthiamine diphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Carboxy-1-hydroxypropyl-ThPP

> <Canonical_Smiles>
Cc1ncc(C[n+]2c(C)c(CCOP(=O)(O)OP(=O)(O)O)sc2C(O)CCC(=O)O)c(N)n1

> <MMDid>
3404

> <Molecular_Formula>
C16H25N4O10P2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
527.077215

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   26.3190  -25.5859    0.0000 C   0  0  1  0  0  0
   25.1075  -24.8809    0.0000 O   0  0
   26.3190  -26.9897    0.0000 C   0  0  1  0  0  0
   27.5306  -24.8868    0.0000 O   0  0
   23.8957  -25.5859    0.0000 C   0  0  1  0  0  0
   25.1075  -27.6830    0.0000 C   0  0  2  0  0  0
   27.5306  -27.6830    0.0000 O   0  0
   28.8823  -25.1016    0.0000 P   0  0
   23.8957  -26.9897    0.0000 C   0  0  2  0  0  0
   22.6842  -24.8809    0.0000 C   0  0
   25.1075  -29.0868    0.0000 O   0  0
   29.0498  -23.2068    0.0000 O   0  0
   29.5778  -26.5761    0.0000 O   0  0
   30.4223  -24.9597    0.0000 O   0  0
   22.6842  -27.6887    0.0000 O   0  0
   21.4667  -25.5859    0.0000 O   0  0
   22.6842  -23.4888    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
 10 17  2  0
  6  9  1  0
M  END
> <Source_Id>
C05385

> <Synonyms>
D-Glucuronate 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucuronate 1-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
3405

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   31.7306  -17.7209    0.0000 N   0  0
   30.4120  -17.3047    0.0000 C   0  0
   31.1124  -20.0113    0.0000 C   0  0  2  0  0  0
   32.5382  -16.6169    0.0000 C   0  0
   30.4120  -15.9165    0.0000 C   0  0
   29.2069  -18.0049    0.0000 N   0  0
   29.9767  -19.1911    0.0000 O   0  0
   30.6959  -21.2983    0.0000 C   0  0  1  0  0  0
   31.7370  -15.4939    0.0000 N   0  0
   29.2069  -15.2289    0.0000 C   0  0
   28.0209  -17.3047    0.0000 C   0  0
   28.8789  -19.9861    0.0000 C   0  0  1  0  0  0
   29.3205  -21.2983    0.0000 C   0  0  1  0  0  0
   31.5098  -22.4026    0.0000 O   0  0
   28.0209  -15.9165    0.0000 N   0  0
   29.2069  -13.8598    0.0000 O   0  0
   26.8283  -17.9861    0.0000 N   0  0
   27.5666  -19.5697    0.0000 C   0  0
   28.5320  -22.4152    0.0000 O   0  0
   26.3740  -20.2448    0.0000 O   0  0
   25.0051  -20.2448    0.0000 P   0  0
   23.6295  -20.2448    0.0000 O   0  0
   24.9860  -21.6138    0.0000 O   0  0
   25.0113  -18.8757    0.0000 O   0  0
   22.2605  -20.2448    0.0000 P   0  0
   20.8850  -20.2510    0.0000 O   0  0
   22.2415  -21.6707    0.0000 O   0  0
   22.2668  -18.8757    0.0000 O   0  0
   19.6990  -20.9324    0.0000 C   0  0  1  0  0  0
   19.6990  -22.3016    0.0000 C   0  0  1  0  0  0
   18.5002  -20.2510    0.0000 O   0  0
   18.5002  -22.9893    0.0000 C   0  0  1  0  0  0
   20.8850  -22.9893    0.0000 O   0  0
   17.3078  -20.9324    0.0000 C   0  0  2  0  0  0
   17.3078  -22.3016    0.0000 C   0  0  2  0  0  0
   18.5064  -24.3647    0.0000 O   0  0
   16.1342  -20.2510    0.0000 C   0  0
   16.1342  -22.9893    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 32 35  1  0
 32 36  1  6
 34 37  1  6
 35 38  1  1
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C05386

> <Synonyms>
GDP-6-deoxy-L-mannose
 GDP-L-rhamnose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-6-deoxy-L-mannose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
3406

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.4966    0.4793    0.0000 C   0  0  2  0  0  0
   -0.4966   -0.2690    0.0000 C   0  0  1  0  0  0
    0.1517    0.8517    0.0000 O   0  0
   -1.1379    0.8517    0.0000 C   0  0
    0.1517   -0.6483    0.0000 C   0  0
   -1.1379   -0.6483    0.0000 O   0  0
    0.8069    0.4793    0.0000 C   0  0  2  0  0  0
   -1.7138    0.3690    0.0000 O   0  0
    0.8069   -0.2690    0.0000 C   0  0  2  0  0  0
    0.1517   -1.3966    0.0000 O   0  0
    1.4586    0.8517    0.0000 O   0  0
    1.4586   -0.6483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C05394
HMDB01385

> <Synonyms>
3-Keto-beta-D-galactose
3-Keto-b-D-galactose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Keto-beta-D-galactose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O

> <MMDid>
3407

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    1.5448    0.5931    0.0000 C   0  0  1  0  0  0
    1.5448    1.4207    0.0000 C   0  0  2  0  0  0
    0.8276    0.1828    0.0000 O   0  0
    2.2552    0.1828    0.0000 C   0  0  1  0  0  0
    2.2552    1.8379    0.0000 O   0  0
    0.8276    1.8379    0.0000 C   0  0
    0.1069   -0.2345    0.0000 C   0  0  2  0  0  0
    2.9793    0.5931    0.0000 C   0  0  2  0  0  0
    2.2552   -0.6448    0.0000 O   0  0
    2.9793    1.4207    0.0000 C   0  0  3  0  0  0
    0.1966    1.2966    0.0000 O   0  0
   -0.6138    0.1828    0.0000 O   0  0
    0.1069   -1.0621    0.0000 C   0  0  1  0  0  0
    3.6897    0.1828    0.0000 O   0  0
    3.6897    1.8379    0.0000 O   0  0
   -1.3276   -0.2345    0.0000 C   0  0  1  0  0  0
   -0.6138   -1.4759    0.0000 C   0  0  2  0  0  0
    0.8241   -1.4759    0.0000 O   0  0
   -1.3276   -1.0621    0.0000 C   0  0  1  0  0  0
   -2.0414    0.1828    0.0000 C   0  0
   -0.6103   -2.3034    0.0000 O   0  0
   -2.0414   -1.4759    0.0000 O   0  0
   -2.6724   -0.3552    0.0000 O   0  0
   -3.5000   -0.3552    0.0000 P   0  0
   -3.5069   -1.1793    0.0000 O   0  0
   -4.3276   -0.3552    0.0000 O   0  0
   -3.5069    0.4724    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  4
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C05396
HMDB06789

> <Synonyms>
Lactose 6-phosphate
Lactose 6-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lactose 6-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
3408

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
    1.7069    0.1655    0.0000 C   0  0  2  0  0  0
    1.7069   -0.6655    0.0000 C   0  0  1  0  0  0
    2.4241    0.5828    0.0000 O   0  0
    0.9897    0.5759    0.0000 C   0  0
    2.4241   -1.0759    0.0000 C   0  0  1  0  0  0
    0.9931   -1.0828    0.0000 O   0  0
    3.1414    0.1655    0.0000 C   0  0  1  0  0  0
    0.2759    0.1655    0.0000 O   0  0
    3.1414   -0.6655    0.0000 C   0  0  2  0  0  0
    2.4276   -1.9035    0.0000 O   0  0
    3.8621    0.5828    0.0000 O   0  0
   -0.4379    0.5759    0.0000 C   0  0
    3.8552   -1.0759    0.0000 O   0  0
   -1.1517    0.1655    0.0000 C   0  0  1  0  0  0
   -1.8690    0.5759    0.0000 C   0  0  2  0  0  0
   -1.1517   -0.6621    0.0000 O   0  0
   -2.5828    0.1621    0.0000 C   0  0  1  0  0  0
   -1.8690    1.3966    0.0000 O   0  0
   -3.2966    0.5759    0.0000 C   0  0  1  0  0  0
   -2.5828   -0.6621    0.0000 O   0  0
   -4.0103    0.1621    0.0000 C   0  0
   -3.2966    1.3966    0.0000 O   0  0
   -4.7241    0.5724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  6
  8 12  1  0
  9 13  1  6
 12 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 15 18  1  6
 17 19  1  0
 17 20  1  6
 19 21  1  0
 19 22  1  1
 21 23  1  0
  7  9  1  0
M  END
> <Source_Id>
C05399
HMDB06791
C05399

> <Synonyms>
Melibiitol
 6-O-alpha-D-Galactosyl-D-glucitol
Melibiitol
Melibiitol

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Melibiitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3409

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -0.9034    0.3414    0.0000 C   0  0  2  0  0  0
   -1.6207    0.7586    0.0000 O   0  0
   -0.1862    0.7552    0.0000 O   0  0
   -0.9034   -0.4897    0.0000 C   0  0  2  0  0  0
   -2.3414    0.3414    0.0000 C   0  0  1  0  0  0
    0.5310    1.1690    0.0000 C   0  0
   -1.6207   -0.9000    0.0000 C   0  0  2  0  0  0
   -0.1897   -0.9000    0.0000 O   0  0
   -2.3414   -0.4897    0.0000 C   0  0  2  0  0  0
   -3.0552    0.7517    0.0000 C   0  0
    1.2448    0.7586    0.0000 C   0  0  2  0  0  0
   -1.6172   -1.7276    0.0000 O   0  0
   -3.0552   -0.9034    0.0000 O   0  0
   -3.7690    0.3414    0.0000 O   0  0
    1.2448   -0.0724    0.0000 C   0  0  1  0  0  0
    1.9655    1.1724    0.0000 O   0  0
    1.9655   -0.4862    0.0000 C   0  0  1  0  0  0
    0.5310   -0.4862    0.0000 O   0  0
    2.6793    0.7586    0.0000 C   0  0  1  0  0  0
    2.6793   -0.0724    0.0000 C   0  0  2  0  0  0
    1.9655   -1.3103    0.0000 O   0  0
    3.4000    1.1724    0.0000 O   0  0
    3.3966   -0.4862    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  0
 15 17  1  0
 15 18  1  1
 16 19  1  0
 17 20  1  0
 17 21  1  1
 19 22  1  6
 20 23  1  6
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C05400
HMDB06792

> <Synonyms>
Epimelibiose
Epimelibiose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epimelibiose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3410

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   15.9197  -15.2169    0.0000 C   0  0  2  0  0  0
   15.9197  -16.6175    0.0000 C   0  0  1  0  0  0
   17.1335  -14.4700    0.0000 O   0  0
   14.7059  -14.5167    0.0000 C   0  0
   17.1335  -17.2710    0.0000 C   0  0  1  0  0  0
   14.7059  -17.2710    0.0000 O   0  0
   18.3473  -15.2169    0.0000 C   0  0  2  0  0  0
   18.3473  -16.6175    0.0000 C   0  0  2  0  0  0
   17.1335  -18.6716    0.0000 O   0  0
   19.5611  -14.4700    0.0000 O   0  0
   19.5611  -17.2710    0.0000 O   0  0
   13.4921  -15.2169    0.0000 O   0  0
   24.4163  -14.4700    0.0000 O   0  0
   23.2025  -13.7697    0.0000 C   0  0
   21.9887  -14.4700    0.0000 C   0  0
   20.7749  -13.7697    0.0000 C   0  0
   21.9887  -15.8705    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  5  9  1  1
  7 10  1  1
  8 11  1  6
  7  8  1  0
  4 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 10  1  0
M  END
> <Source_Id>
C05401
HMDB06790
HMDB06864

> <Synonyms>
3-beta-D-Galactosyl-sn-glycerol
 Galactosylglycerol
Galactosylglycerol
3-b-D-Galactosyl-sn-glycerol

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-beta-D-Galactosyl-sn-glycerol

> <Canonical_Smiles>
OCC(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
3411

> <Molecular_Formula>
C9H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.10017

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -0.8517    0.3241    0.0000 C   0  0  2  0  0  0
   -1.5310    0.7103    0.0000 O   0  0
   -0.1793    0.7172    0.0000 O   0  0
   -0.8517   -0.4552    0.0000 C   0  0  1  0  0  0
   -2.2069    0.3241    0.0000 C   0  0  1  0  0  0
    0.4931    1.1069    0.0000 C   0  0
   -1.5310   -0.8448    0.0000 C   0  0  2  0  0  0
   -0.1759   -0.8448    0.0000 O   0  0
   -2.2069   -0.4552    0.0000 C   0  0  1  0  0  0
   -2.8690    0.7103    0.0000 C   0  0
    1.1690    0.7172    0.0000 C   0  0  2  0  0  0
   -1.5310   -1.6241    0.0000 O   0  0
   -2.8690   -0.8448    0.0000 O   0  0
   -3.4655    0.2103    0.0000 O   0  0
    1.1690   -0.0586    0.0000 C   0  0  2  0  0  0
    1.8379    1.1069    0.0000 O   0  0
    1.8379   -0.4483    0.0000 C   0  0  1  0  0  0
    0.4966   -0.4448    0.0000 O   0  0
    2.5172    0.7207    0.0000 C   0  0  3  0  0  0
    2.5172   -0.0586    0.0000 C   0  0  2  0  0  0
    1.8379   -1.2276    0.0000 O   0  0
    3.1966    1.1138    0.0000 O   0  0
    3.1931   -0.4483    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  1
 10 14  1  0
 11 15  1  0
 11 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
 17 21  1  1
 19 22  1  4
 20 23  1  6
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C05402
HMDB00048

> <Synonyms>
Melibiose
 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose
 D-Gal-alpha1->6D-Glucose
Melibiose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Melibiose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3412

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    0.9000    0.5310    0.0000 C   0  0  1  0  0  0
    0.9000    1.3586    0.0000 C   0  0  2  0  0  0
    0.1828    0.1207    0.0000 O   0  0
    1.6103    0.1207    0.0000 C   0  0  1  0  0  0
    1.6103    1.7759    0.0000 O   0  0
    0.1828    1.7759    0.0000 C   0  0
   -0.5379   -0.2966    0.0000 C   0  0  2  0  0  0
    2.3310    0.5310    0.0000 C   0  0  2  0  0  0
    1.6103   -0.7069    0.0000 O   0  0
    2.3310    1.3586    0.0000 C   0  0  3  0  0  0
   -0.4483    1.2379    0.0000 O   0  0
   -1.2586    0.1207    0.0000 O   0  0
   -0.5379   -1.1241    0.0000 C   0  0  1  0  0  0
    3.0448    0.1207    0.0000 O   0  0
    3.0448    1.7759    0.0000 O   0  0
   -1.9724   -0.2966    0.0000 C   0  0  1  0  0  0
   -1.2586   -1.5379    0.0000 C   0  0
    0.1793   -1.5379    0.0000 O   0  0
   -1.9724   -1.1241    0.0000 C   0  0  1  0  0  0
   -2.6862    0.1207    0.0000 C   0  0
   -1.2552   -2.3655    0.0000 O   0  0
   -2.6862   -1.5379    0.0000 O   0  0
   -3.3172   -0.4172    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  4
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  2  0
 19 22  1  1
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C05403
HMDB01030

> <Synonyms>
3-Ketolactose
3'-Ketolactose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Ketolactose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O

> <MMDid>
3413

> <Molecular_Formula>
C12H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.100565

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.5448    0.5552    0.0000 C   0  0  2  0  0  0
    0.1724    0.9690    0.0000 O   0  0
   -1.2586    0.9690    0.0000 C   0  0
   -0.5448   -0.2690    0.0000 C   0  0  1  0  0  0
    0.8828    0.5552    0.0000 C   0  0  2  0  0  0
   -1.9724    0.5586    0.0000 O   0  0
    0.1724   -0.6828    0.0000 C   0  0  1  0  0  0
   -1.2586   -0.6828    0.0000 O   0  0
    1.5966    0.9655    0.0000 O   0  0
    0.8828   -0.2690    0.0000 C   0  0  1  0  0  0
   -2.6931    0.1448    0.0000 C   0  0  1  0  0  0
    0.1724   -1.5069    0.0000 O   0  0
    2.3069    1.3793    0.0000 C   0  0
    1.5966   -0.6793    0.0000 O   0  0
   -3.4034    0.5552    0.0000 O   0  0
   -2.6931   -0.6828    0.0000 C   0  0  1  0  0  0
    3.0241    0.9724    0.0000 C   0  0  2  0  0  0
   -4.1207    0.1448    0.0000 C   0  0  1  0  0  0
   -3.4034   -1.0931    0.0000 C   0  0  2  0  0  0
   -1.9759   -1.0931    0.0000 O   0  0
    3.0276    0.1483    0.0000 C   0  0  2  0  0  0
    3.7345    1.3862    0.0000 O   0  0
   -4.1207   -0.6828    0.0000 C   0  0  1  0  0  0
   -4.8345    0.5552    0.0000 C   0  0
   -3.4034   -1.9172    0.0000 O   0  0
    3.7414   -0.2621    0.0000 C   0  0  1  0  0  0
    2.3138   -0.2690    0.0000 O   0  0
    4.4517    0.9759    0.0000 C   0  0  3  0  0  0
   -4.8345   -1.0931    0.0000 O   0  0
   -5.5483    0.1448    0.0000 O   0  0
    4.4552    0.1517    0.0000 C   0  0  2  0  0  0
    3.7414   -1.0862    0.0000 O   0  0
    5.1655    1.3931    0.0000 O   0  0
    5.1724   -0.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  6
  5 10  1  0
 11  6  1  6
  7 12  1  1
  9 13  1  0
 10 14  1  6
 11 15  1  0
 11 16  1  0
 17 13  1  1
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  1  0
 21 27  1  6
 22 28  1  0
 23 29  1  1
 24 30  1  0
 26 31  1  0
 26 32  1  1
 28 33  1  4
 31 34  1  6
  7 10  1  0
 19 23  1  0
 28 31  1  0
M  END
> <Source_Id>
C05404

> <Synonyms>
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose
 D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose
 Manninotriose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3414

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    4.5557  -12.5533    0.0000 C   0  0  2  0  0  0
    5.2707  -12.1434    0.0000 C   0  0  2  0  0  0
    3.8366  -12.1434    0.0000 C   0  0  2  0  0  0
    4.5447  -13.3842    0.0000 O   0  0
    5.2707  -11.3083    0.0000 C   0  0
    5.9822  -12.5533    0.0000 O   0  0
    3.8366  -11.3083    0.0000 C   0  0
    3.1141  -12.5499    0.0000 O   0  0
    4.5557  -10.8949    0.0000 O   0  0
    5.9822  -10.8915    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  2  0
  7  9  1  0
M  END
> <Source_Id>
C05405

> <Synonyms>
L-Arabinono-1,5-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Arabinono-1,5-lactone

> <Canonical_Smiles>
O[C@H]1COC(=O)[C@H](O)[C@H]1O

> <MMDid>
3415

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.0207   -0.4069    0.0000 C   0  0
   -0.1172    0.4448    0.0000 C   0  0
    1.1793   -0.3034    0.0000 O   0  0
   -0.7655   -0.6793    0.0000 C   0  0
    0.5345    0.8207    0.0000 C   0  0
   -0.7655    0.8207    0.0000 O   0  0
    1.1828    0.4448    0.0000 C   0  0
   -0.7655   -1.4276    0.0000 C   0  0
   -1.4138   -0.3034    0.0000 O   0  0
    0.5345    1.5724    0.0000 O   0  0
    1.8310    0.8241    0.0000 O   0  0
   -1.4138   -1.8035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C05410
D-GALACTONO-1,4-LACTONE
CPD-330

> <Synonyms>
Gulono-1,4-lactone
D-galactono-1,4-lactone
L-galactono-1,4-lactone

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Gulono-1,4-lactone

> <Canonical_Smiles>
OCC(O)C1OC(=O)C(O)C1O

> <MMDid>
3416

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    7.7700  -11.4100    0.0000 C   0  0
    8.9824  -10.7100    0.0000 C   0  0
   10.1949  -11.4100    0.0000 C   0  0
   11.4073  -10.7100    0.0000 C   0  0
   12.6197  -11.4100    0.0000 C   0  0
   13.8322  -10.7100    0.0000 C   0  0
   15.0446  -11.4100    0.0000 C   0  0
   16.2570  -10.7100    0.0000 C   0  0
   17.4695  -11.4100    0.0000 C   0  0
   18.6819  -10.7100    0.0000 C   0  0
   19.8944  -11.4100    0.0000 C   0  0
   21.1068  -10.7100    0.0000 C   0  0
   22.3192  -11.4100    0.0000 C   0  0
   23.5317  -10.7100    0.0000 C   0  0
   24.7441  -11.4100    0.0000 C   0  0
   25.9565  -10.7100    0.0000 C   0  0
   27.1690  -11.4100    0.0000 C   0  0
   28.3814  -10.7100    0.0000 C   0  0
   29.5938  -11.4100    0.0000 C   0  0
   30.8063  -10.7100    0.0000 C   0  0
   32.0187  -11.4100    0.0000 C   0  0
   33.2311  -10.7100    0.0000 C   0  0
   34.4436  -11.4100    0.0000 C   0  0
   35.6560  -10.7100    0.0000 C   0  0
   36.8685  -11.4100    0.0000 C   0  0
   38.0809  -10.7100    0.0000 C   0  0
   39.2933  -11.4100    0.0000 C   0  0
   40.5058  -10.7100    0.0000 C   0  0
   41.7182  -11.4100    0.0000 C   0  0
   42.9306  -10.7100    0.0000 C   0  0
    8.9824   -9.3102    0.0000 C   0  0
   13.8322   -9.3103    0.0000 C   0  0
   18.6819   -9.3100    0.0000 C   0  0
   23.5317   -9.3100    0.0000 C   0  0
   29.5938  -12.8099    0.0000 C   0  0
   34.4436  -12.8100    0.0000 C   0  0
   39.2933  -12.8098    0.0000 C   0  0
   44.1275  -11.4012    0.0000 C   0  0
   45.3155  -10.7153    0.0000 C   0  0
   44.1276  -12.8097    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 30 38  2  0
 38 39  1  0
 38 40  1  0
M  END
> <Source_Id>
C05413
HMDB02181
HMDB11186
LMPR01070254

> <Synonyms>
Phytoene
7,7',8,8',11,12,-octahydro-y,y-Carotene
Phytoene
LMPR01070254

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phytoene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\C=C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3417

> <Molecular_Formula>
C40H64

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.5008

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    6.7255   -9.8780    0.0000 C   0  0
    7.9387   -9.1775    0.0000 C   0  0
    9.1521   -9.8780    0.0000 C   0  0
   10.3653   -9.1775    0.0000 C   0  0
   11.5786   -9.8780    0.0000 C   0  0
   12.7919   -9.1775    0.0000 C   0  0
   14.0052   -9.8780    0.0000 C   0  0
   15.2184   -9.1775    0.0000 C   0  0
   16.4318   -9.8780    0.0000 C   0  0
   17.6450   -9.1775    0.0000 C   0  0
   18.8584   -9.8780    0.0000 C   0  0
   20.0717   -9.1775    0.0000 C   0  0
   21.2849   -9.8780    0.0000 C   0  0
   22.4983   -9.1775    0.0000 C   0  0
   23.7115   -9.8780    0.0000 C   0  0
   24.9248   -9.1775    0.0000 C   0  0
   26.1381   -9.8780    0.0000 C   0  0
   27.3514   -9.1775    0.0000 C   0  0
   28.5646   -9.8780    0.0000 C   0  0
   29.7780   -9.1775    0.0000 C   0  0
   30.9912   -9.8780    0.0000 C   0  0
   32.2045   -9.1775    0.0000 C   0  0
   33.4178   -9.8780    0.0000 C   0  0
   34.6311   -9.1775    0.0000 C   0  0
   35.8444   -9.8780    0.0000 C   0  0
   37.0577   -9.1775    0.0000 C   0  0
   38.2709   -9.8780    0.0000 C   0  0
   39.4843   -9.1775    0.0000 C   0  0
   40.6976   -9.8780    0.0000 C   0  0
   41.9108   -9.1775    0.0000 C   0  0
    7.9387   -7.7768    0.0000 C   0  0
   12.7919   -7.7769    0.0000 C   0  0
   17.6450   -7.7766    0.0000 C   0  0
   22.4983   -7.7766    0.0000 C   0  0
   28.5646  -11.2789    0.0000 C   0  0
   33.4178  -11.2790    0.0000 C   0  0
   38.2709  -11.2788    0.0000 C   0  0
   43.1086   -9.8692    0.0000 C   0  0
   44.2974   -9.1828    0.0000 C   0  0
   43.1087  -11.2787    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 30 38  2  0
 38 39  1  0
 38 40  1  0
M  END
> <Source_Id>
C05414
HMDB02272

> <Synonyms>
Phytofluene
7,7',8,8',11,11',12,12'-hexahydro-y,y-Carotene

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phytofluene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3418

> <Molecular_Formula>
C40H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.48515

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   -0.6379   -0.7690    0.0000 C   0  0  1  0  0  0
    0.0759   -0.3552    0.0000 C   0  0  1  0  0  0
   -1.3552   -0.3552    0.0000 C   0  0  1  0  0  0
   -0.6379   -1.6035    0.0000 C   0  0
    0.0759    0.4759    0.0000 C   0  0  1  0  0  0
    0.8621   -0.6103    0.0000 C   0  0
   -2.0690   -0.7690    0.0000 C   0  0  2  0  0  0
   -1.3552    0.4759    0.0000 C   0  0
   -1.3552   -2.0138    0.0000 C   0  0
    0.8621    0.7345    0.0000 C   0  0  2  0  0  0
   -0.6379    0.8862    0.0000 C   0  0
    0.2517    1.2897    0.0000 C   0  0
    1.3345    0.0655    0.0000 C   0  0
   -2.0690   -1.6035    0.0000 C   0  0
   -2.7862   -0.3552    0.0000 C   0  0
   -2.0690    0.0655    0.0000 C   0  0
    1.1276    1.5276    0.0000 C   0  0  1  0  0  0
   -2.7862   -2.0138    0.0000 C   0  0
   -3.5000   -0.7690    0.0000 C   0  0
    1.9310    1.6897    0.0000 C   0  0
    0.5655    2.1552    0.0000 C   0  0
   -3.5000   -1.6035    0.0000 C   0  0
    2.4724    1.0724    0.0000 C   0  0
    3.2690    1.2241    0.0000 C   0  0
    3.8000    0.5931    0.0000 C   0  0
    3.5138   -0.1828    0.0000 C   0  0
    4.6172    0.7448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C05416

> <Synonyms>
5-Cholestene
 Cholest-5-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Cholestene

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3419

> <Molecular_Formula>
C27H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.35995

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   -2.9172   -3.0621    0.0000 C   0  0  1  0  0  0
   -2.9172   -1.7862    0.0000 C   0  0  1  0  0  0
   -1.8138   -3.7103    0.0000 C   0  0  2  0  0  0
   -3.0207   -4.3483    0.0000 O   0  0
   -4.0207   -3.7103    0.0000 C   0  0
   -1.8138   -1.1310    0.0000 C   0  0  2  0  0  0
   -4.0207   -1.1310    0.0000 C   0  0
   -2.9035   -0.5517    0.0000 C   0  0
   -0.6828   -3.0621    0.0000 C   0  0
   -5.1241   -3.0621    0.0000 C   0  0
   -0.6828   -1.7862    0.0000 C   0  0  1  0  0  0
   -1.8345    0.1552    0.0000 C   0  0
   -5.1241   -1.7862    0.0000 C   0  0
    0.4207   -1.1310    0.0000 C   0  0  1  0  0  0
   -0.6828    0.7586    0.0000 C   0  0
    0.4207    0.1034    0.0000 C   0  0  2  0  0  0
    1.6241   -1.5483    0.0000 C   0  0
    1.5862    0.5517    0.0000 C   0  0  2  0  0  0
    0.4000    1.4621    0.0000 C   0  0
    2.3138   -0.4793    0.0000 C   0  0
    1.9517    1.7724    0.0000 C   0  0  1  0  0  0
    3.2034    2.0621    0.0000 C   0  0
    1.0517    2.7034    0.0000 C   0  0
    3.5862    3.3000    0.0000 C   0  0
    4.8759    3.6138    0.0000 C   0  0
    5.2379    4.8690    0.0000 C   0  0
    4.3724    5.7793    0.0000 C   0  0
    6.5103    5.1586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  1
 16 18  1  0
 16 19  1  1
 17 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  3  4  1  0
 11  9  1  6
 10 13  1  0
 15 16  1  0
 18 20  1  1
M  END
> <Source_Id>
C05417

> <Synonyms>
5,6beta-Epoxy-5beta-cholestane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6beta-Epoxy-5beta-cholestane

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
3420

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   -1.7759   -1.6310    0.0000 C   0  0  1  0  0  0
   -1.7759   -0.8241    0.0000 C   0  0  1  0  0  0
   -1.0724   -2.0345    0.0000 C   0  0  2  0  0  0
   -1.7931   -2.4035    0.0000 O   0  0
   -2.4690   -2.0345    0.0000 C   0  0
   -1.0724   -0.4207    0.0000 C   0  0  2  0  0  0
   -2.4690   -0.4207    0.0000 C   0  0
   -1.7828   -0.0138    0.0000 C   0  0
   -0.3759   -1.6310    0.0000 C   0  0
   -3.1724   -1.6310    0.0000 C   0  0  2  0  0  0
   -0.3724   -0.8241    0.0000 C   0  0  1  0  0  0
   -1.0724    0.3897    0.0000 C   0  0
   -3.1724   -0.8241    0.0000 C   0  0
   -3.8759   -2.0379    0.0000 O   0  0
    0.3310   -0.4207    0.0000 C   0  0  1  0  0  0
   -0.3724    0.7931    0.0000 C   0  0
    0.3310    0.3897    0.0000 C   0  0  2  0  0  0
    1.7310   -0.4207    0.0000 C   0  0
    1.0345    0.7931    0.0000 C   0  0  2  0  0  0
    0.3276    1.1966    0.0000 C   0  0
    1.7310    0.3897    0.0000 C   0  0
    1.0345    1.6000    0.0000 C   0  0  1  0  0  0
    1.7517    2.0138    0.0000 C   0  0
    0.3207    2.0138    0.0000 C   0  0
    2.4655    1.6000    0.0000 C   0  0
    3.1793    2.0103    0.0000 C   0  0
    3.8931    1.5966    0.0000 C   0  0
    4.6069    2.0103    0.0000 C   0  0
    3.8931    0.7724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
 10 14  1  1
 11 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  1
 17 19  1  0
 17 20  1  1
 18 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  3  4  1  1
 11  9  1  6
 10 13  1  0
 16 17  1  0
 19 21  1  1
M  END
> <Source_Id>
C05418
LMST01010010

> <Synonyms>
Cholesterol-5beta,6beta-epoxide
 5beta,6beta-Epoxycholestan-3beta-ol
 5,6beta-Epoxy-5beta-cholestan-3beta-ol
LMST01010010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cholesterol-5beta,6beta-epoxide

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
3421

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    7.7000  -12.1100    0.0000 C   0  0
    8.9124  -11.4100    0.0000 C   0  0
   10.1249  -12.1100    0.0000 C   0  0
   11.3373  -11.4100    0.0000 C   0  0
   12.5497  -12.1100    0.0000 C   0  0
   13.7622  -11.4100    0.0000 C   0  0
   14.9746  -12.1100    0.0000 C   0  0
   16.1870  -11.4100    0.0000 C   0  0
   17.3995  -12.1100    0.0000 C   0  0
   18.6119  -11.4100    0.0000 C   0  0
   19.8244  -12.1100    0.0000 C   0  0
   21.0368  -11.4100    0.0000 C   0  0
   22.2492  -12.1100    0.0000 C   0  0
   23.4617  -11.4100    0.0000 C   0  0
   24.6741  -12.1100    0.0000 C   0  0
   25.8865  -11.4100    0.0000 C   0  0
    8.9124  -10.0102    0.0000 C   0  0
   13.7622  -10.0103    0.0000 C   0  0
   18.6119  -10.0100    0.0000 C   0  0
   23.4617  -10.0100    0.0000 C   0  0
   27.2865  -11.4100    0.0000 C   0  0
   28.5124  -12.1100    0.0000 C   0  0
   29.7249  -11.4100    0.0000 C   0  0
   30.9373  -12.1100    0.0000 C   0  0
   32.1497  -11.4100    0.0000 C   0  0
   33.3622  -12.1100    0.0000 C   0  0
   34.5746  -11.4100    0.0000 C   0  0
   35.7870  -12.1100    0.0000 C   0  0
   36.9995  -11.4100    0.0000 C   0  0
   38.2119  -12.1100    0.0000 C   0  0
   39.4244  -11.4100    0.0000 C   0  0
   29.7249  -10.0102    0.0000 C   0  0
   34.5746  -10.0100    0.0000 C   0  0
   40.6260  -12.1038    0.0000 C   0  0
   39.4244  -10.0101    0.0000 C   0  0
   41.8124  -11.4100    0.0000 C   0  0
   43.0249  -12.1100    0.0000 C   0  0
   44.2373  -11.4100    0.0000 C   0  0
   45.4518  -12.1112    0.0000 C   0  0
   44.2373  -10.0100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
  6 18  1  0
 10 19  1  0
 14 20  1  0
 16 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 27 33  1  0
 31 34  1  0
 31 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
M  END
> <Source_Id>
C05421
LMPR01070255

> <Synonyms>
15-cis-Phytoene
LMPR01070255

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
15-cis-Phytoene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\C=C/C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3422

> <Molecular_Formula>
C40H64

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.5008

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.2517    0.0828    0.0000 C   0  0  2  0  0  0
    0.0207   -0.6345    0.0000 C   0  0
   -0.3586    0.5207    0.0000 O   0  0
    0.9655    0.3172    0.0000 C   0  0  2  0  0  0
   -0.7345   -0.6345    0.0000 C   0  0
    0.4621   -1.2414    0.0000 O   0  0
   -0.9621    0.0828    0.0000 C   0  0
    1.1172    1.0517    0.0000 C   0  0
    1.5241   -0.1793    0.0000 O   0  0
   -1.1759   -1.2379    0.0000 O   0  0
   -1.6724    0.3172    0.0000 O   0  0
    0.5586    1.5517    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C05422

> <Synonyms>
Dehydroascorbate
 Dehydroascorbic acid
 L-Dehydroascorbate
 L-Dehydroascorbic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydroascorbate

> <Canonical_Smiles>
OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O

> <MMDid>
3423

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.01644

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   -1.0345   -0.3241    0.0000 C   0  0  1  0  0  0
   -0.3345   -0.7276    0.0000 C   0  0  2  0  0  0
   -1.7379   -0.7276    0.0000 C   0  0  2  0  0  0
   -1.0345    0.4828    0.0000 C   0  0
    0.3655   -0.3241    0.0000 C   0  0  1  0  0  0
   -0.3414   -1.5379    0.0000 C   0  0
   -1.7379   -1.5379    0.0000 C   0  0  1  0  0  0
   -2.4345   -0.3241    0.0000 C   0  0
   -1.7448    0.0793    0.0000 C   0  0
   -0.3345    0.8897    0.0000 C   0  0
    0.3655    0.4828    0.0000 C   0  0  2  0  0  0
    1.7655   -0.3241    0.0000 C   0  0
   -1.0345   -1.9414    0.0000 C   0  0  2  0  0  0
   -2.4345   -1.9414    0.0000 C   0  0
   -1.7586   -2.3069    0.0000 O   0  0
   -3.1379   -0.7276    0.0000 C   0  0
    1.0690    0.8897    0.0000 C   0  0  2  0  0  0
    0.3621    1.2931    0.0000 C   0  0
    1.7655    0.4828    0.0000 C   0  0
   -1.0345   -2.7655    0.0000 O   0  0
   -3.1379   -1.5379    0.0000 C   0  0  2  0  0  0
    1.0690    1.6965    0.0000 C   0  0  1  0  0  0
   -3.8414   -1.9414    0.0000 O   0  0
    1.7862    2.1069    0.0000 C   0  0
    0.3552    2.1103    0.0000 C   0  0
    2.5000    1.6965    0.0000 C   0  0
    3.2138    2.1069    0.0000 C   0  0
    3.9276    1.6931    0.0000 C   0  0
    4.6448    2.1034    0.0000 C   0  0
    3.9276    0.8690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  6
  8 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 13 20  1  1
 14 21  1  0
 17 22  1  0
 21 23  1  1
 22 24  1  0
 22 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  7 13  1  0
 10 11  1  0
 16 21  1  0
 17 19  1  1
M  END
> <Source_Id>
C05425
LMST01010052

> <Synonyms>
3beta,5alpha,6beta-Cholestanetriol
 Cholestane-3beta-5alpha,6beta-triol
LMST01010052

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3beta,5alpha,6beta-Cholestanetriol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3424

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
   -2.8083   -4.3292    0.0000 C   0  0
   -2.0958   -3.9167    0.0000 C   0  0
   -1.3833   -4.3292    0.0000 C   0  0
   -0.6708   -3.9167    0.0000 C   0  0
    0.0417   -4.3292    0.0000 C   0  0
    0.7542   -3.9167    0.0000 C   0  0
    1.4667   -4.3292    0.0000 C   0  0
   -2.0958   -3.0917    0.0000 C   0  0
    0.7542   -3.0917    0.0000 C   0  0
    2.1816   -3.9175    0.0000 C   0  0
    2.8956   -4.3309    0.0000 C   0  0
    3.6106   -3.9192    0.0000 C   0  0
    4.3245   -4.3326    0.0000 C   0  0
    5.0395   -3.9209    0.0000 C   0  0
    5.7535   -4.3343    0.0000 C   0  0
    3.6116   -3.0942    0.0000 C   0  0
    6.4625   -3.9208    0.0000 C   0  0
    7.1750   -4.3333    0.0000 C   0  0
    7.8875   -3.9208    0.0000 C   0  0
    8.6025   -4.3325    0.0000 O   0  0
   11.0750   -4.3375    0.0000 P   0  0
   11.9000   -4.3375    0.0000 O   0  0
   10.2500   -4.3333    0.0000 O   0  0
   11.0708   -3.5125    0.0000 O   0  0
   11.0708   -5.1625    0.0000 O   0  0
    9.4250   -4.3333    0.0000 P   0  0
    9.4208   -3.5083    0.0000 O   0  0
    9.4208   -5.1583    0.0000 O   0  0
    6.4625   -3.0958    0.0000 C   0  0
 14 15  1  0
  2  8  1  0
 12 16  1  0
 15 17  1  0
  6  9  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  7 10  1  0
 19 20  1  0
  2  3  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 21 23  1  0
 11 12  1  0
 21 24  2  0
  1  2  1  0
 21 25  1  0
 12 13  1  0
 26 23  1  0
 26 20  1  0
  6  7  1  0
 26 27  2  0
 13 14  1  0
 26 28  1  0
  3  4  1  0
 17 29  1  0
M  END
> <Source_Id>
C05427
HMDB11116

> <Synonyms>
Phytyl diphosphate
Phytyl diphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phytyl diphosphate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\COP(=O)(O)OP(=O)(O)O)\C

> <MMDid>
3425

> <Molecular_Formula>
C20H42O7P2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.240579

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    2.1467   -8.8667    0.0000 C   0  0
    3.3591   -8.1667    0.0000 C   0  0
    4.5715   -8.8667    0.0000 C   0  0
    5.7840   -8.1667    0.0000 C   0  0
    6.9964   -8.8667    0.0000 C   0  0
    8.2088   -8.1667    0.0000 C   0  0
    9.4213   -8.8667    0.0000 C   0  0
   10.6337   -8.1667    0.0000 C   0  0
   11.8462   -8.8667    0.0000 C   0  0
   13.0586   -8.1667    0.0000 C   0  0
   14.2710   -8.8667    0.0000 C   0  0
   15.4835   -8.1667    0.0000 C   0  0
   16.6959   -8.8667    0.0000 C   0  0
   17.9083   -8.1667    0.0000 C   0  0
   19.1208   -8.8667    0.0000 C   0  0
   20.3332   -8.1667    0.0000 C   0  0
   21.5456   -8.8667    0.0000 C   0  0
   22.7581   -8.1667    0.0000 C   0  0
   23.9705   -8.8667    0.0000 C   0  0
   25.1829   -8.1667    0.0000 C   0  0
   26.3954   -8.8667    0.0000 C   0  0
   27.6078   -8.1667    0.0000 C   0  0
   28.8202   -8.8667    0.0000 C   0  0
   30.0327   -8.1667    0.0000 C   0  0
   31.2451   -8.8667    0.0000 C   0  0
   32.4576   -8.1667    0.0000 C   0  0
   33.6700   -8.8667    0.0000 C   0  0
   34.8824   -8.1667    0.0000 C   0  0
   36.0949   -8.8667    0.0000 C   0  0
   37.3073   -8.1667    0.0000 C   0  0
   38.5197   -8.8667    0.0000 C   0  0
   39.7322   -8.1667    0.0000 C   0  0
    3.3591   -6.7667    0.0000 C   0  0
    8.2088   -6.7667    0.0000 C   0  0
   13.0586   -6.7667    0.0000 C   0  0
   17.9083   -6.7667    0.0000 C   0  0
   23.9705  -10.2666    0.0000 C   0  0
   28.8203  -10.2665    0.0000 C   0  0
   33.6700  -10.2665    0.0000 C   0  0
   38.5197  -10.2665    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
M  END
> <Source_Id>
C05430
LMPR01070256

> <Synonyms>
zeta-Carotene
LMPR01070256

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
zeta-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3426

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    2.0067   -8.0267    0.0000 C   0  0
    3.2200   -7.3267    0.0000 C   0  0
    4.4333   -8.0267    0.0000 C   0  0
    5.6467   -7.3267    0.0000 C   0  0
    6.8600   -8.0267    0.0000 C   0  0
    8.0733   -7.3267    0.0000 C   0  0
    9.2867   -8.0267    0.0000 C   0  0
   10.5000   -7.3267    0.0000 C   0  0
   11.7133   -8.0267    0.0000 C   0  0
   12.9267   -7.3267    0.0000 C   0  0
   14.1400   -8.0267    0.0000 C   0  0
   15.3533   -7.3267    0.0000 C   0  0
   16.5667   -8.0267    0.0000 C   0  0
   17.7800   -7.3267    0.0000 C   0  0
   18.9933   -8.0267    0.0000 C   0  0
   20.2067   -7.3267    0.0000 C   0  0
   21.4200   -8.0267    0.0000 C   0  0
   22.6333   -7.3267    0.0000 C   0  0
   23.8467   -8.0267    0.0000 C   0  0
   25.0600   -7.3267    0.0000 C   0  0
   26.2733   -8.0267    0.0000 C   0  0
   27.4867   -7.3267    0.0000 C   0  0
   28.7000   -8.0267    0.0000 C   0  0
   29.9133   -7.3267    0.0000 C   0  0
   31.1267   -8.0267    0.0000 C   0  0
   32.3400   -7.3267    0.0000 C   0  0
   33.5533   -8.0267    0.0000 C   0  0
   34.7200   -7.3267    0.0000 C   0  0
   35.9333   -8.0267    0.0000 C   0  0
   37.1467   -7.3267    0.0000 C   0  0
   38.3600   -8.0267    0.0000 C   0  0
   39.5733   -7.3267    0.0000 C   0  0
    3.2200   -5.9267    0.0000 C   0  0
    8.0733   -5.9267    0.0000 C   0  0
   12.9267   -5.9267    0.0000 C   0  0
   17.7800   -5.9267    0.0000 C   0  0
   23.8467   -9.4267    0.0000 C   0  0
   28.7000   -9.4267    0.0000 C   0  0
   33.5533   -9.4267    0.0000 C   0  0
   38.3600   -9.4267    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
M  END
> <Source_Id>
C05431
HMDB03114
LMPR01070086

> <Synonyms>
Neurosporene
Neurosporene
LMPR01070086

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Neurosporene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3427

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
    2.2867  -20.6267    0.0000 C   0  0
    3.5000  -19.9267    0.0000 C   0  0
    4.7133  -20.6267    0.0000 C   0  0
    5.9267  -19.9267    0.0000 C   0  0
    7.1400  -20.6267    0.0000 C   0  0
    8.3533  -19.9267    0.0000 C   0  0
    9.5667  -20.6267    0.0000 C   0  0
   10.7800  -19.9267    0.0000 C   0  0
   11.9933  -20.6267    0.0000 C   0  0
   13.2067  -19.9267    0.0000 C   0  0
   14.4200  -20.6267    0.0000 C   0  0
   15.6333  -19.9267    0.0000 C   0  0
   16.8467  -20.6267    0.0000 C   0  0
   18.0600  -19.9267    0.0000 C   0  0
   19.2733  -20.6267    0.0000 C   0  0
   20.4867  -19.9267    0.0000 C   0  0
   21.7000  -20.6267    0.0000 C   0  0
   22.9133  -19.9267    0.0000 C   0  0
   24.1267  -20.6267    0.0000 C   0  0
   25.3400  -19.9267    0.0000 C   0  0
   26.5533  -20.6267    0.0000 C   0  0
   27.7667  -19.9267    0.0000 C   0  0
   28.9800  -20.6267    0.0000 C   0  0
   30.1933  -19.9267    0.0000 C   0  0
   31.4067  -20.6267    0.0000 C   0  0
   32.6200  -19.9267    0.0000 C   0  0
   33.8333  -20.6267    0.0000 C   0  0
   35.0000  -19.9267    0.0000 C   0  0
   36.2133  -20.6267    0.0000 C   0  0
   37.4267  -19.9267    0.0000 C   0  0
   38.6400  -20.6267    0.0000 C   0  0
   39.8533  -19.9267    0.0000 C   0  0
    3.5000  -18.5267    0.0000 C   0  0
    8.3533  -18.5267    0.0000 C   0  0
   13.2067  -18.5267    0.0000 C   0  0
   18.0600  -18.5267    0.0000 C   0  0
   24.1267  -22.0267    0.0000 C   0  0
   28.9800  -22.0267    0.0000 C   0  0
   33.8333  -22.0267    0.0000 C   0  0
   38.6400  -22.0267    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
M  END
> <Source_Id>
C05432
HMDB03000
LMPR01070257

> <Synonyms>
Lycopene
Lycopene
LMPR01070257

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lycopene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
3428

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910582D

 40 41  0  0  0  0            999 V2000
    5.8800  -20.2533    0.0000 C   0  0
    5.8800  -21.6533    0.0000 C   0  0
    7.0924  -22.3533    0.0000 C   0  0
    8.3049  -21.6533    0.0000 C   0  0
    8.3049  -20.2533    0.0000 C   0  0
    7.0924  -19.5533    0.0000 C   0  0
    9.5191  -19.5533    0.0000 C   0  0
   10.7315  -20.2533    0.0000 C   0  0
   11.9440  -19.5533    0.0000 C   0  0
   13.1564  -20.2533    0.0000 C   0  0
   14.3688  -19.5533    0.0000 C   0  0
   15.5813  -20.2533    0.0000 C   0  0
   16.7937  -19.5533    0.0000 C   0  0
   18.0062  -20.2533    0.0000 C   0  0
   19.2186  -19.5533    0.0000 C   0  0
   20.4310  -20.2533    0.0000 C   0  0
   21.6435  -19.5533    0.0000 C   0  0
   22.8559  -20.2533    0.0000 C   0  0
   24.0683  -19.5533    0.0000 C   0  0
   25.2808  -20.2533    0.0000 C   0  0
   26.4932  -19.5533    0.0000 C   0  0
   27.7056  -20.2533    0.0000 C   0  0
   28.9181  -19.5533    0.0000 C   0  0
   30.1305  -20.2533    0.0000 C   0  0
   31.3429  -19.5533    0.0000 C   0  0
   32.5733  -20.2533    0.0000 C   0  0
   33.7813  -19.5457    0.0000 C   0  0
   33.7724  -18.1457    0.0000 C   0  0
   32.5420  -17.4457    0.0000 C   0  0
   31.3807  -18.1533    0.0000 C   0  0
   31.5933  -21.2333    0.0000 C   0  0
   33.5533  -21.2333    0.0000 C   0  0
   30.1540  -17.4423    0.0000 C   0  0
   27.7056  -21.6533    0.0000 C   0  0
   22.8559  -21.6533    0.0000 C   0  0
   16.7937  -18.1533    0.0000 C   0  0
   11.9440  -18.1533    0.0000 C   0  0
    8.0733  -18.5733    0.0000 C   0  0
    6.1133  -18.5733    0.0000 C   0  0
    9.5187  -22.3541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  2  0
 26 31  1  0
 26 32  1  0
 30 33  1  0
 22 34  1  0
 18 35  1  0
 13 36  1  0
  9 37  1  0
  6 38  1  0
  6 39  1  0
  4 40  1  0
M  END
> <Source_Id>
C05433
HMDB03993
LMPR01070258

> <Synonyms>
alpha-Carotene
Alpha-Carotene
LMPR01070258

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Carotene

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2C(=CCCC2(C)C)C

> <MMDid>
3429

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    3.9667  -11.2000    0.0000 C   0  0
    5.1791  -10.5000    0.0000 C   0  0
    6.3915  -11.2000    0.0000 C   0  0
    7.6040  -10.5000    0.0000 C   0  0
    8.8164  -11.2000    0.0000 C   0  0
   10.0288  -10.5000    0.0000 C   0  0
   11.2413  -11.2000    0.0000 C   0  0
   12.4537  -10.5000    0.0000 C   0  0
   13.6662  -11.2000    0.0000 C   0  0
   14.8786  -10.5000    0.0000 C   0  0
   16.0910  -11.2000    0.0000 C   0  0
   17.3035  -10.5000    0.0000 C   0  0
   18.5159  -11.2000    0.0000 C   0  0
   19.7283  -10.5000    0.0000 C   0  0
   20.9408  -11.2000    0.0000 C   0  0
   22.1532  -10.5000    0.0000 C   0  0
   23.3656  -11.2000    0.0000 C   0  0
   24.5781  -10.5000    0.0000 C   0  0
   25.7905  -11.2000    0.0000 C   0  0
   27.0029  -10.5000    0.0000 C   0  0
   28.2154  -11.2000    0.0000 C   0  0
   29.4278  -10.5000    0.0000 C   0  0
   30.6402  -11.2000    0.0000 C   0  0
   31.8527  -10.5000    0.0000 C   0  0
   33.0651  -11.2000    0.0000 C   0  0
   34.2776  -10.5000    0.0000 C   0  0
    2.7533  -10.5000    0.0000 C   0  0
    1.5411  -11.2004    0.0000 C   0  0
    1.5416  -12.6004    0.0000 C   0  0
    2.7549  -13.3004    0.0000 C   0  0
    3.9671  -12.6000    0.0000 C   0  0
    5.1794  -13.2994    0.0000 C   0  0
    3.4533   -9.2867    0.0000 C   0  0
    2.0533   -9.2867    0.0000 C   0  0
    7.6040   -9.1000    0.0000 C   0  0
   12.4537   -9.1000    0.0000 C   0  0
   18.5159  -12.6000    0.0000 C   0  0
   23.3656  -12.5999    0.0000 C   0  0
   28.2154  -12.5999    0.0000 C   0  0
   33.0651  -12.5998    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 31  2  0
 31 32  1  0
 27 33  1  0
 27 34  1  0
  4 35  1  0
  8 36  1  0
 13 37  1  0
 17 38  1  0
 21 39  1  0
 25 40  1  0
M  END
> <Source_Id>
C05434
LMPR01070259

> <Synonyms>
beta-Zeacarotene
LMPR01070259

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Zeacarotene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)\C)C

> <MMDid>
3430

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    5.0880  -22.1261    0.0000 C   0  0
    6.3018  -21.4259    0.0000 C   0  0
    7.5154  -22.1261    0.0000 C   0  0
    8.7291  -21.4259    0.0000 C   0  0
    9.9429  -22.1261    0.0000 C   0  0
   11.1565  -21.4259    0.0000 C   0  0
   12.3702  -22.1261    0.0000 C   0  0
   13.5839  -21.4259    0.0000 C   0  0
   14.7976  -22.1261    0.0000 C   0  0
   16.0113  -21.4259    0.0000 C   0  0
   17.2250  -22.1261    0.0000 C   0  0
   18.4387  -21.4259    0.0000 C   0  0
   19.6523  -22.1261    0.0000 C   0  0
   20.8661  -21.4259    0.0000 C   0  0
   22.0798  -22.1261    0.0000 C   0  0
   23.2934  -21.4259    0.0000 C   0  0
   24.5072  -22.1261    0.0000 C   0  0
   25.7208  -21.4259    0.0000 C   0  0
   26.9345  -22.1261    0.0000 C   0  0
   28.1483  -21.4259    0.0000 C   0  0
   29.3619  -22.1261    0.0000 C   0  0
   30.5756  -21.4259    0.0000 C   0  0
   31.7893  -22.1261    0.0000 C   0  0
   33.0030  -21.4259    0.0000 C   0  0
   34.2167  -22.1261    0.0000 C   0  0
   35.3837  -21.4259    0.0000 C   0  0
    8.7291  -20.0255    0.0000 C   0  0
   13.5839  -20.0255    0.0000 C   0  0
   24.5072  -23.5266    0.0000 C   0  0
   29.3619  -23.5266    0.0000 C   0  0
   34.2167  -23.5266    0.0000 C   0  0
    3.8733  -21.4200    0.0000 C   0  0
    2.6588  -22.1164    0.0000 C   0  0
    2.6546  -23.5164    0.0000 C   0  0
    3.8693  -24.2225    0.0000 C   0  0
    5.0839  -23.5261    0.0000 C   0  0
    4.8533  -20.4400    0.0000 C   0  0
    2.8933  -20.4400    0.0000 C   0  0
    6.2936  -24.2294    0.0000 C   0  0
   19.6467  -23.5200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
M  END
> <Source_Id>
C05435
LMPR01070260

> <Synonyms>
gamma-Carotene
LMPR01070260

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
gamma-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)\C)C

> <MMDid>
3431

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    5.6606  -19.7482    0.0000 C   0  0  1  0  0  0
    4.9534  -20.1594    0.0000 C   0  0
    5.6640  -18.9376    0.0000 C   0  0  1  0  0  0
    7.0708  -19.7516    0.0000 C   0  0
    4.2539  -19.7593    0.0000 C   0  0
    4.9713  -21.0087    0.0000 C   0  0
    6.3670  -18.5298    0.0000 C   0  0  2  0  0  0
    4.9500  -18.5333    0.0000 C   0  0
    5.6358  -18.0704    0.0000 C   0  0
    7.0743  -18.9410    0.0000 C   0  0
    3.5612  -20.1663    0.0000 C   0  0  2  0  0  0
    4.2470  -18.9445    0.0000 C   0  0
    4.2608  -21.3709    0.0000 C   0  0
    6.3705  -17.7364    0.0000 C   0  0  1  0  0  0
    3.5612  -20.9708    0.0000 C   0  0  1  0  0  0
    2.8609  -19.7696    0.0000 C   0  0
    3.5122  -19.3687    0.0000 C   0  0
    7.0597  -17.3390    0.0000 C   0  0
    5.5143  -17.4018    0.0000 C   0  0
    2.8609  -21.3744    0.0000 C   0  0
    2.1751  -20.1663    0.0000 C   0  0
    7.7497  -17.7399    0.0000 C   0  0
    2.1751  -20.9708    0.0000 C   0  0  2  0  0  0
    8.4389  -17.3424    0.0000 C   0  0
    1.4859  -21.3640    0.0000 O   0  0
    9.1247  -17.7468    0.0000 C   0  0
    9.8105  -17.3493    0.0000 C   0  0
    9.1212  -18.5367    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C05437
HMDB06271
LMST01010066
C05437
M_zymst_r

> <Synonyms>
Zymosterol
 delta8,24-Cholestadien-3beta-ol
 5alpha-Cholesta-8,24-dien-3beta-ol
Zymosterol intermediate 2
LMST01010066
Zymosterol
zymosterol

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Zymosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3

> <MMDid>
3432

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    4.5898  -12.4982    0.0000 C   0  0  1  0  0  0
    3.8826  -12.9094    0.0000 C   0  0
    4.5932  -11.6876    0.0000 C   0  0  1  0  0  0
    6.0000  -12.5016    0.0000 C   0  0
    3.1831  -12.5093    0.0000 C   0  0
    3.9005  -13.7587    0.0000 C   0  0
    5.2962  -11.2798    0.0000 C   0  0  2  0  0  0
    3.8792  -11.2833    0.0000 C   0  0
    4.5650  -10.8204    0.0000 C   0  0
    6.0035  -11.6910    0.0000 C   0  0
    2.4904  -12.9163    0.0000 C   0  0  2  0  0  0
    3.1762  -11.6945    0.0000 C   0  0
    3.1900  -14.1209    0.0000 C   0  0
    5.2997  -10.4864    0.0000 C   0  0  1  0  0  0
    2.4904  -13.7208    0.0000 C   0  0  1  0  0  0
    1.7901  -12.5196    0.0000 C   0  0
    2.4414  -12.1187    0.0000 C   0  0
    5.9889  -10.0890    0.0000 C   0  0
    4.4435  -10.1518    0.0000 C   0  0
    1.7901  -14.1244    0.0000 C   0  0
    1.1043  -12.9163    0.0000 C   0  0
    6.6789  -10.4899    0.0000 C   0  0
    1.1043  -13.7208    0.0000 C   0  0  2  0  0  0
    7.3681  -10.0924    0.0000 C   0  0
    0.4151  -14.1140    0.0000 O   0  0
    8.0539  -10.4968    0.0000 C   0  0
    8.7397  -10.0993    0.0000 C   0  0
    8.0504  -11.2867    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
M  END
> <Source_Id>
C05439
HMDB00997
HMDB06842

> <Synonyms>
5alpha-Cholesta-7,24-dien-3beta-ol
5a-Cholesta-7,24-dien-3b-ol
5a-Cholesta-7,24-dien-3b-ol

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Cholesta-7,24-dien-3beta-ol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3433

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.6239  -17.5721    0.0000 C   0  0
   21.3983  -18.2611    0.0000 C   0  0
   22.6239  -16.1713    0.0000 C   0  0  1  0  0  0
   23.9562  -18.0061    0.0000 C   0  0
   20.1916  -17.5530    0.0000 C   0  0
   21.3983  -19.6619    0.0000 C   0  0
   23.9562  -15.7411    0.0000 C   0  0
   21.4173  -15.4633    0.0000 C   0  0
   22.6202  -14.7667    0.0000 C   0  0
   24.7784  -16.8717    0.0000 C   0  0
   18.9774  -18.2497    0.0000 C   0  0  2  0  0  0
   20.2030  -16.1561    0.0000 C   0  0
   20.1802  -20.3584    0.0000 C   0  0
   23.9525  -14.3365    0.0000 C   0  0  1  0  0  0
   18.9697  -19.6504    0.0000 C   0  0
   17.7631  -17.5493    0.0000 C   0  0
   18.9697  -16.8489    0.0000 C   0  0
   17.7631  -20.3546    0.0000 C   0  0
   16.5526  -18.2497    0.0000 C   0  0
   16.5526  -19.6504    0.0000 C   0  0  2  0  0  0
   15.3345  -20.3508    0.0000 O   0  0
   25.1524  -13.6500    0.0000 C   0  0
   26.3649  -14.3500    0.0000 C   0  0
   27.5773  -13.6500    0.0000 C   0  0
   28.7897  -14.3500    0.0000 C   0  0
   30.0022  -13.6500    0.0000 C   0  0
   27.5773  -12.2500    0.0000 C   0  0
   28.7897  -15.7499    0.0000 C   0  0
   22.7371  -13.6338    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 15 18  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  1
  7 10  1  0
  8 12  1  0
 13 15  2  0
 19 20  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 25 28  1  0
 14 29  1  6
M  END
> <Source_Id>
C05440

> <Synonyms>
Ergosta-5,7,22,24(28)-tetraen-3beta-ol
 Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol
 5,7,22,24(28)-Ergostatetraenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergosta-5,7,22,24(28)-tetraen-3beta-ol

> <Canonical_Smiles>
CC(C)C(=C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3434

> <Molecular_Formula>
C28H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.323565

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   29.5760  -14.7931    0.0000 C   0  0  1  0  0  0
   29.6401  -16.1560    0.0000 C   0  0  2  0  0  0
   30.7590  -14.1204    0.0000 C   0  0  2  0  0  0
   28.4103  -14.1146    0.0000 C   0  0
   29.5644  -13.4363    0.0000 C   0  0
   28.4103  -16.8345    0.0000 C   0  0
   31.9306  -16.1618    0.0000 C   0  0
   31.9422  -14.8048    0.0000 C   0  0
   30.7474  -12.7576    0.0000 C   0  0  1  0  0  0
   27.2271  -14.7931    0.0000 C   0  0
   28.4103  -18.1917    0.0000 C   0  0
   27.2271  -16.1560    0.0000 C   0  0
   31.9247  -12.0675    0.0000 C   0  0
   29.5644  -12.0848    0.0000 C   0  0
   27.2330  -18.8759    0.0000 C   0  0
   33.1020  -12.7344    0.0000 C   0  0
   34.2793  -12.0444    0.0000 C   0  0  1  0  0  0
   35.4565  -12.7171    0.0000 C   0  0
   34.2677  -10.6873    0.0000 C   0  0
   36.6338  -12.0269    0.0000 C   0  0
   35.4681  -14.0741    0.0000 C   0  0
   26.0118  -18.1348    0.0000 C   0  0
   26.0417  -16.7719    0.0000 C   0  0
   24.8526  -16.0500    0.0000 C   0  0  2  0  0  0
   23.5634  -16.7189    0.0000 C   0  0
   23.6030  -18.0818    0.0000 C   0  0
   24.7920  -18.8035    0.0000 C   0  0
   24.7615  -20.1796    0.0000 C   0  0
   24.8280  -14.6865    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  9 13  1  0
  9 14  1  6
 11 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  1  0
  7  8  1  0
 10 12  1  0
 15 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 27 28  2  0
 24 29  1  6
M  END
> <Source_Id>
C05441
LMST03010014

> <Synonyms>
Vitamin D2
 Ergocalciferol
LMST03010014

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Vitamin D2

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
3435

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   22.8773  -21.7340    0.0000 C   0  0  1  0  0  0
   21.7360  -22.3869    0.0000 C   0  0  1  0  0  0
   22.8709  -20.4088    0.0000 C   0  0  1  0  0  0
   25.1789  -21.7783    0.0000 C   0  0
   20.5693  -21.7466    0.0000 C   0  0  1  0  0  0
   21.7422  -23.7248    0.0000 C   0  0
   24.0187  -19.7302    0.0000 C   0  0  2  0  0  0
   21.7233  -19.7430    0.0000 C   0  0
   22.8836  -18.8551    0.0000 C   0  0
   25.1789  -20.3896    0.0000 C   0  0
   19.4343  -22.3996    0.0000 C   0  0  2  0  0  0
   20.5946  -20.2756    0.0000 C   0  0
   20.5884  -24.3969    0.0000 C   0  0
   24.0122  -18.3480    0.0000 C   0  0  1  0  0  0
   19.4406  -23.7375    0.0000 C   0  0
   18.2739  -21.7594    0.0000 C   0  0
   19.4660  -20.7701    0.0000 C   0  0
   25.2043  -17.6506    0.0000 C   0  0
   22.8898  -17.5238    0.0000 C   0  0
   18.2930  -24.4096    0.0000 C   0  0
   17.1326  -22.4187    0.0000 C   0  0
   26.4027  -18.3353    0.0000 C   0  0
   17.1452  -23.7439    0.0000 C   0  0  2  0  0  0
   27.5948  -17.6378    0.0000 C   0  0  2  0  0  0
   15.9468  -24.4350    0.0000 O   0  0
   28.8122  -18.3480    0.0000 C   0  0
   30.0041  -17.6569    0.0000 C   0  0
   28.8184  -19.9393    0.0000 C   0  0
   27.5939  -16.2401    0.0000 C   0  0
   26.3706  -15.5348    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 24 29  1  1
 29 30  1  0
M  END
> <Source_Id>
C05442
HMDB00937
LMST01040123

> <Synonyms>
Stigmasterol
Stigmasterol
LMST01040123

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Stigmasterol

> <Canonical_Smiles>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
3436

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   25.9235  -13.2778    0.0000 C   0  0  1  0  0  0
   25.9176  -14.6419    0.0000 C   0  0  2  0  0  0
   27.1127  -12.6015    0.0000 C   0  0  2  0  0  0
   24.7459  -12.5958    0.0000 C   0  0
   25.9119  -11.9079    0.0000 C   0  0
   24.7459  -15.3239    0.0000 C   0  0
   28.2903  -14.6535    0.0000 C   0  0
   28.2961  -13.2894    0.0000 C   0  0
   27.1127  -11.2024    0.0000 C   0  0  1  0  0  0
   23.5567  -13.2778    0.0000 C   0  0
   24.7518  -16.6939    0.0000 C   0  0
   23.5567  -14.6419    0.0000 C   0  0
   28.2787  -10.5321    0.0000 C   0  0
   25.9060  -10.5554    0.0000 C   0  0
   23.5625  -17.3818    0.0000 C   0  0
   29.4678  -11.2083    0.0000 C   0  0
   30.6455  -10.5145    0.0000 C   0  0
   31.8346  -11.1850    0.0000 C   0  0
   33.0123  -10.4912    0.0000 C   0  0
   31.8463  -12.5549    0.0000 C   0  0
   22.3600  -16.6913    0.0000 C   0  0
   22.3574  -15.2603    0.0000 C   0  0
   21.1436  -14.5625    0.0000 C   0  0  2  0  0  0
   19.9325  -15.2648    0.0000 C   0  0
   19.9352  -16.6958    0.0000 C   0  0
   21.1489  -17.3935    0.0000 C   0  0
   21.1512  -18.7600    0.0000 C   0  0
   21.1411  -13.1600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  9 13  1  0
  9 14  1  6
 11 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  7  8  1  0
 10 12  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 26 27  2  0
 23 28  1  6
M  END
> <Source_Id>
C05443
LMST03020220

> <Synonyms>
Vitamin D3
 Cholecalciferol
LMST03020220

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Vitamin D3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
3437

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    0.3448   -0.3897    0.0000 C   0  0
   -0.5690   -0.9069    0.0000 C   0  0
    0.3552    0.6724    0.0000 C   0  0
    1.3517   -0.7276    0.0000 C   0  0
   -1.4828   -0.3724    0.0000 C   0  0
   -0.5690   -1.9690    0.0000 C   0  0  1  0  0  0
    1.3690    0.9897    0.0000 C   0  0
   -0.5552    1.2069    0.0000 C   0  0
    0.3517    1.7379    0.0000 C   0  0
    1.9862    0.1241    0.0000 C   0  0
   -2.4035   -0.9000    0.0000 C   0  0
   -1.4759    0.6862    0.0000 C   0  0
   -1.4897   -2.4966    0.0000 C   0  0
   -0.3000   -2.9931    0.0000 O   0  0
    1.3621    2.0552    0.0000 C   0  0
   -2.4069   -1.9621    0.0000 C   0  0
   -3.3241   -0.3690    0.0000 C   0  0
   -2.4103    0.1621    0.0000 C   0  0
    2.1138    2.8069    0.0000 C   0  0
    0.6103    2.8069    0.0000 C   0  0
   -3.3241   -2.4966    0.0000 C   0  0
   -4.2448   -0.9000    0.0000 C   0  0
    2.8621    2.0586    0.0000 C   0  0
   -4.2448   -1.9621    0.0000 C   0  0  1  0  0  0
    2.8586    0.9966    0.0000 C   0  0
   -4.7793   -2.8793    0.0000 O   0  0
    3.9207    0.9966    0.0000 C   0  0
    4.1931    2.0241    0.0000 C   0  0
    4.6724    0.2448    0.0000 C   0  0
    5.2172    1.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05444
C05444

> <Synonyms>
3alpha,7alpha,26-Trihydroxy-5beta-cholestane
 5beta-Cholestane-3alpha,7alpha,26-triol
3alpha,7alpha,26-Trihydroxy-5beta-cholestane

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,26-Trihydroxy-5beta-cholestane

> <Canonical_Smiles>
CC(CO)CCCC(C)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3CCC12C

> <MMDid>
3438

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    0.0759   -0.4207    0.0000 C   0  0
   -0.6379   -0.8207    0.0000 C   0  0
    0.0828    0.4069    0.0000 C   0  0
    0.8586   -0.6862    0.0000 C   0  0
   -1.3483   -0.4034    0.0000 C   0  0
   -0.6379   -1.6448    0.0000 C   0  0  1  0  0  0
    0.8724    0.6517    0.0000 C   0  0
   -0.6241    0.8241    0.0000 C   0  0
    0.0793    1.2310    0.0000 C   0  0
    1.3517   -0.0207    0.0000 C   0  0
   -2.0655   -0.8138    0.0000 C   0  0
   -1.3414    0.4172    0.0000 C   0  0
   -1.3552   -2.0552    0.0000 C   0  0
    0.0690   -2.0552    0.0000 O   0  0
    0.8655    1.4828    0.0000 C   0  0
   -2.0690   -1.6379    0.0000 C   0  0
   -2.7759   -0.4000    0.0000 C   0  0
   -2.0724    0.0103    0.0000 C   0  0
    1.5793    1.9000    0.0000 C   0  0
    0.4483    2.2000    0.0000 C   0  0
   -2.7759   -2.0517    0.0000 C   0  0
   -3.4931   -0.8138    0.0000 C   0  0
    2.1621    1.3138    0.0000 C   0  0
   -3.4931   -1.6379    0.0000 C   0  0  1  0  0  0
    2.8759    1.7310    0.0000 C   0  0
   -4.0793   -2.2207    0.0000 O   0  0
    3.5862    1.3207    0.0000 C   0  0
    4.3828    1.5379    0.0000 C   0  0
    4.3000    0.9069    0.0000 C   0  0
    5.1793    1.7517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05445

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al

> <Canonical_Smiles>
CC(CCCC(C)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3CCC12C)C=O

> <MMDid>
3439

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    8.9288   -8.6875    0.0000 C   0  0  1  0  0  0
    8.2357   -9.0875    0.0000 C   0  0  1  0  0  0
    8.9288   -7.8875    0.0000 C   0  0  1  0  0  0
   10.3150   -8.6875    0.0000 C   0  0
    7.5460   -8.6875    0.0000 C   0  0  1  0  0  0
    8.2322   -9.8875    0.0000 C   0  0  1  0  0  0
    9.6288   -7.4875    0.0000 C   0  0  2  0  0  0
    8.2357   -7.4875    0.0000 C   0  0  2  0  0  0
    8.9253   -7.0875    0.0000 C   0  0
   10.3150   -7.8875    0.0000 C   0  0
    6.8460   -9.0875    0.0000 C   0  0  2  0  0  0
    7.5460   -7.8875    0.0000 C   0  0
    7.5460  -10.2875    0.0000 C   0  0
    9.6288   -6.6875    0.0000 C   0  0  1  0  0  0
    6.8460   -9.8875    0.0000 C   0  0  2  0  0  0
    6.1564   -8.6875    0.0000 C   0  0
    6.8391   -8.2875    0.0000 C   0  0
   10.3357   -6.2806    0.0000 C   0  0
    8.9184   -6.2772    0.0000 C   0  0
    6.1564  -10.2875    0.0000 C   0  0
    5.4633   -9.0875    0.0000 C   0  0
   11.0426   -6.6909    0.0000 C   0  0
    5.4633   -9.8875    0.0000 C   0  0  1  0  0  0
   11.7495   -6.2806    0.0000 C   0  0
    4.7633  -10.2875    0.0000 O   0  0
   12.4598   -6.6909    0.0000 C   0  0
   13.1667   -6.2840    0.0000 C   0  0
   12.4564   -7.5082    0.0000 C   0  0
    8.9466  -10.3001    0.0000 O   0  0
    8.2292   -6.6625    0.0000 O   0  0
   13.8806   -6.6974    0.0000 O   0  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
  1  2  1  0
  6 29  1  6
  1  3  1  0
  8 30  1  6
  1  4  1  1
 27 31  1  0
M  END
> <Source_Id>
C05446
HMDB01231
LMST04030014
C05446
M_xoltetrol_m

> <Synonyms>
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane
 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol
 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol
27-Deoxy-5b-cyprinol
LMST04030014
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
3440

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910582D

 78 84  0  0  0  0            999 V2000
   10.1237  -15.5130    0.0000 C   0  0
   10.7818  -15.8932    0.0000 C   0  0
   10.1314  -14.7452    0.0000 C   0  0  1  0  0  0
    8.7889  -15.5165    0.0000 C   0  0
   11.4474  -15.5241    0.0000 C   0  0
   10.7783  -16.6578    0.0000 C   0  0  1  0  0  0
    9.4615  -14.3684    0.0000 C   0  0
   10.7928  -14.3684    0.0000 C   0  0
   10.1168  -13.9592    0.0000 C   0  0
    8.7966  -14.7452    0.0000 C   0  0
   12.0978  -15.9078    0.0000 C   0  0  2  0  0  0
   11.4509  -14.7561    0.0000 C   0  0
   11.4288  -17.0414    0.0000 C   0  0
   10.1168  -17.0268    0.0000 O   0  0
    9.4691  -13.5970    0.0000 C   0  0
   12.0868  -16.6689    0.0000 C   0  0  2  0  0  0
   12.7669  -15.5387    0.0000 C   0  0
   12.0944  -15.1363    0.0000 C   0  0
    8.8000  -13.2210    0.0000 C   0  0
   10.1348  -13.2134    0.0000 C   0  0
   12.7414  -17.0559    0.0000 C   0  0
   13.4181  -15.9299    0.0000 C   0  0
    8.1309  -13.6046    0.0000 C   0  0
   13.4070  -16.6867    0.0000 C   0  0  1  0  0  0
    7.4583  -13.2210    0.0000 C   0  0
   14.0616  -17.0780    0.0000 O   0  0
    6.7969  -13.6046    0.0000 C   0  0
    6.1202  -13.2210    0.0000 C   0  0
    6.7969  -14.3794    0.0000 C   0  0
    5.4544  -13.6046    0.0000 S   0  0
    6.1167  -12.4419    0.0000 O   0  0
    4.7742  -13.2134    0.0000 C   0  0
    4.1017  -13.6046    0.0000 C   0  0
    3.4216  -13.2134    0.0000 N   0  0
    2.7490  -13.6046    0.0000 C   0  0
    2.0723  -13.2134    0.0000 C   0  0
    2.7490  -14.3905    0.0000 O   0  0
    1.3921  -13.6046    0.0000 C   0  0
    0.7195  -13.2134    0.0000 N   0  0
    0.0393  -13.6046    0.0000 C   0  0
   -0.6332  -13.2134    0.0000 C   0  0
    0.0393  -14.3905    0.0000 O   0  0
   -1.3134  -13.6046    0.0000 C   0  0
   -0.6332  -12.4385    0.0000 O   0  0
   -1.9935  -13.2134    0.0000 C   0  0
   -1.3203  -14.3027    0.0000 C   0  0
   -1.3279  -12.8000    0.0000 C   0  0
   -2.6626  -13.6046    0.0000 O   0  0
   -3.4741  -13.6191    0.0000 P   0  0
   -3.4818  -12.0286    0.0000 O   0  0
   -3.4852  -14.5440    0.0000 O   0  0
   -4.2642  -13.6081    0.0000 O   0  0
   -3.4818  -10.3759    0.0000 P   0  0
   -2.2348  -10.3572    0.0000 O   0  0
   -3.4741   -9.5823    0.0000 O   0  0
   -4.2642  -10.3572    0.0000 O   0  0
   -1.1676   -9.8568    0.0000 C   0  0
   -0.4397  -10.0835    0.0000 C   0  0  2  0  0  0
   -0.1874  -10.8293    0.0000 C   0  0  2  0  0  0
    0.2004   -9.6301    0.0000 O   0  0
    0.6096  -10.8293    0.0000 C   0  0  2  0  0  0
   -0.5855  -11.3961    0.0000 O   0  0
    0.8474  -10.0945    0.0000 C   0  0  2  0  0  0
    1.0707  -11.4583    0.0000 O   0  0
   -1.4156  -11.3850    0.0000 P   0  0
    1.1730   -8.7376    0.0000 N   0  0
   -1.3534  -10.6392    0.0000 O   0  0
   -2.1760  -11.4072    0.0000 O   0  0
   -1.4191  -12.1751    0.0000 O   0  0
   -0.1908   -8.7376    0.0000 C   0  0
    1.1730   -7.9517    0.0000 C   0  0
   -0.1908   -7.9517    0.0000 C   0  0
   -0.8820   -9.1400    0.0000 N   0  0
    0.4852   -7.5495    0.0000 N   0  0
   -0.8820   -7.5605    0.0000 C   0  0
   -1.5546   -8.7376    0.0000 C   0  0
   -1.5546   -7.9517    0.0000 N   0  0
   -0.8820   -6.7845    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 15 20  1  0
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  1  0
 43 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  1  0
 58 57  1  1
 58 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 63  1  0
 61 64  1  6
 62 65  1  0
 63 66  1  1
 65 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 66 71  1  0
 70 72  2  0
 70 73  1  0
 71 74  2  0
 72 75  1  0
 73 76  2  0
 75 77  2  0
 75 78  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
 61 63  1  0
 72 74  1  0
 76 77  1  0
M  END
> <Source_Id>
C05447
HMDB06895

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA
3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA

> <Canonical_Smiles>
CC(CC\C=C(/C)\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
3441

> <Molecular_Formula>
C48H78N7O19P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1181.42861

$$$$

  SciTegic01210910582D

 79 85  0  0  0  0            999 V2000
    9.9112  -15.9464    0.0000 C   0  0
   10.5693  -16.3266    0.0000 C   0  0
    9.9189  -15.1785    0.0000 C   0  0  1  0  0  0
    8.5764  -15.9499    0.0000 C   0  0
   11.2349  -15.9574    0.0000 C   0  0
   10.5658  -17.0911    0.0000 C   0  0  1  0  0  0
    9.2490  -14.8017    0.0000 C   0  0
   10.5803  -14.8017    0.0000 C   0  0
    9.9043  -14.3926    0.0000 C   0  0
    8.5841  -15.1785    0.0000 C   0  0
   11.8853  -16.3411    0.0000 C   0  0  2  0  0  0
   11.2384  -15.1895    0.0000 C   0  0
   11.2163  -17.4747    0.0000 C   0  0
    9.9043  -17.4602    0.0000 O   0  0
    9.2566  -14.0303    0.0000 C   0  0
   11.8743  -17.1022    0.0000 C   0  0  2  0  0  0
   12.5544  -15.9720    0.0000 C   0  0
   11.8819  -15.5697    0.0000 C   0  0
    8.5875  -13.6543    0.0000 C   0  0
    9.9223  -13.6467    0.0000 C   0  0
   12.5289  -17.4892    0.0000 C   0  0
   13.2056  -16.3633    0.0000 C   0  0
    7.9184  -14.0379    0.0000 C   0  0
   13.1945  -17.1201    0.0000 C   0  0  1  0  0  0
    7.2458  -13.6543    0.0000 C   0  0
   13.8491  -17.5113    0.0000 O   0  0
    6.5844  -14.0379    0.0000 C   0  0
    7.2458  -12.8788    0.0000 O   0  0
    5.9077  -13.6543    0.0000 C   0  0
    6.5844  -14.8128    0.0000 C   0  0
    5.2419  -14.0379    0.0000 S   0  0
    5.9042  -12.8753    0.0000 O   0  0
    4.5617  -13.6467    0.0000 C   0  0
    3.8892  -14.0379    0.0000 C   0  0
    3.2091  -13.6467    0.0000 N   0  0
    2.5365  -14.0379    0.0000 C   0  0
    1.8598  -13.6467    0.0000 C   0  0
    2.5365  -14.8238    0.0000 O   0  0
    1.1796  -14.0379    0.0000 C   0  0
    0.5070  -13.6467    0.0000 N   0  0
   -0.1732  -14.0379    0.0000 C   0  0
   -0.8457  -13.6467    0.0000 C   0  0
   -0.1732  -14.8238    0.0000 O   0  0
   -1.5259  -14.0379    0.0000 C   0  0
   -0.8457  -12.8719    0.0000 O   0  0
   -2.2060  -13.6467    0.0000 C   0  0
   -1.5328  -14.7361    0.0000 C   0  0
   -1.5404  -13.2333    0.0000 C   0  0
   -2.8751  -14.0379    0.0000 O   0  0
   -3.6866  -14.0525    0.0000 P   0  0
   -3.6943  -12.4620    0.0000 O   0  0
   -3.6977  -14.9773    0.0000 O   0  0
   -4.4767  -14.0414    0.0000 O   0  0
   -3.6943  -10.8092    0.0000 P   0  0
   -2.4473  -10.7905    0.0000 O   0  0
   -3.6866  -10.0156    0.0000 O   0  0
   -4.4767  -10.7905    0.0000 O   0  0
   -1.3801  -10.2901    0.0000 C   0  0
   -0.6522  -10.5168    0.0000 C   0  0  2  0  0  0
   -0.3999  -11.2626    0.0000 C   0  0  2  0  0  0
   -0.0121  -10.0634    0.0000 O   0  0
    0.3971  -11.2626    0.0000 C   0  0  2  0  0  0
   -0.7980  -11.8294    0.0000 O   0  0
    0.6349  -10.5279    0.0000 C   0  0  2  0  0  0
    0.8582  -11.8917    0.0000 O   0  0
   -1.6281  -11.8184    0.0000 P   0  0
    0.9605   -9.1710    0.0000 N   0  0
   -1.5659  -11.0725    0.0000 O   0  0
   -2.3885  -11.8405    0.0000 O   0  0
   -1.6316  -12.6085    0.0000 O   0  0
   -0.4033   -9.1710    0.0000 C   0  0
    0.9605   -8.3850    0.0000 C   0  0
   -0.4033   -8.3850    0.0000 C   0  0
   -1.0945   -9.5733    0.0000 N   0  0
    0.2727   -7.9828    0.0000 N   0  0
   -1.0945   -7.9939    0.0000 C   0  0
   -1.7671   -9.1710    0.0000 C   0  0
   -1.7671   -8.3850    0.0000 N   0  0
   -1.0945   -7.2178    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 15 20  1  0
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 29 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 59 58  1  1
 59 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 64  1  0
 62 65  1  6
 63 66  1  0
 64 67  1  1
 66 68  1  0
 66 69  1  0
 66 70  2  0
 67 71  1  0
 67 72  1  0
 71 73  2  0
 71 74  1  0
 72 75  2  0
 73 76  1  0
 74 77  2  0
 76 78  2  0
 76 79  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
 62 64  1  0
 73 75  1  0
 77 78  1  0
M  END
> <Source_Id>
C05448

> <Synonyms>
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
3442

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210910582D

 79 85  0  0  0  0            999 V2000
    4.2862   -1.8172    0.0000 C   0  0
    4.7276   -2.0724    0.0000 C   0  0
    4.2897   -1.3035    0.0000 C   0  0  1  0  0  0
    3.3931   -1.8207    0.0000 C   0  0
    5.1724   -1.8241    0.0000 C   0  0
    4.7241   -2.5828    0.0000 C   0  0  1  0  0  0
    3.8448   -1.0517    0.0000 C   0  0
    4.7345   -1.0517    0.0000 C   0  0
    4.2793   -0.7759    0.0000 C   0  0
    3.3966   -1.3035    0.0000 C   0  0
    5.6103   -2.0828    0.0000 C   0  0  2  0  0  0
    5.1759   -1.3103    0.0000 C   0  0
    5.1621   -2.8414    0.0000 C   0  0
    4.2793   -2.8310    0.0000 O   0  0
    3.8483   -0.5345    0.0000 C   0  0
    5.6035   -2.5897    0.0000 C   0  0  2  0  0  0
    6.0586   -1.8345    0.0000 C   0  0
    5.6069   -1.5655    0.0000 C   0  0
    3.4000   -0.2793    0.0000 C   0  0
    4.2931   -0.2759    0.0000 C   0  0
    6.0414   -2.8517    0.0000 C   0  0
    6.4931   -2.0966    0.0000 C   0  0
    2.9517   -0.5379    0.0000 C   0  0
    6.4862   -2.6034    0.0000 C   0  0  1  0  0  0
    2.5000   -0.2793    0.0000 C   0  0
    6.9241   -2.8655    0.0000 O   0  0
    2.0552   -0.5379    0.0000 C   0  0
    2.5000    0.2379    0.0000 O   0  0
    1.6035   -0.2793    0.0000 C   0  0
    2.0552   -1.0586    0.0000 C   0  0
    1.1586   -0.5379    0.0000 S   0  0
    1.6000    0.2414    0.0000 O   0  0
    0.7034   -0.2759    0.0000 C   0  0
    0.2517   -0.5379    0.0000 C   0  0
   -0.2034   -0.2759    0.0000 N   0  0
   -0.6552   -0.5379    0.0000 C   0  0
   -1.1069   -0.2759    0.0000 C   0  0
   -0.6552   -1.0655    0.0000 O   0  0
   -1.5621   -0.5379    0.0000 C   0  0
   -2.0138   -0.2759    0.0000 N   0  0
   -2.4690   -0.5379    0.0000 C   0  0
   -2.9207   -0.2759    0.0000 C   0  0
   -2.4690   -1.0655    0.0000 O   0  0
   -3.3759   -0.5379    0.0000 C   0  0
   -2.9207    0.2448    0.0000 O   0  0
   -3.8310   -0.2759    0.0000 C   0  0
   -3.3828   -1.0069    0.0000 C   0  0
   -3.3862    0.0000    0.0000 C   0  0
   -4.2793   -0.5379    0.0000 O   0  0
   -4.8241   -0.5483    0.0000 P   0  0
   -4.8276    0.5172    0.0000 O   0  0
   -4.8310   -1.1690    0.0000 O   0  0
   -5.3517   -0.5414    0.0000 O   0  0
   -4.8276    1.6241    0.0000 P   0  0
   -3.9931    1.6345    0.0000 O   0  0
   -4.8241    2.1552    0.0000 O   0  0
   -5.3517    1.6345    0.0000 O   0  0
   -3.2759    1.9724    0.0000 C   0  0
   -2.7897    1.8207    0.0000 C   0  0  2  0  0  0
   -2.6207    1.3207    0.0000 C   0  0  2  0  0  0
   -2.3621    2.1241    0.0000 O   0  0
   -2.0862    1.3207    0.0000 C   0  0  2  0  0  0
   -2.8897    0.9414    0.0000 O   0  0
   -1.9276    1.8138    0.0000 C   0  0  2  0  0  0
   -1.7793    0.9000    0.0000 O   0  0
   -3.4448    0.9483    0.0000 P   0  0
   -1.7103    2.7207    0.0000 N   0  0
   -3.4034    1.4483    0.0000 O   0  0
   -3.9552    0.9345    0.0000 O   0  0
   -3.4483    0.4207    0.0000 O   0  0
   -2.6241    2.7207    0.0000 C   0  0
   -1.7103    3.2483    0.0000 C   0  0
   -2.6241    3.2483    0.0000 C   0  0
   -3.0862    2.4517    0.0000 N   0  0
   -2.1690    3.5172    0.0000 N   0  0
   -3.0862    3.5103    0.0000 C   0  0
   -3.5379    2.7207    0.0000 C   0  0
   -3.5379    3.2483    0.0000 N   0  0
   -3.0862    4.0345    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 15 20  1  0
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 25 28  2  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 29 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 59 58  1  1
 59 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 64  1  0
 62 65  1  6
 63 66  1  0
 64 67  1  1
 66 68  1  0
 66 69  1  0
 66 70  2  0
 67 71  1  0
 67 72  1  0
 71 73  2  0
 71 74  1  0
 72 75  2  0
 73 76  1  0
 74 77  2  0
 76 78  2  0
 76 79  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
 62 64  1  0
 73 75  1  0
 77 78  1  0
M  END
> <Source_Id>
C05449
HMDB06896

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA
3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
3443

> <Molecular_Formula>
C48H78N7O20P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.423525

$$$$

  SciTegic01210910582D

 80 86  0  0  0  0            999 V2000
   10.7904  -18.5464    0.0000 C   0  0
   11.4484  -18.9266    0.0000 C   0  0
   10.7980  -17.7785    0.0000 C   0  0
    9.4556  -18.5499    0.0000 C   0  0
   12.1141  -18.5574    0.0000 C   0  0
   11.4449  -19.6911    0.0000 C   0  0  1  0  0  0
   10.1281  -17.4017    0.0000 C   0  0
   11.4595  -17.4017    0.0000 C   0  0  2  0  0  0
   10.7835  -16.9926    0.0000 C   0  0
    9.4633  -17.7785    0.0000 C   0  0
   12.7645  -18.9411    0.0000 C   0  0
   12.1176  -17.7895    0.0000 C   0  0
   12.0954  -20.0747    0.0000 C   0  0
   10.7835  -20.0602    0.0000 O   0  0
   10.1358  -16.6303    0.0000 C   0  0
   12.7535  -19.7022    0.0000 C   0  0  2  0  0  0
   13.4336  -18.5720    0.0000 C   0  0
   12.7611  -18.1697    0.0000 C   0  0
    9.4667  -16.2543    0.0000 C   0  0
   10.8014  -16.2467    0.0000 C   0  0
   13.4081  -20.0892    0.0000 C   0  0
   14.0848  -18.9633    0.0000 C   0  0
    8.7975  -16.6379    0.0000 C   0  0
   14.0737  -19.7201    0.0000 C   0  0  1  0  0  0
    8.1250  -16.2543    0.0000 C   0  0
   14.7283  -20.1113    0.0000 O   0  0
    7.4635  -16.6379    0.0000 C   0  0
    8.1250  -15.4788    0.0000 O   0  0
    6.7868  -16.2543    0.0000 C   0  0
    7.4635  -17.4128    0.0000 C   0  0
    6.1211  -16.6379    0.0000 S   0  0
    6.7833  -15.4753    0.0000 O   0  0
    5.4409  -16.2467    0.0000 C   0  0
    4.7684  -16.6379    0.0000 C   0  0
    4.0883  -16.2467    0.0000 N   0  0
    3.4156  -16.6379    0.0000 C   0  0
    2.7389  -16.2467    0.0000 C   0  0
    3.4156  -17.4238    0.0000 O   0  0
    2.0587  -16.6379    0.0000 C   0  0
    1.3862  -16.2467    0.0000 N   0  0
    0.7060  -16.6379    0.0000 C   0  0
    0.0335  -16.2467    0.0000 C   0  0
    0.7060  -17.4238    0.0000 O   0  0
   -0.6467  -16.6379    0.0000 C   0  0
    0.0335  -15.4719    0.0000 O   0  0
   -1.3268  -16.2467    0.0000 C   0  0
   -0.6536  -17.3361    0.0000 C   0  0
   -0.6612  -15.8333    0.0000 C   0  0
   -1.9960  -16.6379    0.0000 O   0  0
   -2.8074  -16.6525    0.0000 P   0  0
   -2.8151  -15.0620    0.0000 O   0  0
   -2.8185  -17.5773    0.0000 O   0  0
   -3.5975  -16.6414    0.0000 O   0  0
   -2.8151  -13.4092    0.0000 P   0  0
   -1.5681  -13.3905    0.0000 O   0  0
   -2.8074  -12.6156    0.0000 O   0  0
   -3.5975  -13.3905    0.0000 O   0  0
   -0.5009  -12.8901    0.0000 C   0  0
    0.2270  -13.1168    0.0000 C   0  0  2  0  0  0
    0.4793  -13.8626    0.0000 C   0  0  2  0  0  0
    0.8671  -12.6634    0.0000 O   0  0
    1.2763  -13.8626    0.0000 C   0  0  2  0  0  0
    0.0811  -14.4294    0.0000 O   0  0
    1.5141  -13.1279    0.0000 C   0  0  2  0  0  0
    1.7374  -14.4917    0.0000 O   0  0
   -0.7490  -14.4184    0.0000 P   0  0
    1.8397  -11.7710    0.0000 N   0  0
   -0.6867  -13.6725    0.0000 O   0  0
   -1.5094  -14.4405    0.0000 O   0  0
   -0.7525  -15.2085    0.0000 O   0  0
    0.4759  -11.7710    0.0000 C   0  0
    1.8397  -10.9850    0.0000 C   0  0
    0.4759  -10.9850    0.0000 C   0  0
   -0.2154  -12.1733    0.0000 N   0  0
    1.1518  -10.5828    0.0000 N   0  0
   -0.2154  -10.5939    0.0000 C   0  0
   -0.8879  -11.7710    0.0000 C   0  0
   -0.8879  -10.9850    0.0000 N   0  0
   -0.2154   -9.8178    0.0000 N   0  0
   11.4651  -16.6410    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 29 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 59 58  1  1
 59 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 64  1  0
 62 65  1  6
 63 66  1  0
 64 67  1  1
 66 68  1  0
 66 69  1  0
 66 70  2  0
 67 71  1  0
 67 72  1  0
 71 73  2  0
 71 74  1  0
 72 75  2  0
 73 76  1  0
 74 77  2  0
 76 78  2  0
 76 79  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
 62 64  1  0
 73 75  1  0
 77 78  1  0
  8 80  1  1
M  END
> <Source_Id>
C05450
HMDB06890

> <Synonyms>
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
 3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA
3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)C6C[C@H](O)C45C

> <MMDid>
3444

> <Molecular_Formula>
C48H80N7O21P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1215.43409

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    0.3414   -0.2586    0.0000 C   0  0
   -0.3724   -0.6586    0.0000 C   0  0
    0.3517    0.5690    0.0000 C   0  0
    1.1241   -0.5241    0.0000 C   0  0
   -1.0793   -0.2414    0.0000 C   0  0
   -0.3724   -1.4828    0.0000 C   0  0  1  0  0  0
    1.1414    0.8138    0.0000 C   0  0
   -0.3586    0.9862    0.0000 C   0  0
    0.3448    1.3931    0.0000 C   0  0
    1.6207    0.1414    0.0000 C   0  0
   -1.7966   -0.6517    0.0000 C   0  0
   -1.0724    0.5793    0.0000 C   0  0
   -1.0862   -1.8931    0.0000 C   0  0
    0.0345   -2.1931    0.0000 O   0  0
    1.1345    1.6448    0.0000 C   0  0
   -1.8000   -1.4759    0.0000 C   0  0
   -2.5103   -0.2414    0.0000 C   0  0
   -1.8035    0.1724    0.0000 C   0  0
    1.8448    2.0586    0.0000 C   0  0
    0.5448    2.2310    0.0000 C   0  0
   -2.5103   -1.8897    0.0000 C   0  0
   -3.2241   -0.6517    0.0000 C   0  0
    2.5586    1.6483    0.0000 C   0  0
   -3.2241   -1.4759    0.0000 C   0  0
    2.5552    0.8241    0.0000 C   0  0
   -3.8138   -2.0621    0.0000 O   0  0
    3.3793    0.8241    0.0000 C   0  0
    3.9621    1.4103    0.0000 C   0  0
    4.0931    0.4103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05451
C05451

> <Synonyms>
7alpha-Hydroxy-5beta-cholestan-3-one
7alpha-Hydroxy-5beta-cholestan-3-one

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7alpha-Hydroxy-5beta-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@H](O)CC4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
3445

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   18.8775  -13.2213    0.0000 C   0  0  1  0  0  0
   17.7033  -13.8989    0.0000 C   0  0  1  0  0  0
   18.8775  -11.8660    0.0000 C   0  0  1  0  0  0
   21.2259  -13.2213    0.0000 C   0  0
   16.5349  -13.2213    0.0000 C   0  0  1  0  0  0
   17.6974  -15.2542    0.0000 C   0  0  1  0  0  0
   20.0634  -11.1883    0.0000 C   0  0  2  0  0  0
   17.7033  -11.1883    0.0000 C   0  0
   18.8716  -10.6507    0.0000 C   0  0
   21.2259  -11.8660    0.0000 C   0  0
   15.3490  -13.8989    0.0000 C   0  0  2  0  0  0
   16.5349  -11.8660    0.0000 C   0  0
   16.5349  -15.9318    0.0000 C   0  0
   20.0634   -9.8330    0.0000 C   0  0  1  0  0  0
   15.3490  -15.2542    0.0000 C   0  0  2  0  0  0
   14.1807  -13.2213    0.0000 C   0  0
   15.3373  -12.5436    0.0000 C   0  0
   21.2610   -9.1437    0.0000 C   0  0
   19.4199   -8.5779    0.0000 C   0  0
   14.1807  -15.9318    0.0000 C   0  0
   13.0066  -13.8989    0.0000 C   0  0
   22.4586   -9.8388    0.0000 C   0  0
   13.0066  -15.2542    0.0000 C   0  0  1  0  0  0
   23.6561   -9.1437    0.0000 C   0  0
   11.8207  -15.9318    0.0000 O   0  0
   24.8595   -9.8388    0.0000 C   0  0
   26.0570   -9.1494    0.0000 C   0  0
   24.8537  -11.2234    0.0000 C   0  0
   18.9079  -15.9530    0.0000 O   0  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
  1  2  1  0
  6 29  1  6
  1  3  1  0
M  END
> <Source_Id>
C05452
HMDB06893
LMST04030109
C05452
M_xol7ah2_c
M_xol7ah2_m

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestane
 5beta-Cholestane-3alpha,7alpha-diol
3a,7a-Dihydroxy-5b-cholestane
LMST04030109
3alpha,7alpha-Dihydroxy-5beta-cholestane
3alpha,7alpha-Dihydroxy-5beta-cholestane
3alpha,7alpha-Dihydroxy-5beta-cholestane

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestane

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3446

> <Molecular_Formula>
C27H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.36543

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   -0.3448   -0.7138    0.0000 C   0  0
    0.3690   -0.3138    0.0000 C   0  0
   -1.0517   -0.2966    0.0000 C   0  0
   -0.3448   -1.5379    0.0000 C   0  0  1  0  0  0
    0.3793    0.5138    0.0000 C   0  0
    1.1517   -0.5793    0.0000 C   0  0
   -1.7690   -0.7069    0.0000 C   0  0
   -1.0448    0.5241    0.0000 C   0  0
   -1.0586   -1.9483    0.0000 C   0  0
    0.0621   -2.2483    0.0000 O   0  0
    1.1690    0.7586    0.0000 C   0  0
   -0.3310    0.9310    0.0000 C   0  0  2  0  0  0
    0.3724    1.3379    0.0000 C   0  0
    1.6483    0.0862    0.0000 C   0  0
   -1.7724   -1.5310    0.0000 C   0  0
   -2.4828   -0.2931    0.0000 C   0  0
   -1.7759    0.1172    0.0000 C   0  0
    1.1621    1.5897    0.0000 C   0  0
   -0.3345    1.7586    0.0000 O   0  0
   -2.4828   -1.9448    0.0000 C   0  0
   -3.1966   -0.7069    0.0000 C   0  0
    1.8724    2.0069    0.0000 C   0  0
    0.5724    2.1759    0.0000 C   0  0
   -3.1966   -1.5310    0.0000 C   0  0
    2.5862    1.5931    0.0000 C   0  0
   -4.2483   -2.2828    0.0000 O   0  0
    2.5828    0.7690    0.0000 C   0  0
    3.4069    0.7690    0.0000 C   0  0
    3.9897    1.3552    0.0000 C   0  0
    4.1207    0.3552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C05453

> <Synonyms>
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@H](O)CC4CC(=O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
3447

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    7.3829   -6.3167    0.0000 C   0  0  1  0  0  0
    6.6898   -6.7167    0.0000 C   0  0  1  0  0  0
    7.3829   -5.5167    0.0000 C   0  0  1  0  0  0
    8.7691   -6.3167    0.0000 C   0  0
    6.0001   -6.3167    0.0000 C   0  0  1  0  0  0
    6.6863   -7.5167    0.0000 C   0  0  1  0  0  0
    8.0829   -5.1167    0.0000 C   0  0  2  0  0  0
    6.6898   -5.1167    0.0000 C   0  0  2  0  0  0
    7.3794   -4.7167    0.0000 C   0  0
    8.7691   -5.5167    0.0000 C   0  0
    5.3001   -6.7167    0.0000 C   0  0  2  0  0  0
    6.0001   -5.5167    0.0000 C   0  0
    6.0001   -7.9167    0.0000 C   0  0
    8.0829   -4.3167    0.0000 C   0  0  1  0  0  0
    5.3001   -7.5167    0.0000 C   0  0  2  0  0  0
    4.6105   -6.3167    0.0000 C   0  0
    5.2932   -5.9167    0.0000 C   0  0
    8.7898   -3.9098    0.0000 C   0  0
    7.3725   -3.9064    0.0000 C   0  0
    4.6105   -7.9167    0.0000 C   0  0
    3.9174   -6.7167    0.0000 C   0  0
    9.4967   -4.3201    0.0000 C   0  0
    3.9174   -7.5167    0.0000 C   0  0  1  0  0  0
   10.2036   -3.9098    0.0000 C   0  0
    3.2174   -7.9167    0.0000 O   0  0
   10.9139   -4.3201    0.0000 C   0  0
   11.6208   -3.9132    0.0000 C   0  0
   10.9105   -5.1374    0.0000 C   0  0
    7.4008   -7.9292    0.0000 O   0  0
    6.6833   -4.2917    0.0000 O   0  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
  1  2  1  0
  6 29  1  6
  1  3  1  0
  8 30  1  6
M  END
> <Source_Id>
C05454
HMDB01457
LMST04030035
C05454
M_xoltriol_c
M_xoltriol_m

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane
 5beta-Cholestane-3alpha,7alpha,12alpha-triol
 3alpha,7alpha,12alpha-Trihydroxycoprostane
5-b-Cholestane-3a ,7a ,12a-triol
LMST04030035
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
3448

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.8581  -16.5898    0.0000 C   0  0
   21.6675  -17.2629    0.0000 C   0  0
   22.8697  -15.2094    0.0000 C   0  0
   24.1639  -17.0327    0.0000 C   0  0
   20.4827  -16.5668    0.0000 C   0  0
   21.6675  -18.6318    0.0000 C   0  0  1  0  0  0
   24.1926  -14.8011    0.0000 C   0  0
   21.6905  -14.5192    0.0000 C   0  0
   22.8640  -13.8348    0.0000 C   0  0
   24.9864  -15.9285    0.0000 C   0  0
   19.2863  -17.2455    0.0000 C   0  0
   20.4942  -15.1922    0.0000 C   0  0
   20.4712  -19.3162    0.0000 C   0  0
   22.3406  -19.8224    0.0000 O   0  0
   24.1754  -13.4206    0.0000 C   0  0
   19.2806  -18.6260    0.0000 C   0  0
   18.1015  -16.5611    0.0000 C   0  0
   19.2748  -15.8709    0.0000 C   0  0
   23.1976  -12.4372    0.0000 C   0  0
   18.1015  -19.3105    0.0000 C   0  0
   16.9052  -17.2455    0.0000 C   0  0
   16.9052  -18.6260    0.0000 C   0  0
   15.1566  -19.8742    0.0000 O   0  0
   25.3624  -12.7400    0.0000 C   0  0
   26.5749  -13.4400    0.0000 C   0  0
   27.7873  -12.7400    0.0000 C   0  0
   28.9997  -13.4400    0.0000 C   0  0
   30.2122  -12.7400    0.0000 C   0  0
   29.9897  -14.4299    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 20 22  1  0
 22 23  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 21 22  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C05455
M_xol7aone_c
M_xol7aone_r

> <Synonyms>
7alpha-Hydroxycholest-4-en-3-one
7alpha-Hydroxycholest-4-en-3-one
7alpha-Hydroxycholest-4-en-3-one

> <Source>
KEGG_Compound
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7alpha-Hydroxycholest-4-en-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@H](O)CC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
3449

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   -0.3448   -0.7138    0.0000 C   0  0
    0.3690   -0.3138    0.0000 C   0  0
   -1.0517   -0.2966    0.0000 C   0  0
   -0.3448   -1.5379    0.0000 C   0  0  1  0  0  0
    0.3793    0.5138    0.0000 C   0  0
    1.1517   -0.5793    0.0000 C   0  0
   -1.7690   -0.7069    0.0000 C   0  0
   -1.0448    0.5241    0.0000 C   0  0
   -1.0586   -1.9483    0.0000 C   0  0
    0.0621   -2.2483    0.0000 O   0  0
    1.1690    0.7586    0.0000 C   0  0
   -0.3310    0.9310    0.0000 C   0  0  2  0  0  0
    0.3724    1.3379    0.0000 C   0  0
    1.6483    0.0862    0.0000 C   0  0
   -1.7724   -1.5310    0.0000 C   0  0
   -2.4828   -0.2931    0.0000 C   0  0
   -1.7759    0.1172    0.0000 C   0  0
    1.1621    1.5897    0.0000 C   0  0
   -0.3345    1.7586    0.0000 O   0  0
   -2.4828   -1.9448    0.0000 C   0  0
   -3.1966   -0.7069    0.0000 C   0  0
    1.8724    2.0069    0.0000 C   0  0
    0.5724    2.1759    0.0000 C   0  0
   -3.1966   -1.5310    0.0000 C   0  0
    2.5862    1.5931    0.0000 C   0  0
   -4.2483   -2.2828    0.0000 O   0  0
    2.5828    0.7690    0.0000 C   0  0
    3.4069    0.7690    0.0000 C   0  0
    3.9897    1.3552    0.0000 C   0  0
    4.1207    0.3552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  2  0
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C05457

> <Synonyms>
7alpha,12alpha-Dihydroxycholest-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha,12alpha-Dihydroxycholest-4-en-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@H](O)CC4=CC(=O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
3450

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   -0.3448   -0.7138    0.0000 C   0  0
    0.3690   -0.3138    0.0000 C   0  0
   -1.0517   -0.2966    0.0000 C   0  0
   -0.3448   -1.5379    0.0000 C   0  0  1  0  0  0
    0.3793    0.5138    0.0000 C   0  0
    1.1517   -0.5793    0.0000 C   0  0
   -1.7690   -0.7069    0.0000 C   0  0
   -1.0448    0.5241    0.0000 C   0  0
   -1.0586   -1.9483    0.0000 C   0  0
    0.0621   -2.2483    0.0000 O   0  0
    1.1690    0.7586    0.0000 C   0  0
   -0.3310    0.9310    0.0000 C   0  0  2  0  0  0
    0.3724    1.3379    0.0000 C   0  0
    1.6483    0.0862    0.0000 C   0  0
   -1.7724   -1.5310    0.0000 C   0  0  1  0  0  0
   -2.4828   -0.2931    0.0000 C   0  0
   -1.7759    0.1172    0.0000 C   0  0
    1.1621    1.5897    0.0000 C   0  0
   -0.3345    1.7586    0.0000 O   0  0
   -2.4828   -1.9448    0.0000 C   0  0
   -3.1966   -0.7069    0.0000 C   0  0
    1.8724    2.0069    0.0000 C   0  0
    0.5724    2.1759    0.0000 C   0  0
   -3.1966   -1.5310    0.0000 C   0  0
    2.5862    1.5931    0.0000 C   0  0
   -4.2483   -2.2828    0.0000 O   0  0
    2.5828    0.7690    0.0000 C   0  0
    3.4069    0.7690    0.0000 C   0  0
    3.9897    1.3552    0.0000 C   0  0
    4.1207    0.3552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C05458

> <Synonyms>
7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
3451

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 79 85  0  0  0  0            999 V2000
   10.1237  -15.5130    0.0000 C   0  0
   10.7818  -15.8932    0.0000 C   0  0
   10.1314  -14.7452    0.0000 C   0  0
    8.7889  -15.5165    0.0000 C   0  0
   11.4474  -15.5241    0.0000 C   0  0
   10.7783  -16.6578    0.0000 C   0  0  1  0  0  0
    9.4615  -14.3684    0.0000 C   0  0
   10.7928  -14.3684    0.0000 C   0  0  2  0  0  0
   10.1168  -13.9592    0.0000 C   0  0
    8.7966  -14.7452    0.0000 C   0  0
   12.0978  -15.9078    0.0000 C   0  0
   11.4509  -14.7561    0.0000 C   0  0
   11.4288  -17.0414    0.0000 C   0  0
   10.1168  -17.0268    0.0000 O   0  0
    9.4691  -13.5970    0.0000 C   0  0
   12.0868  -16.6689    0.0000 C   0  0  2  0  0  0
   12.7669  -15.5387    0.0000 C   0  0
   12.0944  -15.1363    0.0000 C   0  0
    8.8000  -13.2210    0.0000 C   0  0
   10.1348  -13.2134    0.0000 C   0  0
   12.7414  -17.0559    0.0000 C   0  0
   13.4181  -15.9299    0.0000 C   0  0
    8.1309  -13.6046    0.0000 C   0  0
   13.4070  -16.6867    0.0000 C   0  0  1  0  0  0
    7.4583  -13.2210    0.0000 C   0  0
   14.0616  -17.0780    0.0000 O   0  0
    6.7969  -13.6046    0.0000 C   0  0
    6.1202  -13.2210    0.0000 C   0  0
    6.7969  -14.3794    0.0000 C   0  0
    5.4544  -13.6046    0.0000 S   0  0
    6.1167  -12.4419    0.0000 O   0  0
    4.7742  -13.2134    0.0000 C   0  0
    4.1017  -13.6046    0.0000 C   0  0
    3.4216  -13.2134    0.0000 N   0  0
    2.7490  -13.6046    0.0000 C   0  0
    2.0723  -13.2134    0.0000 C   0  0
    2.7490  -14.3905    0.0000 O   0  0
    1.3921  -13.6046    0.0000 C   0  0
    0.7195  -13.2134    0.0000 N   0  0
    0.0393  -13.6046    0.0000 C   0  0
   -0.6332  -13.2134    0.0000 C   0  0
    0.0393  -14.3905    0.0000 O   0  0
   -1.3134  -13.6046    0.0000 C   0  0
   -0.6332  -12.4385    0.0000 O   0  0
   -1.9935  -13.2134    0.0000 C   0  0
   -1.3203  -14.3027    0.0000 C   0  0
   -1.3279  -12.8000    0.0000 C   0  0
   -2.6626  -13.6046    0.0000 O   0  0
   -3.4741  -13.6191    0.0000 P   0  0
   -3.4818  -12.0286    0.0000 O   0  0
   -3.4852  -14.5440    0.0000 O   0  0
   -4.2642  -13.6081    0.0000 O   0  0
   -3.4818  -10.3759    0.0000 P   0  0
   -2.2348  -10.3572    0.0000 O   0  0
   -3.4741   -9.5823    0.0000 O   0  0
   -4.2642  -10.3572    0.0000 O   0  0
   -1.1676   -9.8568    0.0000 C   0  0
   -0.4397  -10.0835    0.0000 C   0  0  2  0  0  0
   -0.1874  -10.8293    0.0000 C   0  0  2  0  0  0
    0.2004   -9.6301    0.0000 O   0  0
    0.6096  -10.8293    0.0000 C   0  0  2  0  0  0
   -0.5855  -11.3961    0.0000 O   0  0
    0.8474  -10.0945    0.0000 C   0  0  2  0  0  0
    1.0707  -11.4583    0.0000 O   0  0
   -1.4156  -11.3850    0.0000 P   0  0
    1.1730   -8.7376    0.0000 N   0  0
   -1.3534  -10.6392    0.0000 O   0  0
   -2.1760  -11.4072    0.0000 O   0  0
   -1.4191  -12.1751    0.0000 O   0  0
   -0.1908   -8.7376    0.0000 C   0  0
    1.1730   -7.9517    0.0000 C   0  0
   -0.1908   -7.9517    0.0000 C   0  0
   -0.8820   -9.1400    0.0000 N   0  0
    0.4852   -7.5495    0.0000 N   0  0
   -0.8820   -7.5605    0.0000 C   0  0
   -1.5546   -8.7376    0.0000 C   0  0
   -1.5546   -7.9517    0.0000 N   0  0
   -0.8820   -6.7845    0.0000 N   0  0
   10.7776  -13.4035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  1  0
 43 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  1  0
 58 57  1  1
 58 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 63  1  0
 61 64  1  6
 62 65  1  0
 63 66  1  1
 65 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 66 71  1  0
 70 72  2  0
 70 73  1  0
 71 74  2  0
 72 75  1  0
 73 76  2  0
 75 77  2  0
 75 78  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
 61 63  1  0
 72 74  1  0
 76 77  1  0
  8 79  1  1
M  END
> <Source_Id>
C05460
HMDB06889

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA
3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA

> <Canonical_Smiles>
CC(CC\C=C(/C)\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)C6C[C@H](O)C45C

> <MMDid>
3452

> <Molecular_Formula>
C48H78N7O20P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.423525

$$$$

  SciTegic01210910582D

 75 81  0  0  0  0            999 V2000
    4.1034   -1.9897    0.0000 C   0  0
    4.5862   -2.2690    0.0000 C   0  0
    4.1069   -1.4345    0.0000 C   0  0  1  0  0  0
    3.1379   -1.9897    0.0000 C   0  0
    5.0655   -1.9931    0.0000 C   0  0
    4.5793   -2.8207    0.0000 C   0  0  1  0  0  0
    3.6241   -1.1517    0.0000 C   0  0
    4.5897   -1.1586    0.0000 C   0  0
    4.1034   -0.8690    0.0000 C   0  0
    3.1414   -1.4345    0.0000 C   0  0
    5.5448   -2.2793    0.0000 C   0  0  2  0  0  0
    5.0690   -1.4414    0.0000 C   0  0
    5.0552   -3.1034    0.0000 C   0  0
    4.0966   -3.0931    0.0000 O   0  0
    3.6241   -0.5966    0.0000 C   0  0
    5.5379   -2.8276    0.0000 C   0  0  2  0  0  0
    6.0241   -2.0035    0.0000 C   0  0
    5.5379   -1.7172    0.0000 C   0  0
    3.1414   -0.3172    0.0000 C   0  0
    4.1103   -0.3172    0.0000 C   0  0
    6.0103   -3.1069    0.0000 C   0  0
    6.4965   -2.2862    0.0000 C   0  0
    2.6552   -0.5966    0.0000 C   0  0
    6.4931   -2.8379    0.0000 C   0  0  1  0  0  0
    2.1690   -0.3172    0.0000 C   0  0
    6.9690   -3.1207    0.0000 O   0  0
    1.6897   -0.5966    0.0000 S   0  0
    2.1690    0.2414    0.0000 O   0  0
    1.2034   -0.3172    0.0000 C   0  0
    0.7138   -0.5966    0.0000 C   0  0
    0.2241   -0.3172    0.0000 N   0  0
   -0.2586   -0.5966    0.0000 C   0  0
   -0.7448   -0.3172    0.0000 C   0  0
   -0.2586   -1.1621    0.0000 O   0  0
   -1.2345   -0.5966    0.0000 C   0  0
   -1.7207   -0.3172    0.0000 N   0  0
   -2.2069   -0.5966    0.0000 C   0  0
   -2.6966   -0.3172    0.0000 C   0  0
   -2.2069   -1.1621    0.0000 O   0  0
   -3.1828   -0.5966    0.0000 C   0  0
   -2.6966    0.2483    0.0000 O   0  0
   -3.6724   -0.3172    0.0000 C   0  0
   -3.1931   -1.1000    0.0000 C   0  0
   -3.1966   -0.0172    0.0000 C   0  0
   -4.1552   -0.5966    0.0000 O   0  0
   -4.7448   -0.6103    0.0000 P   0  0
   -4.7448    0.5379    0.0000 O   0  0
   -4.7517   -1.2759    0.0000 O   0  0
   -5.3069   -0.6000    0.0000 O   0  0
   -4.7448    1.7276    0.0000 P   0  0
   -3.8483    1.7379    0.0000 O   0  0
   -4.7414    2.2966    0.0000 O   0  0
   -5.3069    1.7379    0.0000 O   0  0
   -3.0759    2.1034    0.0000 C   0  0
   -2.5517    1.9379    0.0000 C   0  0  2  0  0  0
   -2.3724    1.4000    0.0000 C   0  0  2  0  0  0
   -2.0931    2.2690    0.0000 O   0  0
   -1.7966    1.4000    0.0000 C   0  0  2  0  0  0
   -2.6586    0.9966    0.0000 O   0  0
   -1.6276    1.9310    0.0000 C   0  0  2  0  0  0
   -1.4655    0.9483    0.0000 O   0  0
   -3.2552    1.0035    0.0000 P   0  0
   -1.3966    2.9069    0.0000 N   0  0
   -3.2172    1.5379    0.0000 O   0  0
   -3.8103    0.9897    0.0000 O   0  0
   -3.2621    0.4345    0.0000 O   0  0
   -2.3793    2.9069    0.0000 C   0  0
   -1.3931    3.4759    0.0000 C   0  0
   -2.3793    3.4759    0.0000 C   0  0
   -2.8724    2.6207    0.0000 N   0  0
   -1.8828    3.7621    0.0000 N   0  0
   -2.8724    3.7552    0.0000 C   0  0
   -3.3586    2.9069    0.0000 C   0  0
   -3.3586    3.4759    0.0000 N   0  0
   -2.8724    4.3207    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 15 20  1  0
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 38 40  1  0
 38 41  1  0
 40 42  1  0
 40 43  1  0
 40 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 51 54  1  0
 55 54  1  1
 55 56  1  0
 55 57  1  0
 56 58  1  0
 56 59  1  6
 57 60  1  0
 58 61  1  6
 59 62  1  0
 60 63  1  1
 62 64  1  0
 62 65  1  0
 62 66  2  0
 63 67  1  0
 63 68  1  0
 67 69  2  0
 67 70  1  0
 68 71  2  0
 69 72  1  0
 70 73  2  0
 72 74  2  0
 72 75  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
 58 60  1  0
 69 71  1  0
 73 74  1  0
M  END
> <Source_Id>
C05461
HMDB06897

> <Synonyms>
Chenodeoxyglycocholoyl-CoA
Chenodeoxyglycocholoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chenodeoxyglycocholoyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
3453

> <Molecular_Formula>
C45H74N7O19P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.39731

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.2138   -0.6345    0.0000 C   0  0
   -0.9172   -1.0448    0.0000 C   0  0
   -0.2138    0.1759    0.0000 C   0  0  1  0  0  0
    1.1793   -0.6310    0.0000 C   0  0
   -1.6207   -0.6345    0.0000 C   0  0
   -0.9138   -1.8586    0.0000 C   0  0  1  0  0  0
    0.4862    0.5897    0.0000 C   0  0
   -0.9172    0.5862    0.0000 C   0  0
   -0.2207    0.9897    0.0000 C   0  0
    1.1862    0.1793    0.0000 C   0  0
   -2.3241   -1.0483    0.0000 C   0  0  2  0  0  0
   -1.6207    0.1759    0.0000 C   0  0
   -1.6172   -2.2655    0.0000 C   0  0
   -0.2069   -2.2621    0.0000 O   0  0
    0.4793    1.4000    0.0000 C   0  0
   -2.3241   -1.8586    0.0000 C   0  0  2  0  0  0
   -3.0276   -0.6379    0.0000 C   0  0
   -2.3310   -0.2276    0.0000 C   0  0
    1.1793    1.8069    0.0000 C   0  0
   -0.2241    1.8035    0.0000 C   0  0
   -3.0276   -2.2621    0.0000 C   0  0
   -3.7345   -1.0448    0.0000 C   0  0
    1.8862    1.4000    0.0000 C   0  0
   -3.7345   -1.8586    0.0000 C   0  0  1  0  0  0
    2.5862    1.8069    0.0000 C   0  0
   -4.4345   -2.2621    0.0000 O   0  0
    3.2897    1.4000    0.0000 N   0  0
    2.5862    2.6172    0.0000 O   0  0
    3.9897    1.8069    0.0000 C   0  0
    4.6931    1.4000    0.0000 C   0  0
    5.3931    1.8069    0.0000 O   0  0
    4.6931    0.5897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  0
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05462
LMST05030003

> <Synonyms>
Chenodeoxyglycocholate
LMST05030003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chenodeoxyglycocholate

> <Canonical_Smiles>
CC(CCC(=O)NCC(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
3454

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   -0.5862   -0.8207    0.0000 C   0  0
   -1.2862   -1.2241    0.0000 C   0  0
   -0.5759   -0.0103    0.0000 C   0  0  1  0  0  0
    0.8138   -0.8379    0.0000 C   0  0
   -1.9862   -0.8103    0.0000 C   0  0
   -1.2862   -2.0345    0.0000 C   0  0
    0.1310    0.3828    0.0000 C   0  0
   -1.2724    0.3966    0.0000 C   0  0  2  0  0  0
   -0.5793    0.8000    0.0000 C   0  0
    0.8241   -0.0276    0.0000 C   0  0
   -2.6897   -1.2172    0.0000 C   0  0  2  0  0  0
   -1.9793    0.0000    0.0000 C   0  0
   -1.9931   -2.4345    0.0000 C   0  0
    0.1414    1.1931    0.0000 C   0  0
   -1.2759    1.2138    0.0000 O   0  0
   -2.6931   -2.0276    0.0000 C   0  0
   -3.3931   -0.8069    0.0000 C   0  0
   -2.6966   -0.4034    0.0000 C   0  0
    0.8483    1.5931    0.0000 C   0  0
   -0.5586    1.6103    0.0000 C   0  0
   -3.3931   -2.4310    0.0000 C   0  0
   -4.0966   -1.2172    0.0000 C   0  0
    1.5483    1.1793    0.0000 C   0  0
   -4.0966   -2.0276    0.0000 C   0  0  1  0  0  0
    2.2517    1.5759    0.0000 C   0  0
   -4.8000   -2.4276    0.0000 O   0  0
    2.9483    1.1586    0.0000 N   0  0
    2.2483    2.3897    0.0000 O   0  0
    3.6586    1.5552    0.0000 C   0  0
    4.3517    1.1414    0.0000 C   0  0
    5.1655    1.1414    0.0000 S   0  0
    5.9793    1.1414    0.0000 O   0  0
    5.1621    1.9552    0.0000 O   0  0
    5.1621    0.3310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 14 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05463
LMST05040004

> <Synonyms>
Taurodeoxycholate
LMST05040004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taurodeoxycholate

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
3455

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.2000   -0.7483    0.0000 C   0  0
   -0.9034   -1.1517    0.0000 C   0  0
   -0.1897    0.0621    0.0000 C   0  0  1  0  0  0
    1.1966   -0.7655    0.0000 C   0  0
   -1.6000   -0.7379    0.0000 C   0  0
   -0.9034   -1.9621    0.0000 C   0  0
    0.5138    0.4552    0.0000 C   0  0
   -0.8897    0.4690    0.0000 C   0  0  2  0  0  0
   -0.1966    0.8724    0.0000 C   0  0
    1.2069    0.0448    0.0000 C   0  0
   -2.3069   -1.1448    0.0000 C   0  0  2  0  0  0
   -1.5931    0.0724    0.0000 C   0  0
   -1.6069   -2.3621    0.0000 C   0  0
    0.5103    1.2690    0.0000 C   0  0
   -0.8966    1.2862    0.0000 O   0  0
   -2.3103   -1.9552    0.0000 C   0  0
   -3.0069   -0.7345    0.0000 C   0  0
   -2.3172   -0.3310    0.0000 C   0  0
    1.2103    1.6828    0.0000 C   0  0
   -0.1966    1.6759    0.0000 C   0  0
   -3.0069   -2.3586    0.0000 C   0  0
   -3.7172   -1.1448    0.0000 C   0  0
    1.9138    1.2724    0.0000 C   0  0
   -3.7172   -1.9552    0.0000 C   0  0  1  0  0  0
    2.6138    1.6828    0.0000 C   0  0
   -4.4207   -2.3552    0.0000 O   0  0
    3.3172    1.2724    0.0000 N   0  0
    2.6138    2.4931    0.0000 O   0  0
    4.0172    1.6828    0.0000 C   0  0
    4.7207    1.2724    0.0000 C   0  0
    5.4207    1.6828    0.0000 O   0  0
    4.7207    0.4621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 14 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05464

> <Synonyms>
Glycodeoxycholate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycodeoxycholate

> <Canonical_Smiles>
CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
3456

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   26.6699  -20.9200    0.0000 C   0  0  1  0  0  0
   25.4794  -21.6027    0.0000 C   0  0  1  0  0  0
   26.6816  -19.5542    0.0000 C   0  0  1  0  0  0
   29.0338  -20.9491    0.0000 C   0  0
   24.3003  -20.9083    0.0000 C   0  0  1  0  0  0
   25.4794  -22.9745    0.0000 C   0  0  1  0  0  0
   27.8781  -18.8830    0.0000 C   0  0  2  0  0  0
   25.5026  -18.8598    0.0000 C   0  0
   26.6699  -18.1768    0.0000 C   0  0
   29.0512  -19.5833    0.0000 C   0  0
   23.0980  -21.5913    0.0000 C   0  0  2  0  0  0
   24.2420  -19.5369    0.0000 C   0  0
   24.2886  -23.6573    0.0000 C   0  0
   26.6642  -23.6632    0.0000 O   0  0
   27.8955  -17.5057    0.0000 C   0  0  1  0  0  0
   23.0920  -22.9685    0.0000 C   0  0  2  0  0  0
   21.9189  -20.9025    0.0000 C   0  0
   23.0864  -20.2139    0.0000 C   0  0
   29.0920  -16.8344    0.0000 C   0  0
   26.7050  -16.8053    0.0000 C   0  0
   21.9189  -23.6516    0.0000 C   0  0
   20.7167  -21.5913    0.0000 C   0  0
   30.2768  -17.5289    0.0000 C   0  0
   20.7167  -22.9685    0.0000 C   0  0  1  0  0  0
   31.4676  -16.8635    0.0000 C   0  0
   19.7361  -23.9376    0.0000 O   0  0
   32.6525  -17.5639    0.0000 N   0  0
   31.4850  -15.4920    0.0000 O   0  0
   33.8430  -16.9044    0.0000 C   0  0
   35.0278  -17.5989    0.0000 C   0  0
   36.4053  -17.5989    0.0000 S   0  0
   37.7769  -17.5989    0.0000 O   0  0
   36.4635  -16.2274    0.0000 O   0  0
   36.4635  -18.9764    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
  7 10  1  1
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05465
HMDB00951
LMST05040005

> <Synonyms>
Taurochenodeoxycholate
 Chenodeoxycholoyltaurine
Taurochenodesoxycholic acid
LMST05040005

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Taurochenodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3457

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   24.7449  -21.0875    0.0000 C   0  0  1  0  0  0
   23.4790  -21.7702    0.0000 C   0  0  1  0  0  0
   24.6925  -19.7224    0.0000 C   0  0  1  0  0  0
   27.0435  -21.0468    0.0000 C   0  0
   22.3006  -21.0701    0.0000 C   0  0  1  0  0  0
   23.4790  -23.1411    0.0000 C   0  0  1  0  0  0
   25.8826  -19.0457    0.0000 C   0  0  2  0  0  0
   23.5023  -19.0223    0.0000 C   0  0
   24.6809  -18.3456    0.0000 C   0  0
   27.0494  -19.7517    0.0000 C   0  0
   21.1047  -21.7585    0.0000 C   0  0  2  0  0  0
   22.3123  -19.6991    0.0000 C   0  0
   22.2890  -23.8178    0.0000 C   0  0
   24.6749  -23.8295    0.0000 O   0  0
   25.8942  -17.6748    0.0000 C   0  0  1  0  0  0
   21.0988  -23.1294    0.0000 C   0  0  2  0  0  0
   19.9204  -21.0642    0.0000 C   0  0
   21.0930  -20.3817    0.0000 C   0  0
   27.0902  -17.0038    0.0000 C   0  0
   24.7159  -16.9747    0.0000 C   0  0
   19.9204  -23.8178    0.0000 C   0  0
   18.7245  -21.7585    0.0000 C   0  0
   28.2861  -17.6805    0.0000 C   0  0
   18.7245  -23.1294    0.0000 C   0  0  1  0  0  0
   29.4704  -16.9981    0.0000 C   0  0
   17.5402  -23.8178    0.0000 O   0  0
   30.6605  -17.6805    0.0000 N   0  0
   29.4704  -15.6213    0.0000 O   0  0
   31.8447  -16.9981    0.0000 C   0  0
   33.0349  -17.6805    0.0000 C   0  0
   34.2192  -16.9921    0.0000 O   0  0
   33.0349  -19.0574    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  1
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05466

> <Synonyms>
Glycochenodeoxycholate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycochenodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3458

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910582D

 80 86  0  0  0  0            999 V2000
    4.6966   -2.0793    0.0000 C   0  0
    4.2517   -1.8207    0.0000 C   0  0  1  0  0  0
    5.1414   -1.8241    0.0000 C   0  0  1  0  0  0
    4.6897   -2.5897    0.0000 C   0  0  1  0  0  0
    4.2552   -1.3069    0.0000 C   0  0
    3.3552   -1.8172    0.0000 C   0  0
    5.5862   -2.0897    0.0000 C   0  0
    5.1448   -1.3103    0.0000 C   0  0
    5.1310   -2.8517    0.0000 C   0  0
    4.3241   -2.9483    0.0000 O   0  0
    3.8103   -1.0483    0.0000 C   0  0
    4.7000   -1.0552    0.0000 C   0  0  2  0  0  0
    4.2517   -0.7897    0.0000 C   0  0
    3.3586   -1.3035    0.0000 C   0  0
    5.5793   -2.5966    0.0000 C   0  0  2  0  0  0
    6.0310   -1.8345    0.0000 C   0  0
    5.5828   -1.5724    0.0000 C   0  0
    3.8172   -0.5345    0.0000 C   0  0
    5.0621   -0.6862    0.0000 O   0  0
    6.0207   -2.8586    0.0000 C   0  0
    6.4690   -2.1000    0.0000 C   0  0
    3.3621   -0.2690    0.0000 C   0  0
    4.2655   -0.2690    0.0000 C   0  0
    6.4621   -2.6103    0.0000 C   0  0  1  0  0  0
    2.9103   -0.5345    0.0000 C   0  0
    6.8207   -2.9655    0.0000 O   0  0
    2.4586   -0.2690    0.0000 C   0  0
    2.0069   -0.5345    0.0000 C   0  0
    2.4586    0.2517    0.0000 O   0  0
    1.5552   -0.2655    0.0000 C   0  0
    2.0069   -1.0552    0.0000 C   0  0
    1.1000   -0.5276    0.0000 S   0  0
    1.5483    0.2310    0.0000 O   0  0
    0.6448   -0.2621    0.0000 C   0  0
    0.1862   -0.5276    0.0000 C   0  0
   -0.2724   -0.2621    0.0000 N   0  0
   -0.7276   -0.5276    0.0000 C   0  0
   -1.1793   -0.2621    0.0000 C   0  0
   -0.7276   -1.0552    0.0000 O   0  0
   -1.6379   -0.5276    0.0000 C   0  0
   -2.0931   -0.2655    0.0000 N   0  0
   -2.5517   -0.5276    0.0000 C   0  0
   -3.0035   -0.2655    0.0000 C   0  0
   -2.5517   -1.0552    0.0000 O   0  0
   -3.4655   -0.5276    0.0000 C   0  0
   -3.0035    0.2621    0.0000 O   0  0
   -3.9172   -0.2655    0.0000 C   0  0
   -3.4690   -1.0000    0.0000 C   0  0
   -3.4724    0.0172    0.0000 C   0  0
   -4.3724   -0.5276    0.0000 O   0  0
   -4.9207   -0.5379    0.0000 P   0  0
   -4.9207    0.5345    0.0000 O   0  0
   -4.9276   -1.1621    0.0000 O   0  0
   -5.4483   -0.5345    0.0000 O   0  0
   -4.9207    1.6483    0.0000 P   0  0
   -4.0828    1.6586    0.0000 O   0  0
   -4.9207    2.1793    0.0000 O   0  0
   -5.4552    1.6552    0.0000 O   0  0
   -3.3621    2.0000    0.0000 C   0  0
   -2.8690    1.8414    0.0000 C   0  0  2  0  0  0
   -2.7034    1.3414    0.0000 C   0  0  2  0  0  0
   -2.4448    2.1517    0.0000 O   0  0
   -2.1655    1.3414    0.0000 C   0  0  2  0  0  0
   -2.9724    0.9655    0.0000 O   0  0
   -2.0035    1.8379    0.0000 C   0  0  2  0  0  0
   -1.8586    0.9172    0.0000 O   0  0
   -3.5345    0.9690    0.0000 P   0  0
   -1.7862    2.7483    0.0000 N   0  0
   -3.4897    1.4724    0.0000 O   0  0
   -4.0517    0.9552    0.0000 O   0  0
   -3.5379    0.4345    0.0000 O   0  0
   -2.7069    2.7483    0.0000 C   0  0
   -1.7862    3.2828    0.0000 C   0  0
   -2.7069    3.2828    0.0000 C   0  0
   -3.1690    2.4862    0.0000 N   0  0
   -2.2448    3.5552    0.0000 N   0  0
   -3.1690    3.5483    0.0000 C   0  0
   -3.6276    2.7483    0.0000 C   0  0
   -3.6276    3.2828    0.0000 N   0  0
   -3.1724    4.0724    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  1
 15 20  1  1
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 30 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 43 45  1  0
 43 46  1  0
 45 47  1  0
 45 48  1  0
 45 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  2  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  2  0
 56 59  1  0
 60 59  1  1
 60 61  1  0
 60 62  1  0
 61 63  1  0
 61 64  1  6
 62 65  1  0
 63 66  1  6
 64 67  1  0
 65 68  1  1
 67 69  1  0
 67 70  1  0
 67 71  2  0
 68 72  1  0
 68 73  1  0
 72 74  2  0
 72 75  1  0
 73 76  2  0
 74 77  1  0
 75 78  2  0
 77 79  2  0
 77 80  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
 63 65  1  0
 74 76  1  0
 78 79  1  0
M  END
> <Source_Id>
C05467
HMDB06891

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CC[C@H]5C6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](O)C45C

> <MMDid>
3459

> <Molecular_Formula>
C48H78N7O21P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1213.41844

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   -1.2897   -0.8379    0.0000 C   0  0
   -0.5759   -0.4379    0.0000 C   0  0
   -1.9966   -0.4207    0.0000 C   0  0
   -1.2897   -1.6621    0.0000 C   0  0  1  0  0  0
   -0.5655    0.3897    0.0000 C   0  0
    0.2103   -0.7034    0.0000 C   0  0
   -2.7138   -0.8310    0.0000 C   0  0
   -1.9897    0.4000    0.0000 C   0  0
   -2.0035   -2.0724    0.0000 C   0  0
   -0.8828   -2.3724    0.0000 O   0  0
    0.2241    0.6379    0.0000 C   0  0
   -1.2759    0.8069    0.0000 C   0  0  2  0  0  0
   -0.5724    1.2138    0.0000 C   0  0
    0.7034   -0.0379    0.0000 C   0  0
   -2.7172   -1.6552    0.0000 C   0  0
   -3.4241   -0.4172    0.0000 C   0  0
   -2.7207   -0.0069    0.0000 C   0  0
    0.2172    1.4655    0.0000 C   0  0
   -1.2793    1.6345    0.0000 O   0  0
   -3.4241   -2.0690    0.0000 C   0  0
   -4.1414   -0.8310    0.0000 C   0  0
    0.9276    1.8828    0.0000 C   0  0
   -0.3724    2.0517    0.0000 C   0  0
   -4.1414   -1.6552    0.0000 C   0  0  1  0  0  0
    1.6414    1.4690    0.0000 C   0  0
   -5.1931   -2.4069    0.0000 O   0  0
    1.6379    0.6448    0.0000 C   0  0
    2.4621    0.6448    0.0000 C   0  0
    3.1759    1.0621    0.0000 C   0  0
    3.1759    0.2310    0.0000 C   0  0
    3.9724    0.8897    0.0000 O   0  0
    3.1724   -0.5897    0.0000 O   0  0
    5.0586    0.8931    0.0000 S   0  0
    5.0552    1.7207    0.0000 O   0  0
    5.8828    0.8931    0.0000 O   0  0
    5.0552    0.0690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C05468
LMST05020004

> <Synonyms>
5beta-Cyprinolsulfate
LMST05020004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5beta-Cyprinolsulfate

> <Canonical_Smiles>
CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
3460

> <Molecular_Formula>
C27H48O8S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.306991

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.8069   -0.6138    0.0000 C   0  0  1  0  0  0
    0.4897   -1.3897    0.0000 C   0  0  1  0  0  0
    1.7931    0.9345    0.0000 C   0  0  1  0  0  0
    3.2621   -1.0793    0.0000 C   0  0
   -0.8310   -0.6310    0.0000 C   0  0  1  0  0  0
    0.4897   -2.9276    0.0000 C   0  0
    3.2483    1.3931    0.0000 C   0  0  2  0  0  0
    0.4897    1.6586    0.0000 C   0  0
    1.3586    2.3828    0.0000 C   0  0
    4.1310    0.1793    0.0000 C   0  0
   -2.1448   -1.4034    0.0000 C   0  0  2  0  0  0
   -0.8310    0.9000    0.0000 C   0  0
   -0.8310   -3.6862    0.0000 C   0  0
    2.9138    2.8897    0.0000 C   0  0
    4.4931    2.3034    0.0000 O   0  0
   -2.1310   -2.9586    0.0000 C   0  0  2  0  0  0
   -3.4724   -0.6483    0.0000 C   0  0
   -2.1448    0.1207    0.0000 C   0  0
   -2.1448    1.6897    0.0000 O   0  0
    4.0379    3.9310    0.0000 C   0  0
    1.4621    3.3621    0.0000 O   0  0
   -3.4517   -3.7207    0.0000 C   0  0
   -4.7897   -1.4276    0.0000 C   0  0
    3.7034    5.4035    0.0000 O   0  0
   -4.7759   -2.9448    0.0000 C   0  0
   -6.1276   -3.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  2  0
 14 20  1  0
 14 21  2  0
 16 22  1  6
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C05469
HMDB06758
LMST02030095

> <Synonyms>
17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione
 5beta-Pregnane-17alpha,21-diol-3,11,20-trione
 4,5beta-Dihydrocortisone
 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione
LMST02030095

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
3461

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.8069   -0.6138    0.0000 C   0  0
    0.4897   -1.3897    0.0000 C   0  0
    1.7931    0.9345    0.0000 C   0  0
    3.2621   -1.0793    0.0000 C   0  0
   -0.8310   -0.6310    0.0000 C   0  0
    0.4897   -2.9276    0.0000 C   0  0
    3.2483    1.3931    0.0000 C   0  0  2  0  0  0
    0.4897    1.6586    0.0000 C   0  0
    1.3586    2.3828    0.0000 C   0  0
    4.1310    0.1793    0.0000 C   0  0
   -2.1448   -1.4034    0.0000 C   0  0
   -0.8310    0.9000    0.0000 C   0  0
   -0.8310   -3.6862    0.0000 C   0  0
    2.9138    2.8897    0.0000 C   0  0
    4.4931    2.3034    0.0000 O   0  0
   -2.1310   -2.9586    0.0000 C   0  0
   -3.4724   -0.6483    0.0000 C   0  0
   -2.1448    0.1207    0.0000 C   0  0
   -2.1448    1.6897    0.0000 O   0  0
    4.0379    3.9310    0.0000 C   0  0
    1.4621    3.3621    0.0000 O   0  0
   -3.4517   -3.7207    0.0000 C   0  0
   -4.7897   -1.4276    0.0000 C   0  0
    3.7034    5.4035    0.0000 O   0  0
   -4.7759   -2.9448    0.0000 C   0  0  1  0  0  0
   -6.1276   -3.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  2  0
 14 20  1  0
 14 21  2  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  6
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C05470
LMST02030098

> <Synonyms>
Urocortisone
LMST02030098

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Urocortisone

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CC[C@](O)(C(=O)CO)C4(C)CC(=O)C23

> <MMDid>
3462

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.5103   -0.4172    0.0000 C   0  0  1  0  0  0
    0.1931   -1.1586    0.0000 C   0  0  1  0  0  0
    1.5241    1.0655    0.0000 C   0  0  1  0  0  0
    2.9207   -0.8655    0.0000 C   0  0
   -1.1000   -0.4172    0.0000 C   0  0  1  0  0  0
    0.1931   -2.6655    0.0000 C   0  0
    2.9414    1.5138    0.0000 C   0  0  2  0  0  0
    0.1931    1.8207    0.0000 C   0  0
    1.8345    2.5448    0.0000 C   0  0
    3.7655    0.3379    0.0000 C   0  0
   -2.4103   -1.1586    0.0000 C   0  0  2  0  0  0
   -1.1000    1.0793    0.0000 C   0  0  2  0  0  0
   -1.1000   -3.4069    0.0000 C   0  0
    3.5793    2.8724    0.0000 C   0  0
    4.4483    1.4207    0.0000 O   0  0
   -2.4241   -2.6414    0.0000 C   0  0  2  0  0  0
   -3.7034   -0.4172    0.0000 C   0  0
   -2.4103    0.3379    0.0000 C   0  0
   -2.4103    1.8379    0.0000 O   0  0
    5.0621    3.0138    0.0000 C   0  0
    2.7172    4.1000    0.0000 O   0  0
   -3.7172   -3.3862    0.0000 C   0  0
   -5.0138   -1.1586    0.0000 C   0  0
    5.9069    1.7828    0.0000 O   0  0
   -5.0276   -2.6414    0.0000 C   0  0
   -6.3690   -3.3862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  5  2  1  1
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  1
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  1
 14 20  1  0
 14 21  2  0
 16 22  1  6
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C05471
HMDB03259
HMDB03952

> <Synonyms>
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione
 5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione
Dihydrocortisol
cis,cis-3,6-Dodecadienoyl-CoA

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
3463

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.5103   -0.4172    0.0000 C   0  0
    0.1931   -1.1586    0.0000 C   0  0
    1.5241    1.0655    0.0000 C   0  0
    2.9207   -0.8655    0.0000 C   0  0
   -1.1000   -0.4172    0.0000 C   0  0
    0.1931   -2.6655    0.0000 C   0  0
    2.9414    1.5138    0.0000 C   0  0  2  0  0  0
    0.1931    1.8207    0.0000 C   0  0
    1.8345    2.5448    0.0000 C   0  0
    3.7655    0.3379    0.0000 C   0  0
   -2.4103   -1.1586    0.0000 C   0  0
   -1.1000    1.0793    0.0000 C   0  0
   -1.1000   -3.4069    0.0000 C   0  0
    3.5793    2.8724    0.0000 C   0  0
    4.4483    1.4207    0.0000 O   0  0
   -2.4241   -2.6414    0.0000 C   0  0
   -3.7034   -0.4172    0.0000 C   0  0
   -2.4103    0.3379    0.0000 C   0  0
   -2.4103    1.8379    0.0000 O   0  0
    5.0621    3.0138    0.0000 C   0  0
    2.7172    4.1000    0.0000 O   0  0
   -3.7172   -3.3862    0.0000 C   0  0
   -5.0138   -1.1586    0.0000 C   0  0
    5.9069    1.7828    0.0000 O   0  0
   -5.0276   -2.6414    0.0000 C   0  0  1  0  0  0
   -6.3690   -3.3862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
 14 21  2  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  6
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C05472
LMST02030099

> <Synonyms>
Urocortisol
 5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one
LMST02030099

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Urocortisol

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CC[C@](O)(C(=O)CO)C4(C)CC(O)C23

> <MMDid>
3464

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    1.6655    0.9793    0.0000 C   0  0
    1.6517   -0.5034    0.0000 C   0  0
    3.0828    1.4276    0.0000 C   0  0
    0.3345    1.7345    0.0000 C   0  0
    1.9759    2.4621    0.0000 C   0  0
    0.3345   -1.2448    0.0000 C   0  0
    3.0621   -0.9517    0.0000 C   0  0
    3.9069    0.2517    0.0000 C   0  0
    3.7241    2.7897    0.0000 C   0  0
   -0.9586    0.9931    0.0000 C   0  0
    0.9034    3.5379    0.0000 O   0  0
   -0.9586   -0.5034    0.0000 C   0  0
    0.3345   -2.7517    0.0000 C   0  0
    5.2035    2.9276    0.0000 C   0  0
    2.8621    4.0138    0.0000 O   0  0
   -2.2690    1.7517    0.0000 O   0  0
   -2.2690   -1.2448    0.0000 C   0  0
   -0.9586   -3.4931    0.0000 C   0  0
    6.0483    1.7000    0.0000 O   0  0
   -2.2828   -2.7241    0.0000 C   0  0
   -3.5621   -0.5034    0.0000 C   0  0
   -2.2690    0.2517    0.0000 C   0  0
   -3.5759   -3.4690    0.0000 C   0  0
   -4.8724   -1.2448    0.0000 C   0  0
   -4.8862   -2.7241    0.0000 C   0  0
   -6.2276   -3.4690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  2  0
  7  8  1  0
 10 12  1  0
 18 20  1  0
 24 25  1  0
M  END
> <Source_Id>
C05473

> <Synonyms>
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al

> <Canonical_Smiles>
CC12CCC(=O)CC1CCC3C4CCC(C(=O)CO)C4(CC(O)C23)C=O

> <MMDid>
3465

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.6655    0.9793    0.0000 C   0  0
    1.6517   -0.5034    0.0000 C   0  0
    3.0828    1.4276    0.0000 C   0  0
    0.3345    1.7345    0.0000 C   0  0
    1.9759    2.4621    0.0000 C   0  0
    0.3345   -1.2448    0.0000 C   0  0
    3.0621   -0.9517    0.0000 C   0  0
    3.9069    0.2517    0.0000 C   0  0
    3.7241    2.7897    0.0000 C   0  0
   -0.9586    0.9931    0.0000 C   0  0
    0.9034    3.5379    0.0000 O   0  0
   -0.9586   -0.5034    0.0000 C   0  0
    0.3345   -2.7517    0.0000 C   0  0
    5.2035    2.9276    0.0000 C   0  0
    2.8621    4.0138    0.0000 O   0  0
   -2.2690    1.7517    0.0000 O   0  0
   -2.2690   -1.2448    0.0000 C   0  0
   -0.9586   -3.4931    0.0000 C   0  0
    6.0483    1.7000    0.0000 O   0  0
   -2.2828   -2.7241    0.0000 C   0  0
   -3.5621   -0.5034    0.0000 C   0  0
   -2.2690    0.2517    0.0000 C   0  0
   -3.5759   -3.4690    0.0000 C   0  0
   -4.8724   -1.2448    0.0000 C   0  0
   -4.8862   -2.7241    0.0000 C   0  0  1  0  0  0
   -6.2276   -3.4690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  6
  7  8  1  0
 10 12  1  0
 18 20  1  0
 24 25  1  0
M  END
> <Source_Id>
C05474
C05474

> <Synonyms>
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CCC(C(=O)CO)C4(CC(O)C23)C=O

> <MMDid>
3466

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.9103   -0.3655    0.0000 C   0  0
    0.3828   -1.1069    0.0000 C   0  0
   -2.2207   -1.1069    0.0000 C   0  0
   -0.9103    1.1310    0.0000 C   0  0
    1.7000   -0.3655    0.0000 C   0  0
    0.3828   -2.6138    0.0000 C   0  0
   -2.2345   -2.5862    0.0000 C   0  0
   -3.5138   -0.3655    0.0000 C   0  0
   -2.2207    0.3897    0.0000 C   0  0
    0.3828    1.8724    0.0000 C   0  0
   -2.2207    1.8897    0.0000 O   0  0
    1.7138    1.1172    0.0000 C   0  0
    3.1103   -0.8138    0.0000 C   0  0
   -0.9103   -3.3552    0.0000 C   0  0
   -3.5276   -3.3310    0.0000 C   0  0
   -4.8241   -1.1069    0.0000 C   0  0
    3.1310    1.5655    0.0000 C   0  0
    1.7207    2.6897    0.0000 C   0  0
    3.9552    0.3897    0.0000 C   0  0
   -4.8379   -2.5862    0.0000 C   0  0
    3.7724    2.9276    0.0000 C   0  0
   -6.1793   -3.3310    0.0000 O   0  0
    5.2517    3.0655    0.0000 C   0  0
    2.9103    4.1517    0.0000 O   0  0
    6.0966    1.8379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05475

> <Synonyms>
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione
 5beta-Pregnane-11beta,21-diol-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,21-Dihydroxy-5beta-pregnane-3,20-dione

> <Canonical_Smiles>
CC12CCC(=O)CC1CCC3C4CCC(C(=O)CO)C4(C)CC(O)C23

> <MMDid>
3467

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.4862   -0.2138    0.0000 C   0  0  1  0  0  0
    0.2241   -0.6241    0.0000 C   0  0  2  0  0  0
   -1.2034   -0.6310    0.0000 C   0  0  2  0  0  0
   -0.4931    0.6172    0.0000 C   0  0  2  0  0  0
    0.9414   -0.2069    0.0000 C   0  0  1  0  0  0
    0.2345   -1.4621    0.0000 C   0  0
   -1.2034   -1.4621    0.0000 C   0  0  2  0  0  0
   -1.9172   -0.2207    0.0000 C   0  0
   -1.2103    0.1966    0.0000 C   0  0
    0.2207    1.0310    0.0000 C   0  0
   -1.2172    1.0448    0.0000 O   0  0
    0.9414    0.6172    0.0000 C   0  0  2  0  0  0
    1.7276   -0.4621    0.0000 C   0  0
   -0.4759   -1.8724    0.0000 C   0  0
   -1.9172   -1.8724    0.0000 C   0  0
   -2.6345   -0.6379    0.0000 C   0  0
    1.7276    0.8690    0.0000 C   0  0  2  0  0  0
    0.9517    1.4448    0.0000 C   0  0
    2.2069    0.2138    0.0000 C   0  0
   -2.6345   -1.4517    0.0000 C   0  0  1  0  0  0
    1.9931    1.6517    0.0000 C   0  0
   -3.3724   -1.8655    0.0000 O   0  0
    2.8000    1.8207    0.0000 C   0  0
    1.4517    2.2655    0.0000 O   0  0
    3.3414    1.2069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  6
  8 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  1  6
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  1
M  END
> <Source_Id>
C05476
LMST02030100

> <Synonyms>
Tetrahydrocorticosterone
LMST02030100

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tetrahydrocorticosterone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
3468

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.4552   -0.2897    0.0000 C   0  0  1  0  0  0
    0.2448   -0.6931    0.0000 C   0  0  2  0  0  0
   -1.1483   -0.6966    0.0000 C   0  0  2  0  0  0
   -0.4621    0.5172    0.0000 C   0  0
    0.9448   -0.2793    0.0000 C   0  0  1  0  0  0
    0.2483   -1.5000    0.0000 C   0  0
   -1.1483   -1.4966    0.0000 C   0  0
   -1.8379   -0.3000    0.0000 C   0  0
   -1.1552    0.0931    0.0000 C   0  0
    0.2379    0.9276    0.0000 C   0  0
   -1.1724    0.9207    0.0000 O   0  0
    0.9483    0.5276    0.0000 C   0  0  2  0  0  0
    2.3517   -0.2828    0.0000 C   0  0
   -0.4517   -1.8931    0.0000 C   0  0
   -1.8379   -1.8966    0.0000 C   0  0
   -2.5241   -0.6966    0.0000 C   0  0
    1.6483    0.9310    0.0000 C   0  0
    0.9448    1.3207    0.0000 C   0  0
    2.3552    0.5207    0.0000 C   0  0
   -2.5241   -1.4966    0.0000 C   0  0
    1.6517    1.7172    0.0000 C   0  0
   -3.2103   -1.8862    0.0000 O   0  0
    2.3414    2.1138    0.0000 C   0  0
    0.9690    2.1207    0.0000 O   0  0
    3.0483    1.7000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05477

> <Synonyms>
21-Hydroxy-5beta-pregnane-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Hydroxy-5beta-pregnane-3,11,20-trione

> <Canonical_Smiles>
C[C@]12CCC(=O)CC1CC[C@H]3[C@@H]4CCC(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
3469

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.9103   -0.3655    0.0000 C   0  0
    0.3828   -1.1069    0.0000 C   0  0
   -2.2207   -1.1069    0.0000 C   0  0
   -0.9103    1.1310    0.0000 C   0  0
    1.7000   -0.3655    0.0000 C   0  0
    0.3828   -2.6138    0.0000 C   0  0
   -2.2345   -2.5862    0.0000 C   0  0
   -3.5138   -0.3655    0.0000 C   0  0
   -2.2207    0.3897    0.0000 C   0  0
    0.3828    1.8724    0.0000 C   0  0
   -2.2207    1.8897    0.0000 O   0  0
    1.7138    1.1172    0.0000 C   0  0
    3.1103   -0.8138    0.0000 C   0  0
   -0.9103   -3.3552    0.0000 C   0  0
   -3.5276   -3.3310    0.0000 C   0  0
   -4.8241   -1.1069    0.0000 C   0  0
    3.1310    1.5655    0.0000 C   0  0
    1.7207    2.6897    0.0000 C   0  0
    3.9552    0.3897    0.0000 C   0  0
   -4.8379   -2.5862    0.0000 C   0  0  1  0  0  0
    3.7724    2.9276    0.0000 C   0  0
   -6.1793   -3.3310    0.0000 O   0  0
    5.2517    3.0655    0.0000 C   0  0
    2.9103    4.1517    0.0000 O   0  0
    6.0966    1.8379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  1  6
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05478

> <Synonyms>
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione
 5beta-Pregnane-3alpha,21-diol-11,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CCC(C(=O)CO)C4(C)CC(=O)C23

> <MMDid>
3470

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   -0.7621   -0.2069    0.0000 C   0  0
    0.5655   -0.9690    0.0000 C   0  0
   -2.1034   -0.9690    0.0000 C   0  0
   -0.7621    1.3276    0.0000 C   0  0
    1.9172   -0.2069    0.0000 C   0  0
    0.5655   -2.5138    0.0000 C   0  0
   -2.1207   -2.4862    0.0000 C   0  0
   -3.4310   -0.2069    0.0000 C   0  0
   -2.1034    0.5655    0.0000 C   0  0
    0.5655    2.0862    0.0000 C   0  0
    1.9310    1.3103    0.0000 C   0  0
    3.3655   -0.6690    0.0000 C   0  0
   -0.7621   -3.2724    0.0000 C   0  0
   -3.4448   -3.2517    0.0000 C   0  0
   -4.7759   -0.9690    0.0000 C   0  0
    3.3828    1.7724    0.0000 C   0  0
    1.9379    2.9241    0.0000 C   0  0
    4.2310    0.5655    0.0000 C   0  0
   -4.7897   -2.4862    0.0000 C   0  0
    4.0414    3.1690    0.0000 C   0  0
   -6.1655   -3.2517    0.0000 O   0  0
    5.5621    3.3103    0.0000 C   0  0
    3.1552    4.4241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C05479
CPD-5962

> <Synonyms>
5beta-Pregnane-3,20-dione
5-beta-pregnan-3,20 dione

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5beta-Pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
3471

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   -0.7621   -0.2069    0.0000 C   0  0
    0.5655   -0.9690    0.0000 C   0  0
   -2.1034   -0.9690    0.0000 C   0  0
   -0.7621    1.3276    0.0000 C   0  0
    1.9172   -0.2069    0.0000 C   0  0
    0.5655   -2.5138    0.0000 C   0  0
   -2.1207   -2.4862    0.0000 C   0  0
   -3.4310   -0.2069    0.0000 C   0  0
   -2.1034    0.5655    0.0000 C   0  0
    0.5655    2.0862    0.0000 C   0  0
    1.9310    1.3103    0.0000 C   0  0
    3.3655   -0.6690    0.0000 C   0  0
   -0.7621   -3.2724    0.0000 C   0  0
   -3.4448   -3.2517    0.0000 C   0  0
   -4.7759   -0.9690    0.0000 C   0  0
    3.3828    1.7724    0.0000 C   0  0
    1.9379    2.9241    0.0000 C   0  0
    4.2310    0.5655    0.0000 C   0  0
   -4.7897   -2.4862    0.0000 C   0  0  1  0  0  0
    4.0414    3.1690    0.0000 C   0  0
   -6.1655   -3.2517    0.0000 O   0  0
    5.5621    3.3103    0.0000 C   0  0
    3.1552    4.4241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  1  6
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C05480

> <Synonyms>
3alpha-Hydroxy-5beta-pregnane-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-pregnane-20-one

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CCC12C

> <MMDid>
3472

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.5517   -0.4241    0.0000 C   0  0
    0.2207   -1.1724    0.0000 C   0  0
    1.5655    1.0690    0.0000 C   0  0
    2.9724   -0.8759    0.0000 C   0  0
   -1.0828   -0.4241    0.0000 C   0  0
    0.2207   -2.6897    0.0000 C   0  0
    2.9931    1.5241    0.0000 C   0  0  2  0  0  0
    0.2207    1.8310    0.0000 C   0  0
    1.5724    2.6552    0.0000 C   0  0
    3.8241    0.3379    0.0000 C   0  0
   -2.4035   -1.1724    0.0000 C   0  0
   -1.0828    1.0862    0.0000 C   0  0
   -1.0828   -3.4379    0.0000 C   0  0
    3.6379    2.8966    0.0000 C   0  0
    4.1966    1.4690    0.0000 O   0  0
   -2.4172   -2.6655    0.0000 C   0  0
   -3.7069   -0.4241    0.0000 C   0  0
   -2.4035    0.3379    0.0000 C   0  0
   -2.3931    1.8448    0.0000 O   0  0
    5.1345    3.0345    0.0000 C   0  0
    2.7690    4.1310    0.0000 O   0  0
   -3.7241   -3.4172    0.0000 C   0  0
   -5.0310   -1.1724    0.0000 C   0  0
    5.8793    1.7414    0.0000 O   0  0
   -5.0448   -2.6655    0.0000 C   0  0  1  0  0  0
   -6.3965   -3.4172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  2  0
 14 20  1  0
 14 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  6
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C05481

> <Synonyms>
Cortolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cortolone

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CC[C@](O)(C(O)CO)C4(C)CC(=O)C23

> <MMDid>
3473

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.5517   -0.4241    0.0000 C   0  0
    0.2207   -1.1724    0.0000 C   0  0
    1.5655    1.0690    0.0000 C   0  0
    2.9724   -0.8759    0.0000 C   0  0
   -1.0828   -0.4241    0.0000 C   0  0
    0.2207   -2.6897    0.0000 C   0  0
    2.9931    1.5241    0.0000 C   0  0  2  0  0  0
    0.2207    1.8310    0.0000 C   0  0
    1.5724    2.6552    0.0000 C   0  0
    3.8241    0.3379    0.0000 C   0  0
   -2.4035   -1.1724    0.0000 C   0  0
   -1.0828    1.0862    0.0000 C   0  0
   -1.0828   -3.4379    0.0000 C   0  0
    3.6379    2.8966    0.0000 C   0  0
    4.1966    1.4690    0.0000 O   0  0
   -2.4172   -2.6655    0.0000 C   0  0
   -3.7069   -0.4241    0.0000 C   0  0
   -2.4035    0.3379    0.0000 C   0  0
   -2.3931    1.8448    0.0000 O   0  0
    5.1345    3.0345    0.0000 C   0  0
    2.7690    4.1310    0.0000 O   0  0
   -3.7241   -3.4172    0.0000 C   0  0
   -5.0310   -1.1724    0.0000 C   0  0
    5.8793    1.7414    0.0000 O   0  0
   -5.0448   -2.6655    0.0000 C   0  0  1  0  0  0
   -6.3965   -3.4172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  6
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C05482

> <Synonyms>
Cortol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cortol

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CC[C@](O)(C(O)CO)C4(C)CC(O)C23

> <MMDid>
3474

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.9138   -0.3655    0.0000 C   0  0
    0.3897   -1.1138    0.0000 C   0  0
   -2.2345   -1.1138    0.0000 C   0  0
   -0.9138    1.1448    0.0000 C   0  0
    1.7207   -0.3655    0.0000 C   0  0
    0.3897   -2.6310    0.0000 C   0  0
   -2.2517   -2.6069    0.0000 C   0  0
   -3.5414   -0.3655    0.0000 C   0  0
   -2.2345    0.3966    0.0000 C   0  0
    0.3897    1.8897    0.0000 C   0  0
   -2.2241    1.9035    0.0000 O   0  0
    1.7345    1.1276    0.0000 C   0  0
    3.1414   -0.8172    0.0000 C   0  0
   -0.9138   -3.3793    0.0000 C   0  0
   -3.5552   -3.3586    0.0000 C   0  0
   -4.8621   -1.1138    0.0000 C   0  0
    3.1586    1.5828    0.0000 C   0  0
    1.7379    2.7138    0.0000 C   0  0
    3.9931    0.3966    0.0000 C   0  0
   -4.8759   -2.6069    0.0000 C   0  0  1  0  0  0
    3.8069    2.9552    0.0000 C   0  0
   -6.2276   -3.3586    0.0000 O   0  0
    5.3000    3.0931    0.0000 C   0  0
    2.9379    4.1897    0.0000 O   0  0
    6.0483    1.8000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  1  6
 21 23  1  0
 21 24  1  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05483

> <Synonyms>
3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one

> <Canonical_Smiles>
CC12CC[C@@H](O)CC1CCC3C4CCC(C(O)CO)C4(C)CC(=O)C23

> <MMDid>
3475

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   28.5600  -18.2000    0.0000 C   0  0
   28.5600  -19.6000    0.0000 C   0  0  2  0  0  0
   29.7500  -20.3000    0.0000 C   0  0
   30.9400  -19.6000    0.0000 C   0  0  2  0  0  0
   30.9400  -18.2000    0.0000 C   0  0  2  0  0  0
   29.7500  -17.5000    0.0000 C   0  0
   32.1300  -20.3000    0.0000 C   0  0
   33.2500  -19.6000    0.0000 C   0  0
   33.2500  -18.2000    0.0000 C   0  0  2  0  0  0
   32.1300  -17.5000    0.0000 C   0  0  2  0  0  0
   34.4400  -17.5000    0.0000 C   0  0  1  0  0  0
   34.4400  -16.1700    0.0000 C   0  0  2  0  0  0
   33.2500  -15.4700    0.0000 C   0  0
   32.1300  -16.1700    0.0000 C   0  0
   36.8200  -17.5000    0.0000 C   0  0
   36.8200  -16.1700    0.0000 C   0  0
   35.6300  -15.4700    0.0000 C   0  0  2  0  0  0
   35.6300  -14.1400    0.0000 C   0  0  2  0  0  0
   36.8200  -13.4400    0.0000 C   0  0
   34.4400  -13.4400    0.0000 O   0  0
   34.4400  -14.7700    0.0000 C   0  0
   30.9400  -16.8700    0.0000 C   0  0
   27.3700  -20.3000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 12 21  1  1
  5 22  1  1
  2 23  1  6
M  END
> <Source_Id>
C05484

> <Synonyms>
Pregnanediol
 5beta-Pregnane-3alpha,20alpha-diol
 Pregnandiol
 Diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregnanediol

> <Canonical_Smiles>
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3476

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    1.5724   -0.2897    0.0000 C   0  0
    0.2759   -1.0172    0.0000 C   0  0
    1.5862    1.1690    0.0000 C   0  0
    2.9621   -0.7310    0.0000 C   0  0
   -0.9931   -0.2897    0.0000 C   0  0
    0.2759   -2.5000    0.0000 C   0  0
    2.9793    1.6103    0.0000 C   0  0
    0.2759    1.9103    0.0000 C   0  0
    1.5931    2.7138    0.0000 C   0  0
    3.7931    0.4552    0.0000 C   0  0
   -2.2828   -1.0172    0.0000 C   0  0
   -0.9931    1.1828    0.0000 C   0  0
   -0.9931   -3.2276    0.0000 C   0  0
    3.6103    2.9483    0.0000 C   0  0
   -2.2966   -2.4759    0.0000 C   0  0
   -3.5552   -0.2897    0.0000 C   0  0
   -2.2828    0.4552    0.0000 C   0  0
    5.0655    3.0862    0.0000 C   0  0
    2.7621    4.1552    0.0000 O   0  0
   -3.5690   -3.2069    0.0000 C   0  0
   -4.8448   -1.0172    0.0000 C   0  0
    6.1000    2.0552    0.0000 O   0  0
   -4.8586   -2.4759    0.0000 C   0  0
   -6.1759   -3.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
  7 10  1  0
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C05485
C05485

> <Synonyms>
21-Hydroxypregnenolone
21-Hydroxypregnenolone

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
21-Hydroxypregnenolone

> <Canonical_Smiles>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2C(=O)CO

> <MMDid>
3477

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    1.4034   -0.3414    0.0000 C   0  0
    0.1069   -1.0690    0.0000 C   0  0
    1.4172    1.1172    0.0000 C   0  0
    2.7897   -0.7828    0.0000 C   0  0
   -1.1655   -0.3414    0.0000 C   0  0
    0.1069   -2.5517    0.0000 C   0  0
    2.8069    1.5586    0.0000 C   0  0  2  0  0  0
    0.1069    1.8621    0.0000 C   0  0
    1.4207    2.6621    0.0000 C   0  0
    3.6207    0.4034    0.0000 C   0  0
   -2.4552   -1.0690    0.0000 C   0  0
   -1.1655    1.1310    0.0000 C   0  0
   -1.1655   -3.2793    0.0000 C   0  0
    3.4379    2.8966    0.0000 C   0  0
    4.1207    1.2276    0.0000 O   0  0
   -2.4690   -2.5276    0.0000 C   0  0
   -3.7276   -0.3414    0.0000 C   0  0
   -2.4552    0.4034    0.0000 C   0  0
    4.8966    3.0345    0.0000 C   0  0
    2.5897    4.1034    0.0000 O   0  0
   -3.7414   -3.2586    0.0000 C   0  0
   -5.0172   -1.0690    0.0000 C   0  0
    5.9276    2.0035    0.0000 O   0  0
   -5.0310   -2.5276    0.0000 C   0  0
   -6.3483   -3.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  0
 14 19  1  0
 14 20  2  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 24 25  1  0
  7 10  1  0
  8 12  1  0
 13 16  2  0
 22 24  1  0
M  END
> <Source_Id>
C05487

> <Synonyms>
17alpha,21-Dihydroxypregnenolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha,21-Dihydroxypregnenolone

> <Canonical_Smiles>
CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC[C@]4(O)C(=O)CO

> <MMDid>
3478

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   24.9786  -14.0059    0.0000 C   0  0  1  0  0  0
   23.7709  -14.7118    0.0000 C   0  0  1  0  0  0
   24.9786  -12.6290    0.0000 C   0  0  1  0  0  0
   27.3765  -14.0176    0.0000 C   0  0
   22.5806  -14.0293    0.0000 C   0  0  1  0  0  0
   23.7825  -16.0947    0.0000 C   0  0
   26.1804  -11.9405    0.0000 C   0  0  2  0  0  0
   23.7650  -11.9464    0.0000 C   0  0
   24.9727  -11.2754    0.0000 C   0  0
   27.3765  -12.6407    0.0000 C   0  0
   21.3962  -14.7235    0.0000 C   0  0  2  0  0  0
   22.6391  -12.6407    0.0000 C   0  0
   22.5922  -16.7714    0.0000 C   0  0
   26.1804  -10.5929    0.0000 C   0  0
   27.1198  -11.4563    0.0000 O   0  0
   21.3962  -16.0887    0.0000 C   0  0
   20.2177  -14.0467    0.0000 C   0  0
   21.3845  -13.3699    0.0000 C   0  0
   27.3590   -9.9161    0.0000 C   0  0
   25.0136   -9.9044    0.0000 O   0  0
   20.2177  -16.7714    0.0000 C   0  0
   19.0450  -14.7235    0.0000 C   0  0
   28.5726  -10.6220    0.0000 O   0  0
   19.0450  -16.0887    0.0000 C   0  0
   17.8723  -16.7539    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 14 19  1  0
 14 20  2  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 24 25  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 22 24  1  0
M  END
> <Source_Id>
C05488
LMST02030086
C05488
M_11docrtsl_m
M_11docrtsl_r

> <Synonyms>
11-Deoxycortisol
 Cortodoxone
LMST02030086
11-Deoxycortisol
11-Deoxycortisol
11-Deoxycortisol

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11-Deoxycortisol

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO

> <MMDid>
3479

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    1.4862   -0.4414    0.0000 C   0  0
    0.1897   -1.1690    0.0000 C   0  0
    1.5000    1.0172    0.0000 C   0  0
    2.8759   -0.8828    0.0000 C   0  0
   -1.0828   -0.4414    0.0000 C   0  0
    0.1897   -2.6517    0.0000 C   0  0
    2.8931    1.4586    0.0000 C   0  0  2  0  0  0
    0.1897    1.7586    0.0000 C   0  0
    1.5069    2.5621    0.0000 C   0  0
    3.7034    0.3034    0.0000 C   0  0
   -2.3690   -1.1690    0.0000 C   0  0
   -1.0828    1.0310    0.0000 C   0  0
   -1.0828   -3.3793    0.0000 C   0  0
    3.5241    2.7966    0.0000 C   0  0
    4.2103    1.5724    0.0000 O   0  0
   -2.3862   -2.6276    0.0000 C   0  0
   -3.6414   -0.4414    0.0000 C   0  0
   -2.3690    0.3034    0.0000 C   0  0
   -2.1276    2.0759    0.0000 O   0  0
    4.9793    2.9345    0.0000 C   0  0
    2.6759    3.9966    0.0000 O   0  0
   -3.6552   -3.3586    0.0000 C   0  0
   -4.9310   -1.1690    0.0000 C   0  0
    6.0138    1.9035    0.0000 O   0  0
   -4.9448   -2.6276    0.0000 C   0  0
   -6.2621   -3.3586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
 14 21  2  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  0
  7 10  1  0
  8 12  1  0
 13 16  2  0
 23 25  1  0
M  END
> <Source_Id>
C05489
HMDB06760

> <Synonyms>
11beta,17alpha,21-Trihydroxypregnenolone
11b,17a,21-Trihydroxypreg-nenolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11beta,17alpha,21-Trihydroxypregnenolone

> <Canonical_Smiles>
CC12CCC(O)CC1=CCC3C4CC[C@](O)(C(=O)CO)C4(C)CC(O)C23

> <MMDid>
3480

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.9138   -0.3793    0.0000 C   0  0
    0.3586   -1.1069    0.0000 C   0  0
   -2.2034   -1.1069    0.0000 C   0  0
   -0.9138    1.0931    0.0000 C   0  0
    1.6552   -0.3793    0.0000 C   0  0
    0.3586   -2.5897    0.0000 C   0  0
   -2.2172   -2.5655    0.0000 C   0  0
   -3.4759   -0.3793    0.0000 C   0  0
   -2.2034    0.3655    0.0000 C   0  0
    0.3586    1.8241    0.0000 C   0  0
   -1.9586    2.1379    0.0000 O   0  0
    1.6690    1.0793    0.0000 C   0  0
    3.0414   -0.8207    0.0000 C   0  0
   -0.9138   -3.3172    0.0000 C   0  0
   -3.4897   -3.2966    0.0000 C   0  0
   -4.7621   -1.1069    0.0000 C   0  0
    3.0621    1.5207    0.0000 C   0  0
    1.6759    2.6241    0.0000 C   0  0
    3.8724    0.3655    0.0000 C   0  0
   -4.7759   -2.5655    0.0000 C   0  0
    3.6897    2.8586    0.0000 C   0  0
   -6.0966   -3.2966    0.0000 O   0  0
    5.1483    2.9966    0.0000 C   0  0
    2.8448    4.0655    0.0000 O   0  0
    6.1793    1.9655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05490
LMST02030101
C05490

> <Synonyms>
11-Dehydrocorticosterone
LMST02030101
11-Dehydrocorticosterone

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11-Dehydrocorticosterone

> <Canonical_Smiles>
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO

> <MMDid>
3481

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.2759   -0.6828    0.0000 C   0  0  1  0  0  0
    0.9828   -0.2690    0.0000 C   0  0  1  0  0  0
   -0.4241   -0.2828    0.0000 C   0  0  1  0  0  0
    0.2793   -1.4966    0.0000 C   0  0
    0.9862    0.5414    0.0000 C   0  0  1  0  0  0
    2.3931   -0.2759    0.0000 C   0  0
   -1.1207   -0.6897    0.0000 C   0  0  2  0  0  0
   -0.4310    0.5310    0.0000 C   0  0
   -0.4207   -1.8931    0.0000 C   0  0
    1.6897    0.9483    0.0000 C   0  0  2  0  0  0
    0.2724    0.9448    0.0000 C   0  0
    0.9828    1.3379    0.0000 C   0  0
    2.3931    0.5345    0.0000 C   0  0
   -1.1207   -1.4931    0.0000 C   0  0
   -1.8207   -0.2931    0.0000 C   0  0
   -1.1276    0.1069    0.0000 C   0  0
   -1.1483    0.9379    0.0000 O   0  0
    1.6931    1.7414    0.0000 C   0  0
    2.3103    1.4276    0.0000 O   0  0
   -1.8207   -1.8966    0.0000 C   0  0
   -2.5069   -0.6897    0.0000 C   0  0
    2.3793    2.1345    0.0000 C   0  0
    1.0035    2.1414    0.0000 O   0  0
   -2.5069   -1.4931    0.0000 C   0  0
   -3.1966   -1.8862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
 10 18  1  0
 10 19  1  6
 14 20  2  0
 15 21  1  0
 18 22  1  0
 18 23  2  0
 20 24  1  0
 24 25  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 21 24  1  0
M  END
> <Source_Id>
C05497
LMST02030102

> <Synonyms>
21-Deoxycortisol
 4-Pregnene-11beta,17alpha-diol-3,20-dione
 11beta,17alpha-Dihydroxyprogesterone
LMST02030102

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
21-Deoxycortisol

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@]12C

> <MMDid>
3482

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   -0.6724   -0.2966    0.0000 C   0  0
    0.6517   -1.0552    0.0000 C   0  0
   -2.0172   -1.0552    0.0000 C   0  0
   -0.6724    1.2379    0.0000 C   0  0
    2.0035   -0.2966    0.0000 C   0  0
    0.6517   -2.6000    0.0000 C   0  0
   -2.0310   -2.5759    0.0000 C   0  0
   -3.3448   -0.2966    0.0000 C   0  0
   -2.0172    0.4793    0.0000 C   0  0
    0.6517    2.0000    0.0000 C   0  0
   -2.0069    2.0103    0.0000 O   0  0
    2.0207    1.2241    0.0000 C   0  0
    3.4517   -0.7552    0.0000 C   0  0
   -0.6724   -3.3621    0.0000 C   0  0
   -3.3586   -3.3379    0.0000 C   0  0
   -4.6897   -1.0552    0.0000 C   0  0
    3.4690    1.6862    0.0000 C   0  0
    2.0241    2.8345    0.0000 C   0  0
    4.3172    0.4793    0.0000 C   0  0
   -4.7034   -2.5759    0.0000 C   0  0
    4.1276    3.0793    0.0000 C   0  0
   -6.0759   -3.3379    0.0000 O   0  0
    5.6483    3.2241    0.0000 C   0  0
    3.2448    4.3379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
  7 14  1  0
 10 12  1  0
 16 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C05498

> <Synonyms>
11beta-Hydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta-Hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C

> <MMDid>
3483

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   23.5200  -21.7000    0.0000 C   0  0
   23.5200  -20.3000    0.0000 C   0  0
   22.2600  -22.4000    0.0000 C   0  0
   24.9200  -22.1200    0.0000 C   0  0
   24.9200  -19.8800    0.0000 C   0  0  2  0  0  0
   22.2600  -19.6000    0.0000 C   0  0
   23.5200  -18.9000    0.0000 C   0  0
   21.0000  -21.7000    0.0000 C   0  0
   22.2600  -23.8700    0.0000 C   0  0
   25.6900  -21.0000    0.0000 C   0  0
   24.9200  -18.5500    0.0000 C   0  0  2  0  0  0
   26.1800  -19.5300    0.0000 O   0  0
   21.0000  -20.3000    0.0000 C   0  0
   19.7400  -22.4000    0.0000 C   0  0
   21.0000  -24.5700    0.0000 C   0  0
   23.7300  -17.5700    0.0000 C   0  0
   24.9200  -17.2200    0.0000 O   0  0
   19.7400  -23.8700    0.0000 C   0  0
   18.5500  -21.7000    0.0000 C   0  0
   19.7400  -21.0000    0.0000 C   0  0
   18.4800  -24.5700    0.0000 C   0  0
   17.2900  -22.4000    0.0000 C   0  0
   17.2900  -23.8700    0.0000 C   0  0
   15.9600  -24.5700    0.0000 O   0  0
   26.1100  -17.8500    0.0000 C   0  0
   27.3700  -18.5500    0.0000 C   0  0
   28.5600  -17.8500    0.0000 C   0  0
   29.7500  -18.5500    0.0000 C   0  0
   31.0100  -17.8500    0.0000 C   0  0
   29.7500  -19.9500    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  6
 14 18  1  0
 14 19  1  0
 14 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
  5 10  1  0
  8 13  1  0
 15 18  2  0
 22 23  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Source_Id>
C05499

> <Synonyms>
17alpha,20alpha-Dihydroxycholesterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha,20alpha-Dihydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@](C)(O)[C@@]1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
3484

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    0.4103   -1.1828    0.0000 C   0  0  1  0  0  0
   -0.6690   -1.8276    0.0000 C   0  0  1  0  0  0
    0.4000    0.0931    0.0000 C   0  0  1  0  0  0
    1.6103   -1.5655    0.0000 C   0  0
   -1.7690   -1.1931    0.0000 C   0  0  1  0  0  0
   -0.6517   -3.0862    0.0000 C   0  0
    1.5931    0.4759    0.0000 C   0  0  2  0  0  0
   -0.7000    0.6862    0.0000 C   0  0
    0.6276    1.3276    0.0000 C   0  0
    2.3310   -0.5207    0.0000 C   0  0
   -2.8586   -1.8276    0.0000 C   0  0  2  0  0  0
   -1.7828    0.0655    0.0000 C   0  0
   -1.7690   -3.7207    0.0000 C   0  0
    1.9966    1.6828    0.0000 C   0  0  2  0  0  0
   -2.8586   -3.1000    0.0000 C   0  0
   -3.9448   -1.1931    0.0000 C   0  0
   -2.8586   -0.5517    0.0000 C   0  0
    2.3931    2.8862    0.0000 C   0  0
    0.7828    2.0759    0.0000 C   0  0
    3.2000    1.2759    0.0000 O   0  0
   -3.9448   -3.7207    0.0000 C   0  0
   -5.0552   -1.8276    0.0000 C   0  0
    3.6379    3.1517    0.0000 C   0  0
   -5.0552   -3.1000    0.0000 C   0  0  2  0  0  0
    4.0310    4.3448    0.0000 C   0  0
   -6.1552   -3.7379    0.0000 O   0  0
    5.2759    4.6103    0.0000 C   0  0
    5.6690    5.8035    0.0000 C   0  0
    6.1207    3.6724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 14 20  1  6
 15 21  1  0
 16 22  1  0
 18 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 22 24  1  0
M  END
> <Source_Id>
C05500
DB04704

> <Synonyms>
20alpha-Hydroxycholesterol
(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
20alpha-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3485

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.9810  -23.8288    0.0000 C   0  0  1  0  0  0
   25.8103  -24.5044    0.0000 C   0  0  1  0  0  0
   26.9810  -22.4775    0.0000 C   0  0  1  0  0  0
   29.3223  -23.8288    0.0000 C   0  0
   24.6454  -23.8288    0.0000 C   0  0  1  0  0  0
   25.8044  -25.8557    0.0000 C   0  0
   28.1634  -21.8020    0.0000 C   0  0  2  0  0  0
   25.8103  -21.8020    0.0000 C   0  0
   26.9751  -21.1263    0.0000 C   0  0
   29.3223  -22.4775    0.0000 C   0  0
   23.4631  -24.5044    0.0000 C   0  0  2  0  0  0
   24.6454  -22.4775    0.0000 C   0  0
   24.6454  -26.5313    0.0000 C   0  0
   28.1634  -20.4507    0.0000 C   0  0  1  0  0  0
   23.4631  -25.8557    0.0000 C   0  0
   22.2983  -23.8288    0.0000 C   0  0
   23.4514  -23.1532    0.0000 C   0  0
   29.3573  -19.7634    0.0000 C   0  0  1  0  0  0
   26.9634  -19.8277    0.0000 C   0  0
   22.2983  -26.5313    0.0000 C   0  0
   21.1276  -24.5044    0.0000 C   0  0
   30.5513  -20.4564    0.0000 C   0  0
   21.1276  -25.8557    0.0000 C   0  0  2  0  0  0
   31.7453  -19.7634    0.0000 C   0  0
   19.9453  -26.5313    0.0000 O   0  0
   32.9451  -20.4564    0.0000 C   0  0
   34.1391  -19.7692    0.0000 C   0  0
   32.9393  -22.0463    0.0000 C   0  0
   28.1634  -18.9807    0.0000 O   0  0
   29.3603  -18.3403    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 14 29  1  1
 18 30  1  6
M  END
> <Source_Id>
C05501
C05501

> <Synonyms>
20alpha,22beta-Dihydroxycholesterol
 (22R)-20alpha,22-Dihydroxycholesterol
20alpha,22beta-Dihydroxycholesterol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
20alpha,22beta-Dihydroxycholesterol

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3486

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   23.1586  -24.2740    0.0000 C   0  0  1  0  0  0
   24.3784  -23.5631    0.0000 C   0  0  1  0  0  0
   21.9351  -23.5781    0.0000 C   0  0  1  0  0  0
   23.1736  -25.6658    0.0000 C   0  0
   24.3596  -22.1713    0.0000 C   0  0  1  0  0  0
   25.7029  -23.9822    0.0000 C   0  0
   20.7229  -24.2740    0.0000 C   0  0  2  0  0  0
   21.9201  -22.1863    0.0000 C   0  0
   21.9351  -26.3805    0.0000 C   0  0
   25.6879  -21.7485    0.0000 C   0  0  2  0  0  0
   23.1250  -21.4866    0.0000 C   0  0
   24.3260  -20.7645    0.0000 C   0  0
   26.4961  -22.8485    0.0000 C   0  0
   20.7229  -25.6846    0.0000 C   0  0
   19.5069  -23.5781    0.0000 C   0  0
   20.7229  -22.8672    0.0000 C   0  0
   26.1406  -20.4090    0.0000 C   0  0  1  0  0  0
   19.5069  -26.3805    0.0000 C   0  0
   18.2722  -24.2740    0.0000 C   0  0
   27.5026  -20.1359    0.0000 C   0  0  1  0  0  0
   25.2127  -19.3577    0.0000 C   0  0
   18.2722  -25.6846    0.0000 C   0  0  2  0  0  0
   27.9552  -18.8189    0.0000 C   0  0
   28.4230  -21.1835    0.0000 O   0  0
   17.0413  -26.3955    0.0000 O   0  0
   27.0311  -17.7713    0.0000 C   0  0
   27.4876  -16.4580    0.0000 C   0  0
   26.5635  -15.4067    0.0000 C   0  0
   28.8457  -16.1737    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 20 24  1  1
 22 25  1  1
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C05502
LMST01010086
C05502

> <Synonyms>
22beta-Hydroxycholesterol
 (22R)-22-Hydroxycholesterol
LMST01010086
22beta-Hydroxycholesterol

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
22beta-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3487

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
    2.2862    0.5655    0.0000 C   0  0  2  0  0  0
    1.5724    0.9897    0.0000 C   0  0  1  0  0  0
    3.0069    0.9793    0.0000 C   0  0  1  0  0  0
    2.2862   -0.2621    0.0000 C   0  0
    0.8517    0.5724    0.0000 C   0  0
    1.5793    1.8138    0.0000 C   0  0
    3.0103    1.8035    0.0000 C   0  0  2  0  0  0
    4.4310    0.9586    0.0000 C   0  0
    1.5655   -0.6724    0.0000 C   0  0
    0.8483   -0.2552    0.0000 C   0  0
    0.1310    0.9897    0.0000 C   0  0
    2.3034    2.2241    0.0000 C   0  0
    3.7310    2.2103    0.0000 C   0  0  2  0  0  0
    3.0069    2.6310    0.0000 C   0  0
    4.4414    1.7828    0.0000 C   0  0
    0.1310   -0.6690    0.0000 C   0  0
   -0.5828    0.5724    0.0000 C   0  0
    3.7276    3.0414    0.0000 O   0  0
   -0.5862   -0.2552    0.0000 C   0  0
   -1.3103   -0.6690    0.0000 O   0  0
   -1.9828   -1.0759    0.0000 C   0  0  2  0  0  0
   -2.6655   -0.7034    0.0000 O   0  0
   -1.9586   -1.8621    0.0000 C   0  0  1  0  0  0
   -3.3276   -1.1138    0.0000 C   0  0  1  0  0  0
   -2.6207   -2.2655    0.0000 C   0  0  2  0  0  0
   -1.2862   -2.2310    0.0000 O   0  0
   -3.3103   -1.8966    0.0000 C   0  0  2  0  0  0
   -4.0069   -0.7448    0.0000 C   0  0
   -2.6000   -3.0379    0.0000 O   0  0
   -3.9690   -2.3000    0.0000 O   0  0
   -4.0345    0.0276    0.0000 O   0  0
   -4.6690   -1.1517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
 10 16  1  0
 11 17  2  0
 13 18  1  1
 16 19  2  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 28 31  1  0
 28 32  2  0
  7 12  1  0
  9 10  1  0
 13 15  1  0
 17 19  1  0
 25 27  1  0
M  END
> <Source_Id>
C05503
LMST05010007

> <Synonyms>
Estradiol-17beta 3-glucuronide
 17beta-Estradiol 3-(beta-D-glucuronide)
LMST05010007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol-17beta 3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
3488

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
   15.6422  -15.1671    0.0000 C   0  0  1  0  0  0
   14.9284  -15.5844    0.0000 C   0  0  1  0  0  0
   15.6422  -14.3395    0.0000 C   0  0  1  0  0  0
   17.0698  -15.1706    0.0000 C   0  0
   14.2147  -15.1740    0.0000 C   0  0  1  0  0  0
   14.9319  -16.4085    0.0000 C   0  0
   16.3629  -13.9257    0.0000 C   0  0  2  0  0  0
   14.9250  -13.9326    0.0000 C   0  0
   15.5802  -13.5016    0.0000 C   0  0
   17.0733  -14.3430    0.0000 C   0  0  2  0  0  0
   13.5078  -15.5878    0.0000 C   0  0
   14.2216  -14.3085    0.0000 C   0  0
   14.2181  -16.8154    0.0000 C   0  0
   16.3629  -13.1223    0.0000 O   0  0
   17.7767  -13.9464    0.0000 O   0  0
   13.5078  -16.4051    0.0000 C   0  0
   12.7974  -15.1913    0.0000 C   0  0
   18.4733  -14.3430    0.0000 C   0  0  2  0  0  0
   12.7974  -16.8189    0.0000 C   0  0
   12.1009  -15.5878    0.0000 C   0  0
   19.1733  -13.9499    0.0000 O   0  0
   18.4698  -15.1464    0.0000 C   0  0  1  0  0  0
   12.1009  -16.4051    0.0000 C   0  0
   19.8664  -14.3499    0.0000 C   0  0  1  0  0  0
   19.1629  -15.5533    0.0000 C   0  0  2  0  0  0
   17.7698  -15.5464    0.0000 O   0  0
   11.3974  -16.8051    0.0000 O   0  0
   19.8595  -15.1533    0.0000 C   0  0  2  0  0  0
   20.5629  -13.9568    0.0000 C   0  0
   19.1595  -16.3533    0.0000 O   0  0
   20.5526  -15.5602    0.0000 O   0  0
   21.2526  -14.3568    0.0000 O   0  0
   20.5560  -13.1533    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 10 15  1  6
 11 16  2  0
 11 17  1  0
 18 15  1  6
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  6
 28 31  1  1
 29 32  1  0
 29 33  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 20 23  1  0
 25 28  1  0
M  END
> <Source_Id>
C05504
HMDB06766
LMST05010008

> <Synonyms>
16-Glucuronide-estriol
 16alpha,17beta-Estriol 16-(beta-D-glucuronide)
Estriol-16-Glucuronide
LMST05010008

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
16-Glucuronide-estriol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]2O

> <MMDid>
3489

> <Molecular_Formula>
C24H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.204635

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.1724    0.3828    0.0000 N   0  0
    0.8034   -0.0517    0.0000 C   0  0
   -0.5862    0.1379    0.0000 C   0  0  2  0  0  0
    0.4552    1.2069    0.0000 C   0  0
    1.5310    0.4828    0.0000 C   0  0
    0.8828   -0.8897    0.0000 N   0  0
   -1.2586    0.6414    0.0000 O   0  0
   -0.8379   -0.6000    0.0000 C   0  0
    1.3103    1.2034    0.0000 N   0  0
    2.2690    0.1586    0.0000 C   0  0
    1.6621   -1.2379    0.0000 C   0  0
   -1.9069    0.1724    0.0000 C   0  0  1  0  0  0
   -1.6552   -0.6000    0.0000 C   0  0  1  0  0  0
    2.3655   -0.7172    0.0000 N   0  0
    2.9207    0.6448    0.0000 O   0  0
   -2.6897    0.4310    0.0000 C   0  0
   -2.1379   -1.2655    0.0000 O   0  0
   -3.3034   -0.1207    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C05512

> <Synonyms>
Deoxyinosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyinosine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
3490

> <Molecular_Formula>
C10H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.085856

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    7.1592   -5.5931    0.0000 C   0  0
    7.1585   -4.7667    0.0000 C   0  0
    7.9431   -5.8453    0.0000 N   0  0
    7.9431   -4.5107    0.0000 N   0  0
    8.4303   -5.1801    0.0000 C   0  0
    6.4504   -4.3399    0.0000 C   0  0
    6.4611   -3.5133    0.0000 O   0  0
    5.7274   -4.7439    0.0000 O   0  0
    6.7853   -6.3299    0.0000 N   0  0
    5.9596   -6.3741    0.0000 C   0  0
    5.5856   -7.1109    0.0000 O   0  0
    5.5079   -5.6816    0.0000 N   0  0
  2  6  1  0
  1  2  2  0
  6  7  1  0
  1  3  1  0
  6  8  2  0
  2  4  1  0
  1  9  1  0
  3  5  1  0
  9 10  1  0
  4  5  2  0
 10 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C05515

> <Synonyms>
5-Ureido-4-imidazole carboxylate
 4-Ureido-5-imidazolecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Ureido-4-imidazole carboxylate

> <Canonical_Smiles>
NC(=O)Nc1[nH]cnc1C(=O)O

> <MMDid>
3491

> <Molecular_Formula>
C5H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.043991

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    6.5592   -7.6931    0.0000 C   0  0
    6.5585   -6.8667    0.0000 C   0  0
    7.3431   -7.9453    0.0000 N   0  0
    7.3431   -6.6107    0.0000 N   0  0
    7.8303   -7.2801    0.0000 C   0  0
    5.8462   -6.4441    0.0000 C   0  0
    5.8611   -5.6133    0.0000 O   0  0
    5.1233   -6.8439    0.0000 O   0  0
    5.8891   -8.1769    0.0000 N   0  0
  3  5  1  0
  4  5  2  0
  2  6  1  0
  1  2  2  0
  6  7  1  0
  1  3  1  0
  6  8  2  0
  2  4  1  0
  1  9  1  0
M  END
> <Source_Id>
C05516
4-AMINO-5-IMIDAZOLE_CARBOXYLATE

> <Synonyms>
5-Amino-4-imidazole carboxylate
 4-Amino-5-imidazolecarboxylic acid
4-amino-5-imidazole carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-Amino-4-imidazole carboxylate

> <Canonical_Smiles>
Nc1[nH]cnc1C(=O)O

> <MMDid>
3492

> <Molecular_Formula>
C4H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.038177

$$$$

  SciTegic01210910582D

  8  7  0  0  1  0            999 V2000
   22.5407  -18.2704    0.0000 O   0  0
   23.7531  -17.5704    0.0000 C   0  0
   24.9657  -18.2704    0.0000 C   0  0  2  0  0  0
   26.1781  -17.5704    0.0000 C   0  0  2  0  0  0
   27.3906  -18.2704    0.0000 C   0  0
   23.7531  -16.1705    0.0000 O   0  0
   24.9657  -19.6703    0.0000 N   0  0
   26.1781  -16.1700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  6
  4  8  1  1
M  END
> <Source_Id>
C05519
HMDB04041

> <Synonyms>
L-Allothreonine
 L-allo-Threonine
L-Allothreonine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Allothreonine

> <Canonical_Smiles>
C[C@H](O)[C@H](N)C(=O)O

> <MMDid>
3493

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   13.4400   -7.2333    0.0000 C   0  0
   14.6524   -7.9333    0.0000 C   0  0
   15.8649   -7.2333    0.0000 C   0  0
   17.0773   -7.9333    0.0000 C   0  0
   18.2898   -7.2333    0.0000 C   0  0
   19.5022   -7.9333    0.0000 C   0  0
   20.7146   -7.2333    0.0000 O   0  0
   19.5022   -9.3333    0.0000 O   0  0
   12.2276   -7.9333    0.0000 O   0  0
   13.4400   -5.8333    0.0000 O   0  0
   14.6524   -9.3333    0.0000 N   0  0
   15.8649   -5.8333    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  2  0
  1 10  1  0
  2 11  1  0
  3 12  2  0
M  END
> <Source_Id>
C05520
LMFA01100036

> <Synonyms>
2-Amino-3-oxoadipate
 2-Amino-3-oxohexanedioic acid
LMFA01100036

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Amino-3-oxoadipate

> <Canonical_Smiles>
NC(C(=O)O)C(=O)CCC(=O)O

> <MMDid>
3494

> <Molecular_Formula>
C6H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.048074

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -1.0828   -0.1207    0.0000 C   0  0
   -1.0793    1.2931    0.0000 C   0  0
   -1.0862   -1.5379    0.0000 C   0  0
    0.3345   -0.1207    0.0000 O   0  0
    1.7000    1.6621    0.0000 S   0  0
   -2.3172   -2.2414    0.0000 O   0  0
    0.1379   -2.2517    0.0000 O   0  0
    1.6965    3.0724    0.0000 O   0  0
    1.6965    0.2483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  2  0
  5  9  2  0
M  END
> <Source_Id>
C05527

> <Synonyms>
3-Sulfinylpyruvate
 3-Sulfinopyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Sulfinylpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CS(=O)=O

> <MMDid>
3495

> <Molecular_Formula>
C3H3O5S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.970121

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.9414    0.5310    0.0000 S   0  0
   -0.5241    0.5310    0.0000 C   0  0
   -1.9448   -0.8862    0.0000 O   0  0
   -3.3552    0.5310    0.0000 O   0  0
   -1.9448    1.9483    0.0000 O   0  0
    0.7034   -0.1759    0.0000 C   0  0
    2.3138   -0.1759    0.0000 C   0  0
    0.6966   -1.5931    0.0000 O   0  0
    2.6828   -1.5414    0.0000 O   0  0
    3.3103    0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C05528
HMDB04045
CPD-380
DB02156

> <Synonyms>
3-Sulfopyruvate
 3-Sulfopyruvic acid
3-Sulfopyruvic acid
sulfopyruvate
Sulfopyruvate

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3-Sulfopyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CS(=O)(=O)O

> <MMDid>
3496

> <Molecular_Formula>
C3H4O6S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.972861

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
   -0.0034    0.8241    0.0000 O   0  0
   -0.8241    0.0034    0.0000 O   0  0
   -0.0034   -0.8241    0.0000 O   0  0
    0.8276    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
M  END
> <Source_Id>
C05529

> <Synonyms>
H2S2O3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
H2S2O3

> <Canonical_Smiles>
OS(=O)(=O)S

> <MMDid>
3497

> <Molecular_Formula>
H2O3S2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.944537

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.4103   -1.3862    0.0000 C   0  0
   -0.0414   -1.7483    0.0000 N   0  0
   -2.4931   -0.5483    0.0000 C   0  0
   -2.0759   -2.7172    0.0000 C   0  0
    1.1828   -1.0345    0.0000 C   0  0
   -1.7414    0.9517    0.0000 C   0  0
   -3.5621   -2.8069    0.0000 O   0  0
   -1.2552   -3.9621    0.0000 O   0  0
    2.4069   -1.7448    0.0000 C   0  0
    1.1793    0.3828    0.0000 O   0  0
   -2.9103    1.8310    0.0000 C   0  0
    3.6310   -1.0310    0.0000 C   0  0
   -1.8241    2.8724    0.0000 C   0  0
    4.8586   -1.7379    0.0000 C   0  0
   -2.0345    4.2483    0.0000 C   0  0
   -0.5724    2.7483    0.0000 O   0  0
    4.8552   -3.1552    0.0000 O   0  0
    6.0828   -1.0310    0.0000 O   0  0
   -0.9483    5.1138    0.0000 O   0  0
   -3.3310    4.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
M  END
> <Source_Id>
C05537
N-SUCCINYL-2-AMINO-6-KETOPIMELATE

> <Synonyms>
N-Succinyl-2-amino-6-oxopimelate
N-succinyl-2-amino-6-ketopimelate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Succinyl-2-amino-6-oxopimelate

> <Canonical_Smiles>
OC(=O)CCC(=O)NC(CCCC(=O)C(=O)O)C(=O)O

> <MMDid>
3498

> <Molecular_Formula>
C11H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.079769

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    0.8897    0.0966    0.0000 C   0  0  2  0  0  0
    0.2448    0.4690    0.0000 C   0  0
    0.8862   -0.6517    0.0000 N   0  0
    1.5345    0.4724    0.0000 C   0  0
   -0.4000    0.0931    0.0000 C   0  0
    1.5310   -1.0276    0.0000 C   0  0
    2.1828    0.1034    0.0000 O   0  0
    1.5310    1.2241    0.0000 O   0  0
   -1.0483    0.4655    0.0000 C   0  0
    2.1793   -0.6517    0.0000 C   0  0
    1.5276   -1.7759    0.0000 O   0  0
   -1.6931    0.0897    0.0000 C   0  0
   -2.3379    0.4621    0.0000 C   0  0
   -1.6965   -0.6621    0.0000 O   0  0
   -2.9862    0.0862    0.0000 O   0  0
   -2.3448    1.2103    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C05539

> <Synonyms>
N-Acetyl-L-2-amino-6-oxopimelate
 L-2-Acetamido-6-oxoheptanedioate
 L-2-Acetamido-6-oxopimelate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-L-2-amino-6-oxopimelate

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O

> <MMDid>
3499

> <Molecular_Formula>
C9H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.074289

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.9345   -0.2862    0.0000 C   0  0
    1.6483    0.1276    0.0000 C   0  0
    0.2207    0.1276    0.0000 C   0  0
    2.3621   -0.2862    0.0000 C   0  0
    1.6483    0.9517    0.0000 O   0  0
   -0.4931   -0.2862    0.0000 C   0  0
    3.0793    0.1276    0.0000 O   0  0
    2.3621   -1.1103    0.0000 O   0  0
   -1.2103    0.1276    0.0000 C   0  0
   -1.9241   -0.2862    0.0000 N   0  0
   -2.6379    0.1276    0.0000 C   0  0
   -3.3517   -0.2862    0.0000 C   0  0
   -2.6379    0.9517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C05548

> <Synonyms>
6-Acetamido-2-oxohexanoate
 2-Oxo-6-acetamidocaproate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Acetamido-2-oxohexanoate

> <Canonical_Smiles>
CC(=O)NCCCCC(=O)C(=O)O

> <MMDid>
3500

> <Molecular_Formula>
C8H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.084459

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   28.4000  -14.5226    0.0000 C   0  0  2  0  0  0
   28.4000  -15.9274    0.0000 C   0  0
   29.8049  -15.9274    0.0000 N   0  0
   29.8049  -14.5226    0.0000 C   0  0  2  0  0  0
   31.1394  -16.3488    0.0000 C   0  0  2  0  0  0
   31.9822  -15.2249    0.0000 C   0  0
   31.1394  -14.1010    0.0000 S   0  0
   32.9657  -16.2083    0.0000 C   0  0
   32.9657  -14.2415    0.0000 C   0  0
   31.6311  -17.6833    0.0000 C   0  0
   33.0358  -17.6833    0.0000 O   0  0
   30.7881  -18.8071    0.0000 O   0  0
   27.2059  -13.8201    0.0000 N   0  0
   26.0118  -14.5226    0.0000 C   0  0
   27.2059  -16.6297    0.0000 O   0  0
   26.0118  -15.9274    0.0000 O   0  0
   24.7923  -13.8250    0.0000 C   0  0
   23.5999  -14.5203    0.0000 C   0  0
   22.3863  -13.8196    0.0000 C   0  0
   21.1728  -14.5203    0.0000 C   0  0
   21.1728  -15.9215    0.0000 C   0  0
   22.3863  -16.6221    0.0000 C   0  0
   23.5999  -15.9215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
M  END
> <Source_Id>
C05551
DB01053

> <Synonyms>
Penicillin G
 Benzylpenicillin
Penicillin G

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Penicillin G

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
3501

> <Molecular_Formula>
C16H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.098729

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   -3.0552    0.6069    0.0000 C   0  0
   -4.4517    0.6138    0.0000 C   0  0
   -3.0586   -0.1966    0.0000 C   0  0  1  0  0  0
   -3.0552    1.4241    0.0000 N   0  0
   -4.4552   -0.1897    0.0000 C   0  0
   -4.4517    1.4241    0.0000 N   0  0
   -3.7621   -0.5966    0.0000 S   0  0
   -2.3690   -0.5966    0.0000 C   0  0
   -3.7517    1.8241    0.0000 C   0  0
   -1.6690   -0.2034    0.0000 C   0  0
   -3.7655    2.6345    0.0000 O   0  0
   -0.9724   -0.6034    0.0000 C   0  0
   -0.2724   -0.2069    0.0000 C   0  0
    0.4172   -0.6069    0.0000 C   0  0
    1.1172   -0.2034    0.0000 N   0  0
    0.4138   -1.4138    0.0000 O   0  0
    1.8103   -0.5966    0.0000 C   0  0
    2.5069   -0.1966    0.0000 C   0  0
    3.2034   -0.5931    0.0000 C   0  0
    3.8931   -0.1897    0.0000 C   0  0
    4.5897   -0.5897    0.0000 C   0  0  1  0  0  0
    5.2862   -0.1862    0.0000 C   0  0
    4.5862   -1.3966    0.0000 N   0  0
    5.9828   -0.5897    0.0000 O   0  0
    5.2793    0.6172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
 22 24  1  0
 22 25  2  0
  5  7  1  0
  6  9  1  0
M  END
> <Source_Id>
C05552

> <Synonyms>
N6-D-Biotinyl-L-lysine
 Biocytin
 epsilon-N-Biotinyl-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-D-Biotinyl-L-lysine

> <Canonical_Smiles>
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)C(=O)O

> <MMDid>
3502

> <Molecular_Formula>
C16H28N4O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.183127

$$$$

  SciTegic01210910582D

 39 38  0  0  0  0            999 V2000
    7.2083   -6.2167    0.0000 O   0  0
    7.6208   -6.9292    0.0000 N   0  0
    7.2125   -7.6417    0.0000 C   0  0
    7.6250   -8.3542    0.0000 C   0  0
    7.2167   -9.0667    0.0000 C   0  0
    7.6292   -9.7792    0.0000 C   0  0
    7.2208  -10.4917    0.0000 C   0  0  1  0  0  0
    7.6333  -11.2042    0.0000 C   0  0
    8.4458   -6.9292    0.0000 C   0  0
    8.8583   -7.6436    0.0000 C   0  0
    8.8583   -6.2147    0.0000 O   0  0
    7.2217  -11.9191    0.0000 O   0  0
    8.4583  -11.2032    0.0000 O   0  0
    6.3958  -10.4917    0.0000 N   0  0
    5.9792  -11.2042    0.0000 C   0  0
    6.3877  -11.9209    0.0000 O   0  0
    5.1542  -11.1996    0.0000 C   0  0
    4.7457  -10.4828    0.0000 C   0  0
    3.9207  -10.4782    0.0000 C   0  0
    3.5000  -11.1875    0.0000 C   0  0
    2.6750  -11.1833    0.0000 N   0  0
    3.9065  -11.9054    0.0000 O   0  0
    2.2583  -10.4667    0.0000 C   0  0  2  0  0  0
    1.4333  -10.4625    0.0000 C   0  0
    2.6716   -9.7526    0.0000 C   0  0
    2.2542   -9.0333    0.0000 C   0  0
    2.6625   -8.3167    0.0000 C   0  0
    2.2458   -7.6000    0.0000 C   0  0
    2.6542   -6.8833    0.0000 N   0  0
    3.4792   -6.8833    0.0000 C   0  0
    3.8917   -6.1689    0.0000 O   0  0
    3.8917   -7.5978    0.0000 C   0  0
    2.2396   -6.1700    0.0000 O   0  0
    1.0244   -9.7460    0.0000 O   0  0
    1.0172  -11.1749    0.0000 O   0  0
    4.1542   -9.8917    0.0000 O   0  0
    5.1500   -9.7625    0.0000 C   0  0
    5.9749   -9.7525    0.0000 O   0  0
    4.7289   -9.0531    0.0000 O   0  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  9 11  2  0
 20 22  2  0
  5  6  1  0
 21 23  1  0
  8 12  1  0
 23 24  1  6
  1  2  1  0
 23 25  1  0
  8 13  2  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
  7 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  1
 30 31  2  0
 15 16  2  0
 30 32  1  0
 29 33  1  0
 15 17  1  0
 24 34  2  0
  2  9  1  0
 24 35  1  0
 17 18  1  0
 18 36  1  0
  4  5  1  0
 18 37  1  0
 18 19  1  0
 37 38  1  0
  9 10  1  0
 37 39  2  0
M  END
> <Source_Id>
C05554
HMDB04051

> <Synonyms>
Aerobactin
Aerobactin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aerobactin

> <Canonical_Smiles>
CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)C)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
3503

> <Molecular_Formula>
C22H36N4O13

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.227891

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
    0.8517    0.4069    0.0000 C   0  0
    0.8517   -0.4138    0.0000 C   0  0
    0.0207    0.4138    0.0000 N   0  0
    1.5793    0.8379    0.0000 C   0  0
    1.6965   -0.4103    0.0000 N   0  0
    0.2655   -0.9966    0.0000 O   0  0
   -0.6931    0.0000    0.0000 C   0  0
    1.5724    1.6828    0.0000 S   0  0
    2.5448   -0.4103    0.0000 C   0  0  2  0  0  0
   -1.4069    0.4138    0.0000 C   0  0
   -0.7000   -0.8241    0.0000 O   0  0
    2.5448    0.4138    0.0000 C   0  0
    3.1276   -0.9966    0.0000 C   0  0
   -2.1207    0.0000    0.0000 C   0  0
    3.3379    0.2034    0.0000 C   0  0
    3.1241    1.0035    0.0000 C   0  0
    2.9103   -1.7897    0.0000 O   0  0
    3.9207   -0.7793    0.0000 O   0  0
   -2.8310    0.4138    0.0000 C   0  0
   -3.5448    0.0000    0.0000 C   0  0  1  0  0  0
   -4.2621    0.4138    0.0000 C   0  0
   -3.5483   -0.8241    0.0000 N   0  0
   -4.9793    0.0034    0.0000 O   0  0
   -4.2655    1.2379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 21 23  1  0
 21 24  2  0
M  END
> <Source_Id>
C05556

> <Synonyms>
delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine
 N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
 L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine
 ACV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine

> <Canonical_Smiles>
CC(C)[C@@H](NC(=O)C(CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
3504

> <Molecular_Formula>
C14H25N3O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.146408

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    1.4586   -0.3379    0.0000 N   0  0
    1.4552    0.4586    0.0000 C   0  0  1  0  0  0
    2.8345   -0.3414    0.0000 C   0  0  2  0  0  0
    0.6655   -0.3379    0.0000 C   0  0
    0.6621    0.4552    0.0000 C   0  0  1  0  0  0
    2.1414    0.8586    0.0000 S   0  0
    2.8379    0.4552    0.0000 C   0  0
    3.4103   -0.9138    0.0000 C   0  0
    0.0931   -0.8966    0.0000 O   0  0
   -0.1379    0.4621    0.0000 N   0  0
    3.6000    0.2517    0.0000 C   0  0
    3.3931    1.0241    0.0000 C   0  0
    2.9966   -1.6207    0.0000 O   0  0
    4.2241   -0.9138    0.0000 O   0  0
   -0.8448    0.0586    0.0000 C   0  0
   -1.5517    0.4655    0.0000 C   0  0
   -0.8483   -0.7586    0.0000 O   0  0
   -2.2586    0.0586    0.0000 C   0  0
   -2.9621    0.4655    0.0000 C   0  0
   -3.6690    0.0586    0.0000 C   0  0  1  0  0  0
   -4.3759    0.4655    0.0000 C   0  0
   -3.6759   -0.7586    0.0000 N   0  0
   -5.0828    0.0621    0.0000 O   0  0
   -4.3724    1.2828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 21 23  1  0
 21 24  2  0
  4  5  1  0
  6  7  1  0
M  END
> <Source_Id>
C05557

> <Synonyms>
Isopenicillin N

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopenicillin N

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O

> <MMDid>
3505

> <Molecular_Formula>
C14H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.115108

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
    2.9552    0.4931    0.0000 N   0  0
    3.5483    0.0828    0.0000 C   0  0
    2.2448    0.2586    0.0000 C   0  0  2  0  0  0
    3.2172    1.2655    0.0000 C   0  0
    4.2241    0.5828    0.0000 C   0  0
    3.6172   -0.7034    0.0000 N   0  0
    1.6138    0.7345    0.0000 O   0  0
    2.0069   -0.4276    0.0000 C   0  0  1  0  0  0
    4.0172    1.2621    0.0000 N   0  0
    4.9207    0.2828    0.0000 C   0  0
    4.3552   -1.0276    0.0000 C   0  0
    1.0035    0.2966    0.0000 C   0  0  1  0  0  0
    1.2414   -0.4276    0.0000 C   0  0  1  0  0  0
    2.2345   -1.1621    0.0000 O   0  0
    5.0069   -0.5414    0.0000 N   0  0
    5.5310    0.7345    0.0000 N   0  0
    0.2828    0.5241    0.0000 C   0  0
    0.9966   -1.1586    0.0000 O   0  0
   -0.4034    0.1379    0.0000 O   0  0
   -1.1931    0.1414    0.0000 P   0  0
   -1.9828    0.1414    0.0000 O   0  0
   -1.1966    0.9172    0.0000 O   0  0
   -1.1966   -0.6483    0.0000 O   0  0
   -2.6586   -0.2552    0.0000 C   0  0
   -3.3414    0.1414    0.0000 C   0  0
   -2.6621   -1.0448    0.0000 O   0  0
   -4.0241   -0.2552    0.0000 C   0  0
   -4.7034    0.1414    0.0000 C   0  0
   -5.3862   -0.2552    0.0000 C   0  0  1  0  0  0
   -6.0621    0.1414    0.0000 C   0  0
   -5.3897   -1.0448    0.0000 N   0  0
   -6.7448   -0.2552    0.0000 O   0  0
   -6.0655    0.9276    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 30 32  1  0
 30 33  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C05560

> <Synonyms>
L-2-Aminoadipate adenylate
 5-Adenylyl-2-aminoadipate
 alpha-Aminoadipoyl-C6-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-Aminoadipate adenylate

> <Canonical_Smiles>
N[C@@H](CCCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
3506

> <Molecular_Formula>
C16H23N6O10P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.121331

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.0241    0.0897    0.0000 C   0  0
   -1.3207    0.0897    0.0000 C   0  0
   -0.0241   -0.6621    0.0000 N   0  0
    0.9724    1.0931    0.0000 C   0  0
   -1.3207   -0.6621    0.0000 N   0  0
   -0.6724   -1.0379    0.0000 C   0  0
    2.3897    1.0931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  6  2  0
M  END
> <Source_Id>
C05562

> <Synonyms>
Imidazole-4-methanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imidazole-4-methanol

> <Canonical_Smiles>
OCc1cnc[nH]1

> <MMDid>
3507

> <Molecular_Formula>
C4H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.048013

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.6000    0.5103    0.0000 C   0  0
   -0.6000   -0.7621    0.0000 N   0  0
   -2.8069    0.5103    0.0000 C   0  0
    0.7552    0.8828    0.0000 C   0  0
   -1.7035   -1.4034    0.0000 C   0  0
   -2.8069   -0.7621    0.0000 N   0  0
   -3.8069    1.5103    0.0000 O   0  0
    1.9655    0.1793    0.0000 C   0  0
   -1.7138   -2.6759    0.0000 O   0  0
    3.3241    0.5448    0.0000 C   0  0
    4.3103   -0.4414    0.0000 O   0  0
    3.6793    1.9069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  5  6  1  0
M  END
> <Source_Id>
C05565
HMDB01212
HYDANTOIN-5-PROPIONATE

> <Synonyms>
Hydantoin-5-propionate
 Hydantoin-propionate
Hydantoin-5-propionic acid
hydantoin-5-propionate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydantoin-5-propionate

> <Canonical_Smiles>
OC(=O)CCC1NC(=O)NC1=O

> <MMDid>
3508

> <Molecular_Formula>
C6H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.048408

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -1.3724    0.0414    0.0000 C   0  0
   -0.1517    0.7552    0.0000 C   0  0
   -2.6724    0.0414    0.0000 C   0  0
   -1.3724   -0.7069    0.0000 N   0  0
    1.0724    0.0448    0.0000 C   0  0
   -2.6724   -0.7069    0.0000 N   0  0
   -2.0241   -1.0828    0.0000 C   0  0
    2.3000    0.7586    0.0000 C   0  0
    1.0690   -1.3724    0.0000 O   0  0
    3.5276    0.0552    0.0000 O   0  0
    2.2931    2.1759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  6  7  2  0
M  END
> <Source_Id>
C05568

> <Synonyms>
Imidazole lactate
 Imidazole lactic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imidazole lactate

> <Canonical_Smiles>
OC(Cc1cnc[nH]1)C(=O)O

> <MMDid>
3509

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    9.6648   -4.6217    0.0000 C   0  0
    8.9572   -4.2141    0.0000 C   0  0
    9.6648   -5.3638    0.0000 C   0  0
   10.9517   -4.6217    0.0000 N   0  0
    8.2461   -4.6217    0.0000 C   0  0  1  0  0  0
   10.3069   -5.7328    0.0000 N   0  0
   10.9517   -5.3638    0.0000 C   0  0
    7.5419   -4.2141    0.0000 C   0  0
    8.2461   -5.4397    0.0000 N   0  3
    6.8309   -4.6217    0.0000 O   0  0
    7.5419   -3.3927    0.0000 O   0  0
    7.5275   -5.8522    0.0000 C   0  0
    8.9647   -5.8522    0.0000 C   0  0
    8.2492   -6.2678    0.0000 C   0  0
   11.5942   -5.7340    0.0000 S   0  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
  1  2  1  0
  9 13  1  0
  1  3  2  0
  9 14  1  0
  1  4  1  0
  7 15  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C05570

> <Synonyms>
Ergothioneine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergothioneine

> <Canonical_Smiles>
C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O

> <MMDid>
3510

> <Molecular_Formula>
C9H16N3O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
230.096872

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   12.2482   -6.3842    0.0000 C   0  0
   11.5405   -5.9807    0.0000 C   0  0
   12.2482   -7.1263    0.0000 C   0  0
   13.5350   -6.3842    0.0000 N   0  0
   10.8294   -6.3842    0.0000 C   0  0
   12.8861   -7.4953    0.0000 N   0  0
   13.5350   -7.1263    0.0000 C   0  0
   10.1253   -5.9807    0.0000 C   0  0
    9.4142   -6.3842    0.0000 O   0  0
   10.1253   -5.1594    0.0000 O   0  0
   14.1775   -7.4965    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  6  7  1  0
  7 11  1  0
M  END
> <Source_Id>
C05571

> <Synonyms>
Thiourocanic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiourocanic acid

> <Canonical_Smiles>
OC(=O)\C=C\c1c[nH]c(S)n1

> <MMDid>
3511

> <Molecular_Formula>
C6H6N2O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.014999

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.0931    1.0931    0.0000 C   0  0
   -0.4621   -0.2724    0.0000 C   0  0
   -0.0897    2.5103    0.0000 C   0  0
    1.3207    1.0931    0.0000 O   0  0
    0.2448   -1.4966    0.0000 C   0  0
    0.9103    3.5138    0.0000 N   0  0
   -1.0931    3.5138    0.0000 O   0  0
   -0.1241   -2.8655    0.0000 C   0  0
   -1.4897   -3.2310    0.0000 O   0  0
    0.8759   -3.8655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05572
4-OXOGLUTARAMATE

> <Synonyms>
4-Oxoglutaramate
 4-Ketoglutaramate
4-oxoglutaramate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Oxoglutaramate

> <Canonical_Smiles>
NC(=O)C(=O)CCC(=O)O

> <MMDid>
3512

> <Molecular_Formula>
C5H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.037509

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.8690    1.1586    0.0000 C   0  0
   -0.2586    0.1276    0.0000 C   0  0
    0.0379    2.3586    0.0000 C   0  0
    0.7414   -1.0966    0.0000 C   0  0
   -1.5517    0.1172    0.0000 N   0  0
    1.2034    3.3276    0.0000 O   0  0
   -0.8034    3.2414    0.0000 O   0  0
   -0.0483   -2.3034    0.0000 C   0  0
   -0.9759   -3.5414    0.0000 O   0  0
    0.7862   -3.3897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05574

> <Synonyms>
Isoglutamate
 Isoglutamic acid
 3-Aminopentanedioic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoglutamate

> <Canonical_Smiles>
NC(CC(=O)O)CC(=O)O

> <MMDid>
3513

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    5.2648   -7.2092    0.0000 C   0  0
    4.5613   -6.8057    0.0000 C   0  0
    5.2648   -7.9471    0.0000 C   0  0
    6.5475   -7.2092    0.0000 N   0  0
    3.8544   -7.2092    0.0000 C   0  0  1  0  0  0
    5.9027   -8.3161    0.0000 N   0  0
    6.5475   -7.9471    0.0000 C   0  0
    3.1544   -6.8057    0.0000 C   0  0
    3.8544   -8.0230    0.0000 N   0  3
    2.4475   -7.2092    0.0000 O   0  0
    3.1544   -5.9885    0.0000 O   0  0
    3.1400   -8.4355    0.0000 C   0  0
    4.5689   -8.4355    0.0000 C   0  0
    3.8575   -8.8470    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
  1  2  1  0
  9 13  1  0
  1  3  2  0
  9 14  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C05575

> <Synonyms>
Hercynine
 Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hercynine

> <Canonical_Smiles>
C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
3514

> <Molecular_Formula>
C9H16N3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
198.124801

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.5931   -0.0241    0.0000 C   0  0
   -0.1034   -1.2552    0.0000 C   0  0
   -0.1276    1.1966    0.0000 C   0  0
    2.0035   -0.0207    0.0000 C   0  0
   -1.5207   -1.2655    0.0000 C   0  0
   -1.5448    1.1828    0.0000 C   0  0
    3.4207   -0.0207    0.0000 C   0  0
    2.0000    1.3966    0.0000 O   0  0
   -2.2414   -0.0483    0.0000 C   0  0
   -2.2379   -2.4897    0.0000 O   0  0
    3.4172    1.3966    0.0000 O   0  0
   -3.6586   -0.0483    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C05576
HMDB00318
C05576
M_34dhoxpeg_c

> <Synonyms>
3,4-Dihydroxyphenylethyleneglycol
3,4-Dihydroxyphenylglycol
3,4-Dihydroxyphenylethyleneglycol
3,4-Dihydroxyphenylethyleneglycol

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxyphenylethyleneglycol

> <Canonical_Smiles>
OCC(O)c1ccc(O)c(O)c1

> <MMDid>
3515

> <Molecular_Formula>
C8H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.05791

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.5931   -0.0241    0.0000 C   0  0
   -0.1034   -1.2552    0.0000 C   0  0
   -0.1276    1.1966    0.0000 C   0  0
    2.0035   -0.0207    0.0000 C   0  0
   -1.5207   -1.2655    0.0000 C   0  0
   -1.5448    1.1828    0.0000 C   0  0
    3.4207   -0.0207    0.0000 C   0  0
    2.0000    1.3966    0.0000 O   0  0
   -2.2414   -0.0483    0.0000 C   0  0
   -2.2379   -2.4897    0.0000 O   0  0
    3.4172    1.3966    0.0000 O   0  0
   -3.6586   -0.0483    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C05577
HMDB06242
C05577
M_34dhmald_c

> <Synonyms>
3,4-Dihydroxymandelaldehyde
3,4-Dihydroxymandelaldehyde
3,4-Dihydroxymandelaldehyde
3,4-Dihydroxymandelaldehyde

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxymandelaldehyde

> <Canonical_Smiles>
OC(C=O)c1ccc(O)c(O)c1

> <MMDid>
3516

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.5207    0.4138    0.0000 C   0  0
    0.5172   -0.4138    0.0000 C   0  0
   -0.1897    0.8276    0.0000 C   0  0
    1.3069    0.6655    0.0000 C   0  0
   -0.1897   -0.8241    0.0000 C   0  0
    1.3035   -0.6724    0.0000 N   0  0
   -0.9069    0.4138    0.0000 C   0  0
    1.7931   -0.0034    0.0000 C   0  0
   -0.9069   -0.4103    0.0000 C   0  0
   -1.6207    0.8276    0.0000 O   0  0
   -1.6207   -0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C05578
HMDB04058
C05578
DB01811

> <Synonyms>
5,6-Dihydroxyindole
 DHI
5,6-Dihydroxyindole
5,6-Dihydroxyindole
3h-Indole-5,6-Diol

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
5,6-Dihydroxyindole

> <Canonical_Smiles>
Oc1cc2cc[nH]c2cc1O

> <MMDid>
3517

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    5.5082  -11.6904    0.0000 C   0  0
    5.5047  -12.5180    0.0000 C   0  0
    4.7978  -11.2766    0.0000 C   0  0
    6.2944  -11.4387    0.0000 C   0  0
    4.7978  -12.9283    0.0000 C   0  0
    6.2910  -12.7766    0.0000 N   0  0
    4.0806  -11.6904    0.0000 C   0  0
    6.7806  -12.1076    0.0000 C   0  0
    4.0806  -12.5145    0.0000 C   0  0
    3.3668  -11.2766    0.0000 O   0  0
    3.3668  -12.9283    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  2  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C05579
HMDB06779
C05579

> <Synonyms>
Indole-5,6-quinone
Indole-5,6-quinone
Indole-5,6-quinone

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Indole-5,6-quinone

> <Canonical_Smiles>
O=C1C=C2NC=CC2=CC1=O

> <MMDid>
3518

> <Molecular_Formula>
C8H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.032029

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.2414    0.0448    0.0000 C   0  0
   -0.4862   -1.1690    0.0000 C   0  0
   -0.4448    1.2828    0.0000 C   0  0
    1.6586    0.0483    0.0000 C   0  0
   -1.9000   -1.1483    0.0000 C   0  0
   -1.8586    1.3035    0.0000 C   0  0
    3.0724    0.0483    0.0000 C   0  0
    1.6517    1.4655    0.0000 O   0  0
   -2.5862    0.0862    0.0000 C   0  0
   -2.9069   -2.1483    0.0000 O   0  0
    3.7828   -1.1759    0.0000 O   0  0
    3.7828    1.2759    0.0000 O   0  0
   -4.0069    0.0862    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
  6  9  2  0
M  END
> <Source_Id>
C05580
C07470
HMDB01866

> <Synonyms>
3,4-Dihydroxymandelate
Dihydroxymandelic acid
 3,4-Dihydroxymandelic acid
3,4-Dihydroxymandelic acid

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxymandelate

> <Canonical_Smiles>
OC(C(=O)O)c1ccc(O)c(O)c1

> <MMDid>
3519

> <Molecular_Formula>
C8H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.037175

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -1.0345   -0.9310    0.0000 C   0  0
    0.3793   -0.9069    0.0000 C   0  0
   -1.7586    0.2862    0.0000 C   0  0
   -2.0414   -1.9276    0.0000 O   0  0
    1.0690    0.3276    0.0000 C   0  0
   -1.0690    1.5207    0.0000 C   0  0
   -3.1793    0.2897    0.0000 O   0  0
   -3.4103   -2.2897    0.0000 C   0  0
    0.3448    1.5448    0.0000 C   0  0
    2.2931    1.0448    0.0000 C   0  0
    3.5172    0.3345    0.0000 C   0  0
    4.8862    0.7034    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
  6  9  1  0
M  END
> <Source_Id>
C05581
HMDB05175
C05581
M_3mox4hpac_c

> <Synonyms>
3-Methoxy-4-hydroxyphenylacetaldehyde
Homovanillin
3-Methoxy-4-hydroxyphenylacetaldehyde
3-Methoxy-4-hydroxyphenylacetaldehyde

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxyphenylacetaldehyde

> <Canonical_Smiles>
COc1cc(CC=O)ccc1O

> <MMDid>
3520

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.8103    0.3862    0.0000 C   0  0
    0.1207   -0.8517    0.0000 C   0  0
    0.0862    1.6000    0.0000 C   0  0
    2.0345    1.1000    0.0000 C   0  0
   -1.2931   -0.8724    0.0000 C   0  0
   -1.3276    1.5793    0.0000 C   0  0
    3.2586    0.3931    0.0000 C   0  0
   -2.0172    0.3414    0.0000 C   0  0
   -2.3000   -1.8690    0.0000 O   0  0
    3.2586   -1.0207    0.0000 O   0  0
    4.4828    1.1000    0.0000 O   0  0
   -3.4379    0.3483    0.0000 O   0  0
   -3.6690   -2.2310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  6  8  2  0
M  END
> <Source_Id>
C05582
C06045
HMDB00118
CPD-7651

> <Synonyms>
Homovanillate
 Homovanillic acid
3-Methoxy-4-hydroxyphenylacetate
Homovanillic acid
homovanillate

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Homovanillate

> <Canonical_Smiles>
COc1cc(CC(=O)O)ccc1O

> <MMDid>
3521

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.9034    0.1138    0.0000 C   0  0
    0.2138   -1.1241    0.0000 C   0  0
    2.1276    0.8276    0.0000 C   0  0
    0.1793    1.3276    0.0000 C   0  0
   -1.2000   -1.1448    0.0000 C   0  0
    3.3517    0.1207    0.0000 C   0  0
    2.1241    2.2448    0.0000 O   0  0
   -1.2345    1.3069    0.0000 C   0  0
   -1.9241    0.0690    0.0000 C   0  0
   -2.2069   -2.1414    0.0000 O   0  0
    4.5793    0.8276    0.0000 O   0  0
   -3.3414    0.0759    0.0000 O   0  0
   -3.5759   -2.5035    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
  8  9  2  0
M  END
> <Source_Id>
C05583
HMDB04061
C05583
M_3m4hpga_c

> <Synonyms>
3-Methoxy-4-hydroxyphenylglycolaldehyde
3-Methoxy-4-hydroxyphenylglycolaldehyde
3-Methoxy-4-hydroxyphenylglycolaldehyde
3-Methoxy-4-hydroxyphenylglycolaldehyde

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxyphenylglycolaldehyde

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)C=O

> <MMDid>
3522

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.6655    0.2069    0.0000 C   0  0
   -0.0241   -1.0310    0.0000 C   0  0
    1.8897    0.9207    0.0000 C   0  0
   -0.0586    1.4207    0.0000 C   0  0
   -1.4414   -1.0517    0.0000 C   0  0
    3.1138    0.2138    0.0000 C   0  0
    1.8828    2.3379    0.0000 O   0  0
   -1.4724    1.4000    0.0000 C   0  0
   -2.1621    0.1621    0.0000 C   0  0
   -2.4448   -2.0483    0.0000 O   0  0
    3.1138   -1.2000    0.0000 O   0  0
    4.3379    0.9207    0.0000 O   0  0
   -3.5828    0.1655    0.0000 O   0  0
   -3.8172   -2.4138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
 10 14  1  0
  8  9  2  0
M  END
> <Source_Id>
C05584

> <Synonyms>
3-Methoxy-4-hydroxymandelate
 Vanillylmandelic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxymandelate

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)C(=O)O

> <MMDid>
3523

> <Molecular_Formula>
C9H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.052825

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.7517   -0.0759    0.0000 C   0  0
    0.0000    1.1241    0.0000 C   0  0
    0.0862   -1.3276    0.0000 C   0  0
    2.1655   -0.0724    0.0000 C   0  0
   -1.4138    1.0724    0.0000 C   0  0
    0.9483    2.3345    0.0000 O   0  0
   -1.3276   -1.3793    0.0000 C   0  0
    3.1655    0.9310    0.0000 O   0  0
   -2.0759   -0.1793    0.0000 C   0  0
   -2.3034   -2.4241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  7 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C05585
HMDB04062
C05585

> <Synonyms>
Gentisate aldehyde
Gentisate aldehyde
Gentisate aldehyde

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Gentisate aldehyde

> <Canonical_Smiles>
Oc1ccc(O)c(C=O)c1

> <MMDid>
3524

> <Molecular_Formula>
C7H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.031695

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -1.0069   -0.9690    0.0000 C   0  0
    0.4069   -0.9138    0.0000 C   0  0
   -1.7552    0.2310    0.0000 C   0  0
   -1.9828   -2.0103    0.0000 O   0  0
    1.0724    0.3379    0.0000 C   0  0
   -1.0931    1.4828    0.0000 C   0  0
   -3.1759    0.2345    0.0000 O   0  0
   -3.3552   -2.3759    0.0000 C   0  0
    0.3207    1.5345    0.0000 C   0  0
    2.2966    1.0517    0.0000 C   0  0
    3.5207    0.3414    0.0000 C   0  0
    4.7448    1.0552    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C05587
HMDB00022
CPD-7650

> <Synonyms>
3-Methoxytyramine
3-Methoxytyramine
3-methoxytyramine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methoxytyramine

> <Canonical_Smiles>
COc1cc(CCN)ccc1O

> <MMDid>
3525

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   15.1900   -5.8800    0.0000 C   0  0
   16.4024   -5.1800    0.0000 C   0  0
   17.6149   -5.8800    0.0000 C   0  0
   18.8273   -5.1800    0.0000 N   0  0
   20.0397   -5.8800    0.0000 C   0  0
   13.9776   -5.1800    0.0000 C   0  0
   12.7651   -5.8800    0.0000 C   0  0
   12.7651   -7.2800    0.0000 C   0  0
   13.9776   -7.9800    0.0000 C   0  0
   15.1900   -7.2800    0.0000 C   0  0
   11.5340   -7.9910    0.0000 O   0  0
   16.4024   -3.7802    0.0000 O   0  0
   11.5340   -5.1690    0.0000 O   0  0
   10.3288   -5.8647    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  8 11  1  0
  2 12  1  0
  7 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C05588
HMDB04063

> <Synonyms>
L-Metanephrine
Metanephrine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Metanephrine

> <Canonical_Smiles>
CNCC(O)c1ccc(O)c(OC)c1

> <MMDid>
3526

> <Molecular_Formula>
C10H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.105194

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.9103    0.1414    0.0000 C   0  0
    0.2483   -1.1103    0.0000 C   0  0
    2.1345    0.8552    0.0000 C   0  0
    0.1586    1.3379    0.0000 C   0  0
   -1.1724   -1.1655    0.0000 C   0  0
    3.3552    0.1448    0.0000 C   0  0
    2.1276    2.2724    0.0000 O   0  0
   -1.2586    1.2862    0.0000 C   0  0
   -1.9207    0.0345    0.0000 C   0  0
   -2.3069   -2.1207    0.0000 O   0  0
    4.5862    0.8586    0.0000 N   0  0
   -3.3414    0.0379    0.0000 O   0  0
   -3.5207   -2.5724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
  8  9  2  0
M  END
> <Source_Id>
C05589
HMDB00819

> <Synonyms>
L-Normetanephrine
Normetanephrine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Normetanephrine

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)CN

> <MMDid>
3527

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.8276   -0.5207    0.0000 C   0  0
    0.4690    0.8586    0.0000 C   0  0
    2.6931   -0.8517    0.0000 C   0  0
   -0.6724   -1.3172    0.0000 C   0  0
   -0.9483    0.8586    0.0000 C   0  0
    3.9172   -0.1379    0.0000 C   0  0
   -2.2034   -1.3207    0.0000 C   0  0
   -2.1310    1.3966    0.0000 C   0  0
    5.1483   -0.8414    0.0000 O   0  0
    3.9138    1.2793    0.0000 O   0  0
   -2.7828   -0.1345    0.0000 O   0  0
   -2.7897   -2.5897    0.0000 O   0  0
   -2.2586    2.6897    0.0000 O   0  0
   -3.1897    0.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  2  0
M  END
> <Source_Id>
C05592

> <Synonyms>
3-Carboxymethylmuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Carboxymethylmuconate

> <Canonical_Smiles>
OC(=O)C\C(=C\C(=O)O)\C=C\C(=O)O

> <MMDid>
3528

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.2500   -8.5917    0.0000 C   0  0
    0.2500   -9.4208    0.0000 C   0  0
    0.9704   -9.8333    0.0000 C   0  0
    1.6865   -9.4208    0.0000 C   0  0
    1.6865   -8.5917    0.0000 C   0  0
    0.9704   -8.1750    0.0000 C   0  0
   -0.4684   -8.1746    0.0000 O   0  0
    2.4055   -8.1755    0.0000 C   0  0
    3.1238   -8.5927    0.0000 C   0  0
    3.8428   -8.1766    0.0000 O   0  0
    3.1232   -9.4219    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C05593
HMDB00440

> <Synonyms>
3-Hydroxyphenylacetate
3-Hydroxyphenylacetic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1cccc(O)c1

> <MMDid>
3529

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.8448    0.1655    0.0000 C   0  0
    0.1379   -1.0655    0.0000 C   0  0
    2.2586    0.1690    0.0000 C   0  0
    0.1345    1.3897    0.0000 C   0  0
   -1.2759   -1.0690    0.0000 C   0  0
    3.6759    0.1690    0.0000 C   0  0
    2.2552    1.5828    0.0000 O   0  0
   -1.2793    1.3828    0.0000 C   0  0
   -1.9862    0.1552    0.0000 C   0  0
   -1.9897   -2.2897    0.0000 O   0  0
    4.0379    1.5379    0.0000 O   0  0
   -3.4034    0.1586    0.0000 O   0  0
   -3.4069   -2.2862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
  8  9  2  0
M  END
> <Source_Id>
C05594
HMDB01490
C05594

> <Synonyms>
3-Methoxy-4-hydroxyphenylethyleneglycol
Vanylglycol
3-Methoxy-4-hydroxyphenylethyleneglycol

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxyphenylethyleneglycol

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)CO

> <MMDid>
3530

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -1.0483    1.3035    0.0000 C   0  0
   -0.2379    1.3035    0.0000 C   0  0
   -1.4517    0.5966    0.0000 C   0  0
   -1.4552    2.0035    0.0000 C   0  0
    0.2621    0.7483    0.0000 C   0  0
   -2.2655    0.5966    0.0000 C   0  0
   -2.2690    2.0000    0.0000 C   0  0
    1.1759    0.4897    0.0000 N   0  0
    0.8793    1.6035    0.0000 O   0  0
   -2.6759    1.2966    0.0000 C   0  0
    1.1724   -0.3207    0.0000 C   0  0
   -3.4897    1.3000    0.0000 O   0  0
    0.9655   -1.1103    0.0000 C   0  0
    1.9862   -0.3207    0.0000 C   0  0
    1.1690   -1.8966    0.0000 C   0  0
    2.3966   -1.0276    0.0000 O   0  0
    2.3966    0.3828    0.0000 O   0  0
    0.9621   -2.6793    0.0000 C   0  0
    1.3655   -3.3862    0.0000 O   0  0
    0.1690   -2.8931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
  7 10  2  0
M  END
> <Source_Id>
C05595
HMDB06061

> <Synonyms>
4-Hydroxyphenylacetylglutamic acid
 p-Hydroxyphenylacetylglutamic acid
 4-Hydroxyphenylacetylglutamate
 p-Hydroxyphenylacetylglutamate
4-Hydroxyphenylacetylglutamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylacetylglutamic acid

> <Canonical_Smiles>
OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(=O)O

> <MMDid>
3531

> <Molecular_Formula>
C13H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.089939

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -1.2862    0.8793    0.0000 C   0  0
    0.1310    0.8828    0.0000 C   0  0
   -1.9897   -0.3483    0.0000 C   0  0
   -1.9931    2.1034    0.0000 C   0  0
    0.9966   -0.0862    0.0000 C   0  0
   -3.4034   -0.3517    0.0000 C   0  0
   -3.4103    2.1000    0.0000 C   0  0
    2.5793   -0.5345    0.0000 N   0  0
    2.0586    1.4034    0.0000 O   0  0
   -4.1138    0.8724    0.0000 C   0  0
    2.5759   -1.9483    0.0000 C   0  0
   -5.5345    0.8759    0.0000 O   0  0
    3.9931   -1.9483    0.0000 C   0  0
    4.7000   -3.1759    0.0000 O   0  0
    4.7000   -0.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 10  2  0
M  END
> <Source_Id>
C05596
HMDB00735

> <Synonyms>
4-Hydroxyphenylacetylglycine
 p-Hydroxyphenylacetylglycine
Hydroxyphenylacetylglycine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylacetylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)Cc1ccc(O)cc1

> <MMDid>
3532

> <Molecular_Formula>
C10H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.068809

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    1.7207   -0.4448    0.0000 C   0  0
    1.7241    0.9724    0.0000 N   0  0
    1.3517   -1.8103    0.0000 C   0  0
    3.1379   -0.4448    0.0000 C   0  0
    0.1414    1.4172    0.0000 C   0  0
    1.7172   -3.1759    0.0000 C   0  0
    3.8448   -1.6690    0.0000 O   0  0
    3.8448    0.7828    0.0000 O   0  0
   -0.7276    2.3897    0.0000 C   0  0
    1.2034    2.9103    0.0000 O   0  0
    1.3483   -4.5448    0.0000 C   0  0
   -2.1414    2.3862    0.0000 C   0  0
    2.0517   -5.7690    0.0000 N   0  0
   -0.0207   -4.9069    0.0000 O   0  0
   -2.8448    1.1586    0.0000 C   0  0
   -2.8517    3.6103    0.0000 C   0  0
   -4.2621    1.1517    0.0000 C   0  0
   -4.2655    3.6069    0.0000 C   0  0
   -4.9690    2.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
M  END
> <Source_Id>
C05597

> <Synonyms>
Phenylacetylglutamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylacetylglutamine

> <Canonical_Smiles>
NC(=O)CCC(NC(=O)Cc1ccccc1)C(=O)O

> <MMDid>
3533

> <Molecular_Formula>
C13H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.111008

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -1.6793    0.9414    0.0000 C   0  0
   -0.2655    0.9448    0.0000 C   0  0
   -2.3862   -0.2862    0.0000 C   0  0
   -2.3897    2.1655    0.0000 C   0  0
    0.6000   -0.0241    0.0000 C   0  0
   -3.8000   -0.2897    0.0000 C   0  0
   -3.8034    2.1621    0.0000 C   0  0
    2.1862   -0.4690    0.0000 N   0  0
    1.6621    1.4655    0.0000 O   0  0
   -4.5103    0.9345    0.0000 C   0  0
    2.1793   -1.8862    0.0000 C   0  0
    3.5966   -1.8862    0.0000 C   0  0
    4.3035   -3.1138    0.0000 O   0  0
    4.3035   -0.6586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 10  2  0
M  END
> <Source_Id>
C05598
HMDB00821

> <Synonyms>
Phenylacetylglycine
Phenylacetylglycine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phenylacetylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)Cc1ccccc1

> <MMDid>
3534

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.5966   -0.1379    0.0000 C   0  0
   -0.1241    0.2759    0.0000 C   0  0
    1.3138    0.2793    0.0000 C   0  0
   -0.8379   -0.1414    0.0000 C   0  0
    2.0310   -0.1310    0.0000 C   0  0
    1.3138    1.1035    0.0000 O   0  0
   -1.5517    0.2690    0.0000 C   0  0
    2.7414    0.2828    0.0000 O   0  0
    2.0310   -0.9552    0.0000 O   0  0
   -2.2655   -0.1448    0.0000 C   0  0
   -2.9828    0.2655    0.0000 O   0  0
   -2.2621   -0.9690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C05600

> <Synonyms>
2-Hydroxyhepta-2,4-dienedioate
 2-Hydroxyhepta-2,4-diene-1,7-dioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyhepta-2,4-dienedioate

> <Canonical_Smiles>
OC(=O)C\C=C\C=C(/O)\C(=O)O

> <MMDid>
3535

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.6000   -0.2241    0.0000 C   0  0
   -0.1103    0.1862    0.0000 C   0  0
    1.3172    0.1897    0.0000 C   0  0
   -0.8276   -0.2276    0.0000 C   0  0
   -0.0793    1.0586    0.0000 O   0  0
    2.0345   -0.2207    0.0000 C   0  0
    1.3172    1.0138    0.0000 O   0  0
   -1.5448    0.1793    0.0000 C   0  0
    2.7517    0.1931    0.0000 O   0  0
    2.0379   -1.0448    0.0000 O   0  0
   -2.2621   -0.2310    0.0000 C   0  0
   -2.9759    0.1828    0.0000 O   0  0
   -2.2621   -1.0552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C05601
CPD-804
LMFA01170052

> <Synonyms>
4-Hydroxy-2-oxo-heptanedioate
 4-Hydroxy-2-ketopimelate
 4-Hydroxy-2-oxoheptanedioic acid
4-hydroxy-2-ketopimelate
LMFA01170052

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxy-2-oxo-heptanedioate

> <Canonical_Smiles>
OC(CCC(=O)O)CC(=O)C(=O)O

> <MMDid>
3536

> <Molecular_Formula>
C7H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.04774

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   -0.1000    0.4172    0.0000 C   0  0
   -0.1034   -0.4103    0.0000 C   0  0
    0.6897    0.6690    0.0000 C   0  0
   -0.8103    0.8276    0.0000 C   0  0
    0.6828   -0.6690    0.0000 N   0  0
   -0.8103   -0.8207    0.0000 C   0  0
    1.1724   -0.0034    0.0000 C   0  0  2  0  0  0
   -1.5276    0.4172    0.0000 C   0  0
   -1.5276   -0.4103    0.0000 C   0  0
    1.9966   -0.0069    0.0000 C   0  0
   -2.2414    0.8276    0.0000 O   0  0
   -2.2414   -0.8207    0.0000 O   0  0
    2.4069   -0.7207    0.0000 O   0  0
    2.4138    0.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
  5  7  1  0
  8  9  2  0
M  END
> <Source_Id>
C05604
HMDB04067

> <Synonyms>
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole
 Leucodopachrome
Leucodopachrome

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Carboxy-2,3-dihydro-5,6-dihydroxyindole

> <Canonical_Smiles>
OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1

> <MMDid>
3537

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   19.5300  -18.2700    0.0000 C   0  0
   19.5300  -19.6700    0.0000 C   0  0
   20.7424  -20.3700    0.0000 C   0  0
   21.9549  -19.6700    0.0000 C   0  0
   21.9549  -18.2700    0.0000 C   0  0
   20.7424  -17.5700    0.0000 C   0  0
   20.7424  -16.1702    0.0000 C   0  0
   21.9380  -15.4798    0.0000 C   0  0  1  0  0  0
   23.1252  -16.1652    0.0000 O   0  0
   21.9382  -14.0703    0.0000 C   0  0
   23.1295  -13.3824    0.0000 O   0  0
   20.7047  -13.3578    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C05607
HMDB00748

> <Synonyms>
Phenyllactate
 (R)-Phenyllactate
L-3-Phenyllactic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phenyllactate

> <Canonical_Smiles>
O[C@H](Cc1ccccc1)C(=O)O

> <MMDid>
3538

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   34.6557  -17.9230    0.0000 C   0  0
   34.6557  -19.3276    0.0000 C   0  0
   35.8722  -20.0299    0.0000 C   0  0
   37.0887  -19.3276    0.0000 C   0  0
   37.0887  -17.9230    0.0000 C   0  0
   35.8722  -17.2206    0.0000 C   0  0
   38.3239  -20.0410    0.0000 O   0  0
   33.4393  -17.2206    0.0000 C   0  0
   32.2398  -17.9133    0.0000 C   0  0
   31.0485  -17.2255    0.0000 C   0  0
   31.0485  -15.8255    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
M  END
> <Source_Id>
C05608

> <Synonyms>
4-Hydroxycinnamyl aldehyde
 p-Coumaraldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxycinnamyl aldehyde

> <Canonical_Smiles>
Oc1ccc(\C=C\C=O)cc1

> <MMDid>
3539

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   23.1700  -20.0200    0.0000 C   0  0
   23.1700  -21.4200    0.0000 C   0  0
   24.3824  -22.1200    0.0000 C   0  0
   25.5949  -21.4200    0.0000 C   0  0
   25.5949  -20.0200    0.0000 C   0  0
   24.3824  -19.3200    0.0000 C   0  0
   26.8260  -19.3090    0.0000 O   0  0
   26.8260  -17.9090    0.0000 C   0  0
   24.3824  -23.5198    0.0000 O   0  0
   23.1532  -24.2297    0.0000 C   0  0
   26.8260  -22.1310    0.0000 O   0  0
   21.9576  -19.3200    0.0000 C   0  0
   20.7621  -20.0104    0.0000 C   0  0
   19.5747  -19.3249    0.0000 C   0  0
   19.5747  -17.9249    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  4 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
M  END
> <Source_Id>
C05610

> <Synonyms>
Sinapoyl aldehyde
 Sinapaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinapoyl aldehyde

> <Canonical_Smiles>
COc1cc(\C=C\C=O)cc(OC)c1O

> <MMDid>
3540

> <Molecular_Formula>
C11H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07356

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.2862    0.1655    0.0000 C   0  0
   -0.2862   -0.6586    0.0000 C   0  0
   -1.0000    0.5793    0.0000 C   0  0
    0.4276    0.5759    0.0000 C   0  0
   -1.0000   -1.0724    0.0000 C   0  0
   -1.7138    0.1655    0.0000 C   0  0
    1.1414    0.1655    0.0000 O   0  0
   -1.7138   -0.6586    0.0000 C   0  0
    1.8586    0.5759    0.0000 C   0  0
    2.5724    0.1621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  2  0
  6  8  2  0
M  END
> <Source_Id>
C05613
DB04569

> <Synonyms>
Benzylformate
Formic Acid Benzyl Ester

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzylformate

> <Canonical_Smiles>
O=COCc1ccccc1

> <MMDid>
3541

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.5448   -0.5414    0.0000 C   0  0
    0.5448    0.2862    0.0000 C   0  0
   -0.1724   -0.9552    0.0000 C   0  0
    1.2621   -0.9552    0.0000 O   0  0
   -0.1724    0.7034    0.0000 C   0  0
   -0.8931   -0.5414    0.0000 C   0  0
   -0.1724   -1.7828    0.0000 O   0  0
    2.0828   -0.9552    0.0000 C   0  0
   -0.8931    0.2862    0.0000 C   0  0
   -0.1724    1.5345    0.0000 C   0  0
   -1.6103   -0.9552    0.0000 O   0  0
    0.5483    1.9448    0.0000 O   0  0
   -0.8897    1.9483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
 10 13  2  0
  6  9  2  0
M  END
> <Source_Id>
C05616

> <Synonyms>
3-O-Methylgallate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-Methylgallate

> <Canonical_Smiles>
COc1cc(cc(O)c1O)C(=O)O

> <MMDid>
3542

> <Molecular_Formula>
C8H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.037175

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.6828    0.3931    0.0000 C   0  0
   -0.5448    1.1172    0.0000 C   0  0
    0.6828   -1.0241    0.0000 C   0  0
    1.9103    1.0793    0.0000 O   0  0
   -1.7759    0.3931    0.0000 C   0  0
   -0.5448    2.5345    0.0000 O   0  0
   -0.5448   -1.7517    0.0000 C   0  0
    1.9103   -1.7172    0.0000 Cl  0  0
   -1.7759   -1.0241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C05618

> <Synonyms>
3-Chlorocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chlorocatechol

> <Canonical_Smiles>
Oc1cccc(Cl)c1O

> <MMDid>
3543

> <Molecular_Formula>
C6H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.99780771

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   20.5800  -20.3000    0.0000 C   0  0
   20.5800  -21.7000    0.0000 C   0  0
   21.7924  -22.4000    0.0000 C   0  0
   23.0049  -21.7000    0.0000 C   0  0
   23.0049  -20.3000    0.0000 C   0  0
   21.7924  -19.6000    0.0000 C   0  0
   24.2360  -19.5890    0.0000 O   0  0
   24.2360  -18.1890    0.0000 C   0  0
   24.2360  -22.4110    0.0000 O   0  0
   21.7924  -23.7998    0.0000 O   0  0
   19.3676  -19.6000    0.0000 C   0  0
   18.1721  -20.2904    0.0000 C   0  0
   16.9847  -19.6049    0.0000 C   0  0
   15.7935  -20.2929    0.0000 O   0  0
   16.9845  -18.2002    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  3 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C05619

> <Synonyms>
5-Hydroxyferulate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyferulate

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)cc(O)c1O

> <MMDid>
3544

> <Molecular_Formula>
C10H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.052825

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.4345    0.3034    0.0000 C   0  0  1  0  0  0
   -0.1483    0.8000    0.0000 C   0  0
    0.4345   -0.4414    0.0000 N   0  0
    1.1448    0.5552    0.0000 C   0  0
   -0.7931    0.4172    0.0000 C   0  0
    1.0828   -0.8207    0.0000 C   0  0
    1.7552    0.1172    0.0000 O   0  0
    1.1552    1.2379    0.0000 O   0  0
   -0.7931   -0.3345    0.0000 C   0  0
   -1.4414    0.8000    0.0000 C   0  0
    1.0793   -1.5690    0.0000 C   0  0
    1.7310   -0.4448    0.0000 O   0  0
   -1.4414   -0.7103    0.0000 C   0  0
   -2.1034    0.4172    0.0000 C   0  0
   -2.1034   -0.3345    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  2  0
 10 14  1  0
 13 15  1  0
 14 15  2  0
M  END
> <Source_Id>
C05620

> <Synonyms>
N-Acetyl-D-phenylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-phenylalanine

> <Canonical_Smiles>
CC(=O)N[C@H](Cc1ccccc1)C(=O)O

> <MMDid>
3545

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910582D

 46 50  0  0  1  0            999 V2000
    2.1379   -0.7207    0.0000 C   0  0
    2.1069   -1.5517    0.0000 C   0  0
    2.8724   -0.3345    0.0000 O   0  0
    1.4414   -0.2793    0.0000 C   0  0
    2.8069   -1.9897    0.0000 C   0  0
    1.3828   -1.9379    0.0000 C   0  0
    3.5759   -0.7793    0.0000 C   0  0
    0.7069   -0.6724    0.0000 C   0  0
    3.5414   -1.6069    0.0000 C   0  0
    2.7759   -2.8207    0.0000 O   0  0
    0.6793   -1.5000    0.0000 C   0  0
    1.3552   -2.7655    0.0000 O   0  0
    4.3103   -0.3897    0.0000 C   0  0
    0.0034   -0.2310    0.0000 O   0  0
    4.3379    0.4379    0.0000 C   0  0
    5.0138   -0.8310    0.0000 C   0  0
   -0.7138    0.1862    0.0000 C   0  0  1  0  0  0
    5.0724    0.8276    0.0000 C   0  0
    5.7448   -0.4379    0.0000 C   0  0
   -1.4345   -0.2241    0.0000 C   0  0  2  0  0  0
   -0.7103    1.0138    0.0000 O   0  0
    5.7724    0.3897    0.0000 C   0  0
   -1.4345   -1.0552    0.0000 O   0  0
   -2.1483    0.1897    0.0000 C   0  0  2  0  0  0
   -1.4276    1.4345    0.0000 C   0  0  1  0  0  0
    6.5035    0.7724    0.0000 O   0  0
   -2.2241   -1.3069    0.0000 C   0  0  1  0  0  0
   -2.1483    1.0207    0.0000 C   0  0  1  0  0  0
   -2.8690   -0.2241    0.0000 O   0  0
   -1.4241    2.2621    0.0000 C   0  0
   -2.4828   -2.0966    0.0000 C   0  0  1  0  0  0
   -2.9000   -0.8207    0.0000 O   0  0
   -2.8655    1.4379    0.0000 O   0  0
   -2.1414    2.6793    0.0000 O   0  0
   -3.3103   -2.0966    0.0000 C   0  0  2  0  0  0
   -1.9966   -2.7690    0.0000 O   0  0
   -3.5690   -1.3069    0.0000 C   0  0
   -2.1414    3.5034    0.0000 C   0  0
   -3.8000   -2.7690    0.0000 C   0  0
   -2.9345   -2.8345    0.0000 O   0  0
   -2.8552    3.9172    0.0000 C   0  0
   -1.4241    3.9138    0.0000 O   0  0
   -4.6241   -2.6828    0.0000 O   0  0
   -2.8517    4.7414    0.0000 C   0  0
   -2.1379    5.1517    0.0000 O   0  0
   -3.5655    5.1552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  2  0
 13 16  1  0
 17 14  1  1
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 20 23  1  6
 20 24  1  0
 21 25  1  0
 22 26  1  0
 27 23  1  1
 24 28  1  0
 24 29  1  1
 25 30  1  1
 27 31  1  0
 27 32  1  0
 28 33  1  6
 30 34  1  0
 31 35  1  0
 31 36  1  6
 32 37  1  0
 34 38  1  0
 35 39  1  1
 35 40  1  6
 38 41  1  0
 38 42  2  0
 39 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  2  0
  7  9  2  0
  8 11  2  0
 19 22  1  0
 25 28  1  0
 35 37  1  0
M  END
> <Source_Id>
C05622

> <Synonyms>
Malonylapiin
 7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonylapiin

> <Canonical_Smiles>
OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)cc5)[C@@H]1O

> <MMDid>
3546

> <Molecular_Formula>
C29H30O17

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.148305

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    5.0342   -5.5453    0.0000 C   0  0  2  0  0  0
    5.0342   -6.3703    0.0000 O   0  0
    5.7504   -6.7828    0.0000 C   0  0  1  0  0  0
    6.4624   -6.3703    0.0000 C   0  0  2  0  0  0
    6.4624   -5.5453    0.0000 C   0  0  1  0  0  0
    5.7504   -5.1328    0.0000 C   0  0  1  0  0  0
    5.7515   -7.6078    0.0000 C   0  0
    7.1772   -5.1333    0.0000 O   0  0
    5.7515   -4.3078    0.0000 O   0  0
    7.1772   -6.7823    0.0000 O   0  0
    5.0375   -8.0212    0.0000 O   0  0
    4.3199   -5.1324    0.0000 O   0  0
    3.6130   -3.8945    0.0000 C   0  0
    3.6096   -4.7186    0.0000 C   0  0
    4.3268   -3.4842    0.0000 C   0  0
    2.8992   -3.4773    0.0000 O   0  0
    2.8923   -5.1290    0.0000 C   0  0
    4.3303   -2.6600    0.0000 C   0  0
    5.0372   -3.9014    0.0000 C   0  0
    2.1820   -3.8876    0.0000 C   0  0
    2.1786   -4.7117    0.0000 C   0  0
    2.8889   -5.9531    0.0000 O   0  0
    5.0441   -2.2497    0.0000 C   0  0
    5.7544   -3.4911    0.0000 C   0  0
    1.4717   -3.4738    0.0000 C   0  0
    1.4717   -5.1255    0.0000 C   0  0
    5.7579   -2.6669    0.0000 C   0  0
    0.7544   -3.8876    0.0000 C   0  0
    0.7544   -4.7117    0.0000 C   0  0
    1.4717   -5.9497    0.0000 O   0  0
    6.4751   -2.2566    0.0000 O   0  0
    0.0406   -3.4738    0.0000 O   0  0
    6.4672   -3.9066    0.0000 O   0  0
  3  7  1  1
  2  3  1  0
  5  8  1  1
  1 12  1  1
  3  4  1  0
  6  9  1  6
  4  5  1  0
  4 10  1  6
  5  6  1  0
  7 11  1  0
  6  1  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 12  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  2  0
 21 26  2  0
 23 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 20 21  1  0
 24 27  2  0
 28 29  2  0
  1  2  1  0
 24 33  1  0
M  END
> <Source_Id>
C05623

> <Synonyms>
Quercetin 3-O-glucoside
 Isoquercitrin
 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy- 4H-1-benzopyran-4-one
 Isotrifoliin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3547

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   27.0900  -14.0700    0.0000 C   0  0
   27.0900  -15.4700    0.0000 C   0  0
   28.2800  -16.1700    0.0000 C   0  0
   28.2800  -13.3700    0.0000 C   0  0
   29.4700  -14.0700    0.0000 C   0  0
   29.4700  -15.4700    0.0000 C   0  0
   30.6600  -16.1700    0.0000 C   0  0
   31.9200  -15.4700    0.0000 C   0  0
   31.9200  -14.0700    0.0000 C   0  0
   30.7300  -13.3700    0.0000 O   0  0
   33.1100  -13.3700    0.0000 C   0  0
   34.3000  -14.0700    0.0000 C   0  0
   35.4900  -13.4400    0.0000 C   0  0
   35.4900  -12.0400    0.0000 C   0  0
   34.3000  -11.3400    0.0000 C   0  0
   33.1100  -12.0400    0.0000 C   0  0
   28.2800  -17.5700    0.0000 O   0  0
   25.9000  -13.3700    0.0000 O   0  0
   30.6600  -17.5700    0.0000 O   0  0
   36.6800  -11.3400    0.0000 O   0  0
   36.6800  -14.0700    0.0000 O   0  0
   33.2500  -16.1700    0.0000 O   0  0
   34.7200  -17.5000    0.0000 C   0  0  2  0  0  0
   34.7200  -18.8300    0.0000 O   0  0
   35.9100  -19.5300    0.0000 C   0  0  1  0  0  0
   37.1000  -18.8300    0.0000 C   0  0  2  0  0  0
   37.1000  -17.5000    0.0000 C   0  0  1  0  0  0
   35.9100  -16.8000    0.0000 C   0  0  1  0  0  0
   35.9100  -15.4000    0.0000 O   0  0
   38.2900  -16.8000    0.0000 O   0  0
   38.2900  -19.5300    0.0000 O   0  0
   35.9100  -20.9300    0.0000 C   0  0
   34.6500  -21.6300    0.0000 O   0  0
   33.4600  -20.9300    0.0000 C   0  0  2  0  0  0
   33.4600  -19.5300    0.0000 O   0  0
   32.2700  -18.8300    0.0000 C   0  0  2  0  0  0
   31.0800  -19.5300    0.0000 C   0  0  1  0  0  0
   31.0800  -20.9300    0.0000 C   0  0  2  0  0  0
   32.2700  -21.6300    0.0000 C   0  0  1  0  0  0
   32.2700  -17.4300    0.0000 C   0  0
   29.8900  -18.8300    0.0000 O   0  0
   29.8900  -21.6300    0.0000 O   0  0
   32.2700  -23.0300    0.0000 O   0  0
  9 10  1  0
 13 21  1  0
 10  5  1  0
  8 22  1  0
 23 22  1  1
  9 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  4  1  1  0
 28 29  1  6
 11 12  2  0
 27 30  1  1
 12 13  1  0
 26 31  1  6
 13 14  2  0
 25 32  1  1
 14 15  1  0
 32 33  1  0
 15 16  2  0
 34 33  1  1
 16 11  1  0
  5  6  1  0
  3 17  1  0
  6  7  1  0
  1 18  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
  7  8  1  0
 36 40  1  6
  7 19  2  0
 37 41  1  1
  8  9  2  0
 38 42  1  6
 14 20  1  0
 39 43  1  6
M  END
> <Source_Id>
C05625
HMDB03249

> <Synonyms>
Rutin
 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
 Quercetin 3-rutinoside
 Rutoside
 Phytomelin
Rutin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rutin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
3548

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   21.1400  -20.5800    0.0000 C   0  0
   21.1400  -21.9800    0.0000 C   0  0
   22.3524  -22.6800    0.0000 C   0  0
   23.5649  -21.9800    0.0000 C   0  0
   23.5649  -20.5800    0.0000 C   0  0
   22.3524  -19.8800    0.0000 C   0  0
   24.7960  -22.6910    0.0000 O   0  0
   19.9276  -19.8800    0.0000 C   0  0
   18.7321  -20.5704    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  2  0
M  END
> <Source_Id>
C05627
HMDB04072
CPD-1075

> <Synonyms>
4-Hydroxystyrene
 4-Vinylphenol
4-Hydroxystyrene
4-vinylphenol

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxystyrene

> <Canonical_Smiles>
Oc1ccc(C=C)cc1

> <MMDid>
3549

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   28.1642  -20.9195    0.0000 C   0  0
   28.1577  -19.5290    0.0000 C   0  0
   26.9594  -21.6180    0.0000 C   0  0
   29.3880  -21.6180    0.0000 C   0  0
   29.3623  -18.8242    0.0000 C   0  0
   26.9594  -23.0277    0.0000 C   0  0
   29.3880  -23.0277    0.0000 C   0  0
   29.3623  -17.4335    0.0000 C   0  0
   28.1642  -23.7390    0.0000 C   0  0
   30.5671  -16.7352    0.0000 O   0  0
   28.1513  -16.7415    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  7  9  1  0
M  END
> <Source_Id>
C05629
HMDB00764
3-PHENYLPROPIONATE
DB02024

> <Synonyms>
Phenylpropanoate
 3-Phenyl-propionic acid
 3-Phenylpropanoic acid
Hydrocinnamic acid
3-phenylpropionate
3-phenylpropionic acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phenylpropanoate

> <Canonical_Smiles>
OC(=O)CCc1ccccc1

> <MMDid>
3550

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    3.8281   -6.6044    0.0000 C   0  0
    3.8281   -7.4328    0.0000 C   0  0
    4.5461   -6.1865    0.0000 O   0  0
    3.1102   -6.1865    0.0000 C   0  0
    4.5461   -7.8466    0.0000 C   0  0
    3.1102   -7.8466    0.0000 C   0  0
    5.2634   -6.6044    0.0000 C   0  0  1  0  0  0
    2.3922   -6.6044    0.0000 C   0  0
    5.2634   -7.4328    0.0000 C   0  0
    4.5461   -8.6749    0.0000 O   0  0
    2.3922   -7.4328    0.0000 C   0  0
    3.1068   -8.6749    0.0000 O   0  0
    5.9814   -6.1865    0.0000 C   0  0
    1.6742   -6.1865    0.0000 O   0  0
    5.9814   -5.3616    0.0000 C   0  0
    6.6993   -6.6044    0.0000 C   0  0
    6.6993   -4.9478    0.0000 C   0  0
    7.4172   -6.1900    0.0000 C   0  0
    7.4172   -5.3616    0.0000 C   0  0
    8.1352   -4.9478    0.0000 O   0  0
    8.1355   -6.6073    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  6
  8 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7  9  1  0
  8 11  1  0
 18 19  2  0
 18 21  1  0
M  END
> <Source_Id>
C05631
HMDB05810
LMPK12140002

> <Synonyms>
Eriodictyol
Eriodictyol
LMPK12140002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Eriodictyol

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3

> <MMDid>
3551

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.7000    0.3724    0.0000 C   0  0
   -0.7069   -1.0448    0.0000 C   0  0
    1.7517    0.3621    0.0000 C   0  0
   -1.9241    1.0793    0.0000 C   0  0
    0.5172   -1.7586    0.0000 N   0  0
   -1.9241   -1.7552    0.0000 C   0  0
    1.7448   -1.0552    0.0000 C   0  0
    2.7483    1.3655    0.0000 C   0  0
   -3.1517    0.3724    0.0000 C   0  0
   -3.1517   -1.0448    0.0000 C   0  0
    3.9759    0.6586    0.0000 C   0  0
   -4.3793    1.0793    0.0000 O   0  0
    5.2000    1.3724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  2  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05634
HMDB04073
C05634
M_5hoxindact_c
M_5hoxindact_m

> <Synonyms>
5-Hydroxyindoleacetaldehyde
5-Hydroxyindoleacetaldehyde
5-Hydroxyindoleacetaldehyde
5-Hydroxyindoleacetaldehyde
5-Hydroxyindoleacetaldehyde

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxyindoleacetaldehyde

> <Canonical_Smiles>
Oc1ccc2[nH]cc(CC=O)c2c1

> <MMDid>
3552

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.9862    0.4241    0.0000 C   0  0
   -0.9897   -0.9897    0.0000 C   0  0
    1.4690    0.4138    0.0000 C   0  0
   -2.2103    1.1345    0.0000 C   0  0
    0.2310   -1.7035    0.0000 N   0  0
   -2.2103   -1.7000    0.0000 C   0  0
    1.4621   -1.0000    0.0000 C   0  0
    2.4655    1.4207    0.0000 C   0  0
   -3.4345    0.4241    0.0000 C   0  0
   -3.4345   -0.9897    0.0000 C   0  0
    3.6897    0.7138    0.0000 C   0  0
   -4.6621    1.1345    0.0000 O   0  0
    3.6897   -0.7000    0.0000 O   0  0
    4.9172    1.4207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05635
HMDB00763

> <Synonyms>
5-Hydroxyindoleacetate
5-Hydroxyindoleacetic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxyindoleacetate

> <Canonical_Smiles>
OC(=O)Cc1c[nH]c2ccc(O)cc12

> <MMDid>
3553

> <Molecular_Formula>
C10H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.058244

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.4517    0.5103    0.0000 C   0  0
   -0.4517   -0.9069    0.0000 C   0  0
    0.7690    1.2241    0.0000 C   0  0
   -1.6759    1.2172    0.0000 C   0  0
   -1.6759   -1.6138    0.0000 C   0  0
    0.5448   -1.9069    0.0000 N   0  0
    1.9966    0.5138    0.0000 C   0  0
    0.7655    2.6414    0.0000 O   0  0
   -2.9000    0.5103    0.0000 C   0  0
   -2.9000   -0.9069    0.0000 C   0  0
   -1.6828   -3.0310    0.0000 O   0  0
    3.2207    1.2276    0.0000 C   0  0
    4.4448    0.5172    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
  9 10  2  0
M  END
> <Source_Id>
C05636

> <Synonyms>
3-Hydroxykynurenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxykynurenamine

> <Canonical_Smiles>
NCCC(=O)c1cccc(O)c1N

> <MMDid>
3554

> <Molecular_Formula>
C9H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.089878

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.0034   -0.4138    0.0000 C   0  0
    0.0000    0.4138    0.0000 C   0  0
    0.7138   -0.8310    0.0000 C   0  0
   -0.7138   -0.8276    0.0000 C   0  0
   -0.7138    0.8310    0.0000 C   0  0
    0.7207    0.8276    0.0000 N   0  0
    1.4345   -0.4207    0.0000 C   0  0
    0.7103   -1.6552    0.0000 O   0  0
   -1.4345   -0.4138    0.0000 C   0  0
   -1.4345    0.4138    0.0000 C   0  0
   -0.7138    1.6586    0.0000 O   0  0
    1.4379    0.4103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C05637
C05637

> <Synonyms>
4,8-Dihydroxyquinoline
 Quinoline-4,8-diol
4,8-Dihydroxyquinoline

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,8-Dihydroxyquinoline

> <Canonical_Smiles>
Oc1ccnc2c(O)cccc12

> <MMDid>
3555

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.1655    0.0931    0.0000 C   0  0
    0.5517    0.5138    0.0000 C   0  0
   -0.1655   -0.7345    0.0000 C   0  0
   -0.8828    0.5103    0.0000 C   0  0
    1.2655    0.0966    0.0000 C   0  0
    0.5483    1.3379    0.0000 O   0  0
   -0.8828   -1.1448    0.0000 C   0  0
    0.5483   -1.1483    0.0000 N   0  0
   -1.5931    0.0931    0.0000 C   0  0
    1.9828    0.5103    0.0000 C   0  0
   -1.5931   -0.7345    0.0000 C   0  0
   -2.3103    0.5103    0.0000 O   0  0
    2.6931    0.1000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
  9 11  2  0
M  END
> <Source_Id>
C05638
HMDB04076
M_5hxkynam_c

> <Synonyms>
5-Hydroxykynurenamine
5-Hydroxykynurenamine
5-Hydroxykynurenamine

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxykynurenamine

> <Canonical_Smiles>
NCCC(=O)c1cc(O)ccc1N

> <MMDid>
3556

> <Molecular_Formula>
C9H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.089878

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.1172   -0.2069    0.0000 C   0  0
    0.1207    0.6207    0.0000 C   0  0
    0.8345   -0.6207    0.0000 C   0  0
   -0.5966   -0.6207    0.0000 C   0  0
   -0.5966    1.0379    0.0000 C   0  0
    0.8414    1.0345    0.0000 N   0  0
    1.5552   -0.2138    0.0000 C   0  0
    0.8310   -1.4483    0.0000 O   0  0
   -1.3172   -0.2069    0.0000 C   0  0
   -1.3172    0.6207    0.0000 C   0  0
    1.5586    0.6172    0.0000 C   0  0
   -2.0310   -0.6207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C05639
HMDB04077

> <Synonyms>
4,6-Dihydroxyquinoline
 Quinoline-4,6-diol
4,6-Dihydroxyquinoline

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,6-Dihydroxyquinoline

> <Canonical_Smiles>
Oc1ccc2nccc(O)c2c1

> <MMDid>
3557

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.7862   -0.1966    0.0000 C   0  0
    0.7793   -1.6069    0.0000 C   0  0
    2.0138    0.5034    0.0000 C   0  0
   -0.4379    0.5172    0.0000 N   0  0
   -0.4483   -2.3138    0.0000 O   0  0
    1.9966   -2.3207    0.0000 C   0  0
    3.2310   -0.2069    0.0000 C   0  0
    2.0069    1.9241    0.0000 C   0  0
   -1.6690   -0.1862    0.0000 C   0  0
   -1.6724   -1.6000    0.0000 C   0  0
    3.2241   -1.6207    0.0000 C   0  0
    4.4552    0.5069    0.0000 N   0  0
    3.2345    2.6379    0.0000 O   0  0
    0.7759    2.6276    0.0000 O   0  0
   -2.8931    0.5241    0.0000 C   0  0
   -2.8931   -2.3103    0.0000 C   0  0
    4.4483   -2.3276    0.0000 O   0  0
   -4.1172   -0.1862    0.0000 C   0  0
   -2.9000    1.9414    0.0000 C   0  0
   -4.1172   -1.6000    0.0000 C   0  0
   -1.6793    2.6552    0.0000 O   0  0
   -4.1310    2.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  2  0
  7 11  1  0
  9 10  1  0
 18 20  2  0
M  END
> <Source_Id>
C05640
HMDB04078

> <Synonyms>
Cinnavalininate
Cinnavalininate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cinnavalininate

> <Canonical_Smiles>
NC1=C(C(=O)O)C2=Nc3c(OC2=CC1=O)cccc3C(=O)O

> <MMDid>
3558

> <Molecular_Formula>
C14H8N2O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.038238

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.4034    1.6069    0.0000 C   0  0
    0.8276    2.3103    0.0000 C   0  0
   -0.4069    0.1897    0.0000 C   0  0
   -1.6276    2.3172    0.0000 C   0  0
    2.0517    1.5966    0.0000 C   0  0
    0.8207    3.7276    0.0000 O   0  0
    0.8138   -0.5241    0.0000 N   0  0
   -1.6379   -0.5103    0.0000 O   0  0
   -2.8517    1.6069    0.0000 C   0  0
    2.0448    0.1793    0.0000 C   0  0
   -2.8517    0.1897    0.0000 C   0  0
    3.0448   -0.8172    0.0000 C   0  0
   -1.4759   -2.0621    0.0000 C   0  0
   -3.8552   -0.8103    0.0000 O   0  0
    2.6793   -2.1793    0.0000 O   0  0
    4.4069   -0.4517    0.0000 O   0  0
   -2.7414   -4.3793    0.0000 O   0  0
    1.1621   -1.9966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  2  0
  7 10  2  0
M  END
> <Source_Id>
C05641

> <Synonyms>
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate
 5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C/C1C(=CC(=NC1=O)C(=O)O)O

> <MMDid>
3559

> <Molecular_Formula>
C10H7NO7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.022254

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -0.7483    0.0862    0.0000 C   0  0
   -0.7483   -0.7448    0.0000 C   0  0
   -1.4690    0.4966    0.0000 C   0  0
   -0.0379    0.5000    0.0000 C   0  0
   -1.4690   -1.1552    0.0000 C   0  0
   -0.0345   -1.1586    0.0000 N   0  0
   -2.1828    0.0862    0.0000 C   0  0
    0.6724    0.0828    0.0000 C   0  0
   -0.0379    1.3241    0.0000 O   0  0
   -2.1828   -0.7448    0.0000 C   0  0
    0.6759   -0.7414    0.0000 C   0  0
   -2.9000    0.4966    0.0000 O   0  0
    1.3897    0.5034    0.0000 C   0  0
    1.3897   -1.1552    0.0000 O   0  0
   -3.6172    0.0897    0.0000 C   0  0
    2.1103    0.0897    0.0000 N   0  0
    2.8276    0.5069    0.0000 C   0  0
    3.5414    0.0931    0.0000 C   0  0
    2.8241    1.3345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7 10  2  0
M  END
> <Source_Id>
C05642
HMDB04259

> <Synonyms>
Formyl-N-acetyl-5-methoxykynurenamine
Acetyl-N-formyl-5-methoxykynurenamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Formyl-N-acetyl-5-methoxykynurenamine

> <Canonical_Smiles>
COc1ccc(NC=O)c(c1)C(=O)CCNC(=O)C

> <MMDid>
3560

> <Molecular_Formula>
C13H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.111008

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.5276    0.1828    0.0000 C   0  0
    0.9276    0.9138    0.0000 C   0  0
   -0.2897    0.3448    0.0000 C   0  0
    0.9586   -0.5103    0.0000 C   0  0
    1.7621    0.9276    0.0000 C   0  0
    0.3655    1.5207    0.0000 N   0  0
   -0.3793    1.1724    0.0000 C   0  0
   -0.8897   -0.2069    0.0000 C   0  0
    1.7897   -0.4966    0.0000 C   0  0
    2.1862    0.2172    0.0000 C   0  0
   -1.6828    0.0172    0.0000 C   0  0
    2.2207   -1.2069    0.0000 O   0  0
    3.0207    0.2276    0.0000 O   0  0
   -2.2897   -0.5310    0.0000 N   0  0
    1.8103   -1.9414    0.0000 C   0  0
   -3.0828   -0.2862    0.0000 C   0  0
   -3.2690    0.5069    0.0000 C   0  0
   -3.6897   -0.8517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  6  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C05643
HMDB04081

> <Synonyms>
6-Hydroxymelatonin
6-Hydroxymelatonin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Hydroxymelatonin

> <Canonical_Smiles>
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O

> <MMDid>
3561

> <Molecular_Formula>
C13H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.116093

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -2.2828    0.3759    0.0000 C   0  0
    0.1724    0.3655    0.0000 C   0  0
   -2.2862   -1.0414    0.0000 C   0  0
   -3.5069    1.0828    0.0000 C   0  0
    1.5345    0.7345    0.0000 C   0  0
    0.1655   -1.0517    0.0000 C   0  0
   -1.0621   -1.7552    0.0000 N   0  0
   -3.5069   -1.7483    0.0000 C   0  0
   -4.7310    0.3759    0.0000 C   0  0
    2.7621    0.0241    0.0000 C   0  0
    1.5310    2.1517    0.0000 C   0  0
   -4.7310   -1.0414    0.0000 C   0  0
    3.9862    0.7379    0.0000 C   0  0
    2.7586   -1.3931    0.0000 O   0  0
    5.2138    0.0345    0.0000 O   0  0
    3.9793    2.1552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 13 16  2  0
  6  7  1  0
  9 12  2  0
M  END
> <Source_Id>
C05644

> <Synonyms>
3-Methylindolepyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylindolepyruvate

> <Canonical_Smiles>
CC(C(=O)C(=O)O)c1c[nH]c2ccccc12

> <MMDid>
3562

> <Molecular_Formula>
C12H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.073894

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -1.2862    0.3103    0.0000 C   0  0
   -1.2862   -1.1035    0.0000 C   0  0
   -0.0655    1.0241    0.0000 C   0  0
   -2.5103    1.0207    0.0000 C   0  0
   -2.5103   -1.8138    0.0000 C   0  0
   -0.2724   -1.8966    0.0000 N   0  0
    1.1621    0.3172    0.0000 C   0  0
   -0.0690    2.4414    0.0000 O   0  0
   -3.7345    0.3103    0.0000 C   0  0
   -3.7345   -1.1035    0.0000 C   0  0
   -2.5172   -3.2310    0.0000 O   0  0
    2.3862    1.0276    0.0000 C   0  0
    3.6103    0.3207    0.0000 C   0  0
    2.3828    2.4448    0.0000 O   0  0
    3.6103   -1.0931    0.0000 O   0  0
    4.8379    1.0276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
  9 10  2  0
M  END
> <Source_Id>
C05645
HMDB04083

> <Synonyms>
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate

> <Canonical_Smiles>
Nc1c(O)cccc1C(=O)CC(=O)C(=O)O

> <MMDid>
3563

> <Molecular_Formula>
C10H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.048074

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -1.5483    0.2207    0.0000 C   0  0
   -1.5552   -1.1966    0.0000 C   0  0
    0.9034    0.2103    0.0000 C   0  0
   -2.7724    0.9276    0.0000 C   0  0
   -0.3310   -1.9103    0.0000 N   0  0
   -2.7724   -1.9035    0.0000 C   0  0
    0.9000   -1.2069    0.0000 C   0  0
    1.9035    1.2172    0.0000 C   0  0
   -3.9966    0.2207    0.0000 C   0  0
   -3.9966   -1.1966    0.0000 C   0  0
    2.9035    0.2172    0.0000 C   0  0
   -5.2276    0.9276    0.0000 O   0  0
    3.9034    1.2207    0.0000 C   0  0
    2.8966   -1.2000    0.0000 O   0  0
    5.2690    0.8552    0.0000 O   0  0
    3.5310    2.5897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 13 16  2  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05646

> <Synonyms>
5-Hydroxyindolepyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyindolepyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1c[nH]c2ccc(O)cc12

> <MMDid>
3564

> <Molecular_Formula>
C11H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.053159

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.6517    0.3759    0.0000 C   0  0
   -0.6517   -1.0414    0.0000 C   0  0
   -1.8759    1.0828    0.0000 C   0  0
    0.5690    1.0862    0.0000 C   0  0
   -1.8759   -1.7483    0.0000 C   0  0
    0.5690   -1.7483    0.0000 N   0  0
   -3.1000    0.3759    0.0000 C   0  0
    1.7966    0.3793    0.0000 C   0  0
    0.5655    2.5035    0.0000 O   0  0
   -3.1000   -1.0414    0.0000 C   0  0
    1.7966   -1.0379    0.0000 C   0  0
   -4.3310    1.0828    0.0000 O   0  0
    3.0207    1.0931    0.0000 C   0  0
    3.0207   -1.7448    0.0000 O   0  0
    4.2448    0.3828    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  2  0
 13 15  1  0
  7 10  2  0
M  END
> <Source_Id>
C05647

> <Synonyms>
Formyl-5-hydroxykynurenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formyl-5-hydroxykynurenamine

> <Canonical_Smiles>
NCCC(=O)c1cc(O)ccc1NC=O

> <MMDid>
3565

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -1.1552   -0.1207    0.0000 C   0  0
   -1.1552   -1.5379    0.0000 C   0  0
    0.0690    0.5897    0.0000 C   0  0
   -2.3793    0.5862    0.0000 C   0  0
   -2.3793   -2.2448    0.0000 C   0  0
    0.0690   -2.2448    0.0000 N   0  0
    1.2931   -0.1172    0.0000 C   0  0
    0.0655    2.0069    0.0000 O   0  0
   -3.6034   -0.1207    0.0000 C   0  0
   -3.6034   -1.5379    0.0000 C   0  0
    1.2931   -1.5345    0.0000 C   0  0
    2.5172    0.5966    0.0000 C   0  0
   -4.8310    0.5862    0.0000 O   0  0
    2.5172   -2.2414    0.0000 O   0  0
    2.5138    2.0103    0.0000 C   0  0
    3.7414   -0.1138    0.0000 N   0  0
    3.7379    2.7241    0.0000 O   0  0
    1.2828    2.7172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
  9 10  2  0
M  END
> <Source_Id>
C05648
HMDB04086

> <Synonyms>
5-Hydroxy-N-formylkynurenine
 5-Hydroxy-N-formyl-L-kynurenine
5-Hydroxy-N-formylkynurenine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxy-N-formylkynurenine

> <Canonical_Smiles>
NC(CC(=O)c1cc(O)ccc1NC=O)C(=O)O

> <MMDid>
3566

> <Molecular_Formula>
C11H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.074623

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    5.1014  -12.5152    0.0000 C   0  0
    5.1083  -11.6855    0.0000 C   0  0
    5.8172  -12.9255    0.0000 C   0  0
    4.3926  -12.9263    0.0000 N   0  0
    5.8268  -11.2737    0.0000 N   0  0
    4.3926  -11.2710    0.0000 N   0  0
    6.5358  -12.5172    0.0000 N   0  0
    3.6767  -12.5152    0.0000 C   0  0
    6.5427  -11.6917    0.0000 C   0  0
    3.6767  -11.6855    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C05649
HMDB01441
67-DIHYDROPTERIDINE

> <Synonyms>
Dihydropteridine
 6,7-Dihydropteridine
Dihydropteridine
6,7-dihydropteridine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydropteridine

> <Canonical_Smiles>
C1CN=C2N=CN=CC2=N1

> <MMDid>
3567

> <Molecular_Formula>
C6H6N4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.059246

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    4.9806  -12.7736    0.0000 C   0  0
    4.9875  -11.9439    0.0000 C   0  0
    5.6964  -13.1880    0.0000 C   0  0
    4.2717  -13.1846    0.0000 N   0  0
    5.7060  -11.5362    0.0000 N   0  0
    4.2717  -11.5293    0.0000 N   0  0
    6.4150  -12.7797    0.0000 N   0  0
    3.5559  -12.7736    0.0000 C   0  0
    6.4219  -11.9500    0.0000 C   0  0
    3.5559  -11.9439    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C05650
C15600
HMDB01216
5678-TETRAHYDROPTERIDINE

> <Synonyms>
Tetrahydropteridine
 5,6,7,8-Tetrahydropteridine
5,6,7,8-Tetrahydropteridine
Tetrahydropteridine
5,6,7,8-tetrahydropteridine

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tetrahydropteridine

> <Canonical_Smiles>
C1CNc2ncncc2N1

> <MMDid>
3568

> <Molecular_Formula>
C6H8N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.074896

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -1.1483    0.0414    0.0000 C   0  0
    0.0759    0.7552    0.0000 C   0  0
   -1.1483   -1.3759    0.0000 C   0  0
   -2.3724    0.7483    0.0000 C   0  0
    1.3000    0.0448    0.0000 C   0  0
    0.0724    2.1690    0.0000 O   0  0
   -2.3724   -2.0828    0.0000 C   0  0
    0.0759   -2.0828    0.0000 N   0  0
   -3.5966    0.0414    0.0000 C   0  0
    2.5241    0.7586    0.0000 C   0  0
   -3.5966   -1.3759    0.0000 C   0  0
   -4.8241    0.7483    0.0000 O   0  0
    3.7483    0.0483    0.0000 C   0  0
    2.5345    2.1690    0.0000 N   0  0
    3.7483   -1.3655    0.0000 O   0  0
    4.9759    0.7586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  2  0
  9 11  2  0
M  END
> <Source_Id>
C05651
C05651
M_5hxkyn_c

> <Synonyms>
5-Hydroxykynurenine
 5-Hydroxy-L-kynurenine
5-Hydroxykynurenine
5-Hydroxykynurenine

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxykynurenine

> <Canonical_Smiles>
NC(CC(=O)c1cc(O)ccc1N)C(=O)O

> <MMDid>
3569

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -1.1448    0.0414    0.0000 C   0  0
    0.0759    0.7517    0.0000 C   0  0
   -1.1448   -1.3759    0.0000 C   0  0
   -2.3690    0.7483    0.0000 C   0  0
    1.3000    0.0448    0.0000 C   0  0
    0.0724    2.1690    0.0000 O   0  0
   -2.3690   -2.0828    0.0000 C   0  0
    0.0759   -2.0828    0.0000 N   0  0
   -3.5966    0.0414    0.0000 C   0  0
    2.5241    0.7586    0.0000 C   0  0
   -3.5966   -1.3759    0.0000 C   0  0
   -4.8241    0.7483    0.0000 O   0  0
    3.7517    0.0483    0.0000 C   0  0
    2.5207    2.1759    0.0000 O   0  0
    3.7483   -1.3655    0.0000 O   0  0
    4.9759    0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 13 16  2  0
  9 11  2  0
M  END
> <Source_Id>
C05652

> <Synonyms>
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate

> <Canonical_Smiles>
Nc1ccc(O)cc1C(=O)CC(=O)C(=O)O

> <MMDid>
3570

> <Molecular_Formula>
C10H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.048074

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.4069    0.5897    0.0000 C   0  0
   -0.4069   -0.8276    0.0000 C   0  0
   -1.6310    1.2966    0.0000 C   0  0
    0.8138    1.3000    0.0000 C   0  0
   -1.6310   -1.5379    0.0000 C   0  0
    0.8138   -1.5379    0.0000 N   0  0
   -2.8552    0.5897    0.0000 C   0  0
    2.0414    0.6000    0.0000 O   0  0
    0.8069    2.7138    0.0000 O   0  0
   -2.8552   -0.8276    0.0000 C   0  0
    2.0414   -0.8241    0.0000 C   0  0
    3.2655   -1.5310    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 11 12  2  0
  7 10  2  0
M  END
> <Source_Id>
C05653
HMDB04089
N-FORMYLANTHRANILATE

> <Synonyms>
Formylanthranilate
 N-Formylanthranilate
 2-(Formylamino)-benzoic acid
Formylanthranilic acid
N-formylanthranilate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Formylanthranilate

> <Canonical_Smiles>
OC(=O)c1ccccc1NC=O

> <MMDid>
3571

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.6414    0.9207    0.0000 C   0  0
    0.5828    1.6310    0.0000 C   0  0
   -0.6414   -0.4966    0.0000 C   0  0
   -1.8655    1.6310    0.0000 C   0  0
    1.8103    0.9207    0.0000 C   0  0
    0.5759    3.0448    0.0000 O   0  0
    0.5828   -1.2034    0.0000 N   0  0
   -1.8655   -1.2034    0.0000 O   0  0
   -3.0931    0.9207    0.0000 C   0  0
    1.8103   -0.4966    0.0000 C   0  0
   -3.1000   -0.4966    0.0000 C   0  0
    3.0310   -1.2034    0.0000 C   0  0
   -4.4690   -0.8586    0.0000 O   0  0
    3.0276   -2.6138    0.0000 O   0  0
    4.2552   -0.5000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  2  0
  7 10  2  0
M  END
> <Source_Id>
C05654

> <Synonyms>
5-(2'-Formylethyl)-4,6-dihydroxypicolinate
 5-(beta-Formylethyl)-4,6-dihydroxypicolinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(2'-Formylethyl)-4,6-dihydroxypicolinate

> <Canonical_Smiles>
OC(=O)C1=NC(=O)C(CCC=O)C(=C1)O

> <MMDid>
3572

> <Molecular_Formula>
C9H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.048074

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -0.3759    0.9552    0.0000 C   0  0
    0.8483    1.6655    0.0000 C   0  0
   -0.3759   -0.4621    0.0000 C   0  0
   -1.6000    1.6655    0.0000 C   0  0
    2.0759    0.9552    0.0000 C   0  0
    0.8414    3.0793    0.0000 O   0  0
    0.8483   -1.1690    0.0000 N   0  0
   -1.6000   -1.1690    0.0000 O   0  0
   -2.8276    0.9552    0.0000 C   0  0
    2.0759   -0.4621    0.0000 C   0  0
   -3.4621   -0.2103    0.0000 C   0  0
    3.2966   -1.1690    0.0000 C   0  0
   -4.7897   -0.2448    0.0000 O   0  0
   -2.7690   -1.3414    0.0000 O   0  0
    3.2931   -2.5793    0.0000 O   0  0
    4.5207   -0.4655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
  7 10  2  0
M  END
> <Source_Id>
C05655
HMDB06794

> <Synonyms>
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate
 5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate

> <Canonical_Smiles>
OC(=O)CCC1C(=CC(=NC1=O)C(=O)O)O

> <MMDid>
3573

> <Molecular_Formula>
C9H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.042989

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    0.0517    1.2517    0.0000 C   0  0
    1.2759    1.9586    0.0000 C   0  0
    0.0517   -0.1655    0.0000 C   0  0
   -1.1759    1.9586    0.0000 C   0  0
    2.5000    1.2517    0.0000 C   0  0
    1.2690    3.3759    0.0000 O   0  0
    1.2759   -0.8759    0.0000 N   0  0
   -1.1759   -0.8759    0.0000 O   0  0
   -2.4035    1.2517    0.0000 C   0  0
    2.5000   -0.1655    0.0000 C   0  0
   -3.1207   -0.2069    0.0000 C   0  0
    3.7207   -0.8759    0.0000 C   0  0
   -2.9517   -1.3345    0.0000 C   0  0
   -4.4517    0.4552    0.0000 O   0  0
    3.7172   -2.2862    0.0000 O   0  0
    4.9448   -0.1690    0.0000 O   0  0
   -4.1586   -2.1310    0.0000 O   0  0
   -1.8690   -2.4241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  2  0
  7 10  2  0
M  END
> <Source_Id>
C05656

> <Synonyms>
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate
 5-(gamma-Carboxy-gamma-oxopropyl)-4,6-dihydroxypicolinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate

> <Canonical_Smiles>
OC(=O)C(=O)CCC1C(=CC(=NC1=O)C(=O)O)O

> <MMDid>
3574

> <Molecular_Formula>
C10H9NO7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.037904

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -1.8103    0.6172    0.0000 C   0  0
    0.6448    0.6069    0.0000 C   0  0
   -1.8138   -0.8000    0.0000 C   0  0
   -3.0345    1.3241    0.0000 C   0  0
    0.6379   -0.8103    0.0000 C   0  0
    2.0069    0.9759    0.0000 C   0  0
   -0.5931   -1.5138    0.0000 N   0  0
   -3.0345   -1.5069    0.0000 C   0  0
   -4.2586    0.6172    0.0000 C   0  0
    3.2345    0.2655    0.0000 C   0  0
   -4.2586   -0.8000    0.0000 C   0  0
    4.4586    0.9793    0.0000 C   0  0
    3.2276   -1.1517    0.0000 O   0  0
   -5.5517   -1.4724    0.0000 O   0  0
    5.6862    0.2759    0.0000 O   0  0
    4.4517    2.3966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
  5  7  1  0
  9 11  2  0
M  END
> <Source_Id>
C05657

> <Synonyms>
6-Hydroxyindolelactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyindolelactate

> <Canonical_Smiles>
OC(Cc1c[nH]c2cc(O)ccc12)C(=O)O

> <MMDid>
3575

> <Molecular_Formula>
C11H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.068809

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   22.4054  -20.3669    0.0000 C   0  0
   22.3990  -21.6810    0.0000 C   0  0
   24.6785  -20.3766    0.0000 C   0  0
   21.2704  -19.7115    0.0000 C   0  0
   21.2704  -22.3364    0.0000 C   0  0
   23.5340  -22.3428    0.0000 N   0  0
   24.6754  -21.6906    0.0000 C   0  0
   25.6026  -19.4430    0.0000 O   0  0
   20.1322  -20.3669    0.0000 C   0  0
   20.1322  -21.6810    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05658
HMDB04094
INDOXYL

> <Synonyms>
Indoxyl
Indoxyl
indoxyl

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indoxyl

> <Canonical_Smiles>
Oc1c[nH]c2ccccc12

> <MMDid>
3576

> <Molecular_Formula>
C8H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.052764

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.3793    0.3655    0.0000 C   0  0
   -0.3862   -1.0517    0.0000 C   0  0
    2.0724    0.3552    0.0000 C   0  0
   -1.6069    1.0724    0.0000 C   0  0
    0.8379   -1.7655    0.0000 N   0  0
   -1.6069   -1.7621    0.0000 C   0  0
    2.0655   -1.0621    0.0000 C   0  0
    3.2966    1.0690    0.0000 C   0  0
   -2.8310    0.3655    0.0000 C   0  0
   -2.8310   -1.0517    0.0000 C   0  0
    4.5207    0.3621    0.0000 C   0  0
   -3.8345    1.3690    0.0000 O   0  0
    5.7448    1.0724    0.0000 N   0  0
   -5.0621    0.6655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05659
HMDB04095

> <Synonyms>
5-Methoxytryptamine
 5-MeOT
5-Methoxytryptamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Methoxytryptamine

> <Canonical_Smiles>
COc1ccc2[nH]cc(CCN)c2c1

> <MMDid>
3577

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.6828    0.4345    0.0000 C   0  0
   -0.6897   -0.9828    0.0000 C   0  0
    1.7724    0.4241    0.0000 C   0  0
   -1.9069    1.1448    0.0000 C   0  0
    0.5345   -1.6965    0.0000 N   0  0
   -1.9069   -1.6897    0.0000 C   0  0
    1.7655   -0.9931    0.0000 C   0  0
    2.9931    1.1379    0.0000 C   0  0
   -3.1310    0.4345    0.0000 C   0  0
   -3.1310   -0.9828    0.0000 C   0  0
    4.2172    0.4310    0.0000 C   0  0
   -4.1345    1.4379    0.0000 O   0  0
    4.2172   -0.9828    0.0000 O   0  0
    5.4448    1.1379    0.0000 O   0  0
   -5.3655    0.7345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05660
HMDB04096

> <Synonyms>
5-Methoxyindoleacetate
5-Methoxyindoleacetate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Methoxyindoleacetate

> <Canonical_Smiles>
COc1ccc2[nH]cc(CC(=O)O)c2c1

> <MMDid>
3578

> <Molecular_Formula>
C11H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.073894

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    8.3275   -7.8589    0.0000 C   0  0  1  0  0  0
    7.6125   -7.4414    0.0000 C   0  0
    9.0466   -7.4414    0.0000 C   0  0  2  0  0  0
    8.3275   -8.6863    0.0000 C   0  0
    6.8900   -7.8589    0.0000 C   0  0
    9.7650   -7.8589    0.0000 C   0  0
    7.6091   -9.0962    0.0000 O   0  0
    9.0500   -9.0962    0.0000 O   0  0
    6.1750   -7.4414    0.0000 C   0  0
    9.7863   -8.6581    0.0000 O   0  0
   10.4841   -7.4379    0.0000 O   0  0
    6.1785   -6.6105    0.0000 O   0  0
    5.4559   -7.8589    0.0000 O   0  0
    9.0457   -6.6129    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
  3 14  1  1
M  END
> <Source_Id>
C05662

> <Synonyms>
Homoisocitrate
 3-Carboxy-2-hydroxyadipate
 (-)-1-Hydroxy-1,2,4-butanetricarboxylate
 (1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homoisocitrate

> <Canonical_Smiles>
O[C@H]([C@H](CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
3579

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.6586   -0.6586    0.0000 C   0  0
   -0.6517    0.7586    0.0000 C   0  0
    0.5655   -1.3724    0.0000 N   0  0
   -1.8759   -1.3655    0.0000 C   0  0
    0.5793    1.4621    0.0000 C   0  0
   -1.8759    1.4690    0.0000 C   0  0
    1.7966   -0.6690    0.0000 C   0  0
   -3.1000   -0.6586    0.0000 C   0  0
    1.8035    0.7483    0.0000 C   0  0
    0.5690    2.8793    0.0000 O   0  0
   -3.1000    0.7586    0.0000 C   0  0
    3.0207   -1.3724    0.0000 C   0  0
   -4.3310    1.4690    0.0000 O   0  0
    3.0207   -2.7862    0.0000 O   0  0
    4.2448   -0.6655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
  7  9  1  0
  8 11  2  0
M  END
> <Source_Id>
C05663

> <Synonyms>
6-Hydroxykynurenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxykynurenate

> <Canonical_Smiles>
OC(=O)c1cc(O)c2cc(O)ccc2n1

> <MMDid>
3580

> <Molecular_Formula>
C10H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.037509

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
   23.4415  -15.8636    0.0000 N   0  0
   22.9110  -18.0913    0.0000 C   0  0  2  0  0  0
   21.2020  -15.8636    0.0000 C   0  0
   23.4474  -14.5730    0.0000 C   0  0
   21.8505  -17.3250    0.0000 O   0  0
   22.5222  -19.2994    0.0000 C   0  0  1  0  0  0
   21.2020  -14.5730    0.0000 C   0  0
   20.0765  -16.5235    0.0000 N   0  0
   22.3278  -13.9188    0.0000 N   0  0
   20.8072  -18.0735    0.0000 C   0  0  1  0  0  0
   21.2138  -19.2994    0.0000 C   0  0  1  0  0  0
   23.2061  -20.1898    0.0000 O   0  0
   20.0765  -13.9306    0.0000 C   0  0
   18.9684  -15.8636    0.0000 C   0  0
   19.6109  -17.6962    0.0000 C   0  0
   20.5598  -20.2187    0.0000 O   0  0
   18.9684  -14.5730    0.0000 N   0  0
   20.0765  -12.7164    0.0000 N   0  0
   17.9251  -18.5978    0.0000 O   0  0
   19.1983  -20.2069    0.0000 P   0  0
   15.8099  -18.5509    0.0000 P   0  0
   19.1522  -18.9166    0.0000 O   0  0
   18.0136  -20.1661    0.0000 O   0  0
   19.1869  -21.4975    0.0000 O   0  0
   15.8099  -21.3322    0.0000 O   0  0
   15.8217  -17.1839    0.0000 O   0  0
   14.5955  -18.5978    0.0000 O   0  0
   15.8156  -24.0192    0.0000 P   0  0
   17.1536  -23.9898    0.0000 O   0  0
   15.7984  -25.5337    0.0000 O   0  0
   14.5310  -23.9956    0.0000 O   0  0
   18.2555  -23.3531    0.0000 C   0  0
   19.3692  -23.9898    0.0000 C   0  0
   20.4772  -23.3531    0.0000 C   0  0
   19.4217  -25.1329    0.0000 C   0  0
   19.4099  -22.7401    0.0000 C   0  0
   21.5910  -23.9898    0.0000 C   0  0
   20.4772  -22.2797    0.0000 O   0  0
   22.6989  -23.3531    0.0000 N   0  0
   21.5910  -25.2041    0.0000 O   0  0
   23.8069  -23.9898    0.0000 C   0  0
   24.9207  -23.3531    0.0000 C   0  0
   26.0286  -23.9898    0.0000 C   0  0
   27.1367  -23.3531    0.0000 N   0  0
   26.0286  -25.2744    0.0000 O   0  0
   28.2504  -23.9898    0.0000 C   0  0
   29.3584  -23.3474    0.0000 C   0  0
   30.4661  -23.9898    0.0000 S   0  0
   31.6716  -23.3178    0.0000 C   0  0
   32.8844  -24.0180    0.0000 C   0  0
   34.0971  -23.3178    0.0000 C   0  0
   31.6822  -21.9179    0.0000 O   0  0
   35.3009  -24.0127    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 51 53  1  0
M  END
> <Source_Id>
C05668
HMDB02125
HMDB06807

> <Synonyms>
3-Hydroxypropionyl-CoA
 3-Hydroxypropionyl coenzyme A
 3-Hydroxypropanoyl-CoA
 3-Hydroxypropanoyl coenzymeA
B-Hydroxypropionyl-CoA
3-Hydroxypropionyl-CoA

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxypropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCO

> <MMDid>
3581

> <Molecular_Formula>
C24H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.136345

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.5414    2.2241    0.0000 C   0  0
   -0.6621    1.0207    0.0000 C   0  0
    2.1828    1.7897    0.0000 O   0  0
    0.0966    3.8690    0.0000 O   0  0
    0.1897   -0.4552    0.0000 C   0  0
   -0.6655   -1.9241    0.0000 N   0  0
    0.1862   -3.4000    0.0000 O   0  0
   -1.8690   -3.1276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
M  END
> <Source_Id>
C05669

> <Synonyms>
beta-Nitropropanoate
 beta-Nitropropanoic acid
 beta-Nitropropionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Nitropropanoate

> <Canonical_Smiles>
OC(=O)CCN(=O)=O

> <MMDid>
3582

> <Molecular_Formula>
C3H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.021859

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.4793    0.1069    0.0000 C   0  0
    0.3690   -1.3690    0.0000 C   0  0
    0.7241    1.3103    0.0000 C   0  0
   -0.4828   -2.8379    0.0000 N   0  0
   -0.1310    2.7862    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  3  0
M  END
> <Source_Id>
C05670
HMDB04101
BETA-AMINOPROPIONITRILE

> <Synonyms>
beta-Aminopropionitrile
 3-Aminopropiononitrile
Beta-Aminopropionitrile
beta-aminopropionitrile

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-Aminopropionitrile

> <Canonical_Smiles>
NCCC#N

> <MMDid>
3583

> <Molecular_Formula>
C3H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.053098

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    2.0621    2.0035    0.0000 P   0  0
   -0.5379    2.0414    0.0000 C   0  0
    3.7621    2.0035    0.0000 O   0  0
    2.0586    0.3034    0.0000 O   0  0
    2.0586    3.7034    0.0000 O   0  0
   -2.3793    0.2034    0.0000 C   0  0
   -2.3828   -2.3966    0.0000 C   0  0
    0.1345   -0.4690    0.0000 N   0  0
   -4.6379   -3.6931    0.0000 O   0  0
   -0.1345   -3.7000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C05672
HMDB00370
DB03292

> <Synonyms>
2-Amino-3-phosphonopropanoate
 Phosphonoalanine
2-Amino-3-phosphonopropionic acid
D-2-Amino-3-Phosphono-Propionic Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
2-Amino-3-phosphonopropanoate

> <Canonical_Smiles>
NC(CP(=O)(O)O)C(=O)O

> <MMDid>
3584

> <Molecular_Formula>
C3H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.014011

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    1.7276    0.0828    0.0000 C   0  0  2  0  0  0
    2.5172    0.3345    0.0000 N   0  0
    1.0552    0.5897    0.0000 O   0  0
    1.4793   -0.6828    0.0000 C   0  0  1  0  0  0
    3.1172   -0.2310    0.0000 C   0  0
    2.7034    1.1310    0.0000 C   0  0
    0.3828    0.0966    0.0000 C   0  0  1  0  0  0
    0.6448   -0.6828    0.0000 C   0  0  1  0  0  0
    1.7345   -1.4828    0.0000 O   0  0
    3.9069    0.0069    0.0000 N   0  0
    2.9310   -1.0379    0.0000 O   0  0
    3.4931    1.3724    0.0000 C   0  0
   -0.4034    0.3483    0.0000 C   0  0
    0.3862   -1.4897    0.0000 O   0  0
    4.0897    0.8069    0.0000 C   0  0
   -1.0655   -0.1483    0.0000 O   0  0
    4.8862    1.0414    0.0000 N   0  0
   -1.8828   -0.1483    0.0000 P   0  0
   -2.7034   -0.1483    0.0000 O   0  0
   -1.8862   -0.9690    0.0000 O   0  0
   -1.8862    0.6690    0.0000 O   0  0
   -3.5172   -0.1483    0.0000 P   0  0
   -4.3379   -0.1483    0.0000 C   0  0
   -3.5241   -0.9690    0.0000 O   0  0
   -3.5241    0.6690    0.0000 O   0  0
   -4.7517    0.5655    0.0000 C   0  0
   -5.5759    0.5655    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C05673

> <Synonyms>
CMP-2-aminoethylphosphonate
 CMPciliatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CMP-2-aminoethylphosphonate

> <Canonical_Smiles>
NCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
3585

> <Molecular_Formula>
C11H20N4O10P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.06547

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    2.6000   -0.6483    0.0000 C   0  0  2  0  0  0
    3.0241    0.6310    0.0000 N   0  0
    1.9414   -0.1759    0.0000 O   0  0
    2.3448   -1.4276    0.0000 C   0  0  1  0  0  0
    2.3103    1.0379    0.0000 C   0  0
    3.7310    1.0414    0.0000 C   0  0
    1.2828   -0.6483    0.0000 C   0  0  1  0  0  0
    1.5345   -1.4276    0.0000 C   0  0  1  0  0  0
    2.9207   -2.0035    0.0000 O   0  0
    2.3138    1.8483    0.0000 N   0  0
    1.5276    0.8310    0.0000 O   0  0
    3.7276    1.8517    0.0000 C   0  0
    0.7069   -0.0759    0.0000 C   0  0
    0.9517   -2.0035    0.0000 O   0  0
    3.0207    2.2552    0.0000 C   0  0
   -0.0310   -0.2276    0.0000 O   0  0
    3.0172    3.0759    0.0000 N   0  0
   -0.8207   -0.2276    0.0000 P   0  0
   -1.6069   -0.2310    0.0000 O   0  0
   -0.8207   -1.0483    0.0000 O   0  0
   -0.8207    0.5828    0.0000 O   0  0
   -2.4207   -0.2276    0.0000 P   0  0
   -3.2276   -0.2276    0.0000 C   0  0
   -2.4207   -1.0414    0.0000 O   0  0
   -2.4207    0.5897    0.0000 O   0  0
   -3.9276    0.1793    0.0000 C   0  0
   -4.5034   -0.3931    0.0000 N   0  3
   -3.9310   -0.9690    0.0000 C   0  0
   -4.9103   -1.1000    0.0000 C   0  0
   -5.0862    0.1828    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  7  8  1  0
 12 15  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
C05674

> <Synonyms>
CMP-N-trimethyl-2-aminoethylphosphonate
 CMP-2-trimethylaminoethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CMP-N-trimethyl-2-aminoethylphosphonate

> <Canonical_Smiles>
C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
3586

> <Molecular_Formula>
C14H27N4O10P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
473.120794

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.0828    0.5138    0.0000 P   0  0
    0.0828   -0.2345    0.0000 C   0  0
   -0.6690    0.5138    0.0000 O   0  0
    0.8310    0.5138    0.0000 O   0  0
    0.0828    1.2655    0.0000 O   0  0
   -0.5690   -0.6103    0.0000 C   0  0
    0.7276   -0.6069    0.0000 O   0  0
   -0.5690   -1.3586    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C05678

> <Synonyms>
1-Hydroxy-2-aminoethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxy-2-aminoethylphosphonate

> <Canonical_Smiles>
NCC(O)P(=O)(O)O

> <MMDid>
3587

> <Molecular_Formula>
C2H8NO4P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.019096

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.1448   -0.0310    0.0000 C   0  0
    0.1448    0.7172    0.0000 P   0  0
   -0.5034   -0.4069    0.0000 C   0  0
   -0.6034    0.7172    0.0000 O   0  0
    0.8966    0.7172    0.0000 O   0  0
    0.1448    1.4690    0.0000 O   0  0
   -0.5034   -1.1586    0.0000 N   0  0
    0.2793   -2.0241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C05679

> <Synonyms>
N-Monomethyl-2-aminoethylphosphonate
 2-Methylaminoethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Monomethyl-2-aminoethylphosphonate

> <Canonical_Smiles>
CNCCP(=O)(O)O

> <MMDid>
3588

> <Molecular_Formula>
C3H10NO3P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.039831

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.3000    0.9483    0.0000 P   0  0
    0.3000    0.1966    0.0000 C   0  0
   -0.4483    0.9483    0.0000 O   0  0
    1.0517    0.9483    0.0000 O   0  0
    0.3000    1.6965    0.0000 O   0  0
   -0.3483   -0.1793    0.0000 C   0  0
   -0.3483   -0.9276    0.0000 N   0  0
    0.4345   -1.7931    0.0000 C   0  0
   -1.2379   -1.8345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C05680

> <Synonyms>
N-Dimethyl-2-aminoethylphosphonate
 2-Dimethylaminoethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Dimethyl-2-aminoethylphosphonate

> <Canonical_Smiles>
CN(C)CCP(=O)(O)O

> <MMDid>
3589

> <Molecular_Formula>
C4H12NO3P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.055481

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.3241    0.4690    0.0000 P   0  0
    0.3241   -0.2793    0.0000 C   0  0
   -0.4241    0.4690    0.0000 O   0  0
    1.0759    0.4690    0.0000 O   0  0
    0.3241    1.2207    0.0000 O   0  0
   -0.3241   -0.6552    0.0000 C   0  0
   -0.9724   -0.2828    0.0000 O   0  0
   -0.3241   -1.4103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C05682
HMDB04110
CPD-764
DB02823

> <Synonyms>
Phosphonoacetate
 Phosphonoacetic acid
 Fosfonet
Phosphonoacetate
phosphonoacetate
Phosphonoacetic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphonoacetate

> <Canonical_Smiles>
OC(=O)CP(=O)(O)O

> <MMDid>
3590

> <Molecular_Formula>
C2H5O5P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.987462

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
   -1.3828   -1.0621    0.0000 C   0  0  1  0  0  0
   -0.6690   -0.6552    0.0000 C   0  0  1  0  0  0
   -2.1034   -0.6483    0.0000 C   0  0  1  0  0  0
   -1.3759   -1.8862    0.0000 C   0  0
   -0.6759    0.1690    0.0000 C   0  0  1  0  0  0
    0.1207   -0.9138    0.0000 C   0  0
   -2.8207   -1.0586    0.0000 C   0  0  2  0  0  0
   -2.1138    0.1759    0.0000 C   0  0
   -2.0862   -2.2931    0.0000 C   0  0
   -0.6517   -2.3000    0.0000 O   0  0
    0.0931    0.4241    0.0000 C   0  0  2  0  0  0
   -1.4000    0.5828    0.0000 C   0  0  2  0  0  0
   -0.7069    1.0552    0.0000 C   0  0
    0.5966   -0.2483    0.0000 C   0  0
   -2.8103   -1.8793    0.0000 C   0  0  2  0  0  0
   -3.5448   -0.6448    0.0000 C   0  0
   -2.8276   -0.2345    0.0000 C   0  0
    0.4483    1.2103    0.0000 C   0  0  1  0  0  0
   -1.4103    1.4034    0.0000 O   0  0
   -3.5241   -2.2862    0.0000 C   0  0
   -4.2586   -1.0517    0.0000 C   0  0
    1.1414    1.3828    0.0000 C   0  0
   -0.2690    1.9276    0.0000 C   0  0
   -4.2483   -1.8724    0.0000 C   0  0  1  0  0  0
    1.8655    0.9759    0.0000 C   0  0
   -5.0724   -2.3793    0.0000 O   0  0
    2.5724    1.3724    0.0000 C   0  0
    3.2793    0.9483    0.0000 N   0  0
    2.5862    2.2034    0.0000 O   0  0
    4.0000    1.3517    0.0000 C   0  0
    4.7103    0.9276    0.0000 C   0  0
    5.4310    1.3276    0.0000 P   0  0
    6.2552    1.3276    0.0000 O   0  0
    5.4241    0.5034    0.0000 O   0  0
    5.4241    2.1552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  1
 21 24  1  0
M  END
> <Source_Id>
C05683

> <Synonyms>
2-Aminoethylphosphocholate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminoethylphosphocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
3591

> <Molecular_Formula>
C26H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.301191

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    2.6375   -5.7167    0.0000 Se  0  0
    2.6333   -4.8917    0.0000 O   0  0
    1.8125   -5.7167    0.0000 O   0  5
    2.6333   -6.5417    0.0000 O   0  5
  1  3  1  0
  1  2  2  0
  1  4  1  0
M  CHG  2   3  -1   4  -1
M  END
> <Source_Id>
C05684
HMDB11119
SELENITE

> <Synonyms>
Selenite
Selenite
selenite

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Selenite

> <Canonical_Smiles>
[O-][Se](=O)[O-]

> <MMDid>
3592

> <Molecular_Formula>
O3Se

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
121.9061236

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    8.7674   -5.6449    0.0000 N   0  0
    9.3915   -6.0794    0.0000 C   0  0
    8.0087   -5.8898    0.0000 C   0  0  2  0  0  0
    9.0501   -4.8208    0.0000 C   0  0
   10.1191   -5.5449    0.0000 C   0  0
    9.4742   -6.9174    0.0000 N   0  0
    7.3363   -5.3863    0.0000 O   0  0
    7.7536   -6.6277    0.0000 C   0  0  1  0  0  0
    9.9053   -4.8242    0.0000 N   0  0
   10.8605   -5.8691    0.0000 C   0  0
   10.2536   -7.2656    0.0000 C   0  0
    6.6811   -5.8553    0.0000 C   0  0  1  0  0  0
    6.9363   -6.6277    0.0000 C   0  0  1  0  0  0
    8.2294   -7.3001    0.0000 O   0  0
   10.9570   -6.7449    0.0000 N   0  0
   11.5156   -5.3829    0.0000 N   0  0
    5.9018   -5.6036    0.0000 C   0  0
    6.6742   -7.4070    0.0000 O   0  0
    5.2915   -6.1553    0.0000 O   0  0
    4.4639   -6.1553    0.0000 P   0  0
    3.6398   -6.1553    0.0000 O   0  0
    4.4605   -6.9794    0.0000 O   0  0
    4.4605   -5.3311    0.0000 O   0  0
    2.8156   -6.1518    0.0000 Se  0  0
    1.9915   -6.1518    0.0000 O   0  0
    2.8122   -6.9760    0.0000 O   0  0
    2.8122   -5.3242    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C05686
HMDB04112
HMDB11109

> <Synonyms>
Adenylylselenate
 Adenosine-5'-phosphoselenate
Adenylylselenate
Adenylylselenate

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Adenylylselenate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
3593

> <Molecular_Formula>
C10H14N5O10PSe

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.9703086

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.1724   -0.3069    0.0000 C   0  0
    1.0517    0.4069    0.0000 C   0  0
   -1.4000    0.4034    0.0000 C   0  0
   -0.1759   -1.7241    0.0000 N   0  0
    2.2828   -0.3000    0.0000 O   0  0
    1.0483    1.8241    0.0000 O   0  0
   -2.6310   -0.3034    0.0000 Se  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C05688
L-SELENOCYSTEINE
C05688
M_selcys_c
DB02345

> <Synonyms>
Selenocysteine
L-selenocysteine
Selenocysteine
Selenocysteine
Selenocysteine

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Selenocysteine

> <Canonical_Smiles>
NC(C[SeH])C(=O)O

> <MMDid>
3594

> <Molecular_Formula>
C3H7NO2Se

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.9701556

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.1828   -0.2103    0.0000 C   0  0
   -0.5379    0.2034    0.0000 C   0  0
    0.8966    0.2069    0.0000 C   0  0
    0.1793   -1.0379    0.0000 N   0  0
   -1.2552   -0.2034    0.0000 Se  0  0
    1.6138   -0.2034    0.0000 O   0  0
    0.8931    1.0345    0.0000 O   0  0
   -1.9724    0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C05689

> <Synonyms>
Se-Methylselenocysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Se-Methylselenocysteine

> <Canonical_Smiles>
C[Se]CC(N)C(=O)O

> <MMDid>
3595

> <Molecular_Formula>
C4H9NO2Se

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.9858056

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.6448   -0.2862    0.0000 C   0  0
   -0.0724    0.1207    0.0000 C   0  0
    1.3621    0.1276    0.0000 C   0  0
    0.6483   -1.1138    0.0000 N   0  0
   -0.7897   -0.2897    0.0000 C   0  0
    2.0793   -0.2828    0.0000 O   0  0
    1.3586    0.9552    0.0000 O   0  0
   -1.5035    0.1172    0.0000 Se  0  3
   -2.2207   -0.2931    0.0000 C   0  0
   -1.5069    0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C05690

> <Synonyms>
Se-Methylselenomethionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Se-Methylselenomethionine

> <Canonical_Smiles>
C[Se+](C)CCC(N)C(=O)O

> <MMDid>
3596

> <Molecular_Formula>
C6H14NO2Se

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
206.0254796

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   -1.7552    0.4517    0.0000 N   0  0
   -2.5103    0.6931    0.0000 C   0  0
   -1.2586   -1.1517    0.0000 C   0  0  2  0  0  0
   -1.2897    1.0966    0.0000 C   0  0
   -2.5138    1.4897    0.0000 C   0  0
   -3.2000    0.3000    0.0000 N   0  0
   -0.6207   -1.6172    0.0000 O   0  0
   -1.0207   -0.3931    0.0000 C   0  0  1  0  0  0
   -1.7552    1.7379    0.0000 N   0  0
   -3.2000    1.8897    0.0000 C   0  0
   -3.8828    0.6931    0.0000 C   0  0
    0.0000   -1.1483    0.0000 C   0  0  1  0  0  0
   -0.2241   -0.3931    0.0000 C   0  0  1  0  0  0
   -0.9241    0.3241    0.0000 O   0  0
   -3.8828    1.4897    0.0000 N   0  0
   -3.2034    2.6828    0.0000 N   0  0
    0.6828   -0.7414    0.0000 C   0  0
    0.2517    0.2379    0.0000 O   0  0
    1.6655   -0.7517    0.0000 Se  0  0
    2.3793   -1.1483    0.0000 C   0  0
    1.6897    0.0448    0.0000 C   0  0
    3.0655   -0.7517    0.0000 C   0  0
    3.7586   -1.1517    0.0000 C   0  0
    4.4414   -0.8103    0.0000 C   0  0
    3.7552   -1.9414    0.0000 N   0  0
    5.1069   -1.1862    0.0000 O   0  0
    4.4448    0.0448    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  2  0
 12 13  1  0
M  END
> <Source_Id>
C05691

> <Synonyms>
Se-Adenosylselenomethionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Se-Adenosylselenomethionine

> <Canonical_Smiles>
C[SeH](CCC(N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
3597

> <Molecular_Formula>
C15H24N6O5Se

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.1032956

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    1.8483   -0.0276    0.0000 N   0  0
    2.6345    0.2241    0.0000 C   0  0
    1.0586   -0.2897    0.0000 C   0  0  1  0  0  0
    1.3621    0.6448    0.0000 C   0  0
    2.6379    1.0552    0.0000 C   0  0
    3.3483   -0.1862    0.0000 N   0  0
    0.3862    0.2000    0.0000 O   0  0
    0.8000   -1.0793    0.0000 C   0  0  1  0  0  0
    1.8517    1.3103    0.0000 N   0  0
    3.3483    1.4724    0.0000 C   0  0
    4.0621    0.2241    0.0000 C   0  0
   -0.2897   -0.2897    0.0000 C   0  0  1  0  0  0
   -0.0276   -1.0793    0.0000 C   0  0  1  0  0  0
    1.2724   -1.8621    0.0000 O   0  0
    4.0621    1.0552    0.0000 N   0  0
    3.3448    2.3000    0.0000 N   0  0
   -1.0759   -0.0276    0.0000 C   0  0
   -0.5172   -1.7483    0.0000 O   0  0
   -1.7931   -0.4448    0.0000 Se  0  0
   -2.5103   -0.0276    0.0000 C   0  0
   -3.2276   -0.4448    0.0000 C   0  0
   -3.9448   -0.0276    0.0000 C   0  0
   -4.6586   -0.4448    0.0000 C   0  0
   -3.9448    0.8000    0.0000 N   0  0
   -5.3793   -0.0276    0.0000 O   0  0
   -4.6586   -1.2759    0.0000 O   0  0
  1  2  1  1
  3  1  1  6
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
  5  9  1  0
 11 15  2  0
 12 13  1  0
M  END
> <Source_Id>
C05692
HMDB11117

> <Synonyms>
Se-Adenosylselenohomocysteine
Se-Adenosylselenohomocysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Se-Adenosylselenohomocysteine

> <Canonical_Smiles>
NC(CC[Se]C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
3598

> <Molecular_Formula>
C14H20N6O5Se

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.0719956

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    1.4103   -0.0690    0.0000 C   0  0
    0.7138   -0.4724    0.0000 N   0  0
    2.1000   -0.4690    0.0000 C   0  0
    1.4069    0.7345    0.0000 C   0  0
    0.0172   -0.0724    0.0000 C   0  0
    2.7966   -0.0655    0.0000 Se  0  0
    2.1207    1.1655    0.0000 O   0  0
    0.7103    1.1345    0.0000 O   0  0
   -0.6793   -0.4759    0.0000 C   0  0
    0.0172    0.7310    0.0000 O   0  0
    3.8690   -0.4552    0.0000 C   0  0
   -1.3690   -0.0759    0.0000 C   0  0
   -2.0655   -0.4828    0.0000 C   0  0
   -2.7621   -0.0828    0.0000 C   0  0
   -2.0655   -1.2862    0.0000 N   0  0
   -2.7621    0.7241    0.0000 O   0  0
   -3.4586   -0.4862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C05695
HMDB10716

> <Synonyms>
gamma-Glutamyl-Se-methylselenocysteine
 5-L-Glutamyl-Se-methylselenocysteine
Gamma-Glutamyl-Se-methylselenocysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
gamma-Glutamyl-Se-methylselenocysteine

> <Canonical_Smiles>
C[Se]CC(NC(=O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
3599

> <Molecular_Formula>
C9H16N2O5Se

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.0283996

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    1.5276   -0.3966    0.0000 C   0  0  1  0  0  0
    2.0931    0.1759    0.0000 N   0  0
    1.2724   -1.1586    0.0000 C   0  0  1  0  0  0
    0.8724    0.0759    0.0000 O   0  0
    2.7793    0.5828    0.0000 C   0  0
    1.4000    0.5793    0.0000 C   0  0
    0.4724   -1.1586    0.0000 C   0  0  1  0  0  0
    1.6793   -1.9241    0.0000 O   0  0
    0.2241   -0.3966    0.0000 C   0  0  1  0  0  0
    2.7828    1.3793    0.0000 C   0  0
    3.5414    0.3310    0.0000 N   0  0
    1.4000    1.3793    0.0000 N   0  0
   -0.1517   -2.0103    0.0000 O   0  0
   -0.5345   -0.1517    0.0000 C   0  0
    2.0931    1.7793    0.0000 C   0  0
    3.5414    1.6241    0.0000 N   0  0
    4.0103    0.9793    0.0000 C   0  0
   -0.9517   -2.0103    0.0000 P   0  0
   -1.1069    0.4241    0.0000 O   0  0
    2.0897    2.5793    0.0000 N   0  0
   -0.9552   -1.2103    0.0000 O   0  0
   -1.7552   -2.0035    0.0000 O   0  0
   -0.9552   -2.8103    0.0000 O   0  0
   -1.9069    0.4241    0.0000 P   0  0
   -2.7103    0.4276    0.0000 O   0  0
   -1.9000    1.2241    0.0000 O   0  0
   -1.9103   -0.3793    0.0000 O   0  0
   -4.0138    0.4310    0.0000 Se  0  0
   -4.8966    0.4310    0.0000 O   0  0
   -3.9966   -0.4172    0.0000 O   0  0
   -4.0379    1.2000    0.0000 O   0  5
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  9 14  1  1
 10 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  7  9  1  0
 12 15  1  0
 16 17  2  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C05696

> <Synonyms>
3'-Phosphoadenylylselenate
 3'-Phosphoadenosine-5'-phosphoselanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Phosphoadenylylselenate

> <Canonical_Smiles>
NC1=C2N=CNC2=N(C=N1)[C@@H]3O[C@H](COP(=O)(O)O[Se](=O)(=O)[O-])[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
3600

> <Molecular_Formula>
C10H15N5O13P2Se

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
548.9360916

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Se  0  0
    0.8276    0.0000    0.0000 O   0  0
   -0.8241    0.0034    0.0000 O   0  0
   -0.0034    0.8241    0.0000 O   0  0
   -0.0034   -0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
M  END
> <Source_Id>
C05697
SELENATE

> <Synonyms>
Selenate
 Selenic acid
selenate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Selenate

> <Canonical_Smiles>
O[Se](=O)(=O)O

> <MMDid>
3601

> <Molecular_Formula>
H2O4Se

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.9177866

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.1828   -0.2069    0.0000 C   0  0
   -0.5379    0.2069    0.0000 C   0  0
    0.8966    0.2069    0.0000 C   0  0
    0.1828   -1.0345    0.0000 N   0  0
   -1.2552   -0.2069    0.0000 C   0  0
    1.6138   -0.2069    0.0000 O   0  0
    0.8966    1.0345    0.0000 O   0  0
   -1.9759    0.2069    0.0000 Se  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C05698
HMDB04119
C05698

> <Synonyms>
Selenohomocysteine
Selenohomocysteine
Selenohomocysteine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Selenohomocysteine

> <Canonical_Smiles>
NC(CC[SeH])C(=O)O

> <MMDid>
3602

> <Molecular_Formula>
C4H9NO2Se

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.9858056

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   19.1100  -16.5200    0.0000 C   0  0
   20.3000  -15.8200    0.0000 C   0  0
   17.8500  -15.8200    0.0000 C   0  0
   19.1100  -17.9200    0.0000 N   0  0
   21.4900  -16.5200    0.0000 C   0  0
   16.6600  -16.5200    0.0000 O   0  0
   17.8500  -14.4200    0.0000 O   0  0
   22.7500  -15.8200    0.0000 Se  0  0
   23.9400  -16.5200    0.0000 C   0  0
   25.1300  -15.8200    0.0000 C   0  0
   26.3900  -16.5200    0.0000 C   0  0
   25.1300  -14.4200    0.0000 N   0  0
   27.5800  -15.8200    0.0000 O   0  0
   26.3900  -17.9200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C05699
HMDB06343
C05699

> <Synonyms>
Selenocystathionine
Selenocystathionine
Selenocystathionine

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Selenocystathionine

> <Canonical_Smiles>
NC(CC[Se]CC(N)C(=O)O)C(=O)O

> <MMDid>
3603

> <Molecular_Formula>
C7H14N2O4Se

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.0178346

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.2586    0.3000    0.0000 C   0  0
   -0.9759   -0.1138    0.0000 C   0  0
    0.4552   -0.1103    0.0000 C   0  0
   -1.6931    0.2931    0.0000 C   0  0
   -0.9724   -0.9448    0.0000 N   0  0
    1.1690    0.3034    0.0000 O   0  0
   -1.6931    1.1241    0.0000 O   0  0
   -2.4103   -0.1172    0.0000 O   0  0
    1.8862   -0.1069    0.0000 C   0  0
    2.6034    0.3069    0.0000 C   0  0
    1.8897   -0.9345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C05700
CPD-667

> <Synonyms>
O-Acetylhomoserine
O-acetyl-L-homoserine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
O-Acetylhomoserine

> <Canonical_Smiles>
CC(=O)OCCC(N)C(=O)O

> <MMDid>
3604

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.8138   -0.1897    0.0000 C   0  0
    0.0966    0.2207    0.0000 O   0  0
    1.5276    0.2241    0.0000 C   0  0
    0.8138   -1.0172    0.0000 O   0  0
   -0.6207   -0.1931    0.0000 C   0  0
    2.2448   -0.1862    0.0000 C   0  0
   -1.3379    0.2138    0.0000 C   0  0
    2.9586    0.2276    0.0000 C   0  0
   -2.0552   -0.1966    0.0000 C   0  0
    3.6759   -0.1793    0.0000 O   0  0
    2.9552    1.0552    0.0000 O   0  0
   -2.7655    0.2103    0.0000 C   0  0
   -2.0517   -1.0276    0.0000 N   0  0
   -2.7690    1.0414    0.0000 O   0  0
   -3.4828   -0.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C05701
O-SUCCINYL-L-HOMOSERINE

> <Synonyms>
O-Succinylhomoserine
O-succinyl-L-homoserine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
O-Succinylhomoserine

> <Canonical_Smiles>
NC(CCOC(=O)CCC(=O)O)C(=O)O

> <MMDid>
3605

> <Molecular_Formula>
C8H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.074289

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.3724   -0.1793    0.0000 C   0  0
    0.3724    0.1793    0.0000 Se  0  0
  1  2  1  0
M  END
> <Source_Id>
C05703

> <Synonyms>
Methaneselenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methaneselenol

> <Canonical_Smiles>
C[SeH]

> <MMDid>
3606

> <Molecular_Formula>
CH4Se

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.9537766

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    1.9035    0.2207    0.0000 C   0  0
    1.2103   -0.1793    0.0000 C   0  0
    2.6000   -0.1793    0.0000 C   0  0
    1.9035    1.0207    0.0000 N   0  0
    0.5172    0.2207    0.0000 Se  0  0
    3.2931    0.2207    0.0000 O   0  0
    2.6000   -0.9793    0.0000 O   0  0
   -0.5172   -0.2207    0.0000 Se  0  0
   -1.2103    0.1793    0.0000 C   0  0
   -1.9035   -0.2207    0.0000 C   0  0
   -2.6000    0.1793    0.0000 C   0  0
   -1.9035   -1.0207    0.0000 N   0  0
   -3.2931   -0.2207    0.0000 O   0  0
   -2.6000    0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C05704
HMDB04122

> <Synonyms>
Selenocystine
Selenocystine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Selenocystine

> <Canonical_Smiles>
NC(C[Se][Se]CC(N)C(=O)O)C(=O)O

> <MMDid>
3607

> <Molecular_Formula>
C6H12N2O4Se2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
2

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.9246612

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.3172   -0.0897    0.0000 C   0  0
   -0.3966    0.3172    0.0000 C   0  0
    1.0345    0.3241    0.0000 C   0  0
    0.3172   -0.9172    0.0000 N   0  0
   -1.1138   -0.0931    0.0000 Se  0  0
    1.7483   -0.0862    0.0000 O   0  0
    1.0310    1.1517    0.0000 O   0  0
   -1.8310    0.3138    0.0000 O   0  0
   -1.1103   -0.9241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C05705

> <Synonyms>
Selenocysteine seleninic acid
 Selenocysteine seleninate
 3-Seleninoalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Selenocysteine seleninic acid

> <Canonical_Smiles>
NC(C[Se](=O)O)C(=O)O

> <MMDid>
3608

> <Molecular_Formula>
C3H7NO4Se

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.9599856

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -1.5207   -0.6724    0.0000 Se  0  0
    0.2759    0.3724    0.0000 C   0  0
   -3.3138    0.4966    0.0000 C   0  0
   -1.5241    1.3931    0.0000 O   0  0
    2.1138   -0.7483    0.0000 C   0  0
   -5.0621   -0.5897    0.0000 C   0  0
    3.9000    0.2897    0.0000 C   0  0
    2.1069   -2.8138    0.0000 N   0  0
   -6.5621    0.6621    0.0000 C   0  0
    5.6897   -0.7414    0.0000 O   0  0
    3.8931    2.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C05706

> <Synonyms>
Se-Propenylselenocysteine Se-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Se-Propenylselenocysteine Se-oxide

> <Canonical_Smiles>
C\C=C\[Se](=O)CC(N)C(=O)O

> <MMDid>
3609

> <Molecular_Formula>
C6H11NO3Se

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.9963706

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -1.0448    2.6345    0.0000 C   0  0
    0.7897    1.5138    0.0000 C   0  0
   -2.9138    1.5586    0.0000 C   0  0
    2.5793    2.5517    0.0000 C   0  0
    0.7897    0.2138    0.0000 N   0  0
   -4.7793    2.6379    0.0000 Se  0  0
    4.3690    1.5207    0.0000 O   0  0
    2.5724    4.6172    0.0000 O   0  0
   -4.7931   -1.4483    0.0000 Se  0  0
   -3.2966   -2.2862    0.0000 C   0  0
   -1.6138   -1.5586    0.0000 C   0  0
   -0.1655   -2.3690    0.0000 C   0  0
    1.5035   -1.5552    0.0000 C   0  0
   -0.1655   -4.1241    0.0000 N   0  0
    2.9172   -3.2862    0.0000 O   0  0
    3.2483   -0.6172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C05707

> <Synonyms>
Selenohomocystine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Selenohomocystine

> <Canonical_Smiles>
NC(CC[Se][Se]CCC(N)C(=O)O)C(=O)O

> <MMDid>
3610

> <Molecular_Formula>
C8H16N2O4Se2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
2

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.9559612

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    1.6965   -0.8483    0.0000 C   0  0
   -0.1379    0.2724    0.0000 C   0  0
    3.4862    0.1897    0.0000 C   0  0
    1.6965   -2.1483    0.0000 N   0  0
   -2.0069   -0.8000    0.0000 C   0  0
    5.2759   -0.8379    0.0000 O   0  0
    3.4793    2.2552    0.0000 O   0  0
   -3.8724    0.2759    0.0000 Se  0  0
   -5.7448   -0.7966    0.0000 C   0  0
   -3.8759    2.4345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05708
C05708
DB02958

> <Synonyms>
Selenomethionine Se-oxide
Selenomethionine se-oxide
Selenomethionine Selenoxide

> <Source>
KEGG_Compound
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Selenomethionine Se-oxide

> <Canonical_Smiles>
C[Se](=O)CCC(N)C(=O)O

> <MMDid>
3611

> <Molecular_Formula>
C5H11NO3Se

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.9963706

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   -0.3414   -2.0690    0.0000 C   0  0
   -1.1793   -1.0690    0.0000 N   0  0
    0.9172   -1.7276    0.0000 C   0  0
   -0.3448   -3.3690    0.0000 C   0  0
   -0.2655   -0.1414    0.0000 C   0  0
    2.1759   -2.0586    0.0000 C   0  0
   -1.4724   -4.0138    0.0000 O   0  0
    0.7793   -4.0207    0.0000 O   0  0
   -1.2655    0.8586    0.0000 C   0  0
    1.1517   -0.1414    0.0000 O   0  0
    3.4759   -2.0586    0.0000 N   0  0
   -0.2621    1.8586    0.0000 C   0  0
   -1.2621    2.8586    0.0000 C   0  0
   -0.1724    3.7724    0.0000 C   0  0
   -2.6793    2.8586    0.0000 N   0  0
    1.1621    3.2897    0.0000 O   0  0
   -0.4241    5.1724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
C05711

> <Synonyms>
gamma-Glutamyl-beta-cyanoalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Glutamyl-beta-cyanoalanine

> <Canonical_Smiles>
NC(CCC(=O)NC(CC#N)C(=O)O)C(=O)O

> <MMDid>
3612

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   25.5405  -18.6034    0.0000 C   0  0
   26.7452  -17.9015    0.0000 C   0  0
   24.3356  -17.9073    0.0000 C   0  0
   25.5346  -20.0011    0.0000 N   0  0
   27.9676  -18.5974    0.0000 O   0  0
   26.7395  -16.4978    0.0000 O   0  0
   23.1192  -18.6151    0.0000 C   0  0
   21.9143  -17.9132    0.0000 C   0  0
   20.6978  -18.6151    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  3  0
M  END
> <Source_Id>
C05717
LMFA01100038

> <Synonyms>
alpha-Amino-gamma-cyanobutanoate
 2-Amino-4-cyanobutanoic acid
LMFA01100038

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Amino-gamma-cyanobutanoate

> <Canonical_Smiles>
NC(CCC#N)C(=O)O

> <MMDid>
3613

> <Molecular_Formula>
C5H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.058578

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   -0.3483   -0.3172    0.0000 C   0  0
   -0.3483    0.5069    0.0000 C   0  0
   -1.0621   -0.7310    0.0000 N   0  0
    0.3655   -0.7310    0.0000 C   0  0
    0.3655    0.9207    0.0000 C   0  0
   -1.0621   -1.8310    0.0000 C   0  0
    0.3655   -1.5552    0.0000 O   0  0
    1.0828   -0.3172    0.0000 O   0  0
    0.3655    1.7448    0.0000 C   0  0
   -1.7759   -2.2448    0.0000 C   0  0
   -0.3483   -2.2448    0.0000 O   0  0
    1.4103    2.1552    0.0000 N   0  0
   -0.3483    2.1552    0.0000 O   0  0
   -1.7759   -3.0690    0.0000 C   0  0
    1.4103    2.9828    0.0000 C   0  0
    2.1310    1.7448    0.0000 C   0  0
   -2.4897   -3.4793    0.0000 C   0  0
    2.1310    3.3931    0.0000 C   0  0
    2.1241    0.9207    0.0000 O   0  0
    2.8448    2.1552    0.0000 O   0  0
   -2.4897   -4.3069    0.0000 C   0  0
   -3.2069   -3.0690    0.0000 N   0  0
    2.1310    4.2207    0.0000 C   0  0
   -3.2069   -4.7172    0.0000 O   0  0
   -1.7759   -4.7172    0.0000 O   0  0
    2.8448    4.6310    0.0000 O   0  0
    1.4103    4.6310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 12 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 23 27  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9   1   2   3   4   5   7   8   9  13
M  SBL   1  2   5  11
M  SDI   1  4   -0.6690   -1.3724   -1.4897   -1.3724
M  SDI   1  4    0.7207    2.3897    0.7207    1.5483
M  END
> <Source_Id>
C05723

> <Synonyms>
Poly-gamma-D-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Poly-gamma-D-glutamate

> <Canonical_Smiles>
NC(CCC(=O)NC(CCC(=O)N(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
3614

> <Molecular_Formula>
C14H21N3O10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.122697

$$$$

  SciTegic01210910582D

 29 28  0  0  1  0            999 V2000
   -1.4172    0.0241    0.0000 C   0  0  2  0  0  0
   -1.9931   -0.3310    0.0000 N   0  0
   -0.8207   -0.2931    0.0000 C   0  0
   -1.4379    0.7034    0.0000 C   0  0
   -2.5897   -0.0103    0.0000 C   0  0
   -0.2448    0.0621    0.0000 N   0  0
   -0.8000   -0.9690    0.0000 O   0  0
   -0.8655    1.0586    0.0000 S   0  0
   -3.1655   -0.3690    0.0000 C   0  0
   -2.6103    0.6655    0.0000 O   0  0
    0.3517   -0.2552    0.0000 C   0  0
   -3.7621   -0.0483    0.0000 C   0  0
    0.9241    0.1000    0.0000 C   0  0
   -4.3345   -0.4069    0.0000 C   0  0  1  0  0  0
    1.5207   -0.2172    0.0000 N   0  0
    0.9034    0.7759    0.0000 O   0  0
   -4.9345   -0.0862    0.0000 C   0  0
   -4.3138   -1.0828    0.0000 N   0  0
    2.0966    0.1379    0.0000 C   0  0
   -5.4931   -0.4724    0.0000 O   0  0
   -4.9241    0.5897    0.0000 O   0  0
    2.6931   -0.1828    0.0000 C   0  0
    3.2690    0.1759    0.0000 C   0  0
    3.8655   -0.1448    0.0000 N   0  0
    4.4414    0.2138    0.0000 C   0  0
    5.0379   -0.1069    0.0000 C   0  0
    5.6103    0.2517    0.0000 C   0  0
    6.2069   -0.0690    0.0000 C   0  0
    6.7828    0.2897    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 17 20  1  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C05730

> <Synonyms>
Glutathionylspermidine
 N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glutathionylspermidine

> <Canonical_Smiles>
NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O

> <MMDid>
3615

> <Molecular_Formula>
C17H34N6O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.23114

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    5.1609  -10.8578    0.0000 C   0  0  2  0  0  0
    4.5471  -11.4060    0.0000 O   0  0
    5.8505  -10.3612    0.0000 O   0  0
    5.4126  -11.6267    0.0000 C   0  0  2  0  0  0
    4.5816  -10.2681    0.0000 C   0  0
    3.8333  -11.8198    0.0000 C   0  0  1  0  0  0
    6.5161  -10.8440    0.0000 C   0  0  1  0  0  0
    6.2505  -11.6267    0.0000 C   0  0  1  0  0  0
    4.9264  -12.2991    0.0000 O   0  0
    3.8264  -10.6129    0.0000 O   0  0
    3.1092  -11.4060    0.0000 O   0  0
    3.8333  -12.6474    0.0000 C   0  0  1  0  0  0
    7.3057  -10.5957    0.0000 C   0  0
    6.7299  -12.3026    0.0000 O   0  0
    2.3988  -11.8233    0.0000 C   0  0  1  0  0  0
    3.1092  -13.0612    0.0000 C   0  0
    4.5436  -13.0612    0.0000 O   0  0
    7.8023  -11.2612    0.0000 O   0  0
    2.3988  -12.6474    0.0000 C   0  0  2  0  0  0
    1.6816  -11.4060    0.0000 C   0  0
    3.1092  -13.8888    0.0000 O   0  0
    1.6816  -13.0612    0.0000 O   0  0
    1.0505  -11.9440    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  0
 15 20  1  1
 16 21  2  0
 19 22  1  6
 20 23  1  0
  7  8  1  0
 16 19  1  0
M  END
> <Source_Id>
C05731

> <Synonyms>
3-Ketosucrose
 3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ketosucrose

> <Canonical_Smiles>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
3616

> <Molecular_Formula>
C12H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.100565

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    0.4310    0.3828    0.0000 C   0  0
   -0.2000    0.0138    0.0000 C   0  0  2  0  0  0
    0.9828    0.0172    0.0000 O   0  0
    0.4276    1.1172    0.0000 O   0  0
   -0.8345    0.3793    0.0000 C   0  0
   -0.2069   -0.7207    0.0000 N   0  0
    1.7103   -0.5172    0.0000 P   0  0
   -1.4621    0.0138    0.0000 C   0  0
    1.6897   -1.3966    0.0000 O   0  0
    2.3241   -0.9241    0.0000 O   0  0
    2.0793    0.1345    0.0000 O   0  0
   -2.1000    0.3759    0.0000 C   0  0
   -2.7345    0.0103    0.0000 O   0  0
   -2.1069    1.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C05765

> <Synonyms>
L-Glutamyl 1-phosphate
 alpha-L-Glutamyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Glutamyl 1-phosphate

> <Canonical_Smiles>
N[C@@H](CCC(=O)O)C(=O)OP(=O)(O)O

> <MMDid>
3617

> <Molecular_Formula>
C5H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.019491

$$$$

  SciTegic01210910582D

 60 64  0  0  0  0            999 V2000
   -1.3552    1.8759    0.0000 C   0  0
   -1.8897    1.3517    0.0000 C   0  0
   -0.6897    1.5241    0.0000 C   0  0
   -1.3414    2.6241    0.0000 C   0  0
   -1.5552    0.6759    0.0000 C   0  0
   -2.6414    1.3586    0.0000 C   0  0
   -0.0069    1.7828    0.0000 C   0  0
   -0.8138    0.7862    0.0000 N   0  0
   -1.9897    3.0103    0.0000 C   0  0
   -1.9103   -0.0172    0.0000 C   0  0
   -3.0138    2.0103    0.0000 C   0  0
    0.6586    1.5035    0.0000 C   0  0
   -1.9724    3.7586    0.0000 C   0  0
   -1.5552   -0.7000    0.0000 C   0  0
   -3.7655    2.0103    0.0000 O   0  0
   -2.6345    2.6586    0.0000 O   0  0
    1.3069    1.8862    0.0000 C   0  0
    0.8172    0.7690    0.0000 N   0  0
   -2.6138    4.1483    0.0000 O   0  0
   -1.3138    4.1207    0.0000 O   0  0
   -1.8931   -1.3724    0.0000 C   0  0
   -0.8103   -0.8138    0.0000 N   0  0
    1.8621    1.3862    0.0000 C   0  0
    1.3035    2.6379    0.0000 C   0  0
    1.5621    0.6966    0.0000 C   0  0
   -1.3586   -1.8966    0.0000 C   0  0
   -2.6414   -1.3828    0.0000 C   0  0
   -0.6897   -1.5552    0.0000 C   0  0
    2.6103    1.3897    0.0000 C   0  0
    1.9517    3.0138    0.0000 C   0  0
    1.8448    0.0034    0.0000 C   0  0
   -1.3655   -2.6448    0.0000 C   0  0
   -3.0035   -2.0414    0.0000 C   0  0
   -0.0069   -1.8069    0.0000 C   0  0
    2.9862    2.0414    0.0000 C   0  0
    1.9483    3.7690    0.0000 O   0  0
    2.6000    2.6379    0.0000 O   0  0
    1.5448   -0.6897    0.0000 C   0  0
   -2.0207   -3.0172    0.0000 C   0  0
   -3.7552   -2.0483    0.0000 C   0  0
    0.6655   -1.5241    0.0000 C   0  0
    3.7345    2.0414    0.0000 C   0  0
    1.8655   -1.3690    0.0000 C   0  0
    0.8000   -0.7862    0.0000 N   0  0
   -2.0241   -3.7724    0.0000 O   0  0
   -2.6655   -2.6310    0.0000 O   0  0
   -4.1172   -2.7069    0.0000 O   0  0
   -4.1345   -1.4034    0.0000 O   0  0
    1.3241   -1.8828    0.0000 C   0  0
    4.1069    2.6966    0.0000 O   0  0
    4.1069    1.3931    0.0000 O   0  0
    2.6172   -1.3828    0.0000 C   0  0
    1.3966   -2.6276    0.0000 C   0  0
    2.9828   -2.0379    0.0000 C   0  0
    2.0828   -2.9379    0.0000 C   0  0
    3.7379   -2.0448    0.0000 O   0  0
    2.5931   -2.6828    0.0000 O   0  0
    2.1517   -3.6862    0.0000 C   0  0
    2.8379   -3.9931    0.0000 O   0  0
    1.5379   -4.1138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  2  0
 14 22  1  0
 17 23  1  0
 17 24  1  0
 18 25  1  0
 21 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 32 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 38 43  2  0
 38 44  1  0
 39 45  1  0
 39 46  2  0
 40 47  1  0
 40 48  2  0
 41 49  2  0
 42 50  1  0
 42 51  2  0
 43 52  1  0
 49 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
  5  8  1  0
 23 25  2  0
 26 28  2  0
 41 44  1  0
 43 49  1  0
M  END
> <Source_Id>
C05766
HMDB02211

> <Synonyms>
Uroporphyrinogen I
Uroporphyrinogen I

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Uroporphyrinogen I

> <Canonical_Smiles>
OC(=O)CCc1c(CC(=O)O)c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O

> <MMDid>
3618

> <Molecular_Formula>
C40H44N4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.275236

$$$$

  SciTegic01210910582D

 60 64  0  0  0  0            999 V2000
   -1.3552    1.8759    0.0000 C   0  0
   -1.8897    1.3517    0.0000 C   0  0
   -0.6897    1.5241    0.0000 C   0  0
   -1.3414    2.6241    0.0000 C   0  0
   -1.5552    0.6759    0.0000 C   0  0
   -2.6414    1.3586    0.0000 C   0  0
   -0.0069    1.7828    0.0000 C   0  0
   -0.8138    0.7862    0.0000 N   0  0
   -1.9897    3.0103    0.0000 C   0  0
   -1.9103   -0.0172    0.0000 C   0  0
   -3.0138    2.0103    0.0000 C   0  0
    0.6586    1.5035    0.0000 C   0  0
   -1.9724    3.7586    0.0000 C   0  0
   -1.5552   -0.7000    0.0000 C   0  0
   -3.7655    2.0103    0.0000 O   0  0
   -2.6345    2.6586    0.0000 O   0  0
    1.3069    1.8862    0.0000 C   0  0
    0.8172    0.7690    0.0000 N   0  0
   -2.6138    4.1483    0.0000 O   0  0
   -1.3138    4.1207    0.0000 O   0  0
   -1.8931   -1.3724    0.0000 C   0  0
   -0.8103   -0.8138    0.0000 N   0  0
    1.8621    1.3862    0.0000 C   0  0
    1.3035    2.6379    0.0000 C   0  0
    1.5621    0.6966    0.0000 C   0  0
   -1.3586   -1.8966    0.0000 C   0  0
   -2.6414   -1.3828    0.0000 C   0  0
   -0.6897   -1.5552    0.0000 C   0  0
    2.6103    1.3897    0.0000 C   0  0
    1.9517    3.0138    0.0000 C   0  0
    1.8448    0.0034    0.0000 C   0  0
   -1.3655   -2.6448    0.0000 C   0  0
   -3.0035   -2.0414    0.0000 C   0  0
   -0.0069   -1.8069    0.0000 C   0  0
    2.9862    2.0414    0.0000 C   0  0
    1.9483    3.7690    0.0000 O   0  0
    2.6000    2.6379    0.0000 O   0  0
    1.5448   -0.6897    0.0000 C   0  0
   -2.0207   -3.0172    0.0000 C   0  0
   -3.7552   -2.0483    0.0000 C   0  0
    0.6655   -1.5241    0.0000 C   0  0
    3.7345    2.0414    0.0000 C   0  0
    1.8655   -1.3690    0.0000 C   0  0
    0.8000   -0.7862    0.0000 N   0  0
   -2.0241   -3.7724    0.0000 O   0  0
   -2.6655   -2.6310    0.0000 O   0  0
   -4.1172   -2.7069    0.0000 O   0  0
   -4.1345   -1.4034    0.0000 O   0  0
    1.3241   -1.8828    0.0000 C   0  0
    4.1069    2.6966    0.0000 O   0  0
    4.1069    1.3931    0.0000 O   0  0
    2.6172   -1.3828    0.0000 C   0  0
    1.3966   -2.6276    0.0000 C   0  0
    2.9828   -2.0379    0.0000 C   0  0
    2.0828   -2.9379    0.0000 C   0  0
    3.7379   -2.0448    0.0000 O   0  0
    2.5931   -2.6828    0.0000 O   0  0
    2.1517   -3.6862    0.0000 C   0  0
    2.8379   -3.9931    0.0000 O   0  0
    1.5379   -4.1138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  2  0
 21 26  2  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  2  0
 32 39  1  0
 33 40  1  0
 34 41  2  0
 35 42  1  0
 38 43  1  0
 38 44  1  0
 39 45  1  0
 39 46  2  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 43 52  1  0
 49 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
  5  8  1  0
 23 25  1  0
 26 28  1  0
 41 44  1  0
 43 49  2  0
M  END
> <Source_Id>
C05767

> <Synonyms>
Uroporphyrin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uroporphyrin I

> <Canonical_Smiles>
OC(=O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
3619

> <Molecular_Formula>
C40H38N4O16

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.228286

$$$$

  SciTegic01210910582D

 48 52  0  0  0  0            999 V2000
    0.6621   -1.5345    0.0000 C   0  0
    1.3241   -1.8966    0.0000 C   0  0
   -0.0138   -1.8207    0.0000 C   0  0
    0.7966   -0.7931    0.0000 N   0  0
    1.8724   -1.3793    0.0000 C   0  0
    1.3966   -2.6448    0.0000 C   0  0
   -0.7000   -1.5621    0.0000 C   0  0
    1.5448   -0.6966    0.0000 C   0  0
    2.6241   -1.3897    0.0000 C   0  0
    2.0862   -2.9586    0.0000 C   0  0
   -1.3724   -1.9103    0.0000 C   0  0
   -0.8207   -0.8172    0.0000 N   0  0
    1.8483    0.0034    0.0000 C   0  0
    2.1586   -3.7069    0.0000 C   0  0
   -1.9069   -1.3793    0.0000 C   0  0
   -1.3793   -2.6655    0.0000 C   0  0
   -1.5690   -0.7069    0.0000 C   0  0
    1.5655    0.7000    0.0000 C   0  0
    2.8483   -4.0207    0.0000 O   0  0
    1.5414   -4.1414    0.0000 O   0  0
   -2.6586   -1.3931    0.0000 C   0  0
   -1.9241   -0.0172    0.0000 C   0  0
    1.8690    1.3931    0.0000 C   0  0
    0.8138    0.7724    0.0000 N   0  0
   -3.0276   -2.0517    0.0000 C   0  0
   -1.5690    0.6793    0.0000 C   0  0
    1.3069    1.8931    0.0000 C   0  0
    2.6207    1.3966    0.0000 C   0  0
    0.6552    1.5103    0.0000 C   0  0
   -3.7828   -2.0586    0.0000 C   0  0
   -1.9069    1.3586    0.0000 C   0  0
   -0.8241    0.7897    0.0000 N   0  0
    1.3035    2.6483    0.0000 C   0  0
    2.9966    2.0517    0.0000 C   0  0
   -0.0138    1.7966    0.0000 C   0  0
   -4.1483   -2.7207    0.0000 O   0  0
   -4.1621   -1.4138    0.0000 O   0  0
   -1.3690    1.8828    0.0000 C   0  0
   -2.6621    1.3655    0.0000 C   0  0
   -0.7000    1.5310    0.0000 C   0  0
    3.7483    2.0517    0.0000 C   0  0
   -1.3586    2.6379    0.0000 C   0  0
    4.1241    2.7069    0.0000 O   0  0
    4.1241    1.4000    0.0000 O   0  0
   -2.0035    3.0241    0.0000 C   0  0
   -1.9897    3.7793    0.0000 C   0  0
   -2.6379    4.1690    0.0000 O   0  0
   -1.3310    4.1414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 31 39  1  0
 32 40  1  0
 34 41  1  0
 38 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
  5  8  2  0
 15 17  2  0
 27 29  2  0
 35 40  1  0
 38 40  2  0
M  END
> <Source_Id>
C05768
HMDB02158
DB03727

> <Synonyms>
Coproporphyrinogen I
Coproporphyrinogen I
Coproporphyrin I

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Coproporphyrinogen I

> <Canonical_Smiles>
Cc1c(CCC(=O)O)c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C

> <MMDid>
3620

> <Molecular_Formula>
C36H44N4O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.315916

$$$$

  SciTegic01210910582D

 48 52  0  0  0  0            999 V2000
    1.5655    0.7000    0.0000 C   0  0
    1.8690    1.3931    0.0000 C   0  0
    1.8483    0.0034    0.0000 C   0  0
    0.8138    0.7724    0.0000 N   0  0
    1.3069    1.8931    0.0000 C   0  0
    2.6207    1.3966    0.0000 C   0  0
    1.5448   -0.6966    0.0000 C   0  0
    0.6552    1.5103    0.0000 C   0  0
    1.3035    2.6483    0.0000 C   0  0
    2.9966    2.0517    0.0000 C   0  0
    1.8724   -1.3793    0.0000 C   0  0
    0.7966   -0.7931    0.0000 N   0  0
   -0.0138    1.7966    0.0000 C   0  0
    3.7483    2.0517    0.0000 C   0  0
    1.3241   -1.8966    0.0000 C   0  0
    2.6241   -1.3897    0.0000 C   0  0
    0.6621   -1.5345    0.0000 C   0  0
   -0.7000    1.5310    0.0000 C   0  0
    4.1241    2.7069    0.0000 O   0  0
    4.1241    1.4000    0.0000 O   0  0
    1.3966   -2.6448    0.0000 C   0  0
   -0.0138   -1.8207    0.0000 C   0  0
   -1.3690    1.8828    0.0000 C   0  0
   -0.8241    0.7897    0.0000 N   0  0
    2.0862   -2.9586    0.0000 C   0  0
   -0.7000   -1.5621    0.0000 C   0  0
   -1.9069    1.3586    0.0000 C   0  0
   -1.3586    2.6379    0.0000 C   0  0
   -1.5690    0.6793    0.0000 C   0  0
    2.1586   -3.7069    0.0000 C   0  0
   -1.3724   -1.9103    0.0000 C   0  0
   -0.8207   -0.8172    0.0000 N   0  0
   -2.6621    1.3655    0.0000 C   0  0
   -2.0035    3.0241    0.0000 C   0  0
   -1.9241   -0.0172    0.0000 C   0  0
    2.8483   -4.0207    0.0000 O   0  0
    1.5414   -4.1414    0.0000 O   0  0
   -1.9069   -1.3793    0.0000 C   0  0
   -1.3793   -2.6655    0.0000 C   0  0
   -1.5690   -0.7069    0.0000 C   0  0
   -1.9897    3.7793    0.0000 C   0  0
   -2.6586   -1.3931    0.0000 C   0  0
   -2.6379    4.1690    0.0000 O   0  0
   -1.3310    4.1414    0.0000 O   0  0
   -3.0276   -2.0517    0.0000 C   0  0
   -3.7828   -2.0586    0.0000 C   0  0
   -4.1483   -2.7207    0.0000 O   0  0
   -4.1621   -1.4138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 17 22  2  0
 18 23  2  0
 18 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  2  0
 31 39  1  0
 32 40  1  0
 34 41  1  0
 38 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
  5  8  1  0
 15 17  1  0
 27 29  2  0
 35 40  2  0
 38 40  1  0
M  END
> <Source_Id>
C05769
HMDB00643

> <Synonyms>
Coproporphyrin I
Coproporphyrin I

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Coproporphyrin I

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C)CCC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C

> <MMDid>
3621

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910582D

 48 52  0  0  0  0            999 V2000
    0.4207   -1.3862    0.0000 C   0  0
    1.0828   -1.7448    0.0000 C   0  0
   -0.2552   -1.6724    0.0000 C   0  0
    0.5552   -0.6448    0.0000 N   0  0
    1.6310   -1.2276    0.0000 C   0  0
    1.0931   -2.5000    0.0000 C   0  0
   -0.9414   -1.4138    0.0000 C   0  0
    1.3035   -0.5483    0.0000 C   0  0
    2.3828   -1.2414    0.0000 C   0  0
    1.7517   -2.8690    0.0000 C   0  0
   -1.6138   -1.7621    0.0000 C   0  0
   -1.0621   -0.6690    0.0000 N   0  0
    1.6069    0.1517    0.0000 C   0  0
    1.7552   -3.6241    0.0000 C   0  0
   -2.1483   -1.2310    0.0000 C   0  0
   -1.6207   -2.5138    0.0000 C   0  0
   -1.8103   -0.5552    0.0000 C   0  0
    1.3241    0.8517    0.0000 C   0  0
    2.4172   -3.9931    0.0000 O   0  0
    1.1103   -4.0034    0.0000 O   0  0
   -2.9000   -1.2414    0.0000 C   0  0
   -0.9517   -2.8862    0.0000 C   0  0
   -2.1655    0.1310    0.0000 C   0  0
    1.6276    1.5414    0.0000 C   0  0
    0.5724    0.9241    0.0000 N   0  0
   -0.9483   -3.6379    0.0000 C   0  0
   -1.8103    0.8276    0.0000 C   0  0
    1.0621    2.0414    0.0000 C   0  0
    2.3793    1.5448    0.0000 C   0  0
    0.4138    1.6586    0.0000 C   0  0
   -0.2897   -4.0138    0.0000 O   0  0
   -1.6035   -4.0172    0.0000 O   0  0
   -1.0655    0.9379    0.0000 N   0  0
   -2.1483    1.5103    0.0000 C   0  0
    1.0586    2.8000    0.0000 C   0  0
    2.7552    2.2034    0.0000 C   0  0
   -0.2552    1.9448    0.0000 C   0  0
   -0.9414    1.6828    0.0000 C   0  0
   -1.6138    2.0345    0.0000 C   0  0
   -2.9035    1.5138    0.0000 C   0  0
    3.5069    2.2034    0.0000 C   0  0
   -1.6000    2.7862    0.0000 C   0  0
    3.8828    2.8552    0.0000 O   0  0
    3.8828    1.5483    0.0000 O   0  0
   -2.2448    3.1759    0.0000 C   0  0
   -2.2310    3.9276    0.0000 C   0  0
   -2.8793    4.3172    0.0000 O   0  0
   -1.5724    4.2897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  2  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  1  0
 34 39  1  0
 34 40  1  0
 36 41  1  0
 39 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
  5  8  1  0
 15 17  1  0
 28 30  1  0
 37 38  1  0
 38 39  2  0
M  END
> <Source_Id>
C05770

> <Synonyms>
Coproporphyrin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coproporphyrin III

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O

> <MMDid>
3622

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.2586    0.0000    0.0000 C   0  0
    0.3897   -0.3793    0.0000 C   0  0
   -0.9103   -0.3793    0.0000 C   0  0
   -0.2621    0.7552    0.0000 O   0  0
    1.0414    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
> <Source_Id>
C05771
1-AMINO-PROPAN-2-OL

> <Synonyms>
1-Aminopropan-2-ol
1-amino-propan-2-ol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Aminopropan-2-ol

> <Canonical_Smiles>
CC(O)CN

> <MMDid>
3623

> <Molecular_Formula>
C3H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.068414

$$$$

  SciTegic01210910582D

 63 67  0  0  1  0            999 V2000
   -2.1138    1.4862    0.0000 C   0  0  2  0  0  0
   -1.7379    0.7345    0.0000 C   0  0
   -1.5172    2.0690    0.0000 C   0  0  1  0  0  0
   -2.9448    1.4897    0.0000 C   0  0
   -2.4241    2.2517    0.0000 C   0  0
   -2.1345   -0.0276    0.0000 C   0  0
   -0.9138    0.8621    0.0000 N   0  0
   -0.7793    1.6759    0.0000 C   0  0
   -1.5035    2.8966    0.0000 C   0  0
   -3.3517    2.2103    0.0000 C   0  0
   -1.7379   -0.7862    0.0000 C   0  0
   -2.9586   -0.0310    0.0000 C   0  0
   -0.0241    1.9586    0.0000 C   0  0
   -2.2172    3.3138    0.0000 C   0  0
   -4.1828    2.2172    0.0000 O   0  0
   -2.9345    2.9276    0.0000 O   0  0
   -2.1172   -1.5276    0.0000 C   0  0
   -0.9172   -0.9069    0.0000 N   0  0
    0.7138    1.6483    0.0000 C   0  0
   -2.2103    4.1448    0.0000 C   0  0
   -1.5172   -2.1034    0.0000 C   0  0
   -2.9310   -1.6655    0.0000 C   0  0
   -0.7862   -1.7276    0.0000 C   0  0
    1.4276    2.0724    0.0000 C   0  0  2  0  0  0
    0.8897    0.8379    0.0000 N   0  0
   -2.9207    4.5655    0.0000 O   0  0
   -1.4862    4.5552    0.0000 O   0  0
   -1.5276   -2.9345    0.0000 C   0  0
   -3.2172   -2.4379    0.0000 C   0  0
   -0.0241   -2.0103    0.0000 C   0  0
    2.0483    1.5241    0.0000 C   0  0  1  0  0  0
    1.4241    2.9103    0.0000 C   0  0
    0.6310    2.2793    0.0000 C   0  0
    1.7138    0.7621    0.0000 C   0  0
   -2.2517   -3.3517    0.0000 C   0  0
   -4.0310   -2.5759    0.0000 O   0  0
   -2.6931   -3.0759    0.0000 O   0  0
    0.7207   -1.7000    0.0000 C   0  0
    2.8759    1.5276    0.0000 C   0  0
    2.1414    3.3241    0.0000 C   0  0
    2.0241   -0.0069    0.0000 C   0  0
   -2.2552   -4.1828    0.0000 C   0  0
    1.4448   -2.0897    0.0000 C   0  0
    0.8724   -0.8862    0.0000 N   0  0
    3.2828    2.2483    0.0000 C   0  0
    2.1379    4.1517    0.0000 O   0  0
    2.8621    2.9138    0.0000 O   0  0
    1.6931   -0.7724    0.0000 C   0  0
   -2.9724   -4.5931    0.0000 O   0  0
   -1.5414   -4.6000    0.0000 O   0  0
    2.0517   -1.5276    0.0000 C   0  0
    1.5276   -2.9138    0.0000 C   0  0
    4.1138    2.2517    0.0000 C   0  0
    2.8517   -1.3069    0.0000 C   0  0
    2.2828   -3.2586    0.0000 C   0  0
    4.5241    2.9724    0.0000 O   0  0
    4.5345    1.5345    0.0000 O   0  0
    3.4379   -1.8862    0.0000 C   0  0
    2.3621   -4.0862    0.0000 C   0  0
    4.2379   -1.6690    0.0000 O   0  0
    3.2310   -2.6897    0.0000 O   0  0
    1.6828   -4.5621    0.0000 O   0  0
    3.1241   -4.4276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 11 17  2  0
 11 18  1  0
 13 19  1  0
 14 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  2  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 22 29  1  0
 23 30  1  0
 24 31  1  0
 24 32  1  1
 24 33  1  6
 25 34  1  0
 28 35  1  0
 29 36  1  0
 29 37  2  0
 30 38  1  0
 31 39  1  6
 32 40  1  0
 34 41  2  0
 35 42  1  0
 38 43  2  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 40 47  2  0
 41 48  1  0
 42 49  1  0
 42 50  2  0
 43 51  1  0
 43 52  1  0
 45 53  1  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
 55 59  1  0
 58 60  1  0
 58 61  2  0
 59 62  1  0
 59 63  2  0
  7  8  1  0
 21 23  2  0
 31 34  1  0
 44 48  1  0
 48 51  2  0
M  END
> <Source_Id>
C05772

> <Synonyms>
Precorrin 3A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 3A

> <Canonical_Smiles>
C\C\1=C/2\N\C(=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c1c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)\[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)\[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O

> <MMDid>
3624

> <Molecular_Formula>
C43H50N4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.322186

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
    4.3308  -10.5700    0.0000 C   0  0
    3.6088  -10.1852    0.0000 C   0  0  2  0  0  0
    5.0776  -10.2915    0.0000 C   0  0
    4.2004  -11.3713    0.0000 N   0  0
    3.0171  -10.7597    0.0000 C   0  0  1  0  0  0
    3.6192   -9.3701    0.0000 C   0  0
    5.8030  -10.5976    0.0000 C   0  0
    3.3922  -11.4989    0.0000 C   0  0  2  0  0  0
    2.1444  -10.2895    0.0000 C   0  0
    2.3568   -8.9067    0.0000 C   0  0
    2.9137   -8.9571    0.0000 C   0  0
    6.5043  -10.1818    0.0000 C   0  0  2  0  0  0
    5.9748  -11.3955    0.0000 N   0  0
    3.3957  -12.9943    0.0000 C   0  0  1  0  0  0
    1.3084  -10.5814    0.0000 C   0  0
    2.9240   -8.1449    0.0000 C   0  0
    7.1167  -10.7252    0.0000 C   0  0  1  0  0  0
    6.5009   -9.3564    0.0000 C   0  0
    7.2828   -9.7832    0.0000 C   0  0
    6.7864  -11.4713    0.0000 C   0  0
    1.3516  -11.3328    0.0000 O   0  0
    0.5589  -10.0808    0.0000 O   0  0
    2.5179   -7.4113    0.0000 O   0  0
    3.6364   -7.7434    0.0000 O   0  0
    7.9318  -10.7218    0.0000 C   0  0
    7.2098   -8.9468    0.0000 C   0  0
    7.0926  -12.2278    0.0000 C   0  0
    3.0171  -13.7311    0.0000 C   0  0  1  0  0  0
    4.1970  -13.1153    0.0000 N   0  0
    8.3345  -10.0094    0.0000 C   0  0
    7.2098   -8.1351    0.0000 O   0  0
    7.9180   -9.3529    0.0000 O   0  0
    6.7657  -12.9808    0.0000 C   0  0
    3.6054  -14.2951    0.0000 C   0  0  2  0  0  0
    2.2158  -13.8614    0.0000 C   0  0
    4.3274  -13.9235    0.0000 C   0  0
    9.1530  -10.0025    0.0000 C   0  0
    7.1202  -13.7277    0.0000 C   0  0
    5.9575  -13.0946    0.0000 N   0  0
    3.5985  -15.1137    0.0000 C   0  0
    1.9304  -14.6213    0.0000 C   0  0
    5.0776  -14.2020    0.0000 C   0  0
    9.5551   -9.2943    0.0000 O   0  0
    9.5654  -10.7114    0.0000 O   0  0
    6.5250  -14.2814    0.0000 C   0  0  1  0  0  0
    7.9451  -13.7486    0.0000 C   0  0
    5.8099  -13.8959    0.0000 C   0  0
    2.8834  -15.5226    0.0000 C   0  0
    1.1291  -14.7593    0.0000 O   0  0
    2.4461  -15.2510    0.0000 O   0  0
    6.5293  -15.0346    0.0000 C   0  0
    2.8800  -16.3446    0.0000 C   0  0
    7.3504  -15.4337    0.0000 C   0  0
    2.1745  -16.7473    0.0000 O   0  0
    3.5812  -16.7542    0.0000 O   0  0
    7.3221  -16.2904    0.0000 C   0  0
    6.8137  -16.7954    0.0000 O   0  0
    8.1967  -16.6651    0.0000 O   0  0
    5.0292  -12.2834    0.0000 Co  0  3
    4.0125  -15.0042    0.0000 C   0  0
    2.6875  -11.9167    0.0000 C   0  0
    5.0943  -15.0268    0.0000 C   0  0
    5.0951   -9.4667    0.0000 C   0  0
    7.5250  -14.4376    0.0000 C   0  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  6
 18 26  1  0
 20 27  2  0
 14 28  1  0
 14 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  2  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  6
 48 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
  5  8  1  0
 17 20  1  0
 34 36  1  0
 42 47  2  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
  4 59  1  0
  8 61  1  6
  2  6  1  6
 42 62  1  0
  3  7  1  0
  3 63  1  0
  4  8  1  0
 38 64  1  0
M  CHG  1  59   1
M  END
> <Source_Id>
C05773

> <Synonyms>
Cobyrinate
 Cobyrinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobyrinate

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co+]

> <MMDid>
3625

> <Molecular_Formula>
C45H59CoN4O14

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
938.3365302

$$$$

  SciTegic01210910582D

 68 72  0  0  1  0            999 V2000
   22.4635  -34.3323    0.0000 Co  0  2
   21.0665  -32.9963    0.0000 N   0  0
   21.0605  -35.8085    0.0000 N   0  0
   23.9275  -33.0389    0.0000 N   0  0
   23.8909  -35.7719    0.0000 N   0  0
   19.7673  -33.2098    0.0000 C   0  0  1  0  0  0
   21.2862  -31.7153    0.0000 C   0  0
   19.7673  -35.6194    0.0000 C   0  0
   21.2740  -37.1077    0.0000 C   0  0
   23.6469  -31.7518    0.0000 C   0  0
   25.2329  -33.1610    0.0000 C   0  0
   23.6592  -37.0588    0.0000 C   0  0
   25.2024  -35.6010    0.0000 C   0  0
   19.1694  -32.0203    0.0000 C   0  0  2  0  0  0
   18.4802  -33.5452    0.0000 C   0  0
   20.1149  -31.0992    0.0000 C   0  0  2  0  0  0
   22.4757  -31.2639    0.0000 C   0  0
   19.1694  -36.7905    0.0000 C   0  0  1  0  0  0
   20.1149  -37.7116    0.0000 C   0  0  1  0  0  0
   22.4757  -37.5653    0.0000 C   0  0
   24.7876  -31.0930    0.0000 C   0  0  2  0  0  0
   25.7636  -31.9593    0.0000 C   0  0  2  0  0  0
   25.7270  -34.3811    0.0000 C   0  0
   24.8058  -37.6872    0.0000 C   0  0  2  0  0  0
   25.7698  -36.7845    0.0000 C   0  0
   16.8140  -32.1481    0.0000 C   0  0
   18.8218  -30.7454    0.0000 C   0  0
   20.1393  -29.7877    0.0000 C   0  0
   22.4697  -29.9341    0.0000 C   0  0
   17.8824  -37.0102    0.0000 C   0  0
   20.1027  -39.0231    0.0000 C   0  0
   21.9254  -40.5610    0.0000 C   0  0
   22.4697  -38.8829    0.0000 C   0  0
   24.7816  -29.7694    0.0000 C   0  0
   23.1627  -28.3776    0.0000 C   0  0
   27.0811  -31.9531    0.0000 C   0  0
   24.9401  -38.9987    0.0000 C   0  0
   26.9685  -35.7489    0.0000 C   0  0
   26.2577  -38.0288    0.0000 C   0  0
   15.7413  -30.8735    0.0000 C   0  0
   19.0109  -29.1227    0.0000 C   0  0
   17.4248  -38.2363    0.0000 C   0  0
   18.9499  -39.6819    0.0000 C   0  0
   25.9161  -29.1045    0.0000 C   0  0
   27.7279  -30.8124    0.0000 C   0  0
   26.1358  -39.5416    0.0000 C   0  0
   14.3659  -30.8673    0.0000 N   0  0
   16.2024  -29.6810    0.0000 O   0  0
   19.0231  -27.8113    0.0000 C   0  0
   16.1316  -38.4436    0.0000 N   0  0
   18.2483  -39.2427    0.0000 O   0  0
   18.9437  -40.9995    0.0000 C   0  0
   25.9100  -27.7929    0.0000 N   0  0
   27.0569  -29.7632    0.0000 O   0  0
   29.0393  -30.8064    0.0000 C   0  0
   26.2577  -40.8470    0.0000 C   0  0
   17.8945  -27.1403    0.0000 N   0  0
   20.1699  -27.1646    0.0000 O   0  0
   17.8152  -41.6523    0.0000 N   0  0
   20.0723  -41.6645    0.0000 O   0  0
   29.6920  -29.6656    0.0000 N   0  0
   29.7042  -31.9471    0.0000 O   0  0
   25.1902  -41.5974    0.0000 N   0  0
   27.4716  -41.3899    0.0000 O   0  0
   17.8152  -43.0126    0.0000 C   0  0
   16.6319  -43.7018    0.0000 C   0  0
   15.4607  -43.0186    0.0000 C   0  0
   16.6319  -45.0560    0.0000 O   0  0
  1  2  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  2  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  2  0
 12 24  1  0
 13 25  1  0
 14 26  1  1
 14 27  1  6
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  6
 19 32  1  1
 20 33  1  0
 21 34  1  1
 21 35  1  6
 22 36  1  6
 24 37  1  6
 25 38  1  0
 25 39  1  0
 26 40  1  0
 28 41  1  0
 30 42  1  0
 31 43  1  0
 34 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 43 52  1  0
 44 53  1  0
 44 54  2  0
 45 55  1  0
 46 56  1  0
 49 57  1  0
 49 58  2  0
 52 59  1  0
 52 60  2  0
 55 61  1  0
 55 62  2  0
 56 63  1  0
 56 64  2  0
 59 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
  6  8  1  0
 10 17  1  0
 12 20  2  0
 13 23  1  0
 14 16  1  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
M  CHG  1   1   2
M  END
> <Source_Id>
C05774

> <Synonyms>
Cobinamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobinamide

> <Canonical_Smiles>
CC(O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+2])\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)C(C)(C)[C@@H]3CCC(=O)N)\C

> <MMDid>
3626

> <Molecular_Formula>
C48H72CoN11O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
989.4908322

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.0828    0.2069    0.0000 N   0  0
    0.5414    0.5379    0.0000 C   0  0
   -0.1276   -1.2724    0.0000 C   0  0  1  0  0  0
   -0.5793    0.8345    0.0000 C   0  0
    0.5448    1.2103    0.0000 C   0  0
    1.1207    0.1966    0.0000 C   0  0
   -0.9138   -1.5931    0.0000 O   0  0
   -0.6000   -0.6379    0.0000 C   0  0
   -0.0759    1.4897    0.0000 N   0  0
    1.1310    1.5448    0.0000 C   0  0
    1.7035    0.5310    0.0000 C   0  0
   -1.7310   -1.2552    0.0000 C   0  0  1  0  0  0
   -1.2655   -0.6345    0.0000 C   0  0
   -0.6034    0.0345    0.0000 O   0  0
    1.7069    1.2034    0.0000 C   0  0
    2.2793    0.1966    0.0000 C   0  0
   -1.7379   -1.9241    0.0000 C   0  0
   -1.2724    0.0345    0.0000 O   0  0
    2.2828    1.5483    0.0000 C   0  0
   -2.3207   -2.2552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
 12  7  1  1
  8 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 17 20  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C05775
HMDB11112

> <Synonyms>
alpha-Ribazole
 N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Ribazole

> <Canonical_Smiles>
Cc1cc2ncn([C@H]3O[C@H](CO)C(O)C3O)c2cc1C

> <MMDid>
3627

> <Molecular_Formula>
C14H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.126658

$$$$

  SciTegic01210910582D

 61 67  0  0  1  0            999 V2000
    1.4793    0.7414    0.0000 C   0  0  2  0  0  0
    2.3310    0.4483    0.0000 C   0  0  2  0  0  0
    1.0035    0.1724    0.0000 N   0  0
    1.2310    1.4483    0.0000 C   0  0
    2.0966    1.6621    0.0000 N   0  0
    2.1138   -0.2759    0.0000 C   0  0  1  0  0  0
    2.8517    0.7276    0.0000 C   0  0
    2.9690    0.0759    0.0000 C   0  0
    1.3966   -0.4552    0.0000 C   0  0
    0.5586    1.7655    0.0000 C   0  0
    2.8207    1.4655    0.0000 C   0  0
    2.2724   -1.0035    0.0000 C   0  0
    1.1000   -1.1103    0.0000 C   0  0
    0.3241    2.4655    0.0000 C   0  0  2  0  0  0
   -0.0310    1.3138    0.0000 N   0  0
    3.4586    1.8552    0.0000 O   0  0
    2.9793   -1.2276    0.0000 C   0  0
    0.4276   -1.3828    0.0000 C   0  0
   -0.4207    2.4552    0.0000 C   0  0  1  0  0  0
    0.8621    2.9690    0.0000 C   0  0
   -0.6379    1.7448    0.0000 C   0  0
    3.1345   -1.9517    0.0000 C   0  0
    0.1759   -2.0828    0.0000 C   0  0  2  0  0  0
   -0.1552   -0.9276    0.0000 N   0  0
   -0.6000    3.1862    0.0000 C   0  0
   -1.1690    2.5035    0.0000 C   0  0
    0.6966    3.6931    0.0000 C   0  0
   -1.3069    1.5035    0.0000 C   0  0
    3.8414   -2.1793    0.0000 O   0  0
    2.5828   -2.4483    0.0000 O   0  0
   -0.5690   -2.0586    0.0000 C   0  0  1  0  0  0
    0.6724   -2.6310    0.0000 C   0  0
   -0.7724   -1.3414    0.0000 C   0  0
   -0.1621   -0.1793    0.0000 Ni  0  3
   -0.1966    3.8034    0.0000 N   0  0
   -1.3414    3.2207    0.0000 O   0  0
    1.2414    4.1966    0.0000 C   0  0
   -1.6310    0.8586    0.0000 C   0  0
   -1.0552   -2.6172    0.0000 C   0  0
    0.4414   -3.3379    0.0000 C   0  0
   -1.4862   -1.0793    0.0000 C   0  0
    1.0793    4.9241    0.0000 O   0  0
    1.9483    3.9724    0.0000 O   0  0
   -2.3517    0.6655    0.0000 C   0  0
   -1.2241    0.2379    0.0000 N   0  0
   -0.8034   -3.3207    0.0000 C   0  0
    0.9483   -3.8931    0.0000 O   0  0
   -0.2828   -3.4931    0.0000 O   0  0
   -1.6931   -0.3414    0.0000 C   0  0
   -2.0207   -1.6069    0.0000 C   0  0
   -2.3897   -0.0724    0.0000 C   0  0  1  0  0  0
   -2.9724    1.0828    0.0000 C   0  0
   -1.2862   -3.8862    0.0000 C   0  0
   -2.9241   -1.3414    0.0000 C   0  0
   -1.8310   -2.3241    0.0000 O   0  0
   -2.9207   -0.5966    0.0000 C   0  0
   -3.6793    0.8552    0.0000 C   0  0
   -1.0414   -4.5862    0.0000 O   0  0
   -2.0138   -3.7414    0.0000 O   0  0
   -3.8379    0.1276    0.0000 O   0  0
   -4.2241    1.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  6
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  6
 15 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
 19 25  1  1
 19 26  1  6
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 23 32  1  1
 24 33  1  0
 24 34  1  0
 25 35  1  0
 25 36  2  0
 27 37  1  0
 28 38  1  0
 31 39  1  6
 32 40  1  0
 33 41  1  0
 37 42  1  0
 37 43  2  0
 38 44  1  0
 38 45  1  0
 39 46  1  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 41 50  1  0
 44 51  1  0
 44 52  1  0
 46 53  1  0
 50 54  1  0
 50 55  2  0
 51 56  1  1
 52 57  1  0
 53 58  1  0
 53 59  2  0
 57 60  1  0
 57 61  2  0
  6  9  1  0
  7 11  1  0
 19 21  1  0
 31 33  1  0
 45 49  2  0
 49 51  1  0
 54 56  1  0
M  CHG  1  34   1
M  END
> <Source_Id>
C05777

> <Synonyms>
Coenzyme F430
 Factor F430

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coenzyme F430

> <Canonical_Smiles>
C[C@@]12CC(=O)N[C@@]13CC4N=C(CC5N=C6[C@@H](CCC(=O)C6C7[C@@H](CCC(=O)O)[C@H](CC(=O)O)\C(=C\C(=N3)[C@H]2CCC(=O)O)\N7[Ni+])C5CC(=O)O)[C@](C)([C@@H]4CCC(=O)O)C(=O)N

> <MMDid>
3628

> <Molecular_Formula>
C41H51N6NiO13

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
893.2873109

$$$$

  SciTegic01210910582D

 62 66  0  0  1  0            999 V2000
    1.6759    0.8310    0.0000 C   0  0
    1.9655    1.5241    0.0000 C   0  0  2  0  0  0
    1.9793    0.1448    0.0000 C   0  0
    0.9310    0.8862    0.0000 N   0  0
    1.3897    2.0103    0.0000 C   0  0  1  0  0  0
    2.7138    1.5448    0.0000 C   0  0
    1.6931   -0.5586    0.0000 C   0  0
    0.7552    1.6138    0.0000 C   0  0
    2.0035    2.4621    0.0000 C   0  0
    0.8517    2.5517    0.0000 C   0  0
    3.0690    2.2034    0.0000 C   0  0
    2.0310   -1.2241    0.0000 C   0  0  2  0  0  0
    0.9517   -0.6724    0.0000 N   0  0
    0.0828    1.8793    0.0000 C   0  0
    1.9241    3.2103    0.0000 C   0  0
    3.8172    2.2207    0.0000 C   0  0
    1.4966   -1.7586    0.0000 C   0  0  1  0  0  0
    2.3828   -1.8966    0.0000 C   0  0
    2.5655   -0.6828    0.0000 C   0  0
    0.8310   -1.4138    0.0000 C   0  0
   -0.5931    1.6069    0.0000 C   0  0
    2.5276    3.6483    0.0000 O   0  0
    1.2310    3.5069    0.0000 O   0  0
    4.1793    2.8862    0.0000 O   0  0
    4.2103    1.5862    0.0000 O   0  0
    1.1379   -2.4138    0.0000 C   0  0
    3.1310   -1.9207    0.0000 C   0  0
    0.1690   -1.7138    0.0000 C   0  0
   -1.2690    1.9379    0.0000 C   0  0
   -0.7000    0.8621    0.0000 N   0  0
    1.5207   -3.0586    0.0000 C   0  0
    3.4759   -2.5966    0.0000 O   0  0
    3.5345   -1.2862    0.0000 O   0  0
   -0.5207   -1.4724    0.0000 C   0  0
   -1.7862    1.4000    0.0000 C   0  0
   -1.4621    2.6690    0.0000 C   0  0
   -1.4379    0.7310    0.0000 C   0  0
    1.1586   -3.7103    0.0000 C   0  0
   -1.1759   -1.8345    0.0000 C   0  0
   -0.6586   -0.7345    0.0000 N   0  0
   -2.5138    1.6069    0.0000 C   0  0
   -2.1517    2.9655    0.0000 C   0  0
   -1.7724    0.0345    0.0000 C   0  0
    1.5414   -4.3552    0.0000 O   0  0
    0.4069   -3.7172    0.0000 O   0  0
   -1.7241   -1.3172    0.0000 C   0  0
   -1.1655   -2.5862    0.0000 C   0  0
   -1.4069   -0.6379    0.0000 C   0  0
   -3.0966    1.1310    0.0000 C   0  0
   -2.7552    2.5207    0.0000 O   0  0
   -2.2310    3.7138    0.0000 O   0  0
   -2.4724   -1.3483    0.0000 C   0  0
   -1.8103   -2.9690    0.0000 C   0  0
   -3.7966    1.4000    0.0000 C   0  0
   -2.8241   -2.0138    0.0000 C   0  0
   -1.7966   -3.7207    0.0000 O   0  0
   -2.4655   -2.6034    0.0000 O   0  0
   -4.3828    0.9310    0.0000 O   0  0
   -3.9069    2.1414    0.0000 O   0  0
   -3.5724   -2.0414    0.0000 C   0  0
   -3.9207   -2.7069    0.0000 O   0  0
   -3.9655   -1.4034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 14 21  1  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 16 25  2  0
 17 26  1  6
 18 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 34 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  2  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 46 52  1  0
 47 53  1  0
 49 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
 54 59  2  0
 55 60  1  0
 60 61  1  0
 60 62  2  0
  5  8  1  0
 17 20  1  0
 35 37  2  0
 43 48  2  0
 46 48  1  0
M  END
> <Source_Id>
C05778

> <Synonyms>
Sirohydrochlorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sirohydrochlorin

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@H](CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O

> <MMDid>
3629

> <Molecular_Formula>
C42H46N4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.290886

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
   11.7543   -8.4374    0.0000 C   0  0
   12.4267   -8.9236    0.0000 C   0  0
   11.0405   -8.8512    0.0000 C   0  0
   12.0026   -7.6443    0.0000 N   0  0
   13.1026   -8.4305    0.0000 C   0  0
   12.4302   -9.7477    0.0000 C   0  0
   10.3267   -8.4408    0.0000 C   0  0
   12.8440   -7.6305    0.0000 C   0  0
   13.8888   -8.6822    0.0000 C   0  0
    9.6578   -8.9270    0.0000 C   0  0
   10.1233   -7.6236    0.0000 N   0  0
   13.2578   -6.9098    0.0000 C   0  0
    8.9819   -8.4339    0.0000 C   0  0
    9.6578   -9.7512    0.0000 C   0  0
    9.2440   -7.6408    0.0000 C   0  0
   12.8371   -6.1891    0.0000 C   0  0
    8.1957   -8.6857    0.0000 C   0  0
    8.9474  -10.1650    0.0000 C   0  0
    8.8267   -6.9133    0.0000 C   0  0
   13.0888   -5.3995    0.0000 C   0  0
   12.0026   -6.1891    0.0000 N   0  0
    8.9474  -10.9891    0.0000 C   0  0
    9.2474   -6.1960    0.0000 C   0  0
   12.4164   -4.9201    0.0000 C   0  0  2  0  0  0
   13.8716   -5.1408    0.0000 C   0  0
   11.7578   -5.3995    0.0000 C   0  0
    8.2336  -11.4029    0.0000 O   0  0
    9.6612  -11.3995    0.0000 O   0  0
    8.9957   -5.4064    0.0000 C   0  0
   10.0784   -6.1960    0.0000 N   0  0
   12.4164   -4.0926    0.0000 C   0  0
   14.4888   -5.6926    0.0000 C   0  0
   11.2819   -4.7926    0.0000 O   0  0
    9.6647   -4.9236    0.0000 C   0  0
    8.2164   -5.1443    0.0000 C   0  0
   10.3302   -5.4064    0.0000 C   0  0
    9.6681   -4.0960    0.0000 C   0  0
   10.7853   -4.7650    0.0000 O   0  0
   10.3853   -3.6891    0.0000 C   0  0
   13.1464  -10.1571    0.0000 C   0  0
   13.1499  -10.9821    0.0000 C   0  0
   13.8661  -11.3916    0.0000 O   0  0
   12.4372  -11.3977    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  1  6
 25 32  1  0
 26 33  2  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  1  0
  5  8  2  0
 13 15  1  0
 24 26  1  0
 34 36  1  0
  6 40  1  0
  1  2  2  0
 40 41  1  0
  1  3  1  0
 41 42  2  0
  1  4  1  0
 41 43  1  0
M  END
> <Source_Id>
C05786

> <Synonyms>
(3Z)-Phycocyanobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-Phycocyanobilin

> <Canonical_Smiles>
CCC1=C(C)\C(=C\C2=N\C(=C/c3[nH]c(\C=C/4\C(\[C@H](C(N4)=O)C)=C/C)c(C)c3CCC(=O)O)\C(=C2C)CCC(=O)O)\NC1=O

> <MMDid>
3630

> <Molecular_Formula>
C33H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.279136

$$$$

  SciTegic01210910582D

 67 72  0  0  1  0            999 V2000
    5.3241   -3.1187    0.0000 C   0  0  2  0  0  0
    4.9198   -3.8312    0.0000 C   0  0  2  0  0  0
    5.3335   -4.5401    0.0000 C   0  0  1  0  0  0
    6.1522   -4.5343    0.0000 C   0  0  2  0  0  0
    6.5608   -3.8218    0.0000 C   0  0  1  0  0  0
    6.1465   -3.1150    0.0000 O   0  0
    7.3816   -3.8178    0.0000 O   0  0
    4.9301   -5.2574    0.0000 O   0  0
    4.9122   -2.4104    0.0000 C   0  0
    4.0990   -3.8362    0.0000 O   0  0
    6.5692   -5.2462    0.0000 O   0  0
    5.3170   -1.6981    0.0000 O   0  0
    4.0914   -2.4146    0.0000 O   0  0
   13.0834   -4.3960    0.0000 C   0  0  2  0  0  0
   13.4945   -3.6849    0.0000 C   0  0  2  0  0  0
   13.0791   -2.9704    0.0000 C   0  0  1  0  0  0
   12.2604   -2.9732    0.0000 C   0  0  2  0  0  0
   11.8535   -3.6884    0.0000 C   0  0  1  0  0  0
   12.2610   -4.3967    0.0000 O   0  0
   11.0326   -3.6894    0.0000 O   0  0
   13.4894   -2.2588    0.0000 O   0  0
   13.4968   -5.1057    0.0000 C   0  0
   14.3153   -3.6829    0.0000 O   0  0
   11.8502   -2.2639    0.0000 O   0  0
   13.0853   -5.8166    0.0000 O   0  0
   14.3177   -5.1046    0.0000 O   0  0
   12.7073   -8.2102    0.0000 C   0  0
   13.3400   -8.6875    0.0000 C   0  0
   12.9723   -7.4600    0.0000 N   0  0
   13.9973   -8.2322    0.0000 C   0  0
   13.7642   -7.4775    0.0000 C   0  0
    5.7903   -8.2383    0.0000 C   0  0
    5.1460   -8.7054    0.0000 C   0  0
    5.5447   -7.4811    0.0000 N   0  0
    4.4546   -8.2755    0.0000 C   0  0
    5.1364   -9.5251    0.0000 C   0  0
    4.7105   -7.5211    0.0000 C   0  0
    4.3732   -6.7791    0.0000 O   0  0
   10.0362   -8.2279    0.0000 C   0  0
   10.2769   -7.4722    0.0000 C   0  0
    9.2282   -8.6336    0.0000 C   0  0
   10.6759   -8.6888    0.0000 N   0  0
   11.0706   -7.4722    0.0000 C   0  0
   10.0672   -6.6995    0.0000 C   0  0
    8.4380   -8.2279    0.0000 C   0  0
   11.3155   -8.2279    0.0000 C   0  0
   11.4625   -6.7802    0.0000 C   0  0
   10.2735   -5.9266    0.0000 C   0  0
    8.1889   -7.4791    0.0000 C   0  0
    7.7935   -8.6999    0.0000 N   0  0
   11.9973   -8.6233    0.0000 C   0  0
   10.0603   -5.1468    0.0000 C   0  0
    7.4023   -7.4791    0.0000 C   0  0
    8.3925   -6.7098    0.0000 C   0  0
    7.1504   -8.2279    0.0000 C   0  0
    9.5987   -5.1537    0.0000 O   0  0
    7.0000   -6.7871    0.0000 C   0  0
    8.1820   -5.9370    0.0000 C   0  0
    6.4687   -8.6336    0.0000 C   0  0
    8.3815   -5.1640    0.0000 C   0  0
    8.8956   -5.1537    0.0000 O   0  0
   13.3220   -9.5081    0.0000 C   0  0
   14.0232   -9.9361    0.0000 C   0  0
    3.6722   -8.5247    0.0000 C   0  0
    3.4989   -9.3262    0.0000 C   0  0
   14.7728   -8.5018    0.0000 C   0  0
   14.2618   -6.8236    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 32 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  1  0
 37 38  2  0
 35 37  1  0
 19 14  1  0
  3  4  1  0
 18 20  1  1
  2 10  1  6
 16 21  1  1
  4  5  1  0
 14 22  1  1
  4 11  1  6
 15 23  1  6
  5  6  1  0
 17 24  1  6
  9 12  1  0
 22 25  1  0
  6  1  1  0
 22 26  2  0
  9 13  2  0
  5  7  1  1
  1  2  1  0
  3  8  1  1
 27 28  1  0
 27 29  1  0
 28 30  2  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 43 47  1  0
 44 48  1  0
 45 49  2  0
 45 50  1  0
 46 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  0
 50 55  1  0
 52 20  1  0
 52 56  2  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 58 60  1  0
 59 32  2  0
 60  7  1  0
 60 61  2  0
 43 46  2  0
 53 55  2  0
 51 27  2  0
 29 31  1  0
 28 62  1  0
 30 31  1  0
 62 63  2  0
  2  3  1  0
 35 64  1  0
  1  9  1  1
 64 65  2  0
 14 15  1  0
 30 66  1  0
 15 16  1  0
 31 67  2  0
M  END
> <Source_Id>
C05787

> <Synonyms>
Bilirubin beta-diglucuronide
 Bilirubin-bisglucuronoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bilirubin beta-diglucuronide

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)c2C)\NC1=O

> <MMDid>
3631

> <Molecular_Formula>
C45H52N4O18

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.327666

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
   15.6000  -16.0102    0.0000 C   0  0
   15.3505  -15.2254    0.0000 C   0  0
   16.3125  -16.4249    0.0000 C   0  0
   14.9400  -16.4933    0.0000 N   0  0
   14.5254  -15.2254    0.0000 C   0  0
   15.7531  -14.5130    0.0000 C   0  0
   17.0289  -16.0102    0.0000 C   0  0
   14.2638  -16.0102    0.0000 C   0  0
   14.1069  -14.5049    0.0000 C   0  0
   15.3425  -13.8127    0.0000 C   0  0
   17.2825  -15.2214    0.0000 C   0  0
   17.7012  -16.4933    0.0000 N   0  0
   13.5513  -16.4289    0.0000 C   0  0
   15.3344  -12.9875    0.0000 C   0  0
   18.1116  -15.2214    0.0000 C   0  0
   16.8761  -14.5090    0.0000 C   0  0
   18.3694  -16.0102    0.0000 C   0  0
   12.8444  -16.0183    0.0000 C   0  0
   14.6180  -12.5811    0.0000 O   0  0
   16.0429  -12.5771    0.0000 O   0  0
   18.5263  -14.4969    0.0000 C   0  0
   17.2785  -13.7885    0.0000 C   0  0
   19.0737  -16.4127    0.0000 C   0  0
   12.5896  -15.2294    0.0000 C   0  0
   12.1751  -16.5053    0.0000 N   0  0
   17.2785  -12.9634    0.0000 C   0  0
   19.7941  -16.0023    0.0000 C   0  0
   11.7561  -15.2294    0.0000 C   0  0
   13.0043  -14.5090    0.0000 C   0  0
   11.5056  -16.0183    0.0000 C   0  0
   17.9910  -12.5489    0.0000 O   0  0
   16.5540  -12.5569    0.0000 O   0  0
   20.0437  -15.2094    0.0000 C   0  0
   20.4663  -16.4892    0.0000 N   0  0
   11.5445  -14.4245    0.0000 C   0  0
   12.7840  -13.7041    0.0000 C   0  0
   10.7845  -16.4249    0.0000 O   0  0
   20.8767  -15.2094    0.0000 C   0  0
   19.6332  -14.4929    0.0000 C   0  0
   21.1263  -16.0023    0.0000 C   0  0
   21.2914  -14.4929    0.0000 C   0  0
   21.8428  -16.4087    0.0000 O   0  0
   20.8728  -13.7684    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 38 41  1  0
 40 42  2  0
 41 43  1  0
  5  8  2  0
 15 17  2  0
 28 30  1  0
 38 40  1  0
M  END
> <Source_Id>
C05789
HMDB04157

> <Synonyms>
L-Urobilinogen
 L-Stercobilinogen
 Stercobilinogen
L-Urobilinogen

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Urobilinogen

> <Canonical_Smiles>
CCC1C(C)C(=O)NC1Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C

> <MMDid>
3632

> <Molecular_Formula>
C33H48N4O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.357386

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
   15.6000  -15.3727    0.0000 C   0  0
   15.3505  -14.5879    0.0000 C   0  0
   16.3125  -15.7874    0.0000 C   0  0
   14.9400  -15.8558    0.0000 N   0  0
   14.5254  -14.5879    0.0000 C   0  0
   15.7531  -13.8755    0.0000 C   0  0
   17.0289  -15.3727    0.0000 C   0  0
   14.2638  -15.3727    0.0000 C   0  0
   14.1069  -13.8674    0.0000 C   0  0
   15.3425  -13.1752    0.0000 C   0  0
   17.2825  -14.5839    0.0000 C   0  0
   17.7012  -15.8558    0.0000 N   0  0
   13.5513  -15.7914    0.0000 C   0  0
   15.3344  -12.3500    0.0000 C   0  0
   18.1116  -14.5839    0.0000 C   0  0
   16.8761  -13.8715    0.0000 C   0  0
   18.3694  -15.3727    0.0000 C   0  0
   12.8444  -15.3808    0.0000 C   0  0
   14.6180  -11.9436    0.0000 O   0  0
   16.0429  -11.9396    0.0000 O   0  0
   18.5263  -13.8594    0.0000 C   0  0
   17.2785  -13.1510    0.0000 C   0  0
   19.0737  -15.7752    0.0000 C   0  0
   12.5896  -14.5919    0.0000 C   0  0
   12.1751  -15.8678    0.0000 N   0  0
   17.2785  -12.3259    0.0000 C   0  0
   19.7941  -15.3648    0.0000 C   0  0
   11.7561  -14.5919    0.0000 C   0  0
   13.0043  -13.8715    0.0000 C   0  0
   11.5056  -15.3808    0.0000 C   0  0
   17.9910  -11.9114    0.0000 O   0  0
   16.5540  -11.9194    0.0000 O   0  0
   20.0437  -14.5719    0.0000 C   0  0
   20.4663  -15.8517    0.0000 N   0  0
   11.5445  -13.7870    0.0000 C   0  0
   12.7840  -13.0666    0.0000 C   0  0
   10.7845  -15.7874    0.0000 O   0  0
   20.8767  -14.5719    0.0000 C   0  0
   19.6332  -13.8554    0.0000 C   0  0
   21.1263  -15.3648    0.0000 C   0  0
   21.2914  -13.8554    0.0000 C   0  0
   21.8428  -15.7712    0.0000 O   0  0
   20.8728  -13.1309    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 38 41  1  0
 40 42  2  0
 41 43  1  0
  5  8  2  0
 15 17  2  0
 28 30  1  0
 38 40  1  0
M  END
> <Source_Id>
C05790
HMDB01898

> <Synonyms>
I-Urobilinogen
 Mesobilirubinogen
 Urobilinogen
Mesobilirubinogen

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
I-Urobilinogen

> <Canonical_Smiles>
CCC1=C(C)C(=O)NC1Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(=C4C)CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C

> <MMDid>
3633

> <Molecular_Formula>
C33H44N4O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.326086

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
   -0.7414   -1.0069    0.0000 C   0  0
   -0.9931   -0.2241    0.0000 C   0  0
   -0.0276   -1.4207    0.0000 C   0  0
   -1.4034   -1.4931    0.0000 N   0  0
   -1.8172   -0.2241    0.0000 C   0  0
   -0.5931    0.4897    0.0000 C   0  0
    0.6862   -1.0069    0.0000 C   0  0
   -2.0793   -1.0069    0.0000 C   0  0
   -2.2379    0.5000    0.0000 C   0  0
   -1.0000    1.1931    0.0000 C   0  0
    0.9414   -0.2172    0.0000 C   0  0
    1.3586   -1.4897    0.0000 N   0  0
   -2.7897   -1.4241    0.0000 C   0  0
   -1.0103    2.0172    0.0000 C   0  0
    1.7690   -0.2172    0.0000 C   0  0
    0.5310    0.4931    0.0000 C   0  0
    2.0276   -1.0069    0.0000 C   0  0
   -3.5034   -1.0172    0.0000 C   0  0
   -1.7241    2.4241    0.0000 O   0  0
   -0.3000    2.4310    0.0000 O   0  0
    2.1828    0.5069    0.0000 C   0  0
    0.9379    1.2138    0.0000 C   0  0
    2.7345   -1.4138    0.0000 C   0  0
   -3.7552   -0.2276    0.0000 C   0  0
   -4.1690   -1.5035    0.0000 N   0  0
    0.9345    2.0379    0.0000 C   0  0
    3.4517   -1.0000    0.0000 C   0  0
   -4.5897   -0.2276    0.0000 C   0  0
   -3.3414    0.4931    0.0000 C   0  0
   -4.8414   -1.0172    0.0000 C   0  0
    1.6483    2.4552    0.0000 O   0  0
    0.2138    2.4483    0.0000 O   0  0
    3.7034   -0.2069    0.0000 C   0  0
    4.1241   -1.4862    0.0000 N   0  0
   -4.8035    0.5828    0.0000 C   0  0
   -3.5586    1.3035    0.0000 C   0  0
   -5.5621   -1.4207    0.0000 O   0  0
    4.5379   -0.2069    0.0000 C   0  0
    3.2897    0.5103    0.0000 C   0  0
    4.7897   -1.0000    0.0000 C   0  0
    4.9483    0.5103    0.0000 C   0  0
    5.5035   -1.4069    0.0000 O   0  0
    4.5345    1.2345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 38 41  1  0
 40 42  2  0
 41 43  2  0
  5  8  2  0
 15 17  2  0
 28 30  1  0
 38 40  1  0
M  END
> <Source_Id>
C05791
HMDB04158

> <Synonyms>
D-Urobilinogen
D-Urobilinogen

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Urobilinogen

> <Canonical_Smiles>
CCC1=C(C)C(=O)NC1Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C

> <MMDid>
3634

> <Molecular_Formula>
C33H42N4O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.310436

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
   15.6000  -16.5186    0.0000 C   0  0
   15.3505  -15.7337    0.0000 C   0  0
   16.3125  -16.9332    0.0000 C   0  0
   14.9400  -17.0016    0.0000 N   0  0
   14.5254  -15.7337    0.0000 C   0  0
   15.7531  -15.0213    0.0000 C   0  0
   17.0289  -16.5186    0.0000 C   0  0
   14.2638  -16.5186    0.0000 C   0  0
   14.1069  -15.0133    0.0000 C   0  0
   15.3425  -14.3211    0.0000 C   0  0
   17.2825  -15.7297    0.0000 C   0  0
   17.7012  -17.0016    0.0000 N   0  0
   13.5513  -16.9372    0.0000 C   0  0
   15.3344  -13.4959    0.0000 C   0  0
   18.1116  -15.7297    0.0000 C   0  0
   16.8761  -15.0173    0.0000 C   0  0
   18.3694  -16.5186    0.0000 C   0  0
   12.8444  -16.5266    0.0000 C   0  0
   14.6180  -13.0894    0.0000 O   0  0
   16.0429  -13.0854    0.0000 O   0  0
   18.5263  -15.0052    0.0000 C   0  0
   17.2785  -14.2968    0.0000 C   0  0
   19.0737  -16.9211    0.0000 C   0  0
   12.5896  -15.7378    0.0000 C   0  0
   12.1751  -17.0136    0.0000 N   0  0
   17.2785  -13.4717    0.0000 C   0  0
   19.7941  -16.5106    0.0000 C   0  0
   11.7561  -15.7378    0.0000 C   0  0
   13.0043  -15.0173    0.0000 C   0  0
   11.5056  -16.5266    0.0000 C   0  0
   17.9910  -13.0572    0.0000 O   0  0
   16.5540  -13.0652    0.0000 O   0  0
   20.0437  -15.7177    0.0000 C   0  0
   20.4663  -16.9976    0.0000 N   0  0
   11.5445  -14.9329    0.0000 C   0  0
   12.7840  -14.2124    0.0000 C   0  0
   10.7845  -16.9332    0.0000 O   0  0
   20.8767  -15.7177    0.0000 C   0  0
   19.6332  -15.0013    0.0000 C   0  0
   21.1263  -16.5106    0.0000 C   0  0
   21.2914  -15.0013    0.0000 C   0  0
   21.8428  -16.9170    0.0000 O   0  0
   20.8728  -14.2768    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 38 41  1  0
 40 42  2  0
 41 43  1  0
  5  8  2  0
 15 17  1  0
 28 30  1  0
 38 40  1  0
M  END
> <Source_Id>
C05793

> <Synonyms>
L-Urobilin
 L-Stercobilin
 Stercobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Urobilin

> <Canonical_Smiles>
CCC1C(C)C(=O)NC1Cc2[nH]c(\C=C/3\N=C(CC4NC(=O)C(CC)C4C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
3635

> <Molecular_Formula>
C33H46N4O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.341736

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
   15.6000  -16.2061    0.0000 C   0  0
   15.3505  -15.4212    0.0000 C   0  0
   16.3125  -16.6207    0.0000 C   0  0
   14.9400  -16.6891    0.0000 N   0  0
   14.5254  -15.4212    0.0000 C   0  0
   15.7531  -14.7088    0.0000 C   0  0
   17.0289  -16.2061    0.0000 C   0  0
   14.2638  -16.2061    0.0000 C   0  0
   14.1069  -14.7008    0.0000 C   0  0
   15.3425  -14.0086    0.0000 C   0  0
   17.2825  -15.4172    0.0000 C   0  0
   17.7012  -16.6891    0.0000 N   0  0
   13.5513  -16.6247    0.0000 C   0  0
   15.3344  -13.1834    0.0000 C   0  0
   18.1116  -15.4172    0.0000 C   0  0
   16.8761  -14.7048    0.0000 C   0  0
   18.3694  -16.2061    0.0000 C   0  0
   12.8444  -16.2141    0.0000 C   0  0
   14.6180  -12.7769    0.0000 O   0  0
   16.0429  -12.7729    0.0000 O   0  0
   18.5263  -14.6927    0.0000 C   0  0
   17.2785  -13.9843    0.0000 C   0  0
   19.0737  -16.6086    0.0000 C   0  0
   12.5896  -15.4253    0.0000 C   0  0
   12.1751  -16.7011    0.0000 N   0  0
   17.2785  -13.1592    0.0000 C   0  0
   19.7941  -16.1981    0.0000 C   0  0
   11.7561  -15.4253    0.0000 C   0  0
   13.0043  -14.7048    0.0000 C   0  0
   11.5056  -16.2141    0.0000 C   0  0
   17.9910  -12.7447    0.0000 O   0  0
   16.5540  -12.7527    0.0000 O   0  0
   20.0437  -15.4052    0.0000 C   0  0
   20.4663  -16.6851    0.0000 N   0  0
   11.5445  -14.6204    0.0000 C   0  0
   12.7840  -13.8999    0.0000 C   0  0
   10.7845  -16.6207    0.0000 O   0  0
   20.8767  -15.4052    0.0000 C   0  0
   19.6332  -14.6888    0.0000 C   0  0
   21.1263  -16.1981    0.0000 C   0  0
   21.2914  -14.6888    0.0000 C   0  0
   21.8428  -16.6045    0.0000 O   0  0
   20.8728  -13.9643    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 38 41  1  0
 40 42  2  0
 41 43  1  0
  5  8  2  0
 15 17  1  0
 28 30  1  0
 38 40  1  0
M  END
> <Source_Id>
C05794

> <Synonyms>
I-Urobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
I-Urobilin

> <Canonical_Smiles>
CCC1=C(C)C(=O)NC1Cc2[nH]c(\C=C/3\N=C(CC4NC(=O)C(=C4C)CC)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
3636

> <Molecular_Formula>
C33H42N4O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.310436

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
   15.6000  -15.7894    0.0000 C   0  0
   15.3505  -15.0046    0.0000 C   0  0
   16.3125  -16.2040    0.0000 C   0  0
   14.9400  -16.2724    0.0000 N   0  0
   14.5254  -15.0046    0.0000 C   0  0
   15.7531  -14.2922    0.0000 C   0  0
   17.0289  -15.7894    0.0000 C   0  0
   14.2638  -15.7894    0.0000 C   0  0
   14.1069  -14.2841    0.0000 C   0  0
   15.3425  -13.5919    0.0000 C   0  0
   17.2825  -15.0005    0.0000 C   0  0
   17.7012  -16.2724    0.0000 N   0  0
   13.5513  -16.2081    0.0000 C   0  0
   15.3344  -12.7667    0.0000 C   0  0
   18.1116  -15.0005    0.0000 C   0  0
   16.8761  -14.2881    0.0000 C   0  0
   18.3694  -15.7894    0.0000 C   0  0
   12.8444  -15.7975    0.0000 C   0  0
   14.6180  -12.3603    0.0000 O   0  0
   16.0429  -12.3562    0.0000 O   0  0
   18.5263  -14.2760    0.0000 C   0  0
   17.2785  -13.5677    0.0000 C   0  0
   19.0737  -16.1919    0.0000 C   0  0
   12.5896  -15.0086    0.0000 C   0  0
   12.1751  -16.2844    0.0000 N   0  0
   17.2785  -12.7426    0.0000 C   0  0
   19.7941  -15.7814    0.0000 C   0  0
   11.7561  -15.0086    0.0000 C   0  0
   13.0043  -14.2881    0.0000 C   0  0
   11.5056  -15.7975    0.0000 C   0  0
   17.9910  -12.3281    0.0000 O   0  0
   16.5540  -12.3360    0.0000 O   0  0
   20.0437  -14.9885    0.0000 C   0  0
   20.4663  -16.2684    0.0000 N   0  0
   11.5445  -14.2037    0.0000 C   0  0
   12.7840  -13.4832    0.0000 C   0  0
   10.7845  -16.2040    0.0000 O   0  0
   20.8767  -14.9885    0.0000 C   0  0
   19.6332  -14.2721    0.0000 C   0  0
   21.1263  -15.7814    0.0000 C   0  0
   21.2914  -14.2721    0.0000 C   0  0
   21.8428  -16.1879    0.0000 O   0  0
   20.8728  -13.5476    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  2  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 38 41  1  0
 40 42  2  0
 41 43  2  0
  5  8  2  0
 15 17  1  0
 28 30  1  0
 38 40  1  0
M  END
> <Source_Id>
C05795

> <Synonyms>
D-Urobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Urobilin

> <Canonical_Smiles>
CCC1=C(C)C(=O)NC1Cc2[nH]c(\C=C/3\N=C(CC4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
3637

> <Molecular_Formula>
C33H40N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.294786

$$$$

  SciTegic01210910582D

 66 71  0  0  1  0            999 V2000
   -0.7828    0.3034    0.0000 C   0  0
   -0.0966    0.6000    0.0000 C   0  0
   -1.4862    0.5862    0.0000 C   0  0
   -0.4552   -0.4000    0.0000 C   0  0  2  0  0  0
    0.5966    0.3138    0.0000 C   0  0
   -0.0414    1.3483    0.0000 N   0  0
   -2.1517    0.2552    0.0000 C   0  0  2  0  0  0
   -1.6000    1.3276    0.0000 N   0  0
    0.2759   -0.4000    0.0000 C   0  0
   -0.8379   -1.0483    0.0000 C   0  0
    1.0862    0.8828    0.0000 C   0  0
    0.6897    1.5207    0.0000 C   0  0
   -2.6828    0.7828    0.0000 C   0  0  1  0  0  0
   -2.1586   -0.5000    0.0000 C   0  0
   -2.3379    1.4483    0.0000 C   0  0
    0.6483   -1.0483    0.0000 O   0  0
   -0.6483   -1.7724    0.0000 O   0  0
   -1.5931   -1.0483    0.0000 O   0  0
    1.8414    0.8828    0.0000 C   0  0
    0.9552    2.1897    0.0000 C   0  0
   -3.4379    0.7897    0.0000 C   0  0
   -2.8138   -0.8724    0.0000 C   0  0
   -2.6379    2.1138    0.0000 C   0  0
    0.0759   -1.9655    0.0000 C   0  0
    0.6793    2.8690    0.0000 C   0  0
   -2.8172   -1.6276    0.0000 C   0  0
   -2.3966    2.8034    0.0000 C   0  0
    1.0172    3.5414    0.0000 C   0  0
   -0.0621    2.9759    0.0000 N   0  0
   -2.2862   -2.1621    0.0000 O   0  0
   -3.4690   -2.0000    0.0000 O   0  0
   -1.6586    2.9414    0.0000 N   0  0
   -2.7552    3.4621    0.0000 C   0  0
    0.4828    4.0655    0.0000 C   0  0
    1.7690    3.5414    0.0000 C   0  0
   -0.1862    3.7138    0.0000 C   0  0
   -2.2828   -2.9035    0.0000 C   0  0
   -1.5621    3.6862    0.0000 C   0  0
   -2.2414    4.0069    0.0000 C   0  0
   -3.5103    3.4621    0.0000 C   0  0
    0.4759    4.8207    0.0000 C   0  0
    2.1414    4.1966    0.0000 C   0  0
   -0.8862    4.0552    0.0000 C   0  0
   -1.7483   -3.4310    0.0000 C   0  0
   -2.2483    4.7621    0.0000 C   0  0
   -1.2138   -2.9000    0.0000 C   0  0
   -2.7862    5.2966    0.0000 C   0  0
   -1.7138    5.2966    0.0000 O   0  0
   -0.6862   -3.4276    0.0000 C   0  0
   -0.1517   -2.8966    0.0000 C   0  0
   -0.6897   -4.1828    0.0000 C   0  0
    0.3828   -3.4241    0.0000 C   0  0
    0.9103   -2.8897    0.0000 C   0  0
    1.4448   -3.4207    0.0000 C   0  0  1  0  0  0
    1.9759   -2.8862    0.0000 C   0  0
    1.4414   -4.1724    0.0000 C   0  0
    2.5103   -3.4172    0.0000 C   0  0
    3.0414   -2.8828    0.0000 C   0  0
    3.5724   -3.4103    0.0000 C   0  0  1  0  0  0
    4.1069   -2.8793    0.0000 C   0  0
    3.5690   -4.1655    0.0000 C   0  0
    4.6345   -3.4069    0.0000 C   0  0
    5.1690   -2.8724    0.0000 C   0  0
    5.7035   -3.4034    0.0000 C   0  0
    6.2310   -2.8690    0.0000 C   0  0
    5.6966   -4.1586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  6
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
  9 16  2  0
 10 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 13 21  1  6
 14 22  1  0
 15 23  2  0
 17 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  0
 26 31  2  0
 27 32  1  0
 27 33  2  0
 28 34  2  0
 28 35  1  0
 29 36  1  0
 30 37  1  0
 32 38  1  0
 33 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 36 43  2  0
 37 44  1  0
 39 45  1  0
 44 46  1  0
 45 47  1  0
 45 48  2  0
 46 49  2  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  1
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  1
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
  5  9  1  0
 11 12  1  0
 13 15  1  0
 34 36  1  0
 38 39  2  0
 38 43  1  0
M  END
> <Source_Id>
C05797

> <Synonyms>
Pheophytins

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pheophytins

> <Canonical_Smiles>
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OCC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)C6=C(C)c(cc1n2)[nH]c56)c(C)c3C(=O)C

> <MMDid>
3638

> <Molecular_Formula>
C56H76N4O6

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.576486

$$$$

  SciTegic01210910582D

 66 71  0  0  1  0            999 V2000
   -0.7828    0.3034    0.0000 C   0  0
   -0.0966    0.6000    0.0000 C   0  0
   -1.4862    0.5862    0.0000 C   0  0
   -0.4552   -0.4000    0.0000 C   0  0  2  0  0  0
    0.5966    0.3138    0.0000 C   0  0
   -0.0414    1.3483    0.0000 N   0  0
   -2.1517    0.2552    0.0000 C   0  0  2  0  0  0
   -1.6000    1.3276    0.0000 N   0  0
    0.2759   -0.4000    0.0000 C   0  0
   -0.8379   -1.0483    0.0000 C   0  0
    1.0862    0.8828    0.0000 C   0  0
    0.6897    1.5207    0.0000 C   0  0
   -2.6828    0.7828    0.0000 C   0  0  1  0  0  0
   -2.1586   -0.5000    0.0000 C   0  0
   -2.3379    1.4483    0.0000 C   0  0
    0.6483   -1.0483    0.0000 O   0  0
   -0.6483   -1.7724    0.0000 O   0  0
   -1.5931   -1.0483    0.0000 O   0  0
    1.8414    0.8828    0.0000 C   0  0
    0.9552    2.1897    0.0000 C   0  0
   -3.4379    0.7897    0.0000 C   0  0
   -2.8138   -0.8724    0.0000 C   0  0
   -2.6379    2.1138    0.0000 C   0  0
    0.0759   -1.9655    0.0000 C   0  0
    0.6793    2.8690    0.0000 C   0  0
   -2.8172   -1.6276    0.0000 C   0  0
   -2.3966    2.8034    0.0000 C   0  0
    1.0172    3.5414    0.0000 C   0  0  1  0  0  0
   -0.0621    2.9759    0.0000 N   0  0
   -2.2862   -2.1621    0.0000 O   0  0
   -3.4690   -2.0000    0.0000 O   0  0
   -1.6586    2.9414    0.0000 N   0  0
   -2.7552    3.4621    0.0000 C   0  0
    0.4828    4.0655    0.0000 C   0  0  2  0  0  0
    1.7690    3.5414    0.0000 C   0  0
   -0.1862    3.7138    0.0000 C   0  0
   -2.2828   -2.9035    0.0000 C   0  0
   -1.5621    3.6862    0.0000 C   0  0
   -2.2414    4.0069    0.0000 C   0  0
   -3.5103    3.4621    0.0000 C   0  0
    0.4759    4.8207    0.0000 C   0  0
    2.1414    4.1966    0.0000 C   0  0
   -0.8862    4.0552    0.0000 C   0  0
   -1.7483   -3.4310    0.0000 C   0  0
   -2.2483    4.7621    0.0000 C   0  0
   -1.2138   -2.9000    0.0000 C   0  0
   -2.7862    5.2966    0.0000 C   0  0
   -1.7138    5.2966    0.0000 O   0  0
   -0.6862   -3.4276    0.0000 C   0  0
   -0.1517   -2.8966    0.0000 C   0  0
   -0.6897   -4.1828    0.0000 C   0  0
    0.3828   -3.4241    0.0000 C   0  0
    0.9103   -2.8897    0.0000 C   0  0
    1.4448   -3.4207    0.0000 C   0  0  1  0  0  0
    1.9759   -2.8862    0.0000 C   0  0
    1.4414   -4.1724    0.0000 C   0  0
    2.5103   -3.4172    0.0000 C   0  0
    3.0414   -2.8828    0.0000 C   0  0
    3.5724   -3.4103    0.0000 C   0  0  1  0  0  0
    4.1069   -2.8793    0.0000 C   0  0
    3.5690   -4.1655    0.0000 C   0  0
    4.6345   -3.4069    0.0000 C   0  0
    5.1690   -2.8724    0.0000 C   0  0
    5.7035   -3.4034    0.0000 C   0  0
    6.2310   -2.8690    0.0000 C   0  0
    5.6966   -4.1586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  6
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
  9 16  2  0
 10 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 13 21  1  6
 14 22  1  0
 15 23  2  0
 17 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  0
 26 31  2  0
 27 32  1  0
 27 33  2  0
 28 34  1  0
 28 35  1  1
 29 36  1  0
 30 37  1  0
 32 38  1  0
 33 39  1  0
 33 40  1  0
 34 41  1  6
 35 42  1  0
 36 43  2  0
 37 44  1  0
 39 45  1  0
 44 46  1  0
 45 47  1  0
 45 48  2  0
 46 49  2  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  1
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  1
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
  5  9  1  0
 11 12  1  0
 13 15  1  0
 34 36  1  0
 38 39  2  0
 38 43  1  0
M  END
> <Source_Id>
C05798

> <Synonyms>
Bacterio-pheophytins

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bacterio-pheophytins

> <Canonical_Smiles>
CC[C@@H]1[C@@H](C)\C\2=C\c3[nH]c(\C=C\4/N=C([C@@H](CCC(=O)OCC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6N\C(=C/C1=N2)\C(=C6C(=O)[C@@H]5C(=O)OC)C)c(C)c3C(=O)C

> <MMDid>
3639

> <Molecular_Formula>
C56H78N4O6

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.592136

$$$$

  SciTegic01210910582D

 37 37  0  0  0  0            999 V2000
   21.2657   -8.5951    0.0000 C   0  0
   21.9885   -8.1784    0.0000 C   0  0
   22.7113   -8.5951    0.0000 C   0  0
   23.4341   -8.1784    0.0000 C   0  0
   22.7113   -9.4284    0.0000 C   0  0
   20.5453   -8.1742    0.0000 C   0  0
   18.3741   -8.5951    0.0000 C   0  0
   19.0969   -8.1784    0.0000 C   0  0
   19.8197   -8.5951    0.0000 C   0  0
   19.8197   -9.4284    0.0000 C   0  0
   17.6537   -8.1742    0.0000 C   0  0
   15.4824   -8.5909    0.0000 C   0  0
   16.2052   -8.1742    0.0000 C   0  0
   16.9280   -8.5909    0.0000 C   0  0
   16.9280   -9.4242    0.0000 C   0  0
   14.7620   -8.1701    0.0000 C   0  0
    9.7078   -8.5909    0.0000 C   0  0
   10.4306   -8.1742    0.0000 C   0  0
    8.9892   -8.1742    0.0000 C   0  0
   11.1534   -8.5909    0.0000 C   0  0
   11.8763   -8.1742    0.0000 C   0  0
   11.1534   -9.4242    0.0000 C   0  0
   12.5949   -8.5909    0.0000 C   0  0
   13.3177   -8.1742    0.0000 C   0  0
   14.0405   -8.5909    0.0000 C   0  0
   14.0405   -9.4242    0.0000 C   0  0
   24.1528   -8.5951    0.0000 C   0  0
   24.8756   -8.1784    0.0000 C   0  0
   25.5984   -8.5951    0.0000 C   0  0
   26.3212   -8.1784    0.0000 C   0  0
   25.5984   -9.4284    0.0000 C   0  0
    8.2954   -8.5853    0.0000 C   0  0
    8.9892   -7.3667    0.0000 C   0  0
    7.5871   -8.1742    0.0000 C   0  0
    8.2954   -9.3930    0.0000 O   0  0
    8.2954   -6.9667    0.0000 C   0  0
    7.5871   -7.3667    0.0000 C   0  0
  1  2  1  0
 18 20  2  0
  9 10  1  0
 20 21  1  0
  3  5  1  0
 20 22  1  0
  6  1  1  0
 21 23  1  0
 16 12  1  0
 23 24  1  0
  2  3  2  0
 24 25  2  0
 25 16  1  0
 12 13  1  0
 25 26  1  0
 11  7  1  0
  4 27  1  0
 13 14  2  0
 27 28  1  0
 14 11  1  0
 28 29  2  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 17 18  1  0
  9  6  1  0
 17 19  1  0
 19 32  2  0
 19 33  1  0
 32 34  1  0
 32 35  1  0
 33 36  2  0
 34 37  2  0
 36 37  1  0
M  END
> <Source_Id>
C05800

> <Synonyms>
2-Hexaprenylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hexaprenylphenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1ccccc1O)\C)\C)\C)\C)\C)C

> <MMDid>
3640

> <Molecular_Formula>
C36H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.417465

$$$$

  SciTegic01210910582D

 38 38  0  0  0  0            999 V2000
   10.9527   -3.3332    0.0000 C   0  0
   11.6756   -2.9165    0.0000 C   0  0
   12.3984   -3.3332    0.0000 C   0  0
   13.1212   -2.9165    0.0000 C   0  0
   12.3984   -4.1665    0.0000 C   0  0
   13.8398   -3.3332    0.0000 C   0  0
    8.0690   -3.3332    0.0000 C   0  0
    8.7918   -2.9165    0.0000 C   0  0
    9.5146   -3.3332    0.0000 C   0  0
   10.2374   -2.9165    0.0000 C   0  0
    9.5146   -4.1665    0.0000 C   0  0
    5.1819   -3.3332    0.0000 C   0  0
    5.9047   -2.9165    0.0000 C   0  0
    6.6275   -3.3332    0.0000 C   0  0
    7.3503   -2.9165    0.0000 C   0  0
    6.6275   -4.1665    0.0000 C   0  0
    2.2981   -3.3332    0.0000 C   0  0
    3.0209   -2.9165    0.0000 C   0  0
    3.7437   -3.3332    0.0000 C   0  0
    4.4665   -2.9165    0.0000 C   0  0
    3.7437   -4.1665    0.0000 C   0  0
   -0.5889   -3.3332    0.0000 C   0  0
    0.1339   -2.9165    0.0000 C   0  0
    0.8567   -3.3332    0.0000 C   0  0
    1.5795   -2.9165    0.0000 C   0  0
    0.8567   -4.1665    0.0000 C   0  0
   14.5626   -2.9165    0.0000 C   0  0
   15.2854   -3.3332    0.0000 C   0  0
   16.0082   -2.9165    0.0000 C   0  0
   15.2854   -4.1665    0.0000 C   0  0
   -1.3100   -2.9208    0.0000 C   0  0
   -2.0039   -3.3319    0.0000 C   0  0
   -1.3100   -2.1167    0.0000 C   0  0
   -2.7081   -2.9208    0.0000 C   0  0
   -2.0039   -4.1395    0.0000 O   0  0
   -2.0039   -1.7132    0.0000 C   0  0
   -2.7081   -2.1167    0.0000 C   0  0
   -3.4294   -3.3388    0.0000 O   0  0
 19 20  1  0
  9 11  1  0
 19 21  1  0
 20 12  1  0
 10  1  1  0
  4  6  1  0
 22 23  1  0
  1  2  1  0
 23 24  2  0
 12 13  1  0
 24 25  1  0
  3  4  1  0
 24 26  1  0
 25 17  1  0
 13 14  2  0
  6 27  1  0
  7  8  1  0
 27 28  2  0
 14 15  1  0
 28 29  1  0
 28 30  1  0
 14 16  1  0
 15  7  1  0
  8  9  2  0
  3  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
  2  3  2  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 33 36  2  0
 34 37  2  0
 34 38  1  0
 36 37  1  0
 31 22  1  0
M  END
> <Source_Id>
C05801

> <Synonyms>
2-Hexaprenyl-6-hydroxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hexaprenyl-6-hydroxyphenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1cccc(O)c1O)\C)\C)\C)\C)\C)C

> <MMDid>
3641

> <Molecular_Formula>
C36H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.41238

$$$$

  SciTegic01210910582D

 42 42  0  0  0  0            999 V2000
   12.8898  -11.1708    0.0000 C   0  0
   13.6126  -10.7541    0.0000 C   0  0
   14.3354  -11.1708    0.0000 C   0  0
   15.0541  -10.7541    0.0000 C   0  0
   14.3354  -12.0041    0.0000 C   0  0
   15.7769  -11.1708    0.0000 C   0  0
   10.0028  -11.1708    0.0000 C   0  0
   10.7256  -10.7541    0.0000 C   0  0
   11.4484  -11.1708    0.0000 C   0  0
   12.1670  -10.7541    0.0000 C   0  0
   11.4484  -12.0041    0.0000 C   0  0
    7.1157  -11.1708    0.0000 C   0  0
    7.8385  -10.7541    0.0000 C   0  0
    8.5613  -11.1708    0.0000 C   0  0
    9.2800  -10.7541    0.0000 C   0  0
    8.5613  -12.0041    0.0000 C   0  0
    4.2287  -11.1708    0.0000 C   0  0
    4.9515  -10.7541    0.0000 C   0  0
    5.6743  -11.1708    0.0000 C   0  0
    6.3929  -10.7541    0.0000 C   0  0
    5.6743  -12.0041    0.0000 C   0  0
    1.3416  -11.1708    0.0000 C   0  0
    2.0644  -10.7541    0.0000 C   0  0
    2.7872  -11.1708    0.0000 C   0  0
    3.5059  -10.7541    0.0000 C   0  0
    2.7872  -12.0041    0.0000 C   0  0
   16.4997  -10.7541    0.0000 C   0  0
   17.2225  -11.1708    0.0000 C   0  0
   17.9411  -10.7541    0.0000 C   0  0
   17.2225  -12.0041    0.0000 C   0  0
    0.6152  -10.7574    0.0000 C   0  0
   -0.0745  -11.1643    0.0000 C   0  0
    0.6152   -9.9498    0.0000 C   0  0
   -0.7787  -10.7574    0.0000 C   0  0
   -0.0745  -11.9720    0.0000 O   0  0
   -0.0745   -9.5457    0.0000 C   0  0
    1.3332   -9.5353    0.0000 C   0  0
   -0.7787   -9.9498    0.0000 C   0  0
   -1.5042  -11.1712    0.0000 O   0  0
   -0.0710   -8.7174    0.0000 O   0  0
   -1.5008   -9.5319    0.0000 O   0  0
   -2.2180  -10.7574    0.0000 C   0  0
 10  1  1  0
  4  6  1  0
 22 23  1  0
  1  2  1  0
 23 24  2  0
 12 13  1  0
 24 25  1  0
  3  4  1  0
 24 26  1  0
 25 17  1  0
 13 14  2  0
  6 27  1  0
  7  8  1  0
 27 28  2  0
 14 15  1  0
 28 29  1  0
 28 30  1  0
 14 16  1  0
 15  7  1  0
  8  9  2  0
  3  5  1  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
  2  3  2  0
 19 20  1  0
  9 11  1  0
 19 21  1  0
 20 12  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 33 37  1  0
 34 38  2  0
 34 39  1  0
 36 40  2  0
 38 41  1  0
 39 42  1  0
 36 38  1  0
 31 22  1  0
M  END
> <Source_Id>
C05805

> <Synonyms>
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=C(O)C(=O)C(=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O)C

> <MMDid>
3642

> <Molecular_Formula>
C38H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.41786

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   -1.8035    0.1793    0.0000 C   0  0
   -2.5138   -0.2345    0.0000 C   0  0
   -1.0414   -0.2552    0.0000 C   0  0
   -1.8035    1.0035    0.0000 C   0  0
   -3.2310    0.1793    0.0000 C   0  0
   -2.5138   -1.0586    0.0000 O   0  0
   -0.2828    0.1862    0.0000 C   0  0
   -2.5138    1.4172    0.0000 C   0  0
   -3.2310    1.0035    0.0000 C   0  0
    0.4759   -0.2483    0.0000 C   0  0
    1.2345    0.1966    0.0000 C   0  0
    0.4828   -1.1241    0.0000 C   0  0
    2.0586   -0.2379    0.0000 C   0  0
    2.8138    0.2034    0.0000 C   0  0
    3.5759   -0.2310    0.0000 C   0  0
    4.3345    0.2103    0.0000 C   0  0
    3.5793   -1.1069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  8  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5   3   7  10  11  12
M  SBL   1  2   2  12
M  SDI   1  4   -1.4310   -0.4483   -1.4310    0.3828
M  SDI   1  4    1.6207    0.4034    1.6207   -0.4276
M  END
> <Source_Id>
C05807

> <Synonyms>
2-Polyprenylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Polyprenylphenol

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1ccccc1O)\C)C

> <MMDid>
3643

> <Molecular_Formula>
C16H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.167065

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -1.6241    0.1138    0.0000 C   0  0
   -2.3345   -0.2966    0.0000 C   0  0
   -1.6241    0.9414    0.0000 C   0  0
   -0.8621   -0.3207    0.0000 C   0  0
   -3.0517    0.1138    0.0000 C   0  0
   -2.3345   -1.1241    0.0000 O   0  0
   -2.3345    1.3517    0.0000 C   0  0
   -0.1034    0.1241    0.0000 C   0  0
   -3.0517    0.9414    0.0000 C   0  0
    0.6552   -0.3103    0.0000 C   0  0
   -3.7655    1.3517    0.0000 O   0  0
    1.4138    0.1310    0.0000 C   0  0
    0.6621   -1.1897    0.0000 C   0  0
    2.2379   -0.3034    0.0000 C   0  0
    2.9931    0.1379    0.0000 C   0  0
    3.7552   -0.2966    0.0000 C   0  0
    4.5138    0.1483    0.0000 C   0  0
    3.7586   -1.1724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
  7  9  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5   4   8  10  12  13
M  SBL   1  2   3  13
M  SDI   1  4   -1.2517   -0.5103   -1.2517    0.3172
M  SDI   1  4    1.8000    0.3379    1.8000   -0.4897
M  END
> <Source_Id>
C05808

> <Synonyms>
5-Hydroxy-2-polyprenylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxy-2-polyprenylphenol

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1ccc(O)cc1O)\C)C

> <MMDid>
3644

> <Molecular_Formula>
C16H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.16198

$$$$

  SciTegic01210910582D

 50 50  0  0  0  0            999 V2000
   21.4579   -9.2250    0.0000 C   0  0
   22.1807   -8.8125    0.0000 C   0  0
   20.7351   -8.8125    0.0000 C   0  0
   22.9035   -9.2250    0.0000 C   0  0
   23.6263   -8.8125    0.0000 C   0  0
   22.9035  -10.0583    0.0000 C   0  0
   18.5750   -9.2250    0.0000 C   0  0
   19.2978   -8.8125    0.0000 C   0  0
   17.8522   -8.8125    0.0000 C   0  0
   20.0123   -9.2250    0.0000 C   0  0
   20.0123  -10.0583    0.0000 C   0  0
   12.7978   -9.2237    0.0000 C   0  0
   13.5206   -8.8112    0.0000 C   0  0
   14.2351   -9.2237    0.0000 C   0  0
   14.9579   -8.8112    0.0000 C   0  0
   14.2351  -10.0571    0.0000 C   0  0
   15.6807   -9.2237    0.0000 C   0  0
    9.9094   -9.2237    0.0000 C   0  0
   10.6322   -8.8112    0.0000 C   0  0
   11.3550   -9.2237    0.0000 C   0  0
   12.0778   -8.8112    0.0000 C   0  0
   11.3550  -10.0571    0.0000 C   0  0
    7.0265   -9.2237    0.0000 C   0  0
    7.7493   -8.8112    0.0000 C   0  0
    8.4680   -9.2237    0.0000 C   0  0
    9.1866   -8.8112    0.0000 C   0  0
    8.4680  -10.0571    0.0000 C   0  0
    4.1353   -9.2237    0.0000 C   0  0
    4.8581   -8.8112    0.0000 C   0  0
    5.5809   -9.2237    0.0000 C   0  0
    6.3037   -8.8112    0.0000 C   0  0
    5.5809  -10.0571    0.0000 C   0  0
    1.2520   -9.2237    0.0000 C   0  0
    1.9748   -8.8112    0.0000 C   0  0
    2.6934   -9.2237    0.0000 C   0  0
    3.4120   -8.8112    0.0000 C   0  0
    2.6934  -10.0571    0.0000 C   0  0
   16.4035   -8.8112    0.0000 C   0  0
   17.1263   -9.2237    0.0000 C   0  0
   17.1263  -10.0571    0.0000 C   0  0
    0.5250   -8.8125    0.0000 C   0  0
    0.5210   -7.9999    0.0000 C   0  0
   -0.1770   -9.2185    0.0000 C   0  0
   -0.1770   -7.5915    0.0000 C   0  0
   -0.8853   -8.8116    0.0000 C   0  0
   -0.1770  -10.0303    0.0000 O   0  0
   -0.8853   -7.9999    0.0000 C   0  0
   -0.1770   -6.7797    0.0000 C   0  0
    0.5279   -6.3763    0.0000 O   0  0
   -0.8819   -6.3728    0.0000 O   0  0
 13 14  2  0
 25 27  1  0
 26 18  1  0
  7  8  1  0
 14 15  1  0
 28 29  1  0
 29 30  2  0
 14 16  1  0
 30 31  1  0
  7  9  1  0
 30 32  1  0
 31 23  1  0
 15 17  1  0
  4  5  1  0
 33 34  1  0
  8 10  2  0
 34 35  2  0
 18 19  1  0
 35 36  1  0
 10  3  1  0
 35 37  1  0
 36 28  1  0
 19 20  2  0
 17 38  1  0
  1  3  1  0
 38 39  2  0
 39  9  1  0
 20 21  1  0
 39 40  1  0
 41 33  1  0
 10 11  1  0
 20 22  1  0
 21 12  1  0
  4  6  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  4  2  0
 25 26  1  0
 41 42  1  0
 41 43  2  0
 42 44  2  0
 43 45  1  0
 43 46  1  0
 44 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  2  0
 45 47  2  0
M  END
> <Source_Id>
C05809

> <Synonyms>
3-Octaprenyl-4-hydroxybenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Octaprenyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1cc(ccc1O)C(=O)O)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3645

> <Molecular_Formula>
C47H70O3

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.532495

$$$$

  SciTegic01210910582D

 47 47  0  0  0  0            999 V2000
   20.2566   -6.8471    0.0000 C   0  0
   20.9794   -6.4346    0.0000 C   0  0
   19.5338   -6.4346    0.0000 C   0  0
   21.7022   -6.8471    0.0000 C   0  0
   22.4250   -6.4346    0.0000 C   0  0
   21.7022   -7.6804    0.0000 C   0  0
   17.3737   -6.8471    0.0000 C   0  0
   18.0965   -6.4346    0.0000 C   0  0
   16.6509   -6.4346    0.0000 C   0  0
   18.8110   -6.8471    0.0000 C   0  0
   18.8110   -7.6804    0.0000 C   0  0
   11.5965   -6.8458    0.0000 C   0  0
   12.3193   -6.4333    0.0000 C   0  0
   13.0338   -6.8458    0.0000 C   0  0
   13.7566   -6.4333    0.0000 C   0  0
   13.0338   -7.6791    0.0000 C   0  0
   14.4794   -6.8458    0.0000 C   0  0
    8.7081   -6.8458    0.0000 C   0  0
    9.4309   -6.4333    0.0000 C   0  0
   10.1537   -6.8458    0.0000 C   0  0
   10.8765   -6.4333    0.0000 C   0  0
   10.1537   -7.6791    0.0000 C   0  0
    5.8252   -6.8458    0.0000 C   0  0
    6.5480   -6.4333    0.0000 C   0  0
    7.2667   -6.8458    0.0000 C   0  0
    7.9853   -6.4333    0.0000 C   0  0
    7.2667   -7.6791    0.0000 C   0  0
    2.9340   -6.8458    0.0000 C   0  0
    3.6568   -6.4333    0.0000 C   0  0
    4.3796   -6.8458    0.0000 C   0  0
    5.1024   -6.4333    0.0000 C   0  0
    4.3796   -7.6791    0.0000 C   0  0
    0.0507   -6.8458    0.0000 C   0  0
    0.7735   -6.4333    0.0000 C   0  0
    1.4921   -6.8458    0.0000 C   0  0
    2.2108   -6.4333    0.0000 C   0  0
    1.4921   -7.6791    0.0000 C   0  0
   15.2022   -6.4333    0.0000 C   0  0
   15.9250   -6.8458    0.0000 C   0  0
   15.9250   -7.6791    0.0000 C   0  0
   -0.6704   -6.4376    0.0000 C   0  0
   -1.3600   -6.8445    0.0000 C   0  0
   -0.6704   -5.6342    0.0000 C   0  0
   -2.0642   -6.4376    0.0000 C   0  0
   -1.3600   -7.6480    0.0000 O   0  0
   -1.3600   -5.2342    0.0000 C   0  0
   -2.0642   -5.6342    0.0000 C   0  0
 24 25  2  0
  2  4  2  0
 25 26  1  0
 13 14  2  0
 25 27  1  0
 26 18  1  0
  7  8  1  0
 14 15  1  0
 28 29  1  0
 29 30  2  0
 14 16  1  0
 30 31  1  0
  7  9  1  0
 30 32  1  0
 31 23  1  0
 15 17  1  0
  4  5  1  0
 33 34  1  0
  8 10  2  0
 34 35  2  0
 18 19  1  0
 35 36  1  0
 10  3  1  0
 35 37  1  0
 36 28  1  0
 19 20  2  0
 17 38  1  0
  1  3  1  0
 38 39  2  0
 39  9  1  0
 20 21  1  0
 39 40  1  0
 10 11  1  0
 20 22  1  0
 21 12  1  0
  4  6  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 41 42  2  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  2  0
 46 47  1  0
 41 33  1  0
M  END
> <Source_Id>
C05810
DB03232

> <Synonyms>
2-Octaprenylphenol
2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Octaprenylphenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1ccccc1O)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3646

> <Molecular_Formula>
C46H70O

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.542665

$$$$

  SciTegic01210910582D

 48 48  0  0  0  0            999 V2000
   21.5954   -6.1306    0.0000 C   0  0
   22.3515   -5.7472    0.0000 C   0  0
   20.8309   -5.7472    0.0000 C   0  0
   23.1118   -6.1306    0.0000 C   0  0
   23.8680   -5.7472    0.0000 C   0  0
   23.1118   -6.9014    0.0000 C   0  0
   18.5625   -6.1306    0.0000 C   0  0
   19.3270   -5.7472    0.0000 C   0  0
   17.8064   -5.7472    0.0000 C   0  0
   20.0748   -6.1306    0.0000 C   0  0
   20.0748   -6.9014    0.0000 C   0  0
   12.5020   -6.1293    0.0000 C   0  0
   13.2664   -5.7459    0.0000 C   0  0
   14.0143   -6.1293    0.0000 C   0  0
   14.7704   -5.7459    0.0000 C   0  0
   14.0143   -6.9001    0.0000 C   0  0
   15.5307   -6.1293    0.0000 C   0  0
    9.4719   -6.1293    0.0000 C   0  0
   10.2322   -5.7459    0.0000 C   0  0
   10.9925   -6.1293    0.0000 C   0  0
   11.7486   -5.7459    0.0000 C   0  0
   10.9925   -6.9001    0.0000 C   0  0
    6.4515   -6.1293    0.0000 C   0  0
    7.2076   -5.7459    0.0000 C   0  0
    7.9597   -6.1293    0.0000 C   0  0
    8.7116   -5.7459    0.0000 C   0  0
    7.9597   -6.9001    0.0000 C   0  0
    3.4186   -6.1293    0.0000 C   0  0
    4.1748   -5.7459    0.0000 C   0  0
    4.9351   -6.1293    0.0000 C   0  0
    5.6912   -5.7459    0.0000 C   0  0
    4.9351   -6.9001    0.0000 C   0  0
    0.3895   -6.1293    0.0000 C   0  0
    1.1498   -5.7459    0.0000 C   0  0
    1.9017   -6.1293    0.0000 C   0  0
    2.6621   -5.7459    0.0000 C   0  0
    1.9017   -6.9001    0.0000 C   0  0
   16.2868   -5.7459    0.0000 C   0  0
   17.0471   -6.1293    0.0000 C   0  0
   17.0471   -6.9001    0.0000 C   0  0
   -0.3695   -5.7543    0.0000 C   0  0
   -1.0509   -6.1578    0.0000 C   0  0
   -0.3695   -4.9592    0.0000 C   0  0
   -1.7426   -5.7543    0.0000 C   0  0
   -1.0509   -6.9529    0.0000 O   0  0
   -1.0509   -4.5641    0.0000 C   0  0
   -1.7426   -4.9592    0.0000 C   0  0
   -2.4514   -6.1647    0.0000 O   0  0
 14 15  1  0
 28 29  1  0
 29 30  2  0
 14 16  1  0
 30 31  1  0
  7  9  1  0
 30 32  1  0
 31 23  1  0
 15 17  1  0
  4  5  1  0
 33 34  1  0
  8 10  2  0
 34 35  2  0
 18 19  1  0
 35 36  1  0
 10  3  1  0
 35 37  1  0
 36 28  1  0
 19 20  2  0
 17 38  1  0
  1  3  1  0
 38 39  2  0
 39  9  1  0
 20 21  1  0
 39 40  1  0
 10 11  1  0
 20 22  1  0
 21 12  1  0
  4  6  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 41 33  1  0
 24 25  2  0
  2  4  2  0
 25 26  1  0
 13 14  2  0
 25 27  1  0
 26 18  1  0
  7  8  1  0
 41 42  2  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  2  0
 44 48  1  0
 46 47  1  0
M  END
> <Source_Id>
C05811

> <Synonyms>
2-Octaprenyl-6-hydroxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Octaprenyl-6-hydroxyphenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1cccc(O)c1O)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3647

> <Molecular_Formula>
C46H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.53758

$$$$

  SciTegic01210910582D

 49 49  0  0  0  0            999 V2000
   23.3358   -7.9250    0.0000 C   0  0
   24.0919   -7.5416    0.0000 C   0  0
   22.5713   -7.5416    0.0000 C   0  0
   24.8564   -7.9250    0.0000 C   0  0
   25.6125   -7.5416    0.0000 C   0  0
   24.8564   -8.6958    0.0000 C   0  0
   20.3070   -7.9250    0.0000 C   0  0
   21.0673   -7.5416    0.0000 C   0  0
   19.5509   -7.5416    0.0000 C   0  0
   21.8152   -7.9250    0.0000 C   0  0
   21.8152   -8.6958    0.0000 C   0  0
   14.2423   -7.9237    0.0000 C   0  0
   15.0068   -7.5403    0.0000 C   0  0
   15.7588   -7.9237    0.0000 C   0  0
   16.5149   -7.5403    0.0000 C   0  0
   15.7588   -8.6945    0.0000 C   0  0
   17.2752   -7.9237    0.0000 C   0  0
   11.2164   -7.9237    0.0000 C   0  0
   11.9726   -7.5403    0.0000 C   0  0
   12.7329   -7.9237    0.0000 C   0  0
   13.4890   -7.5403    0.0000 C   0  0
   12.7329   -8.6945    0.0000 C   0  0
    8.1960   -7.9237    0.0000 C   0  0
    8.9522   -7.5403    0.0000 C   0  0
    9.7042   -7.9237    0.0000 C   0  0
   10.4561   -7.5403    0.0000 C   0  0
    9.7042   -8.6945    0.0000 C   0  0
    5.1590   -7.9237    0.0000 C   0  0
    5.9151   -7.5403    0.0000 C   0  0
    6.6796   -7.9237    0.0000 C   0  0
    7.4357   -7.5403    0.0000 C   0  0
    6.6796   -8.6945    0.0000 C   0  0
    2.1340   -7.9237    0.0000 C   0  0
    2.8902   -7.5403    0.0000 C   0  0
    3.6421   -7.9237    0.0000 C   0  0
    4.4025   -7.5403    0.0000 C   0  0
    3.6421   -8.6945    0.0000 C   0  0
   18.0314   -7.5403    0.0000 C   0  0
   18.7917   -7.9237    0.0000 C   0  0
   18.7917   -8.6945    0.0000 C   0  0
    1.3750   -7.5487    0.0000 C   0  0
    0.6936   -7.9522    0.0000 C   0  0
    1.3750   -6.7536    0.0000 C   0  0
    0.0020   -7.5487    0.0000 C   0  0
    0.6936   -8.7473    0.0000 O   0  0
    0.6936   -6.3585    0.0000 C   0  0
    0.0020   -6.7536    0.0000 C   0  0
   -0.7076   -7.9591    0.0000 O   0  0
   -1.4207   -7.5453    0.0000 C   0  0
 28 29  1  0
 29 30  2  0
 14 16  1  0
 30 31  1  0
  7  9  1  0
 30 32  1  0
 31 23  1  0
 15 17  1  0
  4  5  1  0
 33 34  1  0
  8 10  2  0
 34 35  2  0
 18 19  1  0
 35 36  1  0
 10  3  1  0
 35 37  1  0
 36 28  1  0
 19 20  2  0
 17 38  1  0
  1  3  1  0
 38 39  2  0
 39  9  1  0
 20 21  1  0
 39 40  1  0
 10 11  1  0
 20 22  1  0
 21 12  1  0
  4  6  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 41 33  1  0
 24 25  2  0
  2  4  2  0
 25 26  1  0
 13 14  2  0
 25 27  1  0
 26 18  1  0
  7  8  1  0
 14 15  1  0
 41 42  2  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  2  0
 44 48  1  0
 48 49  1  0
 46 47  1  0
M  END
> <Source_Id>
C05812

> <Synonyms>
2-Octaprenyl-6-methoxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Octaprenyl-6-methoxyphenol

> <Canonical_Smiles>
COc1cccc(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)c1O

> <MMDid>
3648

> <Molecular_Formula>
C47H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.55323

$$$$

  SciTegic01210910582D

 50 50  0  0  0  0            999 V2000
   54.2503  -19.6260    0.0000 C   0  0
   55.5326  -18.9832    0.0000 C   0  0
   52.9542  -18.9832    0.0000 C   0  0
   56.8288  -19.6260    0.0000 C   0  0
   58.1111  -18.9832    0.0000 C   0  0
   56.8288  -20.9330    0.0000 C   0  0
   49.1147  -19.6260    0.0000 C   0  0
   50.4039  -18.9832    0.0000 C   0  0
   47.8326  -18.9832    0.0000 C   0  0
   51.6719  -19.6260    0.0000 C   0  0
   51.6719  -20.9330    0.0000 C   0  0
   38.8309  -19.6238    0.0000 C   0  0
   40.1273  -18.9810    0.0000 C   0  0
   41.4024  -19.6238    0.0000 C   0  0
   42.6845  -18.9810    0.0000 C   0  0
   41.4024  -20.9308    0.0000 C   0  0
   43.9737  -19.6238    0.0000 C   0  0
   33.7000  -19.6238    0.0000 C   0  0
   34.9821  -18.9810    0.0000 C   0  0
   36.2713  -19.6238    0.0000 C   0  0
   37.5536  -18.9810    0.0000 C   0  0
   36.2713  -20.9308    0.0000 C   0  0
   28.5784  -19.6238    0.0000 C   0  0
   29.8605  -18.9810    0.0000 C   0  0
   31.1358  -19.6238    0.0000 C   0  0
   32.4108  -18.9810    0.0000 C   0  0
   31.1358  -20.9308    0.0000 C   0  0
   23.4286  -19.6238    0.0000 C   0  0
   24.7107  -18.9810    0.0000 C   0  0
   26.0071  -19.6238    0.0000 C   0  0
   27.2892  -18.9810    0.0000 C   0  0
   26.0071  -20.9308    0.0000 C   0  0
   18.2992  -19.6238    0.0000 C   0  0
   19.5813  -18.9810    0.0000 C   0  0
   20.8565  -19.6238    0.0000 C   0  0
   22.1457  -18.9810    0.0000 C   0  0
   20.8565  -20.9308    0.0000 C   0  0
   45.2558  -18.9810    0.0000 C   0  0
   46.5450  -19.6238    0.0000 C   0  0
   46.5450  -20.9308    0.0000 C   0  0
   17.0122  -18.9950    0.0000 C   0  0
   15.8570  -19.6709    0.0000 C   0  0
   17.0122  -17.6468    0.0000 C   0  0
   14.6841  -18.9950    0.0000 C   0  0
   15.8570  -21.0892    0.0000 O   0  0
   15.8570  -16.9686    0.0000 C   0  0
   14.6841  -17.6468    0.0000 C   0  0
   13.4749  -19.6826    0.0000 O   0  0
   15.8627  -15.6552    0.0000 O   0  0
   12.2716  -18.9950    0.0000 C   0  0
 29 30  2  0
 14 16  1  0
 30 31  1  0
  7  9  1  0
 30 32  1  0
 31 23  1  0
 15 17  1  0
  4  5  1  0
 33 34  1  0
  8 10  2  0
 34 35  2  0
 18 19  1  0
 35 36  1  0
 10  3  1  0
 35 37  1  0
 36 28  1  0
 19 20  2  0
 17 38  1  0
  1  3  1  0
 38 39  2  0
 39  9  1  0
 20 21  1  0
 39 40  1  0
 10 11  1  0
 20 22  1  0
 21 12  1  0
  4  6  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 41 33  1  0
 24 25  2  0
  2  4  2  0
 25 26  1  0
 13 14  2  0
 25 27  1  0
 26 18  1  0
  7  8  1  0
 14 15  1  0
 28 29  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 44 47  2  0
 44 48  1  0
 46 49  2  0
 48 50  1  0
 46 47  1  0
M  END
> <Source_Id>
C05813

> <Synonyms>
2-Octaprenyl-6-methoxy-1,4-benzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Octaprenyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O

> <MMDid>
3649

> <Molecular_Formula>
C47H70O3

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.532495

$$$$

  SciTegic01210910582D

 51 51  0  0  0  0            999 V2000
   24.0895   -6.0148    0.0000 C   0  0
   24.8457   -5.6356    0.0000 C   0  0
   23.3251   -5.6356    0.0000 C   0  0
   25.6101   -6.0148    0.0000 C   0  0
   26.3663   -5.6356    0.0000 C   0  0
   25.6101   -6.7856    0.0000 C   0  0
   21.0608   -6.0148    0.0000 C   0  0
   21.8211   -5.6356    0.0000 C   0  0
   20.3047   -5.6356    0.0000 C   0  0
   22.5689   -6.0148    0.0000 C   0  0
   22.5689   -6.7856    0.0000 C   0  0
   14.9961   -6.0135    0.0000 C   0  0
   15.7606   -5.6343    0.0000 C   0  0
   16.5126   -6.0135    0.0000 C   0  0
   17.2687   -5.6343    0.0000 C   0  0
   16.5126   -6.7843    0.0000 C   0  0
   18.0290   -6.0135    0.0000 C   0  0
   11.9702   -6.0135    0.0000 C   0  0
   12.7263   -5.6343    0.0000 C   0  0
   13.4866   -6.0135    0.0000 C   0  0
   14.2428   -5.6343    0.0000 C   0  0
   13.4866   -6.7843    0.0000 C   0  0
    8.9498   -6.0135    0.0000 C   0  0
    9.7059   -5.6343    0.0000 C   0  0
   10.4580   -6.0135    0.0000 C   0  0
   11.2099   -5.6343    0.0000 C   0  0
   10.4580   -6.7843    0.0000 C   0  0
    5.9128   -6.0135    0.0000 C   0  0
    6.6689   -5.6343    0.0000 C   0  0
    7.4334   -6.0135    0.0000 C   0  0
    8.1895   -5.6343    0.0000 C   0  0
    7.4334   -6.7843    0.0000 C   0  0
    2.8878   -6.0135    0.0000 C   0  0
    3.6439   -5.6343    0.0000 C   0  0
    4.3959   -6.0135    0.0000 C   0  0
    5.1562   -5.6343    0.0000 C   0  0
    4.3959   -6.7843    0.0000 C   0  0
   18.7851   -5.6343    0.0000 C   0  0
   19.5454   -6.0135    0.0000 C   0  0
   19.5454   -6.7843    0.0000 C   0  0
    2.1288   -5.6427    0.0000 C   0  0
    1.4474   -6.0413    0.0000 C   0  0
    2.1288   -4.8475    0.0000 C   0  0
    0.7557   -5.6427    0.0000 C   0  0
    1.4474   -6.8329    0.0000 O   0  0
    1.4474   -4.4475    0.0000 C   0  0
    2.8342   -4.4372    0.0000 C   0  0
    0.7557   -4.8475    0.0000 C   0  0
    0.0427   -6.0447    0.0000 O   0  0
    1.4509   -3.6283    0.0000 O   0  0
   -0.6669   -5.6427    0.0000 C   0  0
 14 16  1  0
 30 31  1  0
  7  9  1  0
 30 32  1  0
 31 23  1  0
 15 17  1  0
  4  5  1  0
 33 34  1  0
  8 10  2  0
 34 35  2  0
 18 19  1  0
 35 36  1  0
 10  3  1  0
 35 37  1  0
 36 28  1  0
 19 20  2  0
 17 38  1  0
  1  3  1  0
 38 39  2  0
 39  9  1  0
 20 21  1  0
 39 40  1  0
 10 11  1  0
 20 22  1  0
 21 12  1  0
  4  6  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 41 33  1  0
 24 25  2  0
  2  4  2  0
 25 26  1  0
 13 14  2  0
 25 27  1  0
 26 18  1  0
  7  8  1  0
 14 15  1  0
 28 29  1  0
 29 30  2  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 43 47  1  0
 44 48  2  0
 44 49  1  0
 46 50  2  0
 49 51  1  0
 46 48  1  0
M  END
> <Source_Id>
C05814

> <Synonyms>
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C(=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O)C

> <MMDid>
3650

> <Molecular_Formula>
C48H72O3

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.548145

$$$$

  SciTegic01210910582D

 52 52  0  0  0  0            999 V2000
   18.3215   -8.1694    0.0000 C   0  0
   19.0401   -7.7527    0.0000 C   0  0
   19.7588   -8.1694    0.0000 C   0  0
   20.4774   -7.7527    0.0000 C   0  0
   19.7588   -8.9986    0.0000 C   0  0
   15.4511   -8.1694    0.0000 C   0  0
   16.1656   -7.7527    0.0000 C   0  0
   16.8842   -8.1694    0.0000 C   0  0
   17.6029   -7.7527    0.0000 C   0  0
   16.8842   -8.9986    0.0000 C   0  0
   12.5766   -8.1694    0.0000 C   0  0
   13.2952   -7.7527    0.0000 C   0  0
   14.0138   -8.1694    0.0000 C   0  0
   14.7325   -7.7527    0.0000 C   0  0
   14.0138   -8.9986    0.0000 C   0  0
    9.7057   -8.1694    0.0000 C   0  0
   10.4202   -7.7527    0.0000 C   0  0
   11.1388   -8.1694    0.0000 C   0  0
   11.8575   -7.7527    0.0000 C   0  0
   11.1388   -8.9986    0.0000 C   0  0
    6.8307   -8.1694    0.0000 C   0  0
    7.5494   -7.7527    0.0000 C   0  0
    8.2680   -8.1694    0.0000 C   0  0
    8.9866   -7.7527    0.0000 C   0  0
    8.2680   -8.9986    0.0000 C   0  0
    3.9641   -8.1694    0.0000 C   0  0
    4.6785   -7.7527    0.0000 C   0  0
    5.3972   -8.1694    0.0000 C   0  0
    6.1158   -7.7527    0.0000 C   0  0
    5.3972   -8.9986    0.0000 C   0  0
    1.0928   -8.1694    0.0000 C   0  0
    1.8114   -7.7527    0.0000 C   0  0
    2.5301   -8.1694    0.0000 C   0  0
    3.2487   -7.7527    0.0000 C   0  0
    2.5301   -8.9986    0.0000 C   0  0
   -1.7776   -8.1694    0.0000 C   0  0
   -1.0590   -7.7527    0.0000 C   0  0
   -0.3445   -8.1694    0.0000 C   0  0
    0.3741   -7.7527    0.0000 C   0  0
   -0.3445   -8.9986    0.0000 C   0  0
   -2.5224   -7.7453    0.0000 C   0  0
   -3.2121   -8.1487    0.0000 C   0  0
   -2.5224   -6.9418    0.0000 C   0  0
   -3.9121   -7.7453    0.0000 C   0  0
   -3.2121   -8.9522    0.0000 O   0  0
   -3.2121   -6.5384    0.0000 C   0  0
   -1.8052   -6.5280    0.0000 C   0  0
   -3.9121   -6.9418    0.0000 C   0  0
   -4.6301   -8.1556    0.0000 O   0  0
   -3.2086   -5.7142    0.0000 O   0  0
   -4.6301   -6.5280    0.0000 O   0  0
   -5.3439   -7.7418    0.0000 C   0  0
 26 27  1  0
 14  6  1  0
 27 28  2  0
  7  8  2  0
 28 29  1  0
 29 21  1  0
 13 15  1  0
 28 30  1  0
  8  9  1  0
 31 32  1  0
 16 17  1  0
 32 33  2  0
  9  1  1  0
 33 34  1  0
 34 26  1  0
 17 18  2  0
 33 35  1  0
  3  5  1  0
 18 19  1  0
 36 37  1  0
 19 11  1  0
 37 38  2  0
  8 10  1  0
 38 39  1  0
 39 31  1  0
 18 20  1  0
 38 40  1  0
  2  3  2  0
  1  2  1  0
 21 22  1  0
 11 12  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
 24 16  1  0
 12 13  2  0
 23 25  1  0
  3  4  1  0
 13 14  1  0
 41 42  1  0
 41 43  2  0
 41 36  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 43 47  1  0
 44 48  2  0
 44 49  1  0
 46 50  2  0
 48 51  1  0
 49 52  1  0
 46 48  1  0
M  END
> <Source_Id>
C05815

> <Synonyms>
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=C(O)C(=O)C(=C(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O)C

> <MMDid>
3651

> <Molecular_Formula>
C48H72O4

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.54306

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   10.6400  -29.4000    0.0000 C   0  0  2  0  0  0
   10.6400  -30.8000    0.0000 C   0  0
   11.8524  -31.5000    0.0000 C   0  0
   13.0649  -30.8000    0.0000 C   0  0
   13.0649  -29.4000    0.0000 C   0  0
   11.8524  -28.7000    0.0000 C   0  0  1  0  0  0
   11.8524  -27.3002    0.0000 C   0  0
    9.4276  -28.7000    0.0000 O   0  0
   14.3024  -28.7000    0.0000 C   0  0
   15.5149  -29.4000    0.0000 C   0  0
   16.7273  -28.7000    0.0000 C   0  0
   17.9397  -29.4000    0.0000 C   0  0
   19.1522  -28.7000    0.0000 O   0  0
   14.3086  -27.3003    0.0000 O   0  0
   17.9397  -30.7999    0.0000 O   0  0
   13.0480  -26.6097    0.0000 O   0  0
   10.6232  -26.5904    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  6
  1  8  1  1
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
 12 15  2  0
  7 16  2  0
  7 17  1  0
M  END
> <Source_Id>
C05817

> <Synonyms>
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate
 (1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate
 SHCHC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate

> <Canonical_Smiles>
O[C@@H]1C=CC=C([C@H]1C(=O)O)C(=O)CCC(=O)O

> <MMDid>
3652

> <Molecular_Formula>
C11H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.06339

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -2.4138    0.0000    0.0000 C   0  0
   -2.4172    0.8069    0.0000 C   0  0
   -1.7172   -0.4000    0.0000 C   0  0
   -3.1103   -0.4069    0.0000 C   0  0
   -1.7172    1.2069    0.0000 C   0  0
   -3.1172    1.2103    0.0000 C   0  0
   -1.0276    0.0034    0.0000 C   0  0
   -1.7172   -1.2034    0.0000 O   0  0
   -3.8138   -0.0034    0.0000 C   0  0
   -1.0276    0.8069    0.0000 C   0  0
   -1.7138    2.0345    0.0000 O   0  0
   -3.8138    0.8034    0.0000 C   0  0
   -0.2793   -0.4207    0.0000 C   0  0
    0.4586    0.0103    0.0000 C   0  0
    1.2000   -0.4138    0.0000 C   0  0
    1.9414    0.0172    0.0000 C   0  0
    1.2069   -1.2690    0.0000 C   0  0
    2.7621   -0.4034    0.0000 C   0  0
    3.4966    0.0241    0.0000 C   0  0
    4.2414   -0.3966    0.0000 C   0  0
    4.9793    0.0310    0.0000 C   0  0
    4.2448   -1.2517    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
  7 10  2  0
  9 12  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  13  14  15  16  17
M  SBL   1  2  12  17
M  SDI   1  4   -0.6586   -0.6172   -0.6586    0.2138
M  SDI   1  4    2.3414    0.2345    2.3414   -0.6069
M  END
> <Source_Id>
C05818

> <Synonyms>
2-Demethylmenaquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Demethylmenaquinone

> <Canonical_Smiles>
CC(=CCC\C(=C\CC1=CC(=O)c2ccccc2C1=O)\C)C

> <MMDid>
3653

> <Molecular_Formula>
C20H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.16198

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -2.4035   -0.0448    0.0000 C   0  0
   -2.4035    0.7621    0.0000 C   0  0
   -1.7035   -0.4483    0.0000 C   0  0
   -3.1000   -0.4517    0.0000 C   0  0
   -1.7035    1.1621    0.0000 C   0  0
   -3.1069    1.1621    0.0000 C   0  0
   -1.0138   -0.0414    0.0000 C   0  0
   -1.7035   -1.2517    0.0000 O   0  0
   -3.8000   -0.0517    0.0000 C   0  0
   -1.0138    0.7621    0.0000 C   0  0
   -1.7000    1.9897    0.0000 O   0  0
   -3.8034    0.7586    0.0000 C   0  0
   -0.2690   -0.4690    0.0000 C   0  0
   -0.3000    1.1724    0.0000 C   0  0
    0.4690   -0.0345    0.0000 C   0  0
    1.2103   -0.4621    0.0000 C   0  0
    1.9517   -0.0276    0.0000 C   0  0
    1.2172   -1.3172    0.0000 C   0  0
    2.7724   -0.4517    0.0000 C   0  0
    3.5069   -0.0207    0.0000 C   0  0
    4.2517   -0.4448    0.0000 C   0  0
    4.9897   -0.0138    0.0000 C   0  0
    4.2552   -1.3000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
  7 10  1  0
  9 12  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  13  15  16  17  18
M  SBL   1  2  12  18
M  SDI   1  4   -0.6517   -0.6586   -0.6517    0.1724
M  SDI   1  4    2.3586    0.1828    2.3586   -0.6483
M  END
> <Source_Id>
C05819

> <Synonyms>
Menaquinol
 Reduced menaquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Menaquinol

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1c(C)c(O)c2ccccc2c1O)\C)C

> <MMDid>
3654

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    1.4655    0.0448    0.0000 N   0  0
    0.6759   -0.2138    0.0000 C   0  0  1  0  0  0
    2.2552    0.3000    0.0000 C   0  0
    0.9793    0.7207    0.0000 C   0  0
    0.4172   -1.0035    0.0000 C   0  0  1  0  0  0
    0.0000    0.2759    0.0000 O   0  0
    2.2552    1.1310    0.0000 C   0  0
    2.9724   -0.1103    0.0000 N   0  0
    1.4690    1.3862    0.0000 N   0  0
   -0.4103   -1.0035    0.0000 C   0  0  1  0  0  0
    0.7931   -1.6379    0.0000 O   0  0
   -0.6690   -0.2138    0.0000 C   0  0  1  0  0  0
    2.9724    1.5448    0.0000 C   0  0
    3.6897    0.3000    0.0000 C   0  0
   -0.9034   -1.6690    0.0000 O   0  0
   -1.4621    0.0483    0.0000 C   0  0
    3.6897    1.1276    0.0000 N   0  0
    2.9759    2.3724    0.0000 N   0  0
   -0.9069   -2.5000    0.0000 P   0  0
   -1.4586    0.8759    0.0000 O   0  0
   -1.7379   -2.4931    0.0000 O   0  0
   -0.0793   -2.5000    0.0000 O   0  0
   -0.9103   -3.3276    0.0000 O   0  0
   -2.1724    1.2931    0.0000 C   0  0
   -2.8931    0.8828    0.0000 C   0  0  1  0  0  0
   -2.1690    2.1207    0.0000 O   0  0
   -3.6103    1.3000    0.0000 C   0  0
   -2.9000    0.0552    0.0000 N   0  0
   -4.3310    0.8897    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  1  6
 27 29  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05820

> <Synonyms>
(L-Seryl)adenylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(L-Seryl)adenylate

> <Canonical_Smiles>
N[C@H](CO)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2=CNc3c(N)ncnc23

> <MMDid>
3655

> <Molecular_Formula>
C13H20N6O9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.102941

$$$$

  SciTegic01210910582D

 48 51  0  0  1  0            999 V2000
    7.1980  -18.4151    0.0000 C   0  0
    7.1980  -17.5833    0.0000 C   0  0
    7.9194  -18.8220    0.0000 C   0  0
    6.4835  -18.8220    0.0000 C   0  0
    7.9159  -17.1689    0.0000 N   0  0
    6.4801  -17.1689    0.0000 O   0  0
    7.9194  -19.6503    0.0000 C   0  0
    8.6374  -18.4082    0.0000 O   0  0
    6.4835  -19.6503    0.0000 C   0  0
    7.9159  -16.3371    0.0000 C   0  0  2  0  0  0
    7.2014  -20.0682    0.0000 C   0  0
    8.6374  -20.0682    0.0000 O   0  0
    8.6339  -15.9267    0.0000 C   0  0
    7.1980  -15.9267    0.0000 C   0  0
    8.6339  -15.0984    0.0000 O   0  0
    9.3553  -16.3371    0.0000 O   0  0
    7.1980  -15.0984    0.0000 O   0  0
    9.3553  -14.6805    0.0000 C   0  0
    6.4801  -14.6805    0.0000 C   0  0
    9.3553  -13.8522    0.0000 C   0  0  2  0  0  0
    6.4801  -13.8522    0.0000 C   0  0  1  0  0  0
    5.7663  -15.0984    0.0000 O   0  0
   10.0733  -13.4384    0.0000 N   0  0
    8.6339  -13.4384    0.0000 C   0  0
    5.7663  -13.4384    0.0000 N   0  0
    7.1980  -13.4384    0.0000 C   0  0
   10.7913  -13.8522    0.0000 C   0  0
    7.9159  -13.8522    0.0000 O   0  0
    8.6339  -12.6100    0.0000 O   0  0
    5.0448  -13.8522    0.0000 C   0  0
   11.5092  -13.4384    0.0000 C   0  0
   10.7913  -14.6805    0.0000 O   0  0
    4.3268  -13.4384    0.0000 C   0  0
    5.0448  -14.6805    0.0000 O   0  0
   12.2195  -13.8487    0.0000 C   0  0
   11.5057  -12.6066    0.0000 C   0  0
    3.6124  -13.8556    0.0000 C   0  0
    4.3303  -12.6135    0.0000 C   0  0
   12.9375  -13.4384    0.0000 C   0  0
   12.2195  -14.6805    0.0000 O   0  0
   12.2195  -12.1921    0.0000 C   0  0
    2.8944  -13.4418    0.0000 C   0  0
    3.6158  -14.6839    0.0000 O   0  0
    3.6124  -12.1956    0.0000 C   0  0
   12.9375  -12.6066    0.0000 C   0  0
   13.6555  -13.8487    0.0000 O   0  0
    2.8944  -12.6135    0.0000 C   0  0
    2.1730  -13.8556    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  7 11  1  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  1
 20 24  1  0
 21 25  1  1
 21 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 25 30  1  0
 27 31  1  0
 27 32  2  0
 30 33  1  0
 30 34  2  0
 31 35  2  0
 31 36  1  0
 33 37  1  0
 33 38  2  0
 35 39  1  0
 35 40  1  0
 36 41  2  0
 37 42  2  0
 37 43  1  0
 38 44  1  0
 39 45  2  0
 39 46  1  0
 42 47  1  0
 42 48  1  0
  9 11  2  0
 26 28  1  0
 41 45  1  0
 44 47  2  0
M  END
> <Source_Id>
C05821

> <Synonyms>
Enterochelin
 Enterobactin
 Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester
 Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enterochelin

> <Canonical_Smiles>
Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O

> <MMDid>
3656

> <Molecular_Formula>
C30H27N3O15

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
669.144222

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.6448   -0.2310    0.0000 C   0  0  1  0  0  0
    1.1379    1.0759    0.0000 N   0  0
    0.4034   -0.9690    0.0000 C   0  0  1  0  0  0
   -0.0069    0.2345    0.0000 O   0  0
    0.4552    1.4759    0.0000 C   0  0
    1.8241    1.4621    0.0000 C   0  0
   -0.3862   -0.9690    0.0000 C   0  0  1  0  0  0
    0.8690   -1.5966    0.0000 O   0  0
   -0.6379   -0.2207    0.0000 C   0  0  1  0  0  0
    0.4586    2.2586    0.0000 N   0  0
   -0.2241    1.0862    0.0000 O   0  0
    1.8241    2.2552    0.0000 C   0  0
   -0.8483   -1.6035    0.0000 O   0  0
   -1.3793    0.0103    0.0000 C   0  0
    1.1379    2.6552    0.0000 C   0  0
   -1.1759   -2.3966    0.0000 P   0  0
   -1.9552   -0.5172    0.0000 O   0  0
    1.1379    3.4345    0.0000 N   0  0
   -0.3172   -2.3966    0.0000 O   0  0
   -1.7862   -1.7931    0.0000 O   0  0
   -1.1759   -3.2586    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  6
  9 14  1  1
 10 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 16 21  2  0
  7  9  1  0
 12 15  1  0
M  END
> <Source_Id>
C05822

> <Synonyms>
3'-CMP
 Cytidine 3'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-CMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O

> <MMDid>
3657

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.0897   -0.1586    0.0000 C   0  0
    0.5552    0.2138    0.0000 C   0  0
   -0.7414    0.2103    0.0000 C   0  0
   -0.0931   -0.9103    0.0000 O   0  0
    0.5517    0.9655    0.0000 O   0  0
    1.2069   -0.1552    0.0000 O   0  5
   -1.3862   -0.1655    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C05823
C05823
M_mercplac_c

> <Synonyms>
3-Mercaptolactate
 L-3-Mercaptolactate
 (R)-3-Mercaptolactate
3-Mercaptolactate
3-Mercaptolactate

> <Source>
KEGG_Compound
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Mercaptolactate

> <Canonical_Smiles>
OC(CS)C(=O)[O-]

> <MMDid>
3658

> <Molecular_Formula>
C3H5O3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
120.995392

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   19.7195  -16.5101    0.0000 S   0  0
   20.9351  -15.8145    0.0000 S   0  0
   18.4982  -15.8028    0.0000 O   0  0
   19.7136  -17.9068    0.0000 O   0  0
   19.3630  -15.1542    0.0000 O   0  0
   22.1506  -16.5158    0.0000 C   0  0
   23.3526  -15.8071    0.0000 C   0  0  1  0  0  0
   24.5601  -16.5062    0.0000 C   0  0
   25.7677  -15.7999    0.0000 O   0  0
   23.3470  -14.4088    0.0000 N   0  0
   24.5632  -17.9044    0.0000 O   0  0
  2  6  1  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  1  3  1  0
  8  9  1  0
  1  4  2  0
  7 10  1  6
  1  5  2  0
  8 11  2  0
M  END
> <Source_Id>
C05824
HMDB00731
DB04370

> <Synonyms>
S-Sulfo-L-cysteine
S-sulphocysteine
S-sulphocysteine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
S-Sulfo-L-cysteine

> <Canonical_Smiles>
N[C@@H](CSS(=O)(=O)O)C(=O)O

> <MMDid>
3659

> <Molecular_Formula>
C3H7NO5S2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.976566

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    5.8517  -12.2461    0.0000 C   0  0
    5.1361  -11.8355    0.0000 C   0  0
    6.5667  -11.8320    0.0000 C   0  0
    5.8483  -13.0770    0.0000 N   0  0
    4.4246  -12.2530    0.0000 C   0  0
    7.2823  -12.2427    0.0000 O   0  0
    6.5633  -11.0012    0.0000 O   0  0
    3.7130  -11.8389    0.0000 C   0  0
    2.9940  -12.2565    0.0000 C   0  0
    3.7082  -11.0151    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C05825
DB04296

> <Synonyms>
2-Amino-5-oxohexanoate
5-Oxo-L-Norleucine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Amino-5-oxohexanoate

> <Canonical_Smiles>
CC(=O)CCC(N)C(=O)O

> <MMDid>
3660

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.0759   -0.2103    0.0000 C   0  0
    0.1517    0.5034    0.0000 C   0  0
   -0.8345   -0.2138    0.0000 N   0  0
    0.2897   -0.8586    0.0000 C   0  0
   -0.4586    0.9414    0.0000 N   0  0
   -1.0690    0.5034    0.0000 C   0  0
    1.0448   -0.8586    0.0000 C   0  0
   -0.4655    1.6965    0.0000 C   0  0
    1.4207   -1.5069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  5  6  1  0
M  END
> <Source_Id>
C05827
HMDB04181

> <Synonyms>
Methylimidazole acetaldehyde
 1-Methylimidazole-4-acetaldehyde
 Methylimidazoleacetaldehyde
Methylimidazole acetaldehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methylimidazole acetaldehyde

> <Canonical_Smiles>
Cn1cnc(CC=O)c1

> <MMDid>
3661

> <Molecular_Formula>
C6H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.063663

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.2172   -0.1897    0.0000 C   0  0
    0.0103    0.5241    0.0000 C   0  0
   -0.9759   -0.1931    0.0000 N   0  0
    0.1483   -0.8379    0.0000 C   0  0
   -0.6000    0.9621    0.0000 N   0  0
   -1.2103    0.5241    0.0000 C   0  0
    0.9034   -0.8379    0.0000 C   0  0
   -0.6069    1.7172    0.0000 C   0  0
    1.2724   -0.1862    0.0000 O   0  0
    1.2793   -1.4862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  5  6  1  0
M  END
> <Source_Id>
C05828
HMDB02820
C05828
M_3mlda_c

> <Synonyms>
Methylimidazoleacetic acid
 Tele-methylimidazoleacetic acid
 1-Methyl-4-imidazoleacetic acid
 1-Methylimidazole-4-acetate
 Methylimidazoleacetate
Methylimidazoleacetic acid
Methylimidazoleacetic acid
3-Methylimidazoleacetic acid

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Methylimidazoleacetic acid

> <Canonical_Smiles>
Cn1cnc(CC(=O)O)c1

> <MMDid>
3662

> <Molecular_Formula>
C6H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.058578

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    0.0586   -0.5345    0.0000 C   0  0  2  0  0  0
    0.4310    0.1172    0.0000 C   0  0
   -0.5862   -0.9138    0.0000 N   0  0
    0.7034   -0.9069    0.0000 C   0  0
    0.0517    0.7655    0.0000 C   0  0
   -1.2310   -0.5379    0.0000 C   0  0
    1.3517   -0.5276    0.0000 O   0  0
    0.7000   -1.6586    0.0000 O   0  0
    0.4207    1.4172    0.0000 C   0  0
   -1.8793   -0.9172    0.0000 N   0  0
   -1.2379    0.2138    0.0000 O   0  0
    0.0414    2.0655    0.0000 O   0  0
    1.1724    1.4172    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C05829

> <Synonyms>
N-Carbamyl-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Carbamyl-L-glutamate

> <Canonical_Smiles>
NC(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
3663

> <Molecular_Formula>
C6H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.058973

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.4000   -0.0828    0.0000 C   0  0
   -0.3931    0.6690    0.0000 C   0  0
   -1.0483   -0.4517    0.0000 C   0  0
    0.2483   -0.4655    0.0000 N   0  0
    0.2621    1.0379    0.0000 C   0  0
   -1.0414    1.0483    0.0000 C   0  0
   -1.6965   -0.0724    0.0000 C   0  0
   -1.0552   -1.2000    0.0000 O   0  0
    0.9000   -0.0966    0.0000 C   0  0
    0.9069    0.6552    0.0000 C   0  0
    0.2552    1.7897    0.0000 O   0  0
   -1.6931    0.6759    0.0000 C   0  0
   -0.5241   -1.7276    0.0000 C   0  0
    1.5448   -0.4690    0.0000 C   0  0
    2.1931   -0.0897    0.0000 O   0  0
    1.5414   -1.2207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
  7 12  2  0
  9 10  1  0
M  END
> <Source_Id>
C05830

> <Synonyms>
8-Methoxykynurenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Methoxykynurenate

> <Canonical_Smiles>
COc1cccc2c(O)cc(nc12)C(=O)O

> <MMDid>
3664

> <Molecular_Formula>
C11H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.053159

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.1276    0.5483    0.0000 C   0  0
    0.1241   -0.2793    0.0000 C   0  0
   -0.5897    0.9655    0.0000 C   0  0
    0.8379    0.9690    0.0000 C   0  0
   -0.6000   -0.6931    0.0000 C   0  0
    0.8310   -0.6931    0.0000 N   0  0
   -1.3103    0.5552    0.0000 C   0  0
    1.5517    0.5552    0.0000 O   0  0
    0.8379    1.7931    0.0000 O   0  0
   -1.3138   -0.2724    0.0000 C   0  0
   -0.6069   -1.5207    0.0000 O   0  0
    0.1103   -1.9310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
 11 12  1  0
  7 10  2  0
M  END
> <Source_Id>
C05831

> <Synonyms>
3-Methoxyanthranilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyanthranilate

> <Canonical_Smiles>
COc1cccc(C(=O)O)c1N

> <MMDid>
3665

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -1.4379    0.1241    0.0000 C   0  0
   -1.4414   -0.6276    0.0000 C   0  0
   -0.1379    0.1172    0.0000 C   0  0
   -2.0862    0.5000    0.0000 C   0  0
   -0.7931   -1.0069    0.0000 N   0  0
   -2.0931   -1.0000    0.0000 C   0  0
   -0.1379   -0.6345    0.0000 C   0  0
    0.5103    0.4966    0.0000 C   0  0
   -2.7379    0.1310    0.0000 C   0  0
   -2.7414   -0.6207    0.0000 C   0  0
    1.1552    0.1207    0.0000 C   0  0
   -3.3862    0.5069    0.0000 O   0  0
    1.8000    0.5000    0.0000 N   0  0
    1.1517   -0.6276    0.0000 O   0  0
    2.4483    0.1276    0.0000 C   0  0
    3.0931    0.5069    0.0000 C   0  0
    3.7379    0.1310    0.0000 O   0  0
    3.0897    1.2552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C05832
HMDB04185

> <Synonyms>
5-Hydroxyindoleacetylglycine
5-Hydroxyindoleacetylglycine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxyindoleacetylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)Cc1c[nH]c2ccc(O)cc12

> <MMDid>
3666

> <Molecular_Formula>
C12H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.079708

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.3931    0.3448    0.0000 C   0  0
   -0.3966   -0.4034    0.0000 C   0  0
    0.9069    0.3414    0.0000 C   0  0
   -1.0414    0.7241    0.0000 C   0  0
    0.2517   -0.7828    0.0000 N   0  0
   -1.0483   -0.7759    0.0000 C   0  0
    0.9034   -0.4103    0.0000 C   0  0
    1.5552    0.7207    0.0000 C   0  0
    1.1000    1.0655    0.0000 O   0  0
   -1.6931    0.3552    0.0000 C   0  0
   -1.6965   -0.3966    0.0000 C   0  0
    1.5483   -0.7828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  5  7  1  0
 10 11  2  0
M  END
> <Source_Id>
C05834
HMDB04186

> <Synonyms>
3-Methyldioxyindole
3-Methyldioxyindole

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Methyldioxyindole

> <Canonical_Smiles>
CC1(O)C(=O)Nc2ccccc12

> <MMDid>
3667

> <Molecular_Formula>
C9H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.063329

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.5966    0.1448    0.0000 C   0  0
   -0.6000   -0.6069    0.0000 C   0  0
    0.0448    0.5276    0.0000 C   0  0
   -1.2448    0.5207    0.0000 C   0  0
   -1.2517   -0.9793    0.0000 C   0  0
    0.0414   -0.9793    0.0000 N   0  0
    0.6897    0.1517    0.0000 C   0  0
    0.0414    1.2759    0.0000 O   0  0
   -1.8966    0.1517    0.0000 C   0  0
   -1.9000   -0.6000    0.0000 C   0  0
    0.6862   -0.6000    0.0000 C   0  0
    1.3379    0.5310    0.0000 C   0  0
    1.3345   -0.9724    0.0000 O   0  0
    1.9828    0.1552    0.0000 O   0  0
    1.3345    1.2793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  2  0
  9 10  2  0
M  END
> <Source_Id>
C05835

> <Synonyms>
2-Formaminobenzoylacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Formaminobenzoylacetate

> <Canonical_Smiles>
OC(=O)CC(=O)c1ccccc1NC=O

> <MMDid>
3668

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   -2.0862    1.0690    0.0000 C   0  0
   -0.7862    1.0621    0.0000 C   0  0
   -2.0897    0.3172    0.0000 C   0  0
   -2.7345    1.4448    0.0000 C   0  0
   -0.1414    1.4414    0.0000 C   0  0
   -0.7897    0.3103    0.0000 C   0  0
   -1.4414   -0.0621    0.0000 N   0  0
   -2.7414   -0.0552    0.0000 C   0  0
   -3.3862    1.0759    0.0000 C   0  0
    0.5069    1.0655    0.0000 C   0  0
   -3.3897    0.3241    0.0000 C   0  0
    0.5000    0.3172    0.0000 S   0  0
    1.1517    1.4448    0.0000 N   0  0
    0.5103   -0.4931    0.0000 C   0  0  2  0  0  0
    1.7966    1.8241    0.0000 O   0  0
   -0.1414   -0.8690    0.0000 O   0  0
    1.1586   -0.8724    0.0000 C   0  0  1  0  0  0
    2.5000    1.2966    0.0000 S   0  0
   -0.1414   -1.6172    0.0000 C   0  0  1  0  0  0
    1.1552   -1.6207    0.0000 C   0  0  2  0  0  0
    1.8035   -0.5000    0.0000 O   0  0
    3.2310    0.8379    0.0000 O   0  0
    3.1069    1.9828    0.0000 O   0  0
    1.8759    0.6483    0.0000 O   0  0
    0.5069   -1.9931    0.0000 C   0  0  2  0  0  0
   -0.7897   -2.0035    0.0000 C   0  0
    1.8000   -2.0000    0.0000 O   0  0
    0.5000   -2.7448    0.0000 O   0  0
   -1.4448   -1.6345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 14 12  1  1
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 18 23  2  0
 18 24  2  0
 19 25  1  0
 19 26  1  1
 20 27  1  1
 25 28  1  6
 26 29  1  0
  6  7  1  0
  9 11  2  0
 20 25  1  0
M  END
> <Source_Id>
C05837

> <Synonyms>
Glucobrassicin
 Indolylmethyl-glucosinolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucobrassicin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)O)\Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3669

> <Molecular_Formula>
C16H20N2O9S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.061025

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   36.1900  -12.4600    0.0000 C   0  0
   36.1900  -13.8600    0.0000 C   0  0
   34.9300  -14.5600    0.0000 C   0  0
   33.7400  -13.8600    0.0000 C   0  0
   33.7400  -12.4600    0.0000 C   0  0
   34.9300  -11.7600    0.0000 C   0  0
   36.1900  -15.4000    0.0000 O   0  0
   37.3800  -11.7600    0.0000 C   0  0
   38.5700  -12.4600    0.0000 C   0  0
   38.5700  -13.8600    0.0000 C   0  0
   39.7600  -14.5600    0.0000 O   0  0
   37.5200  -14.5600    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C05838

> <Synonyms>
cis-2-Hydroxycinnamate
 2-Coumarinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-Hydroxycinnamate

> <Canonical_Smiles>
OC(=O)\C=C/c1ccccc1O

> <MMDid>
3670

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   37.7300   -9.4500    0.0000 C   0  0
   37.7300  -10.8500    0.0000 C   0  0
   36.4700  -11.5500    0.0000 C   0  0
   35.2800  -10.8500    0.0000 C   0  0
   35.2800   -9.4500    0.0000 C   0  0
   36.4700   -8.7500    0.0000 C   0  0
   37.7300  -12.3900    0.0000 O   0  0
   38.9200   -8.7500    0.0000 C   0  0
   40.1100   -9.4500    0.0000 C   0  0
   40.1100  -10.8500    0.0000 C   0  0
   41.3000  -11.5500    0.0000 O   0  0
   39.0600  -11.5500    0.0000 O   0  0
   36.5176  -13.0900    0.0000 C   0  0  2  0  0  0
   35.3221  -12.3996    0.0000 O   0  0
   34.1096  -13.0995    0.0000 C   0  0  1  0  0  0
   34.1094  -14.4995    0.0000 C   0  0  2  0  0  0
   35.3049  -15.1899    0.0000 C   0  0  1  0  0  0
   36.5174  -14.4900    0.0000 C   0  0  1  0  0  0
   35.3047  -16.5898    0.0000 O   0  0
   32.8784  -12.3885    0.0000 C   0  0
   31.6815  -13.0795    0.0000 O   0  0
   32.8866  -15.2054    0.0000 O   0  0
   37.7466  -15.2000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13  7  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 17 19  1  1
 15 20  1  1
 20 21  1  0
 16 22  1  6
 18 23  1  6
M  END
> <Source_Id>
C05839

> <Synonyms>
cis-beta-D-Glucosyl-2-hydroxycinnamate
 beta-D-Glucosyl-2-coumarinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-beta-D-Glucosyl-2-hydroxycinnamate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3671

> <Molecular_Formula>
C15H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.10017

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   -0.1690   -0.5414    0.0000 C   0  0  2  0  0  0
    0.6276   -0.3241    0.0000 N   0  3
   -0.8379   -0.0586    0.0000 O   0  0
   -0.4241   -1.3276    0.0000 C   0  0  1  0  0  0
    1.3517    0.0897    0.0000 C   0  0
   -0.0862    0.0966    0.0000 C   0  0
   -1.5035   -0.5448    0.0000 C   0  0  1  0  0  0
   -1.2483   -1.3276    0.0000 C   0  0  1  0  0  0
    0.1586   -1.9103    0.0000 O   0  0
    1.3552    0.9172    0.0000 C   0  0
   -0.0828    0.9241    0.0000 C   0  0
   -2.3138   -0.3241    0.0000 C   0  0
   -1.8414   -1.9103    0.0000 O   0  0
    0.6345    1.3345    0.0000 C   0  0
    2.0621    1.3414    0.0000 C   0  0
   -2.5241    0.4793    0.0000 O   0  0
    2.7793    0.9241    0.0000 O   0  0
    2.0586    2.1724    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
 10 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
  7  8  1  0
 11 14  1  0
M  CHG  1   2   1
M  END
> <Source_Id>
C05841
HMDB06809

> <Synonyms>
Nicotinate D-ribonucleoside
Nicotinate D-ribonucleoside

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinate D-ribonucleoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(c2)C(=O)O

> <MMDid>
3672

> <Molecular_Formula>
C11H14NO6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
256.082663

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   35.7983  -17.5675    0.0000 C   0  0
   35.8048  -18.9616    0.0000 C   0  0
   34.5848  -16.8705    0.0000 C   0  0
   37.0054  -16.8510    0.0000 C   0  0
   34.5978  -19.6652    0.0000 N   0  0
   33.3779  -17.5739    0.0000 C   0  0
   38.2187  -17.5546    0.0000 N   0  0
   36.9988  -15.4440    0.0000 O   0  0
   33.3845  -18.9745    0.0000 C   0  0
   34.5914  -21.0657    0.0000 C   0  0
   32.1645  -19.6652    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  9 11  2  0
  6  9  1  0
M  END
> <Source_Id>
C05842
HMDB04193

> <Synonyms>
N1-Methyl-2-pyridone-5-carboxamide
 N'-Methyl-2-pyridone-5-carboxamide
 1-Methyl-5-carboxylamide-2-pyridone
N1-Methyl-2-pyridone-5-carboxamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N1-Methyl-2-pyridone-5-carboxamide

> <Canonical_Smiles>
CN1C=C(C=CC1=O)C(=O)N

> <MMDid>
3673

> <Molecular_Formula>
C7H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.058578

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   35.1585  -17.5985    0.0000 C   0  0
   33.9462  -16.9021    0.0000 C   0  0
   35.1649  -18.9978    0.0000 C   0  0
   36.3642  -16.8829    0.0000 C   0  0
   32.7405  -17.6050    0.0000 C   0  0
   33.9333  -15.4965    0.0000 O   0  0
   33.9591  -19.7007    0.0000 N   0  0
   37.5765  -17.5856    0.0000 N   0  0
   36.3579  -15.4770    0.0000 O   0  0
   32.7468  -19.0041    0.0000 C   0  0
   33.9528  -21.0998    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C05843
HMDB04194

> <Synonyms>
N1-Methyl-4-pyridone-5-carboxamide
 N'-Methyl-4-pyridone-5-carboxamide
 1-Methyl-4-pyridone-3-carboximide
N1-Methyl-4-pyridone-3-carboxamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N1-Methyl-4-pyridone-5-carboxamide

> <Canonical_Smiles>
CN1C=CC(=O)C(=C1)C(=O)N

> <MMDid>
3674

> <Molecular_Formula>
C7H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.058578

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   -2.5517    0.0724    0.0000 S   0  0
   -1.9000   -0.3034    0.0000 C   0  0
   -3.2000    0.4483    0.0000 O   0  0
   -2.9276   -0.5724    0.0000 O   0  0
   -2.1793    0.7241    0.0000 O   0  0
   -1.2517    0.0690    0.0000 C   0  0
   -0.6000   -0.3069    0.0000 N   0  0
    0.0448    0.0690    0.0000 C   0  0
    0.6931   -0.3069    0.0000 C   0  0
    0.0414    0.8172    0.0000 O   0  0
    1.3379    0.0690    0.0000 C   0  0
    1.9828   -0.3069    0.0000 C   0  0  1  0  0  0
    2.6276    0.0690    0.0000 C   0  0
    1.9793   -1.0552    0.0000 N   0  0
    3.2759   -0.3069    0.0000 O   0  0
    2.6241    0.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C05844
HMDB04195

> <Synonyms>
5-L-Glutamyl-taurine
 5-Glutamyl-taurine
5-L-Glutamyl-taurine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-L-Glutamyl-taurine

> <Canonical_Smiles>
N[C@@H](CCC(=O)NCCS(=O)(=O)O)C(=O)O

> <MMDid>
3675

> <Molecular_Formula>
C7H14N2O6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.057259

$$$$

  SciTegic01210910582D

 69 69  0  0  1  0            999 V2000
   24.9625   -7.3916    0.0000 C   0  0
   25.6770   -6.9791    0.0000 C   0  0
   24.2481   -6.9791    0.0000 C   0  0
   26.3915   -7.3916    0.0000 C   0  0
   27.1059   -6.9791    0.0000 C   0  0
   26.3915   -8.2166    0.0000 C   0  0
    3.5332   -7.4204    0.0000 C   0  0
    4.2476   -7.0078    0.0000 C   0  0
    4.9621   -7.4204    0.0000 C   0  0
    2.8187   -7.0078    0.0000 C   0  0
    2.0876   -7.4454    0.0000 O   0  0
    4.2476   -6.1829    0.0000 C   0  0
   15.6748   -6.9988    0.0000 C   0  0
   16.3892   -7.4114    0.0000 C   0  0
   17.1037   -6.9988    0.0000 C   0  0
   17.1037   -6.1738    0.0000 C   0  0
   17.8146   -7.4072    0.0000 C   0  0
   11.3924   -7.0078    0.0000 C   0  0
   12.1068   -7.4204    0.0000 C   0  0
   12.8213   -7.0078    0.0000 C   0  0
   12.8213   -6.1829    0.0000 C   0  0
   13.5323   -7.4162    0.0000 C   0  0
    5.6766   -7.0078    0.0000 C   0  0
    6.3911   -7.4204    0.0000 C   0  0
    6.3911   -8.2454    0.0000 C   0  0
    7.1055   -7.0078    0.0000 C   0  0
    7.8200   -7.4204    0.0000 C   0  0
    8.5345   -7.0078    0.0000 C   0  0
    8.5345   -6.1829    0.0000 C   0  0
    9.2489   -7.4204    0.0000 C   0  0
    9.9634   -7.0078    0.0000 C   0  0
   10.6779   -7.4204    0.0000 C   0  0
   10.6779   -8.2454    0.0000 C   0  0
   14.2458   -7.0020    0.0000 C   0  0
   14.9612   -7.4130    0.0000 C   0  0
   14.9631   -8.2380    0.0000 C   0  0
   18.5282   -6.9930    0.0000 C   0  0
   19.2436   -7.4040    0.0000 C   0  0
   19.9571   -6.9898    0.0000 C   0  0
   19.2455   -8.2289    0.0000 C   0  0
   20.6726   -7.4007    0.0000 C   0  0
   21.3861   -6.9865    0.0000 C   0  0
   22.1056   -7.3975    0.0000 C   0  0
   21.3842   -6.1616    0.0000 C   0  0
   22.8150   -6.9833    0.0000 C   0  0
   23.5305   -7.3942    0.0000 C   0  0
   23.5323   -8.2192    0.0000 C   0  0
   -2.1549   -8.6231    0.0000 C   0  0  1  0  0  0
   -2.1549   -7.8356    0.0000 C   0  0  2  0  0  0
   -2.8904   -9.0148    0.0000 C   0  0  2  0  0  0
   -1.4235   -9.0148    0.0000 N   0  0
   -2.8904   -7.4364    0.0000 O   0  0
   -1.4235   -7.4330    0.0000 O   0  0
   -3.6320   -8.6231    0.0000 C   0  0  2  0  0  0
   -2.9008   -9.8024    0.0000 O   0  0
   -1.4269   -9.8024    0.0000 C   0  0
   -3.6320   -7.8356    0.0000 C   0  0  1  0  0  0
   -0.5701   -7.4330    0.0000 P   0  0
   -4.3616   -9.0113    0.0000 O   0  0
   -0.6991  -10.2015    0.0000 C   0  0
   -2.1694  -10.1981    0.0000 O   0  0
   -4.3616   -7.4364    0.0000 C   0  0
    0.2758   -7.4330    0.0000 O   0  0
   -0.5735   -6.6419    0.0000 O   0  0
   -0.5735   -8.2204    0.0000 O   0  0
   -4.3666   -6.6454    0.0000 O   0  0
    1.1334   -7.4330    0.0000 P   0  0
    1.1341   -6.6419    0.0000 O   0  0
    1.1341   -8.2204    0.0000 O   0  0
  4  5  1  0
  1  3  1  0
  4  6  1  0
  1  2  1  0
  2  4  2  0
 15 16  1  0
 39 41  1  0
 24 25  1  0
 41 42  2  0
 15 17  1  0
 42 43  1  0
 24 26  1  0
 42 44  1  0
  8  9  1  0
 43 45  1  0
 26 27  1  0
 45 46  2  0
  8 12  1  0
 46  3  1  0
 27 28  2  0
 46 47  1  0
  7  8  2  0
 28 29  1  0
 18 19  1  0
 28 30  1  0
  7 10  1  0
 30 31  1  0
 19 20  2  0
 31 32  2  0
 13 14  1  0
 32 33  1  0
 32 18  1  0
 20 21  1  0
 22 34  1  0
 20 22  1  0
 34 35  2  0
 35 36  1  0
 35 13  1  0
 14 15  2  0
 17 37  1  0
  9 23  1  0
 37 38  2  0
 10 11  1  0
 38 39  1  0
 23 24  2  0
 38 40  1  0
 58 64  1  0
 58 65  2  0
 62 66  1  0
 63 67  1  0
 67 11  1  0
 67 68  1  0
 67 69  2  0
 54 57  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  0
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 50 54  1  0
 50 55  1  1
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 52 57  1  0
 53 58  1  0
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 56 60  1  0
 56 61  2  0
 57 62  1  1
 58 63  1  0
M  END
> <Source_Id>
C05845

> <Synonyms>
N-Acetyl-D-galactosaminyldiphosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-galactosaminyldiphosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\C\C(=C\C\C(=C\C\C(=C\C\C(=C\C\C(=C\C\C(=C\C\C(=C\C\C(=C\C\C(=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
3676

> <Molecular_Formula>
C54H87NO12P2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.570353

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -1.4897   -0.1379    0.0000 C   0  0
   -1.4897    0.6862    0.0000 C   0  0
   -2.2000   -0.5517    0.0000 C   0  0
   -0.7276   -0.5724    0.0000 C   0  0
   -2.2000    1.1000    0.0000 C   0  0
   -2.9172   -0.1379    0.0000 C   0  0
   -2.2000   -1.3759    0.0000 O   0  0
    0.0310   -0.1310    0.0000 C   0  0
   -2.9172    0.6862    0.0000 C   0  0
   -2.1966    1.9276    0.0000 C   0  0
    0.7897   -0.5655    0.0000 C   0  0
   -1.4828    2.3379    0.0000 O   0  0
   -2.9103    2.3414    0.0000 O   0  0
    1.5483   -0.1207    0.0000 C   0  0
    0.7966   -1.4414    0.0000 C   0  0
    2.3724   -0.5552    0.0000 C   0  0
    3.1276   -0.1138    0.0000 C   0  0
    3.8897   -0.5483    0.0000 C   0  0
    4.6483   -0.1069    0.0000 C   0  0
    3.8931   -1.4241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
  6  9  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5   4   8  11  14  15
M  SBL   1  2   3  15
M  SDI   1  4   -1.1207   -0.7483   -1.1207    0.0724
M  SDI   1  4    1.9310    0.0931    1.9310   -0.7276
M  END
> <Source_Id>
C05848

> <Synonyms>
4-Hydroxy-3-polyprenylbenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-3-polyprenylbenzoate

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1cc(ccc1O)C(=O)O)\C)C

> <MMDid>
3677

> <Molecular_Formula>
C17H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.156895

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   -2.7379   -0.0586    0.0000 C   0  0
   -2.7448   -0.7655    0.0000 C   0  0
   -2.1241   -0.4138    0.0000 O   0  0
   -3.3483    0.3034    0.0000 C   0  0
   -2.1241    0.3069    0.0000 C   0  0
   -3.3586   -1.1138    0.0000 C   0  0
   -2.1310   -1.1241    0.0000 C   0  0
   -3.9655   -0.0483    0.0000 C   0  0
   -3.3552    1.0172    0.0000 O   0  0
   -1.5138   -0.0517    0.0000 C   0  0
   -3.9724   -0.7552    0.0000 C   0  0
   -3.3655   -1.8276    0.0000 O   0  0
   -4.5793    0.3138    0.0000 C   0  0
   -0.8966    0.3103    0.0000 C   0  0
   -4.5862   -1.1103    0.0000 C   0  0
   -5.2000   -0.0414    0.0000 C   0  0
   -0.2862   -0.0483    0.0000 C   0  0
   -0.9000    1.0207    0.0000 C   0  0
   -5.2035   -0.7517    0.0000 C   0  0
    0.3276    0.3138    0.0000 C   0  0
    0.9414   -0.0448    0.0000 C   0  0
    1.5552    0.3172    0.0000 C   0  0
    2.1655   -0.0414    0.0000 C   0  0
    1.5483    1.0276    0.0000 C   0  0
    2.7793    0.3207    0.0000 C   0  0
    3.3931   -0.0345    0.0000 C   0  0
    4.0034    0.3241    0.0000 C   0  0
    4.6207   -0.0310    0.0000 C   0  0
    4.0000    1.0345    0.0000 C   0  0
    5.2310    0.3276    0.0000 C   0  0
    5.8448   -0.0276    0.0000 C   0  0
    6.4586    0.3310    0.0000 C   0  0
    7.0724   -0.0241    0.0000 C   0  0
    6.4552    1.0448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  8 13  2  0
 10 14  2  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  2  3  1  0
  8 11  1  0
 16 19  2  0
M  END
> <Source_Id>
C05849
HMDB02972

> <Synonyms>
Vitamin K1 epoxide
 (2,3-Epoxyphytyl)menaquinone
 2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone
 2,3-Epoxyphylloquinone
 1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)- naphth[2,3-b]oxirene-2,7-dione
 Phylloquinone oxide
 Phylloquinone epoxide
 Phylloquinone-2,3-epoxide
 Vitamin K1 2,3-epoxide
 Vitamin K1 oxide
Vitamin K1 2,3-epoxide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Vitamin K1 epoxide

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\CC12OC1(C)C(=O)c3ccccc3C2=O)\C

> <MMDid>
3678

> <Molecular_Formula>
C31H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.344695

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   23.7472  -19.8162    0.0000 C   0  0
   23.7589  -18.4153    0.0000 C   0  0
   24.9497  -20.5283    0.0000 O   0  0
   22.5332  -20.5167    0.0000 C   0  0
   24.9731  -17.7323    0.0000 C   0  0
   22.5449  -17.7091    0.0000 C   0  0
   26.1637  -19.8396    0.0000 C   0  0
   21.3133  -19.8045    0.0000 C   0  0
   26.1813  -18.4444    0.0000 C   0  0
   21.2609  -18.4036    0.0000 C   0  0
   27.3720  -20.5400    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C05851
HMDB01218
M_coumarin_c
D07751
DB04665

> <Synonyms>
Coumarin
 Coumarine
 Cumarin
 2H-1-Benzopyran-2-one
 1,2-Benzopyrone
 2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone
 5,6-Benzo-2-pyrone
 Benzo-alpha-pyrone
 cis-o-Coumarinic acid lactone
 Coumarinic anhydride
 o-Hydroxycinnamic acid lactone
 Rattex
 Tonka bean camphor
Coumarin
coumarin
Coumarin (DCF)
 Venalot mono (TN)
2H-1-BENZOPYRAN-2-ONE

> <Source>
KEGG_Compound
HMDB
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Coumarin

> <Canonical_Smiles>
O=C1Oc2ccccc2C=C1

> <MMDid>
3679

> <Molecular_Formula>
C9H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.03678

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1931   -0.3448    0.0000 C   0  0
   -0.1862    0.4862    0.0000 C   0  0
   -0.9172   -0.7517    0.0000 C   0  0
    0.5172   -0.7586    0.0000 C   0  0
   -0.9034    0.9069    0.0000 C   0  0
    0.5241    0.9069    0.0000 O   0  0
   -1.6276   -0.3345    0.0000 C   0  0
    1.2345   -0.3414    0.0000 C   0  0
   -1.6207    0.4966    0.0000 C   0  0
    1.9448   -0.7586    0.0000 O   0  0
    1.2276    0.4897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  7  9  2  0
M  END
> <Source_Id>
C05852
HMDB00669

> <Synonyms>
2-Hydroxyphenylacetate
Ortho-Hydroxyphenylacetic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccccc1O

> <MMDid>
3680

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   32.1838  -15.4378    0.0000 C   0  0
   32.1838  -16.8410    0.0000 C   0  0
   33.3990  -17.5426    0.0000 C   0  0
   34.6142  -16.8410    0.0000 C   0  0
   34.6142  -15.4378    0.0000 C   0  0
   33.3990  -14.7362    0.0000 C   0  0
   30.9687  -14.7362    0.0000 C   0  0
   29.7705  -15.4282    0.0000 C   0  0
   28.5804  -14.7411    0.0000 C   0  0
   35.8481  -17.5536    0.0000 O   0  0
   37.0633  -18.2552    0.0000 C   0  0  2  0  0  0
   37.0636  -19.6469    0.0000 O   0  0
   38.2789  -20.3483    0.0000 C   0  0  1  0  0  0
   39.4940  -19.6465    0.0000 C   0  0  2  0  0  0
   39.4937  -18.2548    0.0000 C   0  0  1  0  0  0
   38.2783  -17.5534    0.0000 C   0  0  1  0  0  0
   38.2791  -21.7521    0.0000 C   0  0
   39.5008  -22.4572    0.0000 O   0  0
   40.6993  -20.3423    0.0000 O   0  0
   40.7032  -17.5561    0.0000 O   0  0
   38.2780  -16.1394    0.0000 O   0  0
   28.5804  -13.3411    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 13 17  1  1
 17 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  6
  9 22  1  0
M  END
> <Source_Id>
C05855

> <Synonyms>
4-Hydroxycinnamyl alcohol 4-D-glucoside
 p-Coumaryl alcohol 4-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxycinnamyl alcohol 4-D-glucoside

> <Canonical_Smiles>
OC\C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1

> <MMDid>
3681

> <Molecular_Formula>
C15H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.120905

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.6034    0.5345    0.0000 N   0  3
    1.0241   -0.1621    0.0000 C   0  0
   -0.0862    0.9310    0.0000 C   0  0
    1.0241    1.2241    0.0000 C   0  0
    1.8276   -0.1621    0.0000 C   0  0
    0.6207   -0.8483    0.0000 C   0  0
   -0.7690    0.5241    0.0000 C   0  0
    1.8276    1.2241    0.0000 S   0  0
    2.2207   -0.8483    0.0000 C   0  0
   -1.4586    0.9276    0.0000 C   0  0
   -0.7724   -0.2724    0.0000 C   0  0
    1.8138   -1.5345    0.0000 C   0  0
   -2.1517    0.5379    0.0000 N   0  0
   -1.4621    1.7310    0.0000 N   0  0
   -1.4655   -0.6655    0.0000 N   0  0
    2.2103   -2.2207    0.0000 O   0  0
   -2.1552   -0.2621    0.0000 C   0  0
   -2.8517   -0.6586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  2  0
 17 18  1  0
  5  8  1  0
 15 17  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C05856
THIAMINE-ALDEHYDE

> <Synonyms>
Thiamine aldehyde
thiamine-aldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Thiamine aldehyde

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CC=O)c2C)c(N)n1

> <MMDid>
3682

> <Molecular_Formula>
C12H15N4OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
263.097206

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
    7.9480  -12.3306    0.0000 O   0  0
    8.7645  -12.3306    0.0000 P   0  0
    9.5852  -12.3306    0.0000 O   0  0
    8.7618  -13.1471    0.0000 O   0  0
    8.7679  -11.5140    0.0000 O   0  0
   10.4016  -12.3306    0.0000 P   0  0
   10.3948  -13.1471    0.0000 O   0  0
   11.2182  -12.3306    0.0000 O   0  0
   10.3948  -11.5140    0.0000 O   0  0
    7.1247  -12.3254    0.0000 C   0  0
    6.3750  -11.8292    0.0000 C   0  0
    5.5574  -11.8331    0.0000 C   0  0
    4.8547  -12.2469    0.0000 C   0  0
    4.0451  -11.8331    0.0000 C   0  0
    3.3423  -12.2469    0.0000 C   0  0
    2.5328  -11.8331    0.0000 C   0  0
    1.8266  -12.2400    0.0000 C   0  0
    2.5121  -11.0199    0.0000 C   0  0
    1.0549  -11.8296    0.0000 C   0  0
    0.2935  -12.2331    0.0000 C   0  0
   -0.4161  -11.8262    0.0000 C   0  0
   -0.4195  -11.0130    0.0000 C   0  0
   -1.1138  -12.2365    0.0000 C   0  0
    5.5565  -11.0122    0.0000 C   0  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  1 10  1  0
  1  2  1  0
 10 11  1  0
  2  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
  2  4  1  0
 12 24  1  0
 12 11  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  14  15  16  17  18
M  SBL   1  2  11  16
M  SDI   1  4    4.4000  -11.6200    4.4000  -12.4000
M  SDI   1  4    1.4200  -12.4000    1.4200  -11.6200
M  END
> <Source_Id>
C05859

> <Synonyms>
Dehydrodolichol diphosphate
 Dehydrodolichyl diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrodolichol diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C/COP(=O)(O)OP(=O)(O)O)\C)\C)C

> <MMDid>
3683

> <Molecular_Formula>
C15H28O7P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.131029

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   -2.2069   -0.3414    0.0000 C   0  0  2  0  0  0
   -2.2069   -0.8276    0.0000 C   0  0  1  0  0  0
   -1.7931   -0.0966    0.0000 O   0  0
   -2.6310   -0.0966    0.0000 O   0  0
   -2.6310   -1.0690    0.0000 C   0  0  2  0  0  0
   -1.7931   -1.0690    0.0000 N   0  0
   -1.3690    0.1448    0.0000 C   0  0  2  0  0  0
   -3.0517   -0.3414    0.0000 C   0  0  1  0  0  0
   -3.0517   -0.8276    0.0000 C   0  0  1  0  0  0
   -2.5931   -1.6172    0.0000 O   0  0
   -1.7931   -1.5586    0.0000 C   0  0
   -1.3690    0.6345    0.0000 C   0  0  2  0  0  0
   -0.9483   -0.0966    0.0000 C   0  0  1  0  0  0
   -3.4172   -0.1103    0.0000 C   0  0
   -3.4724   -1.0690    0.0000 O   0  0
   -2.1897   -2.1345    0.0000 C   0  0
   -1.3759   -1.8035    0.0000 O   0  0
   -0.9483    0.8793    0.0000 O   0  0
   -1.7931    0.8793    0.0000 C   0  0
   -0.5241    0.1448    0.0000 C   0  0  2  0  0  0
   -0.9414   -0.6414    0.0000 O   0  0
   -3.4414    0.3793    0.0000 O   0  0
   -3.8966   -1.3103    0.0000 C   0  0  2  0  0  0
   -0.5241    0.6345    0.0000 C   0  0  2  0  0  0
   -1.7931    1.3621    0.0000 O   0  0
   -0.1069   -0.0966    0.0000 N   0  0
   -4.3172   -1.0655    0.0000 O   0  0
   -3.8966   -1.7966    0.0000 C   0  0  2  0  0  0
   -0.1069    0.8793    0.0000 O   0  0
   -0.1103   -0.5862    0.0000 C   0  0
   -4.7414   -1.3103    0.0000 C   0  0  1  0  0  0
   -4.3172   -2.0379    0.0000 C   0  0  2  0  0  0
   -3.4138   -2.0310    0.0000 O   0  0
    0.3759    0.8793    0.0000 P   0  0
   -0.6207   -1.2414    0.0000 C   0  0
    0.3069   -0.8276    0.0000 O   0  0
   -4.7414   -1.7966    0.0000 C   0  0  2  0  0  0
   -5.1483   -1.0586    0.0000 C   0  0
   -4.3069   -2.6552    0.0000 O   0  0
    0.8655    0.8793    0.0000 O   0  0
    0.3793    1.3655    0.0000 O   0  0
    0.3793    0.3931    0.0000 O   0  0
   -5.1621   -2.0345    0.0000 O   0  0
   -5.1655   -0.5793    0.0000 O   0  0
    1.3690    0.8897    0.0000 P   0  0
    1.8586    0.8897    0.0000 O   0  0
    1.3724    1.3759    0.0000 O   0  0
    1.3724    0.4000    0.0000 O   0  0
    2.2793    1.1310    0.0000 C   0  0
    2.7000    0.8897    0.0000 C   0  0
    3.1172    1.1345    0.0000 C   0  0
    3.5414    0.8931    0.0000 C   0  0
    3.1207    1.6207    0.0000 C   0  0
    4.0448    1.1379    0.0000 C   0  0
    4.4655    0.8931    0.0000 C   0  0
    4.8862    1.1379    0.0000 C   0  0
    5.3103    0.8931    0.0000 C   0  0
    4.8897    1.6241    0.0000 C   0  0
    5.8414    1.1379    0.0000 C   0  0
    6.2655    0.8931    0.0000 C   0  0
    6.6862    1.1379    0.0000 C   0  0
    7.1103    0.8931    0.0000 C   0  0
    6.6897    1.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 23 15  1  1
 18 24  1  0
 19 25  1  0
 20 26  1  6
 23 27  1  0
 23 28  1  0
 24 29  1  1
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 34 41  1  0
 34 42  2  0
 37 43  1  6
 38 44  1  0
 40 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
  8  9  1  0
 20 24  1  0
 32 37  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  54  55  56  57  58
M  SBL   1  2  53  58
M  SDI   1  4    3.7690    0.7483    3.7690    1.2897
M  SDI   1  4    5.5517    1.2897    5.5517    0.7483
M  END
> <Source_Id>
C05860

> <Synonyms>
beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol
 beta-1,4-D-Mannosylchitobiosyldiphosphodolichol
 Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3684

> <Molecular_Formula>
C37H66N2O22P2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.358252

$$$$

  SciTegic01210910582D

 74 77  0  0  1  0            999 V2000
   -3.5250  -14.3958    0.0000 C   0  0  2  0  0  0
   -3.5250  -15.2208    0.0000 C   0  0  2  0  0  0
   -2.8088  -15.6333    0.0000 C   0  0  1  0  0  0
   -2.0968  -15.2208    0.0000 C   0  0  1  0  0  0
   -2.0968  -14.3958    0.0000 C   0  0  2  0  0  0
   -2.8088  -13.9833    0.0000 O   0  0
   -4.2393  -15.6337    0.0000 O   0  0
   -1.3820  -13.9839    0.0000 O   0  0
   -4.2393  -13.9830    0.0000 C   0  0
   -2.8078  -16.4583    0.0000 O   0  0
   -1.3820  -15.6328    0.0000 O   0  0
   -4.9539  -14.3951    0.0000 O   0  0
    2.1832  -10.1111    0.0000 C   0  0  2  0  0  0
    2.1832  -10.9262    0.0000 C   0  0  1  0  0  0
    2.8897   -9.6980    0.0000 O   0  0
    1.4850   -9.7056    0.0000 O   0  0
    1.4850  -11.3240    0.0000 C   0  0  2  0  0  0
    2.8897  -11.3240    0.0000 N   0  0
    3.5954   -9.3001    0.0000 C   0  0  2  0  0  0
    0.7786  -10.1111    0.0000 C   0  0  1  0  0  0
    0.7786  -10.9262    0.0000 C   0  0  1  0  0  0
    1.4775  -12.1467    0.0000 O   0  0
    2.8820  -12.1467    0.0000 C   0  0
    3.5954   -8.4775    0.0000 C   0  0  2  0  0  0
    4.3018   -9.7056    0.0000 C   0  0  1  0  0  0
   -0.0212   -9.7768    0.0000 C   0  0
    0.0728  -11.3240    0.0000 O   0  0
    2.0711  -12.8074    0.0000 C   0  0
    3.5844  -12.5522    0.0000 O   0  0
    4.3018   -8.0720    0.0000 O   0  0
    2.8897   -8.0720    0.0000 C   0  0
    5.0042   -9.3001    0.0000 C   0  0  2  0  0  0
    4.2943  -10.5165    0.0000 O   0  0
   -0.0212   -8.9583    0.0000 O   0  0
   -0.6371  -11.7260    0.0000 C   0  0  2  0  0  0
    5.0042   -8.4775    0.0000 C   0  0  2  0  0  0
    2.8820   -7.2569    0.0000 O   0  0
    5.7065   -9.7056    0.0000 N   0  0
   -1.3393  -11.3164    0.0000 O   0  0
   -0.6336  -12.5445    0.0000 C   0  0  2  0  0  0
    5.7065   -8.0720    0.0000 O   0  0
    5.6988  -10.5165    0.0000 C   0  0
   -2.0417  -11.7260    0.0000 C   0  0  2  0  0  0
   -1.3393  -12.9542    0.0000 C   0  0  2  0  0  0
    0.1594  -12.9431    0.0000 O   0  0
    6.4911   -8.0305    0.0000 P   0  0
    4.9668  -11.2680    0.0000 C   0  0
    6.4012  -10.9262    0.0000 O   0  0
   -2.7516  -11.3164    0.0000 C   0  0
   -2.0417  -12.5445    0.0000 C   0  0  2  0  0  0
    7.3324   -8.0720    0.0000 O   0  0
    6.4503   -7.2154    0.0000 O   0  0
    6.5216   -8.8829    0.0000 O   0  0
   -2.7516  -12.9508    0.0000 O   0  0
    8.1815   -8.0568    0.0000 P   0  0
    8.9889   -8.0568    0.0000 O   0  0
    8.1891   -7.2458    0.0000 O   0  0
    8.1891   -8.8719    0.0000 O   0  0
    9.6947   -7.6513    0.0000 C   0  0
   10.4012   -8.0491    0.0000 C   0  0
   11.0992   -7.6436    0.0000 C   0  0
   11.8057   -8.0491    0.0000 C   0  0
   11.0992   -6.8286    0.0000 C   0  0
   12.6540   -7.6436    0.0000 C   0  0
   13.3605   -8.0491    0.0000 C   0  0
   14.0628   -7.6436    0.0000 C   0  0
   14.7727   -8.0491    0.0000 C   0  0
   14.0663   -6.8251    0.0000 C   0  0
   15.6667   -7.6436    0.0000 C   0  0
   16.3648   -8.0491    0.0000 C   0  0
   17.0712   -7.6436    0.0000 C   0  0
   17.7770   -8.0491    0.0000 C   0  0
   17.0823   -6.8251    0.0000 C   0  0
   -3.4659  -11.7291    0.0000 O   0  0
  4 11  1  1
  5  6  1  0
  9 12  1  0
  6  1  1  0
  2  7  1  6
  1  2  1  0
  5  8  1  6
  2  3  1  0
  1  9  1  1
  3  4  1  0
  3 10  1  1
 13 14  1  0
 13 15  1  1
 13 16  1  0
 14 17  1  0
 14 18  1  6
 19 15  1  6
 16 20  1  0
 17 21  1  0
 17 22  1  1
 18 23  1  0
 19 24  1  0
 19 25  1  0
 20 26  1  1
 21 27  1  6
 23 28  1  0
 23 29  2  0
 24 30  1  0
 24 31  1  1
 25 32  1  0
 25 33  1  1
 26 34  1  0
 35 27  1  1
 30 36  1  0
 31 37  1  0
 32 38  1  6
 35 39  1  0
 35 40  1  0
 36 41  1  1
 38 42  1  0
 39 43  1  0
 40 44  1  0
 40 45  1  1
 41 46  1  0
 42 47  1  0
 42 48  2  0
 43 49  1  1
 43 50  1  0
 44  8  1  1
 46 51  1  0
 46 52  1  0
 46 53  2  0
 50 54  1  6
 51 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  2  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 71 73  1  0
 20 21  1  0
 32 36  1  0
 44 50  1  0
  4  5  1  0
 49 74  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  64  65  66  67  68
M  SBL   1  2  63  68
M  SDI   1  4   12.1700   -8.2900   12.1700   -7.3500
M  SDI   1  4   15.1500   -7.3500   15.1500   -8.2900
M  END
> <Source_Id>
C05861

> <Synonyms>
alpha-D-Mannosyl-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol
 alpha-1,3-D-Mannosyl-beta-1,4-D- mannosylchitobiosyldiphosphodolichol
 Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Mannosyl-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)
C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3685

> <Molecular_Formula>
C43H76N2O27P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1114.411077

$$$$

  SciTegic01210910582D

107113  0  0  1  0            999 V2000
   -2.6172   -1.7621    0.0000 C   0  0  1  0  0  0
   -2.6138   -1.3345    0.0000 C   0  0  2  0  0  0
   -2.2517   -1.9862    0.0000 O   0  0
   -2.9931   -1.9690    0.0000 C   0  0  2  0  0  0
   -2.2379   -1.1276    0.0000 O   0  0
   -2.9793   -1.1172    0.0000 O   0  0
   -2.2483   -2.4103    0.0000 C   0  0  1  0  0  0
   -3.3586   -1.7517    0.0000 C   0  0  1  0  0  0
   -2.9759   -2.4759    0.0000 O   0  0
   -2.2276   -0.7000    0.0000 C   0  0  2  0  0  0
   -3.3517   -1.3241    0.0000 C   0  0  1  0  0  0
   -1.8759   -2.6207    0.0000 C   0  0  1  0  0  0
   -2.6172   -2.6276    0.0000 O   0  0
   -3.7310   -1.9552    0.0000 O   0  0
   -1.8552   -0.4931    0.0000 C   0  0  1  0  0  0
   -2.5966   -0.4828    0.0000 C   0  0  1  0  0  0
   -3.7586   -1.1207    0.0000 C   0  0
   -1.4103   -2.3345    0.0000 O   0  0
   -1.8690   -3.0483    0.0000 C   0  0  2  0  0  0
   -2.6138   -3.0586    0.0000 C   0  0  1  0  0  0
   -1.8483   -0.0655    0.0000 C   0  0  2  0  0  0
   -1.5035   -0.7655    0.0000 O   0  0
   -2.5897   -0.0552    0.0000 C   0  0  2  0  0  0
   -2.9690   -0.6897    0.0000 O   0  0
   -3.7828   -0.6690    0.0000 O   0  0
   -0.9517   -2.5966    0.0000 C   0  0  2  0  0  0
   -2.2379   -3.2655    0.0000 C   0  0  1  0  0  0
   -1.5000   -3.2586    0.0000 O   0  0
   -2.9793   -3.2759    0.0000 C   0  0
   -1.4724    0.1414    0.0000 O   0  0
   -2.2172    0.1517    0.0000 O   0  0
   -2.9586    0.1621    0.0000 C   0  0
   -0.9483   -3.0241    0.0000 O   0  0
   -0.5828   -2.3793    0.0000 C   0  0  2  0  0  0
   -2.2379   -3.6931    0.0000 O   0  0
   -3.3552   -3.0690    0.0000 O   0  0
   -1.1000    0.3483    0.0000 C   0  0  2  0  0  0
   -2.9517    0.5931    0.0000 O   0  0
   -0.5793   -3.2345    0.0000 C   0  0  1  0  0  0
   -0.2103   -2.5931    0.0000 C   0  0  2  0  0  0
   -0.5759   -1.8793    0.0000 O   0  0
   -1.0966    0.7379    0.0000 C   0  0  2  0  0  0
   -0.7345    0.1276    0.0000 C   0  0  1  0  0  0
   -3.3207    0.8103    0.0000 C   0  0  2  0  0  0
   -0.2103   -3.0207    0.0000 C   0  0  2  0  0  0
   -0.5793   -3.6655    0.0000 C   0  0
    0.1621   -2.3793    0.0000 O   0  0
   -0.7207    0.9828    0.0000 O   0  0
   -1.5035    1.0000    0.0000 C   0  0
   -0.3586    0.3345    0.0000 C   0  0  2  0  0  0
   -0.7414   -0.3379    0.0000 O   0  0
   -3.3172    1.2379    0.0000 O   0  0
   -3.6931    0.5966    0.0000 C   0  0  2  0  0  0
    0.1379   -3.2621    0.0000 O   0  0
   -0.9483   -3.8793    0.0000 O   0  0
   -0.3552    0.7621    0.0000 C   0  0  2  0  0  0
   -1.4793    1.5448    0.0000 O   0  0
    0.0034    0.1172    0.0000 N   0  0
   -3.6862    1.4552    0.0000 C   0  0  1  0  0  0
   -4.0621    0.8138    0.0000 C   0  0  2  0  0  0
   -3.6897    0.0690    0.0000 O   0  0
    0.0172    0.9724    0.0000 O   0  0
   -0.0069   -0.3103    0.0000 C   0  0
   -4.0586    1.2414    0.0000 C   0  0  2  0  0  0
   -3.6862    1.8828    0.0000 C   0  0
   -4.4345    0.6034    0.0000 O   0  0
    0.3897    1.1793    0.0000 C   0  0  2  0  0  0
   -0.4310   -0.6931    0.0000 C   0  0
    0.3586   -0.5310    0.0000 O   0  0
   -4.4241    1.4586    0.0000 O   0  0
   -3.3345    2.1172    0.0000 O   0  0
    0.3966    1.6069    0.0000 C   0  0  2  0  0  0
    0.7586    0.9586    0.0000 C   0  0  1  0  0  0
    0.7690    1.8138    0.0000 O   0  0
    0.0276    1.8276    0.0000 C   0  0
    1.1276    1.1690    0.0000 C   0  0  2  0  0  0
    0.7552    0.5448    0.0000 O   0  0
    1.1379    1.5966    0.0000 C   0  0  2  0  0  0
    0.0586    2.2103    0.0000 O   0  0
    1.4931    0.9517    0.0000 N   0  0
    1.5069    1.8069    0.0000 O   0  0
    1.4862    0.5207    0.0000 C   0  0
    1.9655    1.8000    0.0000 P   0  0
    1.1103    0.1655    0.0000 C   0  0
    1.8483    0.3000    0.0000 O   0  0
    2.3621    1.7931    0.0000 O   0  0
    1.9448    2.2276    0.0000 O   0  0
    1.9655    1.3483    0.0000 O   0  0
    2.8172    1.8069    0.0000 P   0  0
    3.2345    1.7862    0.0000 O   0  0
    2.8138    2.2207    0.0000 O   0  0
    2.8000    1.3655    0.0000 O   0  0
    3.6034    1.9966    0.0000 C   0  0
    3.9724    1.7793    0.0000 C   0  0
    4.3414    1.9862    0.0000 C   0  0
    4.7103    1.7724    0.0000 C   0  0
    4.3517    2.4138    0.0000 C   0  0
    5.1517    1.9793    0.0000 C   0  0
    5.5207    1.7586    0.0000 C   0  0
    5.8965    1.9690    0.0000 C   0  0
    6.2621    1.7483    0.0000 C   0  0
    5.9035    2.3966    0.0000 C   0  0
    6.7310    1.9552    0.0000 C   0  0
    7.0965    1.7379    0.0000 C   0  0
    7.4724    1.9448    0.0000 C   0  0
    7.8414    1.7276    0.0000 C   0  0
    7.4828    2.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
 10  5  1  1
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  1
 12 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  1  1
 16 23  1  0
 16 24  1  6
 17 25  1  0
 26 18  1  1
 19 27  1  0
 19 28  1  1
 20 29  1  1
 21 30  1  1
 21 31  1  0
 23 32  1  1
 26 33  1  0
 26 34  1  0
 27 35  1  6
 29 36  1  0
 37 30  1  6
 32 38  1  0
 33 39  1  0
 34 40  1  0
 34 41  1  1
 37 42  1  0
 37 43  1  0
 44 38  1  1
 39 45  1  0
 39 46  1  1
 40 47  1  1
 42 48  1  0
 42 49  1  1
 43 50  1  0
 43 51  1  1
 44 52  1  0
 44 53  1  0
 45 54  1  6
 46 55  1  0
 48 56  1  0
 49 57  1  0
 50 58  1  6
 52 59  1  0
 53 60  1  0
 53 61  1  1
 56 62  1  1
 58 63  1  0
 59 64  1  0
 59 65  1  1
 60 66  1  1
 67 62  1  6
 63 68  1  0
 63 69  2  0
 64 70  1  6
 65 71  1  0
 67 72  1  0
 67 73  1  0
 72 74  1  0
 72 75  1  1
 73 76  1  0
 73 77  1  1
 74 78  1  0
 75 79  1  0
 76 80  1  6
 78 81  1  1
 80 82  1  0
 81 83  1  0
 82 84  1  0
 82 85  2  0
 83 86  1  0
 83 87  1  0
 83 88  2  0
 86 89  1  0
 89 90  1  0
 89 91  1  0
 89 92  2  0
 90 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 95 97  1  0
 96 98  1  0
 98 99  1  0
 99100  2  0
100101  1  0
100102  1  0
101103  1  0
103104  1  0
104105  2  0
105106  1  0
105107  1  0
  8 11  1  0
 20 27  1  0
 23 31  1  0
 40 45  1  0
 50 56  1  0
 60 64  1  0
 76 78  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  5  98  99 100 101 102
M  SBL   1  2  97 102
M  SDI   1  4    4.9103    1.6483    4.9103    2.1207
M  SDI   1  4    6.4621    2.1000    6.4621    1.6310
M  END
> <Source_Id>
C05864

> <Synonyms>
(alpha-D-Mannosyl)4-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(alpha-D-Mannosyl)4-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[
C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
3686

> <Molecular_Formula>
C61H106N2O42P2

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
2

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1600.569552

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
    0.1000    0.1655    0.0000 C   0  0  2  0  0  0
    0.7517    0.5379    0.0000 C   0  0  2  0  0  0
   -0.5448    0.5448    0.0000 C   0  0  1  0  0  0
    0.0966   -0.5828    0.0000 O   0  0
    0.7552    1.2862    0.0000 C   0  0  3  0  0  0
    1.3966    0.1655    0.0000 N   0  0
   -0.5414    1.2931    0.0000 C   0  0  2  0  0  0
   -1.1966    0.1724    0.0000 O   0  0
   -0.5552   -0.9517    0.0000 C   0  0
    0.1103    1.6655    0.0000 O   0  0
    1.4000    1.6690    0.0000 O   0  0
    1.3862   -0.5862    0.0000 C   0  0
   -1.1931    1.6690    0.0000 C   0  0
   -0.5586   -1.7035    0.0000 C   0  0
   -1.2034   -0.5759    0.0000 C   0  0
    0.7310   -0.9448    0.0000 C   0  0
    2.0310   -0.9690    0.0000 O   0  0
   -1.8414    1.2966    0.0000 O   0  0
   -1.2103   -2.0724    0.0000 O   0  0
    0.0862   -2.0759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  4
  6 12  1  0
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  9 14  1  0
  9 15  1  0
 12 16  1  0
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 14 19  1  0
 14 20  2  0
  7 10  1  0
M  END
> <Source_Id>
C05887

> <Synonyms>
N-Acetyl-D-muramoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-muramoate

> <Canonical_Smiles>
CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C)C(=O)O

> <MMDid>
3687

> <Molecular_Formula>
C11H19NO8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.111069

$$$$

  SciTegic01210910582D

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   48.5639  -19.4197    0.0000 C   0  0
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   83.6079  -20.2019    0.0000 C   0  0
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  7  9  1  0
M  END
> <Source_Id>
C05888

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/
C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)[C@@H]1NC(=O)C)C(=O)O

> <MMDid>
3688

> <Molecular_Formula>
C86H143N7O21P2

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1671.981232

$$$$

  SciTegic01210910582D

130131  0  0  1  0            999 V2000
   21.9808  -21.8744    0.0000 C   0  0  1  0  0  0
   20.7870  -21.1763    0.0000 C   0  0  1  0  0  0
   23.1738  -21.1985    0.0000 C   0  0  2  0  0  0
   21.9808  -25.3648    0.0000 O   0  0
   20.7870  -19.8024    0.0000 C   0  0  2  0  0  0
   18.6255  -21.3788    0.0000 O   0  0
   23.1738  -19.8252    0.0000 C   0  0  2  0  0  0
   24.3454  -21.8744    0.0000 N   0  0
   20.7870  -26.0401    0.0000 C   0  0
   21.9808  -19.1272    0.0000 O   0  0
   19.5940  -19.1272    0.0000 C   0  0
   16.7566  -22.5274    0.0000 C   0  0  1  0  0  0
   24.3454  -19.1272    0.0000 O   0  0
   24.3225  -23.2477    0.0000 C   0  0
   20.7870  -27.4134    0.0000 C   0  0
   19.5940  -25.3648    0.0000 C   0  0
   19.5940  -17.7532    0.0000 O   0  0
   16.7566  -23.9008    0.0000 C   0  0  1  0  0  0
   15.5857  -21.8516    0.0000 O   0  0
   25.7187  -19.1272    0.0000 P   0  0
   23.1288  -23.9008    0.0000 C   0  0
   25.5162  -23.9458    0.0000 O   0  0
   19.5940  -28.1114    0.0000 N   0  0
   21.9579  -28.1114    0.0000 O   0  0
   15.5629  -24.5988    0.0000 C   0  0  2  0  0  0
   17.9275  -24.5988    0.0000 N   0  0
   14.3698  -22.5274    0.0000 C   0  0  1  0  0  0
   27.0920  -19.1272    0.0000 O   0  0
   25.7187  -17.7532    0.0000 O   0  0
   25.7187  -20.5005    0.0000 O   0  0
   18.4002  -28.7873    0.0000 C   0  0  2  0  0  0
   14.3698  -23.9008    0.0000 C   0  0  1  0  0  0
   15.5407  -25.9499    0.0000 O   0  0
   19.0983  -23.8785    0.0000 C   0  0
   13.1989  -21.8294    0.0000 C   0  0
   28.4659  -19.1494    0.0000 P   0  0
   17.2294  -28.0664    0.0000 C   0  0
   18.3780  -30.1606    0.0000 C   0  0
   13.1761  -24.5766    0.0000 O   0  0
   20.2921  -24.5766    0.0000 C   0  0
   19.0983  -22.5046    0.0000 O   0  0
   13.1761  -20.4554    0.0000 O   0  0
   29.8621  -19.1494    0.0000 O   0  0
   28.4659  -17.7761    0.0000 O   0  0
   28.4659  -20.5233    0.0000 O   0  0
   16.0134  -28.7194    0.0000 N   0  0
   17.2744  -26.6931    0.0000 O   0  0
   31.0552  -18.4513    0.0000 C   0  0
   14.8197  -29.3953    0.0000 C   0  0  1  0  0  0
   32.2267  -19.1494    0.0000 C   0  0
   13.6489  -28.7194    0.0000 C   0  0
   14.8197  -30.7686    0.0000 C   0  0
   33.4198  -18.4741    0.0000 C   0  0
   12.4558  -29.3953    0.0000 N   0  0
   13.6266  -27.3461    0.0000 O   0  0
   16.0134  -31.4667    0.0000 C   0  0
   34.5906  -19.1494    0.0000 C   0  0
   33.4198  -17.1002    0.0000 C   0  0
   11.2621  -30.0705    0.0000 C   0  0  2  0  0  0
   15.9906  -32.8406    0.0000 C   0  0
   35.7844  -18.4741    0.0000 C   0  0
   10.0690  -29.3953    0.0000 C   0  0
   11.2398  -31.4445    0.0000 C   0  0
   17.1843  -33.5159    0.0000 O   0  0
   14.7975  -33.5159    0.0000 O   0  0
   36.9552  -19.1722    0.0000 C   0  0
    8.8753  -30.0705    0.0000 N   0  0
   10.0690  -28.0220    0.0000 O   0  0
   12.4329  -32.1426    0.0000 C   0  0
   38.1490  -18.4963    0.0000 C   0  0
    7.6815  -30.7464    0.0000 C   0  0  1  0  0  0
   12.4329  -33.5159    0.0000 C   0  0
   39.3420  -19.1722    0.0000 C   0  0
   38.1490  -17.1230    0.0000 C   0  0
    6.4885  -30.0483    0.0000 C   0  0
    7.6815  -32.1197    0.0000 C   0  0
   13.6038  -34.1917    0.0000 C   0  0
   40.5129  -18.4963    0.0000 C   0  0
    5.2947  -30.7464    0.0000 N   0  0
    6.4885  -28.6750    0.0000 O   0  0
   13.6038  -35.5650    0.0000 N   0  0
   41.7066  -19.1944    0.0000 C   0  0
    4.1017  -31.4216    0.0000 C   0  0  1  0  0  0
   42.8775  -18.5192    0.0000 C   0  0
    2.9752  -30.5662    0.0000 C   0  0
    4.1017  -32.7956    0.0000 C   0  0
   44.0712  -19.1944    0.0000 C   0  0
   42.8775  -17.1452    0.0000 C   0  0
    1.7821  -31.2420    0.0000 O   0  0
    2.9530  -29.1928    0.0000 O   0  0
   45.2421  -18.5192    0.0000 C   0  0
   46.4352  -19.2173    0.0000 C   0  0
   47.6060  -18.5192    0.0000 C   0  0
   48.7998  -19.2173    0.0000 C   0  0
   47.6060  -17.1452    0.0000 C   0  0
   49.9928  -18.5414    0.0000 C   0  0
   51.1644  -19.2173    0.0000 C   0  0
   52.3574  -18.5414    0.0000 C   0  0
   53.5283  -19.2395    0.0000 C   0  0
   52.3574  -17.1681    0.0000 C   0  0
   54.7220  -18.5643    0.0000 C   0  0
   55.8929  -19.2395    0.0000 C   0  0
   57.0866  -18.5643    0.0000 C   0  0
   58.2575  -19.2623    0.0000 C   0  0
   57.0866  -17.1903    0.0000 C   0  0
   59.4506  -18.5643    0.0000 C   0  0
   60.6443  -19.2623    0.0000 C   0  0
   61.8152  -18.5865    0.0000 C   0  0
   63.0082  -19.2623    0.0000 C   0  0
   61.8152  -17.2131    0.0000 C   0  0
   64.1797  -18.5865    0.0000 C   0  0
   65.3728  -19.2845    0.0000 C   0  0
   66.5437  -18.6093    0.0000 C   0  0
   67.7374  -19.2845    0.0000 C   0  0
   66.5437  -17.2353    0.0000 C   0  0
   68.9305  -18.6093    0.0000 C   0  0
   70.1020  -19.3074    0.0000 C   0  0
   71.2951  -18.6315    0.0000 C   0  0
   72.4660  -19.3074    0.0000 C   0  0
   71.2951  -17.2582    0.0000 C   0  0
   73.6597  -18.6315    0.0000 C   0  0
   74.8305  -19.3296    0.0000 C   0  0
   76.0236  -18.6315    0.0000 C   0  0
   77.1951  -19.3296    0.0000 C   0  0
   76.0236  -17.2582    0.0000 C   0  0
   78.3882  -18.6315    0.0000 C   0  0
   79.5819  -19.3074    0.0000 C   0  0
   80.7528  -18.6093    0.0000 C   0  0
   80.7528  -17.2353    0.0000 C   0  0
   81.9465  -19.2845    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
 12  6  1  1
  7 13  1  6
  8 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  0
 20 29  1  0
 20 30  2  0
 31 23  1  1
 25 32  1  0
 25 33  1  1
 26 34  1  0
 27 35  1  1
 28 36  1  0
 31 37  1  0
 31 38  1  0
 32 39  1  6
 34 40  1  0
 34 41  2  0
 35 42  1  0
 36 43  1  0
 36 44  1  0
 36 45  2  0
 37 46  1  0
 37 47  2  0
 43 48  1  0
 49 46  1  6
 48 50  1  0
 49 51  1  0
 49 52  1  0
 50 53  2  0
 51 54  1  0
 51 55  2  0
 52 56  1  0
 53 57  1  0
 53 58  1  0
 59 54  1  1
 56 60  1  0
 57 61  1  0
 59 62  1  0
 59 63  1  0
 60 64  1  0
 60 65  2  0
 61 66  1  0
 62 67  1  0
 62 68  2  0
 63 69  1  0
 66 70  2  0
 71 67  1  6
 69 72  1  0
 70 73  1  0
 70 74  1  0
 71 75  1  0
 71 76  1  0
 72 77  1  0
 73 78  1  0
 75 79  1  0
 75 80  2  0
 77 81  1  0
 78 82  1  0
 83 79  1  6
 82 84  2  0
 83 85  1  0
 83 86  1  0
 84 87  1  0
 84 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 93 95  1  0
 94 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 98100  1  0
 99101  1  0
101102  1  0
102103  2  0
103104  1  0
103105  1  0
104106  1  0
106107  1  0
107108  2  0
108109  1  0
108110  1  0
109111  1  0
111112  1  0
112113  2  0
113114  1  0
113115  1  0
114116  1  0
116117  1  0
117118  2  0
118119  1  0
118120  1  0
119121  1  0
121122  1  0
122123  2  0
123124  1  0
123125  1  0
124126  1  0
126127  1  0
127128  2  0
128129  1  0
128130  1  0
  7 10  1  0
 27 32  1  0
M  END
> <Source_Id>
C05889

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O[C@H](CO)[C@H]
1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O

> <MMDid>
3689

> <Molecular_Formula>
C94H156N8O26P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
8

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1875.060606

$$$$

  SciTegic01210910582D

130131  0  0  1  0            999 V2000
   -1.7793    0.1448    0.0000 C   0  0  1  0  0  0
   -1.9621    0.2517    0.0000 C   0  0  1  0  0  0
   -1.5966    0.2483    0.0000 C   0  0  2  0  0  0
   -1.7793   -0.3897    0.0000 O   0  0
   -1.9621    0.4621    0.0000 C   0  0  2  0  0  0
   -2.2931    0.2207    0.0000 O   0  0
   -1.5966    0.4586    0.0000 C   0  0  3  0  0  0
   -1.4172    0.1448    0.0000 N   0  0
   -1.9621   -0.4931    0.0000 C   0  0
   -1.7793    0.5655    0.0000 O   0  0
   -2.1448    0.5655    0.0000 C   0  0
   -2.5793    0.0448    0.0000 C   0  0  1  0  0  0
   -1.4172    0.5655    0.0000 O   0  0
   -1.4207   -0.0655    0.0000 C   0  0
   -1.9621   -0.7034    0.0000 C   0  0
   -2.1448   -0.3897    0.0000 C   0  0
   -2.1448    0.7759    0.0000 O   0  0
   -2.5793   -0.1655    0.0000 C   0  0  1  0  0  0
   -2.7586    0.1483    0.0000 O   0  0
   -1.2069    0.5655    0.0000 P   0  0
   -1.6035   -0.1655    0.0000 C   0  0
   -1.2379   -0.1724    0.0000 O   0  0
   -2.1448   -0.8103    0.0000 N   0  0
   -1.7828   -0.8103    0.0000 O   0  0
   -2.7621   -0.2724    0.0000 C   0  0  2  0  0  0
   -2.4000   -0.2724    0.0000 N   0  0
   -2.9448    0.0448    0.0000 C   0  0  1  0  0  0
   -0.9966    0.5655    0.0000 O   0  0
   -1.2069    0.7759    0.0000 O   0  0
   -1.2069    0.3552    0.0000 O   0  0
   -2.3276   -0.9138    0.0000 C   0  0  2  0  0  0
   -2.9448   -0.1655    0.0000 C   0  0  1  0  0  0
   -2.7655   -0.4793    0.0000 O   0  0
   -2.2207   -0.1621    0.0000 C   0  0
   -3.1241    0.1517    0.0000 C   0  0
   -0.7862    0.5621    0.0000 P   0  0
   -2.5069   -0.8034    0.0000 C   0  0
   -2.3310   -1.1241    0.0000 C   0  0
   -3.1276   -0.2690    0.0000 O   0  0
   -2.0379   -0.2690    0.0000 C   0  0
   -2.2207    0.0483    0.0000 O   0  0
   -3.1276    0.3621    0.0000 O   0  0
   -0.5724    0.5621    0.0000 O   0  0
   -0.7862    0.7724    0.0000 O   0  0
   -0.7862    0.3517    0.0000 O   0  0
   -2.6931   -0.9034    0.0000 N   0  0
   -2.5000   -0.5931    0.0000 O   0  0
   -0.3897    0.6690    0.0000 C   0  0
   -2.8759   -1.0069    0.0000 C   0  0  1  0  0  0
   -0.2103    0.5621    0.0000 C   0  0
   -3.0552   -0.9034    0.0000 C   0  0
   -2.8759   -1.2172    0.0000 C   0  0
   -0.0276    0.6655    0.0000 C   0  0
   -3.2379   -1.0069    0.0000 N   0  0
   -3.0586   -0.6931    0.0000 O   0  0
   -2.6931   -1.3241    0.0000 C   0  0
    0.1517    0.5621    0.0000 C   0  0
   -0.0276    0.8759    0.0000 C   0  0
   -3.4207   -1.1103    0.0000 C   0  0  2  0  0  0
   -2.6966   -1.5345    0.0000 C   0  0
    0.3345    0.6655    0.0000 C   0  0
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   -3.4241   -1.3207    0.0000 C   0  0
   -2.5138   -1.6379    0.0000 N   0  0
   -2.8793   -1.6379    0.0000 O   0  0
    0.5138    0.5586    0.0000 C   0  0
   -3.7862   -1.1103    0.0000 N   0  0
   -3.6034   -0.7966    0.0000 O   0  0
   -3.2414   -1.4276    0.0000 C   0  0
    0.6966    0.6621    0.0000 C   0  0
   -3.9690   -1.2138    0.0000 C   0  0  1  0  0  0
   -3.2414   -1.6379    0.0000 C   0  0
    0.8793    0.5586    0.0000 C   0  0
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   -4.1517   -1.1069    0.0000 C   0  0
   -3.9690   -1.4241    0.0000 C   0  0
   -3.0621   -1.7414    0.0000 C   0  0
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   -4.3345   -1.2138    0.0000 N   0  0
   -4.1517   -0.8966    0.0000 O   0  0
   -3.0621   -1.9517    0.0000 N   0  0
    1.2414    0.5552    0.0000 C   0  0
   -4.5172   -1.3172    0.0000 C   0  0  1  0  0  0
    1.4207    0.6586    0.0000 C   0  0
   -4.6897   -1.1862    0.0000 C   0  0
   -4.5172   -1.5276    0.0000 C   0  0
    1.6035    0.5552    0.0000 C   0  0
    1.4207    0.8690    0.0000 C   0  0
   -4.8724   -1.2897    0.0000 O   0  0
   -4.6931   -0.9759    0.0000 O   0  0
    1.7828    0.6586    0.0000 C   0  0
    1.9655    0.5517    0.0000 C   0  0
    2.1448    0.6586    0.0000 C   0  0
    2.3276    0.5517    0.0000 C   0  0
    2.1448    0.8690    0.0000 C   0  0
    2.5103    0.6552    0.0000 C   0  0
    2.6897    0.5517    0.0000 C   0  0
    2.8724    0.6552    0.0000 C   0  0
    3.0517    0.5483    0.0000 C   0  0
    2.8724    0.8655    0.0000 C   0  0
    3.2345    0.6517    0.0000 C   0  0
    3.4138    0.5483    0.0000 C   0  0
    3.5966    0.6517    0.0000 C   0  0
    3.7759    0.5448    0.0000 C   0  0
    3.5966    0.8621    0.0000 C   0  0
    3.9586    0.6517    0.0000 C   0  0
    4.1414    0.5448    0.0000 C   0  0
    4.3207    0.6483    0.0000 C   0  0
    4.5034    0.5448    0.0000 C   0  0
    4.3207    0.8586    0.0000 C   0  0
    4.6828    0.6483    0.0000 C   0  0
    4.8655    0.5414    0.0000 C   0  0
    5.0448    0.6448    0.0000 C   0  0
    5.2276    0.5414    0.0000 C   0  0
    5.0448    0.8552    0.0000 C   0  0
    5.4103    0.6448    0.0000 C   0  0
    5.5897    0.5379    0.0000 C   0  0
    5.7724    0.6414    0.0000 C   0  0
    5.9517    0.5379    0.0000 C   0  0
    5.7724    0.8517    0.0000 C   0  0
    6.1345    0.6414    0.0000 C   0  0
    6.3138    0.5345    0.0000 C   0  0
    6.4965    0.6414    0.0000 C   0  0
    6.6759    0.5345    0.0000 C   0  0
    6.4965    0.8517    0.0000 C   0  0
    6.8586    0.6414    0.0000 C   0  0
    7.0414    0.5379    0.0000 C   0  0
    7.2207    0.6448    0.0000 C   0  0
    7.2207    0.8552    0.0000 C   0  0
    7.4035    0.5414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
 12  6  1  1
  7 13  1  4
  8 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  0
 20 29  1  0
 20 30  2  0
 31 23  1  1
 25 32  1  0
 25 33  1  1
 26 34  1  0
 27 35  1  1
 28 36  1  0
 31 37  1  0
 31 38  1  0
 32 39  1  6
 34 40  1  0
 34 41  2  0
 35 42  1  0
 36 43  1  0
 36 44  1  0
 36 45  2  0
 37 46  1  0
 37 47  2  0
 43 48  1  0
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 49 51  1  0
 49 52  1  0
 50 53  2  0
 51 54  1  0
 51 55  2  0
 52 56  1  0
 53 57  1  0
 53 58  1  0
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 56 60  1  0
 57 61  1  0
 59 62  1  0
 59 63  1  0
 60 64  1  0
 60 65  2  0
 61 66  1  0
 62 67  1  0
 62 68  2  0
 63 69  1  0
 66 70  2  0
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 69 72  1  0
 70 73  1  0
 70 74  1  0
 71 75  1  0
 71 76  1  0
 72 77  1  0
 73 78  1  0
 75 79  1  0
 75 80  2  0
 77 81  1  0
 78 82  1  0
 83 79  1  6
 82 84  2  0
 83 85  1  0
 83 86  1  0
 84 87  1  0
 84 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 93 95  1  0
 94 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 98100  1  0
 99101  1  0
101102  1  0
102103  2  0
103104  1  0
103105  1  0
104106  1  0
106107  1  0
107108  2  0
108109  1  0
108110  1  0
109111  1  0
111112  1  0
112113  2  0
113114  1  0
113115  1  0
114116  1  0
116117  1  0
117118  2  0
118119  1  0
118120  1  0
119121  1  0
121122  1  0
122123  2  0
123124  1  0
123125  1  0
124126  1  0
126127  1  0
127128  2  0
128129  1  0
128130  1  0
  7 10  1  0
 27 32  1  0
M  END
> <Source_Id>
C05890

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)C(OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O[C@H](CO)[C@H]1O[C@
@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O

> <MMDid>
3690

> <Molecular_Formula>
C94H157N9O25P2

> <H_Count>
157

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
9

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1874.07659

$$$$

  SciTegic01210910582D

 67 69  0  0  0  0            999 V2000
    0.4759    1.1000    0.0000 C   0  0  3  0  0  0
    0.4759    0.5552    0.0000 C   0  0  1  0  0  0
    0.0000    1.3724    0.0000 O   0  0
    0.9414    1.3724    0.0000 O   0  0
    0.0000    0.2793    0.0000 C   0  0  2  0  0  0
    0.9414    0.2793    0.0000 N   0  0
   -0.4724    1.1000    0.0000 C   0  0  1  0  0  0
    1.4759    1.3724    0.0000 P   0  0
   -0.4724    0.5552    0.0000 C   0  0  1  0  0  0
   -0.0069   -0.2690    0.0000 O   0  0
    0.9379   -0.2690    0.0000 C   0  0
   -0.9448    1.3724    0.0000 C   0  0
    2.0241    1.3724    0.0000 O   0  0
    1.4690    1.9207    0.0000 O   0  0
    1.4690    0.8276    0.0000 O   0  0
   -0.9448    0.2828    0.0000 O   0  0
   -0.4793   -0.5379    0.0000 C   0  0
    0.4655   -0.5379    0.0000 C   0  0
    1.4103   -0.5414    0.0000 O   0  0
   -0.9517    1.9172    0.0000 O   0  0
    2.5690    1.3724    0.0000 P   0  0
   -0.4793   -1.0828    0.0000 C   0  0
   -0.9517   -0.2655    0.0000 C   0  0
    3.1138    1.3724    0.0000 O   0  0
    2.5655    1.9207    0.0000 O   0  0
    2.5655    0.8276    0.0000 O   0  0
   -0.9552   -1.3552    0.0000 N   0  0
   -0.0103   -1.3552    0.0000 O   0  0
    3.2586    0.8414    0.0000 C   0  0
   -1.4310   -1.0793    0.0000 C   0  0  2  0  0  0
    3.7345    0.5724    0.0000 C   0  0  1  0  0  0
   -1.9000   -1.3517    0.0000 C   0  0
   -1.4310   -0.5345    0.0000 C   0  0
    4.1724    0.8897    0.0000 O   0  0
    3.9034    0.0517    0.0000 C   0  0  2  0  0  0
   -2.3724   -1.0793    0.0000 N   0  0
   -1.9069   -1.8966    0.0000 O   0  0
    4.6138    0.5724    0.0000 C   0  0  2  0  0  0
    4.4483    0.0517    0.0000 C   0  0  2  0  0  0
    3.6241   -0.4172    0.0000 O   0  0
   -2.8483   -1.3483    0.0000 C   0  0
    5.1517    0.9414    0.0000 N   0  0
    4.7138   -0.4172    0.0000 O   0  0
   -3.3207   -1.0759    0.0000 C   0  0
   -2.8517   -1.8966    0.0000 C   0  0
    5.6241    1.2172    0.0000 C   0  0
    4.6793    1.2172    0.0000 C   0  0
   -3.7931   -1.3483    0.0000 C   0  0
   -3.3241   -2.1655    0.0000 O   0  0
   -2.3793   -2.1690    0.0000 O   0  0
    5.6241    1.7621    0.0000 N   0  0
    6.0966    0.9483    0.0000 O   0  0
    4.6793    1.7621    0.0000 C   0  0
   -4.2690   -1.0793    0.0000 C   0  0
    5.1517    2.0379    0.0000 C   0  0
   -4.7414   -1.3517    0.0000 N   0  0
   -4.2690   -0.5310    0.0000 O   0  0
    5.1552    2.5862    0.0000 O   0  0
   -5.2172   -1.6207    0.0000 C   0  0  1  0  0  0
   -5.6862   -1.3414    0.0000 C   0  0
   -5.2207   -2.1655    0.0000 C   0  0
   -5.5483   -0.8138    0.0000 C   0  0
   -4.7517   -2.4448    0.0000 O   0  0
   -5.6966   -2.4345    0.0000 O   0  0
   -5.9345   -0.4310    0.0000 C   0  0
   -5.7931    0.0966    0.0000 C   0  0
   -6.1793    0.4793    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  6
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 30 27  1  6
 31 29  1  1
 30 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 36 41  1  0
 38 42  1  1
 39 43  1  6
 41 44  1  0
 41 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 45 49  1  0
 45 50  2  0
 46 51  1  0
 46 52  2  0
 47 53  2  0
 48 54  1  0
 51 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  2  0
 59 56  1  6
 59 60  1  0
 59 61  1  0
 60 62  1  0
 61 63  1  0
 61 64  2  0
 62 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 38 39  1  0
 53 55  1  0
M  END
> <Source_Id>
C05892

> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(=O)C)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O

> <MMDid>
3691

> <Molecular_Formula>
C34H55N7O24P2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
7

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.277377

$$$$

  SciTegic01210910582D

130131  0  0  1  0            999 V2000
   72.3843  -17.1918    0.0000 C   0  0
   73.5926  -16.4943    0.0000 C   0  0
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M  END
> <Source_Id>
C05893

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O[C@H](CO)[C@H]
1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O

> <MMDid>
3692

> <Molecular_Formula>
C94H156N8O26P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
8

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1875.060606

$$$$

  SciTegic01210910582D

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    3.8928  -10.3594    0.0000 C   0  0
    2.7102  -11.1374    0.0000 C   0  0
    3.0961  -10.4631    0.0000 N   0  0
    3.8928   -9.5474    0.0000 O   0  0
    2.0061  -11.5413    0.0000 C   0  0
    1.3056  -11.1374    0.0000 N   0  0
    2.0061  -12.3532    0.0000 O   0  0
    0.6051  -11.5378    0.0000 C   0  0  2  0  0  0
   -0.0914  -11.1263    0.0000 C   0  0
    0.5940  -12.3456    0.0000 C   0  0
   -0.7961  -11.5267    0.0000 N   0  0
   -0.0879  -10.3185    0.0000 O   0  0
   -0.1066  -12.7502    0.0000 C   0  0
   -1.5001  -11.9196    0.0000 C   0  0  1  0  0  0
   -0.1100  -13.5545    0.0000 C   0  0
   -2.1931  -11.5081    0.0000 C   0  0
   -1.5036  -12.7315    0.0000 C   0  0
   -0.8182  -13.9508    0.0000 C   0  0
   -2.8945  -11.9085    0.0000 N   0  0
   -2.1897  -10.7003    0.0000 O   0  0
   -0.8259  -14.7551    0.0000 N   0  0
   -3.5940  -12.3013    0.0000 C   0  0  1  0  0  0
   -4.2934  -11.8974    0.0000 C   0  0
   -3.6030  -13.1133    0.0000 C   0  0
   -4.9928  -12.2903    0.0000 O   0  0
   -4.2753  -11.0856    0.0000 O   0  0
 37 38  2  0
 19 20  1  0
 38 39  1  0
  8 11  1  0
 39 40  1  0
 18 21  1  0
 38 41  1  0
 40 32  1  0
 20 12  1  0
 10  1  1  0
 42 43  2  0
  4  6  1  0
 43 44  1  0
 22 23  2  0
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  1  2  2  0
 43 46  1  0
 45 37  1  0
 23 24  1  0
 12 13  2  0
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 24 25  1  0
 48 49  1  0
  3  4  1  0
 47 50  2  0
 23 26  1  0
 50 51  1  0
 25 17  1  0
 51 52  1  0
 13 14  1  0
 50 53  1  0
 52 42  1  0
  7  8  2  0
  6 54  2  0
 27 28  2  0
 54 55  1  0
 14 15  1  0
 54 56  1  0
 28 29  1  0
 29 30  1  0
 13 16  1  0
 28 31  1  0
 30 22  1  0
 15  7  1  0
  8  9  1  0
 32 33  2  0
  2  5  1  0
 33 34  1  0
 17 18  2  0
 34 35  1  0
  9 10  1  0
 33 36  1  0
 35 27  1  0
 18 19  1  0
  2  3  1  0
109111  2  0
112110  1  1
112113  1  0
112114  1  0
113115  1  0
113116  2  0
114117  1  0
118115  1  6
117119  1  0
118120  1  0
118121  1  0
119122  1  0
120123  1  0
120124  2  0
122125  1  0
126123  1  6
126127  1  0
126128  1  0
127129  1  0
127130  2  0
 63 66  1  0
 83 88  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  1
 58 61  1  0
 58 62  1  6
 59 63  1  0
 59 64  1  6
 60 65  1  0
 61 66  1  0
 61 67  1  1
 68 62  1  1
 63 69  1  4
 64 70  1  0
 65 71  1  0
 65 72  1  0
 67 73  1  0
 68 74  1  0
 68 75  1  0
 69 76  1  0
 70 77  1  0
 70 78  2  0
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 71 80  2  0
 74 81  1  0
 74 82  1  6
 75 83  1  0
 76 84  1  0
 76 85  1  0
 76 86  2  0
 87 79  1  1
 81 88  1  0
 81 89  1  1
 82 90  1  0
 83 91  1  1
 84 92  1  0
 87 93  1  0
 87 94  1  0
 88 95  1  6
 90 96  1  0
 90 97  2  0
 91 98  1  0
 92 49  1  0
 92 99  1  0
 92100  2  0
 93101  1  0
 93102  2  0
101103  1  0
103104  1  0
103105  1  0
104106  1  0
105107  1  0
105108  2  0
106109  1  0
109110  1  0
M  END
> <Source_Id>
C05894

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)C(OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O[C@H](CO)[C@H]1O[C@
@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)N

> <MMDid>
3693

> <Molecular_Formula>
C94H157N9O25P2

> <H_Count>
157

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
9

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1874.07659

$$$$

  SciTegic01210910582D

119119  0  0  1  0            999 V2000
   76.3514  -19.7353    0.0000 C   0  0
   77.5582  -19.0386    0.0000 C   0  0
   78.7650  -19.7353    0.0000 C   0  0
   79.9718  -19.0386    0.0000 C   0  0
   77.5582  -17.6451    0.0000 C   0  0
   81.1785  -19.7353    0.0000 C   0  0
   71.5244  -19.7353    0.0000 C   0  0
   72.7311  -19.0386    0.0000 C   0  0
   73.9379  -19.7353    0.0000 C   0  0
   75.1447  -19.0386    0.0000 C   0  0
   72.7311  -17.6451    0.0000 C   0  0
   66.6974  -19.7353    0.0000 C   0  0
   67.9040  -19.0386    0.0000 C   0  0
   69.1108  -19.7353    0.0000 C   0  0
   70.3176  -19.0386    0.0000 C   0  0
   67.9040  -17.6451    0.0000 C   0  0
   61.8720  -19.7353    0.0000 C   0  0
   63.0788  -19.0386    0.0000 C   0  0
   64.2856  -19.7353    0.0000 C   0  0
   65.4922  -19.0386    0.0000 C   0  0
   63.0788  -17.6451    0.0000 C   0  0
   57.0449  -19.7353    0.0000 C   0  0
   58.2517  -19.0386    0.0000 C   0  0
   59.4585  -19.7353    0.0000 C   0  0
   60.6651  -19.0386    0.0000 C   0  0
   58.2517  -17.6451    0.0000 C   0  0
   52.2178  -19.7353    0.0000 C   0  0
   53.4246  -19.0386    0.0000 C   0  0
   54.6314  -19.7353    0.0000 C   0  0
   55.8382  -19.0386    0.0000 C   0  0
   53.4246  -17.6451    0.0000 C   0  0
   47.3909  -19.7353    0.0000 C   0  0
   48.5975  -19.0386    0.0000 C   0  0
   49.8043  -19.7353    0.0000 C   0  0
   51.0111  -19.0386    0.0000 C   0  0
   48.5975  -17.6451    0.0000 C   0  0
   42.5638  -19.7353    0.0000 C   0  0
   43.7704  -19.0386    0.0000 C   0  0
   44.9772  -19.7353    0.0000 C   0  0
   46.1840  -19.0386    0.0000 C   0  0
   43.7704  -17.6451    0.0000 C   0  0
   37.7367  -19.7353    0.0000 C   0  0
   38.9435  -19.0386    0.0000 C   0  0
   40.1501  -19.7353    0.0000 C   0  0
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   38.9435  -17.6451    0.0000 C   0  0
   32.9096  -19.7353    0.0000 C   0  0
   31.7028  -19.0386    0.0000 C   0  0
   30.5664  -19.7422    0.0000 O   0  0
   34.1164  -19.0386    0.0000 C   0  0
   35.3232  -19.7353    0.0000 C   0  0
   36.5299  -19.0386    0.0000 C   0  0
   34.1164  -17.6451    0.0000 C   0  0
   82.3853  -19.0386    0.0000 C   0  0
   83.5921  -19.7353    0.0000 C   0  0
   82.3853  -17.6451    0.0000 C   0  0
   23.6640  -21.8412    0.0000 C   0  0  2  0  0  0
   22.4019  -22.5389    0.0000 C   0  0  2  0  0  0
   23.6640  -20.4200    0.0000 C   0  0  2  0  0  0
   24.8701  -22.5389    0.0000 N   0  0
   21.2029  -21.8412    0.0000 C   0  0  1  0  0  0
   22.4019  -23.9413    0.0000 O   0  0
   22.4333  -19.7225    0.0000 O   0  0
   24.8701  -19.7225    0.0000 O   0  0
   24.8444  -23.9413    0.0000 C   0  0
   21.2029  -20.4200    0.0000 C   0  0  2  0  0  0
   19.9851  -22.5389    0.0000 O   0  0
   21.1841  -24.6262    0.0000 C   0  0
   26.2656  -19.7225    0.0000 P   0  0
   23.6136  -24.6262    0.0000 C   0  0
   26.0621  -24.6835    0.0000 O   0  0
   19.9851  -19.7225    0.0000 C   0  0
   21.1841  -26.0215    0.0000 C   0  0
   19.9663  -23.9413    0.0000 C   0  0
   27.6797  -19.7353    0.0000 O   0  0
   26.2656  -18.3013    0.0000 O   0  0
   26.2656  -21.1179    0.0000 O   0  0
   18.7859  -20.4015    0.0000 O   0  0
   19.9663  -26.7193    0.0000 N   0  0
   22.3832  -26.7580    0.0000 O   0  0
   29.0750  -19.7353    0.0000 P   0  0
   18.7357  -27.4427    0.0000 C   0  0  2  0  0  0
   29.0750  -18.3398    0.0000 O   0  0
   29.0750  -21.1565    0.0000 O   0  0
   17.5296  -26.7005    0.0000 C   0  0
   18.7357  -28.8382    0.0000 C   0  0
   16.3119  -27.3596    0.0000 N   0  0
   17.5939  -25.2983    0.0000 O   0  0
   15.1070  -28.0575    0.0000 C   0  0  1  0  0  0
   13.8892  -27.3596    0.0000 C   0  0
   15.0882  -29.4787    0.0000 C   0  0
   12.6515  -28.0575    0.0000 N   0  0
   13.8578  -25.9645    0.0000 O   0  0
   16.3060  -30.1833    0.0000 C   0  0
   11.4210  -28.7493    0.0000 C   0  0  1  0  0  0
   17.5110  -29.5043    0.0000 C   0  0
   10.2032  -28.0258    0.0000 C   0  0
   11.4210  -30.1705    0.0000 C   0  0
   17.5110  -28.0832    0.0000 O   0  0
   18.7100  -30.2019    0.0000 O   0  0
    8.9854  -28.7493    0.0000 N   0  0
   10.2032  -26.6306    0.0000 O   0  0
   12.6270  -30.8809    0.0000 C   0  0
    7.7548  -29.4469    0.0000 C   0  0  1  0  0  0
   12.6270  -32.3021    0.0000 C   0  0
    6.5557  -28.7237    0.0000 C   0  0
    7.7548  -30.8424    0.0000 C   0  0
   13.8319  -32.9870    0.0000 C   0  0  1  0  0  0
    5.3503  -29.4212    0.0000 N   0  0
    6.5557  -27.3282    0.0000 O   0  0
   13.8319  -34.3823    0.0000 C   0  0
   15.0626  -32.3021    0.0000 N   0  0
    4.1414  -30.1448    0.0000 C   0  0  1  0  0  0
   15.0241  -35.0800    0.0000 O   0  0
   12.6270  -35.0800    0.0000 O   0  0
    2.9547  -29.2635    0.0000 C   0  0
    4.1024  -31.5400    0.0000 C   0  0
    1.7469  -29.9612    0.0000 O   0  0
    2.9547  -27.8682    0.0000 O   0  0
  8  9  1  0
 32 33  2  0
  2  5  1  0
 33 34  1  0
 17 18  2  0
 34 35  1  0
  9 10  1  0
 33 36  1  0
 35 27  1  0
 18 19  1  0
  2  3  1  0
 37 38  2  0
 19 20  1  0
 38 39  1  0
  8 11  1  0
 39 40  1  0
 18 21  1  0
 38 41  1  0
 40 32  1  0
 20 12  1  0
 10  1  1  0
 42 43  2  0
  4  6  1  0
 43 44  1  0
 22 23  2  0
 44 45  1  0
  1  2  2  0
 43 46  1  0
 45 37  1  0
 23 24  1  0
 12 13  2  0
 47 48  1  0
 24 25  1  0
 48 49  1  0
  3  4  1  0
 47 50  2  0
 23 26  1  0
 50 51  1  0
 25 17  1  0
 51 52  1  0
 13 14  1  0
 50 53  1  0
 52 42  1  0
  7  8  2  0
  6 54  2  0
 27 28  2  0
 54 55  1  0
 14 15  1  0
 54 56  1  0
 28 29  1  0
 29 30  1  0
 13 16  1  0
 28 31  1  0
 30 22  1  0
 15  7  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 58 62  1  1
 59 63  1  0
 59 64  1  6
 60 65  1  0
 61 66  1  0
 61 67  1  6
 62 68  1  0
 64 69  1  0
 65 70  1  0
 65 71  2  0
 66 72  1  1
 68 73  1  0
 68 74  1  0
 69 75  1  0
 69 76  1  0
 69 77  2  0
 72 78  1  0
 73 79  1  0
 73 80  2  0
 75 81  1  0
 82 79  1  1
 81 49  1  0
 81 83  1  0
 81 84  2  0
 82 85  1  0
 82 86  1  0
 85 87  1  0
 85 88  2  0
 89 87  1  6
 89 90  1  0
 89 91  1  0
 90 92  1  0
 90 93  2  0
 91 94  1  0
 95 92  1  6
 94 96  1  0
 95 97  1  0
 95 98  1  0
 96 99  1  0
 96100  2  0
 97101  1  0
 97102  2  0
 98103  1  0
104101  1  6
103105  1  0
104106  1  0
104107  1  0
105108  1  0
106109  1  0
106110  2  0
108111  1  0
108112  1  6
113109  1  6
111114  1  0
111115  2  0
113116  1  0
113117  1  0
116118  1  0
116119  2  0
 63 66  1  0
M  END
> <Source_Id>
C05897

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)[C@@H]1NC(=O)
C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O

> <MMDid>
3694

> <Molecular_Formula>
C87H143N7O23P2

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
7

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1715.971062

$$$$

  SciTegic01210910582D

133134  0  0  1  0            999 V2000
   21.9617  -21.5086    0.0000 C   0  0  1  0  0  0
   20.7674  -20.8103    0.0000 C   0  0  1  0  0  0
   23.1552  -20.8325    0.0000 C   0  0  2  0  0  0
   21.9617  -25.0005    0.0000 O   0  0
   20.7674  -19.4357    0.0000 C   0  0  2  0  0  0
   18.6050  -21.0128    0.0000 O   0  0
   23.1552  -19.4586    0.0000 C   0  0  2  0  0  0
   24.3266  -21.5086    0.0000 N   0  0
   20.7674  -25.6989    0.0000 C   0  0
   21.9617  -18.7602    0.0000 O   0  0
   19.5732  -18.7602    0.0000 C   0  0
   16.7353  -22.1842    0.0000 C   0  0  1  0  0  0
   24.3266  -18.7602    0.0000 O   0  0
   24.3044  -22.8825    0.0000 C   0  0
   20.7674  -27.0727    0.0000 C   0  0
   19.5732  -25.0005    0.0000 C   0  0
   19.5732  -17.3864    0.0000 O   0  0
   16.7353  -23.5587    0.0000 C   0  0  1  0  0  0
   15.5633  -21.4858    0.0000 O   0  0
   25.7011  -18.7602    0.0000 P   0  0
   23.1101  -23.5358    0.0000 C   0  0
   25.4979  -23.5809    0.0000 O   0  0
   19.5732  -27.7489    0.0000 N   0  0
   21.9388  -27.7489    0.0000 O   0  0
   15.5411  -24.2342    0.0000 C   0  0  2  0  0  0
   17.9067  -24.2342    0.0000 N   0  0
   14.3469  -22.1619    0.0000 C   0  0  1  0  0  0
   27.0750  -18.7602    0.0000 O   0  0
   25.7011  -17.3864    0.0000 O   0  0
   25.7011  -20.1341    0.0000 O   0  0
   18.3797  -28.4244    0.0000 C   0  0  2  0  0  0
   14.3469  -23.5358    0.0000 C   0  0  1  0  0  0
   15.5189  -25.6087    0.0000 O   0  0
   19.0780  -23.5136    0.0000 C   0  0
   13.1755  -21.4636    0.0000 C   0  0
   28.4495  -18.7825    0.0000 P   0  0
   17.2083  -27.7038    0.0000 C   0  0
   18.3797  -29.7989    0.0000 C   0  0
   13.1533  -24.2120    0.0000 O   0  0
   20.2716  -24.2120    0.0000 C   0  0
   19.0780  -22.1391    0.0000 O   0  0
   13.1533  -20.0890    0.0000 O   0  0
   29.8462  -18.7825    0.0000 O   0  0
   28.4495  -17.4086    0.0000 O   0  0
   28.4495  -20.1570    0.0000 O   0  0
   15.9919  -28.3571    0.0000 N   0  0
   17.2534  -26.3293    0.0000 O   0  0
   31.0398  -18.1070    0.0000 C   0  0
   14.7977  -29.0326    0.0000 C   0  0  1  0  0  0
   32.2112  -18.7825    0.0000 C   0  0
   13.6263  -28.3571    0.0000 C   0  0
   14.7977  -30.4294    0.0000 C   0  0
   33.4054  -18.1070    0.0000 C   0  0
   12.4321  -29.0326    0.0000 N   0  0
   13.6034  -26.9826    0.0000 O   0  0
   15.9919  -31.1055    0.0000 C   0  0
   34.5767  -18.8053    0.0000 C   0  0
   33.4054  -16.7331    0.0000 C   0  0
   11.2385  -29.7088    0.0000 C   0  0  1  0  0  0
   17.1854  -30.4522    0.0000 C   0  0
   35.7710  -18.1070    0.0000 C   0  0
   10.0443  -29.0326    0.0000 C   0  0
   11.2156  -31.0827    0.0000 C   0  0
   18.3568  -31.1728    0.0000 O   0  0
   17.2305  -29.0777    0.0000 O   0  0
   36.9423  -18.8053    0.0000 C   0  0
    8.8507  -29.7088    0.0000 N   0  0
   10.0443  -27.6587    0.0000 O   0  0
   12.4099  -31.7810    0.0000 C   0  0
   38.1359  -18.1292    0.0000 C   0  0
    7.6565  -30.3843    0.0000 C   0  0  1  0  0  0
   12.4099  -33.1555    0.0000 C   0  0
   39.3301  -18.8053    0.0000 C   0  0
   38.1359  -16.7553    0.0000 C   0  0
    6.4623  -29.7088    0.0000 C   0  0
    7.6565  -31.7588    0.0000 C   0  0
   13.5812  -33.8311    0.0000 C   0  0  1  0  0  0
   40.5015  -18.1292    0.0000 C   0  0
    5.2687  -30.3843    0.0000 N   0  0
    6.4623  -28.3342    0.0000 O   0  0
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   14.7754  -33.1555    0.0000 N   0  0
   41.6957  -18.8275    0.0000 C   0  0
    4.0745  -31.0604    0.0000 C   0  0  1  0  0  0
   14.7526  -35.9033    0.0000 O   0  0
   12.3870  -35.9033    0.0000 O   0  0
   42.8670  -18.1520    0.0000 C   0  0
    2.9482  -30.2040    0.0000 C   0  0
    4.0745  -32.4343    0.0000 C   0  0
   44.0606  -18.8275    0.0000 C   0  0
   42.8670  -16.7782    0.0000 C   0  0
    1.7547  -30.9023    0.0000 O   0  0
    2.9260  -28.8301    0.0000 O   0  0
   45.2319  -18.1520    0.0000 C   0  0
   46.4262  -18.8504    0.0000 C   0  0
   47.6197  -18.1742    0.0000 C   0  0
   48.7917  -18.8504    0.0000 C   0  0
   47.5975  -16.8004    0.0000 C   0  0
   49.9853  -18.1742    0.0000 C   0  0
   51.1567  -18.8726    0.0000 C   0  0
   52.3509  -18.1742    0.0000 C   0  0
   53.5222  -18.8726    0.0000 C   0  0
   52.3509  -16.8004    0.0000 C   0  0
   54.7164  -18.1971    0.0000 C   0  0
   55.8878  -18.8726    0.0000 C   0  0
   57.0814  -18.1971    0.0000 C   0  0
   58.2756  -18.8955    0.0000 C   0  0
   57.0814  -16.8226    0.0000 C   0  0
   59.4469  -18.2193    0.0000 C   0  0
   60.6405  -18.8955    0.0000 C   0  0
   61.8125  -18.2193    0.0000 C   0  0
   63.0061  -18.9177    0.0000 C   0  0
   61.8125  -16.8454    0.0000 C   0  0
   64.1774  -18.2193    0.0000 C   0  0
   65.3717  -18.9177    0.0000 C   0  0
   66.5430  -18.2422    0.0000 C   0  0
   67.7372  -18.9177    0.0000 C   0  0
   66.5430  -16.8677    0.0000 C   0  0
   68.9308  -18.2422    0.0000 C   0  0
   70.1021  -18.9406    0.0000 C   0  0
   71.2964  -18.2644    0.0000 C   0  0
   72.4677  -18.9406    0.0000 C   0  0
   71.2964  -16.8905    0.0000 C   0  0
   73.6619  -18.2644    0.0000 C   0  0
   74.8333  -18.9628    0.0000 C   0  0
   76.0269  -18.2873    0.0000 C   0  0
   77.1982  -18.9628    0.0000 C   0  0
   76.0269  -16.9127    0.0000 C   0  0
   78.3924  -18.2644    0.0000 C   0  0
   79.5866  -18.9406    0.0000 C   0  0
   80.7580  -18.2422    0.0000 C   0  0
   80.7580  -16.8677    0.0000 C   0  0
   81.9516  -18.9406    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
 12  6  1  1
  7 13  1  6
  8 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
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100101  2  0
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101103  1  0
102104  1  0
104105  1  0
105106  2  0
106107  1  0
106108  1  0
107109  1  0
109110  1  0
110111  2  0
111112  1  0
111113  1  0
112114  1  0
114115  1  0
115116  2  0
116117  1  0
116118  1  0
117119  1  0
119120  1  0
120121  2  0
121122  1  0
121123  1  0
122124  1  0
124125  1  0
125126  2  0
126127  1  0
126128  1  0
127129  1  0
129130  1  0
130131  2  0
131132  1  0
131133  1  0
  7 10  1  0
 27 32  1  0
M  END
> <Source_Id>
C05898

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O[C@H](CO)[C@H]
1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O

> <MMDid>
3695

> <Molecular_Formula>
C95H156N8O28P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
8

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1919.050436

$$$$

  SciTegic01210910582D

133134  0  0  1  0            999 V2000
   -1.7172    0.1793    0.0000 C   0  0  1  0  0  0
   -1.9000    0.2862    0.0000 C   0  0  1  0  0  0
   -1.5345    0.2828    0.0000 C   0  0  2  0  0  0
   -1.7172   -0.3552    0.0000 O   0  0
   -1.9000    0.4966    0.0000 C   0  0  2  0  0  0
   -2.2310    0.2552    0.0000 O   0  0
   -1.5345    0.4931    0.0000 C   0  0  3  0  0  0
   -1.3552    0.1793    0.0000 N   0  0
   -1.9000   -0.4621    0.0000 C   0  0
   -1.7172    0.6000    0.0000 O   0  0
   -2.0828    0.6000    0.0000 C   0  0
   -2.5172    0.0759    0.0000 C   0  0  1  0  0  0
   -1.3552    0.6000    0.0000 O   0  0
   -1.3586   -0.0310    0.0000 C   0  0
   -1.9000   -0.6724    0.0000 C   0  0
   -2.0828   -0.3552    0.0000 C   0  0
   -2.0828    0.8103    0.0000 O   0  0
   -2.5172   -0.1345    0.0000 C   0  0  1  0  0  0
   -2.6966    0.1828    0.0000 O   0  0
   -1.1448    0.6000    0.0000 P   0  0
   -1.5414   -0.1310    0.0000 C   0  0
   -1.1759   -0.1379    0.0000 O   0  0
   -2.0828   -0.7759    0.0000 N   0  0
   -1.7207   -0.7759    0.0000 O   0  0
   -2.7000   -0.2379    0.0000 C   0  0  2  0  0  0
   -2.3379   -0.2379    0.0000 N   0  0
   -2.8828    0.0793    0.0000 C   0  0  1  0  0  0
   -0.9345    0.6000    0.0000 O   0  0
   -1.1448    0.8103    0.0000 O   0  0
   -1.1448    0.3897    0.0000 O   0  0
   -2.2655   -0.8793    0.0000 C   0  0  2  0  0  0
   -2.8828   -0.1310    0.0000 C   0  0  1  0  0  0
   -2.7034   -0.4483    0.0000 O   0  0
   -2.1586   -0.1276    0.0000 C   0  0
   -3.0621    0.1862    0.0000 C   0  0
   -0.7241    0.5966    0.0000 P   0  0
   -2.4448   -0.7690    0.0000 C   0  0
   -2.2655   -1.0897    0.0000 C   0  0
   -3.0655   -0.2345    0.0000 O   0  0
   -1.9759   -0.2345    0.0000 C   0  0
   -2.1586    0.0828    0.0000 O   0  0
   -3.0655    0.3966    0.0000 O   0  0
   -0.5103    0.5966    0.0000 O   0  0
   -0.7241    0.8069    0.0000 O   0  0
   -0.7241    0.3862    0.0000 O   0  0
   -2.6310   -0.8690    0.0000 N   0  0
   -2.4379   -0.5586    0.0000 O   0  0
   -0.3276    0.7000    0.0000 C   0  0
   -2.8138   -0.9724    0.0000 C   0  0  1  0  0  0
   -0.1483    0.5966    0.0000 C   0  0
   -2.9931   -0.8690    0.0000 C   0  0
   -2.8138   -1.1862    0.0000 C   0  0
    0.0345    0.7000    0.0000 C   0  0
   -3.1759   -0.9724    0.0000 N   0  0
   -2.9966   -0.6586    0.0000 O   0  0
   -2.6310   -1.2897    0.0000 C   0  0
    0.2138    0.5931    0.0000 C   0  0
    0.0345    0.9103    0.0000 C   0  0
   -3.3586   -1.0759    0.0000 C   0  0  1  0  0  0
   -2.4483   -1.1897    0.0000 C   0  0
    0.3966    0.7000    0.0000 C   0  0
   -3.5414   -0.9724    0.0000 C   0  0
   -3.3621   -1.2862    0.0000 C   0  0
   -2.2690   -1.3000    0.0000 N   0  0
   -2.4414   -0.9793    0.0000 O   0  0
    0.5759    0.5931    0.0000 C   0  0
   -3.7241   -1.0759    0.0000 N   0  0
   -3.5414   -0.7621    0.0000 O   0  0
   -3.1793   -1.3931    0.0000 C   0  0
    0.7586    0.6966    0.0000 C   0  0
   -3.9069   -1.1793    0.0000 C   0  0  1  0  0  0
   -3.1793   -1.6035    0.0000 C   0  0
    0.9414    0.5931    0.0000 C   0  0
    0.7586    0.9069    0.0000 C   0  0
   -4.0897   -1.0759    0.0000 C   0  0
   -3.9069   -1.3897    0.0000 C   0  0
   -3.0000   -1.7069    0.0000 C   0  0  1  0  0  0
    1.1207    0.6966    0.0000 C   0  0
   -4.2724   -1.1793    0.0000 N   0  0
   -4.0897   -0.8655    0.0000 O   0  0
   -3.0000   -1.9172    0.0000 C   0  0
   -2.8172   -1.6035    0.0000 N   0  0
    1.3035    0.5897    0.0000 C   0  0
   -4.4552   -1.2828    0.0000 C   0  0  1  0  0  0
   -2.8207   -2.0241    0.0000 O   0  0
   -3.1828   -2.0241    0.0000 O   0  0
    1.4828    0.6931    0.0000 C   0  0
   -4.6276   -1.1517    0.0000 C   0  0
   -4.4552   -1.4931    0.0000 C   0  0
    1.6655    0.5897    0.0000 C   0  0
    1.4828    0.9034    0.0000 C   0  0
   -4.8103   -1.2586    0.0000 O   0  0
   -4.6310   -0.9414    0.0000 O   0  0
    1.8448    0.6931    0.0000 C   0  0
    2.0276    0.5862    0.0000 C   0  0
    2.2103    0.6897    0.0000 C   0  0
    2.3897    0.5862    0.0000 C   0  0
    2.2069    0.9000    0.0000 C   0  0
    2.5724    0.6897    0.0000 C   0  0
    2.7517    0.5828    0.0000 C   0  0
    2.9345    0.6897    0.0000 C   0  0
    3.1138    0.5828    0.0000 C   0  0
    2.9345    0.9000    0.0000 C   0  0
    3.2966    0.6862    0.0000 C   0  0
    3.4759    0.5828    0.0000 C   0  0
    3.6586    0.6862    0.0000 C   0  0
    3.8414    0.5793    0.0000 C   0  0
    3.6586    0.8966    0.0000 C   0  0
    4.0207    0.6828    0.0000 C   0  0
    4.2034    0.5793    0.0000 C   0  0
    4.3828    0.6828    0.0000 C   0  0
    4.5655    0.5759    0.0000 C   0  0
    4.3828    0.8931    0.0000 C   0  0
    4.7448    0.6828    0.0000 C   0  0
    4.9276    0.5759    0.0000 C   0  0
    5.1069    0.6793    0.0000 C   0  0
    5.2897    0.5759    0.0000 C   0  0
    5.1069    0.8897    0.0000 C   0  0
    5.4724    0.6793    0.0000 C   0  0
    5.6517    0.5724    0.0000 C   0  0
    5.8345    0.6759    0.0000 C   0  0
    6.0138    0.5724    0.0000 C   0  0
    5.8345    0.8862    0.0000 C   0  0
    6.1966    0.6759    0.0000 C   0  0
    6.3759    0.5690    0.0000 C   0  0
    6.5586    0.6724    0.0000 C   0  0
    6.7379    0.5690    0.0000 C   0  0
    6.5586    0.8828    0.0000 C   0  0
    6.9207    0.6759    0.0000 C   0  0
    7.1035    0.5724    0.0000 C   0  0
    7.2828    0.6793    0.0000 C   0  0
    7.2828    0.8897    0.0000 C   0  0
    7.4655    0.5724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
 12  6  1  1
  7 13  1  4
  8 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 18 25  1  0
 18 26  1  6
 19 27  1  0
 20 28  1  0
 20 29  1  0
 20 30  2  0
 31 23  1  1
 25 32  1  0
 25 33  1  1
 26 34  1  0
 27 35  1  1
 28 36  1  0
 31 37  1  0
 31 38  1  0
 32 39  1  6
 34 40  1  0
 34 41  2  0
 35 42  1  0
 36 43  1  0
 36 44  1  0
 36 45  2  0
 37 46  1  0
 37 47  2  0
 43 48  1  0
 49 46  1  6
 48 50  1  0
 49 51  1  0
 49 52  1  0
 50 53  2  0
 51 54  1  0
 51 55  2  0
 52 56  1  0
 53 57  1  0
 53 58  1  0
 59 54  1  6
 56 60  1  0
 57 61  1  0
 59 62  1  0
 59 63  1  0
 60 64  1  0
 60 65  2  0
 61 66  1  0
 62 67  1  0
 62 68  2  0
 63 69  1  0
 66 70  2  0
 71 67  1  6
 69 72  1  0
 70 73  1  0
 70 74  1  0
 71 75  1  0
 71 76  1  0
 72 77  1  0
 73 78  1  0
 75 79  1  0
 75 80  2  0
 77 81  1  0
 77 82  1  6
 78 83  1  0
 84 79  1  6
 81 85  1  0
 81 86  2  0
 83 87  2  0
 84 88  1  0
 84 89  1  0
 87 90  1  0
 87 91  1  0
 88 92  1  0
 88 93  2  0
 90 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 96 98  1  0
 97 99  1  0
 99100  1  0
100101  2  0
101102  1  0
101103  1  0
102104  1  0
104105  1  0
105106  2  0
106107  1  0
106108  1  0
107109  1  0
109110  1  0
110111  2  0
111112  1  0
111113  1  0
112114  1  0
114115  1  0
115116  2  0
116117  1  0
116118  1  0
117119  1  0
119120  1  0
120121  2  0
121122  1  0
121123  1  0
122124  1  0
124125  1  0
125126  2  0
126127  1  0
126128  1  0
127129  1  0
129130  1  0
130131  2  0
131132  1  0
131133  1  0
  7 10  1  0
 27 32  1  0
M  END
> <Source_Id>
C05899

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)C(OP(=O)(O)OP(=O)(O)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)O[C@H](CO)[C@H]1O[C@
@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O

> <MMDid>
3696

> <Molecular_Formula>
C95H157N9O27P2

> <H_Count>
157

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
9

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1918.06642

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    2.1966   -0.2310    0.0000 C   0  0
    2.1897   -0.9828    0.0000 C   0  0
    1.5483    0.1483    0.0000 C   0  0
    2.8379    0.1517    0.0000 O   0  0
    1.5379   -1.3517    0.0000 C   0  0
    2.8345   -1.3552    0.0000 O   0  0
    0.8966   -0.2241    0.0000 C   0  0
    0.8931   -0.9759    0.0000 C   0  0
    0.2517    0.1517    0.0000 C   0  0
   -0.3966   -0.2276    0.0000 C   0  0
   -1.0379    0.1414    0.0000 C   0  0
   -1.6862   -0.2276    0.0000 C   0  0
   -1.0379    0.8897    0.0000 C   0  0
   -2.3345    0.1448    0.0000 C   0  0
   -1.6828    1.2655    0.0000 C   0  0
   -2.3310    0.8931    0.0000 C   0  0
   -2.9828   -0.2241    0.0000 O   0  0
   -1.6931    2.0172    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
  7  8  2  0
 15 16  2  0
M  END
> <Source_Id>
C05901
HMDB04215

> <Synonyms>
3,3',4'5-Tetrahydroxystilbene
 Piceatannol
3,3',4'5-Tetrahydroxystilbene

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,3',4'5-Tetrahydroxystilbene

> <Canonical_Smiles>
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1

> <MMDid>
3697

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.0000   -0.6103    0.0000 C   0  0
   -1.0000    0.1379    0.0000 C   0  0
   -0.3552   -0.9897    0.0000 C   0  0
   -1.6483   -0.9862    0.0000 C   0  0
   -0.3483    0.5103    0.0000 O   0  0
   -1.6483    0.5138    0.0000 C   0  0
    0.2966   -0.6172    0.0000 C   0  0
   -0.3586   -1.7379    0.0000 O   0  0
   -2.2966   -0.6103    0.0000 C   0  0
   -1.6552   -1.7379    0.0000 O   0  0
    0.3000    0.1310    0.0000 C   0  0
   -2.2966    0.1379    0.0000 C   0  0
    0.9414   -0.9897    0.0000 O   0  0
    0.9448    0.5138    0.0000 C   0  0
   -2.9483    0.5138    0.0000 O   0  0
    1.5862   -0.6103    0.0000 C   0  0
    1.5897    0.1379    0.0000 C   0  0
    0.9448    1.2586    0.0000 C   0  0
    2.2379    0.5103    0.0000 C   0  0
    1.5931    1.6310    0.0000 C   0  0
    2.2379    1.2552    0.0000 C   0  0
    2.8828    1.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  7 11  2  0
  9 12  2  0
 20 21  1  0
M  END
> <Source_Id>
C05902

> <Synonyms>
3-Methoxyapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyapigenin

> <Canonical_Smiles>
COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3

> <MMDid>
3698

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    6.2765  -10.0611    0.0000 C   0  0
    6.2800   -9.2301    0.0000 C   0  0
    6.9938  -10.4749    0.0000 C   0  0
    5.5627  -10.4714    0.0000 C   0  0
    7.0007   -8.8163    0.0000 O   0  0
    5.5627   -8.8128    0.0000 C   0  0
    7.7075  -10.0645    0.0000 C   0  0
    6.9903  -11.3059    0.0000 O   0  0
    4.8420  -10.0611    0.0000 C   0  0
    5.5662  -11.3025    0.0000 O   0  0
    7.7110   -9.2370    0.0000 C   0  0
    4.8420   -9.2301    0.0000 C   0  0
    8.4213  -10.4818    0.0000 O   0  0
    8.4317   -8.8232    0.0000 C   0  0
    4.1248   -8.8128    0.0000 O   0  0
    9.1489   -9.2439    0.0000 C   0  0
    8.4351   -7.9956    0.0000 C   0  0
    9.8696   -8.8301    0.0000 C   0  0
    9.1558   -7.5852    0.0000 C   0  0
    9.8731   -8.0025    0.0000 C   0  0
   10.5903   -7.5921    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  2  0
  9 12  2  0
 19 20  1  0
M  END
> <Source_Id>
C05903
HMDB05801
CPD1F-90
LMPK12110003
DB01852

> <Synonyms>
Kaempferol
 3,4',5,7-Tetrahydroxyflavone
 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
 C.I. 75640
 Indigo yellow
 Kaempherol
 Kempferol
 Nimbecetin
 Pelargidenolon
 Populnetin
 Rhamnolutein
 Rhamnolutin
 Robigenin
 Swartziol
 Trifolitin
Kaempferol
kaempferol
LMPK12110003
Kaempherol

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Kaempferol

> <Canonical_Smiles>
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3

> <MMDid>
3699

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -1.0241   -0.8000    0.0000 C   0  0
   -1.0241    0.0276    0.0000 C   0  0
   -0.3103   -1.2138    0.0000 C   0  0
   -1.7552   -1.2138    0.0000 C   0  0
   -0.3103    0.4241    0.0000 O   0  3
   -1.7552    0.4241    0.0000 C   0  0
    0.3862   -0.8000    0.0000 C   0  0
   -2.4724   -0.8000    0.0000 C   0  0
   -1.7552   -2.0483    0.0000 O   0  0
    0.3862    0.0276    0.0000 C   0  0
   -2.4724    0.0276    0.0000 C   0  0
    1.1000   -1.2138    0.0000 O   0  0
    1.1000    0.4241    0.0000 C   0  0
   -3.1897    0.4241    0.0000 O   0  0
    1.8276    0.0276    0.0000 C   0  0
    1.1000    1.2586    0.0000 C   0  0
    2.5414    0.4241    0.0000 C   0  0
    1.8276    1.6724    0.0000 C   0  0
    2.5414    1.2586    0.0000 C   0  0
    3.2621    1.6724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7 10  2  0
  8 11  1  0
 18 19  2  0
M  CHG  1   5   1
M  END
> <Source_Id>
C05904
HMDB03263
LMPK12010003

> <Synonyms>
Pelargonidin
 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride
 3,4',5,7-Tetrahydroxyflavylium chloride
 Pelargonidin chloride
 Pelargonidol chloride
Pelargonidin
LMPK12010003

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pelargonidin

> <Canonical_Smiles>
Oc1ccc(cc1)c2[o+]c3cc(O)cc(O)c3cc2O

> <MMDid>
3700

> <Molecular_Formula>
C15H11O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.061199

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.2310    0.0276    0.0000 C   0  0
    0.9483    0.4241    0.0000 C   0  0
   -0.4655    0.4241    0.0000 O   0  3
    0.2310   -0.8000    0.0000 C   0  0
    1.6724    0.0276    0.0000 C   0  0
    0.9483    1.2586    0.0000 C   0  0
   -1.1793    0.0276    0.0000 C   0  0
   -0.4655   -1.2172    0.0000 C   0  0
    0.9483   -1.2172    0.0000 O   0  0
    2.3862    0.4241    0.0000 C   0  0
    1.6724    1.6724    0.0000 C   0  0
   -1.1793   -0.8000    0.0000 C   0  0
   -1.9103    0.4241    0.0000 C   0  0
    2.3862    1.2586    0.0000 C   0  0
    3.0966    0.0034    0.0000 O   0  0
   -1.9103   -1.2172    0.0000 C   0  0
   -2.6276    0.0276    0.0000 C   0  0
    3.1069    1.6724    0.0000 O   0  0
   -2.6276   -0.8000    0.0000 C   0  0
   -1.9103   -2.0483    0.0000 O   0  0
   -3.3448    0.4241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
  8 12  2  0
 11 14  2  0
 17 19  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C05905
HMDB02708
LMPK12010002

> <Synonyms>
Cyanidin
 3,3',4',5,7-Pentahydroxyflavylium chloride
 Chlorure de 3,3',4',5,7-pentahydroxyflavylium
 3,3',4',5,7-Pentahydroxyflavyliumchlorid
 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride
 3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride
 Cyanidin chloride
 Cyanidine
 Cyanidol
 Cyanidol chloride
 IdB 1027
Cyanidin
LMPK12010002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cyanidin

> <Canonical_Smiles>
Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3

> <MMDid>
3701

> <Molecular_Formula>
C15H11O6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
287.056114

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -1.5621    0.5177    0.0000 C   0  0
   -1.5586    1.2659    0.0000 C   0  0
   -0.9138    0.1384    0.0000 C   0  0  1  0  0  0
   -2.2069    0.1418    0.0000 C   0  0
   -0.9069    1.6384    0.0000 O   0  0
   -2.2069    1.6418    0.0000 C   0  0
   -0.2621    0.5108    0.0000 C   0  0  1  0  0  0
   -0.9172   -0.6099    0.0000 O   0  0
   -2.8552    0.5177    0.0000 C   0  0
   -2.2138   -0.6099    0.0000 O   0  0
   -0.2586    1.2625    0.0000 C   0  0  1  0  0  0
   -2.8552    1.2659    0.0000 C   0  0
    0.3828    0.1384    0.0000 O   0  0
    0.3862    1.6418    0.0000 C   0  0
   -3.5069    1.6418    0.0000 O   0  0
    1.0310    1.2659    0.0000 C   0  0
    0.3862    2.3901    0.0000 C   0  0
    1.6793    1.6384    0.0000 C   0  0
    1.0345    2.7591    0.0000 C   0  0
    1.6793    2.3866    0.0000 C   0  0
    2.3241    1.2659    0.0000 O   0  0
    2.3241    2.7660    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
 11 14  1  6
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
  7 11  1  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C05906

> <Synonyms>
Leucocyanidin
 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
 3,3',4,4',5,7-Flavanhexol
 3,4-Cyanidiol
 Leucoanthocyanidol
 Leucocianidol
 Leucocyanidol
 Leukocyanidine
 Procyanidol
 Resivit
 2,3-trans-3,4-cis-Leucocyanidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucocyanidin

> <Canonical_Smiles>
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <MMDid>
3702

> <Molecular_Formula>
C15H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.073955

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    1.6279   -9.4198    0.0000 C   0  0
    1.6245  -10.1681    0.0000 C   0  0
    2.2762   -9.0474    0.0000 O   0  0
    0.9762   -9.0440    0.0000 C   0  0
    2.2693  -10.5474    0.0000 C   0  0
    0.9762  -10.5440    0.0000 C   0  0
    2.9245   -9.4267    0.0000 C   0  0  1  0  0  0
    0.3279   -9.4198    0.0000 C   0  0
    2.9210  -10.1750    0.0000 C   0  0
    2.2658  -11.2957    0.0000 O   0  0
    0.3279  -10.1681    0.0000 C   0  0
    0.9693  -11.2957    0.0000 O   0  0
    3.5693   -9.0440    0.0000 C   0  0
   -0.3238   -9.0440    0.0000 O   0  0
    4.2141   -9.4198    0.0000 C   0  0
    3.5693   -8.2991    0.0000 C   0  0
    4.8624   -9.0474    0.0000 C   0  0
    4.2176   -7.9267    0.0000 C   0  0
    4.8658   -8.3026    0.0000 C   0  0
    5.5072   -9.4198    0.0000 O   0  0
    5.5072   -7.9198    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  6
  8 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
  7  9  1  0
  8 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C05907

> <Synonyms>
Luteoforol
 3-Deoxyleucocyanidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteoforol

> <Canonical_Smiles>
OC1C[C@H](Oc2cc(O)cc(O)c12)c3ccc(O)c(O)c3

> <MMDid>
3703

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.1621   -0.0966    0.0000 C   0  0
    0.8759    0.3172    0.0000 C   0  0
   -0.5483    0.3172    0.0000 O   0  3
    0.1586   -0.9207    0.0000 C   0  0
    0.8759    1.1414    0.0000 C   0  0
    1.5931   -0.0966    0.0000 C   0  0
   -1.2655   -0.0897    0.0000 C   0  0
   -0.5586   -1.3310    0.0000 C   0  0
    0.8724   -1.3379    0.0000 O   0  0
    1.5931    1.5552    0.0000 C   0  0
    2.3034    0.3172    0.0000 C   0  0
   -1.2690   -0.9172    0.0000 C   0  0
   -1.9793    0.3207    0.0000 C   0  0
    2.3034    1.1414    0.0000 C   0  0
    1.5931    2.3793    0.0000 O   0  0
    3.0207   -0.0931    0.0000 O   0  0
   -1.9793   -1.3276    0.0000 C   0  0
   -2.6931   -0.0897    0.0000 C   0  0
    3.0207    1.5552    0.0000 O   0  0
   -2.6931   -0.9172    0.0000 C   0  0
   -1.9759   -2.1517    0.0000 O   0  0
   -3.4103    0.3207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
 10 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
  8 12  1  0
 11 14  1  0
 18 20  2  0
M  CHG  1   3   1
M  END
> <Source_Id>
C05908
HMDB03074
LMPK12010001

> <Synonyms>
Delphinidin
 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride
 Chlorure de 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium
 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid
 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride
 3,3',4',5,5',7-Hexahydroxyflavylium chloride
 Delfinidol chloride
 Delphinidin chloride
 Delphinidine
 Delphinidol
 Ephdine
 IdB 1056
Delphinidin
LMPK12010001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Delphinidin

> <Canonical_Smiles>
Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3

> <MMDid>
3704

> <Molecular_Formula>
C15H11O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
303.051029

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   -2.6033    0.7951    0.0000 C   0  0
   -2.6068   -0.0358    0.0000 C   0  0
   -1.8807    1.2016    0.0000 O   0  0
   -3.3182    1.2051    0.0000 C   0  0
   -1.8876   -0.4568    0.0000 C   0  0  1  0  0  0
   -3.3182   -0.4533    0.0000 C   0  0
   -1.1658    0.7883    0.0000 C   0  0  1  0  0  0
   -4.0408    0.7951    0.0000 C   0  0
   -1.1693   -0.0427    0.0000 C   0  0  1  0  0  0
   -1.8945   -1.2807    0.0000 O   0  0
   -4.0408   -0.0358    0.0000 C   0  0
   -3.3286   -1.2807    0.0000 O   0  0
   -0.4536    1.2051    0.0000 C   0  0
   -4.7557    1.2051    0.0000 O   0  0
   -0.4570   -0.4568    0.0000 O   0  0
    0.2613    0.7951    0.0000 C   0  0
   -0.4501    2.0324    0.0000 C   0  0
    0.9805    1.2016    0.0000 C   0  0
    0.2648    2.4466    0.0000 C   0  0
    0.9805    2.0290    0.0000 C   0  0
    1.6885    0.7951    0.0000 O   0  0
    0.2579    3.2775    0.0000 O   0  0
    1.6885    2.4535    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  7  9  1  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C05909

> <Synonyms>
Leucodelphinidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucodelphinidin

> <Canonical_Smiles>
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3

> <MMDid>
3705

> <Molecular_Formula>
C15H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.06887

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -1.9424   -2.9876    0.0000 C   0  0
   -1.9424   -2.1773    0.0000 C   0  0
   -1.2217   -3.4014    0.0000 C   0  0
   -2.6527   -3.4083    0.0000 C   0  0
   -1.2286   -1.7635    0.0000 O   0  0
   -2.6596   -1.7704    0.0000 C   0  0
   -0.5044   -2.9807    0.0000 C   0  0
   -1.2182   -4.2324    0.0000 O   0  0
   -3.3803   -3.0221    0.0000 C   0  0
   -2.6527   -4.2393    0.0000 O   0  0
   -0.5044   -2.1531    0.0000 C   0  0  1  0  0  0
   -3.3906   -2.1842    0.0000 C   0  0
    0.1783   -1.7462    0.0000 C   0  0
   -4.1044   -1.7807    0.0000 O   0  0
    0.1783   -0.9290    0.0000 C   0  0
    0.9025   -2.1428    0.0000 C   0  0
    0.9128   -0.5014    0.0000 C   0  0
    1.6197   -1.7324    0.0000 C   0  0
    1.6301   -0.9152    0.0000 C   0  0
    0.8887    0.3296    0.0000 O   0  0
    2.3301   -2.1497    0.0000 O   0  0
    2.3473   -0.4945    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  6
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
  7 11  1  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C05911

> <Synonyms>
Pentahydroxyflavanone
 Dihydrotricetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pentahydroxyflavanone

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3cc(O)c(O)c(O)c3

> <MMDid>
3706

> <Molecular_Formula>
C15H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.058305

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
    9.4626  -10.2290    0.0000 C   0  0
   10.1350  -10.7152    0.0000 C   0  0
    8.7488  -10.6428    0.0000 C   0  0
    9.7109   -9.4359    0.0000 N   0  0
   10.8109  -10.2221    0.0000 C   0  0
   10.1385  -11.5393    0.0000 C   0  0
    8.0350  -10.2324    0.0000 C   0  0
   10.5523   -9.4221    0.0000 C   0  0
   11.5971  -10.4738    0.0000 C   0  0
    7.3661  -10.7186    0.0000 C   0  0
    7.8316   -9.4152    0.0000 N   0  0
   10.9661   -8.7014    0.0000 C   0  0
    6.6902  -10.2255    0.0000 C   0  0
    7.3661  -11.5428    0.0000 C   0  0
    6.9523   -9.4324    0.0000 C   0  0
   10.5454   -7.9807    0.0000 C   0  0
    5.9040  -10.4773    0.0000 C   0  0
    6.6557  -11.9566    0.0000 C   0  0
    6.5350   -8.7049    0.0000 C   0  0
   10.7971   -7.1911    0.0000 C   0  0
    9.7109   -7.9807    0.0000 N   0  0
    6.6557  -12.7807    0.0000 C   0  0
    6.9557   -7.9876    0.0000 C   0  0  2  0  0  0
   10.1247   -6.7117    0.0000 C   0  0  2  0  0  0
   11.5799   -6.9324    0.0000 C   0  0
    9.4661   -7.1911    0.0000 C   0  0
    5.9419  -13.1945    0.0000 O   0  0
    7.3695  -13.1911    0.0000 O   0  0
    6.7040   -7.1980    0.0000 C   0  0
    7.7867   -7.9876    0.0000 N   0  0
   10.1247   -5.8842    0.0000 C   0  0
   12.1971   -7.4842    0.0000 C   0  0
    8.9902   -6.5842    0.0000 O   0  0
    7.3730   -6.7152    0.0000 C   0  0
    5.9247   -6.9359    0.0000 C   0  0
    8.0385   -7.1980    0.0000 C   0  0
    7.3764   -5.8876    0.0000 C   0  0
    8.4936   -6.5566    0.0000 O   0  0
    8.0936   -5.4807    0.0000 C   0  0
   10.8548  -11.9488    0.0000 C   0  0
   10.8583  -12.7738    0.0000 C   0  0
   11.5745  -13.1832    0.0000 O   0  0
   10.1455  -13.1893    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 23 19  1  6
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  1  6
 25 32  1  0
 26 33  2  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  2  0
  5  8  2  0
 13 15  1  0
 24 26  1  0
 34 36  1  0
  6 40  1  0
  1  2  2  0
 40 41  1  0
  1  3  1  0
 41 42  2  0
  1  4  1  0
 41 43  1  0
  2  5  1  0
M  END
> <Source_Id>
C05912

> <Synonyms>
(3Z)-Phycoerythrobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-Phycoerythrobilin

> <Canonical_Smiles>
C\C=C\1/C(/NC([C@@H]1C)=O)=C/c2[nH]c(\C=C\3/N=C(C[C@H]4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
3707

> <Molecular_Formula>
C33H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.279136

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
    9.3793   -7.0624    0.0000 C   0  0
   10.0517   -7.5486    0.0000 C   0  0
    8.6655   -7.4762    0.0000 C   0  0
    9.6276   -6.2693    0.0000 N   0  0
   10.7276   -7.0555    0.0000 C   0  0
   10.0552   -8.3727    0.0000 C   0  0
    7.9517   -7.0658    0.0000 C   0  0
   10.4690   -6.2555    0.0000 C   0  0
   11.5138   -7.3072    0.0000 C   0  0
    7.2828   -7.5520    0.0000 C   0  0
    7.7483   -6.2486    0.0000 N   0  0
   10.8828   -5.5348    0.0000 C   0  0
    6.6069   -7.0589    0.0000 C   0  0
    7.2828   -8.3762    0.0000 C   0  0
    6.8690   -6.2658    0.0000 C   0  0
   10.4621   -4.8141    0.0000 C   0  0
    5.8207   -7.3107    0.0000 C   0  0
    6.5724   -8.7900    0.0000 C   0  0
    6.4517   -5.5383    0.0000 C   0  0
   10.7138   -4.0245    0.0000 C   0  0
    9.6276   -4.8141    0.0000 N   0  0
    6.5724   -9.6141    0.0000 C   0  0
    6.8724   -4.8210    0.0000 C   0  0
   10.0414   -3.5451    0.0000 C   0  0  2  0  0  0
   11.4966   -3.7658    0.0000 C   0  0
    9.3828   -4.0245    0.0000 C   0  0
    5.8586  -10.0279    0.0000 O   0  0
    7.2862  -10.0245    0.0000 O   0  0
    6.6207   -4.0314    0.0000 C   0  0
    7.7034   -4.8210    0.0000 N   0  0
   10.0414   -2.7176    0.0000 C   0  0
   12.1138   -4.3176    0.0000 C   0  0
    8.9069   -3.4176    0.0000 O   0  0
    7.2897   -3.5486    0.0000 C   0  0
    5.8414   -3.7693    0.0000 C   0  0
    7.9552   -4.0314    0.0000 C   0  0
    7.2931   -2.7210    0.0000 C   0  0
    8.4103   -3.3900    0.0000 O   0  0
    8.0103   -2.3141    0.0000 C   0  0
   10.7714   -8.7821    0.0000 C   0  0
   10.7749   -9.6071    0.0000 C   0  0
   11.4911  -10.0166    0.0000 O   0  0
   10.0622  -10.0227    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  1  6
 25 32  1  0
 26 33  2  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  2  0
  5  8  2  0
 13 15  1  0
 24 26  1  0
 34 36  1  0
  6 40  1  0
  1  2  2  0
 40 41  1  0
  1  3  1  0
 41 42  2  0
  1  4  1  0
 41 43  1  0
M  END
> <Source_Id>
C05913

> <Synonyms>
(3Z)-Phytochromobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-Phytochromobilin

> <Canonical_Smiles>
C\C=C\1/C(/NC([C@@H]1C)=O)=C/c2[nH]c(\C=C\3/N=C(\C=C\4/NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
3708

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -1.7793   -0.1241    0.0000 C   0  0
   -2.4310    0.2517    0.0000 C   0  0
   -1.7793   -0.8759    0.0000 C   0  0
   -1.1379    0.2552    0.0000 C   0  0
   -3.0793   -0.1241    0.0000 C   0  0
   -3.0828    0.6241    0.0000 C   0  0
   -1.7897    0.6310    0.0000 C   0  0
   -2.4310   -1.2483    0.0000 C   0  0
   -1.1379   -1.2483    0.0000 C   0  0
   -0.4897   -0.1103    0.0000 C   0  0
   -3.0793   -0.8759    0.0000 C   0  0
    0.1517    0.2690    0.0000 C   0  0
    0.8034   -0.1000    0.0000 C   0  0
    0.1483    1.0172    0.0000 C   0  0
    1.4448    0.2793    0.0000 C   0  0
    2.0966   -0.0862    0.0000 C   0  0
    2.7414    0.2931    0.0000 C   0  0
    3.3862   -0.0828    0.0000 C   0  0
    2.7379    1.0414    0.0000 C   0  0
    4.0310    0.2966    0.0000 C   0  0
    4.6793   -0.0793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
  8 11  2  0
M  END
> <Source_Id>
C05918
LMPR01090006

> <Synonyms>
all-trans-Dehydroretinal
 Dehydroretinaldehyde
 Dehydroretinaldehyd
 (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- 2,4,6,8-nonatetraenal
 alpha-Retinene
 3,4-Didehydroretinal
 3-Dehydroretinal
 all-trans-3-Dehydroretinal
 3-Dehydroretinaldehyde
 all-trans-3,4-Dehydroretinal
 Dehydroretinal
 Retinene 2
 trans-3-Dehydroretinal
 Vitamin A2 aldehyde
LMPR01090006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
all-trans-Dehydroretinal

> <Canonical_Smiles>
C\C(=C/C=O)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C

> <MMDid>
3709

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -1.4724    0.3034    0.0000 C   0  0
   -2.1207    0.6793    0.0000 C   0  0
   -1.4724   -0.4448    0.0000 C   0  0
   -0.8276    0.6828    0.0000 C   0  0
   -2.7724    0.3034    0.0000 C   0  0
   -2.7759    1.0552    0.0000 C   0  0
   -1.4793    1.0586    0.0000 C   0  0
   -2.1207   -0.8207    0.0000 C   0  0
   -0.8276   -0.8207    0.0000 C   0  0
   -0.1793    0.3172    0.0000 C   0  0
   -2.7724   -0.4448    0.0000 C   0  0
    0.4621    0.6966    0.0000 C   0  0
    1.1138    0.3310    0.0000 C   0  0
    0.4586    1.4483    0.0000 C   0  0
    1.7552    0.7103    0.0000 C   0  0
    2.4035    0.3414    0.0000 C   0  0
    2.4000   -0.4069    0.0000 C   0  0
    3.0448   -0.7828    0.0000 C   0  0
    1.7483   -0.7793    0.0000 C   0  0
    3.0414   -1.5310    0.0000 C   0  0
    2.3931   -1.9035    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
  8 11  2  0
M  END
> <Source_Id>
C05919
LMPR01090007

> <Synonyms>
11-cis-Dehydroretinal
LMPR01090007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11-cis-Dehydroretinal

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C=C/C1=C(C)C=CCC1(C)C

> <MMDid>
3710

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    4.1207    0.4966    0.0000 N   0  0
    3.4069    0.7310    0.0000 C   0  0
    3.6414   -0.7448    0.0000 C   0  0  2  0  0  0
    4.5621    1.1035    0.0000 C   0  0
    3.4103    1.4793    0.0000 C   0  0
    2.7621    0.3552    0.0000 N   0  0
    3.0345   -0.3034    0.0000 O   0  0
    3.4069   -1.4586    0.0000 C   0  0  1  0  0  0
    4.1241    1.7069    0.0000 N   0  0
    2.7621    1.8552    0.0000 C   0  0
    2.1138    0.7276    0.0000 C   0  0
    2.4276   -0.7448    0.0000 C   0  0  1  0  0  0
    2.6586   -1.4586    0.0000 C   0  0  1  0  0  0
    3.5966   -2.1793    0.0000 O   0  0
    2.1138    1.4793    0.0000 N   0  0
    2.7552    2.6034    0.0000 N   0  0
    1.8897   -0.2103    0.0000 C   0  0
    2.4586   -2.1793    0.0000 O   0  0
    1.1069   -0.4931    0.0000 O   0  0
    0.3586   -0.4931    0.0000 P   0  0
   -0.3931   -0.4931    0.0000 O   0  0
    0.3552    0.2586    0.0000 O   0  0
    0.3552   -1.2414    0.0000 O   0  0
   -1.0414   -0.8621    0.0000 C   0  0
   -1.6862   -0.4862    0.0000 C   0  0
   -1.0448   -1.6138    0.0000 O   0  0
   -2.3379   -0.8586    0.0000 C   0  0
   -2.9828   -0.4828    0.0000 C   0  0
   -3.6345   -0.8552    0.0000 C   0  0
   -4.2759   -0.4828    0.0000 C   0  0  1  0  0  0
   -4.2724    0.2690    0.0000 C   0  0
   -4.9276   -0.8552    0.0000 S   0  0
   -5.5724    0.2759    0.0000 C   0  0
   -4.2586    1.0345    0.0000 N   0  0
   -5.5759   -0.4759    0.0000 C   0  0
   -5.5724    1.0345    0.0000 N   0  0
   -4.9138    1.4138    0.0000 C   0  0
   -4.9207    2.1621    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  6
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 37 38  2  0
  5  9  1  0
 11 15  2  0
 12 13  1  0
 33 35  1  0
 36 37  1  0
M  END
> <Source_Id>
C05921
HMDB04220

> <Synonyms>
Biotinyl-5'-AMP
Biotinyl-5'-AMP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Biotinyl-5'-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]4SCC5NC(=O)NC45)[C@@H](O)[C@H]3O

> <MMDid>
3711

> <Molecular_Formula>
C20H28N7O9PS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.140686

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   41.8544  -19.0625    0.0000 C   0  0
   41.8544  -17.6760    0.0000 C   0  0
   40.6659  -19.7589    0.0000 N   0  0
   43.0619  -19.7589    0.0000 N   0  0
   43.0619  -16.9794    0.0000 C   0  0
   40.6659  -16.9731    0.0000 N   0  0
   39.7778  -21.2924    0.0000 C   0  0  2  0  0  0
   44.2632  -19.0625    0.0000 C   0  0
   44.2632  -17.6760    0.0000 N   0  0
   43.0747  -15.5929    0.0000 O   0  0
   39.4711  -17.6695    0.0000 C   0  0
   38.6532  -20.4745    0.0000 O   0  0
   39.3433  -22.6150    0.0000 C   0  0  1  0  0  0
   45.4708  -19.7526    0.0000 N   0  0
   38.2698  -16.9667    0.0000 O   0  0
   37.5287  -21.2924    0.0000 C   0  0  1  0  0  0
   37.9567  -22.6150    0.0000 C   0  0  1  0  0  0
   40.0270  -23.8098    0.0000 O   0  0
   36.8194  -20.0848    0.0000 C   0  0
   37.2476  -23.8098    0.0000 O   0  0
   35.4330  -20.0848    0.0000 O   0  0
   34.0399  -20.0783    0.0000 P   0  0
   32.6536  -20.0655    0.0000 O   0  0
   34.0336  -18.6854    0.0000 O   0  0
   34.0336  -21.4649    0.0000 O   0  0
   31.2605  -20.0592    0.0000 P   0  0
   29.8742  -20.0527    0.0000 O   0  0
   31.2542  -18.6727    0.0000 O   0  0
   31.2542  -21.4521    0.0000 O   0  0
   28.4811  -20.0464    0.0000 P   0  0
   27.0947  -20.0464    0.0000 O   0  0
   28.4748  -18.6536    0.0000 O   0  0
   28.4748  -21.4330    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  3  1  1
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  1
 17 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  2  0
  8  9  1  0
 16 17  1  0
M  END
> <Source_Id>
C05922

> <Synonyms>
Formamidopyrimidine nucleoside triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formamidopyrimidine nucleoside triphosphate

> <Canonical_Smiles>
NC1=NC(=C(NC=O)C(=O)N1)N[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
3712

> <Molecular_Formula>
C10H18N5O15P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.001231

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
    1.7345   -0.7828    0.0000 C   0  0  1  0  0  0
    1.0690   -0.3000    0.0000 O   0  0
    2.2586    0.1276    0.0000 N   0  0
    1.4828   -1.5586    0.0000 C   0  0  1  0  0  0
    0.4103   -0.7828    0.0000 C   0  0  1  0  0  0
    2.9690    0.5345    0.0000 C   0  0
    0.6621   -1.5586    0.0000 C   0  0  1  0  0  0
    1.8828   -2.2724    0.0000 O   0  0
   -0.0103   -0.0655    0.0000 C   0  0
    2.9690    1.3552    0.0000 C   0  0
    3.6724    0.1276    0.0000 N   0  0
    0.2414   -2.2724    0.0000 O   0  0
   -0.8310   -0.0655    0.0000 O   0  0
    3.6724    1.7690    0.0000 C   0  0
    2.2552    1.7690    0.0000 N   0  0
    4.3862    0.5345    0.0000 C   0  0
   -1.6517   -0.0621    0.0000 P   0  0
    4.3862    1.3552    0.0000 N   0  0
    3.6793    2.5828    0.0000 O   0  0
    5.0966    0.1310    0.0000 N   0  0
   -2.4690   -0.0586    0.0000 O   0  0
   -1.6552    0.7621    0.0000 O   0  0
   -1.6552   -0.8828    0.0000 O   0  0
   -3.2897   -0.0517    0.0000 P   0  0
   -4.1103   -0.0483    0.0000 O   0  0
   -3.2931    0.7690    0.0000 O   0  0
   -3.2931   -0.8759    0.0000 O   0  0
   -4.9310   -0.0448    0.0000 P   0  0
   -5.7517   -0.0448    0.0000 O   0  0
   -4.9345    0.7793    0.0000 O   0  0
   -4.9345   -0.8655    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  1
  6 10  2  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  5  7  1  0
 16 18  1  0
M  END
> <Source_Id>
C05923

> <Synonyms>
2,5-Diaminopyrimidine nucleoside triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Diaminopyrimidine nucleoside triphosphate

> <Canonical_Smiles>
NC1=NC(=C(N)C(=O)N1)N[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
3713

> <Molecular_Formula>
C9H18N5O14P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.006316

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    5.2658  -11.0897    0.0000 S   0  0
    6.6711  -11.9210    0.0000 S   0  0
    5.2589  -11.8961    0.0000 C   0  0
    5.9654  -12.3211    0.0000 C   0  0
    4.5608  -12.3177    0.0000 C   0  0
    5.9585  -13.1421    0.0000 C   0  0
    4.5573  -13.1387    0.0000 C   0  0
    3.8356  -11.8927    0.0000 N   0  0
    6.6573  -13.5518    0.0000 C   0  0
    3.8287  -13.5388    0.0000 N   0  0
    3.1340  -12.3108    0.0000 C   0  0
    7.3699  -13.1559    0.0000 O   0  0
    3.1306  -13.1318    0.0000 C   0  0
    2.4241  -11.8892    0.0000 C   0  0
    8.0917  -13.5691    0.0000 P   0  0
    2.4241  -13.5353    0.0000 N   0  0
    1.7142  -12.3108    0.0000 N   0  0
    2.4172  -11.0793    0.0000 O   0  0
    8.5014  -12.8676    0.0000 O   0  0
    8.7940  -14.0011    0.0000 O   0  0
    7.5583  -14.4177    0.0000 O   0  0
    1.7142  -13.1318    0.0000 C   0  0
    1.0093  -13.5319    0.0000 N   0  0
    5.2433  -13.5477    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 22 23  1  0
  3  4  2  0
 11 13  2  0
 17 22  1  0
  6 24  1  0
 24  7  1  0
M  END
> <Source_Id>
C05924
HMDB02206

> <Synonyms>
Molybdopterin
Molybdopterin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Molybdopterin

> <Canonical_Smiles>
NC1=NC2=C(NC3C(N2)OC(COP(=O)(O)O)C(=C3S)S)C(=O)N1

> <MMDid>
3714

> <Molecular_Formula>
C10H14N5O6PS2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.012314

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    7.2915  -11.9089    0.0000 C   0  0
    7.2915  -11.0738    0.0000 C   0  0
    6.5766  -12.3223    0.0000 N   0  0
    8.0141  -12.3223    0.0000 C   0  0
    6.5766  -10.6639    0.0000 N   0  0
    8.0141  -10.6639    0.0000 N   0  0
    5.8574  -11.9089    0.0000 C   0  0
    8.7290  -11.9089    0.0000 N   0  0
    8.0030  -13.1497    0.0000 O   0  0
    5.8574  -11.0738    0.0000 C   0  0
    8.7290  -11.0738    0.0000 C   0  0
    5.1349  -12.3189    0.0000 C   0  0
    9.4447  -10.6605    0.0000 N   0  0
    4.4165  -11.9013    0.0000 C   0  0
    5.1315  -13.1462    0.0000 O   0  0
    3.6974  -12.3120    0.0000 C   0  0
    4.4130  -11.0704    0.0000 O   0  0
    3.6940  -13.1428    0.0000 O   0  0
    2.8630  -13.1428    0.0000 P   0  0
    2.0357  -13.1393    0.0000 O   0  0
    2.8596  -12.3120    0.0000 O   0  0
    2.8596  -13.9703    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C05925
DIHYDRONEOPTERIN-P

> <Synonyms>
Dihydroneopterin phosphate
 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate
dihydroneopterin phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydroneopterin phosphate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CN2)C(O)C(O)COP(=O)(O)O)C(=O)N1

> <MMDid>
3715

> <Molecular_Formula>
C9H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.063087

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   35.0556  -21.0934    0.0000 C   0  0
   35.0622  -19.6912    0.0000 C   0  0
   36.2713  -21.8074    0.0000 N   0  0
   33.8400  -21.8009    0.0000 N   0  0
   36.2842  -18.9965    0.0000 N   0  0
   33.8400  -18.9900    0.0000 C   0  0
   37.4935  -21.1128    0.0000 C   0  0
   32.6178  -21.0999    0.0000 C   0  0
   37.5000  -19.7041    0.0000 C   0  0
   32.6178  -19.6912    0.0000 N   0  0
   33.8271  -17.5878    0.0000 O   0  0
   31.4085  -21.7946    0.0000 N   0  0
   38.7091  -19.0094    0.0000 C   0  0  1  0  0  0
   39.9121  -19.7106    0.0000 C   0  0  2  0  0  0
   38.6962  -17.6136    0.0000 O   0  0
   39.9056  -21.1128    0.0000 C   0  0
   41.1149  -19.0029    0.0000 O   0  0
   41.0570  -21.8009    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 14 17  1  1
 16 18  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C05926

> <Synonyms>
Neopterin
 [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one
 [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one
 [S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on
 6-(D-erythro-1,2,3-Trihydroxypropyl)pterin
 6-D-erythro-Neopterin
 D-erythro-Neopterin
 D-Neopterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neopterin

> <Canonical_Smiles>
NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@@H](O)CO

> <MMDid>
3716

> <Molecular_Formula>
C9H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.081105

$$$$

  SciTegic01210910582D

 53 56  0  0  1  0            999 V2000
    2.4566   -7.4284    0.0000 C   0  0
    2.4566   -8.2669    0.0000 C   0  0
    3.1818   -7.0074    0.0000 N   0  0
    1.7315   -7.0185    0.0000 C   0  0
    3.1893   -8.6810    0.0000 N   0  0
    1.7315   -8.6845    0.0000 N   0  0
    3.9103   -7.4284    0.0000 C   0  0
    1.0285   -7.4284    0.0000 N   0  0
    1.7315   -6.1945    0.0000 O   0  0
    3.9180   -8.2669    0.0000 C   0  0  2  0  0  0
    1.0285   -8.2669    0.0000 C   0  0
    4.6210   -7.0109    0.0000 C   0  0  2  0  0  0
    4.6320   -8.6734    0.0000 C   0  0
    0.3280   -8.6699    0.0000 N   0  0
    5.3350   -7.4174    0.0000 N   0  0
    4.6355   -6.2091    0.0000 C   0  0
    6.0516   -7.0115    0.0000 C   0  0
    6.0516   -6.1841    0.0000 C   0  0
    6.7581   -7.4324    0.0000 C   0  0
    6.7581   -5.7699    0.0000 C   0  0
    7.4832   -7.0115    0.0000 C   0  0
    7.4832   -6.1841    0.0000 C   0  0
    8.2014   -5.7699    0.0000 C   0  0
    8.9113   -6.1764    0.0000 C   0  0  1  0  0  0
    9.6220   -5.7665    0.0000 C   0  0  1  0  0  0
    8.9113   -7.0004    0.0000 O   0  0
   10.3361   -6.1764    0.0000 C   0  0  1  0  0  0
    9.6220   -4.9426    0.0000 O   0  0
   11.0536   -5.7665    0.0000 C   0  0
   10.3395   -6.9970    0.0000 O   0  0
   11.7642   -6.1730    0.0000 O   0  0
   12.5440   -5.9165    0.0000 C   0  0  1  0  0  0
   13.2145   -6.3962    0.0000 O   0  0
   12.8004   -5.1367    0.0000 C   0  0  1  0  0  0
   13.8733   -5.9199    0.0000 C   0  0  1  0  0  0
   13.6279   -5.1402    0.0000 C   0  0  1  0  0  0
   12.3172   -4.4628    0.0000 O   0  0
   14.6496   -6.1764    0.0000 C   0  0
   14.1152   -4.4628    0.0000 O   0  0
   14.8259   -6.9859    0.0000 O   0  0
   15.6422   -6.9859    0.0000 P   0  0
   16.4697   -6.9859    0.0000 O   0  0
   15.6422   -6.1620    0.0000 O   0  0
   15.6422   -7.8099    0.0000 O   0  0
   17.2536   -7.2458    0.0000 C   0  0  1  0  0  0
   17.4181   -8.0553    0.0000 C   0  0
   17.8689   -6.7039    0.0000 C   0  0
   16.8029   -8.5973    0.0000 C   0  0
   18.6561   -6.9603    0.0000 O   0  0
   17.7036   -5.8909    0.0000 O   0  0
   16.9681   -9.4026    0.0000 C   0  0
   16.3487   -9.9556    0.0000 O   0  0
   17.7478   -9.6667    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  6
 11 14  1  0
 12 15  1  0
 12 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 25 27  1  0
 25 28  1  6
 27 29  1  0
 27 30  1  1
 29 31  1  0
 32 31  1  6
 32 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  6
 35 38  1  1
 36 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 45 47  1  6
 46 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 51 53  2  0
  7 10  1  0
  8 11  1  0
 21 22  2  0
 35 36  1  0
M  END
> <Source_Id>
C05927

> <Synonyms>
7,8-Dihydromethanopterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-Dihydromethanopterin

> <Canonical_Smiles>
C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)C3=NC4=C(N[C@H]3C)N=C(N)NC4=O

> <MMDid>
3717

> <Molecular_Formula>
C30H43N6O16P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.247321

$$$$

  SciTegic01210910582D

 43 45  0  0  0  0            999 V2000
   -4.3759   -0.4034    0.0000 C   0  0
   -4.3724   -1.1138    0.0000 C   0  0
   -3.7621   -0.0483    0.0000 N   0  0
   -4.9862   -0.0517    0.0000 C   0  0
   -3.7552   -1.4655    0.0000 N   0  0
   -4.9862   -1.4690    0.0000 N   0  0
   -3.1483   -0.4000    0.0000 C   0  0
   -5.6000   -0.4034    0.0000 N   0  0
   -4.9931    0.6586    0.0000 O   0  0
   -3.1414   -1.1069    0.0000 C   0  0
   -5.6000   -1.1138    0.0000 C   0  0
   -2.5414   -0.0448    0.0000 C   0  0
   -6.2103   -1.4690    0.0000 N   0  0
   -1.9241   -0.4000    0.0000 N   0  0
   -1.3172   -0.0414    0.0000 C   0  0
   -1.9310   -1.1069    0.0000 C   0  0
   -1.3172    0.6655    0.0000 C   0  0
   -0.7000   -0.3931    0.0000 C   0  0
   -1.3172   -1.4621    0.0000 O   0  0
   -0.7069    1.0241    0.0000 C   0  0
   -0.0897   -0.0345    0.0000 C   0  0
   -0.0931    0.6759    0.0000 C   0  0
    0.5138    1.0241    0.0000 C   0  0
    1.1276    0.6759    0.0000 N   0  0
    0.5103    1.7345    0.0000 O   0  0
    1.7414    1.0276    0.0000 C   0  0
    2.3517    0.6793    0.0000 C   0  0
    1.7345    1.7379    0.0000 C   0  0
    2.3724   -0.0241    0.0000 C   0  0
    2.3483    2.0897    0.0000 O   0  0
    1.1207    2.0862    0.0000 O   0  0
    2.9862   -0.3655    0.0000 C   0  0
    3.5966   -0.0034    0.0000 N   0  0
    2.9931   -1.0724    0.0000 O   0  0
    4.2103   -0.3517    0.0000 C   0  0
    4.8276   -0.0034    0.0000 C   0  0
    4.2069   -1.0621    0.0000 C   0  0
    4.8379    0.7000    0.0000 C   0  0
    4.8172   -1.4172    0.0000 O   0  0
    3.5931   -1.4138    0.0000 O   0  0
    5.4586    1.0379    0.0000 C   0  0
    6.0655    0.6759    0.0000 O   0  0
    5.4655    1.7483    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
  7 10  1  0
  8 11  1  0
 21 22  1  0
M  END
> <Source_Id>
C05928

> <Synonyms>
10-Formyltetrahydrofolyl L-glutamate
 10-Formyl-THF-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Formyltetrahydrofolyl L-glutamate

> <Canonical_Smiles>
NC1=NC2=C(NC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
3718

> <Molecular_Formula>
C25H30N8O10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.208492

$$$$

  SciTegic01210910582D

 52 54  0  0  0  0            999 V2000
   -4.7931   -0.4276    0.0000 C   0  0
   -4.7862   -0.9862    0.0000 C   0  0
   -4.3069   -0.1483    0.0000 N   0  0
   -5.2724   -0.1483    0.0000 C   0  0
   -4.3000   -1.2655    0.0000 N   0  0
   -5.2724   -1.2655    0.0000 N   0  0
   -3.8241   -0.4241    0.0000 C   0  0
   -5.7586   -0.4276    0.0000 N   0  0
   -5.2828    0.4103    0.0000 O   0  0
   -3.8241   -0.9828    0.0000 C   0  0
   -5.7586   -0.9862    0.0000 C   0  0
   -3.3448   -0.1448    0.0000 C   0  0
   -6.2379   -1.2655    0.0000 N   0  0
   -2.8621   -0.4241    0.0000 N   0  0
   -2.3759   -0.1414    0.0000 C   0  0
   -2.8621   -0.9828    0.0000 C   0  0
   -2.3793    0.4172    0.0000 C   0  0
   -1.8931   -0.4207    0.0000 C   0  0
   -2.3793   -1.2655    0.0000 O   0  0
   -1.8966    0.7000    0.0000 C   0  0
   -1.4069   -0.1345    0.0000 C   0  0
   -1.4103    0.4241    0.0000 C   0  0
   -0.9310    0.7000    0.0000 C   0  0
   -0.4483    0.4241    0.0000 N   0  0
   -0.9345    1.2621    0.0000 O   0  0
    0.0345    0.7034    0.0000 C   0  0
    0.5207    0.4276    0.0000 C   0  0
    0.0310    1.2621    0.0000 C   0  0
    0.5310   -0.1276    0.0000 C   0  0
    0.5138    1.5414    0.0000 O   0  0
   -0.4552    1.5414    0.0000 O   0  0
    1.0207   -0.3966    0.0000 C   0  0
    1.7655   -0.1103    0.0000 N   0  0
    1.0241   -0.9552    0.0000 O   0  0
    2.2517   -0.3897    0.0000 C   0  0
    2.7310   -0.1103    0.0000 C   0  0
    2.2448   -0.9483    0.0000 C   0  0
    2.7414    0.4414    0.0000 C   0  0
    2.7310   -1.2276    0.0000 O   0  0
    1.7621   -1.2207    0.0000 O   0  0
    3.2345    0.7138    0.0000 C   0  0
    4.0172    0.4345    0.0000 N   0  0
    3.2414    1.2724    0.0000 O   0  0
    4.5034    0.7103    0.0000 C   0  0
    4.9897    0.4345    0.0000 C   0  0
    4.5000    1.2690    0.0000 C   0  0
    5.0000   -0.1207    0.0000 C   0  0
    4.9793    1.5483    0.0000 O   0  0
    4.0138    1.5448    0.0000 O   0  0
    5.4897   -0.3897    0.0000 C   0  0
    6.0379   -0.0724    0.0000 O   0  0
    5.4931   -0.9517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  2  0
 47 50  1  0
 50 51  1  0
 50 52  2  0
  7 10  1  0
  8 11  1  0
 21 22  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9  33  35  36  37  38  39  40  41  43
M  SBL   1  2  32  41
M  SDI   1  4    1.2966   -0.5517    1.2966    0.0655
M  SDI   1  4    3.5000    0.9069    3.5000    0.2759
M  END
> <Source_Id>
C05929

> <Synonyms>
10-Formyltetrahydrofolylpolyglutamate
 10-Formyl-THF-polyglutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Formyltetrahydrofolylpolyglutamate

> <Canonical_Smiles>
NC1=NC2=C(NC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
3719

> <Molecular_Formula>
C30H37N9O13

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.251086

$$$$

  SciTegic01210910582D

 28 27  0  0  0  0            999 V2000
   -0.5103   -0.8483    0.0000 C   0  0
   -1.1621   -0.4759    0.0000 N   0  0
    0.1379   -0.4759    0.0000 C   0  0
   -0.5138   -1.6000    0.0000 C   0  0
   -2.1621   -0.8586    0.0000 C   0  0
    0.1552    0.2655    0.0000 C   0  0
    0.2069   -1.9966    0.0000 O   0  0
   -1.2103   -2.0448    0.0000 O   0  0
   -2.8172   -0.5000    0.0000 C   0  0
   -2.1552   -1.6103    0.0000 O   0  0
    0.8103    0.6276    0.0000 C   0  0
   -2.8310    0.2448    0.0000 C   0  0
    1.8552    0.2517    0.0000 N   0  0
    0.8172    1.3759    0.0000 O   0  0
   -3.4828    0.6138    0.0000 C   0  0
    2.5069    0.6241    0.0000 C   0  0
   -3.4862    1.3655    0.0000 C   0  0
   -4.1276    0.2379    0.0000 N   0  0
    3.1552    0.2517    0.0000 C   0  0
    2.5035    1.3724    0.0000 C   0  0
   -2.7897    1.7448    0.0000 O   0  0
   -4.1345    1.7345    0.0000 O   0  0
    3.1724   -0.4897    0.0000 C   0  0
    3.2517    1.7931    0.0000 O   0  0
    1.8517    1.7448    0.0000 O   0  0
    3.8276   -0.8517    0.0000 C   0  0
    4.4690   -0.4690    0.0000 O   0  0
    3.8345   -1.6035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 20 24  1  0
 20 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  9   1   2   3   4   6   7   8  11  14
M  SBL   1  2   4  12
M  SDI   1  4   -1.7793   -1.0621   -1.7793   -0.2310
M  SDI   1  4    1.1724    0.8690    1.1724    0.0379
M  END
> <Source_Id>
C05930

> <Synonyms>
Poly-L-glutamate
 Poly-gamma-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Poly-L-glutamate

> <Canonical_Smiles>
NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
3720

> <Molecular_Formula>
C15H23N3O10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.138347

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
    0.7966   -0.5966    0.0000 C   0  0  1  0  0  0
    0.8000    0.1552    0.0000 N   0  0
    0.1483   -0.9724    0.0000 C   0  0
    1.4448   -0.9655    0.0000 C   0  0
    0.8034    0.9034    0.0000 C   0  0
   -0.5000   -0.6000    0.0000 C   0  0
    2.0897   -0.5862    0.0000 O   0  0
    1.4414   -1.7172    0.0000 O   0  0
    0.1586    1.2793    0.0000 C   0  0
    1.4483    1.2828    0.0000 O   0  0
   -1.1448   -0.9759    0.0000 C   0  0
   -0.4897    0.9034    0.0000 C   0  0
   -1.7966   -0.6000    0.0000 O   0  0
   -1.1517   -1.7241    0.0000 O   0  0
   -1.1345    1.2793    0.0000 C   0  0
   -1.7793    0.9034    0.0000 O   0  0
   -1.1379    2.0276    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C05931

> <Synonyms>
N-Succinyl-L-glutamate
 (2S)-2-(3-Carboxypropanoylamino)pentanedioic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Succinyl-L-glutamate

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
3721

> <Molecular_Formula>
C9H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.069204

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    0.6828   -0.6345    0.0000 C   0  0  1  0  0  0
    0.6862    0.1172    0.0000 N   0  0
    0.0379   -1.0069    0.0000 C   0  0
    1.3345   -1.0035    0.0000 C   0  0
    0.6931    0.8655    0.0000 C   0  0
   -0.6138   -0.6379    0.0000 C   0  0
    1.9793   -0.6241    0.0000 O   0  0
    1.3276   -1.7552    0.0000 O   0  0
    0.0448    1.2414    0.0000 C   0  0
    1.3379    1.2448    0.0000 O   0  0
   -1.2586   -1.0138    0.0000 C   0  0
   -0.6000    0.8655    0.0000 C   0  0
   -1.2621   -1.7621    0.0000 O   0  0
   -1.2448    1.2414    0.0000 C   0  0
   -1.8931    0.8655    0.0000 O   0  0
   -1.2517    1.9931    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C05932
HMDB01180

> <Synonyms>
N-Succinyl-L-glutamate 5-semialdehyde
 (2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid
N2-Succinyl-L-glutamic acid 5-semialdehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Succinyl-L-glutamate 5-semialdehyde

> <Canonical_Smiles>
OC(=O)CCC(=O)N[C@@H](CCC=O)C(=O)O

> <MMDid>
3722

> <Molecular_Formula>
C9H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.074289

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   17.3451  -14.7585    0.0000 C   0  0
   18.0628  -15.1719    0.0000 C   0  0
   16.6233  -15.1829    0.0000 C   0  0
   18.7777  -14.7551    0.0000 C   0  0
   18.0559  -15.9952    0.0000 N   0  0
   15.9083  -14.7730    0.0000 C   0  0
   19.4996  -15.1684    0.0000 O   0  0
   18.7742  -13.9318    0.0000 O   0  0
   15.1906  -15.1898    0.0000 N   0  0
   14.4723  -14.7764    0.0000 C   0  0
   13.7573  -15.1829    0.0000 N   0  0
   14.4689  -13.9497    0.0000 N   0  0
   15.1807  -13.5334    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
M  END
> <Source_Id>
C05933

> <Synonyms>
N-(omega)-Hydroxyarginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(omega)-Hydroxyarginine

> <Canonical_Smiles>
NC(CCCN\C(=N/O)\N)C(=O)O

> <MMDid>
3723

> <Molecular_Formula>
C6H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.106591

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.1966   -0.1862    0.0000 C   0  0
   -0.4483    0.1862    0.0000 C   0  0  1  0  0  0
    0.8414    0.1862    0.0000 C   0  0  2  0  0  0
   -1.0966   -0.1862    0.0000 C   0  0
   -0.4552    0.9379    0.0000 N   0  0
    1.4862   -0.1862    0.0000 C   0  0
    0.8379    0.9379    0.0000 O   0  0
   -1.7448    0.1862    0.0000 O   0  0
   -1.1000   -0.9379    0.0000 O   0  0
    1.4828   -0.9379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  2  0
  6 10  2  0
M  END
> <Source_Id>
C05938
HMDB06556

> <Synonyms>
L-4-Hydroxyglutamate semialdehyde
L-4-Hydroxyglutamate semialdehyde

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-4-Hydroxyglutamate semialdehyde

> <Canonical_Smiles>
N[C@@H](C[C@@H](O)C=O)C(=O)O

> <MMDid>
3724

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
    2.0035    0.2103    0.0000 C   0  0  2  0  0  0
    1.3276   -0.2655    0.0000 N   0  0
    2.6690   -0.2862    0.0000 C   0  0
    2.0000    1.0379    0.0000 C   0  0
    0.6172    0.1483    0.0000 N   0  0
    1.5724   -1.0586    0.0000 C   0  0
    2.4000   -1.0724    0.0000 C   0  0
    2.7138    1.4448    0.0000 O   0  0
    1.2793    1.4552    0.0000 O   0  0
   -0.0931   -0.2690    0.0000 C   0  0
   -0.8069    0.1414    0.0000 C   0  0
   -0.0966   -1.1000    0.0000 O   0  0
   -1.5241   -0.2690    0.0000 C   0  0
   -2.2379    0.1414    0.0000 C   0  0  1  0  0  0
   -2.9552   -0.2690    0.0000 C   0  0
   -2.2414    0.9724    0.0000 N   0  0
   -3.6724    0.1414    0.0000 O   0  0
   -2.9586   -1.1000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 15 18  2  0
  6  7  1  0
M  END
> <Source_Id>
C05939

> <Synonyms>
Linatine
 N-(gamma-L-Glutamyl)amino-D-proline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linatine

> <Canonical_Smiles>
N[C@@H](CCC(=O)NN1CCC[C@@H]1C(=O)O)C(=O)O

> <MMDid>
3725

> <Molecular_Formula>
C10H17N3O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.116822

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.1966   -0.1862    0.0000 C   0  0
   -0.4517    0.1862    0.0000 C   0  0
    0.8414    0.1897    0.0000 C   0  0  2  0  0  0
   -1.1000   -0.1897    0.0000 C   0  0
   -0.4586    0.9345    0.0000 O   0  0
    1.4931   -0.1828    0.0000 C   0  0
    0.8379    0.9379    0.0000 O   0  0
   -1.7483    0.1862    0.0000 O   0  0
   -1.1035   -0.9414    0.0000 O   0  0
    1.4897   -0.9310    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  2  0
  6 10  1  0
M  END
> <Source_Id>
C05941

> <Synonyms>
2-Oxo-4-hydroxy-5-aminovalerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxo-4-hydroxy-5-aminovalerate

> <Canonical_Smiles>
NC[C@H](O)CC(=O)C(=O)O

> <MMDid>
3726

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0862    0.0448    0.0000 C   0  0
    0.7276   -0.3276    0.0000 C   0  0
    0.0862    0.7966    0.0000 C   0  0
   -0.5655   -0.3276    0.0000 N   0  0
    1.3724    0.0517    0.0000 O   0  0
    0.7241   -1.0793    0.0000 O   0  0
   -1.2138    0.7966    0.0000 C   0  0
   -1.2138    0.0448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
M  END
> <Source_Id>
C05942
HMDB04230

> <Synonyms>
Pyrrole-2-carboxylate
Pyrrole-2-carboxylic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pyrrole-2-carboxylate

> <Canonical_Smiles>
OC(=O)c1ccc[nH]1

> <MMDid>
3727

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   22.7960  -15.3620    0.0000 O   0  0
   23.9950  -14.6697    0.0000 C   0  0
   25.1940  -15.3620    0.0000 C   0  0
   26.3929  -14.6697    0.0000 C   0  0  2  0  0  0
   27.5919  -15.3620    0.0000 C   0  0
   28.7909  -14.6697    0.0000 N   0  0
   29.9899  -15.3620    0.0000 C   0  0
   31.1888  -14.6697    0.0000 C   0  0
   32.3878  -15.3620    0.0000 C   0  0
   33.5868  -14.6697    0.0000 O   0  0
   24.2150  -16.4793    0.0000 C   0  0
   26.1729  -16.4793    0.0000 C   0  0
   26.3929  -13.2853    0.0000 O   0  0
   27.5919  -16.7463    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  1
  5 14  2  0
M  END
> <Source_Id>
C05944

> <Synonyms>
Pantothenol
 (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
 Dexpanthenol
 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
 (+)-Panthenol
 Bepanthen
 Bepanthene
 Bepantol
 D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
 Cozyme
 D(+)-Panthenol
 D(+)-Pantothenyl alcohol
 D-P-A Injection
 D-Panthenol
 d-Pantothenol
 d-Pantothenyl alcohol
 Ilopan
 Motilyn
 Panadon
 Panthenol
 Panthoderm
 Pantol
 Pantothenyl alcohol
 N-Pantoyl-propanolamine
 Provitamin B
 Synapan
 Thenalton
 Zentinic

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pantothenol

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCCO

> <MMDid>
3728

> <Molecular_Formula>
C9H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.131409

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   27.2378  -18.0947    0.0000 C   0  0
   26.0351  -18.7837    0.0000 N   0  0
   28.4523  -18.7953    0.0000 N   0  0
   27.2320  -16.6876    0.0000 N   0  0
   24.8205  -18.0889    0.0000 C   0  0
   29.8477  -18.7953    0.0000 P   0  0
   23.6119  -18.7777    0.0000 C   0  0
   31.2548  -18.7953    0.0000 O   0  0
   29.8886  -20.1967    0.0000 O   0  0
   29.8886  -17.3883    0.0000 O   0  0
   22.4092  -18.0830    0.0000 C   0  0
   21.1948  -18.7720    0.0000 C   0  0  1  0  0  0
   19.9862  -18.0656    0.0000 C   0  0
   21.1831  -20.1790    0.0000 N   0  0
   18.7659  -18.7720    0.0000 O   0  0
   19.9803  -16.6643    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C05945

> <Synonyms>
L-Arginine phosphate
 N5-[Imino(phosphonoamino)methyl]L-ornithine
 omega-N-Phosphoarginine
 Arginine phosphate
 L-Arginine-NG-phosphoric acid
 Phosphoarginine A
 N-Phospho-L-arginine
 N(omega)-Phospho-L-arginine
 Phosphoarginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Arginine phosphate

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)NP(=O)(O)O)C(=O)O

> <MMDid>
3729

> <Molecular_Formula>
C6H15N4O5P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.078008

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.6483    0.1724    0.0000 C   0  0  1  0  0  0
    1.2931   -0.2000    0.0000 C   0  0
    0.0034   -0.2034    0.0000 C   0  0
    0.6448    0.9207    0.0000 O   0  0
    1.9379    0.1793    0.0000 O   0  0
    1.2897   -0.9517    0.0000 O   0  0
   -0.6448    0.1655    0.0000 C   0  0
   -1.2897   -0.2069    0.0000 C   0  0
   -0.6483    0.9172    0.0000 O   0  0
   -1.9414    0.1655    0.0000 O   0  0
   -1.2931   -0.9586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C05946

> <Synonyms>
D-4-Hydroxy-2-oxoglutarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-4-Hydroxy-2-oxoglutarate

> <Canonical_Smiles>
O[C@H](CC(=O)C(=O)O)C(=O)O

> <MMDid>
3730

> <Molecular_Formula>
C5H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.01644

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   -0.6448    0.1655    0.0000 C   0  0  2  0  0  0
   -1.2897   -0.2069    0.0000 C   0  0
    0.0034   -0.2034    0.0000 C   0  0
   -0.6483    0.9172    0.0000 N   0  0
   -1.9414    0.1655    0.0000 O   0  0
   -1.2931   -0.9586    0.0000 O   0  0
    0.6483    0.1724    0.0000 C   0  0  2  0  0  0
    1.2931   -0.2000    0.0000 C   0  0
    0.6448    0.9207    0.0000 O   0  0
    1.9379    0.1793    0.0000 O   0  0
    1.2897   -0.9483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C05947

> <Synonyms>
L-erythro-4-Hydroxyglutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-erythro-4-Hydroxyglutamate

> <Canonical_Smiles>
N[C@@H](C[C@@H](O)C(=O)O)C(=O)O

> <MMDid>
3731

> <Molecular_Formula>
C5H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.048074

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
    1.1138    0.0483    0.0000 C   0  0
    0.2897    0.0276    0.0000 C   0  0
    1.8241    0.4655    0.0000 C   0  0  2  0  0  0
   -0.4241    0.4379    0.0000 C   0  0
    2.5414    0.0586    0.0000 C   0  0
    1.8241    1.3000    0.0000 O   0  0
   -1.1379    0.0241    0.0000 C   0  0
    3.2517    0.4793    0.0000 C   0  0
   -1.8552    0.4310    0.0000 C   0  0
    3.9690    0.0724    0.0000 C   0  0
   -2.5690    0.0172    0.0000 C   0  0
    4.6759    0.4897    0.0000 C   0  0
   -3.2897    0.4310    0.0000 C   0  0
    5.3931    0.0828    0.0000 O   0  0
    4.6759    1.3207    0.0000 O   0  0
   -4.0034    0.0172    0.0000 C   0  0
   -3.2966    1.2621    0.0000 O   0  0
   -4.0034   -0.8138    0.0000 C   0  0
   -3.2897   -1.2310    0.0000 C   0  0
   -2.5690   -0.8138    0.0000 C   0  0
   -1.8552   -1.2310    0.0000 C   0  0
   -1.1379   -0.8172    0.0000 C   0  0
   -0.4241   -1.2345    0.0000 C   0  0
    0.2897   -0.8241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C05949
HMDB04234
LMFA03020024

> <Synonyms>
12-Keto-leukotriene B4
 12-Keto-LTB4
 5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid
12-Keto-leukotriene B4
LMFA03020024

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
12-Keto-leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
3732

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 26 25  0  0  1  0            999 V2000
    1.3103    0.5034    0.0000 C   0  0  1  0  0  0
    1.8379    0.2000    0.0000 C   0  0
    0.7862    0.1931    0.0000 C   0  0
    1.3069    1.1172    0.0000 O   0  0
    2.3586    0.5103    0.0000 C   0  0
    0.1724    0.1621    0.0000 C   0  0
    2.8897    0.2103    0.0000 C   0  0
   -0.3483    0.4828    0.0000 C   0  0
    3.4172    0.5207    0.0000 C   0  0
   -0.8793    0.1759    0.0000 C   0  0
    3.9414    0.2172    0.0000 O   0  0
    3.4138    1.1310    0.0000 O   0  0
   -1.4034    0.4793    0.0000 C   0  0
   -1.9310    0.1690    0.0000 C   0  0
   -2.4621    0.4793    0.0000 C   0  0  1  0  0  0
   -2.9897    0.1690    0.0000 C   0  0
   -2.4690    1.0931    0.0000 O   0  0
   -2.9897   -0.7966    0.0000 C   0  0
   -2.4621   -1.1000    0.0000 C   0  0
   -1.9310   -0.7966    0.0000 C   0  0
   -1.4034   -1.1000    0.0000 C   0  0
   -0.8793   -0.8000    0.0000 C   0  0
   -0.3483   -1.1035    0.0000 C   0  0
    0.1793   -0.8034    0.0000 C   0  0
    0.7034   -1.1069    0.0000 O   0  0
    0.1759   -0.2034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C05950
HMDB06059
LMFA03020016

> <Synonyms>
20-COOH-Leukotriene B4
 20-COOH-LTB4
 20-Carboxy-leukotriene B4
 5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid
20-Carboxyleukotriene B4
LMFA03020016

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
20-COOH-Leukotriene B4

> <Canonical_Smiles>
O[C@@H](CCCC(=O)O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(=O)O

> <MMDid>
3733

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210910582D

 34 33  0  0  1  0            999 V2000
   -0.3483    0.9862    0.0000 C   0  0  1  0  0  0
    0.0241   -0.0034    0.0000 S   0  0
    0.3276    1.3793    0.0000 C   0  0  2  0  0  0
   -1.0379    1.3793    0.0000 C   0  0
    0.8103    0.0000    0.0000 C   0  0
    1.0138    0.9862    0.0000 C   0  0
    0.3310    2.1690    0.0000 O   0  0
   -1.7138    0.9897    0.0000 C   0  0
    1.2000   -0.6862    0.0000 C   0  0  1  0  0  0
    1.7000    1.3759    0.0000 C   0  0
   -2.4000    1.3828    0.0000 C   0  0
    1.9862   -0.6828    0.0000 C   0  0
    0.8138   -1.3724    0.0000 N   0  0
    2.3793    0.9828    0.0000 C   0  0
   -3.0862    0.9897    0.0000 C   0  0
    2.3862   -1.3690    0.0000 N   0  0
    2.3862    0.0000    0.0000 O   0  0
    3.0621    1.3759    0.0000 C   0  0
   -3.7690    1.3828    0.0000 C   0  0
    3.1724   -1.3690    0.0000 C   0  0
    3.7483    0.9828    0.0000 O   0  0
    3.0621    2.1862    0.0000 O   0  0
   -4.5552    1.3793    0.0000 C   0  0
    3.5655   -2.0552    0.0000 C   0  0
   -5.2276    0.0586    0.0000 C   0  0
    4.3517   -2.0517    0.0000 O   0  0
    3.1759   -2.7310    0.0000 O   0  0
   -4.6000   -1.2931    0.0000 C   0  0
   -3.8138   -1.2897    0.0000 C   0  0
   -3.1345   -0.8897    0.0000 C   0  0
   -2.4448   -1.2793    0.0000 C   0  0
   -1.7690   -0.8793    0.0000 C   0  0
   -1.0759   -1.2724    0.0000 C   0  0
   -0.5138   -0.7586    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  1
 10 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  2  0
 19 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source_Id>
C05951
LMFA03020006

> <Synonyms>
Leukotriene D4
 LTD4
LMFA03020006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene D4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
3734

> <Molecular_Formula>
C25H40N2O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.260709

$$$$

  SciTegic01210910582D

 30 29  0  0  1  0            999 V2000
    0.1276    0.7138    0.0000 C   0  0  2  0  0  0
    0.8034    1.1035    0.0000 C   0  0  2  0  0  0
    0.5000   -0.2793    0.0000 S   0  0
   -0.5621    1.1069    0.0000 C   0  0
    1.4897    0.7103    0.0000 C   0  0
    0.8069    1.8966    0.0000 O   0  0
    1.2862   -0.2759    0.0000 C   0  0
   -1.2379    0.7138    0.0000 C   0  0
    2.1759    1.1035    0.0000 C   0  0
    1.6759   -0.9586    0.0000 C   0  0  1  0  0  0
   -1.9241    1.1069    0.0000 C   0  0
    2.8552    0.7103    0.0000 C   0  0
    2.4621   -0.9586    0.0000 C   0  0
    1.2897   -1.6448    0.0000 N   0  0
   -2.6103    0.7172    0.0000 C   0  0
    3.5379    1.1000    0.0000 C   0  0
    2.8621   -1.6414    0.0000 O   0  0
    2.8621   -0.2724    0.0000 O   0  0
   -3.2931    1.1103    0.0000 C   0  0
    4.2207    0.7069    0.0000 O   0  0
    3.5379    1.9138    0.0000 O   0  0
   -4.0793    1.1035    0.0000 C   0  0
   -4.7517   -0.2172    0.0000 C   0  0
   -4.1276   -1.5655    0.0000 C   0  0
   -3.3379   -1.5621    0.0000 C   0  0
   -2.6586   -1.1621    0.0000 C   0  0
   -1.9690   -1.5552    0.0000 C   0  0
   -1.2931   -1.1552    0.0000 C   0  0
   -0.6034   -1.5448    0.0000 C   0  0
   -0.0414   -1.0345    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C05952
LMFA03020002

> <Synonyms>
Leukotriene E4
 LTE4
 (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14- tetraenoate
 (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14- tetraenoate
LMFA03020002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene E4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
3735

> <Molecular_Formula>
C23H37NO5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.239245

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.3000    0.3241    0.0000 C   0  0  2  0  0  0
   -2.3310   -0.5069    0.0000 C   0  0  2  0  0  0
   -3.0759    0.6103    0.0000 C   0  0
   -1.5862    1.0000    0.0000 C   0  0
   -3.1310   -0.7241    0.0000 C   0  0
   -1.6138   -0.9103    0.0000 C   0  0
   -3.5897   -0.0345    0.0000 C   0  0
   -3.2931    1.4207    0.0000 O   0  0
   -0.8690    0.5862    0.0000 C   0  0
   -0.9000   -0.4966    0.0000 C   0  0
   -0.0448    0.5897    0.0000 C   0  0
   -0.1828   -0.9000    0.0000 C   0  0  2  0  0  0
    0.6690    1.0069    0.0000 C   0  0
    0.5276   -0.4897    0.0000 C   0  0
   -0.1862   -1.7345    0.0000 O   0  0
    1.3862    0.5966    0.0000 C   0  0
    1.2414   -0.8966    0.0000 C   0  0
    2.0966    1.0138    0.0000 C   0  0
    1.9586   -0.4862    0.0000 C   0  0
    2.8138    0.6069    0.0000 C   0  0
    2.6759   -0.8931    0.0000 C   0  0
    3.5241    1.0241    0.0000 O   0  0
    2.8172   -0.2172    0.0000 O   0  0
    3.3931   -0.4793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  2  0
M  END
> <Source_Id>
C05953
LMFA03010035

> <Synonyms>
Prostaglandin A2
 PGA2
 Medullin
LMFA03010035

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin A2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3736

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.2655    0.3172    0.0000 C   0  0
   -2.2966   -0.5103    0.0000 C   0  0
   -3.0379    0.6034    0.0000 C   0  0
   -1.6172    0.9931    0.0000 C   0  0
   -3.0966   -0.7241    0.0000 C   0  0
   -1.5862   -0.9103    0.0000 C   0  0
   -3.5483   -0.0379    0.0000 C   0  0
   -3.2552    1.4069    0.0000 O   0  0
   -0.9034    0.5931    0.0000 C   0  0
   -0.8310   -0.4828    0.0000 C   0  0
   -0.0862    0.5931    0.0000 C   0  0
   -0.1655   -0.9034    0.0000 C   0  0  2  0  0  0
    0.6241    1.0103    0.0000 C   0  0
    0.5483   -0.4931    0.0000 C   0  0
   -0.1690   -1.7310    0.0000 O   0  0
    1.3379    0.6034    0.0000 C   0  0
    1.2621   -0.8966    0.0000 C   0  0
    2.0483    1.0172    0.0000 C   0  0
    1.9724   -0.4897    0.0000 C   0  0
    2.7586    0.6103    0.0000 C   0  0
    2.6828   -0.8931    0.0000 C   0  0
    3.4690    1.0276    0.0000 O   0  0
    2.7655   -0.2103    0.0000 O   0  0
    3.3931   -0.4862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  1  0
M  END
> <Source_Id>
C05954
LMFA03010018

> <Synonyms>
Prostaglandin B2
 PGB2
LMFA03010018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin B2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(=O)O)C(=O)CC1

> <MMDid>
3737

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.2793    0.3621    0.0000 C   0  0  2  0  0  0
   -2.3138   -0.4655    0.0000 C   0  0
   -3.0552    0.6483    0.0000 C   0  0
   -1.5931    0.9172    0.0000 C   0  0
   -3.1103   -0.6793    0.0000 C   0  0
   -1.6000   -0.8621    0.0000 C   0  0
   -3.5655    0.0069    0.0000 C   0  0
   -3.2724    1.4517    0.0000 O   0  0
   -0.8759    0.5138    0.0000 C   0  0
   -0.8483   -0.4345    0.0000 C   0  0
   -0.0586    0.5172    0.0000 C   0  0
   -0.1793   -0.8552    0.0000 C   0  0  2  0  0  0
    0.6483    0.9310    0.0000 C   0  0
    0.5310   -0.4483    0.0000 C   0  0
   -0.1828   -1.6828    0.0000 O   0  0
    1.3655    0.5241    0.0000 C   0  0
    1.2448   -0.8517    0.0000 C   0  0
    2.0724    0.9414    0.0000 C   0  0
    1.9586   -0.4414    0.0000 C   0  0
    2.7862    0.5310    0.0000 C   0  0
    2.6655   -0.8483    0.0000 C   0  0
    3.4931    0.9483    0.0000 O   0  0
    2.7897   -0.2897    0.0000 O   0  0
    3.3793   -0.4379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  1  0
M  END
> <Source_Id>
C05955
LMFA03010133

> <Synonyms>
Prostaglandin C2
 PGC2
LMFA03010133

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin C2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3738

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   -2.1621   -0.3655    0.0000 C   0  0  2  0  0  0
   -2.1586    0.4448    0.0000 C   0  0  2  0  0  0
   -2.9207   -0.6172    0.0000 C   0  0  1  0  0  0
   -1.4586   -0.7690    0.0000 C   0  0
   -2.9310    0.6931    0.0000 C   0  0  2  0  0  0
   -1.3276    1.1793    0.0000 C   0  0
   -3.4034    0.0345    0.0000 C   0  0
   -3.7276   -0.6138    0.0000 O   0  0
   -0.7586   -0.3655    0.0000 C   0  0
   -3.7379    0.6931    0.0000 O   0  0
   -0.6276    0.7724    0.0000 C   0  0
   -0.0586   -0.7690    0.0000 C   0  0  2  0  0  0
    0.1724    0.7724    0.0000 C   0  0
    0.6414   -0.3655    0.0000 C   0  0
   -0.0586   -1.5793    0.0000 O   0  0
    0.8690    1.1793    0.0000 C   0  0
    1.3448   -0.7690    0.0000 C   0  0
    0.6414   -1.9793    0.0000 O   0  0
    1.5655    0.7793    0.0000 C   0  0
    2.0483   -0.3655    0.0000 C   0  0
    2.2586    1.1828    0.0000 C   0  0
    2.7448   -0.7690    0.0000 C   0  0
    2.9586    0.7897    0.0000 C   0  0
    3.4483   -0.3655    0.0000 C   0  0
    3.6690    1.2069    0.0000 O   0  0
    2.9655   -0.0379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  6
  6 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
  5  7  1  0
  8 10  1  0
M  END
> <Source_Id>
C05956
HMDB03235
LMFA03010009

> <Synonyms>
Prostaglandin G2
 PGG2
Prostaglandin G2
LMFA03010009

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin G2

> <Canonical_Smiles>
CCCCC[C@H](OO)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
3739

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -2.3138   -0.3966    0.0000 C   0  0  2  0  0  0
   -2.2793    0.4310    0.0000 C   0  0  2  0  0  0
   -3.1103   -0.6172    0.0000 C   0  0
   -1.6000   -0.8000    0.0000 C   0  0
   -3.0552    0.7172    0.0000 C   0  0
   -1.5897    1.1000    0.0000 C   0  0
   -3.5690    0.0724    0.0000 C   0  0
   -3.4069   -1.3966    0.0000 O   0  0
   -0.8931   -0.3897    0.0000 C   0  0
   -0.8552    0.7379    0.0000 C   0  0
   -0.1793   -0.7897    0.0000 C   0  0  2  0  0  0
   -0.0345    0.7414    0.0000 C   0  0
    0.5276   -0.3793    0.0000 C   0  0
   -0.1862   -1.6207    0.0000 O   0  0
    0.6724    1.1517    0.0000 C   0  0
    1.2448   -0.7862    0.0000 C   0  0
    1.3862    0.7448    0.0000 C   0  0
    1.9586   -0.3759    0.0000 C   0  0
    2.0931    1.1621    0.0000 C   0  0
    2.6655   -0.7793    0.0000 C   0  0
    2.8103    0.7517    0.0000 C   0  0
    3.3793   -0.3724    0.0000 C   0  0
    3.5207    1.1690    0.0000 O   0  0
    2.8172   -0.0690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
  5  7  2  0
M  END
> <Source_Id>
C05957
HMDB02710
LMFA03010019

> <Synonyms>
Prostaglandin J2
 PGJ2
Prostaglandin J2
LMFA03010019

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin J2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)C=CC1=O

> <MMDid>
3740

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   -1.4172   -0.6345    0.0000 C   0  0
   -1.3931   -0.0448    0.0000 C   0  0  2  0  0  0
   -1.9862   -0.7897    0.0000 C   0  0
   -0.9069   -0.9241    0.0000 C   0  0
   -1.9483    0.1586    0.0000 C   0  0
   -0.8862    0.2586    0.0000 C   0  0
   -2.3138   -0.3000    0.0000 C   0  0
   -2.2931   -1.3035    0.0000 O   0  0
   -0.3966   -0.6276    0.0000 C   0  0
   -0.3759   -0.0379    0.0000 C   0  0
    0.1138   -0.9207    0.0000 C   0  0  2  0  0  0
    0.1345    0.2621    0.0000 C   0  0
    0.6172   -0.6241    0.0000 C   0  0
    0.1103   -1.5103    0.0000 O   0  0
    0.1345    0.8517    0.0000 C   0  0
    1.1310   -0.9172    0.0000 C   0  0
    0.6379    1.1414    0.0000 C   0  0
    1.6379   -0.6207    0.0000 C   0  0
    0.6379    1.7310    0.0000 C   0  0
    2.1483   -0.9103    0.0000 C   0  0
    1.1483    2.0310    0.0000 C   0  0
    2.6586   -0.6172    0.0000 C   0  0
    1.1448    2.6207    0.0000 O   0  0
    1.6586    1.7310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
  5  7  2  0
M  END
> <Source_Id>
C05958
HMDB04238
LMFA03010020

> <Synonyms>
delta-12-Prostaglandin J2
 delta-12-PGJ2
Delta-12-Prostaglandin J2
LMFA03010020

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
delta-12-Prostaglandin J2

> <Canonical_Smiles>
CCCCC[C@H](O)C\C=C\1/[C@@H](C\C=C/CCCC(=O)O)C=CC1=O

> <MMDid>
3741

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -1.3035   -0.0724    0.0000 C   0  0  2  0  0  0
   -1.3276   -0.6621    0.0000 C   0  0  2  0  0  0
   -1.8586    0.1310    0.0000 C   0  0  2  0  0  0
   -0.7966    0.2310    0.0000 C   0  0
   -1.8966   -0.8172    0.0000 C   0  0  2  0  0  0
   -0.8172   -0.9517    0.0000 C   0  0
   -2.2241   -0.3276    0.0000 C   0  0
   -2.1621    0.6552    0.0000 O   0  0
   -0.2862   -0.0655    0.0000 C   0  0
   -2.2034   -1.3310    0.0000 O   0  0
   -0.3069   -0.6552    0.0000 C   0  0
    0.2241    0.2345    0.0000 C   0  0
    0.2034   -0.9483    0.0000 C   0  0  2  0  0  0
    0.2241    0.8241    0.0000 C   0  0
    0.7069   -0.6517    0.0000 C   0  0
    0.2000   -1.5379    0.0000 O   0  0
    0.7310    1.1138    0.0000 C   0  0
    1.2207   -0.9448    0.0000 C   0  0
    0.7310    1.7035    0.0000 C   0  0
    1.7310   -0.6483    0.0000 C   0  0
    1.2379    2.0035    0.0000 C   0  0
    2.2379   -0.9379    0.0000 C   0  0
    1.2345    2.5931    0.0000 O   0  0
    1.7517    1.7035    0.0000 O   0  0
    2.7517   -0.6448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  1
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C05959
LMFA03010036

> <Synonyms>
11-epi-Prostaglandin F2alpha
 11-epi-Prostaglandin F2a
 11-epi-PGF2alpha
 11-epi-PGF2a
LMFA03010036

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11-epi-Prostaglandin F2alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3742

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -1.3035   -0.0724    0.0000 C   0  0  2  0  0  0
   -1.3276   -0.6621    0.0000 C   0  0  2  0  0  0
   -1.8586    0.1310    0.0000 C   0  0  2  0  0  0
   -0.7966    0.2310    0.0000 C   0  0
   -1.8966   -0.8172    0.0000 C   0  0  1  0  0  0
   -0.8172   -0.9517    0.0000 C   0  0
   -2.2241   -0.3276    0.0000 C   0  0
   -2.1621    0.6552    0.0000 O   0  0
   -0.2862   -0.0655    0.0000 C   0  0
   -2.2034   -1.3310    0.0000 O   0  0
   -0.3069   -0.6552    0.0000 C   0  0
    0.2241    0.2345    0.0000 C   0  0
    0.2034   -0.9483    0.0000 C   0  0
    0.2241    0.8241    0.0000 C   0  0
    0.7069   -0.6517    0.0000 C   0  0
    0.2000   -1.5379    0.0000 O   0  0
    0.7310    1.1138    0.0000 C   0  0
    1.2207   -0.9448    0.0000 C   0  0
    0.7310    1.7035    0.0000 C   0  0
    1.7310   -0.6483    0.0000 C   0  0
    1.2379    2.0035    0.0000 C   0  0
    2.2379   -0.9379    0.0000 C   0  0
    1.2345    2.5931    0.0000 O   0  0
    1.7517    1.7035    0.0000 O   0  0
    2.7517   -0.6448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C05960
HMDB04240
HMDB10199
LMFA03010026

> <Synonyms>
15-Keto-prostaglandin F2alpha
 15-Keto-prostaglandin F2a
 15-Keto-PGF2alpha
 15-Keto-PGF2a
15-Keto-prostaglandin F2a
11b-PGF2a
LMFA03010026

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
15-Keto-prostaglandin F2alpha

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3743

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   -1.3000   -0.0517    0.0000 C   0  0  2  0  0  0
   -1.3241   -0.6414    0.0000 C   0  0  2  0  0  0
   -1.8517    0.1517    0.0000 C   0  0  2  0  0  0
   -0.7897    0.2517    0.0000 C   0  0
   -1.8931   -0.7966    0.0000 C   0  0  1  0  0  0
   -0.8103   -0.9345    0.0000 C   0  0
   -2.2172   -0.3069    0.0000 C   0  0
   -2.1586    0.6759    0.0000 O   0  0
   -0.7931    0.8517    0.0000 C   0  0
   -2.2000   -1.3103    0.0000 O   0  0
   -0.3034   -0.6379    0.0000 C   0  0
   -0.2793    1.1552    0.0000 C   0  0
   -1.3138    1.1517    0.0000 O   0  0
    0.2103   -0.9276    0.0000 C   0  0  2  0  0  0
    0.2379    0.8552    0.0000 C   0  0
    0.7138   -0.6345    0.0000 C   0  0
    0.2069   -1.5207    0.0000 O   0  0
    0.7552    1.1552    0.0000 C   0  0
    1.2276   -0.9241    0.0000 C   0  0
    1.2724    0.8552    0.0000 C   0  0
    1.7345   -0.6276    0.0000 C   0  0
    1.7897    1.1552    0.0000 C   0  0
    2.2414   -0.9207    0.0000 C   0  0
    2.3069    0.8552    0.0000 O   0  0
    1.7862    1.7552    0.0000 O   0  0
    2.7552   -0.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
  5  7  1  0
M  END
> <Source_Id>
C05961
HMDB02886
LMFA03010001

> <Synonyms>
6-Keto-prostaglandin F1alpha
 6-Keto-prostaglandin F1a
 6-Keto-PGF1alpha
 6-Keto-PGF1a
6-keto-Prostaglandin F1a
LMFA03010001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-Keto-prostaglandin F1alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O

> <MMDid>
3744

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   -1.3000   -0.0517    0.0000 C   0  0  2  0  0  0
   -1.3241   -0.6414    0.0000 C   0  0  2  0  0  0
   -1.8517    0.1517    0.0000 C   0  0
   -0.7897    0.2517    0.0000 C   0  0
   -1.8931   -0.7966    0.0000 C   0  0  1  0  0  0
   -0.8103   -0.9345    0.0000 C   0  0
   -2.2172   -0.3069    0.0000 C   0  0
   -2.1586    0.6759    0.0000 O   0  0
   -0.7931    0.8517    0.0000 C   0  0
   -2.2000   -1.3103    0.0000 O   0  0
   -0.3034   -0.6379    0.0000 C   0  0
   -0.2793    1.1552    0.0000 C   0  0
   -1.3138    1.1517    0.0000 O   0  0
    0.2103   -0.9276    0.0000 C   0  0  2  0  0  0
    0.2379    0.8552    0.0000 C   0  0
    0.7138   -0.6345    0.0000 C   0  0
    0.2069   -1.5207    0.0000 O   0  0
    0.7552    1.1552    0.0000 C   0  0
    1.2276   -0.9241    0.0000 C   0  0
    1.2724    0.8552    0.0000 C   0  0
    1.7345   -0.6276    0.0000 C   0  0
    1.7897    1.1552    0.0000 C   0  0
    2.2414   -0.9207    0.0000 C   0  0
    2.3069    0.8552    0.0000 O   0  0
    1.7862    1.7552    0.0000 O   0  0
    2.7552   -0.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
  5  7  1  0
M  END
> <Source_Id>
C05962
HMDB04241
LMFA03010012

> <Synonyms>
6-Keto-prostaglandin E1
 6-Keto-PGE1
6-Ketoprostaglandin E1
LMFA03010012

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-Keto-prostaglandin E1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O

> <MMDid>
3745

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
   -1.7000   -0.0966    0.0000 C   0  0  2  0  0  0
   -1.7069   -0.9241    0.0000 C   0  0  2  0  0  0
   -2.4172    0.3241    0.0000 C   0  0  2  0  0  0
   -0.9828    0.3207    0.0000 C   0  0
   -2.4310   -1.3379    0.0000 O   0  0
   -0.9931   -1.3379    0.0000 C   0  0
   -3.1414   -0.0793    0.0000 C   0  0
   -2.4241    1.1655    0.0000 O   0  0
   -0.2655   -0.0966    0.0000 C   0  0
   -3.1448   -0.9103    0.0000 C   0  0  1  0  0  0
   -0.2759   -0.9241    0.0000 C   0  0
    0.4552    0.3172    0.0000 C   0  0
   -3.8655   -1.3241    0.0000 O   0  0
    0.4345   -1.3414    0.0000 C   0  0  2  0  0  0
    0.4483    1.1483    0.0000 C   0  0
    1.1517   -0.9276    0.0000 C   0  0
    0.4310   -2.1690    0.0000 O   0  0
    1.1655    1.5621    0.0000 C   0  0
    1.8690   -1.3448    0.0000 C   0  0
    1.1655    2.3897    0.0000 C   0  0
    2.5862   -0.9345    0.0000 C   0  0
    1.8759    2.8034    0.0000 C   0  0
    3.2966   -1.3517    0.0000 C   0  0
    1.8724    3.6276    0.0000 O   0  0
    2.5897    2.3931    0.0000 O   0  0
    4.0138   -0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
 10 13  1  6
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
  7 10  1  0
M  END
> <Source_Id>
C05963

> <Synonyms>
Thromboxane B2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thromboxane B2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3746

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
   -1.7000   -0.0966    0.0000 C   0  0  2  0  0  0
   -1.7069   -0.9241    0.0000 C   0  0  2  0  0  0
   -2.4172    0.3241    0.0000 C   0  0  2  0  0  0
   -0.9828    0.3207    0.0000 C   0  0
   -2.4310   -1.3379    0.0000 O   0  0
   -0.9931   -1.3379    0.0000 C   0  0
   -3.1414   -0.0793    0.0000 C   0  0
   -2.4241    1.1655    0.0000 O   0  0
   -0.2655   -0.0966    0.0000 C   0  0
   -3.1448   -0.9103    0.0000 C   0  0
   -0.2759   -0.9241    0.0000 C   0  0
    0.4552    0.3172    0.0000 C   0  0
   -3.8655   -1.3241    0.0000 O   0  0
    0.4345   -1.3414    0.0000 C   0  0  2  0  0  0
    0.4483    1.1483    0.0000 C   0  0
    1.1517   -0.9276    0.0000 C   0  0
    0.4310   -2.1690    0.0000 O   0  0
    1.1655    1.5621    0.0000 C   0  0
    1.8690   -1.3448    0.0000 C   0  0
    1.1655    2.3897    0.0000 C   0  0
    2.5862   -0.9345    0.0000 C   0  0
    1.8759    2.8034    0.0000 C   0  0
    3.2966   -1.3517    0.0000 C   0  0
    1.8724    3.6276    0.0000 O   0  0
    2.5897    2.3931    0.0000 O   0  0
    4.0138   -0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
  7 10  1  0
M  END
> <Source_Id>
C05964
LMFA03030004

> <Synonyms>
11-Dehydro-thromboxane B2
LMFA03030004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11-Dehydro-thromboxane B2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
3747

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   22.1668  -16.1934    0.0000 C   0  0
   20.9995  -15.4929    0.0000 C   0  0
   19.5520  -15.4929    0.0000 C   0  0
   18.3379  -16.1934    0.0000 C   0  0
   17.1706  -15.4929    0.0000 C   0  0
   15.7698  -15.4929    0.0000 C   0  0
   14.5558  -16.1934    0.0000 C   0  0
   13.3417  -15.4929    0.0000 C   0  0
   12.1277  -16.1934    0.0000 C   0  0
   10.9136  -15.4929    0.0000 C   0  0
    9.6995  -16.1934    0.0000 O   0  0
   10.9136  -14.0921    0.0000 O   0  0
   23.4275  -15.4929    0.0000 C   0  0
   24.6416  -16.1934    0.0000 C   0  0  2  0  0  0
   25.8089  -15.4929    0.0000 C   0  0
   27.0230  -16.1934    0.0000 C   0  0
   28.4238  -16.1934    0.0000 C   0  0
   29.6378  -15.4929    0.0000 C   0  0
   30.8518  -16.1934    0.0000 C   0  0
   32.0659  -15.4929    0.0000 C   0  0
   24.5949  -17.5942    0.0000 O   0  0
   23.3809  -18.2946    0.0000 O   0  0
   33.2799  -16.1934    0.0000 C   0  0
   34.4939  -15.4929    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C05965
HMDB04243
LMFA03060013

> <Synonyms>
12(S)-HPETE
 (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid
 (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate
 12-Hydroperoxyeicosatetraenoate
 12-Hydroperoxyicosatetraenoate
 12-Hydroperoxyeicosatetraenoic acid
 12-Hydroperoxyicosatetraenoic acid
12(S)-HPETE
LMFA03060013

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
12(S)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
3748

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
    3.0862    0.0379    0.0000 C   0  0  2  0  0  0
    2.3966    0.0379    0.0000 C   0  0
    3.6862   -0.3069    0.0000 C   0  0
    3.2655    0.6966    0.0000 O   0  0
    1.8035   -0.3069    0.0000 C   0  0
    4.2759    0.0379    0.0000 C   0  0
    3.9241    0.8759    0.0000 O   0  0
    1.2069    0.0379    0.0000 C   0  0
    4.8724   -0.3069    0.0000 C   0  0
    0.5207    0.0379    0.0000 C   0  0
    5.4690    0.0379    0.0000 C   0  0
   -0.0759   -0.3069    0.0000 C   0  0
    6.0621   -0.3069    0.0000 C   0  0
   -0.6690    0.0379    0.0000 C   0  0
   -1.3586    0.0379    0.0000 C   0  0
   -1.9552   -0.3069    0.0000 C   0  0
   -2.5483    0.0379    0.0000 C   0  0
   -3.2379    0.0379    0.0000 C   0  0
   -3.8241   -0.3069    0.0000 C   0  0
   -4.4276    0.0379    0.0000 C   0  0
   -5.0241   -0.3069    0.0000 C   0  0
   -5.6172    0.0379    0.0000 C   0  0
   -6.2138   -0.3069    0.0000 O   0  0
   -5.6172    0.7241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C05966
HMDB04244
LMFA03060014

> <Synonyms>
15(S)-HPETE
 (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid
 15-Hydroperoxyeicosatetraenoate
 15-Hydroperoxyicosatetraenoate
 15-Hydroperoxyeicosatetraenoic acid
 15-Hydroperoxyicosatetraenoic acid
 (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate
15(S)-HPETE
LMFA03060014

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
15(S)-HPETE

> <Canonical_Smiles>
CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
3749

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3241    0.1862    0.0000 C   0  0
    0.3241   -0.1862    0.0000 C   0  0
   -0.9690   -0.1862    0.0000 C   0  0
    0.9690    0.1862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C05979
HMDB00820
PROPANOL
DB03175

> <Synonyms>
Propane-1-ol
 Propanol
 1-Propanol
 Propan-1-ol
 Propyl alcohol
 1-Hydroxypropane
 Ethylcarbinol
 n-Propanol
 n-Propyl alcohol
 Optal
 Osmosol extra
 UN 1274
Propyl alcohol
n-propanol
1-Proponol

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Propane-1-ol

> <Canonical_Smiles>
CCCO

> <MMDid>
3750

> <Molecular_Formula>
C3H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.057515

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    1.1310   -0.0345    0.0000 N   0  0
    1.5897   -0.3586    0.0000 C   0  0
    0.5724   -0.2138    0.0000 C   0  0  2  0  0  0
    1.3448    0.5655    0.0000 C   0  0
    2.1276    0.0345    0.0000 C   0  0
    1.6448   -0.9690    0.0000 N   0  0
    0.0897    0.1517    0.0000 O   0  0
    0.3862   -0.7552    0.0000 C   0  0  1  0  0  0
    1.9690    0.5621    0.0000 N   0  0
    2.6724   -0.2000    0.0000 C   0  0
    2.2172   -1.2241    0.0000 C   0  0
   -0.3897   -0.1931    0.0000 C   0  0  1  0  0  0
   -0.2069   -0.7552    0.0000 C   0  0  1  0  0  0
    0.5690   -1.3276    0.0000 O   0  0
    2.7379   -0.8414    0.0000 N   0  0
    3.1483    0.1552    0.0000 N   0  0
   -0.9552   -0.0138    0.0000 C   0  0
   -0.4000   -1.3241    0.0000 O   0  0
   -0.9690    0.5724    0.0000 O   0  0
   -1.5759    0.5793    0.0000 P   0  0
   -2.1793    0.5862    0.0000 O   0  0
   -1.5793    1.1862    0.0000 O   0  0
   -1.5793   -0.0241    0.0000 O   0  0
   -2.7000    0.8862    0.0000 C   0  0
   -3.2207    0.5862    0.0000 C   0  0
   -2.7034    1.4897    0.0000 O   0  0
   -3.7414    0.8862    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C05983
HMDB06806

> <Synonyms>
Propinol adenylate
 Propionyladenylate
Propinol adenylate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Propinol adenylate

> <Canonical_Smiles>
CCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
3751

> <Molecular_Formula>
C13H18N5O8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.089302

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   -0.0724   -0.1276    0.0000 C   0  0  2  0  0  0
    0.4483    0.1724    0.0000 C   0  0
   -0.5931    0.1690    0.0000 C   0  0
   -0.0759   -0.7310    0.0000 O   0  0
    0.9690   -0.1241    0.0000 O   0  0
    0.4448    0.7759    0.0000 O   0  0
   -1.1138   -0.1310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C05984
LMFA01050342

> <Synonyms>
2-Hydroxybutanoic acid
 2-Hydroxybutyrate
 2-Hydroxybutyric acid
LMFA01050342

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxybutanoic acid

> <Canonical_Smiles>
CC[C@H](O)C(=O)O

> <MMDid>
3752

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.2621    0.0000    0.0000 C   0  0
   -0.2586   -0.3000    0.0000 C   0  0
    0.7793    0.3034    0.0000 C   0  0
   -0.7793    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  3  0
  2  4  2  0
M  END
> <Source_Id>
C05985
HMDB06803
C05985

> <Synonyms>
2-Propyn-1-al
2-Propyn-1-al
2-Propyn-1-al

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Propyn-1-al

> <Canonical_Smiles>
O=CC#C

> <MMDid>
3753

> <Molecular_Formula>
C3H2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
54.010565

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.2621    0.0000    0.0000 C   0  0
   -0.2586   -0.3000    0.0000 C   0  0
    0.7793    0.3034    0.0000 C   0  0
   -0.7793    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  3  0
  2  4  1  0
M  END
> <Source_Id>
C05986

> <Synonyms>
2-Propyn-1-ol
 Prop-2-yn-1-ol
 Prop-2-yne-1-ol
 Prop-2-in-1-ol
 1-Hydroxy-2-propyne
 1-Propyn-3-ol
 1-Propyn-3-yl alcohol
 2-Propynol
 2-Propynyl alcohol
 3-Hydroxy-1-propyne
 3-Propynol
 Ethynylcarbinol
 NA 1986
 Propargyl alcohol
 Propynyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Propyn-1-ol

> <Canonical_Smiles>
OCC#C

> <MMDid>
3754

> <Molecular_Formula>
C3H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
56.026215

$$$$

  SciTegic01210910582D

 53 55  0  0  0  0            999 V2000
    0.8345    3.2000    0.0000 N   0  0
    0.5621    1.4586    0.0000 C   0  0  1  0  0  0
   -0.4655    3.2000    0.0000 C   0  0
    0.8448    3.9552    0.0000 C   0  0
    0.3310    0.7586    0.0000 C   0  0  1  0  0  0
   -0.0552    1.9069    0.0000 O   0  0
   -0.4655    3.9552    0.0000 C   0  0
   -1.1172    2.8241    0.0000 N   0  0
    0.1862    4.3379    0.0000 N   0  0
   -0.4310    0.7586    0.0000 C   0  0  1  0  0  0
    0.7759    0.1552    0.0000 O   0  0
   -0.6690    1.4759    0.0000 C   0  0  1  0  0  0
   -1.1172    4.3276    0.0000 C   0  0
   -1.7690    3.2000    0.0000 C   0  0
   -0.8103    0.2310    0.0000 O   0  0
   -1.3690    1.6931    0.0000 C   0  0
   -1.7690    3.9552    0.0000 N   0  0
   -1.1241    5.0793    0.0000 N   0  0
   -1.6035    0.2310    0.0000 P   0  0
   -2.3897    1.2138    0.0000 O   0  0
   -1.5517    0.9414    0.0000 O   0  0
   -2.3379    0.2172    0.0000 O   0  0
   -1.6069   -0.5172    0.0000 O   0  0
   -3.5724    1.2000    0.0000 P   0  0
   -3.5724   -0.5448    0.0000 O   0  0
   -3.5793    1.9276    0.0000 O   0  0
   -4.3241    1.2138    0.0000 O   0  0
   -3.5655   -2.1897    0.0000 P   0  0
   -2.7379   -2.1897    0.0000 O   0  0
   -3.5793   -3.0690    0.0000 O   0  0
   -4.2621   -2.1897    0.0000 O   0  0
   -2.1517   -1.8000    0.0000 C   0  0
   -1.5069   -2.1759    0.0000 C   0  0
   -0.8552   -1.8000    0.0000 C   0  0
   -1.5207   -2.7586    0.0000 C   0  0
   -1.5207   -1.2931    0.0000 C   0  0
   -0.2138   -2.1759    0.0000 C   0  0
   -0.8552   -1.0621    0.0000 O   0  0
    0.4345   -1.8000    0.0000 N   0  0
   -0.2138   -2.9172    0.0000 O   0  0
    1.0724   -2.1759    0.0000 C   0  0
    1.7172   -1.8000    0.0000 C   0  0
    2.3759   -2.1759    0.0000 C   0  0
    3.0207   -1.8000    0.0000 N   0  0
    2.3759   -2.9172    0.0000 O   0  0
    3.6621   -2.1759    0.0000 C   0  0
    4.3069   -1.8000    0.0000 C   0  0
    4.9586   -2.1759    0.0000 S   0  0
    5.6035   -1.8000    0.0000 C   0  0
    6.2448   -2.1759    0.0000 C   0  0
    5.6035   -1.0586    0.0000 O   0  0
    6.8897   -1.8000    0.0000 C   0  0
    6.8897   -1.0586    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C05989
HMDB02170
HMDB06808

> <Synonyms>
3-Oxopropionyl-CoA
Malonyl-CoA semialdehyde
3-Oxopropionyl-CoA

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxopropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=O

> <MMDid>
3755

> <Molecular_Formula>
C24H38N7O18P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.120695

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   15.8601  -17.0288    0.0000 C   0  0
   15.8601  -18.4282    0.0000 C   0  0
   17.1196  -16.2825    0.0000 O   0  0
   14.6474  -16.2825    0.0000 C   0  0
   17.1196  -19.1279    0.0000 C   0  0
   14.6474  -19.1279    0.0000 C   0  0
   18.3324  -16.9822    0.0000 C   0  0
   13.4346  -17.0288    0.0000 C   0  0
   18.3324  -18.4282    0.0000 C   0  0
   17.1196  -20.5273    0.0000 O   0  0
   13.4346  -18.4282    0.0000 C   0  0
   14.6474  -20.4806    0.0000 O   0  0
   19.5452  -16.2825    0.0000 C   0  0
   12.2685  -16.3292    0.0000 O   0  0
   19.5452  -14.9298    0.0000 C   0  0
   20.7580  -16.9822    0.0000 C   0  0
   20.7580  -14.2301    0.0000 C   0  0
   21.9708  -16.3292    0.0000 C   0  0
   21.9708  -14.9298    0.0000 C   0  0
   23.1836  -14.2301    0.0000 O   0  0
   23.1369  -17.0288    0.0000 O   0  0
    9.7963  -19.1279    0.0000 C   0  0  2  0  0  0
    9.7963  -20.5273    0.0000 C   0  0  2  0  0  0
   11.0090  -21.2270    0.0000 C   0  0  1  0  0  0
   12.2218  -20.5273    0.0000 C   0  0  2  0  0  0
   12.2218  -19.1279    0.0000 C   0  0  1  0  0  0
   11.0090  -18.4282    0.0000 O   0  0
   11.0090  -22.6263    0.0000 O   0  0
    8.5834  -18.4282    0.0000 C   0  0
   13.4346  -21.2270    0.0000 O   0  0
    8.5834  -21.2270    0.0000 O   0  0
    7.3706  -19.1279    0.0000 O   0  0
   24.3665  -16.3463    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7  9  2  0
  8 11  1  0
 18 19  2  0
 18 21  1  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 26 11  1  1
 24 28  1  1
 22 29  1  1
 25 30  1  6
 23 31  1  6
 29 32  1  0
 21 33  1  0
M  END
> <Source_Id>
C05990

> <Synonyms>
Isoscoparine
 Isoscoparin
 C-Glucosyl-6 chrysoeriol
 Chrysoeriol 6-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoscoparine

> <Canonical_Smiles>
COc1cc(ccc1O)C2=CC(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3O2

> <MMDid>
3756

> <Molecular_Formula>
C22H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.116215

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   30.6541  -19.6175    0.0000 N   0  0
   31.7274  -20.3584    0.0000 C   0  0
   29.3708  -20.0375    0.0000 C   0  0  2  0  0  0
   31.1382  -18.2175    0.0000 C   0  0
   32.9639  -19.4483    0.0000 C   0  0
   31.8615  -21.7815    0.0000 N   0  0
   28.2275  -19.1800    0.0000 O   0  0
   28.9391  -21.2916    0.0000 C   0  0  1  0  0  0
   32.5906  -18.2234    0.0000 N   0  0
   34.2240  -20.0025    0.0000 C   0  0
   33.1915  -22.3707    0.0000 C   0  0
   27.1193  -19.9791    0.0000 C   0  0  1  0  0  0
   27.5508  -21.2916    0.0000 C   0  0  1  0  0  0
   29.5983  -22.5691    0.0000 O   0  0
   34.3872  -21.4958    0.0000 N   0  0
   35.3322  -19.1743    0.0000 N   0  0
   25.7951  -19.5476    0.0000 C   0  0
   27.0317  -22.5457    0.0000 O   0  0
   24.7568  -20.4749    0.0000 O   0  0
   23.3568  -20.4749    0.0000 P   0  0
   21.9628  -20.4749    0.0000 O   0  0
   23.3511  -21.8749    0.0000 O   0  0
   23.3511  -19.0809    0.0000 O   0  0
   21.2628  -19.2617    0.0000 C   0  0
   19.8686  -19.2617    0.0000 C   0  0
   21.9628  -18.0543    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C05993
HMDB06880

> <Synonyms>
Acetyl adenylate
 5'-Acetylphosphoadenosine
Acetyl adenylate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Acetyl adenylate

> <Canonical_Smiles>
CC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
3757

> <Molecular_Formula>
C12H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.073652

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   -0.1069   -0.2621    0.0000 C   0  0  1  0  0  0
    0.5448   -0.6345    0.0000 C   0  0
   -0.4862    0.3862    0.0000 C   0  0
   -0.7517   -0.6379    0.0000 C   0  0
    0.2655    0.3862    0.0000 O   0  0
    1.1897   -0.2586    0.0000 C   0  0
   -0.4897    1.1379    0.0000 C   0  0
   -1.4034   -0.2621    0.0000 O   0  0
   -0.7552   -1.3862    0.0000 O   0  0
    1.8345   -0.6345    0.0000 O   0  0
    1.1862    0.4931    0.0000 O   0  0
   -1.0241    1.6724    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
M  END
> <Source_Id>
C05994

> <Synonyms>
2-Propylmalate
 2-Propylmalic acid
 Malic acid, 2-propyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Propylmalate

> <Canonical_Smiles>
CCC[C@](O)(CC(=O)O)C(=O)O

> <MMDid>
3758

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -0.3448    0.7276    0.0000 C   0  0
    0.3034    0.3517    0.0000 N   0  0
   -0.3414    1.4793    0.0000 C   0  0
   -0.9897    0.3552    0.0000 N   0  0
    0.9552    0.7241    0.0000 C   0  0
    0.6759   -0.2931    0.0000 C   0  0
    0.3103    1.8517    0.0000 N   0  0
   -0.9897    1.8552    0.0000 C   0  0
   -1.6414    0.7276    0.0000 C   0  0
    0.9586    1.4724    0.0000 C   0  0
    1.5966    0.3483    0.0000 O   0  0
    0.3069   -0.9379    0.0000 C   0  0  1  0  0  0
   -1.6414    1.4793    0.0000 N   0  0
   -1.0000    2.6034    0.0000 O   0  0
   -2.2897    0.3586    0.0000 O   0  0
    1.6000    1.8552    0.0000 C   0  0
    0.6793   -1.5828    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.9379    0.0000 O   0  0
    0.3103   -2.2310    0.0000 C   0  0  1  0  0  0
    1.4310   -1.5828    0.0000 O   0  0
    0.6862   -2.8759    0.0000 C   0  0
   -0.4414   -2.2241    0.0000 O   0  0
    0.3069   -3.5207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  0
 17 20  1  6
 19 21  1  0
 19 22  1  1
 21 23  1  0
  7 10  1  0
  9 13  1  0
M  END
> <Source_Id>
C05995
HMDB04256

> <Synonyms>
7-Hydroxy-6-methyl-8-ribityl lumazine
7-Hydroxy-6-methyl-8-ribityl lumazine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7-Hydroxy-6-methyl-8-ribityl lumazine

> <Canonical_Smiles>
CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1

> <MMDid>
3759

> <Molecular_Formula>
C12H16N4O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.101901

$$$$

  SciTegic01210910582D

 54 56  0  0  0  0            999 V2000
    3.6586   -0.1724    0.0000 N   0  0
    3.2000   -0.3172    0.0000 C   0  0  2  0  0  0
    4.0345   -0.4379    0.0000 C   0  0
    3.8276    0.3241    0.0000 C   0  0
    2.7966   -0.0172    0.0000 O   0  0
    3.0448   -0.7655    0.0000 C   0  0  1  0  0  0
    4.4793   -0.1103    0.0000 C   0  0
    4.0828   -0.9414    0.0000 N   0  0
    4.3414    0.3207    0.0000 N   0  0
    2.4000   -0.3000    0.0000 C   0  0  1  0  0  0
    2.5586   -0.7655    0.0000 C   0  0  1  0  0  0
    3.1931   -1.2414    0.0000 O   0  0
    4.9276   -0.3103    0.0000 C   0  0
    4.5552   -1.1552    0.0000 C   0  0
    1.9379   -0.1552    0.0000 C   0  0
    2.3966   -1.2345    0.0000 O   0  0
    4.9793   -0.8379    0.0000 N   0  0
    5.3172   -0.0172    0.0000 N   0  0
    1.9241    0.3345    0.0000 O   0  0
    1.9000   -1.2345    0.0000 P   0  0
    1.4207    0.3414    0.0000 P   0  0
    1.8931   -0.7379    0.0000 O   0  0
    1.4000   -1.2276    0.0000 O   0  0
    1.8931   -1.7241    0.0000 O   0  0
    0.9276    0.3414    0.0000 O   0  0
    1.4207    0.8379    0.0000 O   0  0
    1.4207   -0.1621    0.0000 O   0  0
    0.4276    0.3414    0.0000 P   0  0
   -0.0690    0.3414    0.0000 O   0  0
    0.4276    0.8414    0.0000 O   0  0
    0.4276   -0.1621    0.0000 O   0  0
   -0.5000    0.5931    0.0000 C   0  0
   -0.9310    0.3414    0.0000 C   0  0
   -1.3621    0.5931    0.0000 C   0  0
   -1.0621   -0.1379    0.0000 C   0  0
   -0.6862   -0.0931    0.0000 C   0  0
   -1.7931    0.3414    0.0000 C   0  0
   -1.3655    1.0897    0.0000 O   0  0
   -2.2241    0.5931    0.0000 N   0  0
   -1.7931   -0.1552    0.0000 O   0  0
   -2.6517    0.3414    0.0000 C   0  0
   -3.0828    0.5931    0.0000 C   0  0
   -3.5172    0.3414    0.0000 C   0  0
   -3.9448    0.5931    0.0000 N   0  0
   -3.5172   -0.1552    0.0000 O   0  0
   -4.3724    0.3414    0.0000 C   0  0
   -4.8035    0.5931    0.0000 C   0  0
   -5.2379    0.3414    0.0000 S   0  0
   -5.6655    0.5862    0.0000 C   0  0
   -6.0931    0.3414    0.0000 C   0  0
   -6.5172    0.5862    0.0000 C   0  0
   -6.2793    1.0172    0.0000 C   0  0
   -6.7759    1.0172    0.0000 C   0  0
   -6.9586    0.3414    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C05997

> <Synonyms>
3-Hydroxyisopentyl-CoA
 3-Hydroxyisopentyl coenzyme A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyisopentyl-CoA

> <Canonical_Smiles>
CC(C)(O)CCSCCNC(O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3760

> <Molecular_Formula>
C26H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.20403

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
   24.1114  -20.4897    0.0000 N   0  0
   22.8802  -20.8188    0.0000 C   0  0  2  0  0  0
   25.1171  -21.2883    0.0000 C   0  0
   24.5807  -19.2953    0.0000 C   0  0
   21.8441  -20.0632    0.0000 O   0  0
   22.4963  -22.0135    0.0000 C   0  0  1  0  0  0
   26.2020  -20.5935    0.0000 C   0  0
   25.1901  -22.5681    0.0000 N   0  0
   25.8605  -19.3562    0.0000 N   0  0
   20.8019  -20.8006    0.0000 C   0  0  1  0  0  0
   21.1980  -22.0135    0.0000 C   0  0  1  0  0  0
   23.2580  -23.0436    0.0000 O   0  0
   27.3477  -21.1603    0.0000 C   0  0
   26.3421  -23.1532    0.0000 C   0  0
   19.6073  -20.4289    0.0000 C   0  0
   20.5580  -22.9278    0.0000 O   0  0
   27.4148  -22.4402    0.0000 N   0  0
   28.4509  -20.5203    0.0000 N   0  0
   17.8826  -21.2517    0.0000 O   0  0
   19.2112  -22.9156    0.0000 P   0  0
   15.7494  -22.1598    0.0000 P   0  0
   17.9618  -22.9460    0.0000 O   0  0
   19.1990  -24.1954    0.0000 O   0  0
   19.1714  -21.5320    0.0000 O   0  0
   15.7494  -24.7379    0.0000 O   0  0
   15.7310  -20.7764    0.0000 O   0  0
   14.4756  -22.1476    0.0000 O   0  0
   15.7494  -27.3647    0.0000 P   0  0
   17.1328  -27.3647    0.0000 O   0  0
   15.7432  -28.7483    0.0000 O   0  0
   14.4816  -27.3647    0.0000 O   0  0
   18.3213  -26.6639    0.0000 C   0  0
   19.5159  -27.3585    0.0000 C   0  0
   20.7166  -26.6577    0.0000 C   0  0
   19.5159  -28.7361    0.0000 C   0  0
   19.5097  -25.9751    0.0000 C   0  0
   21.8258  -27.2977    0.0000 C   0  0
   20.7044  -25.2741    0.0000 O   0  0
   23.0205  -26.6029    0.0000 N   0  0
   21.8197  -28.6812    0.0000 O   0  0
   24.2150  -27.2916    0.0000 C   0  0
   25.4034  -26.5968    0.0000 C   0  0
   26.5981  -27.2855    0.0000 C   0  0
   27.7987  -26.5846    0.0000 N   0  0
   26.5919  -28.6690    0.0000 O   0  0
   28.9934  -27.2794    0.0000 C   0  0
   30.1878  -26.5786    0.0000 C   0  0
   31.3825  -27.2734    0.0000 S   0  0
   32.5709  -26.5724    0.0000 C   0  0
   33.7656  -27.2672    0.0000 C   0  0
   32.5649  -25.1890    0.0000 O   0  0
   34.9601  -26.5664    0.0000 C   0  0
   36.1725  -27.2664    0.0000 C   0  0
   34.9546  -25.2002    0.0000 O   0  0
   36.1725  -25.8664    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
M  END
> <Source_Id>
C05998
HMDB06870

> <Synonyms>
3-Hydroxyisovaleryl-CoA
 3-Hydroxyisovaleryl coenzyme A
3-Hydroxyisovaleryl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxyisovaleryl-CoA

> <Canonical_Smiles>
CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3761

> <Molecular_Formula>
C26H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.167645

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.2586    0.0000    0.0000 C   0  0  3  0  0  0
    0.3897    0.3759    0.0000 C   0  0
   -0.9103    0.3759    0.0000 C   0  0
   -0.2586   -0.7517    0.0000 O   0  0
    1.0379    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  2  0
M  END
> <Source_Id>
C05999
HMDB03052
HMDB06949
LACTALD
C05999

> <Synonyms>
Lactaldehyde
 2-Hydroxypropionaldehyde
 2-Hydroxypropanal
Lactaldehyde
Lactaldehyde
L-lactaldehyde
Lactaldehyde

> <Source>
KEGG_Compound
HMDB
HMDB
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lactaldehyde

> <Canonical_Smiles>
CC(O)C=O

> <MMDid>
3762

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
   26.5845  -22.1577    0.0000 N   0  0
   26.0541  -24.3849    0.0000 C   0  0  2  0  0  0
   24.3456  -22.1577    0.0000 C   0  0
   26.5904  -20.8675    0.0000 C   0  0
   24.9939  -23.6188    0.0000 O   0  0
   25.6654  -25.5926    0.0000 C   0  0  1  0  0  0
   24.3456  -20.8675    0.0000 C   0  0
   23.2204  -22.8175    0.0000 N   0  0
   25.4711  -20.2135    0.0000 N   0  0
   23.9509  -24.3671    0.0000 C   0  0  1  0  0  0
   24.3574  -25.5926    0.0000 C   0  0  1  0  0  0
   26.3491  -26.4828    0.0000 O   0  0
   23.2204  -20.2253    0.0000 C   0  0
   22.1126  -22.1577    0.0000 C   0  0
   22.7549  -23.9899    0.0000 C   0  0
   23.7035  -26.5117    0.0000 O   0  0
   22.1126  -20.8675    0.0000 N   0  0
   23.2204  -19.0114    0.0000 N   0  0
   21.0695  -24.8912    0.0000 O   0  0
   22.3424  -26.4999    0.0000 P   0  0
   18.9549  -24.8443    0.0000 P   0  0
   22.2963  -25.2099    0.0000 O   0  0
   21.1580  -26.4591    0.0000 O   0  0
   22.3310  -27.7902    0.0000 O   0  0
   18.9549  -27.6249    0.0000 O   0  0
   18.9667  -23.4777    0.0000 O   0  0
   17.7408  -24.8912    0.0000 O   0  0
   18.9606  -30.3112    0.0000 P   0  0
   20.2982  -30.2818    0.0000 O   0  0
   18.9434  -31.8253    0.0000 O   0  0
   17.6763  -30.2876    0.0000 O   0  0
   21.3998  -29.6453    0.0000 C   0  0
   22.5133  -30.2818    0.0000 C   0  0
   23.6210  -29.6453    0.0000 C   0  0
   22.5657  -31.4246    0.0000 C   0  0
   22.5539  -29.0324    0.0000 C   0  0
   24.7345  -30.2818    0.0000 C   0  0
   23.6210  -28.5722    0.0000 O   0  0
   25.8421  -29.6453    0.0000 N   0  0
   24.7345  -31.4958    0.0000 O   0  0
   26.9498  -30.2818    0.0000 C   0  0
   28.0633  -29.6453    0.0000 C   0  0
   29.1709  -30.2818    0.0000 C   0  0
   30.2787  -29.6453    0.0000 N   0  0
   29.1709  -31.5661    0.0000 O   0  0
   31.3921  -30.2818    0.0000 C   0  0
   32.4998  -29.6396    0.0000 C   0  0
   33.6072  -30.2818    0.0000 S   0  0
   34.8124  -29.6100    0.0000 C   0  0
   36.0249  -30.3100    0.0000 C   0  0  2  0  0  0
   37.2373  -29.6100    0.0000 C   0  0
   34.8230  -28.2104    0.0000 O   0  0
   36.0249  -31.7098    0.0000 C   0  0
   37.2373  -28.2100    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 50 53  1  6
 51 54  1  0
M  END
> <Source_Id>
C06000

> <Synonyms>
(S)-3-Hydroxyisobutyryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-3-Hydroxyisobutyryl-CoA

> <Canonical_Smiles>
C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3763

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  2  0  0  0
    0.5138    0.0586    0.0000 C   0  0
   -0.9207    0.0552    0.0000 C   0  0
   -0.2069   -1.1828    0.0000 C   0  0
    1.2310   -0.3483    0.0000 O   0  0
    0.5103    0.8897    0.0000 O   0  0
   -0.9241    0.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C06001

> <Synonyms>
(S)-3-Hydroxyisobutyrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-3-Hydroxyisobutyrate

> <Canonical_Smiles>
C[C@@H](CO)C(=O)O

> <MMDid>
3764

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0  2  0  0  0
    0.5138    0.0586    0.0000 C   0  0
   -0.9207    0.0552    0.0000 C   0  0
   -0.2069   -1.1828    0.0000 C   0  0
    1.2310   -0.3483    0.0000 O   0  0
    0.5103    0.8897    0.0000 O   0  0
   -0.9241    0.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  2  0
M  END
> <Source_Id>
C06002

> <Synonyms>
(S)-Methylmalonate semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Methylmalonate semialdehyde

> <Canonical_Smiles>
C[C@@H](C=O)C(=O)O

> <MMDid>
3765

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   21.5348  -15.8515    0.0000 C   0  0  2  0  0  0
   22.7478  -16.5574    0.0000 C   0  0  2  0  0  0
   20.3156  -16.5574    0.0000 C   0  0
   22.2215  -14.6386    0.0000 C   0  0
   20.8289  -14.6386    0.0000 O   0  0
   23.9669  -15.8515    0.0000 C   0  0
   22.7413  -18.0900    0.0000 O   0  0
   19.1091  -15.8643    0.0000 C   0  0
   25.1671  -16.5574    0.0000 O   0  0
   23.9606  -14.4460    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C06007

> <Synonyms>
(R)-2,3-Dihydroxy-3-methylpentanoate
 (R)-2,3-Dihydroxy-3-methylvalerate
 (2R,3R)-2,3-Dihydroxy-3-methylpentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2,3-Dihydroxy-3-methylpentanoate

> <Canonical_Smiles>
CC[C@@](C)(O)[C@@H](O)C(=O)O

> <MMDid>
3766

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.2724   -0.0069    0.0000 C   0  0
    0.4759    0.0034    0.0000 N   0  0
   -0.6517    0.6414    0.0000 C   0  0
   -0.6448   -0.6586    0.0000 C   0  0
    1.2276    0.0103    0.0000 S   0  0
   -1.4000    0.6379    0.0000 C   0  0
   -1.3966   -0.6621    0.0000 C   0  0
    1.2310   -0.7379    0.0000 O   0  0
    1.2276    0.7621    0.0000 O   0  0
    1.9759    0.0207    0.0000 O   0  5
   -1.7724   -0.0138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 11  2  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C06011
BENZENAMINE-SULFATE

> <Synonyms>
Benzenamine sulfate
benzenamine sulfate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzenamine sulfate

> <Canonical_Smiles>
[O-]S(=O)(=O)Nc1ccccc1

> <MMDid>
3767

> <Molecular_Formula>
C6H6NO3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
172.006291

$$$$

  SciTegic01210910582D

 37 39  0  0  0  0            999 V2000
    3.6483   -0.7310    0.0000 C   0  0  2  0  0  0
    4.0586    0.2310    0.0000 N   0  0
    3.0483   -0.3034    0.0000 O   0  0
    3.4138   -1.4379    0.0000 C   0  0
    4.6931    0.6034    0.0000 C   0  0
    3.4103    0.6034    0.0000 C   0  0
    2.4517   -0.7310    0.0000 C   0  0  1  0  0  0
    2.6828   -1.4379    0.0000 C   0  0  1  0  0  0
    4.6931    1.3448    0.0000 N   0  0
    5.3345    0.2345    0.0000 O   0  0
    3.4103    1.3448    0.0000 C   0  0
    1.9966   -0.0483    0.0000 C   0  0
    2.3034   -2.0793    0.0000 O   0  0
    4.0552    1.7172    0.0000 C   0  0
    2.7759    1.7172    0.0000 C   0  0
    1.2138    0.3621    0.0000 O   0  0
    4.0552    2.4483    0.0000 O   0  0
    0.3414    0.3621    0.0000 P   0  0
   -0.5379    0.3621    0.0000 O   0  0
    0.3310    1.2414    0.0000 O   0  0
    0.3310   -0.5207    0.0000 O   0  0
   -1.4172    0.3621    0.0000 P   0  0
   -2.2966    0.3621    0.0000 O   0  0
   -1.4241    1.2414    0.0000 O   0  0
   -1.4241   -0.5207    0.0000 O   0  0
   -3.0552   -0.0828    0.0000 C   0  0  1  0  0  0
   -3.8172    0.3517    0.0000 O   0  0
   -3.0552   -0.9586    0.0000 C   0  0  1  0  0  0
   -4.5759   -0.0828    0.0000 C   0  0  1  0  0  0
   -3.8172   -1.4034    0.0000 C   0  0  2  0  0  0
   -2.2966   -1.4034    0.0000 O   0  0
   -4.5759   -0.9586    0.0000 C   0  0  2  0  0  0
   -5.3448    0.3517    0.0000 C   0  0
   -3.8276   -2.2828    0.0000 O   0  0
   -5.3448   -1.4000    0.0000 O   0  0
   -5.3483    1.2379    0.0000 O   0  0
   -6.0966   -0.0724    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
 33 37  2  0
  7  8  1  0
 11 14  1  0
 30 32  1  0
M  END
> <Source_Id>
C06017

> <Synonyms>
dTDP-D-glucuronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-glucuronate

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)O2)C(=O)NC1=O

> <MMDid>
3768

> <Molecular_Formula>
C16H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.055027

$$$$

  SciTegic01210910582D

 38 40  0  0  0  0            999 V2000
    3.8690    0.1069    0.0000 C   0  0  2  0  0  0
    4.2966    1.3207    0.0000 N   0  0
    3.2000    0.5793    0.0000 O   0  0
    3.6138   -0.6759    0.0000 C   0  0
    3.5931    1.7379    0.0000 C   0  0
    5.0138    1.7379    0.0000 C   0  0
    2.5448    0.1069    0.0000 C   0  0  1  0  0  0
    2.7931   -0.6759    0.0000 C   0  0  1  0  0  0
    3.5931    2.5655    0.0000 N   0  0
    2.8828    1.3345    0.0000 O   0  0
    5.0138    2.5655    0.0000 C   0  0
    1.7690    0.3621    0.0000 C   0  0
    2.3138   -1.3310    0.0000 O   0  0
    4.3000    2.9724    0.0000 C   0  0
    5.7207    2.9724    0.0000 C   0  0
    1.1655   -0.1793    0.0000 O   0  0
    4.2966    3.7897    0.0000 O   0  0
    0.3483   -0.1759    0.0000 P   0  0
   -0.4690   -0.1759    0.0000 O   0  0
    0.3483    0.6345    0.0000 O   0  0
    0.3483   -0.9966    0.0000 O   0  0
   -1.2862   -0.1759    0.0000 P   0  0
   -2.1000   -0.1793    0.0000 O   0  0
   -1.2862    0.6345    0.0000 O   0  0
   -1.2862   -0.9966    0.0000 O   0  0
   -2.8069   -0.5862    0.0000 C   0  0  2  0  0  0
   -2.8069   -1.4000    0.0000 C   0  0  1  0  0  0
   -3.5207   -0.1793    0.0000 O   0  0
   -3.5207   -1.8138    0.0000 C   0  0  2  0  0  0
   -2.1000   -1.8138    0.0000 O   0  0
   -4.2276   -0.5862    0.0000 C   0  0  1  0  0  0
   -4.2276   -1.4000    0.0000 C   0  0  1  0  0  0
   -3.5207   -2.6276    0.0000 O   0  0
   -4.9241   -0.1793    0.0000 C   0  0
   -4.9241   -1.8138    0.0000 N   0  0
   -5.7345   -1.8138    0.0000 C   0  0
   -6.1448   -2.5138    0.0000 C   0  0
   -6.1379   -1.1069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C06018

> <Synonyms>
dTDP-4-acetamido-4,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-acetamido-4,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)C

> <MMDid>
3769

> <Molecular_Formula>
C18H29N3O15P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.107396

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    9.1700  -15.9600    0.0000 C   0  0  2  0  0  0
   10.3600  -16.6600    0.0000 C   0  0  1  0  0  0
    7.9800  -16.6600    0.0000 C   0  0
    9.1700  -14.5600    0.0000 O   0  0
   11.6200  -15.9600    0.0000 C   0  0
   10.3600  -18.0600    0.0000 O   0  0
    6.7200  -15.9600    0.0000 C   0  0  1  0  0  0
    7.9800  -18.0600    0.0000 O   0  0
   12.8100  -16.6600    0.0000 O   0  0
    5.5300  -16.6600    0.0000 C   0  0
   14.2100  -16.6600    0.0000 P   0  0
   15.6100  -16.6600    0.0000 O   0  0
   14.2100  -15.2600    0.0000 O   0  0
   14.2100  -18.0600    0.0000 O   0  0
    4.3400  -15.9600    0.0000 O   0  0
    6.7200  -14.5600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 10 15  1  0
  7 16  1  1
M  END
> <Source_Id>
C06019

> <Synonyms>
D-arabino-3-Hexulose 6-phosphate
 D-arabino-6-Phospho-hex-3-ulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-arabino-3-Hexulose 6-phosphate

> <Canonical_Smiles>
OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
3770

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
   62.5974  -32.8296    0.0000 C   0  0  2  0  0  0
   64.0048  -30.8616    0.0000 N   0  0
   61.5337  -31.9634    0.0000 O   0  0
   62.1005  -34.1098    0.0000 C   0  0  1  0  0  0
   62.8011  -30.1800    0.0000 C   0  0
   65.1960  -30.1610    0.0000 C   0  0
   60.3809  -32.7086    0.0000 C   0  0  1  0  0  0
   60.7311  -34.0333    0.0000 C   0  0  1  0  0  0
   62.7821  -35.3008    0.0000 O   0  0
   62.7884  -28.7916    0.0000 N   0  0
   61.5974  -30.8616    0.0000 O   0  0
   65.1895  -28.7789    0.0000 C   0  0
   59.0561  -32.3520    0.0000 C   0  0
   60.0306  -35.2245    0.0000 O   0  0
   63.9858  -28.0910    0.0000 C   0  0
   58.6994  -31.0208    0.0000 O   0  0
   63.9731  -26.7026    0.0000 O   0  0
   57.3173  -31.0208    0.0000 P   0  0
   55.9288  -31.0208    0.0000 O   0  0
   57.3110  -29.6387    0.0000 O   0  0
   57.3110  -32.4092    0.0000 O   0  0
   54.5467  -31.0208    0.0000 P   0  0
   53.1583  -31.0208    0.0000 O   0  0
   54.5404  -29.6387    0.0000 O   0  0
   54.5404  -32.4092    0.0000 O   0  0
   51.9736  -31.7214    0.0000 C   0  0  2  0  0  0
   51.9736  -33.1098    0.0000 C   0  0  1  0  0  0
   50.7763  -31.0273    0.0000 O   0  0
   50.7763  -33.7978    0.0000 C   0  0  2  0  0  0
   53.1583  -33.7978    0.0000 N   0  0
   49.5724  -31.7214    0.0000 C   0  0  1  0  0  0
   49.5724  -33.1098    0.0000 C   0  0  1  0  0  0
   50.7571  -35.1862    0.0000 O   0  0
   48.3752  -31.0273    0.0000 C   0  0
   48.3752  -33.7914    0.0000 O   0  0
   50.7509  -36.5684    0.0000 C   0  0
   48.3687  -29.6451    0.0000 O   0  0
   51.9418  -37.2562    0.0000 C   0  0
   49.5534  -37.2562    0.0000 O   0  0
   53.1393  -36.5619    0.0000 C   0  0
   54.3302  -37.2498    0.0000 C   0  0
   53.1265  -35.1798    0.0000 O   0  0
   55.5212  -36.5556    0.0000 C   0  0
   56.7186  -37.2435    0.0000 C   0  0
   57.9096  -36.5492    0.0000 C   0  0
   59.1008  -37.2307    0.0000 C   0  0
   60.2917  -36.5429    0.0000 C   0  0
   61.4892  -37.2243    0.0000 C   0  0
   62.6801  -36.5302    0.0000 C   0  0
   63.8711  -37.2180    0.0000 C   0  0
   65.0685  -36.5237    0.0000 C   0  0
   66.2595  -37.2115    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  6
 33 36  1  0
 34 37  1  0
 36 38  1  0
 36 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C06022

> <Synonyms>
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine
 UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H](CO)[C@H]1O

> <MMDid>
3771

> <Molecular_Formula>
C29H51N3O18P2

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.264291

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.7724   -0.0690    0.0000 C   0  0
   -0.3552    0.6448    0.0000 C   0  0  2  0  0  0
   -1.7862   -0.0621    0.0000 O   0  0
   -0.3655   -0.7828    0.0000 C   0  0  1  0  0  0
    0.4690    0.6379    0.0000 O   0  0
   -0.7621    1.3586    0.0000 C   0  0
   -2.6103   -0.0517    0.0000 C   0  0  2  0  0  0
    0.4621   -0.7897    0.0000 C   0  0  2  0  0  0
   -0.7828   -1.4966    0.0000 O   0  0
    0.8793   -0.0793    0.0000 C   0  0
   -0.2414    2.1000    0.0000 O   0  0
   -3.0172    0.6690    0.0000 O   0  0
   -3.0310   -0.7621    0.0000 C   0  0  1  0  0  0
    0.8690   -1.5069    0.0000 N   0  0
    2.0172   -0.0828    0.0000 O   0  0
   -3.8414    0.6759    0.0000 C   0  0  1  0  0  0
   -3.8552   -0.7517    0.0000 C   0  0  2  0  0  0
   -2.6276   -1.4793    0.0000 N   0  0
    2.8414   -0.0690    0.0000 C   0  0  2  0  0  0
   -4.2621   -0.0379    0.0000 C   0  0  2  0  0  0
   -4.2483    1.3931    0.0000 C   0  0
   -4.2759   -1.4621    0.0000 O   0  0
    3.2448    0.6517    0.0000 C   0  0  2  0  0  0
    3.2655   -0.7759    0.0000 C   0  0  1  0  0  0
   -5.0862   -0.0276    0.0000 O   0  0
   -3.8276    2.1034    0.0000 O   0  0
    4.0690    0.6655    0.0000 O   0  0
    2.8207    1.3621    0.0000 C   0  0
    4.0897   -0.7621    0.0000 C   0  0  2  0  0  0
    2.8655   -1.4966    0.0000 O   0  0
    4.4931   -0.0448    0.0000 C   0  0  2  0  0  0
    3.2241    2.0828    0.0000 O   0  0
    4.5138   -1.4724    0.0000 N   0  0
    5.3172   -0.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 27 31  1  0
 28 32  1  0
 29 33  1  6
 31 34  1  1
  8 10  1  0
 17 20  1  0
 29 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10   1   2   4   5   6   8   9  10  11  14
M  SBL   1  2   2  14
M  SDI   1  4   -1.1690   -0.4621   -1.1690    0.3690
M  SDI   1  4    1.3103    0.3483    1.3103   -0.4724
M  END
> <Source_Id>
C06023
HMDB04270

> <Synonyms>
D-Glucosaminide
D-Glucosaminide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucosaminide

> <Canonical_Smiles>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OC2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O

> <MMDid>
3772

> <Molecular_Formula>
C18H35N3O13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.216992

$$$$

  SciTegic01210910582D

110112  0  0  1  0            999 V2000
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   -2.0966   -4.2517    0.0000 C   0  0
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   -2.5483   -4.5138    0.0000 C   0  0
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    5.5552   -3.5000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
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  2  6  1  6
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100102  1  0
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105107  1  0
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108110  1  0
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 40 47  1  0
 43 51  1  0
M  END
> <Source_Id>
C06024

> <Synonyms>
3-Deoxy-D-manno-octulosonyl-lipid IV(A)
 KDO-lipid IV(A)
 3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta- hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Deoxy-D-manno-octulosonyl-lipid IV(A)

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(=O)O)[C@@H](OP(=O)(O)O)[C@H](OC(=O)CC(O)CCCCCCCCCCC)[C@H]2NC(=O)CC(O)CCCCCCCCCCC)
[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
3773

> <Molecular_Formula>
C76H142N2O30P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
2

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1624.912272

$$$$

  SciTegic01210910582D

125128  0  0  1  0            999 V2000
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   -1.5552   -4.5103    0.0000 C   0  0
   -3.8000   -5.2862    0.0000 C   0  0
    4.2724   -1.1621    0.0000 C   0  0
    3.3793   -2.6966    0.0000 C   0  0
   -2.0035   -4.7690    0.0000 C   0  0
    4.7276   -1.4241    0.0000 C   0  0
    3.8276   -2.9483    0.0000 C   0  0
    4.7241   -1.9414    0.0000 C   0  0
    3.8276   -3.4690    0.0000 C   0  0
    5.1724   -2.2034    0.0000 C   0  0
    4.2724   -3.7276    0.0000 C   0  0
    5.1690   -2.7207    0.0000 C   0  0
    4.2724   -4.2448    0.0000 C   0  0
    5.6172   -2.9793    0.0000 C   0  0
    4.7207   -4.5034    0.0000 C   0  0
    5.6172   -3.4966    0.0000 C   0  0
    4.7207   -5.0241    0.0000 C   0  0
    6.0655   -3.7586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 12 20  2  0
 13 21  1  0
 14 22  1  0
 14 23  2  0
 15 24  1  0
 17 25  1  0
 26 21  1  1
 22 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  0
 26 34  1  0
 27 35  1  0
 27 36  1  0
 28 37  1  0
 30 38  1  0
 31 39  1  0
 32 40  1  0
 32 41  2  0
 33 42  1  0
 33 43  1  6
 34 44  1  0
 35 45  1  0
 37 46  1  0
 38 47  1  1
 38 48  1  0
 39 49  1  1
 42 50  1  0
 42 51  1  1
 44 52  1  6
 45 53  1  0
 46 54  1  0
 55 47  1  6
 48 56  1  1
 49 57  1  0
 49 58  1  6
 50 59  1  6
 51 60  1  0
 52 61  1  0
 53 62  1  0
 54 63  1  0
 55 64  1  0
 55 65  1  0
 55 66  1  1
 57 67  1  0
 59 68  1  0
 60 69  1  0
 60 70  2  0
 61 71  1  0
 61 72  1  0
 61 73  2  0
 62 74  1  0
 63 75  1  0
 64 76  1  0
 65 77  1  0
 66 78  1  0
 66 79  2  0
 68 80  1  0
 68 81  2  0
 69 82  1  0
 74 83  1  0
 75 84  1  0
 76 85  1  0
 76 86  1  1
 77 87  1  1
 80 88  1  0
 82 89  1  0
 82 90  1  0
 83 91  1  0
 84 92  1  0
 85 93  1  1
 86 94  1  0
 86 95  1  6
 88 96  1  0
 88 97  1  0
 89 98  1  0
 91 99  1  0
 92100  1  0
 94101  1  0
 96102  1  0
 98103  1  0
 99104  1  0
100105  1  0
102106  1  0
103107  1  0
104108  1  0
105109  1  0
106110  1  0
107111  1  0
108112  1  0
110113  1  0
111114  1  0
113115  1  0
114116  1  0
115117  1  0
116118  1  0
117119  1  0
118120  1  0
119121  1  0
120122  1  0
121123  1  0
122124  1  0
123125  1  0
  7 10  1  0
 39 48  1  0
 44 50  1  0
 77 85  1  0
M  END
> <Source_Id>
C06025

> <Synonyms>
Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)
 KDO2-lipid IV(A)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C
(=O)O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(=O)O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
3774

> <Molecular_Formula>
C84H154N2O37P2

> <H_Count>
154

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
2

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1844.970577

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
   21.6313  -19.4619    0.0000 N   0  0
   21.1115  -21.6881    0.0000 C   0  0  1  0  0  0
   19.3868  -19.4619    0.0000 C   0  0
   21.6435  -18.1532    0.0000 C   0  0
   20.7139  -22.8990    0.0000 C   0  0  1  0  0  0
   20.0412  -20.9174    0.0000 O   0  0
   19.3868  -18.1532    0.0000 C   0  0
   18.2675  -20.1101    0.0000 N   0  0
   20.5182  -17.4986    0.0000 N   0  0
   19.4051  -22.8990    0.0000 C   0  0  1  0  0  0
   21.4722  -23.9264    0.0000 O   0  0
   18.9954  -21.6758    0.0000 C   0  0  1  0  0  0
   18.2675  -17.5109    0.0000 C   0  0
   17.1607  -19.4619    0.0000 C   0  0
   18.7446  -23.8103    0.0000 O   0  0
   17.8029  -21.2967    0.0000 C   0  0
   17.1607  -18.1532    0.0000 N   0  0
   18.2675  -16.2327    0.0000 N   0  0
   17.3870  -23.8041    0.0000 P   0  0
   16.0353  -22.1222    0.0000 O   0  0
   17.3387  -22.5748    0.0000 O   0  0
   16.1270  -23.8346    0.0000 O   0  0
   17.3747  -25.1006    0.0000 O   0  0
   13.9865  -22.1467    0.0000 P   0  0
   13.9865  -24.8623    0.0000 O   0  0
   13.9987  -20.8502    0.0000 O   0  0
   12.6962  -22.1284    0.0000 O   0  0
   13.9987  -27.4797    0.0000 P   0  0
   15.3321  -27.5252    0.0000 O   0  0
   13.9743  -29.0087    0.0000 O   0  0
   12.7022  -27.5375    0.0000 O   0  0
   16.4450  -26.8192    0.0000 C   0  0
   17.5581  -27.4552    0.0000 C   0  0
   18.6652  -26.8192    0.0000 C   0  0
   17.5399  -28.6050    0.0000 C   0  0
   17.6037  -26.1982    0.0000 C   0  0
   19.7720  -27.4552    0.0000 C   0  0
   18.6652  -25.5287    0.0000 O   0  0
   20.8912  -26.8192    0.0000 N   0  0
   19.7720  -28.7457    0.0000 O   0  0
   22.0043  -27.4552    0.0000 C   0  0
   23.1236  -26.8131    0.0000 C   0  0
   24.2305  -27.4552    0.0000 C   0  0
   25.3373  -26.8131    0.0000 N   0  0
   24.2305  -28.7457    0.0000 O   0  0
   26.4567  -27.4552    0.0000 C   0  0
   27.5698  -26.8131    0.0000 C   0  0
   28.6766  -27.4552    0.0000 S   0  0
   29.7898  -26.8192    0.0000 C   0  0
   30.9518  -27.4859    0.0000 C   0  0  1  0  0  0
   29.8476  -25.6082    0.0000 O   0  0
   32.1259  -26.8069    0.0000 C   0  0  1  0  0  0
   30.9578  -28.8436    0.0000 C   0  0
   33.3002  -27.4797    0.0000 C   0  0
   34.4683  -26.8009    0.0000 O   0  0
   33.3002  -28.8373    0.0000 O   0  0
   32.1231  -25.4100    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  1
 52 54  1  0
 54 55  1  0
 54 56  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 52 57  1  6
M  END
> <Source_Id>
C06027

> <Synonyms>
L-erythro-3-Methylmalyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-erythro-3-Methylmalyl-CoA

> <Canonical_Smiles>
C[C@H]([C@H](O)C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3775

> <Molecular_Formula>
C26H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.141825

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
   22.4006  -15.9614    0.0000 N   0  0
   21.8808  -18.1875    0.0000 C   0  0  1  0  0  0
   20.1562  -15.9614    0.0000 C   0  0
   22.4128  -14.6527    0.0000 C   0  0
   21.4832  -19.3984    0.0000 C   0  0  1  0  0  0
   20.8105  -17.4169    0.0000 O   0  0
   20.1562  -14.6527    0.0000 C   0  0
   19.0369  -16.6096    0.0000 N   0  0
   21.2875  -13.9982    0.0000 N   0  0
   20.1745  -19.3984    0.0000 C   0  0  1  0  0  0
   22.2415  -20.4258    0.0000 O   0  0
   19.7648  -18.1752    0.0000 C   0  0  1  0  0  0
   19.0369  -14.0105    0.0000 C   0  0
   17.9301  -15.9614    0.0000 C   0  0
   19.5140  -20.3097    0.0000 O   0  0
   18.5723  -17.7961    0.0000 C   0  0
   17.9301  -14.6527    0.0000 N   0  0
   19.0369  -12.7323    0.0000 N   0  0
   18.1564  -20.3035    0.0000 P   0  0
   16.8048  -18.6216    0.0000 O   0  0
   18.1081  -19.0742    0.0000 O   0  0
   16.8965  -20.3340    0.0000 O   0  0
   18.1441  -21.5999    0.0000 O   0  0
   14.7560  -18.6461    0.0000 P   0  0
   14.7560  -21.3616    0.0000 O   0  0
   14.7682  -17.3497    0.0000 O   0  0
   13.4658  -18.6278    0.0000 O   0  0
   14.7682  -23.9789    0.0000 P   0  0
   16.1016  -23.9544    0.0000 O   0  0
   14.7438  -25.5079    0.0000 O   0  0
   13.4718  -23.9667    0.0000 O   0  0
   17.2145  -23.3185    0.0000 C   0  0
   18.3275  -23.9544    0.0000 C   0  0
   19.4346  -23.3185    0.0000 C   0  0
   18.3093  -25.1042    0.0000 C   0  0
   18.3031  -22.6275    0.0000 C   0  0
   20.5414  -23.9544    0.0000 C   0  0
   19.4346  -22.0280    0.0000 O   0  0
   21.6605  -23.3185    0.0000 N   0  0
   20.5414  -25.2449    0.0000 O   0  0
   22.7736  -23.9544    0.0000 C   0  0
   23.8928  -23.3124    0.0000 C   0  0
   24.9997  -23.9544    0.0000 C   0  0
   26.1065  -23.3124    0.0000 N   0  0
   24.9997  -25.2449    0.0000 O   0  0
   27.2258  -23.9544    0.0000 C   0  0
   28.3389  -23.3124    0.0000 C   0  0
   29.4457  -23.9544    0.0000 S   0  0
   30.5588  -23.3185    0.0000 C   0  0
   31.7208  -23.9851    0.0000 C   0  0
   30.5466  -22.1075    0.0000 O   0  0
   32.8949  -23.3062    0.0000 C   0  0
   31.7268  -25.3428    0.0000 C   0  0
   34.0691  -23.9789    0.0000 C   0  0
   35.2372  -23.3002    0.0000 O   0  0
   34.0691  -25.3365    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C06028

> <Synonyms>
Mesaconyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesaconyl-CoA

> <Canonical_Smiles>
C\C(=C/C(=O)O)\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
3776

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.3276   -0.1862    0.0000 C   0  0  1  0  0  0
   -0.3241    0.1862    0.0000 C   0  0  1  0  0  0
    0.9759    0.1897    0.0000 C   0  0
    0.3241   -0.9379    0.0000 C   0  0
   -0.9724   -0.1897    0.0000 C   0  0
   -0.3276    0.9414    0.0000 O   0  0
    1.6276   -0.1862    0.0000 O   0  0
    0.9724    0.9448    0.0000 O   0  0
   -1.6241    0.1828    0.0000 O   0  0
   -0.9759   -0.9448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C06029

> <Synonyms>
L-threo-3-Methylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-threo-3-Methylmalate

> <Canonical_Smiles>
C[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
3777

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.3276   -0.1862    0.0000 C   0  0  1  0  0  0
   -0.3241    0.1862    0.0000 C   0  0
    0.9759    0.1897    0.0000 C   0  0
    0.3241   -0.9379    0.0000 C   0  0
   -0.9724   -0.1897    0.0000 C   0  0
   -0.3276    0.9414    0.0000 O   0  0
    1.6276   -0.1862    0.0000 O   0  0
    0.9724    0.9448    0.0000 O   0  0
   -1.6241    0.1828    0.0000 O   0  0
   -0.9759   -0.9448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C06030

> <Synonyms>
Methyloxaloacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyloxaloacetate

> <Canonical_Smiles>
C[C@H](C(=O)O)C(=O)C(=O)O

> <MMDid>
3778

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.021525

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.3241   -0.1862    0.0000 C   0  0  2  0  0  0
   -0.3207    0.1862    0.0000 C   0  0  2  0  0  0
    0.9759    0.1897    0.0000 C   0  0
    0.3207   -0.9379    0.0000 C   0  0
   -0.9724   -0.1897    0.0000 C   0  0
   -0.3241    0.9414    0.0000 O   0  0
    1.6241   -0.1862    0.0000 O   0  0
    0.9690    0.9448    0.0000 O   0  0
   -1.6207    0.1828    0.0000 O   0  0
   -0.9759   -0.9448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C06031

> <Synonyms>
D-threo-3-Methylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-threo-3-Methylmalate

> <Canonical_Smiles>
C[C@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
3779

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    0.3241   -0.1862    0.0000 C   0  0  1  0  0  0
   -0.3207    0.1862    0.0000 C   0  0  2  0  0  0
    0.9759    0.1897    0.0000 C   0  0
    0.3207   -0.9379    0.0000 C   0  0
   -0.9724   -0.1897    0.0000 C   0  0
   -0.3241    0.9414    0.0000 O   0  0
    1.6241   -0.1862    0.0000 O   0  0
    0.9690    0.9448    0.0000 O   0  0
   -1.6207    0.1828    0.0000 O   0  0
   -0.9759   -0.9448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C06032

> <Synonyms>
D-erythro-3-Methylmalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-erythro-3-Methylmalate

> <Canonical_Smiles>
C[C@@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
3780

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   24.7745  -20.2949    0.0000 C   0  0
   25.9915  -19.5968    0.0000 C   0  0
   23.5640  -19.6032    0.0000 C   0  0
   24.0634  -21.4991    0.0000 O   0  0
   25.4599  -21.4991    0.0000 C   0  0
   27.2020  -20.2949    0.0000 O   0  0
   25.9787  -18.1877    0.0000 O   0  0
   22.3534  -20.3014    0.0000 C   0  0
   21.1364  -19.6032    0.0000 C   0  0
   22.3406  -21.7105    0.0000 O   0  0
   19.9194  -20.2949    0.0000 O   0  0
   21.1299  -18.2006    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C06033
CPD-89

> <Synonyms>
Parapyruvate
 4-Hydroxy-4-methyl-2-oxoglutarate
4-hydroxy-4-carboxy-2-oxovalerate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Parapyruvate

> <Canonical_Smiles>
CC(O)(CC(=O)C(=O)O)C(=O)O

> <MMDid>
3781

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   -0.6000   -0.1103    0.0000 C   0  0  1  0  0  0
   -1.2552    0.2655    0.0000 C   0  0
    0.0517    0.2621    0.0000 C   0  0
   -0.2172   -0.7586    0.0000 C   0  0
   -0.9690   -0.7586    0.0000 O   0  0
   -1.9069   -0.1103    0.0000 O   0  0
   -1.2483    1.0241    0.0000 O   0  0
    0.7034   -0.1138    0.0000 C   0  0  1  0  0  0
    1.3586    0.2621    0.0000 C   0  0
    0.7103   -0.8724    0.0000 N   0  0
    2.0138   -0.1103    0.0000 O   0  0
    1.3621    1.0172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  1
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C06034

> <Synonyms>
4-Hydroxy-4-methylglutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-4-methylglutamate

> <Canonical_Smiles>
C[C@](O)(C[C@H](N)C(=O)O)C(=O)O

> <MMDid>
3782

> <Molecular_Formula>
C6H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.063724

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.6517   -0.1724    0.0000 C   0  0
    1.3069    0.2000    0.0000 C   0  0
   -0.0034    0.2000    0.0000 C   0  0
    0.6483   -0.9241    0.0000 C   0  0
    1.9621   -0.1690    0.0000 O   0  0
    1.3103    0.9552    0.0000 O   0  0
   -0.6517   -0.1690    0.0000 C   0  0
   -1.3069    0.2069    0.0000 C   0  0
   -0.6552   -0.9207    0.0000 O   0  0
   -1.9586   -0.1690    0.0000 O   0  0
   -1.3035    0.9621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C06035
C05854
CPD-88
LMFA01170047

> <Synonyms>
4-Methylene-2-oxoglutarate
 2-Methylidene-4-oxopentanedioic acid
 4-Carboxy-2-oxo-4-pentenoate
2-oxo-4-carboxypent-4-enoate
LMFA01170047

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Methylene-2-oxoglutarate

> <Canonical_Smiles>
OC(=O)C(=C)CC(=O)C(=O)O

> <MMDid>
3783

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.2966    0.1276    0.0000 C   0  0
   -0.0759   -0.5172    0.0000 C   0  0
   -0.0724    0.7724    0.0000 C   0  0
    1.0414    0.1310    0.0000 C   0  0
   -0.8207   -0.5172    0.0000 C   0  0
   -0.8172    0.7759    0.0000 C   0  0
    1.4172   -0.5172    0.0000 C   0  0
   -1.1931    0.1310    0.0000 C   0  0
    2.1655   -0.5172    0.0000 O   0  0
   -1.9414    0.1310    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C06044
HMDB04284

> <Synonyms>
4-Hydroxyphenylethanol
 Tyrosol
Tyrosol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylethanol

> <Canonical_Smiles>
OCCc1ccc(O)cc1

> <MMDid>
3784

> <Molecular_Formula>
C8H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.06808

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   -0.8552   -0.1310    0.0000 C   0  0  1  0  0  0
   -1.5069    0.2414    0.0000 O   0  0
   -0.8552   -0.8862    0.0000 C   0  0  1  0  0  0
   -0.2034    0.2414    0.0000 O   0  0
   -2.1586   -0.1310    0.0000 C   0  0  1  0  0  0
   -1.5069   -1.2621    0.0000 C   0  0  2  0  0  0
   -0.2034   -1.2621    0.0000 O   0  0
    0.5517    0.2414    0.0000 C   0  0
   -2.1586   -0.8862    0.0000 C   0  0  2  0  0  0
   -2.8103    0.2414    0.0000 C   0  0
   -1.5069   -2.0172    0.0000 O   0  0
    0.9310    0.8931    0.0000 C   0  0
   -2.8103   -1.2621    0.0000 O   0  0
   -3.3828   -0.2483    0.0000 O   0  0
    1.6793    0.8897    0.0000 C   0  0
    2.0517    0.2414    0.0000 C   0  0
    2.0483    1.5379    0.0000 C   0  0
    2.8000    0.2414    0.0000 C   0  0
    2.7966    1.5414    0.0000 C   0  0
    3.1759    0.8931    0.0000 C   0  0
    3.9310    0.8931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  6  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C06046

> <Synonyms>
Salidroside
 p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside
 Tyrosol glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salidroside

> <Canonical_Smiles>
OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3785

> <Molecular_Formula>
C14H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.120905

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.1172    0.4414    0.0000 C   0  0
   -0.2552   -0.2034    0.0000 C   0  0
   -0.2517    1.0862    0.0000 C   0  0
    0.8621    0.4448    0.0000 C   0  0
   -1.0000   -0.2034    0.0000 C   0  0
   -0.9966    1.0897    0.0000 C   0  0
    1.2379   -0.2034    0.0000 C   0  0
   -1.3724    0.4448    0.0000 O   0  0
   -1.3793   -0.8483    0.0000 C   0  0
   -1.3793    1.7414    0.0000 O   0  0
    1.9828   -0.2034    0.0000 C   0  0
    0.8586   -0.8483    0.0000 N   0  0
   -2.1276   -0.8448    0.0000 O   0  0
   -1.0069   -1.4931    0.0000 O   0  0
    2.3586   -0.8483    0.0000 O   0  0
    2.3552    0.4483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  2  0
  6  8  1  0
M  END
> <Source_Id>
C06047

> <Synonyms>
Stizolobate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stizolobate

> <Canonical_Smiles>
NC(CC1=CC(=O)OC(=C1)C(=O)O)C(=O)O

> <MMDid>
3786

> <Molecular_Formula>
C9H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.042989

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -0.0414    0.2379    0.0000 C   0  0
   -0.7862    0.2414    0.0000 C   0  0
    0.3276   -0.4069    0.0000 C   0  0
    0.3276    0.8931    0.0000 C   0  0
   -1.1621   -0.4034    0.0000 O   0  0
   -1.1690    0.8931    0.0000 O   0  0
   -0.0448   -1.0517    0.0000 C   0  0
    1.0724    0.8897    0.0000 C   0  0
   -0.7897   -1.0483    0.0000 C   0  0
    1.4483    1.5345    0.0000 C   0  0
    1.4414    0.2379    0.0000 N   0  0
   -1.1690   -1.6965    0.0000 C   0  0
    2.1966    1.5345    0.0000 O   0  0
    1.0724    2.1828    0.0000 O   0  0
   -1.9207   -1.6931    0.0000 O   0  0
   -0.8000   -2.3414    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  2  0
  7  9  2  0
M  END
> <Source_Id>
C06048

> <Synonyms>
Stizolobinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stizolobinate

> <Canonical_Smiles>
NC(CC1=CC=C(OC1=O)C(=O)O)C(=O)O

> <MMDid>
3787

> <Molecular_Formula>
C9H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.042989

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0034    0.1897    0.0000 C   0  0
    0.7207   -0.2241    0.0000 C   0  0
   -0.7138   -0.2241    0.0000 C   0  0
   -0.0034    1.0172    0.0000 C   0  0
    0.7207   -1.0483    0.0000 C   0  0
    1.4241    0.1931    0.0000 C   0  0
   -0.7138   -1.0483    0.0000 C   0  0
   -1.4241    0.1897    0.0000 O   0  0
   -0.7207    1.4241    0.0000 O   0  0
    0.7069    1.4310    0.0000 O   0  0
    0.0034   -1.4621    0.0000 N   0  0
    1.4207    1.0207    0.0000 O   0  0
   -1.4241   -1.4552    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  7 11  1  0
M  END
> <Source_Id>
C06050
HMDB06954

> <Synonyms>
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate
 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate

> <Canonical_Smiles>
Cc1ncc(C=O)c(C(=O)O)c1O

> <MMDid>
3788

> <Molecular_Formula>
C8H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.037509

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0621    0.3069    0.0000 C   0  0
    0.7793   -0.1034    0.0000 C   0  0
   -0.6552   -0.1034    0.0000 C   0  0
    0.0517    1.1379    0.0000 C   0  0
    0.7793   -0.9310    0.0000 C   0  0
    1.4966    0.3138    0.0000 C   0  0
   -0.6552   -0.9310    0.0000 C   0  0
   -1.3759    0.3069    0.0000 O   0  0
   -0.6621    1.5552    0.0000 O   0  0
    0.0621   -1.3483    0.0000 N   0  0
    1.4931    1.1414    0.0000 O   0  0
   -1.3759   -1.3448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 10  1  0
M  END
> <Source_Id>
C06051
HMDB04290

> <Synonyms>
Isopyridoxal
Isopyridoxal

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isopyridoxal

> <Canonical_Smiles>
Cc1ncc(C=O)c(CO)c1O

> <MMDid>
3789

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   34.5397  -17.6156    0.0000 C   0  0
   35.7460  -18.3148    0.0000 C   0  0
   33.3206  -18.3148    0.0000 C   0  0
   34.8348  -16.2489    0.0000 C   0  0
   36.7919  -17.3845    0.0000 C   0  0
   35.7589  -19.7137    0.0000 C   0  0
   33.3206  -19.7137    0.0000 C   0  0
   32.1080  -17.6156    0.0000 O   0  0
   36.2272  -16.1077    0.0000 O   0  0
   38.1841  -17.3845    0.0000 O   0  0
   34.5397  -20.4194    0.0000 N   0  0
   32.1080  -20.4129    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  5  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C06052
HMDB04291

> <Synonyms>
5-Pyridoxolactone
5-Pyridoxolactone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Pyridoxolactone

> <Canonical_Smiles>
Cc1ncc2C(=O)OCc2c1O

> <MMDid>
3790

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    1.6655    0.0586    0.0000 P   0  0
    0.9103    0.0586    0.0000 O   0  0
    2.4207    0.0586    0.0000 O   0  0
    1.6621    0.8138    0.0000 O   0  0
    1.6621   -0.6966    0.0000 O   0  0
    0.2621   -0.3172    0.0000 C   0  0
   -0.3897    0.0552    0.0000 C   0  0  1  0  0  0
   -1.0345   -0.3207    0.0000 C   0  0
   -0.3931    0.8103    0.0000 O   0  0
   -1.6897    0.0552    0.0000 C   0  0
   -1.0379   -1.0724    0.0000 O   0  0
   -2.3414   -0.3172    0.0000 O   0  0
   -1.6931    0.8103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C06054

> <Synonyms>
2-Oxo-3-hydroxy-4-phosphobutanoate
 alpha-Keto-3-hydroxy-4-phosphobutyrate
 (3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxo-3-hydroxy-4-phosphobutanoate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)C(=O)C(=O)O

> <MMDid>
3791

> <Molecular_Formula>
C4H7O8P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.987857

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    1.8310    0.1310    0.0000 P   0  0
    0.9966    0.1000    0.0000 O   0  0
    2.6586    0.1621    0.0000 O   0  0
    1.8517   -0.6966    0.0000 O   0  0
    1.7931    0.9621    0.0000 O   0  0
    0.3000   -0.3379    0.0000 C   0  0
   -0.4310    0.0448    0.0000 C   0  0  2  0  0  0
   -1.1241   -0.3931    0.0000 C   0  0  1  0  0  0
   -0.4655    0.8759    0.0000 O   0  0
   -1.8586   -0.0069    0.0000 C   0  0
   -1.0966   -1.2207    0.0000 N   0  0
   -2.5621   -0.4414    0.0000 O   0  0
   -1.8931    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  8 11  1  6
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C06055
HMDB06802

> <Synonyms>
O-Phospho-4-hydroxy-L-threonine
 4-(Phosphonooxy)-threonine
 4-(Phosphonooxy)-L-threonine
O-Phospho-4-hydroxy-L-threonine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
O-Phospho-4-hydroxy-L-threonine

> <Canonical_Smiles>
N[C@@H]([C@H](O)COP(=O)(O)O)C(=O)O

> <MMDid>
3792

> <Molecular_Formula>
C4H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.019491

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.2207   -0.3310    0.0000 C   0  0  1  0  0  0
    0.4724    0.1069    0.0000 C   0  0  1  0  0  0
   -0.9552    0.0552    0.0000 C   0  0
   -0.1931   -1.1586    0.0000 N   0  0
    1.2069   -0.2759    0.0000 C   0  0
    0.4379    0.9379    0.0000 O   0  0
   -1.6586   -0.3793    0.0000 O   0  0
   -0.9897    0.8828    0.0000 O   0  0
    1.9000    0.1621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C06056

> <Synonyms>
4-Hydroxy-L-threonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-L-threonine

> <Canonical_Smiles>
N[C@@H]([C@H](O)CO)C(=O)O

> <MMDid>
3793

> <Molecular_Formula>
C4H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.053159

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.1276    0.2000    0.0000 C   0  0  1  0  0  0
   -0.8207   -0.2379    0.0000 C   0  0
    0.6034   -0.1828    0.0000 C   0  0
   -0.1621    1.0310    0.0000 O   0  0
   -0.7931   -1.0655    0.0000 N   0  0
    1.3000    0.2552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
M  END
> <Source_Id>
C06057

> <Synonyms>
3-Aminopropane-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Aminopropane-1,2-diol

> <Canonical_Smiles>
NC[C@H](O)CO

> <MMDid>
3794

> <Molecular_Formula>
C3H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
91.063329

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   -0.7897   -0.4172    0.0000 C   0  0
   -0.1724   -0.7828    0.0000 C   0  0
   -1.4103   -0.7793    0.0000 C   0  0
   -0.7862    0.3000    0.0000 C   0  0
   -0.1690   -1.5035    0.0000 C   0  0
    0.4552   -0.4241    0.0000 C   0  0
   -1.4138   -1.4966    0.0000 N   0  0
   -2.0276   -0.4172    0.0000 C   0  0
   -1.4069    0.6552    0.0000 C   0  0
   -0.1517    0.6655    0.0000 C   0  0
    1.0897   -0.7862    0.0000 C   0  0
   -2.0276    0.3000    0.0000 C   0  0
   -0.1517    1.4000    0.0000 C   0  0
    1.7207   -0.4138    0.0000 C   0  0
    1.0862   -1.5241    0.0000 N   0  0
    0.4793    1.7724    0.0000 C   0  0
    2.3586   -0.7828    0.0000 O   0  0
    1.7207    0.3241    0.0000 O   0  0
    0.4793    2.5035    0.0000 C   0  0
    1.1172    1.4000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  1  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C06067

> <Synonyms>
Dimethylallyltryptophan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethylallyltryptophan

> <Canonical_Smiles>
CC(=CCc1cccc2[nH]cc(CC(N)C(=O)O)c12)C

> <MMDid>
3795

> <Molecular_Formula>
C16H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.152478

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   -0.6034   -0.8000    0.0000 C   0  0
   -0.6000   -0.0690    0.0000 C   0  0
    0.0276   -1.1690    0.0000 C   0  0
   -1.2345   -1.1655    0.0000 C   0  0
    0.0345    0.2897    0.0000 C   0  0  2  0  0  0
   -1.2310    0.2931    0.0000 C   0  0
    0.6621   -0.8069    0.0000 C   0  0
    0.0276   -1.9035    0.0000 C   0  0
   -1.2379   -1.8931    0.0000 N   0  0
   -1.8586   -0.8000    0.0000 C   0  0
    0.6621   -0.0793    0.0000 C   0  0  1  0  0  0
    0.0414    1.0138    0.0000 C   0  0
   -1.8586   -0.0690    0.0000 C   0  0
    1.2966    0.2759    0.0000 N   0  0
    0.6759    1.3759    0.0000 C   0  0
    1.3035    1.0035    0.0000 C   0  0
    1.9172   -0.0828    0.0000 C   0  0
    0.6724    2.1069    0.0000 C   0  0
    1.3000    2.4759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 15 16  1  0
M  END
> <Source_Id>
C06068

> <Synonyms>
Elymoclavine
 Dihydrolysergol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elymoclavine

> <Canonical_Smiles>
CN1CC(=C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)CO

> <MMDid>
3796

> <Molecular_Formula>
C16H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.141913

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2517    0.2966    0.0000 C   0  0
   -0.2483   -0.4552    0.0000 C   0  0
    0.3966    0.6793    0.0000 C   0  0
   -0.9621    0.5241    0.0000 C   0  0
   -0.9552   -0.6897    0.0000 C   0  0
    0.4000   -0.8276    0.0000 C   0  0
    1.0448    0.3000    0.0000 C   0  0
    0.3897    1.4345    0.0000 C   0  0
   -1.4000   -0.0862    0.0000 C   0  0
   -1.1586   -1.4138    0.0000 C   0  0
    1.0483   -0.4483    0.0000 O   0  0
    1.6965    0.6862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  5  9  1  0
M  END
> <Source_Id>
C06069
LMPR0102070003

> <Synonyms>
Iridodial
LMPR0102070003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Iridodial

> <Canonical_Smiles>
CC(C=O)C1CCC(C)C1C=O

> <MMDid>
3797

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.3310    0.1552    0.0000 C   0  0
   -0.3276   -0.5966    0.0000 C   0  0
    0.3172    0.5414    0.0000 C   0  0
   -1.0414    0.3862    0.0000 C   0  0
   -1.0345   -0.8310    0.0000 C   0  0
    0.3207   -0.9655    0.0000 C   0  0
    0.3103    1.2966    0.0000 C   0  0
    0.9655    0.1621    0.0000 C   0  0
   -1.4828   -0.2241    0.0000 C   0  0
   -1.2379   -1.5552    0.0000 C   0  0
    0.9690   -0.5897    0.0000 O   0  0
    0.9586    1.6759    0.0000 O   0  0
    1.6172    0.5448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  2  0
  5  9  1  0
M  END
> <Source_Id>
C06070
LMPR0102070004

> <Synonyms>
Iridotrial
LMPR0102070004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Iridotrial

> <Canonical_Smiles>
CC1CCC(C(C=O)C=O)C1C=O

> <MMDid>
3798

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    8.3549   -5.8141    0.0000 C   0  0  2  0  0  0
    8.3549   -4.9971    0.0000 C   0  0  1  0  0  0
    9.0531   -6.2294    0.0000 C   0  0  2  0  0  0
    7.5766   -6.0652    0.0000 C   0  0  2  0  0  0
    9.0531   -4.5956    0.0000 C   0  0
    7.5801   -4.7529    0.0000 C   0  0
    9.0428   -7.4514    0.0000 O   0  0
    9.7618   -5.8141    0.0000 O   0  0
    7.1053   -5.4022    0.0000 C   0  0
    7.3254   -6.8297    0.0000 C   0  0
    9.7618   -4.9971    0.0000 C   0  0
    9.0497   -3.7855    0.0000 C   0  0
    8.2956   -8.0724    0.0000 C   0  0  2  0  0  0
    9.7514   -3.3880    0.0000 O   0  0
    8.3480   -3.3915    0.0000 O   0  0
    7.5904   -7.6708    0.0000 O   0  0
    8.2956   -8.8824    0.0000 C   0  0  1  0  0  0
   10.4497   -3.7855    0.0000 C   0  0
    6.8962   -8.0759    0.0000 C   0  0  1  0  0  0
    7.5904   -9.2875    0.0000 C   0  0  2  0  0  0
    8.9973   -9.2875    0.0000 O   0  0
    6.8962   -8.8824    0.0000 C   0  0  2  0  0  0
    6.2014   -7.6708    0.0000 C   0  0
    7.5904  -10.0900    0.0000 O   0  0
    6.2014   -9.2875    0.0000 O   0  0
    5.5832   -8.1911    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  2  0
  5 12  1  0
 13  7  1  1
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  6
 19 22  1  0
 19 23  1  1
 20 24  1  1
 22 25  1  6
 23 26  1  0
  6  9  1  0
  8 11  1  0
 20 22  1  0
M  END
> <Source_Id>
C06071
LMPR0102070005

> <Synonyms>
Deoxyloganin
 7-Deoxyloganin
LMPR0102070005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyloganin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)CC[C@H]13

> <MMDid>
3799

> <Molecular_Formula>
C17H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.157685

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.5138    1.1241    0.0000 C   0  0
    0.1345    0.7483    0.0000 C   0  0
   -1.1655    0.7483    0.0000 C   0  0
   -0.5207    1.8759    0.0000 C   0  0
    0.1345    0.0000    0.0000 C   0  0
   -1.1655    0.0000    0.0000 C   0  0
    0.7793   -0.3759    0.0000 C   0  0
    0.7724   -1.1241    0.0000 C   0  0
    0.1241   -1.4966    0.0000 C   0  0
    1.4207   -1.5000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06074
CPD-4888
LMPR0102010005

> <Synonyms>
Myrcene
 beta-Myrcene
beta-myrcene
LMPR0102010005

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Myrcene

> <Canonical_Smiles>
CC(=CCCC(=C)C=C)C

> <MMDid>
3800

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   16.3049  -15.6259    0.0000 C   0  0
   16.3117  -16.4533    0.0000 C   0  0
   15.5858  -15.2125    0.0000 C   0  0
   17.0198  -15.2125    0.0000 C   0  0
   17.0378  -16.8639    0.0000 C   0  0
   15.6003  -16.8777    0.0000 C   0  0
   15.5858  -14.3816    0.0000 C   0  0
   17.0198  -14.3816    0.0000 C   0  0
   16.3049  -13.9676    0.0000 C   0  0
   16.3117  -13.1366    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C06075
CPD-4890

> <Synonyms>
Terpinolene
terpinolene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Terpinolene

> <Canonical_Smiles>
CC(=C1CCC(=CC1)C)C

> <MMDid>
3801

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   32.0998  -18.2186    0.0000 C   0  0
   32.0998  -19.6154    0.0000 C   0  0
   30.8844  -17.5181    0.0000 C   0  0
   33.3093  -17.5181    0.0000 C   0  0
   30.8904  -20.3173    0.0000 C   0  0
   33.3153  -20.3116    0.0000 C   0  0
   30.8844  -16.1157    0.0000 C   0  0
   33.3093  -16.1157    0.0000 C   0  0
   32.0998  -15.4195    0.0000 C   0  0
   32.0998  -14.0170    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C06078
CPD-4886
CPD-8785
M_limnen_c
D00194

> <Synonyms>
Limonene
 Dipentene
 dl-Limonene
 Cajeputene
 Kautschin
(-)-limonene
(+)-limonene
Limonene
d-Limonene (JAN)
 Limonene

> <Source>
KEGG_Compound
BioCyc
BioCyc
SanDiego_SBML
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Limonene

> <Canonical_Smiles>
CC(=C)C1CCC(=CC1)C

> <MMDid>
3802

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.4477  -15.0448    0.0000 C   0  0  2  0  0  0
   19.1650  -15.4621    0.0000 C   0  0  2  0  0  0
   18.4443  -15.8759    0.0000 O   0  0
   17.7339  -15.4621    0.0000 C   0  0
   18.4546  -14.2172    0.0000 C   0  0
   19.8822  -15.0379    0.0000 C   0  0
   19.1615  -16.2862    0.0000 C   0  0
   17.0167  -15.0414    0.0000 C   0  0  1  0  0  0
   17.7408  -13.8034    0.0000 C   0  0
   19.1753  -13.8103    0.0000 O   0  0
   17.0201  -14.2138    0.0000 C   0  0
   16.3064  -15.4586    0.0000 C   0  0  2  0  0  0
   17.0098  -15.8655    0.0000 C   0  0
   16.3029  -13.8034    0.0000 C   0  0  1  0  0  0
   15.5857  -15.0414    0.0000 C   0  0  2  0  0  0
   16.3064  -16.2862    0.0000 C   0  0
   15.5857  -14.2138    0.0000 C   0  0  1  0  0  0
   15.5822  -13.3862    0.0000 O   0  0
   14.8650  -15.4586    0.0000 O   0  0
   14.1477  -15.0448    0.0000 C   0  0
   13.4305  -15.4621    0.0000 C   0  0
   14.1443  -14.2172    0.0000 O   0  0
   20.6010  -15.4429    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
  8 12  1  0
  8 13  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  1
 14 17  1  0
 14 18  1  1
 15 19  1  1
 19 20  1  0
 20 21  1  0
 20 22  2  0
  2  3  1  1
  9 11  2  0
 15 17  1  0
 17 18  1  1
  6 23  2  0
M  END
> <Source_Id>
C06079

> <Synonyms>
PR-toxin
 PR Toxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PR-toxin

> <Canonical_Smiles>
C[C@H]1[C@@H](OC(=O)C)[C@H]2O[C@H]2C3=CC(=O)[C@]4(C[C@]13C)O[C@]4(C)C=O

> <MMDid>
3803

> <Molecular_Formula>
C17H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.12599

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   16.6586  -13.7266    0.0000 C   0  0  2  0  0  0
   15.9720  -14.1262    0.0000 C   0  0  1  0  0  0
   16.6621  -12.9308    0.0000 C   0  0  2  0  0  0
   15.8311  -13.7227    0.0000 C   0  0
   16.0630  -13.1933    0.0000 O   0  0
   15.2811  -13.7232    0.0000 C   0  0  2  0  0  0
   17.4612  -14.1193    0.0000 C   0  0  1  0  0  0
   15.9651  -14.9184    0.0000 C   0  0
   15.9754  -12.5347    0.0000 O   0  0
   17.4543  -12.9308    0.0000 C   0  0  1  0  0  0
   15.2846  -12.9274    0.0000 C   0  0  2  0  0  0
   14.5904  -14.1227    0.0000 C   0  0  1  0  0  0
   15.4772  -14.4844    0.0000 C   0  0
   18.1450  -14.5189    0.0000 O   0  0
   18.1382  -12.5313    0.0000 O   0  0
   14.5904  -12.5313    0.0000 C   0  0
   13.8961  -13.7232    0.0000 C   0  0
   14.1694  -14.7362    0.0000 O   0  0
   15.2742  -15.2483    0.0000 O   0  0
   13.8961  -12.9274    0.0000 C   0  0
   13.2087  -14.1158    0.0000 O   0  0
   13.2087  -12.5313    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  6
  3 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  1
 10 15  1  6
 11 16  1  1
 12 17  1  0
 12 18  1  6
 13 19  1  0
 16 20  2  0
 17 21  2  0
 20 22  1  0
  4  5  1  0
  7 10  1  0
  9 11  1  0
 17 20  1  0
M  END
> <Source_Id>
C06080

> <Synonyms>
Nivalenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nivalenol

> <Canonical_Smiles>
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O

> <MMDid>
3804

> <Molecular_Formula>
C15H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.120905

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   19.8938  -14.8224    0.0000 C   0  0  2  0  0  0
   18.6757  -14.1170    0.0000 C   0  0  2  0  0  0
   19.8873  -16.2262    0.0000 C   0  0
   21.1117  -14.1235    0.0000 C   0  0
   21.0926  -15.5210    0.0000 O   0  0
   17.4576  -14.8224    0.0000 C   0  0
   17.9640  -12.9054    0.0000 C   0  0
   19.3680  -12.9054    0.0000 C   0  0
   18.6757  -16.9185    0.0000 C   0  0
   21.0989  -16.9250    0.0000 C   0  0
   22.3170  -14.8287    0.0000 C   0  0
   17.4576  -16.2262    0.0000 C   0  0
   23.5351  -14.1298    0.0000 C   0  0
   16.2460  -16.9122    0.0000 O   0  0
   24.7404  -14.8415    0.0000 C   0  0
   23.5286  -12.7195    0.0000 C   0  0
   24.7339  -16.2455    0.0000 C   0  0
   25.9327  -16.9379    0.0000 O   0  0
   23.5158  -16.9314    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 12  1  0
M  END
> <Source_Id>
C06082

> <Synonyms>
Abscisate
 Abscisic acid
 (+)-Abscisic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abscisate

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
3805

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    4.1671  -12.6344    0.0000 C   0  0  2  0  0  0
    3.4514  -12.2134    0.0000 C   0  0  1  0  0  0
    4.8855  -12.2168    0.0000 C   0  0  1  0  0  0
    4.1671  -13.4617    0.0000 C   0  0
    4.1560  -11.8000    0.0000 C   0  0
    2.7289  -12.6275    0.0000 C   0  0  2  0  0  0
    3.4549  -11.3859    0.0000 C   0  0
    4.8889  -11.3928    0.0000 C   0  0  2  0  0  0
    5.5935  -12.6378    0.0000 C   0  0
    4.8786  -13.0477    0.0000 C   0  0
    3.4445  -13.8717    0.0000 C   0  0
    2.7254  -13.4549    0.0000 C   0  0  1  0  0  0
    2.0139  -12.2099    0.0000 C   0  0
    2.7220  -11.7924    0.0000 C   0  0
    4.1775  -10.9760    0.0000 C   0  0
    5.6081  -10.9898    0.0000 C   0  0  2  0  0  0
    6.3126  -12.2272    0.0000 C   0  0
    2.0139  -13.8682    0.0000 C   0  0
    1.2914  -12.6275    0.0000 C   0  0
    6.3161  -11.4031    0.0000 C   0  0  1  0  0  0
    5.6150  -10.1693    0.0000 C   0  0
    5.6046  -11.8172    0.0000 C   0  0
    1.2914  -13.4549    0.0000 C   0  0
    1.7931  -14.6681    0.0000 C   0  0
    2.2210  -14.6681    0.0000 C   0  0
    7.0276  -11.0001    0.0000 C   0  0
    6.3298   -9.7663    0.0000 C   0  0
    7.0387  -10.1796    0.0000 C   0  0  2  0  0  0
    7.6135  -11.5861    0.0000 C   0  0
    7.8275  -11.2107    0.0000 C   0  0
    7.7467   -9.7628    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  6
 18 23  1  0
 18 24  1  0
 18 25  1  0
 20 26  1  0
 21 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 28 31  1  6
  8 15  1  6
 12 11  1  1
 20 17  1  6
 19 23  1  0
 27 28  1  0
M  END
> <Source_Id>
C06083
HMDB06836
LMPR0106210001

> <Synonyms>
Tetrahymanol
Tetrahymanol
LMPR0106210001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tetrahymanol

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C

> <MMDid>
3806

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    3.3210  -12.0858    0.0000 C   0  0  2  0  0  0
    4.0470  -11.6682    0.0000 C   0  0  2  0  0  0
    3.3176  -12.9201    0.0000 C   0  0  2  0  0  0
    2.5991  -11.6648    0.0000 C   0  0
    3.3107  -11.2508    0.0000 C   0  0
    4.7661  -12.0961    0.0000 C   0  0
    4.0504  -10.8339    0.0000 C   0  0
    2.5991  -13.3335    0.0000 C   0  0
    4.0401  -13.3370    0.0000 C   0  0
    1.8732  -12.0858    0.0000 C   0  0
    5.4914  -11.6786    0.0000 C   0  0
    4.7626  -12.9270    0.0000 C   0  0
    4.7764  -10.4198    0.0000 C   0  0
    1.8732  -12.9201    0.0000 C   0  0
    2.8096  -14.1368    0.0000 C   0  0
    2.3783  -14.1368    0.0000 C   0  0
    5.5025  -10.8408    0.0000 C   0  0  1  0  0  0
    6.3333  -10.8408    0.0000 C   0  0
    6.0876  -10.2480    0.0000 C   0  0
    6.9220  -11.4336    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 17 18  1  1
 17 19  1  6
 18 20  2  0
  9 12  1  0
 10 14  1  0
 13 17  1  0
M  END
> <Source_Id>
C06086

> <Synonyms>
Pimaradiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pimaradiene

> <Canonical_Smiles>
CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C=C)C=C3CC[C@@H]12

> <MMDid>
3807

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.5103   -0.6552    0.0000 C   0  0  2  0  0  0
   -0.5069    0.0966    0.0000 C   0  0  1  0  0  0
   -1.1586   -1.0310    0.0000 C   0  0  1  0  0  0
    0.1414   -1.0345    0.0000 C   0  0
    0.1483    0.4724    0.0000 C   0  0  2  0  0  0
   -1.1586    0.4759    0.0000 C   0  0
   -0.5138    0.8517    0.0000 C   0  0
   -1.8138   -0.6552    0.0000 C   0  0
   -1.3586   -1.7552    0.0000 C   0  0
   -0.9724   -1.7552    0.0000 C   0  0
    0.7931   -0.6621    0.0000 C   0  0
    0.7966    0.0897    0.0000 C   0  0
    0.1552    1.2310    0.0000 C   0  0
   -1.8138    0.0966    0.0000 C   0  0
   -0.8310   -2.2862    0.0000 O   0  0
   -2.0862   -1.9483    0.0000 O   0  0
    1.4552    0.4655    0.0000 C   0  0
    0.8103    1.6035    0.0000 C   0  0
    1.4621    1.2207    0.0000 C   0  0
    2.1069    1.6035    0.0000 C   0  0
    2.1034    2.3517    0.0000 C   0  0
    2.7517    1.2276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  9 15  1  0
  9 16  2  0
 12 17  1  0
 13 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  8 14  1  0
 11 12  2  0
 18 19  1  0
M  END
> <Source_Id>
C06087
LMPR0104050001

> <Synonyms>
Abietate
 Abietic acid
LMPR0104050001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Abietate

> <Canonical_Smiles>
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1

> <MMDid>
3808

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   16.2607  -13.9656    0.0000 C   0  0  1  0  0  0
   16.4512  -12.7194    0.0000 C   0  0
   16.2572  -14.7917    0.0000 C   0  0  2  0  0  0
   15.5430  -13.5530    0.0000 C   0  0
   16.2538  -13.1431    0.0000 C   0  0
   17.6815  -14.7986    0.0000 C   0  0
   17.9870  -12.7289    0.0000 C   0  0  1  0  0  0
   16.7818  -11.9987    0.0000 C   0  0
   15.5430  -15.2051    0.0000 C   0  0  1  0  0  0
   16.9714  -15.2085    0.0000 C   0  0
   14.8288  -13.9656    0.0000 C   0  0
   17.6918  -11.9987    0.0000 C   0  0  2  0  0  0
   14.8288  -14.7917    0.0000 C   0  0  1  0  0  0
   15.3263  -15.9958    0.0000 C   0  0
   15.7492  -15.9958    0.0000 C   0  0
   18.5109  -11.9987    0.0000 C   0  0
   17.6849  -11.1796    0.0000 O   0  0
   14.1186  -15.2016    0.0000 O   0  0
   14.5314  -16.2056    0.0000 O   0  0
   18.5074  -11.1796    0.0000 O   0  0
   16.9813  -13.5538    0.0000 C   0  0  2  0  0  0
   17.6849  -13.9760    0.0000 C   0  0  2  0  0  0
   18.3084  -13.4366    0.0000 C   0  0
   17.1684  -12.7491    0.0000 C   0  0
  1  5  1  1
 22  6  1  6
  2  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  6
  9 15  1  1
 12 16  1  6
 12 17  1  1
 13 18  1  6
 14 19  1  0
 16 20  1  0
  6 10  1  0
  8 12  1  0
 11 13  1  0
 21  1  1  0
 21  2  1  0
  1  3  1  0
 21 22  1  0
 22 23  1  0
 23  7  1  0
  7 24  1  1
 21 24  1  1
  1  4  1  0
M  END
> <Source_Id>
C06088

> <Synonyms>
Aphidicolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aphidicolin

> <Canonical_Smiles>
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@H]4C[C@]23CC[C@]4(O)CO

> <MMDid>
3809

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    1.6486  -11.9710    0.0000 C   0  0  2  0  0  0
    1.6451  -12.8081    0.0000 C   0  0  1  0  0  0
    2.3807  -11.5576    0.0000 C   0  0  1  0  0  0
    0.9198  -11.5542    0.0000 C   0  0
    1.6417  -11.1443    0.0000 C   0  0
    0.9198  -13.2283    0.0000 C   0  0
    2.3738  -13.2318    0.0000 C   0  0
    3.0991  -11.9779    0.0000 C   0  0
    2.3842  -10.7164    0.0000 C   0  0
    0.1987  -11.9710    0.0000 C   0  0
    0.1987  -12.8081    0.0000 C   0  0
    1.1337  -14.0378    0.0000 C   0  0
    0.6956  -14.0378    0.0000 C   0  0
    3.0991  -12.8150    0.0000 C   0  0
    3.5091  -11.7115    0.0000 C   0  0
    3.1095  -10.2996    0.0000 C   0  0
    3.8348  -10.7309    0.0000 C   0  0
    3.8279  -11.5611    0.0000 C   0  0
    4.5600  -10.3176    0.0000 C   0  0
    4.5462  -11.9814    0.0000 C   0  0
    5.2708  -11.5749    0.0000 O   0  0
    6.1086  -11.5714    0.0000 P   0  0
    6.9457  -11.5714    0.0000 O   0  0
    6.1052  -10.7344    0.0000 O   0  0
    6.1052  -12.4085    0.0000 O   0  0
    7.7828  -11.5714    0.0000 P   0  0
    8.6198  -11.5714    0.0000 O   0  0
    7.7793  -10.7344    0.0000 O   0  0
    7.7793  -12.4085    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  8 14  1  0
 10 11  1  0
M  END
> <Source_Id>
C06089
LMPR0104030001

> <Synonyms>
ent-Copalyl diphosphate
 (-)-Copalyl diphosphate
LMPR0104030001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
ent-Copalyl diphosphate

> <Canonical_Smiles>
C\C(=C/COP(=O)(O)OP(=O)(O)O)\CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C

> <MMDid>
3810

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   25.5558  -18.1313    0.0000 C   0  0
   24.3774  -17.4462    0.0000 C   0  0  2  0  0  0
   26.7086  -17.4462    0.0000 C   0  0
   25.5558  -19.5020    0.0000 C   0  0
   26.7086  -18.8038    0.0000 C   0  0
   23.1862  -18.1250    0.0000 C   0  0  1  0  0  0
   24.3436  -16.0820    0.0000 C   0  0
   26.7130  -16.0949    0.0000 C   0  0  2  0  0  0
   24.3709  -20.1936    0.0000 C   0  0
   27.8723  -16.7672    0.0000 C   0  0
   23.1799  -19.5020    0.0000 C   0  0  2  0  0  0
   21.9949  -17.4397    0.0000 C   0  0
   23.1734  -16.7737    0.0000 C   0  0
   25.5283  -15.4032    0.0000 C   0  0
   29.1596  -16.4214    0.0000 C   0  0
   21.9949  -20.1871    0.0000 C   0  0
   20.8102  -18.1250    0.0000 C   0  0
   20.8102  -19.4892    0.0000 C   0  0
   22.3473  -21.5065    0.0000 C   0  0
   21.6300  -21.5065    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
  8 10  1  0
  8 14  1  0
 11  9  1  6
 17 18  1  0
M  END
> <Source_Id>
C06090
LMPR0104130001

> <Synonyms>
ent-Kaurene
 ent-Kaur-16-ene
LMPR0104130001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
ent-Kaurene

> <Canonical_Smiles>
CC1(C)CCC[C@]2(C)[C@@H]1CCC34C[C@@H](CC[C@@H]23)C(=C)C4

> <MMDid>
3811

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 46 52  0  0  0  0            999 V2000
   -1.2103   -0.0862    0.0000 C   0  0  1  0  0  0
   -1.2103   -0.8552    0.0000 C   0  0  1  0  0  0
   -0.6586    0.3552    0.0000 C   0  0  1  0  0  0
   -1.2207    0.6793    0.0000 C   0  0
   -1.8724    0.2966    0.0000 C   0  0  2  0  0  0
   -1.8724   -1.2379    0.0000 C   0  0  2  0  0  0
   -0.6345   -1.3138    0.0000 C   0  0  2  0  0  0
    0.0483    0.1966    0.0000 C   0  0  1  0  0  0
   -0.7241    1.0759    0.0000 C   0  0
    0.0862   -1.1379    0.0000 C   0  0  2  0  0  0
   -2.1517   -0.5207    0.0000 N   0  0
   -2.5414   -0.0862    0.0000 C   0  0
   -1.8724    1.0621    0.0000 O   0  0
   -2.1862   -1.9000    0.0000 C   0  0
   -2.5414   -0.8552    0.0000 C   0  0  1  0  0  0
   -1.5724   -1.9000    0.0000 C   0  0
   -0.8000   -2.0621    0.0000 O   0  0
    0.3966   -0.4414    0.0000 C   0  0  1  0  0  0
    0.4207    0.8172    0.0000 C   0  0  2  0  0  0
   -0.0586    1.3621    0.0000 C   0  0  1  0  0  0
   -2.8138   -0.1379    0.0000 C   0  0
   -2.5379    1.4483    0.0000 C   0  0
   -3.2034   -1.2379    0.0000 O   0  0
   -1.5793   -2.6690    0.0000 O   0  0
   -0.2310   -2.5793    0.0000 C   0  0
    1.2897   -0.0241    0.0000 C   0  0  2  0  0  0
    1.0552   -0.8207    0.0000 O   0  0
    1.7241    1.4655    0.0000 O   0  0
    0.6655    1.3655    0.0000 C   0  0  2  0  0  0
    0.1034    2.0724    0.0000 O   0  0
   -3.4793   -0.5207    0.0000 C   0  0
   -2.1724   -3.0035    0.0000 C   0  0
    1.9586   -0.4000    0.0000 O   0  0
    1.0552   -1.5862    0.0000 C   0  0
    2.3517    1.1069    0.0000 C   0  0
    1.1207    1.9828    0.0000 O   0  0
    1.7207   -1.9724    0.0000 C   0  0
    0.3897   -1.9690    0.0000 O   0  0
    2.9759    1.4655    0.0000 C   0  0
    2.3517    0.3862    0.0000 O   0  0
    0.8207    2.6862    0.0000 C   0  0
    3.5966    1.1069    0.0000 C   0  0
    2.9759    2.1862    0.0000 C   0  0
    4.2241    1.4655    0.0000 C   0  0
    3.5966    2.5483    0.0000 C   0  0
    4.2207    2.1862    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  6
 10  4  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 19 28  1  6
 20 29  1  0
 20 30  1  1
 21 31  1  0
 24 32  1  0
 26 33  1  6
 27 34  1  0
 28 35  1  0
 29 36  1  1
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  2  0
 36 41  1  0
 39 42  2  0
 39 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  2  0
  7 10  1  0
 10 18  1  0
 11 14  1  0
 12 15  1  0
 19 20  1  0
 26 29  1  0
 45 46  1  0
M  END
> <Source_Id>
C06091

> <Synonyms>
Aconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7

> <MMDid>
3812

> <Molecular_Formula>
C34H47NO11

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.314914

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   -0.3621   -0.0483    0.0000 C   0  0  2  0  0  0
    0.2310    0.2966    0.0000 C   0  0
   -0.3621   -0.7379    0.0000 C   0  0
   -0.3690    0.6414    0.0000 C   0  0
   -0.9621    0.2966    0.0000 C   0  0
    0.8241   -0.0483    0.0000 C   0  0
    0.2345    0.9828    0.0000 C   0  0
   -0.9621   -1.0828    0.0000 C   0  0  2  0  0  0
    0.2345   -1.0828    0.0000 C   0  0
   -1.0828   -0.4483    0.0000 N   0  0
   -0.7207    1.2379    0.0000 O   0  0
   -1.5586   -0.0483    0.0000 C   0  0
    1.4241    0.2966    0.0000 C   0  0
    1.4172   -0.3862    0.0000 C   0  0  2  0  0  0
    0.8276   -0.7345    0.0000 C   0  0
    0.8276    1.3241    0.0000 C   0  0
   -1.6586   -1.2310    0.0000 C   0  0
   -1.5586   -0.7379    0.0000 C   0  0
   -0.9690   -1.7690    0.0000 C   0  0
   -1.7586    0.6448    0.0000 C   0  0
   -1.4069    1.2414    0.0000 C   0  0
    1.4241    0.9793    0.0000 C   0  0
    2.0138    0.6414    0.0000 C   0  0
    1.5931   -1.0483    0.0000 O   0  0
    2.6759    0.8207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
 10  4  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  6
  8 18  1  0
  8 19  1  1
 10 20  1  6
 11 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  6
 23 25  2  0
  9 15  1  0
 10 17  1  0
 12 18  1  0
 16 22  1  0
 20 21  1  0
 22 23  1  0
M  END
> <Source_Id>
C06092

> <Synonyms>
Veatchine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Veatchine

> <Canonical_Smiles>
C[C@@]12CCC[C@@]3(C1CCC45CC(CCC34)C(=C)[C@@H]5O)C6OCCN6C2

> <MMDid>
3813

> <Molecular_Formula>
C22H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.251129

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   -0.6872   -3.6020    0.0000 C   0  0  2  0  0  0
   -0.6803   -4.2883    0.0000 C   0  0  2  0  0  0
   -1.2803   -3.2538    0.0000 C   0  0  2  0  0  0
   -0.0872   -3.2572    0.0000 C   0  0
   -0.0941   -3.9400    0.0000 C   0  0
   -1.8734   -4.2883    0.0000 C   0  0
   -0.0389   -4.6607    0.0000 C   0  0
   -1.8734   -3.6020    0.0000 C   0  0  1  0  0  0
   -1.2768   -2.5710    0.0000 C   0  0
   -0.0872   -2.5710    0.0000 C   0  0  2  0  0  0
    0.5025   -2.9089    0.0000 C   0  0
   -2.4734   -4.6331    0.0000 C   0  0  1  0  0  0
   -0.0423   -5.4089    0.0000 O   0  0
   -2.4734   -3.2538    0.0000 C   0  0
   -1.8803   -2.9089    0.0000 C   0  0
   -0.6837   -2.2262    0.0000 C   0  0
    1.1645   -2.7296    0.0000 C   0  0
   -3.0699   -4.2883    0.0000 C   0  0
   -2.8217   -5.2296    0.0000 C   0  0
   -2.1355   -5.2296    0.0000 C   0  0
   -3.0699   -3.6020    0.0000 C   0  0
   -3.5113   -5.2262    0.0000 O   0  0
   -2.4803   -5.8262    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  8 15  1  6
  9 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 12 20  1  1
 14 21  1  0
 19 22  1  0
 19 23  2  0
  6  8  1  0
 10 11  1  1
 10 16  1  0
 18 21  1  0
M  END
> <Source_Id>
C06093
LMPR0104170006

> <Synonyms>
Gibberellin A12 aldehyde
LMPR0104170006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A12 aldehyde

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)(C1[C@H](C=O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
3814

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.4384   -8.7517    0.0000 C   0  0  2  0  0  0
   -0.4315   -9.4621    0.0000 C   0  0  2  0  0  0
   -1.0522   -8.3931    0.0000 C   0  0  2  0  0  0
    0.1823   -8.3966    0.0000 C   0  0
    0.1754   -9.1034    0.0000 C   0  0
   -1.6659   -9.4655    0.0000 C   0  0  1  0  0  0
    0.2306   -9.8483    0.0000 C   0  0
   -1.6659   -8.7517    0.0000 C   0  0  1  0  0  0
   -1.0487   -7.6828    0.0000 C   0  0
    0.1823   -7.6862    0.0000 C   0  0  2  0  0  0
    0.7927   -8.0345    0.0000 C   0  0
   -2.2866   -9.8241    0.0000 C   0  0  1  0  0  0
    0.9030   -9.4552    0.0000 O   0  0
    0.2272  -10.6241    0.0000 O   0  0
   -2.2866   -8.3931    0.0000 C   0  0
   -1.6728   -8.0345    0.0000 C   0  0
   -0.4349   -7.3310    0.0000 C   0  0
    0.7927   -7.3276    0.0000 O   0  0
    1.4754   -7.8517    0.0000 C   0  0
   -2.9039   -9.4655    0.0000 C   0  0
   -2.6487  -10.4345    0.0000 C   0  0
   -1.9349  -10.4345    0.0000 C   0  0
   -2.9039   -8.7517    0.0000 C   0  0
   -3.3556  -10.4310    0.0000 O   0  0
   -2.2935  -11.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 10 18  1  6
 11 19  2  0
 12 20  1  0
 12 21  1  6
 12 22  1  1
 15 23  1  0
 21 24  1  0
 21 25  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 20 23  1  0
M  END
> <Source_Id>
C06094
LMPR0104170007

> <Synonyms>
Gibberellin A53
LMPR0104170007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A53

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1[C@H](C(=O)O)[C@]34CC(=C)[C@](O)(CC[C@@H]23)C4)C(=O)O

> <MMDid>
3815

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   -1.8000   -4.3458    0.0000 C   0  0  1  0  0  0
   -0.5665   -3.6284    0.0000 C   0  0  1  0  0  0
   -1.1803   -3.2698    0.0000 C   0  0  2  0  0  0
   -0.5630   -4.3388    0.0000 C   0  0  1  0  0  0
    0.0508   -3.2733    0.0000 C   0  0
    0.0439   -3.9802    0.0000 C   0  0
   -1.7975   -3.6284    0.0000 C   0  0  2  0  0  0
   -1.1803   -2.5595    0.0000 C   0  0
    0.0990   -4.7250    0.0000 C   0  0
    0.0508   -2.5629    0.0000 C   0  0  2  0  0  0
    0.6611   -2.9112    0.0000 C   0  0
   -2.4182   -3.2698    0.0000 C   0  0
   -1.8044   -2.9112    0.0000 C   0  0
   -0.5665   -2.2078    0.0000 C   0  0
   -2.4182   -4.7009    0.0000 C   0  0  1  0  0  0
    0.7714   -4.3319    0.0000 O   0  0
    0.0956   -5.5009    0.0000 O   0  0
    0.6611   -2.2043    0.0000 O   0  0
    1.3439   -2.7284    0.0000 C   0  0
   -3.0320   -3.6284    0.0000 C   0  0
   -2.4561   -2.5388    0.0000 O   0  0
   -3.0320   -4.3422    0.0000 C   0  0
   -2.7803   -5.3112    0.0000 C   0  0
   -2.0665   -5.3112    0.0000 C   0  0
   -3.4872   -5.3078    0.0000 O   0  0
   -2.4251   -5.9284    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  1  4  1  6
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
  1 15  1  0
  9 16  1  0
  9 17  2  0
 10 18  1  6
 11 19  2  0
 12 20  1  0
 13 21  1  0
 15 22  1  0
 15 23  1  6
 15 24  1  1
 23 25  1  0
 23 26  2  0
  7  1  1  0
 10 11  1  1
 10 14  1  0
 20 22  1  0
M  END
> <Source_Id>
C06095
LMPR0104170008

> <Synonyms>
Gibberellin A44 diacid
 Gibberellin A44 open lactone
LMPR0104170008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A44 diacid

> <Canonical_Smiles>
C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
3816

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   -0.5621    0.1138    0.0000 C   0  0  1  0  0  0
   -0.5586   -0.5448    0.0000 C   0  0  2  0  0  0
    0.0000    0.4448    0.0000 C   0  0  1  0  0  0
   -0.6069    0.8690    0.0000 O   0  0
   -1.1414    0.4483    0.0000 C   0  0
    0.5724   -0.5414    0.0000 C   0  0  1  0  0  0
   -1.1414   -0.8724    0.0000 C   0  0  2  0  0  0
    0.5690    0.1172    0.0000 C   0  0
    0.0000    1.1000    0.0000 C   0  0
   -1.8483   -1.0690    0.0000 C   0  0
   -1.7069    0.1138    0.0000 C   0  0  1  0  0  0
    1.1862   -0.9000    0.0000 C   0  0
   -1.7069   -0.5414    0.0000 C   0  0
   -1.1448   -1.5655    0.0000 C   0  0
    1.1414    0.4448    0.0000 C   0  0
    1.1414   -0.2103    0.0000 C   0  0
    0.5690    1.4276    0.0000 C   0  0
   -2.3276   -1.4000    0.0000 O   0  0
   -2.3069    0.4655    0.0000 O   0  0
    1.8035   -0.5345    0.0000 O   0  0
    1.1828   -1.6103    0.0000 O   0  0
    1.1414    1.0966    0.0000 C   0  0  1  0  0  0
    1.7035    0.7793    0.0000 C   0  0
    1.7035    1.4310    0.0000 O   0  0
    2.3310    0.9414    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  1
  8 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 11 19  1  1
 12 20  1  0
 12 21  2  0
 15 22  1  0
 16 23  1  0
 22 24  1  6
 23 25  2  0
  6  8  1  0
  7 10  1  6
 11 13  1  0
 17 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C06096
LMPR0104170009

> <Synonyms>
Gibberellin A29
LMPR0104170009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A29

> <Canonical_Smiles>
C[C@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)CC4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
3817

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 42 43  0  0  1  0            999 V2000
   52.6683  -22.0186    0.0000 C   0  0
   53.8791  -22.7092    0.0000 C   0  0
   52.6599  -20.6203    0.0000 C   0  0
   51.4406  -22.7092    0.0000 C   0  0
   55.0897  -22.0186    0.0000 C   0  0
   53.8705  -19.9210    0.0000 C   0  0
   51.4320  -19.9124    0.0000 C   0  0
   50.2384  -22.0100    0.0000 C   0  0
   55.0813  -20.6203    0.0000 C   0  0  1  0  0  0
   49.0192  -22.7092    0.0000 C   0  0
   56.2919  -19.8954    0.0000 O   0  0
   47.8083  -22.0016    0.0000 C   0  0
   49.0105  -24.1159    0.0000 C   0  0
   46.5804  -22.7006    0.0000 C   0  0
   45.3698  -22.0016    0.0000 C   0  0
   44.1506  -22.6922    0.0000 C   0  0
   42.9397  -21.9929    0.0000 C   0  0
   44.1419  -24.0989    0.0000 C   0  0
   41.7204  -22.6835    0.0000 C   0  0
   40.5098  -21.9844    0.0000 C   0  0
   39.2989  -22.6835    0.0000 C   0  0
   38.0883  -21.9929    0.0000 C   0  0
   36.8691  -22.6922    0.0000 C   0  0
   38.0797  -20.5862    0.0000 C   0  0
   35.6582  -22.0016    0.0000 C   0  0
   34.4477  -22.7006    0.0000 C   0  0
   33.2367  -22.0016    0.0000 C   0  0
   32.0259  -22.7092    0.0000 C   0  0
   33.2281  -20.5946    0.0000 C   0  0
   30.8153  -22.0100    0.0000 C   0  0
   29.6044  -22.7092    0.0000 C   0  0
   28.3852  -22.0100    0.0000 C   0  0
   29.6044  -24.1246    0.0000 C   0  0
   27.1659  -22.7176    0.0000 C   0  0
   28.3852  -24.8322    0.0000 C   0  0
   30.8153  -24.8238    0.0000 C   0  0
   27.1659  -24.1246    0.0000 C   0  0  1  0  0  0
   25.9382  -24.8238    0.0000 O   0  0
   29.3751  -21.0201    0.0000 C   0  0
   27.5305  -20.8989    0.0000 C   0  0
   53.1791  -23.9216    0.0000 C   0  0
   54.8690  -23.6991    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  8 10  1  0
  9 11  1  1
 10 12  2  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 37 38  1  1
  6  9  1  0
 35 37  1  0
 32 39  1  0
 32 40  1  0
  2 41  1  0
  2 42  1  0
M  END
> <Source_Id>
C06098
HMDB02789
LMPR01070261

> <Synonyms>
Zeaxanthin
Zeaxanthin
LMPR01070261

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Zeaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
3818

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   30.9045  -16.1199    0.0000 C   0  0
   30.9045  -17.5199    0.0000 C   0  0
   32.1209  -18.2235    0.0000 C   0  0  2  0  0  0
   33.3301  -17.5199    0.0000 C   0  0
   33.3301  -16.1199    0.0000 C   0  0
   32.1209  -15.4234    0.0000 C   0  0
   32.1226  -14.0232    0.0000 C   0  0
   32.1226  -19.6236    0.0000 C   0  0
   30.9100  -20.3217    0.0000 C   0  0
   33.3370  -20.3186    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  1  0
  3  8  1  6
  2  3  1  0
  8  9  2  0
  3  4  1  0
  8 10  1  0
M  END
> <Source_Id>
C06099
HMDB04321
LMPR0102090013
C00521

> <Synonyms>
(+)-Limonene
 (+)-(R)-Limonene
 (+)-(4R)-Limonene
(+)-Limonene
LMPR0102090013
(-)-Limonene

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Limonene

> <Canonical_Smiles>
CC(=C)[C@@H]1CCC(=CC1)C

> <MMDid>
3819

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0793    0.2276    0.0000 C   0  0
    0.7931   -0.1793    0.0000 C   0  0
   -0.6345   -0.1828    0.0000 C   0  0
    1.5035    0.2310    0.0000 C   0  0
   -1.3448    0.2241    0.0000 C   0  0
    2.2172   -0.1759    0.0000 O   0  0
    1.5035    1.0586    0.0000 O   0  0
   -2.0586   -0.1897    0.0000 C   0  0
   -2.0552   -1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  2  0
M  END
> <Source_Id>
C06102
6-OXO-HEXANOATE

> <Synonyms>
Adipate semialdehyde
 Hexan-1-one-6-carboxylate
 6-Oxohexanoate
6-oxohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Adipate semialdehyde

> <Canonical_Smiles>
OC(=O)CCCCC=O

> <MMDid>
3820

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.1586    0.0897    0.0000 C   0  0
    0.8724   -0.3172    0.0000 C   0  0
   -0.5552   -0.3207    0.0000 C   0  0
    1.5828    0.0966    0.0000 C   0  0
   -1.2655    0.0862    0.0000 C   0  0
    2.2966   -0.3138    0.0000 O   0  0
    1.5828    0.9207    0.0000 O   0  0
   -1.9793   -0.3241    0.0000 C   0  0
   -2.6931    0.0828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C06103
CPD-102
LMFA01050015

> <Synonyms>
6-Hydroxyhexanoic acid
 6-Hydroxyhexanoate
6-hydroxyhexanoate
LMFA01050015

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6-Hydroxyhexanoic acid

> <Canonical_Smiles>
OCCCCCC(=O)O

> <MMDid>
3821

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.7828   -0.2103    0.0000 C   0  0
   -1.0690    0.2034    0.0000 C   0  0
   -2.4931    0.1966    0.0000 O   0  0
   -1.7793   -1.0345    0.0000 O   0  0
   -0.3552   -0.2069    0.0000 C   0  0
    0.3552    0.2069    0.0000 C   0  0
    1.0690   -0.2034    0.0000 C   0  0
    1.7828    0.2103    0.0000 C   0  0
    2.4931   -0.1966    0.0000 O   0  0
    1.7793    1.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C06104
HMDB00448
ADIPATE
LMFA01170048

> <Synonyms>
Adipate
 Hexanedioate
 Hexan-1,6-dicarboxylate
Adipic acid
adipate
LMFA01170048

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Adipate

> <Canonical_Smiles>
OC(=O)CCCCC(=O)O

> <MMDid>
3822

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.5345    0.1034    0.0000 C   0  0
   -0.1759    0.5172    0.0000 C   0  0
    0.5345   -0.7207    0.0000 C   0  0
    1.2483    0.5138    0.0000 O   0  0
   -0.8931    0.1034    0.0000 C   0  0
   -0.1759    1.3414    0.0000 O   0  0
   -0.1759   -1.1345    0.0000 C   0  0
   -0.8931   -0.7207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C06105

> <Synonyms>
Cyclohexan-1,2-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohexan-1,2-dione

> <Canonical_Smiles>
O=C1CCCCC1=O

> <MMDid>
3823

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.2103   -0.0034    0.0000 C   0  0
    0.3172   -0.3000    0.0000 C   0  0
   -0.7241   -0.3034    0.0000 O   0  0
   -0.2138    0.5966    0.0000 O   0  0
    0.8310    0.0069    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C06108

> <Synonyms>
Fluoroacetate
 Fluoroacetic acid
 Cymonic acid
 Gifblaar poison
 HFA
 UN 2642

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluoroacetate

> <Canonical_Smiles>
OC(=O)CF

> <MMDid>
3824

> <Molecular_Formula>
C2H3FO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
78.0117082

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
    0.7655   -0.0655    0.0000 C   0  0
    1.4793    0.3483    0.0000 O   0  0
    0.0517    0.3483    0.0000 C   0  0
    1.1759   -0.7828    0.0000 C   0  0
    0.3448   -0.7828    0.0000 C   0  0
    2.3069    0.3483    0.0000 P   0  0
   -0.6655   -0.0655    0.0000 C   0  0
    1.8931   -1.1966    0.0000 C   0  0
    3.1379    0.3483    0.0000 O   0  0
    2.3034   -0.4793    0.0000 O   0  0
    2.3034    1.1793    0.0000 O   0  0
   -1.3828    0.3483    0.0000 C   0  0
    3.9655    0.3483    0.0000 P   0  0
   -2.1000   -0.0655    0.0000 C   0  0
    4.7966    0.3483    0.0000 O   0  0
    3.9621   -0.4793    0.0000 O   0  0
    3.9621    1.1793    0.0000 O   0  0
   -2.8172    0.3483    0.0000 C   0  0
   -2.1000   -0.8966    0.0000 C   0  0
   -3.5345   -0.0655    0.0000 C   0  0
   -4.2483    0.3483    0.0000 C   0  0
   -4.9621   -0.0655    0.0000 C   0  0
   -5.6793    0.3483    0.0000 C   0  0
   -4.9621   -0.8966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C06111
LMPR0103010003

> <Synonyms>
Nerolidyl diphosphate
 NPP
LMPR0103010003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nerolidyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CCC(C)(OP(=O)(O)OP(=O)(O)O)C=C)\C)C

> <MMDid>
3825

> <Molecular_Formula>
C15H28O7P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.131029

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   -0.3207   -0.1379    0.0000 C   0  0
    0.3310    0.2379    0.0000 C   0  0
   -0.9690    0.2345    0.0000 N   0  0
   -0.3241   -0.8897    0.0000 O   0  0
    0.9759   -0.1310    0.0000 C   0  0
   -1.6241   -0.1379    0.0000 C   0  0
    1.6276    0.2414    0.0000 C   0  0  1  0  0  0
   -2.2793    0.2379    0.0000 C   0  0
    2.2759   -0.1276    0.0000 C   0  0
    1.6207    0.9966    0.0000 N   0  0
   -2.9310   -0.1310    0.0000 C   0  0
    2.9276    0.2483    0.0000 O   0  0
    2.2724   -0.8828    0.0000 O   0  0
   -3.5862    0.2414    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  1  0
  9 13  2  0
 11 14  3  0
M  END
> <Source_Id>
C06114

> <Synonyms>
gamma-Glutamyl-beta-aminopropiononitrile
 gamma-Glutamyl-3-aminopropiononitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Glutamyl-beta-aminopropiononitrile

> <Canonical_Smiles>
N[C@@H](CCC(=O)NCCC#N)C(=O)O

> <MMDid>
3826

> <Molecular_Formula>
C8H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.095692

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.4069    0.3621    0.0000 C   0  0  1  0  0  0
   -0.1759   -0.3517    0.0000 C   0  0  1  0  0  0
    0.2000    0.8034    0.0000 O   0  0
   -1.1345    0.5621    0.0000 C   0  0
    0.5759   -0.3517    0.0000 C   0  0  2  0  0  0
   -0.3759   -1.0724    0.0000 O   0  0
    0.8069    0.3621    0.0000 C   0  0  3  0  0  0
   -1.7828    0.1897    0.0000 O   0  0
    0.7621   -1.0724    0.0000 O   0  0
    1.5241    0.5621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  4
  5  7  1  0
M  END
> <Source_Id>
C06115

> <Synonyms>
L-Arabinofuranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Arabinofuranose

> <Canonical_Smiles>
OC[C@@H]1OC(O)[C@H](O)[C@H]1O

> <MMDid>
3827

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   27.4831  -25.6542    0.0000 C   0  0  2  0  0  0
   27.4831  -24.2502    0.0000 C   0  0  2  0  0  0
   26.2649  -26.3531    0.0000 O   0  0
   28.7014  -26.3596    0.0000 C   0  0  1  0  0  0
   28.7014  -23.5513    0.0000 O   0  0
   26.2649  -23.5513    0.0000 C   0  0
   25.0723  -27.0584    0.0000 C   0  0  1  0  0  0
   29.9131  -25.6542    0.0000 C   0  0  2  0  0  0
   28.6820  -27.7636    0.0000 O   0  0
   29.9131  -24.2502    0.0000 C   0  0  2  0  0  0
   26.2586  -22.1536    0.0000 O   0  0
   25.0595  -24.2437    0.0000 O   0  0
   23.8606  -26.3596    0.0000 O   0  0
   25.0723  -28.4560    0.0000 C   0  0  1  0  0  0
   31.1185  -26.3596    0.0000 O   0  0
   31.1185  -23.5449    0.0000 O   0  0
   22.6423  -27.0584    0.0000 C   0  0
   23.8606  -29.1615    0.0000 C   0  0  2  0  0  0
   26.2649  -29.1615    0.0000 O   0  0
   22.6423  -28.4560    0.0000 C   0  0
   21.4243  -26.3596    0.0000 C   0  0
   23.8414  -30.5655    0.0000 O   0  0
   21.4178  -24.9554    0.0000 O   0  0
   20.2123  -27.0455    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  1  6
 10 16  1  1
 13 17  1  0
 14 18  1  0
 14 19  1  6
 17 20  2  0
 17 21  1  0
 18 22  1  1
 21 23  1  0
 21 24  2  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C06118

> <Synonyms>
4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate

> <Canonical_Smiles>
O[C@@H]1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
3828

> <Molecular_Formula>
C12H16O12

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.06418

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    3.3828    0.2483    0.0000 C   0  0
    2.7379    0.6207    0.0000 C   0  0
    3.3828   -0.5000    0.0000 C   0  0
    2.0931    0.2483    0.0000 C   0  0
    2.7345   -0.8690    0.0000 C   0  0
    4.0310   -0.8793    0.0000 O   0  0
    1.4483    0.6207    0.0000 C   0  0
    2.7310   -1.6172    0.0000 C   0  0
    2.0897   -0.4828    0.0000 N   0  0
    0.8000    0.2483    0.0000 C   0  0
    2.0828   -1.9828    0.0000 O   0  0
    0.1552    0.6207    0.0000 C   0  0
   -0.4897    0.2483    0.0000 C   0  0
   -1.1379    0.6207    0.0000 C   0  0
   -1.7828    0.2483    0.0000 C   0  0
   -2.4276    0.6207    0.0000 C   0  0
   -3.0759    0.2483    0.0000 C   0  0
   -3.7207    0.6207    0.0000 C   0  0
   -4.3655    0.2483    0.0000 C   0  0
   -5.0103    0.6207    0.0000 C   0  0
   -5.6586    0.2483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C06121

> <Synonyms>
3-Ketosphingosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ketosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(=O)C(N)CO

> <MMDid>
3829

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    0.0759   -0.0448    0.0000 C   0  0
   -0.5690    0.3310    0.0000 C   0  0
    0.7207    0.3310    0.0000 C   0  0
   -1.2172   -0.0448    0.0000 C   0  0
    1.3690   -0.0448    0.0000 C   0  0
   -1.8621    0.3310    0.0000 C   0  0
    2.0138    0.3310    0.0000 C   0  0
   -2.5069   -0.0448    0.0000 C   0  0
    2.6586   -0.0448    0.0000 C   0  0
   -3.1517    0.3310    0.0000 C   0  0
    3.3034    0.3310    0.0000 C   0  0
   -3.8000   -0.0448    0.0000 C   0  0
    3.9517   -0.0448    0.0000 C   0  0
   -4.4448    0.3310    0.0000 C   0  0
    3.9517   -0.7931    0.0000 C   0  0
   -5.0897   -0.0448    0.0000 C   0  0
    4.6000   -1.1690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C06123
LMFA06000112

> <Synonyms>
Hexadecenal
LMFA06000112

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexadecenal

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C=O

> <MMDid>
3830

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    2.8759   -0.5517    0.0000 C   0  0
    2.2241   -0.1862    0.0000 C   0  0
    2.8759   -1.2966    0.0000 C   0  0
    3.5172   -0.1690    0.0000 N   0  0
    2.2241    0.5655    0.0000 C   0  0
    1.5759   -0.5621    0.0000 O   0  0
    3.5276   -1.6655    0.0000 O   0  0
    1.5759    0.9379    0.0000 C   0  0
    4.2759   -1.6655    0.0000 P   0  0
    0.9310    0.5655    0.0000 C   0  0
    4.2828   -0.9138    0.0000 O   0  0
    5.0276   -1.6655    0.0000 O   0  0
    4.2828   -2.4138    0.0000 O   0  0
    0.2862    0.9379    0.0000 C   0  0
   -0.3586    0.5655    0.0000 C   0  0
   -1.0069    0.9379    0.0000 C   0  0
   -1.6517    0.5655    0.0000 C   0  0
   -2.2966    0.9379    0.0000 C   0  0
   -2.9448    0.5655    0.0000 C   0  0
   -3.5897    0.9379    0.0000 C   0  0
   -4.2345    0.5655    0.0000 C   0  0
   -4.8793    0.9379    0.0000 C   0  0
   -5.5276    0.5655    0.0000 C   0  0
   -6.1724    0.9379    0.0000 C   0  0
   -6.8172    0.5655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C06124

> <Synonyms>
Sphingosine 1-phosphate
 Sphing-4-enine 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sphingosine 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(N)COP(=O)(O)O

> <MMDid>
3831

> <Molecular_Formula>
C18H38NO5P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.248761

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   24.4358  -15.4702    0.0000 C   0  0
   23.2158  -14.7756    0.0000 C   0  0
   25.6384  -14.7639    0.0000 C   0  0
   22.0074  -15.4761    0.0000 C   0  0
   26.8526  -15.4702    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C06142
HMDB04327
BUTANOL
D03200
DB02145

> <Synonyms>
1-Butanol
 n-Butanol
1-Butanol
n-butanol
Butyl alcohol (NF)
 1-Butanol
Butan-1-Ol

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
1-Butanol

> <Canonical_Smiles>
CCCCO

> <MMDid>
3832

> <Molecular_Formula>
C4H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.073165

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.1296  -17.2416    0.0000 C   0  0
   23.3448  -16.5372    0.0000 C   0  0
   20.9144  -16.5502    0.0000 C   0  0
   24.5534  -17.2416    0.0000 O   0  0
   23.3319  -15.1346    0.0000 O   0  0
   19.7400  -15.8200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  3  0
M  END
> <Source_Id>
C06144

> <Synonyms>
3-Butynoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Butynoate

> <Canonical_Smiles>
OC(=O)CC#C

> <MMDid>
3833

> <Molecular_Formula>
C4H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.02113

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.1197  -16.5176    0.0000 C   0  0
   20.9054  -15.8200    0.0000 C   0  0
   23.3340  -15.8135    0.0000 C   0  0
   24.5418  -16.5176    0.0000 O   0  0
   19.7400  -15.1200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  2  5  3  0
M  END
> <Source_Id>
C06145
HMDB06853
C06145

> <Synonyms>
3-Butyn-1-al
3-Butyn-1-al
3-Butyn-1-al

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Butyn-1-al

> <Canonical_Smiles>
O=CCC#C

> <MMDid>
3834

> <Molecular_Formula>
C4H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.026215

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   22.1197  -16.5176    0.0000 C   0  0
   20.9054  -15.8200    0.0000 C   0  0
   23.3340  -15.8135    0.0000 C   0  0
   24.5418  -16.5176    0.0000 O   0  0
   19.7400  -15.1200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  2  5  3  0
M  END
> <Source_Id>
C06146

> <Synonyms>
3-Butyn-1-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Butyn-1-ol

> <Canonical_Smiles>
OCCC#C

> <MMDid>
3835

> <Molecular_Formula>
C4H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.041865

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
   -3.3345    0.0828    0.0000 C   0  0
   -3.3345    0.8345    0.0000 C   0  0
   -2.6931   -0.2897    0.0000 N   0  0
   -3.9828   -0.2897    0.0000 N   0  0
   -3.9828    1.2103    0.0000 C   0  0
   -2.6931    1.2138    0.0000 N   0  0
   -2.0448    0.0828    0.0000 C   0  0
   -4.6345    0.0828    0.0000 C   0  0
   -4.6345    0.8345    0.0000 N   0  0
   -3.9931    1.9586    0.0000 O   0  0
   -1.4000   -0.2897    0.0000 C   0  0
   -5.2828   -0.2862    0.0000 N   0  0
   -0.7552    0.0828    0.0000 C   0  0
   -1.4034   -1.0414    0.0000 O   0  0
   -0.1069   -0.2897    0.0000 C   0  0
   -0.7586    0.8345    0.0000 O   0  0
    0.5379    0.0828    0.0000 C   0  0
   -0.1138   -1.0414    0.0000 O   0  0
    1.1828   -0.2897    0.0000 O   0  0
    1.9345   -0.2897    0.0000 P   0  0
    2.6828   -0.2897    0.0000 O   0  0
    1.9276    0.4586    0.0000 O   0  0
    1.9276   -1.0414    0.0000 O   0  0
    3.4345   -0.2897    0.0000 P   0  0
    4.1828   -0.2897    0.0000 O   0  0
    3.4276    0.4586    0.0000 O   0  0
    3.4276   -1.0414    0.0000 O   0  0
    4.9345   -0.2897    0.0000 P   0  0
    5.6828   -0.2897    0.0000 O   0  0
    4.9276    0.4586    0.0000 O   0  0
    4.9276   -1.0414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  8  9  1  0
M  END
> <Source_Id>
C06148

> <Synonyms>
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine

> <Canonical_Smiles>
NC1=NC(=C(N)C(=O)N1)NCC(=O)C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

> <MMDid>
3836

> <Molecular_Formula>
C9H18N5O14P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.006316

$$$$

  SciTegic01210910582D

 32 33  0  0  0  0            999 V2000
   -2.8862    0.0931    0.0000 C   0  0
   -2.8862   -0.6552    0.0000 C   0  0
   -2.2448    0.4724    0.0000 N   0  0
   -3.5379    0.4690    0.0000 C   0  0
   -2.2448   -1.0310    0.0000 N   0  0
   -3.5379   -1.0310    0.0000 N   0  0
   -1.6000    0.1000    0.0000 C   0  0
   -4.1862    0.0931    0.0000 N   0  0
   -3.5448    1.2207    0.0000 O   0  0
   -1.6000   -0.6552    0.0000 C   0  0
   -4.1862   -0.6552    0.0000 C   0  0
   -0.9517    0.4793    0.0000 C   0  0
   -1.6035   -1.4069    0.0000 C   0  0
   -4.8345   -1.0276    0.0000 N   0  0
   -0.3069    0.1034    0.0000 C   0  0
   -1.3310    1.1276    0.0000 C   0  0
   -0.5828    1.1276    0.0000 O   0  0
    0.3379    0.4793    0.0000 C   0  0
   -0.3103   -0.6483    0.0000 O   0  0
    0.9862    0.1034    0.0000 O   0  0
    1.7345    0.1034    0.0000 P   0  0
    2.4862    0.1034    0.0000 O   0  0
    1.7310    0.8517    0.0000 O   0  0
    1.7310   -0.6483    0.0000 O   0  0
    3.2345    0.1034    0.0000 P   0  0
    3.9862    0.1034    0.0000 O   0  0
    3.2310    0.8517    0.0000 O   0  0
    3.2310   -0.6483    0.0000 O   0  0
    4.7345    0.1034    0.0000 P   0  0
    5.4862    0.1034    0.0000 O   0  0
    4.7310    0.8517    0.0000 O   0  0
    4.7310   -0.6483    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 12 17  1  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C06149

> <Synonyms>
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin

> <Canonical_Smiles>
CC1NC2=C(N=C1C(C)(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)NC(=N2)N

> <MMDid>
3837

> <Molecular_Formula>
C11H20N5O13P3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.027051

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.7172    0.4138    0.0000 C   0  0  1  0  0  0
    0.0000    0.8276    0.0000 C   0  0  1  0  0  0
    0.7172   -0.4138    0.0000 C   0  0  1  0  0  0
    1.4379    0.8276    0.0000 O   0  0
   -0.7138    0.4138    0.0000 C   0  0  2  0  0  0
   -0.0034    1.6552    0.0000 O   0  0
    0.0000   -0.8276    0.0000 C   0  0  2  0  0  0
    1.4379   -0.8276    0.0000 O   0  0
   -0.7138   -0.4138    0.0000 C   0  0  2  0  0  0
   -1.4345    0.8276    0.0000 O   0  0
   -0.0034   -1.6552    0.0000 O   0  0
   -1.4345   -0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C06152

> <Synonyms>
muco-Inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
muco-Inositol

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3838

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.7172    0.4138    0.0000 C   0  0  1  0  0  0
    0.7172   -0.4138    0.0000 C   0  0  1  0  0  0
    0.0000    0.8276    0.0000 C   0  0  2  0  0  0
    1.4379    0.8276    0.0000 O   0  0
    0.0000   -0.8276    0.0000 C   0  0  2  0  0  0
    1.4379   -0.8276    0.0000 O   0  0
   -0.7138    0.4138    0.0000 C   0  0  1  0  0  0
   -0.0034    1.6552    0.0000 O   0  0
   -0.7138   -0.4138    0.0000 C   0  0  1  0  0  0
   -0.0034   -1.6552    0.0000 O   0  0
   -1.4345    0.8276    0.0000 O   0  0
   -1.4345   -0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C06153

> <Synonyms>
scyllo-Inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
scyllo-Inositol

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
3839

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    1.4897    0.5655    0.0000 P   0  0
    0.7379    0.5655    0.0000 O   0  0
    2.2379    0.5655    0.0000 O   0  0
    1.4828    1.3138    0.0000 O   0  0
    1.4828   -0.1862    0.0000 O   0  0
    0.0966    0.1828    0.0000 C   0  0  1  0  0  0
    0.0931   -0.5690    0.0000 C   0  0  1  0  0  0
   -0.5517    0.5586    0.0000 C   0  0  2  0  0  0
   -0.5586   -0.9414    0.0000 C   0  0  2  0  0  0
    0.7345   -0.9414    0.0000 O   0  0
   -1.2034    0.1897    0.0000 C   0  0  1  0  0  0
   -0.5586    1.3138    0.0000 O   0  0
   -1.2069   -0.5621    0.0000 C   0  0  2  0  0  0
   -0.5655   -1.6862    0.0000 O   0  0
   -1.8517    0.5655    0.0000 O   0  0
   -1.8586   -0.9310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  2  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  1
 11 15  1  1
 13 16  1  1
 11 13  1  0
M  END
> <Source_Id>
C06155

> <Synonyms>
L-myo-Inositol 5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-myo-Inositol 5-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
3840

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   17.2714  -14.5650    0.0000 C   0  0  1  0  0  0
   16.5565  -14.1440    0.0000 O   0  0
   17.2680  -15.3958    0.0000 C   0  0  1  0  0  0
   17.9836  -14.1405    0.0000 O   0  0
   15.8339  -14.5581    0.0000 C   0  0  1  0  0  0
   16.5496  -15.8065    0.0000 C   0  0  2  0  0  0
   17.9802  -15.8065    0.0000 N   0  0
   18.8145  -14.1405    0.0000 P   0  0
   15.8305  -15.3855    0.0000 C   0  0  2  0  0  0
   15.1190  -14.1405    0.0000 C   0  0
   16.5427  -16.6339    0.0000 O   0  0
   18.8180  -13.3130    0.0000 O   0  0
   19.6419  -14.1405    0.0000 O   0  0
   18.8180  -14.9714    0.0000 O   0  0
   15.1079  -15.7954    0.0000 O   0  0
   14.3964  -14.5546    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  6
 10 16  1  0
  6  9  1  0
M  END
> <Source_Id>
C06156

> <Synonyms>
alpha-D-Glucosamine 1-phosphate
 D-Glucosamine 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Glucosamine 1-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)O

> <MMDid>
3841

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   19.6958  -19.0132    0.0000 C   0  0
   20.9050  -19.7142    0.0000 C   0  0
   18.4808  -19.7142    0.0000 S   0  0
   22.1142  -19.0132    0.0000 C   0  0
   23.3234  -19.7142    0.0000 C   0  0
   24.5386  -19.0132    0.0000 C   0  0
   25.7478  -19.7142    0.0000 C   0  0
   26.9511  -19.0015    0.0000 N   0  0
   25.7418  -21.1162    0.0000 O   0  0
   19.6967  -17.6403    0.0000 C   0  0
   18.4647  -16.9277    0.0000 C   0  0
   17.2581  -17.6233    0.0000 S   0  0
   16.0776  -16.9400    0.0000 C   0  0
   14.8651  -17.6400    0.0000 C   0  0
   13.6527  -16.9400    0.0000 C   0  0
   12.4403  -17.6400    0.0000 C   0  0
   11.2278  -16.9400    0.0000 C   0  0
   10.0154  -17.6400    0.0000 O   0  0
   16.0783  -15.5402    0.0000 O   0  0
   11.2278  -15.5403    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  2  0
 17 20  2  0
M  END
> <Source_Id>
C06157
HMDB06832

> <Synonyms>
[Dihydrolipoyllysine-residue succinyltransferase] S-glutaryldihydrolipoyllysine
 S-Glutaryldihydrolipoamide-E
S-Glutaryldihydrolipoamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
[Dihydrolipoyllysine-residue succinyltransferase] S-glutaryldihydrolipoyllysine

> <Canonical_Smiles>
NC(=O)CCCCC(S)CCSC(=O)CCCC(=O)O

> <MMDid>
3842

> <Molecular_Formula>
C13H23NO4S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.106851

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   33.5300  -13.3700    0.0000 C   0  0  1  0  0  0
   34.0200  -14.7000    0.0000 C   0  0  1  0  0  0
   34.6500  -12.5300    0.0000 O   0  0
   32.2000  -12.8800    0.0000 C   0  0  2  0  0  0
   35.4200  -14.7000    0.0000 C   0  0  2  0  0  0
   33.1800  -15.8200    0.0000 O   0  0
   35.8400  -13.3700    0.0000 C   0  0
   31.9200  -11.5500    0.0000 O   0  0
   31.2200  -13.8600    0.0000 C   0  0
   36.1900  -15.8200    0.0000 O   0  0
   37.1700  -12.8800    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  1
  4  9  1  0
  5 10  1  6
  7 11  2  0
  5  7  1  0
M  END
> <Source_Id>
C06158

> <Synonyms>
D-Fucono-1,4-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fucono-1,4-lactone

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O

> <MMDid>
3843

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   28.4200  -19.9500    0.0000 C   0  0
   29.6100  -20.6500    0.0000 C   0  0  2  0  0  0
   27.2300  -20.6500    0.0000 C   0  0
   30.8700  -19.9500    0.0000 C   0  0  1  0  0  0
   29.6100  -22.0500    0.0000 O   0  0
   25.9700  -19.9500    0.0000 C   0  0
   27.2300  -22.0500    0.0000 O   0  0
   32.0600  -20.6500    0.0000 C   0  0
   30.8700  -18.5500    0.0000 O   0  0
   24.7800  -20.6500    0.0000 O   0  0
   25.9700  -18.5500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  6
  6 10  1  0
  6 11  2  0
M  END
> <Source_Id>
C06159

> <Synonyms>
2-Dehydro-3-deoxy-D-fuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-3-deoxy-D-fuconate

> <Canonical_Smiles>
C[C@@H](O)[C@H](O)CC(=O)C(=O)O

> <MMDid>
3844

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.6448   -0.5724    0.0000 C   0  0
    0.0724   -0.1586    0.0000 C   0  0  2  0  0  0
   -0.6483   -1.4034    0.0000 C   0  0
   -1.3621   -0.1552    0.0000 C   0  0
    0.0759    0.6655    0.0000 C   0  0
    0.7897   -0.5793    0.0000 N   0  0
   -1.3621   -1.8138    0.0000 C   0  0
    0.0655   -1.8172    0.0000 C   0  0
   -2.0828   -0.5724    0.0000 C   0  0
    0.7931    1.0759    0.0000 C   0  0
    0.7862   -1.4103    0.0000 C   0  0
   -2.0828   -1.4034    0.0000 C   0  0
   -2.7966   -0.1621    0.0000 O   0  0
    1.5035    0.6586    0.0000 C   0  0
    0.7931    1.9000    0.0000 C   0  0
   -2.7966   -1.8172    0.0000 O   0  0
    2.2207    1.0690    0.0000 C   0  0
    1.5103    2.3069    0.0000 C   0  0
    2.2241    1.8931    0.0000 C   0  0
    2.9379    2.3034    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
  8 11  1  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C06160

> <Synonyms>
(S)-Norcoclaurine
 6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Norcoclaurine

> <Canonical_Smiles>
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1

> <MMDid>
3845

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -0.4828   -0.5103    0.0000 C   0  0
    0.2379   -0.0966    0.0000 C   0  0  2  0  0  0
   -0.4862   -1.3414    0.0000 C   0  0
   -1.2000   -0.0931    0.0000 C   0  0
    0.2414    0.7310    0.0000 C   0  0
    0.9552   -0.5172    0.0000 N   0  0
   -1.2000   -1.7517    0.0000 C   0  0
    0.2310   -1.7552    0.0000 C   0  0
   -1.9172   -0.5103    0.0000 C   0  0
    0.9621    1.1414    0.0000 C   0  0
    0.9517   -1.3448    0.0000 C   0  0
   -1.9172   -1.3414    0.0000 C   0  0
   -2.6345   -0.0931    0.0000 O   0  0
    0.9621    1.9690    0.0000 C   0  0
    1.6828    0.7276    0.0000 C   0  0
   -2.6345   -1.7517    0.0000 O   0  0
    1.6828    2.3862    0.0000 C   0  0
    2.4000    1.1414    0.0000 C   0  0
   -3.3483   -1.3414    0.0000 C   0  0
    2.4000    1.9690    0.0000 C   0  0
    3.1138    2.3862    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
  8 11  1  0
  9 12  1  0
 18 20  2  0
M  END
> <Source_Id>
C06161

> <Synonyms>
(S)-Coclaurine
 (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7- isoquinolinol
 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4- tetrahydroisoquinoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Coclaurine

> <Canonical_Smiles>
COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O

> <MMDid>
3846

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
   19.6000   -8.4000    0.0000 C   0  0
   19.6000   -9.8000    0.0000 C   0  0
   20.8124  -10.5000    0.0000 C   0  0
   22.0249   -9.8000    0.0000 C   0  0
   22.0249   -8.4000    0.0000 C   0  0
   20.8124   -7.7000    0.0000 C   0  0
   23.2373  -10.5000    0.0000 C   0  0
   24.4497   -9.8000    0.0000 N   0  3
   24.4497   -8.4000    0.0000 C   0  0
   23.2373   -7.7000    0.0000 C   0  0
   25.6622   -7.7000    0.0000 C   0  0
   25.6622   -6.3000    0.0000 C   0  0
   24.4497   -5.6000    0.0000 C   0  0
   23.2373   -6.3000    0.0000 C   0  0
   26.8746   -8.4000    0.0000 C   0  0
   28.0870   -7.7000    0.0000 C   0  0
   28.0870   -6.3000    0.0000 C   0  0
   26.8746   -5.6000    0.0000 C   0  0
   18.5596  -10.7368    0.0000 O   0  0
   19.1290  -12.0158    0.0000 C   0  0
   20.5214  -11.8694    0.0000 O   0  0
   29.4185   -8.1326    0.0000 O   0  0
   30.2414   -7.0000    0.0000 C   0  0
   29.4185   -5.8674    0.0000 O   0  0
   25.6473  -10.4915    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
  3 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 17 24  1  0
  8 25  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C06162

> <Synonyms>
Sanguinarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sanguinarine

> <Canonical_Smiles>
C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
3847

> <Molecular_Formula>
C20H14NO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
332.092833

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   -0.8793   -0.5862    0.0000 C   0  0
   -0.1621   -0.1724    0.0000 C   0  0  1  0  0  0
   -0.8759   -1.4172    0.0000 C   0  0
   -1.5966   -0.1690    0.0000 C   0  0
    0.5586   -0.5793    0.0000 N   0  3
   -0.1690    0.6552    0.0000 C   0  0
   -1.5966   -1.8379    0.0000 C   0  0
   -0.1517   -1.8276    0.0000 C   0  0
   -2.3172   -0.5862    0.0000 C   0  0
    1.2690   -0.1552    0.0000 C   0  0
    0.5655   -1.4069    0.0000 C   0  0
    1.2690   -0.9931    0.0000 C   0  0
    0.5448    1.0759    0.0000 C   0  0
   -2.3172   -1.4207    0.0000 C   0  0
   -3.1138   -0.3276    0.0000 O   0  0
    1.2621    0.6724    0.0000 C   0  0
    0.5310    1.8966    0.0000 C   0  0
   -3.1138   -1.6828    0.0000 O   0  0
   -3.6069   -1.0069    0.0000 C   0  0
    1.9690    1.0897    0.0000 C   0  0
    1.2414    2.3172    0.0000 C   0  0
    1.9586    1.9138    0.0000 C   0  0
    2.7586    0.8448    0.0000 O   0  0
    2.7414    2.1828    0.0000 O   0  0
    3.2345    1.5207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
  8 11  1  0
  9 14  2  0
 13 16  2  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C06163

> <Synonyms>
(S)-cis-N-methylstylopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-cis-N-methylstylopine

> <Canonical_Smiles>
C[N+]12CCc3cc4OCOc4cc3[C@@H]1Cc5ccc6OCOc6c5C2

> <MMDid>
3848

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.139783

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
   15.6523  -15.2397    0.0000 C   0  0
   14.9386  -15.6505    0.0000 C   0  0
   16.3701  -15.6659    0.0000 C   0  0
   15.6663  -14.4181    0.0000 C   0  0
   14.9232  -16.4735    0.0000 C   0  0
   14.2222  -15.2257    0.0000 C   0  0
   17.0838  -15.2621    0.0000 C   0  0
   16.3631  -16.4945    0.0000 N   0  3
   16.3855  -14.0143    0.0000 C   0  0
   15.6411  -16.8998    0.0000 C   0  0
   13.5015  -15.6435    0.0000 C   0  0
   14.2277  -14.4027    0.0000 O   0  0
   17.0978  -14.4350    0.0000 C   0  0
   17.7877  -15.6813    0.0000 C   0  0
   17.0809  -16.9068    0.0000 C   0  0
   13.5099  -13.9890    0.0000 C   0  0
   17.8101  -14.0368    0.0000 C   0  0
   18.5055  -15.2719    0.0000 C   0  0
   18.5195  -14.4489    0.0000 C   0  0
   19.2809  -15.5412    0.0000 O   0  0
   19.3033  -14.2134    0.0000 O   0  0
   19.7772  -14.8836    0.0000 C   0  0
   14.2072  -16.8948    0.0000 C   0  0
   13.4945  -16.4721    0.0000 C   0  0
   12.8722  -17.0193    0.0000 O   0  0
   13.2004  -17.7801    0.0000 C   0  0
   14.0254  -17.7032    0.0000 O   0  0
   16.3946  -13.1894    0.0000 O   0  0
   15.6847  -12.7691    0.0000 C   0  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  2  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  2  6  1  0
  9 28  1  0
  3  7  1  0
 28 29  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C06165
CPD-7848

> <Synonyms>
Macarpine
macarpine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Macarpine

> <Canonical_Smiles>
COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c5cc6OCOc6cc15

> <MMDid>
3849

> <Molecular_Formula>
C22H18NO6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
392.113963

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   -0.8345   -0.6138    0.0000 C   0  0
   -0.1138   -0.2103    0.0000 C   0  0
   -0.8379   -1.4448    0.0000 C   0  0
   -1.5448   -0.1966    0.0000 C   0  0
   -0.1138    0.6138    0.0000 C   0  0
    0.6034   -0.6207    0.0000 N   0  3
   -1.5552   -1.8552    0.0000 C   0  0
   -0.1207   -1.8621    0.0000 C   0  0
   -2.2655   -0.6034    0.0000 C   0  0
    0.6034    1.0276    0.0000 C   0  0
    0.6000   -1.4483    0.0000 C   0  0
    1.3172   -0.2069    0.0000 C   0  0
   -2.2724   -1.4310    0.0000 C   0  0
   -2.9793   -0.1897    0.0000 O   0  0
    1.3172    0.6172    0.0000 C   0  0
    0.6034    1.8517    0.0000 C   0  0
   -2.9931   -1.8414    0.0000 O   0  0
    2.0276    1.0310    0.0000 C   0  0
    1.3138    2.2621    0.0000 C   0  0
   -3.7103   -1.4241    0.0000 C   0  0
    2.0276    1.8552    0.0000 C   0  0
    2.7345    0.6034    0.0000 O   0  0
    2.7414    2.2552    0.0000 O   0  0
    3.4517    1.8345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 21 23  1  0
 23 24  1  0
  8 11  1  0
  9 13  2  0
 19 21  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C06167
CPD-7709
12-DEHYDRORETICULINIUM

> <Synonyms>
1,2-Dehydroreticuline
 1,2-Dehydroreticulinium
 3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6- methoxy-2-(methyl-14C)-isoquinolinium
1,2-dehydroreticuline
1,2-dehydroreticulinium

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Dehydroreticuline

> <Canonical_Smiles>
COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
3850

> <Molecular_Formula>
C19H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
328.155433

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   -0.1828   -0.4138    0.0000 C   0  0  2  0  0  0
   -0.1862    0.3897    0.0000 C   0  0
    0.5069   -0.8207    0.0000 C   0  0  2  0  0  0
   -0.8862   -0.8103    0.0000 C   0  0  1  0  0  0
    0.5069   -0.0034    0.0000 C   0  0
   -0.8862    0.7897    0.0000 C   0  0
    0.5103    0.7897    0.0000 C   0  0
    1.2069   -0.4207    0.0000 C   0  0  1  0  0  0
    0.5034   -1.6241    0.0000 C   0  0
   -1.6862    0.0448    0.0000 O   0  0
   -0.8897   -1.6138    0.0000 C   0  0
    1.9000   -0.0172    0.0000 C   0  0
   -0.8862    1.6000    0.0000 C   0  0
    1.2103    0.3862    0.0000 C   0  0
    0.5103    1.6000    0.0000 C   0  0
    1.9069   -0.8276    0.0000 N   0  0
   -0.1966   -2.0207    0.0000 C   0  0
   -1.5931   -2.0172    0.0000 O   0  0
   -0.1828    2.0035    0.0000 C   0  0
   -1.5862    2.0035    0.0000 O   0  0
    2.6862   -0.6138    0.0000 C   0  0
   -2.2862    1.6000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
 16 21  1  0
 20 22  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C06171

> <Synonyms>
7,8-Didehydro-4,5-epoxy-3-methoxy-17-methoxy-(5_)-morphinan-6-one
 Codeinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-Didehydro-4,5-epoxy-3-methoxy-17-methoxy-(5_)-morphinan-6-one

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CCN3C

> <MMDid>
3851

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   -0.1862   -0.4103    0.0000 C   0  0  2  0  0  0
   -0.1862    0.3897    0.0000 C   0  0
    0.5069   -0.8138    0.0000 C   0  0
   -0.8793   -0.8034    0.0000 C   0  0
    0.5069    0.0000    0.0000 C   0  0
   -0.8828    0.7897    0.0000 C   0  0
    0.5103    0.7897    0.0000 C   0  0
    1.2034   -0.4172    0.0000 C   0  0  1  0  0  0
    0.5034   -1.6138    0.0000 C   0  0
   -1.6724   -0.0138    0.0000 O   0  0
   -0.8862   -1.6035    0.0000 C   0  0
    1.8931   -0.0138    0.0000 C   0  0
   -0.8828    1.5931    0.0000 C   0  0
    1.2069    0.3862    0.0000 C   0  0
    0.5103    1.5931    0.0000 C   0  0
    1.9000   -0.8207    0.0000 N   0  0
   -0.1966   -2.0103    0.0000 C   0  0
   -1.6035   -2.0069    0.0000 O   0  0
   -0.1828    1.9966    0.0000 C   0  0
   -1.5759    1.9966    0.0000 O   0  0
    2.6724   -0.6103    0.0000 C   0  0
   -2.2759    1.5966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
 16 21  1  0
 20 22  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C06172

> <Synonyms>
Neopinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neopinone

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)CC=C35

> <MMDid>
3852

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   -0.0828   -0.3414    0.0000 C   0  0  2  0  0  0
   -0.0862    0.4586    0.0000 C   0  0
    0.6069   -0.7448    0.0000 C   0  0
   -0.7793   -0.7345    0.0000 C   0  0  1  0  0  0
    0.6103    0.0690    0.0000 C   0  0
   -0.7828    0.8586    0.0000 C   0  0
    0.6103    0.8586    0.0000 C   0  0
    1.3035   -0.3483    0.0000 C   0  0  1  0  0  0
    0.6034   -1.5448    0.0000 C   0  0
   -1.5690    0.0552    0.0000 O   0  0
   -0.7862   -1.5345    0.0000 C   0  0
    1.9931    0.0552    0.0000 C   0  0
   -0.7828    1.6655    0.0000 C   0  0
    1.3069    0.4552    0.0000 C   0  0
    0.6103    1.6655    0.0000 C   0  0
    2.0000   -0.7517    0.0000 N   0  0
   -0.0966   -1.9414    0.0000 C   0  0
   -1.5035   -1.9379    0.0000 O   0  0
   -0.0828    2.0655    0.0000 C   0  0
   -1.4759    2.0655    0.0000 O   0  0
    2.7759   -0.5414    0.0000 C   0  0
   -2.2138   -1.5207    0.0000 C   0  0
   -2.1759    1.6655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  1  0
 13 19  2  0
 13 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
  6 10  1  0
  8 14  1  0
 11 17  2  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C06173

> <Synonyms>
Thebaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thebaine

> <Canonical_Smiles>
COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45

> <MMDid>
3853

> <Molecular_Formula>
C19H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.152144

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   26.2749  -14.7048    0.0000 C   0  0  2  0  0  0
   26.2458  -13.3977    0.0000 C   0  0
   27.3733  -15.3667    0.0000 C   0  0  2  0  0  0
   25.1072  -15.3498    0.0000 C   0  0  1  0  0  0
   27.3733  -14.0373    0.0000 C   0  0
   25.1072  -12.7471    0.0000 C   0  0
   27.3789  -12.7471    0.0000 C   0  0
   28.5120  -14.7160    0.0000 C   0  0  1  0  0  0
   27.3676  -16.6736    0.0000 C   0  0
   23.8057  -13.9588    0.0000 O   0  0
   25.1014  -16.6569    0.0000 C   0  0  2  0  0  0
   29.6861  -14.0831    0.0000 C   0  0
   25.1072  -11.4290    0.0000 C   0  0
   28.5176  -13.4034    0.0000 C   0  0
   27.3789  -11.4290    0.0000 C   0  0
   29.6509  -15.3780    0.0000 N   0  0
   26.2289  -17.3188    0.0000 C   0  0
   23.9572  -17.3131    0.0000 O   0  0
   26.2514  -10.7725    0.0000 C   0  0
   23.9684  -10.7725    0.0000 O   0  0
   22.8297  -11.4290    0.0000 C   0  0
   31.0509  -15.3780    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
 20 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 16 22  1  0
M  END
> <Source_Id>
C06174
HMDB04995
DB00318

> <Synonyms>
Codeine
 (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17- methylmorphinan-6-ol
Codeine
Codeine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Codeine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C

> <MMDid>
3854

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   -0.1759   -0.2586    0.0000 C   0  0  2  0  0  0
   -0.1793    0.5172    0.0000 C   0  0
    0.4897   -0.6517    0.0000 C   0  0
   -0.8517   -0.6414    0.0000 C   0  0  1  0  0  0
    0.4862    0.1345    0.0000 C   0  0
   -0.8552    0.9069    0.0000 C   0  0
    0.4897    0.9069    0.0000 C   0  0
    1.1655   -0.2655    0.0000 C   0  0  1  0  0  0
    0.4862   -1.4276    0.0000 C   0  0
   -1.6310    0.1862    0.0000 O   0  0
   -0.8586   -1.4172    0.0000 C   0  0
    1.8379    0.1276    0.0000 C   0  0
   -0.8552    1.6862    0.0000 C   0  0
    1.1690    0.5138    0.0000 C   0  0
    0.4897    1.6862    0.0000 C   0  0
    1.8448   -0.6586    0.0000 N   0  0
   -0.1897   -1.8103    0.0000 C   0  0
   -1.5345   -1.8069    0.0000 O   0  0
   -0.1759    2.0759    0.0000 C   0  0
   -1.5276    2.0759    0.0000 O   0  0
    2.5966   -0.4517    0.0000 C   0  0
   -2.2138   -1.4207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  1  0
 13 19  2  0
 13 20  1  0
 16 21  1  0
 18 22  1  0
  6 10  1  0
  8 14  1  0
 11 17  2  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C06175

> <Synonyms>
Oripavine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oripavine

> <Canonical_Smiles>
COC1=CC=C2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45

> <MMDid>
3855

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   12.4004   -8.7380    0.0000 C   0  0  2  0  0  0
   11.7049   -8.3289    0.0000 C   0  0  1  0  0  0
   12.4108   -9.3681    0.0000 N   0  0
   13.1105   -8.3400    0.0000 C   0  0
   11.0439   -9.0424    0.0000 C   0  0
   11.7049   -7.5216    0.0000 O   0  0
   11.6559   -9.7490    0.0000 C   0  0
   13.1560   -9.7490    0.0000 C   0  0
   13.7225   -9.0424    0.0000 C   0  0
   13.1105   -7.5250    0.0000 C   0  0
   10.9983   -7.1158    0.0000 C   0  0
   13.8206   -7.1227    0.0000 O   0  0
   10.9983   -6.3009    0.0000 C   0  0
   10.2917   -7.5250    0.0000 O   0  0
   13.8240   -6.3043    0.0000 C   0  0
   11.7049   -5.8917    0.0000 C   0  0
   10.2917   -5.8917    0.0000 C   0  0
   13.1174   -5.8951    0.0000 C   0  0  2  0  0  0
   14.5230   -5.8917    0.0000 O   0  0
   12.4108   -6.3009    0.0000 C   0  0  2  0  0  0
    9.5858   -6.3009    0.0000 C   0  0
   12.7047   -5.1850    0.0000 C   0  0
   13.3272   -5.1051    0.0000 O   0  0
   12.4073   -7.1158    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  1  6
  5  7  1  0
  8  9  1  0
 18 20  1  0
M  END
> <Source_Id>
C06176

> <Synonyms>
Senecionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senecionine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
3856

> <Molecular_Formula>
C18H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.173274

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   -0.1621    0.0345    0.0000 C   0  0  2  0  0  0
   -0.1655   -0.7138    0.0000 N   0  0
    0.5483    0.2621    0.0000 C   0  0
   -0.8759    0.2655    0.0000 C   0  0  1  0  0  0
    0.5414   -0.9483    0.0000 C   0  0
   -0.8759   -0.9483    0.0000 C   0  0
    0.9862   -0.3483    0.0000 C   0  0
    0.9172    0.9138    0.0000 C   0  0
   -1.3172   -0.3414    0.0000 C   0  0
   -1.2586    0.9172    0.0000 O   0  0
    1.6655    0.9138    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  8 11  1  0
  5  7  1  0
  6  9  1  0
M  END
> <Source_Id>
C06177

> <Synonyms>
Retronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Retronecine

> <Canonical_Smiles>
OCC1=CCN2CC[C@@H](O)[C@@H]12

> <MMDid>
3857

> <Molecular_Formula>
C8H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.094629

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   24.2900  -19.4548    0.0000 N   0  3
   25.3733  -18.8300    0.0000 C   0  0
   23.2124  -18.8300    0.0000 C   0  0
   24.2785  -20.6985    0.0000 C   0  0
   25.3733  -17.5805    0.0000 C   0  0
   23.2124  -17.5805    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C06178
CPD-7994
C06178
M_1mpyr_c

> <Synonyms>
1-Methylpyrrolinium
N-methyl-delta1-pyrrolinium cation
1-Methylpyrrolinium
1-Methylpyrrolinium

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-Methylpyrrolinium

> <Canonical_Smiles>
C[N+]1=CCCC1

> <MMDid>
3858

> <Molecular_Formula>
C5H10N

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
84.081873

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.1655   -0.0241    0.0000 C   0  0  2  0  0  0
   -0.8379    0.4621    0.0000 N   0  0
   -0.4276   -0.8103    0.0000 C   0  0
    0.5448    0.3931    0.0000 C   0  0
   -1.5138   -0.0241    0.0000 C   0  0
   -0.8379    1.2931    0.0000 C   0  0
   -1.2552   -0.8103    0.0000 C   0  0
    1.2621   -0.0207    0.0000 C   0  0
    1.9759    0.3931    0.0000 C   0  0
    1.2621   -0.8483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
  5  7  1  0
M  END
> <Source_Id>
C06179

> <Synonyms>
Hygrine
 (+)-Hygrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hygrine

> <Canonical_Smiles>
CN1CCC[C@@H]1CC(=O)C

> <MMDid>
3859

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.3621   -0.2069    0.0000 C   0  0
    0.3586    0.2069    0.0000 C   0  0
   -1.0724    0.2069    0.0000 C   0  0
   -0.3621   -1.0345    0.0000 C   0  0
    0.3586    1.0345    0.0000 C   0  0
    1.0759   -0.2069    0.0000 N   0  0
   -1.7931   -0.2069    0.0000 C   0  0
   -1.0724   -1.4517    0.0000 N   0  0
    1.0759    1.4517    0.0000 C   0  0
    1.7931    0.2034    0.0000 C   0  0
   -1.7931   -1.0345    0.0000 C   0  0
    1.7931    1.0345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 12  1  0
  8 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C06180
HMDB04350

> <Synonyms>
Anabasine
Anabasine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Anabasine

> <Canonical_Smiles>
C1CCC(NC1)c2cccnc2

> <MMDid>
3860

> <Molecular_Formula>
C10H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.115698

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
    0.0000    0.7517    0.0000 C   0  0
   -0.6483    0.3759    0.0000 C   0  0
    0.6483    0.3759    0.0000 C   0  0
   -0.6483   -0.3759    0.0000 C   0  0
    0.6483   -0.3759    0.0000 C   0  0
    0.0000   -0.7517    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
M  END
> <Source_Id>
C06181

> <Synonyms>
Piperideine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperideine

> <Canonical_Smiles>
C1CCN=CC1

> <MMDid>
3861

> <Molecular_Formula>
C5H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.073499

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.6483    0.3241    0.0000 C   0  0
    0.6483    1.0759    0.0000 C   0  0
    0.0000   -0.0483    0.0000 N   0  0
    0.6517   -0.6793    0.0000 C   0  0
    0.0000    1.4517    0.0000 C   0  0
   -0.6483    0.3241    0.0000 C   0  0
    0.0000   -1.0483    0.0000 C   0  0
   -0.6483    1.0759    0.0000 C   0  0
   -0.6483   -0.6759    0.0000 C   0  0
   -0.0034   -1.8000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  6  8  1  0
M  END
> <Source_Id>
C06182

> <Synonyms>
Pelletierine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelletierine

> <Canonical_Smiles>
CC(=O)CC1CCCCN1

> <MMDid>
3862

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -1.2931   -0.2862    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.6552    0.0000 C   0  0
   -1.2931    0.4655    0.0000 C   0  0
   -1.9414   -0.6621    0.0000 N   0  0
    0.0000   -0.2828    0.0000 C   0  0
   -1.9414    0.8379    0.0000 C   0  0
   -2.5931   -0.2862    0.0000 C   0  0
    0.6517   -0.6517    0.0000 C   0  0
   -0.0034    0.4690    0.0000 O   0  0
   -2.5931    0.4655    0.0000 C   0  0
    1.2966   -0.2759    0.0000 C   0  0  2  0  0  0
    1.2931    0.4690    0.0000 C   0  0
    1.9448   -0.6483    0.0000 N   0  0
    1.9414    0.8448    0.0000 C   0  0
    2.5897   -0.2724    0.0000 C   0  0
    2.5862    0.4724    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
 11  8  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  7 10  1  0
 15 16  1  0
M  END
> <Source_Id>
C06183

> <Synonyms>
Anapheline
 L-(+)-Anaferine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anapheline

> <Canonical_Smiles>
O=C(C[C@@H]1CCCCN1)C[C@@H]2CCCCN2

> <MMDid>
3863

> <Molecular_Formula>
C13H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.188863

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.6517    0.2621    0.0000 C   0  0
    0.0000   -0.1138    0.0000 N   0  0
    0.6517    1.0103    0.0000 C   0  0
    0.6517   -0.7414    0.0000 C   0  0
   -0.6483    0.2621    0.0000 C   0  0
   -0.0069    0.6379    0.0000 C   0  0
    0.0000    1.3862    0.0000 C   0  0
    0.0000   -1.1138    0.0000 C   0  0
   -0.6483    1.0103    0.0000 C   0  0
   -0.6483   -0.7379    0.0000 C   0  0
   -0.0034   -1.8621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  7  9  1  0
M  END
> <Source_Id>
C06184

> <Synonyms>
N-Methylpelletierine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylpelletierine

> <Canonical_Smiles>
CN1CCCCC1CC(=O)C

> <MMDid>
3864

> <Molecular_Formula>
C9H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.131014

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
    0.3207   -0.6862    0.0000 N   0  0
    0.3276    0.0621    0.0000 C   0  0
   -0.3241   -1.0655    0.0000 C   0  0
    1.0310   -0.9207    0.0000 C   0  0
    1.0379    0.2862    0.0000 C   0  0  2  0  0  0
   -0.3241    0.4345    0.0000 C   0  0
   -0.9724   -0.6897    0.0000 C   0  0
    1.4759   -0.3207    0.0000 C   0  0
    1.2276    1.0138    0.0000 O   0  0
   -0.9724    0.0621    0.0000 C   0  0
   -1.6207   -1.0586    0.0000 N   0  0
    1.8724    1.3931    0.0000 C   0  0
   -2.2724   -0.6862    0.0000 C   0  0
    2.5207    1.0207    0.0000 C   0  0
    1.8690    2.1448    0.0000 O   0  0
   -2.9207   -1.0552    0.0000 C   0  0
   -2.2759    0.0655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
  5  8  1  0
  7 10  1  0
M  END
> <Source_Id>
C06185

> <Synonyms>
Slaframine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Slaframine

> <Canonical_Smiles>
CC(=O)NC1CCC2[C@H](CCN2C1)OC(=O)C

> <MMDid>
3865

> <Molecular_Formula>
C12H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.147393

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   -0.3000    0.5207    0.0000 C   0  0  2  0  0  0
   -1.0138    0.9379    0.0000 O   0  0
   -0.3000   -0.3103    0.0000 C   0  0  1  0  0  0
    0.4172    0.9345    0.0000 O   0  0
   -1.7345    0.5207    0.0000 C   0  0  1  0  0  0
   -1.0138   -0.7207    0.0000 C   0  0  2  0  0  0
    0.4172   -0.7207    0.0000 O   0  0
    1.1310    0.5241    0.0000 C   0  0
   -1.7345   -0.3103    0.0000 C   0  0  2  0  0  0
   -2.4552    0.9379    0.0000 C   0  0
   -1.0138   -1.5517    0.0000 O   0  0
    1.1310   -0.3000    0.0000 C   0  0
    1.8483    0.9379    0.0000 C   0  0
   -2.4552   -0.7241    0.0000 O   0  0
   -3.1724    0.5207    0.0000 O   0  0
    1.8483   -0.7103    0.0000 C   0  0
    2.5621    0.5241    0.0000 C   0  0
    2.5621   -0.3000    0.0000 C   0  0
    3.2759   -0.7103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
 18 19  1  0
  6  9  1  0
 17 18  1  0
M  END
> <Source_Id>
C06186

> <Synonyms>
Arbutin
 Ursin
 Uvasol
 Hydroquinone-O-beta-D-glucopyranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arbutin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3866

> <Molecular_Formula>
C12H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.089605

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -2.9655    0.3483    0.0000 P   0  0
   -2.2138    0.3448    0.0000 O   0  0
   -2.9690    1.0966    0.0000 O   0  0
   -3.7138    0.3483    0.0000 O   0  0
   -2.9690   -0.4034    0.0000 O   0  0
   -1.5690    0.7345    0.0000 C   0  0
   -0.9103    0.3759    0.0000 C   0  0  2  0  0  0
   -0.8966   -0.3724    0.0000 C   0  0  2  0  0  0
   -0.2655    0.7655    0.0000 O   0  0
   -0.2379   -0.7345    0.0000 C   0  0  1  0  0  0
   -1.5379   -0.7586    0.0000 O   0  0
    0.3897    0.4000    0.0000 C   0  0  2  0  0  0
    0.4034   -0.3483    0.0000 C   0  0  2  0  0  0
   -0.2310   -1.4828    0.0000 O   0  0
    1.0241    0.7828    0.0000 O   0  0
    1.0552   -0.7207    0.0000 O   0  0
    1.6759    0.4172    0.0000 C   0  0
    1.6862   -0.3310    0.0000 C   0  0
    2.3207    0.8000    0.0000 C   0  0
    2.3379   -0.6966    0.0000 C   0  0
    2.9724    0.4345    0.0000 C   0  0
    2.9828   -0.3138    0.0000 C   0  0
    3.6345   -0.6828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  1
 13 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
 12 13  1  0
 21 22  1  0
M  END
> <Source_Id>
C06187

> <Synonyms>
Arbutin 6-phosphate
 Arbutin-6P

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arbutin 6-phosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O

> <MMDid>
3867

> <Molecular_Formula>
C12H17O10P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.055937

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    0.3241    0.2172    0.0000 C   0  0  1  0  0  0
   -0.3241    0.5897    0.0000 O   0  0
    0.9690    0.5966    0.0000 O   0  0
    0.3241   -0.5345    0.0000 C   0  0  1  0  0  0
   -0.9724    0.2172    0.0000 C   0  0  1  0  0  0
    1.6138    0.2207    0.0000 C   0  0
   -0.3241   -0.9103    0.0000 C   0  0  2  0  0  0
    0.9690   -0.9103    0.0000 O   0  0
   -0.9724   -0.5345    0.0000 C   0  0  2  0  0  0
   -1.6241    0.5897    0.0000 C   0  0
    2.2621    0.5931    0.0000 C   0  0
    1.6103   -0.5276    0.0000 C   0  0
   -0.3310   -1.6586    0.0000 O   0  0
   -1.6241   -0.9034    0.0000 O   0  0
   -2.2724    0.2207    0.0000 O   0  0
    2.9069    0.2172    0.0000 C   0  0
    2.2552    1.3448    0.0000 C   0  0
    2.2586   -0.9000    0.0000 C   0  0
   -3.0241    0.2207    0.0000 P   0  0
    2.9069   -0.5310    0.0000 C   0  0
    2.9000    1.7241    0.0000 O   0  0
   -3.0276    0.9690    0.0000 O   0  0
   -3.7724    0.2207    0.0000 O   0  0
   -3.0276   -0.5310    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 19 24  2  0
  7  9  1  0
 18 20  2  0
M  END
> <Source_Id>
C06188

> <Synonyms>
Salicin 6-phosphate
 Salicin-6P

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salicin 6-phosphate

> <Canonical_Smiles>
OCc1ccccc1O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
3868

> <Molecular_Formula>
C13H19O10P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.071587

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.2034    0.7241    0.0000 C   0  0
    0.5931    0.0379    0.0000 O   0  0
   -0.5931    0.7276    0.0000 C   0  0
    0.6103    1.4414    0.0000 C   0  0
    0.5897   -0.7621    0.0000 P   0  0
   -0.9897    0.0414    0.0000 O   0  0
    1.4345    1.4414    0.0000 O   0  0
    0.1931    2.1586    0.0000 O   0  0
   -0.2241   -1.3069    0.0000 O   0  0
    1.3586   -0.5483    0.0000 O   0  0
    1.1517   -1.3241    0.0000 O   0  0
   -0.9931   -0.7586    0.0000 P   0  0
   -1.7690   -0.5448    0.0000 O   0  0
   -1.5621   -1.3207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  2  0
  9 12  1  0
M  END
> <Source_Id>
C06189

> <Synonyms>
Cyclic 2,3-bisphospho-D-glycerate
 Cyclic 2,3-diphospho-D-glycerate
 Cyclic glycerate-2,3P2
 cDPG

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclic 2,3-bisphospho-D-glycerate

> <Canonical_Smiles>
OC(=O)C1COP(=O)(O)OP(=O)(O)O1

> <MMDid>
3869

> <Molecular_Formula>
C3H6O9P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.948709

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    3.6828    1.1276    0.0000 N   0  0
    2.9724    1.3621    0.0000 C   0  0
    3.2345   -0.2138    0.0000 C   0  0  2  0  0  0
    4.1241    1.7310    0.0000 C   0  0
    2.9759    2.1103    0.0000 C   0  0
    2.3276    0.9862    0.0000 N   0  0
    2.6690    0.2103    0.0000 O   0  0
    3.0069   -0.8793    0.0000 C   0  0  1  0  0  0
    3.6897    2.3379    0.0000 N   0  0
    2.3276    2.4862    0.0000 C   0  0
    1.6793    1.3621    0.0000 C   0  0
    2.0966   -0.1966    0.0000 C   0  0  1  0  0  0
    2.3034   -0.8690    0.0000 C   0  0  1  0  0  0
    3.3517   -1.4862    0.0000 O   0  0
    1.6793    2.1103    0.0000 N   0  0
    2.3207    3.2345    0.0000 N   0  0
    1.4517    0.1828    0.0000 C   0  0
    1.9483   -1.4724    0.0000 O   0  0
    0.8069   -0.1966    0.0000 O   0  0
    0.0586   -0.1966    0.0000 P   0  0
   -0.6931   -0.1966    0.0000 O   0  0
    0.0517    0.5517    0.0000 O   0  0
    0.0517   -0.9483    0.0000 O   0  0
   -1.4414   -0.1966    0.0000 P   0  0
   -2.1931   -0.1966    0.0000 O   0  0
   -1.4483    0.5517    0.0000 O   0  0
   -1.4483   -0.9483    0.0000 O   0  0
   -2.8345   -0.5759    0.0000 C   0  0  1  0  0  0
   -3.4862   -0.2034    0.0000 O   0  0
   -2.8345   -1.3276    0.0000 C   0  0  2  0  0  0
   -4.1345   -0.5759    0.0000 C   0  0  1  0  0  0
   -3.4862   -1.7035    0.0000 C   0  0  2  0  0  0
   -2.1931   -1.7035    0.0000 O   0  0
   -4.1345   -1.3276    0.0000 C   0  0  2  0  0  0
   -4.7828   -0.2034    0.0000 C   0  0
   -3.4931   -2.4517    0.0000 O   0  0
   -4.7828   -1.6965    0.0000 O   0  0
   -5.4345   -0.5724    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 25  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  1  1
 32 36  1  1
 34 37  1  6
 35 38  1  0
  5  9  1  0
 11 15  2  0
 12 13  1  0
 32 34  1  0
M  END
> <Source_Id>
C06192
HMDB06369

> <Synonyms>
ADP-mannose
 APD-D-mannose
ADP-Mannose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
ADP-mannose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
3870

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    1.3207    0.8793    0.0000 N   0  0
    0.8448   -0.3828    0.0000 C   0  0  1  0  0  0
    0.6621    1.1069    0.0000 C   0  0
    1.7759    1.5379    0.0000 C   0  0
    0.6138   -1.0966    0.0000 C   0  0  1  0  0  0
    0.2379    0.0586    0.0000 O   0  0
    0.6655    1.9345    0.0000 C   0  0
    0.0103    0.7241    0.0000 N   0  0
    1.3138    2.1690    0.0000 N   0  0
   -0.1379   -1.0966    0.0000 C   0  0  1  0  0  0
    0.9793   -1.7414    0.0000 O   0  0
   -0.3690   -0.3828    0.0000 C   0  0  1  0  0  0
    0.0276    2.3103    0.0000 C   0  0
   -0.6690    1.1103    0.0000 C   0  0
   -0.5207   -1.7414    0.0000 O   0  0
   -1.0207   -0.0034    0.0000 C   0  0
   -0.6724    1.9138    0.0000 N   0  0
    0.0276    3.0552    0.0000 O   0  0
   -1.3069    0.7345    0.0000 N   0  0
   -0.5241   -2.4931    0.0000 P   0  0
   -1.6724   -0.3759    0.0000 O   0  0
   -1.2759   -2.4862    0.0000 O   0  0
    0.2241   -2.4931    0.0000 O   0  0
   -0.5310   -3.2414    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C06193

> <Synonyms>
Guanosine 3'-phosphate
 3'-GMP
 3'-Guanylic acid
 Guo-3'-P
 Gp

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanosine 3'-phosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)C(=O)N1

> <MMDid>
3871

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   -0.4828    0.5897    0.0000 C   0  0  2  0  0  0
   -0.7345   -0.1552    0.0000 C   0  0  1  0  0  0
    0.2759    0.8345    0.0000 N   0  0
   -1.1552    1.0897    0.0000 O   0  0
   -1.5517   -0.1483    0.0000 C   0  0  1  0  0  0
   -0.4862   -0.9310    0.0000 O   0  0
    0.9069    0.4000    0.0000 C   0  0
    0.5586    1.6586    0.0000 C   0  0
   -1.8035    0.6241    0.0000 C   0  0  1  0  0  0
   -1.8069   -0.9241    0.0000 O   0  0
   -1.1483   -1.4069    0.0000 P   0  0
    1.6345    0.9345    0.0000 C   0  0
    0.9862   -0.4379    0.0000 N   0  0
    1.4138    1.6517    0.0000 N   0  0
   -2.5897    0.8793    0.0000 C   0  0
   -0.5690   -1.9897    0.0000 O   0  0
   -1.7414   -1.9897    0.0000 O   0  0
    2.3724    0.6069    0.0000 C   0  0
    1.7655   -0.7862    0.0000 C   0  0
   -3.2034    0.3276    0.0000 O   0  0
    2.4690   -0.2690    0.0000 N   0  0
    3.0241    1.0931    0.0000 O   0  0
    1.8621   -1.6552    0.0000 N   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  1
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 15 20  1  0
 18 21  1  0
 18 22  2  0
 19 23  1  0
  5  9  1  0
 10 11  1  0
 12 14  1  0
 19 21  1  0
M  END
> <Source_Id>
C06194

> <Synonyms>
2',3'-Cyclic GMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3'-Cyclic GMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@@H]34)C(=O)N1

> <MMDid>
3872

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.047437

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   -0.3207   -0.2517    0.0000 C   0  0
   -0.3207    0.5000    0.0000 C   0  0
    0.3931   -0.4828    0.0000 N   0  0
   -0.9724   -0.6207    0.0000 O   0  0
    0.3931    0.7310    0.0000 N   0  0
    0.8345    0.1241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
M  END
> <Source_Id>
C06195
HMDB04363

> <Synonyms>
Imidazolone
 4-Imidazolone
 Imidazol-4-one
Imidazolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Imidazolone

> <Canonical_Smiles>
O=C1CN=CN1

> <MMDid>
3873

> <Molecular_Formula>
C3H4N2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.032363

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   40.2207  -23.7771    0.0000 N   0  0
   38.9149  -23.3627    0.0000 C   0  0
   39.4172  -25.8173    0.0000 C   0  0  2  0  0  0
   41.0179  -22.6723    0.0000 C   0  0
   38.9149  -21.9943    0.0000 C   0  0
   37.7347  -24.0407    0.0000 N   0  0
   38.3123  -25.0137    0.0000 O   0  0
   38.9903  -27.1167    0.0000 C   0  0
   40.2143  -21.5736    0.0000 N   0  0
   37.7347  -21.3100    0.0000 C   0  0
   36.5484  -23.3564    0.0000 C   0  0
   37.2075  -25.8173    0.0000 C   0  0  1  0  0  0
   37.6280  -27.1167    0.0000 C   0  0  1  0  0  0
   36.5484  -21.9943    0.0000 N   0  0
   37.7159  -19.9478    0.0000 O   0  0
   36.0212  -25.1268    0.0000 C   0  0
   37.2639  -28.4287    0.0000 O   0  0
   34.8346  -25.8047    0.0000 O   0  0
   33.4726  -25.8047    0.0000 P   0  0
   33.4662  -24.4361    0.0000 O   0  0
   32.1039  -25.8047    0.0000 O   0  0
   33.4662  -27.1670    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  1
 13 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  5  9  1  0
 11 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C06196

> <Synonyms>
2'-Deoxyinosine 5'-phosphate
 dIMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Deoxyinosine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
3874

> <Molecular_Formula>
C10H13N4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.052188

$$$$

  SciTegic01210910582D

 49 54  0  0  1  0            999 V2000
   -4.2000    0.3379    0.0000 N   0  0
   -4.6414    0.0310    0.0000 C   0  0
   -3.6621    0.1621    0.0000 C   0  0  2  0  0  0
   -4.4000    0.9172    0.0000 C   0  0
   -5.1552    0.4069    0.0000 C   0  0
   -4.6966   -0.5621    0.0000 N   0  0
   -3.1897    0.5172    0.0000 O   0  0
   -3.4828   -0.3586    0.0000 C   0  0  1  0  0  0
   -5.0000    0.9138    0.0000 N   0  0
   -5.6793    0.1759    0.0000 C   0  0
   -5.2483   -0.8069    0.0000 C   0  0
   -2.7276    0.1897    0.0000 C   0  0  1  0  0  0
   -2.9069   -0.3586    0.0000 C   0  0  1  0  0  0
   -3.8207   -0.8310    0.0000 O   0  0
   -5.7448   -0.4414    0.0000 N   0  0
   -6.1345    0.5207    0.0000 N   0  0
   -2.1793    0.3655    0.0000 C   0  0
   -2.7207   -0.9069    0.0000 O   0  0
   -1.7448   -0.0241    0.0000 O   0  0
   -1.1621   -0.0276    0.0000 P   0  0
   -0.5828   -0.0310    0.0000 O   0  0
   -1.1655   -0.6103    0.0000 O   0  0
   -1.1655    0.5552    0.0000 O   0  0
    0.0000   -0.0310    0.0000 P   0  0
    0.5828   -0.0345    0.0000 O   0  0
   -0.0034   -0.6138    0.0000 O   0  0
   -0.0034    0.5517    0.0000 O   0  0
    1.1655   -0.0345    0.0000 P   0  0
    1.7483   -0.0345    0.0000 O   0  0
    1.1621   -0.6138    0.0000 O   0  0
    1.1621    0.5483    0.0000 O   0  0
    2.1793    0.3586    0.0000 C   0  0
    2.7276    0.1793    0.0000 C   0  0  1  0  0  0
    3.1897    0.5103    0.0000 O   0  0
    2.9069   -0.3655    0.0000 C   0  0  2  0  0  0
    3.6655    0.1552    0.0000 C   0  0  2  0  0  0
    3.4828   -0.3655    0.0000 C   0  0  2  0  0  0
    2.7207   -0.9172    0.0000 O   0  0
    4.2000    0.3276    0.0000 N   0  0
    3.8207   -0.8414    0.0000 O   0  0
    4.6414    0.0207    0.0000 C   0  0
    4.4000    0.9103    0.0000 C   0  0
    5.1552    0.3966    0.0000 C   0  0
    4.6966   -0.5690    0.0000 N   0  0
    5.0034    0.9069    0.0000 N   0  0
    5.6759    0.1690    0.0000 C   0  0
    5.2483   -0.8172    0.0000 C   0  0
    5.7448   -0.4483    0.0000 N   0  0
    6.1414    0.5103    0.0000 N   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 12 17  1  6
 13 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  1
 37 40  1  6
 39 41  1  0
 39 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 43 46  1  0
 44 47  2  0
 46 48  2  0
 46 49  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 36 37  1  0
 43 45  1  0
 47 48  1  0
M  END
> <Source_Id>
C06197

> <Synonyms>
P1,P3-Bis(5'-adenosyl) triphosphate
 ApppA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
P1,P3-Bis(5'-adenosyl) triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
3875

> <Molecular_Formula>
C20H27N10O16P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.081941

$$$$

  SciTegic01210910582D

 49 52  0  0  1  0            999 V2000
   -4.0207    0.1103    0.0000 C   0  0  2  0  0  0
   -4.5483    0.2828    0.0000 N   0  0
   -3.5862    0.4276    0.0000 O   0  0
   -3.8552   -0.4345    0.0000 C   0  0  1  0  0  0
   -4.9655   -0.0862    0.0000 C   0  0
   -4.6655    0.8276    0.0000 C   0  0
   -3.1345    0.0966    0.0000 C   0  0  1  0  0  0
   -3.3000   -0.4345    0.0000 C   0  0  1  0  0  0
   -4.1828   -0.8793    0.0000 O   0  0
   -5.4966    0.0897    0.0000 N   0  0
   -4.8552   -0.6276    0.0000 O   0  0
   -5.1897    1.0035    0.0000 C   0  0
   -2.6069    0.2690    0.0000 C   0  0
   -2.9724   -0.8793    0.0000 O   0  0
   -5.6103    0.6345    0.0000 C   0  0
   -2.2138   -0.1172    0.0000 O   0  0
   -6.1379    0.8034    0.0000 O   0  0
   -1.6586   -0.1207    0.0000 P   0  0
   -1.1069   -0.1241    0.0000 O   0  0
   -1.6621   -0.6759    0.0000 O   0  0
   -1.6621    0.4310    0.0000 O   0  0
   -0.5517   -0.1276    0.0000 P   0  0
    0.0000   -0.1310    0.0000 O   0  0
   -0.5552   -0.6793    0.0000 O   0  0
   -0.5552    0.4276    0.0000 O   0  0
    0.5552   -0.1310    0.0000 P   0  0
    1.1069   -0.1345    0.0000 O   0  0
    0.5517   -0.6828    0.0000 O   0  0
    0.5517    0.4241    0.0000 O   0  0
    1.6621   -0.1345    0.0000 P   0  0
    2.2138   -0.1345    0.0000 O   0  0
    1.6586   -0.6862    0.0000 O   0  0
    1.6586    0.4207    0.0000 O   0  0
    2.6069    0.2517    0.0000 C   0  0
    3.1345    0.0828    0.0000 C   0  0  1  0  0  0
    3.5862    0.4138    0.0000 O   0  0
    3.3000   -0.4483    0.0000 C   0  0  2  0  0  0
    4.0207    0.0966    0.0000 C   0  0  2  0  0  0
    3.8552   -0.4483    0.0000 C   0  0  2  0  0  0
    2.9724   -0.8931    0.0000 O   0  0
    4.5517    0.2690    0.0000 N   0  0
    4.1828   -0.8931    0.0000 O   0  0
    4.9690   -0.1000    0.0000 C   0  0
    4.6655    0.8138    0.0000 C   0  0
    5.4966    0.0759    0.0000 N   0  0
    4.8586   -0.6414    0.0000 O   0  0
    5.1897    0.9897    0.0000 C   0  0
    5.6103    0.6207    0.0000 C   0  0
    6.1379    0.7897    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  6
  8 14  1  1
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  2  0
 31 34  1  0
 35 34  1  1
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  1
 39 42  1  6
 41 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  2  0
 44 47  2  0
 45 48  1  0
 48 49  2  0
  7  8  1  0
 12 15  1  0
 38 39  1  0
 47 48  1  0
M  END
> <Source_Id>
C06198
HMDB06796

> <Synonyms>
P1,P4-Bis(5'-uridyl) tetraphosphate
 UppppU
P1,P4-Bis(5'-uridyl) tetraphosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-uridyl) tetraphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O

> <MMDid>
3876

> <Molecular_Formula>
C18H26N4O23P4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.993839

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.1207   -0.2069    0.0000 C   0  0
   -0.5000    0.4345    0.0000 C   0  0
   -0.4966   -0.8517    0.0000 C   0  0
    0.6241   -0.2103    0.0000 C   0  0
   -1.2517    0.4345    0.0000 C   0  0
   -1.2448   -0.8655    0.0000 C   0  0
    1.0000    0.4310    0.0000 C   0  0
   -1.6241   -0.2172    0.0000 C   0  0
    1.7483    0.4241    0.0000 N   0  0
   -2.3759   -0.2138    0.0000 O   0  0
    2.1138   -0.2241    0.0000 C   0  0
    2.1276    1.0690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  6  8  2  0
M  END
> <Source_Id>
C06199
HMDB04366

> <Synonyms>
Hordenine
 4-[2-(Dimethylamino)ethyl]phenol
Hordenine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hordenine

> <Canonical_Smiles>
CN(C)CCc1ccc(O)cc1

> <MMDid>
3877

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.5483   -0.2034    0.0000 C   0  0
   -0.0966    0.1724    0.0000 C   0  0
    1.1931    0.1724    0.0000 C   0  0
   -0.7448   -0.2034    0.0000 C   0  0
   -0.1034    0.9241    0.0000 O   0  0
    1.8414   -0.2034    0.0000 C   0  0
    1.1897    0.9241    0.0000 O   0  0
   -1.3897    0.1724    0.0000 C   0  0
    2.4862    0.1759    0.0000 O   0  0
    1.8345   -0.9517    0.0000 O   0  0
   -2.0345   -0.2034    0.0000 C   0  0
   -2.6862    0.1724    0.0000 O   0  0
   -2.0379   -0.9517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C06201
LMFA01170062

> <Synonyms>
2,4-Dihydroxyhept-2-enedioate
 2,4-Dihydroxyhept-2-1,7-dioate
 2,4-Dihydroxyhept-2-enedioic acid
LMFA01170062

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,4-Dihydroxyhept-2-enedioate

> <Canonical_Smiles>
OC(CCC(=O)O)\C=C(/O)\C(=O)O

> <MMDid>
3878

> <Molecular_Formula>
C7H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.04774

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.2138    0.2897    0.0000 C   0  0
    0.4345   -0.0828    0.0000 C   0  0
   -0.8621   -0.0828    0.0000 C   0  0
   -0.2207    1.0414    0.0000 C   0  0
    0.4345   -0.8345    0.0000 C   0  0
    1.0793    0.2966    0.0000 O   0  0
   -0.8621   -0.8345    0.0000 C   0  0
    0.4241    1.4207    0.0000 O   0  0
   -0.2138   -1.2103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  7  9  1  0
M  END
> <Source_Id>
C06202
SALICYLALDEHYDE

> <Synonyms>
Salicylaldehyde
 o-Hydroxybenzaldehyde
salicylaldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Salicylaldehyde

> <Canonical_Smiles>
Oc1ccccc1C=O

> <MMDid>
3879

> <Molecular_Formula>
C7H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.03678

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.4207   -0.4828    0.0000 C   0  0
    0.1000   -0.7862    0.0000 C   0  0
   -0.4138    0.1172    0.0000 C   0  0
   -0.9483   -0.7793    0.0000 C   0  0
    0.0966   -1.3931    0.0000 C   0  0
    0.6310   -0.5000    0.0000 O   0  0
    0.1172    0.4103    0.0000 C   0  0
   -0.9517   -1.3862    0.0000 C   0  0
   -0.4310   -1.6931    0.0000 C   0  0
    0.1241    1.0103    0.0000 C   0  0
    0.6517    1.2966    0.0000 C   0  0
   -0.3931    1.3103    0.0000 O   0  0
    0.6621    1.9000    0.0000 O   0  0
    1.1724    0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  2  0
  8  9  2  0
M  END
> <Source_Id>
C06203

> <Synonyms>
trans-O-Hydroxybenzylidenepyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-O-Hydroxybenzylidenepyruvate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C\c1ccccc1O

> <MMDid>
3880

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.4138    0.3862    0.0000 C   0  0
    0.4138   -0.2138    0.0000 O   0  0
   -0.1069    0.6862    0.0000 C   0  0
    0.7138    0.8966    0.0000 C   0  0
    1.0379    0.2517    0.0000 O   0  0
   -0.1034   -0.5138    0.0000 C   0  0
   -0.6276    0.3828    0.0000 C   0  0
    0.5862    1.4276    0.0000 O   0  0
    1.3207    1.0724    0.0000 O   0  0
   -0.6241   -0.2172    0.0000 C   0  0
   -0.1069   -1.1138    0.0000 C   0  0
   -1.1448   -0.5138    0.0000 C   0  0
   -0.6241   -1.4138    0.0000 C   0  0
   -1.1448   -1.1138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
  7 10  1  0
 13 14  2  0
M  END
> <Source_Id>
C06204
CPDN-384

> <Synonyms>
2-Hydroxychromene-2-carboxylate
2-hydroxychromene-2-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxychromene-2-carboxylate

> <Canonical_Smiles>
OC(=O)C1(O)Oc2ccccc2C=C1

> <MMDid>
3881

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.2414    0.2103    0.0000 C   0  0
   -0.2448   -0.6172    0.0000 C   0  0
    0.4793    0.6207    0.0000 C   0  0
   -0.9552    0.6241    0.0000 C   0  0
    0.4724   -1.0379    0.0000 C   0  0
   -0.9552   -1.0345    0.0000 C   0  0
    1.1966    0.2034    0.0000 C   0  0
    0.4828    1.4483    0.0000 O   0  0
   -1.6724    0.2103    0.0000 C   0  0
    1.1931   -0.6241    0.0000 C   0  0
   -1.6724   -0.6172    0.0000 C   0  0
    1.9172    0.6138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C06205
CIS-12-DIHYDRONAPHTHALENE-12-DIOL
C06205

> <Synonyms>
1,2-Dihydronaphthalene-1,2-diol
cis naphthalene dihydrodiol
1,2-Dihydronaphthalene-1,2-diol

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,2-Dihydronaphthalene-1,2-diol

> <Canonical_Smiles>
OC1C=Cc2ccccc2C1O

> <MMDid>
3882

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.4828   -0.2310    0.0000 C   0  0
   -0.4897    0.5172    0.0000 C   0  0
   -1.1310   -0.6069    0.0000 C   0  0
    0.1690   -0.6069    0.0000 C   0  0
    0.1552    0.8966    0.0000 O   0  0
   -1.1414    0.8931    0.0000 O   0  0
   -1.1310   -1.3586    0.0000 C   0  0
    0.1690   -1.3586    0.0000 C   0  0
    0.9069    0.8966    0.0000 P   0  0
   -0.4828   -1.7310    0.0000 C   0  0
    1.6552    0.8966    0.0000 O   0  0
    0.9034    1.6483    0.0000 O   0  0
    0.9034    0.1483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  1  0
  9 13  2  0
  8 10  2  0
M  END
> <Source_Id>
C06206

> <Synonyms>
Benzoyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzoyl phosphate

> <Canonical_Smiles>
OP(=O)(O)OC(=O)c1ccccc1

> <MMDid>
3883

> <Molecular_Formula>
C7H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.003112

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2103    0.0000    0.0000 C   0  0
   -0.8621   -0.3759    0.0000 C   0  0
    0.4379   -0.3759    0.0000 C   0  0
   -0.2207    0.7483    0.0000 C   0  0
   -0.8621   -1.1276    0.0000 C   0  0
   -1.5103    0.0000    0.0000 O   0  0
    0.4379   -1.1276    0.0000 C   0  0
    1.0793    0.0034    0.0000 O   0  0
    0.4276    1.1276    0.0000 C   0  0
   -0.2103   -1.5000    0.0000 C   0  0
    1.0724    0.7517    0.0000 O   0  0
    0.4207    1.8793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  2  0
  7 10  2  0
M  END
> <Source_Id>
C06207

> <Synonyms>
2,6-Dihydroxyphenylacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1c(O)cccc1O

> <MMDid>
3884

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.3310   -1.1138    0.0000 C   0  0
    0.3828   -0.6966    0.0000 C   0  0
   -1.0517   -0.6966    0.0000 C   0  0
    0.3828    0.1310    0.0000 C   0  0
    1.1000   -1.1138    0.0000 O   0  0
   -1.0517    0.1310    0.0000 C   0  0
    1.1793   -0.0759    0.0000 O   0  0
    1.1000    0.5483    0.0000 O   0  0
   -0.3310    0.5483    0.0000 C   0  0
   -0.3310    1.3759    0.0000 C   0  0
   -1.0552    0.9655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C06210

> <Synonyms>
2-Hydroxy-6-keto-2,4-heptadienoate
 2-Hydroxy-6-oxo-hept-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-keto-2,4-heptadienoate

> <Canonical_Smiles>
CC(=O)\C=C/C=C(/O)\C(=O)O

> <MMDid>
3885

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.3966    0.3345    0.0000 C   0  0
   -0.3931   -0.3862    0.0000 C   0  0
    0.8448    0.3310    0.0000 C   0  0
   -1.0207    0.6931    0.0000 C   0  0
    0.2276   -0.7448    0.0000 N   0  0
   -1.0207   -0.7448    0.0000 C   0  0
    0.8448   -0.3862    0.0000 C   0  0
    1.4621    0.6966    0.0000 C   0  0
   -1.6414    0.3345    0.0000 C   0  0
    0.2172   -1.4586    0.0000 C   0  0
   -1.6414   -0.3862    0.0000 C   0  0
    2.0793    0.3345    0.0000 C   0  0
   -2.2655    0.6931    0.0000 O   0  0
    2.6966    0.7000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
  5  7  1  0
  9 11  2  0
M  END
> <Source_Id>
C06212

> <Synonyms>
N-Methylserotonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylserotonin

> <Canonical_Smiles>
Cn1cc(CCN)c2cc(O)ccc12

> <MMDid>
3886

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.5690    0.3862    0.0000 C   0  0
   -0.5690   -0.3345    0.0000 C   0  0
    0.6724    0.3828    0.0000 C   0  0
   -1.1931    0.7448    0.0000 C   0  0
    0.0517   -0.6931    0.0000 N   0  0
   -1.1931   -0.6931    0.0000 C   0  0
    0.6724   -0.3310    0.0000 C   0  0
    1.2897    0.7483    0.0000 C   0  0
   -1.8138    0.3862    0.0000 C   0  0
    0.0448   -1.4034    0.0000 C   0  0
   -1.8138   -0.3345    0.0000 C   0  0
    1.9069    0.3862    0.0000 C   0  0
    2.5241    0.7517    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
 12 13  1  0
  5  7  1  0
  9 11  2  0
M  END
> <Source_Id>
C06213
HMDB04370

> <Synonyms>
N-Methyltryptamine
 N-Methylindoleethylamine
 1-Methyl-2-(3-indolyl)ethylamine
N-Methyltryptamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Methyltryptamine

> <Canonical_Smiles>
Cn1cc(CCN)c2ccccc12

> <MMDid>
3887

> <Molecular_Formula>
C11H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.115698

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    0.5931    0.1655    0.0000 C   0  0  2  0  0  0
   -0.0517    0.6310    0.0000 O   0  0
    0.3448   -0.5897    0.0000 C   0  0  2  0  0  0
    1.3828    0.1690    0.0000 O   0  0
    1.1448    0.7241    0.0000 C   0  0
   -0.6931    0.1655    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.5897    0.0000 C   0  0  1  0  0  0
    0.8138   -1.2310    0.0000 O   0  0
    2.4655    0.6345    0.0000 C   0  0
    1.1828    1.7276    0.0000 O   0  0
   -1.5448    0.5759    0.0000 C   0  0
   -0.9103   -1.2310    0.0000 O   0  0
    3.3931    0.0310    0.0000 C   0  0  1  0  0  0
   -2.6345    0.0586    0.0000 O   0  0
    4.0379    0.4966    0.0000 O   0  0
    3.6379   -0.7241    0.0000 C   0  0  2  0  0  0
   -3.4241    0.0552    0.0000 C   0  0  2  0  0  0
    4.6759    0.0310    0.0000 C   0  0  1  0  0  0
    4.4345   -0.7241    0.0000 C   0  0  1  0  0  0
    3.1724   -1.3655    0.0000 O   0  0
   -4.0655    0.5241    0.0000 O   0  0
   -3.6724   -0.6966    0.0000 C   0  0  2  0  0  0
   -2.8724    0.6138    0.0000 C   0  0
    5.2276    0.5897    0.0000 C   0  0
    5.4690    0.0345    0.0000 O   0  0
    4.8966   -1.3655    0.0000 O   0  0
   -4.7103    0.0552    0.0000 C   0  0  1  0  0  0
   -4.4621   -0.6966    0.0000 C   0  0  1  0  0  0
   -3.1103   -1.3448    0.0000 O   0  0
   -2.8345    1.6172    0.0000 O   0  0
    5.2690    1.5966    0.0000 O   0  0
   -5.4621    0.3000    0.0000 C   0  0
   -4.9310   -1.3414    0.0000 O   0  0
   -6.1586   -0.0897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  1
  7 12  1  6
 13  9  1  1
 11 14  1  0
 13 15  1  0
 13 16  1  0
 17 14  1  1
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  6
 18 25  1  1
 19 26  1  1
 21 27  1  0
 22 28  1  0
 22 29  1  1
 23 30  1  0
 24 31  1  0
 27 32  1  1
 28 33  1  6
 32 34  1  0
  6  7  1  0
 18 19  1  0
 27 28  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   3   4   5   6   7   8  10  11  12
M  SBL   1  2   8  13
M  SDI   1  4   -2.0690   -0.1621   -2.0690    0.6379
M  SDI   1  4    1.9621    0.7690    1.9621   -0.0207
M  END
> <Source_Id>
C06215

> <Synonyms>
(2,6-beta-D-Fructosyl)n
 Levan n
 2,6-beta-D-Fructan
 (2,6-beta-D-Fructosyl)n+1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2,6-beta-D-Fructosyl)n

> <Canonical_Smiles>
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
3888

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 78 84  0  0  1  0            999 V2000
   -0.2828   -0.0138    0.0000 C   0  0  1  0  0  0
   -0.0724    0.3655    0.0000 C   0  0  2  0  0  0
   -0.7759    0.0000    0.0000 O   0  0
   -0.0621   -0.3862    0.0000 C   0  0  1  0  0  0
    0.3621    0.3724    0.0000 O   0  0
   -0.2931    0.7379    0.0000 C   0  0
   -1.2069   -0.0069    0.0000 C   0  0  2  0  0  0
    0.3724   -0.3828    0.0000 C   0  0  2  0  0  0
   -0.2759   -0.7655    0.0000 O   0  0
    0.5862   -0.0034    0.0000 C   0  0  2  0  0  0
   -0.7276    0.7345    0.0000 O   0  0
   -1.4310    0.3655    0.0000 O   0  0
   -1.4207   -0.3862    0.0000 C   0  0  1  0  0  0
    0.5931   -0.7517    0.0000 O   0  0
    1.0172    0.0069    0.0000 O   0  0
   -1.8655    0.3586    0.0000 C   0  0  1  0  0  0
   -1.8552   -0.3931    0.0000 C   0  0  2  0  0  0
   -1.2000   -0.7586    0.0000 O   0  0
    1.4517    0.0103    0.0000 C   0  0  2  0  0  0
   -2.0759   -0.0207    0.0000 C   0  0  2  0  0  0
   -2.0862    0.7310    0.0000 C   0  0
   -2.0690   -0.7690    0.0000 O   0  0
    1.6621    0.3897    0.0000 C   0  0  2  0  0  0
    1.6724   -0.3621    0.0000 C   0  0  1  0  0  0
   -2.5103   -0.0241    0.0000 O   0  0
   -2.5207    0.7276    0.0000 O   0  0
    2.0966    0.3966    0.0000 O   0  0
    1.4414    0.7655    0.0000 C   0  0
    2.1069   -0.3552    0.0000 C   0  0  2  0  0  0
    1.4586   -0.7379    0.0000 O   0  0
   -2.9414   -0.0345    0.0000 C   0  0  2  0  0  0
    2.3207    0.0241    0.0000 C   0  0  2  0  0  0
    1.0069    0.7621    0.0000 O   0  0
    2.3276   -0.7276    0.0000 O   0  0
   -3.1655    0.3379    0.0000 O   0  0
   -3.1552   -0.4138    0.0000 C   0  0  1  0  0  0
    2.7517    0.0310    0.0000 O   0  0
   -3.6000    0.3345    0.0000 C   0  0  1  0  0  0
   -3.5897   -0.4207    0.0000 C   0  0  2  0  0  0
   -2.9345   -0.7828    0.0000 O   0  0
    3.1897    0.0310    0.0000 C   0  0  2  0  0  0
   -3.8103   -0.0448    0.0000 C   0  0  2  0  0  0
   -3.8207    0.7069    0.0000 C   0  0
   -3.8034   -0.7966    0.0000 O   0  0
    3.4000    0.4103    0.0000 C   0  0  2  0  0  0
    3.4103   -0.3414    0.0000 C   0  0  1  0  0  0
   -4.3035   -0.0310    0.0000 O   0  0
   -4.2552    0.7034    0.0000 O   0  0
    3.8345    0.4172    0.0000 O   0  0
    3.1793    0.7828    0.0000 C   0  0
    3.8448   -0.3379    0.0000 C   0  0  2  0  0  0
    3.1966   -0.7207    0.0000 O   0  0
   -4.7345   -0.0414    0.0000 C   0  0  2  0  0  0
    4.0586    0.0414    0.0000 C   0  0  2  0  0  0
    2.7448    0.7793    0.0000 O   0  0
    4.0655   -0.7069    0.0000 O   0  0
   -4.9586    0.3345    0.0000 O   0  0
   -4.9483   -0.4207    0.0000 C   0  0  1  0  0  0
    4.4897    0.0517    0.0000 O   0  0
   -5.3931    0.3276    0.0000 C   0  0  1  0  0  0
   -5.3828   -0.4241    0.0000 C   0  0  2  0  0  0
   -4.7276   -0.7897    0.0000 O   0  0
    4.9276    0.0517    0.0000 C   0  0  2  0  0  0
   -5.6035   -0.0517    0.0000 C   0  0  2  0  0  0
   -5.6138    0.7000    0.0000 C   0  0
   -5.5966   -0.8034    0.0000 O   0  0
    5.1379    0.4310    0.0000 C   0  0  2  0  0  0
    5.1483   -0.3241    0.0000 C   0  0  1  0  0  0
   -6.0379   -0.0552    0.0000 O   0  0
   -6.0483    0.6966    0.0000 O   0  0
    5.5724    0.4345    0.0000 O   0  0
    4.9172    0.8034    0.0000 C   0  0
    5.5828   -0.3172    0.0000 C   0  0  2  0  0  0
    4.9345   -0.7000    0.0000 O   0  0
    5.7966    0.0621    0.0000 C   0  0  2  0  0  0
    4.4828    0.8000    0.0000 O   0  0
    5.8035   -0.6897    0.0000 O   0  0
    6.2276    0.0724    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 31 25  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  1
 35 38  1  0
 36 39  1  0
 36 40  1  6
 41 37  1  6
 38 42  1  0
 38 43  1  1
 39 44  1  1
 41 45  1  0
 41 46  1  0
 42 47  1  6
 43 48  1  0
 45 49  1  0
 45 50  1  1
 46 51  1  0
 46 52  1  1
 53 47  1  1
 49 54  1  0
 50 55  1  0
 51 56  1  6
 53 57  1  0
 53 58  1  0
 54 59  1  1
 57 60  1  0
 58 61  1  0
 58 62  1  6
 63 59  1  6
 60 64  1  0
 60 65  1  1
 61 66  1  1
 63 67  1  0
 63 68  1  0
 64 69  1  6
 65 70  1  0
 67 71  1  0
 67 72  1  1
 68 73  1  0
 68 74  1  1
 71 75  1  0
 72 76  1  0
 73 77  1  6
 75 78  1  1
  8 10  1  0
 17 20  1  0
 29 32  1  0
 39 42  1  0
 51 54  1  0
 61 64  1  0
 73 75  1  0
M  END
> <Source_Id>
C06216

> <Synonyms>
Celloheptaose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Celloheptaose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[
C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3889

> <Molecular_Formula>
C42H72O36

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1152.38034

$$$$

  SciTegic01210910582D

 67 72  0  0  1  0            999 V2000
    0.6862   -0.0069    0.0000 C   0  0  1  0  0  0
    0.9345    0.4379    0.0000 C   0  0  2  0  0  0
    0.1138    0.0138    0.0000 O   0  0
    0.9448   -0.4414    0.0000 C   0  0  1  0  0  0
    1.4414    0.4448    0.0000 O   0  0
    0.6759    0.8724    0.0000 C   0  0
   -0.3897    0.0000    0.0000 C   0  0  2  0  0  0
    1.4517   -0.4345    0.0000 C   0  0  2  0  0  0
    0.6931   -0.8793    0.0000 O   0  0
    1.7000    0.0069    0.0000 C   0  0  2  0  0  0
    0.1690    0.8655    0.0000 O   0  0
   -0.6483    0.4345    0.0000 O   0  0
   -0.6379   -0.4414    0.0000 C   0  0  1  0  0  0
    1.7069   -0.8655    0.0000 O   0  0
    2.2034    0.0207    0.0000 O   0  0
   -1.1552    0.4276    0.0000 C   0  0  1  0  0  0
   -1.1414   -0.4483    0.0000 C   0  0  2  0  0  0
   -0.3828   -0.8724    0.0000 O   0  0
    2.7069    0.0241    0.0000 C   0  0  2  0  0  0
   -1.4000   -0.0138    0.0000 C   0  0  2  0  0  0
   -1.4138    0.8655    0.0000 C   0  0
   -1.3931   -0.8862    0.0000 O   0  0
    2.9552    0.4655    0.0000 C   0  0  2  0  0  0
    2.9655   -0.4103    0.0000 C   0  0  1  0  0  0
   -1.9069   -0.0172    0.0000 O   0  0
   -1.9172    0.8586    0.0000 O   0  0
    3.4621    0.4724    0.0000 O   0  0
    2.6966    0.9000    0.0000 C   0  0
    3.4724   -0.4034    0.0000 C   0  0  2  0  0  0
    2.7138   -0.8483    0.0000 O   0  0
   -2.4103   -0.0276    0.0000 C   0  0  2  0  0  0
    3.7207    0.0379    0.0000 C   0  0  2  0  0  0
    2.1897    0.8966    0.0000 O   0  0
    3.7276   -0.8345    0.0000 O   0  0
   -2.6690    0.4069    0.0000 O   0  0
   -2.6586   -0.4690    0.0000 C   0  0  1  0  0  0
    4.2241    0.0483    0.0000 O   0  0
   -3.1759    0.4000    0.0000 C   0  0  1  0  0  0
   -3.1621   -0.4759    0.0000 C   0  0  2  0  0  0
   -2.4035   -0.9034    0.0000 O   0  0
    4.7310    0.0483    0.0000 C   0  0  2  0  0  0
   -3.4207   -0.0414    0.0000 C   0  0  2  0  0  0
   -3.4345    0.8345    0.0000 C   0  0
   -3.4138   -0.9172    0.0000 O   0  0
    4.9793    0.4897    0.0000 C   0  0  2  0  0  0
    4.9897   -0.3862    0.0000 C   0  0  1  0  0  0
   -3.9966   -0.0241    0.0000 O   0  0
   -3.9379    0.8310    0.0000 O   0  0
    5.4862    0.4966    0.0000 O   0  0
    4.7207    0.9241    0.0000 C   0  0
    5.4966   -0.3793    0.0000 C   0  0  2  0  0  0
    4.7379   -0.8276    0.0000 O   0  0
   -4.5000   -0.0379    0.0000 C   0  0  2  0  0  0
    5.7448    0.0621    0.0000 C   0  0  2  0  0  0
    4.2138    0.9207    0.0000 O   0  0
    5.7517   -0.8138    0.0000 O   0  0
   -4.7586    0.4000    0.0000 O   0  0
   -4.7448   -0.4793    0.0000 C   0  0  1  0  0  0
    6.2483    0.0724    0.0000 O   0  0
   -5.2655    0.3931    0.0000 C   0  0  1  0  0  0
   -5.2517   -0.4862    0.0000 C   0  0  2  0  0  0
   -4.4897   -0.9103    0.0000 O   0  0
   -5.5103   -0.0517    0.0000 C   0  0  2  0  0  0
   -5.5241    0.8276    0.0000 C   0  0
   -5.5035   -0.9241    0.0000 O   0  0
   -6.0172   -0.0552    0.0000 O   0  0
   -6.0276    0.8207    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 31 25  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  1
 35 38  1  0
 36 39  1  0
 36 40  1  6
 41 37  1  6
 38 42  1  0
 38 43  1  1
 39 44  1  1
 41 45  1  0
 41 46  1  0
 42 47  1  6
 43 48  1  0
 45 49  1  0
 45 50  1  1
 46 51  1  0
 46 52  1  1
 53 47  1  1
 49 54  1  0
 50 55  1  0
 51 56  1  6
 53 57  1  0
 53 58  1  0
 54 59  1  1
 57 60  1  0
 58 61  1  0
 58 62  1  6
 60 63  1  0
 60 64  1  1
 61 65  1  1
 63 66  1  6
 64 67  1  0
  8 10  1  0
 17 20  1  0
 29 32  1  0
 39 42  1  0
 51 54  1  0
 61 63  1  0
M  END
> <Source_Id>
C06217

> <Synonyms>
Cellohexaose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cellohexaose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO
)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3890

> <Molecular_Formula>
C36H62O31

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.327515

$$$$

  SciTegic01210910582D

 56 60  0  0  1  0            999 V2000
   -0.4379   -0.2483    0.0000 C   0  0  1  0  0  0
   -0.4379    0.4172    0.0000 C   0  0  2  0  0  0
   -1.0138   -0.5759    0.0000 O   0  0
    0.1414   -0.5828    0.0000 C   0  0  1  0  0  0
    0.1414    0.7517    0.0000 O   0  0
   -1.0138    0.7517    0.0000 C   0  0
   -1.5862   -0.9138    0.0000 C   0  0  2  0  0  0
    0.7172   -0.2483    0.0000 C   0  0  2  0  0  0
    0.1310   -1.2483    0.0000 O   0  0
    0.7172    0.4172    0.0000 C   0  0  2  0  0  0
   -1.5931    0.4207    0.0000 O   0  0
   -2.1621   -0.5828    0.0000 O   0  0
   -1.5862   -1.5793    0.0000 C   0  0  1  0  0  0
    1.2862   -0.5828    0.0000 O   0  0
    1.2862    0.7552    0.0000 O   0  0
   -2.7414   -0.9138    0.0000 C   0  0  1  0  0  0
   -2.1621   -1.9138    0.0000 C   0  0  2  0  0  0
   -1.0138   -1.9138    0.0000 O   0  0
    1.9586    1.1035    0.0000 C   0  0  2  0  0  0
   -2.7414   -1.5793    0.0000 C   0  0  2  0  0  0
   -3.3172   -0.5828    0.0000 C   0  0
   -2.1690   -2.5793    0.0000 O   0  0
    1.9586    1.7690    0.0000 C   0  0  2  0  0  0
    2.5345    0.7690    0.0000 C   0  0  1  0  0  0
   -3.4103   -1.9276    0.0000 O   0  0
   -3.8966   -0.9103    0.0000 O   0  0
    2.5345    2.1034    0.0000 O   0  0
    1.3793    2.1034    0.0000 C   0  0
    3.1103    1.1035    0.0000 C   0  0  2  0  0  0
    2.5276    0.1034    0.0000 O   0  0
   -3.9828   -2.2655    0.0000 C   0  0  2  0  0  0
    3.1103    1.7690    0.0000 C   0  0  2  0  0  0
    0.8034    1.7724    0.0000 O   0  0
    3.6828    0.7690    0.0000 O   0  0
   -4.5586   -1.9310    0.0000 O   0  0
   -3.9828   -2.9310    0.0000 C   0  0  1  0  0  0
    3.6828    2.1069    0.0000 O   0  0
   -5.1345   -2.2655    0.0000 C   0  0  1  0  0  0
   -4.5586   -3.2655    0.0000 C   0  0  2  0  0  0
   -3.4103   -3.2655    0.0000 O   0  0
    4.2621    2.4345    0.0000 C   0  0  2  0  0  0
   -5.1345   -2.9310    0.0000 C   0  0  2  0  0  0
   -5.7138   -1.9310    0.0000 C   0  0
   -4.5655   -3.9310    0.0000 O   0  0
    4.2621    3.1034    0.0000 C   0  0  2  0  0  0
    4.8379    2.1034    0.0000 C   0  0  1  0  0  0
   -5.7138   -3.2621    0.0000 O   0  0
   -6.2897   -2.2621    0.0000 O   0  0
    4.8379    3.4345    0.0000 O   0  0
    3.6828    3.4345    0.0000 C   0  0
    5.4138    2.4345    0.0000 C   0  0  2  0  0  0
    4.8310    1.4379    0.0000 O   0  0
    5.4138    3.1034    0.0000 C   0  0  2  0  0  0
    3.1069    3.1069    0.0000 O   0  0
    5.9862    2.1034    0.0000 O   0  0
    5.9862    3.4379    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 31 25  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  0
 32 37  1  1
 35 38  1  0
 36 39  1  0
 36 40  1  6
 41 37  1  6
 38 42  1  0
 38 43  1  1
 39 44  1  1
 41 45  1  0
 41 46  1  0
 42 47  1  6
 43 48  1  0
 45 49  1  0
 45 50  1  1
 46 51  1  0
 46 52  1  1
 49 53  1  0
 50 54  1  0
 51 55  1  6
 53 56  1  1
  8 10  1  0
 17 20  1  0
 29 32  1  0
 39 42  1  0
 51 53  1  0
M  END
> <Source_Id>
C06218

> <Synonyms>
Cellopentaose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cellopentaose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[
C@@H]1O

> <MMDid>
3891

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.4379   -0.2690    0.0000 C   0  0  1  0  0  0
   -0.4379    0.4793    0.0000 C   0  0  2  0  0  0
   -1.1931   -0.6621    0.0000 O   0  0
    0.2103   -0.6448    0.0000 C   0  0  1  0  0  0
    0.2103    0.8552    0.0000 O   0  0
   -1.0897    0.8552    0.0000 C   0  0
   -1.8345   -1.0414    0.0000 C   0  0  2  0  0  0
    0.8586   -0.2690    0.0000 C   0  0  2  0  0  0
    0.2034   -1.3931    0.0000 O   0  0
    0.8586    0.4793    0.0000 C   0  0  2  0  0  0
   -1.7379    0.4862    0.0000 O   0  0
   -2.4862   -0.6655    0.0000 O   0  0
   -1.8345   -1.7897    0.0000 C   0  0  1  0  0  0
    1.5035   -0.6448    0.0000 O   0  0
    1.5035    0.8586    0.0000 O   0  0
   -3.1345   -1.0414    0.0000 C   0  0  1  0  0  0
   -2.4862   -2.1655    0.0000 C   0  0  2  0  0  0
   -1.1931   -2.1655    0.0000 O   0  0
    2.1517    1.2310    0.0000 C   0  0  2  0  0  0
   -3.1345   -1.7897    0.0000 C   0  0  2  0  0  0
   -3.7862   -0.6655    0.0000 C   0  0
   -2.4931   -2.9138    0.0000 O   0  0
    2.1517    1.9793    0.0000 C   0  0  2  0  0  0
    2.8034    0.8552    0.0000 C   0  0  1  0  0  0
   -3.7862   -2.1621    0.0000 O   0  0
   -4.4345   -1.0345    0.0000 O   0  0
    2.8034    2.3552    0.0000 O   0  0
    1.5035    2.3552    0.0000 C   0  0
    3.4517    1.2310    0.0000 C   0  0  2  0  0  0
    2.7931    0.1069    0.0000 O   0  0
    3.4517    1.9793    0.0000 C   0  0  2  0  0  0
    0.8517    1.9862    0.0000 O   0  0
    4.0931    0.8552    0.0000 O   0  0
    4.0931    2.3586    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  0
 24 30  1  1
 27 31  1  0
 28 32  1  0
 29 33  1  6
 31 34  1  1
  8 10  1  0
 17 20  1  0
 29 31  1  0
M  END
> <Source_Id>
C06219

> <Synonyms>
Cellotriose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cellotriose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3892

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   -0.5483   -0.5862    0.0000 C   0  0
   -0.5448    0.1655    0.0000 C   0  0
   -0.5517   -1.3345    0.0000 C   0  0
    0.2034   -0.5862    0.0000 O   0  0
   -0.5414    0.9138    0.0000 C   0  0
   -1.2931    0.1655    0.0000 O   0  0
   -0.5552   -2.0862    0.0000 C   0  0
    0.1966   -1.3345    0.0000 O   0  0
   -0.5448    1.6655    0.0000 C   0  0
    0.2103    0.9138    0.0000 O   0  0
   -0.5621   -2.8345    0.0000 C   0  0
    0.1931   -2.0862    0.0000 O   0  0
    0.1034    2.0448    0.0000 O   0  0
    0.0862   -3.2103    0.0000 O   0  0
    0.8517    2.0448    0.0000 P   0  0
    1.6035    2.0448    0.0000 O   0  0
    0.8483    2.7931    0.0000 O   0  0
    0.8483    1.2931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source_Id>
C06222

> <Synonyms>
Sedoheptulose 1-phosphate
 altro-Heptulose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sedoheptulose 1-phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
3893

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   20.7200  -20.7200    0.0000 C   0  0
   20.7200  -22.1200    0.0000 C   0  0
   21.9324  -22.8200    0.0000 C   0  0
   23.1449  -22.1200    0.0000 C   0  0
   23.1449  -20.7200    0.0000 C   0  0
   21.9324  -20.0200    0.0000 C   0  0
   24.3760  -20.0090    0.0000 O   0  0
   24.3760  -22.8310    0.0000 O   0  0
   19.5076  -20.0200    0.0000 C   0  0
   18.3121  -20.7104    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C06224

> <Synonyms>
3,4-Dihydroxystyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxystyrene

> <Canonical_Smiles>
Oc1ccc(C=C)cc1O

> <MMDid>
3894

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 49 54  0  0  1  0            999 V2000
   -0.1552    2.9448    0.0000 Fe  0  0
   -0.8586    1.9552    0.0000 O   0  0
    0.7414    2.2172    0.0000 O   0  0
   -1.1310    2.6552    0.0000 O   0  0
   -1.7103    3.4828    0.0000 O   0  0
    0.9724    3.6103    0.0000 O   0  0
    0.3034    4.1345    0.0000 O   0  0
   -1.8069    1.8035    0.0000 N   0  0
    1.7414    2.1552    0.0000 N   0  0
   -1.0310    3.8828    0.0000 N   0  0
   -2.3448    2.6517    0.0000 C   0  0  2  0  0  0
    1.9517    2.9035    0.0000 C   0  0  2  0  0  0
   -0.4897    4.3621    0.0000 C   0  0  1  0  0  0
   -2.6483    0.9690    0.0000 C   0  0
    2.4724    0.9828    0.0000 C   0  0
   -0.5034    1.3862    0.0000 C   0  0
   -3.1172    2.6931    0.0000 C   0  0
    2.5759    2.9483    0.0000 C   0  0
   -0.5276    5.0724    0.0000 C   0  0
   -2.2345    0.2517    0.0000 C   0  0
    2.0586    0.2655    0.0000 C   0  0
   -0.0862    0.6690    0.0000 C   0  0
   -2.6448   -0.4621    0.0000 C   0  0
    2.4759   -0.4517    0.0000 C   0  0
   -0.4966   -0.0483    0.0000 C   0  0
   -2.2310   -1.1828    0.0000 C   0  0
    2.0655   -1.1655    0.0000 C   0  0
   -0.0828   -0.7586    0.0000 C   0  0
   -1.5138   -0.7621    0.0000 C   0  0
   -2.2345   -2.0103    0.0000 N   0  0
    1.3517   -0.7552    0.0000 N   0  0
    2.0586   -1.9966    0.0000 C   0  0
    0.6345   -1.1724    0.0000 C   0  0
   -0.7966   -1.1759    0.0000 N   0  0
   -1.5172    0.0655    0.0000 O   0  0
   -1.5172   -2.4241    0.0000 C   0  0
    2.7759   -2.4103    0.0000 N   0  0
    1.3448   -2.4069    0.0000 O   0  0
    0.6310   -2.0000    0.0000 O   0  0
   -1.5241   -3.2517    0.0000 C   0  0
   -0.8034   -2.0069    0.0000 O   0  0
    2.7724   -3.2379    0.0000 C   0  0
   -0.8069   -3.6655    0.0000 N   0  0
    2.0552   -3.6586    0.0000 C   0  0
   -0.0897   -3.2483    0.0000 C   0  0
    1.3448   -3.2448    0.0000 N   0  0
    2.0517   -4.4897    0.0000 O   0  0
    0.6276   -3.6621    0.0000 C   0  0
   -0.0931   -2.4172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  6
  9 15  1  6
 10 16  1  6
 11 17  1  6
 12 18  1  1
 13 19  1  1
 14 20  1  0
 15 21  1  0
 16 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 29 35  2  0
 30 36  1  0
 32 37  1  0
 32 38  2  0
 33 39  2  0
 36 40  1  0
 36 41  2  0
 37 42  1  0
 40 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  2  0
 45 48  1  0
 45 49  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 29 34  1  0
 31 33  1  0
 46 48  1  0
M  END
> <Source_Id>
C06228

> <Synonyms>
Ferrichrome

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferrichrome

> <Canonical_Smiles>
C[C@@H]1O[Fe]2345O[C@@H](C)N(CCCC6NC(=O)C(CCCN(O2)[C@@H](C)O3)NC(=O)C(CCCN1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5

> <MMDid>
3895

> <Molecular_Formula>
C27H45FeN9O12

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.2583858

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
    0.0276   -0.1241    0.0000 Fe  0  0
    0.0310   -0.9000    0.0000 O   0  0
    0.0310    0.6034    0.0000 O   0  0
   -1.1172   -1.1069    0.0000 O   0  0
    1.3966   -1.1759    0.0000 O   0  0
    1.1241    1.2690    0.0000 O   0  0
   -1.3966    1.2034    0.0000 O   0  0
   -0.2414   -1.4207    0.0000 C   0  0
    0.2207    1.3035    0.0000 C   0  0
   -1.1241   -1.8655    0.0000 C   0  0
    1.3793   -1.9000    0.0000 C   0  0
    1.1172    1.9276    0.0000 C   0  0
   -1.3931    1.9276    0.0000 C   0  0
    0.1276   -1.8828    0.0000 C   0  0
   -0.6379   -1.4000    0.0000 O   0  0
   -0.1379    1.9276    0.0000 C   0  0
    0.6276    1.3069    0.0000 O   0  0
   -0.5034   -2.2345    0.0000 C   0  0
   -1.8276   -2.1621    0.0000 O   0  0
    0.7483   -2.2552    0.0000 C   0  0
    1.9310   -2.1621    0.0000 O   0  0
    0.4897    2.2931    0.0000 C   0  0
    1.7276    2.3138    0.0000 O   0  0
   -0.7621    2.2931    0.0000 C   0  0
   -1.9793    2.3138    0.0000 O   0  0
    0.4724   -1.3241    0.0000 O   0  0
   -0.3310    1.2276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 14 18  1  0
 14 20  1  0
 16 22  1  0
 16 24  1  0
M  END
> <Source_Id>
C06229
FERRIC-CITRATE-COMPLEX

> <Synonyms>
Fe(III)dicitrate
 Iron(III)dicitrate
ferric dicitrate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Fe(III)dicitrate

> <Canonical_Smiles>
OC1CC2(O)CC(O)O[Fe]34(OC(O)CC(O)(CC(O)O3)C(O)O4)(O1)OC2O

> <MMDid>
3896

> <Molecular_Formula>
C12H22FeO14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.0405748

$$$$

  SciTegic01210910582D

 49 57  0  0  1  0            999 V2000
    0.6103    0.0793    0.0000 Fe  0  0
   -0.3483    1.7207    0.0000 O   0  0
   -0.9000   -1.5069    0.0000 O   0  0
    1.5207   -0.0345    0.0000 O   0  0
    0.5310    1.6931    0.0000 O   0  0
    0.0379   -1.6897    0.0000 O   0  0
    2.3241    0.0483    0.0000 O   0  0
   -0.2138    2.4138    0.0000 C   0  0
   -1.1379   -2.0069    0.0000 C   0  0
    2.2828   -0.3517    0.0000 C   0  0
    0.2310    2.3966    0.0000 C   0  0
   -0.6793   -2.0897    0.0000 C   0  0
    2.6793   -0.3103    0.0000 C   0  0
   -0.5138    3.1276    0.0000 C   0  0
   -1.8483   -2.4138    0.0000 C   0  0
    2.6310   -0.7000    0.0000 C   0  0
    0.3724    3.0966    0.0000 C   0  0
   -0.9138   -2.5931    0.0000 C   0  0
    3.4379   -0.6034    0.0000 C   0  0
   -0.9621    3.1483    0.0000 C   0  0
   -0.3690    3.8276    0.0000 C   0  0
   -2.3655   -2.3621    0.0000 C   0  0
   -2.1069   -2.9103    0.0000 C   0  0
    2.4138   -0.8552    0.0000 C   0  0
    3.3966   -1.0138    0.0000 C   0  0
    0.0690    3.8138    0.0000 C   0  0
   -1.6310   -3.0000    0.0000 C   0  0
    3.8000   -0.9690    0.0000 C   0  0
   -1.1000    2.4517    0.0000 N   0  0
   -1.2586    3.8621    0.0000 O   0  0
   -2.2414   -1.7448    0.0000 N   0  0
   -3.2310   -2.8724    0.0000 O   0  0
    1.5207   -0.6759    0.0000 N   0  0
    3.4517   -1.3241    0.0000 O   0  0
   -0.9345    1.6414    0.0000 C   0  0  1  0  0  0
   -1.9000   -1.2448    0.0000 C   0  0  2  0  0  0
    0.8103   -0.4310    0.0000 C   0  0  2  0  0  0
   -1.4862    1.0759    0.0000 C   0  0  2  0  0  0
   -0.2310    1.4000    0.0000 C   0  0
   -1.0586   -1.3345    0.0000 C   0  0  1  0  0  0
   -1.8897   -0.2966    0.0000 C   0  0
    0.6517    0.3586    0.0000 C   0  0  2  0  0  0
    0.2517   -1.0207    0.0000 C   0  0
   -1.3379    0.2655    0.0000 O   0  0
   -2.1897    1.3241    0.0000 O   0  0
   -0.0655    0.6000    0.0000 O   0  0
   -0.4793   -0.7655    0.0000 O   0  0
   -0.8552   -2.1483    0.0000 O   0  0
    1.2069    0.9241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 12 18  2  0
 13 19  2  0
 14 20  1  0
 14 21  1  0
 15 22  1  0
 15 23  1  0
 16 24  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 20 30  2  0
 22 31  1  0
 22 32  2  0
 24 33  1  0
 24 34  2  0
 35 29  1  6
 31 36  1  0
 37 33  1  1
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  1
 37 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  1  6
 39 46  1  0
 40 47  1  0
 40 48  1  1
 42 49  1  6
  8 11  1  0
  9 12  1  0
 10 13  1  0
 21 26  2  0
 23 27  2  0
 25 28  2  0
 41 44  1  0
 42 46  1  0
 43 47  1  0
M  END
> <Source_Id>
C06230

> <Synonyms>
Fe-enterobactin
 Fe-enterochlin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fe-enterobactin

> <Canonical_Smiles>
O[C@@H]1OC[C@@H]2NC(=O)c3cccc4O[Fe]567(Oc8cccc(C(=O)N[C@H]1CO[C@H](O)[C@@H](CO[C@@H]2O)NC(=O)c9cccc(O5)c9O6)c8O7)Oc34

> <MMDid>
3897

> <Molecular_Formula>
C30H27FeN3O15

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.0838368

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   26.2963  -26.3257    0.0000 C   0  0  1  0  0  0
   25.0953  -27.0197    0.0000 N   0  0
   26.2963  -24.9207    0.0000 C   0  0
   27.5032  -27.0197    0.0000 C   0  0
   23.8768  -26.3257    0.0000 C   0  0
   25.0953  -24.2153    0.0000 C   0  0
   27.4975  -28.4247    0.0000 O   0  0
   28.7160  -26.3141    0.0000 O   0  0
   23.8768  -24.9207    0.0000 N   0  0
   22.6582  -27.0137    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6  9  1  0
M  END
> <Source_Id>
C06231

> <Synonyms>
Ectoine
 L-Ectoine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ectoine

> <Canonical_Smiles>
CC1=N[C@@H](CCN1)C(=O)O

> <MMDid>
3898

> <Molecular_Formula>
C6H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.074228

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   -0.1724    0.6448    0.0000 C   0  0
    0.2000    1.2931    0.0000 C   0  0
    0.2034   -0.0034    0.0000 C   0  0
   -0.9207    0.6483    0.0000 C   0  0
   -0.1793    1.9448    0.0000 O   0  0
    0.9483    1.2931    0.0000 O   0  0
   -0.1655   -0.6483    0.0000 C   0  0  1  0  0  0
    0.2069   -1.2931    0.0000 C   0  0
   -0.9172   -0.6448    0.0000 N   0  0
   -0.1621   -1.9414    0.0000 O   0  0
    0.9586   -1.2931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C06234

> <Synonyms>
4-Methyl-L-glutamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methyl-L-glutamate

> <Canonical_Smiles>
CC(C[C@H](N)C(=O)O)C(=O)O

> <MMDid>
3899

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    1.4483    0.7655    0.0000 P   0  0
    0.6241    0.7655    0.0000 O   0  0
    1.4448   -0.0586    0.0000 O   0  0
    2.2724    0.7655    0.0000 O   0  0
    1.4448    1.5897    0.0000 O   0  0
   -0.0897    0.3552    0.0000 C   0  0
   -0.0897   -0.4724    0.0000 C   0  0  1  0  0  0
   -0.8034    0.7655    0.0000 O   0  0
   -0.8034   -0.8828    0.0000 C   0  0  2  0  0  0
    0.6241   -0.8828    0.0000 O   0  0
   -1.5172    0.3552    0.0000 C   0  0
   -1.5172   -0.4724    0.0000 C   0  0  2  0  0  0
   -0.8000   -1.7103    0.0000 O   0  0
   -2.2345   -0.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  1  0
  9 13  1  1
 12 14  1  1
 11 12  1  0
M  END
> <Source_Id>
C06238

> <Synonyms>
L-Arabinose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Arabinose 1-phosphate

> <Canonical_Smiles>
O[C@H]1COC(OP(=O)(O)O)[C@H](O)[C@H]1O

> <MMDid>
3900

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
    3.5034   -0.5000    0.0000 C   0  0  2  0  0  0
    4.1276    0.7966    0.0000 N   0  0
    2.8448   -0.0241    0.0000 O   0  0
    3.2655   -1.2483    0.0000 C   0  0  1  0  0  0
    3.4379    1.2103    0.0000 C   0  0
    4.8276    1.2103    0.0000 C   0  0
    2.2103   -0.4828    0.0000 C   0  0  1  0  0  0
    2.4690   -1.2483    0.0000 C   0  0  1  0  0  0
    3.7379   -1.8931    0.0000 O   0  0
    3.4379    2.0207    0.0000 N   0  0
    2.7448    0.8138    0.0000 O   0  0
    4.8276    2.0207    0.0000 C   0  0
    1.4483   -0.2414    0.0000 C   0  0
    2.0035   -1.8931    0.0000 O   0  0
    4.1276    2.4172    0.0000 C   0  0
    1.2793    0.5379    0.0000 O   0  0
    4.1276    3.2138    0.0000 O   0  0
    0.4793    0.5379    0.0000 P   0  0
   -0.3172    0.5379    0.0000 O   0  0
    0.4793   -0.2552    0.0000 O   0  0
    0.4793    1.3414    0.0000 O   0  0
   -1.1207    0.5379    0.0000 P   0  0
   -1.9172    0.5448    0.0000 O   0  0
   -1.1207   -0.2552    0.0000 O   0  0
   -1.1207    1.3414    0.0000 O   0  0
   -2.6069    0.1414    0.0000 C   0  0  2  0  0  0
   -2.6069   -0.6621    0.0000 C   0  0  2  0  0  0
   -3.3069    0.5379    0.0000 O   0  0
   -3.3069   -1.0759    0.0000 C   0  0  2  0  0  0
   -1.9172   -1.0655    0.0000 N   0  0
   -3.9966    0.1414    0.0000 C   0  0  1  0  0  0
   -3.9966   -0.6621    0.0000 C   0  0  1  0  0  0
   -3.3069   -1.8724    0.0000 O   0  0
   -1.9207   -2.2241    0.0000 C   0  0
   -4.6966    0.5379    0.0000 C   0  0
   -4.6966   -1.0621    0.0000 O   0  0
   -2.6138   -2.6241    0.0000 C   0  0
   -1.2310   -2.6207    0.0000 O   0  0
   -5.4138    0.1310    0.0000 O   0  0
   -4.6966    1.3414    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  1  0
 29 32  1  0
 29 33  1  1
 30 34  1  0
 31 35  1  1
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
M  END
> <Source_Id>
C06240

> <Synonyms>
UDP-N-acetyl-D-mannosaminouronate
 UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate
 UDP-N-acetyl-D-mannosaminuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-mannosaminouronate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(=O)O

> <MMDid>
3901

> <Molecular_Formula>
C17H25N3O18P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.060841

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.1931   -0.3586    0.0000 C   0  0  1  0  0  0
    0.1931   -1.1897    0.0000 C   0  0  1  0  0  0
    0.9138    0.0517    0.0000 O   0  0
   -0.5241    0.0517    0.0000 C   0  0  1  0  0  0
    0.9138   -1.6069    0.0000 C   0  0  2  0  0  0
   -0.5241   -1.6069    0.0000 N   0  0
    1.6310   -0.3586    0.0000 C   0  0  3  0  0  0
   -0.5241    0.8828    0.0000 C   0  0  1  0  0  0
   -1.2448   -0.3586    0.0000 O   0  0
    1.6310   -1.1897    0.0000 C   0  0
    0.9138   -2.4345    0.0000 O   0  0
   -0.5241   -2.4310    0.0000 C   0  0
    2.2138    0.2310    0.0000 C   0  0
    2.4276   -0.5724    0.0000 O   0  0
   -1.2414    1.3000    0.0000 C   0  0
    0.1931    1.3000    0.0000 O   0  0
   -1.2345   -2.8448    0.0000 C   0  0
    0.1931   -2.8414    0.0000 O   0  0
    3.0172    0.0207    0.0000 O   0  0
    1.9931    1.0310    0.0000 O   0  0
   -1.2414    2.1276    0.0000 O   0  0
   -1.9586    2.5414    0.0000 P   0  0
   -1.9586    3.3655    0.0000 O   0  0
   -2.7552    2.7552    0.0000 O   0  0
   -2.6724    2.1276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  4
  7 14  1  0
  8 15  1  0
  8 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7 10  1  0
M  END
> <Source_Id>
C06241
HMDB04381

> <Synonyms>
N-Acetylneuraminate 9-phosphate
N-Acetylneuraminic acid 9-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylneuraminate 9-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O

> <MMDid>
3902

> <Molecular_Formula>
C11H20NO12P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.072316

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.0034    0.0000    0.0000 C   0  0
   -0.7172    0.4138    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
    0.0034   -0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C06244
ACETAMIDE
DB02736

> <Synonyms>
Acetamide
acetamide
Acetamide

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Acetamide

> <Canonical_Smiles>
CC(=O)N

> <MMDid>
3903

> <Molecular_Formula>
C2H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.037114

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   -0.7138    0.0172    0.0000 C   0  0
    0.0724    0.2690    0.0000 O   0  0
   -1.3828    0.5034    0.0000 O   0  0
   -0.9690   -0.7690    0.0000 C   0  0
    0.8966    0.2724    0.0000 P   0  0
   -2.0517    0.0172    0.0000 C   0  0  1  0  0  0
   -1.7966   -0.7690    0.0000 C   0  0  1  0  0  0
    1.7207    0.2724    0.0000 O   0  0
    0.8931   -0.5517    0.0000 O   0  0
    0.8931    1.0966    0.0000 O   0  0
   -2.8379    0.2690    0.0000 C   0  0
   -2.2793   -1.4379    0.0000 O   0  0
    2.5483    0.2724    0.0000 P   0  0
   -3.4483   -0.2828    0.0000 O   0  0
    2.5414   -0.5517    0.0000 O   0  0
    3.3724    0.2724    0.0000 O   0  0
    2.5414    1.0966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  1
  7 12  1  6
  8 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
  6  7  1  0
M  END
> <Source_Id>
C06248

> <Synonyms>
D-Ribose 1-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ribose 1-diphosphate

> <Canonical_Smiles>
OC[C@H]1OC(C[C@@H]1O)OP(=O)(O)OP(=O)(O)O

> <MMDid>
3904

> <Molecular_Formula>
C5H12O10P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.990574

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.1793   -0.2069    0.0000 C   0  0
    0.5345    0.2069    0.0000 C   0  0
   -0.8931    0.2069    0.0000 C   0  0
   -0.1793   -1.0310    0.0000 O   0  0
    1.2517   -0.2069    0.0000 C   0  0
   -1.6069   -0.2069    0.0000 O   0  0
   -0.8931    1.0310    0.0000 O   0  0
    1.9655    0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C06255
HMDB01865
CPD-8805
CPD-3618
LMFA01060004

> <Synonyms>
2-Oxopentanoic acid
 2-Oxovalerate
 2-Oxopentanoate
 alpha-Ketovaleric acid
2-Oxovaleric acid
2-oxovalerate
2-ketopentanoate
LMFA01060004

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxopentanoic acid

> <Canonical_Smiles>
CCCC(=O)C(=O)O

> <MMDid>
3905

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.1276   -0.3690    0.0000 C   0  0  2  0  0  0
    0.3724    0.4034    0.0000 C   0  0  3  0  0  0
   -0.7103   -0.3690    0.0000 C   0  0  1  0  0  0
    0.6103   -1.0414    0.0000 O   0  0
   -0.3103    0.8966    0.0000 O   0  0
    0.9586    0.9931    0.0000 C   0  0
    1.1345    0.1241    0.0000 O   0  0
   -0.9759    0.4172    0.0000 C   0  0
   -1.1931   -1.0448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  4
  2  7  1  0
  3  8  1  0
  3  9  1  6
  5  8  1  0
M  END
> <Source_Id>
C06257

> <Synonyms>
1-Deoxy-D-xylulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Deoxy-D-xylulose

> <Canonical_Smiles>
CC1(O)OC[C@@H](O)[C@@H]1O

> <MMDid>
3906

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   23.5981  -20.3017    0.0000 C   0  0  1  0  0  0
   24.8346  -19.6994    0.0000 C   0  0
   23.2265  -18.9370    0.0000 C   0  0
   22.3807  -19.6994    0.0000 C   0  0
   24.8346  -18.2836    0.0000 C   0  0
   25.8212  -20.8261    0.0000 C   0  0
   26.1736  -19.6446    0.0000 C   0  0
   23.6109  -17.5788    0.0000 C   0  0  1  0  0  0
   22.3807  -18.2836    0.0000 C   0  0
   26.0391  -17.5788    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  1
  4  9  1  0
  5 10  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C06304
LMPR0102120011

> <Synonyms>
(+)-Comphene
 (+)-Camphene
LMPR0102120011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Comphene

> <Canonical_Smiles>
CC1(C)[C@@H]2CC[C@@H](C2)C1=C

> <MMDid>
3907

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   24.9697  -20.3021    0.0000 C   0  0  2  0  0  0
   23.7522  -19.6995    0.0000 C   0  0
   24.5980  -18.9370    0.0000 C   0  0
   26.2068  -19.6995    0.0000 C   0  0
   23.7522  -18.2833    0.0000 C   0  0
   22.7651  -20.7501    0.0000 C   0  0
   22.4062  -19.7021    0.0000 C   0  0
   24.9826  -17.5784    0.0000 C   0  0  2  0  0  0
   26.2068  -18.2833    0.0000 C   0  0
   22.5473  -17.5847    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  1
  4  9  1  0
  5 10  2  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C06305

> <Synonyms>
(-)-Comphene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Comphene

> <Canonical_Smiles>
CC1(C)[C@H]2CC[C@H](C2)C1=C

> <MMDid>
3908

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
    0.3966    0.3552    0.0000 C   0  0  2  0  0  0
    0.3966   -0.4000    0.0000 C   0  0
   -0.2655   -0.0207    0.0000 C   0  0
   -0.2586    0.7345    0.0000 C   0  0
   -0.2586   -0.7759    0.0000 C   0  0  1  0  0  0
    1.1483   -0.4000    0.0000 C   0  0
    0.9241   -0.9345    0.0000 C   0  0
   -0.9069    0.3552    0.0000 C   0  0
   -0.2655    1.4862    0.0000 C   0  0
   -0.9069   -0.4000    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5  3  1  1
  8 10  1  0
M  END
> <Source_Id>
C06306
LMPR0102120012
M_appnn_c

> <Synonyms>
(+)-alpha-Pinene
 (1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
LMPR0102120012
(+)-alpha-Pinene

> <Source>
KEGG_Compound
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(+)-alpha-Pinene

> <Canonical_Smiles>
CC1=CC[C@@H]2C[C@H]1C2(C)C

> <MMDid>
3909

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   -0.3931    0.3724    0.0000 C   0  0  1  0  0  0
   -0.3931   -0.3828    0.0000 C   0  0
    0.2517   -0.0034    0.0000 C   0  0
    0.2552    0.7517    0.0000 C   0  0
    0.2552   -0.7552    0.0000 C   0  0  2  0  0  0
   -0.9276   -0.9103    0.0000 C   0  0
   -1.1172   -0.5724    0.0000 C   0  0
    0.9103    0.3724    0.0000 C   0  0
    0.2483    1.5069    0.0000 C   0  0
    0.9103   -0.3828    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5  3  1  1
  8 10  1  0
M  END
> <Source_Id>
C06307
LMPR0102120013

> <Synonyms>
(-)-beta-Pinene
 (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
LMPR0102120013

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-beta-Pinene

> <Canonical_Smiles>
CC1(C)[C@H]2CCC(=C)[C@@H]1C2

> <MMDid>
3910

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   -0.3931    0.3724    0.0000 C   0  0  1  0  0  0
   -0.3931   -0.3828    0.0000 C   0  0
    0.2517   -0.0034    0.0000 C   0  0
    0.2552    0.7517    0.0000 C   0  0
    0.2552   -0.7552    0.0000 C   0  0  2  0  0  0
   -0.9276   -0.9103    0.0000 C   0  0
   -1.1172   -0.5724    0.0000 C   0  0
    0.9103    0.3724    0.0000 C   0  0
    0.2483    1.5069    0.0000 C   0  0
    0.9103   -0.3828    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5  3  1  1
  8 10  1  0
M  END
> <Source_Id>
C06308

> <Synonyms>
(-)-alpha-Pinene
 (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-alpha-Pinene

> <Canonical_Smiles>
CC1=CC[C@H]2C[C@@H]1C2(C)C

> <MMDid>
3911

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    8.6246   -6.0984    0.0000 C   0  0  1  0  0  0
    9.3292   -6.5117    0.0000 C   0  0  2  0  0  0
    7.9207   -6.5083    0.0000 C   0  0  2  0  0  0
    8.6357   -5.2820    0.0000 C   0  0
   10.0365   -6.1053    0.0000 C   0  0  1  0  0  0
    9.3292   -7.3275    0.0000 C   0  0
    9.3147   -5.6919    0.0000 C   0  0
    7.9172   -7.3206    0.0000 C   0  0  1  0  0  0
    7.2057   -6.0908    0.0000 C   0  0
    7.9138   -5.6885    0.0000 C   0  0
    9.3395   -4.8790    0.0000 C   0  0
   10.0400   -5.2924    0.0000 C   0  0  2  0  0  0
   10.7376   -6.5152    0.0000 C   0  0
   10.0331   -6.9217    0.0000 C   0  0
    8.6177   -7.7305    0.0000 C   0  0
    7.2057   -7.7305    0.0000 C   0  0
    6.5053   -6.5083    0.0000 C   0  0
   10.7514   -4.8928    0.0000 C   0  0  2  0  0  0
   11.4380   -6.1156    0.0000 C   0  0
    6.5053   -7.3206    0.0000 C   0  0
    6.9960   -8.5116    0.0000 C   0  0
    7.4163   -8.5116    0.0000 C   0  0
   11.4415   -5.3027    0.0000 C   0  0  1  0  0  0
   10.7583   -4.0875    0.0000 C   0  0
   10.7445   -5.7092    0.0000 C   0  0
   12.1419   -4.9031    0.0000 C   0  0  2  0  0  0
   12.1488   -4.1013    0.0000 C   0  0
   12.3525   -5.6885    0.0000 C   0  0
   12.9232   -6.2626    0.0000 C   0  0
   11.9426   -6.3924    0.0000 C   0  0
   13.1371   -5.4746    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  1  0
 18 25  1  6
 23 26  1  0
 24 27  1  0
 26 28  1  6
 28 29  1  0
 28 30  1  0
 28 31  1  0
  8 15  1  1
 12 11  1  6
 17 20  1  0
 23 19  1  6
 26 27  1  0
M  END
> <Source_Id>
C06309
LMPR04000002

> <Synonyms>
Diplopterol
 22-Hopanol
 Hopan-22-ol
LMPR04000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Diplopterol

> <Canonical_Smiles>
CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C

> <MMDid>
3912

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    4.8663   -4.7255    0.0000 C   0  0  1  0  0  0
    5.5708   -5.1389    0.0000 C   0  0  2  0  0  0
    4.1589   -5.1355    0.0000 C   0  0  2  0  0  0
    4.8697   -3.9092    0.0000 C   0  0
    6.2781   -4.7324    0.0000 C   0  0  1  0  0  0
    5.5674   -5.9587    0.0000 C   0  0
    5.5564   -4.3191    0.0000 C   0  0
    4.1555   -5.9477    0.0000 C   0  0  1  0  0  0
    3.4474   -4.7221    0.0000 C   0  0
    4.1520   -4.3156    0.0000 C   0  0
    5.5811   -3.5061    0.0000 C   0  0
    6.2781   -3.9195    0.0000 C   0  0  2  0  0  0
    6.9751   -5.1424    0.0000 C   0  0
    6.2747   -5.5488    0.0000 C   0  0
    4.8594   -6.3576    0.0000 C   0  0
    3.4474   -6.3576    0.0000 C   0  0
    2.7435   -5.1355    0.0000 C   0  0
    6.9897   -3.5199    0.0000 C   0  0  2  0  0  0
    7.6797   -4.7428    0.0000 C   0  0
    2.7435   -5.9477    0.0000 C   0  0
    3.2376   -7.1388    0.0000 C   0  0
    3.6579   -7.1388    0.0000 C   0  0
    7.6832   -3.9299    0.0000 C   0  0  1  0  0  0
    6.9966   -2.7147    0.0000 C   0  0
    6.9862   -4.3363    0.0000 C   0  0
    8.3836   -3.5345    0.0000 C   0  0  2  0  0  0
    8.3905   -2.7284    0.0000 C   0  0
    8.5941   -4.3156    0.0000 C   0  0
    8.1773   -5.0230    0.0000 C   0  0
    9.3857   -4.5220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  1  0
 18 25  1  6
 23 26  1  0
 24 27  1  0
 26 28  1  6
 28 29  1  0
 28 30  2  0
  8 15  1  1
 12 11  1  6
 17 20  1  0
 23 19  1  6
 26 27  1  0
M  END
> <Source_Id>
C06310
LMST06000001

> <Synonyms>
Diploptene
 22(29)-Hopene
 Hop-22(29)-ene
LMST06000001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Diploptene

> <Canonical_Smiles>
CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C

> <MMDid>
3913

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   -0.1897   -0.5517    0.0000 C   0  0  1  0  0  0
    0.2793   -1.1828    0.0000 C   0  0  2  0  0  0
    0.2793    0.0724    0.0000 C   0  0  2  0  0  0
   -0.9724   -0.5517    0.0000 O   0  0
   -0.1586   -1.8448    0.0000 C   0  0  1  0  0  0
    1.0655   -1.1655    0.0000 O   0  0
   -0.1621    0.7276    0.0000 C   0  0
    1.0655    0.0552    0.0000 O   0  0
    0.3069   -2.5069    0.0000 C   0  0
   -0.9483   -1.8621    0.0000 O   0  0
    0.3621    1.5414    0.0000 O   0  0
   -0.1414   -3.1345    0.0000 O   0  0
   -0.1828    2.4000    0.0000 P   0  0
    0.6379    2.3862    0.0000 O   0  0
   -1.0621    2.3966    0.0000 O   0  0
   -0.1828    3.2138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C06311

> <Synonyms>
Galactitol 1-phosphate
 D-Galactitol 1-phosphate
 L-Galactitol 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Galactitol 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O

> <MMDid>
3914

> <Molecular_Formula>
C6H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.045372

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
    0.0276    0.3310    0.0000 C   0  0  2  0  0  0
    0.6897    0.8069    0.0000 O   0  0
    0.2897   -0.4414    0.0000 C   0  0  2  0  0  0
   -0.7448    0.5793    0.0000 C   0  0
    1.3517    0.3207    0.0000 C   0  0  3  0  0  0
    1.1103   -0.4414    0.0000 C   0  0  2  0  0  0
   -0.1793   -1.1000    0.0000 O   0  0
   -1.2345   -0.0759    0.0000 O   0  0
    1.9276    0.9000    0.0000 C   0  0
    2.1000    0.0517    0.0000 O   0  0
    1.5931   -1.1000    0.0000 O   0  0
   -2.3207   -0.0759    0.0000 P   0  0
    2.6690    0.5552    0.0000 O   0  0
   -3.0517   -0.2966    0.0000 O   0  0
   -1.9103   -0.7724    0.0000 O   0  0
   -2.3207    0.7586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  4
  5 10  1  0
  6 11  1  6
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
  5  6  1  0
M  END
> <Source_Id>
C06312

> <Synonyms>
L-Tagatose 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Tagatose 6-phosphate

> <Canonical_Smiles>
OCC1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
3915

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.6345   -0.6414    0.0000 C   0  0
    0.6345    0.1931    0.0000 C   0  0
   -0.0862   -1.0655    0.0000 N   0  0
    1.3552   -1.0552    0.0000 N   0  0
   -0.0931    0.6069    0.0000 N   0  0
    1.3552    0.6103    0.0000 C   0  0
   -0.8138   -0.6483    0.0000 C   0  0
    2.0621   -0.6414    0.0000 C   0  0
   -0.8276    0.1862    0.0000 C   0  0
    2.0621    0.1931    0.0000 N   0  0
    1.3552    1.4310    0.0000 O   0  0
    2.7793   -1.0552    0.0000 N   0  0
   -1.5172    0.5517    0.0000 C   0  0
   -2.2207    0.1276    0.0000 C   0  0
   -1.5276    1.3724    0.0000 O   0  0
   -2.9414    0.5310    0.0000 C   0  0
   -2.2034   -0.6931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06313
DB03886

> <Synonyms>
Biopterin
 2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone
Biopterin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Biopterin

> <Canonical_Smiles>
CC(O)C(O)c1cnc2N=C(N)NC(=O)c2n1

> <MMDid>
3916

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   -0.0207    0.8000    0.0000 C   0  0  1  0  0  0
    0.4793    0.5172    0.0000 C   0  0  2  0  0  0
   -0.5172    0.5138    0.0000 C   0  0
   -0.0241    1.3759    0.0000 O   0  0
    0.9724    0.8034    0.0000 C   0  0
    0.4759   -0.0586    0.0000 O   0  0
   -1.0138    0.7966    0.0000 C   0  0
    1.4724    0.5207    0.0000 C   0  0
   -1.5000    0.5103    0.0000 C   0  0
    1.9621    0.8103    0.0000 C   0  0
   -2.0035    0.7966    0.0000 C   0  0
    2.4586    0.5276    0.0000 C   0  0
   -2.5000    0.5103    0.0000 C   0  0
    2.9517    0.8138    0.0000 O   0  0
    2.4552   -0.0586    0.0000 O   0  0
   -2.5000   -0.7103    0.0000 C   0  0
   -2.0035   -1.0035    0.0000 C   0  0
   -1.5000   -0.7103    0.0000 C   0  0
   -1.0138   -1.0035    0.0000 C   0  0  2  0  0  0
   -0.5172   -0.7172    0.0000 C   0  0
   -1.0172   -1.5793    0.0000 O   0  0
   -0.0207   -1.0069    0.0000 C   0  0
    0.4793   -0.7207    0.0000 C   0  0
    0.9724   -1.0103    0.0000 C   0  0
    1.4724   -0.7207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C06314
HMDB04385
LMFA03040001

> <Synonyms>
Lipoxin A4
 LXA4
 5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
 (7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13- tetraenoic acid
Lipoxin A4
LMFA03040001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lipoxin A4

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O

> <MMDid>
3917

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
    0.0379   -0.7655    0.0000 C   0  0  1  0  0  0
    0.5483   -0.4759    0.0000 C   0  0  2  0  0  0
   -0.4655   -0.4793    0.0000 C   0  0
    0.0345   -1.3517    0.0000 O   0  0
    1.0517   -0.7621    0.0000 C   0  0
    0.5414    0.1138    0.0000 O   0  0
   -0.9759   -0.7690    0.0000 C   0  0
    1.5586   -0.4690    0.0000 C   0  0
   -1.4793   -0.4828    0.0000 C   0  0
    2.0621   -0.7586    0.0000 C   0  0
   -1.9862   -0.7759    0.0000 C   0  0
    2.5724   -0.4655    0.0000 C   0  0
   -2.4897   -0.4828    0.0000 C   0  0
    3.0759   -0.7517    0.0000 C   0  0
   -2.4862    0.5138    0.0000 C   0  0
   -1.9828    0.8103    0.0000 C   0  0
   -1.4759    0.5172    0.0000 C   0  0
   -0.9690    0.8138    0.0000 C   0  0  2  0  0  0
   -0.4621    0.5207    0.0000 C   0  0
   -0.9759    1.4000    0.0000 O   0  0
    0.0414    0.8172    0.0000 C   0  0
    0.5517    0.5241    0.0000 C   0  0
    1.0552    0.8207    0.0000 C   0  0
    1.5621    0.5241    0.0000 O   0  0
    1.0517    1.4103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C06315
HMDB05082
LMFA03040002

> <Synonyms>
Lipoxin B4
 LXB4
 5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid
 (6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid
Lipoxin B4
LMFA03040002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lipoxin B4

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
3918

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    4.7094  -12.0064    0.0000 C   0  0  2  0  0  0
    4.9749  -12.7891    0.0000 C   0  0
    5.3852  -11.5270    0.0000 O   0  0
    5.8094  -12.7891    0.0000 C   0  0
    4.5025  -13.4650    0.0000 O   0  0
    6.0542  -12.0167    0.0000 C   0  0
    6.2990  -13.4615    0.0000 O   0  0
    6.6370  -11.4270    0.0000 O   0  0
    3.9245  -11.7520    0.0000 C   0  0
    3.3119  -12.3045    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  2  0
  4  6  1  0
  1  9  1  1
  1  2  1  0
  9 10  1  0
M  END
> <Source_Id>
C06316

> <Synonyms>
Dehydro-D-arabinono-1,4-lactone
 (5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydro-D-arabinono-1,4-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)C(=C1O)O

> <MMDid>
3919

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.021525

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.3931   -0.3793    0.0000 C   0  0
    0.3931    0.4552    0.0000 C   0  0
   -0.3241   -0.7897    0.0000 C   0  0
    1.1069   -0.7931    0.0000 O   0  0
   -0.3241    0.8655    0.0000 C   0  0
   -1.0448   -0.3793    0.0000 C   0  0
   -0.3241   -1.6172    0.0000 O   0  0
    1.1069   -1.6172    0.0000 C   0  0
   -1.0448    0.4552    0.0000 C   0  0
   -0.3241    1.6931    0.0000 C   0  0
    0.3931    2.1034    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 10 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C06317
VANILLYL-ALCOHOL

> <Synonyms>
4-Hydroxy-3-methoxy-benzenemethanol
 Vanillyl alcohol
 4-Hydroxy-3-methoxybenzyl alcohol
 4-Hydroxy-3-methoxybenzenemethanol
vanillyl alcohol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-3-methoxy-benzenemethanol

> <Canonical_Smiles>
COc1cc(CO)ccc1O

> <MMDid>
3920

> <Molecular_Formula>
C8H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.062995

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   -0.0448   -0.6793    0.0000 C   0  0  2  0  0  0
    0.6724   -0.2724    0.0000 C   0  0  2  0  0  0
   -0.7621   -0.2724    0.0000 C   0  0
   -0.0448   -1.5000    0.0000 C   0  0
   -0.8621   -1.0379    0.0000 O   0  0
    0.6724    0.5586    0.0000 C   0  0
    1.3828   -0.6793    0.0000 O   0  0
   -0.7621    0.5586    0.0000 C   0  0
   -0.7552   -1.9138    0.0000 O   0  0
    0.6724   -1.9138    0.0000 O   0  0
   -0.0448    0.9690    0.0000 C   0  0
   -0.0448    1.7897    0.0000 C   0  0
    0.6724    2.1966    0.0000 O   0  0
   -0.7552    2.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  8 11  1  0
M  END
> <Source_Id>
C06318

> <Synonyms>
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
 (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate
 Terephthalate-1,2-cis-dihydrodiol
 cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate

> <Canonical_Smiles>
O[C@H]1C=C(C=C[C@]1(O)C(=O)O)C(=O)O

> <MMDid>
3921

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
   -1.7793    0.7586    0.0000 C   0  0  1  0  0  0
   -1.7793   -0.7379    0.0000 C   0  0
   -2.1517    1.4966    0.0000 C   0  0  2  0  0  0
   -0.9690    0.8862    0.0000 N   0  0
   -2.5793    0.5483    0.0000 C   0  0
   -2.1517   -1.4724    0.0000 C   0  0  1  0  0  0
   -0.9690   -0.8586    0.0000 N   0  0
   -1.5621    2.0724    0.0000 C   0  0  1  0  0  0
   -2.9655    1.5035    0.0000 C   0  0
   -2.3655    2.2897    0.0000 C   0  0
   -0.8379    1.6862    0.0000 C   0  0
   -1.5655   -2.0379    0.0000 C   0  0  2  0  0  0
   -2.9552   -1.6035    0.0000 C   0  0
   -0.8414   -1.6655    0.0000 C   0  0
   -1.5483    2.8862    0.0000 C   0  0
   -3.3655    2.2138    0.0000 C   0  0
   -0.0897    1.9655    0.0000 C   0  0
   -1.5724   -2.8552    0.0000 C   0  0
   -0.7828   -2.2448    0.0000 C   0  0
   -3.2379   -2.3690    0.0000 C   0  0
   -0.0897   -1.9448    0.0000 C   0  0
   -2.2483    3.3000    0.0000 C   0  0
   -4.1793    2.2172    0.0000 O   0  0
   -2.9552    2.9103    0.0000 O   0  0
    0.6345    1.6621    0.0000 C   0  0
   -2.2828   -3.2655    0.0000 C   0  0
   -4.0414   -2.5000    0.0000 O   0  0
   -2.7207   -2.9931    0.0000 O   0  0
    0.6414   -1.6379    0.0000 C   0  0
   -2.2414    4.1172    0.0000 C   0  0
    1.3414    2.0759    0.0000 C   0  0  2  0  0  0
    0.8069    0.8621    0.0000 N   0  0
   -2.2862   -4.0862    0.0000 C   0  0
    1.3552   -2.0241    0.0000 C   0  0
    0.7931   -0.8379    0.0000 N   0  0
   -2.9448    4.5310    0.0000 O   0  0
   -1.5310    4.5172    0.0000 O   0  0
    1.9483    1.5345    0.0000 C   0  0
    1.3379    2.9000    0.0000 C   0  0
    0.5517    2.2828    0.0000 C   0  0
    1.6241    0.7828    0.0000 C   0  0
   -2.9966   -4.4897    0.0000 O   0  0
   -1.5862   -4.4966    0.0000 O   0  0
    1.9517   -1.4690    0.0000 C   0  0
    1.4345   -2.8345    0.0000 C   0  0
    1.6000   -0.7276    0.0000 C   0  0  2  0  0  0
    2.7621    1.5379    0.0000 C   0  0
    2.0414    3.3103    0.0000 C   0  0
    1.9241    0.0276    0.0000 C   0  0
    2.7379   -1.2552    0.0000 C   0  0
    2.1793   -3.1793    0.0000 C   0  0
    2.3966   -0.5103    0.0000 C   0  0
    3.1655    2.2483    0.0000 C   0  0
    2.0414    4.1276    0.0000 O   0  0
    2.7517    2.9035    0.0000 O   0  0
    3.3172   -1.8241    0.0000 C   0  0
    2.2586   -3.9897    0.0000 C   0  0
    3.9828    2.2552    0.0000 C   0  0
    4.1034   -1.6069    0.0000 O   0  0
    3.1138   -2.6172    0.0000 O   0  0
    1.5897   -4.4586    0.0000 O   0  0
    3.0069   -4.3241    0.0000 O   0  0
    4.3897    2.9621    0.0000 O   0  0
    4.3966    1.5448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  2  0
  8 15  1  6
  9 16  1  0
 11 17  2  0
 12 18  1  6
 12 19  1  1
 13 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 20 28  2  0
 21 29  1  0
 22 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 31 39  1  1
 31 40  1  6
 32 41  1  0
 33 42  1  0
 33 43  2  0
 34 44  2  0
 34 45  1  0
 35 46  1  0
 38 47  1  0
 39 48  1  0
 41 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  6
 47 53  1  0
 48 54  1  0
 48 55  2  0
 50 56  1  0
 51 57  1  0
 53 58  1  0
 56 59  1  0
 56 60  2  0
 57 61  1  0
 57 62  2  0
 58 63  1  0
 58 64  2  0
  8 11  1  0
 12 14  1  0
 38 41  2  0
 44 46  1  0
 46 49  1  0
M  END
> <Source_Id>
C06319

> <Synonyms>
Precorrin 6Y
 Precorrin 6B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 6Y

> <Canonical_Smiles>
C[C@@]1(CCC(=O)O)[C@@H](CC(=O)O)C2N=C1CC3=N[C@@](C)(CC4=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N4)\C=C\5/N[C@]2(C)[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
3922

> <Molecular_Formula>
C44H56N4O16

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.369136

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
   -1.7793    0.7586    0.0000 C   0  0  1  0  0  0
   -1.7793   -0.7379    0.0000 C   0  0
   -2.1517    1.4966    0.0000 C   0  0  2  0  0  0
   -0.9690    0.8862    0.0000 N   0  0
   -2.5793    0.5483    0.0000 C   0  0
   -2.1517   -1.4724    0.0000 C   0  0
   -0.9690   -0.8586    0.0000 N   0  0
   -1.5621    2.0724    0.0000 C   0  0  1  0  0  0
   -2.9655    1.5035    0.0000 C   0  0
   -2.3655    2.2897    0.0000 C   0  0
   -0.8379    1.6862    0.0000 C   0  0
   -1.5655   -2.0379    0.0000 C   0  0  2  0  0  0
   -2.9552   -1.6035    0.0000 C   0  0
   -0.8414   -1.6655    0.0000 C   0  0
   -1.5483    2.8862    0.0000 C   0  0
   -3.3655    2.2138    0.0000 C   0  0
   -0.0897    1.9655    0.0000 C   0  0
   -1.5724   -2.8552    0.0000 C   0  0
   -0.7828   -2.2448    0.0000 C   0  0
   -3.2379   -2.3690    0.0000 C   0  0
   -0.0897   -1.9448    0.0000 C   0  0
   -2.2483    3.3000    0.0000 C   0  0
   -4.1793    2.2172    0.0000 O   0  0
   -2.9552    2.9103    0.0000 O   0  0
    0.6345    1.6621    0.0000 C   0  0
   -2.2828   -3.2655    0.0000 C   0  0
   -4.0414   -2.5000    0.0000 O   0  0
   -2.7207   -2.9931    0.0000 O   0  0
    0.6414   -1.6379    0.0000 C   0  0
   -2.2414    4.1172    0.0000 C   0  0
    1.3414    2.0759    0.0000 C   0  0  2  0  0  0
    0.8069    0.8621    0.0000 N   0  0
   -2.2862   -4.0862    0.0000 C   0  0
    1.3552   -2.0241    0.0000 C   0  0
    0.7931   -0.8379    0.0000 N   0  0
   -2.9448    4.5310    0.0000 O   0  0
   -1.5310    4.5172    0.0000 O   0  0
    1.9483    1.5345    0.0000 C   0  0
    1.3379    2.9000    0.0000 C   0  0
    0.5517    2.2828    0.0000 C   0  0
    1.6241    0.7828    0.0000 C   0  0
   -2.9966   -4.4897    0.0000 O   0  0
   -1.5862   -4.4966    0.0000 O   0  0
    1.9517   -1.4690    0.0000 C   0  0
    1.4345   -2.8345    0.0000 C   0  0
    1.6000   -0.7276    0.0000 C   0  0  2  0  0  0
    2.7621    1.5379    0.0000 C   0  0
    2.0414    3.3103    0.0000 C   0  0
    1.9241    0.0276    0.0000 C   0  0
    2.7379   -1.2552    0.0000 C   0  0
    2.1793   -3.1793    0.0000 C   0  0
    2.3966   -0.5103    0.0000 C   0  0
    3.1655    2.2483    0.0000 C   0  0
    2.0414    4.1276    0.0000 O   0  0
    2.7517    2.9035    0.0000 O   0  0
    3.3172   -1.8241    0.0000 C   0  0
    2.2586   -3.9897    0.0000 C   0  0
    3.9828    2.2552    0.0000 C   0  0
    4.1034   -1.6069    0.0000 O   0  0
    3.1138   -2.6172    0.0000 O   0  0
    1.5897   -4.4586    0.0000 O   0  0
    3.0069   -4.3241    0.0000 O   0  0
    4.3897    2.9621    0.0000 O   0  0
    4.3966    1.5448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  6
  9 16  1  0
 11 17  2  0
 12 18  1  6
 12 19  1  1
 13 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 20 28  2  0
 21 29  1  0
 22 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 31 39  1  1
 31 40  1  6
 32 41  1  0
 33 42  1  0
 33 43  2  0
 34 44  2  0
 34 45  1  0
 35 46  1  0
 38 47  1  0
 39 48  1  0
 41 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  6
 47 53  1  0
 48 54  1  0
 48 55  2  0
 50 56  1  0
 51 57  1  0
 53 58  1  0
 56 59  1  0
 56 60  2  0
 57 61  1  0
 57 62  2  0
 58 63  1  0
 58 64  2  0
  8 11  1  0
 12 14  1  0
 38 41  2  0
 44 46  1  0
 46 49  1  0
M  END
> <Source_Id>
C06320

> <Synonyms>
Precorrin 6X
 Precorrin 6A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 6X

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@H](CCC(=O)O)\C\2=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)C[C@]4(C)N=C(CC5=NC(=C(CC(=O)O)[C@@]5(C)CCC(=O)O)[C@]1(C)N2)C(=C4CC(=O)O)CCC(=O)O

> <MMDid>
3923

> <Molecular_Formula>
C44H54N4O16

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.353486

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.1828    0.1000    0.0000 C   0  0  2  0  0  0
    0.5345   -0.3138    0.0000 C   0  0  2  0  0  0
   -0.9034   -0.3138    0.0000 C   0  0
   -0.1828    0.9241    0.0000 C   0  0
    0.4000    0.6828    0.0000 O   0  0
    0.5345   -1.1483    0.0000 C   0  0
    1.2483    0.1000    0.0000 O   0  0
   -0.9034   -1.1483    0.0000 C   0  0
    0.5345    1.3345    0.0000 O   0  0
   -0.8966    1.3379    0.0000 O   0  0
   -0.1828   -1.5586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
  8 11  1  0
M  END
> <Source_Id>
C06321

> <Synonyms>
1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid
 cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid

> <Canonical_Smiles>
O[C@H]1C=CC=C[C@]1(O)C(=O)O

> <MMDid>
3924

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

 56 59  0  0  1  0            999 V2000
    0.4931    2.9310    0.0000 N   0  0
    0.1759    1.6069    0.0000 C   0  0  2  0  0  0
   -0.8379    2.9310    0.0000 C   0  0
    0.4931    3.7034    0.0000 C   0  0
   -0.4517    2.0655    0.0000 O   0  0
   -0.0552    0.8931    0.0000 C   0  0  1  0  0  0
   -0.8379    3.7034    0.0000 C   0  0
   -1.5069    2.5448    0.0000 N   0  0
   -0.1724    4.0862    0.0000 N   0  0
   -1.0690    1.6172    0.0000 C   0  0  1  0  0  0
   -0.8310    0.8931    0.0000 C   0  0  1  0  0  0
    0.3966    0.2759    0.0000 O   0  0
   -1.5069    4.0828    0.0000 C   0  0
   -2.1621    2.9310    0.0000 C   0  0
   -1.7862    1.8448    0.0000 C   0  0
   -1.2207    0.3483    0.0000 O   0  0
   -2.1621    3.7034    0.0000 N   0  0
   -1.5069    4.8448    0.0000 N   0  0
   -2.8276    1.3483    0.0000 O   0  0
   -2.0310    0.3552    0.0000 P   0  0
   -4.0414    1.3379    0.0000 P   0  0
   -1.9724    1.0759    0.0000 O   0  0
   -2.7759    0.3345    0.0000 O   0  0
   -2.0379   -0.4138    0.0000 O   0  0
   -4.0414   -0.2759    0.0000 O   0  0
   -4.0345    2.1069    0.0000 O   0  0
   -4.8069    1.3483    0.0000 O   0  0
   -4.0379   -1.8276    0.0000 P   0  0
   -3.2448   -1.8103    0.0000 O   0  0
   -4.0483   -2.7276    0.0000 O   0  0
   -4.8035   -1.8138    0.0000 O   0  0
   -2.5897   -1.4345    0.0000 C   0  0
   -1.9310   -1.8138    0.0000 C   0  0
   -1.2690   -1.4345    0.0000 C   0  0
   -1.9379   -2.4931    0.0000 C   0  0
   -1.9448   -1.0241    0.0000 C   0  0
   -0.6103   -1.8103    0.0000 C   0  0
   -1.2690   -0.6690    0.0000 O   0  0
    0.0517   -1.4310    0.0000 N   0  0
   -0.6103   -2.5759    0.0000 O   0  0
    0.7103   -1.8103    0.0000 C   0  0
    1.3690   -1.4310    0.0000 C   0  0
    2.0310   -1.8103    0.0000 C   0  0
    2.6862   -1.4310    0.0000 N   0  0
    2.0310   -2.5724    0.0000 O   0  0
    3.3483   -1.8103    0.0000 C   0  0
    4.0069   -1.4310    0.0000 C   0  0
    4.6621   -1.8103    0.0000 S   0  0
    5.3241   -1.4310    0.0000 C   0  0
    5.9828   -1.8069    0.0000 C   0  0
    5.3207   -0.6690    0.0000 O   0  0
    5.9828   -2.5759    0.0000 C   0  0
    6.6448   -1.4172    0.0000 C   0  0
    6.6448   -2.9552    0.0000 C   0  0
    7.3103   -1.8069    0.0000 C   0  0
    7.3103   -2.5759    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 53 55  1  0
 54 56  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C06322

> <Synonyms>
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
 Cyclohexa-1,5-diene-1-carbonyl-CoA
 Cyclohexa-1,5-dienecarbonyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4

> <MMDid>
3925

> <Molecular_Formula>
C28H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.15708

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    0.0000   -0.4138    0.0000 C   0  0
    0.0000    0.4138    0.0000 C   0  0
   -0.7138   -0.8241    0.0000 C   0  0
    0.7138   -0.8241    0.0000 C   0  0
   -0.7138    0.8241    0.0000 C   0  0
    0.7138    0.8241    0.0000 C   0  0
   -1.4310   -0.4138    0.0000 C   0  0
    1.4310   -0.4138    0.0000 C   0  0
   -1.4310    0.4138    0.0000 C   0  0
    1.4310    0.4138    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06323
ISOQUINOLINE
DB04329

> <Synonyms>
Isoquinoline
 2-Benzazine
 Benzo[c]pyridine
isoquinoline
Isoquinoline

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Isoquinoline

> <Canonical_Smiles>
c1ccc2cnccc2c1

> <MMDid>
3926

> <Molecular_Formula>
C9H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.057849

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.0655   -0.5621    0.0000 C   0  0
   -0.0655    0.2621    0.0000 C   0  0
    0.6483   -0.9759    0.0000 C   0  0
   -0.7793   -0.9759    0.0000 C   0  0
    0.6483    0.6759    0.0000 C   0  0
   -0.7793    0.6759    0.0000 C   0  0
    1.3655   -0.5621    0.0000 C   0  0
   -1.4966   -0.5621    0.0000 C   0  0
    1.3655    0.2621    0.0000 N   0  0
    0.6483    1.5000    0.0000 O   0  0
   -1.4966    0.2621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C06324

> <Synonyms>
1(2H)-Isoquinolinone
 Isoquinolin-1(2H)-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1(2H)-Isoquinolinone

> <Canonical_Smiles>
O=C1NC=Cc2ccccc12

> <MMDid>
3927

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.5414    0.1931    0.0000 C   0  0
   -0.5414   -0.6379    0.0000 C   0  0
    0.1655    0.6069    0.0000 N   0  0
   -1.2690    0.6103    0.0000 C   0  0
    0.1655   -1.0517    0.0000 C   0  0
   -1.2621   -1.0586    0.0000 C   0  0
    0.8862    0.1931    0.0000 C   0  0
   -1.9931    0.1966    0.0000 C   0  0
    0.8862   -0.6379    0.0000 C   0  0
   -1.9862   -0.6414    0.0000 C   0  0
    1.5966    0.6069    0.0000 C   0  0
    2.3034    0.1931    0.0000 O   0  0
    1.5931    1.4276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06325
HMDB00842
QUINALDATE
DB02428

> <Synonyms>
2-Quinolinecarboxylic acid
 Quinaldinic acid
 Quinaldic acid
 2-Quinolinecarboxylate
 Quinaldate
Quinaldic acid
quinaldate
Quinaldic Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-Quinolinecarboxylic acid

> <Canonical_Smiles>
OC(=O)c1ccc2ccccc2n1

> <MMDid>
3928

> <Molecular_Formula>
C10H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.047679

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   -0.4414    0.5724    0.0000 C   0  0  1  0  0  0
   -0.4414   -0.2552    0.0000 N   0  0
    0.2759    0.9828    0.0000 C   0  0
   -1.1552    0.9828    0.0000 C   0  0
    0.2759   -0.6655    0.0000 C   0  0  1  0  0  0
    0.9897    0.5724    0.0000 C   0  0
   -1.8690    0.5724    0.0000 O   0  0
   -1.1552    1.8103    0.0000 O   0  0
    0.2759   -1.4897    0.0000 C   0  0
    0.9897   -0.2552    0.0000 C   0  0
    1.7035    0.9828    0.0000 C   0  0
   -0.4414   -1.9035    0.0000 O   0  0
    0.9897   -1.9035    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C06326

> <Synonyms>
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate

> <Canonical_Smiles>
CCC[C@H](N[C@H](C)C(=O)O)C(=O)O

> <MMDid>
3929

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910582D

 27 32  0  0  0  0            999 V2000
   15.6523  -13.4814    0.0000 C   0  0
   14.9386  -13.8922    0.0000 C   0  0
   16.3701  -13.9076    0.0000 C   0  0
   15.6663  -12.6598    0.0000 C   0  0
   14.9232  -14.7152    0.0000 C   0  0
   14.2222  -13.4674    0.0000 C   0  0
   17.0838  -13.5038    0.0000 C   0  0
   16.3631  -14.7362    0.0000 N   0  3
   16.3855  -12.2560    0.0000 C   0  0
   15.6411  -15.1414    0.0000 C   0  0
   13.5015  -13.8852    0.0000 C   0  0
   14.2277  -12.6444    0.0000 O   0  0
   17.0978  -12.6766    0.0000 C   0  0
   17.7877  -13.9230    0.0000 C   0  0
   17.0809  -15.1485    0.0000 C   0  0
   13.5099  -12.2307    0.0000 C   0  0
   17.8101  -12.2784    0.0000 C   0  0
   18.5055  -13.5136    0.0000 C   0  0
   18.5195  -12.6906    0.0000 C   0  0
   19.2809  -13.7829    0.0000 O   0  0
   19.3033  -12.4551    0.0000 O   0  0
   19.7772  -13.1253    0.0000 C   0  0
   14.2072  -15.1365    0.0000 C   0  0
   13.4945  -14.7138    0.0000 C   0  0
   12.8722  -15.2610    0.0000 O   0  0
   13.2004  -16.0218    0.0000 C   0  0
   14.0254  -15.9449    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  2  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C06327

> <Synonyms>
Chelirubine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chelirubine

> <Canonical_Smiles>
COc1cc2OCOc2c3c[n+](C)c4c5cc6OCOc6cc5ccc4c13

> <MMDid>
3930

> <Molecular_Formula>
C21H16NO5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
362.103398

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.6621    0.0000 C   0  0
    0.7172    0.2517    0.0000 C   0  0
   -0.7207    0.2517    0.0000 C   0  0
    0.0034    1.4931    0.0000 O   0  0
    0.7172   -0.5793    0.0000 C   0  0
    1.4345    0.6621    0.0000 O   0  0
   -0.7207   -0.5793    0.0000 C   0  0
   -1.4379    0.6621    0.0000 Cl  0  0
    0.0000   -0.9966    0.0000 C   0  0
    0.0034   -1.8241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  9 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C06328
6-CHQ

> <Synonyms>
6-Chlorobenzene-1,2,4-triol
 6-Chlorohydroxyquinol
6-chlorohydroxyquinol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Chlorobenzene-1,2,4-triol

> <Canonical_Smiles>
Oc1cc(O)c(O)c(Cl)c1

> <MMDid>
3931

> <Molecular_Formula>
C6H5ClO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.99272271

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.2966   -0.6586    0.0000 C   0  0
   -1.0172   -0.2414    0.0000 C   0  0
    0.4207   -0.2414    0.0000 C   0  0
   -0.2966   -1.4897    0.0000 O   0  0
   -1.0172    0.5862    0.0000 C   0  0
    1.1345   -0.6517    0.0000 C   0  0
   -0.2966    1.0000    0.0000 C   0  0
   -1.7345    1.0000    0.0000 Cl  0  0
    1.8483   -0.2379    0.0000 O   0  0
    1.1379   -1.4759    0.0000 O   0  0
   -0.2966    1.8276    0.0000 O   0  0
    0.4172    0.5862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
C06329

> <Synonyms>
2-Chloromaleylacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloromaleylacetate

> <Canonical_Smiles>
OC(=O)CC(=O)\C=C(\Cl)/C(=O)O

> <MMDid>
3932

> <Molecular_Formula>
C6H5ClO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.98255271

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.2414   -0.2069    0.0000 C   0  0
   -0.2379    0.6241    0.0000 C   0  0
    0.4759   -0.6207    0.0000 C   0  0
   -0.9552   -0.6172    0.0000 C   0  0
    0.4828    1.0379    0.0000 N   0  0
   -0.9552    1.0414    0.0000 C   0  0
    1.1966   -0.2138    0.0000 C   0  0
    0.4724   -1.4483    0.0000 O   0  0
   -1.6759   -0.2069    0.0000 C   0  0
    1.2000    0.6172    0.0000 C   0  0
   -1.6759    0.6241    0.0000 C   0  0
    1.9069   -0.6276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C06330
QUINOLIN-34-DIOL

> <Synonyms>
Quinoline-3,4-diol
 3,4-Dihydroxyquinoline
quinolin-3,4-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quinoline-3,4-diol

> <Canonical_Smiles>
Oc1cnc2ccccc2c1O

> <MMDid>
3933

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.3897   -0.2862    0.0000 C   0  0
   -0.3862    0.5448    0.0000 C   0  0
    0.3276   -0.7000    0.0000 C   0  0
   -1.1000   -0.6966    0.0000 C   0  0
    0.3345    0.9586    0.0000 N   0  0
   -1.1000    0.9621    0.0000 C   0  0
    1.0483   -0.2897    0.0000 C   0  0
    0.3241   -1.5241    0.0000 O   0  0
   -1.8207   -0.2862    0.0000 C   0  0
    1.0517    0.5379    0.0000 C   0  0
   -1.8207    0.5448    0.0000 C   0  0
    1.7621   -0.7069    0.0000 O   0  0
    1.7690    0.9483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C06331

> <Synonyms>
2-Methylquinoline-3,4-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylquinoline-3,4-diol

> <Canonical_Smiles>
Cc1nc2ccccc2c(O)c1O

> <MMDid>
3934

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.1103    0.7000    0.0000 C   0  0
   -0.1103   -0.1310    0.0000 C   0  0
   -0.8310    1.1138    0.0000 C   0  0
    0.6069    1.1138    0.0000 C   0  0
   -0.8310   -0.5414    0.0000 C   0  0
    0.6069   -0.5414    0.0000 N   0  0
   -1.5448    0.7000    0.0000 C   0  0
    1.3241    0.7034    0.0000 O   0  0
    0.6103    1.9448    0.0000 O   0  0
   -1.5448   -0.1310    0.0000 C   0  0
    0.6103   -1.3690    0.0000 C   0  0
    1.3241   -1.7793    0.0000 C   0  0
   -0.1034   -1.7828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  7 10  1  0
M  END
> <Source_Id>
C06332

> <Synonyms>
N-Acetylanthranilate
 2-(Acetylamino)-benzoic acid
 N-acetylanthranilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylanthranilate

> <Canonical_Smiles>
CC(=O)Nc1ccccc1C(=O)O

> <MMDid>
3935

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1345    0.0586    0.0000 C   0  0
    0.5586   -0.3517    0.0000 C   0  0
   -0.8379   -0.3517    0.0000 C   0  0
   -0.1345    0.8655    0.0000 S   0  0
    0.5586   -1.1586    0.0000 C   0  0
    1.2621    0.0586    0.0000 N   0  0
   -0.8379   -1.1586    0.0000 C   0  0
   -0.1000    1.8517    0.0000 O   0  0
    0.7138    0.8724    0.0000 O   0  0
   -0.9103    0.8759    0.0000 O   0  0
   -0.1345   -1.5586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  4 10  2  0
  5 11  2  0
  7 11  1  0
M  END
> <Source_Id>
C06333
2-AMINOBENZENESULFONATE

> <Synonyms>
2-Aminobenzenesulfonate
 2-Aminobenzenesulfonic acid
 o-Aminobenzenesulfonic acid
 Orthanilic acid
orthanilate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Aminobenzenesulfonate

> <Canonical_Smiles>
Nc1ccccc1S(=O)(=O)O

> <MMDid>
3936

> <Molecular_Formula>
C6H7NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.014665

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1379    0.2069    0.0000 C   0  0
    0.5586   -0.2034    0.0000 C   0  0
   -0.8414   -0.2034    0.0000 C   0  0
   -0.1345    1.0138    0.0000 S   0  0
    0.5586   -1.0103    0.0000 C   0  0
   -0.8414   -1.0103    0.0000 C   0  0
   -0.1034    2.0000    0.0000 O   0  0
    0.7138    1.0207    0.0000 O   0  0
   -0.9103    1.0241    0.0000 O   0  0
   -0.1379   -1.4103    0.0000 C   0  0
    1.2724   -1.4241    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 10  1  0
M  END
> <Source_Id>
C06334

> <Synonyms>
3-Aminobenzenesulfonate
 3-Aminobenzenesulfonic acid
 m-Aminobenzenesulfonic acid
 Metanilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Aminobenzenesulfonate

> <Canonical_Smiles>
Nc1cccc(c1)S(=O)(=O)O

> <MMDid>
3937

> <Molecular_Formula>
C6H7NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.014665

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.0069    1.0862    0.0000 S   0  0
   -0.0069    0.2793    0.0000 C   0  0
    0.0241    2.0724    0.0000 O   0  0
    0.8414    1.0966    0.0000 O   0  0
   -0.7828    1.0966    0.0000 O   0  0
   -0.7138   -0.1276    0.0000 C   0  0
    0.6862   -0.1276    0.0000 C   0  0
   -0.7138   -0.9379    0.0000 C   0  0
    0.6862   -0.9379    0.0000 C   0  0
   -0.0069   -1.3379    0.0000 C   0  0
   -0.0069   -2.1621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  2  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 10  2  0
M  END
> <Source_Id>
C06335

> <Synonyms>
4-Aminobenzenesulfonate
 4-Aminobenzenesulfonic acid
 p-Aminobenzenesulfonic acid
 Sulfanilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Aminobenzenesulfonate

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)O

> <MMDid>
3938

> <Molecular_Formula>
C6H7NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.014665

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0621   -0.3069    0.0000 C   0  0
    0.0621    0.5103    0.0000 C   0  0
    0.7655   -0.7103    0.0000 S   0  0
   -0.6414   -0.7034    0.0000 C   0  0
   -0.6448    0.9207    0.0000 C   0  0
    0.7793    0.9276    0.0000 O   0  0
    1.6069   -1.2379    0.0000 O   0  0
    1.1621   -0.0414    0.0000 O   0  0
    0.1897   -1.3103    0.0000 O   0  0
   -1.3483   -0.3000    0.0000 C   0  0
   -1.3448    0.5034    0.0000 C   0  0
   -0.6483    1.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
 10 11  2  0
M  END
> <Source_Id>
C06336
3-SULFOCATECHOL

> <Synonyms>
3-Sulfocatechol
 2,3-Dihydroxybenzenesulfonate
3-sulfocatechol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Sulfocatechol

> <Canonical_Smiles>
Oc1cccc(c1O)S(=O)(=O)O

> <MMDid>
3939

> <Molecular_Formula>
C6H6O5S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.993596

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000   -0.8172    0.0000 C   0  0
    0.0034   -1.6552    0.0000 C   0  0
   -0.7172   -0.4069    0.0000 C   0  0
    0.7069   -0.4069    0.0000 C   0  0
    0.7310   -2.0690    0.0000 O   0  0
   -0.7241   -2.0724    0.0000 O   0  0
   -0.7172    0.4138    0.0000 C   0  0
    0.7069    0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.0000    1.6448    0.0000 C   0  0
    0.7276    2.0655    0.0000 O   0  0
   -0.7241    2.0690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  9  2  0
M  END
> <Source_Id>
C06337
HMDB02428
TEREPHTHALATE

> <Synonyms>
Terephthalate
 Terephthalic acid
 1,4-Benzenedicarboxylic acid
Terephthalic acid
terephthalate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Terephthalate

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)C(=O)O

> <MMDid>
3940

> <Molecular_Formula>
C8H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.02661

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.1966    0.3414    0.0000 C   0  0
   -0.2000   -0.4897    0.0000 C   0  0
    0.5241    0.7552    0.0000 N   0  0
   -0.9103    0.7586    0.0000 C   0  0
    0.5172   -0.9034    0.0000 C   0  0
   -0.9103   -0.9000    0.0000 C   0  0
    1.2414    0.3345    0.0000 C   0  0
   -1.6310    0.3414    0.0000 C   0  0
    1.2379   -0.4931    0.0000 C   0  0
   -1.6310   -0.4897    0.0000 C   0  0
    1.9586    0.7448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06338
QUINOLIN-2-OL

> <Synonyms>
Quinolin-2-ol
 2-Quinolone
 2-Hydroxyquinoline
 2-Quinolinol
quinolin-2-ol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quinolin-2-ol

> <Canonical_Smiles>
Oc1ccc2ccccc2n1

> <MMDid>
3941

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.0517   -0.2862    0.0000 C   0  0
    0.0552    0.5448    0.0000 C   0  0
   -0.6621   -0.7000    0.0000 C   0  0
    0.7690   -0.7000    0.0000 C   0  0
    0.7759    0.9552    0.0000 N   0  0
   -0.6621    0.9586    0.0000 C   0  0
   -1.3828   -0.2862    0.0000 C   0  0
   -0.6586   -1.5241    0.0000 O   0  0
    1.4897   -0.2931    0.0000 C   0  0
    1.4931    0.5379    0.0000 C   0  0
   -1.3828    0.5448    0.0000 C   0  0
   -2.0966   -0.7000    0.0000 O   0  0
    2.2103    0.9448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C06339
256-TRIHYDROXY-56-DIHYDROQUINOLINE

> <Synonyms>
2,5,6-Trihydroxy-5,6-dihydroquinoline
2,5,6-trihydroxy-5,6-dihydroquinoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5,6-Trihydroxy-5,6-dihydroquinoline

> <Canonical_Smiles>
OC1C=Cc2nc(O)ccc2C1O

> <MMDid>
3942

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   24.5342  -20.0719    0.0000 C   0  0  1  0  0  0
   23.3606  -20.7492    0.0000 C   0  0  1  0  0  0
   24.5342  -18.7173    0.0000 C   0  0  1  0  0  0
   26.8814  -20.0719    0.0000 C   0  0
   22.1928  -20.0719    0.0000 C   0  0  1  0  0  0
   23.3547  -22.1038    0.0000 C   0  0  1  0  0  0
   25.7196  -18.0400    0.0000 C   0  0  2  0  0  0
   23.3606  -18.0400    0.0000 C   0  0
   24.5283  -17.3627    0.0000 C   0  0
   26.8814  -18.7173    0.0000 C   0  0
   21.0076  -20.7492    0.0000 C   0  0  2  0  0  0
   22.1928  -18.7173    0.0000 C   0  0
   22.1928  -22.7810    0.0000 C   0  0
   25.7196  -16.6853    0.0000 C   0  0  1  0  0  0
   21.0076  -22.1038    0.0000 C   0  0
   19.8398  -20.0719    0.0000 C   0  0
   20.9959  -19.3946    0.0000 C   0  0
   26.9165  -15.9963    0.0000 C   0  0
   24.5166  -15.9905    0.0000 C   0  0
   19.8398  -22.7810    0.0000 C   0  0
   18.6664  -20.7492    0.0000 C   0  0
   28.1136  -16.6911    0.0000 C   0  0
   18.6664  -22.1038    0.0000 C   0  0  2  0  0  0
   29.3104  -15.9963    0.0000 C   0  0
   17.4811  -22.7810    0.0000 O   0  0
   30.5131  -16.6911    0.0000 C   0  0
   31.7101  -16.0020    0.0000 C   0  0
   30.5073  -18.0751    0.0000 C   0  0
   32.9216  -16.7036    0.0000 O   0  0
   24.5829  -22.8130    0.0000 O   0  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  1  2  1  0
  1  3  1  0
 27 29  1  0
  6 30  1  6
M  END
> <Source_Id>
C06341
HMDB06281
LMST04030081
M_xoltri27_r

> <Synonyms>
7alpha,27-Dihydroxycholesterol
 Cholest-5-ene-3beta,7alpha,26-triol
 Cholest-5-ene-3beta,7alpha,27-triol
7-a,27-dihydroxycholesterol
LMST04030081
7-alpha,27-Dihydroxycholesterol

> <Source>
KEGG_Compound
HMDB
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7alpha,27-Dihydroxycholesterol

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3943

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.1207    0.2103    0.0000 C   0  0
   -0.1241   -0.6207    0.0000 C   0  0
   -0.8345    0.6276    0.0000 C   0  0
    0.6000    0.6241    0.0000 N   0  0
    0.5931   -1.0345    0.0000 C   0  0
   -0.8345   -1.0310    0.0000 C   0  0
   -1.5552    0.2103    0.0000 C   0  0
   -0.8345    1.4517    0.0000 O   0  0
    1.3172    0.2034    0.0000 C   0  0
    1.3138   -0.6276    0.0000 C   0  0
   -1.5552   -0.6207    0.0000 C   0  0
    2.0345    0.6103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C06342
QUINOLIN-28-DIOL

> <Synonyms>
Quinolin-2,8-diol
quinolin-2,8-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quinolin-2,8-diol

> <Canonical_Smiles>
Oc1ccc2cccc(O)c2n1

> <MMDid>
3944

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.0655    0.5655    0.0000 C   0  0
   -0.0690   -0.2621    0.0000 C   0  0
    0.6552    0.9793    0.0000 N   0  0
   -0.7793    0.9828    0.0000 C   0  0
    0.6483   -0.6793    0.0000 C   0  0
   -0.7793   -0.6759    0.0000 C   0  0
    1.3724    0.5586    0.0000 C   0  0
   -1.5000    0.5655    0.0000 C   0  0
    1.3690   -0.2690    0.0000 C   0  0
    0.6448   -1.5035    0.0000 O   0  0
   -1.5000   -0.2621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C06343
QUINOLIN-4-OL

> <Synonyms>
Quinolin-4-ol
quinolin-4-ol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quinolin-4-ol

> <Canonical_Smiles>
Oc1ccnc2ccccc12

> <MMDid>
3945

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.2759    0.2897    0.0000 C   0  0
   -0.2793   -0.5414    0.0000 C   0  0
   -0.9931    0.7069    0.0000 C   0  0
    0.4448    0.7034    0.0000 N   0  0
    0.4379   -0.9552    0.0000 C   0  0
   -0.9931   -0.9517    0.0000 C   0  0
   -1.7103    0.2897    0.0000 C   0  0
   -0.9897    1.5310    0.0000 O   0  0
    1.1621    0.2828    0.0000 C   0  0
    1.1586   -0.5448    0.0000 C   0  0
   -1.7103   -0.5414    0.0000 C   0  0
    1.8793    0.6931    0.0000 O   0  0
    1.8690   -0.9621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C06344

> <Synonyms>
3-Methyl-quinolin-2,8-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methyl-quinolin-2,8-diol

> <Canonical_Smiles>
Cc1cc2cccc(O)c2nc1O

> <MMDid>
3946

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.3621   -0.4138    0.0000 C   0  0
   -0.3586    0.4172    0.0000 C   0  0
    0.3552   -0.8276    0.0000 C   0  0
   -1.0724   -0.8241    0.0000 C   0  0
    0.3621    0.8310    0.0000 N   0  0
   -1.0724    0.8345    0.0000 C   0  0
    1.0759   -0.4172    0.0000 C   0  0
   -1.7931   -0.4138    0.0000 C   0  0
    1.0793    0.4103    0.0000 C   0  0
   -1.7931    0.4172    0.0000 C   0  0
    1.7897   -0.8345    0.0000 C   0  0
    1.7966    0.8207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06345

> <Synonyms>
3-Methyl-quinolin-2-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methyl-quinolin-2-ol

> <Canonical_Smiles>
Cc1cc2ccccc2nc1O

> <MMDid>
3947

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.6448   -0.5724    0.0000 C   0  0
    0.0724   -0.1586    0.0000 C   0  0
   -0.6483   -1.4034    0.0000 C   0  0
   -1.3621   -0.1552    0.0000 C   0  0
    0.0759    0.6655    0.0000 C   0  0
    0.7897   -0.5793    0.0000 N   0  0
   -1.3621   -1.8138    0.0000 C   0  0
    0.0655   -1.8172    0.0000 C   0  0
   -2.0828   -0.5724    0.0000 C   0  0
    0.7931    1.0759    0.0000 C   0  0
    0.7862   -1.4103    0.0000 C   0  0
   -2.0828   -1.4034    0.0000 C   0  0
   -2.7966   -0.1621    0.0000 O   0  0
    1.5035    0.6586    0.0000 C   0  0
    0.7931    1.9000    0.0000 C   0  0
   -2.7966   -1.8172    0.0000 O   0  0
    2.2207    1.0690    0.0000 C   0  0
    1.5103    2.3069    0.0000 C   0  0
    2.2241    1.8931    0.0000 C   0  0
    2.9379    2.3034    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
  8 11  1  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C06346
R-NORCOCLAURINE
S-NORCOCLAURINE

> <Synonyms>
(R,S)-Norcoclaurine
 Norcoclaurine
 6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline
(R)-norcoclaurine
(S)-norcoclaurine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R,S)-Norcoclaurine

> <Canonical_Smiles>
Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1

> <MMDid>
3948

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.6448   -0.5724    0.0000 C   0  0
    0.0724   -0.1586    0.0000 C   0  0  1  0  0  0
   -0.6483   -1.4034    0.0000 C   0  0
   -1.3621   -0.1552    0.0000 C   0  0
    0.0759    0.6655    0.0000 C   0  0
    0.7897   -0.5793    0.0000 N   0  0
   -1.3621   -1.8138    0.0000 C   0  0
    0.0655   -1.8172    0.0000 C   0  0
   -2.0828   -0.5724    0.0000 C   0  0
    0.7931    1.0759    0.0000 C   0  0
    0.7862   -1.4103    0.0000 C   0  0
   -2.0828   -1.4034    0.0000 C   0  0
   -2.7966   -0.1621    0.0000 O   0  0
    1.5035    0.6586    0.0000 C   0  0
    0.7931    1.9000    0.0000 C   0  0
   -2.7966   -1.8172    0.0000 O   0  0
    2.2207    1.0690    0.0000 C   0  0
    1.5103    2.3069    0.0000 C   0  0
    2.2241    1.8931    0.0000 C   0  0
    2.9379    2.3034    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
  8 11  1  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C06347

> <Synonyms>
(R)-Norcoclaurine
 6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline
 (+)-Demethylcoclaurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Norcoclaurine

> <Canonical_Smiles>
Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1

> <MMDid>
3949

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.4793   -0.5069    0.0000 C   0  0
    0.2414   -0.0931    0.0000 C   0  0
   -0.4828   -1.3345    0.0000 C   0  0
   -1.1966   -0.0897    0.0000 C   0  0
    0.2448    0.7310    0.0000 C   0  0
    0.9586   -0.5138    0.0000 N   0  0
   -1.1966   -1.7483    0.0000 C   0  0
    0.2345   -1.7517    0.0000 C   0  0
   -1.9172   -0.5069    0.0000 C   0  0
    0.9621    1.1414    0.0000 C   0  0
    0.9552   -1.3414    0.0000 C   0  0
   -1.9172   -1.3345    0.0000 C   0  0
   -2.6310   -0.0931    0.0000 O   0  0
    1.6724    0.7241    0.0000 C   0  0
    0.9621    1.9655    0.0000 C   0  0
   -2.6310   -1.7483    0.0000 O   0  0
    2.3862    1.1345    0.0000 C   0  0
    1.6793    2.3759    0.0000 C   0  0
   -3.3448   -1.3379    0.0000 C   0  0
    2.3897    1.9586    0.0000 C   0  0
    3.1069    2.3690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 20 21  1  0
  8 11  1  0
  9 12  1  0
 18 20  1  0
M  END
> <Source_Id>
C06348
R-COCLAURINE
S-COCLAURINE

> <Synonyms>
(R,S)-Coclaurine
 Coclaurine
 6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline
(R)-coclaurine
(S)-coclaurine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R,S)-Coclaurine

> <Canonical_Smiles>
COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O

> <MMDid>
3950

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -0.4793   -0.5069    0.0000 C   0  0
    0.2414   -0.0931    0.0000 C   0  0  1  0  0  0
   -0.4828   -1.3345    0.0000 C   0  0
   -1.1966   -0.0897    0.0000 C   0  0
    0.2448    0.7310    0.0000 C   0  0
    0.9586   -0.5138    0.0000 N   0  0
   -1.1966   -1.7483    0.0000 C   0  0
    0.2345   -1.7517    0.0000 C   0  0
   -1.9172   -0.5069    0.0000 C   0  0
    0.9621    1.1414    0.0000 C   0  0
    0.9552   -1.3414    0.0000 C   0  0
   -1.9172   -1.3345    0.0000 C   0  0
   -2.6310   -0.0931    0.0000 O   0  0
    1.6724    0.7241    0.0000 C   0  0
    0.9621    1.9655    0.0000 C   0  0
   -2.6310   -1.7483    0.0000 O   0  0
    2.3862    1.1345    0.0000 C   0  0
    1.6793    2.3759    0.0000 C   0  0
   -3.3448   -1.3379    0.0000 C   0  0
    2.3897    1.9586    0.0000 C   0  0
    3.1069    2.3690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 20 21  1  0
  8 11  1  0
  9 12  1  0
 18 20  1  0
M  END
> <Source_Id>
C06349

> <Synonyms>
(R)-Coclaurine
 6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline
 (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7- isoquinolinol
 Machiline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Coclaurine

> <Canonical_Smiles>
COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O

> <MMDid>
3951

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.7828   -0.6103    0.0000 C   0  0
   -0.0690   -0.1966    0.0000 C   0  0
   -0.7828   -1.4345    0.0000 C   0  0
   -1.4966   -0.1966    0.0000 C   0  0
   -0.0690    0.6276    0.0000 C   0  0
    0.6483   -0.6103    0.0000 N   0  0
   -1.4966   -1.8448    0.0000 C   0  0
   -0.0690   -1.8448    0.0000 C   0  0
   -2.2138   -0.6103    0.0000 C   0  0
    0.6448    1.0414    0.0000 C   0  0
    0.6483   -1.4345    0.0000 C   0  0
   -2.2138   -1.4345    0.0000 C   0  0
   -2.9276   -0.1966    0.0000 O   0  0
    1.3621    0.6276    0.0000 C   0  0
    0.6448    1.8655    0.0000 C   0  0
   -2.9276   -1.8483    0.0000 O   0  0
    2.0759    1.0414    0.0000 C   0  0
    1.3621    2.2793    0.0000 C   0  0
    2.0759    1.8655    0.0000 C   0  0
    2.7897    0.6276    0.0000 O   0  0
    2.7897    2.2793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
  8 11  1  0
  9 12  1  0
 18 19  2  0
M  END
> <Source_Id>
C06350
S-NORLAUDANOSOLINE

> <Synonyms>
(R,S)-Norlaudanosoline
 Norlaudanosoline
 Tetrahydropapaveroline
S-norlaudanosoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R,S)-Norlaudanosoline

> <Canonical_Smiles>
Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O

> <MMDid>
3952

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -0.7828    0.6103    0.0000 C   0  0
   -0.0690    0.1966    0.0000 C   0  0  1  0  0  0
   -0.7828    1.4345    0.0000 C   0  0
   -1.4966    0.1966    0.0000 C   0  0
   -0.0690   -0.6276    0.0000 C   0  0
    0.6483    0.6103    0.0000 N   0  0
   -1.4966    1.8448    0.0000 C   0  0
   -0.0690    1.8448    0.0000 C   0  0
   -2.2138    0.6103    0.0000 C   0  0
    0.6448   -1.0414    0.0000 C   0  0
    0.6483    1.4345    0.0000 C   0  0
   -2.2138    1.4345    0.0000 C   0  0
   -2.9276    0.1966    0.0000 O   0  0
    1.3621   -0.6276    0.0000 C   0  0
    0.6448   -1.8655    0.0000 C   0  0
   -2.9276    1.8483    0.0000 O   0  0
    2.0759   -1.0414    0.0000 C   0  0
    1.3621   -2.2793    0.0000 C   0  0
    2.0759   -1.8655    0.0000 C   0  0
    2.7897   -0.6276    0.0000 O   0  0
    2.7897   -2.2793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
  8 11  1  0
  9 12  1  0
 18 19  2  0
M  END
> <Source_Id>
C06351

> <Synonyms>
(R)-Norlaudanosoline
 (R)-Tetrahydropapaveroline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Norlaudanosoline

> <Canonical_Smiles>
Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O

> <MMDid>
3953

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   -0.0483   -0.6690    0.0000 C   0  0  1  0  0  0
    0.6655   -0.2483    0.0000 C   0  0  1  0  0  0
   -0.7724   -0.2655    0.0000 C   0  0  2  0  0  0
   -0.0414   -1.4966    0.0000 O   0  0
    0.6586    0.5793    0.0000 C   0  0  2  0  0  0
    1.3862   -0.6552    0.0000 O   0  0
   -0.7793    0.5655    0.0000 C   0  0  2  0  0  0
   -1.4862   -0.6862    0.0000 O   0  0
    0.6828   -1.9035    0.0000 C   0  0
   -0.0655    0.9897    0.0000 C   0  0  1  0  0  0
    1.3724    1.0000    0.0000 O   0  0
   -1.5035    0.9759    0.0000 O   0  0
   -0.0724    1.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  7 12  1  1
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C06352

> <Synonyms>
4-O-Methyl-myo-inositol
 1D-4-O-Methyl-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-O-Methyl-myo-inositol

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
3954

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.6103    0.2793    0.0000 C   0  0  1  0  0  0
    0.1034    0.7034    0.0000 C   0  0  2  0  0  0
   -0.6034   -0.5517    0.0000 C   0  0  1  0  0  0
   -1.3345    0.6897    0.0000 O   0  0
    0.8276    0.2931    0.0000 C   0  0  1  0  0  0
    0.0966    1.5345    0.0000 O   0  0
    0.1207   -0.9552    0.0000 C   0  0  2  0  0  0
   -1.3172   -0.9724    0.0000 O   0  0
   -1.3414    1.5138    0.0000 C   0  0
    0.8345   -0.5345    0.0000 C   0  0  2  0  0  0
    1.5414    0.7172    0.0000 O   0  0
    0.1276   -1.7828    0.0000 O   0  0
    1.5552   -0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  7 12  1  6
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C06353

> <Synonyms>
6-O-Methyl-myo-inositol
 1D-6-O-Methyl-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-Methyl-myo-inositol

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3955

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.7172    0.2379    0.0000 C   0  0
    0.0000    0.6517    0.0000 C   0  0
   -0.7172   -0.5897    0.0000 C   0  0
   -1.4345    0.6517    0.0000 C   0  0
    0.7207    0.2379    0.0000 C   0  0
    0.0000    1.4793    0.0000 O   0  0
   -1.4345   -1.0069    0.0000 C   0  0
   -2.1552    0.2379    0.0000 C   0  0
    0.7138   -0.5897    0.0000 C   0  0
    1.4345    0.6517    0.0000 C   0  0
   -2.1552   -0.5897    0.0000 C   0  0
    1.4345   -1.0069    0.0000 C   0  0
    2.1517    0.2379    0.0000 C   0  0
    2.1517   -0.5931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
  8 11  2  0
 13 14  1  0
M  END
> <Source_Id>
C06354
DB01878

> <Synonyms>
Benzophenone
 Diphenyl ketone
Benzophenone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzophenone

> <Canonical_Smiles>
O=C(c1ccccc1)c2ccccc2

> <MMDid>
3956

> <Molecular_Formula>
C13H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.073165

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -0.6379    0.2310    0.0000 C   0  0
    0.0793    0.6448    0.0000 C   0  0
   -0.6379   -0.5966    0.0000 C   0  0
   -1.3552    0.6448    0.0000 C   0  0
    0.8000    0.2310    0.0000 C   0  0
    0.0828    1.4724    0.0000 O   0  0
   -1.3552   -1.0138    0.0000 C   0  0
    0.0759   -1.0103    0.0000 O   0  0
   -2.0759    0.2310    0.0000 C   0  0
   -1.3517    1.4690    0.0000 O   0  0
    1.5138    0.6448    0.0000 C   0  0
    0.7966   -0.5966    0.0000 C   0  0
   -2.0759   -0.5966    0.0000 C   0  0
    2.2345    0.2310    0.0000 C   0  0
    1.5138   -1.0138    0.0000 C   0  0
   -2.7897   -1.0103    0.0000 O   0  0
    2.2310   -0.6000    0.0000 C   0  0
    2.9483    0.6448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
  9 13  2  0
 15 17  2  0
M  END
> <Source_Id>
C06355
2346-TETRAHYDROXYBENZOPHENONE

> <Synonyms>
2,3',4,6-Tetrahydroxybenzophenone
2,3',4,6-tetrahydroxybenzophenone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3',4,6-Tetrahydroxybenzophenone

> <Canonical_Smiles>
Oc1cccc(c1)C(=O)c2c(O)cc(O)cc2O

> <MMDid>
3957

> <Molecular_Formula>
C13H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.052825

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -0.4655    0.2690    0.0000 C   0  0
    0.2552    0.6828    0.0000 C   0  0
   -0.4655   -0.5586    0.0000 C   0  0
   -1.1793    0.6828    0.0000 C   0  0
    0.9724    0.2690    0.0000 C   0  0
    0.2552    1.5103    0.0000 O   0  0
   -1.1793   -0.9759    0.0000 C   0  0
    0.2517   -0.9724    0.0000 O   0  0
   -1.9000    0.2690    0.0000 C   0  0
   -1.1793    1.5069    0.0000 O   0  0
    0.9690   -0.5586    0.0000 C   0  0
    1.6897    0.6828    0.0000 C   0  0
   -1.9000   -0.5586    0.0000 C   0  0
    1.6862   -0.9759    0.0000 C   0  0
    2.4069    0.2690    0.0000 C   0  0
   -2.6172   -0.9724    0.0000 O   0  0
    2.4069   -0.5621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
  9 13  2  0
 15 17  1  0
M  END
> <Source_Id>
C06356
CPD-6881

> <Synonyms>
2,4,6-Trihydroxybenzophenone
2,4,6-trihydroxybenzophenone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4,6-Trihydroxybenzophenone

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)c2ccccc2)c(O)c1

> <MMDid>
3958

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.4138   -0.5207    0.0000 C   0  0
    0.4172    0.3069    0.0000 C   0  0
   -0.3034   -0.9276    0.0000 C   0  0
    1.1310   -0.9345    0.0000 C   0  0
   -0.2966    0.7276    0.0000 C   0  0
   -0.3069   -1.7586    0.0000 C   0  0
    1.1241   -1.7655    0.0000 C   0  0
   -0.2931    1.5552    0.0000 C   0  0
    0.4034   -2.1759    0.0000 C   0  0
   -1.0069    1.9724    0.0000 O   0  0
    0.4241    1.9655    0.0000 O   0  0
   -1.7241    1.5655    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C06358

> <Synonyms>
Methyl cinnamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl cinnamate

> <Canonical_Smiles>
COC(=O)\C=C\c1ccccc1

> <MMDid>
3959

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.6000   -0.6759    0.0000 C   0  0
    0.6069    0.1517    0.0000 C   0  0
    1.3138   -1.1000    0.0000 C   0  0
   -0.1172   -1.0862    0.0000 C   0  0
   -0.1034    0.5759    0.0000 C   0  0
    1.3069   -1.9276    0.0000 C   0  0
   -0.1241   -1.9172    0.0000 C   0  0
   -0.0966    1.4034    0.0000 C   0  0
    0.5862   -2.3345    0.0000 C   0  0
   -0.8103    1.8241    0.0000 O   0  0
    0.6207    1.8103    0.0000 O   0  0
   -1.5310    1.4207    0.0000 C   0  0
   -2.2414    1.8414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  7  9  2  0
M  END
> <Source_Id>
C06359

> <Synonyms>
Ethyl cinnamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl cinnamate

> <Canonical_Smiles>
CCOC(=O)\C=C\c1ccccc1

> <MMDid>
3960

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.6586   -1.0414    0.0000 C   0  0
    0.6655   -0.2103    0.0000 C   0  0
   -0.0552   -1.4448    0.0000 C   0  0
    1.3759   -1.4517    0.0000 C   0  0
   -0.0483    0.2103    0.0000 C   0  0
   -0.0621   -2.2759    0.0000 C   0  0
    1.3724   -2.2828    0.0000 C   0  0
   -0.0448    1.0379    0.0000 C   0  0
    0.6517   -2.6966    0.0000 C   0  0
   -0.7621    1.4552    0.0000 O   0  0
    0.6724    1.4483    0.0000 O   0  0
   -0.7586    2.2793    0.0000 C   0  0
   -1.4724    2.6931    0.0000 C   0  0
   -2.1897    2.2862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  7  9  1  0
M  END
> <Source_Id>
C06360

> <Synonyms>
Propyl cinnamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propyl cinnamate

> <Canonical_Smiles>
CCCOC(=O)\C=C\c1ccccc1

> <MMDid>
3961

> <Molecular_Formula>
C12H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.09938

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0000    0.2241    0.0000 N   0  0
   -0.7172   -0.1862    0.0000 C   0  0
    0.7172   -0.1862    0.0000 C   0  0
   -1.4379    0.2241    0.0000 C   0  0
    1.4379    0.2241    0.0000 C   0  0
   -2.1552   -0.1862    0.0000 C   0  0
    2.1552   -0.1862    0.0000 C   0  0
   -2.8690    0.2241    0.0000 C   0  0
    2.8690    0.2241    0.0000 C   0  0
   -3.5897   -0.1862    0.0000 N   0  0
    3.5897   -0.1862    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C06366
CPD-1821

> <Synonyms>
Homospermidine
 sym-Homospermidine
sym-homospermidine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Homospermidine

> <Canonical_Smiles>
NCCCCNCCCCN

> <MMDid>
3962

> <Molecular_Formula>
C8H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.173547

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   17.0072  -14.9316    0.0000 P   0  0
   16.1839  -14.9281    0.0000 O   0  0
   17.8374  -14.9316    0.0000 C   0  0
   17.0003  -15.7625    0.0000 O   0  0
   17.0003  -14.1125    0.0000 O   0  0
   15.4655  -14.5259    0.0000 C   0  0
   15.4655  -13.6949    0.0000 C   0  0
   14.7547  -14.9316    0.0000 C   0  0
   16.1839  -13.2850    0.0000 O   0  0
   14.7513  -13.2850    0.0000 O   0  0
   18.2525  -14.2151    0.0000 O   0  0
   18.2525  -15.6523    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  3 11  2  0
  1  2  1  0
  3 12  1  0
M  END
> <Source_Id>
C06367
1-CARBOXYVINYL-CARBOXYPHOSPHONATE

> <Synonyms>
1-Carboxyvinyl carboxyphosphonate
 Carboxyphosphonoenolpyruvate
1-carboxyvinyl carboxyphosphonate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Carboxyvinyl carboxyphosphonate

> <Canonical_Smiles>
OC(=O)C(=C)OP(=O)(O)C(=O)O

> <MMDid>
3963

> <Molecular_Formula>
C4H5O7P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.977292

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   17.0530  -14.4983    0.0000 P   0  0
   17.0461  -15.3208    0.0000 O   0  0
   17.0461  -13.6792    0.0000 O   0  0
   16.2208  -14.4958    0.0000 C   0  0
   15.5083  -14.0792    0.0000 C   0  0
   14.7917  -14.4958    0.0000 C   0  0
   15.5000  -13.2500    0.0000 O   0  0
   14.7875  -15.3208    0.0000 O   0  0
   14.0768  -14.0800    0.0000 O   0  0
  4  5  1  0
  1  2  1  0
  5  6  1  0
  1  3  2  0
  5  7  2  0
  6  8  2  0
  1  4  1  0
  6  9  1  0
M  END
> <Source_Id>
C06368
3-HYDROHYDROXYPHOSPHORYLPYRUVATE

> <Synonyms>
3-(Hydrohydroxyphosphoryl)pyruvate
 (Hydroxyphosphinyl)pyruvate
3-hydrohydroxyphosphorylpyruvate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(Hydrohydroxyphosphoryl)pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CP(=O)O

> <MMDid>
3964

> <Molecular_Formula>
C3H5O5P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.987462

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   -1.9414    0.3448    0.0000 P   0  0
   -1.0828    0.3310    0.0000 O   0  0
   -2.6828    0.1241    0.0000 O   0  0
   -1.5241   -0.3586    0.0000 O   0  0
   -1.9414    1.1966    0.0000 O   0  0
   -0.3690    0.7448    0.0000 C   0  0
    0.3448    0.3310    0.0000 C   0  0  2  0  0  0
    0.3448   -0.4931    0.0000 C   0  0  2  0  0  0
    1.0621    0.7448    0.0000 O   0  0
    1.0621   -0.9069    0.0000 C   0  0  1  0  0  0
   -0.3690   -0.9069    0.0000 O   0  0
    1.7724    0.3310    0.0000 C   0  0  3  0  0  0
    1.7724   -0.4931    0.0000 C   0  0
    1.0621   -1.7310    0.0000 O   0  0
    2.4897    0.7414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  4
 12 13  1  0
M  END
> <Source_Id>
C06369

> <Synonyms>
2-Deoxy-D-glucose 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-D-glucose 6-phosphate

> <Canonical_Smiles>
OC1C[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O1

> <MMDid>
3965

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910582D

 48 51  0  0  1  0            999 V2000
    4.0358  -12.2125    0.0000 C   0  0  2  0  0  0
    4.0392  -13.0366    0.0000 C   0  0  1  0  0  0
    4.7496  -11.7987    0.0000 O   0  0
    3.3220  -11.8022    0.0000 O   0  0
    3.3254  -13.4470    0.0000 C   0  0  1  0  0  0
    4.7530  -13.4504    0.0000 N   0  0
    4.7496  -10.9746    0.0000 C   0  0  2  0  0  0
    2.6082  -12.2159    0.0000 C   0  0  1  0  0  0
    3.3254  -14.2746    0.0000 O   0  0
    2.6116  -13.0401    0.0000 C   0  0  1  0  0  0
    4.7530  -14.2746    0.0000 C   0  0
    5.4634  -10.5642    0.0000 C   0  0  2  0  0  0
    4.0323  -10.5677    0.0000 C   0  0  2  0  0  0
    1.8944  -11.8056    0.0000 C   0  0
    2.6082  -14.6884    0.0000 C   0  0  2  0  0  0
    1.8978  -13.4573    0.0000 O   0  0
    5.4668  -14.6884    0.0000 C   0  0
    4.0392  -14.6884    0.0000 O   0  0
    5.4599   -9.7401    0.0000 C   0  0  2  0  0  0
    6.1772  -10.9746    0.0000 O   0  0
    4.0323   -9.7401    0.0000 C   0  0  2  0  0  0
    3.3220  -10.9815    0.0000 O   0  0
    1.1806  -12.2194    0.0000 O   0  0
    1.8875  -14.2746    0.0000 O   0  0
    2.6082  -15.5159    0.0000 C   0  0  1  0  0  0
    6.1737   -9.3228    0.0000 O   0  0
    4.7461   -9.3263    0.0000 O   0  0
    3.3151   -9.3297    0.0000 C   0  0
    1.1772  -14.6884    0.0000 C   0  0  1  0  0  0
    1.8875  -15.9332    0.0000 C   0  0  2  0  0  0
    3.3254  -15.9332    0.0000 O   0  0
    6.8841   -8.7159    0.0000 C   0  0  1  0  0  0
    2.6013   -9.7435    0.0000 O   0  0
    1.1772  -15.5159    0.0000 C   0  0  1  0  0  0
    0.4634  -14.2746    0.0000 C   0  0
    1.8944  -16.7608    0.0000 O   0  0
    7.5944   -9.1297    0.0000 C   0  0  1  0  0  0
    6.8841   -7.8999    0.0000 C   0  0  2  0  0  0
    0.4634  -15.9332    0.0000 O   0  0
   -0.1711  -14.8125    0.0000 O   0  0
    8.3116   -8.7194    0.0000 C   0  0  2  0  0  0
    7.5909   -9.9573    0.0000 O   0  0
    7.6013   -7.4852    0.0000 O   0  0
    8.3151   -7.8964    0.0000 C   0  0  3  0  0  0
    9.0254   -9.1366    0.0000 O   0  0
    9.0289   -7.4901    0.0000 O   0  0
    6.1695   -7.4876    0.0000 C   0  0
    5.4500   -7.8958    0.0000 O   0  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  5  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 15  9  1  1
 10 16  1  6
 11 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 13 21  1  0
 13 22  1  1
 14 23  1  0
 15 24  1  0
 15 25  1  0
 19 26  1  1
 19 27  1  0
 21 28  1  1
 24 29  1  0
 25 30  1  0
 25 31  1  6
 32 26  1  6
 28 33  1  0
 29 34  1  0
 29 35  1  1
 30 36  1  1
 32 37  1  0
 32 38  1  0
 34 39  1  1
 35 40  1  0
 37 41  1  0
 37 42  1  1
 38 43  1  0
 41 44  1  0
 41 45  1  6
 44 46  1  4
  8 10  1  0
 21 27  1  0
 30 34  1  0
 43 44  1  0
 38 47  1  1
  1  2  1  0
 47 48  1  0
M  END
> <Source_Id>
C06371
HMDB06566

> <Synonyms>
Lacto-N-tetraose
Lacto-N-tetraose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lacto-N-tetraose

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O

> <MMDid>
3966

> <Molecular_Formula>
C26H45NO21

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.248414

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    0.6586    0.5793    0.0000 C   0  0  1  0  0  0
    1.3724    0.9897    0.0000 C   0  0  2  0  0  0
    0.6586   -0.2448    0.0000 O   0  0
   -0.0552    0.9862    0.0000 C   0  0  1  0  0  0
    1.3724    1.8138    0.0000 C   0  0  3  0  0  0
    2.0862    0.5793    0.0000 N   0  0
   -0.0552   -0.6621    0.0000 C   0  0  2  0  0  0
   -0.0586    1.8138    0.0000 C   0  0  2  0  0  0
   -0.7690    0.5724    0.0000 O   0  0
    0.6552    2.2276    0.0000 O   0  0
    2.0862    2.2310    0.0000 O   0  0
    2.0862   -0.2483    0.0000 C   0  0
   -0.7793   -0.2448    0.0000 O   0  0
   -0.0552   -1.4897    0.0000 C   0  0  1  0  0  0
   -0.7724    2.2241    0.0000 C   0  0
    2.8000   -0.6586    0.0000 C   0  0
    1.3724   -0.6586    0.0000 O   0  0
   -1.4897   -0.6621    0.0000 C   0  0  1  0  0  0
   -0.7793   -1.9035    0.0000 C   0  0  2  0  0  0
    0.6586   -1.9035    0.0000 O   0  0
   -1.4862    1.8103    0.0000 O   0  0
   -1.4897   -1.4897    0.0000 C   0  0  1  0  0  0
   -2.2034   -0.2448    0.0000 C   0  0
   -0.7724   -2.7310    0.0000 O   0  0
   -2.2034   -1.9035    0.0000 O   0  0
   -2.8379   -0.7828    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  4
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  1
 22 25  1  1
 23 26  1  0
  8 10  1  0
 19 22  1  0
M  END
> <Source_Id>
C06372

> <Synonyms>
Lacto-N-biose
 beta-D-Gal-(1->3)-D-GlcNAc
 beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lacto-N-biose

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
3967

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    5.4932  -11.2055    0.0000 C   0  0  1  0  0  0
    4.7863  -11.8089    0.0000 O   0  0
    6.1967  -11.6193    0.0000 C   0  0  1  0  0  0
    5.4932  -10.3814    0.0000 C   0  0  2  0  0  0
    4.0725  -12.2227    0.0000 C   0  0  2  0  0  0
    6.9105  -11.2089    0.0000 C   0  0  2  0  0  0
    6.1932  -12.4400    0.0000 O   0  0
    6.2036   -9.9779    0.0000 O   0  0
    3.3622  -11.8124    0.0000 O   0  0
    4.0725  -13.0434    0.0000 C   0  0  1  0  0  0
    6.9139  -10.3882    0.0000 C   0  0  3  0  0  0
    7.6174  -11.6227    0.0000 O   0  0
    2.6518  -12.2262    0.0000 C   0  0  1  0  0  0
    3.3656  -13.4503    0.0000 C   0  0  2  0  0  0
    4.7863  -13.4503    0.0000 O   0  0
    7.6243   -9.9814    0.0000 O   0  0
    2.6518  -13.0469    0.0000 C   0  0  1  0  0  0
    1.9415  -11.8124    0.0000 C   0  0
    3.3656  -14.2710    0.0000 O   0  0
    1.9449  -13.4572    0.0000 O   0  0
    1.2311  -12.2262    0.0000 O   0  0
    4.7802   -9.9664    0.0000 C   0  0
    4.1917  -10.5458    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  9 13  1  0
 10 14  1  0
 10 15  1  6
 11 16  1  4
 13 17  1  0
 13 18  1  1
 14 19  1  1
 17 20  1  1
 18 21  1  0
  8 11  1  0
 14 17  1  0
  4 22  1  1
  1  2  1  6
 22 23  1  0
M  END
> <Source_Id>
C06373
M_lcts_e
M_lcts_g
M_lcts_l

> <Synonyms>
beta-D-Gal-(1->4)-D-Glc
Lactose
Lactose
Lactose

> <Source>
KEGG_Compound
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
beta-D-Gal-(1->4)-D-Glc

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
3968

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    1.2517   -0.1276    0.0000 C   0  0  2  0  0  0
    0.5379   -0.5379    0.0000 C   0  0  2  0  0  0
    1.2483    0.6966    0.0000 C   0  0
    1.9655   -0.5414    0.0000 N   0  0
   -0.1759   -0.1310    0.0000 C   0  0  1  0  0  0
    0.5379   -1.3621    0.0000 O   0  0
    0.5345    1.1103    0.0000 O   0  0
    1.9621    1.1103    0.0000 O   0  0
    1.9655   -1.3655    0.0000 C   0  0
   -0.1793    0.6931    0.0000 C   0  0  2  0  0  0
   -0.8897   -0.5448    0.0000 O   0  0
    2.6793   -1.7759    0.0000 C   0  0
    1.2517   -1.7759    0.0000 O   0  0
   -0.8931    1.1069    0.0000 C   0  0
   -1.6069    0.6931    0.0000 O   0  0
   -2.4655    0.7069    0.0000 P   0  0
   -3.2069    0.4862    0.0000 O   0  0
   -2.0483    0.0034    0.0000 O   0  0
   -2.4655    1.5586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  7 10  1  0
M  END
> <Source_Id>
C06376
HMDB01062

> <Synonyms>
N-Acetyl-D-galactosamine 6-phosphate
N-Acetyl-D-Glucosamine 6-Phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-galactosamine 6-phosphate

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
3969

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -2.1069    0.4000    0.0000 P   0  0
   -1.2448    0.3862    0.0000 O   0  0
   -2.8552    0.1828    0.0000 O   0  0
   -1.6897   -0.3069    0.0000 O   0  0
   -2.1069    1.2586    0.0000 O   0  0
   -0.5276    0.8000    0.0000 C   0  0
    0.1931    0.3897    0.0000 C   0  0  2  0  0  0
    0.1931   -0.4379    0.0000 C   0  0  2  0  0  0
    0.9069    0.8034    0.0000 O   0  0
    0.9103   -0.8517    0.0000 C   0  0  1  0  0  0
   -0.5241   -0.8586    0.0000 O   0  0
    1.6241    0.3931    0.0000 C   0  0  3  0  0  0
    1.6276   -0.4345    0.0000 C   0  0  2  0  0  0
    0.9103   -1.6793    0.0000 O   0  0
    2.3448    0.8069    0.0000 O   0  0
    2.3448   -0.8517    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 10 14  1  1
 12 15  1  4
 13 16  1  6
 12 13  1  0
M  END
> <Source_Id>
C06377

> <Synonyms>
D-Galactosamine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galactosamine 6-phosphate

> <Canonical_Smiles>
N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
3970

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -1.4379    0.0000    0.0000 C   0  0
   -0.7172   -0.4138    0.0000 N   0  0
   -2.1552   -0.4138    0.0000 N   0  0
   -1.4379    0.8276    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7172   -0.4138    0.0000 N   0  0
    1.4379    0.0000    0.0000 C   0  0
    2.1552   -0.4138    0.0000 N   0  0
    1.4379    0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C06381
METHYLENEDIUREA

> <Synonyms>
Methylenediurea
methylenediurea

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methylenediurea

> <Canonical_Smiles>
NC(=O)NCNC(=O)N

> <MMDid>
3971

> <Molecular_Formula>
C3H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.064726

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -1.4379    0.0000    0.0000 C   0  0
   -0.7172   -0.4138    0.0000 N   0  0
   -2.1552   -0.4138    0.0000 N   0  0
   -1.4379    0.8276    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7172   -0.4138    0.0000 N   0  0
    1.4379    0.0000    0.0000 C   0  0
    2.1552   -0.4138    0.0000 O   0  0
    1.4379    0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C06382

> <Synonyms>
N-(Carboxyaminomethyl)urea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(Carboxyaminomethyl)urea

> <Canonical_Smiles>
NC(=O)NCNC(=O)O

> <MMDid>
3972

> <Molecular_Formula>
C3H7N3O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.048742

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.1207   -0.3448    0.0000 N   0  0
   -0.6000    0.0690    0.0000 C   0  0
    0.8379    0.0690    0.0000 C   0  0
   -1.3172   -0.3448    0.0000 N   0  0
   -0.6000    0.8966    0.0000 O   0  0
    1.5586   -0.3448    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C06383

> <Synonyms>
N-(Aminomethyl)urea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(Aminomethyl)urea

> <Canonical_Smiles>
NCNC(=O)N

> <MMDid>
3973

> <Molecular_Formula>
C2H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.058912

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.1207   -0.3448    0.0000 N   0  0
   -0.6000    0.0690    0.0000 C   0  0
    0.8379    0.0690    0.0000 C   0  0
   -1.3172   -0.3448    0.0000 N   0  0
   -0.6000    0.8966    0.0000 O   0  0
    1.5586   -0.3448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C06384
N-HYDROXYMETHYLUREA

> <Synonyms>
N-(Hydroxymethyl)urea
N-hydroxymethylurea

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-(Hydroxymethyl)urea

> <Canonical_Smiles>
NC(=O)NCO

> <MMDid>
3974

> <Molecular_Formula>
C2H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.042928

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0034   -0.0034    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 N   0  0
    0.7241   -0.4138    0.0000 N   0  0
    0.0034    0.8276    0.0000 O   0  0
   -1.4345   -0.0034    0.0000 C   0  0
    1.4379    0.0000    0.0000 C   0  0
   -2.1517   -0.4138    0.0000 N   0  0
    2.1517   -0.4103    0.0000 N   0  0
   -2.8690   -0.0034    0.0000 C   0  0
    2.8655    0.0034    0.0000 C   0  0
   -3.5897   -0.4138    0.0000 N   0  0
   -2.8690    0.8276    0.0000 O   0  0
    3.5793   -0.4069    0.0000 N   0  0
    2.8621    0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
C06385

> <Synonyms>
Dimethylenetriurea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethylenetriurea

> <Canonical_Smiles>
NC(=O)NCNC(=O)NCNC(=O)N

> <MMDid>
3975

> <Molecular_Formula>
C5H12N6O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.097089

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   -1.4276   -0.0034    0.0000 C   0  0
   -0.7069   -0.4172    0.0000 N   0  0
   -2.1448   -0.4172    0.0000 N   0  0
   -1.4276    0.8241    0.0000 O   0  0
    0.0069   -0.0034    0.0000 C   0  0
   -2.8655   -0.0034    0.0000 C   0  0
    0.7207   -0.4138    0.0000 N   0  0
   -3.5828   -0.4172    0.0000 N   0  0
    1.4345    0.0000    0.0000 C   0  0
   -4.3000   -0.0034    0.0000 C   0  0
    2.1483   -0.4103    0.0000 N   0  0
    1.4310    0.8241    0.0000 O   0  0
   -5.0207   -0.4172    0.0000 N   0  0
   -4.3000    0.8241    0.0000 O   0  0
    2.8621    0.0034    0.0000 C   0  0
    3.5793   -0.4069    0.0000 N   0  0
    4.2931    0.0069    0.0000 C   0  0
    5.0069   -0.4034    0.0000 N   0  0
    4.2897    0.8310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C06386

> <Synonyms>
Trimethylenetetraurea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trimethylenetetraurea

> <Canonical_Smiles>
NC(=O)NCNC(=O)NCNC(=O)NCNC(=O)N

> <MMDid>
3976

> <Molecular_Formula>
C7H16N8O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.129452

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.2172    2.7828    0.0000 N   0  0
   -0.0793    1.5448    0.0000 C   0  0  1  0  0  0
   -1.0345    2.7828    0.0000 C   0  0
    0.2172    3.5069    0.0000 C   0  0
   -0.3000    0.8724    0.0000 C   0  0  1  0  0  0
   -0.6724    1.9690    0.0000 O   0  0
   -1.0345    3.5069    0.0000 C   0  0
   -1.6586    2.4172    0.0000 N   0  0
   -0.4069    3.8690    0.0000 N   0  0
   -1.0276    0.8724    0.0000 C   0  0  1  0  0  0
    0.1207    0.2966    0.0000 O   0  0
   -1.2517    1.5552    0.0000 C   0  0  1  0  0  0
   -1.6586    3.8621    0.0000 C   0  0
   -2.2759    2.7828    0.0000 C   0  0
   -1.3897    0.3621    0.0000 O   0  0
   -1.9207    1.7621    0.0000 C   0  0
   -2.2759    3.5069    0.0000 N   0  0
   -1.6586    4.5724    0.0000 N   0  0
   -2.1483    0.3690    0.0000 P   0  0
   -2.8931    1.3000    0.0000 O   0  0
   -2.8483    0.3483    0.0000 O   0  0
   -2.2069    1.1379    0.0000 O   0  0
   -2.1552   -0.3517    0.0000 O   0  0
   -4.0379    1.2897    0.0000 P   0  0
   -4.0379   -0.2207    0.0000 O   0  0
   -4.0310    2.0103    0.0000 O   0  0
   -4.7517    1.3000    0.0000 O   0  0
   -4.0345   -1.6793    0.0000 P   0  0
   -3.2897   -1.6621    0.0000 O   0  0
   -4.0448   -2.5207    0.0000 O   0  0
   -4.7483   -1.6655    0.0000 O   0  0
   -2.6724   -1.3035    0.0000 C   0  0
   -2.0552   -1.6655    0.0000 C   0  0
   -1.1310   -1.2724    0.0000 C   0  0
   -2.0448   -2.3034    0.0000 C   0  0
   -2.0448   -0.9897    0.0000 C   0  0
   -0.5103   -1.6345    0.0000 C   0  0
   -1.1310   -0.5621    0.0000 O   0  0
    0.1034   -1.2724    0.0000 N   0  0
   -0.5103   -2.3448    0.0000 O   0  0
    0.7241   -1.6345    0.0000 C   0  0
    1.3379   -1.2724    0.0000 C   0  0
    1.9586   -1.6345    0.0000 C   0  0
    2.5793   -1.2724    0.0000 N   0  0
    1.9586   -2.3448    0.0000 O   0  0
    3.1931   -1.6310    0.0000 C   0  0
    3.8138   -1.2724    0.0000 C   0  0
    4.4276   -1.6345    0.0000 S   0  0
    5.0448   -1.2690    0.0000 C   0  0
    5.6655   -1.6276    0.0000 C   0  0
    5.0448   -0.5586    0.0000 O   0  0
    5.6655   -2.3448    0.0000 C   0  0
    6.2828   -1.2586    0.0000 C   0  0
    6.2828   -2.7034    0.0000 C   0  0
    6.9103   -1.6276    0.0000 C   0  0
    6.9103   -2.3448    0.0000 C   0  0
    7.5241   -2.7034    0.0000 Cl  0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 53 55  1  0
 54 56  1  0
 56 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 55 56  2  0
M  END
> <Source_Id>
C06387

> <Synonyms>
4-Chlorobenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chlorobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4

> <MMDid>
3977

> <Molecular_Formula>
C28H39ClN7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.10245771

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.1966   -0.6345    0.0000 C   0  0  1  0  0  0
    0.8931   -0.2276    0.0000 C   0  0
   -0.4931   -0.2345    0.0000 C   0  0  1  0  0  0
    0.2034   -1.4345    0.0000 C   0  0
    0.8966    0.5690    0.0000 C   0  0  1  0  0  0
    2.2931   -0.2379    0.0000 C   0  0
   -1.1759   -0.6379    0.0000 C   0  0  2  0  0  0
   -0.5000    0.5621    0.0000 C   0  0
   -0.4897   -1.8276    0.0000 C   0  0
    1.5897    0.9690    0.0000 C   0  0
    0.1931    0.9655    0.0000 C   0  0
    0.8172    1.5690    0.0000 C   0  0
    2.2793    0.5655    0.0000 C   0  0  2  0  0  0
   -1.1759   -1.4310    0.0000 C   0  0
   -1.8621   -0.2448    0.0000 C   0  0
   -1.2448    0.3448    0.0000 C   0  0
    1.5897    1.7759    0.0000 C   0  0
    2.9759    0.9724    0.0000 O   0  0
   -1.8621   -1.8310    0.0000 C   0  0
   -2.5379   -0.6379    0.0000 C   0  0
    2.2655    2.1690    0.0000 C   0  0
    0.9103    2.1655    0.0000 O   0  0
   -2.5379   -1.4310    0.0000 C   0  0  2  0  0  0
   -3.2172   -1.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 13 18  1  6
 14 19  1  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 23 24  1  1
  8 11  1  0
  9 14  2  0
 10 13  1  0
 20 23  1  0
M  END
> <Source_Id>
C06390

> <Synonyms>
16-alpha-Hydroxypregnenolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-alpha-Hydroxypregnenolone

> <Canonical_Smiles>
CC(=O)C1[C@H](O)CC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3978

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   17.5062  -16.3482    0.0000 C   0  0
   17.5062  -17.7061    0.0000 C   0  0
   18.6821  -18.3847    0.0000 C   0  0
   19.8578  -17.7061    0.0000 C   0  0
   19.8578  -16.3482    0.0000 C   0  0  2  0  0  0
   18.6821  -15.6692    0.0000 C   0  0
   21.0338  -18.3847    0.0000 C   0  0
   22.2095  -17.7061    0.0000 C   0  0
   22.2095  -16.3482    0.0000 C   0  0  2  0  0  0
   21.0338  -15.6692    0.0000 C   0  0  2  0  0  0
   23.3855  -15.6692    0.0000 C   0  0  1  0  0  0
   23.3855  -14.3117    0.0000 C   0  0  2  0  0  0
   22.2095  -13.6329    0.0000 C   0  0
   21.0338  -14.3117    0.0000 C   0  0
   25.7370  -15.6692    0.0000 C   0  0
   25.7370  -14.3117    0.0000 C   0  0  2  0  0  0
   24.5612  -13.6329    0.0000 C   0  0  2  0  0  0
   23.4124  -12.9540    0.0000 C   0  0
   19.8548  -14.9514    0.0000 C   0  0
   16.3056  -18.3994    0.0000 O   0  0
   24.5608  -12.2091    0.0000 C   0  0
   23.3643  -11.5188    0.0000 O   0  0
   25.7827  -11.5033    0.0000 C   0  0
   25.7647  -12.9072    0.0000 O   0  0
   27.1608  -14.3033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  5 19  1  1
  2 20  2  0
 17 21  1  1
 21 22  2  0
 21 23  1  0
 17 24  1  6
 16 25  1  6
M  END
> <Source_Id>
C06391

> <Synonyms>
Algestone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Algestone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3979

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   -0.3621   -0.1966    0.0000 C   0  0  1  0  0  0
    0.3241   -0.5862    0.0000 C   0  0  2  0  0  0
   -1.0414   -0.5897    0.0000 C   0  0  2  0  0  0
   -0.3690    0.5966    0.0000 C   0  0
    1.0138   -0.1897    0.0000 C   0  0
    0.3310   -1.3828    0.0000 C   0  0
   -1.0414   -1.3793    0.0000 C   0  0
   -1.7241   -0.2069    0.0000 C   0  0
   -1.1103    0.3862    0.0000 C   0  0
    0.3207    1.0035    0.0000 C   0  0
    1.0172    0.6069    0.0000 C   0  0  2  0  0  0
    2.4103   -0.1966    0.0000 C   0  0
   -0.3586   -1.7759    0.0000 C   0  0
   -1.7241   -1.7793    0.0000 C   0  0
   -2.3966   -0.5897    0.0000 C   0  0
    1.7103    1.0069    0.0000 C   0  0
    0.9379    1.6035    0.0000 C   0  0
    2.3966    0.6000    0.0000 C   0  0
   -2.3966   -1.3793    0.0000 C   0  0  2  0  0  0
    1.7103    1.8103    0.0000 C   0  0
   -3.0759   -1.7690    0.0000 O   0  0
    2.3828    2.2000    0.0000 C   0  0
    1.0310    2.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  1  1
 20 22  1  0
 20 23  2  0
  7 13  2  0
 10 11  1  0
 15 19  1  0
 16 18  2  0
M  END
> <Source_Id>
C06392

> <Synonyms>
16,17-Didehydropregnenolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16,17-Didehydropregnenolone

> <Canonical_Smiles>
CC(=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
3980

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.1000   -0.1759    0.0000 C   0  0
   -0.6103    0.2345    0.0000 C   0  0
    0.8172    0.2345    0.0000 C   0  0
    0.1000   -1.0035    0.0000 N   0  0
   -1.3276   -0.1759    0.0000 O   0  0
   -0.6103    1.0655    0.0000 O   0  0
    1.5310   -0.1759    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C06393
CPD-1782
L-23-DIAMINOPROPANOATE

> <Synonyms>
2,3-Diaminopropanoate
 2,3-Diaminopropionate
 2,3-Diaminopropionic acid
 2,3-Diaminopropanoic acid
2,3-diaminopropionate
L-2,3-diaminopropanoate

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Diaminopropanoate

> <Canonical_Smiles>
NCC(N)C(=O)O

> <MMDid>
3981

> <Molecular_Formula>
C3H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.058578

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   11.7816  -11.2043    0.0000 C   0  0  2  0  0  0
   11.7850  -10.3767    0.0000 C   0  0
   12.4988  -11.6250    0.0000 C   0  0  1  0  0  0
   11.0747  -11.6216    0.0000 C   0  0
   12.5057   -9.9664    0.0000 C   0  0
   11.0747   -9.9629    0.0000 C   0  0
   13.2195  -11.2112    0.0000 C   0  0
   12.4954  -12.4526    0.0000 C   0  0
   10.3540  -11.2043    0.0000 C   0  0
   13.2230  -10.3802    0.0000 C   0  0
   12.5092   -9.1388    0.0000 C   0  0
   10.3540  -10.3767    0.0000 C   0  0
   11.7747  -12.8629    0.0000 C   0  0
   13.2126  -12.8698    0.0000 C   0  0
    9.6367  -11.6216    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C06394
LMPR0103330001

> <Synonyms>
(+)-delta-Cadinene
LMPR0103330001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-delta-Cadinene

> <Canonical_Smiles>
CC(C)[C@@H]1CCC(=C2CCC(=C[C@@H]12)C)C

> <MMDid>
3982

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   63.7767  -30.0248    0.0000 N   0  0
   64.8429  -30.7649    0.0000 C   0  0
   62.4890  -30.4444    0.0000 C   0  0  2  0  0  0
   64.2546  -28.6264    0.0000 C   0  0
   66.0783  -29.8558    0.0000 C   0  0
   64.9769  -32.1924    0.0000 N   0  0
   61.3470  -29.5937    0.0000 O   0  0
   62.0520  -31.7029    0.0000 C   0  0  1  0  0  0
   65.7054  -28.6323    0.0000 N   0  0
   67.3368  -30.4153    0.0000 C   0  0
   66.3054  -32.7809    0.0000 C   0  0
   60.2399  -30.3861    0.0000 C   0  0  1  0  0  0
   60.6711  -31.7029    0.0000 C   0  0  1  0  0  0
   62.8619  -32.8392    0.0000 O   0  0
   67.4941  -31.9011    0.0000 N   0  0
   68.4439  -29.5878    0.0000 N   0  0
   58.9172  -29.9550    0.0000 C   0  0
   60.2224  -33.0198    0.0000 O   0  0
   57.8800  -30.8872    0.0000 O   0  0
   56.4818  -30.8872    0.0000 P   0  0
   55.0891  -30.8872    0.0000 O   0  0
   56.4759  -32.2797    0.0000 O   0  0
   56.4759  -29.4946    0.0000 O   0  0
   53.6966  -30.8813    0.0000 P   0  0
   53.6907  -32.2740    0.0000 O   0  0
   52.3039  -30.8813    0.0000 O   0  0
   53.6907  -29.4829    0.0000 O   0  0
   48.6915  -31.7378    0.0000 C   0  0  1  0  0  0
   49.8685  -30.9863    0.0000 O   0  0
   48.7498  -33.1304    0.0000 C   0  0  2  0  0  0
   47.4503  -31.0853    0.0000 C   0  0  1  0  0  0
   51.1154  -31.6329    0.0000 C   0  0  1  0  0  0
   49.9792  -33.7829    0.0000 C   0  0  1  0  0  0
   47.5669  -33.8762    0.0000 O   0  0
   47.7359  -29.7159    0.0000 C   0  0
   46.2734  -31.8369    0.0000 O   0  0
   51.1620  -33.0313    0.0000 C   0  0  2  0  0  0
   50.0375  -35.1756    0.0000 O   0  0
   49.1284  -29.7159    0.0000 O   0  0
   52.4031  -33.6839    0.0000 O   0  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
 29 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  1  0
 31 36  1  6
 32 37  1  0
 32 26  1  6
 33 38  1  1
 35 39  1  0
 37 40  1  1
 33 37  1  0
M  END
> <Source_Id>
C06397

> <Synonyms>
ADP-D-glycero-D-manno-heptose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ADP-D-glycero-D-manno-heptose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
3983

> <Molecular_Formula>
C17H27N5O16P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.092809

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   63.7840  -30.0503    0.0000 N   0  0
   64.8502  -30.7904    0.0000 C   0  0
   62.4963  -30.4699    0.0000 C   0  0  2  0  0  0
   64.2619  -28.6519    0.0000 C   0  0
   66.0856  -29.8814    0.0000 C   0  0
   64.9842  -32.2179    0.0000 N   0  0
   61.3543  -29.6193    0.0000 O   0  0
   62.0593  -31.7284    0.0000 C   0  0  1  0  0  0
   65.7127  -28.6578    0.0000 N   0  0
   67.3441  -30.4408    0.0000 C   0  0
   66.3127  -32.8064    0.0000 C   0  0
   60.2472  -30.4116    0.0000 C   0  0  1  0  0  0
   60.6784  -31.7284    0.0000 C   0  0  1  0  0  0
   62.8692  -32.8647    0.0000 O   0  0
   67.5014  -31.9266    0.0000 N   0  0
   68.4512  -29.6134    0.0000 N   0  0
   58.9245  -29.9805    0.0000 C   0  0
   60.2297  -33.0454    0.0000 O   0  0
   57.8873  -30.9128    0.0000 O   0  0
   56.4891  -30.9128    0.0000 P   0  0
   55.0964  -30.9128    0.0000 O   0  0
   56.4832  -32.3053    0.0000 O   0  0
   56.4832  -29.5201    0.0000 O   0  0
   53.7039  -30.9068    0.0000 P   0  0
   53.6980  -32.2995    0.0000 O   0  0
   52.3112  -30.9068    0.0000 O   0  0
   53.6980  -29.5084    0.0000 O   0  0
   48.6988  -31.7634    0.0000 C   0  0  1  0  0  0
   49.8758  -31.0118    0.0000 O   0  0
   48.7571  -33.1559    0.0000 C   0  0  2  0  0  0
   47.4576  -31.1108    0.0000 C   0  0  2  0  0  0
   51.1227  -31.6584    0.0000 C   0  0  1  0  0  0
   49.9865  -33.8085    0.0000 C   0  0  1  0  0  0
   47.5742  -33.9017    0.0000 O   0  0
   47.7432  -29.7414    0.0000 C   0  0
   46.2807  -31.8624    0.0000 O   0  0
   51.1693  -33.0569    0.0000 C   0  0  2  0  0  0
   50.0448  -35.2011    0.0000 O   0  0
   49.1357  -29.7414    0.0000 O   0  0
   52.4104  -33.7094    0.0000 O   0  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
 29 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  1  0
 31 36  1  1
 32 37  1  0
 32 26  1  6
 33 38  1  1
 35 39  1  0
 37 40  1  1
 33 37  1  0
M  END
> <Source_Id>
C06398

> <Synonyms>
ADP-L-glycero-D-manno-heptose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ADP-L-glycero-D-manno-heptose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
3984

> <Molecular_Formula>
C17H27N5O16P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.092809

$$$$

  SciTegic01210910582D

 63 67  0  0  1  0            999 V2000
   -1.6069    0.6897    0.0000 C   0  0  1  0  0  0
   -1.6069   -0.8069    0.0000 C   0  0
   -1.9793    1.4276    0.0000 C   0  0  2  0  0  0
   -0.7966    0.8172    0.0000 N   0  0
   -2.4069    0.4793    0.0000 C   0  0
   -1.9793   -1.5414    0.0000 C   0  0  1  0  0  0
   -0.7966   -0.9276    0.0000 N   0  0
   -1.3897    2.0035    0.0000 C   0  0  1  0  0  0
   -2.7931    1.4345    0.0000 C   0  0
   -2.1931    2.2207    0.0000 C   0  0
   -0.6655    1.6172    0.0000 C   0  0
   -1.3931   -2.1069    0.0000 C   0  0  2  0  0  0
   -2.7828   -1.6724    0.0000 C   0  0
   -0.6690   -1.7345    0.0000 C   0  0
   -1.3759    2.8172    0.0000 C   0  0
   -3.1931    2.1448    0.0000 C   0  0
    0.0828    1.8966    0.0000 C   0  0
   -1.4000   -2.9241    0.0000 C   0  0
   -0.6103   -2.3138    0.0000 C   0  0
   -3.0655   -2.4379    0.0000 C   0  0
    0.0828   -2.0138    0.0000 C   0  0
   -2.0759    3.2310    0.0000 C   0  0
   -4.0069    2.1483    0.0000 O   0  0
   -2.7828    2.8414    0.0000 O   0  0
    0.8069    1.5931    0.0000 C   0  0
    0.0759    2.7207    0.0000 C   0  0
   -2.1103   -3.3345    0.0000 C   0  0
   -3.8690   -2.5690    0.0000 O   0  0
   -2.5483   -3.0621    0.0000 O   0  0
    0.8138   -1.7069    0.0000 C   0  0
    0.0759   -2.8345    0.0000 C   0  0
   -2.0690    4.0483    0.0000 C   0  0
    1.5138    2.0069    0.0000 C   0  0  2  0  0  0
    0.9793    0.7931    0.0000 N   0  0
   -2.1138   -4.1552    0.0000 C   0  0
    1.5276   -2.0931    0.0000 C   0  0  2  0  0  0
    0.9655   -0.9069    0.0000 N   0  0
   -2.7724    4.4621    0.0000 O   0  0
   -1.3586    4.4483    0.0000 O   0  0
    2.1207    1.4655    0.0000 C   0  0  1  0  0  0
    1.5103    2.8310    0.0000 C   0  0
    0.7241    2.2138    0.0000 C   0  0
    1.7966    0.7138    0.0000 C   0  0
   -2.8241   -4.5586    0.0000 O   0  0
   -1.4138   -4.5655    0.0000 O   0  0
    2.1241   -1.5379    0.0000 C   0  0
    1.6069   -2.9035    0.0000 C   0  0
    1.7724   -0.7966    0.0000 C   0  0
    2.9345    1.4690    0.0000 C   0  0
    2.2138    3.2414    0.0000 C   0  0
    2.0966   -0.0414    0.0000 C   0  0
    2.9103   -1.3241    0.0000 C   0  0
    2.4276   -2.3069    0.0000 C   0  0
    2.3517   -3.2483    0.0000 C   0  0
    3.3379    2.1793    0.0000 C   0  0
    2.2138    4.0586    0.0000 O   0  0
    2.9241    2.8345    0.0000 O   0  0
    2.4310   -4.0586    0.0000 C   0  0
    4.1552    2.1862    0.0000 C   0  0
    1.7621   -4.5276    0.0000 O   0  0
    3.1793   -4.3931    0.0000 O   0  0
    4.5621    2.8931    0.0000 O   0  0
    4.5690    1.4759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  6
 12 19  1  1
 13 20  1  0
 14 21  2  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
 18 27  1  0
 20 28  1  0
 20 29  2  0
 21 30  1  0
 21 31  1  0
 22 32  1  0
 25 33  1  0
 25 34  1  0
 27 35  1  0
 30 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  2  0
 35 44  1  0
 35 45  2  0
 36 46  1  0
 36 47  1  6
 37 48  1  0
 40 49  1  6
 41 50  1  0
 43 51  1  0
 46 52  1  0
 46 53  1  0
 47 54  1  0
 49 55  1  0
 50 56  1  0
 50 57  2  0
 54 58  1  0
 55 59  1  0
 58 60  1  0
 58 61  2  0
 59 62  1  0
 59 63  2  0
  8 11  1  0
 12 14  1  0
 40 43  1  0
 46 48  1  0
 48 51  2  0
M  END
> <Source_Id>
C06399

> <Synonyms>
Hydrogenobyrinate
 Hydrogenobyrinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydrogenobyrinate

> <Canonical_Smiles>
C\C\1=C/2\NC([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]3(C)N=C([C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)\C(=C\4/N=C(\C=C\5/N=C1[C@@H](CCC(=O)O)C5(C)C)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)\C

> <MMDid>
3985

> <Molecular_Formula>
C45H60N4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.410606

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   -0.7138   -0.4000    0.0000 C   0  0
   -0.7138    0.4207    0.0000 C   0  0  2  0  0  0
   -1.7276   -0.8069    0.0000 O   0  0
   -0.0034   -0.8069    0.0000 C   0  0  1  0  0  0
   -0.0034    0.8345    0.0000 O   0  0
   -1.4241    0.8345    0.0000 C   0  0
   -2.4379   -1.2207    0.0000 C   0  0  1  0  0  0
    0.7034   -0.4000    0.0000 C   0  0  2  0  0  0
   -0.0034   -1.6276    0.0000 O   0  0
    0.7034    0.4207    0.0000 C   0  0  1  0  0  0
   -2.1345    0.4207    0.0000 O   0  0
   -3.1448   -0.8069    0.0000 O   0  0
   -2.4379   -2.0414    0.0000 C   0  0  1  0  0  0
    1.4138   -0.8069    0.0000 O   0  0
    1.4138    0.8345    0.0000 O   0  0
   -3.8586   -1.2207    0.0000 C   0  0  1  0  0  0
   -3.1448   -2.4483    0.0000 C   0  0  2  0  0  0
   -1.6172   -2.4483    0.0000 O   0  0
    2.4724    1.2414    0.0000 C   0  0
   -3.8586   -2.0414    0.0000 C   0  0  2  0  0  0
   -4.5655   -0.8069    0.0000 C   0  0
   -3.1517   -3.3207    0.0000 O   0  0
    3.1828    0.8345    0.0000 O   0  0
    2.4724    2.0621    0.0000 C   0  0  1  0  0  0
   -4.5655   -2.4517    0.0000 O   0  0
   -5.2828   -1.2207    0.0000 O   0  0
    3.8931    1.2414    0.0000 C   0  0  1  0  0  0
    3.1828    2.4759    0.0000 C   0  0  2  0  0  0
    1.7621    2.4759    0.0000 O   0  0
    3.8931    2.0621    0.0000 C   0  0  2  0  0  0
    4.6034    0.8345    0.0000 C   0  0
    3.1966    3.2793    0.0000 O   0  0
    4.7310    2.4483    0.0000 O   0  0
    5.3172    1.2414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  6
 31 34  1  0
  8 10  1  0
 17 20  1  0
 28 30  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 11   1   2   4   5   6   8   9  10  11  14  15
M  SBL   1  2   2  18
M  SDI   1  4   -1.1172   -1.0000   -1.1172   -0.1621
M  SDI   1  4    2.0207    1.4483    2.0207    0.6379
M  END
> <Source_Id>
C06400

> <Synonyms>
1-alpha-D-{(1,4)-alpha-D-Glucosyl}(n-1)-alpha-D-glucopyranoside
 4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-alpha-D-{(1,4)-alpha-D-Glucosyl}(n-1)-alpha-D-glucopyranoside

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3986

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 64 69  0  0  1  0            999 V2000
   -1.6931    0.7517    0.0000 C   0  0  1  0  0  0
   -2.0655    1.4931    0.0000 C   0  0  2  0  0  0
   -2.0828   -0.0034    0.0000 C   0  0  1  0  0  0
   -0.8793    0.8793    0.0000 N   0  0
   -2.8724    1.2931    0.0000 O   0  0
   -1.4759    2.0724    0.0000 C   0  0  1  0  0  0
   -2.4793    2.2069    0.0000 C   0  0
   -1.8586    2.2862    0.0000 C   0  0
   -1.6931   -0.7552    0.0000 C   0  0
   -2.6690   -0.5828    0.0000 C   0  0
   -2.8759    0.2069    0.0000 O   0  0
   -0.7448    1.6828    0.0000 C   0  0
   -3.2759    1.9966    0.0000 C   0  0
   -1.4621    2.8897    0.0000 C   0  0
   -2.0655   -1.4931    0.0000 C   0  0
   -0.8793   -0.8759    0.0000 N   0  0
    0.0034    1.9621    0.0000 C   0  0
   -4.0690    2.2138    0.0000 O   0  0
   -2.1690    3.3069    0.0000 C   0  0
   -1.4793   -2.0586    0.0000 C   0  0
   -2.8724   -1.6241    0.0000 C   0  0
   -0.7517   -1.6862    0.0000 C   0  0
    0.7345    1.6586    0.0000 C   0  0
   -2.1586    4.1276    0.0000 C   0  0
   -1.4862   -2.8793    0.0000 C   0  0
   -3.1621   -2.3897    0.0000 C   0  0
    0.0034   -1.9655    0.0000 C   0  0
    1.4379    2.0759    0.0000 C   0  0  2  0  0  0
    0.9034    0.8552    0.0000 N   0  0
   -2.8655    4.5448    0.0000 O   0  0
   -1.4448    4.5310    0.0000 O   0  0
   -2.2034   -3.2931    0.0000 C   0  0
   -3.9655   -2.5241    0.0000 O   0  0
   -2.6414   -3.0207    0.0000 O   0  0
    0.7414   -1.6586    0.0000 C   0  0
    2.0552    1.5310    0.0000 C   0  0  1  0  0  0
    1.4379    2.9035    0.0000 C   0  0
    0.6483    2.2793    0.0000 C   0  0
    1.7207    0.7759    0.0000 C   0  0
   -2.2069   -4.1172    0.0000 C   0  0
    1.4586   -2.0448    0.0000 C   0  0
    0.8862   -0.8552    0.0000 N   0  0
    2.8724    1.5345    0.0000 C   0  0
    2.1448    3.3138    0.0000 C   0  0
    2.0310    0.0172    0.0000 C   0  0
   -2.9138   -4.5241    0.0000 O   0  0
   -1.5000   -4.5310    0.0000 O   0  0
    2.0586   -1.4897    0.0000 C   0  0
    1.5379   -2.8586    0.0000 C   0  0
    1.7000   -0.7414    0.0000 C   0  0
    3.2793    2.2448    0.0000 C   0  0
    2.1414    4.1345    0.0000 O   0  0
    2.8621    2.9103    0.0000 O   0  0
    2.8483   -1.2724    0.0000 C   0  0
    2.2862   -3.2034    0.0000 C   0  0
    4.1000    2.2517    0.0000 C   0  0
    3.4276   -1.8448    0.0000 C   0  0
    2.3655   -4.0207    0.0000 C   0  0
    4.5069    2.9690    0.0000 O   0  0
    4.5172    1.5414    0.0000 O   0  0
    4.2207   -1.6276    0.0000 O   0  0
    3.2241   -2.6414    0.0000 O   0  0
    1.6897   -4.4897    0.0000 O   0  0
    3.1172   -4.3621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  1
  3 11  1  6
  4 12  1  0
  5 13  1  0
  6 14  1  6
  9 15  2  0
  9 16  1  0
 12 17  2  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  2  0
 24 30  1  0
 24 31  2  0
 25 32  1  0
 26 33  1  0
 26 34  2  0
 27 35  1  0
 28 36  1  0
 28 37  1  1
 28 38  1  6
 29 39  1  0
 32 40  1  0
 35 41  2  0
 35 42  1  0
 36 43  1  6
 37 44  1  0
 39 45  2  0
 40 46  1  0
 40 47  2  0
 41 48  1  0
 41 49  1  0
 42 50  1  0
 43 51  1  0
 44 52  1  0
 44 53  2  0
 48 54  1  0
 49 55  1  0
 51 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 56 60  2  0
 57 61  1  0
 57 62  2  0
 58 63  1  0
 58 64  2  0
  6 12  1  0
  7 13  1  0
 20 22  2  0
 36 39  1  0
 45 50  1  0
 48 50  2  0
M  END
> <Source_Id>
C06406

> <Synonyms>
Precorrin 3B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 3B

> <Canonical_Smiles>
C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C\4/N=C(\C=C\5/N[C@]16OC(=O)C[C@@]6(C)[C@@H]5CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CCC(=O)O)c2CC(=O)O

> <MMDid>
3987

> <Molecular_Formula>
C43H50N4O17

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.317101

$$$$

  SciTegic01210910582D

 65 69  0  0  1  0            999 V2000
   -1.6552    0.7483    0.0000 C   0  0
   -1.6552   -0.7483    0.0000 C   0  0
   -2.0276    1.4862    0.0000 C   0  0  2  0  0  0
   -0.8448    0.8759    0.0000 N   0  0
   -2.3655    0.3517    0.0000 C   0  0
   -2.0310   -1.4828    0.0000 C   0  0
   -0.8483   -0.8690    0.0000 N   0  0
   -1.4379    2.0621    0.0000 C   0  0  1  0  0  0
   -2.8448    1.4931    0.0000 C   0  0
   -2.2448    2.2828    0.0000 C   0  0
   -0.7138    1.6759    0.0000 C   0  0
   -2.3724   -0.4655    0.0000 C   0  0
   -3.0621    0.7621    0.0000 O   0  0
   -1.4414   -2.0483    0.0000 C   0  0  2  0  0  0
   -2.8310   -1.6138    0.0000 C   0  0
   -0.7207   -1.6759    0.0000 C   0  0
   -1.4276    2.8759    0.0000 C   0  0
   -3.2414    2.2034    0.0000 C   0  0
    0.0310    1.9552    0.0000 C   0  0
   -1.4483   -2.8655    0.0000 C   0  0
   -0.6586   -2.2552    0.0000 C   0  0
   -3.1172   -2.3793    0.0000 C   0  0
    0.0310   -1.9552    0.0000 C   0  0
   -2.1276    3.2897    0.0000 C   0  0
   -4.0552    2.2103    0.0000 O   0  0
   -2.8345    2.9035    0.0000 O   0  0
    0.7586    1.6517    0.0000 C   0  0
   -2.1621   -3.2759    0.0000 C   0  0
   -3.9172   -2.5103    0.0000 O   0  0
   -2.6000   -3.0035    0.0000 O   0  0
    0.7655   -1.6483    0.0000 C   0  0
   -2.1172    4.1069    0.0000 C   0  0
    1.4621    2.0655    0.0000 C   0  0  2  0  0  0
    0.9310    0.8517    0.0000 N   0  0
   -2.1655   -4.0966    0.0000 C   0  0
    1.4793   -2.0345    0.0000 C   0  0
    0.9138   -0.8483    0.0000 N   0  0
   -2.8207    4.5207    0.0000 O   0  0
   -1.4103    4.5103    0.0000 O   0  0
    2.0724    1.5241    0.0000 C   0  0
    1.4621    2.8897    0.0000 C   0  0
    0.6724    2.2724    0.0000 C   0  0
    1.7448    0.7759    0.0000 C   0  0
   -2.8724   -4.5000    0.0000 O   0  0
   -1.4655   -4.5069    0.0000 O   0  0
    2.0724   -1.4793    0.0000 C   0  0
    1.5586   -2.8448    0.0000 C   0  0
    1.7241   -0.7379    0.0000 C   0  0
    2.8862    1.5276    0.0000 C   0  0
    2.1655    3.3000    0.0000 C   0  0
    2.0483    0.0172    0.0000 C   0  0
    2.8621   -1.2655    0.0000 C   0  0
    2.3034   -3.1862    0.0000 C   0  0
    3.2897    2.2414    0.0000 C   0  0
    2.1621    4.1172    0.0000 O   0  0
    2.8724    2.8931    0.0000 O   0  0
    3.4414   -1.8345    0.0000 C   0  0
    2.3793   -4.0000    0.0000 C   0  0
    4.1069    2.2448    0.0000 C   0  0
    4.2276   -1.6172    0.0000 O   0  0
    3.2379   -2.6241    0.0000 O   0  0
    1.7138   -4.4690    0.0000 O   0  0
    3.1276   -4.3345    0.0000 O   0  0
    4.5103    2.9517    0.0000 O   0  0
    4.5207    1.5379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  6 15  1  0
  7 16  2  0
  8 17  1  6
  9 18  1  0
 11 19  2  0
 14 20  1  6
 14 21  1  1
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  2  0
 19 27  1  0
 20 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 24 32  1  0
 27 33  1  0
 27 34  2  0
 28 35  1  0
 31 36  2  0
 31 37  1  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  1  0
 35 44  1  0
 35 45  2  0
 36 46  1  0
 36 47  1  0
 37 48  1  0
 40 49  1  0
 41 50  1  0
 43 51  1  0
 46 52  1  0
 47 53  1  0
 49 54  1  0
 50 55  1  0
 50 56  2  0
 52 57  1  0
 53 58  1  0
 54 59  1  0
 57 60  1  0
 57 61  2  0
 58 62  1  0
 58 63  2  0
 59 64  1  0
 59 65  2  0
  8 11  1  0
 14 16  1  0
 40 43  2  0
 46 48  2  0
 48 51  1  0
M  END
> <Source_Id>
C06407

> <Synonyms>
Precorrin 4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 4

> <Canonical_Smiles>
CC(=O)C12N\C(=C/C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)Cc4[nH]c(CC5=NC1=C(CC(=O)O)[C@@]5(C)CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)\[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O

> <MMDid>
3988

> <Molecular_Formula>
C44H52N4O17

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.332751

$$$$

  SciTegic01210910582D

 63 67  0  0  1  0            999 V2000
   -1.6069    0.6621    0.0000 C   0  0  1  0  0  0
   -1.6069   -0.8345    0.0000 C   0  0
   -1.9828    1.4000    0.0000 C   0  0  2  0  0  0
   -0.7966    0.7897    0.0000 N   0  0
   -2.4069    0.4517    0.0000 C   0  0
   -1.9828   -1.5690    0.0000 C   0  0  1  0  0  0
   -0.8000   -0.9552    0.0000 N   0  0
   -1.3897    1.9759    0.0000 C   0  0  1  0  0  0
   -2.7966    1.4069    0.0000 C   0  0
   -2.1966    2.1931    0.0000 C   0  0
   -0.6655    1.5897    0.0000 C   0  0
   -1.3931   -2.1345    0.0000 C   0  0  2  0  0  0
   -2.7828   -1.7000    0.0000 C   0  0
   -0.6724   -1.7621    0.0000 C   0  0
   -1.3793    2.7897    0.0000 C   0  0
   -3.1966    2.1172    0.0000 C   0  0
    0.0793    1.8690    0.0000 C   0  0
   -1.4000   -2.9517    0.0000 C   0  0
   -0.6138   -2.3414    0.0000 C   0  0
   -3.0690   -2.4655    0.0000 C   0  0
    0.0793   -2.0414    0.0000 C   0  0  2  0  0  0
   -2.0793    3.2034    0.0000 C   0  0
   -4.0069    2.1207    0.0000 O   0  0
   -2.7862    2.8138    0.0000 O   0  0
    0.8034    1.5655    0.0000 C   0  0
    0.0759    2.6931    0.0000 C   0  0
   -2.1138   -3.3621    0.0000 C   0  0
   -3.8690   -2.5966    0.0000 O   0  0
   -2.5517   -3.0897    0.0000 O   0  0
    0.8103   -1.7345    0.0000 C   0  0
    0.0759   -2.8621    0.0000 C   0  0
   -2.0724    4.0207    0.0000 C   0  0
    1.5103    1.9793    0.0000 C   0  0  2  0  0  0
    0.9759    0.7655    0.0000 N   0  0
   -2.1172   -4.1828    0.0000 C   0  0
    1.5241   -2.1207    0.0000 C   0  0
    0.9621   -0.9345    0.0000 N   0  0
   -2.7724    4.4345    0.0000 O   0  0
   -1.3621    4.4207    0.0000 O   0  0
    2.1172    1.4379    0.0000 C   0  0  1  0  0  0
    1.5069    2.8034    0.0000 C   0  0
    0.7207    2.1862    0.0000 C   0  0
    1.7931    0.6897    0.0000 C   0  0
   -2.8241   -4.5862    0.0000 O   0  0
   -1.4172   -4.5931    0.0000 O   0  0
    2.1207   -1.5655    0.0000 C   0  0
    1.6069   -2.9310    0.0000 C   0  0
    1.7724   -0.8241    0.0000 C   0  0  2  0  0  0
    2.9345    1.4414    0.0000 C   0  0
    2.2138    3.2138    0.0000 C   0  0
    2.0966   -0.0690    0.0000 C   0  0
    2.9069   -1.3517    0.0000 C   0  0
    2.3517   -3.2759    0.0000 C   0  0
    2.5655   -0.6069    0.0000 C   0  0
    3.3379    2.1517    0.0000 C   0  0
    2.2103    4.0310    0.0000 O   0  0
    2.9207    2.8069    0.0000 O   0  0
    2.4276   -4.0862    0.0000 C   0  0
    4.1552    2.1586    0.0000 C   0  0
    1.7621   -4.5552    0.0000 O   0  0
    3.1759   -4.4207    0.0000 O   0  0
    4.5586    2.8655    0.0000 O   0  0
    4.5655    1.4483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  2  0
  8 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  6
 12 19  1  1
 13 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
 18 27  1  0
 20 28  1  0
 20 29  2  0
 21 30  1  0
 21 31  1  6
 22 32  1  0
 25 33  1  0
 25 34  1  0
 27 35  1  0
 30 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  2  0
 35 44  1  0
 35 45  2  0
 36 46  2  0
 36 47  1  0
 37 48  1  0
 40 49  1  6
 41 50  1  0
 43 51  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  6
 49 55  1  0
 50 56  1  0
 50 57  2  0
 53 58  1  0
 55 59  1  0
 58 60  1  0
 58 61  2  0
 59 62  1  0
 59 63  2  0
  8 11  1  0
 12 14  1  0
 40 43  1  0
 46 48  1  0
 48 51  1  0
M  END
> <Source_Id>
C06408

> <Synonyms>
Precorrin 8X
 Precorrin 8

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 8X

> <Canonical_Smiles>
C[C@H]1C2=N[C@@](C)(CC3=N\C(=C(\C)/C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)\[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)C(=C2CCC(=O)O)C

> <MMDid>
3989

> <Molecular_Formula>
C45H60N4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.410606

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   -0.0034   -0.4138    0.0000 C   0  0
    0.0000    0.4172    0.0000 C   0  0
   -0.7172   -0.8276    0.0000 C   0  0
    0.7138   -0.8276    0.0000 C   0  0
   -0.7172    0.8310    0.0000 C   0  0
    0.7207    0.8276    0.0000 N   0  0
   -1.4345   -0.4138    0.0000 C   0  0
    1.4345   -0.4207    0.0000 C   0  0
   -1.4345    0.4172    0.0000 C   0  0
    1.4379    0.4103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06413
QUINOLINE

> <Synonyms>
Quinoline
quinoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Quinoline

> <Canonical_Smiles>
c1ccc2ncccc2c1

> <MMDid>
3990

> <Molecular_Formula>
C9H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.057849

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.1655    0.0310    0.0000 C   0  0
   -0.1621    0.8621    0.0000 C   0  0
    0.5517   -0.3828    0.0000 C   0  0
   -0.8793   -0.3793    0.0000 C   0  0
    0.5586    1.2759    0.0000 N   0  0
   -0.8793    1.2759    0.0000 C   0  0
    1.2690    0.0241    0.0000 C   0  0
    0.5483   -1.2103    0.0000 C   0  0
   -1.6000    0.0310    0.0000 C   0  0
    1.2724    0.8552    0.0000 C   0  0
   -1.6000    0.8621    0.0000 C   0  0
    1.2586   -1.6241    0.0000 O   0  0
   -0.1690   -1.6172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  8 13  2  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C06414
QUINOLINE-4-CARBOXYLATE

> <Synonyms>
4-Quinolinecarboxylic acid
 Quinoline-4-carboxylate
 Cinchonic acid
quinoline-4-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Quinolinecarboxylic acid

> <Canonical_Smiles>
OC(=O)c1ccnc2ccccc12

> <MMDid>
3991

> <Molecular_Formula>
C10H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.047679

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.1966    0.3414    0.0000 C   0  0
   -0.2000   -0.4897    0.0000 C   0  0
    0.5241    0.7552    0.0000 N   0  0
   -0.9103    0.7586    0.0000 C   0  0
    0.5172   -0.9034    0.0000 C   0  0
   -0.9103   -0.9000    0.0000 C   0  0
    1.2414    0.3345    0.0000 C   0  0
   -1.6310    0.3414    0.0000 C   0  0
    1.2379   -0.4931    0.0000 C   0  0
   -1.6310   -0.4897    0.0000 C   0  0
    1.9586    0.7448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C06415
DB04745

> <Synonyms>
2(1H)-Quinolinone
 Quinolin-2(1H)-one
2-OXOQUINOLINE

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2(1H)-Quinolinone

> <Canonical_Smiles>
O=C1Nc2ccccc2C=C1

> <MMDid>
3992

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910582D

 66 70  0  0  1  0            999 V2000
   -1.6931    0.7552    0.0000 C   0  0
   -1.6931   -0.7414    0.0000 C   0  0
   -2.0655    1.4966    0.0000 C   0  0  2  0  0  0
   -0.8828    0.8862    0.0000 N   0  0
   -2.4035    0.3586    0.0000 C   0  0
   -2.0690   -1.4724    0.0000 C   0  0
   -0.8862   -0.8621    0.0000 N   0  0
   -1.4759    2.0690    0.0000 C   0  0  1  0  0  0
   -2.8828    1.5000    0.0000 C   0  0
   -2.2828    2.2897    0.0000 C   0  0
   -0.7517    1.6862    0.0000 C   0  0
   -2.4103   -0.4552    0.0000 C   0  0
   -3.1000    0.7724    0.0000 O   0  0
   -1.4793   -2.0414    0.0000 C   0  0  2  0  0  0
   -2.8690   -1.6069    0.0000 C   0  0
   -0.7586   -1.6690    0.0000 C   0  0
   -1.4655    2.8862    0.0000 C   0  0
   -3.2793    2.2103    0.0000 C   0  0
   -0.0069    1.9655    0.0000 C   0  0
   -1.4862   -2.8586    0.0000 C   0  0
   -0.6966   -2.2483    0.0000 C   0  0
   -3.1552   -2.3690    0.0000 C   0  0
   -0.0069   -1.9483    0.0000 C   0  0
   -2.1655    3.3000    0.0000 C   0  0
   -4.0931    2.2172    0.0000 O   0  0
   -2.8724    2.9103    0.0000 O   0  0
    0.7207    1.6586    0.0000 C   0  0
   -2.2000   -3.2655    0.0000 C   0  0
   -3.9552   -2.5035    0.0000 O   0  0
   -2.6379   -2.9931    0.0000 O   0  0
    0.7276   -1.6414    0.0000 C   0  0
   -2.1586    4.1138    0.0000 C   0  0
    1.4241    2.0724    0.0000 C   0  0  2  0  0  0
    0.8897    0.8586    0.0000 N   0  0
   -2.2034   -4.0897    0.0000 C   0  0
    1.4379   -2.0276    0.0000 C   0  0
    0.8759   -0.8414    0.0000 N   0  0
   -2.8586    4.5310    0.0000 O   0  0
   -1.4483    4.5172    0.0000 O   0  0
    2.0345    1.5310    0.0000 C   0  0
    1.4241    2.8966    0.0000 C   0  0
    0.6345    2.2828    0.0000 C   0  0
    1.7069    0.7828    0.0000 C   0  0
   -2.9103   -4.4931    0.0000 O   0  0
   -1.5035   -4.5000    0.0000 O   0  0
    2.0345   -1.4724    0.0000 C   0  0
    1.5207   -2.8379    0.0000 C   0  0
    1.6862   -0.7310    0.0000 C   0  0  2  0  0  0
    2.8483    1.5345    0.0000 C   0  0
    2.1276    3.3069    0.0000 C   0  0
    2.0103    0.0276    0.0000 C   0  0
    2.8241   -1.2552    0.0000 C   0  0
    2.2655   -3.1793    0.0000 C   0  0
    2.4793   -0.5103    0.0000 C   0  0
    3.2517    2.2483    0.0000 C   0  0
    2.1241    4.1241    0.0000 O   0  0
    2.8345    2.9035    0.0000 O   0  0
    3.4034   -1.8276    0.0000 C   0  0
    2.3414   -3.9931    0.0000 C   0  0
    4.0690    2.2517    0.0000 C   0  0
    4.1897   -1.6069    0.0000 O   0  0
    3.1966   -2.6172    0.0000 O   0  0
    1.6759   -4.4586    0.0000 O   0  0
    3.0897   -4.3276    0.0000 O   0  0
    4.4724    2.9621    0.0000 O   0  0
    4.4793    1.5448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  6 15  1  0
  7 16  2  0
  8 17  1  6
  9 18  1  0
 11 19  2  0
 14 20  1  6
 14 21  1  1
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  2  0
 19 27  1  0
 20 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 24 32  1  0
 27 33  1  0
 27 34  2  0
 28 35  1  0
 31 36  1  0
 31 37  2  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  1  0
 35 44  1  0
 35 45  2  0
 36 46  2  0
 36 47  1  0
 37 48  1  0
 40 49  1  0
 41 50  1  0
 43 51  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  6
 49 55  1  0
 50 56  1  0
 50 57  2  0
 52 58  1  0
 53 59  1  0
 55 60  1  0
 58 61  1  0
 58 62  2  0
 59 63  1  0
 59 64  2  0
 60 65  1  0
 60 66  2  0
  8 11  1  0
 14 16  1  0
 40 43  2  0
 46 48  1  0
 48 51  1  0
M  END
> <Source_Id>
C06416

> <Synonyms>
Precorrin 5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 5

> <Canonical_Smiles>
CC(=O)C12N\C(=C/C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)C[C@]4(C)N=C(CC5=NC1=C(CC(=O)O)[C@@]5(C)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O)\[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O

> <MMDid>
3993

> <Molecular_Formula>
C45H54N4O17

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.348401

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   22.4922  -17.1397    0.0000 C   0  0  2  0  0  0
   23.6796  -16.4029    0.0000 C   0  0  2  0  0  0
   21.2581  -16.4789    0.0000 C   0  0
   22.5391  -18.5377    0.0000 N   0  0
   24.9137  -17.0637    0.0000 C   0  0
   23.6387  -15.0049    0.0000 C   0  0
   20.1001  -17.2742    0.0000 O   0  0
   21.2815  -15.0809    0.0000 O   0  0
   26.1069  -16.3268    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C06418

> <Synonyms>
D-Isoleucine
 (R)-2-Amino-(S)-3-methylvaleric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Isoleucine

> <Canonical_Smiles>
CC[C@H](C)[C@@H](N)C(=O)O

> <MMDid>
3994

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    0.9034    0.5207    0.0000 C   0  0  1  0  0  0
    0.9034    1.3517    0.0000 C   0  0  2  0  0  0
    0.1862    0.1069    0.0000 O   0  0
    1.6241    0.1103    0.0000 C   0  0  1  0  0  0
    1.6241    1.7655    0.0000 O   0  0
    0.1862    1.7690    0.0000 C   0  0
   -0.5310   -0.3069    0.0000 C   0  0  2  0  0  0
    2.3414    0.5207    0.0000 C   0  0  2  0  0  0
    1.6241   -0.7207    0.0000 O   0  0
    2.3414    1.3517    0.0000 C   0  0  1  0  0  0
   -0.5310    1.3517    0.0000 O   0  0
   -1.2448    0.1103    0.0000 O   0  0
   -0.5310   -1.1379    0.0000 C   0  0  1  0  0  0
    3.0586    0.1103    0.0000 O   0  0
    3.0586    1.7655    0.0000 O   0  0
   -1.9655   -0.3069    0.0000 C   0  0  1  0  0  0
   -1.2448   -1.5483    0.0000 C   0  0  2  0  0  0
    0.1862   -1.5483    0.0000 O   0  0
   -1.9655   -1.1379    0.0000 C   0  0  2  0  0  0
   -2.6862    0.1103    0.0000 C   0  0
   -1.2448   -2.3793    0.0000 O   0  0
   -2.6862   -1.5483    0.0000 O   0  0
   -3.4034   -0.3069    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C06421

> <Synonyms>
alpha-Cellobiose
 1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cellobiose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3995

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    0.9034    0.5207    0.0000 C   0  0  1  0  0  0
    0.9034    1.3517    0.0000 C   0  0  2  0  0  0
    0.1862    0.1069    0.0000 O   0  0
    1.6241    0.1103    0.0000 C   0  0  1  0  0  0
    1.6241    1.7655    0.0000 O   0  0
    0.1862    1.7690    0.0000 C   0  0
   -0.5310   -0.3069    0.0000 C   0  0  2  0  0  0
    2.3414    0.5207    0.0000 C   0  0  2  0  0  0
    1.6241   -0.7207    0.0000 O   0  0
    2.3414    1.3517    0.0000 C   0  0  2  0  0  0
   -0.5310    1.3517    0.0000 O   0  0
   -1.2448    0.1103    0.0000 O   0  0
   -0.5310   -1.1379    0.0000 C   0  0  1  0  0  0
    3.0586    0.1103    0.0000 O   0  0
    3.0586    1.7655    0.0000 O   0  0
   -1.9655   -0.3069    0.0000 C   0  0  1  0  0  0
   -1.2448   -1.5483    0.0000 C   0  0  2  0  0  0
    0.1862   -1.5483    0.0000 O   0  0
   -1.9655   -1.1379    0.0000 C   0  0  2  0  0  0
   -2.6862    0.1103    0.0000 C   0  0
   -1.2448   -2.3793    0.0000 O   0  0
   -2.6862   -1.5483    0.0000 O   0  0
   -3.4034   -0.3069    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  8 10  1  0
 17 19  1  0
M  END
> <Source_Id>
C06422
HMDB00055

> <Synonyms>
beta-Cellobiose
 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
Cellobiose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Cellobiose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
3996

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   -0.9759   -0.2138    0.0000 C   0  0
   -0.3621    0.1448    0.0000 C   0  0
   -1.5897    0.1414    0.0000 C   0  0
    0.2517   -0.2103    0.0000 C   0  0
   -2.2069   -0.2172    0.0000 C   0  0
    0.8655    0.1483    0.0000 C   0  0
   -2.8172    0.1379    0.0000 C   0  0
    1.4793   -0.2069    0.0000 C   0  0
   -3.4310   -0.2207    0.0000 C   0  0
    2.0931    0.1517    0.0000 C   0  0
   -4.0448    0.1345    0.0000 C   0  0
    2.7034   -0.2034    0.0000 C   0  0
   -4.6586   -0.2241    0.0000 C   0  0
    3.3172    0.1552    0.0000 C   0  0
   -5.2724    0.1310    0.0000 C   0  0
    3.9310   -0.2000    0.0000 C   0  0
   -5.8862   -0.2276    0.0000 O   0  0
   -5.2724    0.8414    0.0000 O   0  0
    4.5483    0.1586    0.0000 C   0  0
    5.1621   -0.1966    0.0000 C   0  0
    5.7759    0.1621    0.0000 C   0  0
    6.3897   -0.1897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C06425
HMDB02212
LMFA01010020

> <Synonyms>
Icosanoic acid
 Eicosanoic acid
 Arachidic acid
Arachidic acid
LMFA01010020

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Icosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
3997

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.0966   -0.2138    0.0000 C   0  0
   -0.4345    0.1690    0.0000 C   0  0
   -1.8655   -0.2138    0.0000 C   0  0
    0.2310   -0.2138    0.0000 C   0  0
   -2.5276    0.1690    0.0000 C   0  0
    1.0000   -0.2138    0.0000 C   0  0
   -3.1931   -0.2138    0.0000 C   0  0
    1.6621    0.1690    0.0000 C   0  0
   -3.8621    0.1759    0.0000 C   0  0
    2.3276   -0.2138    0.0000 C   0  0
   -4.5310   -0.2138    0.0000 C   0  0
    3.0931   -0.2138    0.0000 C   0  0
   -5.1966    0.1690    0.0000 C   0  0
    3.7586    0.1759    0.0000 C   0  0
   -5.8586   -0.2138    0.0000 O   0  0
   -5.1966    0.9379    0.0000 O   0  0
    4.4241   -0.2069    0.0000 C   0  0
    5.0897    0.1793    0.0000 C   0  0
    5.7552   -0.2000    0.0000 C   0  0
    6.4172    0.1862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C06426
HMDB03073
LMFA01030141
D07213

> <Synonyms>
(6Z,9Z,12Z)-Octadecatrienoic acid
 6,9,12-Octadecatrienoic acid
 gamma-Linolenic acid
 Gamolenic acid
Gamma-Linolenic acid
LMFA01030141
Gamolenic acid (INN)

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(6Z,9Z,12Z)-Octadecatrienoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
3998

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.1552    0.1172    0.0000 C   0  0
   -0.4897   -0.2655    0.0000 C   0  0
   -1.8172   -0.2690    0.0000 C   0  0
    0.1793    0.1207    0.0000 C   0  0
   -2.4828    0.1138    0.0000 C   0  0
    0.9448    0.1207    0.0000 C   0  0
   -3.1483   -0.2724    0.0000 C   0  0
    1.6069   -0.2655    0.0000 C   0  0
   -3.8172    0.1138    0.0000 C   0  0
    2.2724    0.1207    0.0000 C   0  0
   -4.4862   -0.2724    0.0000 C   0  0
    3.0379    0.1207    0.0000 C   0  0
   -5.1483    0.1103    0.0000 C   0  0
    3.7034   -0.2655    0.0000 C   0  0
   -5.8138   -0.2759    0.0000 O   0  0
   -5.1517    0.8759    0.0000 O   0  0
    4.3690    0.1138    0.0000 C   0  0
    5.1345    0.1138    0.0000 C   0  0
    5.8000   -0.2690    0.0000 C   0  0
    6.4621    0.1138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C06427
LMFA01030152
DB00132

> <Synonyms>
(9Z,12Z,15Z)-Octadecatrienoic acid
 alpha-Linolenic acid
 9,12,15-Octadecatrienoic acid
 Linolenate
 alpha-Linolenate
LMFA01030152
Alpha-Linolenic Acid

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(9Z,12Z,15Z)-Octadecatrienoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
3999

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   -1.0379    0.0931    0.0000 C   0  0
   -0.3552    0.0931    0.0000 C   0  0
   -1.6276   -0.2483    0.0000 C   0  0
    0.2345   -0.2483    0.0000 C   0  0
   -2.2138    0.0931    0.0000 C   0  0
    0.8241    0.0931    0.0000 C   0  0
   -2.8966    0.0931    0.0000 C   0  0
    1.5069    0.0931    0.0000 C   0  0
   -3.4828   -0.2483    0.0000 C   0  0
    2.1000   -0.2483    0.0000 C   0  0
   -4.0828    0.0931    0.0000 C   0  0
    2.6897    0.0931    0.0000 C   0  0
   -4.6724   -0.2483    0.0000 C   0  0
    3.3724    0.0931    0.0000 C   0  0
   -5.2621    0.0931    0.0000 C   0  0
    3.9690   -0.2483    0.0000 C   0  0
   -5.8552   -0.2483    0.0000 O   0  0
   -5.2621    0.7759    0.0000 O   0  0
    4.5586    0.0931    0.0000 C   0  0
    5.2414    0.0931    0.0000 C   0  0
    5.8345   -0.2483    0.0000 C   0  0
    6.4207    0.0931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C06428
HMDB01999
LMFA01030759
DB00159

> <Synonyms>
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid
 (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid
 Eicosapentaenoic acid
 5,8,11,14,17-Icosapentaenoic acid
 (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate
Eicosapentaenoic acid
LMFA01030759
Icosapent

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
4000

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   -1.4379   -0.1414    0.0000 C   0  0
   -0.9000    0.1690    0.0000 C   0  0
   -2.0552   -0.1414    0.0000 C   0  0
   -0.3655   -0.1414    0.0000 C   0  0
   -2.5897    0.1690    0.0000 C   0  0
    0.2517   -0.1414    0.0000 C   0  0
   -3.1207   -0.1414    0.0000 C   0  0
    0.7862    0.1690    0.0000 C   0  0
   -3.7414   -0.1414    0.0000 C   0  0
    1.3207   -0.1414    0.0000 C   0  0
   -4.2724    0.1690    0.0000 C   0  0
    1.9379   -0.1414    0.0000 C   0  0
   -4.8138   -0.1414    0.0000 C   0  0
    2.4793    0.1690    0.0000 C   0  0
   -5.3483    0.1690    0.0000 C   0  0
    3.0172   -0.1414    0.0000 C   0  0
   -5.8828   -0.1414    0.0000 O   0  0
   -5.3483    0.7862    0.0000 O   0  0
    3.6345   -0.1414    0.0000 C   0  0
    4.1724    0.1690    0.0000 C   0  0
    4.7034   -0.1414    0.0000 C   0  0
    5.3207   -0.1414    0.0000 C   0  0
    5.8586    0.1690    0.0000 C   0  0
    6.3931   -0.1414    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C06429
HMDB02183
LMFA01030185

> <Synonyms>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid
 4,7,10,13,16,19-Docosahexaenoic acid
 Docosahexaenoic acid
Docosahexaenoic acid
LMFA01030185

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
4001

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.2759    0.0931    0.0000 C   0  0  2  0  0  0
   -0.0207   -0.6931    0.0000 C   0  0  2  0  0  0
    0.3931    0.5793    0.0000 O   0  0
   -1.0621    0.3448    0.0000 C   0  0
    0.8034   -0.6931    0.0000 C   0  0  1  0  0  0
   -0.5034   -1.3586    0.0000 O   0  0
    1.0621    0.0931    0.0000 C   0  0
   -1.2345    1.1517    0.0000 C   0  0
   -1.6759   -0.2069    0.0000 O   0  0
    1.2897   -1.3586    0.0000 O   0  0
    1.8483    0.3448    0.0000 O   0  0
   -0.6207    1.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  1
  7 11  2  0
  8 12  2  0
  5  7  1  0
M  END
> <Source_Id>
C06430

> <Synonyms>
D-Galacturonolactone
 D-gamma-Galacturonolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Galacturonolactone

> <Canonical_Smiles>
OC(C=O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O

> <MMDid>
4002

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    2.4828    0.5034    0.0000 N   0  0
    3.1172    0.0655    0.0000 C   0  0
    1.7241    0.2552    0.0000 C   0  0  2  0  0  0
    2.7690    1.3310    0.0000 C   0  0
    3.8483    0.6034    0.0000 C   0  0
    3.1966   -0.7759    0.0000 N   0  0
    1.0483    0.7621    0.0000 O   0  0
    1.4690   -0.4862    0.0000 C   0  0  1  0  0  0
    3.6276    1.3276    0.0000 N   0  0
    4.5931    0.2759    0.0000 C   0  0
    3.9828   -1.1241    0.0000 C   0  0
    0.3931    0.2897    0.0000 C   0  0  1  0  0  0
    0.6483   -0.4862    0.0000 C   0  0  1  0  0  0
    1.8586   -1.1586    0.0000 O   0  0
    4.6897   -0.6069    0.0000 N   0  0
    5.2483    0.7655    0.0000 N   0  0
   -0.3897    0.5448    0.0000 C   0  0
    0.3828   -1.2690    0.0000 O   0  0
   -1.0035   -0.0034    0.0000 O   0  0
   -1.8310   -0.0034    0.0000 P   0  0
   -2.6552   -0.0034    0.0000 O   0  0
   -1.8345   -0.8310    0.0000 O   0  0
   -1.8345    0.8207    0.0000 O   0  0
   -3.3690    0.4103    0.0000 C   0  0
   -4.0828    0.0000    0.0000 C   0  0
   -3.3690    1.2345    0.0000 O   0  0
   -4.0828   -0.8241    0.0000 C   0  0
   -4.7966    0.4103    0.0000 C   0  0
   -4.7966   -1.2379    0.0000 C   0  0
   -5.5138    0.0000    0.0000 C   0  0
   -5.5138   -0.8241    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  2  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 30 31  2  0
M  END
> <Source_Id>
C06433

> <Synonyms>
5'-Benzoylphosphoadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Benzoylphosphoadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O

> <MMDid>
4003

> <Molecular_Formula>
C17H18N5O8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.089302

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    2.5931    0.5897    0.0000 N   0  0
    1.8241    0.8345    0.0000 C   0  0
    2.0724   -0.5310    0.0000 C   0  0  2  0  0  0
    3.0690    1.2379    0.0000 C   0  0
    1.8241    1.6483    0.0000 C   0  0
    1.1207    0.4276    0.0000 N   0  0
    1.4207   -0.0655    0.0000 O   0  0
    1.8241   -1.3035    0.0000 C   0  0  1  0  0  0
    2.5966    1.9000    0.0000 N   0  0
    1.1207    2.0483    0.0000 C   0  0
    0.4276    0.8345    0.0000 C   0  0
    0.7724   -0.5310    0.0000 C   0  0  1  0  0  0
    1.0138   -1.3035    0.0000 C   0  0  1  0  0  0
    2.3000   -1.9517    0.0000 O   0  0
    0.4276    1.6483    0.0000 N   0  0
    1.1172    2.8517    0.0000 O   0  0
    0.0138   -0.2793    0.0000 C   0  0
    0.5448   -1.9483    0.0000 O   0  0
   -0.5862   -0.8172    0.0000 O   0  0
   -1.4103   -0.8172    0.0000 P   0  0
   -2.2345   -0.8172    0.0000 O   0  0
   -1.4138   -1.6414    0.0000 O   0  0
   -1.4138    0.0069    0.0000 O   0  0
   -2.9483   -0.4034    0.0000 C   0  0
   -3.6621   -0.8172    0.0000 C   0  0
   -2.9483    0.4207    0.0000 O   0  0
   -4.3759   -0.4034    0.0000 C   0  0
   -5.0931   -0.8172    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C06435

> <Synonyms>
5'-Butyrylphosphoinosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Butyrylphosphoinosine

> <Canonical_Smiles>
CCCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
4004

> <Molecular_Formula>
C14H19N4O9P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.088968

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    1.5379    0.0828    0.0000 C   0  0  2  0  0  0
    2.3310    0.3414    0.0000 N   0  0
    0.8931    0.5552    0.0000 O   0  0
    1.2966   -0.7276    0.0000 C   0  0  1  0  0  0
    2.9517   -0.2103    0.0000 C   0  0
    2.5035    1.1517    0.0000 C   0  0
    0.2207    0.0621    0.0000 C   0  0  1  0  0  0
    0.4655   -0.7276    0.0000 C   0  0  1  0  0  0
    1.7828   -1.3931    0.0000 O   0  0
    3.7414    0.0517    0.0000 N   0  0
    2.7862   -1.0172    0.0000 O   0  0
    3.2828    1.4172    0.0000 C   0  0
   -0.5690    0.3172    0.0000 C   0  0
   -0.0241   -1.3897    0.0000 O   0  0
    3.9103    0.8621    0.0000 C   0  0
   -1.1552   -0.2586    0.0000 O   0  0
    4.6966    1.1207    0.0000 O   0  0
   -1.9793   -0.2586    0.0000 P   0  0
   -2.8034   -0.2586    0.0000 O   0  0
   -1.9828   -1.0828    0.0000 O   0  0
   -1.9828    0.5655    0.0000 O   0  0
   -3.5207    0.1552    0.0000 C   0  0
   -4.2345   -0.2586    0.0000 C   0  0
   -3.5207    0.9793    0.0000 O   0  0
   -4.9483    0.1552    0.0000 C   0  0
   -5.6621   -0.2586    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C06436

> <Synonyms>
5'-Butyrylphosphouridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Butyrylphosphouridine

> <Canonical_Smiles>
CCCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O

> <MMDid>
4005

> <Molecular_Formula>
C13H19N2O10P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.077735

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -2.1207    0.3207    0.0000 C   0  0  2  0  0  0
   -2.1517   -0.5103    0.0000 C   0  0  2  0  0  0
   -2.8966    0.6069    0.0000 C   0  0  2  0  0  0
   -1.4345    0.7793    0.0000 C   0  0
   -2.9552   -0.7310    0.0000 C   0  0
   -1.4345   -0.9172    0.0000 C   0  0
   -3.4138   -0.0379    0.0000 C   0  0
   -3.1241    1.4138    0.0000 O   0  0
   -0.6931    0.4138    0.0000 C   0  0
   -3.2483   -1.5138    0.0000 O   0  0
   -0.7241   -0.5000    0.0000 C   0  0
   -0.0069    0.8724    0.0000 C   0  0
   -0.0069   -0.9069    0.0000 C   0  0  2  0  0  0
    0.7310    0.5069    0.0000 C   0  0
    0.7069   -0.4931    0.0000 C   0  0
   -0.0103   -1.7448    0.0000 O   0  0
    1.4172    0.9655    0.0000 C   0  0
    1.4276   -0.9000    0.0000 C   0  0
    2.1586    0.6034    0.0000 C   0  0
    2.1379   -0.4897    0.0000 C   0  0
    2.8448    1.0621    0.0000 C   0  0
    2.8517   -0.8966    0.0000 C   0  0
    3.5828    0.6966    0.0000 O   0  0
    2.7897    1.8828    0.0000 O   0  0
    3.5690   -0.4862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C06438
HMDB05102
LMFA03010049

> <Synonyms>
Prostaglandin D1
Prostaglandin D1
LMFA03010049

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin D1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
4006

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -2.2034    0.3828    0.0000 C   0  0  2  0  0  0
   -2.2069   -0.4345    0.0000 C   0  0  2  0  0  0
   -2.9793    0.6345    0.0000 C   0  0
   -1.3690    1.1207    0.0000 C   0  0
   -2.9724   -0.6828    0.0000 C   0  0  1  0  0  0
   -1.4966   -0.8345    0.0000 C   0  0
   -3.4552   -0.0276    0.0000 C   0  0
   -3.2483    1.4345    0.0000 O   0  0
   -0.6655    0.7103    0.0000 C   0  0
   -3.2310   -1.4862    0.0000 O   0  0
   -0.7931   -0.4345    0.0000 C   0  0
    0.1379    0.7103    0.0000 C   0  0
   -0.0897   -0.8345    0.0000 C   0  0  2  0  0  0
    0.8379    1.1207    0.0000 C   0  0
    0.6138   -0.4345    0.0000 C   0  0
   -0.0897   -1.6483    0.0000 O   0  0
    1.5345    0.7172    0.0000 C   0  0
    1.3207   -0.8345    0.0000 C   0  0
    2.2379    1.1241    0.0000 C   0  0
    2.1448   -0.8345    0.0000 C   0  0
    2.9379    0.7276    0.0000 C   0  0
    2.8517   -0.4172    0.0000 C   0  0
    3.6586    1.1448    0.0000 O   0  0
    2.9483   -0.0966    0.0000 O   0  0
    3.5690   -0.8241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C06439
HMDB02664
LMFA03010135

> <Synonyms>
Prostaglandin E3
Prostaglandin E3
LMFA03010135

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin E3

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
4007

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.5379    0.5172    0.0000 C   0  0  2  0  0  0
   -0.5379   -0.3138    0.0000 C   0  0  2  0  0  0
    0.1793    0.9345    0.0000 O   0  0
   -1.2552    0.9345    0.0000 C   0  0
    0.1793   -0.7241    0.0000 C   0  0  1  0  0  0
   -1.2552   -0.7241    0.0000 O   0  0
    0.8966    0.5172    0.0000 C   0  0
   -1.9759    0.5172    0.0000 O   0  0
    0.8966   -0.3138    0.0000 C   0  0
    0.1793   -1.5552    0.0000 O   0  0
    1.6138    0.9345    0.0000 O   0  0
    1.6138   -0.7241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  9 12  2  0
  7  9  1  0
M  END
> <Source_Id>
C06440

> <Synonyms>
2-Dehydro-D-glucono-1,5-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dehydro-D-glucono-1,5-lactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)C(=O)[C@@H](O)[C@@H]1O

> <MMDid>
4008

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.5345    0.1724    0.0000 C   0  0  3  0  0  0
   -0.7793   -0.6000    0.0000 C   0  0  1  0  0  0
    0.0517    0.7621    0.0000 C   0  0
   -1.2172    0.6655    0.0000 O   0  0
    0.2276   -0.1069    0.0000 O   0  0
   -1.6172   -0.6000    0.0000 C   0  0  2  0  0  0
   -0.2966   -1.2724    0.0000 O   0  0
    0.8034    0.4172    0.0000 O   0  0
   -1.8828    0.1862    0.0000 C   0  0
   -2.1000   -1.2759    0.0000 O   0  0
    1.6276    0.4172    0.0000 P   0  0
    1.6241   -0.4069    0.0000 O   0  0
    2.4552    0.4172    0.0000 O   0  0
    1.6241    1.2414    0.0000 O   0  0
  1  2  1  0
  1  3  1  4
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  1
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  6  9  1  0
M  END
> <Source_Id>
C06441

> <Synonyms>
L-Xylulose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Xylulose 1-phosphate

> <Canonical_Smiles>
O[C@H]1COC(O)(COP(=O)(O)O)[C@@H]1O

> <MMDid>
4009

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.2586    0.3000    0.0000 C   0  0
    0.9759   -0.1069    0.0000 C   0  0  1  0  0  0
   -0.4552   -0.1103    0.0000 C   0  0
    1.6931    0.3069    0.0000 C   0  0
    0.9724   -0.9379    0.0000 N   0  0
   -1.1724    0.2966    0.0000 N   0  0
    2.4103   -0.1034    0.0000 O   0  0
    1.6897    1.1345    0.0000 O   0  0
   -1.8897   -0.1172    0.0000 C   0  0
   -2.6034    0.2966    0.0000 C   0  0
   -1.8931   -0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C06442

> <Synonyms>
N-gamma-Acetyldiaminobutyrate
 N-Acetyl-L-2,4-diaminobutyrate
 N-Acetyl-L-2,4-diaminobutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-gamma-Acetyldiaminobutyrate

> <Canonical_Smiles>
CC(=O)NCC[C@H](N)C(=O)O

> <MMDid>
4010

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.0931   -0.8241    0.0000 C   0  0
    0.0862    0.0000    0.0000 C   0  0
    0.8069   -1.2379    0.0000 C   0  0
   -0.6241   -1.2379    0.0000 C   0  0
   -0.6310    0.4103    0.0000 N   0  0
    0.8000    0.4172    0.0000 O   0  0
    0.8069   -2.0621    0.0000 C   0  0
    1.5138   -0.8207    0.0000 O   0  0
   -0.6241   -2.0621    0.0000 C   0  0
   -0.6345    1.2379    0.0000 C   0  0
    0.0931   -2.4759    0.0000 C   0  0
    1.5138   -2.4759    0.0000 O   0  0
    0.0759    1.6552    0.0000 C   0  0
   -1.3517    1.6448    0.0000 C   0  0
    0.0724    2.4793    0.0000 C   0  0
   -1.3552    2.4724    0.0000 C   0  0
   -0.6448    2.8862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
  9 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C06444

> <Synonyms>
Benzoyldehydro-2,3-dihydroxy-benzone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzoyldehydro-2,3-dihydroxy-benzone

> <Canonical_Smiles>
OC(Nc1ccccc1)c2cccc(O)c2O

> <MMDid>
4011

> <Molecular_Formula>
C13H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.089544

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    2.1793   -0.8724    0.0000 C   0  0
    2.1724   -0.0414    0.0000 C   0  0
    2.8966   -1.2828    0.0000 C   0  0
    1.4586   -1.2828    0.0000 C   0  0
    1.4517    0.3759    0.0000 N   0  0
    2.8897    0.3793    0.0000 O   0  0
    2.8966   -2.1138    0.0000 C   0  0
    3.6103   -0.8655    0.0000 O   0  0
    1.4586   -2.1138    0.0000 C   0  0
    1.4448    1.2034    0.0000 C   0  0
    2.1793   -2.5310    0.0000 C   0  0
    3.6103   -2.5310    0.0000 O   0  0
    0.7345    1.6103    0.0000 C   0  0
    2.1621    1.6207    0.0000 C   0  0
    0.0207    1.2000    0.0000 C   0  0
    2.8759    1.2069    0.0000 O   0  0
    2.1586    2.4448    0.0000 O   0  0
   -0.6897    1.6069    0.0000 C   0  0
   -1.4034    1.1966    0.0000 C   0  0
   -2.1172    1.6035    0.0000 N   0  0
   -2.8345    1.1966    0.0000 C   0  0
   -2.8379    0.3690    0.0000 C   0  0
   -3.5483    1.6069    0.0000 O   0  0
   -3.5552   -0.0379    0.0000 C   0  0
   -2.1241   -0.0448    0.0000 C   0  0
   -3.5586   -0.8621    0.0000 C   0  0
   -4.2690    0.3759    0.0000 O   0  0
   -2.1310   -0.8724    0.0000 C   0  0
   -2.8448   -1.2793    0.0000 C   0  0
   -4.2793   -1.2655    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  2  0
 26 29  2  0
 26 30  1  0
  9 11  1  0
 28 29  1  0
M  END
> <Source_Id>
C06446

> <Synonyms>
2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine

> <Canonical_Smiles>
OC(NC(CCCCNC(=O)c1cccc(O)c1O)C(=O)O)c2cccc(O)c2O

> <MMDid>
4012

> <Molecular_Formula>
C20H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.153268

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    2.1793   -0.8724    0.0000 C   0  0
    2.1724   -0.0414    0.0000 C   0  0
    2.8966   -1.2828    0.0000 C   0  0
    1.4586   -1.2828    0.0000 C   0  0
    1.4517    0.3759    0.0000 N   0  0
    2.8897    0.3793    0.0000 O   0  0
    2.8966   -2.1138    0.0000 C   0  0
    3.6103   -0.8655    0.0000 O   0  0
    1.4586   -2.1138    0.0000 C   0  0
    1.4448    1.2034    0.0000 C   0  0
    2.1793   -2.5310    0.0000 C   0  0
    3.6103   -2.5310    0.0000 O   0  0
    0.7345    1.6103    0.0000 C   0  0
    2.1621    1.6207    0.0000 C   0  0
    0.0207    1.2000    0.0000 C   0  0
    2.8759    1.2069    0.0000 N   0  0
    2.1586    2.4448    0.0000 O   0  0
   -0.6897    1.6069    0.0000 C   0  0
   -1.4034    1.1966    0.0000 C   0  0
   -2.1172    1.6035    0.0000 N   0  0
   -2.8345    1.1966    0.0000 C   0  0
   -2.8379    0.3690    0.0000 C   0  0
   -3.5483    1.6069    0.0000 O   0  0
   -3.5552   -0.0379    0.0000 C   0  0
   -2.1241   -0.0448    0.0000 C   0  0
   -3.5586   -0.8621    0.0000 C   0  0
   -4.2690    0.3759    0.0000 O   0  0
   -2.1310   -0.8724    0.0000 C   0  0
   -2.8448   -1.2793    0.0000 C   0  0
   -4.2793   -1.2655    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  2  0
 26 29  2  0
 26 30  1  0
  9 11  1  0
 28 29  1  0
M  END
> <Source_Id>
C06447

> <Synonyms>
2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide

> <Canonical_Smiles>
NC(=O)C(CCCCNC(=O)c1cccc(O)c1O)NC(O)c2cccc(O)c2O

> <MMDid>
4013

> <Molecular_Formula>
C20H25N3O7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.169252

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    2.2552   -0.7862    0.0000 C   0  0
    2.2448    0.0414    0.0000 C   0  0
    2.9690   -1.2000    0.0000 C   0  0
    1.5345   -1.2000    0.0000 C   0  0
    1.5241    0.4586    0.0000 N   0  0
    2.9621    0.4621    0.0000 O   0  0
    2.9690   -2.0276    0.0000 C   0  0
    3.6828   -0.7828    0.0000 O   0  0
    1.5345   -2.0276    0.0000 C   0  0
    1.5207    1.2897    0.0000 C   0  0
    2.2552   -2.4448    0.0000 C   0  0
    3.6828   -2.4448    0.0000 O   0  0
    0.8069    1.6965    0.0000 C   0  0
    2.2379    1.7035    0.0000 C   0  0
    0.0966    1.2828    0.0000 C   0  0
    2.9483    1.2931    0.0000 O   0  0
   -0.6172    1.6931    0.0000 C   0  0
   -1.3276    1.2793    0.0000 C   0  0
   -2.0414    1.6897    0.0000 N   0  0
   -2.7586    1.2793    0.0000 C   0  0
   -2.7621    0.4552    0.0000 C   0  0
   -3.4759    1.6931    0.0000 O   0  0
   -3.4793    0.0448    0.0000 C   0  0
   -2.0517    0.0379    0.0000 C   0  0
   -3.4828   -0.7793    0.0000 C   0  0
   -4.1966    0.4586    0.0000 O   0  0
   -2.0552   -0.7862    0.0000 C   0  0
   -2.7724   -1.1966    0.0000 C   0  0
   -4.2034   -1.1828    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  2  0
 25 28  2  0
 25 29  1  0
  9 11  1  0
 27 28  1  0
M  END
> <Source_Id>
C06448

> <Synonyms>
Myxochlin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochlin A

> <Canonical_Smiles>
OCC(CCCCNC(=O)c1cccc(O)c1O)NC(O)c2cccc(O)c2O

> <MMDid>
4014

> <Molecular_Formula>
C20H26N2O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.174003

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    2.2552   -0.7862    0.0000 C   0  0
    2.2448    0.0414    0.0000 C   0  0
    2.9690   -1.2000    0.0000 C   0  0
    1.5345   -1.2000    0.0000 C   0  0
    1.5241    0.4586    0.0000 N   0  0
    2.9621    0.4621    0.0000 O   0  0
    2.9690   -2.0276    0.0000 C   0  0
    3.6828   -0.7828    0.0000 O   0  0
    1.5345   -2.0276    0.0000 C   0  0
    1.5207    1.2897    0.0000 C   0  0
    2.2552   -2.4448    0.0000 C   0  0
    3.6828   -2.4448    0.0000 O   0  0
    0.8069    1.6965    0.0000 C   0  0
    2.2379    1.7035    0.0000 C   0  0
    0.0966    1.2828    0.0000 C   0  0
    2.9483    1.2931    0.0000 N   0  0
   -0.6172    1.6931    0.0000 C   0  0
   -1.3276    1.2793    0.0000 C   0  0
   -2.0414    1.6897    0.0000 N   0  0
   -2.7586    1.2793    0.0000 C   0  0
   -2.7621    0.4552    0.0000 C   0  0
   -3.4759    1.6931    0.0000 O   0  0
   -3.4793    0.0448    0.0000 C   0  0
   -2.0517    0.0379    0.0000 C   0  0
   -3.4828   -0.7793    0.0000 C   0  0
   -4.1966    0.4586    0.0000 O   0  0
   -2.0552   -0.7862    0.0000 C   0  0
   -2.7724   -1.1966    0.0000 C   0  0
   -4.2034   -1.1828    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  2  0
 25 28  2  0
 25 29  1  0
  9 11  1  0
 27 28  1  0
M  END
> <Source_Id>
C06449

> <Synonyms>
Myxochlin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochlin B

> <Canonical_Smiles>
NCC(CCCCNC(=O)c1cccc(O)c1O)NC(O)c2cccc(O)c2O

> <MMDid>
4015

> <Molecular_Formula>
C20H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.189987

$$$$

  SciTegic01210910582D

 39 41  0  0  0  0            999 V2000
    1.1897   -1.4897    0.0000 C   0  0
    1.1793   -0.6586    0.0000 C   0  0
    1.9035   -1.9000    0.0000 C   0  0
    0.4690   -1.9000    0.0000 C   0  0
    0.4586   -0.2448    0.0000 N   0  0
    1.8966   -0.2379    0.0000 O   0  0
    1.9035   -2.7310    0.0000 C   0  0
    2.6172   -1.4862    0.0000 O   0  0
    0.4690   -2.7310    0.0000 C   0  0
    0.4552    0.5862    0.0000 C   0  0
    1.1897   -3.1483    0.0000 C   0  0
    2.6172   -3.1483    0.0000 O   0  0
    1.1724    1.0035    0.0000 C   0  0
   -0.2586    0.9931    0.0000 C   0  0
    1.1690    1.8276    0.0000 N   0  0
   -0.9690    0.5828    0.0000 C   0  0
    1.8793    2.2448    0.0000 C   0  0
   -1.6828    0.9897    0.0000 C   0  0
    2.5931    1.8310    0.0000 C   0  0
    1.8759    3.0690    0.0000 O   0  0
   -2.3931    0.5793    0.0000 C   0  0
    3.3103    2.2414    0.0000 C   0  0
    2.5897    1.0069    0.0000 C   0  0
   -3.1069    0.9862    0.0000 N   0  0
    4.0207    1.8241    0.0000 C   0  0
    3.3000    3.0690    0.0000 O   0  0
    3.3000    0.5897    0.0000 C   0  0
   -3.8241    0.5793    0.0000 C   0  0
    4.0172    1.0000    0.0000 C   0  0
    4.7310    2.2448    0.0000 O   0  0
   -3.8276   -0.2483    0.0000 C   0  0
   -4.5414    0.9897    0.0000 O   0  0
   -4.5448   -0.6552    0.0000 C   0  0
   -3.1172   -0.6655    0.0000 C   0  0
   -4.5483   -1.4793    0.0000 C   0  0
   -5.2621   -0.2448    0.0000 O   0  0
   -3.1207   -1.4897    0.0000 C   0  0
   -3.8379   -1.8966    0.0000 C   0  0
   -5.2690   -1.8862    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 28 31  1  0
 28 32  2  0
 31 33  2  0
 31 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  2  0
 35 38  2  0
 35 39  1  0
  9 11  1  0
 27 29  2  0
 37 38  1  0
M  END
> <Source_Id>
C06450

> <Synonyms>
Myxochlin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochlin C

> <Canonical_Smiles>
OC(NC(CCCCNC(=O)c1cccc(O)c1O)CNC(=O)c2cccc(O)c2O)c3cccc(O)c3O

> <MMDid>
4016

> <Molecular_Formula>
C27H31N3O9

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.206032

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.3586    0.2000    0.0000 C   0  0
   -0.4655    0.2069    0.0000 P   0  0
    0.7655   -0.5172    0.0000 C   0  0
   -1.3172    0.2138    0.0000 O   0  0
   -0.4655   -0.6138    0.0000 O   0  0
   -0.4655    1.0345    0.0000 O   0  0
    1.5897   -0.5241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C06451

> <Synonyms>
2-Hydroxyethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyethylphosphonate

> <Canonical_Smiles>
OCCP(=O)(O)O

> <MMDid>
4017

> <Molecular_Formula>
C2H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.008197

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.6069   -0.0103    0.0000 P   0  0
    0.1034    0.4103    0.0000 C   0  0
   -1.4621   -0.0034    0.0000 O   0  0
   -0.6069   -0.8310    0.0000 O   0  0
   -0.6069    0.8172    0.0000 O   0  0
    0.8207    0.0069    0.0000 C   0  0
    1.5310    0.4276    0.0000 C   0  0
    0.8310   -0.8172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C06452

> <Synonyms>
2-Hydroxypropylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxypropylphosphonate

> <Canonical_Smiles>
CC(O)CP(=O)(O)O

> <MMDid>
4018

> <Molecular_Formula>
C3H9O4P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.023847

$$$$

  SciTegic01210910582D

 92 97  0  0  1  0            999 V2000
   28.7040  -19.9936    0.0000 C   0  0
   28.7040  -17.6022    0.0000 C   0  0  1  0  0  0
   28.1160  -21.1537    0.0000 C   0  0  1  0  0  0
   29.9832  -20.1844    0.0000 N   0  5
   28.1160  -16.4183    0.0000 C   0  0  2  0  0  0
   29.9991  -17.3955    0.0000 N   0  0
   27.4328  -17.9358    0.0000 C   0  0
   29.0535  -22.0754    0.0000 C   0  0  2  0  0  0
   26.6858  -21.1457    0.0000 C   0  0
   30.2056  -21.4636    0.0000 C   0  0
   29.0535  -15.5047    0.0000 C   0  0  1  0  0  0
   26.8130  -16.3946    0.0000 C   0  0
   27.7743  -15.1550    0.0000 C   0  0
   30.2215  -16.1165    0.0000 C   0  0
   29.0457  -23.3784    0.0000 C   0  0
   30.2929  -22.4012    0.0000 C   0  0
   26.2250  -22.3694    0.0000 C   0  0
   31.3975  -21.9323    0.0000 C   0  0
   29.0694  -14.2015    0.0000 C   0  0
   26.1614  -15.2900    0.0000 C   0  0
   31.3975  -15.6635    0.0000 C   0  0
   27.8936  -24.0459    0.0000 C   0  0
   24.9460  -22.5758    0.0000 N   0  0
   27.0434  -23.3703    0.0000 O   0  0
   32.5733  -21.4238    0.0000 C   0  0
   31.4594  -24.4253    0.0000 C   0  0
   27.9492  -13.5342    0.0000 C   0  0
   24.8743  -15.2743    0.0000 N   0  0
   26.8367  -14.1538    0.0000 O   0  0
   32.5655  -16.1483    0.0000 C   0  0
   31.4594  -14.3446    0.0000 C   0  0
   27.8856  -25.3408    0.0000 C   0  0
   33.7095  -22.0436    0.0000 C   0  0  2  0  0  0
   32.8037  -20.1604    0.0000 N   0  0
   27.9029  -12.2631    0.0000 C   0  0
   33.7016  -15.5126    0.0000 C   0  0  2  0  0  0
   32.8274  -17.4432    0.0000 N   0  0
   26.7653  -25.9924    0.0000 N   0  0
   29.0139  -26.0161    0.0000 O   0  0
   34.6707  -21.1537    0.0000 C   0  0
   33.8445  -23.3625    0.0000 C   0  0
   34.1148  -19.9936    0.0000 C   0  0
   26.8448  -11.5877    0.0000 N   0  0
   29.1012  -11.6193    0.0000 O   0  0
   34.6629  -16.3628    0.0000 C   0  0  1  0  0  0
   33.6936  -14.1778    0.0000 C   0  0
   32.6402  -15.1709    0.0000 C   0  0
   34.1466  -17.5545    0.0000 C   0  0
   26.7653  -27.3350    0.0000 C   0  0
   35.9263  -20.8120    0.0000 C   0  0
   35.1555  -22.3931    0.0000 C   0  0
   35.0364  -23.8869    0.0000 C   0  0
   34.6233  -18.7701    0.0000 C   0  0
   35.9659  -16.3469    0.0000 C   0  0
   34.8219  -13.5024    0.0000 C   0  0
   25.5814  -28.0184    0.0000 C   0  0  1  0  0  0
   35.1555  -25.1820    0.0000 C   0  0
   36.6253  -15.2186    0.0000 C   0  0
   34.8060  -12.2313    0.0000 N   0  0
   35.9500  -14.1778    0.0000 O   0  0
   25.5814  -29.3850    0.0000 O   0  0
   24.4056  -27.3431    0.0000 C   0  0
   34.0908  -25.9366    0.0000 N   0  0
   36.3631  -25.7380    0.0000 O   0  0
   37.9205  -15.2107    0.0000 C   0  0
   24.3817  -30.0762    0.0000 P   0  0
   38.5718  -14.0824    0.0000 N   0  0
   38.5958  -16.3469    0.0000 O   0  0
   25.8199  -30.7119    0.0000 O   0  0
   23.4123  -31.0456    0.0000 O   0  0
   23.1819  -29.3850    0.0000 O   0  5
   26.5745  -31.7605    0.0000 C   0  0  2  0  0  0
   26.1614  -32.9762    0.0000 C   0  0  2  0  0  0
   27.8618  -31.7686    0.0000 C   0  0  2  0  0  0
   27.1307  -33.6356    0.0000 O   0  0
   24.7393  -33.4451    0.0000 C   0  0
   28.2510  -32.9921    0.0000 C   0  0  2  0  0  0
   28.6245  -30.7435    0.0000 O   0  0
   24.4453  -34.9227    0.0000 O   0  0
   32.8037  -31.2126    0.0000 N   0  0
   34.0194  -30.8232    0.0000 C   0  0
   32.0410  -30.1875    0.0000 C   0  0
   34.0194  -29.5361    0.0000 C   0  0
   35.1316  -31.4508    0.0000 C   0  0
   32.8037  -29.1389    0.0000 N   0  0
   35.1316  -28.8926    0.0000 C   0  0
   36.2440  -30.8232    0.0000 C   0  0
   36.2440  -29.5361    0.0000 C   0  0
   37.3564  -31.4508    0.0000 C   0  0
   37.3564  -28.8926    0.0000 C   0  0
   31.2200  -18.8300    0.0000 Co  0  1
   37.6906  -18.9350    0.0000 C   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  5 13  1  6
  6 14  2  0
  8 15  1  6
  8 16  1  1
  9 17  1  0
 10 18  2  0
 11 19  1  6
 12 20  1  0
 14 21  1  0
 15 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 20 29  2  0
 21 30  2  0
 21 31  1  0
 22 32  1  0
 25 33  1  0
 25 34  2  0
 27 35  1  0
 30 36  1  0
 30 37  1  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  6
 34 42  1  0
 35 43  1  0
 35 44  2  0
 36 45  1  0
 36 46  1  1
 36 47  1  6
 37 48  2  0
 38 49  1  0
 40 50  1  0
 40 51  1  0
 41 52  1  0
 42 53  2  0
 45 54  1  6
 46 55  1  0
 49 56  1  0
 52 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  2  0
 56 61  1  0
 56 62  1  1
 57 63  1  0
 57 64  2  0
 58 65  1  0
 61 66  1  0
 65 67  1  0
 65 68  2  0
 66 69  1  0
 66 70  2  0
 66 71  1  0
 72 69  1  1
 72 73  1  0
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 77  1  0
 74 78  1  1
 76 79  1  0
 77 80  1  1
 80 81  1  0
 80 82  1  0
 81 83  2  0
 81 84  1  0
 82 85  2  0
 83 86  1  0
 84 87  2  0
 86 88  2  0
 87 89  1  0
 88 90  1  0
  8 10  1  0
 11 14  1  0
 40 42  1  0
 45 48  1  0
 48 53  1  0
 75 77  1  0
 83 85  1  0
 87 88  1  0
M  CHG  4   4  -1  71  -1  91   3  92  -1
M  END
> <Source_Id>
C06453

> <Synonyms>
Methylcobalamin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylcobalamin

> <Canonical_Smiles>
[CH3-].[Co+3].C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP
(=O)([O-])O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
4019

> <Molecular_Formula>
C63H91CoN13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1343.5878092

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
   31.2200  -15.2600    0.0000 C   0  0  2  0  0  0
   32.6200  -15.2600    0.0000 C   0  0  1  0  0  0
   31.9200  -14.0700    0.0000 O   0  0
   30.0300  -15.9600    0.0000 P   0  0
   33.8100  -15.9600    0.0000 C   0  0
   28.7700  -16.6600    0.0000 O   0  0
   29.3300  -14.7700    0.0000 O   0  0
   30.7300  -17.1500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  1
  2  5  1  1
  4  6  2  0
  4  7  1  0
  4  8  1  0
M  END
> <Source_Id>
C06454
DB00828

> <Synonyms>
Phosphonomycin
 Fosfomycin
Fosfomycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphonomycin

> <Canonical_Smiles>
C[C@@H]1O[C@@H]1P(=O)(O)O

> <MMDid>
4020

> <Molecular_Formula>
C3H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.008197

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    4.3489  -12.1023    0.0000 P   0  0
    5.1732  -12.1057    0.0000 C   0  0
    4.3455  -12.9264    0.0000 O   0  0
    3.5249  -12.1023    0.0000 O   0  0
    4.3455  -11.2748    0.0000 O   0  0
    5.8912  -11.6920    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C06455

> <Synonyms>
Hydroxymethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxymethylphosphonate

> <Canonical_Smiles>
OCP(=O)(O)O

> <MMDid>
4021

> <Molecular_Formula>
CH5O4P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.992547

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   21.9211  -15.6374    0.0000 P   0  0
   23.3198  -15.6432    0.0000 C   0  0
   21.9153  -17.0359    0.0000 O   0  0
   20.5226  -15.6374    0.0000 O   0  0
   21.9153  -14.2330    0.0000 O   0  0
   24.0147  -16.8586    0.0000 O   0  0
   24.0247  -14.4338    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  1  2  1  0
  2  7  2  0
M  END
> <Source_Id>
C06456
DB00529

> <Synonyms>
Phosphonoformate
 Foscarmet
 Foscarnet
Foscarnet

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phosphonoformate

> <Canonical_Smiles>
OC(=O)P(=O)(O)O

> <MMDid>
4022

> <Molecular_Formula>
CH3O5P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.971812

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    3.5483   -0.1966    0.0000 P   0  0
    2.8345    0.2172    0.0000 C   0  0
    4.2621    0.2172    0.0000 C   0  0
    3.3345    0.6034    0.0000 O   0  0
    3.5483   -1.0207    0.0000 O   0  0
    2.1207   -0.1966    0.0000 C   0  0
    1.4034    0.2172    0.0000 C   0  0  1  0  0  0
    0.6897   -0.1966    0.0000 C   0  0
    1.4034    1.0414    0.0000 N   0  0
   -0.0241    0.2172    0.0000 N   0  0
    0.6897   -1.0207    0.0000 O   0  0
   -0.7379   -0.1966    0.0000 C   0  0  2  0  0  0
   -1.4517    0.2172    0.0000 C   0  0
   -0.7379   -1.0207    0.0000 C   0  0
   -2.1655   -0.1966    0.0000 N   0  0
   -1.4517    1.0414    0.0000 O   0  0
   -2.8828    0.2172    0.0000 C   0  0  2  0  0  0
   -3.5966   -0.1966    0.0000 C   0  0
   -2.8828    1.0414    0.0000 C   0  0
   -4.3103    0.2172    0.0000 O   0  0
   -3.5966   -1.0207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
C06457

> <Synonyms>
Bialaphos
 2-Amino-4-(methylphosphino)butyrylalanylalanine
 gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L- alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bialaphos

> <Canonical_Smiles>
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(=O)(C)O)C(=O)O

> <MMDid>
4023

> <Molecular_Formula>
C11H22N3O6P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.124624

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -1.0621   -0.2586    0.0000 P   0  0
   -0.2345   -0.2586    0.0000 C   0  0
   -1.8862   -0.2586    0.0000 O   0  0
   -1.0655   -1.0862    0.0000 O   0  0
   -1.0655    0.5655    0.0000 O   0  0
    0.3483    0.3276    0.0000 C   0  0
    1.1448    0.1172    0.0000 N   0  3
    1.7276    0.7034    0.0000 C   0  0
    1.3621   -0.6793    0.0000 C   0  0
    0.7310    0.8310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C06459

> <Synonyms>
N-Trimethyl-2-aminoethylphosphonate
 2-Trimethylaminoethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Trimethyl-2-aminoethylphosphonate

> <Canonical_Smiles>
C[N+](C)(C)CCP(=O)(O)O

> <MMDid>
4024

> <Molecular_Formula>
C5H15NO3P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
168.079505

$$$$

  SciTegic01210910582D

 39 38  0  0  1  0            999 V2000
    0.0310    1.4724    0.0000 C   0  0  1  0  0  0
    0.4000    0.4862    0.0000 S   0  0
    0.7034    1.8586    0.0000 C   0  0  2  0  0  0
   -0.6517    1.8621    0.0000 C   0  0
    1.1828    0.4897    0.0000 C   0  0
    1.3862    1.4724    0.0000 C   0  0
    0.7069    2.6483    0.0000 O   0  0
   -1.3310    1.4759    0.0000 C   0  0
    1.5724   -0.1897    0.0000 C   0  0  2  0  0  0
    2.0690    1.8586    0.0000 C   0  0
   -2.0103    1.8621    0.0000 C   0  0
    1.1862   -0.8759    0.0000 N   0  0
    2.3517   -0.1897    0.0000 C   0  0
    2.7448    1.4690    0.0000 C   0  0
   -2.6931    1.4759    0.0000 C   0  0
    1.5759   -1.5552    0.0000 C   0  0
    2.7586   -0.9034    0.0000 O   0  0
    2.7483    0.4897    0.0000 O   0  0
    3.4241    1.8552    0.0000 C   0  0
   -3.3724    1.8655    0.0000 C   0  0
    1.1897   -2.2310    0.0000 C   0  0
    2.3586   -1.5552    0.0000 O   0  0
    4.1069    1.4690    0.0000 O   0  0
    3.4276    2.6655    0.0000 O   0  0
   -4.1517    1.8586    0.0000 C   0  0
    0.4069   -2.2310    0.0000 C   0  0
   -4.8207    0.5483    0.0000 C   0  0
    0.0138   -2.9138    0.0000 C   0  0  1  0  0  0
   -4.2000   -0.7966    0.0000 C   0  0
   -0.7724   -2.9172    0.0000 C   0  0
    0.4103   -3.5897    0.0000 N   0  0
   -3.4172   -0.7931    0.0000 C   0  0
   -1.1655   -2.2345    0.0000 O   0  0
   -1.1621   -3.5931    0.0000 O   0  0
   -2.7414   -0.3931    0.0000 C   0  0
   -2.0552   -0.7862    0.0000 C   0  0
   -1.3862   -0.3862    0.0000 C   0  0
   -0.6931   -0.7793    0.0000 C   0  0
   -0.1345   -0.2655    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  1
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 19 23  1  0
 19 24  2  0
 20 25  2  0
 21 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  2  0
 30 33  1  0
 30 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source_Id>
C06462
HMDB06465
LMFA03020009

> <Synonyms>
Leukotriene F4
 LTF4
Leukotriene F4
LMFA03020009

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene F4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
4025

> <Molecular_Formula>
C28H44N2O8S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.281839

$$$$

  SciTegic01210910582D

  8  8  0  0  1  0            999 V2000
    0.2379   -0.3138    0.0000 C   0  0  1  0  0  0
   -0.5931   -0.3138    0.0000 C   0  0  1  0  0  0
    0.4828    0.4586    0.0000 C   0  0  3  0  0  0
    0.7241   -0.9793    0.0000 O   0  0
   -0.8552    0.4690    0.0000 C   0  0
   -1.0690   -0.9828    0.0000 O   0  0
   -0.1931    0.9552    0.0000 O   0  0
    1.2690    0.7103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  4
  5  7  1  0
M  END
> <Source_Id>
C06463

> <Synonyms>
D-Threose
 D-threo-Tetrose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Threose

> <Canonical_Smiles>
O[C@@H]1COC(O)[C@H]1O

> <MMDid>
4026

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5586    0.5138    0.0000 C   0  0  2  0  0  0
   -0.5586   -0.2966    0.0000 C   0  0  2  0  0  0
    0.1759    0.9172    0.0000 O   0  0
   -1.2897    0.9172    0.0000 C   0  0
    0.1759   -0.6931    0.0000 C   0  0  2  0  0  0
   -1.2897   -0.6931    0.0000 O   0  0
    0.9103    0.5138    0.0000 C   0  0  3  0  0  0
   -1.9310    0.3966    0.0000 O   0  0
    0.9103   -0.2966    0.0000 C   0  0  1  0  0  0
    0.1724   -1.5035    0.0000 O   0  0
    1.6414    0.9172    0.0000 O   0  0
    1.6414   -0.6931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  4
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C06464

> <Synonyms>
D-Altrose
 D-altro-Hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Altrose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
4027

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5586    0.5138    0.0000 C   0  0  2  0  0  0
   -0.5586   -0.2966    0.0000 C   0  0  1  0  0  0
    0.1759    0.9172    0.0000 O   0  0
   -1.2897    0.9172    0.0000 C   0  0
    0.1759   -0.6931    0.0000 C   0  0  2  0  0  0
   -1.2897   -0.6931    0.0000 O   0  0
    0.9103    0.5138    0.0000 C   0  0  3  0  0  0
   -1.9310    0.3966    0.0000 O   0  0
    0.9103   -0.2966    0.0000 C   0  0  2  0  0  0
    0.1724   -1.5035    0.0000 O   0  0
    1.6414    0.9172    0.0000 O   0  0
    1.6414   -0.6931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C06465

> <Synonyms>
D-Gulose
 D-gulo-Hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Gulose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
4028

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5586    0.5138    0.0000 C   0  0  2  0  0  0
   -0.5586   -0.2966    0.0000 C   0  0  1  0  0  0
    0.1759    0.9172    0.0000 O   0  0
   -1.2897    0.9172    0.0000 C   0  0
    0.1759   -0.6931    0.0000 C   0  0  2  0  0  0
   -1.2897   -0.6931    0.0000 O   0  0
    0.9103    0.5138    0.0000 C   0  0  3  0  0  0
   -1.9310    0.3966    0.0000 O   0  0
    0.9103   -0.2966    0.0000 C   0  0  1  0  0  0
    0.1724   -1.5035    0.0000 O   0  0
    1.6414    0.9172    0.0000 O   0  0
    1.6414   -0.6931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  4
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C06466

> <Synonyms>
D-Idose
 D-ido-Hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Idose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
4029

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5586    0.5138    0.0000 C   0  0  2  0  0  0
   -0.5586   -0.2966    0.0000 C   0  0  1  0  0  0
    0.1759    0.9172    0.0000 O   0  0
   -1.2897    0.9172    0.0000 C   0  0
    0.1759   -0.6931    0.0000 C   0  0  1  0  0  0
   -1.2897   -0.6931    0.0000 O   0  0
    0.9103    0.5138    0.0000 C   0  0  3  0  0  0
   -1.9310    0.3966    0.0000 O   0  0
    0.9103   -0.2966    0.0000 C   0  0  1  0  0  0
    0.1724   -1.5035    0.0000 O   0  0
    1.6414    0.9172    0.0000 O   0  0
    1.6414   -0.6931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C06467

> <Synonyms>
D-Talose
 D-talo-Hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Talose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O

> <MMDid>
4030

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.3034    0.5586    0.0000 C   0  0  3  0  0  0
    0.3034   -0.2517    0.0000 C   0  0  1  0  0  0
   -0.4310    0.9621    0.0000 O   0  0
    1.0379    0.9621    0.0000 C   0  0
    1.0966    0.3345    0.0000 O   0  0
   -0.4310   -0.6483    0.0000 C   0  0  1  0  0  0
    1.0379   -0.6483    0.0000 O   0  0
   -1.1655    0.5586    0.0000 C   0  0
    1.7414    0.5345    0.0000 O   0  0
   -1.1655   -0.2517    0.0000 C   0  0  1  0  0  0
   -0.4345   -1.4586    0.0000 O   0  0
   -1.8931   -0.6483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  6
 10 12  1  6
  8 10  1  0
M  END
> <Source_Id>
C06468

> <Synonyms>
D-Psicose
 D-ribo-2-Hexulose
 D-ribo-2-Ketohexulose
 D-erythro-Hexulose
 D-Pseudofructose
 D-Allulose
 D-Altrulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Psicose

> <Canonical_Smiles>
OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O

> <MMDid>
4031

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   -0.4138   -0.2103    0.0000 C   0  0  2  0  0  0
    0.3069    0.2000    0.0000 O   0  0
   -0.4138   -1.0414    0.0000 C   0  0  1  0  0  0
   -1.1310    0.2034    0.0000 C   0  0  1  0  0  0
    1.0241   -0.2103    0.0000 C   0  0  3  0  0  0
    0.3069   -1.4552    0.0000 C   0  0  2  0  0  0
   -1.1310   -1.4586    0.0000 N   0  0
   -1.1310    1.0310    0.0000 C   0  0  1  0  0  0
   -1.8517   -0.2103    0.0000 O   0  0
    1.0241   -1.0414    0.0000 C   0  0
    1.6069    0.3793    0.0000 C   0  0
    1.8207   -0.4241    0.0000 O   0  0
    0.3069   -2.2862    0.0000 O   0  0
   -1.8517    1.4483    0.0000 C   0  0
   -0.4138    1.4483    0.0000 O   0  0
    2.4103    0.1690    0.0000 O   0  0
    1.3828    1.1793    0.0000 O   0  0
   -1.8483    2.2759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  4
  5 12  1  0
  6 13  1  6
  8 14  1  0
  8 15  1  1
 11 16  1  0
 11 17  2  0
 14 18  1  0
  6 10  1  0
M  END
> <Source_Id>
C06469

> <Synonyms>
Neuraminic acid
 5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neuraminic acid

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
4032

> <Molecular_Formula>
C9H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.095419

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
    0.4172    0.0000    0.0000 C   0  0  1  0  0  0
   -0.2724    0.4034    0.0000 C   0  0  1  0  0  0
    1.1138    0.4034    0.0000 C   0  0  2  0  0  0
    0.4207   -0.7966    0.0000 O   0  0
   -0.2724    1.2034    0.0000 C   0  0  2  0  0  0
   -0.9586    0.0000    0.0000 O   0  0
    1.1138    1.2034    0.0000 C   0  0  3  0  0  0
    1.7241   -0.2000    0.0000 N   0  0
   -0.0138   -1.5000    0.0000 C   0  0  1  0  0  0
    0.4172    1.6069    0.0000 O   0  0
   -0.9586    1.6069    0.0000 C   0  0
    1.8069    1.6069    0.0000 O   0  0
   -0.8379   -1.4724    0.0000 C   0  0
    0.3759   -2.2241    0.0000 C   0  0
   -1.5724    1.0828    0.0000 O   0  0
   -1.2276   -0.7483    0.0000 O   0  0
   -1.2724   -2.1759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  4
  9 13  1  0
  9 14  1  6
 11 15  1  0
 13 16  1  0
 13 17  2  0
  7 10  1  0
M  END
> <Source_Id>
C06470

> <Synonyms>
Muramic acid
 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose
 3-O-alpha-Carboxyethyl-D-glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Muramic acid

> <Canonical_Smiles>
C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(=O)O

> <MMDid>
4033

> <Molecular_Formula>
C9H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.100504

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0  1  0  0  0
   -0.7138    0.4138    0.0000 C   0  0  2  0  0  0
    0.0000   -0.8241    0.0000 C   0  0
   -1.4276   -0.8241    0.0000 O   0  0
    0.0000    0.8241    0.0000 O   0  0
   -1.4276    0.8241    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0  2  0  0  0
    0.7138    0.4138    0.0000 C   0  0  3  0  0  0
    1.4276   -0.8241    0.0000 O   0  0
    1.4276    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  7  9  1  6
  8 10  1  4
  7  8  1  0
M  END
> <Source_Id>
C06471

> <Synonyms>
Abequose
 3,6-Deoxy-D-galactose
 3,6-Deoxy-D-xylo-hexose
 3-Deoxy-D-fucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abequose

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](O)C[C@H]1O

> <MMDid>
4034

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   -0.4448    0.3828    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.4483    0.0000 C   0  0  2  0  0  0
    0.2759    0.7966    0.0000 O   0  0
   -1.1586    0.7966    0.0000 C   0  0
    0.2759   -0.8621    0.0000 C   0  0  1  0  0  0
   -1.1586   -0.8621    0.0000 O   0  0
    0.9931    0.3828    0.0000 C   0  0  3  0  0  0
   -1.8724    0.3862    0.0000 O   0  0
   -1.1552    1.6241    0.0000 O   0  0
    0.9931   -0.4483    0.0000 C   0  0  2  0  0  0
    0.2793   -1.6862    0.0000 O   0  0
    1.7069    0.7966    0.0000 O   0  0
    1.7069   -0.8621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  4
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C06472

> <Synonyms>
L-Iduronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Iduronic acid

> <Canonical_Smiles>
OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
4035

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   34.2008  -21.5827    0.0000 C   0  0  1  0  0  0
   33.7620  -22.9164    0.0000 C   0  0  2  0  0  0
   35.5286  -21.1557    0.0000 C   0  0  2  0  0  0
   33.0659  -20.7579    0.0000 O   0  0
   32.3639  -22.9164    0.0000 C   0  0  1  0  0  0
   34.5868  -24.0454    0.0000 O   0  0
   35.8211  -19.7868    0.0000 C   0  0
   36.5699  -22.0916    0.0000 O   0  0
   31.9310  -21.5827    0.0000 C   0  0
   31.5449  -24.0454    0.0000 O   0  0
   37.1548  -19.3539    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  7 11  2  0
  5  9  1  0
M  END
> <Source_Id>
C06474

> <Synonyms>
3,6-Anhydrogalactose
 3,6-Anhydro-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Anhydrogalactose

> <Canonical_Smiles>
O[C@@H](C=O)[C@H]1OC[C@@H](O)[C@@H]1O

> <MMDid>
4036

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -2.1586    0.4172    0.0000 C   0  0  2  0  0  0
   -2.1621   -0.4172    0.0000 C   0  0  2  0  0  0
   -2.9517    0.6724    0.0000 C   0  0  2  0  0  0
   -1.4414    0.8345    0.0000 C   0  0
   -2.9414   -0.6724    0.0000 C   0  0  1  0  0  0
   -1.4414   -0.8276    0.0000 C   0  0
   -3.4379   -0.0034    0.0000 C   0  0
   -3.2103    1.4586    0.0000 O   0  0
   -0.7241    0.4172    0.0000 C   0  0
   -3.1897   -1.4621    0.0000 O   0  0
   -0.7241   -0.4172    0.0000 C   0  0
   -0.0034    0.8345    0.0000 C   0  0
   -0.0034   -0.8276    0.0000 C   0  0  2  0  0  0
    0.7103    0.4172    0.0000 C   0  0
    0.7138   -0.4172    0.0000 C   0  0
   -0.0034   -1.6586    0.0000 O   0  0
    1.4310    0.8345    0.0000 C   0  0
    1.4310   -0.8276    0.0000 C   0  0
    2.1517    0.4172    0.0000 C   0  0
    2.1517   -0.4172    0.0000 C   0  0
    2.8690    0.8345    0.0000 C   0  0
    2.8690   -0.8276    0.0000 C   0  0
    3.5862    0.4138    0.0000 O   0  0
    2.8828    1.6414    0.0000 O   0  0
    3.5897   -0.4172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C06475
HMDB02685
LMFA03010137

> <Synonyms>
Prostaglandin F1alpha
 (13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid
Prostaglandin F1a
LMFA03010137

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin F1alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
4037

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   -2.2034    0.3828    0.0000 C   0  0  2  0  0  0
   -2.2069   -0.4345    0.0000 C   0  0  2  0  0  0
   -2.9793    0.6345    0.0000 C   0  0  2  0  0  0
   -1.3690    1.1207    0.0000 C   0  0
   -2.9724   -0.6828    0.0000 C   0  0  1  0  0  0
   -1.4966   -0.8345    0.0000 C   0  0
   -3.4552   -0.0276    0.0000 C   0  0
   -3.2483    1.4345    0.0000 O   0  0
   -0.6655    0.7103    0.0000 C   0  0
   -3.2310   -1.4862    0.0000 O   0  0
   -0.7931   -0.4345    0.0000 C   0  0
    0.1379    0.7103    0.0000 C   0  0
   -0.0897   -0.8345    0.0000 C   0  0  2  0  0  0
    0.8379    1.1207    0.0000 C   0  0
    0.6138   -0.4345    0.0000 C   0  0
   -0.0897   -1.6483    0.0000 O   0  0
    1.5345    0.7172    0.0000 C   0  0
    1.3207   -0.8345    0.0000 C   0  0
    2.2379    1.1241    0.0000 C   0  0
    2.1448   -0.8345    0.0000 C   0  0
    2.9379    0.7276    0.0000 C   0  0
    2.8517   -0.4172    0.0000 C   0  0
    3.6586    1.1448    0.0000 O   0  0
    2.9483   -0.0966    0.0000 O   0  0
    3.5690   -0.8241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
M  END
> <Source_Id>
C06476
HMDB02122
LMFA03010138

> <Synonyms>
Prostaglandin F3alpha
Prostaglandin F3a
LMFA03010138

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin F3alpha

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
4038

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   -0.4448    0.3828    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.4483    0.0000 C   0  0  2  0  0  0
    0.2759    0.8000    0.0000 O   0  0
   -1.1586    0.7931    0.0000 C   0  0
    0.2759   -0.8586    0.0000 C   0  0  1  0  0  0
   -1.1586   -0.8621    0.0000 O   0  0
    0.9931    0.3828    0.0000 C   0  0  3  0  0  0
   -1.8724    0.3828    0.0000 O   0  0
   -1.1586    1.6207    0.0000 O   0  0
    0.9931   -0.4483    0.0000 C   0  0  1  0  0  0
    0.2793   -1.6828    0.0000 O   0  0
    1.7103    0.8000    0.0000 O   0  0
    1.7069   -0.8586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  4
 10 13  1  1
  7 10  1  0
M  END
> <Source_Id>
C06477

> <Synonyms>
L-Guluronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Guluronic acid

> <Canonical_Smiles>
OC1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
4039

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   34.2008  -21.5827    0.0000 C   0  0  1  0  0  0
   33.7620  -22.9164    0.0000 C   0  0  1  0  0  0
   35.5286  -21.1557    0.0000 C   0  0  2  0  0  0
   33.0659  -20.7579    0.0000 O   0  0
   32.3639  -22.9164    0.0000 C   0  0  1  0  0  0
   34.5868  -24.0454    0.0000 O   0  0
   35.8211  -19.7868    0.0000 C   0  0
   36.5699  -22.0916    0.0000 O   0  0
   31.9310  -21.5827    0.0000 C   0  0
   31.5449  -24.0454    0.0000 O   0  0
   37.1548  -19.3539    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  6
  7 11  2  0
  5  9  1  0
M  END
> <Source_Id>
C06478

> <Synonyms>
3,6-Anhydroglucose
 3,6-Anhydro-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Anhydroglucose

> <Canonical_Smiles>
O[C@@H](C=O)[C@H]1OC[C@@H](O)[C@H]1O

> <MMDid>
4040

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.0000   -0.4138    0.0000 C   0  0  1  0  0  0
    0.0000    0.4172    0.0000 C   0  0  1  0  0  0
   -0.7207   -0.8310    0.0000 C   0  0
    0.7138   -0.8241    0.0000 O   0  0
    0.7172    0.8276    0.0000 C   0  0
   -0.7138    0.8276    0.0000 O   0  0
   -0.7207   -1.6586    0.0000 C   0  0
   -1.4345   -0.4172    0.0000 O   0  0
    0.7172    1.6586    0.0000 C   0  0
    1.4379    0.4172    0.0000 O   0  0
   -1.4379   -2.0724    0.0000 O   0  0
    1.4379    2.0724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C06485

> <Synonyms>
1,5-Anhydro-D-fructose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,5-Anhydro-D-fructose

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)C(=O)C=O

> <MMDid>
4041

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910582D

 54 60  0  0  1  0            999 V2000
   -0.6621    0.2966    0.0000 N   0  0
   -0.8310   -0.4207    0.0000 C   0  0  1  0  0  0
    0.0034    0.6034    0.0000 C   0  0
   -1.2345    0.7621    0.0000 C   0  0
   -0.3793   -1.0035    0.0000 C   0  0  1  0  0  0
   -1.5517   -0.5828    0.0000 C   0  0
    0.6655    0.2793    0.0000 N   0  0
    0.0138    1.3414    0.0000 O   0  0
   -1.9241    0.5000    0.0000 C   0  0
    0.3586   -1.0103    0.0000 C   0  0  2  0  0  0
   -0.7034   -1.6655    0.0000 O   0  0
   -1.7759   -1.2828    0.0000 C   0  0
    0.8241   -0.4414    0.0000 C   0  0  1  0  0  0
    1.2483    0.7310    0.0000 C   0  0
   -2.4897    0.9690    0.0000 C   0  0
   -2.0379   -0.2276    0.0000 C   0  0
    0.6724   -1.6793    0.0000 O   0  0
   -2.4966   -1.4379    0.0000 C   0  0
   -1.2828   -1.8241    0.0000 C   0  0
    1.5414   -0.6138    0.0000 C   0  0
    1.9310    0.4586    0.0000 C   0  0
   -3.1793    0.7034    0.0000 C   0  0
   -2.7276   -0.4862    0.0000 C   0  0
   -2.7241   -2.1414    0.0000 C   0  0
   -1.5069   -2.5276    0.0000 C   0  0
    1.7517   -1.3207    0.0000 C   0  0
    2.5069    0.9138    0.0000 C   0  0
    2.0310   -0.2690    0.0000 C   0  0
   -3.7517    1.1724    0.0000 C   0  0
   -3.3000   -0.0241    0.0000 C   0  0
   -2.2276   -2.6828    0.0000 C   0  0
    1.2483   -1.8517    0.0000 C   0  0
    2.4690   -1.4897    0.0000 C   0  0
    3.1897    0.6414    0.0000 C   0  0
    2.7172   -0.5414    0.0000 C   0  0
   -4.4414    0.9103    0.0000 N   0  0
   -3.6310    1.9000    0.0000 O   0  0
    1.4586   -2.5586    0.0000 C   0  0
    2.6828   -2.1966    0.0000 C   0  0
    3.7724    1.0966    0.0000 C   0  0
    3.2931   -0.0897    0.0000 C   0  0
   -5.0103    1.3759    0.0000 C   0  0
    2.1759   -2.7310    0.0000 C   0  0
    4.4552    0.8207    0.0000 N   0  0
    3.6690    1.8276    0.0000 O   0  0
   -4.9690    2.1103    0.0000 N   0  0
   -5.7207    1.1862    0.0000 S   0  0
    5.0379    1.2759    0.0000 C   0  0
   -5.6552    2.3759    0.0000 C   0  0
   -6.1207    1.8069    0.0000 C   0  0
    5.0103    2.0069    0.0000 N   0  0
    5.7483    1.0724    0.0000 S   0  0
    5.7035    2.2621    0.0000 C   0  0
    6.1552    1.6862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  2  0
  9 16  1  0
 10 17  1  6
 12 18  2  0
 12 19  1  0
 13 20  1  6
 14 21  1  0
 15 22  1  0
 16 23  2  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 22 30  2  0
 24 31  2  0
 26 32  2  0
 26 33  1  0
 27 34  2  0
 28 35  1  0
 29 36  1  0
 29 37  2  0
 32 38  1  0
 33 39  2  0
 34 40  1  0
 34 41  1  0
 36 42  1  0
 38 43  2  0
 40 44  1  0
 40 45  2  0
 42 46  1  0
 42 47  2  0
 44 48  1  0
 46 49  2  0
 47 50  2  0
 48 51  1  0
 48 52  2  0
 51 53  2  0
 52 54  2  0
 10 13  1  0
 23 30  1  0
 25 31  1  0
 35 41  2  0
 39 43  1  0
 49 50  1  0
 53 54  1  0
M  END
> <Source_Id>
C06488

> <Synonyms>
XV638
 [4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[Tetrahydro-5,6-dihydroxy-2- oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)- diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
XV638

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)NC4=S=CC=N4)C(=O)N(Cc5cccc(c5)C(=O)NC6=S=CC=N6)[C@@H]1Cc7ccccc7

> <MMDid>
4042

> <Molecular_Formula>
C41H38N6O5S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.234511

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    2.7103    0.7483    0.0000 C   0  0
    3.4276    1.1586    0.0000 C   0  0
    2.7103   -0.0828    0.0000 C   0  0
    1.9966    1.1586    0.0000 C   0  0
    4.1862    0.8276    0.0000 N   0  0
    3.5138    1.9862    0.0000 O   0  0
    1.9966   -0.5000    0.0000 C   0  0
    1.2759    0.7483    0.0000 C   0  0
    4.7414    1.4448    0.0000 C   0  0
    4.3241    2.1621    0.0000 C   0  0
    1.2828   -0.0828    0.0000 C   0  0
    1.9931   -1.3276    0.0000 Cl  0  0
    0.5621   -0.5000    0.0000 O   0  0
   -0.1552   -0.0828    0.0000 C   0  0
   -0.8759   -0.5000    0.0000 C   0  0
   -1.5931   -0.0828    0.0000 C   0  0
   -2.3103   -0.5000    0.0000 C   0  0
   -3.0276   -0.0828    0.0000 C   0  0
   -3.7448   -0.5000    0.0000 C   0  0
   -3.8310   -1.3207    0.0000 C   0  0
   -4.5034   -0.1552    0.0000 O   0  0
   -4.6414   -1.4931    0.0000 C   0  0
   -5.0586   -0.7724    0.0000 N   0  0
   -4.9828   -2.2483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
  8 11  2  0
  9 10  1  0
 22 23  2  0
M  END
> <Source_Id>
C06489

> <Synonyms>
Compound VII
 5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3- methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Compound VII

> <Canonical_Smiles>
Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1

> <MMDid>
4043

> <Molecular_Formula>
C18H21ClN2O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.12407071

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    2.7966    0.6897    0.0000 C   0  0
    3.5138    1.1000    0.0000 C   0  0
    2.7966   -0.1414    0.0000 C   0  0
    2.0828    1.1000    0.0000 C   0  0
    4.2724    0.7690    0.0000 N   0  0
    3.6000    1.9276    0.0000 O   0  0
    2.0828   -0.5552    0.0000 C   0  0
    1.3621    0.6897    0.0000 C   0  0
    4.8276    1.3862    0.0000 C   0  0
    4.4103    2.1034    0.0000 C   0  0
    1.3690   -0.1414    0.0000 C   0  0
    0.6483   -0.5586    0.0000 O   0  0
   -0.0690   -0.1414    0.0000 C   0  0
   -0.7862   -0.5586    0.0000 C   0  0
   -1.5069   -0.1414    0.0000 C   0  0
   -2.2241   -0.5586    0.0000 C   0  0
   -2.9379   -0.1414    0.0000 C   0  0
   -3.6586   -0.5586    0.0000 C   0  0
   -3.7448   -1.3793    0.0000 C   0  0
   -4.4138   -0.2138    0.0000 O   0  0
   -4.5552   -1.5483    0.0000 C   0  0
   -4.9724   -0.8310    0.0000 N   0  0
   -4.8931   -2.3069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
  8 11  2  0
  9 10  1  0
 21 22  2  0
M  END
> <Source_Id>
C06490

> <Synonyms>
WIN VI
 WIN 52035
 5-(5-(4-(4,5-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
WIN VI

> <Canonical_Smiles>
Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1

> <MMDid>
4044

> <Molecular_Formula>
C18H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.163043

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    3.2310    1.3793    0.0000 C   0  0
    3.9483    1.7931    0.0000 C   0  0
    3.2310    0.5517    0.0000 C   0  0
    2.5172    1.7931    0.0000 C   0  0
    4.7069    1.4586    0.0000 N   0  0
    4.0345    2.6207    0.0000 O   0  0
    2.5172    0.1345    0.0000 C   0  0
    1.7966    1.3793    0.0000 C   0  0
    5.2621    2.0759    0.0000 C   0  0
    4.8448    2.7966    0.0000 C   0  0
    1.8035    0.5483    0.0000 C   0  0
    2.5172   -0.6931    0.0000 Cl  0  0
    1.0828    1.7897    0.0000 Cl  0  0
    1.0828    0.1310    0.0000 O   0  0
    0.3655    0.5483    0.0000 C   0  0
   -0.3552    0.1310    0.0000 C   0  0
   -1.0724    0.5483    0.0000 C   0  0
   -1.7897    0.1310    0.0000 C   0  0
   -2.5069    0.5483    0.0000 C   0  0
   -3.2241    0.1310    0.0000 C   0  0
   -3.3103   -0.6862    0.0000 C   0  0
   -3.9828    0.4759    0.0000 O   0  0
   -4.1207   -0.8586    0.0000 C   0  0
   -4.5379   -0.1414    0.0000 N   0  0
   -4.4621   -1.6172    0.0000 C   0  0
   -3.9759   -2.2862    0.0000 O   0  0
   -3.1552   -2.2000    0.0000 C   0  0
   -2.6724   -2.8690    0.0000 O   0  0
   -1.8517   -2.7862    0.0000 C   0  0
   -1.3690   -3.4552    0.0000 C   0  0
   -0.5483   -3.3690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8 11  2  0
  9 10  1  0
 23 24  2  0
M  END
> <Source_Id>
C06491

> <Synonyms>
Compound WIN VIII
 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3- (hydroxyethyloxymethyleneoxymethyl)isoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Compound WIN VIII

> <Canonical_Smiles>
OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1

> <MMDid>
4045

> <Molecular_Formula>
C21H26Cl2N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.11679342

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    3.1207    0.7207    0.0000 C   0  0
    3.8379    1.1310    0.0000 C   0  0
    3.1207   -0.1103    0.0000 C   0  0
    2.4069    1.1310    0.0000 C   0  0
    3.9241    1.9586    0.0000 O   0  0
    4.5966    0.8000    0.0000 N   0  0
    2.4069   -0.5241    0.0000 C   0  0
    1.6862    0.7207    0.0000 C   0  0
    4.7345    2.1345    0.0000 C   0  0
    5.1517    1.4172    0.0000 C   0  0
    1.6897   -0.1103    0.0000 C   0  0
    2.4069   -1.3517    0.0000 Cl  0  0
    5.9724    1.3310    0.0000 C   0  0
    0.9793   -0.5241    0.0000 O   0  0
    0.2621   -0.1138    0.0000 C   0  0
   -0.4517   -0.5276    0.0000 C   0  0
   -1.1655   -0.1138    0.0000 C   0  0
   -1.8862   -0.5310    0.0000 C   0  0
   -2.6034   -0.1138    0.0000 C   0  0
   -3.3241   -0.5310    0.0000 C   0  0
   -4.0379   -0.1138    0.0000 C   0  0
   -4.7552   -0.5310    0.0000 C   0  0
   -5.5138   -0.1862    0.0000 O   0  0
   -4.8414   -1.3517    0.0000 C   0  0
   -6.0690   -0.8034    0.0000 N   0  0
   -5.6517   -1.5241    0.0000 C   0  0
   -5.9931   -2.2828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
  8 11  2  0
  9 10  1  0
 25 26  2  0
M  END
> <Source_Id>
C06492

> <Synonyms>
Compound II(R/S)
 5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3- methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Compound II(R/S)

> <Canonical_Smiles>
CC1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2

> <MMDid>
4046

> <Molecular_Formula>
C21H27ClN2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.17102071

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    2.6862    0.7000    0.0000 C   0  0
    3.4069    1.1138    0.0000 C   0  0
    2.6862   -0.1276    0.0000 C   0  0
    1.9724    1.1138    0.0000 C   0  0
    4.1621    0.7793    0.0000 N   0  0
    3.4897    1.9414    0.0000 O   0  0
    1.9724   -0.5448    0.0000 C   0  0
    1.2552    0.7000    0.0000 C   0  0
    4.7207    1.3966    0.0000 C   0  0
    4.3035    2.1172    0.0000 C   0  0
    1.2586   -0.1310    0.0000 C   0  0
    1.9724   -1.3690    0.0000 Cl  0  0
    0.5379    1.1103    0.0000 Cl  0  0
    0.5414   -0.5448    0.0000 O   0  0
   -0.1793   -0.1310    0.0000 C   0  0
   -0.8966   -0.5448    0.0000 C   0  0
   -1.6172   -0.1310    0.0000 C   0  0
   -2.3345   -0.5448    0.0000 C   0  0
   -3.0483   -0.1310    0.0000 C   0  0
   -3.7690   -0.5448    0.0000 C   0  0
   -4.5241   -0.2034    0.0000 O   0  0
   -3.8517   -1.3655    0.0000 C   0  0
   -5.0793   -0.8207    0.0000 N   0  0
   -4.6655   -1.5379    0.0000 C   0  0
   -5.0034   -2.2966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
  8 11  2  0
  9 10  1  0
 23 24  2  0
M  END
> <Source_Id>
C06493

> <Synonyms>
WIN54954
 5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3- methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
WIN54954

> <Canonical_Smiles>
Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1

> <MMDid>
4047

> <Molecular_Formula>
C18H20Cl2N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.08509842

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    3.2793    1.0483    0.0000 C   0  0
    2.5621    0.6345    0.0000 C   0  0
    3.3655    1.8759    0.0000 O   0  0
    4.0379    0.7138    0.0000 N   0  0
    2.5621   -0.1931    0.0000 C   0  0
    1.8483    1.0483    0.0000 C   0  0
    4.1759    2.0517    0.0000 C   0  0
    4.5931    1.3310    0.0000 C   0  0
    1.8483   -0.6103    0.0000 C   0  0
    1.1276    0.6345    0.0000 C   0  0
    5.4138    1.2448    0.0000 C   0  0
    1.1345   -0.1966    0.0000 C   0  0
    0.4138   -0.6103    0.0000 O   0  0
   -0.3034   -0.1966    0.0000 C   0  0
   -1.0241   -0.6103    0.0000 C   0  0
   -1.7414   -0.1966    0.0000 C   0  0
   -2.4621   -0.6103    0.0000 C   0  0
   -3.1759   -0.1966    0.0000 C   0  0
   -3.8931   -0.6103    0.0000 C   0  0
   -4.6517   -0.2690    0.0000 O   0  0
   -3.9793   -1.4310    0.0000 C   0  0
   -5.2069   -0.8862    0.0000 N   0  0
   -4.7897   -1.6035    0.0000 C   0  0
   -5.1310   -2.3621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  7  8  1  0
 10 12  2  0
 22 23  2  0
M  END
> <Source_Id>
C06494

> <Synonyms>
Compound V(S)
 5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3- methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Compound V(S)

> <Canonical_Smiles>
CC1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2

> <MMDid>
4048

> <Molecular_Formula>
C19H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.178693

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    2.9517    0.6448    0.0000 C   0  0
    3.6621    1.0517    0.0000 C   0  0
    2.9517   -0.1793    0.0000 C   0  0
    2.2414    1.0517    0.0000 C   0  0
    4.4138    0.7241    0.0000 N   0  0
    3.7483    1.8724    0.0000 O   0  0
    2.2414   -0.5931    0.0000 C   0  0
    1.5310    0.6448    0.0000 C   0  0
    4.9655    1.3345    0.0000 C   0  0
    4.5517    2.0483    0.0000 C   0  0
    1.5345   -0.1793    0.0000 C   0  0
    5.7793    1.2483    0.0000 C   0  0
    0.8276   -0.5897    0.0000 O   0  0
    6.1138    0.5034    0.0000 C   0  0
    0.1172   -0.1828    0.0000 C   0  0
   -0.5897   -0.5931    0.0000 C   0  0
   -1.3000   -0.1862    0.0000 C   0  0
   -2.0138   -0.6000    0.0000 C   0  0
   -2.7241   -0.1862    0.0000 C   0  0
   -3.4379   -0.6000    0.0000 C   0  0
   -4.1483   -0.1862    0.0000 C   0  0
   -4.8586   -0.6000    0.0000 C   0  0
   -4.9448   -1.4103    0.0000 C   0  0
   -5.6103   -0.2586    0.0000 O   0  0
   -5.7483   -1.5828    0.0000 C   0  0
   -6.1621   -0.8690    0.0000 N   0  0
   -6.0862   -2.3345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
  8 11  2  0
  9 10  1  0
 25 26  2  0
M  END
> <Source_Id>
C06495

> <Synonyms>
Compound III(S)
 5-(7-(5-Hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Compound III(S)

> <Canonical_Smiles>
CCC1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2

> <MMDid>
4049

> <Molecular_Formula>
C22H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.225643

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   36.4305  -14.3930    0.0000 C   0  0
   37.6424  -13.6997    0.0000 C   0  0
   36.4305  -15.7973    0.0000 C   0  0
   35.2243  -13.6997    0.0000 C   0  0
   38.9764  -14.1147    0.0000 N   0  0
   37.6287  -12.2961    0.0000 O   0  0
   35.2243  -16.5025    0.0000 C   0  0
   34.0064  -14.3930    0.0000 C   0  0
   39.7923  -12.9734    0.0000 C   0  0
   38.9563  -11.8478    0.0000 C   0  0
   34.0180  -15.7973    0.0000 C   0  0
   32.8118  -16.4966    0.0000 O   0  0
   31.6000  -15.8032    0.0000 C   0  0
   30.3938  -16.5025    0.0000 C   0  0
   29.1876  -15.8089    0.0000 C   0  0
   27.9698  -16.5141    0.0000 C   0  0
   26.7577  -15.8089    0.0000 C   0  0
   25.5458  -16.5141    0.0000 C   0  0
   24.3338  -15.8089    0.0000 C   0  0
   23.1227  -16.5181    0.0000 C   0  0
   22.7121  -17.8447    0.0000 C   0  0
   21.9781  -15.6979    0.0000 O   0  0
   21.3123  -17.8649    0.0000 C   0  0
   20.8556  -16.5392    0.0000 N   0  0
   20.4976  -19.0107    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 11  2  0
  9 10  1  0
 23 24  2  0
M  END
> <Source_Id>
C06496
D03874

> <Synonyms>
Compound IV
 5-(7-(4-(4,5-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
 Disoxaril
Disoxaril (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Compound IV

> <Canonical_Smiles>
Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1

> <MMDid>
4050

> <Molecular_Formula>
C20H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.194343

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    3.2138    0.6690    0.0000 C   0  0
    3.9310    1.0793    0.0000 C   0  0
    3.2138   -0.1621    0.0000 C   0  0
    2.4966    1.0793    0.0000 C   0  0
    4.6862    0.7483    0.0000 N   0  0
    4.0172    1.9069    0.0000 O   0  0
    2.4966   -0.5793    0.0000 C   0  0
    1.7793    0.6690    0.0000 C   0  0
    5.2448    1.3655    0.0000 C   0  0
    4.8276    2.0828    0.0000 C   0  0
    1.7828   -0.1621    0.0000 C   0  0
    6.0655    1.2793    0.0000 C   0  0
    1.0690   -0.5759    0.0000 O   0  0
    0.3552   -0.1655    0.0000 C   0  0
   -0.3586   -0.5793    0.0000 C   0  0
   -1.0724   -0.1690    0.0000 C   0  0
   -1.7931   -0.5828    0.0000 C   0  0
   -2.5103   -0.1690    0.0000 C   0  0
   -3.2310   -0.5828    0.0000 C   0  0
   -3.9448   -0.1690    0.0000 C   0  0
   -4.6621   -0.5828    0.0000 C   0  0
   -4.7483   -1.4034    0.0000 C   0  0
   -5.4207   -0.2414    0.0000 O   0  0
   -5.5586   -1.5759    0.0000 C   0  0
   -5.9759   -0.8586    0.0000 N   0  0
   -5.9000   -2.3345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 11  2  0
  9 10  1  0
 24 25  2  0
M  END
> <Source_Id>
C06497
C06498

> <Synonyms>
WIN I(S)
 WIN 52084 (S)
 5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
Compound I(R)

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
WIN I(S)

> <Canonical_Smiles>
CC1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2

> <MMDid>
4051

> <Molecular_Formula>
C21H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.209993

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    2.0759    0.6724    0.0000 C   0  0
    2.7931    1.0828    0.0000 C   0  0
    2.0759   -0.1586    0.0000 C   0  0
    1.3586    1.0828    0.0000 C   0  0
    3.5517    0.7517    0.0000 N   0  0
    2.8793    1.9103    0.0000 O   0  0
    1.3586   -0.5724    0.0000 C   0  0
    0.6414    0.6724    0.0000 C   0  0
    4.1069    1.3690    0.0000 C   0  0
    3.6897    2.0862    0.0000 C   0  0
    0.6448   -0.1586    0.0000 C   0  0
    1.3621   -1.4000    0.0000 Cl  0  0
   -0.0724    1.0828    0.0000 Cl  0  0
   -0.0690   -0.5724    0.0000 O   0  0
   -0.7828   -0.1621    0.0000 C   0  0
   -1.5000   -0.5793    0.0000 C   0  0
   -2.2172   -0.1621    0.0000 C   0  0
   -2.9345   -0.5793    0.0000 C   0  0
   -3.6931   -0.2345    0.0000 O   0  0
   -3.0207   -1.3966    0.0000 C   0  0
   -4.2483   -0.8517    0.0000 N   0  0
   -3.8310   -1.5690    0.0000 C   0  0
   -4.1724   -2.3276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
  8 11  2  0
  9 10  1  0
 21 22  2  0
M  END
> <Source_Id>
C06499

> <Synonyms>
WIN56291
 5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3- methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
WIN56291

> <Canonical_Smiles>
Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1

> <MMDid>
4052

> <Molecular_Formula>
C16H16Cl2N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.05379842

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
    2.2897    0.6069    0.0000 N   0  0
    2.9000    0.1690    0.0000 C   0  0
    1.5448    0.3690    0.0000 C   0  0  2  0  0  0
    2.5759    1.4207    0.0000 C   0  0
    3.6241    0.6966    0.0000 C   0  0
    2.9862   -0.6414    0.0000 N   0  0
    0.8828    0.8552    0.0000 O   0  0
    1.2897   -0.3586    0.0000 C   0  0  1  0  0  0
    3.4138    1.4172    0.0000 N   0  0
    4.3552    0.3862    0.0000 C   0  0
    3.7517   -0.9862    0.0000 C   0  0
    0.2379    0.3966    0.0000 C   0  0  1  0  0  0
    0.4862   -0.3586    0.0000 C   0  0  1  0  0  0
    1.8310   -0.9586    0.0000 O   0  0
    4.4517   -0.4759    0.0000 N   0  0
    5.0069    0.8552    0.0000 O   0  0
    3.8310   -1.7793    0.0000 N   0  0
   -0.5138    0.6414    0.0000 C   0  0
    0.0483   -1.0345    0.0000 O   0  0
   -1.1172    0.0931    0.0000 O   0  0
   -1.9759    0.1138    0.0000 P   0  0
   -2.7172   -0.1069    0.0000 O   0  0
   -1.5586   -0.5966    0.0000 O   0  0
   -1.9759    0.9586    0.0000 O   0  0
   -3.5759   -0.0897    0.0000 P   0  0
   -4.3172   -0.3103    0.0000 C   0  0
   -3.1586   -0.7966    0.0000 O   0  0
   -3.5759    0.7586    0.0000 O   0  0
   -5.1759   -0.2897    0.0000 P   0  0
   -5.9172   -0.5103    0.0000 O   0  0
   -4.7586   -1.0000    0.0000 O   0  0
   -5.1759    0.5552    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C06500

> <Synonyms>
5'-Guanosyl-methylene-triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Guanosyl-methylene-triphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
4053

> <Molecular_Formula>
C11H18N5O13P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.011401

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
    2.3897   -0.5793    0.0000 P   0  0
    1.6483   -0.8000    0.0000 O   0  0
    3.2483   -0.5931    0.0000 O   0  0
    2.8069   -1.2828    0.0000 O   0  0
    2.3897    0.2724    0.0000 O   0  0
    0.9276   -0.3862    0.0000 C   0  0
    0.2000   -0.8000    0.0000 C   0  0
    0.9276    0.4517    0.0000 C   0  0
   -0.5207   -0.3862    0.0000 C   0  0
    0.2000    0.8724    0.0000 C   0  0
   -0.5207    0.4517    0.0000 C   0  0
   -1.2414    0.8690    0.0000 C   0  0
   -1.8793    0.3241    0.0000 C   0  0  1  0  0  0
   -2.6690    0.6034    0.0000 C   0  0
   -1.8759   -0.5034    0.0000 N   0  0
   -3.3414    0.1207    0.0000 O   0  0
   -2.6828    1.3586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 14 17  2  0
 10 11  2  0
M  END
> <Source_Id>
C06501
HMDB06049

> <Synonyms>
Phosphotyrosine
 Phosphonotyrosine
O-Phosphotyrosine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phosphotyrosine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O

> <MMDid>
4054

> <Molecular_Formula>
C9H12NO6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.040226

$$$$

  SciTegic01210910582D

 63 67  0  0  1  0            999 V2000
   -1.6069    0.6897    0.0000 C   0  0  1  0  0  0
   -1.6069   -0.8069    0.0000 C   0  0
   -1.9793    1.4276    0.0000 C   0  0  2  0  0  0
   -0.7966    0.8172    0.0000 N   0  0
   -2.4069    0.4793    0.0000 C   0  0
   -1.9793   -1.5414    0.0000 C   0  0  1  0  0  0
   -0.7966   -0.9276    0.0000 N   0  0
   -1.3897    2.0035    0.0000 C   0  0  1  0  0  0
   -2.7931    1.4345    0.0000 C   0  0
   -2.1931    2.2207    0.0000 C   0  0
   -0.6655    1.6172    0.0000 C   0  0
   -1.3931   -2.1069    0.0000 C   0  0  2  0  0  0
   -2.7828   -1.6724    0.0000 C   0  0
   -0.6690   -1.7345    0.0000 C   0  0
   -1.3759    2.8172    0.0000 C   0  0
   -3.1931    2.1448    0.0000 C   0  0
    0.0828    1.8966    0.0000 C   0  0
   -1.4000   -2.9241    0.0000 C   0  0
   -0.6103   -2.3138    0.0000 C   0  0
   -3.0655   -2.4379    0.0000 C   0  0
    0.0828   -2.0138    0.0000 C   0  0
   -2.0759    3.2310    0.0000 C   0  0
   -4.0069    2.1483    0.0000 N   0  0
   -2.7828    2.8414    0.0000 O   0  0
    0.8069    1.5931    0.0000 C   0  0
    0.0759    2.7207    0.0000 C   0  0
   -2.1103   -3.3345    0.0000 C   0  0
   -3.8690   -2.5690    0.0000 O   0  0
   -2.5483   -3.0621    0.0000 O   0  0
    0.8138   -1.7069    0.0000 C   0  0
    0.0759   -2.8345    0.0000 C   0  0
   -2.0690    4.0483    0.0000 C   0  0
    1.5138    2.0069    0.0000 C   0  0  2  0  0  0
    0.9793    0.7931    0.0000 N   0  0
   -2.1138   -4.1552    0.0000 C   0  0
    1.5276   -2.0931    0.0000 C   0  0  2  0  0  0
    0.9655   -0.9069    0.0000 N   0  0
   -2.7724    4.4621    0.0000 O   0  0
   -1.3586    4.4483    0.0000 O   0  0
    2.1207    1.4655    0.0000 C   0  0  1  0  0  0
    1.5103    2.8310    0.0000 C   0  0
    0.7241    2.2138    0.0000 C   0  0
    1.7966    0.7138    0.0000 C   0  0
   -2.8241   -4.5586    0.0000 O   0  0
   -1.4138   -4.5655    0.0000 O   0  0
    2.1241   -1.5379    0.0000 C   0  0
    1.6069   -2.9035    0.0000 C   0  0
    1.7724   -0.7966    0.0000 C   0  0
    2.9345    1.4690    0.0000 C   0  0
    2.2138    3.2414    0.0000 C   0  0
    2.0966   -0.0414    0.0000 C   0  0
    2.9103   -1.3241    0.0000 C   0  0
    2.4276   -2.3069    0.0000 C   0  0
    2.3517   -3.2483    0.0000 C   0  0
    3.3379    2.1793    0.0000 C   0  0
    2.2138    4.0586    0.0000 N   0  0
    2.9241    2.8345    0.0000 O   0  0
    2.4310   -4.0586    0.0000 C   0  0
    4.1552    2.1862    0.0000 C   0  0
    1.7621   -4.5276    0.0000 O   0  0
    3.1793   -4.3931    0.0000 O   0  0
    4.5621    2.8931    0.0000 O   0  0
    4.5690    1.4759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  6
 12 19  1  1
 13 20  1  0
 14 21  2  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
 18 27  1  0
 20 28  1  0
 20 29  2  0
 21 30  1  0
 21 31  1  0
 22 32  1  0
 25 33  1  0
 25 34  1  0
 27 35  1  0
 30 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  2  0
 35 44  1  0
 35 45  2  0
 36 46  1  0
 36 47  1  6
 37 48  1  0
 40 49  1  6
 41 50  1  0
 43 51  1  0
 46 52  1  0
 46 53  1  0
 47 54  1  0
 49 55  1  0
 50 56  1  0
 50 57  2  0
 54 58  1  0
 55 59  1  0
 58 60  1  0
 58 61  2  0
 59 62  1  0
 59 63  2  0
  8 11  1  0
 12 14  1  0
 40 43  1  0
 46 48  1  0
 48 51  2  0
M  END
> <Source_Id>
C06503

> <Synonyms>
Hydrogenobyrinate a,c diamide
 Hydrogenobyrinate diamide
 Hydrogenobyrinic acid a,c-diamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydrogenobyrinate a,c diamide

> <Canonical_Smiles>
C\C\1=C/2\NC([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]3(C)N=C([C@@H](CCC(=O)O)[C@]3(C)CC(=O)N)\C(=C\4/N=C(\C=C\5/N=C1[C@@H](CCC(=O)O)C5(C)C)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)N)\C

> <MMDid>
4055

> <Molecular_Formula>
C45H62N6O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.442574

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
   30.6741  -29.4000    0.0000 C   0  0
   29.4923  -28.7701    0.0000 C   0  0  2  0  0  0
   31.8965  -28.9441    0.0000 C   0  0
   30.4606  -30.7116    0.0000 N   0  0
   28.5237  -29.7105    0.0000 C   0  0  1  0  0  0
   29.5093  -27.4359    0.0000 C   0  0
   33.0839  -29.4452    0.0000 C   0  0
   29.1377  -30.9205    0.0000 C   0  0  2  0  0  0
   27.0952  -28.9409    0.0000 C   0  0
   27.4429  -26.6774    0.0000 C   0  0
   28.3545  -26.7599    0.0000 C   0  0
   34.2318  -28.7646    0.0000 C   0  0  2  0  0  0
   33.3651  -30.7512    0.0000 N   0  0
   29.1434  -33.3683    0.0000 C   0  0  1  0  0  0
   25.7268  -29.4187    0.0000 C   0  0
   28.3713  -25.4304    0.0000 C   0  0
   35.2342  -29.6541    0.0000 C   0  0  1  0  0  0
   34.2262  -27.4135    0.0000 C   0  0
   35.5061  -28.1121    0.0000 C   0  0
   34.6936  -30.8753    0.0000 C   0  0
   25.7975  -30.6486    0.0000 N   0  0
   24.5000  -28.5993    0.0000 O   0  0
   27.7066  -24.2296    0.0000 O   0  0
   29.5374  -24.7732    0.0000 O   0  0
   36.5684  -29.6485    0.0000 C   0  0
   35.3866  -26.7430    0.0000 C   0  0
   35.1948  -32.1136    0.0000 C   0  0
   28.5237  -34.5743    0.0000 C   0  0  1  0  0  0
   30.4551  -33.5663    0.0000 N   0  0
   37.2276  -28.4824    0.0000 C   0  0
   35.3866  -25.4144    0.0000 N   0  0
   36.5459  -27.4078    0.0000 O   0  0
   34.6597  -33.3462    0.0000 C   0  0
   29.4867  -35.4975    0.0000 C   0  0  2  0  0  0
   27.2121  -34.7876    0.0000 C   0  0
   30.6685  -34.8892    0.0000 C   0  0
   38.5674  -28.4711    0.0000 C   0  0
   35.2400  -34.5688    0.0000 C   0  0
   33.3368  -33.5324    0.0000 N   0  0
   29.4754  -36.8375    0.0000 C   0  0
   26.7449  -36.0315    0.0000 C   0  0
   31.8965  -35.3451    0.0000 C   0  0
   39.2256  -27.3119    0.0000 O   0  0
   39.2424  -29.6315    0.0000 O   0  0
   34.2657  -35.4751    0.0000 C   0  0  1  0  0  0
   36.5902  -34.6030    0.0000 C   0  0
   33.0952  -34.8441    0.0000 C   0  0
   28.3049  -37.5068    0.0000 C   0  0
   25.4333  -36.2573    0.0000 O   0  0
   27.5891  -37.0622    0.0000 O   0  0
   34.2727  -36.7080    0.0000 C   0  0
   28.2993  -38.8523    0.0000 C   0  0
   35.6168  -37.3612    0.0000 C   0  0
   27.1445  -39.5114    0.0000 O   0  0
   29.4471  -39.5227    0.0000 O   0  0
   35.5704  -38.7636    0.0000 C   0  0
   34.7383  -39.5902    0.0000 O   0  0
   37.0020  -39.3769    0.0000 O   0  0
   31.8173  -32.2046    0.0000 Co  0  3
   30.8531  -38.1982    0.0000 C   0  0
   27.9842  -31.6044    0.0000 C   0  0
   31.9238  -36.6952    0.0000 C   0  0
   31.9251  -27.5940    0.0000 C   0  0
   35.9026  -35.7308    0.0000 C   0  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  6
 18 26  1  0
 20 27  2  0
 14 28  1  0
 14 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  2  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  6
 48 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
  5  8  1  0
 17 20  1  0
 34 36  1  0
 42 47  2  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
  4 59  1  0
  8 61  1  6
  2  6  1  6
 42 62  1  0
  3  7  1  0
  3 63  1  0
  4  8  1  0
 38 64  1  0
M  CHG  1  59   1
M  END
> <Source_Id>
C06504

> <Synonyms>
Cob(II)yrinate a,c diamide
 Cob(II)yrinate diamide
 Cob(II)yrinic acid a,c-diamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cob(II)yrinate a,c diamide

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)[C@](C)([C@@H]3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co+]

> <MMDid>
4056

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
936.3684982

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
   31.4767  -31.8674    0.0000 Co  0  0
   30.0424  -30.4974    0.0000 N   0  0
   30.0365  -33.3774    0.0000 N   0  0
   32.9749  -30.5382    0.0000 N   0  0
   32.9399  -33.3425    0.0000 N   0  0
   28.7073  -30.7132    0.0000 C   0  0  1  0  0  0
   30.2639  -29.1799    0.0000 C   0  0
   28.7073  -33.1792    0.0000 C   0  0
   30.2523  -34.7068    0.0000 C   0  0
   32.6892  -29.2206    0.0000 C   0  0
   34.3158  -30.6723    0.0000 C   0  0
   32.7009  -34.6601    0.0000 C   0  0
   34.2808  -33.1676    0.0000 C   0  0
   28.1010  -29.4947    0.0000 C   0  0  2  0  0  0
   27.3898  -31.0571    0.0000 C   0  0
   29.0688  -28.5503    0.0000 C   0  0  2  0  0  0
   31.4883  -28.7193    0.0000 C   0  0
   28.0953  -34.3860    0.0000 C   0  0  1  0  0  0
   29.0630  -35.3305    0.0000 C   0  0  1  0  0  0
   31.4883  -35.1731    0.0000 C   0  0
   33.8553  -28.5444    0.0000 C   0  0  2  0  0  0
   34.8521  -29.4306    0.0000 C   0  0  2  0  0  0
   34.8171  -31.9141    0.0000 C   0  0
   33.8727  -35.3071    0.0000 C   0  0  2  0  0  0
   34.8580  -34.3803    0.0000 C   0  0
   26.1244  -29.2730    0.0000 C   0  0
   27.9496  -28.1888    0.0000 C   0  0
   29.0864  -27.2094    0.0000 C   0  0
   31.4824  -27.3551    0.0000 C   0  0
   26.7777  -34.6075    0.0000 C   0  0
   29.0514  -36.6773    0.0000 C   0  0
   30.9813  -38.7486    0.0000 C   0  0
   31.4824  -36.5256    0.0000 C   0  0
   33.8494  -27.1861    0.0000 C   0  0
   31.9192  -25.8205    0.0000 C   0  0
   36.2047  -29.4247    0.0000 C   0  0
   34.0068  -36.6423    0.0000 C   0  0
   36.1580  -34.0305    0.0000 C   0  0
   35.3593  -35.6512    0.0000 C   0  0
   25.3898  -27.6170    0.0000 C   0  0
   27.9320  -26.5215    0.0000 C   0  0
   26.3053  -35.8669    0.0000 C   0  0
   27.8736  -37.3476    0.0000 C   0  0
   35.0154  -26.5039    0.0000 C   0  0
   36.8635  -28.2588    0.0000 C   0  0
   35.2369  -37.2019    0.0000 C   0  0
   23.9089  -27.1912    0.0000 N   0  0
   26.0018  -26.6027    0.0000 O   0  0
   27.9436  -25.1746    0.0000 C   0  0
   24.9820  -36.0826    0.0000 O   0  0
   27.1507  -36.8930    0.0000 O   0  0
   27.8679  -38.7002    0.0000 C   0  0
   35.0095  -25.1572    0.0000 N   0  0
   36.1813  -27.1801    0.0000 O   0  0
   38.2102  -28.2471    0.0000 C   0  0
   35.3652  -38.5370    0.0000 C   0  0
   26.7894  -24.4984    0.0000 O   0  0
   29.1214  -24.5160    0.0000 O   0  0
   26.7077  -39.3707    0.0000 O   0  0
   29.0221  -39.3824    0.0000 O   0  0
   38.8807  -27.0811    0.0000 O   0  0
   38.8924  -29.4190    0.0000 O   0  0
   34.2633  -39.3124    0.0000 O   0  0
   36.6011  -39.0966    0.0000 O   0  0
  1  2  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  2  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  2  0
 12 24  1  0
 13 25  1  0
 14 26  1  1
 14 27  1  6
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  6
 19 32  1  1
 20 33  1  0
 21 34  1  1
 21 35  1  6
 22 36  1  6
 24 37  1  6
 25 38  1  0
 25 39  1  0
 26 40  1  0
 28 41  1  0
 30 42  1  0
 31 43  1  0
 34 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 43 52  1  0
 44 53  1  0
 44 54  2  0
 45 55  1  0
 46 56  1  0
 49 57  1  0
 49 58  2  0
 52 59  1  0
 52 60  2  0
 55 61  1  0
 55 62  2  0
 56 63  1  0
 56 64  2  0
  6  8  1  0
 10 17  1  0
 12 20  2  0
 13 23  1  0
 14 16  1  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
M  END
> <Source_Id>
C06505
HMDB06904

> <Synonyms>
Cob(I)yrinate a,c diamide
 Cob(I)yrinate diamide
 Cob(I)yrinic acid a,c-diamide
Cob(I)yrinate a,c diamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cob(I)yrinate a,c diamide

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)[C@](C)(C3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co]

> <MMDid>
4057

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.3679492

$$$$

  SciTegic01210910582D

 82 89  0  0  1  0            999 V2000
   28.2000  -31.8930    0.0000 Co  0  3
   26.8003  -30.5566    0.0000 N   0  0
   26.7944  -33.3618    0.0000 N   0  0
   29.6516  -30.5968    0.0000 N   0  0
   29.6227  -33.3272    0.0000 N   0  0
   32.8658  -31.8873    0.0000 C   0  0
   25.4983  -30.7697    0.0000 C   0  0  1  0  0  0
   27.0191  -29.2719    0.0000 C   0  0
   25.4983  -33.1717    0.0000 C   0  0
   27.0076  -34.6636    0.0000 C   0  0
   29.3750  -29.3180    0.0000 C   0  0
   30.9650  -30.7236    0.0000 C   0  0
   29.3865  -34.6175    0.0000 C   0  0
   30.9304  -33.1602    0.0000 C   0  0
   34.1505  -32.3134    0.0000 C   0  0  1  0  0  0
   24.9051  -29.5773    0.0000 C   0  0  2  0  0  0
   24.2138  -31.1038    0.0000 C   0  0
   25.8498  -28.6614    0.0000 C   0  0  2  0  0  0
   28.2115  -28.8284    0.0000 C   0  0
   24.8992  -34.3469    0.0000 C   0  0  1  0  0  0
   25.8439  -35.2685    0.0000 C   0  0  1  0  0  0
   28.2115  -35.1130    0.0000 C   0  0
   30.5156  -28.6557    0.0000 C   0  0  2  0  0  0
   31.4892  -29.5197    0.0000 C   0  0  2  0  0  0
   31.4488  -31.9391    0.0000 C   0  0
   30.5328  -35.2455    0.0000 C   0  0  2  0  0  0
   31.4892  -34.3411    0.0000 C   0  0
   35.2276  -31.5358    0.0000 O   0  0
   34.5709  -33.5922    0.0000 C   0  0  2  0  0  0
   23.5974  -29.5658    0.0000 C   0  0
   24.5595  -28.3042    0.0000 C   0  0
   25.8670  -27.3539    0.0000 C   0  0
   28.2000  -27.4979    0.0000 C   0  0
   23.6148  -34.5657    0.0000 C   0  0
   25.8324  -36.5760    0.0000 C   0  0
   27.7298  -37.9068    0.0000 C   0  0
   28.2000  -36.4320    0.0000 C   0  0
   30.5098  -27.3308    0.0000 C   0  0
   29.0969  -25.0957    0.0000 C   0  0
   32.8025  -29.5140    0.0000 C   0  0
   30.6655  -36.5473    0.0000 C   0  0
   32.3421  -33.3713    0.0000 C   0  0
   31.9788  -35.5796    0.0000 C   0  0
   36.3393  -32.3710    0.0000 C   0  0  2  0  0  0
   35.9188  -33.5922    0.0000 C   0  0  2  0  0  0
   34.1331  -34.8768    0.0000 O   0  0
   22.9466  -28.4367    0.0000 C   0  0
   24.7437  -26.6857    0.0000 C   0  0
   23.1539  -35.7927    0.0000 C   0  0
   24.6861  -37.2329    0.0000 C   0  0
   31.6447  -26.6683    0.0000 C   0  0
   33.4477  -28.3734    0.0000 C   0  0
   31.8636  -37.0887    0.0000 C   0  0
   37.5950  -31.9563    0.0000 N   0  0
   36.5640  -34.6982    0.0000 O   0  0
   21.6448  -28.4252    0.0000 N   0  0
   23.6148  -27.3078    0.0000 O   0  0
   24.7553  -25.3837    0.0000 C   0  0
   21.8693  -36.0000    0.0000 O   0  0
   23.9776  -36.7892    0.0000 O   0  0
   24.6804  -38.5519    0.0000 C   0  0
   31.6389  -25.3550    0.0000 N   0  0
   32.7795  -27.3250    0.0000 O   0  0
   34.7610  -28.3677    0.0000 C   0  0
   31.9845  -38.3964    0.0000 C   0  0
   38.6378  -32.6821    0.0000 C   0  0
   38.0674  -30.5968    0.0000 C   0  0
   23.6263  -24.7098    0.0000 O   0  0
   25.8959  -24.7329    0.0000 O   0  0
   23.5456  -39.2029    0.0000 O   0  0
   25.8037  -39.2144    0.0000 O   0  0
   35.4119  -27.2271    0.0000 O   0  0
   35.4234  -29.5025    0.0000 O   0  0
   30.9130  -39.1509    0.0000 O   0  0
   33.1884  -38.9378    0.0000 O   0  0
   39.8417  -31.7951    0.0000 C   0  0
   38.7702  -34.0703    0.0000 N   0  0
   39.4787  -30.6027    0.0000 N   0  0
   41.0685  -32.3365    0.0000 C   0  0
   40.0605  -34.6406    0.0000 C   0  0
   41.2240  -33.7881    0.0000 N   0  0
   42.1515  -31.5301    0.0000 N   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  2  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
 15  6  1  1
  7 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  2  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  1
 16 31  1  6
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  6
 21 36  1  1
 22 37  1  0
 23 38  1  1
 23 39  1  6
 24 40  1  6
 26 41  1  6
 27 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  6
 30 47  1  0
 32 48  1  0
 34 49  1  0
 35 50  1  0
 38 51  1  0
 40 52  1  0
 41 53  1  0
 44 54  1  1
 45 55  1  6
 47 56  1  0
 47 57  2  0
 48 58  1  0
 49 59  1  0
 49 60  2  0
 50 61  1  0
 51 62  1  0
 51 63  2  0
 52 64  1  0
 53 65  1  0
 54 66  1  0
 54 67  1  0
 58 68  1  0
 58 69  2  0
 61 70  1  0
 61 71  2  0
 64 72  1  0
 64 73  2  0
 65 74  1  0
 65 75  2  0
 66 76  2  0
 66 77  1  0
 67 78  2  0
 76 79  1  0
 77 80  2  0
 79 81  2  0
 79 82  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 80 81  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C06506

> <Synonyms>
Adenosyl cobyrinate a,c diamide
 Adenosyl cobyrinate diamide
 Adenosylcob(III)yrinic acid a,c-diamide
 Adenosylcobyrinic acid a,c-diamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosyl cobyrinate a,c diamide

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)[C@](C)(C3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co+]C[C@H]6O[C@H]([C@H](O)[C
@@H]6O)n7cnc8c(N)ncnc78

> <MMDid>
4058

> <Molecular_Formula>
C55H73CoN11O15

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
11

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1186.4625132

$$$$

  SciTegic01210910582D

 82 89  0  0  1  0            999 V2000
   28.2000  -31.8930    0.0000 Co  0  3
   26.8003  -30.5566    0.0000 N   0  0
   26.7944  -33.3618    0.0000 N   0  0
   29.6516  -30.5968    0.0000 N   0  0
   29.6227  -33.3272    0.0000 N   0  0
   32.8658  -31.8873    0.0000 C   0  0
   25.4983  -30.7697    0.0000 C   0  0  1  0  0  0
   27.0191  -29.2719    0.0000 C   0  0
   25.4983  -33.1717    0.0000 C   0  0
   27.0076  -34.6636    0.0000 C   0  0
   29.3750  -29.3180    0.0000 C   0  0
   30.9650  -30.7236    0.0000 C   0  0
   29.3865  -34.6175    0.0000 C   0  0
   30.9304  -33.1602    0.0000 C   0  0
   34.1505  -32.3134    0.0000 C   0  0  1  0  0  0
   24.9051  -29.5773    0.0000 C   0  0  2  0  0  0
   24.2138  -31.1038    0.0000 C   0  0
   25.8498  -28.6614    0.0000 C   0  0  2  0  0  0
   28.2115  -28.8284    0.0000 C   0  0
   24.8992  -34.3469    0.0000 C   0  0  1  0  0  0
   25.8439  -35.2685    0.0000 C   0  0  1  0  0  0
   28.2115  -35.1130    0.0000 C   0  0
   30.5156  -28.6557    0.0000 C   0  0  2  0  0  0
   31.4892  -29.5197    0.0000 C   0  0  2  0  0  0
   31.4488  -31.9391    0.0000 C   0  0
   30.5328  -35.2455    0.0000 C   0  0  2  0  0  0
   31.4892  -34.3411    0.0000 C   0  0
   35.2276  -31.5358    0.0000 O   0  0
   34.5709  -33.5922    0.0000 C   0  0  2  0  0  0
   23.5974  -29.5658    0.0000 C   0  0
   24.5595  -28.3042    0.0000 C   0  0
   25.8670  -27.3539    0.0000 C   0  0
   28.2000  -27.4979    0.0000 C   0  0
   23.6148  -34.5657    0.0000 C   0  0
   25.8324  -36.5760    0.0000 C   0  0
   27.7298  -37.9768    0.0000 C   0  0
   28.2000  -36.4320    0.0000 C   0  0
   30.5098  -27.3308    0.0000 C   0  0
   28.6769  -25.6557    0.0000 C   0  0
   32.8025  -29.5140    0.0000 C   0  0
   30.6655  -36.5473    0.0000 C   0  0
   32.4821  -33.2313    0.0000 C   0  0
   31.9788  -35.5796    0.0000 C   0  0
   36.3393  -32.3710    0.0000 C   0  0  2  0  0  0
   35.9188  -33.5922    0.0000 C   0  0  2  0  0  0
   34.1331  -34.8768    0.0000 O   0  0
   22.9466  -28.4367    0.0000 C   0  0
   24.7437  -26.6857    0.0000 C   0  0
   23.1539  -35.7927    0.0000 C   0  0
   24.6861  -37.2329    0.0000 C   0  0
   31.6447  -26.6683    0.0000 C   0  0
   33.4477  -28.3734    0.0000 C   0  0
   31.8636  -37.0887    0.0000 C   0  0
   37.5950  -31.9563    0.0000 N   0  0
   36.5640  -34.6982    0.0000 O   0  0
   21.6448  -28.4252    0.0000 N   0  0
   23.6148  -27.3078    0.0000 O   0  0
   24.7553  -25.3837    0.0000 C   0  0
   21.8693  -36.0000    0.0000 N   0  0
   23.9776  -36.7892    0.0000 O   0  0
   24.6804  -38.5519    0.0000 C   0  0
   31.6389  -25.3550    0.0000 N   0  0
   32.7795  -27.3250    0.0000 O   0  0
   34.7610  -28.3677    0.0000 C   0  0
   31.9845  -38.3964    0.0000 C   0  0
   38.6378  -32.6821    0.0000 C   0  0
   38.0674  -30.5968    0.0000 C   0  0
   23.6263  -24.7098    0.0000 N   0  0
   25.8959  -24.7329    0.0000 O   0  0
   23.5456  -39.2029    0.0000 O   0  0
   25.8037  -39.2144    0.0000 O   0  0
   35.4119  -27.2271    0.0000 N   0  0
   35.4234  -29.5025    0.0000 O   0  0
   30.9130  -39.1509    0.0000 N   0  0
   33.1884  -38.9378    0.0000 O   0  0
   39.8417  -31.7951    0.0000 C   0  0
   38.7702  -34.0703    0.0000 N   0  0
   39.4787  -30.6027    0.0000 N   0  0
   41.0685  -32.3365    0.0000 C   0  0
   40.0605  -34.6406    0.0000 C   0  0
   41.2240  -33.7881    0.0000 N   0  0
   42.1515  -31.5301    0.0000 N   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  2  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
 15  6  1  1
  7 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  2  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  1
 16 31  1  6
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  6
 21 36  1  1
 22 37  1  0
 23 38  1  1
 23 39  1  6
 24 40  1  6
 26 41  1  6
 27 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  6
 30 47  1  0
 32 48  1  0
 34 49  1  0
 35 50  1  0
 38 51  1  0
 40 52  1  0
 41 53  1  0
 44 54  1  1
 45 55  1  6
 47 56  1  0
 47 57  2  0
 48 58  1  0
 49 59  1  0
 49 60  2  0
 50 61  1  0
 51 62  1  0
 51 63  2  0
 52 64  1  0
 53 65  1  0
 54 66  1  0
 54 67  1  0
 58 68  1  0
 58 69  2  0
 61 70  1  0
 61 71  2  0
 64 72  1  0
 64 73  2  0
 65 74  1  0
 65 75  2  0
 66 76  2  0
 66 77  1  0
 67 78  2  0
 76 79  1  0
 77 80  2  0
 79 81  2  0
 79 82  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 80 81  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C06507

> <Synonyms>
Adenosyl cobyrinate hexaamide
 Adenosylcobyric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosyl cobyrinate hexaamide

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@](C)(C3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)C(C)(C)[C@@H]4CCC(=O)N)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)N)N2[Co+]C[C@H]6O[C@H]([C@H](O)[C
@@H]6O)n7cnc8c(N)ncnc78

> <MMDid>
4059

> <Molecular_Formula>
C55H77CoN15O11

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
15

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1182.5264492

$$$$

  SciTegic01210910582D

 86 93  0  0  1  0            999 V2000
   28.4135  -30.1323    0.0000 Co  0  3
   27.0165  -28.7963    0.0000 N   0  0
   27.0105  -31.6085    0.0000 N   0  0
   29.8775  -28.8389    0.0000 N   0  0
   29.8409  -31.5719    0.0000 N   0  0
   33.0922  -30.1261    0.0000 C   0  0
   25.7173  -29.0098    0.0000 C   0  0  1  0  0  0
   27.2362  -27.5153    0.0000 C   0  0
   25.7173  -31.4194    0.0000 C   0  0
   27.2240  -32.9077    0.0000 C   0  0
   29.5969  -27.5518    0.0000 C   0  0
   31.1829  -28.9610    0.0000 C   0  0
   29.6092  -32.8588    0.0000 C   0  0
   31.1524  -31.4010    0.0000 C   0  0
   34.3793  -30.5591    0.0000 C   0  0  1  0  0  0
   25.1194  -27.8203    0.0000 C   0  0  2  0  0  0
   24.4302  -29.3452    0.0000 C   0  0
   26.0649  -26.8992    0.0000 C   0  0  2  0  0  0
   28.4257  -27.0639    0.0000 C   0  0
   25.1194  -32.5905    0.0000 C   0  0  1  0  0  0
   26.0649  -33.5116    0.0000 C   0  0  1  0  0  0
   28.4257  -33.3653    0.0000 C   0  0
   30.7376  -26.8930    0.0000 C   0  0  2  0  0  0
   31.7136  -27.7593    0.0000 C   0  0  2  0  0  0
   31.6770  -30.1811    0.0000 C   0  0
   30.7558  -33.4872    0.0000 C   0  0  2  0  0  0
   31.7198  -32.5845    0.0000 C   0  0
   35.4591  -29.7723    0.0000 O   0  0
   34.8003  -31.8340    0.0000 C   0  0  2  0  0  0
   22.7640  -27.9481    0.0000 C   0  0
   24.7718  -26.5454    0.0000 C   0  0
   26.0893  -25.5877    0.0000 C   0  0
   28.4197  -25.7341    0.0000 C   0  0
   23.8324  -32.8102    0.0000 C   0  0
   26.0527  -34.8231    0.0000 C   0  0
   27.8754  -36.3610    0.0000 C   0  0
   28.4197  -34.6829    0.0000 C   0  0
   30.7316  -25.5694    0.0000 C   0  0
   29.1127  -24.1776    0.0000 C   0  0
   33.0311  -27.7531    0.0000 C   0  0
   30.8901  -34.7987    0.0000 C   0  0
   32.9185  -31.5489    0.0000 C   0  0
   32.2077  -33.8288    0.0000 C   0  0
   36.5693  -30.6079    0.0000 C   0  0  2  0  0  0
   36.1545  -31.8340    0.0000 C   0  0  2  0  0  0
   34.3611  -33.1212    0.0000 O   0  0
   21.6913  -26.6735    0.0000 C   0  0
   24.9609  -24.9227    0.0000 C   0  0
   23.3748  -34.0363    0.0000 C   0  0
   24.8999  -35.4819    0.0000 C   0  0
   31.8661  -24.9045    0.0000 C   0  0
   33.6779  -26.6124    0.0000 C   0  0
   32.0858  -35.3416    0.0000 C   0  0
   37.8259  -30.1993    0.0000 N   0  0
   36.7949  -32.9443    0.0000 O   0  0
   20.3159  -26.6673    0.0000 N   0  0
   22.1524  -25.4810    0.0000 O   0  0
   24.9731  -23.6113    0.0000 C   0  0
   22.0816  -34.2436    0.0000 N   0  0
   24.1983  -35.0427    0.0000 O   0  0
   24.8937  -36.7995    0.0000 C   0  0
   31.8600  -23.5929    0.0000 N   0  0
   33.0069  -25.5632    0.0000 O   0  0
   34.9893  -26.6064    0.0000 C   0  0
   32.2077  -36.6470    0.0000 C   0  0
   38.8691  -30.9191    0.0000 C   0  0
   38.2955  -28.8389    0.0000 C   0  0
   23.8445  -22.9403    0.0000 N   0  0
   26.1199  -22.9646    0.0000 O   0  0
   23.7652  -37.4523    0.0000 N   0  0
   26.0223  -37.4645    0.0000 O   0  0
   35.6420  -25.4656    0.0000 N   0  0
   35.6542  -27.7471    0.0000 O   0  0
   31.1402  -37.3974    0.0000 N   0  0
   33.4216  -37.1899    0.0000 O   0  0
   40.0768  -30.0406    0.0000 C   0  0
   38.9971  -32.3099    0.0000 N   0  0
   39.7108  -28.8451    0.0000 N   0  0
   23.7652  -38.8126    0.0000 C   0  0
   41.3029  -30.5835    0.0000 C   0  0
   40.2965  -32.8832    0.0000 C   0  0
   22.5819  -39.5018    0.0000 C   0  0
   41.4615  -32.0293    0.0000 N   0  0
   42.3827  -29.7784    0.0000 N   0  0
   21.4107  -38.8186    0.0000 C   0  0
   22.5819  -40.8560    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  2  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
 15  6  1  1
  7 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  2  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  1
 16 31  1  6
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  6
 21 36  1  1
 22 37  1  0
 23 38  1  1
 23 39  1  6
 24 40  1  6
 26 41  1  6
 27 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  6
 30 47  1  0
 32 48  1  0
 34 49  1  0
 35 50  1  0
 38 51  1  0
 40 52  1  0
 41 53  1  0
 44 54  1  1
 45 55  1  6
 47 56  1  0
 47 57  2  0
 48 58  1  0
 49 59  1  0
 49 60  2  0
 50 61  1  0
 51 62  1  0
 51 63  2  0
 52 64  1  0
 53 65  1  0
 54 66  1  0
 54 67  1  0
 58 68  1  0
 58 69  2  0
 61 70  1  0
 61 71  2  0
 64 72  1  0
 64 73  2  0
 65 74  1  0
 65 75  2  0
 66 76  2  0
 66 77  1  0
 67 78  2  0
 70 79  1  0
 76 80  1  0
 77 81  2  0
 79 82  1  0
 80 83  2  0
 80 84  1  0
 82 85  1  0
 82 86  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 81 83  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C06508
HMDB06903

> <Synonyms>
Adenosyl cobinamide
Adenosyl cobinamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Adenosyl cobinamide

> <Canonical_Smiles>
CC(O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC
(=O)N)C(C)(C)[C@@H]3CCC(=O)N)\C

> <MMDid>
4060

> <Molecular_Formula>
C58H84CoN16O11

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1239.5842982

$$$$

  SciTegic01210910582D

 90 97  0  0  1  0            999 V2000
   27.6309  -27.8081    0.0000 N   0  0
   27.6309  -30.6215    0.0000 N   0  0
   30.4921  -27.8490    0.0000 N   0  0
   30.4648  -30.5806    0.0000 N   0  0
   26.3365  -28.0193    0.0000 C   0  0  1  0  0  0
   27.8557  -26.5274    0.0000 C   0  0
   26.3365  -30.4308    0.0000 C   0  0
   27.8490  -31.9158    0.0000 C   0  0
   30.2197  -26.5613    0.0000 C   0  0
   31.8068  -27.9715    0.0000 C   0  0
   30.2264  -31.8680    0.0000 C   0  0
   31.7728  -30.4103    0.0000 C   0  0
   25.7372  -26.8340    0.0000 C   0  0  2  0  0  0
   25.0491  -28.3599    0.0000 C   0  0
   26.6840  -25.9074    0.0000 C   0  0  2  0  0  0
   29.0480  -26.0710    0.0000 C   0  0
   25.7372  -31.6025    0.0000 C   0  0  1  0  0  0
   26.6840  -32.5221    0.0000 C   0  0  1  0  0  0
   29.0480  -32.3722    0.0000 C   0  0
   31.3572  -25.9005    0.0000 C   0  0  2  0  0  0
   32.3313  -26.7725    0.0000 C   0  0  2  0  0  0
   32.2973  -29.1910    0.0000 C   0  0
   31.3708  -32.4949    0.0000 C   0  0  2  0  0  0
   32.3382  -31.5956    0.0000 C   0  0
   24.4292  -26.8203    0.0000 C   0  0
   25.3897  -25.5532    0.0000 C   0  0
   26.7113  -24.5927    0.0000 C   0  0
   29.0410  -24.7425    0.0000 C   0  0
   24.4497  -31.8204    0.0000 C   0  0
   26.6704  -33.8299    0.0000 C   0  0
   28.3506  -34.6691    0.0000 C   0  0
   29.0410  -33.6938    0.0000 C   0  0
   31.3505  -24.5791    0.0000 C   0  0
   29.3833  -23.3969    0.0000 C   0  0
   33.6460  -26.7658    0.0000 C   0  0
   31.5071  -33.8096    0.0000 C   0  0
   33.2553  -30.6317    0.0000 C   0  0
   32.8218  -32.8355    0.0000 C   0  0
   23.7752  -25.6826    0.0000 C   0  0
   25.5805  -23.9319    0.0000 C   0  0
   23.9931  -33.0466    0.0000 C   0  0
   25.5191  -34.4908    0.0000 C   0  0
   32.4880  -23.9116    0.0000 C   0  0
   34.2932  -25.6214    0.0000 C   0  0
   32.7061  -34.3477    0.0000 C   0  0
   22.4742  -25.6759    0.0000 N   0  0
   24.4497  -24.5585    0.0000 O   0  0
   25.5941  -22.6172    0.0000 C   0  0
   22.6990  -33.2509    0.0000 N   0  0
   24.8175  -34.0480    0.0000 O   0  0
   25.5823  -35.8055    0.0000 C   0  0
   32.4812  -22.6036    0.0000 N   0  0
   33.6257  -24.5722    0.0000 O   0  0
   35.6079  -25.6145    0.0000 C   0  0
   32.8285  -35.6557    0.0000 C   0  0
   24.4633  -21.9564    0.0000 N   0  0
   26.7386  -21.9767    0.0000 O   0  0
   24.3815  -36.4663    0.0000 N   0  0
   26.6431  -36.4732    0.0000 O   0  0
   36.2620  -24.4770    0.0000 N   0  0
   36.2757  -26.7589    0.0000 O   0  0
   31.7592  -36.4118    0.0000 N   0  0
   34.0344  -36.2006    0.0000 O   0  0
   24.3815  -37.8219    0.0000 C   0  0
   23.2029  -38.5100    0.0000 C   0  0
   23.2029  -39.8656    0.0000 O   0  0
   22.0312  -37.8219    0.0000 C   0  0
   21.9973  -40.5673    0.0000 P   0  0
   22.8373  -41.7538    0.0000 O   0  0
   20.9947  -39.5856    0.0000 O   0  0
   20.6595  -41.4151    0.0000 O   0  0
   29.0343  -29.1432    0.0000 Co  0  3
   33.7075  -29.1365    0.0000 C   0  0
   34.9949  -29.5656    0.0000 C   0  0  1  0  0  0
   36.0781  -28.7823    0.0000 O   0  0
   35.4173  -30.8463    0.0000 C   0  0  2  0  0  0
   37.1884  -29.6201    0.0000 C   0  0  2  0  0  0
   36.7729  -30.8463    0.0000 C   0  0  2  0  0  0
   34.9813  -32.1338    0.0000 O   0  0
   38.4488  -29.2113    0.0000 N   0  0
   37.4132  -31.9567    0.0000 O   0  0
   39.4911  -29.9334    0.0000 C   0  0
   38.9187  -27.8490    0.0000 C   0  0
   40.6967  -29.0480    0.0000 C   0  0
   39.6135  -31.3232    0.0000 N   0  0
   40.3289  -27.8557    0.0000 N   0  0
   41.9229  -29.5928    0.0000 C   0  0
   40.9148  -31.8953    0.0000 C   0  0
   42.0796  -31.0369    0.0000 N   0  0
   42.9992  -28.7823    0.0000 N   0  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  2  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  2  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  2  0
 11 23  1  0
 12 24  1  0
 13 25  1  1
 13 26  1  6
 15 27  1  6
 16 28  1  0
 17 29  1  1
 18 30  1  6
 18 31  1  1
 19 32  1  0
 20 33  1  1
 20 34  1  6
 21 35  1  6
 23 36  1  6
 24 37  1  0
 24 38  1  0
 25 39  1  0
 27 40  1  0
 29 41  1  0
 30 42  1  0
 33 43  1  0
 35 44  1  0
 36 45  1  0
 39 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 42 51  1  0
 43 52  1  0
 43 53  2  0
 44 54  1  0
 45 55  1  0
 48 56  1  0
 48 57  2  0
 51 58  1  0
 51 59  2  0
 54 60  1  0
 54 61  2  0
 55 62  1  0
 55 63  2  0
 58 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  1  0
 68 71  2  0
  5  7  1  0
  9 16  1  0
 11 19  2  0
 12 22  1  0
 13 15  1  0
 17 18  1  0
 20 21  1  0
 23 24  1  0
 72 73  1  0
 74 73  1  1
 74 75  1  0
 74 76  1  0
 75 77  1  0
 76 78  1  0
 76 79  1  6
 77 80  1  1
 78 81  1  6
 80 82  1  0
 80 83  1  0
 82 84  2  0
 82 85  1  0
 83 86  2  0
 84 87  1  0
 85 88  2  0
 87 89  2  0
 87 90  1  0
 77 78  1  0
 84 86  1  0
 88 89  1  0
  1 72  1  0
M  CHG  1  72   1
M  END
> <Source_Id>
C06509

> <Synonyms>
Adenosyl cobinamide phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosyl cobinamide phosphate

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=
O)N)C(C)(C)[C@@H]3CCC(=O)N)\C)OP(=O)(O)O

> <MMDid>
4061

> <Molecular_Formula>
C58H85CoN16O14P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1319.5506302

$$$$

  SciTegic01210910582D

113123  0  0  1  0            999 V2000
   26.2388  -31.1130    0.0000 Co  0  3
   24.8349  -29.7727    0.0000 N   0  0
   24.8349  -32.5879    0.0000 N   0  0
   27.6978  -29.8203    0.0000 N   0  0
   27.6663  -32.5484    0.0000 N   0  0
   30.9098  -31.1050    0.0000 C   0  0
   23.5344  -29.9868    0.0000 C   0  0  1  0  0  0
   25.0571  -28.4958    0.0000 C   0  0
   23.5344  -32.3977    0.0000 C   0  0
   25.0490  -33.8807    0.0000 C   0  0
   27.4204  -28.5275    0.0000 C   0  0
   29.0064  -29.9392    0.0000 C   0  0
   27.4282  -33.8331    0.0000 C   0  0
   28.9747  -32.3819    0.0000 C   0  0
   32.1945  -31.5332    0.0000 C   0  0  1  0  0  0
   22.9396  -28.7973    0.0000 C   0  0  2  0  0  0
   22.2497  -30.3279    0.0000 C   0  0
   23.8913  -27.8774    0.0000 C   0  0  2  0  0  0
   26.2466  -28.0439    0.0000 C   0  0
   22.9396  -33.5635    0.0000 C   0  0  1  0  0  0
   23.8832  -34.4913    0.0000 C   0  0  1  0  0  0
   26.2466  -34.3407    0.0000 C   0  0
   28.5545  -27.8693    0.0000 C   0  0  2  0  0  0
   29.5379  -28.7417    0.0000 C   0  0  2  0  0  0
   29.4981  -31.1526    0.0000 C   0  0
   28.5704  -34.4676    0.0000 C   0  0  2  0  0  0
   29.5379  -33.5635    0.0000 C   0  0
   33.2731  -30.7561    0.0000 O   0  0
   32.6227  -32.8179    0.0000 C   0  0  2  0  0  0
   21.6310  -28.7893    0.0000 C   0  0
   22.5907  -27.5204    0.0000 C   0  0
   23.9072  -26.5609    0.0000 C   0  0
   26.2388  -26.7116    0.0000 C   0  0
   21.6549  -33.7935    0.0000 C   0  0
   23.8674  -35.7999    0.0000 C   0  0
   25.5564  -36.9165    0.0000 C   0  0
   26.2388  -35.6571    0.0000 C   0  0
   28.5545  -26.5529    0.0000 C   0  0
   26.8654  -25.2963    0.0000 C   0  0
   30.8463  -28.7338    0.0000 C   0  0
   28.7130  -35.7762    0.0000 C   0  0
   30.3867  -32.5305    0.0000 C   0  0
   30.0216  -34.8006    0.0000 C   0  0
   34.3913  -31.5889    0.0000 C   0  0  2  0  0  0
   33.9709  -32.8179    0.0000 C   0  0  2  0  0  0
   32.1786  -34.1029    0.0000 O   0  0
   20.9808  -27.6552    0.0000 C   0  0
   22.7809  -25.9027    0.0000 C   0  0
   21.1949  -35.0148    0.0000 C   0  0
   22.7255  -36.4582    0.0000 C   0  0
   29.6886  -25.8868    0.0000 C   0  0
   31.4967  -27.5917    0.0000 C   0  0
   29.9027  -36.3153    0.0000 C   0  0
   35.6443  -31.1765    0.0000 N   0  0
   34.6132  -33.9205    0.0000 O   0  0
   19.6800  -27.6474    0.0000 N   0  0
   21.6469  -26.5292    0.0000 O   0  0
   22.7968  -24.5860    0.0000 C   0  0
   19.9022  -35.2211    0.0000 N   0  0
   22.0197  -36.0221    0.0000 O   0  0
   22.7174  -37.7746    0.0000 C   0  0
   29.6805  -24.5702    0.0000 N   0  0
   30.8226  -26.5451    0.0000 O   0  0
   32.8051  -27.5839    0.0000 C   0  0
   30.0294  -37.6240    0.0000 C   0  0
   36.6912  -31.8980    0.0000 C   0  0
   36.1123  -29.8125    0.0000 C   0  0
   21.6627  -23.9200    0.0000 N   0  0
   23.9389  -23.9437    0.0000 O   0  0
   21.5834  -38.4328    0.0000 N   0  0
   23.8437  -38.4409    0.0000 O   0  0
   33.4633  -26.4418    0.0000 N   0  0
   33.4714  -28.7258    0.0000 O   0  0
   28.9588  -38.3774    0.0000 N   0  0
   31.2350  -38.1633    0.0000 O   0  0
   37.8965  -31.0178    0.0000 C   0  0
   36.8181  -33.2860    0.0000 N   0  0
   37.5318  -29.8203    0.0000 N   0  0
   21.5834  -39.7890    0.0000 C   0  0
   39.1180  -31.5571    0.0000 C   0  0
   38.1187  -33.8648    0.0000 C   0  0
   20.4017  -40.4790    0.0000 C   0  0
   39.2845  -33.0084    0.0000 N   0  0
   40.2044  -30.7561    0.0000 N   0  0
   20.4017  -41.8350    0.0000 O   0  0
   19.2281  -39.7890    0.0000 C   0  0
   19.1964  -42.5330    0.0000 P   0  0
   19.6864  -43.6566    0.0000 O   0  0
   18.2710  -41.4150    0.0000 O   0  0
   18.2129  -43.5164    0.0000 O   0  0
   20.4717  -44.7046    0.0000 P   0  0
   21.6151  -43.9366    0.0000 O   0  0
   21.3817  -45.8904    0.0000 O   0  0
   19.4183  -45.6180    0.0000 O   0  0
   22.6461  -43.0008    0.0000 C   0  0
   23.9785  -43.4371    0.0000 C   0  0  1  0  0  0
   25.0808  -42.6441    0.0000 O   0  0
   24.4067  -44.7535    0.0000 C   0  0  2  0  0  0
   26.2229  -43.4925    0.0000 C   0  0  2  0  0  0
   25.7947  -44.7535    0.0000 C   0  0  2  0  0  0
   23.9626  -46.0700    0.0000 O   0  0
   27.5154  -43.0723    0.0000 N   0  0
   26.6035  -45.8876    0.0000 O   0  0
   28.5782  -43.8177    0.0000 C   0  0
   27.9913  -41.6765    0.0000 C   0  0
   29.8153  -42.9058    0.0000 C   0  0
   28.7130  -45.2372    0.0000 N   0  0
   29.4427  -41.6844    0.0000 N   0  0
   31.0763  -43.4608    0.0000 C   0  0
   30.0453  -45.8241    0.0000 C   0  0
   31.3750  -45.0218    0.0000 N   0  0
   32.1867  -42.6360    0.0000 O   0  0
   30.1961  -47.2821    0.0000 N   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  2  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
 15  6  1  1
  7 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  2  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  1
 16 31  1  6
 18 32  1  6
 19 33  1  0
 20 34  1  1
 21 35  1  6
 21 36  1  1
 22 37  1  0
 23 38  1  1
 23 39  1  6
 24 40  1  6
 26 41  1  6
 27 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 29 46  1  6
 30 47  1  0
 32 48  1  0
 34 49  1  0
 35 50  1  0
 38 51  1  0
 40 52  1  0
 41 53  1  0
 44 54  1  1
 45 55  1  6
 47 56  1  0
 47 57  2  0
 48 58  1  0
 49 59  1  0
 49 60  2  0
 50 61  1  0
 51 62  1  0
 51 63  2  0
 52 64  1  0
 53 65  1  0
 54 66  1  0
 54 67  1  0
 58 68  1  0
 58 69  2  0
 61 70  1  0
 61 71  2  0
 64 72  1  0
 64 73  2  0
 65 74  1  0
 65 75  2  0
 66 76  2  0
 66 77  1  0
 67 78  2  0
 70 79  1  0
 76 80  1  0
 77 81  2  0
 79 82  1  0
 80 83  2  0
 80 84  1  0
 82 85  1  0
 82 86  1  0
 85 87  1  0
 87 88  1  0
 87 89  1  0
 87 90  2  0
 88 91  1  0
 91 92  1  0
 91 93  1  0
 91 94  2  0
 92 95  1  0
 96 95  1  1
 96 97  1  0
 96 98  1  0
 97 99  1  0
 98100  1  0
 98101  1  6
 99102  1  1
100103  1  6
102104  1  0
102105  1  0
104106  2  0
104107  1  0
105108  2  0
106109  1  0
107110  2  0
109111  1  0
109112  2  0
110113  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 81 83  1  0
 99100  1  0
106108  1  0
110111  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C06510

> <Synonyms>
Adenosine-GDP-cobinamide
 Adenosylcobinamide-GDP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine-GDP-cobinamide

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=
O)N)C(C)(C)[C@@H]3CCC(=O)N)\C)OP(=O)(O)OP(=O)(O)OC[C@H]9O[C@H]([C@H](O)[C@@H]9O)n%10cnc%11C(=O)NC(=Nc%10%11)N

> <MMDid>
4062

> <Molecular_Formula>
C68H97CoN21O21P2

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
21

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1664.5980672

$$$$

  SciTegic01210910582D

 44 49  0  0  1  0            999 V2000
   -3.4103   -1.9552    0.0000 C   0  0
   -2.7310   -1.5621    0.0000 C   0  0  1  0  0  0
   -3.4138   -2.7414    0.0000 C   0  0
   -4.0931   -1.5586    0.0000 C   0  0
   -2.7276   -0.7724    0.0000 C   0  0
   -2.0483   -1.9586    0.0000 N   0  0
   -4.0931   -3.1379    0.0000 C   0  0
   -2.7379   -3.1414    0.0000 C   0  0
   -4.7759   -1.9552    0.0000 C   0  0
   -2.0448   -0.3862    0.0000 C   0  0
   -2.0655   -2.7414    0.0000 C   0  0
   -1.3655   -1.5759    0.0000 C   0  0
   -4.7759   -2.7414    0.0000 C   0  0
   -5.4586   -1.5586    0.0000 O   0  0
   -1.3655   -0.7828    0.0000 C   0  0
   -2.0414    0.4034    0.0000 C   0  0
   -5.4586   -3.1379    0.0000 O   0  0
   -0.6793   -0.3897    0.0000 C   0  0
   -1.3586    0.7966    0.0000 C   0  0
   -6.1379   -2.7483    0.0000 C   0  0
   -0.0034   -0.7862    0.0000 O   0  0
   -0.6759    0.3966    0.0000 C   0  0
    0.6759   -0.3966    0.0000 C   0  0
    0.0034    0.7862    0.0000 O   0  0
    0.6793    0.3897    0.0000 C   0  0
    1.3586   -0.7966    0.0000 C   0  0
    1.3655    0.7828    0.0000 C   0  0
    2.0414   -0.4034    0.0000 C   0  0
    2.0448    0.3862    0.0000 C   0  0
    2.7276    0.7724    0.0000 C   0  0
    2.7310    1.5621    0.0000 C   0  0  2  0  0  0
    3.4103    1.9552    0.0000 C   0  0
    2.0517    1.9586    0.0000 N   0  0
    3.4138    2.7414    0.0000 C   0  0
    4.0931    1.5586    0.0000 C   0  0
    2.0655    2.7414    0.0000 C   0  0
    1.3655    1.5759    0.0000 C   0  0
    4.0931    3.1379    0.0000 C   0  0
    2.7379    3.1414    0.0000 C   0  0
    4.7759    1.9552    0.0000 C   0  0
    4.7759    2.7414    0.0000 C   0  0
    5.4586    1.5586    0.0000 O   0  0
    5.4586    3.1379    0.0000 O   0  0
    6.1379    2.7483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 33 37  1  0
 34 38  2  0
 34 39  1  0
 35 40  1  0
 38 41  1  0
 40 42  1  0
 41 43  1  0
 43 44  1  0
  8 11  1  0
  9 13  2  0
 19 22  1  0
 28 29  1  0
 36 39  1  0
 40 41  2  0
M  END
> <Source_Id>
C06511

> <Synonyms>
Guattegaumerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guattegaumerine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O

> <MMDid>
4063

> <Molecular_Formula>
C36H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.288638

$$$$

  SciTegic01210910582D

 43 48  0  0  1  0            999 V2000
   -3.3793   -1.9172    0.0000 C   0  0
   -2.7000   -1.5241    0.0000 C   0  0  1  0  0  0
   -3.3828   -2.7034    0.0000 C   0  0
   -4.0586   -1.5207    0.0000 C   0  0
   -2.6966   -0.7379    0.0000 C   0  0
   -2.0172   -1.9241    0.0000 N   0  0
   -4.0586   -3.1000    0.0000 C   0  0
   -2.7069   -3.1034    0.0000 C   0  0
   -4.7448   -1.9172    0.0000 C   0  0
   -2.0103   -0.3483    0.0000 C   0  0
   -2.0345   -2.7034    0.0000 C   0  0
   -1.3345   -1.5414    0.0000 C   0  0
   -4.7448   -2.7034    0.0000 C   0  0
   -5.4276   -1.5207    0.0000 O   0  0
   -1.3345   -0.7483    0.0000 C   0  0
   -2.0103    0.4379    0.0000 C   0  0
   -5.4276   -3.1000    0.0000 O   0  0
   -0.6483   -0.3552    0.0000 C   0  0
   -1.3276    0.8310    0.0000 C   0  0
   -6.1069   -2.7103    0.0000 C   0  0
    0.0276   -0.7483    0.0000 O   0  0
   -0.6448    0.4345    0.0000 C   0  0
    0.7103   -0.3586    0.0000 C   0  0
    0.0345    0.8207    0.0000 O   0  0
    0.7138    0.4276    0.0000 C   0  0
    1.3897   -0.7586    0.0000 C   0  0
    1.3966    0.8207    0.0000 C   0  0
    2.0759   -0.3655    0.0000 C   0  0
    2.0759    0.4207    0.0000 C   0  0
    2.7586    0.8103    0.0000 C   0  0
    2.7621    1.5966    0.0000 C   0  0  1  0  0  0
    3.4414    1.9897    0.0000 C   0  0
    2.0828    1.9966    0.0000 N   0  0
    3.4448    2.7793    0.0000 C   0  0
    4.1241    1.5966    0.0000 C   0  0
    2.0966    2.7793    0.0000 C   0  0
    4.1241    3.1759    0.0000 C   0  0
    2.7690    3.1759    0.0000 C   0  0
    4.8069    1.9897    0.0000 C   0  0
    4.8069    2.7793    0.0000 C   0  0
    5.4897    1.5931    0.0000 O   0  0
    5.4897    3.1759    0.0000 O   0  0
    6.1690    2.7828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 35 39  1  0
 37 40  1  0
 39 41  1  0
 40 42  1  0
 42 43  1  0
  8 11  1  0
  9 13  2  0
 19 22  1  0
 28 29  1  0
 36 38  1  0
 39 40  2  0
M  END
> <Source_Id>
C06512

> <Synonyms>
2'-Norberbamunine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Norberbamunine

> <Canonical_Smiles>
COc1cc2CCN[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O

> <MMDid>
4064

> <Molecular_Formula>
C35H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.272988

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
   -0.1138    2.1828    0.0000 C   0  0
    0.6034    1.7655    0.0000 C   0  0
   -0.8310    1.7690    0.0000 C   0  0  1  0  0  0
   -0.1103    3.0103    0.0000 C   0  0
   -0.2310   -0.2448    0.0000 O   0  0
    1.3241    2.1828    0.0000 C   0  0
   -0.8345    0.9414    0.0000 C   0  0
   -1.5483    2.1897    0.0000 N   0  0
    0.6034    3.4276    0.0000 C   0  0
   -0.8241    3.4310    0.0000 C   0  0
    0.5069   -0.6207    0.0000 C   0  0
    1.3241    3.0103    0.0000 C   0  0
    2.0414    1.7655    0.0000 O   0  0
   -1.5517    0.5310    0.0000 C   0  0
   -1.5310    3.0103    0.0000 C   0  0
   -2.2655    1.7862    0.0000 C   0  0
    0.5483   -1.4517    0.0000 C   0  0
    1.2034   -0.1690    0.0000 C   0  0
    2.0414    3.4276    0.0000 O   0  0
   -1.5517   -0.2966    0.0000 C   0  0
   -2.2655    0.9517    0.0000 C   0  0
    1.2897   -1.8241    0.0000 C   0  0
    1.9448   -0.5483    0.0000 C   0  0
    1.1621    0.6621    0.0000 O   0  0
    2.7552    3.0172    0.0000 C   0  0
   -2.2724   -0.7103    0.0000 C   0  0
   -2.9862    0.5379    0.0000 C   0  0
    1.3310   -2.6517    0.0000 C   0  0  2  0  0  0
    1.9828   -1.3724    0.0000 C   0  0
    1.8586    1.1069    0.0000 C   0  0
   -2.2759   -1.5379    0.0000 O   0  0
   -2.9897   -0.2931    0.0000 C   0  0
    0.6345   -3.1069    0.0000 C   0  0
    2.0724   -3.0241    0.0000 N   0  0
    2.7207   -1.7414    0.0000 C   0  0
   -1.5517   -1.9345    0.0000 C   0  0
   -3.7034   -0.7000    0.0000 O   0  0
   -0.1000   -2.7310    0.0000 C   0  0
    2.7552   -2.5655    0.0000 C   0  0
    2.1241   -3.8483    0.0000 C   0  0
   -0.8414   -1.5035    0.0000 C   0  0
   -1.5345   -2.7655    0.0000 C   0  0
   -0.1138   -1.9000    0.0000 C   0  0
   -0.8069   -3.1621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  1  0
 14 21  2  0
 17 22  2  0
 18 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  2  0
 21 27  1  0
 22 28  1  0
 22 29  1  0
 24 30  1  0
 26 31  1  0
 26 32  1  0
 28 33  1  1
 28 34  1  0
 29 35  1  0
 31 36  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  1  0
 36 41  2  0
 36 42  1  0
 38 43  2  0
 38 44  1  0
  9 12  1  0
 10 15  1  0
 23 29  2  0
 27 32  2  0
 35 39  1  0
 41 43  1  0
 42 44  2  0
M  END
> <Source_Id>
C06513

> <Synonyms>
Obamegine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Obamegine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4

> <MMDid>
4065

> <Molecular_Formula>
C36H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.272988

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
    0.2483    2.3310    0.0000 C   0  0
    1.7172   -1.7172    0.0000 C   0  0
   -0.4690    2.7483    0.0000 C   0  0
    0.9655    2.7483    0.0000 C   0  0
    1.7138   -2.5483    0.0000 C   0  0
    2.4414   -1.3069    0.0000 C   0  0
   -0.4655    3.5793    0.0000 C   0  0
   -1.1862    2.3345    0.0000 C   0  0  1  0  0  0
    0.9655    3.5793    0.0000 C   0  0
    1.6828    2.3310    0.0000 O   0  0
    2.4310   -2.9655    0.0000 C   0  0
    0.9966   -2.9552    0.0000 C   0  0  2  0  0  0
    3.1586   -1.7276    0.0000 C   0  0
    2.4448   -0.4793    0.0000 O   0  0
    0.2448    3.9931    0.0000 C   0  0
   -1.1793    3.9966    0.0000 C   0  0
   -1.1897    1.5069    0.0000 C   0  0
   -1.9035    2.7552    0.0000 N   0  0
    1.6828    3.9966    0.0000 O   0  0
    3.1517   -2.5621    0.0000 C   0  0
    2.4345   -3.7897    0.0000 C   0  0
    0.2828   -2.5379    0.0000 C   0  0
    0.9966   -3.7862    0.0000 N   0  0
    3.8828   -1.3207    0.0000 O   0  0
   -1.8897    3.5793    0.0000 C   0  0
   -1.9069    1.0966    0.0000 C   0  0
   -2.6241    2.3517    0.0000 C   0  0
    2.4000    3.5828    0.0000 C   0  0
    1.7138   -4.1897    0.0000 C   0  0
   -0.4552   -2.1621    0.0000 C   0  0
    0.2828   -4.2000    0.0000 C   0  0
    4.5931   -1.7414    0.0000 C   0  0
   -1.9069    0.2690    0.0000 C   0  0
   -2.6207    1.5172    0.0000 C   0  0
   -0.4690   -1.3345    0.0000 C   0  0
   -1.1621   -2.5966    0.0000 C   0  0
   -2.6276   -0.1448    0.0000 C   0  0
   -3.3414    1.1035    0.0000 C   0  0
   -1.2000   -0.9379    0.0000 C   0  0
   -1.8897   -2.1966    0.0000 C   0  0
   -2.6310   -0.9690    0.0000 O   0  0
   -3.3448    0.2759    0.0000 C   0  0
   -1.9069   -1.3690    0.0000 C   0  0
   -4.0621   -0.1345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  2  0
  7 16  1  0
  8 17  1  1
  8 18  1  0
  9 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  1  1
 12 23  1  0
 13 24  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 24 32  1  0
 26 33  1  0
 26 34  2  0
 30 35  2  0
 30 36  1  0
 33 37  2  0
 34 38  1  0
 35 39  1  0
 36 40  2  0
 37 41  1  0
 37 42  1  0
 39 43  2  0
 42 44  1  0
  9 15  1  0
 13 20  1  0
 18 25  1  0
 23 29  1  0
 38 42  2  0
 40 43  1  0
 41 43  1  0
M  END
> <Source_Id>
C06514

> <Synonyms>
Aromoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aromoline

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(O)c(c67)c(c1O)c23)ccc5O)cc4

> <MMDid>
4066

> <Molecular_Formula>
C36H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.272988

$$$$

  SciTegic01210910582D

 44 49  0  0  0  0            999 V2000
   -3.4103   -1.9552    0.0000 C   0  0
   -2.7310   -1.5621    0.0000 C   0  0
   -3.4138   -2.7414    0.0000 C   0  0
   -4.0931   -1.5586    0.0000 C   0  0
   -2.7276   -0.7724    0.0000 C   0  0
   -2.0483   -1.9586    0.0000 N   0  0
   -4.0931   -3.1379    0.0000 C   0  0
   -2.7379   -3.1414    0.0000 C   0  0
   -4.7759   -1.9552    0.0000 C   0  0
   -2.0448   -0.3862    0.0000 C   0  0
   -2.0655   -2.7414    0.0000 C   0  0
   -1.3655   -1.5759    0.0000 C   0  0
   -4.7759   -2.7414    0.0000 C   0  0
   -5.4586   -1.5586    0.0000 O   0  0
   -1.3655   -0.7828    0.0000 C   0  0
   -2.0414    0.4034    0.0000 C   0  0
   -5.4586   -3.1379    0.0000 O   0  0
   -0.6793   -0.3897    0.0000 C   0  0
   -1.3586    0.7966    0.0000 C   0  0
   -6.1379   -2.7483    0.0000 C   0  0
   -0.0034   -0.7862    0.0000 O   0  0
   -0.6759    0.3966    0.0000 C   0  0
    0.6759   -0.3966    0.0000 C   0  0
    0.0034    0.7862    0.0000 O   0  0
    0.6793    0.3897    0.0000 C   0  0
    1.3586   -0.7966    0.0000 C   0  0
    1.3655    0.7828    0.0000 C   0  0
    2.0414   -0.4034    0.0000 C   0  0
    2.0448    0.3862    0.0000 C   0  0
    2.7276    0.7724    0.0000 C   0  0
    2.7310    1.5621    0.0000 C   0  0
    3.4103    1.9552    0.0000 C   0  0
    2.0517    1.9586    0.0000 N   0  0
    3.4138    2.7414    0.0000 C   0  0
    4.0931    1.5586    0.0000 C   0  0
    2.0655    2.7414    0.0000 C   0  0
    1.3655    1.5759    0.0000 C   0  0
    4.0931    3.1379    0.0000 C   0  0
    2.7379    3.1414    0.0000 C   0  0
    4.7759    1.9552    0.0000 C   0  0
    4.7759    2.7414    0.0000 C   0  0
    5.4586    1.5586    0.0000 O   0  0
    5.4586    3.1379    0.0000 O   0  0
    6.1379    2.7483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 33 37  1  0
 34 38  2  0
 34 39  1  0
 35 40  1  0
 38 41  1  0
 40 42  1  0
 41 43  1  0
 43 44  1  0
  8 11  1  0
  9 13  2  0
 19 22  1  0
 28 29  1  0
 36 39  1  0
 40 41  2  0
M  END
> <Source_Id>
C06515
CPD-8925
BERBAMUNINE

> <Synonyms>
Magnoline
guattegaumerine
berbamunine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Magnoline

> <Canonical_Smiles>
COc1cc2CCN(C)C(Cc3ccc(Oc4cc(CC5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O

> <MMDid>
4067

> <Molecular_Formula>
C36H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.288638

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   -0.7793   -0.6241    0.0000 C   0  0
   -0.7828   -1.4552    0.0000 C   0  0
   -0.0655   -0.2103    0.0000 C   0  0  1  0  0  0
   -1.4966   -0.2103    0.0000 C   0  0
   -1.4966   -1.8724    0.0000 C   0  0
   -0.0724   -1.8724    0.0000 C   0  0
   -0.0621    0.6172    0.0000 C   0  0
    0.6517   -0.6310    0.0000 N   0  0
   -2.2172   -0.6241    0.0000 C   0  0
   -2.2172   -1.4552    0.0000 C   0  0
    0.6379   -1.4552    0.0000 C   0  0
    0.6586    1.0276    0.0000 C   0  0
   -2.9345   -0.2069    0.0000 O   0  0
   -2.9345   -1.8724    0.0000 O   0  0
    1.3724    0.6069    0.0000 C   0  0
    0.6621    1.8552    0.0000 C   0  0
   -3.6517   -1.4621    0.0000 C   0  0
    2.0931    1.0207    0.0000 C   0  0
    1.3793    2.2690    0.0000 C   0  0
    2.0966    1.8483    0.0000 C   0  0
    2.8069    0.6069    0.0000 O   0  0
    2.8138    2.2586    0.0000 O   0  0
    3.5276    1.8414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
  8 11  1  0
  9 10  2  0
 19 20  1  0
M  END
> <Source_Id>
C06516

> <Synonyms>
(R)-Norreticuline
 N-Norreticuline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Norreticuline

> <Canonical_Smiles>
COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
4068

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.6207   -0.5414    0.0000 C   0  0
   -0.6241   -1.3724    0.0000 C   0  0
    0.0966   -0.1276    0.0000 C   0  0  2  0  0  0
   -1.3345   -0.1241    0.0000 C   0  0
   -1.3345   -1.7862    0.0000 C   0  0
    0.0897   -1.7897    0.0000 C   0  0
    0.1000    0.7000    0.0000 C   0  0
    0.8138   -0.5483    0.0000 N   0  0
   -2.0552   -0.5414    0.0000 C   0  0
   -2.0552   -1.3724    0.0000 C   0  0
    0.7966   -1.3724    0.0000 C   0  0
    0.8207    1.1103    0.0000 C   0  0
   -2.7759   -0.1241    0.0000 O   0  0
   -2.7759   -1.7862    0.0000 O   0  0
    1.5345    0.6897    0.0000 C   0  0
    0.8207    1.9379    0.0000 C   0  0
   -3.4897   -1.3759    0.0000 C   0  0
    2.2552    1.1035    0.0000 C   0  0
    1.5414    2.3517    0.0000 C   0  0
    2.2586    1.9345    0.0000 C   0  0
    2.9690    0.6897    0.0000 O   0  0
    2.9759    2.3414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
  8 11  1  0
  9 10  2  0
 19 20  1  0
M  END
> <Source_Id>
C06517
C06519

> <Synonyms>
(S)-6-O-Methylnorlaudanosoline
(S)-3'-Hydroxycoclaurine

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(S)-6-O-Methylnorlaudanosoline

> <Canonical_Smiles>
COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O

> <MMDid>
4069

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   -0.7793   -0.5897    0.0000 C   0  0
   -0.7828   -1.4172    0.0000 C   0  0
   -0.0655   -0.1759    0.0000 C   0  0  2  0  0  0
   -1.4966   -0.1724    0.0000 C   0  0
   -1.4966   -1.8345    0.0000 C   0  0
   -0.0724   -1.8379    0.0000 C   0  0
   -0.0586    0.6517    0.0000 C   0  0
    0.6517   -0.5966    0.0000 N   0  0
   -2.2172   -0.5897    0.0000 C   0  0
   -2.2172   -1.4172    0.0000 C   0  0
    0.6379   -1.4172    0.0000 C   0  0
    0.6586    1.0621    0.0000 C   0  0
   -2.9345   -0.1724    0.0000 O   0  0
   -2.9345   -1.8345    0.0000 O   0  0
    1.3759    0.6414    0.0000 C   0  0
    0.6621    1.8931    0.0000 C   0  0
   -3.6517   -1.4241    0.0000 C   0  0
    2.0931    1.0552    0.0000 C   0  0
    1.3828    2.3034    0.0000 C   0  0
    2.0966    1.8862    0.0000 C   0  0
    2.8069    0.6414    0.0000 O   0  0
    2.8138    2.2931    0.0000 O   0  0
    3.5241    1.0517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  8 11  1  0
  9 10  2  0
 19 20  1  0
M  END
> <Source_Id>
C06518

> <Synonyms>
(S)-Nororientaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Nororientaline

> <Canonical_Smiles>
COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O

> <MMDid>
4070

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   -0.7793   -0.6241    0.0000 C   0  0
   -0.7828   -1.4552    0.0000 C   0  0
   -0.0655   -0.2103    0.0000 C   0  0  2  0  0  0
   -1.4966   -0.2103    0.0000 C   0  0
   -1.4966   -1.8724    0.0000 C   0  0
   -0.0724   -1.8759    0.0000 C   0  0
   -0.0621    0.6172    0.0000 C   0  0
    0.6517   -0.6310    0.0000 N   0  0
   -2.2172   -0.6241    0.0000 C   0  0
   -2.2172   -1.4552    0.0000 C   0  0
    0.6379   -1.4552    0.0000 C   0  0
    0.6586    1.0276    0.0000 C   0  0
   -2.9345   -0.2069    0.0000 O   0  0
   -2.9345   -1.8724    0.0000 O   0  0
    1.3724    0.6069    0.0000 C   0  0
    0.6621    1.8552    0.0000 C   0  0
   -3.6517   -1.4621    0.0000 C   0  0
    2.0931    1.0207    0.0000 C   0  0
    1.3793    2.2690    0.0000 C   0  0
    2.0966    1.8483    0.0000 C   0  0
    2.8069    0.6069    0.0000 O   0  0
    2.8138    2.2586    0.0000 O   0  0
    3.5276    1.8414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
  8 11  1  0
  9 10  2  0
 19 20  1  0
M  END
> <Source_Id>
C06520

> <Synonyms>
(S)-Norreticuline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Norreticuline

> <Canonical_Smiles>
COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
4071

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    1.3966   -0.3276    0.0000 C   0  0
    0.7862    0.2241    0.0000 C   0  0
    2.0655    0.1586    0.0000 N   0  0
    1.6552   -1.1103    0.0000 C   0  0
    0.0000   -0.0276    0.0000 C   0  0
    2.7345   -0.3276    0.0000 C   0  0
    2.0655    0.9828    0.0000 C   0  0
    2.4793   -1.1103    0.0000 C   0  0
   -0.6138    0.5241    0.0000 C   0  0
   -0.1724   -0.8345    0.0000 O   0  0
   -1.3966    0.2690    0.0000 C   0  0
   -2.0655    0.7586    0.0000 N   0  0
   -1.6552   -0.5138    0.0000 C   0  0
   -2.7345    0.2690    0.0000 C   0  0
   -2.0655    1.5828    0.0000 C   0  0
   -2.4793   -0.5138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
  6  8  1  0
 14 16  1  0
M  END
> <Source_Id>
C06521

> <Synonyms>
Cuscohygrine
 Cuskhygrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cuscohygrine

> <Canonical_Smiles>
CN1CCCC1CC(=O)CC2CCCN2C

> <MMDid>
4072

> <Molecular_Formula>
C13H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.188863

$$$$

  SciTegic01210910582D

 25 31  0  0  1  0            999 V2000
   -0.4034    0.4414    0.0000 C   0  0  1  0  0  0
    0.0759   -0.2276    0.0000 C   0  0  2  0  0  0
   -0.0621    1.1931    0.0000 C   0  0  1  0  0  0
   -1.1931    0.1897    0.0000 C   0  0
   -1.2793    0.8483    0.0000 C   0  0
    0.9000   -0.1517    0.0000 C   0  0  1  0  0  0
   -0.4103   -0.8931    0.0000 N   0  0
   -0.5414    1.8655    0.0000 N   0  0
    0.7586    1.2724    0.0000 C   0  0
   -1.1966   -0.6379    0.0000 C   0  0
   -1.9035    0.6034    0.0000 C   0  0
   -1.3690    1.8655    0.0000 C   0  0
    1.2379    0.6000    0.0000 C   0  0  1  0  0  0
    1.2793   -0.8862    0.0000 C   0  0  2  0  0  0
   -0.0793   -1.6448    0.0000 C   0  0
    1.6207    1.5276    0.0000 C   0  0
   -1.9035   -1.0483    0.0000 C   0  0
   -2.6207    0.1897    0.0000 C   0  0
    2.0379    0.8069    0.0000 C   0  0
    0.7379   -1.7310    0.0000 C   0  0
    2.0862   -1.0448    0.0000 O   0  0
   -0.5655   -2.3103    0.0000 O   0  0
   -2.6207   -0.6345    0.0000 C   0  0
    2.6966    0.3138    0.0000 C   0  0
    2.7172   -0.5103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  1
  2  7  1  6
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  2  0
 11 18  1  0
 13 19  1  0
 14 20  1  1
 14 21  1  0
 15 22  2  0
 17 23  1  0
 19 24  2  0
 21 25  1  0
  7 10  1  0
  8 12  1  0
 13  9  1  1
 15 20  1  0
 16 19  1  0
 18 23  2  0
 24 25  1  0
M  END
> <Source_Id>
C06522

> <Synonyms>
Strychnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Strychnine

> <Canonical_Smiles>
O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67

> <MMDid>
4073

> <Molecular_Formula>
C21H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.168128

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0  1  0  0  0
    0.0000   -0.6414    0.0000 C   0  0
   -0.7138    0.5966    0.0000 N   0  0
    0.7138    0.5966    0.0000 C   0  0
   -0.7138   -1.0552    0.0000 C   0  0
   -1.4276    0.1828    0.0000 C   0  0
    1.4276    0.1828    0.0000 C   0  0
   -1.4276   -0.6414    0.0000 C   0  0
    2.1414    0.5931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  6  8  1  0
M  END
> <Source_Id>
C06523

> <Synonyms>
Coniine
 (+)-Coniine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coniine

> <Canonical_Smiles>
CCC[C@H]1CCCCN1

> <MMDid>
4074

> <Molecular_Formula>
C8H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.136099

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.5000    0.2897    0.0000 C   0  0
   -0.2103   -0.1207    0.0000 C   0  0
    0.5862    1.1103    0.0000 C   0  0
    1.2552   -0.0483    0.0000 N   0  0
   -0.9207    0.2931    0.0000 C   0  0
   -0.2103   -0.9448    0.0000 C   0  0
    1.3931    1.2793    0.0000 C   0  0
    1.8069    0.5655    0.0000 C   0  0
   -1.6379   -0.1207    0.0000 C   0  0
   -0.9207   -1.3586    0.0000 N   0  0
   -1.6379   -0.9448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
  7  8  1  0
 10 11  1  0
M  END
> <Source_Id>
C06524
HMDB01126
CPD-2748

> <Synonyms>
Nornicotine
Nornicotine
nornicotine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nornicotine

> <Canonical_Smiles>
C1CNC(C1)c2cccnc2

> <MMDid>
4075

> <Molecular_Formula>
C9H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.100048

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   16.3280  -15.0745    0.0000 C   0  0
   15.6108  -15.4848    0.0000 C   0  0
   17.0384  -15.4848    0.0000 C   0  0
   16.3349  -14.2469    0.0000 C   0  0
   14.8970  -15.0676    0.0000 C   0  0
   15.6108  -16.3089    0.0000 C   0  0
   17.0384  -16.3089    0.0000 C   0  0
   17.7522  -15.0710    0.0000 C   0  0
   15.6211  -13.8296    0.0000 C   0  0
   14.9039  -14.2400    0.0000 O   0  0
   14.1797  -15.4745    0.0000 O   0  0
   16.3280  -16.7227    0.0000 N   0  0
   18.4694  -15.4814    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  8 13  2  0
  7 12  2  0
  9 10  1  0
M  END
> <Source_Id>
C06525

> <Synonyms>
Gentianine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentianine

> <Canonical_Smiles>
C=Cc1cncc2C(=O)OCCc12

> <MMDid>
4076

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   24.5136  -21.3917    0.0000 C   0  0
   25.7309  -20.6953    0.0000 C   0  0
   24.5076  -22.7907    0.0000 C   0  0
   23.3079  -20.6893    0.0000 C   0  0
   25.7368  -19.2963    0.0000 C   0  0  2  0  0  0
   26.9425  -21.3976    0.0000 C   0  0
   23.3079  -23.4929    0.0000 C   0  0
   25.7192  -23.4929    0.0000 N   0  0
   22.0904  -21.3917    0.0000 C   0  0
   26.9542  -18.5999    0.0000 C   0  0  1  0  0  0
   24.5253  -18.5882    0.0000 O   0  0
   26.9367  -22.8022    0.0000 C   0  0
   22.0904  -22.7907    0.0000 C   0  0
   20.8788  -20.6893    0.0000 O   0  0
   28.3883  -17.7278    0.0000 N   0  0
   26.2226  -17.5638    0.0000 C   0  0
   20.8788  -19.2905    0.0000 C   0  0
   28.3883  -16.4928    0.0000 C   0  0
   29.8866  -18.5296    0.0000 C   0  0
   27.6331  -16.7268    0.0000 C   0  0  2  0  0  0
   27.6391  -15.7378    0.0000 C   0  0  1  0  0  0
   29.1901  -17.4234    0.0000 C   0  0
   27.1122  -14.4384    0.0000 C   0  0
   27.9726  -13.3321    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  0
 20 16  1  6
 18 21  1  0
 19 22  1  0
 21 23  1  1
 23 24  2  0
  8 12  2  0
  9 13  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C06526

> <Synonyms>
Quinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinine

> <Canonical_Smiles>
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1

> <MMDid>
4077

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   24.5111  -21.3959    0.0000 C   0  0
   25.7310  -20.6980    0.0000 C   0  0
   24.5051  -22.7979    0.0000 C   0  0
   23.3029  -20.6921    0.0000 C   0  0
   25.7369  -19.2961    0.0000 C   0  0  1  0  0  0
   26.9451  -21.4077    0.0000 C   0  0
   23.3029  -23.5015    0.0000 C   0  0
   25.7193  -23.5075    0.0000 N   0  0
   22.0828  -21.3959    0.0000 C   0  0
   26.9569  -18.5982    0.0000 C   0  0  2  0  0  0
   24.5228  -18.5865    0.0000 O   0  0
   26.9393  -22.8094    0.0000 C   0  0
   22.0828  -22.7979    0.0000 C   0  0
   20.8687  -20.6921    0.0000 O   0  0
   28.3940  -17.7243    0.0000 N   0  0
   26.2238  -17.5542    0.0000 C   0  0
   20.8687  -19.2903    0.0000 C   0  0
   28.3940  -16.4809    0.0000 C   0  0
   29.8954  -18.5278    0.0000 C   0  0
   27.6372  -16.7154    0.0000 C   0  0  1  0  0  0
   27.6432  -15.7301    0.0000 C   0  0  1  0  0  0
   29.1975  -17.4193    0.0000 C   0  0
   27.1094  -14.4280    0.0000 C   0  0
   27.9717  -13.3193    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  0
 20 16  1  1
 18 21  1  0
 19 22  1  0
 21 23  1  1
 23 24  2  0
  8 12  2  0
  9 13  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C06527
DB00908

> <Synonyms>
Quinidine
Quinidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Quinidine

> <Canonical_Smiles>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1

> <MMDid>
4078

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.4862    0.4345    0.0000 C   0  0  1  0  0  0
    1.3310    0.9448    0.0000 N   0  0
   -0.2310    0.0241    0.0000 C   0  0  2  0  0  0
    0.0586    1.0448    0.0000 C   0  0
    1.3310    1.6793    0.0000 C   0  0
    2.2172    0.4759    0.0000 C   0  0
   -0.2345   -0.8000    0.0000 C   0  0
   -0.9414    0.4379    0.0000 O   0  0
    0.8862    1.5414    0.0000 C   0  0  1  0  0  0
    0.8897    2.1207    0.0000 C   0  0  1  0  0  0
    1.8035    1.1241    0.0000 C   0  0
   -0.9483   -1.2103    0.0000 C   0  0
    0.4793   -1.2172    0.0000 C   0  0
    0.5793    2.8828    0.0000 C   0  0
   -0.9517   -2.0345    0.0000 C   0  0
   -1.6621   -0.7966    0.0000 C   0  0
    0.4759   -2.0414    0.0000 C   0  0
    1.0828    3.5379    0.0000 C   0  0
   -0.2414   -2.4517    0.0000 N   0  0
   -1.6621   -2.4483    0.0000 C   0  0
   -2.3759   -1.2103    0.0000 C   0  0
   -2.3759   -2.0345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  9  4  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  1
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 20 22  1  0
  9 10  1  0
  9 11  1  0
 17 19  2  0
 21 22  2  0
M  END
> <Source_Id>
C06528

> <Synonyms>
Cinchonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinchonine

> <Canonical_Smiles>
O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34

> <MMDid>
4079

> <Molecular_Formula>
C19H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.173213

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    0.6207    0.4690    0.0000 C   0  0  2  0  0  0
    1.4655    0.9793    0.0000 N   0  0
   -0.0966    0.0586    0.0000 C   0  0  1  0  0  0
    0.1931    1.0759    0.0000 C   0  0
    1.4655    1.7103    0.0000 C   0  0
    2.3517    0.5103    0.0000 C   0  0
   -0.1000   -0.7655    0.0000 C   0  0
   -0.8069    0.4759    0.0000 O   0  0
    1.0207    1.5724    0.0000 C   0  0
    1.0241    2.1552    0.0000 C   0  0  1  0  0  0
    1.9379    1.1586    0.0000 C   0  0
   -0.8138   -1.1759    0.0000 C   0  0
    0.6138   -1.1828    0.0000 C   0  0
    0.7138    2.9207    0.0000 C   0  0
   -0.8172   -2.0000    0.0000 C   0  0
   -1.5276   -0.7621    0.0000 C   0  0
    0.6103   -2.0069    0.0000 C   0  0
    1.2207    3.5724    0.0000 C   0  0
   -0.1069   -2.4172    0.0000 N   0  0
   -1.5276   -2.4138    0.0000 C   0  0
   -2.2448   -1.1759    0.0000 C   0  0
   -2.2448   -2.0000    0.0000 C   0  0
   -2.9586   -0.7621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  1
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 20 22  1  0
 21 23  1  0
  9 10  1  0
  9 11  1  0
 17 19  2  0
 21 22  2  0
M  END
> <Source_Id>
C06530

> <Synonyms>
Cupreine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cupreine

> <Canonical_Smiles>
O[C@@H]([C@@H]1CC2CCN1C[C@@H]2C=C)c3ccnc4ccc(O)cc34

> <MMDid>
4080

> <Molecular_Formula>
C19H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.168128

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    0.0448    0.6793    0.0000 C   0  0  1  0  0  0
    0.6517   -0.1759    0.0000 C   0  0
    0.6483    1.2000    0.0000 N   0  0
   -0.6345    1.0931    0.0000 C   0  0
   -0.6483   -0.2793    0.0000 C   0  0
    1.4552   -0.1759    0.0000 C   0  0  2  0  0  0
    0.2517   -0.8724    0.0000 C   0  0
    0.3414    1.9345    0.0000 C   0  0
    1.4448    1.2034    0.0000 C   0  0
   -0.4552    1.8655    0.0000 C   0  0
   -1.4310    1.0966    0.0000 C   0  0
   -1.4414   -0.2828    0.0000 C   0  0  2  0  0  0
    1.8483    0.5138    0.0000 C   0  0
    1.8586   -0.8724    0.0000 C   0  0
    0.6517   -1.5655    0.0000 C   0  0
   -1.8345    0.4103    0.0000 C   0  0
   -1.8414   -0.9724    0.0000 O   0  0
    1.4552   -1.5690    0.0000 O   0  0
    0.2552   -2.2552    0.0000 O   0  0
   -2.6379   -0.9724    0.0000 C   0  0
  1  2  1  6
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  6
  6 14  1  0
  7 15  1  0
 11 16  2  0
 12 17  1  1
 14 18  1  0
 15 19  2  0
 17 20  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
M  END
> <Source_Id>
C06531

> <Synonyms>
alpha-Erythroidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Erythroidine

> <Canonical_Smiles>
CO[C@@H]1C[C@@]23N(CC[C@@H]4COC(=O)C=C24)CC=C3C=C1

> <MMDid>
4081

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    0.0448    0.6793    0.0000 C   0  0  1  0  0  0
    0.6517   -0.1759    0.0000 C   0  0
    0.6517    1.2000    0.0000 N   0  0
   -0.6345    1.0931    0.0000 C   0  0
   -0.6483   -0.2793    0.0000 C   0  0
    1.4552   -0.1759    0.0000 C   0  0
    0.2517   -0.8724    0.0000 C   0  0
    0.3414    1.9345    0.0000 C   0  0
    1.4448    1.2034    0.0000 C   0  0
   -0.4552    1.8655    0.0000 C   0  0
   -1.4310    1.0966    0.0000 C   0  0
   -1.4414   -0.2828    0.0000 C   0  0  2  0  0  0
    1.8483    0.5138    0.0000 C   0  0
    1.8586   -0.8724    0.0000 C   0  0
    0.6517   -1.5655    0.0000 C   0  0
   -1.8345    0.4103    0.0000 C   0  0
   -1.8414   -0.9724    0.0000 O   0  0
    1.4552   -1.5690    0.0000 O   0  0
    0.2552   -2.2552    0.0000 O   0  0
   -2.6379   -0.9724    0.0000 C   0  0
  1  2  1  6
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  2  0
 12 17  1  1
 14 18  1  0
 15 19  2  0
 17 20  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
M  END
> <Source_Id>
C06532

> <Synonyms>
beta-Erythroidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Erythroidine

> <Canonical_Smiles>
CO[C@@H]1C[C@@]23N(CCC4=C2CC(=O)OC4)CC=C3C=C1

> <MMDid>
4082

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   24.4357  -18.0452    0.0000 C   0  0
   24.4417  -16.6398    0.0000 C   0  0
   25.6420  -18.7478    0.0000 C   0  0
   23.2296  -18.7419    0.0000 C   0  0
   23.2296  -15.9430    0.0000 C   0  0
   25.6536  -15.9489    0.0000 C   0  0
   25.6361  -20.1471    0.0000 C   0  0
   26.8598  -18.0509    0.0000 N   0  0
   22.0116  -18.0452    0.0000 C   0  0
   22.0116  -16.6398    0.0000 C   0  0
   26.8656  -16.6516    0.0000 C   0  0
   26.8947  -20.8555    0.0000 C   0  0
   20.7996  -18.7419    0.0000 O   0  0
   20.7996  -15.9430    0.0000 O   0  0
   28.0950  -20.1354    0.0000 C   0  0
   26.8656  -22.2491    0.0000 C   0  0
   19.5875  -18.0452    0.0000 C   0  0
   19.5875  -16.6398    0.0000 C   0  0
   29.3188  -20.8206    0.0000 C   0  0
   28.0893  -22.9343    0.0000 C   0  0
   29.3596  -22.2199    0.0000 C   0  0
   30.4783  -20.1002    0.0000 O   0  0
   30.5134  -22.9049    0.0000 O   0  0
   31.6800  -20.7586    0.0000 C   0  0
   31.7371  -22.1981    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  8 11  1  0
  9 10  2  0
 20 21  2  0
 22 24  1  0
 23 25  1  0
M  END
> <Source_Id>
C06533
D07425
DB01113

> <Synonyms>
Papaverine
Papaverine (BAN)
 Mesotina (TN)
Papaverine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Papaverine

> <Canonical_Smiles>
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

> <MMDid>
4083

> <Molecular_Formula>
C20H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.147059

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    0.2897   -0.3621    0.0000 C   0  0  1  0  0  0
    0.2897    0.4586    0.0000 C   0  0
   -0.4241   -0.7655    0.0000 C   0  0  1  0  0  0
    0.9966   -0.7759    0.0000 C   0  0  2  0  0  0
    1.0000    0.0552    0.0000 C   0  0
   -0.4276    0.8690    0.0000 C   0  0
    1.0035    0.8690    0.0000 C   0  0
   -1.0517    0.0759    0.0000 O   0  0
   -0.4310   -1.5862    0.0000 C   0  0  2  0  0  0
    1.7103   -0.3690    0.0000 C   0  0  1  0  0  0
    0.9897   -1.5966    0.0000 C   0  0
    2.4138    0.0448    0.0000 C   0  0
   -0.4276    1.6931    0.0000 C   0  0
    1.7138    0.4552    0.0000 C   0  0
    1.0035    1.6931    0.0000 C   0  0
    0.2759   -2.0000    0.0000 C   0  0
   -1.1483   -1.9931    0.0000 O   0  0
    2.4241   -0.7828    0.0000 N   0  0
    0.2897    2.1069    0.0000 C   0  0
   -1.1414    2.1069    0.0000 O   0  0
   -1.8586   -1.5759    0.0000 C   0  0
    3.2138   -0.5655    0.0000 C   0  0
   -1.8552    1.6931    0.0000 C   0  0
   -2.5759   -1.9828    0.0000 C   0  0
   -1.8517   -0.7517    0.0000 O   0  0
   -2.5690    2.1069    0.0000 C   0  0
   -1.8552    0.8690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  9 16  1  0
  9 17  1  6
 10 18  1  1
 13 19  1  0
 13 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 23 27  2  0
  6  8  1  0
 10 14  1  0
 11 16  2  0
 12 18  1  0
 15 19  2  0
M  END
> <Source_Id>
C06534
DB01452

> <Synonyms>
Heroin
 Diamorphine
Heroin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Heroin

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(OC(=O)C)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C)c35

> <MMDid>
4084

> <Molecular_Formula>
C21H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.157624

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   36.6800  -17.4300    0.0000 C   0  0  1  0  0  0
   35.4200  -17.8500    0.0000 C   0  0
   37.5200  -18.5500    0.0000 C   0  0  1  0  0  0
   37.5200  -16.2400    0.0000 C   0  0
   35.8400  -16.3100    0.0000 C   0  0
   35.4200  -19.2500    0.0000 C   0  0
   34.1600  -17.1500    0.0000 C   0  0
   36.6800  -19.6700    0.0000 N   0  0
   38.8500  -18.1300    0.0000 N   0  0
   38.8500  -16.6600    0.0000 C   0  0
   34.1600  -19.9500    0.0000 C   0  0
   32.9700  -17.8500    0.0000 C   0  0
   37.1000  -21.0000    0.0000 C   0  0
   32.9700  -19.2500    0.0000 C   0  0
   31.7800  -17.1500    0.0000 O   0  0
   30.5900  -17.8500    0.0000 C   0  0
   29.4000  -17.1500    0.0000 N   0  0
   30.5900  -19.2500    0.0000 O   0  0
   28.1400  -17.8500    0.0000 C   0  0
   39.9700  -18.9000    0.0000 C   0  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
  6  8  1  0
  9 10  1  0
 12 14  2  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  6
  3  9  1  0
  4 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
  9 20  1  0
M  END
> <Source_Id>
C06535
DB00981

> <Synonyms>
Physostigmine
Physostigmine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Physostigmine

> <Canonical_Smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1

> <MMDid>
4085

> <Molecular_Formula>
C15H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.163377

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    0.5483   -0.5345    0.0000 C   0  0
   -0.2310   -0.2828    0.0000 C   0  0
    1.0379    0.1276    0.0000 C   0  0
    0.8793   -1.2897    0.0000 C   0  0
   -0.2276    0.5414    0.0000 C   0  0
   -0.9379   -0.6966    0.0000 C   0  0
    0.5552    0.7897    0.0000 N   0  0
    1.8552    0.0345    0.0000 C   0  0
    1.6965   -1.3793    0.0000 C   0  0
   -0.9379    0.9552    0.0000 C   0  0
   -1.6552   -0.2828    0.0000 C   0  0
    2.1862   -0.7172    0.0000 N   0  0
    2.3448    0.7000    0.0000 C   0  0
   -1.6552    0.5414    0.0000 C   0  0
   -2.3690    0.9552    0.0000 O   0  0
   -3.0862    0.5414    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  2  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
  5  7  1  0
  9 12  1  0
 11 14  2  0
M  END
> <Source_Id>
C06536

> <Synonyms>
Harmaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Harmaline

> <Canonical_Smiles>
COc1ccc2c3CCN=C(C)c3[nH]c2c1

> <MMDid>
4086

> <Molecular_Formula>
C13H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.110613

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   -0.4379   -0.2483    0.0000 C   0  0
    0.3448   -0.5000    0.0000 C   0  0
   -0.4345    0.5759    0.0000 C   0  0
   -1.1448   -0.6621    0.0000 C   0  0
    0.8310    0.1621    0.0000 C   0  0
    0.6759   -1.2517    0.0000 C   0  0
    0.3517    0.8276    0.0000 N   0  0
   -1.1448    0.9897    0.0000 C   0  0
   -1.8621   -0.2483    0.0000 C   0  0
    1.6483    0.0724    0.0000 C   0  0
    1.4931   -1.3448    0.0000 C   0  0
   -1.8621    0.5759    0.0000 C   0  0
    1.9793   -0.6828    0.0000 N   0  0
    2.1379    0.7379    0.0000 C   0  0
   -2.5759    0.9897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
  5  7  1  0
  9 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C06537

> <Synonyms>
Harmalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Harmalol

> <Canonical_Smiles>
Cc1nccc2c3ccc(O)cc3[nH]c12

> <MMDid>
4087

> <Molecular_Formula>
C12H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.079313

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    0.5483   -0.5345    0.0000 C   0  0
   -0.2310   -0.2828    0.0000 C   0  0
    1.0379    0.1276    0.0000 C   0  0
    0.8793   -1.2897    0.0000 C   0  0
   -0.2276    0.5414    0.0000 C   0  0
   -0.9379   -0.6966    0.0000 C   0  0
    0.5552    0.7897    0.0000 N   0  0
    1.8552    0.0345    0.0000 C   0  0
    1.6965   -1.3793    0.0000 C   0  0
   -0.9379    0.9552    0.0000 C   0  0
   -1.6552   -0.2828    0.0000 C   0  0
    2.1862   -0.7172    0.0000 N   0  0
    2.3448    0.7000    0.0000 C   0  0
   -1.6552    0.5414    0.0000 C   0  0
   -2.3690    0.9552    0.0000 O   0  0
   -3.0862    0.5414    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  8 12  2  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
  5  7  1  0
  9 12  1  0
 11 14  2  0
M  END
> <Source_Id>
C06538

> <Synonyms>
Harmine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Harmine

> <Canonical_Smiles>
COc1ccc2c(c1)[nH]c3c(C)nccc23

> <MMDid>
4088

> <Molecular_Formula>
C13H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.094963

$$$$

  SciTegic01210910582D

 44 49  0  0  1  0            999 V2000
   20.0792  -18.5629    0.0000 C   0  0
   18.7936  -18.9840    0.0000 C   0  0
   20.9037  -19.6439    0.0000 C   0  0
   20.6487  -17.2744    0.0000 C   0  0
   18.7267  -20.4027    0.0000 C   0  0
   17.4984  -18.2817    0.0000 C   0  0
   20.0596  -20.8532    0.0000 N   0  0
   22.0603  -17.2723    0.0000 C   0  0
   17.5057  -21.1108    0.0000 C   0  0
   16.2812  -18.9945    0.0000 C   0  0
   16.2853  -20.4049    0.0000 C   0  0
   22.8897  -18.3497    0.0000 N   0  0
   22.2977  -19.7028    0.0000 C   0  0  2  0  0  0
   23.1127  -20.7867    0.0000 C   0  0
   24.2966  -18.3616    0.0000 C   0  0
   25.1117  -19.3045    0.0000 C   0  0  2  0  0  0
   24.5200  -20.7943    0.0000 C   0  0  1  0  0  0
   25.3315  -21.7346    0.0000 C   0  0  1  0  0  0
   26.7344  -21.6787    0.0000 C   0  0  2  0  0  0
   27.3259  -20.3293    0.0000 C   0  0  1  0  0  0
   26.5147  -19.3184    0.0000 C   0  0
   15.0687  -21.1091    0.0000 O   0  0
   24.7409  -23.0103    0.0000 C   0  0
   28.7261  -20.3436    0.0000 O   0  0
   23.3411  -22.9960    0.0000 O   0  0
   25.5506  -24.1596    0.0000 O   0  0
   29.2919  -18.8523    0.0000 C   0  0
   27.5439  -22.7570    0.0000 O   0  0
   28.9440  -22.7703    0.0000 C   0  0
   24.9603  -25.4352    0.0000 C   0  0
   13.8506  -20.4075    0.0000 C   0  0
   30.6901  -18.8581    0.0000 C   0  0
   28.5315  -17.7961    0.0000 O   0  0
   31.4656  -20.0696    0.0000 C   0  0
   32.8633  -20.0755    0.0000 C   0  0
   33.5067  -18.8330    0.0000 C   0  0
   32.7311  -17.6215    0.0000 C   0  0
   31.3334  -17.6157    0.0000 C   0  0
   33.4050  -16.3959    0.0000 O   0  0
   34.9122  -18.8386    0.0000 O   0  0
   33.5944  -21.2833    0.0000 O   0  0
   34.9830  -21.2544    0.0000 C   0  0
   35.5640  -17.5100    0.0000 C   0  0
   34.7732  -16.3668    0.0000 C   0  0
 16 21  1  1
  6 10  1  0
 11 22  1  0
  9 11  1  0
 18 23  1  1
  5  7  1  0
 20 24  1  1
  8 12  1  0
 23 25  2  0
 10 11  2  0
 23 26  1  0
 24 27  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
 19 28  1  6
 12 13  1  0
 28 29  1  0
 13 14  1  6
 17 14  1  1
 16 15  1  0
 15 12  1  0
 26 30  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3 13  1  0
  4  8  1  0
  5  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 31  1  0
 27 32  1  0
 27 33  2  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 32 38  1  0
 37 39  1  0
 36 40  1  0
 35 41  1  0
 41 42  1  0
 40 43  1  0
 39 44  1  0
M  END
> <Source_Id>
C06539
DB00206

> <Synonyms>
Reserpine
Reserpine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Reserpine

> <Canonical_Smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <MMDid>
4089

> <Molecular_Formula>
C33H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.273383

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
   19.0369  -18.0842    0.0000 C   0  0
   17.6804  -18.5056    0.0000 C   0  0
   19.8619  -19.2360    0.0000 C   0  0
   19.6067  -16.7949    0.0000 C   0  0
   17.6835  -19.9252    0.0000 C   0  0
   16.4545  -17.8029    0.0000 C   0  0
   19.0173  -20.3760    0.0000 N   0  0
   21.0192  -16.7928    0.0000 C   0  0
   16.4618  -20.6337    0.0000 C   0  0
   15.2365  -18.5161    0.0000 C   0  0
   15.2406  -19.9274    0.0000 C   0  0
   21.8491  -17.8709    0.0000 N   0  0
   21.2567  -19.2248    0.0000 C   0  0  2  0  0  0
   22.0723  -20.3094    0.0000 C   0  0
   23.2569  -17.8828    0.0000 C   0  0
   24.0725  -18.8263    0.0000 C   0  0  2  0  0  0
   23.4804  -20.3170    0.0000 C   0  0  1  0  0  0
   24.2924  -21.2579    0.0000 C   0  0  1  0  0  0
   25.6962  -21.2720    0.0000 C   0  0  2  0  0  0
   26.2881  -19.8517    0.0000 C   0  0  1  0  0  0
   25.4764  -18.8402    0.0000 C   0  0
   14.0232  -20.6320    0.0000 O   0  0
   23.7015  -22.5344    0.0000 C   0  0
   27.6891  -19.8660    0.0000 O   0  0
   22.3008  -22.5201    0.0000 O   0  0
   24.5117  -23.6844    0.0000 O   0  0
   28.2553  -18.4439    0.0000 C   0  0
   26.5062  -22.2809    0.0000 O   0  0
   27.9072  -22.2942    0.0000 C   0  0
   23.9210  -24.9608    0.0000 C   0  0
   12.8044  -19.9300    0.0000 C   0  0
   29.6544  -18.3796    0.0000 C   0  0
   27.4944  -17.3170    0.0000 O   0  0
   30.3665  -19.6954    0.0000 C   0  0
   31.7740  -19.7017    0.0000 C   0  0
   32.4544  -20.9617    0.0000 C   0  0
   33.8541  -20.8976    0.0000 C   0  0
   34.5591  -19.6882    0.0000 C   0  0
   33.8785  -18.4983    0.0000 C   0  0
   32.4788  -18.4924    0.0000 C   0  0
   34.5978  -22.1260    0.0000 O   0  0
   35.9732  -22.0972    0.0000 C   0  0
   35.9732  -19.6943    0.0000 O   0  0
   36.6898  -18.4659    0.0000 C   0  0
   34.5909  -17.2765    0.0000 O   0  0
   35.9734  -17.2826    0.0000 C   0  0
 16 21  1  1
  6 10  1  0
 11 22  1  0
  9 11  1  0
 18 23  1  1
  5  7  1  0
 20 24  1  1
  8 12  1  0
 23 25  2  0
 10 11  2  0
 23 26  1  0
 24 27  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
 19 28  1  6
 12 13  1  0
 28 29  1  0
 13 14  1  6
 17 14  1  1
 16 15  1  0
 15 12  1  0
 26 30  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3 13  1  0
  4  8  1  0
  5  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 31  1  0
 27 32  1  0
 27 33  2  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 35 40  1  0
 37 41  1  0
 41 42  1  0
 38 43  1  0
 43 44  1  0
 39 45  1  0
 45 46  1  0
M  END
> <Source_Id>
C06540

> <Synonyms>
Rescinnamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rescinnamine

> <Canonical_Smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6

> <MMDid>
4090

> <Molecular_Formula>
C35H42N2O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.289033

$$$$

  SciTegic01210910582D

 42 47  0  0  1  0            999 V2000
   -2.2241    0.1448    0.0000 C   0  0  2  0  0  0
   -3.0414    0.0621    0.0000 C   0  0
   -1.8793    0.8931    0.0000 N   0  0
   -1.7483   -0.5276    0.0000 C   0  0
   -3.5207    0.7345    0.0000 C   0  0
   -3.5276   -0.6034    0.0000 N   0  0
   -1.0621    0.9690    0.0000 C   0  0
   -2.3586    1.5621    0.0000 C   0  0
   -0.9310   -0.4483    0.0000 C   0  0  1  0  0  0
   -4.3069    0.4828    0.0000 C   0  0
   -3.1793    1.4828    0.0000 C   0  0
   -4.3103   -0.3448    0.0000 C   0  0
   -0.5862    0.2966    0.0000 C   0  0  2  0  0  0
   -0.4621   -1.1172    0.0000 C   0  0  1  0  0  0
   -5.0207    0.8931    0.0000 C   0  0
   -5.0207   -0.7552    0.0000 C   0  0
    0.2310    0.3690    0.0000 C   0  0
    0.3552   -1.0448    0.0000 C   0  0  2  0  0  0
   -0.8069   -1.8655    0.0000 C   0  0
   -5.7379    0.4828    0.0000 C   0  0
   -5.7379   -0.3448    0.0000 C   0  0
    0.7000   -0.3034    0.0000 C   0  0  2  0  0  0
    0.8310   -1.7207    0.0000 O   0  0
   -0.3345   -2.5414    0.0000 O   0  0
   -1.6310   -1.9379    0.0000 O   0  0
    1.5241   -0.2310    0.0000 O   0  0
    0.4828   -2.4690    0.0000 C   0  0
   -0.6828   -3.2897    0.0000 C   0  0
    1.8724    0.5172    0.0000 C   0  0
    2.6931    0.5897    0.0000 C   0  0
    1.3966    1.1931    0.0000 O   0  0
    3.1655   -0.0828    0.0000 C   0  0
    3.0379    1.3414    0.0000 C   0  0
    3.9862   -0.0103    0.0000 C   0  0
    3.8621    1.4138    0.0000 C   0  0
    4.3345    0.7379    0.0000 C   0  0
    4.4621   -0.6862    0.0000 O   0  0
    4.2069    2.1621    0.0000 O   0  0
    5.1552    0.8103    0.0000 O   0  0
    5.2828   -0.6103    0.0000 C   0  0
    5.0310    2.2345    0.0000 C   0  0
    5.5035    1.5586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  1
  5 10  1  0
  5 11  1  0
  6 12  1  0
 13  7  1  1
  9 14  1  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  6
 19 24  1  0
 19 25  2  0
 22 26  1  1
 23 27  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 30 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
  8 11  1  0
  9 13  1  0
 10 12  1  0
 18 22  1  0
 20 21  2  0
 35 36  1  0
M  END
> <Source_Id>
C06541
DB01089

> <Synonyms>
Deserpidine
Deserpidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Deserpidine

> <Canonical_Smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <MMDid>
4091

> <Molecular_Formula>
C32H38N2O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.262818

$$$$

  SciTegic01210910582D

 24 29  0  0  1  0            999 V2000
   21.7700  -18.9700    0.0000 C   0  0
   21.7700  -20.3700    0.0000 C   0  0
   22.9824  -21.0700    0.0000 C   0  0
   24.1949  -20.3700    0.0000 C   0  0
   24.1949  -18.9700    0.0000 C   0  0
   22.9824  -18.2700    0.0000 C   0  0
   25.5264  -20.8026    0.0000 N   0  0
   26.3493  -19.6700    0.0000 C   0  0  2  0  0  0
   25.5264  -18.5374    0.0000 C   0  0  1  0  0  0
   27.7416  -19.5237    0.0000 C   0  0  1  0  0  0
   28.3110  -18.2447    0.0000 N   0  0
   27.4881  -17.1121    0.0000 C   0  0  1  0  0  0
   26.0958  -17.2584    0.0000 C   0  0
   29.0206  -20.0931    0.0000 C   0  0
   29.5900  -18.8141    0.0000 C   0  0  1  0  0  0
   30.9294  -18.5851    0.0000 C   0  0  1  0  0  0
   29.6505  -18.0157    0.0000 C   0  0  1  0  0  0
   32.3294  -18.5851    0.0000 C   0  0
   28.2829  -15.2381    0.0000 C   0  0
   30.9032  -17.3090    0.0000 O   0  0
   25.5264  -15.2474    0.0000 C   0  0  1  0  0  0
   25.5264  -22.2026    0.0000 C   0  0
   24.5530  -14.2771    0.0000 O   0  0
   33.0473  -19.8282    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  8  7  1  6
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  6
 10 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 17  1  0
 16 18  1  1
 12 19  1  1
 15 19  1  6
 17 20  1  6
  9 21  1  0
 21 19  1  0
  7 22  1  0
 21 23  1  6
 18 24  1  0
M  END
> <Source_Id>
C06542
DB01426

> <Synonyms>
Ajmaline
Ajmaline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ajmaline

> <Canonical_Smiles>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]46C[C@@H](C2[C@H]6O)N3[C@@H]1O

> <MMDid>
4092

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
   18.2518  -18.9445    0.0000 C   0  0
   18.2422  -20.5469    0.0000 C   0  0  1  0  0  0
   17.5534  -19.3348    0.0000 C   0  0
   17.5465  -20.1393    0.0000 C   0  0  2  0  0  0
   18.2422  -21.3480    0.0000 C   0  0
   16.8482  -20.5400    0.0000 C   0  0  2  0  0  0
   17.5397  -21.7493    0.0000 C   0  0
   16.8413  -21.3445    0.0000 C   0  0
   16.1566  -20.1359    0.0000 C   0  0
   16.1566  -21.7493    0.0000 C   0  0
   15.4547  -20.5400    0.0000 C   0  0
   15.4547  -21.3445    0.0000 C   0  0  2  0  0  0
   14.7556  -21.7493    0.0000 O   0  0
   18.9414  -19.3455    0.0000 C   0  0  1  0  0  0
   18.9337  -20.1497    0.0000 C   0  0  1  0  0  0
   20.3261  -20.1630    0.0000 C   0  0
   19.6434  -18.9507    0.0000 C   0  0  2  0  0  0
   20.3331  -19.3590    0.0000 C   0  0  1  0  0  0
   19.6375  -18.1542    0.0000 C   0  0  1  0  0  0
   21.0208  -18.1708    0.0000 C   0  0  2  0  0  0
   21.0248  -18.9664    0.0000 N   0  0
   21.7119  -19.3586    0.0000 C   0  0
   22.3949  -18.9594    0.0000 C   0  0  2  0  0  0
   22.3909  -18.1639    0.0000 C   0  0
   21.7039  -17.7717    0.0000 C   0  0
   16.8417  -19.7458    0.0000 C   0  0
   18.9333  -18.5500    0.0000 C   0  0
   19.0763  -17.5945    0.0000 C   0  0
   23.0864  -19.3518    0.0000 C   0  0
 17 14  1  1
 15 16  1  1
 17 18  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
 17 19  1  0
 18 21  1  0
 19 20  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  1
 10 12  1  0
  6 26  1  1
 12 13  1  1
  4  3  1  1
 14 27  1  1
  7  8  2  0
 19 28  1  6
 11 12  1  0
 14  1  1  0
 23 29  1  6
 15  2  1  0
 14 15  1  0
 18 16  1  1
M  END
> <Source_Id>
C06543
HMDB03236
LMST01150007

> <Synonyms>
Solanidine
Solanidine
LMST01150007

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Solanidine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1

> <MMDid>
4093

> <Molecular_Formula>
C27H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.334464

$$$$

  SciTegic01210910582D

 48 55  0  0  1  0            999 V2000
    0.4621   -0.2586    0.0000 C   0  0  1  0  0  0
    0.9207   -0.8931    0.0000 C   0  0
   -0.3172   -0.3379    0.0000 C   0  0
    0.9207    0.3793    0.0000 C   0  0
   -0.9552   -1.7724    0.0000 O   0  0
    1.6690   -0.6483    0.0000 C   0  0  1  0  0  0
    0.6034   -1.6069    0.0000 C   0  0
   -0.6414   -1.0586    0.0000 C   0  0
   -0.7828    0.2966    0.0000 C   0  0
   -0.0034    0.3793    0.0000 C   0  0
    1.6690    0.1310    0.0000 C   0  0  2  0  0  0
   -1.4138   -1.1379    0.0000 C   0  0  1  0  0  0
    2.3483   -1.0414    0.0000 C   0  0
    1.5862   -1.4310    0.0000 O   0  0
   -0.1793   -1.6931    0.0000 C   0  0
   -1.5621    0.2069    0.0000 C   0  0
    2.3483    0.5310    0.0000 C   0  0
    1.5862    0.9103    0.0000 O   0  0
   -1.8759   -0.5034    0.0000 C   0  0
   -1.7276   -1.8552    0.0000 O   0  0
    3.0207   -0.6483    0.0000 C   0  0  1  0  0  0
    3.0207    0.1310    0.0000 C   0  0  2  0  0  0
    2.3483    1.3035    0.0000 C   0  0
   -2.6586   -0.5828    0.0000 O   0  0
    3.9172   -1.3310    0.0000 O   0  0
    3.7000    0.5310    0.0000 C   0  0  2  0  0  0
    3.7138   -0.4759    0.0000 O   0  0
    3.0207    1.6965    0.0000 N   0  0
   -3.1172    0.0448    0.0000 C   0  0
    3.7000    1.3035    0.0000 C   0  0
    4.7724    1.0621    0.0000 C   0  0
    4.5276    0.0897    0.0000 O   0  0
    3.0207    2.4862    0.0000 C   0  0
   -3.8931   -0.0310    0.0000 C   0  0
   -2.8000    0.7621    0.0000 O   0  0
    4.3862    1.6965    0.0000 C   0  0
    3.7000    2.8690    0.0000 C   0  0
   -4.2207   -0.7483    0.0000 C   0  0
   -4.3586    0.6000    0.0000 C   0  0
    4.3862    2.4862    0.0000 C   0  0
    3.7000    3.6621    0.0000 C   0  0
   -4.9931   -0.8310    0.0000 C   0  0
   -5.1379    0.5241    0.0000 C   0  0
   -5.4552   -0.1931    0.0000 C   0  0
   -5.3103   -1.5414    0.0000 O   0  0
   -6.2345   -0.2793    0.0000 O   0  0
   -4.8552   -2.1828    0.0000 C   0  0
   -6.5552   -0.9966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
 12  5  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  1  6
 12 19  1  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  1  6
 23 28  1  0
 24 29  1  0
 26 30  1  0
 26 31  1  0
 26 32  1  1
 28 33  1  0
 29 34  1  0
 29 35  2  0
 30 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  2  0
 36 40  1  0
 37 41  1  0
 38 42  2  0
 39 43  1  0
 42 44  1  0
 42 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
  6 11  1  0
  8 12  1  0
  8 15  1  0
 16 19  1  0
 21 22  1  0
 28 30  1  0
 37 40  1  0
 43 44  2  0
M  END
> <Source_Id>
C06544

> <Synonyms>
Veratridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Veratridine

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)OC2CCC3(C)C4CCC5[C@]6(O)C[C@H](O)[C@@]7(O)C(CN8CC(C)CCC8[C@@]7(C)O)[C@]6(O)C[C@]35O[C@]24O

> <MMDid>
4094

> <Molecular_Formula>
C36H51NO11

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.346214

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    1.3448    0.7483    0.0000 C   0  0  1  0  0  0
    1.3345   -0.0793    0.0000 C   0  0  2  0  0  0
    2.1310    0.9897    0.0000 C   0  0  2  0  0  0
    0.6345    1.1655    0.0000 C   0  0
    0.8724    1.4241    0.0000 C   0  0
    0.6207   -0.4793    0.0000 C   0  0  1  0  0  0
    2.1172   -0.3448    0.0000 C   0  0
    2.6103    0.3207    0.0000 C   0  0
    2.1448    1.8138    0.0000 C   0  0  1  0  0  0
   -0.0828    0.7621    0.0000 C   0  0
    1.3655    2.0828    0.0000 N   0  0
   -0.0897   -0.0621    0.0000 C   0  0  2  0  0  0
    0.6207   -1.3035    0.0000 C   0  0
    2.8207    2.2897    0.0000 C   0  0
    1.1241    2.8724    0.0000 C   0  0
   -0.8034   -0.4724    0.0000 C   0  0  2  0  0  0
   -0.0966   -1.7138    0.0000 C   0  0
   -0.8069   -1.2966    0.0000 C   0  0
   -1.5172   -0.0586    0.0000 C   0  0
   -0.8103    0.3517    0.0000 C   0  0
   -1.5172   -1.7103    0.0000 C   0  0
   -2.2310   -0.4724    0.0000 C   0  0
   -2.2310   -1.2966    0.0000 C   0  0  2  0  0  0
   -2.9483   -1.7103    0.0000 N   0  0
   -3.6621   -1.2966    0.0000 C   0  0
   -2.9517   -2.5345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  9 14  1  1
 11 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  1
 18 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  1
 24 25  1  0
 24 26  1  0
  7  8  1  0
  9 11  1  0
 12 10  1  1
 17 18  2  0
 22 23  1  0
M  END
> <Source_Id>
C06545

> <Synonyms>
Conessine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Conessine

> <Canonical_Smiles>
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C

> <MMDid>
4095

> <Molecular_Formula>
C24H40N2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.319148

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.7621   -0.2207    0.0000 C   0  0
    0.0483   -0.6310    0.0000 C   0  0
    0.7621    0.6034    0.0000 C   0  0
    1.4759   -0.6310    0.0000 O   0  0
   -0.6690   -0.2207    0.0000 C   0  0
    0.0483   -1.4586    0.0000 O   0  0
    0.0483    1.0172    0.0000 C   0  0
    1.4759    1.0172    0.0000 O   0  0
    1.4759   -1.4586    0.0000 C   0  0
   -0.6690    0.6034    0.0000 C   0  0
   -0.6655   -1.8724    0.0000 C   0  0
    2.1897    0.6034    0.0000 C   0  0
   -1.3828    1.0172    0.0000 C   0  0
   -2.0966    0.6069    0.0000 C   0  0
   -2.8103    1.0172    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
  7 10  1  0
M  END
> <Source_Id>
C06546

> <Synonyms>
Mescaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mescaline

> <Canonical_Smiles>
COc1cc(CCN)cc(OC)c1OC

> <MMDid>
4096

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   -0.4138    0.0000    0.0000 C   0  0
    0.4138    0.0000    0.0000 C   0  0
  1  2  2  0
M  END
> <Source_Id>
C06547
ETHYLENE-CMPD

> <Synonyms>
Ethylene
ethylene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ethylene

> <Canonical_Smiles>
C=C

> <MMDid>
4097

> <Molecular_Formula>
C2H4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
28.0313

$$$$

  SciTegic01210910582D

  3  3  0  0  0  0            999 V2000
   30.5947  -16.2232    0.0000 C   0  0
   31.9912  -16.2232    0.0000 C   0  0
   31.2842  -15.0078    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  3  1  0
M  END
> <Source_Id>
C06548
D03474

> <Synonyms>
Ethylene oxide
Ethylene oxide

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethylene oxide

> <Canonical_Smiles>
C1CO1

> <MMDid>
4098

> <Molecular_Formula>
C2H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.026215

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.7862   -0.2138    0.0000 As  0  0
    0.2897   -0.2103    0.0000 C   0  0
   -1.6655   -0.2103    0.0000 O   0  0
   -0.7862   -1.0035    0.0000 O   0  0
   -0.7862    0.6103    0.0000 O   0  0
    1.0069    0.2034    0.0000 C   0  0
    1.7207   -0.2103    0.0000 O   0  0
    1.0069    1.0276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C06550
CPD-762

> <Synonyms>
Arsonoacetate
arsonoacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Arsonoacetate

> <Canonical_Smiles>
OC(=O)C[As](=O)(O)O

> <MMDid>
4099

> <Molecular_Formula>
C2H5AsO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.9352964

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.5621   -0.2655    0.0000 C   0  0
   -0.1517   -0.6793    0.0000 N   0  0
    0.5621    0.5586    0.0000 N   0  0
    1.2759   -0.6759    0.0000 N   0  0
   -0.8690   -0.2655    0.0000 C   0  0
   -0.1517    0.9724    0.0000 C   0  0
    1.9897   -0.2655    0.0000 C   0  0
   -0.8690    0.5586    0.0000 N   0  0
   -1.5828   -0.6793    0.0000 N   0  0
   -0.1517    1.7966    0.0000 Cl  0  0
    2.7034   -0.6759    0.0000 C   0  0
    1.9897    0.5621    0.0000 C   0  0
   -2.2966   -0.2655    0.0000 C   0  0
   -3.0103   -0.6793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 13 14  1  0
  6  8  1  0
M  END
> <Source_Id>
C06551
ATRAZINE

> <Synonyms>
Atrazine
atrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Atrazine

> <Canonical_Smiles>
CCNc1nc(Cl)nc(NC(C)C)n1

> <MMDid>
4100

> <Molecular_Formula>
C8H14ClN5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.09377271

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.5621   -0.2655    0.0000 C   0  0
   -0.1517   -0.6793    0.0000 N   0  0
    0.5621    0.5586    0.0000 N   0  0
    1.2759   -0.6759    0.0000 N   0  0
   -0.8690   -0.2655    0.0000 C   0  0
   -0.1517    0.9724    0.0000 C   0  0
    1.9897   -0.2655    0.0000 C   0  0
   -0.8690    0.5586    0.0000 N   0  0
   -1.5828   -0.6793    0.0000 N   0  0
   -0.1517    1.7966    0.0000 O   0  0
    2.7034   -0.6759    0.0000 C   0  0
    1.9897    0.5621    0.0000 C   0  0
   -2.2966   -0.2655    0.0000 C   0  0
   -3.0103   -0.6793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 13 14  1  0
  6  8  1  0
M  END
> <Source_Id>
C06552
HYDROXYATRAZINE

> <Synonyms>
Hydroxyatrazine
 4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine
hydroxyatrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hydroxyatrazine

> <Canonical_Smiles>
CCNc1nc(O)nc(NC(C)C)n1

> <MMDid>
4101

> <Molecular_Formula>
C8H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.12766

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0
   -0.1207    0.4828    0.0000 N   0  0
    0.5966   -0.7552    0.0000 N   0  0
   -0.8345   -0.7552    0.0000 N   0  0
    0.5966    0.8931    0.0000 C   0  0
    1.3103   -0.3448    0.0000 C   0  0
   -1.5483   -0.3448    0.0000 C   0  0
    1.3103    0.4828    0.0000 N   0  0
    0.5966    1.7207    0.0000 O   0  0
    2.0241   -0.7552    0.0000 O   0  0
   -2.2621   -0.7586    0.0000 C   0  0
   -1.5483    0.4793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  6  8  1  0
M  END
> <Source_Id>
C06553
N-ISOPROPYLAMMELIDE

> <Synonyms>
N-Isopropylammelide
N-isopropylammelide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Isopropylammelide

> <Canonical_Smiles>
CC(C)Nc1nc(O)nc(O)n1

> <MMDid>
4102

> <Molecular_Formula>
C6H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.080376

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0
   -0.7138    0.4138    0.0000 N   0  0
    0.0000   -0.8241    0.0000 N   0  0
   -1.4276   -0.8241    0.0000 O   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
    0.0034    1.6483    0.0000 O   0  0
    1.4276   -0.8241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C06554
CYANURIC-ACID

> <Synonyms>
Cyanuric acid
cyanurate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyanuric acid

> <Canonical_Smiles>
Oc1nc(O)nc(O)n1

> <MMDid>
4103

> <Molecular_Formula>
C3H3N3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.017442

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.7138   -0.0586    0.0000 C   0  0
    0.0034   -0.4724    0.0000 N   0  0
   -0.7138    0.7655    0.0000 N   0  0
   -1.4276   -0.4724    0.0000 O   0  0
    0.7138   -0.0586    0.0000 C   0  0
    0.7138    0.7655    0.0000 N   0  0
    1.4276   -0.4724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C06555
CPD-809

> <Synonyms>
Biuret
biuret

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Biuret

> <Canonical_Smiles>
NC(=O)NC(=O)N

> <MMDid>
4104

> <Molecular_Formula>
C2H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.038177

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.2586   -0.3000    0.0000 C   0  0
    0.4552   -0.7138    0.0000 N   0  0
   -0.2586    0.5241    0.0000 N   0  0
   -0.9759   -0.7138    0.0000 N   0  0
    1.1690   -0.3000    0.0000 C   0  0
    0.4552    0.9379    0.0000 C   0  0
   -1.6897   -0.3000    0.0000 C   0  0
    1.1690    0.5241    0.0000 N   0  0
    1.8828   -0.7103    0.0000 N   0  0
    0.4586    1.7621    0.0000 Cl  0  0
   -2.4035   -0.7138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C06556
CPD-805

> <Synonyms>
Deisopropylatrazine
deisopropylatrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Deisopropylatrazine

> <Canonical_Smiles>
CCNc1nc(N)nc(Cl)n1

> <MMDid>
4105

> <Molecular_Formula>
C5H8ClN5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.04682271

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.2586   -0.3000    0.0000 C   0  0
   -0.4517   -0.7138    0.0000 N   0  0
    0.2586    0.5241    0.0000 N   0  0
    0.9724   -0.7138    0.0000 N   0  0
   -1.1690   -0.3000    0.0000 C   0  0
   -0.4517    0.9379    0.0000 C   0  0
    1.6862   -0.3000    0.0000 C   0  0
   -1.1690    0.5241    0.0000 N   0  0
   -1.8828   -0.7138    0.0000 N   0  0
   -0.4517    1.7621    0.0000 O   0  0
    2.4035   -0.7103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C06557
CPD-808
CPD-806

> <Synonyms>
Deisopropylhydroxyatrazine
deethylhydroxyatrazine
N-ethylammeline

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Deisopropylhydroxyatrazine

> <Canonical_Smiles>
CCNc1nc(N)nc(O)n1

> <MMDid>
4106

> <Molecular_Formula>
C5H9N5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.08071

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.2586   -0.3000    0.0000 C   0  0
   -0.4517   -0.7138    0.0000 N   0  0
    0.2586    0.5241    0.0000 N   0  0
    0.9724   -0.7138    0.0000 N   0  0
   -1.1690   -0.3000    0.0000 C   0  0
   -0.4517    0.9379    0.0000 C   0  0
    1.6862   -0.3000    0.0000 C   0  0
   -1.1690    0.5241    0.0000 N   0  0
   -1.8828   -0.7138    0.0000 O   0  0
   -0.4517    1.7621    0.0000 O   0  0
    2.4035   -0.7103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C06558
CPD-807

> <Synonyms>
2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine
N-ethylammelide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine

> <Canonical_Smiles>
CCNc1nc(O)nc(O)n1

> <MMDid>
4107

> <Molecular_Formula>
C5H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.064726

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.1172   -0.3448    0.0000 C   0  0
   -0.5931   -0.7552    0.0000 N   0  0
    0.1172    0.4793    0.0000 N   0  0
    0.8345   -0.7552    0.0000 N   0  0
   -1.3103   -0.3448    0.0000 C   0  0
   -0.5931    0.8931    0.0000 C   0  0
    1.5483   -0.3414    0.0000 C   0  0
   -1.3103    0.4793    0.0000 N   0  0
   -2.0241   -0.7586    0.0000 N   0  0
   -0.5931    1.7172    0.0000 Cl  0  0
    2.2621   -0.7552    0.0000 C   0  0
    1.5448    0.4828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  6  8  1  0
M  END
> <Source_Id>
C06559
CPD-801

> <Synonyms>
Deethylatrazine
deethylatrazine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Deethylatrazine

> <Canonical_Smiles>
CC(C)Nc1nc(N)nc(Cl)n1

> <MMDid>
4108

> <Molecular_Formula>
C6H10ClN5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.06247271

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 N   0  0
   -0.7138    0.4138    0.0000 N   0  0
   -1.4276   -0.8241    0.0000 N   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
    1.4276   -0.8241    0.0000 N   0  0
    0.0034    1.6483    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  2  0
M  END
> <Source_Id>
C06560

> <Synonyms>
Deisopropyldeethylatrazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deisopropyldeethylatrazine

> <Canonical_Smiles>
Nc1nc(N)nc(Cl)n1

> <MMDid>
4109

> <Molecular_Formula>
C3H4ClN5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.01552271

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   -0.9724   -0.7586    0.0000 C   0  0
   -0.2552   -1.1793    0.0000 C   0  0
   -1.6862   -1.1759    0.0000 C   0  0
   -0.9690    0.0690    0.0000 C   0  0
    0.4621   -0.7655    0.0000 C   0  0
   -0.2586   -2.0035    0.0000 O   0  0
   -2.4069   -0.7586    0.0000 C   0  0
   -1.6828   -2.0000    0.0000 O   0  0
   -1.6862    0.4828    0.0000 C   0  0
   -0.2483    0.4793    0.0000 O   0  0
    0.4655    0.0621    0.0000 C   0  0
   -2.4069    0.0690    0.0000 C   0  0
    1.1862    0.4724    0.0000 C   0  0
   -3.1207    0.4828    0.0000 O   0  0
    1.9000    0.0552    0.0000 C   0  0
    1.1862    1.3000    0.0000 C   0  0
    2.6207    0.4655    0.0000 C   0  0
    1.9069    1.7138    0.0000 C   0  0
    2.6241    1.2931    0.0000 C   0  0
    3.3414    1.7035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  9 12  2  0
 18 19  1  0
M  END
> <Source_Id>
C06561

> <Synonyms>
Isosalipurpol
 Naringenin chalcone
 2',4,4',6'-Tetrahydroxychalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isosalipurpol

> <Canonical_Smiles>
Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1

> <MMDid>
4110

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   21.5886  -15.5690    0.0000 C   0  0  1  0  0  0
   22.8063  -14.8698    0.0000 C   0  0
   20.3767  -14.8581    0.0000 O   0  0
   21.5826  -16.9673    0.0000 C   0  0  2  0  0  0
   22.8063  -13.4714    0.0000 C   0  0
   24.0181  -15.5806    0.0000 C   0  0
   19.1590  -15.5573    0.0000 C   0  0
   20.3651  -17.6606    0.0000 C   0  0
   22.7887  -17.6723    0.0000 O   0  0
   24.0241  -12.7722    0.0000 C   0  0
   25.2359  -14.8814    0.0000 C   0  0
   19.1531  -16.9614    0.0000 C   0  0
   17.9529  -14.8524    0.0000 C   0  0
   25.2359  -13.4773    0.0000 C   0  0
   24.0241  -11.3798    0.0000 O   0  0
   17.9529  -17.6549    0.0000 C   0  0
   16.7409  -15.5573    0.0000 C   0  0
   26.4479  -12.7839    0.0000 O   0  0
   16.7409  -16.9614    0.0000 C   0  0
   17.9529  -19.0532    0.0000 O   0  0
   15.5291  -14.8640    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
  8 12  1  0
 11 14  2  0
 17 19  2  0
M  END
> <Source_Id>
C06562
HMDB02780
LMPK12020001

> <Synonyms>
(+)-Catechin
 D-Catechin
 Cyanidanol
 (2R-trans)- 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
 (2R,3S)-Catechin
 (2R,3S)-(+)-Catechin
 Cianidanol
Catechin
LMPK12020001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Catechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <MMDid>
4111

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.9586    1.0172    0.0000 C   0  0
   -0.9621    0.1897    0.0000 C   0  0
   -0.2448    1.4241    0.0000 O   0  0
   -1.6724    1.4276    0.0000 C   0  0
   -0.2517   -0.2241    0.0000 C   0  0
   -1.6724   -0.2207    0.0000 C   0  0
    0.4690    1.0103    0.0000 C   0  0
   -2.3897    1.0172    0.0000 C   0  0
    0.4655    0.1862    0.0000 C   0  0
   -0.2552   -1.0483    0.0000 O   0  0
   -2.3897    0.1897    0.0000 C   0  0
   -1.6690   -1.0448    0.0000 O   0  0
   -3.1034    1.4276    0.0000 O   0  0
    1.1793   -0.2310    0.0000 C   0  0
    1.1690   -1.0552    0.0000 C   0  0
    1.8897    0.1793    0.0000 C   0  0
    1.8828   -1.4690    0.0000 C   0  0
    2.6034   -0.2345    0.0000 C   0  0
    2.6000   -1.0621    0.0000 C   0  0
    3.3103   -1.4759    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7  9  2  0
  8 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C06563
HMDB03217
CPD-3141
ISOFLAVONE
DB01645

> <Synonyms>
Genistein
 5,7,4'-Trihydroxyisoflavone
Genistein
genistein
isoflavone
Genistein

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Genistein

> <Canonical_Smiles>
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <MMDid>
4112

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    1.4483   -0.3310    0.0000 N   0  0
    1.4483    0.4621    0.0000 C   0  0  1  0  0  0
    2.8276   -0.3379    0.0000 C   0  0  2  0  0  0
    0.6552   -0.3345    0.0000 C   0  0
    0.6552    0.4586    0.0000 C   0  0  1  0  0  0
    2.1345    0.8621    0.0000 S   0  0
    2.8310    0.4586    0.0000 C   0  0
    3.4000   -0.9103    0.0000 C   0  0
    0.0828   -0.8931    0.0000 O   0  0
   -0.1448    0.4655    0.0000 N   0  0
    3.5931    0.2552    0.0000 C   0  0
    3.3828    1.0276    0.0000 C   0  0
    3.1897   -1.7000    0.0000 O   0  0
    4.2172   -0.9103    0.0000 O   0  0
   -0.8517    0.0621    0.0000 C   0  0
   -1.5621    0.4690    0.0000 C   0  0
   -0.8586   -0.7552    0.0000 O   0  0
   -2.2655    0.0621    0.0000 C   0  0
   -2.9690    0.4690    0.0000 C   0  0
   -3.6793    0.0621    0.0000 C   0  0  2  0  0  0
   -4.3828    0.4690    0.0000 C   0  0
   -3.6828   -0.7552    0.0000 N   0  0
   -5.0862    0.0621    0.0000 O   0  0
   -4.3862    1.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 21 23  1  0
 21 24  2  0
  4  5  1  0
  6  7  1  0
M  END
> <Source_Id>
C06564

> <Synonyms>
Penicillin N

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Penicillin N

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4113

> <Molecular_Formula>
C14H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.115108

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    1.7241    0.6690    0.0000 C   0  0  1  0  0  0
    1.7241   -0.1517    0.0000 N   0  0
    0.9034    0.6655    0.0000 C   0  0  1  0  0  0
    2.4345    1.0793    0.0000 S   0  0
    0.9034   -0.1552    0.0000 C   0  0
    2.4310   -0.5621    0.0000 C   0  0
    0.0724    0.6724    0.0000 N   0  0
    3.1414    0.6655    0.0000 C   0  0
    0.1655   -0.5690    0.0000 O   0  0
    3.1414   -0.1552    0.0000 C   0  0
    2.4276   -1.4069    0.0000 C   0  0
   -0.6379    0.2655    0.0000 C   0  0
    3.8724   -0.5724    0.0000 C   0  0
    1.6897   -1.8276    0.0000 O   0  0
    3.1586   -1.8310    0.0000 O   0  0
   -1.3517    0.6759    0.0000 C   0  0
   -0.6414   -0.5621    0.0000 O   0  0
   -2.0655    0.2655    0.0000 C   0  0
   -2.7759    0.6759    0.0000 C   0  0
   -3.4897    0.2655    0.0000 C   0  0  2  0  0  0
   -4.2069    0.6759    0.0000 C   0  0
   -3.4931   -0.5621    0.0000 N   0  0
   -4.9207    0.2690    0.0000 O   0  0
   -4.2103    1.5035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 21 23  1  0
 21 24  2  0
  3  5  1  0
  8 10  1  0
M  END
> <Source_Id>
C06565

> <Synonyms>
Deacetoxycephalosporin C
 DAOC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deacetoxycephalosporin C

> <Canonical_Smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C2=O)C(=O)O

> <MMDid>
4114

> <Molecular_Formula>
C14H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.099458

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    0.9793    0.6276    0.0000 C   0  0  2  0  0  0
    0.1552    0.6276    0.0000 C   0  0  1  0  0  0
    0.9759   -0.1931    0.0000 N   0  0
    1.6862    1.0379    0.0000 S   0  0
    0.1552   -0.1966    0.0000 C   0  0
   -0.6724    0.6276    0.0000 N   0  0
    0.1483    1.4517    0.0000 O   0  0
    1.6862   -0.6000    0.0000 C   0  0
    2.3966    0.6276    0.0000 C   0  0
   -0.5828   -0.6103    0.0000 O   0  0
   -1.3862    0.2172    0.0000 C   0  0
   -0.4448    2.0414    0.0000 C   0  0
    2.3966   -0.1931    0.0000 C   0  0
    1.6793   -1.4483    0.0000 C   0  0
   -2.1000    0.6276    0.0000 C   0  0
   -1.3862   -0.6103    0.0000 O   0  0
    3.1276   -0.6138    0.0000 C   0  0
    0.9448   -1.8690    0.0000 O   0  0
    2.4103   -1.8724    0.0000 O   0  0
   -2.8103    0.2172    0.0000 C   0  0
    3.8379   -0.1966    0.0000 O   0  0
   -3.5241    0.6276    0.0000 C   0  0
    4.5517   -0.6103    0.0000 C   0  0
   -4.2345    0.2172    0.0000 C   0  0  2  0  0  0
    5.2655   -0.1931    0.0000 N   0  0
    4.5483   -1.4345    0.0000 O   0  0
   -4.9483    0.6276    0.0000 C   0  0
   -4.2414   -0.6103    0.0000 N   0  0
   -5.6621    0.2172    0.0000 O   0  0
   -4.9517    1.4517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
 11 15  1  0
 11 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 17 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  1  1
 27 29  1  0
 27 30  2  0
  3  5  1  0
  9 13  1  0
M  END
> <Source_Id>
C06566

> <Synonyms>
Cephamycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephamycin C

> <Canonical_Smiles>
CO[C@]1(NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N

> <MMDid>
4115

> <Molecular_Formula>
C16H22N4O9S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.110752

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    0.9655   -0.3069    0.0000 N   0  0
    0.9690    0.5138    0.0000 C   0  0  1  0  0  0
    1.6759   -0.7138    0.0000 C   0  0
    0.1483   -0.3103    0.0000 C   0  0
    0.1448    0.5138    0.0000 C   0  0  1  0  0  0
    1.6793    0.9276    0.0000 S   0  0
    2.3862   -0.3069    0.0000 C   0  0
    1.6724   -1.5586    0.0000 C   0  0
   -0.5897   -0.7207    0.0000 O   0  0
   -0.6828    0.5207    0.0000 N   0  0
    2.3862    0.5138    0.0000 C   0  0
    3.1172   -0.7276    0.0000 C   0  0
    0.9345   -1.9793    0.0000 O   0  0
    2.4000   -1.9862    0.0000 O   0  0
   -1.4000    0.9310    0.0000 C   0  0
    3.8310   -0.3103    0.0000 O   0  0
   -2.1138    0.5207    0.0000 C   0  0
   -1.4034    1.7552    0.0000 O   0  0
    4.5448   -0.7172    0.0000 C   0  0
   -2.8241    0.9310    0.0000 C   0  0
    5.2586   -0.3000    0.0000 N   0  0
    4.5517   -1.5448    0.0000 O   0  0
   -3.5379    0.5207    0.0000 C   0  0
   -4.2483    0.9310    0.0000 C   0  0  2  0  0  0
   -4.9621    0.5207    0.0000 C   0  0
   -4.2552    1.7552    0.0000 N   0  0
   -5.6793    0.9310    0.0000 O   0  0
   -4.9621   -0.3069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
  4  5  1  0
  7 11  1  0
M  END
> <Source_Id>
C06568

> <Synonyms>
O-Carbamoyl-deacetylcephalosporin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Carbamoyl-deacetylcephalosporin C

> <Canonical_Smiles>
N[C@H](CCCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)C(=O)O

> <MMDid>
4116

> <Molecular_Formula>
C15H20N4O8S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.100187

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    0.9621    0.4690    0.0000 C   0  0  1  0  0  0
    0.9621   -0.3517    0.0000 N   0  0
    0.1414    0.4690    0.0000 C   0  0  1  0  0  0
    1.6724    0.8793    0.0000 S   0  0
    1.6724   -0.7621    0.0000 C   0  0
    0.1414   -0.3552    0.0000 C   0  0
   -0.6862    0.4724    0.0000 N   0  0
    0.1345    1.2931    0.0000 O   0  0
    2.3828    0.4655    0.0000 C   0  0
    2.3793   -0.3552    0.0000 C   0  0
    1.6655   -1.6069    0.0000 C   0  0
   -0.5966   -0.7690    0.0000 O   0  0
   -1.4034    0.8862    0.0000 C   0  0
    3.1138   -0.7724    0.0000 C   0  0
    0.9276   -2.0276    0.0000 O   0  0
    2.3966   -2.0310    0.0000 O   0  0
   -2.1172    0.4724    0.0000 C   0  0
   -1.4103    1.7103    0.0000 O   0  0
    3.8241   -0.3552    0.0000 O   0  0
   -2.8310    0.8862    0.0000 C   0  0
    4.5414   -0.7655    0.0000 C   0  0
   -3.5414    0.4724    0.0000 C   0  0
    5.2552   -0.3483    0.0000 N   0  0
    4.5448   -1.5897    0.0000 O   0  0
   -4.2552    0.8862    0.0000 C   0  0  2  0  0  0
   -4.9655    0.4724    0.0000 C   0  0
   -4.2586    1.7103    0.0000 N   0  0
   -5.6828    0.8862    0.0000 O   0  0
   -4.9655   -0.3517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  6
 26 28  1  0
 26 29  2  0
  3  6  1  0
  9 10  1  0
M  END
> <Source_Id>
C06569

> <Synonyms>
7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C

> <Canonical_Smiles>
N[C@H](CCCC(=O)N[C@@]1(O)[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)C(=O)O

> <MMDid>
4117

> <Molecular_Formula>
C15H20N4O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.095102

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   26.1816  -17.5899    0.0000 C   0  0  1  0  0  0
   26.1641  -18.9900    0.0000 C   0  0  2  0  0  0
   24.9807  -16.8809    0.0000 C   0  0
   27.4061  -16.9103    0.0000 C   0  0  1  0  0  0
   24.9515  -19.6756    0.0000 C   0  0
   27.3652  -19.7048    0.0000 C   0  0
   26.1465  -20.3845    0.0000 O   0  0
   23.7621  -17.5665    0.0000 C   0  0  1  0  0  0
   28.6013  -17.6251    0.0000 C   0  0
   27.4236  -15.5100    0.0000 N   0  0
   23.7504  -18.9666    0.0000 C   0  0
   24.9455  -21.0816    0.0000 O   0  0
   28.6538  -19.0252    0.0000 C   0  0
   27.3418  -21.1050    0.0000 O   0  0
   22.5493  -16.8634    0.0000 C   0  0  2  0  0  0
   29.8258  -16.9455    0.0000 O   0  0
   28.6481  -14.8247    0.0000 C   0  0
   26.2226  -14.7894    0.0000 C   0  0
   22.5376  -19.6639    0.0000 C   0  0
   29.7847  -19.7401    0.0000 C   0  0
   21.3366  -17.5605    0.0000 C   0  0
   22.5551  -15.4632    0.0000 C   0  0
   21.3306  -18.9608    0.0000 C   0  0
   22.5376  -21.0700    0.0000 O   0  0
   31.0092  -19.0605    0.0000 N   0  0
   29.7672  -21.1461    0.0000 O   0  0
   20.1239  -16.8575    0.0000 C   0  0
   20.1239  -19.6639    0.0000 C   0  0
   18.9053  -17.5605    0.0000 C   0  0
   18.9053  -18.9608    0.0000 C   0  0
   20.1296  -21.0641    0.0000 O   0  0
   21.3365  -16.1632    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  1
  4  9  1  0
  4 10  1  6
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  1  6
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 23 28  2  0
 27 29  1  0
 28 30  1  0
 28 31  1  0
  8 11  1  0
  9 13  2  0
 21 23  1  0
 29 30  2  0
 15 32  1  1
M  END
> <Source_Id>
C06570

> <Synonyms>
Tetracycline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
4118

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   18.3490  -15.6542    0.0000 C   0  0
   18.3490  -17.0419    0.0000 C   0  0
   19.5507  -17.7357    0.0000 C   0  0
   20.7525  -17.0419    0.0000 C   0  0
   20.7525  -15.6542    0.0000 C   0  0
   19.5507  -14.9604    0.0000 C   0  0
   21.9543  -17.7357    0.0000 C   0  0
   23.1560  -17.0419    0.0000 C   0  0
   23.1560  -15.6542    0.0000 C   0  0  1  0  0  0
   21.9543  -14.9604    0.0000 C   0  0  2  0  0  0
   24.3578  -17.7357    0.0000 C   0  0
   25.5595  -17.0419    0.0000 C   0  0  1  0  0  0
   25.5595  -15.6542    0.0000 C   0  0  1  0  0  0
   24.3578  -14.9604    0.0000 C   0  0
   26.7613  -17.7357    0.0000 C   0  0
   27.9631  -17.0419    0.0000 C   0  0
   27.9631  -15.6542    0.0000 C   0  0
   26.7613  -14.9604    0.0000 C   0  0  1  0  0  0
   19.5507  -13.5729    0.0000 Cl  0  0
   19.5507  -19.1232    0.0000 O   0  0
   21.9543  -19.1234    0.0000 O   0  0
   24.3578  -19.1231    0.0000 O   0  0
   26.7613  -19.1233    0.0000 O   0  0
   29.1873  -17.7490    0.0000 C   0  0
   29.1873  -14.9471    0.0000 O   0  0
   30.3840  -17.0583    0.0000 N   0  0
   29.1869  -19.1233    0.0000 O   0  0
   20.7525  -14.2665    0.0000 O   0  0
   21.9543  -13.0870    0.0000 C   0  0
   26.7613  -13.5728    0.0000 N   0  0
   25.5595  -18.4295    0.0000 O   0  0
   25.5468  -12.8715    0.0000 C   0  0
   27.9504  -12.8862    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
  9 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  1  0
  6 19  1  0
  3 20  1  0
  7 21  2  0
 11 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  1  0
 24 26  1  0
 24 27  2  0
 10 28  1  1
 10 29  1  6
 18 30  1  6
 12 31  1  6
 30 32  1  0
 30 33  1  0
M  END
> <Source_Id>
C06571
LMPK07000004

> <Synonyms>
Chlortetracycline
LMPK07000004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chlortetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O

> <MMDid>
4119

> <Molecular_Formula>
C22H23ClN2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.11429571

$$$$

  SciTegic01210910582D

 65 66  0  0  1  0            999 V2000
   34.7629  -15.2796    0.0000 C   0  0
   34.7629  -16.6820    0.0000 O   0  0
   33.5512  -14.5784    0.0000 C   0  0  2  0  0  0
   35.9745  -14.5784    0.0000 O   0  0
   33.5512  -17.3830    0.0000 C   0  0
   33.5443  -13.1762    0.0000 C   0  0  2  0  0  0
   32.3326  -15.2865    0.0000 O   0  0
   35.9745  -13.1762    0.0000 C   0  0  1  0  0  0
   33.5512  -18.7853    0.0000 C   0  0
   32.3871  -16.7090    0.0000 C   0  0
   34.7629  -12.4750    0.0000 C   0  0  1  0  0  0
   32.3326  -12.4819    0.0000 N   0  0
   37.1862  -12.4750    0.0000 C   0  0
   34.7696  -19.4863    0.0000 C   0  0
   31.1754  -17.4171    0.0000 C   0  0
   34.7629  -11.0728    0.0000 O   0  0
   34.7696  -20.8887    0.0000 C   0  0
   35.9813  -18.7853    0.0000 O   0  0
   29.9570  -16.7159    0.0000 C   0  0
   33.5579  -21.5899    0.0000 C   0  0
   35.9813  -21.5830    0.0000 C   0  0
   28.7453  -17.4171    0.0000 C   0  0
   32.3462  -20.8954    0.0000 C   0  0
   33.5648  -22.9854    0.0000 O   0  0
   35.9882  -22.9854    0.0000 O   0  0
   37.1999  -20.8818    0.0000 O   0  0
   27.5336  -16.7159    0.0000 C   0  0
   31.1414  -21.5966    0.0000 C   0  0
   26.3152  -17.4171    0.0000 C   0  0
   29.9297  -20.9024    0.0000 C   0  0
   31.1414  -22.9990    0.0000 O   0  0
   25.1035  -16.7226    0.0000 C   0  0
   28.7180  -21.6035    0.0000 C   0  0
   23.8918  -17.4238    0.0000 C   0  0
   27.5063  -20.9091    0.0000 C   0  0
   28.7180  -23.0057    0.0000 O   0  0
   22.6732  -16.7226    0.0000 C   0  0
   26.2947  -21.6103    0.0000 C   0  0
   27.5063  -19.5069    0.0000 O   0  0
   21.4615  -17.4238    0.0000 C   0  0
   25.0830  -20.9160    0.0000 C   0  0
   20.2500  -16.7226    0.0000 C   0  0
   23.8713  -21.6172    0.0000 C   0  0
   19.0314  -17.4307    0.0000 C   0  0
   22.6665  -20.9227    0.0000 C   0  0
   23.8782  -23.0194    0.0000 O   0  0
   17.8197  -16.7295    0.0000 C   0  0
   21.4548  -21.6239    0.0000 C   0  0
   16.6080  -17.4307    0.0000 C   0  0
   20.2431  -20.9296    0.0000 C   0  0
   21.4548  -23.0263    0.0000 O   0  0
   15.3896  -16.7295    0.0000 C   0  0
   19.0314  -21.6308    0.0000 C   0  0
   14.1780  -17.4374    0.0000 C   0  0
   15.3896  -15.3272    0.0000 C   0  0
   17.8197  -20.9363    0.0000 C   0  0
   19.0383  -23.0330    0.0000 O   0  0
   14.1780  -18.8329    0.0000 C   0  0
   12.9663  -16.7363    0.0000 O   0  0
   16.6080  -21.6375    0.0000 C   0  0
   15.3964  -19.5341    0.0000 C   0  0
   12.9663  -19.5408    0.0000 C   0  0
   15.3964  -20.9363    0.0000 O   0  0
   16.6150  -23.0397    0.0000 O   0  0
   16.6080  -18.8329    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  8 13  1  1
  9 14  1  0
 10 15  2  0
 11 16  1  6
 14 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 30 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 37 40  1  0
 38 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  1  0
 43 46  1  0
 44 47  1  0
 45 48  1  0
 47 49  2  0
 48 50  1  0
 48 51  1  0
 49 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 54 58  1  0
 54 59  1  0
 56 60  1  0
 58 61  1  0
 58 62  1  0
 60 63  1  0
 60 64  2  0
 61 65  1  0
  8 11  1  0
 61 63  1  0
M  END
> <Source_Id>
C06572
LMPK06000001
DB00646

> <Synonyms>
Nystatin
LMPK06000001
Nystatin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Nystatin

> <Canonical_Smiles>
CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\C(C)C(O)C1C)C(=O)O

> <MMDid>
4120

> <Molecular_Formula>
C47H75NO17

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.503504

$$$$

  SciTegic01210910582D

 65 67  0  0  1  0            999 V2000
   29.7211  -15.6126    0.0000 C   0  0  1  0  0  0
   30.9385  -14.9057    0.0000 C   0  0  1  0  0  0
   28.4992  -14.9115    0.0000 O   0  0
   29.7211  -17.0089    0.0000 C   0  0
   30.9385  -13.5094    0.0000 C   0  0  2  0  0  0
   32.1544  -15.6068    0.0000 C   0  0
   28.4992  -13.5094    0.0000 C   0  0  1  0  0  0
   28.5109  -17.7100    0.0000 C   0  0  1  0  0  0
   29.7211  -12.8083    0.0000 C   0  0
   32.1485  -12.8025    0.0000 O   0  0
   32.1544  -17.0089    0.0000 O   0  0
   33.3646  -14.9057    0.0000 O   0  0
   27.2948  -12.8142    0.0000 C   0  0
   28.4933  -12.1071    0.0000 O   0  0
   28.5167  -19.1121    0.0000 O   0  0
   27.3065  -17.0206    0.0000 C   0  0
   26.0845  -13.5151    0.0000 C   0  0  2  0  0  0
   27.3065  -19.8191    0.0000 C   0  0  1  0  0  0
   26.0962  -17.7158    0.0000 C   0  0
   24.8674  -12.8200    0.0000 C   0  0
   26.0845  -14.9174    0.0000 O   0  0
   27.3124  -21.2282    0.0000 C   0  0  2  0  0  0
   26.0962  -19.1181    0.0000 O   0  0
   24.8860  -17.0335    0.0000 C   0  0
   23.6572  -13.5211    0.0000 C   0  0  2  0  0  0
   26.1022  -21.9295    0.0000 C   0  0  2  0  0  0
   28.5297  -21.9164    0.0000 O   0  0
   24.8860  -19.8191    0.0000 C   0  0  1  0  0  0
   23.6689  -17.7346    0.0000 C   0  0
   22.4471  -12.8259    0.0000 C   0  0  1  0  0  0
   23.6631  -14.9232    0.0000 O   0  0
   24.8860  -21.2282    0.0000 C   0  0  1  0  0  0
   26.1022  -23.3314    0.0000 N   0  0
   23.6631  -19.1308    0.0000 C   0  0
   22.4587  -17.0393    0.0000 C   0  0
   21.2427  -13.5339    0.0000 C   0  0
   22.4471  -11.4236    0.0000 O   0  0
   23.6689  -21.9352    0.0000 O   0  0
   21.2544  -17.7405    0.0000 C   0  0
   20.0253  -12.8386    0.0000 C   0  0
   20.0442  -17.0452    0.0000 C   0  0
   18.8151  -13.5399    0.0000 C   0  0  2  0  0  0
   18.8268  -17.7463    0.0000 C   0  0
   17.6049  -12.8446    0.0000 C   0  0
   18.8151  -14.9418    0.0000 O   0  0
   17.6166  -17.0510    0.0000 C   0  0
   16.3947  -13.5456    0.0000 C   0  0  2  0  0  0
   16.4064  -17.7522    0.0000 C   0  0
   15.1833  -12.8503    0.0000 C   0  0
   16.4006  -14.9478    0.0000 O   0  0
   15.2021  -17.0568    0.0000 C   0  0
   13.9731  -13.5516    0.0000 C   0  0
   13.9789  -17.7580    0.0000 C   0  0
   12.7629  -12.8563    0.0000 O   0  0
   13.9731  -14.9535    0.0000 O   0  0
   12.7688  -17.0627    0.0000 C   0  0
   11.5527  -13.5573    0.0000 C   0  0  2  0  0  0
   11.5586  -17.7639    0.0000 C   0  0
   11.5527  -14.9595    0.0000 C   0  0  1  0  0  0
   10.3355  -12.8563    0.0000 C   0  0
   10.3355  -17.0627    0.0000 C   0  0  1  0  0  0
   10.3355  -15.6607    0.0000 C   0  0  1  0  0  0
   12.7688  -15.6607    0.0000 C   0  0
    9.1336  -17.7639    0.0000 C   0  0
    9.1336  -14.9595    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  1
  8 15  1  1
  8 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  1
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  1  0
 24 29  2  0
 25 30  1  0
 25 31  1  1
 26 32  1  0
 26 33  1  1
 28 34  1  1
 29 35  1  0
 30 36  1  0
 30 37  1  1
 32 38  1  6
 35 39  2  0
 36 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 44 47  1  0
 46 48  2  0
 47 49  1  0
 47 50  1  1
 48 51  1  0
 49 52  1  0
 51 53  2  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
 56 58  2  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 59 62  1  0
 59 63  1  6
 61 64  1  6
 62 65  1  1
  7  9  1  0
 28 32  1  0
 61 62  1  0
M  END
> <Source_Id>
C06573
LMPK06000002

> <Synonyms>
Amphotericin B
LMPK06000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Amphotericin B

> <Canonical_Smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(
=O)O

> <MMDid>
4121

> <Molecular_Formula>
C47H73NO17

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.487854

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   25.3227  -14.8703    0.0000 C   0  0  2  0  0  0
   25.3227  -16.2752    0.0000 C   0  0
   26.7275  -16.2752    0.0000 N   0  0
   26.7275  -14.8703    0.0000 C   0  0  2  0  0  0
   28.0620  -16.6965    0.0000 C   0  0  2  0  0  0
   28.9047  -15.5726    0.0000 C   0  0
   28.0620  -14.4488    0.0000 S   0  0
   29.8882  -16.5560    0.0000 C   0  0
   29.8882  -14.5893    0.0000 C   0  0
   28.5536  -18.0310    0.0000 C   0  0
   29.9583  -18.0310    0.0000 O   0  0
   27.7107  -19.1548    0.0000 O   0  0
   24.1286  -14.1679    0.0000 N   0  0
   22.9346  -14.8703    0.0000 C   0  0
   24.1286  -16.9775    0.0000 O   0  0
   22.9346  -16.2752    0.0000 O   0  0
   21.7151  -14.1728    0.0000 C   0  0  1  0  0  0
   20.5228  -14.8680    0.0000 C   0  0
   21.7151  -12.7716    0.0000 N   0  0
   19.3092  -14.1674    0.0000 C   0  0
   18.0958  -14.8680    0.0000 C   0  0
   18.0958  -16.2693    0.0000 C   0  0
   19.3092  -16.9699    0.0000 C   0  0
   20.5228  -16.2693    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
M  END
> <Source_Id>
C06574
DB00415

> <Synonyms>
Ampicillin
 Anhydrous ampicillin
Ampicillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ampicillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4122

> <Molecular_Formula>
C16H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.109628

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000   -0.4172    0.0000 C   0  0
    0.0000   -1.2448    0.0000 C   0  0
   -0.7207    0.0000    0.0000 C   0  0
    0.7172    0.0000    0.0000 C   0  0
   -0.7172   -1.6586    0.0000 C   0  0
    0.7207   -1.6552    0.0000 C   0  0
   -0.7207    0.8310    0.0000 C   0  0
    0.7172    0.8310    0.0000 C   0  0
    0.0000    1.2414    0.0000 C   0  0
    0.0000    2.0724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C06575
HMDB05805
CPD-1001
LMPR0102090014

> <Synonyms>
p-Cymene
p-Cymene
p-cymene
LMPR0102090014

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
p-Cymene

> <Canonical_Smiles>
CC(C)c1ccc(C)cc1

> <MMDid>
4123

> <Molecular_Formula>
C10H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.10955

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0655   -0.6379    0.0000 C   0  0
   -0.6552   -0.2276    0.0000 C   0  0
    0.7828   -0.2276    0.0000 C   0  0
    0.0655   -1.4690    0.0000 C   0  0
   -0.6552    0.6034    0.0000 C   0  0
    0.7828    0.6034    0.0000 C   0  0
   -0.6517   -1.8862    0.0000 C   0  0
    0.7862   -1.8828    0.0000 C   0  0
    0.0655    1.0172    0.0000 C   0  0
    0.0655    1.8483    0.0000 C   0  0
   -0.6517    2.2621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C06576
CPD-1002

> <Synonyms>
p-Cumic alcohol
p-cumic alcohol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
p-Cumic alcohol

> <Canonical_Smiles>
CC(C)c1ccc(CO)cc1

> <MMDid>
4124

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0655   -0.6379    0.0000 C   0  0
   -0.6517   -0.2241    0.0000 C   0  0
    0.7759   -0.2241    0.0000 C   0  0
    0.0655   -1.4621    0.0000 C   0  0
   -0.6517    0.6000    0.0000 C   0  0
    0.7759    0.6000    0.0000 C   0  0
   -0.6483   -1.8759    0.0000 C   0  0
    0.7828   -1.8759    0.0000 C   0  0
    0.0655    1.0138    0.0000 C   0  0
    0.0655    1.8379    0.0000 C   0  0
   -0.6483    2.2517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
  6  9  2  0
M  END
> <Source_Id>
C06577
HMDB02214
CPD-1003

> <Synonyms>
p-Cumic aldehyde
 Cuminaldehyde
Cuminaldehyde
p-cumic aldehyde

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
p-Cumic aldehyde

> <Canonical_Smiles>
CC(C)c1ccc(C=O)cc1

> <MMDid>
4125

> <Molecular_Formula>
C10H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.088815

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000   -0.8241    0.0000 C   0  0
    0.0000   -1.6517    0.0000 C   0  0
   -0.7172   -0.4138    0.0000 C   0  0
    0.7103   -0.4138    0.0000 C   0  0
   -0.7138   -2.0621    0.0000 C   0  0
    0.7172   -2.0621    0.0000 C   0  0
   -0.7172    0.4138    0.0000 C   0  0
    0.7103    0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.0000    1.6517    0.0000 C   0  0
    0.7172    2.0621    0.0000 O   0  0
   -0.7138    2.0621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  9  2  0
M  END
> <Source_Id>
C06578
CPD-1004

> <Synonyms>
p-Cumate
p-cumate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
p-Cumate

> <Canonical_Smiles>
CC(C)c1ccc(cc1)C(=O)O

> <MMDid>
4126

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   -0.2034   -0.8241    0.0000 C   0  0
    0.5069   -0.4138    0.0000 C   0  0  1  0  0  0
   -0.9207   -0.4138    0.0000 C   0  0
   -0.2034   -1.6517    0.0000 C   0  0
    0.5069    0.4138    0.0000 C   0  0  1  0  0  0
    1.2241   -0.8241    0.0000 O   0  0
   -0.9207    0.4138    0.0000 C   0  0
   -0.9172   -2.0621    0.0000 C   0  0
    0.5138   -2.0621    0.0000 C   0  0
   -0.2034    0.8241    0.0000 C   0  0
    1.2241    0.8241    0.0000 O   0  0
   -0.2034    1.6483    0.0000 C   0  0
    0.5138    2.0621    0.0000 O   0  0
   -0.9172    2.0621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
 10 12  1  0
 12 13  1  0
 12 14  2  0
  7 10  2  0
M  END
> <Source_Id>
C06579

> <Synonyms>
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate
 cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate

> <Canonical_Smiles>
CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
4127

> <Molecular_Formula>
C10H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.08921

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.2034   -0.8276    0.0000 C   0  0
    0.5103   -0.4138    0.0000 C   0  0
   -0.9241   -0.4138    0.0000 C   0  0
   -0.2034   -1.6586    0.0000 C   0  0
    0.5103    0.4138    0.0000 C   0  0
    1.2276   -0.8276    0.0000 O   0  0
   -0.9241    0.4138    0.0000 C   0  0
   -0.9207   -2.0759    0.0000 C   0  0
    0.5138   -2.0724    0.0000 C   0  0
   -0.2034    0.8310    0.0000 C   0  0
    1.2276    0.8310    0.0000 O   0  0
   -0.2034    1.6586    0.0000 C   0  0
    0.5138    2.0724    0.0000 O   0  0
   -0.9207    2.0724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  7 10  2  0
M  END
> <Source_Id>
C06580
CPD-1006

> <Synonyms>
2,3-Dihydroxy-p-cumate
2,3-dihydroxy-p-cumate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxy-p-cumate

> <Canonical_Smiles>
CC(C)c1ccc(C(=O)O)c(O)c1O

> <MMDid>
4128

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   -0.2207    0.9000    0.0000 C   0  0
   -0.9379    0.4897    0.0000 C   0  0
    0.4897    0.4897    0.0000 C   0  0
   -0.2207    1.7276    0.0000 C   0  0
   -0.9379   -0.3345    0.0000 C   0  0
    0.4931   -0.3345    0.0000 C   0  0
    1.2034    0.9000    0.0000 O   0  0
    0.4931    2.1379    0.0000 O   0  0
   -0.9345    2.1414    0.0000 O   0  0
   -0.2207   -0.7483    0.0000 C   0  0
    1.2034   -0.7448    0.0000 O   0  0
    0.7034   -1.1276    0.0000 O   0  0
   -0.2207   -1.5724    0.0000 C   0  0
   -0.4414    0.0517    0.0000 O   0  0
    0.4931   -1.9862    0.0000 C   0  0
   -0.9345   -1.9862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C06581

> <Synonyms>
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate

> <Canonical_Smiles>
CC(C)C(=O)\C=C/C(=C(/O)\C(=O)O)/C(=O)O

> <MMDid>
4129

> <Molecular_Formula>
C10H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.06339

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.2586   -0.2828    0.0000 C   0  0
   -0.2552   -1.1069    0.0000 C   0  0
   -0.9724    0.1276    0.0000 C   0  0
   -0.4759    0.5172    0.0000 O   0  0
   -0.9690   -1.5207    0.0000 C   0  0
    0.4586   -1.5207    0.0000 C   0  0
   -0.9724    0.9552    0.0000 C   0  0
   -0.2552    1.3655    0.0000 C   0  0
    0.4552    0.9552    0.0000 C   0  0
    0.4552    0.1276    0.0000 C   0  0
    1.1690    1.3655    0.0000 O   0  0
    0.4483   -0.6966    0.0000 O   0  0
    1.1690   -0.2828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C06582

> <Synonyms>
2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate

> <Canonical_Smiles>
CC(C)C(=O)\C=C/C=C(/O)\C(=O)O

> <MMDid>
4130

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.1655   -0.0931    0.0000 C   0  0
    0.5517    0.3172    0.0000 C   0  0
   -0.1655   -0.9241    0.0000 C   0  0
   -0.8828    0.3172    0.0000 C   0  0
    1.2690   -0.0966    0.0000 C   0  0
    0.5517    1.1448    0.0000 C   0  0
   -0.8828   -1.3379    0.0000 C   0  0
   -1.6035   -0.0931    0.0000 C   0  0
    1.9897    0.3172    0.0000 C   0  0
    1.2724    1.5621    0.0000 C   0  0
   -1.6035   -0.9241    0.0000 C   0  0
    1.9897    1.1448    0.0000 C   0  0
   -2.3172   -1.3414    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  1  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C06584

> <Synonyms>
4-Chlorobiphenyl
 1-Chloro-4-phenyl benzene
 4-Monochloro-biphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1)c2ccccc2

> <MMDid>
4131

> <Molecular_Formula>
C12H9Cl

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03927771

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
    0.4793    0.0552    0.0000 C   0  0
   -0.2414   -0.3586    0.0000 C   0  0
    0.4793    0.8862    0.0000 C   0  0  2  0  0  0
    1.1966   -0.3621    0.0000 C   0  0
   -0.2414   -1.1897    0.0000 C   0  0
   -0.9552    0.0586    0.0000 C   0  0
    1.1966    1.2966    0.0000 C   0  0  2  0  0  0
   -0.2414    1.2966    0.0000 O   0  0
    1.9138    0.0552    0.0000 C   0  0
   -0.9552   -1.6000    0.0000 C   0  0
   -1.6759   -0.3586    0.0000 C   0  0
    1.9138    0.8828    0.0000 C   0  0
    1.1966    2.1276    0.0000 O   0  0
   -1.6759   -1.1897    0.0000 C   0  0
   -2.3897   -1.6000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  1
 10 14  1  0
 14 15  1  0
  9 12  2  0
 11 14  2  0
M  END
> <Source_Id>
C06585

> <Synonyms>
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl

> <Canonical_Smiles>
O[C@H]1C=CC=C([C@H]1O)c2ccc(Cl)cc2

> <MMDid>
4132

> <Molecular_Formula>
C12H11ClO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.04475771

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.4793    0.0552    0.0000 C   0  0
   -0.2414   -0.3586    0.0000 C   0  0
    0.4793    0.8862    0.0000 C   0  0
    1.1966   -0.3621    0.0000 C   0  0
   -0.2414   -1.1897    0.0000 C   0  0
   -0.9552    0.0586    0.0000 C   0  0
    1.1966    1.2966    0.0000 C   0  0
   -0.2414    1.2966    0.0000 O   0  0
    1.9138    0.0552    0.0000 C   0  0
   -0.9552   -1.6000    0.0000 C   0  0
   -1.6759   -0.3586    0.0000 C   0  0
    1.9138    0.8828    0.0000 C   0  0
    1.1966    2.1276    0.0000 O   0  0
   -1.6759   -1.1897    0.0000 C   0  0
   -2.3897   -1.6000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 14 15  1  0
  9 12  2  0
 11 14  2  0
M  END
> <Source_Id>
C06586

> <Synonyms>
2,3-Dihydroxy-4'-chlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxy-4'-chlorobiphenyl

> <Canonical_Smiles>
Oc1cccc(c1O)c2ccc(Cl)cc2

> <MMDid>
4133

> <Molecular_Formula>
C12H9ClO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.02910771

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   -0.9241   -0.6345    0.0000 C   0  0
   -0.2069   -0.2172    0.0000 C   0  0
   -0.9241   -1.4621    0.0000 C   0  0
   -1.6414   -0.2172    0.0000 C   0  0
    0.5103   -0.6276    0.0000 C   0  0
   -0.2069    0.6069    0.0000 O   0  0
   -1.6414   -1.8759    0.0000 C   0  0
   -2.3621   -0.6345    0.0000 C   0  0
    1.2241   -0.2172    0.0000 C   0  0
   -2.3621   -1.4621    0.0000 C   0  0
    1.2207    0.6103    0.0000 C   0  0
   -3.0759   -1.8759    0.0000 Cl  0  0
    1.9345    1.0241    0.0000 C   0  0
    1.9345    1.8483    0.0000 C   0  0
    2.6517    0.6103    0.0000 O   0  0
    2.6483    2.2621    0.0000 O   0  0
    1.2207    2.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  8 10  2  0
M  END
> <Source_Id>
C06587

> <Synonyms>
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate

> <Canonical_Smiles>
OC(=O)\C(=C\C=C/C(=O)c1ccc(Cl)cc1)\O

> <MMDid>
4134

> <Molecular_Formula>
C12H9ClO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.01893771

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.3586   -0.2069    0.0000 C   0  0
    0.3552    0.2069    0.0000 C   0  0
   -0.3586   -1.0310    0.0000 C   0  0
   -1.0690    0.2069    0.0000 C   0  0
    1.0690   -0.2069    0.0000 C   0  0
    0.3552    1.0310    0.0000 C   0  0
   -1.0690   -1.4414    0.0000 C   0  0
   -1.7862   -0.2069    0.0000 C   0  0
    1.7862    0.2034    0.0000 C   0  0
    1.0724    1.4414    0.0000 C   0  0
   -1.7862   -1.0310    0.0000 C   0  0
    1.7862    1.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C06588
BIPHENYL

> <Synonyms>
Biphenyl
 Phenylbenzene
 1,1'-Biphenyl
 1,1'-Diphenyl
Biphenyl

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Biphenyl

> <Canonical_Smiles>
c1ccc(cc1)c2ccccc2

> <MMDid>
4135

> <Molecular_Formula>
C12H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.07825

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.1000    0.2931    0.0000 C   0  0
   -0.6138   -0.1172    0.0000 C   0  0
    0.8138   -0.1172    0.0000 C   0  0
    0.1034    1.1207    0.0000 C   0  0
   -0.6138   -0.9414    0.0000 C   0  0
   -1.3241    0.2966    0.0000 C   0  0
    1.5310    0.2931    0.0000 C   0  0
    0.8138   -0.9448    0.0000 O   0  0
    0.8172    1.5310    0.0000 C   0  0
   -1.3241   -1.3552    0.0000 C   0  0
   -2.0414   -0.1172    0.0000 C   0  0
    1.5310    1.1172    0.0000 C   0  0
    2.2448   -0.1207    0.0000 O   0  0
   -2.0414   -0.9414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
  9 12  2  0
 11 14  2  0
M  END
> <Source_Id>
C06589
2R3S-3-PHENYLCYCLOHEXA-35-DIENE-12-
CPD-8822
CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL

> <Synonyms>
cis-2,3-Dihydro-2,3-dihydroxybiphenyl
 cis-3-Phenylcyclohexa-3,5-diene-1,2-diol
 (1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol
(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol
cis-biphenyl dihydrodiol
cis-3-phenylcyclohexa-3,5-diene-1,2-diol

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-2,3-Dihydro-2,3-dihydroxybiphenyl

> <Canonical_Smiles>
OC1C=CC=C(C1O)c2ccccc2

> <MMDid>
4136

> <Molecular_Formula>
C12H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.08373

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0069    0.7276    0.0000 C   0  0
    0.7483    0.3621    0.0000 C   0  0
   -0.7379    0.3793    0.0000 N   0  0
    0.0138    1.5517    0.0000 O   0  0
    0.9241   -0.4414    0.0000 C   0  0
   -0.9310   -0.4241    0.0000 C   0  0
    0.4034   -1.0793    0.0000 C   0  0
   -0.4241   -1.0759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C06593
CPD-883

> <Synonyms>
epsilon-Caprolactam
epsilon-caprolactam

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
epsilon-Caprolactam

> <Canonical_Smiles>
O=C1CCCCCN1

> <MMDid>
4137

> <Molecular_Formula>
C6H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.084064

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5552    0.3207    0.0000 C   0  0
   -0.1586    0.7345    0.0000 C   0  0
    0.5552   -0.5034    0.0000 C   0  0
    1.2690    0.7345    0.0000 Cl  0  0
   -0.8724    0.3207    0.0000 C   0  0
   -0.1552    1.5586    0.0000 Cl  0  0
   -0.1586   -0.9172    0.0000 C   0  0
   -0.8724   -0.5034    0.0000 C   0  0
   -0.1552   -1.7414    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  7  8  1  0
M  END
> <Source_Id>
C06594
124-TCB

> <Synonyms>
1,2,4-Trichlorobenzene
 Trichlorobenzene A
1,2,4-trichlorobenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2,4-Trichlorobenzene

> <Canonical_Smiles>
Clc1ccc(Cl)c(Cl)c1

> <MMDid>
4138

> <Molecular_Formula>
C6H3Cl3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.93003313

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   24.4738  -19.7383    0.0000 C   0  0  1  0  0  0
   24.4738  -18.3359    0.0000 C   0  0  1  0  0  0
   25.6900  -20.4424    0.0000 C   0  0  1  0  0  0
   23.2635  -20.4424    0.0000 Cl  0  0
   25.6900  -17.6434    0.0000 C   0  0  2  0  0  0
   23.2635  -17.6434    0.0000 Cl  0  0
   26.9003  -19.7383    0.0000 C   0  0  2  0  0  0
   25.6957  -21.8390    0.0000 Cl  0  0
   26.9003  -18.3359    0.0000 C   0  0  2  0  0  0
   25.6957  -16.2410    0.0000 Cl  0  0
   28.1165  -20.4366    0.0000 Cl  0  0
   28.1165  -17.6434    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7 11  1  6
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C06595
C07075

> <Synonyms>
gamma-Hexachlorocyclohexane
 Benzene hexachloride
 1,2,3,4,5,6-Hexachlorocyclohexane
Lindane

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
gamma-Hexachlorocyclohexane

> <Canonical_Smiles>
Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl

> <MMDid>
4139

> <Molecular_Formula>
C6H6Cl6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.86006626

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.0000   -0.6793    0.0000 C   0  0  1  0  0  0
    0.7207   -0.2621    0.0000 C   0  0  2  0  0  0
   -0.7207   -0.2655    0.0000 C   0  0  2  0  0  0
    0.0034   -1.5103    0.0000 Cl  0  0
    0.7138    0.5655    0.0000 C   0  0  1  0  0  0
    1.4414   -0.6724    0.0000 Cl  0  0
   -0.7172    0.5655    0.0000 C   0  0
   -1.4345   -0.6828    0.0000 Cl  0  0
   -0.0034    0.9793    0.0000 C   0  0
    1.4345    0.9828    0.0000 Cl  0  0
   -1.4379    0.9793    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7  9  2  0
M  END
> <Source_Id>
C06596

> <Synonyms>
gamma-Pentachlorocyclohexene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Pentachlorocyclohexene

> <Canonical_Smiles>
Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl

> <MMDid>
4140

> <Molecular_Formula>
C6H5Cl5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.88338855

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   -0.7069   -0.4345    0.0000 C   0  0  1  0  0  0
   -0.7276    0.3966    0.0000 C   0  0
    0.0207   -0.8310    0.0000 C   0  0
   -1.4138   -0.8690    0.0000 Cl  0  0
   -0.0241    0.8276    0.0000 C   0  0
   -1.4552    0.7931    0.0000 Cl  0  0
    0.7310   -0.3966    0.0000 C   0  0
    0.7069    0.4345    0.0000 C   0  0  2  0  0  0
    1.4586   -0.7897    0.0000 Cl  0  0
    1.4138    0.8655    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  1
  7  8  1  0
M  END
> <Source_Id>
C06597

> <Synonyms>
1,3,4,6-Tetrachloro-1,4-cyclohexadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,4,6-Tetrachloro-1,4-cyclohexadiene

> <Canonical_Smiles>
Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl

> <MMDid>
4141

> <Molecular_Formula>
C6H4Cl4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.90671084

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.7138    0.4138    0.0000 C   0  0  3  0  0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    1.4276    0.8241    0.0000 O   0  0
    0.0000   -0.8241    0.0000 C   0  0
    1.4276   -0.8241    0.0000 Cl  0  0
   -0.7138    0.4138    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 C   0  0  3  0  0  0
   -1.4276    0.8241    0.0000 Cl  0  0
   -1.4276   -0.8241    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  4
  7  8  1  0
M  END
> <Source_Id>
C06598
245-DNOL

> <Synonyms>
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol
 1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene
2,4,5-trichloro-2,5-cyclohexadiene-1-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol

> <Canonical_Smiles>
OC1C=C(Cl)C(Cl)C=C1Cl

> <MMDid>
4142

> <Molecular_Formula>
C6H5Cl3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.94059813

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0  3  0  0  0
   -0.7138    0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 C   0  0
   -1.4276   -0.8241    0.0000 O   0  0
    0.0000    0.8241    0.0000 C   0  0
   -1.4276    0.8241    0.0000 Cl  0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.7138    0.4138    0.0000 C   0  0  3  0  0  0
    1.4276   -0.8241    0.0000 Cl  0  0
    1.4276    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  4
  7  8  1  0
M  END
> <Source_Id>
C06599
25-DDOL

> <Synonyms>
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol
 1,4-Dihydroxyl-2,5-dichloro-2,5-cyclohexadiene
2,5-dichloro-2,5-cyclohexadiene-1,4-diol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5-Dichloro-2,5-cyclohexadiene-1,4-diol

> <Canonical_Smiles>
OC1C=C(Cl)C(O)C=C1Cl

> <MMDid>
4143

> <Molecular_Formula>
C6H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.97448542

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.7172   -0.4103    0.0000 C   0  0
   -0.7138    0.4172    0.0000 C   0  0
   -0.0069   -0.8241    0.0000 C   0  0
   -1.4345   -0.8172    0.0000 O   0  0
    0.0034    0.8241    0.0000 C   0  0
   -1.4241    0.8345    0.0000 Cl  0  0
    0.7103   -0.4138    0.0000 C   0  0
    0.7172    0.4069    0.0000 C   0  0
    1.4241   -0.8310    0.0000 Cl  0  0
    1.4345    0.8138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  7  8  2  0
M  END
> <Source_Id>
C06600
25-DICHLOROHYDROQUINONE

> <Synonyms>
2,5-Dichlorohydroquinone
 2,5-Dichloro-1,4-benzenediol
2,5-dichlorohydroquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5-Dichlorohydroquinone

> <Canonical_Smiles>
Oc1cc(Cl)c(O)cc1Cl

> <MMDid>
4144

> <Molecular_Formula>
C6H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.95883542

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5517   -0.3241    0.0000 C   0  0
    0.5586    0.5000    0.0000 C   0  0
   -0.1655   -0.7310    0.0000 C   0  0
    1.2655   -0.7414    0.0000 Cl  0  0
   -0.1552    0.9172    0.0000 C   0  0
    1.2759    0.9069    0.0000 O   0  0
   -0.8759   -0.3172    0.0000 C   0  0
   -0.8690    0.5103    0.0000 C   0  0
   -1.5897   -0.7241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  7  8  1  0
M  END
> <Source_Id>
C06601
CHLOROHYDROQUINONE

> <Synonyms>
Chlorohydroquinone
 1,4-Dihydroxyl-2-chlorobenzene
 Chloroquinol
chlorohydroquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chlorohydroquinone

> <Canonical_Smiles>
Oc1ccc(O)c(Cl)c1

> <MMDid>
4145

> <Molecular_Formula>
C6H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.99780771

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.6414    0.0000 C   0  0
    0.7138    0.2276    0.0000 C   0  0
   -0.7138    0.2276    0.0000 C   0  0
    0.0034    1.4655    0.0000 O   0  0
    0.7138   -0.5966    0.0000 C   0  0
    1.4276    0.6414    0.0000 Cl  0  0
   -0.7138   -0.5966    0.0000 C   0  0
    0.0000   -1.0069    0.0000 C   0  0
   -1.4276   -1.0103    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  7  8  1  0
M  END
> <Source_Id>
C06602
25-DICHLOROPHENOL

> <Synonyms>
2,5-Dichlorophenol
 2,5-DCP
2,5-dichlorophenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,5-Dichlorophenol

> <Canonical_Smiles>
Oc1cc(Cl)ccc1Cl

> <MMDid>
4146

> <Molecular_Formula>
C6H4Cl2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.96392042

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.3586   -0.7000    0.0000 C   0  0
   -1.0724   -0.2897    0.0000 C   0  0
    0.3586   -0.2897    0.0000 C   0  0
   -0.3586   -1.5276    0.0000 O   0  0
   -1.0724    0.5379    0.0000 C   0  0
    1.0724   -0.7000    0.0000 C   0  0
   -0.3586    0.9483    0.0000 C   0  0
    1.7862   -0.2897    0.0000 O   0  0
    0.3586    0.5379    0.0000 O   0  0
   -0.3586    1.7724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C06603

> <Synonyms>
cis,trans-4-Hydroxymuconic semialdehyde
 4-Hydroxymuconic semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis,trans-4-Hydroxymuconic semialdehyde

> <Canonical_Smiles>
OC(=O)\C=C/C(=C/C=O)/O

> <MMDid>
4147

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.2069   -1.1655    0.0000 P   0  0
    0.5103   -0.7517    0.0000 O   0  0
   -0.9276   -0.7517    0.0000 O   0  0
   -0.2069   -1.9931    0.0000 O   0  0
   -0.7897   -1.7517    0.0000 S   0  0
    0.5103    0.0793    0.0000 C   0  0
   -1.6414   -1.1655    0.0000 C   0  0
    0.5138   -2.4103    0.0000 C   0  0
   -0.2103    0.4966    0.0000 C   0  0
    1.2276    0.4966    0.0000 C   0  0
   -2.3586   -0.7552    0.0000 C   0  0
    0.5138   -3.2379    0.0000 C   0  0
   -0.2103    1.3241    0.0000 C   0  0
    1.2276    1.3241    0.0000 C   0  0
    0.5103    1.7379    0.0000 C   0  0
    0.5103    2.5655    0.0000 N   0  3
   -0.2069    2.9828    0.0000 O   0  0
    1.2310    2.9828    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 15  2  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C06604
HMDB01355

> <Synonyms>
Parathion
 O,O-Diethyl O-p-nitrophenyl phosphorothioate
 Thiophos
 DNTP
Parathion

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Parathion

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
4148

> <Molecular_Formula>
C10H14NO5PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.033032

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.5759   -0.3793    0.0000 O   0  0
    0.5724    0.4517    0.0000 C   0  0
   -0.1448   -0.7931    0.0000 P   0  0
   -0.1448    0.8690    0.0000 C   0  0
    1.2897    0.8690    0.0000 C   0  0
   -0.8586   -0.3793    0.0000 O   0  0
   -0.1414   -1.6207    0.0000 O   0  0
   -0.7241   -1.3793    0.0000 S   0  0
   -0.1448    1.6965    0.0000 C   0  0
    1.2897    1.6965    0.0000 C   0  0
   -1.5759   -0.7931    0.0000 C   0  0
    0.5759   -2.0379    0.0000 C   0  0
    0.5724    2.1103    0.0000 C   0  0
   -2.2966   -0.3828    0.0000 C   0  0
    0.5793   -2.8655    0.0000 C   0  0
    0.5759    2.9379    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 10 13  2  0
M  END
> <Source_Id>
C06605
HMDB01504

> <Synonyms>
Aminoparathion
Aminoparathion

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aminoparathion

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc(N)cc1

> <MMDid>
4149

> <Molecular_Formula>
C10H16NO3PS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.058852

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.2069   -1.1655    0.0000 P   0  0
    0.5103   -0.7517    0.0000 O   0  0
   -0.9276   -0.7517    0.0000 O   0  0
   -0.2069   -1.9931    0.0000 O   0  0
   -0.7897   -1.7517    0.0000 O   0  0
    0.5103    0.0793    0.0000 C   0  0
   -1.6414   -1.1655    0.0000 C   0  0
    0.5138   -2.4103    0.0000 C   0  0
   -0.2103    0.4966    0.0000 C   0  0
    1.2276    0.4966    0.0000 C   0  0
   -2.3586   -0.7552    0.0000 C   0  0
    0.5138   -3.2379    0.0000 C   0  0
   -0.2103    1.3241    0.0000 C   0  0
    1.2276    1.3241    0.0000 C   0  0
    0.5103    1.7379    0.0000 C   0  0
    0.5103    2.5655    0.0000 N   0  3
   -0.2069    2.9828    0.0000 O   0  0
    1.2310    2.9828    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 15  2  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C06606

> <Synonyms>
Paraoxon
 O,O-Diethyl-O-p-nitrophenylphosphoric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paraoxon

> <Canonical_Smiles>
CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
4150

> <Molecular_Formula>
C10H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.055876

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.3103    0.3793    0.0000 P   0  0
   -0.4069    0.7897    0.0000 O   0  0
    0.3103   -0.4517    0.0000 O   0  0
    0.9690    0.8862    0.0000 O   0  0
   -0.2759   -0.2103    0.0000 S   0  0
   -1.1276    0.3759    0.0000 C   0  0
    1.0310   -0.8655    0.0000 C   0  0
   -1.8448    0.7897    0.0000 C   0  0
    1.0310   -1.6965    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C06607
HMDB01460
C06607

> <Synonyms>
Diethylthiophosphoric acid
 DETP
Diethylthiophosphate
Diethylthiophosphoric acid

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Diethylthiophosphoric acid

> <Canonical_Smiles>
CCOP(=S)(O)OCC

> <MMDid>
4151

> <Molecular_Formula>
C4H11O3PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.016653

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.3103    0.3759    0.0000 P   0  0
   -0.4069    0.7862    0.0000 O   0  0
    0.3103   -0.4483    0.0000 O   0  0
    0.9621    0.8793    0.0000 O   0  0
   -0.2724   -0.2069    0.0000 O   0  0
   -1.1207    0.3759    0.0000 C   0  0
    1.0241   -0.8621    0.0000 C   0  0
   -1.8345    0.7862    0.0000 C   0  0
    1.0276   -1.6862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C06608

> <Synonyms>
Diethylphosphoric acid
 O,O-Diethylphosphoric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethylphosphoric acid

> <Canonical_Smiles>
CCOP(=O)(O)OCC

> <MMDid>
4152

> <Molecular_Formula>
C4H11O4P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.039497

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000   -0.1655    0.0000 C   0  0
    0.7172    0.2483    0.0000 C   0  0
   -0.7172    0.2448    0.0000 C   0  0
    1.4345   -0.1586    0.0000 Cl  0  0
   -1.4345   -0.1690    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C06609

> <Synonyms>
trans-1,3-Dichloropropene
 trans-3-Chloroallyl chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-1,3-Dichloropropene

> <Canonical_Smiles>
ClC\C=C\Cl

> <MMDid>
4153

> <Molecular_Formula>
C3H4Cl2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.96900542

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.1414   -0.4103    0.0000 C   0  0
    0.5655    0.0034    0.0000 C   0  0
   -0.8483   -0.0034    0.0000 C   0  0
    1.2724   -0.4069    0.0000 Cl  0  0
   -0.8448    0.8172    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C06610

> <Synonyms>
cis-1,3-Dichloropropene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,3-Dichloropropene

> <Canonical_Smiles>
ClC\C=C/Cl

> <MMDid>
4154

> <Molecular_Formula>
C3H4Cl2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.96900542

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000   -0.1655    0.0000 C   0  0
    0.7172    0.2483    0.0000 C   0  0
   -0.7172    0.2448    0.0000 C   0  0
    1.4345   -0.1586    0.0000 O   0  0
   -1.4345   -0.1690    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C06611

> <Synonyms>
trans-3-Chloro-2-propene-1-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-3-Chloro-2-propene-1-ol

> <Canonical_Smiles>
OC\C=C\Cl

> <MMDid>
4155

> <Molecular_Formula>
C3H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.00289271

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.1414   -0.4103    0.0000 C   0  0
    0.5621    0.0034    0.0000 C   0  0
   -0.8517    0.0000    0.0000 C   0  0
    1.2724   -0.4069    0.0000 O   0  0
   -0.8448    0.8172    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C06612

> <Synonyms>
cis-3-Chloro-2-propene-1-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-Chloro-2-propene-1-ol

> <Canonical_Smiles>
OC\C=C/Cl

> <MMDid>
4156

> <Molecular_Formula>
C3H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.00289271

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000   -0.1655    0.0000 C   0  0
    0.7172    0.2483    0.0000 C   0  0
   -0.7172    0.2448    0.0000 C   0  0
    1.4345   -0.1586    0.0000 O   0  0
   -1.4345   -0.1690    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
M  END
> <Source_Id>
C06613

> <Synonyms>
3-Chloroallyl aldehyde
 trans-3-Chloroallyl aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chloroallyl aldehyde

> <Canonical_Smiles>
Cl\C=C\C=O

> <MMDid>
4157

> <Molecular_Formula>
C3H3ClO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.98724271

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3414    0.0000 C   0  0
    0.5966    0.0690    0.0000 C   0  0
   -0.8345    0.0655    0.0000 C   0  0
    1.3138   -0.3379    0.0000 O   0  0
    0.5966    0.8931    0.0000 O   0  0
   -1.5517   -0.3483    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C06614

> <Synonyms>
trans-3-Chloroacrylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-3-Chloroacrylic acid

> <Canonical_Smiles>
OC(=O)\C=C\Cl

> <MMDid>
4158

> <Molecular_Formula>
C3H3ClO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.98215771

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.2310   -0.5552    0.0000 C   0  0
    0.4690   -0.1241    0.0000 C   0  0
   -0.9414   -0.1655    0.0000 C   0  0
    1.1793   -0.5138    0.0000 O   0  0
    0.4586    0.7034    0.0000 O   0  0
   -0.9414    0.6517    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C06615

> <Synonyms>
cis-3-Chloroacrylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-Chloroacrylic acid

> <Canonical_Smiles>
OC(=O)\C=C/Cl

> <MMDid>
4159

> <Molecular_Formula>
C3H3ClO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.98215771

$$$$

  SciTegic01210910582D

 50 52  0  0  1  0            999 V2000
   21.4550  -16.2921    0.0000 C   0  0  1  0  0  0
   20.2059  -17.0217    0.0000 C   0  0  2  0  0  0
   22.6692  -17.0158    0.0000 O   0  0
   21.4550  -14.8677    0.0000 C   0  0  2  0  0  0
   20.2059  -18.4518    0.0000 C   0  0  2  0  0  0
   19.1959  -16.0000    0.0000 C   0  0
   23.9009  -16.2921    0.0000 C   0  0
   20.2059  -14.1555    0.0000 C   0  0
   22.6634  -14.3948    0.0000 C   0  0
   21.6651  -13.4258    0.0000 O   0  0
   21.4434  -19.0765    0.0000 O   0  0
   18.9741  -19.1640    0.0000 C   0  0  2  0  0  0
   24.6073  -17.5236    0.0000 C   0  0  1  0  0  0
   24.6073  -15.0837    0.0000 O   0  0
   20.2059  -12.7194    0.0000 C   0  0  2  0  0  0
   22.1263  -20.2556    0.0000 C   0  0
   17.7424  -18.4518    0.0000 C   0  0
   18.9741  -20.6118    0.0000 C   0  0
   26.0082  -17.5236    0.0000 C   0  0  2  0  0  0
   23.8075  -18.6621    0.0000 O   0  0
   26.0082  -15.0837    0.0000 C   0  0  1  0  0  0
   18.9741  -11.9955    0.0000 C   0  0
   21.4550  -11.9955    0.0000 C   0  0
   22.1205  -21.6216    0.0000 C   0  0
   23.2996  -19.5844    0.0000 O   0  0
   17.7424  -17.0217    0.0000 O   0  0
   16.9076  -19.0298    0.0000 O   0  0
   26.7087  -16.2978    0.0000 C   0  0
   27.1467  -18.5570    0.0000 N   0  0
   26.7087  -13.8519    0.0000 C   0  0
   17.7424  -12.7194    0.0000 C   0  0  1  0  0  0
   18.9741  -10.5713    0.0000 O   0  0
   23.2822  -22.3046    0.0000 C   0  0  1  0  0  0
   24.4789  -20.2789    0.0000 C   0  0  2  0  0  0
   16.4873  -16.2921    0.0000 C   0  0  1  0  0  0
   28.2323  -17.8390    0.0000 C   0  0
   28.3024  -19.2691    0.0000 C   0  0
   17.7424  -14.1555    0.0000 C   0  0  2  0  0  0
   16.4873  -11.9955    0.0000 C   0  0
   24.4672  -21.6392    0.0000 C   0  0  2  0  0  0
   24.1460  -23.3612    0.0000 C   0  0
   22.4474  -23.4313    0.0000 O   0  0
   25.6348  -19.5784    0.0000 C   0  0
   16.4873  -14.8677    0.0000 C   0  0  1  0  0  0
   15.2439  -17.0042    0.0000 C   0  0
   18.9682  -14.8617    0.0000 O   0  0
   25.6288  -22.3046    0.0000 O   0  0
   15.2848  -14.0679    0.0000 C   0  0
   16.5398  -13.4724    0.0000 O   0  0
   15.2322  -18.4401    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  1  0
 15 23  1  6
 16 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  2  0
 19 28  1  0
 19 29  1  6
 21 30  1  6
 22 31  1  0
 22 32  2  0
 24 33  1  0
 25 34  1  0
 26 35  1  0
 29 36  1  0
 29 37  1  0
 31 38  1  0
 31 39  1  1
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  1  1
 35 44  1  0
 35 45  1  6
 38 46  1  1
 40 47  1  6
 44 48  1  6
 44 49  1  1
 45 50  1  0
 21 28  1  0
 34 40  1  0
 38 44  1  0
M  END
> <Source_Id>
C06616
LMPK04000009

> <Synonyms>
Erythromycin C
LMPK04000009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Erythromycin C

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
4160

> <Molecular_Formula>
C36H65NO13

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.445594

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.0345    0.3931    0.0000 C   0  0  2  0  0  0
    3.8241    0.6517    0.0000 N   0  0
    2.3897    0.8655    0.0000 O   0  0
    2.7897   -0.4172    0.0000 C   0  0
    4.4448    0.1000    0.0000 C   0  0
    3.9966    1.4621    0.0000 C   0  0
    1.7138    0.3724    0.0000 C   0  0  1  0  0  0
    1.9621   -0.4172    0.0000 C   0  0  1  0  0  0
    5.2379    0.3621    0.0000 N   0  0
    4.2828   -0.7069    0.0000 O   0  0
    4.7793    1.7241    0.0000 C   0  0
    0.9276    0.6276    0.0000 C   0  0
    1.4724   -1.0793    0.0000 O   0  0
    5.4069    1.1724    0.0000 C   0  0
    4.9414    2.5345    0.0000 C   0  0
    0.3138    0.0759    0.0000 O   0  0
    6.1931    1.4310    0.0000 O   0  0
   -0.5103    0.0759    0.0000 P   0  0
   -1.3345    0.0759    0.0000 O   0  0
   -0.5138   -0.7483    0.0000 O   0  0
   -0.5138    0.9000    0.0000 O   0  0
   -2.1621    0.0759    0.0000 P   0  0
   -2.9862    0.0759    0.0000 O   0  0
   -2.1655   -0.7483    0.0000 O   0  0
   -2.1655    0.9000    0.0000 O   0  0
   -3.6862   -0.3276    0.0000 C   0  0  2  0  0  0
   -3.6931   -1.1414    0.0000 C   0  0  1  0  0  0
   -4.3862    0.0793    0.0000 O   0  0
   -4.4000   -1.5448    0.0000 C   0  0
   -2.9793   -1.5586    0.0000 O   0  0
   -5.0931   -0.3172    0.0000 C   0  0  1  0  0  0
   -5.1000   -1.1310    0.0000 C   0  0  1  0  0  0
   -4.4069   -2.3690    0.0000 O   0  0
   -5.7897    0.0862    0.0000 C   0  0
   -5.8172   -1.5345    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  2  0
 31 34  1  1
 32 35  1  6
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C06617

> <Synonyms>
dTDP-3-oxo-6-deoxy-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-oxo-6-deoxy-alpha-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)C(=O)[C@@H]1O

> <MMDid>
4161

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.8655    0.3586    0.0000 C   0  0  2  0  0  0
    3.6724    0.5793    0.0000 N   0  0
    2.1966    0.8345    0.0000 O   0  0
    2.6138   -0.4276    0.0000 C   0  0
    4.2655   -0.0069    0.0000 C   0  0
    3.8828    1.3897    0.0000 C   0  0
    1.5310    0.3586    0.0000 C   0  0  1  0  0  0
    1.7828   -0.4276    0.0000 C   0  0  1  0  0  0
    5.0724    0.2172    0.0000 N   0  0
    4.0414   -0.8138    0.0000 O   0  0
    4.6862    1.6138    0.0000 C   0  0
    0.7483    0.6103    0.0000 C   0  0
    1.2931   -1.0966    0.0000 O   0  0
    5.2828    1.0276    0.0000 C   0  0
    4.9000    2.4276    0.0000 C   0  0
    0.1345    0.0655    0.0000 O   0  0
    6.0862    1.2483    0.0000 O   0  0
   -0.6862    0.0655    0.0000 P   0  0
   -1.5138    0.0655    0.0000 O   0  0
   -0.6897   -0.7586    0.0000 O   0  0
   -0.6862    0.8862    0.0000 O   0  0
   -2.3379    0.0655    0.0000 P   0  0
   -3.1621    0.0655    0.0000 O   0  0
   -2.3379   -0.7586    0.0000 O   0  0
   -2.3379    0.8862    0.0000 O   0  0
   -3.8690   -0.3448    0.0000 C   0  0  2  0  0  0
   -3.8690   -1.1690    0.0000 C   0  0  1  0  0  0
   -4.5931    0.0655    0.0000 O   0  0
   -4.5931   -1.5862    0.0000 C   0  0
   -3.1621   -1.5862    0.0000 O   0  0
   -5.3069   -0.3483    0.0000 C   0  0  1  0  0  0
   -5.3069   -1.1690    0.0000 C   0  0
   -4.5931   -2.4103    0.0000 O   0  0
   -6.0138    0.0655    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  2  0
 31 34  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C06618

> <Synonyms>
dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose

> <Canonical_Smiles>
C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O1

> <MMDid>
4162

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.8655    0.3586    0.0000 C   0  0  2  0  0  0
    3.6724    0.5828    0.0000 N   0  0
    2.1966    0.8310    0.0000 O   0  0
    2.6138   -0.4310    0.0000 C   0  0
    4.2655   -0.0069    0.0000 C   0  0
    3.8828    1.3897    0.0000 C   0  0
    1.5310    0.3586    0.0000 C   0  0  1  0  0  0
    1.7828   -0.4310    0.0000 C   0  0  1  0  0  0
    5.0724    0.2172    0.0000 N   0  0
    4.0414   -0.8138    0.0000 O   0  0
    4.6862    1.6103    0.0000 C   0  0
    0.7483    0.6138    0.0000 C   0  0
    1.2966   -1.1000    0.0000 O   0  0
    5.2828    1.0241    0.0000 C   0  0
    4.9000    2.4276    0.0000 C   0  0
    0.1345    0.0690    0.0000 O   0  0
    6.0862    1.2483    0.0000 O   0  0
   -0.6862    0.0690    0.0000 P   0  0
   -1.5138    0.0690    0.0000 O   0  0
   -0.6897   -0.7552    0.0000 O   0  0
   -0.6862    0.8897    0.0000 O   0  0
   -2.3379    0.0690    0.0000 P   0  0
   -3.1621    0.0690    0.0000 O   0  0
   -2.3379   -0.7552    0.0000 O   0  0
   -2.3379    0.8897    0.0000 O   0  0
   -3.8690   -0.3483    0.0000 C   0  0  2  0  0  0
   -3.8690   -1.1724    0.0000 C   0  0  1  0  0  0
   -4.5897    0.0690    0.0000 O   0  0
   -4.5897   -1.5828    0.0000 C   0  0  2  0  0  0
   -3.1621   -1.5828    0.0000 O   0  0
   -5.3069   -0.3483    0.0000 C   0  0  1  0  0  0
   -5.3069   -1.1724    0.0000 C   0  0
   -4.6000   -2.4172    0.0000 N   0  0
   -6.0138    0.0690    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C06619

> <Synonyms>
dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose

> <Canonical_Smiles>
C[C@@H]1C[C@H](N)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O1

> <MMDid>
4163

> <Molecular_Formula>
C16H27N3O13P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.101916

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.9483    0.3483    0.0000 C   0  0  2  0  0  0
    3.7552    0.5724    0.0000 N   0  0
    2.2793    0.8310    0.0000 O   0  0
    2.6966   -0.4310    0.0000 C   0  0
    4.3517   -0.0138    0.0000 C   0  0
    3.9655    1.3828    0.0000 C   0  0
    1.6207    0.3483    0.0000 C   0  0  1  0  0  0
    1.8690   -0.4310    0.0000 C   0  0  1  0  0  0
    5.1552    0.2138    0.0000 N   0  0
    4.1241   -0.8172    0.0000 O   0  0
    4.7724    1.6069    0.0000 C   0  0
    0.8345    0.6138    0.0000 C   0  0
    1.3793   -1.1000    0.0000 O   0  0
    5.3655    1.0207    0.0000 C   0  0
    4.9828    2.4241    0.0000 C   0  0
    0.2207    0.0586    0.0000 O   0  0
    6.1724    1.2448    0.0000 O   0  0
   -0.6034    0.0621    0.0000 P   0  0
   -1.4276    0.0621    0.0000 O   0  0
   -0.6034   -0.7586    0.0000 O   0  0
   -0.6034    0.8862    0.0000 O   0  0
   -2.2483    0.0621    0.0000 P   0  0
   -3.0793    0.0690    0.0000 O   0  0
   -2.2483   -0.7586    0.0000 O   0  0
   -2.2483    0.8862    0.0000 O   0  0
   -3.7862   -0.3379    0.0000 C   0  0  2  0  0  0
   -3.7931   -1.1655    0.0000 C   0  0
   -4.5000    0.0759    0.0000 O   0  0
   -4.5138   -1.5759    0.0000 C   0  0
   -5.2172   -0.3276    0.0000 C   0  0  1  0  0  0
   -5.2241   -1.1517    0.0000 C   0  0
   -4.5172   -2.4138    0.0000 O   0  0
   -5.9241    0.0862    0.0000 C   0  0
   -5.9517   -1.5621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  1
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C06620

> <Synonyms>
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3,4-dioxo-2,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](CC(=O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
4164

> <Molecular_Formula>
C16H22N2O14P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.054632

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.9483    0.3517    0.0000 C   0  0  2  0  0  0
    3.7552    0.5724    0.0000 N   0  0
    2.2793    0.8310    0.0000 O   0  0
    2.6966   -0.4310    0.0000 C   0  0
    4.3517   -0.0138    0.0000 C   0  0
    3.9655    1.3828    0.0000 C   0  0
    1.6172    0.3517    0.0000 C   0  0  1  0  0  0
    1.8655   -0.4310    0.0000 C   0  0  1  0  0  0
    5.1552    0.2103    0.0000 N   0  0
    4.1379   -0.8241    0.0000 O   0  0
    4.7690    1.6069    0.0000 C   0  0
    0.8345    0.6138    0.0000 C   0  0
    1.3793   -1.1000    0.0000 O   0  0
    5.3655    1.0207    0.0000 C   0  0
    4.9828    2.4172    0.0000 C   0  0
    0.2207    0.0586    0.0000 O   0  0
    6.1724    1.2448    0.0000 O   0  0
   -0.6034    0.0586    0.0000 P   0  0
   -1.4276    0.0586    0.0000 O   0  0
   -0.6069   -0.7621    0.0000 O   0  0
   -0.6034    0.8862    0.0000 O   0  0
   -2.2483    0.0586    0.0000 P   0  0
   -3.0793    0.0690    0.0000 O   0  0
   -2.2483   -0.7621    0.0000 O   0  0
   -2.2483    0.8862    0.0000 O   0  0
   -3.7862   -0.3414    0.0000 C   0  0  2  0  0  0
   -3.7931   -1.1655    0.0000 C   0  0
   -4.5000    0.0793    0.0000 O   0  0
   -4.5138   -1.5724    0.0000 C   0  0  2  0  0  0
   -5.2172   -0.3276    0.0000 C   0  0  1  0  0  0
   -5.2241   -1.1517    0.0000 C   0  0
   -4.5207   -2.4138    0.0000 O   0  0
   -5.9241    0.0862    0.0000 C   0  0
   -5.9517   -1.5621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  1
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C06621

> <Synonyms>
dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
4165

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.9483    0.3517    0.0000 C   0  0  2  0  0  0
    3.7552    0.5724    0.0000 N   0  0
    2.2793    0.8310    0.0000 O   0  0
    2.6966   -0.4310    0.0000 C   0  0
    4.3517   -0.0138    0.0000 C   0  0
    3.9655    1.3828    0.0000 C   0  0
    1.6207    0.3517    0.0000 C   0  0  1  0  0  0
    1.8690   -0.4310    0.0000 C   0  0  1  0  0  0
    5.1552    0.2103    0.0000 N   0  0
    4.1241   -0.8172    0.0000 O   0  0
    4.7724    1.6069    0.0000 C   0  0
    0.8345    0.6138    0.0000 C   0  0
    1.3793   -1.1000    0.0000 O   0  0
    5.3655    1.0207    0.0000 C   0  0
    4.9828    2.4172    0.0000 C   0  0
    0.2207    0.0586    0.0000 O   0  0
    6.1724    1.2448    0.0000 O   0  0
   -0.6034    0.0586    0.0000 P   0  0
   -1.4276    0.0586    0.0000 O   0  0
   -0.6034   -0.7621    0.0000 O   0  0
   -0.6034    0.8862    0.0000 O   0  0
   -2.2483    0.0586    0.0000 P   0  0
   -3.0793    0.0690    0.0000 O   0  0
   -2.2483   -0.7621    0.0000 O   0  0
   -2.2483    0.8862    0.0000 O   0  0
   -3.7862   -0.3414    0.0000 C   0  0  2  0  0  0
   -3.7931   -1.1655    0.0000 C   0  0
   -4.5000    0.0793    0.0000 O   0  0
   -4.5103   -1.5724    0.0000 C   0  0  2  0  0  0
   -5.2172   -0.3276    0.0000 C   0  0  2  0  0  0
   -5.2241   -1.1517    0.0000 C   0  0
   -4.5172   -2.4138    0.0000 O   0  0
   -5.9241    0.0862    0.0000 C   0  0
   -5.9517   -1.5621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  6
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C06622

> <Synonyms>
dTDP-4-oxo-2,6-dideoxy-L-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-2,6-dideoxy-L-glucose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
4166

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.0690    0.4069    0.0000 C   0  0  2  0  0  0
    3.8621    0.6655    0.0000 N   0  0
    2.4241    0.8793    0.0000 O   0  0
    2.8276   -0.4034    0.0000 C   0  0
    4.4828    0.1138    0.0000 C   0  0
    4.0345    1.4724    0.0000 C   0  0
    1.7517    0.3862    0.0000 C   0  0  1  0  0  0
    1.9966   -0.4034    0.0000 C   0  0  1  0  0  0
    5.2724    0.3724    0.0000 N   0  0
    4.3172   -0.6966    0.0000 O   0  0
    4.8138    1.7379    0.0000 C   0  0
    0.9621    0.6414    0.0000 C   0  0
    1.5069   -1.0690    0.0000 O   0  0
    5.4414    1.1862    0.0000 C   0  0
    4.9793    2.5483    0.0000 C   0  0
    0.3483    0.0897    0.0000 O   0  0
    6.2276    1.4414    0.0000 O   0  0
   -0.4759    0.0897    0.0000 P   0  0
   -1.3000    0.0897    0.0000 O   0  0
   -0.4793   -0.7379    0.0000 O   0  0
   -0.4793    0.9138    0.0000 O   0  0
   -2.1241    0.0897    0.0000 P   0  0
   -2.9517    0.0897    0.0000 O   0  0
   -2.1310   -0.7379    0.0000 O   0  0
   -2.1310    0.9138    0.0000 O   0  0
   -3.6517   -0.3172    0.0000 C   0  0  2  0  0  0
   -3.6552   -1.1276    0.0000 C   0  0
   -4.3517    0.0931    0.0000 O   0  0
   -4.3621   -1.5310    0.0000 C   0  0  1  0  0  0
   -5.0552   -0.3034    0.0000 C   0  0  2  0  0  0
   -5.0621   -1.1172    0.0000 C   0  0
   -4.8069   -2.2655    0.0000 C   0  0
   -3.7690   -2.0828    0.0000 O   0  0
   -5.7552    0.1000    0.0000 C   0  0
   -5.7828   -1.5241    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 29 33  1  1
 30 34  1  6
 31 35  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C06623

> <Synonyms>
dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
4167

> <Molecular_Formula>
C17H26N2O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.085932

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   23.3688  -17.1859    0.0000 C   0  0  1  0  0  0
   23.3455  -18.5596    0.0000 C   0  0  2  0  0  0
   22.1872  -16.4874    0.0000 C   0  0  2  0  0  0
   24.5678  -16.5107    0.0000 C   0  0  1  0  0  0
   22.1579  -19.2348    0.0000 C   0  0
   24.5271  -19.2640    0.0000 C   0  0
   23.3338  -19.9275    0.0000 O   0  0
   20.9823  -17.1626    0.0000 C   0  0  1  0  0  0
   22.1755  -14.8222    0.0000 O   0  0
   25.7436  -17.2151    0.0000 C   0  0
   24.5853  -15.1370    0.0000 N   0  0
   20.9706  -18.5363    0.0000 C   0  0
   22.2163  -20.6143    0.0000 O   0  0
   25.7260  -18.5945    0.0000 C   0  0
   24.5037  -20.6376    0.0000 O   0  0
   19.7948  -16.4640    0.0000 C   0  0  2  0  0  0
   26.9542  -16.5456    0.0000 O   0  0
   25.7901  -14.4618    0.0000 C   0  0
   24.5970  -13.4723    0.0000 C   0  0
   19.7831  -19.2231    0.0000 C   0  0
   26.9135  -19.2988    0.0000 C   0  0
   18.5958  -17.1509    0.0000 C   0  0
   19.8007  -14.6708    0.0000 C   0  0
   18.5899  -18.5305    0.0000 C   0  0
   19.7774  -20.6027    0.0000 O   0  0
   28.1125  -18.6294    0.0000 N   0  0
   26.8901  -20.6783    0.0000 O   0  0
   17.4025  -16.4640    0.0000 C   0  0
   17.4025  -19.2174    0.0000 C   0  0
   16.2094  -17.1509    0.0000 C   0  0
   16.2094  -18.5305    0.0000 C   0  0
   17.4083  -20.5968    0.0000 O   0  0
   18.5830  -15.7644    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  6
  5 12  2  0
  5 13  1  0
  6 14  1  0
  6 15  2  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
 16 22  1  0
 16 23  1  6
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 22 28  2  0
 24 29  2  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
  8 12  1  1
 10 14  2  0
 22 24  1  0
 30 31  2  0
 16 33  1  1
M  END
> <Source_Id>
C06624
LMPK07000005

> <Synonyms>
Oxytetracycline
 Oxytetracycline anhydrous
LMPK07000005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Oxytetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
4168

> <Molecular_Formula>
C22H24N2O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.148183

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    0.4138    2.1931    0.0000 N   0  0
   -0.2862    2.0035    0.0000 C   0  0  2  0  0  0
    0.9828    1.7414    0.0000 C   0  0
    0.6759    2.8724    0.0000 C   0  0
   -0.8759    2.4345    0.0000 O   0  0
   -0.5034    1.3310    0.0000 C   0  0  1  0  0  0
    1.5931    2.1379    0.0000 C   0  0
    1.0241    1.0172    0.0000 N   0  0
    1.4000    2.8379    0.0000 N   0  0
   -1.4621    2.0138    0.0000 C   0  0  1  0  0  0
   -1.2379    1.3310    0.0000 C   0  0  1  0  0  0
   -0.0724    0.7483    0.0000 O   0  0
    2.2414    1.8138    0.0000 C   0  0
    1.6759    0.6862    0.0000 C   0  0
   -2.1379    2.2276    0.0000 C   0  0
   -1.6000    0.8138    0.0000 O   0  0
    2.2828    1.0862    0.0000 N   0  0
    2.8690    2.1759    0.0000 N   0  0
   -3.1172    1.7621    0.0000 O   0  0
   -2.3655    0.8207    0.0000 P   0  0
   -4.3207    1.2448    0.0000 P   0  0
   -3.0690    0.8034    0.0000 O   0  0
   -2.3724    0.0966    0.0000 O   0  0
   -2.3103    1.5035    0.0000 O   0  0
   -4.3241   -0.2103    0.0000 O   0  0
   -4.3310    1.9517    0.0000 O   0  0
   -5.0448    1.2552    0.0000 O   0  0
   -4.3241   -1.6965    0.0000 P   0  0
   -3.5414   -1.6965    0.0000 O   0  0
   -4.3276   -2.4793    0.0000 O   0  0
   -5.0379   -1.6965    0.0000 O   0  0
   -2.8655   -1.3035    0.0000 C   0  0
   -2.1897   -1.6931    0.0000 C   0  0
   -1.5103   -1.3000    0.0000 C   0  0
   -2.1862   -2.4759    0.0000 C   0  0
   -2.1931   -0.9103    0.0000 C   0  0
   -0.8828   -1.6621    0.0000 C   0  0
   -1.5138   -0.5172    0.0000 O   0  0
   -0.2069   -1.2690    0.0000 N   0  0
   -0.8862   -2.4448    0.0000 O   0  0
    0.4690   -1.6586    0.0000 C   0  0
    1.1448   -1.2655    0.0000 C   0  0
    1.8207   -1.6552    0.0000 C   0  0
    2.5000   -1.2621    0.0000 N   0  0
    1.8172   -2.4379    0.0000 O   0  0
    3.1759   -1.6517    0.0000 C   0  0
    3.8517   -1.2552    0.0000 C   0  0
    4.5276   -1.6448    0.0000 S   0  0
    5.2035   -1.2517    0.0000 C   0  0
    5.8793   -1.6414    0.0000 C   0  0
    5.2000   -0.4690    0.0000 O   0  0
    6.5552   -1.2483    0.0000 C   0  0
    7.2310   -1.6379    0.0000 N   0  0
    6.5517   -0.4655    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C06625

> <Synonyms>
Malonamoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonamoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)N

> <MMDid>
4169

> <Molecular_Formula>
C24H39N8O18P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.131594

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    0.9034   -0.2517    0.0000 C   0  0  2  0  0  0
    0.9172    0.5759    0.0000 C   0  0
    0.1897   -0.6552    0.0000 C   0  0
    1.6103   -0.6724    0.0000 C   0  0
    0.8966   -1.0759    0.0000 O   0  0
    0.2034    1.0000    0.0000 C   0  0
    1.6345    0.9828    0.0000 C   0  0
   -0.5241   -0.2379    0.0000 C   0  0
    0.1828   -1.4862    0.0000 O   0  0
    2.3345   -0.2724    0.0000 C   0  0
    1.6000   -1.5000    0.0000 O   0  0
   -0.5172    0.5897    0.0000 C   0  0
    2.3448    0.5552    0.0000 C   0  0
    1.6310    1.8069    0.0000 O   0  0
   -1.2414   -0.6483    0.0000 C   0  0
    3.0448   -0.6931    0.0000 C   0  0
   -1.2345    1.0103    0.0000 C   0  0
    3.0690    0.9621    0.0000 O   0  0
   -1.9586   -0.2345    0.0000 C   0  0
   -1.2483   -1.4724    0.0000 O   0  0
    3.7724   -0.2897    0.0000 N   0  0
    3.0345   -1.5241    0.0000 O   0  0
   -1.9552    0.5966    0.0000 C   0  0
   -1.2310    1.8379    0.0000 C   0  0
   -2.6690   -0.6448    0.0000 C   0  0
   -2.6690    1.0138    0.0000 C   0  0
   -3.3897   -0.2345    0.0000 C   0  0
   -2.6690   -1.4759    0.0000 O   0  0
   -3.3897    0.5966    0.0000 C   0  0
   -2.6690    1.8379    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
 10 16  1  0
 12 17  2  0
 13 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 17 24  1  0
 19 25  2  0
 23 26  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
  8 12  1  0
 10 13  2  0
 19 23  1  0
 27 29  2  0
M  END
> <Source_Id>
C06626
LMPK07000006

> <Synonyms>
4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
LMPK07000006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline

> <Canonical_Smiles>
Cc1c2CC3C(=O)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)ccc(Cl)c14)O

> <MMDid>
4170

> <Molecular_Formula>
C20H14ClNO8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.04079671

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   -0.6172   -0.1759    0.0000 C   0  0
   -0.6103    0.6517    0.0000 C   0  0
    0.0966   -0.5931    0.0000 C   0  0
   -1.3345   -0.5862    0.0000 C   0  0
    0.1103    1.0621    0.0000 C   0  0
   -1.3276    1.0724    0.0000 C   0  0
    0.8138   -0.1862    0.0000 C   0  0  1  0  0  0
    0.0897   -1.4207    0.0000 O   0  0
   -2.0483   -0.1690    0.0000 C   0  0
   -1.3414   -1.4069    0.0000 O   0  0
    0.8241    0.6414    0.0000 C   0  0
   -2.0448    0.6586    0.0000 C   0  0
   -1.3207    1.9035    0.0000 C   0  0
    1.5207   -0.6069    0.0000 C   0  0
    0.8034   -1.0103    0.0000 O   0  0
   -2.7621   -0.5828    0.0000 C   0  0
    1.5414    1.0448    0.0000 C   0  0
   -2.7621    1.0759    0.0000 C   0  0
    2.2414   -0.2069    0.0000 C   0  0
    1.5069   -1.4379    0.0000 O   0  0
   -3.4828   -0.1690    0.0000 C   0  0
   -2.7621   -1.4103    0.0000 O   0  0
    2.2517    0.6207    0.0000 C   0  0
    1.5379    1.8724    0.0000 O   0  0
   -3.4828    0.6586    0.0000 C   0  0
    2.9552   -0.6310    0.0000 C   0  0
    2.9793    1.0241    0.0000 O   0  0
    3.6793   -0.2276    0.0000 N   0  0
    2.9414   -1.4586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  2  0
 16 21  2  0
 16 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  2  0
 19 26  1  0
 23 27  1  0
 26 28  1  0
 26 29  2  0
  7 11  1  0
  9 12  1  0
 19 23  2  0
 21 25  1  0
M  END
> <Source_Id>
C06627
LMPK07000007

> <Synonyms>
4-Dedimethylamino-4-oxo-anhydrotetracycline
LMPK07000007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Dedimethylamino-4-oxo-anhydrotetracycline

> <Canonical_Smiles>
Cc1c2CC3C(=O)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)cccc14)O

> <MMDid>
4171

> <Molecular_Formula>
C20H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.079769

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   -0.5862   -0.2103    0.0000 C   0  0
   -0.5793    0.6172    0.0000 C   0  0
    0.1241   -0.6276    0.0000 C   0  0
   -1.3035   -0.6207    0.0000 C   0  0
    0.1414    1.0276    0.0000 C   0  0
   -1.2966    1.0379    0.0000 C   0  0
    0.8414   -0.2241    0.0000 C   0  0
    0.1207   -1.4586    0.0000 O   0  0
   -2.0207   -0.2069    0.0000 C   0  0
   -1.3138   -1.4448    0.0000 O   0  0
    0.8517    0.6034    0.0000 C   0  0
   -2.0172    0.6241    0.0000 C   0  0
   -1.2931    1.8655    0.0000 C   0  0
    1.5483   -0.6448    0.0000 C   0  0
   -2.7345   -0.6172    0.0000 C   0  0
    1.5724    1.0103    0.0000 C   0  0
   -2.7345    1.0379    0.0000 C   0  0
    2.2690   -0.2448    0.0000 C   0  0
    1.5345   -1.4724    0.0000 O   0  0
   -3.4552   -0.2069    0.0000 C   0  0
   -2.7310   -1.4483    0.0000 O   0  0
    2.2828    0.5828    0.0000 C   0  0
    1.5655    1.8345    0.0000 O   0  0
   -3.4552    0.6241    0.0000 C   0  0
    2.9828   -0.6655    0.0000 C   0  0
    3.0069    0.9897    0.0000 O   0  0
    3.7069   -0.2655    0.0000 N   0  0
    2.9724   -1.4966    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  2  0
 18 25  1  0
 22 26  1  0
 25 27  1  0
 25 28  2  0
  7 11  1  0
  9 12  1  0
 18 22  2  0
 20 24  1  0
M  END
> <Source_Id>
C06628

> <Synonyms>
4-Hydroxy-6-methylpretetramide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-6-methylpretetramide

> <Canonical_Smiles>
Cc1c2cccc(O)c2c(O)c3c(O)c4c(O)c(C(=O)N)c(O)c(O)c4cc13

> <MMDid>
4172

> <Molecular_Formula>
C20H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.084854

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   -0.5310   -0.1414    0.0000 C   0  0
   -0.5207    0.6862    0.0000 C   0  0
    0.1828   -0.5586    0.0000 C   0  0
   -1.2448   -0.5552    0.0000 C   0  0
    0.1966    1.0931    0.0000 C   0  0
   -1.2379    1.1035    0.0000 C   0  0
    0.9000   -0.1552    0.0000 C   0  0
    0.1759   -1.3897    0.0000 O   0  0
   -1.9621   -0.1379    0.0000 C   0  0
   -1.2552   -1.3759    0.0000 O   0  0
    0.9103    0.6724    0.0000 C   0  0
   -1.9586    0.6897    0.0000 C   0  0
   -1.2345    1.9345    0.0000 C   0  0
    1.6069   -0.5759    0.0000 C   0  0
   -2.6759   -0.5517    0.0000 C   0  0
    1.6310    1.0759    0.0000 C   0  0
   -2.6759    1.1069    0.0000 C   0  0
    2.3276   -0.1759    0.0000 C   0  0
    1.5931   -1.4069    0.0000 O   0  0
   -3.3966   -0.1379    0.0000 C   0  0
   -2.6724   -1.3793    0.0000 O   0  0
    2.3414    0.6517    0.0000 C   0  0
   -3.3966    0.6897    0.0000 C   0  0
    3.0414   -0.6000    0.0000 C   0  0
    3.0655    1.0586    0.0000 O   0  0
    3.7655   -0.1966    0.0000 N   0  0
    3.0276   -1.4276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  2  0
 18 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  2  0
  7 11  1  0
  9 12  1  0
 18 22  2  0
 20 23  1  0
M  END
> <Source_Id>
C06629

> <Synonyms>
6-Methylpretetramide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methylpretetramide

> <Canonical_Smiles>
Cc1c2cccc(O)c2c(O)c3c(O)c4c(O)c(C(=O)N)c(O)cc4cc13

> <MMDid>
4173

> <Molecular_Formula>
C20H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.089939

$$$$

  SciTegic01210910582D

 38 39  0  0  1  0            999 V2000
    1.2690   -2.0138    0.0000 C   0  0  1  0  0  0
    0.5138   -1.5655    0.0000 O   0  0
    1.2586   -2.8966    0.0000 C   0  0
    2.0345   -1.5759    0.0000 O   0  0
   -0.1414   -0.5655    0.0000 C   0  0  1  0  0  0
    2.0172   -3.3414    0.0000 C   0  0  1  0  0  0
    2.7931   -2.0276    0.0000 C   0  0  2  0  0  0
   -0.1414    0.2414    0.0000 C   0  0  1  0  0  0
   -0.8414   -0.9724    0.0000 C   0  0  2  0  0  0
    2.7862   -2.9069    0.0000 C   0  0  2  0  0  0
    2.4690   -3.9207    0.0000 C   0  0
    1.7069   -3.8793    0.0000 O   0  0
    3.5586   -1.5724    0.0000 C   0  0
    0.5552    0.6414    0.0000 C   0  0  2  0  0  0
   -0.7172    0.8138    0.0000 C   0  0
   -1.5379   -0.5655    0.0000 C   0  0
   -0.8414   -1.7759    0.0000 C   0  0
    3.5483   -3.3483    0.0000 O   0  0
    0.5552    1.4483    0.0000 C   0  0  2  0  0  0
    1.2448    0.2414    0.0000 O   0  0
   -1.5379    0.2414    0.0000 O   0  0
   -2.2345   -0.9724    0.0000 O   0  0
   -0.1414    1.8517    0.0000 C   0  0
    1.3207    1.2414    0.0000 C   0  0
    1.2448    1.8517    0.0000 O   0  0
   -2.2345    0.6414    0.0000 C   0  0  1  0  0  0
   -0.1414    2.6552    0.0000 C   0  0  2  0  0  0
   -2.2345    1.4483    0.0000 C   0  0  1  0  0  0
   -2.9379    0.2483    0.0000 C   0  0
   -0.8414    3.0621    0.0000 C   0  0
    0.5552    3.0621    0.0000 C   0  0
   -1.5379    1.8517    0.0000 C   0  0  1  0  0  0
   -2.9724    1.8724    0.0000 C   0  0
   -2.9448   -0.5552    0.0000 C   0  0
   -1.5379    2.6552    0.0000 C   0  0  1  0  0  0
   -0.8414    3.8690    0.0000 O   0  0
   -0.8448    1.4517    0.0000 O   0  0
   -2.2345    3.0621    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  6 12  1  6
  7 13  1  1
  8 14  1  0
  8 15  1  6
  9 16  1  0
  9 17  1  1
 10 18  1  6
 14 19  1  0
 14 20  1  6
 16 21  1  0
 16 22  2  0
 19 23  1  0
 19 24  1  6
 19 25  1  1
 21 26  1  0
 23 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 27 31  1  6
 28 32  1  0
 28 33  1  6
 29 34  1  0
 30 35  1  0
 30 36  2  0
 32 37  1  1
 35 38  1  1
  7 10  1  0
 32 35  1  0
M  END
> <Source_Id>
C06630

> <Synonyms>
3-O-Mycarosylerythronolide B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-Mycarosylerythronolide B

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

> <MMDid>
4174

> <Molecular_Formula>
C28H50O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.3404

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.0759    0.3931    0.0000 C   0  0  2  0  0  0
    3.8828    0.6172    0.0000 N   0  0
    2.4069    0.8759    0.0000 O   0  0
    2.8241   -0.3862    0.0000 C   0  0
    4.4759    0.0310    0.0000 C   0  0
    4.0931    1.4276    0.0000 C   0  0
    1.7448    0.3931    0.0000 C   0  0  1  0  0  0
    1.9931   -0.3862    0.0000 C   0  0  1  0  0  0
    5.2828    0.2552    0.0000 N   0  0
    4.2655   -0.7793    0.0000 O   0  0
    4.8966    1.6517    0.0000 C   0  0
    0.9621    0.6586    0.0000 C   0  0
    1.5035   -1.0552    0.0000 O   0  0
    5.4931    1.0655    0.0000 C   0  0
    5.1069    2.4621    0.0000 C   0  0
    0.3483    0.1034    0.0000 O   0  0
    6.3000    1.2897    0.0000 O   0  0
   -0.4759    0.1034    0.0000 P   0  0
   -1.3035    0.1034    0.0000 O   0  0
   -0.4793   -0.7172    0.0000 O   0  0
   -0.4759    0.9310    0.0000 O   0  0
   -2.1241    0.1034    0.0000 P   0  0
   -2.9517    0.1138    0.0000 O   0  0
   -2.1241   -0.7172    0.0000 O   0  0
   -2.1241    0.9310    0.0000 O   0  0
   -3.6586   -0.2966    0.0000 C   0  0  2  0  0  0
   -3.6655   -1.1207    0.0000 C   0  0
   -4.3724    0.1172    0.0000 O   0  0
   -4.3862   -1.5310    0.0000 C   0  0  1  0  0  0
   -5.0931   -0.2828    0.0000 C   0  0  2  0  0  0
   -5.0966   -1.1069    0.0000 C   0  0  2  0  0  0
   -5.0828   -1.9759    0.0000 C   0  0
   -3.6414   -1.8828    0.0000 O   0  0
   -5.7966    0.1241    0.0000 C   0  0
   -5.8103   -1.5207    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 29 33  1  1
 30 34  1  6
 31 35  1  1
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C06631

> <Synonyms>
dTDP-beta-L-mycarose
 dTDP-2,6-dideoxy-3-C-methyl-beta-L-ribo-hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-beta-L-mycarose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
4175

> <Molecular_Formula>
C17H28N2O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.101582

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    3.1517    0.4793    0.0000 C   0  0  2  0  0  0
    3.9379    0.7621    0.0000 N   0  0
    2.4759    0.9586    0.0000 O   0  0
    2.9414   -0.3207    0.0000 C   0  0
    4.5690    0.2276    0.0000 C   0  0
    4.0793    1.5828    0.0000 C   0  0
    1.8103    0.4759    0.0000 C   0  0  1  0  0  0
    2.0655   -0.3103    0.0000 C   0  0  1  0  0  0
    5.3552    0.5138    0.0000 N   0  0
    4.4241   -0.5931    0.0000 O   0  0
    4.8621    1.8690    0.0000 C   0  0
    1.0241    0.7379    0.0000 C   0  0
    1.5759   -0.9828    0.0000 O   0  0
    5.4966    1.3345    0.0000 C   0  0
    5.0069    2.6897    0.0000 C   0  0
    0.4103    0.1828    0.0000 O   0  0
    6.2828    1.6138    0.0000 O   0  0
   -0.4207    0.1862    0.0000 P   0  0
   -1.2483    0.1862    0.0000 O   0  0
   -0.4207   -0.6414    0.0000 O   0  0
   -0.4172    1.0138    0.0000 O   0  0
   -2.0724    0.1862    0.0000 P   0  0
   -2.9069    0.1931    0.0000 O   0  0
   -2.0724   -0.6414    0.0000 O   0  0
   -2.0724    1.0138    0.0000 O   0  0
   -3.6241   -0.2207    0.0000 C   0  0  2  0  0  0
   -3.6310   -1.0483    0.0000 C   0  0  1  0  0  0
   -4.3414    0.1966    0.0000 O   0  0
   -4.3517   -1.4586    0.0000 C   0  0  2  0  0  0
   -2.9035   -1.4655    0.0000 O   0  0
   -5.0552   -0.2069    0.0000 C   0  0  1  0  0  0
   -5.0621   -1.0379    0.0000 C   0  0
   -4.3621   -2.2828    0.0000 N   0  0
   -5.7690    0.2069    0.0000 C   0  0
   -5.0793   -2.6897    0.0000 C   0  0
   -3.6517   -2.7034    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 33 35  1  0
 33 36  1  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C06632

> <Synonyms>
dTDP-alpha-D-desosamine
 dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-alpha-D-desosamine

> <Canonical_Smiles>
C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O1)N(C)C

> <MMDid>
4176

> <Molecular_Formula>
C18H31N3O13P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.133216

$$$$

  SciTegic01210910582D

 49 51  0  0  1  0            999 V2000
   21.4958  -16.2920    0.0000 C   0  0  1  0  0  0
   20.2466  -17.0158    0.0000 C   0  0  2  0  0  0
   22.7099  -17.0099    0.0000 O   0  0
   21.4958  -14.8677    0.0000 C   0  0  2  0  0  0
   20.2466  -18.4517    0.0000 C   0  0  2  0  0  0
   19.2368  -15.9942    0.0000 C   0  0
   23.9416  -16.2920    0.0000 C   0  0
   20.2466  -14.1555    0.0000 C   0  0
   22.7042  -14.3949    0.0000 C   0  0
   21.7059  -13.4200    0.0000 O   0  0
   21.4842  -19.0763    0.0000 O   0  0
   19.0149  -19.1638    0.0000 C   0  0  2  0  0  0
   24.6421  -17.5178    0.0000 C   0  0  1  0  0  0
   24.6479  -15.0837    0.0000 O   0  0
   20.2466  -12.7137    0.0000 C   0  0  2  0  0  0
   22.1670  -20.2555    0.0000 C   0  0
   17.7833  -18.4517    0.0000 C   0  0
   19.0149  -20.6058    0.0000 C   0  0
   26.0431  -17.5237    0.0000 C   0  0  2  0  0  0
   23.8482  -18.6560    0.0000 O   0  0
   26.0488  -15.0837    0.0000 C   0  0  1  0  0  0
   19.0149  -11.9957    0.0000 C   0  0
   21.4958  -11.9957    0.0000 C   0  0
   22.1613  -21.6155    0.0000 C   0  0
   23.3403  -19.5784    0.0000 O   0  0
   17.7833  -17.0158    0.0000 O   0  0
   16.9486  -19.0296    0.0000 O   0  0
   26.7493  -16.2978    0.0000 C   0  0
   27.1813  -18.5568    0.0000 N   0  0
   26.7493  -13.8520    0.0000 C   0  0
   17.7833  -12.7137    0.0000 C   0  0  1  0  0  0
   19.0149  -10.5715    0.0000 O   0  0
   23.3229  -22.3043    0.0000 C   0  0  1  0  0  0
   24.5136  -20.2730    0.0000 C   0  0  2  0  0  0
   16.5283  -16.2920    0.0000 C   0  0  1  0  0  0
   28.2728  -17.8389    0.0000 C   0  0
   28.3429  -19.2690    0.0000 C   0  0
   17.7833  -14.1555    0.0000 C   0  0  2  0  0  0
   16.5283  -11.9957    0.0000 C   0  0
   24.5079  -21.6389    0.0000 C   0  0  2  0  0  0
   24.1867  -23.3608    0.0000 C   0  0
   22.4882  -23.4309    0.0000 O   0  0
   25.6752  -19.5784    0.0000 C   0  0
   16.5283  -14.8677    0.0000 C   0  0  1  0  0  0
   15.2849  -17.0042    0.0000 C   0  0
   19.0091  -14.8619    0.0000 O   0  0
   25.6695  -22.2986    0.0000 O   0  0
   15.3257  -14.0621    0.0000 C   0  0
   15.2732  -18.4342    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  1  0
 15 23  1  6
 16 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  2  0
 19 28  1  0
 19 29  1  6
 21 30  1  6
 22 31  1  0
 22 32  2  0
 24 33  1  0
 25 34  1  0
 26 35  1  0
 29 36  1  0
 29 37  1  0
 31 38  1  0
 31 39  1  1
 33 40  1  0
 33 41  1  1
 33 42  1  6
 34 43  1  1
 35 44  1  0
 35 45  1  6
 38 46  1  1
 40 47  1  6
 44 48  1  6
 45 49  1  0
 21 28  1  0
 34 40  1  0
 38 44  1  0
M  END
> <Source_Id>
C06633
LMPK04000010

> <Synonyms>
Erythromycin D
LMPK04000010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Erythromycin D

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

> <MMDid>
4177

> <Molecular_Formula>
C36H65NO12

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.450679

$$$$

  SciTegic01210910582D

 52 55  0  0  1  0            999 V2000
   22.1774  -19.5770    0.0000 C   0  0
   21.4957  -18.4099    0.0000 O   0  0
   22.1717  -20.9230    0.0000 C   0  0
   20.6870  -20.6226    0.0000 O   0  0
   23.3389  -18.9068    0.0000 O   0  0
   20.2768  -17.7916    0.0000 C   0  0  2  0  0  0
   23.3157  -21.6048    0.0000 C   0  0  2  0  0  0
   19.0578  -19.9236    0.0000 C   0  0
   24.5001  -19.5942    0.0000 C   0  0  2  0  0  0
   19.0578  -18.4965    0.0000 C   0  0  1  0  0  0
   20.2768  -16.3705    0.0000 C   0  0  1  0  0  0
   24.4942  -20.9405    0.0000 C   0  0  2  0  0  0
   22.4896  -22.7198    0.0000 O   0  0
   24.1707  -22.6504    0.0000 C   0  0
   25.6439  -18.9068    0.0000 C   0  0
   17.8328  -17.7916    0.0000 C   0  0
   21.5131  -15.6541    0.0000 C   0  0  1  0  0  0
   19.2715  -15.3594    0.0000 C   0  0
   25.6382  -21.5991    0.0000 O   0  0
   23.0383  -23.9851    0.0000 C   0  0
   17.8328  -16.3705    0.0000 O   0  0
   17.0125  -18.3636    0.0000 O   0  0
   22.7148  -16.3647    0.0000 O   0  0
   21.5131  -14.2444    0.0000 C   0  0  2  0  0  0
   16.5908  -15.6541    0.0000 C   0  0  1  0  0  0
   23.9281  -15.6541    0.0000 C   0  0
   20.2768  -13.5395    0.0000 C   0  0
   22.7091  -13.7764    0.0000 C   0  0
   21.7153  -12.8115    0.0000 O   0  0
   16.5908  -14.2444    0.0000 C   0  0  1  0  0  0
   15.3602  -16.3590    0.0000 C   0  0
   24.6271  -16.8673    0.0000 C   0  0  1  0  0  0
   24.6330  -14.4523    0.0000 O   0  0
   20.2768  -12.1125    0.0000 C   0  0  2  0  0  0
   17.8328  -13.5395    0.0000 C   0  0  1  0  0  0
   15.4065  -13.4470    0.0000 C   0  0
   16.6428  -12.8636    0.0000 O   0  0
   15.3487  -17.7744    0.0000 C   0  0
   26.0137  -16.8673    0.0000 C   0  0  2  0  0  0
   23.8413  -17.9939    0.0000 O   0  0
   26.0194  -14.4582    0.0000 C   0  0  1  0  0  0
   19.0578  -11.4018    0.0000 C   0  0
   21.5131  -11.4018    0.0000 C   0  0
   17.8328  -12.1125    0.0000 C   0  0  2  0  0  0
   19.0462  -14.2328    0.0000 O   0  0
   26.7070  -15.6598    0.0000 C   0  0
   27.1403  -17.8957    0.0000 N   0  0
   26.7070  -13.2391    0.0000 C   0  0
   19.0578   -9.9923    0.0000 O   0  0
   16.5908  -11.4018    0.0000 C   0  0
   28.2149  -17.1793    0.0000 C   0  0
   28.2843  -18.6005    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  7 14  1  1
  9 15  1  1
 10 16  1  0
 11 17  1  0
 11 18  1  6
 12 19  1  6
 13 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  6
 17 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  6
 24 29  1  1
 25 30  1  0
 25 31  1  6
 26 32  1  0
 26 33  1  0
 27 34  1  0
 30 35  1  0
 30 36  1  6
 30 37  1  1
 31 38  1  0
 32 39  1  0
 32 40  1  1
 33 41  1  0
 34 42  1  0
 34 43  1  6
 35 44  1  0
 35 45  1  1
 39 46  1  0
 39 47  1  6
 41 48  1  6
 42 49  2  0
 44 50  1  1
 47 51  1  0
 47 52  1  0
 10  8  1  1
  9 12  1  0
 41 46  1  0
 42 44  1  0
M  END
> <Source_Id>
C06634
LMPK04000011

> <Synonyms>
Erythromycin E
LMPK04000011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Erythromycin E

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@@H]2COC3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](OC4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
4178

> <Molecular_Formula>
C37H65NO14

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.440509

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   -1.4276   -0.3586    0.0000 C   0  0  2  0  0  0
   -1.4276    0.4621    0.0000 C   0  0  1  0  0  0
   -0.7207   -0.7724    0.0000 O   0  0
   -2.1448   -0.7586    0.0000 C   0  0
   -0.7207    0.8724    0.0000 C   0  0  1  0  0  0
   -2.1448    0.8724    0.0000 C   0  0
   -0.7207   -1.5931    0.0000 C   0  0
   -2.1517   -1.5828    0.0000 C   0  0
   -0.7207    1.6931    0.0000 C   0  0  2  0  0  0
   -0.0103    0.4655    0.0000 O   0  0
   -0.0069   -2.0000    0.0000 C   0  0  1  0  0  0
   -1.4276   -2.0000    0.0000 O   0  0
   -0.0069    2.1034    0.0000 C   0  0
   -1.4276    2.1034    0.0000 C   0  0
    0.7034   -1.5931    0.0000 C   0  0  2  0  0  0
   -0.0069   -2.8207    0.0000 C   0  0
    0.7034    1.6931    0.0000 C   0  0  1  0  0  0
   -0.0069    2.9241    0.0000 O   0  0
    0.7034   -0.7724    0.0000 C   0  0  1  0  0  0
    1.4103   -2.0000    0.0000 O   0  0
    0.7034    0.8724    0.0000 C   0  0
    1.4172    2.1034    0.0000 C   0  0
    1.4172   -0.3586    0.0000 C   0  0  2  0  0  0
   -0.0103   -0.3586    0.0000 C   0  0
    1.4172    0.4621    0.0000 C   0  0  1  0  0  0
    2.1172   -0.7724    0.0000 O   0  0
    2.3724    0.2414    0.0000 C   0  0
    2.1172    0.8724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  2  0
  9 13  1  0
  9 14  1  1
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  2  0
 15 19  1  0
 15 20  1  6
 17 21  1  0
 17 22  1  6
 19 23  1  0
 19 24  1  6
 21 25  1  0
 23 26  1  6
 25 27  1  6
 25 28  1  1
 23 25  1  0
M  END
> <Source_Id>
C06635

> <Synonyms>
Erythronolide B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erythronolide B

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

> <MMDid>
4179

> <Molecular_Formula>
C21H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.261755

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0000    0.5552    0.0000 C   0  0
    0.7138    0.1379    0.0000 C   0  0
   -0.7172    0.1379    0.0000 C   0  0
    0.0034    1.3828    0.0000 C   0  0
    0.7138   -0.6931    0.0000 C   0  0
    1.4345    0.5517    0.0000 C   0  0
   -0.7172   -0.6897    0.0000 C   0  0
   -1.4345    0.5552    0.0000 C   0  0
    0.7172    1.7966    0.0000 Cl  0  0
   -0.7172    1.7966    0.0000 Cl  0  0
    1.4345   -1.1035    0.0000 C   0  0
    2.1517    0.1379    0.0000 C   0  0
   -1.4345   -1.1035    0.0000 C   0  0
   -2.1552    0.1379    0.0000 C   0  0
    2.1517   -0.6931    0.0000 C   0  0
   -2.1552   -0.6897    0.0000 C   0  0
    2.8724   -1.1035    0.0000 Cl  0  0
   -2.8690   -1.1035    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
 11 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 12 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C06636

> <Synonyms>
1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane
 DDD
 Dichlorodiphenyldichloroethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane

> <Canonical_Smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
4180

> <Molecular_Formula>
C14H10Cl4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.95366084

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.0414    0.6552    0.0000 C   0  0
    0.7552    0.2414    0.0000 C   0  0
   -0.6724    0.2448    0.0000 C   0  0
    0.0414    1.4793    0.0000 C   0  0
    0.7552   -0.5828    0.0000 C   0  0
    1.4724    0.6552    0.0000 C   0  0
   -0.6724   -0.5828    0.0000 C   0  0
   -1.3862    0.6552    0.0000 C   0  0
   -0.6724    1.8931    0.0000 Cl  0  0
    1.4724   -0.9966    0.0000 C   0  0
    2.1828    0.2414    0.0000 C   0  0
   -1.3862   -0.9931    0.0000 C   0  0
   -2.1000    0.2448    0.0000 C   0  0
    2.1828   -0.5828    0.0000 C   0  0
   -2.1000   -0.5828    0.0000 C   0  0
    2.9000   -0.9966    0.0000 Cl  0  0
   -2.8172   -0.9931    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
 10 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 11 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C06637

> <Synonyms>
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene
 DDMU

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Chloro-2,2-bis(4'-chlorophenyl)ethylene

> <Canonical_Smiles>
ClC=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
4181

> <Molecular_Formula>
C14H9Cl3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.97698313

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.0414    0.6552    0.0000 C   0  0
    0.7552    0.2414    0.0000 C   0  0
   -0.6724    0.2448    0.0000 C   0  0
    0.0414    1.4793    0.0000 C   0  0
    0.7552   -0.5828    0.0000 C   0  0
    1.4724    0.6552    0.0000 C   0  0
   -0.6724   -0.5828    0.0000 C   0  0
   -1.3862    0.6552    0.0000 C   0  0
   -0.6724    1.8931    0.0000 Cl  0  0
    1.4724   -0.9966    0.0000 C   0  0
    2.1828    0.2414    0.0000 C   0  0
   -1.3862   -0.9931    0.0000 C   0  0
   -2.1000    0.2448    0.0000 C   0  0
    2.1828   -0.5828    0.0000 C   0  0
   -2.1000   -0.5828    0.0000 C   0  0
    2.9000   -0.9966    0.0000 Cl  0  0
   -2.8172   -0.9931    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
 10 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 11 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C06638

> <Synonyms>
1-Chloro-2,2-bis(4'-chlorophenyl)ethane
 DDMS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Chloro-2,2-bis(4'-chlorophenyl)ethane

> <Canonical_Smiles>
ClCC(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
4182

> <Molecular_Formula>
C14H11Cl3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.99263313

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -0.0414    0.6552    0.0000 C   0  0
    0.6724    0.2414    0.0000 C   0  0
   -0.7586    0.2448    0.0000 C   0  0
   -0.0414    1.4793    0.0000 C   0  0
    0.6724   -0.5828    0.0000 C   0  0
    1.3897    0.6552    0.0000 C   0  0
   -0.7586   -0.5828    0.0000 C   0  0
   -1.4690    0.6552    0.0000 C   0  0
    0.6724    1.8931    0.0000 O   0  0
    1.3897   -0.9966    0.0000 C   0  0
    2.1000    0.2414    0.0000 C   0  0
   -1.4690   -0.9931    0.0000 C   0  0
   -2.1862    0.2448    0.0000 C   0  0
    2.1000   -0.5828    0.0000 C   0  0
   -2.1862   -0.5828    0.0000 C   0  0
    2.8138   -0.9966    0.0000 Cl  0  0
   -2.9000   -0.9931    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
 10 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 11 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C06639

> <Synonyms>
2,2-Bis(4'-chlorophenyl)ethanol
 DDOH

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Bis(4'-chlorophenyl)ethanol

> <Canonical_Smiles>
OCC(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
4183

> <Molecular_Formula>
C14H12Cl2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.02652042

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.0000    0.5517    0.0000 C   0  0
    0.7172    0.1379    0.0000 C   0  0
   -0.7207    0.1379    0.0000 C   0  0
    0.0000    1.3793    0.0000 C   0  0
    0.7172   -0.6897    0.0000 C   0  0
    1.4379    0.5517    0.0000 C   0  0
   -0.7207   -0.6897    0.0000 C   0  0
   -1.4345    0.5517    0.0000 C   0  0
    0.7207    1.7966    0.0000 O   0  0
   -0.7172    1.7966    0.0000 O   0  0
    1.4379   -1.1069    0.0000 C   0  0
    2.1552    0.1379    0.0000 C   0  0
   -1.4345   -1.1069    0.0000 C   0  0
   -2.1552    0.1379    0.0000 C   0  0
    2.1552   -0.6897    0.0000 C   0  0
   -2.1552   -0.6897    0.0000 C   0  0
    2.8724   -1.1069    0.0000 Cl  0  0
   -2.8690   -1.1069    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
 11 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 12 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C06640

> <Synonyms>
Bis(4'-chlorophenyl)acetate
 DDA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(4'-chlorophenyl)acetate

> <Canonical_Smiles>
OC(=O)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
4184

> <Molecular_Formula>
C14H10Cl2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.00578542

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.7138    0.4655    0.0000 C   0  0
    0.0000    0.8793    0.0000 C   0  0
    0.7138   -0.3586    0.0000 C   0  0
    1.4310    0.8793    0.0000 C   0  0
   -0.7138    0.4690    0.0000 C   0  0
    1.4310   -0.7690    0.0000 C   0  0
    2.1414    0.4655    0.0000 C   0  0
   -0.7138   -0.3586    0.0000 C   0  0
   -1.4276    0.8793    0.0000 C   0  0
    2.1414   -0.3586    0.0000 C   0  0
   -1.4276   -0.7690    0.0000 C   0  0
   -2.1448    0.4690    0.0000 C   0  0
    2.8552   -0.7690    0.0000 Cl  0  0
   -2.1448   -0.3586    0.0000 C   0  0
   -2.8586   -0.7690    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
  7 10  1  0
 12 14  2  0
M  END
> <Source_Id>
C06641

> <Synonyms>
Bis(4'-chlorophenyl)methane
 DDM

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(4'-chlorophenyl)methane

> <Canonical_Smiles>
Clc1ccc(Cc2ccc(Cl)cc2)cc1

> <MMDid>
4185

> <Molecular_Formula>
C13H10Cl2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.01595542

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0000    0.7724    0.0000 C   0  0
    0.7138    0.3621    0.0000 C   0  0
   -0.7138    0.3621    0.0000 C   0  0
    0.0000    1.6000    0.0000 C   0  0
    0.7138   -0.4655    0.0000 C   0  0
    1.4310    0.7724    0.0000 C   0  0
   -0.7138   -0.4621    0.0000 C   0  0
   -1.4276    0.7724    0.0000 C   0  0
    1.4310   -0.8759    0.0000 C   0  0
    2.1414    0.3621    0.0000 C   0  0
   -1.4276   -0.8759    0.0000 C   0  0
   -2.1448    0.3621    0.0000 C   0  0
    2.1414   -0.4655    0.0000 C   0  0
   -2.1448   -0.4621    0.0000 C   0  0
    2.8552   -0.8759    0.0000 Cl  0  0
   -2.8586   -0.8759    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 10 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C06642

> <Synonyms>
unsym-Bis(4'-chlorophenyl)ethylene
 DDNU

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
unsym-Bis(4'-chlorophenyl)ethylene

> <Canonical_Smiles>
Clc1ccc(cc1)C(=C)c2ccc(Cl)cc2

> <MMDid>
4186

> <Molecular_Formula>
C14H10Cl2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.01595542

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0000    0.7724    0.0000 C   0  0
    0.7138    0.3621    0.0000 C   0  0
   -0.7138    0.3621    0.0000 C   0  0
    0.0000    1.6000    0.0000 O   0  0
    0.7138   -0.4655    0.0000 C   0  0
    1.4310    0.7724    0.0000 C   0  0
   -0.7138   -0.4621    0.0000 C   0  0
   -1.4276    0.7724    0.0000 C   0  0
    1.4310   -0.8759    0.0000 C   0  0
    2.1414    0.3621    0.0000 C   0  0
   -1.4276   -0.8759    0.0000 C   0  0
   -2.1448    0.3621    0.0000 C   0  0
    2.1414   -0.4655    0.0000 C   0  0
   -2.1448   -0.4621    0.0000 C   0  0
    2.8552   -0.8759    0.0000 Cl  0  0
   -2.8586   -0.8759    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 10 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C06643

> <Synonyms>
4,4'-Dichlorobenzophenone
 DBP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dichlorobenzophenone

> <Canonical_Smiles>
Clc1ccc(cc1)C(=O)c2ccc(Cl)cc2

> <MMDid>
4187

> <Molecular_Formula>
C13H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.99522042

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    0.6448    0.2897    0.0000 C   0  0
   -0.0724    0.7069    0.0000 C   0  0
    0.6448   -0.5414    0.0000 C   0  0
    1.3655    0.7069    0.0000 C   0  0
   -0.7931    0.2897    0.0000 C   0  0
   -0.0724    1.5345    0.0000 C   0  0
    1.3655   -0.9517    0.0000 C   0  0
   -0.0724   -0.9517    0.0000 O   0  0
    2.0828    0.2897    0.0000 C   0  0
   -0.7931   -0.5379    0.0000 C   0  0
   -1.5069    0.7069    0.0000 C   0  0
    0.6483    1.9483    0.0000 Cl  0  0
   -0.7897    1.9483    0.0000 Cl  0  0
    2.0828   -0.5414    0.0000 C   0  0
    1.3655   -1.7828    0.0000 O   0  0
   -1.5069   -0.9517    0.0000 C   0  0
   -2.2276    0.2897    0.0000 C   0  0
    2.8000   -0.9517    0.0000 Cl  0  0
   -2.2276   -0.5379    0.0000 C   0  0
   -2.9414   -0.9517    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
 19 20  1  0
  9 14  1  0
 17 19  2  0
M  END
> <Source_Id>
C06644

> <Synonyms>
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'- chlorophenyl)ethylene

> <Canonical_Smiles>
Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O

> <MMDid>
4188

> <Molecular_Formula>
C14H8Cl4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.92784084

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   -0.2931    1.3310    0.0000 C   0  0
   -1.0069    0.9207    0.0000 C   0  0
    0.4207    0.9172    0.0000 C   0  0
   -0.2897    2.1552    0.0000 C   0  0
   -1.0069    0.0931    0.0000 C   0  0
   -1.7172    1.3310    0.0000 C   0  0
    0.4207    0.0931    0.0000 C   0  0
    1.1379    1.3310    0.0000 O   0  0
    0.4241    2.5690    0.0000 Cl  0  0
   -1.0069    2.5690    0.0000 Cl  0  0
   -1.7172   -0.3172    0.0000 C   0  0
   -2.4345    0.9207    0.0000 C   0  0
    1.1345   -0.3207    0.0000 C   0  0
   -2.4345    0.0931    0.0000 C   0  0
    1.1345   -1.1448    0.0000 C   0  0
   -3.1483   -0.3172    0.0000 Cl  0  0
    1.8483   -1.5586    0.0000 C   0  0
    0.4207   -1.5552    0.0000 Cl  0  0
    1.8483   -2.3828    0.0000 C   0  0
    2.5655   -1.1448    0.0000 O   0  0
    1.1345   -2.7931    0.0000 O   0  0
    2.5621   -2.7966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 12 14  2  0
M  END
> <Source_Id>
C06645

> <Synonyms>
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate

> <Canonical_Smiles>
OC(=O)\C(=C(/Cl)\C=C\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1)\O

> <MMDid>
4189

> <Molecular_Formula>
C14H8Cl4O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.91767084

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.1034   -0.0586    0.0000 C   0  0
    0.6103    0.3517    0.0000 C   0  0
   -0.1034   -0.8828    0.0000 C   0  0
   -0.8138    0.3552    0.0000 C   0  0
    1.3276   -0.0586    0.0000 C   0  0
    0.6138    1.1793    0.0000 C   0  0
   -0.8138   -1.2966    0.0000 C   0  0
   -1.5310   -0.0586    0.0000 C   0  0
    2.0414    0.3517    0.0000 O   0  0
    1.3241   -0.8862    0.0000 O   0  0
    1.3276    1.5897    0.0000 Cl  0  0
   -0.1000    1.5931    0.0000 Cl  0  0
   -1.5310   -0.8828    0.0000 C   0  0
   -2.2448   -1.2966    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
 13 14  1  0
  8 13  2  0
M  END
> <Source_Id>
C06646

> <Synonyms>
2-(4'-Chlorophenyl)-3,3-dichloropropenoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4'-Chlorophenyl)-3,3-dichloropropenoate

> <Canonical_Smiles>
OC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1

> <MMDid>
4190

> <Molecular_Formula>
C9H5Cl3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.93551313

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.3586    0.2069    0.0000 C   0  0
    1.0759    0.6241    0.0000 C   0  0
    0.3586   -0.6241    0.0000 C   0  0
   -0.3552    0.6241    0.0000 C   0  0
    1.7931    0.2069    0.0000 C   0  0
    1.0759    1.4517    0.0000 O   0  0
   -0.3552   -1.0345    0.0000 C   0  0
   -1.0759    0.2069    0.0000 C   0  0
   -1.0759   -0.6241    0.0000 C   0  0
   -1.7966   -1.0345    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C06647

> <Synonyms>
4-Chloroacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloroacetophenone

> <Canonical_Smiles>
CC(=O)c1ccc(Cl)cc1

> <MMDid>
4191

> <Molecular_Formula>
C8H7ClO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.01854271

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5552    0.2310    0.0000 C   0  0
    0.5552   -0.5966    0.0000 C   0  0
   -0.1586    0.6414    0.0000 C   0  0
    1.2690    0.6414    0.0000 C   0  0
   -0.1586   -1.0069    0.0000 C   0  0
   -0.8724    0.2310    0.0000 C   0  0
    1.2690    1.4655    0.0000 O   0  0
   -0.8724   -0.5966    0.0000 C   0  0
   -1.5862   -1.0069    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C06648

> <Synonyms>
4-Chlorobenzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chlorobenzaldehyde

> <Canonical_Smiles>
Clc1ccc(C=O)cc1

> <MMDid>
4192

> <Molecular_Formula>
C7H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.00289271

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.6069    0.2241    0.0000 C   0  0
   -0.1069    0.6379    0.0000 C   0  0
    0.6069   -0.6000    0.0000 C   0  0  1  0  0  0
    1.3241    0.6379    0.0000 C   0  0
   -0.8207    0.2276    0.0000 C   0  0
   -0.1069    1.4655    0.0000 C   0  0
    1.3241   -1.0103    0.0000 C   0  0  1  0  0  0
   -0.1069   -1.0103    0.0000 O   0  0
    2.0345    0.2241    0.0000 C   0  0
   -0.8207   -0.5966    0.0000 C   0  0
   -1.5345    0.6379    0.0000 C   0  0
    0.6103    1.8759    0.0000 Cl  0  0
   -0.8207    1.8759    0.0000 Cl  0  0
    0.6897    1.2483    0.0000 Cl  0  0
    2.0345   -0.6000    0.0000 C   0  0
    1.3241   -1.8379    0.0000 O   0  0
   -1.5345   -1.0103    0.0000 C   0  0
   -2.2483    0.2276    0.0000 C   0  0
    2.7517   -1.0103    0.0000 Cl  0  0
   -2.2483   -0.5966    0.0000 C   0  0
   -2.9621   -1.0103    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  2  0
 11 18  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
  9 15  2  0
 18 20  2  0
M  END
> <Source_Id>
C06649

> <Synonyms>
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane
 cis-2,3-Dihydrodiol DDT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane

> <Canonical_Smiles>
O[C@@H]1[C@H](O)C(=CC=C1C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)Cl

> <MMDid>
4193

> <Molecular_Formula>
C14H11Cl5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.92016855

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.6069    0.2276    0.0000 C   0  0
   -0.1069    0.6414    0.0000 C   0  0
    0.6069   -0.6000    0.0000 C   0  0
    1.3276    0.6414    0.0000 C   0  0
   -0.8241    0.2310    0.0000 C   0  0
   -0.1034    1.4690    0.0000 C   0  0
    1.3276   -1.0172    0.0000 C   0  0
   -0.1069   -1.0172    0.0000 O   0  0
    2.0414    0.2276    0.0000 C   0  0
   -0.8241   -0.6000    0.0000 C   0  0
   -1.5379    0.6414    0.0000 C   0  0
    0.6103    1.8828    0.0000 Cl  0  0
   -0.8241    1.8828    0.0000 Cl  0  0
    0.6931    1.2552    0.0000 Cl  0  0
    2.0414   -0.6000    0.0000 C   0  0
    1.3310   -1.8483    0.0000 O   0  0
   -1.5379   -1.0172    0.0000 C   0  0
   -2.2586    0.2310    0.0000 C   0  0
    2.7586   -1.0172    0.0000 Cl  0  0
   -2.2586   -0.6000    0.0000 C   0  0
   -2.9724   -1.0172    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 10 17  2  0
 11 18  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
  9 15  2  0
 18 20  2  0
M  END
> <Source_Id>
C06650

> <Synonyms>
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane
 2,3-Dihydroxy DDT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane

> <Canonical_Smiles>
Oc1c(O)c(ccc1Cl)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl

> <MMDid>
4194

> <Molecular_Formula>
C14H9Cl5O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.90451855

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -1.2828    0.4069    0.0000 C   0  0
   -0.5621    0.8207    0.0000 C   0  0
   -1.2828   -0.4207    0.0000 C   0  0
   -2.0000    0.8207    0.0000 C   0  0
    0.1552    0.4069    0.0000 C   0  0
   -0.5621    1.6483    0.0000 C   0  0
   -2.0000   -0.8379    0.0000 C   0  0
   -2.7207    0.4069    0.0000 C   0  0
    0.8724    0.8172    0.0000 C   0  0
    0.1552   -0.4241    0.0000 O   0  0
    0.1552    2.0655    0.0000 Cl  0  0
   -1.2828    2.0655    0.0000 Cl  0  0
    0.2379    1.4345    0.0000 Cl  0  0
   -2.7207   -0.4207    0.0000 C   0  0
    1.5862    0.4069    0.0000 C   0  0
   -3.4379   -0.8379    0.0000 Cl  0  0
    1.5862   -0.4241    0.0000 C   0  0
    2.3034   -0.8414    0.0000 C   0  0
    0.8690   -0.8345    0.0000 Cl  0  0
    2.3034   -1.6690    0.0000 C   0  0
    3.0241   -0.4241    0.0000 O   0  0
    1.5828   -2.0828    0.0000 O   0  0
    3.0207   -2.0828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  2  0
  8 14  2  0
M  END
> <Source_Id>
C06651

> <Synonyms>
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E- dienoate

> <Canonical_Smiles>
OC(=O)\C(=C(/Cl)\C=C/C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl)\O

> <MMDid>
4195

> <Molecular_Formula>
C14H9Cl5O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.89434855

$$$$

  SciTegic01210910582D

 50 52  0  0  1  0            999 V2000
   28.5600  -15.1200    0.0000 C   0  0  1  0  0  0
   27.3000  -15.8200    0.0000 C   0  0  2  0  0  0
   29.8200  -15.8200    0.0000 O   0  0
   28.5600  -13.7200    0.0000 C   0  0  1  0  0  0
   27.3000  -17.2900    0.0000 C   0  0  1  0  0  0
   26.3200  -14.8400    0.0000 C   0  0
   31.0100  -15.1200    0.0000 C   0  0  1  0  0  0
   27.3000  -12.9500    0.0000 C   0  0
   28.7700  -12.2500    0.0000 O   0  0
   26.1100  -17.9900    0.0000 C   0  0  2  0  0  0
   31.7100  -16.3800    0.0000 C   0  0  1  0  0  0
   31.7100  -13.9300    0.0000 O   0  0
   27.3000  -11.5500    0.0000 C   0  0  2  0  0  0
   24.7800  -17.2900    0.0000 C   0  0
   26.1100  -19.4600    0.0000 C   0  0
   33.1100  -16.3800    0.0000 C   0  0  2  0  0  0
   30.9400  -17.5000    0.0000 O   0  0
   33.1100  -13.9300    0.0000 C   0  0  1  0  0  0
   26.1100  -10.8500    0.0000 C   0  0
   28.5600  -10.8500    0.0000 C   0  0
   24.7800  -15.8200    0.0000 O   0  0
   23.9400  -17.8500    0.0000 O   0  0
   33.8100  -15.1200    0.0000 C   0  0
   34.2300  -17.3600    0.0000 N   0  0
   33.8100  -12.6700    0.0000 C   0  0
   24.7800  -11.5500    0.0000 C   0  0  1  0  0  0
   26.1100   -9.3800    0.0000 O   0  0
   23.5200  -15.1200    0.0000 C   0  0  1  0  0  0
   35.3500  -16.6600    0.0000 C   0  0
   35.4200  -18.1300    0.0000 C   0  0
   24.7800  -12.9500    0.0000 C   0  0  2  0  0  0
   23.5200  -10.8500    0.0000 C   0  0
   23.5200  -13.7200    0.0000 C   0  0  1  0  0  0
   22.2600  -15.8200    0.0000 C   0  0
   26.1100  -13.6500    0.0000 O   0  0
   22.3300  -12.8800    0.0000 C   0  0
   22.2600  -17.2900    0.0000 C   0  0
   29.6100  -14.1400    0.0000 C   0  0
   28.0000  -18.4800    0.0000 O   0  0
   29.1900  -19.1800    0.0000 C   0  0  1  0  0  0
   29.1900  -20.5100    0.0000 C   0  0
   30.3800  -18.4800    0.0000 O   0  0
   30.3100  -21.2100    0.0000 C   0  0  2  0  0  0
   31.5000  -19.1800    0.0000 C   0  0  2  0  0  0
   31.5000  -20.5100    0.0000 C   0  0  2  0  0  0
   32.6900  -18.4800    0.0000 C   0  0
   32.6900  -21.0700    0.0000 O   0  0
   30.3100  -22.6100    0.0000 O   0  0
   31.5000  -23.3100    0.0000 C   0  0
   31.5700  -21.9100    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  1  1
 11 16  1  0
 11 17  1  1
 12 18  1  0
 13 19  1  0
 13 20  1  6
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  1  6
 18 25  1  6
 19 26  1  0
 19 27  2  0
 21 28  1  0
 24 29  1  0
 24 30  1  0
 26 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  1  6
 31 35  1  1
 33 36  1  6
 34 37  1  0
 18 23  1  0
 31 33  1  0
  4 38  1  6
  5 39  1  6
 40 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  1
 45 47  1  6
 44 45  1  0
 43 48  1  6
 48 49  1  0
 43 50  1  0
 40 39  1  6
M  END
> <Source_Id>
C06653
LMPK04000012

> <Synonyms>
Erythromycin B
LMPK04000012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Erythromycin B

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

> <MMDid>
4196

> <Molecular_Formula>
C37H67NO12

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.466329

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   -0.6172   -0.1759    0.0000 C   0  0
   -0.6103    0.6517    0.0000 C   0  0
    0.0966   -0.5931    0.0000 C   0  0
   -1.3345   -0.5862    0.0000 C   0  0
    0.1103    1.0621    0.0000 C   0  0
   -1.3276    1.0724    0.0000 C   0  0
    0.8138   -0.1862    0.0000 C   0  0  1  0  0  0
    0.0897   -1.4207    0.0000 O   0  0
   -2.0483   -0.1690    0.0000 C   0  0
   -1.3414   -1.4069    0.0000 O   0  0
    0.8241    0.6414    0.0000 C   0  0
   -2.0448    0.6586    0.0000 C   0  0
   -1.3207    1.9035    0.0000 C   0  0
    1.5207   -0.6069    0.0000 C   0  0
    0.8034   -1.0103    0.0000 O   0  0
   -2.7621   -0.5828    0.0000 C   0  0
    1.5414    1.0448    0.0000 C   0  0  1  0  0  0
   -2.7621    1.0759    0.0000 C   0  0
    2.2414   -0.2069    0.0000 C   0  0
    1.5069   -1.4379    0.0000 O   0  0
   -3.4828   -0.1690    0.0000 C   0  0
   -2.7621   -1.4103    0.0000 O   0  0
    2.2517    0.6207    0.0000 C   0  0
    1.5379    1.8724    0.0000 N   0  0
   -3.4828    0.6586    0.0000 C   0  0
    2.9552   -0.6310    0.0000 C   0  0
    2.9793    1.0241    0.0000 O   0  0
    3.6793   -0.2276    0.0000 N   0  0
    2.9414   -1.4586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  2  0
 16 21  2  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  2  0
 19 26  1  0
 23 27  1  0
 26 28  1  0
 26 29  2  0
  7 11  1  0
  9 12  1  0
 19 23  2  0
 21 25  1  0
M  END
> <Source_Id>
C06654
LMPK07000008

> <Synonyms>
4-Dedimethyl-6-dehydro-anhydrotetracycline
LMPK07000008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Dedimethyl-6-dehydro-anhydrotetracycline

> <Canonical_Smiles>
Cc1c2CC3[C@H](N)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c4c(O)cccc14)O

> <MMDid>
4197

> <Molecular_Formula>
C20H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.111403

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    3.8375  -11.7249    0.0000 C   0  0  1  0  0  0
    4.5616  -11.3214    0.0000 C   0  0
    3.8616  -12.5525    0.0000 N   0  0
    3.1582  -11.2835    0.0000 C   0  0
    5.2754  -11.7456    0.0000 C   0  0
    3.1478  -12.9628    0.0000 C   0  0
    2.4375  -11.6870    0.0000 O   0  0
    3.1306  -10.4525    0.0000 O   0  0
    5.9996  -11.3421    0.0000 C   0  0
    2.4375  -12.5525    0.0000 C   0  0
    6.7099  -11.7628    0.0000 N   0  0
    1.7237  -12.9628    0.0000 C   0  0
    7.4341  -11.3628    0.0000 C   0  0
    1.0099  -12.5525    0.0000 O   0  0
    1.7203  -13.7904    0.0000 O   0  0
    8.1444  -11.7835    0.0000 N   0  0
    7.4478  -10.5318    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
M  END
> <Source_Id>
C06655

> <Synonyms>
L-N2-(2-Carboxyethyl)arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-N2-(2-Carboxyethyl)arginine

> <Canonical_Smiles>
NC(=N)NCCC[C@@H](NCCC(=O)O)C(=O)O

> <MMDid>
4198

> <Molecular_Formula>
C9H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.132806

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   -0.8000   -0.7310    0.0000 N   0  0
   -0.8241    0.1172    0.0000 C   0  0  1  0  0  0
   -1.6379   -0.7276    0.0000 C   0  0
   -0.8034   -1.5690    0.0000 C   0  0
   -0.0862    0.5241    0.0000 C   0  0
   -1.5103    0.5655    0.0000 C   0  0
   -1.6414   -1.5655    0.0000 C   0  0
   -2.2828   -0.7138    0.0000 O   0  0
    0.6379    0.0966    0.0000 C   0  0
   -2.2414    0.1517    0.0000 O   0  0
   -1.5138    1.4034    0.0000 O   0  0
    1.3724    0.5034    0.0000 C   0  0
    2.0966    0.0793    0.0000 N   0  0
    2.8345    0.4828    0.0000 C   0  0
    3.5517    0.0552    0.0000 N   0  0
    2.8448    1.3276    0.0000 N   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  4  7  1  0
M  END
> <Source_Id>
C06656

> <Synonyms>
Deoxyguanidinoproclavaminic acid
 Deoxyamidinoproclavaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyguanidinoproclavaminic acid

> <Canonical_Smiles>
NC(=N)NCCC[C@H](N1CCC1=O)C(=O)O

> <MMDid>
4199

> <Molecular_Formula>
C9H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.122241

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   -0.7862    0.0345    0.0000 C   0  0  1  0  0  0
   -0.7621   -0.8000    0.0000 N   0  0
   -0.0655    0.4414    0.0000 C   0  0  1  0  0  0
   -1.4621    0.4828    0.0000 C   0  0
   -1.5828   -0.7966    0.0000 C   0  0
   -0.7655   -1.6310    0.0000 C   0  0
    0.6414    0.0138    0.0000 C   0  0
   -0.0759    1.2655    0.0000 O   0  0
   -2.1793    0.0724    0.0000 O   0  0
   -1.4897    1.3103    0.0000 O   0  0
   -1.5862   -1.6276    0.0000 C   0  0
   -2.4138   -0.7931    0.0000 O   0  0
    1.3621    0.4207    0.0000 C   0  0
    2.0690   -0.0034    0.0000 N   0  0
    2.7966    0.4000    0.0000 C   0  0
    3.5000   -0.0241    0.0000 N   0  0
    2.8034    1.2310    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  6 11  1  0
M  END
> <Source_Id>
C06657

> <Synonyms>
Guanidinoproclavaminic acid
 Amidinoproclavaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanidinoproclavaminic acid

> <Canonical_Smiles>
NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(=O)O

> <MMDid>
4200

> <Molecular_Formula>
C9H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.117156

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   -0.1138   -0.6862    0.0000 N   0  0
   -0.1379    0.1483    0.0000 C   0  0  1  0  0  0
   -0.9345   -0.6828    0.0000 C   0  0
   -0.1172   -1.5138    0.0000 C   0  0
    0.5828    0.5552    0.0000 C   0  0  1  0  0  0
   -0.8103    0.5966    0.0000 C   0  0
   -0.9379   -1.5103    0.0000 C   0  0
   -1.7621   -0.6759    0.0000 O   0  0
    1.2931    0.1310    0.0000 C   0  0
    0.5759    1.3793    0.0000 O   0  0
   -1.5310    0.1897    0.0000 O   0  0
   -0.8379    1.4241    0.0000 O   0  0
    2.0103    0.5379    0.0000 C   0  0
    2.7207    0.1103    0.0000 N   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  2  0
  9 13  1  0
 13 14  1  0
  4  7  1  0
M  END
> <Source_Id>
C06658

> <Synonyms>
Proclavaminic acid
 Proclavaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proclavaminic acid

> <Canonical_Smiles>
NCC[C@@H](O)[C@H](N1CCC1=O)C(=O)O

> <MMDid>
4201

> <Molecular_Formula>
C8H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.095358

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   -0.7345   -0.0483    0.0000 N   0  0
    0.0517    0.2034    0.0000 C   0  0  1  0  0  0
   -0.7379   -0.8759    0.0000 C   0  0  1  0  0  0
   -1.5586   -0.0483    0.0000 C   0  0
    0.5379   -0.4655    0.0000 C   0  0  2  0  0  0
    0.0448    1.0310    0.0000 C   0  0
    0.0483   -1.1345    0.0000 O   0  0
   -1.5586   -0.8759    0.0000 C   0  0
   -2.3897   -0.0414    0.0000 O   0  0
    1.3586   -0.4655    0.0000 C   0  0
   -0.5414    1.6172    0.0000 O   0  0
    0.6276    1.6172    0.0000 O   0  0
    2.0690   -0.0483    0.0000 C   0  0
    2.7828   -0.4621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
 10 13  1  0
 13 14  1  0
  4  8  1  0
  5  7  1  0
M  END
> <Source_Id>
C06659

> <Synonyms>
Dihydroclavaminic acid
 Dihydroclavaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroclavaminic acid

> <Canonical_Smiles>
NCC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C(=O)O

> <MMDid>
4202

> <Molecular_Formula>
C8H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.079708

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   -0.7345   -0.0483    0.0000 N   0  0
    0.0517    0.2034    0.0000 C   0  0  1  0  0  0
   -0.7379   -0.8759    0.0000 C   0  0  1  0  0  0
   -1.5586   -0.0483    0.0000 C   0  0
    0.5379   -0.4655    0.0000 C   0  0
    0.0448    1.0310    0.0000 C   0  0
    0.0483   -1.1345    0.0000 O   0  0
   -1.5586   -0.8759    0.0000 C   0  0
   -2.3897   -0.0414    0.0000 O   0  0
    1.3586   -0.4655    0.0000 C   0  0
   -0.5414    1.6172    0.0000 O   0  0
    0.6276    1.6172    0.0000 O   0  0
    2.0690   -0.0483    0.0000 C   0  0
    2.7828   -0.4621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
 10 13  1  0
 13 14  1  0
  4  8  1  0
  5  7  1  0
M  END
> <Source_Id>
C06660

> <Synonyms>
Clavaminic acid
 Clavaminate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clavaminic acid

> <Canonical_Smiles>
NC\C=C/1\O[C@H]2CC(=O)N2[C@@H]1C(=O)O

> <MMDid>
4203

> <Molecular_Formula>
C8H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.064058

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   -0.7345   -0.0483    0.0000 N   0  0
    0.0517    0.2034    0.0000 C   0  0  2  0  0  0
   -0.7379   -0.8759    0.0000 C   0  0  2  0  0  0
   -1.5586   -0.0483    0.0000 C   0  0
    0.5379   -0.4655    0.0000 C   0  0
    0.0448    1.0310    0.0000 C   0  0
    0.0483   -1.1345    0.0000 O   0  0
   -1.5586   -0.8759    0.0000 C   0  0
   -2.3897   -0.0414    0.0000 O   0  0
    1.3586   -0.4655    0.0000 C   0  0
   -0.5414    1.6172    0.0000 O   0  0
    0.6276    1.6172    0.0000 O   0  0
    2.0690   -0.0483    0.0000 C   0  0
    2.7828   -0.4621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
 10 13  1  0
 13 14  2  0
  4  8  1  0
  5  7  1  0
M  END
> <Source_Id>
C06661

> <Synonyms>
Clavulanate-9-aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clavulanate-9-aldehyde

> <Canonical_Smiles>
OC(=O)[C@@H]1N2[C@@H](CC2=O)O/C/1=C/C=O

> <MMDid>
4204

> <Molecular_Formula>
C8H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.032424

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   21.9830  -17.4916    0.0000 C   0  0
   21.9830  -18.8914    0.0000 C   0  0
   23.3828  -18.8914    0.0000 N   0  0
   23.3828  -17.4916    0.0000 C   0  0  2  0  0  0
   24.7125  -19.3113    0.0000 C   0  0  2  0  0  0
   25.5523  -18.1914    0.0000 C   0  0
   24.7125  -17.0716    0.0000 O   0  0
   25.2024  -20.6410    0.0000 C   0  0
   26.6021  -20.6410    0.0000 O   0  0
   24.3625  -21.7607    0.0000 O   0  0
   20.7932  -19.5912    0.0000 O   0  0
   26.9477  -18.1914    0.0000 C   0  0
   27.6609  -16.9559    0.0000 C   0  0
   29.0547  -16.9558    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  0
  5  8  1  6
  8  9  1  0
  8 10  2  0
  2 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C06662
DB00766

> <Synonyms>
Clavulanic acid
 Clavulanate
Clavulanate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clavulanic acid

> <Canonical_Smiles>
OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)O

> <MMDid>
4205

> <Molecular_Formula>
C8H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.048074

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   -0.5793   -0.2793    0.0000 N   0  0
   -0.5793    0.5448    0.0000 C   0  0  1  0  0  0
    0.2069   -0.5310    0.0000 C   0  0
   -1.4103   -0.2862    0.0000 C   0  0
   -1.4103    0.5448    0.0000 C   0  0  2  0  0  0
    0.2034    0.7966    0.0000 C   0  0
    0.6897    0.1345    0.0000 C   0  0
    0.4655   -1.3172    0.0000 C   0  0
   -2.0035   -0.8690    0.0000 O   0  0
   -2.1310    0.9621    0.0000 C   0  0  1  0  0  0
    1.5172    0.1345    0.0000 S   0  0
    1.2724   -1.4862    0.0000 O   0  0
   -0.0862   -1.9310    0.0000 O   0  0
   -2.8448    0.5483    0.0000 C   0  0
   -2.1345    1.7897    0.0000 O   0  0
    2.2276    0.5483    0.0000 C   0  0
    2.9414    0.1414    0.0000 C   0  0
    3.6552    0.5517    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  1  1
 11 16  1  0
 16 17  1  0
 17 18  1  0
  5  4  1  6
  6  7  1  0
M  END
> <Source_Id>
C06664

> <Synonyms>
Thienamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thienamycin

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN

> <MMDid>
4206

> <Molecular_Formula>
C11H16N2O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.083079

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   26.6700  -13.8600    0.0000 C   0  0  1  0  0  0
   26.6700  -15.2600    0.0000 C   0  0
   28.0000  -15.2600    0.0000 N   0  0
   28.0000  -13.8600    0.0000 C   0  0  2  0  0  0
   29.3300  -15.6800    0.0000 C   0  0
   30.1700  -14.5600    0.0000 C   0  0
   29.3300  -13.4400    0.0000 C   0  0
   29.7500  -16.9400    0.0000 C   0  0
   31.1500  -16.9400    0.0000 O   0  0
   28.9800  -18.0600    0.0000 O   0  0
   25.4100  -13.0900    0.0000 C   0  0  1  0  0  0
   24.1500  -13.8600    0.0000 C   0  0
   25.4100  -15.9600    0.0000 O   0  0
   25.4100  -11.6900    0.0000 O   0  0
   31.5700  -14.5600    0.0000 S   0  0
   32.2700  -13.3000    0.0000 C   0  0
   33.6700  -13.3000    0.0000 C   0  0
   34.4400  -12.1100    0.0000 N   0  0
   35.8400  -12.1100    0.0000 C   0  0
   36.5400  -10.8500    0.0000 N   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  4  7  1  1
  5  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
  2 13  2  0
 11 14  1  1
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source_Id>
C06665

> <Synonyms>
Imipenem
 Imipenem anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imipenem

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N

> <MMDid>
4207

> <Molecular_Formula>
C12H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.093978

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   -1.6724    1.6965    0.0000 C   0  0  1  0  0  0
   -1.6759    0.8690    0.0000 N   0  0
   -0.8862    1.9483    0.0000 O   0  0
   -2.5000    1.6965    0.0000 C   0  0
   -0.8897    0.6103    0.0000 C   0  0
   -2.5000    0.8724    0.0000 C   0  0
   -0.4034    1.2793    0.0000 C   0  0  2  0  0  0
   -3.0897    0.2931    0.0000 O   0  0
    0.4172    1.2793    0.0000 C   0  0
    1.1345    0.8655    0.0000 C   0  0
    0.4138    2.1034    0.0000 O   0  0
    1.1379    0.0414    0.0000 N   0  0
    1.8483    1.2793    0.0000 C   0  0
    1.8552   -0.3724    0.0000 C   0  0
    2.5586    0.8724    0.0000 O   0  0
    1.8448    2.1034    0.0000 O   0  0
    1.8586   -1.1966    0.0000 C   0  0
    2.5690    0.0448    0.0000 O   0  0
    1.1483   -1.6138    0.0000 C   0  0
    2.5724   -1.6069    0.0000 N   0  0
    0.4379   -1.2000    0.0000 C   0  0  1  0  0  0
    1.1448   -2.4379    0.0000 O   0  0
   -0.0448   -1.8690    0.0000 C   0  0
   -0.0483   -0.5379    0.0000 O   0  0
   -0.8310   -1.6172    0.0000 N   0  0
   -0.8310   -0.7931    0.0000 C   0  0  2  0  0  0
   -1.6621   -1.6207    0.0000 C   0  0
   -1.6621   -0.7931    0.0000 C   0  0
   -2.2517   -2.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  2  0
  7  9  1  1
  9 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  1  0
 21 19  1  1
 19 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 26 24  1  6
 25 27  1  0
 26 28  1  0
 27 29  2  0
  4  6  1  0
  5  7  1  0
 25 26  1  0
 27 28  1  0
M  END
> <Source_Id>
C06667

> <Synonyms>
Clavamycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clavamycin A

> <Canonical_Smiles>
NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)NC(C(O)[C@H]3CN4[C@H](CC4=O)O3)C(=O)O

> <MMDid>
4208

> <Molecular_Formula>
C16H22N4O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.138681

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   -2.6241   -0.0621    0.0000 C   0  0  1  0  0  0
   -2.6276   -0.8897    0.0000 N   0  0
   -1.8379    0.1897    0.0000 O   0  0
   -3.4483   -0.0621    0.0000 C   0  0
   -1.8414   -1.1483    0.0000 C   0  0
   -3.4483   -0.8897    0.0000 C   0  0
   -1.3517   -0.4793    0.0000 C   0  0  2  0  0  0
   -4.0414   -1.4690    0.0000 O   0  0
   -0.5310   -0.4793    0.0000 C   0  0
    0.1862   -0.8931    0.0000 C   0  0
    0.8966   -0.4793    0.0000 C   0  0
    0.1793   -1.7172    0.0000 O   0  0
    0.8931    0.3448    0.0000 N   0  0
    1.6103   -0.8897    0.0000 C   0  0
    1.6069    0.7621    0.0000 C   0  0
    2.3207   -0.4724    0.0000 O   0  0
    1.6069   -1.7138    0.0000 O   0  0
    1.6000    1.5862    0.0000 C   0  0  2  0  0  0
    2.3172    0.3483    0.0000 O   0  0
    2.3138    2.0035    0.0000 C   0  0
    0.8862    2.0000    0.0000 N   0  0
    2.3103    2.8276    0.0000 C   0  0
    3.0276    1.5897    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  2  0
  7  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
 18 20  1  0
 18 21  1  1
 20 22  1  0
 20 23  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C06668

> <Synonyms>
Valclavam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valclavam

> <Canonical_Smiles>
CC(C)[C@H](N)C(=O)NC(C(O)C[C@H]1CN2[C@H](CC2=O)O1)C(=O)O

> <MMDid>
4209

> <Molecular_Formula>
C14H23N3O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.158687

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   -0.2862    0.1448    0.0000 N   0  0
   -0.2862    0.9724    0.0000 C   0  0  1  0  0  0
    0.5000   -0.1103    0.0000 C   0  0
   -1.1103    0.1483    0.0000 C   0  0
   -1.1103    0.9724    0.0000 C   0  0
    0.5034    1.2241    0.0000 C   0  0
    0.9862    0.5552    0.0000 C   0  0
    0.7517   -0.8966    0.0000 C   0  0
   -1.7000   -0.4310    0.0000 O   0  0
    1.5586   -1.0724    0.0000 O   0  0
    0.1966   -1.5103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  8 10  1  0
  8 11  2  0
  4  5  1  0
  6  7  1  0
M  END
> <Source_Id>
C06669

> <Synonyms>
1-Carbapen-2-em-3-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Carbapen-2-em-3-carboxylic acid

> <Canonical_Smiles>
OC(=O)C1=CC[C@@H]2CC(=O)N12

> <MMDid>
4210

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1310    0.3759    0.0000 C   0  0
    0.5862   -0.0379    0.0000 C   0  0
   -0.8517   -0.0379    0.0000 C   0  0
   -0.1276    1.2034    0.0000 C   0  0
    0.5862   -0.8655    0.0000 C   0  0
    1.3000    0.3759    0.0000 Cl  0  0
   -0.8517   -0.8655    0.0000 C   0  0
   -0.8483    1.6207    0.0000 O   0  0
    0.5897    1.6207    0.0000 O   0  0
   -0.1310   -1.2828    0.0000 C   0  0
   -0.1276   -2.1069    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C06670

> <Synonyms>
2,4-Dichlorobenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dichlorobenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(Cl)cc1Cl

> <MMDid>
4211

> <Molecular_Formula>
C7H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.95883542

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
    0.1172    2.1655    0.0000 N   0  0
   -0.6172    1.9690    0.0000 C   0  0  1  0  0  0
    0.7138    1.6931    0.0000 C   0  0
    0.3897    2.8793    0.0000 C   0  0
   -0.8448    1.2621    0.0000 C   0  0  1  0  0  0
   -1.2345    2.4207    0.0000 O   0  0
    1.3552    2.1069    0.0000 C   0  0
    0.7586    0.9345    0.0000 N   0  0
    1.1517    2.8414    0.0000 N   0  0
   -1.6138    1.2621    0.0000 C   0  0  1  0  0  0
   -0.3931    0.6517    0.0000 O   0  0
   -1.8483    1.9793    0.0000 C   0  0  1  0  0  0
    2.0345    1.7690    0.0000 C   0  0
    1.4414    0.5897    0.0000 C   0  0
   -1.9931    0.7207    0.0000 O   0  0
   -2.5586    2.2034    0.0000 C   0  0
    2.0759    1.0069    0.0000 N   0  0
    2.6931    2.1517    0.0000 N   0  0
   -2.7966    0.7276    0.0000 P   0  0
   -3.5828    1.7138    0.0000 O   0  0
   -3.5345    0.7069    0.0000 O   0  0
   -2.8034   -0.0310    0.0000 O   0  0
   -2.8586    1.5483    0.0000 O   0  0
   -4.8483    1.1724    0.0000 P   0  0
   -4.8483   -0.3517    0.0000 O   0  0
   -4.8586    1.9138    0.0000 O   0  0
   -5.6069    1.1862    0.0000 O   0  0
   -4.8483   -1.9138    0.0000 P   0  0
   -4.0276   -1.9138    0.0000 O   0  0
   -4.8552   -2.7345    0.0000 O   0  0
   -5.6000   -1.9138    0.0000 O   0  0
   -3.3207   -1.5000    0.0000 C   0  0
   -2.6138   -1.9069    0.0000 C   0  0
   -1.9000   -1.4966    0.0000 C   0  0
   -2.6103   -2.7276    0.0000 C   0  0
   -2.6172   -1.0862    0.0000 C   0  0
   -1.2414   -1.8759    0.0000 C   0  0
   -1.9035   -0.6759    0.0000 O   0  0
   -0.5345   -1.4621    0.0000 N   0  0
   -1.2448   -2.6966    0.0000 O   0  0
    0.1759   -1.8690    0.0000 C   0  0
    0.8828   -1.4586    0.0000 C   0  0
    1.5931   -1.8655    0.0000 C   0  0
    2.3034   -1.4552    0.0000 N   0  0
    1.5862   -2.6862    0.0000 O   0  0
    3.0138   -1.8621    0.0000 C   0  0
    3.7207   -1.4483    0.0000 C   0  0
    4.4310   -1.8586    0.0000 S   0  0
    5.1517   -1.4448    0.0000 C   0  0
    5.1552   -0.6172    0.0000 C   0  0
    5.8655   -1.8655    0.0000 O   0  0
    5.8724   -0.2069    0.0000 C   0  0
    4.4345   -0.2000    0.0000 C   0  0
    5.8759    0.6207    0.0000 C   0  0
    6.5828   -0.6241    0.0000 Cl  0  0
    4.4414    0.6310    0.0000 C   0  0
    5.1621    1.0414    0.0000 C   0  0
    5.1690    1.8690    0.0000 Cl  0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  2  0
 54 57  2  0
 57 58  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  1  0
M  END
> <Source_Id>
C06671

> <Synonyms>
2,4-Dichlorobenzoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dichlorobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4Cl

> <MMDid>
4212

> <Molecular_Formula>
C28H38Cl2N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
939.06348542

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.4759   -0.5517    0.0000 C   0  0
    0.4759    0.2759    0.0000 C   0  0
   -0.2379   -0.9621    0.0000 C   0  0
    1.1897   -0.9621    0.0000 O   0  0
   -0.2379    0.6862    0.0000 C   0  0
   -0.9552   -0.5517    0.0000 C   0  0
   -0.2379   -1.7862    0.0000 O   0  0
    1.1897   -1.7862    0.0000 C   0  0
   -0.9552    0.2759    0.0000 C   0  0
   -0.2379    1.5138    0.0000 C   0  0
    0.4793    1.9241    0.0000 O   0  0
   -0.9517    1.9241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6  9  2  0
M  END
> <Source_Id>
C06672
HMDB00484
VANILLATE

> <Synonyms>
Vanillate
 4-Hydroxy-3-methoxybenzoate
 4-Hydroxy-3-methoxybenzoic acid
Vanillic acid
vanillate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Vanillate

> <Canonical_Smiles>
COc1cc(ccc1O)C(=O)O

> <MMDid>
4213

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.8966    0.1103    0.0000 C   0  0
    1.6138   -0.3034    0.0000 C   0  0
    0.8931    0.9414    0.0000 C   0  0
    0.1759   -0.3069    0.0000 N   0  0
    2.3310    0.1103    0.0000 C   0  0
    1.6103    1.3552    0.0000 C   0  0
   -0.5414    0.1103    0.0000 N   0  0
    2.3310    0.9414    0.0000 C   0  0
   -1.2586   -0.3069    0.0000 C   0  0
    3.0448    1.3552    0.0000 S   0  0
   -1.2586   -1.1345    0.0000 C   0  0
   -1.9724    0.1103    0.0000 C   0  0
    3.6276    1.9379    0.0000 O   0  0
    3.7586    0.9448    0.0000 O   0  0
    3.0448    2.1793    0.0000 O   0  0
   -1.9724   -1.5483    0.0000 C   0  0
   -2.6931   -0.3069    0.0000 C   0  0
   -2.6931   -1.1345    0.0000 C   0  0
   -3.4069   -1.5483    0.0000 C   0  0
   -4.1241   -1.1379    0.0000 O   0  0
   -3.4069   -2.3724    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
 10 15  2  0
 11 16  2  0
 12 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  6  8  1  0
 17 18  2  0
M  END
> <Source_Id>
C06673

> <Synonyms>
4-Carboxy-4'-sulfoazobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Carboxy-4'-sulfoazobenzene

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O

> <MMDid>
4214

> <Molecular_Formula>
C13H10N2O5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.031044

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -1.0828   -0.4655    0.0000 S   0  0
   -0.3690   -0.0552    0.0000 C   0  0
   -1.6655   -1.0517    0.0000 O   0  0
   -1.7966   -0.0552    0.0000 O   0  0
   -1.0828   -1.2931    0.0000 O   0  0
    0.3483   -0.4655    0.0000 C   0  0
   -0.3690    0.7724    0.0000 C   0  0
    1.0586   -0.0552    0.0000 C   0  0
    0.3483    1.1828    0.0000 C   0  0
    1.0586    0.7724    0.0000 C   0  0
    1.7759   -0.4655    0.0000 O   0  0
    1.7759    1.1828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  2  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  1  0
  9 10  2  0
M  END
> <Source_Id>
C06674

> <Synonyms>
4-Sulfocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Sulfocatechol

> <Canonical_Smiles>
Oc1ccc(cc1O)S(=O)(=O)O

> <MMDid>
4215

> <Molecular_Formula>
C6H6O5S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.993596

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -0.5483   -0.1069    0.0000 C   0  0
   -0.5483    0.7172    0.0000 C   0  0
    0.1655   -0.5172    0.0000 C   0  0
   -1.2655   -0.5207    0.0000 S   0  0
    0.1655    1.1310    0.0000 C   0  0
    0.8793   -0.1069    0.0000 C   0  0
   -1.8483   -1.1035    0.0000 O   0  0
   -1.9793   -0.1069    0.0000 O   0  0
   -1.2621   -1.3448    0.0000 O   0  0
    0.8759    0.7172    0.0000 C   0  0
    1.5931   -0.5172    0.0000 O   0  0
    1.0931   -0.8966    0.0000 O   0  0
    1.5931    1.1310    0.0000 O   0  0
    1.0862    1.5172    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
C06675

> <Synonyms>
3-Sulfomuconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Sulfomuconate

> <Canonical_Smiles>
OC(=O)\C=C/C(=C\C(=O)O)/S(=O)(=O)O

> <MMDid>
4216

> <Molecular_Formula>
C6H6O7S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.983426

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.2483   -0.5483    0.0000 C   0  0
   -0.0069    0.2276    0.0000 C   0  0
    1.0655   -0.5483    0.0000 C   0  0
   -0.3931   -1.1897    0.0000 S   0  0
    0.6586    0.7103    0.0000 O   0  0
   -0.7828    0.4793    0.0000 C   0  0
    1.3207    0.2276    0.0000 C   0  0
   -0.3966   -2.0931    0.0000 O   0  0
   -1.1759   -1.1931    0.0000 O   0  0
    0.3931   -1.1897    0.0000 O   0  0
   -0.9517    1.2759    0.0000 C   0  0
    2.0966    0.4793    0.0000 O   0  0
   -0.3483    1.8241    0.0000 O   0  0
   -1.7276    1.5310    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  4 10  2  0
  6 11  1  0
  7 12  2  0
 11 13  1  0
 11 14  2  0
  5  7  1  0
M  END
> <Source_Id>
C06676

> <Synonyms>
4-Sulfolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Sulfolactone

> <Canonical_Smiles>
OC(=O)CC1OC(=O)C=C1S(=O)(=O)O

> <MMDid>
4217

> <Molecular_Formula>
C6H6O7S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.983426

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   26.2500  -18.8977    0.0000 S   0  0
   26.2500  -17.4715    0.0000 C   0  0
   26.2558  -20.2947    0.0000 O   0  0
   25.0635  -16.7585    0.0000 C   0  0
   27.4307  -16.7585    0.0000 C   0  0
   25.0635  -15.3325    0.0000 C   0  0
   27.4307  -15.3325    0.0000 C   0  0
   26.2500  -14.6194    0.0000 C   0  0
   26.2515  -13.2300    0.0000 C   0  0
   24.8500  -18.9006    0.0000 O   0  0
   27.6500  -18.8948    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  8  2  0
  8  9  1  0
  1 10  2  0
  1 11  2  0
M  END
> <Source_Id>
C06677
4-TOLUENESULFONATE
DB03120

> <Synonyms>
Toluene-4-sulfonate
 Tosylate
4-toluenesulfonate
Para-Toluene Sulfonate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Toluene-4-sulfonate

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)O

> <MMDid>
4218

> <Molecular_Formula>
C7H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.019416

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.0586   -0.4379    0.0000 C   0  0
   -0.7759   -0.0241    0.0000 C   0  0
    0.6517   -0.0241    0.0000 C   0  0
   -0.0586   -1.2621    0.0000 S   0  0
   -0.7759    0.8000    0.0000 C   0  0
    0.6517    0.8000    0.0000 C   0  0
   -0.0552   -2.2069    0.0000 O   0  0
   -0.7724   -1.6759    0.0000 O   0  0
    0.6552   -1.6724    0.0000 O   0  0
   -0.0586    1.2138    0.0000 C   0  0
   -0.0586    2.0379    0.0000 C   0  0
    0.6552    2.4483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  6 10  2  0
M  END
> <Source_Id>
C06678
4-HYDROXYMETHYLBENZENESULFONATE
4-SULFOBENZYL-ALCOHOL

> <Synonyms>
4-Sulfobenzyl alcohol
 4-(Hydroxymethyl)benzenesulfonate
4-(hydroxymethyl)benzenesulfonate
4-sulfobenzyl alcohol

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Sulfobenzyl alcohol

> <Canonical_Smiles>
OCc1ccc(cc1)S(=O)(=O)O

> <MMDid>
4219

> <Molecular_Formula>
C7H8O4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.014331

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0414   -0.4483    0.0000 C   0  0
   -0.6759   -0.0379    0.0000 C   0  0
    0.7552   -0.0379    0.0000 C   0  0
    0.0414   -1.2759    0.0000 S   0  0
   -0.6759    0.7897    0.0000 C   0  0
    0.7552    0.7897    0.0000 C   0  0
    0.2586   -2.0724    0.0000 O   0  0
   -0.6724   -1.6862    0.0000 O   0  0
    0.7586   -1.6862    0.0000 O   0  0
    0.0414    1.2000    0.0000 C   0  0
    0.0414    2.0241    0.0000 C   0  0
   -0.6724    2.4379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
  6 10  2  0
M  END
> <Source_Id>
C06679
4-FORMYLBENZENESULFONATE
4-SULFOBENZALDEHYDE

> <Synonyms>
4-Sulfobenzaldehyde
 4-Formylbenzenesulfonate
4-formylbenzenesulfonate
4-sulfobenzaldehyde

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Sulfobenzaldehyde

> <Canonical_Smiles>
OS(=O)(=O)c1ccc(C=O)cc1

> <MMDid>
4220

> <Molecular_Formula>
C7H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.998681

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0552   -0.4759    0.0000 C   0  0
    0.0552    0.3483    0.0000 C   0  0
   -0.6586   -0.8897    0.0000 C   0  0
    0.7690   -0.8897    0.0000 C   0  0
   -0.6586    0.7621    0.0000 C   0  0
    0.7690    0.7621    0.0000 C   0  0
   -1.3724   -0.4759    0.0000 C   0  0
    1.4828   -0.4759    0.0000 O   0  0
    0.7690   -1.7138    0.0000 O   0  0
   -1.3724    0.3483    0.0000 C   0  0
    1.4828    0.3483    0.0000 O   0  0
    0.7690    1.5862    0.0000 O   0  0
   -2.0897    0.7621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
 10 13  1  0
  7 10  2  0
M  END
> <Source_Id>
C06680

> <Synonyms>
4-Hydroxyphthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyphthalate

> <Canonical_Smiles>
OC(=O)c1ccc(O)cc1C(=O)O

> <MMDid>
4221

> <Molecular_Formula>
C8H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.021525

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.7169  -18.4881    0.0000 C   0  0  2  0  0  0
   25.8929  -19.6745    0.0000 N   0  0
   28.0786  -18.9206    0.0000 C   0  0  2  0  0  0
   25.8929  -17.3543    0.0000 C   0  0  1  0  0  0
   24.5604  -19.2419    0.0000 C   0  0
   26.7462  -20.7323    0.0000 C   0  0
   28.1020  -20.3289    0.0000 C   0  0  2  0  0  0
   29.3175  -19.6336    0.0000 N   0  0
   24.5604  -17.8335    0.0000 C   0  0
   26.3079  -16.0277    0.0000 C   0  0
   23.3507  -19.9549    0.0000 C   0  0
   23.3507  -17.0972    0.0000 C   0  0
   25.3552  -14.9992    0.0000 O   0  0
   22.0241  -19.2770    0.0000 C   0  0
   23.3507  -21.3517    0.0000 O   0  0
   22.0767  -17.8453    0.0000 C   0  0
   23.3917  -15.7296    0.0000 O   0  0
   25.7527  -13.6025    0.0000 C   0  0
   20.8553  -19.9842    0.0000 C   0  0
   20.8553  -17.1556    0.0000 N   0  0
   27.1728  -13.2927    0.0000 N   0  0
   24.8409  -12.5563    0.0000 O   0  0
   27.4188  -17.2723    0.0000 O   0  0
   28.8473  -16.6409    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  1
  5 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  2  0
  5  9  2  0
  7  6  1  1
  7  8  1  0
 14 16  2  0
  1 23  1  6
 23 24  1  0
M  END
> <Source_Id>
C06681
DB00305

> <Synonyms>
Mitomycin
 Mitomycin C
Mitomycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mitomycin

> <Canonical_Smiles>
CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N

> <MMDid>
4222

> <Molecular_Formula>
C15H18N4O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.127721

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   25.1757  -19.5477    0.0000 C   0  0
   26.3087  -18.7242    0.0000 C   0  0
   25.6079  -20.8735    0.0000 C   0  0
   23.9551  -18.8411    0.0000 N   0  0
   27.4418  -19.5477    0.0000 N   0  0
   26.2913  -17.3226    0.0000 O   0  0
   27.0036  -20.8735    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  7  1  0
M  END
> <Source_Id>
C06682
CPD-2482
CPD-2483
DB00260
DB03123

> <Synonyms>
DL-Cycloserine
D-cycloserine
L-cycloserine
Cycloserine
(R)-4-Amino-Isoxazolidin-3-One

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
DL-Cycloserine

> <Canonical_Smiles>
NC1CONC1=O

> <MMDid>
4223

> <Molecular_Formula>
C3H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.042928

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   24.7786  -18.1994    0.0000 C   0  0  2  0  0  0
   24.7786  -19.5293    0.0000 N   0  0
   26.0383  -20.2292    0.0000 C   0  0
   27.2282  -19.5293    0.0000 C   0  0
   27.2282  -18.1994    0.0000 C   0  0
   26.0383  -17.4994    0.0000 S   0  0
   23.3787  -18.1994    0.0000 C   0  0  1  0  0  0
   23.3787  -19.5293    0.0000 C   0  0
   22.1888  -17.4994    0.0000 N   0  0
   20.9989  -18.1994    0.0000 C   0  0
   20.9989  -19.5293    0.0000 O   0  0
   22.1888  -20.2292    0.0000 O   0  0
   19.8090  -17.4994    0.0000 C   0  0
   28.4181  -20.2992    0.0000 C   0  0
   18.5491  -18.1994    0.0000 C   0  0
   17.4292  -17.3595    0.0000 C   0  0
   16.3093  -18.1994    0.0000 S   0  0
   16.7293  -19.5992    0.0000 C   0  0
   18.1292  -19.5992    0.0000 N   0  0
   19.8090  -16.0297    0.0000 N   0  0
   26.0383  -21.6291    0.0000 C   0  0
   27.2282  -22.3990    0.0000 O   0  0
   24.7786  -22.3290    0.0000 O   0  0
   29.6080  -19.5992    0.0000 S   0  0
   30.7979  -20.2992    0.0000 C   0  0
   15.8894  -20.7191    0.0000 N   0  0
   30.7979  -21.6991    0.0000 N   0  0
   31.9878  -22.3990    0.0000 C   0  0
   33.2477  -21.6991    0.0000 C   0  0
   33.2477  -20.2992    0.0000 N   0  0
   31.9878  -19.5992    0.0000 N   0  0
   31.9878  -23.7989    0.0000 O   0  0
   34.4376  -22.3990    0.0000 O   0  0
   31.9878  -18.1994    0.0000 C   0  0
   21.0162  -15.3193    0.0000 O   0  0
   21.0162  -13.9193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 18 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 31  1  0
 28 32  2  0
 29 33  2  0
 31 34  1  0
 20 35  1  0
 35 36  1  0
M  END
> <Source_Id>
C06683

> <Synonyms>
Ceftriaxone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ceftriaxone

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=O)NN3C)\c4csc(N)n4

> <MMDid>
4224

> <Molecular_Formula>
C18H18N8O7S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.04606

$$$$

  SciTegic01210910582D

 78 78  0  0  1  0            999 V2000
   -3.9517    0.6138    0.0000 C   0  0  2  0  0  0
   -3.7793    1.2931    0.0000 C   0  0
   -3.3931   -0.1069    0.0000 O   0  0
   -4.6345    0.7138    0.0000 C   0  0
   -2.9241    1.6207    0.0000 N   0  0
   -4.2621    1.8069    0.0000 O   0  0
   -3.9276   -0.7517    0.0000 C   0  0
   -4.8862    1.3655    0.0000 C   0  0
   -5.0759    0.1724    0.0000 C   0  0
   -3.1138    2.5035    0.0000 C   0  0  1  0  0  0
   -3.7345   -1.4345    0.0000 C   0  0  1  0  0  0
   -4.6034   -0.5483    0.0000 O   0  0
   -2.6207    3.0103    0.0000 C   0  0
   -3.6483    2.9345    0.0000 C   0  0
   -2.9966   -1.6862    0.0000 N   0  0
   -4.3793   -1.6862    0.0000 C   0  0
   -1.7690    3.0379    0.0000 O   0  0
   -2.9379    3.7621    0.0000 O   0  0
   -3.5414    3.6310    0.0000 C   0  0
   -4.3103    2.6862    0.0000 C   0  0
   -3.0276   -2.6138    0.0000 C   0  0
   -4.4862   -2.3690    0.0000 C   0  0
   -4.9345   -1.2448    0.0000 C   0  0
   -1.4414    3.7172    0.0000 C   0  0  2  0  0  0
   -2.5069   -3.1069    0.0000 C   0  0  1  0  0  0
   -3.6345   -2.8724    0.0000 O   0  0
   -0.7621    3.9138    0.0000 C   0  0
   -1.9552    4.3724    0.0000 C   0  0
   -1.6655   -2.9414    0.0000 O   0  0
   -2.7448   -3.8138    0.0000 C   0  0
   -0.1138    3.3207    0.0000 N   0  0
   -0.5448    4.5897    0.0000 O   0  0
   -1.2966   -3.7690    0.0000 C   0  0
    0.6034    3.9414    0.0000 C   0  0  2  0  0  0
   -0.6310   -3.9517    0.0000 C   0  0
   -1.6138   -4.3759    0.0000 O   0  0
    1.2828    3.7621    0.0000 C   0  0
    0.7103    4.6172    0.0000 C   0  0
    0.0034   -3.4138    0.0000 N   0  0
   -0.7345   -4.6276    0.0000 C   0  0
    1.6862    2.9345    0.0000 O   0  0
    1.8035    4.2655    0.0000 O   0  0
    0.1621    5.0586    0.0000 C   0  0
    1.3552    4.8724    0.0000 C   0  0
    0.7552   -3.9241    0.0000 C   0  0
   -0.1897   -5.0690    0.0000 C   0  0
   -1.3828   -4.8793    0.0000 C   0  0
    2.4931    3.0966    0.0000 C   0  0  1  0  0  0
    1.4138   -3.7241    0.0000 C   0  0  2  0  0  0
    0.6034   -4.6690    0.0000 O   0  0
    3.0000    2.6069    0.0000 C   0  0
    2.9310    3.6448    0.0000 C   0  0
    1.7724   -2.9172    0.0000 O   0  0
    1.6690   -4.3793    0.0000 C   0  0
    3.0621    1.6759    0.0000 N   0  0
    3.6966    2.8655    0.0000 O   0  0
    2.6966    4.2897    0.0000 C   0  0
    3.6207    3.5276    0.0000 C   0  0
    2.6000   -3.0172    0.0000 C   0  0
    1.2276   -4.9241    0.0000 C   0  0
    2.3655   -4.4828    0.0000 C   0  0
    3.7103    1.4276    0.0000 C   0  0  1  0  0  0
    3.0931   -2.5103    0.0000 C   0  0  1  0  0  0
    2.8517   -3.7862    0.0000 O   0  0
    3.9172    0.7448    0.0000 C   0  0
    4.3759    1.6759    0.0000 C   0  0
    3.1241   -1.5793    0.0000 N   0  0
    3.6345   -2.9414    0.0000 C   0  0
    3.4276   -0.1069    0.0000 O   0  0
    4.5931    0.6276    0.0000 O   0  0
    4.4793    2.3621    0.0000 C   0  0
    4.9034    1.2345    0.0000 C   0  0
    3.7690   -1.3000    0.0000 C   0  0
    4.2862   -2.6931    0.0000 C   0  0
    3.5345   -3.6379    0.0000 C   0  0
    3.9345   -0.6207    0.0000 C   0  0  2  0  0  0
    4.4172   -1.5207    0.0000 O   0  0
    4.5931   -0.3103    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
 10  5  1  6
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
 11 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 21 25  1  0
 21 26  2  0
 24 27  1  0
 24 28  1  1
 25 29  1  0
 25 30  1  1
 27 31  1  0
 27 32  2  0
 29 33  1  0
 34 31  1  1
 33 35  1  0
 33 36  2  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 37 41  1  0
 37 42  2  0
 38 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 40 47  1  0
 48 41  1  6
 45 49  1  0
 45 50  2  0
 48 51  1  0
 48 52  1  0
 49 53  1  6
 49 54  1  0
 51 55  1  0
 51 56  2  0
 52 57  1  0
 52 58  1  0
 53 59  1  0
 54 60  1  0
 54 61  1  0
 62 55  1  6
 59 63  1  0
 59 64  2  0
 62 65  1  0
 62 66  1  0
 63 67  1  1
 63 68  1  0
 65 69  1  0
 65 70  2  0
 66 71  1  0
 66 72  1  0
 67 73  1  0
 68 74  1  0
 68 75  1  0
 69 76  1  0
 73 77  2  0
 76 78  1  1
 73 76  1  0
M  END
> <Source_Id>
C06684

> <Synonyms>
Valinomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valinomycin

> <Canonical_Smiles>
CC(C)[C@H]1NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)
C

> <MMDid>
4225

> <Molecular_Formula>
C54H90N6O18

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
6

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1110.631164

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   22.4512  -14.7698    0.0000 C   0  0  1  0  0  0
   22.4571  -16.1745    0.0000 C   0  0  1  0  0  0
   23.6635  -14.0587    0.0000 C   0  0
   21.2331  -14.0704    0.0000 C   0  0
   21.2507  -16.8738    0.0000 C   0  0
   23.6693  -16.8679    0.0000 O   0  0
   23.6576  -12.6601    0.0000 C   0  0  2  0  0  0
   24.8700  -14.7640    0.0000 O   0  0
   21.2273  -12.6717    0.0000 C   0  0  2  0  0  0
   20.0442  -16.1802    0.0000 C   0  0
   22.4395  -11.9664    0.0000 C   0  0
   24.8583  -11.9548    0.0000 C   0  0
   20.0092  -11.9664    0.0000 C   0  0
   18.8318  -16.8738    0.0000 C   0  0
   20.0442  -14.7757    0.0000 C   0  0
   17.6197  -16.1802    0.0000 C   0  0
   18.8318  -14.0704    0.0000 C   0  0
   17.6197  -14.7757    0.0000 N   0  0
   16.4015  -16.8679    0.0000 O   0  0
   18.8202  -12.6717    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  1  6
  9 13  1  1
 10 14  1  0
 10 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
  9 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C06685

> <Synonyms>
Cycloheximide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloheximide

> <Canonical_Smiles>
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2

> <MMDid>
4226

> <Molecular_Formula>
C15H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.162709

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   28.0700  -15.2600    0.0000 C   0  0
   28.0700  -16.6600    0.0000 C   0  0
   29.3300  -17.3600    0.0000 C   0  0
   30.5200  -16.6600    0.0000 C   0  0
   30.5200  -15.2600    0.0000 C   0  0
   29.3300  -14.5600    0.0000 C   0  0
   31.8500  -17.0800    0.0000 O   0  0
   32.6900  -15.9600    0.0000 C   0  0  1  0  0  0
   31.8500  -14.8400    0.0000 C   0  0
   33.3900  -17.2200    0.0000 C   0  0  1  0  0  0
   34.7900  -17.2200    0.0000 C   0  0
   35.4900  -15.9600    0.0000 C   0  0
   34.7900  -14.7700    0.0000 C   0  0
   33.3900  -14.7700    0.0000 C   0  0
   29.3300  -13.1600    0.0000 O   0  0
   28.0700  -12.4600    0.0000 C   0  0
   26.8800  -17.3600    0.0000 O   0  0
   25.6900  -16.6600    0.0000 C   0  0
   29.3300  -18.7600    0.0000 Cl  0  0
   31.8500  -13.4400    0.0000 O   0  0
   33.3900  -13.3700    0.0000 O   0  0
   34.5800  -12.6700    0.0000 C   0  0
   36.8900  -15.9600    0.0000 O   0  0
   33.3900  -18.6200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
  6 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
  3 19  1  0
  9 20  2  0
 14 21  1  0
 21 22  1  0
 12 23  2  0
  8  9  1  1
  8  7  1  6
 10 24  1  1
M  END
> <Source_Id>
C06686

> <Synonyms>
Griseofulvin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Griseofulvin

> <Canonical_Smiles>
COC1CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O

> <MMDid>
4227

> <Molecular_Formula>
C17H19ClO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.08701771

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   22.6983  -16.5436    0.0000 C   0  0
   22.6983  -15.1538    0.0000 C   0  0
   23.9247  -17.2386    0.0000 N   0  0
   21.4721  -17.2386    0.0000 C   0  0
   23.9247  -14.4530    0.0000 C   0  0
   21.4721  -14.4530    0.0000 C   0  0
   25.1509  -16.5436    0.0000 C   0  0
   23.9188  -18.6458    0.0000 C   0  0
   20.2516  -16.5436    0.0000 C   0  0
   25.1509  -15.1538    0.0000 C   0  0
   23.9188  -13.0399    0.0000 O   0  0
   20.2516  -15.1538    0.0000 C   0  0
   22.7042  -19.3349    0.0000 C   0  0
   19.0428  -17.2210    0.0000 N   0  0
   26.3654  -14.4414    0.0000 C   0  0
   19.0428  -14.4707    0.0000 F   0  0
   17.8398  -16.5202    0.0000 C   0  0
   19.0428  -18.6050    0.0000 C   0  0
   27.5859  -15.1421    0.0000 O   0  0
   26.3597  -13.0283    0.0000 O   0  0
   16.6370  -17.2210    0.0000 C   0  0
   17.8457  -19.2998    0.0000 C   0  0
   16.6370  -18.6108    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
  7 10  2  0
  9 12  1  0
 22 23  1  0
M  END
> <Source_Id>
C06687
D00210
DB01059

> <Synonyms>
Norfloxacin
Norfloxacin (JP15/USP/INN)
 NFLX
 Noroxin (TN)
Norfloxacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Norfloxacin

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3

> <MMDid>
4228

> <Molecular_Formula>
C16H18FN3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.1332202

$$$$

  SciTegic01210910582D

 59 63  0  0  1  0            999 V2000
   28.4218  -13.6612    0.0000 C   0  0  1  0  0  0
   28.4218  -15.0783    0.0000 C   0  0  2  0  0  0
   30.7837  -15.0109    0.0000 O   0  0
   30.7837  -13.6612    0.0000 C   0  0  2  0  0  0
   29.5690  -12.9864    0.0000 C   0  0  1  0  0  0
   33.0781  -13.6612    0.0000 C   0  0
   31.9309  -12.9864    0.0000 C   0  0  2  0  0  0
   34.2927  -15.7532    0.0000 C   0  0
   35.4400  -15.0783    0.0000 C   0  0
   35.4400  -13.6612    0.0000 C   0  0
   34.2927  -12.9864    0.0000 C   0  0
   31.9309  -11.6367    0.0000 C   0  0
   29.5690  -11.6367    0.0000 C   0  0
   27.2746  -12.9864    0.0000 O   0  0
   36.5872  -15.7532    0.0000 C   0  0
   33.1455  -15.0783    0.0000 O   0  0
   34.2927  -17.3728    0.0000 N   0  0
   27.2746  -15.7532    0.0000 C   0  0  2  0  0  0
   26.1274  -15.0783    0.0000 O   0  0
   27.2746  -17.3728    0.0000 C   0  0  1  0  0  0
   33.1455  -18.0476    0.0000 C   0  0
   33.1455  -19.3973    0.0000 C   0  0
   31.9309  -17.3728    0.0000 C   0  0
   30.7837  -18.0476    0.0000 C   0  0
   30.7837  -19.3973    0.0000 C   0  0
   31.9309  -20.0721    0.0000 C   0  0
   29.6364  -17.3728    0.0000 C   0  0
   28.4218  -18.0476    0.0000 C   0  0
   28.4218  -19.3973    0.0000 C   0  0
   29.6364  -20.0721    0.0000 C   0  0
   31.9309  -16.0231    0.0000 O   0  0
   29.6364  -16.0231    0.0000 O   0  0
   27.2746  -13.9987    0.0000 C   0  0
   24.9126  -14.4035    0.0000 C   0  0
   23.7654  -15.0783    0.0000 C   0  0
   24.9126  -13.0538    0.0000 O   0  0
   26.1274  -18.0476    0.0000 C   0  0  1  0  0  0
   24.9801  -17.3728    0.0000 O   0  0
   26.1274  -19.3973    0.0000 C   0  0
   26.1274  -16.4280    0.0000 C   0  0
   23.8329  -18.0476    0.0000 C   0  0
   24.9801  -20.0721    0.0000 C   0  0
   24.9801  -21.4218    0.0000 O   0  0
   27.2746  -20.0721    0.0000 O   0  0
   27.2746  -21.4218    0.0000 C   0  0  1  0  0  0
   29.6364  -21.4218    0.0000 C   0  0
   27.2746  -22.7714    0.0000 C   0  0
   28.4218  -16.6979    0.0000 C   0  0
   31.9309  -21.4218    0.0000 O   0  0
   30.7162  -22.0966    0.0000 O   0  0
   34.3237  -20.0910    0.0000 C   0  0
   35.5190  -19.4142    0.0000 N   0  0
   36.6904  -20.1036    0.0000 N   0  0
   36.6786  -21.4908    0.0000 C   0  0
   37.8820  -22.1992    0.0000 C   0  0
   39.0973  -21.5114    0.0000 N   0  0
   39.1090  -20.1242    0.0000 C   0  0
   37.9057  -19.4157    0.0000 C   0  0
   40.3062  -22.2232    0.0000 C   0  0
  1  2  1  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  7 12  1  1
  5 13  1  6
  1 14  1  6
  9 15  1  0
  8 16  2  0
  8 17  1  0
  2 18  1  0
 18 19  1  1
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 23 31  1  0
 27 32  1  0
  2 33  1  1
 19 34  1  0
 34 35  1  0
 34 36  2  0
 26 22  2  0
 20 37  1  0
 37 38  1  6
 37 39  1  0
 20 40  1  6
 38 41  1  0
 39 42  2  0
 42 43  1  0
 29 44  1  0
 44 45  1  0
 43 45  1  0
 30 46  1  0
 45 46  1  0
 45 47  1  6
 28 48  1  0
 26 49  1  0
 50 46  2  0
 22 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 53 58  1  0
 56 59  1  0
M  END
> <Source_Id>
C06688

> <Synonyms>
Rifampicin
 Rifampin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rifampicin

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=O

> <MMDid>
4229

> <Molecular_Formula>
C43H58N4O12

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.405126

$$$$

  SciTegic01210910582D

101110  0  0  1  0            999 V2000
   28.3883  -25.5444    0.0000 C   0  0  1  0  0  0
   28.3976  -24.2014    0.0000 C   0  0
   29.5412  -26.2129    0.0000 O   0  0
   29.5596  -23.5491    0.0000 C   0  0  2  0  0  0
   30.7033  -25.5605    0.0000 C   0  0  2  0  0  0
   30.7125  -24.2175    0.0000 C   0  0  1  0  0  0
   28.6312  -22.4623    0.0000 C   0  0
   30.5233  -22.4754    0.0000 N   0  0
   31.8637  -26.2290    0.0000 C   0  0
   31.8821  -23.5653    0.0000 O   0  0
   26.1642  -21.2697    0.0000 C   0  0
   27.3216  -20.6019    0.0000 C   0  0
   25.0064  -20.6092    0.0000 C   0  0
   26.1725  -22.6054    0.0000 O   0  0
   27.3143  -19.2588    0.0000 C   0  0
   28.4718  -21.2624    0.0000 O   0  0
   24.9991  -19.2736    0.0000 C   0  0
   23.8416  -21.2624    0.0000 O   0  0
   25.0117  -24.3714    0.0000 C   0  0  1  0  0  0
   26.1493  -18.5911    0.0000 C   0  0
   29.6368  -20.5945    0.0000 C   0  0
   22.6765  -20.6019    0.0000 C   0  0
   25.0117  -25.7144    0.0000 C   0  0  1  0  0  0
   23.8469  -23.7037    0.0000 O   0  0
   26.1821  -16.4749    0.0000 C   0  0  2  0  0  0
   29.6368  -19.2588    0.0000 C   0  0
   30.7944  -21.2549    0.0000 C   0  0
   21.5191  -21.2624    0.0000 C   0  0
   22.6691  -19.2588    0.0000 C   0  0
   23.8616  -26.3972    0.0000 C   0  0  2  0  0  0
   22.6819  -24.3863    0.0000 C   0  0  1  0  0  0
   27.2622  -15.7996    0.0000 C   0  0
   24.9621  -15.8069    0.0000 N   0  0
   30.7944  -18.5835    0.0000 C   0  0
   28.4718  -18.5762    0.0000 Cl  0  0
   31.9445  -20.5945    0.0000 C   0  0
   20.3613  -20.6092    0.0000 C   0  0
   21.5115  -22.5981    0.0000 Cl  0  0
   21.5042  -18.5911    0.0000 C   0  0
   22.6891  -25.7368    0.0000 C   0  0  1  0  0  0
   23.8542  -27.7254    0.0000 O   0  0
   28.4273  -16.4749    0.0000 N   0  0
   27.2549  -14.4639    0.0000 O   0  0
   23.8043  -16.4822    0.0000 C   0  0
   31.9445  -19.2588    0.0000 C   0  0
   20.3541  -19.2736    0.0000 C   0  0
   21.5241  -26.3897    0.0000 O   0  0
   29.5774  -15.7996    0.0000 C   0  0  2  0  0  0
   22.6469  -15.8145    0.0000 C   0  0  1  0  0  0
   23.7971  -17.8179    0.0000 O   0  0
   33.0947  -18.5762    0.0000 C   0  0  2  0  0  0
   19.1890  -18.5911    0.0000 C   0  0  2  0  0  0
   29.5848  -14.4639    0.0000 C   0  0
   30.7350  -16.4673    0.0000 C   0  0
   21.4893  -16.4898    0.0000 N   0  0
   33.0872  -16.4749    0.0000 C   0  0  2  0  0  0
   34.2522  -19.2515    0.0000 O   0  0
   19.1816  -16.4971    0.0000 C   0  0  2  0  0  0
   18.0240  -19.2588    0.0000 O   0  0
   30.7425  -13.7960    0.0000 C   0  0
   28.4200  -13.7960    0.0000 C   0  0
   31.8924  -15.7921    0.0000 N   0  0
   20.3392  -15.8218    0.0000 C   0  0
   34.2449  -15.7996    0.0000 C   0  0
   18.0166  -15.8293    0.0000 N   0  0
   30.7425  -12.4530    0.0000 C   0  0
   28.4200  -12.4603    0.0000 C   0  0
   20.4016  -14.4861    0.0000 O   0  0
   34.2374  -14.4639    0.0000 N   0  0
   35.4024  -16.4749    0.0000 O   0  0
   16.8590  -16.4898    0.0000 C   0  0
   31.9073  -11.7999    0.0000 C   0  0
   29.5774  -11.7850    0.0000 C   0  0
   33.0723  -13.7960    0.0000 C   0  0  2  0  0  0
   15.7014  -15.8218    0.0000 C   0  0  1  0  0  0
   16.8516  -17.8252    0.0000 O   0  0
   33.0650  -12.4603    0.0000 C   0  0
   31.9000  -10.4569    0.0000 C   0  0
   35.3134  -12.5124    0.0000 C   0  0
   15.6941  -14.4861    0.0000 C   0  0
   14.5364  -16.4822    0.0000 N   0  0
   34.2225  -11.7850    0.0000 C   0  0
   33.0502   -9.7816    0.0000 C   0  0
   30.7350   -9.7816    0.0000 O   0  0
   34.2152  -10.4420    0.0000 C   0  0
   35.3652   -9.7595    0.0000 O   0  0
   30.7384  -17.8345    0.0000 O   0  0
   29.6421  -10.3894    0.0000 O   0  0
   36.5042  -13.2054    0.0000 O   0  0
   35.2479  -11.1478    0.0000 O   0  0
   14.5335  -17.8344    0.0000 C   0  0
   14.5080  -13.8109    0.0000 C   0  0
   13.2901  -14.5237    0.0000 C   0  0
   14.4994  -12.4576    0.0000 C   0  0
   22.6432  -13.6297    0.0000 C   0  0
   23.8178  -12.9471    0.0000 C   0  0
   24.9910  -13.6202    0.0000 N   0  0
   23.8141  -11.5616    0.0000 O   0  0
   21.4879  -23.7063    0.0000 C   0  0
   20.3248  -24.3871    0.0000 O   0  0
   26.6300  -26.4003    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
  4  8  1  6
  5  9  1  6
  6 10  1  6
  5  6  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 19 14  1  1
 15 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  2  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 25 33  1  1
 26 34  2  0
 26 35  1  0
 27 36  1  0
 28 37  2  0
 28 38  1  0
 29 39  1  0
 30 40  1  0
 30 41  1  1
 32 42  1  0
 32 43  2  0
 33 44  1  0
 34 45  1  0
 37 46  1  0
 40 47  1  6
 42 48  1  0
 44 49  1  0
 44 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 48 54  1  6
 49 55  1  0
 51 56  1  0
 51 57  1  6
 52 58  1  0
 52 59  1  1
 53 60  1  0
 53 61  2  0
 54 62  1  0
 55 63  1  0
 56 64  1  0
 58 65  1  1
 60 66  2  0
 61 67  1  0
 63 68  2  0
 64 69  1  0
 64 70  2  0
 65 71  1  0
 66 72  1  0
 66 73  1  0
 69 74  1  0
 71 75  1  0
 71 76  2  0
 72 77  2  0
 72 78  1  0
 74 79  1  1
 75 80  1  0
 75 81  1  6
 77 82  1  0
 78 83  2  0
 78 84  1  0
 82 85  2  0
 85 86  1  0
 17 20  2  0
 31 40  1  0
 36 45  2  0
 39 46  2  0
 56 62  1  6
 58 63  1  6
 67 73  2  0
 74 77  1  0
 83 85  1  0
 54 87  2  0
 73 88  1  0
 79 89  1  0
 79 90  2  0
 81 91  1  0
 80 92  1  0
 92 93  1  0
 92 94  1  0
 49 95  1  1
 95 96  1  0
 96 97  1  0
 96 98  2  0
 31 99  1  1
 99100  1  0
 23101  1  6
  1101  1  1
M  END
> <Source_Id>
C06689
LMPK14000004

> <Synonyms>
Vancomycin
LMPK14000004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Vancomycin

> <Canonical_Smiles>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)[C
@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2

> <MMDid>
4230

> <Molecular_Formula>
C66H75Cl2N9O24

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1447.43020642

$$$$

  SciTegic01210910582D

 79 82  0  0  1  0            999 V2000
   36.4516  -18.9115    0.0000 C   0  0
   35.7307  -18.4990    0.0000 O   0  0
   35.0110  -18.9134    0.0000 C   0  0  1  0  0  0
   35.0121  -19.7444    0.0000 C   0  0  2  0  0  0
   35.7329  -20.1611    0.0000 C   0  0  1  0  0  0
   36.4527  -19.7425    0.0000 C   0  0  2  0  0  0
   37.1682  -18.5031    0.0000 O   0  0
   34.2891  -20.1531    0.0000 O   0  0
   35.7340  -20.9903    0.0000 N   0  0
   37.1677  -20.1583    0.0000 O   0  0
   34.2918  -18.5018    0.0000 C   0  0
   24.2958  -18.5167    0.0000 C   0  0
   23.5792  -18.9250    0.0000 C   0  0
   23.5745  -19.7498    0.0000 C   0  0
   24.2864  -20.1663    0.0000 C   0  0
   25.0031  -19.7580    0.0000 C   0  0
   25.0078  -18.9332    0.0000 C   0  0
   37.8786  -16.4391    0.0000 C   0  0
   38.5966  -16.0221    0.0000 C   0  0
   37.1579  -16.0255    0.0000 O   0  0
   37.8786  -17.2626    0.0000 C   0  0
   38.5966  -15.1986    0.0000 C   0  0
   39.3138  -16.4357    0.0000 C   0  0
   37.1579  -15.1986    0.0000 C   0  0
   37.1648  -17.6762    0.0000 C   0  0
   37.8786  -14.7850    0.0000 C   0  0
   39.3103  -14.7816    0.0000 O   0  0
   36.4475  -14.7885    0.0000 C   0  0
   37.1544  -14.3715    0.0000 O   0  0
   36.4544  -17.2695    0.0000 C   0  0
   35.7337  -15.2020    0.0000 C   0  0
   35.7406  -17.6796    0.0000 C   0  0
   35.0158  -14.7919    0.0000 C   0  0
   35.7337  -16.0290    0.0000 O   0  0
   35.0268  -17.2772    0.0000 C   0  0
   34.3020  -15.2055    0.0000 C   0  0
   34.3089  -17.6906    0.0000 C   0  0
   33.5883  -14.7954    0.0000 C   0  0
   33.5951  -17.2806    0.0000 C   0  0
   32.8779  -15.2130    0.0000 C   0  0
   32.8848  -17.6941    0.0000 C   0  0
   32.1599  -14.8030    0.0000 C   0  0
   32.1710  -17.2841    0.0000 C   0  0
   31.4461  -15.2165    0.0000 C   0  0
   31.4530  -17.6975    0.0000 C   0  0
   30.7323  -14.8065    0.0000 C   0  0
   31.4461  -16.0435    0.0000 O   0  0
   30.7392  -17.2875    0.0000 C   0  0
   30.0185  -15.2199    0.0000 C   0  0
   30.0254  -17.7010    0.0000 C   0  0
   29.3040  -14.8099    0.0000 C   0  0
   29.3151  -17.2909    0.0000 C   0  0
   28.5902  -15.2234    0.0000 C   0  0
   28.5936  -17.7044    0.0000 C   0  0
   27.8764  -14.8134    0.0000 C   0  0
   28.5902  -16.0504    0.0000 O   0  0
   27.8799  -17.2944    0.0000 C   0  0
   27.1626  -15.2268    0.0000 C   0  0
   27.1661  -17.7079    0.0000 C   0  0
   27.1626  -16.0539    0.0000 O   0  0
   26.4447  -14.8134    0.0000 O   0  0
   26.4447  -17.2944    0.0000 C   0  0
   26.4447  -16.4674    0.0000 C   0  0
   25.7358  -17.7079    0.0000 C   0  0
   32.8830  -16.0380    0.0000 O   0  0
   34.2958  -16.0292    0.0000 O   0  0
   25.7292  -16.0542    0.0000 C   0  0
   25.0167  -16.4625    0.0000 C   0  0
   24.3042  -16.0500    0.0000 C   0  0
   23.5917  -16.4583    0.0000 C   0  0
   22.8792  -16.0458    0.0000 O   0  0
   25.7250  -15.2292    0.0000 C   0  0
   24.3000  -15.2250    0.0000 C   0  0
   23.5875  -17.2833    0.0000 C   0  0
   40.0250  -16.0167    0.0000 O   0  0
   39.5250  -17.2292    0.0000 O   0  0
   24.3000  -17.6958    0.0000 C   0  0
   25.0150  -17.2842    0.0000 O   0  0
   24.2817  -20.9913    0.0000 N   0  0
  7  1  1  0
  1  2  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 24 29  1  0
 25  7  1  0
 25 30  1  0
 28 31  1  0
 30 32  2  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 35 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  2  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  1  0
 44 47  2  0
 45 48  1  0
 46 49  1  0
 48 50  2  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  2  0
 54 57  1  0
 55 58  1  0
 57 59  2  0
 58 60  1  0
 58 61  2  0
 59 62  1  0
 60 63  1  0
 62 64  1  0
 24 26  1  0
 62 63  1  0
  4  8  1  6
 40 65  1  0
 12 13  2  0
 36 66  1  0
 13 14  1  0
 63 67  1  0
 14 15  2  0
 67 68  1  0
 15 16  1  0
 68 69  1  0
 16 17  2  0
 69 70  1  0
 17 12  1  0
 70 71  1  0
  2  3  1  0
 67 72  1  0
  5  9  1  1
 69 73  1  0
  3  4  1  0
 70 74  1  0
  6 10  1  1
 23 75  2  0
  4  5  1  0
 23 76  1  0
  3 11  1  1
 74 77  1  0
 77 12  1  0
  5  6  1  0
 77 78  2  0
  6  1  1  0
 15 79  1  0
M  END
> <Source_Id>
C06690

> <Synonyms>
Candicidin D
 FR-008-III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candicidin D

> <Canonical_Smiles>
CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(=O)O)C(O)CC(=O)c4ccc(N)cc4

> <MMDid>
4231

> <Molecular_Formula>
C59H84N2O18

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1108.571918

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
    3.5948  -45.2961    0.0000 C   0  0
    3.8991  -45.8283    0.0000 C   0  0
    3.9018  -44.7708    0.0000 C   0  0
    2.9835  -45.2927    0.0000 C   0  0
    4.5105  -45.8318    0.0000 C   0  0
    3.5914  -46.3570    0.0000 C   0  0
    4.5098  -44.7742    0.0000 C   0  0
    3.5914  -44.2352    0.0000 O   0  0
    2.6758  -45.8214    0.0000 C   0  0
    2.6723  -44.7570    0.0000 O   0  0
    4.8113  -45.3030    0.0000 C   0  0
    4.8113  -46.3570    0.0000 O   0  0
    2.9801  -46.3536    0.0000 C   0  0
    3.8957  -46.8823    0.0000 O   0  0
    4.8210  -44.2483    0.0000 C   0  0  2  0  0  0
    2.0609  -45.8214    0.0000 C   0  0
    5.4193  -45.3023    0.0000 C   0  0
    5.4254  -44.2552    0.0000 O   0  0
    4.5105  -43.7126    0.0000 C   0  0
    1.7504  -45.2892    0.0000 C   0  0
    1.7539  -46.3605    0.0000 C   0  0
    5.7263  -44.7805    0.0000 C   0  0  2  0  0  0
    1.1363  -45.2927    0.0000 C   0  0
    2.0582  -44.7578    0.0000 O   0  0
    1.1391  -46.3605    0.0000 C   0  0
    6.3376  -44.7805    0.0000 C   0  0
    0.8320  -45.8283    0.0000 C   0  0
    0.8286  -44.7605    0.0000 C   0  0
    0.8320  -46.8885    0.0000 O   0  0
    6.6419  -44.2448    0.0000 C   0  0
    0.2103  -45.8283    0.0000 C   0  0
    0.2103  -44.7639    0.0000 C   0  0
    1.1294  -44.2255    0.0000 O   0  0
    7.2533  -44.2448    0.0000 O   0  0
    6.3349  -43.7195    0.0000 O   0  0
   -0.0932  -45.2961    0.0000 C   0  0
   -0.0967  -46.3570    0.0000 O   0  0
   -0.0898  -44.2318    0.0000 C   0  0  2  0  0  0
   -0.7081  -45.2961    0.0000 C   0  0
   -0.7046  -44.2318    0.0000 O   0  0
    0.2076  -43.6961    0.0000 C   0  0
   -1.0158  -44.7639    0.0000 C   0  0  2  0  0  0
   -1.6299  -44.7570    0.0000 C   0  0
   -1.9411  -44.2255    0.0000 C   0  0
   -2.5525  -44.2255    0.0000 O   0  0
   -1.6333  -43.6969    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 15 18  1  0
 15 19  1  1
 16 20  1  0
 16 21  2  0
 17 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  6
 23 27  1  0
 23 28  2  0
 25 29  2  0
 26 30  1  0
 27 31  2  0
 28 32  1  0
 28 33  1  0
 30 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  0
 32 38  1  0
 36 39  1  0
 38 40  1  0
 38 41  1  6
 39 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  1  0
 44 46  2  0
  7 11  2  0
  9 13  2  0
 18 22  1  0
 25 27  1  0
 32 36  2  0
 40 42  1  0
M  END
> <Source_Id>
C06691

> <Synonyms>
Actinorhodine
 Actinorhodin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Actinorhodine

> <Canonical_Smiles>
C[C@H]1O[C@H](CC(=O)O)Cc2c(O)c3C(=O)C=C(C(=O)c3c(O)c12)C4=CC(=O)c5c(O)c6C[C@@H](CC(=O)O)O[C@H](C)c6c(O)c5C4=O

> <MMDid>
4232

> <Molecular_Formula>
C32H26O14

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.13226

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
    2.0690   -0.2552    0.0000 C   0  0  2  0  0  0
    2.8552   -0.0034    0.0000 N   0  0
    1.3931    0.2552    0.0000 O   0  0
    1.8241   -1.0207    0.0000 C   0  0  1  0  0  0
    3.0448    0.7931    0.0000 C   0  0
    3.4552   -0.5655    0.0000 C   0  0
    0.7276   -0.2414    0.0000 C   0  0  1  0  0  0
    0.9862   -1.0207    0.0000 C   0  0  1  0  0  0
    2.2310   -1.7345    0.0000 O   0  0
    3.8310    1.0379    0.0000 C   0  0
    4.2483   -0.3276    0.0000 N   0  0
    3.2724   -1.3759    0.0000 O   0  0
   -0.0759   -0.0207    0.0000 C   0  0
    0.7310   -1.8276    0.0000 O   0  0
    4.4276    0.4690    0.0000 C   0  0
    4.0207    1.8414    0.0000 C   0  0
   -0.7897   -0.4345    0.0000 N   0  0
   -0.0793    0.8034    0.0000 C   0  0
    5.2172    0.7069    0.0000 O   0  0
    4.8138    2.0621    0.0000 O   0  0
   -1.5000   -0.0207    0.0000 C   0  0
    0.5034    1.3897    0.0000 O   0  0
   -0.6690    1.3897    0.0000 O   0  0
   -2.2138   -0.4345    0.0000 C   0  0
   -1.5069    0.8034    0.0000 O   0  0
   -2.9276   -0.0207    0.0000 C   0  0
   -2.2172   -1.2586    0.0000 N   0  0
   -3.6379   -0.4345    0.0000 C   0  0
   -2.9310    0.8034    0.0000 O   0  0
   -4.3517   -0.0207    0.0000 C   0  0
   -3.6414   -1.2586    0.0000 O   0  0
   -5.0621   -0.4345    0.0000 O   0  0
   -5.7759   -0.0207    0.0000 C   0  0
   -6.4931   -0.4310    0.0000 N   0  0
   -5.7793    0.8034    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 10 16  1  0
 13 17  1  0
 13 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 21 24  1  0
 21 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
  7  8  1  0
 11 15  1  0
M  END
> <Source_Id>
C06692

> <Synonyms>
Polyoxin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyoxin B

> <Canonical_Smiles>
NC(C(O)C(O)COC(=O)N)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(CO)C(=O)NC2=O)C(=O)O

> <MMDid>
4233

> <Molecular_Formula>
C17H25N5O13

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.14489

$$$$

  SciTegic01210910582D

 47 51  0  0  1  0            999 V2000
   20.4952  -15.9886    0.0000 C   0  0  2  0  0  0
   21.8322  -16.9986    0.0000 O   0  0
   19.8178  -17.1539    0.0000 O   0  0
   21.1664  -14.8115    0.0000 C   0  0
   19.8237  -14.8244    0.0000 C   0  0
   23.1880  -15.9827    0.0000 C   0  0  1  0  0  0
   18.4750  -17.1481    0.0000 C   0  0  2  0  0  0
   22.5095  -14.8115    0.0000 C   0  0
   18.4867  -14.8244    0.0000 C   0  0  1  0  0  0
   24.5308  -15.9827    0.0000 C   0  0  2  0  0  0
   17.7906  -18.3122    0.0000 C   0  0  2  0  0  0
   17.8094  -15.9827    0.0000 C   0  0  1  0  0  0
   17.8035  -13.6415    0.0000 O   0  0
   25.9216  -16.9986    0.0000 O   0  0
   25.2023  -14.8056    0.0000 C   0  0
   16.4419  -18.3122    0.0000 C   0  0  2  0  0  0
   18.4562  -19.4777    0.0000 C   0  0
   16.4536  -15.9710    0.0000 C   0  0
   27.2224  -15.9710    0.0000 C   0  0  1  0  0  0
   26.5451  -14.8056    0.0000 C   0  0
   15.7646  -19.4777    0.0000 C   0  0  1  0  0  0
   15.7646  -17.1353    0.0000 O   0  0
   28.5724  -15.9710    0.0000 C   0  0  2  0  0  0
   27.8823  -14.7998    0.0000 C   0  0
   14.4160  -19.4777    0.0000 C   0  0
   16.4303  -20.6421    0.0000 C   0  0
   14.4160  -17.1353    0.0000 C   0  0
   29.9444  -16.9273    0.0000 O   0  0
   13.7258  -20.6421    0.0000 O   0  0
   13.4525  -18.5142    0.0000 O   0  0
   31.2583  -15.9653    0.0000 C   0  0  2  0  0  0
   30.5808  -14.7998    0.0000 C   0  0
   32.6010  -15.9653    0.0000 C   0  0  1  0  0  0
   33.2666  -17.1294    0.0000 O   0  0
   33.2852  -14.7998    0.0000 C   0  0  2  0  0  0
   34.6167  -17.1353    0.0000 C   0  0  2  0  0  0
   34.6224  -14.8056    0.0000 C   0  0
   32.5953  -13.6298    0.0000 C   0  0
   35.2938  -15.9769    0.0000 C   0  0  1  0  0  0
   35.9944  -17.1294    0.0000 C   0  0
   34.6036  -18.5142    0.0000 O   0  0
   36.6426  -15.9710    0.0000 C   0  0
   36.6904  -18.3239    0.0000 O   0  0
   29.2145  -13.4469    0.0000 C   0  0
   23.1797  -17.5358    0.0000 C   0  0
   29.2781  -14.7853    0.0000 C   0  0  2  0  0  0
   27.1716  -13.5984    0.0000 C   0  0
 10 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  6
 19 14  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 19 23  1  0
 19 24  1  6
 21 25  1  0
 21 26  1  6
 22 27  1  0
 23 28  1  1
 23 46  1  0
 25 29  1  0
 25 30  2  0
 31 28  1  6
 46 32  1  0
 31 33  1  0
 33 34  1  6
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  0
 36 40  1  6
 36 41  1  1
 39 42  1  1
 40 43  1  0
  6  8  1  0
  9 12  1  0
 19 20  1  0
 31 32  1  0
 37 39  1  0
  1  2  1  1
  1  3  1  0
  1  4  1  6
  1  5  1  0
  6  2  1  0
 46 44  1  1
  7  3  1  6
  4  8  1  0
  5  9  1  0
  6 45  1  6
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  1
 24 47  1  0
M  END
> <Source_Id>
C06693

> <Synonyms>
Monensin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monensin

> <Canonical_Smiles>
CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C

> <MMDid>
4234

> <Molecular_Formula>
C36H62O11

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.429215

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   24.3012  -21.1635    0.0000 C   0  0
   24.3012  -22.5657    0.0000 C   0  0  2  0  0  0
   25.5155  -23.2668    0.0000 C   0  0  2  0  0  0
   26.7300  -22.5657    0.0000 C   0  0  1  0  0  0
   26.7300  -21.1635    0.0000 C   0  0  2  0  0  0
   25.5155  -20.4623    0.0000 C   0  0
   27.9443  -23.2668    0.0000 C   0  0
   29.1587  -22.5657    0.0000 C   0  0
   29.1587  -21.1635    0.0000 C   0  0  1  0  0  0
   27.9443  -20.4623    0.0000 C   0  0  1  0  0  0
   30.3731  -20.4623    0.0000 C   0  0  2  0  0  0
   30.3731  -19.0601    0.0000 C   0  0  1  0  0  0
   29.1587  -18.3589    0.0000 C   0  0
   27.9443  -19.0601    0.0000 C   0  0  1  0  0  0
   31.7067  -20.8956    0.0000 C   0  0
   32.5310  -19.7611    0.0000 C   0  0  1  0  0  0
   31.7067  -18.6267    0.0000 C   0  0
   23.0867  -23.2668    0.0000 O   0  0
   25.5155  -24.6689    0.0000 C   0  0
   29.1587  -20.0416    0.0000 C   0  0
   26.7300  -19.7611    0.0000 C   0  0
   30.3731  -21.8645    0.0000 C   0  0
   33.9066  -19.7611    0.0000 O   0  0
   31.7067  -17.0141    0.0000 C   0  0
   32.9351  -16.3046    0.0000 C   0  0
   34.1510  -17.0062    0.0000 O   0  0
   34.6077  -20.9755    0.0000 C   0  0
   36.0098  -20.9755    0.0000 C   0  0
   33.9162  -22.1730    0.0000 O   0  0
   32.9348  -14.8984    0.0000 O   0  0
   30.4684  -16.2954    0.0000 C   0  0
   29.2586  -16.9939    0.0000 C   0  0
   28.0488  -16.2954    0.0000 C   0  0
   26.8390  -16.9939    0.0000 C   0  0
   25.6292  -16.2954    0.0000 C   0  0
   26.8390  -18.3907    0.0000 C   0  0
   27.9443  -17.6631    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  6
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  6
  3 19  1  6
  9 20  1  6
  5 21  1  1
 11 22  1  1
 16 23  1  1
 17 24  2  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 24 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 14 37  1  6
M  END
> <Source_Id>
C06694
DB02703

> <Synonyms>
Fusidic acid
Fusidic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fusidic acid

> <Canonical_Smiles>
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C(=C(/CCC=C(C)C)\C(=O)O)\[C@H](C[C@]34C)OC(=O)C

> <MMDid>
4235

> <Molecular_Formula>
C31H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.34509

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
    0.4241    0.1448    0.0000 C   0  0
    0.1690   -0.6414    0.0000 N   0  0
   -0.2448    0.6310    0.0000 O   0  0
    1.2172    0.3621    0.0000 O   0  0
   -0.6552   -0.6414    0.0000 C   0  0
   -0.9138    0.1448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C06695

> <Synonyms>
2-Oxazolidinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxazolidinone

> <Canonical_Smiles>
O=C1NCCO1

> <MMDid>
4236

> <Molecular_Formula>
C3H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.032029

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pb  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C06696
PB2

> <Synonyms>
Lead
 Pb
 Pb2+
Pb2+

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Lead

> <Canonical_Smiles>
[Pb+2]

> <MMDid>
4237

> <Molecular_Formula>
Pb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
1

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
207.977734

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   13.9672   -7.9552    0.0000 As  0  0
   13.3159   -7.5789    0.0000 O   0  5
   14.8579   -7.5667    0.0000 O   0  5
   13.9672   -8.7083    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <Source_Id>
C06697
C06697

> <Synonyms>
Arsenite
Arsenite

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Arsenite

> <Canonical_Smiles>
[O-][As]([O-])[O-]

> <MMDid>
4238

> <Molecular_Formula>
AsO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
122.9046944

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 P   0  0
   -0.7138   -0.4138    0.0000 O   0  0
    0.7138   -0.4138    0.0000 O   0  0
    0.0000    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C06701
PHOSPHONATE

> <Synonyms>
Phosphonate
 Phosphorous acid
 Phosphonic acid
phosphonate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phosphonate

> <Canonical_Smiles>
OP(=O)O

> <MMDid>
4239

> <Molecular_Formula>
H3O3P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
81.981982

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ag  0  0
M  END
> <Source_Id>
C06710
HMDB02659

> <Synonyms>
Silver
 Argentum
 Ag
 Ag+
Silver

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Silver

> <Canonical_Smiles>
[Ag]

> <MMDid>
4240

> <Molecular_Formula>
Ag

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
1

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.905093

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   15.7500  -10.8500    0.0000 C   0  0
   15.7500   -9.4500    0.0000 C   0  0
   16.9400   -8.7500    0.0000 C   0  0
   18.2000   -9.4500    0.0000 C   0  0
   18.2000  -10.8500    0.0000 C   0  0
   16.9400  -11.5500    0.0000 C   0  0
   20.5800   -9.4500    0.0000 C   0  0
   20.5800  -10.8500    0.0000 C   0  0
   19.3900  -11.5500    0.0000 C   0  0
   21.8400   -8.7500    0.0000 C   0  0
   23.0300   -9.4500    0.0000 C   0  0
   23.0300  -10.8500    0.0000 C   0  0
   21.8400  -11.5500    0.0000 C   0  0
   19.3900  -12.9500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
M  END
> <Source_Id>
C06711

> <Synonyms>
Fluoren-9-ol
 9-Fluorenol
 9-Hydroxyfluorene
 Diphenylene carbinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluoren-9-ol

> <Canonical_Smiles>
OC1c2ccccc2c3ccccc13

> <MMDid>
4241

> <Molecular_Formula>
C13H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.073165

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   23.7381  -21.2234    0.0000 C   0  0
   23.7381  -19.8849    0.0000 C   0  0
   24.8758  -19.2156    0.0000 C   0  0
   26.0805  -19.8849    0.0000 C   0  0
   26.0805  -21.2234    0.0000 C   0  0
   24.8758  -21.8926    0.0000 C   0  0
   28.3559  -19.8849    0.0000 C   0  0
   28.3559  -21.2234    0.0000 C   0  0
   27.2182  -21.8926    0.0000 C   0  0
   29.5606  -19.2156    0.0000 C   0  0
   30.6983  -19.8849    0.0000 C   0  0
   30.6983  -21.2234    0.0000 C   0  0
   29.5606  -21.8926    0.0000 C   0  0
   27.2182  -23.2311    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  2  0
M  END
> <Source_Id>
C06712

> <Synonyms>
Fluoren-9-one
 9-Fluorenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluoren-9-one

> <Canonical_Smiles>
O=C1c2ccccc2c3ccccc13

> <MMDid>
4242

> <Molecular_Formula>
C13H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.057515

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   -0.3345    1.6138    0.0000 N   0  0
   -0.9414    1.4172    0.0000 C   0  0  2  0  0  0
    0.7621    1.6138    0.0000 C   0  0
   -0.3345    2.2517    0.0000 C   0  0
   -1.4586    1.7931    0.0000 O   0  0
   -1.1414    0.8103    0.0000 C   0  0  1  0  0  0
    0.7655    2.2517    0.0000 C   0  0
    1.3138    1.2931    0.0000 N   0  0
    0.2172    2.5724    0.0000 N   0  0
   -1.9759    1.4172    0.0000 C   0  0  1  0  0  0
   -1.7793    0.8103    0.0000 C   0  0  1  0  0  0
   -0.7655    0.3000    0.0000 O   0  0
    1.3207    2.5690    0.0000 C   0  0
    1.8655    1.6103    0.0000 C   0  0
   -2.5828    1.6172    0.0000 C   0  0
   -2.1069    0.3276    0.0000 O   0  0
    1.8690    2.2483    0.0000 N   0  0
    1.3207    3.2034    0.0000 N   0  0
   -3.5000    1.1379    0.0000 O   0  0
   -2.9483    0.3276    0.0000 P   0  0
   -4.1345    1.1379    0.0000 P   0  0
   -3.6138    0.3276    0.0000 O   0  0
   -2.9483    1.0690    0.0000 O   0  0
   -2.9483   -0.3138    0.0000 O   0  0
   -4.1310   -0.0379    0.0000 O   0  0
   -4.1379    1.7759    0.0000 O   0  0
   -4.7724    1.1414    0.0000 O   0  0
   -4.1414   -1.2931    0.0000 P   0  0
   -3.5034   -1.2931    0.0000 O   0  0
   -4.1448   -1.9310    0.0000 O   0  0
   -4.7793   -1.2931    0.0000 O   0  0
   -2.9552   -0.9724    0.0000 C   0  0
   -2.4035   -1.2931    0.0000 C   0  0
   -1.8552   -0.9724    0.0000 C   0  0
   -2.4035   -1.9310    0.0000 C   0  0
   -2.4069   -0.6586    0.0000 C   0  0
   -1.3035   -1.2931    0.0000 C   0  0
   -1.8552   -0.3379    0.0000 O   0  0
   -0.7552   -0.9724    0.0000 N   0  0
   -1.3035   -1.9310    0.0000 O   0  0
   -0.2034   -1.2931    0.0000 C   0  0
    0.3448   -0.9724    0.0000 C   0  0
    0.8966   -1.2931    0.0000 C   0  0
    1.4448   -0.9724    0.0000 N   0  0
    0.8966   -1.9310    0.0000 O   0  0
    1.9966   -1.2931    0.0000 C   0  0
    2.5448   -0.9724    0.0000 C   0  0
    3.0966   -1.2931    0.0000 S   0  0
    3.6448   -0.9724    0.0000 C   0  0
    4.1966   -1.2931    0.0000 C   0  0
    3.6448   -0.3379    0.0000 O   0  0
    4.7448   -0.9724    0.0000 C   0  0
    5.2966   -1.2931    0.0000 C   0  0
    4.7448   -0.3379    0.0000 O   0  0
    5.8448   -0.9724    0.0000 C   0  0
    6.3965   -1.2931    0.0000 C   0  0
    6.9448   -0.9724    0.0000 C   0  0
    6.9448   -0.3379    0.0000 O   0  0
    7.4965   -1.2931    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C06714

> <Synonyms>
3-Hydroxypimeloyl-CoA
 3-Hydroxypimelyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxypimeloyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(=O)O

> <MMDid>
4243

> <Molecular_Formula>
C28H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.173125

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   -0.3345    1.6138    0.0000 N   0  0
   -0.9414    1.4172    0.0000 C   0  0  2  0  0  0
    0.7621    1.6138    0.0000 C   0  0
   -0.3345    2.2552    0.0000 C   0  0
   -1.4586    1.7966    0.0000 O   0  0
   -1.1414    0.8138    0.0000 C   0  0  1  0  0  0
    0.7655    2.2552    0.0000 C   0  0
    1.3138    1.2931    0.0000 N   0  0
    0.2172    2.5724    0.0000 N   0  0
   -1.9759    1.4172    0.0000 C   0  0  1  0  0  0
   -1.7793    0.8138    0.0000 C   0  0  1  0  0  0
   -0.7655    0.3000    0.0000 O   0  0
    1.3207    2.5690    0.0000 C   0  0
    1.8655    1.6103    0.0000 C   0  0
   -2.5828    1.6172    0.0000 C   0  0
   -2.1069    0.3276    0.0000 O   0  0
    1.8690    2.2483    0.0000 N   0  0
    1.3207    3.2034    0.0000 N   0  0
   -3.5000    1.1414    0.0000 O   0  0
   -2.9483    0.3276    0.0000 P   0  0
   -4.1345    1.1414    0.0000 P   0  0
   -3.6172    0.3276    0.0000 O   0  0
   -2.9483    1.0724    0.0000 O   0  0
   -2.9483   -0.3138    0.0000 O   0  0
   -4.1241   -0.1414    0.0000 O   0  0
   -4.1379    1.7793    0.0000 O   0  0
   -4.7724    1.1448    0.0000 O   0  0
   -4.1414   -1.2897    0.0000 P   0  0
   -3.5034   -1.2897    0.0000 O   0  0
   -4.1448   -1.9276    0.0000 O   0  0
   -4.7793   -1.2897    0.0000 O   0  0
   -2.9552   -0.9724    0.0000 C   0  0
   -2.4035   -1.2897    0.0000 C   0  0
   -1.8552   -0.9724    0.0000 C   0  0
   -2.4035   -1.9276    0.0000 C   0  0
   -2.4069   -0.6552    0.0000 C   0  0
   -1.3035   -1.2897    0.0000 C   0  0
   -1.8552   -0.3379    0.0000 O   0  0
   -0.7552   -0.9724    0.0000 N   0  0
   -1.3035   -1.9276    0.0000 O   0  0
   -0.2034   -1.2897    0.0000 C   0  0
    0.3448   -0.9724    0.0000 C   0  0
    0.8966   -1.2897    0.0000 C   0  0
    1.4448   -0.9724    0.0000 N   0  0
    0.8966   -1.9276    0.0000 O   0  0
    1.9966   -1.2897    0.0000 C   0  0
    2.5448   -0.9724    0.0000 C   0  0
    3.0966   -1.2897    0.0000 S   0  0
    3.6448   -0.9724    0.0000 C   0  0
    4.1966   -1.2897    0.0000 C   0  0
    3.6448   -0.3379    0.0000 O   0  0
    4.7448   -0.9724    0.0000 C   0  0
    5.2966   -1.2897    0.0000 C   0  0
    4.7448   -0.3379    0.0000 O   0  0
    5.8448   -0.9724    0.0000 C   0  0
    6.3965   -1.2897    0.0000 C   0  0
    6.9448   -0.9724    0.0000 C   0  0
    6.9448   -0.3379    0.0000 O   0  0
    7.4965   -1.2897    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C06715

> <Synonyms>
3-Oxopimeloyl-CoA
 3-Ketopimelyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxopimeloyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O

> <MMDid>
4244

> <Molecular_Formula>
C28H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.157475

$$$$

  SciTegic01210910582D

 32 33  0  0  0  0            999 V2000
    3.6583   -6.4625    0.0000 C   0  0  2  0  0  0
    4.3750   -6.8792    0.0000 C   0  0  1  0  0  0
    5.0927   -6.4642    0.0000 C   0  0  1  0  0  0
    5.0936   -5.6367    0.0000 C   0  0  2  0  0  0
    4.3770   -5.2242    0.0000 C   0  0  1  0  0  0
    3.6593   -5.6350    0.0000 C   0  0  1  0  0  0
    0.7917   -7.2958    0.0000 C   0  0  2  0  0  0
    0.7917   -8.1250    0.0000 C   0  0  2  0  0  0
    1.5120   -8.5417    0.0000 C   0  0  1  0  0  0
    2.2282   -8.1250    0.0000 C   0  0  2  0  0  0
    2.2282   -7.2958    0.0000 C   0  0  2  0  0  0
    1.5120   -6.8833    0.0000 O   0  0
    2.9430   -6.8839    0.0000 O   0  0
    2.9430   -8.5411    0.0000 N   0  0
    0.0732   -8.5420    0.0000 O   0  0
    0.0732   -6.8830    0.0000 C   0  0
    1.5131   -9.3708    0.0000 O   0  0
   -0.6500   -7.2875    0.0000 O   0  0
    4.3780   -4.3951    0.0000 O   0  0
    5.8108   -6.8817    0.0000 O   0  0
    4.3740   -7.7083    0.0000 O   0  0
    2.9412   -5.2217    0.0000 O   0  0
    5.8128   -5.2251    0.0000 O   0  0
    2.9375   -9.3667    0.0000 C   0  0
    3.6542   -9.7792    0.0000 C   0  0  1  0  0  0
    4.3733   -9.3675    0.0000 N   0  0
    3.6532  -10.6083    0.0000 C   0  0
    5.0914   -9.7809    0.0000 C   0  0
    5.8106   -9.3692    0.0000 C   0  0
    5.0905  -10.6100    0.0000 O   0  0
    2.2214   -9.7764    0.0000 O   0  0
    2.9340  -11.0241    0.0000 S   0  0
  7 16  1  1
  3  4  1  0
  9 17  1  1
  4  5  1  0
 16 18  1  0
  1 13  1  1
  5  6  1  0
  5 19  1  1
  7  8  1  0
  3 20  1  1
  8  9  1  0
  2 21  1  1
  9 10  1  0
  6 22  1  6
 10 11  1  0
  4 23  1  6
 11 12  1  0
 14 24  1  0
 12  7  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 11 13  1  6
 25 27  1  1
 26 28  1  0
 10 14  1  6
 28 29  1  0
  1  2  1  0
 28 30  2  0
  8 15  1  6
 24 31  2  0
  2  3  1  0
 27 32  1  0
M  END
> <Source_Id>
C06717

> <Synonyms>
Mycothiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycothiol

> <Canonical_Smiles>
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
4245

> <Molecular_Formula>
C17H30N2O12S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.151949

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   30.6118  -18.1304    0.0000 C   0  0  2  0  0  0
   31.8229  -18.8345    0.0000 C   0  0  1  0  0  0
   33.0357  -18.1332    0.0000 C   0  0  1  0  0  0
   33.0372  -16.7349    0.0000 C   0  0  2  0  0  0
   31.8263  -16.0379    0.0000 C   0  0  1  0  0  0
   30.6135  -16.7320    0.0000 C   0  0  1  0  0  0
   25.7678  -19.5385    0.0000 C   0  0  2  0  0  0
   25.7678  -20.9397    0.0000 C   0  0  2  0  0  0
   26.9850  -21.6438    0.0000 C   0  0  1  0  0  0
   28.1952  -20.9397    0.0000 C   0  0  2  0  0  0
   28.1952  -19.5385    0.0000 C   0  0  2  0  0  0
   26.9850  -18.8414    0.0000 O   0  0
   29.4031  -18.8424    0.0000 O   0  0
   29.4031  -21.6428    0.0000 N   0  0
   24.5537  -21.6443    0.0000 O   0  0
   24.5537  -18.8409    0.0000 C   0  0
   26.9868  -23.0448    0.0000 O   0  0
   23.3316  -19.5245    0.0000 O   0  0
   31.8280  -14.6369    0.0000 O   0  0
   34.2491  -18.8387    0.0000 O   0  0
   31.8212  -20.2355    0.0000 O   0  0
   29.4001  -16.0337    0.0000 O   0  0
   34.2525  -16.0394    0.0000 O   0  0
   29.3938  -23.0379    0.0000 C   0  0
   30.6049  -23.7349    0.0000 C   0  0  1  0  0  0
   31.8200  -23.0392    0.0000 N   0  0
   30.6032  -25.1360    0.0000 C   0  0
   33.0335  -23.7378    0.0000 C   0  0
   34.2488  -23.0421    0.0000 C   0  0
   33.0319  -25.1388    0.0000 O   0  0
   28.1837  -23.7302    0.0000 O   0  0
   29.3879  -25.8386    0.0000 S   0  0
   29.3888  -27.2300    0.0000 C   0  0
   28.1852  -27.9259    0.0000 O   0  0
  7 16  1  1
  3  4  1  0
  9 17  1  1
  4  5  1  0
 16 18  1  0
  1 13  1  1
  5  6  1  0
  5 19  1  1
  7  8  1  0
  3 20  1  1
  8  9  1  0
  2 21  1  1
  9 10  1  0
  6 22  1  6
 10 11  1  0
  4 23  1  6
 11 12  1  0
 14 24  1  0
 12  7  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 11 13  1  6
 25 27  1  1
 26 28  1  0
 10 14  1  6
 28 29  1  0
  1  2  1  0
 28 30  2  0
  8 15  1  6
 24 31  2  0
  2  3  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
M  END
> <Source_Id>
C06718

> <Synonyms>
S-Formylmycothiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Formylmycothiol

> <Canonical_Smiles>
CC(=O)N[C@@H](CSC=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
4246

> <Molecular_Formula>
C18H30N2O13S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.146864

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.8310    0.0000 C   0  0
    0.7172    0.4138    0.0000 C   0  0
   -0.7207    0.4138    0.0000 C   0  0
    0.0034    1.6586    0.0000 O   0  0
    0.7172   -0.4172    0.0000 C   0  0
   -0.7207   -0.4172    0.0000 C   0  0
    0.0000   -0.8276    0.0000 C   0  0
    1.4379   -0.8276    0.0000 O   0  0
   -1.4379   -0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6  7  2  0
M  END
> <Source_Id>
C06719
CPD-17

> <Synonyms>
Dihydrophloroglucinol
dihydrophloroglucinol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydrophloroglucinol

> <Canonical_Smiles>
OC1CC(=CC(=O)C1)O

> <MMDid>
4247

> <Molecular_Formula>
C6H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.047345

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.2448    0.1310    0.0000 C   0  0  2  0  0  0
    0.5828    0.1448    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.5724    0.0000 C   0  0
   -0.9828    0.5793    0.0000 C   0  0
   -0.2448    0.9828    0.0000 O   0  0
    1.0035   -0.5517    0.0000 C   0  0
    0.9862    0.8483    0.0000 O   0  0
   -0.2276   -1.2690    0.0000 C   0  0
   -1.6483    0.2034    0.0000 O   0  0
   -1.0000    1.3000    0.0000 O   0  0
    0.5931   -1.2586    0.0000 C   0  0
    1.8276   -0.5414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
  6 12  1  0
  8 11  1  0
M  END
> <Source_Id>
C06720

> <Synonyms>
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate
 1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate

> <Canonical_Smiles>
CC1=CC=C[C@@](O)([C@H]1O)C(=O)O

> <MMDid>
4248

> <Molecular_Formula>
C8H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.05791

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
   -0.2172    0.0172    0.0000 C   0  0
    0.5517   -0.2586    0.0000 C   0  0
   -0.2069    0.8621    0.0000 C   0  0
   -0.9172   -0.3931    0.0000 C   0  0  1  0  0  0
    1.0379    0.4103    0.0000 C   0  0
    0.8690   -1.0414    0.0000 C   0  0
    0.5690    1.1069    0.0000 S   0  0
   -0.9103    1.2966    0.0000 C   0  0
   -1.6138    0.0448    0.0000 C   0  0  1  0  0  0
   -0.9138   -1.2414    0.0000 O   0  0
    1.8448    0.3000    0.0000 C   0  0
    1.6759   -1.1517    0.0000 C   0  0
   -1.6103    0.8897    0.0000 C   0  0
   -2.3241   -0.3690    0.0000 O   0  0
    2.1621   -0.4759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  6 12  2  0
  8 13  2  0
  9 14  1  6
 11 15  2  0
  5  7  1  0
  9 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C06721

> <Synonyms>
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene

> <Canonical_Smiles>
O[C@@H]1C=Cc2sc3ccccc3c2[C@@H]1O

> <MMDid>
4249

> <Molecular_Formula>
C12H10O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.040151

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   -0.2103    0.0448    0.0000 C   0  0
    0.5241   -0.3276    0.0000 C   0  0
   -0.0793    0.8621    0.0000 C   0  0
   -0.9862   -0.2517    0.0000 C   0  0
    1.1138    0.2483    0.0000 C   0  0
    0.7310   -1.1241    0.0000 C   0  0
    0.7379    0.9862    0.0000 S   0  0
   -0.7241    1.3862    0.0000 C   0  0
   -1.6310    0.2690    0.0000 C   0  0
   -1.1172   -1.0690    0.0000 O   0  0
    1.9035    0.0310    0.0000 C   0  0
    1.5276   -1.3483    0.0000 C   0  0
   -1.5000    1.0897    0.0000 C   0  0
   -2.4035   -0.0276    0.0000 O   0  0
    2.1138   -0.7690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  2  0
  9 14  1  0
 11 15  2  0
  5  7  1  0
  9 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C06722
12-DIHYDROXYDIBENZOTHIOPHENE

> <Synonyms>
1,2-Dihydroxydibenzothiophene
1,2-dihydroxydibenzothiophene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxydibenzothiophene

> <Canonical_Smiles>
Oc1ccc2sc3ccccc3c2c1O

> <MMDid>
4250

> <Molecular_Formula>
C12H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.024501

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   -0.2034    1.8724    0.0000 N   0  0
   -0.7759    1.7207    0.0000 C   0  0  2  0  0  0
    0.2621    1.5035    0.0000 C   0  0
    0.0103    2.4241    0.0000 C   0  0
   -1.2552    2.0690    0.0000 O   0  0
   -0.9517    1.1655    0.0000 C   0  0  1  0  0  0
    0.7621    1.8241    0.0000 C   0  0
    0.2931    0.9103    0.0000 N   0  0
    0.6034    2.3966    0.0000 N   0  0
   -1.7379    1.7276    0.0000 C   0  0  1  0  0  0
   -1.5517    1.1655    0.0000 C   0  0  1  0  0  0
   -0.6000    0.6931    0.0000 O   0  0
    1.2931    1.5621    0.0000 C   0  0
    0.8276    0.6414    0.0000 C   0  0
   -2.2897    1.9000    0.0000 C   0  0
   -1.8483    0.7448    0.0000 O   0  0
    1.3241    0.9690    0.0000 N   0  0
    1.8035    1.8586    0.0000 N   0  0
   -3.0862    1.5207    0.0000 O   0  0
   -2.4724    0.7483    0.0000 P   0  0
   -4.0724    1.1000    0.0000 P   0  0
   -3.0517    0.7345    0.0000 O   0  0
   -2.4793    0.1586    0.0000 O   0  0
   -2.5207    1.3897    0.0000 O   0  0
   -4.0759   -0.0931    0.0000 O   0  0
   -4.0828    1.6759    0.0000 O   0  0
   -4.6655    1.1069    0.0000 O   0  0
   -4.0759   -1.3069    0.0000 P   0  0
   -3.4345   -1.3069    0.0000 O   0  0
   -4.0793   -1.9483    0.0000 O   0  0
   -4.6586   -1.3069    0.0000 O   0  0
   -2.8828   -0.9862    0.0000 C   0  0
   -2.3310   -1.3035    0.0000 C   0  0
   -1.7759   -0.9828    0.0000 C   0  0
   -2.3310   -1.9448    0.0000 C   0  0
   -2.3345   -0.6655    0.0000 C   0  0
   -1.2621   -1.2793    0.0000 C   0  0
   -1.7793   -0.3414    0.0000 O   0  0
   -0.7103   -0.9552    0.0000 N   0  0
   -1.2655   -1.9172    0.0000 O   0  0
   -0.1586   -1.2759    0.0000 C   0  0
    0.3931   -0.9517    0.0000 C   0  0
    0.9448   -1.2724    0.0000 C   0  0
    1.5000   -0.9483    0.0000 N   0  0
    0.9414   -1.9138    0.0000 O   0  0
    2.0552   -1.2690    0.0000 C   0  0
    2.6069   -0.9448    0.0000 C   0  0
    3.1586   -1.2655    0.0000 S   0  0
    3.7103   -0.9414    0.0000 C   0  0
    4.2621   -1.2621    0.0000 C   0  0
    3.7069   -0.3034    0.0000 O   0  0
    4.8172   -0.9379    0.0000 C   0  0
    5.3759   -1.2621    0.0000 C   0  0
    5.9345   -0.9379    0.0000 C   0  0
    6.4931   -1.2621    0.0000 C   0  0
    7.0517   -0.9379    0.0000 C   0  0
    7.6103   -1.2621    0.0000 O   0  0
    7.0517   -0.2931    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C06723

> <Synonyms>
6-Carboxyhex-2-enoyl-CoA
 2,3-Didehydro-pimeloyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Carboxyhex-2-enoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCC(=O)O

> <MMDid>
4251

> <Molecular_Formula>
C28H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.16256

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.1034   -0.2345    0.0000 C   0  0
   -0.1034    0.5931    0.0000 C   0  0
   -0.8172   -0.6517    0.0000 C   0  0
    0.6138   -0.6448    0.0000 C   0  0
    0.6138    1.0069    0.0000 N   0  0
   -0.8241    1.0035    0.0000 C   0  0
   -1.5379   -0.2448    0.0000 C   0  0
   -0.8103   -1.4828    0.0000 O   0  0
    1.3310   -0.2345    0.0000 C   0  0
    1.3310    0.5931    0.0000 C   0  0
   -1.5379    0.5862    0.0000 C   0  0
   -2.2552   -0.6586    0.0000 O   0  0
    2.0517   -0.6448    0.0000 C   0  0
    2.0483    1.0103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  2  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C06725
CPD-982

> <Synonyms>
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline
5,6-dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline

> <Canonical_Smiles>
CC1=Cc2c(O)c(O)ccc2NC1=O

> <MMDid>
4252

> <Molecular_Formula>
C10H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.058244

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.1069   -0.2345    0.0000 C   0  0
   -0.1034    0.5931    0.0000 C   0  0
   -0.8172   -0.6483    0.0000 C   0  0
    0.6103   -0.6517    0.0000 C   0  0
    0.6172    1.0069    0.0000 N   0  0
   -0.8172    1.0103    0.0000 C   0  0
   -1.5379   -0.2345    0.0000 C   0  0
   -0.8172   -1.4759    0.0000 O   0  0
    1.3310   -0.2414    0.0000 C   0  0
    1.3345    0.5862    0.0000 C   0  0
   -1.5379    0.5931    0.0000 C   0  0
   -2.2586   -0.6483    0.0000 O   0  0
    2.0483   -0.6586    0.0000 C   0  0
    2.0552    1.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  2  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C06726
CPD-981

> <Synonyms>
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline
5,6-dihydrodiol-3-methyl-2-oxo-1,2-dihydroquinoline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline

> <Canonical_Smiles>
CC1=CC2=C(NC1=O)C=CC(O)C2O

> <MMDid>
4253

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    4.7112  -11.8781    0.0000 C   0  0
    5.4250  -12.2954    0.0000 C   0  0  2  0  0  0
    3.9940  -12.2885    0.0000 C   0  0
    4.7147  -11.0505    0.0000 C   0  0
    5.4250  -13.1230    0.0000 C   0  0  2  0  0  0
    6.1457  -11.8850    0.0000 O   0  0
    3.9871  -13.1195    0.0000 C   0  0
    4.0043  -10.6230    0.0000 C   0  0
    4.7043  -13.5333    0.0000 C   0  0
    6.1388  -13.5402    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7  9  2  0
M  END
> <Source_Id>
C06727

> <Synonyms>
cis-1,2-Dihydro-3-ethylcatechol
 cis-2,3-Dihydroxy-2,3-dihydroethylbenzene
 cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydro-3-ethylcatechol

> <Canonical_Smiles>
CCC1=CC=C[C@H](O)[C@@H]1O

> <MMDid>
4254

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.2172    0.4517    0.0000 C   0  0
    0.5000    0.0448    0.0000 C   0  0
   -0.9310    0.0310    0.0000 C   0  0
   -0.2276    1.2793    0.0000 C   0  0
    0.5103   -0.7828    0.0000 C   0  0
    1.2138    0.4655    0.0000 O   0  0
   -0.9276   -0.7966    0.0000 C   0  0
   -0.9448    1.6965    0.0000 C   0  0
   -0.2034   -1.2034    0.0000 C   0  0
    1.2310   -1.1897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C06728
3-ETHYLCATECHOL

> <Synonyms>
3-Ethylcatechol
 2,3-Dihydroxyethylbenzene
 3-Ethyl-benzene-1,2-diol
3-ethylcatechol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Ethylcatechol

> <Canonical_Smiles>
CCc1cccc(O)c1O

> <MMDid>
4255

> <Molecular_Formula>
C8H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.06808

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.3552    0.0069    0.0000 C   0  0
    0.3621    0.4103    0.0000 C   0  0
   -0.3655   -0.8241    0.0000 C   0  0
   -1.0690    0.4241    0.0000 C   0  0
   -0.3586    0.8310    0.0000 O   0  0
    1.0759   -0.0103    0.0000 C   0  0
    0.3690    1.2345    0.0000 O   0  0
    0.3448   -1.2483    0.0000 C   0  0
   -1.7931    0.0207    0.0000 O   0  0
   -1.0621    1.2552    0.0000 O   0  0
    1.0690   -0.8379    0.0000 C   0  0
    1.7828   -1.2655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
 11 12  1  0
  8 11  1  0
M  END
> <Source_Id>
C06729
CIS-12-DIHYDROXY-ETCETERA-CARBOXYLATE

> <Synonyms>
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate
 4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid
cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate

> <Canonical_Smiles>
CC1=CC(O)C(O)(C=C1)C(=O)O

> <MMDid>
4256

> <Molecular_Formula>
C8H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.05791

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5517    0.3276    0.0000 C   0  0
    0.5621   -0.4966    0.0000 C   0  0
   -0.1690    0.7310    0.0000 C   0  0
    1.2586    0.7517    0.0000 O   0  0
   -0.1483   -0.9172    0.0000 C   0  0
    1.2828   -0.9000    0.0000 O   0  0
   -0.8759    0.3069    0.0000 C   0  0
   -0.8655   -0.5172    0.0000 C   0  0
   -1.5966    0.7103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  7  8  1  0
M  END
> <Source_Id>
C06730
HMDB00873
4-METHYLCATECHOL
DB04120

> <Synonyms>
4-Methylcatechol
 3,4-Dihydroxytoluene
 1,2-Dihydroxy-4-methylbenzene
 4-Methyl-1,2-benzenediol
4-Methylcatechol
4-methylcatechol
4-Methyl-1,2-Benzenediol

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4-Methylcatechol

> <Canonical_Smiles>
Cc1ccc(O)c(O)c1

> <MMDid>
4257

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.0483    0.0897    0.0000 C   0  0
   -0.7655   -0.3241    0.0000 C   0  0
    0.6655   -0.3241    0.0000 C   0  0
   -0.0483    0.9138    0.0000 C   0  0
    0.5310    0.6759    0.0000 O   0  0
   -0.7655   -1.1483    0.0000 C   0  0
   -1.4793    0.0897    0.0000 C   0  0
    0.6655   -1.1483    0.0000 C   0  0
    1.3793    0.0897    0.0000 O   0  0
   -0.7621    1.3276    0.0000 O   0  0
    0.6690    1.3241    0.0000 O   0  0
   -0.0483   -1.5621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  8 12  2  0
M  END
> <Source_Id>
C06731
12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN

> <Synonyms>
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate
1,2-dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate

> <Canonical_Smiles>
CC1=CC=CC(O)C1(O)C(=O)O

> <MMDid>
4258

> <Molecular_Formula>
C8H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.05791

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    1.1897    0.2172    0.0000 C   0  0
   -0.1862    0.2000    0.0000 C   0  0
    1.2000   -0.5724    0.0000 C   0  0
    1.8655    0.6172    0.0000 C   0  0
   -0.8690    0.6000    0.0000 C   0  0
   -0.1759   -0.5931    0.0000 C   0  0
    0.5138   -0.9793    0.0000 N   0  0
    1.8862   -0.9586    0.0000 C   0  0
    2.5517    0.2345    0.0000 C   0  0
   -1.5586    0.2000    0.0000 C   0  0
    2.5621   -0.5552    0.0000 C   0  0
   -2.2448    0.6000    0.0000 C   0  0
   -1.5586   -0.5931    0.0000 N   0  0
   -2.9310    0.2000    0.0000 O   0  0
   -2.2448    1.3897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  8 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
  6  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C06732

> <Synonyms>
alpha,beta-Didehydrotryptophan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,beta-Didehydrotryptophan

> <Canonical_Smiles>
N\C(=C/c1c[nH]c2ccccc12)\C(=O)O

> <MMDid>
4259

> <Molecular_Formula>
C11H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.074228

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
   -0.6621  -10.7039    0.0000 C   0  0
   -0.6621  -11.5371    0.0000 C   0  0
   -1.3799  -10.2970    0.0000 C   0  0
    0.0482  -10.2970    0.0000 C   0  0
   -1.3799  -11.9516    0.0000 C   0  0
    0.0482  -11.9516    0.0000 C   0  0
   -2.0947  -10.7039    0.0000 C   0  0
   -0.9799   -9.5716    0.0000 C   0  0
   -1.5996   -9.4887    0.0000 C   0  0
    0.7625  -10.7039    0.0000 C   0  0
   -2.0947  -11.5336    0.0000 C   0  0
    1.4762  -10.2970    0.0000 C   0  0
    2.1898  -10.7039    0.0000 C   0  0
    1.4762   -9.4714    0.0000 C   0  0
    2.9083  -10.2970    0.0000 C   0  0
    3.6220  -10.7039    0.0000 C   0  0
    4.3398  -10.2970    0.0000 C   0  0
    5.0534  -10.7039    0.0000 C   0  0
    4.3398   -9.4714    0.0000 C   0  0
    5.7637  -10.2970    0.0000 C   0  0
    6.4815  -10.7039    0.0000 C   0  0
    7.1951  -10.2970    0.0000 C   0  0
    7.9171  -10.7039    0.0000 C   0  0
    8.6307  -10.2970    0.0000 C   0  0
    7.9171  -11.5336    0.0000 C   0  0
    9.3410  -10.7039    0.0000 C   0  0
   10.0587  -10.2970    0.0000 C   0  0
   10.7766  -10.7039    0.0000 C   0  0
   11.4867  -10.2970    0.0000 C   0  0
   10.7766  -11.5336    0.0000 C   0  0
   12.2004  -10.7039    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
  7 11  1  0
M  END
> <Source_Id>
C06733

> <Synonyms>
8'-apo-beta-Carotenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8'-apo-beta-Carotenol

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)\CO

> <MMDid>
4260

> <Molecular_Formula>
C30H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.323565

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.8546   -4.2497    0.0000 C   0  0
    0.8546   -5.0829    0.0000 C   0  0
    0.1368   -3.8428    0.0000 C   0  0
    1.5649   -3.8428    0.0000 C   0  0
    0.1368   -5.4974    0.0000 C   0  0
    1.5649   -5.4974    0.0000 C   0  0
   -0.5780   -4.2497    0.0000 C   0  0
    0.5368   -3.1174    0.0000 C   0  0
   -0.0829   -3.0345    0.0000 C   0  0
    2.2792   -4.2497    0.0000 C   0  0
   -0.5780   -5.0794    0.0000 C   0  0
    2.9929   -3.8428    0.0000 C   0  0
    3.7065   -4.2497    0.0000 C   0  0
    2.9929   -3.0172    0.0000 C   0  0
    4.4250   -3.8428    0.0000 C   0  0
    5.1387   -4.2497    0.0000 C   0  0
    5.8565   -3.8428    0.0000 C   0  0
    6.5701   -4.2497    0.0000 C   0  0
    5.8565   -3.0172    0.0000 C   0  0
    7.2804   -3.8428    0.0000 C   0  0
    7.9982   -4.2497    0.0000 C   0  0
    8.7118   -3.8428    0.0000 C   0  0
    9.4240   -4.2592    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  7 11  1  0
 22 23  2  0
M  END
> <Source_Id>
C06734

> <Synonyms>
14'-apo-beta-Carotenal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14'-apo-beta-Carotenal

> <Canonical_Smiles>
C\C(=C/C=C/C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
4261

> <Molecular_Formula>
C22H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.229665

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   -0.7897    1.5414    0.0000 N   0  0
   -1.2379    1.4241    0.0000 C   0  0  1  0  0  0
   -0.4241    1.2552    0.0000 C   0  0
   -0.6207    1.9793    0.0000 C   0  0
   -1.3759    0.9897    0.0000 C   0  0  1  0  0  0
   -1.6138    1.7000    0.0000 O   0  0
   -0.0310    1.5069    0.0000 C   0  0
   -0.3966    0.7897    0.0000 N   0  0
   -0.1552    1.9552    0.0000 N   0  0
   -1.8483    0.9897    0.0000 C   0  0  1  0  0  0
   -1.1000    0.6172    0.0000 O   0  0
   -1.9931    1.4310    0.0000 C   0  0  1  0  0  0
    0.3862    1.3000    0.0000 C   0  0
    0.0207    0.5759    0.0000 C   0  0
   -2.0793    0.6586    0.0000 O   0  0
   -2.4276    1.5655    0.0000 C   0  0
    0.4103    0.8345    0.0000 N   0  0
    0.7897    1.5310    0.0000 N   0  0
   -2.5690    0.6621    0.0000 P   0  0
   -3.0517    1.2690    0.0000 O   0  0
   -3.0241    0.6517    0.0000 O   0  0
   -2.5724    0.1966    0.0000 O   0  0
   -2.6069    1.1655    0.0000 O   0  0
   -3.8276    0.9345    0.0000 P   0  0
   -3.8276    0.0000    0.0000 O   0  0
   -3.8345    1.3897    0.0000 O   0  0
   -4.2897    0.9414    0.0000 O   0  0
   -3.8276   -0.9552    0.0000 P   0  0
   -3.3241   -0.9552    0.0000 O   0  0
   -3.8310   -1.4552    0.0000 O   0  0
   -4.2862   -0.9552    0.0000 O   0  0
   -2.8931   -0.7000    0.0000 C   0  0
   -2.4586   -0.9517    0.0000 C   0  0
   -2.0241   -0.6966    0.0000 C   0  0
   -2.4586   -1.4552    0.0000 C   0  0
   -2.4621   -0.4483    0.0000 C   0  0
   -1.6172   -0.9310    0.0000 C   0  0
   -2.0276   -0.1966    0.0000 O   0  0
   -1.1862   -0.6759    0.0000 N   0  0
   -1.6207   -1.4345    0.0000 O   0  0
   -0.7517   -0.9276    0.0000 C   0  0
   -0.3207   -0.6759    0.0000 C   0  0
    0.1138   -0.9241    0.0000 C   0  0
    0.5483   -0.6724    0.0000 N   0  0
    0.1103   -1.4276    0.0000 O   0  0
    0.9862   -0.9241    0.0000 C   0  0
    1.4172   -0.6690    0.0000 C   0  0
    1.8517   -0.9207    0.0000 S   0  0
    2.2862   -0.6655    0.0000 C   0  0
    2.7241   -0.9138    0.0000 C   0  0
    2.2828   -0.1655    0.0000 O   0  0
    3.1586   -0.6586    0.0000 C   0  0
    3.6000   -0.9069    0.0000 C   0  0
    4.0345   -0.6517    0.0000 C   0  0
    4.4759   -0.9000    0.0000 C   0  0
    4.9138   -0.6448    0.0000 C   0  0
    5.3517   -0.8931    0.0000 C   0  0
    5.7897   -0.6345    0.0000 C   0  0
    6.2310   -0.8828    0.0000 C   0  0
    6.6655   -0.6276    0.0000 C   0  0
    7.1069   -0.8759    0.0000 C   0  0
    7.5448   -0.6172    0.0000 C   0  0
    7.9862   -0.8690    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C06736

> <Synonyms>
(E)-11-Tetradecenoyl-CoA
 (11E)-Tetradecenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-11-Tetradecenoyl-CoA

> <Canonical_Smiles>
CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
4262

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910582D

 63 65  0  0  1  0            999 V2000
   -0.7862    1.5310    0.0000 N   0  0
   -1.2345    1.4103    0.0000 C   0  0  1  0  0  0
   -0.4241    1.2448    0.0000 C   0  0
   -0.6207    1.9621    0.0000 C   0  0
   -1.3724    0.9793    0.0000 C   0  0  1  0  0  0
   -1.6069    1.6862    0.0000 O   0  0
   -0.0310    1.4966    0.0000 C   0  0
   -0.3966    0.7828    0.0000 N   0  0
   -0.1552    1.9414    0.0000 N   0  0
   -1.8414    0.9793    0.0000 C   0  0  1  0  0  0
   -1.0966    0.6103    0.0000 O   0  0
   -1.9828    1.4172    0.0000 C   0  0  1  0  0  0
    0.3793    1.2897    0.0000 C   0  0
    0.0172    0.5690    0.0000 C   0  0
   -2.0724    0.6517    0.0000 O   0  0
   -2.4172    1.5552    0.0000 C   0  0
    0.4069    0.8276    0.0000 N   0  0
    0.7793    1.5207    0.0000 N   0  0
   -2.5586    0.6552    0.0000 P   0  0
   -3.0379    1.2586    0.0000 O   0  0
   -3.0103    0.6448    0.0000 O   0  0
   -2.5621    0.1931    0.0000 O   0  0
   -2.5966    1.1552    0.0000 O   0  0
   -3.8103    0.9276    0.0000 P   0  0
   -3.8103   -0.0034    0.0000 O   0  0
   -3.8172    1.3793    0.0000 O   0  0
   -4.2724    0.9345    0.0000 O   0  0
   -3.8103   -0.9517    0.0000 P   0  0
   -3.3103   -0.9517    0.0000 O   0  0
   -3.8138   -1.4517    0.0000 O   0  0
   -4.2655   -0.9517    0.0000 O   0  0
   -2.8793   -0.7000    0.0000 C   0  0
   -2.4483   -0.9483    0.0000 C   0  0
   -2.0172   -0.6966    0.0000 C   0  0
   -2.4483   -1.4483    0.0000 C   0  0
   -2.4517   -0.4483    0.0000 C   0  0
   -1.6138   -0.9276    0.0000 C   0  0
   -2.0172   -0.1966    0.0000 O   0  0
   -1.1828   -0.6759    0.0000 N   0  0
   -1.6172   -1.4276    0.0000 O   0  0
   -0.7517   -0.9276    0.0000 C   0  0
   -0.3207   -0.6759    0.0000 C   0  0
    0.1103   -0.9241    0.0000 C   0  0
    0.5448   -0.6724    0.0000 N   0  0
    0.1069   -1.4241    0.0000 O   0  0
    0.9759   -0.9207    0.0000 C   0  0
    1.4069   -0.6690    0.0000 C   0  0
    1.8379   -0.9207    0.0000 S   0  0
    2.2690   -0.6655    0.0000 C   0  0
    2.7069   -0.9138    0.0000 C   0  0
    2.2655   -0.1655    0.0000 O   0  0
    3.1379   -0.6586    0.0000 C   0  0
    3.5759   -0.9069    0.0000 C   0  0
    4.0103   -0.6517    0.0000 C   0  0
    4.4483   -0.9000    0.0000 C   0  0
    4.8828   -0.6448    0.0000 C   0  0
    5.3207   -0.8897    0.0000 C   0  0
    5.7552   -0.6345    0.0000 C   0  0
    6.1931   -0.8828    0.0000 C   0  0
    6.6276   -0.6276    0.0000 C   0  0
    7.1310   -0.6276    0.0000 C   0  0
    7.5690   -0.8793    0.0000 C   0  0
    8.0035   -0.6276    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C06737

> <Synonyms>
(Z)-11-Tetradecenoyl-CoA
 (11Z)-Tetradecenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-11-Tetradecenoyl-CoA

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
4263

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000   -0.5517    0.0000 C   0  0
   -0.7138   -0.9621    0.0000 C   0  0
    0.0000    0.2759    0.0000 C   0  0
    0.7138   -0.9621    0.0000 C   0  0
   -1.4276   -0.5517    0.0000 C   0  0
   -0.7138    0.6862    0.0000 C   0  0
    1.4276   -0.5483    0.0000 C   0  0
   -1.4276    0.2759    0.0000 C   0  0
    1.4276    0.2759    0.0000 C   0  0
   -2.1414    0.6862    0.0000 O   0  0
    0.7138    0.6862    0.0000 O   0  0
    2.1414    0.6897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
  6  8  1  0
M  END
> <Source_Id>
C06738

> <Synonyms>
cis-p-Coumarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-p-Coumarate

> <Canonical_Smiles>
OC(=O)\C=C/c1ccc(O)cc1

> <MMDid>
4264

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.2207    0.3897    0.0000 C   0  0
   -0.4931   -0.0241    0.0000 C   0  0
    0.9414   -0.0207    0.0000 C   0  0
    0.2172    1.2172    0.0000 C   0  0
   -1.2103    0.3828    0.0000 C   0  0
   -0.4897   -0.8552    0.0000 C   0  0
    1.6586    0.3931    0.0000 C   0  0
    0.9414   -0.8517    0.0000 S   0  0
    0.9345    1.6379    0.0000 C   0  0
   -1.9276   -0.0310    0.0000 C   0  0
   -1.2103    1.2138    0.0000 O   0  0
   -1.2034   -1.2724    0.0000 C   0  0
    1.6552    1.2207    0.0000 C   0  0
    1.6621   -1.2655    0.0000 O   0  0
    0.2241   -1.2690    0.0000 O   0  0
   -1.9241   -0.8586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
  8 15  2  0
 10 16  2  0
  9 13  1  0
 12 16  1  0
M  END
> <Source_Id>
C06742
CPD-945

> <Synonyms>
2-(2-Hydroxyphenyl)benzenesulfinate
 2'-Hydroxybiphenyl-2-sulfinate
2'-hydroxybiphenyl-2-sulfinate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-(2-Hydroxyphenyl)benzenesulfinate

> <Canonical_Smiles>
Oc1ccccc1c2ccccc2S(=O)O

> <MMDid>
4265

> <Molecular_Formula>
C12H10O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.035066

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.7759    0.1690    0.0000 C   0  0
   -0.0621    0.5828    0.0000 C   0  0
   -1.4931    0.5793    0.0000 C   0  0
   -0.7724   -0.6552    0.0000 C   0  0
    0.6552    0.1724    0.0000 C   0  0
   -2.2034    0.1621    0.0000 C   0  0
   -1.4828   -1.0690    0.0000 C   0  0
    1.3690    0.5897    0.0000 N   0  0
   -2.2000   -0.6621    0.0000 C   0  0
    2.0828    0.1793    0.0000 C   0  0
    2.7966    0.5931    0.0000 C   0  0
    2.0862   -0.6448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  7  9  2  0
M  END
> <Source_Id>
C06746
N-ACETYLPHENYLETHYLAMINE

> <Synonyms>
N-Acetylphenylethylamine
 N-(2-Phenylethyl)-acetamide
N-acetylphenylethylamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Acetylphenylethylamine

> <Canonical_Smiles>
CC(=O)NCCc1ccccc1

> <MMDid>
4266

> <Molecular_Formula>
C10H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.099714

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.2483   -0.2414    0.0000 C   0  0
   -0.4655   -0.6552    0.0000 C   0  0
    0.2483    0.5828    0.0000 C   0  0
    0.9655   -0.6552    0.0000 C   0  0
   -1.1793   -0.2414    0.0000 S   0  0
    0.9655    0.9966    0.0000 C   0  0
    1.6759   -0.2414    0.0000 C   0  0
   -1.7690   -0.8241    0.0000 O   0  0
   -0.5966    0.3448    0.0000 O   0  0
   -1.7690    0.3448    0.0000 F   0  0
    1.6759    0.5828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
M  END
> <Source_Id>
C06747
CPD-5541

> <Synonyms>
Phenylmethanesulfonyl fluoride
 Benzenemethanesulfonyl fluoride
 PMSF
phenylmethanesulfonyl fluoride

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylmethanesulfonyl fluoride

> <Canonical_Smiles>
FS(=O)(=O)Cc1ccccc1

> <MMDid>
4267

> <Molecular_Formula>
C7H7FO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.0150792

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
   -0.7138    0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C06748
ISOPROPYLAMINE

> <Synonyms>
Isopropylamine
 2-Aminopropane
 Monoisopropylamine
 2-Propanamine
isopropylamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Isopropylamine

> <Canonical_Smiles>
CC(C)N

> <MMDid>
4268

> <Molecular_Formula>
C3H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.073499

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
    0.0103    2.0069    0.0000 N   0  0
   -0.7172    1.7690    0.0000 C   0  0  1  0  0  0
    1.3276    2.0069    0.0000 C   0  0
    0.0103    2.7724    0.0000 C   0  0
   -0.9552    1.0483    0.0000 C   0  0  1  0  0  0
   -1.3345    2.2241    0.0000 O   0  0
    1.3310    2.7724    0.0000 C   0  0
    1.9897    1.6241    0.0000 N   0  0
    0.6724    3.1552    0.0000 N   0  0
   -1.7207    1.0483    0.0000 C   0  0  1  0  0  0
   -0.5034    0.4310    0.0000 O   0  0
   -1.9517    1.7690    0.0000 C   0  0  1  0  0  0
    1.9931    3.1517    0.0000 C   0  0
    2.6483    2.0000    0.0000 C   0  0
   -2.1103    0.4655    0.0000 O   0  0
   -2.6828    2.0103    0.0000 C   0  0
    2.6517    2.7690    0.0000 N   0  0
    1.9966    3.9103    0.0000 N   0  0
   -3.1207    0.4655    0.0000 P   0  0
   -3.7793    1.4379    0.0000 O   0  0
   -3.9207    0.4655    0.0000 O   0  0
   -3.1207    1.3552    0.0000 O   0  0
   -3.1207   -0.3034    0.0000 O   0  0
   -4.5448    1.4379    0.0000 P   0  0
   -4.5310   -0.0966    0.0000 O   0  0
   -4.5483    2.2034    0.0000 O   0  0
   -5.3069    1.4448    0.0000 O   0  0
   -4.5517   -1.4759    0.0000 P   0  0
   -3.7828   -1.4759    0.0000 O   0  0
   -4.5552   -2.2414    0.0000 O   0  0
   -5.3172   -1.4759    0.0000 O   0  0
   -3.1276   -1.0931    0.0000 C   0  0
   -2.4655   -1.4759    0.0000 C   0  0
   -1.8103   -1.0931    0.0000 C   0  0
   -2.4655   -2.2414    0.0000 C   0  0
   -2.4724   -0.7172    0.0000 C   0  0
   -1.1483   -1.4759    0.0000 C   0  0
   -1.8103   -0.3310    0.0000 O   0  0
   -0.4897   -1.0931    0.0000 N   0  0
   -1.1483   -2.2414    0.0000 O   0  0
    0.1690   -1.4759    0.0000 C   0  0
    0.8276   -1.0931    0.0000 C   0  0
    1.4862   -1.4759    0.0000 C   0  0
    2.1448   -1.0931    0.0000 N   0  0
    1.4862   -2.2414    0.0000 O   0  0
    2.8034   -1.4759    0.0000 C   0  0
    3.4621   -1.0931    0.0000 C   0  0
    4.1138   -1.4724    0.0000 S   0  0
    4.8379   -1.0759    0.0000 C   0  0
    5.5414   -1.4897    0.0000 C   0  0
    4.8483   -0.2586    0.0000 O   0  0
    5.5345   -2.3103    0.0000 C   0  0
    6.2552   -1.0897    0.0000 C   0  0
    6.2379   -2.7241    0.0000 C   0  0
    4.8207   -2.7103    0.0000 O   0  0
    6.9586   -1.5069    0.0000 C   0  0
    6.9517   -2.3241    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  1  0
M  END
> <Source_Id>
C06749

> <Synonyms>
6-Hydroxycyclohex-1-enecarbonyl-CoA
 6-Hydroxycyclohex-1-ene-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxycyclohex-1-enecarbonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O

> <MMDid>
4269

> <Molecular_Formula>
C28H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.167645

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   24.4677  -16.4960    0.0000 C   0  0
   25.6848  -17.1981    0.0000 S   0  0
   23.2567  -17.1981    0.0000 C   0  0  1  0  0  0
   26.8960  -16.4960    0.0000 C   0  0
   22.0455  -16.4960    0.0000 C   0  0
   23.2567  -18.5965    0.0000 N   0  0
   28.1071  -17.1981    0.0000 C   0  0
   20.8344  -17.1981    0.0000 O   0  0
   22.0455  -15.0975    0.0000 O   0  0
   29.3183  -16.4960    0.0000 C   0  0
   30.5295  -17.1981    0.0000 C   0  0
   29.3183  -15.0975    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C06751

> <Synonyms>
Prenyl-L-cysteine
 S-Prenyl-L-cysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prenyl-L-cysteine

> <Canonical_Smiles>
CC(=CCSC[C@H](N)C(=O)O)C

> <MMDid>
4270

> <Molecular_Formula>
C8H15NO2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.08235

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3552   -0.2069    0.0000 C   0  0
    0.3552    0.2069    0.0000 C   0  0
   -1.0724    0.2069    0.0000 Cl  0  0
    1.0724   -0.2069    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C06752
12-DICHLOROETHANE
DB03733

> <Synonyms>
1,2-Dichloroethane
 Ethylene dichloride
 Glycol dichloride
 Dutch liquid
1,2-dichloroethane
Ethylene Dichloride

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
1,2-Dichloroethane

> <Canonical_Smiles>
ClCCCl

> <MMDid>
4271

> <Molecular_Formula>
C2H4Cl2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
97.96900542

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.3621    0.2069    0.0000 C   0  0
   -0.3621   -0.2069    0.0000 C   0  0
    1.0759   -0.2034    0.0000 O   0  0
   -1.0759    0.2034    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C06753
2-CHLOROETHANOL

> <Synonyms>
2-Chloroethanol
 Ethylene chlorohydrin
 Glycol chlorohydrin
2-chloroethanol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Chloroethanol

> <Canonical_Smiles>
OCCCl

> <MMDid>
4272

> <Molecular_Formula>
C2H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
80.00289271

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.5379   -0.1034    0.0000 C   0  0
   -0.1793   -0.5172    0.0000 C   0  0
    0.5379    0.7276    0.0000 O   0  0
   -0.8966   -0.1069    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
M  END
> <Source_Id>
C06754
CHLOROACETALDEHYDE
C06754

> <Synonyms>
Chloroacetaldehyde
 2-Chloroethanal
chloroacetaldehyde
Chloroacetaldehyde

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chloroacetaldehyde

> <Canonical_Smiles>
ClCC=O

> <MMDid>
4273

> <Molecular_Formula>
C2H3ClO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.98724271

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.2862    0.0000    0.0000 C   0  0
   -0.4276   -0.4172    0.0000 C   0  0
    1.0000   -0.4103    0.0000 O   0  0
    0.2862    0.8310    0.0000 O   0  0
   -1.1448   -0.0034    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C06755
CHLOROACETIC-ACID
D07677

> <Synonyms>
Chloroacetic acid
 Chloroethanoic acid
chloroacetate
Chloroacetic acid
 Acetocaustin (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Chloroacetic acid

> <Canonical_Smiles>
OC(=O)CCl

> <MMDid>
4274

> <Molecular_Formula>
C2H3ClO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.98215771

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.6931   -0.4448    0.0000 C   0  0
   -0.0379   -0.8276    0.0000 C   0  0
    0.7345    0.3793    0.0000 C   0  0
    1.3862   -0.8897    0.0000 C   0  0
   -0.7345   -0.3793    0.0000 C   0  0
    0.0379    0.8241    0.0000 C   0  0
   -0.6931    0.4448    0.0000 C   0  0
   -1.3862    0.8931    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  6  7  2  0
M  END
> <Source_Id>
C06756
CPD-1422
DB03463

> <Synonyms>
p-Xylene
 1,4-Dimethylbenzene
 p-Methyltoluene
p-xylene
Para-Xylene

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
p-Xylene

> <Canonical_Smiles>
Cc1ccc(C)cc1

> <MMDid>
4275

> <Molecular_Formula>
C8H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.07825

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.5552    0.2310    0.0000 C   0  0
   -0.5552   -0.5966    0.0000 C   0  0
    0.1586    0.6414    0.0000 C   0  0
   -1.2690    0.6448    0.0000 C   0  0
    0.1586   -1.0103    0.0000 C   0  0
    0.8724    0.2241    0.0000 C   0  0
   -1.2655    1.4724    0.0000 O   0  0
    0.8724   -0.5966    0.0000 C   0  0
    1.5862   -1.0069    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C06757
4-METHYLBENZYL-ALCOHOL

> <Synonyms>
4-Methylbenzyl alcohol
 alpha-Hydroxy-p-xylene
 4-Tolylcarbinol
4-methylbenzyl alcohol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Methylbenzyl alcohol

> <Canonical_Smiles>
Cc1ccc(CO)cc1

> <MMDid>
4276

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.5552    0.2310    0.0000 C   0  0
   -0.5552   -0.6000    0.0000 C   0  0
    0.1552    0.6414    0.0000 C   0  0
   -1.2759    0.6448    0.0000 C   0  0
    0.1586   -1.0138    0.0000 C   0  0
    0.8759    0.2310    0.0000 C   0  0
   -1.2759    1.4690    0.0000 O   0  0
    0.8759   -0.5966    0.0000 C   0  0
    1.5966   -1.0103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  6  8  2  0
M  END
> <Source_Id>
C06758
CPD-8773
4-METHYLBENZALDEHYDE

> <Synonyms>
p-Tolualdehyde
 p-Methylbenzaldehyde
 4-Toluylaldehyde
 p-Formyltoluene
4-methylbenzaldehyde
4-methylbenzaldehyde

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
p-Tolualdehyde

> <Canonical_Smiles>
Cc1ccc(C=O)cc1

> <MMDid>
4277

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.1241   -0.4517    0.0000 C   0  0
   -0.1345    0.3759    0.0000 C   0  0
    0.5966   -0.8586    0.0000 C   0  0
   -0.8552    0.7793    0.0000 C   0  0
    1.3069   -0.4379    0.0000 C   0  0
    0.6034   -1.6897    0.0000 O   0  0
   -1.5690    0.3621    0.0000 C   0  0
   -0.8621    1.6069    0.0000 C   0  0
    2.0276   -0.8448    0.0000 O   0  0
    1.3000    0.3897    0.0000 O   0  0
   -2.2897    0.7690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
M  END
> <Source_Id>
C06760

> <Synonyms>
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde
 (2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde

> <Canonical_Smiles>
C\C(=C\C=C(\O)/C(=O)O)\C=O

> <MMDid>
4278

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.4793   -0.1828    0.0000 C   0  0
   -1.1931    0.2241    0.0000 C   0  0
    0.2379    0.2276    0.0000 C   0  0
   -0.4759   -1.0138    0.0000 O   0  0
   -1.9103   -0.1897    0.0000 O   0  0
   -1.1966    1.0552    0.0000 O   0  0
    0.9552   -0.1793    0.0000 C   0  0
    1.6724    0.2345    0.0000 C   0  0
    2.3897   -0.1759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source_Id>
C06761
LMFA01060174

> <Synonyms>
(4E)-2-Oxohexenoic acid
 2-Oxohex-trans-4-enoate
LMFA01060174

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(4E)-2-Oxohexenoic acid

> <Canonical_Smiles>
C\C=C\CC(=O)C(=O)O

> <MMDid>
4279

> <Molecular_Formula>
C6H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.047345

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.1414    0.3310    0.0000 C   0  0
   -0.5724   -0.0828    0.0000 C   0  0
    0.8586   -0.0828    0.0000 C   0  0
   -1.2862    0.3310    0.0000 C   0  0
   -0.5724   -0.9069    0.0000 O   0  0
    1.5724    0.3310    0.0000 C   0  0
    0.8586   -0.9069    0.0000 O   0  0
   -2.0000   -0.0828    0.0000 O   0  0
   -1.2862    1.1552    0.0000 O   0  0
    2.2862   -0.0828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6 10  1  0
M  END
> <Source_Id>
C06762
LMFA01050343

> <Synonyms>
4-Hydroxy-2-oxohexanoic acid
 4-Hydroxy-2-oxohexanoate
LMFA01050343

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxy-2-oxohexanoic acid

> <Canonical_Smiles>
CCC(O)CC(=O)C(=O)O

> <MMDid>
4280

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   -0.5207    0.5069    0.0000 C   0  0  2  0  0  0
   -0.5207   -0.3138    0.0000 C   0  0  2  0  0  0
    0.1966    0.9207    0.0000 N   0  0
   -1.2310    0.9207    0.0000 C   0  0
    0.1966   -0.7207    0.0000 C   0  0  1  0  0  0
   -1.2310   -0.7172    0.0000 O   0  0
    0.9034    0.5069    0.0000 C   0  0  3  0  0  0
   -1.9724    0.3828    0.0000 O   0  0
    0.9034   -0.3138    0.0000 C   0  0  2  0  0  0
    0.1897   -1.5414    0.0000 O   0  0
    1.4793    1.0897    0.0000 O   0  0
    1.6103   -0.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C06763

> <Synonyms>
Nojirimycin
 5-Amino-5-deoxy-D-glucopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nojirimycin

> <Canonical_Smiles>
OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
4281

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

 56 60  0  0  0  0            999 V2000
    3.3517   -1.4276    0.0000 C   0  0  1  0  0  0
    2.7690   -0.8448    0.0000 O   0  0
    4.1724   -1.4276    0.0000 C   0  0  2  0  0  0
    3.1379   -2.2241    0.0000 C   0  0
    2.1069   -1.4310    0.0000 C   0  0  1  0  0  0
    4.5759   -0.7138    0.0000 C   0  0
    4.7517   -2.0103    0.0000 C   0  0
    2.3172   -2.2241    0.0000 C   0  0
    1.3966   -1.0241    0.0000 C   0  0
    4.1655   -0.0034    0.0000 O   0  0
    5.3965   -0.7138    0.0000 O   0  0
    0.6897   -1.4345    0.0000 C   0  0  1  0  0  0
    4.5690    0.7103    0.0000 C   0  0  1  0  0  0
   -0.0207   -1.0276    0.0000 O   0  0
    0.6862   -2.2552    0.0000 C   0  0
    4.1552    1.4241    0.0000 C   0  0
    5.3897    0.7103    0.0000 C   0  0
   -0.7276   -1.4379    0.0000 C   0  0
    1.3931   -2.6690    0.0000 C   0  0
    3.3345    1.4276    0.0000 C   0  0  2  0  0  0
    5.9724    1.2931    0.0000 C   0  0
   -1.4345   -1.0310    0.0000 C   0  0  2  0  0  0
   -0.7310   -2.2621    0.0000 O   0  0
    2.6655    0.8552    0.0000 O   0  0
    3.1172    2.2241    0.0000 C   0  0
   -2.1448   -1.4448    0.0000 C   0  0  1  0  0  0
   -1.4414   -0.2103    0.0000 C   0  0
    2.0793    1.4345    0.0000 C   0  0  1  0  0  0
    2.2966    2.2276    0.0000 C   0  0
   -2.7310   -0.8621    0.0000 O   0  0
   -2.3586   -2.2379    0.0000 C   0  0
    1.3690    1.0310    0.0000 C   0  0  1  0  0  0
   -3.3897   -1.4517    0.0000 C   0  0  2  0  0  0
   -3.1793   -2.2379    0.0000 C   0  0
    0.6552    1.4379    0.0000 C   0  0
    1.3655    0.2103    0.0000 C   0  0
   -4.2069   -1.4483    0.0000 C   0  0
   -0.0586    1.0345    0.0000 O   0  0
    0.6517    2.2621    0.0000 O   0  0
   -4.6103   -0.7379    0.0000 C   0  0  2  0  0  0
   -0.7690    1.4448    0.0000 C   0  0  2  0  0  0
   -4.2000   -0.0310    0.0000 O   0  0
   -5.4310   -0.7379    0.0000 C   0  0
   -1.5000    1.0552    0.0000 C   0  0
   -0.7897    2.2828    0.0000 C   0  0
   -4.6034    0.6759    0.0000 C   0  0
   -6.0207   -1.3172    0.0000 C   0  0
   -2.2103    1.4655    0.0000 C   0  0  1  0  0  0
   -0.0034    2.8828    0.0000 C   0  0
   -4.1897    1.3862    0.0000 C   0  0  1  0  0  0
   -5.4241    0.6759    0.0000 O   0  0
   -2.7897    0.8069    0.0000 O   0  0
   -2.3862    2.2172    0.0000 C   0  0
   -3.3690    1.3862    0.0000 C   0  0  2  0  0  0
   -4.6034    2.0966    0.0000 C   0  0
   -3.2069    2.2241    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  0
 15 19  1  0
 20 16  1  6
 17 21  1  0
 18 22  1  0
 18 23  2  0
 20 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  6
 28 24  1  6
 25 29  1  0
 26 30  1  6
 26 31  1  0
 28 32  1  0
 33 30  1  6
 31 34  1  0
 32 35  1  0
 32 36  1  6
 33 37  1  0
 35 38  1  0
 35 39  2  0
 37 40  1  0
 38 41  1  0
 40 42  1  0
 40 43  1  1
 41 44  1  0
 41 45  1  6
 42 46  1  0
 43 47  1  0
 48 44  1  1
 45 49  1  0
 46 50  1  0
 46 51  2  0
 48 52  1  0
 48 53  1  0
 50 54  1  0
 50 55  1  6
 53 56  1  0
  5  8  1  0
 28 29  1  0
 33 34  1  0
 54 52  1  1
 54 56  1  0
M  END
> <Source_Id>
C06764

> <Synonyms>
Tetranactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetranactin

> <Canonical_Smiles>
CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]3CC[C@@H](O3)[C@@H](C)C(=O)O[C@H](CC)C[C@H]4CC[C@H](O4)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]5CC[C@@H](O5)[C@@H](C)C(=O)O1

> <MMDid>
4282

> <Molecular_Formula>
C44H72O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.50238

$$$$

  SciTegic01210910582D

109114  0  0  1  0            999 V2000
   -0.1897    0.9897    0.0000 C   0  0  1  0  0  0
   -0.1897    1.3448    0.0000 C   0  0  2  0  0  0
   -0.4966    0.8103    0.0000 C   0  0  2  0  0  0
    0.4379    0.3517    0.0000 O   0  0
   -0.5000    1.5241    0.0000 O   0  0
    0.1172    1.5276    0.0000 O   0  0
   -0.8069    0.9862    0.0000 C   0  0  2  0  0  0
   -0.5000    0.4517    0.0000 O   0  0
   -0.1897   -0.6345    0.0000 C   0  0  1  0  0  0
   -0.8103    1.3414    0.0000 C   0  0  1  0  0  0
    0.4724    1.5276    0.0000 P   0  0
   -1.1517    1.0793    0.0000 C   0  0
   -1.1103    0.7690    0.0000 O   0  0
   -0.8103    0.2793    0.0000 C   0  0
   -0.1897   -0.9931    0.0000 C   0  0  1  0  0  0
   -0.5000   -0.4586    0.0000 O   0  0
   -1.1207    1.5241    0.0000 C   0  0
    0.8310    1.5276    0.0000 O   0  0
    0.4724    1.1690    0.0000 O   0  0
    0.4724    1.8828    0.0000 O   0  0
   -1.1207    0.4552    0.0000 N   0  0
   -0.8103   -0.0793    0.0000 O   0  0
   -0.4966   -1.1724    0.0000 C   0  0  2  0  0  0
    0.1207   -1.1690    0.0000 N   0  0
   -0.8103   -0.6379    0.0000 C   0  0  1  0  0  0
   -1.4310    1.3448    0.0000 O   0  0
   -1.1207    1.8793    0.0000 O   0  0
    1.1379    1.7035    0.0000 C   0  0
   -0.8103   -0.9966    0.0000 C   0  0  1  0  0  0
   -0.4966   -1.5310    0.0000 O   0  0
    0.4276   -0.9931    0.0000 C   0  0
   -1.2724   -0.4966    0.0000 C   0  0
    1.4448    1.5276    0.0000 C   0  0  1  0  0  0
   -1.1172   -1.1724    0.0000 O   0  0
    0.7345   -1.1690    0.0000 C   0  0
    0.4276   -0.6345    0.0000 O   0  0
   -1.7690    0.2241    0.0000 O   0  0
    1.7552    1.7035    0.0000 O   0  0
    1.4448    1.1690    0.0000 C   0  0
   -1.4207   -1.3552    0.0000 C   0  0  1  0  0  0
   -2.0793    0.0448    0.0000 C   0  0  2  0  0  0
    2.0621    1.5276    0.0000 C   0  0
    1.1897    0.9172    0.0000 O   0  0
    1.6965    0.9172    0.0000 O   0  0
   -1.4207   -1.7138    0.0000 C   0  0  1  0  0  0
   -1.7310   -1.1793    0.0000 O   0  0
   -2.3897    0.2241    0.0000 O   0  0
   -2.0793   -0.3103    0.0000 C   0  0  1  0  0  0
    2.3690    1.7035    0.0000 C   0  0
   -1.7276   -1.8931    0.0000 C   0  0  2  0  0  0
   -1.1103   -1.8931    0.0000 N   0  0
   -2.0414   -1.3586    0.0000 C   0  0  1  0  0  0
   -2.7000    0.0448    0.0000 C   0  0  1  0  0  0
   -2.3862   -0.4897    0.0000 C   0  0  2  0  0  0
   -1.7690   -0.4897    0.0000 O   0  0
    2.6759    1.5276    0.0000 C   0  0
   -2.0379   -1.7172    0.0000 C   0  0  1  0  0  0
   -1.7276   -2.2483    0.0000 O   0  0
   -0.8034   -1.7103    0.0000 C   0  0
   -2.3517   -1.1793    0.0000 C   0  0
   -2.6966   -0.3103    0.0000 C   0  0  2  0  0  0
   -3.0069    0.2241    0.0000 C   0  0
   -2.3897   -0.8448    0.0000 O   0  0
    2.9862    1.7035    0.0000 C   0  0
    2.6759    1.1690    0.0000 C   0  0
   -2.3448   -1.8966    0.0000 O   0  0
   -0.4966   -1.8897    0.0000 C   0  0
   -0.8069   -1.3552    0.0000 O   0  0
   -3.0069   -0.4862    0.0000 O   0  0
   -3.3172    0.0483    0.0000 O   0  0
    3.2931    1.5276    0.0000 C   0  0
   -2.6517   -2.0759    0.0000 C   0  0  2  0  0  0
    3.6034    1.7035    0.0000 C   0  0
   -2.9621   -1.9000    0.0000 O   0  0
   -2.6517   -2.4345    0.0000 C   0  0  1  0  0  0
    3.9103    1.5276    0.0000 C   0  0
   -3.2690   -2.0759    0.0000 C   0  0  2  0  0  0
   -2.9621   -2.6138    0.0000 C   0  0  2  0  0  0
   -2.3448   -2.6138    0.0000 O   0  0
    4.2172    1.7035    0.0000 C   0  0
   -3.5241   -1.8241    0.0000 C   0  0
   -3.2690   -2.4345    0.0000 C   0  0  1  0  0  0
   -2.9655   -2.9690    0.0000 O   0  0
    4.5276    1.5276    0.0000 C   0  0
    3.9621    1.9586    0.0000 C   0  0
    4.4931    1.9655    0.0000 C   0  0
   -3.8793   -1.8207    0.0000 N   0  0
   -3.3483   -1.5138    0.0000 O   0  0
   -3.5793   -2.6103    0.0000 O   0  0
    4.8345    1.7035    0.0000 C   0  0
   -4.0586   -1.5103    0.0000 C   0  0
    5.1414    1.5276    0.0000 C   0  0
   -4.4138   -1.5310    0.0000 C   0  0
   -3.9690   -1.1655    0.0000 C   0  0
    5.4483    1.7035    0.0000 C   0  0
    5.1414    1.1690    0.0000 C   0  0
   -4.5448   -1.2000    0.0000 C   0  0
   -4.6690   -1.7828    0.0000 O   0  0
   -4.2690   -0.9724    0.0000 C   0  0
   -3.6621   -0.9862    0.0000 O   0  0
    5.7586    1.5276    0.0000 C   0  0
    6.0655    1.7035    0.0000 C   0  0
    6.3724    1.5276    0.0000 C   0  0
    6.0655    2.0621    0.0000 C   0  0
    6.6828    1.7035    0.0000 C   0  0
    6.9897    1.5310    0.0000 C   0  0
    7.3000    1.7069    0.0000 C   0  0
    7.6069    1.5310    0.0000 C   0  0
    7.2965    2.0655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  9  4  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  1
 11 18  1  0
 11 19  1  0
 11 20  2  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  1  6
 16 25  1  0
 17 26  1  0
 17 27  2  0
 18 28  1  0
 23 29  1  0
 23 30  1  1
 24 31  1  0
 25 32  1  1
 28 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  1
 33 39  1  0
 40 34  1  1
 41 37  1  1
 38 42  1  0
 39 43  1  0
 39 44  2  0
 40 45  1  0
 40 46  1  0
 41 47  1  0
 41 48  1  0
 42 49  1  0
 45 50  1  0
 45 51  1  6
 46 52  1  0
 47 53  1  0
 48 54  1  0
 48 55  1  6
 49 56  2  0
 50 57  1  0
 50 58  1  1
 51 59  1  0
 52 60  1  1
 53 61  1  0
 53 62  1  1
 54 63  1  1
 56 64  1  0
 56 65  1  0
 57 66  1  6
 59 67  1  0
 59 68  2  0
 61 69  1  6
 62 70  1  0
 64 71  1  0
 72 66  1  1
 71 73  1  0
 72 74  1  0
 72 75  1  0
 73 76  2  0
 74 77  1  0
 75 78  1  0
 75 79  1  6
 76 80  1  0
 77 81  1  1
 77 82  1  0
 78 83  1  1
 80 84  1  0
 80 85  1  0
 80 86  1  0
 81 87  1  0
 81 88  2  0
 82 89  1  1
 84 90  1  0
 87 91  1  0
 90 92  1  0
 91 93  1  0
 91 94  2  0
 92 95  1  0
 92 96  2  0
 93 97  1  0
 93 98  2  0
 94 99  1  0
 94100  1  0
 95101  1  0
101102  2  0
102103  1  0
102104  1  0
103105  1  0
105106  1  0
106107  2  0
107108  1  0
107109  1  0
  7 10  1  0
 25 29  1  0
 52 57  1  0
 54 61  1  0
 78 82  1  0
 97 99  1  0
M  END
> <Source_Id>
C06765

> <Synonyms>
Flavomycin
 Bambermycin
 Moenomycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavomycin

> <Canonical_Smiles>
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](OP(=O)(O)OC[C@@H](OC\C=C(/C)\CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)\CCC=C(C)C)C(=O)O)O[C@H](C(=O)O)[C@@](C)(O)[C@@H]3OC(=O)N)O[C@@H]2CO[C@@H]4O
[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6=C(O)CCC6=O

> <MMDid>
4283

> <Molecular_Formula>
C69H107N4O35P

> <H_Count>
107

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
4

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1582.645358

$$$$

  SciTegic01210910582D

 44 51  0  0  0  0            999 V2000
    0.1069    0.4793    0.0000 Fe  0  0
    0.8517   -0.1724    0.0000 N   0  0
   -0.6345   -0.1517    0.0000 N   0  0
    0.8241    1.3379    0.0000 N   0  0
   -0.5862    1.3345    0.0000 N   0  0
    0.1034    1.3035    0.0000 Cl  0  0
    0.8448   -1.0241    0.0000 C   0  0
    1.7276   -0.1552    0.0000 C   0  0
   -0.6345   -1.0172    0.0000 C   0  0
   -1.3966   -0.1517    0.0000 C   0  0
    1.6931    1.3483    0.0000 C   0  0
    0.8276    2.1552    0.0000 C   0  0
   -0.5862    2.1552    0.0000 C   0  0
   -1.3621    1.3379    0.0000 C   0  0
    0.1034   -1.4517    0.0000 C   0  0
    1.5241   -1.3172    0.0000 C   0  0
    2.1448    0.6103    0.0000 C   0  0
    2.0138   -0.8000    0.0000 C   0  0
   -1.2966   -1.3207    0.0000 C   0  0
   -1.7828    0.6483    0.0000 C   0  0
   -1.8207   -0.6414    0.0000 C   0  0
    1.9793    1.7621    0.0000 C   0  0
    0.1138    2.5586    0.0000 C   0  0
    1.5621    2.4483    0.0000 C   0  0
   -1.1724    2.4483    0.0000 C   0  0
   -1.6862    1.9586    0.0000 C   0  0
    1.6897   -2.1138    0.0000 C   0  0
    2.7621   -0.6828    0.0000 C   0  0
   -1.4931   -2.1069    0.0000 C   0  0
   -2.9517   -0.6517    0.0000 C   0  0
    2.7931    1.7379    0.0000 C   0  0
    1.8138    3.2172    0.0000 C   0  0
   -1.2862    3.2517    0.0000 C   0  0
   -2.7552    2.1759    0.0000 C   0  0
    1.0724   -2.6621    0.0000 C   0  0
   -2.2724   -2.3345    0.0000 C   0  0
    3.2207    2.4310    0.0000 C   0  0
   -2.0414    3.5483    0.0000 C   0  0
    1.2414   -3.4690    0.0000 C   0  0
   -2.4690   -3.1207    0.0000 C   0  0
    2.0241   -3.7310    0.0000 O   0  0
    0.6241   -4.0207    0.0000 O   0  0
   -3.5379   -3.4724    0.0000 O   0  0
   -1.8828   -3.6828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  2  0
  7 16  1  0
  8 17  2  0
  8 18  1  0
  9 19  1  0
 10 20  2  0
 10 21  1  0
 11 22  1  0
 12 23  2  0
 12 24  1  0
 13 25  2  0
 14 26  2  0
 16 27  1  0
 18 28  1  0
 19 29  1  0
 21 30  1  0
 22 31  1  0
 24 32  1  0
 25 33  1  0
 26 34  1  0
 27 35  1  0
 29 36  1  0
 31 37  2  0
 33 38  2  0
 35 39  1  0
 36 40  1  0
 39 41  1  0
 39 42  2  0
 40 43  1  0
 40 44  2  0
  9 15  1  0
 11 17  1  0
 13 23  1  0
 14 20  1  0
 16 18  2  0
 19 21  2  0
 22 24  2  0
 25 26  1  0
M  END
> <Source_Id>
C06767

> <Synonyms>
Hemine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hemine

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=N4C(=Cc5c(C)c(C=C)c6C=C7C(=C(C=C)C8=N7[Fe]4(Cl)(N2C1=C8)n56)C)C(=C3CCC(=O)O)C

> <MMDid>
4284

> <Molecular_Formula>
C34H32ClFeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.15082351

$$$$

  SciTegic01210910582D

 51 55  0  0  1  0            999 V2000
    8.7392  -18.9161    0.0000 C   0  0
    8.7475  -19.7379    0.0000 C   0  0
    8.0633  -18.4349    0.0000 N   0  0
    9.3994  -18.4229    0.0000 O   0  0
    9.4679  -20.1424    0.0000 C   0  0
    8.0413  -20.1563    0.0000 C   0  0
    8.3137  -17.6492    0.0000 C   0  0  1  0  0  0
    9.1368  -17.6356    0.0000 C   0  0  1  0  0  0
    9.4787  -20.9675    0.0000 C   0  0
   10.1807  -19.7201    0.0000 O   0  0
    8.0454  -20.9854    0.0000 C   0  0
    7.8211  -16.9841    0.0000 C   0  0
    8.7686  -21.3878    0.0000 C   0  0
   10.1990  -21.3720    0.0000 O   0  0
    8.1505  -16.2273    0.0000 N   0  0
    7.0489  -17.0096    0.0000 O   0  0
    7.4341  -15.8279    0.0000 C   0  0
    8.8607  -15.8089    0.0000 C   0  0
    6.7277  -16.2478    0.0000 C   0  0
    9.5802  -16.2097    0.0000 C   0  0
    6.0082  -15.8470    0.0000 C   0  0
   10.2907  -15.7898    0.0000 C   0  0
    5.2976  -16.2668    0.0000 N   0  0
   11.0026  -16.1906    0.0000 N   0  0
    4.5781  -15.8660    0.0000 C   0  0
   11.7132  -15.7708    0.0000 C   0  0
    4.5691  -15.0420    0.0000 C   0  0  2  0  0  0
    3.8752  -16.2859    0.0000 O   0  0
   11.7041  -14.9467    0.0000 C   0  0
   12.4361  -16.1749    0.0000 O   0  0
    3.8984  -14.5634    0.0000 N   0  0
    5.2367  -14.5452    0.0000 C   0  0  1  0  0  0
   12.4181  -14.5268    0.0000 C   0  0
   10.9846  -14.5425    0.0000 C   0  0
    4.1432  -13.7717    0.0000 C   0  0
    4.9706  -13.7627    0.0000 O   0  0
    6.0249  -14.7900    0.0000 C   0  0
   12.4056  -13.6951    0.0000 C   0  0
   13.1377  -14.9310    0.0000 O   0  0
   10.9756  -13.7184    0.0000 C   0  0
    3.6500  -13.1117    0.0000 C   0  0
   11.6861  -13.2951    0.0000 C   0  0
   13.1196  -13.2794    0.0000 O   0  0
    3.9765  -12.3543    0.0000 C   0  0
    2.8303  -13.2083    0.0000 C   0  0
    3.4833  -11.6901    0.0000 C   0  0
    4.7996  -12.2569    0.0000 O   0  0
    2.3371  -12.5483    0.0000 C   0  0
    2.6636  -11.7875    0.0000 C   0  0
    3.8056  -10.9328    0.0000 O   0  0
    9.6136  -16.9624    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  0
 12 15  1  0
 12 16  2  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 25  1  6
 25 28  2  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 27 32  1  0
 29 33  2  0
 29 34  1  0
 31 35  2  0
 32 36  1  0
 32 37  1  1
 33 38  1  0
 33 39  1  0
 34 40  2  0
 35 41  1  0
 38 42  2  0
 38 43  1  0
 41 44  2  0
 41 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  2  0
 46 49  2  0
 46 50  1  0
 35 36  1  0
 40 42  1  0
 48 49  1  0
  7  8  1  0
  8 51  1  1
 11 13  2  0
M  END
> <Source_Id>
C06769

> <Synonyms>
Vibriobactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vibriobactin

> <Canonical_Smiles>
C[C@@H]1OC(=N[C@H]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O

> <MMDid>
4285

> <Molecular_Formula>
C35H39N5O11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.26461

$$$$

  SciTegic01210910582D

 90 96  0  0  0  0            999 V2000
   23.1218  -11.0949    0.0000 C   0  0
   23.1341   -9.8211    0.0000 C   0  0
   22.0149  -11.7319    0.0000 N   0  0
   24.2101  -11.7382    0.0000 C   0  0
   22.0273   -9.1717    0.0000 O   0  0
   24.2412   -9.1965    0.0000 C   0  0
   20.9079  -11.0888    0.0000 C   0  0
   25.3233  -11.1073    0.0000 C   0  0
   24.2040  -13.0181    0.0000 C   0  0
   20.9203   -9.8024    0.0000 C   0  0
   25.3419   -9.8396    0.0000 C   0  0
   24.2473   -7.9287    0.0000 C   0  0
   19.8195  -11.7258    0.0000 C   0  0
   26.4240  -11.7627    0.0000 N   0  0
   25.3048  -13.6674    0.0000 N   0  0
   23.0909  -13.6427    0.0000 O   0  0
   19.8195   -9.1656    0.0000 C   0  0
   26.4425   -9.2088    0.0000 O   0  0
   18.7126  -11.0888    0.0000 C   0  0
   19.8195  -13.0057    0.0000 C   0  0
   25.2924  -14.9414    0.0000 C   0  0
   18.7126   -9.8024    0.0000 C   0  0
   19.8195   -7.8916    0.0000 C   0  0
   18.7126  -13.6427    0.0000 N   0  0
   20.9203  -13.6366    0.0000 O   0  0
   24.1793  -15.5722    0.0000 C   0  0
   26.3932  -15.5906    0.0000 C   0  0
   18.7126  -14.9228    0.0000 C   0  0
   24.2040  -20.6554    0.0000 N   0  0
   23.0846  -14.9228    0.0000 O   0  0
   27.5063  -14.9599    0.0000 O   0  0
   26.3869  -16.8646    0.0000 C   0  0
   19.8195  -15.5535    0.0000 C   0  0
   17.6058  -15.5598    0.0000 C   0  0
   25.8799  -21.3541    0.0000 C   0  0
   28.6008  -15.6093    0.0000 C   0  0
   19.8134  -20.5935    0.0000 N   0  0
   20.9265  -14.9167    0.0000 O   0  0
   16.5111  -14.9291    0.0000 O   0  0
   17.6058  -16.8399    0.0000 C   0  0
   27.8216  -20.6367    0.0000 C   0  0
   25.8799  -22.5909    0.0000 C   0  0
   29.7139  -14.9847    0.0000 C   0  0
   28.5884  -16.8894    0.0000 O   0  0
   18.5086  -21.2985    0.0000 C   0  0
   15.3980  -15.5659    0.0000 C   0  0
   29.7324  -21.4839    0.0000 N   0  0
   27.8216  -19.3567    0.0000 O   0  0
   24.7668  -23.2279    0.0000 C   0  0
   26.9805  -23.2279    0.0000 C   0  0
   30.8147  -15.6278    0.0000 N   0  0
   29.7263  -13.7046    0.0000 C   0  0
   16.2515  -20.6554    0.0000 C   0  0
   18.5086  -22.5786    0.0000 C   0  0
   14.2912  -14.9352    0.0000 C   0  0
   15.3980  -16.8460    0.0000 O   0  0
   30.7713  -20.7418    0.0000 C   0  0
   30.1158  -22.7021    0.0000 C   0  0
   30.8023  -16.9017    0.0000 C   0  0
   31.9278  -14.9970    0.0000 C   0  0
   30.8455  -13.0799    0.0000 C   0  0
   28.6316  -13.0552    0.0000 C   0  0
   14.2293  -21.4283    0.0000 N   0  0
   16.2515  -19.3629    0.0000 O   0  0
   17.4017  -23.2156    0.0000 C   0  0
   19.6154  -23.2156    0.0000 C   0  0
   13.1904  -15.5722    0.0000 N   0  0
   14.2849  -13.6551    0.0000 C   0  0
   31.7978  -21.5026    0.0000 C   0  0
   30.7836  -19.4556    0.0000 C   0  0
   31.3898  -22.7145    0.0000 C   0  0
   31.9031  -17.5509    0.0000 C   0  0
   29.6953  -17.5325    0.0000 O   0  0
   13.1965  -20.6862    0.0000 C   0  0
   13.8398  -22.6465    0.0000 C   0  0
   13.1965  -16.8522    0.0000 C   0  0
   12.0834  -14.9414    0.0000 C   0  0
   15.3980  -13.0181    0.0000 C   0  0
   13.1841  -13.0181    0.0000 C   0  0
   31.8968  -18.8373    0.0000 N   0  0
   29.6892  -18.8126    0.0000 O   0  0
   12.1576  -21.4283    0.0000 C   0  0
   13.1965  -19.4061    0.0000 C   0  0
   12.5597  -22.6465    0.0000 C   0  0
   12.0834  -17.4892    0.0000 C   0  0
   14.2912  -17.4830    0.0000 O   0  0
   33.0038  -19.4865    0.0000 C   0  0
   12.0896  -18.7692    0.0000 N   0  0
   14.2912  -18.7631    0.0000 O   0  0
   10.9889  -19.4124    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
  9 16  2  0
 10 17  2  0
 11 18  2  0
 13 19  1  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 29 35  1  0
 31 36  1  0
 33 37  1  0
 33 38  2  0
 34 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  1  0
 36 43  1  0
 36 44  2  0
 37 45  1  0
 39 46  1  0
 41 47  1  0
 41 48  2  0
 42 49  1  0
 42 50  1  0
 43 51  1  0
 43 52  1  0
 45 53  1  0
 45 54  1  0
 46 55  1  0
 46 56  2  0
 47 57  1  0
 47 58  1  0
 51 59  1  0
 51 60  1  0
 52 61  1  0
 52 62  1  0
 53 63  1  0
 53 64  2  0
 54 65  1  0
 54 66  1  0
 55 67  1  0
 55 68  1  0
 57 69  1  0
 57 70  1  0
 58 71  1  0
 59 72  1  0
 59 73  2  0
 63 74  1  0
 63 75  1  0
 67 76  1  0
 67 77  1  0
 68 78  1  0
 68 79  1  0
 70 80  1  0
 70 81  2  0
 74 82  1  0
 74 83  1  0
 75 84  1  0
 76 85  1  0
 76 86  2  0
 80 87  1  0
 83 88  1  0
 83 89  2  0
 88 90  1  0
  7 10  1  0
  8 11  1  0
 19 22  2  0
 69 71  1  0
 72 80  1  0
 82 84  1  0
 85 88  1  0
M  END
> <Source_Id>
C06770
ACTINOMYCIN
ACTINOMYCIN-D
LMPK14000005
DB00970

> <Synonyms>
Actinomycin D
 Dactinomycin
actinomycin
actinomycin D
LMPK14000005
Dactinomycin

> <Source>
KEGG_Compound
BioCyc
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Actinomycin D

> <Canonical_Smiles>
CC(C)C1NC(=O)C(NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4N=C23)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O

> <MMDid>
4286

> <Molecular_Formula>
C62H86N12O16

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
12

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1254.628478

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.7525  -18.5217    0.0000 N   0  0
   20.5370  -19.2230    0.0000 C   0  0
   22.9683  -19.2113    0.0000 C   0  0
   22.1149  -17.1658    0.0000 C   0  0
   19.3272  -18.5276    0.0000 C   0  0
   24.1838  -18.5159    0.0000 C   0  0
   21.1273  -16.1782    0.0000 C   0  0
   18.1117  -19.2289    0.0000 O   0  0
   25.3995  -19.2055    0.0000 O   0  0
   21.4837  -14.8223    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C06771
D00215

> <Synonyms>
Triethanolamine
 Trolamine
Trolamine (NF)
 Mobisy (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Triethanolamine

> <Canonical_Smiles>
OCCN(CCO)CCO

> <MMDid>
4287

> <Molecular_Formula>
C6H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.105194

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   21.7700  -16.6825    0.0000 N   0  0
   20.5542  -17.3782    0.0000 C   0  0
   22.9858  -17.3782    0.0000 C   0  0
   19.3382  -16.6825    0.0000 C   0  0
   24.2018  -16.6825    0.0000 C   0  0
   18.1224  -17.3782    0.0000 O   0  0
   25.4118  -17.3782    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C06772
HMDB04437
D02337

> <Synonyms>
Diethanolamine
Diethanolamine
Diethanolamine (NF)
 Diolamine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Diethanolamine

> <Canonical_Smiles>
OCCNCCO

> <MMDid>
4288

> <Molecular_Formula>
C4H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.078979

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
    0.6793   -0.0552    0.0000 C   0  0
    1.3966    0.3448    0.0000 C   0  0
    0.6621   -0.8828    0.0000 C   0  0
   -0.0345    0.3621    0.0000 C   0  0
    2.1034   -0.0793    0.0000 C   0  0
    1.4138    1.1690    0.0000 C   0  0
   -0.0483   -1.2931    0.0000 C   0  0
    1.3724   -1.3103    0.0000 C   0  0  1  0  0  0
   -0.7552   -0.0448    0.0000 C   0  0
   -0.0414    1.1931    0.0000 O   0  0
    2.0966   -0.9034    0.0000 C   0  0  1  0  0  0
    2.8276    0.3172    0.0000 C   0  0
    2.1345    1.5690    0.0000 C   0  0
    0.6931    1.5862    0.0000 O   0  0
   -0.7621   -0.8690    0.0000 C   0  0
   -0.0552   -2.1207    0.0000 O   0  0
    1.3690   -2.1379    0.0000 O   0  0
   -1.4724    0.3724    0.0000 C   0  0
    2.8103   -1.3172    0.0000 O   0  0
    2.8414    1.1448    0.0000 C   0  0
    2.1310    2.4000    0.0000 C   0  0
   -1.4793   -1.2862    0.0000 C   0  0
   -2.1931   -0.0379    0.0000 C   0  0
   -1.4793    1.2034    0.0000 O   0  0
    3.5552    1.5655    0.0000 C   0  0
    2.8448    2.8172    0.0000 O   0  0
    1.4103    2.8138    0.0000 O   0  0
   -2.1966   -0.8655    0.0000 C   0  0
   -1.4862   -2.1138    0.0000 O   0  0
   -2.9069    0.3759    0.0000 C   0  0
   -2.9069   -1.2828    0.0000 C   0  0
   -3.6276   -0.0379    0.0000 C   0  0
   -3.6276   -0.8655    0.0000 C   0  0
   -2.9172   -2.1138    0.0000 O   0  0
   -4.3483    0.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  1
  9 18  1  0
 11 19  1  6
 12 20  2  0
 13 21  1  0
 15 22  1  0
 18 23  1  0
 18 24  2  0
 20 25  1  0
 21 26  1  0
 21 27  2  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 28 31  1  0
 30 32  2  0
 31 33  2  0
 31 34  1  0
 32 35  1  0
  8 11  1  0
  9 15  2  0
 13 20  1  0
 23 28  2  0
 32 33  1  0
M  END
> <Source_Id>
C06773

> <Synonyms>
11-O-Demethylpradinone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethylpradinone II

> <Canonical_Smiles>
Cc1cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3c2c(O)c1C(=O)O

> <MMDid>
4289

> <Molecular_Formula>
C24H16O11

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.069265

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
    0.6621    0.0138    0.0000 C   0  0
    0.6448   -0.8138    0.0000 C   0  0
    1.3793    0.4138    0.0000 C   0  0
   -0.0517    0.4310    0.0000 C   0  0
   -0.0690   -1.2207    0.0000 C   0  0
    1.3552   -1.2379    0.0000 C   0  0  1  0  0  0
    2.0862   -0.0069    0.0000 C   0  0
    1.3931    1.2379    0.0000 C   0  0
   -0.7724    0.0276    0.0000 C   0  0
   -0.0586    1.2621    0.0000 O   0  0
   -0.7793   -0.8000    0.0000 C   0  0
   -0.0724   -2.0517    0.0000 O   0  0
    2.0793   -0.8345    0.0000 C   0  0  2  0  0  0
    1.3483   -2.0655    0.0000 O   0  0
    2.8069    0.3897    0.0000 C   0  0
    2.1172    1.6414    0.0000 C   0  0
    0.6724    1.6586    0.0000 O   0  0
   -1.4897    0.4414    0.0000 C   0  0
   -1.4966   -1.2172    0.0000 C   0  0
    0.6414   -2.4621    0.0000 C   0  0
    2.7897   -1.2448    0.0000 O   0  0
    2.8241    1.2138    0.0000 C   0  0
    2.1103    2.4690    0.0000 C   0  0
   -2.2103    0.0345    0.0000 C   0  0
   -1.4966    1.2759    0.0000 O   0  0
   -2.2138   -0.7966    0.0000 C   0  0
   -1.5035   -2.0414    0.0000 O   0  0
    3.5379    1.6379    0.0000 C   0  0
    2.8276    2.8862    0.0000 O   0  0
    1.3897    2.8828    0.0000 O   0  0
   -2.9276    0.4448    0.0000 C   0  0
   -2.9276   -1.2138    0.0000 C   0  0
   -3.6483    0.0345    0.0000 C   0  0
   -3.6483   -0.7966    0.0000 C   0  0
   -2.9345   -2.0414    0.0000 O   0  0
   -4.3690    0.4448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  2  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  6
 15 22  2  0
 16 23  1  0
 18 24  1  0
 18 25  2  0
 19 26  1  0
 19 27  2  0
 22 28  1  0
 23 29  1  0
 23 30  2  0
 24 31  1  0
 26 32  1  0
 31 33  2  0
 32 34  2  0
 32 35  1  0
 33 36  1  0
  7 13  1  0
  9 11  2  0
 16 22  1  0
 24 26  2  0
 33 34  1  0
M  END
> <Source_Id>
C06774

> <Synonyms>
11-O-Demethyl-7-methoxypradinone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethyl-7-methoxypradinone II

> <Canonical_Smiles>
COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C(=O)O)c(O)c3c2c(O)c4C(=O)c5cc(O)cc(O)c5C(=O)c14

> <MMDid>
4290

> <Molecular_Formula>
C25H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.084915

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    0.6759   -0.1172    0.0000 C   0  0
    1.3966    0.2828    0.0000 C   0  0
    0.6621   -0.9448    0.0000 C   0  0
   -0.0345    0.3000    0.0000 C   0  0
    2.1034   -0.1414    0.0000 C   0  0
    1.4103    1.1069    0.0000 C   0  0
   -0.0517   -1.3552    0.0000 C   0  0
    1.3724   -1.3724    0.0000 C   0  0  1  0  0  0
   -0.7552   -0.1069    0.0000 C   0  0
   -0.0414    1.1310    0.0000 O   0  0
    2.0931   -0.9655    0.0000 C   0  0  1  0  0  0
    2.8241    0.2552    0.0000 C   0  0
    2.1310    1.5069    0.0000 C   0  0
    0.6897    1.5241    0.0000 O   0  0
   -0.7621   -0.9310    0.0000 C   0  0
    1.3655   -2.2000    0.0000 O   0  0
   -1.4724    0.3103    0.0000 C   0  0
    2.8069   -1.3793    0.0000 O   0  0
    2.8414    1.0793    0.0000 C   0  0
    2.1276    2.3379    0.0000 C   0  0
   -1.4793   -1.3483    0.0000 C   0  0
   -2.1931   -0.1000    0.0000 C   0  0
   -1.4793    1.1414    0.0000 O   0  0
    3.5517    1.5035    0.0000 C   0  0
    2.8448    2.7552    0.0000 O   0  0
    1.4069    2.7517    0.0000 O   0  0
   -2.1966   -0.9276    0.0000 C   0  0
   -1.4897   -2.1759    0.0000 O   0  0
   -2.9103    0.3138    0.0000 C   0  0
   -2.9103   -1.3448    0.0000 C   0  0
   -3.6310   -0.1000    0.0000 C   0  0
   -3.6310   -0.9276    0.0000 C   0  0
   -2.9172   -2.1759    0.0000 O   0  0
   -4.3517    0.3138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 27 30  1  0
 29 31  2  0
 30 32  2  0
 30 33  1  0
 31 34  1  0
  8 11  1  0
  9 15  2  0
 13 19  1  0
 22 27  2  0
 31 32  1  0
M  END
> <Source_Id>
C06775

> <Synonyms>
11-O-Demethylpradinone I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethylpradinone I

> <Canonical_Smiles>
Cc1cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3c2c(O)c1C(=O)O

> <MMDid>
4291

> <Molecular_Formula>
C24H16O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.07435

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
    0.2586   -0.6310    0.0000 C   0  0
    0.9759   -0.2310    0.0000 C   0  0
    0.2414   -1.4586    0.0000 C   0  0
   -0.4552   -0.2138    0.0000 C   0  0
    1.6828   -0.6517    0.0000 C   0  0
    0.9931    0.5931    0.0000 C   0  0
   -0.4690   -1.8655    0.0000 C   0  0
    0.9517   -1.8828    0.0000 C   0  0  1  0  0  0
   -1.1759   -0.6172    0.0000 C   0  0
   -0.4621    0.6172    0.0000 O   0  0
    1.6759   -1.4793    0.0000 C   0  0  1  0  0  0
    2.4069   -0.2552    0.0000 C   0  0
    1.7138    0.9966    0.0000 C   0  0
    0.2724    1.0138    0.0000 O   0  0
   -1.1828   -1.4448    0.0000 C   0  0
    0.9483   -2.7103    0.0000 O   0  0
   -1.8931   -0.2034    0.0000 C   0  0
    2.3897   -1.8897    0.0000 O   0  0
    2.4207    0.5690    0.0000 C   0  0
    1.7103    1.8241    0.0000 C   0  0
   -1.9000   -1.8621    0.0000 C   0  0
   -2.6138   -0.6103    0.0000 C   0  0
   -1.9000    0.6310    0.0000 O   0  0
    3.1345    0.9931    0.0000 C   0  0
    2.4276    2.2414    0.0000 N   0  0
    0.9897    2.2379    0.0000 O   0  0
   -2.6172   -1.4414    0.0000 C   0  0
   -1.9069   -2.6862    0.0000 O   0  0
   -3.3276   -0.2000    0.0000 C   0  0
    2.4207    3.0690    0.0000 C   0  0
   -3.3276   -1.8586    0.0000 C   0  0
   -4.0483   -0.6103    0.0000 C   0  0
    3.1345    3.4828    0.0000 C   0  0
    1.7069    3.4793    0.0000 C   0  0
   -4.0483   -1.4414    0.0000 C   0  0
   -3.3379   -2.6862    0.0000 O   0  0
   -4.7690   -0.2000    0.0000 O   0  0
    3.8483    3.0724    0.0000 O   0  0
    3.1310    4.3103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 25 30  1  0
 27 31  1  0
 29 32  2  0
 30 33  1  0
 30 34  1  0
 31 35  2  0
 31 36  1  0
 32 37  1  0
 33 38  1  0
 33 39  2  0
  8 11  1  0
  9 15  2  0
 13 19  1  0
 22 27  2  0
 32 35  1  0
M  END
> <Source_Id>
C06776

> <Synonyms>
11-O-Demethylpradimicinone I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethylpradimicinone I

> <Canonical_Smiles>
CC(NC(=O)c1c(C)cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3c2c1O)C(=O)O

> <MMDid>
4292

> <Molecular_Formula>
C27H21NO11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.111464

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    0.3966   -0.6172    0.0000 C   0  0
    1.1138   -0.2138    0.0000 C   0  0
    0.3793   -1.4414    0.0000 C   0  0
   -0.3172   -0.1966    0.0000 C   0  0
    1.8207   -0.6379    0.0000 C   0  0
    1.1276    0.6103    0.0000 C   0  0
   -0.3310   -1.8517    0.0000 C   0  0
    1.0897   -1.8690    0.0000 C   0  0  1  0  0  0
   -1.0379   -0.6034    0.0000 C   0  0
   -0.3241    0.6310    0.0000 O   0  0
    1.8138   -1.4621    0.0000 C   0  0  1  0  0  0
    2.5414   -0.2414    0.0000 C   0  0
    1.8517    1.0103    0.0000 C   0  0
    0.4103    1.0276    0.0000 O   0  0
   -1.0448   -1.4310    0.0000 C   0  0
    1.0828   -2.6966    0.0000 O   0  0
   -1.7552   -0.1862    0.0000 C   0  0
    2.5241   -1.8759    0.0000 O   0  0
    2.5586    0.5828    0.0000 C   0  0
    1.8483    1.8414    0.0000 C   0  0
   -1.7621   -1.8448    0.0000 C   0  0
   -2.4759   -0.5966    0.0000 C   0  0
   -1.7621    0.6448    0.0000 O   0  0
    3.2724    1.0069    0.0000 C   0  0
    2.5621    2.2586    0.0000 N   0  0
    1.1241    2.2552    0.0000 O   0  0
   -2.4793   -1.4241    0.0000 C   0  0
   -1.7690   -2.6724    0.0000 O   0  0
   -3.1897   -0.1828    0.0000 C   0  0
    2.5586    3.0828    0.0000 C   0  0
   -3.1897   -1.8414    0.0000 C   0  0
   -3.9103   -0.5966    0.0000 C   0  0
    3.2724    3.5000    0.0000 C   0  0
    1.8414    3.4966    0.0000 C   0  0
   -3.9103   -1.4241    0.0000 C   0  0
   -3.2000   -2.6724    0.0000 O   0  0
   -4.6310   -0.1828    0.0000 O   0  0
    3.9828    3.0862    0.0000 O   0  0
    3.2690    4.3241    0.0000 O   0  0
   -5.3483   -0.5931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 25 30  1  0
 27 31  1  0
 29 32  2  0
 30 33  1  0
 30 34  1  0
 31 35  2  0
 31 36  1  0
 32 37  1  0
 33 38  1  0
 33 39  2  0
 37 40  1  0
  8 11  1  0
  9 15  2  0
 13 19  1  0
 22 27  2  0
 32 35  1  0
M  END
> <Source_Id>
C06777

> <Synonyms>
Pradimicinone I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pradimicinone I

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(=O)O)c(O)c5c4c(O)c3C(=O)c2c1

> <MMDid>
4293

> <Molecular_Formula>
C28H23NO11

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.127114

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    0.2690   -0.5621    0.0000 C   0  0
    0.9897   -0.1621    0.0000 C   0  0
    0.2552   -1.3897    0.0000 C   0  0
   -0.4414   -0.1448    0.0000 C   0  0
    1.6965   -0.5862    0.0000 C   0  0
    1.0035    0.6621    0.0000 C   0  0
   -0.4586   -1.8000    0.0000 C   0  0
    0.9655   -1.8172    0.0000 C   0  0  1  0  0  0
   -1.1621   -0.5517    0.0000 C   0  0
   -0.4483    0.6862    0.0000 O   0  0
    1.6862   -1.4103    0.0000 C   0  0  1  0  0  0
    2.4172   -0.1897    0.0000 C   0  0
    1.7241    1.0621    0.0000 C   0  0
    0.2828    1.0793    0.0000 O   0  0
   -1.1690   -1.3759    0.0000 C   0  0
   -0.4621   -2.6241    0.0000 O   0  0
    0.9586   -2.6448    0.0000 O   0  0
   -1.8793   -0.1345    0.0000 C   0  0
    2.4000   -1.8241    0.0000 O   0  0
    2.4310    0.6345    0.0000 C   0  0
    1.7207    1.8931    0.0000 C   0  0
   -1.8862   -1.7931    0.0000 C   0  0
   -2.6000   -0.5448    0.0000 C   0  0
   -1.8862    0.6966    0.0000 O   0  0
    3.1448    1.0586    0.0000 C   0  0
    2.4379    2.3103    0.0000 N   0  0
    1.0000    2.3069    0.0000 O   0  0
   -2.6034   -1.3724    0.0000 C   0  0
   -1.8966   -2.6207    0.0000 O   0  0
   -3.3172   -0.1310    0.0000 C   0  0
    2.4345    3.1345    0.0000 C   0  0
   -3.3172   -1.7897    0.0000 C   0  0
   -4.0379   -0.5448    0.0000 C   0  0
    3.1448    3.5517    0.0000 C   0  0
    1.7172    3.5483    0.0000 C   0  0
   -4.0379   -1.3724    0.0000 C   0  0
   -3.3241   -2.6207    0.0000 O   0  0
   -4.7586   -0.1310    0.0000 O   0  0
    3.8586    3.1379    0.0000 O   0  0
    3.1414    4.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  1
  9 18  1  0
 11 19  1  6
 12 20  2  0
 13 21  1  0
 15 22  1  0
 18 23  1  0
 18 24  2  0
 20 25  1  0
 21 26  1  0
 21 27  2  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 26 31  1  0
 28 32  1  0
 30 33  2  0
 31 34  1  0
 31 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  2  0
  8 11  1  0
  9 15  2  0
 13 20  1  0
 23 28  2  0
 33 36  1  0
M  END
> <Source_Id>
C06778

> <Synonyms>
11-O-Demethylpradimicinone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethylpradimicinone II

> <Canonical_Smiles>
CC(NC(=O)c1c(C)cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3c2c1O)C(=O)O

> <MMDid>
4294

> <Molecular_Formula>
C27H21NO12

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.106379

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    0.2655   -0.4897    0.0000 C   0  0
    0.9828   -0.0897    0.0000 C   0  0
    0.2483   -1.3172    0.0000 C   0  0
   -0.4483   -0.0724    0.0000 C   0  0
    1.6897   -0.5103    0.0000 C   0  0
    0.9966    0.7345    0.0000 C   0  0
   -0.4621   -1.7241    0.0000 C   0  0
    0.9586   -1.7414    0.0000 C   0  0  1  0  0  0
   -1.1690   -0.4759    0.0000 C   0  0
   -0.4552    0.7586    0.0000 O   0  0
    1.6828   -1.3379    0.0000 C   0  0  1  0  0  0
    2.4103   -0.1138    0.0000 C   0  0
    1.7207    1.1379    0.0000 C   0  0
    0.2793    1.1552    0.0000 O   0  0
   -1.1759   -1.3035    0.0000 C   0  0
   -0.4690   -2.5483    0.0000 O   0  0
    0.9517   -2.5690    0.0000 O   0  0
   -1.8862   -0.0621    0.0000 C   0  0
    2.3931   -1.7483    0.0000 O   0  0
    2.4276    0.7103    0.0000 C   0  0
    1.7138    1.9655    0.0000 C   0  0
   -1.8931   -1.7207    0.0000 C   0  0
    0.2448   -2.9621    0.0000 C   0  0
   -2.6069   -0.4690    0.0000 C   0  0
   -1.8931    0.7724    0.0000 O   0  0
    3.1414    1.1345    0.0000 C   0  0
    2.4310    2.3828    0.0000 N   0  0
    0.9931    2.3793    0.0000 O   0  0
   -2.6103   -1.3000    0.0000 C   0  0
   -1.9000   -2.5448    0.0000 O   0  0
   -3.3241   -0.0586    0.0000 C   0  0
    2.4276    3.2103    0.0000 C   0  0
   -3.3241   -1.7172    0.0000 C   0  0
   -4.0414   -0.4690    0.0000 C   0  0
    3.1414    3.6241    0.0000 C   0  0
    1.7103    3.6207    0.0000 C   0  0
   -4.0414   -1.3000    0.0000 C   0  0
   -3.3310   -2.5448    0.0000 O   0  0
   -4.7655   -0.0586    0.0000 O   0  0
    3.8517    3.2138    0.0000 O   0  0
    3.1345    4.4517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  1
  9 18  1  0
 11 19  1  6
 12 20  2  0
 13 21  1  0
 15 22  1  0
 16 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 22 30  2  0
 24 31  1  0
 27 32  1  0
 29 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  2  0
  8 11  1  0
  9 15  2  0
 13 20  1  0
 24 29  2  0
 34 37  1  0
M  END
> <Source_Id>
C06779

> <Synonyms>
11-O-Demethyl-7-methoxypradimicinone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-Demethyl-7-methoxypradimicinone II

> <Canonical_Smiles>
COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3c2c(O)c4C(=O)c5cc(O)cc(O)c5C(=O)c14

> <MMDid>
4295

> <Molecular_Formula>
C28H23NO12

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.122029

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    0.4034   -0.5517    0.0000 C   0  0
    1.1207   -0.1483    0.0000 C   0  0
    0.3862   -1.3759    0.0000 C   0  0
   -0.3103   -0.1310    0.0000 C   0  0
    1.8276   -0.5724    0.0000 C   0  0
    1.1379    0.6759    0.0000 C   0  0
   -0.3241   -1.7862    0.0000 C   0  0
    1.1000   -1.8035    0.0000 C   0  0  1  0  0  0
   -1.0310   -0.5379    0.0000 C   0  0
   -0.3172    0.6966    0.0000 O   0  0
    1.8207   -1.3966    0.0000 C   0  0  1  0  0  0
    2.5517   -0.1759    0.0000 C   0  0
    1.8586    1.0759    0.0000 C   0  0
    0.4172    1.0931    0.0000 O   0  0
   -1.0379   -1.3655    0.0000 C   0  0
   -0.3276   -2.6103    0.0000 O   0  0
    1.0931   -2.6310    0.0000 O   0  0
   -1.7483   -0.1207    0.0000 C   0  0
    2.5345   -1.8103    0.0000 O   0  0
    2.5655    0.6483    0.0000 C   0  0
    1.8552    1.9069    0.0000 C   0  0
   -1.7552   -1.7793    0.0000 C   0  0
   -2.4655   -0.5310    0.0000 C   0  0
   -1.7552    0.7103    0.0000 O   0  0
    3.2793    1.0724    0.0000 C   0  0
    2.5724    2.3241    0.0000 N   0  0
    1.1345    2.3172    0.0000 O   0  0
   -2.4690   -1.3621    0.0000 C   0  0
   -1.7621   -2.6069    0.0000 O   0  0
   -3.1828   -0.1172    0.0000 C   0  0
    2.5690    3.1483    0.0000 C   0  0
   -3.1828   -1.7759    0.0000 C   0  0
   -3.9034   -0.5310    0.0000 C   0  0
    3.2793    3.5655    0.0000 C   0  0
    1.8517    3.5586    0.0000 C   0  0
   -3.9034   -1.3621    0.0000 C   0  0
   -3.1897   -2.6069    0.0000 O   0  0
   -4.6241   -0.1172    0.0000 O   0  0
    3.9931    3.1517    0.0000 O   0  0
    3.2759    4.3897    0.0000 O   0  0
   -5.3414   -0.5276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  1
  9 18  1  0
 11 19  1  6
 12 20  2  0
 13 21  1  0
 15 22  1  0
 18 23  1  0
 18 24  2  0
 20 25  1  0
 21 26  1  0
 21 27  2  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 26 31  1  0
 28 32  1  0
 30 33  2  0
 31 34  1  0
 31 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  2  0
 38 41  1  0
  8 11  1  0
  9 15  2  0
 13 20  1  0
 23 28  2  0
 33 36  1  0
M  END
> <Source_Id>
C06780

> <Synonyms>
Pradimicinone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pradimicinone II

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(=O)O)c(O)c5c4c(O)c3C(=O)c2c1

> <MMDid>
4296

> <Molecular_Formula>
C28H23NO12

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.122029

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    0.3931   -0.4793    0.0000 C   0  0
    1.1138   -0.0759    0.0000 C   0  0
    0.3793   -1.3035    0.0000 C   0  0
   -0.3172   -0.0621    0.0000 C   0  0
    1.8207   -0.5000    0.0000 C   0  0
    1.1276    0.7483    0.0000 C   0  0
   -0.3345   -1.7138    0.0000 C   0  0
    1.0897   -1.7310    0.0000 C   0  0  1  0  0  0
   -1.0379   -0.4655    0.0000 C   0  0
   -0.3241    0.7690    0.0000 O   0  0
    1.8103   -1.3241    0.0000 C   0  0  1  0  0  0
    2.5414   -0.1034    0.0000 C   0  0
    1.8517    1.1483    0.0000 C   0  0
    0.4069    1.1655    0.0000 O   0  0
   -1.0448   -1.2931    0.0000 C   0  0
   -0.3379   -2.5379    0.0000 O   0  0
    1.0828   -2.5586    0.0000 O   0  0
   -1.7552   -0.0483    0.0000 C   0  0
    2.5241   -1.7379    0.0000 O   0  0
    2.5586    0.7207    0.0000 C   0  0
    1.8448    1.9793    0.0000 C   0  0
   -1.7621   -1.7069    0.0000 C   0  0
    0.3759   -2.9517    0.0000 C   0  0
   -2.4759   -0.4586    0.0000 C   0  0
   -1.7621    0.7828    0.0000 O   0  0
    3.2724    1.1448    0.0000 C   0  0
    2.5621    2.3931    0.0000 N   0  0
    1.1241    2.3897    0.0000 O   0  0
   -2.4793   -1.2897    0.0000 C   0  0
   -1.7724   -2.5345    0.0000 O   0  0
   -3.1931   -0.0483    0.0000 C   0  0
    2.5586    3.2207    0.0000 C   0  0
   -3.1931   -1.7069    0.0000 C   0  0
   -3.9138   -0.4586    0.0000 C   0  0
    3.2724    3.6379    0.0000 C   0  0
    1.8414    3.6310    0.0000 C   0  0
   -3.9138   -1.2897    0.0000 C   0  0
   -3.2000   -2.5345    0.0000 O   0  0
   -4.6345   -0.0483    0.0000 O   0  0
    3.9828    3.2241    0.0000 O   0  0
    3.2655    4.4621    0.0000 O   0  0
   -5.3517   -0.4552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  1
  9 18  1  0
 11 19  1  6
 12 20  2  0
 13 21  1  0
 15 22  1  0
 16 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 22 30  2  0
 24 31  1  0
 27 32  1  0
 29 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  2  0
 39 42  1  0
  8 11  1  0
  9 15  2  0
 13 20  1  0
 24 29  2  0
 34 37  1  0
M  END
> <Source_Id>
C06781

> <Synonyms>
7-Methoxypradimicinone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methoxypradimicinone II

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(OC)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(=O)O)c(O)c5c4c(O)c3C(=O)c2c1

> <MMDid>
4297

> <Molecular_Formula>
C29H25NO12

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.137679

$$$$

  SciTegic01210910582D

 61 67  0  0  1  0            999 V2000
   -0.0172    1.0724    0.0000 C   0  0
   -0.6724    0.7103    0.0000 C   0  0
    0.6241    0.6897    0.0000 C   0  0
   -0.0034    1.8241    0.0000 C   0  0
   -0.6862   -0.0414    0.0000 C   0  0
   -1.3207    1.0897    0.0000 C   0  0
    0.6172   -0.0621    0.0000 C   0  0  1  0  0  0
    1.2793    1.0483    0.0000 C   0  0
    0.6517    2.1862    0.0000 C   0  0
   -0.6586    2.2034    0.0000 O   0  0
   -1.3310   -0.4138    0.0000 C   0  0
   -0.0414   -0.4276    0.0000 C   0  0  1  0  0  0
   -1.9724    0.7207    0.0000 C   0  0
   -1.3241    1.8414    0.0000 O   0  0
    1.2655   -0.4345    0.0000 O   0  0
    1.2931    1.8000    0.0000 C   0  0
    0.6483    2.9414    0.0000 C   0  0
   -1.9793   -0.0310    0.0000 C   0  0
   -1.3379   -1.1621    0.0000 O   0  0
   -0.0448   -1.1828    0.0000 O   0  0
   -2.6241    1.0966    0.0000 C   0  0
    1.9103   -0.8103    0.0000 C   0  0  1  0  0  0
    1.9414    2.1828    0.0000 C   0  0
    1.3000    3.3207    0.0000 N   0  0
   -0.0069    3.3172    0.0000 O   0  0
   -2.6310   -0.4069    0.0000 C   0  0
   -3.2793    0.7276    0.0000 C   0  0
   -2.6310    1.8552    0.0000 O   0  0
    1.9069   -1.5621    0.0000 C   0  0  1  0  0  0
    2.5621   -0.4379    0.0000 O   0  0
    1.2931    4.0690    0.0000 C   0  0
   -3.2828   -0.0276    0.0000 C   0  0
   -2.6379   -1.1586    0.0000 O   0  0
   -3.9310    1.1000    0.0000 C   0  0
    2.5552   -1.9379    0.0000 C   0  0  2  0  0  0
    1.2552   -1.9310    0.0000 O   0  0
    3.2103   -0.8172    0.0000 C   0  0  1  0  0  0
    1.9414    4.4483    0.0000 C   0  0
    0.6448    4.4448    0.0000 C   0  0
   -3.9310   -0.4069    0.0000 C   0  0
   -4.5862    0.7276    0.0000 C   0  0
    3.2069   -1.5655    0.0000 C   0  0  2  0  0  0
    2.5483   -2.6862    0.0000 O   0  0
    3.8552   -0.4345    0.0000 C   0  0
    2.5897    4.0724    0.0000 O   0  0
    1.9379    5.1966    0.0000 O   0  0
   -4.5862   -0.0276    0.0000 C   0  0
   -3.9379   -1.1586    0.0000 O   0  0
   -5.2414    1.1000    0.0000 O   0  0
    3.8517   -1.9379    0.0000 N   0  0
    1.8966   -3.0552    0.0000 C   0  0  1  0  0  0
   -5.8897    0.7310    0.0000 C   0  0
    4.4966   -1.5621    0.0000 C   0  0
    1.8966   -3.8069    0.0000 C   0  0  1  0  0  0
    1.2448   -2.6828    0.0000 O   0  0
    1.2483   -4.1828    0.0000 C   0  0  2  0  0  0
    2.5448   -4.1793    0.0000 O   0  0
    0.5966   -3.0586    0.0000 C   0  0
    0.5966   -3.8103    0.0000 C   0  0  1  0  0  0
    1.2414   -4.9310    0.0000 O   0  0
   -0.0586   -4.1759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  6
  8 16  2  0
  9 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 22 15  1  6
 16 23  1  0
 17 24  1  0
 17 25  2  0
 18 26  1  0
 21 27  1  0
 21 28  2  0
 22 29  1  0
 22 30  1  0
 24 31  1  0
 26 32  1  0
 26 33  2  0
 27 34  1  0
 29 35  1  0
 29 36  1  1
 30 37  1  0
 31 38  1  0
 31 39  1  0
 32 40  1  0
 34 41  2  0
 35 42  1  0
 35 43  1  6
 37 44  1  6
 38 45  1  0
 38 46  2  0
 40 47  2  0
 40 48  1  0
 41 49  1  0
 42 50  1  6
 51 43  1  1
 49 52  1  0
 50 53  1  0
 51 54  1  0
 51 55  1  0
 54 56  1  0
 54 57  1  6
 55 58  1  0
 56 59  1  0
 56 60  1  1
 59 61  1  6
  7 12  1  0
  9 16  1  0
 13 18  2  0
 27 32  2  0
 37 42  1  0
 41 47  1  0
 58 59  1  0
M  END
> <Source_Id>
C06782

> <Synonyms>
7-Hydroxylpradimicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxylpradimicin A

> <Canonical_Smiles>
CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3c6c(O)c(C(=O)NC(C)C(=O)O)c(C)cc26)[C@H](O)[C@H]1O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
4298

> <Molecular_Formula>
C40H44N2O19

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.253833

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
    0.1931    0.4241    0.0000 C   0  0
   -0.5241    0.0241    0.0000 C   0  0
    0.9000    0.0034    0.0000 C   0  0
    0.2069    1.2483    0.0000 C   0  0
   -0.5414   -0.8034    0.0000 C   0  0
   -1.2379    0.4414    0.0000 C   0  0
    0.8897   -0.8241    0.0000 C   0  0  1  0  0  0
    1.6207    0.4000    0.0000 C   0  0
    0.9310    1.6517    0.0000 C   0  0
   -0.5138    1.6690    0.0000 O   0  0
   -1.2552   -1.2138    0.0000 C   0  0
    0.1690   -1.2276    0.0000 C   0  0  1  0  0  0
   -1.9586    0.0379    0.0000 C   0  0
   -1.2448    1.2724    0.0000 O   0  0
    1.6035   -1.2345    0.0000 O   0  0
    1.6379    1.2241    0.0000 C   0  0
    0.9241    2.4793    0.0000 C   0  0
   -1.9655   -0.7897    0.0000 C   0  0
    0.1621   -2.0586    0.0000 O   0  0
   -2.6759    0.4517    0.0000 C   0  0
    2.3172   -1.6483    0.0000 C   0  0  1  0  0  0
    2.3517    1.6483    0.0000 C   0  0
    1.6414    2.8966    0.0000 N   0  0
    0.2034    2.8931    0.0000 O   0  0
   -2.6828   -1.2069    0.0000 C   0  0
   -3.3966    0.0414    0.0000 C   0  0
   -2.6828    1.2862    0.0000 O   0  0
    2.3138   -2.4724    0.0000 C   0  0  1  0  0  0
    3.0345   -1.2414    0.0000 O   0  0
    1.6379    3.7207    0.0000 C   0  0
   -3.4000   -0.7862    0.0000 C   0  0
   -2.6897   -2.0310    0.0000 O   0  0
   -4.1138    0.4552    0.0000 C   0  0
    3.0241   -2.8897    0.0000 C   0  0  2  0  0  0
    1.5966   -2.8828    0.0000 O   0  0
    3.7448   -1.6552    0.0000 C   0  0  1  0  0  0
    2.3517    4.1379    0.0000 C   0  0
    0.9207    4.1345    0.0000 C   0  0
   -4.1138   -1.2034    0.0000 C   0  0
   -4.8345    0.0414    0.0000 C   0  0
    3.7414   -2.4793    0.0000 C   0  0  2  0  0  0
    3.0172   -3.7103    0.0000 O   0  0
    4.4552   -1.2345    0.0000 C   0  0
    3.0621    3.7276    0.0000 O   0  0
    2.3448    4.9655    0.0000 O   0  0
   -4.8345   -0.7862    0.0000 C   0  0
   -4.1207   -2.0310    0.0000 O   0  0
   -5.5552    0.4552    0.0000 O   0  0
    4.4517   -2.8897    0.0000 N   0  0
   -6.2690    0.0483    0.0000 C   0  0
    5.1621   -2.4724    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  6
  8 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 21 15  1  6
 16 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  1  0
 23 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  1  0
 30 37  1  0
 30 38  1  0
 31 39  1  0
 33 40  2  0
 34 41  1  0
 34 42  1  6
 36 43  1  6
 37 44  1  0
 37 45  2  0
 39 46  2  0
 39 47  1  0
 40 48  1  0
 41 49  1  6
 48 50  1  0
 49 51  1  0
  7 12  1  0
  9 16  1  0
 13 18  2  0
 26 31  2  0
 36 41  1  0
 40 46  1  0
M  END
> <Source_Id>
C06783

> <Synonyms>
Pradimicin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pradimicin B

> <Canonical_Smiles>
CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3c6c(O)c(C(=O)NC(C)C(=O)O)c(C)cc26)[C@H](O)[C@H]1O

> <MMDid>
4299

> <Molecular_Formula>
C35H36N2O14

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.216658

$$$$

  SciTegic01210910582D

 60 66  0  0  1  0            999 V2000
   -0.6931    0.6897    0.0000 C   0  0
   -0.0414    1.0552    0.0000 C   0  0
   -0.7069   -0.0621    0.0000 C   0  0
   -1.3414    1.0690    0.0000 C   0  0
    0.6000    0.6690    0.0000 C   0  0
   -0.0276    1.8035    0.0000 C   0  0
   -1.3552   -0.4345    0.0000 C   0  0
   -0.0621   -0.4483    0.0000 C   0  0  1  0  0  0
   -1.9966    0.7000    0.0000 C   0  0
   -1.3483    1.8241    0.0000 O   0  0
    0.5931   -0.0793    0.0000 C   0  0  1  0  0  0
    1.2586    1.0310    0.0000 C   0  0
    0.6276    2.1690    0.0000 C   0  0
   -0.6828    2.1828    0.0000 O   0  0
   -2.0035   -0.0517    0.0000 C   0  0
   -0.0690   -1.2000    0.0000 O   0  0
   -2.6483    1.0793    0.0000 C   0  0
    1.2414   -0.4552    0.0000 O   0  0
    1.2724    1.7793    0.0000 C   0  0
    0.6241    2.9207    0.0000 C   0  0
   -2.6552   -0.4276    0.0000 C   0  0
   -3.3034    0.7069    0.0000 C   0  0
   -2.6552    1.8345    0.0000 O   0  0
    1.8897   -0.8310    0.0000 C   0  0  1  0  0  0
    1.9207    2.1655    0.0000 C   0  0
    1.2759    3.3000    0.0000 N   0  0
   -0.0310    3.2966    0.0000 O   0  0
   -3.3069   -0.0483    0.0000 C   0  0
   -2.6621   -1.1793    0.0000 O   0  0
   -3.9517    1.0828    0.0000 C   0  0
    1.8862   -1.5793    0.0000 C   0  0  1  0  0  0
    2.5414   -0.4586    0.0000 O   0  0
    1.2724    4.0483    0.0000 C   0  0
   -3.9517   -0.4241    0.0000 C   0  0
   -4.6069    0.7069    0.0000 C   0  0
    2.5345   -1.9586    0.0000 C   0  0  2  0  0  0
    1.2345   -1.9517    0.0000 O   0  0
    3.1862   -0.8379    0.0000 C   0  0  1  0  0  0
    1.9207    4.4276    0.0000 C   0  0
    0.6207    4.4241    0.0000 C   0  0
   -4.6069   -0.0483    0.0000 C   0  0
   -3.9586   -1.1793    0.0000 O   0  0
   -5.2621    1.0828    0.0000 O   0  0
    3.1828   -1.5862    0.0000 C   0  0  2  0  0  0
    2.5241   -2.7034    0.0000 O   0  0
    3.8310   -0.4552    0.0000 C   0  0
    2.5655    4.0552    0.0000 O   0  0
    1.9172    5.1793    0.0000 O   0  0
   -5.9138    0.7103    0.0000 C   0  0
    3.8276   -1.9586    0.0000 N   0  0
    1.8759   -3.0759    0.0000 C   0  0  1  0  0  0
    4.4759   -1.5793    0.0000 C   0  0
    1.8759   -3.8276    0.0000 C   0  0  1  0  0  0
    1.2241   -2.7000    0.0000 O   0  0
    1.2241   -4.2034    0.0000 C   0  0  2  0  0  0
    2.5207   -4.2000    0.0000 O   0  0
    0.5724   -3.0759    0.0000 C   0  0
    0.5724   -3.8276    0.0000 C   0  0  1  0  0  0
    1.2207   -4.9483    0.0000 O   0  0
   -0.0793   -4.1966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 24 18  1  6
 19 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 24 31  1  0
 24 32  1  0
 26 33  1  0
 28 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  1
 32 38  1  0
 33 39  1  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
 35 43  1  0
 36 44  1  0
 36 45  1  6
 38 46  1  6
 39 47  1  0
 39 48  2  0
 43 49  1  0
 44 50  1  6
 51 45  1  1
 50 52  1  0
 51 53  1  0
 51 54  1  0
 53 55  1  0
 53 56  1  6
 54 57  1  0
 55 58  1  0
 55 59  1  1
 58 60  1  6
  8 11  1  0
  9 15  2  0
 13 19  1  0
 22 28  2  0
 35 41  1  0
 38 44  1  0
 57 58  1  0
M  END
> <Source_Id>
C06784

> <Synonyms>
Pradimicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pradimicin A

> <Canonical_Smiles>
CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3c6c(O)c(C(=O)NC(C)C(=O)O)c(C)cc26)[C@H](O)[C@H]1O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
4300

> <Molecular_Formula>
C40H44N2O18

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.258918

$$$$

  SciTegic01210910582D

 50 55  0  0  1  0            999 V2000
   -0.4241   -0.0241    0.0000 C   0  0
    0.2966    0.3759    0.0000 C   0  0
   -0.4379   -0.8517    0.0000 C   0  0
   -1.1345    0.3931    0.0000 C   0  0
    1.0035   -0.0483    0.0000 C   0  0
    0.3103    1.2000    0.0000 C   0  0
   -1.1517   -1.2621    0.0000 C   0  0
    0.2724   -1.2793    0.0000 C   0  0  1  0  0  0
   -1.8552   -0.0138    0.0000 C   0  0
   -1.1414    1.2241    0.0000 O   0  0
    0.9931   -0.8724    0.0000 C   0  0  1  0  0  0
    1.7241    0.3483    0.0000 C   0  0
    1.0345    1.6000    0.0000 C   0  0
   -0.4103    1.6172    0.0000 O   0  0
   -1.8621   -0.8379    0.0000 C   0  0
    0.2655   -2.1069    0.0000 O   0  0
   -2.5724    0.4034    0.0000 C   0  0
    1.7069   -1.2862    0.0000 O   0  0
    1.7414    1.1724    0.0000 C   0  0
    1.0276    2.4310    0.0000 C   0  0
   -2.5793   -1.2552    0.0000 C   0  0
   -3.2931   -0.0069    0.0000 C   0  0
   -2.5793    1.2345    0.0000 O   0  0
    2.4207   -1.6965    0.0000 C   0  0  1  0  0  0
    2.4552    1.5966    0.0000 C   0  0
    1.7448    2.8483    0.0000 N   0  0
    0.3069    2.8448    0.0000 O   0  0
   -3.2966   -0.8345    0.0000 C   0  0
   -2.5897   -2.0828    0.0000 O   0  0
   -4.0103    0.4069    0.0000 C   0  0
    2.4172   -2.5241    0.0000 C   0  0  1  0  0  0
    3.1379   -1.2897    0.0000 O   0  0
    1.7414    3.6724    0.0000 C   0  0
   -4.0103   -1.2517    0.0000 C   0  0
   -4.7310   -0.0069    0.0000 C   0  0
    3.1276   -2.9379    0.0000 C   0  0  2  0  0  0
    1.7000   -2.9310    0.0000 O   0  0
    3.8483   -1.7069    0.0000 C   0  0  1  0  0  0
    2.4552    4.0897    0.0000 C   0  0
    1.0241    4.0862    0.0000 C   0  0
   -4.7310   -0.8345    0.0000 C   0  0
   -4.0172   -2.0828    0.0000 O   0  0
   -5.4517    0.4069    0.0000 O   0  0
    3.8448   -2.5310    0.0000 C   0  0  2  0  0  0
    3.1207   -3.7621    0.0000 O   0  0
    4.5586   -1.2862    0.0000 C   0  0
    3.1655    3.6759    0.0000 O   0  0
    2.4483    4.9138    0.0000 O   0  0
   -6.1690   -0.0034    0.0000 C   0  0
    4.5552   -2.9414    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 24 18  1  6
 19 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 24 31  1  0
 24 32  1  0
 26 33  1  0
 28 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  1
 32 38  1  0
 33 39  1  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
 35 43  1  0
 36 44  1  0
 36 45  1  6
 38 46  1  6
 39 47  1  0
 39 48  2  0
 43 49  1  0
 44 50  1  6
  8 11  1  0
  9 15  2  0
 13 19  1  0
 22 28  2  0
 35 41  1  0
 38 44  1  0
M  END
> <Source_Id>
C06785

> <Synonyms>
Dexylosylpradimicin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dexylosylpradimicin C

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O)[C@H]5O)c6cc(C)c(C(=O)NC(C)C(=O)O)c(O)c6c4c(O)c3C(=O)c2c1

> <MMDid>
4301

> <Molecular_Formula>
C34H34N2O14

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.201008

$$$$

  SciTegic01210910582D

 59 65  0  0  1  0            999 V2000
    0.0345    1.0276    0.0000 C   0  0
   -0.6172    0.6621    0.0000 C   0  0
    0.6759    0.6414    0.0000 C   0  0
    0.0483    1.7759    0.0000 C   0  0
   -0.6310   -0.0897    0.0000 C   0  0
   -1.2655    1.0414    0.0000 C   0  0
    0.6690   -0.1069    0.0000 C   0  0  1  0  0  0
    1.3345    1.0035    0.0000 C   0  0
    0.7034    2.1414    0.0000 C   0  0
   -0.6069    2.1552    0.0000 O   0  0
   -1.2793   -0.4621    0.0000 C   0  0
    0.0138   -0.4759    0.0000 C   0  0  1  0  0  0
   -1.9207    0.6759    0.0000 C   0  0
   -1.2724    1.7966    0.0000 O   0  0
    1.3172   -0.4828    0.0000 O   0  0
    1.3483    1.7517    0.0000 C   0  0
    0.7000    2.8966    0.0000 C   0  0
   -1.9276   -0.0759    0.0000 C   0  0
    0.0069   -1.2276    0.0000 O   0  0
   -2.5724    1.0517    0.0000 C   0  0
    1.9655   -0.8586    0.0000 C   0  0  1  0  0  0
    1.9966    2.1379    0.0000 C   0  0
    1.3517    3.2724    0.0000 N   0  0
    0.0448    3.2690    0.0000 O   0  0
   -2.5793   -0.4552    0.0000 C   0  0
   -3.2276    0.6793    0.0000 C   0  0
   -2.5793    1.8069    0.0000 O   0  0
    1.9621   -1.6069    0.0000 C   0  0  1  0  0  0
    2.6172   -0.4862    0.0000 O   0  0
    1.3483    4.0241    0.0000 C   0  0
   -3.2310   -0.0724    0.0000 C   0  0
   -2.5862   -1.2069    0.0000 O   0  0
   -3.8759    1.0552    0.0000 C   0  0
    2.6103   -1.9862    0.0000 C   0  0  1  0  0  0
    1.3103   -1.9793    0.0000 O   0  0
    3.2621   -0.8621    0.0000 C   0  0  1  0  0  0
    1.9966    4.4034    0.0000 C   0  0
    0.6966    4.3966    0.0000 C   0  0
   -3.8759   -0.4517    0.0000 C   0  0
   -4.5310    0.6793    0.0000 C   0  0
    2.6000   -2.7310    0.0000 O   0  0
    3.2586   -1.6138    0.0000 C   0  0  2  0  0  0
    3.9069   -0.4828    0.0000 C   0  0
    2.6414    4.0276    0.0000 O   0  0
    1.9931    5.1517    0.0000 O   0  0
   -4.5310   -0.0724    0.0000 C   0  0
   -3.8828   -1.2069    0.0000 O   0  0
   -5.1862    1.0552    0.0000 O   0  0
    1.9517   -3.1034    0.0000 C   0  0  1  0  0  0
    3.9034   -1.9862    0.0000 N   0  0
   -5.8379    0.6828    0.0000 C   0  0
    1.9517   -3.8552    0.0000 C   0  0  1  0  0  0
    1.3000   -2.7276    0.0000 O   0  0
    1.3000   -4.2310    0.0000 C   0  0  2  0  0  0
    2.5966   -4.2276    0.0000 O   0  0
    0.6483   -3.1034    0.0000 C   0  0
    0.6483   -3.8552    0.0000 C   0  0  1  0  0  0
    1.2966   -4.9759    0.0000 O   0  0
   -0.0034   -4.2241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  6
  8 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 21 15  1  6
 16 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  1  0
 23 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  1  0
 30 37  1  0
 30 38  1  0
 31 39  1  0
 33 40  2  0
 34 41  1  6
 34 42  1  0
 36 43  1  6
 37 44  1  0
 37 45  2  0
 39 46  2  0
 39 47  1  0
 40 48  1  0
 49 41  1  1
 42 50  1  6
 48 51  1  0
 49 52  1  0
 49 53  1  0
 52 54  1  0
 52 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  1  1
 57 59  1  6
  7 12  1  0
  9 16  1  0
 13 18  2  0
 26 31  2  0
 36 42  1  0
 40 46  1  0
 56 57  1  0
M  END
> <Source_Id>
C06786

> <Synonyms>
Pradimicin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pradimicin C

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c7cc(C)c(C(=O)NC(C)C(=O)O)c(O)c7c4c(O)c3C(=O)c2c1

> <MMDid>
4302

> <Molecular_Formula>
C39H42N2O18

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.243268

$$$$

  SciTegic01210910582D

 50 55  0  0  1  0            999 V2000
   -0.4241   -0.0241    0.0000 C   0  0
    0.2966    0.3759    0.0000 C   0  0
   -0.4379   -0.8517    0.0000 C   0  0
   -1.1345    0.3931    0.0000 C   0  0
    1.0035   -0.0483    0.0000 C   0  0
    0.3103    1.2000    0.0000 C   0  0
   -1.1517   -1.2621    0.0000 C   0  0
    0.2724   -1.2793    0.0000 C   0  0  1  0  0  0
   -1.8552   -0.0138    0.0000 C   0  0
   -1.1414    1.2241    0.0000 O   0  0
    0.9931   -0.8724    0.0000 C   0  0  1  0  0  0
    1.7241    0.3483    0.0000 C   0  0
    1.0345    1.6000    0.0000 C   0  0
   -0.4103    1.6172    0.0000 O   0  0
   -1.8621   -0.8379    0.0000 C   0  0
    0.2655   -2.1069    0.0000 O   0  0
   -2.5724    0.4034    0.0000 C   0  0
    1.7069   -1.2862    0.0000 O   0  0
    1.7414    1.1724    0.0000 C   0  0
    1.0276    2.4310    0.0000 C   0  0
   -2.5793   -1.2552    0.0000 C   0  0
   -3.2931   -0.0069    0.0000 C   0  0
   -2.5793    1.2345    0.0000 O   0  0
    2.4207   -1.6965    0.0000 C   0  0  1  0  0  0
    2.4552    1.5966    0.0000 C   0  0
    1.7448    2.8483    0.0000 N   0  0
    0.3069    2.8448    0.0000 O   0  0
   -3.2966   -0.8345    0.0000 C   0  0
   -2.5897   -2.0828    0.0000 O   0  0
   -4.0103    0.4069    0.0000 C   0  0
    2.4172   -2.5241    0.0000 C   0  0  1  0  0  0
    3.1379   -1.2897    0.0000 O   0  0
    1.7414    3.6724    0.0000 C   0  0
   -4.0103   -1.2517    0.0000 C   0  0
   -4.7310   -0.0069    0.0000 C   0  0
    3.1276   -2.9379    0.0000 C   0  0  2  0  0  0
    1.7000   -2.9310    0.0000 O   0  0
    3.8483   -1.7069    0.0000 C   0  0  1  0  0  0
    2.4552    4.0897    0.0000 C   0  0
    1.0241    4.0862    0.0000 C   0  0
   -4.7310   -0.8345    0.0000 C   0  0
   -4.0172   -2.0828    0.0000 O   0  0
   -5.4517    0.4069    0.0000 O   0  0
    3.8448   -2.5310    0.0000 C   0  0  2  0  0  0
    3.1207   -3.7621    0.0000 O   0  0
    4.5586   -1.2862    0.0000 C   0  0
    3.1655    3.6759    0.0000 O   0  0
    2.4483    4.9138    0.0000 O   0  0
   -6.1690   -0.0034    0.0000 C   0  0
    4.5552   -2.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 24 18  1  6
 19 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 24 31  1  0
 24 32  1  0
 26 33  1  0
 28 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  1
 32 38  1  0
 33 39  1  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
 35 43  1  0
 36 44  1  0
 36 45  1  6
 38 46  1  6
 39 47  1  0
 39 48  2  0
 43 49  1  0
 44 50  1  6
  8 11  1  0
  9 15  2  0
 13 19  1  0
 22 28  2  0
 35 41  1  0
 38 44  1  0
M  END
> <Source_Id>
C06787

> <Synonyms>
Dexylosylbenanomicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dexylosylbenanomicin A

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c6cc(C)c(C(=O)NC(C)C(=O)O)c(O)c6c4c(O)c3C(=O)c2c1

> <MMDid>
4303

> <Molecular_Formula>
C34H33NO15

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
695.185024

$$$$

  SciTegic01210910582D

 59 65  0  0  1  0            999 V2000
    0.0345    1.0276    0.0000 C   0  0
   -0.6172    0.6621    0.0000 C   0  0
    0.6759    0.6414    0.0000 C   0  0
    0.0483    1.7759    0.0000 C   0  0
   -0.6310   -0.0897    0.0000 C   0  0
   -1.2655    1.0414    0.0000 C   0  0
    0.6690   -0.1069    0.0000 C   0  0  1  0  0  0
    1.3345    1.0035    0.0000 C   0  0
    0.7034    2.1414    0.0000 C   0  0
   -0.6069    2.1552    0.0000 O   0  0
   -1.2793   -0.4621    0.0000 C   0  0
    0.0138   -0.4759    0.0000 C   0  0  1  0  0  0
   -1.9207    0.6759    0.0000 C   0  0
   -1.2724    1.7966    0.0000 O   0  0
    1.3172   -0.4828    0.0000 O   0  0
    1.3483    1.7517    0.0000 C   0  0
    0.7000    2.8966    0.0000 C   0  0
   -1.9276   -0.0759    0.0000 C   0  0
    0.0069   -1.2276    0.0000 O   0  0
   -2.5724    1.0517    0.0000 C   0  0
    1.9655   -0.8586    0.0000 C   0  0  1  0  0  0
    1.9966    2.1379    0.0000 C   0  0
    1.3517    3.2724    0.0000 N   0  0
    0.0448    3.2690    0.0000 O   0  0
   -2.5793   -0.4552    0.0000 C   0  0
   -3.2276    0.6793    0.0000 C   0  0
   -2.5793    1.8069    0.0000 O   0  0
    1.9621   -1.6069    0.0000 C   0  0  1  0  0  0
    2.6172   -0.4862    0.0000 O   0  0
    1.3483    4.0241    0.0000 C   0  0
   -3.2310   -0.0724    0.0000 C   0  0
   -2.5862   -1.2069    0.0000 O   0  0
   -3.8759    1.0552    0.0000 C   0  0
    2.6103   -1.9862    0.0000 C   0  0  1  0  0  0
    1.3103   -1.9793    0.0000 O   0  0
    3.2621   -0.8621    0.0000 C   0  0  1  0  0  0
    1.9966    4.4034    0.0000 C   0  0
    0.6966    4.3966    0.0000 C   0  0
   -3.8759   -0.4517    0.0000 C   0  0
   -4.5310    0.6793    0.0000 C   0  0
    2.6000   -2.7310    0.0000 O   0  0
    3.2586   -1.6138    0.0000 C   0  0  2  0  0  0
    3.9069   -0.4828    0.0000 C   0  0
    2.6414    4.0276    0.0000 O   0  0
    1.9931    5.1517    0.0000 O   0  0
   -4.5310   -0.0724    0.0000 C   0  0
   -3.8828   -1.2069    0.0000 O   0  0
   -5.1862    1.0552    0.0000 O   0  0
    1.9517   -3.1034    0.0000 C   0  0  1  0  0  0
    3.9034   -1.9862    0.0000 O   0  0
   -5.8379    0.6828    0.0000 C   0  0
    1.9517   -3.8552    0.0000 C   0  0  1  0  0  0
    1.3000   -2.7276    0.0000 O   0  0
    1.3000   -4.2310    0.0000 C   0  0  2  0  0  0
    2.5966   -4.2276    0.0000 O   0  0
    0.6483   -3.1034    0.0000 C   0  0
    0.6483   -3.8552    0.0000 C   0  0  1  0  0  0
    1.2966   -4.9759    0.0000 O   0  0
   -0.0034   -4.2241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  6
  8 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 21 15  1  6
 16 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  1  0
 23 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  1  0
 30 37  1  0
 30 38  1  0
 31 39  1  0
 33 40  2  0
 34 41  1  6
 34 42  1  0
 36 43  1  6
 37 44  1  0
 37 45  2  0
 39 46  2  0
 39 47  1  0
 40 48  1  0
 49 41  1  1
 42 50  1  6
 48 51  1  0
 49 52  1  0
 49 53  1  0
 52 54  1  0
 52 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  1  1
 57 59  1  6
  7 12  1  0
  9 16  1  0
 13 18  2  0
 26 31  2  0
 36 42  1  0
 40 46  1  0
 56 57  1  0
M  END
> <Source_Id>
C06788

> <Synonyms>
Benanomicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benanomicin A

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c7cc(C)c(C(=O)NC(C)C(=O)O)c(O)c7c4c(O)c3C(=O)c2c1

> <MMDid>
4304

> <Molecular_Formula>
C39H41NO19

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.227284

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.4138   -0.0069    0.0000 C   0  0
    0.4207   -0.0069    0.0000 C   0  0
   -0.8345   -0.6897    0.0000 Cl  0  0
   -0.8310    0.7138    0.0000 Cl  0  0
    0.8310   -0.7276    0.0000 Cl  0  0
    0.8310    0.7172    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C06789
TETRACHLOROETHENE

> <Synonyms>
Tetrachloroethene
 Perchloroethylene
 PCE
tetrachloroethene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tetrachloroethene

> <Canonical_Smiles>
ClC(=C(Cl)Cl)Cl

> <MMDid>
4305

> <Molecular_Formula>
C2Cl4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.87541084

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.2517    0.1379    0.0000 C   0  0
    0.5862    0.1379    0.0000 C   0  0
   -0.6724   -0.5483    0.0000 Cl  0  0
   -0.6690    0.8621    0.0000 Cl  0  0
    1.0035   -0.5862    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
M  END
> <Source_Id>
C06790
TRICHLOROETHENE
C06790

> <Synonyms>
Trichloroethene
 Trichloroethylene
 TCE
trichloroethene
Trichloroethene

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Trichloroethene

> <Canonical_Smiles>
ClC=C(Cl)Cl

> <MMDid>
4306

> <Molecular_Formula>
C2HCl3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.91438313

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.4138    0.0000    0.0000 C   0  0
    0.4138    0.0000    0.0000 C   0  0
   -0.8276    0.7138    0.0000 Cl  0  0
    0.8276   -0.7138    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C06791

> <Synonyms>
trans-1,2-Dichloroethene
 trans-Acetylene dichloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-1,2-Dichloroethene

> <Canonical_Smiles>
Cl\C=C\Cl

> <MMDid>
4307

> <Molecular_Formula>
C2H2Cl2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.95335542

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.4172    0.3517    0.0000 C   0  0
    0.4207    0.3517    0.0000 C   0  0
   -0.8379   -0.3345    0.0000 Cl  0  0
    0.8345   -0.3724    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C06792

> <Synonyms>
cis-1,2-Dichloroethene
 cis-Acetylene dichloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dichloroethene

> <Canonical_Smiles>
Cl\C=C/Cl

> <MMDid>
4308

> <Molecular_Formula>
C2H2Cl2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.95335542

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.1379    0.2379    0.0000 C   0  0
   -0.6897    0.2379    0.0000 C   0  0
    0.5517   -0.4759    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
M  END
> <Source_Id>
C06793
VINYL-CHLORIDE

> <Synonyms>
Vinyl chloride
 Chloroethylene
vinyl-chloride

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Vinyl chloride

> <Canonical_Smiles>
ClC=C

> <MMDid>
4309

> <Molecular_Formula>
C2H3Cl

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
61.99232771

$$$$

  SciTegic01210910582D

 32 37  0  0  1  0            999 V2000
   -1.2931   -0.4276    0.0000 C   0  0
   -1.2931    0.3379    0.0000 C   0  0
   -1.9690   -0.8276    0.0000 C   0  0  2  0  0  0
   -0.6172   -0.8276    0.0000 C   0  0
   -1.9828    0.7172    0.0000 C   0  0  1  0  0  0
   -0.6172    0.7172    0.0000 C   0  0
   -2.6552   -0.4276    0.0000 C   0  0  1  0  0  0
   -3.5931   -0.8379    0.0000 C   0  0  2  0  0  0
   -1.9655   -1.6138    0.0000 O   0  0
    0.0552   -0.4276    0.0000 C   0  0
   -0.6172   -1.6035    0.0000 O   0  0
   -2.6552    0.3379    0.0000 C   0  0
   -3.5931    0.7414    0.0000 O   0  0
    0.0552    0.3379    0.0000 C   0  0
   -0.6172    1.4552    0.0000 O   0  0
   -1.9724   -0.0310    0.0000 O   0  0
   -4.1241   -1.3621    0.0000 C   0  0
    0.7207   -0.8241    0.0000 C   0  0
    0.7207    0.7138    0.0000 C   0  0
    1.3897   -0.4276    0.0000 C   0  0
    0.7207   -1.6035    0.0000 O   0  0
    1.3897    0.3379    0.0000 C   0  0
    0.7207    1.4552    0.0000 O   0  0
    2.0621   -0.8379    0.0000 C   0  0
    2.0517    0.7172    0.0000 C   0  0  1  0  0  0
    2.7379   -0.4276    0.0000 O   0  0
    2.0621   -1.6035    0.0000 C   0  0
    2.7379    0.3379    0.0000 C   0  0  1  0  0  0
    2.2379    1.4724    0.0000 O   0  0
    3.3310    0.8517    0.0000 C   0  0
    3.1034    1.4724    0.0000 C   0  0
    3.4690    2.1207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  6
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  6
  8 17  1  1
 10 18  1  0
 14 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  1  6
 28 30  1  6
 29 31  1  0
 31 32  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 20 22  2  0
 26 28  1  0
 30 31  1  0
M  END
> <Source_Id>
C06799

> <Synonyms>
Granaticin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Granaticin

> <Canonical_Smiles>
CC1O[C@H]2CC(=O)O[C@H]2C3=C1C(=O)c4c(O)c5c([C@H]6C[C@@H](O)[C@]5(O)[C@@H](C)O6)c(O)c4C3=O

> <MMDid>
4310

> <Molecular_Formula>
C22H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.10565

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
   -0.9276   -0.3207    0.0000 C   0  0
   -0.2138    0.0897    0.0000 C   0  0
   -1.7103   -0.0586    0.0000 C   0  0
   -0.9310   -1.1483    0.0000 C   0  0
    0.4966   -0.3241    0.0000 C   0  0
   -0.2103    0.9138    0.0000 O   0  0
   -2.2000   -0.7310    0.0000 C   0  0
   -2.1966    0.6172    0.0000 C   0  0
   -0.2138   -1.5586    0.0000 C   0  0
   -1.7172   -1.4000    0.0000 O   0  0
    1.2138    0.0828    0.0000 C   0  0
    0.4966   -1.1483    0.0000 C   0  0
    0.5069    1.3207    0.0000 C   0  0
   -2.9897   -0.4690    0.0000 O   0  0
   -2.9862    0.3621    0.0000 C   0  0
    1.2172    0.9069    0.0000 C   0  0
    1.9931   -0.1759    0.0000 C   0  0
    1.2138   -1.5586    0.0000 O   0  0
    0.5000    2.1483    0.0000 O   0  0
    2.0000    1.1552    0.0000 C   0  0
    2.4793    0.4897    0.0000 C   0  0
    1.9241   -1.1379    0.0000 C   0  0
    2.2586    1.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  2  0
  7 10  1  0
  9 12  2  0
 13 16  1  0
 14 15  1  0
 20 21  1  0
M  END
> <Source_Id>
C06800
CPD-4592
LMPK10000006

> <Synonyms>
Aflatoxin B1
aflatoxin B1
LMPK10000006

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aflatoxin B1

> <Canonical_Smiles>
COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14

> <MMDid>
4311

> <Molecular_Formula>
C17H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06339

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
    5.6667   -5.0208    0.0000 C   0  0
    5.6667   -5.8500    0.0000 C   0  0
    6.3870   -6.2667    0.0000 C   0  0
    6.3870   -4.6083    0.0000 C   0  0  2  0  0  0
    7.1032   -5.0208    0.0000 C   0  0  1  0  0  0
    7.0997   -5.8500    0.0000 C   0  0  2  0  0  0
    7.8166   -6.2697    0.0000 C   0  0
    7.8236   -4.6114    0.0000 C   0  0
    8.5404   -5.0269    0.0000 C   0  0
    8.5330   -5.8539    0.0000 C   0  0
    9.2460   -6.2760    0.0000 C   0  0
    9.2609   -4.6219    0.0000 C   0  0
    9.9698   -5.0398    0.0000 C   0  0
    9.9579   -5.8666    0.0000 C   0  0
   10.6686   -6.2924    0.0000 C   0  0
   10.6923   -4.6388    0.0000 C   0  0
   11.4029   -5.0604    0.0000 C   0  0
   11.3872   -5.8829    0.0000 C   0  0
   12.0923   -6.3098    0.0000 C   0  0
   12.8130   -5.9142    0.0000 O   0  0
   12.1236   -4.6647    0.0000 O   0  0
    6.3889   -7.0958    0.0000 O   0  0
    6.3880   -3.7792    0.0000 O   0  0
    7.0958   -4.1917    0.0000 O   0  0
    7.0917   -6.6750    0.0000 O   0  0
    4.9482   -4.6079    0.0000 O   0  0
    7.8271   -3.7823    0.0000 O   0  0
    7.8150   -7.0988    0.0000 O   0  0
    9.2398   -7.1051    0.0000 O   0  0
   10.6595   -7.1214    0.0000 C   0  0
   12.0765   -7.1388    0.0000 O   0  0
   13.5236   -6.3403    0.0000 C   0  0
    4.2335   -5.0201    0.0000 C   0  0
   12.1393   -3.8357    0.0000 C   0  0
 16 13  1  0
  7 10  1  0
  9  8  1  0
  8  5  1  0
  5  4  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 17  1  0
  1  2  2  0
  3 22  2  0
  9 10  2  0
  4 23  1  1
 10 11  1  0
  5 24  1  1
 11 14  2  0
  6 25  1  1
 13 12  2  0
  1 26  1  0
 12  9  1  0
  2  3  1  0
  8 27  2  0
  3  6  1  0
  7 28  2  0
  5  6  1  0
 11 29  1  0
  6  7  1  0
 15 30  1  0
 13 14  1  0
 14 15  1  0
 19 31  2  0
 20 32  1  0
 15 18  2  0
 26 33  1  0
 17 16  2  0
 21 34  1  0
M  END
> <Source_Id>
C06801

> <Synonyms>
Tetracenomycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin C

> <Canonical_Smiles>
COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC

> <MMDid>
4312

> <Molecular_Formula>
C23H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.100565

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
   25.9409  -15.9600    0.0000 C   0  0  1  0  0  0
   26.6207  -14.7513    0.0000 C   0  0  2  0  0  0
   24.4740  -15.9788    0.0000 O   0  0
   26.6459  -17.1623    0.0000 C   0  0  1  0  0  0
   28.0246  -14.7387    0.0000 O   0  0
   25.9031  -13.5427    0.0000 C   0  0
   23.0765  -15.9914    0.0000 C   0  0  2  0  0  0
   28.0434  -17.1561    0.0000 C   0  0  2  0  0  0
   25.9535  -18.3837    0.0000 O   0  0
   28.7422  -15.9412    0.0000 C   0  0  1  0  0  0
   26.6081  -12.3214    0.0000 O   0  0
   22.3778  -17.2065    0.0000 C   0  0  1  0  0  0
   22.3589  -14.7891    0.0000 O   0  0
   28.7485  -18.3585    0.0000 O   0  0
   30.1397  -15.9222    0.0000 O   0  0
   20.9802  -17.2191    0.0000 C   0  0  2  0  0  0
   23.0829  -18.4151    0.0000 O   0  0
   20.9550  -14.8017    0.0000 C   0  0  1  0  0  0
   31.5812  -15.8908    0.0000 C   0  0  2  0  0  0
   20.2751  -16.0166    0.0000 C   0  0  1  0  0  0
   20.2877  -18.4466    0.0000 O   0  0
   20.2373  -13.5929    0.0000 C   0  0
   32.2739  -14.6759    0.0000 C   0  0  2  0  0  0
   32.2801  -17.0931    0.0000 C   0  0  1  0  0  0
   18.9784  -16.0860    0.0000 N   0  0
   33.6713  -14.6695    0.0000 O   0  0
   31.5560  -13.4608    0.0000 C   0  0
   33.6839  -17.0806    0.0000 C   0  0  2  0  0  0
   31.6002  -18.3081    0.0000 O   0  0
   17.5809  -16.0986    0.0000 C   0  0  1  0  0  0
   34.3889  -15.8656    0.0000 C   0  0  2  0  0  0
   32.2487  -12.2522    0.0000 O   0  0
   34.3951  -18.2893    0.0000 O   0  0
   16.8695  -14.8898    0.0000 C   0  0
   16.8821  -17.3835    0.0000 C   0  0  1  0  0  0
   35.7864  -15.8592    0.0000 O   0  0
   15.4658  -14.9024    0.0000 C   0  0
   15.4784  -17.3323    0.0000 C   0  0  2  0  0  0
   17.5871  -18.5220    0.0000 O   0  0
   14.7731  -16.1300    0.0000 C   0  0  1  0  0  0
   14.7479  -13.6937    0.0000 C   0  0
   14.7857  -18.5472    0.0000 O   0  0
   13.3756  -16.1112    0.0000 O   0  0
   15.4342  -12.4788    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  6
 10 15  1  6
 12 16  1  0
 12 17  1  6
 13 18  1  0
 19 15  1  6
 16 20  1  0
 16 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 23 26  1  0
 23 27  1  1
 24 28  1  0
 24 29  1  1
 30 25  1  6
 26 31  1  0
 27 32  1  0
 28 33  1  6
 30 34  1  0
 30 35  1  0
 31 36  1  1
 34 37  2  0
 35 38  1  0
 35 39  1  6
 37 40  1  0
 37 41  1  0
 38 42  1  1
 40 43  1  1
 41 44  1  0
  8 10  1  0
 18 20  1  0
 28 31  1  0
 38 40  1  0
M  END
> <Source_Id>
C06802
DB00284

> <Synonyms>
Acarbose
Acarbose

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acarbose

> <Canonical_Smiles>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@H](O)[C@H](O)[C@H]4O

> <MMDid>
4313

> <Molecular_Formula>
C25H43NO18

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.248019

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   20.9300  -14.8400    0.0000 C   0  0
   19.7400  -15.5400    0.0000 C   0  0
   22.1200  -15.4700    0.0000 C   0  0
   20.9300  -13.4400    0.0000 O   0  0
   19.7400  -16.9400    0.0000 C   0  0
   18.5500  -14.8400    0.0000 C   0  0
   22.1200  -16.8700    0.0000 C   0  0
   22.1200  -12.6700    0.0000 C   0  0
   20.9300  -17.6400    0.0000 C   0  0
   17.2900  -15.5400    0.0000 C   0  0
   18.5500  -13.4400    0.0000 O   0  0
   23.3100  -13.3700    0.0000 C   0  0
   20.9300  -19.0400    0.0000 N   0  0
   24.5000  -12.6700    0.0000 C   0  0
   23.3100  -14.7700    0.0000 O   0  0
   19.7400  -19.7400    0.0000 C   0  0
   25.7600  -13.3700    0.0000 N   0  0
   18.5500  -19.0400    0.0000 C   0  0
   19.7400  -21.1400    0.0000 O   0  0
   26.9500  -12.6000    0.0000 C   0  0
   17.3600  -19.7400    0.0000 C   0  0
   28.1400  -13.3000    0.0000 C   0  0
   26.9500  -11.2000    0.0000 C   0  0
   16.1000  -19.1100    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
  7  9  2  0
M  END
> <Source_Id>
C06803
DB01193

> <Synonyms>
Acebutolol
Acebutolol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acebutolol

> <Canonical_Smiles>
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C

> <MMDid>
4314

> <Molecular_Formula>
C18H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.204908

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   21.1806  -16.6437    0.0000 C   0  0
   21.1806  -18.0466    0.0000 C   0  0
   19.9699  -15.9511    0.0000 C   0  0
   22.3914  -15.9511    0.0000 N   0  0
   19.9699  -18.7509    0.0000 C   0  0
   18.7534  -16.6437    0.0000 C   0  0
   23.6080  -16.6496    0.0000 C   0  0
   18.7534  -18.0466    0.0000 C   0  0
   24.8186  -15.9511    0.0000 C   0  0
   23.6020  -18.0466    0.0000 O   0  0
   17.5425  -18.7509    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C06804
HMDB01859
CPD-7669
DB00316

> <Synonyms>
Acetaminophen
Acetaminophen
acetaminophen
Acetaminophen

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Acetaminophen

> <Canonical_Smiles>
CC(=O)Nc1ccc(O)cc1

> <MMDid>
4315

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   19.6602  -17.3655    0.0000 C   0  0
   20.7952  -16.5406    0.0000 S   0  0
   20.0991  -18.6934    0.0000 N   0  0
   18.2620  -17.3595    0.0000 S   0  0
   21.9303  -17.3655    0.0000 C   0  0
   21.4973  -18.6934    0.0000 N   0  0
   18.2503  -18.7579    0.0000 N   0  0
   18.2503  -15.9613    0.0000 O   0  0
   16.8579  -17.3595    0.0000 O   0  0
   23.1354  -16.6517    0.0000 N   0  0
   24.3464  -17.3538    0.0000 C   0  0
   25.5574  -16.6459    0.0000 C   0  0
   24.3464  -18.7519    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5  6  2  0
M  END
> <Source_Id>
C06805
DB00819

> <Synonyms>
Acetazolamide
Acetazolamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acetazolamide

> <Canonical_Smiles>
CC(=O)Nc1nnc(s1)S(=O)(=O)N

> <MMDid>
4316

> <Molecular_Formula>
C4H6N4O3S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.988133

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   23.1211  -17.8252    0.0000 C   0  0
   23.1211  -19.2313    0.0000 C   0  0
   24.3387  -19.9343    0.0000 C   0  0
   25.5564  -19.2313    0.0000 C   0  0
   25.5564  -17.8252    0.0000 C   0  0
   24.3387  -17.1222    0.0000 C   0  0
   26.7928  -17.1112    0.0000 S   0  0
   28.0032  -17.8099    0.0000 N   0  0
   21.9034  -19.9343    0.0000 C   0  0
   20.7028  -19.2409    0.0000 C   0  0
   21.9033  -21.3401    0.0000 O   0  0
   29.1906  -17.1241    0.0000 C   0  0
   30.3897  -17.8164    0.0000 N   0  0
   29.1906  -15.7164    0.0000 O   0  0
   31.5828  -17.1274    0.0000 C   0  0
   32.7790  -17.8181    0.0000 C   0  0
   33.9967  -17.1151    0.0000 C   0  0
   33.9967  -15.7091    0.0000 C   0  0
   32.8005  -15.0184    0.0000 C   0  0
   31.5829  -15.7214    0.0000 C   0  0
   27.7871  -16.1169    0.0000 O   0  0
   25.7987  -16.1169    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
  7 21  2  0
  7 22  2  0
M  END
> <Source_Id>
C06806
DB00414

> <Synonyms>
Acetohexamide
Acetohexamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acetohexamide

> <Canonical_Smiles>
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2

> <MMDid>
4317

> <Molecular_Formula>
C15H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.114379

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   20.2064  -19.8627    0.0000 C   0  0
   19.0103  -19.1917    0.0000 N   0  0
   20.2531  -21.2687    0.0000 C   0  0
   21.4025  -19.1275    0.0000 C   0  0
   17.8143  -19.9094    0.0000 C   0  0
   19.0511  -21.9806    0.0000 S   0  0
   21.4842  -21.9281    0.0000 C   0  0
   22.6276  -19.7926    0.0000 C   0  0
   17.7619  -21.3038    0.0000 C   0  0
   16.5832  -19.2267    0.0000 C   0  0
   22.6043  -21.1929    0.0000 C   0  0
   16.6299  -22.0273    0.0000 C   0  0
   15.3814  -19.9444    0.0000 C   0  0
   23.8414  -21.8523    0.0000 C   0  0
   15.4047  -21.3505    0.0000 C   0  0
   25.0374  -21.1171    0.0000 C   0  0
   23.8879  -23.2524    0.0000 O   0  0
   19.0595  -17.7809    0.0000 C   0  0
   20.2474  -17.0714    0.0000 C   0  0
   20.2300  -15.6800    0.0000 C   0  0
   21.4336  -14.9649    0.0000 N   0  0
   22.6507  -15.6475    0.0000 C   0  0
   23.8543  -14.9324    0.0000 C   0  0
   23.8368  -13.5325    0.0000 N   0  0
   22.6197  -12.8499    0.0000 C   0  0
   21.4161  -13.5650    0.0000 C   0  0
   25.0824  -12.8100    0.0000 C   0  0
   26.2949  -13.5100    0.0000 C   0  0
   27.5073  -12.8100    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 14 16  1  0
 14 17  2  0
  6  9  1  0
  8 11  1  0
 13 15  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C06807
DB01063

> <Synonyms>
Acetophenazine
Acetophenazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acetophenazine

> <Canonical_Smiles>
CC(=O)c1ccc2N(CCCN3CCN(CCO)CC3)c4ccccc4Sc2c1

> <MMDid>
4318

> <Molecular_Formula>
C23H29N3O2S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.198048

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   20.5847  -17.0100    0.0000 C   0  0
   21.7951  -16.3083    0.0000 N   0  0
   19.3742  -16.3083    0.0000 C   0  0
   20.5847  -18.4075    0.0000 O   0  0
   23.0114  -17.0100    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C06808
DB00551

> <Synonyms>
Acetohydroxamic acid
Acetohydroxamic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acetohydroxamic acid

> <Canonical_Smiles>
CC(=O)NO

> <MMDid>
4319

> <Molecular_Formula>
C2H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.032029

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   20.6386  -17.3659    0.0000 C   0  0
   21.8510  -16.6605    0.0000 N   0  0
   19.4319  -16.6605    0.0000 C   0  0
   20.6328  -18.7650    0.0000 C   0  0
   23.0636  -17.3659    0.0000 C   0  0
   18.2136  -17.3543    0.0000 O   0  0
   19.4262  -15.2557    0.0000 O   0  0
   19.4203  -19.4528    0.0000 S   0  0
   24.2702  -16.6605    0.0000 C   0  0
   23.0519  -18.7650    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C06809
CPD1G-185

> <Synonyms>
Acetylcysteine
mercapturate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acetylcysteine

> <Canonical_Smiles>
CC(=O)NC(CS)C(=O)O

> <MMDid>
4320

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   19.1370  -17.2918    0.0000 O   0  0
   20.3497  -16.5917    0.0000 C   0  0
   21.5623  -17.2918    0.0000 C   0  0
   22.7750  -16.5917    0.0000 O   0  0
   23.9877  -17.2918    0.0000 C   0  0
   25.2004  -16.5917    0.0000 N   0  0
   26.4131  -17.2918    0.0000 C   0  0
   27.4538  -16.3548    0.0000 C   0  0
   26.8842  -15.0755    0.0000 N   0  0
   25.4915  -15.2219    0.0000 C   0  0
   26.7043  -18.6614    0.0000 N   0  0
   28.0360  -19.0942    0.0000 C   0  0
   29.0766  -18.1572    0.0000 N   0  0
   28.7854  -16.7875    0.0000 C   0  0
   29.8141  -15.8613    0.0000 O   0  0
   28.3298  -20.4746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 14 15  2  0
 12 16  1  0
M  END
> <Source_Id>
C06810

> <Synonyms>
Acyclovir
 Aciclovir

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acyclovir

> <Canonical_Smiles>
NC1=Nc2c(ncn2COCCO)C(=O)N1

> <MMDid>
4321

> <Molecular_Formula>
C8H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.08619

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   37.3927  -17.7169    0.0000 C   0  0  1  0  0  0
   36.1929  -17.0213    0.0000 C   0  0  2  0  0  0
   38.6098  -17.0213    0.0000 O   0  0
   37.3927  -19.1079    0.0000 C   0  0  1  0  0  0
   34.9873  -17.7169    0.0000 N   0  0
   36.1813  -15.3522    0.0000 C   0  0  1  0  0  0
   39.8096  -17.7169    0.0000 C   0  0  1  0  0  0
   38.6098  -19.8035    0.0000 C   0  0  1  0  0  0
   36.1929  -19.8092    0.0000 O   0  0
   33.7761  -17.0272    0.0000 C   0  0
   37.3754  -14.6450    0.0000 C   0  0
   34.9698  -14.6625    0.0000 O   0  0
   39.8096  -19.1079    0.0000 C   0  0  1  0  0  0
   41.0211  -17.0213    0.0000 S   0  0
   38.6098  -21.2062    0.0000 O   0  0
   32.5646  -17.7169    0.0000 C   0  0  2  0  0  0
   33.7761  -15.6361    0.0000 O   0  0
   41.0211  -19.8035    0.0000 O   0  0
   42.2267  -17.7169    0.0000 C   0  0
   32.9935  -19.0327    0.0000 C   0  0
   31.1851  -17.7169    0.0000 N   0  0
   31.8747  -19.8440    0.0000 C   0  0  2  0  0  0
   30.7620  -19.0327    0.0000 C   0  0
   30.3678  -16.5982    0.0000 C   0  0
   31.8747  -21.2294    0.0000 C   0  0
   30.6693  -21.9134    0.0000 C   0  0
   29.4637  -21.2178    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  7 14  1  6
  8 15  1  1
 16 10  1  6
 10 17  2  0
 13 18  1  6
 14 19  1  0
 16 20  1  0
 16 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
  8 13  1  0
 22 23  1  0
M  END
> <Source_Id>
C06812

> <Synonyms>
Lincomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lincomycin

> <Canonical_Smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <MMDid>
4322

> <Molecular_Formula>
C18H34N2O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.213759

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    5.0583  -11.9422    0.0000 C   0  0
    4.3411  -12.3526    0.0000 C   0  0
    5.7721  -12.3526    0.0000 C   0  0
    5.0583  -11.1181    0.0000 N   0  3
    4.3411  -13.1802    0.0000 C   0  0
    5.7721  -13.1802    0.0000 C   0  0
    5.7755  -10.7043    0.0000 O   0  5
    4.3445  -10.7043    0.0000 O   0  0
    5.0583  -13.5905    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  CHG  2   4   1   7  -1
M  END
> <Source_Id>
C06813

> <Synonyms>
Nitrobenzene
 Nitrobenzol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitrobenzene

> <Canonical_Smiles>
[O-][N+](=O)c1ccccc1

> <MMDid>
4323

> <Molecular_Formula>
C6H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.032029

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    0.9069   -0.3517    0.0000 C   0  0  1  0  0  0
    0.1931    0.0552    0.0000 C   0  0  1  0  0  0
    1.6172    0.0621    0.0000 C   0  0  2  0  0  0
    0.9069   -1.1759    0.0000 O   0  0
   -0.5172   -0.3552    0.0000 C   0  0
    0.1931    0.8828    0.0000 O   0  0
    2.3310   -0.3483    0.0000 C   0  0
    1.6172    0.8862    0.0000 O   0  0
   -1.2310    0.0517    0.0000 O   0  0
    3.0448    0.0655    0.0000 O   0  0
   -2.0552    0.0552    0.0000 P   0  0
   -2.8828    0.0552    0.0000 O   0  0
   -2.0621   -0.7690    0.0000 O   0  0
   -2.0621    0.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  5  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C06814

> <Synonyms>
D-Xylose-5-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Xylose-5-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@H](O)[C@@H](O)C=O

> <MMDid>
4324

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   27.8918  -16.7954    0.0000 C   0  0
   27.0400  -15.7011    0.0000 C   0  0
   27.3569  -14.3464    0.0000 C   0  0
   28.6052  -13.7555    0.0000 N   0  0
   29.2915  -16.8031    0.0000 N   0  0
   29.8607  -14.3595    0.0000 C   0  0
   30.1627  -15.7185    0.0000 C   0  0
   26.3425  -13.3948    0.0000 C   0  0
   25.0114  -13.7976    0.0000 C   0  0
   24.6944  -15.1523    0.0000 C   0  0
   25.7088  -16.1037    0.0000 C   0  0
   27.2653  -18.0670    0.0000 C   0  0
   25.8478  -18.0902    0.0000 C   0  0
   25.2326  -19.4073    0.0000 C   0  0
   26.0054  -20.5636    0.0000 C   0  0
   27.4249  -20.6102    0.0000 C   0  0
   28.0380  -19.2235    0.0000 C   0  0
   30.8232  -13.3521    0.0000 N   0  0
   30.1625  -12.1254    0.0000 N   0  0
   28.7916  -12.3747    0.0000 C   0  0
   27.7850  -11.4129    0.0000 C   0  0
   23.3525  -15.5583    0.0000 Cl  0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
  4 20  1  0
 20 21  1  0
 10 22  1  0
M  END
> <Source_Id>
C06817
D00225
DB00404

> <Synonyms>
Alprazolam
Alprazolam (JP15/USP/INN)
 Xanax (TN)
Alprazolam

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Alprazolam

> <Canonical_Smiles>
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12

> <MMDid>
4325

> <Molecular_Formula>
C17H13ClN4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.08287371

$$$$

  SciTegic01210910582D

 11 13  0  0  0  0            999 V2000
   26.1043  -16.1172    0.0000 C   0  0
   25.0598  -16.7182    0.0000 C   0  0
   25.4859  -17.5816    0.0000 C   0  0
   27.1485  -16.7182    0.0000 C   0  0
   26.1100  -14.9038    0.0000 N   0  0
   25.0598  -17.9200    0.0000 C   0  0
   25.4859  -18.6959    0.0000 C   0  0
   27.1485  -17.9200    0.0000 C   0  0
   23.7763  -19.1628    0.0000 C   0  0
   26.1043  -18.5268    0.0000 C   0  0
   26.6410  -19.7695    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C06818
D07441
DB00915

> <Synonyms>
Amantadine
Amantadine (INN)
Amantadine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Amantadine

> <Canonical_Smiles>
NC12CC3CC(CC(C3)C1)C2

> <MMDid>
4326

> <Molecular_Formula>
C10H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.136099

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.6989  -17.4312    0.0000 S   0  0
   23.9007  -18.1252    0.0000 C   0  0
   21.3164  -17.4136    0.0000 P   0  0
   25.0964  -17.4312    0.0000 C   0  0
   19.9337  -17.4136    0.0000 O   0  0
   26.2865  -18.1252    0.0000 N   0  0
   27.4941  -17.4312    0.0000 C   0  0
   28.6900  -18.1252    0.0000 C   0  0
   29.8799  -17.4312    0.0000 C   0  0
   31.0816  -18.1252    0.0000 N   0  0
   21.3256  -16.0302    0.0000 O   0  0
   21.3164  -18.8136    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  2  0
  3 12  1  0
M  END
> <Source_Id>
C06819
DB01143

> <Synonyms>
Amifostine
Amifostine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Amifostine

> <Canonical_Smiles>
NCCCNCCSP(=O)(O)O

> <MMDid>
4327

> <Molecular_Formula>
C5H15N2O3PS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.054101

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
   20.6561  -20.1010    0.0000 C   0  0  2  0  0  0
   20.6561  -21.5019    0.0000 C   0  0  2  0  0  0
   21.8469  -22.2024    0.0000 C   0  0  1  0  0  0
   23.1077  -21.5019    0.0000 C   0  0  2  0  0  0
   23.1077  -20.1010    0.0000 C   0  0  2  0  0  0
   21.8469  -19.4006    0.0000 O   0  0
   24.2985  -19.4006    0.0000 O   0  0
   25.4893  -18.7001    0.0000 C   0  0  1  0  0  0
   26.6800  -19.4006    0.0000 C   0  0  1  0  0  0
   27.9409  -18.7001    0.0000 C   0  0
   27.9409  -17.2992    0.0000 C   0  0  1  0  0  0
   26.6800  -16.5988    0.0000 C   0  0  2  0  0  0
   25.4893  -17.2992    0.0000 C   0  0  2  0  0  0
   26.6800  -15.1978    0.0000 O   0  0
   27.8708  -14.4974    0.0000 C   0  0  1  0  0  0
   19.4653  -19.4006    0.0000 C   0  0
   18.2746  -20.1010    0.0000 O   0  0
   19.4653  -22.2024    0.0000 O   0  0
   21.8469  -23.6033    0.0000 N   0  0
   24.2985  -22.2024    0.0000 O   0  0
   26.6800  -20.8015    0.0000 N   0  0
   27.8708  -21.5019    0.0000 C   0  0
   29.1316  -20.8015    0.0000 C   0  0  2  0  0  0
   30.3224  -21.5019    0.0000 C   0  0
   31.5132  -20.8015    0.0000 C   0  0
   32.7740  -21.5019    0.0000 N   0  0
   29.1316  -15.1978    0.0000 O   0  0
   30.3224  -14.4974    0.0000 C   0  0  1  0  0  0
   30.3224  -13.0965    0.0000 C   0  0  2  0  0  0
   29.0616  -12.3960    0.0000 C   0  0  1  0  0  0
   27.8708  -13.0965    0.0000 C   0  0  1  0  0  0
   31.5832  -15.1978    0.0000 C   0  0
   31.5832  -16.5988    0.0000 N   0  0
   31.5132  -12.3260    0.0000 O   0  0
   29.0616  -10.9951    0.0000 O   0  0
   26.6800  -12.3960    0.0000 O   0  0
   27.8708  -22.9029    0.0000 O   0  0
   29.1316  -19.4006    0.0000 O   0  0
   29.0616  -16.5988    0.0000 N   0  0
   24.2985  -16.5988    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 12 14  1  6
 15 14  1  6
  1 16  1  1
 16 17  1  0
  2 18  1  6
  3 19  1  1
  4 20  1  6
  9 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 31  1  0
 28 32  1  1
 32 33  1  0
 29 34  1  6
 30 35  1  1
 31 36  1  6
 22 37  2  0
 23 38  1  1
 11 39  1  1
 13 40  1  1
M  END
> <Source_Id>
C06820
DB00479

> <Synonyms>
Amikacin
Amikacin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Amikacin

> <Canonical_Smiles>
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O

> <MMDid>
4328

> <Molecular_Formula>
C22H43N5O13

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.28574

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   15.2600   -7.6300    0.0000 C   0  0
   15.2600   -9.0300    0.0000 C   0  0
   16.4724   -9.7300    0.0000 N   0  0
   17.6849   -9.0300    0.0000 C   0  0
   17.6849   -7.6300    0.0000 C   0  0
   16.4724   -6.9300    0.0000 N   0  0
   18.8973   -9.7300    0.0000 C   0  0
   20.1097   -9.0300    0.0000 N   0  0
   18.8973   -6.9300    0.0000 N   0  0
   21.3222   -9.7300    0.0000 C   0  0
   22.5346   -9.0300    0.0000 N   0  0
   14.0476   -6.9300    0.0000 N   0  0
   14.0476   -9.7300    0.0000 Cl  0  0
   21.3222  -11.1297    0.0000 N   0  0
   18.8973  -11.1300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  2 13  1  0
 10 14  2  0
  7 15  2  0
M  END
> <Source_Id>
C06821

> <Synonyms>
Amiloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amiloride

> <Canonical_Smiles>
NC(=N)NC(=O)c1nc(Cl)c(N)nc1N

> <MMDid>
4329

> <Molecular_Formula>
C6H8ClN7O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.04788571

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   13.8088  -15.2493    0.0000 C   0  0
   13.8088  -16.6208    0.0000 C   0  0
   14.9966  -17.3066    0.0000 C   0  0
   16.1844  -16.6208    0.0000 C   0  0
   16.1844  -15.2493    0.0000 C   0  0
   14.9966  -14.5635    0.0000 C   0  0
   17.3722  -17.3066    0.0000 O   0  0
   18.5600  -16.6208    0.0000 C   0  0
   18.5600  -15.2493    0.0000 C   0  0
   19.7479  -17.3066    0.0000 C   0  0
   20.9356  -16.6208    0.0000 C   0  0
   20.9356  -15.2493    0.0000 C   0  0
   19.7479  -14.5635    0.0000 C   0  0
   22.1234  -17.3066    0.0000 C   0  0
   23.3113  -16.6208    0.0000 C   0  0
   23.3113  -15.2493    0.0000 C   0  0
   22.1234  -14.5635    0.0000 C   0  0
   19.7479  -13.1922    0.0000 O   0  0
   19.7479  -18.6779    0.0000 C   0  0
   20.9560  -19.3757    0.0000 C   0  0
   20.9557  -20.7354    0.0000 C   0  0
   22.1234  -18.6781    0.0000 I   0  0
   24.5213  -14.5504    0.0000 I   0  0
   24.5213  -17.3197    0.0000 O   0  0
   25.7041  -16.6371    0.0000 C   0  0
   26.8613  -17.3055    0.0000 C   0  0
   28.0316  -16.6298    0.0000 N   0  0
   29.1951  -17.3018    0.0000 C   0  0
   28.0320  -15.2496    0.0000 C   0  0
   29.1992  -14.5757    0.0000 C   0  0
   30.3622  -16.6280    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 13 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 16 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 28 31  1  0
M  END
> <Source_Id>
C06823
D02910
DB01118

> <Synonyms>
Amiodarone
Amiodarone (USAN/INN)
Amiodarone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Amiodarone

> <Canonical_Smiles>
CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3

> <MMDid>
4330

> <Molecular_Formula>
C25H29I2NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.02368

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   22.3052  -18.3173    0.0000 C   0  0
   21.4608  -17.2047    0.0000 C   0  0
   21.7969  -15.8442    0.0000 C   0  0
   23.0614  -15.2645    0.0000 C   0  0
   23.7148  -18.3426    0.0000 C   0  0
   24.3183  -15.8885    0.0000 C   0  0
   24.6056  -17.2610    0.0000 C   0  0
   20.7870  -14.8731    0.0000 C   0  0
   19.4414  -15.2623    0.0000 C   0  0
   19.1053  -16.6228    0.0000 C   0  0
   20.1151  -17.5936    0.0000 C   0  0
   25.9404  -17.6993    0.0000 C   0  0
   26.9875  -16.7623    0.0000 C   0  0
   26.7004  -15.3898    0.0000 C   0  0
   25.3653  -14.9515    0.0000 C   0  0
   23.0131  -13.8858    0.0000 C   0  0
   24.2404  -13.2028    0.0000 C   0  0
   25.4120  -13.9042    0.0000 C   0  0
   26.6375  -13.2223    0.0000 N   0  0
   27.8756  -13.9629    0.0000 C   0  0
   26.6596  -11.8503    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C06824
D07448
DB00321

> <Synonyms>
Amitriptyline
Amitriptyline (INN)
 Laroxyl (TN)
Amitriptyline

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Amitriptyline

> <Canonical_Smiles>
CN(C)CCC=C1c2ccccc2CCc3ccccc13

> <MMDid>
4331

> <Molecular_Formula>
C20H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.183049

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   20.8600  -15.8900    0.0000 C   0  0
   22.0500  -15.1900    0.0000 C   0  0
   19.6700  -15.1900    0.0000 C   0  0
   20.8600  -18.2700    0.0000 C   0  0
   22.0500  -13.7900    0.0000 C   0  0
   23.2400  -15.8900    0.0000 C   0  0
   19.6700  -13.7900    0.0000 C   0  0
   18.4800  -15.8200    0.0000 C   0  0
   22.0500  -18.9700    0.0000 C   0  0
   19.6700  -18.9700    0.0000 C   0  0
   20.8600  -13.0900    0.0000 N   0  0
   23.2400  -13.0900    0.0000 C   0  0
   24.4300  -15.1900    0.0000 O   0  0
   23.2400  -17.2200    0.0000 O   0  0
   18.4800  -13.0900    0.0000 C   0  0
   17.2900  -15.1900    0.0000 O   0  0
   18.4800  -17.2200    0.0000 O   0  0
   22.0500  -20.3000    0.0000 C   0  0
   23.2400  -18.2700    0.0000 Cl  0  0
   19.6700  -20.3000    0.0000 C   0  0
   24.4300  -13.7900    0.0000 O   0  0
   25.6200  -15.8900    0.0000 C   0  0
   16.1000  -15.8200    0.0000 C   0  0
   20.8600  -21.0000    0.0000 C   0  0
   25.6200  -13.0900    0.0000 C   0  0
   26.8100  -15.1900    0.0000 C   0  0
   26.8100  -13.7900    0.0000 C   0  0
   28.0000  -13.0900    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  2  0
  9 18  2  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 13 22  1  0
 16 23  1  0
 18 24  1  0
 21 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  1  0
  7 11  1  0
 20 24  2  0
M  END
> <Source_Id>
C06825
HMDB05018
D07450
DB00381

> <Synonyms>
Amlodipine
Amlodipine
Amlodipine (INN)
 Norvasc (TN)
Amlodipine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Amlodipine

> <Canonical_Smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C

> <MMDid>
4332

> <Molecular_Formula>
C20H25ClN2O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.14520071

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   25.9451  -14.8660    0.0000 C   0  0  2  0  0  0
   25.9451  -16.2704    0.0000 C   0  0
   27.3495  -16.2704    0.0000 N   0  0
   27.3495  -14.8660    0.0000 C   0  0  2  0  0  0
   28.6836  -16.6916    0.0000 C   0  0  2  0  0  0
   29.5261  -15.5681    0.0000 C   0  0
   28.6836  -14.4446    0.0000 S   0  0
   30.5093  -16.5512    0.0000 C   0  0
   30.5093  -14.5850    0.0000 C   0  0
   29.1751  -18.0257    0.0000 C   0  0
   30.5794  -18.0257    0.0000 O   0  0
   28.3324  -19.1492    0.0000 O   0  0
   24.7514  -14.1638    0.0000 N   0  0
   23.5577  -14.8660    0.0000 C   0  0
   24.7514  -16.9725    0.0000 O   0  0
   23.5577  -16.2704    0.0000 O   0  0
   22.3386  -14.1687    0.0000 C   0  0  1  0  0  0
   21.1466  -14.8637    0.0000 C   0  0
   22.3386  -12.7679    0.0000 N   0  0
   19.9334  -14.1633    0.0000 C   0  0
   18.7203  -14.8637    0.0000 C   0  0
   18.7203  -16.2645    0.0000 C   0  0
   19.9334  -16.9649    0.0000 C   0  0
   21.1466  -16.2645    0.0000 C   0  0
   17.4981  -16.9703    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C06827
DB01060

> <Synonyms>
Amoxicillin
 Amoxicillin anhydrous
Amoxicillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Amoxicillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4333

> <Molecular_Formula>
C16H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.104543

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   24.3155  -18.7955    0.0000 C   0  0  1  0  0  0
   23.2909  -18.2481    0.0000 N   0  3
   25.7993  -18.7955    0.0000 C   0  0
   23.1674  -19.8201    0.0000 C   0  0
   24.1801  -19.8201    0.0000 C   0  0  1  0  0  0
   26.8121  -19.9260    0.0000 C   0  0  1  0  0  0
   23.1674  -21.1509    0.0000 C   0  0
   25.3990  -19.5198    0.0000 C   0  0
   27.4363  -21.0742    0.0000 O   0  0
   28.7492  -21.1029    0.0000 C   0  0
   29.4206  -19.9841    0.0000 C   0  0
   29.3735  -22.2510    0.0000 O   0  0
   30.7278  -19.9494    0.0000 C   0  0
   28.7964  -18.8417    0.0000 C   0  0
   31.4108  -18.8307    0.0000 C   0  0
   29.4794  -17.7230    0.0000 C   0  0
   32.7180  -18.8592    0.0000 C   0  0
   28.8495  -16.5747    0.0000 C   0  0
   22.2569  -17.2385    0.0000 C   0  0
   22.1630  -19.1164    0.0000 C   0  0
   23.7861  -15.8046    0.0000 Br  0  5
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  6
  6  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  5  7  1  0
  6  8  1  0
  2 19  1  0
  2 20  1  0
M  CHG  2   2   1  21  -1
M  END
> <Source_Id>
C06830
D00232

> <Synonyms>
Anisotropine methylbromide
 Methyloctatropine bromide
Methyloctatropine bromide (JAN)
 Anisotropine methylbromide (USAN)
 Octatropine methylbromide (INN)
 Valpin (TN)
 Valpin 50 (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Anisotropine methylbromide

> <Canonical_Smiles>
[Br-].CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C

> <MMDid>
4334

> <Molecular_Formula>
C17H32BrNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.1616416

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -0.7172   -0.1172    0.0000 C   0  0
   -0.7138    0.7103    0.0000 C   0  0
   -0.0034   -0.5345    0.0000 C   0  0
   -1.4310   -0.5310    0.0000 C   0  0
    0.0034    1.1241    0.0000 C   0  0
   -1.4310    1.1276    0.0000 C   0  0
    0.7138   -0.1207    0.0000 C   0  0
   -0.0034   -1.3621    0.0000 O   0  0
   -2.1517   -0.1172    0.0000 C   0  0
   -1.4310   -1.3586    0.0000 O   0  0
    0.7207    0.7034    0.0000 C   0  0
   -2.1517    0.7103    0.0000 C   0  0
    1.4276   -0.5414    0.0000 C   0  0
    1.4414    1.1138    0.0000 C   0  0
    2.1483   -0.1345    0.0000 C   0  0
    1.4207   -1.3690    0.0000 O   0  0
    2.1552    0.6931    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
  7 11  2  0
  9 12  1  0
 15 17  1  0
M  END
> <Source_Id>
C06831

> <Synonyms>
Anthralin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthralin

> <Canonical_Smiles>
Oc1cccc2cc3cccc(O)c3c(O)c12

> <MMDid>
4335

> <Molecular_Formula>
C14H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.062995

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   26.0280  -16.9480    0.0000 N   0  0
   27.1575  -17.7630    0.0000 C   0  0
   24.8984  -17.7689    0.0000 C   0  0
   26.0280  -15.5507    0.0000 C   0  0
   26.7383  -19.1021    0.0000 C   0  0
   28.5256  -17.4662    0.0000 C   0  0
   25.3293  -19.1021    0.0000 N   0  0
   23.6816  -17.0760    0.0000 N   0  0
   27.2389  -14.8461    0.0000 C   0  0
   27.6814  -20.1327    0.0000 C   0  0
   29.4747  -18.5083    0.0000 C   0  0
   22.4649  -17.7689    0.0000 C   0  0
   27.2389  -13.4431    0.0000 C   0  0
   28.4557  -15.5507    0.0000 C   0  0
   29.0497  -19.8357    0.0000 C   0  0
   22.4649  -19.1720    0.0000 C   0  0
   21.2597  -17.0760    0.0000 C   0  0
   28.4557  -12.7503    0.0000 C   0  0
   29.6668  -14.8461    0.0000 C   0  0
   21.2597  -19.8766    0.0000 C   0  0
   20.0429  -17.7689    0.0000 C   0  0
   29.6668  -13.4431    0.0000 C   0  0
   20.0429  -19.1720    0.0000 N   0  0
   30.8777  -12.7503    0.0000 F   0  0
   18.8435  -19.8939    0.0000 C   0  0
   17.6209  -19.2069    0.0000 C   0  0
   16.4215  -19.9232    0.0000 C   0  0
   16.4390  -21.3203    0.0000 C   0  0
   15.1989  -19.2302    0.0000 C   0  0
   15.2338  -22.0306    0.0000 C   0  0
   13.9996  -19.9463    0.0000 C   0  0
   14.0113  -21.3495    0.0000 C   0  0
   12.8061  -22.0539    0.0000 O   0  0
   11.5833  -21.3728    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
  5  7  1  0
 11 15  2  0
 19 22  1  0
 21 23  1  0
 31 32  1  0
M  END
> <Source_Id>
C06832
DB00637

> <Synonyms>
Astemizole
Astemizole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Astemizole

> <Canonical_Smiles>
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1

> <MMDid>
4336

> <Molecular_Formula>
C28H31FN4O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.2481892

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
   27.9715  -18.3988    0.0000 C   0  0
   26.6292  -18.3812    0.0000 C   0  0
   28.4091  -17.1323    0.0000 C   0  0
   28.7419  -19.4841    0.0000 C   0  0
   26.2383  -17.1031    0.0000 N   0  0
   25.8355  -19.4433    0.0000 C   0  0
   27.3296  -16.3269    0.0000 C   0  0
   29.6465  -16.3445    0.0000 C   0  0
   28.0766  -20.6514    0.0000 C   0  0
   30.0724  -19.4841    0.0000 C   0  0
   24.9893  -16.2103    0.0000 C   0  0
   26.5067  -20.6106    0.0000 C   0  0
   24.4933  -19.4491    0.0000 C   0  0
   27.3296  -14.6288    0.0000 C   0  0
   30.9478  -17.0215    0.0000 N   0  0
   29.6464  -15.1248    0.0000 O   0  0
   28.7419  -21.8069    0.0000 C   0  0
   30.7435  -20.6514    0.0000 C   0  0
   23.7638  -17.0156    0.0000 C   0  0
   25.8297  -21.7660    0.0000 C   0  0
   23.8222  -20.6106    0.0000 C   0  0
   28.8060  -13.7883    0.0000 C   0  0
   25.8589  -13.7826    0.0000 C   0  0
   32.1851  -16.2394    0.0000 C   0  0
   30.0782  -21.8069    0.0000 C   0  0
   22.4566  -16.3620    0.0000 C   0  0  2  0  0  0
   24.4992  -21.7660    0.0000 C   0  0
   32.1851  -14.9029    0.0000 C   0  0
   33.3522  -16.9105    0.0000 C   0  0
   21.2426  -17.1731    0.0000 C   0  0
   22.4390  -14.9556    0.0000 O   0  0
   23.8222  -22.9156    0.0000 F   0  0
   33.3522  -14.2319    0.0000 C   0  0
   34.5077  -16.2394    0.0000 C   0  0
   19.9881  -16.4087    0.0000 C   0  0  2  0  0  0
   34.5077  -14.9029    0.0000 C   0  0
   18.6924  -17.1147    0.0000 C   0  0
   20.0231  -14.9380    0.0000 O   0  0
   17.4495  -16.3503    0.0000 C   0  0
   16.1771  -17.0565    0.0000 O   0  0
   17.4260  -14.9205    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  2  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  2  0
 14 22  1  0
 14 23  1  0
 15 24  1  0
 17 25  1  0
 19 26  1  0
 20 27  2  0
 24 28  2  0
 24 29  1  0
 26 30  1  0
 26 31  1  6
 27 32  1  0
 28 33  1  0
 29 34  2  0
 30 35  1  0
 33 36  2  0
 35 37  1  0
 35 38  1  6
 37 39  1  0
 39 40  1  0
 39 41  2  0
  5  7  1  0
 18 25  2  0
 21 27  1  0
 34 36  1  0
M  END
> <Source_Id>
C06834
HMDB05006
DB01076

> <Synonyms>
Atorvastatin
Atorvastatin
Atorvastatin

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Atorvastatin

> <Canonical_Smiles>
CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)O

> <MMDid>
4337

> <Molecular_Formula>
C33H35FN2O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.2530012

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
    7.6761   -7.7299    0.0000 C   0  0  1  0  0  0
    6.4646   -8.3560    0.0000 C   0  0
    9.2388   -8.6954    0.0000 O   0  0
    7.7227   -6.4011    0.0000 C   0  0  2  0  0  0
    6.4645   -9.6787    0.0000 C   0  0  2  0  0  0
    5.6558   -7.3271    0.0000 C   0  0
   10.5909   -7.9287    0.0000 C   0  0  1  0  0  0
    6.9269   -5.8276    0.0000 C   0  0
    8.8877   -6.9572    0.0000 C   0  0
    8.8994   -5.6813    0.0000 O   0  0
    7.2019  -11.6043    0.0000 O   0  0
    5.3115  -10.3227    0.0000 C   0  0  2  0  0  0
   11.3166   -9.1695    0.0000 C   0  0  1  0  0  0
   11.3049   -6.6762    0.0000 O   0  0
    7.4069   -4.5632    0.0000 C   0  0  2  0  0  0
    8.8056  -12.3184    0.0000 C   0  0  1  0  0  0
    4.1876   -9.6261    0.0000 C   0  0
    5.2822  -11.6454    0.0000 C   0  0
   12.7507   -9.1578    0.0000 C   0  0  2  0  0  0
   10.6026  -10.4222    0.0000 O   0  0
   12.7447   -6.6762    0.0000 C   0  0  1  0  0  0
    6.6109   -3.7439    0.0000 C   0  0
    8.4254   -4.0074    0.0000 C   0  0
    8.8056  -13.7641    0.0000 C   0  0
   10.0466  -11.6043    0.0000 O   0  0
    4.2111   -8.3034    0.0000 O   0  0
    3.2334  -10.6036    0.0000 O   0  0
   13.4588   -7.9170    0.0000 C   0  0
   13.4705  -10.4045    0.0000 N   0  0
   13.4588   -5.4295    0.0000 C   0  0
    5.3936   -3.7029    0.0000 N   0  0
   10.0466  -14.4782    0.0000 C   0  0  2  0  0  0
   11.2931  -12.3184    0.0000 C   0  0  2  0  0  0
    3.0815   -7.6302    0.0000 C   0  0  1  0  0  0
   14.8344  -11.3118    0.0000 C   0  0
   14.7640   -9.7081    0.0000 C   0  0
    4.1705   -4.3292    0.0000 C   0  0  1  0  0  0
    5.4226   -2.3334    0.0000 C   0  0
   11.2931  -13.7641    0.0000 C   0  0  2  0  0  0
   10.0349  -15.8127    0.0000 O   0  0
   12.5340  -11.6043    0.0000 C   0  0
    3.0699   -6.3017    0.0000 C   0  0  1  0  0  0
    1.9227   -8.2508    0.0000 C   0  0
    4.2346   -5.6696    0.0000 C   0  0  2  0  0  0
    3.0816   -3.6502    0.0000 C   0  0
   12.5340  -14.4782    0.0000 O   0  0
   11.1879  -16.4916    0.0000 C   0  0
    1.7823   -6.8109    0.0000 C   0  0
    1.9227   -5.2130    0.0000 O   0  0
    1.8933   -9.5792    0.0000 C   0  0
    5.3818   -6.3426    0.0000 O   0  0
    8.8342  -15.1782    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  3  1  6
  4  8  1  0
  4  9  1  6
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 16 11  1  6
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  1  0
 15 23  1  6
 16 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  2  0
 19 28  1  0
 19 29  1  6
 21 30  1  6
 22 31  1  0
 24 32  1  0
 25 33  1  0
 26 34  1  0
 29 35  1  0
 29 36  1  0
 31 37  1  0
 31 38  1  0
 32 39  1  0
 32 40  1  6
 33 41  1  1
 34 42  1  0
 34 43  1  6
 37 44  1  0
 37 45  1  1
 39 46  1  6
 40 47  1  0
 42 48  1  6
 42 49  1  1
 43 50  1  0
 44 51  1  1
 21 28  1  0
 33 39  1  0
 42 44  1  0
 32 52  1  1
M  END
> <Source_Id>
C06838
LMPK04000013
DB00207

> <Synonyms>
Azithromycin
LMPK04000013
Azithromycin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Azithromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
4338

> <Molecular_Formula>
C38H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.508528

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   29.5417  -16.2759    0.0000 C   0  0  2  0  0  0
   29.5417  -17.6723    0.0000 C   0  0
   30.9381  -17.6723    0.0000 N   0  0
   30.9381  -16.2759    0.0000 C   0  0  2  0  0  0
   32.2648  -18.0912    0.0000 C   0  0  2  0  0  0
   33.1025  -16.9742    0.0000 C   0  0
   32.2648  -15.8571    0.0000 S   0  0
   34.0800  -17.9516    0.0000 C   0  0
   34.0800  -15.9966    0.0000 C   0  0
   32.7535  -19.4876    0.0000 C   0  0
   34.1497  -19.4876    0.0000 O   0  0
   31.9157  -20.6047    0.0000 O   0  0
   28.3548  -15.5778    0.0000 N   0  0
   27.1679  -16.2759    0.0000 C   0  0
   28.3548  -18.3705    0.0000 O   0  0
   27.1679  -17.6723    0.0000 O   0  0
   25.9112  -15.5778    0.0000 C   0  0  2  0  0  0
   25.9112  -14.1813    0.0000 C   0  0
   27.1679  -13.4832    0.0000 C   0  0
   27.1679  -12.0868    0.0000 C   0  0
   25.9112  -11.3886    0.0000 C   0  0
   24.7243  -12.0868    0.0000 C   0  0
   24.7243  -13.4832    0.0000 C   0  0
   24.7243  -16.2759    0.0000 N   0  0
   23.5374  -15.5778    0.0000 C   0  0
   22.2807  -16.2759    0.0000 N   0  0
   23.5374  -14.1813    0.0000 O   0  0
   21.1420  -15.4576    0.0000 C   0  0
   20.0055  -16.2906    0.0000 N   0  0
   20.4465  -17.6289    0.0000 C   0  0
   21.8555  -17.6230    0.0000 C   0  0
   21.1355  -14.0651    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 24 25  1  0
 25 26  1  0
 17 24  1  1
 25 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 28 32  2  0
M  END
> <Source_Id>
C06839

> <Synonyms>
Azlocillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azlocillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4339

> <Molecular_Formula>
C20H23N5O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.136906

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   26.6894  -15.7579    0.0000 C   0  0  2  0  0  0
   26.6608  -17.1332    0.0000 C   0  0
   28.0405  -17.1629    0.0000 N   0  0
   28.0702  -15.7833    0.0000 C   0  0  1  0  0  0
   29.0032  -18.1677    0.0000 S   0  0
   25.6600  -18.0914    0.0000 O   0  0
   29.9767  -19.1841    0.0000 O   0  5
   30.0218  -17.1918    0.0000 O   0  0
   27.9899  -19.1384    0.0000 O   0  0
   29.1053  -14.7923    0.0000 C   0  0
   20.6442  -14.6756    0.0000 S   0  0
   22.0517  -14.6756    0.0000 C   0  0
   22.4867  -13.3370    0.0000 C   0  0
   21.3480  -12.5096    0.0000 N   0  0
   20.2094  -13.3370    0.0000 C   0  0
   18.8019  -13.3370    0.0000 N   0  3
   23.8942  -13.3370    0.0000 C   0  0
   24.5954  -14.5516    0.0000 C   0  0
   24.5941  -12.1247    0.0000 N   0  0
   25.9927  -14.5515    0.0000 N   0  0
   23.8963  -15.7622    0.0000 O   0  0
   25.9927  -12.1247    0.0000 O   0  0
   26.6891  -10.9189    0.0000 C   0  0
   27.3929   -9.6999    0.0000 C   0  0
   27.9252  -11.6323    0.0000 C   0  0
   25.4874  -10.2252    0.0000 C   0  0
   29.1125  -10.9466    0.0000 O   0  0
   27.9258  -13.0565    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  2  6  2  0
  5  7  1  0
  5  8  2  0
  5  9  2  0
  4 10  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
  1 20  1  1
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 25 28  2  0
M  CHG  2   7  -1  16   1
M  END
> <Source_Id>
C06840

> <Synonyms>
Aztreonam
 Monobactam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aztreonam

> <Canonical_Smiles>
C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-]

> <MMDid>
4340

> <Molecular_Formula>
C13H17N5O8S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.051857

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   -0.6034   -0.3828    0.0000 C   0  0  1  0  0  0
    0.0483   -0.7586    0.0000 C   0  0  2  0  0  0
   -1.2552   -0.7586    0.0000 C   0  0  2  0  0  0
   -0.6034    0.3621    0.0000 C   0  0  2  0  0  0
   -0.6207   -1.1379    0.0000 Cl  0  0
    0.6897   -0.3862    0.0000 C   0  0  1  0  0  0
    0.0414   -1.5069    0.0000 C   0  0
   -1.2552   -1.5069    0.0000 C   0  0
   -1.9035   -0.3828    0.0000 C   0  0
   -1.2621   -0.0069    0.0000 C   0  0
    0.0483    0.7379    0.0000 C   0  0
   -1.2552    0.7379    0.0000 O   0  0
    0.6931    0.3621    0.0000 C   0  0  2  0  0  0
    1.9897   -0.3862    0.0000 C   0  0
   -0.6034   -1.8828    0.0000 C   0  0
   -1.9035   -1.8828    0.0000 C   0  0
   -2.5517   -0.7586    0.0000 C   0  0
    1.3414    0.7345    0.0000 C   0  0  2  0  0  0
    0.7103    1.2828    0.0000 C   0  0
    1.9931    0.3621    0.0000 C   0  0  1  0  0  0
   -2.5517   -1.5069    0.0000 C   0  0
    1.3483    1.8517    0.0000 C   0  0
    2.0345    1.2862    0.0000 O   0  0
    2.6414    0.7310    0.0000 C   0  0
   -3.2000   -1.8828    0.0000 O   0  0
    2.3207    2.4069    0.0000 C   0  0
    0.3897    2.4207    0.0000 O   0  0
    3.2828    1.8448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  1
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  2  0
  9 17  2  0
 13 18  1  0
 13 19  1  1
 14 20  1  0
 16 21  1  0
 18 22  1  1
 18 23  1  6
 20 24  1  1
 21 25  2  0
 22 26  1  0
 22 27  2  0
 26 28  1  0
  8 15  1  0
 11 13  1  0
 17 21  1  0
 18 20  1  0
M  END
> <Source_Id>
C06842
DB00394

> <Synonyms>
Beclomethasone
Beclomethasone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Beclomethasone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
4341

> <Molecular_Formula>
C22H29ClO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.17035271

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   23.3231  -19.6615    0.0000 C   0  0
   22.4372  -18.5840    0.0000 C   0  0
   22.7197  -17.2133    0.0000 C   0  0
   23.9591  -16.5857    0.0000 N   0  0
   24.7308  -19.7019    0.0000 C   0  0
   25.2377  -17.1596    0.0000 C   0  0
   25.5777  -18.5180    0.0000 C   0  0  1  0  0  0
   21.6743  -16.2838    0.0000 C   0  0
   20.3466  -16.7242    0.0000 C   0  0
   20.0641  -18.0949    0.0000 C   0  0
   21.1095  -19.0246    0.0000 C   0  0
   23.9262  -15.1817    0.0000 C   0  0
   25.1248  -14.4519    0.0000 C   0  0
   26.3615  -15.1276    0.0000 O   0  0
   25.1625  -13.0836    0.0000 O   0  0
   26.3330  -16.2423    0.0000 O   0  0
   26.9766  -18.5180    0.0000 N   0  0
   27.6929  -19.7595    0.0000 C   0  0  1  0  0  0
   29.1069  -19.7602    0.0000 C   0  0
   27.0102  -20.9405    0.0000 C   0  0
   29.8213  -18.5252    0.0000 C   0  0
   31.2056  -18.5264    0.0000 C   0  0
   25.6102  -20.9399    0.0000 O   0  0
   27.6989  -22.1343    0.0000 O   0  0
   29.1070  -22.1349    0.0000 C   0  0
   29.7937  -23.3254    0.0000 C   0  0
   31.9096  -19.7481    0.0000 C   0  0
   33.3085  -19.7492    0.0000 C   0  0
   34.0091  -18.5383    0.0000 C   0  0
   33.3051  -17.3167    0.0000 C   0  0
   31.9062  -17.3155    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  2  0
  7 17  1  1
 17 18  1  0
 18 19  1  1
 18 20  1  0
 19 21  1  0
 21 22  1  0
 20 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 22 31  1  0
M  END
> <Source_Id>
C06843
DB00542

> <Synonyms>
Benazepril
Benazepril

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benazepril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O

> <MMDid>
4342

> <Molecular_Formula>
C24H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.199823

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   20.8815  -17.7218    0.0000 C   0  0
   21.1914  -16.6150    0.0000 C   0  0
   21.9883  -17.4562    0.0000 C   0  0  1  0  0  0
   22.2981  -16.3494    0.0000 C   0  0  1  0  0  0
   21.1029  -15.1099    0.0000 N   0  0
   23.7591  -17.4562    0.0000 C   0  0
   23.4934  -16.3494    0.0000 C   0  0
   24.7330  -17.9875    0.0000 C   0  0  2  0  0  0
   25.7512  -18.8286    0.0000 O   0  0
   20.3954  -13.9913    0.0000 C   0  0
   27.1174  -18.8286    0.0000 C   0  0
   27.8189  -20.0434    0.0000 C   0  0
   27.7905  -17.6637    0.0000 C   0  0
   29.1826  -17.6647    0.0000 C   0  0
   29.8665  -16.4821    0.0000 C   0  0
   29.1843  -15.2984    0.0000 C   0  0
   27.7923  -15.2974    0.0000 C   0  0
   27.1083  -16.4800    0.0000 C   0  0
   27.1442  -21.2120    0.0000 C   0  0
   27.8272  -22.3952    0.0000 C   0  0
   29.1934  -22.3953    0.0000 C   0  0
   29.8681  -21.2267    0.0000 C   0  0
   29.1851  -20.0435    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  4  5  1  0
  7  8  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12 23  1  0
M  END
> <Source_Id>
C06846
DB00245

> <Synonyms>
Benztropine
 Benzatropine
Benztropine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benztropine

> <Canonical_Smiles>
CN1[C@@H]2CC[C@@H]1CC(C2)OC(c3ccccc3)c4ccccc4

> <MMDid>
4343

> <Molecular_Formula>
C21H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.193614

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   26.1651  -19.3108    0.0000 N   0  0
   26.1591  -17.9072    0.0000 C   0  0
   27.3757  -20.0069    0.0000 C   0  0
   24.9544  -20.0127    0.0000 C   0  0
   28.5864  -19.3108    0.0000 C   0  0
   23.7437  -19.3108    0.0000 C   0  0
   29.8028  -20.0069    0.0000 N   0  0
   28.5864  -17.9072    0.0000 C   0  0
   22.5331  -20.0127    0.0000 C   0  0
   23.7437  -17.9131    0.0000 C   0  0
   30.9375  -19.1823    0.0000 C   0  0
   30.2356  -21.3404    0.0000 C   0  0
   29.7970  -17.2113    0.0000 O   0  0
   21.3166  -19.3108    0.0000 C   0  0
   22.5331  -17.2113    0.0000 C   0  0
   32.0720  -20.0069    0.0000 C   0  0
   31.6334  -21.3404    0.0000 C   0  0
   31.0135  -17.9072    0.0000 C   0  0
   21.3166  -17.9131    0.0000 C   0  0
   32.2241  -17.2053    0.0000 C   0  0
   33.4348  -17.9072    0.0000 C   0  0
   32.2241  -15.8076    0.0000 C   0  0
   27.3783  -17.1961    0.0000 C   0  0
   27.3722  -15.7962    0.0000 C   0  0
   26.1568  -15.1014    0.0000 C   0  0
   24.9376  -15.8125    0.0000 C   0  0
   24.9436  -17.2124    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 15 19  1  0
 16 17  1  0
  2 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2 27  1  0
M  END
> <Source_Id>
C06847
D07520
DB01244

> <Synonyms>
Bepridil
Bepridil (INN)
 Bepadin (TN)
Bepridil

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Bepridil

> <Canonical_Smiles>
CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3

> <MMDid>
4344

> <Molecular_Formula>
C24H34N2O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.267113

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.3241   -0.3724    0.0000 C   0  0
   -0.3931   -0.7793    0.0000 C   0  0
    0.3310    0.4517    0.0000 C   0  0
    1.0345   -0.7897    0.0000 O   0  0
   -1.1035   -0.3655    0.0000 C   0  0
   -0.3828    0.8690    0.0000 C   0  0
    1.7517   -0.3828    0.0000 C   0  0
   -1.1000    0.4621    0.0000 C   0  0
    2.4621   -0.8000    0.0000 C   0  0
   -1.8138    0.8724    0.0000 C   0  0
    3.1793   -0.3931    0.0000 C   0  0
    2.4586   -1.6276    0.0000 O   0  0
   -2.5276    0.4621    0.0000 C   0  0
    3.8931   -0.8103    0.0000 N   0  0
   -3.2448    0.8724    0.0000 O   0  0
    4.6103   -0.4034    0.0000 C   0  0
   -3.9586    0.4621    0.0000 C   0  0
    5.3207   -0.8207    0.0000 C   0  0
    4.6172    0.4207    0.0000 C   0  0
   -4.6724    0.8724    0.0000 C   0  0
   -5.4035    0.4931    0.0000 C   0  0
   -5.3724    1.3172    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
  6  8  2  0
 21 22  1  0
M  END
> <Source_Id>
C06849
D07526
DB00195

> <Synonyms>
Betaxolol
Betaxolol (INN)
 Betaxolol (TN)
Betaxolol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Betaxolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1

> <MMDid>
4345

> <Molecular_Formula>
C18H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.214744

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.5724   -0.3897    0.0000 C   0  0
    1.2724    0.0172    0.0000 N   0  3
   -0.1276    0.0172    0.0000 C   0  0
    1.9724   -0.3897    0.0000 C   0  0
    1.2724    0.8241    0.0000 C   0  0
    1.2897   -0.9655    0.0000 C   0  0
   -0.8310   -0.3897    0.0000 O   0  0
   -0.1276    0.8241    0.0000 C   0  0
   -1.5276    0.0172    0.0000 C   0  0
   -2.2310   -0.3897    0.0000 N   0  0
   -1.5276    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C06850
DB01019

> <Synonyms>
Bethanechol
Bethanechol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bethanechol

> <Canonical_Smiles>
CC(C[N+](C)(C)C)OC(=O)N

> <MMDid>
4346

> <Molecular_Formula>
C7H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
161.129552

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   22.1900  -14.7700    0.0000 C   0  0
   23.3800  -15.4700    0.0000 C   0  0
   20.9300  -15.4700    0.0000 C   0  0
   22.1200  -13.3700    0.0000 O   0  0
   23.3800  -16.8700    0.0000 C   0  0
   20.9300  -16.8700    0.0000 C   0  0
   23.3800  -12.6700    0.0000 C   0  0
   22.1900  -17.5700    0.0000 C   0  0
   24.5700  -13.3700    0.0000 C   0  0
   22.1900  -18.9700    0.0000 C   0  0
   25.7600  -12.6700    0.0000 C   0  0
   24.5700  -14.7700    0.0000 O   0  0
   20.9300  -19.6700    0.0000 O   0  0
   27.0200  -13.3700    0.0000 N   0  0
   19.7400  -18.9700    0.0000 C   0  0
   28.2100  -12.6700    0.0000 C   0  0
   18.5500  -19.6700    0.0000 C   0  0
   29.4000  -13.3700    0.0000 C   0  0
   28.2100  -11.2700    0.0000 C   0  0
   17.2900  -18.9700    0.0000 O   0  0
   16.1000  -19.6700    0.0000 C   0  0
   14.9100  -18.9700    0.0000 C   0  0
   16.1000  -21.0700    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  6  8  2  0
M  END
> <Source_Id>
C06852
D02342
DB00612

> <Synonyms>
Bisoprolol
Bisoprolol (USAN/INN)
Bisoprolol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Bisoprolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1

> <MMDid>
4347

> <Molecular_Formula>
C18H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.225309

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   11.8399   -6.5154    0.0000 C   0  0
   13.0531   -7.2159    0.0000 C   0  0
   14.2665   -6.5154    0.0000 C   0  0
   15.4797   -7.2159    0.0000 N   0  0
   16.6930   -6.5154    0.0000 C   0  0
   11.8399   -5.1145    0.0000 C   0  0
   10.6266   -4.4140    0.0000 C   0  0
    9.4133   -5.1145    0.0000 C   0  0
    9.4133   -6.5154    0.0000 C   0  0
   10.6266   -7.2159    0.0000 C   0  0
   13.0531   -8.6169    0.0000 O   0  0
   17.9062   -5.8149    0.0000 C   0  0
   17.9062   -7.2159    0.0000 C   0  0
   16.6930   -5.1145    0.0000 C   0  0
    8.1813   -4.4030    0.0000 O   0  0
    8.1813   -7.2269    0.0000 O   0  0
    6.9753   -5.0991    0.0000 C   0  0
    5.7922   -4.4159    0.0000 C   0  0
    5.7923   -3.0132    0.0000 C   0  0
    4.5791   -2.3126    0.0000 C   0  0
    3.3658   -3.0130    0.0000 C   0  0
    3.3656   -4.4156    0.0000 C   0  0
    4.5788   -5.1162    0.0000 C   0  0
    2.1512   -2.3116    0.0000 C   0  0
    6.9749   -6.5150    0.0000 O   0  0
    8.1813   -8.6279    0.0000 C   0  0
    6.9848   -9.3187    0.0000 C   0  0
    9.4017   -9.3326    0.0000 O   0  0
    5.7874   -8.6271    0.0000 C   0  0
    4.5740   -9.3275    0.0000 C   0  0
    4.5738  -10.7285    0.0000 C   0  0
    5.7712  -11.4200    0.0000 C   0  0
    6.9846  -10.7197    0.0000 C   0  0
    3.3508  -11.4346    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 21 24  1  0
 17 25  2  0
 16 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27 33  1  0
 31 34  1  0
M  END
> <Source_Id>
C06853
D07534
DB00901

> <Synonyms>
Bitolterol
Bitolterol (INN)
Bitolterol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Bitolterol

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C

> <MMDid>
4348

> <Molecular_Formula>
C28H31NO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.220224

$$$$

  SciTegic01210910582D

 96101  0  0  1  0            999 V2000
   29.2970  -16.7070    0.0000 C   0  0  2  0  0  0
   30.4860  -16.0077    0.0000 C   0  0
   31.6748  -16.7070    0.0000 N   0  0
   29.2970  -18.1056    0.0000 C   0  0  2  0  0  0
   28.1082  -18.8050    0.0000 O   0  0
   30.4860  -18.8050    0.0000 C   0  0
   30.4860  -14.6090    0.0000 O   0  0
   32.8636  -16.0077    0.0000 C   0  0
   21.0451  -19.3645    0.0000 C   0  0  1  0  0  0
   22.2338  -18.6651    0.0000 C   0  0
   23.3527  -19.3645    0.0000 N   0  0
   22.2338  -17.2665    0.0000 O   0  0
   24.5416  -18.6651    0.0000 C   0  0  1  0  0  0
   24.5416  -16.7070    0.0000 C   0  0  2  0  0  0
   25.7306  -16.0077    0.0000 C   0  0  1  0  0  0
   23.3527  -16.0077    0.0000 O   0  0
   26.9194  -16.7070    0.0000 C   0  0
   28.1082  -16.0077    0.0000 N   0  0
   26.9194  -18.1056    0.0000 O   0  0
   25.7306  -14.6090    0.0000 C   0  0
   25.7306  -19.3645    0.0000 C   0  0
   16.2197  -15.1685    0.0000 N   0  0
   16.2197  -16.5672    0.0000 C   0  0
   17.4086  -17.2665    0.0000 C   0  0
   18.6674  -16.5672    0.0000 C   0  0
   18.6674  -15.1685    0.0000 N   0  0
   17.4086  -14.4692    0.0000 C   0  0
   17.4086  -13.0705    0.0000 C   0  0  1  0  0  0
   15.0309  -17.2665    0.0000 N   0  0
   19.8562  -17.2665    0.0000 C   0  0
   18.5975  -12.3711    0.0000 N   0  0
   19.7862  -13.0705    0.0000 C   0  0
   20.9751  -12.3711    0.0000 C   0  0  1  0  0  0
   22.1639  -13.0705    0.0000 C   0  0
   20.9751  -10.9725    0.0000 N   0  0
   23.3527  -12.3711    0.0000 N   0  0
   22.1639  -14.4692    0.0000 O   0  0
   21.0451  -16.5672    0.0000 O   0  0
   19.8562  -18.6651    0.0000 N   0  0
   17.4086  -18.6651    0.0000 C   0  0
   16.2197  -12.3711    0.0000 C   0  0
   15.0309  -13.0705    0.0000 C   0  0
   13.8420  -12.3711    0.0000 N   0  0
   15.0309  -14.4692    0.0000 O   0  0
   34.0524  -16.7070    0.0000 C   0  0
   34.0524  -18.1056    0.0000 C   0  0
   32.9336  -18.9449    0.0000 S   0  0
   33.3531  -20.2735    0.0000 C   0  0
   34.8217  -20.2735    0.0000 C   0  0
   35.2414  -18.9449    0.0000 N   0  0
   21.0451  -20.7631    0.0000 C   0  0  1  0  0  0
   19.8562  -21.4625    0.0000 O   0  0
   18.5975  -20.8331    0.0000 C   0  0  2  0  0  0
   17.4086  -20.1336    0.0000 O   0  0
   16.1498  -20.8331    0.0000 C   0  0  2  0  0  0
   16.1498  -22.2317    0.0000 C   0  0  2  0  0  0
   17.4086  -22.9310    0.0000 C   0  0  1  0  0  0
   18.5975  -22.2317    0.0000 C   0  0  2  0  0  0
   14.9609  -20.1336    0.0000 C   0  0
   13.7721  -20.8331    0.0000 O   0  0
   14.9609  -22.9310    0.0000 O   0  0
   17.4086  -24.2597    0.0000 O   0  0
   19.7862  -22.9310    0.0000 O   0  0
   19.7862  -24.2597    0.0000 C   0  0  1  0  0  0
   18.5975  -24.9591    0.0000 O   0  0
   18.5975  -26.3578    0.0000 C   0  0  1  0  0  0
   19.7862  -27.0570    0.0000 C   0  0  2  0  0  0
   21.0451  -26.3578    0.0000 C   0  0  1  0  0  0
   21.0451  -24.9591    0.0000 C   0  0  2  0  0  0
   17.4086  -27.0570    0.0000 C   0  0
   19.7862  -28.4556    0.0000 O   0  0
   22.4436  -27.0570    0.0000 O   0  0
   22.2338  -24.2597    0.0000 O   0  0
   22.2338  -21.4625    0.0000 C   0  0
   22.2338  -22.8610    0.0000 N   0  0
   23.4927  -23.2806    0.0000 C   0  0
   24.3319  -22.1617    0.0000 N   0  0
   23.4927  -21.0429    0.0000 C   0  0
   34.6964  -22.6160    0.0000 S   0  0
   35.5211  -21.4848    0.0000 C   0  0
   35.5183  -23.7477    0.0000 C   0  0
   36.8487  -23.3157    0.0000 C   0  0
   36.8489  -21.9172    0.0000 N   0  0
   38.0597  -24.0155    0.0000 C   0  0
   39.2711  -23.3162    0.0000 N   0  0
   38.0599  -25.4484    0.0000 O   0  0
   23.8703  -26.3676    0.0000 C   0  0
   25.0508  -27.0620    0.0000 N   0  0
   23.8822  -24.9597    0.0000 O   0  0
   16.1917  -26.3676    0.0000 O   0  0
   40.4916  -24.0213    0.0000 C   0  0
   41.6913  -23.3288    0.0000 C   0  0
   42.8767  -24.0134    0.0000 C   0  0
   44.0696  -23.3248    0.0000 S   0  3
   45.2884  -24.0288    0.0000 C   0  0
   44.0694  -21.9050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  1
  4  6  1  0
  2  7  2  0
  3  8  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  6
 13 21  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 27 28  1  0
 23 29  1  0
 25 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 34 36  1  0
 34 37  2  0
 30 38  2  0
 30 39  1  0
 24 40  1  0
 41 42  1  0
 28 41  1  6
 42 43  1  0
 42 44  2  0
  9 39  1  6
  1 18  1  6
  8 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 46 50  2  0
  9 51  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 53 58  1  0
 55 59  1  6
 59 60  1  0
 56 61  1  6
 57 62  1  1
 58 63  1  1
 64 63  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 64 69  1  0
 66 70  1  1
 67 71  1  6
 68 72  1  1
 69 73  1  1
 51 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 74 78  2  0
 51 52  1  6
 79 80  1  0
 49 80  1  0
 79 81  1  0
 81 82  2  0
 82 83  1  0
 80 83  2  0
 82 84  1  0
 84 85  1  0
 84 86  2  0
 72 87  1  0
 87 88  1  0
 87 89  2  0
 70 90  1  0
 85 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
M  CHG  1  94   1
M  END
> <Source_Id>
C06854

> <Synonyms>
Bleomycin A2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bleomycin A2

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)
N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC[S+](C)C

> <MMDid>
4349

> <Molecular_Formula>
C55H84N17O21S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1414.519535

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   25.6262  -15.1491    0.0000 C   0  0
   26.8227  -15.8378    0.0000 C   0  0
   24.4355  -15.8378    0.0000 C   0  0
   25.6262  -13.7717    0.0000 C   0  0
   28.0075  -15.1491    0.0000 C   0  0
   26.8284  -17.2152    0.0000 Br  0  0
   23.2507  -15.1491    0.0000 N   0  3
   26.8227  -13.0890    0.0000 C   0  0
   28.0075  -13.7717    0.0000 C   0  0
   22.0543  -15.8378    0.0000 C   0  0
   23.2507  -13.7717    0.0000 C   0  0
   23.2741  -16.8417    0.0000 C   0  0
   20.8638  -15.1491    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
 10 13  1  0
  8  9  2  0
M  CHG  1   7   1
M  END
> <Source_Id>
C06855
DB01158

> <Synonyms>
Bretylium
Bretylium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bretylium

> <Canonical_Smiles>
CC[N+](C)(C)Cc1ccccc1Br

> <MMDid>
4350

> <Molecular_Formula>
C11H17BrN

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
242.0549856

$$$$

  SciTegic01210910582D

 43 49  0  0  1  0            999 V2000
   27.2427  -13.9823    0.0000 N   0  0
   27.2598  -12.6711    0.0000 C   0  0  2  0  0  0
   24.9752  -13.9764    0.0000 C   0  0
   28.3765  -14.6521    0.0000 C   0  0  2  0  0  0
   28.4050  -12.0182    0.0000 C   0  0  1  0  0  0
   26.1204  -12.0068    0.0000 O   0  0
   27.2427  -11.0017    0.0000 O   0  0
   24.9811  -12.6539    0.0000 C   0  0  1  0  0  0
   24.6261  -15.2419    0.0000 O   0  0
   29.5855  -14.0107    0.0000 C   0  0
   28.3592  -16.2375    0.0000 C   0  0
   29.5501  -12.6769    0.0000 N   0  0
   28.3935  -10.7072    0.0000 C   0  0
   23.8418  -12.0011    0.0000 N   0  0
   24.9752  -10.9279    0.0000 C   0  0
   30.6553  -14.6635    0.0000 O   0  0
   30.6724  -12.0011    0.0000 C   0  0
   30.6610  -10.6898    0.0000 C   0  0
   22.7078  -12.6654    0.0000 C   0  0
   25.9030   -9.7891    0.0000 C   0  0
   24.3111   -9.7830    0.0000 C   0  0
   22.6964  -13.9764    0.0000 C   0  0  2  0  0  0
   21.5630  -11.9896    0.0000 O   0  0
   21.5571  -14.6234    0.0000 C   0  0
   23.8302  -14.6406    0.0000 C   0  0
   21.5455  -15.9346    0.0000 C   0  0
   23.8187  -15.9519    0.0000 N   0  0
   20.4006  -16.5931    0.0000 C   0  0
   22.6735  -16.5989    0.0000 C   0  0  2  0  0  0
   20.4006  -17.8930    0.0000 C   0  0
   19.2667  -15.9289    0.0000 C   0  0
   22.6735  -17.9158    0.0000 C   0  0
   21.5455  -18.5514    0.0000 C   0  0
   19.2612  -18.5514    0.0000 C   0  0
   18.1273  -16.5931    0.0000 C   0  0
   21.5400  -19.8624    0.0000 C   0  0
   19.2612  -19.8624    0.0000 N   0  0
   18.1273  -17.9099    0.0000 C   0  0
   22.6678  -20.5209    0.0000 Br  0  0
   29.5658  -16.9410    0.0000 C   0  0
   30.7886  -16.2420    0.0000 C   0  0
   29.5599  -18.3082    0.0000 C   0  0
   25.0234  -16.6621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  8 14  1  0
  8 15  1  1
 10 16  2  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 22 19  1  1
 19 23  2  0
 22 24  1  0
 22 25  1  0
 24 26  2  0
 25 27  1  0
 26 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  2  0
 34 37  1  0
 34 38  1  0
 36 39  1  0
  6  8  1  0
 10 12  1  0
 17 18  1  0
 27 29  1  0
 32 33  1  0
 35 38  2  0
 36 37  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 27 43  1  0
M  END
> <Source_Id>
C06856
DB01200

> <Synonyms>
Bromocriptine
Bromocriptine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bromocriptine

> <Canonical_Smiles>
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

> <MMDid>
4351

> <Molecular_Formula>
C32H40BrN5O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.2212826

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    8.4700  -17.2200    0.0000 C   0  0
    8.4700  -18.6200    0.0000 C   0  0
    9.6824  -19.3200    0.0000 C   0  0
   10.8949  -18.6200    0.0000 C   0  0
   10.8949  -17.2200    0.0000 C   0  0
    9.6824  -16.5200    0.0000 C   0  0
   13.3197  -18.6200    0.0000 C   0  0
   13.3197  -17.2200    0.0000 C   0  0
   12.1073  -16.5200    0.0000 C   0  0
   14.5322  -19.3200    0.0000 C   0  0
   15.7446  -18.6200    0.0000 C   0  0
   15.7446  -17.2200    0.0000 C   0  0
   14.5322  -16.5200    0.0000 N   0  0
    7.2576  -19.3200    0.0000 Br  0  0
   12.1073  -15.1200    0.0000 C   0  0
   13.3218  -14.4188    0.0000 C   0  0
   13.3218  -13.0202    0.0000 N   0  0
   14.5179  -12.3295    0.0000 C   0  0
   12.0930  -12.3106    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C06857
HMDB01941
D07543
DB00835

> <Synonyms>
Brompheniramine
Brompheniramine
Brompheniramine (INN)
 Brotane (TN)
Brompheniramine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Brompheniramine

> <Canonical_Smiles>
CN(C)CCC(c1ccc(Br)cc1)c2ccccn2

> <MMDid>
4352

> <Molecular_Formula>
C16H19BrN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.0731606

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   25.6500  -15.1490    0.0000 C   0  0
   24.4418  -14.4545    0.0000 C   0  0
   26.8583  -14.4486    0.0000 C   0  0
   25.5859  -16.5500    0.0000 C   0  0
   23.2335  -15.1550    0.0000 C   0  0
   24.4359  -13.0535    0.0000 O   0  0
   28.0726  -15.1490    0.0000 C   0  0
   26.8642  -17.2388    0.0000 C   0  0
   22.0193  -14.4545    0.0000 N   0  0
   23.2335  -16.5500    0.0000 C   0  0
   28.0726  -16.5383    0.0000 C   0  0
   29.2809  -14.4486    0.0000 Cl  0  0
   20.8110  -15.1550    0.0000 C   0  0
   19.6026  -14.4602    0.0000 C   0  0
   20.8169  -16.5558    0.0000 C   0  0
   19.5852  -15.9254    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 11  1  0
M  END
> <Source_Id>
C06860
HMDB01510
CPD-3481
D07591
DB01156

> <Synonyms>
Bupropion
Bupropion
bupropion
Bupropion (INN)
Bupropion

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Bupropion

> <Canonical_Smiles>
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

> <MMDid>
4353

> <Molecular_Formula>
C13H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10769171

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   30.6404  -12.9078    0.0000 C   0  0
   29.4068  -12.2086    0.0000 C   0  0
   30.6441  -14.3018    0.0000 C   0  0
   28.2251  -12.9483    0.0000 C   0  0
   29.4160  -15.0433    0.0000 C   0  0
   28.2289  -14.3424    0.0000 N   0  0
   26.9915  -12.2493    0.0000 O   0  0
   29.4181  -16.3909    0.0000 O   0  0
   27.0455  -15.0358    0.0000 C   0  0
   25.8120  -14.3366    0.0000 C   0  0
   24.6286  -15.0299    0.0000 C   0  0
   23.3951  -14.3309    0.0000 C   0  0
   22.2136  -15.0707    0.0000 N   0  0
   20.9800  -14.3715    0.0000 C   0  0
   22.2173  -16.4646    0.0000 C   0  0
   19.7966  -15.0648    0.0000 C   0  0
   20.9876  -17.1596    0.0000 C   0  0
   19.8004  -16.4589    0.0000 N   0  0
   18.5707  -17.1539    0.0000 C   0  0
   17.3836  -16.4531    0.0000 N   0  0
   18.5279  -18.5479    0.0000 N   0  0
   16.0841  -17.1481    0.0000 C   0  0
   17.3446  -19.2412    0.0000 C   0  0
   16.1110  -18.5405    0.0000 C   0  0
   31.9678  -13.3391    0.0000 C   0  0
   32.7876  -12.2098    0.0000 C   0  0
   31.9670  -11.0811    0.0000 C   0  0
   30.6399  -11.5128    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
  5  6  1  0
 17 18  1  0
 23 24  2  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 28  1  0
M  END
> <Source_Id>
C06861
D07593
DB00490

> <Synonyms>
Buspirone
Buspirone (INN)
 Gen-Buspirone (TN)
Buspirone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Buspirone

> <Canonical_Smiles>
O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4

> <MMDid>
4354

> <Molecular_Formula>
C21H31N5O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.247775

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   22.1770  -15.4513    0.0000 C   0  0  2  0  0  0
   23.3388  -16.1310    0.0000 C   0  0  2  0  0  0
   22.1770  -14.0978    0.0000 C   0  0
   23.4607  -14.5800    0.0000 C   0  0
   20.9978  -16.1135    0.0000 C   0  0
   24.5939  -15.3990    0.0000 C   0  0  2  0  0  0
   23.3388  -17.4788    0.0000 C   0  0
   24.5122  -16.8863    0.0000 O   0  0
   23.3447  -13.4240    0.0000 C   0  0
   20.9919  -13.4240    0.0000 C   0  0
   25.7031  -14.5741    0.0000 C   0  0
   20.9861  -17.4671    0.0000 C   0  0
   25.7031  -16.0554    0.0000 N   0  0
   24.5878  -14.1095    0.0000 C   0  0
   22.1595  -18.1410    0.0000 C   0  0
   23.3447  -12.0703    0.0000 C   0  0
   20.9919  -12.0703    0.0000 C   0  0
   27.0508  -16.0554    0.0000 C   0  0
   22.1827  -11.3908    0.0000 C   0  0
   19.8243  -11.3908    0.0000 O   0  0
   27.7304  -17.2289    0.0000 C   0  0
   27.3819  -18.5360    0.0000 C   0  0
   29.0492  -17.5715    0.0000 C   0  0
   28.6948  -18.8786    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  1
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  2  0
 13 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
  9 14  1  0
 13 11  1  1
 12 15  1  0
 17 19  1  0
 23 24  1  0
M  END
> <Source_Id>
C06863
DB00611

> <Synonyms>
Butorphanol
Butorphanol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Butorphanol

> <Canonical_Smiles>
Oc1ccc2C[C@H]3N(CC4CCC4)CC[C@@]5(CCCC[C@@]35O)c2c1

> <MMDid>
4355

> <Molecular_Formula>
C21H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.219829

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   14.3789  -14.5250    0.0000 C   0  0
   13.1676  -15.2238    0.0000 C   0  0
   14.3789  -13.1272    0.0000 C   0  0
   15.5904  -15.2238    0.0000 C   0  0
   11.9504  -14.5250    0.0000 C   0  0
   13.1676  -12.4226    0.0000 C   0  0
   16.8017  -14.5250    0.0000 N   0  0
   11.9504  -13.1272    0.0000 C   0  0
   10.7391  -15.2238    0.0000 O   0  0
   18.0189  -15.2179    0.0000 C   0  0
   10.7391  -12.4226    0.0000 O   0  0
    9.5219  -14.5307    0.0000 C   0  0
   19.2244  -14.5250    0.0000 C   0  0
   18.0189  -16.6216    0.0000 O   0  0
   20.4357  -15.2179    0.0000 C   0  0
   21.6529  -14.5190    0.0000 C   0  0
   22.8644  -15.2179    0.0000 C   0  0
   24.0816  -14.5190    0.0000 C   0  0
   25.2929  -15.2179    0.0000 C   0  0
   26.5042  -14.5190    0.0000 C   0  0
   27.7214  -15.2122    0.0000 C   0  0
   26.5042  -13.1156    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  6  8  1  0
M  END
> <Source_Id>
C06866
HMDB02227
DB05318

> <Synonyms>
Capsaicin
Capsaicin
NGX-4010

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Capsaicin

> <Canonical_Smiles>
COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O

> <MMDid>
4356

> <Molecular_Formula>
C18H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.199094

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   25.8139  -16.0918    0.0000 C   0  0
   27.0679  -15.4768    0.0000 N   0  0
   28.3385  -16.0677    0.0000 C   0  0
   28.6646  -17.4200    0.0000 C   0  0
   25.5184  -17.4703    0.0000 C   0  0
   27.8110  -18.5337    0.0000 C   0  0
   26.4090  -18.5521    0.0000 C   0  0
   24.7745  -15.1529    0.0000 C   0  0
   23.4416  -15.5834    0.0000 C   0  0
   23.1462  -16.9619    0.0000 C   0  0
   24.1856  -17.9009    0.0000 C   0  0
   30.0177  -17.7825    0.0000 C   0  0
   31.0081  -16.7920    0.0000 C   0  0
   30.6456  -15.4389    0.0000 C   0  0
   29.2926  -15.0764    0.0000 C   0  0
   27.1235  -14.0772    0.0000 C   0  0
   25.8857  -13.3793    0.0000 O   0  0
   28.3127  -13.3740    0.0000 N   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  3  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
C06868
DB00564

> <Synonyms>
Carbamazepine
Carbamazepine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carbamazepine

> <Canonical_Smiles>
NC(=O)N1c2ccccc2C=Cc3ccccc13

> <MMDid>
4357

> <Molecular_Formula>
C15H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.094963

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   30.7376  -16.2564    0.0000 C   0  0  2  0  0  0
   30.7376  -17.6604    0.0000 C   0  0
   32.1417  -17.6604    0.0000 N   0  0
   32.1417  -16.2564    0.0000 C   0  0  2  0  0  0
   33.4771  -18.0944    0.0000 C   0  0  2  0  0  0
   34.3022  -16.9585    0.0000 C   0  0
   33.4771  -15.8224    0.0000 S   0  0
   35.2950  -17.9513    0.0000 C   0  0
   35.2950  -15.9656    0.0000 C   0  0
   33.9072  -19.4179    0.0000 C   0  0
   35.3111  -19.4179    0.0000 O   0  0
   33.0792  -20.5573    0.0000 O   0  0
   29.5245  -15.5561    0.0000 N   0  0
   28.3114  -16.2564    0.0000 C   0  0
   29.5245  -18.3608    0.0000 O   0  0
   27.0816  -15.5464    0.0000 C   0  0
   25.8826  -16.2388    0.0000 C   0  0
   28.3113  -17.6507    0.0000 O   0  0
   24.6962  -15.5538    0.0000 O   0  0
   25.8824  -17.6505    0.0000 O   0  0
   27.0816  -14.1490    0.0000 C   0  0
   28.3101  -13.4398    0.0000 C   0  0
   28.3100  -12.0389    0.0000 C   0  0
   27.0968  -11.3387    0.0000 C   0  0
   25.8684  -12.0480    0.0000 C   0  0
   25.8685  -13.4488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
M  END
> <Source_Id>
C06869
DB00578

> <Synonyms>
Carbenicillin
Carbenicillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carbenicillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4358

> <Molecular_Formula>
C17H18N2O6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.088559

$$$$

  SciTegic01210910582D

 30 30  0  0  1  0            999 V2000
   22.2736  -15.3466    0.0000 C   0  0
   21.0658  -14.6464    0.0000 C   0  0
   22.2679  -16.7178    0.0000 C   0  0
   23.4641  -14.6405    0.0000 C   0  0
   19.8696  -15.3466    0.0000 C   0  0
   23.4641  -17.4063    0.0000 C   0  0
   24.6543  -15.3407    0.0000 C   0  0
   18.6734  -14.6464    0.0000 C   0  0
   19.8696  -16.7295    0.0000 N   0  0
   19.8520  -13.8120    0.0000 C   0  0
   24.6543  -16.7178    0.0000 C   0  0
   23.4641  -18.7834    0.0000 O   0  0
   17.4771  -15.3466    0.0000 O   0  0
   18.6734  -13.2576    0.0000 O   0  0
   18.6035  -17.5814    0.0000 N   0  0
   25.8505  -17.4063    0.0000 O   0  0
   33.0568  -15.4283    0.0000 C   0  0
   34.2646  -14.7164    0.0000 C   0  0
   33.0452  -16.8228    0.0000 C   0  0
   31.8431  -14.7281    0.0000 C   0  0
   35.4784  -15.4224    0.0000 C   0  0
   34.2646  -17.5230    0.0000 C   0  0
   30.6295  -15.4283    0.0000 C   0  0  1  0  0  0
   35.4784  -16.8228    0.0000 C   0  0
   36.6980  -14.7164    0.0000 O   0  0
   29.4157  -14.7281    0.0000 C   0  0
   30.6295  -16.8345    0.0000 N   0  0
   36.6980  -17.5230    0.0000 O   0  0
   28.1961  -15.4283    0.0000 O   0  0
   29.4157  -13.3217    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
  7 11  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  2  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  6
 24 28  1  0
 26 29  1  0
 26 30  2  0
 22 24  2  0
M  END
> <Source_Id>
C06870

> <Synonyms>
Carbidopa-levodopa

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbidopa-levodopa

> <Canonical_Smiles>
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O.N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O

> <MMDid>
4359

> <Molecular_Formula>
C19H25N3O8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.164167

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   29.4299  -20.0457    0.0000 C   0  0
   29.4299  -21.4475    0.0000 C   0  0
   28.2384  -22.1485    0.0000 C   0  0
   26.9767  -21.4475    0.0000 C   0  0
   26.9767  -20.0457    0.0000 C   0  0
   28.2384  -19.3448    0.0000 N   0  0
   24.5936  -21.4475    0.0000 C   0  0
   24.5936  -20.0457    0.0000 C   0  0
   25.7852  -19.3448    0.0000 C   0  0
   23.3320  -22.1485    0.0000 C   0  0
   22.1404  -21.4475    0.0000 C   0  0
   22.1404  -20.0457    0.0000 C   0  0
   23.3320  -19.3448    0.0000 C   0  0
   20.9489  -22.1485    0.0000 Cl  0  0
   25.7852  -17.9430    0.0000 O   0  0
   26.9992  -17.2421    0.0000 C   0  0
   28.1962  -17.9334    0.0000 C   0  0
   29.3852  -17.2470    0.0000 N   0  0
   30.5779  -17.9359    0.0000 C   0  0
   29.3854  -15.8404    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C06871
D07617
DB00748

> <Synonyms>
Carbinoxamine
Carbinoxamine (INN)
Carbinoxamine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Carbinoxamine

> <Canonical_Smiles>
CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2

> <MMDid>
4360

> <Molecular_Formula>
C16H19ClN2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.11859071

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   28.2575  -13.9650    0.0000 C   0  0
   29.4497  -14.6534    0.0000 C   0  0
   30.6420  -13.9650    0.0000 C   0  0
   31.8343  -14.6534    0.0000 C   0  0
   33.0266  -13.9650    0.0000 O   0  0
   23.2596  -16.4431    0.0000 C   0  0  2  0  0  0
   23.2596  -15.0664    0.0000 C   0  0  2  0  0  0
   21.9517  -14.6534    0.0000 C   0  0  2  0  0  0
   21.1258  -15.7548    0.0000 C   0  0
   21.9517  -16.8562    0.0000 C   0  0  1  0  0  0
   21.5309  -13.3426    0.0000 O   0  0
   21.5309  -18.1671    0.0000 O   0  0
   24.4519  -13.9650    0.0000 C   0  0
   25.5755  -14.6534    0.0000 C   0  0
   27.1587  -14.6534    0.0000 C   0  0
   31.8343  -16.0298    0.0000 O   0  0
   24.4519  -17.6134    0.0000 C   0  0
   25.6443  -16.9250    0.0000 C   0  0
   26.8365  -17.6134    0.0000 C   0  0  2  0  0  0
   28.0288  -16.9250    0.0000 C   0  0
   29.2212  -17.6134    0.0000 C   0  0
   30.4134  -16.9250    0.0000 C   0  0
   31.6057  -17.6134    0.0000 C   0  0
   27.8101  -18.5868    0.0000 O   0  0
   32.7854  -16.9322    0.0000 C   0  0
   25.8472  -18.6027    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
  8 11  1  6
 10 12  1  6
  7 13  1  6
 13 14  1  0
 14 15  2  0
  1 15  1  0
  4 16  2  0
  6 17  1  1
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  6
 23 25  1  0
 19 26  1  1
M  END
> <Source_Id>
C06872
LMFA03010080

> <Synonyms>
Carboprost
LMFA03010080

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Carboprost

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
4361

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    9.9400   -8.1200    0.0000 C   0  0
    9.9400   -9.5200    0.0000 C   0  0
   11.1524  -10.2200    0.0000 N   0  0
   12.3649   -9.5200    0.0000 C   0  0
   12.3649   -8.1200    0.0000 C   0  0
   11.1524   -7.4200    0.0000 C   0  0
   13.5773  -10.2200    0.0000 C   0  0
   14.7897   -9.5200    0.0000 C   0  0
   14.7897   -8.1200    0.0000 C   0  0
   13.5773   -7.4200    0.0000 C   0  0
    8.7276  -10.2200    0.0000 O   0  0
   13.5773   -6.0200    0.0000 O   0  0
   14.7918   -5.3188    0.0000 C   0  0
   15.9883   -6.0098    0.0000 C   0  0
   17.1751   -5.3246    0.0000 C   0  0
   15.9884   -7.4197    0.0000 O   0  0
   18.3666   -6.0128    0.0000 N   0  0
   19.5560   -5.3261    0.0000 C   0  0
   20.7515   -4.6359    0.0000 C   0  0
   20.2465   -6.5227    0.0000 C   0  0
   18.8471   -4.0978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  2 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C06874
DB00521

> <Synonyms>
Carteolol
Carteolol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carteolol

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12

> <MMDid>
4362

> <Molecular_Formula>
C16H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.178693

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   17.5000  -16.5200    0.0000 C   0  0
   16.1700  -16.0300    0.0000 C   0  0
   17.5000  -17.9200    0.0000 C   0  0
   18.7600  -15.8200    0.0000 C   0  0
   15.3300  -17.1500    0.0000 C   0  0
   15.6800  -14.7000    0.0000 C   0  0
   16.1700  -18.3400    0.0000 N   0  0
   18.6900  -18.6200    0.0000 C   0  0
   19.9500  -16.5200    0.0000 C   0  0
   18.7600  -14.4200    0.0000 O   0  0
   13.9300  -16.9400    0.0000 C   0  0
   14.2800  -14.5600    0.0000 C   0  0
   19.9500  -17.9200    0.0000 C   0  0
   20.0200  -13.7200    0.0000 C   0  0
   13.4400  -15.6800    0.0000 C   0  0
   21.2100  -14.4900    0.0000 C   0  0
   22.4700  -13.7900    0.0000 C   0  0
   21.2100  -15.8900    0.0000 O   0  0
   23.5900  -14.5600    0.0000 N   0  0
   24.8500  -13.8600    0.0000 C   0  0
   26.0400  -14.5600    0.0000 C   0  0
   27.2300  -13.9300    0.0000 O   0  0
   28.4900  -14.6300    0.0000 C   0  0
   28.4900  -16.0300    0.0000 C   0  0
   29.6800  -14.0000    0.0000 C   0  0
   29.6100  -16.8000    0.0000 C   0  0
   27.2300  -16.6600    0.0000 O   0  0
   30.8700  -14.7000    0.0000 C   0  0
   30.8700  -16.1000    0.0000 C   0  0
   25.9700  -15.9600    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  2  0
 26 29  2  0
 27 30  1  0
  5  7  1  0
  9 13  1  0
 12 15  1  0
 28 29  1  0
M  END
> <Source_Id>
C06875
D00255
DB01136

> <Synonyms>
Carvedilol
Carvedilol (JAN/USAN/INN)
 Artist (TN)
 Coreg (TN)
Carvedilol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Carvedilol

> <Canonical_Smiles>
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23

> <MMDid>
4363

> <Molecular_Formula>
C24H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.189258

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0897    0.3621    0.0000 C   0  0
   -0.8034   -0.0517    0.0000 C   0  0
    0.6241   -0.0517    0.0000 C   0  0
   -0.0862    1.1862    0.0000 N   0  0
   -0.8034   -0.8759    0.0000 C   0  0
    0.6241   -0.8759    0.0000 C   0  0
    0.6276    1.5966    0.0000 O   0  0
   -0.0897   -1.2897    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  8  2  0
M  END
> <Source_Id>
C06876

> <Synonyms>
Nitrosobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitrosobenzene

> <Canonical_Smiles>
O=Nc1ccccc1

> <MMDid>
4364

> <Molecular_Formula>
C6H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.037114

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   29.5842  -14.8853    0.0000 C   0  0  2  0  0  0
   29.5842  -16.2838    0.0000 N   0  0
   30.7954  -16.9829    0.0000 C   0  0
   32.0066  -16.2838    0.0000 C   0  0
   32.0066  -14.8853    0.0000 C   0  0
   30.7954  -14.1860    0.0000 S   0  0
   28.1857  -14.8853    0.0000 C   0  0  1  0  0  0
   28.1857  -16.2838    0.0000 C   0  0
   26.9746  -14.1860    0.0000 N   0  0
   25.7632  -14.8853    0.0000 C   0  0
   25.7632  -16.2838    0.0000 O   0  0
   26.9746  -16.9829    0.0000 O   0  0
   24.5521  -14.1860    0.0000 C   0  0  1  0  0  0
   33.2364  -16.9941    0.0000 Cl  0  0
   30.7954  -18.3813    0.0000 C   0  0
   29.5674  -19.0904    0.0000 O   0  0
   31.9896  -19.0709    0.0000 O   0  0
   23.3215  -14.8969    0.0000 C   0  0
   22.1119  -14.1985    0.0000 C   0  0
   20.9021  -14.8969    0.0000 C   0  0
   20.9021  -16.2937    0.0000 C   0  0
   22.1119  -16.9921    0.0000 C   0  0
   23.3215  -16.2937    0.0000 C   0  0
   24.5521  -12.7829    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
M  END
> <Source_Id>
C06877

> <Synonyms>
Cefaclor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefaclor

> <Canonical_Smiles>
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3

> <MMDid>
4365

> <Molecular_Formula>
C15H14ClN3O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.03935571

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   30.2264  -14.8915    0.0000 C   0  0  2  0  0  0
   30.2264  -16.2906    0.0000 N   0  0
   31.4381  -16.9900    0.0000 C   0  0
   32.6498  -16.2906    0.0000 C   0  0
   32.6498  -14.8915    0.0000 C   0  0
   31.4381  -14.1919    0.0000 S   0  0
   28.8273  -14.8915    0.0000 C   0  0  1  0  0  0
   28.8273  -16.2906    0.0000 C   0  0
   27.6157  -14.1919    0.0000 N   0  0
   26.4038  -14.8915    0.0000 C   0  0
   26.4038  -16.2906    0.0000 O   0  0
   27.6157  -16.9900    0.0000 O   0  0
   25.1922  -14.1919    0.0000 C   0  0  1  0  0  0
   33.8801  -17.0012    0.0000 C   0  0
   31.4381  -18.3890    0.0000 C   0  0
   30.2096  -19.0984    0.0000 O   0  0
   32.6328  -19.0789    0.0000 O   0  0
   23.9610  -14.9031    0.0000 C   0  0
   22.7509  -14.2044    0.0000 C   0  0
   21.5407  -14.9031    0.0000 C   0  0
   21.5407  -16.3005    0.0000 C   0  0
   22.7509  -16.9992    0.0000 C   0  0
   23.9610  -16.3005    0.0000 C   0  0
   25.1922  -12.7883    0.0000 N   0  0
   20.3421  -16.9928    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 21 25  1  0
M  END
> <Source_Id>
C06878

> <Synonyms>
Cefadroxil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefadroxil

> <Canonical_Smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
4366

> <Molecular_Formula>
C16H17N3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.088893

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   27.2792  -14.8876    0.0000 C   0  0  2  0  0  0
   27.2792  -16.2863    0.0000 N   0  0
   28.4906  -16.9855    0.0000 C   0  0
   29.7019  -16.2863    0.0000 C   0  0
   29.7019  -14.8876    0.0000 C   0  0
   28.4906  -14.1883    0.0000 S   0  0
   25.8804  -14.8876    0.0000 C   0  0  1  0  0  0
   25.8804  -16.2863    0.0000 C   0  0
   24.6692  -14.1883    0.0000 N   0  0
   23.4577  -14.8876    0.0000 C   0  0
   23.4577  -16.2863    0.0000 O   0  0
   24.6692  -16.9855    0.0000 O   0  0
   22.2464  -14.1883    0.0000 C   0  0  1  0  0  0
   30.9319  -16.9967    0.0000 C   0  0
   28.4906  -18.3841    0.0000 C   0  0
   27.2624  -19.0933    0.0000 O   0  0
   29.6850  -19.0739    0.0000 O   0  0
   21.0155  -14.8993    0.0000 C   0  0
   19.8056  -14.2008    0.0000 C   0  0
   18.5958  -14.8993    0.0000 C   0  0
   18.5958  -16.2962    0.0000 C   0  0
   19.8056  -16.9947    0.0000 C   0  0
   21.0155  -16.2962    0.0000 C   0  0
   22.2464  -12.7850    0.0000 O   0  0
   32.1482  -16.2947    0.0000 S   0  0
   33.3592  -16.9942    0.0000 C   0  0
   33.8113  -18.3159    0.0000 N   0  0
   35.2108  -18.3680    0.0000 N   0  0
   35.6263  -16.9614    0.0000 N   0  0
   34.4835  -16.1532    0.0000 N   0  0
   34.5349  -14.7614    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
M  END
> <Source_Id>
C06879
DB01326

> <Synonyms>
Cefamandole
Cefamandole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefamandole

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
4367

> <Molecular_Formula>
C18H18N6O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.078011

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.5188  -14.5750    0.0000 C   0  0  2  0  0  0
   26.5188  -15.9707    0.0000 N   0  0
   27.7277  -16.6683    0.0000 C   0  0
   28.9363  -15.9707    0.0000 C   0  0
   28.9363  -14.5750    0.0000 C   0  0
   27.7277  -13.8771    0.0000 S   0  0
   25.1230  -14.5750    0.0000 C   0  0  1  0  0  0
   25.1230  -15.9707    0.0000 C   0  0
   23.9144  -13.8771    0.0000 N   0  0
   22.7055  -14.5750    0.0000 C   0  0
   22.7055  -15.9707    0.0000 O   0  0
   23.9144  -16.6683    0.0000 O   0  0
   21.4968  -13.8771    0.0000 C   0  0
   30.1636  -16.6795    0.0000 C   0  0
   27.7277  -18.0639    0.0000 C   0  0
   26.5020  -18.7717    0.0000 O   0  0
   28.9193  -18.7522    0.0000 O   0  0
   20.2686  -14.5866    0.0000 N   0  0
   31.3773  -15.9791    0.0000 S   0  0
   32.5857  -16.6770    0.0000 C   0  0
   33.0217  -18.0015    0.0000 N   0  0
   34.4184  -18.0003    0.0000 N   0  0
   34.8488  -16.6716    0.0000 N   0  0
   33.7181  -15.8517    0.0000 S   0  0
   36.2445  -16.6402    0.0000 C   0  0
   19.1170  -13.7757    0.0000 C   0  0
   17.9853  -14.6206    0.0000 N   0  0
   18.4390  -15.9580    0.0000 N   0  0
   19.8512  -15.9399    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 18 29  2  0
M  END
> <Source_Id>
C06880

> <Synonyms>
Cefazolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefazolin

> <Canonical_Smiles>
CN1=NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4=NN=NC4)C3=O)C(=O)O)S1

> <MMDid>
4368

> <Molecular_Formula>
C13H15N9O4S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.040914

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   34.3647  -18.5644    0.0000 C   0  0  2  0  0  0
   34.3647  -19.9537    0.0000 N   0  0
   35.5679  -20.6481    0.0000 C   0  0
   36.7710  -19.9537    0.0000 C   0  0
   36.7710  -18.5644    0.0000 C   0  0
   35.5679  -17.8698    0.0000 S   0  0
   32.9753  -18.5644    0.0000 C   0  0  1  0  0  0
   32.9753  -19.9537    0.0000 C   0  0
   31.7724  -17.8698    0.0000 N   0  0
   30.5690  -18.5644    0.0000 C   0  0
   30.5690  -19.9537    0.0000 O   0  0
   31.7724  -20.6481    0.0000 O   0  0
   29.3658  -17.8698    0.0000 C   0  0
   37.9926  -20.6592    0.0000 C   0  0
   28.1434  -18.5760    0.0000 C   0  0
   39.2007  -19.9620    0.0000 C   0  0
   27.0207  -17.7353    0.0000 C   0  0
   25.8700  -18.5429    0.0000 S   0  0
   26.2823  -19.9567    0.0000 C   0  0
   27.6880  -19.9100    0.0000 N   0  0
   29.3657  -16.4591    0.0000 N   0  0
   35.5679  -22.0601    0.0000 C   0  0
   34.3608  -22.7569    0.0000 O   0  0
   36.7875  -22.7641    0.0000 O   0  0
   25.4270  -21.0941    0.0000 N   0  0
   30.6077  -15.7419    0.0000 O   0  0
   30.6076  -14.3501    0.0000 C   0  0
   31.8068  -13.6576    0.0000 C   0  0
   32.9958  -14.3441    0.0000 O   0  0
   31.8068  -12.2503    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <Source_Id>
C06881

> <Synonyms>
Cefixime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefixime

> <Canonical_Smiles>
Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C

> <MMDid>
4369

> <Molecular_Formula>
C16H15N5O7S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.041292

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   25.8855  -14.8910    0.0000 C   0  0  2  0  0  0
   25.8855  -16.2900    0.0000 N   0  0
   27.0971  -16.9894    0.0000 C   0  0
   28.3088  -16.2900    0.0000 C   0  0
   28.3088  -14.8910    0.0000 C   0  0
   27.0971  -14.1915    0.0000 S   0  0
   24.4864  -14.8910    0.0000 C   0  0  1  0  0  0
   24.4864  -16.2900    0.0000 C   0  0
   23.2750  -14.1915    0.0000 N   0  0
   22.0632  -14.8910    0.0000 C   0  0
   22.0632  -16.2900    0.0000 O   0  0
   23.2750  -16.9894    0.0000 O   0  0
   20.8516  -14.1915    0.0000 C   0  0  1  0  0  0
   29.5390  -17.0005    0.0000 C   0  0
   27.0971  -18.3882    0.0000 C   0  0
   25.8687  -19.0977    0.0000 O   0  0
   28.2918  -19.0782    0.0000 O   0  0
   19.6205  -14.9026    0.0000 C   0  0
   18.4103  -14.2039    0.0000 C   0  0
   17.2002  -14.9026    0.0000 C   0  0
   17.2002  -16.2998    0.0000 C   0  0
   18.4103  -16.9986    0.0000 C   0  0
   19.6205  -16.2998    0.0000 C   0  0
   20.8516  -12.7878    0.0000 O   0  0
   30.7555  -16.2984    0.0000 S   0  0
   31.9669  -16.9981    0.0000 C   0  0
   32.3908  -18.2438    0.0000 N   0  0
   33.7904  -18.2742    0.0000 N   0  0
   34.2520  -16.9525    0.0000 N   0  0
   33.1375  -16.1052    0.0000 N   0  0
   33.1362  -14.6947    0.0000 C   0  0
   34.3331  -14.0023    0.0000 S   0  0
   35.5460  -13.3021    0.0000 O   0  0
   33.6283  -12.7824    0.0000 O   0  0
   35.0294  -15.2074    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <Source_Id>
C06882

> <Synonyms>
Cefonicid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefonicid

> <Canonical_Smiles>
O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)c4ccccc4

> <MMDid>
4370

> <Molecular_Formula>
C18H18N6O8S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.034827

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   29.6817  -17.0783    0.0000 C   0  0  2  0  0  0
   29.6817  -18.4719    0.0000 N   0  0
   30.8886  -19.1685    0.0000 C   0  0
   32.0955  -18.4719    0.0000 C   0  0
   32.0955  -17.0783    0.0000 C   0  0
   30.8886  -16.3814    0.0000 S   0  0
   28.2879  -17.0783    0.0000 C   0  0  1  0  0  0
   28.2879  -18.4719    0.0000 C   0  0
   27.0812  -16.3814    0.0000 N   0  0
   25.8741  -17.0783    0.0000 C   0  0
   25.8741  -18.4719    0.0000 O   0  0
   27.0812  -19.1685    0.0000 O   0  0
   24.6673  -16.3814    0.0000 C   0  0  2  0  0  0
   33.3209  -19.1797    0.0000 C   0  0
   30.8886  -20.5619    0.0000 C   0  0
   29.6649  -21.2685    0.0000 O   0  0
   32.0786  -21.2491    0.0000 O   0  0
   23.4408  -17.0898    0.0000 N   0  0
   22.2354  -16.3938    0.0000 C   0  0
   21.0300  -17.0898    0.0000 N   0  0
   34.5327  -18.4802    0.0000 S   0  0
   35.7393  -19.1771    0.0000 C   0  0
   36.1247  -20.5129    0.0000 N   0  0
   37.5184  -20.4935    0.0000 N   0  0
   37.9972  -19.2538    0.0000 N   0  0
   36.8994  -18.3937    0.0000 N   0  0
   22.2355  -15.0005    0.0000 O   0  0
   19.8332  -16.3988    0.0000 C   0  0
   18.6259  -17.0957    0.0000 C   0  0
   18.6258  -18.4898    0.0000 N   0  0
   19.8227  -19.1808    0.0000 C   0  0
   21.0299  -18.4840    0.0000 C   0  0
   19.8332  -15.0007    0.0000 O   0  0
   17.4000  -16.3877    0.0000 O   0  0
   17.4037  -19.1955    0.0000 C   0  0
   16.2018  -18.5019    0.0000 C   0  0
   36.8784  -16.9810    0.0000 C   0  0
   24.6675  -14.9334    0.0000 C   0  0
   25.8873  -14.2292    0.0000 C   0  0
   25.8873  -12.8087    0.0000 C   0  0
   24.6573  -12.0984    0.0000 C   0  0
   23.4375  -12.8027    0.0000 C   0  0
   23.4374  -14.2230    0.0000 C   0  0
   24.6574  -10.6720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 22 26  1  0
 19 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 32  1  0
 28 33  2  0
 29 34  2  0
 30 35  1  0
 35 36  1  0
 26 37  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 44  1  0
 13 38  1  6
M  END
> <Source_Id>
C06883

> <Synonyms>
Cefoperazone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefoperazone

> <Canonical_Smiles>
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O

> <MMDid>
4371

> <Molecular_Formula>
C25H27N9O8S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.142403

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   26.7060  -15.2843    0.0000 C   0  0  2  0  0  0
   26.7060  -16.6717    0.0000 N   0  0
   27.9075  -17.3652    0.0000 C   0  0
   29.1091  -16.6717    0.0000 C   0  0
   29.1091  -15.2843    0.0000 C   0  0
   27.9075  -14.5906    0.0000 S   0  0
   25.3186  -15.2843    0.0000 C   0  0  1  0  0  0
   25.3186  -16.6717    0.0000 C   0  0
   24.1172  -14.5906    0.0000 N   0  0
   22.9157  -15.2843    0.0000 C   0  0
   22.9157  -16.6717    0.0000 O   0  0
   24.1172  -17.3652    0.0000 O   0  0
   21.7143  -14.5906    0.0000 C   0  0
   30.3289  -17.3763    0.0000 C   0  0
   27.9075  -18.7525    0.0000 C   0  0
   26.6893  -19.4560    0.0000 O   0  0
   29.0922  -19.4364    0.0000 O   0  0
   20.4933  -15.2959    0.0000 C   0  0
   31.5352  -16.6800    0.0000 S   0  0
   32.7364  -17.3738    0.0000 C   0  0
   33.2077  -18.6776    0.0000 N   0  0
   34.5953  -18.7061    0.0000 N   0  0
   34.9842  -17.3027    0.0000 N   0  0
   33.8368  -16.5212    0.0000 N   0  0
   33.8368  -15.1083    0.0000 C   0  0
   35.0798  -14.3908    0.0000 C   0  0
   36.2838  -15.0862    0.0000 O   0  0
   35.0801  -12.9675    0.0000 O   0  0
   19.2447  -14.5750    0.0000 C   0  0
   18.0177  -15.2834    0.0000 C   0  0
   18.0176  -16.7003    0.0000 C   0  0
   19.2662  -17.4213    0.0000 C   0  0
   20.4932  -16.7128    0.0000 C   0  0
   19.2449  -13.1797    0.0000 C   0  0
   18.0254  -12.4753    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 18 33  1  0
 29 34  1  0
 34 35  1  0
M  END
> <Source_Id>
C06884
DB00923

> <Synonyms>
Ceforanide
Ceforanide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ceforanide

> <Canonical_Smiles>
NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O

> <MMDid>
4372

> <Molecular_Formula>
C20H21N7O6S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.099475

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   32.7077  -17.8441    0.0000 C   0  0  2  0  0  0
   32.7077  -19.2440    0.0000 N   0  0
   33.8977  -19.9440    0.0000 C   0  0
   35.0877  -19.2440    0.0000 C   0  0
   35.0877  -17.8441    0.0000 C   0  0
   33.8977  -17.1441    0.0000 S   0  0
   31.3078  -17.8441    0.0000 C   0  0  1  0  0  0
   31.3078  -19.2440    0.0000 C   0  0
   30.0477  -17.1441    0.0000 N   0  0
   28.8577  -17.8441    0.0000 C   0  0
   28.8577  -19.2440    0.0000 O   0  0
   30.0477  -19.9440    0.0000 O   0  0
   27.6677  -17.1441    0.0000 C   0  0
   36.3477  -19.9440    0.0000 C   0  0
   26.4077  -17.8441    0.0000 C   0  0
   25.3577  -17.0040    0.0000 C   0  0
   24.1678  -17.7740    0.0000 S   0  0
   24.5878  -19.1741    0.0000 C   0  0
   25.9877  -19.1741    0.0000 N   0  0
   27.6677  -15.7440    0.0000 N   0  0
   33.8977  -21.3440    0.0000 C   0  0
   35.0877  -22.0441    0.0000 O   0  0
   32.6378  -22.0441    0.0000 O   0  0
   23.7477  -20.2940    0.0000 N   0  0
   37.5528  -19.2214    0.0000 O   0  0
   38.7738  -19.8996    0.0000 C   0  0
   39.9585  -19.1889    0.0000 C   0  0
   38.7738  -21.2997    0.0000 O   0  0
   28.8670  -15.0580    0.0000 O   0  0
   28.8670  -13.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C06885

> <Synonyms>
Cefotaxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefotaxime

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3

> <MMDid>
4373

> <Molecular_Formula>
C16H17N5O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.056942

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   28.1355  -16.1360    0.0000 C   0  0  2  0  0  0
   28.1355  -17.5059    0.0000 N   0  0
   29.3219  -18.1907    0.0000 C   0  0
   30.5083  -17.5059    0.0000 C   0  0
   30.5083  -16.1360    0.0000 C   0  0
   29.3219  -15.4510    0.0000 S   0  0
   26.7655  -16.1360    0.0000 C   0  0  1  0  0  0
   26.7655  -17.5059    0.0000 C   0  0
   25.5793  -15.4510    0.0000 N   0  0
   24.3929  -16.1360    0.0000 C   0  0
   24.3929  -17.5059    0.0000 O   0  0
   25.5793  -18.1907    0.0000 O   0  0
   23.2066  -15.4510    0.0000 C   0  0
   31.7127  -18.2017    0.0000 C   0  0
   29.3219  -19.5605    0.0000 C   0  0
   28.1190  -20.2551    0.0000 O   0  0
   30.4916  -20.2358    0.0000 O   0  0
   32.9038  -17.5141    0.0000 S   0  0
   34.0899  -18.1992    0.0000 C   0  0
   34.5552  -19.4865    0.0000 N   0  0
   35.9254  -19.4447    0.0000 N   0  0
   36.3095  -18.1289    0.0000 N   0  0
   35.1764  -17.3573    0.0000 N   0  0
   26.7655  -13.9436    0.0000 O   0  0
   27.9493  -13.2601    0.0000 C   0  0
   35.1764  -15.9622    0.0000 C   0  0
   22.8474  -14.1101    0.0000 S   0  0
   21.5065  -14.4693    0.0000 C   0  0
   21.8657  -15.8102    0.0000 S   0  0
   20.2771  -13.7590    0.0000 C   0  0
   19.0656  -14.4579    0.0000 C   0  0
   20.2777  -12.3790    0.0000 C   0  0
   17.8878  -13.7775    0.0000 N   0  0
   19.0647  -15.8762    0.0000 O   0  0
   21.4976  -11.6755    0.0000 O   0  0
   19.0743  -11.6836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
  7 24  1  6
 24 25  1  0
 23 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 13 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  2  0
M  END
> <Source_Id>
C06886

> <Synonyms>
Cefotetan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefotetan

> <Canonical_Smiles>
CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
4374

> <Molecular_Formula>
C17H17N7O8S4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.002147

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   27.7461  -15.3839    0.0000 C   0  0  2  0  0  0
   27.7461  -16.7490    0.0000 N   0  0
   28.9283  -17.4313    0.0000 C   0  0
   30.1104  -16.7490    0.0000 C   0  0
   30.1104  -15.3839    0.0000 C   0  0
   28.9283  -14.7015    0.0000 S   0  0
   26.3810  -15.3839    0.0000 C   0  0  1  0  0  0
   26.3810  -16.7490    0.0000 C   0  0
   25.1991  -14.7015    0.0000 N   0  0
   24.0170  -15.3839    0.0000 C   0  0
   24.0170  -16.7490    0.0000 O   0  0
   25.1991  -17.4313    0.0000 O   0  0
   22.8349  -14.7015    0.0000 C   0  0
   31.3106  -17.4423    0.0000 C   0  0
   28.9283  -18.7961    0.0000 C   0  0
   27.7297  -19.4882    0.0000 O   0  0
   30.0937  -19.4691    0.0000 O   0  0
   26.3810  -13.1996    0.0000 O   0  0
   27.5606  -12.5184    0.0000 C   0  0
   32.4982  -16.7572    0.0000 O   0  0
   33.6989  -17.4511    0.0000 C   0  0
   34.8805  -16.7695    0.0000 N   0  0
   33.6986  -18.8617    0.0000 O   0  0
   21.6426  -15.3894    0.0000 C   0  0
   20.5184  -14.5554    0.0000 S   0  0
   19.3798  -15.3651    0.0000 C   0  0
   19.7979  -16.6982    0.0000 C   0  0
   21.1950  -16.7125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  6
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 24 28  2  0
M  END
> <Source_Id>
C06887

> <Synonyms>
Cefoxitin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefoxitin

> <Canonical_Smiles>
CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N

> <MMDid>
4375

> <Molecular_Formula>
C16H17N3O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.050794

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   28.9784  -14.8977    0.0000 C   0  0  2  0  0  0
   28.9784  -16.2974    0.0000 N   0  0
   30.1906  -16.9971    0.0000 C   0  0
   31.4028  -16.2974    0.0000 C   0  0
   31.4028  -14.8977    0.0000 C   0  0
   30.1906  -14.1979    0.0000 S   0  0
   27.5787  -14.8977    0.0000 C   0  0  1  0  0  0
   27.5787  -16.2974    0.0000 C   0  0
   26.3666  -14.1979    0.0000 N   0  0
   25.1541  -14.8977    0.0000 C   0  0
   25.1541  -16.2974    0.0000 O   0  0
   26.3666  -16.9971    0.0000 O   0  0
   23.9420  -14.1979    0.0000 C   0  0  1  0  0  0
   32.6336  -17.0083    0.0000 C   0  0
   30.1906  -18.3967    0.0000 C   0  0
   28.9615  -19.1064    0.0000 O   0  0
   31.3858  -19.0869    0.0000 O   0  0
   22.7103  -14.9094    0.0000 C   0  0
   21.4997  -14.2104    0.0000 C   0  0
   20.2890  -14.9094    0.0000 C   0  0
   20.2890  -16.3073    0.0000 C   0  0
   21.4997  -17.0063    0.0000 C   0  0
   22.7103  -16.3073    0.0000 C   0  0
   23.9420  -12.7937    0.0000 N   0  0
   19.0899  -16.9999    0.0000 O   0  0
   33.8427  -16.3104    0.0000 C   0  0
   35.0441  -17.0045    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 21 25  1  0
 14 26  2  0
 26 27  1  0
M  END
> <Source_Id>
C06888
DB01150

> <Synonyms>
Cefprozil
 Cefprozil anhydrous
Cefprozil

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefprozil

> <Canonical_Smiles>
C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
4376

> <Molecular_Formula>
C18H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.104543

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   32.7765  -19.2597    0.0000 C   0  0  2  0  0  0
   32.7765  -20.6604    0.0000 N   0  0
   33.9671  -21.3607    0.0000 C   0  0
   35.1577  -20.6604    0.0000 C   0  0
   35.1577  -19.2597    0.0000 C   0  0
   33.9671  -18.5594    0.0000 S   0  0
   31.3758  -19.2597    0.0000 C   0  0  1  0  0  0
   31.3758  -20.6604    0.0000 C   0  0
   30.1152  -18.5594    0.0000 N   0  0
   28.9246  -19.2597    0.0000 C   0  0
   28.9246  -20.6604    0.0000 O   0  0
   30.1152  -21.3607    0.0000 O   0  0
   27.7340  -18.5594    0.0000 C   0  0
   36.4184  -21.3607    0.0000 C   0  0
   26.4734  -19.2597    0.0000 C   0  0
   25.4229  -18.4193    0.0000 C   0  0
   24.2323  -19.1897    0.0000 S   0  0
   24.6525  -20.5904    0.0000 C   0  0
   26.0532  -20.5904    0.0000 N   0  0
   27.7340  -17.1587    0.0000 N   0  0
   33.9671  -22.7614    0.0000 C   0  0
   35.1577  -23.4618    0.0000 O   0  5
   32.7065  -23.4618    0.0000 O   0  0
   23.8121  -21.7109    0.0000 N   0  0
   37.6089  -20.5904    0.0000 N   0  3
   38.7995  -21.2907    0.0000 C   0  0
   39.9901  -20.5904    0.0000 C   0  0
   39.9901  -19.1897    0.0000 C   0  0
   38.7995  -18.4893    0.0000 C   0  0
   37.6089  -19.1897    0.0000 C   0  0
   28.9246  -16.4583    0.0000 O   0  0
   28.9246  -15.0576    0.0000 C   0  0
   28.9246  -13.6569    0.0000 C   0  0
   30.3253  -15.0576    0.0000 C   0  0
   27.5239  -15.0576    0.0000 C   0  0
   31.0257  -16.2482    0.0000 O   0  0
   31.0257  -13.8670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 20 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 34 36  1  0
 34 37  2  0
M  CHG  2  22  -1  25   1
M  END
> <Source_Id>
C06889
DB00438

> <Synonyms>
Ceftazidime
Ceftazidime

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ceftazidime

> <Canonical_Smiles>
CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4)C(=O)O

> <MMDid>
4377

> <Molecular_Formula>
C22H22N6O7S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.099141

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   28.3762  -18.8054    0.0000 C   0  0  2  0  0  0
   28.3762  -20.1969    0.0000 N   0  0
   29.5815  -20.8926    0.0000 C   0  0
   30.7865  -20.1969    0.0000 C   0  0
   30.7865  -18.8054    0.0000 C   0  0
   29.5815  -18.1097    0.0000 S   0  0
   26.9846  -18.8054    0.0000 C   0  0  1  0  0  0
   26.9846  -20.1969    0.0000 C   0  0
   25.7798  -18.1097    0.0000 N   0  0
   24.5746  -18.8054    0.0000 C   0  0
   24.5746  -20.1969    0.0000 O   0  0
   25.7798  -20.8926    0.0000 O   0  0
   23.3694  -18.1097    0.0000 C   0  0
   22.1451  -18.8170    0.0000 C   0  0
   21.0127  -17.9852    0.0000 C   0  0
   19.8670  -18.8035    0.0000 S   0  0
   20.2912  -20.2160    0.0000 C   0  0
   21.6991  -20.1574    0.0000 N   0  0
   23.3693  -16.6968    0.0000 N   0  0
   29.5815  -22.3009    0.0000 C   0  0
   30.7972  -23.0028    0.0000 O   0  0
   28.3673  -23.0020    0.0000 O   0  0
   19.4862  -21.3463    0.0000 N   0  0
   24.5751  -16.0008    0.0000 O   0  0
   24.5751  -14.6008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
 13 19  2  0
  3 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 19 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C06890
DB01332

> <Synonyms>
Ceftizoxime
Ceftizoxime

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ceftizoxime

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)\c3csc(N)n3

> <MMDid>
4378

> <Molecular_Formula>
C13H13N5O5S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.035812

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.5862    0.3379    0.0000 C   0  0  2  0  0  0
   -0.5862   -0.4862    0.0000 C   0  0  2  0  0  0
    0.1310    0.7517    0.0000 C   0  0
   -1.3000    0.7517    0.0000 O   0  0
    0.1310   -0.9000    0.0000 C   0  0  1  0  0  0
   -1.3000   -0.9000    0.0000 O   0  0
    0.8414    0.3379    0.0000 C   0  0
    0.1310    1.5759    0.0000 O   0  0
    0.8414   -0.4862    0.0000 C   0  0
    0.1310   -1.7241    0.0000 O   0  0
    1.5586    0.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7  9  2  0
M  END
> <Source_Id>
C06891

> <Synonyms>
D-2,3-Diketo 4-deoxy-epi-inositol
 DKDI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-2,3-Diketo 4-deoxy-epi-inositol

> <Canonical_Smiles>
O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O

> <MMDid>
4379

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   -0.2414    0.1379    0.0000 C   0  0  1  0  0  0
    0.4793   -0.2759    0.0000 C   0  0  1  0  0  0
   -0.9586   -0.2759    0.0000 C   0  0
   -0.2414    0.9655    0.0000 O   0  0
    1.1966    0.1379    0.0000 C   0  0
    0.4793   -1.1035    0.0000 O   0  0
   -1.6759    0.1379    0.0000 C   0  0
    1.9172   -0.2759    0.0000 C   0  0
    1.1966    0.9655    0.0000 O   0  0
   -2.3966   -0.2759    0.0000 O   0  0
   -1.6759    0.9655    0.0000 O   0  0
    1.9172   -1.1000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
M  END
> <Source_Id>
C06892

> <Synonyms>
2-Deoxy-5-keto-D-gluconic acid
 DKH

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-5-keto-D-gluconic acid

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)CC(=O)O

> <MMDid>
4380

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   -0.2586    0.0000    0.0000 C   0  0  2  0  0  0
    0.4621    0.4103    0.0000 C   0  0
   -0.9759    0.4103    0.0000 C   0  0  1  0  0  0
   -0.2586   -0.8310    0.0000 O   0  0
    1.1793    0.0000    0.0000 C   0  0
    0.4621    1.2414    0.0000 O   0  0
   -1.6965    0.0000    0.0000 C   0  0
   -0.9759    1.2414    0.0000 O   0  0
    1.1828   -0.8241    0.0000 O   0  0
   -2.4138    0.4103    0.0000 C   0  0
    2.0069   -0.8241    0.0000 P   0  0
   -3.1310    0.0000    0.0000 O   0  0
   -2.4138    1.2414    0.0000 O   0  0
    2.8310   -0.8241    0.0000 O   0  0
    2.0000   -1.6517    0.0000 O   0  0
    2.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
M  END
> <Source_Id>
C06893

> <Synonyms>
2-Deoxy-5-keto-D-gluconic acid 6-phosphate
 DKHP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-5-keto-D-gluconic acid 6-phosphate

> <Canonical_Smiles>
O[C@H](CC(=O)O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
4381

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   32.5347  -18.5627    0.0000 C   0  0  2  0  0  0
   32.5347  -19.9582    0.0000 N   0  0
   33.7435  -20.6559    0.0000 C   0  0
   34.9521  -19.9582    0.0000 C   0  0
   34.9521  -18.5627    0.0000 C   0  0
   33.7435  -17.8648    0.0000 S   0  0
   31.1390  -18.5627    0.0000 C   0  0  1  0  0  0
   31.1390  -19.9582    0.0000 C   0  0
   29.9305  -17.8648    0.0000 N   0  0
   28.7218  -18.5627    0.0000 C   0  0
   28.7218  -19.9582    0.0000 O   0  0
   29.9305  -20.6559    0.0000 O   0  0
   27.5130  -17.8648    0.0000 C   0  0
   36.1791  -20.6671    0.0000 C   0  0
   33.7435  -22.0513    0.0000 C   0  0
   32.5179  -22.7590    0.0000 O   0  0
   34.9351  -22.7395    0.0000 O   0  0
   26.2850  -18.5743    0.0000 C   0  0
   25.1336  -17.7635    0.0000 O   0  0
   24.0020  -18.6083    0.0000 C   0  0
   24.4557  -19.9455    0.0000 C   0  0
   25.8677  -19.9274    0.0000 C   0  0
   27.5129  -16.4479    0.0000 N   0  0
   37.4050  -19.9599    0.0000 O   0  0
   38.5897  -20.6445    0.0000 C   0  0
   39.7826  -19.9561    0.0000 N   0  0
   38.5893  -22.0472    0.0000 O   0  0
   28.7250  -15.7481    0.0000 O   0  0
   28.7252  -14.3465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 22  2  0
 13 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C06894

> <Synonyms>
Cefuroxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefuroxime

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3occc3

> <MMDid>
4382

> <Molecular_Formula>
C16H16N4O8S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.068887

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   29.5838  -14.8853    0.0000 C   0  0  2  0  0  0
   29.5838  -16.2838    0.0000 N   0  0
   30.7949  -16.9829    0.0000 C   0  0
   32.0061  -16.2838    0.0000 C   0  0
   32.0061  -14.8853    0.0000 C   0  0
   30.7949  -14.1860    0.0000 S   0  0
   28.1852  -14.8853    0.0000 C   0  0  1  0  0  0
   28.1852  -16.2838    0.0000 C   0  0
   26.9741  -14.1860    0.0000 N   0  0
   25.7628  -14.8853    0.0000 C   0  0
   25.7628  -16.2838    0.0000 O   0  0
   26.9741  -16.9829    0.0000 O   0  0
   24.5517  -14.1860    0.0000 C   0  0  1  0  0  0
   33.2359  -16.9941    0.0000 C   0  0
   30.7949  -18.3813    0.0000 C   0  0
   29.5670  -19.0904    0.0000 O   0  0
   31.9891  -19.0709    0.0000 O   0  0
   23.3210  -14.8969    0.0000 C   0  0
   22.1114  -14.1985    0.0000 C   0  0
   20.9017  -14.8969    0.0000 C   0  0
   20.9017  -16.2937    0.0000 C   0  0
   22.1114  -16.9921    0.0000 C   0  0
   23.3210  -16.2937    0.0000 C   0  0
   24.5517  -12.7829    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
M  END
> <Source_Id>
C06895
DB00567

> <Synonyms>
Cephalexin
 Cefalexin
Cephalexin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cephalexin

> <Canonical_Smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
4383

> <Molecular_Formula>
C16H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.093978

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   28.3965  -15.2359    0.0000 C   0  0  2  0  0  0
   28.3965  -16.6345    0.0000 N   0  0
   29.6078  -17.3337    0.0000 C   0  0
   30.8191  -16.6345    0.0000 C   0  0
   30.8191  -15.2359    0.0000 C   0  0
   29.6078  -14.5367    0.0000 S   0  0
   26.9979  -15.2359    0.0000 C   0  0  1  0  0  0
   26.9979  -16.6345    0.0000 C   0  0
   25.7868  -14.5367    0.0000 N   0  0
   24.5755  -15.2359    0.0000 C   0  0
   24.5755  -16.6345    0.0000 O   0  0
   25.7868  -17.3337    0.0000 O   0  0
   23.3643  -14.5367    0.0000 C   0  0
   32.0489  -17.3448    0.0000 C   0  0
   29.6078  -18.7322    0.0000 C   0  0
   28.3798  -19.4414    0.0000 O   0  0
   30.8020  -19.4219    0.0000 O   0  0
   22.1335  -15.2477    0.0000 S   0  0
   33.2650  -16.6429    0.0000 O   0  0
   34.4770  -17.3426    0.0000 C   0  0
   35.6890  -16.6429    0.0000 C   0  0
   34.4774  -18.7671    0.0000 O   0  0
   20.9394  -14.5589    0.0000 C   0  0
   20.9388  -13.1737    0.0000 C   0  0
   19.7247  -12.4733    0.0000 C   0  0
   18.5112  -13.1746    0.0000 N   0  0
   18.5118  -14.5599    0.0000 C   0  0
   19.7258  -15.2602    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  END
> <Source_Id>
C06896
DB01139

> <Synonyms>
Cephapirin
Cephapirin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cephapirin

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O

> <MMDid>
4384

> <Molecular_Formula>
C17H17N3O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.055879

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   29.5869  -14.8856    0.0000 C   0  0  2  0  0  0
   29.5869  -16.2841    0.0000 N   0  0
   30.7981  -16.9832    0.0000 C   0  0
   32.0093  -16.2841    0.0000 C   0  0
   32.0093  -14.8856    0.0000 C   0  0
   30.7981  -14.1863    0.0000 S   0  0
   28.1883  -14.8856    0.0000 C   0  0  1  0  0  0
   28.1883  -16.2841    0.0000 C   0  0
   26.9774  -14.1863    0.0000 N   0  0
   25.7660  -14.8856    0.0000 C   0  0
   25.7660  -16.2841    0.0000 O   0  0
   26.9774  -16.9832    0.0000 O   0  0
   24.5549  -14.1863    0.0000 C   0  0  1  0  0  0
   33.2391  -16.9943    0.0000 C   0  0
   30.7981  -18.3815    0.0000 C   0  0
   29.5701  -19.0907    0.0000 O   0  0
   31.9923  -19.0712    0.0000 O   0  0
   23.3242  -14.8972    0.0000 C   0  0
   22.1144  -14.1987    0.0000 C   0  0
   20.9048  -14.8972    0.0000 C   0  0
   20.9048  -16.2938    0.0000 C   0  0
   22.1144  -16.9924    0.0000 C   0  0
   23.3242  -16.2938    0.0000 C   0  0
   24.5549  -12.7831    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 18 23  2  0
 13 24  1  1
M  END
> <Source_Id>
C06897
DB01333

> <Synonyms>
Cephradine
 Cefradine
Cefradine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cephradine

> <Canonical_Smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O

> <MMDid>
4385

> <Molecular_Formula>
C16H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.109628

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   26.0402  -15.9603    0.0000 C   0  0
   25.3402  -14.7478    0.0000 O   0  0
   25.3402  -17.1727    0.0000 O   0  0
   27.4402  -15.9603    0.0000 C   0  0
   28.1402  -17.1727    0.0000 Cl  0  0
   28.1402  -14.7478    0.0000 Cl  0  0
   28.8402  -15.9603    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  END
> <Source_Id>
C06899
C06899
D00265
DB01563

> <Synonyms>
Chloral hydrate
Chloral hydrate
Chloral hydrate (JP15/USP)
 Noctec (TN)
Chloral hydrate

> <Source>
KEGG_Compound
Edinburgh_SBML
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Chloral hydrate

> <Canonical_Smiles>
OC(O)C(Cl)(Cl)Cl

> <MMDid>
4386

> <Molecular_Formula>
C2H3Cl3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.91986313

$$$$

  SciTegic01210910582D

 34 35  0  0  0  0            999 V2000
   16.7754  -15.6229    0.0000 C   0  0
   17.9904  -16.3128    0.0000 N   0  0
   15.5683  -16.3205    0.0000 C   0  0
   16.7754  -14.2200    0.0000 C   0  0
   19.1973  -15.6152    0.0000 C   0  0
   14.3534  -15.6229    0.0000 C   0  0
   15.5683  -13.5145    0.0000 C   0  0
   20.4122  -16.3128    0.0000 N   0  0
   19.1973  -14.2200    0.0000 N   0  0
   14.3534  -14.2200    0.0000 C   0  0
   21.6269  -15.6152    0.0000 C   0  0
   13.1387  -13.5145    0.0000 Cl  0  0
   22.8418  -16.3128    0.0000 N   0  0
   21.6269  -14.2121    0.0000 N   0  0
   24.0567  -15.6152    0.0000 C   0  0
   25.2716  -16.3128    0.0000 C   0  0
   26.4865  -15.6152    0.0000 C   0  0
   27.7014  -16.3128    0.0000 C   0  0
   28.9084  -15.6152    0.0000 C   0  0
   30.1233  -16.3048    0.0000 C   0  0
   31.3382  -15.6072    0.0000 N   0  0
   32.5531  -16.3048    0.0000 C   0  0
   33.7678  -15.6072    0.0000 N   0  0
   32.5531  -17.7079    0.0000 N   0  0
   34.9827  -16.3048    0.0000 C   0  0
   36.1976  -15.6072    0.0000 N   0  0
   34.9827  -17.7079    0.0000 N   0  0
   37.4046  -16.3048    0.0000 C   0  0
   37.3968  -17.7000    0.0000 C   0  0
   38.6117  -15.5995    0.0000 C   0  0
   38.6117  -18.3975    0.0000 C   0  0
   39.8266  -16.2971    0.0000 C   0  0
   39.8266  -17.6922    0.0000 C   0  0
   41.0413  -18.3975    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 33 34  1  0
  7 10  1  0
 32 33  1  0
M  END
> <Source_Id>
C06902
D07668

> <Synonyms>
Chlorhexidine
Chlorhexidine (INN)
 Dentisept [veterinary] (TN)
 Merfen-incolore (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorhexidine

> <Canonical_Smiles>
Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <MMDid>
4387

> <Molecular_Formula>
C22H30Cl2N10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.20319542

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.4000  -17.6976    0.0000 C   0  0
   21.1884  -18.4000    0.0000 C   0  0
   23.6116  -18.4000    0.0000 C   0  0
   22.4000  -16.2987    0.0000 C   0  0
   21.1884  -19.7988    0.0000 C   0  0
   19.9769  -17.6976    0.0000 C   0  0
   23.6056  -19.7988    0.0000 C   0  0
   24.8231  -17.7034    0.0000 N   0  0
   23.6173  -15.5963    0.0000 C   0  0
   19.9769  -20.5011    0.0000 C   0  0
   18.7653  -18.4000    0.0000 C   0  0
   24.8172  -20.5011    0.0000 C   0  0
   26.0347  -18.4000    0.0000 C   0  0
   23.6173  -14.1976    0.0000 N   0  0
   18.7653  -19.7988    0.0000 C   0  0
   26.0287  -19.7988    0.0000 C   0  0
   24.8289  -13.5012    0.0000 C   0  0
   22.4058  -13.4952    0.0000 C   0  0
   17.5480  -20.5011    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 11 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C06905
HMDB01944
D07398
DB01114

> <Synonyms>
Chlorpheniramine
 Chlorphenamine
Chlorpheniramine
Chlorphenamine (INN)
 Chlorpheniramine
 Clofeniramina (TN)
Chlorpheniramine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Chlorpheniramine

> <Canonical_Smiles>
CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2

> <MMDid>
4388

> <Molecular_Formula>
C16H19ClN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.12367571

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   22.8265  -17.0415    0.0000 C   0  0
   22.8265  -18.4441    0.0000 C   0  0
   24.0411  -19.1454    0.0000 C   0  0
   25.2559  -18.4441    0.0000 C   0  0
   25.2559  -17.0415    0.0000 C   0  0
   24.0411  -16.3402    0.0000 C   0  0
   26.4706  -19.1454    0.0000 S   0  0
   27.6853  -18.4441    0.0000 C   0  0
   27.6853  -17.0415    0.0000 C   0  0
   26.4706  -16.3402    0.0000 N   0  0
   28.9001  -19.1454    0.0000 C   0  0
   30.1147  -18.4441    0.0000 C   0  0
   30.1147  -17.0415    0.0000 C   0  0
   28.9001  -16.3402    0.0000 C   0  0
   26.4706  -14.9375    0.0000 C   0  0
   27.6874  -14.2350    0.0000 C   0  0
   28.8861  -14.9273    0.0000 C   0  0
   30.0752  -14.2408    0.0000 N   0  0
   31.2689  -14.9303    0.0000 C   0  0
   30.0754  -12.8338    0.0000 C   0  0
   31.3335  -16.3379    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
M  END
> <Source_Id>
C06906
D00270
DB00477

> <Synonyms>
Chlorpromazine
Chlorpromazine (USP/INN)
 Thorazine (TN)
Chlorpromazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Chlorpromazine

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
4389

> <Molecular_Formula>
C17H19ClN2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.09574671

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   24.2641  -17.7556    0.0000 N   0  0
   24.2072  -19.1043    0.0000 C   0  0
   25.4114  -17.0445    0.0000 C   0  0
   23.0525  -17.0473    0.0000 C   0  0
   23.0599  -19.8153    0.0000 C   0  0
   25.4683  -15.6958    0.0000 N   0  0
   26.6231  -17.7528    0.0000 O   0  0
   23.1093  -15.6986    0.0000 C   0  0
   21.8483  -19.1070    0.0000 O   0  0
   23.0384  -21.1034    0.0000 C   0  0
   24.2567  -14.9875    0.0000 C   0  0
   20.7363  -19.7576    0.0000 C   0  0
   24.2781  -13.6994    0.0000 N   0  0
   19.5247  -19.0492    0.0000 P   0  0
   18.7455  -20.3820    0.0000 O   0  0
   18.1313  -18.2346    0.0000 O   0  0
   20.3747  -17.5952    0.0000 O   0  0
   24.2352  -21.7833    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
  8 11  1  0
 10 18  1  0
M  END
> <Source_Id>
C06909

> <Synonyms>
Cidofovir
 Cidofovir anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cidofovir

> <Canonical_Smiles>
NC1=NC(=O)N(CC(CO)OCP(=O)(O)O)C=C1

> <MMDid>
4390

> <Molecular_Formula>
C8H14N3O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.062024

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
   20.0892  -18.1293    0.0000 C   0  0
   21.3492  -17.4293    0.0000 N   0  0
   20.0892  -19.5292    0.0000 O   0  0
   22.5391  -18.1293    0.0000 C   0  0
   22.5391  -19.5292    0.0000 C   0  0
   23.7291  -17.4293    0.0000 C   0  0
   23.7291  -20.2292    0.0000 C   0  0
   21.2792  -20.2292    0.0000 O   0  0
   24.9191  -18.1293    0.0000 C   0  0
   24.9191  -19.5292    0.0000 N   0  0
   21.2792  -21.6291    0.0000 C   0  0
   26.1090  -20.2992    0.0000 C   0  0
   27.3690  -19.5992    0.0000 C   0  0
   28.5589  -20.2992    0.0000 C   0  0
   29.7489  -19.5992    0.0000 O   0  0
   31.0088  -20.2992    0.0000 C   0  0
   31.0088  -21.6991    0.0000 C   0  0
   32.1988  -19.5992    0.0000 C   0  0
   32.1988  -22.3991    0.0000 C   0  0
   33.3888  -20.3692    0.0000 C   0  0
   33.3888  -21.7691    0.0000 C   0  0
   34.6487  -22.4691    0.0000 F   0  0
   18.8827  -17.4193    0.0000 C   0  0
   18.8943  -16.0293    0.0000 C   0  0
   17.6877  -15.3193    0.0000 C   0  0
   16.4696  -16.0091    0.0000 C   0  0
   16.4580  -17.3991    0.0000 C   0  0
   17.6645  -18.1092    0.0000 C   0  0
   15.2572  -15.2955    0.0000 N   0  0
   15.2203  -18.0996    0.0000 Cl  0  0
   20.1162  -15.3374    0.0000 O   0  0
   21.2991  -16.0336    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  9 10  1  0
 20 21  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 26 29  1  0
 27 30  1  0
 24 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C06910
DB00604

> <Synonyms>
Cisapride
Cisapride

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cisapride

> <Canonical_Smiles>
COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC

> <MMDid>
4391

> <Molecular_Formula>
C23H29ClFN3O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.18306291

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   21.0000  -15.1900    0.0000 Pt  0  0
   22.4044  -15.1900    0.0000 Cl  0  0
   20.9942  -16.5885    0.0000 Cl  0  0
   20.9942  -13.7915    0.0000 N   0  3
   19.6015  -15.1842    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  CHG  2   4   1   5   1
M  END
> <Source_Id>
C06911

> <Synonyms>
Cisplatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cisplatin

> <Canonical_Smiles>
[NH3+][Pt]([NH3+])(Cl)Cl

> <MMDid>
4392

> <Molecular_Formula>
Cl2H6N2Pt

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
293.95183142

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
   23.8833  -17.3887    0.0000 C   0  0  1  0  0  0
   23.8833  -16.0209    0.0000 C   0  0  2  0  0  0
   22.6953  -18.0669    0.0000 C   0  0  2  0  0  0
   25.3829  -18.6689    0.0000 O   0  0
   22.6953  -15.3372    0.0000 C   0  0
   22.6953  -19.4347    0.0000 C   0  0  2  0  0  0
   21.6517  -17.1112    0.0000 C   0  0
   27.1667  -17.8800    0.0000 C   0  0  1  0  0  0
   22.6953  -13.9636    0.0000 C   0  0  2  0  0  0
   23.4371  -20.7966    0.0000 O   0  0
   21.5187  -20.1187    0.0000 C   0  0  2  0  0  0
   28.3145  -18.5996    0.0000 C   0  0  1  0  0  0
   27.1321  -16.5125    0.0000 O   0  0
   21.5187  -13.2855    0.0000 C   0  0
   23.8833  -13.2855    0.0000 C   0  0
   24.4688  -21.9151    0.0000 C   0  0  1  0  0  0
   20.3306  -19.4347    0.0000 C   0  0
   21.5187  -21.4862    0.0000 C   0  0
   29.5190  -17.9634    0.0000 C   0  0  2  0  0  0
   28.2738  -19.9712    0.0000 O   0  0
   28.4119  -15.8737    0.0000 C   0  0  1  0  0  0
   20.3306  -13.9636    0.0000 C   0  0  1  0  0  0
   21.5187  -11.9176    0.0000 O   0  0
   24.4688  -23.2772    0.0000 C   0  0
   25.6568  -21.2312    0.0000 O   0  0
   20.3306  -18.0669    0.0000 O   0  0
   19.2701  -20.3852    0.0000 O   0  0
   29.5650  -16.6020    0.0000 C   0  0
   28.4631  -14.5096    0.0000 C   0  0
   20.3306  -15.3372    0.0000 C   0  0  2  0  0  0
   19.1483  -13.2855    0.0000 C   0  0
   25.6568  -23.9668    0.0000 C   0  0  2  0  0  0
   26.8333  -21.9151    0.0000 C   0  0  2  0  0  0
   19.1483  -17.3887    0.0000 C   0  0  1  0  0  0
   19.1483  -16.0209    0.0000 C   0  0  2  0  0  0
   21.5187  -16.0209    0.0000 O   0  0
   26.8333  -23.2772    0.0000 C   0  0  2  0  0  0
   25.6568  -25.2940    0.0000 O   0  0
   28.0214  -21.2372    0.0000 C   0  0
   17.9660  -18.0669    0.0000 C   0  0
   17.8965  -16.5890    0.0000 C   0  0
   17.8965  -15.3313    0.0000 O   0  0
   28.0214  -23.9668    0.0000 O   0  0
   18.0008  -19.1912    0.0000 C   0  0
   25.0748  -16.7081    0.0000 C   0  0
   26.8817  -26.0017    0.0000 C   0  0
   24.4412  -24.6686    0.0000 C   0  0
   24.5852  -14.8054    0.0000 O   0  0
   25.9888  -14.8054    0.0000 C   0  0
   30.7298  -18.7218    0.0000 N   0  0
   31.9710  -18.0634    0.0000 C   0  0
   30.7488  -20.1402    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  8  4  1  6
  5  9  1  0
  6 10  1  6
  6 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  6
 16 10  1  6
 11 17  1  0
 11 18  1  1
 12 19  1  0
 12 20  1  1
 13 21  1  0
 14 22  1  0
 14 23  2  0
 16 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  2  0
 19 28  1  0
 21 29  1  6
 22 30  1  0
 22 31  1  1
 24 32  1  0
 25 33  1  0
 26 34  1  0
 30 35  1  0
 30 36  1  1
 32 37  1  0
 32 38  1  6
 33 39  1  1
 34 40  1  6
 35 41  1  6
 35 42  1  1
 37 43  1  6
 40 44  1  0
 21 28  1  0
 33 37  1  0
 34 35  1  0
  2 45  1  6
 38 46  1  0
 32 47  1  0
  2 48  1  1
 48 49  1  0
 19 50  1  6
 50 51  1  0
 50 52  1  0
M  END
> <Source_Id>
C06912
LMPK04000014
DB01211

> <Synonyms>
Clarithromycin
LMPK04000014
Clarithromycin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Clarithromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

> <MMDid>
4393

> <Molecular_Formula>
C38H69NO13

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.476894

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   27.6126  -13.0329    0.0000 C   0  0  2  0  0  0
   27.6126  -11.6320    0.0000 N   0  0
   26.3787  -10.9196    0.0000 C   0  0
   28.9449  -13.4658    0.0000 C   0  0
   29.7683  -12.3324    0.0000 C   0  0
   28.9449  -11.1992    0.0000 C   0  0
   20.3732  -15.8299    0.0000 C   0  0
   20.3732  -17.2307    0.0000 C   0  0
   21.5863  -17.9311    0.0000 C   0  0
   22.7996  -17.2307    0.0000 C   0  0
   22.7996  -15.8299    0.0000 C   0  0
   21.5863  -15.1295    0.0000 C   0  0
   24.0127  -15.1295    0.0000 C   0  0  2  0  0  0
   19.1601  -17.9311    0.0000 Cl  0  0
   24.0127  -13.7287    0.0000 O   0  0
   25.2279  -13.0271    0.0000 C   0  0
   26.4251  -13.7185    0.0000 C   0  0
   25.2258  -17.2307    0.0000 C   0  0
   25.2258  -15.8299    0.0000 C   0  0
   26.4390  -17.9311    0.0000 C   0  0
   27.6521  -17.2307    0.0000 C   0  0
   27.6521  -15.8299    0.0000 C   0  0
   26.4390  -15.1295    0.0000 C   0  0
   22.7996  -14.4291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  2  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
  8 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  2  0
 13 19  1  6
 13 24  1  1
  1 17  1  6
M  END
> <Source_Id>
C06913
DB00283

> <Synonyms>
Clemastine
Clemastine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clemastine

> <Canonical_Smiles>
CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
4394

> <Molecular_Formula>
C21H26ClNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.17029171

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   27.3507  -13.9292    0.0000 C   0  0  2  0  0  0
   27.3507  -15.3311    0.0000 C   0  0  1  0  0  0
   28.5657  -16.0320    0.0000 C   0  0  1  0  0  0
   29.7807  -15.3311    0.0000 C   0  0  2  0  0  0
   29.7807  -13.9292    0.0000 C   0  0  2  0  0  0
   28.5657  -13.2283    0.0000 O   0  0
   30.9956  -13.2283    0.0000 S   0  0
   30.9956  -11.8265    0.0000 C   0  0
   30.9956  -16.0320    0.0000 O   0  0
   28.5657  -17.4340    0.0000 O   0  0
   26.1358  -16.0320    0.0000 O   0  0
   26.1358  -13.2283    0.0000 C   0  0
   24.9208  -13.9292    0.0000 N   0  0
   26.1358  -11.8265    0.0000 C   0  0
   24.9208  -11.1255    0.0000 Cl  0  0
   27.3507  -11.1255    0.0000 C   0  0
   23.7059  -13.2283    0.0000 C   0  0
   22.4909  -13.9292    0.0000 C   0  0  1  0  0  0
   23.7059  -11.8265    0.0000 O   0  0
   21.3647  -13.1342    0.0000 N   0  0
   20.2453  -13.9571    0.0000 C   0  0
   20.6922  -15.2867    0.0000 C   0  0  1  0  0  0
   22.0761  -15.2798    0.0000 C   0  0
   21.3647  -11.7342    0.0000 C   0  0
   19.9983  -16.5027    0.0000 C   0  0
   18.6202  -16.5098    0.0000 C   0  0
   17.9221  -17.7337    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  1
  1 12  1  1
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 18 17  1  6
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C06914
DB01190

> <Synonyms>
Clindamycin
Clindamycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clindamycin

> <Canonical_Smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <MMDid>
4395

> <Molecular_Formula>
C18H33ClN2O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.17987171

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   22.0243  -15.5926    0.0000 N   0  0
   20.8063  -16.2919    0.0000 C   0  0
   23.2306  -16.3036    0.0000 C   0  0
   22.0302  -14.1940    0.0000 C   0  0
   20.8006  -17.6963    0.0000 C   0  0
   19.6000  -15.5867    0.0000 C   0  0
   23.2190  -17.7022    0.0000 C   0  0
   24.4486  -15.6100    0.0000 C   0  0
   23.2423  -13.5064    0.0000 C   0  0
   20.8123  -13.4947    0.0000 C   0  0
   22.0069  -18.3956    0.0000 N   0  0
   19.6000  -18.3899    0.0000 C   0  0
   18.3821  -16.2919    0.0000 C   0  0
   24.4253  -18.4073    0.0000 C   0  0
   25.6549  -16.3269    0.0000 C   0  0
   23.2480  -12.1077    0.0000 C   0  0
   20.8180  -12.0961    0.0000 C   0  0
   18.3821  -17.6963    0.0000 C   0  0
   17.1700  -15.5867    0.0000 N   0  0
   25.6432  -17.7254    0.0000 C   0  0
   22.0360  -11.3968    0.0000 C   0  0
   17.1700  -18.3899    0.0000 N   0  0
   17.1700  -14.1881    0.0000 C   0  0
   22.0417   -9.9981    0.0000 Cl  0  0
   15.9520  -17.6963    0.0000 C   0  0
   15.9578  -13.4888    0.0000 C   0  0
   18.3821  -13.4888    0.0000 C   0  0
   15.9520  -16.2977    0.0000 C   0  0
   14.7400  -18.3956    0.0000 C   0  0
   14.7400  -15.5926    0.0000 C   0  0
   13.5278  -17.6963    0.0000 C   0  0
   13.5278  -16.2977    0.0000 C   0  0
   12.3098  -15.5926    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 12 18  2  0
 13 19  2  0
 14 20  2  0
 16 21  2  0
 18 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 25 28  2  0
 25 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
  7 11  1  0
 13 18  1  0
 15 20  1  0
 17 21  1  0
 31 32  1  0
M  END
> <Source_Id>
C06915
D00278
DB00845

> <Synonyms>
Clofazimine
Clofazimine (JAN/USP/INN)
 Lamprene (TN)
Clofazimine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Clofazimine

> <Canonical_Smiles>
CC(C)\N=C\1/C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5

> <MMDid>
4396

> <Molecular_Formula>
C27H22Cl2N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.12215142

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   22.6146  -14.4198    0.0000 C   0  0
   23.8751  -13.7194    0.0000 O   0  0
   25.0656  -14.4198    0.0000 C   0  0
   26.2561  -13.7194    0.0000 C   0  0
   27.5167  -14.4198    0.0000 O   0  0
   26.2561  -12.3189    0.0000 O   0  0
   28.7072  -13.7194    0.0000 C   0  0
   29.8977  -14.4198    0.0000 C   0  0
   21.4240  -13.7194    0.0000 C   0  0
   20.1635  -14.4198    0.0000 C   0  0
   20.1635  -15.8204    0.0000 C   0  0
   21.3539  -16.5207    0.0000 C   0  0
   22.6146  -15.8204    0.0000 C   0  0
   18.9730  -16.4507    0.0000 Cl  0  0
   24.0771  -15.4082    0.0000 C   0  0
   26.0540  -15.4082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  1 13  1  0
 11 14  1  0
  3 15  1  0
  3 16  1  0
M  END
> <Source_Id>
C06916
D00279
DB00636

> <Synonyms>
Clofibrate
Clofibrate (JP15/USP/INN)
 Atromid-S (TN)
Clofibrate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Clofibrate

> <Canonical_Smiles>
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

> <MMDid>
4397

> <Molecular_Formula>
C12H15ClO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.07097271

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   13.0958  -15.8373    0.0000 C   0  0
   13.0958  -17.2395    0.0000 C   0  0
   14.2877  -17.9406    0.0000 C   0  0
   15.5496  -17.2395    0.0000 C   0  0
   15.5496  -15.8373    0.0000 C   0  0
   14.2877  -15.1362    0.0000 C   0  0
   17.9334  -17.2395    0.0000 C   0  0
   17.9334  -15.8373    0.0000 C   0  0
   16.7415  -15.1362    0.0000 C   0  0
   19.1953  -17.9406    0.0000 C   0  0
   20.3872  -17.2395    0.0000 C   0  0
   20.3872  -15.8373    0.0000 C   0  0
   19.1953  -15.1362    0.0000 C   0  0
   16.7415  -13.7340    0.0000 C   0  0
   21.6044  -17.9357    0.0000 O   0  0
   22.7947  -17.2418    0.0000 C   0  0
   23.9929  -17.9271    0.0000 C   0  0
   25.1760  -17.2376    0.0000 N   0  0
   26.3779  -17.9251    0.0000 C   0  0
   27.5592  -17.2366    0.0000 C   0  0
   25.1703  -15.8374    0.0000 C   0  0
   26.3701  -15.1381    0.0000 C   0  0
   17.9558  -13.0329    0.0000 Cl  0  0
   15.5272  -13.0329    0.0000 C   0  0
   15.5272  -11.6309    0.0000 C   0  0
   14.3128  -10.9298    0.0000 C   0  0
   13.0985  -11.6309    0.0000 C   0  0
   13.0985  -13.0329    0.0000 C   0  0
   14.3128  -13.7340    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 14 23  1  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
M  END
> <Source_Id>
C06917
DB00882

> <Synonyms>
Clomiphene
Clomifene

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clomiphene

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)\C(=C(/Cl)\c2ccccc2)\c3ccccc3

> <MMDid>
4398

> <Molecular_Formula>
C26H28ClNO

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.18594171

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   22.5908  -17.6931    0.0000 C   0  0
   21.7461  -16.5801    0.0000 C   0  0
   22.0823  -15.2192    0.0000 C   0  0
   23.3472  -14.6393    0.0000 N   0  0
   24.0009  -17.7184    0.0000 C   0  0
   24.6046  -15.2635    0.0000 C   0  0
   24.8920  -16.6364    0.0000 C   0  0
   21.0721  -14.2478    0.0000 C   0  0
   19.7260  -14.6371    0.0000 C   0  0
   19.3898  -15.9980    0.0000 C   0  0
   20.4000  -16.9691    0.0000 C   0  0
   26.2272  -17.0748    0.0000 C   0  0
   27.2746  -16.1376    0.0000 C   0  0
   26.9874  -14.7647    0.0000 C   0  0
   25.6519  -14.3262    0.0000 C   0  0
   18.7236  -13.6735    0.0000 Cl  0  0
   23.3689  -13.2602    0.0000 C   0  0
   24.5967  -12.5770    0.0000 C   0  0
   25.7686  -13.2786    0.0000 C   0  0
   26.9945  -12.5965    0.0000 N   0  0
   28.2330  -13.3373    0.0000 C   0  0
   27.0166  -11.2240    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  9 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C06918
D07727
DB01242

> <Synonyms>
Clomipramine
Clomipramine (INN)
 Anafranil (TN)
Clomipramine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Clomipramine

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13

> <MMDid>
4399

> <Molecular_Formula>
C19H23ClN2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.15497571

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   23.6304  -14.3176    0.0000 C   0  0
   22.7867  -13.2059    0.0000 C   0  0
   23.1225  -11.8464    0.0000 C   0  0
   24.3860  -11.2672    0.0000 N   0  0
   25.0390  -14.3427    0.0000 N   0  0
   25.6421  -11.8907    0.0000 C   0  0
   25.9292  -13.2620    0.0000 C   0  0
   22.1134  -10.8761    0.0000 C   0  0
   20.7688  -11.2650    0.0000 C   0  0
   20.4329  -12.6244    0.0000 C   0  0
   21.4420  -13.5945    0.0000 C   0  0
   19.0655  -13.0196    0.0000 Cl  0  0
   22.9947  -15.5698    0.0000 C   0  0
   21.5903  -15.5698    0.0000 C   0  0
   20.8890  -16.7847    0.0000 C   0  0
   21.5903  -17.9996    0.0000 C   0  0
   22.9947  -17.9996    0.0000 C   0  0
   23.6961  -16.7847    0.0000 C   0  0
   27.1441  -13.9635    0.0000 C   0  0
   28.3589  -13.2620    0.0000 O   0  0
   26.7535  -11.0313    0.0000 O   0  0
   27.1441  -15.3603    0.0000 O   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
  7 19  1  0
 19 20  1  0
  6 21  2  0
 19 22  2  0
M  END
> <Source_Id>
C06921
DB00628

> <Synonyms>
Clorazepate
 Clorazepic acid
Clorazepate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clorazepate

> <Canonical_Smiles>
OC(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O

> <MMDid>
4400

> <Molecular_Formula>
C16H11ClN2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.04582071

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   24.6753  -14.4492    0.0000 C   0  0
   22.9469  -14.3852    0.0000 C   0  0
   26.5497  -14.3852    0.0000 N   0  0
   24.6753  -15.7164    0.0000 C   0  0
   24.6812  -13.2056    0.0000 C   0  0
   22.2695  -13.1705    0.0000 C   0  0
   22.2462  -15.5822    0.0000 C   0  0
   23.4899  -16.3996    0.0000 C   0  0
   25.8606  -16.3996    0.0000 C   0  0
   25.9074  -12.5049    0.0000 C   0  0
   23.4666  -12.5049    0.0000 C   0  0
   20.8798  -13.1590    0.0000 C   0  0
   22.2521  -11.9559    0.0000 Cl  0  0
   20.8507  -15.5763    0.0000 C   0  0
   23.4899  -17.7660    0.0000 C   0  0
   25.8606  -17.7660    0.0000 C   0  0
   25.9016  -11.0917    0.0000 C   0  0
   23.4608  -11.0975    0.0000 C   0  0
   20.1676  -14.3559    0.0000 C   0  0
   24.6753  -18.4491    0.0000 C   0  0
   24.6753  -10.3910    0.0000 C   0  0
   27.3310  -15.5439    0.0000 C   0  0
   28.6764  -15.1570    0.0000 N   0  0
   28.7242  -13.7578    0.0000 C   0  0
   27.4083  -13.2800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  2  0
 15 20  1  0
 17 21  2  0
 14 19  1  0
 16 20  2  0
 18 21  1  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3 25  1  0
M  END
> <Source_Id>
C06922
HMDB01922
CPD-8926
D00282
DB00257

> <Synonyms>
Clotrimazole
Clotrimazole
clotrimazol
Clotrimazole (JP15/USP/INN)
 Lotrimin (TN)
 Mycelex (TN)
Clotrimazole

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Clotrimazole

> <Canonical_Smiles>
Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4

> <MMDid>
4401

> <Molecular_Formula>
C22H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.10802571

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   27.5667  -14.8899    0.0000 C   0  0  2  0  0  0
   27.5667  -16.2792    0.0000 C   0  0
   28.9560  -16.2792    0.0000 N   0  0
   28.9560  -14.8899    0.0000 C   0  0  2  0  0  0
   30.2759  -16.6960    0.0000 C   0  0  2  0  0  0
   31.1096  -15.5845    0.0000 C   0  0
   30.2759  -14.4731    0.0000 S   0  0
   32.0821  -16.5571    0.0000 C   0  0
   32.0821  -14.6120    0.0000 C   0  0
   30.7622  -18.0854    0.0000 C   0  0
   32.1515  -18.0854    0.0000 O   0  0
   29.9286  -19.1969    0.0000 O   0  0
   26.3858  -14.1952    0.0000 N   0  0
   25.2048  -14.8899    0.0000 C   0  0
   26.3858  -16.9739    0.0000 O   0  0
   25.2048  -16.2792    0.0000 O   0  0
   23.9544  -14.1952    0.0000 C   0  0
   23.9544  -12.8059    0.0000 C   0  0
   22.6330  -12.3765    0.0000 O   0  0
   21.8164  -13.5005    0.0000 N   0  0
   22.6330  -14.6246    0.0000 C   0  0
   25.0784  -11.9892    0.0000 C   0  0
   22.6330  -16.0504    0.0000 C   0  0
   21.3820  -16.7729    0.0000 C   0  0
   21.3822  -18.1987    0.0000 C   0  0
   22.6171  -18.9114    0.0000 C   0  0
   23.8680  -18.1889    0.0000 C   0  0
   23.8678  -16.7631    0.0000 C   0  0
   20.1520  -16.0629    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 24 29  1  0
M  END
> <Source_Id>
C06923
DB01147

> <Synonyms>
Cloxacillin
Cloxacillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cloxacillin

> <Canonical_Smiles>
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O

> <MMDid>
4402

> <Molecular_Formula>
C19H18ClN3O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.06557071

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   23.0142  -13.7220    0.0000 C   0  0
   22.1726  -12.6130    0.0000 C   0  0
   22.5076  -11.2569    0.0000 C   0  0
   23.7680  -10.6791    0.0000 N   0  0
   24.4193  -13.7472    0.0000 N   0  0
   25.0209  -11.3010    0.0000 C   0  0
   25.3073  -12.6690    0.0000 C   0  0
   21.5010  -10.2890    0.0000 C   0  0
   20.1597  -10.6769    0.0000 C   0  0
   19.8247  -12.0330    0.0000 C   0  0
   20.8313  -13.0006    0.0000 C   0  0
   26.6378  -13.1059    0.0000 C   0  0
   27.6814  -12.1720    0.0000 C   0  0
   27.3952  -10.8040    0.0000 C   0  0
   26.0645  -10.3671    0.0000 C   0  0
   22.3801  -14.9710    0.0000 N   0  0
   20.9792  -14.9710    0.0000 C   0  0
   20.2788  -16.1842    0.0000 C   0  0
   20.9792  -17.3976    0.0000 N   0  0
   22.3801  -17.3976    0.0000 C   0  0
   23.0805  -16.1842    0.0000 C   0  0
   29.0355  -12.6169    0.0000 Cl  0  0
   20.2726  -18.6209    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 13 22  1  0
 19 23  1  0
M  END
> <Source_Id>
C06924
D00283

> <Synonyms>
Clozapine
Clozapine (JAN/USP/INN)
 Clozaril (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clozapine

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24

> <MMDid>
4403

> <Molecular_Formula>
C18H19ClN4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.12982371

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    3.8207   -0.1276    0.0000 C   0  0
    2.8621   -0.1172    0.0000 C   0  0
    3.3414    0.1655    0.0000 O   0  0
    4.3000    0.1655    0.0000 C   0  0
    4.7793   -0.1172    0.0000 Cl  0  0
   -2.0759    0.1690    0.0000 N   0  0
   -2.6345   -0.1448    0.0000 C   0  0
   -1.5207   -0.1448    0.0000 C   0  0
   -3.1897    0.1690    0.0000 C   0  0
   -0.9586    0.1690    0.0000 C   0  0
   -3.7517   -0.1448    0.0000 N   0  0
   -0.4000   -0.1448    0.0000 N   0  0
   -4.3035    0.1690    0.0000 C   0  0
    0.1552    0.1690    0.0000 C   0  0
   -4.8690   -0.1448    0.0000 C   0  0
    0.7138   -0.1448    0.0000 C   0  0
   -5.4207    0.1690    0.0000 N   0  0
    1.2724    0.1690    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  2  3  1  0
M  STY  3   1 COP   2 MON   3 MON
M  SLB  3   1   1   2   2   3   3
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  3  16  17  18
M  SDI   1  4   -6.0759   -1.0759   -6.0759    1.0172
M  SDI   1  4    6.1621    1.0172    6.1621   -1.0759
M  SAL   2  5   1   2   3   4   5
M  SDI   2  4    2.6517   -0.5552    2.6517    0.5448
M  SDI   2  4    5.2517    0.5448    5.2517   -0.5552
M  SAL   3 13   6   7   8   9  10  11  12  13  14  15  16  17  18
M  SDI   3  4   -5.7965   -0.6138   -5.7965    0.5448
M  SDI   3  4    1.7517    0.5448    1.7517   -0.6138
M  END
> <Source_Id>
C06925
DB00375

> <Synonyms>
Colestipol
Colestipol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Colestipol

> <Canonical_Smiles>
NCCNCCNCCNCCN.ClCC1CO1

> <MMDid>
4404

> <Molecular_Formula>
C11H28ClN5O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.19823771

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   17.4301  -12.9501    0.0000 C   0  0
   17.4301  -14.3501    0.0000 C   0  0
   18.6426  -15.0501    0.0000 O   0  0
   19.8551  -14.3501    0.0000 C   0  0
   19.8551  -12.9501    0.0000 C   0  0
   18.6426  -12.2501    0.0000 C   0  0
   21.0675  -15.0501    0.0000 C   0  0
   22.2799  -14.3501    0.0000 C   0  0
   22.2799  -12.9501    0.0000 C   0  0
   21.0675  -12.2501    0.0000 C   0  0
   23.4924  -12.2501    0.0000 O   0  0
   23.4924  -10.8501    0.0000 C   0  0
   22.2799  -10.1501    0.0000 C   0  0
   21.0675  -10.8501    0.0000 O   0  0
   24.7049  -12.9501    0.0000 C   0  0
   25.9173  -12.2501    0.0000 C   0  0
   25.9173  -10.8501    0.0000 O   0  0
   24.7049  -10.1501    0.0000 C   0  0
   24.7049  -14.3501    0.0000 C   0  0
   25.9173  -15.0501    0.0000 C   0  0
   27.1298  -14.3501    0.0000 C   0  0
   27.1298  -12.9501    0.0000 C   0  0
   28.3422  -15.0501    0.0000 O   0  0
   29.5547  -14.3501    0.0000 C   0  0
   29.5547  -12.9501    0.0000 C   0  0
   28.3422  -12.2501    0.0000 C   0  0
   30.7672  -15.0501    0.0000 C   0  0
   31.9796  -14.3501    0.0000 O   0  0
   15.0052  -14.3501    0.0000 O   0  0
   16.2177  -15.0501    0.0000 C   0  0
   16.2177  -16.4500    0.0000 O   0  0
   18.6426  -10.8503    0.0000 O   0  0
   28.3422  -10.8501    0.0000 O   0  0
   30.7672  -16.4498    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 22 26  1  0
 24 27  1  0
 27 28  1  0
 29 30  1  0
  2 30  1  0
 30 31  2  0
  6 32  2  0
 26 33  2  0
 27 34  2  0
M  END
> <Source_Id>
C06928
D07753

> <Synonyms>
Cromolyn
 Cromoglicic acid
Cromoglicic acid (INN)
 Cromo-Comod (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cromolyn

> <Canonical_Smiles>
OC(COc1cccc2OC(=CC(=O)c12)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O

> <MMDid>
4405

> <Molecular_Formula>
C23H16O11

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.069265

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   20.8596  -17.1476    0.0000 C   0  0
   20.8596  -18.5475    0.0000 C   0  0
   22.0719  -19.2474    0.0000 C   0  0
   23.2843  -18.5475    0.0000 C   0  0
   23.2843  -17.1476    0.0000 C   0  0
   22.0719  -16.4477    0.0000 C   0  0
   25.7088  -18.5475    0.0000 C   0  0
   25.7088  -17.1476    0.0000 C   0  0
   24.4965  -16.4477    0.0000 C   0  0
   26.9211  -19.2474    0.0000 C   0  0
   28.1334  -18.5475    0.0000 C   0  0
   28.1334  -17.1476    0.0000 C   0  0
   26.9211  -16.4477    0.0000 C   0  0
   24.4965  -15.0479    0.0000 N   0  0
   25.7109  -14.3468    0.0000 C   0  0
   25.7109  -12.9469    0.0000 C   0  0
   24.4985  -12.2470    0.0000 N   0  0
   23.2843  -12.9481    0.0000 C   0  0
   23.2843  -14.3480    0.0000 C   0  0
   24.4985  -10.8484    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 17 20  1  0
M  END
> <Source_Id>
C06930
D03621
DB01176

> <Synonyms>
Cyclizine
Cyclizine (INN)
Cyclizine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyclizine

> <Canonical_Smiles>
CN1CCN(CC1)C(c2ccccc2)c3ccccc3

> <MMDid>
4406

> <Molecular_Formula>
C18H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.178298

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   22.3057  -18.3177    0.0000 C   0  0
   21.4613  -17.2050    0.0000 C   0  0
   21.7974  -15.8445    0.0000 C   0  0
   23.0619  -15.2648    0.0000 C   0  0
   23.7154  -18.3430    0.0000 C   0  0
   24.3189  -15.8888    0.0000 C   0  0
   24.6062  -17.2613    0.0000 C   0  0
   20.7875  -14.8734    0.0000 C   0  0
   19.4418  -15.2626    0.0000 C   0  0
   19.1057  -16.6231    0.0000 C   0  0
   20.1156  -17.5939    0.0000 C   0  0
   25.9410  -17.6996    0.0000 C   0  0
   26.9881  -16.7626    0.0000 C   0  0
   26.7010  -15.3901    0.0000 C   0  0
   25.3659  -14.9518    0.0000 C   0  0
   23.0136  -13.8861    0.0000 C   0  0
   24.2410  -13.2031    0.0000 C   0  0
   25.4126  -13.9045    0.0000 C   0  0
   26.6381  -13.2226    0.0000 N   0  0
   27.8762  -13.9632    0.0000 C   0  0
   26.6602  -11.8505    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C06931
D07758
DB00924

> <Synonyms>
Cyclobenzaprine
Cyclobenzaprine (INN)
Cyclobenzaprine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyclobenzaprine

> <Canonical_Smiles>
CN(C)CCC=C1c2ccccc2C=Cc3ccccc13

> <MMDid>
4407

> <Molecular_Formula>
C20H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.167399

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   27.7200  -22.7500    0.0000 C   0  0
   27.7200  -24.1500    0.0000 C   0  0
   26.4600  -24.8500    0.0000 C   0  0
   25.2700  -24.1500    0.0000 C   0  0
   25.2700  -22.7500    0.0000 C   0  0
   26.4600  -22.0500    0.0000 C   0  0
   24.0100  -22.0500    0.0000 C   0  0
   22.8200  -22.7500    0.0000 C   0  0
   24.0100  -20.6500    0.0000 C   0  0
   22.8900  -19.8100    0.0000 C   0  0
   23.3100  -18.4800    0.0000 C   0  0
   24.7100  -18.4800    0.0000 C   0  0
   25.1300  -19.8100    0.0000 C   0  0
   21.6300  -22.0500    0.0000 O   0  0
   20.4400  -22.7500    0.0000 C   0  0
   22.8200  -24.1500    0.0000 O   0  0
   19.2500  -22.0500    0.0000 C   0  0
   18.0600  -22.7500    0.0000 N   0  0
   16.8000  -22.0500    0.0000 C   0  0
   25.4100  -20.6500    0.0000 O   0  0
   17.9900  -24.1500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
  8 14  1  0
 14 15  1  0
  8 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C06932
D07759
DB00979

> <Synonyms>
Cyclopentolate
Cyclopentolate (INN)
 Bell Pentolate (TN)
Cyclopentolate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyclopentolate

> <Canonical_Smiles>
CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2

> <MMDid>
4408

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   23.8000  -19.3900    0.0000 C   0  0
   22.9600  -18.2700    0.0000 C   0  0
   23.2400  -16.8700    0.0000 C   0  0
   24.5000  -16.3100    0.0000 C   0  0
   25.2000  -19.3900    0.0000 C   0  0
   25.7600  -16.9400    0.0000 C   0  0
   26.1100  -18.3400    0.0000 C   0  0
   22.2600  -15.8900    0.0000 C   0  0
   20.9300  -16.3100    0.0000 C   0  0
   20.5800  -17.6400    0.0000 C   0  0
   21.5600  -18.6200    0.0000 C   0  0
   27.4400  -18.7600    0.0000 C   0  0
   28.4900  -17.7800    0.0000 C   0  0
   28.1400  -16.4500    0.0000 C   0  0
   26.8100  -16.0300    0.0000 C   0  0
   24.5000  -14.9100    0.0000 C   0  0
   25.6900  -14.2100    0.0000 C   0  0
   25.6900  -12.8100    0.0000 C   0  0
   24.5000  -12.1100    0.0000 N   0  0
   23.3100  -12.8100    0.0000 C   0  0
   23.3100  -14.2100    0.0000 C   0  0
   24.5000  -10.7100    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C06935
D07765
DB00434

> <Synonyms>
Cyproheptadine
Cyproheptadine (INN)
 Ciprovit (TN)
Cyproheptadine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyproheptadine

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1

> <MMDid>
4409

> <Molecular_Formula>
C21H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.167399

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   22.7931  -16.4995    0.0000 C   0  0
   21.5827  -15.8035    0.0000 C   0  0
   23.9276  -15.6748    0.0000 O   0  0
   23.2259  -17.8327    0.0000 C   0  0
   20.3722  -16.4995    0.0000 C   0  0
   21.5827  -14.4001    0.0000 C   0  0
   25.0620  -16.4995    0.0000 C   0  0
   24.6293  -17.8327    0.0000 C   0  0
   19.1618  -15.8035    0.0000 C   0  0
   20.3722  -13.7044    0.0000 C   0  0
   26.2723  -15.8035    0.0000 C   0  0
   19.1618  -14.4001    0.0000 C   0  0
   27.4886  -16.4995    0.0000 N   0  0
   17.9456  -13.7044    0.0000 N   0  3
   28.6991  -15.8035    0.0000 N   0  0
   16.7352  -14.4001    0.0000 O   0  0
   17.9514  -12.3009    0.0000 O   0  5
   30.0301  -16.2443    0.0000 C   0  0
   28.7198  -14.3923    0.0000 C   0  0
   30.8660  -15.1220    0.0000 C   0  0
   30.0560  -13.9813    0.0000 N   0  0
   27.6033  -13.5559    0.0000 O   0  0
   32.2652  -15.1396    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  2  0
  7  8  2  0
 10 12  1  0
 20 21  1  0
M  CHG  2  14   1  17  -1
M  END
> <Source_Id>
C06939

> <Synonyms>
Dantrolene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dantrolene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)NC3=O)cc2

> <MMDid>
4410

> <Molecular_Formula>
C14H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.065121

$$$$

  SciTegic01210910582D

 39 38  0  0  0  0            999 V2000
   -1.5241   -0.1966    0.0000 C   0  0
   -2.0310   -0.4931    0.0000 C   0  0
   -1.0103   -0.4931    0.0000 N   0  0
   -1.5241    0.3931    0.0000 O   0  0
   -2.5448   -0.1966    0.0000 C   0  0
   -0.5000   -0.1966    0.0000 C   0  0
   -1.0103   -1.0828    0.0000 O   0  0
   -3.0552   -0.4931    0.0000 C   0  0
    0.0138   -0.4931    0.0000 C   0  0
   -3.5690   -0.1966    0.0000 N   0  0
   -3.0552   -1.0828    0.0000 O   0  0
    0.5241   -0.1966    0.0000 C   0  0
   -3.5690    0.3931    0.0000 C   0  0
    1.0379   -0.4931    0.0000 C   0  0
   -4.0793    0.6897    0.0000 C   0  0
    1.5483   -0.1966    0.0000 C   0  0
   -4.0793    1.2793    0.0000 C   0  0
    2.0586   -0.4931    0.0000 N   0  0
   -4.5931    1.5759    0.0000 C   0  0
    2.5690   -0.1966    0.0000 C   0  0
   -4.5931    2.1655    0.0000 C   0  0
    3.0828   -0.4931    0.0000 C   0  0
    2.5690    0.3931    0.0000 O   0  0
   -5.1034    2.4621    0.0000 N   0  0
    3.5931   -0.1966    0.0000 C   0  0
   -5.6172    2.1655    0.0000 C   0  0
   -5.1034    3.0517    0.0000 O   0  0
    4.1069   -0.4931    0.0000 C   0  0
   -6.1241    2.4621    0.0000 C   0  0
   -5.6172    1.5759    0.0000 O   0  0
    4.6172   -0.1966    0.0000 N   0  0
    4.1069   -1.0828    0.0000 O   0  0
    5.1310   -0.4931    0.0000 C   0  0
    4.6172    0.3931    0.0000 O   0  0
    5.1310   -1.0828    0.0000 C   0  0
    5.6414   -1.3793    0.0000 C   0  0
    5.6414   -1.9690    0.0000 C   0  0
    6.1517   -2.2655    0.0000 C   0  0
    6.1517   -2.8552    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  2  0
 28 31  1  0
 28 32  2  0
 31 33  1  0
 31 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source_Id>
C06940
CPD-3764
CPD-8951
DB00746

> <Synonyms>
Deferoxamine
deferoxamine
deferoxamine mesylate
Deferoxamine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Deferoxamine

> <Canonical_Smiles>
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

> <MMDid>
4411

> <Molecular_Formula>
C25H48N6O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.353364

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   22.6534  -14.6534    0.0000 C   0  0
   23.8766  -15.3206    0.0000 N   0  0
   21.4654  -15.3792    0.0000 C   0  0
   22.6943  -13.2724    0.0000 N   0  0
   23.8358  -16.7135    0.0000 C   0  0
   25.0586  -14.6006    0.0000 C   0  0
   20.1780  -14.7178    0.0000 C   0  0
   21.5004  -16.7720    0.0000 N   0  0
   21.4011  -12.5991    0.0000 C   0  0
   25.1172  -17.3865    0.0000 C   0  0
   26.3460  -15.2621    0.0000 C   0  0
   20.1431  -13.3250    0.0000 C   0  0
   20.3765  -17.4976    0.0000 C   0  0
   26.3111  -16.6550    0.0000 N   0  0
   20.3417  -18.8905    0.0000 C   0  0
   19.1533  -16.8304    0.0000 C   0  0
   27.5283  -17.3279    0.0000 C   0  0
   28.7163  -16.6023    0.0000 C   0  0
   27.4934  -18.7207    0.0000 O   0  0
   28.6682  -15.2154    0.0000 C   0  0
   30.0379  -17.0690    0.0000 N   0  0
   30.0714  -14.8114    0.0000 C   0  0
   30.9099  -15.9269    0.0000 C   0  0
   32.3120  -15.9269    0.0000 C   0  0
   33.0204  -14.7000    0.0000 C   0  0
   32.3281  -13.5012    0.0000 C   0  0
   30.9159  -13.5012    0.0000 C   0  0
   33.0144  -12.3128    0.0000 N   0  0
   34.4207  -12.3128    0.0000 S   0  0
   35.8229  -12.3128    0.0000 C   0  0
   34.4207  -10.9357    0.0000 O   0  0
   34.4207  -13.7400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  9 12  2  0
 11 14  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
M  END
> <Source_Id>
C06941
D07782
DB00705

> <Synonyms>
Delavirdine
Delavirdine (INN)
Delavirdine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Delavirdine

> <Canonical_Smiles>
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(NS(=O)(=O)C)ccc4[nH]3

> <MMDid>
4412

> <Molecular_Formula>
C22H28N6O3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.19436

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   27.8011  -14.6050    0.0000 C   0  0  2  0  0  0
   27.7894  -15.9888    0.0000 C   0  0  2  0  0  0
   29.0038  -13.9160    0.0000 C   0  0  1  0  0  0
   26.5925  -13.9044    0.0000 C   0  0
   26.5925  -16.6895    0.0000 C   0  0
   28.9863  -16.6895    0.0000 C   0  0
   27.7894  -17.3842    0.0000 O   0  0
   30.2007  -14.6167    0.0000 C   0  0
   29.0097  -12.5149    0.0000 N   0  0
   25.3840  -14.6050    0.0000 C   0  0  1  0  0  0
   25.3840  -16.0005    0.0000 C   0  0
   26.5984  -18.0964    0.0000 O   0  0
   30.1949  -16.0063    0.0000 C   0  0
   28.9806  -18.0905    0.0000 O   0  0
   31.4151  -13.9220    0.0000 O   0  0
   30.2300  -11.8202    0.0000 C   0  0
   27.8011  -11.8085    0.0000 C   0  0
   24.1697  -13.9044    0.0000 C   0  0  1  0  0  0
   24.1814  -16.7069    0.0000 C   0  0
   31.3975  -16.7069    0.0000 C   0  0
   22.9611  -14.6167    0.0000 C   0  0
   24.1697  -12.5032    0.0000 O   0  0
   22.9669  -16.0122    0.0000 C   0  0
   24.1231  -18.1081    0.0000 O   0  0
   32.6177  -16.0180    0.0000 N   0  0
   31.4617  -18.1138    0.0000 O   0  0
   21.7467  -13.9160    0.0000 C   0  0
   21.7643  -16.7186    0.0000 C   0  0
   20.5323  -14.6284    0.0000 C   0  0
   21.7409  -12.5091    0.0000 Cl  0  0
   20.5440  -16.0296    0.0000 C   0  0
   21.7760  -18.1255    0.0000 O   0  0
   35.9659  -14.7457    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
 10  4  1  1
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 18 21  1  0
 18 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 23 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
  8 13  2  0
 10 11  1  0
 21 23  2  0
 29 31  1  0
M  END
> <Source_Id>
C06942

> <Synonyms>
Demeclocycline hydrochloride
 Ledermycin hydrochloride
 Demethylchlortetracycline hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demeclocycline hydrochloride

> <Canonical_Smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
4413

> <Molecular_Formula>
C21H22Cl2N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.07532342

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   26.0058  -17.5314    0.0000 C   0  0
   25.1622  -16.4197    0.0000 C   0  0
   25.4980  -15.0604    0.0000 C   0  0
   26.7613  -14.4812    0.0000 N   0  0
   27.4143  -17.5566    0.0000 C   0  0
   28.0172  -15.1047    0.0000 C   0  0
   28.3043  -16.4759    0.0000 C   0  0
   24.4890  -14.0902    0.0000 C   0  0
   23.1445  -14.4790    0.0000 C   0  0
   22.8087  -15.8383    0.0000 C   0  0
   23.8177  -16.8082    0.0000 C   0  0
   29.6379  -16.9138    0.0000 C   0  0
   30.6841  -15.9777    0.0000 C   0  0
   30.3972  -14.6065    0.0000 C   0  0
   29.0633  -14.1685    0.0000 C   0  0
   26.7130  -13.1038    0.0000 C   0  0
   27.9394  -12.4214    0.0000 C   0  0
   29.1098  -13.1221    0.0000 C   0  0
   30.3343  -12.4409    0.0000 N   0  0
   31.5713  -13.1808    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C06943
D07791
DB01151

> <Synonyms>
Desipramine
Desipramine (INN)
Desipramine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Desipramine

> <Canonical_Smiles>
CNCCCN1c2ccccc2CCc3ccccc13

> <MMDid>
4414

> <Molecular_Formula>
C18H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.178298

$$$$

  SciTegic01210910582D

 74 77  0  0  0  0            999 V2000
   17.3970  -17.6248    0.0000 N   0  0
   17.8214  -18.8689    0.0000 C   0  0
   17.3970  -16.3108    0.0000 C   0  0
   16.0714  -17.6480    0.0000 C   0  0
   18.9611  -19.5260    0.0000 C   0  0
   16.7632  -19.6654    0.0000 C   0  0
   18.5367  -15.6480    0.0000 C   0  0
   16.2574  -15.6480    0.0000 O   0  0
   15.6877  -18.9097    0.0000 C   0  0
   20.1006  -18.8689    0.0000 N   0  0
   18.9611  -20.8516    0.0000 O   0  0
   18.5367  -14.3281    0.0000 N   0  0
   19.6705  -16.3108    0.0000 C   0  0
   21.2460  -19.5260    0.0000 C   0  0
   19.6821  -13.6712    0.0000 C   0  0
   20.8157  -15.6480    0.0000 S   0  0
   21.2460  -20.8516    0.0000 C   0  0
   22.3855  -18.8689    0.0000 C   0  0
   19.6821  -12.3514    0.0000 C   0  0
   20.8157  -14.3281    0.0000 O   0  0
   21.9552  -16.3108    0.0000 S   0  0
   22.3855  -21.5085    0.0000 N   0  0
   20.1006  -21.5085    0.0000 O   0  0
   23.5251  -19.5260    0.0000 C   0  0
   18.5367  -11.6942    0.0000 N   0  0
   20.8157  -11.6942    0.0000 C   0  0
   23.0948  -15.6480    0.0000 C   0  0
   23.5251  -20.8516    0.0000 C   0  0
   24.6704  -18.8689    0.0000 C   0  0
   18.5367  -10.3803    0.0000 C   0  0
   21.9552  -12.3514    0.0000 C   0  0
   24.2401  -16.3108    0.0000 C   0  0
   20.5483   -9.6536    0.0000 C   0  0
   17.3970   -9.7175    0.0000 O   0  0
   23.0948  -11.6942    0.0000 N   0  0
   21.9552  -13.6712    0.0000 O   0  0
   25.3798  -15.6480    0.0000 C   0  0
   22.4087  -10.3862    0.0000 N   0  0
   20.5657   -7.9370    0.0000 C   0  0
   26.5192  -16.3108    0.0000 N   0  0
   25.3798  -14.3281    0.0000 O   0  0
   24.2809   -9.6536    0.0000 C   0  0
   19.4378   -7.2542    0.0000 C   0  0
   27.6648  -15.6480    0.0000 C   0  0
   26.5425  -10.3862    0.0000 C   0  0
   24.2926   -8.3397    0.0000 O   0  0
   18.2867   -7.9016    0.0000 C   0  0
   28.8042  -16.3108    0.0000 C   0  0
   27.6648  -14.0481    0.0000 C   0  0
   27.8158   -9.7234    0.0000 C   0  0
   26.5192  -13.3912    0.0000 N   0  0
   17.1529   -7.2272    0.0000 N   0  0
   18.2691   -9.2176    0.0000 O   0  0
   29.9438  -15.6480    0.0000 C   0  0
   28.8042  -13.3912    0.0000 O   0  0
   29.0136  -10.3164    0.0000 C   0  0
   31.0777  -16.3049    0.0000 C   0  0
   29.9379  -14.3224    0.0000 C   0  0
   29.0136  -11.6362    0.0000 C   0  0
   30.1591   -9.6594    0.0000 C   0  0
   32.2230  -15.6480    0.0000 C   0  0
   31.0777  -13.6712    0.0000 C   0  0
   30.1591  -12.2932    0.0000 C   0  0
   31.2928  -10.3164    0.0000 C   0  0
   32.2230  -14.3224    0.0000 C   0  0
   31.2928  -11.6362    0.0000 C   0  0
   33.3626  -13.6712    0.0000 O   0  0
   24.7323  -21.5497    0.0000 C   0  0
   25.9527  -20.8462    0.0000 N   0  0
   24.7314  -22.9458    0.0000 O   0  0
   25.8596  -19.5598    0.0000 N   0  0
   27.0791  -18.8602    0.0000 C   0  0
   28.2844  -19.5604    0.0000 N   0  0
   27.0830  -17.4551    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
 37 41  2  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 42 45  1  0
 42 46  2  0
 43 47  1  0
 44 48  1  0
 44 49  1  0
 45 50  1  0
 45 51  1  0
 47 52  1  0
 47 53  2  0
 48 54  1  0
 49 55  2  0
 50 56  1  0
 54 57  2  0
 54 58  1  0
 56 59  2  0
 56 60  1  0
 57 61  1  0
 58 62  2  0
 59 63  1  0
 60 64  2  0
 61 65  2  0
 63 66  2  0
 65 67  1  0
  6  9  1  0
 49 51  1  0
 62 65  1  0
 64 66  1  0
 28 68  1  0
 68 69  1  0
 68 70  2  0
 29 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
M  END
> <Source_Id>
C06944

> <Synonyms>
Desmopressin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desmopressin

> <Canonical_Smiles>
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(O)cc3)NC(=O)CCSSCC(NC(=O)C(CC(=O)N)NC1=O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N

> <MMDid>
4415

> <Molecular_Formula>
C46H64N14O12S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
14

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1068.426958

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   22.4221  -17.6989    0.0000 C   0  0  1  0  0  0
   21.2115  -18.3974    0.0000 C   0  0
   23.6270  -18.4031    0.0000 C   0  0
   22.4221  -16.2960    0.0000 C   0  0
   21.2115  -19.8001    0.0000 C   0  0
   20.0009  -17.6989    0.0000 C   0  0
   23.6213  -19.8001    0.0000 C   0  0
   24.8378  -17.6989    0.0000 N   0  0
   21.2115  -15.6034    0.0000 C   0  0
   20.0009  -20.4986    0.0000 C   0  0
   18.7843  -18.3974    0.0000 C   0  0
   24.8378  -20.4986    0.0000 C   0  0
   26.0485  -18.4031    0.0000 C   0  0
   21.2115  -14.2007    0.0000 N   0  0
   18.7843  -19.8001    0.0000 C   0  0
   26.0485  -19.8001    0.0000 C   0  0
   20.0009  -13.4963    0.0000 C   0  0
   22.4280  -13.4963    0.0000 C   0  0
   17.5735  -20.4986    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 11 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C06946

> <Synonyms>
Dexchlorpheniramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dexchlorpheniramine

> <Canonical_Smiles>
CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2

> <MMDid>
4416

> <Molecular_Formula>
C16H19ClN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.12367571

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   21.0356  -17.6624    0.0000 C   0  0  1  0  0  0
   21.0413  -16.3280    0.0000 C   0  0
   22.1953  -18.3327    0.0000 C   0  0  2  0  0  0
   21.9913  -16.7126    0.0000 C   0  0
   19.8759  -18.3268    0.0000 C   0  0
   22.2070  -15.6636    0.0000 C   0  0
   19.8992  -15.6519    0.0000 C   0  0
   23.3551  -17.6741    0.0000 C   0  0  1  0  0  0
   22.1953  -19.6672    0.0000 C   0  0
   24.4915  -16.7067    0.0000 C   0  0
   19.8759  -19.6672    0.0000 C   0  0
   23.3608  -16.3396    0.0000 C   0  0
   22.2187  -14.3349    0.0000 C   0  0
   19.9109  -14.3173    0.0000 C   0  0
   24.5090  -18.3501    0.0000 N   0  0
   21.0356  -20.3434    0.0000 C   0  0
   21.0706  -13.6588    0.0000 C   0  0
   18.7569  -13.6355    0.0000 O   0  0
   25.9776  -18.3268    0.0000 C   0  0
   17.5912  -14.2940    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
  9 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
  8 12  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C06947

> <Synonyms>
Dextromethorphan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dextromethorphan

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3C)c2c1

> <MMDid>
4417

> <Molecular_Formula>
C18H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.193614

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   28.9925  -15.3556    0.0000 C   0  0
   28.1495  -14.2448    0.0000 C   0  0
   28.4850  -12.8865    0.0000 C   0  0
   29.7474  -12.3078    0.0000 N   0  0
   30.3998  -15.3108    0.0000 N   0  0
   31.0024  -12.9308    0.0000 C   0  0
   31.2892  -14.3010    0.0000 C   0  0
   27.4768  -11.9171    0.0000 C   0  0
   26.1334  -12.3056    0.0000 C   0  0
   25.7978  -13.6639    0.0000 C   0  0
   26.8060  -14.6330    0.0000 C   0  0
   32.0476  -11.9953    0.0000 O   0  0
   24.4315  -14.0587    0.0000 Cl  0  0
   28.3573  -16.6067    0.0000 C   0  0
   26.9542  -16.6067    0.0000 C   0  0
   29.7691  -10.9314    0.0000 C   0  0
   26.2534  -17.8205    0.0000 C   0  0
   26.9542  -19.0342    0.0000 C   0  0
   28.3573  -19.0342    0.0000 C   0  0
   29.0581  -17.8205    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
  4 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 20  2  0
M  END
> <Source_Id>
C06948
D00293
DB00829

> <Synonyms>
Diazepam
Diazepam (JP15/USP/INN)
 Diastat (TN)
 Valium (TN)
Diazepam

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diazepam

> <Canonical_Smiles>
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
4418

> <Molecular_Formula>
C16H13ClN2O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.07164071

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   28.2509  -14.7910    0.0000 C   0  0
   28.2509  -16.1881    0.0000 C   0  0
   29.4608  -16.8866    0.0000 C   0  0
   30.6708  -16.1881    0.0000 C   0  0
   30.6708  -14.7910    0.0000 C   0  0
   29.4608  -14.0924    0.0000 C   0  0
   27.0410  -14.0924    0.0000 S   0  0
   25.8310  -14.7910    0.0000 N   0  0
   25.8310  -16.1881    0.0000 C   0  0
   27.0410  -16.8866    0.0000 N   0  0
   31.8993  -14.0814    0.0000 Cl  0  0
   24.6024  -16.8976    0.0000 C   0  0
   28.0288  -13.1045    0.0000 O   0  0
   26.0530  -13.1045    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
  9 12  1  0
  7 13  2  0
  7 14  2  0
M  END
> <Source_Id>
C06949
D00294

> <Synonyms>
Diazoxide
Diazoxide (JAN/USP/INN)
 Hyperstat (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diazoxide

> <Canonical_Smiles>
CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1

> <MMDid>
4419

> <Molecular_Formula>
C8H7ClN2O2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.99167671

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   29.5782  -13.9150    0.0000 C   0  0  2  0  0  0
   29.5782  -15.2792    0.0000 C   0  0
   30.9424  -15.2792    0.0000 N   0  0
   30.9424  -13.9150    0.0000 C   0  0  2  0  0  0
   32.2384  -15.6884    0.0000 C   0  0  2  0  0  0
   33.0569  -14.5971    0.0000 C   0  0
   32.2384  -13.5058    0.0000 S   0  0
   34.0118  -15.5520    0.0000 C   0  0
   34.0118  -13.6422    0.0000 C   0  0
   32.7158  -17.0526    0.0000 C   0  0
   34.0800  -17.0526    0.0000 O   0  0
   31.8973  -18.1439    0.0000 O   0  0
   28.4187  -13.2329    0.0000 N   0  0
   27.2591  -13.9150    0.0000 C   0  0
   28.4187  -15.9613    0.0000 O   0  0
   27.2591  -15.2792    0.0000 O   0  0
   26.0314  -13.2329    0.0000 C   0  0
   26.0314  -11.8688    0.0000 C   0  0
   24.7339  -11.4472    0.0000 O   0  0
   23.9321  -12.5508    0.0000 N   0  0
   24.7339  -13.6545    0.0000 C   0  0
   24.7339  -16.2464    0.0000 C   0  0
   23.5590  -16.9248    0.0000 C   0  0
   23.5589  -18.2889    0.0000 C   0  0
   24.7403  -18.9709    0.0000 C   0  0
   25.9153  -18.2927    0.0000 C   0  0
   25.9153  -16.9286    0.0000 C   0  0
   27.1350  -11.0669    0.0000 C   0  0
   22.3867  -16.2478    0.0000 Cl  0  0
   27.0867  -16.2521    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 18 28  1  0
 23 29  1  0
 27 30  1  0
M  END
> <Source_Id>
C06950
DB00485

> <Synonyms>
Dicloxacillin
Dicloxacillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dicloxacillin

> <Canonical_Smiles>
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl

> <MMDid>
4420

> <Molecular_Formula>
C19H17Cl2N3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.02659842

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   24.0115  -20.5959    0.0000 C   0  0
   22.8362  -19.8357    0.0000 O   0  0
   24.0115  -21.9349    0.0000 O   0  0
   21.7076  -20.5959    0.0000 C   0  0
   20.5614  -19.9351    0.0000 C   0  0
   19.3978  -20.5959    0.0000 N   0  0
   18.2458  -19.9351    0.0000 C   0  0
   19.3978  -21.9349    0.0000 C   0  0
   17.0998  -20.5959    0.0000 C   0  0
   18.2458  -22.5898    0.0000 C   0  0
   25.2467  -19.9239    0.0000 C   0  0
   26.4697  -20.6716    0.0000 C   0  0
   26.4349  -22.0498    0.0000 C   0  0
   27.6293  -22.7802    0.0000 C   0  0
   28.8590  -22.1110    0.0000 C   0  0
   28.8938  -20.7328    0.0000 C   0  0
   27.6994  -20.0024    0.0000 C   0  0
   26.4830  -19.2509    0.0000 C   0  0
   26.5181  -17.8513    0.0000 C   0  0
   25.3236  -17.1211    0.0000 C   0  0
   24.0874  -17.7941    0.0000 C   0  0
   24.0522  -19.1937    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 22  1  0
M  END
> <Source_Id>
C06951
D07820
DB00804

> <Synonyms>
Dicyclomine
 Dicycloverin
Dicycloverine (INN)
 Dicyclomine
 Dicymine (TN)
Dicyclomine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dicyclomine

> <Canonical_Smiles>
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2

> <MMDid>
4421

> <Molecular_Formula>
C19H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.266779

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   25.6930  -15.8959    0.0000 C   0  0
   27.0933  -15.8959    0.0000 C   0  0
   27.5260  -14.5641    0.0000 C   0  0  1  0  0  0
   26.3932  -13.7410    0.0000 O   0  0
   25.2603  -14.5641    0.0000 C   0  0  2  0  0  0
   23.9403  -14.1352    0.0000 C   0  0
   28.8460  -14.1352    0.0000 N   0  0
   29.3994  -12.8488    0.0000 C   0  0
   29.9051  -15.0575    0.0000 C   0  0
   31.1068  -14.3384    0.0000 C   0  0
   30.7942  -12.9735    0.0000 N   0  0
   22.8958  -15.0756    0.0000 O   0  0
   29.8570  -16.4578    0.0000 N   0  0
   31.1506  -17.1388    0.0000 C   0  0
   32.3522  -16.4197    0.0000 N   0  0
   32.3303  -15.0196    0.0000 C   0  0
   33.5396  -14.2958    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  1
  3  7  1  1
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
  8 11  2  0
  6 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 16 17  2  0
M  END
> <Source_Id>
C06953

> <Synonyms>
Didanosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Didanosine

> <Canonical_Smiles>
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23

> <MMDid>
4422

> <Molecular_Formula>
C10H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.090941

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.9103    0.1379    0.0000 C   0  0
    0.1897   -0.2759    0.0000 C   0  0
    1.6241   -0.2759    0.0000 C   0  0
    0.9034    0.9655    0.0000 C   0  0
   -0.5241    0.1379    0.0000 C   0  0
    0.1897   -1.1035    0.0000 O   0  0
    2.3414    0.1379    0.0000 C   0  0
    1.6241    1.3828    0.0000 C   0  0
   -1.2414   -0.2759    0.0000 N   0  0
   -0.5241    0.9655    0.0000 C   0  0
    2.3414    0.9655    0.0000 C   0  0
   -1.9621    0.1379    0.0000 C   0  0
   -1.2414   -1.1035    0.0000 C   0  0
   -2.6793   -0.2759    0.0000 C   0  0
   -1.9621   -1.5207    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
  8 11  1  0
M  END
> <Source_Id>
C06954
D07444
DB00937

> <Synonyms>
Diethylpropion
 Amfepramone
Amfepramone (INN)
 Diethylpropion (BAN)
Diethylpropion

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diethylpropion

> <Canonical_Smiles>
CCN(CC)C(C)C(=O)c1ccccc1

> <MMDid>
4423

> <Molecular_Formula>
C13H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.146664

$$$$

  SciTegic01210910582D

 54 61  0  0  1  0            999 V2000
   17.3761  -11.4618    0.0000 C   0  0
   18.1770  -11.4615    0.0000 C   0  0
   18.4234  -10.7012    0.0000 C   0  0
   17.7739  -10.2283    0.0000 O   0  0
   17.1291  -10.7018    0.0000 C   0  0
   16.6745  -13.4569    0.0000 C   0  0  2  0  0  0
   15.9708  -13.8587    0.0000 C   0  0  1  0  0  0
   16.6814  -12.6539    0.0000 C   0  0  1  0  0  0
   18.0637  -13.4749    0.0000 C   0  0
   16.6530  -14.3807    0.0000 O   0  0
   15.2852  -13.4466    0.0000 C   0  0  1  0  0  0
   15.9708  -14.6583    0.0000 C   0  0
   17.3815  -12.2630    0.0000 C   0  0  2  0  0  0
   15.9888  -12.2486    0.0000 C   0  0
   16.6924  -11.7977    0.0000 C   0  0
   18.0781  -12.6753    0.0000 C   0  0
   14.5816  -13.8553    0.0000 C   0  0  2  0  0  0
   15.2887  -12.6470    0.0000 C   0  0
   15.2776  -15.0706    0.0000 C   0  0
   14.5740  -14.6583    0.0000 C   0  0  2  0  0  0
   13.8849  -13.4466    0.0000 C   0  0
   14.6134  -12.9453    0.0000 C   0  0
   13.8849  -15.0671    0.0000 C   0  0
   13.1779  -13.8553    0.0000 C   0  0
   13.1779  -14.6583    0.0000 C   0  0  2  0  0  0
   12.4846  -15.0706    0.0000 O   0  0
   11.6712  -14.6549    0.0000 C   0  0  1  0  0  0
   10.9746  -15.0560    0.0000 C   0  0
   11.6712  -13.8477    0.0000 O   0  0
   10.2745  -14.6549    0.0000 C   0  0  1  0  0  0
   10.9746  -13.4431    0.0000 C   0  0  1  0  0  0
   10.2745  -13.8477    0.0000 C   0  0  1  0  0  0
    9.5742  -15.0560    0.0000 O   0  0
   10.9746  -12.6290    0.0000 C   0  0
    9.5426  -13.4038    0.0000 O   0  0
    8.7747  -13.8477    0.0000 C   0  0  1  0  0  0
    8.0788  -13.4431    0.0000 C   0  0
    8.7747  -14.6549    0.0000 O   0  0
    7.3786  -13.8477    0.0000 C   0  0  1  0  0  0
    8.0788  -15.0560    0.0000 C   0  0  1  0  0  0
    7.3786  -14.6549    0.0000 C   0  0  1  0  0  0
    6.6784  -13.4355    0.0000 O   0  0
    8.0822  -15.8667    0.0000 C   0  0
    6.7247  -15.1092    0.0000 O   0  0
    5.9783  -14.6549    0.0000 C   0  0  1  0  0  0
    5.2816  -15.0560    0.0000 C   0  0
    5.9783  -13.8477    0.0000 O   0  0
    4.5893  -14.6549    0.0000 C   0  0  1  0  0  0
    5.2816  -13.4431    0.0000 C   0  0  1  0  0  0
    4.5893  -13.8477    0.0000 C   0  0  1  0  0  0
    3.8944  -15.0560    0.0000 O   0  0
    5.2816  -12.6290    0.0000 C   0  0
    3.8944  -13.4431    0.0000 O   0  0
   19.1917  -10.4875    0.0000 O   0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  1
  7 11  1  0
  7 12  1  6
  8 13  1  0
  8 14  1  0
  8 15  1  1
  9 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  1
 20 23  1  6
 21 24  1  0
 23 25  1  0
 25 26  1  1
 27 26  1  1
 27 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  1
 32 35  1  6
 36 35  1  6
 36 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  1
 40 43  1  6
 41 44  1  1
 45 44  1  1
 45 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  1
 50 53  1  6
 13 16  1  0
 14 18  1  0
 19 20  1  0
 24 25  1  0
 31 32  1  0
 40 41  1  0
 49 50  1  0
  3  4  1  0
 13  1  1  1
  4  5  1  0
  3 54  2  0
M  END
> <Source_Id>
C06955
DB01396

> <Synonyms>
Digitoxin
Digitoxin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Digitoxin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
4424

> <Molecular_Formula>
C41H64O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.434695

$$$$

  SciTegic01210910582D

 55 62  0  0  1  0            999 V2000
   31.3316  -18.7733    0.0000 O   0  0
   32.5243  -18.0012    0.0000 C   0  0  2  0  0  0
   33.7354  -18.7005    0.0000 C   0  0
   34.9465  -18.0012    0.0000 C   0  0  2  0  0  0
   34.9465  -16.6027    0.0000 C   0  0  2  0  0  0
   33.7354  -15.9035    0.0000 C   0  0
   32.5243  -16.6027    0.0000 C   0  0
   36.1577  -18.7005    0.0000 C   0  0
   37.3688  -18.0012    0.0000 C   0  0
   37.3688  -16.6027    0.0000 C   0  0  2  0  0  0
   36.1577  -15.9035    0.0000 C   0  0  2  0  0  0
   38.5799  -15.9035    0.0000 C   0  0  2  0  0  0
   38.5799  -14.5050    0.0000 C   0  0  2  0  0  0
   37.3688  -13.8057    0.0000 C   0  0  1  0  0  0
   36.1577  -14.5050    0.0000 C   0  0
   39.9100  -16.3356    0.0000 C   0  0
   40.7320  -15.2042    0.0000 C   0  0
   39.9100  -14.0729    0.0000 C   0  0  2  0  0  0
   40.3487  -12.7213    0.0000 C   0  0
   41.7579  -12.7496    0.0000 C   0  0
   42.2219  -11.4223    0.0000 C   0  0
   41.1031  -10.5709    0.0000 O   0  0
   39.9477  -11.3717    0.0000 C   0  0
   43.5454  -11.0249    0.0000 O   0  0
   38.5799  -13.1065    0.0000 C   0  0
   38.5799  -17.3020    0.0000 O   0  0
   34.9465  -15.2042    0.0000 C   0  0
   30.0807  -18.1338    0.0000 C   0  0  2  0  0  0
   30.0807  -16.7353    0.0000 O   0  0
   28.8695  -16.0361    0.0000 C   0  0  1  0  0  0
   27.6584  -16.7353    0.0000 C   0  0  2  0  0  0
   27.6584  -18.1338    0.0000 C   0  0  2  0  0  0
   28.8695  -18.8331    0.0000 C   0  0
   26.4473  -16.0361    0.0000 O   0  0
   25.2361  -16.7353    0.0000 C   0  0  2  0  0  0
   25.2361  -18.1338    0.0000 O   0  0
   26.4473  -18.8331    0.0000 O   0  0
   24.0250  -16.0361    0.0000 C   0  0
   22.8139  -16.7353    0.0000 C   0  0  1  0  0  0
   22.8139  -18.1338    0.0000 C   0  0  1  0  0  0
   24.0250  -18.8331    0.0000 C   0  0  1  0  0  0
   21.6027  -16.0361    0.0000 O   0  0
   20.3916  -16.7353    0.0000 O   0  0
   20.3916  -18.1338    0.0000 C   0  0  1  0  0  0
   21.6027  -18.8331    0.0000 O   0  0
   19.1805  -16.0361    0.0000 C   0  0  1  0  0  0
   17.9693  -16.7353    0.0000 C   0  0  2  0  0  0
   17.9693  -18.1338    0.0000 C   0  0  2  0  0  0
   19.1805  -18.8331    0.0000 C   0  0
   16.7582  -16.0361    0.0000 O   0  0
   16.7582  -18.8331    0.0000 O   0  0
   28.8692  -14.6184    0.0000 C   0  0
   24.0246  -20.2119    0.0000 C   0  0
   19.1806  -14.6182    0.0000 C   0  0
   37.3688  -12.4057    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  1
 12 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 23  1  0
 21 24  2  0
 13 25  1  1
 12 26  1  1
  5 27  1  1
 28  1  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 33  1  0
 31 34  1  6
 35 34  1  6
 35 36  1  0
 32 37  1  6
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 41  1  0
 39 42  1  1
 43 44  1  0
 44 45  1  1
 40 45  1  1
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 44 49  1  0
 47 50  1  6
 48 51  1  6
 30 52  1  1
 41 53  1  6
 46 54  1  1
 14 55  1  1
M  END
> <Source_Id>
C06956

> <Synonyms>
Digoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Digoxin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
4425

> <Molecular_Formula>
C41H64O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.42961

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   21.7570  -16.6525    0.0000 C   0  0  1  0  0  0
   21.7512  -18.0141    0.0000 C   0  0
   22.9310  -15.9774    0.0000 C   0  0
   20.5716  -15.9774    0.0000 C   0  0
   20.5773  -18.6890    0.0000 C   0  0
   24.1047  -18.0199    0.0000 C   0  0
   24.1107  -16.6582    0.0000 C   0  0
   22.9368  -14.6157    0.0000 C   0  0  1  0  0  0
   19.3918  -16.6582    0.0000 C   0  0
   20.5773  -20.0625    0.0000 C   0  0
   19.3976  -18.0199    0.0000 C   0  0
   24.1164  -13.9408    0.0000 C   0  0
   19.3976  -20.7433    0.0000 C   0  0
   25.2962  -14.6217    0.0000 C   0  0
   18.2178  -20.0566    0.0000 C   0  0
   26.4819  -13.9467    0.0000 C   0  0  1  0  0  0
   18.2178  -18.6949    0.0000 C   0  0  2  0  0  0
   17.0441  -20.7433    0.0000 C   0  0  2  0  0  0
   26.4819  -12.5791    0.0000 C   0  0
   17.0441  -18.0141    0.0000 C   0  0
   15.8585  -20.0566    0.0000 C   0  0
   27.6674  -11.8983    0.0000 C   0  0
   25.3079  -11.8924    0.0000 C   0  0
   15.8585  -18.6949    0.0000 C   0  0
   17.0475  -22.1244    0.0000 O   0  0
   18.2178  -17.2903    0.0000 C   0  0
   21.7570  -15.2479    0.0000 C   0  0
   21.7436  -13.9199    0.0000 C   0  0
   27.7070  -14.6586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
  6  7  1  0
  9 11  1  0
 21 24  1  0
 18 25  1  1
 17 26  1  6
  1 27  1  1
  8 28  1  6
 16 29  1  1
M  END
> <Source_Id>
C06957

> <Synonyms>
Dihydrotachysterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrotachysterol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(=C\C=C\3/[C@@H](C)CCC[C@@H]3O)\CCC[C@]12C

> <MMDid>
4426

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   30.4793  -16.3413    0.0000 C   0  0
   29.6360  -15.2302    0.0000 C   0  0  1  0  0  0
   29.9717  -13.8715    0.0000 C   0  0  1  0  0  0
   31.2344  -13.2927    0.0000 S   0  0
   31.8870  -16.2966    0.0000 N   0  0
   32.4897  -13.9158    0.0000 C   0  0
   32.7766  -15.2864    0.0000 C   0  0
   34.1096  -15.7241    0.0000 C   0  0
   35.1552  -14.7884    0.0000 C   0  0
   34.8685  -13.4178    0.0000 C   0  0
   33.5352  -12.9801    0.0000 C   0  0
   29.7566  -17.5426    0.0000 O   0  0
   32.5660  -17.5230    0.0000 C   0  0
   28.9632  -12.9018    0.0000 C   0  0
   28.9632  -11.4999    0.0000 C   0  0
   27.7491  -10.7990    0.0000 C   0  0
   26.5350  -11.4999    0.0000 C   0  0
   26.5350  -12.9018    0.0000 C   0  0
   27.7491  -13.6028    0.0000 C   0  0
   25.3382  -10.8087    0.0000 O   0  0
   24.1532  -11.4927    0.0000 C   0  0
   28.2754  -15.5108    0.0000 O   0  0
   27.8367  -16.8326    0.0000 C   0  0
   26.4518  -17.1179    0.0000 C   0  0
   28.7568  -17.8676    0.0000 O   0  0
   33.9905  -17.4786    0.0000 C   0  0
   34.6591  -18.6859    0.0000 N   0  0
   36.0935  -18.7109    0.0000 C   0  0
   33.9326  -19.8941    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  1 12  2  0
  5 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  3 14  1  6
 17 20  1  0
 20 21  1  0
  2 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C06958
DB00343

> <Synonyms>
Diltiazem
Diltiazem

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diltiazem

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C

> <MMDid>
4427

> <Molecular_Formula>
C22H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.161329

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   28.9397  -16.1084    0.0000 C   0  0
   27.7337  -16.8050    0.0000 C   0  0
   30.1574  -16.8050    0.0000 C   0  0
   28.8755  -14.7151    0.0000 C   0  0
   27.5756  -15.2536    0.0000 O   0  0
   27.7337  -18.1984    0.0000 C   0  0
   26.5336  -16.1084    0.0000 C   0  0
   30.1457  -18.1984    0.0000 C   0  0
   31.3575  -16.1084    0.0000 C   0  0
   30.0874  -14.0184    0.0000 C   0  0
   26.5336  -18.8952    0.0000 C   0  0
   25.3276  -16.8050    0.0000 C   0  0
   31.3518  -18.8952    0.0000 C   0  0
   32.5637  -16.8050    0.0000 C   0  0
   25.3276  -18.1984    0.0000 C   0  0
   32.5578  -18.1984    0.0000 C   0  0
   31.2762  -14.7065    0.0000 C   0  0
   32.4664  -14.0210    0.0000 N   0  0
   33.6566  -14.7099    0.0000 C   0  0
   34.8709  -14.0106    0.0000 C   0  0
   34.8724  -12.6093    0.0000 C   0  0
   33.6822  -11.9203    0.0000 C   0  0
   32.4679  -12.6197    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 13 16  2  0
 12 15  2  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
M  END
> <Source_Id>
C06961
D03858
DB01231

> <Synonyms>
Diphenidol
Diphenidol (USAN/INN)
Diphenidol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diphenidol

> <Canonical_Smiles>
OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
4428

> <Molecular_Formula>
C21H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.209264

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   21.7584  -17.0566    0.0000 C   0  0
   22.9716  -16.3569    0.0000 C   0  0
   21.7584  -18.4506    0.0000 C   0  0
   20.5511  -16.3569    0.0000 O   0  0
   24.1730  -17.0566    0.0000 C   0  0
   22.9716  -14.9629    0.0000 O   0  0
   22.9716  -19.1505    0.0000 C   0  0
   19.3438  -17.0566    0.0000 C   0  0
   24.1730  -18.4506    0.0000 C   0  0
   24.1847  -14.2689    0.0000 C   0  0
   22.9716  -20.5444    0.0000 C   0  0
   18.1367  -16.3569    0.0000 C   0  0
   19.3438  -18.4506    0.0000 O   0  0
   25.3920  -14.9688    0.0000 C   0  0
   24.1847  -12.8691    0.0000 O   0  0
   24.1847  -21.2385    0.0000 C   0  0
   21.7643  -21.2443    0.0000 O   0  0
   16.9235  -17.0509    0.0000 C   0  0
   18.0958  -15.0853    0.0000 C   0  0
   18.0958  -18.1123    0.0000 C   0  0
   26.6343  -14.2396    0.0000 C   0  0
   25.4386  -16.1411    0.0000 C   0  0
   25.4327  -13.1023    0.0000 C   0  0
   25.3920  -20.5386    0.0000 N   0  0
   26.5993  -21.2385    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 12 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  1  0
 16 24  1  0
 24 25  1  0
  7  9  2  0
M  END
> <Source_Id>
C06963
D02349
DB00449

> <Synonyms>
Dipivefrin
 Dipivefrine
Dipivefrin (USAN)
 Dipivefrine (INN)
Dipivefrin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dipivefrin

> <Canonical_Smiles>
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1

> <MMDid>
4429

> <Molecular_Formula>
C19H29NO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.204574

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   26.6090  -17.5457    0.0000 C   0  0
   26.6090  -18.9076    0.0000 C   0  0
   27.7884  -19.5885    0.0000 C   0  0
   28.9679  -18.9076    0.0000 N   0  0
   28.9679  -17.5457    0.0000 C   0  0
   27.7884  -16.8647    0.0000 C   0  0
   31.3267  -18.9076    0.0000 C   0  0
   31.3267  -17.5457    0.0000 C   0  0
   30.1473  -16.8647    0.0000 C   0  0
   32.5062  -19.5885    0.0000 C   0  0
   33.6856  -18.9076    0.0000 C   0  0
   33.6856  -17.5457    0.0000 C   0  0
   32.5062  -16.8647    0.0000 C   0  0
   30.1473  -15.5028    0.0000 C   0  0
   31.3288  -14.8207    0.0000 C   0  0
   28.1508  -15.7752    0.0000 C   0  0
   28.1508  -14.4133    0.0000 N   0  0
   26.9950  -16.4548    0.0000 O   0  0
   31.3288  -13.3240    0.0000 N   0  0
   32.4923  -12.6521    0.0000 C   0  0
   30.1334  -12.6337    0.0000 C   0  0
   28.9625  -13.3097    0.0000 C   0  0
   30.1336  -11.2810    0.0000 C   0  0
   33.6474  -13.3190    0.0000 C   0  0
   32.4924  -11.2812    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 20 25  1  0
M  END
> <Source_Id>
C06965
DB00280

> <Synonyms>
Disopyramide
Disopyramide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Disopyramide

> <Canonical_Smiles>
CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C

> <MMDid>
4430

> <Molecular_Formula>
C21H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.231062

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   26.0327  -17.3595    0.0000 C   0  0
   27.2497  -16.6666    0.0000 C   0  0
   26.0270  -18.7628    0.0000 C   0  0
   24.8217  -16.6607    0.0000 C   0  0
   28.4609  -17.3711    0.0000 C   0  0
   27.2380  -19.4673    0.0000 C   0  0
   23.6047  -17.3595    0.0000 C   0  0
   28.4550  -18.7686    0.0000 C   0  0
   29.6778  -16.6783    0.0000 O   0  0
   22.3937  -16.6666    0.0000 N   0  0
   29.6662  -19.4730    0.0000 O   0  0
   21.1884  -17.3654    0.0000 C   0  0
   19.9715  -16.6666    0.0000 C   0  0
   21.1884  -18.7628    0.0000 C   0  0
   18.7603  -17.3654    0.0000 C   0  0
   17.5435  -16.6666    0.0000 C   0  0
   16.3382  -17.3654    0.0000 C   0  0
   17.5435  -15.2692    0.0000 C   0  0
   15.1213  -16.6666    0.0000 C   0  0
   16.3382  -14.5646    0.0000 C   0  0
   15.1213  -15.2692    0.0000 C   0  0
   13.9043  -14.5646    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  6  8  1  0
 20 21  1  0
M  END
> <Source_Id>
C06967
D03879
DB00841

> <Synonyms>
Dobutamine
Dobutamine (USP/INN)
Dobutamine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dobutamine

> <Canonical_Smiles>
CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2

> <MMDid>
4431

> <Molecular_Formula>
C18H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.167794

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   29.3810  -14.1308    0.0000 C   0  0
   29.3810  -15.5298    0.0000 C   0  0
   28.1918  -13.5012    0.0000 S   0  0
   30.7101  -13.7111    0.0000 S   0  0
   28.1918  -16.2294    0.0000 C   0  0  2  0  0  0
   30.7101  -15.9496    0.0000 C   0  0
   27.0027  -14.1308    0.0000 C   0  0  2  0  0  0
   29.4510  -12.5919    0.0000 O   0  0
   27.0726  -12.6618    0.0000 O   0  0
   31.4796  -14.8303    0.0000 C   0  0
   27.0027  -15.5298    0.0000 C   0  0
   28.1918  -17.6284    0.0000 N   0  0
   25.8135  -13.5012    0.0000 C   0  0
   32.8786  -14.8303    0.0000 S   0  0
   27.0027  -18.2580    0.0000 C   0  0
   32.8786  -16.4392    0.0000 O   0  0
   32.8786  -13.5012    0.0000 O   0  0
   34.3476  -14.8303    0.0000 N   0  0
   25.8041  -17.5364    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  6
 10 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  2  0
 14 18  1  0
  6 10  2  0
  7 11  1  0
 15 19  1  0
M  END
> <Source_Id>
C06969

> <Synonyms>
Dorzolamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dorzolamide

> <Canonical_Smiles>
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
4432

> <Molecular_Formula>
C10H16N2O4S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.027221

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   34.3176  -15.7611    0.0000 C   0  0
   34.3117  -17.1590    0.0000 C   0  0
   33.1118  -15.0561    0.0000 N   0  0
   35.5351  -15.0678    0.0000 C   0  0
   35.5234  -17.8639    0.0000 C   0  0
   33.0942  -17.8580    0.0000 C   0  0
   31.8943  -15.7494    0.0000 C   0  0
   36.7409  -15.7725    0.0000 C   0  0
   36.7350  -17.1706    0.0000 C   0  0
   31.8884  -17.1532    0.0000 N   0  0
   33.0942  -19.2620    0.0000 N   0  0
   30.6825  -15.0504    0.0000 N   0  0
   37.9583  -15.0794    0.0000 O   0  0
   37.9466  -17.8756    0.0000 O   0  0
   29.4710  -15.7377    0.0000 C   0  0
   30.6885  -13.6464    0.0000 C   0  0
   39.1700  -15.7842    0.0000 C   0  0
   39.1641  -17.1823    0.0000 C   0  0
   28.2594  -15.0387    0.0000 C   0  0
   29.4826  -12.9416    0.0000 C   0  0
   28.2710  -13.6464    0.0000 N   0  0
   27.0593  -12.9357    0.0000 C   0  0
   25.8418  -13.6347    0.0000 C   0  0
   27.0652  -11.5378    0.0000 O   0  0
   24.6302  -12.9240    0.0000 O   0  0
   25.8361  -15.0328    0.0000 C   0  0
   23.4127  -13.6231    0.0000 C   0  0
   24.6186  -15.7261    0.0000 O   0  0
   23.4070  -15.0270    0.0000 C   0  0
   22.2069  -12.9183    0.0000 C   0  0
   22.2069  -15.7202    0.0000 C   0  0
   20.9894  -13.6231    0.0000 C   0  0
   20.9894  -15.0270    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 29 31  2  0
 30 32  1  0
 31 33  1  0
  7 10  2  0
  8  9  1  0
 20 21  1  0
 28 29  1  0
 32 33  2  0
M  END
> <Source_Id>
C06970
DB00590

> <Synonyms>
Doxazosin
Doxazosin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Doxazosin

> <Canonical_Smiles>
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4

> <MMDid>
4433

> <Molecular_Formula>
C23H25N5O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.18557

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   26.3812  -19.3031    0.0000 C   0  0
   25.5374  -18.1914    0.0000 C   0  0
   25.8732  -16.8319    0.0000 C   0  0
   27.1368  -16.2527    0.0000 C   0  0
   27.7898  -19.3284    0.0000 O   0  0
   28.3929  -16.8762    0.0000 C   0  0
   28.6800  -18.2477    0.0000 C   0  0
   24.8642  -15.8617    0.0000 C   0  0
   23.5196  -16.2505    0.0000 C   0  0
   23.1837  -17.6099    0.0000 C   0  0
   24.1928  -18.5800    0.0000 C   0  0
   30.0137  -18.6856    0.0000 C   0  0
   31.0601  -17.7494    0.0000 C   0  0
   30.7730  -16.3780    0.0000 C   0  0
   29.4390  -15.9400    0.0000 C   0  0
   27.1582  -14.8149    0.0000 C   0  0
   27.1582  -13.4105    0.0000 C   0  0
   28.3829  -12.7036    0.0000 C   0  0
   29.5890  -13.4000    0.0000 N   0  0
   30.7766  -12.7143    0.0000 C   0  0
   29.5893  -14.8178    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C06971
DB01142

> <Synonyms>
Doxepin
Doxepin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Doxepin

> <Canonical_Smiles>
CN(C)CC\C=C\1/c2ccccc2COc3ccccc13

> <MMDid>
4434

> <Molecular_Formula>
C19H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.162314

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   18.4115  -16.8533    0.0000 C   0  0  1  0  0  0
   19.5887  -17.5353    0.0000 C   0  0
   17.2226  -17.5353    0.0000 C   0  0  2  0  0  0
   18.4172  -15.4895    0.0000 C   0  0
   19.5887  -18.9108    0.0000 C   0  0
   20.7777  -16.8533    0.0000 C   0  0
   17.2226  -18.9108    0.0000 C   0  0
   16.0393  -16.8476    0.0000 C   0  0
   17.2284  -14.8018    0.0000 C   0  0
   18.4115  -19.5926    0.0000 O   0  0
   20.7777  -19.5926    0.0000 C   0  0
   21.9551  -17.5353    0.0000 C   0  0
   20.7777  -15.4838    0.0000 O   0  0
   17.2400  -20.5833    0.0000 C   0  0
   15.6548  -19.6218    0.0000 C   0  0
   16.0393  -15.4838    0.0000 C   0  0
   17.2341  -13.4381    0.0000 C   0  0
   21.9551  -18.9108    0.0000 C   0  0
   23.1382  -19.5926    0.0000 C   0  0
   24.3271  -18.9048    0.0000 C   0  0
   25.5043  -19.5868    0.0000 C   0  0
   26.6933  -18.9048    0.0000 C   0  0
   27.8705  -19.5868    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 10  1  0
  9 16  1  0
 12 18  1  0
M  END
> <Source_Id>
C06972
DB00470

> <Synonyms>
Dronabinol
 delta9-Tetrahydrocannabinol
 Tetrahydrocannabinol
Marinol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dronabinol

> <Canonical_Smiles>
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1

> <MMDid>
4435

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   29.4719  -15.4805    0.0000 C   0  0  2  0  0  0
   29.5001  -16.8292    0.0000 C   0  0  2  0  0  0
   30.6543  -14.8205    0.0000 C   0  0  1  0  0  0
   28.3125  -14.7918    0.0000 C   0  0  2  0  0  0
   28.2839  -17.4950    0.0000 C   0  0
   30.6142  -17.5236    0.0000 C   0  0
   31.8078  -15.5149    0.0000 C   0  0
   27.1302  -15.4576    0.0000 C   0  0  1  0  0  0
   27.1888  -16.8119    0.0000 C   0  0
   28.2782  -18.8552    0.0000 O   0  0
   31.7963  -16.8637    0.0000 C   0  0
   30.5665  -18.8839    0.0000 O   0  0
   33.0018  -14.8550    0.0000 O   0  0
   25.9595  -14.7745    0.0000 C   0  0  2  0  0  0
   25.9480  -17.4892    0.0000 C   0  0
   32.9615  -17.5639    0.0000 C   0  0
   24.7885  -15.4462    0.0000 C   0  0
   24.7828  -16.8062    0.0000 C   0  0
   25.9480  -18.8436    0.0000 O   0  0
   34.1496  -16.8981    0.0000 N   0  0
   32.9897  -18.9240    0.0000 O   0  0
   23.6003  -14.7688    0.0000 C   0  0
   23.6062  -17.4835    0.0000 C   0  0
   22.4295  -15.4518    0.0000 C   0  0
   22.4295  -16.8119    0.0000 C   0  0
   23.6062  -18.8436    0.0000 O   0  0
   25.9647  -13.0615    0.0000 C   0  0
   30.6767  -12.6317    0.0000 N   0  0
   31.8769  -11.9648    0.0000 C   0  0
   29.4989  -11.9258    0.0000 C   0  0
   28.3024  -13.0752    0.0000 O   0  0
   29.4467  -18.2002    0.0000 O   0  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
  7 11  2  0
  8  9  1  1
 17 18  2  0
 24 25  1  0
 14 27  1  6
  3 28  1  6
  1  2  1  1
 28 29  1  0
  1  3  1  0
 28 30  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4 31  1  6
  3  7  1  0
  2 32  1  6
  4  8  1  0
M  END
> <Source_Id>
C06973

> <Synonyms>
Doxycycline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Doxycycline

> <Canonical_Smiles>
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O

> <MMDid>
4436

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   18.7894  -17.7623    0.0000 O   0  0
   19.9999  -17.0614    0.0000 P   0  0
   21.2104  -17.7551    0.0000 S   0  0
   22.4210  -17.0543    0.0000 C   0  0
   23.6315  -17.7480    0.0000 C   0  0
   24.8421  -17.0471    0.0000 N   0  3
   26.0526  -17.7410    0.0000 C   0  0
   18.7824  -16.3606    0.0000 O   0  0
   18.7911  -19.1640    0.0000 C   0  0
   17.5779  -19.8661    0.0000 C   0  0
   21.2103  -16.3534    0.0000 O   0  0
   21.2026  -14.9518    0.0000 C   0  0
   22.4127  -14.2441    0.0000 C   0  0
   24.8390  -15.6455    0.0000 C   0  0
   26.0526  -16.3394    0.0000 C   0  0
  2  8  2  0
  3  4  1  0
  1  9  1  0
  1  2  1  0
  9 10  1  0
  4  5  1  0
  2 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
  6 14  1  0
  6  7  1  0
  6 15  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C06975

> <Synonyms>
Echothiophate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echothiophate

> <Canonical_Smiles>
CCOP(=O)(OCC)SCC[N+](C)(C)C

> <MMDid>
4437

> <Molecular_Formula>
C9H23NO3PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
256.114176

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   10.3600   -6.9300    0.0000 C   0  0
   10.3600   -8.3300    0.0000 C   0  0
   11.5724   -9.0300    0.0000 C   0  0
   12.7849   -8.3300    0.0000 C   0  0
   12.7849   -6.9300    0.0000 C   0  0
   11.5724   -6.2300    0.0000 C   0  0
    9.1476   -6.2300    0.0000 O   0  0
   14.0160   -6.2190    0.0000 N   0  3
   15.2212   -6.9147    0.0000 C   0  0
   16.4035   -6.2319    0.0000 C   0  0
   14.0160   -4.8190    0.0000 C   0  0
   14.0160   -7.6190    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  8 12  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C06976
DB01010

> <Synonyms>
Edrophonium
Edrophonium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Edrophonium

> <Canonical_Smiles>
CC[N+](C)(C)c1cccc(O)c1

> <MMDid>
4438

> <Molecular_Formula>
C10H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
166.123738

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   30.5806  -14.9711    0.0000 N   0  0
   30.5686  -13.5683    0.0000 C   0  0
   29.3740  -15.6916    0.0000 C   0  0
   31.9107  -15.3846    0.0000 C   0  0  1  0  0  0
   31.8948  -13.1249    0.0000 C   0  0
   28.1557  -15.0004    0.0000 C   0  0  1  0  0  0
   29.3915  -17.0916    0.0000 O   0  0
   32.7232  -14.2464    0.0000 C   0  0
   26.9666  -15.7210    0.0000 N   0  0
   28.1440  -13.6004    0.0000 C   0  0
   25.7482  -15.0238    0.0000 C   0  0  1  0  0  0
   24.5415  -15.7444    0.0000 C   0  0
   25.7364  -13.6297    0.0000 C   0  0
   23.3290  -15.0532    0.0000 C   0  0
   24.5181  -12.9502    0.0000 O   0  0
   26.9255  -12.9267    0.0000 O   0  0
   22.1223  -15.7736    0.0000 C   0  0
   20.8948  -15.0886    0.0000 C   0  0
   19.6967  -15.8039    0.0000 C   0  0
   19.6474  -17.1990    0.0000 C   0  0
   20.9446  -17.8840    0.0000 C   0  0
   22.1427  -17.1688    0.0000 C   0  0
   23.2870  -13.6836    0.0000 C   0  0
   22.0752  -13.0058    0.0000 C   0  0
   31.9107  -16.7799    0.0000 C   0  0
   30.6683  -17.4967    0.0000 O   0  0
   33.1107  -17.4733    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  6 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
  5  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 15 23  1  0
 23 24  1  0
  4 25  1  1
 25 26  2  0
 25 27  1  0
M  END
> <Source_Id>
C06977

> <Synonyms>
Enalapril

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enalapril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O

> <MMDid>
4439

> <Molecular_Formula>
C20H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.199823

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   35.2100  -18.9700    0.0000 C   0  0
   36.4000  -18.2700    0.0000 C   0  0
   34.0200  -18.2700    0.0000 N   0  0
   35.2100  -20.3700    0.0000 C   0  0
   36.4000  -16.8700    0.0000 C   0  0
   37.6600  -18.9700    0.0000 C   0  0
   32.7600  -18.9700    0.0000 C   0  0
   36.4000  -21.0700    0.0000 C   0  0
   37.6600  -16.1700    0.0000 C   0  0
   37.6600  -20.3700    0.0000 C   0  0
   31.5700  -18.2700    0.0000 C   0  0
   32.7600  -20.3700    0.0000 O   0  0
   38.8500  -16.8700    0.0000 C   0  0
   30.3800  -18.9700    0.0000 C   0  0
   31.5700  -16.9400    0.0000 C   0  0
   38.8500  -18.2700    0.0000 C   0  0
   40.0400  -16.1700    0.0000 N   0  0
   29.1900  -18.3400    0.0000 C   0  0
   30.3800  -16.2400    0.0000 C   0  0
   40.0400  -18.9700    0.0000 C   0  0
   41.3000  -16.8700    0.0000 C   0  0
   29.1900  -16.9400    0.0000 C   0  0
   41.3000  -18.2700    0.0000 C   0  0
   27.9300  -16.2400    0.0000 O   0  0
   26.7400  -16.9400    0.0000 C   0  0
   40.0228  -14.7701    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
  8 10  1  0
 19 22  1  0
 21 23  1  0
 17 26  1  0
M  END
> <Source_Id>
C06978
D07894

> <Synonyms>
Encainide
Encainide (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Encainide

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)Nc2ccccc2CCC3CCCCN3C

> <MMDid>
4440

> <Molecular_Formula>
C22H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.215078

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   22.3469  -17.3424    0.0000 C   0  0
   22.3528  -15.9491    0.0000 C   0  0
   23.5535  -18.0535    0.0000 N   0  0
   21.1462  -18.0535    0.0000 N   0  0
   23.5652  -15.2613    0.0000 C   0  0
   21.1462  -15.2496    0.0000 C   0  0
   24.7660  -17.3598    0.0000 C   0  0
   23.5418  -19.4523    0.0000 C   0  0
   19.9337  -17.3481    0.0000 C   0  0
   24.7718  -15.9608    0.0000 C   0  0
   23.5768  -13.8566    0.0000 O   0  0
   19.9279  -15.9434    0.0000 C   0  0
   22.3236  -20.1461    0.0000 C   0  0
   18.7154  -18.0476    0.0000 N   0  0
   25.9958  -15.2730    0.0000 C   0  0
   18.7154  -15.2496    0.0000 F   0  0
   18.7154  -19.4523    0.0000 C   0  0
   17.5030  -17.3424    0.0000 C   0  0
   27.2024  -15.9784    0.0000 O   0  0
   26.0017  -13.8682    0.0000 O   0  0
   17.5030  -20.1461    0.0000 C   0  0
   16.2907  -18.0476    0.0000 C   0  0
   16.2907  -19.4523    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
  7 10  2  0
  9 12  1  0
 22 23  1  0
M  END
> <Source_Id>
C06979
D00310
DB00467

> <Synonyms>
Enoxacin
Enoxacin (USAN/INN)
 ENX
 Penetrex (TN)
Enoxacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Enoxacin

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <MMDid>
4441

> <Molecular_Formula>
C15H17FN4O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.1284692

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   30.1234  -16.0990    0.0000 C   0  0
   28.9178  -16.8212    0.0000 C   0  0
   30.1001  -14.7012    0.0000 C   0  0
   31.3466  -16.7863    0.0000 O   0  0
   27.6247  -16.1399    0.0000 C   0  0
   28.8770  -14.0255    0.0000 C   0  0
   32.5520  -16.0640    0.0000 C   0  0
   27.6714  -14.7361    0.0000 C   0  0
   33.7752  -16.7513    0.0000 C   0  0
   26.4484  -14.0605    0.0000 C   0  0
   34.9692  -16.0291    0.0000 C   0  0
   33.7926  -18.1491    0.0000 O   0  0
   25.2544  -14.7770    0.0000 C   0  0
   36.1922  -16.7106    0.0000 N   0  0
   24.0255  -14.1014    0.0000 C   0  0
   37.3979  -15.9884    0.0000 C   0  0
   22.8256  -14.8177    0.0000 O   0  0
   24.0079  -12.7035    0.0000 O   0  0
   38.6209  -16.6756    0.0000 C   0  0
   37.3746  -14.5905    0.0000 C   0  0
   21.6025  -14.1421    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
  6  8  2  0
M  END
> <Source_Id>
C06980
D07916
DB00187

> <Synonyms>
Esmolol
Esmolol (INN)
Esmolol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Esmolol

> <Canonical_Smiles>
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1

> <MMDid>
4442

> <Molecular_Formula>
C16H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.178359

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   24.1204  -15.0272    0.0000 C   0  0  1  0  0  0
   25.3322  -15.7262    0.0000 N   0  0
   22.9029  -15.7262    0.0000 C   0  0
   24.1204  -13.6290    0.0000 C   0  0
   26.5497  -15.0272    0.0000 C   0  0
   21.6912  -15.0272    0.0000 C   0  0
   25.3322  -12.9242    0.0000 O   0  0
   27.7556  -15.7262    0.0000 C   0  0
   28.9674  -15.0272    0.0000 N   0  0
   30.1848  -15.7262    0.0000 C   0  0  1  0  0  0
   31.3966  -15.0272    0.0000 C   0  0
   30.1848  -17.1244    0.0000 C   0  0
   32.6082  -15.7262    0.0000 C   0  0
   31.3966  -17.8293    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C06984

> <Synonyms>
Ethambutol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethambutol

> <Canonical_Smiles>
CC[C@@H](CO)NCCN[C@@H](CC)CO

> <MMDid>
4443

> <Molecular_Formula>
C10H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.183778

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.4586   -0.1828    0.0000 C   0  0
   -0.3207    0.0759    0.0000 C   0  0
    0.9448    0.4793    0.0000 O   0  0
    0.0310   -0.8931    0.0000 O   0  0
    1.2655   -0.3724    0.0000 C   0  0
   -0.3172    0.8966    0.0000 C   0  0
   -1.0276   -0.3379    0.0000 C   0  0
    0.4655    1.1483    0.0000 C   0  0
    0.5724   -1.5138    0.0000 C   0  0
    1.3345   -1.1931    0.0000 C   0  0
   -1.0276    1.3103    0.0000 C   0  0
   -1.7448    0.0724    0.0000 C   0  0
    0.7276    1.9310    0.0000 O   0  0
    0.3862   -2.3172    0.0000 O   0  0
   -1.7448    0.8966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
  6  8  1  0
  9 10  1  0
 12 15  2  0
M  END
> <Source_Id>
C06986

> <Synonyms>
Spirodilactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spirodilactone

> <Canonical_Smiles>
O=C1CCC2(O1)OC(=O)c3ccccc23

> <MMDid>
4444

> <Molecular_Formula>
C11H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.04226

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    3.8042   -8.6292    0.0000 C   0  0  2  0  0  0
    3.8042   -9.4583    0.0000 C   0  0  2  0  0  0
    4.5245   -9.8750    0.0000 C   0  0  1  0  0  0
    5.2407   -9.4583    0.0000 C   0  0  2  0  0  0
    5.2407   -8.6292    0.0000 C   0  0  1  0  0  0
    4.5245   -8.2167    0.0000 C   0  0  1  0  0  0
    3.0857   -8.2163    0.0000 Cl  0  0
    4.5256  -10.7042    0.0000 Cl  0  0
    5.9596   -8.2172    0.0000 Cl  0  0
    4.5256   -7.3875    0.0000 Cl  0  0
    3.0857   -9.8754    0.0000 Cl  0  0
    5.9596   -9.8745    0.0000 Cl  0  0
  6  1  1  0
  1  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  5  9  1  1
  3  4  1  0
  6 10  1  6
  4  5  1  0
  2 11  1  6
  5  6  1  0
  4 12  1  6
M  END
> <Source_Id>
C06988

> <Synonyms>
beta-1,2,3,4,5,6-Hexachlorocyclohexane
 beta-Hexachlorocyclohexane
 beta-BHC
 beta-Lindane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-1,2,3,4,5,6-Hexachlorocyclohexane

> <Canonical_Smiles>
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl

> <MMDid>
4445

> <Molecular_Formula>
C6H6Cl6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.86006626

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    5.3773  -11.6845    0.0000 C   0  0
    4.6669  -11.2741    0.0000 C   0  0
    5.3773  -12.5128    0.0000 C   0  0
    6.0987  -11.2741    0.0000 Cl  0  0
    3.9455  -11.6845    0.0000 C   0  0
    4.6669  -12.9307    0.0000 C   0  0
    6.0987  -12.9307    0.0000 Cl  0  0
    3.9455  -12.5128    0.0000 C   0  0
    4.6697  -10.4491    0.0000 Cl  0  0
    3.2324  -11.2697    0.0000 Cl  0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  5  8  1  0
  6  8  2  0
  2  9  1  0
  1  2  1  0
  5 10  1  0
M  END
> <Source_Id>
C06989

> <Synonyms>
delta-3,4,5,6-Tetrachlorocyclohexene
 3,4,5,6-Tetrachlorocyclohexene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-3,4,5,6-Tetrachlorocyclohexene

> <Canonical_Smiles>
ClC1C=CC(Cl)C(Cl)C1Cl

> <MMDid>
4446

> <Molecular_Formula>
C6H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.92236084

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    0.5103    0.2966    0.0000 C   0  0
    0.5103   -0.5345    0.0000 C   0  0
   -0.2034    0.7103    0.0000 C   0  0
    1.2310    0.7103    0.0000 Cl  0  0
   -0.2034   -0.9448    0.0000 C   0  0
   -0.9207    0.2966    0.0000 C   0  0
   -0.9207   -0.5345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  7  2  0
M  END
> <Source_Id>
C06990

> <Synonyms>
Chlorobenzene
 Monochlorobenzene
 Benzene chloride
 Phenyl chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorobenzene

> <Canonical_Smiles>
Clc1ccccc1

> <MMDid>
4447

> <Molecular_Formula>
C6H5Cl

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.00797771

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   23.3738  -17.9142    0.0000 C   0  0
   24.5844  -18.6101    0.0000 C   0  0
   23.3621  -16.5047    0.0000 C   0  0
   22.1632  -18.6101    0.0000 C   0  0
   25.8008  -17.9083    0.0000 C   0  0
   24.5844  -15.7971    0.0000 C   0  0
   20.9409  -17.9142    0.0000 C   0  0
   25.8008  -16.5047    0.0000 C   0  0
   27.0231  -18.6101    0.0000 C   0  0
   19.7245  -18.6101    0.0000 N   0  0
   20.9409  -16.5047    0.0000 C   0  0
   28.3214  -19.3996    0.0000 F   0  0
   27.6664  -17.5574    0.0000 F   0  0
   26.2511  -19.7564    0.0000 F   0  0
   18.5022  -17.9142    0.0000 C   0  0
   17.2856  -18.6101    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  9 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 15 16  1  0
  6  8  1  0
M  END
> <Source_Id>
C06996
D07945
DB00574
DB01191

> <Synonyms>
Fenfluramine
Fenfluramine (INN)
 Ponderax (TN)
Fenfluramine
Dexfenfluramine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Fenfluramine

> <Canonical_Smiles>
CCNC(C)Cc1cccc(c1)C(F)(F)F

> <MMDid>
4448

> <Molecular_Formula>
C12H16F3N

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.1234836

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   23.5165  -24.7775    0.0000 C   0  0
   23.5165  -26.1773    0.0000 C   0  0
   24.7287  -26.8772    0.0000 C   0  0
   25.9410  -26.1773    0.0000 C   0  0
   25.9410  -24.7775    0.0000 C   0  0
   24.7287  -24.0776    0.0000 C   0  0
   27.1783  -24.0776    0.0000 O   0  0
   28.3906  -24.7775    0.0000 C   0  0
   29.6028  -24.0776    0.0000 C   0  0
   28.3906  -26.1773    0.0000 C   0  0
   29.6028  -26.8772    0.0000 C   0  0
   30.8150  -26.1773    0.0000 C   0  0
   30.8150  -24.7775    0.0000 C   0  0
   32.0075  -24.0776    0.0000 C   0  0
   33.2198  -24.7775    0.0000 C   0  0
   34.4320  -24.0776    0.0000 O   0  0
   32.0025  -22.6780    0.0000 C   0  0
   33.2198  -26.1771    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 15 18  2  0
M  END
> <Source_Id>
C06997
D02350
DB00573

> <Synonyms>
Fenoprofen
Fenoprofen (USAN/INN)
Fenoprofen

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Fenoprofen

> <Canonical_Smiles>
CC(C(=O)O)c1cccc(Oc2ccccc2)c1

> <MMDid>
4449

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
   24.0878  -18.8016    0.0000 C   0  0
   24.0878  -20.2039    0.0000 C   0  0
   25.3021  -20.9050    0.0000 C   0  0
   26.5166  -20.2039    0.0000 C   0  0
   26.5166  -18.8016    0.0000 C   0  0
   25.3021  -18.1005    0.0000 C   0  0
   28.9454  -20.2039    0.0000 C   0  0
   28.9454  -18.8016    0.0000 C   0  0
   27.7310  -18.1005    0.0000 C   0  0
   30.1598  -20.9050    0.0000 C   0  0
   31.3742  -20.2039    0.0000 C   0  0
   31.3742  -18.8016    0.0000 C   0  0
   30.1598  -18.1005    0.0000 C   0  0
   27.7310  -16.6982    0.0000 C   0  0
   28.9475  -15.9959    0.0000 C   0  0
   28.9475  -14.5936    0.0000 C   0  0
   27.7330  -13.8924    0.0000 N   0  0
   26.5166  -14.5948    0.0000 C   0  0
   26.5166  -15.9971    0.0000 C   0  0
   26.5166  -17.3993    0.0000 O   0  0
   27.7330  -12.4914    0.0000 C   0  0
   28.9480  -11.7899    0.0000 C   0  0
   30.1456  -12.4815    0.0000 C   0  0
   31.3347  -11.7951    0.0000 C   0  0
   32.5280  -12.4842    0.0000 C   0  0
   31.3349  -10.3881    0.0000 O   0  0
   32.5280  -13.8933    0.0000 C   0  0
   33.7424  -14.5946    0.0000 C   0  0
   34.9567  -13.8934    0.0000 C   0  0
   34.9568  -12.4843    0.0000 C   0  0
   33.7425  -11.7831    0.0000 C   0  0
   36.1702  -14.5941    0.0000 C   0  0
   37.3671  -13.9029    0.0000 C   0  0
   38.5566  -14.5898    0.0000 O   0  0
   37.3672  -12.4917    0.0000 O   0  0
   35.1787  -15.5857    0.0000 C   0  0
   37.1618  -15.5857    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
  9 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 32 37  1  0
M  END
> <Source_Id>
C06999
HMDB05030
D07958
DB00950

> <Synonyms>
Fexofenadine
 4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)- alpha,alpha-dimethylbenzeneacetic acid
Fexofenadine
Fexofenadine (INN)
 Telfast (TN)
Fexofenadine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Fexofenadine

> <Canonical_Smiles>
CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
4450

> <Molecular_Formula>
C32H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.287909

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   22.8900  -14.9800    0.0000 C   0  0
   22.8900  -16.3800    0.0000 C   0  0
   24.1500  -17.0800    0.0000 N   0  0
   25.3400  -16.3800    0.0000 C   0  0
   25.3400  -14.9800    0.0000 C   0  0
   24.1500  -14.2800    0.0000 C   0  0
   26.6000  -17.0800    0.0000 C   0  0
   27.7900  -16.3800    0.0000 N   0  0
   28.9800  -17.0800    0.0000 C   0  0
   30.1700  -16.3800    0.0000 C   0  0
   28.9800  -18.4800    0.0000 O   0  0
   31.3600  -17.0800    0.0000 C   0  0
   32.5500  -16.3800    0.0000 C   0  0
   32.5500  -14.9800    0.0000 C   0  0
   31.3600  -14.2800    0.0000 C   0  0
   30.1700  -14.9800    0.0000 C   0  0
   31.3600  -12.8800    0.0000 O   0  0
   32.6200  -12.1100    0.0000 C   0  0
   33.8100  -12.8100    0.0000 C   0  0
   35.0000  -13.5100    0.0000 F   0  0
   33.1100  -14.0700    0.0000 F   0  0
   34.5100  -11.6200    0.0000 F   0  0
   31.3600  -18.4800    0.0000 O   0  0
   32.5500  -19.1800    0.0000 C   0  0
   33.7400  -18.4800    0.0000 C   0  0
   34.9300  -17.7800    0.0000 F   0  0
   34.4400  -19.6700    0.0000 F   0  0
   33.0400  -17.2200    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <Source_Id>
C07001
DB01195

> <Synonyms>
Flecainide
Flecainide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Flecainide

> <Canonical_Smiles>
FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2

> <MMDid>
4451

> <Molecular_Formula>
C17H20F6N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.1378122

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   25.8300  -17.7800    0.0000 C   0  0
   25.8300  -19.1800    0.0000 C   0  0
   27.0200  -19.8800    0.0000 C   0  0
   28.2800  -19.1800    0.0000 C   0  0
   28.2800  -17.7800    0.0000 C   0  0  2  0  0  0
   27.0200  -17.0800    0.0000 C   0  0
   29.4700  -19.8800    0.0000 C   0  0
   30.6600  -19.1800    0.0000 C   0  0
   30.6600  -17.7800    0.0000 C   0  0  2  0  0  0
   29.4700  -17.0800    0.0000 C   0  0  2  0  0  0
   31.8500  -17.0800    0.0000 C   0  0  1  0  0  0
   31.8500  -15.6800    0.0000 C   0  0  2  0  0  0
   30.6600  -14.9800    0.0000 C   0  0
   29.4700  -15.6800    0.0000 C   0  0  2  0  0  0
   33.1800  -17.5000    0.0000 C   0  0
   34.0200  -16.3800    0.0000 C   0  0
   33.1800  -15.2600    0.0000 C   0  0  2  0  0  0
   24.6400  -19.8800    0.0000 O   0  0
   28.2800  -16.3800    0.0000 C   0  0
   28.2800  -14.9800    0.0000 O   0  0
   31.8500  -14.2800    0.0000 C   0  0
   33.1800  -13.5100    0.0000 C   0  0
   29.4700  -18.4800    0.0000 F   0  0
   34.5100  -14.9100    0.0000 O   0  0
   34.4400  -12.8100    0.0000 C   0  0
   31.9900  -12.8100    0.0000 O   0  0
   35.6300  -13.5100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 10 23  1  6
 17 24  1  6
 22 25  1  0
 22 26  2  0
 25 27  1  0
M  END
> <Source_Id>
C07004
LMST02030103
DB00687

> <Synonyms>
Fludrocortisone
LMST02030103
Fludrocortisone

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Fludrocortisone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
4452

> <Molecular_Formula>
C21H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.1999032

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   24.8590  -16.7061    0.0000 C   0  0
   24.8590  -18.0877    0.0000 C   0  0
   26.0554  -18.7785    0.0000 C   0  0
   27.2519  -18.0877    0.0000 C   0  0
   27.2519  -16.7061    0.0000 C   0  0  2  0  0  0
   26.0554  -16.0154    0.0000 C   0  0
   28.4483  -18.7785    0.0000 C   0  0  2  0  0  0
   29.6447  -18.0877    0.0000 C   0  0
   29.6447  -16.7061    0.0000 C   0  0  2  0  0  0
   28.4483  -16.0154    0.0000 C   0  0  2  0  0  0
   30.8412  -16.0154    0.0000 C   0  0  1  0  0  0
   30.8412  -14.6338    0.0000 C   0  0  2  0  0  0
   29.6447  -13.9430    0.0000 C   0  0
   28.4483  -14.6338    0.0000 C   0  0  2  0  0  0
   32.1551  -16.4422    0.0000 C   0  0
   32.9672  -15.3246    0.0000 C   0  0  2  0  0  0
   32.1551  -14.2069    0.0000 C   0  0  1  0  0  0
   23.6625  -18.7785    0.0000 O   0  0
   27.2519  -15.3246    0.0000 C   0  0
   27.2539  -13.9442    0.0000 O   0  0
   30.8412  -13.2522    0.0000 C   0  0
   28.4483  -20.1600    0.0000 F   0  0
   34.2811  -14.8976    0.0000 O   0  0
   34.2811  -13.5161    0.0000 C   0  0
   32.9672  -13.0892    0.0000 O   0  0
   34.2811  -12.1267    0.0000 C   0  0
   35.6705  -13.5161    0.0000 C   0  0
   32.1551  -12.1227    0.0000 C   0  0
   33.3668  -11.4230    0.0000 O   0  0
   30.9830  -11.4464    0.0000 C   0  0
   29.7902  -12.1356    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
  7 22  1  6
 16 23  1  6
 23 24  1  0
 24 25  1  0
 17 25  1  6
 24 26  1  0
 24 27  1  0
 17 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <Source_Id>
C07005
DB00180

> <Synonyms>
Flunisolide
 Flunisolide anhydrous
Flunisolide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Flunisolide

> <Canonical_Smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
4453

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.4600  -16.5200    0.0000 C   0  0
   26.4600  -17.9200    0.0000 C   0  0
   27.6500  -18.6200    0.0000 C   0  0
   28.8400  -17.9200    0.0000 C   0  0
   28.8400  -16.5200    0.0000 C   0  0  2  0  0  0
   27.6500  -15.8900    0.0000 C   0  0
   30.0300  -18.6200    0.0000 C   0  0  2  0  0  0
   31.2200  -17.9200    0.0000 C   0  0
   31.2200  -16.5200    0.0000 C   0  0  2  0  0  0
   30.0300  -15.8900    0.0000 C   0  0  2  0  0  0
   32.4800  -15.8900    0.0000 C   0  0  1  0  0  0
   32.4800  -14.4900    0.0000 C   0  0  2  0  0  0
   31.2200  -13.7900    0.0000 C   0  0
   30.0300  -14.4900    0.0000 C   0  0  2  0  0  0
   33.7400  -16.3100    0.0000 C   0  0
   34.5800  -15.1900    0.0000 C   0  0  2  0  0  0
   33.7400  -14.0700    0.0000 C   0  0  2  0  0  0
   25.2700  -18.6200    0.0000 O   0  0
   28.8400  -15.1900    0.0000 C   0  0
   28.8400  -13.7900    0.0000 O   0  0
   32.4800  -13.0900    0.0000 C   0  0
   33.7400  -11.9700    0.0000 C   0  0
   30.0300  -17.2200    0.0000 F   0  0
   30.0300  -20.0200    0.0000 F   0  0
   35.0000  -11.2700    0.0000 O   0  0
   32.6200  -11.2700    0.0000 C   0  0
   31.4300  -11.9700    0.0000 O   0  0
   35.0923  -13.7077    0.0000 O   0  0
   35.9800  -15.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 10 23  1  6
  7 24  1  6
 22 25  2  0
 22 26  1  0
 26 27  1  0
 17 28  1  6
 16 29  1  6
M  END
> <Source_Id>
C07006

> <Synonyms>
Fluocinolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluocinolone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO

> <MMDid>
4454

> <Molecular_Formula>
C21H26F2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.1697464

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   20.3214  -19.6630    0.0000 C   0  0
   21.5287  -18.9688    0.0000 N   0  0
   20.3214  -21.0568    0.0000 C   0  0
   19.1084  -18.9688    0.0000 C   0  0
   22.7533  -19.6863    0.0000 C   0  0
   21.5287  -17.5517    0.0000 C   0  0
   21.5287  -21.7450    0.0000 S   0  0
   19.1084  -21.7450    0.0000 C   0  0
   17.9012  -19.6863    0.0000 C   0  0
   22.7533  -21.0334    0.0000 C   0  0
   23.9665  -18.9864    0.0000 C   0  0
   22.7533  -16.8518    0.0000 C   0  0
   17.9012  -21.0334    0.0000 C   0  0
   23.9665  -21.7333    0.0000 C   0  0
   25.1912  -19.6980    0.0000 C   0  0
   22.7533  -15.4463    0.0000 C   0  0
   25.1912  -21.0217    0.0000 C   0  0
   23.9665  -14.7464    0.0000 N   0  0
   23.9082  -13.3468    0.0000 C   0  0
   25.1738  -15.4463    0.0000 C   0  0
   25.1912  -12.6586    0.0000 C   0  0
   26.4044  -14.7349    0.0000 C   0  0
   26.4044  -13.3701    0.0000 N   0  0
   27.6874  -12.6994    0.0000 C   0  0
   28.8976  -13.4271    0.0000 C   0  0
   30.1262  -12.7465    0.0000 O   0  0
   26.4233  -18.9892    0.0000 C   0  0
   27.5800  -18.2700    0.0000 F   0  0
   27.0900  -20.1600    0.0000 F   0  0
   25.6900  -17.7800    0.0000 F   0  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  7 10  1  0
  9 13  1  0
 15 17  1  0
 22 23  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 24 25  1  0
 25 26  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source_Id>
C07010
DB00623

> <Synonyms>
Fluphenazine
Fluphenazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fluphenazine

> <Canonical_Smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
4455

> <Molecular_Formula>
C22H26F3N3OS

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.1748676

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   25.2700  -14.1400    0.0000 C   0  0
   25.2700  -15.5400    0.0000 C   0  0
   26.4600  -16.2400    0.0000 C   0  0
   27.7200  -15.5400    0.0000 C   0  0
   27.7200  -14.1400    0.0000 C   0  0
   26.4600  -13.4400    0.0000 C   0  0
   24.0800  -13.4400    0.0000 F   0  0
   28.9100  -16.2400    0.0000 C   0  0
   29.4000  -17.5700    0.0000 C   0  0
   30.7300  -17.5700    0.0000 C   0  0
   31.1500  -16.2400    0.0000 N   0  0
   30.0300  -15.4000    0.0000 C   0  0
   28.7000  -18.7600    0.0000 C   0  0
   29.4000  -20.0200    0.0000 C   0  0
   30.8000  -20.0200    0.0000 C   0  0
   31.5000  -18.7600    0.0000 C   0  0
   30.0300  -14.0000    0.0000 C   0  0
   33.6000  -16.2400    0.0000 C   0  0
   32.4100  -15.5400    0.0000 C   0  0
   32.4100  -14.1400    0.0000 C   0  0
   31.2200  -13.3000    0.0000 C   0  0
   31.2200  -11.9000    0.0000 C   0  0  2  0  0  0
   32.4100  -11.2000    0.0000 C   0  0
   33.6000  -11.9000    0.0000 C   0  0  1  0  0  0
   34.7900  -11.2000    0.0000 C   0  0
   35.9800  -11.9000    0.0000 C   0  0
   37.1700  -11.2000    0.0000 O   0  0
   35.9800  -13.3000    0.0000 O   0  0
   30.0300  -11.2000    0.0000 O   0  0
   33.6000  -13.3000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 12  2  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 16  2  0
 12 17  1  0
 18 19  1  0
 11 19  1  0
 19 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 22 29  1  1
 24 30  1  1
M  END
> <Source_Id>
C07014

> <Synonyms>
Fluvastatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluvastatin

> <Canonical_Smiles>
CC(C)n1c(\C=C\[C@@H](O)C[C@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13

> <MMDid>
4456

> <Molecular_Formula>
C24H26FNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.1845872

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   22.8900  -14.6300    0.0000 C   0  0
   22.8900  -16.0300    0.0000 C   0  0
   24.0800  -16.7300    0.0000 C   0  0
   25.3400  -16.0300    0.0000 C   0  0
   25.3400  -14.6300    0.0000 C   0  0
   24.0800  -13.9300    0.0000 C   0  0
   26.5300  -13.9300    0.0000 C   0  0
   27.7900  -14.6300    0.0000 C   0  0
   28.9800  -13.9300    0.0000 C   0  0
   30.1700  -14.6300    0.0000 C   0  0
   31.4300  -13.9300    0.0000 P   0  0
   32.6200  -14.6300    0.0000 C   0  0
   33.8100  -13.9300    0.0000 C   0  0
   35.0700  -14.6300    0.0000 N   0  0
   31.4300  -12.4600    0.0000 O   0  0
   33.8100  -12.5300    0.0000 O   0  0
   35.4900  -15.9600    0.0000 C   0  0
   36.8900  -15.9600    0.0000 C   0  0  1  0  0  0
   37.3100  -14.6300    0.0000 C   0  0
   36.1900  -13.7900    0.0000 C   0  0  1  0  0  0
   37.5900  -17.2200    0.0000 C   0  0
   36.8900  -18.4100    0.0000 C   0  0
   37.5900  -19.6000    0.0000 C   0  0
   38.9900  -19.6000    0.0000 C   0  0
   39.6900  -18.4100    0.0000 C   0  0
   38.9900  -17.2200    0.0000 C   0  0
   36.1900  -12.3900    0.0000 C   0  0
   37.3800  -11.6900    0.0000 O   0  0
   35.0000  -11.6900    0.0000 O   0  0
   31.4300  -15.4700    0.0000 O   0  0
   31.4300  -16.8700    0.0000 C   0  0
   30.2400  -17.5700    0.0000 O   0  0
   32.6200  -17.5700    0.0000 C   0  0
   33.8100  -16.8700    0.0000 C   0  0
   32.6200  -18.9700    0.0000 C   0  0
   29.0500  -16.8700    0.0000 C   0  0
   27.8600  -17.5700    0.0000 C   0  0
   29.0500  -15.4700    0.0000 O   0  0
   26.6700  -16.8700    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 18 21  1  1
 20 27  1  6
 27 28  1  0
 27 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
M  END
> <Source_Id>
C07016
DB00492

> <Synonyms>
Fosinopril
Fosinopril

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fosinopril

> <Canonical_Smiles>
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)C(C)C

> <MMDid>
4457

> <Molecular_Formula>
C30H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.301191

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   26.8252  -19.4896    0.0000 C   0  0
   26.8192  -18.0900    0.0000 C   0  0
   28.0263  -20.1953    0.0000 C   0  0
   25.6122  -20.1836    0.0000 C   0  0
   28.0322  -17.3962    0.0000 C   0  0
   25.6122  -17.3905    0.0000 O   0  0
   29.2393  -19.5012    0.0000 C   0  0
   24.4051  -19.4896    0.0000 N   0  0
   25.6122  -21.5831    0.0000 O   0  0
   29.2451  -18.1017    0.0000 C   0  0
   25.6181  -15.9967    0.0000 C   0  0
   30.4405  -20.2010    0.0000 Cl  0  0
   23.1982  -20.1836    0.0000 C   0  0
   21.9911  -19.4838    0.0000 C   0  0
   20.7840  -20.1836    0.0000 C   0  0
   20.7840  -21.5772    0.0000 C   0  0
   19.5769  -19.4838    0.0000 C   0  0
   19.5710  -22.2770    0.0000 C   0  0
   18.3639  -20.1836    0.0000 C   0  0
   18.3698  -21.5772    0.0000 C   0  0
   17.1628  -22.2712    0.0000 S   0  0
   15.9557  -21.5772    0.0000 N   0  0
   17.1628  -23.6707    0.0000 O   0  0
   17.1802  -20.7200    0.0000 O   0  0
   14.7428  -22.2712    0.0000 C   0  0
   13.5358  -21.5714    0.0000 N   0  0
   14.7428  -23.6648    0.0000 O   0  0
   12.3287  -22.2712    0.0000 C   0  0
   12.3287  -23.6648    0.0000 C   0  0
   11.1216  -21.5714    0.0000 C   0  0
   11.1216  -24.3646    0.0000 C   0  0
    9.9145  -22.2712    0.0000 C   0  0
    9.9145  -23.6648    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
  7 10  2  0
 19 20  1  0
 32 33  1  0
M  END
> <Source_Id>
C07022
DB01016

> <Synonyms>
Glyburide
 Glibenclamide
Glibenclamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Glyburide

> <Canonical_Smiles>
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3

> <MMDid>
4458

> <Molecular_Formula>
C23H28ClN3O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.14382071

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   26.5300  -16.4500    0.0000 C   0  0
   26.6700  -15.5400    0.0000 C   0  0
   27.6500  -16.1700    0.0000 C   0  0  2  0  0  0
   27.9300  -15.0500    0.0000 C   0  0  1  0  0  0
   26.7400  -13.7900    0.0000 N   0  0
   29.4000  -16.1700    0.0000 C   0  0
   29.1200  -15.0500    0.0000 C   0  0
   30.3800  -16.6600    0.0000 C   0  0
   31.4300  -17.5700    0.0000 N   0  0
   32.5500  -17.5700    0.0000 C   0  0
   33.1100  -16.5200    0.0000 C   0  0
   33.1100  -18.6200    0.0000 O   0  0
   26.0400  -12.6700    0.0000 C   0  0
   25.5500  -15.0500    0.0000 C   0  0
   34.4400  -16.5200    0.0000 C   0  0
   34.8600  -15.2600    0.0000 C   0  0
   33.8100  -14.4900    0.0000 N   0  0
   32.6900  -15.2600    0.0000 N   0  0
   35.3500  -17.5000    0.0000 C   0  0
   36.6100  -17.2200    0.0000 C   0  0
   37.0300  -15.9600    0.0000 C   0  0
   36.1200  -14.9800    0.0000 C   0  0
   33.8100  -13.1600    0.0000 C   0  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  4  5  1  0
  7  8  1  0
  5 13  1  0
  2 14  1  0
  1 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 18  2  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 22  2  0
 17 23  1  0
M  END
> <Source_Id>
C07023
D04370

> <Synonyms>
Granisetron
Granisetron (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Granisetron

> <Canonical_Smiles>
CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34

> <MMDid>
4459

> <Molecular_Formula>
C18H24N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.195011

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    2.5035    0.4759    0.0000 N   0  0
    3.1276    0.0414    0.0000 C   0  0
    1.7448    0.2310    0.0000 C   0  0  2  0  0  0
    2.7862    1.3000    0.0000 C   0  0
    3.8552    0.5759    0.0000 C   0  0
    3.2103   -0.7966    0.0000 N   0  0
    1.0724    0.7345    0.0000 O   0  0
    1.4897   -0.5069    0.0000 C   0  0  1  0  0  0
    3.6414    1.2966    0.0000 N   0  0
    4.5966    0.2517    0.0000 C   0  0
    3.9897   -1.1448    0.0000 C   0  0
    0.4172    0.2655    0.0000 C   0  0  1  0  0  0
    0.6724   -0.5069    0.0000 C   0  0
    1.9655   -1.1793    0.0000 O   0  0
    4.6931   -0.6241    0.0000 N   0  0
    5.2517    0.7379    0.0000 N   0  0
   -0.3621    0.5172    0.0000 C   0  0
    0.2345   -1.2414    0.0000 O   0  0
   -0.9724   -0.0345    0.0000 O   0  0
   -1.8000   -0.0345    0.0000 P   0  0
   -2.6241   -0.0345    0.0000 O   0  0
   -1.8035   -0.8586    0.0000 O   0  0
   -1.8035    0.7897    0.0000 O   0  0
   -3.4483   -0.0310    0.0000 P   0  0
   -4.2724   -0.0310    0.0000 O   0  0
   -3.4517   -0.8552    0.0000 O   0  0
   -3.4517    0.7966    0.0000 O   0  0
   -5.1000   -0.0276    0.0000 P   0  0
   -5.1034   -0.8517    0.0000 O   0  0
   -5.9241   -0.0207    0.0000 O   0  0
   -5.1034    0.8000    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C07024

> <Synonyms>
3'-Keto-3'-deoxy-ATP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Keto-3'-deoxy-ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)[C@H]3O

> <MMDid>
4460

> <Molecular_Formula>
C10H14N5O13P3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.980101

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    0.9448    0.4655    0.0000 N   0  0
    1.5724    0.0310    0.0000 C   0  0
    0.1862    0.2172    0.0000 C   0  0  2  0  0  0
    1.2276    1.2862    0.0000 C   0  0
    2.3000    0.5655    0.0000 C   0  0
    1.6517   -0.8069    0.0000 N   0  0
   -0.4828    0.7172    0.0000 O   0  0
   -0.0690   -0.5207    0.0000 C   0  0  1  0  0  0
    2.0828    1.2793    0.0000 N   0  0
    3.0379    0.2379    0.0000 C   0  0
    2.4310   -1.1552    0.0000 C   0  0
   -1.1379    0.2517    0.0000 C   0  0  1  0  0  0
   -0.8862   -0.5207    0.0000 C   0  0
    0.4103   -1.1897    0.0000 O   0  0
    3.1345   -0.6414    0.0000 N   0  0
    3.6931    0.7241    0.0000 N   0  0
   -1.9207    0.5034    0.0000 C   0  0
   -1.3724   -1.1897    0.0000 O   0  0
   -2.5310   -0.0483    0.0000 O   0  0
   -3.3552   -0.0483    0.0000 P   0  0
   -3.3621   -0.8759    0.0000 O   0  0
   -4.1828   -0.0483    0.0000 O   0  0
   -3.3621    0.7793    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C07025

> <Synonyms>
3'-Keto-3'-deoxy-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Keto-3'-deoxy-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)C(=O)[C@H]3O

> <MMDid>
4461

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.047437

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    0.9448    0.4621    0.0000 N   0  0
    1.5690    0.0276    0.0000 C   0  0
    0.1828    0.2172    0.0000 C   0  0  2  0  0  0
    1.2241    1.2862    0.0000 C   0  0
    2.2966    0.5621    0.0000 C   0  0
    1.6483   -0.8103    0.0000 N   0  0
   -0.4862    0.7172    0.0000 O   0  0
   -0.0724   -0.5207    0.0000 C   0  0  1  0  0  0
    2.0793    1.2828    0.0000 N   0  0
    3.0345    0.2379    0.0000 C   0  0
    2.4310   -1.1586    0.0000 C   0  0
   -1.1414    0.2517    0.0000 C   0  0  1  0  0  0
   -0.8862   -0.5207    0.0000 C   0  0
    0.4069   -1.1931    0.0000 O   0  0
    3.1310   -0.6379    0.0000 N   0  0
    3.6931    0.7207    0.0000 N   0  0
   -1.9207    0.5034    0.0000 C   0  0
   -1.3690   -1.1897    0.0000 N   0  0
   -2.5345   -0.0483    0.0000 O   0  0
   -3.3586   -0.0483    0.0000 P   0  0
   -3.3621   -0.8759    0.0000 O   0  0
   -4.1828   -0.0483    0.0000 O   0  0
   -3.3621    0.7759    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C07026

> <Synonyms>
3'-Amino-3'-deoxy-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Amino-3'-deoxy-AMP

> <Canonical_Smiles>
NC1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
4462

> <Molecular_Formula>
C10H15N6O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.079071

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    0.9276    1.4862    0.0000 N   0  0
    0.1690    1.2379    0.0000 C   0  0  1  0  0  0
    1.5621    1.0483    0.0000 C   0  0
    1.2138    2.3138    0.0000 C   0  0
   -0.0862    0.4931    0.0000 C   0  0  1  0  0  0
   -0.5069    1.7414    0.0000 O   0  0
    2.2931    1.5862    0.0000 C   0  0
    1.6414    0.2034    0.0000 N   0  0
    2.0724    2.3103    0.0000 N   0  0
   -0.9069    0.4931    0.0000 C   0  0
    0.3034   -0.1759    0.0000 O   0  0
   -1.1621    1.2724    0.0000 C   0  0  1  0  0  0
    3.0379    1.2552    0.0000 C   0  0
    2.4276   -0.1448    0.0000 C   0  0
   -1.3931   -0.1724    0.0000 N   0  0
   -1.9448    1.5276    0.0000 C   0  0
    3.1310    0.3759    0.0000 N   0  0
    3.6931    1.7448    0.0000 N   0  0
   -0.9828   -0.8862    0.0000 C   0  0
   -2.5586    0.9759    0.0000 O   0  0
   -1.4000   -1.6000    0.0000 C   0  0
   -0.1586   -0.8897    0.0000 O   0  0
   -3.3862    0.9759    0.0000 P   0  0
   -0.9931   -2.3103    0.0000 C   0  0
   -2.2241   -1.5931    0.0000 N   0  0
   -3.3897    0.1517    0.0000 O   0  0
   -4.2103    0.9759    0.0000 O   0  0
   -3.3897    1.8000    0.0000 O   0  0
   -0.1690   -2.3103    0.0000 C   0  0
    0.2414   -3.0241    0.0000 C   0  0
    0.2448   -1.6000    0.0000 C   0  0
    1.0621   -3.0276    0.0000 C   0  0
    1.0655   -1.6035    0.0000 C   0  0
    1.4759   -2.3172    0.0000 C   0  0
    2.3000   -2.3172    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  2  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 32 34  2  0
 34 35  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 33 34  1  0
M  END
> <Source_Id>
C07027

> <Synonyms>
N6,N6,O-Trimethylpuromycin-5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6,N6,O-Trimethylpuromycin-5'-phosphate

> <Canonical_Smiles>
NC(Cc1ccc(O)cc1)C(=O)NC2[C@@H](COP(=O)(O)O)O[C@H]([C@@H]2O)n3cnc4c(N)ncnc34

> <MMDid>
4463

> <Molecular_Formula>
C19H24N7O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.1424

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    1.1483    1.6862    0.0000 N   0  0
    0.3862    1.4379    0.0000 C   0  0  1  0  0  0
    1.7793    1.2483    0.0000 C   0  0
    1.4345    2.5138    0.0000 C   0  0
    0.1310    0.6966    0.0000 C   0  0  1  0  0  0
   -0.2862    1.9448    0.0000 O   0  0
    2.5138    1.7862    0.0000 C   0  0
    1.8621    0.4069    0.0000 N   0  0
    2.2931    2.5103    0.0000 N   0  0
   -0.6862    0.6966    0.0000 C   0  0
    0.5241    0.0241    0.0000 O   0  0
   -0.9414    1.4724    0.0000 C   0  0  1  0  0  0
    3.2552    1.4552    0.0000 C   0  0
    2.6448    0.0586    0.0000 C   0  0
   -1.1724    0.0276    0.0000 N   0  0
   -1.7276    1.7276    0.0000 C   0  0
    3.3517    0.5759    0.0000 N   0  0
    3.9138    1.9483    0.0000 N   0  0
   -0.7655   -0.6862    0.0000 C   0  0
   -2.3414    1.1759    0.0000 O   0  0
   -1.1828   -1.3966    0.0000 C   0  0
    0.0621   -0.6897    0.0000 O   0  0
   -3.1655    1.1759    0.0000 P   0  0
   -0.7724   -2.1103    0.0000 C   0  0
   -2.0069   -1.3931    0.0000 N   0  0
   -3.1690    0.3517    0.0000 O   0  0
   -3.9897    1.1759    0.0000 O   0  0
   -3.1690    2.0035    0.0000 O   0  0
    0.0517   -2.1103    0.0000 C   0  0
   -2.4241   -2.1069    0.0000 C   0  0
    0.4621   -2.8241    0.0000 C   0  0
    0.4655   -1.4000    0.0000 C   0  0
   -3.2483   -2.1000    0.0000 C   0  0
   -2.0138   -2.8241    0.0000 O   0  0
    1.2828   -2.8241    0.0000 C   0  0
    1.2862   -1.4034    0.0000 C   0  0
    1.6931   -2.1138    0.0000 C   0  0
    2.5207   -2.1172    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 36 37  1  0
M  END
> <Source_Id>
C07028

> <Synonyms>
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC2[C@@H](COP(=O)(O)O)O[C@H]([C@@H]2O)n3cnc4c(N)ncnc34

> <MMDid>
4464

> <Molecular_Formula>
C21H26N7O9P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.152965

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
    1.0276    1.6448    0.0000 N   0  0
    0.2690    1.3966    0.0000 C   0  0  1  0  0  0
    1.6621    1.2069    0.0000 C   0  0
    1.3138    2.4724    0.0000 C   0  0
    0.0103    0.6517    0.0000 C   0  0  1  0  0  0
   -0.4069    1.9000    0.0000 O   0  0
    2.3931    1.7448    0.0000 C   0  0
    1.7414    0.3655    0.0000 N   0  0
    2.1724    2.4690    0.0000 N   0  0
   -0.8069    0.6517    0.0000 C   0  0
    0.4034   -0.0172    0.0000 O   0  0
   -1.0621    1.4310    0.0000 C   0  0  1  0  0  0
    3.1379    1.4138    0.0000 C   0  0
    2.5276    0.0172    0.0000 C   0  0
   -1.2931   -0.0138    0.0000 N   0  0
   -1.8448    1.6862    0.0000 C   0  0
    3.2310    0.5345    0.0000 N   0  0
    3.7931    1.9069    0.0000 N   0  0
   -0.8828   -0.7276    0.0000 C   0  0
   -2.4586    1.1345    0.0000 O   0  0
    4.5517    1.5793    0.0000 C   0  0
   -1.3000   -1.4379    0.0000 C   0  0
   -0.0586   -0.7310    0.0000 O   0  0
   -3.2862    1.1345    0.0000 P   0  0
   -0.8931   -2.1517    0.0000 C   0  0
   -2.1276   -1.4345    0.0000 N   0  0
   -3.2897    0.3103    0.0000 O   0  0
   -4.1103    1.1345    0.0000 O   0  0
   -3.2897    1.9621    0.0000 O   0  0
   -0.0690   -2.1517    0.0000 C   0  0
   -2.5414   -2.1483    0.0000 C   0  0
    0.3414   -2.8655    0.0000 C   0  0
    0.3448   -1.4414    0.0000 C   0  0
   -3.3690   -2.1448    0.0000 C   0  0
   -2.1345   -2.8655    0.0000 O   0  0
    1.1621   -2.8655    0.0000 C   0  0
    1.1655   -1.4448    0.0000 C   0  0
    1.5759   -2.1552    0.0000 C   0  0
    2.4000   -2.1586    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 22 25  1  0
 22 26  1  0
 24 27  1  0
 24 28  1  0
 24 29  2  0
 25 30  1  0
 26 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  2  0
 36 38  2  0
 38 39  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 37 38  1  0
M  END
> <Source_Id>
C07029

> <Synonyms>
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate

> <Canonical_Smiles>
CNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)C(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C)[C@H]3O

> <MMDid>
4465

> <Molecular_Formula>
C22H28N7O9P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.168615

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
    0.9345    1.5759    0.0000 N   0  0
    1.5690    1.1379    0.0000 C   0  0
    0.1759    1.3276    0.0000 C   0  0  1  0  0  0
    1.2207    2.4035    0.0000 C   0  0
    2.3000    1.6759    0.0000 C   0  0
    1.6483    0.2966    0.0000 N   0  0
   -0.0793    0.5862    0.0000 C   0  0  1  0  0  0
   -0.5000    1.8345    0.0000 O   0  0
    2.0793    2.4000    0.0000 N   0  0
    3.0448    1.3483    0.0000 C   0  0
    2.4345   -0.0517    0.0000 C   0  0
   -0.9000    0.5862    0.0000 C   0  0
    0.3103   -0.0862    0.0000 O   0  0
   -1.1552    1.3621    0.0000 C   0  0  1  0  0  0
    3.1414    0.4655    0.0000 N   0  0
    3.7000    1.8379    0.0000 N   0  0
   -1.3828   -0.0828    0.0000 N   0  0
   -1.9379    1.6172    0.0000 C   0  0
    3.6034    2.6552    0.0000 C   0  0
    4.4586    1.5103    0.0000 C   0  0
   -0.9759   -0.7931    0.0000 C   0  0
   -2.5517    1.0690    0.0000 O   0  0
   -1.3931   -1.5069    0.0000 C   0  0
   -0.1517   -0.8000    0.0000 O   0  0
   -3.3759    1.0690    0.0000 P   0  0
   -0.9862   -2.2207    0.0000 C   0  0
   -2.2172   -1.5035    0.0000 N   0  0
   -3.3828    0.2414    0.0000 O   0  0
   -4.2034    1.0690    0.0000 O   0  0
   -3.3828    1.8931    0.0000 O   0  0
   -0.1586   -2.2207    0.0000 C   0  0
   -2.6345   -2.2138    0.0000 C   0  0
    0.2483   -2.9310    0.0000 C   0  0
    0.2517   -1.5103    0.0000 C   0  0
   -3.4586   -2.2103    0.0000 C   0  0
   -2.2276   -2.9310    0.0000 O   0  0
    1.0690   -2.9345    0.0000 C   0  0
    1.0724   -1.5138    0.0000 C   0  0
    1.4828   -2.2241    0.0000 C   0  0
    2.3069   -2.2276    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  1  0
 27 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  0
 34 38  2  0
 37 39  2  0
 39 40  1  0
  5  9  1  0
 11 15  1  0
 12 14  1  0
 38 39  1  0
M  END
> <Source_Id>
C07030

> <Synonyms>
N-Acetyl-O-demethylpuromycin-5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-O-demethylpuromycin-5'-phosphate

> <Canonical_Smiles>
CN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)C(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C)[C@H]3O

> <MMDid>
4466

> <Molecular_Formula>
C23H30N7O9P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.184265

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
    0.5379    1.6965    0.0000 N   0  0
    1.1690    1.2552    0.0000 C   0  0
   -0.2241    1.4483    0.0000 C   0  0  1  0  0  0
    0.8241    2.5241    0.0000 C   0  0
    1.9035    1.7966    0.0000 C   0  0
    1.2517    0.4138    0.0000 N   0  0
   -0.4793    0.7034    0.0000 C   0  0  1  0  0  0
   -0.8966    1.9517    0.0000 O   0  0
    1.6828    2.5207    0.0000 N   0  0
    2.6448    1.4655    0.0000 C   0  0
    2.0345    0.0655    0.0000 C   0  0
   -1.2966    0.7034    0.0000 C   0  0
   -0.0862    0.0310    0.0000 O   0  0
   -1.5517    1.4828    0.0000 C   0  0  1  0  0  0
    2.7414    0.5862    0.0000 N   0  0
    3.3034    1.9552    0.0000 N   0  0
   -1.7828    0.0345    0.0000 N   0  0
   -2.3379    1.7379    0.0000 C   0  0
    4.0586    1.6310    0.0000 C   0  0
    3.2034    2.7759    0.0000 C   0  0
   -1.3759   -0.6759    0.0000 C   0  0
   -2.9517    1.1862    0.0000 O   0  0
   -1.7931   -1.3897    0.0000 C   0  0
   -0.5517   -0.6793    0.0000 O   0  0
   -1.3828   -2.1000    0.0000 C   0  0
   -2.6172   -1.3828    0.0000 N   0  0
   -0.5586   -2.1000    0.0000 C   0  0
   -3.0345   -2.0966    0.0000 C   0  0
   -0.1517   -2.8138    0.0000 C   0  0
   -0.1448   -1.3897    0.0000 C   0  0
   -3.8586   -2.0931    0.0000 C   0  0
   -2.6241   -2.8138    0.0000 O   0  0
    0.6724   -2.8172    0.0000 C   0  0
    0.6759   -1.3931    0.0000 C   0  0
    1.0828   -2.1069    0.0000 C   0  0
    1.9103   -2.1103    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  1  0
 28 32  2  0
 29 33  1  0
 30 34  2  0
 33 35  2  0
 35 36  1  0
  5  9  1  0
 11 15  1  0
 12 14  1  0
 34 35  1  0
M  END
> <Source_Id>
C07031

> <Synonyms>
N-Acetyl-O-demethylpuromycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-O-demethylpuromycin

> <Canonical_Smiles>
CN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](CO)C(NC(=O)C(Cc4ccc(O)cc4)NC(=O)C)[C@H]3O

> <MMDid>
4467

> <Molecular_Formula>
C23H29N7O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.217933

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    0.4759    1.7345    0.0000 N   0  0
    1.1069    1.2931    0.0000 C   0  0
   -0.2862    1.4828    0.0000 C   0  0  1  0  0  0
    0.7621    2.5621    0.0000 C   0  0
    1.8379    1.8345    0.0000 C   0  0
    1.1862    0.4517    0.0000 N   0  0
   -0.5414    0.7414    0.0000 C   0  0  1  0  0  0
   -0.9586    1.9897    0.0000 O   0  0
    1.6207    2.5552    0.0000 N   0  0
    2.5828    1.5035    0.0000 C   0  0
    1.9724    0.1034    0.0000 C   0  0
   -1.3621    0.7414    0.0000 C   0  0
   -0.1517    0.0690    0.0000 O   0  0
   -1.6138    1.5172    0.0000 C   0  0  1  0  0  0
    2.6793    0.6241    0.0000 N   0  0
    3.2379    1.9931    0.0000 N   0  0
   -1.8448    0.0724    0.0000 N   0  0
   -2.4000    1.7759    0.0000 C   0  0
    3.9966    1.6690    0.0000 C   0  0
    3.1414    2.8138    0.0000 C   0  0
   -1.4379   -0.6379    0.0000 C   0  0
   -3.0138    1.2241    0.0000 O   0  0
   -1.8552   -1.3517    0.0000 C   0  0
   -0.6138   -0.6414    0.0000 O   0  0
   -1.4448   -2.0621    0.0000 C   0  0
   -2.6793   -1.3483    0.0000 N   0  0
   -0.6207   -2.0621    0.0000 C   0  0
   -3.0966   -2.0586    0.0000 C   0  0
   -0.2138   -2.7759    0.0000 C   0  0
   -0.2069   -1.3552    0.0000 C   0  0
   -3.9207   -2.0552    0.0000 C   0  0
   -2.6862   -2.7759    0.0000 O   0  0
    0.6069   -2.7793    0.0000 C   0  0
    0.6138   -1.3552    0.0000 C   0  0
    1.0207   -2.0690    0.0000 C   0  0
    1.8448   -2.0724    0.0000 O   0  0
    2.2552   -1.3517    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  1  0
 28 32  2  0
 29 33  1  0
 30 34  2  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
  5  9  1  0
 11 15  1  0
 12 14  1  0
 34 35  1  0
M  END
> <Source_Id>
C07032

> <Synonyms>
N-Acetylpuromycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylpuromycin

> <Canonical_Smiles>
COc1ccc(CC(NC(=O)C)C(=O)NC2[C@@H](CO)O[C@H]([C@@H]2O)n3cnc4c(ncnc34)N(C)C)cc1

> <MMDid>
4468

> <Molecular_Formula>
C24H31N7O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.233583

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   25.4194  -16.1355    0.0000 C   0  0
   25.4135  -17.5268    0.0000 C   0  0
   26.6245  -15.4253    0.0000 C   0  0
   24.2027  -15.4310    0.0000 C   0  0
   26.6245  -18.2254    0.0000 C   0  0
   24.1968  -18.2197    0.0000 Cl  0  0
   27.8353  -16.1296    0.0000 C   0  0
   26.6186  -14.0222    0.0000 Cl  0  0
   22.9976  -16.1355    0.0000 N   0  0
   27.8353  -17.5268    0.0000 C   0  0
   21.7867  -15.4310    0.0000 N   0  0
   20.5701  -16.1355    0.0000 C   0  0
   19.3591  -15.4310    0.0000 N   0  0
   20.5701  -17.5385    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 10  2  0
M  END
> <Source_Id>
C07034
D04375

> <Synonyms>
Guanabenz
Guanabenz (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Guanabenz

> <Canonical_Smiles>
NC(=N)N\N=C\c1c(Cl)cccc1Cl

> <MMDid>
4469

> <Molecular_Formula>
C8H8Cl2N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.01260142

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   29.8797  -15.4327    0.0000 C   0  0
   28.6454  -16.1184    0.0000 C   0  0
   27.4797  -15.2956    0.0000 N   0  0
   26.1083  -16.0499    0.0000 C   0  0
   24.8741  -15.2270    0.0000 N   0  0
   26.1083  -17.5584    0.0000 N   0  0
   29.8797  -14.0613    0.0000 C   0  0
   31.1826  -15.8441    0.0000 O   0  0
   32.0054  -14.7470    0.0000 C   0  0
   31.1826  -13.6499    0.0000 O   0  0
   32.6911  -15.9127    0.0000 C   0  0
   34.0625  -15.9127    0.0000 C   0  0
   34.7482  -14.7470    0.0000 C   0  0
   34.0625  -13.5127    0.0000 C   0  0
   32.6911  -13.5127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 15  1  0
M  END
> <Source_Id>
C07035

> <Synonyms>
Guanadrel

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanadrel

> <Canonical_Smiles>
NC(=N)NCC1COC2(CCCCC2)O1

> <MMDid>
4470

> <Molecular_Formula>
C10H19N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.147727

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   32.5637  -14.9408    0.0000 N   0  0
   31.3813  -14.2592    0.0000 C   0  0
   32.5170  -16.4201    0.0000 C   0  0
   33.5772  -13.9330    0.0000 C   0  0
   30.1989  -14.9408    0.0000 C   0  0
   33.5772  -17.3929    0.0000 C   0  0
   34.9868  -13.9330    0.0000 C   0  0
   29.0166  -14.2592    0.0000 N   0  0
   34.9809  -17.3929    0.0000 C   0  0
   35.9944  -14.9408    0.0000 C   0  0
   27.8342  -14.9408    0.0000 C   0  0
   35.9886  -16.3968    0.0000 C   0  0
   26.6459  -14.2592    0.0000 N   0  0
   27.8342  -16.3037    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 10 12  1  0
M  END
> <Source_Id>
C07036

> <Synonyms>
Guanethidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanethidine

> <Canonical_Smiles>
NC(=N)NCCN1CCCCCCC1

> <MMDid>
4471

> <Molecular_Formula>
C10H22N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.184446

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   25.4371  -16.1296    0.0000 C   0  0
   24.2200  -15.4251    0.0000 C   0  0
   25.4254  -17.5215    0.0000 C   0  0
   26.6425  -15.4194    0.0000 C   0  0
   23.0146  -16.1296    0.0000 C   0  0
   26.6425  -18.2203    0.0000 C   0  0
   24.2143  -18.2144    0.0000 Cl  0  0
   27.8537  -16.1180    0.0000 C   0  0
   26.6366  -14.0158    0.0000 Cl  0  0
   21.8034  -15.4251    0.0000 N   0  0
   23.0146  -17.5273    0.0000 O   0  0
   27.8537  -17.5215    0.0000 C   0  0
   20.5863  -16.1296    0.0000 C   0  0
   19.3750  -15.4251    0.0000 N   0  0
   20.5863  -17.5273    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  8 12  1  0
M  END
> <Source_Id>
C07037

> <Synonyms>
Guanfacine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guanfacine

> <Canonical_Smiles>
NC(=N)NC(=O)Cc1c(Cl)cccc1Cl

> <MMDid>
4472

> <Molecular_Formula>
C9H9Cl2N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.01226742

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   23.5670  -16.4793    0.0000 C   0  0
   23.5611  -17.8780    0.0000 C   0  0
   24.7850  -15.7917    0.0000 C   0  0
   22.3547  -15.7800    0.0000 C   0  0
   24.7674  -18.5831    0.0000 C   0  0
   22.3547  -18.5831    0.0000 C   0  0
   25.9913  -16.4910    0.0000 N   0  0
   24.7907  -14.3873    0.0000 N   0  0
   21.1369  -16.4793    0.0000 C   0  0
   25.9854  -17.8896    0.0000 N   0  0
   21.1427  -17.8837    0.0000 C   0  0
   26.0087  -13.6937    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C07040

> <Synonyms>
Hydralazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydralazine

> <Canonical_Smiles>
N\N=C\1/NN=Cc2ccccc12

> <MMDid>
4473

> <Molecular_Formula>
C8H8N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.074896

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   27.8463  -15.0876    0.0000 C   0  0  2  0  0  0
   27.8463  -13.7658    0.0000 C   0  0
   29.0290  -15.7832    0.0000 C   0  0  2  0  0  0
   26.7332  -15.7137    0.0000 C   0  0  1  0  0  0
   29.0290  -14.4615    0.0000 C   0  0
   26.7332  -13.1397    0.0000 C   0  0
   29.0290  -13.1397    0.0000 C   0  0
   30.1420  -15.0876    0.0000 C   0  0  1  0  0  0
   29.0290  -17.0354    0.0000 C   0  0
   25.4115  -14.3918    0.0000 O   0  0
   26.7332  -17.0354    0.0000 C   0  0
   31.2550  -14.4615    0.0000 C   0  0
   26.7332  -11.8179    0.0000 C   0  0
   30.1420  -13.8353    0.0000 C   0  0
   29.0290  -11.8179    0.0000 C   0  0
   31.2550  -15.7832    0.0000 N   0  0
   27.8463  -17.7311    0.0000 C   0  0
   25.6202  -17.7311    0.0000 O   0  0
   27.9159  -11.1919    0.0000 C   0  0
   25.6202  -11.1919    0.0000 O   0  0
   32.6516  -15.7832    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 16 21  1  0
M  END
> <Source_Id>
C07042
DB00327

> <Synonyms>
Hydromorphone
Hydromorphone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hydromorphone

> <Canonical_Smiles>
CN1CC[C@@]23[C@H]4CCC(=O)[C@@H]2Oc5c(O)ccc(C[C@@H]14)c35

> <MMDid>
4474

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   11.5500  -13.2300    0.0000 C   0  0
   11.5500  -14.6300    0.0000 C   0  0
   12.7624  -15.3300    0.0000 C   0  0
   13.9749  -14.6300    0.0000 C   0  0
   13.9749  -13.2300    0.0000 C   0  0
   12.7624  -12.5300    0.0000 C   0  0
   15.1873  -15.3300    0.0000 N   0  0
   16.3997  -14.6300    0.0000 C   0  0
   16.3997  -13.2300    0.0000 C   0  0
   15.1873  -12.5300    0.0000 C   0  0
   10.3376  -15.3300    0.0000 Cl  0  0
   15.1873  -11.1300    0.0000 N   0  0
   16.4018  -10.4288    0.0000 C   0  0
   17.5983  -11.1198    0.0000 C   0  0
   16.4018   -9.0302    0.0000 C   0  0
   18.7851  -10.4346    0.0000 C   0  0
   19.9766  -11.1228    0.0000 C   0  0
   21.1660  -10.4361    0.0000 N   0  0
   22.3562  -11.1235    0.0000 C   0  0
   23.5462  -10.4365    0.0000 C   0  0
   24.7360  -11.1237    0.0000 O   0  0
   21.1662   -9.0302    0.0000 C   0  0
   22.3590   -8.3416    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C07043
DB01611

> <Synonyms>
Hydroxychloroquine
Hydroxychloroquine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hydroxychloroquine

> <Canonical_Smiles>
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <MMDid>
4475

> <Molecular_Formula>
C18H26ClN3O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.17643971

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   25.2773  -18.3400    0.0000 C   0  0
   26.4812  -19.0436    0.0000 N   0  0
   24.0675  -19.0436    0.0000 N   0  0
   25.2773  -16.9385    0.0000 O   0  0
   27.6967  -18.3400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
M  END
> <Source_Id>
C07044
DB01005

> <Synonyms>
Hydroxyurea
 Hydroxycarbamide
Hydroxyurea

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hydroxyurea

> <Canonical_Smiles>
NC(=O)NO

> <MMDid>
4476

> <Molecular_Formula>
CH4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.027278

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   22.8690  -18.7200    0.0000 C   0  0
   24.0806  -19.4250    0.0000 N   0  0
   21.6573  -19.4250    0.0000 C   0  0
   22.8690  -17.3222    0.0000 C   0  0
   24.0806  -20.8171    0.0000 C   0  0
   25.2923  -18.7085    0.0000 C   0  0
   20.4457  -18.7200    0.0000 C   0  0
   21.6632  -20.8230    0.0000 C   0  0
   21.6515  -16.6231    0.0000 C   0  0
   24.0748  -16.6231    0.0000 C   0  0
   25.2923  -21.5104    0.0000 C   0  0
   26.5038  -19.4133    0.0000 C   0  0
   19.2342  -19.4250    0.0000 C   0  0
   20.4457  -21.5220    0.0000 C   0  0
   21.6515  -15.2192    0.0000 C   0  0
   24.0748  -15.2192    0.0000 C   0  0
   26.5097  -20.8114    0.0000 N   0  0
   19.2342  -20.8230    0.0000 C   0  0
   22.8690  -14.5202    0.0000 C   0  0
   27.7155  -21.5104    0.0000 C   0  0
   18.0225  -21.5220    0.0000 Cl  0  0
   28.9271  -20.8114    0.0000 C   0  0
   30.1446  -21.5045    0.0000 O   0  0
   31.3561  -20.8054    0.0000 C   0  0
   32.5678  -21.5045    0.0000 C   0  0
   33.7853  -20.8054    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  2  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 17  1  0
 14 18  1  0
 16 19  2  0
M  END
> <Source_Id>
C07045
DB00557

> <Synonyms>
Hydroxyzine
Hydroxyzine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hydroxyzine

> <Canonical_Smiles>
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
4477

> <Molecular_Formula>
C21H27ClN2O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.17610571

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   28.2800  -17.6400    0.0000 C   0  0
   27.4400  -16.5200    0.0000 C   0  0
   27.7900  -15.1900    0.0000 C   0  0
   29.0500  -14.6300    0.0000 N   0  0
   29.6800  -17.6400    0.0000 C   0  0
   30.3100  -15.2600    0.0000 C   0  0
   30.5900  -16.5900    0.0000 C   0  0
   26.7400  -14.2100    0.0000 C   0  0
   25.4100  -14.6300    0.0000 C   0  0
   25.0600  -15.9600    0.0000 C   0  0
   26.1100  -16.9400    0.0000 C   0  0
   31.9200  -17.0100    0.0000 C   0  0
   32.9700  -16.1000    0.0000 C   0  0
   32.6900  -14.7000    0.0000 C   0  0
   31.3600  -14.2800    0.0000 C   0  0
   29.0500  -13.2300    0.0000 C   0  0
   30.2400  -12.5300    0.0000 C   0  0
   31.4300  -13.2300    0.0000 C   0  0
   32.6900  -12.6000    0.0000 N   0  0
   33.8800  -13.3000    0.0000 C   0  0
   32.6900  -11.2000    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C07049
HMDB01848
DB00458

> <Synonyms>
Imipramine
Imipramine
Imipramine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Imipramine

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2CCc3ccccc13

> <MMDid>
4478

> <Molecular_Formula>
C19H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.193948

$$$$

  SciTegic01210910582D

 45 49  0  0  1  0            999 V2000
   31.2276  -17.0216    0.0000 C   0  0
   30.1791  -16.0837    0.0000 C   0  0  1  0  0  0
   32.4451  -16.3109    0.0000 C   0  0
   31.2334  -18.4254    0.0000 C   0  0
   30.7499  -14.8022    0.0000 C   0  0  1  0  0  0
   29.0083  -16.8234    0.0000 N   0  0
   32.1479  -14.9419    0.0000 C   0  0
   33.6566  -17.0216    0.0000 C   0  0
   32.4451  -19.1187    0.0000 C   0  0
   30.0392  -13.5905    0.0000 O   0  0
   27.6742  -16.0371    0.0000 C   0  0
   33.6626  -18.4196    0.0000 C   0  0
   26.4627  -16.7420    0.0000 C   0  0  2  0  0  0
   27.6742  -14.6390    0.0000 O   0  0
   26.4627  -18.1458    0.0000 C   0  0
   25.2452  -16.0371    0.0000 C   0  0
   27.6742  -18.8389    0.0000 C   0  0
   24.0337  -16.7420    0.0000 C   0  0  1  0  0  0
   27.6685  -20.2370    0.0000 C   0  0
   28.8743  -18.1399    0.0000 C   0  0
   22.8162  -16.0430    0.0000 C   0  0
   24.0337  -18.1458    0.0000 O   0  0
   28.8800  -20.9419    0.0000 C   0  0
   30.0918  -18.8389    0.0000 C   0  0
   21.6045  -16.7478    0.0000 N   0  0
   30.0918  -20.2370    0.0000 C   0  0
   20.3929  -16.0430    0.0000 C   0  0  1  0  0  0
   21.6045  -18.1458    0.0000 C   0  0
   19.1871  -16.7478    0.0000 C   0  0
   20.3870  -14.4349    0.0000 C   0  0
   20.3929  -18.8448    0.0000 C   0  0
   19.1929  -18.1458    0.0000 N   0  0
   19.1812  -13.7359    0.0000 N   0  0
   21.6045  -13.7359    0.0000 O   0  0
   17.9813  -18.8448    0.0000 C   0  0
   17.9697  -14.4349    0.0000 C   0  0
   16.7639  -18.1458    0.0000 C   0  0
   16.6823  -15.1980    0.0000 C   0  0
   18.5988  -15.4776    0.0000 C   0  0
   17.3173  -13.2758    0.0000 C   0  0
   16.7639  -16.7478    0.0000 C   0  0
   15.5581  -18.8448    0.0000 C   0  0
   15.5581  -16.0430    0.0000 C   0  0
   14.3406  -18.1458    0.0000 N   0  0
   14.3406  -16.7478    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  6 11  1  0
  8 12  2  0
 11 13  1  0
 11 14  2  0
 13 15  1  6
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  2  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  2  0
 32 35  1  0
 33 36  1  0
 35 37  1  0
 36 38  1  0
 36 39  1  0
 36 40  1  0
 37 41  1  0
 37 42  2  0
 41 43  2  0
 42 44  1  0
 43 45  1  0
  5  7  1  0
  9 12  1  0
 24 26  1  0
 31 32  1  0
 44 45  2  0
M  END
> <Source_Id>
C07051
DB00224

> <Synonyms>
Indinavir
Indinavir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Indinavir

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45

> <MMDid>
4479

> <Molecular_Formula>
C36H47N5O4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.362805

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   21.8400  -15.0500    0.0000 C   0  0
   22.1900  -13.8600    0.0000 C   0  0
   23.0300  -14.7700    0.0000 C   0  0  2  0  0  0
   23.3800  -13.5800    0.0000 C   0  0  1  0  0  0
   22.1200  -12.2500    0.0000 N   0  3
   24.9200  -14.7700    0.0000 C   0  0
   24.6400  -13.5800    0.0000 C   0  0
   25.9700  -15.3300    0.0000 C   0  0  2  0  0  0
   27.0200  -16.1700    0.0000 O   0  0
   28.2100  -16.1700    0.0000 C   0  0
   28.8400  -15.1200    0.0000 C   0  0
   28.8400  -17.3600    0.0000 O   0  0
   30.1000  -15.1200    0.0000 C   0  0
   28.2100  -14.0700    0.0000 C   0  0
   28.8400  -13.0200    0.0000 O   0  0
   30.8000  -16.3800    0.0000 C   0  0
   32.2000  -16.3800    0.0000 C   0  0
   32.9000  -15.1200    0.0000 C   0  0
   32.2000  -13.9300    0.0000 C   0  0
   30.8000  -13.9300    0.0000 C   0  0
   21.3500  -11.0600    0.0000 C   0  0
   20.8600  -12.8800    0.0000 C   0  0
   19.6700  -12.1100    0.0000 C   0  0
   20.8600  -14.2800    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C07052

> <Synonyms>
Ipratropium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ipratropium

> <Canonical_Smiles>
CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
4480

> <Molecular_Formula>
C20H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
332.223118

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   21.8898  -17.4201    0.0000 C   0  0
   23.1008  -18.1221    0.0000 C   0  0
   21.8898  -16.0220    0.0000 C   0  0
   20.6847  -18.1221    0.0000 C   0  0
   24.3177  -17.4201    0.0000 C   0  0
   23.1067  -19.5145    0.0000 O   0  0
   20.6847  -15.3199    0.0000 C   0  0
   19.4678  -17.4201    0.0000 C   0  0
   25.5287  -18.1164    0.0000 N   0  0
   24.3177  -16.0160    0.0000 C   0  0
   19.4678  -16.0220    0.0000 C   0  0
   20.6205  -13.9158    0.0000 O   0  0
   26.7455  -17.4143    0.0000 C   0  0
   18.2627  -15.3199    0.0000 O   0  0
   27.9565  -18.1164    0.0000 C   0  0
   26.7396  -16.0160    0.0000 C   0  0
   25.5033  -15.3315    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  0
  8 11  2  0
 10 17  1  0
M  END
> <Source_Id>
C07053
D04625
DB00221

> <Synonyms>
Isoetharine
Isoetharine (USP)
 Isoetarine (INN)
Isoetharine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Isoetharine

> <Canonical_Smiles>
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1

> <MMDid>
4481

> <Molecular_Formula>
C13H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.152144

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   22.4877  -16.7300    0.0000 C   0  0
   23.6995  -17.4291    0.0000 C   0  0
   21.2816  -17.4291    0.0000 C   0  0
   22.4877  -15.3316    0.0000 C   0  0
   24.9115  -16.7300    0.0000 N   0  0
   23.6995  -18.8275    0.0000 O   0  0
   20.0638  -16.7300    0.0000 C   0  0
   21.2816  -14.6266    0.0000 C   0  0
   26.1293  -17.4291    0.0000 N   0  0
   20.0638  -15.3316    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
M  END
> <Source_Id>
C07054
CPD-7701
ISONIAZIDE
D00346
DB00951

> <Synonyms>
Isoniazid
isonicotinate hydrazide
isoniazide
Isoniazid (JP15/USP/INN)
 Laniazid (TN)
Isoniazid

> <Source>
KEGG_Compound
BioCyc
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Isoniazid

> <Canonical_Smiles>
NNC(=O)c1ccncc1

> <MMDid>
4482

> <Molecular_Formula>
C6H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.058912

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   20.0649  -20.7200    0.0000 C   0  0
   21.2773  -20.0200    0.0000 C   0  0
   22.4897  -20.7200    0.0000 N   0  3
   23.7022  -20.0200    0.0000 C   0  0
   24.9146  -20.7200    0.0000 C   0  0
   26.1270  -20.0200    0.0000 C   0  0
   27.3395  -20.7200    0.0000 C   0  0
   27.3395  -22.1197    0.0000 C   0  0
   28.5519  -22.8197    0.0000 C   0  0
   29.7644  -22.1197    0.0000 C   0  0
   29.7644  -20.7200    0.0000 C   0  0
   28.5519  -20.0200    0.0000 C   0  0
   26.1270  -18.6201    0.0000 C   0  0
   27.3267  -17.9274    0.0000 C   0  0
   27.3266  -16.5274    0.0000 C   0  0
   26.1141  -15.8275    0.0000 C   0  0
   24.9145  -16.5202    0.0000 C   0  0
   24.9146  -17.9202    0.0000 C   0  0
   21.2773  -18.6200    0.0000 C   0  0
   22.4897  -22.1200    0.0000 C   0  0
   21.2626  -22.8286    0.0000 C   0  0
   23.6873  -22.8115    0.0000 C   0  0
   22.4897  -19.3200    0.0000 C   0  0
   29.0895  -18.3400    0.0000 C   0  0
   30.3189  -19.0629    0.0000 O   0  0
   29.1004  -16.9401    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  2 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
  3 23  1  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C07055
DB01625

> <Synonyms>
Isopropamide
Isopropamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Isopropamide

> <Canonical_Smiles>
CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C

> <MMDid>
4483

> <Molecular_Formula>
C23H33N2O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
353.259837

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   24.3351  -17.4058    0.0000 C   0  0
   24.3934  -16.0027    0.0000 C   0  0
   23.1184  -18.1101    0.0000 C   0  0
   25.5401  -18.1101    0.0000 C   0  0
   25.5401  -15.3100    0.0000 C   0  0
   21.9074  -17.4058    0.0000 C   0  0
   23.1184  -19.5073    0.0000 O   0  0
   26.7509  -17.4058    0.0000 C   0  0
   26.7509  -16.0027    0.0000 C   0  0
   25.5401  -13.9070    0.0000 O   0  0
   20.6907  -18.1101    0.0000 N   0  0
   27.9559  -15.3100    0.0000 O   0  0
   19.4799  -17.4058    0.0000 C   0  0
   18.2749  -18.1101    0.0000 C   0  0
   19.4799  -16.0027    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  8  9  2  0
M  END
> <Source_Id>
C07056
DB01064

> <Synonyms>
Isoproterenol
 isoprenaline
Isoproterenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Isoproterenol

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(O)c(O)c1

> <MMDid>
4484

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   22.8900  -20.7900    0.0000 N   0  0
   24.0100  -21.6300    0.0000 C   0  0
   21.7700  -21.7000    0.0000 C   0  0
   23.3100  -19.4600    0.0000 C   0  0
   25.1300  -20.7900    0.0000 C   0  0
   23.5900  -22.9600    0.0000 C   0  0
   20.5100  -20.9300    0.0000 C   0  0
   22.1900  -22.9600    0.0000 C   0  0
   24.6400  -19.4600    0.0000 C   0  0
   26.3200  -21.4900    0.0000 C   0  0
   19.3200  -21.7000    0.0000 C   0  0
   20.5100  -19.5300    0.0000 O   0  0
   27.5800  -20.7900    0.0000 O   0  0
   26.3200  -22.8900    0.0000 O   0  0
   19.3200  -23.1000    0.0000 C   0  0
   18.1300  -21.0000    0.0000 C   0  0
   18.1300  -23.8000    0.0000 C   0  0
   16.9400  -21.7000    0.0000 C   0  0
   16.9400  -23.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  5  9  1  0
  6  8  1  0
 18 19  1  0
M  END
> <Source_Id>
C07062
DB00465

> <Synonyms>
Ketorolac
Ketorolac

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ketorolac

> <Canonical_Smiles>
OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3

> <MMDid>
4485

> <Molecular_Formula>
C15H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.089544

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   24.6466  -15.7558    0.0000 C   0  0
   24.6466  -17.1568    0.0000 C   0  0
   25.8600  -17.8573    0.0000 C   0  0
   27.0733  -17.1568    0.0000 C   0  0
   27.0733  -15.7558    0.0000 C   0  0
   25.8600  -15.0552    0.0000 C   0  0
   28.3118  -15.0552    0.0000 C   0  0
   29.5252  -15.7558    0.0000 C   0  0
   30.7385  -15.0552    0.0000 N   0  0
   31.9518  -15.7558    0.0000 C   0  0
   33.1652  -15.0552    0.0000 C   0  0
   34.3785  -15.7558    0.0000 C   0  0
   35.5918  -15.0552    0.0000 C   0  0
   23.4333  -15.0552    0.0000 C   0  0
   22.2369  -15.7462    0.0000 N   0  0
   23.4332  -13.6544    0.0000 O   0  0
   23.4333  -17.8573    0.0000 O   0  0
   28.2480  -13.6545    0.0000 O   0  0
   31.9518  -17.1567    0.0000 C   0  0
   36.7923  -15.7485    0.0000 C   0  0
   38.0057  -15.0480    0.0000 C   0  0
   38.0058  -13.6470    0.0000 C   0  0
   36.8054  -12.9537    0.0000 C   0  0
   35.5919  -13.6542    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 14 16  2  0
  2 17  1  0
  7 18  1  0
 10 19  1  0
 13 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 24  1  0
M  END
> <Source_Id>
C07063
DB00598

> <Synonyms>
Labetalol
Labetalol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Labetalol

> <Canonical_Smiles>
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N

> <MMDid>
4486

> <Molecular_Formula>
C19H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.178693

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   23.1356  -15.2363    0.0000 C   0  0  2  0  0  0
   22.7097  -13.9231    0.0000 C   0  0  2  0  0  0
   24.5187  -15.2363    0.0000 C   0  0  1  0  0  0
   22.0969  -16.5027    0.0000 O   0  0
   23.8300  -13.1062    0.0000 O   0  0
   21.5775  -13.2228    0.0000 C   0  0
   24.9446  -13.9231    0.0000 C   0  0  2  0  0  0
   25.3298  -16.3568    0.0000 O   0  0
   20.8946  -17.1913    0.0000 C   0  0  2  0  0  0
   20.3869  -13.8473    0.0000 O   0  0
   26.1877  -13.2228    0.0000 C   0  0
   26.2637  -14.8160    0.0000 O   0  0
   19.7042  -16.5027    0.0000 O   0  0
   20.8946  -18.5743    0.0000 C   0  0  1  0  0  0
   27.3783  -13.9174    0.0000 O   0  0
   18.5019  -17.1913    0.0000 C   0  0  1  0  0  0
   19.7042  -19.2629    0.0000 C   0  0  2  0  0  0
   22.0969  -19.2629    0.0000 O   0  0
   18.5019  -18.5743    0.0000 C   0  0  1  0  0  0
   17.2998  -16.5027    0.0000 C   0  0
   19.7042  -20.6459    0.0000 O   0  0
   17.2998  -19.2629    0.0000 O   0  0
   16.1035  -17.1913    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  1
  6 10  1  0
  7 11  1  6
  7 12  1  1
  9 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  1
 20 23  1  0
  5  7  1  0
 17 19  1  0
M  END
> <Source_Id>
C07064
DB00581

> <Synonyms>
Lactulose
Lactulose

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lactulose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
4487

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   24.1989  -17.8986    0.0000 C   0  0  2  0  0  0
   25.5198  -17.4685    0.0000 N   0  0
   23.0749  -17.0833    0.0000 O   0  0
   23.7621  -19.2207    0.0000 C   0  0
   26.5445  -18.4008    0.0000 C   0  0
   25.8186  -16.1076    0.0000 C   0  0
   21.9510  -17.8986    0.0000 C   0  0  2  0  0  0
   22.3761  -19.2207    0.0000 S   0  0
   27.9376  -17.9970    0.0000 N   0  0
   26.2512  -19.7559    0.0000 O   0  0
   27.1431  -15.6962    0.0000 C   0  0
   20.7512  -17.2522    0.0000 C   0  0
   28.1625  -16.6283    0.0000 C   0  0
   19.4175  -18.0268    0.0000 O   0  0
   29.4871  -16.2051    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  6
  9 13  2  0
 12 14  1  0
 13 15  1  0
  7  8  1  0
 11 13  1  0
M  END
> <Source_Id>
C07065

> <Synonyms>
Lamivudine
 3TC
 2',3'-Dideoxy-3'-thiacytidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lamivudine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](CO)O2

> <MMDid>
4488

> <Molecular_Formula>
C8H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.052113

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.3138  -19.7076    0.0000 C   0  0  2  0  0  0
   24.4663  -20.3862    0.0000 C   0  0  2  0  0  0
   23.3138  -18.3796    0.0000 C   0  0
   24.4663  -18.8828    0.0000 C   0  0
   22.1615  -20.3687    0.0000 C   0  0
   25.6187  -19.7194    0.0000 C   0  0  2  0  0  0
   24.5246  -21.7199    0.0000 C   0  0
   24.4780  -17.7127    0.0000 C   0  0
   22.1555  -17.7127    0.0000 C   0  0
   26.7889  -18.8828    0.0000 C   0  0
   22.2198  -21.7025    0.0000 C   0  0
   26.7771  -20.3922    0.0000 N   0  0
   25.6247  -18.3855    0.0000 C   0  0
   23.3664  -22.3694    0.0000 C   0  0
   24.4780  -16.3789    0.0000 C   0  0
   22.1555  -16.3789    0.0000 C   0  0
   28.2629  -19.6256    0.0000 C   0  0
   23.3138  -15.7063    0.0000 C   0  0
   20.9973  -15.7063    0.0000 O   0  0
   29.3452  -20.2986    0.0000 C   0  0
   30.4217  -19.6959    0.0000 C   0  0
  4 10  1  0
  5 11  1  0
  6 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 12 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 20 21  2  0
  8 13  1  0
 10 12  1  0
 11 14  1  0
 16 18  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
M  END
> <Source_Id>
C07069
DB00504

> <Synonyms>
Levallorphan
Levallorphan

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Levallorphan

> <Canonical_Smiles>
Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1

> <MMDid>
4489

> <Molecular_Formula>
C19H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.193614

$$$$

  SciTegic01210910582D

 14 16  0  0  1  0            999 V2000
   33.0400  -17.8500    0.0000 N   0  0
   33.0400  -16.4500    0.0000 C   0  0
   31.7100  -16.0300    0.0000 N   0  0
   30.8700  -17.1500    0.0000 C   0  0  2  0  0  0
   31.7100  -18.2700    0.0000 C   0  0
   34.3700  -18.2700    0.0000 C   0  0
   35.1400  -17.1500    0.0000 C   0  0
   34.3700  -16.0300    0.0000 S   0  0
   29.4700  -17.1500    0.0000 C   0  0
   28.7700  -15.9600    0.0000 C   0  0
   27.3700  -15.9600    0.0000 C   0  0
   26.6700  -17.1500    0.0000 C   0  0
   27.3700  -18.3400    0.0000 C   0  0
   28.7700  -18.3400    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  0
  4  9  1  6
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
M  END
> <Source_Id>
C07070
D03708
DB00848

> <Synonyms>
Levamisole
Dexamisole (USAN/INN)
Levamisole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Levamisole

> <Canonical_Smiles>
C1CN2C[C@@H](N=C2S1)c3ccccc3

> <MMDid>
4490

> <Molecular_Formula>
C11H12N2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.072119

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   28.1559  -17.4542    0.0000 N   0  0
   28.5926  -18.7817    0.0000 C   0  0
   29.2912  -16.6217    0.0000 C   0  0
   26.9333  -16.7672    0.0000 C   0  0
   29.9898  -18.7817    0.0000 N   0  0
   27.7659  -19.9170    0.0000 C   0  0
   30.4265  -17.4542    0.0000 C   0  0
   29.2912  -15.2244    0.0000 C   0  0
   25.7339  -17.4892    0.0000 C   0  0
   28.3423  -21.1978    0.0000 C   0  0
   31.7599  -17.0234    0.0000 Cl  0  0
   30.5023  -14.5256    0.0000 O   0  0
   25.7572  -18.8923    0.0000 C   0  0
   24.5054  -16.8079    0.0000 C   0  0
   27.5155  -22.3215    0.0000 C   0  0
   24.5520  -19.6085    0.0000 C   0  0
   23.2828  -17.5765    0.0000 C   0  0
   28.0919  -23.6024    0.0000 C   0  0
   23.3411  -18.9272    0.0000 C   0  0
   22.1358  -19.6433    0.0000 C   0  0
   20.9073  -18.9679    0.0000 C   0  0
   22.0892  -21.0406    0.0000 C   0  0
   20.9307  -17.5648    0.0000 C   0  0
   19.6439  -19.6841    0.0000 C   0  0
   20.9597  -21.7626    0.0000 C   0  0
   19.8012  -16.7613    0.0000 N   0  0
   22.0603  -16.7206    0.0000 N   0  0
   19.6963  -21.1339    0.0000 C   0  0
   20.2088  -15.4222    0.0000 N   0  0
   21.6061  -15.3989    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 27 30  1  0
  5  7  1  0
 17 19  1  0
 25 28  2  0
 29 30  2  0
M  END
> <Source_Id>
C07072

> <Synonyms>
Losartan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Losartan

> <Canonical_Smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nnn[nH]4

> <MMDid>
4491

> <Molecular_Formula>
C22H23ClN6O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.16218671

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   26.2681  -21.4649    0.0000 C   0  0  1  0  0  0
   25.0617  -20.7655    0.0000 C   0  0  1  0  0  0
   26.2624  -22.8577    0.0000 C   0  0
   27.4746  -20.7713    0.0000 C   0  0  1  0  0  0
   25.0617  -19.3726    0.0000 O   0  0
   23.8497  -21.4649    0.0000 C   0  0
   27.4629  -23.5627    0.0000 C   0  0
   25.0617  -23.5570    0.0000 C   0  0
   27.4804  -19.3785    0.0000 C   0  0
   28.6809  -21.4766    0.0000 C   0  0  2  0  0  0
   23.8555  -18.6733    0.0000 C   0  0
   23.8497  -22.8577    0.0000 C   0  0  2  0  0  0
   28.6751  -22.8694    0.0000 C   0  0
   22.6491  -19.3726    0.0000 C   0  0  2  0  0  0
   23.8613  -17.2805    0.0000 O   0  0
   22.6433  -23.5570    0.0000 C   0  0
   21.4427  -18.6733    0.0000 C   0  0
   22.6491  -20.7655    0.0000 C   0  0
   20.2364  -19.3669    0.0000 C   0  0
   29.8735  -20.7959    0.0000 C   0  0
   28.7140  -18.6619    0.0000 C   0  0
   28.7174  -17.2654    0.0000 C   0  0  1  0  0  0
   29.9267  -16.5712    0.0000 O   0  0
   29.9301  -15.1747    0.0000 C   0  0
   28.7224  -14.4735    0.0000 C   0  0
   27.5133  -15.1677    0.0000 C   0  0  1  0  0  0
   27.5098  -16.5641    0.0000 C   0  0
   31.1393  -14.4805    0.0000 O   0  0
   26.2978  -14.4619    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
 11 14  1  0
 11 15  2  0
 12 16  1  6
 14 17  1  0
 14 18  1  1
 17 19  1  0
  8 12  1  0
 10 13  1  0
 10 20  1  1
  9 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  2  0
 26 29  1  1
M  END
> <Source_Id>
C07074
DB00227

> <Synonyms>
Lovastatin
Lovastatin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lovastatin

> <Canonical_Smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <MMDid>
4492

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   22.7299  -15.8147    0.0000 C   0  0
   22.7299  -14.4123    0.0000 C   0  0
   23.9921  -16.5159    0.0000 N   0  0
   21.4677  -16.5159    0.0000 C   0  0
   23.9921  -13.7111    0.0000 C   0  0
   21.4677  -13.7111    0.0000 C   0  0
   25.2076  -15.8147    0.0000 C   0  0
   23.9921  -17.8716    0.0000 C   0  0
   20.2991  -15.8614    0.0000 C   0  0
   21.4677  -17.8716    0.0000 F   0  0
   25.2076  -14.4123    0.0000 C   0  0
   23.9921  -12.3087    0.0000 O   0  0
   20.2991  -14.4590    0.0000 C   0  0
   19.0836  -16.5626    0.0000 N   0  0
   26.4230  -13.7111    0.0000 C   0  0
   19.0836  -13.8045    0.0000 F   0  0
   19.0836  -17.9183    0.0000 C   0  0
   17.8682  -15.9082    0.0000 C   0  0
   26.4230  -12.3087    0.0000 O   0  0
   27.6384  -14.4123    0.0000 O   0  0
   17.8682  -18.6662    0.0000 C   0  0
   16.6528  -16.6094    0.0000 C   0  0
   16.6528  -17.9650    0.0000 N   0  0
   17.8682  -20.1154    0.0000 C   0  0
   22.7767  -18.5728    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  1  0
  7 11  2  0
  9 13  1  0
 22 23  1  0
  8 25  1  0
M  END
> <Source_Id>
C07078
D02318
DB00978

> <Synonyms>
Lomefloxacin
Lomefloxacin (USAN)
 LFLX
Lomefloxacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Lomefloxacin

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <MMDid>
4493

> <Molecular_Formula>
C17H19F2N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.1394484

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   22.1813  -18.4230    0.0000 C   0  0
   22.1753  -21.0922    0.0000 C   0  0
   22.1813  -17.0593    0.0000 C   0  0
   23.3635  -19.1079    0.0000 C   0  0
   20.9989  -19.1137    0.0000 C   0  0
   20.9872  -21.7711    0.0000 C   0  0
   23.3460  -21.7711    0.0000 C   0  0
   20.9931  -16.3861    0.0000 C   0  0
   23.3518  -16.3744    0.0000 C   0  0
   24.5459  -18.4172    0.0000 C   0  0
   19.8107  -18.4289    0.0000 N   0  0
   21.0048  -20.4775    0.0000 O   0  0
   20.9872  -23.1348    0.0000 C   0  0
   23.3460  -23.1348    0.0000 C   0  0
   20.9931  -15.0165    0.0000 C   0  0
   23.3518  -15.0165    0.0000 C   0  0
   25.7282  -19.0962    0.0000 N   0  0
   18.6284  -19.1196    0.0000 C   0  0
   19.8107  -17.0651    0.0000 C   0  0
   22.1753  -23.8197    0.0000 C   0  0
   22.1753  -14.3258    0.0000 C   0  0
   25.7282  -20.4541    0.0000 C   0  0
   26.9046  -18.4055    0.0000 C   0  0
   26.9164  -21.1388    0.0000 C   0  0
   28.0871  -19.0845    0.0000 C   0  0
   28.0928  -20.4482    0.0000 C   0  0
   29.2752  -21.1331    0.0000 C   0  0
   29.0586  -19.4883    0.0000 O   0  0
   29.2810  -22.4910    0.0000 C   0  0
   30.4575  -20.4424    0.0000 C   0  0
   30.4634  -23.1699    0.0000 C   0  0
   31.6457  -21.1213    0.0000 C   0  0
   31.6457  -22.4850    0.0000 C   0  0
   32.8338  -23.1640    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 13 20  1  0
 15 21  2  0
 17 22  1  0
 17 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 33 34  1  0
 14 20  2  0
 16 21  1  0
 25 26  1  0
 32 33  1  0
M  END
> <Source_Id>
C07080
HMDB04999
DB00836

> <Synonyms>
Loperamide
Loperamide
Loperamide

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Loperamide

> <Canonical_Smiles>
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4

> <MMDid>
4494

> <Molecular_Formula>
C29H33ClN2O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.22305571

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0897    0.3621    0.0000 C   0  0
   -0.8103   -0.0517    0.0000 C   0  0
    0.6276   -0.0517    0.0000 C   0  0
   -0.0897    1.1897    0.0000 C   0  0
   -0.8103   -0.8793    0.0000 C   0  0
    0.6276   -0.8793    0.0000 C   0  0
    0.6310    1.6069    0.0000 C   0  0
   -0.0897   -1.2966    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
M  END
> <Source_Id>
C07083
CPD-1092

> <Synonyms>
Styrene
 Phenylethylene
styrene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Styrene

> <Canonical_Smiles>
C=Cc1ccccc1

> <MMDid>
4495

> <Molecular_Formula>
C8H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.0626

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.3552    0.4552    0.0000 C   0  0
    0.3552    0.0414    0.0000 C   0  0
   -1.0759    0.0414    0.0000 C   0  0
   -0.3552    1.2828    0.0000 C   0  0
    0.3552   -0.7862    0.0000 C   0  0
    1.0759    0.4552    0.0000 O   0  0
   -1.0759   -0.7862    0.0000 C   0  0
    0.3586    1.7000    0.0000 C   0  0
   -0.3552   -1.2034    0.0000 C   0  0
    1.0759   -1.2034    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C07084

> <Synonyms>
Styrene cis-glycol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Styrene cis-glycol

> <Canonical_Smiles>
OC1C=CC=C(C=C)C1O

> <MMDid>
4496

> <Molecular_Formula>
C8H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.06808

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.3552    0.4552    0.0000 C   0  0
    0.3552    0.0414    0.0000 C   0  0
   -1.0759    0.0414    0.0000 C   0  0
   -0.3552    1.2828    0.0000 C   0  0
    0.3552   -0.7862    0.0000 C   0  0
    1.0759    0.4552    0.0000 O   0  0
   -1.0759   -0.7862    0.0000 C   0  0
    0.3586    1.7000    0.0000 C   0  0
   -0.3552   -1.2034    0.0000 C   0  0
    1.0759   -1.2034    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C07085

> <Synonyms>
3-Vinylcatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Vinylcatechol

> <Canonical_Smiles>
Oc1cccc(C=C)c1O

> <MMDid>
4497

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.5379    0.3069    0.0000 C   0  0
   -1.2552   -0.1138    0.0000 C   0  0
    0.1793   -0.1000    0.0000 C   0  0
   -1.9759    0.2931    0.0000 C   0  0
   -1.2517   -0.9414    0.0000 O   0  0
    0.8931    0.3172    0.0000 C   0  0
   -2.6931   -0.1276    0.0000 O   0  0
   -1.9828    1.1241    0.0000 O   0  0
    1.6172   -0.0897    0.0000 C   0  0
    2.3310    0.3310    0.0000 C   0  0
    1.6207   -0.9207    0.0000 O   0  0
    3.0517   -0.0793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
M  END
> <Source_Id>
C07087

> <Synonyms>
2-Hydroxy-6-oxoocta-2,4,7-trienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxoocta-2,4,7-trienoate

> <Canonical_Smiles>
OC(=O)\C(=C\C=C\C(=O)C=C)\O

> <MMDid>
4498

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2414   -0.1379    0.0000 C   0  0
   -0.9552   -0.5517    0.0000 C   0  0
    0.4759   -0.5517    0.0000 C   0  0
   -0.2379    0.6897    0.0000 O   0  0
   -0.9552   -1.3793    0.0000 C   0  0
    0.4759   -1.3793    0.0000 C   0  0
    0.4793    1.1069    0.0000 C   0  0
   -0.2414   -1.7966    0.0000 C   0  0
    0.4793    1.9345    0.0000 C   0  0
   -0.2379   -2.6276    0.0000 Cl  0  0
    1.2000    2.3483    0.0000 O   0  0
   -0.2379    2.3483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
  6  8  2  0
M  END
> <Source_Id>
C07088

> <Synonyms>
4-Chlorophenoxyacetate
 4-CPA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chlorophenoxyacetate

> <Canonical_Smiles>
OC(=O)COc1ccc(Cl)cc1

> <MMDid>
4499

> <Molecular_Formula>
C8H7ClO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.00837271

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.1310    0.4517    0.0000 C   0  0
   -0.1310   -0.3724    0.0000 C   0  0
    0.5862    0.8655    0.0000 C   0  0
   -0.8483   -0.7862    0.0000 C   0  0
    1.3035    0.4483    0.0000 C   0  0
    0.5862    1.6897    0.0000 O   0  0
   -1.5655   -0.3759    0.0000 C   0  0
   -0.8448   -1.6103    0.0000 Cl  0  0
    1.3035   -0.3759    0.0000 O   0  0
    2.0207    0.8621    0.0000 O   0  0
   -2.2828   -0.7897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
M  END
> <Source_Id>
C07089

> <Synonyms>
5-Chloro-2-hydroxymuconic semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Chloro-2-hydroxymuconic semialdehyde

> <Canonical_Smiles>
OC(=O)\C(=C/C=C(/Cl)\C=O)\O

> <MMDid>
4500

> <Molecular_Formula>
C6H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.98763771

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.6690    0.0828    0.0000 C   0  0
    0.0000    0.5690    0.0000 O   0  0
   -0.4138   -0.7034    0.0000 C   0  0
   -1.4552    0.3345    0.0000 C   0  0
    0.6690    0.0828    0.0000 C   0  0
    0.4138   -0.7034    0.0000 C   0  0
    1.4552    0.3345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  5  6  1  0
M  END
> <Source_Id>
C07090

> <Synonyms>
Protoanemonin
 4-Methylenebut-2-en-4-olide
 cis-4-Methylenebut-2-en-4-olide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protoanemonin

> <Canonical_Smiles>
C=C1OC(=O)C=C1

> <MMDid>
4501

> <Molecular_Formula>
C5H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.02113

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.7172    0.4172    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    1.4345    0.8310    0.0000 C   0  0
    0.7207   -0.4103    0.0000 O   0  0
   -0.7172    0.4103    0.0000 C   0  0
   -0.7172   -0.4138    0.0000 C   0  0
    0.0000   -0.8310    0.0000 O   0  0
   -1.4345   -0.8310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source_Id>
C07091

> <Synonyms>
cis-Acetylacrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-Acetylacrylate

> <Canonical_Smiles>
CC(=O)\C=C/C(=O)O

> <MMDid>
4502

> <Molecular_Formula>
C5H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.031695

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000   -0.8241    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0034   -1.6517    0.0000 Cl  0  0
   -0.7138    0.4138    0.0000 C   0  0
    0.7138    0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.0034    1.6517    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  7  1  0
M  END
> <Source_Id>
C07092
14-DICHLOROBENZENE

> <Synonyms>
1,4-Dichlorobenzene
 p-Dichlorobenzene
1,4-dichlorobenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,4-Dichlorobenzene

> <Canonical_Smiles>
Clc1ccc(Cl)cc1

> <MMDid>
4503

> <Molecular_Formula>
C6H4Cl2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.96900542

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.4276    0.4138    0.0000 C   0  0
    0.4276   -0.4138    0.0000 C   0  0
   -0.2862    0.8241    0.0000 C   0  0
    1.1414    0.8241    0.0000 O   0  0
   -0.2862   -0.8241    0.0000 C   0  0
    1.1414   -0.8241    0.0000 O   0  0
   -1.0000    0.4138    0.0000 C   0  0
   -0.2828    1.6517    0.0000 Cl  0  0
   -1.0000   -0.4138    0.0000 C   0  0
   -0.2828   -1.6517    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C07093
14-DICHLOROBENZENE-DIHYDRODIOL

> <Synonyms>
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene
1,4-dichlorobenzene dihydrodiol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene

> <Canonical_Smiles>
OC1C(O)C(=CC=C1Cl)Cl

> <MMDid>
4504

> <Molecular_Formula>
C6H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.97448542

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.4276   -0.4138    0.0000 C   0  0
    0.4276    0.4138    0.0000 C   0  0
   -0.2862   -0.8241    0.0000 C   0  0
    1.1414   -0.8241    0.0000 O   0  0
   -0.2862    0.8241    0.0000 C   0  0
    1.1414    0.8241    0.0000 O   0  0
   -1.0000   -0.4138    0.0000 C   0  0
   -0.2828   -1.6517    0.0000 Cl  0  0
   -1.0000    0.4138    0.0000 C   0  0
   -0.2828    1.6517    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C07094
36-DICHLOROCATECHOL

> <Synonyms>
3,6-Dichlorocatechol
3,6-dichlorocatechol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,6-Dichlorocatechol

> <Canonical_Smiles>
Oc1c(O)c(Cl)ccc1Cl

> <MMDid>
4505

> <Molecular_Formula>
C6H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.95883542

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.7138    0.8241    0.0000 C   0  0
    1.4241    0.4138    0.0000 C   0  0
    0.0000    0.4103    0.0000 C   0  0
    0.7103    1.6483    0.0000 Cl  0  0
    1.4276   -0.4069    0.0000 O   0  0
    2.1379    0.8310    0.0000 O   0  0
    0.0000   -0.4103    0.0000 C   0  0
   -0.7138   -0.8241    0.0000 C   0  0
   -1.4241   -0.4138    0.0000 C   0  0
   -0.7103   -1.6483    0.0000 Cl  0  0
   -1.4276    0.4103    0.0000 O   0  0
   -2.1379   -0.8310    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C07095

> <Synonyms>
2,5-Dichloro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dichloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C(=C/C=C(/Cl)\C(=O)O)\Cl

> <MMDid>
4506

> <Molecular_Formula>
C6H4Cl2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.94866542

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.4586    0.0000 C   0  0
   -0.7138    0.0448    0.0000 C   0  0
    0.7138    0.0448    0.0000 C   0  0
    0.0034    1.2828    0.0000 O   0  0
   -0.7138   -0.7793    0.0000 C   0  0
   -1.4276    0.4586    0.0000 Cl  0  0
    0.7138   -0.7793    0.0000 C   0  0
    1.4276    0.4586    0.0000 Cl  0  0
    0.0000   -1.1931    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  7  9  2  0
M  END
> <Source_Id>
C07096

> <Synonyms>
2,6-Dichlorophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorophenol

> <Canonical_Smiles>
Oc1c(Cl)cccc1Cl

> <MMDid>
4507

> <Molecular_Formula>
C6H4Cl2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.96392042

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.6586    0.0000 C   0  0
   -0.7138    0.2483    0.0000 C   0  0
    0.7138    0.2483    0.0000 C   0  0
    0.0034    1.4862    0.0000 O   0  0
   -0.7138   -0.5759    0.0000 C   0  0
   -1.4310    0.6621    0.0000 Cl  0  0
    0.7138   -0.5759    0.0000 C   0  0
    1.4276    0.6586    0.0000 Cl  0  0
    0.0000   -0.9897    0.0000 C   0  0
    0.0034   -1.8138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C07097
26-DICHLORO-P-HYDROQUINONE

> <Synonyms>
2,6-Dichlorohydroquinone
2,6-dichloro-p-hydroquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorohydroquinone

> <Canonical_Smiles>
Oc1cc(Cl)c(O)c(Cl)c1

> <MMDid>
4508

> <Molecular_Formula>
C6H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.95883542

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000    0.6586    0.0000 C   0  0
   -0.7138    0.2483    0.0000 C   0  0
    0.7138    0.2483    0.0000 C   0  0
    0.0034    1.4862    0.0000 O   0  0
   -0.7138   -0.5759    0.0000 C   0  0
   -1.4310    0.6621    0.0000 Cl  0  0
    0.7138   -0.5759    0.0000 C   0  0
    1.4276    0.6586    0.0000 Cl  0  0
    0.0000   -0.9897    0.0000 C   0  0
    0.0034   -1.8138    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
  7  9  2  0
M  END
> <Source_Id>
C07098
TRICHLOROPHENOL

> <Synonyms>
2,4,6-Trichlorophenol
trichlorophenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4,6-Trichlorophenol

> <Canonical_Smiles>
Oc1c(Cl)cc(Cl)cc1Cl

> <MMDid>
4509

> <Molecular_Formula>
C6H3Cl3O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.92494813

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.5862    0.3379    0.0000 C   0  0
    0.1310    0.7517    0.0000 C   0  0
   -0.5862   -0.4862    0.0000 C   0  0
   -1.3000    0.7517    0.0000 Cl  0  0
    0.8414    0.3379    0.0000 C   0  0
    0.1310    1.5759    0.0000 O   0  0
    0.1310   -0.9000    0.0000 C   0  0
   -1.3000   -0.9000    0.0000 Cl  0  0
    0.8414   -0.4862    0.0000 C   0  0
    1.5586    0.7483    0.0000 Cl  0  0
    0.1310   -1.7241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7  9  2  0
M  END
> <Source_Id>
C07099
236-TRICHLOROHYDROQUINONE

> <Synonyms>
2,3,6-Trichlorohydroquinone
2,3,6-trichlorohydroquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3,6-Trichlorohydroquinone

> <Canonical_Smiles>
Oc1cc(Cl)c(O)c(Cl)c1Cl

> <MMDid>
4510

> <Molecular_Formula>
C6H3Cl3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.91986313

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.2069    0.0000    0.0000 C   0  0
    0.5103   -0.4138    0.0000 C   0  0
   -0.9241   -0.4138    0.0000 C   0  0
   -0.2034    0.8276    0.0000 O   0  0
    0.5103   -1.2414    0.0000 C   0  0
    1.2310    0.0000    0.0000 Cl  0  0
   -0.9241   -1.2414    0.0000 C   0  0
    0.5138    1.2448    0.0000 C   0  0
   -0.2069   -1.6586    0.0000 C   0  0
   -1.6448   -1.6586    0.0000 Cl  0  0
    0.5172    2.0724    0.0000 C   0  0
   -0.2034   -2.4897    0.0000 Cl  0  0
    1.2345    2.4862    0.0000 O   0  0
   -0.2034    2.4862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
  7  9  1  0
M  END
> <Source_Id>
C07100

> <Synonyms>
2,4,5-Trichlorophenoxyacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,5-Trichlorophenoxyacetic acid

> <Canonical_Smiles>
OC(=O)COc1cc(Cl)c(Cl)cc1Cl

> <MMDid>
4511

> <Molecular_Formula>
C8H5Cl3O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.93042813

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   31.6400  -16.0332    0.0000 C   0  0
   32.8505  -16.7259    0.0000 C   0  0
   30.4236  -16.7259    0.0000 C   0  0
   31.6457  -14.6306    0.0000 O   0  0
   32.8505  -18.1284    0.0000 C   0  0
   34.0611  -16.0332    0.0000 Cl  0  0
   30.4236  -18.1284    0.0000 C   0  0
   31.6400  -18.8326    0.0000 C   0  0
   29.2131  -18.8326    0.0000 Cl  0  0
   31.6457  -20.2294    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  7  8  1  0
M  END
> <Source_Id>
C07101

> <Synonyms>
2,4,5-Trichlorophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,5-Trichlorophenol

> <Canonical_Smiles>
Oc1cc(Cl)c(Cl)cc1Cl

> <MMDid>
4512

> <Molecular_Formula>
C6H3Cl3O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.92494813

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.7172    0.4172    0.0000 C   0  0
    0.0000    0.8276    0.0000 C   0  0
    0.7172   -0.4138    0.0000 C   0  0
    1.4345    0.8276    0.0000 O   0  0
   -0.7207    0.4172    0.0000 C   0  0
    0.0034    1.6586    0.0000 O   0  0
    0.0000   -0.8310    0.0000 C   0  0
   -0.7207   -0.4138    0.0000 C   0  0
    0.0034   -1.6586    0.0000 O   0  0
   -1.4379   -0.8310    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  7  8  1  0
M  END
> <Source_Id>
C07102

> <Synonyms>
5-Chloro-1,2,4-trihydroxybenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Chloro-1,2,4-trihydroxybenzene

> <Canonical_Smiles>
Oc1cc(O)c(Cl)cc1O

> <MMDid>
4513

> <Molecular_Formula>
C6H5ClO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.99272271

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.5552    0.3207    0.0000 C   0  0
   -0.1586    0.7345    0.0000 C   0  0
    0.5552   -0.5034    0.0000 C   0  0
    1.2690    0.7345    0.0000 O   0  0
   -0.8724    0.3207    0.0000 C   0  0
   -0.1552    1.5586    0.0000 O   0  0
   -0.1586   -0.9172    0.0000 C   0  0
   -0.8724   -0.5034    0.0000 C   0  0
   -0.1552   -1.7414    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  2  0
  7  9  2  0
  7  8  1  0
M  END
> <Source_Id>
C07103
HYDROXYBENZOQUINONE

> <Synonyms>
2-Hydroxy-1,4-benzoquinone
 Hydroxybenzoquinone
hydroxybenzoquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-1,4-benzoquinone

> <Canonical_Smiles>
OC1=CC(=O)C=CC1=O

> <MMDid>
4514

> <Molecular_Formula>
C6H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.016045

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   31.9900  -16.4500    0.0000 C   0  0
   31.1500  -15.3300    0.0000 C   0  0
   31.5000  -14.0000    0.0000 C   0  0
   32.7600  -13.4400    0.0000 O   0  0
   33.3900  -16.4500    0.0000 N   0  0
   34.0200  -14.0700    0.0000 C   0  0
   34.3000  -15.4000    0.0000 C   0  0
   30.4500  -13.0200    0.0000 C   0  0
   29.1200  -13.4400    0.0000 C   0  0
   28.7700  -14.7700    0.0000 C   0  0
   29.8200  -15.7500    0.0000 C   0  0
   35.6300  -15.8200    0.0000 C   0  0
   36.6800  -14.9100    0.0000 C   0  0
   36.4000  -13.5100    0.0000 C   0  0
   35.0700  -13.0900    0.0000 C   0  0
   27.4400  -15.1900    0.0000 Cl  0  0
   31.3600  -17.7100    0.0000 N   0  0
   29.9600  -17.7100    0.0000 C   0  0
   29.2600  -18.9000    0.0000 C   0  0
   29.9600  -20.1600    0.0000 N   0  0
   31.3600  -20.1600    0.0000 C   0  0
   32.0600  -18.9000    0.0000 C   0  0
   29.2600  -21.3500    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
 10 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 20 23  1  0
M  END
> <Source_Id>
C07104
D02340
DB00408

> <Synonyms>
Loxapine
Loxapine (USAN/INN)
Loxapine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Loxapine

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24

> <MMDid>
4515

> <Molecular_Formula>
C18H18ClN3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.11383971

$$$$

  SciTegic01210910582D

 73 76  0  0  0  0            999 V2000
   18.5426  -21.6684    0.0000 N   0  0
   18.9689  -22.9182    0.0000 C   0  0
   18.5426  -20.3485    0.0000 C   0  0
   17.2110  -21.6917    0.0000 C   0  0
   20.1137  -23.5782    0.0000 C   0  0
   17.9060  -23.7183    0.0000 C   0  0
   19.6874  -19.6827    0.0000 C   0  0
   17.3979  -19.6827    0.0000 O   0  0
   16.8256  -22.9592    0.0000 C   0  0
   21.2583  -22.9182    0.0000 N   0  0
   20.1137  -24.9098    0.0000 O   0  0
   19.6874  -18.3568    0.0000 N   0  0
   20.8263  -20.3485    0.0000 C   0  0
   22.4090  -23.5782    0.0000 C   0  0
   20.8380  -17.6970    0.0000 C   0  0
   21.9768  -19.6827    0.0000 S   0  0
   22.4090  -24.9098    0.0000 C   0  0
   23.5537  -22.9182    0.0000 C   0  0
   20.8380  -16.3711    0.0000 C   0  0
   21.9768  -18.3568    0.0000 O   0  0
   23.1214  -20.3485    0.0000 S   0  0
   23.5537  -25.5697    0.0000 N   0  0
   21.2583  -25.5697    0.0000 O   0  0
   24.6984  -23.5782    0.0000 C   0  0
   19.6874  -15.7111    0.0000 N   0  0
   21.9768  -15.7111    0.0000 C   0  0
   24.2662  -19.6827    0.0000 C   0  0
   24.6984  -24.9098    0.0000 C   0  0
   25.8490  -22.9182    0.0000 C   0  0
   19.6874  -14.3912    0.0000 C   0  0
   23.1214  -16.3711    0.0000 C   0  0
   25.4167  -20.3485    0.0000 C   0  0
   25.8490  -25.5697    0.0000 C   0  0
   26.9938  -23.5782    0.0000 C   0  0
   21.7082  -13.6612    0.0000 C   0  0
   18.5426  -13.7254    0.0000 O   0  0
   24.2662  -15.7111    0.0000 N   0  0
   23.1214  -17.6970    0.0000 O   0  0
   26.5615  -19.6827    0.0000 C   0  0
   25.4167  -21.6684    0.0000 N   0  0
   26.9938  -24.9098    0.0000 N   0  0
   25.8490  -26.8896    0.0000 O   0  0
   28.1384  -22.9182    0.0000 N   0  0
   23.5770  -14.3971    0.0000 N   0  0
   21.7256  -11.9324    0.0000 C   0  0
   27.7061  -20.3485    0.0000 N   0  0
   26.5615  -18.3568    0.0000 O   0  0
   25.4577  -13.6612    0.0000 C   0  0
   20.5925  -11.2492    0.0000 C   0  0
   28.8568  -19.6827    0.0000 C   0  0
   27.7295  -14.3971    0.0000 C   0  0
   25.4694  -12.3413    0.0000 O   0  0
   19.4362  -11.8973    0.0000 C   0  0
   30.0014  -20.3485    0.0000 C   0  0
   28.8568  -18.3568    0.0000 C   0  0
   29.0086  -13.7313    0.0000 C   0  0
   27.7061  -17.4170    0.0000 N   0  0
   18.2974  -11.2199    0.0000 N   0  0
   19.4886  -13.2232    0.0000 O   0  0
   31.1462  -19.6827    0.0000 C   0  0
   30.0014  -17.6970    0.0000 O   0  0
   30.2118  -14.3270    0.0000 C   0  0
   32.2851  -20.3425    0.0000 C   0  0
   31.1403  -18.3511    0.0000 C   0  0
   30.2118  -15.6528    0.0000 C   0  0
   31.3623  -13.6669    0.0000 C   0  0
   33.4356  -19.6827    0.0000 C   0  0
   32.2851  -17.6970    0.0000 C   0  0
   31.3623  -16.3127    0.0000 C   0  0
   32.5012  -14.3270    0.0000 C   0  0
   33.4356  -18.3511    0.0000 C   0  0
   32.5012  -15.6528    0.0000 C   0  0
   34.5804  -17.6970    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 31 38  2  0
 32 39  1  0
 32 40  1  0
 33 41  1  0
 33 42  2  0
 34 43  1  0
 35 44  1  0
 35 45  1  0
 39 46  1  0
 39 47  2  0
 44 48  1  0
 45 49  1  0
 46 50  1  0
 48 51  1  0
 48 52  2  0
 49 53  1  0
 50 54  1  0
 50 55  1  0
 51 56  1  0
 51 57  1  0
 53 58  1  0
 53 59  2  0
 54 60  1  0
 55 61  2  0
 56 62  1  0
 60 63  2  0
 60 64  1  0
 62 65  2  0
 62 66  1  0
 63 67  1  0
 64 68  2  0
 65 69  1  0
 66 70  2  0
 67 71  2  0
 69 72  2  0
 71 73  1  0
  6  9  1  0
 55 57  1  0
 68 71  1  0
 70 72  1  0
M  END
> <Source_Id>
C07105

> <Synonyms>
Lys-vasopressin
 Lypressin
 8-L-Lysine vasopressin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lys-vasopressin

> <Canonical_Smiles>
NCCCCC(NC(=O)C1CCCN1C(=O)C2CSSCC(N)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N2)C(=O)NCC(=O)N

> <MMDid>
4516

> <Molecular_Formula>
C46H65N13O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.431709

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   24.5916  -19.0452    0.0000 C   0  0
   25.7433  -18.3610    0.0000 C   0  0
   24.5976  -20.3956    0.0000 C   0  0
   23.4165  -18.3727    0.0000 S   0  0
   26.9067  -19.0392    0.0000 C   0  0
   25.7550  -21.0620    0.0000 C   0  0
   24.1766  -17.1041    0.0000 N   0  0
   22.0953  -17.6303    0.0000 O   0  0
   22.5631  -19.8461    0.0000 O   0  0
   26.9067  -20.3839    0.0000 C   0  0
   28.0818  -21.0563    0.0000 C   0  0
   29.2395  -20.3781    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
  6 10  1  0
M  END
> <Source_Id>
C07106
D02351

> <Synonyms>
Mafenide
Mafenide (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mafenide

> <Canonical_Smiles>
NCc1ccc(cc1)S(=O)(=O)N

> <MMDid>
4517

> <Molecular_Formula>
C7H10N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.046299

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   21.9800  -16.7300    0.0000 C   0  0
   21.9800  -17.8500    0.0000 C   0  0
   21.4900  -15.8200    0.0000 C   0  0
   20.2300  -16.5200    0.0000 C   0  0
   22.7500  -16.5200    0.0000 C   0  0
   21.4900  -14.3500    0.0000 C   0  0
   20.2300  -17.9200    0.0000 C   0  0
   18.9700  -15.7500    0.0000 C   0  0
   22.7500  -17.9900    0.0000 C   0  0
   24.0100  -15.8200    0.0000 C   0  0
   22.7500  -13.6500    0.0000 C   0  0
   21.4900  -18.6900    0.0000 C   0  0
   18.9000  -18.6200    0.0000 C   0  0
   17.7100  -16.4500    0.0000 C   0  0
   23.9400  -18.6900    0.0000 C   0  0
   25.2700  -16.5900    0.0000 C   0  0
   23.9400  -14.4200    0.0000 C   0  0
   17.7100  -17.9200    0.0000 C   0  0
   25.2700  -17.9900    0.0000 C   0  0
   25.2700  -13.7200    0.0000 N   0  0
   26.5300  -14.4200    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 13 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  1  0
  9 12  1  0
 14 18  2  0
 16 19  1  0
  2 12  1  0
  1  3  1  0
M  END
> <Source_Id>
C07107
D02566
DB00934

> <Synonyms>
Maprotiline
Maprotiline (USAN)
Maprotiline

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Maprotiline

> <Canonical_Smiles>
CNCCCC12CCC(c3ccccc13)c4ccccc24

> <MMDid>
4518

> <Molecular_Formula>
C20H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.183049

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   36.8900  -21.0700    0.0000 C   0  0
   36.8900  -22.4700    0.0000 C   0  0
   35.7000  -23.1700    0.0000 C   0  0
   34.4400  -22.4700    0.0000 C   0  0
   34.4400  -21.0700    0.0000 C   0  0
   35.7000  -20.3700    0.0000 C   0  0
   31.9900  -22.4700    0.0000 C   0  0
   31.9900  -21.0700    0.0000 C   0  0
   33.2500  -20.3700    0.0000 C   0  0
   30.8000  -23.1700    0.0000 C   0  0
   29.6100  -22.4700    0.0000 C   0  0
   29.6100  -21.0700    0.0000 C   0  0
   30.8000  -20.3700    0.0000 C   0  0
   33.2500  -18.9700    0.0000 C   0  0
   31.9900  -18.2700    0.0000 C   0  0
   34.4400  -18.2700    0.0000 C   0  0
   38.0800  -23.1700    0.0000 O   0  0
   39.2700  -22.4700    0.0000 C   0  0
   40.5300  -23.1700    0.0000 C   0  0
   34.4400  -16.8700    0.0000 C   0  0
   35.6300  -16.1700    0.0000 C   0  0
   36.8900  -16.8700    0.0000 C   0  0
   36.8900  -18.2700    0.0000 C   0  0
   35.6300  -18.9700    0.0000 C   0  0
   41.7200  -22.4700    0.0000 N   0  0
   42.9100  -23.1700    0.0000 C   0  0
   41.7200  -21.0700    0.0000 C   0  0
   30.8000  -18.9700    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 15 28  1  0
M  END
> <Source_Id>
C07108
DB00675

> <Synonyms>
Tamoxifen
Tamoxifen

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tamoxifen

> <Canonical_Smiles>
CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3

> <MMDid>
4519

> <Molecular_Formula>
C26H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.224914

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0897    0.3621    0.0000 C   0  0
   -0.8103   -0.0517    0.0000 C   0  0
    0.6276   -0.0517    0.0000 C   0  0
   -0.0897    1.1897    0.0000 C   0  0
   -0.8103   -0.8793    0.0000 C   0  0
    0.6276   -0.8793    0.0000 C   0  0
    0.6310    1.6069    0.0000 C   0  0
   -0.0897   -1.2966    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  8  2  0
M  END
> <Source_Id>
C07111
ETHYLBENZENE
DB01722

> <Synonyms>
Ethylbenzene
 Phenylethane
 Ethylbenzol
 Ethylenzene
ethylbenzene
Ethylbenzene

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Ethylbenzene

> <Canonical_Smiles>
CCc1ccccc1

> <MMDid>
4520

> <Molecular_Formula>
C8H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.07825

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0
   -0.7207   -0.2310    0.0000 C   0  0
    0.7172   -0.2310    0.0000 C   0  0
    0.0000    1.0138    0.0000 C   0  0
   -0.7207   -1.0586    0.0000 C   0  0
    0.7172   -1.0586    0.0000 C   0  0
    0.7207    1.4276    0.0000 C   0  0
   -0.7172    1.4310    0.0000 O   0  0
    0.0000   -1.4759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C07112
1-PHENYLETHANOL
S-1-PHENYLETHANOL
R-1-PHENYLETHANOL

> <Synonyms>
1-Phenylethanol
 Methylphenyl carbinol
 alpha-Methylbenzyl alcohol
1-phenylethanol
S-1-phenylethanol
R-1-phenylethanol

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Phenylethanol

> <Canonical_Smiles>
CC(O)c1ccccc1

> <MMDid>
4521

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0
   -0.7207   -0.2310    0.0000 C   0  0
    0.7172   -0.2310    0.0000 C   0  0
    0.0000    1.0138    0.0000 C   0  0
   -0.7207   -1.0586    0.0000 C   0  0
    0.7172   -1.0586    0.0000 C   0  0
    0.7207    1.4276    0.0000 C   0  0
   -0.7172    1.4310    0.0000 O   0  0
    0.0000   -1.4759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C07113
DB04619

> <Synonyms>
Acetophenone
 1-Phenylethanone
 Phenyl methyl ketone
 Acetylbenzene
 Methyl phenyl ketone
ACETOPHENONE

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acetophenone

> <Canonical_Smiles>
CC(=O)c1ccccc1

> <MMDid>
4522

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.1897   -0.4414    0.0000 C   0  0
   -0.1690    0.3793    0.0000 C   0  0
    0.5172   -0.8724    0.0000 C   0  0
   -0.9172   -0.8345    0.0000 C   0  0
    0.5552    0.7793    0.0000 C   0  0
   -0.8759    0.8138    0.0000 O   0  0
    0.4966   -1.6965    0.0000 C   0  0
   -0.9345   -1.6655    0.0000 C   0  0
    0.5759    1.6035    0.0000 C   0  0
   -0.2310   -2.1000    0.0000 C   0  0
    1.3035    1.9966    0.0000 O   0  0
   -0.1276    2.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  2  0
  8 10  2  0
M  END
> <Source_Id>
C07114
BENZOYL-ACETATE

> <Synonyms>
Benzoyl acetate
benzoyl-acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzoyl acetate

> <Canonical_Smiles>
OC(=O)CC(=O)c1ccccc1

> <MMDid>
4523

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   25.6900  -18.6546    0.0000 N   0  0
   24.4792  -17.9562    0.0000 C   0  0
   26.9008  -17.9562    0.0000 C   0  0
   25.6900  -20.0576    0.0000 C   0  0
   23.2626  -18.6546    0.0000 C   0  0
   28.1174  -18.6546    0.0000 C   0  0
   22.0517  -17.9562    0.0000 Cl  0  0
   29.3283  -17.9562    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C07115
D07671
DB00888

> <Synonyms>
Mechlorethamine
 Chlormethine
Chlormathine (INN)
 Mechlorethamine
Mechlorethamine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mechlorethamine

> <Canonical_Smiles>
CN(CCCl)CCCl

> <MMDid>
4524

> <Molecular_Formula>
C5H11Cl2N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.02685442

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   26.6700  -20.6500    0.0000 C   0  0
   26.6700  -22.0500    0.0000 C   0  0
   27.8600  -22.7500    0.0000 C   0  0
   29.1200  -22.0500    0.0000 C   0  0
   29.1200  -20.6500    0.0000 C   0  0
   27.8600  -19.9500    0.0000 C   0  0
   31.5000  -22.0500    0.0000 C   0  0
   31.5000  -20.6500    0.0000 C   0  0
   30.3100  -19.9500    0.0000 C   0  0
   32.7600  -22.7500    0.0000 C   0  0
   33.9500  -22.0500    0.0000 C   0  0
   33.9500  -20.6500    0.0000 C   0  0
   32.7600  -19.9500    0.0000 C   0  0
   30.3100  -18.5500    0.0000 N   0  0
   31.5000  -17.8500    0.0000 C   0  0
   31.5000  -16.4500    0.0000 C   0  0
   30.3100  -15.7500    0.0000 N   0  0
   29.1200  -16.4500    0.0000 C   0  0
   29.1200  -17.8500    0.0000 C   0  0
   30.3100  -14.3500    0.0000 C   0  0
   31.5000  -13.6500    0.0000 C   0  0
   32.6900  -14.3500    0.0000 C   0  0
   33.9500  -13.6500    0.0000 C   0  0
   33.9500  -12.2500    0.0000 C   0  0
   32.7600  -11.5500    0.0000 C   0  0
   31.5000  -12.2500    0.0000 C   0  0
   35.1400  -14.3500    0.0000 C   0  0
   25.4800  -22.7500    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 23 27  1  0
  2 28  1  0
M  END
> <Source_Id>
C07116
DB00737

> <Synonyms>
Meclizine
 Meclozine
Meclizine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Meclizine

> <Canonical_Smiles>
Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1

> <MMDid>
4525

> <Molecular_Formula>
C25H27ClN2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.18627571

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.8900  -21.9800    0.0000 C   0  0
   21.7000  -21.3500    0.0000 N   0  0
   24.1500  -21.3500    0.0000 C   0  0
   22.8900  -23.4500    0.0000 C   0  0
   20.5100  -21.9800    0.0000 C   0  0
   25.3400  -21.9800    0.0000 C   0  0
   24.1500  -19.9500    0.0000 Cl  0  0
   24.1500  -24.1500    0.0000 C   0  0
   21.7000  -24.1500    0.0000 Cl  0  0
   19.2500  -21.3500    0.0000 C   0  0
   20.5100  -23.3800    0.0000 C   0  0
   25.3400  -23.4500    0.0000 C   0  0
   26.5300  -21.3500    0.0000 C   0  0
   18.0600  -21.9800    0.0000 C   0  0
   19.2500  -19.9500    0.0000 C   0  0
   19.2500  -24.1500    0.0000 C   0  0
   18.0600  -23.3800    0.0000 C   0  0
   18.0600  -19.1800    0.0000 O   0  0
   20.5100  -19.1800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
  8 12  2  0
 16 17  1  0
M  END
> <Source_Id>
C07117
D02341
DB00939

> <Synonyms>
Meclofenamate
 Meclofenamic acid
Meclofenamic acid (USAN/INN)
Meclofenamic acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Meclofenamate

> <Canonical_Smiles>
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl

> <MMDid>
4526

> <Molecular_Formula>
C14H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.01668442

$$$$

  SciTegic01210910582D

 59 62  0  0  1  0            999 V2000
   -0.3207    1.8000    0.0000 N   0  0
   -0.9724    1.5897    0.0000 C   0  0  2  0  0  0
    0.8621    1.8000    0.0000 C   0  0
   -0.3207    2.4897    0.0000 C   0  0
   -1.5276    1.9966    0.0000 O   0  0
   -1.1897    0.9448    0.0000 C   0  0  1  0  0  0
    0.8655    2.4897    0.0000 C   0  0
    1.4552    1.4586    0.0000 N   0  0
    0.2724    2.8310    0.0000 N   0  0
   -2.0828    1.5897    0.0000 C   0  0  1  0  0  0
   -1.8724    0.9448    0.0000 C   0  0  1  0  0  0
   -0.7828    0.3897    0.0000 O   0  0
    1.4552    2.8276    0.0000 C   0  0
    2.0448    1.7966    0.0000 C   0  0
   -2.7345    1.8035    0.0000 C   0  0
   -2.2241    0.4207    0.0000 O   0  0
    2.0483    2.4862    0.0000 N   0  0
    1.4586    3.5103    0.0000 N   0  0
   -3.7207    1.2931    0.0000 O   0  0
   -3.1276    0.4207    0.0000 P   0  0
   -4.4069    1.2931    0.0000 P   0  0
   -3.8448    0.4207    0.0000 O   0  0
   -3.1276    1.2207    0.0000 O   0  0
   -3.1276   -0.2655    0.0000 O   0  0
   -4.3931   -0.0828    0.0000 O   0  0
   -4.4103    1.9793    0.0000 O   0  0
   -5.0897    1.3000    0.0000 O   0  0
   -4.4103   -1.3207    0.0000 P   0  0
   -3.7241   -1.3207    0.0000 O   0  0
   -4.4138   -2.0035    0.0000 O   0  0
   -5.1000   -1.3207    0.0000 O   0  0
   -3.1345   -0.9759    0.0000 C   0  0
   -2.5414   -1.3207    0.0000 C   0  0
   -1.9552   -0.9759    0.0000 C   0  0
   -2.5414   -2.0035    0.0000 C   0  0
   -2.5448   -0.6379    0.0000 C   0  0
   -1.3586   -1.3207    0.0000 C   0  0
   -1.9552   -0.2931    0.0000 O   0  0
   -0.7690   -0.9759    0.0000 N   0  0
   -1.3586   -2.0035    0.0000 O   0  0
   -0.1793   -1.3207    0.0000 C   0  0
    0.4103   -0.9759    0.0000 C   0  0
    1.0035   -1.3207    0.0000 C   0  0
    1.5931   -0.9759    0.0000 N   0  0
    1.0035   -2.0035    0.0000 O   0  0
    2.1828   -1.3207    0.0000 C   0  0
    2.7759   -0.9759    0.0000 C   0  0
    3.3586   -1.3138    0.0000 S   0  0
    4.0103   -0.9586    0.0000 C   0  0
    4.6414   -1.3345    0.0000 C   0  0
    4.0172   -0.2276    0.0000 O   0  0
    5.2793   -0.9724    0.0000 C   0  0
    5.9103   -1.3483    0.0000 C   0  0
    5.2897   -0.2414    0.0000 O   0  0
    5.9000   -2.0793    0.0000 C   0  0
    6.5448   -0.9862    0.0000 C   0  0
    6.5310   -2.4552    0.0000 C   0  0
    7.1759   -1.3621    0.0000 C   0  0
    7.1690   -2.0931    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  2  0
 53 56  1  0
 55 57  1  0
 56 58  2  0
 57 59  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 58 59  1  0
M  END
> <Source_Id>
C07118

> <Synonyms>
Benzoyl acetyl-CoA
 Benzoyl acetyl coenzyme A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzoyl acetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c4ccccc4

> <MMDid>
4527

> <Molecular_Formula>
C30H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.151995

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   18.4849  -13.3141    0.0000 C   0  0  1  0  0  0
   17.2984  -13.9830    0.0000 C   0  0  2  0  0  0
   19.6600  -14.0006    0.0000 C   0  0
   19.6600  -12.6162    0.0000 O   0  0
   18.5433  -11.9414    0.0000 C   0  0
   17.2924  -15.3500    0.0000 C   0  0  1  0  0  0
   16.1292  -13.2966    0.0000 C   0  0
   17.3509  -12.6162    0.0000 C   0  0
   19.6543  -15.3617    0.0000 C   0  0
   17.2751  -11.2491    0.0000 C   0  0
   19.7242  -11.2433    0.0000 O   0  0
   16.1059  -16.0305    0.0000 C   0  0  1  0  0  0
   14.9367  -13.9656    0.0000 C   0  0
   14.9251  -15.3324    0.0000 C   0  0  2  0  0  0
   16.1059  -17.3975    0.0000 C   0  0
   13.7384  -16.0189    0.0000 C   0  0  2  0  0  0
   14.9135  -18.0840    0.0000 C   0  0  1  0  0  0
   13.7327  -17.3859    0.0000 C   0  0
   12.5578  -15.3267    0.0000 C   0  0
   13.7269  -14.6461    0.0000 C   0  0
   14.9717  -19.4451    0.0000 C   0  0
   12.5578  -18.0780    0.0000 C   0  0
   11.3653  -16.0189    0.0000 C   0  0
   11.3653  -17.3859    0.0000 C   0  0
   10.1786  -18.0664    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 12 14  1  0
 12 15  1  6
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  1
 17 21  1  6
 18 22  2  0
 19 23  1  0
 22 24  1  0
 24 25  2  0
  6  9  1  1
 14 13  1  1
 17 18  1  0
 23 24  1  0
M  END
> <Source_Id>
C07119
HMDB01939
DB00603

> <Synonyms>
Medroxyprogesterone
Medroxyprogesterone
Medroxyprogesterone

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Medroxyprogesterone

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)C)[C@@]4(C)CCC(=O)C=C14

> <MMDid>
4528

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.2448   -0.5345    0.0000 C   0  0  1  0  0  0
    0.9517   -0.1345    0.0000 C   0  0  1  0  0  0
   -0.4517   -0.1241    0.0000 C   0  0  1  0  0  0
    0.2448   -1.3448    0.0000 C   0  0
    0.9586    0.6724    0.0000 C   0  0  1  0  0  0
    2.3517   -0.1517    0.0000 C   0  0
   -1.1552   -0.5276    0.0000 C   0  0  2  0  0  0
   -0.4448    0.6862    0.0000 C   0  0
   -0.4586   -1.7517    0.0000 C   0  0
    1.6621    1.0724    0.0000 C   0  0  2  0  0  0
    0.2586    1.0862    0.0000 C   0  0
    0.9759    1.4000    0.0000 C   0  0
    2.3586    0.6552    0.0000 C   0  0
   -1.1586   -1.3379    0.0000 C   0  0
   -1.8586   -0.1207    0.0000 C   0  0
   -1.1241    0.2103    0.0000 C   0  0
   -0.4621   -2.5621    0.0000 C   0  0
    1.6724    1.8828    0.0000 C   0  0
    2.3759    1.5621    0.0000 O   0  0
   -1.8586   -1.7483    0.0000 C   0  0
   -2.5621   -0.5276    0.0000 C   0  0
    0.9759    2.2966    0.0000 C   0  0
    2.3310    2.4241    0.0000 O   0  0
   -2.5621   -1.3379    0.0000 C   0  0
   -3.2690   -1.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
  9 17  1  0
 10 18  1  1
 10 19  1  6
 14 20  2  0
 15 21  1  0
 18 22  1  0
 18 23  2  0
 20 24  1  0
 24 25  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 21 24  1  0
M  END
> <Source_Id>
C07120
DB00351

> <Synonyms>
Megestrol
Megestrol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Megestrol

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
4529

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.3483   -1.2276    0.0000 C   0  0
    0.3621   -0.8103    0.0000 C   0  0
   -1.0690   -0.8103    0.0000 C   0  0
    0.3621    0.0172    0.0000 C   0  0
    1.0828   -1.2276    0.0000 O   0  0
   -1.0690    0.0172    0.0000 C   0  0
    1.0759   -0.4000    0.0000 O   0  0
    1.0793    0.4310    0.0000 O   0  0
   -0.3517    0.4276    0.0000 C   0  0
   -0.3483    1.2586    0.0000 C   0  0
   -1.1483    0.6483    0.0000 O   0  0
    0.3690    1.6759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C07123

> <Synonyms>
2-Hydroxy-6-oxo-octa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-octa-2,4-dienoate

> <Canonical_Smiles>
CCC(=O)\C=C/C=C(/O)\C(=O)O

> <MMDid>
4530

> <Molecular_Formula>
C8H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.05791

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   27.5500  -18.1798    0.0000 C   0  0
   28.7608  -18.8788    0.0000 C   0  0
   29.9717  -18.1798    0.0000 C   0  0  2  0  0  0
   31.1825  -18.8788    0.0000 N   0  0
   32.3933  -18.1798    0.0000 C   0  0
   33.6042  -18.8788    0.0000 C   0  0
   34.8149  -18.1798    0.0000 O   0  0
   36.0257  -18.8788    0.0000 C   0  0
   37.2366  -18.1798    0.0000 C   0  0
   27.5500  -16.7816    0.0000 C   0  0
   26.3393  -16.0826    0.0000 C   0  0
   25.1284  -16.7816    0.0000 C   0  0
   25.1284  -18.1798    0.0000 C   0  0
   26.3393  -18.8788    0.0000 C   0  0
   29.9717  -16.7818    0.0000 C   0  0
   36.0257  -20.2770    0.0000 C   0  0
   37.2366  -20.9761    0.0000 C   0  0
   38.4474  -20.2770    0.0000 C   0  0
   38.4474  -18.8788    0.0000 C   0  0
   34.8022  -20.9835    0.0000 O   0  0
   23.8989  -16.0716    0.0000 O   0  0
   22.6953  -16.7664    0.0000 C   0  0
   26.3393  -14.6847    0.0000 S   0  0
   24.9412  -14.6847    0.0000 O   0  0
   26.3393  -13.2857    0.0000 N   0  0
   27.7383  -14.6847    0.0000 O   0  0
   33.5844  -20.2385    0.0000 C   0  0
   32.3603  -20.9044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1 14  1  0
  3 15  1  1
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  9  2  0
 16 20  1  0
 12 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  2  0
 20 27  1  0
 27 28  1  0
M  END
> <Source_Id>
C07124
DB00706

> <Synonyms>
Tamsulosin
Tamsulosin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tamsulosin

> <Canonical_Smiles>
CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)S(=O)(=O)N

> <MMDid>
4531

> <Molecular_Formula>
C20H28N2O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.171894

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   25.0839  -18.2999    0.0000 C   0  0
   25.0839  -19.7041    0.0000 C   0  0
   26.2958  -17.6066    0.0000 C   0  0
   23.8778  -17.6066    0.0000 C   0  0
   26.2899  -20.4089    0.0000 C   0  0
   23.8778  -20.4089    0.0000 C   0  0
   27.5075  -18.3115    0.0000 C   0  0
   26.3015  -16.2084    0.0000 O   0  0
   22.6603  -18.2999    0.0000 C   0  0
   27.5018  -19.7098    0.0000 C   0  0
   26.3541  -21.8130    0.0000 O   0  0
   22.6603  -19.7041    0.0000 C   0  0
   28.7252  -17.6183    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C07126
MENADIOL

> <Synonyms>
Menadiol
menadiol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Menadiol

> <Canonical_Smiles>
Cc1cc(O)c2ccccc2c1O

> <MMDid>
4532

> <Molecular_Formula>
C11H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.06808

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   35.0000  -18.9000    0.0000 C   0  0
   35.0000  -17.5000    0.0000 C   0  0
   36.1900  -19.6000    0.0000 C   0  0
   33.8100  -19.6000    0.0000 C   0  0
   33.8100  -16.8000    0.0000 N   0  0
   36.1900  -16.8000    0.0000 C   0  0
   37.4500  -18.9000    0.0000 C   0  0
   32.5500  -18.9000    0.0000 N   0  0
   33.8100  -21.0000    0.0000 N   0  0
   32.5500  -17.5000    0.0000 C   0  0
   37.4500  -17.5000    0.0000 C   0  0
   38.6400  -19.6000    0.0000 O   0  0
   31.3600  -16.8000    0.0000 N   0  0
   38.6400  -16.8000    0.0000 O   0  0
   39.8300  -18.9000    0.0000 C   0  0
   31.3600  -15.4000    0.0000 C   0  0
   30.1700  -17.5000    0.0000 C   0  0
   39.8300  -17.5000    0.0000 C   0  0
   30.1700  -14.7000    0.0000 C   0  0
   28.9100  -16.8000    0.0000 C   0  0
   28.9100  -15.4000    0.0000 N   0  0
   27.7200  -14.7000    0.0000 C   0  0
   26.5300  -15.4000    0.0000 C   0  0
   27.7200  -13.3000    0.0000 O   0  0
   26.5300  -16.8000    0.0000 C   0  0
   25.2000  -14.9800    0.0000 O   0  0
   24.3600  -16.1000    0.0000 C   0  0
   25.2000  -17.2200    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
  7 11  1  0
  8 10  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 25 28  1  0
M  END
> <Source_Id>
C07127
DB01162

> <Synonyms>
Terazosin
 Terazosine
Terazosin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Terazosin

> <Canonical_Smiles>
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4

> <MMDid>
4533

> <Molecular_Formula>
C19H25N5O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.190655

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   23.1000  -14.2800    0.0000 C   0  0
   23.1000  -15.6800    0.0000 C   0  0
   24.2900  -16.3800    0.0000 C   0  0
   25.4800  -15.6800    0.0000 C   0  0
   25.4800  -14.2800    0.0000 C   0  0
   24.2900  -13.5800    0.0000 C   0  0
   21.8400  -16.3800    0.0000 C   0  0
   20.6500  -15.7500    0.0000 C   0  0
   19.4600  -16.4500    0.0000 C   0  0
   19.4600  -17.8500    0.0000 N   0  0
   20.6500  -18.4800    0.0000 C   0  0
   21.8400  -17.7800    0.0000 C   0  0
   18.2000  -18.5500    0.0000 C   0  0
   22.5400  -17.6400    0.0000 C   0  0
   24.0100  -17.6400    0.0000 O   0  0
   21.8400  -18.8300    0.0000 O   0  0
   24.6400  -18.8300    0.0000 C   0  0
   26.1100  -18.8300    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C07128
DB00454

> <Synonyms>
Meperidine
 Pethidine
Meperidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Meperidine

> <Canonical_Smiles>
CCOC(=O)C1(CCN(C)CC1)c2ccccc2

> <MMDid>
4534

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   27.3097   -8.3437    0.0000 C   0  0
   28.4957   -9.0414    0.0000 C   0  0
   27.3097   -6.9484    0.0000 C   0  0
   26.1237   -9.0414    0.0000 C   0  0
   29.7515   -8.3437    0.0000 C   0  0
   28.4955  -10.4367    0.0000 O   0  0
   26.1237   -6.2507    0.0000 C   0  0
   24.8679   -8.3437    0.0000 C   0  0
   30.9375   -9.0414    0.0000 N   0  0
   24.8679   -6.9484    0.0000 C   0  0
   26.1237   -4.8554    0.0000 O   0  0
   23.6819   -9.0414    0.0000 O   0  0
   32.1235   -8.3437    0.0000 C   0  0
   33.3793   -9.0414    0.0000 C   0  0
   33.3793   -7.6461    0.0000 C   0  0
   32.1238   -6.9484    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 10  1  0
M  END
> <Source_Id>
C07129
DB00871

> <Synonyms>
Terbutaline
Terbutaline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Terbutaline

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1cc(O)cc(O)c1

> <MMDid>
4535

> <Molecular_Formula>
C12H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.136494

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   24.1848  -17.2082    0.0000 C   0  0
   24.1848  -18.6318    0.0000 C   0  0
   25.3867  -16.5023    0.0000 C   0  0
   22.8837  -16.7764    0.0000 N   0  0
   25.3867  -19.3144    0.0000 N   0  0
   22.8837  -19.0636    0.0000 N   0  0
   26.6061  -17.2374    0.0000 N   0  0
   25.3867  -15.1253    0.0000 O   0  0
   22.0669  -17.9317    0.0000 C   0  0
   26.6061  -18.5794    0.0000 C   0  0
   25.3867  -20.7440    0.0000 C   0  0
   27.8547  -16.5606    0.0000 C   0  0
   27.8547  -19.2794    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
 10 13  2  0
  6  9  2  0
  7 10  1  0
M  END
> <Source_Id>
C07130
HMDB01889
DB00277

> <Synonyms>
Theophylline
 1,3-Dimethylxanthine
Theophylline
Theophylline

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Theophylline

> <Canonical_Smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O

> <MMDid>
4536

> <Molecular_Formula>
C7H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.064726

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   28.6300  -18.9000    0.0000 C   0  0
   29.8200  -18.1300    0.0000 N   0  0
   28.6300  -20.2300    0.0000 C   0  0
   27.3700  -18.1300    0.0000 C   0  0
   31.0100  -18.9000    0.0000 C   0  0
   29.8200  -21.0000    0.0000 S   0  0
   27.3700  -21.0000    0.0000 C   0  0
   26.1800  -18.9000    0.0000 C   0  0
   31.0100  -20.2300    0.0000 C   0  0
   32.2700  -18.1300    0.0000 C   0  0
   26.1800  -20.2300    0.0000 C   0  0
   32.2700  -21.0000    0.0000 C   0  0
   33.4600  -18.9000    0.0000 C   0  0
   33.4600  -20.2300    0.0000 C   0  0
   34.6500  -18.2000    0.0000 S   0  0
   35.9100  -18.9000    0.0000 C   0  0
   37.1000  -18.2000    0.0000 C   0  0
   29.8200  -16.7300    0.0000 C   0  0
   31.0800  -16.0300    0.0000 C   0  0
   32.2700  -16.7300    0.0000 C   0  0
   33.4600  -16.0300    0.0000 N   0  0
   34.6500  -16.6600    0.0000 C   0  0
   35.8400  -15.9600    0.0000 C   0  0
   35.8400  -14.5600    0.0000 N   0  0
   34.6500  -13.9300    0.0000 C   0  0
   33.4600  -14.6300    0.0000 C   0  0
   37.1000  -13.8600    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
  6  9  1  0
  8 11  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 24 27  1  0
M  END
> <Source_Id>
C07132
D02354
DB00372

> <Synonyms>
Thiethylperazine
 Ethylthioperazine
Thiethylperazine (USAN/INN)
Thiethylperazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Thiethylperazine

> <Canonical_Smiles>
CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1

> <MMDid>
4537

> <Molecular_Formula>
C22H29N3S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.180289

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   28.0864  -16.0194    0.0000 C   0  0  2  0  0  0
   28.0864  -17.4078    0.0000 C   0  0
   29.4748  -17.4078    0.0000 N   0  0
   29.4748  -16.0194    0.0000 C   0  0  2  0  0  0
   30.7939  -17.8242    0.0000 C   0  0  2  0  0  0
   31.6267  -16.7136    0.0000 C   0  0
   30.7939  -15.6029    0.0000 S   0  0
   32.5986  -17.6855    0.0000 C   0  0
   32.5986  -15.7417    0.0000 C   0  0
   31.2797  -19.2127    0.0000 C   0  0
   32.6680  -19.2127    0.0000 O   0  0
   30.4466  -20.3235    0.0000 O   0  0
   26.9063  -15.3251    0.0000 N   0  0
   25.7261  -16.0194    0.0000 C   0  0
   26.9063  -18.1020    0.0000 O   0  0
   25.7261  -17.4078    0.0000 O   0  0
   24.4766  -15.3251    0.0000 C   0  0
   23.2622  -16.0532    0.0000 C   0  0
   24.5230  -13.8977    0.0000 C   0  0
   22.0180  -15.3620    0.0000 O   0  0
   23.2156  -17.4595    0.0000 O   0  0
   25.6609  -13.0417    0.0000 C   0  0
   25.1984  -11.6950    0.0000 C   0  0
   23.7747  -11.7187    0.0000 S   0  0
   23.3572  -13.0800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 19 25  2  0
M  END
> <Source_Id>
C07139

> <Synonyms>
Ticarcillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ticarcillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4538

> <Molecular_Formula>
C15H16N2O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.04498

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   19.0400  -17.2200    0.0000 C   0  0
   19.0400  -18.6200    0.0000 C   0  0
   20.2524  -19.3200    0.0000 C   0  0
   21.4649  -18.6200    0.0000 C   0  0
   21.4649  -17.2200    0.0000 C   0  0
   20.2524  -16.5200    0.0000 C   0  0
   22.6773  -19.3200    0.0000 C   0  0
   23.8897  -18.6200    0.0000 N   0  0
   23.8897  -17.2200    0.0000 C   0  0
   22.6773  -16.5200    0.0000 Cl  0  0
   25.1022  -19.3200    0.0000 C   0  0
   26.3146  -18.6200    0.0000 C   0  0
   26.3146  -17.2200    0.0000 C   0  0
   25.1022  -16.5200    0.0000 C   0  0
   27.6461  -19.0526    0.0000 C   0  0
   28.4690  -17.9200    0.0000 C   0  0
   27.6461  -16.7874    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  1  0
M  END
> <Source_Id>
C07140
DB00208

> <Synonyms>
Ticlopidine
Ticlopidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ticlopidine

> <Canonical_Smiles>
Clc1ccccc1CN2CCc3sccc3C2

> <MMDid>
4539

> <Molecular_Formula>
C14H14ClNS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.05354771

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    7.1400   -9.9400    0.0000 C   0  0
    8.5400   -9.9400    0.0000 C   0  0
    8.9726   -8.6085    0.0000 N   0  0
    7.8400   -7.7856    0.0000 S   0  0
    6.7074   -8.6085    0.0000 N   0  0
    6.3171  -11.0726    0.0000 N   0  0
    9.3629  -11.0726    0.0000 O   0  0
   10.7734  -11.0645    0.0000 C   0  0
   11.4801  -12.2724    0.0000 C   0  0  2  0  0  0
    4.9171  -11.0726    0.0000 C   0  0
    4.2171  -12.2851    0.0000 C   0  0
    4.9171  -13.4975    0.0000 O   0  0
    6.3171  -13.4975    0.0000 C   0  0
    7.0171  -12.2851    0.0000 C   0  0
   12.8799  -12.2643    0.0000 C   0  0
   13.5807  -13.4620    0.0000 N   0  0
   14.9799  -13.4539    0.0000 C   0  0
   10.7966  -13.4719    0.0000 O   0  0
   16.3799  -13.4539    0.0000 C   0  0
   14.9758  -12.0400    0.0000 C   0  0
   14.9840  -14.8400    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  6
 17 19  1  0
 17 20  1  0
 17 21  1  0
M  END
> <Source_Id>
C07141
DB00373

> <Synonyms>
Timolol
Timolol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Timolol

> <Canonical_Smiles>
CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2

> <MMDid>
4540

> <Molecular_Formula>
C13H24N4O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.156912

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   26.1204  -17.9085    0.0000 C   0  0
   24.9090  -17.2156    0.0000 N   0  0
   26.1145  -19.3179    0.0000 C   0  0
   27.3317  -17.2213    0.0000 C   0  0
   23.6978  -17.9028    0.0000 C   0  0
   27.3317  -20.0226    0.0000 C   0  0
   24.8974  -20.0167    0.0000 C   0  0
   28.5372  -17.9144    0.0000 C   0  0
   27.2676  -15.8121    0.0000 C   0  0
   22.4863  -17.2039    0.0000 C   0  0
   23.7618  -19.3005    0.0000 O   0  0
   28.5431  -19.3179    0.0000 C   0  0
   21.2751  -17.8969    0.0000 C   0  0
   22.4863  -15.8005    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
 10 13  1  0
 10 14  1  0
  8 12  2  0
M  END
> <Source_Id>
C07142
DB01056

> <Synonyms>
Tocainide
Tocainide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tocainide

> <Canonical_Smiles>
CC(N)C(=O)Nc1c(C)cccc1C

> <MMDid>
4541

> <Molecular_Formula>
C11H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.126263

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   22.1142  -18.5674    0.0000 C   0  0
   23.3450  -17.8966    0.0000 N   0  0
   22.0851  -19.9671    0.0000 C   0  0
   20.9128  -17.8442    0.0000 C   0  0
   24.5349  -18.6256    0.0000 C   0  0
   23.3040  -16.4967    0.0000 C   0  0
   23.2749  -20.6904    0.0000 S   0  0
   20.8602  -20.6437    0.0000 C   0  0
   19.6820  -18.5265    0.0000 C   0  0
   24.4999  -20.0255    0.0000 C   0  0
   25.7655  -17.9549    0.0000 C   0  0
   24.5407  -15.8260    0.0000 C   0  0
   19.6587  -19.9323    0.0000 C   0  0
   25.6897  -20.7488    0.0000 C   0  0
   26.9495  -18.6899    0.0000 C   0  0
   24.5698  -14.4203    0.0000 C   0  0
   26.9847  -20.0839    0.0000 C   0  0
   23.3741  -13.6970    0.0000 C   0  0
   25.8005  -13.7553    0.0000 N   0  0
   23.4033  -12.2973    0.0000 C   0  0
   25.8355  -12.3497    0.0000 C   0  0
   24.6398  -11.6264    0.0000 C   0  0
   28.1646  -17.9938    0.0000 S   0  0
   29.3546  -18.6863    0.0000 C   0  0
   28.1400  -16.5900    0.0000 O   0  0
   27.0310  -14.5095    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  7 10  1  0
  9 13  1  0
 15 17  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  2  0
 19 26  1  0
M  END
> <Source_Id>
C07143
D02671
DB00933

> <Synonyms>
Mesoridazine
Mesoridazine (USAN/INN)
 Lidanar (TN)
Mesoridazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mesoridazine

> <Canonical_Smiles>
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C

> <MMDid>
4542

> <Molecular_Formula>
C21H26N2OS2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.148655

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   24.4609  -19.7394    0.0000 C   0  0
   23.2500  -20.4438    0.0000 C   0  0
   24.4609  -18.3423    0.0000 C   0  0
   25.6716  -20.4438    0.0000 C   0  0
   22.0335  -19.7394    0.0000 C   0  0
   23.2500  -17.6437    0.0000 C   0  0
   26.8882  -19.7394    0.0000 C   0  0
   25.6775  -21.8408    0.0000 O   0  0
   22.0335  -18.3423    0.0000 C   0  0
   20.8286  -20.4438    0.0000 O   0  0
   23.2500  -16.2409    0.0000 O   0  0
   28.0991  -20.4379    0.0000 N   0  0
   29.3098  -19.7336    0.0000 C   0  0
   30.5206  -20.4379    0.0000 C   0  0
   29.3098  -18.3366    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  9  1  0
M  END
> <Source_Id>
C07144
DB00816

> <Synonyms>
Metaproterenol
 Orciprenaline
Orciprenaline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Metaproterenol

> <Canonical_Smiles>
CC(C)NCC(O)c1cc(O)cc(O)c1

> <MMDid>
4543

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   15.4006  -11.8707    0.0000 C   0  0
   14.1932  -11.1767    0.0000 C   0  0
   15.4006  -13.2765    0.0000 C   0  0
   16.6137  -11.1767    0.0000 C   0  0  2  0  0  0
   12.9742  -11.8707    0.0000 C   0  0
   14.1932  -13.9822    0.0000 C   0  0
   16.6137   -9.7711    0.0000 C   0  0  2  0  0  0
   17.8268  -11.8707    0.0000 O   0  0
   12.9742  -13.2765    0.0000 C   0  0
   11.7609  -11.1767    0.0000 O   0  0
   15.4006   -9.0653    0.0000 C   0  0
   17.8268   -9.0653    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  1  1  6
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  1  6
  6  9  1  0
M  END
> <Source_Id>
C07146
DB00610

> <Synonyms>
Metaraminol
Metaraminol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Metaraminol

> <Canonical_Smiles>
C[C@H](N)[C@H](O)c1cccc(O)c1

> <MMDid>
4544

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   26.0674  -17.2502    0.0000 C   0  0
   24.8622  -16.5399    0.0000 C   0  0
   26.0557  -18.6591    0.0000 C   0  0
   27.2900  -16.5691    0.0000 C   0  0
   23.6454  -17.2211    0.0000 C   0  0
   27.2609  -19.3635    0.0000 C   0  0
   28.4951  -17.2851    0.0000 C   0  0
   22.3762  -16.6331    0.0000 N   0  0
   23.4882  -18.6009    0.0000 N   0  0
   28.4835  -18.6765    0.0000 C   0  0
   21.4213  -17.6694    0.0000 C   0  0
   22.1142  -18.8920    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  7 10  2  0
 11 12  1  0
M  END
> <Source_Id>
C07147
DB00797

> <Synonyms>
Tolazoline
 4,5-Dihydro-2-(phenylmethyl)-1H-imidazole
Tolazoline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tolazoline

> <Canonical_Smiles>
C(C1=NCCN1)c2ccccc2

> <MMDid>
4545

> <Molecular_Formula>
C10H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.100048

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   33.3200  -19.6700    0.0000 C   0  0
   34.4400  -18.9700    0.0000 S   0  0
   32.0600  -19.0400    0.0000 C   0  0
   33.3200  -21.0700    0.0000 C   0  0
   35.9800  -19.7400    0.0000 N   0  0
   35.2800  -17.7800    0.0000 O   0  0
   33.4600  -17.7100    0.0000 O   0  0
   30.8700  -19.6700    0.0000 C   0  0
   32.1300  -21.7700    0.0000 C   0  0
   37.1000  -19.0400    0.0000 C   0  0
   30.8700  -21.0700    0.0000 C   0  0
   38.3600  -19.6700    0.0000 N   0  0
   37.1000  -17.6400    0.0000 O   0  0
   29.6800  -21.7700    0.0000 C   0  0
   39.4800  -18.9700    0.0000 C   0  0
   40.6700  -19.6000    0.0000 C   0  0
   41.7900  -18.9000    0.0000 C   0  0
   42.9100  -19.5300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 11  2  0
M  END
> <Source_Id>
C07148
DB01124

> <Synonyms>
Tolbutamide
Tolbutamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tolbutamide

> <Canonical_Smiles>
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1

> <MMDid>
4546

> <Molecular_Formula>
C12H18N2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.103814

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.2600  -21.6300    0.0000 C   0  0
   20.9300  -21.0700    0.0000 C   0  0
   23.3100  -20.7900    0.0000 N   0  0
   22.7500  -22.9600    0.0000 C   0  0
   19.7400  -21.7000    0.0000 C   0  0
   20.9300  -19.6000    0.0000 O   0  0
   24.5000  -21.6300    0.0000 C   0  0
   23.3100  -19.4600    0.0000 C   0  0
   24.0800  -22.9600    0.0000 C   0  0
   18.5500  -21.0700    0.0000 C   0  0
   19.7400  -23.1000    0.0000 C   0  0
   25.8300  -21.0000    0.0000 C   0  0
   17.3600  -21.7700    0.0000 C   0  0
   18.5500  -23.8000    0.0000 C   0  0
   26.8800  -21.7000    0.0000 C   0  0
   17.3600  -23.1000    0.0000 C   0  0
   28.3500  -21.0700    0.0000 O   0  0
   26.8800  -23.1000    0.0000 O   0  0
   16.1700  -23.8700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
  7  9  2  0
 14 16  2  0
M  END
> <Source_Id>
C07149
D02355
DB00500

> <Synonyms>
Tolmetin
Tolmetin (USAN/INN)
Tolmetin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tolmetin

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C

> <MMDid>
4547

> <Molecular_Formula>
C15H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.105194

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   26.2960  -19.4016    0.0000 C   0  0
   25.0898  -18.7081    0.0000 N   0  0
   27.5139  -18.7081    0.0000 N   0  0
   26.2960  -20.8058    0.0000 N   0  0
   23.8721  -19.4016    0.0000 C   0  0
   28.7260  -19.4016    0.0000 C   0  0
   27.5139  -17.3038    0.0000 C   0  0
   22.6600  -18.7081    0.0000 N   0  0
   23.8721  -20.8058    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C07151
HMDB01921
D04966

> <Synonyms>
Metformin
1,1-Dimethylbiguanide
Metformin (USAN/INN)

> <Source>
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Metformin

> <Canonical_Smiles>
CN(C)C(=N)NC(=N)N

> <MMDid>
4548

> <Molecular_Formula>
C4H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.101445

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   23.1490  -18.5978    0.0000 C   0  0  2  0  0  0
   24.3600  -19.3056    0.0000 C   0  0
   23.1550  -17.2055    0.0000 C   0  0  2  0  0  0
   21.9323  -19.2998    0.0000 C   0  0
   23.1550  -19.9959    0.0000 O   0  0
   25.5710  -18.6095    0.0000 C   0  0
   24.3542  -20.7096    0.0000 C   0  0
   21.9381  -16.5035    0.0000 C   0  0
   24.3658  -16.5035    0.0000 C   0  0
   20.7271  -18.6036    0.0000 C   0  0
   26.7760  -19.3116    0.0000 C   0  0
   25.5650  -21.4117    0.0000 C   0  0
   20.7213  -17.2055    0.0000 C   0  0
   24.3658  -15.1054    0.0000 N   0  0
   26.7819  -20.7156    0.0000 C   0  0
   27.9929  -18.6095    0.0000 O   0  0
   25.5767  -14.4034    0.0000 C   0  0
   23.1550  -14.4034    0.0000 C   0  0
   29.2039  -19.3116    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 11 15  2  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 16 19  1  0
 10 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C07153
DB00193

> <Synonyms>
Tramadol
Tramadol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tramadol

> <Canonical_Smiles>
COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C

> <MMDid>
4549

> <Molecular_Formula>
C16H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.188529

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   25.4752  -17.1317    0.0000 C   0  0
   24.2782  -17.8382    0.0000 C   0  0
   26.8765  -17.1317    0.0000 C   0  0  1  0  0  0
   26.1759  -15.9171    0.0000 C   0  0
   23.0635  -17.1317    0.0000 C   0  0
   24.2782  -19.2280    0.0000 C   0  0
   28.0969  -17.8382    0.0000 N   0  0
   21.8490  -17.8382    0.0000 C   0  0
   23.0635  -19.9287    0.0000 C   0  0
   21.8490  -19.2280    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  5  8  1  0
  6  9  2  0
  8 10  2  0
  3  4  1  0
  9 10  1  0
M  END
> <Source_Id>
C07155
DB00752

> <Synonyms>
Tranylcypromine
Tranylcypromine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tranylcypromine

> <Canonical_Smiles>
N[C@@H]1CC1c2ccccc2

> <MMDid>
4550

> <Molecular_Formula>
C9H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.089149

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   29.7538  -17.1384    0.0000 N   0  0
   30.4601  -15.9359    0.0000 C   0  0
   28.3819  -16.8582    0.0000 C   0  0
   30.4484  -18.3527    0.0000 C   0  0
   29.5203  -14.8968    0.0000 N   0  0
   31.8554  -15.9417    0.0000 C   0  0
   28.2419  -15.4631    0.0000 N   0  0
   27.3487  -17.7981    0.0000 O   0  0
   31.8437  -18.3585    0.0000 C   0  0
   32.5383  -17.1560    0.0000 C   0  0
   27.0335  -14.7683    0.0000 C   0  0
   25.8193  -15.4572    0.0000 C   0  0
   24.6050  -14.7566    0.0000 C   0  0
   23.3966  -15.4514    0.0000 N   0  0
   23.3908  -16.8582    0.0000 C   0  0
   22.1765  -14.7566    0.0000 C   0  0
   22.1765  -17.5647    0.0000 C   0  0
   20.9623  -15.4514    0.0000 C   0  0
   20.9623  -16.8582    0.0000 N   0  0
   19.7480  -17.5588    0.0000 C   0  0
   19.7480  -18.9598    0.0000 C   0  0
   18.5338  -16.8525    0.0000 C   0  0
   18.5338  -19.6604    0.0000 C   0  0
   17.3196  -17.5588    0.0000 C   0  0
   17.3196  -18.9598    0.0000 C   0  0
   18.5338  -21.0672    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
  5  7  1  0
  9 10  1  0
 18 19  1  0
 24 25  2  0
M  END
> <Source_Id>
C07156
DB00656

> <Synonyms>
Trazodone
Trazodone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trazodone

> <Canonical_Smiles>
Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2

> <MMDid>
4551

> <Molecular_Formula>
C19H22ClN5O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.15128771

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.0931    0.0655    0.0000 C   0  0
   -0.3897    0.7379    0.0000 C   0  0
   -0.3966   -0.6000    0.0000 C   0  0
    0.9207    0.0621    0.0000 C   0  0
   -1.1759    0.4862    0.0000 C   0  0
    0.3172    1.1552    0.0000 C   0  0
   -0.6103    1.5379    0.0000 C   0  0
   -1.1793   -0.3379    0.0000 C   0  0
   -0.1414   -1.3897    0.0000 O   0  0
    1.3310   -0.6586    0.0000 C   0  0
   -1.8414    0.9759    0.0000 C   0  0
    0.9138   -1.3759    0.0000 O   0  0
    2.1586   -0.6621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
 10 12  1  0
 10 13  2  0
  5  8  2  0
M  END
> <Source_Id>
C07159
CPD-866

> <Synonyms>
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate
 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid
2-oxo-delta3-4,5,5-trimethylcyclopentenylacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate

> <Canonical_Smiles>
CC1=CC(=O)C(CC(=O)O)C1(C)C

> <MMDid>
4552

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910582D

 60 63  0  0  1  0            999 V2000
   -0.3759    1.7483    0.0000 N   0  0
   -1.0310    1.5379    0.0000 C   0  0  1  0  0  0
    0.8069    1.7483    0.0000 C   0  0
   -0.3759    2.4379    0.0000 C   0  0
   -1.2448    0.8897    0.0000 C   0  0  1  0  0  0
   -1.5862    1.9448    0.0000 O   0  0
    0.8103    2.4379    0.0000 C   0  0
    1.4000    1.4069    0.0000 N   0  0
    0.2172    2.7793    0.0000 N   0  0
   -1.9276    0.8897    0.0000 C   0  0  1  0  0  0
   -0.8379    0.3345    0.0000 O   0  0
   -2.1414    1.5379    0.0000 C   0  0  1  0  0  0
    1.4034    2.7759    0.0000 C   0  0
    1.9931    1.7448    0.0000 C   0  0
   -2.2828    0.3655    0.0000 O   0  0
   -2.7931    1.7517    0.0000 C   0  0
    1.9931    2.4345    0.0000 N   0  0
    1.4069    3.4586    0.0000 N   0  0
   -3.1862    0.3655    0.0000 P   0  0
   -3.7793    1.2414    0.0000 O   0  0
   -3.9034    0.3655    0.0000 O   0  0
   -3.1862    1.1655    0.0000 O   0  0
   -3.1862   -0.3207    0.0000 O   0  0
   -4.4655    1.2414    0.0000 P   0  0
   -4.4517   -0.1379    0.0000 O   0  0
   -4.4690    1.9276    0.0000 O   0  0
   -5.1483    1.2448    0.0000 O   0  0
   -4.4724   -1.3759    0.0000 P   0  0
   -3.7828   -1.3759    0.0000 O   0  0
   -4.4759   -2.0621    0.0000 O   0  0
   -5.1586   -1.3759    0.0000 O   0  0
   -3.1931   -1.0310    0.0000 C   0  0
   -2.6000   -1.3759    0.0000 C   0  0
   -2.0103   -1.0310    0.0000 C   0  0
   -2.6000   -2.0621    0.0000 C   0  0
   -2.6034   -0.6931    0.0000 C   0  0
   -1.4172   -1.3759    0.0000 C   0  0
   -2.0103   -0.3483    0.0000 O   0  0
   -0.8241   -1.0310    0.0000 N   0  0
   -1.4172   -2.0621    0.0000 O   0  0
   -0.2345   -1.3759    0.0000 C   0  0
    0.3552   -1.0310    0.0000 C   0  0
    0.9483   -1.3759    0.0000 C   0  0
    1.5414   -1.0310    0.0000 N   0  0
    0.9483   -2.0621    0.0000 O   0  0
    2.1310   -1.3759    0.0000 C   0  0
    2.7207   -1.0310    0.0000 C   0  0
    3.3069   -1.3690    0.0000 S   0  0
    3.9586   -1.0138    0.0000 C   0  0
    4.5897   -1.3897    0.0000 C   0  0
    3.9655   -0.2828    0.0000 O   0  0
    5.2276   -1.0310    0.0000 C   0  0
    5.8586   -1.3966    0.0000 C   0  0
    5.3793   -0.3207    0.0000 C   0  0
    6.4000   -0.9103    0.0000 C   0  0
    5.4828   -2.0276    0.0000 C   0  0
    6.2172   -2.0276    0.0000 C   0  0
    6.1035   -0.2448    0.0000 C   0  0
    4.8862    0.2276    0.0000 O   0  0
    7.1172   -1.0621    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  1  0
 53 57  1  0
 54 58  1  0
 54 59  2  0
 55 60  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 55 58  2  0
M  END
> <Source_Id>
C07160

> <Synonyms>
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA
 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA

> <Canonical_Smiles>
CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)C1(C)C

> <MMDid>
4553

> <Molecular_Formula>
C31H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
931.198945

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   27.5800  -18.4800    0.0000 C   0  0
   27.5800  -19.8800    0.0000 C   0  0
   28.7700  -20.5800    0.0000 C   0  0
   29.9600  -19.8800    0.0000 C   0  0
   29.9600  -18.4800    0.0000 C   0  0
   28.7700  -17.8500    0.0000 C   0  0
   32.2700  -19.8800    0.0000 C   0  0
   32.2700  -18.4800    0.0000 C   0  0
   31.0800  -17.8500    0.0000 C   0  0
   33.4600  -20.5800    0.0000 C   0  0
   34.6500  -19.8800    0.0000 C   0  0
   34.6500  -18.4800    0.0000 C   0  0
   33.4600  -17.8500    0.0000 C   0  0
   31.0800  -16.4500    0.0000 C   0  0
   32.2700  -15.7500    0.0000 C   0  0
   29.1200  -16.7300    0.0000 C   0  0
   33.4600  -16.4500    0.0000 C   0  0
   32.2700  -14.4200    0.0000 N   0  0
   33.4600  -13.7200    0.0000 C   0  0
   31.0800  -13.7200    0.0000 C   0  0
   29.1200  -15.4000    0.0000 O   0  0
   27.9300  -17.4300    0.0000 C   0  0
   26.8100  -16.7300    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
  9 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 16 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C07163
DB00333

> <Synonyms>
Methadone
Methadone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methadone

> <Canonical_Smiles>
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
4554

> <Molecular_Formula>
C21H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.209264

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   24.4715  -19.7457    0.0000 C   0  0
   25.6841  -20.4510    0.0000 C   0  0
   23.2592  -20.4510    0.0000 C   0  0
   24.4715  -18.3409    0.0000 C   0  0
   26.8964  -19.7516    0.0000 C   0  0  1  0  0  0
   22.0410  -19.7457    0.0000 C   0  0
   23.2592  -17.6474    0.0000 C   0  0
   28.1029  -20.4510    0.0000 N   0  0
   26.8964  -18.3583    0.0000 C   0  0
   22.0410  -18.3409    0.0000 C   0  0
   29.3095  -19.7573    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  6 10  2  0
  8 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C07164
D02291
DB01577

> <Synonyms>
Methamphetamine
Levmetamfetamine (USP/INN)
Methamphetamine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methamphetamine

> <Canonical_Smiles>
CN[C@@H](C)Cc1ccccc1

> <MMDid>
4555

> <Molecular_Formula>
C10H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.120449

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   24.7341  -12.5927    0.0000 C   0  0
   23.5230  -11.8882    0.0000 C   0  0
   22.3116  -12.5927    0.0000 O   0  0
   20.9139  -12.5927    0.0000 P   0  0
   19.5165  -12.5927    0.0000 O   0  0
   20.9082  -13.9963    0.0000 O   0  0
   20.9082  -11.1951    0.0000 O   0  0
   25.9439  -11.8996    0.0000 Cl  0  0
   24.7296  -13.9985    0.0000 Cl  0  0
   25.9443  -13.2986    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
M  END
> <Source_Id>
C07165

> <Synonyms>
Triclofos

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triclofos

> <Canonical_Smiles>
OP(=O)(O)OCC(Cl)(Cl)Cl

> <MMDid>
4556

> <Molecular_Formula>
C2H4Cl3O4P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.89128013

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   31.0261  -17.0909    0.0000 C   0  0
   32.2539  -17.7633    0.0000 C   0  0
   29.8159  -17.7982    0.0000 N   0  0
   33.4581  -17.0558    0.0000 N   0  0
   28.5824  -17.1377    0.0000 C   0  0
   34.6976  -17.7223    0.0000 C   0  0
   27.3781  -17.8450    0.0000 C   0  0
   35.9019  -17.0090    0.0000 C   0  0
   26.1505  -17.1845    0.0000 N   0  0
   37.1354  -17.6814    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07166

> <Synonyms>
Trientine
 Triethylenetetramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trientine

> <Canonical_Smiles>
NCCNCCNCCN

> <MMDid>
4557

> <Molecular_Formula>
C6H18N4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.153146

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   20.9817  -18.6266    0.0000 C   0  0
   22.1898  -17.9320    0.0000 N   0  0
   20.9817  -20.0215    0.0000 C   0  0
   19.7678  -17.9320    0.0000 C   0  0
   23.4154  -18.6500    0.0000 C   0  0
   22.1898  -16.5138    0.0000 C   0  0
   22.1898  -20.7101    0.0000 S   0  0
   19.7678  -20.7101    0.0000 C   0  0
   18.5597  -18.6500    0.0000 C   0  0
   23.4154  -19.9981    0.0000 C   0  0
   24.6294  -17.9496    0.0000 C   0  0
   23.4154  -15.8135    0.0000 C   0  0
   18.5597  -19.9981    0.0000 C   0  0
   24.6294  -20.6985    0.0000 C   0  0
   25.8550  -18.6617    0.0000 C   0  0
   23.4154  -14.4070    0.0000 C   0  0
   25.8550  -19.9864    0.0000 C   0  0
   24.6294  -13.7066    0.0000 N   0  0
   24.6411  -12.3059    0.0000 C   0  0
   25.8376  -14.4070    0.0000 C   0  0
   25.8550  -11.6172    0.0000 C   0  0
   27.0691  -13.6949    0.0000 C   0  0
   27.0691  -12.3292    0.0000 N   0  0
   28.3063  -11.6581    0.0000 C   0  0
   27.0375  -17.9815    0.0000 C   0  0
   28.2100  -17.2900    0.0000 F   0  0
   27.7200  -19.1800    0.0000 F   0  0
   26.3200  -16.8000    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  7 10  1  0
  9 13  1  0
 15 17  1  0
 22 23  1  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <Source_Id>
C07168
CPD-7051
DB00831

> <Synonyms>
Trifluoperazine
trifluoperazine
Trifluoperazine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Trifluoperazine

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
4558

> <Molecular_Formula>
C21H24F3N3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.1643026

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   25.2140  -24.0607    0.0000 C   0  0
   26.4295  -23.3605    0.0000 C   0  0
   26.4421  -21.9771    0.0000 C   0  0
   25.2042  -21.2333    0.0000 C   0  0
   23.9886  -21.9335    0.0000 C   0  0
   24.0110  -23.3776    0.0000 C   0  0
   24.0138  -19.1668    0.0000 C   0  0
   22.7983  -19.8670    0.0000 C   0  0
   22.7857  -21.2504    0.0000 C   0  0
   23.9914  -17.7227    0.0000 C   0  0
   22.7884  -17.0396    0.0000 C   0  0
   21.5729  -17.7398    0.0000 C   0  0
   21.5603  -19.1232    0.0000 C   0  0
   21.5701  -21.9506    0.0000 C   0  0
   20.3672  -21.2675    0.0000 C   0  0
   19.1516  -21.9677    0.0000 N   0  0
   17.9487  -21.2846    0.0000 C   0  0
   16.7331  -21.9848    0.0000 C   0  0
   16.7205  -23.3681    0.0000 C   0  0
   17.9235  -24.0512    0.0000 C   0  0
   19.1390  -23.3510    0.0000 C   0  0
   23.9981  -20.5504    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
  9 22  1  0
M  END
> <Source_Id>
C07171
DB00376

> <Synonyms>
Trihexyphenidyl
Trihexyphenidyl

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trihexyphenidyl

> <Canonical_Smiles>
OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3

> <MMDid>
4559

> <Molecular_Formula>
C20H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.240564

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   23.6882  -20.0679    0.0000 C   0  0
   24.8977  -19.3725    0.0000 N   0  0
   23.6882  -21.4527    0.0000 C   0  0
   22.4844  -19.3725    0.0000 C   0  0
   26.1130  -20.0679    0.0000 C   0  0
   24.8977  -17.9467    0.0000 C   0  0
   24.8977  -22.1656    0.0000 S   0  0
   22.4844  -22.1481    0.0000 C   0  0
   21.2750  -20.0854    0.0000 C   0  0
   26.1130  -21.4703    0.0000 C   0  0
   27.3342  -19.3725    0.0000 C   0  0
   26.1130  -17.2456    0.0000 C   0  0
   21.2750  -21.4527    0.0000 C   0  0
   27.3342  -22.1656    0.0000 C   0  0
   28.5497  -20.0679    0.0000 C   0  0
   26.1130  -15.8434    0.0000 C   0  0
   27.3342  -17.9644    0.0000 C   0  0
   28.5497  -21.4527    0.0000 C   0  0
   27.3342  -15.1539    0.0000 N   0  0
   28.5497  -15.8666    0.0000 C   0  0
   27.3342  -13.7515    0.0000 C   0  0
 12 16  1  0
 12 17  1  0
 14 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
  7 10  1  0
  9 13  1  0
 15 18  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 10 14  1  0
 11 15  2  0
M  END
> <Source_Id>
C07172
D07125
DB01246

> <Synonyms>
Trimeprazine
 Methylpromazine
 Alimemazine
Alimemazine (INN)
 Trimeprazine (BAN)
 Repeltin (TN)
Trimeprazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Trimeprazine

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2Sc3ccccc13

> <MMDid>
4560

> <Molecular_Formula>
C18H22N2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.150369

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
   23.2002  -16.4076    0.0000 C   0  0
   23.9602  -15.2325    0.0000 C   0  0
   21.8438  -16.0453    0.0000 C   0  0
   24.0772  -17.4950    0.0000 N   0  0
   25.3808  -15.6009    0.0000 N   0  0
   23.0774  -14.1452    0.0000 C   0  0
   21.8438  -14.6362    0.0000 S   0  3
   20.5285  -16.5422    0.0000 C   0  0
   25.3809  -16.9981    0.0000 C   0  0
   24.0596  -18.8924    0.0000 C   0  0
   26.5268  -14.9051    0.0000 C   0  0
   20.4173  -14.2679    0.0000 C   0  0
   19.6457  -15.4488    0.0000 C   0  0
   26.5560  -17.7582    0.0000 O   0  0
   25.2640  -19.6057    0.0000 C   0  0
   27.7370  -15.6067    0.0000 C   0  0
   25.2464  -20.9970    0.0000 C   0  0
   26.4800  -18.9099    0.0000 C   0  0
   27.7370  -17.0040    0.0000 C   0  0
   28.9472  -14.9110    0.0000 C   0  0
   26.4509  -21.7103    0.0000 C   0  0
   27.6845  -19.6232    0.0000 C   0  0
   28.9472  -17.7056    0.0000 C   0  0
   30.1574  -15.6067    0.0000 C   0  0
   27.6728  -21.0204    0.0000 C   0  0
   30.1574  -17.0040    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  2  0
 21 25  2  0
 23 26  2  0
  5  9  1  0
  6  7  1  0
 12 13  1  0
 22 25  1  0
 24 26  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C07174
DB01116

> <Synonyms>
Trimethaphan
Trimethaphan

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trimethaphan

> <Canonical_Smiles>
O=C1N(Cc2ccccc2)C3C[S+]4CCCC4C3N1Cc5ccccc5

> <MMDid>
4561

> <Molecular_Formula>
C22H25N2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
365.169308

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   27.8600  -19.8100    0.0000 C   0  0
   27.8600  -18.3400    0.0000 C   0  0
   29.0500  -17.6400    0.0000 C   0  0
   30.3800  -18.3400    0.0000 C   0  0
   30.3800  -19.8100    0.0000 C   0  0
   29.0500  -20.5100    0.0000 C   0  0
   31.5700  -17.6400    0.0000 N   0  0
   32.7600  -18.3400    0.0000 C   0  0
   32.7600  -19.8100    0.0000 C   0  0
   31.5700  -20.5100    0.0000 S   0  0
   34.0200  -17.6400    0.0000 C   0  0
   35.2100  -18.3400    0.0000 C   0  0
   35.2100  -19.8100    0.0000 C   0  0
   34.0200  -20.5100    0.0000 C   0  0
   31.5700  -16.2400    0.0000 C   0  0
   32.7600  -15.5400    0.0000 C   0  0
   34.0900  -16.0300    0.0000 C   0  0
   34.8600  -14.9100    0.0000 N   0  0
   34.0900  -13.7900    0.0000 C   0  0
   32.7600  -14.2100    0.0000 C   0  0
   36.3300  -14.9100    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C07175
D04979
DB00902

> <Synonyms>
Methdilazine
Methdilazine (INN)
 Tacaryl (TN)
Methdilazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methdilazine

> <Canonical_Smiles>
CN1CCC(CN2c3ccccc3Sc4ccccc24)C1

> <MMDid>
4562

> <Molecular_Formula>
C18H20N2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.134719

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   26.9117  -15.5512    0.0000 C   0  0  2  0  0  0
   26.9117  -16.9469    0.0000 C   0  0
   28.3074  -16.9469    0.0000 N   0  0
   28.3074  -15.5512    0.0000 C   0  0  2  0  0  0
   29.6334  -17.3656    0.0000 C   0  0  2  0  0  0
   30.4709  -16.2490    0.0000 C   0  0
   29.6334  -15.1324    0.0000 S   0  0
   31.4479  -17.2261    0.0000 C   0  0
   31.4479  -15.2720    0.0000 C   0  0
   30.1219  -18.7615    0.0000 C   0  0
   31.5177  -18.7615    0.0000 O   0  0
   29.2845  -19.8781    0.0000 O   0  0
   25.7253  -14.8533    0.0000 N   0  0
   24.5388  -15.5512    0.0000 C   0  0
   25.7253  -17.6448    0.0000 O   0  0
   24.5388  -16.9469    0.0000 O   0  0
   23.2826  -14.8533    0.0000 C   0  0
   23.2826  -13.4468    0.0000 C   0  0
   22.0646  -12.7435    0.0000 C   0  0
   20.8465  -13.4468    0.0000 C   0  0
   20.8465  -14.8533    0.0000 C   0  0
   22.0646  -15.5565    0.0000 C   0  0
   24.4834  -12.7536    0.0000 O   0  0
   24.4834  -11.3471    0.0000 C   0  0
   22.0645  -16.9778    0.0000 O   0  0
   20.8526  -17.6775    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 18 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C07177
DB01603

> <Synonyms>
Methicillin
Meticillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methicillin

> <Canonical_Smiles>
COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O

> <MMDid>
4563

> <Molecular_Formula>
C17H20N2O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.104209

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   17.9200  -17.1500    0.0000 C   0  0
   17.9200  -15.8200    0.0000 C   0  0
   16.7300  -17.8500    0.0000 C   0  0
   19.1100  -17.8500    0.0000 C   0  0
   16.6600  -15.1200    0.0000 C   0  0
   15.4700  -17.2200    0.0000 C   0  0
   20.3000  -17.1500    0.0000 N   0  0
   19.1100  -19.2500    0.0000 O   0  0
   15.4700  -15.8200    0.0000 C   0  0
   16.6600  -13.7200    0.0000 O   0  0
   14.2800  -17.9200    0.0000 O   0  0
   21.5600  -17.8500    0.0000 C   0  0
   14.2800  -15.1200    0.0000 O   0  0
   15.4700  -13.0200    0.0000 C   0  0
   22.7500  -17.1500    0.0000 C   0  0
   13.0200  -15.8200    0.0000 C   0  0
   23.9400  -17.8500    0.0000 C   0  0
   22.7500  -15.7500    0.0000 C   0  0
   25.1300  -17.1500    0.0000 C   0  0
   23.9400  -15.0500    0.0000 C   0  0
   25.1300  -15.7500    0.0000 C   0  0
   26.3900  -15.0500    0.0000 O   0  0
   27.5800  -15.7500    0.0000 C   0  0
   28.8400  -15.0500    0.0000 C   0  0
   30.0300  -15.7500    0.0000 N   0  0
   30.0300  -17.1500    0.0000 C   0  0
   31.2900  -15.0500    0.0000 C   0  0
   13.0619  -17.2299    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  6  9  1  0
 20 21  1  0
 11 28  1  0
M  END
> <Source_Id>
C07178
DB00662

> <Synonyms>
Trimethobenzamide
Trimethobenzamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trimethobenzamide

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <MMDid>
4564

> <Molecular_Formula>
C21H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.199823

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.6700  -11.7600    0.0000 C   0  0
    5.6700  -13.1600    0.0000 C   0  0
    6.8824  -13.8600    0.0000 C   0  0
    8.0949  -13.1600    0.0000 C   0  0
    8.0949  -11.7600    0.0000 C   0  0
    6.8824  -11.0600    0.0000 C   0  0
    9.3073  -13.8600    0.0000 N   0  0
   10.5197  -13.1600    0.0000 C   0  0
   10.5197  -11.7600    0.0000 N   0  0
    9.3073  -11.0600    0.0000 C   0  0
    9.3073  -15.2600    0.0000 C   0  0
   10.5197  -15.9600    0.0000 C   0  0
   11.7322  -15.2600    0.0000 C   0  0
   11.7322  -13.8600    0.0000 C   0  0
   11.7173  -11.0685    0.0000 C   0  0
   12.9056  -11.7545    0.0000 C   0  0
   14.0964  -11.0669    0.0000 N   0  0
   15.2860  -11.7537    0.0000 C   0  0
   14.0964   -9.6602    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C07180
DB00792

> <Synonyms>
Tripelennamine
Tripelennamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tripelennamine

> <Canonical_Smiles>
CN(C)CCN(Cc1ccccc1)c2ccccn2

> <MMDid>
4565

> <Molecular_Formula>
C16H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.173547

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   22.2479  -17.1208    0.0000 C   0  0
   21.1023  -16.4602    0.0000 C   0  0
   22.2479  -18.4711    0.0000 C   0  0
   23.3937  -16.4777    0.0000 C   0  0
   22.2890  -15.2910    0.0000 N   0  0
   19.9565  -17.1208    0.0000 O   0  0
   23.3937  -19.1317    0.0000 O   0  0
   24.5570  -17.1383    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
M  END
> <Source_Id>
C07182
TRIS-HYDROCHLORIDE
TRIS
D00396

> <Synonyms>
Tromethamine
 2-Amino-2-(hydroxymethyl)-1,3-propanediol
 Trometamol
Tris-hydrochloride
Tris
Trometamol (JAN/INN)
 Tromethamine (USP)
 THAM (TN)

> <Source>
KEGG_Compound
BioCyc
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Tromethamine

> <Canonical_Smiles>
NC(CO)(CO)CO

> <MMDid>
4566

> <Molecular_Formula>
C4H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.073894

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   26.6772  -19.3888    0.0000 C   0  0
   27.7574  -18.5053    0.0000 C   0  0
   25.4597  -18.6719    0.0000 N   0  0
   26.8340  -20.7931    0.0000 N   0  0
   27.2422  -17.2141    0.0000 N   0  0
   29.0486  -18.9818    0.0000 C   0  0
   25.8478  -17.2727    0.0000 C   0  0
   24.2668  -19.3222    0.0000 C   0  0
   28.1693  -21.3235    0.0000 C   0  0
   29.3036  -20.3959    0.0000 N   0  0
   30.1288  -18.0984    0.0000 O   0  0
   23.0108  -18.6942    0.0000 O   0  0
   28.3802  -22.6835    0.0000 N   0  0
   21.8246  -19.3222    0.0000 C   0  0
   20.6384  -18.6244    0.0000 C   0  0
   19.3824  -19.3222    0.0000 O   0  0
   18.1962  -18.6244    0.0000 C   0  0
   17.0100  -19.3222    0.0000 C   0  0  2  0  0  0
   18.1962  -17.2289    0.0000 O   0  0
   15.7540  -18.6244    0.0000 C   0  0
   17.0100  -20.7177    0.0000 N   0  0
   14.5678  -19.3222    0.0000 C   0  0
   15.7540  -17.2289    0.0000 C   0  0
   34.3847  -18.4849    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  1  1
 20 22  1  0
 20 23  1  0
  5  7  2  0
  9 10  1  0
M  END
> <Source_Id>
C07184

> <Synonyms>
Valacyclovir
 Valacyclovir hydrochloride
 BW 256U87

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valacyclovir

> <Canonical_Smiles>
Cl.CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N

> <MMDid>
4567

> <Molecular_Formula>
C13H21ClN6O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.13128171

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   23.6259  -21.1618    0.0000 C   0  0
   24.8323  -20.4567    0.0000 C   0  0
   23.6259  -22.5665    0.0000 C   0  0
   22.4195  -20.4508    0.0000 C   0  0
   24.8267  -22.0068    0.0000 O   0  0
   24.8264  -19.0579    0.0000 C   0  0
   26.0445  -21.1561    0.0000 C   0  0
   22.4195  -23.2540    0.0000 C   0  0
   21.2074  -21.1618    0.0000 C   0  0
   26.0445  -18.3643    0.0000 C   0  0
   23.6202  -18.3760    0.0000 C   0  0
   27.2568  -20.4508    0.0000 N   0  0
   21.2074  -22.5665    0.0000 C   0  0
   26.0445  -16.9598    0.0000 C   0  0
   23.6085  -16.9774    0.0000 C   0  0
   28.4690  -21.1561    0.0000 C   0  0
   27.2568  -19.0520    0.0000 C   0  0
   24.8264  -16.2605    0.0000 C   0  0
   24.8207  -14.8617    0.0000 O   0  0
   26.0328  -14.1623    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
  9 13  1  0
 15 18  1  0
M  END
> <Source_Id>
C07187
HMDB05016
DB00285

> <Synonyms>
Venlafaxine
Venlafaxine
Venlafaxine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Venlafaxine

> <Canonical_Smiles>
COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2

> <MMDid>
4568

> <Molecular_Formula>
C17H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.204179

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
   21.2610  -18.3478    0.0000 C   0  0
   20.0604  -19.0472    0.0000 C   0  0
   22.4731  -19.0413    0.0000 C   0  0
   21.3019  -16.9957    0.0000 C   0  0
   18.8483  -18.3478    0.0000 C   0  0
   20.0604  -20.4457    0.0000 C   0  0
   23.6853  -18.3419    0.0000 C   0  0
   22.5142  -16.2848    0.0000 C   0  0
   20.0955  -16.2964    0.0000 C   0  0
   17.6362  -19.0472    0.0000 C   0  0
   18.8483  -21.1509    0.0000 C   0  0
   24.8917  -19.0296    0.0000 C   0  0
   17.6362  -20.4457    0.0000 C   0  0
   16.4183  -18.3478    0.0000 O   0  0
   26.1038  -18.3361    0.0000 N   0  0
   16.4183  -21.1509    0.0000 O   0  0
   15.2061  -19.0472    0.0000 C   0  0
   27.3159  -19.0239    0.0000 C   0  0
   26.1038  -16.8851    0.0000 C   0  0
   15.2061  -20.4515    0.0000 C   0  0
   28.5280  -18.3302    0.0000 C   0  0
   29.7284  -19.0180    0.0000 C   0  0
   30.9407  -18.3185    0.0000 C   0  0
   29.7345  -20.4107    0.0000 C   0  0
   32.1471  -19.0122    0.0000 C   0  0
   30.9464  -21.1101    0.0000 C   0  0
   32.1529  -20.4049    0.0000 C   0  0
   33.3592  -18.3070    0.0000 O   0  0
   33.3708  -21.1042    0.0000 O   0  0
   34.5772  -19.0005    0.0000 C   0  0
   34.5828  -20.3991    0.0000 C   0  0
   21.2610  -19.7452    0.0000 C   0  0
   21.2610  -21.1427    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 11 13  1  0
 26 27  2  0
  1 32  1  0
 32 33  3  0
M  END
> <Source_Id>
C07188
HMDB01850
D02356
DB00661

> <Synonyms>
Verapamil
Verapamil
Verapamil (USAN/INN)
Verapamil

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Verapamil

> <Canonical_Smiles>
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <MMDid>
4569

> <Molecular_Formula>
C27H38N2O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.283158

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.1414    0.0828    0.0000 C   0  0
    0.1483    0.9103    0.0000 C   0  0
   -0.5759   -0.3310    0.0000 C   0  0
    0.8586   -0.3345    0.0000 C   0  0
   -0.5655    1.3276    0.0000 C   0  0
    0.8690    1.3241    0.0000 O   0  0
   -0.5793   -1.1552    0.0000 C   0  0
    0.8517   -1.1655    0.0000 C   0  0
   -1.2862    0.9138    0.0000 O   0  0
    0.1379   -1.5724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  8 10  2  0
M  END
> <Source_Id>
C07189

> <Synonyms>
2-Hydroxyacetophenone
 omega-Hydroxyacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyacetophenone

> <Canonical_Smiles>
OCC(=O)c1ccccc1

> <MMDid>
4570

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   20.8314  -21.1134    0.0000 C   0  0
   20.8314  -22.5114    0.0000 C   0  0
   22.0896  -23.2103    0.0000 C   0  0
   22.0896  -20.4145    0.0000 C   0  0
   23.2778  -21.1134    0.0000 C   0  0
   23.2778  -22.5114    0.0000 C   0  0
   24.4660  -23.2103    0.0000 S   0  0
   24.4660  -20.4145    0.0000 N   0  0
   25.7242  -21.1134    0.0000 C   0  0
   25.7242  -22.5114    0.0000 C   0  0
   26.8426  -23.2103    0.0000 C   0  0
   28.1008  -22.5114    0.0000 C   0  0
   28.1008  -21.1134    0.0000 C   0  0
   26.9125  -20.4145    0.0000 C   0  0
   24.4660  -19.0164    0.0000 C   0  0
   25.7242  -18.3175    0.0000 C   0  0  1  0  0  0
   25.7242  -16.9195    0.0000 C   0  0
   26.9125  -19.0164    0.0000 C   0  0
   26.9125  -16.2205    0.0000 N   0  0
   26.9125  -14.8226    0.0000 C   0  0
   28.1707  -16.9195    0.0000 C   0  0
   29.3207  -20.4157    0.0000 O   0  0
   30.5184  -21.1137    0.0000 C   0  0
 14  9  1  0
  2  3  2  0
  5  6  2  0
  6  7  1  0
  8 15  1  0
  7 10  1  0
 15 16  1  0
  9  8  1  0
 16 17  1  0
  8  5  1  0
 16 18  1  1
  3  6  1  0
 17 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  2  0
 19 21  1  0
  1  2  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C07192
DB01403

> <Synonyms>
Methotrimeprazine
 Levomepromazine
Methotrimeprazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methotrimeprazine

> <Canonical_Smiles>
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1

> <MMDid>
4571

> <Molecular_Formula>
C19H24N2OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.160934

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   23.9303  -19.0522    0.0000 C   0  0  1  0  0  0
   22.7450  -18.3651    0.0000 C   0  0
   25.1156  -18.3708    0.0000 C   0  0
   24.4399  -20.4436    0.0000 C   0  0
   23.0434  -20.5097    0.0000 N   0  0
   21.5541  -19.0522    0.0000 O   0  0
   22.7450  -16.9965    0.0000 O   0  0
   26.3009  -19.0522    0.0000 C   0  0
   27.4918  -18.3708    0.0000 C   0  0
   26.3009  -20.4263    0.0000 C   0  0
   28.6714  -19.0522    0.0000 C   0  0
   27.4918  -21.1078    0.0000 C   0  0
   28.6714  -20.4263    0.0000 C   0  0
   29.8624  -18.3708    0.0000 O   0  0
   29.8624  -21.1078    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 12 13  2  0
M  END
> <Source_Id>
C07194
DB00968

> <Synonyms>
Methyldopa anhydrous
 Methyldopa
Methyldopa

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methyldopa anhydrous

> <Canonical_Smiles>
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O

> <MMDid>
4572

> <Molecular_Formula>
C10H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.084459

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   24.1094  -17.9097    0.0000 N   0  0
   25.2448  -18.7424    0.0000 C   0  0
   22.7875  -18.3466    0.0000 C   0  0  2  0  0  0
   24.5461  -16.5881    0.0000 C   0  0
   26.3744  -17.9214    0.0000 C   0  0
   25.3787  -20.1283    0.0000 N   0  0
   21.6521  -17.5197    0.0000 O   0  0
   22.3450  -19.6799    0.0000 C   0  0  2  0  0  0
   25.9493  -16.5881    0.0000 N   0  0
   27.6496  -18.4979    0.0000 C   0  0
   26.6540  -20.6990    0.0000 C   0  0
   20.5107  -18.3466    0.0000 C   0  0  1  0  0  0
   20.9473  -19.6799    0.0000 C   0  0  1  0  0  0
   23.1719  -20.8096    0.0000 O   0  0
   27.7894  -19.8897    0.0000 N   0  0
   28.7910  -17.6769    0.0000 N   0  0
   19.1773  -17.9097    0.0000 C   0  0
   20.1263  -20.8096    0.0000 O   0  0
   18.1408  -18.8532    0.0000 O   0  0
   31.9300  -19.4552    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C07195
DB00194

> <Synonyms>
Vidarabine
 9-beta-D-Arabino furanosyl adenine monohydrate
Vidarabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Vidarabine

> <Canonical_Smiles>
O.Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <MMDid>
4573

> <Molecular_Formula>
C10H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.10732

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   26.3252  -18.3927    0.0000 C   0  0
   26.3135  -19.7907    0.0000 C   0  0
   25.1253  -17.6764    0.0000 C   0  0
   27.5485  -17.6997    0.0000 C   0  0
   25.0961  -20.4780    0.0000 C   0  0
   27.5192  -20.5013    0.0000 C   0  0
   23.9080  -18.3637    0.0000 C   0  0
   25.1427  -16.2784    0.0000 N   0  0
   27.5659  -16.3017    0.0000 O   0  0
   28.7542  -18.4160    0.0000 O   0  0
   25.1545  -21.8817    0.0000 C   0  0
   27.5018  -21.8993    0.0000 C   0  0
   22.7022  -17.6531    0.0000 C   0  0
   23.9370  -15.5619    0.0000 C   0  0
   28.7832  -15.6144    0.0000 C   0  0
   26.2785  -22.5923    0.0000 C   0  0
   22.7139  -16.2492    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  2  0
 13 17  1  0
 12 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C07196
D04999
DB00422

> <Synonyms>
Methylphenidate
Methylphenidate (USAN/INN)
 Daytrana (TN)
Methylphenidate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methylphenidate

> <Canonical_Smiles>
COC(=O)C(C1CCCCN1)c2ccccc2

> <MMDid>
4574

> <Molecular_Formula>
C14H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.141579

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.8854  -20.0485    0.0000 C   0  0  2  0  0  0
   25.7196  -19.3667    0.0000 C   0  0  1  0  0  0
   28.0509  -19.3783    0.0000 C   0  0  1  0  0  0
   26.8854  -21.4007    0.0000 C   0  0
   24.5424  -20.0368    0.0000 C   0  0  2  0  0  0
   25.6613  -18.0145    0.0000 C   0  0
   28.0685  -18.0378    0.0000 C   0  0  2  0  0  0
   30.3823  -19.4074    0.0000 C   0  0
   25.7079  -22.0710    0.0000 C   0  0
   24.5364  -21.3890    0.0000 C   0  0
   23.3766  -19.3607    0.0000 C   0  0
   24.5364  -18.7313    0.0000 C   0  0
   26.9087  -17.3500    0.0000 C   0  0
   29.2458  -17.3791    0.0000 C   0  0  1  0  0  0
   28.1035  -16.8196    0.0000 C   0  0
   30.3998  -18.0669    0.0000 C   0  0
   23.3766  -22.0651    0.0000 C   0  0
   22.1992  -20.0368    0.0000 C   0  0
   30.3532  -16.6156    0.0000 C   0  0
   29.2574  -15.7412    0.0000 O   0  0
   22.1992  -21.3890    0.0000 C   0  0
   21.0277  -22.0651    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  6
 14 20  1  1
 17 21  1  0
 21 22  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 21  1  0
M  END
> <Source_Id>
C07198
LMST02020029

> <Synonyms>
Methyltestosterone
LMST02020029

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methyltestosterone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
4575

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   20.5900  -18.4751    0.0000 C   0  0
   20.5607  -17.1215    0.0000 C   0  0
   21.7278  -19.1637    0.0000 C   0  0
   19.3528  -19.1637    0.0000 C   0  0
   21.7510  -16.4446    0.0000 C   0  0
   19.3762  -16.4387    0.0000 C   0  0
   22.9240  -18.4985    0.0000 C   0  0
   21.7278  -20.5349    0.0000 C   0  0
   19.3528  -20.5349    0.0000 N   0  0
   18.1917  -18.4868    0.0000 C   0  0
   22.9240  -17.1332    0.0000 C   0  0  1  0  0  0
   21.7628  -15.0792    0.0000 C   0  0
   18.1917  -17.1215    0.0000 C   0  0
   18.3668  -21.5212    0.0000 C   0  0
   24.1843  -16.4620    0.0000 N   0  0
   22.9414  -14.4081    0.0000 C   0  0  2  0  0  0
   24.1260  -15.0965    0.0000 C   0  0
   25.2872  -17.1449    0.0000 C   0  0
   22.9355  -13.0309    0.0000 C   0  0
   24.1202  -12.3482    0.0000 N   0  0
   21.7510  -12.3482    0.0000 O   0  0
   25.2989  -13.0251    0.0000 C   0  0  1  0  0  0
   26.4834  -12.3425    0.0000 C   0  0
   25.2932  -14.3906    0.0000 C   0  0
   27.6680  -13.0194    0.0000 C   0  0
   26.4777  -15.0792    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  1
 23 25  1  0
 24 26  1  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 16 17  1  0
M  END
> <Source_Id>
C07199
DB00247

> <Synonyms>
Methysergide
Methysergide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methysergide

> <Canonical_Smiles>
CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34

> <MMDid>
4576

> <Molecular_Formula>
C21H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.210327

$$$$

  SciTegic01210910582D

 59 67  0  0  1  0            999 V2000
   19.8800  -17.4300    0.0000 C   0  0  1  0  0  0
   18.7600  -16.6600    0.0000 C   0  0
   21.1400  -16.6600    0.0000 C   0  0
   19.5300  -18.6900    0.0000 C   0  0
   18.7600  -15.2600    0.0000 C   0  0
   17.6400  -17.2900    0.0000 N   0  0
   21.1400  -15.4000    0.0000 C   0  0  2  0  0  0
   18.0600  -19.1800    0.0000 O   0  0
   20.3700  -19.7400    0.0000 O   0  0
   16.4500  -15.2600    0.0000 C   0  0
   17.9900  -14.1400    0.0000 C   0  0
   16.4500  -16.6600    0.0000 C   0  0
   20.0200  -14.7700    0.0000 C   0  0
   17.2200  -20.5800    0.0000 C   0  0
   15.2600  -14.6300    0.0000 C   0  0
   18.7600  -13.1600    0.0000 C   0  0
   15.2600  -17.2900    0.0000 C   0  0
   20.0200  -13.5100    0.0000 N   0  0
   14.2100  -15.2600    0.0000 C   0  0
   14.2100  -16.6600    0.0000 C   0  0
   21.1400  -12.7400    0.0000 C   0  0
   22.2600  -13.3700    0.0000 C   0  0  2  0  0  0
   22.2600  -14.5600    0.0000 C   0  0
   23.5200  -12.6700    0.0000 O   0  0
   23.4724  -14.0700    0.0000 C   0  0
   23.4725  -15.4698    0.0000 C   0  0
   27.4400  -19.6000    0.0000 C   0  0  1  0  0  0
   28.5600  -18.9000    0.0000 C   0  0  2  0  0  0
   27.4400  -20.8600    0.0000 C   0  0  2  0  0  0
   26.6000  -18.4800    0.0000 C   0  0
   29.6800  -19.6000    0.0000 C   0  0  2  0  0  0
   28.5600  -17.5700    0.0000 N   0  0
   28.5600  -21.5600    0.0000 C   0  0  2  0  0  0
   26.3200  -21.5600    0.0000 N   0  0
   25.2000  -20.8600    0.0000 C   0  0
   27.2300  -17.5700    0.0000 C   0  0
   29.6800  -20.8600    0.0000 C   0  0  2  0  0  0
   30.8700  -18.9000    0.0000 C   0  0
   30.8000  -20.2300    0.0000 C   0  0
   29.6800  -16.9400    0.0000 C   0  0
   29.4700  -22.6800    0.0000 C   0  0
   28.0700  -23.4500    0.0000 O   0  0
   26.3200  -22.8900    0.0000 C   0  0
   33.0400  -22.1900    0.0000 O   0  0
   30.8700  -17.5700    0.0000 C   0  0
   31.9200  -19.6000    0.0000 C   0  0
   29.4700  -24.0100    0.0000 O   0  0
   30.8000  -22.1900    0.0000 O   0  0
   30.6600  -24.7100    0.0000 C   0  0
   35.4900  -22.1900    0.0000 C   0  0
   34.2300  -21.4900    0.0000 C   0  0
   34.2300  -20.0900    0.0000 O   0  0
   25.2000  -19.6000    0.0000 C   0  0
   24.0800  -18.9700    0.0000 C   0  0
   24.0800  -21.5600    0.0000 C   0  0
   22.9600  -19.6000    0.0000 C   0  0
   22.9600  -20.9300    0.0000 C   0  0
   21.8400  -21.5600    0.0000 O   0  0
   20.7200  -20.9300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  6
  7 23  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 18 13  1  6
 15 19  2  0
 17 20  2  0
 18 21  1  0
 10 12  2  0
 16 18  1  0
 22 21  1  0
 19 20  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  6
 25 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  1  0
 28 32  1  1
 29 33  1  0
 29 34  1  6
 30 36  1  0
 31 37  1  0
 31 38  1  0
 31 39  1  6
 32 40  1  0
 33 41  1  6
 33 42  1  1
 34 43  1  0
 37 44  1  1
 38 45  2  0
 39 46  1  0
 41 47  1  0
 32 36  1  0
 33 37  1  0
 34 35  1  0
 40 45  1  0
 41 48  2  0
 47 49  1  0
 50 51  1  0
 44 51  1  0
 51 52  2  0
 53 54  1  0
 35 55  1  0
 54 56  2  0
 55 57  2  0
 57 58  1  0
 58 59  1  0
 56 57  1  0
 53 27  1  0
 53 35  2  0
  1 56  1  6
M  END
> <Source_Id>
C07201

> <Synonyms>
Vinblastine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vinblastine

> <Canonical_Smiles>
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1

> <MMDid>
4577

> <Molecular_Formula>
C46H58N4O9

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.420381

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   22.3431  -16.8576    0.0000 C   0  0
   21.1321  -17.5563    0.0000 C   0  0
   22.3431  -15.4602    0.0000 C   0  0
   23.5484  -17.5563    0.0000 O   0  0
   19.9151  -16.8576    0.0000 C   0  0
   21.1321  -14.7555    0.0000 C   0  0
   24.7596  -16.8576    0.0000 C   0  0
   19.9151  -15.4602    0.0000 C   0  0
   25.9766  -17.5504    0.0000 C   0  0
   18.7041  -14.7555    0.0000 C   0  0
   27.1876  -16.8576    0.0000 C   0  0
   25.9766  -18.9538    0.0000 O   0  0
   17.4872  -15.4602    0.0000 C   0  0
   28.4045  -17.5504    0.0000 N   0  0
   16.2760  -14.7555    0.0000 O   0  0
   29.6156  -16.8517    0.0000 C   0  0
   15.0649  -15.4543    0.0000 C   0  0
   30.8325  -17.5504    0.0000 C   0  0
   29.6156  -15.4543    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
  6  8  1  0
M  END
> <Source_Id>
C07202
HMDB01932
D02358
DB00264

> <Synonyms>
Metoprolol
Metoprolol
Metoprolol (USAN/INN)
Metoprolol

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Metoprolol

> <Canonical_Smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <MMDid>
4578

> <Molecular_Formula>
C15H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.183444

$$$$

  SciTegic01210910582D

 60 68  0  0  1  0            999 V2000
   24.0069  -26.1591    0.0000 C   0  0  2  0  0  0
   25.1375  -25.4924    0.0000 C   0  0  2  0  0  0
   24.0127  -27.4639    0.0000 C   0  0  2  0  0  0
   21.7571  -26.1591    0.0000 C   0  0
   23.1720  -25.0807    0.0000 C   0  0
   26.2800  -26.1534    0.0000 C   0  0  2  0  0  0
   25.1259  -24.1703    0.0000 N   0  0
   25.1491  -28.1133    0.0000 C   0  0  2  0  0  0
   22.8762  -28.1133    0.0000 N   0  0
   21.7571  -27.4639    0.0000 C   0  0
   20.6205  -25.5097    0.0000 C   0  0
   23.8330  -24.1650    0.0000 C   0  0
   26.2216  -27.4697    0.0000 C   0  0  2  0  0  0
   27.4107  -25.4808    0.0000 C   0  0
   27.3759  -26.7855    0.0000 C   0  0
   26.2741  -23.5093    0.0000 C   0  0
   26.0422  -29.2921    0.0000 C   0  0
   24.6563  -30.0153    0.0000 O   0  0
   22.2326  -29.2091    0.0000 C   0  0
   20.6205  -28.1192    0.0000 C   0  0
   19.5130  -26.1534    0.0000 C   0  0
   28.7232  -28.3176    0.0000 O   0  0
   27.4164  -24.1587    0.0000 C   0  0
   28.4891  -26.1477    0.0000 C   0  0
   26.0314  -30.5620    0.0000 O   0  0
   19.5130  -27.4639    0.0000 C   0  0
   17.0181  -23.7739    0.0000 C   0  0  2  0  0  0
   30.0047  -28.3760    0.0000 C   0  0
   24.8651  -31.2867    0.0000 C   0  0
   18.3997  -28.1017    0.0000 O   0  0
   15.8933  -23.0143    0.0000 C   0  0
   18.2821  -23.0376    0.0000 C   0  0
   16.6586  -25.0729    0.0000 C   0  0
   30.6368  -27.2453    0.0000 C   0  0
   30.6600  -29.4718    0.0000 O   0  0
   17.2865  -27.4522    0.0000 C   0  0
   15.8933  -21.6691    0.0000 C   0  0
   14.7683  -23.6870    0.0000 N   0  0
   18.2821  -21.7503    0.0000 C   0  0  2  0  0  0
   15.2207  -25.5310    0.0000 O   0  0
   17.4877  -26.1051    0.0000 O   0  0
   13.5796  -21.6691    0.0000 C   0  0
   15.1684  -20.5673    0.0000 C   0  0
   13.5796  -23.0143    0.0000 C   0  0
   17.1457  -21.1357    0.0000 C   0  0
   19.4360  -20.9327    0.0000 C   0  0
   14.3508  -26.9516    0.0000 C   0  0
   12.4373  -21.0024    0.0000 C   0  0
   15.9395  -19.5816    0.0000 C   0  0
   12.4373  -23.6870    0.0000 C   0  0
   17.1457  -19.8947    0.0000 N   0  0
   19.4071  -19.7905    0.0000 C   0  0  2  0  0  0
   11.3588  -21.6691    0.0000 C   0  0
   11.3588  -23.0143    0.0000 C   0  0
   18.2764  -19.1410    0.0000 C   0  0
   20.9148  -20.3181    0.0000 C   0  0
   20.2479  -18.4973    0.0000 O   0  0
   21.9758  -19.6803    0.0000 C   0  0
   27.3476  -28.7598    0.0000 O   0  0
   20.8600  -29.1985    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  8 18  1  1
  9 19  1  0
 10 20  1  0
 11 21  2  0
 13 22  1  1
 14 23  2  0
 15 24  1  0
 17 25  1  0
 20 26  2  0
 27 21  1  6
 22 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 27 33  1  1
 28 34  1  0
 28 35  2  0
 30 36  1  0
 31 37  2  0
 31 38  1  0
 32 39  1  0
 33 40  1  0
 33 41  2  0
 37 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  6
 39 46  1  0
 40 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 51 45  1  6
 46 52  1  0
 48 53  2  0
 50 54  2  0
 51 55  1  0
 52 56  1  6
 52 57  1  1
 56 58  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 23  1  0
 21 26  1  0
 42 44  2  0
 49 51  1  0
 52 55  1  0
 53 54  1  0
 17 59  2  0
 19 60  2  0
M  END
> <Source_Id>
C07204
DB00541

> <Synonyms>
Vincristine
 22-Oxovincaleukoblastine
Vincristine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Vincristine

> <Canonical_Smiles>
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1

> <MMDid>
4579

> <Molecular_Formula>
C46H56N4O10

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.399646

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   20.8752  -15.2774    0.0000 C   0  0
   20.8752  -16.6791    0.0000 N   0  0
   22.0891  -17.3799    0.0000 C   0  0
   23.3030  -16.6791    0.0000 C   0  0
   23.3030  -15.2774    0.0000 C   0  0
   22.0891  -14.5765    0.0000 C   0  0
   24.5356  -17.3910    0.0000 C   0  0
   25.7423  -16.6944    0.0000 C   0  0
   26.9261  -17.3780    0.0000 C   0  0
   24.5353  -18.7816    0.0000 O   0  0
   26.9260  -18.7815    0.0000 C   0  0
   28.1398  -19.4824    0.0000 C   0  0
   29.3538  -18.7817    0.0000 C   0  0
   29.3539  -17.3782    0.0000 N   0  0
   28.1400  -16.6773    0.0000 C   0  0
   26.7330  -15.7038    0.0000 C   0  0
   24.7518  -15.7038    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 15  1  0
  8 16  1  0
  8 17  1  0
M  END
> <Source_Id>
C07205
CPD-7023
D00410
DB01011

> <Synonyms>
Metyrapone
metyrapone
Metyrapone (JP15/USP/INN)
 Metopirone (TN)
Metyrapone

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Metyrapone

> <Canonical_Smiles>
CC(C)(C(=O)c1cccnc1)c2cccnc2

> <MMDid>
4580

> <Molecular_Formula>
C14H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.110613

$$$$

  SciTegic01210910582D

 41 45  0  0  0  0            999 V2000
   26.8135  -18.7539    0.0000 C   0  0
   25.4863  -18.3350    0.0000 C   0  0
   26.8200  -20.1521    0.0000 C   0  0
   28.0184  -18.0581    0.0000 C   0  0
   24.2816  -17.6329    0.0000 C   0  0
   24.6745  -19.4626    0.0000 C   0  0
   25.4992  -20.5900    0.0000 N   0  0
   28.0248  -20.8413    0.0000 C   0  0
   29.2295  -18.7539    0.0000 C   0  0
   23.0702  -18.3287    0.0000 C   0  0
   25.0803  -21.9303    0.0000 C   0  0
   29.2295  -20.1455    0.0000 C   0  0
   30.4345  -18.0452    0.0000 N   0  0
   21.8526  -17.6200    0.0000 C   0  0
   23.0702  -19.7268    0.0000 C   0  0
   31.6522  -18.7474    0.0000 C   0  0
   20.6413  -18.3221    0.0000 C   0  0
   21.8589  -16.2218    0.0000 O   0  0
   21.8526  -20.4226    0.0000 C   0  0
   32.8635  -18.0387    0.0000 O   0  0
   31.6522  -20.1521    0.0000 O   0  0
   20.6413  -19.7268    0.0000 C   0  0
   20.6413  -15.5195    0.0000 C   0  0
   34.0811  -18.7474    0.0000 C   0  0
   19.4236  -20.4226    0.0000 C   0  0
   34.2356  -20.1455    0.0000 C   0  0
   35.3696  -18.1805    0.0000 C   0  0
   18.2123  -19.7268    0.0000 N   0  0
   19.4236  -21.8271    0.0000 O   0  0
   35.6080  -20.4355    0.0000 C   0  0
   36.3038  -19.2179    0.0000 C   0  0
   17.0010  -20.4226    0.0000 S   0  0
   15.7962  -19.7268    0.0000 C   0  0
   16.0023  -21.4213    0.0000 O   0  0
   17.9931  -21.4213    0.0000 O   0  0
   15.7962  -18.3221    0.0000 C   0  0
   14.5849  -20.4226    0.0000 C   0  0
   14.5849  -17.6200    0.0000 C   0  0
   17.0075  -17.6200    0.0000 C   0  0
   13.3673  -19.7268    0.0000 C   0  0
   13.3673  -18.3221    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
 33 36  1  0
 33 37  2  0
 36 38  2  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
  6  7  1  0
  9 12  1  0
 19 22  2  0
 30 31  1  0
 40 41  2  0
M  END
> <Source_Id>
C07206
DB00549

> <Synonyms>
Zafirlukast
Zafirlukast

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Zafirlukast

> <Canonical_Smiles>
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C

> <MMDid>
4581

> <Molecular_Formula>
C31H33N3O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.209008

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   22.7110  -20.2586    0.0000 C   0  0
   24.1141  -20.2586    0.0000 C   0  0
   24.5476  -18.9242    0.0000 C   0  0  1  0  0  0
   23.4126  -18.0996    0.0000 O   0  0
   22.2775  -18.9242    0.0000 C   0  0  2  0  0  0
   20.9551  -18.4945    0.0000 C   0  0
   25.8701  -18.4945    0.0000 N   0  0
   26.9166  -19.4367    0.0000 C   0  0
   28.2510  -19.0032    0.0000 N   0  0
   28.5426  -17.6307    0.0000 C   0  0
   27.4961  -16.6885    0.0000 C   0  0
   26.1618  -17.1222    0.0000 C   0  0
   19.9085  -19.4367    0.0000 O   0  0
   29.8592  -17.2033    0.0000 N   0  0
   26.6292  -20.7894    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  1
  3  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  6 13  1  0
 10 14  1  0
  8 15  2  0
M  END
> <Source_Id>
C07207
DB00943

> <Synonyms>
Zalcitabine
 2',3'-Dideoxycytidine
Zalcitabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Zalcitabine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2

> <MMDid>
4582

> <Molecular_Formula>
C9H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.095692

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.5379    0.3103    0.0000 C   0  0
    0.5379   -0.5172    0.0000 C   0  0
   -0.1793    0.7241    0.0000 C   0  0
   -0.1793   -0.9345    0.0000 C   0  0
    1.2517   -0.9276    0.0000 C   0  0
   -0.9000    0.3103    0.0000 C   0  0
   -0.1759    1.5517    0.0000 C   0  0
   -0.9000   -0.5172    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  6  8  2  0
M  END
> <Source_Id>
C07208
META-XYLENE

> <Synonyms>
m-Xylene
 1,3-Dimethylbenzene
 1,3-Xylene
m-xylene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
m-Xylene

> <Canonical_Smiles>
Cc1cccc(C)c1

> <MMDid>
4583

> <Molecular_Formula>
C8H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.07825

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.2379    0.5034    0.0000 C   0  0
    0.4759    0.0931    0.0000 C   0  0
   -0.9552    0.0931    0.0000 C   0  0
   -0.2379    1.3276    0.0000 C   0  0
    0.4759   -0.7345    0.0000 C   0  0
   -0.9552   -0.7345    0.0000 C   0  0
    0.4793    1.7414    0.0000 O   0  0
   -0.2379   -1.1448    0.0000 C   0  0
    1.1897   -1.1448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6  8  1  0
M  END
> <Source_Id>
C07209
CPD-8774
3-METHYLBENZALDEHYDE

> <Synonyms>
3-Methylbenzaldehyde
 m-Tolualdehyde
3-methylbenzaldehyde
3-methylbenzaldehyde

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methylbenzaldehyde

> <Canonical_Smiles>
Cc1cccc(C=O)c1

> <MMDid>
4584

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   24.5736  -18.1327    0.0000 C   0  0  1  0  0  0
   25.8805  -17.7126    0.0000 N   0  0
   24.1068  -19.4862    0.0000 C   0  0
   23.4067  -17.2925    0.0000 O   0  0
   26.9073  -18.6461    0.0000 C   0  0
   26.1606  -16.3590    0.0000 C   0  0
   22.7065  -19.4862    0.0000 C   0  0  1  0  0  0
   22.2864  -18.1327    0.0000 C   0  0  1  0  0  0
   28.2609  -18.2260    0.0000 N   0  0
   26.6272  -19.9997    0.0000 O   0  0
   27.5141  -15.8923    0.0000 C   0  0
   21.9131  -20.6064    0.0000 N   0  0
   20.9329  -17.7126    0.0000 C   0  0
   28.5410  -16.8257    0.0000 C   0  0
   27.7942  -14.5387    0.0000 C   0  0
   19.9060  -18.6461    0.0000 O   0  0
   29.8945  -16.4057    0.0000 O   0  0
   21.1196  -21.7266    0.0000 N   0  3
   20.3261  -22.8468    0.0000 N   0  5
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  6
  8 13  1  1
  9 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  2  0
  7  8  1  0
 11 14  1  0
 12 18  2  0
 18 19  2  0
M  CHG  2  18   1  19  -1
M  END
> <Source_Id>
C07210
DB00495

> <Synonyms>
Zidovudine
 3'-Azido-3'-deoxythymidine
 AZT
Zidovudine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Zidovudine

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <MMDid>
4585

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1414    0.3310    0.0000 C   0  0
    0.5690   -0.0828    0.0000 C   0  0
   -0.8586   -0.0828    0.0000 C   0  0
   -0.1414    1.1552    0.0000 C   0  0
    0.5690   -0.9069    0.0000 C   0  0
   -0.8586   -0.9069    0.0000 C   0  0
   -0.8552    1.5690    0.0000 O   0  0
    0.5724    1.5655    0.0000 O   0  0
   -0.1414   -1.3207    0.0000 C   0  0
    1.2828   -1.3207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
M  END
> <Source_Id>
C07211

> <Synonyms>
m-Methylbenzoate
 m-Toluic Acid
 beta-Bethylbenzoic acid
 m-Toluylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Methylbenzoate

> <Canonical_Smiles>
Cc1cccc(c1)C(=O)O

> <MMDid>
4586

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.5345    0.1034    0.0000 C   0  0
   -0.1759    0.5172    0.0000 C   0  0
    0.5345   -0.7207    0.0000 C   0  0
    1.2483    0.5138    0.0000 C   0  0
   -0.8931    0.1034    0.0000 C   0  0
   -0.1759    1.3414    0.0000 C   0  0
   -0.1759   -1.1345    0.0000 C   0  0
   -0.8931   -0.7207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  7  8  1  0
M  END
> <Source_Id>
C07212
CPD-1421
DB03029

> <Synonyms>
o-Xylene
 o-Dimethylbenzene
 o-Methyltoluene
o-xylene
Ortho-Xylene

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
o-Xylene

> <Canonical_Smiles>
Cc1ccccc1C

> <MMDid>
4587

> <Molecular_Formula>
C8H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.07825

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.2379    0.3207    0.0000 C   0  0
    0.4759   -0.0931    0.0000 C   0  0
   -0.9552   -0.0931    0.0000 C   0  0
   -0.2345    1.1448    0.0000 C   0  0
    0.4759   -0.9172    0.0000 C   0  0
    1.1897    0.3207    0.0000 C   0  0
   -0.9552   -0.9172    0.0000 C   0  0
    0.4793    1.5586    0.0000 O   0  0
   -0.2379   -1.3276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7  9  1  0
M  END
> <Source_Id>
C07213

> <Synonyms>
2-Methylbenzyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylbenzyl alcohol

> <Canonical_Smiles>
Cc1ccccc1CO

> <MMDid>
4588

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.2379    0.3207    0.0000 C   0  0
    0.4759   -0.0931    0.0000 C   0  0
   -0.9552   -0.0931    0.0000 C   0  0
   -0.2345    1.1448    0.0000 C   0  0
    0.4759   -0.9172    0.0000 C   0  0
    1.1897    0.3207    0.0000 C   0  0
   -0.9552   -0.9172    0.0000 C   0  0
    0.4793    1.5586    0.0000 O   0  0
   -0.2379   -1.3276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  7  9  1  0
M  END
> <Source_Id>
C07214

> <Synonyms>
2-Methylbenzaldehyde
 o-Toluic aldehyde
 2-Formyltoluene
 o-Tolualdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylbenzaldehyde

> <Canonical_Smiles>
Cc1ccccc1C=O

> <MMDid>
4589

> <Molecular_Formula>
C8H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.057515

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1414    0.1655    0.0000 C   0  0
    0.5690   -0.2483    0.0000 C   0  0
   -0.8586   -0.2483    0.0000 C   0  0
   -0.1414    0.9897    0.0000 C   0  0
    0.5690   -1.0724    0.0000 C   0  0
    1.2862    0.1655    0.0000 C   0  0
   -0.8586   -1.0724    0.0000 C   0  0
   -0.8552    1.4034    0.0000 O   0  0
    0.5724    1.4000    0.0000 O   0  0
   -0.1414   -1.4862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  7 10  1  0
M  END
> <Source_Id>
C07215

> <Synonyms>
o-Toluate
 o-Methylbenzoate
 o-Toluic Acid
 2-Methylbenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
o-Toluate

> <Canonical_Smiles>
Cc1ccccc1C(=O)O

> <MMDid>
4590

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.2379    0.5034    0.0000 C   0  0
    0.4759    0.0931    0.0000 C   0  0
   -0.9552    0.0931    0.0000 C   0  0
   -0.2379    1.3276    0.0000 C   0  0
    0.4759   -0.7345    0.0000 C   0  0
   -0.9552   -0.7345    0.0000 C   0  0
    0.4759    1.7414    0.0000 O   0  0
   -0.2379   -1.1448    0.0000 C   0  0
    1.1897   -1.1448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6  8  1  0
M  END
> <Source_Id>
C07216
3-METHYLBENZYL-ALCOHOL

> <Synonyms>
3-Methylbenzyl alcohol
3-methylbenzyl alcohol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methylbenzyl alcohol

> <Canonical_Smiles>
Cc1cccc(CO)c1

> <MMDid>
4591

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   25.2188  -18.0019    0.0000 C   0  0
   25.2188  -19.4149    0.0000 C   0  0
   26.5735  -17.5814    0.0000 C   0  0
   24.0274  -17.3069    0.0000 C   0  0
   26.5735  -19.8470    0.0000 N   0  0
   24.0274  -20.1039    0.0000 C   0  0
   27.3560  -18.7084    0.0000 C   0  0
   27.0465  -16.2851    0.0000 C   0  0
   22.8129  -18.0019    0.0000 C   0  0
   22.8129  -19.4559    0.0000 C   0  0
   28.4071  -16.0164    0.0000 C   0  0
   21.5867  -17.2485    0.0000 C   0  0
   28.8684  -14.6793    0.0000 N   0  0
   20.3663  -17.9552    0.0000 C   0  0  1  0  0  0
   27.9807  -13.6573    0.0000 C   0  0
   30.2699  -14.4048    0.0000 C   0  0
   20.3429  -19.3099    0.0000 N   0  0
   19.0232  -17.4705    0.0000 C   0  0
   18.9939  -19.7302    0.0000 C   0  0
   18.2116  -18.5975    0.0000 O   0  0
   18.4918  -21.0734    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 14 12  1  1
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
  5  7  1  0
  9 10  1  0
 19 20  1  0
M  END
> <Source_Id>
C07218
DB00315

> <Synonyms>
Zolmitriptan
 311C90
Zolmitriptan

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Zolmitriptan

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12

> <MMDid>
4592

> <Molecular_Formula>
C16H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.163377

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   23.5202  -16.5667    0.0000 C   0  0
   24.3541  -15.4413    0.0000 C   0  0
   22.1907  -16.1294    0.0000 N   0  0
   23.5145  -17.9603    0.0000 C   0  0
   25.7536  -15.4470    0.0000 C   0  0
   23.5262  -14.2983    0.0000 N   0  0
   22.1965  -14.7239    0.0000 C   0  0
   20.9836  -16.8291    0.0000 C   0  0
   24.7273  -18.6543    0.0000 C   0  0
   26.4475  -16.6541    0.0000 C   0  0
   26.4592  -14.2342    0.0000 C   0  0
   20.9836  -14.0241    0.0000 C   0  0
   19.7649  -16.1234    0.0000 C   0  0
   24.7273  -20.0538    0.0000 N   0  0
   25.9402  -17.9486    0.0000 O   0  0
   27.8470  -16.6600    0.0000 C   0  0
   27.8587  -14.2399    0.0000 C   0  0
   19.7649  -14.7239    0.0000 C   0  0
   18.5520  -16.8291    0.0000 C   0  0
   25.9402  -20.7419    0.0000 C   0  0
   23.5145  -20.7477    0.0000 C   0  0
   28.5527  -15.4587    0.0000 C   0  0
   29.9522  -15.4646    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  2  0
 22 23  1  0
  6  7  2  0
 13 18  1  0
 17 22  1  0
M  END
> <Source_Id>
C07219
HMDB05023
DB00425

> <Synonyms>
Zolpidem
Zolpidem
Zolpidem

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Zolpidem

> <Canonical_Smiles>
CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3

> <MMDid>
4593

> <Molecular_Formula>
C19H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.168462

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   23.8484  -16.9923    0.0000 C   0  0
   22.6382  -17.6964    0.0000 C   0  0
   23.8484  -15.5960    0.0000 C   0  0
   25.0585  -17.6905    0.0000 O   0  0
   21.4224  -16.9923    0.0000 C   0  0
   22.6382  -19.0984    0.0000 C   0  0
   22.6382  -14.8921    0.0000 C   0  0
   25.0585  -14.8921    0.0000 C   0  0
   26.2687  -16.9923    0.0000 C   0  0
   21.4224  -15.5960    0.0000 C   0  0
   27.4846  -17.6905    0.0000 C   0  0
   27.4846  -19.0927    0.0000 C   0  0
   28.6947  -16.9923    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  7 10  1  0
M  END
> <Source_Id>
C07220
DB00379

> <Synonyms>
Mexiletine
Mexiletine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mexiletine

> <Canonical_Smiles>
CC(N)COc1c(C)cccc1C

> <MMDid>
4594

> <Molecular_Formula>
C11H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.131014

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   45.3620  -26.0061    0.0000 C   0  0  2  0  0  0
   45.3620  -27.4025    0.0000 C   0  0
   46.7584  -27.4025    0.0000 N   0  0
   46.7584  -26.0061    0.0000 C   0  0  2  0  0  0
   48.0851  -27.8214    0.0000 C   0  0  2  0  0  0
   48.9228  -26.7044    0.0000 C   0  0
   48.0851  -25.5873    0.0000 S   0  0
   49.9003  -27.6818    0.0000 C   0  0
   49.9003  -25.7268    0.0000 C   0  0
   48.5738  -29.2178    0.0000 C   0  0
   49.9701  -29.2178    0.0000 O   0  0
   47.7360  -30.3349    0.0000 O   0  0
   44.1751  -25.3080    0.0000 N   0  0
   42.9882  -26.0061    0.0000 C   0  0
   44.1751  -28.1007    0.0000 O   0  0
   42.9882  -27.4025    0.0000 O   0  0
   41.7315  -25.3080    0.0000 C   0  0  1  0  0  0
   41.7315  -23.9115    0.0000 C   0  0
   42.9882  -23.2134    0.0000 C   0  0
   42.9882  -21.8170    0.0000 C   0  0
   41.7315  -21.1187    0.0000 C   0  0
   40.5445  -21.8170    0.0000 C   0  0
   40.5445  -23.2134    0.0000 C   0  0
   40.5445  -26.0061    0.0000 N   0  0
   39.3576  -25.3080    0.0000 C   0  0
   38.1009  -26.0061    0.0000 N   0  0
   39.3576  -23.9115    0.0000 O   0  0
   36.9622  -25.1878    0.0000 C   0  0
   35.8257  -26.0208    0.0000 N   0  0
   36.2667  -27.3591    0.0000 C   0  0
   37.6757  -27.3532    0.0000 C   0  0
   36.9557  -23.7953    0.0000 O   0  0
   34.6133  -25.3208    0.0000 S   0  0
   33.4008  -24.6208    0.0000 C   0  0
   35.2962  -24.1371    0.0000 O   0  0
   33.8971  -26.5622    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 24 25  1  0
 25 26  1  0
 17 24  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 28 32  2  0
 29 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <Source_Id>
C07221
DB00948

> <Synonyms>
Mezlin
 Mezlocillin
Mezlocillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mezlin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O

> <MMDid>
4595

> <Molecular_Formula>
C21H25N5O8S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.114457

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   21.7988  -16.1940    0.0000 C   0  0  2  0  0  0
   20.6284  -16.8112    0.0000 C   0  0  2  0  0  0
   21.7814  -14.8547    0.0000 C   0  0
   23.0392  -17.0267    0.0000 C   0  0
   24.1049  -13.9637    0.0000 O   0  0
   19.4812  -16.1124    0.0000 C   0  0
   20.5760  -18.1565    0.0000 C   0  0
   20.7159  -14.1385    0.0000 C   0  0
   24.2272  -16.3921    0.0000 C   0  0
   25.3044  -14.6508    0.0000 C   0  0
   19.4638  -14.7790    0.0000 C   0  0
   18.3108  -16.7472    0.0000 C   0  0
   19.3823  -18.7970    0.0000 C   0  0
   21.7115  -18.8785    0.0000 C   0  0
   25.3627  -17.1083    0.0000 N   0  0
   26.4865  -13.9637    0.0000 C   0  0
   25.3044  -16.0251    0.0000 O   0  0
   18.3866  -14.0569    0.0000 C   0  0
   17.1637  -16.0484    0.0000 C   0  0
   26.5565  -16.4677    0.0000 C   0  0
   25.3277  -18.4535    0.0000 C   0  0
   27.6745  -14.6508    0.0000 O   0  0
   17.1345  -14.7034    0.0000 C   0  0
   27.6862  -17.1956    0.0000 C   0  0
   28.8683  -13.9637    0.0000 C   0  0
   16.0515  -13.9929    0.0000 F   0  0
   28.8798  -16.5550    0.0000 C   0  0
   30.0154  -17.2712    0.0000 C   0  0
   30.0501  -18.6222    0.0000 N   0  0
   31.2848  -16.7763    0.0000 N   0  0
   31.4245  -18.9368    0.0000 C   0  0
   32.1466  -17.7895    0.0000 C   0  0
   32.0536  -20.1130    0.0000 C   0  0
   33.4802  -17.7720    0.0000 C   0  0
   33.3929  -20.0953    0.0000 C   0  0
   34.1091  -19.0415    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  2  0
 20 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
  8 11  1  0
 19 23  1  0
 31 32  2  0
 35 36  1  0
M  END
> <Source_Id>
C07222
DB01388

> <Synonyms>
Mibefradil
Mibefradil

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mibefradil

> <Canonical_Smiles>
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C

> <MMDid>
4596

> <Molecular_Formula>
C29H38FN3O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.2897202

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   25.7072  -17.3482    0.0000 C   0  0
   26.9190  -16.6491    0.0000 C   0  0
   24.5013  -16.6491    0.0000 C   0  0
   25.7072  -18.7463    0.0000 C   0  0
   28.1309  -17.3482    0.0000 C   0  0
   26.9190  -15.2508    0.0000 C   0  0
   23.2836  -17.3482    0.0000 C   0  0
   24.5013  -19.4514    0.0000 N   0  0
   26.9132  -19.4455    0.0000 C   0  0
   29.3485  -16.6608    0.0000 C   0  0
   28.1366  -14.5517    0.0000 C   0  0
   23.2836  -18.7463    0.0000 C   0  0
   22.0719  -16.6491    0.0000 C   0  0
   29.3485  -15.2508    0.0000 N   0  0
   22.0719  -19.4514    0.0000 O   0  0
   20.8600  -15.9500    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  2  0
 12 15  2  0
 13 16  3  0
  8 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C07224
DB00235

> <Synonyms>
Milrinone
Milrinone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Milrinone

> <Canonical_Smiles>
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2

> <MMDid>
4597

> <Molecular_Formula>
C12H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.074562

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   26.3415  -16.6525    0.0000 C   0  0  2  0  0  0
   26.3532  -18.0327    0.0000 C   0  0  2  0  0  0
   27.5286  -15.9507    0.0000 C   0  0  1  0  0  0
   25.1309  -15.9800    0.0000 C   0  0
   25.1718  -18.7462    0.0000 C   0  0
   27.5578  -18.7110    0.0000 C   0  0
   26.3532  -19.4305    0.0000 O   0  0
   28.7975  -16.6291    0.0000 C   0  0
   27.5110  -14.5531    0.0000 N   0  0
   23.9437  -16.6876    0.0000 C   0  0  1  0  0  0
   23.9671  -18.0678    0.0000 C   0  0
   25.1952  -20.1440    0.0000 O   0  0
   28.7450  -18.0093    0.0000 C   0  0
   27.5695  -20.1146    0.0000 O   0  0
   29.9322  -15.9215    0.0000 O   0  0
   28.7158  -13.8396    0.0000 C   0  0
   26.2947  -13.8689    0.0000 C   0  0
   22.7331  -16.0092    0.0000 C   0  0
   22.7740  -18.7872    0.0000 C   0  0
   29.9615  -18.6993    0.0000 C   0  0
   21.5402  -16.7227    0.0000 C   0  0
   21.5634  -18.1146    0.0000 C   0  0
   22.7274  -20.1848    0.0000 O   0  0
   31.1661  -17.9859    0.0000 N   0  0
   29.9790  -20.0972    0.0000 O   0  0
   20.3120  -16.0443    0.0000 C   0  0
   20.3705  -18.8398    0.0000 C   0  0
   19.1190  -16.7695    0.0000 C   0  0
   20.2886  -14.6467    0.0000 N   0  0
   19.1424  -18.1672    0.0000 C   0  0
   20.3997  -20.2434    0.0000 O   0  0
   21.4875  -13.9272    0.0000 C   0  0
   19.0663  -13.9683    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
 10  4  1  1
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
 29 32  1  0
 29 33  1  0
  8 13  2  0
 10 11  1  0
 21 22  2  0
 28 30  1  0
M  END
> <Source_Id>
C07225
LMPK07000002

> <Synonyms>
Minocycline
LMPK07000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Minocycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C

> <MMDid>
4598

> <Molecular_Formula>
C23H27N3O7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.184902

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   24.6828  -17.4103    0.0000 C   0  0
   24.6828  -16.0060    0.0000 C   0  0
   23.4891  -15.3039    0.0000 C   0  0
   25.9464  -18.1124    0.0000 C   0  0
   25.9464  -15.3039    0.0000 O   0  0
   23.4891  -13.8998    0.0000 C   0  0
   24.7007  -13.2002    0.0000 C   0  0
   25.8845  -13.8838    0.0000 C   0  0
   27.0988  -13.1829    0.0000 C   0  0
   27.0988  -11.7809    0.0000 C   0  0
   25.9147  -11.0973    0.0000 C   0  0
   24.7007  -11.7982    0.0000 C   0  0
   23.5520  -18.1302    0.0000 C   0  0
   23.5051  -19.5300    0.0000 C   0  0
   24.7687  -20.2320    0.0000 C   0  0
   25.9695  -19.5122    0.0000 C   0  0
   28.3132  -11.0798    0.0000 O   0  0
   24.7918  -21.6296    0.0000 O   0  0
   25.9919  -22.3297    0.0000 C   0  0
   27.2044  -21.6297    0.0000 C   0  0
   28.4168  -22.3297    0.0000 N   0  0
   28.4168  -23.7297    0.0000 C   0  0
   29.6292  -24.4297    0.0000 C   0  0
   30.8416  -23.7297    0.0000 C   0  0
   30.8416  -22.3297    0.0000 C   0  0
   29.6292  -21.6297    0.0000 C   0  0
   22.1536  -13.4658    0.0000 S   0  0
   21.3282  -14.6018    0.0000 C   0  0
   22.1536  -15.7379    0.0000 C   0  0
   19.9358  -14.7481    0.0000 C   0  0
   19.3664  -16.0271    0.0000 C   0  0
   20.1918  -17.1632    0.0000 C   0  0
   21.5842  -17.0168    0.0000 C   0  0
   17.9969  -16.1711    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 16  1  0
 10 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  2  0
  3 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 31 34  1  0
M  END
> <Source_Id>
C07228
CPD-4523
DB00481

> <Synonyms>
Raloxifene
 LY 139481
raloxifene
Raloxifene

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Raloxifene

> <Canonical_Smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <MMDid>
4599

> <Molecular_Formula>
C28H27NO4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.16608

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   23.2314  -17.0329    0.0000 C   0  0
   23.2373  -15.6296    0.0000 C   0  0
   21.8980  -17.4581    0.0000 C   0  0
   24.4484  -17.7317    0.0000 C   0  0
   21.9037  -15.1929    0.0000 N   0  0
   24.4484  -14.9308    0.0000 C   0  0
   21.0710  -16.3224    0.0000 C   0  0
   21.4554  -18.7915    0.0000 C   0  0
   25.6538  -17.0329    0.0000 C   0  0
   24.4543  -19.1292    0.0000 O   0  0
   25.6538  -15.6353    0.0000 C   0  0
   19.6735  -16.3167    0.0000 C   0  0
   20.0869  -19.0769    0.0000 C   0  0
   26.8650  -17.7317    0.0000 C   0  0
   28.0820  -17.0329    0.0000 N   0  0
   29.2874  -17.7317    0.0000 C   0  0
   28.0704  -15.6353    0.0000 C   0  0
   30.4987  -17.0329    0.0000 C   0  0
   29.2817  -14.9308    0.0000 C   0  0
   30.4987  -15.6296    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  5  7  1  0
  9 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C07230
DB01618

> <Synonyms>
Molindone
Molindone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Molindone

> <Canonical_Smiles>
CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12

> <MMDid>
4600

> <Molecular_Formula>
C16H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.183778

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   31.4300  -16.5200    0.0000 C   0  0  2  0  0  0
   31.4300  -17.8500    0.0000 C   0  0
   32.8300  -17.8500    0.0000 N   0  0
   32.8300  -16.5200    0.0000 C   0  0  2  0  0  0
   30.2400  -15.8200    0.0000 N   0  0
   29.0500  -16.5200    0.0000 C   0  0
   30.2400  -18.5500    0.0000 O   0  0
   29.0500  -17.8500    0.0000 O   0  0
   27.7900  -15.8200    0.0000 C   0  0
   27.7900  -14.4200    0.0000 C   0  0
   29.0500  -13.7200    0.0000 O   0  0
   26.6000  -13.7200    0.0000 O   0  0
   34.0200  -18.5500    0.0000 C   0  0
   35.2800  -17.8500    0.0000 C   0  0
   35.2800  -16.5200    0.0000 C   0  0
   34.0200  -15.8200    0.0000 O   0  0
   34.0200  -19.9500    0.0000 C   0  0
   32.8300  -20.6500    0.0000 O   0  0
   35.2100  -20.6500    0.0000 O   0  0
   36.4700  -18.6200    0.0000 C   0  0
   37.6600  -17.9200    0.0000 S   0  0
   38.8500  -18.6200    0.0000 C   0  0
   39.3400  -19.9500    0.0000 N   0  0
   40.8100  -19.9500    0.0000 N   0  0
   41.1600  -18.5500    0.0000 N   0  0
   39.9700  -17.7100    0.0000 N   0  0
   31.4300  -14.7700    0.0000 O   0  0
   32.6200  -14.0700    0.0000 C   0  0
   39.9700  -16.3800    0.0000 C   0  0
   26.6000  -16.5200    0.0000 C   0  0
   25.4100  -15.8200    0.0000 C   0  0
   24.1500  -16.5200    0.0000 C   0  0
   24.1500  -17.9200    0.0000 C   0  0
   25.4100  -18.6200    0.0000 C   0  0
   26.6000  -17.9200    0.0000 C   0  0
   22.9600  -18.6900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  1  5  1  1
  5  6  1  0
  2  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  4 16  1  1
 13 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 22 26  1  0
  1 27  1  6
 27 28  1  0
 26 29  1  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 30 35  1  0
 33 36  1  0
M  END
> <Source_Id>
C07231
DB04570

> <Synonyms>
Moxalactam
 Latamoxef
Latamoxef

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Moxalactam

> <Canonical_Smiles>
CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
4601

> <Molecular_Formula>
C20H20N6O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.10125

$$$$

  SciTegic01210910582D

 61 66  0  0  1  0            999 V2000
   28.4200  -13.1600    0.0000 C   0  0  1  0  0  0
   28.4200  -14.6300    0.0000 C   0  0  2  0  0  0
   30.8700  -14.5600    0.0000 O   0  0
   30.8700  -13.1600    0.0000 C   0  0  2  0  0  0
   29.6100  -12.4600    0.0000 C   0  0  1  0  0  0
   33.2500  -13.1600    0.0000 C   0  0
   32.0600  -12.4600    0.0000 C   0  0  2  0  0  0
   34.5100  -15.3300    0.0000 C   0  0
   35.7000  -14.6300    0.0000 C   0  0
   35.7000  -13.1600    0.0000 C   0  0
   34.5100  -12.4600    0.0000 C   0  0
   32.0600  -11.0600    0.0000 C   0  0
   29.6100  -11.0600    0.0000 C   0  0
   27.2300  -12.4600    0.0000 O   0  0
   36.8900  -15.3300    0.0000 C   0  0
   33.3200  -14.6300    0.0000 O   0  0
   34.5100  -17.0100    0.0000 N   0  0
   27.2300  -15.3300    0.0000 C   0  0  2  0  0  0
   26.0400  -14.6300    0.0000 O   0  0
   27.2300  -17.0100    0.0000 C   0  0  1  0  0  0
   33.3200  -17.7100    0.0000 C   0  0
   33.3200  -19.1100    0.0000 C   0  0
   32.0600  -17.0100    0.0000 C   0  0
   30.8700  -17.7100    0.0000 C   0  0
   30.8700  -19.1100    0.0000 C   0  0
   32.0600  -19.8100    0.0000 C   0  0
   29.6800  -17.0100    0.0000 C   0  0
   28.4200  -17.7100    0.0000 C   0  0
   28.4200  -19.1100    0.0000 C   0  0
   29.6800  -19.8100    0.0000 C   0  0
   32.0600  -15.6100    0.0000 O   0  0
   29.6800  -15.6100    0.0000 O   0  0
   27.2300  -13.5100    0.0000 C   0  0
   24.7800  -13.9300    0.0000 C   0  0
   23.5900  -14.6300    0.0000 C   0  0
   24.7800  -12.5300    0.0000 O   0  0
   32.0600  -21.2100    0.0000 N   0  0
   34.5800  -21.2100    0.0000 C   0  0
   34.5800  -19.8100    0.0000 N   0  0
   34.5800  -22.6100    0.0000 C   0  0
   35.7700  -23.3100    0.0000 C   0  0
   37.0300  -22.6100    0.0000 N   0  0
   37.0300  -21.2100    0.0000 C   0  0
   35.7700  -20.5100    0.0000 C   0  0
   38.2200  -23.3100    0.0000 C   0  0
   39.4100  -22.6100    0.0000 C   0  0
   40.6000  -23.3100    0.0000 C   0  0
   39.4100  -21.2100    0.0000 C   0  0
   26.0400  -17.7100    0.0000 C   0  0  1  0  0  0
   24.8500  -17.0100    0.0000 O   0  0
   26.0400  -19.1100    0.0000 C   0  0
   26.0400  -16.0300    0.0000 C   0  0
   23.6600  -17.7100    0.0000 C   0  0
   24.8500  -19.8100    0.0000 C   0  0
   24.8500  -21.2100    0.0000 O   0  0
   27.2300  -19.8100    0.0000 O   0  0
   27.2300  -21.2100    0.0000 C   0  0  1  0  0  0
   29.6800  -21.2100    0.0000 C   0  0
   30.6600  -22.1900    0.0000 O   0  0
   27.2300  -22.6100    0.0000 C   0  0
   28.4200  -16.3100    0.0000 C   0  0
  1  2  1  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  7 12  1  1
  5 13  1  6
  1 14  1  6
  9 15  1  0
  8 16  2  0
  8 17  1  0
  2 18  1  0
 18 19  1  1
 18 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 23 31  2  0
 27 32  1  0
  2 33  1  1
 19 34  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  1  0
 39 22  1  0
 26 37  2  0
 26 22  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 38 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 20 49  1  0
 49 50  1  6
 49 51  1  0
 20 52  1  6
 50 53  1  0
 51 54  2  0
 54 55  1  0
 29 56  1  0
 56 57  1  0
 55 57  1  0
 30 58  1  0
 57 58  1  0
 58 59  2  0
 57 60  1  6
 28 61  1  0
M  END
> <Source_Id>
C07235

> <Synonyms>
Rifabutin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rifabutin

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

> <MMDid>
4602

> <Molecular_Formula>
C46H62N4O11

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.441511

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
   26.4139  -18.0866    0.0000 C   0  0
   26.4198  -16.8466    0.0000 C   0  0
   25.7882  -19.5720    0.0000 C   0  0
   25.3494  -18.6948    0.0000 C   0  0
   27.4783  -18.6948    0.0000 C   0  0
   25.3554  -16.2267    0.0000 C   0  0
   27.4960  -16.2384    0.0000 N   0  0
   25.7882  -20.7124    0.0000 C   0  0
   25.3494  -19.9172    0.0000 C   0  0
   27.4783  -19.9172    0.0000 C   0  0
   24.0453  -21.1862    0.0000 C   0  0
   26.9638  -21.8003    0.0000 C   0  0
   26.4139  -20.5371    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
M  END
> <Source_Id>
C07236
DB00478

> <Synonyms>
Rimantadine
Rimantadine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Rimantadine

> <Canonical_Smiles>
CC(N)C12CC3CC(CC(C3)C1)C2

> <MMDid>
4603

> <Molecular_Formula>
C12H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.167399

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   18.5500  -16.2400    0.0000 C   0  0
   19.7400  -16.9400    0.0000 C   0  0  2  0  0  0
   18.5500  -14.7700    0.0000 C   0  0
   17.2900  -16.9400    0.0000 C   0  0
   20.9300  -16.2400    0.0000 C   0  0  1  0  0  0
   19.7400  -18.3400    0.0000 O   0  0
   17.2900  -14.0700    0.0000 C   0  0
   16.1000  -16.1700    0.0000 C   0  0
   22.1200  -16.9400    0.0000 N   0  0
   20.9300  -14.8400    0.0000 C   0  0
   16.1000  -14.7700    0.0000 C   0  0
   23.3800  -16.2400    0.0000 C   0  0
   14.9100  -14.0700    0.0000 O   0  0
   24.5700  -16.9400    0.0000 C   0  0
   25.7600  -16.2400    0.0000 C   0  0
   25.7600  -14.8400    0.0000 C   0  0
   27.0200  -16.9400    0.0000 C   0  0
   27.0200  -14.1400    0.0000 C   0  0
   28.2100  -16.2400    0.0000 C   0  0
   28.2100  -14.8400    0.0000 C   0  0
   29.4000  -14.1400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  8 11  2  0
 19 20  1  0
M  END
> <Source_Id>
C07239
DB00867

> <Synonyms>
Ritodrine
Ritodrine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ritodrine

> <Canonical_Smiles>
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2

> <MMDid>
4604

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910582D

 50 53  0  0  1  0            999 V2000
   26.8409  -19.0337    0.0000 C   0  0  1  0  0  0
   26.8481  -20.4290    0.0000 C   0  0
   28.0554  -18.3398    0.0000 C   0  0
   25.6337  -18.3470    0.0000 N   0  0
   27.8313  -21.4194    0.0000 C   0  0
   29.2625  -19.0266    0.0000 C   0  0  1  0  0  0
   24.4264  -19.0411    0.0000 C   0  0
   27.1230  -22.6193    0.0000 C   0  0
   29.2193  -21.4265    0.0000 C   0  0
   30.4626  -18.3327    0.0000 C   0  0  2  0  0  0
   29.2698  -20.4217    0.0000 O   0  0
   23.2194  -18.3542    0.0000 C   0  0  1  0  0  0
   24.4264  -20.4362    0.0000 O   0  0
   27.8169  -23.8264    0.0000 C   0  0
   29.9132  -22.6337    0.0000 C   0  0
   30.4626  -16.9302    0.0000 C   0  0
   31.6697  -19.0192    0.0000 N   0  0
   22.0050  -19.0482    0.0000 N   0  0
   23.2120  -16.6729    0.0000 C   0  0
   29.2048  -23.8337    0.0000 C   0  0
   29.2480  -16.2291    0.0000 C   0  0
   32.8840  -18.3254    0.0000 C   0  0
   20.7976  -18.3614    0.0000 C   0  0
   24.4264  -15.9716    0.0000 C   0  0
   21.9976  -15.9716    0.0000 C   0  0
   29.2480  -14.8339    0.0000 C   0  0
   28.0481  -16.9374    0.0000 C   0  0
   34.0914  -19.0122    0.0000 O   0  0
   32.8767  -16.9229    0.0000 O   0  0
   19.5978  -19.0555    0.0000 N   0  0
   20.7976  -16.9592    0.0000 O   0  0
   28.0409  -14.1400    0.0000 C   0  0
   26.8337  -16.2361    0.0000 C   0  0
   35.2986  -18.3183    0.0000 C   0  0
   18.3904  -18.3688    0.0000 C   0  0
   19.5978  -20.4506    0.0000 C   0  0
   26.8337  -14.8410    0.0000 C   0  0
   36.5057  -19.0048    0.0000 C   0  0
   17.1760  -19.0627    0.0000 C   0  0
   36.4986  -20.4001    0.0000 C   0  0
   37.8359  -18.5855    0.0000 S   0  0
   15.8315  -18.7012    0.0000 N   0  0
   17.1783  -20.4577    0.0000 C   0  0
   37.8214  -20.8338    0.0000 N   0  0
   38.6454  -19.7133    0.0000 C   0  0
   15.0581  -19.8722    0.0000 C   0  0
   15.9400  -20.9567    0.0000 S   0  0
   13.6630  -19.8677    0.0000 C   0  0
   12.9111  -18.6965    0.0000 C   0  0
   13.0267  -21.1182    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  6
 10 17  1  0
 12 18  1  0
 12 19  1  1
 14 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  1  0
 21 26  2  0
 21 27  1  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 23 31  2  0
 26 32  1  0
 27 33  2  0
 28 34  1  0
 30 35  1  0
 30 36  1  0
 32 37  2  0
 34 38  1  0
 35 39  1  0
 38 40  2  0
 38 41  1  0
 39 42  1  0
 39 43  2  0
 40 44  1  0
 41 45  1  0
 42 46  2  0
 43 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 15 20  1  0
 33 37  1  0
 44 45  2  0
 46 47  1  0
M  END
> <Source_Id>
C07240
DB00503

> <Synonyms>
Ritonavir
Ritonavir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ritonavir

> <Canonical_Smiles>
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4

> <MMDid>
4605

> <Molecular_Formula>
C37H48N6O5S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.312761

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   17.9055  -17.8503    0.0000 C   0  0
   16.6978  -17.1497    0.0000 C   0  0
   17.9055  -19.2510    0.0000 C   0  0
   19.1135  -17.1497    0.0000 C   0  0
   15.4826  -17.8503    0.0000 C   0  0
   16.6978  -19.9586    0.0000 C   0  0
   20.3212  -17.8430    0.0000 C   0  0
   19.1062  -15.7490    0.0000 O   0  0
   15.4826  -19.2510    0.0000 C   0  0
   14.2676  -17.1497    0.0000 C   0  0
   21.5362  -17.1427    0.0000 N   0  0
   14.2676  -19.9586    0.0000 O   0  0
   13.0526  -17.8503    0.0000 O   0  0
   22.7441  -17.8360    0.0000 C   0  0
   23.9591  -17.1354    0.0000 C   0  0
   25.1741  -17.8287    0.0000 C   0  0
   26.3748  -17.1284    0.0000 C   0  0
   27.5898  -17.8217    0.0000 C   0  0
   28.7978  -17.1211    0.0000 C   0  0
   30.0128  -17.8144    0.0000 O   0  0
   31.2205  -17.1141    0.0000 C   0  0
   32.4357  -17.8074    0.0000 C   0  0
   33.6507  -17.1068    0.0000 C   0  0
   34.8584  -17.8001    0.0000 C   0  0
   36.0664  -17.0998    0.0000 C   0  0
   37.2814  -17.7931    0.0000 C   0  0
   36.0591  -15.6918    0.0000 C   0  0
   38.4964  -17.0925    0.0000 C   0  0
   37.2741  -14.9842    0.0000 C   0  0
   38.4891  -15.6846    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
  6  9  1  0
 29 30  1  0
M  END
> <Source_Id>
C07241
D05792
DB00938

> <Synonyms>
Salmeterol
Salmeterol (USAN/INN)
Salmeterol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Salmeterol

> <Canonical_Smiles>
OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2

> <MMDid>
4606

> <Molecular_Formula>
C25H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.272259

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   21.8250  -16.4810    0.0000 C   0  0
   23.0324  -15.7870    0.0000 C   0  0
   21.8250  -17.8865    0.0000 C   0  0
   20.6120  -15.7811    0.0000 C   0  0
   24.2339  -16.4926    0.0000 C   0  0  2  0  0  0
   20.6120  -18.5864    0.0000 C   0  0
   19.3930  -16.4810    0.0000 C   0  0
   24.2339  -17.8982    0.0000 N   0  0
   25.4470  -15.7986    0.0000 C   0  0
   19.3930  -17.8865    0.0000 C   0  0
   25.4412  -18.5864    0.0000 C   0  0
   23.0207  -18.5923    0.0000 C   0  0
   26.6543  -17.8865    0.0000 C   0  0
   27.7969  -17.0782    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  1
  5  9  1  0
  6 10  1  0
  8 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  3  0
  7 10  2  0
M  END
> <Source_Id>
C07245
DB01037

> <Synonyms>
Selegiline
Selegiline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Selegiline

> <Canonical_Smiles>
C[C@H](Cc1ccccc1)N(C)CC#C

> <MMDid>
4607

> <Molecular_Formula>
C13H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.136099

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   23.6029  -16.1311    0.0000 C   0  0
   24.8135  -16.8412    0.0000 C   0  0  2  0  0  0
   23.6087  -14.7342    0.0000 C   0  0
   22.4039  -16.8355    0.0000 C   0  0
   24.8078  -18.2381    0.0000 C   0  0
   26.0300  -16.1428    0.0000 C   0  0
   24.8252  -14.0416    0.0000 C   0  0  2  0  0  0
   22.4039  -14.0357    0.0000 C   0  0
   21.1874  -16.1311    0.0000 C   0  0
   23.5970  -18.9249    0.0000 C   0  0
   26.0241  -18.9366    0.0000 C   0  0
   26.0357  -14.7401    0.0000 C   0  0
   24.8309  -12.6388    0.0000 N   0  0
   21.1874  -14.7342    0.0000 C   0  0
   23.5913  -20.3276    0.0000 C   0  0
   26.0183  -20.3392    0.0000 C   0  0
   26.0474  -11.9404    0.0000 C   0  0
   24.8019  -21.0319    0.0000 C   0  0
   22.3748  -21.0260    0.0000 Cl  0  0
   24.7961  -22.4346    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  1
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  0
 15 18  2  0
 15 19  1  0
 18 20  1  0
  7 12  1  0
  9 14  2  0
 16 18  1  0
M  END
> <Source_Id>
C07246
HMDB05010
DB01104

> <Synonyms>
Sertraline
Sertraline
Sertraline

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Sertraline

> <Canonical_Smiles>
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

> <MMDid>
4608

> <Molecular_Formula>
C17H17Cl2N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.07380442

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   23.5900  -16.7439    0.0000 C   0  0
   22.3853  -17.4423    0.0000 C   0  0
   24.8005  -17.4364    0.0000 C   0  0
   24.5794  -15.7429    0.0000 C   0  0
   22.5890  -15.7546    0.0000 C   0  0
   22.3853  -18.8448    0.0000 C   0  0
   21.1748  -16.7497    0.0000 C   0  0
   26.0052  -16.7380    0.0000 C   0  0
   24.8005  -18.8332    0.0000 N   0  0
   23.5784  -14.7536    0.0000 C   0  0
   21.1748  -19.5492    0.0000 C   0  0
   19.9642  -17.4423    0.0000 C   0  0
   27.2158  -17.4307    0.0000 C   0  0
   23.5843  -19.5432    0.0000 C   0  0
   26.0111  -19.5375    0.0000 C   0  0
   19.9642  -18.8448    0.0000 C   0  0
   28.4263  -16.7323    0.0000 C   0  0
   27.2216  -18.8275    0.0000 C   0  0
   18.7537  -19.5492    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  1  0
 16 19  1  0
  5 10  1  0
 12 16  2  0
M  END
> <Source_Id>
C07247
DB01105

> <Synonyms>
Sibutramine
Sibutramine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sibutramine

> <Canonical_Smiles>
CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2

> <MMDid>
4609

> <Molecular_Formula>
C17H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.17537671

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   30.8623  -17.4089    0.0000 C   0  0  2  0  0  0
   30.8623  -18.8057    0.0000 C   0  0
   32.2590  -18.8057    0.0000 N   0  0
   32.2590  -17.4089    0.0000 C   0  0  2  0  0  0
   33.5860  -19.2246    0.0000 C   0  0  2  0  0  0
   34.4240  -18.1072    0.0000 C   0  0
   33.5860  -16.9899    0.0000 S   0  0
   35.4017  -19.0850    0.0000 C   0  0
   35.4017  -17.1296    0.0000 C   0  0
   34.0748  -20.6215    0.0000 C   0  0
   35.4715  -20.6215    0.0000 O   0  0
   33.2368  -21.7389    0.0000 O   0  0
   29.6751  -16.7106    0.0000 N   0  0
   28.4878  -17.4089    0.0000 C   0  0
   29.6751  -19.5041    0.0000 O   0  0
   28.4878  -18.8057    0.0000 O   0  0
   27.2308  -16.7106    0.0000 C   0  0
   27.2308  -15.3139    0.0000 C   0  0
   26.0124  -14.6105    0.0000 C   0  0
   24.7941  -15.3139    0.0000 C   0  0
   24.7941  -16.7106    0.0000 C   0  0
   26.0124  -17.4140    0.0000 C   0  0
   23.5758  -17.4140    0.0000 C   0  0
   23.5758  -18.8208    0.0000 C   0  0
   24.7941  -19.5242    0.0000 C   0  0
   26.0124  -18.8208    0.0000 C   0  0
   28.4306  -14.6209    0.0000 O   0  0
   28.4306  -13.2141    0.0000 C   0  0
   29.6317  -12.5202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C07250
DB00607

> <Synonyms>
Nafcillin
Nafcillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nafcillin

> <Canonical_Smiles>
CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O

> <MMDid>
4610

> <Molecular_Formula>
C21H22N2O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.124944

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
   29.4000  -17.3600    0.0000 C   0  0  2  0  0  0
   29.4000  -16.0300    0.0000 C   0  0
   30.5900  -18.0600    0.0000 C   0  0  2  0  0  0
   28.2800  -17.9900    0.0000 C   0  0  1  0  0  0
   30.5900  -16.7300    0.0000 C   0  0
   28.2800  -15.4000    0.0000 C   0  0
   30.5900  -15.4000    0.0000 C   0  0
   31.7100  -17.3600    0.0000 C   0  0  1  0  0  0
   30.5900  -19.3200    0.0000 C   0  0
   27.0200  -16.6600    0.0000 O   0  0
   28.2800  -19.3200    0.0000 C   0  0  2  0  0  0
   32.8300  -16.7300    0.0000 C   0  0
   28.2800  -14.0700    0.0000 C   0  0
   31.7100  -16.1000    0.0000 C   0  0
   30.5900  -14.0700    0.0000 C   0  0
   32.8300  -18.0600    0.0000 N   0  0
   29.4000  -20.0200    0.0000 C   0  0
   27.2300  -20.0200    0.0000 O   0  0
   29.4700  -13.4400    0.0000 C   0  0
   27.2300  -13.4400    0.0000 O   0  0
   31.8500  -18.9700    0.0000 O   0  0
   34.2300  -18.0600    0.0000 C   0  0
   34.9300  -19.2500    0.0000 C   0  0
   34.5800  -20.5800    0.0000 C   0  0
   35.9100  -20.9300    0.0000 C   0  0
   36.2600  -19.6000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
  3 21  1  1
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 26  1  0
M  END
> <Source_Id>
C07251

> <Synonyms>
Nalbuphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nalbuphine

> <Canonical_Smiles>
O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c45

> <MMDid>
4611

> <Molecular_Formula>
C21H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.194009

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   29.4700  -17.8500    0.0000 C   0  0  2  0  0  0
   29.4700  -16.5200    0.0000 C   0  0
   30.6600  -18.4800    0.0000 C   0  0  2  0  0  0
   28.3500  -18.4100    0.0000 C   0  0  1  0  0  0
   30.6600  -17.2200    0.0000 C   0  0
   28.3500  -15.8900    0.0000 C   0  0
   30.6600  -15.8900    0.0000 C   0  0
   31.7800  -17.8500    0.0000 C   0  0  1  0  0  0
   30.6600  -19.7400    0.0000 C   0  0
   27.0200  -17.1500    0.0000 O   0  0
   28.3500  -19.7400    0.0000 C   0  0
   32.9000  -17.2200    0.0000 C   0  0
   28.3500  -14.5600    0.0000 C   0  0
   31.7800  -16.5900    0.0000 C   0  0
   30.6600  -14.5600    0.0000 C   0  0
   32.9000  -18.4800    0.0000 N   0  0
   29.4700  -20.4400    0.0000 C   0  0
   27.2300  -20.4400    0.0000 O   0  0
   29.5400  -13.9300    0.0000 C   0  0
   27.2300  -13.9300    0.0000 O   0  0
   31.9200  -19.3900    0.0000 O   0  0
   34.3000  -18.4800    0.0000 C   0  0
   35.0000  -19.7400    0.0000 C   0  0
   36.4000  -19.7400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
  3 21  1  1
 16 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source_Id>
C07252
DB01183

> <Synonyms>
Naloxone
Naloxone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Naloxone

> <Canonical_Smiles>
Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
4612

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   29.4000  -17.5000    0.0000 C   0  0  2  0  0  0
   29.4000  -16.1700    0.0000 C   0  0
   30.5900  -18.2000    0.0000 C   0  0  2  0  0  0
   28.2800  -18.1300    0.0000 C   0  0  1  0  0  0
   30.5900  -16.8700    0.0000 C   0  0
   28.2800  -15.5400    0.0000 C   0  0
   30.5900  -15.5400    0.0000 C   0  0
   31.7100  -17.5000    0.0000 C   0  0  1  0  0  0
   30.5900  -19.4600    0.0000 C   0  0
   27.0200  -16.8000    0.0000 O   0  0
   28.2800  -19.4600    0.0000 C   0  0
   32.8300  -16.8700    0.0000 C   0  0
   28.2800  -14.2100    0.0000 C   0  0
   31.7100  -16.2400    0.0000 C   0  0
   30.5900  -14.2100    0.0000 C   0  0
   32.8300  -18.2000    0.0000 N   0  0
   29.4000  -20.1600    0.0000 C   0  0
   29.4700  -13.5800    0.0000 C   0  0
   27.2300  -13.5800    0.0000 O   0  0
   31.8500  -19.1100    0.0000 O   0  0
   34.2300  -18.2000    0.0000 C   0  0
   34.9300  -19.3900    0.0000 C   0  0
   34.9300  -20.7900    0.0000 C   0  0
   36.1200  -20.0900    0.0000 C   0  0
   27.0900  -20.1600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 13 18  2  0
 13 19  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 18  1  0
  3 20  1  1
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 24  1  0
 11 25  2  0
M  END
> <Source_Id>
C07253
DB00704
DB05067

> <Synonyms>
Naltrexone
Naltrexone
VP004

> <Source>
KEGG_Compound
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Naltrexone

> <Canonical_Smiles>
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)CC[C@@]36O

> <MMDid>
4613

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   27.4712  -17.4882    0.0000 C   0  0  1  0  0  0
   26.2333  -18.1539    0.0000 C   0  0  1  0  0  0
   27.4187  -16.1394    0.0000 C   0  0  2  0  0  0
   29.7196  -17.5175    0.0000 C   0  0
   25.0712  -17.4708    0.0000 C   0  0  1  0  0  0
   26.2333  -19.5029    0.0000 C   0  0
   26.2509  -15.4620    0.0000 C   0  0
   28.5807  -15.4853    0.0000 C   0  0  2  0  0  0
   27.3719  -14.7963    0.0000 C   0  0
   29.7370  -16.1685    0.0000 C   0  0
   23.8975  -18.1422    0.0000 C   0  0  2  0  0  0
   25.0829  -16.1277    0.0000 C   0  0
   25.0595  -20.1744    0.0000 C   0  0
   28.6742  -13.8501    0.0000 O   0  0
   23.8917  -19.4912    0.0000 C   0  0
   22.7296  -17.4648    0.0000 C   0  0
   22.7296  -20.1686    0.0000 C   0  0
   21.5559  -18.1422    0.0000 C   0  0
   21.5559  -19.4912    0.0000 C   0  0
   20.3996  -20.1686    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  1  0
 11 16  1  6
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C07254
HMDB02725

> <Synonyms>
Nandrolone
Nandrolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nandrolone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O

> <MMDid>
4614

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   26.3186  -17.3950    0.0000 C   0  0
   25.1067  -18.1000    0.0000 C   0  0
   26.3302  -15.9968    0.0000 C   0  0
   27.5245  -18.1115    0.0000 N   0  0
   23.9708  -17.3893    0.0000 C   0  0
   25.1067  -19.4981    0.0000 C   0  0
   25.1243  -15.2977    0.0000 C   0  0
   27.5478  -15.3153    0.0000 C   0  0
   28.7421  -17.4183    0.0000 C   0  0
   27.5129  -19.5097    0.0000 C   0  0
   23.9067  -15.9911    0.0000 C   0  0
   22.6949  -18.0941    0.0000 O   0  0
   23.8892  -20.1972    0.0000 C   0  0
   28.7536  -16.0201    0.0000 C   0  0
   27.5652  -13.9171    0.0000 O   0  0
   29.9421  -18.1348    0.0000 C   0  0
   28.7188  -20.2205    0.0000 C   0  0
   22.6949  -15.2920    0.0000 C   0  0
   21.4775  -17.3893    0.0000 C   0  0
   22.6775  -19.4923    0.0000 C   0  0
   31.1655  -17.4417    0.0000 O   0  0
   29.9305  -19.5330    0.0000 O   0  0
   21.4775  -15.9911    0.0000 C   0  0
   22.6949  -13.8938    0.0000 O   0  0
   20.2715  -18.0941    0.0000 C   0  0
   19.0539  -17.3893    0.0000 O   0  0
   20.2715  -19.4981    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 16 21  1  0
 16 22  2  0
 18 23  1  0
 18 24  2  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
  7 11  2  0
  9 14  2  0
 19 23  2  0
M  END
> <Source_Id>
C07255
D05129
DB00716

> <Synonyms>
Nedocromil
Nedocromil (USAN/INN)
Nedocromil

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Nedocromil

> <Canonical_Smiles>
CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)O)C(=O)O

> <MMDid>
4615

> <Molecular_Formula>
C19H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.100504

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   22.2750  -18.7763    0.0000 N   0  0
   22.6772  -17.4303    0.0000 C   0  0
   23.4405  -19.5862    0.0000 C   0  0
   21.0573  -19.4815    0.0000 C   0  0
   24.0931  -17.4594    0.0000 N   0  0
   21.8147  -16.3174    0.0000 C   0  0
   24.5535  -18.7239    0.0000 N   0  0
   23.4755  -20.9907    0.0000 O   0  0
   19.8395  -18.7822    0.0000 C   0  0
   22.3567  -15.0120    0.0000 C   0  0
   25.6547  -19.4406    0.0000 C   0  0
   18.6216  -19.4872    0.0000 O   0  0
   26.7911  -18.7297    0.0000 C   0  0
   17.3978  -18.7822    0.0000 C   0  0
   27.9331  -19.4406    0.0000 C   0  0
   16.1800  -19.4872    0.0000 C   0  0
   17.3978  -17.3720    0.0000 C   0  0
   29.0577  -18.7006    0.0000 N   0  0
   14.9623  -18.7822    0.0000 C   0  0
   16.1800  -16.6728    0.0000 C   0  0
   29.0577  -17.2963    0.0000 C   0  0
   30.2699  -19.4058    0.0000 C   0  0
   14.9623  -17.3720    0.0000 C   0  0
   30.2699  -16.5912    0.0000 C   0  0
   31.4877  -18.7006    0.0000 C   0  0
   31.4877  -17.2963    0.0000 N   0  0
   32.7113  -16.5912    0.0000 C   0  0
   32.7113  -15.1810    0.0000 C   0  0
   33.9350  -17.2963    0.0000 C   0  0
   33.9350  -14.4760    0.0000 C   0  0
   35.1471  -16.5912    0.0000 C   0  0
   35.1471  -15.1810    0.0000 C   0  0
   33.9350  -13.0717    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 30 33  1  0
  5  7  1  0
 20 23  1  0
 25 26  1  0
 31 32  1  0
M  END
> <Source_Id>
C07256
DB01149

> <Synonyms>
Nefazodone
Nefazodone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nefazodone

> <Canonical_Smiles>
CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4

> <MMDid>
4616

> <Molecular_Formula>
C25H32ClN5O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.22445271

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   15.3410  -21.1623    0.0000 O   0  0
   16.5546  -21.8631    0.0000 C   0  0
   17.7683  -21.1623    0.0000 C   0  0
   18.9819  -21.8631    0.0000 C   0  0
   20.1956  -21.1623    0.0000 C   0  0
   21.4093  -21.8631    0.0000 N   0  0
   22.6229  -21.1623    0.0000 C   0  0  2  0  0  0
   23.8365  -21.8631    0.0000 C   0  0  1  0  0  0
   25.0502  -21.1623    0.0000 C   0  0
   26.2638  -21.8631    0.0000 N   0  0
   27.4776  -21.1623    0.0000 C   0  0  1  0  0  0
   28.6912  -21.8631    0.0000 C   0  0
   16.5546  -23.2645    0.0000 C   0  0
   17.7683  -23.9651    0.0000 C   0  0
   18.9819  -23.2645    0.0000 C   0  0
   20.1956  -19.7610    0.0000 O   0  0
   22.6229  -19.7609    0.0000 C   0  0
   23.8406  -19.0579    0.0000 S   0  0
   23.8406  -17.6590    0.0000 C   0  0
   25.0384  -16.9674    0.0000 C   0  0
   25.0383  -15.5659    0.0000 C   0  0
   23.8246  -14.8653    0.0000 C   0  0
   22.6268  -15.5570    0.0000 C   0  0
   22.6269  -16.9585    0.0000 C   0  0
   23.8365  -23.2644    0.0000 O   0  0
   27.4776  -19.7610    0.0000 C   0  0
   26.2531  -19.0540    0.0000 O   0  0
   28.6804  -19.0665    0.0000 N   0  0
   29.8718  -19.7544    0.0000 C   0  0
   31.0854  -20.4551    0.0000 C   0  0
   30.5724  -18.5408    0.0000 C   0  0
   29.1710  -20.9681    0.0000 C   0  0
   26.2638  -23.2645    0.0000 C   0  0
   27.4776  -23.9651    0.0000 C   0  0  2  0  0  0
   28.6912  -23.2645    0.0000 C   0  0  1  0  0  0
   27.4776  -25.3665    0.0000 C   0  0
   28.6912  -26.0672    0.0000 C   0  0
   29.9048  -25.3665    0.0000 C   0  0
   29.9048  -23.9651    0.0000 C   0  0
   17.7683  -19.7611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
  5 16  2  0
  7 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
  8 25  1  1
 11 26  1  6
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 10 33  1  0
 34 33  1  6
 34 35  1  0
 35 12  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 39  1  0
  3 40  1  0
M  END
> <Source_Id>
C07257
DB00220
DB05251

> <Synonyms>
Nelfinavir
Nelfinavir
VRX496

> <Source>
KEGG_Compound
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Nelfinavir

> <Canonical_Smiles>
Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C

> <MMDid>
4617

> <Molecular_Formula>
C32H45N3O4S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.313078

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   31.8354  -17.1460    0.0000 C   0  0
   33.0295  -16.4546    0.0000 C   0  0
   31.8411  -18.5227    0.0000 C   0  0
   30.6472  -16.4603    0.0000 O   0  0
   34.2177  -17.1460    0.0000 C   0  0
   33.0295  -19.2083    0.0000 C   0  0
   29.4588  -17.1516    0.0000 C   0  0
   34.2177  -18.5171    0.0000 C   0  0
   35.4117  -16.4546    0.0000 N   0  3
   28.2647  -16.4660    0.0000 N   0  0
   29.4588  -18.5285    0.0000 O   0  0
   37.0453  -15.5522    0.0000 C   0  0
   34.7604  -15.4148    0.0000 C   0  0
   36.2172  -17.6372    0.0000 C   0  0
   27.0821  -17.1574    0.0000 C   0  0
   28.2647  -15.0892    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
  6  8  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C07258
DB01400

> <Synonyms>
Neostigmine
Neostigmine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Neostigmine

> <Canonical_Smiles>
CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C

> <MMDid>
4618

> <Molecular_Formula>
C12H19N2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
223.145202

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   24.2608  -17.9141    0.0000 C   0  0
   25.4739  -17.2084    0.0000 C   0  0
   24.2608  -19.3198    0.0000 C   0  0
   23.0475  -17.2200    0.0000 C   0  0
   26.6813  -17.9083    0.0000 N   0  0
   25.4623  -15.8085    0.0000 N   0  0
   23.0475  -20.0196    0.0000 C   0  0
   25.4623  -20.0139    0.0000 O   0  0
   21.8401  -17.9141    0.0000 C   0  0
   27.9004  -17.2141    0.0000 C   0  0
   26.6813  -15.1086    0.0000 C   0  0
   21.8344  -19.3139    0.0000 C   0  0
   26.6696  -19.3139    0.0000 C   0  0
   20.6328  -17.2141    0.0000 S   0  0
   27.9644  -15.8143    0.0000 C   0  0
   29.2302  -17.6399    0.0000 C   0  0
   27.8711  -20.0139    0.0000 C   0  0
   19.4255  -17.9083    0.0000 N   0  0
   21.6243  -16.2168    0.0000 O   0  0
   19.6296  -16.2168    0.0000 O   0  0
   29.2244  -15.3711    0.0000 N   0  0
   30.0585  -16.5025    0.0000 N   0  0
   29.6559  -18.9640    0.0000 C   0  0
   19.4255  -19.3082    0.0000 C   0  0
   18.2123  -17.2025    0.0000 C   0  0
   29.6619  -14.0353    0.0000 C   0  0
   31.0150  -19.2498    0.0000 C   0  0
   18.2123  -20.0081    0.0000 C   0  0
   16.9992  -17.9083    0.0000 C   0  0
   31.4465  -20.5797    0.0000 C   0  0
   16.9992  -19.3082    0.0000 N   0  0
   15.7918  -20.0139    0.0000 C   0  0
   26.6684  -13.7200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 18 24  1  0
 18 25  1  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 31 32  1  0
  9 12  2  0
 11 15  1  0
 21 22  1  0
 29 31  1  0
 11 33  2  0
M  END
> <Source_Id>
C07259

> <Synonyms>
Sildenafil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sildenafil

> <Canonical_Smiles>
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4

> <MMDid>
4619

> <Molecular_Formula>
C22H30N6O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.204925

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.8241    0.0000    0.0000 O   0  0
    0.0034    0.0000    0.0000 Si  0  0
   -1.6483    0.0000    0.0000 Si  0  0
    0.8276    0.0000    0.0000 O   0  0
   -0.0034    0.8241    0.0000 C   0  0
   -0.0034   -0.8241    0.0000 C   0  0
   -2.4724    0.0034    0.0000 C   0  0
   -1.6517    0.8241    0.0000 C   0  0
   -1.6517   -0.8241    0.0000 C   0  0
    1.6517    0.0000    0.0000 Si  0  0
    1.6483    0.8241    0.0000 C   0  0
    2.4759    0.0000    0.0000 C   0  0
    1.6483   -0.8241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
M  END
> <Source_Id>
C07261

> <Synonyms>
Simethicone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Simethicone

> <Canonical_Smiles>
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C

> <MMDid>
4620

> <Molecular_Formula>
C8H24O2Si3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
3

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.108411

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   31.3600  -19.3200    0.0000 C   0  0
   30.5200  -18.2000    0.0000 C   0  0
   30.8700  -16.8700    0.0000 C   0  0
   32.1300  -16.3100    0.0000 N   0  0
   32.7600  -19.3200    0.0000 N   0  0
   33.3900  -16.9400    0.0000 C   0  0
   33.6700  -18.2700    0.0000 C   0  0
   29.8200  -15.8900    0.0000 N   0  0
   28.4900  -16.3100    0.0000 C   0  0
   28.1400  -17.6400    0.0000 C   0  0
   29.1900  -18.6200    0.0000 C   0  0
   35.0000  -18.6900    0.0000 C   0  0
   36.0500  -17.7800    0.0000 C   0  0
   35.7700  -16.3800    0.0000 C   0  0
   34.4400  -15.9600    0.0000 N   0  0
   30.7300  -20.5800    0.0000 O   0  0
   32.1300  -14.9100    0.0000 C   0  0
   35.2800  -20.0900    0.0000 C   0  0
   32.8300  -13.7200    0.0000 C   0  0
   31.4300  -13.7200    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  1 16  2  0
  4 17  1  0
 12 18  1  0
 19 20  1  0
 20 17  1  0
 17 19  1  0
M  END
> <Source_Id>
C07263
DB00238

> <Synonyms>
Nevirapine
Nevirapine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nevirapine

> <Canonical_Smiles>
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12

> <MMDid>
4621

> <Molecular_Formula>
C15H14N4O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.116761

$$$$

  SciTegic01210910582D

 35 37  0  0  0  0            999 V2000
   21.5145  -15.4877    0.0000 C   0  0
   21.5145  -16.8697    0.0000 C   0  0
   22.7040  -14.7996    0.0000 C   0  0
   20.3192  -14.7996    0.0000 C   0  0
   22.7157  -17.5578    0.0000 C   0  0
   20.3308  -17.5578    0.0000 C   0  0
   22.7040  -13.4177    0.0000 C   0  0
   23.9053  -15.4877    0.0000 C   0  0
   20.3192  -13.4177    0.0000 C   0  0
   19.1238  -15.4936    0.0000 C   0  0
   22.7216  -18.9340    0.0000 C   0  0
   20.3308  -18.9397    0.0000 C   0  0
   21.5145  -12.7297    0.0000 N   0  0
   23.9053  -12.7297    0.0000 C   0  0
   25.1007  -14.7996    0.0000 O   0  0
   23.9053  -16.8697    0.0000 O   0  0
   19.1238  -12.7297    0.0000 C   0  0
   17.9225  -14.7996    0.0000 O   0  0
   19.1238  -16.8697    0.0000 O   0  0
   21.5262  -19.6278    0.0000 C   0  0
   23.9227  -19.6278    0.0000 N   0  3
   26.2960  -15.4877    0.0000 C   0  0
   16.7271  -15.4936    0.0000 C   0  0
   25.4213  -18.6656    0.0000 O   0  0
   23.9518  -21.3188    0.0000 O   0  5
   27.4972  -14.7939    0.0000 C   0  0
   28.6866  -15.4877    0.0000 N   0  0
   29.8820  -14.7939    0.0000 C   0  0
   28.6925  -16.8697    0.0000 C   0  0
   31.0774  -15.4819    0.0000 C   0  0
   31.0774  -16.8638    0.0000 C   0  0
   32.2786  -14.7939    0.0000 C   0  0
   32.2786  -17.5519    0.0000 C   0  0
   33.4740  -15.4819    0.0000 C   0  0
   33.4740  -16.8638    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  1  0
 15 22  1  0
 18 23  1  0
 21 24  2  0
 21 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
  9 13  1  0
 12 20  2  0
 34 35  1  0
M  CHG  2  21   1  25  -1
M  END
> <Source_Id>
C07264
DB00622

> <Synonyms>
Nicardipine
Nicardipine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nicardipine

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C

> <MMDid>
4622

> <Molecular_Formula>
C26H29N3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.205637

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   25.0718  -15.8137    0.0000 C   0  0
   25.0602  -18.1895    0.0000 C   0  0
   23.9336  -15.1657    0.0000 C   0  0
   26.2101  -15.1657    0.0000 C   0  0
   23.9161  -18.8492    0.0000 C   0  0
   26.1927  -18.8492    0.0000 C   0  0
   23.9336  -13.8522    0.0000 C   0  0
   22.8010  -15.8137    0.0000 C   0  0
   26.2101  -13.8522    0.0000 C   0  0
   27.3427  -15.8137    0.0000 C   0  0
   23.9161  -20.1509    0.0000 C   0  0
   22.7953  -18.1895    0.0000 N   0  3
   26.1927  -20.1509    0.0000 C   0  0
   25.0718  -13.1984    0.0000 N   0  0
   22.8010  -13.1984    0.0000 C   0  0
   21.6687  -15.1657    0.0000 O   0  0
   22.8070  -17.0279    0.0000 O   0  0
   27.3427  -13.1984    0.0000 C   0  0
   28.4693  -15.1657    0.0000 O   0  0
   27.3427  -17.1271    0.0000 O   0  0
   25.0602  -20.8163    0.0000 C   0  0
   24.2896  -17.2029    0.0000 O   0  0
   20.9448  -19.4212    0.0000 O   0  5
   20.5362  -15.8137    0.0000 C   0  0
   29.6018  -15.8137    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  2  0
  9 18  1  0
 10 19  1  0
 10 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 16 24  1  0
 19 25  1  0
  9 14  1  0
 13 21  2  0
M  CHG  2  12   1  23  -1
M  END
> <Source_Id>
C07266
DB01115

> <Synonyms>
Nifedipine
Nifedipine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nifedipine

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C

> <MMDid>
4623

> <Molecular_Formula>
C17H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.116488

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   26.2694  -15.6084    0.0000 C   0  0
   26.2694  -17.0125    0.0000 C   0  0
   25.0525  -14.9064    0.0000 C   0  0
   27.4745  -14.9064    0.0000 C   0  0
   25.0525  -17.7086    0.0000 C   0  0
   27.4804  -17.7086    0.0000 C   0  0
   25.0525  -13.5141    0.0000 C   0  0
   23.8415  -15.6084    0.0000 C   0  0
   27.4745  -13.5141    0.0000 C   0  0
   28.6913  -15.6084    0.0000 C   0  0
   25.0525  -19.1127    0.0000 C   0  0
   27.4804  -19.1127    0.0000 C   0  0
   26.2694  -12.8120    0.0000 N   0  0
   23.8415  -12.8120    0.0000 C   0  0
   22.6305  -14.9064    0.0000 O   0  0
   23.8415  -17.0125    0.0000 O   0  0
   28.6913  -12.8120    0.0000 C   0  0
   29.9022  -14.9064    0.0000 O   0  0
   28.6913  -17.0066    0.0000 O   0  0
   26.2694  -19.8087    0.0000 C   0  0
   23.8475  -19.8147    0.0000 N   0  3
   21.4195  -15.6084    0.0000 C   0  0
   31.1132  -15.6084    0.0000 C   0  0
   22.6305  -19.1127    0.0000 O   0  0
   23.8475  -21.2070    0.0000 O   0  5
   20.2028  -14.9122    0.0000 C   0  0
   32.3242  -14.9064    0.0000 C   0  0
   31.0492  -17.0066    0.0000 C   0  0
   18.9918  -15.6142    0.0000 O   0  0
   17.7750  -14.9122    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  1  0
 15 22  1  0
 18 23  1  0
 21 24  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 26 29  1  0
 29 30  1  0
  9 13  1  0
 12 20  2  0
M  CHG  2  21   1  25  -1
M  END
> <Source_Id>
C07267
DB00393

> <Synonyms>
Nimodipine
Nimodipine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nimodipine

> <Canonical_Smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C

> <MMDid>
4624

> <Molecular_Formula>
C21H26N2O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.174003

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0379    0.0000 Fe  0  0
    0.6897    0.4655    0.0000 C   0  0
   -0.7276    0.5069    0.0000 C   0  0
    0.7241   -0.4345    0.0000 C   0  0
    0.0034    0.7586    0.0000 C   0  0
   -0.6897   -0.4000    0.0000 C   0  0
    0.0000   -0.8000    0.0000 N   0  0
    1.3793    0.8966    0.0000 N   0  0
   -1.4517    0.9793    0.0000 N   0  0
    1.4483   -0.9069    0.0000 N   0  0
    0.0069    1.4724    0.0000 N   0  0
   -1.3828   -0.8345    0.0000 N   0  0
    0.0034   -1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  3  0
  3  9  3  0
  4 10  3  0
  5 11  3  0
  6 12  3  0
  7 13  2  0
M  END
> <Source_Id>
C07269

> <Synonyms>
Nitroprusside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitroprusside

> <Canonical_Smiles>
O=N[Fe](C#N)(C#N)(C#N)(C#N)C#N

> <MMDid>
4625

> <Molecular_Formula>
C5FeN6O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.9529738

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   20.5374  -16.3329    0.0000 C   0  0
   20.9692  -17.6694    0.0000 N   0  0
   21.6753  -15.5101    0.0000 S   0  0
   19.3994  -15.6152    0.0000 C   0  0
   22.3756  -17.6694    0.0000 C   0  0
   22.8075  -16.3329    0.0000 C   0  0
   18.1505  -16.2630    0.0000 N   0  0
   23.5078  -18.4514    0.0000 C   0  0
   16.9658  -15.5101    0.0000 C   0  0
   18.1622  -17.6635    0.0000 C   0  0
   24.7273  -17.7452    0.0000 S   0  0
   25.9412  -18.4514    0.0000 C   0  0
   27.1492  -17.7452    0.0000 C   0  0
   28.3689  -18.4514    0.0000 N   0  0
   29.5826  -17.7452    0.0000 C   0  0
   30.8023  -18.4514    0.0000 C   0  0
   29.5826  -16.3446    0.0000 N   0  0
   32.0161  -17.7452    0.0000 N   0  3
   28.3689  -15.6443    0.0000 C   0  0
   33.2300  -18.4514    0.0000 O   0  0
   32.0161  -16.3446    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
  5  6  2  0
M  CHG  2  18   1  21  -1
M  END
> <Source_Id>
C07270
DB00585

> <Synonyms>
Nizatidine
Nizatidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nizatidine

> <Canonical_Smiles>
CN\C(=C/[N+](=O)[O-])\NCCSCc1csc(CN(C)C)n1

> <MMDid>
4626

> <Molecular_Formula>
C12H21N5O2S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.113667

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   12.0962   -9.3013    0.0000 C   0  0  3  0  0  0
   12.8108   -9.7116    0.0000 C   0  0  3  0  0  0
   12.8039   -8.8833    0.0000 O   0  0
   11.3748   -9.7116    0.0000 C   0  0
   12.0962   -8.4695    0.0000 C   0  0
   12.8108  -10.5433    0.0000 C   0  0
   11.3748  -10.5433    0.0000 C   0  0
   12.0962  -10.9579    0.0000 C   0  0  1  0  0  0
   12.0962  -11.7862    0.0000 C   0  0
   11.3782  -12.2000    0.0000 C   0  0
   12.8142  -12.2000    0.0000 C   0  0
  1  2  1  0
  1  3  1  4
  1  4  1  0
  1  5  1  0
  2  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
  2  3  1  4
  7  8  1  0
M  END
> <Source_Id>
C07271
LMPR0102090015

> <Synonyms>
Limonene-1,2-epoxide
 Limonene oxide
 (4R)-Limonene-1,2-epoxide
LMPR0102090015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Limonene-1,2-epoxide

> <Canonical_Smiles>
CC(=C)[C@@H]1CCC2(C)OC2C1

> <MMDid>
4627

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    0.6690   -0.0828    0.0000 C   0  0
    0.0000   -0.5655    0.0000 N   0  0
    0.4138    0.7034    0.0000 C   0  0
    1.4552   -0.3379    0.0000 O   0  0
   -0.6690   -0.0828    0.0000 C   0  0
   -0.4138    0.7034    0.0000 C   0  0
   -1.4552   -0.3379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  5  6  1  0
M  END
> <Source_Id>
C07272
MALEIMIDE

> <Synonyms>
Maleimide
 2,5-Pyrroledione
maleimide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Maleimide

> <Canonical_Smiles>
O=C1NC(=O)C=C1

> <MMDid>
4628

> <Molecular_Formula>
C4H3NO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
97.016379

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    0.6690   -0.0828    0.0000 C   0  0
    0.0000   -0.5655    0.0000 N   0  0
    0.4138    0.7034    0.0000 C   0  0
    1.4552   -0.3379    0.0000 O   0  0
   -0.6690   -0.0828    0.0000 C   0  0
   -0.4138    0.7034    0.0000 C   0  0
   -1.4552   -0.3379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  2  0
  5  6  1  0
M  END
> <Source_Id>
C07273

> <Synonyms>
Succinimide
 2,5-Pyrrolidinedione
 Butanimide
 2,5-Diketopyrrolidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Succinimide

> <Canonical_Smiles>
O=C1CCC(=O)N1

> <MMDid>
4629

> <Molecular_Formula>
C4H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.032029

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   29.8900  -19.7400    0.0000 C   0  0
   28.9800  -18.6200    0.0000 C   0  0
   29.3300  -17.2200    0.0000 C   0  0
   30.5900  -16.6600    0.0000 C   0  0
   31.2900  -19.7400    0.0000 C   0  0
   31.8500  -17.2900    0.0000 C   0  0
   32.1300  -18.6200    0.0000 C   0  0
   28.3500  -16.2400    0.0000 C   0  0
   27.0200  -16.6600    0.0000 C   0  0
   26.6700  -17.9900    0.0000 C   0  0
   27.6500  -18.9700    0.0000 C   0  0
   33.4600  -19.1100    0.0000 C   0  0
   34.5100  -18.1300    0.0000 C   0  0
   34.2300  -16.8000    0.0000 C   0  0
   32.9000  -16.3800    0.0000 C   0  0
   30.5900  -15.2600    0.0000 C   0  0
   31.7800  -14.6300    0.0000 C   0  0
   32.9700  -15.3300    0.0000 C   0  0
   34.1600  -14.6300    0.0000 N   0  0
   35.4200  -15.3300    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C07274
DB00540

> <Synonyms>
Nortriptyline
Nortriptyline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nortriptyline

> <Canonical_Smiles>
CNCCC=C1c2ccccc2CCc3ccccc13

> <MMDid>
4630

> <Molecular_Formula>
C19H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.167399

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000   -0.6172    0.0000 N   0  0
   -0.7138   -0.2069    0.0000 C   0  0
    0.7138   -0.2069    0.0000 C   0  0
   -0.7138    0.6172    0.0000 C   0  0
   -1.4276   -0.6207    0.0000 O   0  0
    0.7138    0.6172    0.0000 C   0  0
    1.4276   -0.6172    0.0000 O   0  0
    0.0000    1.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  8  1  0
M  END
> <Source_Id>
C07275
GLUTARIMIDE

> <Synonyms>
Glutarimide
 Piperidine-2,6-dione
 2,6-Diketopiperidine
glutarimide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glutarimide

> <Canonical_Smiles>
O=C1CCCC(=O)N1

> <MMDid>
4631

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    9.9411   -8.6972    0.0000 C   0  0  1  0  0  0
   10.6514   -9.1110    0.0000 C   0  0  2  0  0  0
    9.2197   -9.1110    0.0000 C   0  0
    9.3503   -8.1160    0.0000 C   0  0
   10.5168   -8.1111    0.0000 O   0  0
   10.6514   -9.9392    0.0000 C   0  0
    9.2197   -9.9392    0.0000 C   0  0
    9.9411  -10.3572    0.0000 C   0  0  1  0  0  0
    9.9411  -11.1856    0.0000 C   0  0
    9.2232  -11.5994    0.0000 C   0  0
   10.6549  -11.5994    0.0000 C   0  0
   11.3709   -8.6999    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
  7  8  1  0
  2 12  1  1
M  END
> <Source_Id>
C07276
LMPR0102090016

> <Synonyms>
Limonene-1,2-diol
 (1S,2S,4R)-Limonene-1,2-diol
LMPR0102090016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Limonene-1,2-diol

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1

> <MMDid>
4632

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    3.5069   -0.0655    0.0000 C   0  0  2  0  0  0
    3.7241    0.9483    0.0000 N   0  0
    2.8345    0.4207    0.0000 O   0  0
    3.2483   -0.8517    0.0000 C   0  0
    3.0069    1.3621    0.0000 C   0  0
    4.4345    1.3621    0.0000 C   0  0
    2.1655   -0.0655    0.0000 C   0  0  1  0  0  0
    2.4241   -0.8517    0.0000 C   0  0  1  0  0  0
    3.0069    2.1862    0.0000 N   0  0
    2.2931    0.9483    0.0000 O   0  0
    4.4345    2.1862    0.0000 C   0  0
    1.3828    0.1862    0.0000 C   0  0
    1.9379   -1.5207    0.0000 O   0  0
    3.7241    2.6000    0.0000 C   0  0
    5.1483    2.5966    0.0000 C   0  0
    0.6621   -0.2172    0.0000 O   0  0
    3.7241    3.4241    0.0000 O   0  0
   -0.1655   -0.2172    0.0000 P   0  0
   -0.9897   -0.2172    0.0000 O   0  0
   -0.1690    0.6069    0.0000 O   0  0
   -0.1690   -1.0414    0.0000 O   0  0
   -1.8138   -0.2172    0.0000 P   0  0
   -2.6379   -0.2172    0.0000 O   0  0
   -1.8172    0.6069    0.0000 O   0  0
   -1.8172   -1.0414    0.0000 O   0  0
   -3.3517   -0.6310    0.0000 C   0  0
   -3.3517   -1.4552    0.0000 C   0  0  1  0  0  0
   -4.0655   -0.2172    0.0000 O   0  0
   -4.0655   -1.8690    0.0000 C   0  0  2  0  0  0
   -2.6379   -1.8690    0.0000 O   0  0
   -4.7793   -0.6310    0.0000 C   0  0  1  0  0  0
   -4.7793   -1.4552    0.0000 C   0  0  2  0  0  0
   -4.0621   -2.6931    0.0000 O   0  0
   -5.4931   -0.2172    0.0000 C   0  0
   -5.4931   -1.8690    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C07277

> <Synonyms>
dTDP-D-fucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-fucose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
4633

> <Molecular_Formula>
C16H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.080847

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    0.5517    0.3793    0.0000 C   0  0  1  0  0  0
    1.2690    0.7966    0.0000 C   0  0  2  0  0  0
    0.5517   -0.4483    0.0000 O   0  0
   -0.1655    0.7966    0.0000 C   0  0  2  0  0  0
    1.2690    1.6241    0.0000 C   0  0  3  0  0  0
    1.9862    0.3793    0.0000 N   0  0
   -0.1655   -0.8586    0.0000 C   0  0  2  0  0  0
   -0.1655    1.6241    0.0000 C   0  0  2  0  0  0
   -0.8828    0.3793    0.0000 O   0  0
    0.5517    2.0414    0.0000 O   0  0
    1.9862    2.0414    0.0000 O   0  0
    2.7000    0.7931    0.0000 C   0  0
   -0.8828   -0.4448    0.0000 O   0  0
   -0.1655   -1.6862    0.0000 C   0  0  1  0  0  0
   -0.8828    2.0414    0.0000 C   0  0
    3.4172    0.3793    0.0000 C   0  0
    2.7034    1.6172    0.0000 O   0  0
   -1.5966   -0.8586    0.0000 C   0  0  1  0  0  0
   -0.8828   -2.1034    0.0000 C   0  0  2  0  0  0
    0.5517   -2.1034    0.0000 O   0  0
   -1.6035    1.6276    0.0000 O   0  0
   -1.5966   -1.6862    0.0000 C   0  0  1  0  0  0
   -2.3172   -0.4448    0.0000 C   0  0
   -0.8793   -2.9310    0.0000 O   0  0
   -2.3172   -2.1034    0.0000 O   0  0
   -3.0345   -0.8552    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  4
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  1
 22 25  1  1
 23 26  1  0
  8 10  1  0
 19 22  1  0
M  END
> <Source_Id>
C07278

> <Synonyms>
beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
4634

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.2862   -0.0621    0.0000 C   0  0
   -0.5448   -0.0621    0.0000 As  0  0
    1.0000    0.3552    0.0000 C   0  0
   -1.3724   -0.0621    0.0000 O   0  0
   -0.5448    0.7759    0.0000 O   0  0
   -0.5448   -0.8897    0.0000 O   0  0
    1.7207   -0.0621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C07279

> <Synonyms>
2-Aminoethylarsonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminoethylarsonate

> <Canonical_Smiles>
NCC[As](=O)(O)O

> <MMDid>
4635

> <Molecular_Formula>
C2H8AsNO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.9720154

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.6690    0.0828    0.0000 C   0  0
    0.0000    0.5690    0.0000 N   0  0
   -0.4138   -0.7034    0.0000 C   0  0
   -1.4552    0.3345    0.0000 O   0  0
    0.6690    0.0828    0.0000 C   0  0
    0.4138   -0.7034    0.0000 S   0  0
    1.4552    0.3345    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  2  0
  5  6  1  0
M  END
> <Source_Id>
C07280

> <Synonyms>
Rhodanine
 2-Thioxo-4-thiazolidinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodanine

> <Canonical_Smiles>
O=C1CSC(=S)N1

> <MMDid>
4636

> <Molecular_Formula>
C3H3NOS2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.965606

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    0.2655   -0.8276    0.0000 C   0  0  1  0  0  0
    0.9828   -0.4138    0.0000 C   0  0  2  0  0  0
    0.2586   -1.9172    0.0000 O   0  0
   -0.4517   -0.4138    0.0000 C   0  0  2  0  0  0
    0.9828    0.4172    0.0000 C   0  0  2  0  0  0
    1.7000   -0.8276    0.0000 O   0  0
   -0.7345   -2.5414    0.0000 C   0  0
   -0.4517    0.4172    0.0000 C   0  0  2  0  0  0
   -1.1690   -0.8310    0.0000 O   0  0
    1.6379    1.2862    0.0000 O   0  0
    0.2655    0.8276    0.0000 O   0  0
   -1.4517   -2.1241    0.0000 O   0  0
   -0.7345   -3.3724    0.0000 C   0  0  1  0  0  0
   -1.1690    0.8310    0.0000 C   0  0
    1.6552    2.4069    0.0000 C   0  0
   -2.1690   -2.5414    0.0000 C   0  0  1  0  0  0
   -1.4517   -3.7862    0.0000 C   0  0  2  0  0  0
   -0.0207   -3.7828    0.0000 O   0  0
   -1.8897    0.4172    0.0000 O   0  0
    0.9414    2.8241    0.0000 C   0  0  2  0  0  0
    2.3724    2.8241    0.0000 C   0  0  2  0  0  0
   -2.1690   -3.3724    0.0000 C   0  0  1  0  0  0
   -2.8862   -2.1241    0.0000 C   0  0
   -1.4517   -4.6172    0.0000 O   0  0
    0.9414    3.6552    0.0000 C   0  0  2  0  0  0
    0.2207    2.4069    0.0000 O   0  0
    2.3724    3.6552    0.0000 C   0  0  1  0  0  0
    3.0897    2.4138    0.0000 O   0  0
   -2.8862   -3.7862    0.0000 O   0  0
   -3.6034   -2.5414    0.0000 O   0  0
    1.6552    4.0724    0.0000 O   0  0
    0.2207    4.0724    0.0000 C   0  0
    3.0931    4.0690    0.0000 O   0  0
   -0.4966    3.6552    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  1
  5 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 14 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 16 23  1  1
 17 24  1  1
 20 25  1  0
 20 26  1  1
 21 27  1  0
 21 28  1  6
 22 29  1  1
 23 30  1  0
 25 31  1  0
 25 32  1  1
 27 33  1  1
 32 34  1  0
  8 11  1  0
 17 22  1  0
 27 31  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 12   1   2   3   4   5   6   8   9  10  11  14  19
M  SBL   1  2   6  14
M  SDI   1  4    1.2000    2.0000    2.0517    2.0000
M  SDI   1  4   -0.3690   -2.6207   -0.3690   -1.8000
M  END
> <Source_Id>
C07283

> <Synonyms>
(1->3)-beta-D-Galactopyranans
 (1->3)-beta-D-Galactans

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1->3)-beta-D-Galactopyranans

> <Canonical_Smiles>
OC[C@H]1OC(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
4637

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   25.7117   -6.6123    0.0000 C   0  0  1  0  0  0
   25.7117   -8.0114    0.0000 O   0  0
   24.4942   -5.9099    0.0000 C   0  0  2  0  0  0
   26.9233   -5.9099    0.0000 C   0  0  2  0  0  0
   24.5000   -8.7021    0.0000 C   0  0  2  0  0  0
   24.4942   -4.5110    0.0000 C   0  0  2  0  0  0
   23.2826   -6.6123    0.0000 O   0  0
   26.9233   -4.5110    0.0000 C   0  0  3  0  0  0
   28.1350   -6.6066    0.0000 O   0  0
   24.5000  -10.1010    0.0000 C   0  0  1  0  0  0
   23.2943   -8.0055    0.0000 O   0  0
   25.7117   -3.8086    0.0000 O   0  0
   23.2826   -3.8086    0.0000 C   0  0
   28.1350   -3.8086    0.0000 O   0  0
   23.2943  -10.8035    0.0000 C   0  0  2  0  0  0
   25.7174  -10.8035    0.0000 O   0  0
   22.0767   -8.7021    0.0000 C   0  0
   22.0709   -4.5051    0.0000 O   0  0
   22.0767  -10.1010    0.0000 C   0  0  2  0  0  0
   23.2943  -12.2024    0.0000 O   0  0
   20.8650  -10.8035    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  8 14  1  4
 10 15  1  0
 10 16  1  6
 11 17  1  0
 13 18  1  0
 15 19  1  0
 15 20  1  1
 19 21  1  1
  8 12  1  0
 17 19  1  0
M  END
> <Source_Id>
C07285

> <Synonyms>
Arabino-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arabino-galactose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <MMDid>
4638

> <Molecular_Formula>
C11H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10565

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -1.4345    0.0000    0.0000 C   0  0
   -0.7172    0.4172    0.0000 C   0  0
   -2.1483    0.4172    0.0000 C   0  0
   -1.4345   -0.8310    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7172    0.4172    0.0000 C   0  0
    1.4345    0.0000    0.0000 C   0  0
    1.4345   -0.8310    0.0000 C   0  0
    2.1483    0.4103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C07287
CPD-8170
CPD-7969

> <Synonyms>
Sulcatone
 6-Methylhept-5-en-2-one
 6-Methyl-5-hepten-2-one
sulcatone
6-methylheptan-5-ene-2-one

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sulcatone

> <Canonical_Smiles>
CC(=CCCC(=O)C)C

> <MMDid>
4639

> <Molecular_Formula>
C8H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.104465

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -1.4345    0.0000    0.0000 C   0  0
   -0.7172    0.4172    0.0000 C   0  0
   -2.1483    0.4172    0.0000 C   0  0
   -1.4345   -0.8310    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7172    0.4172    0.0000 C   0  0
    1.4345    0.0000    0.0000 C   0  0
    1.4345   -0.8310    0.0000 C   0  0
    2.1483    0.4103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C07288
CPD-8169

> <Synonyms>
Sulcatol
 6-Methylhept-5-en-2-ol
 6-Methyl-5-hepten-2-ol
sulcatol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sulcatol

> <Canonical_Smiles>
CC(O)CCC=C(C)C

> <MMDid>
4640

> <Molecular_Formula>
C8H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.120115

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   17.8232  -15.1264    0.0000 C   0  0
   17.1056  -14.7159    0.0000 C   0  0
   16.2770  -14.7194    0.0000 C   0  0
   15.5637  -15.1333    0.0000 C   0  0
   14.8461  -14.7263    0.0000 C   0  0
   14.1328  -15.1367    0.0000 C   0  0
   13.4152  -14.7297    0.0000 C   0  0
   12.7018  -15.1402    0.0000 C   0  0
   11.9844  -14.7332    0.0000 C   0  0
   11.2710  -15.1436    0.0000 C   0  0
   10.5534  -14.7366    0.0000 C   0  0
    9.8401  -15.1471    0.0000 O   0  0
   10.5500  -13.9081    0.0000 O   0  0
   18.5403  -14.7151    0.0000 C   0  0
   19.2500  -14.2958    0.0000 C   0  0
   19.9625  -13.8833    0.0000 C   0  0
   20.6746  -14.2893    0.0000 C   0  0
   21.3829  -13.8726    0.0000 C   0  0
   22.0992  -14.2828    0.0000 C   0  0
   22.8076  -13.8661    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1  2  1  0
 14 15  3  0
  2  3  2  0
 15 16  1  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  1  0
 18 19  1  0
  6  7  1  0
 19 20  1  0
M  END
> <Source_Id>
C07289
LMFA01030742

> <Synonyms>
Crepenynate
 (9Z)-Octadec-9-en-12-ynoate
 (Z)-9-Octadecen-12-ynoic acid
 Crepenynic acid
LMFA01030742

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Crepenynate

> <Canonical_Smiles>
CCCCCC#CC\C=C/CCCCCCCC(=O)O

> <MMDid>
4641

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   -0.1000    0.1517    0.0000 C   0  0
   -0.0897    0.9724    0.0000 C   0  0
    0.6034   -0.2690    0.0000 C   0  0
   -0.8207   -0.2552    0.0000 C   0  0
   -0.7966    1.3931    0.0000 C   0  0
    0.6276    1.3690    0.0000 O   0  0
    1.3172    0.1310    0.0000 C   0  0
    0.5897   -1.0931    0.0000 O   0  0
   -1.5276    0.1690    0.0000 C   0  0
   -0.8310   -1.0793    0.0000 O   0  0
   -1.5172    0.9931    0.0000 C   0  0
    1.3310    0.9483    0.0000 C   0  0
    2.0241   -0.2897    0.0000 C   0  0
   -2.2483   -0.2345    0.0000 C   0  0
   -2.2241    1.4172    0.0000 O   0  0
    2.7414    0.1241    0.0000 C   0  0
    2.0241   -1.1138    0.0000 C   0  0
   -2.9586    0.1897    0.0000 C   0  0
   -2.9448    1.0172    0.0000 C   0  0
    3.4517   -0.2897    0.0000 C   0  0
    2.7414    0.9483    0.0000 O   0  0
    2.7414   -1.5276    0.0000 C   0  0
   -3.6793   -0.2103    0.0000 C   0  0
    3.4517   -1.1138    0.0000 C   0  0
   -4.3862    0.2138    0.0000 C   0  0
   -3.6897   -1.0379    0.0000 C   0  0
    4.1655   -1.5276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
  7 12  2  0
  9 11  1  0
 22 24  2  0
M  END
> <Source_Id>
C07290
7-O-METHYLLUTEONE

> <Synonyms>
7-O-Methylluteone
7-O-methylluteone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
7-O-Methylluteone

> <Canonical_Smiles>
COc1cc2OC=C(C(=O)c2c(O)c1CC=C(C)C)c3ccc(O)cc3O

> <MMDid>
4642

> <Molecular_Formula>
C21H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.12599

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 As  0  0
   -0.0034   -0.8241    0.0000 C   0  0
    0.8345    0.0000    0.0000 O   0  0
   -0.8241    0.0000    0.0000 O   0  0
   -0.0034    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
M  END
> <Source_Id>
C07294

> <Synonyms>
Methylarsonate
 Methylarsonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylarsonate

> <Canonical_Smiles>
C[As](=O)(O)O

> <MMDid>
4643

> <Molecular_Formula>
CH5AsO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.9454664

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.0828    0.0448    0.0000 As  0  0
   -0.7966    0.4586    0.0000 C   0  0
    0.9621    0.5000    0.0000 O   0  0
   -0.0828   -1.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C07295

> <Synonyms>
Methylarsonite

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylarsonite

> <Canonical_Smiles>
C[As](O)O

> <MMDid>
4644

> <Molecular_Formula>
CH5AsO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.9505514

$$$$

  SciTegic01210910582D

 65 67  0  0  1  0            999 V2000
   -0.8103    2.3310    0.0000 N   0  0
   -0.9931    1.1552    0.0000 C   0  0  2  0  0  0
   -1.6828    2.3310    0.0000 C   0  0
   -0.8034    2.8379    0.0000 C   0  0
   -1.4069    1.4552    0.0000 O   0  0
   -1.1448    0.6793    0.0000 C   0  0  1  0  0  0
   -1.6828    2.8379    0.0000 C   0  0
   -2.1241    2.0724    0.0000 N   0  0
   -1.2448    3.0931    0.0000 N   0  0
   -1.8207    1.1621    0.0000 C   0  0  1  0  0  0
   -1.6586    0.6793    0.0000 C   0  0  1  0  0  0
   -0.8483    0.2724    0.0000 O   0  0
   -2.1241    3.0862    0.0000 C   0  0
   -2.5621    2.3310    0.0000 C   0  0
   -2.2897    1.3103    0.0000 C   0  0
   -1.9172    0.3207    0.0000 O   0  0
   -2.5621    2.8379    0.0000 N   0  0
   -2.1241    3.5897    0.0000 N   0  0
   -2.9793    0.9862    0.0000 O   0  0
   -2.4517    0.3241    0.0000 P   0  0
   -3.7828    0.9759    0.0000 P   0  0
   -2.4138    0.8000    0.0000 O   0  0
   -2.9414    0.3138    0.0000 O   0  0
   -2.4448   -0.1069    0.0000 O   0  0
   -3.7828   -0.0897    0.0000 O   0  0
   -3.7897    1.4655    0.0000 O   0  0
   -4.2828    0.9862    0.0000 O   0  0
   -3.7759   -1.1138    0.0000 P   0  0
   -3.2138   -1.1138    0.0000 O   0  0
   -3.7862   -1.7103    0.0000 O   0  0
   -4.2414   -1.1172    0.0000 O   0  0
   -2.8207   -0.8552    0.0000 C   0  0
   -2.3828   -1.1069    0.0000 C   0  0
   -1.9483   -0.8552    0.0000 C   0  0
   -2.3931   -1.5000    0.0000 C   0  0
   -2.3897   -0.5138    0.0000 C   0  0
   -1.5138   -1.1069    0.0000 C   0  0
   -1.9483   -0.3517    0.0000 O   0  0
   -1.0793   -0.8552    0.0000 N   0  0
   -1.5138   -1.6069    0.0000 O   0  0
   -0.6414   -1.1069    0.0000 C   0  0
   -0.2034   -0.8552    0.0000 C   0  0
    0.2310   -1.1069    0.0000 C   0  0
    0.6655   -0.8552    0.0000 N   0  0
    0.2310   -1.6069    0.0000 O   0  0
    1.1000   -1.1069    0.0000 C   0  0
    1.5379   -0.8552    0.0000 C   0  0
    1.9724   -1.1069    0.0000 S   0  0
    2.4069   -0.8552    0.0000 C   0  0
    2.8414   -1.1035    0.0000 C   0  0
    2.4069   -0.3483    0.0000 O   0  0
    3.3103   -0.8310    0.0000 C   0  0
    3.7793   -1.1000    0.0000 C   0  0
    4.2448   -0.8310    0.0000 C   0  0
    3.7793   -1.6448    0.0000 C   0  0
    4.7138   -1.1000    0.0000 C   0  0
    5.1828   -0.8276    0.0000 C   0  0
    5.6517   -1.0966    0.0000 C   0  0
    6.1207   -0.8241    0.0000 C   0  0
    5.6517   -1.6379    0.0000 C   0  0
    6.5862   -1.0931    0.0000 C   0  0
    7.0552   -0.8207    0.0000 C   0  0
    7.5241   -1.0897    0.0000 C   0  0
    7.9931   -0.8207    0.0000 C   0  0
    7.5241   -1.6310    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C07296

> <Synonyms>
4,8,12-Trimethyltridecanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,8,12-Trimethyltridecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
4645

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210910582D

 69 71  0  0  1  0            999 V2000
   -1.1069    2.2172    0.0000 N   0  0
   -1.2759    1.1241    0.0000 C   0  0  1  0  0  0
   -1.9172    2.2172    0.0000 C   0  0
   -1.1000    2.6862    0.0000 C   0  0
   -1.4172    0.6828    0.0000 C   0  0  1  0  0  0
   -1.6621    1.4034    0.0000 O   0  0
   -1.9172    2.6862    0.0000 C   0  0
   -2.3276    1.9759    0.0000 N   0  0
   -1.5103    2.9241    0.0000 N   0  0
   -1.8931    0.6828    0.0000 C   0  0  1  0  0  0
   -1.1414    0.3069    0.0000 O   0  0
   -2.0448    1.1310    0.0000 C   0  0  1  0  0  0
   -2.3276    2.9207    0.0000 C   0  0
   -2.7310    2.2172    0.0000 C   0  0
   -2.1345    0.3517    0.0000 O   0  0
   -2.4828    1.2655    0.0000 C   0  0
   -2.7310    2.6862    0.0000 N   0  0
   -2.3276    3.3862    0.0000 N   0  0
   -2.6310    0.3517    0.0000 P   0  0
   -3.1207    0.9655    0.0000 O   0  0
   -2.6586    0.8379    0.0000 O   0  0
   -3.0862    0.3414    0.0000 O   0  0
   -2.6241   -0.0483    0.0000 O   0  0
   -3.8655    0.9586    0.0000 P   0  0
   -3.8655   -0.0310    0.0000 O   0  0
   -3.8724    1.4138    0.0000 O   0  0
   -4.3345    0.9655    0.0000 O   0  0
   -3.8621   -0.9862    0.0000 P   0  0
   -3.3414   -0.9862    0.0000 O   0  0
   -3.8724   -1.5345    0.0000 O   0  0
   -4.2966   -0.9862    0.0000 O   0  0
   -2.9724   -0.7414    0.0000 C   0  0
   -2.5690   -0.9759    0.0000 C   0  0
   -2.1655   -0.7414    0.0000 C   0  0
   -2.5759   -1.3414    0.0000 C   0  0
   -2.5724   -0.4241    0.0000 C   0  0
   -1.7586   -0.9759    0.0000 C   0  0
   -2.1655   -0.2759    0.0000 O   0  0
   -1.3552   -0.7414    0.0000 N   0  0
   -1.7586   -1.4414    0.0000 O   0  0
   -0.9483   -0.9759    0.0000 C   0  0
   -0.5448   -0.7414    0.0000 C   0  0
   -0.1414   -0.9759    0.0000 C   0  0
    0.2621   -0.7414    0.0000 N   0  0
   -0.1414   -1.4414    0.0000 O   0  0
    0.6690   -0.9759    0.0000 C   0  0
    1.0759   -0.7414    0.0000 C   0  0
    1.4793   -0.9759    0.0000 S   0  0
    1.8828   -0.7414    0.0000 C   0  0
    2.2862   -0.9759    0.0000 C   0  0
    1.8828   -0.2724    0.0000 O   0  0
    2.7207   -0.7241    0.0000 C   0  0
    2.2862   -1.4793    0.0000 C   0  0
    3.1552   -0.9724    0.0000 C   0  0
    2.7207   -0.2172    0.0000 O   0  0
    3.5897   -0.7207    0.0000 C   0  0
    4.0241   -0.9690    0.0000 C   0  0
    4.4621   -0.7172    0.0000 C   0  0
    4.0276   -1.4724    0.0000 C   0  0
    4.8966   -0.9655    0.0000 C   0  0
    5.3310   -0.7138    0.0000 C   0  0
    5.7655   -0.9655    0.0000 C   0  0
    6.2000   -0.7138    0.0000 C   0  0
    5.7655   -1.4690    0.0000 C   0  0
    6.6345   -0.9621    0.0000 C   0  0
    7.0690   -0.7103    0.0000 C   0  0
    7.5069   -0.9621    0.0000 C   0  0
    7.9414   -0.7103    0.0000 C   0  0
    7.5069   -1.4655    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C07297
HMDB02057

> <Synonyms>
3-Oxopristanoyl-CoA
Pristanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxopristanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
4646

> <Molecular_Formula>
C40H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.371095

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.1931   -0.1103    0.0000 C   0  0
   -0.1931    0.7172    0.0000 C   0  0  2  0  0  0
   -0.9138   -0.5276    0.0000 C   0  0
    0.5172   -0.5276    0.0000 C   0  0
    0.5207    1.1276    0.0000 C   0  0
   -0.9103    1.1310    0.0000 O   0  0
   -0.9138   -1.3586    0.0000 C   0  0
    0.5172   -1.3586    0.0000 C   0  0
    1.2414    0.7172    0.0000 N   0  0
    0.5241    1.9586    0.0000 O   0  0
   -0.1931   -1.7690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  8 11  2  0
M  END
> <Source_Id>
C07301

> <Synonyms>
(R)-Mandelamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Mandelamide

> <Canonical_Smiles>
NC(=O)[C@H](O)c1ccccc1

> <MMDid>
4647

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   -0.3724    3.0552    0.0000 N   0  0
   -0.6172    1.5035    0.0000 C   0  0  2  0  0  0
   -1.5276    3.0552    0.0000 C   0  0
   -0.3655    3.7207    0.0000 C   0  0
   -1.1621    1.8966    0.0000 O   0  0
   -0.8172    0.8793    0.0000 C   0  0  1  0  0  0
   -1.5276    3.7207    0.0000 C   0  0
   -2.1103    2.7138    0.0000 N   0  0
   -0.9483    4.0586    0.0000 N   0  0
   -1.7069    1.5103    0.0000 C   0  0  1  0  0  0
   -1.4931    0.8793    0.0000 C   0  0  1  0  0  0
   -0.4276    0.3448    0.0000 O   0  0
   -2.1103    4.0517    0.0000 C   0  0
   -2.6828    3.0552    0.0000 C   0  0
   -2.3241    1.7069    0.0000 C   0  0
   -1.8345    0.4034    0.0000 O   0  0
   -2.6828    3.7207    0.0000 N   0  0
   -2.1103    4.7138    0.0000 N   0  0
   -3.2345    1.2793    0.0000 O   0  0
   -2.5379    0.4069    0.0000 P   0  0
   -4.2931    1.2655    0.0000 P   0  0
   -2.4897    1.0379    0.0000 O   0  0
   -3.1897    0.3931    0.0000 O   0  0
   -2.5310   -0.1621    0.0000 O   0  0
   -4.2931   -0.1379    0.0000 O   0  0
   -4.3000    1.9138    0.0000 O   0  0
   -4.9552    1.2793    0.0000 O   0  0
   -4.2862   -1.4897    0.0000 P   0  0
   -3.5483   -1.4897    0.0000 O   0  0
   -4.2966   -2.2724    0.0000 O   0  0
   -4.9000   -1.4931    0.0000 O   0  0
   -3.0241   -1.1448    0.0000 C   0  0
   -2.4517   -1.4759    0.0000 C   0  0
   -1.8759   -1.1448    0.0000 C   0  0
   -2.4621   -1.9966    0.0000 C   0  0
   -2.4586   -0.6966    0.0000 C   0  0
   -1.3000   -1.4759    0.0000 C   0  0
   -1.8759   -0.4828    0.0000 O   0  0
   -0.7276   -1.1448    0.0000 N   0  0
   -1.3000   -2.1379    0.0000 O   0  0
   -0.1552   -1.4759    0.0000 C   0  0
    0.4207   -1.1448    0.0000 C   0  0
    0.9931   -1.4759    0.0000 C   0  0
    1.5690   -1.1448    0.0000 N   0  0
    0.9931   -2.1379    0.0000 O   0  0
    2.1448   -1.4759    0.0000 C   0  0
    2.7172   -1.1448    0.0000 C   0  0
    3.2931   -1.4759    0.0000 S   0  0
    3.8655   -1.1448    0.0000 C   0  0
    4.4379   -1.4759    0.0000 C   0  0
    3.8655   -0.4793    0.0000 O   0  0
    5.0172   -1.1448    0.0000 C   0  0
    5.5931   -1.4759    0.0000 C   0  0
    5.0172   -0.4793    0.0000 O   0  0
    6.1690   -1.1448    0.0000 C   0  0
    5.5897   -2.1414    0.0000 C   0  0
    6.7448   -1.4759    0.0000 C   0  0
    6.1655   -2.4759    0.0000 C   0  0
    6.7448   -2.1414    0.0000 C   0  0
    7.3207   -1.1448    0.0000 O   0  0
    7.3207   -2.4759    0.0000 O   0  0
    7.3172   -3.1414    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  2  0
 55 57  2  0
 56 58  1  0
 57 59  1  0
 57 60  1  0
 59 61  1  0
 61 62  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 58 59  2  0
M  END
> <Source_Id>
C07302

> <Synonyms>
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA

> <Canonical_Smiles>
COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
4648

> <Molecular_Formula>
C31H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
961.173125

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   -0.3655    2.8931    0.0000 N   0  0
   -0.5966    1.4103    0.0000 C   0  0  2  0  0  0
   -1.4655    2.8931    0.0000 C   0  0
   -0.3552    3.5310    0.0000 C   0  0
   -1.1207    1.7897    0.0000 O   0  0
   -0.7862    0.8172    0.0000 C   0  0  1  0  0  0
   -1.4655    3.5310    0.0000 C   0  0
   -2.0207    2.5655    0.0000 N   0  0
   -0.9138    3.8517    0.0000 N   0  0
   -1.6379    1.4172    0.0000 C   0  0  1  0  0  0
   -1.4345    0.8172    0.0000 C   0  0  1  0  0  0
   -0.4138    0.3034    0.0000 O   0  0
   -2.0207    3.8448    0.0000 C   0  0
   -2.5690    2.8931    0.0000 C   0  0
   -2.2276    1.6035    0.0000 C   0  0
   -1.7586    0.3621    0.0000 O   0  0
   -2.5690    3.5310    0.0000 N   0  0
   -2.0207    4.4759    0.0000 N   0  0
   -3.0966    1.1966    0.0000 O   0  0
   -2.4310    0.3655    0.0000 P   0  0
   -4.1069    1.1862    0.0000 P   0  0
   -2.4690    0.9241    0.0000 O   0  0
   -3.0517    0.3483    0.0000 O   0  0
   -2.4241   -0.1793    0.0000 O   0  0
   -4.1069   -0.1586    0.0000 O   0  0
   -4.1172    1.8035    0.0000 O   0  0
   -4.7414    1.1966    0.0000 O   0  0
   -4.1000   -1.4483    0.0000 P   0  0
   -3.3966   -1.4483    0.0000 O   0  0
   -4.1138   -2.1966    0.0000 O   0  0
   -4.6897   -1.4483    0.0000 O   0  0
   -2.8966   -1.1172    0.0000 C   0  0
   -2.3483   -1.4345    0.0000 C   0  0
   -1.8000   -1.1172    0.0000 C   0  0
   -2.3586   -1.9310    0.0000 C   0  0
   -2.3552   -0.6897    0.0000 C   0  0
   -1.2517   -1.4345    0.0000 C   0  0
   -1.8000   -0.4862    0.0000 O   0  0
   -0.7034   -1.1172    0.0000 N   0  0
   -1.2517   -2.0655    0.0000 O   0  0
   -0.1552   -1.4345    0.0000 C   0  0
    0.3966   -1.1172    0.0000 C   0  0
    0.9414   -1.4345    0.0000 C   0  0
    1.4897   -1.1172    0.0000 N   0  0
    0.9414   -2.0655    0.0000 O   0  0
    2.0414   -1.4345    0.0000 C   0  0
    2.5862   -1.1172    0.0000 C   0  0
    3.1379   -1.4345    0.0000 S   0  0
    3.6862   -1.1172    0.0000 C   0  0
    4.2345   -1.4345    0.0000 C   0  0
    3.6862   -0.4828    0.0000 O   0  0
    4.7828   -1.1172    0.0000 C   0  0
    5.3345   -1.4345    0.0000 C   0  0
    4.7828   -0.4828    0.0000 O   0  0
    5.8828   -1.1172    0.0000 C   0  0
    5.3345   -2.0724    0.0000 C   0  0
    6.4345   -1.4379    0.0000 C   0  0
    5.8828   -2.3897    0.0000 C   0  0
    6.4345   -2.0724    0.0000 C   0  0
    6.9828   -1.1172    0.0000 O   0  0
    6.9828   -2.3897    0.0000 O   0  0
    7.5345   -1.4379    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  2  0
 55 57  2  0
 56 58  1  0
 57 59  1  0
 57 60  1  0
 59 61  1  0
 60 62  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 58 59  2  0
M  END
> <Source_Id>
C07303

> <Synonyms>
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA
 3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
4649

> <Molecular_Formula>
C31H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
961.173125

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    7.5958   -2.9667    0.0000 C   0  0  1  0  0  0
    6.8904   -2.5501    0.0000 C   0  0
    8.3082   -2.5570    0.0000 N   0  0
    6.8939   -1.7309    0.0000 C   0  0
    6.1884   -2.9632    0.0000 C   0  0
    8.3117   -1.7378    0.0000 C   0  0
    7.6027   -1.3246    0.0000 C   0  0
    6.1884   -1.3212    0.0000 C   0  0
    5.4719   -2.5501    0.0000 C   0  0
    5.4719   -1.7309    0.0000 C   0  0
    4.7595   -2.9598    0.0000 O   0  0
    4.7595   -1.3212    0.0000 O   0  0
    8.3036   -5.5828    0.0000 C   0  0  2  0  0  0
    8.3036   -4.7807    0.0000 C   0  0  1  0  0  0
    8.9960   -5.9889    0.0000 C   0  0  2  0  0  0
    7.6154   -5.9786    0.0000 C   0  0
    8.9960   -4.3815    0.0000 C   0  0
    7.5987   -4.3732    0.0000 C   0  0
    9.5669   -6.9074    0.0000 O   0  0
    9.6911   -5.5828    0.0000 O   0  0
    6.9306   -5.5759    0.0000 C   0  0
    9.6911   -4.7807    0.0000 C   0  0
    8.9926   -3.5857    0.0000 C   0  0
    8.5518   -7.3999    0.0000 C   0  0  2  0  0  0
    9.6807   -3.1863    0.0000 O   0  0
    8.2967   -3.1898    0.0000 O   0  0
    7.8595   -7.0005    0.0000 O   0  0
    8.5518   -8.1915    0.0000 C   0  0  1  0  0  0
   10.3655   -3.5857    0.0000 C   0  0
    7.1712   -7.3999    0.0000 C   0  0  1  0  0  0
    7.8595   -8.5943    0.0000 C   0  0  2  0  0  0
    9.2435   -8.5943    0.0000 O   0  0
    7.1712   -8.1915    0.0000 C   0  0  2  0  0  0
    6.4900   -7.0005    0.0000 C   0  0
    7.8595   -9.3859    0.0000 O   0  0
    6.4900   -8.5943    0.0000 O   0  0
    5.8768   -7.5137    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
  6  7  1  0
  9 10  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  1
 15 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 24 19  1  1
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  0
 30 34  1  1
 31 35  1  1
 33 36  1  6
 34 37  1  0
 20 22  1  0
 31 33  1  0
  1 18  1  1
M  END
> <Source_Id>
C07304

> <Synonyms>
Deacetylisoipecoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deacetylisoipecoside

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]3NCCc4cc(O)c(O)cc34

> <MMDid>
4650

> <Molecular_Formula>
C25H33NO11

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.205364

$$$$

  SciTegic01210910582D

 71 75  0  0  0  0            999 V2000
   28.5471  -22.7591    0.0000 C   0  0
   27.8410  -23.9662    0.0000 C   0  0
   28.5335  -25.1812    0.0000 C   0  0
   29.9318  -25.1890    0.0000 C   0  0
   30.6378  -23.9818    0.0000 C   0  0
   29.9454  -22.7669    0.0000 C   0  0
   30.3847  -21.4319    0.0000 N   0  0
   29.2508  -20.6073    0.0000 C   0  0
   28.1170  -21.4319    0.0000 C   0  0
   20.8593  -14.4148    0.0000 N   0  0
   22.0736  -15.1137    0.0000 C   0  0
   23.2877  -14.4148    0.0000 C   0  0
   24.5020  -15.1137    0.0000 S   0  0
   25.7163  -14.4148    0.0000 S   0  0
   26.9234  -15.1137    0.0000 C   0  0
   28.1375  -14.4148    0.0000 C   0  0
   29.3518  -15.1137    0.0000 N   0  0
   22.0736  -16.5257    0.0000 C   0  0
   20.8559  -17.2246    0.0000 O   0  0
   30.5701  -14.4163    0.0000 C   0  0
   31.7869  -15.1166    0.0000 C   0  0
   30.5718  -13.0114    0.0000 O   0  0
   31.7852  -16.5286    0.0000 N   0  0
   33.0052  -14.4192    0.0000 C   0  0
   34.2219  -15.1196    0.0000 O   0  0
   33.0069  -13.0143    0.0000 C   0  0
   30.5669  -17.2259    0.0000 C   0  0
   30.5652  -18.6237    0.0000 C   0  0
   29.3501  -16.5257    0.0000 O   0  0
   29.3467  -19.3353    0.0000 N   0  0
   28.1301  -18.6279    0.0000 C   0  0
   26.9117  -19.3324    0.0000 C   0  0
   28.1318  -17.2230    0.0000 O   0  0
   25.7020  -18.6251    0.0000 N   0  0
   24.4837  -19.3295    0.0000 C   0  0
   23.2669  -18.6222    0.0000 C   0  0
   22.0485  -19.3267    0.0000 C   0  0
   23.2686  -17.2173    0.0000 N   0  0
   24.4820  -20.7273    0.0000 O   0  0
   22.0468  -20.7244    0.0000 C   0  0
   28.1375  -13.0170    0.0000 C   0  0
   29.3481  -12.3181    0.0000 O   0  0
   26.9272  -12.3181    0.0000 N   0  0
   26.9272  -10.9204    0.0000 C   0  0
   25.7166  -10.2215    0.0000 C   0  0
   28.1375  -10.2215    0.0000 C   0  0
   29.3378  -10.9134    0.0000 O   0  0
   24.5061  -10.9204    0.0000 C   0  0
   25.7166   -8.8237    0.0000 O   0  0
   19.6498  -15.1154    0.0000 C   0  0
   18.4384  -14.4180    0.0000 C   0  0
   19.6516  -16.5132    0.0000 O   0  0
   18.4365  -13.0202    0.0000 N   0  0
   17.2287  -15.1186    0.0000 C   0  0
   20.8398  -21.4174    0.0000 C   0  0
   20.8381  -22.8151    0.0000 C   0  0
   22.0478  -23.5156    0.0000 C   0  0
   23.2591  -22.8180    0.0000 C   0  0
   23.2608  -21.4203    0.0000 C   0  0
   26.9082  -20.7302    0.0000 C   0  0
   31.7769  -19.3204    0.0000 C   0  0
   32.9861  -18.6191    0.0000 C   0  0
   34.1980  -19.3158    0.0000 C   0  0
   35.4071  -18.6146    0.0000 C   0  0
   36.6191  -19.3112    0.0000 N   0  0
   16.0173  -14.4212    0.0000 C   0  0
   16.0085  -13.0306    0.0000 C   0  0
   14.7970  -12.3334    0.0000 C   0  0
   13.5875  -13.0338    0.0000 C   0  0
   13.5894  -14.4316    0.0000 C   0  0
   14.8008  -15.1289    0.0000 C   0  0
 36 38  1  0
 12 13  1  0
 35 39  2  0
 21 24  1  0
 37 40  1  0
  6  1  2  0
 16 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
  6  7  1  0
 44 45  1  0
  7  8  1  0
 44 46  1  0
  8  9  2  0
 46 47  1  0
  9  1  1  0
 45 48  1  0
  1  2  1  0
 45 49  1  0
  2  3  2  0
 10 50  1  0
  3  4  1  0
 50 51  1  0
  4  5  2  0
 50 52  2  0
  5  6  1  0
 51 53  1  0
 16 17  1  0
 51 54  1  0
 24 25  1  0
 24 26  1  0
 11 18  1  0
 23 27  1  0
 13 14  1  0
 40 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 40  1  0
 27 28  1  0
 32 60  1  0
 60  9  1  0
 18 19  2  0
 28 61  1  0
 27 29  2  0
 61 62  1  0
 18 38  1  0
 62 63  1  0
 28 30  1  0
 63 64  1  0
 11 12  1  0
 64 65  1  0
 30 31  1  0
 54 66  1  0
 17 20  1  0
 31 32  1  0
 14 15  1  0
 31 33  2  0
 20 21  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 66  1  0
 32 34  1  0
 10 11  1  0
 34 35  1  0
 20 22  2  0
 35 36  1  0
 15 16  1  0
 36 37  1  0
 21 23  1  0
M  END
> <Source_Id>
C07306
DB00104

> <Synonyms>
Octreotide
 D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide
Octreotide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Octreotide

> <Canonical_Smiles>
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1

> <MMDid>
4651

> <Molecular_Formula>
C49H66N10O10S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.440482

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   12.7250   -7.8208    0.0000 C   0  0  2  0  0  0
   12.0154   -7.4043    0.0000 C   0  0
   13.4374   -7.4112    0.0000 N   0  0
   12.0189   -6.5850    0.0000 C   0  0
   11.3134   -7.8173    0.0000 C   0  0
   13.4409   -6.5919    0.0000 C   0  0
   12.7319   -6.1788    0.0000 C   0  0
   11.3134   -6.1754    0.0000 C   0  0
   10.6010   -7.4043    0.0000 C   0  0
   10.6010   -6.5850    0.0000 C   0  0
    9.8845   -7.8139    0.0000 O   0  0
    9.8845   -6.1754    0.0000 O   0  0
   13.4328  -10.4370    0.0000 C   0  0  2  0  0  0
   13.4328   -9.6307    0.0000 C   0  0  1  0  0  0
   14.1210  -10.8431    0.0000 C   0  0  2  0  0  0
   12.7445  -10.8328    0.0000 C   0  0
   14.1210   -9.2315    0.0000 C   0  0
   12.7279   -9.2232    0.0000 C   0  0
   14.6961  -11.7616    0.0000 O   0  0
   14.8203  -10.4370    0.0000 O   0  0
   12.0556  -10.4301    0.0000 C   0  0
   14.8203   -9.6307    0.0000 C   0  0
   14.1176   -8.4398    0.0000 C   0  0
   13.6768  -12.2540    0.0000 C   0  0  2  0  0  0
   14.8099   -8.0405    0.0000 O   0  0
   13.4259   -8.0440    0.0000 O   0  0
   12.9887  -11.8547    0.0000 O   0  0
   13.6768  -13.0457    0.0000 C   0  0  1  0  0  0
   15.4947   -8.4398    0.0000 C   0  0
   12.3004  -12.2540    0.0000 C   0  0  1  0  0  0
   12.9887  -13.4484    0.0000 C   0  0  2  0  0  0
   14.3727  -13.4484    0.0000 O   0  0
   12.3004  -13.0457    0.0000 C   0  0  2  0  0  0
   11.6150  -11.8547    0.0000 C   0  0
   12.9887  -14.2401    0.0000 O   0  0
   11.6150  -13.4484    0.0000 O   0  0
   11.0060  -12.3678    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
  6  7  1  0
  9 10  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  1
 15 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 24 19  1  1
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  0
 30 34  1  1
 31 35  1  1
 33 36  1  6
 34 37  1  0
 20 22  1  0
 31 33  1  0
  1 18  1  6
M  END
> <Source_Id>
C07307

> <Synonyms>
Deacetylipecoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deacetylipecoside

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]3NCCc4cc(O)c(O)cc34

> <MMDid>
4652

> <Molecular_Formula>
C25H33NO11

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.205364

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   22.1900  -16.2400    0.0000 C   0  0
   23.3800  -16.9400    0.0000 C   0  0
   22.1900  -14.7700    0.0000 C   0  0
   20.9300  -16.9400    0.0000 C   0  0
   24.5700  -16.2400    0.0000 C   0  0
   23.3800  -18.3400    0.0000 O   0  0
   20.9300  -14.0700    0.0000 C   0  0
   19.7400  -16.2400    0.0000 C   0  0
   25.8300  -16.9400    0.0000 N   0  0
   19.7400  -14.7700    0.0000 C   0  0
   27.0200  -16.2400    0.0000 C   0  0
   18.5500  -14.0700    0.0000 N   0  0
   28.2100  -16.9400    0.0000 C   0  0
   27.0200  -14.8400    0.0000 C   0  0
   17.2900  -14.7700    0.0000 S   0  0
   16.1000  -14.0700    0.0000 C   0  0
   18.5500  -15.5400    0.0000 O   0  0
   16.2400  -15.5400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
  8 10  2  0
M  END
> <Source_Id>
C07309
DB00489

> <Synonyms>
Sotalol
Sotalol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sotalol

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
4653

> <Molecular_Formula>
C12H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.119464

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   28.2976  -16.1582    0.0000 C   0  0  2  0  0  0
   27.0958  -16.8292    0.0000 C   0  0  2  0  0  0
   29.4642  -16.8582    0.0000 C   0  0
   29.4059  -15.3591    0.0000 O   0  0
   27.1950  -15.3533    0.0000 C   0  0
   27.0784  -18.2059    0.0000 C   0  0  1  0  0  0
   25.9176  -16.1408    0.0000 C   0  0
   26.4017  -15.4290    0.0000 C   0  0
   29.4468  -18.2292    0.0000 C   0  0
   28.9917  -14.0524    0.0000 C   0  0
   27.6209  -14.0466    0.0000 C   0  0
   25.8942  -18.8825    0.0000 C   0  0  1  0  0  0
   24.7217  -16.8175    0.0000 C   0  0
   29.8026  -12.9499    0.0000 O   0  0
   24.7100  -18.1883    0.0000 C   0  0  2  0  0  0
   25.8942  -20.2533    0.0000 C   0  0  1  0  0  0
   23.5199  -18.8709    0.0000 C   0  0  2  0  0  0
   24.6983  -20.9417    0.0000 C   0  0
   27.0784  -20.9476    0.0000 S   0  0
   23.5142  -20.2417    0.0000 C   0  0
   22.3300  -18.1825    0.0000 C   0  0
   23.5082  -17.4942    0.0000 C   0  0
   28.2683  -20.2593    0.0000 C   0  0
   22.3300  -20.9359    0.0000 C   0  0
   21.1398  -18.8709    0.0000 C   0  0
   29.4525  -20.9476    0.0000 C   0  0
   28.2743  -18.8825    0.0000 O   0  0
   21.1398  -20.2417    0.0000 C   0  0
   19.9499  -20.9359    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
 12  6  1  6
  7 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  0
 17 22  1  1
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 28 29  2  0
  6  9  1  1
 10 11  1  0
 15 13  1  1
 18 20  1  0
 25 28  1  0
M  END
> <Source_Id>
C07310
DB00421

> <Synonyms>
Spironolactone
Spironolactone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Spironolactone

> <Canonical_Smiles>
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13

> <MMDid>
4654

> <Molecular_Formula>
C24H32O4S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.202131

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   25.4449  -17.0275    0.0000 C   0  0  1  0  0  0
   26.6319  -17.6474    0.0000 C   0  0  2  0  0  0
   24.2462  -17.7057    0.0000 C   0  0  2  0  0  0
   25.4449  -15.6768    0.0000 C   0  0
   27.8189  -17.0275    0.0000 C   0  0  1  0  0  0
   26.6319  -19.0565    0.0000 C   0  0
   24.2462  -19.0565    0.0000 C   0  0  1  0  0  0
   23.0709  -17.0275    0.0000 C   0  0
   24.2462  -16.3375    0.0000 C   0  0
   26.6319  -14.9926    0.0000 C   0  0
   27.8189  -15.6768    0.0000 C   0  0  2  0  0  0
   30.1520  -17.0217    0.0000 C   0  0
   25.4449  -19.7290    0.0000 C   0  0
   23.0709  -19.7290    0.0000 C   0  0
   21.8782  -17.7057    0.0000 C   0  0
   28.9767  -14.9869    0.0000 C   0  0  1  0  0  0
   27.8189  -14.3612    0.0000 C   0  0
   30.1520  -15.6709    0.0000 C   0  0
   21.8782  -19.0565    0.0000 C   0  0
   20.6912  -17.1738    0.0000 C   0  0
   30.1754  -14.2852    0.0000 C   0  0
   28.9650  -13.3795    0.0000 O   0  0
   20.4631  -19.5244    0.0000 N   0  0
   19.6211  -18.1736    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  6
 16 22  1  1
 19 23  1  0
 20 24  2  0
  7 13  1  0
 10 11  1  0
 15 19  2  0
 16 18  1  0
 23 24  1  0
M  END
> <Source_Id>
C07311
HMDB03116

> <Synonyms>
Stanozolol
 Androstanazole
Stanozolol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stanozolol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
4655

> <Molecular_Formula>
C21H32N2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.251463

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   24.0605  -18.5450    0.0000 C   0  0  2  0  0  0
   25.3846  -18.1175    0.0000 N   0  0
   22.9197  -17.7260    0.0000 O   0  0
   23.6158  -19.8847    0.0000 C   0  0
   26.3744  -19.1066    0.0000 C   0  0
   25.7595  -16.7737    0.0000 C   0  0
   21.7846  -18.5450    0.0000 C   0  0  1  0  0  0
   22.2176  -19.8847    0.0000 C   0  0
   27.7304  -18.7630    0.0000 N   0  0
   25.9978  -20.4501    0.0000 O   0  0
   27.1165  -16.4126    0.0000 C   0  0
   20.4508  -18.1237    0.0000 C   0  0
   28.1018  -17.4132    0.0000 C   0  0
   27.5495  -15.0758    0.0000 C   0  0
   19.4092  -19.0539    0.0000 O   0  0
   29.4465  -17.0633    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  9 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
  7  8  1  0
 11 13  1  0
M  END
> <Source_Id>
C07312
DB00649

> <Synonyms>
Stavudine
 d4T
 2',3'-Didehydro-3'-deoxythimidine
 Sanilvudine
Stavudine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Stavudine

> <Canonical_Smiles>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <MMDid>
4656

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   28.9277  -19.7690    0.0000 C   0  0  2  0  0  0
   27.7156  -20.4683    0.0000 C   0  0  2  0  0  0
   28.9277  -18.3703    0.0000 C   0  0  2  0  0  0
   30.1341  -20.4683    0.0000 N   0  0
   26.4975  -19.7690    0.0000 C   0  0  1  0  0  0
   27.7156  -21.8670    0.0000 O   0  0
   27.7156  -17.6650    0.0000 O   0  0
   30.1341  -17.6650    0.0000 O   0  0
   31.3405  -19.7631    0.0000 C   0  0
   26.4975  -18.3703    0.0000 C   0  0  2  0  0  0
   25.2854  -20.4683    0.0000 O   0  0
   32.5527  -20.4508    0.0000 N   0  0
   31.3347  -18.3644    0.0000 O   0  0
   25.2854  -17.6650    0.0000 C   0  0
   33.7649  -19.7573    0.0000 C   0  0
   32.5468  -21.8554    0.0000 N   0  0
   24.0615  -18.3527    0.0000 O   0  0
   31.3405  -22.5451    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 12 15  1  0
 12 16  1  0
 14 17  1  0
  7 10  1  0
 16 18  2  0
M  END
> <Source_Id>
C07313
DB00428

> <Synonyms>
Streptozocin
 Zanosar
Streptozocin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Streptozocin

> <Canonical_Smiles>
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
4657

> <Molecular_Formula>
C8H15N3O7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.091002

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   24.4392  -16.7846    0.0000 C   0  0
   25.6534  -16.0725    0.0000 S   0  0
   24.4449  -18.1858    0.0000 C   0  0
   23.2248  -16.0840    0.0000 C   0  0
   26.8618  -16.7730    0.0000 N   0  0
   24.6493  -15.0800    0.0000 O   0  0
   26.6400  -15.0800    0.0000 O   0  0
   23.2307  -18.8863    0.0000 C   0  0
   22.0807  -16.7905    0.0000 C   0  0
   28.0703  -16.0667    0.0000 C   0  0
   22.0163  -18.1917    0.0000 C   0  0
   29.2787  -16.7673    0.0000 O   0  0
   28.3679  -14.7063    0.0000 N   0  0
   20.7904  -18.8804    0.0000 N   0  0
   30.3178  -15.8330    0.0000 C   0  0
   29.7457  -14.5604    0.0000 N   0  0
   31.7190  -15.8272    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
  9 11  2  0
 15 16  2  0
M  END
> <Source_Id>
C07315

> <Synonyms>
Sulfamethoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfamethoxazole

> <Canonical_Smiles>
Cc1oc(NS(=O)(=O)c2ccc(N)cc2)nn1

> <MMDid>
4658

> <Molecular_Formula>
C9H10N4O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.047362

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   28.3837  -14.8490    0.0000 C   0  0
   29.5179  -14.1825    0.0000 S   0  0
   28.3837  -16.1643    0.0000 C   0  0
   27.2437  -14.1825    0.0000 C   0  0
   30.6638  -14.8490    0.0000 N   0  0
   28.3779  -13.2470    0.0000 O   0  0
   30.6989  -13.2470    0.0000 O   0  0
   27.2437  -16.8190    0.0000 C   0  0
   26.1096  -14.8490    0.0000 C   0  0
   31.8038  -14.1825    0.0000 C   0  0
   26.1096  -16.1643    0.0000 C   0  0
   31.7921  -12.8670    0.0000 C   0  0
   32.9438  -14.8373    0.0000 N   0  0
   24.9637  -16.8190    0.0000 N   0  0
   32.9321  -12.2063    0.0000 C   0  0
   34.0838  -14.1766    0.0000 C   0  0
   23.6424  -16.1234    0.0000 N   0  0
   34.0780  -12.8613    0.0000 C   0  0
   22.3504  -16.8718    0.0000 C   0  0
   22.3504  -18.3683    0.0000 C   0  0
   21.0585  -16.1234    0.0000 C   0  0
   21.0585  -19.1166    0.0000 C   0  0
   19.7604  -16.8718    0.0000 C   0  0
   19.7664  -18.3683    0.0000 C   0  0
   21.0585  -20.6134    0.0000 C   0  0
   18.4685  -19.1226    0.0000 O   0  0
   22.3563  -21.3615    0.0000 O   0  0
   19.7664  -21.3615    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
  9 11  2  0
 16 18  2  0
 23 24  2  0
M  END
> <Source_Id>
C07316
D00448

> <Synonyms>
Sulfasalazine
 Salicylazosulfapyridine
 Salazosulfapyridine
Salazosulfapyridine (JP15)
 Sulfasalazine (USP/INN)
 Azulfidine (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfasalazine

> <Canonical_Smiles>
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3

> <MMDid>
4659

> <Molecular_Formula>
C18H14N4O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.068492

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   28.3134  -24.7568    0.0000 C   0  0
   27.4748  -23.6388    0.0000 C   0  0
   26.1703  -24.0581    0.0000 N   0  0
   26.1703  -25.5023    0.0000 N   0  0
   27.4748  -25.9215    0.0000 C   0  0
   22.4901  -21.9615    0.0000 C   0  0
   22.4901  -23.3591    0.0000 C   0  0
   23.7013  -24.0581    0.0000 C   0  0
   24.9125  -23.3591    0.0000 C   0  0
   24.9125  -21.9615    0.0000 C   0  0
   23.7013  -21.2628    0.0000 C   0  0
   22.4901  -26.2011    0.0000 C   0  0
   22.4901  -27.5987    0.0000 C   0  0
   23.7013  -28.2974    0.0000 C   0  0
   24.9125  -27.5987    0.0000 C   0  0
   24.9125  -26.2011    0.0000 C   0  0
   23.7013  -25.5023    0.0000 C   0  0
   27.8940  -22.3343    0.0000 O   0  0
   27.8940  -27.2259    0.0000 O   0  0
   29.4948  -25.4820    0.0000 C   0  0
   30.7073  -24.7819    0.0000 C   0  0
   31.9198  -25.4820    0.0000 S   0  0
   33.1323  -24.7819    0.0000 C   0  0
   34.3449  -25.4820    0.0000 C   0  0
   35.5574  -24.7819    0.0000 C   0  0
   35.5574  -23.3818    0.0000 C   0  0
   34.3449  -22.6818    0.0000 C   0  0
   33.1323  -23.3818    0.0000 C   0  0
   31.9198  -26.8821    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  9  3  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 16  4  1  0
  2 18  2  0
  5 19  2  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 22 29  2  0
M  END
> <Source_Id>
C07317
D00449
DB01138

> <Synonyms>
Sulfinpyrazone
 Sulfoxyphenylpyrazolidine
Sulfinpyrazone (JP15/USP/INN)
 Anturane (TN)
Sulfinpyrazone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sulfinpyrazone

> <Canonical_Smiles>
O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4

> <MMDid>
4660

> <Molecular_Formula>
C23H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.119464

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   24.9727  -17.2487    0.0000 C   0  0
   26.1606  -16.5498    0.0000 S   0  0
   24.9727  -18.7161    0.0000 C   0  0
   23.7148  -16.5498    0.0000 C   0  0
   27.4184  -17.2487    0.0000 N   0  0
   25.1822  -15.5715    0.0000 O   0  0
   27.1389  -15.5715    0.0000 O   0  0
   23.7847  -19.4149    0.0000 C   0  0
   22.5269  -17.3185    0.0000 C   0  0
   28.6064  -16.5498    0.0000 C   0  0
   22.5269  -18.7161    0.0000 C   0  0
   21.3389  -19.3450    0.0000 N   0  0
   29.7475  -17.3566    0.0000 O   0  0
   30.8676  -16.5206    0.0000 N   0  0
   30.4185  -15.1972    0.0000 C   0  0
   29.0211  -15.2152    0.0000 C   0  0
   31.2152  -14.0706    0.0000 C   0  0
   28.1901  -14.1018    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
  9 11  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 16  2  0
 15 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C07318
D00450
DB00263

> <Synonyms>
Sulfisoxazole
Sulfisoxazole (JP15/USP)
 Sulfafurazole (INN)
 Gantrisin (TN)
Sulfisoxazole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sulfisoxazole

> <Canonical_Smiles>
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

> <MMDid>
4661

> <Molecular_Formula>
C11H13N3O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.067763

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   27.5550  -17.9600    0.0000 C   0  0
   27.5609  -19.3636    0.0000 C   0  0
   28.8886  -17.5290    0.0000 C   0  0
   26.3496  -17.2496    0.0000 C   0  0
   28.8944  -19.7886    0.0000 N   0  0
   26.3438  -20.0565    0.0000 C   0  0
   29.7097  -18.6531    0.0000 C   0  0
   29.2031  -16.1606    0.0000 C   0  0
   25.1325  -17.9543    0.0000 C   0  0
   25.1384  -19.3576    0.0000 C   0  0
   30.5365  -15.7472    0.0000 C   0  0
   23.9154  -17.2612    0.0000 C   0  0
   30.8452  -14.3846    0.0000 N   0  0
   22.7101  -17.9659    0.0000 S   0  0
   32.1787  -13.9710    0.0000 C   0  0
   29.8203  -13.4353    0.0000 C   0  0
   21.5047  -17.2671    0.0000 N   0  0
   23.7001  -18.9675    0.0000 O   0  0
   21.7142  -18.9675    0.0000 O   0  0
   20.2933  -17.9717    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 14 19  2  0
 17 20  1  0
  5  7  1  0
  9 10  2  0
M  END
> <Source_Id>
C07319
HMDB05037
D00451
DB00669

> <Synonyms>
Sumatriptan
Sumatriptan
Sumatriptan (JAN/USP/INN)
 Imigran (TN)
 Imitrex (TN)
Sumatriptan

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Sumatriptan

> <Canonical_Smiles>
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

> <MMDid>
4662

> <Molecular_Formula>
C14H21N3O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.135448

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   28.3224  -25.4481    0.0000 C   0  0
   27.1306  -26.1491    0.0000 C   0  0
   28.3224  -24.0460    0.0000 C   0  0
   29.5142  -26.1491    0.0000 C   0  0
   25.9388  -25.4481    0.0000 C   0  0
   27.1306  -27.5512    0.0000 O   0  0
   29.5142  -23.4151    0.0000 C   0  0
   30.7059  -25.5182    0.0000 C   0  0
   25.4481  -24.1161    0.0000 C   0  0
   24.7471  -26.2894    0.0000 S   0  0
   30.7761  -24.0460    0.0000 C   0  0
   24.0460  -24.0460    0.0000 C   0  0
   23.6254  -25.4481    0.0000 C   0  0
   31.9678  -23.4151    0.0000 C   0  0
   33.1596  -24.1161    0.0000 C   0  0
   31.9678  -22.0130    0.0000 C   0  0
   33.1596  -25.5182    0.0000 O   0  0
   34.3514  -23.4151    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
  8 11  1  0
 12 13  2  0
M  END
> <Source_Id>
C07320
D00452
DB00870

> <Synonyms>
Suprofen
Suprofen (JAN/USP/INN)
 Profenal (TN)
Suprofen

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Suprofen

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2

> <MMDid>
4663

> <Molecular_Formula>
C14H12O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.050716

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   26.3139  -17.3790    0.0000 C   0  0
   25.1010  -18.0788    0.0000 C   0  0
   26.3139  -15.9796    0.0000 C   0  0
   27.5267  -18.0788    0.0000 N   0  0
   23.8881  -17.3790    0.0000 C   0  0
   25.1010  -19.4782    0.0000 O   0  0
   27.5267  -15.2798    0.0000 C   0  0
   25.1010  -15.2798    0.0000 C   0  0
   28.7396  -17.3790    0.0000 C   0  0
   27.5267  -19.4782    0.0000 C   0  0
   22.6753  -18.0788    0.0000 N   0  0
   23.8881  -15.9796    0.0000 C   0  0
   26.3139  -20.1779    0.0000 C   0  0
   28.7396  -15.9796    0.0000 C   0  0
   27.5267  -13.8804    0.0000 O   0  0
   28.7396  -20.1779    0.0000 C   0  0
   21.4624  -17.3790    0.0000 C   0  0
   22.6753  -19.4782    0.0000 C   0  0
   22.6753  -15.2798    0.0000 F   0  0
   29.9525  -15.2798    0.0000 C   0  0
   20.2495  -18.0788    0.0000 C   0  0
   21.4624  -20.1779    0.0000 C   0  0
   29.9525  -13.8804    0.0000 O   0  0
   31.1653  -15.9796    0.0000 O   0  0
   20.2495  -19.4782    0.0000 N   0  0
   19.0367  -20.1779    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  2  0
 20 24  1  0
 21 25  1  0
 25 26  1  0
  8 12  2  0
  9 14  2  0
 10 13  1  0
 22 25  1  0
M  END
> <Source_Id>
C07321
D00453
DB01165
DB03034

> <Synonyms>
Ofloxacin
Ofloxacin (JP15/USP/INN)
 OFLX
 Floxin (TN)
Ofloxacin
Dextrofloxacine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Ofloxacin

> <Canonical_Smiles>
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O

> <MMDid>
4664

> <Molecular_Formula>
C18H20FN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.1437852

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   21.0395  -15.0650    0.0000 C   0  0
   22.3075  -14.4863    0.0000 N   0  0
   23.5586  -15.1112    0.0000 C   0  0
   23.8463  -16.4692    0.0000 C   0  0
   20.7065  -16.4319    0.0000 C   0  0
   22.9638  -17.5566    0.0000 N   0  0
   21.5646  -17.5360    0.0000 C   0  0
   25.1756  -16.9020    0.0000 C   0  0
   26.2151  -15.9674    0.0000 C   0  0
   25.9274  -14.6094    0.0000 C   0  0
   24.5981  -14.1765    0.0000 C   0  0
   19.8424  -14.3259    0.0000 S   0  0
   18.7696  -15.2360    0.0000 C   0  0
   19.3036  -16.5376    0.0000 C   0  0
   17.3942  -14.9012    0.0000 C   0  0
   20.9254  -18.8179    0.0000 N   0  0
   19.5254  -18.8179    0.0000 C   0  0
   18.8254  -20.0303    0.0000 C   0  0
   19.5254  -21.2428    0.0000 N   0  0
   20.9254  -21.2428    0.0000 C   0  0
   21.6254  -20.0303    0.0000 C   0  0
   18.8405  -22.4284    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  3 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
  5 14  1  0
 13 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C07322
HMDB05012
D00454

> <Synonyms>
Olanzapine
Olanzapine
Olanzapine (JAN/USAN/INN)
 Zyprexa (TN)

> <Source>
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Olanzapine

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24

> <MMDid>
4665

> <Molecular_Formula>
C17H20N4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.140867

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   26.8943  -17.3420    0.0000 C   0  0
   26.8593  -18.7453    0.0000 C   0  0
   25.6831  -16.6432    0.0000 N   0  0
   28.1229  -16.6780    0.0000 C   0  0
   28.0589  -19.4731    0.0000 C   0  0
   24.4777  -17.3420    0.0000 N   0  0
   29.3224  -17.4001    0.0000 C   0  0
   29.3576  -18.7976    0.0000 C   0  0
   28.0940  -20.8766    0.0000 C   0  0
   23.2607  -16.6490    0.0000 C   0  0
   30.4871  -19.5314    0.0000 O   0  0
   29.2235  -21.5985    0.0000 O   0  0
   26.7953  -21.5404    0.0000 O   0  0
   23.2607  -15.2457    0.0000 C   0  0
   22.0553  -17.3420    0.0000 C   0  0
   22.0553  -14.5410    0.0000 C   0  0
   20.8383  -16.6490    0.0000 C   0  0
   20.8383  -15.2457    0.0000 C   0  0
   22.0553  -13.1434    0.0000 C   0  0
   19.6212  -14.5410    0.0000 O   0  0
   20.8440  -12.4448    0.0000 O   0  0
   23.2664  -12.4505    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
  7  8  2  0
 17 18  2  0
M  END
> <Source_Id>
C07323

> <Synonyms>
Olsalazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Olsalazine

> <Canonical_Smiles>
OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(=O)O

> <MMDid>
4666

> <Molecular_Formula>
C14H10N2O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.053888

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   28.0145  -18.0994    0.0000 C   0  0
   28.7224  -16.8882    0.0000 C   0  0
   26.5054  -17.8069    0.0000 N   0  0
   28.7107  -19.3163    0.0000 C   0  0
   27.7746  -15.8467    0.0000 N   0  0
   30.1209  -16.8999    0.0000 C   0  0
   26.4991  -16.4084    0.0000 C   0  0
   30.1092  -19.3223    0.0000 C   0  0
   30.8113  -18.1111    0.0000 C   0  0
   25.2880  -15.7122    0.0000 S   0  0
   30.8054  -20.5334    0.0000 O   0  0
   24.0768  -16.4143    0.0000 C   0  0
   25.2880  -14.3137    0.0000 O   0  0
   32.2039  -20.5392    0.0000 C   0  0
   22.8656  -15.7122    0.0000 C   0  0
   21.6545  -16.4143    0.0000 C   0  0
   22.8656  -14.3137    0.0000 N   0  0
   20.4375  -15.7122    0.0000 C   0  0
   21.6545  -17.8126    0.0000 C   0  0
   21.6545  -13.6116    0.0000 C   0  0
   20.4375  -14.3137    0.0000 C   0  0
   19.2264  -16.4143    0.0000 O   0  0
   19.2264  -13.6116    0.0000 C   0  0
   18.0152  -15.7122    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
 21 23  1  0
 22 24  1  0
  5  7  1  0
  8  9  2  0
 20 21  1  0
M  END
> <Source_Id>
C07324
HMDB05009

> <Synonyms>
Omeprazole
(S)-Esomeprazole

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Omeprazole

> <Canonical_Smiles>
COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C

> <MMDid>
4667

> <Molecular_Formula>
C17H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.114713

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   33.5300  -17.7100    0.0000 C   0  0
   34.8600  -18.2000    0.0000 C   0  0
   33.5300  -16.3100    0.0000 C   0  0
   32.3400  -18.4100    0.0000 C   0  0
   35.6300  -17.0100    0.0000 C   0  0
   35.4200  -19.4600    0.0000 C   0  0
   34.8600  -15.8900    0.0000 N   0  0
   32.3400  -15.6100    0.0000 C   0  0
   31.0800  -17.7100    0.0000 C   0  0
   32.3400  -19.8100    0.0000 O   0  0
   37.0300  -17.1500    0.0000 C   0  0
   36.8200  -19.6000    0.0000 C   0  0
   35.2800  -14.5600    0.0000 C   0  0
   31.0800  -16.3100    0.0000 C   0  0
   29.8900  -18.4100    0.0000 C   0  0
   37.6600  -18.4800    0.0000 C   0  0
   28.7000  -17.7100    0.0000 N   0  0
   28.7000  -16.3100    0.0000 C   0  0
   27.3000  -18.1300    0.0000 C   0  0
   27.3700  -15.8200    0.0000 N   0  0
   29.8900  -15.5400    0.0000 C   0  0
   26.5300  -16.9400    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
  5  7  1  0
  9 14  1  0
 12 16  2  0
 20 22  1  0
M  END
> <Source_Id>
C07325
HMDB05035
D00456
DB00904

> <Synonyms>
Ondansetron
Ondansetron
Ondansetron (JAN/USP/INN)
 Zofran ODT (TN)
Ondansetron

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Ondansetron

> <Canonical_Smiles>
Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
4668

> <Molecular_Formula>
C18H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.152812

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.3897    0.6000    0.0000 C   0  0  2  0  0  0
   -0.3897   -0.2241    0.0000 C   0  0  2  0  0  0
    0.3276    1.0138    0.0000 O   0  0
   -1.1035    1.0138    0.0000 C   0  0
    0.3276   -0.6379    0.0000 C   0  0  1  0  0  0
   -1.1035   -0.6379    0.0000 O   0  0
    1.0379    0.6000    0.0000 C   0  0
   -1.8207    0.6000    0.0000 O   0  0
    1.0379   -0.2241    0.0000 C   0  0  2  0  0  0
    0.3276   -1.4621    0.0000 O   0  0
    1.7517   -0.6379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  9 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C07326
HMDB02712

> <Synonyms>
1,5-Anhydro-D-glucitol
 1,5-Anhydro-D-sorbitol
 1,5-Anhydroglucitol
1,5-Anhydrosorbitol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,5-Anhydro-D-glucitol

> <Canonical_Smiles>
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
4669

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0897    0.3621    0.0000 C   0  0
   -0.8034   -0.0517    0.0000 C   0  0
    0.6241   -0.0517    0.0000 C   0  0
   -0.0862    1.1862    0.0000 C   0  0
   -0.8034   -0.8759    0.0000 C   0  0
    0.6241   -0.8759    0.0000 N   0  0
    0.6276    1.5966    0.0000 O   0  0
   -0.0897   -1.2897    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  8  2  0
M  END
> <Source_Id>
C07327
CPD-9060

> <Synonyms>
Pyridine-3-aldehyde
 3-Pyridinecarboxaldehyde
 Nicotinaldehyde
pyridine-3-aldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pyridine-3-aldehyde

> <Canonical_Smiles>
O=Cc1cccnc1

> <MMDid>
4670

> <Molecular_Formula>
C6H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.037114

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    0.1172   -0.3448    0.0000 C   0  0
   -0.5931    0.0690    0.0000 C   0  0
    0.8310    0.0690    0.0000 C   0  0
   -1.3069   -0.3448    0.0000 C   0  0
   -0.5931    0.8931    0.0000 C   0  0
    1.5448   -0.3448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
M  END
> <Source_Id>
C07330
C15604
PRENAL

> <Synonyms>
3-Methylbut-2-enal
 3,3-Dimethyl-acrylaldehyde
Prenal
3-methyl-2-butenal

> <Source>
KEGG_Compound
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methylbut-2-enal

> <Canonical_Smiles>
CC(=CC=O)C

> <MMDid>
4671

> <Molecular_Formula>
C5H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.057515

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.2759    0.0000 C   0  0
   -0.7138   -0.1379    0.0000 O   0  0
    0.7138   -0.1379    0.0000 S   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Source_Id>
C07331
CARBONYL-SULFIDE

> <Synonyms>
Carbonyl sulfide
carbonyl sulfide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Carbonyl sulfide

> <Canonical_Smiles>
O=C=S

> <MMDid>
4672

> <Molecular_Formula>
COS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.966986

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -3.2069   -0.2069    0.0000 C   0  0
   -2.4931    0.2069    0.0000 C   0  0
   -3.9207    0.2034    0.0000 C   0  0
   -3.2069   -1.0310    0.0000 C   0  0
   -1.7828   -0.2069    0.0000 O   0  0
   -4.6310   -0.2069    0.0000 C   0  0
   -3.9172   -1.4414    0.0000 C   0  0
   -1.0690    0.2069    0.0000 C   0  0
   -4.6310   -1.0310    0.0000 C   0  0
   -0.3552   -0.2069    0.0000 C   0  0
   -1.0690    1.0310    0.0000 O   0  0
    0.3552    0.2069    0.0000 C   0  0
    1.0690   -0.2069    0.0000 C   0  0
    1.7828    0.2069    0.0000 O   0  0
    1.0690   -1.0310    0.0000 O   0  0
    2.4931   -0.2069    0.0000 C   0  0
    3.2069    0.2069    0.0000 C   0  0
    3.9207   -0.2034    0.0000 C   0  0
    3.2069    1.0310    0.0000 C   0  0
    4.6310    0.2069    0.0000 C   0  0
    3.9172    1.4414    0.0000 C   0  0
    4.6310    1.0310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
  7  9  1  0
 21 22  1  0
M  END
> <Source_Id>
C07332

> <Synonyms>
Dibenzylsuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibenzylsuccinate

> <Canonical_Smiles>
O=C(CCC(=O)OCc1ccccc1)OCc2ccccc2

> <MMDid>
4673

> <Molecular_Formula>
C18H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.12051

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.9493  -14.8967    0.0000 C   0  0  2  0  0  0
   26.9493  -16.2867    0.0000 C   0  0
   28.3393  -16.2867    0.0000 N   0  0
   28.3393  -14.8967    0.0000 C   0  0  2  0  0  0
   29.6598  -16.7036    0.0000 C   0  0  2  0  0  0
   30.4938  -15.5916    0.0000 C   0  0
   29.6598  -14.4797    0.0000 S   0  0
   31.4668  -16.5647    0.0000 C   0  0
   31.4668  -14.6187    0.0000 C   0  0
   30.1463  -18.0937    0.0000 C   0  0
   31.5362  -18.0937    0.0000 O   0  0
   29.3123  -19.2057    0.0000 O   0  0
   25.7679  -14.2017    0.0000 N   0  0
   24.5863  -14.8967    0.0000 C   0  0
   25.7679  -16.9817    0.0000 O   0  0
   24.5863  -16.2867    0.0000 O   0  0
   23.3354  -14.2017    0.0000 C   0  0
   23.3354  -12.8118    0.0000 C   0  0
   22.0134  -12.3822    0.0000 O   0  0
   21.1964  -13.5067    0.0000 N   0  0
   22.0134  -14.6313    0.0000 C   0  0
   24.4599  -11.9947    0.0000 C   0  0
   22.0134  -16.0577    0.0000 C   0  0
   20.7618  -16.7806    0.0000 C   0  0
   20.7620  -18.2070    0.0000 C   0  0
   21.9975  -18.9201    0.0000 C   0  0
   23.2489  -18.1972    0.0000 C   0  0
   23.2487  -16.7708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  END
> <Source_Id>
C07334
DB00713

> <Synonyms>
Oxacillin
Oxacillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxacillin

> <Canonical_Smiles>
Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O

> <MMDid>
4674

> <Molecular_Formula>
C19H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.104543

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    1.8276    0.0655    0.0000 P   0  0
    1.0000    0.0655    0.0000 O   0  0
    2.6517    0.0655    0.0000 O   0  0
    1.8207   -0.7586    0.0000 O   0  0
    1.8207    0.8931    0.0000 O   0  0
    0.2862   -0.3483    0.0000 C   0  0
   -0.4276    0.0621    0.0000 C   0  0
   -1.1414   -0.3483    0.0000 C   0  0  1  0  0  0
   -0.4310    0.8862    0.0000 O   0  0
   -1.8517    0.0586    0.0000 C   0  0
   -1.1379   -1.1759    0.0000 N   0  0
   -2.5655   -0.3552    0.0000 O   0  0
   -1.8552    0.8828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  6
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C07335

> <Synonyms>
2-Amino-3-oxo-4-phosphonooxybutyrate
 L-2-Amino-3-oxo-4-phosphonooxybutyrate
 (2S)-2-Amino-3-oxo-4-phosphonooxybutanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-3-oxo-4-phosphonooxybutyrate

> <Canonical_Smiles>
N[C@H](C(=O)O)C(=O)COP(=O)(O)O

> <MMDid>
4675

> <Molecular_Formula>
C4H8NO7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.003841

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   32.6900  -18.6900    0.0000 C   0  0
   31.9200  -17.5700    0.0000 C   0  0
   32.2000  -16.2400    0.0000 C   0  0
   33.4600  -15.6800    0.0000 N   0  0
   34.0900  -18.6900    0.0000 N   0  0
   34.7200  -16.2400    0.0000 C   0  0
   35.0000  -17.6400    0.0000 C   0  0
   31.2200  -15.2600    0.0000 C   0  0
   29.8900  -15.6800    0.0000 C   0  0
   29.5400  -17.0100    0.0000 C   0  0
   30.5900  -17.9900    0.0000 C   0  0
   35.7700  -15.3300    0.0000 S   0  0
   28.2100  -17.3600    0.0000 Cl  0  0
   32.0600  -19.9500    0.0000 C   0  0
   30.7300  -19.9500    0.0000 C   0  0
   30.0300  -21.1400    0.0000 C   0  0
   30.7300  -22.3300    0.0000 C   0  0
   32.0600  -22.3300    0.0000 C   0  0
   32.7600  -21.1400    0.0000 C   0  0
   34.1600  -21.1400    0.0000 F   0  0
   33.4600  -13.9300    0.0000 C   0  0
   34.7200  -13.3000    0.0000 C   0  0
   35.9100  -12.6000    0.0000 F   0  0
   35.4200  -14.4900    0.0000 F   0  0
   34.0200  -12.0400    0.0000 F   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 19 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C07336
D00457
DB01589

> <Synonyms>
Quazepam
Quazepam (JAN/USP/INN)
 Doral (TN)
Quazepam

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Quazepam

> <Canonical_Smiles>
Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23

> <MMDid>
4676

> <Molecular_Formula>
C17H11ClF4N2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.02675951

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
    1.5207   -0.1379    0.0000 C   0  0  2  0  0  0
    0.8517    0.2517    0.0000 C   0  0
    2.1897    0.2517    0.0000 C   0  0
    1.5207   -0.9103    0.0000 O   0  0
    0.0793    0.2517    0.0000 C   0  0
    2.9621    0.2517    0.0000 C   0  0
    0.8517   -1.2966    0.0000 O   0  0
   -0.5931   -0.1379    0.0000 C   0  0
    3.6310   -0.1379    0.0000 C   0  0
   -1.2655    0.2448    0.0000 C   0  0
    4.3000    0.2517    0.0000 C   0  0
   -1.9379   -0.1414    0.0000 C   0  0
    4.9690   -0.1379    0.0000 C   0  0
   -2.6069    0.2414    0.0000 C   0  0
    5.6379    0.2517    0.0000 C   0  0
   -3.2793   -0.1448    0.0000 C   0  0
    6.3069   -0.1345    0.0000 C   0  0
   -3.9517    0.2379    0.0000 C   0  0
   -4.6241   -0.1483    0.0000 C   0  0
   -5.2966    0.2345    0.0000 C   0  0
   -5.9690   -0.1517    0.0000 O   0  0
   -5.2966    1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source_Id>
C07338
LMFA01040068

> <Synonyms>
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid
 (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate
LMFA01040068

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid

> <Canonical_Smiles>
CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC(=O)O

> <MMDid>
4677

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   25.0267  -18.5808    0.0000 C   0  0
   25.0267  -19.9867    0.0000 C   0  0
   26.2443  -20.6897    0.0000 C   0  0
   27.4620  -19.9867    0.0000 C   0  0
   27.4620  -18.5808    0.0000 C   0  0
   26.2443  -17.8778    0.0000 C   0  0
   28.6795  -20.6897    0.0000 N   0  0
   29.8971  -19.9867    0.0000 C   0  0
   29.8971  -18.5808    0.0000 C   0  0
   28.6795  -17.8778    0.0000 C   0  0
   31.1148  -20.6897    0.0000 C   0  0
   32.3324  -19.9867    0.0000 C   0  0
   32.3324  -18.5808    0.0000 C   0  0
   31.1148  -17.8778    0.0000 C   0  0
   23.8092  -20.6897    0.0000 Cl  0  0
   33.5541  -17.8755    0.0000 O   0  0
   34.7567  -18.5699    0.0000 C   0  0
   28.6795  -16.4718    0.0000 N   0  0
   29.8992  -15.7676    0.0000 C   0  0
   31.1008  -16.4616    0.0000 C   0  0
   29.8992  -14.3630    0.0000 C   0  0
   32.2927  -15.7734    0.0000 C   0  0
   33.4893  -16.4646    0.0000 C   0  0
   34.6837  -15.7749    0.0000 N   0  0
   35.8790  -16.4653    0.0000 C   0  0
   34.6839  -14.3630    0.0000 C   0  0
   35.8818  -13.6715    0.0000 C   0  0
   37.0741  -15.7753    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  2 15  1  0
 13 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 25 28  1  0
M  END
> <Source_Id>
C07339
ATABRINE
DB01103

> <Synonyms>
Quinacrine
 Mepacrine
atabrine
Quinacrine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Quinacrine

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13

> <MMDid>
4678

> <Molecular_Formula>
C23H30ClN3O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.20773971

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   28.2490  -19.8211    0.0000 C   0  0
   29.4582  -19.1183    0.0000 C   0  0
   27.0337  -19.1187    0.0000 N   0  0
   29.4645  -17.7270    0.0000 C   0  0
   30.6604  -19.8200    0.0000 C   0  0
   27.0378  -17.7192    0.0000 C   0  0  1  0  0  0
   28.2493  -17.0245    0.0000 C   0  0
   30.6680  -17.0343    0.0000 C   0  0
   31.8720  -19.1253    0.0000 C   0  0
   31.8732  -17.7311    0.0000 C   0  0
   23.4099  -19.8234    0.0000 N   0  0
   22.1992  -19.1275    0.0000 C   0  0  2  0  0  0
   22.1933  -17.7238    0.0000 C   0  0
   20.9826  -19.8351    0.0000 C   0  0
   23.4099  -17.0219    0.0000 O   0  0
   20.9709  -17.0277    0.0000 O   0  0
   19.7661  -19.1450    0.0000 C   0  0
   23.4040  -15.6182    0.0000 C   0  0
   18.5554  -19.8351    0.0000 C   0  0
   22.1875  -14.9223    0.0000 C   0  0
   18.5554  -21.2506    0.0000 C   0  0
   17.3506  -19.1450    0.0000 C   0  0
   17.3506  -21.9582    0.0000 C   0  0
   16.1282  -19.8351    0.0000 C   0  0
   16.1282  -21.2506    0.0000 C   0  0
   24.6167  -19.1187    0.0000 C   0  0  2  0  0  0
   25.8252  -19.8183    0.0000 C   0  0
   25.8252  -21.2177    0.0000 O   0  0
   24.6140  -17.7194    0.0000 C   0  0
   27.0266  -16.3129    0.0000 C   0  0
   28.2329  -15.6036    0.0000 O   0  0
   25.8093  -15.6229    0.0000 O   0  0
   29.6328  -21.1116    0.0000 Cl  0  0
  8 10  2  0
  6  7  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 25  2  0
  1  2  1  0
 11 26  1  0
  1  3  1  0
 26 27  1  0
 27  3  1  0
  2  4  2  0
 27 28  2  0
  2  5  1  0
 26 29  1  1
  3  6  1  0
  6 30  1  6
  4  7  1  0
 30 31  1  0
  4  8  1  0
 30 32  2  0
  5  9  2  0
M  END
> <Source_Id>
C07340

> <Synonyms>
Quinapril hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinapril hydrochloride

> <Canonical_Smiles>
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O

> <MMDid>
4679

> <Molecular_Formula>
C25H31ClN2O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.19215071

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   23.8585  -17.0043    0.0000 C   0  0
   23.8469  -18.4035    0.0000 C   0  0
   22.6459  -16.2989    0.0000 C   0  0
   25.0770  -16.3163    0.0000 N   0  0
   22.6283  -19.0972    0.0000 C   0  0
   25.0537  -19.1089    0.0000 C   0  0
   21.4274  -16.9868    0.0000 C   0  0
   26.2839  -17.0218    0.0000 C   0  0
   21.4215  -18.3919    0.0000 C   0  0
   26.2722  -18.4209    0.0000 C   0  0
   20.2263  -16.2872    0.0000 N   0  3
   27.5024  -16.3339    0.0000 C   0  0
   20.2089  -19.0915    0.0000 C   0  0
   19.0078  -16.9752    0.0000 O   0  0
   20.2322  -14.8820    0.0000 O   0  5
   28.7093  -17.0393    0.0000 N   0  0
   18.9961  -18.3802    0.0000 O   0  0
   29.9219  -16.3513    0.0000 C   0  0
   31.1346  -17.0567    0.0000 C   0  0
   29.8694  -14.9463    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  7  9  1  0
  8 10  1  0
M  CHG  2  11   1  15  -1
M  END
> <Source_Id>
C07341
DB01096

> <Synonyms>
Oxamniquine
Oxamniquine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxamniquine

> <Canonical_Smiles>
CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-]

> <MMDid>
4680

> <Molecular_Formula>
C14H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.158292

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   25.3928  -19.8397    0.0000 C   0  0
   25.3928  -18.4507    0.0000 C   0  0
   26.6008  -20.5341    0.0000 N   0  0
   24.1788  -20.5341    0.0000 C   0  0
   24.1788  -17.7504    0.0000 C   0  0
   26.6008  -17.7504    0.0000 C   0  0
   27.8088  -19.8397    0.0000 C   0  0
   22.9650  -19.8397    0.0000 C   0  0
   22.9650  -18.4507    0.0000 C   0  0
   27.8088  -18.4507    0.0000 N   0  0
   26.6008  -16.3322    0.0000 O   0  0
   29.0343  -20.5341    0.0000 C   0  0
   21.7453  -20.5341    0.0000 Cl  0  0
   21.7453  -17.7504    0.0000 S   0  0
   30.2423  -19.8221    0.0000 C   0  0
   20.5315  -17.0442    0.0000 N   0  0
   21.0450  -18.9642    0.0000 O   0  0
   22.4515  -16.5307    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 14 18  2  0
  7 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C07342
DB01325

> <Synonyms>
Quinethazone
Quinethazone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Quinethazone

> <Canonical_Smiles>
CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N

> <MMDid>
4681

> <Molecular_Formula>
C10H12ClN3O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.02879071

$$$$

  SciTegic01210910582D

 70 72  0  0  1  0            999 V2000
   -1.1586    1.9655    0.0000 N   0  0
   -1.3517    1.1552    0.0000 C   0  0  1  0  0  0
   -1.9759    1.9655    0.0000 C   0  0
   -1.1586    2.4379    0.0000 C   0  0
   -1.4931    0.7138    0.0000 C   0  0  1  0  0  0
   -1.7414    1.4379    0.0000 O   0  0
   -1.9759    2.4379    0.0000 C   0  0
   -2.3897    1.7276    0.0000 N   0  0
   -1.5690    2.6759    0.0000 N   0  0
   -1.9724    0.7138    0.0000 C   0  0  1  0  0  0
   -1.2241    0.3345    0.0000 O   0  0
   -2.1207    1.1621    0.0000 C   0  0  1  0  0  0
   -2.3897    2.6759    0.0000 C   0  0
   -2.7931    1.9655    0.0000 C   0  0
   -2.2103    0.3793    0.0000 O   0  0
   -2.5586    1.2966    0.0000 C   0  0
   -2.7931    2.4379    0.0000 N   0  0
   -2.3897    3.1414    0.0000 N   0  0
   -2.7103    0.3828    0.0000 P   0  0
   -3.1966    0.9966    0.0000 O   0  0
   -2.6724    0.8276    0.0000 O   0  0
   -3.1655    0.3690    0.0000 O   0  0
   -2.7138   -0.0897    0.0000 O   0  0
   -3.9483    0.9862    0.0000 P   0  0
   -3.9483   -0.0034    0.0000 O   0  0
   -3.9414    1.4621    0.0000 O   0  0
   -4.4138    0.9966    0.0000 O   0  0
   -3.9414   -0.9552    0.0000 P   0  0
   -3.4552   -0.9483    0.0000 O   0  0
   -3.9517   -1.5103    0.0000 O   0  0
   -4.4103   -0.9483    0.0000 O   0  0
   -3.0517   -0.7138    0.0000 C   0  0
   -2.6483   -0.9483    0.0000 C   0  0
   -2.2414   -0.7138    0.0000 C   0  0
   -2.6414   -1.3828    0.0000 C   0  0
   -2.6552   -0.4655    0.0000 C   0  0
   -1.8379   -0.9483    0.0000 C   0  0
   -2.2414   -0.2414    0.0000 O   0  0
   -1.4310   -0.7138    0.0000 N   0  0
   -1.8379   -1.4138    0.0000 O   0  0
   -1.0310   -0.9483    0.0000 C   0  0
   -0.6207   -0.7138    0.0000 C   0  0
   -0.2172   -0.9483    0.0000 C   0  0
    0.1897   -0.7138    0.0000 N   0  0
   -0.2172   -1.4138    0.0000 O   0  0
    0.5931   -0.9483    0.0000 C   0  0
    1.0000   -0.7138    0.0000 C   0  0
    1.3828   -0.9724    0.0000 S   0  0
    1.7966   -0.7586    0.0000 C   0  0
    2.1897   -1.0103    0.0000 C   0  0
    1.7897   -0.2552    0.0000 O   0  0
    2.5966   -0.7793    0.0000 C   0  0  2  0  0  0
    2.1759   -1.4759    0.0000 O   0  0
    3.0000   -1.0138    0.0000 C   0  0
    2.5966   -0.3138    0.0000 C   0  0
    3.4103   -0.7793    0.0000 C   0  0
    3.8103   -1.0138    0.0000 C   0  0
    4.2172   -0.7793    0.0000 C   0  0  1  0  0  0
    4.6207   -1.0138    0.0000 C   0  0
    4.2172   -0.3138    0.0000 C   0  0
    5.0276   -0.7793    0.0000 C   0  0
    5.4310   -1.0138    0.0000 C   0  0
    5.8345   -0.7793    0.0000 C   0  0  1  0  0  0
    6.2448   -1.0138    0.0000 C   0  0
    5.8345   -0.3138    0.0000 C   0  0
    6.6483   -0.7793    0.0000 C   0  0
    7.0517   -1.0138    0.0000 C   0  0
    7.4552   -0.7793    0.0000 C   0  0
    7.8621   -1.0138    0.0000 C   0  0
    7.4552   -0.3138    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  1  1
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  6
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  6
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C07343
HMDB01295

> <Synonyms>
2-Hydroxyphytanoyl-CoA
2-Hydroxyphytanoyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyphytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
4682

> <Molecular_Formula>
C41H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.402395

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.7621   -1.2897    0.0000 C   0  0
   -0.0448   -0.8793    0.0000 C   0  0
   -0.7655   -2.1138    0.0000 C   0  0
   -1.4724   -0.8759    0.0000 C   0  0
   -0.0414   -0.0552    0.0000 C   0  0  2  0  0  0
    0.6690   -1.2931    0.0000 C   0  0
   -1.4724   -2.5276    0.0000 C   0  0
   -0.0517   -2.5276    0.0000 N   0  0
   -2.1897   -1.2897    0.0000 C   0  0
    0.6759    0.3552    0.0000 C   0  0  1  0  0  0
   -0.7552    0.3621    0.0000 O   0  0
    0.6655   -2.1207    0.0000 C   0  0
   -2.1897   -2.1138    0.0000 C   0  0
   -2.9035   -0.8759    0.0000 O   0  0
    1.5207    0.8690    0.0000 N   0  0
    0.2448    0.9655    0.0000 C   0  0
   -2.9035   -0.0517    0.0000 C   0  0
    1.5207    1.5966    0.0000 C   0  0
    2.4035    0.3966    0.0000 C   0  0
    1.0759    1.4586    0.0000 C   0  0  2  0  0  0
    1.0793    2.0414    0.0000 C   0  0  1  0  0  0
    1.9931    1.0483    0.0000 C   0  0
    0.7690    2.8069    0.0000 C   0  0
    1.6586    2.6310    0.0000 O   0  0
    1.2759    3.4586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  0
 20 16  1  6
 18 21  1  0
 19 22  1  0
 21 23  1  1
 21 24  1  0
 23 25  2  0
  8 12  2  0
  9 13  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C07344
HMDB01091

> <Synonyms>
3-Hydroxyquinine
3-Hydroxyquinine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxyquinine

> <Canonical_Smiles>
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@]4(O)C=C)c2c1

> <MMDid>
4683

> <Molecular_Formula>
C20H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.178693

$$$$

  SciTegic01210910582D

  8  6  0  0  0  0            999 V2000
    2.4375   -5.6000    0.0000 C   0  0
    3.1500   -5.1875    0.0000 N   0  3
    3.8667   -5.6000    0.0000 C   0  0
    4.5833   -5.1875    0.0000 C   0  0
    5.3000   -5.6000    0.0000 O   0  0
    3.1458   -4.3583    0.0000 C   0  0
    3.3667   -5.9875    0.0000 C   0  0
    6.9083   -5.2250    0.0000 O   0  0
  3  4  1  0
  1  2  1  0
  4  5  2  0
  2  6  1  0
  2  3  1  0
  2  7  1  0
M  CHG  1   2   1
M  END
> <Source_Id>
C07345

> <Synonyms>
Betaine aldehyde hydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betaine aldehyde hydrate

> <Canonical_Smiles>
O.C[N+](C)(C)CC=O

> <MMDid>
4684

> <Molecular_Formula>
C5H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
120.103003

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.1861  -17.6636    0.0000 C   0  0  2  0  0  0
   25.0132  -16.9750    0.0000 C   0  0  1  0  0  0
   27.3706  -16.9984    0.0000 C   0  0  1  0  0  0
   26.1861  -19.0231    0.0000 C   0  0
   23.8228  -17.6519    0.0000 C   0  0  2  0  0  0
   25.0249  -15.6153    0.0000 C   0  0
   27.3706  -15.6387    0.0000 C   0  0  2  0  0  0
   29.7280  -16.9984    0.0000 C   0  0
   25.0016  -19.7000    0.0000 C   0  0
   23.8170  -19.0114    0.0000 C   0  0  1  0  0  0
   22.6558  -16.9691    0.0000 C   0  0
   23.8111  -16.4149    0.0000 C   0  0
   26.2035  -14.9501    0.0000 C   0  0
   28.5493  -14.9618    0.0000 C   0  0  1  0  0  0
   27.3997  -14.2734    0.0000 C   0  0
   29.7280  -15.6387    0.0000 C   0  0
   22.6558  -19.6942    0.0000 C   0  0
   21.4713  -17.6519    0.0000 O   0  0
   29.7922  -14.4017    0.0000 C   0  0
   28.5493  -13.5323    0.0000 O   0  0
   21.4713  -19.0114    0.0000 C   0  0
   20.2925  -19.6942    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  1  6
 14 20  1  1
 17 21  1  0
 21 22  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 21  1  0
M  END
> <Source_Id>
C07346
DB00621

> <Synonyms>
Oxandrolone
Oxandrolone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxandrolone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
4685

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910582D

 55 58  0  0  1  0            999 V2000
    0.6103    2.8586    0.0000 N   0  0
    0.2966    1.5483    0.0000 C   0  0  1  0  0  0
   -0.7103    2.8586    0.0000 C   0  0
    0.6103    3.6241    0.0000 C   0  0
    0.0690    0.8310    0.0000 C   0  0  1  0  0  0
   -0.3345    2.0035    0.0000 O   0  0
   -0.7103    3.6241    0.0000 C   0  0
   -1.3793    2.4759    0.0000 N   0  0
   -0.0552    4.0069    0.0000 N   0  0
   -0.7069    0.8310    0.0000 C   0  0  1  0  0  0
    0.5069    0.2207    0.0000 O   0  0
   -0.9483    1.5552    0.0000 C   0  0  1  0  0  0
   -1.3793    3.9966    0.0000 C   0  0
   -2.0379    2.8586    0.0000 C   0  0
   -1.0897    0.2931    0.0000 O   0  0
   -1.6517    1.7759    0.0000 C   0  0
   -2.0379    3.6241    0.0000 N   0  0
   -1.3828    4.7552    0.0000 N   0  0
   -1.9000    0.2966    0.0000 P   0  0
   -2.6862    1.2897    0.0000 O   0  0
   -1.8414    1.0207    0.0000 O   0  0
   -2.6379    0.2759    0.0000 O   0  0
   -1.9035   -0.4621    0.0000 O   0  0
   -3.9000    1.2724    0.0000 P   0  0
   -3.9000   -0.3276    0.0000 O   0  0
   -3.8931    2.0448    0.0000 O   0  0
   -4.6517    1.2897    0.0000 O   0  0
   -3.8931   -1.8655    0.0000 P   0  0
   -3.1034   -1.8517    0.0000 O   0  0
   -3.9069   -2.7621    0.0000 O   0  0
   -4.6483   -1.8517    0.0000 O   0  0
   -2.4517   -1.4759    0.0000 C   0  0
   -1.7966   -1.8517    0.0000 C   0  0
   -1.1414   -1.4759    0.0000 C   0  0
   -1.7897   -2.5552    0.0000 C   0  0
   -1.8103   -1.0724    0.0000 C   0  0
   -0.4897   -1.8517    0.0000 C   0  0
   -1.1414   -0.7138    0.0000 O   0  0
    0.1724   -1.4759    0.0000 N   0  0
   -0.4897   -2.6069    0.0000 O   0  0
    0.8207   -1.8517    0.0000 C   0  0
    1.4793   -1.4759    0.0000 C   0  0
    2.1310   -1.8517    0.0000 C   0  0
    2.7897   -1.4759    0.0000 N   0  0
    2.1310   -2.6069    0.0000 O   0  0
    3.4414   -1.8517    0.0000 C   0  0
    4.1034   -1.4759    0.0000 C   0  0
    4.7552   -1.8586    0.0000 S   0  0
    5.4172   -1.4828    0.0000 C   0  0
    6.0724   -1.8655    0.0000 C   0  0
    5.4207   -0.7207    0.0000 O   0  0
    6.3241   -2.6345    0.0000 C   0  0
    6.7310   -1.3897    0.0000 S   0  0
    7.1345   -2.6345    0.0000 C   0  0
    7.3862   -1.8655    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 52 54  1  0
 53 55  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 54 55  2  0
M  END
> <Source_Id>
C07347

> <Synonyms>
Thiophene-2-carbonyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiophene-2-carbonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4cccs4

> <MMDid>
4686

> <Molecular_Formula>
C26H38N7O17P3S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.097851

$$$$

  SciTegic01210910582D

 56 59  0  0  1  0            999 V2000
    0.4448    2.7655    0.0000 N   0  0
    0.1448    1.5103    0.0000 C   0  0  1  0  0  0
   -0.8207    2.7655    0.0000 C   0  0
    0.4448    3.4966    0.0000 C   0  0
   -0.0759    0.8241    0.0000 C   0  0  1  0  0  0
   -0.4586    1.9448    0.0000 O   0  0
   -0.8207    3.4966    0.0000 C   0  0
   -1.4621    2.3966    0.0000 N   0  0
   -0.1897    3.8621    0.0000 N   0  0
   -0.8172    0.8241    0.0000 C   0  0  1  0  0  0
    0.3448    0.2379    0.0000 O   0  0
   -1.0483    1.5172    0.0000 C   0  0  1  0  0  0
   -1.4621    3.8621    0.0000 C   0  0
   -2.0897    2.7655    0.0000 C   0  0
   -1.1828    0.3103    0.0000 O   0  0
   -1.7207    1.7310    0.0000 C   0  0
   -2.0897    3.4966    0.0000 N   0  0
   -1.4621    4.5793    0.0000 N   0  0
   -1.9586    0.3138    0.0000 P   0  0
   -2.7103    1.2621    0.0000 O   0  0
   -1.9035    1.0069    0.0000 O   0  0
   -2.6655    0.2931    0.0000 O   0  0
   -1.9621   -0.4138    0.0000 O   0  0
   -3.8724    1.2448    0.0000 P   0  0
   -3.8724   -0.2862    0.0000 O   0  0
   -3.8655    1.9862    0.0000 O   0  0
   -4.5931    1.2621    0.0000 O   0  0
   -3.8655   -1.7586    0.0000 P   0  0
   -3.1103   -1.7448    0.0000 O   0  0
   -3.8793   -2.6172    0.0000 O   0  0
   -4.5897   -1.7448    0.0000 O   0  0
   -2.4897   -1.3828    0.0000 C   0  0
   -1.8586   -1.7448    0.0000 C   0  0
   -1.2345   -1.3828    0.0000 C   0  0
   -1.8517   -2.4172    0.0000 C   0  0
   -1.8724   -0.9966    0.0000 C   0  0
   -0.6069   -1.7448    0.0000 C   0  0
   -1.2345   -0.6552    0.0000 O   0  0
    0.0241   -1.3828    0.0000 N   0  0
   -0.6069   -2.4690    0.0000 O   0  0
    0.6448   -1.7448    0.0000 C   0  0
    1.2759   -1.3828    0.0000 C   0  0
    1.9000   -1.7448    0.0000 C   0  0
    2.5276   -1.3828    0.0000 N   0  0
    1.9000   -2.4690    0.0000 O   0  0
    3.1552   -1.7448    0.0000 C   0  0
    3.7862   -1.3828    0.0000 C   0  0
    4.4138   -1.7483    0.0000 S   0  0
    5.0586   -1.4379    0.0000 C   0  0
    5.6724   -1.7552    0.0000 C   0  0
    5.0483   -0.6621    0.0000 O   0  0
    6.3035   -1.3035    0.0000 S   0  0
    5.9138   -2.4966    0.0000 C   0  0
    6.9310   -1.7552    0.0000 C   0  0
    6.6897   -2.4966    0.0000 C   0  0
    7.6828   -1.5138    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 54 55  2  0
M  END
> <Source_Id>
C07348

> <Synonyms>
5-Hydroxythiophene-2-carbonyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxythiophene-2-carbonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)s4

> <MMDid>
4687

> <Molecular_Formula>
C26H38N7O18P3S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.092766

$$$$

  SciTegic01210910582D

 34 41  0  0  1  0            999 V2000
    0.3931    0.2931    0.0000 C   0  0
   -0.4310    0.2931    0.0000 C   0  0
    0.7690    1.0241    0.0000 C   0  0
    0.8000   -0.4172    0.0000 N   0  0
   -0.8793    1.0241    0.0000 C   0  0
   -0.8448   -0.4138    0.0000 N   0  0
    0.3552    1.7414    0.0000 C   0  0
    1.5724    0.8931    0.0000 C   0  0
    1.7000    0.0897    0.0000 C   0  0
    0.7966   -1.3655    0.0000 C   0  0  2  0  0  0
   -0.4690    1.7414    0.0000 C   0  0
   -1.7172    0.8207    0.0000 C   0  0
   -1.7759   -0.0379    0.0000 C   0  0
   -0.6345   -1.3655    0.0000 C   0  0
    0.6069    2.5207    0.0000 C   0  0
    2.2103    1.4103    0.0000 C   0  0
    2.4655   -0.2069    0.0000 C   0  0
    0.0828   -0.9517    0.0000 O   0  0
    0.7966   -2.1897    0.0000 C   0  0  2  0  0  0
    1.4517   -1.8621    0.0000 C   0  0
   -0.7276    2.5207    0.0000 C   0  0
   -2.4241    1.2966    0.0000 C   0  0
   -2.5483   -0.4138    0.0000 C   0  0
   -0.6345   -2.1897    0.0000 C   0  0
   -0.0586    3.0103    0.0000 N   0  0
    2.9724    1.1172    0.0000 C   0  0
    3.1000    0.3103    0.0000 C   0  0
    0.0828   -2.6000    0.0000 C   0  0  2  0  0  0
    1.5103   -2.6000    0.0000 O   0  0
   -1.5103    2.7828    0.0000 O   0  0
   -3.2000    0.9241    0.0000 C   0  0
   -3.2586    0.0655    0.0000 C   0  0
    0.0828   -3.4276    0.0000 N   0  0
   -0.6310   -3.8414    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 17 27  2  0
 19 28  1  0
 19 29  1  1
 21 30  2  0
 22 31  2  0
 23 32  2  0
 28 33  1  1
 33 34  1  0
  7 11  2  0
  8  9  2  0
 12 13  2  0
 14 18  1  0
 21 25  1  0
 24 28  1  0
 26 27  1  0
 31 32  1  0
M  END
> <Source_Id>
C07349

> <Synonyms>
3'-Demethylstaurosporine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Demethylstaurosporine

> <Canonical_Smiles>
CN[C@H]1CC2O[C@](C)([C@H]1O)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <MMDid>
4688

> <Molecular_Formula>
C27H24N4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.184841

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.2379   -0.0276    0.0000 C   0  0
    0.4759   -0.4379    0.0000 C   0  0
   -0.2379    0.7966    0.0000 C   0  0
   -0.9517   -0.4414    0.0000 C   0  0
    1.1897   -0.0276    0.0000 C   0  0
    0.4793   -1.2621    0.0000 O   0  0
   -0.9517    1.2103    0.0000 C   0  0
    0.4759    1.2103    0.0000 O   0  0
   -1.6655   -0.0310    0.0000 C   0  0
   -0.9483   -1.2655    0.0000 O   0  0
    1.9035   -0.4379    0.0000 C   0  0
   -1.6655    0.7966    0.0000 C   0  0
    2.6138   -0.0276    0.0000 C   0  0
    1.9035   -1.2621    0.0000 C   0  0
   -2.3828    1.2069    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  7 12  2  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
  9 12  1  0
M  END
> <Source_Id>
C07350
3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN

> <Synonyms>
3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
phlorisovalerophenone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

> <Canonical_Smiles>
CC(C)CC(=O)c1c(O)cc(O)cc1O

> <MMDid>
4689

> <Molecular_Formula>
C11H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08921

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   -1.0759    0.1379    0.0000 C   0  0  1  0  0  0
   -0.4069   -0.2448    0.0000 C   0  0  2  0  0  0
   -1.7483   -0.2483    0.0000 C   0  0
   -1.0793    0.9138    0.0000 O   0  0
    0.2621    0.1414    0.0000 C   0  0
   -0.4069   -1.0207    0.0000 O   0  0
   -2.4172    0.1345    0.0000 C   0  0
    1.0379    0.1414    0.0000 C   0  0
   -3.0862   -0.2517    0.0000 C   0  0
    1.7103   -0.2414    0.0000 C   0  0
   -3.7586    0.1310    0.0000 C   0  0
    2.3793    0.1448    0.0000 C   0  0
   -4.4276   -0.2586    0.0000 C   0  0
    3.1552    0.1448    0.0000 C   0  0
   -5.0966    0.1276    0.0000 C   0  0
    3.8241   -0.2379    0.0000 C   0  0
   -5.7690   -0.2621    0.0000 O   0  0
   -5.1000    0.9034    0.0000 O   0  0
    4.4931    0.1517    0.0000 C   0  0
    5.1655   -0.2345    0.0000 C   0  0
    5.8345    0.1552    0.0000 C   0  0
    6.5069   -0.2310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C07354

> <Synonyms>
(7S,8S)-DiHODE
 (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid
 (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(7S,8S)-DiHODE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/[C@H](O)[C@H](O)CCCCCC(=O)O

> <MMDid>
4690

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   -1.0586    0.1414    0.0000 C   0  0  1  0  0  0
   -0.3828   -0.2448    0.0000 C   0  0  2  0  0  0
   -1.7345   -0.2483    0.0000 C   0  0
   -1.0586    0.9241    0.0000 O   0  0
    0.2931    0.1483    0.0000 C   0  0
   -0.3793   -1.0276    0.0000 O   0  0
   -2.4103    0.1379    0.0000 C   0  0
    1.0759    0.1483    0.0000 C   0  0
   -3.0862   -0.2517    0.0000 C   0  0
    1.7517   -0.2448    0.0000 C   0  0
   -3.7621    0.1345    0.0000 C   0  0
    2.4310    0.1483    0.0000 C   0  0
   -4.4379   -0.2552    0.0000 C   0  0
    3.1069   -0.2448    0.0000 C   0  0
   -5.1138    0.1310    0.0000 C   0  0
    3.7828    0.1483    0.0000 C   0  0
   -5.7897   -0.2621    0.0000 O   0  0
   -5.1172    0.9138    0.0000 O   0  0
    4.4586   -0.2448    0.0000 C   0  0
    5.1345    0.1483    0.0000 C   0  0
    5.8103   -0.2448    0.0000 C   0  0
    6.4862    0.1483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C07355

> <Synonyms>
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid
 (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid
 (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/[C@H](O)[C@H](O)CCCCCC(=O)O

> <MMDid>
4691

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   25.9105  -17.0180    0.0000 C   0  0
   27.3066  -17.0180    0.0000 C   0  0
   25.0727  -15.9011    0.0000 N   0  0
   23.7231  -16.3199    0.0000 C   0  0
   23.7231  -17.7161    0.0000 C   0  0
   25.0727  -18.1350    0.0000 O   0  0
   20.0931  -14.2257    0.0000 C   0  0
   20.0931  -15.6218    0.0000 C   0  0
   21.3031  -16.3199    0.0000 C   0  0
   22.5130  -15.6218    0.0000 C   0  0
   22.5130  -14.2257    0.0000 C   0  0
   21.3031  -13.4810    0.0000 C   0  0
   20.0931  -18.4142    0.0000 C   0  0
   20.0931  -19.8104    0.0000 C   0  0
   21.3031  -20.5085    0.0000 C   0  0
   22.5130  -19.8104    0.0000 C   0  0
   22.5130  -18.4142    0.0000 C   0  0
   21.3031  -17.7161    0.0000 C   0  0
   28.0047  -15.8079    0.0000 C   0  0
   29.4009  -15.8079    0.0000 C   0  0
   30.0990  -14.5979    0.0000 O   0  0
   30.0990  -17.0180    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 17  5  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source_Id>
C07356
D00463
DB00991

> <Synonyms>
Oxaprozin
Oxaprozin (JP15/USAN/INN)
 Daypro (TN)
Oxaprozin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Oxaprozin

> <Canonical_Smiles>
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3

> <MMDid>
4692

> <Molecular_Formula>
C18H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.105194

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   -1.0828    0.1207    0.0000 C   0  0  1  0  0  0
   -0.4172   -0.2586    0.0000 C   0  0  2  0  0  0
   -1.7483   -0.2655    0.0000 C   0  0
   -1.0828    0.8897    0.0000 O   0  0
    0.2448    0.1241    0.0000 C   0  0
   -0.4172   -1.0276    0.0000 O   0  0
   -2.4103    0.1172    0.0000 C   0  0
    1.0138    0.1241    0.0000 C   0  0
   -3.0759   -0.2690    0.0000 C   0  0
    1.6793   -0.2552    0.0000 C   0  0
   -3.7379    0.1138    0.0000 C   0  0
    2.3448    0.1276    0.0000 C   0  0
   -4.4034   -0.2724    0.0000 C   0  0
    3.1138    0.1276    0.0000 C   0  0
   -5.0690    0.1103    0.0000 C   0  0
    3.7759   -0.2517    0.0000 C   0  0
   -5.7310   -0.2759    0.0000 O   0  0
   -5.0690    0.8793    0.0000 O   0  0
    4.4414    0.1310    0.0000 C   0  0
    5.2103    0.1310    0.0000 C   0  0
    5.8793   -0.2517    0.0000 C   0  0
    6.5448    0.1345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C07357

> <Synonyms>
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid
 (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/[C@H](O)[C@H](O)CCCCCC(=O)O

> <MMDid>
4693

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   32.5500  -17.0100    0.0000 C   0  0
   31.7100  -15.8900    0.0000 C   0  0
   32.0600  -14.5600    0.0000 C   0  0
   33.3200  -14.0000    0.0000 N   0  0
   33.9500  -17.0100    0.0000 N   0  0
   34.5800  -14.6300    0.0000 C   0  0
   34.8600  -15.9600    0.0000 C   0  0
   31.0100  -13.5800    0.0000 C   0  0
   29.6800  -14.0000    0.0000 C   0  0
   29.3300  -15.3300    0.0000 C   0  0
   30.3800  -16.3100    0.0000 C   0  0
   36.1900  -16.3800    0.0000 O   0  0
   35.6300  -13.6500    0.0000 O   0  0
   28.0000  -15.7500    0.0000 Cl  0  0
   31.9200  -18.2700    0.0000 C   0  0
   30.5200  -18.2700    0.0000 C   0  0
   29.8200  -19.4600    0.0000 C   0  0
   30.5200  -20.7200    0.0000 C   0  0
   31.9200  -20.7200    0.0000 C   0  0
   32.6200  -19.4600    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  1  0
  6 13  2  0
 10 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
M  END
> <Source_Id>
C07359
DB00842

> <Synonyms>
Oxazepam
Oxazepam

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxazepam

> <Canonical_Smiles>
OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O

> <MMDid>
4694

> <Molecular_Formula>
C15H11ClN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.05090571

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   23.9715  -20.0691    0.0000 C   0  0
   25.1864  -20.7705    0.0000 C   0  0
   26.4015  -20.0691    0.0000 O   0  0
   27.6165  -20.7705    0.0000 C   0  0
   28.8315  -20.0691    0.0000 C   0  0
   30.0466  -20.7705    0.0000 C   0  0
   31.2616  -20.0691    0.0000 C   0  0
   32.4765  -20.7705    0.0000 C   0  0
   30.0466  -22.1735    0.0000 C   0  0
   31.2616  -22.8750    0.0000 C   0  0
   32.4765  -22.1735    0.0000 C   0  0
   28.8315  -18.6661    0.0000 C   0  0
   30.0316  -17.9731    0.0000 C   0  0
   30.0315  -16.5701    0.0000 C   0  0
   28.8165  -15.8687    0.0000 C   0  0
   27.6163  -16.5617    0.0000 C   0  0
   27.6164  -17.9647    0.0000 C   0  0
   30.0466  -19.3676    0.0000 O   0  0
   27.6165  -22.1735    0.0000 O   0  0
   22.7565  -19.3676    0.0000 C   0  0
   21.5414  -18.6661    0.0000 C   0  0
   20.3077  -19.3786    0.0000 N   0  0
   19.0999  -18.6814    0.0000 C   0  0
   20.3080  -20.7704    0.0000 C   0  0
   17.9151  -19.3657    0.0000 C   0  0
   19.1049  -21.4654    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  0
  4 19  2  0
  1 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
M  END
> <Source_Id>
C07360
D00465
DB01062

> <Synonyms>
Oxybutynin
Oxybutynin (USAN/INN)
 Oxytrol (TN)
Oxybutynin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Oxybutynin

> <Canonical_Smiles>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
4695

> <Molecular_Formula>
C22H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.230394

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   30.0747  -16.2524    0.0000 C   0  0  2  0  0  0
   30.0747  -17.6518    0.0000 C   0  0
   31.4741  -17.6518    0.0000 N   0  0
   31.4741  -16.2524    0.0000 C   0  0  2  0  0  0
   32.8037  -18.0716    0.0000 C   0  0  2  0  0  0
   33.6432  -16.9522    0.0000 C   0  0
   32.8037  -15.8327    0.0000 S   0  0
   34.6228  -17.9317    0.0000 C   0  0
   34.6228  -15.9725    0.0000 C   0  0
   33.2934  -19.4709    0.0000 C   0  0
   34.6927  -19.4709    0.0000 O   0  5
   32.4538  -20.5904    0.0000 O   0  0
   28.8853  -15.5528    0.0000 N   0  0
   27.6959  -16.2524    0.0000 C   0  0
   28.8853  -18.3515    0.0000 O   0  0
   27.6959  -17.6518    0.0000 O   0  0
   26.4365  -15.5528    0.0000 C   0  0  2  0  0  0
   26.4365  -14.1533    0.0000 C   0  0
   27.6959  -13.4537    0.0000 C   0  0
   27.6959  -12.0543    0.0000 C   0  0
   26.4365  -11.3545    0.0000 C   0  0
   25.2469  -12.0543    0.0000 C   0  0
   25.2469  -13.4537    0.0000 C   0  0
   25.2469  -16.2524    0.0000 N   0  0
   24.0575  -15.5528    0.0000 C   0  0
   24.0575  -14.1533    0.0000 O   0  0
   22.8124  -16.2645    0.0000 N   0  0
   21.5974  -15.5630    0.0000 C   0  0
   20.3823  -16.2645    0.0000 C   0  0
   20.3823  -17.6675    0.0000 N   0  0
   21.5974  -18.3690    0.0000 C   0  0
   22.8124  -17.6675    0.0000 C   0  0
   19.1652  -18.3701    0.0000 C   0  0
   17.9849  -17.6886    0.0000 C   0  0
   19.1841  -15.5728    0.0000 O   0  0
   21.5972  -14.1819    0.0000 O   0  0
   36.2464  -19.4433    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 24 25  1  0
 17 24  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  1  0
 33 34  1  0
 29 35  2  0
 28 36  2  0
M  CHG  2  11  -1  37   1
M  END
> <Source_Id>
C07361

> <Synonyms>
Piperacillin sodium
 Pipracil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperacillin sodium

> <Canonical_Smiles>
[Na+].CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4)C(=O)C1=O

> <MMDid>
4696

> <Molecular_Formula>
C23H26N5NaO7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.145066

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   23.3598  -18.4843    0.0000 N   0  0
   22.1438  -17.7885    0.0000 C   0  0
   23.3598  -19.8757    0.0000 C   0  0
   24.5817  -17.7885    0.0000 C   0  0
   20.9159  -18.4843    0.0000 C   0  0
   22.1438  -16.3736    0.0000 O   0  0
   24.5817  -20.5715    0.0000 C   0  0
   25.7743  -18.4843    0.0000 C   0  0
   19.7056  -17.7885    0.0000 C   0  0
   25.7743  -19.8757    0.0000 N   0  0
   18.5013  -18.4843    0.0000 Br  0  0
   26.9962  -20.5715    0.0000 C   0  0
   28.2124  -19.8757    0.0000 C   0  0
   26.9962  -21.9864    0.0000 O   0  0
   29.4227  -20.5715    0.0000 C   0  0
   30.6504  -19.8757    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
  8 10  1  0
M  END
> <Source_Id>
C07362
D00467
DB00236

> <Synonyms>
Pipobroman
Pipobroman (JAN/USAN/INN)
 Vercyte (TN)
Pipobroman

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Pipobroman

> <Canonical_Smiles>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <MMDid>
4697

> <Molecular_Formula>
C10H16Br2N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.9578532

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   31.0100  -17.7800    0.0000 C   0  0
   29.7500  -18.4800    0.0000 C   0  0
   31.0100  -16.3800    0.0000 C   0  0
   32.2000  -18.4800    0.0000 C   0  0
   28.5600  -17.7800    0.0000 C   0  0
   29.7500  -19.8800    0.0000 C   0  0
   29.8200  -15.6800    0.0000 C   0  0
   32.2700  -15.6800    0.0000 C   0  0
   33.4600  -17.7800    0.0000 C   0  0
   28.5600  -16.3800    0.0000 C   0  0
   27.3700  -18.4800    0.0000 O   0  0
   27.3700  -15.6800    0.0000 C   0  0
   26.1800  -14.9100    0.0000 C   0  0
   26.6700  -16.8000    0.0000 C   0  0
   28.0000  -14.4900    0.0000 C   0  0
   33.4600  -16.3800    0.0000 N   0  0
   34.7900  -18.2000    0.0000 N   0  0
   35.6300  -17.0800    0.0000 C   0  0
   34.7900  -15.9600    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 10  2  0
  9 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 16 19  1  0
M  END
> <Source_Id>
C07363
DB00935

> <Synonyms>
Oxymetazoline
 Afrin
Oxymetazoline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxymetazoline

> <Canonical_Smiles>
Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C

> <MMDid>
4698

> <Molecular_Formula>
C16H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.188863

$$$$

  SciTegic01210910582D

 76 83  0  0  1  0            999 V2000
   21.1380  -28.7929    0.0000 C   0  0  2  0  0  0
   19.9285  -28.1468    0.0000 O   0  0
   18.7614  -28.8731    0.0000 C   0  0  1  0  0  0
   18.7368  -30.2470    0.0000 C   0  0  2  0  0  0
   20.0163  -30.8930    0.0000 C   0  0  1  0  0  0
   21.1146  -30.1667    0.0000 C   0  0
   23.3977  -24.5868    0.0000 C   0  0  2  0  0  0
   22.2006  -23.9472    0.0000 O   0  0
   21.0334  -24.6733    0.0000 C   0  0  1  0  0  0
   21.0086  -26.0471    0.0000 C   0  0  2  0  0  0
   22.2756  -26.6868    0.0000 C   0  0  1  0  0  0
   23.3741  -25.9607    0.0000 C   0  0
   22.3208  -28.0570    0.0000 O   0  0
   25.6633  -20.3904    0.0000 C   0  0  2  0  0  0
   24.4487  -19.7227    0.0000 O   0  0
   23.2731  -20.4349    0.0000 C   0  0  1  0  0  0
   23.2332  -21.8092    0.0000 C   0  0  2  0  0  0
   24.5165  -22.4768    0.0000 C   0  0  1  0  0  0
   25.6922  -21.7646    0.0000 C   0  0
   14.8598  -19.1318    0.0000 C   0  0  2  0  0  0
   13.6777  -18.4493    0.0000 O   0  0
   12.4872  -19.1366    0.0000 C   0  0  1  0  0  0
   12.4873  -20.5112    0.0000 C   0  0  2  0  0  0
   13.6694  -21.1937    0.0000 C   0  0  1  0  0  0
   14.8598  -20.5064    0.0000 C   0  0
   14.8763  -14.9984    0.0000 C   0  0  2  0  0  0
   14.8763  -16.3731    0.0000 C   0  0  2  0  0  0
   16.0667  -17.0603    0.0000 C   0  0  1  0  0  0
   17.2572  -16.3731    0.0000 C   0  0
   17.2572  -14.9984    0.0000 C   0  0  1  0  0  0
   16.0667  -14.3112    0.0000 O   0  0
   19.6380  -16.3731    0.0000 C   0  0
   19.6380  -14.9984    0.0000 C   0  0
   18.4477  -14.3112    0.0000 O   0  0
   20.8286  -17.0603    0.0000 C   0  0
   22.0190  -16.3731    0.0000 C   0  0
   22.0190  -14.9984    0.0000 C   0  0
   20.8286  -14.3112    0.0000 C   0  0
   23.2094  -17.0603    0.0000 C   0  0
   24.3999  -16.3731    0.0000 C   0  0
   24.3999  -14.9984    0.0000 C   0  0
   23.2094  -14.3112    0.0000 C   0  0
   25.5903  -17.0603    0.0000 C   0  0
   26.7808  -16.3731    0.0000 C   0  0  2  0  0  0
   26.7808  -14.9984    0.0000 C   0  0  1  0  0  0
   25.5903  -14.3112    0.0000 C   0  0
   13.6859  -14.3112    0.0000 C   0  0
   16.0667  -18.4348    0.0000 O   0  0
   13.6859  -17.0603    0.0000 O   0  0
   29.1616  -16.3731    0.0000 O   0  0
   29.1616  -14.9984    0.0000 C   0  0
   27.9712  -14.3112    0.0000 C   0  0  1  0  0  0
   31.5426  -16.3731    0.0000 O   0  0
   31.5426  -14.9984    0.0000 C   0  0  1  0  0  0
   30.3521  -14.3112    0.0000 C   0  0  2  0  0  0
   26.8496  -19.6721    0.0000 O   0  0
   27.9712  -12.9369    0.0000 O   0  0
   25.5903  -18.4350    0.0000 O   0  0
   23.2094  -18.4349    0.0000 O   0  0
   20.8286  -18.4347    0.0000 O   0  0
   30.3521  -12.9365    0.0000 O   0  0
   32.7076  -14.3254    0.0000 C   0  0
   26.8053  -12.2635    0.0000 C   0  0
   22.0737  -19.7361    0.0000 C   0  0
   24.5617  -23.8632    0.0000 O   0  0
   13.6692  -22.5585    0.0000 O   0  0
   11.2782  -18.4387    0.0000 C   0  0
   11.2908  -21.2021    0.0000 O   0  0
   22.0718  -22.4916    0.0000 O   0  0
   19.8500  -24.0410    0.0000 C   0  0
   17.5780  -28.2408    0.0000 C   0  0
   19.0443  -32.0712    0.0000 C   0  0
   20.9884  -32.0712    0.0000 O   0  0
   17.6260  -30.9816    0.0000 O   0  0
   19.8918  -26.7852    0.0000 O   0  0
   18.4332  -17.0688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 11 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 32 33  2  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 37 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 41 46  1  0
 30 34  1  1
 26 47  1  1
 28 48  1  1
 27 49  1  6
 50 51  2  0
 51 52  1  0
 45 52  1  0
 54 55  1  0
 51 55  1  0
 44 56  1  6
 52 57  1  6
 43 58  2  0
 39 59  1  0
 35 60  1  0
 54 53  1  1
 55 61  1  1
 54 62  1  0
 57 63  1  0
 20 48  1  1
 14 56  1  1
 16 64  1  1
 18 65  1  1
 24 66  1  1
 22 67  1  1
 23 68  1  6
 17 69  1  6
  7 65  1  1
  1 13  1  1
  9 70  1  1
  3 71  1  1
  5 72  1  1
  5 73  1  6
  4 74  1  6
 10 75  1  6
 32 76  1  0
M  END
> <Source_Id>
C07364
C12389

> <Synonyms>
Plicamycin
Mithramycin

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Plicamycin

> <Canonical_Smiles>
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)
[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O

> <MMDid>
4699

> <Molecular_Formula>
C52H76O24

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1084.47266

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   32.5500  -18.5500    0.0000 C   0  0
   31.7100  -17.4300    0.0000 C   0  0
   32.0600  -16.1700    0.0000 C   0  0
   33.3200  -15.6100    0.0000 N   0  0
   33.8800  -18.5500    0.0000 N   0  0
   34.5100  -16.2400    0.0000 C   0  0
   34.7900  -17.5000    0.0000 C   0  0
   31.0100  -15.1900    0.0000 C   0  0
   29.7500  -15.6100    0.0000 C   0  0
   29.4000  -16.9400    0.0000 C   0  0
   30.4500  -17.8500    0.0000 C   0  0
   35.5600  -15.2600    0.0000 O   0  0
   28.0700  -17.2900    0.0000 Cl  0  0
   31.9200  -19.8100    0.0000 C   0  0
   30.5200  -19.8100    0.0000 C   0  0
   33.3200  -14.2100    0.0000 C   0  0
   34.4400  -13.5800    0.0000 C   0  0
   29.8900  -20.9300    0.0000 C   0  0
   30.5200  -22.1900    0.0000 C   0  0
   31.9200  -22.1900    0.0000 C   0  0
   32.6200  -20.9300    0.0000 C   0  0
   36.1200  -13.5800    0.0000 C   0  0
   35.2800  -12.1100    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 21  2  0
 17 22  1  0
 17 23  1  0
 22 23  1  0
M  END
> <Source_Id>
C07366
D00470
DB01588

> <Synonyms>
Prazepam
Prazepam (JP15/USAN/INN)
 Centrax (TN)
Prazepam

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Prazepam

> <Canonical_Smiles>
Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1

> <MMDid>
4700

> <Molecular_Formula>
C19H17ClN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.10294071

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   27.8600  -19.6000    0.0000 C   0  0
   27.8600  -21.0000    0.0000 C   0  0
   29.0500  -21.7000    0.0000 C   0  0
   30.3100  -21.0000    0.0000 C   0  0
   30.3100  -19.6000    0.0000 C   0  0
   29.0500  -18.9000    0.0000 C   0  0
   31.5000  -21.7000    0.0000 C   0  0
   32.6900  -21.0000    0.0000 C   0  0
   32.6900  -19.6000    0.0000 N   0  0
   31.5000  -18.9000    0.0000 C   0  0
   33.9500  -18.9000    0.0000 C   0  0
   33.9500  -17.5000    0.0000 C   0  0
   32.6900  -16.8000    0.0000 N   0  0
   31.5000  -17.5000    0.0000 C   0  0
   32.6900  -15.4000    0.0000 C   0  0
   31.5000  -14.7000    0.0000 O   0  0
   33.9500  -14.7000    0.0000 C   0  0
   35.1400  -19.6000    0.0000 O   0  0
   35.1400  -15.4000    0.0000 C   0  0
   36.3300  -14.7000    0.0000 C   0  0
   36.3300  -13.3000    0.0000 C   0  0
   35.1400  -12.6000    0.0000 C   0  0
   33.9500  -13.3000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 23  1  0
M  END
> <Source_Id>
C07367
D00471
DB01058

> <Synonyms>
Praziquantel
Praziquantel (JAN/USP/INN)
 Biltricide (TN)
Praziquantel

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Praziquantel

> <Canonical_Smiles>
O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2

> <MMDid>
4701

> <Molecular_Formula>
C19H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.183778

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   26.0190  -20.0449    0.0000 C   0  0
   26.0190  -18.6377    0.0000 C   0  0
   27.2449  -20.7512    0.0000 C   0  0
   24.8104  -20.7512    0.0000 C   0  0
   24.8104  -17.9547    0.0000 N   0  0
   27.2449  -17.9547    0.0000 C   0  0
   28.4477  -20.0449    0.0000 C   0  0
   23.6019  -20.0449    0.0000 N   0  0
   24.8104  -22.1525    0.0000 N   0  0
   23.6019  -18.6377    0.0000 C   0  0
   28.4477  -18.6377    0.0000 C   0  0
   29.6796  -20.7512    0.0000 O   0  0
   22.3934  -17.9547    0.0000 N   0  0
   29.6796  -17.9547    0.0000 O   0  0
   30.8822  -20.0390    0.0000 C   0  0
   22.3934  -16.5595    0.0000 C   0  0
   21.1731  -18.6377    0.0000 C   0  0
   30.8822  -18.6494    0.0000 C   0  0
   21.1731  -15.8529    0.0000 C   0  0
   19.9646  -17.9547    0.0000 C   0  0
   19.9646  -16.5595    0.0000 N   0  0
   18.7386  -15.8529    0.0000 C   0  0
   17.5243  -16.5595    0.0000 C   0  0
   18.7386  -14.4460    0.0000 O   0  0
   17.1507  -17.8906    0.0000 C   0  0
   16.3683  -15.7771    0.0000 O   0  0
   15.7202  -17.9314    0.0000 C   0  0
   15.2590  -16.6353    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
  7 11  1  0
  8 10  1  0
 20 21  1  0
 27 28  2  0
M  END
> <Source_Id>
C07368
DB00457

> <Synonyms>
Prazosin
Prazosin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Prazosin

> <Canonical_Smiles>
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4

> <MMDid>
4702

> <Molecular_Formula>
C19H21N5O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.159355

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   18.8829  -19.7684    0.0000 C   0  0
   18.8829  -21.1314    0.0000 C   0  0
   20.0633  -21.8129    0.0000 C   0  0
   21.2437  -21.1314    0.0000 C   0  0
   21.2437  -19.7684    0.0000 C   0  0  2  0  0  0
   20.0633  -19.0868    0.0000 C   0  0
   22.4241  -21.8129    0.0000 C   0  0
   23.6045  -21.1314    0.0000 C   0  0
   23.6045  -19.7684    0.0000 C   0  0  2  0  0  0
   22.4241  -19.0868    0.0000 C   0  0  2  0  0  0
   24.7850  -19.0868    0.0000 C   0  0  1  0  0  0
   24.7850  -17.7238    0.0000 C   0  0  2  0  0  0
   23.6045  -17.0423    0.0000 C   0  0
   22.4241  -17.7238    0.0000 C   0  0  2  0  0  0
   27.1457  -19.0868    0.0000 C   0  0
   27.1457  -17.7238    0.0000 C   0  0
   25.9654  -17.0423    0.0000 C   0  0  2  0  0  0
   17.7025  -21.8129    0.0000 O   0  0
   21.2437  -18.4053    0.0000 C   0  0
   21.2457  -17.0435    0.0000 O   0  0
   24.7850  -16.3608    0.0000 C   0  0
   25.9654  -15.4748    0.0000 C   0  0
   27.1457  -16.3608    0.0000 O   0  0
   27.1497  -14.7911    0.0000 C   0  0
   24.7889  -14.7955    0.0000 O   0  0
   28.3156  -15.4643    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 17 23  1  6
 22 24  1  0
 22 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C07369
DB00860

> <Synonyms>
Prednisolone
Prednisolone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Prednisolone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
4703

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   17.8329  -19.7684    0.0000 C   0  0
   17.8329  -21.1314    0.0000 C   0  0
   19.0133  -21.8129    0.0000 C   0  0
   20.1937  -21.1314    0.0000 C   0  0
   20.1937  -19.7684    0.0000 C   0  0  2  0  0  0
   19.0133  -19.0868    0.0000 C   0  0
   21.3741  -21.8129    0.0000 C   0  0
   22.5545  -21.1314    0.0000 C   0  0
   22.5545  -19.7684    0.0000 C   0  0  2  0  0  0
   21.3741  -19.0868    0.0000 C   0  0  2  0  0  0
   23.7350  -19.0868    0.0000 C   0  0  1  0  0  0
   23.7350  -17.7238    0.0000 C   0  0  2  0  0  0
   22.5545  -17.0423    0.0000 C   0  0
   21.3741  -17.7238    0.0000 C   0  0
   26.0957  -19.0868    0.0000 C   0  0
   26.0957  -17.7238    0.0000 C   0  0
   24.9154  -17.0423    0.0000 C   0  0  2  0  0  0
   16.6525  -21.8129    0.0000 O   0  0
   20.1937  -18.4053    0.0000 C   0  0
   20.1957  -17.0435    0.0000 O   0  0
   23.7350  -16.3608    0.0000 C   0  0
   24.9154  -15.4748    0.0000 C   0  0
   26.0957  -16.3608    0.0000 O   0  0
   26.0997  -14.7911    0.0000 C   0  0
   23.7389  -14.7955    0.0000 O   0  0
   27.2656  -15.4643    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  2  0
 12 21  1  1
 17 22  1  1
 17 23  1  6
 22 24  1  0
 22 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C07370
DB00635

> <Synonyms>
Prednisone
Prednisone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Prednisone

> <Canonical_Smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
4704

> <Molecular_Formula>
C21H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.178025

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   22.4914  -18.6613    0.0000 C   0  0
   23.6964  -17.9536    0.0000 C   0  0
   21.2571  -17.9768    0.0000 C   0  0
   22.4914  -20.0653    0.0000 C   0  0
   23.6964  -19.3574    0.0000 C   0  0
   24.9073  -18.6379    0.0000 C   0  0
   23.7489  -16.5496    0.0000 C   0  0
   20.0522  -18.6613    0.0000 N   0  0
   21.2571  -16.5554    0.0000 O   0  0
   21.2571  -20.7673    0.0000 N   0  0
   23.6847  -20.7673    0.0000 O   0  0
   25.0946  -19.3574    0.0000 C   0  0
   26.1124  -17.9302    0.0000 C   0  0
   24.8839  -15.8417    0.0000 C   0  0
   20.0522  -20.0653    0.0000 C   0  0
   26.1007  -16.5320    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 13 16  2  0
 10 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C07371
DB00794

> <Synonyms>
Primidone
 5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione
Primidone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Primidone

> <Canonical_Smiles>
CCC1(C(=O)NCNC1=O)c2ccccc2

> <MMDid>
4705

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   23.5954  -17.3956    0.0000 C   0  0
   22.3946  -16.6962    0.0000 S   0  0
   23.5954  -18.7944    0.0000 C   0  0
   24.8135  -16.6962    0.0000 C   0  0
   21.1824  -17.3897    0.0000 N   0  0
   21.3922  -15.6995    0.0000 O   0  0
   23.3797  -15.6995    0.0000 O   0  0
   24.8135  -19.4996    0.0000 C   0  0
   26.0257  -17.3956    0.0000 C   0  0
   19.9702  -16.6904    0.0000 C   0  0
   21.1824  -18.7827    0.0000 C   0  0
   26.0257  -18.7944    0.0000 C   0  0
   18.7578  -17.3782    0.0000 C   0  0
   19.9702  -19.4762    0.0000 C   0  0
   27.2439  -19.4996    0.0000 C   0  0
   17.5456  -16.6845    0.0000 C   0  0
   19.9702  -20.8750    0.0000 C   0  0
   27.2439  -20.8984    0.0000 O   0  0
   28.4561  -18.7944    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
  9 12  1  0
M  END
> <Source_Id>
C07372
D00475
DB01032

> <Synonyms>
Probenecid
Probenecid (JP15/USP/INN)
 Benemid (TN)
Probenecid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Probenecid

> <Canonical_Smiles>
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O

> <MMDid>
4706

> <Molecular_Formula>
C13H19NO4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.10348

$$$$

  SciTegic01210910582D

 35 36  0  0  0  0            999 V2000
   29.1424  -20.4730    0.0000 C   0  0
   27.9303  -19.7622    0.0000 C   0  0
   30.3426  -21.1839    0.0000 C   0  0
   28.4373  -21.6849    0.0000 C   0  0
   29.8357  -19.2669    0.0000 C   0  0
   27.9420  -18.3578    0.0000 C   0  0
   26.7301  -20.4555    0.0000 C   0  0
   26.7359  -17.6587    0.0000 C   0  0
   29.1541  -17.6645    0.0000 O   0  0
   25.5240  -19.7505    0.0000 C   0  0
   26.7418  -16.2603    0.0000 C   0  0
   25.5240  -18.3520    0.0000 C   0  0
   24.3178  -20.4497    0.0000 S   0  0
   26.7359  -14.8619    0.0000 C   0  0
   28.1343  -16.2660    0.0000 C   0  0
   25.3317  -16.2660    0.0000 C   0  0
   23.1057  -19.7446    0.0000 C   0  0
   21.8939  -20.4381    0.0000 S   0  0
   24.0965  -18.7483    0.0000 C   0  0
   22.1095  -18.7483    0.0000 C   0  0
   20.6877  -19.7388    0.0000 C   0  0
   20.6936  -18.3230    0.0000 C   0  0
   19.4641  -20.4321    0.0000 C   0  0
   19.4699  -17.6238    0.0000 C   0  0
   18.2637  -19.7329    0.0000 C   0  0
   19.4699  -16.2253    0.0000 C   0  0
   18.2637  -18.3230    0.0000 C   0  0
   17.0519  -20.4321    0.0000 C   0  0
   19.4582  -14.8269    0.0000 C   0  0
   20.8683  -16.2311    0.0000 C   0  0
   18.0657  -16.2370    0.0000 C   0  0
   17.0459  -17.6238    0.0000 O   0  0
   15.8340  -21.1314    0.0000 C   0  0
   17.7452  -21.6442    0.0000 C   0  0
   16.3410  -19.2202    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
 10 12  2  0
 25 27  2  0
M  END
> <Source_Id>
C07373
D00476
DB01599

> <Synonyms>
Probucol
Probucol (JAN/USP/INN)
 Lorelco (TN)
Probucol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Probucol

> <Canonical_Smiles>
CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <MMDid>
4707

> <Molecular_Formula>
C31H48O2S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.309572

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.6098  -17.9086    0.0000 C   0  0
   21.8228  -18.6025    0.0000 C   0  0
   20.6098  -16.5030    0.0000 C   0  0
   19.3969  -18.6084    0.0000 C   0  0
   23.0359  -17.9086    0.0000 O   0  0
   21.8228  -20.0079    0.0000 O   0  0
   19.3969  -15.7974    0.0000 C   0  0
   18.1897  -17.9143    0.0000 C   0  0
   24.2488  -18.5967    0.0000 C   0  0
   18.1838  -16.5030    0.0000 C   0  0
   25.4620  -17.9026    0.0000 C   0  0
   16.9649  -15.8031    0.0000 N   0  0
   26.6749  -18.5908    0.0000 N   0  0
   27.8764  -17.8910    0.0000 C   0  0
   26.6749  -19.9905    0.0000 C   0  0
   29.0893  -18.5850    0.0000 C   0  0
   27.8880  -20.6960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
  8 10  2  0
M  END
> <Source_Id>
C07375
DB00721

> <Synonyms>
Procaine
Procaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Procaine

> <Canonical_Smiles>
CCN(CC)CCOC(=O)c1ccc(N)cc1

> <MMDid>
4708

> <Molecular_Formula>
C13H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.152478

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    9.8700   -8.9600    0.0000 N   0  0
   11.0824   -8.2600    0.0000 C   0  0
   12.2949   -8.9600    0.0000 C   0  0
   13.5073   -8.2600    0.0000 C   0  0
   14.7197   -8.9600    0.0000 C   0  0
   15.9322   -8.2600    0.0000 C   0  0
   17.1446   -8.9600    0.0000 C   0  0
    8.6576   -8.2600    0.0000 C   0  0
    7.6172   -9.1968    0.0000 C   0  0
    8.1866  -10.4758    0.0000 C   0  0
    9.5789  -10.3294    0.0000 C   0  0
   13.5073   -6.8600    0.0000 C   0  0
   14.7218   -6.1588    0.0000 C   0  0
   14.7218   -4.7588    0.0000 C   0  0
   13.5093   -4.0588    0.0000 C   0  0
   12.2949   -4.7600    0.0000 C   0  0
   12.2949   -6.1600    0.0000 C   0  0
   14.7197  -10.3600    0.0000 C   0  0
   15.9322  -11.0600    0.0000 C   0  0
   17.1446  -10.3600    0.0000 C   0  0
   14.7197   -7.5600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
  4 21  1  0
M  END
> <Source_Id>
C07378
DB00387

> <Synonyms>
Procyclidine
Procyclidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Procyclidine

> <Canonical_Smiles>
OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3

> <MMDid>
4709

> <Molecular_Formula>
C19H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.224914

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   26.9500  -18.2700    0.0000 C   0  0
   26.9500  -19.6700    0.0000 C   0  0
   28.1400  -20.3700    0.0000 C   0  0
   29.4000  -19.6700    0.0000 C   0  0
   29.4000  -18.2700    0.0000 C   0  0
   28.1400  -17.5000    0.0000 C   0  0
   30.5900  -20.3700    0.0000 S   0  0
   31.7800  -19.6700    0.0000 C   0  0
   31.7800  -18.2700    0.0000 C   0  0
   30.5900  -17.5000    0.0000 N   0  0
   33.0400  -20.3700    0.0000 C   0  0
   34.2300  -19.6700    0.0000 C   0  0
   34.2300  -18.2700    0.0000 C   0  0
   33.0400  -17.5000    0.0000 C   0  0
   30.5900  -16.1000    0.0000 C   0  0
   31.7800  -15.4000    0.0000 C   0  0
   32.9700  -16.1000    0.0000 C   0  0
   34.1600  -15.4700    0.0000 N   0  0
   35.3500  -16.1000    0.0000 C   0  0
   34.1600  -14.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C07379
DB00420

> <Synonyms>
Promazine
Promazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Promazine

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccccc13

> <MMDid>
4710

> <Molecular_Formula>
C17H20N2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.134719

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   34.0614  -17.5171    0.0000 C   0  0
   34.0673  -18.9261    0.0000 C   0  0
   32.8446  -16.8244    0.0000 O   0  0
   35.2840  -16.8185    0.0000 C   0  0
   32.8562  -19.6305    0.0000 C   0  0
   35.2840  -19.6248    0.0000 C   0  0
   32.8562  -15.4271    0.0000 C   0  0
   36.4952  -17.5171    0.0000 C   0  0
   31.6510  -18.9318    0.0000 C   0  0
   32.8621  -21.0279    0.0000 O   0  0
   36.4892  -18.9202    0.0000 C   0  0
   31.6510  -14.7225    0.0000 C   0  0
   30.4458  -19.6364    0.0000 C   0  0
   30.4458  -15.4328    0.0000 C   0  0
   31.6452  -13.3251    0.0000 O   0  0
   29.2289  -18.9435    0.0000 C   0  0
   29.2348  -14.7341    0.0000 N   0  0
   29.2289  -17.5404    0.0000 C   0  0
   28.0296  -19.6481    0.0000 C   0  0
   28.0296  -15.4387    0.0000 C   0  0
   28.0120  -16.8535    0.0000 C   0  0
   26.8068  -18.9611    0.0000 C   0  0
   26.8127  -14.7400    0.0000 C   0  0
   26.7953  -17.5520    0.0000 C   0  0
   25.6018  -15.4445    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 23 25  1  0
  8 11  2  0
 22 24  1  0
M  END
> <Source_Id>
C07381
DB01182

> <Synonyms>
Propafenone
Propafenone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Propafenone

> <Canonical_Smiles>
CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

> <MMDid>
4711

> <Molecular_Formula>
C21H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.199094

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   24.7324  -18.0951    0.0000 C   0  0
   23.5001  -18.7842    0.0000 C   0  0
   24.7383  -16.6876    0.0000 C   0  0
   25.9414  -18.7959    0.0000 C   0  0
   22.3029  -18.0774    0.0000 C   0  0
   23.5235  -15.9751    0.0000 C   0  0
   27.1503  -18.1067    0.0000 O   0  0
   25.9997  -20.2033    0.0000 O   0  0
   22.3088  -16.6817    0.0000 C   0  0
   21.0823  -18.7666    0.0000 N   0  0
   28.3651  -18.8076    0.0000 C   0  0
   21.0999  -15.9692    0.0000 O   0  0
   29.5798  -18.1125    0.0000 C   0  0
   19.8852  -16.6643    0.0000 C   0  0
   30.7945  -18.8133    0.0000 N   0  0
   18.6763  -15.9692    0.0000 C   0  0
   32.0034  -18.1184    0.0000 C   0  0
   30.7888  -20.2150    0.0000 C   0  0
   17.4731  -16.6643    0.0000 C   0  0
   33.2124  -18.8193    0.0000 C   0  0
   31.9918  -20.9275    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  6  9  2  0
M  END
> <Source_Id>
C07383
DB00807

> <Synonyms>
Proparacaine
 Proxymetacaine
Proparacaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Proparacaine

> <Canonical_Smiles>
CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC

> <MMDid>
4712

> <Molecular_Formula>
C16H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.194343

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   24.0150  -19.8174    0.0000 C   0  0
   22.7982  -19.1095    0.0000 N   0  0
   24.0150  -21.2213    0.0000 C   0  0
   25.2199  -19.1212    0.0000 C   0  0
   21.5874  -19.8174    0.0000 C   0  0
   22.7982  -17.7116    0.0000 C   0  0
   22.7982  -21.9232    0.0000 S   0  0
   25.2199  -21.9173    0.0000 C   0  0
   26.4307  -19.8174    0.0000 C   0  0
   21.5874  -21.2213    0.0000 C   0  0
   20.3765  -19.1212    0.0000 C   0  0
   24.0090  -17.0097    0.0000 C   0  0
   26.4365  -21.2213    0.0000 C   0  0
   27.6415  -19.1095    0.0000 C   0  0
   20.3765  -21.9232    0.0000 C   0  0
   19.1657  -19.8232    0.0000 C   0  0
   24.0033  -15.6117    0.0000 N   0  0
   25.2199  -17.7116    0.0000 C   0  0
   28.8523  -19.8057    0.0000 C   0  0
   27.6356  -17.7116    0.0000 O   0  0
   19.1657  -21.2271    0.0000 C   0  0
   22.7865  -14.9156    0.0000 C   0  0
   25.2139  -14.9039    0.0000 C   0  0
   30.0632  -19.1038    0.0000 C   0  0
   29.9682  -21.5689    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  2  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
  7 10  1  0
  9 13  1  0
 16 21  1  0
M  END
> <Source_Id>
C07384

> <Synonyms>
Propiomazine hydrochloride
 Largon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propiomazine hydrochloride

> <Canonical_Smiles>
Cl.CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1

> <MMDid>
4713

> <Molecular_Formula>
C20H25ClN2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.13761171

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   26.0400  -18.0659    0.0000 C   0  0
   24.8327  -18.7949    0.0000 C   0  0
   27.2938  -18.7892    0.0000 C   0  0
   26.0691  -16.6428    0.0000 C   0  0
   24.8794  -20.2063    0.0000 C   0  0
   23.5787  -18.0776    0.0000 C   0  0
   28.5420  -18.0717    0.0000 N   0  0
   27.2938  -20.2356    0.0000 C   0  0
   27.2938  -15.8846    0.0000 N   0  0
   25.0776  -16.0713    0.0000 N   0  0
   23.5728  -20.9762    0.0000 C   0  0
   22.3539  -18.7892    0.0000 C   0  0
   28.5537  -16.6021    0.0000 C   0  0
   22.3248  -20.2530    0.0000 C   0  0
   29.4868  -15.9780    0.0000 N   0  0
   21.1933  -20.9470    0.0000 Cl  0  0
   28.5090  -20.9360    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
 11 14  2  0
 13 15  1  0
 14 16  1  0
  9 13  1  0
 12 14  1  0
  8 17  1  0
M  END
> <Source_Id>
C07391
DB00205

> <Synonyms>
Pyrimethamine
Pyrimethamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pyrimethamine

> <Canonical_Smiles>
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2

> <MMDid>
4714

> <Molecular_Formula>
C12H13ClN4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.08287371

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   25.6360  -17.1678    0.0000 C   0  0  1  0  0  0
   26.7988  -17.8504    0.0000 C   0  0  2  0  0  0
   24.4616  -17.8389    0.0000 C   0  0  2  0  0  0
   25.6476  -15.8198    0.0000 C   0  0
   28.0316  -17.1794    0.0000 C   0  0  1  0  0  0
   26.7988  -19.1983    0.0000 C   0  0
   24.4559  -19.1867    0.0000 C   0  0  1  0  0  0
   23.2988  -17.1619    0.0000 C   0  0
   26.8220  -15.1546    0.0000 C   0  0
   27.9791  -15.8372    0.0000 C   0  0  2  0  0  0
   30.2867  -17.1382    0.0000 C   0  0
   25.6244  -19.8637    0.0000 C   0  0
   23.2988  -19.8578    0.0000 C   0  0
   22.1244  -17.8389    0.0000 C   0  0
   29.1476  -15.1778    0.0000 C   0  0  1  0  0  0
   30.3047  -15.8661    0.0000 C   0  0
   22.1244  -19.1867    0.0000 C   0  0
   20.9617  -17.1619    0.0000 C   0  0
   30.2584  -14.4316    0.0000 C   0  0
   29.1650  -13.4769    0.0000 O   0  0
   20.9617  -19.8578    0.0000 O   0  0
   19.7873  -17.8389    0.0000 O   0  0
   27.9791  -14.4491    0.0000 C   0  0
   24.4616  -16.4508    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  6
 15 20  1  1
 17 21  2  0
 18 22  1  0
  7 12  1  0
  9 10  1  0
 14 17  1  0
 15 16  1  0
 10 23  1  1
  3 24  1  1
M  END
> <Source_Id>
C07393

> <Synonyms>
Oxymetholone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxymetholone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)\C(=C/O)\C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
4715

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 62 68  0  0  1  0            999 V2000
   46.8254  -19.5290    0.0000 C   0  0
   47.9518  -20.1733    0.0000 C   0  0  1  0  0  0
   46.0125  -20.4114    0.0000 C   0  0  1  0  0  0
   46.8254  -18.2225    0.0000 C   0  0  2  0  0  0
   49.0780  -19.5290    0.0000 C   0  0  2  0  0  0
   49.1245  -20.9222    0.0000 C   0  0
   47.9402  -21.5842    0.0000 O   0  0
   43.4929  -20.3941    0.0000 C   0  0  1  0  0  0
   46.0301  -22.7050    0.0000 O   0  0
   45.1128  -17.1370    0.0000 C   0  0
   47.9518  -17.5781    0.0000 C   0  0  2  0  0  0
   46.9125  -16.3636    0.0000 C   0  0
   50.1754  -20.2720    0.0000 O   0  0
   49.0780  -18.2225    0.0000 C   0  0
   49.1536  -22.2924    0.0000 C   0  0
   43.4929  -19.0877    0.0000 C   0  0
   42.3665  -21.0500    0.0000 C   0  0
   43.4754  -21.6654    0.0000 O   0  0
   44.8921  -23.3379    0.0000 C   0  0
   42.3724  -17.1427    0.0000 C   0  0  1  0  0  0
   45.1360  -15.7087    0.0000 O   0  0
   47.9576  -16.5511    0.0000 O   0  0
   50.3785  -21.6073    0.0000 C   0  0
   49.1420  -23.7034    0.0000 O   0  0
   42.3665  -18.4431    0.0000 C   0  0
   44.4448  -18.0891    0.0000 C   0  0
   44.4388  -19.6624    0.0000 C   0  0
   41.2403  -20.3941    0.0000 C   0  0  1  0  0  0
   44.8747  -24.6440    0.0000 C   0  0
   43.7774  -22.6701    0.0000 O   0  0
   41.2460  -16.4866    0.0000 O   0  0
   41.2403  -19.0877    0.0000 C   0  0
   39.7480  -21.1370    0.0000 O   0  0
   43.7483  -25.2769    0.0000 C   0  0
   46.0068  -25.3059    0.0000 C   0  0
   41.2460  -15.1862    0.0000 C   0  0
   40.1139  -18.4431    0.0000 C   0  0
   38.4415  -20.4636    0.0000 C   0  0
   43.7250  -26.5717    0.0000 C   0  0
   45.9836  -26.6066    0.0000 C   0  0
   42.3724  -14.5358    0.0000 C   0  0
   40.1255  -14.5358    0.0000 O   0  0
   37.2629  -21.1429    0.0000 C   0  0  1  0  0  0
   38.4415  -19.1109    0.0000 O   0  0
   44.8515  -27.2510    0.0000 C   0  0
   36.0901  -20.4636    0.0000 C   0  0  2  0  0  0
   37.2629  -22.4957    0.0000 O   0  0
   34.9173  -21.1429    0.0000 C   0  0
   36.0901  -19.1109    0.0000 N   0  0
   33.7387  -20.4636    0.0000 C   0  0
   34.9173  -22.4957    0.0000 C   0  0
   34.9115  -18.4375    0.0000 C   0  0
   32.5660  -21.1429    0.0000 C   0  0
   33.7387  -23.1807    0.0000 C   0  0
   34.9115  -17.0845    0.0000 C   0  0
   33.7387  -19.1109    0.0000 O   0  0
   32.5660  -22.4957    0.0000 C   0  0
   33.7330  -16.4054    0.0000 C   0  0
   36.0843  -16.4054    0.0000 C   0  0
   33.7330  -15.0468    0.0000 C   0  0
   36.0843  -15.0468    0.0000 C   0  0
   34.9115  -14.3674    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  4 12  1  1
  5 13  1  1
  5 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  0
 10 21  2  0
 11 22  1  1
 15 23  1  0
 15 24  2  0
 16 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
 19 30  2  0
 20 31  1  1
 25 32  2  0
 28 33  1  6
 29 34  2  0
 29 35  1  0
 31 36  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  2  0
 36 41  1  0
 36 42  2  0
 38 43  1  0
 38 44  2  0
 39 45  2  0
 43 46  1  0
 43 47  1  6
 46 48  1  0
 46 49  1  6
 48 50  2  0
 48 51  1  0
 49 52  1  0
 50 53  1  0
 51 54  2  0
 52 55  1  0
 52 56  2  0
 53 57  2  0
 55 58  1  0
 55 59  2  0
 58 60  2  0
 59 61  1  0
 60 62  1  0
  6 13  1  0
 11 14  1  0
 20 25  1  0
 28 32  1  0
 40 45  1  0
 54 57  1  0
 61 62  2  0
M  END
> <Source_Id>
C07394
LMPR0104390001

> <Synonyms>
Paclitaxel
LMPR0104390001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Paclitaxel

> <Canonical_Smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
4716

> <Molecular_Formula>
C47H51NO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.330959

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   25.0013  -20.9366    0.0000 C   0  0
   23.4754  -20.9366    0.0000 P   0  0
   26.7084  -20.9366    0.0000 P   0  0
   25.0013  -19.8433    0.0000 C   0  0
   25.0071  -22.3046    0.0000 O   0  0
   22.0546  -20.9366    0.0000 O   0  0
   23.4754  -22.3105    0.0000 O   0  0
   23.4754  -19.4634    0.0000 O   0  0
   26.7084  -22.3690    0.0000 O   0  0
   26.7551  -19.3990    0.0000 O   0  0
   28.0648  -20.9366    0.0000 O   0  0
   25.9424  -19.2938    0.0000 C   0  0
   25.9367  -17.8731    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  2  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C07395
PAMIDRONATE
D07281
DB00282

> <Synonyms>
Pamidronate
 Pamidronic acid
pamidronate
Pamidronic acid (INN)
 Ribodroat (TN)
Pamidronate

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Pamidronate

> <Canonical_Smiles>
NCCC(O)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
4717

> <Molecular_Formula>
C3H11NO7P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.001078

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   22.5362  -17.9085    0.0000 C   0  0
   22.5360  -19.0904    0.0000 C   0  0
   23.8466  -17.2473    0.0000 N   0  0
   21.0029  -16.9607    0.0000 N   0  0
   21.5705  -20.0559    0.0000 C   0  0
   23.8466  -19.4591    0.0000 C   0  0
   25.0344  -18.0022    0.0000 C   0  0
   23.8875  -15.8430    0.0000 C   0  0
   19.4349  -17.9260    0.0000 C   0  0
   20.1721  -20.0676    0.0000 S   0  0
   21.9275  -21.3782    0.0000 C   0  0
   24.2094  -20.7697    0.0000 C   0  0
   26.2747  -17.3410    0.0000 C   0  0
   25.1338  -15.1877    0.0000 C   0  0
   19.4932  -19.2777    0.0000 C   0  0
   18.2471  -17.2298    0.0000 C   0  0
   23.2439  -21.7293    0.0000 C   0  0
   26.3275  -15.9309    0.0000 N   0  0
   18.2296  -19.9564    0.0000 C   0  0
   17.0535  -17.9026    0.0000 C   0  0
   27.5387  -15.2288    0.0000 C   0  0
   17.0535  -19.2777    0.0000 C   0  0
   28.7499  -15.9192    0.0000 C   0  0
   29.9611  -15.2228    0.0000 O   0  0
   31.1780  -15.9133    0.0000 C   0  0
   32.3950  -15.2170    0.0000 C   0  0
   33.6121  -15.9075    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 11 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 19 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 10 15  1  0
 12 17  1  0
 14 18  1  0
 20 22  1  0
M  END
> <Source_Id>
C07397
HMDB05021
DB01224

> <Synonyms>
Quetiapine
 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1- piperazinyl)ethoxy]ethanol
Quetiapine
Quetiapine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Quetiapine

> <Canonical_Smiles>
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24

> <MMDid>
4718

> <Molecular_Formula>
C21H25N3O2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.166748

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   29.6160  -19.7869    0.0000 C   0  0
   30.8254  -19.0842    0.0000 C   0  0
   28.4007  -19.0843    0.0000 N   0  0
   30.8317  -17.6928    0.0000 C   0  0
   32.0276  -19.7859    0.0000 C   0  0
   28.4048  -17.6850    0.0000 C   0  0  1  0  0  0
   29.6164  -16.9903    0.0000 C   0  0
   32.0351  -17.0001    0.0000 C   0  0
   33.2390  -19.0911    0.0000 C   0  0
   33.2402  -17.6969    0.0000 C   0  0
   24.7769  -19.7891    0.0000 N   0  0
   23.5662  -19.0932    0.0000 C   0  0  2  0  0  0
   23.5603  -17.6894    0.0000 C   0  0
   22.3496  -19.8008    0.0000 C   0  0
   24.7769  -16.9876    0.0000 O   0  0
   22.3379  -16.9933    0.0000 O   0  0
   21.1331  -19.1106    0.0000 C   0  0
   24.7710  -15.5838    0.0000 C   0  0
   19.9224  -19.8008    0.0000 C   0  0
   23.5545  -14.8879    0.0000 C   0  0
   19.9224  -21.2162    0.0000 C   0  0
   18.7176  -19.1106    0.0000 C   0  0
   18.7176  -21.9238    0.0000 C   0  0
   17.4952  -19.8008    0.0000 C   0  0
   17.4952  -21.2162    0.0000 C   0  0
   25.9837  -19.0843    0.0000 C   0  0  2  0  0  0
   27.1922  -19.7840    0.0000 C   0  0
   27.1922  -21.1833    0.0000 O   0  0
   25.9810  -17.6850    0.0000 C   0  0
   28.3936  -16.2787    0.0000 C   0  0
   29.5999  -15.5694    0.0000 O   0  0
   27.1763  -15.5887    0.0000 O   0  0
  6  7  1  0
  9 10  1  0
  1  2  1  0
  1  3  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 25  2  0
  2  4  2  0
 11 26  1  0
  2  5  1  0
 26 27  1  0
 27  3  1  0
  3  6  1  0
 27 28  2  0
  4  7  1  0
 26 29  1  1
  4  8  1  0
  6 30  1  6
  5  9  2  0
 30 31  1  0
  8 10  2  0
 30 32  2  0
M  END
> <Source_Id>
C07398
DB00881

> <Synonyms>
Quinapril
Quinapril

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Quinapril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O

> <MMDid>
4719

> <Molecular_Formula>
C25H30N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.215473

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   22.4527  -18.2698    0.0000 C   0  0
   21.2374  -17.5629    0.0000 N   0  3
   22.4527  -19.6665    0.0000 C   0  0
   23.6682  -17.5629    0.0000 C   0  0
   20.0278  -18.2698    0.0000 C   0  0
   21.2374  -16.1780    0.0000 C   0  0
   21.2374  -20.3734    0.0000 C   0  0
   24.8660  -18.2698    0.0000 N   0  0
   20.0278  -19.6665    0.0000 C   0  0
   26.0871  -17.5629    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  8 10  1  0
  7  9  1  0
M  CHG  1   2   1
M  END
> <Source_Id>
C07400

> <Synonyms>
Pralidoxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pralidoxime

> <Canonical_Smiles>
C[n+]1ccccc1\C=N\O

> <MMDid>
4720

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
137.072037

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.6136  -17.9199    0.0000 C   0  0
   21.8218  -18.6204    0.0000 C   0  0
   20.5496  -16.5132    0.0000 C   0  0
   19.3822  -18.6087    0.0000 C   0  0
   23.0360  -17.9316    0.0000 N   0  0
   21.8161  -20.0269    0.0000 O   0  0
   19.4056  -15.8011    0.0000 C   0  0
   18.1857  -17.9023    0.0000 C   0  0
   24.2442  -18.6261    0.0000 C   0  0
   18.1974  -16.5074    0.0000 C   0  0
   25.4582  -17.9374    0.0000 C   0  0
   16.9833  -15.7953    0.0000 N   0  0
   26.6723  -18.6378    0.0000 N   0  0
   27.8805  -17.9433    0.0000 C   0  0
   26.6664  -20.0386    0.0000 C   0  0
   29.0945  -18.6435    0.0000 C   0  0
   27.8688  -20.7507    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
  8 10  1  0
M  END
> <Source_Id>
C07401
DB01035

> <Synonyms>
Procainamide
Procainamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Procainamide

> <Canonical_Smiles>
CCN(CC)CCNC(=O)c1ccc(N)cc1

> <MMDid>
4721

> <Molecular_Formula>
C13H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.168462

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   24.2735  -18.2646    0.0000 C   0  0
   25.5061  -19.0006    0.0000 C   0  0
   24.2735  -16.8744    0.0000 C   0  0
   23.0819  -18.9656    0.0000 C   0  0
   26.7036  -18.3113    0.0000 N   0  0
   25.5061  -20.4086    0.0000 O   0  0
   23.0819  -16.1734    0.0000 C   0  0
   21.8610  -18.2531    0.0000 C   0  0
   27.9188  -19.0299    0.0000 C   0  0
   21.8610  -16.8744    0.0000 C   0  0
   27.9188  -20.4086    0.0000 C   0  0
   29.1221  -18.3347    0.0000 C   0  0
   20.6284  -16.1324    0.0000 C   0  0
   19.4075  -16.8101    0.0000 N   0  0
   18.2159  -16.0916    0.0000 N   0  0
   16.9891  -16.7926    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 10  1  0
M  END
> <Source_Id>
C07402
DB01168

> <Synonyms>
Procarbazine
Procarbazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Procarbazine

> <Canonical_Smiles>
CNNCc1ccc(cc1)C(=O)NC(C)C

> <MMDid>
4722

> <Molecular_Formula>
C12H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.152812

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   26.6700  -18.5500    0.0000 C   0  0
   26.6700  -19.9500    0.0000 C   0  0
   27.8600  -20.6500    0.0000 C   0  0
   29.1200  -19.9500    0.0000 C   0  0
   29.1200  -18.5500    0.0000 C   0  0
   27.8600  -17.8500    0.0000 C   0  0
   30.3100  -20.6500    0.0000 S   0  0
   31.5000  -19.9500    0.0000 C   0  0
   31.5000  -18.5500    0.0000 C   0  0
   30.3100  -17.8500    0.0000 N   0  0
   32.7600  -20.6500    0.0000 C   0  0
   33.9500  -19.9500    0.0000 C   0  0
   33.9500  -18.5500    0.0000 C   0  0
   32.7600  -17.8500    0.0000 C   0  0
   30.3100  -16.4500    0.0000 C   0  0
   35.1400  -17.8500    0.0000 Cl  0  0
   31.5000  -15.7500    0.0000 C   0  0
   32.6900  -16.4500    0.0000 C   0  0
   33.8800  -15.7500    0.0000 N   0  0
   35.0700  -16.4500    0.0000 C   0  0
   36.3300  -15.7500    0.0000 C   0  0
   36.3300  -14.3500    0.0000 N   0  0
   35.1400  -13.6500    0.0000 C   0  0
   33.8800  -14.3500    0.0000 C   0  0
   37.5200  -13.6500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C07403
D00493
DB00433

> <Synonyms>
Prochlorperazine
Prochlorperazine (JAN/USP/INN)
 Compro (TN)
Prochlorperazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Prochlorperazine

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <MMDid>
4723

> <Molecular_Formula>
C20H24ClN3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.13794571

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   25.3291  -19.1045    0.0000 N   0  0
   26.5689  -19.8030    0.0000 C   0  0
   24.1359  -19.8030    0.0000 C   0  0
   25.3291  -17.6902    0.0000 C   0  0
   26.5689  -21.2116    0.0000 C   0  0
   27.7621  -19.1045    0.0000 C   0  0
   24.1359  -21.2116    0.0000 C   0  0
   22.9369  -19.1045    0.0000 C   0  0
   26.5340  -17.0033    0.0000 C   0  0
   25.3291  -21.9041    0.0000 S   0  0
   27.7621  -21.9041    0.0000 C   0  0
   28.9670  -19.8030    0.0000 C   0  0
   22.9369  -21.9041    0.0000 C   0  0
   21.6971  -19.8030    0.0000 C   0  0
   26.5340  -15.6820    0.0000 N   0  0
   27.7272  -17.6902    0.0000 C   0  0
   28.9670  -21.2116    0.0000 C   0  0
   21.6971  -21.2116    0.0000 C   0  0
   25.1953  -14.9079    0.0000 C   0  0
   27.6690  -14.9428    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
  9 16  1  0
 11 17  2  0
 13 18  2  0
 15 19  1  0
 15 20  1  0
  7 10  1  0
 12 17  1  0
 14 18  1  0
M  END
> <Source_Id>
C07404
D00494
DB01069

> <Synonyms>
Promethazine
 10-(2-Dimethylaminopropyl)phenothiazine
Promethazine (JAN/INN)
Promethazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Promethazine

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccccc13)N(C)C

> <MMDid>
4724

> <Molecular_Formula>
C17H20N2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.134719

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   21.5191  -17.5543    0.0000 C   0  0
   20.3022  -16.8464    0.0000 N   0  0
   21.5132  -18.9583    0.0000 C   0  0
   22.7241  -16.8581    0.0000 C   0  0
   19.0912  -17.5543    0.0000 C   0  0
   20.3022  -15.4483    0.0000 C   0  0
   20.2964  -19.6603    0.0000 S   0  0
   22.7241  -19.6544    0.0000 C   0  0
   23.9293  -17.5543    0.0000 C   0  0
   19.0855  -18.9583    0.0000 C   0  0
   17.8745  -16.8581    0.0000 C   0  0
   21.5132  -14.7462    0.0000 C   0  0
   23.9351  -18.9583    0.0000 C   0  0
   25.1401  -16.8464    0.0000 C   0  0
   17.8803  -19.6661    0.0000 C   0  0
   16.6693  -17.5601    0.0000 C   0  0
   21.5074  -13.3482    0.0000 N   0  0
   22.7184  -15.4483    0.0000 C   0  0
   26.3570  -17.5426    0.0000 C   0  0
   25.1344  -15.4483    0.0000 O   0  0
   16.6635  -18.9641    0.0000 C   0  0
   20.2905  -12.6519    0.0000 C   0  0
   22.7124  -12.6402    0.0000 C   0  0
   27.5680  -16.8406    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  2  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
  7 10  1  0
  9 13  1  0
 16 21  1  0
M  END
> <Source_Id>
C07405
D02361
DB00777

> <Synonyms>
Propiomazine
Propiomazine (USAN/INN)
Propiomazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Propiomazine

> <Canonical_Smiles>
CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1

> <MMDid>
4725

> <Molecular_Formula>
C20H24N2OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.160934

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   23.9517  -18.4041    0.0000 C   0  0  2  0  0  0
   23.9459  -16.9983    0.0000 C   0  0
   22.7324  -19.1101    0.0000 C   0  0
   23.9517  -19.7925    0.0000 C   0  0  1  0  0  0
   25.1592  -19.0867    0.0000 O   0  0
   22.7324  -16.2982    0.0000 C   0  0
   25.1592  -16.2982    0.0000 C   0  0
   21.5191  -18.4041    0.0000 C   0  0
   25.1592  -20.4985    0.0000 C   0  0
   22.7324  -20.4868    0.0000 C   0  0
   26.3725  -18.3924    0.0000 C   0  0
   22.7324  -14.8924    0.0000 C   0  0
   25.1592  -14.8924    0.0000 C   0  0
   21.5191  -17.0099    0.0000 C   0  0
   20.3056  -19.1158    0.0000 C   0  0
   25.1592  -21.8926    0.0000 N   0  0
   27.5860  -19.0808    0.0000 C   0  0
   26.3725  -16.9866    0.0000 O   0  0
   23.9459  -14.1981    0.0000 C   0  0
   20.2999  -16.3099    0.0000 C   0  0
   19.0980  -18.4158    0.0000 C   0  0
   26.3725  -22.5927    0.0000 C   0  0
   23.9459  -22.5927    0.0000 C   0  0
   28.7936  -18.3809    0.0000 C   0  0
   19.0923  -17.0099    0.0000 C   0  0
  1  2  1  1
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  1  0
 15 21  2  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 20 25  2  0
 13 19  2  0
 21 25  1  0
M  END
> <Source_Id>
C07406

> <Synonyms>
Propoxyphene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propoxyphene

> <Canonical_Smiles>
CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2

> <MMDid>
4726

> <Molecular_Formula>
C22H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.219829

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.2736  -19.4535    0.0000 C   0  0
   23.4918  -18.7541    0.0000 C   0  0
   22.2678  -20.8583    0.0000 C   0  0
   21.0671  -18.7483    0.0000 C   0  0
   23.4975  -17.3552    0.0000 O   0  0
   24.7041  -19.4652    0.0000 C   0  0
   23.4801  -21.5576    0.0000 C   0  0
   21.0671  -21.5518    0.0000 C   0  0
   19.8489  -19.4535    0.0000 C   0  0
   24.7157  -16.6616    0.0000 C   0  0
   24.6983  -20.8700    0.0000 C   0  0
   19.8489  -20.8583    0.0000 C   0  0
   25.9223  -17.3668    0.0000 C   0  0
   27.1288  -16.6733    0.0000 C   0  0
   25.9165  -18.7657    0.0000 O   0  0
   28.3412  -17.3728    0.0000 N   0  0
   29.5535  -16.6791    0.0000 C   0  0
   30.7658  -17.3785    0.0000 C   0  0
   29.5535  -15.2803    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  7 11  2  0
  9 12  1  0
M  END
> <Source_Id>
C07407
HMDB01849
DB00571
DB03322

> <Synonyms>
Propranolol
Propranolol
Propranolol
1-(Isopropylamino)-3-(1-Naphthyloxy)-2-Propanol

> <Source>
KEGG_Compound
HMDB
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Propranolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1cccc2ccccc12

> <MMDid>
4727

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   29.7500  -19.7400    0.0000 C   0  0
   28.9100  -18.6200    0.0000 C   0  0
   29.2600  -17.2900    0.0000 C   0  0
   30.5200  -16.7300    0.0000 C   0  0
   31.1500  -19.7400    0.0000 C   0  0
   31.7100  -17.2900    0.0000 C   0  0
   32.0600  -18.6900    0.0000 C   0  0
   28.2100  -16.3100    0.0000 C   0  0
   26.8800  -16.7300    0.0000 C   0  0
   26.5300  -18.0600    0.0000 C   0  0
   27.5800  -19.0400    0.0000 C   0  0
   33.3900  -19.1100    0.0000 C   0  0
   34.3700  -18.2000    0.0000 C   0  0
   34.0900  -16.8000    0.0000 C   0  0
   32.7600  -16.3800    0.0000 C   0  0
   30.5200  -15.3300    0.0000 C   0  0
   31.7100  -14.6300    0.0000 C   0  0
   32.9000  -15.3300    0.0000 C   0  0
   34.1600  -14.5600    0.0000 N   0  0
   35.3500  -15.3300    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C07408
DB00344

> <Synonyms>
Protriptyline
Protriptyline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Protriptyline

> <Canonical_Smiles>
CNCCCC1c2ccccc2C=Cc3ccccc13

> <MMDid>
4728

> <Molecular_Formula>
C19H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.167399

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   30.3800  -17.3600    0.0000 C   0  0
   31.6400  -16.6600    0.0000 C   0  0
   30.3800  -18.7600    0.0000 N   0  0
   29.1900  -16.6600    0.0000 N   0  0
   32.8300  -17.3600    0.0000 C   0  0
   29.1900  -19.4600    0.0000 C   0  0
   31.6400  -19.4600    0.0000 C   0  0
   28.0000  -17.3600    0.0000 C   0  0
   34.0200  -16.6600    0.0000 C   0  0
   28.0000  -18.7600    0.0000 C   0  0
   34.0200  -15.2600    0.0000 C   0  0
   35.3500  -17.0800    0.0000 S   0  0
   35.3500  -14.8400    0.0000 C   0  0
   36.1900  -15.9600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  8 10  1  0
 13 14  2  0
M  END
> <Source_Id>
C07409

> <Synonyms>
Pyrantel

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrantel

> <Canonical_Smiles>
CN1CCCN=C1\C=C\c2cccs2

> <MMDid>
4729

> <Molecular_Formula>
C11H14N2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.087769

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   23.5200  -20.9300    0.0000 C   0  0
   22.2600  -20.2300    0.0000 O   0  0
   23.5200  -22.3300    0.0000 C   0  0
   24.7100  -20.2300    0.0000 C   0  0
   21.0700  -20.9300    0.0000 C   0  0
   24.7100  -23.0300    0.0000 N   0  3
   25.9000  -20.9300    0.0000 C   0  0
   19.8800  -20.2300    0.0000 N   0  0
   21.0700  -22.3300    0.0000 O   0  0
   25.9000  -22.3300    0.0000 C   0  0
   24.7100  -24.4300    0.0000 C   0  0
   18.6200  -20.9300    0.0000 C   0  0
   19.8800  -18.8300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  7 10  2  0
M  CHG  1   6   1
M  END
> <Source_Id>
C07410
DB00545

> <Synonyms>
Pyridostigmine
Pyridostigmine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pyridostigmine

> <Canonical_Smiles>
CN(C)C(=O)Oc1ccc[n+](C)c1

> <MMDid>
4730

> <Molecular_Formula>
C9H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
181.098252

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   24.5242  -19.9618    0.0000 C   0  0
   25.6546  -19.1462    0.0000 C   0  0
   24.9611  -21.2844    0.0000 O   0  0
   23.3240  -20.6552    0.0000 C   0  0
   23.4640  -18.9012    0.0000 C   0  0
   26.7790  -19.9618    0.0000 N   0  0
   25.6546  -17.7595    0.0000 O   0  0
   26.3478  -21.2844    0.0000 C   0  0
   22.1296  -19.9501    0.0000 C   0  0
   28.1017  -19.5365    0.0000 C   0  0
   27.1636  -22.4031    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  2  0
  6  8  1  0
M  END
> <Source_Id>
C07411
D00495
DB00617

> <Synonyms>
Paramethadione
Paramethadione (INN)
 Paradione (TN)
Paramethadione

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Paramethadione

> <Canonical_Smiles>
CCC1(C)OC(=O)N(C)C1=O

> <MMDid>
4731

> <Molecular_Formula>
C7H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.073894

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   24.2984  -17.2868    0.0000 N   0  0
   25.6879  -17.3112    0.0000 C   0  0
   23.4627  -18.3952    0.0000 C   0  0
   23.5031  -16.1382    0.0000 C   0  0
   26.3629  -18.5324    0.0000 C   0  0
   26.4110  -16.1143    0.0000 C   0  0
   22.1375  -17.9454    0.0000 C   0  0
   23.8646  -19.7289    0.0000 C   0  0
   22.0996  -16.5477    0.0000 C   0  0
   23.9608  -14.8207    0.0000 C   0  0
   27.7606  -18.5649    0.0000 C   0  0
   27.8088  -16.0686    0.0000 C   0  0
   20.9323  -18.6363    0.0000 C   0  0
   28.4755  -17.3676    0.0000 C   0  0
   19.7275  -17.9454    0.0000 C   0  0
   18.5226  -18.6443    0.0000 C   0  0
   17.3097  -17.9535    0.0000 N   0  3
   18.5226  -20.0502    0.0000 C   0  0
   16.1045  -18.6524    0.0000 C   0  0
   17.2932  -16.5558    0.0000 C   0  0
   17.3097  -20.7491    0.0000 C   0  0
   16.1045  -20.0502    0.0000 C   0  0
   14.8915  -17.9535    0.0000 C   0  0
   14.8915  -20.7491    0.0000 C   0  0
   13.6866  -18.6524    0.0000 C   0  0
   13.6866  -20.0502    0.0000 C   0  0
   12.4737  -20.7409    0.0000 N   0  0
   12.4657  -22.1386    0.0000 C   0  0
   11.2605  -20.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
  7  9  1  0
 12 14  1  0
 21 22  1  0
 25 26  1  0
 27 29  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C07412

> <Synonyms>
Pyrvinium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrvinium

> <Canonical_Smiles>
CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1

> <MMDid>
4732

> <Molecular_Formula>
C26H28N3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
382.228871

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   44.1151  -18.7474    0.0000 C   0  0  1  0  0  0
   45.3555  -18.0749    0.0000 C   0  0  1  0  0  0
   42.9440  -18.0575    0.0000 C   0  0  1  0  0  0
   44.1151  -20.1039    0.0000 C   0  0
   45.3735  -16.7242    0.0000 C   0  0  1  0  0  0
   47.6280  -18.0343    0.0000 C   0  0
   41.7672  -18.7357    0.0000 C   0  0  2  0  0  0
   42.8856  -16.7068    0.0000 C   0  0  2  0  0  0
   42.9324  -20.7763    0.0000 C   0  0  1  0  0  0
   46.4803  -16.0633    0.0000 C   0  0  2  0  0  0
   44.1383  -16.0344    0.0000 C   0  0
   45.3961  -15.3735    0.0000 C   0  0
   47.5754  -16.7533    0.0000 C   0  0  2  0  0  0
   41.7615  -20.0923    0.0000 C   0  0
   40.5904  -18.0517    0.0000 C   0  0
   41.6920  -17.4314    0.0000 C   0  0
   41.7847  -16.0169    0.0000 O   0  0
   42.9267  -22.1444    0.0000 F   0  0
   46.4975  -14.2840    0.0000 C   0  0
   47.5991  -15.2345    0.0000 O   0  0
   49.1061  -16.4054    0.0000 C   0  0
   40.5904  -20.7704    0.0000 C   0  0
   39.4080  -18.7357    0.0000 C   0  0
   47.6859  -13.6231    0.0000 C   0  0
   45.3267  -13.5941    0.0000 O   0  0
   39.4080  -20.0923    0.0000 C   0  0
   48.8511  -14.3129    0.0000 O   0  0
   38.2369  -20.7704    0.0000 O   0  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  1
  9 18  1  6
 10 19  1  1
 10 20  1  6
 13 21  1  6
 14 22  2  0
 15 23  2  0
 19 24  1  0
 19 25  2  0
 22 26  1  0
 24 27  1  0
 26 28  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 23 26  1  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C07413
DB01384

> <Synonyms>
Paramethasone
Paramethasone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Paramethasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
4733

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   22.7582  -18.4868    0.0000 C   0  0
   23.9748  -17.7940    0.0000 C   0  0
   22.7582  -19.8955    0.0000 C   0  0
   21.5533  -17.7882    0.0000 C   0  0
   25.1798  -18.4868    0.0000 N   0  0
   21.5533  -20.5881    0.0000 C   0  0
   20.3367  -18.4868    0.0000 C   0  0
   26.3905  -17.7940    0.0000 C   0  0
   25.1798  -19.8955    0.0000 C   0  0
   20.3367  -19.8955    0.0000 C   0  0
   27.6071  -18.4925    0.0000 C   0  0
   28.8178  -19.1969    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
 11 12  3  0
  7 10  2  0
M  END
> <Source_Id>
C07414
DB01626

> <Synonyms>
Pargyline
Pargyline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pargyline

> <Canonical_Smiles>
CN(CC#C)Cc1ccccc1

> <MMDid>
4734

> <Molecular_Formula>
C11H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.104799

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   28.1070  -20.5833    0.0000 C   0  0  2  0  0  0
   26.8960  -21.2794    0.0000 C   0  0  2  0  0  0
   28.1128  -19.1792    0.0000 C   0  0
   29.3179  -21.2794    0.0000 C   0  0
   25.6850  -20.5833    0.0000 C   0  0
   26.8960  -22.6835    0.0000 C   0  0
   29.3238  -18.4830    0.0000 C   0  0
   26.9018  -18.4830    0.0000 C   0  0
   29.3179  -22.6835    0.0000 C   0  0
   24.4681  -21.2794    0.0000 O   0  0
   28.1070  -23.3796    0.0000 N   0  0
   29.3238  -17.0848    0.0000 C   0  0
   26.9018  -17.0790    0.0000 C   0  0
   23.2571  -20.5774    0.0000 C   0  0
   28.1128  -16.3828    0.0000 C   0  0
   23.2630  -19.1850    0.0000 C   0  0
   22.0520  -21.2853    0.0000 C   0  0
   28.1187  -14.9846    0.0000 F   0  0
   22.0578  -18.4830    0.0000 C   0  0
   20.8410  -20.5833    0.0000 C   0  0
   20.8410  -19.1850    0.0000 C   0  0
   21.7712  -17.1082    0.0000 O   0  0
   19.7996  -18.2432    0.0000 O   0  0
   20.3729  -16.9560    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
 12 15  2  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
  9 11  1  0
 13 15  1  0
 20 21  1  0
 23 24  1  0
M  END
> <Source_Id>
C07415
DB00715

> <Synonyms>
Paroxetine
Paroxetine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Paroxetine

> <Canonical_Smiles>
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3

> <MMDid>
4735

> <Molecular_Formula>
C19H20FNO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.1427222

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   29.0500  -16.6600    0.0000 C   0  0
   29.0500  -18.1300    0.0000 C   0  0
   30.3100  -15.9600    0.0000 C   0  0
   27.8600  -15.9600    0.0000 C   0  0
   30.3100  -18.8300    0.0000 O   0  0
   27.8600  -18.8300    0.0000 C   0  0
   31.6400  -16.4500    0.0000 C   0  0
   30.3100  -14.5600    0.0000 C   0  0
   26.6000  -16.6600    0.0000 C   0  0
   31.5000  -18.1300    0.0000 C   0  0
   26.6000  -18.1300    0.0000 C   0  0
   32.4800  -15.2600    0.0000 C   0  0
   31.6400  -14.1400    0.0000 C   0  0
   32.7600  -18.8300    0.0000 C   0  0  1  0  0  0
   33.9500  -18.1300    0.0000 C   0  0
   32.7600  -20.2300    0.0000 O   0  0
   35.2100  -18.8300    0.0000 N   0  0
   36.4000  -18.1300    0.0000 C   0  0
   37.5900  -17.5700    0.0000 C   0  0
   35.9100  -17.0800    0.0000 C   0  0
   37.0300  -19.3900    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  9 11  2  0
 12 13  1  0
M  END
> <Source_Id>
C07416

> <Synonyms>
Penbutolol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Penbutolol

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)COc1ccccc1C2CCCC2

> <MMDid>
4736

> <Molecular_Formula>
C18H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.219829

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.8019  -20.5562    0.0000 C   0  0
   22.8811  -19.6587    0.0000 C   0  0
   20.6203  -19.8125    0.0000 N   0  0
   22.0448  -21.9367    0.0000 N   0  0
   22.3565  -18.3605    0.0000 N   0  0
   24.1941  -20.1488    0.0000 C   0  0
   20.9607  -18.4567    0.0000 C   0  0
   19.4163  -20.5534    0.0000 C   0  0
   23.3542  -22.4223    0.0000 C   0  0
   24.4333  -21.5247    0.0000 N   0  0
   25.2726  -19.2594    0.0000 O   0  0
   18.2056  -19.8516    0.0000 C   0  0
   23.5933  -23.7983    0.0000 N   0  0
   16.9949  -20.5534    0.0000 C   0  0
   15.7844  -19.8516    0.0000 C   0  0
   16.9949  -21.9513    0.0000 C   0  0
   14.5737  -20.5534    0.0000 O   0  0
   15.7844  -22.6532    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  5  7  2  0
  9 10  2  0
M  END
> <Source_Id>
C07417
DB00299

> <Synonyms>
Penciclovir
Penciclovir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Penciclovir

> <Canonical_Smiles>
NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1

> <MMDid>
4737

> <Molecular_Formula>
C10H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.11749

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   24.5756  -19.5252    0.0000 C   0  0  2  0  0  0
   25.7677  -18.8414    0.0000 C   0  0
   23.3893  -18.8414    0.0000 C   0  0
   24.5756  -20.9101    0.0000 N   0  0
   27.0067  -18.0818    0.0000 C   0  0
   26.4455  -20.0160    0.0000 C   0  0
   25.0489  -17.5207    0.0000 S   0  0
   22.1913  -19.5252    0.0000 O   0  0
   23.3893  -17.4622    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
M  END
> <Source_Id>
C07418
DB00859

> <Synonyms>
Penicillamine
Penicillamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Penicillamine

> <Canonical_Smiles>
CC(C)(S)[C@@H](N)C(=O)O

> <MMDid>
4738

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   24.7800  -17.1500    0.0000 C   0  0
   24.7800  -18.5500    0.0000 C   0  0
   25.9700  -19.2500    0.0000 C   0  0
   27.2300  -18.5500    0.0000 C   0  0
   27.2300  -17.1500    0.0000 C   0  0
   25.9700  -16.4500    0.0000 C   0  0
   23.5900  -16.4500    0.0000 C   0  0
   22.4000  -17.1500    0.0000 N   0  0
   23.5900  -15.0500    0.0000 N   0  0
   28.4200  -19.2500    0.0000 O   0  0
   29.6800  -18.5500    0.0000 C   0  0
   30.8700  -19.2500    0.0000 C   0  0
   32.0600  -18.5500    0.0000 C   0  0
   33.2500  -19.2500    0.0000 C   0  0
   34.5100  -18.5500    0.0000 C   0  0
   35.7000  -19.2500    0.0000 O   0  0
   36.8900  -18.5500    0.0000 C   0  0
   38.1500  -19.2500    0.0000 C   0  0
   39.3400  -18.5500    0.0000 C   0  0
   39.3400  -17.1500    0.0000 C   0  0
   38.1500  -16.4500    0.0000 C   0  0
   36.8900  -17.1500    0.0000 C   0  0
   40.6000  -16.4500    0.0000 C   0  0
   41.7900  -17.1500    0.0000 N   0  0
   40.6000  -15.0500    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C07420
DB00738

> <Synonyms>
Pentamidine
Pentamidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pentamidine

> <Canonical_Smiles>
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1

> <MMDid>
4739

> <Molecular_Formula>
C19H24N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.189926

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   29.3300  -17.5700    0.0000 C   0  0  2  0  0  0
   29.3300  -16.2400    0.0000 C   0  0
   30.5900  -18.2700    0.0000 C   0  0  2  0  0  0
   28.2100  -18.2000    0.0000 C   0  0
   30.5900  -16.9400    0.0000 C   0  0
   28.2100  -15.6100    0.0000 C   0  0
   30.5900  -15.6100    0.0000 C   0  0
   31.7100  -17.5700    0.0000 C   0  0  1  0  0  0
   32.8300  -16.9400    0.0000 C   0  0
   28.2100  -14.2800    0.0000 C   0  0
   31.7100  -16.3100    0.0000 C   0  0
   30.5900  -14.2800    0.0000 C   0  0
   32.8300  -18.2700    0.0000 N   0  0
   29.4000  -13.5800    0.0000 C   0  0
   27.0900  -13.5800    0.0000 O   0  0
   34.2300  -18.2700    0.0000 C   0  0
   35.0000  -19.5300    0.0000 C   0  0
   30.5900  -19.7400    0.0000 C   0  0
   36.4000  -19.5300    0.0000 C   0  0
   37.1000  -20.7900    0.0000 C   0  0
   37.1000  -18.2700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  1
 10 14  2  0
 10 15  1  0
  8 11  1  0
  9 13  1  0
 12 14  1  0
 13 16  1  0
 16 17  1  0
  3 18  1  6
 17 19  2  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C07421
DB00652

> <Synonyms>
Pentazocine
Pentazocine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pentazocine

> <Canonical_Smiles>
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C

> <MMDid>
4740

> <Molecular_Formula>
C19H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.209264

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   24.3484  -19.3667    0.0000 C   0  0
   23.1527  -18.6842    0.0000 C   0  0
   24.3484  -20.7840    0.0000 C   0  0
   25.7366  -19.3608    0.0000 C   0  0
   24.3367  -17.9610    0.0000 C   0  0
   21.9277  -19.3667    0.0000 N   0  0
   23.1527  -17.2902    0.0000 O   0  0
   23.1527  -21.4840    0.0000 N   0  0
   25.5616  -21.4840    0.0000 O   0  0
   26.4307  -18.1476    0.0000 C   0  0
   26.4424  -20.5741    0.0000 C   0  0
   25.5442  -17.2435    0.0000 C   0  0
   21.9277  -20.7840    0.0000 C   0  0
   27.8247  -18.1476    0.0000 C   0  0
   20.7086  -21.4840    0.0000 O   0  0
   28.5246  -16.9402    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  2  0
 14 16  1  0
  8 13  1  0
M  END
> <Source_Id>
C07422
DB00312

> <Synonyms>
Pentobarbital
 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Pentobarbital

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pentobarbital

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O

> <MMDid>
4741

> <Molecular_Formula>
C11H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.131743

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   25.3223  -19.3084    0.0000 C   0  0
   25.3223  -20.7244    0.0000 C   0  0
   24.1279  -18.6267    0.0000 C   0  0
   26.7150  -19.3026    0.0000 C   0  0
   25.3107  -17.8983    0.0000 C   0  0
   24.1279  -21.4234    0.0000 N   0  0
   26.5401  -21.4234    0.0000 O   0  0
   22.9043  -19.3084    0.0000 N   0  0
   24.1279  -17.2283    0.0000 O   0  0
   27.4026  -18.0906    0.0000 C   0  0
   27.4141  -20.5145    0.0000 C   0  0
   26.5227  -17.1874    0.0000 C   0  0
   22.9043  -20.7244    0.0000 C   0  0
   28.7951  -18.0906    0.0000 C   0  0
   21.6865  -21.4234    0.0000 O   0  5
   29.4943  -16.8787    0.0000 C   0  0
   19.6762  -21.4876    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
  8 13  2  0
M  CHG  2  15  -1  17   1
M  END
> <Source_Id>
C07423

> <Synonyms>
Pentobarbital sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pentobarbital sodium

> <Canonical_Smiles>
[Na+].CCCC(C)C1(CC)C(=O)NC(=NC1=O)[O-]

> <MMDid>
4742

> <Molecular_Formula>
C11H17N2NaO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.113688

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   20.8239  -18.4795    0.0000 C   0  0
   20.8239  -19.9063    0.0000 C   0  0
   22.0285  -17.7718    0.0000 C   0  0
   19.5197  -18.0467    0.0000 N   0  0
   22.0285  -20.5907    0.0000 N   0  0
   19.5197  -20.3391    0.0000 N   0  0
   23.2508  -18.5087    0.0000 N   0  0
   22.0285  -16.3916    0.0000 O   0  0
   18.7009  -19.2046    0.0000 C   0  0
   19.0811  -16.7191    0.0000 C   0  0
   23.2508  -19.8538    0.0000 C   0  0
   22.0285  -22.0234    0.0000 C   0  0
   24.4671  -17.8186    0.0000 C   0  0
   24.5023  -20.5556    0.0000 O   0  0
   25.6720  -18.5146    0.0000 C   0  0
   26.8825  -17.8129    0.0000 C   0  0
   28.0872  -18.5146    0.0000 C   0  0
   29.2977  -17.8129    0.0000 C   0  0
   30.5083  -18.5146    0.0000 C   0  0
   29.2977  -16.4150    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  6  9  2  0
  7 11  1  0
M  END
> <Source_Id>
C07424
D00501
DB00806

> <Synonyms>
Pentoxifylline
Pentoxifylline (JAN/USP/INN)
 Pentoxil (TN)
 Trental (TN)
Pentoxifylline

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Pentoxifylline

> <Canonical_Smiles>
CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C

> <MMDid>
4743

> <Molecular_Formula>
C13H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.137891

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   18.8582  -21.8811    0.0000 C   0  0
   18.8640  -20.5217    0.0000 C   0  0
   20.0310  -22.5639    0.0000 C   0  0
   17.6679  -22.5579    0.0000 C   0  0
   20.0368  -19.8390    0.0000 C   0  0  2  0  0  0
   17.6855  -19.8156    0.0000 C   0  0
   21.2097  -21.8870    0.0000 C   0  0
   20.0310  -23.9233    0.0000 C   0  0
   17.6679  -23.9233    0.0000 N   0  0
   16.4893  -21.8637    0.0000 C   0  0
   21.2097  -20.5217    0.0000 C   0  0  1  0  0  0
   20.0484  -18.4796    0.0000 C   0  0
   16.4951  -20.4924    0.0000 C   0  0
   22.3941  -19.8566    0.0000 N   0  0
   21.2329  -17.8144    0.0000 C   0  0  2  0  0  0
   22.4057  -18.4970    0.0000 C   0  0
   23.5610  -20.5391    0.0000 C   0  0
   21.2388  -16.4432    0.0000 C   0  0
   24.7513  -19.8682    0.0000 C   0  0
   22.4233  -15.7663    0.0000 S   0  0
   25.9241  -20.5625    0.0000 C   0  0
   22.4349  -14.4011    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 15 16  1  0
M  END
> <Source_Id>
C07425
DB01186

> <Synonyms>
Pergolide
Pergolide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pergolide

> <Canonical_Smiles>
CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34

> <MMDid>
4744

> <Molecular_Formula>
C19H26N2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.181669

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   25.4800  -18.5500    0.0000 C   0  0
   25.4800  -19.9500    0.0000 C   0  0
   26.6700  -20.6500    0.0000 C   0  0
   27.9300  -19.9500    0.0000 C   0  0
   27.9300  -18.5500    0.0000 C   0  0
   26.6700  -17.8500    0.0000 C   0  0
   29.1200  -20.6500    0.0000 S   0  0
   30.3100  -19.9500    0.0000 C   0  0
   30.3100  -18.5500    0.0000 C   0  0
   29.1200  -17.8500    0.0000 N   0  0
   31.5700  -20.6500    0.0000 C   0  0
   32.7600  -19.9500    0.0000 C   0  0
   32.7600  -18.5500    0.0000 C   0  0
   31.5700  -17.8500    0.0000 C   0  0
   29.1200  -16.4500    0.0000 C   0  0
   30.3100  -15.7500    0.0000 C   0  0
   31.5000  -16.4500    0.0000 C   0  0
   32.6900  -15.7500    0.0000 N   0  0
   33.8800  -16.4500    0.0000 C   0  0
   35.1400  -15.7500    0.0000 C   0  0
   35.1400  -14.3500    0.0000 N   0  0
   33.9500  -13.6500    0.0000 C   0  0
   32.6900  -14.3500    0.0000 C   0  0
   36.3300  -13.6500    0.0000 C   0  0
   37.5200  -14.3500    0.0000 C   0  0
   38.7100  -13.6500    0.0000 O   0  0
   33.9500  -17.8500    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 13 27  1  0
M  END
> <Source_Id>
C07427
D00503
DB00850

> <Synonyms>
Perphenazine
 4-(3-(2-Chlorophenothiazin-10-YL)propyl)-1-piperazineethanol
Perphenazine (JP15/USP/INN)
 Trilafon (TN)
Perphenazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Perphenazine

> <Canonical_Smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <MMDid>
4745

> <Molecular_Formula>
C21H26ClN3OS

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.14851071

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   22.8273  -18.5270    0.0000 C   0  0
   24.0336  -17.8220    0.0000 C   0  0
   22.8273  -19.9314    0.0000 C   0  0
   21.6210  -17.8220    0.0000 C   0  0
   25.2397  -18.5213    0.0000 C   0  0
   21.6210  -20.6250    0.0000 C   0  0
   20.4030  -18.5270    0.0000 C   0  0
   26.4520  -17.8160    0.0000 N   0  0
   25.2397  -19.9257    0.0000 O   0  0
   20.4030  -19.9314    0.0000 C   0  0
   27.6583  -18.5154    0.0000 C   0  0
   28.8704  -17.8103    0.0000 N   0  0
   27.6640  -19.9140    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  7 10  2  0
M  END
> <Source_Id>
C07428
DB01121

> <Synonyms>
Phenacemide
Phenacemide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenacemide

> <Canonical_Smiles>
NC(=O)NC(=O)Cc1ccccc1

> <MMDid>
4746

> <Molecular_Formula>
C9H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.074228

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   33.2755  -17.5238    0.0000 C   0  0
   34.4910  -16.8286    0.0000 C   0  0
   32.0602  -16.8286    0.0000 N   0  0
   33.2755  -18.9205    0.0000 C   0  0
   35.7064  -17.5238    0.0000 N   0  0
   34.4910  -15.4319    0.0000 N   0  0
   30.8563  -17.5238    0.0000 N   0  0
   34.4910  -19.6275    0.0000 C   0  0
   35.7064  -18.9205    0.0000 C   0  0
   29.6467  -16.8286    0.0000 C   0  0
   36.9217  -19.6275    0.0000 N   0  0
   28.4256  -17.5238    0.0000 C   0  0
   29.6467  -15.4319    0.0000 C   0  0
   27.2160  -16.8286    0.0000 C   0  0
   28.4256  -14.7249    0.0000 C   0  0
   27.2160  -15.4319    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
  8  9  2  0
 15 16  2  0
M  END
> <Source_Id>
C07429
DB01438

> <Synonyms>
Phenazopyridine
 3-(Phenylazo)-2,6-pyridinediamine
Phenazopyridine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenazopyridine

> <Canonical_Smiles>
Nc1ccc(N=Nc2ccccc2)c(N)n1

> <MMDid>
4747

> <Molecular_Formula>
C11H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.101445

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   25.7530  -19.8793    0.0000 C   0  0
   25.7530  -18.4707    0.0000 C   0  0
   26.9696  -20.5778    0.0000 C   0  0
   24.5423  -20.5837    0.0000 C   0  0
   26.9639  -17.7721    0.0000 C   0  0
   28.2446  -19.8735    0.0000 C   0  0
   23.3315  -19.8852    0.0000 C   0  0
   28.1803  -18.4707    0.0000 C   0  0
   22.1265  -20.5895    0.0000 N   0  0
   20.9158  -19.8968    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  1  0
  6  8  2  0
M  END
> <Source_Id>
C07430
DB00780

> <Synonyms>
Phenelzine
Phenelzine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenelzine

> <Canonical_Smiles>
NNCCc1ccccc1

> <MMDid>
4748

> <Molecular_Formula>
C8H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.100048

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   24.0105  -18.8539    0.0000 C   0  0
   25.2170  -19.5474    0.0000 C   0  0
   24.0105  -17.4550    0.0000 C   0  0
   22.8040  -19.5533    0.0000 C   0  0
   25.2170  -20.9519    0.0000 C   0  0
   26.4352  -18.8539    0.0000 O   0  0
   22.8040  -16.7497    0.0000 C   0  0
   21.5859  -18.8539    0.0000 C   0  0
   26.4352  -21.6514    0.0000 N   0  0
   24.0105  -21.6573    0.0000 C   0  0
   27.6474  -19.5474    0.0000 C   0  0
   21.5859  -17.4550    0.0000 C   0  0
   27.6474  -20.9462    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
  8 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C07432
DB00830

> <Synonyms>
Phenmetrazine
Phenmetrazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenmetrazine

> <Canonical_Smiles>
CC1NCCOC1c2ccccc2

> <MMDid>
4749

> <Molecular_Formula>
C11H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.115364

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   22.6119  -18.8311    0.0000 C   0  0
   23.8171  -19.5239    0.0000 C   0  0
   22.6119  -17.4279    0.0000 C   0  0
   21.4008  -19.5239    0.0000 C   0  0
   23.8171  -20.9212    0.0000 C   0  0
   25.0280  -18.8252    0.0000 O   0  0
   21.4008  -16.7235    0.0000 C   0  0
   20.1842  -18.8311    0.0000 C   0  0
   25.0339  -21.6256    0.0000 N   0  0
   22.6119  -21.6256    0.0000 C   0  0
   26.2448  -19.5181    0.0000 C   0  0
   20.1842  -17.4279    0.0000 C   0  0
   26.2448  -20.9212    0.0000 C   0  0
   29.0684  -19.7334    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
  8 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C07433
D05454

> <Synonyms>
Phenmetrazine hydrochloride
 Preludin
Phenmetrazine hydrochloride (USP)
 Preludin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenmetrazine hydrochloride

> <Canonical_Smiles>
Cl.CC1NCCOC1c2ccccc2

> <MMDid>
4750

> <Molecular_Formula>
C11H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.09204171

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   24.5688  -19.5768    0.0000 C   0  0
   25.7739  -18.8690    0.0000 C   0  0
   23.3288  -18.8924    0.0000 C   0  0
   24.5688  -20.9807    0.0000 C   0  0
   25.7679  -20.2728    0.0000 C   0  0
   26.9847  -19.5534    0.0000 C   0  0
   25.7562  -17.4653    0.0000 C   0  0
   22.1238  -19.5768    0.0000 N   0  0
   23.3288  -17.4770    0.0000 O   0  0
   23.3288  -21.6826    0.0000 N   0  0
   25.7621  -21.6826    0.0000 O   0  0
   27.1718  -20.2728    0.0000 C   0  0
   28.1895  -18.8457    0.0000 C   0  0
   26.9612  -16.7574    0.0000 C   0  0
   22.1238  -20.9807    0.0000 C   0  0
   28.1778  -17.4476    0.0000 C   0  0
   20.9130  -21.6766    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 13 16  2  0
 15 17  2  0
 10 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C07434
DB01174

> <Synonyms>
Phenobarbital
Phenobarbital

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenobarbital

> <Canonical_Smiles>
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2

> <MMDid>
4751

> <Molecular_Formula>
C12H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.084793

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   20.8637  -19.7686    0.0000 C   0  0
   22.0758  -20.4679    0.0000 C   0  0
   19.6632  -20.4679    0.0000 C   0  0
   20.8637  -18.3876    0.0000 C   0  0
   23.2821  -19.7686    0.0000 N   0  0
   18.4628  -19.7686    0.0000 C   0  0
   19.6632  -17.6824    0.0000 C   0  0
   24.4767  -20.4679    0.0000 C   0  0
   23.2821  -18.3876    0.0000 C   0  0
   18.4628  -18.3876    0.0000 C   0  0
   25.6830  -19.7686    0.0000 C   0  0
   24.4767  -21.8549    0.0000 C   0  0
   24.5757  -17.9154    0.0000 C   0  0
   26.8892  -20.4679    0.0000 O   0  0
   24.5757  -16.5228    0.0000 Cl  0  0
   28.3053  -19.6929    0.0000 C   0  0
   28.2702  -18.3060    0.0000 C   0  0
   29.4999  -20.4156    0.0000 C   0  0
   29.5698  -17.6417    0.0000 C   0  0
   30.7354  -19.7453    0.0000 C   0  0
   30.7585  -18.3700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
  7 10  2  0
 20 21  2  0
M  END
> <Source_Id>
C07435
DB00925

> <Synonyms>
Phenoxybenzamine
Phenoxybenzamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenoxybenzamine

> <Canonical_Smiles>
CC(COc1ccccc1)N(CCCl)Cc2ccccc2

> <MMDid>
4752

> <Molecular_Formula>
C18H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.13899171

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   32.1300  -17.0100    0.0000 C   0  0
   30.8700  -17.7100    0.0000 C   0  0
   32.5500  -15.6800    0.0000 C   0  0
   33.2500  -17.8500    0.0000 C   0  0
   30.8700  -19.1100    0.0000 C   0  0
   29.6800  -17.0100    0.0000 C   0  0
   33.9500  -15.6800    0.0000 N   0  0
   34.3700  -17.0100    0.0000 C   0  0
   29.6800  -19.8100    0.0000 C   0  0
   28.4900  -17.7100    0.0000 C   0  0
   35.7000  -17.5000    0.0000 O   0  0
   28.4900  -19.1100    0.0000 C   0  0
   34.6500  -14.4900    0.0000 C   0  0
   31.8500  -14.4900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  2  0
  9 12  1  0
  7  8  1  0
 10 12  2  0
  7 13  1  0
  3 14  2  0
M  END
> <Source_Id>
C07437
D00508
DB00832

> <Synonyms>
Phensuximide
Phensuximide (USP/INN)
 Milontin (TN)
Phensuximide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Phensuximide

> <Canonical_Smiles>
CN1C(=O)CC(C1=O)c2ccccc2

> <MMDid>
4753

> <Molecular_Formula>
C11H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.078979

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   25.2171  -18.8593    0.0000 C   0  0
   24.0106  -18.1542    0.0000 C   0  0
   25.2171  -20.2582    0.0000 C   0  0
   26.4352  -18.1542    0.0000 C   0  0
   22.7984  -18.8536    0.0000 C   0  0
   26.4352  -20.9576    0.0000 C   0  0
   27.6417  -18.8593    0.0000 C   0  0
   22.7925  -17.4488    0.0000 C   0  0
   22.7925  -20.2524    0.0000 C   0  0
   21.5919  -18.1483    0.0000 N   0  0
   27.6417  -20.2582    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
M  END
> <Source_Id>
C07438
CPD-7657
D05458
DB00191

> <Synonyms>
Phentermine
 alpha,alpha-Dimethylphenethylamine
phentermine
Phentermine (USAN/INN)
Phentermine

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Phentermine

> <Canonical_Smiles>
CC(C)(N)Cc1ccccc1

> <MMDid>
4754

> <Molecular_Formula>
C10H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.120449

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   18.0575  -13.2587    0.0000 C   0  0
   19.4603  -13.2587    0.0000 C   0  0
   17.2158  -12.1364    0.0000 C   0  0
   15.9065  -12.5572    0.0000 N   0  0
   15.9065  -13.9601    0.0000 N   0  0
   17.2158  -14.3809    0.0000 C   0  0
   17.6834  -15.6903    0.0000 O   0  0
   17.6834  -10.8270    0.0000 O   0  0
   12.2591  -10.4530    0.0000 C   0  0
   12.2591  -11.8558    0.0000 C   0  0
   13.4749  -12.5572    0.0000 C   0  0
   14.6907  -11.8558    0.0000 C   0  0
   14.6907  -10.4530    0.0000 C   0  0
   13.4749   -9.7516    0.0000 C   0  0
   12.2591  -14.6615    0.0000 C   0  0
   12.2591  -16.0643    0.0000 C   0  0
   13.4749  -16.7657    0.0000 C   0  0
   14.6907  -16.0643    0.0000 C   0  0
   14.6907  -14.6615    0.0000 C   0  0
   13.4749  -13.9601    0.0000 C   0  0
   20.1617  -12.0429    0.0000 C   0  0
   21.5646  -12.0429    0.0000 C   0  0
   22.2660  -10.8270    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  2  0
  3  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  4  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 19  5  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C07440
D00510
DB00812

> <Synonyms>
Phenylbutazone
 Phenbutazone
Phenylbutazone (JP15/USP/INN)
 Azolid (TN)
Phenylbutazone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Phenylbutazone

> <Canonical_Smiles>
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

> <MMDid>
4755

> <Molecular_Formula>
C19H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.152478

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   25.8175  -19.8793    0.0000 C   0  0
   24.6008  -20.5836    0.0000 C   0  0  2  0  0  0
   25.8175  -18.4821    0.0000 C   0  0
   27.0284  -20.5779    0.0000 C   0  0
   23.3841  -19.8793    0.0000 C   0  0
   24.6008  -21.9809    0.0000 O   0  0
   27.0284  -17.7835    0.0000 C   0  0
   28.2394  -19.8793    0.0000 C   0  0
   22.1733  -20.5836    0.0000 N   0  0
   28.2394  -18.4821    0.0000 C   0  0
   27.0284  -16.3805    0.0000 O   0  0
   20.9623  -19.8793    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
  8 10  1  0
M  END
> <Source_Id>
C07441
HMDB02182
DB00388

> <Synonyms>
Phenylephrine
Phenylephrine
Phenylephrine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Phenylephrine

> <Canonical_Smiles>
CNC[C@H](O)c1cccc(O)c1

> <MMDid>
4756

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   28.4200  -18.1300    0.0000 C   0  0
   28.4200  -19.5300    0.0000 C   0  0
   29.6100  -20.2300    0.0000 C   0  0
   30.8700  -19.5300    0.0000 C   0  0
   30.8700  -18.1300    0.0000 C   0  0
   29.6100  -17.4300    0.0000 C   0  0
   33.2500  -19.5300    0.0000 C   0  0
   33.2500  -18.1300    0.0000 C   0  0
   32.0600  -17.4300    0.0000 C   0  0
   34.5100  -20.2300    0.0000 C   0  0
   35.7000  -19.5300    0.0000 C   0  0
   35.7000  -18.1300    0.0000 C   0  0
   34.5100  -17.4300    0.0000 C   0  0
   33.1800  -16.5900    0.0000 N   0  0
   32.6900  -15.2600    0.0000 C   0  0
   31.2900  -15.2600    0.0000 N   0  0
   30.9400  -16.5900    0.0000 C   0  0
   33.4600  -14.0700    0.0000 O   0  0
   29.5400  -16.5900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 17  1  0
 15 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C07443

> <Synonyms>
Phenytoin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenytoin

> <Canonical_Smiles>
OC1=NC(=O)C(N1)(c2ccccc2)c3ccccc3

> <MMDid>
4757

> <Molecular_Formula>
C15H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.089878

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.9000  -17.2200    0.0000 C   0  0
   18.9000  -18.6200    0.0000 C   0  0
   20.1600  -16.5200    0.0000 C   0  0
   17.5700  -16.8000    0.0000 C   0  0
   17.5700  -19.1100    0.0000 N   0  0
   20.1600  -19.3200    0.0000 C   0  0
   21.3500  -17.2200    0.0000 C   0  0
   20.1600  -15.1200    0.0000 O   0  0
   16.8000  -17.9200    0.0000 C   0  0
   21.3500  -18.6200    0.0000 C   0  0
   21.3500  -14.4200    0.0000 C   0  0
   22.5400  -15.1200    0.0000 C   0  0
   23.8000  -14.4200    0.0000 C   0  0
   22.5400  -16.5200    0.0000 O   0  0
   24.9900  -15.1200    0.0000 N   0  0
   26.1800  -14.4200    0.0000 C   0  0
   27.4400  -15.1200    0.0000 C   0  0
   26.1800  -13.0200    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C07445
D00513
DB00960

> <Synonyms>
Pindolol
Pindolol (JP15/USP/INN)
 Blocklin-L (TN)
 Carvisken (TN)
 Visken (TN)
Pindolol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Pindolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1cccc2[nH]ccc12

> <MMDid>
4758

> <Molecular_Formula>
C14H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.152478

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0
   -0.7207   -0.2310    0.0000 C   0  0
    0.7172   -0.2310    0.0000 C   0  0
    0.0000    1.0138    0.0000 C   0  0
   -0.7207   -1.0586    0.0000 C   0  0
    0.7172   -1.0586    0.0000 C   0  0
    0.7207    1.4276    0.0000 O   0  0
   -0.7172    1.4310    0.0000 O   0  0
    0.0000   -1.4759    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C07446

> <Synonyms>
Isonicotinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isonicotinic acid

> <Canonical_Smiles>
OC(=O)c1ccncc1

> <MMDid>
4759

> <Molecular_Formula>
C6H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.032029

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -1.9276   -0.0690    0.0000 C   0  0
   -2.6793   -0.4000    0.0000 C   0  0
   -2.0138    0.7586    0.0000 N   0  0
   -1.2103   -0.4793    0.0000 C   0  0
   -3.2310    0.2138    0.0000 N   0  0
   -2.8207    0.9276    0.0000 C   0  0
   -0.4966   -0.0690    0.0000 C   0  0
    0.2172   -0.4793    0.0000 C   0  0
    0.9310   -0.0690    0.0000 C   0  0
    1.6448   -0.4793    0.0000 N   0  0
    2.3621   -0.0690    0.0000 C   0  0
    3.0759   -0.4793    0.0000 N   0  0
    2.3621    0.7586    0.0000 S   0  0
    3.7897   -0.0690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  5  6  1  0
M  END
> <Source_Id>
C07448

> <Synonyms>
Burimamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Burimamide

> <Canonical_Smiles>
CNC(=S)NCCCCc1c[nH]cn1

> <MMDid>
4760

> <Molecular_Formula>
C9H16N4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.109567

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   28.2800  -17.2200    0.0000 C   0  0
   27.0200  -17.6400    0.0000 C   0  0
   28.2800  -15.8200    0.0000 N   0  0
   29.5400  -17.9200    0.0000 C   0  0
   26.1100  -16.5900    0.0000 N   0  0
   26.9500  -15.4000    0.0000 C   0  0
   30.7300  -17.2200    0.0000 S   0  0
   31.9900  -17.9200    0.0000 C   0  0
   33.1800  -17.2200    0.0000 C   0  0
   34.3700  -17.9200    0.0000 N   0  0
   35.6300  -17.2200    0.0000 C   0  0
   36.8200  -17.9200    0.0000 N   0  0
   35.6300  -15.8200    0.0000 S   0  0
   38.0100  -17.2200    0.0000 C   0  0
   26.6000  -18.9700    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  5  6  1  0
  2 15  1  0
M  END
> <Source_Id>
C07449

> <Synonyms>
Metiamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metiamide

> <Canonical_Smiles>
CNC(=S)NCCSCc1nc[nH]c1C

> <MMDid>
4761

> <Molecular_Formula>
C9H16N4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.081638

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   21.8272  -21.6681    0.0000 C   0  0
   23.0385  -20.9602    0.0000 C   0  0  1  0  0  0
   20.6160  -20.9602    0.0000 C   0  0
   21.8272  -23.0606    0.0000 C   0  0
   24.2672  -21.6681    0.0000 C   0  0
   23.0385  -19.5617    0.0000 C   0  0
   19.3990  -21.6681    0.0000 C   0  0
   20.6103  -19.5617    0.0000 C   0  0
   20.6160  -23.7628    0.0000 C   0  0
   24.2846  -23.0713    0.0000 C   0  0
   25.5855  -21.2142    0.0000 N   0  0
   19.4048  -23.0723    0.0000 C   0  0
   18.1879  -20.9660    0.0000 C   0  0
   25.6226  -23.4793    0.0000 N   0  0
   26.4129  -22.3344    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 11 15  2  0
  9 12  1  0
 14 15  1  0
M  END
> <Source_Id>
C07450

> <Synonyms>
Dexmedetomidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dexmedetomidine

> <Canonical_Smiles>
C[C@H](c1c[nH]cn1)c2cccc(C)c2C

> <MMDid>
4762

> <Molecular_Formula>
C13H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.131348

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   31.5856  -16.4700    0.0000 C   0  0
   31.5856  -17.8631    0.0000 C   0  0
   30.3672  -15.7645    0.0000 C   0  0
   32.7980  -15.7645    0.0000 N   0  0
   30.3672  -18.5626    0.0000 N   0  0
   32.7922  -18.5626    0.0000 O   0  0
   29.1489  -16.4700    0.0000 N   0  0
   30.3613  -14.3597    0.0000 Cl  0  0
   34.0163  -16.4700    0.0000 C   0  0
   29.1546  -17.8748    0.0000 C   0  0
   32.7922  -19.9558    0.0000 C   0  0
   35.3427  -16.0385    0.0000 N   0  0
   34.0149  -17.8757    0.0000 N   0  0
   27.9539  -18.5800    0.0000 C   0  0
   36.1631  -17.1670    0.0000 C   0  0
   35.3479  -18.3011    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
  7 10  2  0
 15 16  1  0
M  END
> <Source_Id>
C07451
D05087

> <Synonyms>
Moxonidine
Moxonidine (USAN/INN)
 Cynt (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Moxonidine

> <Canonical_Smiles>
COc1nc(C)nc(Cl)c1NC2=NCCN2

> <MMDid>
4763

> <Molecular_Formula>
C9H12ClN5O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.07303771

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   29.0500  -18.0600    0.0000 C   0  0
   29.0500  -16.6600    0.0000 C   0  0
   27.7900  -18.8300    0.0000 C   0  0
   30.1000  -19.0400    0.0000 N   0  0
   30.2400  -15.9600    0.0000 N   0  0
   27.7900  -15.9600    0.0000 C   0  0
   26.6000  -18.0600    0.0000 C   0  0
   28.1400  -20.1600    0.0000 N   0  0
   29.5400  -20.3000    0.0000 S   0  0
   31.4300  -16.7300    0.0000 C   0  0
   26.6000  -16.6600    0.0000 C   0  0
   27.7900  -14.5600    0.0000 Cl  0  0
   32.7600  -16.2400    0.0000 N   0  0
   31.4300  -18.1300    0.0000 N   0  0
   33.6000  -17.3600    0.0000 C   0  0
   32.8300  -18.4800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 14 16  1  0
  7 11  2  0
  8  9  1  0
 15 16  1  0
M  END
> <Source_Id>
C07452
DB00697

> <Synonyms>
Tizanidine
Tizanidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tizanidine

> <Canonical_Smiles>
Clc1ccc2nsnc2c1NC3=NCCN3

> <MMDid>
4764

> <Molecular_Formula>
C9H8ClN5S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.01889371

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.1207    0.2034    0.0000 C   0  0
    0.5966    0.6207    0.0000 C   0  0
   -0.1207   -0.6207    0.0000 C   0  0
   -0.8345    0.6207    0.0000 C   0  0
    1.3103    0.2034    0.0000 C   0  0
    0.5966   -1.0276    0.0000 C   0  0
   -1.5483    0.2034    0.0000 C   0  0
    1.3103   -0.6207    0.0000 C   0  0
    2.0207    0.6172    0.0000 O   0  0
   -2.2586    0.6207    0.0000 N   0  0
    2.0276   -1.0276    0.0000 O   0  0
   -2.9759    0.2034    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
  6  8  2  0
M  END
> <Source_Id>
C07453
C07453

> <Synonyms>
Epinine
 Deoxyepinephrine
Epinine

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epinine

> <Canonical_Smiles>
CNCCc1ccc(O)c(O)c1

> <MMDid>
4765

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.9586   -0.1241    0.0000 C   0  0
   -0.2448   -0.5379    0.0000 C   0  0
   -1.7103   -0.4552    0.0000 C   0  0
   -1.0448    0.7000    0.0000 N   0  0
    0.4724   -0.1241    0.0000 C   0  0
   -2.2621    0.1586    0.0000 N   0  0
   -1.8517    0.8724    0.0000 C   0  0
    1.1862   -0.5379    0.0000 N   0  0
    1.9000   -0.1241    0.0000 C   0  0
    2.6138   -0.5379    0.0000 N   0  0
    1.9000    0.7000    0.0000 N   0  3
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6  7  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C07454

> <Synonyms>
N-Guanylhistamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Guanylhistamine

> <Canonical_Smiles>
NC(=[NH2+])NCCc1c[nH]cn1

> <MMDid>
4766

> <Molecular_Formula>
C6H12N5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
154.109819

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   25.0868  -17.7109    0.0000 C   0  0
   25.0926  -16.3122    0.0000 C   0  0
   25.0751  -19.1097    0.0000 C   0  0
   23.6822  -17.7109    0.0000 O   0  0
   26.4914  -16.3122    0.0000 O   0  0
   26.4797  -19.1097    0.0000 O   0  0
   22.2834  -17.7051    0.0000 N   0  3
   27.8900  -16.3122    0.0000 N   0  3
   27.8783  -19.1097    0.0000 N   0  3
   22.2776  -16.3063    0.0000 O   0  0
   20.8848  -17.6992    0.0000 O   0  5
   27.8841  -14.9134    0.0000 O   0  0
   29.2946  -16.3122    0.0000 O   0  5
   27.8724  -17.7109    0.0000 O   0  0
   29.2770  -19.1097    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
M  CHG  6   7   1   8   1   9   1  11  -1  13  -1  15  -1
M  END
> <Source_Id>
C07455
DB00727

> <Synonyms>
Nitroglycerin
 Glyceryl trinitrate
Nitroglycerin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitroglycerin

> <Canonical_Smiles>
[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]

> <MMDid>
4767

> <Molecular_Formula>
C3H5N3O9

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.002582

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   32.1300  -17.9200    0.0000 C   0  0  2  0  0  0
   32.1300  -16.5200    0.0000 C   0  0  1  0  0  0
   30.8000  -16.1000    0.0000 C   0  0  2  0  0  0
   30.0300  -17.2200    0.0000 C   0  0
   30.8000  -18.3400    0.0000 O   0  0
   33.4600  -18.3400    0.0000 C   0  0  1  0  0  0
   34.3000  -17.2200    0.0000 C   0  0
   33.4600  -16.1000    0.0000 O   0  0
   33.8800  -19.6700    0.0000 O   0  0
   30.3800  -14.7700    0.0000 O   0  0
   28.9800  -14.7700    0.0000 N   0  3
   28.2100  -13.5100    0.0000 O   0  5
   28.2800  -15.9600    0.0000 O   0  0
   35.2800  -19.6700    0.0000 N   0  3
   35.9800  -20.8600    0.0000 O   0  5
   35.9800  -18.3400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  1
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  1
  6  9  1  1
  3 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  4  11   1  12  -1  14   1  15  -1
M  END
> <Source_Id>
C07456
DB00883

> <Synonyms>
Isosorbide dinitrate
Isosorbide Dinitrate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Isosorbide dinitrate

> <Canonical_Smiles>
[O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-]

> <MMDid>
4768

> <Molecular_Formula>
C6H8N2O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.028068

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   20.0224  -18.4495    0.0000 C   0  0
   21.2325  -17.7455    0.0000 C   0  0
   18.8120  -17.7455    0.0000 C   0  0
   22.4429  -18.4495    0.0000 O   0  0
   17.6018  -18.4495    0.0000 C   0  0
   18.8120  -16.3431    0.0000 C   0  0
   23.6531  -17.7455    0.0000 N   0  0
   24.8633  -18.4436    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  2  0
M  END
> <Source_Id>
C07457
HMDB01382
D00517
DB01612

> <Synonyms>
Amyl nitrite
 Isoamyl nitrite
Vaporole
Amyl nitrite (JP15/USP)
 Aspiral (TN)
 Vaporole (TN)
Amyl Nitrite

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Amyl nitrite

> <Canonical_Smiles>
CC(C)CCON=O

> <MMDid>
4769

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   27.9814  -15.8790    0.0000 S   0  0
   26.8038  -16.5669    0.0000 C   0  0
   29.2230  -15.0338    0.0000 N   0  0
   29.1181  -16.8874    0.0000 O   0  0
   26.8914  -14.8472    0.0000 O   0  0
   25.6264  -15.8907    0.0000 C   0  0
   26.8097  -17.9309    0.0000 C   0  0
   24.4488  -16.5785    0.0000 C   0  0
   25.6381  -18.6128    0.0000 C   0  0
   24.4605  -17.9426    0.0000 C   0  0
   23.2948  -18.6304    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  2  0
  2  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C07458
DB00259

> <Synonyms>
Sulfanilamide
 Sulfamine
Sulfanilamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfanilamide

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)N

> <MMDid>
4770

> <Molecular_Formula>
C6H8N2O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.030649

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   27.0029  -14.2500    0.0000 C   0  0
   27.0029  -15.6474    0.0000 C   0  0
   28.2130  -16.3460    0.0000 C   0  0
   29.4232  -15.6474    0.0000 C   0  0
   29.4232  -14.2500    0.0000 C   0  0
   28.2130  -13.5514    0.0000 C   0  0
   25.7929  -13.5514    0.0000 S   0  0
   30.6520  -13.5404    0.0000 S   0  0
   24.5827  -12.8527    0.0000 N   0  0
   26.5069  -12.3372    0.0000 O   0  0
   25.0903  -14.7460    0.0000 O   0  0
   31.8621  -12.8417    0.0000 N   0  0
   29.9540  -12.3318    0.0000 O   0  0
   31.3515  -14.7517    0.0000 O   0  0
   28.2130  -17.7432    0.0000 Cl  0  0
   30.6520  -16.3570    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
  8 14  2  0
  3 15  1  0
  4 16  1  0
M  END
> <Source_Id>
C07459
D00518
DB01144

> <Synonyms>
Dichlorphenamide
 Diclofenamide
Diclofenamide (JP15/INN)
 Dichlorphenamide (USP)
 Daranide (TN)
Dichlorphenamide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dichlorphenamide

> <Canonical_Smiles>
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N

> <MMDid>
4771

> <Molecular_Formula>
C6H6Cl2N2O4S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.91460542

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -1.4379    0.4586    0.0000 S   0  0
   -0.7207    0.0517    0.0000 C   0  0
   -2.1586    0.8655    0.0000 N   0  0
   -1.0310    1.1759    0.0000 O   0  0
   -1.8483   -0.2621    0.0000 O   0  0
   -0.7138   -0.7862    0.0000 C   0  0
   -0.0034    0.4690    0.0000 C   0  0
    0.0069   -1.1862    0.0000 C   0  0
   -1.4241   -1.2000    0.0000 N   0  0
    0.7172    0.0552    0.0000 C   0  0
    0.7207   -0.7690    0.0000 C   0  0
    1.4310    0.4759    0.0000 S   0  0
    1.4414   -1.1828    0.0000 Cl  0  0
    2.1483    0.8931    0.0000 N   0  0
    1.0172    1.1862    0.0000 O   0  0
    1.8483   -0.2414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  2  0
  2  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 12 16  2  0
 10 11  1  0
M  END
> <Source_Id>
C07460

> <Synonyms>
Chloraminophenamide
 4-Amino-6-chloro-1,3-benzenedisulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloraminophenamide

> <Canonical_Smiles>
Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N

> <MMDid>
4772

> <Molecular_Formula>
C6H8ClN3O4S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.96447671

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.8889  -15.0612    0.0000 C   0  0
   19.8946  -16.4185    0.0000 C   0  0
   21.0648  -14.3768    0.0000 C   0  0
   18.7070  -14.3943    0.0000 S   0  0
   21.0705  -17.0914    0.0000 C   0  0
   18.7304  -17.1088    0.0000 N   0  0
   22.2407  -15.0495    0.0000 C   0  0
   17.5371  -15.0846    0.0000 N   0  0
   17.3849  -13.5811    0.0000 O   0  0
   19.9298  -13.5577    0.0000 O   0  0
   22.2465  -16.4068    0.0000 C   0  0
   17.5488  -16.4419    0.0000 C   0  0
   23.4166  -14.3651    0.0000 S   0  0
   23.4283  -17.0797    0.0000 Cl  0  0
   24.6568  -13.5168    0.0000 N   0  0
   24.5457  -15.3714    0.0000 O   0  0
   22.3284  -13.3295    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  4 10  2  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 13 17  2  0
  7 11  1  0
  8 12  1  0
M  END
> <Source_Id>
C07461
D00519

> <Synonyms>
Chlorothiazide
Chlorothiazide (JAN/USP/INN)
 Diuril (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorothiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O

> <MMDid>
4773

> <Molecular_Formula>
C7H6ClN3O4S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.94882671

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
   25.4100  -20.3000    0.0000 C   0  0
   25.4100  -21.7000    0.0000 C   0  0
   26.6000  -22.4000    0.0000 C   0  0
   27.8600  -21.7000    0.0000 C   0  0
   27.8600  -20.3000    0.0000 C   0  0
   26.6000  -19.6000    0.0000 C   0  0
   30.2400  -21.7000    0.0000 C   0  0
   30.2400  -20.3000    0.0000 C   0  0
   29.0500  -19.6000    0.0000 C   0  0
   31.5000  -22.4000    0.0000 C   0  0
   32.6900  -21.7000    0.0000 C   0  0
   32.6900  -20.3000    0.0000 C   0  0
   31.5000  -19.6000    0.0000 C   0  0
   29.0500  -18.2000    0.0000 C   0  0
   30.2400  -17.5000    0.0000 C   0  0
   30.2400  -16.1000    0.0000 C   0  0
   29.0500  -15.4000    0.0000 N   0  0
   27.8600  -16.1000    0.0000 C   0  0
   27.8600  -17.5000    0.0000 C   0  0
   27.8600  -18.9000    0.0000 O   0  0
   29.0500  -14.0000    0.0000 C   0  0
   30.3100  -13.3000    0.0000 C   0  0
   31.5000  -14.0000    0.0000 C   0  0
   32.6900  -13.3000    0.0000 C   0  0
   33.8800  -14.0000    0.0000 C   0  0
   32.6900  -11.9000    0.0000 O   0  0
   33.8800  -15.4000    0.0000 C   0  0
   35.0700  -16.1000    0.0000 C   0  0
   36.2600  -15.4000    0.0000 C   0  0
   36.2600  -14.0000    0.0000 C   0  0
   35.0700  -13.3000    0.0000 C   0  0
   37.5200  -16.1000    0.0000 C   0  0
   38.7100  -16.8000    0.0000 C   0  0
   36.8200  -17.3600    0.0000 C   0  0
   38.2200  -14.9100    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
  9 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <Source_Id>
C07463
D00521
DB00342

> <Synonyms>
Terfenadine
Terfenadine (JAN/USAN/INN)
 Seldane (TN)
Terfenadine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Terfenadine

> <Canonical_Smiles>
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
4774

> <Molecular_Formula>
C32H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.313729

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   38.1500  -14.7000    0.0000 C   0  0
   38.1500  -16.1000    0.0000 C   0  0
   36.9600  -14.0000    0.0000 N   0  0
   39.3400  -14.0000    0.0000 C   0  0
   36.9600  -16.8000    0.0000 C   0  0
   39.3400  -16.8000    0.0000 C   0  0
   35.7000  -14.7000    0.0000 C   0  0
   40.6000  -14.7000    0.0000 C   0  0
   35.7000  -16.1000    0.0000 N   0  0
   36.9600  -18.2000    0.0000 O   0  0
   40.6000  -16.1000    0.0000 C   0  0
   34.5100  -14.0000    0.0000 O   0  0
   34.5100  -16.8000    0.0000 C   0  0
   33.3200  -16.1000    0.0000 C   0  0
   32.0600  -16.8000    0.0000 N   0  0
   30.8700  -16.1000    0.0000 C   0  0
   32.0600  -18.2000    0.0000 C   0  0
   29.6800  -16.8000    0.0000 C   0  0
   30.8700  -18.9000    0.0000 C   0  0
   29.6800  -18.2000    0.0000 C   0  0
   28.4200  -18.9000    0.0000 C   0  0
   28.4200  -20.3000    0.0000 O   0  0
   27.2300  -18.2000    0.0000 C   0  0
   27.2300  -16.8000    0.0000 C   0  0
   26.0400  -16.1000    0.0000 C   0  0
   24.8500  -16.8000    0.0000 C   0  0
   24.8500  -18.2000    0.0000 C   0  0
   26.0400  -18.9000    0.0000 C   0  0
   23.5900  -16.1000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  7  9  1  0
  8 11  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 26 29  1  0
M  END
> <Source_Id>
C07464

> <Synonyms>
Ketanserin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ketanserin

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2

> <MMDid>
4775

> <Molecular_Formula>
C22H22FN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.1645202

$$$$

  SciTegic01210910582D

 44 47  0  0  0  0            999 V2000
    1.7655   -0.1517    0.0000 C   0  0  2  0  0  0
    1.0483   -0.5586    0.0000 N   0  0
    1.7690    0.9793    0.0000 C   0  0
    2.4759   -0.5621    0.0000 C   0  0  1  0  0  0
    0.3310   -0.1483    0.0000 C   0  0
    2.3172    1.4793    0.0000 C   0  0
    3.1931   -0.1517    0.0000 C   0  0  1  0  0  0
    2.4655   -1.2621    0.0000 O   0  0
   -0.3862   -0.5586    0.0000 C   0  0  2  0  0  0
    0.3310    0.6828    0.0000 O   0  0
    3.0310    1.0621    0.0000 C   0  0
    2.3207    2.3000    0.0000 C   0  0
    3.9103   -0.5621    0.0000 C   0  0
    3.2138    0.5448    0.0000 O   0  0
   -0.3966   -1.3621    0.0000 C   0  0
   -1.1069   -0.1483    0.0000 N   0  0
    3.7483    1.4690    0.0000 C   0  0
    3.0345    2.7103    0.0000 C   0  0
    4.7379   -0.5655    0.0000 C   0  0
    4.3241   -1.2828    0.0000 C   0  0
    0.2310   -1.8414    0.0000 C   0  0
   -1.8241   -0.5586    0.0000 C   0  0
    3.7483    2.2966    0.0000 C   0  0
    0.3103   -2.6759    0.0000 C   0  0
    0.9966   -1.5172    0.0000 N   0  0
   -2.5448   -0.1483    0.0000 C   0  0  1  0  0  0
   -1.8241   -1.3897    0.0000 O   0  0
    1.1241   -2.8552    0.0000 N   0  0
    1.5448   -2.1379    0.0000 C   0  0
   -2.5345    0.6931    0.0000 C   0  0
   -3.2621   -0.5586    0.0000 C   0  0
   -1.8207    1.1069    0.0000 C   0  0
   -3.9793   -0.1552    0.0000 S   0  0
   -1.1000    0.6966    0.0000 C   0  0
   -1.8207    1.9310    0.0000 C   0  0
   -4.7000   -0.5724    0.0000 C   0  0
   -3.9862    0.6724    0.0000 O   0  0
   -3.9862   -0.9828    0.0000 O   0  0
   -0.3897    1.1069    0.0000 C   0  0
   -1.1035    2.3414    0.0000 C   0  0
   -5.4172   -0.1552    0.0000 C   0  0
   -4.7034   -1.4000    0.0000 C   0  0
   -4.7069    0.2621    0.0000 C   0  0
   -0.3862    1.9276    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  6
  9 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  2  0
 24 28  1  0
 25 29  2  0
 26 30  1  6
 26 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  1  0
 33 37  2  0
 33 38  2  0
 34 39  1  0
 35 40  2  0
 36 41  1  0
 36 42  1  0
 36 43  1  0
 39 44  2  0
 18 23  1  0
 19 20  1  0
 28 29  1  0
 40 44  1  0
M  END
> <Source_Id>
C07465

> <Synonyms>
Remikiren
 Ro 42-5892

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Remikiren

> <Canonical_Smiles>
CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC3CCCCC3)[C@H](O)[C@H](O)C4CC4

> <MMDid>
4776

> <Molecular_Formula>
C33H50N4O6S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.345107

$$$$

  SciTegic01210910582D

 47 49  0  0  1  0            999 V2000
   30.0735  -16.1877    0.0000 C   0  0  1  0  0  0
   30.0735  -17.5133    0.0000 C   0  0
   31.3293  -15.4900    0.0000 C   0  0
   28.8874  -15.4900    0.0000 N   0  0
   31.1200  -18.3505    0.0000 C   0  0
   32.5154  -16.1877    0.0000 N   0  0
   31.3293  -14.0947    0.0000 O   0  0
   27.7013  -16.1877    0.0000 C   0  0
   31.1503  -19.7558    0.0000 C   0  0
   32.5028  -17.9670    0.0000 N   0  0
   33.7014  -15.4900    0.0000 C   0  0  1  0  0  0
   26.4456  -15.4900    0.0000 C   0  0  2  0  0  0
   27.7013  -17.5830    0.0000 O   0  0
   32.4208  -20.2774    0.0000 N   0  0
   33.2708  -19.1194    0.0000 C   0  0
   33.7014  -13.4669    0.0000 C   0  0
   34.9572  -16.1877    0.0000 C   0  0  2  0  0  0
   26.4456  -14.0947    0.0000 C   0  0
   25.2595  -16.1877    0.0000 N   0  0
   34.6782  -12.6296    0.0000 C   0  0
   36.1433  -15.4900    0.0000 C   0  0  2  0  0  0
   34.9571  -17.3738    0.0000 O   0  0
   27.7013  -13.3970    0.0000 C   0  0
   24.0037  -15.4900    0.0000 C   0  0
   35.8642  -13.3272    0.0000 C   0  0
   34.6782  -11.2342    0.0000 C   0  0
   37.3294  -16.1877    0.0000 C   0  0
   28.8874  -14.0947    0.0000 C   0  0
   27.7013  -12.0015    0.0000 C   0  0
   22.8176  -16.1877    0.0000 C   0  0
   24.0037  -14.0947    0.0000 O   0  0
   37.0503  -12.6296    0.0000 C   0  0
   35.8642  -10.5365    0.0000 C   0  0
   38.5852  -15.4900    0.0000 C   0  0
   30.0735  -13.3970    0.0000 C   0  0
   28.8874  -11.3039    0.0000 C   0  0
   21.6315  -15.4900    0.0000 C   0  0
   37.0503  -11.2342    0.0000 C   0  0
   39.7713  -16.1877    0.0000 C   0  0
   38.5852  -14.0947    0.0000 C   0  0
   30.0735  -12.0015    0.0000 C   0  0
   31.3293  -11.3039    0.0000 O   0  0
   32.5041  -11.9953    0.0000 C   0  0
   36.1436  -14.0805    0.0000 O   0  0
   20.4241  -14.7929    0.0000 N   0  0
   22.3350  -14.2831    0.0000 C   0  0
   20.9311  -16.6918    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  1  1
 11 17  1  0
 12 18  1  1
 12 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  6
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 25 32  1  0
 26 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  2  0
 30 37  1  0
 32 38  1  0
 34 39  1  0
 34 40  1  0
 35 41  2  0
 41 42  1  0
 14 15  1  0
 33 38  1  0
 36 41  1  0
 42 43  1  0
 21 44  1  1
 37 45  1  0
 37 46  1  0
 37 47  1  0
M  END
> <Source_Id>
C07466

> <Synonyms>
Enalkiren
 A 64662

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enalkiren

> <Canonical_Smiles>
COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C)cc1

> <MMDid>
4777

> <Molecular_Formula>
C35H56N6O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.426134

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   21.9392  -16.4792    0.0000 N   0  0
   23.0766  -15.6451    0.0000 C   0  0
   22.3766  -17.8092    0.0000 C   0  0
   20.7143  -15.7909    0.0000 C   0  0
   23.0766  -14.2451    0.0000 C   0  0
   24.2141  -16.4792    0.0000 C   0  0
   23.7766  -17.8092    0.0000 N   0  0
   21.5484  -18.9466    0.0000 C   0  0
   19.5125  -16.5141    0.0000 C   0  0
   24.2784  -13.5451    0.0000 C   0  0
   22.1258  -20.2299    0.0000 C   0  0
   19.5359  -17.9200    0.0000 C   0  0
   18.2817  -15.8317    0.0000 C   0  0
   25.4858  -14.2392    0.0000 C   0  0
   24.2724  -12.1508    0.0000 C   0  0
   21.2975  -21.3557    0.0000 C   0  0
   18.3284  -18.6374    0.0000 C   0  0
   17.0801  -16.5550    0.0000 C   0  0
   26.6932  -13.5392    0.0000 C   0  0
   25.4799  -11.4509    0.0000 O   0  0
   23.0592  -11.4568    0.0000 O   0  0
   21.8751  -22.6390    0.0000 C   0  0
   17.1151  -17.9550    0.0000 C   0  0
   27.9707  -14.0993    0.0000 C   0  0
   26.8391  -12.1451    0.0000 S   0  0
   15.9193  -18.6724    0.0000 C   0  0
   28.9040  -13.0609    0.0000 C   0  0
   28.2041  -11.8535    0.0000 C   0  0
   14.6942  -17.9958    0.0000 O   0  0
   15.9427  -20.0665    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  2  0
 19 24  2  0
 19 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  2  0
  6  7  1  0
 18 23  1  0
 27 28  2  0
M  END
> <Source_Id>
C07467
D04040

> <Synonyms>
Eprosartan
Eprosartan (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Eprosartan

> <Canonical_Smiles>
CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O

> <MMDid>
4778

> <Molecular_Formula>
C23H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.145679

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   22.0850  -15.5109    0.0000 C   0  0
   21.6416  -14.1867    0.0000 N   0  0
   23.4790  -15.5166    0.0000 C   0  0
   21.3850  -16.7182    0.0000 C   0  0
   22.7790  -13.3526    0.0000 C   0  0
   20.4167  -13.4984    0.0000 C   0  0
   23.9165  -14.1867    0.0000 N   0  0
   24.1731  -16.7241    0.0000 C   0  0
   22.0790  -17.9257    0.0000 C   0  0
   20.6733  -17.9199    0.0000 C   0  0
   22.7790  -11.9526    0.0000 O   0  0
   19.2150  -14.2217    0.0000 C   0  0
   23.4731  -17.9316    0.0000 C   0  0
   19.2733  -17.9082    0.0000 O   0  0
   21.3557  -19.1331    0.0000 O   0  0
   23.9922  -11.2526    0.0000 C   0  0
   17.9842  -13.5392    0.0000 C   0  0
   19.2441  -15.5984    0.0000 C   0  0
   23.9922   -9.8526    0.0000 C   0  0
   16.7826  -14.2625    0.0000 C   0  0
   18.0309  -16.3450    0.0000 C   0  0
   16.8176  -15.6625    0.0000 C   0  0
   15.6102  -16.3799    0.0000 C   0  0
   14.3794  -15.7032    0.0000 C   0  0
   15.6335  -17.7798    0.0000 C   0  0
   14.3560  -14.2975    0.0000 C   0  0
   13.1836  -16.4208    0.0000 C   0  0
   14.4318  -18.5032    0.0000 C   0  0
   13.2243  -13.4925    0.0000 N   0  0
   15.4877  -13.4517    0.0000 N   0  0
   13.2127  -17.8265    0.0000 C   0  0
   13.6327  -12.1509    0.0000 N   0  0
   15.0326  -12.1277    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 29 32  1  0
 30 33  1  0
  5  7  2  0
  9 13  1  0
 21 22  2  0
 28 31  2  0
 32 33  2  0
M  END
> <Source_Id>
C07468

> <Synonyms>
Candesartan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candesartan

> <Canonical_Smiles>
CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5

> <MMDid>
4779

> <Molecular_Formula>
C24H20N6O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.159689

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
   25.6200  -16.5200    0.0000 C   0  0
   25.6200  -17.9200    0.0000 C   0  0
   26.8800  -18.6200    0.0000 C   0  0
   28.0700  -17.9200    0.0000 C   0  0
   28.0700  -16.5200    0.0000 C   0  0
   26.8800  -15.7500    0.0000 C   0  0
   29.3300  -15.7500    0.0000 C   0  0
   30.5200  -16.4500    0.0000 C   0  0
   31.7100  -15.7500    0.0000 C   0  0
   31.7100  -14.3500    0.0000 C   0  0
   30.5200  -13.6500    0.0000 C   0  0
   29.3300  -14.3500    0.0000 C   0  0
   26.8800  -14.3500    0.0000 C   0  0
   28.0000  -13.5800    0.0000 N   0  0
   27.5100  -12.2500    0.0000 N   0  0
   26.1800  -12.2500    0.0000 N   0  0
   25.7600  -13.5800    0.0000 N   0  0
   32.9700  -13.6500    0.0000 C   0  0
   34.1600  -14.3500    0.0000 N   0  0
   34.1600  -15.7500    0.0000 C   0  0
   35.4900  -16.1700    0.0000 C   0  0
   36.3300  -15.0500    0.0000 N   0  0
   35.4900  -13.9300    0.0000 C   0  0
   32.9700  -16.5900    0.0000 O   0  0
   35.4900  -12.5300    0.0000 C   0  0
   36.6800  -11.8300    0.0000 C   0  0
   37.8700  -12.5300    0.0000 C   0  0
   34.6500  -17.2900    0.0000 C   0  0
   35.4900  -18.4800    0.0000 C   0  0
   36.8200  -18.0600    0.0000 C   0  0
   36.8200  -16.6600    0.0000 C   0  0
   39.0600  -11.8300    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  1  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 20 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 21 31  1  0
 27 32  1  0
M  END
> <Source_Id>
C07469

> <Synonyms>
Irbesartan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irbesartan

> <Canonical_Smiles>
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5

> <MMDid>
4780

> <Molecular_Formula>
C25H28N6O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.232459

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.4862   -0.4448    0.0000 C   0  0
   -1.1862   -0.0379    0.0000 N   0  3
    0.2138   -0.0379    0.0000 C   0  0
   -1.6207   -0.8276    0.0000 C   0  0
   -1.5897    0.7517    0.0000 C   0  0
   -1.9931   -0.0379    0.0000 C   0  0
    0.9138   -0.4448    0.0000 O   0  0
    0.2138    0.7862    0.0000 C   0  0
    1.6138   -0.0379    0.0000 C   0  0
    2.3138   -0.4448    0.0000 C   0  0
    1.6138    0.7690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  1   2   1
M  END
> <Source_Id>
C07471

> <Synonyms>
Methacholine
 Acetyl-beta-methylcholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methacholine

> <Canonical_Smiles>
CC(C[N+](C)(C)C)OC(=O)C

> <MMDid>
4781

> <Molecular_Formula>
C8H18NO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
160.134303

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    1.4552    0.1552    0.0000 N   0  3
    0.7724    0.4517    0.0000 C   0  0
    2.1310   -0.0172    0.0000 C   0  0
    1.2000   -0.6103    0.0000 C   0  0
    1.8379    1.0035    0.0000 C   0  0
   -0.0310    0.1931    0.0000 C   0  0  2  0  0  0
   -0.2897   -0.6103    0.0000 C   0  0
   -0.7103    0.6862    0.0000 O   0  0
   -1.1345   -0.6103    0.0000 C   0  0  2  0  0  0
   -1.3966    0.1931    0.0000 C   0  0  2  0  0  0
   -1.6310   -1.2897    0.0000 O   0  0
   -2.2000    0.4517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  1
 10 12  1  6
  9 10  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C07473

> <Synonyms>
Muscarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Muscarine

> <Canonical_Smiles>
C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O

> <MMDid>
4782

> <Molecular_Formula>
C9H20NO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
174.149953

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   24.1199  -19.7000    0.0000 C   0  0  1  0  0  0
   22.7112  -19.7000    0.0000 C   0  0  1  0  0  0
   25.3415  -20.3431    0.0000 C   0  0
   24.5641  -18.3555    0.0000 C   0  0
   22.2729  -18.3555    0.0000 C   0  0
   21.8810  -20.8399    0.0000 C   0  0
   26.4112  -19.7058    0.0000 C   0  0
   23.4185  -17.5255    0.0000 O   0  0
   20.9284  -17.9171    0.0000 O   0  0
   20.4782  -20.8338    0.0000 C   0  0
   27.8257  -19.7058    0.0000 N   0  0
   25.9670  -18.3614    0.0000 C   0  0
   28.2584  -18.3614    0.0000 C   0  0
   28.6499  -20.8456    0.0000 C   0  0
   27.1186  -17.5313    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
  5  8  1  0
 13 15  2  0
M  END
> <Source_Id>
C07474
DB01085

> <Synonyms>
Pilocarpine
Pilocarpine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pilocarpine

> <Canonical_Smiles>
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O

> <MMDid>
4783

> <Molecular_Formula>
C11H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.121178

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   40.0579  -17.5128    0.0000 C   0  0
   40.0579  -18.9156    0.0000 C   0  0
   41.2727  -19.6169    0.0000 C   0  0
   42.4875  -18.9156    0.0000 C   0  0
   42.4875  -17.5128    0.0000 C   0  0
   41.2727  -16.8115    0.0000 C   0  0
   43.7210  -16.8005    0.0000 C   0  0
   44.9286  -17.4975    0.0000 C   0  0
   43.7207  -15.4088    0.0000 O   0  0
   46.1132  -16.8134    0.0000 C   0  0  2  0  0  0
   47.3095  -17.5040    0.0000 N   0  0
   48.5243  -16.8027    0.0000 C   0  0  1  0  0  0
   48.5243  -15.3999    0.0000 C   0  0
   47.3281  -14.7093    0.0000 C   0  0
   46.1132  -15.4106    0.0000 C   0  0
   49.7580  -17.5150    0.0000 C   0  0
   50.9577  -16.8222    0.0000 C   0  0  1  0  0  0
   52.1463  -17.5085    0.0000 C   0  0
   52.1464  -18.9154    0.0000 C   0  0
   53.3613  -19.6166    0.0000 C   0  0
   54.5761  -18.9152    0.0000 C   0  0
   54.5760  -17.5083    0.0000 C   0  0
   53.3611  -16.8071    0.0000 C   0  0
   50.9578  -15.4090    0.0000 O   0  0
   47.3096  -19.1253    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
 10  8  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
 12 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 17 24  1  6
 11 25  1  0
M  END
> <Source_Id>
C07475
DB05137

> <Synonyms>
Lobeline
 (-)-Lobeline
Lobeline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lobeline

> <Canonical_Smiles>
CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3

> <MMDid>
4784

> <Molecular_Formula>
C22H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.204179

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.7241    0.8172    0.0000 C   0  0
   -1.4379    0.4000    0.0000 C   0  0
   -0.0034    0.4138    0.0000 C   0  0
   -0.7310    1.6448    0.0000 C   0  0
   -1.4310   -0.4241    0.0000 O   0  0
   -2.1586    0.8069    0.0000 O   0  0
    0.0069   -0.4138    0.0000 C   0  0
    0.7276   -0.8207    0.0000 C   0  0
    1.4379   -0.4000    0.0000 C   0  0
    0.7345   -1.6517    0.0000 O   0  0
    2.1586   -0.8069    0.0000 O   0  0
    1.4310    0.4276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C07478

> <Synonyms>
2-Hydroxy-5-methyl-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-5-methyl-cis,cis-muconate

> <Canonical_Smiles>
C\C(=C\C=C(\O)/C(=O)O)\C(=O)O

> <MMDid>
4785

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.0655    0.4483    0.0000 C   0  0
   -0.0759    1.2724    0.0000 C   0  0
   -0.7759    0.0276    0.0000 C   0  0
   -0.7862    0.8655    0.0000 C   0  0
    0.6345    1.6965    0.0000 O   0  0
   -0.7966    1.6759    0.0000 O   0  0
   -0.7655   -0.8000    0.0000 C   0  0
   -0.0448   -1.2069    0.0000 C   0  0
    0.6655   -0.7862    0.0000 C   0  0
   -0.0379   -2.0379    0.0000 O   0  0
    1.3862   -1.1931    0.0000 O   0  0
    0.6586    0.0379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C07479

> <Synonyms>
2-Oxo-5-methyl-cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Oxo-5-methyl-cis-muconate

> <Canonical_Smiles>
CC(\C=C/C(=O)C(=O)O)C(=O)O

> <MMDid>
4786

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.3103   -0.4724    0.0000 C   0  0
   -0.3103    0.3690    0.0000 C   0  0
    0.4000   -0.8759    0.0000 N   0  0
   -1.0793   -0.7276    0.0000 N   0  0
    0.4000    0.7862    0.0000 C   0  0
   -1.0793    0.6241    0.0000 N   0  0
    1.1207   -0.4414    0.0000 C   0  0
    0.4000   -1.7207    0.0000 C   0  0
   -1.5621   -0.0586    0.0000 C   0  0
    1.1207    0.3517    0.0000 N   0  0
    0.4000    1.6000    0.0000 O   0  0
   -1.3379    1.4103    0.0000 C   0  0
    1.8586   -0.8552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C07480
HMDB02825
3-7-DIMETHYLXANTHINE
DB01412

> <Synonyms>
Theobromine
 3,7-Dimethylxanthine
Theobromine
theobromine
Theobromine

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Theobromine

> <Canonical_Smiles>
CN1C(=O)NC(=O)c2c1ncn2C

> <MMDid>
4787

> <Molecular_Formula>
C7H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.064726

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   26.6863  -18.2225    0.0000 C   0  0
   26.6863  -19.6480    0.0000 C   0  0
   27.8899  -17.5154    0.0000 C   0  0
   25.3833  -17.7901    0.0000 N   0  0
   27.8899  -20.3317    0.0000 N   0  0
   25.3833  -20.0805    0.0000 N   0  0
   29.1110  -18.2517    0.0000 N   0  0
   27.8899  -16.1365    0.0000 O   0  0
   24.5654  -18.9469    0.0000 C   0  0
   24.9509  -16.4637    0.0000 C   0  0
   29.1110  -19.5955    0.0000 C   0  0
   27.8899  -21.7632    0.0000 C   0  0
   30.3322  -17.5681    0.0000 C   0  0
   30.3613  -20.2967    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
 11 14  2  0
  6  9  2  0
  7 11  1  0
M  END
> <Source_Id>
C07481
HMDB01847
1-3-7-TRIMETHYLXANTHINE
D00528
DB00201

> <Synonyms>
Caffeine
 1,3,7-Trimethylxanthine
Caffeine
caffeine
Anhydrous caffeine (JP15)
 Caffeine (USP)
 Anhydrous caffeine (TN)
Caffeine

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Caffeine

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(C)c2C1=O

> <MMDid>
4788

> <Molecular_Formula>
C8H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.080376

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   36.9070  -14.7414    0.0000 C   0  0
   36.1954  -13.5224    0.0000 C   0  0
   35.5014  -14.7530    0.0000 C   0  0
   36.9070  -16.1352    0.0000 C   0  0
   38.1143  -14.0415    0.0000 C   0  0
   35.6939  -16.8411    0.0000 S   0  0
   35.6997  -18.2409    0.0000 C   0  0  1  0  0  0
   34.4983  -18.9406    0.0000 C   0  0
   36.9127  -18.9348    0.0000 C   0  0
   33.2793  -18.2466    0.0000 C   0  0
   34.4983  -20.3463    0.0000 C   0  0
   38.1201  -18.2349    0.0000 C   0  0
   32.0720  -18.9523    0.0000 C   0  0
   33.2850  -21.0520    0.0000 C   0  0
   39.3333  -18.9232    0.0000 C   0  0
   30.8530  -18.2583    0.0000 C   0  0
   32.0660  -20.3463    0.0000 C   0  0
   39.3391  -20.3230    0.0000 C   0  0
   40.5406  -18.2292    0.0000 C   0  0
   29.6397  -18.9523    0.0000 C   0  0
   40.5464  -21.0169    0.0000 C   0  0
   38.1201  -21.0286    0.0000 C   0  0
   41.7537  -18.9174    0.0000 C   0  0
   28.4441  -18.2583    0.0000 C   0  0
   41.7537  -20.3113    0.0000 C   0  0
   36.9070  -21.7168    0.0000 C   0  0
   27.2253  -18.9523    0.0000 N   0  0
   28.4500  -16.8585    0.0000 C   0  0
   26.0120  -18.2466    0.0000 C   0  0
   27.2369  -16.1469    0.0000 C   0  0
   26.0180  -16.8468    0.0000 C   0  0
   24.8047  -18.9465    0.0000 C   0  0
   24.8047  -16.1412    0.0000 C   0  0
   23.5857  -18.2466    0.0000 C   0  0
   23.5857  -16.8468    0.0000 C   0  0
   22.3727  -18.9465    0.0000 Cl  0  0
   39.3132  -14.7328    0.0000 C   0  0
   40.5597  -14.0127    0.0000 O   0  0
   39.3143  -16.0998    0.0000 O   0  0
   38.8112  -22.2340    0.0000 C   0  0
   37.4191  -19.8059    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  2  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  2  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 29 32  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
 34 36  1  0
  2  3  1  0
 14 17  1  0
 23 25  1  0
 30 31  1  0
 34 35  1  0
  5 37  1  0
 37 38  1  0
 37 39  2  0
 22 40  1  0
 22 41  1  0
M  END
> <Source_Id>
C07482
DB00471

> <Synonyms>
Montelukast
Montelukast

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Montelukast

> <Canonical_Smiles>
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3

> <MMDid>
4789

> <Molecular_Formula>
C35H36ClNO3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.21044271

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   21.5593  -17.9656    0.0000 N   0  0
   20.3721  -17.2521    0.0000 C   0  0
   21.5593  -19.3283    0.0000 C   0  0
   22.8927  -17.5036    0.0000 N   0  0
   20.3721  -15.8719    0.0000 C   0  0
   19.1615  -17.9656    0.0000 C   0  0
   22.8927  -19.7726    0.0000 C   0  0
   20.3721  -20.0476    0.0000 N   0  0
   23.6998  -18.6499    0.0000 C   0  0
   21.5593  -15.1643    0.0000 C   0  0
   19.1615  -15.1643    0.0000 C   0  0
   19.1615  -19.3283    0.0000 C   0  0
   23.3721  -21.1002    0.0000 C   0  0
   21.5593  -13.7314    0.0000 C   0  0
   19.1322  -13.7899    0.0000 C   0  0
   22.7816  -13.0238    0.0000 N   0  0
   20.3721  -13.0764    0.0000 C   0  0
   22.7465  -11.6554    0.0000 C   0  0
   23.9863  -13.6905    0.0000 C   0  0
   23.9337  -10.9302    0.0000 C   0  0
   21.5183  -10.9829    0.0000 O   0  0
   25.1734  -12.9653    0.0000 C   0  0
   23.8700  -22.4000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 10 14  2  0
 11 15  1  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
  7  9  1  0
  8 12  2  0
 15 17  2  0
 13 23  3  0
M  END
> <Source_Id>
C07484
D00530
DB00962

> <Synonyms>
Zaleplon
Zaleplon (JAN/USAN/INN)
 Sonata (TN)
Zaleplon

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Zaleplon

> <Canonical_Smiles>
CCN(C(=O)C)c1cccc(c1)c2ccnc3c(cnn23)C#N

> <MMDid>
4790

> <Molecular_Formula>
C17H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.12766

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    1.7276   -0.2828    0.0000 N   0  0
    1.8035    0.5138    0.0000 C   0  0
    2.4690   -0.6034    0.0000 C   0  0
    1.0414   -0.6931    0.0000 C   0  0
    2.5897    0.6931    0.0000 C   0  0
    1.1966    1.0448    0.0000 O   0  0
    3.0000    0.0000    0.0000 C   0  0
    0.3345   -0.3034    0.0000 C   0  0
   -0.3690    0.0862    0.0000 C   0  0
   -1.0690    0.4793    0.0000 C   0  0
   -1.8448    0.0379    0.0000 N   0  0
   -2.1138   -0.7828    0.0000 C   0  0
   -2.5414    0.5483    0.0000 C   0  0
   -2.9759   -0.7828    0.0000 C   0  0
   -3.2448    0.0379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
  5  7  1  0
 14 15  1  0
M  END
> <Source_Id>
C07485

> <Synonyms>
Oxotremorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxotremorine

> <Canonical_Smiles>
O=C1CCCN1CC#CCN2CCCC2

> <MMDid>
4791

> <Molecular_Formula>
C12H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.141913

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.1759   -0.0828    0.0000 C   0  0
   -0.3034    0.4655    0.0000 C   0  0
    0.1793   -0.8931    0.0000 C   0  0
    1.0759   -0.0828    0.0000 N   0  0
   -0.3000    1.2552    0.0000 C   0  0
   -0.9931    0.0517    0.0000 C   0  0
   -0.5138   -1.2931    0.0000 C   0  0
    0.8828   -1.2897    0.0000 C   0  0
    1.5586    0.3724    0.0000 C   0  0
    0.6241    1.7862    0.0000 N   0  0
   -0.9966    1.6552    0.0000 C   0  0
   -1.6862    0.4552    0.0000 C   0  0
   -0.5103   -2.1000    0.0000 C   0  0
    0.8862   -2.0966    0.0000 C   0  0
    1.5552    1.2966    0.0000 C   0  0
   -1.6897    1.2517    0.0000 C   0  0
   -2.3759    0.0448    0.0000 Cl  0  0
    0.1828   -2.5035    0.0000 C   0  0
    2.2448    1.7069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 15 19  2  0
 10 15  1  0
 12 16  1  0
 14 18  1  0
M  END
> <Source_Id>
C07486

> <Synonyms>
Nordazepam
 Desmethyldiazepam
 7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nordazepam

> <Canonical_Smiles>
Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1

> <MMDid>
4792

> <Molecular_Formula>
C15H11ClN2O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.05599071

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   33.3900  -17.0800    0.0000 C   0  0
   32.5500  -15.9600    0.0000 C   0  0
   32.9000  -14.5600    0.0000 C   0  0
   34.1600  -14.0000    0.0000 N   0  0
   34.8600  -17.0800    0.0000 N   0  0
   35.4200  -14.6300    0.0000 C   0  0
   35.7000  -15.9600    0.0000 C   0  0
   31.9200  -13.5800    0.0000 C   0  0
   30.5900  -14.0000    0.0000 C   0  0
   30.2400  -15.3300    0.0000 C   0  0
   31.2200  -16.3100    0.0000 C   0  0
   36.4700  -13.6500    0.0000 O   0  0
   28.8400  -15.7500    0.0000 N   0  3
   32.7600  -18.2700    0.0000 C   0  0
   31.3600  -18.2700    0.0000 C   0  0
   30.6600  -19.5300    0.0000 C   0  0
   31.3600  -20.7200    0.0000 C   0  0
   32.7600  -20.7200    0.0000 C   0  0
   33.4600  -19.5300    0.0000 C   0  0
   28.8400  -17.1500    0.0000 O   0  0
   27.7200  -14.9100    0.0000 O   0  5
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 13 20  2  0
 13 21  1  0
M  CHG  2  13   1  21  -1
M  END
> <Source_Id>
C07487
DB01595

> <Synonyms>
Nitrazepam
Nitrazepam

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrazepam

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1

> <MMDid>
4793

> <Molecular_Formula>
C15H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.080042

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.1621    0.0483    0.0000 N   0  0
   -0.1621   -0.7552    0.0000 C   0  0
    0.5310    0.4517    0.0000 C   0  0
   -0.8586    0.4552    0.0000 C   0  0
   -0.8621   -1.1552    0.0000 C   0  0
    0.5310   -1.1552    0.0000 C   0  0
    0.5345    1.2552    0.0000 C   0  0
   -0.8586    1.2586    0.0000 C   0  0
   -0.8621   -1.9586    0.0000 C   0  0
    0.5310   -1.9586    0.0000 C   0  0
   -0.1586    1.6621    0.0000 N   0  3
   -0.1621   -2.3621    0.0000 C   0  0
   -0.9793    2.2621    0.0000 C   0  0
    0.5621    2.2586    0.0000 C   0  0
    2.3759   -0.3103    0.0000 I   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
  8 11  1  0
 10 12  2  0
M  CHG  2  11   1  15  -1
M  END
> <Source_Id>
C07488

> <Synonyms>
DMPP
 Dimethylphenylpiperazinium iodide
 1,1-Dimethyl-4-phenylpiperazinium Iodide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DMPP

> <Canonical_Smiles>
[I-].C[N+]1(C)CCN(CC1)c2ccccc2

> <MMDid>
4794

> <Molecular_Formula>
C12H19IN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.059291

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   20.2059  -20.5512    0.0000 C   0  0
   21.4101  -19.8440    0.0000 C   0  0
   18.9667  -19.8672    0.0000 C   0  0
   20.2059  -21.9541    0.0000 C   0  0
   21.4042  -21.2467    0.0000 C   0  0
   22.6200  -20.5278    0.0000 C   0  0
   21.3925  -18.4411    0.0000 C   0  0
   17.7624  -20.5512    0.0000 N   0  0
   18.9667  -18.4528    0.0000 O   0  0
   18.9667  -22.6556    0.0000 C   0  0
   22.8071  -21.2467    0.0000 C   0  0
   23.8242  -19.8206    0.0000 C   0  0
   22.5968  -17.7337    0.0000 C   0  0
   17.7624  -21.9541    0.0000 C   0  0
   23.8125  -18.4234    0.0000 C   0  0
   16.5524  -22.6497    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  2  0
 14 16  2  0
 10 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C07489
DB01437

> <Synonyms>
Glutethimide
 2-Ethyl-2-phenylglutarimide
Glutethimide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Glutethimide

> <Canonical_Smiles>
CCC1(CCC(=O)NC1=O)c2ccccc2

> <MMDid>
4795

> <Molecular_Formula>
C13H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.110279

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.2379    0.1379    0.0000 C   0  0
    0.4793   -0.2759    0.0000 C   0  0
   -0.9552   -0.2759    0.0000 Cl  0  0
   -0.2379    0.9655    0.0000 Cl  0  0
   -0.2414   -0.6931    0.0000 Cl  0  0
    1.1931    0.1379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C07490
C07490

> <Synonyms>
Trichloroethanol
 2,2,2-Trichloroethanol
Trichloroethanol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Trichloroethanol

> <Canonical_Smiles>
OCC(Cl)(Cl)Cl

> <MMDid>
4796

> <Molecular_Formula>
C2H3Cl3O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.92494813

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.5724    0.2793    0.0000 C   0  0
   -0.1414   -0.1379    0.0000 C   0  0
    1.2862   -0.1345    0.0000 C   0  0
    0.5759    1.1035    0.0000 C   0  0
   -0.8552    0.2759    0.0000 O   0  0
   -0.1448   -0.9621    0.0000 C   0  0
    1.2897   -0.9621    0.0000 C   0  0
    2.0035    0.2724    0.0000 C   0  0
    1.2931    1.5172    0.0000 C   0  0
   -1.5759   -0.1379    0.0000 C   0  0
    0.5724   -1.3793    0.0000 C   0  0
    2.0069    1.0966    0.0000 C   0  0
   -2.2931    0.2759    0.0000 N   0  0
   -1.5759   -0.9655    0.0000 O   0  0
   -3.0138   -0.1379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  8 12  2  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
  7 11  2  0
  9 12  1  0
M  END
> <Source_Id>
C07491

> <Synonyms>
Carbaril
 Carbaryl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbaril

> <Canonical_Smiles>
CNC(=O)Oc1cccc2ccccc12

> <MMDid>
4797

> <Molecular_Formula>
C12H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.078979

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   31.3600  -19.1800    0.0000 C   0  0
   30.4500  -18.0600    0.0000 C   0  0
   30.8000  -16.6600    0.0000 C   0  0
   32.0600  -16.1000    0.0000 N   0  0
   32.7600  -19.1800    0.0000 C   0  0
   33.3200  -16.7300    0.0000 C   0  0
   33.6000  -18.0600    0.0000 C   0  0
   29.8200  -15.6800    0.0000 C   0  0
   28.4900  -16.1000    0.0000 C   0  0
   28.1400  -17.4300    0.0000 C   0  0
   29.1200  -18.4100    0.0000 C   0  0
   34.9300  -18.5500    0.0000 C   0  0
   35.9800  -17.5700    0.0000 C   0  0
   35.7000  -16.2400    0.0000 C   0  0
   34.3700  -15.8200    0.0000 C   0  0
   32.0600  -14.7000    0.0000 C   0  0
   33.2500  -14.0700    0.0000 N   0  0
   30.5900  -20.3700    0.0000 O   0  0
   30.8000  -14.0000    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  1  0
 16 17  1  0
  1 18  2  0
 16 19  2  0
M  END
> <Source_Id>
C07492
DB00776

> <Synonyms>
Oxcarbazepine
Oxcarbazepine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxcarbazepine

> <Canonical_Smiles>
NC(=O)N1c2ccccc2CC(=O)c3ccccc13

> <MMDid>
4798

> <Molecular_Formula>
C15H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.089878

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.7379    0.1966    0.0000 C   0  0
   -0.1862   -0.3621    0.0000 N   0  0
   -0.7345    0.9759    0.0000 C   0  0
   -1.4172   -0.1931    0.0000 C   0  0
    0.5138   -0.3621    0.0000 C   0  0
   -0.1897   -1.2655    0.0000 C   0  0
    0.1621    1.5621    0.0000 C   0  0
   -1.4138    1.3655    0.0000 C   0  0
   -2.0862    0.2000    0.0000 C   0  0
    1.1069    0.1897    0.0000 C   0  0
    0.7517   -1.1138    0.0000 C   0  0
    0.5897   -1.7207    0.0000 N   0  0
   -0.9759   -1.7138    0.0000 O   0  0
    1.1069    1.0138    0.0000 C   0  0
    0.1793    2.3862    0.0000 O   0  0
   -2.0862    0.9759    0.0000 C   0  0
    1.8586   -0.0172    0.0000 C   0  0
    1.5000   -1.3138    0.0000 C   0  0
    2.0552   -0.7724    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
 10 17  1  0
 11 18  2  0
 17 19  2  0
  9 16  1  0
 10 14  1  0
 18 19  1  0
M  END
> <Source_Id>
C07493

> <Synonyms>
10-Hydroxycarbazepine
 10-Hydroxycarbamazepine
 GP 47779

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Hydroxycarbazepine

> <Canonical_Smiles>
NC(=O)N1c2ccccc2CC(O)c3ccccc13

> <MMDid>
4799

> <Molecular_Formula>
C15H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.105528

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    1.0655   -0.3034    0.0000 C   0  0
    0.3828    0.0862    0.0000 C   0  0
    1.6483   -0.7552    0.0000 C   0  0
    1.5241    0.2862    0.0000 C   0  0
    0.5724   -0.9448    0.0000 C   0  0
   -0.3448   -0.3517    0.0000 O   0  0
    0.3828    0.8793    0.0000 C   0  0
   -1.1448    0.1655    0.0000 P   0  0
   -1.8276    0.5586    0.0000 C   0  0
   -0.6655    0.9655    0.0000 O   0  0
   -1.5862   -0.5897    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
M  END
> <Source_Id>
C07494

> <Synonyms>
Soman

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soman

> <Canonical_Smiles>
CC(OP(=O)(C)F)C(C)(C)C

> <MMDid>
4800

> <Molecular_Formula>
C7H16FO2P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.0871952

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.8276    0.1241    0.0000 C   0  0
   -0.2759   -0.4345    0.0000 N   0  0
   -0.8241    0.9034    0.0000 C   0  0
   -1.5069   -0.2655    0.0000 C   0  0
    0.4241   -0.4345    0.0000 C   0  0
   -0.2793   -1.3379    0.0000 C   0  0
    0.0724    1.4897    0.0000 C   0  0
   -1.5035    1.2931    0.0000 C   0  0
   -2.1759    0.1276    0.0000 C   0  0
    1.0172    0.1172    0.0000 C   0  0
    0.6621   -1.1862    0.0000 C   0  0
    0.5000   -1.7931    0.0000 N   0  0
   -1.0655   -1.7862    0.0000 O   0  0
    1.0172    0.9414    0.0000 C   0  0
    0.0897    2.3138    0.0000 O   0  0
   -2.1759    0.9034    0.0000 C   0  0
    1.7690   -0.0897    0.0000 C   0  0
    1.4103   -1.3862    0.0000 C   0  0
    1.7310    1.3517    0.0000 O   0  0
    1.9655   -0.8448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 17 20  2  0
  9 16  1  0
 10 14  1  0
 18 20  1  0
M  END
> <Source_Id>
C07495

> <Synonyms>
Dihydroxycarbazepine
 10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide
 10,11-Dihydroxycarbamazepine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroxycarbazepine

> <Canonical_Smiles>
NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13

> <MMDid>
4801

> <Molecular_Formula>
C15H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.100443

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    0.1138    1.5759    0.0000 C   0  0
    1.0586    1.0276    0.0000 C   0  0
   -0.7828    0.9897    0.0000 C   0  0
    1.0379    2.1172    0.0000 O   0  0
    1.0586    0.2034    0.0000 C   0  0
   -0.7862    0.2103    0.0000 C   0  0
   -1.4621    1.3793    0.0000 C   0  0
    0.4655   -0.3483    0.0000 C   0  0
    1.8103   -0.0034    0.0000 C   0  0
   -0.2345   -0.3483    0.0000 N   0  0
   -1.4655   -0.1793    0.0000 C   0  0
   -2.1345    0.9897    0.0000 C   0  0
    0.7034   -1.1000    0.0000 C   0  0
    2.0069   -0.7586    0.0000 C   0  0
   -0.2379   -1.2517    0.0000 C   0  0
   -2.1345    0.2138    0.0000 C   0  0
    1.4517   -1.3000    0.0000 C   0  0
    0.5414   -1.7069    0.0000 N   0  0
   -1.0241   -1.7000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
  2  4  1  0
  8 10  1  0
 12 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C07496

> <Synonyms>
Carbamazepine-10,11-epoxide
 Carbamazepine epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbamazepine-10,11-epoxide

> <Canonical_Smiles>
NC(=O)N1c2ccccc2C3OC3c4ccccc14

> <MMDid>
4802

> <Molecular_Formula>
C15H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.089878

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   26.3079  -17.5308    0.0000 C   0  0
   26.3079  -18.8700    0.0000 S   0  0
   25.1492  -16.8612    0.0000 C   0  0
   27.4666  -16.8612    0.0000 C   0  0
   26.3489  -20.3081    0.0000 P   0  0
   23.9905  -17.5308    0.0000 C   0  0
   28.6255  -17.5308    0.0000 O   0  0
   27.4666  -15.5161    0.0000 O   0  0
   27.6997  -20.3081    0.0000 O   0  0
   26.3489  -21.8628    0.0000 O   0  0
   24.6545  -20.3081    0.0000 S   0  0
   22.8318  -16.8612    0.0000 O   0  0
   23.9905  -18.8700    0.0000 O   0  0
   29.7899  -16.8612    0.0000 C   0  0
   28.7129  -19.1553    0.0000 C   0  0
   27.6940  -22.6315    0.0000 C   0  0
   21.6673  -17.5308    0.0000 C   0  0
   30.9486  -17.5308    0.0000 C   0  0
   20.5086  -16.8612    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C07497
D00534
DB00772

> <Synonyms>
Malathion
Malathion (USP)
 Ovide (TN)
Malathion

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Malathion

> <Canonical_Smiles>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

> <MMDid>
4803

> <Molecular_Formula>
C10H19O6PS2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.036069

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    0.1241    0.5655    0.0000 C   0  0
    0.1241   -0.2310    0.0000 S   0  0
   -0.5655    0.9655    0.0000 C   0  0
    0.8138    0.9655    0.0000 C   0  0
    0.1034   -1.2517    0.0000 P   0  0
   -1.2552    0.5655    0.0000 C   0  0
    1.5035    0.5655    0.0000 O   0  0
    0.8138    1.7586    0.0000 O   0  0
    0.8759   -1.2517    0.0000 O   0  0
    0.1034   -2.0966    0.0000 O   0  0
   -0.8172   -1.2517    0.0000 O   0  0
   -1.9448    0.9655    0.0000 O   0  0
   -1.2552   -0.2310    0.0000 O   0  0
    2.1966    0.9655    0.0000 C   0  0
    1.3966   -0.5621    0.0000 C   0  0
    0.8345   -2.5172    0.0000 C   0  0
   -2.6345    0.5655    0.0000 C   0  0
    2.9103    0.5517    0.0000 C   0  0
   -3.3276    0.9655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C07498

> <Synonyms>
Malaoxon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malaoxon

> <Canonical_Smiles>
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC

> <MMDid>
4804

> <Molecular_Formula>
C10H19O7PS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.058913

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.5000   -0.2793    0.0000 C   0  0
    0.2138    0.1345    0.0000 C   0  0
   -0.9138    0.4379    0.0000 C   0  0
   -0.9103   -0.9966    0.0000 C   0  0
    0.2103   -0.6966    0.0000 C   0  0
    0.9310   -0.2690    0.0000 C   0  0
    0.2034    0.9690    0.0000 C   0  0
   -0.5034    1.1552    0.0000 N   0  0
   -1.7414    0.4345    0.0000 O   0  0
   -0.4966   -1.7138    0.0000 N   0  0
   -1.7379   -0.9966    0.0000 O   0  0
    1.0414   -0.6966    0.0000 C   0  0
    1.6448    0.1483    0.0000 C   0  0
    0.9172    1.3897    0.0000 C   0  0
    1.6379    0.9793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
 13 15  2  0
 14 15  1  0
M  END
> <Source_Id>
C07499

> <Synonyms>
Phenylethylmalonamide
 2-Phenyl-2-ethylmalondiamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylethylmalonamide

> <Canonical_Smiles>
CCC(C(=O)N)(C(=O)N)c1ccccc1

> <MMDid>
4805

> <Molecular_Formula>
C11H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.105528

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   23.6410  -19.0753    0.0000 C   0  0
   24.8557  -18.3746    0.0000 C   0  0
   22.4264  -18.3805    0.0000 C   0  0
   23.6469  -20.4768    0.0000 N   0  0
   26.0703  -19.0636    0.0000 C   0  0
   21.2119  -19.0812    0.0000 C   0  0
   27.2850  -18.3688    0.0000 C   0  0
   28.4938  -19.0579    0.0000 O   0  0
   27.2791  -16.9614    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C07500
D00535
DB01080

> <Synonyms>
Vigabatrin
Vigabatrin (JAN/USAN/INN)
 Sabril (TN)
Vigabatrin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Vigabatrin

> <Canonical_Smiles>
NC(CCC(=O)O)C=C

> <MMDid>
4806

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   22.8142  -18.8475    0.0000 C   0  0
   22.8258  -17.4532    0.0000 C   0  0
   21.6008  -19.5416    0.0000 C   0  0
   24.0275  -19.5476    0.0000 C   0  0
   21.6125  -16.7475    0.0000 C   0  0
   24.0392  -16.7532    0.0000 C   0  0
   20.3933  -18.8416    0.0000 O   0  0
   25.2408  -18.8533    0.0000 O   0  0
   21.6125  -15.3417    0.0000 C   0  0
   24.0450  -15.3474    0.0000 C   0  0
   19.1800  -19.5300    0.0000 C   0  0
   26.4543  -19.5533    0.0000 C   0  0
   22.8317  -14.6474    0.0000 C   0  0
   17.9724  -18.8359    0.0000 N   0  0
   19.1741  -20.9359    0.0000 O   0  0
   27.6618  -18.8592    0.0000 N   0  0
   26.4543  -20.9593    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 10 13  1  0
M  END
> <Source_Id>
C07501
DB00949

> <Synonyms>
Felbamate
Felbamate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Felbamate

> <Canonical_Smiles>
NC(=O)OCC(COC(=O)N)c1ccccc1

> <MMDid>
4807

> <Molecular_Formula>
C11H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.095358

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   25.3309  -17.5267    0.0000 C   0  0  2  0  0  0
   24.1301  -18.2229    0.0000 C   0  0  2  0  0  0
   26.3691  -18.4490    0.0000 O   0  0
   25.3309  -16.1287    0.0000 O   0  0
   22.9236  -17.5267    0.0000 C   0  0  1  0  0  0
   24.4261  -19.5802    0.0000 O   0  0
   25.9517  -19.7949    0.0000 C   0  0
   24.1242  -15.4269    0.0000 C   0  0
   22.9178  -16.1287    0.0000 C   0  0  1  0  0  0
   21.5952  -17.9559    0.0000 O   0  0
   21.5894  -15.6996    0.0000 O   0  0
   20.7716  -16.8307    0.0000 C   0  0
   19.7739  -15.8271    0.0000 C   0  0
   19.7739  -17.8108    0.0000 C   0  0
   26.7114  -17.5267    0.0000 C   0  0
   27.4075  -16.3202    0.0000 O   0  0
   28.7937  -16.3202    0.0000 S   0  0
   28.7881  -17.7123    0.0000 O   0  0
   25.5910  -21.1411    0.0000 C   0  0
   27.3454  -19.7949    0.0000 C   0  0
   30.1874  -16.3202    0.0000 O   0  0
   28.7937  -14.9265    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  9 11  1  6
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6  7  1  0
  8  9  1  0
 11 12  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 15  1  6
  7 19  1  0
  7 20  1  0
 17 21  2  0
 17 22  1  0
M  END
> <Source_Id>
C07502
HMDB05034
DB00273

> <Synonyms>
Topiramate
Topiramate
Topiramate

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Topiramate

> <Canonical_Smiles>
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1

> <MMDid>
4808

> <Molecular_Formula>
C12H21NO8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.09879

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   22.4077  -18.5378    0.0000 C   0  0
   21.1955  -19.2372    0.0000 C   0  0
   22.4077  -17.1332    0.0000 C   0  0
   23.6201  -19.2372    0.0000 C   0  0
   21.0555  -20.6244    0.0000 C   0  0
   19.9190  -18.6718    0.0000 S   0  0
   23.5442  -16.3171    0.0000 C   0  0
   21.2771  -16.3171    0.0000 S   0  0
   24.8266  -18.5378    0.0000 C   0  0
   19.6859  -20.9215    0.0000 C   0  0
   22.0989  -21.5628    0.0000 C   0  0
   18.9865  -19.7093    0.0000 C   0  0
   23.1131  -14.9825    0.0000 C   0  0
   24.8733  -16.7485    0.0000 C   0  0
   21.7083  -14.9825    0.0000 C   0  0
   26.0389  -19.2372    0.0000 C   0  0
   27.2513  -18.5378    0.0000 N   0  0
   27.2513  -17.1332    0.0000 C   0  0
   28.4693  -19.2372    0.0000 C   0  0
   28.4693  -16.4395    0.0000 C   0  0  1  0  0  0
   29.6700  -18.5378    0.0000 C   0  0
   29.6700  -17.1332    0.0000 C   0  0
   29.6700  -15.7227    0.0000 C   0  0
   30.8882  -16.4221    0.0000 O   0  0
   29.6584  -14.3238    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 23 24  1  0
 23 25  2  0
 10 12  2  0
 13 15  2  0
 21 22  1  0
M  END
> <Source_Id>
C07503
DB00906

> <Synonyms>
Tiagabine
Tiagabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tiagabine

> <Canonical_Smiles>
Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C

> <MMDid>
4809

> <Molecular_Formula>
C20H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.132671

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   23.5634  -18.1733    0.0000 C   0  0
   24.8901  -17.7427    0.0000 C   0  0
   23.5634  -19.5753    0.0000 C   0  0
   22.3533  -17.4751    0.0000 C   0  0
   25.7161  -18.8772    0.0000 N   0  0
   24.8958  -20.0117    0.0000 O   0  0
   22.3533  -20.2736    0.0000 C   0  0
   21.1373  -18.1733    0.0000 C   0  0
   21.1373  -19.5753    0.0000 C   0  0
   24.8901  -16.3434    0.0000 C   0  0
   26.1027  -15.6432    0.0000 S   0  0
   27.3145  -14.9436    0.0000 O   0  0
   25.4142  -14.4514    0.0000 N   0  0
   26.8139  -16.8745    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  5  6  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C07504
D00538
DB00909

> <Synonyms>
Zonisamide
Zonisamide (JAN/USAN/INN)
 Excegran (TN)
Zonisamide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Zonisamide

> <Canonical_Smiles>
NS(=O)(=O)Cc1noc2ccccc12

> <MMDid>
4810

> <Molecular_Formula>
C8H8N2O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.025564

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   30.2572  -15.7833    0.0000 C   0  0
   31.0718  -14.6371    0.0000 C   0  0
   28.9189  -15.3703    0.0000 C   0  0
   31.5607  -16.2779    0.0000 C   0  0
   29.4311  -16.9121    0.0000 C   0  0
   30.2341  -13.5199    0.0000 N   0  0
   32.4683  -14.6255    0.0000 O   0  0
   28.9016  -13.9681    0.0000 C   0  0
   31.5774  -17.6569    0.0000 C   0  0
   27.7611  -13.1534    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  8 10  2  0
  6  8  1  0
M  END
> <Source_Id>
C07505
DB00593

> <Synonyms>
Ethosuximide
Ethosuximide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethosuximide

> <Canonical_Smiles>
CCC1(C)CC(=O)NC1=O

> <MMDid>
4811

> <Molecular_Formula>
C7H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.078979

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   24.7933  -20.8572    0.0000 C   0  0
   23.5879  -21.5560    0.0000 C   0  0
   26.0744  -21.5443    0.0000 C   0  0
   24.7933  -19.4596    0.0000 C   0  0
   23.5936  -22.9595    0.0000 C   0  0
   22.3765  -20.8631    0.0000 C   0  0
   26.0104  -22.9478    0.0000 C   0  0
   27.2099  -20.8398    0.0000 C   0  0
   25.9928  -18.7491    0.0000 O   0  0
   23.5762  -18.7550    0.0000 O   0  0
   24.8049  -23.6581    0.0000 O   0  0
   22.3824  -23.6640    0.0000 C   0  0
   21.1654  -21.5619    0.0000 C   0  0
   27.2332  -23.6465    0.0000 C   0  0
   28.4386  -21.5210    0.0000 C   0  0
   25.9928  -17.3574    0.0000 C   0  0
   21.1595  -22.9652    0.0000 C   0  0
   28.4502  -22.9362    0.0000 C   0  0
   27.2041  -16.6586    0.0000 C   0  0
   27.2041  -15.2669    0.0000 N   0  3
   28.4210  -14.5681    0.0000 C   0  0
   25.9928  -14.5681    0.0000 C   0  0
   28.4210  -15.9657    0.0000 C   0  0
   28.4210  -13.1763    0.0000 C   0  0
   29.6324  -15.2669    0.0000 C   0  0
   25.9870  -13.1706    0.0000 C   0  0
   24.7874  -15.2727    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 12 17  2  0
 14 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  1  0
  7 11  1  0
 13 17  1  0
 15 18  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
C07506
DB00782

> <Synonyms>
Propantheline
Propantheline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Propantheline

> <Canonical_Smiles>
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C

> <MMDid>
4812

> <Molecular_Formula>
C23H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
368.223118

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   16.7934  -13.6594    0.0000 C   0  0
   15.9513  -12.5498    0.0000 C   0  0
   16.2865  -11.1930    0.0000 C   0  0
   17.5475  -10.6149    0.0000 N   0  0
   18.1992  -13.6846    0.0000 N   0  0
   18.8011  -11.2372    0.0000 C   0  0
   19.0876  -12.6059    0.0000 C   0  0
   15.2794  -10.2246    0.0000 C   0  0
   13.9374  -10.6127    0.0000 C   0  0
   13.6022  -11.9695    0.0000 C   0  0
   14.6093  -12.9376    0.0000 C   0  0
   20.4188  -13.0430    0.0000 C   0  0
   21.4630  -12.1086    0.0000 C   0  0
   21.1766  -10.7399    0.0000 C   0  0
   19.8452  -10.3028    0.0000 N   0  0
   16.1589  -14.9091    0.0000 O   0  0
   17.5692   -9.2400    0.0000 C   0  0
   18.7932   -8.5589    0.0000 C   0  0
   16.3686   -8.5213    0.0000 O   0  0
   18.7932   -7.1589    0.0000 N   0  0
   19.9884   -6.4683    0.0000 C   0  0
   19.9879   -5.0683    0.0000 C   0  0
   18.7752   -4.3687    0.0000 N   0  0
   17.5800   -5.0593    0.0000 C   0  0
   17.5805   -6.4593    0.0000 C   0  0
   18.7751   -2.9401    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  1 16  2  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 23 26  1  0
M  END
> <Source_Id>
C07508
DB00670

> <Synonyms>
Pirenzepine
Pirenzepine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pirenzepine

> <Canonical_Smiles>
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1

> <MMDid>
4813

> <Molecular_Formula>
C19H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.169525

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.1034    0.1759    0.0000 C   0  0
   -0.6138   -0.2345    0.0000 C   0  0
    0.8172   -0.2345    0.0000 N   0  0
    0.1034    1.0035    0.0000 C   0  0
   -1.3276    0.1759    0.0000 C   0  0
   -0.6138   -1.0621    0.0000 O   0  0
    1.5310    0.1759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C07509

> <Synonyms>
Diacetylmonoxime
 2,3-Butanedione monoxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diacetylmonoxime

> <Canonical_Smiles>
CC(=O)\C(=N\O)\C

> <MMDid>
4814

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   18.1490  -15.7317    0.0000 C   0  0
   19.3597  -16.4327    0.0000 N   0  3
   20.5705  -15.7317    0.0000 C   0  0
   21.7813  -16.4327    0.0000 C   0  0
   22.9921  -15.7317    0.0000 C   0  0
   24.2029  -16.4327    0.0000 C   0  0
   25.4137  -15.7317    0.0000 C   0  0
   26.6245  -16.4327    0.0000 C   0  0
   27.8353  -15.7317    0.0000 N   0  3
   29.2561  -16.4327    0.0000 C   0  0
   18.1420  -17.1265    0.0000 C   0  0
   20.5705  -17.1337    0.0000 C   0  0
   29.2561  -14.8836    0.0000 C   0  0
   26.6175  -15.0307    0.0000 C   0  0
  2  3  1  0
  7  8  1  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  2 11  1  0
  4  5  1  0
  2 12  1  0
  1  2  1  0
  9 13  1  0
  5  6  1  0
  9 14  1  0
  6  7  1  0
M  CHG  2   2   1   9   1
M  END
> <Source_Id>
C07510

> <Synonyms>
Hexamethonium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexamethonium

> <Canonical_Smiles>
C[N+](C)(C)CCCCCC[N+](C)(C)C

> <MMDid>
4815

> <Molecular_Formula>
C12H30N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
202.241996

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   26.2846  -19.0463    0.0000 C   0  0
   25.0608  -18.3412    0.0000 C   0  0
   26.2846  -20.4565    0.0000 C   0  0
   24.6064  -19.6930    0.0000 C   0  0
   23.8315  -19.0463    0.0000 C   0  0
   25.0493  -21.0625    0.0000 C   0  0
   23.8315  -20.4565    0.0000 C   0  0
   27.4732  -18.3589    0.0000 C   0  0
   27.4403  -21.1770    0.0000 C   0  0
   26.2846  -21.8565    0.0000 C   0  0
   26.2846  -17.6463    0.0000 N   0  0
   27.4735  -16.9594    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  1 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C07511
DB00657

> <Synonyms>
Mecamylamine
 Versamine
Mecamylamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mecamylamine

> <Canonical_Smiles>
CNC1(C)C2CCC(C2)C1(C)C

> <MMDid>
4816

> <Molecular_Formula>
C11H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.167399

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.0000   -0.0034    0.0000 N   0  3
   -0.7172    0.4138    0.0000 C   0  0
    0.0000   -0.8310    0.0000 C   0  0
   -0.0069    0.7931    0.0000 C   0  0
    0.7345   -0.3897    0.0000 C   0  0
   -1.4379   -0.0034    0.0000 C   0  0
   -0.7172   -1.2448    0.0000 C   0  0
    0.7103    1.2103    0.0000 C   0  0
    1.4345    0.0517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C07512

> <Synonyms>
Tetraethylammonium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetraethylammonium

> <Canonical_Smiles>
CC[N+](CC)(CC)CC

> <MMDid>
4817

> <Molecular_Formula>
C8H20N

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
130.160123

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   29.3300  -18.2000    0.0000 C   0  0
   29.3300  -19.6000    0.0000 C   0  0
   30.5200  -20.3000    0.0000 C   0  0
   31.7100  -19.6000    0.0000 C   0  0
   31.7100  -18.2000    0.0000 C   0  0
   30.5200  -17.5000    0.0000 C   0  0
   28.0700  -20.3000    0.0000 O   0  0
   26.8800  -19.6700    0.0000 C   0  0
   32.9700  -17.5000    0.0000 O   0  0
   34.1600  -18.2000    0.0000 C   0  0
   30.5200  -16.1000    0.0000 C   0  0
   29.2600  -15.4000    0.0000 O   0  0
   31.7100  -15.4000    0.0000 C   0  0
   32.9000  -16.1000    0.0000 C   0  0
   31.7100  -14.0000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C07513
DB00723

> <Synonyms>
Methoxamine
Methoxamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methoxamine

> <Canonical_Smiles>
COc1ccc(OC)c(c1)C(O)C(C)N

> <MMDid>
4818

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   27.5800  -14.2800    0.0000 C   0  0
   26.3900  -13.5800    0.0000 C   0  0
   27.5800  -15.6800    0.0000 C   0  0
   28.8400  -13.5800    0.0000 C   0  0
   25.2000  -14.2800    0.0000 C   0  0
   26.3900  -16.3800    0.0000 C   0  0
   30.0300  -14.2800    0.0000 C   0  0
   25.2000  -15.6800    0.0000 C   0  0
   31.2200  -13.5800    0.0000 C   0  0
   30.0300  -15.6800    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C07514
CPD-7659
CPD-7658
D07445

> <Synonyms>
Amphetamine
(R)-amphetamine
(S)-amphetamine
Amfetamine (INN)
 Amfetamin (TN)

> <Source>
KEGG_Compound
BioCyc
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Amphetamine

> <Canonical_Smiles>
CC(N)Cc1ccccc1

> <MMDid>
4819

> <Molecular_Formula>
C9H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.104799

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   23.0008  -15.7383    0.0000 C   0  0
   24.2141  -16.4383    0.0000 C   0  0
   21.7934  -16.4383    0.0000 F   0  0
   23.0008  -14.3384    0.0000 F   0  0
   22.9951  -17.1442    0.0000 F   0  0
   24.2083  -17.8382    0.0000 Cl  0  0
   25.4275  -15.7442    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
M  END
> <Source_Id>
C07515
D00542
DB01159
DB02330

> <Synonyms>
Halothane
Halothane (JP15/USP/INN)
 Fluothane (TN)
Halothane
2-Bromo-2-Chloro-1,1,1-Trifluoroethane

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Halothane

> <Canonical_Smiles>
FC(F)(F)C(Cl)Br

> <MMDid>
4820

> <Molecular_Formula>
C2HBrClF3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.89022491

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.2160  -16.6601    0.0000 C   0  0
   20.0090  -17.3599    0.0000 C   0  0
   22.4231  -17.3599    0.0000 O   0  0
   21.2160  -15.2606    0.0000 F   0  0
   21.2101  -18.0654    0.0000 F   0  0
   18.7903  -16.6601    0.0000 F   0  0
   20.0090  -18.7594    0.0000 Cl  0  0
   23.6359  -16.6601    0.0000 C   0  0
   24.8489  -17.3599    0.0000 F   0  0
   23.6359  -15.2606    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07516
D00543
DB00228

> <Synonyms>
Enflurane
Enflurane (JP15/USP/INN)
 Ethrane (TN)
Enflurane

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Enflurane

> <Canonical_Smiles>
FC(F)OC(F)(F)C(F)Cl

> <MMDid>
4821

> <Molecular_Formula>
C3H2ClF5O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.97143371

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   25.7016  -18.6729    0.0000 C   0  0
   24.4893  -19.3723    0.0000 C   0  0
   26.9138  -19.3723    0.0000 O   0  0
   25.7016  -17.2742    0.0000 F   0  0
   25.6957  -20.0774    0.0000 F   0  0
   23.2771  -18.6729    0.0000 Cl  0  0
   24.4952  -20.7711    0.0000 Cl  0  0
   28.1259  -18.6729    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
> <Source_Id>
C07517
D00544
DB01028

> <Synonyms>
Methoxyflurane
Methoxyflurane (USP/INN)
 Penthrane (TN)
Methoxyflurane

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methoxyflurane

> <Canonical_Smiles>
COC(F)(F)C(Cl)Cl

> <MMDid>
4822

> <Molecular_Formula>
C3H4Cl2F2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.96072682

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.3153  -17.0799    0.0000 C   0  0
   22.5284  -16.3800    0.0000 C   0  0
   20.1020  -16.3859    0.0000 F   0  0
   21.3210  -18.4797    0.0000 F   0  0
   21.3794  -15.6743    0.0000 F   0  0
   23.7357  -17.0799    0.0000 O   0  0
   22.5284  -14.9802    0.0000 Cl  0  0
   24.9488  -16.3800    0.0000 C   0  0
   26.1620  -17.0799    0.0000 F   0  0
   24.9430  -14.9802    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07518
D00545
DB00753

> <Synonyms>
Isoflurane
Isoflurane (JP15/USP/INN)
 Forane (TN)
Isoflurane

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Isoflurane

> <Canonical_Smiles>
FC(F)OC(Cl)C(F)(F)F

> <MMDid>
4823

> <Molecular_Formula>
C3H2ClF5O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.97143371

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   26.4254  -15.3300    0.0000 C   0  0
   27.6385  -14.6300    0.0000 C   0  0
   25.2121  -14.6359    0.0000 F   0  0
   26.4311  -16.7298    0.0000 F   0  0
   26.4895  -13.9243    0.0000 F   0  0
   28.8458  -15.3300    0.0000 O   0  0
   27.6385  -13.2302    0.0000 F   0  0
   30.0589  -14.6300    0.0000 C   0  0
   31.2721  -15.3300    0.0000 F   0  0
   30.0531  -13.2302    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07519
D00546
DB01189

> <Synonyms>
Desflurane
Desflurane (USP/INN)
 Suprane (TN)
Desflurane

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Desflurane

> <Canonical_Smiles>
FC(F)OC(F)C(F)(F)F

> <MMDid>
4824

> <Molecular_Formula>
C3H2F6O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.0009842

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   23.0068  -17.6046    0.0000 C   0  0
   23.0068  -15.9970    0.0000 C   0  0
   21.7955  -18.3094    0.0000 C   0  0
   24.2123  -18.3094    0.0000 O   0  0
   22.9951  -14.5993    0.0000 F   0  0
   24.3988  -15.9970    0.0000 F   0  0
   21.5973  -16.0611    0.0000 F   0  0
   20.5723  -18.9908    0.0000 F   0  0
   21.0790  -17.0865    0.0000 F   0  0
   22.4768  -19.5150    0.0000 F   0  0
   25.4238  -17.6046    0.0000 C   0  0
   26.6351  -18.3094    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C07520
D00547
DB01236

> <Synonyms>
Sevoflurane
Sevoflurane (JAN/USAN/INN)
 Ultane (TN)
Sevoflurane

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sevoflurane

> <Canonical_Smiles>
FCOC(C(F)(F)F)C(F)(F)F

> <MMDid>
4825

> <Molecular_Formula>
C4H3F7O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.0072124

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   31.3541  -17.6167    0.0000 C   0  0
   31.3541  -19.0172    0.0000 C   0  0
   30.1404  -16.9165    0.0000 C   0  0
   32.7428  -17.6167    0.0000 C   0  0
   31.3483  -16.2220    0.0000 C   0  0
   30.1404  -19.7231    0.0000 N   0  0
   32.5679  -19.7231    0.0000 O   0  0
   28.9209  -17.6167    0.0000 N   0  0
   30.1404  -15.5160    0.0000 O   0  0
   33.4314  -16.4088    0.0000 C   0  0
   33.4431  -18.8303    0.0000 C   0  0
   32.5620  -15.5220    0.0000 C   0  0
   28.9209  -19.0172    0.0000 C   0  0
   34.8318  -16.4088    0.0000 C   0  0
   27.7071  -19.7231    0.0000 S   0  0
   35.5261  -15.2009    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  2  0
 14 16  1  0
  8 13  1  0
M  END
> <Source_Id>
C07521
DB00599

> <Synonyms>
Thiopental
Thiopental

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Thiopental

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O

> <MMDid>
4826

> <Molecular_Formula>
C11H18N2O2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.108899

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   31.2994  -15.8221    0.0000 N   0  0
   32.6415  -15.4161    0.0000 C   0  0
   30.0683  -15.1128    0.0000 C   0  0
   31.2771  -17.2326    0.0000 C   0  0
   33.4329  -16.5655    0.0000 C   0  0
   28.8547  -15.8221    0.0000 C   0  0
   30.0683  -13.7114    0.0000 C   0  0
   32.6034  -17.6859    0.0000 N   0  0
   27.6411  -15.1128    0.0000 C   0  0
   28.8547  -17.2175    0.0000 C   0  0
   26.4216  -15.8221    0.0000 C   0  0
   27.6411  -17.9209    0.0000 C   0  0
   26.3575  -17.2292    0.0000 C   0  0
   32.6415  -14.0132    0.0000 C   0  0
   33.8320  -13.3260    0.0000 O   0  0
   31.4183  -13.3067    0.0000 O   0  0
   35.0337  -14.0200    0.0000 C   0  0
   36.2218  -13.3341    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
  5  8  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C07522
D00548
DB00292

> <Synonyms>
Etomidate
 1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester
Etomidate (USAN/INN)
 Amidate (TN)
Etomidate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Etomidate

> <Canonical_Smiles>
CCOC(=O)c1cncn1C(C)c2ccccc2

> <MMDid>
4827

> <Molecular_Formula>
C14H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.121178

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   24.1226  -18.3979    0.0000 C   0  0
   25.3400  -17.6989    0.0000 C   0  0
   22.9112  -17.6989    0.0000 C   0  0
   24.1226  -19.7958    0.0000 C   0  0
   26.5514  -18.3979    0.0000 C   0  0
   25.3457  -16.3010    0.0000 O   0  0
   22.9112  -16.3010    0.0000 C   0  0
   21.6996  -18.3979    0.0000 C   0  0
   25.3400  -20.5005    0.0000 C   0  0
   27.7688  -17.6989    0.0000 C   0  0
   26.5514  -19.7958    0.0000 C   0  0
   28.9804  -18.3979    0.0000 C   0  0
   27.7688  -16.3010    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 10 12  1  0
 10 13  1  0
  9 11  2  0
M  END
> <Source_Id>
C07523
D00549
DB00818
DB05893

> <Synonyms>
Propofol
 2,6-Diisopropylphenol
Propofol (JAN/USAN/INN)
 Diprivan (TN)
Propofol
propofol lingual spray

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Propofol

> <Canonical_Smiles>
CC(C)c1cccc(C(C)C)c1O

> <MMDid>
4828

> <Molecular_Formula>
C12H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.135765

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   32.8359  -18.0122    0.0000 C   0  0
   31.9932  -16.9018    0.0000 C   0  0
   32.3286  -15.5440    0.0000 C   0  0
   33.5906  -14.9654    0.0000 N   0  0
   34.2428  -17.9675    0.0000 N   0  0
   34.8451  -15.5882    0.0000 C   0  0
   35.1318  -16.9579    0.0000 C   0  0
   31.3208  -14.5749    0.0000 C   0  0
   29.9778  -14.9632    0.0000 C   0  0
   29.6423  -16.3211    0.0000 C   0  0
   30.6502  -17.2899    0.0000 C   0  0
   28.2765  -16.7158    0.0000 Cl  0  0
   32.2009  -19.2629    0.0000 C   0  0
   30.7983  -19.2629    0.0000 C   0  0
   30.0977  -20.4763    0.0000 C   0  0
   30.7983  -21.6896    0.0000 C   0  0
   32.2009  -21.6896    0.0000 C   0  0
   32.9015  -20.4763    0.0000 C   0  0
   34.3134  -20.4764    0.0000 F   0  0
   35.8252  -14.5876    0.0000 C   0  0
   35.1763  -13.3463    0.0000 N   0  0
   33.7952  -13.5799    0.0000 C   0  0
   32.8136  -12.6182    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
  4 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C07524
D00550
DB00683

> <Synonyms>
Midazolam
Midazolam (JAN/INN)
 Dormicum (TN)
Midazolam

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Midazolam

> <Canonical_Smiles>
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12

> <MMDid>
4829

> <Molecular_Formula>
C18H13ClFN3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.07820291

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   26.8789  -17.0046    0.0000 C   0  0
   25.6677  -17.7093    0.0000 C   0  0
   28.2766  -16.9929    0.0000 C   0  0
   26.1627  -15.7991    0.0000 C   0  0
   27.5720  -18.2160    0.0000 N   0  0
   24.4506  -17.0105    0.0000 C   0  0
   25.6677  -19.1070    0.0000 C   0  0
   28.9638  -15.7758    0.0000 C   0  0
   28.9871  -18.2043    0.0000 O   0  0
   26.8556  -14.5820    0.0000 C   0  0
   26.8789  -19.4272    0.0000 C   0  0
   23.2392  -17.7093    0.0000 C   0  0
   24.4622  -15.6128    0.0000 Cl  0  0
   24.4563  -19.8116    0.0000 C   0  0
   28.2533  -14.5646    0.0000 C   0  0
   23.2392  -19.1070    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 12 16  2  0
 10 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C07525
DB01221

> <Synonyms>
Ketamine
Ketamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ketamine

> <Canonical_Smiles>
CNC1(CCCCC1=O)c2ccccc2Cl

> <MMDid>
4830

> <Molecular_Formula>
C13H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.09204171

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   25.5212  -17.9670    0.0000 C   0  0
   26.7355  -18.6618    0.0000 C   0  0
   25.5212  -16.5600    0.0000 C   0  0
   24.3067  -18.6677    0.0000 C   0  0
   27.9499  -17.9670    0.0000 O   0  0
   26.7355  -20.0689    0.0000 O   0  0
   24.3067  -15.8535    0.0000 C   0  0
   23.0981  -17.9728    0.0000 C   0  0
   29.1642  -18.6560    0.0000 C   0  0
   23.0923  -16.5600    0.0000 C   0  0
   30.3785  -17.9611    0.0000 C   0  0
   21.8721  -15.8594    0.0000 N   0  0
   31.5930  -18.6501    0.0000 N   0  0
   20.6695  -16.5600    0.0000 C   0  0
   32.7956  -17.9494    0.0000 C   0  0
   31.5930  -20.0513    0.0000 C   0  0
   19.4610  -15.8594    0.0000 C   0  0
   18.2524  -16.5600    0.0000 C   0  0
   17.0497  -15.8594    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
  8 10  2  0
M  END
> <Source_Id>
C07526
D00551

> <Synonyms>
Tetracaine
 Amethocaine
Tetracaine (USP/INN)
 Amethocaine
 Amethocaine (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tetracaine

> <Canonical_Smiles>
CCCCNc1ccc(cc1)C(=O)OCCN(C)C

> <MMDid>
4831

> <Molecular_Formula>
C15H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.183778

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   20.6329  -17.3424    0.0000 C   0  0
   21.8450  -18.0357    0.0000 C   0  0
   20.6329  -15.9380    0.0000 C   0  0
   19.4209  -18.0416    0.0000 C   0  0
   23.0569  -17.3424    0.0000 O   0  0
   21.8450  -19.4401    0.0000 O   0  0
   19.4209  -15.2330    0.0000 C   0  0
   18.2148  -17.3481    0.0000 C   0  0
   24.2688  -18.0299    0.0000 C   0  0
   18.2089  -15.9380    0.0000 C   0  0
   25.4808  -17.3365    0.0000 C   0  0
   16.9911  -15.2388    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
  8 10  2  0
M  END
> <Source_Id>
C07527
HMDB04992
D00552
DB01086

> <Synonyms>
Benzocaine
 Ethyl aminobenzoate
Benzocaine
Ethyl aminobenzoate (JP15)
 Benzocaine (USP/INN)
 Parathesin (TN)
Benzocaine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Benzocaine

> <Canonical_Smiles>
CCOC(=O)c1ccc(N)cc1

> <MMDid>
4832

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   23.8447  -18.7305    0.0000 C   0  0
   25.0770  -19.4430    0.0000 N   0  0
   22.6183  -19.4487    0.0000 C   0  0
   23.8447  -17.3112    0.0000 C   0  0
   26.3033  -18.7245    0.0000 C   0  0
   21.3918  -18.7305    0.0000 C   0  0
   22.6241  -20.8620    0.0000 C   0  0
   22.6183  -16.6046    0.0000 C   0  0
   25.0653  -16.6046    0.0000 C   0  0
   27.5298  -19.4430    0.0000 C   0  0
   26.2916  -17.6499    0.0000 O   0  0
   21.3918  -17.3112    0.0000 C   0  0
   27.5182  -20.8678    0.0000 N   0  0
   28.7621  -18.7421    0.0000 C   0  0
   28.7445  -21.5862    0.0000 C   0  0
   26.2976  -21.5512    0.0000 C   0  0
   29.9885  -19.4604    0.0000 C   0  0
   29.9768  -20.8795    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  8 12  1  0
 17 18  1  0
M  END
> <Source_Id>
C07528
DB00961

> <Synonyms>
Mepivacaine
Mepivacaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mepivacaine

> <Canonical_Smiles>
CN1CCCCC1C(=O)Nc2c(C)cccc2C

> <MMDid>
4833

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   27.5705  -18.7193    0.0000 C   0  0
   27.5588  -20.1460    0.0000 N   0  0
   26.3417  -17.9972    0.0000 C   0  0
   28.8050  -18.0088    0.0000 C   0  0
   28.7876  -20.8622    0.0000 C   0  0
   26.3360  -20.8215    0.0000 C   0  0
   25.1188  -18.7193    0.0000 N   0  0
   26.3301  -16.9197    0.0000 O   0  0
   30.0338  -18.7367    0.0000 C   0  0
   30.0280  -20.1577    0.0000 C   0  0
   25.1362  -20.1168    0.0000 C   0  0
   23.8843  -18.0029    0.0000 C   0  0
   23.9191  -20.8040    0.0000 C   0  0
   22.6556  -18.7250    0.0000 C   0  0
   23.8843  -16.5819    0.0000 C   0  0
   23.9075  -22.2016    0.0000 C   0  0
   21.4209  -18.0029    0.0000 C   0  0
   22.7136  -20.0937    0.0000 C   0  0
   22.6556  -15.8774    0.0000 C   0  0
   25.1072  -15.8774    0.0000 C   0  0
   21.4209  -16.5819    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  2  0
  9 10  1  0
 19 21  1  0
M  END
> <Source_Id>
C07529
DB00297

> <Synonyms>
Bupivacaine
 Marcaine
Bupivacaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bupivacaine

> <Canonical_Smiles>
CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C

> <MMDid>
4834

> <Molecular_Formula>
C18H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.220163

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   18.6827  -16.7185    0.0000 C   0  0
   19.9172  -17.4323    0.0000 N   0  0
   17.4542  -17.4381    0.0000 C   0  0
   18.6827  -15.2969    0.0000 C   0  0
   21.1458  -16.7126    0.0000 C   0  0
   16.2255  -16.7185    0.0000 C   0  0
   17.4600  -18.8539    0.0000 C   0  0
   17.4542  -14.5889    0.0000 C   0  0
   19.9055  -14.5889    0.0000 C   0  0
   22.3745  -17.4323    0.0000 C   0  0
   21.1342  -15.6362    0.0000 O   0  0
   16.2255  -15.2969    0.0000 C   0  0
   23.6090  -16.7126    0.0000 N   0  0
   22.3685  -18.8248    0.0000 C   0  0
   24.8435  -17.4323    0.0000 C   0  0
   23.6090  -15.2969    0.0000 C   0  0
   23.5739  -19.5209    0.0000 C   0  0
   26.0603  -16.7126    0.0000 C   0  0
   24.8435  -14.5831    0.0000 C   0  0
   27.2771  -17.3972    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
 10 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
  8 12  1  0
M  END
> <Source_Id>
C07530

> <Synonyms>
Etidocaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Etidocaine

> <Canonical_Smiles>
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C

> <MMDid>
4835

> <Molecular_Formula>
C17H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.220163

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   19.9828  -18.3051    0.0000 C   0  0
   21.2173  -19.0214    0.0000 N   0  0
   18.7484  -19.0272    0.0000 C   0  0
   19.9828  -16.8786    0.0000 C   0  0
   22.4459  -18.2935    0.0000 C   0  0
   17.5198  -18.3051    0.0000 C   0  0
   18.7601  -20.4420    0.0000 C   0  0
   18.7484  -16.1683    0.0000 C   0  0
   23.6686  -19.0214    0.0000 C   0  0
   22.5042  -17.2164    0.0000 O   0  0
   17.5198  -16.8786    0.0000 C   0  0
   24.9029  -18.2935    0.0000 N   0  0
   23.6628  -20.4130    0.0000 C   0  0
   26.1432  -19.0214    0.0000 C   0  0
   27.3601  -18.2935    0.0000 C   0  0
   28.5770  -18.9806    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  8 11  1  0
M  END
> <Source_Id>
C07531
DB00750

> <Synonyms>
Prilocaine
Prilocaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Prilocaine

> <Canonical_Smiles>
CCCNC(C)C(=O)Nc1ccccc1C

> <MMDid>
4836

> <Molecular_Formula>
C13H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.157563

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   27.6033  -19.4555    0.0000 C   0  0  2  0  0  0
   27.5683  -20.8366    0.0000 N   0  0
   26.3734  -18.7385    0.0000 C   0  0
   28.8386  -18.7560    0.0000 C   0  0
   28.8213  -21.6060    0.0000 C   0  0
   26.3675  -21.5651    0.0000 C   0  0
   25.1496  -19.4555    0.0000 N   0  0
   26.3618  -17.6603    0.0000 O   0  0
   30.0684  -19.4729    0.0000 C   0  0
   30.1327  -20.8950    0.0000 C   0  0
   23.9140  -18.6044    0.0000 C   0  0
   22.6843  -19.3212    0.0000 C   0  0
   23.9140  -17.1824    0.0000 C   0  0
   21.4488  -18.6044    0.0000 C   0  0
   22.6958  -20.6443    0.0000 C   0  0
   22.6843  -16.4713    0.0000 C   0  0
   25.1380  -16.4713    0.0000 C   0  0
   21.4488  -17.1824    0.0000 C   0  0
   26.3735  -22.9599    0.0000 C   0  0
   25.1764  -23.6580    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
  9 10  1  0
 16 18  1  0
  6 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C07532

> <Synonyms>
Ropivacaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ropivacaine

> <Canonical_Smiles>
CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C

> <MMDid>
4837

> <Molecular_Formula>
C17H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.204513

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   20.6350  -18.3110    0.0000 C   0  0
   20.6407  -19.7211    0.0000 C   0  0
   19.4172  -17.6118    0.0000 C   0  0
   21.8411  -17.6061    0.0000 O   0  0
   19.4230  -20.4203    0.0000 C   0  0
   18.2168  -18.3168    0.0000 C   0  0
   23.0530  -18.3053    0.0000 C   0  0
   18.2111  -19.7211    0.0000 C   0  0
   24.2591  -17.6002    0.0000 C   0  0  2  0  0  0
   16.9933  -20.4144    0.0000 O   0  0
   25.4769  -18.2936    0.0000 C   0  0
   24.2591  -16.2018    0.0000 O   0  0
   26.6887  -17.5885    0.0000 N   0  0
   27.8948  -18.2877    0.0000 C   0  0
   29.1010  -17.5828    0.0000 C   0  0
   27.8948  -19.6861    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6  8  2  0
M  END
> <Source_Id>
C07533

> <Synonyms>
Prenalterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prenalterol

> <Canonical_Smiles>
CC(C)NC[C@H](O)COc1ccc(O)cc1

> <MMDid>
4838

> <Molecular_Formula>
C12H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.136494

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   23.6148  -17.2960    0.0000 C   0  0  2  0  0  0
   23.6031  -15.9647    0.0000 C   0  0  1  0  0  0
   22.4587  -17.9909    0.0000 C   0  0  1  0  0  0
   25.9328  -17.2726    0.0000 C   0  0
   24.7534  -15.2815    0.0000 C   0  0  1  0  0  0
   22.4295  -15.3048    0.0000 C   0  0
   23.5565  -14.6158    0.0000 C   0  0
   21.2967  -17.3310    0.0000 C   0  0  2  0  0  0
   22.4878  -19.3338    0.0000 C   0  0
   25.9153  -15.9356    0.0000 C   0  0
   25.8044  -14.6158    0.0000 C   0  0
   21.2791  -15.9938    0.0000 C   0  0
   20.1405  -18.0258    0.0000 C   0  0
   21.3318  -20.0345    0.0000 C   0  0
   26.8612  -13.9444    0.0000 C   0  0
   20.1582  -19.3687    0.0000 C   0  0
   18.9495  -17.3718    0.0000 C   0  0
   19.0079  -20.0811    0.0000 C   0  0
   17.7876  -18.0725    0.0000 C   0  0
   17.8167  -19.4331    0.0000 C   0  0
   16.6607  -20.1337    0.0000 O   0  0
   24.7534  -13.6015    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  3  0
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  5 10  1  0
  8 12  1  1
 14 16  1  0
 19 20  1  0
  5 22  1  1
M  END
> <Source_Id>
C07534
HMDB01926
LMST02010036
DB00977

> <Synonyms>
Ethynyl estradiol
 17alpha-Ethinyl estradiol
 Ethinyl estradiol
 Ethinylestradiol
17a-Ethynylestradiol
LMST02010036
Ethinyl Estradiol

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Ethynyl estradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
4839

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
   24.0100  -18.1300    0.0000 C   0  0
   25.2000  -17.4300    0.0000 C   0  0
   22.8200  -17.4300    0.0000 C   0  0
   24.0100  -19.5300    0.0000 C   0  0
   25.2000  -16.0300    0.0000 C   0  0
   26.4600  -18.1300    0.0000 C   0  0
   21.6300  -18.1300    0.0000 C   0  0
   22.8200  -16.0300    0.0000 C   0  0
   22.8200  -20.2300    0.0000 C   0  0
   25.2000  -20.2300    0.0000 C   0  0
   24.0100  -15.3300    0.0000 C   0  0
   26.4600  -15.3300    0.0000 C   0  0
   26.4600  -19.5300    0.0000 C   0  0
   27.6500  -17.4300    0.0000 C   0  0
   21.6300  -19.5300    0.0000 C   0  0
   20.3700  -17.4300    0.0000 C   0  0
   27.6500  -16.0300    0.0000 C   0  0
   20.4400  -20.2300    0.0000 C   0  0
   19.1800  -18.1300    0.0000 C   0  0
   19.1800  -19.5300    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
M  END
> <Source_Id>
C07535
C07535

> <Synonyms>
Benzpyrene
 Benzo[a]pyrene
Benzpyrene

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzpyrene

> <Canonical_Smiles>
c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45

> <MMDid>
4840

> <Molecular_Formula>
C20H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.0939

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   20.9187  -17.4474    0.0000 C   0  0
   20.9187  -18.8579    0.0000 C   0  0
   19.7006  -16.7423    0.0000 C   0  0
   22.4050  -17.4533    0.0000 C   0  0
   20.9071  -16.0952    0.0000 C   0  0
   19.7006  -19.5633    0.0000 N   0  0
   22.1311  -19.5633    0.0000 O   0  0
   18.4767  -17.4474    0.0000 N   0  0
   19.7006  -15.3377    0.0000 O   0  0
   23.1103  -16.4509    0.0000 C   0  0
   22.1195  -15.3841    0.0000 C   0  0
   18.4767  -18.8579    0.0000 C   0  0
   24.5440  -16.4566    0.0000 C   0  0
   17.2525  -19.5633    0.0000 O   0  0
   25.2493  -17.6748    0.0000 C   0  0
   25.2493  -15.2385    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  8 12  2  0
M  END
> <Source_Id>
C07536

> <Synonyms>
Amobarbital

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amobarbital

> <Canonical_Smiles>
CCC1(CCC(C)C)C(=O)NC(=NC1=O)O

> <MMDid>
4841

> <Molecular_Formula>
C11H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.131743

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   28.5970  -16.3075    0.0000 C   0  0  2  0  0  0
   28.5970  -14.9828    0.0000 C   0  0
   29.7821  -17.0045    0.0000 C   0  0  2  0  0  0
   27.4815  -16.9349    0.0000 C   0  0  1  0  0  0
   29.7821  -15.6801    0.0000 C   0  0
   27.4815  -14.3554    0.0000 C   0  0
   29.7821  -14.3554    0.0000 C   0  0
   30.8976  -16.3075    0.0000 C   0  0  1  0  0  0
   29.7821  -18.2594    0.0000 C   0  0
   26.1570  -15.6102    0.0000 O   0  0
   27.4815  -18.2594    0.0000 C   0  0  2  0  0  0
   32.0129  -15.6801    0.0000 C   0  0
   27.4815  -13.0309    0.0000 C   0  0
   30.8976  -15.0525    0.0000 C   0  0
   29.7821  -13.0309    0.0000 C   0  0
   32.0129  -17.0045    0.0000 N   0  0
   28.5970  -18.9565    0.0000 C   0  0
   26.3662  -18.9565    0.0000 O   0  0
   28.6667  -12.4035    0.0000 C   0  0
   26.3662  -12.4035    0.0000 O   0  0
   25.1810  -13.0309    0.0000 C   0  0
   33.4125  -17.0045    0.0000 C   0  0
   24.0106  -12.2963    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
 20 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 16 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C07537
DB01466

> <Synonyms>
Ethylmorphine
Ethylmorphine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethylmorphine

> <Canonical_Smiles>
CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C

> <MMDid>
4842

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -1.7862   -0.2103    0.0000 C   0  0
   -1.0690    0.2069    0.0000 C   0  0
   -1.7862   -1.0379    0.0000 C   0  0
   -2.5035    0.2069    0.0000 C   0  0
   -0.3552   -0.2069    0.0000 C   0  0
   -2.5035   -1.4517    0.0000 C   0  0
   -3.2241   -0.2103    0.0000 C   0  0
    0.3621    0.2069    0.0000 N   0  0
   -0.3517   -1.0310    0.0000 C   0  0
   -3.2241   -1.0379    0.0000 C   0  0
    1.0759   -0.2034    0.0000 C   0  0
    0.3586    1.0345    0.0000 C   0  0
    1.7897    0.2103    0.0000 C   0  0
    2.5035   -0.2034    0.0000 C   0  0
    1.7862    1.0345    0.0000 C   0  0
    3.2172    0.2103    0.0000 C   0  0
    2.5000    1.4483    0.0000 C   0  0
    3.2138    1.0345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 10  2  0
 17 18  1  0
M  END
> <Source_Id>
C07538
D07514
DB00865

> <Synonyms>
Benzphetamine
 Benzfetamine
Benzfetamine (INN)
 Benzphetamine
Benzphetamine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Benzphetamine

> <Canonical_Smiles>
CC(Cc1ccccc1)N(C)Cc2ccccc2

> <MMDid>
4843

> <Molecular_Formula>
C17H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.167399

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   25.0622  -25.6957    0.0000 C   0  0
   25.0622  -27.0961    0.0000 C   0  0
   26.2749  -27.7963    0.0000 C   0  0
   27.4878  -27.0961    0.0000 C   0  0
   27.4878  -25.6957    0.0000 C   0  0
   26.2749  -24.9955    0.0000 C   0  0
   28.7192  -24.9845    0.0000 N   0  0
   28.7192  -23.5841    0.0000 N   0  0
   30.0511  -25.4172    0.0000 C   0  0
   30.8743  -24.2843    0.0000 C   0  0
   30.0511  -23.1513    0.0000 C   0  0
   27.5812  -22.7571    0.0000 C   0  0
   30.4750  -21.8460    0.0000 C   0  0
   30.4816  -26.7424    0.0000 O   0  0
   32.2743  -24.2843    0.0000 N   0  0
   32.9697  -23.0797    0.0000 C   0  0
   32.9792  -25.5053    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  8 11  1  0
  8 12  1  0
 11 13  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C07539
D00556
DB01424

> <Synonyms>
Aminopyrine
 4-Dimethylaminoantipyrine
Aminopyrine (JAN)
 Aminophenazone (INN)
Aminophenazone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Aminopyrine

> <Canonical_Smiles>
CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2

> <MMDid>
4844

> <Molecular_Formula>
C13H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.137162

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
   -0.5241   -0.5828    0.0000 C   0  0
   -0.5241    0.2138    0.0000 C   0  0
    0.1621   -0.9793    0.0000 C   0  0
   -1.2138   -0.9793    0.0000 C   0  0
    0.1655    0.6034    0.0000 C   0  0  2  0  0  0
   -1.2103    0.6069    0.0000 C   0  0
    0.8448   -0.5897    0.0000 C   0  0
    0.1621   -1.7759    0.0000 C   0  0
   -1.2138   -1.7759    0.0000 N   0  0
   -1.9035   -0.5828    0.0000 C   0  0
    0.8517    0.2103    0.0000 C   0  0  1  0  0  0
    0.1655    1.4000    0.0000 C   0  0
   -1.9035    0.2138    0.0000 C   0  0
    1.5345    0.6034    0.0000 N   0  0
    0.8517    1.7931    0.0000 C   0  0
    1.5345    1.4000    0.0000 C   0  0
    2.2276    0.2103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 15 16  1  0
M  END
> <Source_Id>
C07540

> <Synonyms>
6-Methylergoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methylergoline

> <Canonical_Smiles>
CN1CCC[C@H]2[C@H]1Cc3c[nH]c4cccc2c34

> <MMDid>
4845

> <Molecular_Formula>
C15H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.146998

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   -0.6586   -1.0138    0.0000 C   0  0
   -0.6586   -0.2138    0.0000 C   0  0
    0.0310   -1.4138    0.0000 C   0  0
   -1.3517   -1.4138    0.0000 C   0  0
    0.0345    0.1759    0.0000 C   0  0
   -1.3483    0.1793    0.0000 C   0  0
    0.7207   -1.0207    0.0000 C   0  0
    0.0310   -2.2138    0.0000 C   0  0
   -1.3517   -2.2138    0.0000 N   0  0
   -2.0414   -1.0138    0.0000 C   0  0
    0.7276   -0.2172    0.0000 C   0  0  1  0  0  0
    0.0345    0.9759    0.0000 C   0  0
   -2.0414   -0.2138    0.0000 C   0  0
    1.4138    0.1759    0.0000 N   0  0
    0.7276    1.3724    0.0000 C   0  0
    1.4138    0.9759    0.0000 C   0  0
    2.1069   -0.2172    0.0000 C   0  0
    0.7310    2.1724    0.0000 C   0  0
    1.4207    2.5690    0.0000 O   0  0
    0.0414    2.5724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 15 16  1  0
M  END
> <Source_Id>
C07541

> <Synonyms>
Lysergic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lysergic acid

> <Canonical_Smiles>
CN1CC(C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)O

> <MMDid>
4846

> <Molecular_Formula>
C16H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.121178

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   23.9020  -22.1070    0.0000 C   0  0
   23.9020  -20.7396    0.0000 C   0  0
   25.0765  -22.7789    0.0000 C   0  0
   22.7158  -22.7789    0.0000 C   0  0
   25.0825  -20.0675    0.0000 C   0  0
   22.7217  -20.0618    0.0000 C   0  0
   26.2511  -22.1187    0.0000 C   0  0
   25.0765  -24.1462    0.0000 C   0  0
   22.7158  -24.1462    0.0000 N   0  0
   21.5413  -22.1070    0.0000 C   0  0
   26.2628  -20.7454    0.0000 C   0  0  1  0  0  0
   25.0825  -18.7061    0.0000 C   0  0
   21.5413  -20.7396    0.0000 C   0  0
   27.4315  -20.0675    0.0000 N   0  0
   26.2628  -18.0283    0.0000 C   0  0  2  0  0  0
   27.4315  -18.7061    0.0000 C   0  0
   28.6177  -20.7454    0.0000 C   0  0
   26.2687  -16.6726    0.0000 C   0  0
   27.4490  -15.9948    0.0000 N   0  0
   25.0882  -15.9888    0.0000 O   0  0
   27.4432  -14.6391    0.0000 C   0  0
   28.6118  -16.6609    0.0000 C   0  0
   28.6060  -13.9729    0.0000 C   0  0
   29.7863  -15.9888    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  1
 18 19  1  0
 18 20  2  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 15 16  1  0
M  END
> <Source_Id>
C07542
DB04829

> <Synonyms>
Lysergic acid diethylamide
 LSD
 Lysergide
Lysergic Acid Diethylamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lysergic acid diethylamide

> <Canonical_Smiles>
CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34

> <MMDid>
4847

> <Molecular_Formula>
C20H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.199762

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    5.4305  -10.1233    0.0000 C   0  0
    5.4305  -11.4895    0.0000 C   0  0
    6.6165   -9.4403    0.0000 C   0  0
    7.7956  -10.1233    0.0000 C   0  0
   10.1559  -11.4996    0.0000 C   0  0
    8.9817   -9.4453    0.0000 C   0  0
   10.1561  -10.1362    0.0000 C   0  0  2  0  0  0
   11.3416   -9.4645    0.0000 N   0  0
   10.1785   -7.4112    0.0000 C   0  0  1  0  0  0
    8.9928   -8.0826    0.0000 C   0  0
    7.7898  -11.4895    0.0000 C   0  0
    6.6132  -12.1667    0.0000 C   0  0
    6.6116  -13.5243    0.0000 N   0  0
    8.9630  -13.5272    0.0000 C   0  0
    8.9646  -12.1697    0.0000 C   0  0
   10.1896   -6.0450    0.0000 C   0  0
   11.3783   -5.3717    0.0000 N   0  0
    9.0122   -5.3522    0.0000 O   0  0
   12.5557   -6.0644    0.0000 C   0  0  2  0  0  0
   13.7445   -5.3911    0.0000 C   0  0
   12.5191  -10.1574    0.0000 C   0  0
   12.5446   -7.4306    0.0000 C   0  0
   11.3559   -8.1039    0.0000 C   0  0
   14.9323   -6.0902    0.0000 O   0  0
 16 17  1  0
  4  3  2  0
 16 18  2  0
  3  1  1  0
 17 19  1  0
 19 20  1  0
  6  7  1  0
  8 21  1  0
  7  8  1  0
 19 22  1  6
  8 23  1  0
 23  9  1  0
  9 10  1  0
 10  6  2  0
  4 11  1  0
 15  5  1  0
  7  5  1  6
  6  4  1  0
 11 12  2  0
 12 13  1  0
 14 15  2  0
 15 11  1  0
 13 14  1  0
  1  2  2  0
  9 16  1  1
  2 12  1  0
 20 24  1  0
M  END
> <Source_Id>
C07543
DB01253

> <Synonyms>
Ergonovine
 Ergometrine
Ergonovine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ergonovine

> <Canonical_Smiles>
C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34

> <MMDid>
4848

> <Molecular_Formula>
C19H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.179027

$$$$

  SciTegic01210910582D

 43 50  0  0  1  0            999 V2000
   25.0835  -16.7656    0.0000 C   0  0
   25.0835  -18.0923    0.0000 C   0  0
   26.2324  -18.7556    0.0000 C   0  0
   27.3814  -18.0923    0.0000 C   0  0
   27.3814  -16.7656    0.0000 C   0  0
   26.2324  -16.1022    0.0000 C   0  0
   23.9345  -16.1022    0.0000 C   0  0
   22.7855  -16.7656    0.0000 C   0  0
   22.7855  -18.0923    0.0000 C   0  0
   23.9345  -18.7556    0.0000 C   0  0
   23.9345  -20.0821    0.0000 N   0  0
   26.2324  -20.0821    0.0000 C   0  0
   28.5303  -16.1022    0.0000 N   0  0
   28.5303  -14.7755    0.0000 C   0  0
   27.3813  -14.1122    0.0000 C   0  0  1  0  0  0
   26.2324  -14.7755    0.0000 C   0  0
   29.6813  -16.7666    0.0000 C   0  0
   27.3813  -12.7856    0.0000 C   0  0
   26.2503  -12.1325    0.0000 O   0  0
   29.0125  -12.1119    0.0000 N   0  0
   30.6188  -12.7711    0.0000 C   0  0  2  0  0  0
   31.7394  -12.1239    0.0000 O   0  0
   32.8708  -12.7771    0.0000 C   0  0  2  0  0  0
   32.8708  -14.1038    0.0000 N   0  0
   30.6188  -14.0978    0.0000 C   0  0
   34.0197  -14.7672    0.0000 C   0  0  2  0  0  0
   35.1686  -14.1038    0.0000 C   0  0
   35.1686  -12.7771    0.0000 N   0  0
   34.0197  -12.1138    0.0000 C   0  0
   36.3195  -14.7683    0.0000 O   0  0
   36.3123  -12.1169    0.0000 C   0  0
   36.3123  -10.7902    0.0000 C   0  0
   34.0198  -10.7955    0.0000 C   0  0
   29.6576  -15.0567    0.0000 O   0  0
   30.6188  -11.4443    0.0000 C   0  0
   34.0196  -16.1021    0.0000 C   0  0
   35.1828  -16.7739    0.0000 C   0  0
   35.1825  -18.0922    0.0000 C   0  0
   36.3314  -18.7558    0.0000 C   0  0
   37.4805  -18.0927    0.0000 C   0  0
   37.4808  -16.7744    0.0000 C   0  0
   36.3319  -16.1108    0.0000 C   0  0
   32.8708  -11.4504    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
 10 11  1  0
  3 12  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 16  2  0
 13 17  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 15 18  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 24  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 29  1  0
 27 30  2  0
 28 31  1  0
 31 32  1  0
 29 33  1  0
 33 32  1  0
 25 34  2  0
 21 35  1  1
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 37 42  1  0
 26 36  1  6
 23 43  1  6
M  END
> <Source_Id>
C07544

> <Synonyms>
Ergotamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergotamine

> <Canonical_Smiles>
CN1C[C@@H](C=C2C1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)C7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O

> <MMDid>
4849

> <Molecular_Formula>
C33H35N5O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.26382

$$$$

  SciTegic01210910582D

 42 48  0  0  0  0            999 V2000
    1.8310    1.1862    0.0000 C   0  0
    1.8276    0.4138    0.0000 N   0  0
    2.5035    1.5724    0.0000 C   0  0  1  0  0  0
    1.1586    1.5724    0.0000 O   0  0
    1.8276    1.9621    0.0000 O   0  0
    2.4966    0.0241    0.0000 C   0  0
    0.4862    0.4103    0.0000 C   0  0
    3.1793    1.1828    0.0000 N   0  0
    2.5035    2.3483    0.0000 C   0  0
    0.4862    1.1862    0.0000 C   0  0
    3.1759    0.4069    0.0000 C   0  0
    2.4931   -0.7517    0.0000 C   0  0
   -0.0690   -0.1414    0.0000 O   0  0
    3.8483    1.5655    0.0000 C   0  0
    3.8517    2.3448    0.0000 C   0  0
   -0.5000    1.6172    0.0000 N   0  0
    0.4828    2.0172    0.0000 C   0  0
    3.8483    0.0172    0.0000 O   0  0
    1.8172   -1.1379    0.0000 C   0  0
   -1.3862    1.1966    0.0000 C   0  0
    1.1966    2.4345    0.0000 C   0  0
   -0.2414    2.4276    0.0000 C   0  0
    1.8138   -1.9138    0.0000 C   0  0
    1.1517   -0.7448    0.0000 C   0  0
   -1.3862    0.4172    0.0000 C   0  0  2  0  0  0
   -2.0552    1.5828    0.0000 O   0  0
   -2.0586    0.0345    0.0000 C   0  0
   -0.7138    0.0345    0.0000 C   0  0
   -2.0586   -0.7448    0.0000 C   0  0
   -0.7138   -0.7448    0.0000 N   0  0
   -2.7345   -1.1310    0.0000 C   0  0
   -1.3862   -1.1345    0.0000 C   0  0  2  0  0  0
   -0.0379   -1.1345    0.0000 C   0  0
   -2.7345   -1.9138    0.0000 C   0  0
   -3.4069   -0.7414    0.0000 C   0  0
   -1.3931   -1.9207    0.0000 C   0  0
   -2.0621   -2.3000    0.0000 C   0  0
   -3.4103   -2.3000    0.0000 C   0  0
   -4.0828   -1.1310    0.0000 C   0  0
   -2.0621   -3.0793    0.0000 C   0  0
   -3.4103   -3.0793    0.0000 N   0  0
   -4.0828   -1.9138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 19 24  1  0
 25 20  1  1
 20 26  2  0
 25 27  1  0
 25 28  1  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 37 40  2  0
 38 41  1  0
 38 42  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 30 32  1  0
 36 37  1  0
 39 42  2  0
 40 41  1  0
M  END
> <Source_Id>
C07545

> <Synonyms>
alpha-Ergocryptine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Ergocryptine

> <Canonical_Smiles>
CC(C)CC1N2C(=O)C(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(OC2(O)[C@@H]7CCCN7C1=O)C(C)C

> <MMDid>
4850

> <Molecular_Formula>
C32H41N5O5

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.31077

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   32.7756  -17.0682    0.0000 N   0  3
   31.5918  -16.3801    0.0000 C   0  0
   30.4079  -17.0682    0.0000 C   0  0
   29.2241  -16.3801    0.0000 O   0  0
   28.0403  -17.0682    0.0000 C   0  0
   26.8565  -16.3801    0.0000 C   0  0
   28.0403  -18.4329    0.0000 O   0  0
   25.6435  -17.0799    0.0000 C   0  0
   24.4597  -16.3918    0.0000 C   0  0
   23.2759  -17.0799    0.0000 O   0  0
   24.4597  -15.0271    0.0000 O   0  0
   22.0921  -16.3918    0.0000 C   0  0
   20.9082  -17.0799    0.0000 C   0  0
   19.7244  -16.3918    0.0000 N   0  3
   18.5120  -15.6918    0.0000 C   0  0
   33.9880  -17.7682    0.0000 C   0  0
   20.4351  -15.1648    0.0000 C   0  0
   19.0317  -17.5876    0.0000 C   0  0
   32.0649  -18.2952    0.0000 C   0  0
   33.4683  -15.8724    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
 14 17  1  0
 14 18  1  0
  1 19  1  0
  1 20  1  0
M  CHG  2   1   1  14   1
M  END
> <Source_Id>
C07546
DB00202

> <Synonyms>
Succinylcholine
 Suxamethonium
Succinylcholine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Succinylcholine

> <Canonical_Smiles>
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <MMDid>
4851

> <Molecular_Formula>
C14H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
290.221656

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   39.3400   -9.5900    0.0000 C   0  0
   38.2200  -10.2900    0.0000 C   0  0  2  0  0  0
   39.3400   -8.2600    0.0000 C   0  0
   40.5300  -10.2900    0.0000 C   0  0
   37.0300   -9.5900    0.0000 N   0  3
   38.2200  -11.6200    0.0000 C   0  0
   40.5300   -7.5600    0.0000 C   0  0
   38.1500   -7.5600    0.0000 C   0  0
   41.7200   -9.5900    0.0000 C   0  0
   37.0300   -8.2600    0.0000 C   0  0
   35.9100   -8.9600    0.0000 C   0  0
   37.0300  -12.6700    0.0000 C   0  0
   41.7200   -8.2600    0.0000 C   0  0
   42.8400  -10.2900    0.0000 O   0  0
   35.9100  -12.0400    0.0000 C   0  0
   37.0300  -14.0000    0.0000 C   0  0
   42.8400   -7.5600    0.0000 O   0  0
   34.7200  -12.6700    0.0000 C   0  0
   35.9800  -14.7000    0.0000 C   0  0
   43.9600   -8.2600    0.0000 C   0  0
   34.7200  -14.0000    0.0000 C   0  0
   33.5300  -14.7000    0.0000 O   0  0
   35.9100  -10.2900    0.0000 C   0  0
   40.5300  -11.6200    0.0000 O   0  0
   41.9300  -17.1500    0.0000 N   0  0
   40.7400  -16.4500    0.0000 C   0  0  2  0  0  0
   41.9300  -18.6200    0.0000 C   0  0
   39.5500  -17.1500    0.0000 C   0  0
   42.9100  -15.5400    0.0000 C   0  0
   40.7400  -19.2500    0.0000 C   0  0
   39.5500  -18.5500    0.0000 C   0  0
   38.3600  -16.5200    0.0000 C   0  0
   41.6500  -14.0700    0.0000 C   0  0
   38.3600  -19.2500    0.0000 C   0  0
   37.1700  -17.1500    0.0000 C   0  0
   42.9100  -14.7700    0.0000 C   0  0
   41.6500  -12.6700    0.0000 C   0  0
   37.1700  -18.5500    0.0000 C   0  0
   35.9800  -16.4500    0.0000 O   0  0
   44.1000  -14.0700    0.0000 C   0  0
   42.8400  -11.9700    0.0000 C   0  0
   35.9800  -19.2500    0.0000 O   0  0
   44.1000  -12.6000    0.0000 C   0  0
   34.7200  -18.6200    0.0000 C   0  0
   43.1200  -16.4500    0.0000 C   0  0
 21 22  1  0
  8 10  1  0
  9 13  1  0
 19 21  1  0
 23  5  1  0
  4 24  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  1  0
 37 41  2  0
 38 42  1  0
 40 43  2  0
 42 44  1  0
 30 31  1  0
 35 38  1  0
 41 43  1  0
 25 45  1  0
 24 41  1  0
 19 39  1  0
 36 29  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C07547
DB01199

> <Synonyms>
Tubocurarine
Tubocurarine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tubocurarine

> <Canonical_Smiles>
COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4

> <MMDid>
4852

> <Molecular_Formula>
C37H41N2O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
609.297012

$$$$

  SciTegic01210910582D

 67 72  0  0  0  0            999 V2000
   36.2357  -16.9147    0.0000 C   0  0
   35.0241  -17.6136    0.0000 C   0  0
   36.2357  -15.5087    0.0000 C   0  0
   37.4473  -17.6136    0.0000 C   0  0
   33.8123  -16.9147    0.0000 N   0  3
   35.0241  -19.0108    0.0000 C   0  0
   37.4473  -14.8098    0.0000 C   0  0
   35.0241  -14.8098    0.0000 C   0  0
   38.6589  -16.9147    0.0000 C   0  0
   33.8123  -15.5087    0.0000 C   0  0
   32.6007  -16.2161    0.0000 C   0  0
   32.5920  -17.6046    0.0000 C   0  0
   33.8123  -19.7182    0.0000 C   0  0
   38.6589  -15.5087    0.0000 C   0  0
   39.8704  -17.6136    0.0000 O   0  0
   31.3892  -16.9237    0.0000 C   0  0
   32.6097  -19.0108    0.0000 C   0  0
   33.8213  -21.1157    0.0000 C   0  0
   39.8704  -14.8098    0.0000 O   0  0
   41.0820  -16.9147    0.0000 C   0  0
   30.1776  -16.2250    0.0000 C   0  0
   31.3892  -19.7182    0.0000 C   0  0
   32.6097  -21.8143    0.0000 C   0  0
   41.0820  -15.5087    0.0000 C   0  0
   28.9747  -16.9324    0.0000 O   0  0
   30.1776  -14.8188    0.0000 O   0  0
   31.3892  -21.1157    0.0000 C   0  0
   30.1776  -19.0108    0.0000 O   0  0
   27.7632  -16.2338    0.0000 C   0  0
   30.1776  -21.8143    0.0000 O   0  0
   28.9660  -19.7182    0.0000 C   0  0
   26.5516  -16.9324    0.0000 C   0  0
   28.9660  -21.1157    0.0000 C   0  0
   25.3400  -16.2338    0.0000 C   0  0
   24.1284  -16.9414    0.0000 C   0  0
   22.9168  -16.2427    0.0000 C   0  0
   21.7053  -16.9501    0.0000 O   0  0
   20.5024  -16.2515    0.0000 C   0  0
   19.2908  -16.9591    0.0000 C   0  0
   20.4934  -14.8542    0.0000 O   0  0
   18.0793  -16.2604    0.0000 C   0  0
   16.8764  -16.9678    0.0000 N   0  3
   15.6559  -17.6664    0.0000 C   0  0
   16.8764  -15.5705    0.0000 C   0  0
   18.0793  -17.6577    0.0000 C   0  0
   14.4443  -16.9678    0.0000 C   0  0
   15.6559  -19.0639    0.0000 C   0  0
   15.6559  -14.8629    0.0000 C   0  0
   14.4443  -15.5705    0.0000 C   0  0
   13.2417  -17.6664    0.0000 C   0  0
   16.8677  -19.7713    0.0000 C   0  0
   13.2417  -14.8629    0.0000 C   0  0
   12.0211  -16.9678    0.0000 C   0  0
   18.0703  -19.0639    0.0000 C   0  0
   16.8587  -21.1688    0.0000 C   0  0
   12.0211  -15.5705    0.0000 C   0  0
   10.8183  -17.6664    0.0000 O   0  0
   19.2908  -19.7713    0.0000 C   0  0
   18.0703  -21.8674    0.0000 C   0  0
   10.8183  -14.8629    0.0000 O   0  0
    9.5980  -16.9678    0.0000 C   0  0
   19.2908  -21.1688    0.0000 C   0  0
   20.5024  -19.0639    0.0000 O   0  0
    9.5980  -15.5705    0.0000 C   0  0
   20.5024  -21.8674    0.0000 O   0  0
   21.7053  -19.7713    0.0000 C   0  0
   21.7053  -21.1688    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  2  0
 22 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  1  0
 44 48  1  0
 46 49  2  0
 46 50  1  0
 47 51  1  0
 49 52  1  0
 50 53  2  0
 51 54  2  0
 51 55  1  0
 52 56  2  0
 53 57  1  0
 54 58  1  0
 55 59  2  0
 56 60  1  0
 57 61  1  0
 58 62  2  0
 58 63  1  0
 60 64  1  0
 62 65  1  0
 63 66  1  0
 65 67  1  0
  8 10  1  0
  9 14  1  0
 23 27  1  0
 48 49  1  0
 53 56  1  0
 59 62  1  0
M  CHG  2   5   1  42   1
M  END
> <Source_Id>
C07548
DB00732

> <Synonyms>
Atracurium
Atracurium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Atracurium

> <Canonical_Smiles>
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC

> <MMDid>
4853

> <Molecular_Formula>
C53H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
928.509626

$$$$

  SciTegic01210910582D

 74 79  0  0  0  0            999 V2000
   19.9074  -13.3661    0.0000 C   0  0
   21.1007  -14.0685    0.0000 C   0  0
   19.9074  -11.9697    0.0000 C   0  0
   18.7058  -14.0685    0.0000 C   0  0
   22.3195  -13.3745    0.0000 N   0  3
   21.1007  -15.4564    0.0000 C   0  0
   18.7058  -11.2756    0.0000 C   0  0
   21.1175  -11.2841    0.0000 C   0  0
   17.4956  -13.3661    0.0000 C   0  0
   18.6972  -15.4564    0.0000 O   0  0
   22.3195  -11.9781    0.0000 C   0  0
   23.5127  -12.6805    0.0000 C   0  0
   23.6565  -14.0863    0.0000 C   0  0
   22.3025  -16.1419    0.0000 C   0  0
   17.4956  -11.9697    0.0000 C   0  0
   16.2855  -14.0685    0.0000 O   0  0
   17.4956  -16.1419    0.0000 C   0  0
   24.7229  -13.3661    0.0000 C   0  0
   22.3108  -17.5298    0.0000 C   0  0
   23.5041  -15.4478    0.0000 C   0  0
   16.2855  -11.2756    0.0000 O   0  0
   15.0837  -13.3661    0.0000 C   0  0
   25.9245  -12.6721    0.0000 C   0  0
   23.5127  -18.2238    0.0000 C   0  0
   24.7142  -16.1333    0.0000 C   0  0
   15.0837  -11.9611    0.0000 C   0  0
   27.1348  -13.3576    0.0000 O   0  0
   24.7142  -17.5214    0.0000 C   0  0
   23.5127  -19.6117    0.0000 O   0  0
   25.9161  -15.4309    0.0000 O   0  0
   28.3451  -12.6635    0.0000 C   0  0
   25.9161  -18.2152    0.0000 O   0  0
   24.7142  -20.3055    0.0000 C   0  0
   27.1179  -16.1249    0.0000 C   0  0
   29.5466  -13.3492    0.0000 C   0  0
   28.3364  -11.2672    0.0000 O   0  0
   27.1179  -17.5214    0.0000 C   0  0
   30.7485  -12.6552    0.0000 C   0  0
   31.9500  -13.3407    0.0000 C   0  0
   33.1603  -12.6466    0.0000 O   0  0
   31.9500  -14.7371    0.0000 O   0  0
   34.3621  -13.3407    0.0000 C   0  0
   35.5722  -12.6466    0.0000 C   0  0
   36.7739  -13.3323    0.0000 C   0  0
   37.9841  -12.6383    0.0000 N   0  3
   39.1942  -13.3323    0.0000 C   0  0
   37.9841  -11.2417    0.0000 C   0  0
   36.7739  -11.9358    0.0000 C   0  0
   40.3878  -12.6383    0.0000 C   0  0
   39.1942  -15.2767    0.0000 C   0  0
   39.1942  -10.5479    0.0000 C   0  0
   40.3961  -11.2503    0.0000 C   0  0
   41.5894  -13.3323    0.0000 C   0  0
   37.9841  -15.9705    0.0000 C   0  0
   41.5980  -10.5479    0.0000 C   0  0
   42.7996  -12.6383    0.0000 C   0  0
   41.5894  -14.7115    0.0000 O   0  0
   36.7739  -15.2681    0.0000 C   0  0
   37.9841  -17.3670    0.0000 C   0  0
   42.7996  -11.2503    0.0000 C   0  0
   44.0014  -13.3323    0.0000 O   0  0
   42.7912  -15.4056    0.0000 C   0  0
   35.5637  -15.9705    0.0000 C   0  0
   36.7739  -18.0694    0.0000 C   0  0
   44.0014  -10.5479    0.0000 O   0  0
   45.2115  -12.6383    0.0000 C   0  0
   35.5637  -17.3755    0.0000 C   0  0
   34.3534  -15.2681    0.0000 O   0  0
   36.7739  -19.4489    0.0000 O   0  0
   45.2115  -11.2417    0.0000 C   0  0
   34.3534  -18.0610    0.0000 O   0  0
   33.1433  -15.9705    0.0000 C   0  0
   35.5637  -20.1427    0.0000 C   0  0
   33.1433  -17.3670    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 18 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  0
 47 51  1  0
 49 52  2  0
 49 53  1  0
 50 54  1  0
 52 55  1  0
 53 56  2  0
 53 57  1  0
 54 58  2  0
 54 59  1  0
 55 60  2  0
 56 61  1  0
 57 62  1  0
 58 63  1  0
 59 64  2  0
 60 65  1  0
 61 66  1  0
 63 67  2  0
 63 68  1  0
 64 69  1  0
 65 70  1  0
 67 71  1  0
 68 72  1  0
 69 73  1  0
 71 74  1  0
  8 11  1  0
  9 15  1  0
 25 28  2  0
 51 52  1  0
 56 60  1  0
 64 67  1  0
M  CHG  2   5   1  45   1
M  END
> <Source_Id>
C07549

> <Synonyms>
Doxacurium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Doxacurium

> <Canonical_Smiles>
COc1cc(CC2c3c(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]4(C)CCc5cc(OC)c(OC)c(OC)c5C4Cc6cc(OC)c(OC)c(OC)c6)cc(OC)c(OC)c3OC)cc(OC)c1OC

> <MMDid>
4854

> <Molecular_Formula>
C56H78N2O16

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1034.536236

$$$$

  SciTegic01210910582D

 74 79  0  0  1  0            999 V2000
   13.5579  -15.6405    0.0000 C   0  0  2  0  0  0
   12.3433  -14.9396    0.0000 C   0  0
   14.7722  -14.9396    0.0000 N   0  3
   13.5478  -17.0326    0.0000 C   0  0
   12.3433  -13.5375    0.0000 C   0  0
   11.1387  -15.6405    0.0000 C   0  0
   14.7722  -13.5375    0.0000 C   0  0
   15.9667  -14.2286    0.0000 C   0  0
   15.9667  -15.6308    0.0000 C   0  0
   14.7621  -17.7435    0.0000 C   0  0
   11.1387  -12.8365    0.0000 C   0  0
   13.5579  -12.8365    0.0000 C   0  0
    9.9144  -14.9396    0.0000 C   0  0
   17.1813  -14.9295    0.0000 C   0  0
   15.9570  -17.0326    0.0000 C   0  0
   14.7524  -19.1454    0.0000 C   0  0
    9.9144  -13.5375    0.0000 C   0  0
    8.7001  -15.6405    0.0000 O   0  0
   18.3858  -14.2286    0.0000 C   0  0
   17.1713  -17.7435    0.0000 C   0  0
   15.9570  -19.8365    0.0000 C   0  0
    8.7001  -12.8365    0.0000 O   0  0
    7.4858  -14.9396    0.0000 C   0  0
   19.6001  -14.9295    0.0000 O   0  0
   17.1713  -19.1454    0.0000 C   0  0
   18.3858  -17.0326    0.0000 O   0  0
   15.9570  -21.2387    0.0000 O   0  0
    7.4858  -13.5375    0.0000 C   0  0
   20.8144  -14.2286    0.0000 C   0  0
   18.3858  -19.8365    0.0000 O   0  0
   19.6001  -17.7435    0.0000 C   0  0
   17.1713  -21.9396    0.0000 C   0  0
   22.0190  -14.9295    0.0000 C   0  0
   20.8144  -12.8265    0.0000 O   0  0
   19.6001  -19.1454    0.0000 C   0  0
   23.2336  -14.2286    0.0000 C   0  0
   24.4478  -14.9295    0.0000 C   0  0
   25.6424  -14.2286    0.0000 C   0  0
   26.8667  -14.9295    0.0000 C   0  0
   28.0713  -14.2286    0.0000 C   0  0
   29.2956  -14.9295    0.0000 C   0  0
   30.5001  -14.2286    0.0000 O   0  0
   29.2956  -16.3317    0.0000 O   0  0
   31.7244  -14.9295    0.0000 C   0  0
   32.9290  -14.2189    0.0000 C   0  0
   34.1533  -14.9198    0.0000 C   0  0
   35.3579  -14.2286    0.0000 N   0  3
   36.5722  -14.9295    0.0000 C   0  0  1  0  0  0
   35.3579  -12.8265    0.0000 C   0  0
   34.1533  -13.5375    0.0000 C   0  0
   37.7864  -14.2286    0.0000 C   0  0
   36.5722  -16.6817    0.0000 C   0  0
   36.5722  -12.1256    0.0000 C   0  0
   37.7864  -12.8265    0.0000 C   0  0
   38.9910  -14.9295    0.0000 C   0  0
   35.3579  -17.3826    0.0000 C   0  0
   38.9910  -12.1256    0.0000 C   0  0
   40.2056  -14.2286    0.0000 C   0  0
   34.1630  -16.6817    0.0000 C   0  0
   35.3676  -18.7747    0.0000 C   0  0
   40.2056  -12.8265    0.0000 C   0  0
   41.4199  -14.9295    0.0000 O   0  0
   32.9487  -17.3729    0.0000 C   0  0
   34.1630  -19.4856    0.0000 C   0  0
   41.4199  -12.1256    0.0000 O   0  0
   42.6342  -14.2286    0.0000 C   0  0
   32.9487  -18.7747    0.0000 C   0  0
   31.7342  -16.6817    0.0000 O   0  0
   34.1630  -20.8875    0.0000 O   0  0
   42.6342  -12.8265    0.0000 C   0  0
   31.7342  -19.4856    0.0000 O   0  0
   30.5199  -17.3729    0.0000 C   0  0
   32.9487  -21.5786    0.0000 C   0  0
   30.5199  -18.7747    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  8 14  1  0
 10 15  2  0
 10 16  1  0
 11 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 29 33  1  0
 29 34  2  0
 30 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 48 51  1  0
 48 52  1  1
 49 53  1  0
 51 54  2  0
 51 55  1  0
 52 56  1  0
 54 57  1  0
 55 58  2  0
 56 59  2  0
 56 60  1  0
 57 61  2  0
 58 62  1  0
 59 63  1  0
 60 64  2  0
 61 65  1  0
 62 66  1  0
 63 67  2  0
 63 68  1  0
 64 69  1  0
 65 70  1  0
 67 71  1  0
 68 72  1  0
 69 73  1  0
 71 74  1  0
  7 12  1  0
 13 17  1  0
 21 25  1  0
 53 54  1  0
 58 61  1  0
 64 67  1  0
M  CHG  2   3   1  47   1
M  END
> <Source_Id>
C07550
DB01226

> <Synonyms>
Mivacurium
Mivacurium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mivacurium

> <Canonical_Smiles>
COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc5cc(OC)c(OC)c(OC)c5)[C@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
4855

> <Molecular_Formula>
C58H80N2O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1028.562056

$$$$

  SciTegic01210910582D

 41 46  0  0  0  0            999 V2000
    1.2724   -0.3103    0.0000 C   0  0  1  0  0  0
    0.5828   -0.7069    0.0000 C   0  0  1  0  0  0
    1.2828    0.4897    0.0000 C   0  0  1  0  0  0
    2.6621   -0.3276    0.0000 C   0  0
   -0.1103   -0.3000    0.0000 C   0  0  1  0  0  0
    0.5828   -1.5103    0.0000 C   0  0
    1.9828    0.8828    0.0000 C   0  0  2  0  0  0
    0.5966    0.9000    0.0000 C   0  0
    1.3000    1.2552    0.0000 C   0  0
    2.6724    0.4724    0.0000 C   0  0  1  0  0  0
   -0.8103   -0.6966    0.0000 C   0  0  2  0  0  0
   -0.1034    0.5000    0.0000 C   0  0
   -0.1172   -1.9103    0.0000 C   0  0
    2.0310    1.7793    0.0000 O   0  0
    3.3724    0.8690    0.0000 N   0  3
   -0.8138   -1.5069    0.0000 C   0  0  1  0  0  0
   -1.5069   -0.2966    0.0000 C   0  0
   -0.7759    0.0759    0.0000 C   0  0
    1.3379    2.1931    0.0000 C   0  0
    4.0621    0.4552    0.0000 C   0  0
    3.3793    1.6690    0.0000 C   0  0
    3.3759   -0.0862    0.0000 C   0  0
   -1.5069   -1.9069    0.0000 C   0  0
   -2.2000   -0.6966    0.0000 C   0  0  1  0  0  0
    0.6345    1.7966    0.0000 C   0  0
    1.3483    2.9966    0.0000 O   0  0
    4.7621    0.8483    0.0000 C   0  0
    4.0793    2.0655    0.0000 C   0  0
   -2.2000   -1.5069    0.0000 C   0  0  1  0  0  0
   -2.9828   -0.1759    0.0000 N   0  3
    4.7724    1.6517    0.0000 C   0  0
   -2.9000   -1.9069    0.0000 O   0  0
   -2.9793    0.6241    0.0000 C   0  0
   -3.6759   -0.5793    0.0000 C   0  0
   -2.2414    0.4000    0.0000 C   0  0
   -2.9000   -2.7103    0.0000 C   0  0
   -3.6759    1.0276    0.0000 C   0  0
   -4.3724   -0.1793    0.0000 C   0  0
   -3.5966   -3.1138    0.0000 C   0  0
   -2.2000   -3.1138    0.0000 O   0  0
   -4.3690    0.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 10 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  1  1
 14 19  1  0
 15 20  1  0
 15 21  1  0
 15 22  1  0
 16 23  1  1
 17 24  1  0
 19 25  1  0
 19 26  2  0
 20 27  1  0
 21 28  1  0
 23 29  1  0
 24 30  1  1
 27 31  1  0
 29 32  1  6
 30 33  1  0
 30 34  1  0
 30 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 36 39  1  0
 36 40  2  0
 37 41  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 24 29  1  0
 28 31  1  0
 38 41  1  0
M  CHG  2  15   1  30   1
M  END
> <Source_Id>
C07551

> <Synonyms>
Pancuronium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pancuronium

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1[N+]6(C)CCCCC6

> <MMDid>
4856

> <Molecular_Formula>
C35H60N2O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
572.456406

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    0.1690   -0.4448    0.0000 C   0  0  1  0  0  0
   -0.4966   -0.8276    0.0000 C   0  0  1  0  0  0
    0.9724    0.7828    0.0000 C   0  0
    0.8345   -0.8276    0.0000 C   0  0
    0.1724   -1.1483    0.0000 Cl  0  0
   -0.4966   -0.0621    0.0000 C   0  0  1  0  0  0
   -1.1586   -0.4448    0.0000 C   0  0  2  0  0  0
    0.1690    0.3207    0.0000 C   0  0  2  0  0  0
    1.7862    1.0552    0.0000 Cl  0  0
    1.0138    1.6759    0.0000 Cl  0  0
    0.8345   -0.0621    0.0000 C   0  0
    1.2172   -1.4931    0.0000 Cl  0  0
   -1.1586    0.3207    0.0000 C   0  0  2  0  0  0
   -1.8966    0.7103    0.0000 C   0  0
   -1.8241   -0.8276    0.0000 C   0  0
    0.1966    1.0172    0.0000 Cl  0  0
    1.4966    0.3207    0.0000 Cl  0  0
   -1.8241   -0.0621    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  2  0
  4 12  1  0
  6 13  1  0
  7 14  1  1
  7 15  1  0
  8 16  1  6
 11 17  1  0
 13 18  1  6
  6  8  1  0
  8 11  1  0
 13 14  1  0
 15 18  2  0
M  END
> <Source_Id>
C07552

> <Synonyms>
Aldrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aldrin

> <Canonical_Smiles>
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@H](C=C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl

> <MMDid>
4857

> <Molecular_Formula>
C12H8Cl6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.87571626

$$$$

  SciTegic01210910582D

 40 45  0  0  1  0            999 V2000
   26.7149  -17.7725    0.0000 C   0  0  1  0  0  0
   26.7675  -19.1285    0.0000 C   0  0  2  0  0  0
   27.9015  -17.1061    0.0000 C   0  0  2  0  0  0
   25.5518  -17.0770    0.0000 C   0  0
   26.7443  -16.4749    0.0000 C   0  0
   25.5284  -19.8008    0.0000 C   0  0  1  0  0  0
   29.0530  -19.0877    0.0000 C   0  0
   29.0706  -17.8016    0.0000 C   0  0  2  0  0  0
   27.9134  -15.4463    0.0000 O   0  0
   24.3652  -17.7550    0.0000 C   0  0
   24.3535  -19.1111    0.0000 C   0  0  2  0  0  0
   25.5284  -21.1626    0.0000 C   0  0
   30.2571  -17.1295    0.0000 N   0  3
   26.7385  -14.7451    0.0000 C   0  0
   23.1670  -19.7832    0.0000 C   0  0  2  0  0  0
   24.3418  -21.8406    0.0000 C   0  0
   31.4261  -17.8309    0.0000 C   0  0
   30.2688  -15.7735    0.0000 C   0  0
   30.2629  -18.7487    0.0000 C   0  0
   25.5462  -15.4172    0.0000 C   0  0
   26.7561  -13.3831    0.0000 O   0  0
   23.1612  -21.1568    0.0000 C   0  0  1  0  0  0
   21.9864  -19.1051    0.0000 C   0  0
   23.1555  -18.4739    0.0000 C   0  0
   32.6126  -17.1646    0.0000 C   0  0
   31.4554  -15.1012    0.0000 C   0  0
   21.9864  -21.8349    0.0000 C   0  0
   20.8115  -19.7832    0.0000 C   0  0  1  0  0  0
   32.6302  -15.8026    0.0000 C   0  0
   20.8115  -21.1568    0.0000 C   0  0  1  0  0  0
   19.4846  -18.9005    0.0000 N   0  0
   19.6250  -21.8349    0.0000 O   0  0
   19.4905  -17.5445    0.0000 C   0  0
   18.3097  -19.5845    0.0000 C   0  0
   19.6250  -23.1967    0.0000 C   0  0
   18.3097  -16.8607    0.0000 C   0  0
   17.1291  -18.9065    0.0000 C   0  0
   18.4442  -23.8805    0.0000 C   0  0
   20.8115  -23.8805    0.0000 O   0  0
   17.1349  -17.5445    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  6
  8 13  1  1
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 13 19  1  0
 14 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  1  0
 15 24  1  1
 17 25  1  0
 18 26  1  0
 22 27  1  1
 23 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  1
 30 32  1  6
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  2  0
 36 40  1  0
  7  8  1  0
 11 10  1  1
 16 22  1  0
 26 29  1  0
 28 30  1  0
 37 40  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
C07553

> <Synonyms>
Vecuronium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vecuronium

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6

> <MMDid>
4858

> <Molecular_Formula>
C34H57N2O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
557.432382

$$$$

  SciTegic01210910582D

 43 48  0  0  1  0            999 V2000
   26.3949  -19.5881    0.0000 C   0  0  1  0  0  0
   25.2172  -20.2702    0.0000 C   0  0  1  0  0  0
   26.4125  -18.2294    0.0000 C   0  0  1  0  0  0
   28.7565  -19.6171    0.0000 C   0  0
   24.0452  -19.5705    0.0000 C   0  0  1  0  0  0
   25.2172  -21.6346    0.0000 C   0  0
   27.6019  -17.5647    0.0000 C   0  0  2  0  0  0
   25.2403  -17.5356    0.0000 C   0  0
   26.4416  -16.9292    0.0000 C   0  0
   28.7739  -18.2586    0.0000 C   0  0  1  0  0  0
   22.7856  -20.2528    0.0000 C   0  0  2  0  0  0
   24.0567  -18.2120    0.0000 C   0  0
   24.0335  -22.3110    0.0000 C   0  0
   27.6836  -15.9028    0.0000 O   0  0
   29.9635  -17.5880    0.0000 N   0  0
   22.8498  -21.6289    0.0000 C   0  0  1  0  0  0
   21.6719  -19.5647    0.0000 C   0  0
   22.8439  -18.9350    0.0000 C   0  0
   26.5057  -15.1973    0.0000 C   0  0
   31.1355  -18.2877    0.0000 C   0  0
   29.9750  -16.2295    0.0000 C   0  0
   21.6719  -22.3052    0.0000 C   0  0
   20.4942  -20.2528    0.0000 C   0  0  1  0  0  0
   25.3162  -15.8737    0.0000 C   0  0
   26.5232  -13.8329    0.0000 O   0  0
   32.3308  -17.6230    0.0000 C   0  0
   31.1646  -15.5531    0.0000 C   0  0
   20.4942  -21.6289    0.0000 C   0  0  1  0  0  0
   19.1646  -19.3606    0.0000 N   0  0
   32.3482  -16.2586    0.0000 N   0  3
   19.3046  -22.3052    0.0000 O   0  0
   19.1705  -18.0019    0.0000 C   0  0
   17.9809  -20.0544    0.0000 C   0  0
   19.3046  -23.6697    0.0000 C   0  0
   17.9809  -17.3198    0.0000 C   0  0
   16.7972  -19.3664    0.0000 C   0  0
   18.1152  -24.3577    0.0000 C   0  0
   20.4942  -24.3577    0.0000 O   0  0
   16.8032  -18.0019    0.0000 N   0  3
   15.5842  -17.2958    0.0000 C   0  0
   15.5907  -18.7019    0.0000 C   0  0
   33.7814  -15.5740    0.0000 C   0  0
   33.7707  -16.9586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 10 15  1  1
 11 16  1  0
 11 17  1  0
 11 18  1  1
 14 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  1
 17 23  1  0
 19 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  1
 26 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  2  0
 35 39  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 28  1  0
 27 30  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 30 42  1  0
 30 43  1  0
M  CHG  2  30   1  39   1
M  END
> <Source_Id>
C07554
DB01338

> <Synonyms>
Pipecuronium
Pipecuronium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pipecuronium

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)N5CC[N+](C)(C)CC5)[C@@]2(C)C[C@@H]1N6CC[N+](C)(C)CC6

> <MMDid>
4859

> <Molecular_Formula>
C35H62N4O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
602.478204

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.0586   -0.5793    0.0000 C   0  0
   -0.7345   -0.1828    0.0000 C   0  0
    0.6310   -0.1966    0.0000 C   0  0
   -0.0655   -1.3724    0.0000 N   0  3
   -0.7276    0.6103    0.0000 C   0  0
    0.6414    0.5931    0.0000 C   0  0
    0.7103   -1.8724    0.0000 O   0  0
   -0.9690   -1.9517    0.0000 O   0  5
   -0.0414    0.9931    0.0000 C   0  0
   -0.0345    1.7862    0.0000 O   0  0
    0.6517    2.1724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
  6  9  1  0
M  CHG  2   4   1   8  -1
M  END
> <Source_Id>
C07555

> <Synonyms>
4-Nitroanisole
 p-Nitroanisole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Nitroanisole

> <Canonical_Smiles>
COc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
4860

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 38 43  0  0  1  0            999 V2000
   28.0000  -19.1100    0.0000 C   0  0  2  0  0  0
   28.0000  -20.5100    0.0000 C   0  0  2  0  0  0
   29.1900  -21.2100    0.0000 C   0  0
   30.4500  -20.5100    0.0000 C   0  0  1  0  0  0
   30.4500  -19.1100    0.0000 C   0  0  2  0  0  0
   29.1900  -18.4100    0.0000 C   0  0
   31.6400  -21.2100    0.0000 C   0  0
   32.8300  -20.5100    0.0000 C   0  0
   32.8300  -19.1100    0.0000 C   0  0  2  0  0  0
   31.6400  -18.4100    0.0000 C   0  0  2  0  0  0
   34.0900  -18.4100    0.0000 C   0  0  1  0  0  0
   34.0900  -17.0100    0.0000 C   0  0  2  0  0  0
   32.8300  -16.3100    0.0000 C   0  0
   31.6400  -17.0100    0.0000 C   0  0
   36.4700  -18.4100    0.0000 C   0  0
   36.4700  -17.0100    0.0000 C   0  0  1  0  0  0
   35.2800  -16.3100    0.0000 C   0  0  2  0  0  0
   26.8100  -21.2100    0.0000 O   0  0
   26.8100  -18.4100    0.0000 N   0  0
   30.4500  -17.7100    0.0000 C   0  0
   34.0900  -15.6100    0.0000 C   0  0
   37.6600  -16.3100    0.0000 N   0  3
   35.2800  -14.5600    0.0000 O   0  0
   37.6600  -14.9100    0.0000 C   0  0
   34.0900  -13.8600    0.0000 C   0  0
   32.9000  -14.5600    0.0000 C   0  0
   34.0900  -12.4600    0.0000 O   0  0
   38.9900  -16.7300    0.0000 C   0  0
   39.8300  -15.6100    0.0000 C   0  0
   38.9900  -14.4900    0.0000 C   0  0
   37.6600  -17.7100    0.0000 C   0  0
   38.8500  -18.4100    0.0000 C   0  0
   38.8500  -19.8100    0.0000 C   0  0
   26.8100  -17.0100    0.0000 C   0  0
   25.5500  -16.3100    0.0000 C   0  0
   24.3600  -17.0100    0.0000 O   0  0
   24.3600  -18.4100    0.0000 C   0  0
   25.5500  -19.1100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  6
  1 19  1  1
  5 20  1  1
 12 21  1  1
 16 22  1  1
 17 23  1  1
 22 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 24 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19 38  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
C07556
DB00728

> <Synonyms>
Rocuronium
Rocuronium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Rocuronium

> <Canonical_Smiles>
CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CC=C)CCCC6

> <MMDid>
4861

> <Molecular_Formula>
C32H53N2O4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
529.401082

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.7207    0.4138    0.0000 C   0  0
    0.7138   -0.4103    0.0000 C   0  0
    0.0034    0.8241    0.0000 O   0  0
    1.4414    0.8207    0.0000 C   0  0
   -0.0034   -0.8241    0.0000 O   0  0
    1.4276   -0.8345    0.0000 C   0  0
   -0.7172    0.4207    0.0000 C   0  0
    2.1552    0.4034    0.0000 C   0  0
   -0.7172   -0.4069    0.0000 C   0  0
    2.1483   -0.4241    0.0000 C   0  0
   -1.4310    0.8345    0.0000 C   0  0
    2.8690    0.8207    0.0000 Cl  0  0
   -1.4345   -0.8207    0.0000 C   0  0
    2.8621   -0.8414    0.0000 Cl  0  0
   -2.1517    0.4207    0.0000 C   0  0
   -2.1517   -0.4069    0.0000 C   0  0
   -2.8690    0.8345    0.0000 Cl  0  0
   -2.8690   -0.8207    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 13 16  2  0
 15 17  1  0
 16 18  1  0
  7  9  2  0
  8 10  1  0
 15 16  1  0
M  END
> <Source_Id>
C07557

> <Synonyms>
2,3,7,8-Tetrachlorodibenzodioxin
 Tetrachlorodibenzodioxin
 2,3,7,8-Tetrachlorodibenzo-p-dioxin
 TCDD

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,7,8-Tetrachlorodibenzodioxin

> <Canonical_Smiles>
Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl

> <MMDid>
4862

> <Molecular_Formula>
C12H4Cl4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.89654084

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.2517   -0.2724    0.0000 C   0  0
   -0.2517   -1.1035    0.0000 C   0  0
   -0.9655    0.1448    0.0000 C   0  0
    0.6241   -0.2724    0.0000 C   0  0
   -0.2552    0.5207    0.0000 C   0  0
   -0.9655   -1.5138    0.0000 N   0  0
    0.4690   -1.5138    0.0000 O   0  0
   -1.6862   -0.2724    0.0000 N   0  0
   -0.9655    0.9724    0.0000 O   0  0
    1.0414    0.4379    0.0000 C   0  0
    1.0000   -0.9483    0.0000 C   0  0
    0.4586    0.9414    0.0000 C   0  0
   -1.6862   -1.1035    0.0000 C   0  0
    1.8759    0.4379    0.0000 C   0  0
    0.4552    1.7690    0.0000 S   0  0
   -2.4000   -1.5172    0.0000 S   0  0
    2.3448    1.1069    0.0000 C   0  0
    1.1655    2.1862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
  8 13  1  0
M  END
> <Source_Id>
C07558

> <Synonyms>
Methitural

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methitural

> <Canonical_Smiles>
CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O

> <MMDid>
4863

> <Molecular_Formula>
C12H20N2O2S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.09662

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   23.5076  -14.7352    0.0000 C   0  0
   22.2771  -14.0238    0.0000 C   0  0
   22.6911  -15.8140    0.0000 C   0  0
   24.6213  -15.4524    0.0000 C   0  0
   24.2598  -13.5863    0.0000 N   0  0
   21.0467  -14.7352    0.0000 C   0  0
   21.0467  -16.1522    0.0000 C   0  0
   19.8279  -14.0238    0.0000 C   0  0
   19.8279  -16.8578    0.0000 C   0  0
   18.5974  -14.7352    0.0000 C   0  0
   18.5974  -16.1522    0.0000 C   0  0
   17.3729  -16.8578    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 11  2  0
M  END
> <Source_Id>
C07559
DB01556

> <Synonyms>
Chlorphentermine
Chlorphentermine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorphentermine

> <Canonical_Smiles>
CC(C)(N)Cc1ccc(Cl)cc1

> <MMDid>
4864

> <Molecular_Formula>
C10H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.08147671

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   26.2643  -19.4145    0.0000 N   0  0
   27.4955  -18.7461    0.0000 C   0  0
   25.0741  -18.6874    0.0000 C   0  0
   26.2291  -20.8099    0.0000 C   0  0
   27.5190  -17.3389    0.0000 C   0  0
   28.6858  -19.4731    0.0000 C   0  0
   23.8486  -19.3558    0.0000 C   0  0
   25.0391  -17.2862    0.0000 O   0  0
   25.0037  -21.4726    0.0000 N   0  0
   27.4251  -21.5370    0.0000 C   0  0
   28.7502  -16.6705    0.0000 C   0  0
   26.3228  -16.6120    0.0000 C   0  0
   29.9870  -18.8047    0.0000 C   0  0
   23.8835  -20.7455    0.0000 C   0  0
   22.6467  -18.6289    0.0000 C   0  0
   29.9522  -17.3975    0.0000 C   0  0
   22.5880  -21.4314    0.0000 C   0  0
   21.4153  -19.3031    0.0000 C   0  0
   21.3918  -20.7103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
  9 14  1  0
 13 16  2  0
 18 19  1  0
M  END
> <Source_Id>
C07560
D00557
DB04833

> <Synonyms>
Methaqualone
Methaqualone (JAN/USAN/INN)
Methaqualone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methaqualone

> <Canonical_Smiles>
CC1=Nc2ccccc2C(=O)N1c3ccccc3C

> <MMDid>
4865

> <Molecular_Formula>
C16H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.110613

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.0103   -0.0069    0.0000 C   0  0
   -0.0103    0.8345    0.0000 Cl  0  0
   -0.0069   -0.8103    0.0000 Cl  0  0
    0.8414   -0.0103    0.0000 Cl  0  0
   -0.8138   -0.0069    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Source_Id>
C07561
CPD-842

> <Synonyms>
Carbon tetrachloride
 Tetrachloromethane
carbon tetrachloride

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Carbon tetrachloride

> <Canonical_Smiles>
ClC(Cl)(Cl)Cl

> <MMDid>
4866

> <Molecular_Formula>
CCl4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.87541084

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   27.6727  -19.3432    0.0000 C   0  0
   26.4539  -18.6434    0.0000 C   0  0
   27.6786  -20.7429    0.0000 C   0  0
   29.0082  -18.9059    0.0000 C   0  0
   26.4539  -17.2438    0.0000 C   0  0
   25.2527  -19.3490    0.0000 C   0  0
   29.0140  -21.1744    0.0000 N   0  0
   26.4656  -21.4484    0.0000 C   0  0
   29.8362  -20.0371    0.0000 C   0  0
   25.2467  -16.5383    0.0000 C   0  0
   25.2584  -20.7545    0.0000 C   0  0
   31.2359  -20.0314    0.0000 O   0  0
   24.0338  -17.2438    0.0000 N   0  0
   22.8209  -16.5383    0.0000 C   0  0
   24.0338  -18.6375    0.0000 C   0  0
   21.6079  -17.2322    0.0000 C   0  0
   22.8209  -19.3257    0.0000 C   0  0
   20.3949  -16.5266    0.0000 C   0  0
   22.8209  -20.7195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
  7  9  1  0
  8 11  2  0
M  END
> <Source_Id>
C07564
DB00268

> <Synonyms>
Ropinirole
Ropinirole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ropinirole

> <Canonical_Smiles>
CCCN(CCC)CCc1cccc2NC(=O)Cc12

> <MMDid>
4867

> <Molecular_Formula>
C16H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.188863

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   25.1300  -19.6700    0.0000 C   0  0
   25.1300  -21.0700    0.0000 C   0  0
   26.3200  -21.7000    0.0000 C   0  0
   27.5800  -21.0700    0.0000 C   0  0
   27.5800  -19.6700    0.0000 C   0  0
   26.3200  -18.9700    0.0000 C   0  0
   29.9600  -21.0700    0.0000 C   0  0
   29.9600  -19.6700    0.0000 C   0  0
   28.7700  -18.9700    0.0000 C   0  0
   31.1500  -21.7000    0.0000 C   0  0
   32.4100  -21.0700    0.0000 C   0  0
   32.4100  -19.6700    0.0000 C   0  0
   31.1500  -18.9700    0.0000 C   0  0
   23.9400  -21.7000    0.0000 F   0  0
   33.6000  -21.7700    0.0000 F   0  0
   28.7700  -17.5700    0.0000 C   0  0
   29.9600  -16.8700    0.0000 C   0  0
   31.1500  -17.5000    0.0000 C   0  0
   32.3400  -16.8700    0.0000 N   0  0
   33.5300  -17.5000    0.0000 C   0  0
   34.7200  -16.8000    0.0000 C   0  0
   34.7200  -15.4700    0.0000 C   0  0
   33.5300  -14.7700    0.0000 C   0  0
   32.3400  -15.4700    0.0000 C   0  0
   35.9800  -14.7000    0.0000 N   0  0
   35.9800  -13.3000    0.0000 C   0  0
   34.7900  -12.6000    0.0000 O   0  0
   37.3100  -15.1900    0.0000 C   0  0
   38.1500  -14.0000    0.0000 C   0  0
   37.3100  -12.8800    0.0000 N   0  0
   39.5500  -14.0000    0.0000 C   0  0
   40.2500  -15.2600    0.0000 C   0  0
   39.5500  -16.4500    0.0000 C   0  0
   38.1500  -16.4500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2 14  1  0
 11 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <Source_Id>
C07566
DB01100

> <Synonyms>
Pimozide
Pimozide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pimozide

> <Canonical_Smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <MMDid>
4868

> <Molecular_Formula>
C28H29F2N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.2278684

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
   21.6003  -15.6682    0.0000 C   0  0
   19.3067  -15.6682    0.0000 C   0  0
   22.8375  -14.9445    0.0000 C   0  0
   21.6003  -16.9930    0.0000 C   0  0
   19.3067  -16.9930    0.0000 C   0  0
   18.1570  -15.0088    0.0000 C   0  0
   24.0863  -15.6624    0.0000 C   0  0
   22.8375  -13.5147    0.0000 C   0  0
   20.4505  -17.6524    0.0000 N   0  0
   18.1570  -17.6583    0.0000 C   0  0
   17.0248  -15.6682    0.0000 C   0  0
   25.3237  -14.9445    0.0000 C   0  0
   24.0806  -12.7910    0.0000 C   0  0
   20.4564  -18.9772    0.0000 C   0  0
   17.0248  -16.9930    0.0000 C   0  0
   15.8985  -15.0145    0.0000 Cl  0  0
   25.3237  -13.5088    0.0000 N   0  0
   19.3125  -19.6308    0.0000 C   0  0
   21.6003  -19.6308    0.0000 C   0  0
   26.5549  -12.7793    0.0000 C   0  0
   19.3125  -20.9555    0.0000 C   0  0
   21.6003  -20.9555    0.0000 C   0  0
   27.8039  -13.4971    0.0000 C   0  0
   20.4564  -21.6093    0.0000 C   0  0
   29.0411  -12.7736    0.0000 N   0  0
   20.4564  -22.9340    0.0000 F   0  0
   30.1733  -13.6489    0.0000 C   0  0
   29.5255  -11.4313    0.0000 C   0  0
   31.3580  -12.8494    0.0000 N   0  0
   30.2024  -15.0904    0.0000 O   0  0
   30.9552  -11.4079    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 14 18  2  0
 14 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
  5  9  1  0
 11 15  1  0
 13 17  1  0
 22 24  1  0
 29 31  1  0
M  END
> <Source_Id>
C07567
DB06144

> <Synonyms>
Sertindole
Sertindole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sertindole

> <Canonical_Smiles>
Fc1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25

> <MMDid>
4869

> <Molecular_Formula>
C24H26ClFN4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.17791691

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
   19.6787  -15.8391    0.0000 C   0  0
   18.4160  -16.4120    0.0000 C   0  0
   20.8831  -16.5173    0.0000 N   0  0
   19.6496  -14.4243    0.0000 N   0  0
   17.4807  -15.3656    0.0000 C   0  0
   17.9950  -17.7508    0.0000 C   0  0
   20.8306  -17.9321    0.0000 C   0  0
   22.1050  -15.7981    0.0000 C   0  0
   18.1705  -14.1554    0.0000 S   0  0
   16.1126  -15.6462    0.0000 C   0  0
   16.6447  -18.0372    0.0000 C   0  0
   22.1225  -18.6043    0.0000 C   0  0
   23.2975  -16.4996    0.0000 C   0  0
   15.6742  -17.0142    0.0000 C   0  0
   23.3209  -17.9027    0.0000 N   0  0
   24.5369  -18.5809    0.0000 C   0  0
   25.6770  -17.8910    0.0000 C   0  0
   26.8695  -18.5458    0.0000 C   0  0
   28.0855  -17.9027    0.0000 C   0  0
   26.8695  -19.9548    0.0000 C   0  0
   29.3073  -18.5809    0.0000 C   0  0
   28.0855  -20.6681    0.0000 C   0  0
   25.6653  -20.6562    0.0000 Cl  0  0
   29.3016  -19.9840    0.0000 C   0  0
   30.6462  -18.1542    0.0000 C   0  0
   30.6345  -20.4284    0.0000 N   0  0
   31.4705  -19.2941    0.0000 C   0  0
   32.8619  -19.3058    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  2  0
  5  9  1  0
 11 14  1  0
 13 15  1  0
 22 24  1  0
 26 27  1  0
M  END
> <Source_Id>
C07568
DB00246

> <Synonyms>
Ziprasidone
Ziprasidone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ziprasidone

> <Canonical_Smiles>
Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45

> <MMDid>
4870

> <Molecular_Formula>
C21H21ClN4OS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.11245971

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   25.3173  -19.8324    0.0000 C   0  0
   25.3173  -18.4289    0.0000 C   0  0
   26.5346  -20.5256    0.0000 N   0  0
   24.1060  -20.5256    0.0000 C   0  0
   26.5346  -17.7243    0.0000 C   0  0
   27.7461  -19.8324    0.0000 C   0  0
   22.8887  -19.8324    0.0000 C   0  0
   27.7461  -18.4289    0.0000 N   0  0
   26.5346  -16.3265    0.0000 O   0  0
   28.9574  -20.5256    0.0000 S   0  0
   21.6774  -20.5313    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C07569
DB00550

> <Synonyms>
Propylthiouracil
Propylthiouracil

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Propylthiouracil

> <Canonical_Smiles>
CCCC1=CC(=O)NC(=S)N1

> <MMDid>
4871

> <Molecular_Formula>
C7H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.051384

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   24.7039  -19.2471    0.0000 C   0  0
   26.1126  -19.2471    0.0000 N   0  0
   26.9579  -18.1906    0.0000 C   0  0
   26.6762  -16.7818    0.0000 C   0  0
   23.8587  -18.1906    0.0000 C   0  0
   25.4083  -16.2183    0.0000 C   0  0
   24.1405  -16.7818    0.0000 C   0  0
   22.5204  -18.6132    0.0000 C   0  0
   21.4639  -17.6270    0.0000 C   0  0
   21.7456  -16.2888    0.0000 C   0  0
   23.0840  -15.8662    0.0000 C   0  0
   27.6622  -15.8662    0.0000 C   0  0
   29.0005  -16.2888    0.0000 C   0  0
   29.3526  -17.6270    0.0000 C   0  0
   28.2961  -18.5427    0.0000 N   0  0
   26.8170  -20.4444    0.0000 C   0  0
   26.1126  -21.7122    0.0000 C   0  0
   24.7744  -21.7122    0.0000 N   0  0
   23.9996  -20.5149    0.0000 C   0  0
   24.0700  -22.9801    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  2  0
  1  2  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  3 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C07570
D00563
DB00370

> <Synonyms>
Mirtazapine
Mirtazapine (JAN/USAN/INN)
 Remeron (TN)
Mirtazapine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mirtazapine

> <Canonical_Smiles>
CN1CCN2C(C1)c3ccccc3Cc4cccnc24

> <MMDid>
4872

> <Molecular_Formula>
C17H19N3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.157897

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   23.5900  -14.4900    0.0000 C   0  0
   23.5900  -15.8900    0.0000 C   0  0
   24.7800  -16.5900    0.0000 C   0  0
   26.0400  -15.8900    0.0000 C   0  0
   26.0400  -14.4900    0.0000 C   0  0
   24.7800  -13.7900    0.0000 C   0  0
   22.4000  -13.7900    0.0000 C   0  0
   21.1400  -13.0900    0.0000 F   0  0
   23.0300  -12.5300    0.0000 F   0  0
   21.7700  -15.0500    0.0000 F   0  0
   27.2300  -16.5900    0.0000 C   0  0
   28.4900  -15.8900    0.0000 C   0  0
   27.2300  -17.9900    0.0000 N   0  0
   28.4900  -18.6900    0.0000 O   0  0
   29.6800  -17.9900    0.0000 C   0  0
   30.8700  -18.6900    0.0000 C   0  0
   32.0600  -17.9900    0.0000 N   0  0
   29.6100  -16.5900    0.0000 C   0  0
   30.8700  -15.8900    0.0000 C   0  0
   32.0600  -16.5900    0.0000 C   0  0
   33.2500  -15.8900    0.0000 O   0  0
   34.4400  -16.5900    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C07571

> <Synonyms>
Fluvoxamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluvoxamine

> <Canonical_Smiles>
COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F

> <MMDid>
4873

> <Molecular_Formula>
C15H21F3N2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.1555126

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   25.2632  -17.7709    0.0000 C   0  0
   23.9256  -17.3325    0.0000 C   0  0
   26.0986  -16.6375    0.0000 O   0  0
   23.9313  -15.9248    0.0000 C   0  0
   22.7221  -18.0336    0.0000 C   0  0
   25.2749  -15.4924    0.0000 C   0  0
   22.7221  -15.2238    0.0000 C   0  0
   21.5012  -17.3268    0.0000 C   0  0
   21.5012  -15.9248    0.0000 C   0  0
   20.2861  -15.2238    0.0000 C   0  0
   19.0714  -14.5226    0.0000 N   0  0
   25.2632  -19.1736    0.0000 C   0  0
   24.0500  -19.8740    0.0000 C   0  0
   24.0500  -21.2767    0.0000 C   0  0
   25.2648  -21.9781    0.0000 C   0  0
   26.4780  -21.2777    0.0000 C   0  0
   26.4780  -19.8750    0.0000 C   0  0
   25.2645  -23.3542    0.0000 F   0  0
   26.6659  -17.7709    0.0000 C   0  0
   27.3519  -18.9589    0.0000 C   0  0
   28.7558  -18.9589    0.0000 C   0  0
   29.4473  -20.1562    0.0000 N   0  0
   30.8598  -20.1562    0.0000 C   0  0
   28.7606  -21.3455    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  9 10  1  0
  4  6  1  0
  8  9  1  0
 10 11  3  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C07572
HMDB05038
D07704
DB00215

> <Synonyms>
Citalopram
Citalopram
Citalopram (USP/INN)
 Citadur (TN)
Citalopram

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Citalopram

> <Canonical_Smiles>
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <MMDid>
4874

> <Molecular_Formula>
C20H21FN2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.1637912

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    0.6138   -0.0586    0.0000 C   0  0
   -0.0759   -0.4793    0.0000 N   0  0
    0.6138    0.7517    0.0000 C   0  0
    1.3207   -0.4621    0.0000 C   0  0
   -0.7828   -0.0931    0.0000 N   0  0
    1.3207    1.1552    0.0000 C   0  0
    2.0138   -0.0586    0.0000 C   0  0
   -1.4690   -0.5172    0.0000 C   0  0
    2.0138    0.7517    0.0000 C   0  0
   -2.1931   -0.1310    0.0000 C   0  0
   -1.4586   -1.3276    0.0000 C   0  0
    2.7138    1.1552    0.0000 S   0  0
   -2.8828   -0.5517    0.0000 C   0  0
   -2.2138    0.6828    0.0000 N   0  0
   -2.1483   -1.7552    0.0000 C   0  0
    3.5103    1.6897    0.0000 N   0  0
    2.2862    2.0000    0.0000 O   0  0
    3.2207    0.4069    0.0000 O   0  0
   -2.8586   -1.3655    0.0000 C   0  0
   -3.5483   -1.7897    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  2  0
 12 18  2  0
 13 19  1  0
 19 20  1  0
  7  9  1  0
 15 19  2  0
M  END
> <Source_Id>
C07573

> <Synonyms>
Prontosil
 Sulfamidochrysoidine
 Prontosil rubrum

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prontosil

> <Canonical_Smiles>
Nc1ccc(N=Nc2ccc(cc2)S(=O)(=O)N)c(N)c1

> <MMDid>
4875

> <Molecular_Formula>
C12H13N5O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.078996

$$$$

  SciTegic01210910582D

 34 33  0  0  0  0            999 V2000
   -1.3448   -0.5897    0.0000 N   0  0
   -2.0448   -0.1828    0.0000 C   0  0
   -0.6655   -0.1207    0.0000 C   0  0
   -1.1310   -1.3690    0.0000 N   0  0
   -2.0448    0.6241    0.0000 C   0  0
   -2.7448   -0.5897    0.0000 C   0  0
   -0.0345   -0.6517    0.0000 C   0  0
   -0.6241    0.7034    0.0000 O   0  0
   -0.3207   -1.4069    0.0000 C   0  0
   -2.7448    1.0276    0.0000 C   0  0
   -3.4448   -0.1828    0.0000 C   0  0
    0.6862   -0.2241    0.0000 N   0  0
    0.1241   -2.0897    0.0000 C   0  0
   -3.4448    0.6241    0.0000 C   0  0
    1.3897   -0.6310    0.0000 N   0  0
   -0.2379   -2.8103    0.0000 O   0  0
    0.8517   -2.0621    0.0000 O   0  5
   -4.1552    1.0276    0.0000 S   0  0
    2.0931   -0.2241    0.0000 C   0  0
   -3.7724    1.8655    0.0000 O   0  0
   -4.5483    0.0172    0.0000 O   0  0
   -5.0103    1.4103    0.0000 O   0  5
    2.0931    0.5793    0.0000 C   0  0
    2.7931   -0.6310    0.0000 C   0  0
    2.7931    0.9862    0.0000 C   0  0
    3.4897   -0.2241    0.0000 C   0  0
    3.4897    0.5793    0.0000 C   0  0
    4.1966    0.9862    0.0000 S   0  0
    3.7310    1.7793    0.0000 O   0  0
    4.6724    0.3103    0.0000 O   0  0
    4.8759    1.4069    0.0000 O   0  5
   -6.3724    1.4448    0.0000 Na  0  3
    1.5000   -2.6759    0.0000 Na  0  3
    5.9035    1.2828    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  7  9  1  0
 11 14  2  0
 26 27  1  0
M  CHG  6  17  -1  22  -1  31  -1  32   1  33   1  34   1
M  END
> <Source_Id>
C07574

> <Synonyms>
Tartrazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tartrazine

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)[O-])c3ccc(cc3)S(=O)(=O)[O-]

> <MMDid>
4876

> <Molecular_Formula>
C16H9N4Na3O9S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.950408

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   32.0600  -17.1739    0.0000 C   0  0
   30.8542  -17.8789    0.0000 C   0  0
   33.2715  -17.8789    0.0000 N   0  0
   33.2715  -16.4633    0.0000 C   0  0
   30.8425  -16.4749    0.0000 C   0  0
   30.8542  -19.2769    0.0000 C   0  0
   29.6484  -17.1739    0.0000 C   0  0
   33.2715  -19.2769    0.0000 C   0  0
   34.4833  -17.1739    0.0000 C   0  0
   33.2658  -15.0595    0.0000 C   0  0
   30.8368  -15.0711    0.0000 C   0  0
   29.6484  -19.9759    0.0000 C   0  0
   28.4309  -17.8789    0.0000 C   0  0
   34.4833  -19.9700    0.0000 C   0  0
   35.6948  -17.8789    0.0000 C   0  0
   32.0483  -14.3721    0.0000 C   0  0
   28.4309  -19.2769    0.0000 C   0  0
   35.6948  -19.2769    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  1  0
 11 16  1  0
 13 17  2  0
 15 18  1  0
M  END
> <Source_Id>
C07575
DB03575

> <Synonyms>
Phencyclidine
Phencyclidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phencyclidine

> <Canonical_Smiles>
C1CCN(CC1)C2(CCCCC2)c3ccccc3

> <MMDid>
4877

> <Molecular_Formula>
C17H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.198699

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -0.0414    0.7207    0.0000 C   0  0
   -0.0517    1.5448    0.0000 C   0  0
    0.7345    0.4690    0.0000 C   0  0
   -0.7517    0.3000    0.0000 C   0  0
    0.7276    1.8000    0.0000 N   0  0
   -0.7690    1.9448    0.0000 C   0  0
    1.2172    1.1345    0.0000 C   0  0
    0.9897   -0.3172    0.0000 C   0  0
   -1.4690    0.7069    0.0000 C   0  0
   -0.7448   -0.5310    0.0000 O   0  0
   -1.4793    1.5310    0.0000 C   0  0
    1.8000   -0.4897    0.0000 C   0  0
   -1.4586   -0.9483    0.0000 P   0  0
    2.0517   -1.2793    0.0000 N   0  0
   -2.1793   -1.3586    0.0000 O   0  0
   -1.0517   -1.6621    0.0000 O   0  0
   -1.8793   -0.2241    0.0000 O   0  0
    2.8621   -1.4483    0.0000 C   0  0
    1.4966   -1.8931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  1  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C07576

> <Synonyms>
Psilocybin
 Psilocybine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psilocybin

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12

> <MMDid>
4878

> <Molecular_Formula>
C12H17N2O4P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.092595

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.9207    0.2379    0.0000 C   0  0
   -1.3414   -0.4759    0.0000 C   0  0
   -0.0862    0.2276    0.0000 C   0  0
   -1.4724    0.8655    0.0000 O   0  0
   -0.9345   -1.2103    0.0000 C   0  0
   -2.1517   -0.2897    0.0000 O   0  0
    0.3172   -0.4897    0.0000 C   0  0
   -2.2379    0.5276    0.0000 C   0  0
   -0.1034   -1.2103    0.0000 C   0  0
    1.1310   -0.4897    0.0000 C   0  0
    1.5414    0.2241    0.0000 C   0  0
    2.3586    0.2241    0.0000 N   0  0
    1.1310    0.9276    0.0000 C   0  0
    2.7655    0.9310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C07577
DB01454

> <Synonyms>
3,4-Methylenedioxymethamphetamine
 N-Methyl-3,4-methylenedioxyamphetamine
3,4-Methylenedioxymethamphetamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3,4-Methylenedioxymethamphetamine

> <Canonical_Smiles>
CNC(C)Cc1ccc2OCOc2c1

> <MMDid>
4879

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -1.0931    0.5897    0.0000 C   0  0
   -0.3759    0.1793    0.0000 C   0  0
   -1.8069    0.1759    0.0000 C   0  0  1  0  0  0
   -1.0931    1.4172    0.0000 C   0  0
   -0.3759   -0.6483    0.0000 C   0  0
    0.3414    0.5931    0.0000 C   0  0
   -2.5241    0.5897    0.0000 C   0  0
   -1.8035   -0.6517    0.0000 C   0  0
   -1.8069    1.8345    0.0000 C   0  0
    0.3448   -1.0655    0.0000 C   0  0
   -0.3793   -1.4724    0.0000 O   0  0
    1.0621    0.1828    0.0000 C   0  0
    0.3414    1.4241    0.0000 O   0  0
   -2.5241    1.4172    0.0000 C   0  0
   -1.0897   -1.0690    0.0000 C   0  0
   -2.5241   -1.0724    0.0000 C   0  0
   -1.8035    2.6621    0.0000 C   0  0
    1.0621   -0.6483    0.0000 C   0  0
    1.7793   -1.0586    0.0000 C   0  0
    2.4966   -0.6414    0.0000 C   0  0
    3.2103   -1.0517    0.0000 C   0  0
    3.9241   -0.6379    0.0000 C   0  0
    4.6414   -1.0483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 14  1  0
 12 18  1  0
M  END
> <Source_Id>
C07578
LMPK13120001

> <Synonyms>
Cannabidiol
LMPK13120001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cannabidiol

> <Canonical_Smiles>
CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(=C)C)c(O)c1

> <MMDid>
4880

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -1.0310    0.5517    0.0000 C   0  0
   -0.3138    0.1448    0.0000 C   0  0
   -1.7448    0.1379    0.0000 C   0  0
   -1.0310    1.3828    0.0000 C   0  0
   -0.3103   -0.6897    0.0000 C   0  0
    0.4034    0.5586    0.0000 C   0  0
   -1.7414   -0.6931    0.0000 C   0  0
   -2.4621    0.5517    0.0000 C   0  0
   -1.7448    1.8000    0.0000 C   0  0
   -1.0276   -1.1035    0.0000 O   0  0
    0.4069   -1.1000    0.0000 C   0  0
    1.1241    0.1448    0.0000 C   0  0
    0.4034    1.3862    0.0000 O   0  0
   -1.7483   -1.5172    0.0000 C   0  0
   -2.4621   -0.2724    0.0000 C   0  0
   -2.4621    1.3828    0.0000 C   0  0
   -1.7414    2.6276    0.0000 C   0  0
    1.1241   -0.6828    0.0000 C   0  0
    1.8414   -1.0931    0.0000 C   0  0
    2.5586   -0.6759    0.0000 C   0  0
    3.2724   -1.0897    0.0000 C   0  0
    3.9862   -0.6724    0.0000 C   0  0
    4.7034   -1.0828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 10  1  0
  9 16  1  0
 12 18  1  0
M  END
> <Source_Id>
C07580
LMPK13120002

> <Synonyms>
Cannabinol
LMPK13120002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cannabinol

> <Canonical_Smiles>
CCCCCc1cc(O)c2c(OC(C)(C)c3ccc(C)cc23)c1

> <MMDid>
4881

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   -0.0069   -0.4103    0.0000 C   0  0
    0.0069    0.4172    0.0000 C   0  0
   -0.7241   -0.8207    0.0000 C   0  0
    0.7034   -0.8379    0.0000 N   0  0
   -0.7069    0.8379    0.0000 N   0  0
    0.7310    0.8172    0.0000 N   0  0
   -1.4379   -0.3966    0.0000 N   0  0
    1.4276   -0.4310    0.0000 C   0  0
   -1.4310    0.4310    0.0000 C   0  0
    1.4414    0.3931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07581
PTERIDINE-RING

> <Synonyms>
Pteridine
pteridine-ring

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pteridine

> <Canonical_Smiles>
c1cnc2ncncc2n1

> <MMDid>
4882

> <Molecular_Formula>
C6H4N4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.043596

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -2.0000   -0.2793    0.0000 C   0  0
   -2.0035   -1.1069    0.0000 C   0  0
   -1.2793    0.1345    0.0000 N   0  0
   -2.7138    0.1379    0.0000 C   0  0
   -1.2862   -1.5241    0.0000 N   0  0
   -2.7138   -1.5207    0.0000 N   0  0
   -0.5621   -0.2862    0.0000 C   0  0
   -3.4345   -0.2793    0.0000 N   0  0
   -2.7103    0.9655    0.0000 O   0  0
   -0.5655   -1.1138    0.0000 C   0  0
   -3.4345   -1.1069    0.0000 C   0  0
    0.1586    0.1276    0.0000 C   0  0
   -4.1517   -1.5207    0.0000 N   0  0
    0.8724   -0.2931    0.0000 N   0  0
    1.5931    0.1207    0.0000 C   0  0
    2.3069   -0.3000    0.0000 C   0  0
    1.5931    0.9517    0.0000 C   0  0
    3.0241    0.1138    0.0000 C   0  0
    2.3138    1.3586    0.0000 C   0  0
    3.0276    0.9448    0.0000 C   0  0
    3.7483    1.3552    0.0000 C   0  0
    4.4655    0.9379    0.0000 O   0  0
    3.7517    2.1828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  7 10  1  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C07582
DB04196

> <Synonyms>
Pteroic acid
Pteroic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pteroic acid

> <Canonical_Smiles>
Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)O)cnc2n1

> <MMDid>
4883

> <Molecular_Formula>
C14H12N6O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.097089

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    0.2034   -0.0034    0.0000 C   0  0
    1.0310   -0.0103    0.0000 C   0  0
   -0.2897   -0.6690    0.0000 C   0  0
   -0.2759    0.6724    0.0000 C   0  0
    1.4345   -0.7379    0.0000 C   0  0
    1.4517    0.7000    0.0000 C   0  0
   -1.0759   -0.4000    0.0000 C   0  0
   -0.0448   -1.4586    0.0000 O   0  0
   -1.0655    0.4276    0.0000 C   0  0
   -0.0103    1.4586    0.0000 O   0  0
    2.2655   -0.7448    0.0000 C   0  0
    2.2793    0.6897    0.0000 C   0  0
   -1.7966   -0.8069    0.0000 C   0  0
   -1.7793    0.8483    0.0000 C   0  0
    2.6862   -0.0310    0.0000 C   0  0
   -2.5103   -0.3862    0.0000 C   0  0
   -2.5035    0.4448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  2  0
 13 16  2  0
 14 17  2  0
  7  9  2  0
 12 15  1  0
 16 17  1  0
M  END
> <Source_Id>
C07584
DB00498

> <Synonyms>
Phenindione
 2-Phenyl-1,3-indandione
Phenindione

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenindione

> <Canonical_Smiles>
O=C1C(C(=O)c2ccccc12)c3ccccc3

> <MMDid>
4884

> <Molecular_Formula>
C15H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.06808

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.7759   -0.0724    0.0000 C   0  0
   -0.0586   -0.4862    0.0000 C   0  0
   -1.5069   -0.4655    0.0000 C   0  0
   -0.7552    0.7586    0.0000 C   0  0
    0.6552   -0.0759    0.0000 N   0  0
   -0.0586   -1.3138    0.0000 O   0  0
   -2.2138   -0.0310    0.0000 C   0  0
   -1.4621    1.1897    0.0000 C   0  0
    1.3724   -0.4862    0.0000 N   0  0
   -2.1897    0.7931    0.0000 N   0  0
    2.0931   -0.0759    0.0000 C   0  0
    2.8103   -0.4862    0.0000 C   0  0
    2.0931    0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  8 10  1  0
M  END
> <Source_Id>
C07585

> <Synonyms>
N-Acetylisoniazid
 (N)1-Acetylisoniazid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylisoniazid

> <Canonical_Smiles>
CC(=O)NNC(=O)c1ccncc1

> <MMDid>
4885

> <Molecular_Formula>
C8H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.069477

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   29.4484  -16.2909    0.0000 C   0  0
   28.2595  -16.9903    0.0000 C   0  0
   30.7072  -16.9903    0.0000 C   0  0
   29.4484  -14.8923    0.0000 C   0  0
   27.0707  -16.2909    0.0000 C   0  0
   28.2595  -18.3889    0.0000 O   0  0
   31.8960  -16.2909    0.0000 C   0  0
   30.7072  -14.1930    0.0000 C   0  0
   25.8119  -16.9903    0.0000 C   0  0
   27.0707  -14.8923    0.0000 C   0  0
   31.8960  -14.8923    0.0000 C   0  0
   24.6230  -16.2909    0.0000 C   0  0
   25.8119  -14.1930    0.0000 C   0  0
   33.0849  -14.1930    0.0000 O   0  0
   24.6230  -14.8923    0.0000 C   0  0
   34.3437  -14.8923    0.0000 C   0  0
   23.4342  -14.1930    0.0000 Cl  0  0
   35.5325  -14.1930    0.0000 C   0  0
   36.7214  -14.8923    0.0000 O   0  0
   35.5325  -12.7943    0.0000 O   0  0
   37.9802  -14.1930    0.0000 C   0  0
   39.1690  -14.8923    0.0000 C   0  0
   37.9802  -12.7943    0.0000 C   0  0
   33.6444  -16.1035    0.0000 C   0  0
   35.0430  -16.1035    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  8 11  1  0
 13 15  1  0
 16 24  1  0
 16 25  1  0
M  END
> <Source_Id>
C07586
D00565
DB01039

> <Synonyms>
Fenofibrate
Fenofibrate (JAN/INN)
 Antara (TN)
 Lipantil (TN)
 Lipofen (TN)
 Tricor (TN)
 Triglide (TN)
Fenofibrate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Fenofibrate

> <Canonical_Smiles>
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2

> <MMDid>
4886

> <Molecular_Formula>
C20H21ClO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.11283771

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.5207   -0.5862    0.0000 C   0  0
   -0.5138    0.2379    0.0000 C   0  0
    0.1966   -0.9966    0.0000 C   0  0
   -1.2345   -1.0069    0.0000 C   0  0
    0.2034    0.6448    0.0000 N   0  0
   -1.2276    0.6586    0.0000 O   0  0
    0.2069   -1.8276    0.0000 C   0  0
    0.9103   -0.5793    0.0000 O   0  0
   -1.2345   -1.8379    0.0000 C   0  0
    0.2103    1.4724    0.0000 C   0  0
   -0.5103   -2.2483    0.0000 C   0  0
    0.9310    1.8862    0.0000 C   0  0
    1.6448    1.4655    0.0000 O   0  0
    0.9379    2.7138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  9 11  2  0
M  END
> <Source_Id>
C07588
HMDB00840

> <Synonyms>
Salicyluric acid
 Salicylurate
 N-(2-Hydroxybenzoyl)-glycine
Salicyluric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Salicyluric acid

> <Canonical_Smiles>
OC(=O)CNC(=O)c1ccccc1O

> <MMDid>
4887

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   23.9550  -17.9615    0.0000 C   0  0
   25.3545  -17.9615    0.0000 C   0  0
   23.0687  -16.8419    0.0000 N   0  0
   21.7625  -17.2618    0.0000 N   0  0
   21.7625  -18.6613    0.0000 C   0  0
   23.0687  -19.0811    0.0000 C   0  0
   25.3545  -19.3610    0.0000 F   0  0
   26.7540  -17.9615    0.0000 F   0  0
   25.3545  -16.5620    0.0000 F   0  0
   18.1237  -15.1625    0.0000 C   0  0
   18.1237  -16.5620    0.0000 C   0  0
   19.3366  -17.2618    0.0000 C   0  0
   20.5496  -16.5620    0.0000 C   0  0
   20.5496  -15.1625    0.0000 C   0  0
   19.3366  -14.4628    0.0000 C   0  0
   18.1237  -19.3610    0.0000 C   0  0
   18.1237  -20.7606    0.0000 C   0  0
   19.3366  -21.4603    0.0000 C   0  0
   20.5496  -20.7606    0.0000 C   0  0
   20.5496  -19.3610    0.0000 C   0  0
   19.3366  -18.6613    0.0000 C   0  0
   16.9109  -21.4603    0.0000 C   0  0
   16.9109  -14.4628    0.0000 S   0  0
   17.6106  -13.2498    0.0000 O   0  0
   16.2111  -15.6756    0.0000 O   0  0
   15.6979  -13.7630    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  2  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 20  5  1  0
 17 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
M  END
> <Source_Id>
C07589
HMDB05014
D00567
DB00482

> <Synonyms>
Celecoxib
Celecoxib
Celecoxib (JAN/USAN/INN)
 Celebrex (TN)
Celecoxib

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Celecoxib

> <Canonical_Smiles>
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

> <MMDid>
4888

> <Molecular_Formula>
C17H14F3N3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.0758826

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   29.9147  -19.5829    0.0000 O   0  0
   29.0770  -18.4195    0.0000 C   0  0
   27.7739  -18.8384    0.0000 C   0  0
   27.7739  -20.2810    0.0000 C   0  0
   29.0770  -20.6999    0.0000 C   0  0
   29.5424  -22.0030    0.0000 O   0  0
   24.1439  -20.9791    0.0000 C   0  0
   24.1439  -22.3753    0.0000 C   0  0
   25.3539  -23.0734    0.0000 C   0  0
   26.5638  -22.3753    0.0000 C   0  0
   26.5638  -20.9791    0.0000 C   0  0
   25.3539  -20.2810    0.0000 C   0  0
   24.1439  -16.7441    0.0000 C   0  0
   24.1439  -18.1403    0.0000 C   0  0
   25.3539  -18.8384    0.0000 C   0  0
   26.5638  -18.1403    0.0000 C   0  0
   26.5638  -16.7441    0.0000 C   0  0
   25.3539  -16.0460    0.0000 C   0  0
   22.9338  -16.0460    0.0000 S   0  0
   23.6319  -14.8359    0.0000 O   0  0
   22.1892  -17.2560    0.0000 O   0  0
   21.6772  -15.3479    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16  3  1  0
 13 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
M  END
> <Source_Id>
C07590
D00568
DB00533

> <Synonyms>
Rofecoxib
Rofecoxib (JAN/USAN/INN)
 Vioxx (TN)
Rofecoxib

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Rofecoxib

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

> <MMDid>
4889

> <Molecular_Formula>
C17H14O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.061281

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   25.7820  -18.4927    0.0000 C   0  0
   25.7820  -19.8967    0.0000 C   0  0
   24.5704  -17.7937    0.0000 C   0  0
   26.9995  -17.7996    0.0000 N   0  0
   24.5704  -20.5957    0.0000 C   0  0
   23.3587  -18.4927    0.0000 C   0  0
   28.2112  -18.4927    0.0000 C   0  0
   23.3587  -19.8967    0.0000 C   0  0
   29.4169  -17.7996    0.0000 C   0  0
   28.2112  -19.8967    0.0000 O   0  0
   22.1412  -20.6014    0.0000 O   0  0
   20.9296  -19.8967    0.0000 C   0  0
   19.7238  -20.6014    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  6  8  2  0
M  END
> <Source_Id>
C07591
DB03783

> <Synonyms>
Phenacetin
 Acetophenetidin
Phenacetin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenacetin

> <Canonical_Smiles>
CCOc1ccc(NC(=O)C)cc1

> <MMDid>
4890

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   24.2478  -17.8139    0.0000 C   0  0
   23.4047  -16.6897    0.0000 C   0  0
   23.7560  -15.3547    0.0000 C   0  0
   25.6531  -17.8139    0.0000 C   0  0
   26.2855  -15.4249    0.0000 C   0  0
   26.5665  -16.7599    0.0000 C   0  0  1  0  0  0
   22.7021  -14.3710    0.0000 C   0  0
   21.3671  -14.7926    0.0000 C   0  0
   21.0158  -16.1276    0.0000 C   0  0
   22.0698  -17.1113    0.0000 C   0  0
   22.9832  -12.9657    0.0000 O   0  0
   20.3835  -13.8089    0.0000 O   0  0
   19.6808  -16.5491    0.0000 O   0  0
   25.0496  -14.7559    0.0000 C   0  0
   24.7816  -13.3324    0.0000 C   0  0
   25.7262  -12.3959    0.0000 C   0  0
   27.1396  -12.3717    0.0000 C   0  0
   27.9507  -13.5299    0.0000 C   0  0
   27.5622  -14.8377    0.0000 C   0  0
   18.6442  -15.6002    0.0000 C   0  0
   20.7471  -12.4515    0.0000 C   0  0
   24.3143  -12.5154    0.0000 C   0  0
   29.3587  -13.5119    0.0000 O   0  0
   27.7928  -11.1651    0.0000 O   0  0
   29.1664  -11.1969    0.0000 C   0  0
   27.9270  -17.1121    0.0000 N   0  0
   29.1062  -16.3876    0.0000 C   0  0
   30.3329  -17.0467    0.0000 C   0  0
   29.1333  -14.9844    0.0000 O   0  0
  1  4  1  0
  2  3  1  0
  4  6  1  0
  1  2  1  0
  5  6  1  0
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 16 17  2  0
 17 18  1  0
 15 16  1  0
  5 19  2  0
 14 15  2  0
 18 19  1  0
  3 14  1  0
 14  5  1  0
 13 20  1  0
 12 21  1  0
 11 22  1  0
 18 23  2  0
 17 24  1  0
 24 25  1  0
  6 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C07592
DB01394

> <Synonyms>
Colchicine
Colchicine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Colchicine

> <Canonical_Smiles>
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C

> <MMDid>
4891

> <Molecular_Formula>
C22H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.168189

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   26.3900  -40.6700    0.0000 C   0  0
   26.3900  -42.0700    0.0000 C   0  0
   27.6024  -42.7700    0.0000 C   0  0
   28.8149  -42.0700    0.0000 C   0  0  2  0  0  0
   28.8149  -40.6700    0.0000 C   0  0  2  0  0  0
   27.6024  -39.9700    0.0000 O   0  0
   25.1776  -39.9700    0.0000 C   0  0
   23.9651  -40.6700    0.0000 C   0  0
   23.9651  -42.0700    0.0000 C   0  0
   25.1776  -42.7700    0.0000 C   0  0
   30.0273  -42.7700    0.0000 C   0  0
   31.2397  -42.0700    0.0000 C   0  0
   31.2397  -40.6700    0.0000 O   0  0
   30.0273  -39.9700    0.0000 C   0  0
   30.0273  -44.1700    0.0000 C   0  0
   31.2397  -44.8700    0.0000 C   0  0
   32.4522  -44.1700    0.0000 C   0  0
   32.4522  -42.7700    0.0000 C   0  0
   33.6853  -44.8822    0.0000 O   0  0
   34.8915  -44.1860    0.0000 C   0  0
   31.2397  -46.2699    0.0000 O   0  0
   32.4374  -46.9614    0.0000 C   0  0
   27.6024  -44.1698    0.0000 O   0  0
   24.8865  -38.6006    0.0000 C   0  0
   23.4941  -38.4542    0.0000 C   0  0  1  0  0  0
   22.9247  -39.7332    0.0000 O   0  0
   22.7902  -37.2353    0.0000 C   0  0
   21.4200  -37.2356    0.0000 C   0  0
   23.4950  -36.0135    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  6
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  5 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
  3 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
  8 26  1  0
 25 27  1  1
 27 28  2  0
 27 29  1  0
M  END
> <Source_Id>
C07593

> <Synonyms>
Rotenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rotenone

> <Canonical_Smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C

> <MMDid>
4892

> <Molecular_Formula>
C23H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.14164

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   21.3350  -20.1498    0.0000 C   0  0  2  0  0  0
   22.7390  -20.1381    0.0000 C   0  0  2  0  0  0
   22.0311  -18.9213    0.0000 C   0  0
   20.1240  -19.4477    0.0000 C   0  0
   23.9500  -19.4420    0.0000 C   0  0
   21.3233  -17.7103    0.0000 C   0  0
   22.7273  -17.7103    0.0000 C   0  0
   18.9130  -20.1440    0.0000 C   0  0
   25.1551  -20.1381    0.0000 O   0  0
   23.9500  -18.0379    0.0000 O   0  0
   18.9072  -21.5481    0.0000 C   0  0
   17.7079  -19.4477    0.0000 C   0  0
   26.3720  -19.4420    0.0000 C   0  0  2  0  0  0
   27.7701  -19.4420    0.0000 C   0  0
   25.9390  -18.1081    0.0000 C   0  0
   28.2088  -18.1081    0.0000 C   0  0
   28.5950  -20.5710    0.0000 C   0  0
   27.0739  -17.2833    0.0000 C   0  0
   29.4141  -17.4061    0.0000 C   0  0
   27.0739  -15.8850    0.0000 O   0  0
   30.6191  -18.1022    0.0000 C   0  0
   31.8301  -17.4061    0.0000 C   0  0
   31.8327  -16.0065    0.0000 C   0  0
   33.0462  -15.3089    0.0000 C   0  0
  2  5  1  6
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
  8 12  1  0
 13  9  1  1
 13 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
  2  3  1  0
 16 18  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
 22 23  1  0
 23 24  2  0
M  END
> <Source_Id>
C07594

> <Synonyms>
Pyrethrin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrethrin I

> <Canonical_Smiles>
CC(=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C)C

> <MMDid>
4893

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 26 25  0  0  0  0            999 V2000
   -1.7379    0.4069    0.0000 N   0  3
   -2.4552    0.8207    0.0000 C   0  0
   -1.7379   -0.4241    0.0000 C   0  0
   -1.0207    0.8207    0.0000 C   0  0
   -3.1759    0.4069    0.0000 C   0  0
   -2.4552    1.6517    0.0000 C   0  0
   -2.4552   -0.8379    0.0000 C   0  0
   -0.3069    0.4034    0.0000 O   0  0
   -3.1759   -0.4241    0.0000 C   0  0
   -1.7345    2.0621    0.0000 N   0  0
    0.4138    0.8207    0.0000 C   0  0
   -3.8931   -0.8379    0.0000 C   0  0
   -1.0172    1.6483    0.0000 O   0  0
    1.1310    0.4034    0.0000 N   0  3
   -4.6138   -0.4241    0.0000 N   0  0
    1.1276   -0.4241    0.0000 C   0  0
    1.8483    0.8207    0.0000 C   0  0
   -5.3310   -0.8379    0.0000 O   0  0
    1.8448   -0.8379    0.0000 C   0  0
    2.5655    0.4034    0.0000 C   0  0
    2.5655   -0.4241    0.0000 C   0  0
    3.2828   -0.8379    0.0000 C   0  0
    4.0034   -0.4241    0.0000 N   0  0
    3.2828   -1.6655    0.0000 O   0  0
    6.5207   -0.3862    0.0000 I   0  5
    6.5207   -1.8862    0.0000 I   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7  9  1  0
 20 21  1  0
M  CHG  4   1   1  14   1  25  -1  26  -1
M  END
> <Source_Id>
C07596

> <Synonyms>
HLo7

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HLo7

> <Canonical_Smiles>
[I-].[I-].NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N/O)cc1

> <MMDid>
4894

> <Molecular_Formula>
C15H17I2N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.936991

$$$$

  SciTegic01210910582D

 40 41  0  0  0  0            999 V2000
   -0.3793    2.7828    0.0000 Fe  0  1
   -0.9483   -0.0069    0.0000 O   0  0
    4.3724    0.2759    0.0000 O   0  0
   -4.8069    2.7828    0.0000 O   0  0
   -0.9483   -0.5655    0.0000 N   0  0
    4.3724   -0.2862    0.0000 N   0  0
   -4.8069    2.2241    0.0000 N   0  0
   -1.4276   -0.2862    0.0000 C   0  0
   -0.4621   -0.2862    0.0000 C   0  0
    3.8862   -0.5655    0.0000 C   0  0
    4.8517   -0.5655    0.0000 C   0  0
   -4.3241    1.9483    0.0000 C   0  0
   -5.2966    1.9483    0.0000 C   0  0
   -1.9069   -0.5655    0.0000 C   0  0
   -1.4276    0.2759    0.0000 O   0  0
    0.0241   -0.5655    0.0000 C   0  0
    3.4069   -0.2862    0.0000 C   0  0
    3.8862   -1.1207    0.0000 O   0  0
    4.8517   -1.1207    0.0000 C   0  0
   -4.3241    1.3862    0.0000 C   0  0
   -5.7655    2.2241    0.0000 C   0  0
   -5.2966    1.3862    0.0000 O   0  0
   -2.3931   -0.2862    0.0000 C   0  0
    0.5034   -0.2862    0.0000 C   0  0
    2.9207   -0.5655    0.0000 C   0  0
    5.3379   -1.4034    0.0000 C   0  0
   -3.8448    1.1069    0.0000 C   0  0
   -2.8759   -0.5655    0.0000 C   0  0
    0.9931   -0.5655    0.0000 C   0  0
    2.4379   -0.2862    0.0000 C   0  0
    5.3379   -1.9552    0.0000 C   0  0
   -3.8448    0.5448    0.0000 C   0  0
   -3.3586   -0.2862    0.0000 N   0  0
   -2.8759   -1.1207    0.0000 O   0  0
    1.4724   -0.2862    0.0000 C   0  0
    1.9517   -0.5655    0.0000 N   0  0
    2.4379    0.2759    0.0000 O   0  0
    5.8172   -2.2414    0.0000 C   0  0
   -3.3586    0.2759    0.0000 C   0  0
    5.8172   -2.8000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  2  0
 14 23  1  0
 16 24  1  0
 17 25  1  0
 19 26  1  0
 20 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  2  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 32 39  1  0
 38 40  1  0
 33 39  1  0
 35 36  1  0
M  CHG  1   1   3
M  END
> <Source_Id>
C07597

> <Synonyms>
Ferroxamine
 Ferrioxamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferroxamine

> <Canonical_Smiles>
CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe+3](O1)O2

> <MMDid>
4895

> <Molecular_Formula>
C25H45FeN6O8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
611.2711508

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   26.8515  -16.3797    0.0000 C   0  0
   25.6485  -17.0803    0.0000 C   0  0
   28.0659  -17.0744    0.0000 C   0  0
   26.8515  -14.9783    0.0000 S   0  0
   24.4341  -16.3856    0.0000 C   0  0
   25.6485  -18.4817    0.0000 S   0  0
   29.2805  -16.3739    0.0000 O   0  0
   28.0718  -18.4758    0.0000 O   0  0
   23.2195  -17.0861    0.0000 O   0  0
   24.4282  -14.9842    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C07598
D00572
DB00566

> <Synonyms>
Succimer
 meso-2,3-Dimercaptosuccinic acid
Succimer (USAN/INN)
 meso-Dimercaptosuccinic acid
 Chemet (TN)
Succimer

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Succimer

> <Canonical_Smiles>
OC(=O)C(S)C(S)C(=O)O

> <MMDid>
4896

> <Molecular_Formula>
C4H6O4S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.970752

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   24.3932  -18.4007    0.0000 C   0  0
   24.3290  -16.9968    0.0000 C   0  0
   25.5398  -19.0966    0.0000 N   0  0
   22.9896  -18.8276    0.0000 N   0  0
   25.5398  -16.3007    0.0000 C   0  0
   22.9954  -16.5580    0.0000 C   0  0
   26.7505  -18.4007    0.0000 C   0  0
   22.1707  -17.6928    0.0000 N   0  0
   26.7505  -16.9968    0.0000 N   0  0
   25.5398  -14.9028    0.0000 O   0  0
   27.9613  -19.0966    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  6  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C07599

> <Synonyms>
Alloxanthine
 Oxipurinol
 Oxypurinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alloxanthine

> <Canonical_Smiles>
Oc1nc(O)c2cn[nH]c2n1

> <MMDid>
4897

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.3172   -0.0897    0.0000 S   0  0
    0.3966    0.3241    0.0000 S   0  0
   -1.0345    0.3207    0.0000 C   0  0
   -0.3207   -0.9207    0.0000 O   0  0
    1.1138   -0.0897    0.0000 C   0  0
   -1.7483   -0.0966    0.0000 C   0  0
    1.8310    0.3241    0.0000 C   0  0
   -2.4655    0.3172    0.0000 C   0  0
    2.5448   -0.0897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
M  END
> <Source_Id>
C07600

> <Synonyms>
Allicin
 2-Propene-1-sulfinothioic acid S-2-propenyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allicin

> <Canonical_Smiles>
C=CCSS(=O)CC=C

> <MMDid>
4898

> <Molecular_Formula>
C6H10OS2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.017307

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
   -0.0379   -0.3207    0.0000 C   0  0
   -0.7000   -0.8034    0.0000 C   0  0  2  0  0  0
    0.5069    0.2828    0.0000 C   0  0
    0.3690   -1.0276    0.0000 C   0  0  1  0  0  0
   -0.2862    0.4724    0.0000 C   0  0
   -1.3724   -0.3172    0.0000 C   0  0  2  0  0  0
    0.5586   -0.3345    0.0000 O   0  0
   -0.6966   -1.6276    0.0000 C   0  0
    1.3276    0.2828    0.0000 C   0  0  2  0  0  0
    1.2552   -0.0483    0.0000 C   0  0  1  0  0  0
    0.2517    1.0621    0.0000 C   0  0  2  0  0  0
    1.1690   -0.8621    0.0000 C   0  0
    0.0310   -1.7828    0.0000 O   0  0
   -1.1172    0.4724    0.0000 C   0  0  1  0  0  0
   -2.2034   -0.3172    0.0000 C   0  0  1  0  0  0
   -1.5897   -1.1138    0.0000 O   0  0
   -1.3379   -2.1483    0.0000 O   0  0
    1.5793    1.0655    0.0000 O   0  0
    2.0483    0.1690    0.0000 C   0  0
    0.9172    1.5448    0.0000 C   0  0
    0.2483    1.8897    0.0000 O   0  0
   -1.7897    0.9621    0.0000 O   0  0
   -2.4655    0.4724    0.0000 C   0  0
   -2.4241   -1.1138    0.0000 C   0  0
    2.4931   -0.5241    0.0000 C   0  0
    2.7483    0.6069    0.0000 C   0  0
    2.8586   -0.0414    0.0000 C   0  0
    0.9172    2.3724    0.0000 O   0  0
   -3.2483    0.7241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  1
  4 13  1  0
 14  5  1  1
  6 15  1  0
  6 16  1  6
  8 17  2  0
  9 18  1  0
 10 19  1  6
 11 20  1  0
 11 21  1  1
 14 22  1  0
 15 23  1  0
 15 24  1  6
 19 25  1  0
 19 26  1  0
 19 27  1  0
 20 28  2  0
 23 29  2  0
  6 14  1  0
  9  7  1  1
  8 13  1  0
 10 12  1  0
 18 20  1  0
 22 23  1  0
M  END
> <Source_Id>
C07601
LMPR0104540001

> <Synonyms>
Ginkgolide A
LMPR0104540001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ginkgolide A

> <Canonical_Smiles>
C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O

> <MMDid>
4899

> <Molecular_Formula>
C20H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.142035

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
   -0.0241   -0.3172    0.0000 C   0  0
   -0.6862   -0.8000    0.0000 C   0  0  2  0  0  0
    0.5207    0.2862    0.0000 C   0  0
    0.3828   -1.0276    0.0000 C   0  0  1  0  0  0
   -0.2724    0.4759    0.0000 C   0  0  2  0  0  0
   -1.3586   -0.3138    0.0000 C   0  0  2  0  0  0
    0.5759   -0.3310    0.0000 O   0  0
   -0.6828   -1.6241    0.0000 C   0  0
    1.3414    0.2862    0.0000 C   0  0  2  0  0  0
    1.2690   -0.0448    0.0000 C   0  0  1  0  0  0
    0.2690    1.0655    0.0000 C   0  0  2  0  0  0
    1.1828   -0.8586    0.0000 C   0  0
    0.0448   -1.7793    0.0000 O   0  0
   -1.1035    0.4759    0.0000 C   0  0  1  0  0  0
   -0.4414   -0.0897    0.0000 O   0  0
   -2.1862   -0.3138    0.0000 C   0  0  1  0  0  0
   -1.5759   -1.1103    0.0000 O   0  0
   -1.3241   -2.1448    0.0000 O   0  0
    1.5966    1.0690    0.0000 O   0  0
    2.0621    0.1724    0.0000 C   0  0
    0.9310    1.5483    0.0000 C   0  0
    0.2621    1.8931    0.0000 O   0  0
   -1.7759    0.9655    0.0000 O   0  0
   -2.4483    0.4759    0.0000 C   0  0
   -2.4069   -1.1103    0.0000 C   0  0
    2.5103   -0.5207    0.0000 C   0  0
    2.7621    0.6103    0.0000 C   0  0
    2.8724   -0.0379    0.0000 C   0  0
    0.9310    2.3759    0.0000 O   0  0
   -3.2345    0.7276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  1
  4 13  1  0
  5 14  1  0
  5 15  1  6
  6 16  1  0
  6 17  1  6
  8 18  2  0
  9 19  1  0
 10 20  1  6
 11 21  1  0
 11 22  1  1
 14 23  1  1
 16 24  1  0
 16 25  1  6
 20 26  1  0
 20 27  1  0
 20 28  1  0
 21 29  2  0
 24 30  2  0
  6 14  1  0
  9  7  1  1
  8 13  1  0
 10 12  1  0
 19 21  1  0
 23 24  1  0
M  END
> <Source_Id>
C07602
LMPR0104540002

> <Synonyms>
Ginkgolide B
LMPR0104540002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ginkgolide B

> <Canonical_Smiles>
C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O

> <MMDid>
4900

> <Molecular_Formula>
C20H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.13695

$$$$

  SciTegic01210910582D

 31 36  0  0  0  0            999 V2000
   -0.0862   -0.2862    0.0000 C   0  0
    0.4621    0.3172    0.0000 C   0  0
   -0.7448   -0.7690    0.0000 C   0  0  2  0  0  0
    0.3207   -0.9931    0.0000 C   0  0  1  0  0  0
   -0.3345    0.5069    0.0000 C   0  0  2  0  0  0
    1.2828    0.3172    0.0000 C   0  0  2  0  0  0
    1.2103   -0.0138    0.0000 C   0  0  1  0  0  0
    0.2069    1.1000    0.0000 C   0  0  2  0  0  0
   -1.4172   -0.2828    0.0000 C   0  0  2  0  0  0
    0.5138   -0.2966    0.0000 O   0  0
   -0.7448   -1.5931    0.0000 C   0  0
    1.1207   -0.8241    0.0000 C   0  0  1  0  0  0
   -0.0172   -1.7448    0.0000 O   0  0
   -1.1621    0.5069    0.0000 C   0  0  1  0  0  0
   -0.5862   -0.0172    0.0000 O   0  0
    1.5345    1.1000    0.0000 O   0  0
    2.0000    0.2069    0.0000 C   0  0
    0.8690    1.5828    0.0000 C   0  0
    0.2000    1.9276    0.0000 O   0  0
   -2.2483   -0.2828    0.0000 C   0  0  1  0  0  0
   -1.6379   -1.0759    0.0000 O   0  0
   -1.3828   -2.1138    0.0000 O   0  0
    1.9207   -1.0138    0.0000 O   0  0
   -1.8379    0.9966    0.0000 O   0  0
    2.4483   -0.4862    0.0000 C   0  0
    2.7034    0.6414    0.0000 C   0  0
    2.8103   -0.0034    0.0000 C   0  0
    0.8690    2.4069    0.0000 O   0  0
   -2.5103    0.5069    0.0000 C   0  0
   -2.4690   -1.0759    0.0000 C   0  0
   -3.2966    0.7586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  1
  3 11  1  0
  4 12  1  0
  4 13  1  1
  5 14  1  0
  5 15  1  6
  6 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  1  1
  9 20  1  0
  9 21  1  6
 11 22  2  0
 12 23  1  1
 14 24  1  1
 17 25  1  0
 17 26  1  0
 17 27  1  0
 18 28  2  0
 20 29  1  0
 20 30  1  6
 29 31  2  0
  6 10  1  1
  7 12  1  0
  9 14  1  0
 11 13  1  0
 16 18  1  0
 24 29  1  0
M  END
> <Source_Id>
C07603
LMPR0104540003

> <Synonyms>
Ginkgolide C
 BN 52022
LMPR0104540003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ginkgolide C

> <Canonical_Smiles>
C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@@H]5OC(=O)[C@]3(O[C@@H]6OC(=O)[C@H](O)C46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <MMDid>
4901

> <Molecular_Formula>
C20H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.131865

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
   -0.1034   -0.2862    0.0000 C   0  0
   -0.7586   -0.7621    0.0000 C   0  0  2  0  0  0
    0.4379    0.3172    0.0000 C   0  0
    0.3000   -0.9897    0.0000 C   0  0  1  0  0  0
   -0.3517    0.5034    0.0000 C   0  0
   -1.4310   -0.2828    0.0000 C   0  0  2  0  0  0
    0.4897   -0.3000    0.0000 O   0  0
   -0.7586   -1.5862    0.0000 C   0  0
    1.2552    0.3172    0.0000 C   0  0  2  0  0  0
    1.1828   -0.0138    0.0000 C   0  0  1  0  0  0
    0.1828    1.0931    0.0000 C   0  0  2  0  0  0
    1.0966   -0.8207    0.0000 C   0  0  1  0  0  0
   -0.0345   -1.7379    0.0000 O   0  0
   -1.1759    0.5034    0.0000 C   0  0  1  0  0  0
   -2.2586   -0.2828    0.0000 C   0  0  1  0  0  0
   -1.6448   -1.0724    0.0000 O   0  0
   -1.3966   -2.1000    0.0000 O   0  0
    1.5103    1.0966    0.0000 O   0  0
    1.9690    0.2069    0.0000 C   0  0
    0.8483    1.5724    0.0000 C   0  0
    0.1793    1.9172    0.0000 O   0  0
    1.8897   -1.0103    0.0000 O   0  0
   -1.8448    0.9931    0.0000 O   0  0
   -2.5138    0.5034    0.0000 C   0  0
   -2.4759   -1.0724    0.0000 C   0  0
    2.4172   -0.4828    0.0000 C   0  0
    2.6655    0.6379    0.0000 C   0  0
    2.7759   -0.0069    0.0000 C   0  0
    0.8483    2.3931    0.0000 O   0  0
   -3.2966    0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  1
 14  5  1  1
  6 15  1  0
  6 16  1  6
  8 17  2  0
  9 18  1  0
 10 19  1  6
 11 20  1  0
 11 21  1  1
 12 22  1  1
 14 23  1  0
 15 24  1  0
 15 25  1  6
 19 26  1  0
 19 27  1  0
 19 28  1  0
 20 29  2  0
 24 30  2  0
  6 14  1  0
  9  7  1  1
  8 13  1  0
 10 12  1  0
 18 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C07604
LMPR0104540004

> <Synonyms>
Ginkgolide J
 BN 52024
LMPR0104540004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ginkgolide J

> <Canonical_Smiles>
C[C@@H]1C(=O)O[C@H]2CC34[C@@H]5OC(=O)[C@]3(O[C@@H]6OC(=O)[C@H](O)C46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <MMDid>
4902

> <Molecular_Formula>
C20H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.13695

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   -0.0379    0.2172    0.0000 C   0  0
   -0.7586   -0.2103    0.0000 C   0  0  1  0  0  0
    0.6034   -0.2103    0.0000 C   0  0  1  0  0  0
    0.7897    0.2724    0.0000 C   0  0  2  0  0  0
   -0.3379    1.0759    0.0000 C   0  0  2  0  0  0
   -0.4966   -1.0035    0.0000 C   0  0  2  0  0  0
   -0.7966   -0.6241    0.0000 C   0  0
   -1.5655    0.0138    0.0000 C   0  0
    0.3414   -1.0035    0.0000 C   0  0
    1.4069    0.0138    0.0000 C   0  0
    1.0207   -0.9276    0.0000 O   0  0
   -0.0379   -0.3759    0.0000 O   0  0
    1.0138    1.0793    0.0000 O   0  0
    0.3345    1.5690    0.0000 C   0  0
   -0.7621    1.8103    0.0000 O   0  0
   -1.2241   -1.4207    0.0000 O   0  0
   -1.2724   -0.7897    0.0000 O   0  0
   -1.9931   -0.7069    0.0000 C   0  0
    1.9207   -0.7069    0.0000 C   0  0
    2.2172   -0.2034    0.0000 C   0  0
    2.1345    0.4379    0.0000 C   0  0
    0.3276    2.4103    0.0000 O   0  0
   -2.8310   -0.7034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  6
  3 11  1  1
  4 12  1  1
  4 13  1  0
  5 14  1  0
  5 15  1  1
  6 16  1  6
  7 17  2  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 14 22  2  0
 18 23  2  0
  6  9  1  0
  7 12  1  0
 13 14  1  0
 16 18  1  0
M  END
> <Source_Id>
C07605

> <Synonyms>
Bilobalide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bilobalide

> <Canonical_Smiles>
CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]4OC(=O)[C@H](O)C134

> <MMDid>
4903

> <Molecular_Formula>
C15H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.10017

$$$$

  SciTegic01210910582D

 38 45  0  0  0  0            999 V2000
    0.0069    0.4138    0.0000 C   0  0
   -0.0069   -0.3897    0.0000 C   0  0
   -0.7138    0.8276    0.0000 C   0  0
    0.7172    0.8207    0.0000 C   0  0
   -0.7207   -0.8138    0.0000 C   0  0
    0.7138   -0.8241    0.0000 C   0  0
   -1.4345    0.4138    0.0000 C   0  0
   -0.7172    1.6552    0.0000 C   0  0
    1.4345    0.4069    0.0000 C   0  0
    0.7172    1.6483    0.0000 C   0  0
   -1.4310   -0.4103    0.0000 C   0  0
   -0.7103   -1.6414    0.0000 C   0  0
    1.4241   -0.4138    0.0000 C   0  0
    0.7103   -1.6552    0.0000 C   0  0
   -2.1483    0.8276    0.0000 C   0  0
    0.0034    2.0690    0.0000 C   0  0
   -1.4310    2.0724    0.0000 C   0  0
    2.1483    0.8103    0.0000 C   0  0
    1.4414    2.0586    0.0000 C   0  0
   -2.1414   -0.8345    0.0000 C   0  0
    0.0000   -2.0517    0.0000 C   0  0
   -1.4207   -2.0724    0.0000 C   0  0
    2.1345   -0.8276    0.0000 C   0  0
    1.4207   -2.0552    0.0000 C   0  0
   -2.1483    1.6552    0.0000 C   0  0
   -2.8690    0.4103    0.0000 C   0  0
    0.0103    2.8966    0.0000 O   0  0
   -1.4310    2.9000    0.0000 O   0  0
    2.1552    1.6345    0.0000 C   0  0
    2.8621    0.3897    0.0000 O   0  0
    1.4517    2.8862    0.0000 O   0  0
   -2.1483   -1.6621    0.0000 C   0  0
   -2.8655   -0.4172    0.0000 C   0  0
   -0.0069   -2.8828    0.0000 O   0  0
   -1.4069   -2.9000    0.0000 O   0  0
    2.1310   -1.6483    0.0000 C   0  0
    2.8517   -0.4138    0.0000 O   0  0
    1.4207   -2.8828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  7 15  2  0
  8 16  1  0
  8 17  1  0
  9 18  2  0
 10 19  1  0
 11 20  2  0
 12 21  1  0
 12 22  1  0
 13 23  2  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 16 27  2  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 21 34  2  0
 22 35  1  0
 23 36  1  0
 23 37  1  0
 24 38  1  0
  7 11  1  0
  9 13  1  0
 10 16  1  0
 14 21  1  0
 17 25  2  0
 19 29  2  0
 22 32  2  0
 24 36  2  0
M  END
> <Source_Id>
C07606
LMPK13040001

> <Synonyms>
Hypericin
LMPK13040001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hypericin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56

> <MMDid>
4904

> <Molecular_Formula>
C30H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.08452

$$$$

  SciTegic01210910582D

 85 90  0  0  0  0            999 V2000
   25.6231  -12.3737    0.0000 C   0  0
   25.1823  -13.6866    0.0000 C   0  0
   27.0110  -12.3737    0.0000 C   0  0
   24.9386  -11.1454    0.0000 C   0  0
   23.9915  -14.3710    0.0000 C   0  0
   26.3075  -14.5116    0.0000 C   0  0
   27.4328  -13.7053    0.0000 N   0  0
   27.7235  -11.1829    0.0000 C   0  0
   25.6419   -9.9451    0.0000 C   0  0
   24.0010  -15.7587    0.0000 C   0  0
   27.0390   -9.9639    0.0000 C   0  0
   22.7912  -16.4526    0.0000 N   0  0
   25.1918  -16.4431    0.0000 C   0  0
   21.6005  -15.7682    0.0000 C   0  0
   26.3826  -15.7587    0.0000 N   0  0
   25.1918  -17.8310    0.0000 O   0  0
   20.4097  -16.4619    0.0000 C   0  0
   21.6005  -14.3803    0.0000 O   0  0
   27.5736  -16.4339    0.0000 C   0  0
   20.4097  -17.8403    0.0000 C   0  0
   19.2094  -15.7774    0.0000 N   0  0
   28.7832  -15.7494    0.0000 C   0  0
   27.5829  -17.8215    0.0000 C   0  0
   21.6100  -18.5250    0.0000 C   0  0
   18.0091  -16.4714    0.0000 C   0  0
   29.9647  -16.4246    0.0000 N   0  0
   28.7832  -14.3615    0.0000 O   0  0
   28.7832  -18.5062    0.0000 O   0  0
   22.9122  -18.0686    0.0000 C   0  0
   21.6561  -19.9177    0.0000 N   0  0
   16.8276  -15.7774    0.0000 C   0  0
   18.0091  -17.8590    0.0000 O   0  0
   31.1650  -15.7399    0.0000 C   0  0
   23.7677  -19.1523    0.0000 N   0  0
   22.9822  -20.3105    0.0000 C   0  0
   16.8043  -14.4021    0.0000 N   0  0
   15.5190  -16.2039    0.0000 C   0  0
   31.1650  -14.3522    0.0000 C   0  0
   32.3745  -16.4246    0.0000 C   0  0
   15.5072  -13.9972    0.0000 C   0  0
   14.7153  -15.1138    0.0000 C   0  0
   32.3745  -13.6490    0.0000 C   0  0
   33.5560  -15.7211    0.0000 N   0  0
   32.3745  -17.8027    0.0000 O   0  0
   15.0666  -12.6707    0.0000 O   0  0
   33.5560  -14.3522    0.0000 C   0  0
   32.3557  -12.2611    0.0000 C   0  0
   34.7560  -16.4151    0.0000 C   0  0
   34.7560  -13.6490    0.0000 C   0  0
   33.5465  -11.5767    0.0000 C   0  0
   35.9471  -15.7211    0.0000 C   0  0
   34.7560  -12.2611    0.0000 C   0  0
   37.1475  -16.4058    0.0000 N   0  0
   35.9471  -14.3427    0.0000 O   0  0
   35.9471  -11.5672    0.0000 O   0  0
   38.3382  -15.7211    0.0000 C   0  0
   39.5478  -16.3871    0.0000 C   0  0
   38.3382  -14.3335    0.0000 C   0  0
   40.7481  -15.7119    0.0000 N   0  0
   39.5478  -17.7842    0.0000 O   0  0
   39.5478  -13.6303    0.0000 C   0  0
   41.9296  -16.3871    0.0000 C   0  0
   39.5385  -12.2424    0.0000 C   0  0
   40.7481  -14.3335    0.0000 C   0  0
   43.1299  -15.7024    0.0000 C   0  0
   41.9296  -17.7842    0.0000 C   0  0
   44.2644  -16.3871    0.0000 N   0  0
   43.1299  -14.3240    0.0000 O   0  0
   40.7481  -18.4592    0.0000 C   0  0
   45.6520  -16.3496    0.0000 C   0  0
   43.8706  -17.7092    0.0000 C   0  0
   40.7481  -19.8471    0.0000 C   0  0
   46.1116  -17.6529    0.0000 C   0  0
   46.8523  -15.6556    0.0000 C   0  0
   45.0051  -18.4967    0.0000 C   0  0
   39.5385  -20.5408    0.0000 N   0  0
   48.0433  -16.3496    0.0000 N   0  0
   46.8523  -14.2677    0.0000 O   0  0
   38.3287  -19.8471    0.0000 C   0  0
   48.0243  -19.2469    0.0000 C   0  0
   38.3287  -18.4499    0.0000 N   0  0
   37.1192  -20.5408    0.0000 N   0  0
   46.8243  -19.9409    0.0000 C   0  0
   46.8243  -21.3193    0.0000 N   0  0
   45.6240  -19.2469    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 29 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  0
 33 38  1  0
 33 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 39 44  2  0
 40 45  2  0
 42 46  2  0
 42 47  1  0
 43 48  1  0
 46 49  1  0
 47 50  2  0
 48 51  1  0
 49 52  2  0
 51 53  1  0
 51 54  2  0
 52 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  2  0
 58 61  1  0
 59 62  1  0
 61 63  1  0
 61 64  1  0
 62 65  1  0
 62 66  1  0
 65 67  1  0
 65 68  2  0
 66 69  1  0
 67 70  1  0
 67 71  1  0
 69 72  1  0
 70 73  1  0
 70 74  1  0
 71 75  1  0
 72 76  1  0
 74 77  1  0
 74 78  2  0
 76 79  1  0
 77 80  1  0
 79 81  1  0
 79 82  2  0
 80 83  1  0
 83 84  1  0
 83 85  2  0
  6  7  1  0
  9 11  1  0
 34 35  1  0
 40 41  1  0
 50 52  1  0
 73 75  1  0
M  END
> <Source_Id>
C07607

> <Synonyms>
Gonadorelin
 Gonadoliberin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gonadorelin

> <Canonical_Smiles>
CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc4c[nH]cn4)NC(=O)C5CCC(=O)N5)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N

> <MMDid>
4905

> <Molecular_Formula>
C55H75N17O13

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1181.573028

$$$$

  SciTegic01210910582D

 39 40  0  0  0  0            999 V2000
   -0.1276    0.9897    0.0000 C   0  0  2  0  0  0
    0.4483    0.4172    0.0000 C   0  0  1  0  0  0
   -0.1310   -0.1517    0.0000 C   0  0
   -0.9379    0.9897    0.0000 C   0  0
    0.5724    1.4000    0.0000 C   0  0
    0.4483   -0.3931    0.0000 C   0  0  2  0  0  0
    1.1483    0.8276    0.0000 C   0  0
    1.1483    0.0103    0.0000 C   0  0
   -0.9379   -0.9690    0.0000 C   0  0  2  0  0  0
   -0.8172    0.1414    0.0000 O   0  0
   -1.5138    0.4172    0.0000 C   0  0
   -0.9414    1.8035    0.0000 O   0  0
    0.5724    2.2103    0.0000 C   0  0
    1.3897    1.4000    0.0000 O   0  0
   -0.1276   -0.9690    0.0000 C   0  0
    1.1483   -0.8000    0.0000 C   0  0
    1.8517    0.4241    0.0000 C   0  0
   -1.5138   -0.3931    0.0000 C   0  0
   -0.9414   -1.7793    0.0000 C   0  0
   -2.2207    0.8241    0.0000 C   0  0
    1.2724    2.6241    0.0000 C   0  0
   -0.1345    2.6207    0.0000 C   0  0
    1.1448   -1.6138    0.0000 C   0  0
    2.5517    0.8310    0.0000 C   0  0
   -2.2207   -0.7966    0.0000 O   0  0
   -1.5207   -2.3552    0.0000 C   0  0
   -2.2276    1.6379    0.0000 C   0  0
    1.8483   -2.0172    0.0000 C   0  0
    3.2586    0.4276    0.0000 C   0  0
   -1.5276   -3.1690    0.0000 C   0  0
   -2.9345    2.0448    0.0000 C   0  0
    1.8448   -2.8310    0.0000 C   0  0
    2.5483   -1.6103    0.0000 C   0  0
    3.9586    0.8379    0.0000 C   0  0
    3.2517   -0.3828    0.0000 C   0  0
   -2.2310   -3.5724    0.0000 C   0  0
   -0.8207   -3.5759    0.0000 C   0  0
   -2.9379    2.8586    0.0000 C   0  0
   -3.6379    1.6414    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  9  3  1  1
  3 10  2  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
  6 15  1  0
  6 16  1  1
  7 17  1  0
  9 18  1  0
  9 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  2  0
 19 26  1  0
 20 27  1  0
 23 28  2  0
 24 29  2  0
 26 30  2  0
 27 31  2  0
 28 32  1  0
 28 33  1  0
 29 34  1  0
 29 35  1  0
 30 36  1  0
 30 37  1  0
 31 38  1  0
 31 39  1  0
  9 15  1  0
 11 18  1  0
M  END
> <Source_Id>
C07608

> <Synonyms>
Hyperforin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hyperforin

> <Canonical_Smiles>
CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O

> <MMDid>
4906

> <Molecular_Formula>
C35H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.38656

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.5000    0.1483    0.0000 C   0  0  1  0  0  0
    0.2172   -0.2759    0.0000 C   0  0  2  0  0  0
   -1.2069   -0.2655    0.0000 C   0  0  2  0  0  0
   -0.4931   -0.6690    0.0000 O   0  0
    0.9379    0.1414    0.0000 C   0  0  2  0  0  0
    0.3862   -1.0897    0.0000 O   0  0
   -1.9310    0.1483    0.0000 C   0  0
   -1.9310   -0.6724    0.0000 C   0  0
    1.5586   -0.4172    0.0000 C   0  0
    0.9414    0.9724    0.0000 C   0  0
    1.2172   -1.1759    0.0000 C   0  0
   -1.9310    0.9793    0.0000 C   0  0
    2.3690   -0.2448    0.0000 C   0  0
    0.2241    1.3862    0.0000 C   0  0
    1.6310   -1.8966    0.0000 O   0  0
   -1.2103    1.3897    0.0000 C   0  0
   -0.4966    0.9793    0.0000 C   0  0
    0.2172    0.5621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  1  0
 17 18  1  0
  3  4  1  6
  9 11  1  0
 16 17  2  0
M  END
> <Source_Id>
C07609
LMPR0103090002

> <Synonyms>
Parthenolide
LMPR0103090002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Parthenolide

> <Canonical_Smiles>
C\C\1=C/CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1

> <MMDid>
4907

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
    1.8448    0.4483    0.0000 C   0  0
    2.5621    0.0276    0.0000 C   0  0
    1.8483    1.2793    0.0000 C   0  0
    1.1241    0.0345    0.0000 O   0  0
    3.2759    0.4448    0.0000 C   0  0
    2.5517   -0.8000    0.0000 C   0  0
    1.1310    1.6931    0.0000 O   0  0
    2.5621    1.6965    0.0000 C   0  0
    0.4069    0.4552    0.0000 C   0  0
    3.9931    0.0241    0.0000 C   0  0
    3.2690   -1.2138    0.0000 C   0  0
    0.4103    1.2828    0.0000 C   0  0
    3.2793    1.2828    0.0000 O   0  0
   -0.3069    0.0379    0.0000 C   0  0
    3.9897   -0.8069    0.0000 C   0  0
    4.7138    0.4379    0.0000 O   0  0
   -0.3069    1.6965    0.0000 C   0  0
   -1.0207    0.4552    0.0000 C   0  0
    4.7069   -1.2207    0.0000 O   0  0
    5.4241    0.0207    0.0000 C   0  0
   -1.0207    1.2828    0.0000 C   0  0
   -1.7414    0.0379    0.0000 C   0  0
   -2.4586    0.4552    0.0000 O   0  0
   -1.7379   -0.7897    0.0000 C   0  0
   -3.1759    0.0345    0.0000 C   0  0
   -2.4552   -1.2034    0.0000 C   0  0
   -1.0207   -1.2000    0.0000 O   0  0
   -3.1759   -0.7897    0.0000 C   0  0
   -3.8931    0.4517    0.0000 C   0  0
   -2.4552   -2.0310    0.0000 O   0  0
   -3.8897   -1.2000    0.0000 C   0  0
   -4.6069    0.0345    0.0000 C   0  0
   -4.6069   -0.7897    0.0000 C   0  0
   -3.8897   -2.0310    0.0000 O   0  0
   -5.3276    0.4517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
 26 30  2  0
 28 31  1  0
 29 32  2  0
 31 33  2  0
 31 34  1  0
 32 35  1  0
  9 12  2  0
 11 15  1  0
 18 21  1  0
 26 28  1  0
 32 33  1  0
M  END
> <Source_Id>
C07610

> <Synonyms>
Silymarin
 Silibinin
 Silybin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Silymarin

> <Canonical_Smiles>
COc1cc(ccc1O)C2Oc3cc(ccc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O

> <MMDid>
4908

> <Molecular_Formula>
C25H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.1213

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.6310    0.0759    0.0000 C   0  0
    0.6276   -0.7517    0.0000 C   0  0
    1.3517    0.4862    0.0000 O   0  0
   -0.0828    0.4897    0.0000 C   0  0
    1.3448   -1.1724    0.0000 C   0  0
    2.0690    0.0690    0.0000 C   0  0
   -0.8000    0.0759    0.0000 C   0  0
    2.0655   -0.7621    0.0000 C   0  0
    1.3414   -2.0035    0.0000 O   0  0
    2.7793    0.4897    0.0000 O   0  0
   -1.5138    0.4897    0.0000 C   0  0
    2.0517   -2.4103    0.0000 C   0  0
   -1.5138    1.3172    0.0000 C   0  0
   -2.2310    0.0759    0.0000 C   0  0
   -2.2310    1.7345    0.0000 C   0  0
   -2.9483    0.4897    0.0000 C   0  0
   -2.9483    1.3172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
  6  8  1  0
 16 17  1  0
M  END
> <Source_Id>
C07611
DB01322

> <Synonyms>
Kavapyrone
Kava

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Kavapyrone

> <Canonical_Smiles>
COC1=CC(=O)OC(C1)\C=C\C2=CCCC=C2

> <MMDid>
4909

> <Molecular_Formula>
C14H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.109945

$$$$

  SciTegic01210910582D

 87 92  0  0  0  0            999 V2000
   19.3090  -17.1455    0.0000 C   0  0
   19.7209  -15.8141    0.0000 C   0  0
   18.1117  -17.8544    0.0000 C   0  0
   20.4490  -17.9502    0.0000 C   0  0
   21.1099  -15.7949    0.0000 C   0  0
   19.0120  -14.6168    0.0000 C   0  0
   18.1309  -19.6125    0.0000 C   0  0
   21.5601  -17.1072    0.0000 N   0  0
   21.7899  -14.5879    0.0000 C   0  0
   19.6923  -13.4004    0.0000 C   0  0
   16.9336  -20.3117    0.0000 N   0  0
   19.3473  -20.2734    0.0000 C   0  0
   21.0907  -13.3907    0.0000 C   0  0
   15.7169  -19.6317    0.0000 C   0  0
   20.5446  -19.5647    0.0000 N   0  0
   19.2870  -21.6623    0.0000 O   0  0
   14.5197  -20.3309    0.0000 C   0  0
   15.7583  -18.2333    0.0000 O   0  0
   21.7515  -20.2350    0.0000 C   0  0
   14.4688  -22.2895    0.0000 C   0  0
   13.3032  -19.6606    0.0000 N   0  0
   22.9585  -19.5358    0.0000 C   0  0
   21.7707  -21.6431    0.0000 C   0  0
   15.7553  -22.9887    0.0000 C   0  0
   12.1057  -20.3692    0.0000 C   0  0
   24.1847  -20.2256    0.0000 N   0  0
   22.9394  -18.1277    0.0000 O   0  0
   22.9874  -22.3234    0.0000 O   0  0
   10.8893  -19.6892    0.0000 C   0  0
   12.1249  -21.7678    0.0000 O   0  0
   25.3819  -19.5072    0.0000 C   0  0
    9.6248  -20.2639    0.0000 C   0  0
   10.7265  -18.3002    0.0000 N   0  0
   25.3916  -18.1183    0.0000 C   0  0
   26.6081  -20.1970    0.0000 C   0  0
    8.6765  -19.2486    0.0000 C   0  0
    9.3854  -18.0319    0.0000 C   0  0
   26.5189  -17.3902    0.0000 C   0  0
   27.8245  -19.4975    0.0000 N   0  0
   26.6272  -21.6145    0.0000 O   0  0
    8.7820  -16.7677    0.0000 O   0  0
   27.8245  -18.0800    0.0000 C   0  0
   26.5506  -15.9918    0.0000 C   0  0
   29.0604  -20.1970    0.0000 C   0  0
   28.9615  -17.3616    0.0000 C   0  0
   27.7673  -15.2829    0.0000 C   0  0
   30.2768  -19.4783    0.0000 C   0  0
   29.0698  -22.5659    0.0000 C   0  0
   29.0029  -15.9630    0.0000 C   0  0
   31.5029  -20.1778    0.0000 N   0  0
   30.3276  -18.0800    0.0000 O   0  0
   30.2001  -15.2446    0.0000 O   0  0
   32.6907  -19.4592    0.0000 C   0  0
   33.8974  -20.1489    0.0000 C   0  0
   32.6716  -17.6502    0.0000 C   0  0
   35.1236  -19.4497    0.0000 N   0  0
   33.8563  -21.5667    0.0000 O   0  0
   33.8688  -16.9416    0.0000 C   0  0
   36.3497  -20.1489    0.0000 C   0  0
   33.8688  -15.5430    0.0000 C   0  0
   35.0950  -17.6408    0.0000 C   0  0
   37.5662  -19.4208    0.0000 C   0  0
   36.3497  -21.5476    0.0000 C   0  0
   38.7923  -20.1011    0.0000 N   0  0
   37.5662  -18.0127    0.0000 O   0  0
   35.1428  -22.2370    0.0000 C   0  0
   40.1812  -20.1011    0.0000 C   0  0
   38.3612  -21.4325    0.0000 C   0  0
   35.1428  -23.6357    0.0000 C   0  0
   40.6124  -21.4325    0.0000 C   0  0
   41.5032  -19.3828    0.0000 C   0  0
   39.4820  -22.2467    0.0000 C   0  0
   33.9358  -24.3349    0.0000 N   0  0
   42.7771  -20.1681    0.0000 N   0  0
   41.5318  -17.8788    0.0000 O   0  0
   32.7385  -23.6357    0.0000 C   0  0
   42.7580  -21.6623    0.0000 C   0  0
   32.7291  -22.2467    0.0000 N   0  0
   31.5413  -24.3446    0.0000 N   0  0
   43.9509  -22.3820    0.0000 C   0  0
   15.9336  -24.3479    0.0000 C   0  0
   17.2814  -24.5983    0.0000 N   0  0
   17.9361  -23.3939    0.0000 C   0  0
   16.9929  -22.3991    0.0000 N   0  0
   27.8595  -23.2768    0.0000 C   0  0
   26.6566  -22.5946    0.0000 C   0  0
   27.8704  -24.7100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  2  0
 23 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  1  0
 29 32  1  0
 29 33  1  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  2  0
 37 41  2  0
 38 42  2  0
 38 43  1  0
 39 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  1  0
 44 48  1  0
 45 49  2  0
 47 50  1  0
 47 51  2  0
 49 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 56 59  1  0
 58 60  1  0
 58 61  1  0
 59 62  1  0
 59 63  1  0
 62 64  1  0
 62 65  2  0
 63 66  1  0
 64 67  1  0
 64 68  1  0
 66 69  1  0
 67 70  1  0
 67 71  1  0
 68 72  1  0
 69 73  1  0
 71 74  1  0
 71 75  2  0
 73 76  1  0
 74 77  1  0
 76 78  1  0
 76 79  2  0
  5  8  1  0
 10 13  1  0
 36 37  1  0
 46 49  1  0
 70 72  1  0
 77 80  1  0
 24 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 24 84  1  0
 48 85  1  0
 85 86  1  0
 85 87  1  0
M  END
> <Source_Id>
C07612

> <Synonyms>
Leuprolide
 Leuprorelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leuprolide

> <Canonical_Smiles>
CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6

> <MMDid>
4910

> <Molecular_Formula>
C59H84N16O12

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
16

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1208.645464

$$$$

  SciTegic01210910582D

 96103  0  0  0  0            999 V2000
   18.8879  -14.0098    0.0000 C   0  0
   19.2919  -12.6851    0.0000 C   0  0
   17.6948  -14.6956    0.0000 C   0  0
   20.0153  -14.8084    0.0000 C   0  0
   20.6638  -12.6756    0.0000 C   0  0
   18.5874  -11.5106    0.0000 C   0  0
   17.6948  -16.0766    0.0000 C   0  0
   21.1147  -13.9815    0.0000 N   0  0
   21.3400  -11.4730    0.0000 C   0  0
   19.2639  -10.3079    0.0000 C   0  0
   16.5017  -16.7719    0.0000 N   0  0
   18.8879  -16.7719    0.0000 C   0  0
   20.6450  -10.2891    0.0000 C   0  0
   15.3086  -16.0766    0.0000 C   0  0
   20.0812  -16.0766    0.0000 N   0  0
   18.8879  -18.1435    0.0000 O   0  0
   14.1153  -16.7719    0.0000 C   0  0
   15.3086  -14.6956    0.0000 O   0  0
   21.2743  -16.7719    0.0000 C   0  0
   14.1153  -18.1435    0.0000 C   0  0
   12.9222  -16.0766    0.0000 N   0  0
   22.4769  -16.0766    0.0000 C   0  0
   21.2743  -18.1435    0.0000 C   0  0
   15.3086  -18.8292    0.0000 C   0  0
   11.7291  -16.7719    0.0000 C   0  0
   23.6608  -16.7719    0.0000 N   0  0
   22.4769  -14.6956    0.0000 O   0  0
   22.4769  -18.8292    0.0000 O   0  0
   16.5674  -18.2843    0.0000 C   0  0
   15.4495  -20.2103    0.0000 N   0  0
   10.5265  -16.0766    0.0000 C   0  0
   11.7291  -18.1435    0.0000 O   0  0
   24.8538  -16.0766    0.0000 C   0  0
   17.4883  -19.3085    0.0000 N   0  0
   16.8022  -20.5016    0.0000 C   0  0
    9.2770  -16.6308    0.0000 C   0  0
   10.3857  -14.6956    0.0000 N   0  0
   24.8538  -14.6956    0.0000 C   0  0
   26.0565  -16.7719    0.0000 C   0  0
    8.3561  -15.6069    0.0000 C   0  0
    9.0326  -14.4136    0.0000 C   0  0
   26.0565  -14.0098    0.0000 C   0  0
   27.2403  -16.0766    0.0000 N   0  0
   26.0469  -17.9743    0.0000 O   0  0
    8.4785  -13.1453    0.0000 O   0  0
   27.2307  -14.6956    0.0000 C   0  0
   26.0469  -12.6287    0.0000 C   0  0
   28.4426  -16.7719    0.0000 C   0  0
   28.4333  -14.0098    0.0000 C   0  0
   27.2307  -11.9427    0.0000 C   0  0
   28.4009  -18.9516    0.0000 C   0  0
   29.6360  -16.0766    0.0000 C   0  0
   28.4333  -12.6287    0.0000 C   0  0
   27.2683  -19.6278    0.0000 C   0  0
   30.8290  -16.7719    0.0000 N   0  0
   29.6360  -14.6956    0.0000 O   0  0
   29.6264  -11.9427    0.0000 O   0  0
   27.2779  -21.0089    0.0000 C   0  0
   26.0845  -18.9516    0.0000 C   0  0
   32.0221  -16.0766    0.0000 C   0  0
   26.0845  -21.7042    0.0000 C   0  0
   24.8914  -19.6373    0.0000 C   0  0
   33.2155  -16.7719    0.0000 C   0  0
   32.0221  -14.6956    0.0000 C   0  0
   24.8914  -21.0089    0.0000 C   0  0
   26.0845  -23.0853    0.0000 C   0  0
   34.4086  -16.0766    0.0000 N   0  0
   33.2155  -18.1435    0.0000 O   0  0
   33.2155  -14.0098    0.0000 C   0  0
   23.7076  -21.7042    0.0000 C   0  0
   24.8914  -23.7710    0.0000 C   0  0
   35.6016  -16.7719    0.0000 C   0  0
   34.4086  -14.6956    0.0000 C   0  0
   33.2155  -12.6287    0.0000 C   0  0
   23.7076  -23.0757    0.0000 C   0  0
   36.7950  -16.0766    0.0000 C   0  0
   35.6016  -18.1435    0.0000 C   0  0
   37.9881  -16.7719    0.0000 N   0  0
   36.7950  -14.6956    0.0000 O   0  0
   34.4086  -18.8292    0.0000 C   0  0
   39.3691  -16.7812    0.0000 C   0  0
   37.5560  -18.0871    0.0000 C   0  0
   34.4086  -20.2103    0.0000 C   0  0
   39.7920  -18.0966    0.0000 C   0  0
   40.5622  -16.0859    0.0000 C   0  0
   38.6738  -18.8952    0.0000 C   0  0
   33.2155  -20.9056    0.0000 N   0  0
   41.7553  -16.7812    0.0000 N   0  0
   40.5622  -14.7144    0.0000 O   0  0
   32.0221  -20.2103    0.0000 C   0  0
   41.8024  -19.7125    0.0000 C   0  0
   32.0221  -18.8292    0.0000 N   0  0
   30.8290  -20.9056    0.0000 N   0  0
   40.6094  -20.4076    0.0000 C   0  0
   40.6094  -21.7887    0.0000 N   0  0
   39.4067  -19.7125    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 29 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  0
 33 38  1  0
 33 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 39 44  2  0
 41 45  2  0
 42 46  2  0
 42 47  1  0
 43 48  1  0
 46 49  1  0
 47 50  2  0
 48 51  1  0
 48 52  1  0
 49 53  2  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 54 58  2  0
 54 59  1  0
 55 60  1  0
 58 61  1  0
 59 62  2  0
 60 63  1  0
 60 64  1  0
 61 65  2  0
 61 66  1  0
 63 67  1  0
 63 68  2  0
 64 69  1  0
 65 70  1  0
 66 71  2  0
 67 72  1  0
 69 73  1  0
 69 74  1  0
 70 75  2  0
 72 76  1  0
 72 77  1  0
 76 78  1  0
 76 79  2  0
 77 80  1  0
 78 81  1  0
 78 82  1  0
 80 83  1  0
 81 84  1  0
 81 85  1  0
 82 86  1  0
 83 87  1  0
 85 88  1  0
 85 89  2  0
 87 90  1  0
 88 91  1  0
 90 92  1  0
 90 93  2  0
 91 94  1  0
 94 95  1  0
 94 96  2  0
  5  8  1  0
 10 13  1  0
 34 35  1  0
 40 41  1  0
 50 53  1  0
 62 65  1  0
 71 75  1  0
 84 86  1  0
M  END
> <Source_Id>
C07613
DB00666

> <Synonyms>
Nafarelin
Nafarelin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nafarelin

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CO)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(Cc6c[nH]cn6)NC(=O)C7CCC(=O)N7)C(=O)NC(CCCNC(=N)N)C(=O)N8CCCC8C(=O)NCC(=O)N

> <MMDid>
4911

> <Molecular_Formula>
C66H83N17O13

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
17

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1321.635628

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0931    0.0241    0.0000 N   0  0
    0.7793   -0.4448    0.0000 C   0  0
   -0.5586   -0.4793    0.0000 C   0  0
    0.0862    0.8517    0.0000 C   0  0
    0.5379   -1.2379    0.0000 N   0  0
    1.5552   -0.1690    0.0000 S   0  0
   -0.2862   -1.2552    0.0000 C   0  0
   -0.6345    1.2552    0.0000 O   0  0
    0.7966    1.2690    0.0000 O   0  0
    1.0414   -1.8931    0.0000 C   0  0
   -1.3448    0.8345    0.0000 C   0  0
   -2.0621    1.2414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C07615
D07616
DB00389

> <Synonyms>
Carbimazole
Carbimazole (INN)
 Carbimazol henning (TN)
Carbimazole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Carbimazole

> <Canonical_Smiles>
CCOC(=O)N1C=CN(C)C1=S

> <MMDid>
4912

> <Molecular_Formula>
C7H10N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.046299

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    0.0655   -0.1138    0.0000 C   0  0
    0.7828    0.3034    0.0000 C   0  0
   -0.6552   -0.5276    0.0000 C   0  0
   -0.3517    0.6034    0.0000 C   0  0
    0.4828   -0.8345    0.0000 C   0  0
    0.7828    1.1310    0.0000 C   0  0
    1.5035   -0.1138    0.0000 C   0  0
   -0.6552   -1.3552    0.0000 C   0  0
   -1.3690   -0.1138    0.0000 C   0  0
   -1.1793    0.6034    0.0000 C   0  0
    0.0655    1.3241    0.0000 O   0  0
    1.5035    1.5448    0.0000 C   0  0
    2.2207    0.3034    0.0000 C   0  0
   -1.3690   -1.7724    0.0000 C   0  0
   -2.0897   -0.5276    0.0000 C   0  0
    2.2207    1.1310    0.0000 C   0  0
   -2.0897   -1.3552    0.0000 C   0  0
    2.9345    1.5448    0.0000 N   0  0
   -2.8034   -1.7724    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 12 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 13 16  1  0
 15 17  2  0
M  END
> <Source_Id>
C07616

> <Synonyms>
Amphenone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amphenone B

> <Canonical_Smiles>
CC(=O)C(C)(c1ccc(N)cc1)c2ccc(N)cc2

> <MMDid>
4913

> <Molecular_Formula>
C16H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.141913

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   20.6487  -17.7690    0.0000 C   0  0
   21.8528  -17.0618    0.0000 C   0  0
   19.4093  -17.0852    0.0000 C   0  0
   20.6487  -19.1720    0.0000 C   0  0
   21.8470  -18.4646    0.0000 C   0  0
   23.0629  -17.7456    0.0000 C   0  0
   21.8354  -15.6588    0.0000 C   0  0
   18.2052  -17.7690    0.0000 N   0  0
   19.4093  -15.6705    0.0000 O   0  0
   19.4093  -19.8735    0.0000 C   0  0
   23.2500  -18.4646    0.0000 C   0  0
   24.2671  -17.0384    0.0000 C   0  0
   23.0395  -14.9514    0.0000 C   0  0
   18.2052  -19.1720    0.0000 C   0  0
   24.2554  -15.6412    0.0000 C   0  0
   16.9952  -19.8675    0.0000 O   0  0
   25.4595  -14.9280    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  2  0
 14 16  2  0
 15 17  1  0
 10 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C07617
DB00357

> <Synonyms>
Aminoglutethimide
Aminoglutethimide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Aminoglutethimide

> <Canonical_Smiles>
CCC1(CCC(=O)NC1=O)c2ccc(N)cc2

> <MMDid>
4914

> <Molecular_Formula>
C13H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.121178

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.1300  -26.1100    0.0000 C   0  0
   18.1300  -27.5100    0.0000 C   0  0
   19.3424  -28.2100    0.0000 C   0  0
   20.5549  -27.5100    0.0000 C   0  0
   20.5549  -26.1100    0.0000 C   0  0
   19.3424  -25.4100    0.0000 C   0  0
   21.7673  -28.2100    0.0000 C   0  0
   22.9797  -27.5100    0.0000 C   0  0
   22.9797  -26.1100    0.0000 C   0  0  2  0  0  0
   21.7673  -25.4100    0.0000 C   0  0  2  0  0  0
   24.1922  -25.4100    0.0000 C   0  0  1  0  0  0
   24.1922  -24.0100    0.0000 C   0  0  2  0  0  0
   22.9797  -23.3100    0.0000 C   0  0
   21.7673  -24.0100    0.0000 C   0  0
   26.6170  -25.4100    0.0000 C   0  0
   26.6170  -24.0100    0.0000 C   0  0
   25.4046  -23.3100    0.0000 C   0  0  2  0  0  0
   16.9176  -28.2100    0.0000 O   0  0
   15.7221  -27.5196    0.0000 C   0  0
   24.1922  -22.6100    0.0000 C   0  0
   25.4046  -21.6300    0.0000 O   0  0
   26.6170  -22.6100    0.0000 C   0  0
   27.8295  -21.9100    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  0
 18 19  1  0
 12 20  1  1
 17 21  1  1
 17 22  1  6
 22 23  3  0
M  END
> <Source_Id>
C07618
DB01357

> <Synonyms>
Mestranol
Mestranol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mestranol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1

> <MMDid>
4915

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   29.5627  -18.3680    0.0000 C   0  0
   29.5627  -19.7199    0.0000 C   0  0
   30.7335  -20.3958    0.0000 C   0  0
   31.9044  -19.7199    0.0000 C   0  0
   31.9044  -18.3680    0.0000 C   0  0
   30.7335  -17.6920    0.0000 C   0  0
   33.0751  -20.3958    0.0000 C   0  0
   34.2459  -19.7199    0.0000 C   0  0
   34.2459  -18.3680    0.0000 C   0  0  2  0  0  0
   33.0751  -17.6920    0.0000 C   0  0  2  0  0  0
   35.4168  -17.6920    0.0000 C   0  0  1  0  0  0
   35.4168  -16.3401    0.0000 C   0  0  1  0  0  0
   34.2459  -15.6641    0.0000 C   0  0
   33.0751  -16.3401    0.0000 C   0  0
   28.3920  -20.3958    0.0000 O   0  0
   35.4168  -14.9882    0.0000 C   0  0
   27.2151  -19.7166    0.0000 C   0  0
   27.2151  -18.3478    0.0000 C   0  0
   25.9134  -17.9250    0.0000 C   0  0
   25.1088  -19.0322    0.0000 C   0  0
   25.9134  -20.1396    0.0000 C   0  0
   37.8307  -17.6920    0.0000 C   0  0
   37.8307  -16.3401    0.0000 C   0  0
   36.6237  -15.6432    0.0000 C   0  0  2  0  0  0
   36.6237  -13.9765    0.0000 O   0  0
   37.8307  -14.9464    0.0000 C   0  0
   39.0376  -14.2496    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
  2 15  1  0
 12 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 11 22  1  1
 22 23  1  0
 23 24  1  0
 12 24  1  0
 24 25  1  1
 24 26  1  6
 26 27  3  0
M  END
> <Source_Id>
C07619
LMST02010037
DB04575

> <Synonyms>
Quinestrol
LMST02010037
Quinestrol

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Quinestrol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5CCCC5)ccc34)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
4916

> <Molecular_Formula>
C25H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.24023

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   21.7643  -16.3168    0.0000 C   0  0
   21.7757  -17.7091    0.0000 C   0  0
   20.5467  -15.6235    0.0000 C   0  0
   22.9759  -15.6119    0.0000 C   0  0
   22.9875  -18.4081    0.0000 C   0  0
   20.5700  -18.4081    0.0000 C   0  0
   19.3349  -16.3168    0.0000 C   0  0
   20.5467  -14.2197    0.0000 C   0  0
   24.1875  -16.3052    0.0000 C   0  0
   22.9875  -19.8063    0.0000 C   0  0
   24.1992  -17.7032    0.0000 C   0  0
   19.3582  -17.7148    0.0000 C   0  0
   18.1233  -15.6235    0.0000 C   0  0
   19.3349  -13.5147    0.0000 C   0  0
   24.2051  -20.5053    0.0000 C   0  0
   25.4167  -18.4022    0.0000 C   0  0
   18.1233  -14.2197    0.0000 C   0  0
   25.4167  -19.8003    0.0000 C   0  0
   16.9058  -13.5147    0.0000 O   0  0
   26.6285  -20.5053    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 14 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C07620
D00577

> <Synonyms>
Diethylstilbestrol
Diethylstilbestrol (USP/INN)
 Stilbestrol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diethylstilbestrol

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2

> <MMDid>
4917

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    1.1345   -0.5414    0.0000 C   0  0
    0.4310   -0.1276    0.0000 C   0  0
    1.8379   -0.1379    0.0000 C   0  0
    1.1310   -1.3552    0.0000 C   0  0
   -0.2690   -0.5310    0.0000 C   0  0
    0.4345    0.6793    0.0000 C   0  0
    2.5414   -0.5483    0.0000 C   0  0
    1.2448    0.6034    0.0000 C   0  0
    2.4414    0.6483    0.0000 C   0  0
    0.4207   -1.7552    0.0000 C   0  0
   -0.9690   -0.1207    0.0000 C   0  0
   -0.2586    1.0862    0.0000 C   0  0
    3.2483   -0.1448    0.0000 O   0  0
    2.5379   -1.3621    0.0000 O   0  0
   -0.9655    0.6862    0.0000 C   0  0
   -1.6724   -0.5276    0.0000 C   0  0
   -1.6655    1.0931    0.0000 C   0  0
   -2.3759   -0.1241    0.0000 C   0  0
   -2.3724    0.6897    0.0000 C   0  0
   -3.0759    1.0966    0.0000 O   0  0
   -3.7793    0.6931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 12 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C07621

> <Synonyms>
Methallenestril

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methallenestril

> <Canonical_Smiles>
CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O

> <MMDid>
4918

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   25.0014  -20.8416    0.0000 C   0  0  2  0  0  0
   25.0014  -18.5274    0.0000 C   0  0
   23.8241  -21.5118    0.0000 C   0  0  2  0  0  0
   26.1673  -21.5178    0.0000 C   0  0
   25.0014  -22.1939    0.0000 O   0  0
   26.1614  -17.8513    0.0000 C   0  0
   23.8241  -17.8513    0.0000 C   0  0
   22.6232  -20.8240    0.0000 C   0  0
   23.8181  -22.8992    0.0000 C   0  0
   27.3447  -20.8357    0.0000 N   0  0
   26.1614  -16.5049    0.0000 C   0  0
   27.3389  -18.5274    0.0000 F   0  0
   23.8241  -16.5049    0.0000 C   0  0
   21.4225  -21.5118    0.0000 C   0  0
   22.6349  -19.4367    0.0000 N   0  0
   27.4030  -19.4950    0.0000 C   0  0
   28.5688  -21.3895    0.0000 N   0  0
   25.0014  -15.8228    0.0000 C   0  0
   20.2216  -20.8183    0.0000 C   0  0
   21.4225  -22.8992    0.0000 F   0  0
   21.4283  -18.7374    0.0000 C   0  0
   28.7960  -19.2095    0.0000 N   0  0
   29.4839  -20.3869    0.0000 C   0  0
   25.0014  -14.4647    0.0000 F   0  0
   20.2216  -19.4310    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  8 15  2  0
 10 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  2  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 13 18  1  0
 21 25  2  0
 22 23  1  0
M  END
> <Source_Id>
C07622
DB00582

> <Synonyms>
Voriconazole
 Vfend
Voriconazole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Voriconazole

> <Canonical_Smiles>
C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F

> <MMDid>
4919

> <Molecular_Formula>
C16H14F3N5O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.1150446

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   26.2065  -13.9163    0.0000 C   0  0
   24.9726  -14.8226    0.0000 C   0  0
   27.4580  -14.4659    0.0000 C   0  0
   25.8322  -12.6941    0.0000 N   0  0
   23.9082  -14.0859    0.0000 N   0  0
   25.1071  -16.2437    0.0000 N   0  0
   28.5632  -13.6472    0.0000 N   0  0
   27.6217  -15.9513    0.0000 N   0  0
   24.3821  -12.6881    0.0000 C   0  0
   22.6160  -14.5010    0.0000 C   0  0  2  0  0  0
   26.4288  -16.8342    0.0000 C   0  0
   29.8497  -14.2087    0.0000 C   0  0
   21.4757  -13.6531    0.0000 C   0  0
   22.1891  -15.7524    0.0000 C   0  0
   26.5808  -18.2260    0.0000 N   0  0
   30.6802  -15.3256    0.0000 C   0  0
   31.2356  -14.0331    0.0000 C   0  0
   20.3762  -14.4425    0.0000 C   0  0  1  0  0  0
   20.8031  -15.7524    0.0000 C   0  0
   19.0721  -14.0331    0.0000 C   0  0
   17.9611  -14.8694    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
 10  5  1  1
  6 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 18 20  1  1
 20 21  1  0
  5  9  1  0
  8 11  1  0
 16 17  1  0
 18 19  1  0
M  END
> <Source_Id>
C07624

> <Synonyms>
Abacavir

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abacavir

> <Canonical_Smiles>
Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1

> <MMDid>
4920

> <Molecular_Formula>
C14H18N6O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.154209

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   26.3943  -14.2238    0.0000 N   0  0
   27.6024  -13.5295    0.0000 C   0  0
   28.8102  -14.2296    0.0000 C   0  0
   27.6082  -12.1290    0.0000 C   0  0
   30.0242  -13.5352    0.0000 C   0  0
   31.2261  -14.2355    0.0000 C   0  0
   32.4400  -13.5470    0.0000 N   0  0
   33.6478  -14.2471    0.0000 C   0  0
   32.3757  -12.1464    0.0000 C   0  0
   34.8559  -13.5527    0.0000 C   0  0
   33.5837  -11.4521    0.0000 C   0  0
   26.3920  -15.6501    0.0000 C   0  0
   25.1584  -16.3600    0.0000 C   0  0
   25.1564  -17.7568    0.0000 C   0  0
   26.3650  -18.4569    0.0000 N   0  0
   27.5987  -17.7471    0.0000 C   0  0
   27.6007  -16.3502    0.0000 C   0  0
   23.9487  -15.6616    0.0000 C   0  0
   22.7391  -16.3600    0.0000 C   0  0
   22.7391  -17.7568    0.0000 C   0  0
   23.9487  -18.4552    0.0000 C   0  0
   21.5274  -18.4564    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 14  1  0
 20 22  1  0
M  END
> <Source_Id>
C07625
D02366
DB00608

> <Synonyms>
Chloroquine
Chloroquine (USP/INN)
Chloroquine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Chloroquine

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <MMDid>
4921

> <Molecular_Formula>
C18H26ClN3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.18152471

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   18.4252  -17.2685    0.0000 C   0  0
   19.6414  -16.5726    0.0000 C   0  0
   17.2148  -16.5668    0.0000 C   0  0
   18.4193  -18.6660    0.0000 C   0  0
   20.8519  -17.2743    0.0000 N   0  0
   19.6474  -15.1751    0.0000 C   0  0
   15.9985  -17.2626    0.0000 C   0  0
   17.2205  -15.1634    0.0000 N   0  0
   17.2088  -19.3620    0.0000 C   0  0
   22.0566  -16.5785    0.0000 C   0  0
   18.4369  -14.4676    0.0000 C   0  0
   15.9985  -18.6660    0.0000 C   0  0
   23.2728  -17.2743    0.0000 C   0  0
   22.0449  -15.1808    0.0000 C   0  0
   14.7881  -19.3620    0.0000 Cl  0  0
   24.4775  -16.5668    0.0000 C   0  0
   23.2553  -14.4734    0.0000 C   0  0
   25.6937  -17.2977    0.0000 C   0  0
   24.4716  -15.1691    0.0000 C   0  0
   26.9099  -16.6019    0.0000 N   0  0
   25.6820  -14.4617    0.0000 O   0  0
   28.1204  -17.3036    0.0000 C   0  0
   26.8459  -15.1985    0.0000 C   0  0
   29.3308  -16.6077    0.0000 C   0  0
   28.0563  -14.5025    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
  8 11  2  0
  9 12  1  0
 17 19  2  0
M  END
> <Source_Id>
C07626
D02922
DB00613

> <Synonyms>
Amodiaquine
Amodiaquine  (USAN/INN)
Amodiaquine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Amodiaquine

> <Canonical_Smiles>
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

> <MMDid>
4922

> <Molecular_Formula>
C20H22ClN3O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.14513971

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   21.2247  -18.6265    0.0000 C   0  0
   22.4988  -17.9367    0.0000 C   0  0
   20.0555  -17.8901    0.0000 C   0  0
   21.2130  -20.0762    0.0000 N   0  0
   22.4522  -16.4988    0.0000 C   0  0
   23.6037  -18.6733    0.0000 N   0  0
   20.0789  -16.4521    0.0000 C   0  0
   22.3996  -20.7954    0.0000 C   0  0
   21.2772  -15.7563    0.0000 C   0  0
   23.6388  -15.8031    0.0000 C   0  0
   24.7904  -17.9777    0.0000 C   0  0
   18.8805  -15.7446    0.0000 O   0  0
   23.5863  -20.0762    0.0000 C   0  0
   22.3937  -22.2392    0.0000 C   0  0
   24.8138  -16.5397    0.0000 C   0  0
   18.8980  -14.3476    0.0000 C   0  0
   24.7670  -20.8011    0.0000 C   0  0
   25.9536  -20.0822    0.0000 C   0  0
   27.1345  -20.8071    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
 10 15  2  0
 12 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
  7  9  2  0
 11 15  1  0
M  END
> <Source_Id>
C07627
DB01087

> <Synonyms>
Primaquine
Primaquine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Primaquine

> <Canonical_Smiles>
COc1cc(NC(C)CCCN)c2ncccc2c1

> <MMDid>
4923

> <Molecular_Formula>
C15H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.168462

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   29.0193  -16.2082    0.0000 C   0  0  1  0  0  0
   30.2270  -15.5114    0.0000 C   0  0  1  0  0  0
   27.8578  -15.5114    0.0000 C   0  0  1  0  0  0
   29.0193  -17.5554    0.0000 C   0  0
   30.2270  -14.1640    0.0000 C   0  0  1  0  0  0
   32.5963  -15.5114    0.0000 C   0  0
   26.6500  -16.2082    0.0000 C   0  0  2  0  0  0
   27.8578  -14.1640    0.0000 C   0  0
   27.8578  -18.2523    0.0000 C   0  0  1  0  0  0
   31.4349  -13.5137    0.0000 C   0  0  1  0  0  0
   29.0657  -13.4672    0.0000 C   0  0
   30.2270  -12.7475    0.0000 C   0  0
   32.5963  -14.2105    0.0000 C   0  0
   26.6500  -17.5554    0.0000 C   0  0
   25.4885  -15.5114    0.0000 C   0  0
   26.6500  -14.8843    0.0000 C   0  0
   27.8810  -19.6459    0.0000 C   0  0
   32.5500  -12.7240    0.0000 C   0  0
   31.4349  -11.6999    0.0000 O   0  0
   25.4885  -18.2523    0.0000 C   0  0
   24.2807  -16.2082    0.0000 C   0  0
   33.6649  -11.9341    0.0000 C   0  0
   24.2807  -17.5554    0.0000 C   0  0
   34.8263  -11.1909    0.0000 C   0  0
   23.1192  -18.2523    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
  9 17  1  6
 10 18  1  6
 10 19  1  1
 14 20  2  0
 15 21  1  0
 18 22  3  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 21 23  1  0
M  END
> <Source_Id>
C07628

> <Synonyms>
Dimethisterone
 Dimethisterone anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethisterone

> <Canonical_Smiles>
CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
4924

> <Molecular_Formula>
C23H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.24023

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   23.1001  -16.1005    0.0000 C   0  0
   23.1001  -17.5005    0.0000 C   0  0
   24.3126  -18.2005    0.0000 C   0  0
   25.5251  -17.5005    0.0000 C   0  0
   25.5251  -16.1005    0.0000 C   0  0  2  0  0  0
   24.3126  -15.4005    0.0000 C   0  0
   26.7375  -18.2005    0.0000 C   0  0
   27.9500  -17.5005    0.0000 C   0  0
   27.9500  -16.1005    0.0000 C   0  0  2  0  0  0
   26.7375  -15.4005    0.0000 C   0  0  2  0  0  0
   29.1625  -15.4005    0.0000 C   0  0  1  0  0  0
   29.1625  -14.0004    0.0000 C   0  0  2  0  0  0
   27.9500  -13.3004    0.0000 C   0  0
   26.7375  -14.0004    0.0000 C   0  0
   30.4940  -15.8331    0.0000 C   0  0
   31.3170  -14.7004    0.0000 C   0  0
   30.4940  -13.5678    0.0000 C   0  0  1  0  0  0
   25.5271  -13.3016    0.0000 C   0  0
   31.9004  -13.3448    0.0000 C   0  0
   29.1625  -12.6004    0.0000 C   0  0
   30.4940  -12.1678    0.0000 O   0  0
   28.0483  -11.7906    0.0000 C   0  0
   33.3004  -13.3448    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 14 18  2  0
 17 19  1  6
 12 20  1  1
 17 21  1  1
 20 22  1  0
 19 23  3  0
M  END
> <Source_Id>
C07629
LMST02030104
DB00304

> <Synonyms>
Desogestrel
LMST02030104
Desogestrel

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Desogestrel

> <Canonical_Smiles>
CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
4925

> <Molecular_Formula>
C22H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.229665

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   28.0570  -16.4097    0.0000 C   0  0
   29.2750  -17.1033    0.0000 C   0  0
   26.8448  -17.1150    0.0000 N   0  0
   28.0454  -15.0112    0.0000 N   0  0
   30.4871  -16.3982    0.0000 C   0  0
   29.2691  -18.5020    0.0000 O   0  0
   25.6327  -16.4156    0.0000 S   0  0
   29.2575  -14.3002    0.0000 C   0  0
   30.5455  -14.9936    0.0000 N   0  0
   31.6877  -17.0917    0.0000 O   0  0
   28.0570  -19.1954    0.0000 C   0  0
   24.4206  -17.1266    0.0000 C   0  0
   24.4146  -15.7163    0.0000 O   0  0
   26.8448  -15.7046    0.0000 O   0  0
   31.6877  -18.4844    0.0000 C   0  0
   24.4322  -18.5253    0.0000 C   0  0
   23.2025  -16.4390    0.0000 C   0  0
   23.2199  -19.2363    0.0000 C   0  0
   22.0019  -17.1383    0.0000 C   0  0
   22.0079  -18.5427    0.0000 C   0  0
   20.7898  -19.2363    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  7 14  2  0
 10 15  1  0
 12 16  2  0
 12 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  8  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C07630
D00580
DB01299

> <Synonyms>
Sulfadoxine
Sulfadoxine (JAN/USP/INN)
Sulfadoxine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sulfadoxine

> <Canonical_Smiles>
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC

> <MMDid>
4926

> <Molecular_Formula>
C12H14N4O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.073577

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   24.7038  -19.0286    0.0000 C   0  0
   26.0228  -18.3808    0.0000 N   0  0
   24.7038  -20.4236    0.0000 C   0  0
   23.5013  -18.3282    0.0000 C   0  0
   27.2368  -19.0753    0.0000 C   0  0
   23.5013  -21.1241    0.0000 C   0  0
   22.2874  -19.0286    0.0000 C   0  0
   28.4450  -18.3808    0.0000 N   0  0
   27.2251  -20.4704    0.0000 N   0  0
   22.2874  -20.4236    0.0000 C   0  0
   28.4450  -16.9800    0.0000 C   0  0
   21.0734  -21.1124    0.0000 Cl  0  0
   27.2368  -16.2853    0.0000 N   0  0
   29.6415  -16.2737    0.0000 N   0  0
   26.0228  -16.9800    0.0000 C   0  0
   24.8146  -16.2853    0.0000 C   0  0
   26.0169  -15.5851    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  7 10  2  0
M  END
> <Source_Id>
C07631

> <Synonyms>
Proguanil
 Chloroguanide
 N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proguanil

> <Canonical_Smiles>
CC(C)\N=C(\N)/N=C(/N)\Nc1ccc(Cl)cc1

> <MMDid>
4927

> <Molecular_Formula>
C11H16ClN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.10942271

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
    0.4966   -0.3586    0.0000 C   0  0  2  0  0  0
   -0.1931    0.0483    0.0000 C   0  0  1  0  0  0
    1.1931    0.0379    0.0000 C   0  0  1  0  0  0
    0.4966   -1.1621    0.0000 C   0  0
   -0.8931   -0.3517    0.0000 C   0  0  2  0  0  0
   -0.1897    0.8517    0.0000 C   0  0
    1.2000    0.8379    0.0000 C   0  0  2  0  0  0
    2.5759    0.0241    0.0000 C   0  0
   -0.2034   -1.5586    0.0000 C   0  0
   -0.8966   -1.1552    0.0000 C   0  0  1  0  0  0
   -1.5897    0.0517    0.0000 C   0  0
   -0.9414    0.3862    0.0000 C   0  0
    0.5103    1.2448    0.0000 C   0  0
    1.9000    1.2310    0.0000 C   0  0
    1.1759    1.6414    0.0000 C   0  0
    2.5862    0.8207    0.0000 C   0  0
   -1.5897   -1.5552    0.0000 C   0  0
   -2.2862   -0.3517    0.0000 C   0  0
    1.9069    2.0379    0.0000 O   0  0
   -2.2862   -1.1552    0.0000 C   0  0  1  0  0  0
   -2.9828   -1.5552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  1  0
 17 20  1  0
 20 21  1  6
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C07632
HMDB00495

> <Synonyms>
Androstanediol
 Androstane-3,17-diol
Androstanediol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Androstanediol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2O

> <MMDid>
4928

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   24.6672  -20.4242    0.0000 C   0  0
   24.6206  -19.0281    0.0000 C   0  0
   23.3704  -21.1078    0.0000 C   0  0
   25.7948  -21.1427    0.0000 N   0  0
   25.8358  -18.3504    0.0000 C   0  0
   23.4172  -18.3036    0.0000 C   0  0
   22.1671  -20.3892    0.0000 C   0  0
   23.3588  -22.5040    0.0000 C   0  0
   27.0158  -20.4593    0.0000 C   0  0
   27.0334  -19.0631    0.0000 C   0  0
   25.8182  -16.9483    0.0000 C   0  0
   22.1845  -18.9813    0.0000 C   0  0
   21.9567  -22.4981    0.0000 F   0  0
   24.7549  -22.5040    0.0000 F   0  0
   23.3471  -23.9061    0.0000 F   0  0
   28.2134  -21.1720    0.0000 C   0  0
   27.0334  -16.2473    0.0000 C   0  0
   24.6031  -16.2530    0.0000 O   0  0
   29.4169  -21.8731    0.0000 F   0  0
   28.9027  -19.9568    0.0000 F   0  0
   27.5066  -22.3813    0.0000 F   0  0
   28.2485  -16.9483    0.0000 C   0  0
   27.0334  -14.8452    0.0000 N   0  0
   29.4635  -16.2413    0.0000 C   0  0
   28.2485  -14.1441    0.0000 C   0  0
   29.4635  -14.8394    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  1  0
 16 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  7 12  1  0
  9 10  1  0
 25 26  1  0
M  END
> <Source_Id>
C07633
D04895
DB00358

> <Synonyms>
Mefloquine
Mefloquine (USAN/INN)
Mefloquine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mefloquine

> <Canonical_Smiles>
OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F

> <MMDid>
4929

> <Molecular_Formula>
C17H16F6N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.1166822

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   23.5200  -16.6600    0.0000 C   0  0
   23.5200  -18.0600    0.0000 C   0  0
   24.7100  -18.7600    0.0000 C   0  0
   25.9700  -18.0600    0.0000 C   0  0
   25.9700  -16.6600    0.0000 C   0  0
   24.7100  -15.9600    0.0000 C   0  0
   27.1600  -18.7600    0.0000 C   0  0
   28.3500  -18.0600    0.0000 C   0  0
   28.3500  -16.6600    0.0000 C   0  0
   27.1600  -15.9600    0.0000 C   0  0
   29.6100  -15.9600    0.0000 C   0  0
   29.6100  -14.5600    0.0000 C   0  0
   28.3500  -13.8600    0.0000 C   0  0
   27.1600  -14.5600    0.0000 C   0  0
   22.3300  -15.9600    0.0000 Cl  0  0
   24.7100  -20.1600    0.0000 Cl  0  0
   28.3500  -12.4600    0.0000 C   0  0
   28.3500  -11.0600    0.0000 F   0  0
   26.9500  -12.4600    0.0000 F   0  0
   29.7500  -12.4600    0.0000 F   0  0
   29.5400  -18.7600    0.0000 C   0  0
   30.7300  -18.0600    0.0000 C   0  0
   29.5400  -20.1600    0.0000 O   0  0
   31.9200  -18.7600    0.0000 C   0  0
   33.1100  -18.0600    0.0000 N   0  0
   34.3000  -18.7600    0.0000 C   0  0
   33.1100  -16.6600    0.0000 C   0  0
   35.4900  -18.0600    0.0000 C   0  0
   36.6800  -18.7600    0.0000 C   0  0
   37.8700  -18.0600    0.0000 C   0  0
   34.3000  -15.9600    0.0000 C   0  0
   34.3000  -14.5600    0.0000 C   0  0
   35.4900  -13.8600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  1 15  1  0
  3 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source_Id>
C07634
DB01218

> <Synonyms>
Halofantrine
Halofantrine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Halofantrine

> <Canonical_Smiles>
CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F

> <MMDid>
4930

> <Molecular_Formula>
C26H30Cl2F3NO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.16565402

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
    0.4897   -0.3655    0.0000 C   0  0  2  0  0  0
   -0.2000    0.0448    0.0000 C   0  0  1  0  0  0
    1.1828    0.0345    0.0000 C   0  0  1  0  0  0
    0.4897   -1.1655    0.0000 C   0  0
   -0.8966   -0.3586    0.0000 C   0  0  2  0  0  0
   -0.1931    0.8414    0.0000 C   0  0
    1.1862    0.8310    0.0000 C   0  0  2  0  0  0
    2.5586    0.0172    0.0000 C   0  0
   -0.2069   -1.5552    0.0000 C   0  0
   -0.9000   -1.1586    0.0000 C   0  0  1  0  0  0
   -1.5897    0.0483    0.0000 C   0  0
   -0.8793    0.4379    0.0000 C   0  0
    0.5034    1.2345    0.0000 C   0  0
    1.8793    1.2241    0.0000 C   0  0
    1.1966    1.6897    0.0000 C   0  0
    2.5690    0.8138    0.0000 C   0  0
   -1.5897   -1.5517    0.0000 C   0  0
   -2.2759   -0.3586    0.0000 C   0  0
    1.8897    2.0241    0.0000 O   0  0
   -2.2759   -1.1586    0.0000 C   0  0  2  0  0  0
   -2.9724   -1.5517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  2  0
 17 20  1  0
 20 21  1  1
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
M  END
> <Source_Id>
C07635
LMST02020023

> <Synonyms>
Epiandrosterone
LMST02020023

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epiandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
4931

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   28.4900  -13.7200    0.0000 C   0  0
   28.4900  -15.1200    0.0000 C   0  0
   29.6800  -15.8200    0.0000 C   0  0
   30.9400  -15.1200    0.0000 C   0  0
   30.9400  -13.7200    0.0000 C   0  0
   29.6800  -13.0200    0.0000 C   0  0
   32.1300  -15.8200    0.0000 C   0  0
   33.3200  -15.1200    0.0000 C   0  0
   33.3200  -13.7200    0.0000 C   0  0
   32.1300  -13.0200    0.0000 N   0  0
   29.6800  -11.6200    0.0000 O   0  0
   27.3000  -13.0200    0.0000 I   0  0
   29.6800  -17.2200    0.0000 I   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  6 11  1  0
  1 12  1  0
  3 13  1  0
M  END
> <Source_Id>
C07636
D00581

> <Synonyms>
Iodoquinol
Iodoquinol (USP)
 Diiodohydroxyquinoline (INN)
 Yodoxin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Iodoquinol

> <Canonical_Smiles>
Oc1c(I)cc(I)c2cccnc12

> <MMDid>
4932

> <Molecular_Formula>
C9H5I2NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.84605

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   23.5482  -16.4072    0.0000 C   0  0
   23.5482  -17.8051    0.0000 C   0  0
   22.3432  -15.7053    0.0000 C   0  0
   24.7531  -15.6993    0.0000 N   0  0
   22.3432  -18.5070    0.0000 C   0  0
   21.1266  -16.4072    0.0000 C   0  0
   25.9639  -16.4013    0.0000 C   0  0
   24.7473  -14.3014    0.0000 C   0  0
   21.1266  -17.8051    0.0000 C   0  0
   27.1689  -15.6936    0.0000 C   0  0
   25.9522  -17.7993    0.0000 O   0  0
   19.9099  -18.4953    0.0000 O   0  0
   28.3797  -16.3896    0.0000 Cl  0  0
   27.1630  -14.2897    0.0000 Cl  0  0
   18.6933  -17.7993    0.0000 C   0  0
   17.4825  -18.5013    0.0000 C   0  0
   18.6875  -16.4013    0.0000 O   0  0
   17.0262  -19.8289    0.0000 C   0  0
   16.3594  -17.6531    0.0000 O   0  0
   15.6283  -19.8055    0.0000 C   0  0
   15.2130  -18.4661    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  6  9  2  0
 20 21  2  0
M  END
> <Source_Id>
C07637
D02480

> <Synonyms>
Diloxanide furoate
Diloxanide furoate (USP)
 Diloxanide furoate (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diloxanide furoate

> <Canonical_Smiles>
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2occc2)cc1

> <MMDid>
4933

> <Molecular_Formula>
C14H11Cl2NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.00651442

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   29.3943  -19.5655    0.0000 C   0  0
   30.6111  -20.2642    0.0000 O   0  0
   29.3943  -18.1680    0.0000 C   0  0
   28.1946  -20.2642    0.0000 C   0  0
   31.8224  -20.9688    0.0000 C   0  0
   28.1946  -17.4633    0.0000 C   0  0
   30.6111  -17.4633    0.0000 I   0  0
   26.9776  -19.5655    0.0000 C   0  0
   33.0394  -20.2642    0.0000 C   0  0
   31.8224  -22.3663    0.0000 C   0  0
   26.9776  -18.1680    0.0000 C   0  0
   34.2505  -20.9688    0.0000 C   0  0
   33.0394  -23.0651    0.0000 C   0  0
   25.7665  -17.4633    0.0000 C   0  0
   34.2505  -22.3663    0.0000 C   0  0
   35.4618  -20.2642    0.0000 I   0  0
   33.0394  -24.4567    0.0000 I   0  0
   24.5495  -18.1680    0.0000 C   0  0  1  0  0  0
   35.4618  -23.0651    0.0000 O   0  0
   23.3382  -17.4633    0.0000 C   0  0
   24.5495  -19.5655    0.0000 N   0  0
   22.1214  -18.1680    0.0000 O   0  0
   23.3382  -16.0659    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 20 23  2  0
  8 11  2  0
 13 15  2  0
M  END
> <Source_Id>
C07639

> <Synonyms>
3,3',5'-Triiodo-L-thyronine
 3,3',5'-Triiodothyronine
 Reverse triiodothyronine
 rT3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3',5'-Triiodo-L-thyronine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
4934

> <Molecular_Formula>
C15H12I3NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.790038

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   36.8900  -18.8300    0.0000 C   0  0
   38.0800  -19.4600    0.0000 N   0  0
   35.6300  -19.5300    0.0000 C   0  0
   36.8900  -17.4300    0.0000 C   0  0
   39.2700  -18.8300    0.0000 C   0  0
   34.4400  -18.8300    0.0000 C   0  0
   35.6300  -16.6600    0.0000 C   0  0
   40.4600  -19.5300    0.0000 N   0  0
   39.2700  -17.4300    0.0000 O   0  0
   34.4400  -17.4300    0.0000 C   0  0
   41.7200  -18.8300    0.0000 C   0  0
   40.4600  -20.9300    0.0000 N   0  0
   33.1800  -16.7300    0.0000 C   0  0
   42.9100  -19.5300    0.0000 C   0  0
   39.2700  -21.5600    0.0000 O   0  0
   44.1000  -18.8300    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  1  0
  7 10  1  0
M  END
> <Source_Id>
C07640

> <Synonyms>
Methyl-CCNU
 Semustine
 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl-CCNU

> <Canonical_Smiles>
CC1CCC(CC1)NC(=O)N(CCCl)N=O

> <MMDid>
4935

> <Molecular_Formula>
C10H18ClN3O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.10875471

$$$$

  SciTegic01210910582D

 11 13  0  0  0  0            999 V2000
   24.9258  -18.5335    0.0000 P   0  0
   26.3230  -18.5335    0.0000 N   0  0
   23.5287  -18.5277    0.0000 N   0  0
   24.9200  -17.1364    0.0000 N   0  0
   24.9200  -19.9365    0.0000 S   0  0
   27.5332  -19.2350    0.0000 C   0  0
   27.5272  -17.8320    0.0000 C   0  0
   22.3128  -17.8262    0.0000 C   0  0
   22.3185  -19.2350    0.0000 C   0  0
   25.6098  -15.9203    0.0000 C   0  0
   24.2068  -15.8680    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C07641
D00583

> <Synonyms>
Thiotepa
Thiotepa (JP15/USP/INN)
 Thioplex (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Thiotepa

> <Canonical_Smiles>
S=P(N1CC1)(N2CC2)N3CC3

> <MMDid>
4936

> <Molecular_Formula>
C6H12N3PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.048955

$$$$

  SciTegic01210910582D

 15 18  0  0  0  0            999 V2000
   -0.7103   -0.4103    0.0000 C   0  0
   -1.4276   -0.8241    0.0000 N   0  0
   -0.7103    0.4138    0.0000 N   0  0
    0.0069   -0.8241    0.0000 N   0  0
   -1.8448   -1.5414    0.0000 C   0  0
   -2.2552   -0.8172    0.0000 C   0  0
    0.0069    0.8241    0.0000 C   0  0
    0.7172   -0.4103    0.0000 C   0  0
   -0.0034    1.6517    0.0000 N   0  0
    0.7172    0.4138    0.0000 N   0  0
    1.4276   -0.8276    0.0000 N   0  0
   -0.4207    2.3621    0.0000 C   0  0
    0.4103    2.3655    0.0000 C   0  0
    2.2517   -0.8276    0.0000 C   0  0
    1.8345   -1.5448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
  5  6  1  0
  8 10  2  0
 12 13  1  0
 14 15  1  0
M  END
> <Source_Id>
C07642

> <Synonyms>
Triethylenemelamine
 Trisaziridinyltriazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triethylenemelamine

> <Canonical_Smiles>
C1CN1c2nc(nc(n2)N3CC3)N4CC4

> <MMDid>
4937

> <Molecular_Formula>
C9H12N6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.112344

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.0517   -0.0828    0.0000 P   0  0
   -0.0586    0.7414    0.0000 N   0  0
    0.6724   -0.4862    0.0000 N   0  0
   -0.7621   -0.5103    0.0000 O   0  0
   -0.7690    0.3310    0.0000 O   0  0
    0.6552    1.1552    0.0000 C   0  0
   -0.7690    1.1552    0.0000 C   0  0
    0.6897   -1.3103    0.0000 C   0  0
   -0.7483   -1.3414    0.0000 C   0  0
    1.3690    0.7483    0.0000 C   0  0
   -1.4828    0.7414    0.0000 C   0  0
   -0.0207   -1.7414    0.0000 C   0  0
    1.3966   -1.7207    0.0000 O   0  0
    2.0793    1.1586    0.0000 Cl  0  0
   -2.1966    1.1552    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
  9 12  1  0
M  END
> <Source_Id>
C07643

> <Synonyms>
4-Hydroxycyclophosphamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxycyclophosphamide

> <Canonical_Smiles>
OC1CCOP(=O)(N1)N(CCCl)CCCl

> <MMDid>
4938

> <Molecular_Formula>
C7H15Cl2N2O3P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.01973542

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -0.0483   -0.0828    0.0000 P   0  0
   -0.0517    0.7448    0.0000 N   0  0
    0.6759   -0.4897    0.0000 N   0  0
   -0.7621   -0.5000    0.0000 O   0  0
   -0.7655    0.3310    0.0000 O   0  0
    0.6552    1.1621    0.0000 C   0  0
   -0.7690    1.1483    0.0000 C   0  0
    0.6793   -1.3172    0.0000 C   0  0
   -0.7552   -1.3310    0.0000 C   0  0
    1.3724    0.7586    0.0000 C   0  0
   -1.4759    0.7310    0.0000 C   0  0
   -0.0345   -1.7414    0.0000 C   0  0
    1.3897   -1.7276    0.0000 O   0  0
    2.0828    1.1724    0.0000 Cl  0  0
   -2.1931    1.1379    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
 11 15  1  0
  9 12  1  0
M  END
> <Source_Id>
C07644

> <Synonyms>
4-Ketocyclophosphamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Ketocyclophosphamide

> <Canonical_Smiles>
ClCCN(CCCl)P1(=O)NC(=O)CCO1

> <MMDid>
4939

> <Molecular_Formula>
C7H13Cl2N2O3P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.00408542

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.0552    0.7414    0.0000 N   0  0
   -0.0517   -0.0862    0.0000 P   0  0
    0.6552    1.1552    0.0000 C   0  0
   -0.7690    1.1552    0.0000 C   0  0
   -0.7621   -0.5103    0.0000 O   0  0
    0.6759   -0.4862    0.0000 N   0  0
   -0.7690    0.3276    0.0000 O   0  0
    1.3690    0.7448    0.0000 C   0  0
   -1.4828    0.7414    0.0000 C   0  0
   -0.7483   -1.3345    0.0000 C   0  0
    2.0828    1.1586    0.0000 Cl  0  0
   -2.1931    1.1552    0.0000 Cl  0  0
   -0.0276   -1.7379    0.0000 C   0  0
    0.6793   -1.3138    0.0000 C   0  0
    1.4000   -1.7138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source_Id>
C07645

> <Synonyms>
Aldophosphamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aldophosphamide

> <Canonical_Smiles>
NP(=O)(OCCC=O)N(CCCl)CCCl

> <MMDid>
4940

> <Molecular_Formula>
C7H15Cl2N2O3P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.01973542

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0759    1.0828    0.0000 N   0  0
    0.0828    0.2586    0.0000 P   0  0
    0.7897    1.4966    0.0000 C   0  0
   -0.6379    1.4966    0.0000 C   0  0
   -0.6310   -0.1690    0.0000 O   0  0
    0.8069   -0.1448    0.0000 N   0  0
   -0.6379    0.6724    0.0000 O   0  0
    1.5000    1.0897    0.0000 C   0  0
   -1.3483    1.0828    0.0000 C   0  0
   -0.6172   -0.9931    0.0000 C   0  0
    2.2138    1.5000    0.0000 Cl  0  0
   -2.0621    1.4966    0.0000 Cl  0  0
    0.1034   -1.3931    0.0000 C   0  0
    0.1172   -2.2172    0.0000 C   0  0
   -0.5931   -2.6414    0.0000 O   0  0
    0.8379   -2.6207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C07646

> <Synonyms>
Carboxyphosphamide
 Carboxycyclophosphamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carboxyphosphamide

> <Canonical_Smiles>
NP(=O)(OCCC(=O)O)N(CCCl)CCCl

> <MMDid>
4941

> <Molecular_Formula>
C7H15Cl2N2O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.01465042

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.0034    0.2276    0.0000 N   0  0
   -0.0034   -0.6000    0.0000 P   0  0
   -0.7138    0.6414    0.0000 C   0  0
    0.7172    0.6379    0.0000 C   0  0
    0.8276   -0.6000    0.0000 N   0  0
   -0.0069   -1.4310    0.0000 O   0  0
   -0.8310   -0.6000    0.0000 O   0  0
   -1.4310    0.2276    0.0000 C   0  0
    1.4345    0.2241    0.0000 C   0  0
   -2.1483    0.6414    0.0000 Cl  0  0
    2.1517    0.6310    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C07647

> <Synonyms>
Phosphoramide mustard
 Phosphamide mustard

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phosphoramide mustard

> <Canonical_Smiles>
NP(=O)(O)N(CCCl)CCCl

> <MMDid>
4942

> <Molecular_Formula>
C4H11Cl2N2O2P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.99352042

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.3931   -0.4897    0.0000 C   0  0
   -0.3897    0.3379    0.0000 C   0  0
    0.3207   -0.9000    0.0000 N   0  0
   -1.1759   -0.7414    0.0000 N   0  0
    0.3207    0.7483    0.0000 C   0  0
   -1.1759    0.5931    0.0000 N   0  0
    1.0379   -0.4897    0.0000 C   0  0
   -1.6621   -0.0759    0.0000 C   0  0
    1.0379    0.3379    0.0000 N   0  0
    0.3241    1.5759    0.0000 S   0  0
    1.7552   -0.8966    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  6  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C07648

> <Synonyms>
Thioguanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thioguanine

> <Canonical_Smiles>
Nc1nc(S)c2nc[nH]c2n1

> <MMDid>
4943

> <Molecular_Formula>
C5H5N5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.026566

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   20.7957  -18.3013    0.0000 C   0  0
   19.5791  -19.0057    0.0000 C   0  0
   22.0068  -19.0057    0.0000 N   0  0
   20.7843  -16.8981    0.0000 O   0  0
   19.5791  -20.4030    0.0000 C   0  0
   18.3622  -18.3013    0.0000 F   0  0
   22.0068  -20.4030    0.0000 C   0  0
   20.7957  -21.1017    0.0000 N   0  0
   23.2061  -21.1017    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  2  0
  7  8  1  0
M  END
> <Source_Id>
C07649
DB00544

> <Synonyms>
5-FU
 Fluorouracil
 5-Fluorouracil
Fluorouracil

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5-FU

> <Canonical_Smiles>
FC1=CNC(=O)NC1=O

> <MMDid>
4944

> <Molecular_Formula>
C4H3FN2O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.0178562

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   21.2496  -14.8569    0.0000 C   0  0  1  0  0  0
   22.5834  -14.4240    0.0000 N   0  0
   20.8166  -16.1850    0.0000 C   0  0
   20.1145  -14.0320    0.0000 O   0  0
   23.6131  -15.3601    0.0000 C   0  0
   22.8701  -13.0550    0.0000 C   0  0
   19.4125  -16.1850    0.0000 C   0  0  1  0  0  0
   21.6415  -17.3199    0.0000 F   0  0
   22.1681  -16.5418    0.0000 F   0  0
   18.9795  -14.8569    0.0000 C   0  0  1  0  0  0
   24.9469  -14.9272    0.0000 N   0  0
   23.3206  -16.7291    0.0000 O   0  0
   24.2040  -12.6222    0.0000 C   0  0
   18.5935  -17.3199    0.0000 O   0  0
   17.6456  -14.4240    0.0000 C   0  0
   25.2394  -13.5582    0.0000 C   0  0
   16.6102  -15.3659    0.0000 O   0  0
   26.5733  -13.1312    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  6
 10 15  1  1
 11 16  2  0
 15 17  1  0
 16 18  1  0
  7 10  1  0
 13 16  1  0
M  END
> <Source_Id>
C07650
DB00441

> <Synonyms>
Gemcitabine
Gemcitabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Gemcitabine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <MMDid>
4945

> <Molecular_Formula>
C9H11F2N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.0717634

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.3552    0.2069    0.0000 C   0  0
   -0.3586   -0.2103    0.0000 N   0  0
    1.0724   -0.2069    0.0000 C   0  0
   -1.0724    0.2069    0.0000 C   0  0
    1.7897    0.2103    0.0000 C   0  0
   -1.7897   -0.2103    0.0000 C   0  0
    2.5069   -0.2034    0.0000 N   0  0
   -2.5069    0.2069    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C07651

> <Synonyms>
WR 1065

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
WR 1065

> <Canonical_Smiles>
NCCCNCCS

> <MMDid>
4946

> <Molecular_Formula>
C5H14N2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.087769

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
   24.5408  -18.3925    0.0000 C   0  0
   25.7249  -19.0925    0.0000 C   0  0  2  0  0  0
   24.5467  -17.0217    0.0000 C   0  0  2  0  0  0
   23.3450  -19.0808    0.0000 C   0  0
   26.9791  -18.4099    0.0000 C   0  0  1  0  0  0
   25.7249  -20.4632    0.0000 C   0  0
   25.7483  -16.3508    0.0000 C   0  0
   23.3683  -16.3275    0.0000 C   0  0
   23.3392  -20.4515    0.0000 C   0  0
   22.1551  -18.3867    0.0000 C   0  0
   26.9267  -17.0451    0.0000 C   0  0  2  0  0  0
   29.2774  -18.4392    0.0000 C   0  0
   24.5234  -21.1458    0.0000 C   0  0
   23.3859  -14.9625    0.0000 C   0  0
   22.1725  -17.0101    0.0000 C   0  0
   22.1551  -21.1399    0.0000 C   0  0
   20.9650  -19.0808    0.0000 C   0  0
   28.1225  -16.3799    0.0000 C   0  0  1  0  0  0
   26.9500  -15.7500    0.0000 C   0  0
   29.2950  -17.0742    0.0000 C   0  0
   22.1959  -14.2625    0.0000 C   0  0
   20.9884  -16.3158    0.0000 C   0  0
   20.9650  -20.4515    0.0000 C   0  0
   29.2483  -15.6801    0.0000 C   0  0
   21.0000  -14.9451    0.0000 C   0  0
   19.7751  -21.1399    0.0000 O   0  0
   30.4208  -14.9625    0.0000 C   0  0
   19.8159  -14.2392    0.0000 N   0  0
   31.5932  -14.2392    0.0000 C   0  0
   19.8276  -12.8684    0.0000 C   0  0
   18.6201  -14.9217    0.0000 C   0  0
   28.1225  -14.6999    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 11 18  1  0
 11 19  1  1
 12 20  1  0
 14 21  1  0
 15 22  2  0
 16 23  1  0
 18 24  1  6
 21 25  2  0
 23 26  2  0
 24 27  3  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  0
  7 11  1  0
  9 13  1  0
 17 23  1  0
 18 20  1  0
 22 25  1  0
 18 32  1  1
M  END
> <Source_Id>
C07652
DB00834

> <Synonyms>
Mifepristone
 RU-486
Mifepristone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mifepristone

> <Canonical_Smiles>
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

> <MMDid>
4947

> <Molecular_Formula>
C29H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.266779

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   37.4824  -21.0933    0.0000 C   0  0
   38.6779  -20.4604    0.0000 C   0  0
   36.2166  -20.4604    0.0000 C   0  0
   38.6779  -19.0539    0.0000 C   0  0
   39.8733  -21.0933    0.0000 N   0  3
   36.2166  -19.0539    0.0000 C   0  0
   37.4824  -18.3507    0.0000 C   0  0
   39.8733  -22.4997    0.0000 O   0  0
   41.1391  -20.3901    0.0000 O   0  5
   35.0211  -18.3507    0.0000 N   0  0
   33.8257  -19.0539    0.0000 C   0  0
   32.6302  -18.3507    0.0000 C   0  0
   33.8257  -20.3901    0.0000 O   0  0
   31.3644  -19.0539    0.0000 C   0  0
   32.6302  -16.9443    0.0000 C   0  0
   39.8987  -18.3557    0.0000 C   0  0
   41.1167  -17.6524    0.0000 F   0  0
   39.1955  -17.1377    0.0000 F   0  0
   40.6020  -19.5737    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
  6  7  1  0
  4 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  CHG  2   5   1   9  -1
M  END
> <Source_Id>
C07653
DB00499

> <Synonyms>
Flutamide
Flutamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Flutamide

> <Canonical_Smiles>
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]

> <MMDid>
4948

> <Molecular_Formula>
C11H11F3N2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.0721776

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   26.0400  -17.2200    0.0000 C   0  0
   26.0400  -18.6200    0.0000 C   0  0
   27.2300  -19.3200    0.0000 C   0  0
   28.4900  -18.6200    0.0000 C   0  0
   28.4900  -17.2200    0.0000 C   0  0
   27.2300  -16.5200    0.0000 C   0  0
   29.6800  -19.3200    0.0000 C   0  0
   30.8700  -18.6200    0.0000 C   0  0
   30.8700  -17.2200    0.0000 C   0  0  1  0  0  0
   29.6800  -16.5200    0.0000 C   0  0
   32.1300  -19.3200    0.0000 C   0  0
   33.3200  -18.6200    0.0000 C   0  0  1  0  0  0
   33.3200  -17.2200    0.0000 C   0  0  1  0  0  0
   32.1300  -16.5200    0.0000 C   0  0  1  0  0  0
   34.5100  -19.3200    0.0000 C   0  0
   35.7700  -18.6200    0.0000 C   0  0
   35.7700  -17.2200    0.0000 C   0  0
   34.5100  -16.5200    0.0000 C   0  0  1  0  0  0
   29.6800  -15.1200    0.0000 C   0  0
   29.6800  -20.7200    0.0000 O   0  0
   34.5100  -20.7200    0.0000 O   0  0
   27.2300  -20.7200    0.0000 O   0  0
   32.1300  -20.7200    0.0000 O   0  0
   36.9600  -19.3200    0.0000 C   0  0
   38.1500  -18.6200    0.0000 N   0  0
   36.9600  -20.7200    0.0000 O   0  0
   36.9600  -16.5200    0.0000 O   0  0
   32.1300  -14.9100    0.0000 O   0  0
   34.5100  -14.3500    0.0000 N   0  0
   33.3200  -20.0200    0.0000 O   0  0
   35.7000  -13.6500    0.0000 C   0  0
   33.3200  -13.6500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
  9 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  1  0
 10 19  2  0
  7 20  2  0
 15 21  2  0
  3 22  1  0
 11 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  2  0
 17 27  1  0
 14 28  1  6
 18 29  1  6
 12 30  1  6
 29 31  1  0
 29 32  1  0
M  END
> <Source_Id>
C07654

> <Synonyms>
Methacycline
 Metacycline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methacycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
4949

> <Molecular_Formula>
C22H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.137618

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -0.0379    0.9862    0.0000 C   0  0  2  0  0  0
    0.7897    0.9862    0.0000 C   0  0  1  0  0  0
   -0.2931    1.7690    0.0000 C   0  0  1  0  0  0
   -0.8414    0.7724    0.0000 C   0  0
   -0.4586    0.2724    0.0000 O   0  0
    0.9966    0.1897    0.0000 O   0  0
    1.0448    1.7690    0.0000 C   0  0  1  0  0  0
    0.3759    2.2586    0.0000 O   0  0
   -1.0103    2.1862    0.0000 C   0  0
   -1.5586    1.1862    0.0000 O   0  0
    0.7828   -0.6103    0.0000 C   0  0  1  0  0  0
    1.6276    2.3621    0.0000 O   0  0
    0.7862   -1.4379    0.0000 C   0  0  2  0  0  0
    0.0621   -0.1966    0.0000 O   0  0
    0.0690   -1.8517    0.0000 C   0  0  1  0  0  0
    1.4966   -1.8483    0.0000 N   0  0
   -0.6483   -0.6103    0.0000 C   0  0  2  0  0  0
   -0.6483   -1.4379    0.0000 C   0  0  2  0  0  0
    0.0621   -2.6724    0.0000 O   0  0
    2.2103   -1.4310    0.0000 C   0  0
   -1.3655   -0.1966    0.0000 C   0  0
   -1.3655   -1.8414    0.0000 O   0  0
   -2.0828   -0.6069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  2  0
 11  6  1  1
  7 12  1  1
 11 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  6
 16 20  1  0
 17 21  1  6
 18 22  1  1
 21 23  1  0
  7  8  1  0
 17 18  1  0
M  END
> <Source_Id>
C07655

> <Synonyms>
Streptobiosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Streptobiosamine

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O)O[C@@H](C)[C@]2(O)C=O

> <MMDid>
4950

> <Molecular_Formula>
C13H23NO9

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.137284

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   45.3905  -23.7958    0.0000 C   0  0  1  0  0  0
   45.3905  -22.4012    0.0000 C   0  0  1  0  0  0
   46.5758  -21.7040    0.0000 C   0  0
   47.8308  -22.4012    0.0000 O   0  0
   47.8308  -23.7958    0.0000 C   0  0  1  0  0  0
   46.5758  -24.4930    0.0000 C   0  0  2  0  0  0
   49.0162  -24.4930    0.0000 O   0  0
   50.2016  -23.7958    0.0000 C   0  0  2  0  0  0
   50.2016  -22.4012    0.0000 C   0  0  2  0  0  0
   51.4566  -21.7040    0.0000 C   0  0  1  0  0  0
   52.6421  -22.4012    0.0000 C   0  0  2  0  0  0
   52.6421  -23.7958    0.0000 C   0  0
   51.4566  -24.4930    0.0000 C   0  0  1  0  0  0
   51.4738  -20.3097    0.0000 O   0  0
   46.5587  -25.8876    0.0000 O   0  0
   44.1799  -21.7089    0.0000 C   0  0
   45.3905  -21.0067    0.0000 O   0  0
   44.1799  -24.4881    0.0000 N   0  0
   42.9962  -23.7980    0.0000 C   0  0
   48.9997  -21.6941    0.0000 O   0  0
   53.8526  -21.7089    0.0000 N   0  0
   51.4738  -25.8876    0.0000 N   0  0
   52.6769  -19.6345    0.0000 C   0  0  1  0  0  0
   53.8914  -20.3561    0.0000 O   0  0
   55.2473  -19.6740    0.0000 C   0  0  1  0  0  0
   55.1952  -18.2797    0.0000 C   0  0
   53.9108  -17.5580    0.0000 C   0  0
   52.6947  -18.2401    0.0000 C   0  0  1  0  0  0
   51.4989  -17.5295    0.0000 N   0  0
   56.4246  -20.3697    0.0000 C   0  0  1  0  0  0
   57.6324  -19.6885    0.0000 C   0  0
   56.4104  -21.7625    0.0000 N   0  0
   57.6121  -22.4726    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 10 14  1  6
  6 15  1  6
  2 16  1  6
  2 17  1  1
  1 18  1  1
 18 19  1  0
  9 20  1  1
 11 21  1  1
 13 22  1  1
 23 14  1  6
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 28 29  1  6
 25 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
M  END
> <Source_Id>
C07656

> <Synonyms>
Gentamicin C1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentamicin C1

> <Canonical_Smiles>
CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1

> <MMDid>
4951

> <Molecular_Formula>
C21H43N5O7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.31625

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   25.1585  -17.2149    0.0000 C   0  0  1  0  0  0
   26.3632  -17.9224    0.0000 C   0  0  1  0  0  0
   25.1645  -15.8172    0.0000 C   0  0  2  0  0  0
   23.9423  -17.8932    0.0000 O   0  0
   27.5794  -17.2323    0.0000 C   0  0
   26.3515  -19.3315    0.0000 N   0  0
   26.3807  -15.1215    0.0000 C   0  0  1  0  0  0
   23.9598  -15.1098    0.0000 O   0  0
   22.7319  -18.6007    0.0000 C   0  0  2  0  0  0
   27.5736  -15.8349    0.0000 C   0  0  1  0  0  0
   27.5502  -20.0392    0.0000 C   0  0
   26.4100  -13.7238    0.0000 O   0  0
   22.7377  -19.9983    0.0000 C   0  0  1  0  0  0
   21.5155  -17.8990    0.0000 O   0  0
   28.9243  -15.4664    0.0000 N   0  0
   27.6085  -21.4309    0.0000 C   0  0
   27.6262  -13.0340    0.0000 C   0  0  1  0  0  0
   21.5272  -20.6998    0.0000 C   0  0  2  0  0  0
   23.9540  -20.6881    0.0000 O   0  0
   20.2993  -18.6124    0.0000 C   0  0
   28.8366  -13.7238    0.0000 O   0  0
   27.6262  -11.6306    0.0000 C   0  0  1  0  0  0
   20.3053  -20.0098    0.0000 C   0  0  1  0  0  0
   21.5449  -22.0975    0.0000 N   0  0
   30.0471  -13.0340    0.0000 C   0  0
   28.8366  -10.9289    0.0000 C   0  0
   26.4217  -10.9289    0.0000 N   0  0
   20.5449  -23.0856    0.0000 C   0  0
   30.0471  -11.6306    0.0000 C   0  0
   31.2692  -13.7238    0.0000 C   0  0
   31.2750  -15.1215    0.0000 N   0  0
   19.0893  -20.7230    0.0000 C   0  0
   19.0928  -19.3098    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  6
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  1
 11 16  1  0
 17 12  1  6
 13 18  1  0
 13 19  1  6
 14 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  1
 21 25  1  0
 22 26  1  0
 22 27  1  6
 24 28  1  0
 25 29  2  0
 25 30  1  0
 30 31  1  0
  7 10  1  0
 20 23  1  0
 26 29  1  0
 23 32  1  0
 23 33  1  1
M  END
> <Source_Id>
C07657
DB00955

> <Synonyms>
Netilmicin
Netilmicin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Netilmicin

> <Canonical_Smiles>
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O

> <MMDid>
4952

> <Molecular_Formula>
C21H41N5O7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.3006

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   25.0333  -17.0983    0.0000 C   0  0
   26.2436  -16.3966    0.0000 S   0  0
   25.0392  -18.4959    0.0000 C   0  0
   23.8288  -16.3966    0.0000 C   0  0
   27.4540  -17.0983    0.0000 N   0  0
   27.2259  -15.4086    0.0000 O   0  0
   25.2439  -15.4086    0.0000 O   0  0
   23.8288  -19.1976    0.0000 C   0  0
   22.6184  -17.0866    0.0000 C   0  0
   28.6703  -16.3966    0.0000 C   0  0
   22.6125  -18.4959    0.0000 C   0  0
   28.7344  -14.9935    0.0000 N   0  0
   29.8748  -17.0983    0.0000 N   0  0
   21.4021  -19.1916    0.0000 N   0  0
   29.8748  -14.2918    0.0000 C   0  0
   31.0851  -16.4026    0.0000 C   0  0
   31.0909  -14.9935    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
  9 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C07658
D00587
DB00359

> <Synonyms>
Sulfadiazine
Sulfadiazine (JAN/USP/INN)
 Sulfapyrimidine
 Sulfadiazine (TN)
Sulfadiazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sulfadiazine

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2

> <MMDid>
4953

> <Molecular_Formula>
C10H10N4O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.052447

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   27.3000  -18.1300    0.0000 C   0  0
   26.0400  -17.4300    0.0000 C   0  0
   28.4900  -17.4300    0.0000 C   0  0
   27.3000  -19.5300    0.0000 C   0  0
   24.8500  -18.1300    0.0000 C   0  0
   26.0400  -16.0300    0.0000 C   0  0
   29.6800  -18.1300    0.0000 N   0  0
   28.4900  -16.0300    0.0000 O   0  0
   26.0400  -20.2300    0.0000 C   0  0
   24.8500  -19.5300    0.0000 C   0  0
   27.3000  -15.3300    0.0000 O   0  0
   30.9400  -17.4300    0.0000 C   0  0
   30.9400  -16.0300    0.0000 C   0  0
   32.1300  -18.1300    0.0000 C   0  0
   32.1300  -15.4000    0.0000 C   0  0
   33.3200  -17.5000    0.0000 C   0  0
   33.3200  -16.1000    0.0000 C   0  0
   34.5800  -15.4000    0.0000 S   0  0
   35.7700  -16.1000    0.0000 N   0  0
   33.5300  -14.4200    0.0000 O   0  0
   35.7700  -14.7000    0.0000 O   0  0
   36.9600  -15.4000    0.0000 C   0  0
   24.8500  -15.3300    0.0000 O   0  0
   38.1500  -16.2400    0.0000 N   0  0
   39.2700  -15.4000    0.0000 C   0  0
   38.8500  -14.0700    0.0000 C   0  0
   37.4500  -14.0700    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 22  1  0
  9 10  1  0
 16 17  1  0
  6 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  1  0
M  END
> <Source_Id>
C07659
D02440

> <Synonyms>
Sulfathalidine
 Phthalylsulfathiazole
 2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid
Phthalylsulfathiazole (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfathalidine

> <Canonical_Smiles>
OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3

> <MMDid>
4954

> <Molecular_Formula>
C17H13N3O5S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.029664

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.9724  -19.4164    0.0000 C   0  0
   25.7544  -20.1157    0.0000 C   0  0
   26.9667  -18.0235    0.0000 C   0  0
   28.1846  -20.1157    0.0000 N   0  0
   24.5425  -19.4104    0.0000 C   0  0
   25.7544  -21.5199    0.0000 O   0  0
   28.1729  -17.3185    0.0000 C   0  0
   25.7604  -17.3069    0.0000 C   0  0
   29.3909  -19.4104    0.0000 C   0  0
   28.1846  -21.5199    0.0000 C   0  0  2  0  0  0
   23.3186  -20.1157    0.0000 N   0  0
   24.5425  -18.0061    0.0000 C   0  0
   26.9724  -22.2134    0.0000 C   0  0
   29.3909  -18.0119    0.0000 C   0  0
   28.1670  -15.9257    0.0000 O   0  0
   29.3909  -22.2193    0.0000 C   0  0
   23.3129  -21.5199    0.0000 C   0  0
   22.1066  -19.4047    0.0000 C   0  0
   23.3186  -17.3185    0.0000 F   0  0
   30.5912  -17.3185    0.0000 C   0  0
   22.0950  -22.2076    0.0000 C   0  0
   20.8303  -20.1039    0.0000 C   0  0
   31.7974  -18.0178    0.0000 O   0  0
   30.5854  -15.9199    0.0000 O   0  0
   20.8887  -21.5083    0.0000 N   0  0
   19.6708  -22.2076    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
 10 16  1  1
 11 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 25 26  1  0
  8 12  2  0
  9 14  2  0
 10 13  1  0
 22 25  1  0
M  END
> <Source_Id>
C07660
HMDB01929
DB01137
DB06085

> <Synonyms>
Levofloxacin
 Ofloxacin S-(-)-form
Levofloxacin
Levofloxacin
MP-376

> <Source>
KEGG_Compound
HMDB
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Levofloxacin

> <Canonical_Smiles>
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O

> <MMDid>
4955

> <Molecular_Formula>
C18H20FN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.1437852

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   29.4634  -15.0276    0.0000 C   0  0
   30.6821  -15.7214    0.0000 N   0  0
   29.4517  -13.6338    0.0000 C   0  0
   28.2561  -15.7390    0.0000 C   0  0
   30.6704  -17.1270    0.0000 C   0  0
   31.8835  -15.0042    0.0000 C   0  0
   30.6529  -12.9281    0.0000 C   0  0
   28.2385  -12.9340    0.0000 C   0  0
   27.0431  -15.0509    0.0000 C   0  0
   28.3085  -17.1504    0.0000 O   0  0
   31.3702  -18.3459    0.0000 C   0  0
   29.9590  -18.3343    0.0000 C   0  0
   31.8718  -13.6105    0.0000 C   0  0
   30.6413  -11.5227    0.0000 O   0  0
   27.0373  -13.6396    0.0000 C   0  0
   25.9116  -15.8264    0.0000 N   0  0
   27.3172  -18.1476    0.0000 C   0  0
   33.0791  -12.9107    0.0000 C   0  0
   25.8184  -12.9457    0.0000 F   0  0
   25.9116  -17.2259    0.0000 C   0  0
   24.6986  -15.1324    0.0000 C   0  0
   34.2919  -13.6162    0.0000 O   0  0
   33.1431  -11.5110    0.0000 O   0  0
   24.7044  -17.9316    0.0000 C   0  0
   23.4855  -15.8264    0.0000 C   0  0
   23.4855  -17.2259    0.0000 N   0  0
   24.6869  -19.3313    0.0000 C   0  0
  9 15  2  0
 11 12  1  0
 25 26  1  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  2  0
 20 24  1  0
 21 25  1  0
 24 26  1  0
 24 27  1  0
  7 13  1  0
M  END
> <Source_Id>
C07661
DB01044

> <Synonyms>
Gatifloxacin
 AM 1155
Gatifloxacin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Gatifloxacin

> <Canonical_Smiles>
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O

> <MMDid>
4956

> <Molecular_Formula>
C19H22FN3O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.1594352

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.0745  -16.6053    0.0000 C   0  0
   26.0745  -15.2064    0.0000 C   0  0
   27.2868  -17.3048    0.0000 N   0  0
   24.8620  -17.3048    0.0000 C   0  0
   27.2402  -14.5069    0.0000 C   0  0
   24.8620  -14.5069    0.0000 C   0  0
   27.2868  -18.7037    0.0000 C   0  0
   28.4992  -16.5587    0.0000 C   0  0
   23.6496  -16.6053    0.0000 C   0  0
   24.8620  -18.7037    0.0000 F   0  0
   28.4992  -15.1598    0.0000 C   0  0
   27.2402  -13.1080    0.0000 O   0  0
   23.6496  -15.2064    0.0000 C   0  0
   24.8620  -13.1080    0.0000 N   0  0
   27.9863  -19.9162    0.0000 C   0  0
   26.5407  -19.8695    0.0000 C   0  0
   29.6650  -14.4603    0.0000 C   0  0
   22.4372  -14.5069    0.0000 F   0  0
   30.8774  -15.2064    0.0000 O   0  0
   29.6650  -13.0614    0.0000 O   0  0
   22.4372  -17.3048    0.0000 N   0  0
   21.2248  -16.6053    0.0000 C   0  0
   20.0124  -17.3048    0.0000 C   0  0  1  0  0  0
   20.0124  -18.7037    0.0000 N   0  0
   21.2248  -19.4032    0.0000 C   0  0  1  0  0  0
   22.4372  -18.7037    0.0000 C   0  0
   21.2714  -20.8021    0.0000 C   0  0
   18.8000  -16.6053    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 11 17  1  0
 13 18  1  0
 17 19  1  0
 17 20  2  0
  8 11  2  0
  9 13  1  0
 15 16  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  1
 23 28  1  1
M  END
> <Source_Id>
C07662
D00590
DB01208

> <Synonyms>
Sparfloxacin
 cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8- difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
Sparfloxacin (JAN/USAN/INN)
 SPFX
 Zagam (TN)
Sparfloxacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sparfloxacin

> <Canonical_Smiles>
C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O

> <MMDid>
4957

> <Molecular_Formula>
C19H22F2N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1659974

$$$$

  SciTegic01210910582D

 29 33  0  0  0  0            999 V2000
   26.7434  -17.1440    0.0000 C   0  0
   27.9595  -17.8397    0.0000 N   0  0
   25.5333  -17.8456    0.0000 C   0  0
   26.7376  -15.7466    0.0000 C   0  0
   27.9478  -19.2429    0.0000 C   0  0
   29.1638  -17.1323    0.0000 C   0  0
   24.3231  -17.1440    0.0000 C   0  0
   25.5216  -19.2429    0.0000 O   0  0
   27.9478  -15.0393    0.0000 C   0  0
   25.5333  -15.0451    0.0000 C   0  0
   28.6377  -20.4589    0.0000 C   0  0
   27.2346  -20.4414    0.0000 C   0  0
   29.1581  -15.7349    0.0000 C   0  0
   23.1363  -18.0386    0.0000 N   0  0
   24.3231  -15.7466    0.0000 C   0  0
   24.3055  -19.9445    0.0000 C   0  0
   27.9302  -13.6478    0.0000 O   0  0
   30.3624  -15.0393    0.0000 C   0  0
   22.3002  -16.9101    0.0000 C   0  0
   22.3236  -19.1786    0.0000 C   0  0
   23.1069  -15.0510    0.0000 F   0  0
   31.5668  -15.7466    0.0000 O   0  0
   30.3566  -13.6421    0.0000 O   0  0
   20.9730  -17.3604    0.0000 C   0  0
   20.9847  -18.7517    0.0000 C   0  0
   19.7628  -16.6705    0.0000 C   0  0
   19.7862  -19.4533    0.0000 N   0  0
   18.5643  -17.3778    0.0000 C   0  0
   18.5760  -18.7693    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  0
 15 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
  9 13  1  0
 10 15  1  0
 11 12  1  0
 24 25  1  0
 28 29  1  0
M  END
> <Source_Id>
C07663

> <Synonyms>
Moxifloxacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Moxifloxacin

> <Canonical_Smiles>
COc1c(N2CC3CCCNC3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O

> <MMDid>
4958

> <Molecular_Formula>
C21H24FN3O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.1750852

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   20.8546  -15.7456    0.0000 C   0  0
   22.0442  -16.4454    0.0000 N   0  0
   20.8546  -14.3460    0.0000 C   0  0
   19.5949  -16.4454    0.0000 N   0  0
   22.0442  -17.8450    0.0000 C   0  0
   23.2339  -15.7456    0.0000 C   0  0
   21.9743  -13.6462    0.0000 C   0  0
   19.5949  -13.6462    0.0000 C   0  0
   18.4052  -15.7456    0.0000 C   0  0
   23.3039  -18.5448    0.0000 C   0  0
   20.8546  -18.5448    0.0000 C   0  0
   23.2339  -14.3460    0.0000 C   0  0
   21.9743  -12.2465    0.0000 O   0  0
   18.4052  -14.3460    0.0000 C   0  0
   17.2156  -16.5154    0.0000 N   0  0
   23.3039  -20.0144    0.0000 C   0  0
   24.4936  -17.8450    0.0000 F   0  0
   20.8546  -19.9444    0.0000 C   0  0
   24.4236  -13.6462    0.0000 C   0  0
   17.2156  -13.6462    0.0000 F   0  0
   22.0442  -20.6442    0.0000 C   0  0
   25.6133  -14.3460    0.0000 O   0  0
   24.4236  -12.2465    0.0000 O   0  0
   22.0442  -22.1138    0.0000 F   0  0
   15.9097  -16.0116    0.0000 C   0  0
   15.0272  -17.0979    0.0000 C   0  0  1  0  0  0
   15.7875  -18.2730    0.0000 C   0  0  1  0  0  0
   17.2100  -17.9130    0.0000 C   0  0
   14.3464  -18.2649    0.0000 C   0  0  2  0  0  0
   13.1307  -18.9585    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  1  0
 16 21  2  0
 19 22  1  0
 19 23  2  0
 21 24  1  0
  7 12  1  0
  9 14  1  0
 18 21  1  0
 15 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  1
 15 28  1  0
 26 29  1  0
 29 27  1  0
 29 30  1  6
M  END
> <Source_Id>
C07664

> <Synonyms>
Trovafloxacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trovafloxacin

> <Canonical_Smiles>
N[C@@H]1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F

> <MMDid>
4959

> <Molecular_Formula>
C20H15F3N4O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.1096256

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.9768  -17.0041    0.0000 C   0  0
   21.7643  -17.7035    0.0000 C   0  0
   22.9768  -15.6052    0.0000 C   0  0
   24.1833  -17.7035    0.0000 C   0  0
   20.5461  -17.0041    0.0000 C   0  0
   21.7643  -14.9000    0.0000 C   0  0
   25.3897  -17.0041    0.0000 N   0  0
   24.1717  -19.1024    0.0000 S   0  0
   20.5461  -15.6052    0.0000 N   0  0
   19.3338  -17.7035    0.0000 C   0  0
   18.1213  -17.0041    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
 10 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C07665
DB00609

> <Synonyms>
Ethionamide
Ethionamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethionamide

> <Canonical_Smiles>
CCc1cc(ccn1)C(=S)N

> <MMDid>
4960

> <Molecular_Formula>
C8H10N2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.056469

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   21.9800  -14.6136    0.0000 S   0  0
   23.1922  -15.3246    0.0000 C   0  0
   20.7736  -15.3187    0.0000 C   0  0
   20.9776  -13.6228    0.0000 O   0  0
   22.9708  -13.6228    0.0000 O   0  0
   24.4045  -14.6195    0.0000 C   0  0
   23.1922  -16.7234    0.0000 C   0  0
   19.5614  -14.6136    0.0000 C   0  0
   20.7736  -16.7175    0.0000 C   0  0
   25.6050  -15.3187    0.0000 C   0  0
   24.4045  -17.4168    0.0000 C   0  0
   18.3433  -15.3187    0.0000 C   0  0
   19.5614  -17.4168    0.0000 C   0  0
   25.6167  -16.7234    0.0000 C   0  0
   18.3433  -16.7175    0.0000 C   0  0
   26.8174  -17.4285    0.0000 N   0  0
   17.1369  -17.4168    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 12 15  2  0
 14 16  1  0
 15 17  1  0
 11 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C07666
D00592
DB00250

> <Synonyms>
Dapsone
 4,4'-Sulfonylbisbenzenamine
 Diaphenylsulfone
Diaphenylsulfone (JAN)
 Dapsone (USP)
 Aczone (TN)
Dapsone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dapsone

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2

> <MMDid>
4961

> <Molecular_Formula>
C12H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.061949

$$$$

  SciTegic01210910582D

 38 41  0  0  0  0            999 V2000
   -1.7897    1.0448    0.0000 C   0  0
   -1.7931    0.2138    0.0000 C   0  0
   -2.5035    1.4621    0.0000 C   0  0
   -1.0690    1.4586    0.0000 C   0  0
   -2.5035   -0.1966    0.0000 C   0  0
   -1.0759   -0.2000    0.0000 C   0  0
   -3.2241    1.0448    0.0000 C   0  0
   -2.5035    2.2897    0.0000 C   0  0
   -0.3517    1.0379    0.0000 C   0  0
   -3.2241    0.2138    0.0000 C   0  0
   -2.5035   -1.0276    0.0000 C   0  0
   -0.3552    0.2069    0.0000 C   0  0
   -1.0793   -1.0310    0.0000 O   0  0
   -3.9448    1.4621    0.0000 O   0  0
   -1.7828    2.7000    0.0000 C   0  0
   -3.2207    2.7034    0.0000 C   0  0
    0.3655    1.4517    0.0000 C   0  0
   -3.9448   -0.2000    0.0000 O   0  0
   -3.2207   -1.4448    0.0000 O   0  0
    0.3586   -0.2069    0.0000 C   0  0
    1.0759    0.2034    0.0000 C   0  0
    0.3517   -1.0345    0.0000 C   0  0
    1.7897   -0.2138    0.0000 C   0  0
    1.0759    1.0310    0.0000 O   0  0
    1.0655   -1.4552    0.0000 C   0  0
   -0.3655   -1.4483    0.0000 C   0  0
    1.7862   -1.0379    0.0000 C   0  0
    2.5103    0.1966    0.0000 C   0  0
    2.5035   -1.4586    0.0000 C   0  0
    3.2241   -0.2172    0.0000 C   0  0
    2.5138    1.0241    0.0000 C   0  0
    3.2207   -1.0448    0.0000 C   0  0
    2.5000   -2.2862    0.0000 C   0  0
    3.9448    0.1897    0.0000 O   0  0
    3.2345    1.4379    0.0000 O   0  0
    3.9379   -1.4655    0.0000 O   0  0
    1.7793   -2.6966    0.0000 C   0  0
    3.2172   -2.7034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
 30 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  0
  7 10  1  0
  9 12  1  0
 25 27  1  0
 30 32  1  0
M  END
> <Source_Id>
C07667
LMPR0103330002

> <Synonyms>
Gossypol
LMPR0103330002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gossypol

> <Canonical_Smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O

> <MMDid>
4962

> <Molecular_Formula>
C30H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.19407

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   24.8720  -18.3329    0.0000 C   0  0
   24.8720  -19.7306    0.0000 C   0  0
   23.6613  -17.6310    0.0000 C   0  0
   26.0827  -17.6310    0.0000 N   0  0
   23.6613  -20.4325    0.0000 C   0  0
   26.0827  -20.4325    0.0000 Cl  0  0
   22.4447  -18.3329    0.0000 C   0  0
   23.6613  -16.2332    0.0000 Cl  0  0
   27.2932  -18.3386    0.0000 C   0  0
   22.4447  -19.7306    0.0000 C   0  0
   28.4279  -17.5140    0.0000 N   0  0
   27.7261  -19.6664    0.0000 N   0  0
   21.2340  -20.4325    0.0000 N   0  0
   29.5626  -18.3386    0.0000 C   0  0
   29.1240  -19.6664    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  7 10  2  0
 14 15  1  0
M  END
> <Source_Id>
C07668
D07461
DB00964

> <Synonyms>
Apraclonidine
Apraclonidine (INN)
 Iopidine (TN)
Apraclonidine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Apraclonidine

> <Canonical_Smiles>
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1

> <MMDid>
4963

> <Molecular_Formula>
C9H10Cl2N4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.02825142

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   28.5146  -13.6871    0.0000 N   0  0
   29.6588  -14.5054    0.0000 C   0  0
   28.9428  -12.3382    0.0000 C   0  0
   27.2872  -14.3903    0.0000 C   0  0
   30.7967  -13.6743    0.0000 C   0  0
   29.6781  -15.8478    0.0000 O   0  0
   30.3557  -12.3319    0.0000 C   0  0
   26.0662  -13.6806    0.0000 N   0  0
   27.2872  -15.7966    0.0000 O   0  0
   31.8899  -14.2879    0.0000 C   0  0
   31.1738  -11.1876    0.0000 C   0  0
   24.8516  -14.3840    0.0000 C   0  0
   32.9638  -13.6424    0.0000 C   0  0
   23.6306  -13.6806    0.0000 C   0  0
   22.4097  -14.3840    0.0000 C   0  0
   22.4032  -15.7966    0.0000 C   0  0
   21.1822  -13.6806    0.0000 C   0  0
   21.1822  -16.4998    0.0000 C   0  0
   19.9676  -14.3840    0.0000 C   0  0
   19.9741  -15.7966    0.0000 C   0  0
   18.7529  -16.4998    0.0000 S   0  0
   17.5257  -15.7903    0.0000 N   0  0
   18.7466  -17.9063    0.0000 O   0  0
   18.7722  -15.0616    0.0000 O   0  0
   16.3047  -16.4935    0.0000 C   0  0
   15.0901  -15.7903    0.0000 N   0  0
   16.3047  -17.9063    0.0000 O   0  0
   13.8691  -16.4935    0.0000 C   0  0
   13.8691  -17.9063    0.0000 C   0  0
   12.6480  -15.7903    0.0000 C   0  0
   12.6480  -18.6095    0.0000 C   0  0
   11.4207  -16.4935    0.0000 C   0  0
   11.4207  -17.9063    0.0000 C   0  0
   10.2061  -18.6095    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
  5  7  2  0
 19 20  1  0
 32 33  1  0
M  END
> <Source_Id>
C07669
DB00222

> <Synonyms>
Glimepiride
Glimepiride

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Glimepiride

> <Canonical_Smiles>
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCC(C)CC3)C1=O

> <MMDid>
4964

> <Molecular_Formula>
C24H34N4O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.224992

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   29.5484  -19.4440    0.0000 C   0  0
   29.5543  -20.8486    0.0000 C   0  0
   28.3361  -18.7446    0.0000 N   0  0
   30.7608  -18.7446    0.0000 C   0  0
   28.3478  -21.5481    0.0000 C   0  0  1  0  0  0
   30.7608  -21.5423    0.0000 C   0  0
   28.3361  -17.3457    0.0000 C   0  0
   27.1296  -19.4497    0.0000 C   0  0
   31.9790  -19.4440    0.0000 C   0  0
   27.1296  -20.8486    0.0000 N   0  0
   28.3478  -22.9469    0.0000 C   0  0
   31.9790  -20.8486    0.0000 C   0  0
   27.1238  -16.6520    0.0000 C   0  0
   25.9114  -18.7503    0.0000 C   0  0
   25.9173  -21.5481    0.0000 C   0  0
   29.5543  -23.6521    0.0000 C   0  0
   25.9114  -17.3514    0.0000 C   0  0
   24.7049  -20.8486    0.0000 C   0  0
   25.9173  -22.9469    0.0000 O   0  0
   29.5543  -25.0569    0.0000 C   0  0
   30.7666  -22.9469    0.0000 C   0  0
   23.4867  -21.5481    0.0000 C   0  0
   22.2744  -20.8486    0.0000 C   0  0
   23.4867  -22.9469    0.0000 C   0  0
   21.0679  -21.5538    0.0000 C   0  0
   22.2744  -23.6521    0.0000 C   0  0
   21.0562  -22.9469    0.0000 C   0  0
   19.8556  -20.8603    0.0000 O   0  0
   19.8497  -23.6521    0.0000 C   0  0
   18.6432  -21.5538    0.0000 C   0  0
   18.6375  -22.9410    0.0000 O   0  0
   19.9140  -25.0510    0.0000 O   0  0
   17.4309  -20.8603    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
  9 12  2  0
 14 17  1  0
 26 27  1  0
M  END
> <Source_Id>
C07670
DB00912

> <Synonyms>
Repaglinide
Repaglinide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Repaglinide

> <Canonical_Smiles>
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O

> <MMDid>
4965

> <Molecular_Formula>
C27H36N2O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.267508

$$$$

  SciTegic01210910582D

 96103  0  0  0  0            999 V2000
   17.3849  -12.6731    0.0000 C   0  0
   17.8294  -11.3483    0.0000 C   0  0
   16.1830  -13.3731    0.0000 C   0  0
   18.5107  -13.5056    0.0000 C   0  0
   19.2110  -11.3673    0.0000 C   0  0
   17.1484  -10.1371    0.0000 C   0  0
   16.1830  -14.7640    0.0000 C   0  0
   19.6462  -12.6920    0.0000 N   0  0
   19.9206  -10.1657    0.0000 C   0  0
   17.8484   -8.9449    0.0000 C   0  0
   14.9815  -15.4643    0.0000 N   0  0
   17.3849  -15.4643    0.0000 C   0  0
   19.2393   -8.9638    0.0000 C   0  0
   13.7703  -14.7640    0.0000 C   0  0
   18.5958  -14.7640    0.0000 N   0  0
   17.3849  -16.8552    0.0000 O   0  0
   12.5780  -15.4643    0.0000 C   0  0
   13.7703  -13.3731    0.0000 O   0  0
   19.8070  -15.4643    0.0000 C   0  0
   12.5780  -16.8552    0.0000 C   0  0
   11.3671  -14.7640    0.0000 N   0  0
   21.0088  -14.7640    0.0000 C   0  0
   19.8070  -16.8552    0.0000 C   0  0
   13.7703  -17.5458    0.0000 C   0  0
   10.1653  -15.4643    0.0000 C   0  0
   22.2008  -15.4643    0.0000 N   0  0
   21.0088  -13.3731    0.0000 O   0  0
   21.0088  -17.5458    0.0000 O   0  0
   15.0476  -16.9781    0.0000 C   0  0
   13.7911  -18.9367    0.0000 N   0  0
    8.9544  -14.7640    0.0000 C   0  0
   10.1653  -16.8552    0.0000 O   0  0
   23.4120  -14.7640    0.0000 C   0  0
   15.9750  -18.0189    0.0000 N   0  0
   15.2844  -19.2301    0.0000 C   0  0
    7.6957  -15.3224    0.0000 C   0  0
    8.8311  -13.3731    0.0000 N   0  0
   23.4120  -13.3731    0.0000 C   0  0
   24.6139  -15.4643    0.0000 C   0  0
    6.7685  -14.2816    0.0000 C   0  0
    7.4688  -13.0798    0.0000 C   0  0
   24.5439  -12.6731    0.0000 C   0  0
   25.8154  -14.7640    0.0000 N   0  0
   24.6139  -16.8552    0.0000 O   0  0
    6.9104  -11.8121    0.0000 O   0  0
   25.8058  -13.3731    0.0000 C   0  0
   24.6043  -11.2822    0.0000 C   0  0
   27.0266  -15.4643    0.0000 C   0  0
   27.0170  -12.6731    0.0000 C   0  0
   25.8058  -10.6009    0.0000 C   0  0
   27.0266  -17.6594    0.0000 C   0  0
   28.2282  -14.7640    0.0000 C   0  0
   27.0170  -11.2822    0.0000 C   0  0
   25.8154  -18.3597    0.0000 C   0  0
   29.4298  -15.4643    0.0000 N   0  0
   28.2282  -13.3731    0.0000 O   0  0
   28.2186  -10.6009    0.0000 O   0  0
   24.4339  -18.0757    0.0000 C   0  0
   25.9669  -19.7410    0.0000 N   0  0
   30.6316  -14.7640    0.0000 C   0  0
   23.7432  -19.2965    0.0000 N   0  0
   24.6989  -20.3277    0.0000 C   0  0
   31.8332  -15.4643    0.0000 C   0  0
   30.6316  -13.3731    0.0000 C   0  0
   22.3523  -19.4573    0.0000 C   0  0
   33.0348  -14.7640    0.0000 N   0  0
   31.8332  -16.8552    0.0000 O   0  0
   31.8332  -12.6731    0.0000 C   0  0
   21.7942  -20.7346    0.0000 C   0  0
   34.2460  -15.4643    0.0000 C   0  0
   31.8332  -11.2822    0.0000 C   0  0
   33.0348  -13.3731    0.0000 C   0  0
   20.4033  -20.8954    0.0000 C   0  0
   22.6267  -21.8604    0.0000 C   0  0
   35.4572  -14.7640    0.0000 C   0  0
   34.2460  -16.8552    0.0000 C   0  0
   19.8449  -22.1823    0.0000 C   0  0
   22.0686  -23.1474    0.0000 C   0  0
   36.6587  -15.4643    0.0000 N   0  0
   35.4572  -13.3731    0.0000 O   0  0
   33.0348  -17.5458    0.0000 C   0  0
   20.6776  -23.3082    0.0000 C   0  0
   38.0497  -15.4453    0.0000 C   0  0
   36.2518  -16.7891    0.0000 C   0  0
   33.0348  -18.9367    0.0000 C   0  0
   38.4945  -16.7605    0.0000 C   0  0
   39.2512  -14.7451    0.0000 C   0  0
   37.3779  -17.5837    0.0000 C   0  0
   31.8332  -19.6370    0.0000 N   0  0
   40.4531  -15.4453    0.0000 N   0  0
   39.2512  -13.3542    0.0000 O   0  0
   30.6316  -18.9367    0.0000 C   0  0
   40.4435  -16.8362    0.0000 C   0  0
   29.4298  -19.6370    0.0000 N   0  0
   30.6316  -17.5458    0.0000 N   0  0
   41.6799  -17.5569    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 29 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  1  0
 33 38  1  0
 33 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 39 44  2  0
 41 45  2  0
 42 46  2  0
 42 47  1  0
 43 48  1  0
 46 49  1  0
 47 50  2  0
 48 51  1  0
 48 52  1  0
 49 53  2  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 54 58  2  0
 54 59  1  0
 55 60  1  0
 58 61  1  0
 59 62  2  0
 60 63  1  0
 60 64  1  0
 61 65  1  0
 63 66  1  0
 63 67  2  0
 64 68  1  0
 65 69  1  0
 66 70  1  0
 68 71  1  0
 68 72  1  0
 69 73  2  0
 69 74  1  0
 70 75  1  0
 70 76  1  0
 73 77  1  0
 74 78  2  0
 75 79  1  0
 75 80  2  0
 76 81  1  0
 77 82  2  0
 79 83  1  0
 79 84  1  0
 81 85  1  0
 83 86  1  0
 83 87  1  0
 84 88  1  0
 85 89  1  0
 87 90  1  0
 87 91  2  0
 89 92  1  0
 90 93  1  0
 92 94  1  0
 92 95  2  0
  5  8  1  0
 10 13  1  0
 34 35  1  0
 40 41  1  0
 50 53  1  0
 61 62  1  0
 78 82  1  0
 86 88  1  0
 93 96  1  0
M  END
> <Source_Id>
C07671

> <Synonyms>
Histrelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Histrelin

> <Canonical_Smiles>
CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc2cn(Cc3ccccc3)cn2)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CO)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(Cc7c[nH]cn7)NC(=O)C8CCC(=O)N8

> <MMDid>
4966

> <Molecular_Formula>
C66H86N18O12

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
18

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1322.667262

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.7172    0.0586    0.0000 C   0  0
    0.0000    0.4759    0.0000 N   0  0
   -1.4379    0.4759    0.0000 N   0  0
   -0.7172   -0.7724    0.0000 N   0  0
    0.7172    0.0586    0.0000 C   0  0
    1.4379    0.4759    0.0000 N   0  0
    0.7172   -0.7724    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C07672

> <Synonyms>
Biguanide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Biguanide

> <Canonical_Smiles>
NC(=N)NC(=N)N

> <MMDid>
4967

> <Molecular_Formula>
C2H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.070145

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    1.5310    0.1621    0.0000 C   0  0
    0.8138    0.5793    0.0000 C   0  0
    1.5276   -0.6621    0.0000 C   0  0
    2.2483    0.5862    0.0000 C   0  0
    0.0966    0.1621    0.0000 C   0  0
    2.2483   -1.0724    0.0000 C   0  0
    2.9655    0.1690    0.0000 C   0  0
   -0.6207    0.5793    0.0000 N   0  0
    2.9655   -0.6621    0.0000 C   0  0
   -1.3379    0.1621    0.0000 C   0  0
   -2.0552    0.5793    0.0000 N   0  0
   -1.3379   -0.6655    0.0000 N   0  0
   -2.7759    0.1621    0.0000 C   0  0
   -3.4931    0.5793    0.0000 N   0  0
   -2.7759   -0.6655    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7  9  1  0
M  END
> <Source_Id>
C07673

> <Synonyms>
Phenformin
 DBI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenformin

> <Canonical_Smiles>
NC(=N)NC(=N)NCCc1ccccc1

> <MMDid>
4968

> <Molecular_Formula>
C10H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.132745

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   21.2128  -16.3163    0.0000 N   0  0
   19.9976  -17.0197    0.0000 C   0  0
   22.4221  -17.0197    0.0000 C   0  0
   18.7881  -16.3163    0.0000 N   0  0
   19.9976  -18.4210    0.0000 N   0  0
   23.6372  -16.3163    0.0000 C   0  0
   17.5788  -17.0197    0.0000 C   0  0
   24.8465  -17.0197    0.0000 C   0  0
   16.3695  -16.3163    0.0000 N   0  0
   17.5788  -18.4210    0.0000 N   0  0
   26.0501  -16.3163    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
M  END
> <Source_Id>
C07674
D00595

> <Synonyms>
Buformin
 1-Butylbiguanide
Buformin (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Buformin

> <Canonical_Smiles>
CCCCNC(=N)NC(=N)N

> <MMDid>
4969

> <Molecular_Formula>
C6H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.132745

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   30.0630  -18.3787    0.0000 C   0  0
   28.8461  -17.6766    0.0000 C   0  0
   30.2152  -19.7712    0.0000 C   0  0
   31.3501  -17.8112    0.0000 S   0  0
   27.6350  -18.3787    0.0000 C   0  0
   31.5843  -20.0637    0.0000 N   0  0
   29.1795  -20.7131    0.0000 O   0  0
   32.2864  -18.8526    0.0000 C   0  0
   26.4239  -17.6766    0.0000 C   0  0
   27.6350  -19.7770    0.0000 C   0  0
   33.6789  -18.7064    0.0000 O   0  0
   25.2128  -18.3787    0.0000 C   0  0
   26.4239  -20.4791    0.0000 C   0  0
   25.2128  -19.7770    0.0000 C   0  0
   24.0016  -20.4791    0.0000 O   0  0
   22.7848  -19.7770    0.0000 C   0  0
   21.5736  -20.4791    0.0000 C   0  0
   20.3625  -19.7770    0.0000 C   0  0
   20.3625  -18.3845    0.0000 C   0  0
   19.1514  -20.4849    0.0000 N   0  0
   19.1514  -17.6883    0.0000 C   0  0
   17.9403  -19.7829    0.0000 C   0  0
   17.9403  -18.3845    0.0000 C   0  0
   16.7292  -17.6883    0.0000 C   0  0
   15.5121  -18.3845    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  6  8  1  0
 13 14  1  0
 22 23  1  0
M  END
> <Source_Id>
C07675
DB01132

> <Synonyms>
Pioglitazone
Pioglitazone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pioglitazone

> <Canonical_Smiles>
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <MMDid>
4970

> <Molecular_Formula>
C19H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.119464

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   21.9841  -14.0731    0.0000 C   0  0
   20.7938  -14.7732    0.0000 C   0  0
   23.2443  -14.7732    0.0000 C   0  0
   21.9841  -12.6728    0.0000 O   0  0
   20.7938  -16.1735    0.0000 C   0  0
   19.5336  -14.0731    0.0000 C   0  0
   23.2443  -16.1035    0.0000 C   0  0
   23.1743  -11.9727    0.0000 C   0  0
   22.0541  -16.8737    0.0000 C   0  0
   18.3433  -14.7732    0.0000 C   0  0
   19.5336  -12.6728    0.0000 O   0  0
   24.3646  -12.6028    0.0000 C   0  0
   22.0541  -18.2740    0.0000 N   0  0
   25.6248  -11.9026    0.0000 C   0  0
   24.3646  -14.0031    0.0000 O   0  0
   20.8638  -18.9741    0.0000 C   0  0
   26.8151  -12.6028    0.0000 N   0  0
   19.6036  -18.2740    0.0000 C   0  0
   20.8638  -20.3744    0.0000 O   0  0
   28.0053  -11.9026    0.0000 C   0  0
   18.4133  -19.0441    0.0000 C   0  0
   29.2656  -12.5328    0.0000 C   0  0
   28.0053  -10.5024    0.0000 C   0  0
   17.2231  -18.3440    0.0000 C   0  0
   31.9262  -16.3136    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
  7  9  2  0
M  END
> <Source_Id>
C07677

> <Synonyms>
Acebutolol hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acebutolol hydrochloride

> <Canonical_Smiles>
Cl.CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C

> <MMDid>
4971

> <Molecular_Formula>
C18H29ClN2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.18158571

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   32.4800  -19.6000    0.0000 C   0  0
   31.6400  -18.4800    0.0000 C   0  0
   31.9900  -17.1500    0.0000 C   0  0
   33.2500  -16.5900    0.0000 C   0  0
   33.8800  -19.6000    0.0000 C   0  0
   34.5100  -17.2200    0.0000 C   0  0
   34.7900  -18.5500    0.0000 N   0  0
   30.9400  -16.1700    0.0000 C   0  0
   29.5400  -16.5900    0.0000 C   0  0
   29.1900  -17.9200    0.0000 C   0  0
   30.3100  -18.9000    0.0000 C   0  0
   27.8600  -18.3400    0.0000 O   0  0
   28.5600  -15.6100    0.0000 O   0  0
   29.9600  -20.3000    0.0000 Cl  0  0
   33.2500  -15.1900    0.0000 C   0  0
   34.4400  -14.4900    0.0000 C   0  0
   34.4400  -13.0900    0.0000 C   0  0
   33.2500  -12.3900    0.0000 C   0  0
   31.9900  -13.0900    0.0000 C   0  0
   31.9900  -14.4900    0.0000 C   0  0
   33.2500  -10.9900    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
 10 12  1  0
  9 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C07693
D07946
DB00800

> <Synonyms>
Fenoldopam
Fenoldopam (INN)
 Carlacor (TN)
Fenoldopam

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Fenoldopam

> <Canonical_Smiles>
Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23

> <MMDid>
4972

> <Molecular_Formula>
C16H16ClNO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.08187171

$$$$

  SciTegic01210910582D

 17 12  0  0  0  0            999 V2000
   -0.9310    0.0724    0.0000 Fe  0  6
    0.0448    0.6690    0.0000 C   0  0
   -1.6310    0.5207    0.0000 C   0  0
   -0.2345   -0.3862    0.0000 C   0  0
   -0.9276    0.7621    0.0000 C   0  0
   -1.5931   -0.3517    0.0000 C   0  0
   -0.9310   -0.7345    0.0000 N   0  0
    0.7069    1.0828    0.0000 N   0  0
   -2.3241    0.9759    0.0000 N   0  0
    0.4621   -0.8379    0.0000 N   0  0
   -0.9241    1.4483    0.0000 N   0  0
   -2.2586   -0.7690    0.0000 N   0  0
   -0.9276   -1.6448    0.0000 O   0  0
    3.7345    0.4793    0.0000 O   0  0
    3.7345   -0.7828    0.0000 O   0  0
    1.9966    0.3621    0.0000 Na  0  3
    1.9966   -0.8655    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  3  0
  3  9  3  0
  4 10  3  0
  5 11  3  0
  6 12  3  0
  7 13  2  0
M  CHG  3   1  -2  16   1  17   1
M  END
> <Source_Id>
C07695

> <Synonyms>
Sodium nitroprusside dihydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium nitroprusside dihydrate

> <Canonical_Smiles>
O.O.[Na+].[Na+].O=N[Fe-2](C#N)(C#N)(C#N)(C#N)C#N

> <MMDid>
4973

> <Molecular_Formula>
C5H4FeN6Na2O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.9536438

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   23.9681  -15.8359    0.0000 C   0  0
   23.9564  -18.2346    0.0000 C   0  0
   25.1147  -15.1866    0.0000 C   0  0
   22.8213  -15.1866    0.0000 C   0  0
   22.8038  -18.8958    0.0000 C   0  0
   25.0972  -18.8958    0.0000 C   0  0
   25.1147  -13.8642    0.0000 C   0  0
   26.2614  -15.8359    0.0000 C   0  0
   22.8213  -13.8642    0.0000 C   0  0
   21.6862  -15.8359    0.0000 C   0  0
   22.8038  -20.2063    0.0000 C   0  0
   21.6805  -18.2346    0.0000 N   0  3
   25.0972  -20.2063    0.0000 C   0  0
   23.9681  -13.2032    0.0000 N   0  0
   26.2614  -13.2032    0.0000 C   0  0
   27.3965  -15.1866    0.0000 O   0  0
   26.2614  -17.1640    0.0000 O   0  0
   21.6862  -13.2032    0.0000 C   0  0
   20.5454  -15.1866    0.0000 O   0  0
   21.6922  -17.0644    0.0000 O   0  0
   23.9564  -20.8790    0.0000 C   0  0
   23.1841  -17.2400    0.0000 O   0  0
   19.8142  -19.4749    0.0000 O   0  5
   28.5314  -15.8359    0.0000 C   0  0
   19.4046  -15.8359    0.0000 C   0  0
   29.6664  -15.1806    0.0000 C   0  0
   30.8073  -15.8301    0.0000 C   0  0
   29.6605  -13.8642    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  2  0
  9 18  1  0
 10 19  1  0
 10 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 16 24  1  0
 19 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  9 14  1  0
 13 21  2  0
M  CHG  2  12   1  23  -1
M  END
> <Source_Id>
C07699
DB00401

> <Synonyms>
Nisoldipine
Nisoldipine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nisoldipine

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C

> <MMDid>
4974

> <Molecular_Formula>
C20H24N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.163438

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   29.3432  -17.6703    0.0000 C   0  0
   29.3432  -16.2735    0.0000 C   0  0
   28.1451  -18.3715    0.0000 C   0  0
   30.5528  -18.3656    0.0000 C   0  0
   28.1336  -15.5781    0.0000 C   0  0
   30.5528  -15.5722    0.0000 C   0  0
   26.9296  -17.6820    0.0000 N   0  0
   31.7624  -17.6643    0.0000 C   0  0
   26.9239  -16.2794    0.0000 C   0  0  2  0  0  0
   31.7624  -16.2677    0.0000 C   0  0
   25.7199  -18.3832    0.0000 C   0  0
   32.9780  -18.3656    0.0000 O   0  0
   26.9122  -14.8826    0.0000 C   0  0
   32.9721  -15.5665    0.0000 O   0  0
   24.5045  -17.6820    0.0000 C   0  0  1  0  0  0
   25.6559  -19.7858    0.0000 O   0  0
   34.1877  -17.6643    0.0000 C   0  0
   28.1159  -14.1698    0.0000 O   0  0
   25.6908  -14.1931    0.0000 O   0  0
   34.1818  -16.2677    0.0000 C   0  0
   23.2889  -18.3832    0.0000 N   0  0
   24.5103  -16.2794    0.0000 C   0  0
   22.0792  -17.6877    0.0000 C   0  0  1  0  0  0
   20.8638  -18.3949    0.0000 C   0  0
   22.0734  -16.2852    0.0000 C   0  0
   19.6483  -17.7053    0.0000 C   0  0
   23.2889  -15.5839    0.0000 O   0  0
   20.8521  -15.5898    0.0000 O   0  0
   18.4386  -18.3949    0.0000 C   0  0
   23.2831  -14.1815    0.0000 C   0  0
   18.4386  -19.8090    0.0000 C   0  0
   17.2347  -17.7053    0.0000 C   0  0
   22.0675  -13.4860    0.0000 C   0  0
   17.2347  -20.5162    0.0000 C   0  0
   16.0133  -18.3949    0.0000 C   0  0
   16.0133  -19.8090    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  0
 15 22  1  1
 21 23  1  0
 23 24  1  0
 23 25  1  1
 24 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 27 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 31 34  2  0
 32 35  1  0
 34 36  1  0
  7  9  1  0
  8 10  1  0
 35 36  2  0
M  END
> <Source_Id>
C07704
DB00691

> <Synonyms>
Moexipril
Moexipril

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Moexipril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3cc(OC)c(OC)cc3C[C@H]2C(=O)O

> <MMDid>
4975

> <Molecular_Formula>
C27H34N2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.236603

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   26.8342  -20.2013    0.0000 N   0  0
   28.1183  -20.7616    0.0000 C   0  0  2  0  0  0
   26.9918  -18.8062    0.0000 C   0  0  1  0  0  0
   25.6260  -20.9075    0.0000 C   0  0
   29.0580  -19.7226    0.0000 C   0  0  2  0  0  0
   28.5502  -22.0923    0.0000 C   0  0
   28.3635  -18.5144    0.0000 C   0  0
   26.9801  -17.3997    0.0000 C   0  0
   24.4121  -20.2070    0.0000 C   0  0  1  0  0  0
   25.6320  -22.3083    0.0000 O   0  0
   30.4297  -20.0204    0.0000 C   0  0
   29.9219  -22.3900    0.0000 C   0  0
   28.1826  -16.6876    0.0000 O   0  0
   25.7603  -16.7109    0.0000 O   0  0
   23.1980  -20.9075    0.0000 N   0  0
   24.4178  -18.8062    0.0000 C   0  0
   30.8557  -21.3511    0.0000 C   0  0
   21.9898  -20.2128    0.0000 C   0  0  2  0  0  0
   21.9840  -18.8122    0.0000 C   0  0
   20.7758  -20.9191    0.0000 C   0  0
   23.1980  -18.1118    0.0000 O   0  0
   20.7641  -18.1175    0.0000 O   0  0
   19.5619  -20.2304    0.0000 C   0  0
   23.1922  -16.7109    0.0000 C   0  0
   18.3537  -20.9191    0.0000 C   0  0
   21.9781  -16.0163    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
  9 16  1  1
 11 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  5  7  1  0
 12 17  1  0
M  END
> <Source_Id>
C07706
DB00790

> <Synonyms>
Perindopril
Perindopril

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Perindopril

> <Canonical_Smiles>
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C(=O)OCC

> <MMDid>
4976

> <Molecular_Formula>
C19H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.231123

$$$$

  SciTegic01210910582D

 31 31  0  0  1  0            999 V2000
   24.1851  -20.1780    0.0000 N   0  0
   25.4694  -20.7383    0.0000 C   0  0  2  0  0  0
   24.3427  -18.7826    0.0000 C   0  0  1  0  0  0
   22.9767  -20.8843    0.0000 C   0  0
   26.4093  -19.6992    0.0000 C   0  0  2  0  0  0
   25.9015  -22.0694    0.0000 C   0  0
   25.7146  -18.4908    0.0000 C   0  0
   24.3311  -17.3758    0.0000 C   0  0
   21.7623  -20.1837    0.0000 C   0  0  1  0  0  0
   22.9825  -22.2854    0.0000 O   0  0
   27.7812  -19.9970    0.0000 C   0  0
   27.2733  -22.3671    0.0000 C   0  0
   25.5336  -16.6636    0.0000 O   0  0
   23.1109  -16.6869    0.0000 O   0  0
   20.5481  -20.8843    0.0000 N   0  0
   21.7683  -18.7826    0.0000 C   0  0
   28.2073  -21.3280    0.0000 C   0  0
   19.3397  -20.1897    0.0000 C   0  0  2  0  0  0
   19.3340  -18.7886    0.0000 C   0  0
   18.1255  -20.8960    0.0000 C   0  0
   20.5481  -18.0880    0.0000 O   0  0
   18.1138  -18.0938    0.0000 O   0  0
   16.9112  -20.2071    0.0000 C   0  0
   20.6122  -16.6869    0.0000 C   0  0
   15.7027  -20.8960    0.0000 C   0  0
   19.3280  -15.9923    0.0000 C   0  0
   32.0427  -20.0612    0.0000 C   0  0
   30.6475  -20.0612    0.0000 C   0  0
   33.4438  -20.0612    0.0000 C   0  0
   32.0369  -21.4565    0.0000 C   0  0
   32.0544  -18.6601    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
  9 16  1  1
 11 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  5  7  1  0
 12 17  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
M  END
> <Source_Id>
C07707

> <Synonyms>
Perindopril erbumine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Perindopril erbumine

> <Canonical_Smiles>
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C(=O)OCC.CC(C)(C)N

> <MMDid>
4977

> <Molecular_Formula>
C23H43N3O5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.320272

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   25.6615  -16.6519    0.0000 N   0  0
   24.4566  -17.3596    0.0000 C   0  0  1  0  0  0
   26.8780  -17.3304    0.0000 C   0  0
   25.7022  -15.2482    0.0000 C   0  0
   24.4042  -18.7692    0.0000 C   0  0  2  0  0  0
   23.2342  -16.6753    0.0000 C   0  0
   26.8957  -18.7282    0.0000 C   0  0  1  0  0  0
   26.8429  -14.5346    0.0000 C   0  0
   25.6967  -19.4477    0.0000 C   0  0  1  0  0  0
   23.2693  -19.4769    0.0000 O   0  0
   22.0352  -17.3889    0.0000 O   0  0
   28.1181  -19.4126    0.0000 O   0  0
   26.8254  -13.1309    0.0000 O   0  0
   25.7084  -20.8455    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  7 12  1  6
  8 13  1  0
  9 14  1  1
  7  9  1  0
M  END
> <Source_Id>
C07708
DB00491

> <Synonyms>
Miglitol
Miglitol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Miglitol

> <Canonical_Smiles>
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <MMDid>
4978

> <Molecular_Formula>
C8H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.110674

$$$$

  SciTegic01210910582D

 45 50  0  0  0  0            999 V2000
   22.5038  -13.1468    0.0000 C   0  0
   22.0601  -11.8210    0.0000 N   0  0
   23.8997  -13.1525    0.0000 C   0  0
   21.8032  -14.3557    0.0000 C   0  0
   23.1989  -10.9859    0.0000 C   0  0
   20.8336  -11.1319    0.0000 C   0  0
   24.3377  -11.8210    0.0000 N   0  0
   24.5946  -14.3615    0.0000 C   0  0
   22.4981  -15.5646    0.0000 C   0  0
   21.0907  -15.5587    0.0000 C   0  0
   23.1989   -9.5843    0.0000 O   0  0
   19.6306  -11.8561    0.0000 C   0  0
   23.8938  -15.5704    0.0000 C   0  0
   19.6890  -15.5470    0.0000 O   0  0
   21.7739  -16.7735    0.0000 O   0  0
   24.4135   -8.8836    0.0000 C   0  0
   18.3983  -11.1729    0.0000 C   0  0
   19.6597  -13.2343    0.0000 C   0  0
   18.9882  -16.7501    0.0000 C   0  0
   24.4135   -7.4820    0.0000 C   0  0
   17.1953  -11.8971    0.0000 C   0  0
   18.4451  -13.9819    0.0000 C   0  0
   17.5923  -16.7501    0.0000 O   0  0
   19.6773  -17.9590    0.0000 C   0  0
   17.2302  -13.2987    0.0000 C   0  0
   16.8974  -17.9531    0.0000 C   0  0
   16.0215  -14.0170    0.0000 C   0  0
   15.5075  -17.9531    0.0000 O   0  0
   17.5923  -19.1680    0.0000 O   0  0
   14.7892  -13.3395    0.0000 C   0  0
   16.0447  -15.4186    0.0000 C   0  0
   14.8067  -19.1620    0.0000 C   0  0
   14.7658  -11.9321    0.0000 C   0  0
   13.5920  -14.0578    0.0000 C   0  0
   14.8417  -16.1428    0.0000 C   0  0
   13.4167  -19.1620    0.0000 C   0  0
   15.5075  -20.3769    0.0000 C   0  0
   13.6328  -11.1261    0.0000 N   0  0
   15.8987  -11.0853    0.0000 N   0  0
   13.6211  -15.4654    0.0000 C   0  0
   12.7159  -20.3769    0.0000 C   0  0
   14.8126  -21.5858    0.0000 C   0  0
   14.0416   -9.7829    0.0000 N   0  0
   15.4433   -9.7595    0.0000 N   0  0
   13.4167  -21.5858    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 14 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 21 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  1  0
 32 37  1  0
 33 38  1  0
 33 39  2  0
 34 40  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 39 44  1  0
 41 45  1  0
  5  7  2  0
  9 13  1  0
 22 25  2  0
 35 40  2  0
 42 45  1  0
 43 44  2  0
M  END
> <Source_Id>
C07709

> <Synonyms>
Candesartan cilexetil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candesartan cilexetil

> <Canonical_Smiles>
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6

> <MMDid>
4979

> <Molecular_Formula>
C33H34N6O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.253984

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
   25.8826  -16.0797    0.0000 C   0  0
   25.8826  -17.4758    0.0000 C   0  0
   27.0917  -18.1739    0.0000 C   0  0
   28.3008  -17.4758    0.0000 C   0  0
   28.3008  -16.0797    0.0000 C   0  0
   27.0917  -15.3816    0.0000 C   0  0
   29.5285  -15.3707    0.0000 C   0  0
   30.7304  -16.0644    0.0000 C   0  0
   31.9393  -15.3663    0.0000 C   0  0
   31.9393  -13.9701    0.0000 C   0  0
   30.7375  -13.2764    0.0000 C   0  0
   29.5284  -13.9745    0.0000 C   0  0
   27.0917  -13.9857    0.0000 C   0  0
   25.8658  -13.2778    0.0000 O   0  0
   28.2840  -13.2972    0.0000 O   0  0
   33.1539  -13.2687    0.0000 C   0  0
   34.3625  -13.9663    0.0000 N   0  0
   34.7806  -15.2967    0.0000 C   0  0
   36.1766  -15.3098    0.0000 C   0  0
   36.6206  -13.9861    0.0000 N   0  0
   35.4988  -13.1549    0.0000 C   0  0
   35.5110  -11.7517    0.0000 C   0  0
   36.7299  -11.0621    0.0000 C   0  0
   37.9088  -11.7568    0.0000 C   0  0
   34.0711  -16.4991    0.0000 C   0  0
   34.7578  -17.7846    0.0000 C   0  0
   36.1540  -17.7978    0.0000 C   0  0
   36.8633  -16.5254    0.0000 C   0  0
   38.2378  -16.5380    0.0000 C   0  0
   34.0745  -18.9780    0.0000 C   0  0
   32.6784  -18.9780    0.0000 N   0  0
   31.9886  -17.7842    0.0000 C   0  0
   32.2469  -20.3058    0.0000 C   0  0
   33.3764  -21.1264    0.0000 C   0  0
   34.5059  -20.3058    0.0000 N   0  0
   33.3764  -22.5226    0.0000 C   0  0
   32.1583  -23.2261    0.0000 C   0  0
   30.9431  -22.5250    0.0000 C   0  0
   30.9431  -21.1062    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19 28  2  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
M  END
> <Source_Id>
C07710
D00627
DB00966

> <Synonyms>
Telmisartan
Telmisartan (JAN/USAN/INN)
 Micardis (TN)
Telmisartan

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Telmisartan

> <Canonical_Smiles>
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C

> <MMDid>
4980

> <Molecular_Formula>
C33H30N4O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.236876

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    0.2724    0.3034    0.0000 C   0  0  1  0  0  0
    0.2690   -0.4966    0.0000 C   0  0  2  0  0  0
    0.9655    0.7034    0.0000 C   0  0  2  0  0  0
   -0.4172    0.7069    0.0000 C   0  0
    0.2586    1.0690    0.0000 C   0  0
   -0.4172   -0.8966    0.0000 C   0  0
    1.6552   -0.5034    0.0000 C   0  0
    1.6586    0.2966    0.0000 C   0  0
    0.9655    1.5069    0.0000 C   0  0  1  0  0  0
   -1.1103    0.3034    0.0000 C   0  0
   -0.4172   -1.7000    0.0000 C   0  0
   -1.1103   -0.4966    0.0000 C   0  0
    1.6621    1.9000    0.0000 C   0  0
    0.2759    1.9000    0.0000 C   0  0
   -1.1035   -2.1000    0.0000 C   0  0
    2.3517    1.5069    0.0000 C   0  0
   -1.8000   -1.7035    0.0000 C   0  0
    3.0483    1.9000    0.0000 C   0  0
   -1.8000   -0.9034    0.0000 C   0  0
   -2.5138   -2.1172    0.0000 C   0  0
    3.7448    1.5069    0.0000 C   0  0
   -2.5000   -0.5069    0.0000 C   0  0
   -1.8379   -0.0379    0.0000 C   0  0
   -3.1897   -1.7103    0.0000 C   0  0  2  0  0  0
    4.4345    1.9000    0.0000 C   0  0
    3.7448    0.7034    0.0000 C   0  0
   -3.1931   -0.9069    0.0000 C   0  0
   -3.8966   -2.1241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
  9 14  1  6
 11 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  0
 22 27  1  0
 24 28  1  1
  7  8  1  0
 10 12  1  0
 24 27  1  0
M  END
> <Source_Id>
C07711
LMST03020222

> <Synonyms>
Previtamin D(3)
LMST03020222

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Previtamin D(3)

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)CC[C@H](O)C3

> <MMDid>
4981

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   25.7827  -17.4087    0.0000 C   0  0  1  0  0  0
   25.7766  -18.7725    0.0000 C   0  0
   26.9658  -16.7326    0.0000 C   0  0
   24.5996  -16.7267    0.0000 C   0  0
   24.5996  -19.4602    0.0000 C   0  0
   28.1430  -18.7842    0.0000 C   0  0
   28.1490  -17.4204    0.0000 C   0  0
   26.9718  -15.3629    0.0000 C   0  0
   23.4221  -17.4087    0.0000 C   0  0
   24.5353  -20.8241    0.0000 C   0  0
   23.4221  -18.7725    0.0000 C   0  0
   28.1607  -14.6867    0.0000 C   0  0
   25.7943  -14.6751    0.0000 C   0  0
   23.4280  -21.5119    0.0000 C   0  0
   29.3438  -15.3745    0.0000 C   0  0
   22.2389  -20.8299    0.0000 C   0  0
   30.5270  -14.6984    0.0000 C   0  0  2  0  0  0
   22.2389  -19.4719    0.0000 C   0  0
   21.0558  -21.5235    0.0000 C   0  0
   31.7101  -15.3862    0.0000 C   0  0
   30.5327  -13.3289    0.0000 O   0  0
   21.0500  -18.7899    0.0000 C   0  0
   22.2447  -18.1372    0.0000 C   0  0
   19.8786  -20.8415    0.0000 C   0  0  2  0  0  0
   32.8932  -14.7044    0.0000 C   0  0
   31.7161  -16.7909    0.0000 C   0  0
   32.8873  -16.1672    0.0000 O   0  0
   19.8727  -19.4777    0.0000 C   0  0
   18.6722  -21.5352    0.0000 O   0  0
   25.7827  -16.0132    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  1
 18 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
 22 28  1  0
 24 29  1  1
  6  7  1  0
  9 11  1  0
 24 28  1  0
  1 30  1  1
M  END
> <Source_Id>
C07712

> <Synonyms>
Secalciferol
 24(R),25-Dihydroxyvitamin D3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Secalciferol

> <Canonical_Smiles>
CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
4982

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   25.6841  -15.5925    0.0000 C   0  0
   24.4825  -14.8986    0.0000 C   0  0
   26.9031  -14.8986    0.0000 C   0  0
   25.6782  -16.9923    0.0000 C   0  0
   24.4825  -13.4930    0.0000 C   0  0
   23.2752  -15.5868    0.0000 C   0  0
   26.9031  -13.4930    0.0000 C   0  0
   28.1161  -15.5925    0.0000 C   0  0
   24.4651  -17.6981    0.0000 C   0  0
   26.8914  -17.6981    0.0000 C   0  0
   25.6841  -12.7931    0.0000 N   0  0
   23.2752  -12.7815    0.0000 C   0  0
   22.0622  -14.8926    0.0000 O   0  0
   23.2812  -16.9923    0.0000 O   0  0
   28.1221  -12.7931    0.0000 C   0  0
   29.3294  -14.8986    0.0000 O   0  0
   28.1221  -16.9982    0.0000 O   0  0
   24.4651  -19.0979    0.0000 C   0  0
   26.8914  -19.1037    0.0000 C   0  0
   20.8491  -15.5809    0.0000 C   0  0
   30.5424  -15.5925    0.0000 C   0  0
   25.6724  -19.7977    0.0000 C   0  0
   23.2578  -19.7977    0.0000 N   0  3
   19.6359  -14.8811    0.0000 C   0  0
   22.0447  -19.0920    0.0000 O   0  0
   23.2695  -21.1974    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  2  0
  9 18  2  0
 10 19  1  0
 13 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 23 25  2  0
 23 26  1  0
  7 11  1  0
 19 22  2  0
M  CHG  2  23   1  26  -1
M  END
> <Source_Id>
C07713
DB01054

> <Synonyms>
Nitrendipine
Nitrendipine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrendipine

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C

> <MMDid>
4983

> <Molecular_Formula>
C18H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.132138

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   22.2003  -16.6308    0.0000 C   0  0  1  0  0  0
   22.2063  -15.2288    0.0000 C   0  0  1  0  0  0
   23.5383  -17.0691    0.0000 C   0  0  1  0  0  0
   20.8742  -17.0574    0.0000 O   0  0
   20.8742  -14.7905    0.0000 C   0  0  2  0  0  0
   23.5440  -14.7905    0.0000 O   0  0
   24.3620  -15.9297    0.0000 C   0  0
   23.9647  -18.3952    0.0000 O   0  0
   20.0505  -15.9240    0.0000 C   0  0
   20.4419  -13.4585    0.0000 O   0  0
   25.3318  -18.6932    0.0000 N   0  3
   26.2725  -17.6591    0.0000 O   0  0
   25.7583  -20.0253    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  6
  8 11  1  0
 11 12  2  0
 11 13  1  0
  5  9  1  0
  6  7  1  0
M  CHG  2  11   1  13  -1
M  END
> <Source_Id>
C07714
DB01020

> <Synonyms>
Isosorbide mononitrate
Isosorbide Mononitrate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Isosorbide mononitrate

> <Canonical_Smiles>
O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-]

> <MMDid>
4984

> <Molecular_Formula>
C6H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.042989

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
   23.7381  -21.2234    0.0000 C   0  0
   23.7381  -19.8849    0.0000 C   0  0
   24.8758  -19.2156    0.0000 C   0  0
   26.0805  -19.8849    0.0000 C   0  0
   26.0805  -21.2234    0.0000 C   0  0
   24.8758  -21.8926    0.0000 C   0  0
   28.3559  -19.8849    0.0000 C   0  0
   28.3559  -21.2234    0.0000 C   0  0
   27.2182  -21.8926    0.0000 C   0  0
   29.5606  -19.2156    0.0000 C   0  0
   30.6983  -19.8849    0.0000 C   0  0
   30.6983  -21.2234    0.0000 C   0  0
   29.5606  -21.8926    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
M  END
> <Source_Id>
C07715

> <Synonyms>
Fluorene
 Diphenylenemethane
 2,2'-Methylenebiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluorene

> <Canonical_Smiles>
C1c2ccccc2c3ccccc13

> <MMDid>
4985

> <Molecular_Formula>
C13H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.07825

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.4103    0.2897    0.0000 C   0  0
   -0.9586    0.2862    0.0000 C   0  0
    0.4138   -0.5000    0.0000 C   0  0
    1.0966    0.6862    0.0000 C   0  0
   -0.9621   -0.5034    0.0000 C   0  0
   -1.6414    0.6828    0.0000 C   0  0
   -0.2759   -0.8966    0.0000 C   0  0
    1.0966   -0.8966    0.0000 C   0  0
    1.7828    0.2897    0.0000 C   0  0
    1.0966    1.4828    0.0000 O   0  0
   -1.6483   -0.8931    0.0000 C   0  0
   -2.3276    0.2931    0.0000 C   0  0
    1.7828   -0.5034    0.0000 C   0  0
    2.4724    0.6862    0.0000 O   0  0
   -2.3310   -0.4966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  9 14  1  0
 11 15  2  0
  5  7  1  0
  9 13  2  0
 12 15  1  0
M  END
> <Source_Id>
C07717

> <Synonyms>
3,4-Dihydroxyfluorene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxyfluorene

> <Canonical_Smiles>
Oc1ccc2Cc3ccccc3c2c1O

> <MMDid>
4986

> <Molecular_Formula>
C13H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.06808

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -1.5345    0.6621    0.0000 C   0  0
   -1.5414   -0.1345    0.0000 C   0  0
   -0.1586    0.6552    0.0000 C   0  0
   -2.2207    1.0621    0.0000 C   0  0
   -0.8552   -0.5345    0.0000 C   0  0
   -2.2345   -0.5241    0.0000 C   0  0
   -0.1621   -0.1448    0.0000 C   0  0
    0.5310    1.0448    0.0000 O   0  0
   -2.9103    0.6724    0.0000 C   0  0
   -2.9207   -0.1207    0.0000 C   0  0
    0.5207   -0.5448    0.0000 C   0  0
    1.2138   -0.1552    0.0000 C   0  0
    1.9000   -0.5483    0.0000 C   0  0
    2.5931   -0.1517    0.0000 C   0  0
    1.9000   -1.3448    0.0000 O   0  0
    2.5931    0.6483    0.0000 O   0  0
    3.2828   -0.5483    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C07718

> <Synonyms>
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid

> <Canonical_Smiles>
OC(=O)\C(=C\C=C/1\Cc2ccccc2C1=O)\O

> <MMDid>
4987

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.5034   -0.3103    0.0000 C   0  0
   -0.5000    0.4724    0.0000 C   0  0
    0.1793   -0.7000    0.0000 C   0  0
   -1.1793   -0.6966    0.0000 C   0  0
    0.8586    0.4759    0.0000 C   0  0
   -1.1724    0.8690    0.0000 C   0  0
    0.8586   -0.3069    0.0000 C   0  0
   -1.8552   -0.3034    0.0000 C   0  0
    1.4103    1.0345    0.0000 O   0  0
   -1.8517    0.4793    0.0000 C   0  0
    1.5379   -0.7000    0.0000 C   0  0
    2.2172   -0.3103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
  5  7  1  0
  8 10  1  0
M  END
> <Source_Id>
C07719

> <Synonyms>
2-Formyl-1-indanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Formyl-1-indanone

> <Canonical_Smiles>
O=CC1Cc2ccccc2C1=O

> <MMDid>
4988

> <Molecular_Formula>
C10H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.05243

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.1759   -0.2655    0.0000 C   0  0
   -0.1690    0.5172    0.0000 C   0  0
    0.4966   -0.6621    0.0000 C   0  0
   -0.8552   -0.6483    0.0000 C   0  0
    1.1828    0.5103    0.0000 C   0  0
   -0.8379    0.9138    0.0000 C   0  0
    1.1759   -0.2724    0.0000 C   0  0
    0.4931   -1.4379    0.0000 O   0  0
   -1.5276   -0.2483    0.0000 C   0  0
    1.7345    1.0621    0.0000 O   0  0
   -1.5172    0.5310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C07720

> <Synonyms>
3-Hydroxy-1-indanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-1-indanone

> <Canonical_Smiles>
OC1CC(=O)c2ccccc12

> <MMDid>
4989

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.4034    0.3000    0.0000 C   0  0
   -0.9690    0.2655    0.0000 C   0  0
    0.4241   -0.4931    0.0000 C   0  0
    1.0862    0.7172    0.0000 C   0  0  2  0  0  0
   -0.9552   -0.5276    0.0000 C   0  0
   -1.6655    0.6517    0.0000 C   0  0
   -0.2552   -0.9103    0.0000 C   0  0
    1.1172   -0.8793    0.0000 C   0  0
    1.7862    0.3310    0.0000 C   0  0  2  0  0  0
    1.0690    1.5138    0.0000 O   0  0
   -1.6345   -0.9345    0.0000 C   0  0
   -2.3448    0.2448    0.0000 C   0  0
    1.8035   -0.4621    0.0000 C   0  0
    2.4655    0.7448    0.0000 O   0  0
   -2.3310   -0.5552    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  6 12  2  0
  8 13  2  0
  9 14  1  1
 11 15  2  0
  5  7  1  0
  9 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C07721

> <Synonyms>
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene
 (+)-(1R,2S)-cis-3,4-Dihydroxy-3,4-dihyd

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene

> <Canonical_Smiles>
O[C@H]1C=CC2=C([C@H]1O)c3ccccc3C2

> <MMDid>
4990

> <Molecular_Formula>
C13H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.08373

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    0.4207    0.4069    0.0000 C   0  0
   -0.9552    0.3724    0.0000 C   0  0
    0.4379   -0.3897    0.0000 C   0  0
    1.1000    0.8241    0.0000 C   0  0
   -0.9379   -0.4207    0.0000 C   0  0
   -1.6483    0.7586    0.0000 C   0  0
   -0.2414   -0.8034    0.0000 C   0  0
    1.1345   -0.7724    0.0000 C   0  0
    1.8000    0.4379    0.0000 C   0  0
    1.0828    1.6172    0.0000 O   0  0
   -1.6241   -0.8276    0.0000 C   0  0
   -2.3310    0.3483    0.0000 C   0  0
   -0.2207   -1.6000    0.0000 O   0  0
    1.8172   -0.3552    0.0000 C   0  0
    2.4828    0.8517    0.0000 O   0  0
   -2.3172   -0.4483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
  5  7  1  0
  9 14  1  0
 12 16  1  0
M  END
> <Source_Id>
C07722

> <Synonyms>
3,4-Dihydroxy-3,4-dihydro-9-fluorenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxy-3,4-dihydro-9-fluorenone

> <Canonical_Smiles>
OC1C=CC2=C(C1O)c3ccccc3C2=O

> <MMDid>
4991

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   -0.7862    0.4276    0.0000 C   0  0
    0.5862    0.4655    0.0000 C   0  0
   -0.7690   -0.3621    0.0000 C   0  0
   -1.4793    0.8103    0.0000 C   0  0
    0.6000   -0.3310    0.0000 C   0  0
    1.2586    0.8759    0.0000 C   0  0
   -0.0759   -0.7448    0.0000 C   0  0
   -1.4483   -0.7724    0.0000 C   0  0
   -2.1552    0.4034    0.0000 C   0  0
    1.2966   -0.7103    0.0000 C   0  0
    1.9552    0.4931    0.0000 C   0  0
    1.2414    1.6690    0.0000 O   0  0
   -0.0552   -1.5345    0.0000 O   0  0
   -2.1414   -0.3862    0.0000 C   0  0
    1.9724   -0.3000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
 10 15  2  0
  5  7  1  0
  9 14  1  0
 11 15  1  0
M  END
> <Source_Id>
C07723

> <Synonyms>
4-Hydroxy-9-fluorenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-9-fluorenone

> <Canonical_Smiles>
Oc1cccc2C(=O)c3ccccc3c12

> <MMDid>
4992

> <Molecular_Formula>
C13H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.05243

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.3966    0.6172    0.0000 C   0  0
   -0.9724    0.5828    0.0000 C   0  0
    0.4172   -0.1759    0.0000 C   0  0
    1.0724    1.0310    0.0000 C   0  0
   -0.9586   -0.2069    0.0000 C   0  0
   -1.6621    0.9655    0.0000 C   0  0
   -0.2621   -0.5897    0.0000 C   0  0
    1.1069   -0.5586    0.0000 C   0  0
    1.7724    0.6448    0.0000 C   0  0
   -1.6345   -0.6138    0.0000 C   0  0
   -2.3414    0.5552    0.0000 C   0  0
    1.7862   -0.1448    0.0000 C   0  0
    1.1241   -1.3483    0.0000 O   0  0
   -2.3276   -0.2310    0.0000 C   0  0
    2.4828   -0.5276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  1  0
 10 14  2  0
 12 15  1  0
  5  7  1  0
  9 12  2  0
 11 14  1  0
M  END
> <Source_Id>
C07724

> <Synonyms>
1,2-Dihydroxyfluorene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxyfluorene

> <Canonical_Smiles>
Oc1ccc2c(Cc3ccccc23)c1O

> <MMDid>
4993

> <Molecular_Formula>
C13H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.06808

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -1.4172   -0.0103    0.0000 C   0  0
   -0.0448    0.0241    0.0000 C   0  0
   -1.4034   -0.8034    0.0000 C   0  0
   -2.1103    0.3724    0.0000 C   0  0
   -0.0241   -0.7759    0.0000 C   0  0
    0.6345    0.4345    0.0000 C   0  0
   -0.7034   -1.1897    0.0000 C   0  0
   -2.0862   -1.2172    0.0000 C   0  0
   -2.7966   -0.0379    0.0000 C   0  0
    0.6724   -1.1552    0.0000 O   0  0
    1.3345    0.0517    0.0000 C   0  0
   -2.7793   -0.8310    0.0000 C   0  0
    2.0207    0.4690    0.0000 C   0  0
    2.0000    1.2621    0.0000 C   0  0
    2.7172    0.0828    0.0000 O   0  0
    1.3035    1.6483    0.0000 O   0  0
    2.6793    1.6759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  8 12  2  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C07725

> <Synonyms>
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid

> <Canonical_Smiles>
OC(=O)\C(=C/C=C/1\C(=O)Cc2ccccc12)\O

> <MMDid>
4994

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.5172    0.4103    0.0000 C   0  0
    0.8379    0.4414    0.0000 C   0  0
   -0.5034   -0.3759    0.0000 C   0  0
   -1.2000    0.7897    0.0000 C   0  0
    0.8586   -0.3414    0.0000 C   0  0
    1.5103    0.8552    0.0000 C   0  0
    0.1862   -0.7483    0.0000 C   0  0
   -1.1759   -0.7759    0.0000 C   0  0
   -1.8724    0.3862    0.0000 C   0  0
    1.5414   -0.7172    0.0000 O   0  0
    2.1966    0.4724    0.0000 O   0  0
   -1.8586   -0.3966    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  2  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C07726

> <Synonyms>
1-Formyl-2-indanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Formyl-2-indanone

> <Canonical_Smiles>
O=CC1C(=O)Cc2ccccc12

> <MMDid>
4995

> <Molecular_Formula>
C10H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.05243

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   -0.1310   -0.2379    0.0000 C   0  0
   -0.1483    0.5345    0.0000 C   0  0
    0.5517   -0.6103    0.0000 C   0  0
   -0.7966   -0.6345    0.0000 C   0  0
    1.1966    0.5724    0.0000 C   0  0
   -0.8241    0.9138    0.0000 C   0  0
    1.2138   -0.2069    0.0000 C   0  0
   -1.4724   -0.2621    0.0000 C   0  0
   -1.4862    0.5138    0.0000 C   0  0
    1.8966   -0.5793    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  7 10  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C07727

> <Synonyms>
2-Indanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Indanone

> <Canonical_Smiles>
O=C1Cc2ccccc2C1

> <MMDid>
4996

> <Molecular_Formula>
C9H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.057515

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.2034    0.3448    0.0000 C   0  0
   -0.1897   -0.4862    0.0000 C   0  0
    0.5103    0.7759    0.0000 C   0  0
   -0.9345    0.7483    0.0000 C   0  0
    0.5414   -0.8862    0.0000 C   0  0
   -0.9034   -0.9138    0.0000 C   0  0
    1.2345    0.3241    0.0000 C   0  0
   -1.6414    0.3207    0.0000 C   0  0
    1.2552   -0.4517    0.0000 O   0  0
   -1.6276   -0.5103    0.0000 C   0  0
    1.9552    0.7379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07728

> <Synonyms>
3-Isochromanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Isochromanone

> <Canonical_Smiles>
O=C1Cc2ccccc2CO1

> <MMDid>
4997

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
    0.6724    0.4724    0.0000 C   0  0
   -0.6897    0.4345    0.0000 C   0  0
    0.6897   -0.3207    0.0000 C   0  0
    1.3414    0.8793    0.0000 C   0  0
   -0.6793   -0.3483    0.0000 C   0  0
   -1.3793    0.8172    0.0000 C   0  0
    0.0172   -0.7276    0.0000 O   0  0
    1.3793   -0.6966    0.0000 C   0  0
    2.0379    0.5000    0.0000 C   0  0
   -1.3517   -0.7552    0.0000 C   0  0
   -2.0552    0.4103    0.0000 C   0  0
    2.0552   -0.2897    0.0000 C   0  0
   -2.0414   -0.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
  5  7  1  0
  9 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C07729
CPD-926

> <Synonyms>
Dibenzofuran
 Diphenylene oxide
dibenzofuran

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dibenzofuran

> <Canonical_Smiles>
o1c2ccccc2c3ccccc13

> <MMDid>
4998

> <Molecular_Formula>
C12H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.057515

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   -1.2655   -0.2517    0.0000 C   0  0
   -0.4414   -0.2414    0.0000 C   0  0
   -1.6862    0.4552    0.0000 C   0  0
   -1.6690   -0.9759    0.0000 C   0  0
   -0.0207    0.4759    0.0000 C   0  0
   -0.0310   -0.9621    0.0000 O   0  0
   -2.5138    0.4448    0.0000 C   0  0
   -1.2828    1.1759    0.0000 O   0  0
   -2.4966   -0.9828    0.0000 C   0  0
    0.8069    0.4690    0.0000 C   0  0
   -2.9207   -0.2724    0.0000 C   0  0
    1.2172   -0.2517    0.0000 C   0  0
    2.0448   -0.2483    0.0000 C   0  0
    2.4586    0.4724    0.0000 C   0  0
    2.4655   -0.9655    0.0000 O   0  0
    2.0414    1.1862    0.0000 O   0  0
    3.2897    0.4759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  9 11  2  0
M  END
> <Source_Id>
C07731

> <Synonyms>
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate

> <Canonical_Smiles>
OC(=O)\C(=C/C=C\C(=O)c1ccccc1O)\O

> <MMDid>
4999

> <Molecular_Formula>
C12H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.052825

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
    0.7138    0.4138    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 O   0  0
    1.4276    0.8241    0.0000 C   0  0
    0.0000   -0.8241    0.0000 O   0  0
    1.4276   -0.8241    0.0000 C   0  0
   -0.7138    0.4138    0.0000 C   0  0
    2.1414    0.4138    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 C   0  0
    2.1414   -0.4138    0.0000 C   0  0
   -1.4241    0.8241    0.0000 C   0  0
   -1.4241   -0.8241    0.0000 C   0  0
   -2.1414    0.4138    0.0000 C   0  0
   -2.1414   -0.4138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
  7  9  1  0
  8 10  1  0
 13 14  2  0
M  END
> <Source_Id>
C07732
CPD-922

> <Synonyms>
Dibenzo-p-dioxin
dibenzo-p-dioxin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dibenzo-p-dioxin

> <Canonical_Smiles>
O1c2ccccc2Oc3ccccc13

> <MMDid>
5000

> <Molecular_Formula>
C12H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.05243

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.7103    0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 O   0  0
    0.7103   -0.4138    0.0000 C   0  0
    1.4276    0.8241    0.0000 C   0  0
   -0.7138    0.4138    0.0000 C   0  0
    1.4276   -0.8241    0.0000 C   0  0
   -0.0034   -0.8241    0.0000 O   0  0
    2.1414    0.4138    0.0000 C   0  0
   -1.4276    0.8241    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 C   0  0
    2.1414   -0.4138    0.0000 C   0  0
    1.4276   -1.6483    0.0000 O   0  0
   -2.1414    0.4138    0.0000 C   0  0
   -1.4241    1.6517    0.0000 O   0  0
   -1.4276   -0.8241    0.0000 C   0  0
   -2.1414   -0.4138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  2  0
 13 16  2  0
  8 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C07733
CPD-923

> <Synonyms>
2,2',3-Trihydroxydiphenylether
2,2',3-trihydroxydiphenyl-ether

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,2',3-Trihydroxydiphenylether

> <Canonical_Smiles>
Oc1cccc(Oc2ccccc2O)c1O

> <MMDid>
5001

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -1.5069    0.4138    0.0000 C   0  0
   -2.2207    0.8276    0.0000 C   0  0
   -0.7931    0.8241    0.0000 O   0  0
   -1.5069   -0.4103    0.0000 C   0  0
   -2.9379    0.4138    0.0000 C   0  0
   -2.2207    1.6517    0.0000 O   0  0
   -0.0793    0.4138    0.0000 C   0  0
   -2.2207   -0.8241    0.0000 C   0  0
   -2.9379   -0.4103    0.0000 C   0  0
    0.6345    0.8241    0.0000 C   0  0
   -0.0793   -0.4138    0.0000 O   0  0
    1.3483    0.4103    0.0000 C   0  0
    1.3483   -0.4138    0.0000 C   0  0
    2.0621   -0.8276    0.0000 C   0  0
    2.7793   -0.4138    0.0000 C   0  0
    2.0621   -1.6517    0.0000 O   0  0
    2.7793    0.4103    0.0000 O   0  0
    3.4931   -0.8276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  1  0
  7 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
  8  9  1  0
M  END
> <Source_Id>
C07734

> <Synonyms>
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate

> <Canonical_Smiles>
OC(=O)\C(=C/C=C\C(=O)Oc1ccccc1O)\O

> <MMDid>
5002

> <Molecular_Formula>
C12H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.04774

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   31.3349  -15.6004    0.0000 C   0  0
   30.0680  -15.5946    0.0000 P   0  0
   32.5676  -15.6004    0.0000 P   0  0
   31.3348  -16.9950    0.0000 C   0  0
   31.3856  -14.1317    0.0000 O   0  0
   30.0680  -17.0520    0.0000 O   0  0
   28.6451  -15.5438    0.0000 O   0  0
   30.0680  -14.1375    0.0000 O   0  0
   32.5561  -17.0520    0.0000 O   0  0
   33.9505  -15.5667    0.0000 O   0  0
   32.5676  -14.1375    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  3 11  2  0
M  END
> <Source_Id>
C07736
D02373
DB01077

> <Synonyms>
Etidronic acid
 1-Hydroxyethylidene-1,1-diphosphonic acid
 Ethane-1-hydroxy-1,1-bisphosphonate
Etidronic acid (USAN/INN)
Etidronic acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Etidronic acid

> <Canonical_Smiles>
CC(O)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
5003

> <Molecular_Formula>
C2H8O7P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.974529

$$$$

  SciTegic01210910582D

 30 30  0  0  0  0            999 V2000
   34.7860  -16.0037    0.0000 P   0  0
   36.1833  -16.0095    0.0000 O   0  0
   34.7803  -17.4009    0.0000 O   0  0
   33.3887  -16.0037    0.0000 O   0  0
   34.7803  -14.6005    0.0000 O   0  0
   24.0924  -17.5480    0.0000 C   0  0
   24.0924  -18.9100    0.0000 C   0  0
   25.2720  -19.5910    0.0000 C   0  0
   26.4516  -18.9100    0.0000 N   0  0
   26.4516  -17.5480    0.0000 C   0  0
   25.2720  -16.8669    0.0000 C   0  0
   28.8107  -18.9100    0.0000 C   0  0
   28.8107  -17.5480    0.0000 C   0  0
   27.6312  -16.8669    0.0000 C   0  0
   29.9904  -19.5910    0.0000 C   0  0
   31.1699  -18.9100    0.0000 C   0  0
   31.1699  -17.5480    0.0000 C   0  0
   29.9904  -16.8669    0.0000 C   0  0
   27.6312  -15.5048    0.0000 C   0  0
   28.8128  -14.8226    0.0000 C   0  0
   25.6344  -15.7772    0.0000 C   0  0
   25.6344  -14.4151    0.0000 N   0  0
   24.4784  -16.4569    0.0000 O   0  0
   28.8128  -13.3257    0.0000 N   0  0
   29.9765  -12.6537    0.0000 C   0  0
   27.6173  -12.6353    0.0000 C   0  0
   26.4462  -13.3114    0.0000 C   0  0
   27.6175  -11.2824    0.0000 C   0  0
   31.1317  -13.3207    0.0000 C   0  0
   29.9766  -11.2826    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 14 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 25 30  1  0
M  END
> <Source_Id>
C07740

> <Synonyms>
Disopyramide phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Disopyramide phosphate

> <Canonical_Smiles>
CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C.OP(=O)(O)O

> <MMDid>
5004

> <Molecular_Formula>
C21H32N3O5P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.207959

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   23.2514  -19.4836    0.0000 C   0  0
   22.0493  -18.7834    0.0000 N   0  0
   23.2514  -20.8840    0.0000 C   0  0
   24.4533  -18.7834    0.0000 C   0  0
   20.8298  -19.4836    0.0000 C   0  0
   22.0435  -17.3889    0.0000 C   0  0
   22.0493  -21.5843    0.0000 S   0  0
   24.4533  -21.5843    0.0000 C   0  0
   25.6671  -19.4836    0.0000 C   0  0
   20.8298  -20.8840    0.0000 C   0  0
   19.6161  -18.7834    0.0000 C   0  0
   23.2572  -16.6887    0.0000 C   0  0
   20.8240  -16.6887    0.0000 O   0  0
   25.6671  -20.8840    0.0000 C   0  0
   26.8808  -18.7776    0.0000 N   0  0
   19.6161  -21.5843    0.0000 C   0  0
   18.3966  -19.4836    0.0000 C   0  0
   23.2572  -15.2942    0.0000 C   0  0
   28.0945  -19.4719    0.0000 C   0  0
   18.3966  -20.8840    0.0000 C   0  0
   24.4709  -14.5880    0.0000 N   0  0
   29.3082  -18.7660    0.0000 O   0  0
   28.0945  -20.8783    0.0000 O   0  0
   25.6729  -15.2882    0.0000 C   0  0
   24.4650  -13.1876    0.0000 C   0  0
   30.5160  -19.4662    0.0000 C   0  0
   26.8867  -14.5823    0.0000 C   0  0
   25.6729  -12.4876    0.0000 C   0  0
   31.7296  -18.7602    0.0000 C   0  0
   26.8867  -13.1818    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
  7 10  1  0
  9 14  1  0
 17 20  1  0
 28 30  1  0
M  END
> <Source_Id>
C07743
DB00680

> <Synonyms>
Moricizine
Moricizine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Moricizine

> <Canonical_Smiles>
CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1

> <MMDid>
5005

> <Molecular_Formula>
C22H25N3O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.156578

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   20.9300  -20.0900    0.0000 C   0  0
   22.1200  -20.7900    0.0000 N   0  0
   23.3800  -20.0900    0.0000 C   0  0
   24.5700  -20.7900    0.0000 C   0  0
   25.8300  -20.0900    0.0000 C   0  0  2  0  0  0
   27.0200  -20.7900    0.0000 C   0  0
   28.2100  -20.0900    0.0000 C   0  0
   29.4700  -20.7900    0.0000 C   0  0
   30.6600  -20.0900    0.0000 C   0  0
   19.7400  -20.7900    0.0000 C   0  0
   20.9300  -18.6900    0.0000 C   0  0
   22.1200  -22.1900    0.0000 C   0  0
   20.9300  -22.8900    0.0000 C   0  0
   23.3800  -22.8900    0.0000 C   0  0
   25.8300  -18.6900    0.0000 C   0  0
   27.0200  -22.1900    0.0000 C   0  0
   29.4700  -22.1900    0.0000 C   0  0
   28.2100  -22.8900    0.0000 C   0  0
   25.8300  -22.8900    0.0000 O   0  0
   27.0200  -17.9900    0.0000 C   0  0
   27.0200  -16.5900    0.0000 C   0  0
   25.7600  -15.8900    0.0000 C   0  0
   24.5700  -16.5900    0.0000 C   0  0
   24.5700  -17.9900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
  6 16  2  0
  8 17  1  0
 16 18  1  0
 18 17  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 24  1  0
M  END
> <Source_Id>
C07750
DB01036

> <Synonyms>
Tolterodine
Tolterodine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tolterodine

> <Canonical_Smiles>
CC(C)N(CC[C@@H](c1ccccc1)c2cc(C)ccc2O)C(C)C

> <MMDid>
5006

> <Molecular_Formula>
C22H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.240564

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   36.7713  -17.2369    0.0000 C   0  0
   35.5584  -17.9484    0.0000 C   0  0
   36.7713  -15.8199    0.0000 C   0  0
   37.9901  -17.9427    0.0000 N   0  0
   34.4038  -17.2369    0.0000 C   0  0
   35.5584  -15.1259    0.0000 C   0  0
   39.2206  -17.2369    0.0000 S   0  0
   34.3396  -15.8140    0.0000 C   0  0
   40.4278  -17.9427    0.0000 C   0  0
   37.9901  -16.5314    0.0000 O   0  0
   40.2937  -16.5255    0.0000 O   0  0
   33.1150  -15.1201    0.0000 C   0  0
   31.8962  -15.8082    0.0000 C   0  0
   30.6831  -15.1084    0.0000 N   0  0
   29.4702  -15.8023    0.0000 C   0  0
   30.6890  -13.7029    0.0000 C   0  0
   28.2514  -15.1025    0.0000 C   0  0
   27.0326  -15.7966    0.0000 O   0  0
   25.8197  -15.1025    0.0000 C   0  0
   25.8197  -13.7029    0.0000 C   0  0
   24.6066  -15.7966    0.0000 C   0  0
   24.6066  -12.9974    0.0000 C   0  0
   23.3937  -15.0968    0.0000 C   0  0
   23.3937  -13.6972    0.0000 C   0  0
   22.1806  -12.9857    0.0000 N   0  0
   20.9736  -13.6855    0.0000 S   0  0
   19.7665  -12.9740    0.0000 C   0  0
   19.7605  -14.3736    0.0000 O   0  0
   22.1806  -14.3853    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
  6  8  2  0
 23 24  1  0
M  END
> <Source_Id>
C07751
D00647
DB00204

> <Synonyms>
Dofetilide
Dofetilide (JAN/USAN/INN)
 Tikosyn (TN)
Dofetilide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dofetilide

> <Canonical_Smiles>
CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2

> <MMDid>
5007

> <Molecular_Formula>
C19H27N3O5S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.139214

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   26.6544  -19.0206    0.0000 C   0  0
   25.3703  -19.0148    0.0000 P   0  0
   27.8684  -19.0265    0.0000 P   0  0
   26.6544  -20.9761    0.0000 C   0  0
   26.6544  -17.5321    0.0000 O   0  0
   24.0801  -19.0148    0.0000 O   0  0
   25.3703  -20.3514    0.0000 O   0  0
   25.3703  -17.4563    0.0000 O   0  0
   27.8684  -20.4449    0.0000 O   0  0
   29.0884  -19.0323    0.0000 O   0  0
   27.8744  -17.6021    0.0000 O   0  0
   25.4928  -21.6475    0.0000 C   0  0
   25.4928  -22.9841    0.0000 C   0  0
   24.3429  -23.6554    0.0000 N   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  3 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
  1  2  1  0
M  END
> <Source_Id>
C07752
HMDB01915
ALENDRONATE
D07119
DB00630

> <Synonyms>
Alendronic acid
 Alendronate
 (4-Amino-1-hydroxybutylidene)bisphosphonic acid
Alendronic acid
alendronate
Alendronic acid (INN)
Alendronate

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Alendronic acid

> <Canonical_Smiles>
NCCCC(O)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
5008

> <Molecular_Formula>
C4H13NO7P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.016728

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
   34.5587  -14.7700    0.0000 C   0  0
   34.5587  -16.1944    0.0000 C   0  0
   35.7847  -14.0812    0.0000 C   0  0
   33.3387  -14.0754    0.0000 C   0  0
   35.7847  -16.9065    0.0000 C   0  0
   36.9988  -14.7758    0.0000 C   0  0
   32.1187  -14.7642    0.0000 C   0  0
   33.3446  -12.6685    0.0000 O   0  0
   36.9988  -16.1944    0.0000 C   0  0
   30.9045  -14.0637    0.0000 C   0  0
   38.2188  -16.9006    0.0000 N   0  0
   29.6962  -14.7642    0.0000 C   0  0
   39.4505  -16.1944    0.0000 S   0  0
   28.4821  -14.0637    0.0000 N   0  0
   40.6589  -16.9006    0.0000 C   0  0
   38.2188  -15.4879    0.0000 O   0  0
   40.5246  -15.4822    0.0000 O   0  0
   27.1978  -14.7526    0.0000 C   0  0
   28.4821  -12.6685    0.0000 C   0  0
   25.8495  -14.0578    0.0000 C   0  0
   24.6353  -14.7466    0.0000 C   0  0
   29.7009  -11.9674    0.0000 C   0  0
   27.1978  -14.7526    0.0000 C   0  0
   25.8495  -14.0578    0.0000 C   0  0
   27.1978  -14.7526    0.0000 C   0  0
   25.8495  -14.0578    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 13 17  2  0
 14 19  1  0
  6  9  2  0
 19 22  1  0
 14 18  1  0
 18 20  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  6  18  20  23  24  25  26
M  SBL   1  2  20  26
M  SPA   1  2  18  20
M  SMT   1 3
M  SDI   1  4   25.8300  -15.6100   25.8300  -13.5800
M  SDI   1  4   27.3700  -13.5800   27.3700  -15.6100
M  END
> <Source_Id>
C07753
DB00308

> <Synonyms>
Ibutilide
Ibutilide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ibutilide

> <Canonical_Smiles>
CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
5009

> <Molecular_Formula>
C20H36N2O3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.244664

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   25.4973  -19.0400    0.0000 Mg  0  0
   24.0014  -19.0400    0.0000 Cl  0  0
   27.2914  -19.0400    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C07755

> <Synonyms>
Magnesium chloride
 Magnesium chloride anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium chloride

> <Canonical_Smiles>
Cl[Mg]Cl

> <MMDid>
5010

> <Molecular_Formula>
Cl2Mg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.84217342

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   10.5629   -7.1341    0.0000 N   0  0
   10.5629   -6.3073    0.0000 C   0  0  1  0  0  0
   11.2779   -7.5653    0.0000 C   0  0
    9.7362   -7.1341    0.0000 C   0  0
    9.7362   -6.3073    0.0000 C   0  0  1  0  0  0
   11.2779   -5.8940    0.0000 S   0  0
   12.0031   -7.1409    0.0000 C   0  0
   11.2710   -8.3920    0.0000 C   0  0
    9.1510   -7.7157    0.0000 O   0  0
   12.0031   -6.3073    0.0000 C   0  0
   12.7139   -7.5509    0.0000 C   0  0
   10.5526   -8.7910    0.0000 O   0  0
   11.9818   -8.8054    0.0000 O   0  0
   13.4323   -7.1375    0.0000 O   0  0
   14.1431   -7.5509    0.0000 C   0  0
   14.8581   -7.1375    0.0000 C   0  0
   14.1508   -8.3741    0.0000 O   0  0
    9.1505   -5.7216    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  4  5  1  0
  7 10  1  0
  5 18  1  1
M  END
> <Source_Id>
C07756

> <Synonyms>
7-Aminocephalosporanic acid
 7-Aminocephalosporinic acid
 7-ACA
 (7R)-7-Aminocephalosporanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Aminocephalosporanic acid

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O

> <MMDid>
5011

> <Molecular_Formula>
C10H12N2O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.046694

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   22.4579  -17.7208    0.0000 C   0  0
   22.4519  -16.3225    0.0000 C   0  0
   23.6639  -18.4257    0.0000 C   0  0
   21.2459  -18.4316    0.0000 N   0  0
   23.6639  -15.6234    0.0000 C   0  0
   21.2343  -15.6293    0.0000 S   0  0
   24.8815  -17.7208    0.0000 C   0  0
   20.0283  -17.7325    0.0000 C   0  0
   24.8815  -16.3225    0.0000 C   0  0
   20.0225  -16.3342    0.0000 N   0  0
   20.0283  -14.9126    0.0000 O   0  0
   22.4462  -14.9126    0.0000 O   0  0
   25.8720  -18.7170    0.0000 C   0  0
   18.8282  -18.4316    0.0000 C   0  0
   26.0876  -15.6234    0.0000 S   0  0
   25.5107  -20.0686    0.0000 F   0  0
   27.2294  -18.3500    0.0000 F   0  0
   26.8741  -19.7076    0.0000 F   0  0
   17.6164  -17.7265    0.0000 C   0  0
   27.2877  -14.9185    0.0000 N   0  0
   27.1478  -16.5264    0.0000 O   0  0
   25.0912  -14.6272    0.0000 O   0  0
   16.4104  -18.4316    0.0000 C   0  0
   17.6105  -16.3284    0.0000 C   0  0
   15.1985  -17.7325    0.0000 C   0  0
   16.4104  -15.6350    0.0000 C   0  0
   15.1985  -16.3342    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 15 22  2  0
 19 23  2  0
 19 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
  7  9  1  0
  8 10  1  0
 26 27  1  0
M  END
> <Source_Id>
C07758
D00650
DB00436

> <Synonyms>
Bendroflumethiazide
Bendroflumethiazide (JAN/USP/INN)
 Naturetin (TN)
Bendroflumethiazide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Bendroflumethiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F

> <MMDid>
5012

> <Molecular_Formula>
C15H14F3N3O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.0377836

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   23.6363  -18.5557    0.0000 C   0  0
   23.6304  -17.1500    0.0000 C   0  0
   22.4291  -19.2555    0.0000 N   0  0
   24.8376  -19.2496    0.0000 C   0  0
   24.8376  -16.4444    0.0000 C   0  0
   22.4174  -16.4504    0.0000 S   0  0
   21.2102  -18.5673    0.0000 C   0  0
   26.0565  -18.5557    0.0000 C   0  0
   26.0565  -17.1500    0.0000 C   0  0
   21.2043  -17.1617    0.0000 N   0  0
   23.6363  -15.7505    0.0000 O   0  0
   21.2102  -15.7446    0.0000 O   0  0
   20.0030  -19.2613    0.0000 C   0  0
   27.2754  -19.2438    0.0000 Cl  0  0
   27.2695  -16.4561    0.0000 S   0  0
   18.7957  -18.5614    0.0000 S   0  0
   28.4710  -15.7505    0.0000 N   0  0
   28.2493  -17.4418    0.0000 O   0  0
   26.2723  -15.4588    0.0000 O   0  0
   17.5826  -19.2613    0.0000 C   0  0
   16.3696  -18.5614    0.0000 C   0  0
   15.1566  -19.2613    0.0000 C   0  0
   16.3696  -17.1617    0.0000 C   0  0
   13.9435  -18.5614    0.0000 C   0  0
   15.1566  -16.4619    0.0000 C   0  0
   13.9435  -17.1617    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 15 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
  7 10  1  0
  8  9  1  0
 25 26  2  0
M  END
> <Source_Id>
C07759
D00651

> <Synonyms>
Benzthiazide
Benzthiazide (JAN/INN)
 Exna (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzthiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc3ccccc3)NS2(=O)=O

> <MMDid>
5013

> <Molecular_Formula>
C15H14ClN3O4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.98349771

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   22.7092  -13.1833    0.0000 C   0  0
   22.7033  -14.5601    0.0000 C   0  0
   23.8992  -12.5009    0.0000 S   0  0
   21.3908  -12.7633    0.0000 S   0  0
   23.8992  -15.2485    0.0000 C   0  0  2  0  0  0
   21.3966  -14.9860    0.0000 C   0  0
   25.0835  -13.1833    0.0000 N   0  0
   22.6392  -11.5907    0.0000 O   0  0
   25.0077  -11.6607    0.0000 O   0  0
   20.5857  -13.8834    0.0000 C   0  0
   25.0835  -14.5601    0.0000 C   0  0
   23.8992  -16.6253    0.0000 N   0  0
   26.2794  -12.5009    0.0000 C   0  0
   19.2148  -13.8834    0.0000 S   0  0
   25.0894  -17.3080    0.0000 C   0  0
   27.4930  -13.2067    0.0000 C   0  0
   19.1622  -15.4818    0.0000 N   0  0
   19.1622  -12.5009    0.0000 O   0  0
   17.7737  -13.8893    0.0000 O   0  0
   25.0252  -18.6846    0.0000 C   0  0
   28.7063  -12.5009    0.0000 C   0  0
   29.9197  -13.2067    0.0000 O   0  0
   31.1273  -12.5009    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  6
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
  6 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C07760
DB01194

> <Synonyms>
Brinzolamide
Brinzolamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Brinzolamide

> <Canonical_Smiles>
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
5014

> <Molecular_Formula>
C12H21N3O5S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.064335

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   27.7355  -14.5897    0.0000 C   0  0  2  0  0  0
   27.7355  -15.9867    0.0000 N   0  0
   28.9454  -16.6852    0.0000 C   0  0
   30.1554  -15.9867    0.0000 C   0  0
   30.1554  -14.5897    0.0000 C   0  0
   28.9454  -13.8913    0.0000 S   0  0
   26.3384  -14.5897    0.0000 C   0  0  1  0  0  0
   26.3384  -15.9867    0.0000 C   0  0
   25.1287  -13.8913    0.0000 N   0  0
   23.9187  -14.5897    0.0000 C   0  0
   23.9187  -15.9867    0.0000 O   0  0
   25.1287  -16.6852    0.0000 O   0  0
   22.7088  -13.8913    0.0000 C   0  0
   31.3838  -16.6963    0.0000 C   0  0
   28.9454  -18.0822    0.0000 C   0  0
   27.7188  -18.7905    0.0000 O   0  0
   30.1384  -18.7710    0.0000 O   0  0
   21.4795  -14.6014    0.0000 C   0  0
   32.5986  -15.9951    0.0000 O   0  0
   33.8093  -16.6941    0.0000 C   0  0
   35.0199  -15.9951    0.0000 C   0  0
   20.3320  -13.8045    0.0000 S   0  0
   19.2177  -14.6495    0.0000 C   0  0
   19.6770  -15.9705    0.0000 C   0  0
   21.0752  -15.9418    0.0000 C   0  0
   33.8097  -18.1169    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 25  2  0
 20 26  2  0
M  END
> <Source_Id>
C07761
DB00456

> <Synonyms>
Cephalothin
 Cefalotin
Cefalotin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cephalothin

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O

> <MMDid>
5015

> <Molecular_Formula>
C16H16N2O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.04498

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   22.4065  -16.5814    0.0000 C   0  0
   22.4123  -15.1825    0.0000 C   0  0
   23.6122  -17.2897    0.0000 C   0  0
   21.2006  -17.2838    0.0000 N   0  0
   23.6239  -14.4860    0.0000 C   0  0
   21.2006  -14.4801    0.0000 S   0  0
   24.8296  -16.5931    0.0000 C   0  0
   19.9832  -16.5814    0.0000 C   0  0
   24.8356  -15.1942    0.0000 C   0  0
   19.9832  -15.1825    0.0000 N   0  0
   20.1881  -13.4850    0.0000 O   0  0
   22.4065  -13.7777    0.0000 O   0  0
   26.0355  -17.2897    0.0000 C   0  0
   26.0413  -14.4801    0.0000 S   0  0
   27.2354  -16.5814    0.0000 F   0  0
   26.0238  -18.6886    0.0000 F   0  0
   27.2354  -17.9921    0.0000 F   0  0
   27.2472  -13.7777    0.0000 N   0  0
   27.2472  -15.1825    0.0000 O   0  0
   25.0405  -13.4850    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 14 20  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C07763
D00654
DB00774

> <Synonyms>
Hydroflumethiazide
Hydroflumethiazide (JAN/USP/INN)
 Saluron (TN)
Hydroflumethiazide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Hydroflumethiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F

> <MMDid>
5016

> <Molecular_Formula>
C8H8F3N3O4S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.9908336

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   26.4566  -18.5315    0.0000 C   0  0
   25.3215  -17.7066    0.0000 S   0  0
   26.0236  -19.8597    0.0000 N   0  0
   27.6618  -17.8177    0.0000 N   0  0
   24.1866  -18.5315    0.0000 C   0  0
   24.6254  -19.8597    0.0000 N   0  0
   26.8486  -20.9889    0.0000 C   0  0
   28.8729  -18.5198    0.0000 C   0  0
   22.7882  -18.5258    0.0000 S   0  0
   30.0841  -17.8120    0.0000 C   0  0
   28.8729  -19.9183    0.0000 O   0  0
   22.8465  -19.9240    0.0000 N   0  0
   22.8465  -17.1273    0.0000 O   0  0
   21.3840  -18.5258    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
  9 14  2  0
  5  6  2  0
M  END
> <Source_Id>
C07764
D00655

> <Synonyms>
Methazolamide
Methazolamide (JAN/USP/INN)
 Neptazane (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methazolamide

> <Canonical_Smiles>
CN1N=C(S/C/1=N/C(=O)C)S(=O)(=O)N

> <MMDid>
5017

> <Molecular_Formula>
C5H8N4O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.003783

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   25.7077  -20.3318    0.0000 C   0  0
   25.7135  -18.9336    0.0000 C   0  0
   24.5075  -21.0308    0.0000 N   0  0
   26.9193  -21.0367    0.0000 C   0  0
   26.9310  -18.2345    0.0000 C   0  0
   24.5075  -18.2287    0.0000 S   0  0
   23.2900  -20.3318    0.0000 C   0  0
   28.1369  -20.3434    0.0000 C   0  0
   28.1428  -18.9395    0.0000 C   0  0
   23.2900  -18.9336    0.0000 N   0  0
   23.4998  -17.2268    0.0000 O   0  0
   25.7077  -17.5238    0.0000 O   0  0
   22.0783  -21.0308    0.0000 C   0  0
   29.3371  -21.0367    0.0000 Cl  0  0
   29.3429  -18.2404    0.0000 S   0  0
   22.0726  -18.2287    0.0000 C   0  0
   20.8666  -20.3318    0.0000 Cl  0  0
   30.5545  -17.5354    0.0000 N   0  0
   28.6510  -17.0529    0.0000 O   0  0
   30.0606  -19.4724    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
  7 10  1  0
  8  9  1  0
 15 19  2  0
 15 20  2  0
M  END
> <Source_Id>
C07765
D00656
DB00232

> <Synonyms>
Methyclothiazide
Methyclothiazide (JAN/USP/INN)
 Enduron (TN)
Methyclothiazide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methyclothiazide

> <Canonical_Smiles>
CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N

> <MMDid>
5018

> <Molecular_Formula>
C9H11Cl2N3O4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.95680442

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   25.0405  -17.2302    0.0000 C   0  0
   25.0346  -15.8323    0.0000 C   0  0
   23.8290  -17.9408    0.0000 N   0  0
   26.2402  -17.9350    0.0000 C   0  0
   26.2402  -15.1334    0.0000 C   0  0
   23.8173  -15.1393    0.0000 S   0  0
   22.6117  -17.2418    0.0000 C   0  0
   27.4575  -17.2302    0.0000 C   0  0
   27.4575  -15.8323    0.0000 C   0  0
   22.6060  -15.8383    0.0000 N   0  0
   25.0405  -14.4288    0.0000 O   0  0
   22.6117  -14.4230    0.0000 O   0  0
   21.4061  -17.9408    0.0000 C   0  0
   28.6748  -17.9291    0.0000 Cl  0  0
   28.6689  -15.1334    0.0000 S   0  0
   21.4003  -15.1334    0.0000 C   0  0
   20.2004  -17.2361    0.0000 S   0  0
   29.8804  -14.4288    0.0000 N   0  0
   29.8745  -15.8207    0.0000 O   0  0
   27.4575  -14.4230    0.0000 O   0  0
   18.9950  -17.9408    0.0000 C   0  0
   17.7834  -17.2361    0.0000 C   0  0
   16.5721  -17.9408    0.0000 F   0  0
   17.7894  -15.8383    0.0000 F   0  0
   16.5721  -16.5313    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 15 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  7 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C07766
D00657
DB01324

> <Synonyms>
Polythiazide
Polythiazide (JAN/USAN/INN)
 Renese (TN)
Polythiazide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Polythiazide

> <Canonical_Smiles>
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N

> <MMDid>
5019

> <Molecular_Formula>
C11H13ClF3N3O4S3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.97088231

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   24.9600  -17.0201    0.0000 C   0  0
   25.0243  -18.4245    0.0000 C   0  0
   26.1773  -16.3296    0.0000 C   0  0
   23.7547  -16.3238    0.0000 S   0  0
   23.7547  -19.1210    0.0000 N   0  0
   26.1656  -19.1267    0.0000 C   0  0
   27.3827  -17.0318    0.0000 C   0  0
   22.5374  -17.0201    0.0000 N   0  0
   22.5316  -15.6216    0.0000 O   0  0
   24.9543  -15.6158    0.0000 O   0  0
   22.5374  -18.4245    0.0000 C   0  0
   27.3769  -18.4305    0.0000 C   0  0
   28.5823  -16.3296    0.0000 S   0  0
   21.3203  -19.1210    0.0000 C   0  0
   28.5765  -19.1267    0.0000 Cl  0  0
   29.7936  -15.4811    0.0000 N   0  0
   27.5933  -15.3290    0.0000 O   0  0
   29.6356  -17.1781    0.0000 O   0  0
   20.1090  -18.4245    0.0000 Cl  0  0
   21.3844  -20.5195    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 13 18  2  0
 14 19  1  0
 14 20  1  0
  7 12  1  0
  8 11  1  0
M  END
> <Source_Id>
C07767
D00658
DB01021

> <Synonyms>
Trichlormethiazide
Trichlormethiazide (JP15/USP/INN)
 Naqua (TN)
Trichlormethiazide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Trichlormethiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl

> <MMDid>
5020

> <Molecular_Formula>
C8H8Cl3N3O4S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.90218213

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   17.6500   -9.5747    0.0000 C   0  0
   18.7467   -8.7110    0.0000 C   0  0
   20.1121   -9.0224    0.0000 C   0  0
   20.7140  -10.2756    0.0000 N   0  0
   17.6500  -10.9837    0.0000 C   0  0
   20.1130  -11.5429    0.0000 C   0  0
   18.7467  -11.8545    0.0000 C   0  0
   16.3885   -8.9624    0.0000 N   0  0
   16.3753   -7.5600    0.0000 N   0  0
   15.1564   -6.8713    0.0000 C   0  0
   13.9506   -7.5826    0.0000 C   0  0
   13.9636   -8.9855    0.0000 C   0  0
   15.1825   -9.6742    0.0000 C   0  0
   12.7317   -6.8939    0.0000 C   0  0
   11.5258   -7.6051    0.0000 C   0  0
   11.5388   -9.0080    0.0000 C   0  0
   12.7577   -9.6967    0.0000 C   0  0
   15.2131   -5.4608    0.0000 C   0  0
   16.4347   -4.8192    0.0000 C   0  0
   17.6340   -5.5771    0.0000 C   0  0
   18.8735   -4.9261    0.0000 C   0  0
   18.9294   -3.5273    0.0000 C   0  0
   17.7302   -2.7694    0.0000 C   0  0
   16.4207   -3.4203    0.0000 C   0  0
   20.1564   -2.8824    0.0000 Cl  0  0
   22.1199  -10.2721    0.0000 C   0  0
   15.1956  -11.0600    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 22 25  1  0
  4 26  1  0
 13 27  2  0
M  END
> <Source_Id>
C07768
D07483
DB00972

> <Synonyms>
Azelastine
Azelastine (INN)
 Optivar (TN)
Azelastine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Azelastine

> <Canonical_Smiles>
CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O

> <MMDid>
5021

> <Molecular_Formula>
C22H24ClN3O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.16078971

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   24.4911  -14.6998    0.0000 C   0  0
   24.4911  -16.1007    0.0000 C   0  0
   25.8922  -16.1007    0.0000 N   0  0
   25.8922  -14.6998    0.0000 C   0  0  2  0  0  0
   27.2243  -16.5336    0.0000 C   0  0  2  0  0  0
   28.0477  -15.4003    0.0000 C   0  0
   27.2243  -14.2669    0.0000 S   0  0
   29.0382  -16.3908    0.0000 C   0  0
   29.0382  -14.4097    0.0000 C   0  0
   27.6533  -17.8541    0.0000 C   0  0
   29.0543  -17.8541    0.0000 O   0  0
   26.8275  -18.9908    0.0000 O   0  0
   26.8625  -12.9166    0.0000 O   0  0
   28.2129  -13.2784    0.0000 O   0  0
   23.2787  -16.8007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  7 13  2  0
  7 14  2  0
  2 15  2  0
M  END
> <Source_Id>
C07770

> <Synonyms>
Sulbactam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulbactam

> <Canonical_Smiles>
CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O

> <MMDid>
5022

> <Molecular_Formula>
C8H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.035795

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   23.6902  -14.7297    0.0000 C   0  0
   23.6902  -16.1269    0.0000 C   0  0
   25.0876  -16.1269    0.0000 N   0  0
   25.0876  -14.7297    0.0000 C   0  0  2  0  0  0
   26.4163  -16.5586    0.0000 C   0  0  2  0  0  0
   27.2375  -15.4283    0.0000 C   0  0  2  0  0  0
   26.4163  -14.2979    0.0000 S   0  0
   28.2254  -16.4162    0.0000 C   0  0
   28.2254  -14.4404    0.0000 C   0  0
   26.8442  -17.8756    0.0000 C   0  0
   28.2415  -17.8756    0.0000 O   0  0
   26.0205  -19.0094    0.0000 O   0  0
   26.0554  -12.9511    0.0000 O   0  0
   27.4023  -13.3120    0.0000 O   0  0
   29.6217  -14.4404    0.0000 N   0  0
   30.4521  -15.5832    0.0000 C   0  0
   31.7955  -15.1467    0.0000 C   0  0
   31.7956  -13.7343    0.0000 N   0  0
   30.4522  -13.2977    0.0000 N   0  0
   22.4779  -16.8268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  6
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  7 13  2  0
  7 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
  2 20  2  0
M  END
> <Source_Id>
C07771

> <Synonyms>
Tazobactam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tazobactam

> <Canonical_Smiles>
C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O

> <MMDid>
5023

> <Molecular_Formula>
C10H12N4O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.052842

$$$$

  SciTegic01210910582D

 36 37  0  0  0  0            999 V2000
   20.0429  -17.6284    0.0000 N   0  3
   18.8353  -16.9283    0.0000 C   0  0
   21.2505  -16.9342    0.0000 C   0  0
   20.0429  -19.0226    0.0000 C   0  0
   20.0138  -16.2225    0.0000 C   0  0
   17.6277  -17.6284    0.0000 C   0  0
   22.4581  -17.6284    0.0000 C   0  0
   18.8353  -19.7226    0.0000 C   0  0
   21.2098  -15.4991    0.0000 C   0  0
   16.4201  -16.9283    0.0000 C   0  0
   17.6277  -19.0226    0.0000 C   0  0
   23.6715  -16.9342    0.0000 N   0  0
   15.2068  -17.6284    0.0000 C   0  0
   16.4201  -15.5341    0.0000 Cl  0  0
   16.4201  -19.7226    0.0000 C   0  0
   24.8791  -17.6341    0.0000 C   0  0
   15.2068  -19.0226    0.0000 C   0  0
   26.0867  -16.9342    0.0000 C   0  0
   24.8791  -19.0285    0.0000 O   0  0
   27.2943  -17.6341    0.0000 N   0  0
   26.0867  -15.5398    0.0000 O   0  0
   28.5078  -16.9400    0.0000 C   0  0
   29.7154  -17.6341    0.0000 C   0  0
   30.9228  -16.9400    0.0000 N   0  3
   32.1304  -17.6400    0.0000 C   0  0
   30.9228  -15.5458    0.0000 C   0  0
   30.9521  -18.4159    0.0000 C   0  0
   33.3380  -16.9400    0.0000 C   0  0
   32.1304  -14.8457    0.0000 C   0  0
   29.6861  -19.1801    0.0000 C   0  0
   34.5399  -17.6458    0.0000 C   0  0
   33.3323  -15.5515    0.0000 C   0  0
   35.7475  -16.9459    0.0000 C   0  0
   34.5339  -19.0402    0.0000 Cl  0  0
   34.5399  -14.8515    0.0000 C   0  0
   35.7475  -15.5515    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
 16 18  1  0
 16 19  2  0
 18 20  1  0
 18 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 15 17  1  0
 35 36  1  0
M  CHG  2   1   1  24   1
M  END
> <Source_Id>
C07773
DB01122

> <Synonyms>
Ambenonium
Ambenonium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ambenonium

> <Canonical_Smiles>
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc2ccccc2Cl

> <MMDid>
5024

> <Molecular_Formula>
C28H42Cl2N4O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
536.26957942

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   21.7353  -20.3994    0.0000 C   0  0
   20.8839  -19.2074    0.0000 C   0  0
   21.2228  -17.8355    0.0000 C   0  0
   22.4979  -17.2510    0.0000 C   0  0
   23.1568  -20.3549    0.0000 C   0  0
   23.7654  -17.8802    0.0000 C   0  0
   24.0552  -19.2642    0.0000 C   0  0
   20.2045  -16.8564    0.0000 C   0  0
   18.8476  -17.2488    0.0000 C   0  0
   18.5086  -18.6207    0.0000 C   0  0
   19.5269  -19.5996    0.0000 C   0  0
   25.4012  -19.7062    0.0000 C   0  0
   26.4570  -18.7614    0.0000 C   0  0
   26.1674  -17.3774    0.0000 C   0  0
   24.8212  -16.9354    0.0000 N   0  0
   22.4496  -15.8001    0.0000 C   0  0
   23.6769  -15.0915    0.0000 C   0  0
   23.6769  -13.6742    0.0000 C   0  0
   22.4496  -12.9656    0.0000 N   0  0
   21.2221  -13.6742    0.0000 C   0  0
   21.2221  -15.0915    0.0000 C   0  0
   22.4496  -11.5516    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C07774
D07482
DB00719

> <Synonyms>
Azatadine
Azatadine (INN)
Azatadine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Azatadine

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1

> <MMDid>
5025

> <Molecular_Formula>
C20H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.178298

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   23.7725  -18.6331    0.0000 C   0  0
   23.7725  -17.2298    0.0000 N   0  0
   22.5556  -19.3435    0.0000 C   0  0
   24.9838  -19.3493    0.0000 C   0  0
   22.5556  -16.5367    0.0000 C   0  0
   24.9955  -16.5484    0.0000 C   0  0
   22.5614  -20.7469    0.0000 C   0  0
   21.3502  -18.6390    0.0000 C   0  0
   24.9779  -20.7469    0.0000 C   0  0
   26.2009  -18.6505    0.0000 C   0  0
   22.5730  -15.1450    0.0000 C   0  0
   24.9955  -15.1450    0.0000 C   0  0
   21.3502  -21.4457    0.0000 C   0  0
   20.1331  -19.3435    0.0000 C   0  0
   26.1892  -21.4516    0.0000 C   0  0
   27.4120  -19.3609    0.0000 C   0  0
   23.7901  -14.4462    0.0000 N   0  0
   20.1331  -20.7469    0.0000 C   0  0
   27.4063  -20.7585    0.0000 C   0  0
   23.7842  -13.0486    0.0000 C   0  0
   18.9218  -21.4457    0.0000 Cl  0  0
   24.9955  -12.3558    0.0000 C   0  0
   26.2009  -13.0486    0.0000 C   0  0
   24.9955  -10.9582    0.0000 C   0  0
   27.4180  -12.3558    0.0000 C   0  0
   26.2066  -10.2535    0.0000 C   0  0
   27.4180  -10.9582    0.0000 C   0  0
   28.6234  -10.2418    0.0000 C   0  0
   28.6175   -8.8442    0.0000 C   0  0
   29.3105  -11.4531    0.0000 C   0  0
   29.9744   -9.8750    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 12 17  1  0
 14 18  2  0
 16 19  1  0
 26 27  1  0
M  END
> <Source_Id>
C07777
D07547
DB00354

> <Synonyms>
Buclizine
Buclizine (INN)
 Buclina (TN)
Buclizine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Buclizine

> <Canonical_Smiles>
CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1

> <MMDid>
5026

> <Molecular_Formula>
C28H33ClN2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.23322571

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   22.3426  -18.4562    0.0000 C   0  0
   22.3426  -19.8593    0.0000 C   0  0
   23.5576  -20.5608    0.0000 C   0  0
   24.7728  -19.8593    0.0000 C   0  0
   24.7728  -18.4562    0.0000 C   0  0
   23.5576  -17.7547    0.0000 C   0  0
   27.2029  -19.8593    0.0000 C   0  0
   27.2029  -18.4562    0.0000 C   0  0
   25.9878  -17.7547    0.0000 C   0  0
   28.4180  -20.5608    0.0000 C   0  0
   29.6330  -19.8593    0.0000 C   0  0
   29.6330  -18.4562    0.0000 C   0  0
   28.4180  -17.7547    0.0000 C   0  0
   25.9878  -16.3516    0.0000 N   0  0
   27.2050  -15.6489    0.0000 C   0  0
   27.2050  -14.2458    0.0000 C   0  0
   25.9898  -13.5443    0.0000 N   0  0
   24.7728  -14.2470    0.0000 C   0  0
   24.7728  -15.6501    0.0000 C   0  0
   21.1276  -20.5608    0.0000 Cl  0  0
   25.9898  -12.1424    0.0000 C   0  0
   27.2055  -11.4407    0.0000 C   0  0
   28.4038  -12.1326    0.0000 O   0  0
   29.5935  -11.4459    0.0000 C   0  0
   30.7875  -12.1353    0.0000 C   0  0
   31.9795  -11.4472    0.0000 O   0  0
   30.7875  -13.5452    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
  2 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C07778
HMDB05032
D07662
DB00341

> <Synonyms>
Cetirizine
Cetirizine
Cetirizine (INN)
 Cetiderm (TN)
Cetirizine

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Cetirizine

> <Canonical_Smiles>
OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
5027

> <Molecular_Formula>
C21H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.15537071

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   23.7177  -19.3260    0.0000 C   0  0
   22.8758  -18.2166    0.0000 C   0  0
   23.2109  -16.8601    0.0000 C   0  0
   24.4717  -16.2821    0.0000 N   0  0
   25.1232  -19.3512    0.0000 N   0  0
   25.7250  -16.9042    0.0000 C   0  0
   26.0114  -18.2727    0.0000 C   0  0
   25.8012  -20.5757    0.0000 C   0  0
   24.4934  -14.9075    0.0000 C   0  0
   25.6391  -14.1023    0.0000 N   0  0
   25.2275  -12.7639    0.0000 C   0  0
   23.8273  -12.7418    0.0000 C   0  0
   23.3737  -14.0665    0.0000 N   0  0
   25.9464  -11.5628    0.0000 C   0  0
   25.2658  -10.2698    0.0000 C   0  0
   23.8656  -10.3177    0.0000 C   0  0
   23.1467  -11.5186    0.0000 C   0  0
   27.0388  -14.1023    0.0000 C   0  0
   27.7476  -12.8758    0.0000 C   0  0
   29.1132  -12.8764    0.0000 O   0  0
   29.8130  -11.6656    0.0000 C   0  0
   31.2126  -11.6662    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C07785
D07890
DB01084

> <Synonyms>
Emedastine
Emedastine (INN)
 Emadine (TN)
Emedastine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Emedastine

> <Canonical_Smiles>
CCOCCn1c(nc2ccccc12)N3CCCN(C)CC3

> <MMDid>
5028

> <Molecular_Formula>
C17H26N4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.210661

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   31.3600  -20.4400    0.0000 O   0  0
   30.5200  -19.3200    0.0000 C   0  0
   30.8000  -17.9200    0.0000 C   0  0
   32.0600  -17.3600    0.0000 C   0  0
   32.7600  -20.4400    0.0000 C   0  0
   33.3200  -17.9900    0.0000 C   0  0
   33.6000  -19.3900    0.0000 C   0  0
   29.8200  -16.9400    0.0000 C   0  0
   28.4900  -17.3600    0.0000 C   0  0
   28.1400  -18.6900    0.0000 C   0  0
   29.1200  -19.6700    0.0000 C   0  0
   35.0000  -19.8100    0.0000 C   0  0
   35.9800  -18.8300    0.0000 C   0  0
   35.7000  -17.5000    0.0000 C   0  0
   34.3700  -17.0800    0.0000 C   0  0
   32.0600  -15.9600    0.0000 C   0  0
   33.2500  -15.3300    0.0000 C   0  0
   34.4400  -16.0300    0.0000 C   0  0
   35.6300  -15.3300    0.0000 N   0  0
   36.8900  -16.0300    0.0000 C   0  0
   35.7000  -13.9300    0.0000 C   0  0
   27.4400  -16.3800    0.0000 C   0  0
   26.1100  -16.8000    0.0000 C   0  0
   25.1300  -15.8200    0.0000 O   0  0
   25.7600  -18.1300    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C07789

> <Synonyms>
Olopatadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Olopatadine

> <Canonical_Smiles>
CN(C)CC\C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13

> <MMDid>
5029

> <Molecular_Formula>
C21H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.167794

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   23.9746  -18.7610    0.0000 C   0  0
   25.0567  -17.8777    0.0000 C   0  0
   22.8046  -17.9888    0.0000 C   0  0
   23.9687  -20.1649    0.0000 C   0  0
   24.5653  -16.6432    0.0000 C   0  0
   26.4312  -18.1058    0.0000 C   0  0
   23.1731  -16.6434    0.0000 C   0  0
   21.4476  -18.3398    0.0000 C   0  0
   22.7461  -20.8609    0.0000 C   0  0
   25.1736  -20.8726    0.0000 C   0  0
   25.4545  -15.4911    0.0000 C   0  0
   27.3205  -17.0238    0.0000 N   0  0
   22.1904  -15.6433    0.0000 C   0  0
   20.4649  -17.3454    0.0000 C   0  0
   22.7344  -22.2648    0.0000 C   0  0
   25.1678  -22.2824    0.0000 C   0  0
   26.8290  -15.7193    0.0000 C   0  0
   28.7067  -17.2634    0.0000 C   0  0
   20.8393  -16.0000    0.0000 C   0  0
   23.9512  -22.9784    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
  5  7  1  0
 12 17  1  0
 14 19  1  0
 16 20  1  0
M  END
> <Source_Id>
C07790
DB01619

> <Synonyms>
Phenindamine
Phenindamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenindamine

> <Canonical_Smiles>
CN1CCC2=C(C1)C(c3ccccc3)c4ccccc24

> <MMDid>
5030

> <Molecular_Formula>
C19H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.151749

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   33.6700  -19.1800    0.0000 C   0  0
   35.0000  -18.6900    0.0000 C   0  0
   33.6700  -20.5800    0.0000 C   0  0
   32.4100  -18.4800    0.0000 C   0  0
   35.8400  -19.8800    0.0000 C   0  0
   35.0000  -21.0000    0.0000 N   0  0
   32.4100  -21.2800    0.0000 C   0  0
   31.2200  -19.1800    0.0000 C   0  0
   31.2200  -20.5800    0.0000 C   0  0
   30.0300  -18.4800    0.0000 C   0  0
   28.8400  -19.1800    0.0000 C   0  0
   27.5800  -18.4800    0.0000 S   0  0
   26.3900  -19.1800    0.0000 N   0  0
   28.8400  -17.7800    0.0000 O   0  0
   26.3900  -17.7800    0.0000 O   0  0
   25.2000  -18.4800    0.0000 C   0  0
   35.0000  -17.2900    0.0000 C   0  0
   36.1900  -16.5900    0.0000 C   0  0
   36.1900  -15.1900    0.0000 C   0  0
   35.0000  -14.4900    0.0000 N   0  0
   33.8100  -15.1900    0.0000 C   0  0
   33.8100  -16.5900    0.0000 C   0  0
   35.0000  -13.0900    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 13 16  1  0
  5  6  1  0
  8  9  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 20 23  1  0
M  END
> <Source_Id>
C07792
DB00952

> <Synonyms>
Naratriptan
Naratriptan

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Naratriptan

> <Canonical_Smiles>
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

> <MMDid>
5031

> <Molecular_Formula>
C17H25N3O2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.166748

$$$$

  SciTegic01210910582D

 43 50  0  0  1  0            999 V2000
   31.5118  -18.7593    0.0000 C   0  0  2  0  0  0
   31.5524  -20.0798    0.0000 N   0  0
   32.6569  -18.0990    0.0000 C   0  0  1  0  0  0
   30.3547  -18.0990    0.0000 O   0  0
   31.5001  -17.4386    0.0000 O   0  0
   32.6919  -20.7460    0.0000 C   0  0  2  0  0  0
   29.2152  -20.0857    0.0000 C   0  0
   33.7966  -18.7652    0.0000 N   0  0
   32.6569  -16.7785    0.0000 C   0  0
   29.2152  -18.7593    0.0000 C   0  0  2  0  0  0
   33.8373  -20.0915    0.0000 C   0  0
   32.6861  -22.0665    0.0000 C   0  0
   28.2687  -21.0207    0.0000 O   0  0
   34.9417  -18.1107    0.0000 C   0  0
   34.9477  -16.7843    0.0000 C   0  0
   27.5266  -18.0230    0.0000 N   0  0
   29.2095  -17.3451    0.0000 C   0  0
   34.9884  -20.7577    0.0000 O   0  0
   33.8199  -22.7327    0.0000 C   0  0
   26.0306  -18.7418    0.0000 C   0  0
   33.8082  -24.0535    0.0000 C   0  0
   34.9650  -22.0782    0.0000 C   0  0
   26.0306  -20.0740    0.0000 C   0  0  2  0  0  0
   24.8794  -18.0814    0.0000 O   0  0
   34.9475  -24.7196    0.0000 C   0  0
   36.0987  -22.7444    0.0000 C   0  0
   24.8736  -20.7285    0.0000 C   0  0
   27.1701  -20.7285    0.0000 C   0  0
   36.0928  -24.0649    0.0000 C   0  0
   24.8736  -22.0548    0.0000 C   0  0  2  0  0  0
   27.1701  -22.0548    0.0000 N   0  0
   23.7284  -22.7095    0.0000 C   0  0
   26.0306  -22.7210    0.0000 C   0  0  2  0  0  0
   28.3212  -22.7210    0.0000 C   0  0
   23.7284  -24.0418    0.0000 C   0  0
   22.5830  -22.0492    0.0000 C   0  0
   26.0189  -24.0535    0.0000 C   0  0
   24.8678  -24.7019    0.0000 C   0  0
   22.5772  -24.7019    0.0000 C   0  0
   21.4378  -22.7095    0.0000 C   0  0
   24.8678  -26.0226    0.0000 C   0  0
   22.5772  -26.0226    0.0000 N   0  0
   21.4378  -24.0418    0.0000 C   0  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 11 18  2  0
 12 19  1  0
 16 20  1  0
 19 21  2  0
 19 22  1  0
 23 20  1  1
 20 24  2  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
 25 29  2  0
 30 27  1  1
 28 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  6
 35 38  1  0
 35 39  2  0
 36 40  1  0
 38 41  2  0
 39 42  1  0
 39 43  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 26 29  1  0
 31 33  1  0
 37 38  1  0
 40 43  2  0
 41 42  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C07798
DB00320

> <Synonyms>
Dihydroergotamine
Dihydroergotamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dihydroergotamine

> <Canonical_Smiles>
CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O

> <MMDid>
5032

> <Molecular_Formula>
C33H37N5O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.27947

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   28.2800  -15.6100    0.0000 C   0  0
   27.0900  -14.9100    0.0000 C   0  0
   28.2800  -17.0100    0.0000 C   0  0
   29.4700  -14.9100    0.0000 C   0  0
   25.8300  -15.6100    0.0000 C   0  0
   27.0900  -17.7100    0.0000 C   0  0
   30.7300  -15.6100    0.0000 C   0  0
   29.4700  -13.5100    0.0000 O   0  0
   25.8300  -17.0100    0.0000 C   0  0
   24.6400  -14.9100    0.0000 N   0  0
   31.9200  -14.9100    0.0000 N   0  0
   24.6400  -17.7100    0.0000 O   0  0
   23.4500  -15.6100    0.0000 C   0  0
   33.1100  -15.6100    0.0000 C   0  0
   22.1900  -14.9100    0.0000 O   0  0
   34.3000  -14.9100    0.0000 C   0  0
   33.1100  -17.0100    0.0000 C   0  0
   35.5600  -15.6100    0.0000 C   0  0
   35.5600  -17.0100    0.0000 C   0  0
   36.7500  -14.9100    0.0000 C   0  0
   36.7500  -17.7100    0.0000 C   0  0
   37.9400  -15.6100    0.0000 C   0  0
   37.9400  -17.0100    0.0000 C   0  0
   39.2000  -17.7800    0.0000 O   0  0
   40.3900  -17.0800    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  6  9  1  0
 22 23  1  0
M  END
> <Source_Id>
C07805
DB00983

> <Synonyms>
Formoterol
Formoterol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Formoterol

> <Canonical_Smiles>
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

> <MMDid>
5033

> <Molecular_Formula>
C19H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.173608

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   25.2100  -19.1685    0.0000 C   0  0
   26.4199  -18.4705    0.0000 N   0  0
   24.0059  -18.4648    0.0000 C   0  0
   25.2100  -20.5704    0.0000 C   0  0
   27.6297  -19.1685    0.0000 C   0  0
   22.7903  -19.1685    0.0000 C   0  0
   24.0059  -17.0688    0.0000 O   0  0
   26.4199  -21.2684    0.0000 C   0  0
   27.6297  -20.5704    0.0000 C   0  0
   28.8453  -18.4705    0.0000 C   0  0
   21.5805  -18.4648    0.0000 N   0  0
   28.8453  -21.2684    0.0000 O   0  0
   30.0551  -19.1685    0.0000 O   0  0
   20.3648  -19.1685    0.0000 C   0  0
   19.1502  -19.8671    0.0000 C   0  0
   19.6714  -17.9668    0.0000 C   0  0
   21.0648  -20.3810    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  8  9  2  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C07807
DB01291

> <Synonyms>
Pirbuterol
Pirbuterol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pirbuterol

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1

> <MMDid>
5034

> <Molecular_Formula>
C12H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.147393

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   32.4902  -15.2477    0.0000 C   0  0
   32.4844  -16.6512    0.0000 C   0  0
   31.2788  -14.5428    0.0000 C   0  0
   33.7075  -14.5487    0.0000 O   0  0
   33.6958  -17.3502    0.0000 C   0  0
   31.2788  -17.3443    0.0000 C   0  0
   31.2846  -13.1450    0.0000 C   0  0
   30.0615  -15.2477    0.0000 C   0  0
   34.9190  -15.2593    0.0000 C   0  0
   34.9131  -16.6570    0.0000 C   0  0
   33.6901  -18.7480    0.0000 O   0  0
   30.0615  -16.6512    0.0000 C   0  0
   30.0673  -12.4461    0.0000 O   0  0
   32.4961  -12.4461    0.0000 O   0  0
   36.1304  -14.5604    0.0000 C   0  0
   36.1187  -17.3618    0.0000 C   0  0
   28.8559  -13.1392    0.0000 C   0  0
   37.3360  -15.2710    0.0000 C   0  0
   36.1304  -13.1625    0.0000 C   0  0
   27.6445  -12.4403    0.0000 C   0  0
   38.5534  -14.5720    0.0000 C   0  0
   37.3477  -12.4694    0.0000 C   0  0
   26.4330  -13.1392    0.0000 N   0  0
   38.5591  -13.1742    0.0000 C   0  0
   25.2216  -12.4403    0.0000 C   0  0
   26.4330  -14.5371    0.0000 C   0  0
   24.0101  -13.1333    0.0000 C   0  0
   25.2216  -15.2417    0.0000 C   0  0
   24.0043  -14.5312    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 15 18  2  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
  8 12  2  0
  9 10  2  0
 22 24  1  0
 28 29  1  0
M  END
> <Source_Id>
C07809
D07961
DB01148

> <Synonyms>
Flavoxate
Flavoxate (INN)
 Bladuril (TN)
Flavoxate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Flavoxate

> <Canonical_Smiles>
CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4

> <MMDid>
5035

> <Molecular_Formula>
C24H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.178359

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   26.2528  -22.9258    0.0000 C   0  0
   27.4559  -22.2181    0.0000 C   0  0
   27.4559  -20.8027    0.0000 C   0  0
   26.2528  -20.0950    0.0000 C   0  0
   25.0497  -20.8027    0.0000 C   0  0
   25.0497  -22.1474    0.0000 C   0  0
   25.1205  -17.9719    0.0000 C   0  0
   23.8466  -18.6796    0.0000 C   0  0
   23.8466  -20.0242    0.0000 C   0  0
   25.1205  -16.5565    0.0000 C   0  0
   23.9174  -15.8488    0.0000 C   0  0
   22.7143  -16.5565    0.0000 C   0  0
   22.6435  -17.9011    0.0000 C   0  0
   22.6435  -20.7319    0.0000 C   0  0
   21.4404  -20.0242    0.0000 N   0  0
   21.4404  -18.6088    0.0000 C   0  0
   20.2373  -17.9011    0.0000 C   0  0
   19.0342  -18.6088    0.0000 N   0  3
   18.9634  -19.9535    0.0000 C   0  0
   20.1666  -20.6612    0.0000 C   0  0
   25.0724  -19.3165    0.0000 O   0  0
   17.8085  -17.9011    0.0000 C   0  0
   17.8085  -19.3165    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
  9 21  1  0
 18 22  1  0
 18 23  1  0
M  CHG  1  18   1
M  END
> <Source_Id>
C07811

> <Synonyms>
Hexocyclium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexocyclium

> <Canonical_Smiles>
C[N+]1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1

> <MMDid>
5036

> <Molecular_Formula>
C20H33N2O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
317.259837

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   23.0609  -16.7586    0.0000 C   0  0  2  0  0  0
   21.8700  -17.4241    0.0000 C   0  0  2  0  0  0
   24.2402  -17.4591    0.0000 C   0  0  2  0  0  0
   23.0842  -15.0191    0.0000 C   0  0
   24.2576  -16.0521    0.0000 O   0  0
   21.8467  -18.7959    0.0000 C   0  0  1  0  0  0
   20.6790  -16.7352    0.0000 C   0  0
   21.8583  -16.0289    0.0000 C   0  0
   24.2226  -18.8309    0.0000 C   0  0
   25.4368  -18.1537    0.0000 C   0  0
   21.8932  -14.3069    0.0000 C   0  0
   24.2984  -14.3419    0.0000 O   0  0
   25.6411  -16.0521    0.0000 C   0  0
   20.6557  -19.4673    0.0000 C   0  0  1  0  0  0
   19.4939  -17.4007    0.0000 C   0  0  1  0  0  0
   20.6849  -14.9958    0.0000 O   0  0
   26.3242  -14.8553    0.0000 C   0  0
   26.3359  -17.2548    0.0000 O   0  0
   19.4823  -18.7784    0.0000 C   0  0  2  0  0  0
   20.6557  -20.8334    0.0000 C   0  0
   18.3031  -16.7235    0.0000 O   0  0
   19.4823  -14.3011    0.0000 C   0  0
   27.7077  -14.8553    0.0000 C   0  0
   18.2914  -19.4556    0.0000 C   0  0  2  0  0  0
   19.4706  -20.1386    0.0000 Cl  0  0
   19.4706  -21.5163    0.0000 C   0  0
   18.2855  -14.9958    0.0000 C   0  0
   19.4765  -12.9117    0.0000 O   0  0
   18.2855  -20.8275    0.0000 C   0  0
   17.1063  -18.7725    0.0000 C   0  0
   18.2797  -18.0836    0.0000 C   0  0
   17.0887  -14.3011    0.0000 C   0  0
   17.1063  -21.5106    0.0000 C   0  0
   15.9270  -19.4556    0.0000 C   0  0
   15.9270  -20.8275    0.0000 C   0  0
   14.7362  -21.5046    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  2  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  6
 15 21  1  1
 16 22  1  0
 17 23  1  0
 19 24  1  0
 19 25  1  6
 20 26  1  0
 22 27  1  0
 22 28  2  0
 24 29  1  0
 24 30  1  0
 24 31  1  1
 27 32  1  0
 29 33  2  0
 30 34  2  0
 33 35  1  0
 35 36  2  0
  6  9  1  1
 15 19  1  0
 26 29  1  0
 34 35  1  0
M  END
> <Source_Id>
C07813

> <Synonyms>
Beclomethasone dipropionate
 Beclometasone dipropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Beclomethasone dipropionate

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C

> <MMDid>
5037

> <Molecular_Formula>
C28H37ClO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.22278271

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   26.0400  -16.4500    0.0000 C   0  0
   26.3900  -15.2600    0.0000 C   0  0
   27.2300  -16.1700    0.0000 C   0  0  2  0  0  0
   27.5800  -14.9800    0.0000 C   0  0  1  0  0  0
   26.3200  -13.6500    0.0000 N   0  0
   29.1200  -16.1700    0.0000 C   0  0
   28.8400  -14.9800    0.0000 C   0  0
   30.1700  -16.7300    0.0000 C   0  0  2  0  0  0
   31.2200  -17.5700    0.0000 O   0  0
   32.4100  -17.5700    0.0000 C   0  0
   33.0400  -16.5200    0.0000 C   0  0
   33.0400  -18.7600    0.0000 O   0  0
   34.3000  -16.5200    0.0000 C   0  0
   32.4100  -15.4700    0.0000 O   0  0
   35.0000  -17.7800    0.0000 C   0  0
   36.4000  -17.7800    0.0000 C   0  0
   37.1000  -16.5200    0.0000 C   0  0
   36.4000  -15.3300    0.0000 C   0  0
   35.0000  -15.3300    0.0000 C   0  0
   25.5500  -12.4600    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
  4  5  1  0
  7  8  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 19  1  0
  5 20  1  0
M  END
> <Source_Id>
C07814

> <Synonyms>
Homatropine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homatropine

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3

> <MMDid>
5038

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   19.4932  -16.5903    0.0000 C   0  0
   19.4932  -17.9726    0.0000 C   0  0
   20.6681  -18.5946    0.0000 C   0  0
   21.8431  -17.9726    0.0000 C   0  0
   21.8431  -16.5903    0.0000 C   0  0  2  0  0  0
   20.6681  -15.8991    0.0000 C   0  0
   23.0180  -18.5946    0.0000 C   0  0  2  0  0  0
   24.2621  -17.9726    0.0000 C   0  0
   24.2621  -16.5903    0.0000 C   0  0  2  0  0  0
   23.0180  -15.8991    0.0000 C   0  0  2  0  0  0
   25.4371  -15.8991    0.0000 C   0  0  1  0  0  0
   25.4371  -14.5168    0.0000 C   0  0  2  0  0  0
   24.2621  -13.8257    0.0000 C   0  0
   23.0180  -14.5168    0.0000 C   0  0  2  0  0  0
   26.6811  -16.3138    0.0000 C   0  0
   27.5105  -15.2080    0.0000 C   0  0  2  0  0  0
   26.6811  -14.1021    0.0000 C   0  0  2  0  0  0
   18.3182  -18.5946    0.0000 O   0  0
   21.8431  -15.2080    0.0000 C   0  0
   21.8431  -13.8257    0.0000 O   0  0
   25.4371  -13.1345    0.0000 C   0  0
   26.6811  -12.3078    0.0000 C   0  0
   23.0180  -19.9769    0.0000 F   0  0
   27.9252  -11.6166    0.0000 O   0  0
   25.5753  -11.6858    0.0000 S   0  0
   24.4003  -12.3078    0.0000 C   0  0
   23.1563  -11.6166    0.0000 F   0  0
   28.8928  -15.2080    0.0000 C   0  0
   28.0334  -13.7398    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
  7 23  1  6
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  6
 17 29  1  6
M  END
> <Source_Id>
C07815

> <Synonyms>
Fluticasone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluticasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF

> <MMDid>
5039

> <Molecular_Formula>
C22H28F2O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.1676374

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   24.4935  -17.7103    0.0000 C   0  0  1  0  0  0
   25.6842  -18.3934    0.0000 C   0  0  2  0  0  0
   23.3142  -18.3934    0.0000 C   0  0  2  0  0  0
   24.4992  -16.3444    0.0000 C   0  0  2  0  0  0
   24.4876  -19.0705    0.0000 Cl  0  0
   26.8635  -17.7103    0.0000 C   0  0  1  0  0  0
   25.6902  -19.7594    0.0000 C   0  0
   23.3142  -19.7651    0.0000 C   0  0
   22.1292  -17.7103    0.0000 C   0  0
   23.3026  -17.0274    0.0000 C   0  0
   25.6902  -15.6615    0.0000 C   0  0
   23.3085  -15.6498    0.0000 O   0  0
   26.8692  -16.3503    0.0000 C   0  0  2  0  0  0
   29.2159  -17.7163    0.0000 C   0  0
   24.4992  -20.4482    0.0000 C   0  0
   22.1292  -20.4482    0.0000 C   0  0
   20.9442  -18.3934    0.0000 C   0  0
   28.0426  -15.6672    0.0000 C   0  0  2  0  0  0
   26.8576  -14.9610    0.0000 C   0  0
   29.2218  -16.3560    0.0000 C   0  0  2  0  0  0
   20.9442  -19.7651    0.0000 C   0  0
   28.0368  -14.0855    0.0000 C   0  0
   29.2276  -14.9843    0.0000 O   0  0
   30.5351  -15.8715    0.0000 C   0  0
   19.7535  -20.4423    0.0000 O   0  0
   29.2335  -13.3907    0.0000 C   0  0
   26.8284  -13.4024    0.0000 O   0  0
   30.4359  -14.0738    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  1
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  2  0
  9 17  2  0
 13 18  1  0
 13 19  1  1
 14 20  1  0
 16 21  1  0
 18 22  1  1
 18 23  1  6
 20 24  1  6
 21 25  2  0
 22 26  1  0
 22 27  2  0
 26 28  1  0
  8 15  1  0
 11 13  1  0
 17 21  1  0
 18 20  1  0
M  END
> <Source_Id>
C07816

> <Synonyms>
Mometasone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mometasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl

> <MMDid>
5040

> <Molecular_Formula>
C22H28Cl2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.13646542

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   33.3200  -17.0100    0.0000 C   0  0  1  0  0  0
   32.2000  -17.7100    0.0000 C   0  0  2  0  0  0
   34.5100  -17.7100    0.0000 C   0  0  1  0  0  0
   35.2100  -15.8900    0.0000 O   0  0
   33.3200  -15.6800    0.0000 C   0  0
   32.2000  -19.0400    0.0000 C   0  0  1  0  0  0
   31.0100  -17.0100    0.0000 C   0  0
   32.2000  -16.3100    0.0000 C   0  0
   34.5100  -19.0400    0.0000 C   0  0
   35.8400  -18.0600    0.0000 C   0  0
   36.6100  -15.8900    0.0000 C   0  0
   34.5100  -14.9800    0.0000 C   0  0
   32.1300  -14.9800    0.0000 O   0  0
   31.0100  -19.7400    0.0000 C   0  0  1  0  0  0
   29.8200  -17.7100    0.0000 C   0  0  1  0  0  0
   37.2400  -14.7700    0.0000 C   0  0
   37.2400  -17.0800    0.0000 O   0  0
   34.5100  -13.5800    0.0000 Cl  0  0
   29.8200  -19.0400    0.0000 C   0  0  2  0  0  0
   31.0100  -21.0700    0.0000 C   0  0
   28.7000  -17.0100    0.0000 O   0  0
   38.6400  -14.7700    0.0000 C   0  0
   36.8200  -13.4400    0.0000 O   0  0
   28.7000  -19.7400    0.0000 C   0  0  2  0  0  0
   29.8200  -20.3700    0.0000 Cl  0  0
   29.8200  -21.7700    0.0000 C   0  0
   39.0600  -13.4400    0.0000 C   0  0
   37.9400  -12.6000    0.0000 C   0  0
   28.7000  -21.0700    0.0000 C   0  0
   27.5100  -19.0400    0.0000 C   0  0
   28.6300  -18.3400    0.0000 C   0  0
   27.5100  -21.7700    0.0000 C   0  0
   26.3200  -19.7400    0.0000 C   0  0
   26.3200  -21.0700    0.0000 C   0  0
   25.1300  -21.7000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  7 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  1
 16 22  2  0
 16 23  1  0
 19 24  1  0
 19 25  1  6
 20 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 24 31  1  1
 29 32  2  0
 30 33  2  0
 32 34  1  0
 34 35  2  0
  6  9  1  1
 15 19  1  0
 26 29  1  0
 27 28  2  0
 33 34  1  0
M  END
> <Source_Id>
C07817

> <Synonyms>
Mometasone furoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mometasone furoate

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl

> <MMDid>
5041

> <Molecular_Formula>
C27H30Cl2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.14194542

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   11.0600   -7.2100    0.0000 C   0  0
   12.2724   -6.5100    0.0000 C   0  0
   13.4849   -7.2100    0.0000 C   0  0
   14.6973   -6.5100    0.0000 O   0  0
   15.9097   -7.2100    0.0000 C   0  0
   17.1222   -6.5100    0.0000 C   0  0
   18.3346   -7.2100    0.0000 C   0  0
   19.5470   -6.5100    0.0000 C   0  0
   18.3346   -8.6100    0.0000 C   0  0
   19.5470   -9.3100    0.0000 C   0  0
   20.7595   -8.6100    0.0000 C   0  0
   20.7595   -7.2100    0.0000 C   0  0
   17.1222   -5.1103    0.0000 C   0  0
   18.3554   -4.3980    0.0000 C   0  0
   18.3552   -2.9980    0.0000 C   0  0
   17.1426   -2.2982    0.0000 C   0  0
   15.9094   -3.0105    0.0000 C   0  0
   15.9096   -4.4105    0.0000 C   0  0
   15.9097   -8.6099    0.0000 O   0  0
   13.4849   -8.6098    0.0000 C   0  0
   11.0600   -8.6100    0.0000 C   0  0
   12.2724   -9.3100    0.0000 N   0  3
   12.9724  -10.5224    0.0000 C   0  0
   11.5724  -10.5224    0.0000 C   0  0
   18.3346   -5.8100    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  5 19  2  0
  3 20  1  0
  1 21  1  0
 21 22  1  0
 22 20  1  0
 22 23  1  0
 22 24  1  0
  6 25  1  0
M  CHG  2  22   1  25  -1
M  END
> <Source_Id>
C07818

> <Synonyms>
Mepenzolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mepenzolate

> <Canonical_Smiles>
C[N+]1(C)CCCC(C1)OC(=O)C([O-])(c2ccccc2)c3ccccc3

> <MMDid>
5042

> <Molecular_Formula>
C21H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.183444

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   28.8427  -14.7000    0.0000 C   0  0
   28.8427  -16.0934    0.0000 C   0  0
   30.1664  -14.2820    0.0000 N   0  0
   27.6584  -14.0034    0.0000 C   0  0
   27.6584  -16.7900    0.0000 N   0  0
   30.1664  -16.5810    0.0000 N   0  0
   31.3507  -13.5854    0.0000 C   0  0
   31.0024  -15.4664    0.0000 C   0  0
   26.4044  -14.7000    0.0000 N   0  0
   27.6584  -12.6100    0.0000 O   0  0
   26.4044  -16.0934    0.0000 C   0  0
   27.6584  -18.2530    0.0000 C   0  0
   32.5351  -14.2820    0.0000 C   0  0
   25.2201  -14.0034    0.0000 C   0  0
   25.2201  -16.7900    0.0000 O   0  0
   33.7891  -13.5854    0.0000 C   0  0
   32.5351  -15.6754    0.0000 O   0  0
   34.9734  -14.2820    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  2  0
 13 16  1  0
 13 17  1  0
 16 18  1  0
  6  8  2  0
  9 11  1  0
M  END
> <Source_Id>
C07819
D00691
DB00651

> <Synonyms>
Dyphylline
 Diprophylline
Diprophylline (JAN/INN)
 Dyphylline (USP)
 Lufyllin (TN)
Dyphylline

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dyphylline

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O

> <MMDid>
5043

> <Molecular_Formula>
C10H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.101506

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   29.9600  -17.3600    0.0000 C   0  0
   29.1200  -16.2400    0.0000 C   0  0
   29.4000  -14.9100    0.0000 C   0  0
   30.6600  -14.2800    0.0000 N   0  0
   31.3600  -17.3600    0.0000 N   0  0
   31.9200  -14.9100    0.0000 C   0  0
   32.2000  -16.3100    0.0000 C   0  0
   28.4200  -13.9300    0.0000 C   0  0
   27.0900  -14.2800    0.0000 C   0  0
   26.7400  -15.6800    0.0000 C   0  0
   27.7900  -16.6600    0.0000 C   0  0
   25.4100  -16.0300    0.0000 F   0  0
   29.3300  -18.6200    0.0000 O   0  0
   31.9200  -18.6200    0.0000 C   0  0
   32.9000  -13.9300    0.0000 C   0  0
   32.2700  -12.6700    0.0000 N   0  0
   30.8700  -12.9500    0.0000 C   0  0
   34.3000  -13.9300    0.0000 C   0  0
   35.0000  -15.1200    0.0000 O   0  0
   35.0700  -12.6700    0.0000 O   0  0
   36.4700  -15.1200    0.0000 C   0  0
   37.1700  -16.3800    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
 10 12  1  0
  1 13  2  0
  5 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
  4 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C07825
D00697
DB01205

> <Synonyms>
Flumazenil
Flumazenil (JAN/USP/INN)
 Romazicon (TN)
Flumazenil

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Flumazenil

> <Canonical_Smiles>
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23

> <MMDid>
5044

> <Molecular_Formula>
C15H14FN3O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.1019202

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   21.9683  -18.0308    0.0000 C   0  0
   21.9683  -19.4312    0.0000 C   0  0
   20.7547  -17.3306    0.0000 C   0  0
   21.9626  -16.6363    0.0000 C   0  0
   23.3570  -18.0308    0.0000 C   0  0
   20.7547  -20.1373    0.0000 N   0  0
   23.1821  -20.1373    0.0000 O   0  0
   19.5352  -18.0308    0.0000 N   0  0
   20.7547  -15.9304    0.0000 O   0  0
   23.1761  -15.9361    0.0000 C   0  0
   24.0455  -16.8230    0.0000 C   0  0
   24.0572  -19.2445    0.0000 C   0  0
   19.5352  -19.4312    0.0000 C   0  0
   23.1761  -14.5417    0.0000 C   0  0
   18.3217  -20.1373    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  2  0
 13 15  2  0
  8 13  1  0
M  END
> <Source_Id>
C07826

> <Synonyms>
Aprobarbital

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aprobarbital

> <Canonical_Smiles>
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O

> <MMDid>
5045

> <Molecular_Formula>
C10H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.100443

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   24.5389  -15.1482    0.0000 C   0  0
   23.3435  -14.4658    0.0000 C   0  0
   24.5389  -16.5652    0.0000 C   0  0
   25.9267  -15.1423    0.0000 C   0  0
   24.5972  -13.7427    0.0000 C   0  0
   22.1189  -15.1482    0.0000 N   0  0
   23.3435  -13.0722    0.0000 O   0  0
   23.3435  -17.2649    0.0000 N   0  0
   25.7518  -17.2649    0.0000 O   0  0
   26.6208  -13.9294    0.0000 C   0  0
   26.6324  -16.3553    0.0000 C   0  0
   25.8042  -13.0256    0.0000 C   0  0
   22.1189  -16.5652    0.0000 C   0  0
   28.0144  -13.9294    0.0000 C   0  0
   20.9002  -17.2649    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  2  0
  8 13  1  0
M  END
> <Source_Id>
C07827
DB00237

> <Synonyms>
Butabarbital
Butabarbital

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Butabarbital

> <Canonical_Smiles>
CCC(C)C1(CC)C(=O)NC(=O)NC1=O

> <MMDid>
5046

> <Molecular_Formula>
C10H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.116093

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   25.7125  -18.6779    0.0000 C   0  0
   26.9172  -17.9703    0.0000 C   0  0
   25.7125  -20.0815    0.0000 C   0  0
   24.4727  -17.9937    0.0000 C   0  0
   26.9114  -19.3739    0.0000 C   0  0
   28.1278  -18.6546    0.0000 C   0  0
   26.9697  -16.5666    0.0000 C   0  0
   24.4727  -20.7833    0.0000 N   0  0
   26.9055  -20.7833    0.0000 O   0  0
   23.2678  -18.6779    0.0000 N   0  0
   24.4727  -16.5783    0.0000 O   0  0
   28.3151  -19.3739    0.0000 C   0  0
   29.3327  -17.9469    0.0000 C   0  0
   28.1044  -15.8591    0.0000 C   0  0
   23.2678  -20.0815    0.0000 C   0  0
   24.5310  -22.1870    0.0000 C   0  0
   29.3210  -16.5492    0.0000 C   0  0
   22.0572  -20.7776    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  0
 13 17  2  0
 15 18  2  0
 10 15  1  0
 14 17  1  0
M  END
> <Source_Id>
C07829
DB00849

> <Synonyms>
Mephobarbital
Methylphenobarbital

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mephobarbital

> <Canonical_Smiles>
CCC1(C(=O)NC(=O)N(C)C1=O)c2ccccc2

> <MMDid>
5047

> <Molecular_Formula>
C13H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.100443

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   29.4818  -16.1230    0.0000 C   0  0
   30.6945  -16.8285    0.0000 O   0  0
   28.2808  -16.8285    0.0000 C   0  0
   29.4877  -14.7237    0.0000 C   0  0
   31.9071  -16.1230    0.0000 C   0  0
   27.0681  -16.1230    0.0000 C   0  0
   28.2808  -14.0241    0.0000 C   0  0
   33.1197  -16.8285    0.0000 N   0  0
   31.9014  -14.7237    0.0000 O   0  0
   27.0681  -14.7237    0.0000 C   0  0
   29.4818  -17.5230    0.0000 C   0  0
   29.4818  -18.9230    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  7 10  1  0
  1 11  1  0
 11 12  3  0
M  END
> <Source_Id>
C07832
DB01031

> <Synonyms>
Ethinamate
Ethinamate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethinamate

> <Canonical_Smiles>
NC(=O)OC1(CCCCC1)C#C

> <MMDid>
5048

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   22.3890  -16.2982    0.0000 C   0  0
   21.1737  -15.6087    0.0000 C   0  0
   23.5984  -15.5971    0.0000 C   0  0
   22.3773  -17.7004    0.0000 C   0  0
   22.3773  -14.8959    0.0000 O   0  0
   19.9643  -16.3041    0.0000 C   0  0
   24.8136  -16.2924    0.0000 C   0  0
   22.3714  -19.1084    0.0000 C   0  0
   18.7491  -15.6147    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  3  0
  6  9  1  0
M  END
> <Source_Id>
C07833
D00704

> <Synonyms>
Ethchlorvynol
Ethchlorvynol (JAN/USP/INN)
 Placidyl (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethchlorvynol

> <Canonical_Smiles>
CCC(O)(\C=C\Cl)C#C

> <MMDid>
5049

> <Molecular_Formula>
C7H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.03419271

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   25.0658  -20.7879    0.0000 C   0  0
   23.8492  -20.0919    0.0000 O   0  0
   26.2708  -20.0919    0.0000 O   0  0
   25.0542  -22.1860    0.0000 C   0  0
   23.8492  -18.6940    0.0000 C   0  0
   26.2708  -18.6940    0.0000 C   0  0
   25.0658  -17.9862    0.0000 O   0  0
   22.6326  -17.9862    0.0000 C   0  0
   27.4757  -17.9804    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C07834
D00705

> <Synonyms>
Paraldehyde
Paraldehyde (USP)
 Paral (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Paraldehyde

> <Canonical_Smiles>
CC1OC(C)OC(C)O1

> <MMDid>
5050

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.6069   -0.1931    0.0000 C   0  0  2  0  0  0
   -0.5897   -1.0172    0.0000 C   0  0  2  0  0  0
    0.1000    0.2379    0.0000 O   0  0
   -1.3345    0.2103    0.0000 C   0  0  1  0  0  0
    0.1310   -1.4207    0.0000 C   0  0  1  0  0  0
   -1.3000   -1.4448    0.0000 O   0  0
    0.8276   -0.1621    0.0000 C   0  0
   -1.1483    1.0138    0.0000 C   0  0
   -2.0414   -0.2276    0.0000 O   0  0
    0.8379   -0.9897    0.0000 C   0  0  1  0  0  0
    0.1448   -2.2448    0.0000 O   0  0
    1.5414    0.2655    0.0000 O   0  0
   -0.3241    1.0379    0.0000 O   0  0
    1.5655   -1.3931    0.0000 O   0  0
    0.3759    1.4724    0.0000 P   0  0
    1.0793    1.9069    0.0000 O   0  0
    0.8069    0.7690    0.0000 O   0  0
   -0.0621    2.1724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  7 12  1  0
  8 13  1  0
 10 14  1  1
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
  7 10  1  0
M  END
> <Source_Id>
C07836

> <Synonyms>
D-glycero-D-manno-Heptose 7-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-glycero-D-manno-Heptose 7-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5051

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   21.8459  -16.2459    0.0000 C   0  0
   23.2400  -16.2459    0.0000 C   0  0
   21.4084  -14.9216    0.0000 C   0  0
   20.8425  -17.2317    0.0000 C   0  0
   23.6775  -14.9216    0.0000 N   0  0
   22.5459  -14.0931    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C07837
D00707
DB01213

> <Synonyms>
Fomepizole
 4-Methylpyrazole
Fomepizole (USAN/INN)
 Antizol (TN)
Fomepizole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Fomepizole

> <Canonical_Smiles>
Cc1cn[nH]c1

> <MMDid>
5052

> <Molecular_Formula>
C4H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
82.053098

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   55.6016  -31.6401    0.0000 C   0  0  1  0  0  0
   56.7812  -30.8869    0.0000 O   0  0
   55.6600  -33.0356    0.0000 C   0  0  2  0  0  0
   54.3578  -30.9861    0.0000 C   0  0  1  0  0  0
   58.0307  -31.5349    0.0000 C   0  0  1  0  0  0
   56.8921  -33.6896    0.0000 C   0  0  1  0  0  0
   54.4746  -33.7831    0.0000 O   0  0
   54.6440  -29.6138    0.0000 C   0  0
   53.1784  -31.7393    0.0000 O   0  0
   58.0775  -32.9364    0.0000 C   0  0  2  0  0  0
   59.2218  -30.7817    0.0000 O   0  0
   56.9505  -35.0853    0.0000 O   0  0
   56.0395  -29.6138    0.0000 O   0  0
   59.3212  -33.5904    0.0000 O   0  0
   60.3840  -30.0226    0.0000 P   0  0
   61.5577  -29.2635    0.0000 O   0  0
   61.1430  -31.1963    0.0000 O   0  0
   59.6189  -28.8547    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  6
  6 12  1  1
  8 13  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
  6 10  1  0
M  END
> <Source_Id>
C07838

> <Synonyms>
D-glycero-D-manno-Heptose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-glycero-D-manno-Heptose 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5053

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   31.4885  -15.7732    0.0000 C   0  0
   32.6877  -15.0595    0.0000 C   0  0
   31.0965  -17.1186    0.0000 C   0  0
   30.3362  -14.9835    0.0000 N   0  0
   32.6934  -13.6616    0.0000 C   0  0
   33.9043  -15.7615    0.0000 C   0  0
   29.6928  -17.1596    0.0000 N   0  0
   31.9506  -18.2300    0.0000 O   0  0
   29.2247  -15.8317    0.0000 C   0  0
   33.9043  -12.9654    0.0000 C   0  0
   35.1094  -15.0595    0.0000 C   0  0
   28.8912  -18.3060    0.0000 C   0  0
   27.8794  -15.4339    0.0000 O   0  0
   35.1151  -13.6616    0.0000 C   0  0
   27.4875  -18.3585    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
 10 14  1  0
 12 15  1  0
  7  9  1  0
 11 14  2  0
M  END
> <Source_Id>
C07839
DB00754

> <Synonyms>
Ethotoin
Ethotoin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ethotoin

> <Canonical_Smiles>
CCN1C(=O)NC(C1=O)c2ccccc2

> <MMDid>
5054

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   29.3300  -17.9900    0.0000 O   0  0
   27.9300  -17.9900    0.0000 P   0  0
   27.9300  -16.5900    0.0000 O   0  0
   26.5300  -17.9900    0.0000 O   0  0
   27.9300  -19.3900    0.0000 O   0  0
   33.1800  -15.4000    0.0000 C   0  0
   32.8300  -16.8000    0.0000 C   0  0
   32.0600  -14.6300    0.0000 N   0  0
   31.4300  -16.8000    0.0000 N   0  0
   30.9400  -15.4700    0.0000 C   0  0
   29.6100  -15.1200    0.0000 O   0  0
   34.4400  -16.1000    0.0000 C   0  0
   33.8800  -14.2100    0.0000 C   0  0
   35.2800  -14.2100    0.0000 C   0  0
   35.9800  -12.9500    0.0000 C   0  0
   35.2800  -11.7600    0.0000 C   0  0
   33.8800  -11.7600    0.0000 C   0  0
   33.1800  -12.9500    0.0000 C   0  0
   34.4400  -17.5000    0.0000 C   0  0
   35.6300  -18.2000    0.0000 C   0  0
   36.8200  -17.5000    0.0000 C   0  0
   36.8200  -16.1000    0.0000 C   0  0
   35.6300  -15.4000    0.0000 C   0  0
   30.7300  -17.9900    0.0000 C   0  0
   33.5300  -17.9900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
  9 10  1  0
  6 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 12 23  2  0
  9 24  1  0
  7 25  2  0
  1 24  1  0
M  END
> <Source_Id>
C07840
DB01320

> <Synonyms>
Fosphenytoin
Fosphenytoin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fosphenytoin

> <Canonical_Smiles>
OP(=O)(O)OCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3

> <MMDid>
5055

> <Molecular_Formula>
C16H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.066775

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   25.0227  -19.4670    0.0000 N   0  0
   26.2285  -18.7588    0.0000 C   0  0  1  0  0  0
   23.8869  -18.6416    0.0000 C   0  0
   24.5836  -20.7959    0.0000 C   0  0
   27.4345  -19.4553    0.0000 C   0  0
   26.9193  -17.5470    0.0000 C   0  0
   22.7514  -19.4670    0.0000 C   0  0
   23.8694  -17.2426    0.0000 O   0  0
   23.1844  -20.7959    0.0000 C   0  0
   28.6463  -18.7530    0.0000 N   0  0
   27.4286  -20.8545    0.0000 O   0  0
   28.3185  -17.5353    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C07841
DB01202

> <Synonyms>
Levetiracetam
Levetiracetam

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Levetiracetam

> <Canonical_Smiles>
CC[C@@H](N1CCCC1=O)C(=O)N

> <MMDid>
5056

> <Molecular_Formula>
C8H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.105528

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    8.1900  -11.3400    0.0000 C   0  0
    8.1900  -12.7400    0.0000 C   0  0
    6.9300  -10.6400    0.0000 C   0  0
    9.5200  -11.3400    0.0000 C   0  0
    8.1900   -9.9400    0.0000 C   0  0
    6.9300  -13.4400    0.0000 N   0  0
    9.3800  -13.4400    0.0000 O   0  0
    5.7400  -11.3400    0.0000 N   0  0
    7.0000   -9.2400    0.0000 O   0  0
   10.2200  -10.1500    0.0000 C   0  0
   10.5700  -12.3200    0.0000 C   0  0
    9.3800   -9.2400    0.0000 C   0  0
    5.7400  -12.7400    0.0000 C   0  0
    7.0000  -14.8400    0.0000 C   0  0
    9.3800   -7.8400    0.0000 C   0  0
    4.5500  -13.4400    0.0000 O   0  0
   10.8500   -8.8900    0.0000 C   0  0
   11.2700   -7.5600    0.0000 C   0  0
   12.6700   -7.2800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
 12 15  2  0
 13 16  2  0
  8 13  1  0
 10 17  3  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C07844
DB00474

> <Synonyms>
Methohexital
Methohexital

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methohexital

> <Canonical_Smiles>
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O

> <MMDid>
5057

> <Molecular_Formula>
C14H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.131743

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   24.6725  -18.5834    0.0000 C   0  0
   24.6725  -19.9889    0.0000 C   0  0
   23.4653  -17.8894    0.0000 C   0  0
   26.0662  -18.5834    0.0000 C   0  0
   24.6666  -17.1896    0.0000 C   0  0
   23.4653  -20.6944    0.0000 N   0  0
   25.8737  -20.6944    0.0000 O   0  0
   22.2465  -18.5834    0.0000 N   0  0
   23.4477  -16.4840    0.0000 O   0  0
   26.7544  -17.3763    0.0000 C   0  0
   25.8737  -16.4957    0.0000 C   0  0
   22.2465  -19.9889    0.0000 C   0  0
   28.1483  -17.3763    0.0000 C   0  0
   25.8737  -15.0960    0.0000 C   0  0
   21.0276  -20.6887    0.0000 S   0  0
   28.8423  -16.1631    0.0000 C   0  0
   26.7805  -19.8128    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
 13 16  1  0
  8 12  1  0
  4 17  1  0
M  END
> <Source_Id>
C07846
DB01154

> <Synonyms>
Thiamylal
 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid
Thiamylal

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Thiamylal

> <Canonical_Smiles>
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O

> <MMDid>
5058

> <Molecular_Formula>
C12H18N2O2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.108899

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   26.6700  -18.2000    0.0000 C   0  0
   26.6700  -19.6000    0.0000 C   0  0
   27.9300  -20.3000    0.0000 C   0  0
   29.1200  -19.6000    0.0000 C   0  0
   29.1200  -18.2000    0.0000 C   0  0
   27.9300  -17.5000    0.0000 C   0  0
   30.3800  -20.3000    0.0000 O   0  0
   31.5700  -19.6000    0.0000 C   0  0
   31.5700  -18.2000    0.0000 C   0  0
   30.3800  -17.5000    0.0000 C   0  0
   32.7600  -20.3000    0.0000 C   0  0
   34.0200  -19.6000    0.0000 C   0  0
   34.0200  -18.2000    0.0000 C   0  0
   32.7600  -17.5000    0.0000 C   0  0
   30.3800  -16.1000    0.0000 C   0  0
   31.5700  -15.4000    0.0000 O   0  0
   29.1200  -15.4000    0.0000 O   0  0
   32.7600  -16.0300    0.0000 C   0  0
   33.9500  -15.4000    0.0000 C   0  0
   35.1400  -16.1000    0.0000 N   0  3
   36.3300  -15.4000    0.0000 C   0  0
   35.1400  -17.5000    0.0000 C   0  0
   37.5200  -16.1000    0.0000 C   0  0
   35.1400  -14.6300    0.0000 C   0  0
   36.3300  -14.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
C07849
DB00940

> <Synonyms>
Methantheline
Methantheline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Methantheline

> <Canonical_Smiles>
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13

> <MMDid>
5059

> <Molecular_Formula>
C21H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
340.191818

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   18.9728  -18.6961    0.0000 C   0  0
   18.9728  -20.0966    0.0000 C   0  0
   20.1856  -20.7968    0.0000 N   0  0
   21.3986  -20.0966    0.0000 C   0  0
   21.3986  -18.6961    0.0000 N   0  0
   20.1856  -17.9958    0.0000 C   0  0
   22.6365  -20.7968    0.0000 C   0  0
   23.8494  -20.0966    0.0000 O   0  0
   25.0622  -20.7968    0.0000 C   0  0
   26.2751  -20.0966    0.0000 C   0  0
   27.4880  -20.7968    0.0000 C   0  0
   26.2751  -18.6962    0.0000 C   0  0
   27.4731  -18.0044    0.0000 C   0  0
   27.4730  -16.6039    0.0000 C   0  0
   26.2601  -15.9038    0.0000 C   0  0
   25.0620  -16.5955    0.0000 C   0  0
   25.0621  -17.9960    0.0000 C   0  0
   27.4880  -22.1970    0.0000 C   0  0
   28.7008  -22.8972    0.0000 C   0  0
   29.9137  -22.1970    0.0000 C   0  0
   29.9136  -20.7968    0.0000 C   0  0
   28.7008  -20.0966    0.0000 C   0  0
   27.4880  -19.3963    0.0000 O   0  0
   25.0622  -22.1973    0.0000 O   0  0
   20.1856  -22.1971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11 22  1  0
 10 23  1  0
  9 24  2  0
  3 25  1  0
M  END
> <Source_Id>
C07851
DB00383

> <Synonyms>
Oxyphencyclimine
Oxyphencyclimine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxyphencyclimine

> <Canonical_Smiles>
CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3

> <MMDid>
5060

> <Molecular_Formula>
C20H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.209993

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   19.9431  -20.7679    0.0000 C   0  0
   19.9431  -22.1664    0.0000 N   0  0
   21.1542  -22.8657    0.0000 C   0  0
   22.3655  -22.1664    0.0000 C   0  0
   22.3655  -20.7679    0.0000 C   0  0
   21.1542  -20.0687    0.0000 C   0  0
   23.6017  -20.0687    0.0000 O   0  0
   24.8130  -20.7679    0.0000 C   0  0
   26.0241  -20.0687    0.0000 C   0  0
   27.2352  -20.7679    0.0000 C   0  0
   28.4464  -20.0687    0.0000 C   0  0
   29.6575  -20.7679    0.0000 C   0  0
   26.0241  -18.6702    0.0000 C   0  0
   27.2373  -17.9697    0.0000 C   0  0
   27.2373  -16.5712    0.0000 C   0  0
   26.0261  -15.8719    0.0000 C   0  0
   24.8130  -16.5724    0.0000 C   0  0
   24.8130  -17.9709    0.0000 C   0  0
   27.2352  -22.1664    0.0000 C   0  0
   28.4464  -22.8657    0.0000 C   0  0
   29.6575  -22.1664    0.0000 C   0  0
   27.2352  -19.3694    0.0000 O   0  0
   28.4464  -18.6702    0.0000 C   0  0
   29.6782  -19.3816    0.0000 C   0  0
   30.8831  -18.6861    0.0000 C   0  0
   24.8130  -22.1662    0.0000 O   0  0
   18.7320  -22.8657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8 26  2  0
  2 27  1  0
M  END
> <Source_Id>
C07852

> <Synonyms>
Propiverine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propiverine

> <Canonical_Smiles>
CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3

> <MMDid>
5061

> <Molecular_Formula>
C23H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.214744

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   25.1782  -21.1877    0.0000 C   0  0
   26.4080  -21.8902    0.0000 C   0  0
   25.1766  -19.7764    0.0000 C   0  0
   23.9661  -21.9006    0.0000 C   0  0
   27.6280  -21.1795    0.0000 C   0  0
   26.4096  -23.3013    0.0000 C   0  0
   26.3995  -19.0707    0.0000 C   0  0
   23.9497  -19.0788    0.0000 C   0  0
   22.7514  -21.1892    0.0000 O   0  0
   23.9729  -23.3088    0.0000 O   0  0
   28.8498  -21.8798    0.0000 C   0  0
   27.6365  -23.9990    0.0000 C   0  0
   26.3899  -17.6573    0.0000 C   0  0
   23.9481  -17.6676    0.0000 C   0  0
   21.5422  -21.9071    0.0000 C   0  0
   28.8565  -23.2882    0.0000 C   0  0
   25.1681  -16.9569    0.0000 C   0  0
   20.2820  -21.1752    0.0000 C   0  0
   21.5335  -23.3579    0.0000 C   0  0
   19.0208  -21.8964    0.0000 C   0  0
   20.6944  -22.4952    0.0000 C   0  0
   20.2774  -24.0764    0.0000 N   0  3
   19.0221  -23.3415    0.0000 C   0  0
   19.8500  -22.6845    0.0000 C   0  0
   26.3906  -20.4877    0.0000 O   0  0
   20.2774  -25.4764    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 12 16  2  0
 14 17  1  0
 22 23  1  0
 22 24  1  0
  1 25  1  0
 22 26  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
C07853
DB00771

> <Synonyms>
Clidinium
Clidinium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clidinium

> <Canonical_Smiles>
C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
5062

> <Molecular_Formula>
C22H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
352.191818

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   11.1300  -18.6900    0.0000 C   0  0
   12.3424  -17.9900    0.0000 C   0  0
   13.5549  -18.6900    0.0000 N   0  3
   14.7673  -17.9900    0.0000 C   0  0
   15.9797  -18.6900    0.0000 C   0  0
   17.1922  -17.9900    0.0000 C   0  0
   18.4046  -18.6900    0.0000 C   0  0
   19.6170  -17.9900    0.0000 C   0  0
   20.8295  -18.6900    0.0000 C   0  0
   18.4046  -20.0900    0.0000 C   0  0
   19.6170  -20.7900    0.0000 C   0  0
   20.8295  -20.0900    0.0000 C   0  0
   17.1922  -16.5903    0.0000 C   0  0
   18.4254  -15.8780    0.0000 C   0  0
   18.4252  -14.4780    0.0000 C   0  0
   17.2126  -13.7782    0.0000 C   0  0
   15.9794  -14.4905    0.0000 C   0  0
   15.9796  -15.8905    0.0000 C   0  0
   18.4046  -17.2900    0.0000 O   0  0
   13.5549  -20.0900    0.0000 C   0  0
   12.3614  -20.7793    0.0000 C   0  0
   13.5549  -17.2900    0.0000 C   0  0
   12.5649  -16.3001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  6 19  1  0
  3 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C07861
DB00505

> <Synonyms>
Tridihexethyl
Tridihexethyl

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tridihexethyl

> <Canonical_Smiles>
CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2

> <MMDid>
5063

> <Molecular_Formula>
C21H36NO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
318.280238

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   26.6000  -20.0900    0.0000 C   0  0
   27.7900  -20.7900    0.0000 C   0  0
   26.6000  -18.6900    0.0000 C   0  0
   25.4100  -20.7900    0.0000 C   0  0
   27.7900  -22.1900    0.0000 C   0  0
   29.0500  -20.0900    0.0000 C   0  0
   25.4100  -17.9900    0.0000 C   0  0
   27.7900  -17.9900    0.0000 C   0  0
   24.1500  -20.0900    0.0000 C   0  0
   29.0500  -22.8900    0.0000 C   0  0
   30.2400  -20.7900    0.0000 C   0  0
   25.4100  -16.5900    0.0000 C   0  0
   27.7900  -16.5900    0.0000 C   0  0
   22.9600  -20.7900    0.0000 N   0  3
   30.2400  -22.1900    0.0000 C   0  0
   26.6000  -15.8900    0.0000 C   0  0
   21.7700  -20.0900    0.0000 C   0  0
   22.9600  -22.1900    0.0000 C   0  0
   20.5800  -20.7900    0.0000 C   0  0
   21.7476  -22.8900    0.0000 C   0  0
   22.9600  -19.3900    0.0000 C   0  0
   21.9701  -18.4001    0.0000 C   0  0
   27.8124  -19.3900    0.0000 O   0  0
   19.3200  -18.8300    0.0000 I   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 17 19  1  0
 11 15  2  0
 13 16  1  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
  1 23  1  0
M  CHG  2  14   1  24  -1
M  END
> <Source_Id>
C07862

> <Synonyms>
Tridihexethyl iodide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tridihexethyl iodide

> <Canonical_Smiles>
[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2

> <MMDid>
5064

> <Molecular_Formula>
C21H36INO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.184157

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   34.8185  -21.0948    0.0000 C   0  0
   34.1104  -22.3061    0.0000 C   0  0
   33.8707  -20.0535    0.0000 N   0  0
   36.2169  -21.0365    0.0000 C   0  0
   32.6012  -22.0135    0.0000 N   0  0
   34.8068  -23.5232    0.0000 C   0  0
   32.5949  -20.6151    0.0000 C   0  0
   36.9074  -22.3178    0.0000 C   0  0
   36.2052  -23.5290    0.0000 C   0  0
   31.3837  -19.9187    0.0000 S   0  0
   30.1727  -20.6209    0.0000 C   0  0
   31.3837  -18.5203    0.0000 O   0  0
   28.9614  -19.9187    0.0000 C   0  0
   27.7502  -20.6209    0.0000 C   0  0
   28.9614  -18.5203    0.0000 N   0  0
   26.5331  -19.9187    0.0000 C   0  0
   27.7502  -22.0195    0.0000 C   0  0
   27.7502  -17.8182    0.0000 C   0  0
   26.5331  -18.5203    0.0000 C   0  0
   25.3218  -20.6209    0.0000 O   0  0
   24.1106  -19.9187    0.0000 C   0  0
   22.8994  -20.6151    0.0000 C   0  0
   21.6883  -19.9130    0.0000 C   0  0
   20.4771  -20.6092    0.0000 O   0  0
   19.2659  -19.9070    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  7  2  0
  8  9  2  0
 18 19  1  0
M  END
> <Source_Id>
C07864
HMDB05026
DB01129

> <Synonyms>
Rabeprazole
Rabeprazole
Rabeprazole

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Rabeprazole

> <Canonical_Smiles>
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C

> <MMDid>
5065

> <Molecular_Formula>
C18H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.130363

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   34.0858  -22.3178    0.0000 C   0  0
   34.7938  -21.1067    0.0000 C   0  0
   32.5768  -22.0253    0.0000 N   0  0
   34.7821  -23.5348    0.0000 C   0  0
   33.8459  -20.0653    0.0000 N   0  5
   36.1920  -21.1184    0.0000 C   0  0
   32.5705  -20.6271    0.0000 C   0  0
   36.1803  -23.5405    0.0000 C   0  0
   36.8824  -22.3295    0.0000 C   0  0
   31.3595  -19.9308    0.0000 S   0  0
   30.1484  -20.6328    0.0000 C   0  0
   31.3595  -18.5326    0.0000 O   0  0
   28.9374  -19.9308    0.0000 C   0  0
   27.7263  -20.6328    0.0000 C   0  0
   28.9374  -18.5326    0.0000 N   0  0
   26.5095  -19.9308    0.0000 C   0  0
   27.7263  -22.0312    0.0000 C   0  0
   27.7263  -17.8305    0.0000 C   0  0
   26.5095  -18.5326    0.0000 C   0  0
   25.2984  -20.6328    0.0000 O   0  0
   24.0874  -19.9308    0.0000 C   0  0
   22.8705  -20.6271    0.0000 C   0  0
   21.6652  -19.9250    0.0000 C   0  0
   20.4484  -20.6211    0.0000 O   0  0
   19.2373  -19.9191    0.0000 C   0  0
   35.4548  -18.4272    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  7  1  0
  8  9  2  0
 18 19  1  0
M  CHG  2   5  -1  26   1
M  END
> <Source_Id>
C07865
D00724

> <Synonyms>
Rabeprazole sodium
Sodium rabeprazole (JAN)
 Rabeprazole sodium (USAN)
 Aciphex (TN)
 Pariet (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Rabeprazole sodium

> <Canonical_Smiles>
[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C

> <MMDid>
5066

> <Molecular_Formula>
C18H20N3NaO3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.112308

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
   18.1629  -16.4120    0.0000 O   0  0
   17.1388  -15.7976    0.0000 C   0  0
   19.5966  -16.4120    0.0000 C   0  0
   20.2793  -15.2514    0.0000 C   0  0
   20.2793  -17.6409    0.0000 O   0  0
   21.6448  -15.1831    0.0000 C   0  0
   21.9178  -13.8177    0.0000 C   0  0
   20.7572  -13.1350    0.0000 N   0  0
   19.7331  -14.0225    0.0000 C   0  0
   22.5323  -16.0707    0.0000 C   0  0
   23.8977  -15.6610    0.0000 C   0  0
   24.1708  -14.3639    0.0000 C   0  0
   23.1467  -13.4080    0.0000 C   0  0
   15.0224  -15.1831    0.0000 C   0  0
   15.5686  -12.5888    0.0000 N   0  0
   14.2031  -15.7976    0.0000 C   0  0
   16.2513  -15.1831    0.0000 C   0  0
   15.5686  -13.9542    0.0000 C   0  0
   14.3397  -11.9061    0.0000 C   0  0
   13.1790  -13.9542    0.0000 C   0  0
   14.3397  -14.6369    0.0000 C   0  0
   16.7292  -14.6369    0.0000 C   0  0
   13.1790  -12.5888    0.0000 C   0  0
   11.9501  -11.9061    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  2  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  2  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 17  2  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  2  0
 20 21  1  0
 20 23  1  0
  2 22  1  0
M  END
> <Source_Id>
C07866

> <Synonyms>
Dolasetron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolasetron

> <Canonical_Smiles>
O=C(OC1CC2CC3CC(C1)N2CC3=O)c4c[nH]c5ccccc45

> <MMDid>
5067

> <Molecular_Formula>
C19H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.147393

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   29.6159  -16.8048    0.0000 C   0  0
   29.6159  -15.4045    0.0000 C   0  0
   28.4256  -17.5050    0.0000 C   0  0
   30.8762  -17.5050    0.0000 C   0  0
   28.4256  -14.7044    0.0000 C   0  0
   30.8762  -14.7044    0.0000 O   0  0
   27.2355  -16.8048    0.0000 C   0  0
   32.0666  -16.8048    0.0000 N   0  0
   30.8762  -18.9053    0.0000 O   0  0
   27.2355  -15.4045    0.0000 C   0  0
   32.0666  -15.4045    0.0000 C   0  0
   26.0452  -17.5050    0.0000 Cl  0  0
   33.3268  -17.5050    0.0000 C   0  0
   26.0452  -14.7044    0.0000 N   0  0
   34.5171  -16.8048    0.0000 C   0  0
   35.7074  -17.5050    0.0000 N   0  0
   36.9677  -16.8048    0.0000 C   0  0
   35.7074  -18.9053    0.0000 C   0  0
   38.1579  -17.5050    0.0000 C   0  0
   36.9677  -19.6054    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  7 10  2  0
M  END
> <Source_Id>
C07868
DB01233

> <Synonyms>
Metoclopramide
Metoclopramide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Metoclopramide

> <Canonical_Smiles>
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC

> <MMDid>
5068

> <Molecular_Formula>
C14H22ClN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.14005471

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.4207   -0.0310    0.0000 C   0  0
    0.3069   -0.4448    0.0000 C   0  0
   -0.4241    0.7931    0.0000 C   0  0
   -1.1310   -0.4448    0.0000 C   0  0
    1.0138   -0.0345    0.0000 O   0  0
    0.3069   -1.2759    0.0000 C   0  0
    0.2966    1.2069    0.0000 O   0  0
   -1.1379    1.2034    0.0000 O   0  0
   -1.1310   -1.2759    0.0000 C   0  0
    1.0138    0.7931    0.0000 Bi  0  0
   -0.4207   -1.6965    0.0000 C   0  0
    1.7276    1.2069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
  7 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C07870

> <Synonyms>
Bismuth subsalicylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bismuth subsalicylate

> <Canonical_Smiles>
O[Bi]1OC(=O)c2ccccc2O1

> <MMDid>
5069

> <Molecular_Formula>
C7H5BiO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.999168

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   35.7762  -22.3372    0.0000 C   0  0
   34.6173  -23.0126    0.0000 C   0  0
   36.9352  -23.0185    0.0000 C   0  0
   35.7822  -20.9975    0.0000 C   0  0
   34.2795  -21.5158    0.0000 C   0  0
   34.6173  -24.3522    0.0000 C   0  0
   33.4584  -22.3372    0.0000 C   0  0
   36.9294  -24.3522    0.0000 C   0  0
   38.1000  -22.3372    0.0000 C   0  0
   36.9411  -20.3279    0.0000 C   0  0
   32.7538  -20.6947    0.0000 N   0  0
   33.4584  -25.0219    0.0000 C   0  0
   32.2995  -23.0126    0.0000 C   0  0
   38.0941  -25.0219    0.0000 C   0  0
   39.2530  -23.0185    0.0000 C   0  0
   36.9411  -18.9884    0.0000 N   0  0
   32.2995  -24.3522    0.0000 C   0  0
   39.2530  -24.3579    0.0000 C   0  0
   38.1058  -18.3302    0.0000 C   0  0
   35.7822  -18.3302    0.0000 C   0  0
   38.1058  -16.9850    0.0000 C   0  0
   35.7822  -16.9850    0.0000 C   0  0
   36.9411  -16.3094    0.0000 C   0  0
   38.1535  -15.6094    0.0000 C   0  0
   35.7287  -15.6094    0.0000 C   0  0
   35.7286  -14.2103    0.0000 C   0  0
   34.5162  -13.5103    0.0000 C   0  0
   33.3038  -14.2103    0.0000 C   0  0
   33.3038  -15.6094    0.0000 C   0  0
   34.5162  -16.3094    0.0000 C   0  0
   39.3636  -16.3080    0.0000 O   0  0
   38.1535  -14.2100    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  3  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 13 17  2  0
 15 18  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 24 31  1  0
 24 32  2  0
M  END
> <Source_Id>
C07871
D03809
DB01501

> <Synonyms>
Difenoxin
Difenoxin (USAN/INN)
Difenoxin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Difenoxin

> <Canonical_Smiles>
OC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4

> <MMDid>
5070

> <Molecular_Formula>
C28H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.215078

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   25.9501  -19.4170    0.0000 C   0  0
   25.9501  -20.7876    0.0000 C   0  0
   27.1369  -21.4728    0.0000 C   0  0
   28.3239  -20.7876    0.0000 C   0  0
   28.3239  -19.4170    0.0000 C   0  0
   27.1369  -18.7318    0.0000 C   0  0
   30.6976  -20.7876    0.0000 C   0  0
   30.6976  -19.4170    0.0000 C   0  0
   29.5108  -18.7318    0.0000 C   0  0
   31.8846  -21.4728    0.0000 C   0  0
   33.0714  -20.7876    0.0000 C   0  0
   33.0714  -19.4170    0.0000 C   0  0
   31.8846  -18.7318    0.0000 C   0  0
   29.5108  -17.3613    0.0000 C   0  0
   30.6976  -16.6760    0.0000 C   0  0
   28.3239  -18.0465    0.0000 C   0  0
   27.1369  -17.3613    0.0000 N   0  0
   30.6976  -15.3055    0.0000 N   0  0
   31.8700  -14.6286    0.0000 C   0  0
   31.8699  -13.2581    0.0000 C   0  0
   30.6829  -12.5729    0.0000 C   0  0
   29.5106  -13.2498    0.0000 C   0  0
   29.5107  -14.6203    0.0000 C   0  0
   30.6828  -11.1940    0.0000 C   0  0
   29.4925  -10.5069    0.0000 O   0  0
   31.8663  -10.5106    0.0000 O   0  0
   28.4681  -11.3394    0.0000 C   0  0
   28.4681   -9.9689    0.0000 C   0  0
   27.2812   -9.2837    0.0000 C   0  0
   26.0944   -9.9689    0.0000 C   0  0
   26.0944  -11.3394    0.0000 C   0  0
   27.2812  -12.0247    0.0000 C   0  0
   33.0350  -11.1855    0.0000 C   0  0
   34.1981  -10.5139    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 15 14  1  0
  9 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 26 33  1  0
 33 34  1  0
M  END
> <Source_Id>
C07872
D07861
DB01081

> <Synonyms>
Diphenoxylate
Diphenoxylate (INN)
Diphenoxylate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diphenoxylate

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4

> <MMDid>
5071

> <Molecular_Formula>
C30H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.246378

$$$$

  SciTegic01210910582D

 28 27  0  0  0  0            999 V2000
   30.6882  -15.4993    0.0000 C   0  0
   31.8936  -16.1921    0.0000 C   0  0
   29.4829  -16.1921    0.0000 C   0  0
   30.6882  -14.1075    0.0000 S   0  0
   33.0930  -15.4993    0.0000 O   0  0
   31.8936  -17.5837    0.0000 O   0  0
   28.2776  -15.4993    0.0000 C   0  0
   30.6883  -12.5528    0.0000 O   0  0
   29.2791  -14.1659    0.0000 O   0  0
   32.1614  -14.1602    0.0000 O   0  0
   34.2926  -16.1921    0.0000 C   0  0
   27.0722  -16.1921    0.0000 O   0  0
   28.2776  -14.1075    0.0000 O   0  0
   35.4979  -15.4993    0.0000 C   0  0
   25.8728  -15.4993    0.0000 C   0  0
   36.7033  -16.1921    0.0000 C   0  0
   35.4979  -14.1075    0.0000 C   0  0
   24.6675  -16.1921    0.0000 C   0  0
   37.9086  -15.4993    0.0000 C   0  0
   36.7033  -13.4088    0.0000 C   0  0
   23.4621  -15.4993    0.0000 C   0  0
   24.6675  -17.5837    0.0000 C   0  0
   39.1139  -16.1921    0.0000 C   0  0
   22.2626  -16.1921    0.0000 C   0  0
   23.4621  -18.2767    0.0000 C   0  0
   40.3191  -15.4993    0.0000 C   0  0
   21.0515  -15.4993    0.0000 C   0  0
   19.8461  -16.1921    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  4 10  2  0
  5 11  1  0
  7 12  1  0
  7 13  2  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  1  0
M  END
> <Source_Id>
C07874

> <Synonyms>
1,4-Bis(2-ethylhexyl) sulfosuccinate
 Docusate hydrogen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Bis(2-ethylhexyl) sulfosuccinate

> <Canonical_Smiles>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

> <MMDid>
5072

> <Molecular_Formula>
C20H38O7S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.233826

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   20.3704  -11.5675    0.0000 C   0  0
   19.1566  -12.2561    0.0000 C   0  0
   20.3704  -10.1614    0.0000 C   0  0
   21.5899  -12.2618    0.0000 C   0  0
   17.9547  -11.5618    0.0000 O   0  0
   19.1566  -13.6565    0.0000 O   0  0
   21.5899   -9.4612    0.0000 C   0  0
   22.8035  -11.5675    0.0000 C   0  0
   16.7409  -12.2561    0.0000 C   0  0
   22.8035  -10.1614    0.0000 C   0  0
   15.5273  -11.5618    0.0000 C   0  0
   24.0113   -9.4495    0.0000 N   0  0
   14.3137  -12.2561    0.0000 C   0  0
   13.0999  -11.5618    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  8 10  1  0
M  END
> <Source_Id>
C07875
D00730

> <Synonyms>
Butamben
Butamben (USP)
 Butesin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Butamben

> <Canonical_Smiles>
CCCCOC(=O)c1ccc(N)cc1

> <MMDid>
5073

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   25.4973  -19.0400    0.0000 Mg  0  0
   24.0714  -19.0400    0.0000 O   0  0
   27.2914  -19.0400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C07876

> <Synonyms>
Magnesium hydroxide
 Magnesia, [Milk of]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium hydroxide

> <Canonical_Smiles>
O[Mg]O

> <MMDid>
5074

> <Molecular_Formula>
H2MgO2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.909948

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   24.7249  -15.5982    0.0000 C   0  0
   24.7249  -14.1907    0.0000 C   0  0
   25.9339  -16.2990    0.0000 C   0  0
   23.5160  -16.2990    0.0000 C   0  0
   23.5160  -13.4899    0.0000 C   0  0
   25.9339  -13.4899    0.0000 Cl  0  0
   27.1486  -15.6041    0.0000 O   0  0
   25.9280  -17.7007    0.0000 O   0  0
   22.3013  -15.5982    0.0000 C   0  0
   22.3013  -14.1907    0.0000 C   0  0
   28.3635  -16.3050    0.0000 C   0  0
   21.0806  -13.4956    0.0000 N   0  0
   29.5782  -15.6099    0.0000 C   0  0
   30.7929  -16.3107    0.0000 N   0  0
   31.9961  -15.6216    0.0000 C   0  0
   30.7929  -17.7067    0.0000 C   0  0
   33.2108  -16.3167    0.0000 C   0  0
   31.9961  -18.4190    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  9 10  2  0
M  END
> <Source_Id>
C07877
D07678
DB01161

> <Synonyms>
Chloroprocaine
Chloroprocaine (INN)
Chloroprocaine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Chloroprocaine

> <Canonical_Smiles>
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl

> <MMDid>
5075

> <Molecular_Formula>
C13H19ClN2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.11350571

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   22.7901  -15.3180    0.0000 C   0  0
   22.7901  -16.7282    0.0000 C   0  0
   24.0113  -17.4333    0.0000 C   0  0
   25.2326  -16.7282    0.0000 C   0  0
   25.2326  -15.3180    0.0000 C   0  0
   24.0113  -14.6130    0.0000 C   0  0
   26.4538  -17.4333    0.0000 N   0  0
   27.6750  -16.7282    0.0000 C   0  0
   27.6750  -15.3180    0.0000 C   0  0
   26.4538  -14.6130    0.0000 C   0  0
   28.8813  -17.4247    0.0000 O   0  0
   26.4538  -13.2028    0.0000 C   0  0
   27.6772  -12.4965    0.0000 N   0  0
   28.8823  -13.1925    0.0000 C   0  0
   30.0778  -12.5023    0.0000 C   0  0
   31.2779  -13.1955    0.0000 N   0  0
   25.2347  -12.4989    0.0000 O   0  0
   32.4759  -12.5039    0.0000 C   0  0
   31.2779  -14.6127    0.0000 C   0  0
   32.4790  -15.3064    0.0000 C   0  0
   33.6748  -13.1962    0.0000 C   0  0
   30.0783  -16.7337    0.0000 C   0  0
   31.2777  -17.4263    0.0000 C   0  0
   32.4759  -16.7345    0.0000 C   0  0
   33.6747  -17.4267    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C07879
DB00527

> <Synonyms>
Dibucaine
Dibucaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dibucaine

> <Canonical_Smiles>
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

> <MMDid>
5076

> <Molecular_Formula>
C20H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.225977

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   19.5368  -20.4392    0.0000 C   0  0
   19.5368  -21.8128    0.0000 C   0  0  2  0  0  0
   20.7264  -22.4996    0.0000 C   0  0
   21.9161  -21.8128    0.0000 C   0  0  2  0  0  0
   21.9161  -20.4392    0.0000 C   0  0  2  0  0  0
   20.7264  -19.7523    0.0000 C   0  0
   23.1056  -22.4996    0.0000 C   0  0
   24.2952  -21.8128    0.0000 C   0  0  1  0  0  0
   24.2952  -20.4392    0.0000 C   0  0  2  0  0  0
   23.1056  -19.7523    0.0000 C   0  0  2  0  0  0
   25.4848  -19.7523    0.0000 C   0  0  1  0  0  0
   25.4848  -18.3787    0.0000 C   0  0  2  0  0  0
   24.2952  -17.6919    0.0000 C   0  0
   23.1056  -18.3787    0.0000 C   0  0
   27.8640  -19.7523    0.0000 C   0  0
   27.8640  -18.3787    0.0000 C   0  0
   26.6744  -17.6919    0.0000 C   0  0  2  0  0  0
   21.9161  -19.0655    0.0000 C   0  0
   25.4702  -22.4913    0.0000 O   0  0
   25.4848  -17.0051    0.0000 C   0  0
   26.6744  -16.3183    0.0000 C   0  0  2  0  0  0
   18.3473  -22.4996    0.0000 O   0  0
   25.4888  -15.6337    0.0000 C   0  0
   27.8680  -15.6292    0.0000 C   0  0
   29.0429  -16.3077    0.0000 C   0  0
   30.2069  -15.6357    0.0000 C   0  0
   31.3763  -16.3110    0.0000 O   0  0
   30.2071  -14.2580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
  8 19  1  1
 12 20  1  1
 17 21  1  1
  2 22  1  6
 21 23  1  6
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C07880
LMST04010033
DB01586

> <Synonyms>
Ursodiol
 Ursodeoxycholic acid
LMST04010033
Ursodeoxycholic acid

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Ursodiol

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5077

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   30.7419  -15.4354    0.0000 C   0  0
   30.7419  -16.8404    0.0000 C   0  0
   29.5293  -14.7300    0.0000 C   0  0
   31.9487  -14.7300    0.0000 C   0  0
   29.5293  -17.5342    0.0000 C   0  0
   28.3108  -15.4354    0.0000 C   0  0
   33.1496  -15.4295    0.0000 C   0  0
   31.9370  -13.3308    0.0000 O   0  0
   28.3108  -16.8404    0.0000 C   0  0
   34.3624  -14.7241    0.0000 C   0  0
   27.0980  -17.5342    0.0000 O   0  0
   35.5750  -15.4237    0.0000 N   0  0
   25.8912  -16.8404    0.0000 C   0  0
   35.5692  -16.8230    0.0000 C   0  0
   36.7935  -14.7241    0.0000 C   0  0
   24.6786  -17.5342    0.0000 C   0  0
   36.7818  -17.5283    0.0000 C   0  0
   38.0062  -15.4354    0.0000 C   0  0
   23.4717  -16.8404    0.0000 C   0  0
   38.0003  -16.8346    0.0000 C   0  0
   22.2591  -17.5342    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
  6  9  2  0
 18 20  1  0
M  END
> <Source_Id>
C07881
D07881
DB00645

> <Synonyms>
Dyclonine
Dyclonine (INN)
Dyclonine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dyclonine

> <Canonical_Smiles>
CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2

> <MMDid>
5078

> <Molecular_Formula>
C18H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.204179

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   27.6500  -14.2800    0.0000 C   0  0
   26.3900  -13.5800    0.0000 C   0  0
   27.6500  -15.6800    0.0000 C   0  0
   28.8400  -13.5800    0.0000 C   0  0
   25.2000  -14.2800    0.0000 C   0  0
   26.3900  -16.3800    0.0000 C   0  0
   30.0300  -14.2800    0.0000 C   0  0  2  0  0  0
   25.2000  -15.6800    0.0000 C   0  0
   31.2200  -13.5800    0.0000 C   0  0
   30.0300  -15.6800    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  1  6
  6  8  1  0
M  END
> <Source_Id>
C07884
DB00182
DB01576

> <Synonyms>
Dextroamphetamine
Amphetamine
Dextroamphetamine

> <Source>
KEGG_Compound
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dextroamphetamine

> <Canonical_Smiles>
C[C@H](N)Cc1ccccc1

> <MMDid>
5079

> <Molecular_Formula>
C9H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.104799

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -1.2069    0.2138    0.0000 C   0  0
   -1.2103   -0.6103    0.0000 C   0  0
   -0.4897    0.6241    0.0000 C   0  0
   -1.9172    0.6276    0.0000 N   0  0
   -0.4966   -1.0276    0.0000 C   0  0
   -1.9172   -1.0241    0.0000 N   0  0
    0.2241    0.2069    0.0000 C   0  0
   -0.4862    1.4483    0.0000 Br  0  0
   -2.6345    0.2138    0.0000 C   0  0
    0.2207   -0.6172    0.0000 C   0  0
   -2.6345   -0.6103    0.0000 C   0  0
    0.9379    0.6172    0.0000 N   0  0
    1.6517    0.2034    0.0000 C   0  0
    2.3207    0.6897    0.0000 N   0  0
    1.9103   -0.5828    0.0000 N   0  0
    2.9897    0.2034    0.0000 C   0  0
    2.7345   -0.5828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
  7 10  1  0
  9 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C07886
D07540
DB00484

> <Synonyms>
Brimonidine
Brimonidine (INN)
Brimonidine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Brimonidine

> <Canonical_Smiles>
Brc1c(NC2=NCCN2)ccc3nccnc13

> <MMDid>
5080

> <Molecular_Formula>
C11H10BrN5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.0119576

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   27.4898  -18.9000    0.0000 C   0  0  2  0  0  0
   27.5424  -20.2983    0.0000 N   0  0
   26.3480  -18.1892    0.0000 C   0  0
   28.7717  -18.2009    0.0000 C   0  0
   28.7541  -21.0031    0.0000 C   0  0
   26.3247  -20.9857    0.0000 C   0  0
   25.1361  -18.8826    0.0000 N   0  0
   26.2897  -16.7852    0.0000 O   0  0
   29.9775  -18.9117    0.0000 C   0  0
   29.9717  -20.3157    0.0000 C   0  0
   25.1245  -20.2866    0.0000 C   0  0
   23.9244  -18.1718    0.0000 C   0  0
   23.9127  -20.9798    0.0000 C   0  0
   22.7067  -18.8650    0.0000 C   0  0
   23.9360  -16.7676    0.0000 C   0  0
   23.9127  -22.3723    0.0000 C   0  0
   21.5008  -18.1542    0.0000 C   0  0
   22.7067  -20.2574    0.0000 C   0  0
   22.7241  -16.0628    0.0000 C   0  0
   24.9205  -15.7598    0.0000 C   0  0
   21.5008  -16.7560    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
  9 10  1  0
 19 21  2  0
M  END
> <Source_Id>
C07887
DB01002

> <Synonyms>
L-(-)-1-Butyl-2',6'-pipecoloxylidide
 Levobupivacaine
Levobupivacaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-(-)-1-Butyl-2',6'-pipecoloxylidide

> <Canonical_Smiles>
CCCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C

> <MMDid>
5081

> <Molecular_Formula>
C18H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.220163

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   24.6342  -14.9218    0.0000 P   0  0
   24.6401  -13.4573    0.0000 N   0  0
   25.7662  -15.5810    0.0000 N   0  0
   23.4964  -15.5810    0.0000 O   0  0
   23.3680  -14.1866    0.0000 O   0  0
   23.3331  -12.7805    0.0000 C   0  0
   25.8712  -12.6638    0.0000 C   0  0
   25.7662  -16.8939    0.0000 C   0  0
   23.4964  -16.8939    0.0000 C   0  0
   22.1020  -13.5682    0.0000 C   0  0
   27.1781  -13.3406    0.0000 C   0  0
   24.6342  -17.5416    0.0000 C   0  0
   20.7950  -12.9030    0.0000 Cl  0  0
   28.4150  -12.5470    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
  9 12  1  0
M  END
> <Source_Id>
C07888
D07760
DB00531

> <Synonyms>
Cyclophosphamide anhydrous
Cyclophosphamide (INN)
 Cyclophosphamide (TN)
 Cytoxan (TN)
Cyclophosphamide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyclophosphamide anhydrous

> <Canonical_Smiles>
ClCCN(CCCl)P1(=O)NCCCO1

> <MMDid>
5082

> <Molecular_Formula>
C7H15Cl2N2O2P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.02482042

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   26.9152  -18.7483    0.0000 C   0  0
   25.7132  -18.0599    0.0000 C   0  0
   26.9152  -20.1370    0.0000 C   0  0
   28.1171  -18.0599    0.0000 C   0  0
   24.5114  -18.7483    0.0000 C   0  0
   28.1171  -20.8372    0.0000 C   0  0
   29.3191  -18.7483    0.0000 C   0  0
   23.3094  -18.0599    0.0000 N   0  0
   24.5114  -20.1370    0.0000 C   0  0
   24.5347  -17.2079    0.0000 C   0  0
   29.3191  -20.1370    0.0000 C   0  0
   22.1075  -18.7483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  7 11  1  0
M  END
> <Source_Id>
C07889
DB01365

> <Synonyms>
Mephentermine
Mephentermine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mephentermine

> <Canonical_Smiles>
CNC(C)(C)Cc1ccccc1

> <MMDid>
5083

> <Molecular_Formula>
C11H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.136099

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   23.8421  -17.3307    0.0000 C   0  0
   25.0540  -18.0358    0.0000 C   0  0
   22.6243  -18.0358    0.0000 C   0  0
   23.8479  -15.9322    0.0000 C   0  0
   25.0540  -19.4400    0.0000 C   0  0
   26.2661  -17.3366    0.0000 O   0  0
   22.6243  -19.4400    0.0000 C   0  0
   25.0600  -15.2389    0.0000 C   0  0
   22.6301  -15.2330    0.0000 O   0  0
   23.8421  -20.1333    0.0000 C   0  0
   27.4839  -18.0416    0.0000 C   0  0
   21.4124  -20.1333    0.0000 O   0  0
   26.2719  -15.9322    0.0000 N   0  0
   20.2062  -19.4400    0.0000 C   0  0
   27.4897  -15.2389    0.0000 C   0  0
   28.7018  -15.9381    0.0000 C   0  0
   27.4897  -13.8404    0.0000 O   0  0
   29.9137  -15.2446    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
  7 10  1  0
M  END
> <Source_Id>
C07890
DB00211

> <Synonyms>
Midodrine
Midodrine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Midodrine

> <Canonical_Smiles>
COc1ccc(OC)c(c1)C(O)CNC(=O)CN

> <MMDid>
5084

> <Molecular_Formula>
C12H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.126658

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   23.0762  -18.6665    0.0000 C   0  0
   23.0762  -20.0674    0.0000 C   0  0
   21.8619  -17.9662    0.0000 C   0  0
   24.2843  -17.9662    0.0000 O   0  0
   21.8619  -20.7739    0.0000 C   0  0
   20.6536  -18.6665    0.0000 C   0  0
   25.4986  -18.6550    0.0000 C   0  0
   20.6536  -20.0674    0.0000 C   0  0
   26.7127  -17.9602    0.0000 C   0  0
   19.4395  -20.7739    0.0000 O   0  0
   27.9210  -18.6490    0.0000 C   0  0
   18.2252  -20.0734    0.0000 C   0  0
   29.1353  -17.9485    0.0000 N   0  0
   17.0111  -20.7796    0.0000 C   0  0
   30.3436  -18.6490    0.0000 C   0  0
   29.1410  -16.5476    0.0000 C   0  0
   15.7970  -20.0791    0.0000 C   0  0
   31.5577  -17.9545    0.0000 C   0  0
   30.3436  -15.8471    0.0000 C   0  0
   14.5828  -20.7855    0.0000 C   0  0
   31.5577  -16.5535    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  6  8  2  0
 19 21  1  0
M  END
> <Source_Id>
C07892

> <Synonyms>
Pramoxine
 Pramocaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pramoxine

> <Canonical_Smiles>
CCCCOc1ccc(OCCCN2CCOCC2)cc1

> <MMDid>
5085

> <Molecular_Formula>
C17H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.199094

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   22.9751  -18.0951    0.0000 C   0  0
   22.9751  -16.6939    0.0000 C   0  0
   24.1838  -18.7841    0.0000 C   0  0
   21.7607  -18.7958    0.0000 C   0  0
   21.7607  -15.9872    0.0000 C   0  0
   24.1838  -15.9932    0.0000 O   0  0
   25.3984  -18.0893    0.0000 O   0  0
   24.1780  -20.1914    0.0000 O   0  0
   20.5520  -18.0951    0.0000 C   0  0
   20.5520  -16.6939    0.0000 C   0  0
   25.3984  -16.6996    0.0000 C   0  0
   26.6129  -18.7783    0.0000 C   0  0
   19.3316  -15.9932    0.0000 N   0  0
   26.6129  -15.9989    0.0000 C   0  0
   27.8275  -18.0836    0.0000 C   0  0
   27.8275  -16.7056    0.0000 C   0  0
   29.0362  -18.7724    0.0000 N   0  0
   30.2449  -18.0719    0.0000 C   0  0
   29.0362  -20.1680    0.0000 C   0  0
   31.4593  -18.7667    0.0000 C   0  0
   30.2449  -20.8745    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
  9 10  2  0
M  END
> <Source_Id>
C07895

> <Synonyms>
Propoxycaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propoxycaine

> <Canonical_Smiles>
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC

> <MMDid>
5086

> <Molecular_Formula>
C16H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.194343

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   36.6100  -17.9200    0.0000 Cl  0  0
   30.0300  -18.4100    0.0000 C   0  0
   31.2200  -17.7100    0.0000 C   0  0
   30.0300  -19.8100    0.0000 C   0  0
   28.8400  -17.7100    0.0000 C   0  0
   31.2200  -16.3100    0.0000 C   0  0
   32.5500  -18.4100    0.0000 C   0  0
   31.2200  -20.5100    0.0000 C   0  0
   28.8400  -20.5100    0.0000 C   0  0
   27.5800  -18.4100    0.0000 C   0  0
   32.4800  -15.6100    0.0000 C   0  0
   32.5500  -19.8100    0.0000 C   0  0
   27.5800  -19.8100    0.0000 C   0  0
   33.8100  -16.1000    0.0000 N   0  0
   32.4800  -14.2800    0.0000 N   0  0
   34.6500  -14.9100    0.0000 C   0  0
   33.8100  -13.7900    0.0000 C   0  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
 11 14  1  0
 11 15  2  0
 14 16  1  0
 15 17  1  0
  8 12  2  0
 10 13  1  0
 16 17  1  0
M  END
> <Source_Id>
C07898
D00743

> <Synonyms>
Naphazoline hydrochloride
Naphazoline hydrochloride (JP15/USP)
 Albalon (TN)
 Vasocon (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Naphazoline hydrochloride

> <Canonical_Smiles>
Cl.C(C1=NCCN1)c2cccc3ccccc23

> <MMDid>
5087

> <Molecular_Formula>
C14H15ClN2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.09237571

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   32.2000  -17.1500    0.0000 C   0  0
   33.3200  -16.3800    0.0000 O   0  0
   32.6200  -18.4800    0.0000 C   0  0
   34.4400  -17.1500    0.0000 C   0  0
   34.0200  -18.4800    0.0000 N   0  0
   31.7800  -19.6700    0.0000 O   0  0
   35.7700  -16.7300    0.0000 N   0  0
   30.8700  -16.7300    0.0000 C   0  0
   30.8700  -15.3300    0.0000 C   0  0
   29.6100  -14.6300    0.0000 C   0  0
   28.4200  -15.3300    0.0000 C   0  0
   28.4200  -16.7300    0.0000 C   0  0
   29.6100  -17.4300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  5  2  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
M  END
> <Source_Id>
C07899
DB01230

> <Synonyms>
Pemoline
Pemoline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pemoline

> <Canonical_Smiles>
NC1=NC(=O)C(O1)c2ccccc2

> <MMDid>
5088

> <Molecular_Formula>
C9H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.058578

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   20.6048  -18.8535    0.0000 C   0  0  1  0  0  0
   19.3919  -18.1537    0.0000 C   0  0
   20.6048  -20.2529    0.0000 C   0  0  1  0  0  0
   21.8177  -18.1537    0.0000 O   0  0
   18.1791  -18.8535    0.0000 C   0  0
   19.3919  -16.7542    0.0000 C   0  0
   21.8177  -20.9527    0.0000 N   0  0
   19.3919  -20.9527    0.0000 C   0  0
   23.0306  -18.8535    0.0000 C   0  0
   16.9662  -18.1537    0.0000 C   0  0
   18.1791  -16.0545    0.0000 C   0  0
   23.0306  -20.2529    0.0000 C   0  0
   21.8177  -22.3522    0.0000 C   0  0
   16.9662  -16.7542    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  2  0
  9 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C07904

> <Synonyms>
Phendimetrazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phendimetrazine

> <Canonical_Smiles>
C[C@H]1[C@@H](OCCN1C)c2ccccc2

> <MMDid>
5089

> <Molecular_Formula>
C12H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.131014

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.4985  -19.9460    0.0000 C   0  0
   23.7261  -19.2621    0.0000 C   0  0
   22.4985  -21.3488    0.0000 C   0  0
   21.1659  -19.5077    0.0000 C   0  0
   24.9360  -19.9577    0.0000 N   0  0
   23.7261  -17.8652    0.0000 O   0  0
   21.1601  -21.7813    0.0000 O   0  0
   23.6268  -22.1788    0.0000 C   0  0
   20.3360  -20.6415    0.0000 N   0  0
   26.1460  -19.2621    0.0000 C   0  0
   26.1460  -17.8592    0.0000 C   0  0
   27.3617  -19.9577    0.0000 C   0  0
   27.3617  -17.1637    0.0000 C   0  0
   28.5657  -19.2621    0.0000 C   0  0
   28.5657  -17.8592    0.0000 C   0  0
   29.7756  -17.1580    0.0000 C   0  0
   30.9798  -16.4506    0.0000 F   0  0
   29.0684  -15.9421    0.0000 F   0  0
   30.4653  -18.3677    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  7  9  1  0
 14 15  1  0
M  END
> <Source_Id>
C07905
D00749
DB01097

> <Synonyms>
Leflunomide
Leflunomide (JAN/USAN/INN)
 Arava (TN)
Leflunomide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Leflunomide

> <Canonical_Smiles>
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F

> <MMDid>
5090

> <Molecular_Formula>
C12H9F3N2O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.0616126

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   32.4696  -17.7102    0.0000 C   0  0
   32.4638  -16.2982    0.0000 C   0  0
   31.2561  -18.4045    0.0000 C   0  0
   33.8058  -18.1420    0.0000 C   0  0
   31.2561  -15.5981    0.0000 C   0  0
   33.7999  -15.8664    0.0000 C   0  0
   30.0424  -17.7102    0.0000 C   0  0
   31.2561  -19.8107    0.0000 C   0  0
   34.6284  -17.0042    0.0000 O   0  0
   30.0424  -16.2982    0.0000 C   0  0
   31.2561  -14.1978    0.0000 O   0  0
   34.2376  -14.5304    0.0000 O   0  0
   28.8289  -18.4045    0.0000 O   0  0
   28.8289  -15.5981    0.0000 C   0  0
   28.8289  -19.8107    0.0000 C   0  0
   27.6154  -16.2925    0.0000 C   0  0
   26.4017  -15.5923    0.0000 C   0  0
   25.1939  -16.2866    0.0000 C   0  0
   26.4076  -14.1920    0.0000 C   0  0
   23.9804  -15.5864    0.0000 C   0  0
   22.7668  -16.2749    0.0000 C   0  0
   21.5532  -15.5807    0.0000 O   0  0
   22.7610  -17.6810    0.0000 O   0  0
   20.3455  -16.2691    0.0000 C   0  0
   19.1377  -15.5747    0.0000 C   0  0
   17.9242  -16.2632    0.0000 N   0  0
   16.7164  -15.5631    0.0000 C   0  0
   17.9183  -17.6578    0.0000 C   0  0
   15.5087  -16.2575    0.0000 C   0  0
   16.7048  -18.3579    0.0000 C   0  0
   15.5728  -17.6519    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
  6  9  1  0
  7 10  1  0
 30 31  1  0
M  END
> <Source_Id>
C07908
D00752
DB00688

> <Synonyms>
Mycophenolate mofetil
 RS 61443
Mycophenolate mofetil (JAN/USAN)
 Cellcept (TN)
Mycophenolate mofetil

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mycophenolate mofetil

> <Canonical_Smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3

> <MMDid>
5091

> <Molecular_Formula>
C23H31NO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.210054

$$$$

  SciTegic01210910582D

 65 68  0  0  1  0            999 V2000
   29.3831  -21.8402    0.0000 N   0  0
   30.5814  -21.1478    0.0000 C   0  0  2  0  0  0
   29.3715  -23.2362    0.0000 C   0  0
   28.1732  -21.1478    0.0000 C   0  0
   31.7856  -21.8459    0.0000 C   0  0
   30.5814  -19.7517    0.0000 C   0  0
   28.1556  -23.9343    0.0000 C   0  0
   30.5697  -23.9518    0.0000 O   0  0
   28.1732  -19.7517    0.0000 C   0  0
   32.9957  -21.1595    0.0000 O   0  0
   31.7915  -22.9628    0.0000 O   0  0
   29.3831  -19.0420    0.0000 C   0  0
   28.1440  -25.3304    0.0000 C   0  0  2  0  0  0
   26.9399  -23.2304    0.0000 O   0  0
   34.2056  -21.8518    0.0000 C   0  0  2  0  0  0
   29.3541  -26.0284    0.0000 O   0  0
   26.7188  -26.0227    0.0000 C   0  0  1  0  0  0
   28.1383  -26.7325    0.0000 O   0  0
   35.4157  -21.1654    0.0000 C   0  0  1  0  0  0
   34.2056  -23.2478    0.0000 C   0  0
   29.3425  -27.4363    0.0000 C   0  0  2  0  0  0
   26.7770  -27.4130    0.0000 C   0  0
   25.4973  -25.3187    0.0000 C   0  0
   36.6255  -21.8633    0.0000 C   0  0
   35.4098  -19.7633    0.0000 C   0  0
   35.4157  -23.9401    0.0000 C   0  0
   30.5350  -28.1401    0.0000 C   0  0
   28.1207  -28.1285    0.0000 C   0  0
   37.8298  -21.1595    0.0000 C   0  0  1  0  0  0
   35.4157  -25.3304    0.0000 C   0  0  1  0  0  0
   36.6255  -23.2304    0.0000 O   0  0
   30.5291  -29.5305    0.0000 C   0  0  1  0  0  0
   39.0396  -21.8518    0.0000 C   0  0
   37.8181  -19.7576    0.0000 C   0  0
   36.6255  -26.0227    0.0000 C   0  0
   34.1998  -26.0227    0.0000 C   0  0
   31.7333  -30.2343    0.0000 C   0  0
   29.3133  -30.2170    0.0000 O   0  0
   40.2497  -21.1537    0.0000 C   0  0  2  0  0  0
   39.0280  -19.0536    0.0000 C   0  0
   36.6255  -27.4130    0.0000 C   0  0
   31.7216  -31.6248    0.0000 C   0  0
   32.9375  -29.5305    0.0000 C   0  0
   29.3075  -31.6189    0.0000 C   0  0
   40.2438  -19.7517    0.0000 C   0  0  1  0  0  0
   41.4539  -21.8459    0.0000 O   0  0
   37.8298  -28.1110    0.0000 C   0  0  2  0  0  0
   35.4098  -28.1110    0.0000 C   0  0
   32.9258  -32.3343    0.0000 C   0  0
   41.4539  -19.0420    0.0000 O   0  0
   42.6638  -21.1421    0.0000 C   0  0
   37.8298  -29.5013    0.0000 C   0  0  2  0  0  0
   39.0339  -27.4013    0.0000 O   0  0
   32.9200  -33.7247    0.0000 C   0  0
   39.0339  -30.1878    0.0000 C   0  0
   36.6139  -30.1878    0.0000 O   0  0
   34.1183  -34.4286    0.0000 C   0  0
   39.0339  -31.5839    0.0000 C   0  0  1  0  0  0
   40.2438  -29.4897    0.0000 O   0  0
   36.6082  -31.5899    0.0000 C   0  0
   35.3282  -33.7247    0.0000 C   0  0
   37.8298  -32.2819    0.0000 C   0  0
   40.2438  -32.2819    0.0000 C   0  0
   36.7303  -33.7247    0.0000 C   0  0  2  0  0  0
   37.0850  -35.0743    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
 15 10  1  6
 13 16  1  6
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 21 16  1  6
 17 22  1  0
 17 23  1  1
 19 24  1  0
 19 25  1  6
 20 26  1  0
 21 27  1  0
 21 28  1  0
 29 24  1  6
 26 30  1  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  1
 32 37  1  0
 32 38  1  1
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 41 47  1  0
 41 48  1  0
 42 49  1  0
 45 50  1  1
 46 51  1  0
 47 52  1  0
 47 53  1  1
 49 54  2  0
 52 55  1  0
 52 56  1  6
 54 57  1  0
 55 58  1  0
 55 59  2  0
 56 60  1  0
 57 61  2  0
 58 62  1  0
 58 63  1  6
 61 64  1  0
 64 65  1  6
  9 12  1  0
 22 28  1  0
 40 45  1  0
 62 64  1  0
M  END
> <Source_Id>
C07909

> <Synonyms>
Sirolimus

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sirolimus

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O

> <MMDid>
5092

> <Molecular_Formula>
C51H79NO13

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.555144

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   24.4297  -17.9205    0.0000 N   0  0
   25.8285  -17.9088    0.0000 C   0  0
   23.6163  -19.0616    0.0000 C   0  0
   23.6046  -16.7910    0.0000 C   0  0
   26.5422  -16.6857    0.0000 C   0  0
   26.5482  -19.1142    0.0000 C   0  0
   22.2821  -18.6228    0.0000 C   0  0
   24.0552  -20.3841    0.0000 O   0  0
   22.2763  -17.2300    0.0000 C   0  0
   24.0260  -15.4627    0.0000 O   0  0
   27.9293  -16.6506    0.0000 N   0  0
   25.8168  -15.4684    0.0000 O   0  0
   27.9761  -19.0791    0.0000 C   0  0
   21.0825  -19.3248    0.0000 C   0  0
   21.0590  -16.5452    0.0000 C   0  0
   28.6490  -17.8560    0.0000 C   0  0
   19.8653  -18.6402    0.0000 C   0  0
   19.8594  -17.2475    0.0000 C   0  0
   30.0477  -17.8326    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  2  0
 15 18  2  0
 16 19  2  0
  7  9  2  0
 13 16  1  0
 17 18  1  0
M  END
> <Source_Id>
C07910
DB01041

> <Synonyms>
Thalidomide
Thalidomide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Thalidomide

> <Canonical_Smiles>
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1

> <MMDid>
5093

> <Molecular_Formula>
C13H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.064058

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   27.4400   -7.4900    0.0000 C   0  0
   27.4400   -8.8900    0.0000 C   0  0
   28.6524   -9.5900    0.0000 C   0  0
   29.8649   -8.8900    0.0000 C   0  0
   29.8649   -7.4900    0.0000 C   0  0
   28.6524   -6.7900    0.0000 C   0  0
   31.0773   -9.5900    0.0000 C   0  0
   32.2897   -8.8900    0.0000 C   0  0
   32.2897   -7.4900    0.0000 C   0  0
   31.0773   -6.7900    0.0000 C   0  0
   31.0773  -10.9900    0.0000 C   0  0
   29.9464  -11.8116    0.0000 N   0  0
   30.3784  -13.1410    0.0000 C   0  0
   31.7762  -13.1410    0.0000 C   0  0
   32.2082  -11.8116    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
M  END
> <Source_Id>
C07912

> <Synonyms>
Tetrahydrozoline
 Tetryzoline
 2-Tetralin-1-yl-4,5-dihydro-1H-imidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrahydrozoline

> <Canonical_Smiles>
C1CC(C2=NCCN2)c3ccccc3C1

> <MMDid>
5094

> <Molecular_Formula>
C13H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.131348

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   24.8906  -19.2199    0.0000 C   0  0
   23.6552  -19.9308    0.0000 C   0  0
   24.8906  -17.7923    0.0000 C   0  0
   26.1318  -19.9308    0.0000 C   0  0
   22.4082  -19.2199    0.0000 C   0  0
   23.6552  -21.3700    0.0000 C   0  0
   23.6552  -17.0755    0.0000 C   0  0
   26.1318  -17.0755    0.0000 C   0  0
   27.3670  -19.2199    0.0000 C   0  0
   22.4082  -17.7923    0.0000 C   0  0
   28.6782  -19.8025    0.0000 N   0  0
   27.5244  -17.7981    0.0000 N   0  0
   21.1730  -17.0755    0.0000 C   0  0
   29.6338  -18.7363    0.0000 C   0  0
   28.9229  -17.5008    0.0000 C   0  0
   20.1008  -16.4229    0.0000 C   0  0
   20.4562  -18.0894    0.0000 C   0  0
   21.8373  -16.0616    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
  7 10  1  0
 14 15  1  0
M  END
> <Source_Id>
C07913

> <Synonyms>
Xylometazoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xylometazoline

> <Canonical_Smiles>
Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C

> <MMDid>
5095

> <Molecular_Formula>
C16H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.193948

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   20.6875  -19.4042    0.0000 C   0  0
   19.4721  -18.7064    0.0000 C   0  0
   21.8970  -18.7064    0.0000 C   0  0
   20.6875  -20.8000    0.0000 C   0  0
   19.4721  -17.3050    0.0000 C   0  0
   18.2567  -19.4042    0.0000 C   0  0
   21.8970  -17.3050    0.0000 C   0  0
   23.1068  -19.3983    0.0000 O   0  0
   19.4777  -21.5094    0.0000 C   0  0
   20.6875  -16.6070    0.0000 C   0  0
   18.2623  -20.8057    0.0000 C   0  0
   17.0469  -18.7122    0.0000 O   0  0
   24.3104  -18.7064    0.0000 C   0  0
   25.5258  -19.3983    0.0000 C   0  0  2  0  0  0
   26.7356  -18.7007    0.0000 C   0  0
   25.5258  -20.8000    0.0000 O   0  0
   27.9511  -19.3983    0.0000 N   0  0
   29.1607  -18.7007    0.0000 C   0  0
   30.3978  -19.4157    0.0000 C   0  0
   29.1616  -17.3187    0.0000 C   0  0
   30.3858  -17.9939    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
  7 10  2  0
  9 11  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C07914
DB01210

> <Synonyms>
Levobunolol
 (-)-Bunolol
Levobunolol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Levobunolol

> <Canonical_Smiles>
CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12

> <MMDid>
5096

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   28.4200  -16.4500    0.0000 C   0  0
   28.4200  -17.9200    0.0000 C   0  0
   29.6800  -18.6200    0.0000 C   0  0
   30.8700  -17.9200    0.0000 C   0  0
   30.8700  -16.4500    0.0000 C   0  0
   29.6800  -15.7500    0.0000 C   0  0
   29.6800  -14.3500    0.0000 C   0  0
   29.6800  -20.0200    0.0000 C   0  0
   27.2300  -18.6200    0.0000 C   0  0
   27.2300  -15.7500    0.0000 O   0  0
   26.0400  -16.4500    0.0000 C   0  0
   24.8500  -15.7500    0.0000 C   0  0
   26.0400  -17.9200    0.0000 O   0  0
   32.1300  -18.6200    0.0000 O   0  0
   33.3200  -17.9200    0.0000 C   0  0
   34.5100  -18.6200    0.0000 C   0  0
   35.7000  -17.9200    0.0000 C   0  0
   34.5100  -20.0200    0.0000 O   0  0
   36.8900  -18.6200    0.0000 N   0  0
   38.0800  -17.9200    0.0000 C   0  0
   39.3400  -18.6200    0.0000 C   0  0
   38.0800  -16.4500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  2  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C07915
D02374
DB01214

> <Synonyms>
Metipranolol
Metipranolol (USAN/INN)
Metipranolol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Metipranolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1cc(C)c(OC(=O)C)c(C)c1C

> <MMDid>
5097

> <Molecular_Formula>
C17H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.194009

$$$$

  SciTegic01210910582D

 48 54  0  0  1  0            999 V2000
   29.2633   -7.8237    0.0000 C   0  0
   28.1452   -8.5226    0.0000 C   0  0  2  0  0  0
   29.2633   -6.4960    0.0000 C   0  0
   30.4513   -8.5226    0.0000 C   0  0
   26.9573   -7.8237    0.0000 N   0  3
   28.1452   -9.8504    0.0000 C   0  0
   30.4513   -5.7972    0.0000 C   0  0
   28.0754   -5.7972    0.0000 C   0  0
   31.6393   -7.8237    0.0000 C   0  0
   26.9573   -6.4960    0.0000 C   0  0
   25.8392   -7.1948    0.0000 C   0  0
   26.9573  -10.8986    0.0000 C   0  0
   31.6393   -6.4960    0.0000 C   0  0
   32.7574   -8.5226    0.0000 O   0  0
   25.8392  -10.2697    0.0000 C   0  0
   26.9573  -12.2263    0.0000 C   0  0
   32.7574   -5.7972    0.0000 O   0  0
   24.6512  -10.8986    0.0000 C   0  0
   25.9090  -12.9252    0.0000 C   0  0
   33.8755   -6.4960    0.0000 C   0  0
   24.6512  -12.2263    0.0000 C   0  0
   23.4632  -12.9252    0.0000 O   0  0
   25.8392   -8.5226    0.0000 C   0  0
   30.4513   -9.8504    0.0000 O   0  0
   31.8489  -15.3710    0.0000 N   0  3
   30.6610  -14.6722    0.0000 C   0  0  2  0  0  0
   31.8489  -16.8385    0.0000 C   0  0
   29.4730  -15.3710    0.0000 C   0  0
   32.8273  -13.7637    0.0000 C   0  0
   30.6610  -17.4674    0.0000 C   0  0
   29.4730  -16.7686    0.0000 C   0  0
   28.2850  -14.7421    0.0000 C   0  0
   31.5694  -12.2962    0.0000 C   0  0
   28.2850  -17.4674    0.0000 C   0  0
   27.0970  -15.3710    0.0000 C   0  0
   32.8273  -12.9950    0.0000 C   0  0
   31.5694  -10.8986    0.0000 C   0  0
   27.0970  -16.7686    0.0000 C   0  0
   25.9090  -14.6722    0.0000 O   0  0
   34.0153  -12.2962    0.0000 C   0  0
   32.7574  -10.1998    0.0000 C   0  0
   25.9090  -17.4674    0.0000 O   0  0
   34.0153  -10.8287    0.0000 C   0  0
   24.6512  -16.8385    0.0000 C   0  0
   33.0369  -14.6722    0.0000 C   0  0
   33.9883   -7.8683    0.0000 C   0  0
   33.0613  -16.0710    0.0000 C   0  0
   22.2460  -12.2356    0.0000 C   0  0
 21 22  1  0
  8 10  1  0
  9 13  1  0
 19 21  1  0
 23  5  1  0
  4 24  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  1  0
 37 41  2  0
 38 42  1  0
 40 43  2  0
 42 44  1  0
 30 31  1  0
 35 38  1  0
 41 43  1  0
 25 45  1  0
 24 41  1  0
 19 39  1  0
 36 29  1  0
 14 46  1  0
 25 47  1  0
 22 48  1  0
M  CHG  2   5   1  25   1
M  END
> <Source_Id>
C07919
DB01336

> <Synonyms>
Metocurine
Metocurine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Metocurine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5

> <MMDid>
5098

> <Molecular_Formula>
C40H48N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
652.352336

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   23.2878  -17.0395    0.0000 C   0  0  1  0  0  0
   22.0871  -16.3457    0.0000 C   0  0
   24.4886  -16.3457    0.0000 C   0  0
   23.7659  -18.4385    0.0000 C   0  0
   22.6466  -18.3743    0.0000 N   0  0
   20.8862  -17.0395    0.0000 O   0  0
   22.0871  -14.9583    0.0000 O   0  0
   25.6953  -17.0395    0.0000 C   0  0
   25.6895  -18.4152    0.0000 C   0  0
   26.8903  -16.3400    0.0000 C   0  0
   26.8903  -19.1147    0.0000 C   0  0
   28.0912  -17.0278    0.0000 C   0  0
   28.0912  -18.4152    0.0000 C   0  0
   29.2920  -19.1147    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C07921
D00762
DB00765

> <Synonyms>
Metyrosine
 Metirosine
Metyrosine (USP)
 Metirosine (INN)
 Demser (TN)
Metyrosine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Metyrosine

> <Canonical_Smiles>
C[C@](N)(Cc1ccc(O)cc1)C(=O)O

> <MMDid>
5099

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   21.0497  -15.2573    0.0000 N   0  0
   22.2516  -14.5633    0.0000 C   0  0
   23.4536  -15.2573    0.0000 O   0  0
   24.6555  -14.5633    0.0000 C   0  0
   25.8574  -15.2573    0.0000 C   0  0
   27.0594  -14.5633    0.0000 C   0  0
   28.2613  -15.2573    0.0000 O   0  0
   29.4632  -14.5633    0.0000 C   0  0
   30.6652  -15.2573    0.0000 N   0  0
   31.8671  -14.5633    0.0000 C   0  0
   22.2516  -13.1756    0.0000 O   0  0
   25.8574  -16.6450    0.0000 C   0  0
   25.8574  -13.6612    0.0000 C   0  0
   27.0447  -17.3306    0.0000 C   0  0
   29.4632  -13.1756    0.0000 O   0  0
   31.8671  -13.1755    0.0000 C   0  0
   33.0751  -15.2607    0.0000 C   0  0
   27.0448  -18.7267    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  2  0
  5 12  1  0
  5 13  1  0
 12 14  1  0
  8 15  2  0
 10 16  1  0
 10 17  1  0
 14 18  1  0
M  END
> <Source_Id>
C07927
DB00395

> <Synonyms>
Carisoprodol
Carisoprodol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carisoprodol

> <Canonical_Smiles>
CCCC(C)(COC(=O)N)COC(=O)NC(C)C

> <MMDid>
5100

> <Molecular_Formula>
C12H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.173608

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   24.6862  -15.9899    0.0000 C   0  0
   24.6862  -17.3924    0.0000 C   0  0
   23.4941  -15.2886    0.0000 C   0  0
   25.8784  -15.2886    0.0000 O   0  0
   23.4941  -18.0937    0.0000 C   0  0
   22.2318  -15.9899    0.0000 C   0  0
   27.1407  -15.9899    0.0000 C   0  0
   22.2318  -17.3924    0.0000 C   0  0
   28.3329  -15.2886    0.0000 C   0  0
   21.0396  -18.0937    0.0000 Cl  0  0
   28.3329  -13.8860    0.0000 O   0  0
   29.5251  -15.9899    0.0000 C   0  0
   30.7454  -15.2985    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  6  8  2  0
 12 13  1  0
M  END
> <Source_Id>
C07928
DB00856

> <Synonyms>
Chlorphenesin
Chlorphenesin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorphenesin

> <Canonical_Smiles>
OCC(O)COc1ccc(Cl)cc1

> <MMDid>
5101

> <Molecular_Formula>
C9H11ClO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.03967271

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   24.6862  -15.9899    0.0000 C   0  0
   24.6862  -17.3924    0.0000 C   0  0
   23.4941  -15.2886    0.0000 C   0  0
   25.8784  -15.2886    0.0000 O   0  0
   23.4941  -18.0937    0.0000 C   0  0
   22.2318  -15.9899    0.0000 C   0  0
   27.1407  -15.9899    0.0000 C   0  0
   22.2318  -17.3924    0.0000 C   0  0
   28.3329  -15.2886    0.0000 C   0  0
   21.0396  -18.0937    0.0000 Cl  0  0
   28.3329  -13.8860    0.0000 O   0  0
   29.5251  -15.9899    0.0000 C   0  0
   30.7454  -15.2985    0.0000 O   0  0
   31.9290  -15.9949    0.0000 C   0  0
   33.1366  -15.3106    0.0000 N   0  0
   31.9176  -17.3924    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  6  8  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C07930

> <Synonyms>
Chlorphenesin carbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorphenesin carbamate

> <Canonical_Smiles>
NC(=O)OCC(O)COc1ccc(Cl)cc1

> <MMDid>
5102

> <Molecular_Formula>
C10H12ClNO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.04548671

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   21.0882  -14.4991    0.0000 C   0  0
   21.0823  -15.9033    0.0000 C   0  0
   22.4280  -14.0720    0.0000 O   0  0
   19.8829  -13.8029    0.0000 C   0  0
   22.4162  -16.3423    0.0000 N   0  0
   19.8829  -16.5997    0.0000 C   0  0
   23.2471  -15.2129    0.0000 C   0  0
   18.6660  -14.4991    0.0000 C   0  0
   18.6660  -15.8976    0.0000 C   0  0
   24.6396  -15.2072    0.0000 O   0  0
   17.4491  -16.5937    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
  9 11  1  0
  5  7  2  0
  8  9  1  0
M  END
> <Source_Id>
C07931
D00771

> <Synonyms>
Chlorzoxazone
Chlorzoxazone (JAN/USP/INN)
 Paraflex (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorzoxazone

> <Canonical_Smiles>
Oc1oc2ccc(Cl)cc2n1

> <MMDid>
5103

> <Molecular_Formula>
C7H4ClNO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.99305671

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   22.8371  -16.5200    0.0000 C   0  0
   21.6206  -15.8206    0.0000 C   0  0
   23.9771  -15.6912    0.0000 O   0  0
   23.2719  -17.8598    0.0000 C   0  0
   20.4042  -16.5200    0.0000 C   0  0
   21.6206  -14.4103    0.0000 C   0  0
   25.1172  -16.5200    0.0000 C   0  0
   24.6822  -17.8598    0.0000 C   0  0
   19.1878  -15.8206    0.0000 C   0  0
   20.4042  -13.7110    0.0000 C   0  0
   26.3334  -15.8206    0.0000 C   0  0
   19.1878  -14.4103    0.0000 C   0  0
   27.5558  -16.5200    0.0000 N   0  0
   17.9656  -13.7110    0.0000 N   0  3
   28.9129  -15.8206    0.0000 N   0  0
   16.7024  -14.5041    0.0000 O   0  0
   17.9714  -12.3007    0.0000 O   0  5
   30.0649  -16.3847    0.0000 C   0  0
   28.9249  -14.4103    0.0000 C   0  0
   31.0051  -15.3389    0.0000 C   0  0
   30.3468  -14.1224    0.0000 N   0  5
   27.8848  -13.7514    0.0000 O   0  0
   32.3099  -15.3450    0.0000 O   0  0
   30.2400  -12.4600    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  2  0
  7  8  2  0
 10 12  1  0
 20 21  1  0
M  CHG  4  14   1  17  -1  21  -1  24   1
M  END
> <Source_Id>
C07933

> <Synonyms>
Dantrolene sodium anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dantrolene sodium anhydrous

> <Canonical_Smiles>
[Na+].[O-][N+](=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)[N-]C3=O)cc2

> <MMDid>
5104

> <Molecular_Formula>
C14H9N4NaO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.047066

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   23.9367  -19.7983    0.0000 C   0  0
   22.7254  -20.4970    0.0000 C   0  0
   25.1478  -20.4970    0.0000 O   0  0
   23.9367  -18.4007    0.0000 C   0  0
   21.5143  -19.7983    0.0000 C   0  0
   26.3590  -19.7983    0.0000 C   0  0
   22.7254  -17.7019    0.0000 C   0  0
   21.5143  -18.4007    0.0000 C   0  0
   20.3089  -20.4970    0.0000 C   0  0
   27.5643  -20.5028    0.0000 C   0  0
   22.7371  -16.2986    0.0000 C   0  0
   28.6941  -19.6760    0.0000 O   0  0
   27.9953  -21.8363    0.0000 C   0  0
   29.8295  -20.5028    0.0000 C   0  0
   29.3988  -21.8363    0.0000 N   0  0
   31.0525  -19.7983    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
  7  8  1  0
 14 15  1  0
M  END
> <Source_Id>
C07934
DB00660

> <Synonyms>
Metaxalone
Metaxalone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Metaxalone

> <Canonical_Smiles>
Cc1cc(C)cc(OCC2CNC(=O)O2)c1

> <MMDid>
5105

> <Molecular_Formula>
C12H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.105194

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   11.2449   -7.5600    0.0000 C   0  0
   12.4573   -6.8600    0.0000 N   0  0
   13.6697   -7.5600    0.0000 C   0  0
   14.8822   -6.8600    0.0000 C   0  0
   16.0946   -7.5600    0.0000 O   0  0
   17.3070   -6.8600    0.0000 C   0  0
   18.5195   -7.5600    0.0000 C   0  0
   17.3070   -5.4601    0.0000 C   0  0
   18.5067   -4.7674    0.0000 C   0  0
   18.5066   -3.3674    0.0000 C   0  0
   17.2941   -2.6675    0.0000 C   0  0
   16.0945   -3.3602    0.0000 C   0  0
   16.0946   -4.7602    0.0000 C   0  0
   18.5195   -8.9600    0.0000 C   0  0
   19.7319   -9.6600    0.0000 C   0  0
   20.9444   -8.9600    0.0000 C   0  0
   20.9444   -7.5600    0.0000 C   0  0
   19.7319   -6.8600    0.0000 C   0  0
   14.8863   -5.4579    0.0000 C   0  0
   12.4573   -5.4600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  7 18  2  0
 13 19  1  0
  2 20  1  0
M  END
> <Source_Id>
C07935
DB01173

> <Synonyms>
Orphenadrine
Orphenadrine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Orphenadrine

> <Canonical_Smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2C

> <MMDid>
5106

> <Molecular_Formula>
C18H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.177964

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   22.1906  -18.2535    0.0000 C   0  0
   23.4014  -17.5492    0.0000 O   0  0
   20.9739  -17.5492    0.0000 F   0  0
   22.1849  -19.6507    0.0000 F   0  0
   20.9739  -18.9405    0.0000 F   0  0
   24.6065  -18.2535    0.0000 C   0  0
   25.8233  -17.5492    0.0000 C   0  0
   24.6065  -19.6507    0.0000 C   0  0
   27.0284  -18.2478    0.0000 C   0  0
   25.8233  -20.3494    0.0000 C   0  0
   27.0343  -19.6507    0.0000 C   0  0
   28.3616  -17.8053    0.0000 S   0  0
   28.3733  -20.0757    0.0000 N   0  0
   29.1882  -18.9346    0.0000 C   0  0
   30.5797  -18.8705    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 11  1  0
 13 14  2  0
M  END
> <Source_Id>
C07937
DB00740

> <Synonyms>
Riluzole
Riluzole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Riluzole

> <Canonical_Smiles>
Nc1nc2ccc(OC(F)(F)F)cc2s1

> <MMDid>
5107

> <Molecular_Formula>
C8H5F3N2OS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.0074686

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   24.7039  -16.1170    0.0000 C   0  0
   23.6594  -16.7180    0.0000 C   0  0
   24.0855  -17.5814    0.0000 C   0  0
   25.7481  -16.7180    0.0000 C   0  0
   24.7096  -14.9036    0.0000 N   0  0
   23.6594  -17.9198    0.0000 C   0  0
   24.0855  -18.6957    0.0000 C   0  0
   25.7481  -17.9198    0.0000 C   0  0
   22.3759  -19.1626    0.0000 C   0  0
   24.7039  -18.5266    0.0000 C   0  0
   25.2406  -19.7693    0.0000 C   0  0
   28.5598  -17.4299    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C07939
D00777

> <Synonyms>
Amantadine hydrochloride
Amantadine hydrochloride (JP15/USP)
 Symmetrel (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Amantadine hydrochloride

> <Canonical_Smiles>
Cl.NC12CC3CC(CC(C3)C1)C2

> <MMDid>
5108

> <Molecular_Formula>
C10H18ClN

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.11277671

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   23.4500  -20.9300    0.0000 C   0  0
   24.7100  -20.2300    0.0000 C   0  0
   22.3300  -20.2300    0.0000 C   0  0
   23.8000  -19.2500    0.0000 C   0  0
   24.7800  -18.8300    0.0000 C   0  0
   22.2600  -18.8300    0.0000 C   0  0
   23.5200  -18.1300    0.0000 C   0  0
   23.5200  -22.3300    0.0000 C   0  0
   22.3300  -22.9600    0.0000 C   0  0
   21.0700  -22.1900    0.0000 C   0  0
   19.8800  -22.8900    0.0000 N   0  0
   24.7100  -23.0300    0.0000 C   0  0
   24.7100  -24.4300    0.0000 C   0  0
   25.9000  -22.3300    0.0000 C   0  0
   27.0900  -23.0300    0.0000 C   0  0
   27.0900  -24.4300    0.0000 C   0  0
   25.9000  -25.1300    0.0000 C   0  0
   19.8100  -24.2200    0.0000 C   0  0
   18.6200  -24.9200    0.0000 C   0  0
   17.4300  -24.2200    0.0000 C   0  0
   17.4300  -22.8200    0.0000 C   0  0
   18.6900  -22.1200    0.0000 C   0  0
   24.7324  -21.6300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 22  1  0
  8 23  1  0
M  END
> <Source_Id>
C07941
D00779
DB00810

> <Synonyms>
Biperiden
Biperiden (JAN/USP/INN)
 Akineton (TN)
Biperiden

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Biperiden

> <Canonical_Smiles>
OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4

> <MMDid>
5109

> <Molecular_Formula>
C21H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.224914

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   31.3722  -14.6764    0.0000 C   0  0
   32.5747  -13.9819    0.0000 C   0  0
   30.1583  -13.9819    0.0000 C   0  0
   31.3665  -16.0831    0.0000 C   0  0
   33.7944  -14.6764    0.0000 C   0  0
   28.9441  -14.6706    0.0000 C   0  0
   32.5747  -16.7893    0.0000 C   0  0
   33.7944  -16.0831    0.0000 C   0  0
   35.0085  -13.9819    0.0000 N   0  3
   27.7359  -13.9759    0.0000 C   0  0
   28.9441  -16.0655    0.0000 C   0  0
   32.5221  -18.1901    0.0000 O   0  0
   35.0143  -16.7835    0.0000 O   0  0
   35.0143  -12.5751    0.0000 O   0  0
   36.2225  -14.6706    0.0000 O   0  5
   26.5220  -14.6647    0.0000 N   0  0
   27.7418  -12.5694    0.0000 O   0  0
   27.7302  -16.7659    0.0000 N   0  0
   25.3138  -13.9643    0.0000 C   0  0
   26.5220  -16.0598    0.0000 C   0  0
   24.0998  -14.6589    0.0000 C   0  0
   25.3138  -16.7659    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 10 17  2  0
 11 18  3  0
 16 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
  7  8  1  0
M  CHG  2   9   1  15  -1
M  END
> <Source_Id>
C07943
DB00494

> <Synonyms>
Entacapone
Entacapone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Entacapone

> <Canonical_Smiles>
CCN(CC)C(=O)\C(=C\c1cc(O)c(O)c(c1)[N+](=O)[O-])\C#N

> <MMDid>
5110

> <Molecular_Formula>
C14H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.101172

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   20.6536  -17.2235    0.0000 C   0  0
   20.6536  -18.6241    0.0000 C   0  0
   21.8664  -19.3243    0.0000 C   0  0
   23.0794  -18.6241    0.0000 C   0  0
   23.0794  -17.2235    0.0000 C   0  0
   21.8664  -16.5233    0.0000 C   0  0
   25.5051  -18.6241    0.0000 C   0  0
   25.5051  -17.2235    0.0000 C   0  0
   24.2922  -16.5233    0.0000 C   0  0
   26.7180  -19.3243    0.0000 C   0  0
   27.9308  -18.6241    0.0000 C   0  0
   27.9308  -17.2235    0.0000 C   0  0
   26.7180  -16.5233    0.0000 C   0  0
   19.4408  -19.3243    0.0000 C   0  0
   24.2922  -15.1228    0.0000 O   0  0
   26.7180  -20.7245    0.0000 O   0  0
   29.1478  -19.3266    0.0000 O   0  0
   29.1478  -16.5210    0.0000 N   0  3
   30.3457  -17.2127    0.0000 O   0  5
   29.1478  -15.1230    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <Source_Id>
C07949
DB00323

> <Synonyms>
Tolcapone
Tolcapone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tolcapone

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-]

> <MMDid>
5111

> <Molecular_Formula>
C14H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.063724

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   21.4268  -17.0417    0.0000 C   0  0
   21.4268  -18.4443    0.0000 C   0  0
   22.6414  -19.1456    0.0000 C   0  0
   23.8562  -18.4443    0.0000 C   0  0
   23.8562  -17.0417    0.0000 C   0  0
   22.6414  -16.3404    0.0000 C   0  0
   25.0709  -19.1456    0.0000 S   0  0
   26.2856  -18.4443    0.0000 C   0  0
   26.2856  -17.0417    0.0000 C   0  0
   25.0709  -16.3404    0.0000 N   0  0
   27.5005  -19.1456    0.0000 C   0  0
   28.7151  -18.4443    0.0000 C   0  0
   28.7151  -17.0417    0.0000 C   0  0
   27.5005  -16.3404    0.0000 C   0  0
   25.0709  -14.9377    0.0000 C   0  0
   26.2877  -14.2352    0.0000 C   0  0
   27.4865  -14.9275    0.0000 C   0  0
   28.6756  -14.2410    0.0000 N   0  0
   29.8693  -14.9305    0.0000 C   0  0
   28.6758  -12.8340    0.0000 C   0  0
   29.9339  -16.3381    0.0000 Cl  0  0
   32.8304  -17.7102    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
M  END
> <Source_Id>
C07952
D00789

> <Synonyms>
Chlorpromazine hydrochloride
 Chloropromazine monohydrochloride
Chlorpromazine hydrochloride (JP15/USP)
 Sonazine (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorpromazine hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
5112

> <Molecular_Formula>
C17H20Cl2N2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.07242442

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   22.8269  -17.0418    0.0000 C   0  0
   22.8269  -18.4444    0.0000 C   0  0
   24.0415  -19.1457    0.0000 C   0  0
   25.2563  -18.4444    0.0000 C   0  0
   25.2563  -17.0418    0.0000 C   0  0
   24.0415  -16.3405    0.0000 C   0  0
   26.4710  -19.1457    0.0000 S   0  0
   27.6857  -18.4444    0.0000 C   0  0
   27.6857  -17.0418    0.0000 C   0  0
   26.4710  -16.3405    0.0000 C   0  0
   28.9006  -19.1457    0.0000 C   0  0
   30.1152  -18.4444    0.0000 C   0  0
   30.1152  -17.0418    0.0000 C   0  0
   28.9006  -16.3405    0.0000 C   0  0
   26.4710  -14.9378    0.0000 C   0  0
   27.6878  -14.2353    0.0000 C   0  0
   28.8866  -14.9276    0.0000 C   0  0
   30.0757  -14.2411    0.0000 N   0  0
   31.2694  -14.9306    0.0000 C   0  0
   30.0759  -12.8341    0.0000 C   0  0
   31.3340  -16.3382    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
M  END
> <Source_Id>
C07953
D00790

> <Synonyms>
Chlorprothixene
Chlorprothixene (JAN/USAN/INN)
 Taractan (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorprothixene

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
5113

> <Molecular_Formula>
C18H18ClNS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.08484771

$$$$

  SciTegic01210910582D

 38 41  0  0  0  0            999 V2000
   14.2800  -18.9000    0.0000 C   0  0
   14.2800  -20.3000    0.0000 C   0  0
   15.4700  -21.0000    0.0000 S   0  0
   16.7300  -20.3000    0.0000 C   0  0
   16.7300  -18.9000    0.0000 C   0  0
   15.4700  -18.2000    0.0000 N   0  0
   17.9200  -21.0000    0.0000 C   0  0
   19.1100  -20.3000    0.0000 C   0  0
   19.1100  -18.9000    0.0000 C   0  0
   17.9200  -18.2000    0.0000 C   0  0
   13.0900  -18.2000    0.0000 C   0  0
   11.8300  -18.9000    0.0000 C   0  0
   11.8300  -20.3000    0.0000 C   0  0
   13.0900  -21.0000    0.0000 C   0  0
   20.3000  -18.2000    0.0000 C   0  0
   21.4900  -17.5000    0.0000 F   0  0
   21.0000  -19.3900    0.0000 F   0  0
   19.6000  -17.0100    0.0000 F   0  0
   15.4700  -16.8000    0.0000 C   0  0
   16.6600  -16.1000    0.0000 C   0  0
   16.6600  -14.7000    0.0000 C   0  0
   17.8500  -14.0000    0.0000 N   0  0
   19.1100  -14.6300    0.0000 C   0  0
   20.3000  -13.9300    0.0000 C   0  0
   20.3000  -12.5300    0.0000 N   0  0
   19.0400  -11.8300    0.0000 C   0  0
   17.8500  -12.6000    0.0000 C   0  0
   21.5600  -11.8300    0.0000 C   0  0
   22.7500  -12.4600    0.0000 C   0  0
   23.9400  -11.7600    0.0000 O   0  0
   25.2000  -12.3900    0.0000 C   0  0
   26.3900  -11.6200    0.0000 C   0  0
   25.2000  -13.7900    0.0000 O   0  0
   27.6500  -12.3200    0.0000 C   0  0
   28.7700  -11.5500    0.0000 C   0  0
   30.0300  -12.1800    0.0000 C   0  0
   31.2200  -11.4100    0.0000 C   0  0
   32.4800  -12.1100    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source_Id>
C07955
D00792

> <Synonyms>
Fluphenazine enanthate
 Prolixin enanthate
Fluphenazine enanthate (JP15/USP)
 Prolixin enanthate (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fluphenazine enanthate

> <Canonical_Smiles>
CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
5114

> <Molecular_Formula>
C29H38F3N3O2S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.2636826

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
   25.2000  -18.2000    0.0000 C   0  0
   26.3900  -17.5000    0.0000 N   0  0
   25.2000  -19.6000    0.0000 C   0  0
   24.0100  -17.5000    0.0000 C   0  0
   27.6500  -18.2000    0.0000 C   0  0
   26.3900  -20.3000    0.0000 S   0  0
   24.0100  -20.3000    0.0000 C   0  0
   22.7500  -18.2000    0.0000 C   0  0
   27.6500  -19.6000    0.0000 C   0  0
   28.8400  -17.5000    0.0000 C   0  0
   22.7500  -19.6000    0.0000 C   0  0
   28.8400  -20.3000    0.0000 C   0  0
   30.0300  -18.2000    0.0000 C   0  0
   30.0300  -19.6000    0.0000 C   0  0
   31.2200  -17.5000    0.0000 C   0  0
   32.4100  -16.8700    0.0000 F   0  0
   30.5200  -16.3800    0.0000 F   0  0
   31.9200  -18.6900    0.0000 F   0  0
   26.3900  -16.1700    0.0000 C   0  0
   27.5800  -15.4700    0.0000 C   0  0
   27.5800  -14.0700    0.0000 C   0  0
   28.7700  -13.3700    0.0000 N   0  0
   28.7700  -11.9700    0.0000 C   0  0
   29.9600  -14.0700    0.0000 C   0  0
   29.9600  -11.2700    0.0000 C   0  0
   31.2200  -13.3700    0.0000 C   0  0
   31.2200  -11.9700    0.0000 N   0  0
   32.4100  -11.2700    0.0000 C   0  0
   33.6000  -11.9700    0.0000 C   0  0
   34.7900  -11.2700    0.0000 O   0  0
   36.0500  -11.9700    0.0000 C   0  0
   37.2400  -11.2700    0.0000 C   0  0
   36.0500  -13.3700    0.0000 O   0  0
   38.5700  -11.9700    0.0000 C   0  0
   39.9000  -11.2700    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
  6  9  1  0
  8 11  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 33  2  0
 26 27  1  0
 31 32  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Source_Id>
C07956

> <Synonyms>
Fluphenazine depot
 Fluphenazine decanoate
 Prolixin decanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluphenazine depot

> <Canonical_Smiles>
CCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
5115

> <Molecular_Formula>
C26H32F3N3O2S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.2167326

$$$$

  SciTegic01210910582D

  6  3  0  0  0  0            999 V2000
   25.5499  -18.2626    0.0000 C   0  0
   25.5558  -16.8605    0.0000 O   0  0
   24.3347  -18.9579    0.0000 O   0  5
   26.7592  -18.9637    0.0000 O   0  5
   24.4865  -21.1546    0.0000 Li  0  3
   27.0339  -21.2949    0.0000 Li  0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <Source_Id>
C07964
D00801

> <Synonyms>
Lithium carbonate
Lithium carbonate (JP15/USP)
 Eskalith (TN)
 Lithobid (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lithium carbonate

> <Canonical_Smiles>
[Li+].[Li+].[O-]C(=O)[O-]

> <MMDid>
5116

> <Molecular_Formula>
CLi2O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
2

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.016753

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   23.1371  -17.4663    0.0000 C   0  0
   21.9311  -16.7672    0.0000 C   0  0
   23.2012  -18.8529    0.0000 C   0  0
   24.3371  -16.7615    0.0000 C   0  0
   20.7252  -17.4663    0.0000 C   0  0  2  0  0  0
   24.3371  -19.5520    0.0000 C   0  0
   25.5431  -17.4606    0.0000 C   0  0
   20.7252  -18.8586    0.0000 N   0  0
   19.5133  -16.7672    0.0000 C   0  0
   25.5431  -18.8529    0.0000 C   0  0
   19.5832  -19.6277    0.0000 S   0  0
   18.3073  -17.4663    0.0000 O   0  0
   19.5133  -15.3749    0.0000 O   0  0
   26.7490  -19.5520    0.0000 O   0  0
   18.3073  -18.8586    0.0000 C   0  0
   20.7835  -20.5016    0.0000 O   0  0
   18.4531  -20.4957    0.0000 O   0  0
   27.9607  -18.8529    0.0000 C   0  0
   17.1016  -19.5577    0.0000 C   0  0
   29.1667  -19.5520    0.0000 C   0  0
   15.8956  -18.8586    0.0000 C   0  0
   30.3727  -18.8529    0.0000 C   0  0
   14.6896  -19.5577    0.0000 C   0  0
   31.5786  -19.5520    0.0000 C   0  0
   32.7846  -18.8529    0.0000 C   0  0
   33.9848  -19.5520    0.0000 C   0  0
   32.7788  -17.4606    0.0000 C   0  0
   35.1907  -18.8529    0.0000 C   0  0
   33.9848  -16.7615    0.0000 C   0  0
   35.1907  -17.4606    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  6
  5  9  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 11 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
  7 10  1  0
 29 30  1  0
M  END
> <Source_Id>
C07965
DB00775

> <Synonyms>
Tirofiban
Tirofiban

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tirofiban

> <Canonical_Smiles>
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O

> <MMDid>
5117

> <Molecular_Formula>
C22H36N2O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.234494

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   24.6761  -15.9195    0.0000 C   0  0
   24.6819  -17.3302    0.0000 C   0  0
   23.4578  -15.2259    0.0000 C   0  0
   25.8886  -15.2142    0.0000 C   0  0
   23.4635  -18.0414    0.0000 C   0  0
   25.8828  -18.0181    0.0000 C   0  0
   22.2569  -15.9254    0.0000 C   0  0
   23.4519  -13.8209    0.0000 C   0  0
   27.1010  -15.9195    0.0000 C   0  0
   25.8712  -13.8209    0.0000 C   0  0
   22.2511  -17.3360    0.0000 N   0  0
   23.4578  -19.4405    0.0000 C   0  0
   27.0953  -17.3243    0.0000 C   0  0
   21.0385  -15.2259    0.0000 C   0  0
   22.2452  -13.1273    0.0000 O   0  0
   28.3077  -15.2083    0.0000 C   0  0
   27.0778  -13.1156    0.0000 C   0  0
   22.2511  -20.1400    0.0000 C   0  0
   24.6761  -20.1400    0.0000 C   0  0
   28.3077  -18.0122    0.0000 C   0  0  2  0  0  0
   21.0385  -13.8209    0.0000 C   0  0
   19.8261  -15.9312    0.0000 C   0  0
   22.2394  -11.7340    0.0000 C   0  0
   28.3077  -13.8093    0.0000 C   0  0
   29.5203  -17.3186    0.0000 C   0  0
   28.3077  -19.4229    0.0000 O   0  0
   29.5203  -13.1040    0.0000 F   0  0
   30.7327  -18.0064    0.0000 C   0  0  2  0  0  0
   31.9337  -17.3069    0.0000 C   0  0
   30.7327  -19.4055    0.0000 O   0  0
   33.1461  -18.0005    0.0000 C   0  0
   33.1520  -19.3996    0.0000 O   0  0
   34.3587  -17.3010    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  2  0
 20 25  1  0
 20 26  1  6
 24 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  6
 29 31  1  0
 31 32  2  0
 31 33  1  0
  7 11  2  0
 17 24  1  0
M  END
> <Source_Id>
C07966
DB00439

> <Synonyms>
Cerivastatin
Cerivastatin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cerivastatin

> <Canonical_Smiles>
COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C

> <MMDid>
5118

> <Molecular_Formula>
C26H34FNO5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.2421022

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   23.9182  -14.7799    0.0000 C   0  0
   25.1300  -14.0834    0.0000 S   0  0
   22.7124  -14.0774    0.0000 C   0  0
   23.9182  -16.1791    0.0000 C   0  0
   26.3418  -14.7799    0.0000 C   0  0
   21.4947  -14.7799    0.0000 C   0  0
   22.7124  -12.6784    0.0000 O   0  0
   22.7124  -16.8816    0.0000 C   0  0
   27.5535  -14.0834    0.0000 C   0  0
   26.3358  -16.1791    0.0000 C   0  0
   21.4947  -16.1791    0.0000 C   0  0
   20.2829  -14.0774    0.0000 Cl  0  0
   22.7124  -18.2806    0.0000 Cl  0  0
   28.7653  -14.7799    0.0000 C   0  0
   27.5535  -12.6784    0.0000 O   0  0
   27.5476  -16.8816    0.0000 C   0  0
   28.7653  -16.1849    0.0000 C   0  0
   29.9771  -14.0834    0.0000 Cl  0  0
   27.5476  -18.2806    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 14 17  1  0
 14 18  1  0
 16 19  1  0
  8 11  1  0
 16 17  2  0
M  END
> <Source_Id>
C07967
D00802
DB04813

> <Synonyms>
Bithionol
Bithionol (JAN/INN)
 Bithin (TN)
Bithionol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Bithionol

> <Canonical_Smiles>
Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O

> <MMDid>
5119

> <Molecular_Formula>
C12H6Cl4O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.88426184

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   26.4146  -18.0958    0.0000 N   0  0
   27.6254  -17.4031    0.0000 C   0  0
   26.4146  -19.4990    0.0000 C   0  0
   25.2094  -17.4031    0.0000 C   0  0
   28.8365  -18.1017    0.0000 N   0  0
   27.6254  -16.0001    0.0000 O   0  0
   25.2094  -20.2034    0.0000 C   0  0
   23.9926  -18.0958    0.0000 C   0  0
   28.8365  -19.4990    0.0000 C   0  0
   30.0474  -17.4031    0.0000 C   0  0
   23.9926  -19.4990    0.0000 N   0  0
   30.0474  -20.2034    0.0000 C   0  0
   31.2642  -18.1017    0.0000 C   0  0
   22.7758  -20.2034    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  8 11  1  0
M  END
> <Source_Id>
C07968
D07825
DB00711

> <Synonyms>
Diethylcarbamazine
 N,N-Diethyl-4-methyl-1-piperazinecarboxamide
Diethylcarbamazine (INN)
 Camin (TN)
Diethylcarbamazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Diethylcarbamazine

> <Canonical_Smiles>
CCN(CC)C(=O)N1CCN(C)CC1

> <MMDid>
5120

> <Molecular_Formula>
C10H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.168462

$$$$

  SciTegic01210910582D

123135  0  0  0  0            999 V2000
   -1.0241   -0.6414    0.0000 C   0  0  2  0  0  0
   -1.0241   -1.0379    0.0000 C   0  0
   -1.3621   -0.4448    0.0000 O   0  0
   -0.6793   -0.8414    0.0000 O   0  0
   -1.0241   -0.2483    0.0000 C   0  0
   -1.3690   -1.2345    0.0000 C   0  0  2  0  0  0
   -1.7069   -0.6379    0.0000 C   0  0  1  0  0  0
   -0.3379   -0.6448    0.0000 C   0  0  1  0  0  0
   -0.6793   -0.0517    0.0000 C   0  0
   -1.7103   -1.0310    0.0000 C   0  0
   -1.3724   -1.6276    0.0000 O   0  0
   -2.0483   -0.4379    0.0000 C   0  0
   -0.3345   -0.2483    0.0000 C   0  0  2  0  0  0
    0.0069   -0.8414    0.0000 C   0  0
   -1.7172   -1.8172    0.0000 C   0  0
   -2.3931   -0.6345    0.0000 C   0  0
    0.0069   -0.0517    0.0000 C   0  0
    0.3483   -0.6448    0.0000 C   0  0
    0.0069   -1.2379    0.0000 C   0  0
   -1.7172   -2.2103    0.0000 C   0  0  1  0  0  0
   -2.0552   -1.6207    0.0000 O   0  0
   -2.7345   -0.4379    0.0000 C   0  0
    0.6931   -0.8448    0.0000 C   0  0
   -2.0517   -2.4035    0.0000 C   0  0  1  0  0  0
   -1.3793   -2.4069    0.0000 C   0  0
   -3.0759   -0.6345    0.0000 C   0  0  1  0  0  0
   -2.7345   -0.0414    0.0000 C   0  0
   -2.0517   -2.7966    0.0000 C   0  0  2  0  0  0
   -2.3931   -2.2034    0.0000 C   0  0
   -2.0552   -2.0035    0.0000 O   0  0
   -1.3793   -2.7966    0.0000 C   0  0
   -3.4207   -0.4379    0.0000 O   0  0
   -3.0759   -1.0310    0.0000 C   0  0  2  0  0  0
   -2.7379   -2.7966    0.0000 O   0  0
   -1.7172   -2.9897    0.0000 C   0  0  1  0  0  0
   -2.7379   -2.4035    0.0000 C   0  0
   -2.3931   -1.8172    0.0000 C   0  0
   -1.0345   -2.9931    0.0000 C   0  0
   -3.8828   -0.4379    0.0000 C   0  0  1  0  0  0
   -2.7345   -1.2276    0.0000 C   0  0
   -3.4207   -1.2310    0.0000 C   0  0
   -1.7207   -3.3862    0.0000 O   0  0
   -2.7345   -1.6207    0.0000 C   0  0
   -3.8828   -0.0448    0.0000 C   0  0
   -4.2241   -0.6379    0.0000 O   0  0
   -4.2241    0.1552    0.0000 C   0  0  1  0  0  0
   -4.5724   -0.4379    0.0000 C   0  0  2  0  0  0
   -4.5724   -0.0448    0.0000 C   0  0  2  0  0  0
   -4.2241    0.5517    0.0000 O   0  0
   -4.9138   -0.6379    0.0000 C   0  0
   -4.9138    0.1552    0.0000 O   0  0
   -3.8828    0.7483    0.0000 C   0  0
   -5.3138    0.1586    0.0000 C   0  0  1  0  0  0
   -5.3138    0.5552    0.0000 C   0  0
   -5.6552   -0.0414    0.0000 O   0  0
   -5.6586    0.7483    0.0000 C   0  0  1  0  0  0
   -5.9966    0.1552    0.0000 C   0  0  2  0  0  0
   -6.0000    0.5517    0.0000 C   0  0  2  0  0  0
   -5.6586    1.1448    0.0000 O   0  0
   -6.3414   -0.0448    0.0000 C   0  0
   -6.3448    0.7448    0.0000 O   0  0
   -5.3172    1.3483    0.0000 C   0  0
    4.5621    1.0483    0.0000 C   0  0  2  0  0  0
    4.5586    0.6517    0.0000 C   0  0
    4.2241    1.2483    0.0000 O   0  0
    4.9034    0.8517    0.0000 O   0  0
    4.5621    1.4414    0.0000 C   0  0
    4.2138    0.4586    0.0000 C   0  0  2  0  0  0
    3.8793    1.0517    0.0000 C   0  0  1  0  0  0
    5.2483    1.0448    0.0000 C   0  0  1  0  0  0
    4.9034    1.6414    0.0000 C   0  0
    3.8759    0.6586    0.0000 C   0  0
    4.2103    0.0655    0.0000 O   0  0
    3.5345    1.2517    0.0000 C   0  0
    5.2483    1.4414    0.0000 C   0  0  2  0  0  0
    5.5897    0.8483    0.0000 C   0  0
    3.8690   -0.1276    0.0000 C   0  0
    3.1931    1.0552    0.0000 C   0  0
    5.5931    1.6414    0.0000 C   0  0
    5.5897    0.4517    0.0000 C   0  0
    5.9310    1.0448    0.0000 C   0  0
    3.8690   -0.5172    0.0000 C   0  0  1  0  0  0
    3.5276    0.0690    0.0000 O   0  0
    2.8517    1.2552    0.0000 C   0  0
    3.5310   -0.7103    0.0000 C   0  0  1  0  0  0
    4.2069   -0.7138    0.0000 C   0  0
    2.5069    1.0552    0.0000 C   0  0  1  0  0  0
    2.8517    1.6517    0.0000 C   0  0
    3.5310   -1.1069    0.0000 C   0  0  2  0  0  0
    3.1931   -0.5138    0.0000 C   0  0
    3.5276   -0.3138    0.0000 O   0  0
    4.2069   -1.1035    0.0000 C   0  0
    2.1621    1.2552    0.0000 O   0  0
    2.5069    0.6586    0.0000 C   0  0  2  0  0  0
    2.8483   -1.1069    0.0000 O   0  0
    3.8690   -1.3000    0.0000 C   0  0  1  0  0  0
    2.8483   -0.7103    0.0000 C   0  0
    3.1897   -0.1276    0.0000 C   0  0
    4.5483   -1.3035    0.0000 C   0  0
    1.7000    1.2517    0.0000 C   0  0  1  0  0  0
    2.8517    0.4621    0.0000 C   0  0
    2.1621    0.4621    0.0000 C   0  0
    3.8655   -1.6965    0.0000 O   0  0
    2.8483    0.0690    0.0000 C   0  0
    1.7000    1.6483    0.0000 C   0  0
    1.3586    1.0517    0.0000 O   0  0
    1.3586    1.8448    0.0000 C   0  0  1  0  0  0
    1.0138    1.2517    0.0000 C   0  0  2  0  0  0
    1.0138    1.6483    0.0000 C   0  0  2  0  0  0
    1.3586    2.2414    0.0000 O   0  0
    0.6690    1.0517    0.0000 C   0  0
    0.6690    1.8448    0.0000 O   0  0
    1.7000    2.4414    0.0000 C   0  0
    0.2724    1.8483    0.0000 C   0  0  1  0  0  0
    0.2690    2.2448    0.0000 C   0  0
   -0.0724    1.6483    0.0000 O   0  0
   -0.0759    2.4414    0.0000 C   0  0  1  0  0  0
   -0.4138    1.8448    0.0000 C   0  0  2  0  0  0
   -0.4172    2.2414    0.0000 C   0  0  2  0  0  0
   -0.0793    2.8379    0.0000 O   0  0
   -0.7552    1.6448    0.0000 C   0  0
   -0.7586    2.4379    0.0000 O   0  0
    0.2655    3.0379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  0
  8 13  1  0
  8 14  1  1
 11 15  1  0
 12 16  1  0
 13 17  1  6
 14 18  1  0
 14 19  1  0
 20 15  1  6
 15 21  2  0
 16 22  2  0
 18 23  1  0
 20 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 24 29  1  0
 24 30  1  6
 25 31  2  0
 26 32  1  6
 26 33  1  0
 28 34  1  1
 28 35  1  0
 29 36  1  0
 29 37  2  0
 31 38  1  0
 39 32  1  6
 33 40  1  0
 33 41  1  6
 35 42  1  1
 37 43  1  0
 39 44  1  0
 39 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  1  1
 48 51  1  6
 49 52  1  0
 53 51  1  6
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 56 58  1  0
 56 59  1  1
 57 60  1  1
 58 61  1  6
 59 62  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  6
 63 67  1  1
 64 68  1  0
 69 65  1  1
 66 70  1  0
 67 71  1  0
 68 72  1  0
 68 73  1  1
 69 74  1  0
 70 75  1  0
 70 76  1  1
 73 77  1  0
 74 78  1  0
 75 79  1  6
 76 80  1  0
 76 81  1  0
 82 77  1  6
 77 83  2  0
 78 84  2  0
 82 85  1  0
 82 86  1  0
 84 87  1  0
 84 88  1  0
 85 89  1  0
 85 90  1  0
 85 91  1  6
 86 92  2  0
 87 93  1  6
 87 94  1  0
 89 95  1  1
 89 96  1  0
 90 97  1  0
 90 98  2  0
 92 99  1  0
100 93  1  6
 94101  1  0
 94102  1  6
 96103  1  1
 98104  1  0
100105  1  0
100106  1  0
105107  1  0
106108  1  0
107109  1  0
107110  1  1
108111  1  1
109112  1  6
110113  1  0
114112  1  6
114115  1  0
114116  1  0
115117  1  0
116118  1  0
117119  1  0
117120  1  1
118121  1  1
119122  1  6
120123  1  0
  7 10  1  0
  9 13  1  0
 31 35  1  0
 34 36  1  0
 40 43  2  0
 47 48  1  0
 57 58  1  0
 69 72  1  0
 71 75  1  0
 92 96  1  0
 95 97  1  0
101104  2  0
108109  1  0
118119  1  0
M  END
> <Source_Id>
C07970
DB00602

> <Synonyms>
Ivermectin
Ivermectin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ivermectin

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C
)O2.CO[C@H]8C[C@H](O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(CC[C@H](C)[C@H](O%14)C(C)C)C%13)[C@]%11%12O
)C)O[C@@H](C)[C@@H]8O

> <MMDid>
5121

> <Molecular_Formula>
C95H146O28

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1735.00007

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   23.6267  -16.3786    0.0000 C   0  0
   22.2173  -16.3786    0.0000 P   0  0
   24.3225  -17.5892    0.0000 C   0  0
   24.3225  -15.1681    0.0000 O   0  0
   20.8138  -16.3786    0.0000 O   0  0
   22.2173  -17.7880    0.0000 O   0  0
   22.2173  -14.9751    0.0000 O   0  0
   23.6267  -18.7998    0.0000 Cl  0  0
   25.7203  -17.5892    0.0000 Cl  0  0
   25.3109  -18.5774    0.0000 Cl  0  0
   20.1237  -15.1681    0.0000 C   0  0
   21.0068  -18.4838    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
M  END
> <Source_Id>
C07971
D00805
D06481

> <Synonyms>
Metrifonate
 Trichlorfon
Metrifonate (USP/INN)
Trichlorfon (USAN)
 Trichlorofon (TN)

> <Source>
KEGG_Compound
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Metrifonate

> <Canonical_Smiles>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl

> <MMDid>
5122

> <Molecular_Formula>
C4H8Cl3O4P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.92258013

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   20.0317  -16.6816    0.0000 C   0  0
   20.0317  -18.0785    0.0000 C   0  0
   21.2481  -15.9832    0.0000 N   0  0
   21.2481  -18.7827    0.0000 N   0  0
   22.4586  -16.6816    0.0000 C   0  0
   22.4586  -18.0785    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C07973
D00807
DB00592

> <Synonyms>
Piperazine
 Diethylenediamine
Piperazine (USP)
 Vermizine (TN)
Piperazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Piperazine

> <Canonical_Smiles>
C1CNCCN1

> <MMDid>
5123

> <Molecular_Formula>
C4H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.084398

$$$$

  SciTegic01210910582D

 86 93  0  0  0  0            999 V2000
   23.2224  -15.0492    0.0000 C   0  0
   22.0175  -14.3658    0.0000 C   0  0
   24.4270  -14.3479    0.0000 C   0  0
   23.2313  -16.4517    0.0000 C   0  0
   22.0784  -12.9633    0.0000 C   0  0
   20.8127  -15.0670    0.0000 C   0  0
   25.6407  -15.0492    0.0000 N   0  0
   24.4270  -12.9542    0.0000 C   0  0
   22.0264  -17.1619    0.0000 C   0  0
   24.4361  -17.1528    0.0000 S   0  0
   23.2132  -12.2528    0.0000 C   0  0
   20.8647  -12.2528    0.0000 S   0  0
   20.8218  -16.4606    0.0000 C   0  0
   26.8636  -14.3387    0.0000 C   0  0
   23.7348  -18.3577    0.0000 O   0  0
   25.1284  -15.9391    0.0000 O   0  0
   25.6407  -17.8633    0.0000 O   0  0
   19.6510  -11.5606    0.0000 O   0  0
   19.6078  -17.1708    0.0000 S   0  0
   28.0414  -15.0221    0.0000 C   0  0
   26.8547  -12.9453    0.0000 O   0  0
   18.8887  -15.9571    0.0000 O   0  0
   18.3941  -17.8722    0.0000 O   0  0
   20.2912  -18.3756    0.0000 O   0  0
   28.0593  -16.3886    0.0000 C   0  0
   29.2190  -14.3298    0.0000 C   0  0
   29.2190  -17.0540    0.0000 C   0  0
   30.4060  -15.0132    0.0000 C   0  0
   29.1582  -18.4208    0.0000 N   0  0
   30.4060  -16.3797    0.0000 C   0  0
   27.9893  -19.1130    0.0000 C   0  0
   31.5928  -17.0540    0.0000 C   0  0
   27.9893  -20.4796    0.0000 C   0  0
   26.8024  -18.4297    0.0000 O   0  0
   29.1762  -21.1449    0.0000 C   0  0
   26.8116  -21.1449    0.0000 C   0  0
   29.1762  -22.5206    0.0000 C   0  0
   26.8024  -22.5206    0.0000 C   0  0
   30.5838  -23.2757    0.0000 N   0  0
   27.9893  -23.2217    0.0000 C   0  0
   32.3251  -22.6348    0.0000 C   0  0
   33.9855  -23.1654    0.0000 N   0  0
   32.3251  -21.2683    0.0000 O   0  0
   35.5653  -22.5000    0.0000 C   0  0
   35.5653  -21.1424    0.0000 C   0  0
   36.7701  -23.1835    0.0000 C   0  0
   36.7521  -20.4590    0.0000 C   0  0
   37.9299  -22.5000    0.0000 C   0  0
   36.7429  -19.0925    0.0000 C   0  0
   37.9299  -21.1424    0.0000 C   0  0
   35.5384  -18.4003    0.0000 N   0  0
   37.9119  -18.4003    0.0000 O   0  0
   35.5384  -17.0426    0.0000 C   0  0
   36.7342  -16.3772    0.0000 C   0  0
   34.3515  -16.3952    0.0000 C   0  0
   36.7250  -15.0107    0.0000 C   0  0
   34.3426  -15.0195    0.0000 C   0  0
   33.1826  -17.0785    0.0000 C   0  0
   37.8938  -14.3093    0.0000 C   0  0
   35.5204  -14.3273    0.0000 C   0  0
   39.1076  -15.0015    0.0000 N   0  0
   37.8759  -12.9156    0.0000 O   0  0
   40.3124  -14.2824    0.0000 C   0  0
   41.5082  -15.0015    0.0000 C   0  0
   40.3124  -12.8888    0.0000 C   0  0
   42.7219  -14.3004    0.0000 C   0  0
   41.5082  -16.3952    0.0000 C   0  0
   41.5261  -12.2054    0.0000 C   0  0
   42.7311  -12.8977    0.0000 C   0  0
   43.9268  -15.0107    0.0000 C   0  0
   42.7131  -17.0966    0.0000 C   0  0
   40.3036  -17.0874    0.0000 S   0  0
   43.9448  -12.2054    0.0000 S   0  0
   43.9886  -16.4043    0.0000 C   0  0
   39.6202  -15.8737    0.0000 O   0  0
   39.0897  -17.7888    0.0000 O   0  0
   41.0228  -18.2923    0.0000 O   0  0
   45.1765  -11.4951    0.0000 O   0  0
   45.1405  -17.1054    0.0000 S   0  0
   44.4214  -18.3103    0.0000 O   0  0
   45.8239  -15.8917    0.0000 O   0  0
   46.3454  -17.8068    0.0000 O   0  0
   21.5710  -11.0304    0.0000 O   0  0
   20.0867  -13.4781    0.0000 O   0  0
   44.6657  -13.4621    0.0000 O   0  0
   43.2587  -11.0095    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
 10 15  1  0
 10 16  2  0
 10 17  2  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 14 21  2  0
 19 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  1  0
 27 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  2  0
 33 35  2  0
 33 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 47 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 55 58  1  0
 56 59  1  0
 56 60  2  0
 59 61  1  0
 59 62  2  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 64 66  2  0
 64 67  1  0
 65 68  1  0
 66 69  1  0
 66 70  1  0
 67 71  2  0
 67 72  1  0
 69 73  1  0
 70 74  2  0
 72 75  2  0
 72 76  2  0
 72 77  1  0
 73 78  1  0
 74 79  1  0
 79 80  1  0
 79 81  2  0
 79 82  2  0
  8 11  1  0
  9 13  1  0
 28 30  1  0
 38 40  1  0
 48 50  2  0
 57 60  1  0
 68 69  2  0
 71 74  1  0
 12 83  2  0
 12 84  2  0
 73 85  2  0
 73 86  2  0
M  END
> <Source_Id>
C07974
DB04786

> <Synonyms>
Suramin
Suramin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Suramin

> <Canonical_Smiles>
Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c2)C(=O)Nc7ccc(c8cc(cc(c78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
5124

> <Molecular_Formula>
C51H40N6O23S6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
6

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1296.046915

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   28.2800  -17.6400    0.0000 C   0  0
   27.4400  -16.5200    0.0000 C   0  0
   27.7900  -15.1900    0.0000 C   0  0
   29.0500  -14.6300    0.0000 N   0  0
   29.6800  -17.6400    0.0000 C   0  0
   30.3100  -15.2600    0.0000 C   0  0
   30.5900  -16.5900    0.0000 C   0  0
   26.7400  -14.2100    0.0000 C   0  0
   25.4100  -14.6300    0.0000 C   0  0
   25.0600  -15.9600    0.0000 C   0  0
   26.1100  -16.9400    0.0000 C   0  0
   31.9200  -17.0100    0.0000 C   0  0
   32.9700  -16.1000    0.0000 C   0  0
   32.6900  -14.7000    0.0000 C   0  0
   31.3600  -14.2800    0.0000 C   0  0
   29.0500  -13.2300    0.0000 C   0  0
   30.2400  -12.5300    0.0000 C   0  0
   31.4300  -13.2300    0.0000 C   0  0
   32.6900  -12.6000    0.0000 N   0  0
   33.8800  -13.3000    0.0000 C   0  0
   32.6900  -11.2000    0.0000 C   0  0
   35.5600  -15.5400    0.0000 Cl  0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C07982
D00815

> <Synonyms>
Imipramine hydrochloride
Imipramine hydrochloride (JP15/USP)
 Tofranil (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Imipramine hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCCN1c2ccccc2CCc3ccccc13

> <MMDid>
5125

> <Molecular_Formula>
C19H25ClN2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.17062571

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   28.7228  -17.6460    0.0000 C   0  0
   27.5331  -16.9578    0.0000 C   0  0
   28.6937  -19.0225    0.0000 C   0  0
   29.9301  -16.9871    0.0000 C   0  0
   26.3432  -17.6460    0.0000 O   0  0
   27.5331  -15.5814    0.0000 O   0  0
   29.8717  -19.7340    0.0000 C   0  0
   27.4922  -19.6933    0.0000 O   0  0
   31.1024  -17.7044    0.0000 C   0  0
   24.5293  -16.7420    0.0000 Mg  0  0
   31.0733  -19.0749    0.0000 C   0  0
   23.1587  -17.6753    0.0000 O   0  0
   21.9689  -18.3576    0.0000 C   0  0
   21.9689  -19.7340    0.0000 C   0  0
   20.7850  -17.6753    0.0000 O   0  0
   23.1587  -20.4222    0.0000 C   0  0
   20.7791  -20.4222    0.0000 C   0  0
   23.1587  -21.7987    0.0000 C   0  0
   24.3426  -19.7340    0.0000 O   0  0
   20.7791  -21.7987    0.0000 C   0  0
   21.9689  -22.4869    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
  9 11  2  0
 20 21  1  0
M  END
> <Source_Id>
C07995

> <Synonyms>
Magnesium salicylate
 Magnesium salicylate anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium salicylate

> <Canonical_Smiles>
Oc1ccccc1C(=O)O[Mg]OC(=O)c2ccccc2O

> <MMDid>
5126

> <Molecular_Formula>
C14H10MgO6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.952208

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   20.9285  -10.7739    0.0000 C   0  0
   20.9285  -12.1733    0.0000 C   0  0
   22.1403  -12.8729    0.0000 O   0  0
   23.3523  -12.1733    0.0000 C   0  0
   23.3523  -10.7739    0.0000 C   0  0
   22.1403  -10.0742    0.0000 O   0  0
   24.5641  -12.8729    0.0000 C   0  0
   25.7760  -12.1733    0.0000 C   0  0
   25.7760  -10.7739    0.0000 C   0  0
   24.5641  -10.0742    0.0000 C   0  0
   26.9879  -12.8729    0.0000 C   0  0  1  0  0  0
   28.1998  -12.1733    0.0000 N   0  0
   28.1998  -10.7739    0.0000 C   0  0
   26.9879  -10.0742    0.0000 C   0  0
   26.9879  -14.2724    0.0000 C   0  0
   28.1998  -14.9721    0.0000 C   0  0
   29.4116  -14.2724    0.0000 C   0  0
   29.4116  -12.8729    0.0000 C   0  0
   28.1998  -16.3714    0.0000 C   0  0
   29.4116  -17.0711    0.0000 C   0  0  1  0  0  0
   30.6235  -14.9721    0.0000 C   0  0
   31.8581  -14.2590    0.0000 C   0  0
   28.1998  -17.7708    0.0000 N   0  0
   28.1998  -19.1702    0.0000 C   0  0
   29.4116  -19.8698    0.0000 C   0  0
   30.6235  -19.1702    0.0000 C   0  0
   30.6235  -17.7708    0.0000 C   0  0
   31.8354  -19.8698    0.0000 C   0  0
   33.0473  -19.1702    0.0000 C   0  0
   33.0473  -17.7708    0.0000 C   0  0
   31.8354  -17.0711    0.0000 C   0  0
   34.2592  -19.8698    0.0000 O   0  0
   35.4710  -19.1702    0.0000 C   0  0
   35.4710  -17.7708    0.0000 C   0  0
   34.2592  -17.0711    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  1  0
 16 19  1  0
 20 19  1  6
 17 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 27 31  2  0
 29 32  1  0
 32 33  1  0
 34 35  1  0
 30 35  1  0
M  END
> <Source_Id>
C07996

> <Synonyms>
Dehydroemetine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydroemetine

> <Canonical_Smiles>
CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc23)C[C@@H]4N(CCc5cc(OC)c(OC)cc45)C1

> <MMDid>
5127

> <Molecular_Formula>
C29H38N2O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.283158

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   28.8680  -15.4000    0.0000 C   0  0
   30.0777  -16.1013    0.0000 C   0  0
   28.8563  -13.9974    0.0000 C   0  0
   27.6643  -16.1013    0.0000 C   0  0
   28.8563  -16.7909    0.0000 N   0  0
   31.2874  -15.4000    0.0000 C   0  0
   30.0720  -13.2845    0.0000 O   0  0
   27.6349  -13.3078    0.0000 O   0  0
   26.4486  -15.4058    0.0000 F   0  0
   27.6643  -17.5039    0.0000 F   0  0
   32.5031  -16.1013    0.0000 C   0  0
   33.7128  -15.4000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  6 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C07997
DIFLUOROMETHYLORNITHINE
DB03856

> <Synonyms>
Eflornithine
 DL-Ornithine, 2-(difluoromethyl)-
difluoromethylornithine
Alpha-Difluoromethylornithine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Eflornithine

> <Canonical_Smiles>
NCCCC(N)(C(F)F)C(=O)O

> <MMDid>
5128

> <Molecular_Formula>
C6H12F2N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.0866844

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   34.3700  -14.3500    0.0000 C   0  0
   34.3700  -15.7500    0.0000 N   0  0
   33.1800  -16.4500    0.0000 N   0  0
   31.9900  -15.8200    0.0000 C   0  0
   30.8000  -16.4500    0.0000 C   0  0
   29.6800  -15.6800    0.0000 O   0  0
   28.5600  -16.4500    0.0000 C   0  0
   28.9800  -17.7800    0.0000 C   0  0
   30.3100  -17.7800    0.0000 C   0  0
   27.3000  -15.7500    0.0000 N   0  3
   26.1100  -16.4500    0.0000 O   0  5
   27.3000  -14.3500    0.0000 O   0  0
   35.7700  -16.2400    0.0000 C   0  0
   36.5400  -15.0500    0.0000 C   0  0
   35.7700  -13.9300    0.0000 O   0  0
   33.2500  -13.5100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
  1 15  1  0
  1 16  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source_Id>
C07999

> <Synonyms>
Furazolidone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furazolidone

> <Canonical_Smiles>
[O-][N+](=O)c1oc(\C=N\N2CCOC2=O)cc1

> <MMDid>
5129

> <Molecular_Formula>
C8H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.038572

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   26.3200  -17.3600    0.0000 N   0  0
   26.3200  -18.7600    0.0000 C   0  0
   27.5100  -19.4600    0.0000 N   0  0
   28.7000  -18.7600    0.0000 C   0  0
   28.7000  -17.3600    0.0000 N   0  0
   27.5100  -16.6600    0.0000 C   0  0
   27.5100  -15.2600    0.0000 N   0  0
   25.1300  -19.4600    0.0000 N   0  0
   29.9600  -19.4600    0.0000 N   0  0
   31.1500  -18.7600    0.0000 C   0  0
   31.1500  -17.3600    0.0000 C   0  0
   32.3400  -19.4600    0.0000 C   0  0
   33.6000  -18.7600    0.0000 C   0  0
   33.6000  -17.3600    0.0000 C   0  0
   32.3400  -16.6600    0.0000 C   0  0
   34.7900  -16.6600    0.0000 As  0  0
   34.7900  -15.2600    0.0000 S   0  0
   36.2600  -17.0800    0.0000 S   0  0
   36.9600  -15.9600    0.0000 C   0  0
   36.1200  -14.8400    0.0000 C   0  0
   38.3600  -15.9600    0.0000 C   0  0
   39.0600  -17.1500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
  9 10  1  0
M  END
> <Source_Id>
C08001

> <Synonyms>
Melarsoprol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melarsoprol

> <Canonical_Smiles>
Nc1nc(N)nc(Nc2ccc(cc2)[As]3SCC(CO)S3)n1

> <MMDid>
5130

> <Molecular_Formula>
C12H15AsN6OS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.9964724

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   34.3700  -16.0300    0.0000 C   0  0
   34.3700  -17.4300    0.0000 N   0  0
   33.1800  -18.1300    0.0000 N   0  0
   31.9900  -17.4300    0.0000 C   0  0
   30.8000  -18.1300    0.0000 C   0  0
   29.6800  -17.2900    0.0000 O   0  0
   28.4900  -18.1300    0.0000 C   0  0
   28.9100  -19.4600    0.0000 C   0  0
   30.3100  -19.4600    0.0000 C   0  0
   27.3000  -17.4300    0.0000 N   0  3
   26.0400  -18.1300    0.0000 O   0  5
   27.3000  -16.0300    0.0000 O   0  0
   35.6300  -18.1300    0.0000 C   0  0
   36.8200  -17.4300    0.0000 C   0  0
   36.8200  -16.0300    0.0000 S   0  0
   35.6300  -15.3300    0.0000 C   0  0
   35.6300  -19.5300    0.0000 C   0  0
   38.0800  -16.7300    0.0000 O   0  0
   37.5200  -14.7700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 16  1  0
 13 17  1  0
 15 18  2  0
 15 19  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source_Id>
C08002

> <Synonyms>
Nifurtimox

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nifurtimox

> <Canonical_Smiles>
CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-]

> <MMDid>
5131

> <Molecular_Formula>
C10H13N3O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.057593

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   28.4066  -16.4160    0.0000 N   0  0
   27.1765  -17.0982    0.0000 C   0  0
   29.6073  -17.1389    0.0000 C   0  0
   28.4240  -15.0170    0.0000 C   0  0
   27.1706  -18.5030    0.0000 C   0  0
   25.9756  -16.3870    0.0000 C   0  0
   28.3832  -17.8094    0.0000 C   0  0
   29.5899  -18.5380    0.0000 C   0  0
   30.8314  -16.4510    0.0000 C   0  0
   27.2115  -14.3058    0.0000 C   0  0
   29.6423  -14.3408    0.0000 O   0  0
   25.9582  -19.1908    0.0000 C   0  0
   24.7573  -17.0806    0.0000 C   0  0
   28.3656  -19.2083    0.0000 O   0  0
   30.7907  -19.2549    0.0000 C   0  0
   32.0381  -17.1739    0.0000 C   0  0
   26.0048  -14.9821    0.0000 C   0  0
   24.7456  -18.4856    0.0000 N   0  0
   29.5723  -19.9078    0.0000 C   0  0
   32.0907  -18.5730    0.0000 C   0  0
   23.5389  -19.1908    0.0000 C   0  0
   22.3381  -18.4796    0.0000 C   0  0
   21.1140  -19.1618    0.0000 N   0  0
   19.9888  -18.3223    0.0000 C   0  0
   20.6593  -20.4849    0.0000 N   0  0
   18.8347  -19.1268    0.0000 N   0  0
   20.0238  -16.9232    0.0000 O   0  0
   19.2602  -20.5375    0.0000 N   0  0
   17.6454  -18.4039    0.0000 C   0  0
   16.4272  -19.0859    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 13 18  1  0
 16 20  2  0
 26 28  1  0
M  END
> <Source_Id>
C08005
D07122
DB00802

> <Synonyms>
Alfentanil
Alfentanil (INN)
 Rapifen (TN)
Alfentanil

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Alfentanil

> <Canonical_Smiles>
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)c3ccccc3)C1=O

> <MMDid>
5132

> <Molecular_Formula>
C21H32N6O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.253589

$$$$

  SciTegic01210910582D

 34 40  0  0  1  0            999 V2000
    7.2100   -9.6600    0.0000 C   0  0
    7.2100  -11.0600    0.0000 C   0  0
    8.4000  -11.7600    0.0000 C   0  0
    9.6600  -11.0600    0.0000 C   0  0
    9.6600   -9.6600    0.0000 C   0  0
    8.4000   -8.9600    0.0000 C   0  0
    8.4000  -13.1600    0.0000 C   0  0  2  0  0  0
    9.6600  -13.8600    0.0000 C   0  0  1  0  0  0
   10.8500  -13.1600    0.0000 C   0  0  1  0  0  0
   10.8500  -11.7600    0.0000 C   0  0
    7.2100  -13.8600    0.0000 C   0  0  2  0  0  0
    7.2100  -15.2600    0.0000 C   0  0  2  0  0  0
    8.4000  -15.9600    0.0000 C   0  0  2  0  0  0
    9.6600  -15.2600    0.0000 C   0  0
    6.0200   -8.9600    0.0000 C   0  0
    6.3700  -12.6000    0.0000 O   0  0
    8.9600  -15.0500    0.0000 C   0  0
    7.9100  -14.0700    0.0000 C   0  0
    9.6600  -12.4600    0.0000 C   0  0
   12.0400  -13.8600    0.0000 N   0  0
   12.0400  -12.4600    0.0000 C   0  0
   13.2300  -13.1600    0.0000 C   0  0
   14.4200  -13.8600    0.0000 C   0  0
    6.0200  -15.9600    0.0000 O   0  0
    8.4000  -17.3600    0.0000 C   0  0
    4.8300  -15.2600    0.0000 C   0  0
   15.0895  -15.0674    0.0000 C   0  0
   15.8006  -13.8615    0.0000 C   0  0
    8.4000  -18.7600    0.0000 O   0  0
    7.0000  -17.3600    0.0000 C   0  0
   10.2900  -17.3600    0.0000 C   0  0
   11.6900  -17.3600    0.0000 C   0  0
   10.2900  -15.9600    0.0000 C   0  0
   10.2900  -18.7600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
  1 15  1  0
 11 16  1  6
 16  2  1  0
  8 17  1  6
 18 17  1  0
  7 19  1  1
  9 20  1  1
 19 21  1  0
 20 22  1  0
 22 23  1  0
 20 21  1  1
 12 24  1  1
 12 18  1  6
 13 25  1  6
 24 26  1  0
 23 27  1  0
 23 28  1  0
 27 28  1  0
 25 29  1  0
 25 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source_Id>
C08007

> <Synonyms>
Buprenorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Buprenorphine

> <Canonical_Smiles>
CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]4Cc5ccc(C)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56

> <MMDid>
5133

> <Molecular_Formula>
C30H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.324294

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   28.8400  -16.0300    0.0000 C   0  0  2  0  0  0
   27.6500  -15.3300    0.0000 C   0  0
   30.0300  -15.3300    0.0000 C   0  0  1  0  0  0
   30.0300  -16.7300    0.0000 C   0  0
   28.8400  -17.4300    0.0000 C   0  0
   27.6500  -13.9300    0.0000 C   0  0
   26.4600  -16.0300    0.0000 C   0  0
   30.0300  -13.9300    0.0000 C   0  0  2  0  0  0
   31.3600  -16.7300    0.0000 C   0  0
   28.8400  -13.2300    0.0000 C   0  0
   26.4600  -13.2300    0.0000 C   0  0
   25.2000  -15.3300    0.0000 C   0  0
   31.2200  -13.2300    0.0000 C   0  0
   32.4100  -15.7500    0.0000 C   0  0
   25.2000  -13.9300    0.0000 C   0  0
   24.0100  -16.0300    0.0000 O   0  0
   32.4100  -13.9300    0.0000 C   0  0
   31.2453  -16.0251    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  8 10  1  0
 12 15  2  0
 14 17  1  0
  3 18  1  1
M  END
> <Source_Id>
C08010

> <Synonyms>
Dezocine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dezocine

> <Canonical_Smiles>
C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)[C@H]2N

> <MMDid>
5134

> <Molecular_Formula>
C16H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.177964

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   28.9800  -18.7600    0.0000 C   0  0
   28.9800  -20.0900    0.0000 C   0  0
   30.1700  -20.7900    0.0000 C   0  0
   31.3600  -20.0900    0.0000 C   0  0
   31.3600  -18.7600    0.0000 C   0  0
   30.1700  -18.0600    0.0000 C   0  0
   33.7400  -20.0900    0.0000 C   0  0
   33.7400  -18.7600    0.0000 C   0  0
   32.5500  -18.0600    0.0000 C   0  0
   34.8600  -20.7900    0.0000 C   0  0
   36.0500  -20.0900    0.0000 C   0  0
   36.0500  -18.7600    0.0000 C   0  0
   34.8600  -18.0600    0.0000 C   0  0
   32.5500  -16.6600    0.0000 C   0  0
   33.7400  -16.0300    0.0000 C   0  0  1  0  0  0
   30.5200  -16.9400    0.0000 C   0  0  1  0  0  0
   34.8600  -16.6600    0.0000 C   0  0
   33.7400  -14.6300    0.0000 N   0  0
   34.8600  -13.9300    0.0000 C   0  0
   32.4800  -13.9300    0.0000 C   0  0
   30.5200  -15.6100    0.0000 O   0  0
   29.3300  -17.6400    0.0000 C   0  0
   28.2100  -16.9400    0.0000 C   0  0
   29.3300  -14.9100    0.0000 C   0  0
   28.1400  -15.6100    0.0000 C   0  0
   29.3300  -13.5100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
  9 16  1  0
 15 17  1  0
 15 18  1  6
 18 19  1  0
 18 20  1  0
 16 21  1  6
 16 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C08012
DB01522

> <Synonyms>
Levomethadyl acetate
 LAAM
Betacetylmethadol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Levomethadyl acetate

> <Canonical_Smiles>
CC[C@H](OC(=O)C)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
5135

> <Molecular_Formula>
C23H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.235479

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   24.4602  -19.7625    0.0000 C   0  0  2  0  0  0
   25.6370  -20.4324    0.0000 C   0  0  2  0  0  0
   24.4543  -18.3992    0.0000 C   0  0
   25.6312  -19.0750    0.0000 C   0  0
   23.2892  -20.4440    0.0000 C   0  0
   26.8080  -19.7508    0.0000 C   0  0  1  0  0  0
   25.6429  -21.7840    0.0000 C   0  0
   25.6312  -17.7233    0.0000 C   0  0
   23.2716  -17.7233    0.0000 C   0  0
   27.9675  -19.0691    0.0000 C   0  0
   23.3008  -21.7957    0.0000 C   0  0
   26.8080  -18.3932    0.0000 C   0  0
   27.9733  -20.4266    0.0000 N   0  0
   24.4776  -22.4715    0.0000 C   0  0
   25.6312  -16.3658    0.0000 C   0  0
   23.2716  -16.3658    0.0000 C   0  0
   29.3366  -20.4266    0.0000 C   0  0
   24.4543  -15.6783    0.0000 C   0  0
   22.0889  -15.6783    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  9 16  2  0
 13 17  1  0
 15 18  2  0
 16 19  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 16 18  1  0
M  END
> <Source_Id>
C08014
DB00854

> <Synonyms>
Levorphanol
Levorphanol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Levorphanol

> <Canonical_Smiles>
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34

> <MMDid>
5136

> <Molecular_Formula>
C17H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.177964

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   24.4381  -17.6672    0.0000 C   0  0  2  0  0  0
   24.4321  -16.3168    0.0000 C   0  0
   25.6030  -18.3338    0.0000 C   0  0  2  0  0  0
   23.2847  -18.3454    0.0000 C   0  0  1  0  0  0
   23.2672  -15.6445    0.0000 C   0  0
   25.5972  -15.6445    0.0000 C   0  0
   26.7623  -17.6499    0.0000 C   0  0  1  0  0  0
   25.6087  -19.6668    0.0000 C   0  0
   26.7623  -19.2729    0.0000 O   0  0
   22.5833  -17.0126    0.0000 O   0  0
   23.2905  -19.6784    0.0000 C   0  0
   23.2672  -14.2999    0.0000 C   0  0
   26.7623  -16.3109    0.0000 C   0  0
   25.5972  -14.2999    0.0000 C   0  0
   27.9213  -18.3221    0.0000 N   0  0
   24.4554  -20.3450    0.0000 C   0  0
   22.1139  -20.3391    0.0000 O   0  0
   24.4321  -13.6277    0.0000 C   0  0
   22.0966  -13.6277    0.0000 O   0  0
   29.2659  -18.3221    0.0000 C   0  0
   27.9213  -16.9998    0.0000 C   0  0
   25.6435  -17.0412    0.0000 C   0  0
   20.8657  -14.3423    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  6
  4 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  1  1
  8 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  0
 15 20  1  0
  5 10  1  0
  7 13  1  0
 11 16  1  0
 14 18  2  0
 15 21  1  0
  1 22  1  1
 22 21  1  0
 19 23  1  0
M  END
> <Source_Id>
C08018
DB00497

> <Synonyms>
Oxycodone
Oxycodone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxycodone

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
5137

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   23.5917  -17.6850    0.0000 C   0  0  2  0  0  0
   23.5857  -16.3337    0.0000 C   0  0
   24.7573  -18.3521    0.0000 C   0  0  2  0  0  0
   22.4376  -18.3637    0.0000 C   0  0  1  0  0  0
   22.4201  -15.6610    0.0000 C   0  0
   24.7515  -15.6610    0.0000 C   0  0
   25.9174  -17.6677    0.0000 C   0  0  1  0  0  0
   24.7630  -19.6859    0.0000 C   0  0
   25.9174  -19.2917    0.0000 O   0  0
   21.7357  -17.0300    0.0000 O   0  0
   22.4433  -19.6975    0.0000 C   0  0
   22.4201  -14.3156    0.0000 C   0  0
   25.9174  -16.3278    0.0000 C   0  0
   24.7515  -14.3156    0.0000 C   0  0
   27.0771  -18.3403    0.0000 N   0  0
   23.6090  -20.3645    0.0000 C   0  0
   21.2660  -20.3586    0.0000 O   0  0
   23.5857  -13.6429    0.0000 C   0  0
   21.2486  -13.6429    0.0000 O   0  0
   28.4226  -18.3403    0.0000 C   0  0
   27.0771  -17.0172    0.0000 C   0  0
   24.7979  -16.9886    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  6
  4 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  1  1
  8 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  0
 15 20  1  0
  5 10  1  0
  7 13  1  0
 11 16  1  0
 14 18  2  0
  1 22  1  1
 22 21  1  0
 15 21  1  1
M  END
> <Source_Id>
C08019
DB01192

> <Synonyms>
Oxymorphone
Oxymorphone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxymorphone

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35

> <MMDid>
5138

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   34.4400  -19.1800    0.0000 C   0  0
   33.2500  -18.4800    0.0000 N   0  0
   34.4400  -20.5800    0.0000 C   0  0
   35.6300  -18.4800    0.0000 C   0  0
   33.7400  -20.3700    0.0000 C   0  0
   31.9900  -19.1800    0.0000 C   0  0
   33.2500  -17.0800    0.0000 C   0  0
   35.6300  -21.2800    0.0000 C   0  0
   36.8200  -19.1800    0.0000 C   0  0
   33.7400  -21.7700    0.0000 O   0  0
   32.5500  -19.6700    0.0000 O   0  0
   31.9900  -20.5800    0.0000 C   0  0
   30.8000  -18.4800    0.0000 C   0  0
   34.4400  -16.3800    0.0000 C   0  0
   31.9900  -16.3800    0.0000 O   0  0
   36.8200  -20.5800    0.0000 N   0  0
   33.0400  -23.0300    0.0000 C   0  0
   30.8000  -21.2800    0.0000 C   0  0
   29.6100  -19.1800    0.0000 C   0  0
   35.6300  -17.0800    0.0000 C   0  0
   38.0800  -21.2800    0.0000 C   0  0
   29.6100  -20.5800    0.0000 C   0  0
   39.2700  -20.5800    0.0000 C   0  0
   40.4600  -21.2800    0.0000 C   0  0
   41.7200  -20.5800    0.0000 O   0  0
   40.4600  -22.6800    0.0000 O   0  0
   42.9100  -21.2800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
 10 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 18 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
  9 16  1  0
 19 22  2  0
M  END
> <Source_Id>
C08021
DB00899

> <Synonyms>
Remifentanil
Remifentanil

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Remifentanil

> <Canonical_Smiles>
CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)OC)CC2)C(=O)OC

> <MMDid>
5139

> <Molecular_Formula>
C20H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.199823

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   28.0300  -16.4435    0.0000 C   0  0
   29.2387  -15.7369    0.0000 N   0  0
   28.0300  -17.8448    0.0000 C   0  0
   26.8155  -15.7369    0.0000 C   0  0
   29.2387  -17.1383    0.0000 C   0  0
   30.4475  -16.4318    0.0000 C   0  0
   29.2387  -14.3354    0.0000 C   0  0
   26.8155  -18.5455    0.0000 C   0  0
   25.6008  -16.4435    0.0000 C   0  0
   29.2387  -18.5339    0.0000 O   0  0
   30.4534  -17.8331    0.0000 C   0  0
   31.6562  -15.7252    0.0000 C   0  0
   28.0242  -13.6406    0.0000 C   0  0
   30.4475  -13.6347    0.0000 O   0  0
   25.6008  -17.8448    0.0000 N   0  0
   30.4475  -19.2405    0.0000 C   0  0
   31.6679  -18.5222    0.0000 C   0  0
   32.8707  -16.4259    0.0000 C   0  0
   26.8095  -14.3354    0.0000 C   0  0
   24.3863  -18.5455    0.0000 C   0  0
   32.8767  -17.8216    0.0000 C   0  0
   23.1775  -17.8448    0.0000 C   0  0
   21.9630  -18.5455    0.0000 C   0  0
   20.8476  -17.6988    0.0000 C   0  0
   21.5016  -19.8654    0.0000 S   0  0
   19.6915  -18.4930    0.0000 C   0  0
   20.1003  -19.8361    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 15 20  1  0
 17 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
  9 15  1  0
 18 21  1  0
 26 27  2  0
M  END
> <Source_Id>
C08022
D05938
DB00708

> <Synonyms>
Sufentanil
Sufentanil (USAN/INN)
Sufentanil

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sufentanil

> <Canonical_Smiles>
CCC(=O)N(c1ccccc1)C2(COC)CCN(CCc3cccs3)CC2

> <MMDid>
5140

> <Molecular_Formula>
C22H30N2O2S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.202799

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   30.5900  -16.2400    0.0000 C   0  0  2  0  0  0
   30.5900  -14.9100    0.0000 C   0  0
   31.7800  -16.9400    0.0000 C   0  0  2  0  0  0
   29.4700  -16.8700    0.0000 C   0  0  1  0  0  0
   31.7800  -15.6100    0.0000 C   0  0
   29.4700  -14.2800    0.0000 C   0  0
   31.7800  -14.2800    0.0000 C   0  0
   32.9000  -16.2400    0.0000 C   0  0  1  0  0  0
   31.7800  -18.2000    0.0000 C   0  0
   28.2100  -15.5400    0.0000 O   0  0
   29.4700  -18.2000    0.0000 C   0  0
   34.0200  -15.6100    0.0000 C   0  0
   29.4700  -12.9500    0.0000 C   0  0
   32.9000  -14.9800    0.0000 C   0  0
   31.7800  -12.9500    0.0000 C   0  0
   34.0200  -16.9400    0.0000 N   0  0
   30.5900  -18.9000    0.0000 C   0  0
   28.4200  -18.9000    0.0000 O   0  0
   30.6600  -12.3200    0.0000 C   0  0
   28.4200  -12.3200    0.0000 O   0  0
   27.2300  -12.9500    0.0000 C   0  0
   35.4200  -16.9400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
 20 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 16 22  1  0
M  END
> <Source_Id>
C08024
DB00956

> <Synonyms>
Hydrocodone
 Dihydrocodeinone
Hydrocodone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hydrocodone

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C

> <MMDid>
5141

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   24.3197  -17.6828    0.0000 C   0  0  2  0  0  0
   24.3137  -16.3313    0.0000 C   0  0
   25.4857  -18.3500    0.0000 C   0  0  2  0  0  0
   23.1653  -18.3617    0.0000 C   0  0  1  0  0  0
   23.1478  -15.6584    0.0000 C   0  0
   25.4799  -15.6584    0.0000 C   0  0
   26.6460  -17.6655    0.0000 C   0  0  1  0  0  0
   25.4914  -19.6842    0.0000 C   0  0
   26.6460  -19.2900    0.0000 O   0  0
   22.4633  -17.0277    0.0000 O   0  0
   23.1711  -19.6958    0.0000 C   0  0
   23.1478  -14.3126    0.0000 C   0  0
   26.6460  -16.3253    0.0000 C   0  0
   25.4799  -14.3126    0.0000 C   0  0
   27.8060  -18.3383    0.0000 N   0  0
   24.3371  -20.3630    0.0000 C   0  0
   21.9935  -20.3571    0.0000 O   0  0
   24.3137  -13.6398    0.0000 C   0  0
   21.9762  -13.6398    0.0000 O   0  0
   29.1518  -18.3383    0.0000 C   0  0
   27.8060  -17.0149    0.0000 C   0  0
   25.5262  -16.9863    0.0000 C   0  0
   20.7442  -14.3550    0.0000 C   0  0
   29.4962  -14.9232    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  6
  4 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  1  1
  8 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  0
 15 20  1  0
  5 10  1  0
  7 13  1  0
 11 16  1  0
 14 18  2  0
 15 21  1  0
  1 22  1  1
 22 21  1  0
 19 23  1  0
M  END
> <Source_Id>
C08026

> <Synonyms>
Oxycodone hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxycodone hydrochloride

> <Canonical_Smiles>
Cl.COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
5142

> <Molecular_Formula>
C18H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.12373671

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   29.4000  -17.5000    0.0000 C   0  0  2  0  0  0
   29.4000  -16.1700    0.0000 C   0  0
   30.5900  -18.2000    0.0000 C   0  0  2  0  0  0
   28.2800  -18.1300    0.0000 C   0  0  1  0  0  0
   30.5900  -16.8700    0.0000 C   0  0
   28.2800  -15.5400    0.0000 C   0  0
   30.5900  -15.5400    0.0000 C   0  0
   31.7100  -17.5000    0.0000 C   0  0  1  0  0  0
   30.5900  -19.4600    0.0000 C   0  0
   27.0200  -16.8000    0.0000 O   0  0
   28.2800  -19.4600    0.0000 C   0  0
   32.8300  -16.8700    0.0000 C   0  0
   28.2800  -14.2100    0.0000 C   0  0
   31.7100  -16.2400    0.0000 C   0  0
   30.5900  -14.2100    0.0000 C   0  0
   32.8300  -18.2000    0.0000 N   0  0
   29.4000  -20.1600    0.0000 C   0  0
   27.2300  -20.1600    0.0000 C   0  0
   29.4700  -13.5800    0.0000 C   0  0
   27.2300  -13.5800    0.0000 O   0  0
   31.8500  -19.1100    0.0000 O   0  0
   34.2300  -18.2000    0.0000 C   0  0
   34.9300  -19.3900    0.0000 C   0  0
   34.9300  -20.7900    0.0000 C   0  0
   36.1200  -20.0900    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  2  0
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
  3 21  1  1
 16 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 25  1  0
M  END
> <Source_Id>
C08027

> <Synonyms>
Nalmefene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nalmefene

> <Canonical_Smiles>
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=C)CC[C@@]36O

> <MMDid>
5143

> <Molecular_Formula>
C21H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.183444

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   39.4192  -17.3941    0.0000 Cl  0  0
   24.7508  -17.1951    0.0000 C   0  0
   24.7508  -18.5702    0.0000 C   0  0
   25.9196  -19.2578    0.0000 C   0  0
   27.1572  -18.5702    0.0000 C   0  0
   27.1572  -17.1951    0.0000 C   0  0
   25.9196  -16.5076    0.0000 C   0  0
   28.3260  -19.2578    0.0000 C   0  0
   29.4949  -18.5702    0.0000 C   0  0
   29.4949  -17.1951    0.0000 C   0  0  1  0  0  0
   28.3260  -16.5076    0.0000 C   0  0
   30.7325  -19.2578    0.0000 C   0  0
   31.9013  -18.5702    0.0000 C   0  0  1  0  0  0
   31.9013  -17.1951    0.0000 C   0  0  1  0  0  0
   30.7325  -16.5076    0.0000 C   0  0  1  0  0  0
   33.0702  -19.2578    0.0000 C   0  0
   34.3078  -18.5702    0.0000 C   0  0
   34.3078  -17.1951    0.0000 C   0  0
   33.0702  -16.5076    0.0000 C   0  0  1  0  0  0
   28.3260  -15.1324    0.0000 C   0  0
   28.3260  -20.6329    0.0000 O   0  0
   33.0702  -20.6329    0.0000 O   0  0
   25.9196  -20.6329    0.0000 O   0  0
   30.7325  -20.6329    0.0000 O   0  0
   35.4766  -19.2578    0.0000 C   0  0
   36.6455  -18.5702    0.0000 N   0  0
   35.4766  -20.6329    0.0000 O   0  0
   35.4766  -16.5076    0.0000 O   0  0
   30.7325  -14.9262    0.0000 O   0  0
   33.0702  -14.3761    0.0000 N   0  0
   31.9013  -19.9453    0.0000 O   0  0
   34.2390  -13.6886    0.0000 C   0  0
   31.9013  -13.6886    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
  6 11  1  0
  9 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  1  0
 11 20  2  0
  8 21  2  0
 16 22  2  0
  4 23  1  0
 12 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 18 28  1  0
 15 29  1  6
 19 30  1  6
 13 31  1  6
 30 32  1  0
 30 33  1  0
M  END
> <Source_Id>
C08029

> <Synonyms>
Methacycline hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methacycline hydrochloride

> <Canonical_Smiles>
Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
5144

> <Molecular_Formula>
C22H23ClN2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.11429571

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   24.6600  -16.6516    0.0000 C   0  0  2  0  0  0
   24.6717  -18.0317    0.0000 C   0  0  2  0  0  0
   25.8471  -15.9499    0.0000 C   0  0  1  0  0  0
   23.4495  -15.9792    0.0000 C   0  0
   23.4904  -18.7452    0.0000 C   0  0
   25.8763  -18.7100    0.0000 C   0  0
   24.6717  -19.4295    0.0000 O   0  0
   27.1159  -16.6282    0.0000 C   0  0
   25.8295  -14.5523    0.0000 N   0  0
   22.2624  -16.6867    0.0000 C   0  0  1  0  0  0
   22.2858  -18.0668    0.0000 C   0  0
   23.5138  -20.1429    0.0000 O   0  0
   27.0634  -18.0083    0.0000 C   0  0
   25.8880  -20.1135    0.0000 O   0  0
   28.2505  -15.9207    0.0000 O   0  0
   27.0342  -13.8388    0.0000 C   0  0
   24.6132  -13.8681    0.0000 C   0  0
   21.0519  -16.0084    0.0000 C   0  0
   21.0928  -18.7862    0.0000 C   0  0
   28.2798  -18.6983    0.0000 C   0  0
   19.8590  -16.7218    0.0000 C   0  0
   19.8822  -18.1136    0.0000 C   0  0
   21.0462  -20.1837    0.0000 O   0  0
   29.4844  -17.9849    0.0000 N   0  0
   28.2973  -20.0961    0.0000 O   0  0
   18.6309  -16.0435    0.0000 C   0  0
   18.6894  -18.8388    0.0000 C   0  0
   17.4380  -16.7686    0.0000 C   0  0
   18.6075  -14.6459    0.0000 N   0  0
   17.4614  -18.1662    0.0000 C   0  0
   18.7186  -20.2423    0.0000 O   0  0
   19.8063  -13.9264    0.0000 C   0  0
   17.3853  -13.9675    0.0000 C   0  0
   32.7601  -16.8001    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
 10  4  1  1
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
 29 32  1  0
 29 33  1  0
  8 13  2  0
 10 11  1  0
 21 22  2  0
 28 30  1  0
M  END
> <Source_Id>
C08030

> <Synonyms>
Minocycline hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Minocycline hydrochloride

> <Canonical_Smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C

> <MMDid>
5145

> <Molecular_Formula>
C23H28ClN3O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.16157971

$$$$

  SciTegic01210910582D

 72 73  0  0  0  0            999 V2000
    0.9207    1.8414    0.0000 C   0  0  1  0  0  0
    0.9207    1.2414    0.0000 C   0  0  2  0  0  0
    1.4414    2.1414    0.0000 C   0  0  2  0  0  0
    0.4103    2.1414    0.0000 O   0  0
    0.4103    0.9448    0.0000 O   0  0
    1.4414    0.9345    0.0000 O   0  0
    1.9586    1.8414    0.0000 C   0  0
    1.4345    2.7345    0.0000 N   0  0
    0.1103    2.6517    0.0000 C   0  0
   -1.8000    0.7276    0.0000 C   0  0  2  0  0  0
    1.9586    1.2414    0.0000 C   0  0  1  0  0  0
    1.9483    3.0310    0.0000 C   0  0
    1.2759    3.3138    0.0000 C   0  0
   -0.4759    2.6517    0.0000 C   0  0
    0.4103    3.1621    0.0000 O   0  0
   -2.3138    0.4310    0.0000 C   0  0  2  0  0  0
   -1.8000    1.3207    0.0000 C   0  0  2  0  0  0
    2.4724    0.9448    0.0000 C   0  0
   -0.7690    3.1586    0.0000 C   0  0
   -2.3138   -0.1655    0.0000 C   0  0  2  0  0  0
   -2.7379    0.8586    0.0000 C   0  0
   -2.3138    1.6207    0.0000 C   0  0
   -1.2276    1.4759    0.0000 C   0  0
   -1.7103    1.9207    0.0000 O   0  0
   -1.9000   -1.1759    0.0000 O   0  0
   -2.8241   -0.4621    0.0000 C   0  0  2  0  0  0
   -2.3138    2.2138    0.0000 C   0  0  2  0  0  0
   -1.0897   -1.6759    0.0000 C   0  0  1  0  0  0
   -3.3448   -0.1655    0.0000 C   0  0
   -2.8241   -1.0552    0.0000 C   0  0
   -2.8241    2.5103    0.0000 C   0  0
   -1.8000    2.5103    0.0000 C   0  0
   -0.9345   -1.0931    0.0000 C   0  0
   -0.6759   -2.1034    0.0000 O   0  0
   -3.3448    0.4310    0.0000 O   0  0
   -3.8552   -0.4621    0.0000 O   0  0
   -3.3448    2.2138    0.0000 C   0  0  1  0  0  0
   -2.8241    3.1103    0.0000 O   0  0
   -0.3621   -0.9379    0.0000 C   0  0  2  0  0  0
   -0.0897   -1.9483    0.0000 C   0  0  2  0  0  0
   -3.8552    0.7276    0.0000 C   0  0  1  0  0  0
   -3.3448    1.6207    0.0000 C   0  0  2  0  0  0
   -3.8552    2.5103    0.0000 C   0  0
    0.0621   -1.3621    0.0000 C   0  0  2  0  0  0
   -0.6069   -0.3448    0.0000 O   0  0
    0.0517   -0.5207    0.0000 C   0  0
    0.3310   -2.3655    0.0000 C   0  0
   -3.8552    1.3207    0.0000 C   0  0  1  0  0  0
   -4.3759    0.4345    0.0000 C   0  0
   -2.8276    1.3241    0.0000 O   0  0
    0.6379   -1.2069    0.0000 O   0  0
   -0.1448    0.3379    0.0000 C   0  0
   -4.5621    1.0621    0.0000 C   0  0
   -4.5897    1.7966    0.0000 O   0  0
   -4.5310   -0.1379    0.0000 C   0  0
    5.4310   -3.1138    0.0000 C   0  0
    4.8655   -2.7897    0.0000 C   0  0
    5.9966   -2.7862    0.0000 C   0  0
    4.3000   -3.1172    0.0000 C   0  0
    6.5552   -3.1103    0.0000 O   0  0
    3.7310   -2.7931    0.0000 C   0  0
    7.1241   -2.7828    0.0000 S   0  0
    3.1690   -3.1207    0.0000 C   0  0
    7.6862   -3.1069    0.0000 O   0  0
    7.5862   -2.3172    0.0000 O   0  0
    6.5552   -2.4586    0.0000 O   0  0
    2.6000   -2.7966    0.0000 C   0  0
    2.0379   -3.1241    0.0000 C   0  0
    1.4759   -2.8000    0.0000 C   0  0
    0.9103   -3.1276    0.0000 C   0  0
    0.3448   -2.8069    0.0000 C   0  0
   -0.2172   -3.1310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
 10  5  1  6
  6 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 10 17  1  0
 11 18  1  1
 14 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  1  0
 17 23  1  6
 17 24  1  1
 20 25  1  6
 20 26  1  0
 22 27  1  0
 28 25  1  1
 26 29  1  0
 26 30  1  1
 27 31  1  0
 27 32  1  6
 28 33  1  0
 28 34  1  0
 29 35  1  0
 29 36  2  0
 31 37  1  0
 31 38  2  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 37 42  1  0
 37 43  1  1
 39 44  1  0
 39 45  1  1
 39 46  1  0
 40 47  1  6
 41 48  1  0
 41 49  1  6
 42 50  1  1
 44 51  1  1
 45 52  1  0
 48 53  1  6
 48 54  1  1
 49 55  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 61 63  1  0
 62 64  1  0
 62 65  2  0
 62 66  2  0
 63 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
  7 11  1  0
 40 44  1  0
 42 48  1  0
M  END
> <Source_Id>
C08031
LMPK04000015

> <Synonyms>
Erythromycin estolate
 Erythromycin estorate
LMPK04000015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Erythromycin estolate

> <Canonical_Smiles>
CCCCCCCCCCCCOS(=O)(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]
1(C)O

> <MMDid>
5146

> <Molecular_Formula>
C52H97NO18S

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.64264

$$$$

  SciTegic01210910582D

 73 80  0  0  1  0            999 V2000
   30.2681  -16.9221    0.0000 N   0  0
   30.2681  -18.2213    0.0000 C   0  0
   31.4989  -16.2383    0.0000 C   0  0
   29.1056  -16.2383    0.0000 C   0  0
   31.4305  -18.9051    0.0000 C   0  0
   29.1056  -18.9051    0.0000 C   0  0
   27.9432  -16.9221    0.0000 C   0  0
   32.6614  -18.2213    0.0000 N   0  0
   31.4305  -20.2727    0.0000 O   0  0
   27.9432  -18.2213    0.0000 C   0  0
   26.7807  -16.2383    0.0000 C   0  0
   33.8238  -18.9051    0.0000 C   0  0  1  0  0  0
   26.7807  -18.9051    0.0000 O   0  0
   25.6183  -16.9221    0.0000 S   0  0
   33.8238  -20.2727    0.0000 C   0  0
   34.9863  -18.2213    0.0000 C   0  0
   24.4558  -16.2383    0.0000 C   0  0  1  0  0  0
   32.6614  -20.9565    0.0000 C   0  0
   34.9863  -20.9565    0.0000 C   0  0
   36.1488  -18.9051    0.0000 O   0  0
   34.9863  -16.8537    0.0000 O   0  0
   23.2933  -16.9221    0.0000 C   0  0
   24.4558  -14.8707    0.0000 C   0  0
   32.6614  -22.3241    0.0000 C   0  0
   34.9863  -22.2557    0.0000 C   0  0
   37.3112  -18.2213    0.0000 C   0  0  1  0  0  0
   22.6095  -15.7596    0.0000 C   0  0
   22.1309  -16.2383    0.0000 C   0  0
   23.2933  -14.1869    0.0000 N   0  0
   33.8238  -22.9395    0.0000 C   0  0
   38.4737  -18.9051    0.0000 C   0  0  2  0  0  0
   23.9771  -15.3493    0.0000 C   0  0
   22.1309  -14.8707    0.0000 C   0  0
   38.5421  -21.5035    0.0000 N   0  0
   39.7046  -22.1873    0.0000 C   0  0
   39.7046  -23.4865    0.0000 C   0  0
   40.8671  -21.5035    0.0000 O   0  0
   40.8671  -24.1703    0.0000 C   0  0
   38.5421  -24.1703    0.0000 N   0  0
   40.8671  -25.5379    0.0000 C   0  0
   42.0295  -23.4865    0.0000 O   0  0
   38.5421  -25.5379    0.0000 C   0  0
   39.7046  -26.2217    0.0000 C   0  0
   31.4989  -14.8707    0.0000 C   0  0  1  0  0  0
   32.6614  -16.9221    0.0000 O   0  0
   32.6614  -14.1185    0.0000 N   0  0
   30.2681  -14.2552    0.0000 C   0  0
   30.2681  -12.8876    0.0000 C   0  0
   31.4305  -12.1355    0.0000 C   0  0
   31.4305  -10.7679    0.0000 C   0  0
   30.1997  -10.1524    0.0000 C   0  0
   29.0373  -10.8362    0.0000 C   0  0
   29.0373  -12.2038    0.0000 C   0  0
   30.1997   -8.7848    0.0000 N   0  0
   31.4305   -8.1693    0.0000 C   0  0
   29.0373   -8.0326    0.0000 C   0  0
   33.8238  -14.8023    0.0000 C   0  0
   32.6614  -12.7509    0.0000 C   0  0
   33.8238  -16.1699    0.0000 O   0  0
   39.6362  -18.2213    0.0000 C   0  0
   39.6362  -16.8537    0.0000 N   0  0
   40.7987  -18.9051    0.0000 O   0  0
   37.3112  -20.1359    0.0000 C   0  0
   38.4737  -16.1699    0.0000 C   0  0  1  0  0  0
   38.4737  -14.8023    0.0000 C   0  0
   37.2428  -16.8537    0.0000 C   0  0
   36.2171  -15.7596    0.0000 C   0  0
   39.6362  -14.1185    0.0000 O   0  0
   36.9009  -13.5031    0.0000 N   0  0
   35.5333  -13.5031    0.0000 C   0  0  1  0  0  0
   37.3112  -12.2038    0.0000 C   0  0
   36.2171  -11.3833    0.0000 C   0  0
   35.1231  -12.2038    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  6
 12 16  1  0
 17 14  1  1
 15 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 22 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  2  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 31 34  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 36 39  2  0
 38 40  2  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
  7 10  1  0
 25 30  1  0
 29 32  1  0
 29 33  1  0
 42 43  2  0
  3 44  1  0
  3 45  2  0
 44 46  1  0
 44 47  1  6
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 48 53  1  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 46 57  1  0
 46 58  1  0
 57 59  2  0
 31 60  1  0
 60 61  1  0
 60 62  2  0
 26 63  1  6
 61 64  1  0
 64 65  1  0
 64 66  1  6
 66 67  1  0
 65 68  2  0
 70 69  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 70 73  1  6
 57 70  1  0
 69 65  1  0
M  END
> <Source_Id>
C08032

> <Synonyms>
Quinupristin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinupristin

> <Canonical_Smiles>
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C3CC(=O)C(CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8

> <MMDid>
5147

> <Molecular_Formula>
C53H67N9O10S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.473162

$$$$

  SciTegic01210910582D

 48 50  0  0  1  0            999 V2000
   22.9028  -15.1249    0.0000 C   0  0
   24.2949  -15.1309    0.0000 N   0  0
   22.5359  -16.4702    0.0000 C   0  0  1  0  0  0
   21.6914  -14.4318    0.0000 C   0  0
   25.5005  -14.3504    0.0000 C   0  0
   24.7899  -16.3596    0.0000 C   0  0
   23.7066  -17.2390    0.0000 C   0  0
   21.3187  -17.1691    0.0000 S   0  0
   20.4801  -15.1249    0.0000 O   0  0
   21.6857  -13.0282    0.0000 O   0  0
   26.7061  -15.0609    0.0000 C   0  0
   25.4946  -12.9526    0.0000 O   0  0
   21.3187  -18.5612    0.0000 C   0  0
   20.1014  -17.8564    0.0000 O   0  0
   21.3829  -15.7655    0.0000 O   0  0
   19.2802  -14.4318    0.0000 C   0  0  1  0  0  0
   27.8709  -14.2979    0.0000 N   0  0
   27.0613  -16.4762    0.0000 C   0  0
   20.1073  -19.2484    0.0000 C   0  0
   19.2802  -13.0341    0.0000 C   0  0  1  0  0  0
   18.0688  -15.1190    0.0000 C   0  0
   28.9485  -15.1772    0.0000 C   0  0
   28.4534  -16.4761    0.0000 O   0  0
   20.1073  -20.6461    0.0000 N   0  0
   20.4801  -12.3410    0.0000 C   0  0
   18.2784  -12.0381    0.0000 C   0  0
   18.0629  -16.5227    0.0000 C   0  0
   16.8516  -14.4201    0.0000 C   0  0
   30.4277  -14.6124    0.0000 C   0  0
   18.8958  -21.3450    0.0000 C   0  0
   21.3246  -21.3276    0.0000 C   0  0
   20.4801  -10.9490    0.0000 C   0  0
   30.7831  -13.2611    0.0000 C   0  0
   17.6902  -20.6461    0.0000 C   0  0
   22.5302  -20.6230    0.0000 C   0  0
   21.6914  -10.2501    0.0000 C   0  0
   29.7987  -12.2710    0.0000 C   0  0
   32.1343  -12.8884    0.0000 O   0  0
   22.9028  -10.9374    0.0000 N   0  0
   21.6857   -8.8464    0.0000 O   0  0
   30.1598  -10.9198    0.0000 C   0  0  1  0  0  0
   24.1143  -10.2442    0.0000 C   0  0
   28.9485  -10.2268    0.0000 C   0  0
   31.4528  -10.3841    0.0000 O   0  0
   25.3257  -10.9315    0.0000 C   0  0
   27.7428  -10.9257    0.0000 C   0  0
   26.5313  -10.2385    0.0000 C   0  0
   27.7369  -12.3236    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  8 13  1  0
  8 14  2  0
  8 15  2  0
  9 16  1  0
 11 17  1  0
 11 18  2  0
 13 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 21 28  1  0
 22 29  1  0
 24 30  1  0
 24 31  1  0
 25 32  2  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 33 38  2  0
 36 39  1  0
 36 40  2  0
 37 41  1  0
 39 42  1  0
 41 43  1  0
 41 44  1  1
 42 45  1  0
 43 46  2  0
 45 47  2  0
 46 48  1  0
  6  7  1  0
 22 23  1  0
 46 47  1  0
M  END
> <Source_Id>
C08033

> <Synonyms>
Dalfopristin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dalfopristin

> <Canonical_Smiles>
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(=C\[C@@H](O)CC(=O)Cc3occ(n3)C2=O)\C

> <MMDid>
5148

> <Molecular_Formula>
C34H50N4O9S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.329852

$$$$

  SciTegic01210910582D

121130  0  0  1  0            999 V2000
   40.5311  -14.7670    0.0000 C   0  0
   41.9225  -14.7730    0.0000 N   0  0
   40.1644  -16.1115    0.0000 C   0  0  1  0  0  0
   39.3204  -14.0742    0.0000 C   0  0
   43.1274  -13.9929    0.0000 C   0  0
   42.4172  -16.0010    0.0000 C   0  0
   41.3345  -16.8800    0.0000 C   0  0
   38.9479  -16.8102    0.0000 S   0  0
   38.1097  -14.7670    0.0000 O   0  0
   39.3147  -12.6714    0.0000 O   0  0
   44.3324  -14.7030    0.0000 C   0  0
   43.1216  -12.5958    0.0000 O   0  0
   38.9479  -18.2015    0.0000 C   0  0
   37.7312  -17.4971    0.0000 O   0  0
   38.9420  -15.4072    0.0000 O   0  0
   36.9105  -14.0742    0.0000 C   0  0  1  0  0  0
   45.4966  -13.9404    0.0000 N   0  0
   44.6874  -16.1175    0.0000 C   0  0
   37.7371  -18.8884    0.0000 C   0  0
   36.9105  -12.6773    0.0000 C   0  0  1  0  0  0
   35.6996  -14.7611    0.0000 C   0  0
   46.5737  -14.8192    0.0000 C   0  0
   46.0789  -16.1174    0.0000 O   0  0
   37.7371  -20.2853    0.0000 N   0  0
   38.1097  -11.9845    0.0000 C   0  0
   35.9091  -11.6818    0.0000 C   0  0
   35.6937  -16.1640    0.0000 C   0  0
   34.4830  -14.0625    0.0000 C   0  0
   48.0521  -14.2547    0.0000 C   0  0
   36.5262  -20.9839    0.0000 C   0  0
   38.9538  -20.9665    0.0000 C   0  0
   38.1097  -10.5933    0.0000 C   0  0
   48.4073  -12.9042    0.0000 C   0  0
   35.3212  -20.2853    0.0000 C   0  0
   40.1587  -20.2622    0.0000 C   0  0
   39.3204   -9.8948    0.0000 C   0  0
   47.4235  -11.9146    0.0000 C   0  0
   49.7578  -12.5317    0.0000 O   0  0
   40.5311  -10.5817    0.0000 N   0  0
   39.3147   -8.4918    0.0000 O   0  0
   47.7844  -10.5641    0.0000 C   0  0  1  0  0  0
   41.7420   -9.8889    0.0000 C   0  0
   46.5737   -9.8715    0.0000 C   0  0
   49.0767  -10.0287    0.0000 O   0  0
   42.9527  -10.5758    0.0000 C   0  0
   45.3686  -10.5700    0.0000 C   0  0
   44.1577   -9.8832    0.0000 C   0  0
   45.3627  -11.9672    0.0000 C   0  0
   22.5683  -16.9222    0.0000 N   0  0
   22.5683  -18.2214    0.0000 C   0  0
   23.7991  -16.2383    0.0000 C   0  0
   21.4058  -16.2383    0.0000 C   0  0
   23.7307  -18.9052    0.0000 C   0  0
   21.4058  -18.9052    0.0000 C   0  0
   20.2434  -16.9222    0.0000 C   0  0
   24.9616  -18.2214    0.0000 N   0  0
   23.7307  -20.2728    0.0000 O   0  0
   20.2434  -18.2214    0.0000 C   0  0
   19.0808  -16.2383    0.0000 C   0  0
   26.1240  -18.9052    0.0000 C   0  0  1  0  0  0
   19.0808  -18.9052    0.0000 O   0  0
   17.9184  -16.9222    0.0000 S   0  0
   26.1240  -20.2728    0.0000 C   0  0
   27.2865  -18.2214    0.0000 C   0  0
   16.7559  -16.2383    0.0000 C   0  0  1  0  0  0
   24.9616  -20.9566    0.0000 C   0  0
   27.2865  -20.9566    0.0000 C   0  0
   28.4491  -18.9052    0.0000 O   0  0
   27.2865  -16.8538    0.0000 O   0  0
   15.5934  -16.9222    0.0000 C   0  0
   16.7559  -14.8707    0.0000 C   0  0
   24.9616  -22.3242    0.0000 C   0  0
   27.2865  -22.2558    0.0000 C   0  0
   29.6115  -18.2214    0.0000 C   0  0  1  0  0  0
   14.9096  -15.7596    0.0000 C   0  0
   14.4310  -16.2383    0.0000 C   0  0
   15.5934  -14.1869    0.0000 N   0  0
   26.1240  -22.9396    0.0000 C   0  0
   30.7740  -18.9052    0.0000 C   0  0  2  0  0  0
   16.2772  -15.3493    0.0000 C   0  0
   14.4310  -14.8707    0.0000 C   0  0
   30.8424  -21.5036    0.0000 N   0  0
   32.0048  -22.1874    0.0000 C   0  0
   32.0048  -23.4866    0.0000 C   0  0
   33.1673  -21.5036    0.0000 O   0  0
   33.1673  -24.1704    0.0000 C   0  0
   30.8424  -24.1704    0.0000 N   0  0
   33.1673  -25.5381    0.0000 C   0  0
   34.3297  -23.4866    0.0000 O   0  0
   30.8424  -25.5381    0.0000 C   0  0
   32.0048  -26.2219    0.0000 C   0  0
   23.7991  -14.8707    0.0000 C   0  0  1  0  0  0
   24.9616  -16.9222    0.0000 O   0  0
   24.9616  -14.1185    0.0000 N   0  0
   22.5683  -14.2552    0.0000 C   0  0
   22.5683  -12.8876    0.0000 C   0  0
   23.7307  -12.1355    0.0000 C   0  0
   23.7307  -10.7679    0.0000 C   0  0
   22.4999  -10.1524    0.0000 C   0  0
   21.3375  -10.8362    0.0000 C   0  0
   21.3375  -12.2038    0.0000 C   0  0
   22.4999   -8.7848    0.0000 N   0  0
   23.7307   -8.1694    0.0000 C   0  0
   21.3375   -8.0327    0.0000 C   0  0
   26.1240  -14.8023    0.0000 C   0  0
   24.9616  -12.7509    0.0000 C   0  0
   26.1240  -16.1699    0.0000 O   0  0
   31.9364  -18.2214    0.0000 C   0  0
   31.9364  -16.8538    0.0000 N   0  0
   33.0989  -18.9052    0.0000 O   0  0
   29.6115  -20.1360    0.0000 C   0  0
   30.7740  -16.1699    0.0000 C   0  0  1  0  0  0
   30.7740  -14.8023    0.0000 C   0  0
   29.5431  -16.8538    0.0000 C   0  0
   28.5174  -15.7596    0.0000 C   0  0
   31.9364  -14.1185    0.0000 O   0  0
   29.2012  -13.5031    0.0000 N   0  0
   27.8335  -13.5031    0.0000 C   0  0  1  0  0  0
   29.6115  -12.2038    0.0000 C   0  0
   28.5174  -11.3833    0.0000 C   0  0
   27.4233  -12.2038    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  8 13  1  0
  8 14  2  0
  8 15  2  0
  9 16  1  0
 11 17  1  0
 11 18  2  0
 13 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 21 28  1  0
 22 29  1  0
 24 30  1  0
 24 31  1  0
 25 32  2  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 33 38  2  0
 36 39  1  0
 36 40  2  0
 37 41  1  0
 39 42  1  0
 41 43  1  0
 41 44  1  1
 42 45  1  0
 43 46  2  0
 45 47  2  0
 46 48  1  0
  6  7  1  0
 22 23  1  0
 46 47  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 50 53  1  0
 50 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
 55 59  1  0
 56 60  1  0
 58 61  2  0
 59 62  1  0
 60 63  1  6
 60 64  1  0
 65 62  1  1
 63 66  2  0
 63 67  1  0
 64 68  1  0
 64 69  2  0
 65 70  1  0
 65 71  1  0
 66 72  1  0
 67 73  2  0
 68 74  1  0
 70 75  1  0
 70 76  1  0
 71 77  1  0
 72 78  2  0
 74 79  1  0
 75 80  1  0
 76 81  1  0
 79 82  1  1
 82 83  1  0
 83 84  1  0
 83 85  2  0
 84 86  1  0
 84 87  2  0
 86 88  2  0
 86 89  1  0
 87 90  1  0
 88 91  1  0
 55 58  1  0
 73 78  1  0
 77 80  1  0
 77 81  1  0
 90 91  2  0
 51 92  1  0
 51 93  2  0
 92 94  1  0
 92 95  1  6
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
 96101  1  0
 99102  1  0
102103  1  0
102104  1  0
 94105  1  0
 94106  1  0
105107  2  0
 79108  1  0
108109  1  0
108110  2  0
 74111  1  6
109112  1  0
112113  1  0
112114  1  6
114115  1  0
113116  2  0
118117  1  0
117119  1  0
119120  1  0
120121  1  0
118121  1  6
105118  1  0
117113  1  0
M  END
> <Source_Id>
C08034

> <Synonyms>
Quinupristin-dalfopristin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinupristin-dalfopristin

> <Canonical_Smiles>
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C3CC(=O)C(CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8.CCN(CC)CCS(=O)(=O)[C@@H]9CCN%10C9C(=O)O
[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(=C\[C@@H](O)CC(=O)Cc%11occ(n%11)C%10=O)\C

> <MMDid>
5149

> <Molecular_Formula>
C87H117N13O19S2

> <H_Count>
117

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
13

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1711.803014

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   33.1052  -14.9500    0.0000 C   0  0
   33.1052  -16.2996    0.0000 C   0  0
   34.2739  -16.9744    0.0000 C   0  0
   35.4428  -16.2996    0.0000 C   0  0
   35.4428  -14.9500    0.0000 C   0  0
   34.2739  -14.2752    0.0000 C   0  0
   31.3292  -14.2752    0.0000 C   0  0
   29.5694  -14.9407    0.0000 C   0  0
   28.4248  -14.2799    0.0000 C   0  0
   27.2561  -14.9548    0.0000 C   0  0
   27.2562  -16.3044    0.0000 C   0  0
   28.4007  -16.9651    0.0000 C   0  0
   29.5694  -16.2903    0.0000 C   0  0
   34.2739  -12.9258    0.0000 O   0  0
   36.6295  -14.2646    0.0000 Cl  0  0
   34.2739  -18.3237    0.0000 Cl  0  0
   31.9365  -16.9744    0.0000 Cl  0  0
   28.4247  -12.9258    0.0000 O   0  0
   26.0691  -14.2694    0.0000 Cl  0  0
   28.4009  -18.3238    0.0000 Cl  0  0
   30.7624  -16.9791    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  6 14  1  0
  5 15  1  0
  3 16  1  0
  2 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
M  END
> <Source_Id>
C08039
D00859
DB00756

> <Synonyms>
Hexachlorophene
Hexachlorophene (USP/INN)
 Phisohex (TN)
Hexachlorophene

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Hexachlorophene

> <Canonical_Smiles>
Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl

> <MMDid>
5150

> <Molecular_Formula>
C13H6Cl6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.84989626

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000   -0.2069    0.0000 I   0  0
   -0.0034    0.6207    0.0000 K   0  0
   -0.8276   -0.2069    0.0000 I   0  0
    0.8310   -0.2034    0.0000 I   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C08040

> <Synonyms>
Iodine aqueous
 Iodine-potassium iodide complex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iodine aqueous

> <Canonical_Smiles>
[K]I(I)I

> <MMDid>
5151

> <Molecular_Formula>
I3K

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.6771109

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   31.4300  -17.5000    0.0000 C   0  0
   32.6200  -16.8000    0.0000 C   0  0
   33.8100  -17.5000    0.0000 N   0  0
   35.0700  -16.8000    0.0000 N   0  0
   36.2600  -17.5000    0.0000 C   0  0
   37.4500  -16.8000    0.0000 N   0  0
   36.2600  -18.8300    0.0000 O   0  0
   30.3100  -16.6600    0.0000 O   0  0
   29.1900  -17.5000    0.0000 C   0  0
   29.6800  -18.8300    0.0000 C   0  0
   31.0100  -18.8300    0.0000 C   0  0
   28.0000  -16.8000    0.0000 N   0  3
   26.6700  -17.6400    0.0000 O   0  5
   28.0000  -15.4700    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  1 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <Source_Id>
C08042
DB00336

> <Synonyms>
Nitrofurazone
 5-Nitro-2-furaldehyde semicarbazone
Nitrofurazone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrofurazone

> <Canonical_Smiles>
NC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-]

> <MMDid>
5152

> <Molecular_Formula>
C6H6N4O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.038906

$$$$

  SciTegic01210910582D

 38 39  0  0  1  0            999 V2000
   30.3297  -15.0547    0.0000 O   0  0
   31.4689  -14.3495    0.0000 C   0  0  1  0  0  0
   32.7495  -15.0399    0.0000 O   0  0
   33.9585  -14.3345    0.0000 C   0  0  1  0  0  0
   33.9489  -12.9339    0.0000 C   0  0  2  0  0  0
   32.7300  -12.2384    0.0000 C   0  0  1  0  0  0
   31.5210  -12.9506    0.0000 C   0  0  1  0  0  0
   35.1773  -15.0231    0.0000 C   0  0
   35.1870  -16.4237    0.0000 N   0  0
   30.3001  -12.2587    0.0000 O   0  0
   30.3489  -16.4552    0.0000 C   0  0  2  0  0  0
   31.5722  -17.1430    0.0000 C   0  0  2  0  0  0
   31.5892  -18.5461    0.0000 C   0  0
   30.3866  -19.2553    0.0000 C   0  0  2  0  0  0
   29.0934  -18.5746    0.0000 C   0  0  1  0  0  0
   29.1429  -17.1777    0.0000 C   0  0  1  0  0  0
   32.7772  -16.4238    0.0000 N   0  0
   30.4040  -20.6561    0.0000 N   0  0
   27.9260  -16.4914    0.0000 O   0  0
   27.9663  -19.2884    0.0000 O   0  0
   26.7575  -19.9994    0.0000 C   0  0  2  0  0  0
   26.7664  -21.3994    0.0000 C   0  0  1  0  0  0
   25.5576  -22.1034    0.0000 C   0  0  2  0  0  0
   24.3398  -21.4147    0.0000 C   0  0  1  0  0  0
   24.3310  -20.0148    0.0000 C   0  0  2  0  0  0
   25.5399  -19.3036    0.0000 O   0  0
   27.9848  -22.0884    0.0000 O   0  0
   23.1303  -22.1191    0.0000 O   0  0
   23.1127  -19.3187    0.0000 C   0  0
   25.5664  -23.5041    0.0000 N   0  0
   21.9030  -20.0302    0.0000 O   0  0
   32.7204  -10.8376    0.0000 O   0  0
   35.1581  -12.2217    0.0000 O   0  0
   33.6199  -20.6739    0.0000 O   0  0
   35.0136  -20.6739    0.0000 S   0  0
   35.0065  -22.0676    0.0000 O   0  0
   36.4073  -20.6739    0.0000 O   0  0
   35.0065  -19.2802    0.0000 O   0  0
 16 19  1  1
  8  9  1  0
 15 20  1  6
 11  1  1  6
 21 20  1  6
  7 10  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  6  7  1  0
 22 27  1  6
  7  2  1  0
 24 28  1  6
 11 12  1  0
 25 29  1  1
 12 13  1  0
 23 30  1  1
 13 14  1  0
 29 31  1  0
 14 15  1  0
  6 32  1  1
 15 16  1  0
  5 33  1  6
 16 11  1  0
  2  1  1  6
 12 17  1  1
  4  8  1  1
 14 18  1  1
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  2  0
M  END
> <Source_Id>
C08046

> <Synonyms>
Kanamycin sulfate
 Kanamycin monosulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kanamycin sulfate

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.OS(=O)(=O)O

> <MMDid>
5153

> <Molecular_Formula>
C18H38N4O15S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.205442

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   24.4406  -16.8002    0.0000 C   0  0
   25.6548  -16.0880    0.0000 S   0  0
   24.4463  -18.2013    0.0000 C   0  0
   23.2262  -16.0996    0.0000 C   0  0
   26.8632  -16.7885    0.0000 N   0  0
   24.6507  -15.0955    0.0000 O   0  0
   26.6414  -15.0955    0.0000 O   0  0
   23.2321  -18.9019    0.0000 C   0  0
   22.0820  -16.8061    0.0000 C   0  0
   28.0717  -16.0822    0.0000 C   0  0
   22.0177  -18.2072    0.0000 C   0  0
   29.2801  -16.7828    0.0000 S   0  0
   28.3693  -14.7219    0.0000 N   0  0
   20.7918  -18.8959    0.0000 N   0  0
   30.3193  -15.8486    0.0000 C   0  0
   29.7471  -14.5759    0.0000 N   0  0
   31.7204  -15.8428    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
  9 11  2  0
 15 16  2  0
M  END
> <Source_Id>
C08050
D00870
DB00576

> <Synonyms>
Sulfamethizole
Sulfamethizole (JP15/USP/INN)
 Thiosulfil (TN)
Sulfamethizole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sulfamethizole

> <Canonical_Smiles>
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1

> <MMDid>
5154

> <Molecular_Formula>
C9H10N4O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.024518

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   24.8445  -16.7474    0.0000 C   0  0
   26.0458  -16.0477    0.0000 S   0  0
   24.8445  -18.1527    0.0000 C   0  0
   23.6375  -16.0477    0.0000 C   0  0
   27.2586  -16.7474    0.0000 N   0  5
   27.0370  -15.0507    0.0000 O   0  0
   25.0603  -15.0564    0.0000 O   0  0
   23.6375  -18.8466    0.0000 C   0  0
   22.4188  -16.7474    0.0000 C   0  0
   28.4715  -16.0477    0.0000 C   0  0
   22.4188  -18.1527    0.0000 C   0  0
   29.6784  -16.7474    0.0000 C   0  0
   28.4599  -14.6425    0.0000 O   0  0
   21.2000  -18.8407    0.0000 N   0  0
   27.0527  -18.5390    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
  9 11  2  0
M  CHG  2   5  -1  15   1
M  END
> <Source_Id>
C08051

> <Synonyms>
Sulfacetamide sodium anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfacetamide sodium anhydrous

> <Canonical_Smiles>
[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1

> <MMDid>
5155

> <Molecular_Formula>
C8H9N2NaO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.023159

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   22.3993  -17.8490    0.0000 C   0  0
   22.3993  -19.2489    0.0000 C   0  0
   23.6116  -19.9488    0.0000 C   0  0
   24.8240  -19.2489    0.0000 C   0  0
   24.8240  -17.8490    0.0000 C   0  0
   23.6116  -17.1490    0.0000 C   0  0
   26.0363  -19.9488    0.0000 N   0  0
   27.2486  -19.2489    0.0000 N   0  0
   27.2486  -17.8490    0.0000 C   0  0
   26.0363  -17.1490    0.0000 C   0  0
   29.6734  -17.8490    0.0000 O   0  0
   28.4610  -17.1490    0.0000 C   0  0
   21.0678  -17.4164    0.0000 O   0  0
   20.2450  -18.5489    0.0000 C   0  0
   21.0678  -19.6815    0.0000 O   0  0
   26.0363  -15.7491    0.0000 O   0  0
   28.4610  -15.7494    0.0000 O   0  0
   26.0363  -21.3487    0.0000 C   0  0
   27.2507  -22.0499    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
  2 15  1  0
 10 16  2  0
 12 17  2  0
  7 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C08052
D00872
DB00827

> <Synonyms>
Cinoxacin
Cinoxacin (JAN/USP/INN)
 CINX
 Cinobac (TN)
Cinoxacin

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cinoxacin

> <Canonical_Smiles>
CCN1N=C(C(=O)O)C(=O)c2cc3OCOc3cc12

> <MMDid>
5156

> <Molecular_Formula>
C12H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.058973

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   21.5393  -15.8035    0.0000 C   0  0
   21.5393  -14.3963    0.0000 C   0  0
   22.8058  -16.5071    0.0000 N   0  0
   20.3198  -16.5071    0.0000 C   0  0
   22.8058  -13.6927    0.0000 C   0  0
   20.3198  -13.6927    0.0000 C   0  0
   24.0253  -15.8035    0.0000 C   0  0
   22.8058  -17.8674    0.0000 C   0  0
   19.1471  -15.8503    0.0000 C   0  0
   20.3198  -17.8674    0.0000 F   0  0
   24.0253  -14.3963    0.0000 C   0  0
   22.8058  -12.2855    0.0000 O   0  0
   19.1471  -14.4431    0.0000 C   0  0
   17.9276  -16.5539    0.0000 N   0  0
   25.2450  -13.6927    0.0000 C   0  0
   17.9276  -13.7865    0.0000 F   0  0
   17.9276  -17.9143    0.0000 C   0  0
   16.7079  -15.8973    0.0000 C   0  0
   25.2450  -12.2855    0.0000 O   0  0
   26.4645  -14.3963    0.0000 O   0  0
   16.7079  -18.6647    0.0000 C   0  0
   15.4884  -16.6009    0.0000 C   0  0
   15.4884  -17.9611    0.0000 N   0  0
   16.7079  -20.0719    0.0000 C   0  0
   21.5863  -18.5709    0.0000 C   0  0
   28.8567  -15.9911    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  1  0
  7 11  2  0
  9 13  1  0
 22 23  1  0
  8 25  1  0
M  END
> <Source_Id>
C08053
D00873

> <Synonyms>
Lomefloxacin hydrochloride
Lomefloxacin hydrochloride (JAN/USAN)
 LFLX
 Maxaquin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lomefloxacin hydrochloride

> <Canonical_Smiles>
Cl.CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <MMDid>
5157

> <Molecular_Formula>
C17H20ClF2N3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.11612611

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   40.0400  -17.5700    0.0000 Cl  0  0
   32.3400  -17.2900    0.0000 C   0  0
   33.5300  -17.9900    0.0000 N   0  0
   31.1500  -17.9900    0.0000 C   0  0
   32.3400  -15.8900    0.0000 C   0  0
   33.5300  -19.3900    0.0000 C   0  0
   34.7900  -17.2900    0.0000 C   0  0
   29.8900  -17.2900    0.0000 C   0  0
   31.1500  -19.3900    0.0000 O   0  0
   33.5300  -15.1900    0.0000 C   0  0
   31.1500  -15.1900    0.0000 C   0  0
   34.2300  -20.5800    0.0000 C   0  0
   32.8300  -20.5800    0.0000 C   0  0
   34.7900  -15.8900    0.0000 C   0  0
   28.7700  -18.2000    0.0000 N   0  0
   29.8900  -15.8900    0.0000 C   0  0
   29.8900  -20.0900    0.0000 C   0  0
   33.5300  -13.7900    0.0000 O   0  0
   35.9800  -15.1900    0.0000 C   0  0
   27.9300  -17.0800    0.0000 C   0  0
   27.9300  -19.3200    0.0000 C   0  0
   28.7000  -15.1900    0.0000 F   0  0
   37.1700  -15.8900    0.0000 O   0  0
   35.9800  -13.7900    0.0000 O   0  0
   26.6000  -17.5000    0.0000 C   0  0
   26.6000  -18.9000    0.0000 C   0  0
   25.3400  -16.8000    0.0000 C   0  0
   25.4100  -19.6000    0.0000 N   0  0
   24.1500  -17.5000    0.0000 C   0  0
   24.1500  -18.9000    0.0000 C   0  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 10 14  1  0
 11 16  1  0
 12 13  1  0
 25 26  1  0
 29 30  1  0
M  END
> <Source_Id>
C08054
D00874

> <Synonyms>
Moxifloxacin hydrochloride
Moxifloxacin hydrochloride (JAN/USAN)
 MFLX
 Avelox (TN)
 Vigamox (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Moxifloxacin hydrochloride

> <Canonical_Smiles>
Cl.COc1c(N2CC3CCCNC3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O

> <MMDid>
5158

> <Molecular_Formula>
C21H25ClFN3O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.15176291

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   20.2426  -16.8240    0.0000 C   0  0
   21.4709  -17.5226    0.0000 C   0  0
   19.0434  -17.5226    0.0000 C   0  0
   20.2426  -15.4211    0.0000 C   0  0
   21.4709  -18.9255    0.0000 C   0  0
   22.6760  -16.8181    0.0000 O   0  0
   19.0434  -18.9255    0.0000 C   0  0
   19.0317  -14.7341    0.0000 O   0  0
   21.4535  -14.7224    0.0000 O   0  5
   20.2426  -19.6358    0.0000 C   0  0
   20.2426  -21.0273    0.0000 N   0  0
   23.4678  -13.7211    0.0000 Na  0  3
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
  7 10  2  0
M  CHG  2   9  -1  12   1
M  END
> <Source_Id>
C08055

> <Synonyms>
Aminosalicylate sodium anhydrous
 Sodium p-aminosalicylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aminosalicylate sodium anhydrous

> <Canonical_Smiles>
[Na+].Nc1ccc(C(=O)[O-])c(O)c1

> <MMDid>
5159

> <Molecular_Formula>
C7H6NNaO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.024539

$$$$

  SciTegic01210910582D

  7  7  0  0  1  0            999 V2000
   24.5033  -16.8772    0.0000 C   0  0
   25.9039  -16.8772    0.0000 O   0  0
   26.3366  -15.5452    0.0000 N   0  0
   25.2036  -14.7219    0.0000 C   0  0
   24.0705  -15.5452    0.0000 C   0  0  2  0  0  0
   25.2036  -13.3057    0.0000 O   0  0
   22.7503  -15.1162    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  5  7  1  1
M  END
> <Source_Id>
C08057
LMPK14000007

> <Synonyms>
Cycloserine
 D-Cycloserine
LMPK14000007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cycloserine

> <Canonical_Smiles>
N[C@@H]1CONC1=O

> <MMDid>
5160

> <Molecular_Formula>
C3H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.042928

$$$$

  SciTegic01210910582D

 63 68  0  0  1  0            999 V2000
   27.3718  -12.9612    0.0000 C   0  0  1  0  0  0
   27.3718  -14.3783    0.0000 C   0  0  2  0  0  0
   29.7337  -14.3109    0.0000 O   0  0
   29.7337  -12.9612    0.0000 C   0  0  2  0  0  0
   28.5190  -12.2864    0.0000 C   0  0  1  0  0  0
   32.0281  -12.9612    0.0000 C   0  0
   30.8809  -12.2864    0.0000 C   0  0  2  0  0  0
   33.2427  -15.0532    0.0000 C   0  0
   34.3900  -14.3783    0.0000 C   0  0
   34.3900  -12.9612    0.0000 C   0  0
   33.2427  -12.2864    0.0000 C   0  0
   30.8809  -10.9367    0.0000 C   0  0
   28.5190  -10.9367    0.0000 C   0  0
   26.2246  -12.2864    0.0000 O   0  0
   35.5372  -15.0532    0.0000 C   0  0
   32.0955  -14.3783    0.0000 O   0  0
   33.2427  -16.6728    0.0000 N   0  0
   26.2246  -15.0532    0.0000 C   0  0  2  0  0  0
   25.0774  -14.3783    0.0000 O   0  0
   26.2246  -16.6728    0.0000 C   0  0  1  0  0  0
   32.0955  -17.3476    0.0000 C   0  0
   32.0955  -18.6973    0.0000 C   0  0
   30.8809  -16.6728    0.0000 C   0  0
   29.7337  -17.3476    0.0000 C   0  0
   29.7337  -18.6973    0.0000 C   0  0
   30.8809  -19.3721    0.0000 C   0  0
   28.5864  -16.6728    0.0000 C   0  0
   27.3718  -17.3476    0.0000 C   0  0
   27.3718  -18.6973    0.0000 C   0  0
   28.5864  -19.3721    0.0000 C   0  0
   30.8809  -15.3231    0.0000 O   0  0
   28.5864  -15.3231    0.0000 O   0  0
   26.2246  -13.2987    0.0000 C   0  0
   23.8626  -13.7035    0.0000 C   0  0
   22.7154  -14.3783    0.0000 C   0  0
   23.8626  -12.3538    0.0000 O   0  0
   25.0774  -17.3476    0.0000 C   0  0  1  0  0  0
   23.9301  -16.6728    0.0000 O   0  0
   25.0774  -18.6973    0.0000 C   0  0
   25.0774  -15.7280    0.0000 C   0  0
   22.7829  -17.3476    0.0000 C   0  0
   23.9301  -19.3721    0.0000 C   0  0
   23.9301  -20.7218    0.0000 O   0  0
   26.2246  -19.3721    0.0000 O   0  0
   26.2246  -20.7218    0.0000 C   0  0  1  0  0  0
   28.5864  -20.7218    0.0000 C   0  0
   26.2246  -22.0714    0.0000 C   0  0
   27.3718  -15.9979    0.0000 C   0  0
   30.8809  -20.7218    0.0000 O   0  0
   29.6662  -21.3966    0.0000 O   0  0
   33.2737  -19.3910    0.0000 C   0  0
   34.4690  -18.7142    0.0000 N   0  0
   35.6404  -19.4036    0.0000 N   0  0
   35.6286  -20.7908    0.0000 C   0  0
   36.8320  -21.4992    0.0000 C   0  0
   38.0473  -20.8114    0.0000 N   0  0
   38.0590  -19.4242    0.0000 C   0  0
   36.8557  -18.7157    0.0000 C   0  0
   39.2562  -21.5232    0.0000 C   0  0
   39.2562  -22.9232    0.0000 C   0  0
   40.5877  -23.3558    0.0000 C   0  0
   41.4106  -22.2232    0.0000 C   0  0
   40.5877  -21.0905    0.0000 C   0  0
  1  2  1  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  7 12  1  1
  5 13  1  6
  1 14  1  6
  9 15  1  0
  8 16  2  0
  8 17  1  0
  2 18  1  0
 18 19  1  1
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 23 31  1  0
 27 32  1  0
  2 33  1  1
 19 34  1  0
 34 35  1  0
 34 36  2  0
 26 22  2  0
 20 37  1  0
 37 38  1  6
 37 39  1  0
 20 40  1  6
 38 41  1  0
 39 42  2  0
 42 43  1  0
 29 44  1  0
 44 45  1  0
 43 45  1  0
 30 46  1  0
 45 46  1  0
 45 47  1  6
 28 48  1  0
 26 49  1  0
 50 46  2  0
 22 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 53 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 59 63  1  0
M  END
> <Source_Id>
C08059

> <Synonyms>
Rifapentine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rifapentine

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(\C=N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O

> <MMDid>
5161

> <Molecular_Formula>
C47H64N4O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.452076

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
    0.6724    0.4724    0.0000 C   0  0
   -0.6897    0.4345    0.0000 C   0  0
    0.6897   -0.3207    0.0000 C   0  0
    1.3414    0.8793    0.0000 C   0  0
   -0.6793   -0.3483    0.0000 C   0  0
   -1.3793    0.8172    0.0000 C   0  0
    0.0172   -0.7276    0.0000 N   0  0
    1.3793   -0.7000    0.0000 C   0  0
    2.0379    0.5000    0.0000 C   0  0
   -1.3517   -0.7552    0.0000 C   0  0
   -2.0552    0.4103    0.0000 C   0  0
    2.0552   -0.2862    0.0000 C   0  0
   -2.0414   -0.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
  5  7  1  0
  9 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C08060

> <Synonyms>
Carbazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbazole

> <Canonical_Smiles>
c1ccc2c(c1)[nH]c3ccccc23

> <MMDid>
5162

> <Molecular_Formula>
C12H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.073499

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.2759    0.0690    0.0000 C   0  0
   -0.5483    0.0931    0.0000 C   0  0
    0.6690   -0.6103    0.0000 C   0  0
    0.6690    0.7552    0.0000 C   0  0
   -0.9241    0.7897    0.0000 C   0  0
   -0.9655   -0.5724    0.0000 C   0  0
    1.4621   -0.6069    0.0000 C   0  0
    0.2586   -1.3276    0.0000 O   0  0
    1.4517    0.7586    0.0000 C   0  0
   -1.7138    0.8103    0.0000 C   0  0
   -0.4897    1.4897    0.0000 N   0  0
   -1.7517   -0.5517    0.0000 C   0  0
    1.8517    0.0759    0.0000 C   0  0
    1.8793   -1.3207    0.0000 O   0  0
   -2.1241    0.1448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
 10 15  1  0
  9 13  1  0
 12 15  2  0
M  END
> <Source_Id>
C08061

> <Synonyms>
2'-Aminobiphenyl-2,3-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Aminobiphenyl-2,3-diol

> <Canonical_Smiles>
Nc1ccccc1c2cccc(O)c2O

> <MMDid>
5163

> <Molecular_Formula>
C12H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.078979

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   -1.2517   -0.2345    0.0000 C   0  0
   -0.4276   -0.2621    0.0000 C   0  0
   -1.6276    0.4586    0.0000 C   0  0
   -1.6690   -0.9000    0.0000 C   0  0
   -0.0345    0.4276    0.0000 C   0  0
   -0.0241   -0.9793    0.0000 O   0  0
   -2.4138    0.4828    0.0000 C   0  0
   -1.1931    1.1621    0.0000 N   0  0
   -2.4517   -0.8793    0.0000 C   0  0
    0.7483    0.4310    0.0000 C   0  0
   -2.8276   -0.1862    0.0000 C   0  0
    1.1655   -0.2828    0.0000 C   0  0
    1.9897   -0.2793    0.0000 C   0  0
    2.4000    0.4379    0.0000 C   0  0
    2.4069   -0.9897    0.0000 O   0  0
    3.2241    0.4414    0.0000 O   0  0
    1.9828    1.1517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
  9 11  2  0
M  END
> <Source_Id>
C08062

> <Synonyms>
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate

> <Canonical_Smiles>
Nc1ccccc1C(=O)\C=C/C=C(/O)\C(=O)O

> <MMDid>
5164

> <Molecular_Formula>
C12H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.068809

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000   -0.8241    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0034   -1.6517    0.0000 O   0  0
   -0.7138    0.4138    0.0000 C   0  0
    0.7138    0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.0034    1.6517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  2  0
  6  7  1  0
M  END
> <Source_Id>
C08063

> <Synonyms>
1,4-Cyclohexanedione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Cyclohexanedione

> <Canonical_Smiles>
O=C1CCC(=O)CC1

> <MMDid>
5165

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
   -0.0310   -0.7000    0.0000 C   0  0
   -0.0586    0.1586    0.0000 C   0  0
   -0.7448   -1.1103    0.0000 C   0  0  2  0  0  0
    0.6586   -1.1035    0.0000 C   0  0
    0.6586    0.5862    0.0000 C   0  0
   -0.7828    0.5552    0.0000 O   0  0
   -1.4586   -0.6966    0.0000 O   0  0
   -0.7448   -1.9345    0.0000 C   0  0  1  0  0  0
    1.3931   -0.6862    0.0000 C   0  0
    0.6586   -1.9379    0.0000 O   0  0
    1.3931    0.1586    0.0000 C   0  0
   -1.5000    0.9586    0.0000 C   0  0  2  0  0  0
   -2.1724   -1.1103    0.0000 C   0  0  1  0  0  0
   -1.4586   -2.3483    0.0000 C   0  0  2  0  0  0
   -0.0310   -2.3483    0.0000 O   0  0
    2.1276   -1.1138    0.0000 C   0  0
    2.1310    0.5828    0.0000 O   0  0
   -1.5103    1.7828    0.0000 O   0  0
   -2.2103    0.5414    0.0000 C   0  0  1  0  0  0
   -2.1724   -1.9345    0.0000 C   0  0  2  0  0  0
   -2.8897   -0.6966    0.0000 C   0  0
   -1.4552   -3.1724    0.0000 O   0  0
    2.8655   -0.6931    0.0000 C   0  0
    2.1241   -1.9517    0.0000 O   0  0
    2.8690    0.1621    0.0000 C   0  0
   -2.2310    2.1897    0.0000 C   0  0  1  0  0  0
   -2.9345    0.9448    0.0000 C   0  0  2  0  0  0
   -2.2069   -0.2828    0.0000 O   0  0
   -2.8897   -2.3483    0.0000 O   0  0
   -3.6034   -1.1103    0.0000 O   0  0
    3.5897    0.5793    0.0000 C   0  0
   -2.9379    1.7690    0.0000 C   0  0  2  0  0  0
   -2.2379    3.0138    0.0000 C   0  0
   -3.6414    0.5241    0.0000 O   0  0
    3.5897    1.4138    0.0000 C   0  0
    4.3103    0.1655    0.0000 C   0  0
   -3.6621    2.1793    0.0000 O   0  0
   -2.9552    3.4207    0.0000 O   0  0
    4.3138    1.8345    0.0000 C   0  0
    5.0310    0.5759    0.0000 C   0  0
    5.0310    1.4103    0.0000 C   0  0
    5.7586    1.8241    0.0000 O   0  0
  1  2  2  0
  3  1  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
 12  6  1  1
  7 13  1  0
  8 14  1  0
  8 15  1  6
  9 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  1  1
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 19 28  1  6
 20 29  1  6
 21 30  1  0
 25 31  1  0
 26 32  1  0
 26 33  1  1
 27 34  1  1
 31 35  1  0
 31 36  2  0
 32 37  1  6
 33 38  1  0
 35 39  2  0
 36 40  1  0
 39 41  1  0
 41 42  1  0
  9 11  1  0
 14 20  1  0
 23 25  2  0
 27 32  1  0
 40 41  2  0
M  END
> <Source_Id>
C08064

> <Synonyms>
Saponarin
 Isovitexin-7-O-beta-D-glucopyranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saponarin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c(O)c2[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5166

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   25.7602  -13.7141    0.0000 C   0  0
   25.7602  -15.1083    0.0000 S   0  0
   26.9735  -13.0140    0.0000 C   0  0
   24.5466  -13.0140    0.0000 C   0  0
   25.7542  -16.5085    0.0000 C   0  0
   28.1869  -13.7141    0.0000 N   0  0
   23.3332  -13.7141    0.0000 C   0  0
   24.5349  -17.2086    0.0000 C   0  0
   26.9676  -17.2202    0.0000 C   0  0
   29.2897  -12.8448    0.0000 C   0  0
   28.6771  -15.0209    0.0000 C   0  0
   22.1313  -13.0140    0.0000 C   0  0
   24.5292  -18.6087    0.0000 C   0  0
   23.3156  -16.5027    0.0000 Cl  0  0
   26.9560  -18.6263    0.0000 C   0  0
   28.1695  -16.5027    0.0000 Cl  0  0
   30.4389  -13.6207    0.0000 C   0  0
   30.0655  -15.0325    0.0000 N   0  0
   20.9237  -13.7141    0.0000 C   0  0
   22.1313  -11.6138    0.0000 C   0  0
   25.7368  -19.3146    0.0000 C   0  0
   19.7044  -13.0140    0.0000 C   0  0
   20.9237  -10.9080    0.0000 C   0  0
   19.7044  -11.6138    0.0000 C   0  0
   18.4853  -10.9138    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  2  0
 12 19  1  0
 12 20  2  0
 13 21  2  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 15 21  1  0
 17 18  1  0
 23 24  2  0
M  END
> <Source_Id>
C08065
D07598
DB00639

> <Synonyms>
Butoconazole
Butoconazole (INN)
 Gynofort (TN)
Butoconazole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Butoconazole

> <Canonical_Smiles>
Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1

> <MMDid>
5167

> <Molecular_Formula>
C19H17Cl3N2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.01780213

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   26.1363  -17.7940    0.0000 C   0  0
   26.1363  -19.1915    0.0000 S   0  0
   27.3415  -17.0953    0.0000 C   0  0
   24.9251  -17.0953    0.0000 C   0  0
   26.1246  -20.5946    0.0000 C   0  0
   28.5526  -17.7940    0.0000 N   0  0
   23.7141  -17.7940    0.0000 C   0  0
   24.9077  -21.2875    0.0000 C   0  0
   27.3356  -21.3051    0.0000 C   0  0
   29.6530  -16.9265    0.0000 C   0  0
   29.0417  -19.0983    0.0000 C   0  0
   22.5088  -17.0953    0.0000 C   0  0
   24.9018  -22.6909    0.0000 C   0  0
   23.6908  -20.5830    0.0000 Cl  0  0
   27.3999  -22.7025    0.0000 C   0  0
   28.5409  -20.5830    0.0000 Cl  0  0
   30.8116  -17.7008    0.0000 C   0  0
   30.4332  -19.1100    0.0000 N   0  0
   21.2977  -17.7940    0.0000 C   0  0
   22.5088  -15.6863    0.0000 C   0  0
   26.1130  -23.4012    0.0000 C   0  0
   20.0809  -17.0953    0.0000 C   0  0
   21.2977  -14.9875    0.0000 C   0  0
   20.0809  -15.6863    0.0000 C   0  0
   18.8639  -14.9933    0.0000 Cl  0  0
   19.5394  -21.5379    0.0000 N   0  3
   18.3224  -22.2309    0.0000 O   0  0
   19.5335  -20.1347    0.0000 O   0  0
   20.7504  -22.2366    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  2  0
 12 19  1  0
 12 20  2  0
 13 21  2  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 15 21  1  0
 17 18  1  0
 23 24  2  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
M  CHG  2  26   1  29  -1
M  END
> <Source_Id>
C08066

> <Synonyms>
Butoconazole nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butoconazole nitrate

> <Canonical_Smiles>
O[N+](=O)[O-].Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1

> <MMDid>
5168

> <Molecular_Formula>
C19H18Cl3N3O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.01344613

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    1.7500  -18.4100    0.0000 C   0  0
    1.7500  -19.8100    0.0000 C   0  0
    2.9624  -20.5100    0.0000 C   0  0
    4.1749  -19.8100    0.0000 C   0  0
    4.1749  -18.4100    0.0000 C   0  0
    2.9624  -17.7100    0.0000 C   0  0
    5.3873  -20.5100    0.0000 C   0  0
    6.5997  -19.8100    0.0000 C   0  0
    6.5997  -18.4100    0.0000 C   0  0
    5.3873  -17.7100    0.0000 C   0  0
    5.3873  -16.3100    0.0000 C   0  0
    6.6018  -15.6088    0.0000 N   0  0
    7.7983  -16.2998    0.0000 C   0  0
    6.6018  -14.2102    0.0000 C   0  0
    8.9851  -15.6146    0.0000 C   0  0
   10.1766  -16.3028    0.0000 C   0  0
   11.3891  -15.6029    0.0000 C   0  0
   11.3893  -14.2029    0.0000 C   0  0
   10.1978  -13.5148    0.0000 C   0  0
    8.9853  -14.2146    0.0000 C   0  0
   12.6141  -13.4958    0.0000 C   0  0
   13.8266  -12.7958    0.0000 C   0  0
   13.3167  -14.7126    0.0000 C   0  0
   11.9168  -12.2880    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <Source_Id>
C08067
D07596
DB01091

> <Synonyms>
Butenafine
Butenafine (INN)
Butenafine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Butenafine

> <Canonical_Smiles>
CN(Cc1ccc(cc1)C(C)(C)C)Cc2cccc3ccccc23

> <MMDid>
5169

> <Molecular_Formula>
C23H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.214349

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   31.4296  -15.4056    0.0000 C   0  0
   31.4296  -14.0060    0.0000 C   0  0
   30.2167  -16.1054    0.0000 C   0  0
   32.6485  -16.1054    0.0000 C   0  0
   32.6427  -13.3004    0.0000 C   0  0
   30.2224  -13.3004    0.0000 O   0  0
   30.2167  -17.5051    0.0000 C   0  0
   28.9920  -15.4056    0.0000 Cl  0  0
   32.6485  -17.5051    0.0000 C   0  0
   33.8497  -14.0119    0.0000 N   0  0
   29.0096  -14.0060    0.0000 C   0  0
   31.4296  -18.2106    0.0000 C   0  0
   34.9905  -13.2021    0.0000 C   0  0
   34.2602  -15.3389    0.0000 C   0  0
   27.8024  -13.3004    0.0000 C   0  0
   31.4179  -19.6045    0.0000 Cl  0  0
   36.0984  -14.0385    0.0000 C   0  0
   35.6558  -15.3580    0.0000 N   0  0
   26.5952  -14.0060    0.0000 C   0  0
   27.8024  -11.9007    0.0000 C   0  0
   25.3764  -13.3004    0.0000 C   0  0
   26.5952  -11.2009    0.0000 C   0  0
   25.3764  -11.9007    0.0000 C   0  0
   24.1575  -11.2009    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  9 12  1  0
 17 18  1  0
 22 23  2  0
M  END
> <Source_Id>
C08068
D03936
DB01127

> <Synonyms>
Econazole
Econazole (USAN/INN)
Econazole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Econazole

> <Canonical_Smiles>
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

> <MMDid>
5170

> <Molecular_Formula>
C18H15Cl3N2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.02499613

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   31.4185  -15.4000    0.0000 C   0  0
   31.4185  -13.9998    0.0000 C   0  0
   30.2051  -16.1001    0.0000 C   0  0
   32.6377  -16.1001    0.0000 C   0  0
   32.6320  -13.2940    0.0000 C   0  0
   30.2109  -13.2940    0.0000 O   0  0
   30.2051  -17.5003    0.0000 C   0  0
   28.9799  -15.4000    0.0000 Cl  0  0
   32.6377  -17.5003    0.0000 C   0  0
   33.8395  -14.0057    0.0000 N   0  0
   28.9975  -13.9998    0.0000 C   0  0
   31.4185  -18.2061    0.0000 C   0  0
   34.9585  -13.1625    0.0000 C   0  0
   34.2851  -15.3186    0.0000 C   0  0
   27.7898  -13.2940    0.0000 C   0  0
   31.4068  -19.6006    0.0000 Cl  0  0
   36.0887  -13.9692    0.0000 C   0  0
   35.6813  -15.3006    0.0000 N   0  0
   26.5822  -13.9998    0.0000 C   0  0
   27.7898  -11.8938    0.0000 C   0  0
   25.3628  -13.2940    0.0000 C   0  0
   26.5822  -11.1937    0.0000 C   0  0
   25.3628  -11.8938    0.0000 C   0  0
   24.1435  -11.1937    0.0000 Cl  0  0
   25.6371  -18.5154    0.0000 N   0  3
   24.4294  -19.2038    0.0000 O   0  0
   25.6312  -17.1152    0.0000 O   0  0
   26.8447  -19.2155    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  9 12  1  0
 17 18  1  0
 22 23  2  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
M  CHG  2  25   1  28  -1
M  END
> <Source_Id>
C08069

> <Synonyms>
Econazole nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Econazole nitrate

> <Canonical_Smiles>
O[N+](=O)[O-].Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

> <MMDid>
5171

> <Molecular_Formula>
C18H16Cl3N3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.02064013

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   28.8616  -20.6584    0.0000 N   0  3
   27.6511  -21.3483    0.0000 O   0  0
   28.8556  -19.2550    0.0000 O   0  0
   30.0719  -21.3600    0.0000 O   0  5
   27.3300  -13.6309    0.0000 C   0  0
   27.3300  -15.0363    0.0000 C   0  0
   28.5246  -15.7390    0.0000 C   0  0
   29.7894  -15.0363    0.0000 C   0  0
   29.7894  -13.6309    0.0000 C   0  0
   28.5246  -12.9283    0.0000 C   0  0
   30.9840  -15.7390    0.0000 C   0  0
   32.2488  -15.0363    0.0000 O   0  0
   33.4434  -15.7390    0.0000 C   0  0
   34.6379  -15.0363    0.0000 C   0  0
   35.9027  -15.7390    0.0000 N   0  0
   28.5246  -17.1444    0.0000 Cl  0  0
   26.1355  -12.9283    0.0000 Cl  0  0
   33.4434  -17.1444    0.0000 C   0  0
   32.2488  -17.8470    0.0000 C   0  0
   32.2488  -19.2524    0.0000 C   0  0
   33.4434  -19.9551    0.0000 C   0  0
   34.6379  -19.2524    0.0000 C   0  0
   34.6379  -17.8470    0.0000 C   0  0
   31.0542  -17.1444    0.0000 Cl  0  0
   33.4434  -21.3604    0.0000 Cl  0  0
   35.9027  -17.1444    0.0000 C   0  0
   37.2378  -17.5660    0.0000 N   0  0
   38.0108  -16.4417    0.0000 C   0  0
   37.2378  -15.3174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
  5 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 19 24  1  0
 21 25  1  0
 15 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 29  1  0
M  CHG  2   1   1   4  -1
M  END
> <Source_Id>
C08070

> <Synonyms>
Miconazole nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miconazole nitrate

> <Canonical_Smiles>
O[N+](=O)[O-].Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
5172

> <Molecular_Formula>
C18H15Cl4N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.98166784

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   26.0400  -18.5500    0.0000 C   0  0
   26.0400  -19.9500    0.0000 C   0  0
   27.2300  -20.6500    0.0000 C   0  0
   28.4900  -19.9500    0.0000 C   0  0
   28.4900  -18.5500    0.0000 C   0  0
   27.2300  -17.8500    0.0000 C   0  0
   29.6800  -20.6500    0.0000 C   0  0
   30.8700  -19.9500    0.0000 C   0  0
   30.8700  -18.5500    0.0000 C   0  0
   29.6800  -17.8500    0.0000 C   0  0
   29.6800  -16.4500    0.0000 C   0  0
   30.8700  -15.7500    0.0000 N   0  0
   32.0600  -16.4500    0.0000 C   0  0
   30.8700  -14.3500    0.0000 C   0  0
   33.2500  -15.7500    0.0000 C   0  0
   34.4400  -16.4500    0.0000 C   0  0
   35.6300  -15.7500    0.0000 C   0  0
   36.8200  -16.4500    0.0000 C   0  0
   38.0800  -15.7500    0.0000 C   0  0
   38.0800  -14.3500    0.0000 C   0  0
   36.8900  -13.6500    0.0000 C   0  0
   35.6300  -14.3500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
M  END
> <Source_Id>
C08071

> <Synonyms>
Naftifine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naftifine

> <Canonical_Smiles>
CN(C\C=C\c1ccccc1)Cc2cccc3ccccc23

> <MMDid>
5173

> <Molecular_Formula>
C21H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.167399

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   26.0400  -18.5500    0.0000 C   0  0
   26.0400  -19.9500    0.0000 C   0  0
   27.2300  -20.6500    0.0000 C   0  0
   28.4900  -19.9500    0.0000 C   0  0
   28.4900  -18.5500    0.0000 C   0  0
   27.2300  -17.8500    0.0000 C   0  0
   29.6800  -20.6500    0.0000 C   0  0
   30.8700  -19.9500    0.0000 C   0  0
   30.8700  -18.5500    0.0000 C   0  0
   29.6800  -17.8500    0.0000 C   0  0
   29.6800  -16.4500    0.0000 C   0  0
   30.8700  -15.7500    0.0000 N   0  0
   32.0600  -16.4500    0.0000 C   0  0
   30.8700  -14.3500    0.0000 C   0  0
   33.2500  -15.7500    0.0000 C   0  0
   34.4400  -16.4500    0.0000 C   0  0
   35.6300  -15.7500    0.0000 C   0  0
   36.8200  -16.4500    0.0000 C   0  0
   38.0800  -15.7500    0.0000 C   0  0
   38.0800  -14.3500    0.0000 C   0  0
   36.8900  -13.6500    0.0000 C   0  0
   35.6300  -14.3500    0.0000 C   0  0
   36.9600  -19.6700    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
M  END
> <Source_Id>
C08072
D00883

> <Synonyms>
Naftifine hydrochloride
Naftifine hydrochloride (USP)
 Naftin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Naftifine hydrochloride

> <Canonical_Smiles>
Cl.CN(C\C=C\c1ccccc1)Cc2cccc3ccccc23

> <MMDid>
5174

> <Molecular_Formula>
C21H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.14407671

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   20.2721  -19.1041    0.0000 C   0  0
   19.0545  -18.4075    0.0000 O   0  0
   17.8390  -19.1074    0.0000 C   0  0  1  0  0  0
   17.8409  -20.5110    0.0000 C   0  0  2  0  0  0
   19.0583  -21.2148    0.0000 C   0  0  1  0  0  0
   20.2739  -20.5078    0.0000 C   0  0  2  0  0  0
   19.0687  -12.8201    0.0000 C   0  0  2  0  0  0
   19.0687  -14.2205    0.0000 C   0  0  2  0  0  0
   20.2852  -14.9172    0.0000 C   0  0  1  0  0  0
   21.4877  -14.2205    0.0000 O   0  0
   21.4877  -12.8201    0.0000 C   0  0  1  0  0  0
   20.2852  -12.1163    0.0000 C   0  0
   22.6928  -12.1163    0.0000 C   0  0
   23.9032  -12.8130    0.0000 C   0  0  2  0  0  0
   25.1134  -12.1094    0.0000 C   0  0
   26.3239  -12.8061    0.0000 C   0  0  2  0  0  0
   27.5343  -12.1023    0.0000 C   0  0  1  0  0  0
   28.7446  -12.7990    0.0000 C   0  0
   29.9479  -12.0952    0.0000 C   0  0
   32.3688  -12.0883    0.0000 O   0  0
   20.2871  -16.3175    0.0000 C   0  0
   21.4947  -17.0197    0.0000 C   0  0  2  0  0  0
   22.6998  -16.3105    0.0000 C   0  0
   23.9101  -17.0141    0.0000 C   0  0
   25.1205  -16.3105    0.0000 C   0  0
   26.3310  -17.0141    0.0000 C   0  0
   27.5412  -16.3105    0.0000 C   0  0
   28.7517  -17.0141    0.0000 C   0  0
   29.9550  -16.3105    0.0000 C   0  0
   31.1654  -17.0141    0.0000 C   0  0
   32.3057  -16.3105    0.0000 C   0  0
   32.3688  -14.9101    0.0000 C   0  0  2  0  0  0
   31.1516  -14.2195    0.0000 O   0  0
   31.1443  -12.8130    0.0000 C   0  0
   26.3168  -11.4057    0.0000 O   0  0
   23.8961  -14.2134    0.0000 O   0  0
   21.4754  -11.4197    0.0000 O   0  0
   21.4823  -18.4146    0.0000 O   0  0
   33.5790  -14.2063    0.0000 C   0  0
   17.8512  -12.1163    0.0000 O   0  0
   17.8512  -14.9101    0.0000 C   0  0
   16.6198  -21.2012    0.0000 O   0  0
   19.0601  -22.6150    0.0000 N   0  0
   21.4815  -21.2099    0.0000 O   0  0
   16.6244  -18.4124    0.0000 C   0  0
   16.6416  -14.2065    0.0000 O   0  0
   17.8433  -16.3105    0.0000 O   0  0
 12  7  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 11 13  1  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  1  2  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  2  3  1  0
 31 32  1  0
 16 15  1  1
 32 33  1  0
  3  4  1  0
 33 34  1  0
 16 17  1  0
 16 35  1  0
 17 35  1  6
  4  5  1  0
 14 36  1  6
 17 18  1  0
 11 37  1  6
  5  6  1  0
 18 19  2  0
 22 38  1  6
 19 34  1  0
 32 39  1  6
  7  8  1  0
  7 40  1  1
 34 20  2  0
  8 41  1  6
 38  1  1  0
  8  9  1  0
  4 42  1  6
  9 21  1  1
  5 43  1  1
  9 10  1  0
  6 44  1  1
 21 22  1  0
  3 45  1  1
 10 11  1  0
 41 46  2  0
 22 23  1  0
 41 47  1  0
 11 12  1  0
 23 24  2  0
M  END
> <Source_Id>
C08073
DB00826

> <Synonyms>
Natamycin
 Pimaricin
Natamycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Natamycin

> <Canonical_Smiles>
C[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O)OC4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O

> <MMDid>
5175

> <Molecular_Formula>
C33H47NO13

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.304744

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   26.2831  -17.0390    0.0000 C   0  0
   27.5116  -16.3578    0.0000 C   0  0
   25.0893  -16.3171    0.0000 C   0  0
   26.2655  -18.4366    0.0000 N   0  0
   28.7113  -17.0857    0.0000 C   0  0
   27.5408  -14.9545    0.0000 C   0  0
   25.0483  -14.9428    0.0000 N   0  0
   25.0543  -19.1238    0.0000 O   0  0
   29.9400  -16.4044    0.0000 C   0  0
   28.7113  -18.4892    0.0000 Cl  0  0
   28.7637  -14.2847    0.0000 C   0  0
   26.1839  -14.1217    0.0000 C   0  0
   23.9069  -14.1217    0.0000 C   0  0
   23.8430  -18.4309    0.0000 C   0  0
   29.9633  -15.0009    0.0000 C   0  0
   25.7529  -12.7882    0.0000 C   0  0
   24.3495  -12.7882    0.0000 N   0  0
   22.6318  -19.1238    0.0000 C   0  0
   31.1921  -14.3313    0.0000 Cl  0  0
   21.4148  -18.4309    0.0000 C   0  0
   22.6376  -20.5273    0.0000 C   0  0
   20.2094  -19.1297    0.0000 C   0  0
   21.4090  -17.0274    0.0000 Cl  0  0
   21.4205  -21.2378    0.0000 C   0  0
   20.2094  -20.5330    0.0000 C   0  0
   18.9865  -21.2202    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  2  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  1  0
 11 15  2  0
 16 17  1  0
 24 25  2  0
M  END
> <Source_Id>
C08074

> <Synonyms>
Oxiconazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxiconazole

> <Canonical_Smiles>
Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
5176

> <Molecular_Formula>
C18H13Cl4N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.98127284

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   26.6269  -17.0747    0.0000 C   0  0
   27.8543  -16.4026    0.0000 C   0  0
   25.4347  -16.3617    0.0000 C   0  0
   26.6094  -18.4774    0.0000 N   0  0
   29.0524  -17.1215    0.0000 C   0  0
   27.8777  -14.9999    0.0000 C   0  0
   25.3939  -14.9882    0.0000 N   0  0
   25.3996  -19.1728    0.0000 O   0  0
   30.3439  -16.4493    0.0000 C   0  0
   29.0464  -18.5299    0.0000 Cl  0  0
   29.1049  -14.3279    0.0000 C   0  0
   26.5277  -14.1642    0.0000 C   0  0
   24.2602  -14.1642    0.0000 C   0  0
   24.1899  -18.4715    0.0000 C   0  0
   30.3030  -15.0467    0.0000 C   0  0
   26.0894  -12.8259    0.0000 C   0  0
   24.6925  -12.8259    0.0000 N   0  0
   22.9860  -19.1728    0.0000 C   0  0
   31.5302  -14.3747    0.0000 Cl  0  0
   21.7703  -18.4715    0.0000 C   0  0
   22.9860  -20.5812    0.0000 C   0  0
   20.5547  -19.1728    0.0000 C   0  0
   21.7645  -17.0688    0.0000 Cl  0  0
   21.7762  -21.2825    0.0000 C   0  0
   20.5605  -20.5812    0.0000 C   0  0
   19.3390  -21.2708    0.0000 Cl  0  0
   31.1756  -21.6618    0.0000 N   0  3
   31.1405  -20.2533    0.0000 O   0  0
   32.3737  -22.3689    0.0000 O   0  5
   29.9640  -22.3739    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  2  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  1  0
 11 15  2  0
 16 17  1  0
 24 25  2  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
M  CHG  2  27   1  29  -1
M  END
> <Source_Id>
C08075

> <Synonyms>
Oxiconazole nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxiconazole nitrate

> <Canonical_Smiles>
O[N+](=O)[O-].Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
5177

> <Molecular_Formula>
C18H14Cl4N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.97691684

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   25.4100  -13.6500    0.0000 C   0  0
   25.4100  -15.0500    0.0000 C   0  0
   26.6700  -15.7500    0.0000 C   0  0
   27.8600  -15.0500    0.0000 C   0  0
   27.8600  -13.6500    0.0000 C   0  0
   26.6700  -12.9500    0.0000 C   0  0
   24.2200  -12.9500    0.0000 Cl  0  0
   29.1200  -15.7500    0.0000 C   0  0
   30.3100  -15.0500    0.0000 S   0  0
   31.5000  -15.7500    0.0000 C   0  0
   32.6900  -15.0500    0.0000 C   0  0
   31.5000  -17.1500    0.0000 C   0  0
   33.8800  -15.7500    0.0000 N   0  0
   34.3000  -17.0800    0.0000 C   0  0
   30.2400  -17.8500    0.0000 C   0  0
   30.2400  -19.2500    0.0000 C   0  0
   31.4300  -19.9500    0.0000 C   0  0
   32.6900  -19.2500    0.0000 C   0  0
   32.6900  -17.8500    0.0000 C   0  0
   35.7000  -17.0800    0.0000 N   0  0
   36.1200  -15.7500    0.0000 C   0  0
   35.0000  -14.9100    0.0000 C   0  0
   29.0500  -17.1500    0.0000 Cl  0  0
   31.4300  -21.3500    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 13 22  1  0
 15 23  1  0
 17 24  1  0
M  END
> <Source_Id>
C08076

> <Synonyms>
Sulconazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulconazole

> <Canonical_Smiles>
Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

> <MMDid>
5178

> <Molecular_Formula>
C18H15Cl3N2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.00215213

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   25.4100  -18.8300    0.0000 C   0  0
   25.4100  -20.2300    0.0000 C   0  0
   26.6700  -20.9300    0.0000 C   0  0
   27.8600  -20.2300    0.0000 C   0  0
   27.8600  -18.8300    0.0000 C   0  0
   26.6700  -18.1300    0.0000 C   0  0
   29.0500  -20.9300    0.0000 C   0  0
   30.3100  -20.2300    0.0000 C   0  0
   30.3100  -18.8300    0.0000 C   0  0
   29.0500  -18.1300    0.0000 C   0  0
   29.0500  -16.7300    0.0000 C   0  0
   30.3100  -16.0300    0.0000 N   0  0
   31.5000  -16.7300    0.0000 C   0  0
   30.3100  -14.6300    0.0000 C   0  0
   32.6900  -16.0300    0.0000 C   0  0
   33.8800  -16.7300    0.0000 C   0  0
   35.0700  -16.0300    0.0000 C   0  0
   36.2600  -15.3300    0.0000 C   0  0
   37.5200  -14.6300    0.0000 C   0  0
   38.7100  -13.9300    0.0000 C   0  0
   36.8200  -13.3700    0.0000 C   0  0
   38.2200  -15.8200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C08079
D02375

> <Synonyms>
Terbinafine
Terbinafine (USAN/INN)
 Lamasil (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Terbinafine

> <Canonical_Smiles>
CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12

> <MMDid>
5179

> <Molecular_Formula>
C21H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.198699

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   19.7382  -18.8072    0.0000 C   0  0  1  0  0  0
   20.3968  -17.6009    0.0000 C   0  0
   21.1428  -18.8537    0.0000 O   0  0
   18.3337  -18.8537    0.0000 C   0  0
   19.2021  -20.1067    0.0000 O   0  0
   19.6741  -16.4002    0.0000 C   0  0
   21.7955  -17.5716    0.0000 C   0  0
   21.4575  -20.2933    0.0000 C   0  0  2  0  0  0
   17.3313  -19.8387    0.0000 N   0  0
   20.2569  -21.0160    0.0000 C   0  0
   20.3385  -15.1065    0.0000 C   0  0
   18.2695  -16.3945    0.0000 Cl  0  0
   22.4715  -16.3419    0.0000 C   0  0
   22.6463  -21.0217    0.0000 C   0  0
   15.9443  -19.7337    0.0000 C   0  0
   17.6577  -21.1965    0.0000 N   0  0
   21.7429  -15.1415    0.0000 C   0  0
   23.8760  -20.3515    0.0000 O   0  0
   15.4140  -21.0217    0.0000 N   0  0
   16.4747  -21.9251    0.0000 C   0  0
   22.4365  -13.9175    0.0000 Cl  0  0
   25.2688  -20.3515    0.0000 C   0  0
   25.9448  -19.1219    0.0000 C   0  0
   25.9914  -21.5578    0.0000 C   0  0
   27.3494  -19.0927    0.0000 C   0  0
   27.3961  -21.5288    0.0000 C   0  0
   28.0778  -20.2933    0.0000 C   0  0
   29.4823  -20.2700    0.0000 N   0  0
   30.1583  -19.0403    0.0000 C   0  0
   30.2050  -21.4704    0.0000 C   0  0
   31.5570  -19.0111    0.0000 C   0  0
   31.6153  -21.5114    0.0000 C   0  0
   32.2856  -20.2117    0.0000 N   0  0
   33.6784  -20.2467    0.0000 C   0  0
   34.4068  -21.3597    0.0000 C   0  0
   34.3428  -18.9529    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  1
  9 15  1  0
  9 16  1  0
 11 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  8 10  1  0
 13 17  1  0
 19 20  1  0
 26 27  2  0
 32 33  1  0
M  END
> <Source_Id>
C08080
DB00251

> <Synonyms>
Terconazole
Terconazole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Terconazole

> <Canonical_Smiles>
CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2

> <MMDid>
5180

> <Molecular_Formula>
C26H31Cl2N5O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.18039542

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   25.5438  -16.1821    0.0000 C   0  0
   25.5381  -17.5815    0.0000 C   0  0
   26.7625  -15.4824    0.0000 C   0  0
   24.3310  -15.4707    0.0000 O   0  0
   24.3194  -18.2754    0.0000 C   0  0
   26.7508  -18.2811    0.0000 C   0  0
   27.9638  -16.1821    0.0000 N   0  0
   23.1123  -16.1704    0.0000 C   0  0
   24.3136  -19.6748    0.0000 C   0  0
   23.1066  -17.5699    0.0000 Cl  0  0
   26.7451  -19.6865    0.0000 C   0  0
   29.1242  -15.3890    0.0000 C   0  0
   28.3603  -17.5232    0.0000 C   0  0
   21.8936  -15.4707    0.0000 C   0  0
   25.5264  -20.3862    0.0000 C   0  0
   30.2262  -16.2345    0.0000 C   0  0
   29.7655  -17.4882    0.0000 N   0  0
   20.7916  -16.3219    0.0000 C   0  0
   21.4273  -14.1586    0.0000 C   0  0
   25.5206  -21.7857    0.0000 Cl  0  0
   19.6370  -15.5348    0.0000 S   0  0
   20.7800  -17.7097    0.0000 Cl  0  0
   20.0278  -14.1236    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 11 15  1  0
 16 17  1  0
 21 23  1  0
M  END
> <Source_Id>
C08082
D00890
DB01007

> <Synonyms>
Tioconazole
Tioconazole (JAN/USP/INN)
 Vagistat-1 (TN)
Tioconazole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tioconazole

> <Canonical_Smiles>
Clc1ccc(C(Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1

> <MMDid>
5181

> <Molecular_Formula>
C16H13Cl3N2OS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.98141713

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   27.6225  -14.3481    0.0000 C   0  0
   27.6225  -15.7209    0.0000 C   0  0
   28.8113  -16.4072    0.0000 C   0  0
   30.0002  -15.7209    0.0000 C   0  0
   30.0002  -14.3481    0.0000 C   0  0
   28.8113  -13.6618    0.0000 C   0  0
   26.4337  -13.6618    0.0000 S   0  0
   31.2073  -16.4180    0.0000 N   0  0
   25.2615  -14.3387    0.0000 N   0  0
   24.0973  -13.6666    0.0000 C   0  0
   22.9293  -14.3412    0.0000 C   0  0  2  0  0  0
   21.7630  -13.6679    0.0000 C   0  0  1  0  0  0
   20.5961  -14.3418    0.0000 N   0  0
   27.4044  -12.6912    0.0000 O   0  0
   25.4630  -12.6912    0.0000 O   0  0
   25.2614  -16.8874    0.0000 C   0  0
   22.9293  -15.7206    0.0000 O   0  0
   19.4292  -13.6682    0.0000 C   0  0
   18.2625  -14.3420    0.0000 O   0  0
   19.4290  -12.2893    0.0000 O   0  0
   17.0955  -13.6682    0.0000 C   0  0  2  0  0  0
   17.5315  -12.3518    0.0000 C   0  0
   16.4250  -11.5335    0.0000 O   0  0
   15.3047  -12.3329    0.0000 C   0  0
   15.7189  -13.6453    0.0000 C   0  0
   21.7628  -12.2893    0.0000 C   0  0
   22.9708  -11.5915    0.0000 C   0  0
   24.1528  -12.2738    0.0000 C   0  0
   25.3415  -11.5872    0.0000 C   0  0
   25.3413  -10.2145    0.0000 C   0  0
   24.1592   -9.5322    0.0000 C   0  0
   22.9705  -10.2188    0.0000 C   0  0
   24.0933  -17.5621    0.0000 C   0  0
   22.9313  -16.8913    0.0000 C   0  0
   24.0932  -18.9464    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  2  0
  7 15  2  0
  9 16  1  0
 11 17  1  1
 13 18  1  0
 18 19  1  0
 18 20  2  0
 21 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
 12 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 16 33  1  0
 33 34  1  0
 33 35  1  0
M  END
> <Source_Id>
C08086
DB00701

> <Synonyms>
Amprenavir
Amprenavir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Amprenavir

> <Canonical_Smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
5182

> <Molecular_Formula>
C25H35N3O6S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.224658

$$$$

  SciTegic01210910582D

 37 39  0  0  0  0            999 V2000
   22.6534  -14.6534    0.0000 C   0  0
   23.8766  -15.3206    0.0000 N   0  0
   21.4654  -15.3792    0.0000 C   0  0
   22.6943  -13.2724    0.0000 N   0  0
   23.8358  -16.7135    0.0000 C   0  0
   25.0586  -14.6006    0.0000 C   0  0
   20.1780  -14.7178    0.0000 C   0  0
   21.5004  -16.7720    0.0000 N   0  0
   21.4011  -12.5991    0.0000 C   0  0
   25.1172  -17.3865    0.0000 C   0  0
   26.3460  -15.2621    0.0000 C   0  0
   20.1431  -13.3250    0.0000 C   0  0
   20.3765  -17.4976    0.0000 C   0  0
   26.3111  -16.6550    0.0000 N   0  0
   20.3417  -18.8905    0.0000 C   0  0
   19.1533  -16.8304    0.0000 C   0  0
   27.5283  -17.3279    0.0000 C   0  0
   28.7163  -16.6023    0.0000 C   0  0
   27.4934  -18.7207    0.0000 O   0  0
   28.6682  -15.2154    0.0000 C   0  0
   30.0379  -17.0690    0.0000 N   0  0
   30.0714  -14.8114    0.0000 C   0  0
   30.9099  -15.9269    0.0000 C   0  0
   32.3120  -15.9269    0.0000 C   0  0
   33.0204  -14.7000    0.0000 C   0  0
   32.3281  -13.5012    0.0000 C   0  0
   30.9159  -13.5012    0.0000 C   0  0
   33.0144  -12.3128    0.0000 N   0  0
   34.4207  -12.3128    0.0000 S   0  0
   35.8229  -12.3128    0.0000 C   0  0
   34.4207  -10.9357    0.0000 O   0  0
   34.4207  -13.7400    0.0000 O   0  0
   35.9251  -17.6433    0.0000 S   0  0
   34.5262  -17.6374    0.0000 C   0  0
   37.3236  -17.6433    0.0000 O   0  0
   35.9190  -16.2444    0.0000 O   0  0
   35.9190  -19.0419    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  9 12  2  0
 11 14  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 33 37  2  0
M  END
> <Source_Id>
C08087
D00895

> <Synonyms>
Delavirdine mesylate
 Delavirdine mesilate
Delavirdine mesilate (JAN)
 Delavirdine mesylate (USAN)
 Rescriptor (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Delavirdine mesylate

> <Canonical_Smiles>
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(NS(=O)(=O)C)ccc4[nH]3.CS(=O)(=O)O

> <MMDid>
5183

> <Molecular_Formula>
C23H32N6O6S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.182476

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   22.0907  -17.8033    0.0000 C   0  0  2  0  0  0
   20.8724  -18.4968    0.0000 C   0  0
   23.0815  -16.8124    0.0000 C   0  0
   23.3087  -18.5085    0.0000 O   0  0
   20.8724  -17.1096    0.0000 C   0  0
   20.8724  -19.8957    0.0000 C   0  0
   19.6776  -17.7974    0.0000 C   0  0
   24.0607  -15.8216    0.0000 C   0  0
   23.2970  -19.9074    0.0000 C   0  0
   19.4676  -17.1039    0.0000 F   0  0
   20.4935  -15.7516    0.0000 F   0  0
   21.8457  -16.1130    0.0000 F   0  0
   22.0790  -20.6069    0.0000 N   0  0
   19.6776  -20.6009    0.0000 C   0  0
   18.4534  -18.4968    0.0000 C   0  0
   25.0457  -14.8248    0.0000 C   0  0
   24.5036  -20.6126    0.0000 O   0  0
   18.4534  -19.8957    0.0000 C   0  0
   17.2352  -17.7974    0.0000 Cl  0  0
   26.3922  -14.4634    0.0000 C   0  0
   25.3954  -13.4783    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  3  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
  9 13  1  0
 15 18  1  0
 20 21  1  0
M  END
> <Source_Id>
C08088
DB00625

> <Synonyms>
Efavirenz
Efavirenz

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Efavirenz

> <Canonical_Smiles>
FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3

> <MMDid>
5184

> <Molecular_Formula>
C14H9ClF3NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.02739131

$$$$

  SciTegic01210910582D

 50 53  0  0  1  0            999 V2000
   17.8500  -18.4100    0.0000 C   0  0
   18.9000  -17.4300    0.0000 C   0  0  1  0  0  0
   16.6600  -17.7100    0.0000 C   0  0
   17.8500  -19.8100    0.0000 C   0  0
   18.3400  -16.1700    0.0000 C   0  0  1  0  0  0
   20.0900  -18.2000    0.0000 N   0  0
   16.9400  -16.3100    0.0000 C   0  0
   15.4700  -18.4100    0.0000 C   0  0
   16.6600  -20.5100    0.0000 C   0  0
   19.0400  -14.9800    0.0000 O   0  0
   21.4200  -17.4300    0.0000 C   0  0
   15.4700  -19.8100    0.0000 C   0  0
   22.6100  -18.1300    0.0000 C   0  0  2  0  0  0
   21.4200  -16.0300    0.0000 O   0  0
   22.6100  -19.5300    0.0000 C   0  0
   23.8700  -17.4300    0.0000 C   0  0
   21.4200  -20.2300    0.0000 C   0  0
   25.0600  -18.1300    0.0000 C   0  0  1  0  0  0
   21.4200  -21.6300    0.0000 C   0  0
   20.2300  -19.5300    0.0000 C   0  0
   26.2500  -17.4300    0.0000 C   0  0
   25.0600  -19.5300    0.0000 O   0  0
   20.2300  -22.3300    0.0000 C   0  0
   19.0400  -20.2300    0.0000 C   0  0
   27.5100  -18.1300    0.0000 N   0  0
   19.0400  -21.6300    0.0000 C   0  0
   28.7000  -17.4300    0.0000 C   0  0  1  0  0  0
   27.5100  -19.5300    0.0000 C   0  0
   29.8900  -18.1300    0.0000 C   0  0
   28.7000  -16.0300    0.0000 C   0  0
   28.7000  -20.2300    0.0000 C   0  0
   29.8900  -19.5300    0.0000 N   0  0
   29.8900  -15.3300    0.0000 N   0  0
   27.5100  -15.3300    0.0000 O   0  0
   31.1500  -20.2300    0.0000 C   0  0
   31.1500  -16.0300    0.0000 C   0  0
   32.3400  -19.5300    0.0000 C   0  0
   32.4100  -16.8000    0.0000 C   0  0
   30.5200  -17.0800    0.0000 C   0  0
   31.7800  -14.8400    0.0000 C   0  0
   32.3400  -18.1300    0.0000 C   0  0
   33.5300  -20.2300    0.0000 C   0  0
   33.5300  -17.4300    0.0000 C   0  0
   34.7900  -19.5300    0.0000 N   0  0
   34.7900  -18.1300    0.0000 C   0  0
   24.2900  -22.8200    0.0000 S   0  0
   22.8900  -22.8200    0.0000 O   0  0
   25.6900  -22.8200    0.0000 O   0  0
   24.2900  -21.4200    0.0000 O   0  0
   24.2900  -24.2200    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
 11 13  1  0
 11 14  2  0
 13 15  1  1
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  1  1
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  2  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  2  0
 32 35  1  0
 33 36  1  0
 35 37  1  0
 36 38  1  0
 36 39  1  0
 36 40  1  0
 37 41  1  0
 37 42  2  0
 41 43  2  0
 42 44  1  0
 43 45  1  0
  5  7  1  0
  9 12  1  0
 24 26  1  0
 31 32  1  0
 44 45  2  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 46 50  2  0
M  END
> <Source_Id>
C08089

> <Synonyms>
Indinavir sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indinavir sulfate

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45.OS(=O)(=O)O

> <MMDid>
5185

> <Molecular_Formula>
C36H49N5O8S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.330186

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   21.7643  -16.3168    0.0000 C   0  0
   21.7757  -17.7091    0.0000 C   0  0
   20.5467  -15.6234    0.0000 C   0  0
   22.9759  -15.6118    0.0000 C   0  0
   22.9876  -18.4082    0.0000 C   0  0
   20.5700  -18.4082    0.0000 C   0  0
   19.3348  -16.3168    0.0000 C   0  0
   20.5467  -14.2195    0.0000 C   0  0
   22.9700  -14.2136    0.0000 C   0  0
   22.9876  -19.8064    0.0000 C   0  0
   24.1993  -17.7032    0.0000 C   0  0
   20.5757  -19.8005    0.0000 C   0  0
   18.1231  -15.6234    0.0000 C   0  0
   19.3348  -13.5145    0.0000 C   0  0
   24.2052  -20.5055    0.0000 C   0  0
   25.4169  -18.4023    0.0000 C   0  0
   18.1231  -14.2195    0.0000 C   0  0
   25.4169  -19.8005    0.0000 C   0  0
   16.9055  -13.5145    0.0000 O   0  0
   26.6288  -20.5055    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 14 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C08090
D00898

> <Synonyms>
Dienestrol
 Dehydrostilbestrol
Dienestrol (USP/INN)
 DV (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dienestrol

> <Canonical_Smiles>
C\C=C(\C(=C\C)\c1ccc(O)cc1)/c2ccc(O)cc2

> <MMDid>
5186

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 45 47  0  0  1  0            999 V2000
   32.5083  -22.9121    0.0000 S   0  0
   31.1070  -22.9121    0.0000 C   0  0
   33.9096  -22.9121    0.0000 O   0  0
   32.5083  -24.3134    0.0000 O   0  0
   32.5083  -21.5109    0.0000 O   0  0
   12.4699  -21.1605    0.0000 O   0  0
   13.6834  -21.8612    0.0000 C   0  0
   14.8970  -21.1605    0.0000 C   0  0
   16.1105  -21.8612    0.0000 C   0  0
   17.3241  -21.1605    0.0000 C   0  0
   18.5377  -21.8612    0.0000 N   0  0
   19.7512  -21.1605    0.0000 C   0  0  2  0  0  0
   20.9647  -21.8612    0.0000 C   0  0  1  0  0  0
   22.1783  -21.1605    0.0000 C   0  0
   23.3918  -21.8612    0.0000 N   0  0
   24.6055  -21.1605    0.0000 C   0  0  1  0  0  0
   25.8190  -21.8612    0.0000 C   0  0
   13.6834  -23.2625    0.0000 C   0  0
   14.8970  -23.9631    0.0000 C   0  0
   16.1105  -23.2625    0.0000 C   0  0
   17.3241  -19.7593    0.0000 O   0  0
   19.7512  -19.7592    0.0000 C   0  0
   20.9688  -19.0563    0.0000 S   0  0
   20.9688  -17.6575    0.0000 C   0  0
   22.1665  -16.9659    0.0000 C   0  0
   22.1664  -15.5646    0.0000 C   0  0
   20.9528  -14.8640    0.0000 C   0  0
   19.7551  -15.5557    0.0000 C   0  0
   19.7552  -16.9570    0.0000 C   0  0
   20.9647  -23.2624    0.0000 O   0  0
   24.6055  -19.7593    0.0000 C   0  0
   23.3811  -19.0524    0.0000 O   0  0
   25.8082  -19.0649    0.0000 N   0  0
   26.9995  -19.7527    0.0000 C   0  0
   28.2130  -20.4534    0.0000 C   0  0
   27.7001  -18.5392    0.0000 C   0  0
   26.2988  -20.9663    0.0000 C   0  0
   23.3918  -23.2625    0.0000 C   0  0
   24.6055  -23.9631    0.0000 C   0  0  2  0  0  0
   25.8190  -23.2625    0.0000 C   0  0  1  0  0  0
   24.6055  -25.3644    0.0000 C   0  0
   25.8190  -26.0650    0.0000 C   0  0
   27.0325  -25.3644    0.0000 C   0  0
   27.0325  -23.9631    0.0000 C   0  0
   14.8970  -19.7594    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 10 21  2  0
 12 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
 13 30  1  1
 16 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 15 38  1  0
 39 38  1  6
 39 40  1  0
 40 17  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 40 44  1  0
  8 45  1  0
M  END
> <Source_Id>
C08091

> <Synonyms>
Nelfinavir mesylate
 Nelfinavir mesilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nelfinavir mesylate

> <Canonical_Smiles>
Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C.CS(=O)(=O)O

> <MMDid>
5187

> <Molecular_Formula>
C33H49N3O7S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.301194

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   23.9785  -17.0029    0.0000 C   0  0  1  0  0  0
   22.7524  -17.6742    0.0000 C   0  0  1  0  0  0
   25.1694  -17.7209    0.0000 C   0  0
   24.0077  -15.6018    0.0000 O   0  0
   22.7233  -19.0697    0.0000 C   0  0  2  0  0  0
   21.5556  -16.9562    0.0000 N   0  0
   25.2103  -19.1221    0.0000 C   0  0
   22.8051  -14.8777    0.0000 C   0  0
   23.9201  -19.7994    0.0000 C   0  0
   21.4855  -19.7469    0.0000 N   0  0
   20.3237  -17.6101    0.0000 C   0  0
   26.3371  -19.8519    0.0000 C   0  0
   21.5790  -15.5550    0.0000 C   0  0
   22.8168  -13.4882    0.0000 C   0  0
   19.1036  -16.9095    0.0000 C   0  0
   20.2946  -19.0171    0.0000 O   0  0
   27.5632  -19.1746    0.0000 O   0  0
   26.3138  -21.2590    0.0000 O   0  0
   20.3588  -14.8486    0.0000 C   0  0
   21.6140  -12.7760    0.0000 C   0  0
   28.7659  -19.8986    0.0000 C   0  0
   29.9919  -19.2330    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 17 21  1  0
 21 22  1  0
  7  9  1  0
M  END
> <Source_Id>
C08092
DB00198

> <Synonyms>
Oseltamivir
Oseltamivir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oseltamivir

> <Canonical_Smiles>
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](N)C1

> <MMDid>
5188

> <Molecular_Formula>
C16H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.204908

$$$$

  SciTegic01210910582D

 27 26  0  0  1  0            999 V2000
   30.1771  -17.7820    0.0000 P   0  0
   28.7768  -17.7820    0.0000 O   0  0
   30.1771  -19.1823    0.0000 O   0  0
   31.5774  -17.7820    0.0000 O   0  0
   30.1771  -16.3817    0.0000 O   0  0
   18.4845  -16.3117    0.0000 C   0  0
   18.4845  -17.7120    0.0000 C   0  0  1  0  0  0
   19.6972  -18.4121    0.0000 C   0  0  2  0  0  0
   20.9099  -17.7120    0.0000 C   0  0  1  0  0  0
   20.9099  -16.3117    0.0000 C   0  0
   19.6972  -15.6115    0.0000 C   0  0
   19.6972  -19.8122    0.0000 N   0  0
   18.4677  -20.5223    0.0000 C   0  0
   17.2634  -19.8270    0.0000 O   0  0
   18.4679  -21.9128    0.0000 C   0  0
   17.2718  -18.4121    0.0000 N   0  0
   22.1477  -18.4121    0.0000 O   0  0
   23.3605  -17.7120    0.0000 C   0  0
   24.5731  -18.4121    0.0000 C   0  0
   25.7879  -17.7108    0.0000 C   0  0
   23.3605  -16.3119    0.0000 C   0  0
   24.5919  -15.6007    0.0000 C   0  0
   19.6972  -14.2114    0.0000 C   0  0
   18.4677  -13.5014    0.0000 O   0  0
   20.8930  -13.5208    0.0000 O   0  0
   22.0805  -14.2064    0.0000 C   0  0
   23.2722  -13.5182    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  8 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  1  1
  9 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C08093

> <Synonyms>
Oseltamivir phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oseltamivir phosphate

> <Canonical_Smiles>
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](N)C1.OP(=O)(O)O

> <MMDid>
5189

> <Molecular_Formula>
C16H31N2O8P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.181805

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   24.9898  -18.0809    0.0000 C   0  0
   24.9957  -16.8409    0.0000 C   0  0
   24.3641  -19.5663    0.0000 C   0  0
   23.9253  -18.6891    0.0000 C   0  0
   26.0542  -18.6891    0.0000 C   0  0
   23.9313  -16.2210    0.0000 C   0  0
   26.0719  -16.2327    0.0000 N   0  0
   24.3641  -20.7069    0.0000 C   0  0
   23.9253  -19.9114    0.0000 C   0  0
   26.0542  -19.9114    0.0000 C   0  0
   22.6212  -21.1806    0.0000 C   0  0
   25.5396  -21.7946    0.0000 C   0  0
   24.9898  -20.5313    0.0000 C   0  0
   29.0018  -18.2211    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
M  END
> <Source_Id>
C08094
D00901

> <Synonyms>
Rimantadine hydrochloride
Rimantadine hydrochloride (USAN)
 Flumadine (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Rimantadine hydrochloride

> <Canonical_Smiles>
Cl.CC(N)C12CC3CC(CC(C3)C1)C2

> <MMDid>
5190

> <Molecular_Formula>
C12H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.14407671

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   23.0865  -17.1533    0.0000 C   0  0
   23.0865  -18.5372    0.0000 C   0  0  1  0  0  0
   24.2889  -19.2325    0.0000 C   0  0  2  0  0  0
   25.4771  -18.5372    0.0000 C   0  0  1  0  0  0
   25.4771  -17.1533    0.0000 O   0  0
   24.2889  -16.4648    0.0000 C   0  0
   21.8905  -19.2325    0.0000 N   0  0
   20.6943  -18.5372    0.0000 C   0  0
   19.4982  -19.2325    0.0000 N   0  0
   20.6943  -17.1533    0.0000 N   0  0
   24.2904  -15.0809    0.0000 C   0  0
   25.4838  -14.3870    0.0000 O   0  0
   23.0918  -14.3841    0.0000 O   0  0
   24.2904  -21.0312    0.0000 N   0  0
   23.0918  -21.7212    0.0000 C   0  0
   23.0937  -23.1051    0.0000 C   0  0
   26.6679  -19.2255    0.0000 C   0  0  1  0  0  0
   27.8640  -18.5302    0.0000 C   0  0  1  0  0  0
   29.0601  -19.2184    0.0000 C   0  0
   30.2563  -18.5231    0.0000 O   0  0
   27.8609  -17.1463    0.0000 O   0  0
   26.6696  -20.6094    0.0000 O   0  0
   21.8918  -21.0342    0.0000 O   0  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
  6  1  2  0
  3 14  1  6
 14 15  1  0
  2  7  1  1
 15 16  1  0
  7  8  1  0
  4 17  1  0
  1  2  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  1  0
  8 10  2  0
 18 21  1  6
  3  4  1  0
 17 22  1  1
  6 11  1  0
 15 23  2  0
  4  5  1  1
M  END
> <Source_Id>
C08095

> <Synonyms>
Zanamivir

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zanamivir

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
5191

> <Molecular_Formula>
C12H20N4O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.133201

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   28.7441  -14.8853    0.0000 C   0  0  2  0  0  0
   28.7441  -16.2838    0.0000 N   0  0
   29.9553  -16.9829    0.0000 C   0  0
   31.1665  -16.2838    0.0000 C   0  0
   31.1665  -14.8853    0.0000 C   0  0
   29.9553  -14.1860    0.0000 S   0  0
   27.3456  -14.8853    0.0000 C   0  0  1  0  0  0
   27.3456  -16.2838    0.0000 C   0  0
   26.1345  -14.1860    0.0000 N   0  0
   24.9231  -14.8853    0.0000 C   0  0
   24.9231  -16.2838    0.0000 O   0  0
   26.1345  -16.9829    0.0000 O   0  0
   23.7120  -14.1860    0.0000 C   0  0  1  0  0  0
   32.3963  -16.9941    0.0000 C   0  0
   29.9553  -18.3813    0.0000 C   0  0
   28.7273  -19.0904    0.0000 O   0  0
   31.1495  -19.0709    0.0000 O   0  0
   22.4814  -14.8969    0.0000 C   0  0
   21.2718  -14.1985    0.0000 C   0  0
   20.0621  -14.8969    0.0000 C   0  0
   20.0621  -16.2937    0.0000 C   0  0
   21.2718  -16.9921    0.0000 C   0  0
   22.4814  -16.2937    0.0000 C   0  0
   23.7120  -12.7829    0.0000 N   0  0
   34.1455  -15.0437    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
M  END
> <Source_Id>
C08099

> <Synonyms>
Cephalexin monohydrate
 Cephalexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephalexin monohydrate

> <Canonical_Smiles>
O.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
5192

> <Molecular_Formula>
C16H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.104543

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   27.7362  -14.5901    0.0000 C   0  0  2  0  0  0
   27.7362  -15.9871    0.0000 N   0  0
   28.9461  -16.6856    0.0000 C   0  0
   30.1561  -15.9871    0.0000 C   0  0
   30.1561  -14.5901    0.0000 C   0  0
   28.9461  -13.8916    0.0000 S   0  0
   26.3391  -14.5901    0.0000 C   0  0  1  0  0  0
   26.3391  -15.9871    0.0000 C   0  0
   25.1293  -13.8916    0.0000 N   0  0
   23.9193  -14.5901    0.0000 C   0  0
   23.9193  -15.9871    0.0000 O   0  0
   25.1293  -16.6856    0.0000 O   0  0
   22.7094  -13.8916    0.0000 C   0  0
   31.3846  -16.6967    0.0000 C   0  0
   28.9461  -18.0826    0.0000 C   0  0
   27.7195  -18.7910    0.0000 O   0  0
   30.1391  -18.7715    0.0000 O   0  5
   21.4800  -14.6018    0.0000 C   0  0
   32.5994  -15.9955    0.0000 O   0  0
   33.8101  -16.6945    0.0000 C   0  0
   35.0208  -15.9955    0.0000 C   0  0
   20.3580  -13.7702    0.0000 S   0  0
   19.2186  -14.5811    0.0000 C   0  0
   19.6377  -15.9854    0.0000 C   0  0
   21.0362  -15.9291    0.0000 C   0  0
   33.8105  -18.1174    0.0000 O   0  0
   31.5483  -18.8171    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 25  2  0
 20 26  2  0
M  CHG  2  17  -1  27   1
M  END
> <Source_Id>
C08100

> <Synonyms>
Cephalothin sodium
 Cefalotin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephalothin sodium

> <Canonical_Smiles>
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)[O-]

> <MMDid>
5193

> <Molecular_Formula>
C16H15N2NaO6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.026925

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   28.3965  -15.2359    0.0000 C   0  0  2  0  0  0
   28.3965  -16.6345    0.0000 N   0  0
   29.6078  -17.3337    0.0000 C   0  0
   30.8191  -16.6345    0.0000 C   0  0
   30.8191  -15.2359    0.0000 C   0  0
   29.6078  -14.5367    0.0000 S   0  0
   26.9979  -15.2359    0.0000 C   0  0  1  0  0  0
   26.9979  -16.6345    0.0000 C   0  0
   25.7868  -14.5367    0.0000 N   0  0
   24.5755  -15.2359    0.0000 C   0  0
   24.5755  -16.6345    0.0000 O   0  0
   25.7868  -17.3337    0.0000 O   0  0
   23.3643  -14.5367    0.0000 C   0  0
   32.0489  -17.3448    0.0000 C   0  0
   29.6078  -18.7322    0.0000 C   0  0
   28.3798  -19.4414    0.0000 O   0  0
   30.8020  -19.4219    0.0000 O   0  5
   22.1335  -15.2477    0.0000 S   0  0
   33.2650  -16.6429    0.0000 O   0  0
   34.4770  -17.3426    0.0000 C   0  0
   35.6890  -16.6429    0.0000 C   0  0
   34.4774  -18.7671    0.0000 O   0  0
   20.9394  -14.5589    0.0000 C   0  0
   20.9388  -13.1737    0.0000 C   0  0
   19.7247  -12.4733    0.0000 C   0  0
   18.5112  -13.1746    0.0000 N   0  0
   18.5118  -14.5599    0.0000 C   0  0
   19.7258  -15.2602    0.0000 C   0  0
   32.2128  -19.4675    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  CHG  2  17  -1  29   1
M  END
> <Source_Id>
C08101

> <Synonyms>
Cephapirin sodium
 Cefapirin sodium
 Sodium cefapirin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephapirin sodium

> <Canonical_Smiles>
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)[O-]

> <MMDid>
5194

> <Molecular_Formula>
C17H16N3NaO6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.037824

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   27.2789  -15.2374    0.0000 C   0  0  2  0  0  0
   27.2789  -16.6363    0.0000 N   0  0
   28.4903  -17.3354    0.0000 C   0  0
   29.7016  -16.6363    0.0000 C   0  0
   29.7016  -15.2374    0.0000 C   0  0
   28.4903  -14.5381    0.0000 S   0  0
   25.8801  -15.2374    0.0000 C   0  0  1  0  0  0
   25.8801  -16.6363    0.0000 C   0  0
   24.6689  -14.5381    0.0000 N   0  0
   23.4575  -15.2374    0.0000 C   0  0
   23.4575  -16.6363    0.0000 O   0  0
   24.6689  -17.3354    0.0000 O   0  0
   22.2461  -14.5381    0.0000 C   0  0  1  0  0  0
   30.9315  -17.3466    0.0000 C   0  0
   28.4903  -18.7339    0.0000 C   0  0
   27.2622  -19.4431    0.0000 O   0  0
   29.6846  -19.4236    0.0000 O   0  5
   21.0152  -15.2491    0.0000 C   0  0
   19.8054  -14.5506    0.0000 C   0  0
   18.5955  -15.2491    0.0000 C   0  0
   18.5955  -16.6462    0.0000 C   0  0
   19.8054  -17.3446    0.0000 C   0  0
   21.0152  -16.6462    0.0000 C   0  0
   22.2461  -13.1348    0.0000 O   0  0
   32.1478  -16.6447    0.0000 S   0  0
   33.3588  -17.3441    0.0000 C   0  0
   33.7959  -18.6706    0.0000 N   0  0
   35.1958  -18.6685    0.0000 N   0  0
   35.6262  -17.3368    0.0000 N   0  0
   34.4926  -16.5158    0.0000 N   0  0
   21.0421  -12.4397    0.0000 C   0  0
   19.8361  -13.1361    0.0000 O   0  0
   34.4898  -15.1069    0.0000 C   0  0
   31.0602  -19.4486    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 24 31  1  0
 31 32  2  0
 30 33  1  0
M  CHG  2  17  -1  34   1
M  END
> <Source_Id>
C08102

> <Synonyms>
Cefamandole nafate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefamandole nafate

> <Canonical_Smiles>
[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](OC=O)c4ccccc4)C3=O)C(=O)[O-]

> <MMDid>
5195

> <Molecular_Formula>
C19H17N6NaO6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.054871

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   27.8723  -15.3094    0.0000 C   0  0  2  0  0  0
   27.8723  -16.6803    0.0000 N   0  0
   29.0595  -17.3655    0.0000 C   0  0
   30.2467  -16.6803    0.0000 C   0  0
   30.2467  -15.3094    0.0000 C   0  0
   29.0595  -14.6240    0.0000 S   0  0
   26.5014  -15.3094    0.0000 C   0  0  1  0  0  0
   26.5014  -16.6803    0.0000 C   0  0
   25.3144  -14.6240    0.0000 N   0  0
   24.1271  -15.3094    0.0000 C   0  0
   24.1271  -16.6803    0.0000 O   0  0
   25.3144  -17.3655    0.0000 O   0  0
   22.9400  -14.6240    0.0000 C   0  0
   31.4520  -17.3765    0.0000 C   0  0
   29.0595  -18.7361    0.0000 C   0  0
   27.8558  -19.4312    0.0000 O   0  0
   30.2300  -19.4120    0.0000 O   0  0
   21.7337  -15.3209    0.0000 S   0  0
   20.5480  -14.6362    0.0000 C   0  0
   32.6439  -16.6885    0.0000 S   0  0
   33.8308  -17.3740    0.0000 C   0  0
   34.2964  -18.6621    0.0000 N   0  0
   35.6675  -18.6905    0.0000 N   0  0
   36.0517  -17.3037    0.0000 N   0  0
   34.9180  -16.5315    0.0000 N   0  0
   26.5014  -13.1156    0.0000 O   0  0
   27.6860  -12.4316    0.0000 C   0  0
   34.9180  -15.1355    0.0000 C   0  0
   19.3287  -15.3399    0.0000 C   0  0
   18.1185  -16.0385    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
  7 26  1  6
 26 27  1  0
 25 28  1  0
 19 29  1  0
 29 30  3  0
M  END
> <Source_Id>
C08103
DB00274

> <Synonyms>
Cefmetazole
Cefmetazole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefmetazole

> <Canonical_Smiles>
CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
5196

> <Molecular_Formula>
C15H17N7O5S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.045331

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   27.9020  -15.3573    0.0000 C   0  0  2  0  0  0
   27.9020  -16.7262    0.0000 N   0  0
   29.0875  -17.4104    0.0000 C   0  0
   30.2730  -16.7262    0.0000 C   0  0
   30.2730  -15.3573    0.0000 C   0  0
   29.0875  -14.6729    0.0000 S   0  0
   26.5331  -15.3573    0.0000 C   0  0  1  0  0  0
   26.5331  -16.7262    0.0000 C   0  0
   25.3478  -14.6729    0.0000 N   0  0
   24.1623  -15.3573    0.0000 C   0  0
   24.1623  -16.7262    0.0000 O   0  0
   25.3478  -17.4104    0.0000 O   0  0
   22.9769  -14.6729    0.0000 C   0  0
   31.4765  -17.4214    0.0000 C   0  0
   29.0875  -18.7791    0.0000 C   0  0
   27.8855  -19.4732    0.0000 O   0  0
   30.2563  -19.4540    0.0000 O   0  5
   21.7723  -15.3688    0.0000 S   0  0
   20.5883  -14.6851    0.0000 C   0  0
   32.6667  -16.7344    0.0000 S   0  0
   33.8519  -17.4189    0.0000 C   0  0
   34.3168  -18.7052    0.0000 N   0  0
   35.6859  -18.6634    0.0000 N   0  0
   36.0696  -17.3487    0.0000 N   0  0
   34.9375  -16.5777    0.0000 N   0  0
   26.5331  -13.1667    0.0000 O   0  0
   27.7160  -12.4837    0.0000 C   0  0
   34.9375  -15.1837    0.0000 C   0  0
   19.3708  -15.3878    0.0000 C   0  0
   18.1624  -16.0854    0.0000 N   0  0
   31.8039  -19.4319    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
  7 26  1  6
 26 27  1  0
 25 28  1  0
 19 29  1  0
 29 30  3  0
M  CHG  2  17  -1  31   1
M  END
> <Source_Id>
C08104

> <Synonyms>
Cefmetazole sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefmetazole sodium

> <Canonical_Smiles>
[Na+].CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3C

> <MMDid>
5197

> <Molecular_Formula>
C15H16N7NaO5S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.027276

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
   25.8856  -14.8911    0.0000 C   0  0  2  0  0  0
   25.8856  -16.2901    0.0000 N   0  0
   27.0972  -16.9895    0.0000 C   0  0
   28.3089  -16.2901    0.0000 C   0  0
   28.3089  -14.8911    0.0000 C   0  0
   27.0972  -14.1916    0.0000 S   0  0
   24.4865  -14.8911    0.0000 C   0  0  1  0  0  0
   24.4865  -16.2901    0.0000 C   0  0
   23.2751  -14.1916    0.0000 N   0  0
   22.0633  -14.8911    0.0000 C   0  0
   22.0633  -16.2901    0.0000 O   0  0
   23.2751  -16.9895    0.0000 O   0  0
   20.8517  -14.1916    0.0000 C   0  0  1  0  0  0
   29.5391  -17.0006    0.0000 C   0  0
   27.0972  -18.3883    0.0000 C   0  0
   25.8688  -19.0978    0.0000 O   0  0
   28.2919  -19.0783    0.0000 O   0  5
   19.6206  -14.9027    0.0000 C   0  0
   18.4104  -14.2040    0.0000 C   0  0
   17.2003  -14.9027    0.0000 C   0  0
   17.2003  -16.2999    0.0000 C   0  0
   18.4104  -16.9987    0.0000 C   0  0
   19.6206  -16.2999    0.0000 C   0  0
   20.8517  -12.7878    0.0000 O   0  0
   30.7556  -16.2985    0.0000 S   0  0
   31.9670  -16.9982    0.0000 C   0  0
   32.3909  -18.2439    0.0000 N   0  0
   33.7905  -18.2743    0.0000 N   0  0
   34.2521  -16.9526    0.0000 N   0  0
   33.1376  -16.1053    0.0000 N   0  0
   33.1363  -14.6948    0.0000 C   0  0
   34.3332  -14.0024    0.0000 S   0  0
   35.5461  -13.3022    0.0000 O   0  5
   33.6284  -12.7824    0.0000 O   0  0
   35.0295  -15.2075    0.0000 O   0  0
   37.0430  -13.3045    0.0000 Na  0  3
   29.8201  -19.1801    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  CHG  4  17  -1  33  -1  36   1  37   1
M  END
> <Source_Id>
C08105

> <Synonyms>
Cefonicid sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefonicid sodium

> <Canonical_Smiles>
[Na+].[Na+].O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3CS(=O)(=O)[O-])c4ccccc4

> <MMDid>
5198

> <Molecular_Formula>
C18H16N6Na2O8S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.998717

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   27.7460  -15.3839    0.0000 C   0  0  2  0  0  0
   27.7460  -16.7490    0.0000 N   0  0
   28.9282  -17.4313    0.0000 C   0  0
   30.1103  -16.7490    0.0000 C   0  0
   30.1103  -15.3839    0.0000 C   0  0
   28.9282  -14.7015    0.0000 S   0  0
   26.3810  -15.3839    0.0000 C   0  0  1  0  0  0
   26.3810  -16.7490    0.0000 C   0  0
   25.1991  -14.7015    0.0000 N   0  0
   24.0170  -15.3839    0.0000 C   0  0
   24.0170  -16.7490    0.0000 O   0  0
   25.1991  -17.4313    0.0000 O   0  0
   22.8349  -14.7015    0.0000 C   0  0
   31.3105  -17.4423    0.0000 C   0  0
   28.9282  -18.7961    0.0000 C   0  0
   27.7296  -19.4882    0.0000 O   0  0
   30.0936  -19.4691    0.0000 O   0  5
   26.3810  -13.1996    0.0000 O   0  0
   27.5605  -12.5184    0.0000 C   0  0
   32.4981  -16.7572    0.0000 O   0  0
   33.6988  -17.4511    0.0000 C   0  0
   34.8804  -16.7695    0.0000 N   0  0
   33.6985  -18.8617    0.0000 O   0  0
   21.6426  -15.3894    0.0000 C   0  0
   20.5184  -14.5554    0.0000 S   0  0
   19.3798  -15.3651    0.0000 C   0  0
   19.7979  -16.6982    0.0000 C   0  0
   21.1950  -16.7125    0.0000 C   0  0
   31.5699  -19.4600    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  6
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 24 28  2  0
M  CHG  2  17  -1  29   1
M  END
> <Source_Id>
C08106

> <Synonyms>
Cefoxitin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefoxitin sodium

> <Canonical_Smiles>
[Na+].CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)[O-])COC(=O)N

> <MMDid>
5199

> <Molecular_Formula>
C16H16N3NaO7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.032739

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   32.5083  -18.1276    0.0000 C   0  0  2  0  0  0
   32.5083  -19.4964    0.0000 N   0  0
   33.6941  -20.1808    0.0000 C   0  0
   34.8795  -19.4964    0.0000 C   0  0
   34.8795  -18.1276    0.0000 C   0  0
   33.6941  -17.4431    0.0000 S   0  0
   31.1394  -18.1276    0.0000 C   0  0  1  0  0  0
   31.1394  -19.4964    0.0000 C   0  0
   29.9541  -17.4431    0.0000 N   0  0
   28.7685  -18.1276    0.0000 C   0  0
   28.7685  -19.4964    0.0000 O   0  0
   29.9541  -20.1808    0.0000 O   0  0
   27.5829  -17.4431    0.0000 C   0  0
   36.0830  -20.1918    0.0000 C   0  0
   33.6941  -22.5791    0.0000 C   0  0
   32.4919  -23.2732    0.0000 O   0  0
   34.8628  -23.2540    0.0000 O   0  0
   26.3785  -18.1390    0.0000 C   0  0
   25.2490  -17.3437    0.0000 O   0  0
   24.1392  -18.1723    0.0000 C   0  0
   24.5841  -19.4839    0.0000 C   0  0
   25.9690  -19.4663    0.0000 C   0  0
   27.5828  -16.0534    0.0000 N   0  0
   37.2854  -19.4981    0.0000 O   0  0
   38.4474  -20.1696    0.0000 C   0  0
   39.6174  -19.4943    0.0000 N   0  0
   38.4470  -21.5454    0.0000 O   0  0
   31.3137  -22.5927    0.0000 C   0  0
   30.1591  -23.2590    0.0000 O   0  0
   28.9862  -22.5815    0.0000 C   0  0
   27.8220  -23.2532    0.0000 C   0  0
   31.3134  -21.1994    0.0000 C   0  0
   28.9864  -21.1993    0.0000 O   0  0
   28.8038  -15.3478    0.0000 O   0  0
   28.8038  -13.9498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 22  2  0
 13 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 30 33  2  0
 23 34  1  0
 34 35  1  0
M  END
> <Source_Id>
C08107

> <Synonyms>
Cefuroxime axetil
 Cefuroxime 1-acetoxyethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefuroxime axetil

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C)COC(=O)N)\c3occc3

> <MMDid>
5200

> <Molecular_Formula>
C20H22N4O10S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.105667

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   32.5419  -18.5667    0.0000 C   0  0  2  0  0  0
   32.5419  -19.9625    0.0000 N   0  0
   33.7511  -20.6604    0.0000 C   0  0
   34.9599  -19.9625    0.0000 C   0  0
   34.9599  -18.5667    0.0000 C   0  0
   33.7511  -17.8687    0.0000 S   0  0
   31.1459  -18.5667    0.0000 C   0  0  1  0  0  0
   31.1459  -19.9625    0.0000 C   0  0
   29.9372  -17.8687    0.0000 N   0  0
   28.7282  -18.5667    0.0000 C   0  0
   28.7282  -19.9625    0.0000 O   0  0
   29.9372  -20.6604    0.0000 O   0  0
   27.5191  -17.8687    0.0000 C   0  0
   36.1872  -20.6716    0.0000 C   0  0
   33.7511  -22.0561    0.0000 C   0  0
   32.5251  -22.7640    0.0000 O   0  0
   34.9429  -22.7445    0.0000 O   0  5
   26.2909  -18.5783    0.0000 C   0  0
   25.1392  -17.7673    0.0000 O   0  0
   24.0074  -18.6123    0.0000 C   0  0
   24.4611  -19.9498    0.0000 C   0  0
   25.8734  -19.9317    0.0000 C   0  0
   27.5190  -16.4515    0.0000 N   0  0
   37.4133  -19.9642    0.0000 O   0  0
   38.5983  -20.6490    0.0000 C   0  0
   39.7915  -19.9604    0.0000 N   0  0
   38.5979  -22.0520    0.0000 O   0  0
   28.7244  -15.7554    0.0000 O   0  0
   28.7244  -14.3555    0.0000 C   0  0
   36.2578  -22.6787    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 22  2  0
 13 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
M  CHG  2  17  -1  30   1
M  END
> <Source_Id>
C08108

> <Synonyms>
Cefuroxime sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefuroxime sodium

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N)\c3occc3

> <MMDid>
5201

> <Molecular_Formula>
C16H15N4NaO8S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.050832

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   28.1933  -19.4310    0.0000 N   0  0
   28.1933  -18.0246    0.0000 C   0  0
   26.7869  -19.4310    0.0000 C   0  0
   29.4072  -20.1372    0.0000 C   0  0
   26.7869  -18.0246    0.0000 C   0  0
   29.4072  -17.3301    0.0000 C   0  0
   25.7890  -20.4231    0.0000 O   0  0
   30.6152  -19.4310    0.0000 C   0  0
   29.4072  -21.5319    0.0000 C   0  0
   25.5789  -17.3360    0.0000 N   0  0
   30.6152  -18.0246    0.0000 C   0  0
   31.8233  -20.1372    0.0000 Cl  0  0
   28.1933  -22.2205    0.0000 O   0  0
   30.6093  -22.2205    0.0000 O   0  0
   24.3652  -18.0363    0.0000 C   0  0
   23.1512  -17.3418    0.0000 C   0  0  1  0  0  0
   24.3592  -19.4369    0.0000 O   0  0
   21.9432  -18.0421    0.0000 C   0  0
   23.1455  -15.9412    0.0000 N   0  0
   21.9432  -19.4427    0.0000 C   0  0
   20.7295  -17.3418    0.0000 C   0  0
   20.7295  -20.1489    0.0000 C   0  0
   19.5215  -18.0421    0.0000 C   0  0
   19.5215  -19.4427    0.0000 C   0  0
   33.7482  -17.3127    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  1  1
 18 20  1  0
 18 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
  3  5  1  0
  8 11  1  0
 23 24  2  0
M  END
> <Source_Id>
C08109

> <Synonyms>
Loracarbef monohydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Loracarbef monohydrate

> <Canonical_Smiles>
O.N[C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3

> <MMDid>
5202

> <Molecular_Formula>
C16H18ClN3O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.09349971

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   33.9146  -17.8867    0.0000 C   0  0  2  0  0  0
   33.9146  -19.2779    0.0000 N   0  0
   35.1195  -19.9733    0.0000 C   0  0
   36.3244  -19.2779    0.0000 C   0  0
   36.3244  -17.8867    0.0000 C   0  0
   35.1195  -17.1910    0.0000 S   0  0
   32.5234  -17.8867    0.0000 C   0  0  1  0  0  0
   32.5234  -19.2779    0.0000 C   0  0
   31.3186  -17.1910    0.0000 N   0  0
   30.1136  -17.8867    0.0000 C   0  0
   30.1136  -19.2779    0.0000 O   0  0
   31.3186  -19.9733    0.0000 O   0  0
   28.9087  -17.1910    0.0000 C   0  0
   37.5477  -19.9844    0.0000 C   0  0
   27.6846  -17.8982    0.0000 C   0  0
   38.7574  -19.2863    0.0000 C   0  0
   26.5604  -17.0563    0.0000 C   0  0
   25.4080  -17.8651    0.0000 S   0  0
   25.8209  -19.2109    0.0000 C   0  0
   27.2285  -19.2341    0.0000 N   0  0
   28.9086  -15.7784    0.0000 N   0  0
   35.1195  -21.3873    0.0000 C   0  0
   33.9107  -22.0851    0.0000 O   0  0
   36.3409  -22.0923    0.0000 O   0  0
   24.9649  -20.3491    0.0000 N   0  0
   30.1304  -15.0732    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 21 26  1  0
M  END
> <Source_Id>
C08110
DB00535

> <Synonyms>
Cefdinir
Cefdinir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefdinir

> <Canonical_Smiles>
Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C

> <MMDid>
5203

> <Molecular_Formula>
C14H13N5O5S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.035812

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   26.0887  -18.8746    0.0000 C   0  0  2  0  0  0
   26.0887  -20.2664    0.0000 N   0  0
   27.2941  -20.9622    0.0000 C   0  0
   28.4994  -20.2664    0.0000 C   0  0
   28.4994  -18.8746    0.0000 C   0  0
   27.2941  -18.1787    0.0000 S   0  0
   24.6968  -18.8746    0.0000 C   0  0  1  0  0  0
   24.6968  -20.2664    0.0000 C   0  0
   23.4918  -18.1787    0.0000 N   0  0
   22.2863  -18.8746    0.0000 C   0  0
   22.2863  -20.2664    0.0000 O   0  0
   23.4918  -20.9622    0.0000 O   0  0
   21.0809  -18.1787    0.0000 C   0  0
   29.7233  -20.9733    0.0000 C   0  0
   19.8563  -18.8862    0.0000 C   0  0
   30.9336  -20.2748    0.0000 N   0  3
   18.7452  -18.0258    0.0000 C   0  0
   17.5793  -18.8158    0.0000 S   0  0
   17.9705  -20.1686    0.0000 C   0  0
   19.3779  -20.2149    0.0000 N   0  0
   21.0808  -16.7655    0.0000 N   0  0
   27.2941  -22.3706    0.0000 C   0  0
   28.5101  -23.0726    0.0000 O   0  5
   26.0798  -23.0718    0.0000 O   0  0
   30.9338  -18.8628    0.0000 C   0  0
   32.2764  -20.7113    0.0000 C   0  0
   33.1064  -19.5690    0.0000 C   0  0
   32.2767  -18.4266    0.0000 C   0  0
   30.9336  -21.6780    0.0000 C   0  0
   17.1422  -21.2751    0.0000 N   0  0
   22.2702  -16.0793    0.0000 O   0  0
   22.2705  -14.7000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 25 28  1  0
 16 29  1  0
 19 30  1  0
 21 31  1  0
 31 32  1  0
M  CHG  2  16   1  23  -1
M  END
> <Source_Id>
C08111
DB01413

> <Synonyms>
Cefepime
Cefepime

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefepime

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCCC3)\c4csc(N)n4

> <MMDid>
5204

> <Molecular_Formula>
C19H24N6O5S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.124961

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
   29.6210  -17.0917    0.0000 C   0  0  2  0  0  0
   29.6210  -18.4695    0.0000 N   0  0
   30.8142  -19.1582    0.0000 C   0  0
   32.0074  -18.4695    0.0000 C   0  0
   32.0074  -17.0917    0.0000 C   0  0
   30.8142  -16.4028    0.0000 S   0  0
   28.2431  -17.0917    0.0000 C   0  0  1  0  0  0
   28.2431  -18.4695    0.0000 C   0  0
   27.0501  -16.4028    0.0000 N   0  0
   25.8567  -17.0917    0.0000 C   0  0
   25.8567  -18.4695    0.0000 O   0  0
   27.0501  -19.1582    0.0000 O   0  0
   24.6636  -16.4028    0.0000 C   0  0  2  0  0  0
   33.2189  -19.1692    0.0000 C   0  0
   30.8142  -20.5357    0.0000 C   0  0
   29.6044  -21.2343    0.0000 O   0  0
   31.9907  -21.2151    0.0000 O   0  5
   23.4511  -17.1031    0.0000 N   0  0
   22.2594  -16.4150    0.0000 C   0  0
   21.0677  -17.1031    0.0000 N   0  0
   34.4169  -18.4777    0.0000 S   0  0
   35.6098  -19.1667    0.0000 C   0  0
   35.9908  -20.4873    0.0000 N   0  0
   37.3686  -20.5373    0.0000 N   0  0
   37.8420  -19.2425    0.0000 N   0  0
   36.7567  -18.3922    0.0000 N   0  0
   22.2595  -15.0376    0.0000 O   0  0
   19.8845  -16.4200    0.0000 C   0  0
   18.6909  -17.1089    0.0000 C   0  0
   18.6908  -18.4872    0.0000 N   0  0
   19.8741  -19.1703    0.0000 C   0  0
   21.0676  -18.4814    0.0000 C   0  0
   19.8845  -15.0378    0.0000 O   0  0
   17.4790  -16.4090    0.0000 O   0  0
   17.4826  -19.1849    0.0000 C   0  0
   16.2944  -18.4991    0.0000 C   0  0
   36.7359  -16.9955    0.0000 C   0  0
   24.6638  -14.9712    0.0000 C   0  0
   25.8698  -14.2750    0.0000 C   0  0
   25.8698  -12.8707    0.0000 C   0  0
   24.6538  -12.1685    0.0000 C   0  0
   23.4478  -12.8647    0.0000 C   0  0
   23.4477  -14.2689    0.0000 C   0  0
   24.6539  -10.7583    0.0000 O   0  0
   33.3991  -21.2043    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 22 26  1  0
 19 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 32  1  0
 28 33  2  0
 29 34  2  0
 30 35  1  0
 35 36  1  0
 26 37  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 44  1  0
 13 38  1  6
M  CHG  2  17  -1  45   1
M  END
> <Source_Id>
C08112

> <Synonyms>
Cefoperazone sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefoperazone sodium

> <Canonical_Smiles>
[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O

> <MMDid>
5205

> <Molecular_Formula>
C25H26N9NaO8S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.124348

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   32.7369  -18.5219    0.0000 C   0  0  2  0  0  0
   32.7369  -19.9200    0.0000 N   0  0
   33.9255  -20.6192    0.0000 C   0  0
   35.1140  -19.9200    0.0000 C   0  0
   35.1140  -18.5219    0.0000 C   0  0
   33.9255  -17.8227    0.0000 S   0  0
   31.3388  -18.5219    0.0000 C   0  0  1  0  0  0
   31.3388  -19.9200    0.0000 C   0  0
   30.0803  -17.8227    0.0000 N   0  0
   28.8918  -18.5219    0.0000 C   0  0
   28.8918  -19.9200    0.0000 O   0  0
   30.0803  -20.6192    0.0000 O   0  0
   27.7033  -17.8227    0.0000 C   0  0
   36.3724  -20.6192    0.0000 C   0  0
   26.4449  -18.5219    0.0000 C   0  0
   25.3962  -17.6828    0.0000 C   0  0
   24.2077  -18.4519    0.0000 S   0  0
   24.6272  -19.8502    0.0000 C   0  0
   26.0254  -19.8502    0.0000 N   0  0
   27.7033  -16.4244    0.0000 N   0  0
   33.9255  -22.0174    0.0000 C   0  0
   35.1140  -22.7166    0.0000 O   0  5
   32.6671  -22.7166    0.0000 O   0  0
   23.7882  -20.9687    0.0000 N   0  0
   37.5760  -19.8974    0.0000 O   0  0
   38.7955  -20.5748    0.0000 C   0  0
   39.9787  -19.8650    0.0000 C   0  0
   38.7487  -21.9748    0.0000 O   0  0
   28.9018  -15.7388    0.0000 O   0  0
   28.9018  -14.3405    0.0000 C   0  0
   36.5122  -22.7166    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  1  0
M  CHG  2  22  -1  31   1
M  END
> <Source_Id>
C08113

> <Synonyms>
Cefotaxime sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefotaxime sodium

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)C)\c3csc(N)n3

> <MMDid>
5206

> <Molecular_Formula>
C16H16N5NaO7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.038887

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   33.3280  -17.8187    0.0000 C   0  0  2  0  0  0
   33.3280  -19.2161    0.0000 N   0  0
   34.5159  -19.9149    0.0000 C   0  0
   35.7038  -19.2161    0.0000 C   0  0
   35.7038  -17.8187    0.0000 C   0  0
   34.5159  -17.1199    0.0000 S   0  0
   31.9305  -17.8187    0.0000 C   0  0  1  0  0  0
   31.9305  -19.2161    0.0000 C   0  0
   30.6726  -17.1199    0.0000 N   0  0
   29.4847  -17.8187    0.0000 C   0  0
   29.4847  -19.2161    0.0000 O   0  0
   30.6726  -19.9149    0.0000 O   0  0
   28.2968  -17.1199    0.0000 C   0  0
   36.9617  -19.9149    0.0000 C   0  0
   27.0389  -17.8187    0.0000 C   0  0
   25.9907  -16.9800    0.0000 C   0  0
   24.8029  -17.7487    0.0000 S   0  0
   25.2222  -19.1462    0.0000 C   0  0
   26.6196  -19.1462    0.0000 N   0  0
   28.2968  -15.7221    0.0000 N   0  0
   24.3836  -20.2642    0.0000 N   0  0
   38.1579  -19.1978    0.0000 O   0  0
   39.3764  -19.8748    0.0000 C   0  0
   34.5158  -21.3518    0.0000 C   0  0
   33.2892  -22.0599    0.0000 O   0  0
   35.7515  -22.0654    0.0000 O   0  0
   29.4874  -15.0414    0.0000 O   0  0
   29.4874  -13.6414    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
M  END
> <Source_Id>
C08114
DB01416

> <Synonyms>
Cefpodoxime
Cefpodoxime

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefpodoxime

> <Canonical_Smiles>
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)O

> <MMDid>
5207

> <Molecular_Formula>
C15H17N5O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.062027

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   31.5357  -18.0538    0.0000 C   0  0  2  0  0  0
   31.5357  -19.4279    0.0000 N   0  0
   32.7037  -20.1150    0.0000 C   0  0
   33.8718  -19.4279    0.0000 C   0  0
   33.8718  -18.0538    0.0000 C   0  0
   32.7037  -17.3667    0.0000 S   0  0
   30.1615  -18.0538    0.0000 C   0  0  1  0  0  0
   30.1615  -19.4279    0.0000 C   0  0
   28.9246  -17.3667    0.0000 N   0  0
   27.7566  -18.0538    0.0000 C   0  0
   27.7566  -19.4279    0.0000 O   0  0
   28.9246  -20.1150    0.0000 O   0  0
   26.5885  -17.3667    0.0000 C   0  0
   35.1087  -20.1150    0.0000 C   0  0
   25.3516  -18.0538    0.0000 C   0  0
   24.3210  -17.2292    0.0000 C   0  0
   23.1530  -17.9850    0.0000 S   0  0
   23.5652  -19.3592    0.0000 C   0  0
   24.9393  -19.3592    0.0000 N   0  0
   26.5885  -15.9923    0.0000 N   0  0
   32.7037  -22.4510    0.0000 C   0  0
   33.8718  -23.1382    0.0000 O   0  0
   31.4670  -23.1382    0.0000 O   0  0
   22.7407  -20.4585    0.0000 N   0  0
   36.2849  -19.4099    0.0000 O   0  0
   37.4830  -20.0756    0.0000 C   0  0
   35.0653  -22.4619    0.0000 C   0  0
   36.2218  -23.1423    0.0000 O   0  0
   35.0082  -21.0753    0.0000 C   0  0
   37.4061  -22.4712    0.0000 C   0  0
   38.6051  -23.1769    0.0000 O   0  0
   39.7910  -22.5057    0.0000 C   0  0
   37.4171  -21.0749    0.0000 O   0  0
   40.9686  -23.1992    0.0000 C   0  0
   39.8027  -21.1437    0.0000 C   0  0
   27.7737  -15.3143    0.0000 O   0  0
   27.7737  -13.9165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 14 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 32 34  1  0
 32 35  1  0
 20 36  1  0
 36 37  1  0
M  END
> <Source_Id>
C08115

> <Synonyms>
Cefpodoxime proxetil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefpodoxime proxetil

> <Canonical_Smiles>
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C

> <MMDid>
5208

> <Molecular_Formula>
C21H27N5O9S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.125022

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   40.4500  -19.9071    0.0000 C   0  0  2  0  0  0
   40.4500  -21.3027    0.0000 N   0  0
   41.6589  -22.0005    0.0000 C   0  0
   42.8675  -21.3027    0.0000 C   0  0
   42.8675  -19.9071    0.0000 C   0  0
   41.6589  -19.2091    0.0000 S   0  0
   39.0542  -19.9071    0.0000 C   0  0  1  0  0  0
   39.0542  -21.3027    0.0000 C   0  0
   37.8456  -19.2091    0.0000 N   0  0
   36.6368  -19.9071    0.0000 C   0  0
   36.6368  -21.3027    0.0000 O   0  0
   37.8456  -22.0005    0.0000 O   0  0
   35.4279  -19.2091    0.0000 C   0  0
   34.1999  -19.9186    0.0000 C   0  0
   33.0719  -19.0740    0.0000 C   0  0
   31.9159  -19.8854    0.0000 S   0  0
   32.3302  -21.2355    0.0000 C   0  0
   33.7423  -21.1885    0.0000 N   0  0
   35.4278  -17.7919    0.0000 C   0  0
   41.6589  -23.4190    0.0000 C   0  0
   40.4461  -24.1190    0.0000 O   0  0
   42.8841  -24.1263    0.0000 O   0  0
   31.4713  -22.3775    0.0000 N   0  0
   36.6083  -17.1103    0.0000 C   0  0
   36.6084  -15.7106    0.0000 C   0  0
   37.8074  -15.0182    0.0000 O   0  0
   35.3779  -15.0001    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
 13 19  2  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Source_Id>
C08117

> <Synonyms>
Ceftibuten

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ceftibuten

> <Canonical_Smiles>
Nc1nc(cs1)\C(=C\CC(=O)O)\C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(=O)O

> <MMDid>
5209

> <Molecular_Formula>
C15H14N4O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.035478

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   27.6080  -19.5371    0.0000 C   0  0  2  0  0  0
   27.6080  -20.9253    0.0000 N   0  0
   28.8104  -21.6194    0.0000 C   0  0
   30.0126  -20.9253    0.0000 C   0  0
   30.0126  -19.5371    0.0000 C   0  0
   28.8104  -18.8430    0.0000 S   0  0
   26.2197  -19.5371    0.0000 C   0  0  1  0  0  0
   26.2197  -20.9253    0.0000 C   0  0
   25.0177  -18.8430    0.0000 N   0  0
   23.8153  -19.5371    0.0000 C   0  0
   23.8153  -20.9253    0.0000 O   0  0
   25.0177  -21.6194    0.0000 O   0  0
   22.6129  -18.8430    0.0000 C   0  0
   21.3915  -19.5486    0.0000 C   0  0
   20.2618  -18.7188    0.0000 C   0  0
   19.1187  -19.5352    0.0000 S   0  0
   19.5420  -20.9444    0.0000 C   0  0
   20.9465  -20.9559    0.0000 N   0  0
   22.6128  -17.4334    0.0000 N   0  0
   28.8104  -23.0244    0.0000 C   0  0
   30.0233  -23.7246    0.0000 O   0  5
   27.5991  -23.7238    0.0000 O   0  0
   18.7389  -22.0720    0.0000 N   0  0
   23.8170  -16.7379    0.0000 O   0  0
   23.8173  -15.3206    0.0000 C   0  0
   31.4829  -23.6730    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
 13 19  2  0
  3 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 19 24  1  0
 24 25  1  0
M  CHG  2  21  -1  26   1
M  END
> <Source_Id>
C08118

> <Synonyms>
Ceftizoxime sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ceftizoxime sodium

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)[O-])\c3csc(N)n3

> <MMDid>
5210

> <Molecular_Formula>
C13H12N5NaO5S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.017757

$$$$

  SciTegic01210910582D

102110  0  0  1  0            999 V2000
   37.7976  -19.4413    0.0000 Cl  0  0
   27.0420  -25.5276    0.0000 C   0  0  1  0  0  0
   27.0513  -24.1854    0.0000 C   0  0
   28.1941  -26.1956    0.0000 O   0  0
   28.2125  -23.5336    0.0000 C   0  0  2  0  0  0
   29.3555  -25.5437    0.0000 C   0  0  2  0  0  0
   29.3647  -24.2015    0.0000 C   0  0  1  0  0  0
   27.2848  -22.4475    0.0000 C   0  0
   29.1756  -22.4606    0.0000 N   0  0
   30.5151  -26.2117    0.0000 C   0  0
   30.5335  -23.5498    0.0000 O   0  0
   24.8195  -21.2557    0.0000 C   0  0
   25.9760  -20.5883    0.0000 C   0  0
   23.6624  -20.5956    0.0000 C   0  0
   24.8278  -22.5906    0.0000 O   0  0
   25.9687  -19.2463    0.0000 C   0  0
   27.1255  -21.2484    0.0000 O   0  0
   23.6551  -19.2611    0.0000 C   0  0
   22.4984  -21.2484    0.0000 O   0  0
   23.6677  -24.3554    0.0000 C   0  0  1  0  0  0
   24.8046  -18.5790    0.0000 C   0  0
   28.2897  -20.5809    0.0000 C   0  0
   21.3341  -20.5883    0.0000 C   0  0
   23.6677  -25.6974    0.0000 C   0  0  1  0  0  0
   22.5037  -23.6881    0.0000 O   0  0
   24.7673  -16.4642    0.0000 C   0  0  2  0  0  0
   28.2897  -19.2463    0.0000 C   0  0
   29.4465  -21.2409    0.0000 C   0  0
   20.1775  -21.2484    0.0000 C   0  0
   21.3267  -19.2463    0.0000 C   0  0
   22.5184  -26.3799    0.0000 C   0  0  2  0  0  0
   21.3394  -24.3702    0.0000 C   0  0  1  0  0  0
   25.9167  -15.7893    0.0000 C   0  0
   23.6181  -15.7966    0.0000 N   0  0
   29.4465  -18.5714    0.0000 C   0  0
   27.1255  -18.5641    0.0000 Cl  0  0
   30.5959  -20.5809    0.0000 C   0  0
   19.0205  -20.5956    0.0000 C   0  0
   20.1699  -22.5833    0.0000 Cl  0  0
   20.1626  -18.5790    0.0000 C   0  0
   21.3466  -25.7198    0.0000 C   0  0  1  0  0  0
   22.5110  -27.7071    0.0000 O   0  0
   27.0810  -16.4642    0.0000 N   0  0
   25.9094  -14.4546    0.0000 O   0  0
   22.4611  -16.4715    0.0000 C   0  0
   30.5959  -19.2463    0.0000 C   0  0
   19.0133  -19.2611    0.0000 C   0  0
   20.1825  -26.3724    0.0000 O   0  0
   28.2303  -15.7893    0.0000 C   0  0  2  0  0  0
   21.3045  -15.8042    0.0000 C   0  0  1  0  0  0
   22.4539  -17.8063    0.0000 O   0  0
   31.7453  -18.5641    0.0000 C   0  0  2  0  0  0
   17.8489  -18.5790    0.0000 C   0  0  2  0  0  0
   28.2377  -14.4546    0.0000 C   0  0
   29.3872  -16.4566    0.0000 C   0  0
   20.1477  -16.4791    0.0000 N   0  0
   31.8078  -16.4642    0.0000 C   0  0  2  0  0  0
   32.9021  -19.2390    0.0000 O   0  0
   17.8415  -16.4864    0.0000 C   0  0  2  0  0  0
   16.6848  -19.2463    0.0000 O   0  0
   29.3947  -13.7871    0.0000 C   0  0
   27.0737  -13.7871    0.0000 C   0  0
   30.5438  -15.7818    0.0000 N   0  0
   18.9984  -15.8115    0.0000 C   0  0
   32.8948  -15.7893    0.0000 C   0  0
   16.6774  -15.8190    0.0000 N   0  0
   29.3947  -12.4450    0.0000 C   0  0
   27.0737  -12.4523    0.0000 C   0  0
   18.9908  -14.4768    0.0000 O   0  0
   32.8873  -14.4546    0.0000 N   0  0
   34.0514  -16.4642    0.0000 O   0  0
   15.5206  -16.4791    0.0000 C   0  0
   30.5587  -11.7923    0.0000 C   0  0
   28.2303  -11.7774    0.0000 C   0  0
   31.7229  -13.7871    0.0000 C   0  0  2  0  0  0
   14.3637  -15.8115    0.0000 C   0  0  1  0  0  0
   15.5132  -17.8136    0.0000 O   0  0
   31.7156  -12.4523    0.0000 C   0  0
   30.6214  -10.4503    0.0000 C   0  0
   33.9625  -12.5043    0.0000 C   0  0
   14.3564  -14.4768    0.0000 C   0  0
   13.1995  -16.4715    0.0000 N   0  0
   32.8724  -11.7774    0.0000 C   0  0
   31.7008   -9.7754    0.0000 C   0  0
   29.3872   -9.7754    0.0000 O   0  0
   32.8651  -10.4354    0.0000 C   0  0
   34.0143   -9.7533    0.0000 O   0  0
   29.3906  -17.8229    0.0000 O   0  0
   28.2250  -10.3828    0.0000 O   0  0
   35.1524  -13.1969    0.0000 O   0  0
   33.9670  -11.1407    0.0000 O   0  0
   13.1966  -17.8228    0.0000 C   0  0
   13.1711  -13.8020    0.0000 C   0  0
   11.9540  -14.5144    0.0000 C   0  0
   13.1625  -12.4496    0.0000 C   0  0
   21.3008  -13.6209    0.0000 C   0  0
   22.4746  -12.9388    0.0000 C   0  0
   23.6470  -13.6114    0.0000 N   0  0
   22.4709  -11.5542    0.0000 O   0  0
   20.1463  -23.6907    0.0000 C   0  0
   18.9840  -24.3710    0.0000 O   0  0
   25.2849  -26.3830    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  1
  5  9  1  6
  6 10  1  6
  7 11  1  6
  6  7  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 20 15  1  1
 16 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
 24 31  1  0
 25 32  1  0
 26 33  1  0
 26 34  1  1
 27 35  2  0
 27 36  1  0
 28 37  1  0
 29 38  2  0
 29 39  1  0
 30 40  1  0
 31 41  1  0
 31 42  1  1
 33 43  1  0
 33 44  2  0
 34 45  1  0
 35 46  1  0
 38 47  1  0
 41 48  1  6
 43 49  1  0
 45 50  1  0
 45 51  2  0
 46 52  1  0
 47 53  1  0
 49 54  1  0
 49 55  1  6
 50 56  1  0
 52 57  1  0
 52 58  1  6
 53 59  1  0
 53 60  1  1
 54 61  1  0
 54 62  2  0
 55 63  1  0
 56 64  1  0
 57 65  1  0
 59 66  1  1
 61 67  2  0
 62 68  1  0
 64 69  2  0
 65 70  1  0
 65 71  2  0
 66 72  1  0
 67 73  1  0
 67 74  1  0
 70 75  1  0
 72 76  1  0
 72 77  2  0
 73 78  2  0
 73 79  1  0
 75 80  1  1
 76 81  1  0
 76 82  1  6
 78 83  1  0
 79 84  2  0
 79 85  1  0
 83 86  2  0
 86 87  1  0
 18 21  2  0
 32 41  1  0
 37 46  2  0
 40 47  2  0
 57 63  1  6
 59 64  1  6
 68 74  2  0
 75 78  1  0
 84 86  1  0
 55 88  2  0
 74 89  1  0
 80 90  1  0
 80 91  2  0
 82 92  1  0
 81 93  1  0
 93 94  1  0
 93 95  1  0
 50 96  1  1
 96 97  1  0
 97 98  1  0
 97 99  2  0
 32100  1  1
100101  1  0
 24102  1  6
  2102  1  1
M  END
> <Source_Id>
C08121

> <Synonyms>
Vancomycin hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vancomycin hydrochloride

> <Canonical_Smiles>
Cl.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO
)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2

> <MMDid>
5211

> <Molecular_Formula>
C66H76Cl3N9O24

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1483.40688413

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   25.2468  -14.2385    0.0000 C   0  0  2  0  0  0
   25.2468  -15.6431    0.0000 C   0  0
   26.6514  -15.6431    0.0000 N   0  0
   26.6514  -14.2385    0.0000 C   0  0  2  0  0  0
   27.9857  -16.0644    0.0000 C   0  0  2  0  0  0
   28.8283  -14.9407    0.0000 C   0  0
   27.9857  -13.8171    0.0000 S   0  0
   29.8117  -15.9240    0.0000 C   0  0
   29.8117  -13.9575    0.0000 C   0  0
   28.4773  -17.3987    0.0000 C   0  0
   29.8818  -17.3987    0.0000 O   0  0
   27.6344  -18.5223    0.0000 O   0  0
   24.0529  -13.5362    0.0000 N   0  0
   22.8590  -14.2385    0.0000 C   0  0
   24.0529  -16.3453    0.0000 O   0  0
   22.8590  -15.6431    0.0000 O   0  0
   21.6398  -13.5411    0.0000 C   0  0  1  0  0  0
   20.4476  -14.2362    0.0000 C   0  0
   21.6398  -12.1401    0.0000 N   0  0
   19.2342  -13.5357    0.0000 C   0  0
   18.0209  -14.2362    0.0000 C   0  0
   18.0209  -15.6372    0.0000 C   0  0
   19.2342  -16.3377    0.0000 C   0  0
   20.4476  -15.6372    0.0000 C   0  0
   30.5996  -18.6417    0.0000 C   0  0
   31.9928  -18.6414    0.0000 O   0  0
   29.9059  -19.8435    0.0000 C   0  0
   32.7005  -17.4150    0.0000 C   0  0
   34.0931  -17.4149    0.0000 O   0  0
   32.0061  -16.2129    0.0000 O   0  0
   34.7852  -16.2158    0.0000 C   0  0
   36.1932  -16.2156    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C08122
DB01602

> <Synonyms>
Bacampicillin
Bacampicillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bacampicillin

> <Canonical_Smiles>
CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O

> <MMDid>
5212

> <Molecular_Formula>
C21H27N3O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.156973

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   25.2468  -14.2385    0.0000 C   0  0  2  0  0  0
   25.2468  -15.6431    0.0000 C   0  0
   26.6514  -15.6431    0.0000 N   0  0
   26.6514  -14.2385    0.0000 C   0  0  2  0  0  0
   27.9857  -16.0644    0.0000 C   0  0  2  0  0  0
   28.8283  -14.9407    0.0000 C   0  0
   27.9857  -13.8171    0.0000 S   0  0
   29.8117  -15.9240    0.0000 C   0  0
   29.8117  -13.9575    0.0000 C   0  0
   28.4773  -17.3987    0.0000 C   0  0
   29.8818  -17.3987    0.0000 O   0  0
   27.6344  -18.5223    0.0000 O   0  0
   24.0529  -13.5362    0.0000 N   0  0
   22.8590  -14.2385    0.0000 C   0  0
   24.0529  -16.3453    0.0000 O   0  0
   22.8590  -15.6431    0.0000 O   0  0
   21.6398  -13.5411    0.0000 C   0  0  1  0  0  0
   20.4476  -14.2362    0.0000 C   0  0
   21.6398  -12.1401    0.0000 N   0  0
   19.2342  -13.5357    0.0000 C   0  0
   18.0209  -14.2362    0.0000 C   0  0
   18.0209  -15.6372    0.0000 C   0  0
   19.2342  -16.3377    0.0000 C   0  0
   20.4476  -15.6372    0.0000 C   0  0
   30.5996  -18.6417    0.0000 C   0  0
   31.9928  -18.6414    0.0000 O   0  0
   29.9059  -19.8435    0.0000 C   0  0
   32.7005  -17.4150    0.0000 C   0  0
   34.0931  -17.4149    0.0000 O   0  0
   32.0061  -16.2129    0.0000 O   0  0
   34.7852  -16.2158    0.0000 C   0  0
   36.1932  -16.2156    0.0000 C   0  0
   34.3733  -14.0726    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C08123

> <Synonyms>
Bacampicillin hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bacampicillin hydrochloride

> <Canonical_Smiles>
Cl.CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O

> <MMDid>
5213

> <Molecular_Formula>
C21H28ClN3O7S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.13365071

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   30.8623  -17.4089    0.0000 C   0  0  2  0  0  0
   30.8623  -18.8057    0.0000 C   0  0
   32.2590  -18.8057    0.0000 N   0  0
   32.2590  -17.4089    0.0000 C   0  0  2  0  0  0
   33.5860  -19.2246    0.0000 C   0  0  2  0  0  0
   34.4240  -18.1072    0.0000 C   0  0
   33.5860  -16.9899    0.0000 S   0  0
   35.4017  -19.0850    0.0000 C   0  0
   35.4017  -17.1296    0.0000 C   0  0
   34.0748  -20.6215    0.0000 C   0  0
   35.4715  -20.6215    0.0000 O   0  5
   33.2368  -21.7389    0.0000 O   0  0
   29.6751  -16.7106    0.0000 N   0  0
   28.4878  -17.4089    0.0000 C   0  0
   29.6751  -19.5041    0.0000 O   0  0
   28.4878  -18.8057    0.0000 O   0  0
   27.2308  -16.7106    0.0000 C   0  0
   27.2308  -15.3139    0.0000 C   0  0
   26.0124  -14.6105    0.0000 C   0  0
   24.7941  -15.3139    0.0000 C   0  0
   24.7941  -16.7106    0.0000 C   0  0
   26.0124  -17.4140    0.0000 C   0  0
   23.5758  -17.4140    0.0000 C   0  0
   23.5758  -18.8208    0.0000 C   0  0
   24.7941  -19.5242    0.0000 C   0  0
   26.0124  -18.8208    0.0000 C   0  0
   28.4306  -14.6209    0.0000 O   0  0
   28.4306  -13.2141    0.0000 C   0  0
   29.6317  -12.5202    0.0000 C   0  0
   37.0778  -20.6912    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  11  -1  30   1
M  END
> <Source_Id>
C08124

> <Synonyms>
Nafcillin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nafcillin sodium

> <Canonical_Smiles>
[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)[O-]

> <MMDid>
5214

> <Molecular_Formula>
C21H21N2NaO5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.106889

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   28.9907  -15.2716    0.0000 C   0  0  2  0  0  0
   28.9907  -16.6745    0.0000 C   0  0
   30.3937  -16.6745    0.0000 N   0  0
   30.3937  -15.2716    0.0000 C   0  0  2  0  0  0
   31.7263  -17.0953    0.0000 C   0  0  2  0  0  0
   32.5679  -15.9729    0.0000 C   0  0
   31.7263  -14.8506    0.0000 S   0  0
   33.5501  -16.9549    0.0000 C   0  0
   33.5501  -14.9909    0.0000 C   0  0
   32.2173  -18.4279    0.0000 C   0  0
   33.6200  -18.4279    0.0000 O   0  0
   31.3754  -19.5502    0.0000 O   0  0
   27.7983  -14.5701    0.0000 N   0  0
   26.6058  -15.2716    0.0000 C   0  0
   27.7983  -17.3758    0.0000 O   0  0
   26.6058  -16.6745    0.0000 O   0  0
   25.3881  -14.5750    0.0000 C   0  0
   24.1973  -15.2693    0.0000 O   0  0
   22.9855  -14.5696    0.0000 C   0  0
   22.9852  -13.1421    0.0000 C   0  0
   21.7743  -12.4433    0.0000 C   0  0
   20.5638  -13.1425    0.0000 C   0  0
   20.5640  -14.5701    0.0000 C   0  0
   21.7748  -15.2688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
M  END
> <Source_Id>
C08126
DB00417

> <Synonyms>
Penicillin V
Penicillin V

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Penicillin V

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
5215

> <Molecular_Formula>
C16H18N2O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.093644

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   24.5933  -20.5610    0.0000 C   0  0  2  0  0  0
   24.5640  -19.1920    0.0000 C   0  0  1  0  0  0
   23.4164  -21.2485    0.0000 C   0  0
   26.9643  -20.5844    0.0000 C   0  0
   25.7409  -18.4870    0.0000 C   0  0  2  0  0  0
   23.3930  -18.5162    0.0000 C   0  0
   24.5524  -17.8171    0.0000 C   0  0
   22.2220  -20.5786    0.0000 C   0  0
   23.4223  -22.6234    0.0000 C   0  0
   26.9352  -19.1454    0.0000 C   0  0
   25.7467  -17.1180    0.0000 C   0  0  1  0  0  0
   22.2104  -19.2094    0.0000 C   0  0
   22.2337  -23.3109    0.0000 C   0  0
   26.9293  -16.4246    0.0000 C   0  0
   24.5466  -16.4246    0.0000 C   0  0
   21.0453  -22.6351    0.0000 C   0  0
   28.1236  -17.1180    0.0000 C   0  0
   21.0394  -21.2602    0.0000 C   0  0
   19.8568  -23.3168    0.0000 C   0  0
   29.3063  -16.4246    0.0000 C   0  0  1  0  0  0
   19.8568  -20.5727    0.0000 C   0  0  2  0  0  0
   18.6684  -22.6351    0.0000 C   0  0  2  0  0  0
   30.4948  -17.1180    0.0000 C   0  0
   29.2946  -15.0556    0.0000 C   0  0
   18.6684  -21.2602    0.0000 C   0  0
   19.8451  -19.1978    0.0000 O   0  0
   17.4798  -23.3168    0.0000 O   0  0
   31.6775  -16.4246    0.0000 C   0  0
   30.4889  -18.4870    0.0000 C   0  0
   31.6775  -17.8055    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  6
 13 16  2  0
 14 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  6
 21 25  1  0
 21 26  1  6
 22 27  1  1
 23 28  1  0
 23 29  1  0
 23 30  1  0
  5 10  1  1
  8 12  1  0
 22 25  1  0
M  END
> <Source_Id>
C08127
DB00910

> <Synonyms>
Paricalcitol
 19-Nor-1alpha,25-dihydroxyvitamin D2
Paricalcitol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Paricalcitol

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
5216

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

  5  3  0  0  0  0            999 V2000
   15.2438  -14.4029    0.0000 C   0  0
   15.2438  -13.0054    0.0000 O   0  0
   14.0268  -15.1016    0.0000 O   0  5
   16.4492  -15.1133    0.0000 O   0  5
   18.8366  -15.5326    0.0000 Ca  0  2
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  3   3  -1   4  -1   5   2
M  END
> <Source_Id>
C08129
D00932

> <Synonyms>
Calcium carbonate
 Precipitated calcium carbonate
Precipitated calcium carbonate (JP15)
 Calcium carbonate, precipitated (JAN)
 Calcium carbonate (USP)
 Cal-sup (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Calcium carbonate

> <Canonical_Smiles>
[Ca+2].[O-]C(=O)[O-]

> <MMDid>
5217

> <Molecular_Formula>
CCaO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.9473362

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  0
   -0.8276    0.0034    0.0000 Cl  0  0
    0.8276    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C08130

> <Synonyms>
Calcium chloride anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcium chloride anhydrous

> <Canonical_Smiles>
Cl[Ca]Cl

> <MMDid>
5218

> <Molecular_Formula>
CaCl2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.90029662

$$$$

  SciTegic01210910582D

 13  8  0  0  0  0            999 V2000
   28.5796   -7.6799    0.0000 P   0  0
   28.5738   -6.2815    0.0000 O   0  0
   27.1812   -7.6740    0.0000 O   0  5
   29.9782   -7.6799    0.0000 O   0  5
   28.5738   -9.0843    0.0000 O   0  5
   33.3545   -7.7131    0.0000 Ca  0  2
   28.5796   -7.6799    0.0000 P   0  0
   28.5738   -6.2815    0.0000 O   0  0
   27.1812   -7.6740    0.0000 O   0  5
   29.9782   -7.6799    0.0000 O   0  5
   28.5738   -9.0843    0.0000 O   0  5
   33.3545   -7.7131    0.0000 Ca  0  2
   33.3545   -7.7131    0.0000 Ca  0  2
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  7 11  1  0
M  CHG  8   3  -1   4  -1   5  -1   6   2   9  -1  10  -1  11  -1  12   2
M  CHG  1  13   2
M  STY  2   1 MUL   2 MUL
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1 10   1   2   3   4   5   7   8   9  10  11
M  SPA   1  5   1   2   3   4   5
M  SMT   1 2
M  SDI   1  4   26.6000   -9.5900   26.6000   -5.6700
M  SDI   1  4   30.6600   -5.6700   30.6600   -9.5900
M  SAL   2  3   6  12  13
M  SPA   2  1   6
M  SMT   2 3
M  SDI   2  4   32.5500   -8.3300   32.5500   -6.8600
M  SDI   2  4   35.1400   -6.8600   35.1400   -8.3300
M  END
> <Source_Id>
C08136
D00938

> <Synonyms>
Tricalcium phosphate
 Calcium phosphate tribasic
 Synthos
Tricalcium phosphate
 Posture (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tricalcium phosphate

> <Canonical_Smiles>
[Ca+2].[Ca+2].[Ca+2].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

> <MMDid>
5219

> <Molecular_Formula>
Ca3O8P2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
3

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.7946176

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   -1.5310    0.9310    0.0000 P   0  0
   -0.5586    0.9310    0.0000 C   0  0
   -1.5345    0.1586    0.0000 O   0  0
   -2.3000    0.9345    0.0000 O   0  0
   -1.5345    1.7000    0.0000 O   0  0
    0.4931    0.9310    0.0000 P   0  0
   -0.5621    0.1172    0.0000 S   0  0
    1.2655    0.9310    0.0000 O   0  0
    0.4862    0.1138    0.0000 O   0  0
    0.4897    1.7000    0.0000 O   0  0
    0.0172   -0.4621    0.0000 C   0  0
   -0.1966   -1.2483    0.0000 C   0  0
    0.8069   -0.2517    0.0000 C   0  0
    0.3759   -1.8276    0.0000 C   0  0
    1.3828   -0.8345    0.0000 C   0  0
    1.1655   -1.6207    0.0000 C   0  0
    1.7345   -2.1966    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 15 16  1  0
M  END
> <Source_Id>
C08141
DB01133

> <Synonyms>
Tiludronic acid
 Tiludronate
Tiludronate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tiludronic acid

> <Canonical_Smiles>
OP(=O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O

> <MMDid>
5220

> <Molecular_Formula>
C7H9ClO6P2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.92836271

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
   25.7938  -18.1586    0.0000 Na  0  3
   28.1062  -18.1714    0.0000 F   0  5
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C08142
D00943

> <Synonyms>
Sodium fluoride
Sodium fluoride (JAN/USP)
 Fluorinse (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sodium fluoride

> <Canonical_Smiles>
[F-].[Na+]

> <MMDid>
5221

> <Molecular_Formula>
FNa

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
41.9881732

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   28.2459  -14.3386    0.0000 C   0  0
   28.2576  -15.7316    0.0000 C   0  0
   27.0277  -13.6450    0.0000 C   0  0
   29.4583  -13.6334    0.0000 C   0  0
   29.4699  -16.4311    0.0000 C   0  0
   27.0509  -16.4311    0.0000 C   0  0
   25.8153  -14.3386    0.0000 C   0  0
   27.0277  -12.2401    0.0000 C   0  0
   30.6709  -14.3269    0.0000 C   0  0
   29.4699  -17.8301    0.0000 C   0  0
   30.6825  -15.7259    0.0000 C   0  0
   25.8386  -15.7375    0.0000 C   0  0
   24.6028  -13.6450    0.0000 C   0  0
   25.8153  -11.5348    0.0000 C   0  0
   30.6883  -18.5296    0.0000 C   0  0
   31.9008  -16.4253    0.0000 C   0  0
   24.6028  -12.2401    0.0000 C   0  0
   31.9008  -17.8243    0.0000 C   0  0
   23.3844  -11.5348    0.0000 O   0  0
   33.1131  -18.5296    0.0000 O   0  0
   22.1721  -12.2284    0.0000 P   0  0
   34.3139  -17.8243    0.0000 P   0  0
   20.9607  -12.9278    0.0000 O   0  0
   21.4803  -11.0247    0.0000 O   0  0
   22.8744  -13.4504    0.0000 O   0  0
   35.5254  -17.1249    0.0000 O   0  0
   33.6227  -16.6367    0.0000 O   0  0
   35.0299  -19.0545    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 14 17  1  0
 16 18  1  0
 21 23  2  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 22 28  1  0
M  END
> <Source_Id>
C08145
D00946

> <Synonyms>
Diethylstilbestrol diphosphate
 Fosfestrol
 Diethylstilbestrol bisphosphate
Fosfestrol (JP15/INN)
 Diethylstilbestrol diphosphate (USP)
 Stilphostrol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diethylstilbestrol diphosphate

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(OP(=O)(O)O)cc1)\c2ccc(OP(=O)(O)O)cc2

> <MMDid>
5222

> <Molecular_Formula>
C18H22O8P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.078994

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   27.0200  -14.9800    0.0000 C   0  0
   27.0200  -16.3800    0.0000 C   0  0
   28.2800  -17.0800    0.0000 C   0  0
   29.4700  -16.3800    0.0000 C   0  0
   29.4700  -14.9800    0.0000 C   0  0
   28.2800  -14.2800    0.0000 C   0  0
   25.8300  -17.0800    0.0000 N   0  0
   24.6400  -16.3800    0.0000 C   0  0
   23.3800  -17.0800    0.0000 C   0  0
   23.3800  -18.4800    0.0000 O   0  0
   24.6400  -19.1800    0.0000 C   0  0
   25.8300  -18.4800    0.0000 C   0  0
   28.2800  -18.4800    0.0000 F   0  0
   30.7300  -14.2800    0.0000 N   0  0
   31.8500  -15.1200    0.0000 C   0  0
   32.9700  -14.2800    0.0000 C   0  0  1  0  0  0
   32.5500  -12.9500    0.0000 O   0  0
   31.1500  -12.9500    0.0000 C   0  0
   34.1600  -14.9800    0.0000 C   0  0
   35.4200  -14.2800    0.0000 N   0  0
   30.3800  -11.7600    0.0000 O   0  0
   36.6100  -14.9800    0.0000 C   0  0
   37.8000  -14.2800    0.0000 C   0  0
   36.6100  -16.3800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
  3 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 18  1  0
 16 19  1  1
 19 20  1  0
 18 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C08146
DB00601

> <Synonyms>
Linezolid
Linezolid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Linezolid

> <Canonical_Smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2

> <MMDid>
5223

> <Molecular_Formula>
C16H20FN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.1437852

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   22.9600  -15.8900    0.0000 C   0  0
   22.9600  -17.2900    0.0000 C   0  0
   24.1500  -17.9200    0.0000 C   0  0
   25.3400  -17.2900    0.0000 C   0  0
   25.3400  -15.8900    0.0000 C   0  0  2  0  0  0
   24.1500  -15.1900    0.0000 C   0  0
   26.5300  -17.9200    0.0000 C   0  0
   27.7900  -17.2900    0.0000 C   0  0
   27.7900  -15.8900    0.0000 C   0  0  2  0  0  0
   26.5300  -15.1900    0.0000 C   0  0  2  0  0  0
   28.9800  -15.1900    0.0000 C   0  0  1  0  0  0
   28.9800  -13.7900    0.0000 C   0  0  2  0  0  0
   27.7900  -13.0900    0.0000 C   0  0
   26.5300  -13.7900    0.0000 C   0  0
   30.3100  -15.6100    0.0000 C   0  0
   31.0800  -14.4900    0.0000 C   0  0
   30.3100  -13.3700    0.0000 C   0  0  2  0  0  0
   21.7700  -17.9200    0.0000 O   0  0
   25.3400  -14.4900    0.0000 C   0  0
   28.9800  -12.3900    0.0000 C   0  0
   30.3100  -11.6200    0.0000 C   0  0
   31.5000  -10.9200    0.0000 C   0  0
   29.1200  -10.9200    0.0000 O   0  0
   31.6400  -13.0200    0.0000 O   0  0
   32.8300  -13.7200    0.0000 C   0  0
   34.0200  -13.0200    0.0000 C   0  0
   32.8300  -15.1200    0.0000 O   0  0
   35.2800  -13.7200    0.0000 C   0  0
   36.4000  -13.0200    0.0000 C   0  0
   37.6600  -13.7200    0.0000 C   0  0
   38.8500  -13.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 12 20  1  1
 21 22  1  0
 21 23  2  0
 17 21  1  1
 17 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source_Id>
C08148

> <Synonyms>
Hydroxyprogesterone caproate
 Primolut depot
 17alpha-Caproyloxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxyprogesterone caproate

> <Canonical_Smiles>
CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C

> <MMDid>
5224

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.9300  -18.1300    0.0000 C   0  0
   27.9300  -19.5300    0.0000 C   0  0
   29.1200  -20.2300    0.0000 C   0  0
   30.3100  -19.5300    0.0000 C   0  0
   30.3100  -18.1300    0.0000 C   0  0  2  0  0  0
   29.1200  -17.4300    0.0000 C   0  0
   31.5000  -20.2300    0.0000 C   0  0
   32.6900  -19.5300    0.0000 C   0  0
   32.6900  -18.1300    0.0000 C   0  0  2  0  0  0
   31.5000  -17.4300    0.0000 C   0  0  2  0  0  0
   33.8800  -17.4300    0.0000 C   0  0  1  0  0  0
   33.8800  -16.1000    0.0000 C   0  0  2  0  0  0
   32.6900  -15.4000    0.0000 C   0  0
   31.5000  -16.1000    0.0000 C   0  0
   36.2600  -17.4300    0.0000 C   0  0
   36.2600  -16.1000    0.0000 C   0  0
   35.0700  -15.4000    0.0000 C   0  0  2  0  0  0
   26.7400  -20.2300    0.0000 O   0  0
   33.8800  -14.7000    0.0000 C   0  0
   35.0700  -14.0700    0.0000 O   0  0
   36.2600  -14.7000    0.0000 C   0  0
   37.4500  -14.0700    0.0000 C   0  0
   32.6900  -14.0700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
 12 19  1  1
 17 20  1  1
 17 21  1  6
 21 22  3  0
 19 23  1  0
M  END
> <Source_Id>
C08149
C08153
LMST02030119
DB00367
DB00506

> <Synonyms>
Levonorgestrel
Norgestrel
LMST02030119
Levonorgestrel
Norgestrel

> <Source>
KEGG_Compound
KEGG_Compound
LipidMaps
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Levonorgestrel

> <Canonical_Smiles>
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
5225

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   28.1133  -17.0474    0.0000 C   0  0  1  0  0  0
   26.9252  -17.7172    0.0000 C   0  0  2  0  0  0
   29.2900  -17.7348    0.0000 C   0  0
   29.2900  -16.3485    0.0000 O   0  0
   28.1718  -15.6728    0.0000 C   0  0
   26.9192  -19.0861    0.0000 C   0  0  1  0  0  0
   25.7544  -17.0299    0.0000 C   0  0
   26.9078  -16.3485    0.0000 C   0  0
   29.2843  -19.0978    0.0000 C   0  0
   30.4782  -17.0299    0.0000 C   0  0
   26.9019  -14.9796    0.0000 C   0  0
   29.3543  -14.9738    0.0000 O   0  0
   25.7311  -19.7675    0.0000 C   0  0  1  0  0  0
   24.5603  -17.6998    0.0000 C   0  0
   31.6606  -16.3426    0.0000 C   0  0
   30.4724  -18.4045    0.0000 O   0  0
   24.5487  -19.0685    0.0000 C   0  0  2  0  0  0
   25.7311  -21.1364    0.0000 C   0  0
   23.3603  -19.7559    0.0000 C   0  0  2  0  0  0
   24.5370  -21.8238    0.0000 C   0  0  1  0  0  0
   23.3546  -21.1248    0.0000 C   0  0
   22.1781  -19.0628    0.0000 C   0  0
   23.3488  -18.3812    0.0000 C   0  0
   24.5253  -23.1868    0.0000 C   0  0
   22.1781  -21.8178    0.0000 C   0  0
   20.9840  -19.7559    0.0000 C   0  0
   20.9840  -21.1248    0.0000 C   0  0
   19.7957  -21.8062    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  6
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  1  1
 20 24  1  6
 21 25  2  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
  6  9  1  1
 17 14  1  1
 20 21  1  0
 26 27  1  0
M  END
> <Source_Id>
C08150

> <Synonyms>
Medroxyprogesterone acetate
 6-alpha-Methyl-17-alpha-acetoxyprogesterone
 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Medroxyprogesterone acetate

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)C)C(=O)C)[C@@]4(C)CCC(=O)C=C14

> <MMDid>
5226

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   28.1137  -17.0472    0.0000 C   0  0  1  0  0  0
   26.9253  -17.7170    0.0000 C   0  0  2  0  0  0
   29.2906  -17.7287    0.0000 C   0  0
   29.2906  -16.3538    0.0000 O   0  0
   28.1722  -15.6723    0.0000 C   0  0
   26.9837  -19.0862    0.0000 C   0  0  1  0  0  0
   25.7544  -17.0296    0.0000 C   0  0
   26.9779  -16.3481    0.0000 C   0  0
   29.2789  -19.0978    0.0000 C   0  0
   30.4789  -17.0355    0.0000 C   0  0
   26.9020  -14.9789    0.0000 C   0  0
   29.2848  -14.9732    0.0000 O   0  0
   25.7311  -19.7677    0.0000 C   0  0  1  0  0  0
   24.5601  -17.6996    0.0000 C   0  0
   31.6616  -16.3481    0.0000 C   0  0
   30.4732  -18.4104    0.0000 O   0  0
   24.5484  -19.0686    0.0000 C   0  0  2  0  0  0
   25.7311  -21.1368    0.0000 C   0  0
   23.3599  -19.7503    0.0000 C   0  0  2  0  0  0
   24.5368  -21.8184    0.0000 C   0  0
   23.3542  -21.1252    0.0000 C   0  0
   22.1774  -19.0629    0.0000 C   0  0
   23.3484  -18.3812    0.0000 C   0  0
   24.5951  -23.1875    0.0000 C   0  0
   22.1774  -21.8184    0.0000 C   0  0
   20.9832  -19.7503    0.0000 C   0  0
   20.9832  -21.1252    0.0000 C   0  0
   19.7946  -21.8067    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 13 18  1  6
 17 19  1  0
 18 20  2  0
 19 21  1  0
 19 22  1  0
 19 23  1  1
 20 24  1  0
 21 25  2  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
  6  9  1  1
 17 14  1  1
 20 21  1  0
 26 27  1  0
M  END
> <Source_Id>
C08151
LMST02030118

> <Synonyms>
Megestrol acetate
LMST02030118

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Megestrol acetate

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C

> <MMDid>
5227

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.8820  -17.0674    0.0000 C   0  0  2  0  0  0
   28.0682  -16.3895    0.0000 C   0  0  2  0  0  0
   26.8705  -18.4405    0.0000 C   0  0  2  0  0  0
   25.7075  -16.3836    0.0000 C   0  0
   26.8762  -15.7000    0.0000 C   0  0
   29.2545  -17.0791    0.0000 C   0  0
   28.0567  -15.0162    0.0000 O   0  0
   29.2487  -15.7000    0.0000 C   0  0
   25.6842  -19.1184    0.0000 C   0  0  1  0  0  0
   29.2429  -18.3822    0.0000 C   0  0
   24.5155  -17.0557    0.0000 C   0  0
   28.0567  -13.6548    0.0000 C   0  0
   30.4292  -15.0105    0.0000 C   0  0
   24.5038  -18.4231    0.0000 C   0  0  2  0  0  0
   25.6842  -20.4917    0.0000 C   0  0
   29.2429  -12.9710    0.0000 C   0  0
   26.8762  -12.9769    0.0000 O   0  0
   23.3175  -19.1009    0.0000 C   0  0  2  0  0  0
   24.4921  -21.1696    0.0000 C   0  0
   23.3118  -20.4800    0.0000 C   0  0
   22.1371  -18.4172    0.0000 C   0  0
   22.1371  -21.1636    0.0000 C   0  0
   20.9508  -19.1009    0.0000 C   0  0
   20.9508  -20.4800    0.0000 C   0  0
   19.7588  -21.1579    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
  8 13  3  0
  9 14  1  0
  9 15  1  6
 12 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  2  0
 21 23  1  0
 22 24  1  0
 24 25  2  0
  6 10  1  0
 14 11  1  1
 19 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C08152

> <Synonyms>
Norethindrone acetate
 Norethisterone acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norethindrone acetate

> <Canonical_Smiles>
CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C

> <MMDid>
5228

> <Molecular_Formula>
C22H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.203845

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   22.1423  -18.4228    0.0000 C   0  0  1  0  0  0
   20.9571  -19.1059    0.0000 C   0  0  1  0  0  0
   22.1480  -17.0450    0.0000 C   0  0  1  0  0  0
   24.6000  -18.4345    0.0000 C   0  0
   19.7720  -18.4053    0.0000 C   0  0  1  0  0  0
   20.9571  -20.4778    0.0000 C   0  0
   23.3508  -16.3677    0.0000 C   0  0  2  0  0  0
   20.9805  -16.3620    0.0000 C   0  0
   22.1423  -15.6671    0.0000 C   0  0
   24.5359  -17.0566    0.0000 C   0  0
   18.5809  -19.0883    0.0000 C   0  0  2  0  0  0
   19.7137  -17.0333    0.0000 C   0  0
   19.7603  -21.1550    0.0000 C   0  0
   23.3391  -14.9899    0.0000 O   0  0
   18.5751  -20.4661    0.0000 C   0  0
   17.3900  -18.3994    0.0000 C   0  0
   24.5243  -14.2952    0.0000 C   0  0
   17.3900  -21.1493    0.0000 C   0  0
   16.1989  -19.0883    0.0000 C   0  0
   25.7152  -14.9782    0.0000 C   0  0
   24.5183  -12.9232    0.0000 O   0  0
   16.1989  -20.4661    0.0000 C   0  0
   26.9003  -14.2893    0.0000 C   0  0
   15.0021  -21.1434    0.0000 O   0  0
   28.0855  -14.9725    0.0000 C   0  0
   29.2765  -14.2836    0.0000 C   0  0
   30.4617  -14.9665    0.0000 C   0  0
   31.6526  -14.2776    0.0000 C   0  0
   32.8377  -14.9608    0.0000 C   0  0
   34.0346  -14.2660    0.0000 C   0  0
   35.2197  -14.9549    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  6
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 19 22  1  0
M  END
> <Source_Id>
C08154

> <Synonyms>
Nandrolone decanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nandrolone decanoate

> <Canonical_Smiles>
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
5229

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   24.4870  -18.4243    0.0000 C   0  0  1  0  0  0
   23.3056  -19.1144    0.0000 C   0  0  1  0  0  0
   24.5044  -17.0325    0.0000 C   0  0  1  0  0  0
   26.8963  -18.3778    0.0000 C   0  0
   22.1419  -18.4067    0.0000 C   0  0  1  0  0  0
   23.3056  -20.5062    0.0000 C   0  0
   25.7209  -16.3542    0.0000 C   0  0  2  0  0  0
   23.3290  -16.3367    0.0000 C   0  0
   24.4870  -15.6407    0.0000 C   0  0
   26.9138  -17.0559    0.0000 C   0  0
   20.9547  -19.1027    0.0000 C   0  0  2  0  0  0
   22.1478  -17.0208    0.0000 C   0  0
   22.1302  -21.1963    0.0000 C   0  0
   25.7092  -14.9800    0.0000 O   0  0
   20.9490  -20.4945    0.0000 C   0  0
   19.7735  -18.4009    0.0000 C   0  0
   26.8904  -14.2840    0.0000 C   0  0
   19.7735  -21.1904    0.0000 C   0  0
   18.5864  -19.1027    0.0000 C   0  0
   28.0601  -14.9566    0.0000 C   0  0
   26.8846  -12.8921    0.0000 O   0  0
   18.5864  -20.4945    0.0000 C   0  0
   29.2472  -14.2782    0.0000 C   0  0
   17.3993  -21.1846    0.0000 O   0  0
   30.4226  -14.9683    0.0000 C   0  0
   30.4167  -16.3308    0.0000 C   0  0
   31.6097  -14.2899    0.0000 C   0  0
   31.5980  -17.0034    0.0000 C   0  0
   32.7735  -14.9857    0.0000 C   0  0
   32.7792  -16.3425    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  6
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 19 22  1  0
 29 30  1  0
M  END
> <Source_Id>
C08155
DB00984

> <Synonyms>
Nandrolone phenpropionate
 Nandrolone phenylpropionate
Nandrolone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nandrolone phenpropionate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc5ccccc5

> <MMDid>
5230

> <Molecular_Formula>
C27H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.250795

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   23.2707  -19.9890    0.0000 C   0  0  2  0  0  0
   22.0877  -19.2897    0.0000 C   0  0  1  0  0  0
   24.4710  -19.3130    0.0000 C   0  0  1  0  0  0
   23.2707  -21.3585    0.0000 C   0  0
   20.8989  -19.9716    0.0000 C   0  0  2  0  0  0
   22.0992  -17.9204    0.0000 C   0  0
   24.4710  -17.9378    0.0000 C   0  0  2  0  0  0
   26.8485  -19.3130    0.0000 C   0  0
   22.0761  -22.0344    0.0000 C   0  0
   20.9631  -21.3468    0.0000 C   0  0
   19.7102  -19.2839    0.0000 C   0  0
   20.9572  -18.6022    0.0000 C   0  0
   23.2938  -17.2503    0.0000 C   0  0
   25.6597  -17.2561    0.0000 C   0  0  2  0  0  0
   24.4536  -16.5568    0.0000 C   0  0
   26.8485  -17.9378    0.0000 C   0  0
   19.7102  -22.0285    0.0000 C   0  0
   18.5214  -19.9716    0.0000 C   0  0
   25.7182  -15.8808    0.0000 O   0  0
   18.5214  -21.3468    0.0000 C   0  0
   26.8369  -15.1874    0.0000 C   0  0
   17.3210  -22.0228    0.0000 O   0  0
   28.0198  -15.8751    0.0000 C   0  0
   26.8311  -13.8180    0.0000 O   0  0
   29.2085  -15.1815    0.0000 C   0  0
   30.3857  -15.8692    0.0000 C   0  0
   30.7411  -17.2561    0.0000 C   0  0
   31.5336  -15.1232    0.0000 C   0  0
   32.1046  -17.2618    0.0000 C   0  0
   32.5942  -15.9798    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
 29 30  1  0
M  END
> <Source_Id>
C08156
LMST02020074

> <Synonyms>
Testosterone cypionate
LMST02020074

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Testosterone cypionate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC5CCCC5

> <MMDid>
5231

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.5678  -19.9875    0.0000 C   0  0  2  0  0  0
   21.3800  -19.3263    0.0000 C   0  0  1  0  0  0
   23.7963  -19.3146    0.0000 C   0  0  1  0  0  0
   22.5736  -21.3450    0.0000 C   0  0
   20.2156  -20.0050    0.0000 C   0  0  2  0  0  0
   21.3742  -17.9747    0.0000 C   0  0
   23.7849  -17.9688    0.0000 C   0  0  2  0  0  0
   26.0960  -19.3146    0.0000 C   0  0
   21.3974  -22.0412    0.0000 C   0  0
   20.2331  -21.3625    0.0000 C   0  0
   19.0452  -19.3380    0.0000 C   0  0
   20.2096  -18.6592    0.0000 C   0  0
   22.5444  -17.2960    0.0000 C   0  0
   24.8965  -17.2726    0.0000 C   0  0  2  0  0  0
   23.7731  -16.5528    0.0000 C   0  0
   26.0786  -17.9571    0.0000 C   0  0
   19.0570  -22.0529    0.0000 C   0  0
   17.8693  -20.0167    0.0000 C   0  0
   24.8908  -15.8566    0.0000 O   0  0
   17.8752  -21.3742    0.0000 C   0  0
   16.6640  -22.0764    0.0000 O   0  0
   26.0916  -15.1570    0.0000 C   0  0
   27.3066  -15.8521    0.0000 C   0  0
   26.0860  -13.7662    0.0000 O   0  0
   28.4853  -15.1655    0.0000 C   0  0
   29.6927  -15.8566    0.0000 C   0  0
   30.8752  -15.1678    0.0000 C   0  0
   32.0807  -15.8579    0.0000 C   0  0
   33.2643  -15.1686    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C08157
HMDB05814
LMST02020075

> <Synonyms>
Testosterone enanthate
Testosterone enanthate
LMST02020075

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Testosterone enanthate

> <Canonical_Smiles>
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5232

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   23.7350  -19.3088    0.0000 C   0  0  1  0  0  0
   24.9083  -19.9976    0.0000 C   0  0  2  0  0  0
   22.5442  -19.9859    0.0000 C   0  0  2  0  0  0
   23.7466  -17.9427    0.0000 C   0  0
   26.0934  -19.3204    0.0000 C   0  0  1  0  0  0
   24.9083  -21.3696    0.0000 C   0  0
   22.5382  -21.3636    0.0000 C   0  0
   21.3591  -19.3030    0.0000 C   0  0
   22.5325  -18.6199    0.0000 C   0  0
   24.9317  -17.2715    0.0000 C   0  0
   26.1108  -17.9544    0.0000 C   0  0  2  0  0  0
   28.4634  -19.3497    0.0000 C   0  0
   23.7233  -22.0525    0.0000 C   0  0
   21.3591  -22.0467    0.0000 C   0  0
   20.1798  -19.9859    0.0000 C   0  0
   27.2958  -17.2832    0.0000 C   0  0  2  0  0  0
   26.1050  -16.5767    0.0000 C   0  0
   28.4809  -17.9778    0.0000 C   0  0
   20.1798  -21.3636    0.0000 C   0  0
   27.3075  -15.9112    0.0000 O   0  0
   18.9831  -22.0408    0.0000 O   0  0
   28.4926  -15.2283    0.0000 C   0  0
   29.6776  -15.9112    0.0000 C   0  0
   28.4809  -13.8623    0.0000 O   0  0
   30.8510  -15.2283    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
M  END
> <Source_Id>
C08158
LMST02020076
DB01420

> <Synonyms>
Testosterone propionate
LMST02020076
Testosterone Propionate

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Testosterone propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5233

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   22.0500  -14.7700    0.0000 C   0  0
   22.0500  -16.1700    0.0000 C   0  0
   23.2624  -16.8700    0.0000 C   0  0
   24.4749  -16.1700    0.0000 C   0  0
   24.4749  -14.7700    0.0000 C   0  0
   23.2624  -14.0700    0.0000 C   0  0
   23.2624  -12.6702    0.0000 C   0  0
   24.4580  -11.9798    0.0000 N   0  0
   20.8376  -16.8700    0.0000 C   0  0
   25.7060  -16.8810    0.0000 C   0  0
   26.9183  -17.5809    0.0000 C   0  0
   25.0067  -18.0918    0.0000 C   0  0
   26.4068  -15.6674    0.0000 C   0  0
   28.1308  -18.2809    0.0000 N   0  0
   19.6251  -17.5699    0.0000 C   0  0
   20.1434  -15.6673    0.0000 C   0  0
   21.5430  -18.0920    0.0000 C   0  0
   18.4127  -18.2699    0.0000 N   0  0
   25.7879  -12.4172    0.0000 N   0  0
   26.6135  -11.2866    0.0000 C   0  0
   25.7935  -10.1520    0.0000 N   0  0
   24.4609  -10.5813    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 14  3  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
 15 18  3  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 22  1  0
M  END
> <Source_Id>
C08159
D00960
DB01217

> <Synonyms>
Anastrozole
Anastrozole (JAN/USAN/INN)
 Arimidex (TN)
Anastrozole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Anastrozole

> <Canonical_Smiles>
CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N

> <MMDid>
5234

> <Molecular_Formula>
C17H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.164045

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   41.7776  -19.3090    0.0000 C   0  0
   41.7776  -20.7132    0.0000 C   0  0
   40.5137  -18.6068    0.0000 C   0  0
   42.9712  -18.6068    0.0000 C   0  0
   40.5137  -21.4154    0.0000 C   0  0
   42.9712  -21.4154    0.0000 C   0  0
   39.3201  -19.3090    0.0000 C   0  0
   44.1648  -17.9047    0.0000 F   0  0
   42.2691  -17.4132    0.0000 F   0  0
   43.6733  -19.8005    0.0000 F   0  0
   39.3201  -20.7132    0.0000 C   0  0
   44.1648  -22.1175    0.0000 N   0  0
   38.1265  -18.6068    0.0000 N   0  0
   36.9328  -19.3090    0.0000 C   0  0
   35.6690  -18.6068    0.0000 C   0  0  2  0  0  0
   36.9328  -20.7132    0.0000 O   0  0
   34.4753  -19.3090    0.0000 C   0  0
   35.6690  -17.2026    0.0000 C   0  0
   33.2817  -18.6068    0.0000 S   0  0
   32.0179  -19.3090    0.0000 C   0  0
   32.2987  -17.6238    0.0000 O   0  0
   34.1945  -17.5536    0.0000 O   0  0
   35.6690  -20.0111    0.0000 O   0  0
   32.0179  -20.7132    0.0000 C   0  0
   30.8242  -21.4154    0.0000 C   0  0
   29.6306  -20.7132    0.0000 C   0  0
   29.6306  -19.3090    0.0000 C   0  0
   30.8242  -18.6068    0.0000 C   0  0
   28.3668  -21.4154    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  3  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  7 11  2  0
 15 23  1  1
 20 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 28  1  0
 26 29  1  0
M  END
> <Source_Id>
C08160

> <Synonyms>
Bicalutamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bicalutamide

> <Canonical_Smiles>
C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <MMDid>
5235

> <Molecular_Formula>
C18H14F4N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.0610418

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   24.0326  -18.1531    0.0000 C   0  0  2  0  0  0
   22.8552  -17.4536    0.0000 C   0  0  1  0  0  0
   25.2102  -17.4593    0.0000 C   0  0  1  0  0  0
   24.0326  -19.5171    0.0000 C   0  0
   21.6660  -18.1414    0.0000 C   0  0  2  0  0  0
   22.8669  -16.0896    0.0000 C   0  0
   25.2218  -16.1012    0.0000 C   0  0  2  0  0  0
   27.5651  -17.4769    0.0000 C   0  0
   22.8436  -20.1873    0.0000 C   0  0
   21.6603  -19.5054    0.0000 C   0  0
   20.4770  -17.4476    0.0000 C   0  0
   21.6544  -16.7715    0.0000 C   0  0
   24.0560  -15.4191    0.0000 C   0  0
   26.3992  -15.4251    0.0000 C   0  0
   25.2159  -14.7372    0.0000 C   0  0
   27.5708  -16.1186    0.0000 C   0  0
   22.8262  -21.5572    0.0000 C   0  0
   20.4770  -20.1816    0.0000 C   0  0
   19.3054  -18.1414    0.0000 C   0  0
   26.3877  -14.0668    0.0000 O   0  0
   19.3054  -19.5054    0.0000 C   0  0
   18.1161  -20.1757    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
  9 17  2  0
 10 18  2  0
 11 19  2  0
 14 20  2  0
 18 21  1  0
 21 22  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 19 21  1  0
M  END
> <Source_Id>
C08162
DB00990

> <Synonyms>
Exemestane
Exemestane

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Exemestane

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O

> <MMDid>
5236

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   25.6900  -19.1281    0.0000 C   0  0
   26.8966  -19.8333    0.0000 C   0  0
   24.4834  -19.8276    0.0000 C   0  0
   25.6957  -17.7232    0.0000 N   0  0
   26.8907  -21.2381    0.0000 C   0  0
   28.1149  -19.1338    0.0000 C   0  0
   24.4834  -21.2266    0.0000 C   0  0
   23.2710  -19.1222    0.0000 C   0  0
   24.5650  -16.9072    0.0000 C   0  0
   26.8326  -16.9072    0.0000 N   0  0
   28.1033  -21.9376    0.0000 C   0  0
   29.3273  -19.8450    0.0000 C   0  0
   23.2710  -21.9259    0.0000 C   0  0
   22.0527  -19.8276    0.0000 C   0  0
   25.0022  -15.5723    0.0000 N   0  0
   26.4069  -15.5723    0.0000 C   0  0
   29.3216  -21.2498    0.0000 C   0  0
   22.0527  -21.2266    0.0000 C   0  0
   30.5165  -21.9435    0.0000 C   0  0
   20.8402  -21.9202    0.0000 C   0  0
   31.7172  -22.6371    0.0000 N   0  0
   19.6394  -22.6430    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 13 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  3  0
 20 22  3  0
 12 17  1  0
 14 18  1  0
 15 16  1  0
M  END
> <Source_Id>
C08163
D00964
DB01006

> <Synonyms>
Letrozole
Letrozole (JAN/USP/INN)
 Femara (TN)
Letrozole

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Letrozole

> <Canonical_Smiles>
N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3

> <MMDid>
5237

> <Molecular_Formula>
C17H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.101445

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   34.9289  -18.7594    0.0000 N   0  0
   36.1189  -19.4594    0.0000 C   0  0
   33.7389  -19.5294    0.0000 C   0  0
   34.5789  -17.3595    0.0000 C   0  0
   36.1189  -20.8594    0.0000 C   0  0
   37.3788  -18.7594    0.0000 C   0  0
   32.6890  -18.6194    0.0000 C   0  0
   33.7389  -20.9294    0.0000 O   0  0
   33.1790  -17.3595    0.0000 N   0  0
   35.5589  -16.3795    0.0000 O   0  0
   37.3788  -21.5594    0.0000 C   0  0
   38.5688  -19.4594    0.0000 C   0  0
   31.7090  -17.6395    0.0000 C   0  0
   31.4990  -19.3194    0.0000 C   0  0
   38.5688  -20.8594    0.0000 C   0  0
   39.7588  -21.5594    0.0000 N   0  3
   39.7588  -22.9593    0.0000 O   0  0
   41.0187  -20.8594    0.0000 O   0  5
   39.7841  -18.7643    0.0000 C   0  0
   40.9964  -18.0644    0.0000 F   0  0
   39.0841  -17.5520    0.0000 F   0  0
   40.4840  -19.9768    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  7  9  1  0
 12 15  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C08164
DB00665

> <Synonyms>
Nilutamide
Nilutamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nilutamide

> <Canonical_Smiles>
CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-]

> <MMDid>
5238

> <Molecular_Formula>
C12H10F3N3O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.0623416

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   37.8776  -18.8122    0.0000 C   0  0
   37.8776  -20.2155    0.0000 C   0  0
   39.0929  -20.9171    0.0000 C   0  0
   40.3082  -20.2155    0.0000 C   0  0
   40.3082  -18.8122    0.0000 C   0  0
   39.0929  -18.1105    0.0000 C   0  0
   42.7387  -20.2155    0.0000 C   0  0
   42.7387  -18.8122    0.0000 C   0  0
   41.5235  -18.1105    0.0000 C   0  0
   43.9541  -20.9171    0.0000 C   0  0
   45.1694  -20.2155    0.0000 C   0  0
   45.1694  -18.8122    0.0000 C   0  0
   43.9541  -18.1105    0.0000 C   0  0
   41.5235  -16.7072    0.0000 C   0  0
   42.7408  -16.0044    0.0000 C   0  0
   40.3102  -16.0068    0.0000 C   0  0
   39.1129  -16.6982    0.0000 C   0  0
   37.9223  -16.0108    0.0000 Cl  0  0
   43.9402  -16.6970    0.0000 C   0  0
   45.1555  -15.9954    0.0000 C   0  0
   45.1556  -14.5921    0.0000 C   0  0
   43.9563  -13.8996    0.0000 C   0  0
   42.7409  -14.6011    0.0000 C   0  0
   46.3887  -20.9194    0.0000 O   0  0
   47.5890  -20.2263    0.0000 C   0  0
   48.7781  -20.9128    0.0000 C   0  0
   49.9728  -20.2229    0.0000 N   0  0
   51.1648  -20.9110    0.0000 C   0  0
   49.9728  -18.8125    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C08166
DB00539

> <Synonyms>
Toremifene
Toremifene

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Toremifene

> <Canonical_Smiles>
CN(C)CCOc1ccc(cc1)\C(=C(\CCCl)/c2ccccc2)\c3ccccc3

> <MMDid>
5239

> <Molecular_Formula>
C26H28ClNO

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.18594171

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   29.2095  -17.5181    0.0000 C   0  0
   29.1861  -18.9031    0.0000 C   0  0
   30.4193  -16.8401    0.0000 C   0  0
   28.0115  -16.7991    0.0000 C   0  0
   30.3725  -19.6101    0.0000 S   0  0
   27.9764  -19.5809    0.0000 C   0  0
   31.6055  -17.5531    0.0000 C   0  0
   30.4427  -15.4493    0.0000 O   0  0
   26.8019  -17.4887    0.0000 C   0  0
   31.6522  -18.9381    0.0000 N   0  0
   31.4301  -20.5978    0.0000 O   0  0
   29.1920  -20.6680    0.0000 O   0  0
   26.7844  -18.8797    0.0000 C   0  0
   32.8210  -16.8752    0.0000 C   0  0
   32.7859  -19.6511    0.0000 C   0  0
   34.0191  -17.5940    0.0000 N   0  0
   32.8444  -15.4843    0.0000 O   0  0
   35.2346  -16.9160    0.0000 C   0  0
   36.5655  -17.3046    0.0000 N   0  0
   35.1941  -15.5181    0.0000 S   0  0
   37.3518  -16.1594    0.0000 C   0  0
   36.5080  -15.0563    0.0000 C   0  0
   36.8931  -13.7167    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 10 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
  7 10  1  0
  9 13  1  0
 21 22  2  0
M  END
> <Source_Id>
C08169

> <Synonyms>
Meloxicam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Meloxicam

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3

> <MMDid>
5240

> <Molecular_Formula>
C14H13N3O4S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.034749

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   -0.3621    0.1862    0.0000 C   0  0
    0.3483   -0.2241    0.0000 C   0  0
   -1.0828   -0.2241    0.0000 C   0  0
   -0.3621    1.0172    0.0000 C   0  0
    0.3483   -1.0552    0.0000 C   0  0
    1.0690    0.1862    0.0000 S   0  0
   -1.0828   -1.0552    0.0000 C   0  0
   -1.0793    1.4345    0.0000 O   0  0
    0.3517    1.4310    0.0000 O   0  5
   -0.3621   -1.4724    0.0000 C   0  0
    2.2172   -0.2276    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  7 10  1  0
M  CHG  2   9  -1  11   1
M  END
> <Source_Id>
C08171
D00971

> <Synonyms>
Sodium thiosalicylate
 2-Mercapto-benzoic acid, monosodium salt
Sodium thiosalicylate
 Thiosalicylic acid sodium salt
 Rexolate (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sodium thiosalicylate

> <Canonical_Smiles>
[Na+].[O-]C(=O)c1ccccc1S

> <MMDid>
5241

> <Molecular_Formula>
C7H5NaO2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.990796

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   21.6356  -16.2048    0.0000 C   0  0
   21.6356  -17.5685    0.0000 C   0  0
   22.8165  -18.2503    0.0000 C   0  0
   23.9976  -17.5685    0.0000 C   0  0
   23.9976  -16.2048    0.0000 C   0  0  2  0  0  0
   22.8165  -15.5229    0.0000 C   0  0
   25.1785  -18.2503    0.0000 C   0  0
   26.3594  -17.5685    0.0000 C   0  0
   26.3594  -16.2048    0.0000 C   0  0  2  0  0  0
   25.1785  -15.5229    0.0000 C   0  0  2  0  0  0
   27.5405  -15.5229    0.0000 C   0  0  1  0  0  0
   27.5405  -14.1593    0.0000 C   0  0  2  0  0  0
   26.3594  -13.4774    0.0000 C   0  0
   25.1785  -14.1593    0.0000 C   0  0
   29.9024  -15.5229    0.0000 C   0  0
   29.9024  -14.1593    0.0000 C   0  0
   28.7214  -13.4774    0.0000 C   0  0  2  0  0  0
   23.9976  -14.8411    0.0000 C   0  0
   27.5405  -12.7956    0.0000 C   0  0
   28.7214  -11.7729    0.0000 C   0  0
   20.4546  -18.2503    0.0000 O   0  0
   23.9995  -13.4786    0.0000 O   0  0
   29.9064  -11.0888    0.0000 C   0  0
   27.5444  -11.0933    0.0000 O   0  0
   29.9024  -12.7956    0.0000 O   0  0
   31.0728  -11.7623    0.0000 O   0  0
   32.2283  -11.0952    0.0000 C   0  0
   33.3892  -11.7656    0.0000 C   0  0
   32.2285   -9.7275    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
 12 19  1  1
 17 20  1  1
  2 21  2  0
 14 22  2  0
 20 23  1  0
 20 24  2  0
 17 25  1  6
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C08173
LMST02030120
DB01380

> <Synonyms>
Cortisone acetate
 Cortisyl
LMST02030120
Cortisone acetate

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Cortisone acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
5242

> <Molecular_Formula>
C23H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.20424

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   23.2352  -17.2420    0.0000 C   0  0
   23.2352  -18.5987    0.0000 C   0  0
   24.4101  -19.2771    0.0000 C   0  0
   25.5850  -18.5987    0.0000 C   0  0
   25.5850  -17.2420    0.0000 C   0  0  2  0  0  0
   24.4101  -16.5637    0.0000 C   0  0
   26.7600  -19.2771    0.0000 C   0  0
   27.9348  -18.5987    0.0000 C   0  0
   27.9348  -17.2420    0.0000 C   0  0  2  0  0  0
   26.7600  -16.5637    0.0000 C   0  0  2  0  0  0
   29.1098  -16.5637    0.0000 C   0  0  1  0  0  0
   29.1098  -15.2070    0.0000 C   0  0  2  0  0  0
   27.9348  -14.5287    0.0000 C   0  0
   26.7600  -15.2070    0.0000 C   0  0  2  0  0  0
   31.4596  -16.5637    0.0000 C   0  0
   31.4596  -15.2070    0.0000 C   0  0  2  0  0  0
   30.2847  -14.5287    0.0000 C   0  0  2  0  0  0
   25.5850  -15.8853    0.0000 C   0  0
   25.5870  -14.5299    0.0000 O   0  0
   29.1098  -13.8504    0.0000 C   0  0
   32.6220  -14.5358    0.0000 C   0  0
   30.2847  -12.8329    0.0000 C   0  0
   26.7600  -17.9203    0.0000 F   0  0
   31.4596  -13.6410    0.0000 O   0  0
   22.0604  -19.2771    0.0000 O   0  0
   31.4636  -12.1523    0.0000 O   0  0
   29.1137  -12.1568    0.0000 C   0  0
   27.9572  -12.8247    0.0000 O   0  0
   26.7620  -12.1344    0.0000 C   0  0
   25.5400  -12.8400    0.0000 C   0  0
   26.7628  -10.7061    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
 14 19  1  1
 12 20  1  1
 16 21  1  6
 17 22  1  1
 10 23  1  6
 17 24  1  6
  2 25  2  0
 22 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source_Id>
C08174

> <Synonyms>
Dexamethasone acetate anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dexamethasone acetate anhydrous

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
5243

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   25.0692  -18.3634    0.0000 C   0  0  1  0  0  0
   25.0869  -19.7272    0.0000 C   0  0  2  0  0  0
   26.2508  -17.6697    0.0000 C   0  0  2  0  0  0
   23.9112  -17.6875    0.0000 C   0  0
   25.0097  -17.0467    0.0000 C   0  0
   23.9289  -20.4151    0.0000 C   0  0  1  0  0  0
   27.4559  -19.7741    0.0000 C   0  0
   27.4441  -18.3399    0.0000 C   0  0
   26.2390  -16.3002    0.0000 C   0  0
   27.6028  -17.3819    0.0000 O   0  0
   22.7178  -18.3811    0.0000 C   0  0  1  0  0  0
   22.7239  -19.7390    0.0000 C   0  0  2  0  0  0
   23.9289  -21.7789    0.0000 C   0  0
   27.4853  -15.6418    0.0000 C   0  0
   25.0104  -15.5888    0.0000 O   0  0
   21.4952  -17.6758    0.0000 O   0  0
   21.5658  -20.4209    0.0000 C   0  0  2  0  0  0
   22.7474  -22.4666    0.0000 C   0  0
   28.6963  -16.3884    0.0000 O   0  0
   21.5776  -21.7907    0.0000 C   0  0
   20.3783  -19.7508    0.0000 C   0  0
   21.4885  -19.1160    0.0000 C   0  0
   29.9074  -15.6887    0.0000 C   0  0
   20.3900  -22.4843    0.0000 C   0  0
   19.1909  -20.4326    0.0000 C   0  0
   31.1243  -16.3884    0.0000 C   0  0
   29.8956  -14.2662    0.0000 O   0  0
   19.1732  -21.8728    0.0000 C   0  0
   32.3409  -15.6887    0.0000 C   0  0
   17.9798  -22.5136    0.0000 O   0  0
   33.5464  -16.3876    0.0000 C   0  0
   33.9830  -17.7179    0.0000 C   0  0
   34.6741  -15.5733    0.0000 C   0  0
   35.3777  -17.7077    0.0000 C   0  0
   35.8068  -16.3838    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
 12  6  1  1
  6 13  1  6
  9 14  1  0
  9 15  2  0
 11 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  1
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
  7  8  1  0
 11 12  1  0
 18 20  1  0
 25 28  1  0
 34 35  1  0
M  END
> <Source_Id>
C08176
LMST02030121

> <Synonyms>
Hydrocortisone cypionate
LMST02030121

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydrocortisone cypionate

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC5CCCC5)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
5244

> <Molecular_Formula>
C29H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.29814

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   20.8789  -16.1589    0.0000 C   0  0  1  0  0  0
   20.8963  -17.5050    0.0000 C   0  0  2  0  0  0
   22.0384  -15.4713    0.0000 C   0  0  2  0  0  0
   19.7307  -15.4889    0.0000 C   0  0
   20.8785  -14.8536    0.0000 C   0  0
   19.7424  -18.1867    0.0000 C   0  0  1  0  0  0
   23.1689  -17.5573    0.0000 C   0  0
   23.2214  -16.1356    0.0000 C   0  0
   22.1024  -13.8925    0.0000 C   0  0
   23.3903  -15.0400    0.0000 O   0  0
   18.5479  -16.1705    0.0000 C   0  0  1  0  0  0
   18.5539  -17.5167    0.0000 C   0  0  2  0  0  0
   19.7424  -19.5328    0.0000 C   0  0
   23.3378  -13.2399    0.0000 C   0  0
   20.8905  -13.1932    0.0000 O   0  0
   17.3243  -15.4772    0.0000 O   0  0
   17.4059  -18.1926    0.0000 C   0  0  2  0  0  0
   18.5712  -20.2204    0.0000 C   0  0
   24.5324  -13.9915    0.0000 O   0  0
   17.4176  -19.5445    0.0000 C   0  0
   16.2230  -17.5283    0.0000 C   0  0
   17.3938  -16.9048    0.0000 C   0  0
   25.7444  -13.2923    0.0000 C   0  0
   16.2346  -20.2378    0.0000 C   0  0
   15.0517  -18.2043    0.0000 C   0  0
   26.9506  -13.9915    0.0000 C   0  0
   25.7327  -11.8821    0.0000 O   0  0
   15.0284  -19.6319    0.0000 C   0  0
   28.1568  -13.2923    0.0000 C   0  0
   13.8455  -20.2670    0.0000 O   0  0
   29.3514  -13.9915    0.0000 C   0  0
   29.3454  -15.3724    0.0000 O   0  0
   30.5109  -13.2399    0.0000 O   0  5
   33.3079  -13.5542    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
 12  6  1  1
  6 13  1  6
  9 14  1  0
  9 15  2  0
 11 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  1
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
  7  8  1  0
 11 12  1  0
 18 20  1  0
 25 28  1  0
M  CHG  2  33  -1  34   1
M  END
> <Source_Id>
C08178

> <Synonyms>
Hydrocortisone sodium succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydrocortisone sodium succinate

> <Canonical_Smiles>
[Na+].C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
5245

> <Molecular_Formula>
C25H33NaO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.207315

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.6700  -18.6900    0.0000 C   0  0
   26.6700  -20.0900    0.0000 C   0  0
   27.8600  -20.7900    0.0000 C   0  0
   29.1200  -20.0900    0.0000 C   0  0
   29.1200  -18.6900    0.0000 C   0  0  2  0  0  0
   27.8600  -17.9900    0.0000 C   0  0
   30.3100  -20.7900    0.0000 C   0  0  2  0  0  0
   31.5000  -20.0900    0.0000 C   0  0
   31.5000  -18.6900    0.0000 C   0  0  2  0  0  0
   30.3100  -17.9900    0.0000 C   0  0  2  0  0  0
   32.7600  -17.9900    0.0000 C   0  0  1  0  0  0
   32.7600  -16.5900    0.0000 C   0  0  2  0  0  0
   31.5000  -15.8900    0.0000 C   0  0
   30.3100  -16.5900    0.0000 C   0  0  2  0  0  0
   35.1400  -17.9900    0.0000 C   0  0
   35.1400  -16.5900    0.0000 C   0  0
   33.9500  -15.8900    0.0000 C   0  0  2  0  0  0
   25.4800  -20.7900    0.0000 O   0  0
   29.1200  -17.2900    0.0000 C   0  0
   29.1200  -15.8900    0.0000 O   0  0
   32.7600  -15.1900    0.0000 C   0  0
   33.9500  -14.2100    0.0000 C   0  0
   30.3100  -22.1900    0.0000 C   0  0
   35.1400  -15.1900    0.0000 O   0  0
   35.1400  -13.5100    0.0000 C   0  0
   32.7600  -13.5100    0.0000 O   0  0
   36.3300  -14.2100    0.0000 O   0  0
   37.5200  -13.5100    0.0000 C   0  0
   38.7100  -14.2100    0.0000 C   0  0
   37.5200  -12.1100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
  7 23  1  6
 17 24  1  6
 22 25  1  0
 22 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C08179

> <Synonyms>
Methylprednisolone acetate
 6alpha-Methylprednisolone 21-acetate
 11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate
 M-Predrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylprednisolone acetate

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
5246

> <Molecular_Formula>
C24H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.21989

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.6700  -19.4600    0.0000 C   0  0
   26.6700  -20.8600    0.0000 C   0  0
   27.8600  -21.5600    0.0000 C   0  0
   29.1200  -20.8600    0.0000 C   0  0
   29.1200  -19.4600    0.0000 C   0  0  2  0  0  0
   27.8600  -18.7600    0.0000 C   0  0
   30.3100  -21.5600    0.0000 C   0  0
   31.5000  -20.8600    0.0000 C   0  0
   31.5000  -19.4600    0.0000 C   0  0  2  0  0  0
   30.3100  -18.7600    0.0000 C   0  0  2  0  0  0
   32.7600  -18.7600    0.0000 C   0  0  1  0  0  0
   32.7600  -17.3600    0.0000 C   0  0  2  0  0  0
   31.5000  -16.6600    0.0000 C   0  0
   30.3100  -17.3600    0.0000 C   0  0  2  0  0  0
   35.1400  -18.7600    0.0000 C   0  0
   35.1400  -17.3600    0.0000 C   0  0
   33.9500  -16.6600    0.0000 C   0  0  2  0  0  0
   25.4800  -21.5600    0.0000 O   0  0
   29.1200  -18.0600    0.0000 C   0  0
   29.1200  -16.6600    0.0000 O   0  0
   32.7600  -15.9600    0.0000 C   0  0
   33.9500  -14.9100    0.0000 C   0  0
   35.1400  -15.9600    0.0000 O   0  0
   35.1400  -14.2100    0.0000 C   0  0
   32.7600  -14.2100    0.0000 O   0  0
   36.3300  -14.9100    0.0000 O   0  0
   37.5200  -14.2100    0.0000 C   0  0
   38.7100  -14.9100    0.0000 C   0  0
   37.5200  -12.8100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 17 23  1  6
 22 24  1  0
 22 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C08180

> <Synonyms>
Prednisolone acetate
 Prednisolone 21-acetate
 Pricortin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prednisolone acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
5247

> <Molecular_Formula>
C23H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.20424

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   16.4939  -20.5202    0.0000 C   0  0
   16.4939  -21.8810    0.0000 C   0  0
   17.6723  -22.5614    0.0000 C   0  0
   18.8508  -21.8810    0.0000 C   0  0
   18.8508  -20.5202    0.0000 C   0  0  2  0  0  0
   17.6723  -19.8397    0.0000 C   0  0
   20.0293  -22.5614    0.0000 C   0  0
   21.2078  -21.8810    0.0000 C   0  0
   21.2078  -20.5202    0.0000 C   0  0  2  0  0  0
   20.0293  -19.8397    0.0000 C   0  0  2  0  0  0
   22.3864  -19.8397    0.0000 C   0  0  1  0  0  0
   22.3864  -18.4789    0.0000 C   0  0  2  0  0  0
   21.2078  -17.7985    0.0000 C   0  0
   20.0293  -18.4789    0.0000 C   0  0  2  0  0  0
   24.7433  -19.8397    0.0000 C   0  0
   24.7433  -18.4789    0.0000 C   0  0
   23.5649  -17.7985    0.0000 C   0  0  2  0  0  0
   15.3154  -22.5614    0.0000 O   0  0
   18.8508  -19.1593    0.0000 C   0  0
   18.8528  -17.7997    0.0000 O   0  0
   22.3864  -17.1181    0.0000 C   0  0
   23.5649  -16.0938    0.0000 C   0  0
   24.7433  -17.1181    0.0000 O   0  0
   24.7473  -15.4112    0.0000 C   0  0
   22.3903  -15.4156    0.0000 O   0  0
   25.9113  -16.0833    0.0000 O   0  0
   27.1448  -15.3708    0.0000 C   0  0
   28.3553  -16.0693    0.0000 C   0  0
   27.1443  -13.9924    0.0000 O   0  0
   29.5320  -15.3896    0.0000 C   0  0
   30.7261  -16.0789    0.0000 C   0  0
   29.5317  -13.9926    0.0000 C   0  0
   29.5320  -16.7874    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 17 23  1  6
 22 24  1  0
 22 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source_Id>
C08182

> <Synonyms>
Prednisolone tebutate
 Prednisolone butyl acetete

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prednisolone tebutate

> <Canonical_Smiles>
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
5248

> <Molecular_Formula>
C27H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.26684

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   20.2436  -19.6422    0.0000 C   0  0
   20.2436  -21.0141    0.0000 C   0  0
   21.4315  -21.7000    0.0000 C   0  0
   22.6197  -21.0141    0.0000 C   0  0
   22.6197  -19.6422    0.0000 C   0  0  2  0  0  0
   21.4315  -18.9564    0.0000 C   0  0
   23.8076  -21.7000    0.0000 C   0  0
   24.9956  -21.0141    0.0000 C   0  0
   24.9956  -19.6422    0.0000 C   0  0  2  0  0  0
   23.8076  -18.9564    0.0000 C   0  0  2  0  0  0
   26.1837  -18.9564    0.0000 C   0  0  1  0  0  0
   26.1837  -17.5846    0.0000 C   0  0  1  0  0  0
   24.9956  -16.8986    0.0000 C   0  0
   23.8076  -17.5846    0.0000 C   0  0  2  0  0  0
   19.0556  -21.7000    0.0000 O   0  0
   22.6197  -18.2707    0.0000 C   0  0
   22.6216  -16.8999    0.0000 O   0  0
   26.1837  -16.2128    0.0000 C   0  0
   23.8076  -20.3282    0.0000 F   0  0
   27.4884  -19.3803    0.0000 C   0  0
   28.2948  -18.2705    0.0000 C   0  0  2  0  0  0
   27.4884  -17.1607    0.0000 C   0  0  2  0  0  0
   27.3717  -14.9095    0.0000 C   0  0
   28.5637  -14.2214    0.0000 O   0  0
   26.1876  -14.2259    0.0000 C   0  0
   29.5996  -17.8465    0.0000 O   0  0
   29.5996  -16.4746    0.0000 C   0  0
   28.2948  -16.0508    0.0000 O   0  0
   24.9618  -14.9340    0.0000 O   0  0
   30.8391  -17.1903    0.0000 C   0  0
   30.3153  -15.2351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  2 15  2  0
  5 16  1  1
 14 17  1  1
 12 18  1  1
 10 19  1  6
 11 20  1  1
 20 21  1  0
 21 22  1  0
 12 22  1  0
 23 24  2  0
 23 25  1  0
 22 23  1  1
 26 27  1  0
 27 28  1  0
 22 28  1  6
 21 26  1  6
 25 29  1  0
 27 30  1  0
 27 31  1  0
M  END
> <Source_Id>
C08183

> <Synonyms>
Triamcinolone acetonide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triamcinolone acetonide

> <Canonical_Smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
5249

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   19.6823  -20.3362    0.0000 C   0  0
   19.6823  -21.7074    0.0000 C   0  0
   20.8696  -22.3929    0.0000 C   0  0
   22.0572  -21.7074    0.0000 C   0  0
   22.0572  -20.3362    0.0000 C   0  0  2  0  0  0
   20.8696  -19.6506    0.0000 C   0  0
   23.2445  -22.3929    0.0000 C   0  0
   24.4319  -21.7074    0.0000 C   0  0
   24.4319  -20.3362    0.0000 C   0  0  2  0  0  0
   23.2445  -19.6506    0.0000 C   0  0  2  0  0  0
   25.6194  -19.6506    0.0000 C   0  0  1  0  0  0
   25.6194  -18.2796    0.0000 C   0  0  1  0  0  0
   24.4319  -17.5939    0.0000 C   0  0
   23.2445  -18.2796    0.0000 C   0  0  2  0  0  0
   18.4950  -22.3929    0.0000 O   0  0
   22.0572  -18.9653    0.0000 C   0  0
   22.0591  -17.5952    0.0000 O   0  0
   25.6194  -16.9084    0.0000 C   0  0
   23.2445  -21.0219    0.0000 F   0  0
   26.9235  -20.0743    0.0000 C   0  0
   27.7296  -18.9651    0.0000 C   0  0  2  0  0  0
   26.9235  -17.8559    0.0000 C   0  0  2  0  0  0
   26.8068  -15.6058    0.0000 C   0  0
   27.9982  -14.9180    0.0000 O   0  0
   25.6233  -14.9225    0.0000 C   0  0
   29.0336  -18.5414    0.0000 O   0  0
   27.7296  -16.7465    0.0000 O   0  0
   24.3981  -15.6303    0.0000 O   0  0
   23.1915  -14.9338    0.0000 C   0  0
   23.1918  -13.5045    0.0000 O   0  0
   30.2453  -19.2410    0.0000 C   0  0
   31.4571  -18.5414    0.0000 C   0  0
   30.2454  -20.6425    0.0000 O   0  0
   21.9729  -15.6375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  2 15  2  0
  5 16  1  1
 14 17  1  1
 12 18  1  1
 10 19  1  6
 11 20  1  1
 20 21  1  0
 21 22  1  0
 12 22  1  0
 23 24  2  0
 23 25  1  0
 22 23  1  1
 22 27  1  6
 21 26  1  6
 25 28  1  0
 28 29  1  0
 29 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
M  END
> <Source_Id>
C08184

> <Synonyms>
Triamcinolone diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triamcinolone diacetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(=O)C

> <MMDid>
5250

> <Molecular_Formula>
C25H31FO8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.2002982

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
   20.2447  -20.3434    0.0000 C   0  0
   20.2447  -21.7154    0.0000 C   0  0
   21.4327  -22.4013    0.0000 C   0  0
   22.6210  -21.7154    0.0000 C   0  0
   22.6210  -20.3434    0.0000 C   0  0  2  0  0  0
   21.4327  -19.6575    0.0000 C   0  0
   23.8089  -22.4013    0.0000 C   0  0
   24.9970  -21.7154    0.0000 C   0  0
   24.9970  -20.3434    0.0000 C   0  0  2  0  0  0
   23.8089  -19.6575    0.0000 C   0  0  2  0  0  0
   26.1852  -19.6575    0.0000 C   0  0  1  0  0  0
   26.1852  -18.2857    0.0000 C   0  0  1  0  0  0
   24.9970  -17.5996    0.0000 C   0  0
   23.8089  -18.2857    0.0000 C   0  0  2  0  0  0
   19.0567  -22.4013    0.0000 O   0  0
   22.6210  -18.9718    0.0000 C   0  0
   22.6229  -17.6009    0.0000 O   0  0
   26.1852  -16.9137    0.0000 C   0  0
   23.8089  -21.0295    0.0000 F   0  0
   27.4901  -20.0814    0.0000 C   0  0
   28.2966  -18.9716    0.0000 C   0  0  2  0  0  0
   27.4901  -17.8617    0.0000 C   0  0  2  0  0  0
   27.3733  -15.6103    0.0000 C   0  0
   28.5654  -14.9221    0.0000 O   0  0
   26.1891  -14.9266    0.0000 C   0  0
   29.6014  -18.5476    0.0000 O   0  0
   29.6014  -17.1756    0.0000 C   0  0
   28.2966  -16.7517    0.0000 O   0  0
   24.9632  -15.6348    0.0000 O   0  0
   30.8410  -17.8913    0.0000 C   0  0
   30.3172  -15.9360    0.0000 C   0  0
   23.7559  -14.9379    0.0000 C   0  0
   22.5349  -15.6434    0.0000 C   0  0
   23.7562  -13.5078    0.0000 O   0  0
   21.3377  -14.9531    0.0000 C   0  0
   20.1218  -15.6561    0.0000 C   0  0
   21.3370  -13.5775    0.0000 C   0  0
   21.3377  -16.3529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  2 15  2  0
  5 16  1  1
 14 17  1  1
 12 18  1  1
 10 19  1  6
 11 20  1  1
 20 21  1  0
 21 22  1  0
 12 22  1  0
 23 24  2  0
 23 25  1  0
 22 23  1  1
 26 27  1  0
 27 28  1  0
 22 28  1  6
 21 26  1  6
 25 29  1  0
 27 30  1  0
 27 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <Source_Id>
C08185

> <Synonyms>
Triamcinolone hexacetonide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triamcinolone hexacetonide

> <Canonical_Smiles>
CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <MMDid>
5251

> <Molecular_Formula>
C30H41FO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.2836332

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   25.8445  -17.7776    0.0000 C   0  0
   25.8445  -19.1697    0.0000 C   0  0
   27.0501  -19.8658    0.0000 C   0  0
   28.2558  -19.1697    0.0000 C   0  0
   28.2558  -17.7776    0.0000 C   0  0  2  0  0  0
   27.0501  -17.0815    0.0000 C   0  0
   29.4614  -19.8658    0.0000 C   0  0
   30.6670  -19.1697    0.0000 C   0  0
   30.6670  -17.7776    0.0000 C   0  0  2  0  0  0
   29.4614  -17.0815    0.0000 C   0  0  2  0  0  0
   31.8727  -17.0815    0.0000 C   0  0  1  0  0  0
   31.8727  -15.6894    0.0000 C   0  0  2  0  0  0
   30.6670  -14.9933    0.0000 C   0  0
   29.4614  -15.6894    0.0000 C   0  0  2  0  0  0
   33.1967  -17.5117    0.0000 C   0  0
   34.0149  -16.3855    0.0000 C   0  0
   33.1967  -15.2592    0.0000 C   0  0  2  0  0  0
   24.6389  -19.8658    0.0000 O   0  0
   28.2558  -16.3855    0.0000 C   0  0
   28.2578  -14.9945    0.0000 O   0  0
   31.8727  -14.2973    0.0000 C   0  0
   33.1967  -13.5191    0.0000 C   0  0
   29.4614  -18.4737    0.0000 F   0  0
   34.5414  -14.8989    0.0000 O   0  0
   34.4162  -12.8147    0.0000 C   0  0
   32.0160  -12.8375    0.0000 O   0  0
   35.6233  -13.5112    0.0000 O   0  0
   36.7945  -12.8346    0.0000 C   0  0
   37.9842  -13.5214    0.0000 C   0  0
   36.7943  -11.4436    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 10 23  1  6
 17 24  1  6
 22 25  1  0
 22 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C08186
LMST02030122

> <Synonyms>
Fludrocortisone acetate
LMST02030122

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Fludrocortisone acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
5252

> <Molecular_Formula>
C23H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.2104682

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   16.1698  -12.6119    0.0000 C   0  0  2  0  0  0
   14.9855  -13.3060    0.0000 C   0  0
   17.3599  -13.3003    0.0000 C   0  0  2  0  0  0
   16.1698  -11.2350    0.0000 C   0  0
   14.9855  -14.6829    0.0000 C   0  0
   13.7895  -12.6176    0.0000 C   0  0
   18.5501  -12.6119    0.0000 N   0  0
   17.3658  -14.6771    0.0000 C   0  0
   17.3599  -10.5524    0.0000 C   0  0  2  0  0  0
   16.1698  -15.3656    0.0000 C   0  0
   13.7895  -15.3656    0.0000 C   0  0
   12.6052  -13.3060    0.0000 C   0  0
   18.5501  -11.2350    0.0000 C   0  0
   19.7344  -13.2944    0.0000 C   0  0
   17.3482   -9.1755    0.0000 C   0  0
   16.1698  -16.7424    0.0000 C   0  0
   13.7895  -16.7424    0.0000 N   0  0
   12.5993  -14.6829    0.0000 C   0  0
   20.9245  -12.6059    0.0000 C   0  0
   18.5384   -8.4871    0.0000 N   0  0
   16.1581   -8.4871    0.0000 O   0  0
   22.1088  -13.2886    0.0000 C   0  0
   18.5325   -7.1104    0.0000 C   0  0
   19.7227   -9.1698    0.0000 C   0  0
   19.7168   -6.4277    0.0000 N   0  0
   17.3365   -6.4277    0.0000 O   0  0
   20.9187   -8.4813    0.0000 C   0  0
   20.9070   -7.1045    0.0000 C   0  0
   22.1030   -9.1640    0.0000 C   0  0
   22.0913   -6.4220    0.0000 C   0  0
   23.2931   -8.4756    0.0000 N   0  0
   24.4774   -9.1581    0.0000 C   0  0
   23.9698   -7.2796    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  9 15  1  1
 10 16  2  0
 11 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 19 22  2  0
 20 23  1  0
 20 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
  8 10  1  0
  9 13  1  0
 12 18  1  0
 16 17  1  0
M  END
> <Source_Id>
C08187
DB00248

> <Synonyms>
Cabergoline
Cabergoline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cabergoline

> <Canonical_Smiles>
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1

> <MMDid>
5253

> <Molecular_Formula>
C26H37N5O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.294725

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.7172    0.4759    0.0000 C   0  0  1  0  0  0
    0.0034    0.8931    0.0000 O   0  0
   -0.7172   -0.3517    0.0000 C   0  0  2  0  0  0
   -1.4379    0.8931    0.0000 C   0  0
    0.7172    0.4759    0.0000 C   0  0  1  0  0  0
    0.0034   -0.7655    0.0000 C   0  0  1  0  0  0
   -1.4379   -0.7655    0.0000 O   0  0
   -2.1552    0.4793    0.0000 O   0  0
    0.7172   -0.3517    0.0000 C   0  0  1  0  0  0
    1.4379    0.8931    0.0000 S   0  0
    0.0034   -1.5931    0.0000 O   0  0
    1.4379   -0.7655    0.0000 O   0  0
    2.1517    0.4759    0.0000 Au  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  1
  9 12  1  6
 10 13  1  0
  6  9  1  0
M  END
> <Source_Id>
C08193

> <Synonyms>
Aurothioglucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aurothioglucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5254

> <Molecular_Formula>
C6H11AuO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.999273

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   28.7905  -19.0282    0.0000 C   0  0
   28.7554  -20.4227    0.0000 C   0  0
   29.9972  -18.3199    0.0000 C   0  0
   27.5719  -18.3257    0.0000 O   0  0
   29.9972  -21.1264    0.0000 C   0  0
   31.2100  -19.0223    0.0000 C   0  0
   26.3593  -19.0282    0.0000 C   0  0
   31.2100  -20.4227    0.0000 C   0  0
   25.1408  -18.3257    0.0000 C   0  0
   32.4283  -21.1264    0.0000 Cl  0  0
   23.9269  -19.0282    0.0000 O   0  0
   25.1408  -16.9256    0.0000 O   0  0
   22.7144  -18.3257    0.0000 C   0  0
   21.4958  -19.0282    0.0000 C   0  0
   20.2831  -18.3257    0.0000 N   0  0
   19.0705  -19.0282    0.0000 C   0  0
   20.2831  -16.9256    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  6  8  1  0
M  END
> <Source_Id>
C08195
D00993

> <Synonyms>
Meclofenoxate
Meclofenoxate (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Meclofenoxate

> <Canonical_Smiles>
CN(C)CCOC(=O)COc1ccc(Cl)cc1

> <MMDid>
5255

> <Molecular_Formula>
C12H16ClNO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.08187171

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   23.6886  -16.9984    0.0000 C   0  0
   24.9088  -16.2918    0.0000 C   0  0
   23.6943  -18.4055    0.0000 C   0  0
   22.4740  -16.2978    0.0000 O   0  0
   26.1232  -16.9984    0.0000 C   0  0
   24.9088  -19.1061    0.0000 C   0  0
   21.2597  -17.0042    0.0000 C   0  0
   26.1232  -18.3997    0.0000 C   0  0
   27.3435  -16.2918    0.0000 N   0  3
   20.0394  -16.3035    0.0000 N   0  0
   21.2597  -18.4114    0.0000 O   0  0
   28.5228  -15.5096    0.0000 C   0  0
   26.6779  -15.2294    0.0000 C   0  0
   28.1667  -17.5004    0.0000 C   0  0
   18.8308  -17.0101    0.0000 C   0  0
   20.0394  -14.8965    0.0000 C   0  0
   31.2903  -17.3137    0.0000 Br  0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
  6  8  1  0
M  CHG  2   9   1  17  -1
M  END
> <Source_Id>
C08197
D00995

> <Synonyms>
Neostigmine bromide
 Neo proserine
Neostigmine bromide (JAN/USP/INN)
 Vagostigmin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Neostigmine bromide

> <Canonical_Smiles>
[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C

> <MMDid>
5256

> <Molecular_Formula>
C12H19BrN2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.0629906

$$$$

  SciTegic01210910582D

 11  9  0  0  0  0            999 V2000
   17.4483  -17.4183    0.0000 N   0  3
   18.5738  -18.0657    0.0000 C   0  0
   16.6728  -15.9663    0.0000 C   0  0
   15.9437  -17.4126    0.0000 C   0  0
   16.6728  -18.8646    0.0000 C   0  0
   19.7051  -17.4183    0.0000 C   0  0
   20.8363  -18.0657    0.0000 O   0  0
   21.9677  -17.4183    0.0000 C   0  0
   23.0874  -18.0657    0.0000 C   0  0
   21.9677  -16.1121    0.0000 O   0  0
   26.5628  -17.6982    0.0000 Cl  0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   1   1  11  -1
M  END
> <Source_Id>
C08201
D00999

> <Synonyms>
Acetylcholine chloride
Acetylcholine chloride (JP15/USP/INN)
 Miochol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acetylcholine chloride

> <Canonical_Smiles>
[Cl-].CC(=O)OCC[N+](C)(C)C

> <MMDid>
5257

> <Molecular_Formula>
C7H16ClNO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.08695671

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   30.1125  -15.3936    0.0000 C   0  0  1  0  0  0
   30.1066  -16.7611    0.0000 C   0  0  2  0  0  0
   31.2988  -14.7157    0.0000 C   0  0  2  0  0  0
   28.9262  -14.7098    0.0000 C   0  0
   30.1008  -14.1429    0.0000 C   0  0
   28.9262  -17.4506    0.0000 C   0  0
   32.4791  -16.7026    0.0000 C   0  0
   32.4851  -15.4053    0.0000 C   0  0
   31.3045  -13.3423    0.0000 C   0  0  1  0  0  0
   27.7457  -15.3936    0.0000 C   0  0
   28.9320  -18.8179    0.0000 C   0  0
   27.7457  -16.7611    0.0000 C   0  0
   32.4968  -12.6645    0.0000 C   0  0
   30.1008  -12.6353    0.0000 C   0  0
   27.7516  -19.5075    0.0000 C   0  0
   33.6831  -13.3540    0.0000 C   0  0
   26.5594  -18.8239    0.0000 C   0  0
   34.8693  -12.6761    0.0000 C   0  0  1  0  0  0
   26.5594  -17.4622    0.0000 C   0  0
   25.3731  -19.5192    0.0000 C   0  0
   36.0557  -13.3657    0.0000 C   0  0
   34.8751  -11.2795    0.0000 C   0  0
   25.3673  -16.7785    0.0000 C   0  0  2  0  0  0
   26.4951  -16.1240    0.0000 C   0  0
   24.1927  -18.8355    0.0000 C   0  0  2  0  0  0
   37.2420  -12.6821    0.0000 C   0  0
   36.0615  -14.7740    0.0000 C   0  0
   24.1868  -17.4681    0.0000 C   0  0
   25.3556  -15.3760    0.0000 O   0  0
   22.9830  -19.5309    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  9 13  1  0
  9 14  1  6
 11 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  1  0
 21 27  1  0
 23 28  1  0
 23 29  1  6
 25 30  1  1
  7  8  1  0
 10 12  1  0
 25 28  1  0
M  END
> <Source_Id>
C08211
LMST03010028

> <Synonyms>
Doxercalciferol
 1alpha-Hydroxyergocalciferol
LMST03010028

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Doxercalciferol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
5258

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   36.8202  -17.9165    0.0000 C   0  0
   35.6161  -17.2150    0.0000 O   0  0
   36.8259  -19.3077    0.0000 C   0  0
   38.0360  -17.1916    0.0000 C   0  0
   34.4235  -16.5135    0.0000 C   0  0
   38.0477  -19.9918    0.0000 C   0  0
   39.2520  -17.8756    0.0000 C   0  0
   33.2134  -17.2092    0.0000 C   0  0
   34.4235  -15.1048    0.0000 C   0  0
   39.2637  -19.2727    0.0000 C   0  0
   38.0653  -21.3829    0.0000 I   0  0
   40.4503  -17.1507    0.0000 I   0  0
   32.0093  -16.5194    0.0000 C   0  0
   33.1494  -18.6239    0.0000 I   0  0
   33.2134  -14.3975    0.0000 C   0  0
   35.6335  -14.3916    0.0000 I   0  0
   40.4854  -19.9507    0.0000 O   0  0
   32.0093  -15.1048    0.0000 C   0  0
   30.8110  -14.3916    0.0000 C   0  0
   29.6067  -15.0931    0.0000 C   0  0  1  0  0  0
   28.4142  -14.3858    0.0000 C   0  0
   29.6184  -16.5077    0.0000 N   0  0
   28.4200  -12.9712    0.0000 O   0  0
   27.2100  -15.0873    0.0000 O   0  5
   25.1317  -15.1076    0.0000 Na  0  3
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 21 23  2  0
 21 24  1  0
  7 10  1  0
 15 18  2  0
M  CHG  2  24  -1  25   1
M  END
> <Source_Id>
C08212

> <Synonyms>
Levothyroxine sodium anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levothyroxine sodium anhydrous

> <Canonical_Smiles>
[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
5259

> <Molecular_Formula>
C15H10I4NNaO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.668626

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.7264  -16.6544    0.0000 C   0  0
   20.7264  -15.2528    0.0000 C   0  0
   21.9410  -17.3610    0.0000 C   0  0
   19.5118  -17.3552    0.0000 C   0  0
   19.5175  -14.5520    0.0000 C   0  0
   21.9410  -18.7626    0.0000 C   0  0
   23.1499  -16.6427    0.0000 I   0  0
   19.5118  -18.7568    0.0000 C   0  0
   18.2912  -16.6485    0.0000 I   0  0
   19.5175  -13.1563    0.0000 C   0  0
   18.3086  -15.2528    0.0000 C   0  0
   20.7264  -19.4576    0.0000 C   0  0
   23.1499  -19.4517    0.0000 N   0  0
   18.3086  -12.4613    0.0000 O   0  0
   20.7264  -12.4613    0.0000 O   0  0
   17.0998  -14.5520    0.0000 C   0  0
   20.7206  -20.8590    0.0000 I   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
  8 12  2  0
M  END
> <Source_Id>
C08217
D01014

> <Synonyms>
Iopanoic acid
Iopanoic acid (JAN/USP/INN)
 Telepaque (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Iopanoic acid

> <Canonical_Smiles>
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O

> <MMDid>
5260

> <Molecular_Formula>
C11H12I3NO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.800208

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
   22.5297  -16.1700    0.0000 K   0  3
   23.9503  -16.1700    0.0000 I   0  5
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C08219
D01016

> <Synonyms>
Potassium iodide
Potassium iodide (JP15/USP)
 Thyroblock (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Potassium iodide

> <Canonical_Smiles>
[K+].[I-]

> <MMDid>
5261

> <Molecular_Formula>
IK

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.8681749

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   26.9278  -17.5209    0.0000 C   0  0
   25.7120  -16.8228    0.0000 C   0  0
   28.1378  -16.8228    0.0000 C   0  0
   26.9278  -18.9172    0.0000 C   0  0
   25.7120  -15.4209    0.0000 C   0  0
   24.4961  -17.5209    0.0000 C   0  0
   28.1378  -15.4209    0.0000 C   0  0
   29.3481  -17.5150    0.0000 O   0  0
   25.7176  -19.6269    0.0000 C   0  0
   26.9278  -14.7226    0.0000 C   0  0
   24.5017  -18.9229    0.0000 C   0  0
   23.2859  -16.8286    0.0000 O   0  0
   30.5521  -16.8228    0.0000 C   0  0
   31.7680  -17.5150    0.0000 C   0  0  2  0  0  0
   32.9783  -16.8171    0.0000 C   0  0
   31.7680  -18.9172    0.0000 O   0  0
   34.1942  -17.5150    0.0000 N   0  0
   35.4043  -16.8171    0.0000 C   0  0
   36.6299  -16.1101    0.0000 C   0  0
   36.1065  -18.0347    0.0000 C   0  0
   34.7074  -15.6089    0.0000 C   0  0
   40.9087  -17.0613    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
  7 10  2  0
  9 11  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C08228

> <Synonyms>
Levobunolol hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levobunolol hydrochloride

> <Canonical_Smiles>
Cl.CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12

> <MMDid>
5262

> <Molecular_Formula>
C17H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.16012171

$$$$

  SciTegic01210910582D

 92 99  0  0  0  0            999 V2000
   -0.8793    0.8621    0.0000 C   0  0
   -0.8793    1.9000    0.0000 C   0  0  1  0  0  0
   -1.1345    0.3586    0.0000 C   0  0  1  0  0  0
   -0.3241    0.7793    0.0000 N   0  0
   -1.1345    2.4138    0.0000 C   0  0  2  0  0  0
   -0.3172    1.9897    0.0000 N   0  0
   -1.4310    1.7552    0.0000 C   0  0
   -0.7276   -0.0414    0.0000 C   0  0  2  0  0  0
   -1.7552    0.3621    0.0000 C   0  0
   -0.2276    0.2241    0.0000 C   0  0
    0.1931    1.4276    0.0000 Co  0  0
   -0.7276    2.8103    0.0000 C   0  0  1  0  0  0
   -1.7000    2.4241    0.0000 C   0  0
   -1.2828    2.9621    0.0000 C   0  0
   -0.2207    2.5448    0.0000 C   0  0
   -0.7310   -0.6069    0.0000 C   0  0
   -0.1897   -0.1828    0.0000 C   0  0
   -1.9552   -0.1690    0.0000 C   0  0
    0.2897    0.0207    0.0000 C   0  0
   -0.2138    3.1621    0.0000 O   0  0
   -0.7207    3.3759    0.0000 C   0  0
   -1.9828    2.9035    0.0000 C   0  0
    0.2897    2.7414    0.0000 C   0  0
   -1.2310   -0.8966    0.0000 C   0  0
   -2.5103   -0.2586    0.0000 N   0  0
   -1.6000   -0.6034    0.0000 O   0  0
    0.8000    0.2414    0.0000 C   0  0
    0.2862   -0.5448    0.0000 C   0  0
   -1.2069    3.6655    0.0000 C   0  0
   -2.5414    2.9103    0.0000 N   0  0
   -1.6897    3.3966    0.0000 O   0  0
    0.7966    2.5310    0.0000 C   0  0
    0.2862    3.3138    0.0000 C   0  0
   -1.2345   -1.4586    0.0000 C   0  0
    1.2931   -0.0276    0.0000 C   0  0  2  0  0  0
    0.9000    0.7897    0.0000 N   0  0
   -1.1966    4.2172    0.0000 C   0  0
    1.2897    2.8069    0.0000 C   0  0  2  0  0  0
    0.9103    1.9690    0.0000 N   0  0
   -1.7207   -1.7414    0.0000 N   0  0
   -0.7448   -1.7517    0.0000 O   0  0
    1.7103    0.3586    0.0000 C   0  0
    1.3517   -0.6000    0.0000 C   0  0
    1.4690    0.8621    0.0000 C   0  0
   -1.6862    4.5103    0.0000 N   0  0
   -0.7069    4.4966    0.0000 O   0  0
    1.7069    2.4379    0.0000 C   0  0  1  0  0  0
    1.2862    3.3862    0.0000 C   0  0
    0.7379    2.9552    0.0000 C   0  0
    1.4828    1.9207    0.0000 C   0  0
   -1.7207   -2.3241    0.0000 C   0  0
    2.2552    0.5069    0.0000 C   0  0
    1.9207   -0.1793    0.0000 C   0  0
    1.8690   -0.8276    0.0000 C   0  0
    1.6897    1.3931    0.0000 C   0  0
    2.2724    2.4448    0.0000 C   0  0
    1.7759    3.6793    0.0000 C   0  0
   -2.2345   -2.6207    0.0000 C   0  0  1  0  0  0
    1.9207   -1.3897    0.0000 C   0  0
    2.5586    2.9345    0.0000 C   0  0
    1.7690    4.2310    0.0000 N   0  0
    2.2655    3.3862    0.0000 O   0  0
   -2.2345   -3.2138    0.0000 O   0  0
   -2.7448   -2.3276    0.0000 C   0  0
    1.4586   -1.7172    0.0000 N   0  0
    2.4448   -1.6310    0.0000 O   0  0
    3.1207    2.9379    0.0000 C   0  0
   -2.7552   -3.5138    0.0000 P   0  0
    3.4034    3.4276    0.0000 N   0  0
    3.4138    2.4448    0.0000 O   0  0
   -2.1310   -3.7897    0.0000 O   0  0
   -3.1759   -3.9345    0.0000 O   0  0
   -3.2759   -3.2138    0.0000 O   0  5
   -1.8035   -4.2448    0.0000 C   0  0  2  0  0  0
   -1.9828   -4.7724    0.0000 C   0  0  2  0  0  0
   -1.2448   -4.2483    0.0000 C   0  0  2  0  0  0
   -1.5621   -5.0586    0.0000 O   0  0
   -2.6000   -4.9759    0.0000 C   0  0
   -1.0759   -4.7793    0.0000 C   0  0  2  0  0  0
   -0.9138   -3.8034    0.0000 O   0  0
   -2.7276   -5.6172    0.0000 O   0  0
    0.9000   -3.3690    0.0000 N   0  0
    1.4276   -3.2000    0.0000 C   0  0
    0.5690   -2.9241    0.0000 C   0  0
    1.4276   -2.6414    0.0000 C   0  0
    1.9103   -3.4724    0.0000 C   0  0
    0.9000   -2.4690    0.0000 N   0  0
    1.9103   -2.3621    0.0000 C   0  0
    2.3931   -3.2000    0.0000 C   0  0
    2.3931   -2.6414    0.0000 C   0  0
    2.8759   -3.4724    0.0000 C   0  0
    2.8759   -2.3621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  1
  5 14  1  6
  6 15  2  0
  8 16  1  6
  8 17  1  1
  9 18  1  0
 10 19  2  0
 11 20  1  0
 12 21  1  6
 13 22  1  0
 15 23  1  0
 16 24  1  0
 18 25  1  0
 18 26  2  0
 19 27  1  0
 19 28  1  0
 21 29  1  0
 22 30  1  0
 22 31  2  0
 23 32  2  0
 23 33  1  0
 24 34  1  0
 27 35  1  0
 27 36  2  0
 29 37  1  0
 32 38  1  0
 32 39  1  0
 34 40  1  0
 34 41  2  0
 35 42  1  0
 35 43  1  6
 36 44  1  0
 37 45  1  0
 37 46  2  0
 38 47  1  0
 38 48  1  1
 38 49  1  6
 39 50  2  0
 40 51  1  0
 42 52  1  0
 42 53  1  0
 43 54  1  0
 44 55  2  0
 47 56  1  6
 48 57  1  0
 51 58  1  0
 54 59  1  0
 56 60  1  0
 57 61  1  0
 57 62  2  0
 58 63  1  0
 58 64  1  1
 59 65  1  0
 59 66  2  0
 60 67  1  0
 63 68  1  0
 67 69  1  0
 67 70  2  0
 68 71  1  0
 68 72  2  0
 68 73  1  0
 74 71  1  1
 74 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  6
 76 79  1  0
 76 80  1  1
 78 81  1  0
 79 82  1  1
 82 83  1  0
 82 84  1  0
 83 85  2  0
 83 86  1  0
 84 87  2  0
 85 88  1  0
 86 89  2  0
 88 90  2  0
 89 91  1  0
 90 92  1  0
  8 10  1  0
 12 15  1  0
 42 44  1  0
 47 50  1  0
 50 55  1  0
 77 79  1  0
 85 87  1  0
 89 90  1  0
M  CHG  1  73  -1
M  END
> <Source_Id>
C08230

> <Synonyms>
Hydroxocobalamin
 Vitamin B12a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxocobalamin

> <Canonical_Smiles>
C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co]O)/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)([O-])
O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
5263

> <Molecular_Formula>
C62H89CoN13O15P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1345.5665252

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   25.7055  -17.1395    0.0000 C   0  0
   25.6998  -18.9819    0.0000 C   0  0
   27.4625  -17.1395    0.0000 P   0  0
   24.0796  -17.1395    0.0000 P   0  0
   25.7112  -15.8502    0.0000 O   0  0
   26.3730  -20.1628    0.0000 C   0  0
   27.4567  -18.4287    0.0000 O   0  0
   28.7517  -17.1395    0.0000 O   0  0
   27.4567  -15.8502    0.0000 O   0  0
   24.0740  -18.4287    0.0000 O   0  0
   22.7904  -17.1337    0.0000 O   0  0
   24.0740  -15.8502    0.0000 O   0  0
   27.5594  -19.4782    0.0000 C   0  0
   26.3730  -21.5262    0.0000 C   0  0
   28.7403  -20.1628    0.0000 C   0  0
   27.5594  -22.2050    0.0000 N   0  0
   28.7403  -21.5262    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  4 12  2  0
  6 13  2  0
  6 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
C08233
RISEDRONATE
DB00884
DB02782

> <Synonyms>
Risedronic acid
 Risedronate
risedronate
Risedronate
1-Hydroxy-2-(3-Pyridinyl)Ethylidene Bis-Phosphonic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Risedronic acid

> <Canonical_Smiles>
OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
5264

> <Molecular_Formula>
C7H11NO7P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.001078

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.1966   -0.5655    0.0000 C   0  0  2  0  0  0
   -0.5241   -0.1517    0.0000 C   0  0  1  0  0  0
    0.9138   -0.1517    0.0000 C   0  0
    0.1966   -1.3897    0.0000 O   0  0
   -0.5241    0.6759    0.0000 C   0  0  2  0  0  0
   -1.2414   -0.5655    0.0000 O   0  0
    0.9138    0.6759    0.0000 C   0  0  1  0  0  0
   -0.5172   -1.8035    0.0000 C   0  0
    0.1966    1.0931    0.0000 O   0  0
   -1.2414    1.0931    0.0000 C   0  0
    1.6276    1.0862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  7  9  1  0
M  END
> <Source_Id>
C08234

> <Synonyms>
beta-Cymaropyranose
 D-Cymarose
 Cymarose
 2,6-Dideoxy-3-O-methyl-D-ribo-hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Cymaropyranose

> <Canonical_Smiles>
CO[C@H]1C[C@H](O)O[C@H](C)[C@H]1O

> <MMDid>
5265

> <Molecular_Formula>
C7H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.08921

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0621   -0.5172    0.0000 C   0  0  1  0  0  0
   -0.6552   -0.1034    0.0000 C   0  0  2  0  0  0
    0.7724   -0.1034    0.0000 C   0  0  2  0  0  0
    0.0621   -1.3379    0.0000 O   0  0
   -0.6552    0.7207    0.0000 C   0  0  2  0  0  0
   -1.3724   -0.5172    0.0000 O   0  0
    0.7724    0.7207    0.0000 C   0  0  1  0  0  0
    1.4862   -0.5172    0.0000 O   0  0
   -0.6517   -1.7552    0.0000 C   0  0
    0.0621    1.1345    0.0000 O   0  0
   -1.3724    1.1345    0.0000 C   0  0
    1.4862    1.1345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  7 10  1  0
M  END
> <Source_Id>
C08235

> <Synonyms>
beta-D-Digitalopyranose
 Digitalose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Digitalopyranose

> <Canonical_Smiles>
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O)[C@@H]1O

> <MMDid>
5266

> <Molecular_Formula>
C7H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.084125

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.5966    0.4414    0.0000 C   0  0  2  0  0  0
   -0.1034    0.8448    0.0000 O   0  0
    0.5966   -0.3690    0.0000 C   0  0  2  0  0  0
    1.2207    1.0207    0.0000 C   0  0
    1.3897    0.0069    0.0000 O   0  0
   -0.8103    0.4414    0.0000 C   0  0  1  0  0  0
   -0.1034   -0.7690    0.0000 C   0  0  2  0  0  0
    1.3000   -0.7655    0.0000 O   0  0
    2.0552    0.5828    0.0000 O   0  0
   -0.8103   -0.3690    0.0000 C   0  0  2  0  0  0
   -1.5069    0.8483    0.0000 C   0  0
   -0.1034   -1.5759    0.0000 O   0  0
   -1.5138   -0.7724    0.0000 O   0  0
   -2.2069    0.4414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  1
 10 13  1  6
 11 14  1  0
  7 10  1  0
M  END
> <Source_Id>
C08236

> <Synonyms>
alpha-D-Mannoheptulopyranose
 Mannoheptulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Mannoheptulopyranose

> <Canonical_Smiles>
OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5267

> <Molecular_Formula>
C7H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.073955

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.1966   -0.5621    0.0000 C   0  0  2  0  0  0
   -0.5207   -0.1483    0.0000 C   0  0  2  0  0  0
    0.9103   -0.1483    0.0000 C   0  0
    0.1966   -1.3862    0.0000 O   0  0
   -0.5207    0.6759    0.0000 C   0  0  1  0  0  0
   -1.2345   -0.5621    0.0000 O   0  0
    0.9103    0.6759    0.0000 C   0  0  2  0  0  0
   -0.5172   -1.8000    0.0000 C   0  0
    0.1966    1.0862    0.0000 O   0  0
   -1.2345    1.0862    0.0000 C   0  0
    1.6207    1.0862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C08237

> <Synonyms>
beta-L-Oleandropyranose
 Oleandrose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-L-Oleandropyranose

> <Canonical_Smiles>
CO[C@H]1C[C@@H](O)O[C@@H](C)[C@@H]1O

> <MMDid>
5268

> <Molecular_Formula>
C7H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.08921

$$$$

  SciTegic01210910582D

 67 72  0  0  0  0            999 V2000
    4.5724    1.2414    0.0000 C   0  0  2  0  0  0
    4.1000    0.9690    0.0000 O   0  0
    4.9379    1.5138    0.0000 O   0  0
    4.7034    0.8034    0.0000 C   0  0  2  0  0  0
    4.2448    1.5414    0.0000 C   0  0
    3.7172    0.7034    0.0000 C   0  0  1  0  0  0
    5.3103    1.2414    0.0000 C   0  0  1  0  0  0
    5.1690    0.8034    0.0000 C   0  0  1  0  0  0
    4.4448    0.4310    0.0000 O   0  0
    3.8138    1.3241    0.0000 O   0  0
    3.3138    0.9241    0.0000 O   0  0
    3.7172    0.2379    0.0000 C   0  0  1  0  0  0
    5.6690    1.4931    0.0000 C   0  0
    5.4379    0.4310    0.0000 O   0  0
    2.9172    0.7034    0.0000 C   0  0  2  0  0  0
    3.3138    0.0069    0.0000 C   0  0  2  0  0  0
    4.1103    0.0069    0.0000 O   0  0
    6.0000    1.2345    0.0000 O   0  0
    2.5172    0.9241    0.0000 C   0  0
    2.9172    0.2379    0.0000 C   0  0  2  0  0  0
    3.3138   -0.4552    0.0000 O   0  0
    2.0552    0.6621    0.0000 O   0  0
    2.5172    0.0069    0.0000 O   0  0
    1.5966    0.4069    0.0000 C   0  0  1  0  0  0
    1.1966    0.6345    0.0000 O   0  0
    1.5966   -0.0483    0.0000 C   0  0  1  0  0  0
    0.8000    0.4069    0.0000 C   0  0  2  0  0  0
    1.1966   -0.2828    0.0000 C   0  0  2  0  0  0
    1.9931   -0.2828    0.0000 O   0  0
    0.3966    0.6414    0.0000 C   0  0
    0.8000   -0.0483    0.0000 C   0  0  1  0  0  0
    1.1966   -0.7414    0.0000 O   0  0
   -0.0103    0.4069    0.0000 O   0  0
    0.3966   -0.2828    0.0000 O   0  0
   -0.4966    0.0897    0.0000 C   0  0  1  0  0  0
   -0.8897    0.3172    0.0000 O   0  0
   -0.4966   -0.3759    0.0000 C   0  0  1  0  0  0
   -1.2931    0.0897    0.0000 C   0  0  2  0  0  0
   -0.8897   -0.6069    0.0000 C   0  0  2  0  0  0
   -0.0966   -0.6069    0.0000 O   0  0
   -1.6862    0.3172    0.0000 C   0  0
   -1.2931   -0.3759    0.0000 C   0  0  1  0  0  0
   -0.8897   -1.0621    0.0000 O   0  0
   -2.1103    0.0655    0.0000 O   0  0
   -1.6862   -0.6069    0.0000 O   0  0
   -2.5621   -0.1931    0.0000 C   0  0  1  0  0  0
   -2.9621    0.0379    0.0000 O   0  0
   -2.5621   -0.6517    0.0000 C   0  0  1  0  0  0
   -3.3690   -0.1931    0.0000 C   0  0  2  0  0  0
   -2.9621   -0.8862    0.0000 C   0  0  2  0  0  0
   -2.1655   -0.8862    0.0000 O   0  0
   -3.7621    0.0379    0.0000 C   0  0
   -3.3690   -0.6517    0.0000 C   0  0  1  0  0  0
   -2.9621   -1.3483    0.0000 O   0  0
   -4.2000   -0.2414    0.0000 O   0  0
   -3.7621   -0.8862    0.0000 O   0  0
   -4.6448   -0.5000    0.0000 C   0  0  1  0  0  0
   -5.0414   -0.2690    0.0000 O   0  0
   -4.6448   -0.9586    0.0000 C   0  0  1  0  0  0
   -5.4414   -0.5000    0.0000 C   0  0  1  0  0  0
   -5.0414   -1.1862    0.0000 C   0  0  2  0  0  0
   -4.2552   -1.1862    0.0000 O   0  0
   -5.4414   -0.9586    0.0000 C   0  0  1  0  0  0
   -5.8414   -0.2690    0.0000 C   0  0
   -5.0414   -1.6517    0.0000 O   0  0
   -5.8414   -1.1862    0.0000 O   0  0
   -6.2759   -0.5000    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  1
 27 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  1
 35 33  1  6
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  1
 38 42  1  0
 39 43  1  1
 41 44  1  0
 42 45  1  1
 46 44  1  6
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  1
 49 53  1  0
 50 54  1  1
 52 55  1  0
 53 56  1  1
 57 55  1  6
 57 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 63  1  0
 60 64  1  1
 61 65  1  1
 63 66  1  1
 64 67  1  0
  7  8  1  0
 16 20  1  0
 28 31  1  0
 39 42  1  0
 50 53  1  0
 61 63  1  0
M  END
> <Source_Id>
C08238

> <Synonyms>
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1- 6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose
 Ajugose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1- 6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@
@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
5269

> <Molecular_Formula>
C36H62O31

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.327515

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    2.7241    1.3241    0.0000 C   0  0  2  0  0  0
    1.8138    0.6586    0.0000 O   0  0
    3.3759    1.7966    0.0000 O   0  0
    2.9759    0.5690    0.0000 C   0  0  2  0  0  0
    2.1034    1.9621    0.0000 C   0  0
    1.0897    0.1759    0.0000 C   0  0  1  0  0  0
    4.0207    1.3241    0.0000 C   0  0  1  0  0  0
    3.7724    0.5690    0.0000 C   0  0  1  0  0  0
    2.5103   -0.0759    0.0000 O   0  0
    1.2793    1.5069    0.0000 O   0  0
    0.4034    0.5724    0.0000 O   0  0
    1.0897   -0.6207    0.0000 C   0  0  1  0  0  0
    4.7759    1.5690    0.0000 C   0  0
    4.2448   -0.0759    0.0000 O   0  0
   -0.2828    0.1759    0.0000 C   0  0  2  0  0  0
    0.4034   -1.0207    0.0000 C   0  0  2  0  0  0
    1.7828   -1.0207    0.0000 O   0  0
    5.3690    1.0379    0.0000 O   0  0
   -1.0379    0.7552    0.0000 C   0  0
   -0.2828   -0.6207    0.0000 C   0  0  2  0  0  0
    0.4034   -1.8172    0.0000 O   0  0
   -1.9035    0.2517    0.0000 O   0  0
   -0.9793   -1.0207    0.0000 O   0  0
   -2.6000   -0.1448    0.0000 C   0  0  2  0  0  0
   -3.2897    0.2586    0.0000 O   0  0
   -2.6000   -0.9483    0.0000 C   0  0  1  0  0  0
   -3.9828   -0.1448    0.0000 C   0  0  1  0  0  0
   -3.2897   -1.3414    0.0000 C   0  0  2  0  0  0
   -1.9035   -1.3414    0.0000 O   0  0
   -3.9828   -0.9483    0.0000 C   0  0  2  0  0  0
   -4.6793    0.2586    0.0000 C   0  0
   -3.2862   -2.1379    0.0000 O   0  0
   -4.6759   -1.3448    0.0000 O   0  0
   -5.3655   -0.1379    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  6
 31 34  1  0
  7  8  1  0
 16 20  1  0
 28 30  1  0
M  END
> <Source_Id>
C08239

> <Synonyms>
beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside
 Gentianose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5270

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -0.9448    0.2931    0.0000 C   0  0  1  0  0  0
   -1.6517    0.7069    0.0000 O   0  0
   -0.2345    0.7069    0.0000 O   0  0
   -0.9448   -0.5276    0.0000 C   0  0  1  0  0  0
   -2.3655    0.2931    0.0000 C   0  0  1  0  0  0
    0.5414    1.2483    0.0000 C   0  0
   -1.6517   -0.9345    0.0000 C   0  0  2  0  0  0
   -0.2345   -0.9345    0.0000 O   0  0
   -2.3655   -0.5276    0.0000 C   0  0  2  0  0  0
   -3.0759    0.7069    0.0000 C   0  0
    1.2897    0.7931    0.0000 C   0  0  2  0  0  0
   -1.6517   -1.7552    0.0000 O   0  0
   -3.0759   -0.9345    0.0000 O   0  0
   -3.7897    0.2966    0.0000 O   0  0
    1.2897   -0.0276    0.0000 C   0  0  2  0  0  0
    2.0035    1.2034    0.0000 O   0  0
    2.0035   -0.4379    0.0000 C   0  0  1  0  0  0
    0.5793   -0.4379    0.0000 O   0  0
    2.7103    0.7931    0.0000 C   0  0  2  0  0  0
    2.7103   -0.0276    0.0000 C   0  0  2  0  0  0
    2.0035   -1.2586    0.0000 O   0  0
    3.4241    1.2034    0.0000 O   0  0
    3.4241   -0.4379    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
 17 21  1  1
 19 22  1  1
 20 23  1  6
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C08240

> <Synonyms>
Gentiobiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentiobiose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5271

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    0.2931   -0.3345    0.0000 C   0  0  1  0  0  0
   -0.3586    0.0759    0.0000 O   0  0
    1.0035    0.0724    0.0000 O   0  0
    0.2931   -1.1517    0.0000 C   0  0  1  0  0  0
   -1.1172    0.4828    0.0000 C   0  0  2  0  0  0
    1.7103   -0.3345    0.0000 C   0  0
    1.0035   -1.5586    0.0000 C   0  0  2  0  0  0
   -0.4138   -1.5586    0.0000 O   0  0
   -1.8310    0.0724    0.0000 C   0  0  1  0  0  0
   -1.1172    1.2966    0.0000 C   0  0  2  0  0  0
    1.7103   -1.1517    0.0000 C   0  0
    2.4172    0.0724    0.0000 C   0  0
    1.0000   -2.3759    0.0000 O   0  0
   -2.5345    0.4828    0.0000 C   0  0  2  0  0  0
   -1.8310   -0.7448    0.0000 O   0  0
   -1.8310    1.7069    0.0000 O   0  0
   -0.4138    1.7069    0.0000 O   0  0
    2.4138    0.8897    0.0000 O   0  0
    3.2759   -0.4655    0.0000 O   0  5
   -2.5345    1.2966    0.0000 C   0  0  1  0  0  0
   -3.2414    0.0724    0.0000 O   0  0
   -3.2414    1.7069    0.0000 C   0  0
    5.3241   -0.2552    0.0000 Na  0  3
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  6
 10 16  1  0
 10 17  1  6
 12 18  2  0
 12 19  1  0
 14 20  1  0
 14 21  1  1
 20 22  1  6
  7 11  1  0
 16 20  1  0
M  CHG  2  19  -1  23   1
M  END
> <Source_Id>
C08241

> <Synonyms>
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno- pyranosiduronate
 Lepidimoide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno- pyranosiduronate

> <Canonical_Smiles>
[Na+].C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O

> <MMDid>
5272

> <Molecular_Formula>
C12H17NaO10

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.071945

$$$$

  SciTegic01210910582D

 45 48  0  0  0  0            999 V2000
    2.2931   -0.4448    0.0000 C   0  0  1  0  0  0
    1.3035    0.0103    0.0000 O   0  0
    2.5448   -1.2138    0.0000 O   0  0
    2.2828    0.5000    0.0000 C   0  0
    2.9483    0.0310    0.0000 C   0  0  2  0  0  0
    0.5552   -0.4690    0.0000 C   0  0  1  0  0  0
    3.3517   -1.2138    0.0000 C   0  0  1  0  0  0
    1.6276    1.1897    0.0000 O   0  0
    3.6034   -0.4448    0.0000 C   0  0  1  0  0  0
    2.9483    0.8414    0.0000 O   0  0
   -0.1379   -0.0621    0.0000 O   0  0
    0.5552   -1.2759    0.0000 C   0  0  1  0  0  0
    3.8241   -1.8690    0.0000 C   0  0
    1.6241    2.0724    0.0000 C   0  0  2  0  0  0
    4.3724   -0.1966    0.0000 O   0  0
   -0.8414   -0.4690    0.0000 C   0  0  2  0  0  0
   -0.1379   -1.6793    0.0000 C   0  0  2  0  0  0
    1.2586   -1.6793    0.0000 O   0  0
    4.6310   -1.7828    0.0000 O   0  0
    0.9241    2.4793    0.0000 C   0  0  1  0  0  0
    2.3207    2.4793    0.0000 O   0  0
   -1.5448   -0.0621    0.0000 C   0  0
   -0.8414   -1.2759    0.0000 C   0  0  2  0  0  0
   -0.1379   -2.4897    0.0000 O   0  0
    0.9241    3.2862    0.0000 C   0  0  2  0  0  0
    0.2207    2.0724    0.0000 O   0  0
    2.3207    3.2862    0.0000 C   0  0  1  0  0  0
   -2.2414   -0.4655    0.0000 O   0  0
   -1.5448   -1.6793    0.0000 O   0  0
    1.6241    3.6897    0.0000 C   0  0  2  0  0  0
    0.2207    3.6897    0.0000 C   0  0
    3.0207    3.6897    0.0000 O   0  0
   -3.0724   -1.0793    0.0000 C   0  0  1  0  0  0
    1.6241    4.5000    0.0000 O   0  0
   -0.4793    3.2862    0.0000 O   0  0
   -3.7724   -0.6759    0.0000 O   0  0
   -3.0724   -1.8862    0.0000 C   0  0  1  0  0  0
   -4.4724   -1.0793    0.0000 C   0  0  1  0  0  0
   -3.7724   -2.2897    0.0000 C   0  0  2  0  0  0
   -2.3724   -2.2897    0.0000 O   0  0
   -4.4724   -1.8862    0.0000 C   0  0  1  0  0  0
   -5.1759   -0.6724    0.0000 C   0  0
   -3.7724   -3.1000    0.0000 O   0  0
   -5.1759   -2.2897    0.0000 O   0  0
   -5.8759   -1.0793    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  6
  1  5  1  0
  6  2  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  1  0
  7 13  1  1
 14  8  1  6
  9 15  1  6
 11 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  1  1
 16 23  1  0
 17 24  1  1
 20 25  1  0
 20 26  1  6
 21 27  1  0
 22 28  1  0
 23 29  1  6
 25 30  1  0
 25 31  1  1
 27 32  1  1
 33 28  1  6
 30 34  1  1
 31 35  1  0
 33 36  1  0
 33 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  1
 42 45  1  0
  7  9  1  0
 17 23  1  0
 27 30  1  0
 39 41  1  0
M  END
> <Source_Id>
C08242

> <Synonyms>
Lychnose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lychnose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](O)[C@H](O)[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
5273

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.5034    1.8172    0.0000 C   0  0  2  0  0  0
    0.7586    1.0379    0.0000 C   0  0  1  0  0  0
   -0.2517    1.1966    0.0000 O   0  0
    1.1690    2.3000    0.0000 O   0  0
   -0.2793    2.0655    0.0000 C   0  0
    0.7759    0.1655    0.0000 O   0  0
    1.5793    1.0379    0.0000 C   0  0  1  0  0  0
   -0.9621    0.7897    0.0000 C   0  0  1  0  0  0
    1.8310    1.8172    0.0000 C   0  0  1  0  0  0
   -0.4517    2.8690    0.0000 O   0  0
    0.7690   -0.6552    0.0000 C   0  0  1  0  0  0
    2.0586    0.3690    0.0000 O   0  0
   -1.6690    1.1966    0.0000 O   0  0
   -0.9621   -0.0310    0.0000 C   0  0  1  0  0  0
    2.6138    2.0655    0.0000 C   0  0
    0.0586   -1.0621    0.0000 O   0  0
    1.4793   -1.0724    0.0000 C   0  0  1  0  0  0
   -2.3793    0.7897    0.0000 C   0  0  1  0  0  0
   -1.6690   -0.4448    0.0000 C   0  0  2  0  0  0
   -0.2517   -0.4448    0.0000 O   0  0
    3.2241    1.5172    0.0000 O   0  0
    0.0517   -1.8862    0.0000 C   0  0  1  0  0  0
    1.4759   -1.8897    0.0000 C   0  0  2  0  0  0
    2.1897   -0.6621    0.0000 O   0  0
   -2.3793   -0.0310    0.0000 C   0  0  2  0  0  0
   -3.0931    1.1966    0.0000 C   0  0
   -1.6690   -1.2655    0.0000 O   0  0
    0.7621   -2.2966    0.0000 C   0  0  2  0  0  0
   -0.6621   -2.2897    0.0000 C   0  0
    2.1828   -2.3034    0.0000 O   0  0
   -3.0931   -0.4448    0.0000 O   0  0
   -3.8069    0.7897    0.0000 O   0  0
    0.7586   -3.1172    0.0000 O   0  0
   -0.6690   -3.1103    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  6
  2  7  1  0
  8  3  1  6
  4  9  1  0
  5 10  1  0
 11  6  1  6
  7 12  1  1
  8 13  1  0
  8 14  1  0
  9 15  1  6
 11 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  0
 18 26  1  1
 19 27  1  1
 22 28  1  0
 22 29  1  1
 23 30  1  1
 25 31  1  6
 26 32  1  0
 28 33  1  6
 29 34  1  0
  7  9  1  0
 19 25  1  0
 23 28  1  0
M  END
> <Source_Id>
C08243

> <Synonyms>
Melezitose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melezitose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5274

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.6793    0.4172    0.0000 C   0  0  2  0  0  0
    0.0103    0.0207    0.0000 O   0  0
   -1.3931    0.0034    0.0000 C   0  0  2  0  0  0
   -0.6793    1.2379    0.0000 C   0  0  1  0  0  0
    0.8862   -0.4552    0.0000 C   0  0  1  0  0  0
   -2.1034    0.4172    0.0000 C   0  0  1  0  0  0
   -1.3931   -0.8172    0.0000 O   0  0
   -1.3931    1.6448    0.0000 O   0  0
    0.0310    1.6448    0.0000 O   0  0
    1.6035   -0.0448    0.0000 C   0  0  1  0  0  0
    0.8862   -1.2793    0.0000 O   0  0
   -2.1034    1.2379    0.0000 C   0  0  2  0  0  0
   -2.8138    0.0034    0.0000 O   0  0
    2.3138   -0.4552    0.0000 C   0  0  1  0  0  0
    1.6035    0.7793    0.0000 O   0  0
    1.6000   -1.6931    0.0000 C   0  0  2  0  0  0
   -2.8138    1.6448    0.0000 C   0  0
    2.3138   -1.2828    0.0000 C   0  0  2  0  0  0
    3.0276   -0.0414    0.0000 O   0  0
    1.6000   -2.5172    0.0000 C   0  0
   -3.5241    1.2379    0.0000 O   0  0
    3.0310   -1.6931    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
 10 14  1  0
 10 15  1  6
 11 16  1  0
 12 17  1  1
 14 18  1  0
 14 19  1  6
 16 20  1  6
 17 21  1  0
 18 22  1  1
  8 12  1  0
 16 18  1  0
M  END
> <Source_Id>
C08244

> <Synonyms>
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose
 Neohesperidose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5275

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    6.1898  -11.0225    0.0000 C   0  0  2  0  0  0
    5.4829  -10.6122    0.0000 C   0  0
    6.1898  -11.8363    0.0000 C   0  0  2  0  0  0
    6.9036  -10.6122    0.0000 O   0  0
    4.7794  -11.0156    0.0000 O   0  0
    6.9036  -12.2467    0.0000 C   0  0  1  0  0  0
    5.4829  -12.2467    0.0000 O   0  0
    7.6070  -11.0225    0.0000 C   0  0  3  0  0  0
    3.9277  -11.5501    0.0000 C   0  0  1  0  0  0
    7.6070  -11.8363    0.0000 C   0  0  2  0  0  0
    6.9036  -13.0639    0.0000 O   0  0
    8.3208  -10.6122    0.0000 O   0  0
    3.9277  -12.3708    0.0000 C   0  0  1  0  0  0
    3.2173  -11.1432    0.0000 O   0  0
    8.3105  -12.2467    0.0000 O   0  0
    3.2173  -12.7777    0.0000 C   0  0  2  0  0  0
    4.6311  -12.7777    0.0000 O   0  0
    2.5105  -11.5501    0.0000 C   0  0
    2.5105  -12.3708    0.0000 C   0  0  1  0  0  0
    3.2208  -13.5949    0.0000 O   0  0
    1.8036  -12.7811    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  9  5  1  1
  6 10  1  0
  6 11  1  1
  8 12  1  4
  9 13  1  0
  9 14  1  0
 10 15  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 16 19  1  0
 16 20  1  1
 19 21  1  6
  8 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C08245

> <Synonyms>
6-O-beta-D-Xylopyranosyl-D-glucose
 Primeverose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-beta-D-Xylopyranosyl-D-glucose

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
5276

> <Molecular_Formula>
C11H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10565

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    1.1379    0.8621    0.0000 C   0  0  2  0  0  0
    1.1379    0.0448    0.0000 C   0  0  1  0  0  0
    1.8517    1.2690    0.0000 O   0  0
    0.4345    1.2690    0.0000 C   0  0
    1.8517   -0.3621    0.0000 C   0  0  1  0  0  0
    0.4345   -0.3655    0.0000 O   0  0
    2.5552    0.8621    0.0000 C   0  0  2  0  0  0
   -0.3414    0.7793    0.0000 O   0  0
    2.5552    0.0448    0.0000 C   0  0  2  0  0  0
    1.8517   -1.1793    0.0000 O   0  0
    3.2621    1.2690    0.0000 O   0  0
   -1.1586    0.2379    0.0000 C   0  0  1  0  0  0
    3.2621   -0.3621    0.0000 O   0  0
   -1.1586   -0.5759    0.0000 C   0  0  1  0  0  0
   -1.8586    0.6448    0.0000 O   0  0
   -1.8586   -0.9828    0.0000 C   0  0  1  0  0  0
   -0.4483   -0.9828    0.0000 O   0  0
   -2.5621    0.2379    0.0000 C   0  0  2  0  0  0
   -2.5621   -0.5759    0.0000 C   0  0  2  0  0  0
   -1.8586   -1.7931    0.0000 O   0  0
   -3.2655    0.6448    0.0000 C   0  0
   -3.2655   -0.9828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
 12  8  1  1
  9 13  1  6
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  1  6
 18 21  1  6
 19 22  1  1
  7  9  1  0
 18 19  1  0
M  END
> <Source_Id>
C08246

> <Synonyms>
Robinobiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robinobiose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5277

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    1.1310    0.8172    0.0000 C   0  0  2  0  0  0
    1.1310   -0.0034    0.0000 C   0  0  2  0  0  0
    1.8414    1.2276    0.0000 O   0  0
    0.4172    1.2276    0.0000 C   0  0
    1.8414   -0.4138    0.0000 C   0  0  1  0  0  0
    0.4172   -0.4138    0.0000 O   0  0
    2.5517    0.8172    0.0000 C   0  0  2  0  0  0
   -0.2931    0.8207    0.0000 O   0  0
    2.5517   -0.0034    0.0000 C   0  0  2  0  0  0
    1.8448   -1.2345    0.0000 O   0  0
    3.2621    1.2276    0.0000 O   0  0
   -1.1448    0.2897    0.0000 C   0  0  1  0  0  0
    3.2621   -0.4138    0.0000 O   0  0
   -1.1448   -0.5310    0.0000 C   0  0  1  0  0  0
   -1.8517    0.7034    0.0000 O   0  0
   -1.8517   -0.9379    0.0000 C   0  0  1  0  0  0
   -0.4310   -0.9379    0.0000 O   0  0
   -2.5655    0.2897    0.0000 C   0  0  2  0  0  0
   -2.5655   -0.5310    0.0000 C   0  0  2  0  0  0
   -1.8517   -1.7621    0.0000 O   0  0
   -3.2759    0.7034    0.0000 C   0  0
   -3.2759   -0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
 12  8  1  1
  9 13  1  6
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  1  6
 18 21  1  6
 19 22  1  1
  7  9  1  0
 18 19  1  0
M  END
> <Source_Id>
C08247

> <Synonyms>
Rutinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutinose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5278

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910582D

 45 48  0  0  0  0            999 V2000
    2.3034    1.0931    0.0000 C   0  0  1  0  0  0
    1.7069    1.5345    0.0000 O   0  0
    3.0897    0.6759    0.0000 O   0  0
    2.0759    0.3931    0.0000 C   0  0  2  0  0  0
    2.9207    1.6172    0.0000 C   0  0
    1.1069    1.0931    0.0000 C   0  0  1  0  0  0
    3.8138    0.1828    0.0000 C   0  0  1  0  0  0
    1.3379    0.3931    0.0000 C   0  0  1  0  0  0
    2.5035   -0.2034    0.0000 O   0  0
    3.6862    1.3483    0.0000 O   0  0
    0.4069    1.3207    0.0000 C   0  0
    3.7862   -0.5586    0.0000 O   0  0
    4.4724    0.5345    0.0000 C   0  0  1  0  0  0
    0.9034   -0.2034    0.0000 O   0  0
   -0.1724    0.9069    0.0000 O   0  0
    4.4241   -0.9517    0.0000 C   0  0  1  0  0  0
    5.1034    0.1414    0.0000 C   0  0  2  0  0  0
    4.4931    1.2759    0.0000 O   0  0
   -0.7759    0.4586    0.0000 C   0  0  1  0  0  0
    5.0793   -0.6034    0.0000 C   0  0  2  0  0  0
    4.3966   -1.6931    0.0000 C   0  0
    5.7586    0.4931    0.0000 O   0  0
   -1.4172    0.8310    0.0000 O   0  0
   -0.7759   -0.2793    0.0000 C   0  0  1  0  0  0
    5.7103   -0.9931    0.0000 O   0  0
    3.7379   -2.0448    0.0000 O   0  0
   -2.0586    0.4586    0.0000 C   0  0  2  0  0  0
   -1.4172   -0.6483    0.0000 C   0  0  2  0  0  0
   -0.1414   -0.6483    0.0000 O   0  0
   -2.6966    0.8310    0.0000 C   0  0
   -2.0586   -0.2793    0.0000 C   0  0  1  0  0  0
   -1.4172   -1.3862    0.0000 O   0  0
   -3.3069    0.4621    0.0000 O   0  0
   -2.6966   -0.6483    0.0000 O   0  0
   -3.9724    0.0897    0.0000 C   0  0  1  0  0  0
   -4.6069    0.4586    0.0000 O   0  0
   -3.9724   -0.6483    0.0000 C   0  0  1  0  0  0
   -5.2448    0.0897    0.0000 C   0  0  1  0  0  0
   -4.6069   -1.0138    0.0000 C   0  0  2  0  0  0
   -3.3345   -1.0138    0.0000 O   0  0
   -5.2448   -0.6483    0.0000 C   0  0  1  0  0  0
   -5.8897    0.4586    0.0000 C   0  0
   -4.6034   -1.7517    0.0000 O   0  0
   -5.8897   -1.0138    0.0000 O   0  0
   -6.5172    0.0897    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  6
  2  6  1  0
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  0
  8 14  1  6
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  6
 27 30  1  1
 27 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  1
 35 33  1  6
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  1
 42 45  1  0
  6  8  1  0
 17 20  1  0
 28 31  1  0
 39 41  1  0
M  END
> <Source_Id>
C08248

> <Synonyms>
alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl- (2-1)-alpha-D-glucoside
 Sesamose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl- (2-1)-alpha-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@](CO)(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
5279

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    1.0931   -0.8448    0.0000 C   0  0  2  0  0  0
    1.4586    0.3931    0.0000 N   0  0
    0.4379   -0.3793    0.0000 O   0  0
    0.8448   -1.6103    0.0000 C   0  0
    2.1759    0.7793    0.0000 C   0  0
    0.7621    0.8000    0.0000 C   0  0
   -0.2000   -0.8448    0.0000 C   0  0  1  0  0  0
    0.0448   -1.6103    0.0000 C   0  0  1  0  0  0
    2.1517    1.6103    0.0000 C   0  0
    0.7621    1.6103    0.0000 N   0  0
   -0.9586   -0.5966    0.0000 C   0  0
   -0.4276   -2.2517    0.0000 O   0  0
    1.4586    2.0103    0.0000 C   0  0
   -1.1172    0.1862    0.0000 O   0  0
   -1.9241    0.1862    0.0000 P   0  0
   -2.7207    0.1862    0.0000 O   0  0
   -1.9207    0.9862    0.0000 O   0  0
   -1.9276   -0.6103    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  1
  8 12  1  6
  9 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
  7  8  1  0
 10 13  2  0
M  END
> <Source_Id>
C08249

> <Synonyms>
Pyrimidine 5'-deoxynucleotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrimidine 5'-deoxynucleotide

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2CN=CC=C2

> <MMDid>
5280

> <Molecular_Formula>
C9H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.066775

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -0.7034    0.5483    0.0000 C   0  0  2  0  0  0
    0.0793    0.1207    0.0000 O   0  0
   -1.4172    0.1345    0.0000 C   0  0  2  0  0  0
   -0.7034    1.3690    0.0000 C   0  0  1  0  0  0
    0.8345   -0.3241    0.0000 C   0  0  2  0  0  0
   -2.1276    0.5483    0.0000 C   0  0  1  0  0  0
   -1.4172   -0.6862    0.0000 O   0  0
   -1.4172    1.7759    0.0000 O   0  0
    0.0069    1.7759    0.0000 O   0  0
    0.8276   -1.1448    0.0000 O   0  0
    1.5483    0.0759    0.0000 C   0  0  1  0  0  0
   -2.1276    1.3690    0.0000 C   0  0  2  0  0  0
   -2.8379    0.1345    0.0000 O   0  0
    1.5345   -1.5655    0.0000 C   0  0  1  0  0  0
    2.2552   -0.3345    0.0000 C   0  0  2  0  0  0
    1.5552    0.8966    0.0000 O   0  0
   -2.8379    1.7759    0.0000 C   0  0
    2.2483   -1.1586    0.0000 C   0  0  2  0  0  0
    1.5241   -2.3862    0.0000 C   0  0
    2.9690    0.0655    0.0000 O   0  0
   -3.5483    1.3690    0.0000 O   0  0
    2.9552   -1.5759    0.0000 O   0  0
    0.8103   -2.7862    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  6
 12 17  1  1
 14 18  1  0
 14 19  1  1
 15 20  1  1
 17 21  1  0
 18 22  1  6
 19 23  1  0
  8 12  1  0
 15 18  1  0
M  END
> <Source_Id>
C08250

> <Synonyms>
2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose
 Sophorose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
5281

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    1.4759   -0.8034    0.0000 C   0  0  2  0  0  0
    0.7655   -0.0552    0.0000 O   0  0
    0.8103   -1.2759    0.0000 O   0  0
    2.1276   -1.2966    0.0000 C   0  0  2  0  0  0
    2.0414   -0.1793    0.0000 C   0  0
    0.7690    0.7414    0.0000 C   0  0  2  0  0  0
    1.0517   -2.0517    0.0000 C   0  0  1  0  0  0
    1.8621   -2.0621    0.0000 C   0  0  1  0  0  0
    2.9035   -1.0586    0.0000 O   0  0
    2.0000    0.5966    0.0000 O   0  0
    0.0621    1.1448    0.0000 C   0  0  2  0  0  0
    1.4690    1.1448    0.0000 O   0  0
    0.5655   -2.7069    0.0000 C   0  0
    2.3310   -2.7241    0.0000 O   0  0
   -0.6690    0.6414    0.0000 O   0  0
    0.0621    1.9586    0.0000 C   0  0  2  0  0  0
    1.4690    1.9586    0.0000 C   0  0  1  0  0  0
   -0.3414   -2.2724    0.0000 O   0  0
   -1.4034    0.2345    0.0000 C   0  0  1  0  0  0
    0.7690    2.3655    0.0000 C   0  0  1  0  0  0
   -0.6414    2.3690    0.0000 O   0  0
    2.1759    2.3655    0.0000 C   0  0
   -2.1069    0.6379    0.0000 O   0  0
   -1.4034   -0.5793    0.0000 C   0  0  1  0  0  0
    0.7690    3.1793    0.0000 O   0  0
    2.8759    1.9586    0.0000 O   0  0
   -2.8103    0.2345    0.0000 C   0  0  1  0  0  0
   -2.1069   -0.9862    0.0000 C   0  0  2  0  0  0
   -0.7000   -0.9862    0.0000 O   0  0
   -2.8103   -0.5793    0.0000 C   0  0  1  0  0  0
   -3.5172    0.6379    0.0000 C   0  0
   -2.1069   -1.8000    0.0000 O   0  0
   -3.5172   -0.9862    0.0000 O   0  0
   -4.2172    0.2345    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  1
  8 14  1  6
 11 15  1  6
 11 16  1  0
 12 17  1  0
 13 18  1  0
 19 15  1  6
 16 20  1  0
 16 21  1  1
 17 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  6
 22 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  1
 31 34  1  0
  7  8  1  0
 17 20  1  0
 28 30  1  0
M  END
> <Source_Id>
C08251

> <Synonyms>
Umbelliferose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Umbelliferose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
5282

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910582D

 56 60  0  0  0  0            999 V2000
    4.2000    1.3000    0.0000 C   0  0  2  0  0  0
    3.7000    0.9724    0.0000 O   0  0
    4.6448    1.6172    0.0000 O   0  0
    4.3724    0.7793    0.0000 C   0  0  2  0  0  0
    3.8345    1.7483    0.0000 C   0  0
    3.1862    0.6207    0.0000 C   0  0  1  0  0  0
    5.0793    1.3000    0.0000 C   0  0  1  0  0  0
    4.9138    0.7793    0.0000 C   0  0  1  0  0  0
    4.0483    0.3379    0.0000 O   0  0
    3.2483    1.4690    0.0000 O   0  0
    2.7207    0.8931    0.0000 O   0  0
    3.1862    0.0759    0.0000 C   0  0  1  0  0  0
    5.5931    1.4862    0.0000 C   0  0
    5.2276    0.3379    0.0000 O   0  0
    2.2483    0.6207    0.0000 C   0  0  2  0  0  0
    2.7207   -0.1931    0.0000 C   0  0  2  0  0  0
    3.6552   -0.1931    0.0000 O   0  0
    5.9966    1.1000    0.0000 O   0  0
    1.7103    0.9241    0.0000 C   0  0
    2.2483    0.0759    0.0000 C   0  0  2  0  0  0
    2.7207   -0.7379    0.0000 O   0  0
    1.2103    0.6103    0.0000 O   0  0
    1.7828   -0.1931    0.0000 O   0  0
    0.6172    0.2862    0.0000 C   0  0  1  0  0  0
    0.1483    0.5586    0.0000 O   0  0
    0.6172   -0.2586    0.0000 C   0  0  1  0  0  0
   -0.3207    0.2862    0.0000 C   0  0  2  0  0  0
    0.1483   -0.5276    0.0000 C   0  0  2  0  0  0
    1.0862   -0.5276    0.0000 O   0  0
   -0.7862    0.5586    0.0000 C   0  0
   -0.3207   -0.2586    0.0000 C   0  0  1  0  0  0
    0.1483   -1.0690    0.0000 O   0  0
   -1.2759    0.2448    0.0000 O   0  0
   -0.7862   -0.5276    0.0000 O   0  0
   -1.8138   -0.0759    0.0000 C   0  0  1  0  0  0
   -2.2828    0.1931    0.0000 O   0  0
   -1.8138   -0.6172    0.0000 C   0  0  1  0  0  0
   -2.7517   -0.0759    0.0000 C   0  0  2  0  0  0
   -2.2828   -0.8931    0.0000 C   0  0  2  0  0  0
   -1.3517   -0.8931    0.0000 O   0  0
   -3.2172    0.1931    0.0000 C   0  0
   -2.7517   -0.6172    0.0000 C   0  0  1  0  0  0
   -2.2828   -1.4310    0.0000 O   0  0
   -3.7034   -0.1207    0.0000 O   0  0
   -3.2172   -0.8931    0.0000 O   0  0
   -4.2138   -0.4483    0.0000 C   0  0  1  0  0  0
   -4.6862   -0.1828    0.0000 O   0  0
   -4.2138   -0.9897    0.0000 C   0  0  1  0  0  0
   -5.1517   -0.4483    0.0000 C   0  0  1  0  0  0
   -4.6862   -1.2621    0.0000 C   0  0  2  0  0  0
   -3.7517   -1.2621    0.0000 O   0  0
   -5.1517   -0.9897    0.0000 C   0  0  1  0  0  0
   -5.6207   -0.1828    0.0000 C   0  0
   -4.6862   -1.8035    0.0000 O   0  0
   -5.6207   -1.2621    0.0000 O   0  0
   -6.2793   -0.4483    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  1  1
 11 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  1
 27 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  1
 35 33  1  6
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  1
 38 42  1  0
 39 43  1  1
 41 44  1  0
 42 45  1  1
 46 44  1  6
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 52  1  0
 49 53  1  1
 50 54  1  1
 52 55  1  1
 53 56  1  0
  7  8  1  0
 16 20  1  0
 28 31  1  0
 39 42  1  0
 50 52  1  0
M  END
> <Source_Id>
C08252

> <Synonyms>
beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O- alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside
 Verbascose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O- alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
5283

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.9897    0.1414    0.0000 C   0  0  2  0  0  0
   -1.6862    0.5517    0.0000 O   0  0
   -0.2828    0.5517    0.0000 O   0  0
   -0.9897   -0.6690    0.0000 C   0  0  1  0  0  0
   -2.3966    0.1414    0.0000 C   0  0  1  0  0  0
    0.6103    1.0448    0.0000 C   0  0
   -1.6862   -1.0724    0.0000 C   0  0  2  0  0  0
   -0.2828   -1.0724    0.0000 O   0  0
   -2.3966   -0.6690    0.0000 C   0  0  1  0  0  0
   -3.1000    0.5517    0.0000 C   0  0
    1.4000    0.5345    0.0000 C   0  0  1  0  0  0
   -1.6862   -1.8862    0.0000 O   0  0
   -3.1000   -1.0724    0.0000 O   0  0
   -3.8000    0.1448    0.0000 O   0  0
    2.1069    0.1241    0.0000 C   0  0  1  0  0  0
    0.6931    0.1241    0.0000 C   0  0
    1.4000    1.3483    0.0000 O   0  0
    2.8172    0.5345    0.0000 C   0  0  1  0  0  0
    2.1069   -0.6931    0.0000 O   0  0
    0.6966   -0.6586    0.0000 O   0  0
    3.5241    0.1241    0.0000 C   0  0
    2.8172    1.3483    0.0000 O   0  0
    4.2276    0.5345    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  1
 10 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  0
 15 19  1  1
 16 20  1  0
 18 21  1  0
 18 22  1  6
 21 23  1  0
  7  9  1  0
M  END
> <Source_Id>
C08254

> <Synonyms>
Clusianose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clusianose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5284

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.1172    0.0000 C   0  0  1  0  0  0
    0.7172   -0.2966    0.0000 C   0  0  1  0  0  0
   -0.7172   -0.2966    0.0000 C   0  0  1  0  0  0
    0.0000    0.9483    0.0000 O   0  0
    1.4379    0.1172    0.0000 C   0  0  1  0  0  0
    0.7172   -1.1241    0.0000 O   0  0
   -1.4379    0.1172    0.0000 C   0  0  2  0  0  0
   -0.7172   -1.1241    0.0000 O   0  0
    2.1552   -0.2966    0.0000 C   0  0
    1.4379    0.9483    0.0000 O   0  0
   -2.1552   -0.2966    0.0000 C   0  0
   -1.4379    0.9483    0.0000 O   0  0
    2.8690    0.1172    0.0000 O   0  0
   -2.8690    0.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  0
  7 12  1  6
  9 13  1  0
 11 14  1  0
M  END
> <Source_Id>
C08255

> <Synonyms>
Perseitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Perseitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO

> <MMDid>
5285

> <Molecular_Formula>
C7H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.089605

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.5517    0.3828    0.0000 C   0  0  1  0  0  0
    0.1655    0.7966    0.0000 C   0  0  1  0  0  0
   -0.5517   -0.4448    0.0000 C   0  0  1  0  0  0
   -1.2690    0.7966    0.0000 O   0  0
    0.8828    0.3828    0.0000 C   0  0  2  0  0  0
    0.1655    1.6241    0.0000 O   0  0
    0.1655   -0.8621    0.0000 C   0  0  2  0  0  0
   -1.2690   -0.8621    0.0000 O   0  0
   -1.9897    0.3862    0.0000 C   0  0
    0.8828   -0.4448    0.0000 C   0  0  1  0  0  0
    1.6000    0.7966    0.0000 O   0  0
    0.1655   -1.6897    0.0000 O   0  0
    1.6000   -0.8621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  6
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C08257

> <Synonyms>
(-)-Quebrachitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Quebrachitol

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5286

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.5897    0.3414    0.0000 C   0  0  1  0  0  0
    0.1310    0.7517    0.0000 C   0  0  2  0  0  0
   -0.5897   -0.4897    0.0000 C   0  0  2  0  0  0
   -1.3069    0.7552    0.0000 O   0  0
    0.8483    0.3414    0.0000 C   0  0  1  0  0  0
    0.1310    1.5828    0.0000 O   0  0
    0.1310   -0.9069    0.0000 C   0  0  1  0  0  0
   -1.3069   -0.9069    0.0000 O   0  0
    0.8483   -0.4897    0.0000 C   0  0
    1.5655    0.7517    0.0000 O   0  0
    0.1310   -1.7345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  6
  7 11  1  1
  7  9  1  0
M  END
> <Source_Id>
C08258

> <Synonyms>
(+)-Quercitol
 d-Quercitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Quercitol

> <Canonical_Smiles>
O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O

> <MMDid>
5287

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.5862   -0.3379    0.0000 C   0  0  1  0  0  0
    0.5862    0.4897    0.0000 C   0  0  1  0  0  0
   -0.1310   -0.7552    0.0000 C   0  0  2  0  0  0
    1.3069   -0.7552    0.0000 O   0  0
   -0.1310    0.9034    0.0000 C   0  0  1  0  0  0
    1.3069    0.9034    0.0000 O   0  0
   -0.8483   -0.3379    0.0000 C   0  0  1  0  0  0
   -0.1276   -1.5828    0.0000 O   0  0
   -0.8483    0.4897    0.0000 C   0  0
   -0.1276    1.7345    0.0000 O   0  0
   -1.5690   -0.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C08259

> <Synonyms>
(-)-Viburnitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Viburnitol

> <Canonical_Smiles>
O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5288

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.1172    0.0000 C   0  0  1  0  0  0
   -0.7172   -0.2966    0.0000 C   0  0  1  0  0  0
    0.7172   -0.2966    0.0000 C   0  0  1  0  0  0
    0.0000    0.9483    0.0000 O   0  0
   -1.4379    0.1172    0.0000 C   0  0  1  0  0  0
   -0.7172   -1.1241    0.0000 O   0  0
    1.4379    0.1172    0.0000 C   0  0  1  0  0  0
    0.7172   -1.1241    0.0000 O   0  0
   -2.1552   -0.2966    0.0000 C   0  0
   -1.4379    0.9483    0.0000 O   0  0
    2.1552   -0.2966    0.0000 C   0  0
    1.4379    0.9483    0.0000 O   0  0
   -2.8690    0.1172    0.0000 O   0  0
    2.8690    0.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  1  6
  9 13  1  0
 11 14  1  0
M  END
> <Source_Id>
C08260

> <Synonyms>
Volemitol
 D-glycero-D-manno-Heptitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Volemitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO

> <MMDid>
5289

> <Molecular_Formula>
C7H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.089605

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -2.8690    0.0655    0.0000 C   0  0
   -2.1552   -0.3517    0.0000 C   0  0
   -3.5897   -0.3517    0.0000 O   0  0
   -2.8690    0.8931    0.0000 O   0  0
   -1.4379    0.0655    0.0000 C   0  0
   -0.7172   -0.3517    0.0000 C   0  0
    0.0000    0.0655    0.0000 C   0  0
    0.7172   -0.3517    0.0000 C   0  0
    1.4379    0.0655    0.0000 C   0  0
    2.1552   -0.3517    0.0000 C   0  0
    2.8690    0.0655    0.0000 C   0  0
    3.5897   -0.3517    0.0000 O   0  0
    2.8690    0.8931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C08261
HMDB00784
LMFA01170054
D03034
DB00548

> <Synonyms>
Azelaic acid
 Nonanedioic acid
 1,7-Heptanedicarboxylic acid
Azelaic acid
LMFA01170054
Azelaic acid (USAN/INN)
 Azelex (TN)
 Finacea (TN)
Azelaic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Azelaic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCC(=O)O

> <MMDid>
5290

> <Molecular_Formula>
C9H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.10486

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.7138   -0.0586    0.0000 C   0  0
    0.0000   -0.4724    0.0000 C   0  0
    1.4276   -0.4724    0.0000 C   0  0
    0.7138    0.7655    0.0000 C   0  0
   -0.7138   -0.0586    0.0000 C   0  0
   -1.4276   -0.4724    0.0000 O   0  0
   -0.7138    0.7655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C08262
HMDB00718
ISOVALERATE
LMFA01020181
DB03750

> <Synonyms>
3-Methylbutanoic acid
 Isovaleric acid
Isovaleric acid
isovalerate
LMFA01020181
Isovaleric Acid

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
3-Methylbutanoic acid

> <Canonical_Smiles>
CC(C)CC(=O)O

> <MMDid>
5291

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    0.8759   -0.1345    0.0000 N   0  3
    0.1586    0.2759    0.0000 C   0  0
    0.8724   -0.9621    0.0000 C   0  0
    1.5931    0.2828    0.0000 C   0  0
    1.5931   -0.5517    0.0000 C   0  0
   -0.5586   -0.1379    0.0000 C   0  0
   -1.2759    0.2724    0.0000 C   0  0
   -1.2690    1.1000    0.0000 O   0  0
   -1.9862   -0.1448    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  2   1   1   9  -1
M  END
> <Source_Id>
C08263
CPD-6181

> <Synonyms>
beta-Alaninebetaine
 Trimethylalanine
beta-alanine betaine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-Alaninebetaine

> <Canonical_Smiles>
C[N+](C)(C)CCC(=O)[O-]

> <MMDid>
5292

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.6448   -0.2897    0.0000 C   0  0  1  0  0  0
    0.0724    0.1241    0.0000 C   0  0
   -1.3621    0.1172    0.0000 C   0  0
   -0.6483   -1.1207    0.0000 N   0  0
    0.7897   -0.2862    0.0000 N   0  0
   -2.0759   -0.2931    0.0000 O   0  0
   -1.3655    0.9483    0.0000 O   0  0
    1.5069    0.1276    0.0000 C   0  0
    2.2241   -0.2828    0.0000 N   0  0
    1.5035    0.9552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C08264

> <Synonyms>
L-Albizziine
 Albizziin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Albizziine

> <Canonical_Smiles>
N[C@@H](CNC(=O)N)C(=O)O

> <MMDid>
5293

> <Molecular_Formula>
C4H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.064392

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.5862   -0.1103    0.0000 S   0  0
   -0.1310    0.3000    0.0000 C   0  0
    1.3035    0.3034    0.0000 C   0  0
    0.5828   -0.9379    0.0000 O   0  0
   -0.8448   -0.1138    0.0000 C   0  0  1  0  0  0
    2.0207   -0.1069    0.0000 C   0  0
   -1.5586    0.2931    0.0000 C   0  0
   -0.8483   -0.9448    0.0000 N   0  0
    2.7345    0.3103    0.0000 C   0  0
   -2.2759   -0.1172    0.0000 O   0  0
   -1.5655    1.1241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  1  6
  6  9  2  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C08265

> <Synonyms>
Alliin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alliin

> <Canonical_Smiles>
N[C@@H](CS(=O)CC=C)C(=O)O

> <MMDid>
5294

> <Molecular_Formula>
C6H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.045965

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -1.4345   -0.1897    0.0000 C   0  0  2  0  0  0
   -2.1517    0.2207    0.0000 C   0  0
   -0.7172    0.2207    0.0000 C   0  0
   -1.4379   -1.0207    0.0000 N   0  0
   -2.8621   -0.1897    0.0000 O   0  0
   -2.1448    1.0517    0.0000 O   0  0
    0.0000   -0.1897    0.0000 C   0  0
    0.7172    0.2207    0.0000 N   0  0
    1.4310   -0.1897    0.0000 C   0  0
    2.1483    0.2207    0.0000 C   0  0
    1.4379   -1.0207    0.0000 O   0  0
    2.8621   -0.1897    0.0000 O   0  0
    2.1552    1.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
C08266

> <Synonyms>
L-alpha-Amino-gamma-oxalylaminobutyric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-alpha-Amino-gamma-oxalylaminobutyric acid

> <Canonical_Smiles>
N[C@@H](CCNC(=O)C(=O)O)C(=O)O

> <MMDid>
5295

> <Molecular_Formula>
C6H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.058973

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    0.0724   -0.2379    0.0000 C   0  0  2  0  0  0
    0.6621    0.3448    0.0000 C   0  0
    0.6586   -0.8241    0.0000 N   0  0
   -0.6379    0.1793    0.0000 C   0  0
    1.2448   -0.2414    0.0000 C   0  0
   -1.3586   -0.2379    0.0000 O   0  0
   -0.6414    1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  4  6  1  0
  4  7  2  0
  3  5  1  0
M  END
> <Source_Id>
C08267

> <Synonyms>
L-Azetidine 2-carboxylic acid
 Azetidyl-2-carboxylic acid
 (S)-(-)-Azetidine-2-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Azetidine 2-carboxylic acid

> <Canonical_Smiles>
OC(=O)[C@@H]1CCN1

> <MMDid>
5296

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.1655    0.0828    0.0000 C   0  0  2  0  0  0
    0.5414    0.5172    0.0000 C   0  0
   -0.1379   -0.7379    0.0000 N   0  0
   -0.8862    0.4828    0.0000 C   0  0
    1.2690    0.1241    0.0000 C   0  0
    0.5828   -1.1310    0.0000 C   0  0
   -1.5897    0.0517    0.0000 O   0  0
   -0.9069    1.3035    0.0000 O   0  0
    1.2897   -0.7000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
M  END
> <Source_Id>
C08268

> <Synonyms>
L-Baikiain
 4,5-Dehydropipecolic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Baikiain

> <Canonical_Smiles>
OC(=O)[C@@H]1CC=CCN1

> <MMDid>
5297

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.2241    0.1241    0.0000 C   0  0  1  0  0  0
    0.0345   -0.6621    0.0000 N   0  3
    0.4448    0.6103    0.0000 C   0  0
   -0.9310    0.5448    0.0000 C   0  0
    0.8586   -0.6621    0.0000 C   0  0
   -0.7931   -0.6586    0.0000 C   0  0
    0.2448   -1.4552    0.0000 C   0  0
    1.1138    0.1241    0.0000 C   0  0  2  0  0  0
   -0.9345    1.3690    0.0000 O   0  0
   -1.6448    0.1310    0.0000 O   0  5
    1.8276    0.5414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  8 11  1  1
  5  8  1  0
M  CHG  2   2   1  10  -1
M  END
> <Source_Id>
C08269

> <Synonyms>
(-)-Betonicine
 Betonicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Betonicine

> <Canonical_Smiles>
C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]

> <MMDid>
5298

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.4759   -0.1828    0.0000 C   0  0  2  0  0  0
   -1.1931    0.2241    0.0000 C   0  0
    0.2414    0.2276    0.0000 C   0  0
   -0.4793   -1.0138    0.0000 N   0  0
   -1.9103   -0.1897    0.0000 O   0  0
   -1.1966    1.0552    0.0000 O   0  0
    0.9552   -0.1793    0.0000 C   0  0
    1.6724    0.2345    0.0000 O   0  0
    2.3897   -0.1759    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C08270

> <Synonyms>
L-Canaline
 Canaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Canaline

> <Canonical_Smiles>
NOCC[C@H](N)C(=O)O

> <MMDid>
5299

> <Molecular_Formula>
C4H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.069143

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    1.9862    0.0138    0.0000 C   0  0
    1.2931   -0.4207    0.0000 N   0  0
    2.3862    0.7690    0.0000 C   0  0
    1.5793    0.7621    0.0000 C   0  0
    2.6828   -0.4172    0.0000 O   0  0
    0.5966    0.0103    0.0000 C   0  0
   -0.0966   -0.4207    0.0000 C   0  0
    0.5931    0.8793    0.0000 O   0  0
   -0.7931    0.0103    0.0000 C   0  0
   -1.4897   -0.4207    0.0000 C   0  0  1  0  0  0
   -2.1828    0.0103    0.0000 C   0  0
   -1.4931   -1.2276    0.0000 N   0  0
   -2.8759   -0.4207    0.0000 O   0  0
   -2.1862    0.8793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
  3  4  1  0
M  END
> <Source_Id>
C08271

> <Synonyms>
Coprine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coprine

> <Canonical_Smiles>
N[C@@H](CCC(=O)NC1(O)CC1)C(=O)O

> <MMDid>
5300

> <Molecular_Formula>
C8H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.095358

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    0.1379   -0.9448    0.0000 C   0  0
   -0.5759   -0.5276    0.0000 C   0  0
    0.1310   -1.7690    0.0000 C   0  0
    0.9241   -0.6966    0.0000 N   0  0
   -0.5759    0.2966    0.0000 N   0  0
   -1.2931   -0.9345    0.0000 N   0  0
    0.9103   -2.0310    0.0000 N   0  0
   -0.5862   -2.1793    0.0000 N   0  0
    1.4034   -1.3690    0.0000 C   0  0
    0.1414    0.7103    0.0000 C   0  0
   -1.3000   -1.7586    0.0000 C   0  0
    0.1345    1.5345    0.0000 C   0  0
    0.8103    2.0241    0.0000 C   0  0
   -0.5379    2.0241    0.0000 O   0  0
    0.5517    2.8103    0.0000 C   0  0
   -0.2759    2.8103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  7  9  1  0
  8 11  2  0
 15 16  2  0
M  END
> <Source_Id>
C08272

> <Synonyms>
Kinetin
 6-Furfuryladenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kinetin

> <Canonical_Smiles>
C(Nc1ncnc2[nH]cnc12)c3occc3

> <MMDid>
5301

> <Molecular_Formula>
C10H9N5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.08071

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.5379    0.1103    0.0000 C   0  0
   -0.1793    0.5172    0.0000 C   0  0
    1.2586    0.5172    0.0000 C   0  0
    0.5345   -0.7207    0.0000 C   0  0
   -0.8966    0.1069    0.0000 C   0  0  1  0  0  0
    1.9759    0.1034    0.0000 C   0  0
    1.2517   -1.1414    0.0000 C   0  0
   -1.6138    0.5138    0.0000 C   0  0
   -0.9000   -0.7241    0.0000 N   0  0
    1.9724   -0.7276    0.0000 C   0  0
   -2.3241    0.1000    0.0000 O   0  0
   -1.6172    1.3414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  2  0
  8 11  1  0
  8 12  2  0
  7 10  1  0
M  END
> <Source_Id>
C08273

> <Synonyms>
2,5-Dihydrophenylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dihydrophenylalanine

> <Canonical_Smiles>
N[C@@H](CC1=CCC=CC1)C(=O)O

> <MMDid>
5302

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -2.1483   -0.1966    0.0000 C   0  0  1  0  0  0
   -1.4310    0.2138    0.0000 C   0  0
   -2.8621    0.2103    0.0000 C   0  0
   -2.1517   -1.0276    0.0000 N   0  0
   -0.7172   -0.1931    0.0000 S   0  0
   -3.5793   -0.2034    0.0000 O   0  0
   -2.8655    1.0414    0.0000 O   0  0
    0.0000    0.2172    0.0000 C   0  0
    0.7172   -0.1897    0.0000 S   0  0
    1.4345    0.2241    0.0000 C   0  0
    2.1517   -0.1862    0.0000 C   0  0  1  0  0  0
    2.8621    0.2276    0.0000 C   0  0
    2.1483   -1.0138    0.0000 N   0  0
    3.5793   -0.1828    0.0000 O   0  0
    2.8586    1.0552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C08275

> <Synonyms>
L-Djenkolic acid
 Djenkolic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Djenkolic acid

> <Canonical_Smiles>
N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
5303

> <Molecular_Formula>
C7H14N2O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.0395

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.2034   -0.3552    0.0000 C   0  0
   -0.9172    0.0586    0.0000 C   0  0
    0.5103    0.0586    0.0000 C   0  0
   -1.6345   -0.3552    0.0000 O   0  0
   -0.9172    0.8828    0.0000 O   0  0
    1.2241   -0.3552    0.0000 S   0  0
    1.9379    0.0586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C08276
HMDB01527
CPD-7672

> <Synonyms>
3-(Methylthio)propionic acid
 3-Methylthiopropionate
3-Methylthiopropionic acid
3-S-methylthiopropionate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(Methylthio)propionic acid

> <Canonical_Smiles>
CSCCC(=O)O

> <MMDid>
5304

> <Molecular_Formula>
C4H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.024501

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -3.2448    0.1793    0.0000 C   0  0
   -2.5207   -0.2207    0.0000 C   0  0
   -3.9552   -0.2310    0.0000 O   0  0
   -3.2448    1.0172    0.0000 O   0  0
   -1.8035    0.1966    0.0000 C   0  0
   -1.0724   -0.2034    0.0000 C   0  0
   -0.3552    0.2000    0.0000 C   0  0
    0.3621   -0.1966    0.0000 C   0  0
    1.0690    0.2103    0.0000 C   0  0
    1.8069   -0.1966    0.0000 C   0  0
    2.5138    0.2276    0.0000 C   0  0
    3.2414   -0.1897    0.0000 C   0  0
    3.9517    0.2276    0.0000 O   0  0
    3.2483   -1.0103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C08277
HMDB00792
CPD-3623
LMFA01170006

> <Synonyms>
Sebacic acid
 Decanedioic acid
Sebacic acid
sebacate
LMFA01170006

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sebacic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCC(=O)O

> <MMDid>
5305

> <Molecular_Formula>
C10H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.12051

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -2.5138    0.2069    0.0000 C   0  0
   -1.7931   -0.2069    0.0000 C   0  0
   -3.2310   -0.2069    0.0000 O   0  0
   -2.5138    1.0345    0.0000 O   0  0
   -1.0759    0.2069    0.0000 C   0  0
   -0.3586   -0.2069    0.0000 C   0  0
    0.3586    0.2069    0.0000 C   0  0
    1.0759   -0.2069    0.0000 C   0  0
    1.7931    0.2069    0.0000 C   0  0
    2.5138   -0.2069    0.0000 C   0  0
    3.2310    0.2069    0.0000 O   0  0
    2.5138   -1.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C08278
HMDB00837
HMDB00893
LMFA01170001

> <Synonyms>
Suberic acid
 Cork acid
 1,8-Octanedioic acid
 Octanedioic acid
 1,6-Hexanedicarboxylic acid
cis-3-octenedioic acid
Suberic acid
LMFA01170001

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Suberic acid

> <Canonical_Smiles>
OC(=O)CCCCCCC(=O)O

> <MMDid>
5306

> <Molecular_Formula>
C8H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.08921

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.1034   -0.1759    0.0000 C   0  0
   -0.6172    0.2345    0.0000 C   0  0
    0.8207    0.2345    0.0000 C   0  0
    0.1034   -1.0069    0.0000 C   0  0
   -1.3345   -0.1759    0.0000 O   0  0
   -0.6172    1.0655    0.0000 O   0  0
    1.5414   -0.1759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
M  END
> <Source_Id>
C08279
HMDB01470
LMFA01020030

> <Synonyms>
Tiglic acid
 (E)-2,3-Dimethylacrylic acid
Tiglic acid
LMFA01020030

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tiglic acid

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O

> <MMDid>
5307

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    1.8966    0.8379    0.0000 C   0  0  1  0  0  0
    1.1828    1.2552    0.0000 C   0  0
    2.7207    0.8276    0.0000 C   0  0
    2.2966    0.1172    0.0000 C   0  0
    0.4621    0.8483    0.0000 C   0  0  2  0  0  0
    3.4414    1.2310    0.0000 C   0  0
    0.4552    0.0207    0.0000 N   0  0
   -0.2517    1.2655    0.0000 C   0  0
    0.4483   -0.8069    0.0000 C   0  0
   -0.9690    0.8621    0.0000 O   0  0
   -0.2379    2.0931    0.0000 O   0  0
   -0.2655   -1.2207    0.0000 C   0  0
    1.1621   -1.2207    0.0000 O   0  0
   -0.9828   -0.8103    0.0000 C   0  0
   -1.7000   -1.2241    0.0000 C   0  0  1  0  0  0
   -2.4172   -0.8138    0.0000 C   0  0
   -1.6965   -2.0517    0.0000 N   0  0
   -3.1310   -1.2276    0.0000 O   0  0
   -2.4138    0.0138    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  1  6
  5  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 16 18  1  0
 16 19  2  0
  3  4  1  0
M  END
> <Source_Id>
C08280

> <Synonyms>
L-gamma-Glutamyl-L-hypoglycin
 Hypoglycine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-gamma-Glutamyl-L-hypoglycin

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](C[C@@H]1CC1=C)C(=O)O)C(=O)O

> <MMDid>
5308

> <Molecular_Formula>
C12H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.121573

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   -1.4379   -0.2034    0.0000 C   0  0
   -0.8931    0.1172    0.0000 C   0  0
   -1.9931    0.1103    0.0000 C   0  0
   -0.3276   -0.1897    0.0000 C   0  0
   -2.5414   -0.2207    0.0000 C   0  0
    0.2414    0.1310    0.0000 C   0  0
   -3.1138    0.0966    0.0000 C   0  0
    0.7862   -0.1724    0.0000 C   0  0
   -3.6690   -0.2276    0.0000 C   0  0
    1.3448    0.1414    0.0000 C   0  0
   -4.2241    0.0897    0.0000 C   0  0
    1.9069   -0.1690    0.0000 C   0  0
   -4.7793   -0.2483    0.0000 C   0  0
    2.4552    0.1690    0.0000 C   0  0
   -5.3483    0.0724    0.0000 C   0  0
    3.0103   -0.1448    0.0000 C   0  0
   -5.9069   -0.2655    0.0000 O   0  0
   -5.3379    0.6862    0.0000 O   0  0
    3.5793    0.1862    0.0000 C   0  0
    4.1310   -0.1276    0.0000 C   0  0
    4.6862    0.1897    0.0000 C   0  0
    5.2448   -0.1172    0.0000 C   0  0
    5.8103    0.2069    0.0000 C   0  0
    6.3690   -0.1069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C08281
HMDB00944
LMFA01010022

> <Synonyms>
Docosanoic acid
 Docosanoate
 Behenic acid
Behenic acid
LMFA01010022

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Docosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
5309

> <Molecular_Formula>
C22H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.33413

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    4.0517   -0.1034    0.0000 C   0  0  1  0  0  0
    4.7276    0.3828    0.0000 C   0  0
    4.3035   -0.8862    0.0000 C   0  0
    3.3276    0.3172    0.0000 C   0  0
    5.4035   -0.1172    0.0000 C   0  0
    5.1241   -0.8931    0.0000 C   0  0
    2.6138   -0.1000    0.0000 C   0  0
    1.8931    0.3069    0.0000 C   0  0
    1.1897   -0.1138    0.0000 C   0  0
    0.4759    0.2931    0.0000 C   0  0
   -0.2345   -0.1310    0.0000 C   0  0
   -0.9586    0.2690    0.0000 C   0  0
   -1.6655   -0.1517    0.0000 C   0  0
   -2.3862    0.2448    0.0000 C   0  0
   -3.0931   -0.1897    0.0000 C   0  0
   -3.8103    0.2069    0.0000 C   0  0
   -4.5207   -0.2276    0.0000 C   0  0
   -5.2379    0.1655    0.0000 C   0  0
   -5.9483   -0.2621    0.0000 O   0  0
   -5.2586    0.9931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  5  6  1  0
M  END
> <Source_Id>
C08282

> <Synonyms>
Chaulmoogric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chaulmoogric acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1

> <MMDid>
5310

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.0621    0.3414    0.0000 C   0  0  2  0  0  0
   -0.0655   -0.4897    0.0000 N   0  3
   -0.7793    0.7517    0.0000 C   0  0
    0.6552    0.7586    0.0000 C   0  0
    0.6483   -0.9034    0.0000 C   0  0
   -0.7862   -0.8966    0.0000 C   0  0
   -0.0724   -1.3172    0.0000 C   0  0
   -0.7828    1.5828    0.0000 O   0  0
   -1.4966    0.3379    0.0000 O   0  5
    1.3759    0.3345    0.0000 C   0  0
    1.3690   -0.4966    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 10 11  1  0
M  CHG  2   2   1   9  -1
M  END
> <Source_Id>
C08283

> <Synonyms>
Homostachydrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homostachydrine

> <Canonical_Smiles>
C[N+]1(C)CCCC[C@H]1C(=O)[O-]

> <MMDid>
5311

> <Molecular_Formula>
C8H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.110279

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.6034    0.2207    0.0000 C   0  0
    0.1103   -0.1897    0.0000 C   0  0
   -1.3207   -0.1931    0.0000 C   0  0  1  0  0  0
    0.8276    0.2241    0.0000 C   0  0
    0.1069   -1.0172    0.0000 O   0  0
   -2.0379    0.2138    0.0000 C   0  0
   -1.3241   -1.0241    0.0000 N   0  0
    1.5448   -0.1862    0.0000 N   0  0
   -2.7552   -0.1966    0.0000 O   0  0
   -2.0414    1.0448    0.0000 O   0  0
    2.2621    0.2276    0.0000 C   0  0
    2.9759   -0.1793    0.0000 N   0  0
    2.2586    1.0552    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C08284

> <Synonyms>
gamma-Hydroxy-L-arginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Hydroxy-L-arginine

> <Canonical_Smiles>
N[C@@H](CC(O)CNC(=N)N)C(=O)O

> <MMDid>
5312

> <Molecular_Formula>
C6H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.106591

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    0.5724    0.2069    0.0000 C   0  0
    1.2931   -0.2069    0.0000 C   0  0  3  0  0  0
   -0.1414   -0.2069    0.0000 C   0  0
    2.0103    0.2069    0.0000 C   0  0
    1.2931   -1.0345    0.0000 O   0  0
   -0.8586    0.2069    0.0000 C   0  0
    2.7276   -0.2069    0.0000 C   0  0
   -1.5793   -0.2069    0.0000 C   0  0
    3.4483    0.2069    0.0000 C   0  0
   -2.2966    0.2069    0.0000 C   0  0
    4.1655   -0.2069    0.0000 C   0  0
   -3.0172   -0.2069    0.0000 C   0  0
    4.8862    0.2069    0.0000 C   0  0
   -3.7345    0.2069    0.0000 C   0  0
    5.6035   -0.2069    0.0000 C   0  0
   -4.4517   -0.2069    0.0000 C   0  0
    6.3172    0.2069    0.0000 O   0  0
   -5.1724    0.2069    0.0000 C   0  0
   -5.8862   -0.2069    0.0000 O   0  0
   -5.1724    1.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  4
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C08285
9--OR-1016-DIHYDROXYPALMITATE
LMFA01050341

> <Synonyms>
10,16-Dihydroxyhexadecanoic acid
 Hexadecanoic acid, 10,16-dihydroxy-
10,16-dihydroxypalmitate
LMFA01050341

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
10,16-Dihydroxyhexadecanoic acid

> <Canonical_Smiles>
OCCCCCCC(O)CCCCCCCCC(=O)O

> <MMDid>
5313

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -0.9172    0.3517    0.0000 C   0  0
   -0.2069   -0.0586    0.0000 C   0  0  1  0  0  0
   -1.6345   -0.0621    0.0000 C   0  0  1  0  0  0
    0.5103    0.3552    0.0000 C   0  0
   -0.2103   -0.8862    0.0000 O   0  0
   -2.3517    0.3448    0.0000 C   0  0
   -1.6379   -0.8897    0.0000 N   0  0
    1.2276   -0.0552    0.0000 C   0  0
   -3.0690   -0.0655    0.0000 O   0  0
   -2.3552    1.1759    0.0000 O   0  0
    1.9448    0.3586    0.0000 N   0  0
    2.6621   -0.0483    0.0000 C   0  0
    3.3793    0.3621    0.0000 N   0  0
    2.6586   -0.8793    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  1  6
  4  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C08286

> <Synonyms>
(+)-gamma-Hydroxy-L-homoarginine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-gamma-Hydroxy-L-homoarginine

> <Canonical_Smiles>
N[C@@H](C[C@H](O)CCNC(=N)N)C(=O)O

> <MMDid>
5314

> <Molecular_Formula>
C7H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.122241

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.8000   -0.0897    0.0000 C   0  0  2  0  0  0
    1.6241   -0.0897    0.0000 C   0  0
    0.0828    0.3172    0.0000 C   0  0
    1.2069   -0.8069    0.0000 C   0  0
    2.3379    0.3310    0.0000 C   0  0
   -0.6345   -0.0931    0.0000 C   0  0  1  0  0  0
   -1.3517    0.3138    0.0000 C   0  0
   -0.6379   -0.9241    0.0000 N   0  0
   -2.0690   -0.1000    0.0000 O   0  0
   -1.3552    1.1414    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  6
  7  9  1  0
  7 10  2  0
  2  4  1  0
M  END
> <Source_Id>
C08287

> <Synonyms>
L-Hypoglycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Hypoglycin

> <Canonical_Smiles>
N[C@@H](C[C@@H]1CC1=C)C(=O)O

> <MMDid>
5315

> <Molecular_Formula>
C7H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.078979

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.5966    0.1345    0.0000 C   0  0
    0.1207   -0.2724    0.0000 C   0  0
   -1.3138   -0.2793    0.0000 C   0  0  1  0  0  0
    0.8379    0.1379    0.0000 C   0  0
   -2.0276    0.1310    0.0000 C   0  0
   -1.3172   -1.1069    0.0000 N   0  0
    1.5552   -0.2690    0.0000 C   0  0
   -2.7448   -0.2828    0.0000 O   0  0
   -2.0345    0.9586    0.0000 O   0  0
    2.2724    0.1414    0.0000 C   0  0
    2.9828   -0.2655    0.0000 N   0  0
    2.2655    0.9724    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C08288

> <Synonyms>
L-Indospicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Indospicine

> <Canonical_Smiles>
N[C@@H](CCCCC(=N)N)C(=O)O

> <MMDid>
5316

> <Molecular_Formula>
C7H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.116427

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.4483    0.1000    0.0000 N   0  0
   -0.2621    0.5172    0.0000 C   0  0
    0.4483   -0.7241    0.0000 C   0  0
    1.1724    0.5172    0.0000 C   0  0
   -0.9793    0.1000    0.0000 C   0  0  1  0  0  0
    1.1655   -1.1414    0.0000 C   0  0
   -0.1414   -1.3103    0.0000 O   0  0
    1.8897    0.0966    0.0000 N   0  0
    1.1655    1.3517    0.0000 O   0  0
   -1.6965    0.5138    0.0000 C   0  0
   -0.9828   -0.7276    0.0000 N   0  0
    1.8862   -0.7310    0.0000 C   0  0
   -2.4138    0.0966    0.0000 O   0  0
   -1.7000    1.3414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  2  0
 10 13  1  0
 10 14  2  0
  8 12  1  0
M  END
> <Source_Id>
C08289

> <Synonyms>
Isowillardiine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isowillardiine

> <Canonical_Smiles>
N[C@@H](CN1C(=O)NC=CC1=O)C(=O)O

> <MMDid>
5317

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.3276    0.0655    0.0000 C   0  0
   -0.3862    0.4793    0.0000 C   0  0
    1.0517    0.4793    0.0000 N   0  0
    0.3276   -0.7586    0.0000 C   0  0
   -1.1000    0.0655    0.0000 C   0  0  1  0  0  0
    1.7690    0.0621    0.0000 C   0  0
    1.0414   -1.1793    0.0000 C   0  0
   -1.8172    0.4724    0.0000 C   0  0
   -1.1035   -0.7621    0.0000 N   0  0
    1.7621   -0.7655    0.0000 N   0  0
    2.4793    0.4828    0.0000 N   0  0
   -2.5310    0.0621    0.0000 O   0  0
   -1.8207    1.3035    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  6 11  1  0
  8 12  1  0
  8 13  2  0
  7 10  2  0
M  END
> <Source_Id>
C08290

> <Synonyms>
L-Lathyrine
 Lathyrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Lathyrine

> <Canonical_Smiles>
N[C@@H](Cc1ccnc(N)n1)C(=O)O

> <MMDid>
5318

> <Molecular_Formula>
C7H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.080376

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.1793   -0.2069    0.0000 C   0  0  1  0  0  0
    0.5379    0.2069    0.0000 C   0  0
   -0.8931    0.2034    0.0000 C   0  0
   -0.1828   -1.0345    0.0000 N   0  0
    1.2552   -0.2000    0.0000 N   0  0
   -1.6103   -0.2103    0.0000 O   0  0
   -0.8966    1.0310    0.0000 O   0  0
    1.9690    0.2103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C08291

> <Synonyms>
3-Methylamino-L-alanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylamino-L-alanine

> <Canonical_Smiles>
CNC[C@H](N)C(=O)O

> <MMDid>
5319

> <Molecular_Formula>
C4H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.074228

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.4000    0.0483    0.0000 C   0  0  2  0  0  0
   -0.3172   -0.3690    0.0000 C   0  0  1  0  0  0
    1.1138    0.4655    0.0000 C   0  0
    1.1138   -0.3655    0.0000 C   0  0
   -1.0310    0.0379    0.0000 C   0  0
   -0.3207   -1.2000    0.0000 N   0  0
    1.8276    0.8862    0.0000 C   0  0
   -1.7483   -0.3724    0.0000 O   0  0
   -1.0345    0.8690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  2  0
  5  8  1  0
  5  9  2  0
  3  4  1  0
M  END
> <Source_Id>
C08292

> <Synonyms>
alpha-(Methylenecyclopropyl)glycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-(Methylenecyclopropyl)glycine

> <Canonical_Smiles>
N[C@@H]([C@H]1CC1=C)C(=O)O

> <MMDid>
5320

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.1793   -0.2069    0.0000 C   0  0  1  0  0  0
    0.5379    0.2069    0.0000 C   0  0
   -0.8931    0.2069    0.0000 C   0  0
   -0.1828   -1.0345    0.0000 N   0  0
    1.2552   -0.2069    0.0000 Se  0  0
   -1.6103   -0.2069    0.0000 O   0  0
   -0.8966    1.0345    0.0000 O   0  0
    1.9690    0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C08293
HMDB04113

> <Synonyms>
Se-Methyl-L-selenocysteine
Se-Methylselenocysteine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Se-Methyl-L-selenocysteine

> <Canonical_Smiles>
C[Se]C[C@H](N)C(=O)O

> <MMDid>
5321

> <Molecular_Formula>
C4H9NO2Se

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.9858056

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.2241    0.5690    0.0000 C   0  0  1  0  0  0
    0.2207   -0.2586    0.0000 N   0  0
    0.9379    0.9828    0.0000 C   0  0
   -0.4931    0.9828    0.0000 C   0  0
   -0.4966   -0.6655    0.0000 C   0  0
    1.6448    0.5690    0.0000 C   0  0
   -1.2103    0.5690    0.0000 O   0  0
   -0.4966    1.8103    0.0000 O   0  0
   -0.5000   -1.4931    0.0000 C   0  0
   -1.2069   -0.2517    0.0000 O   0  0
    2.3690    0.9828    0.0000 O   0  0
   -1.2138   -1.9000    0.0000 O   0  0
    0.2138   -1.9069    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
  9 13  2  0
M  END
> <Source_Id>
C08294

> <Synonyms>
O-Oxalylhomoserine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Oxalylhomoserine

> <Canonical_Smiles>
OCC[C@H](NC(=O)C(=O)O)C(=O)O

> <MMDid>
5322

> <Molecular_Formula>
C6H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.042989

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.5862   -0.1103    0.0000 S   0  0
   -0.1310    0.3000    0.0000 C   0  0
    1.3035    0.3034    0.0000 C   0  0
    0.5828   -0.9379    0.0000 O   0  0
   -0.8448   -0.1138    0.0000 C   0  0  1  0  0  0
    2.0207   -0.1069    0.0000 C   0  0
   -1.5586    0.2931    0.0000 C   0  0
   -0.8483   -0.9414    0.0000 N   0  0
    2.7345    0.3069    0.0000 C   0  0
   -2.2759   -0.1172    0.0000 O   0  0
   -1.5655    1.1241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  5  8  1  6
  6  9  1  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C08295

> <Synonyms>
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide

> <Canonical_Smiles>
C\C=C\S(=O)C[C@H](N)C(=O)O

> <MMDid>
5323

> <Molecular_Formula>
C6H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.045965

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.3897   -0.0103    0.0000 N   0  0
    1.0621    0.4828    0.0000 C   0  0
    0.6483   -0.7966    0.0000 O   0  0
   -0.3276    0.4103    0.0000 C   0  0
    1.7379   -0.0103    0.0000 N   0  0
    1.0552    1.3103    0.0000 O   0  0
    1.4759   -0.7966    0.0000 C   0  0
   -1.0448   -0.0069    0.0000 C   0  0  1  0  0  0
    2.0586   -1.3862    0.0000 O   0  0
   -1.7621    0.4069    0.0000 C   0  0
   -1.0483   -0.8345    0.0000 N   0  0
   -2.4793   -0.0103    0.0000 O   0  0
   -1.7655    1.2345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  6
 10 12  1  0
 10 13  2  0
  5  7  1  0
M  END
> <Source_Id>
C08296

> <Synonyms>
Quisqualic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quisqualic acid

> <Canonical_Smiles>
N[C@@H](CN1OC(=O)NC1=O)C(=O)O

> <MMDid>
5324

> <Molecular_Formula>
C5H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.038572

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -1.7862   -0.2379    0.0000 C   0  0  1  0  0  0
   -1.0759    0.1862    0.0000 C   0  0
   -2.5103    0.1552    0.0000 C   0  0
   -1.7690   -1.0655    0.0000 N   0  0
   -0.3552   -0.2138    0.0000 C   0  0
   -3.2207   -0.2655    0.0000 O   0  0
   -2.5207    0.9862    0.0000 O   0  0
    0.3517    0.2138    0.0000 Se  0  0
    1.0759   -0.1862    0.0000 C   0  0
    1.7862    0.2379    0.0000 C   0  0  1  0  0  0
    2.5069   -0.1586    0.0000 C   0  0
    1.7759    1.0655    0.0000 N   0  0
    3.2172    0.2655    0.0000 O   0  0
    2.5276   -0.9862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C08297

> <Synonyms>
L-Selenocystathionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Selenocystathionine

> <Canonical_Smiles>
N[C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O

> <MMDid>
5325

> <Molecular_Formula>
C7H14N2O4Se

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.0178346

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.1138   -0.0931    0.0000 C   0  0  1  0  0  0
    0.7862   -0.5793    0.0000 O   0  0
    0.3759    0.6966    0.0000 C   0  0
   -0.5966   -0.5103    0.0000 C   0  0  1  0  0  0
    1.4621   -0.0931    0.0000 N   0  0
    1.2034    0.6966    0.0000 C   0  0
   -1.3138   -0.1034    0.0000 C   0  0
   -0.6000   -1.3414    0.0000 N   0  0
    1.9172    1.1172    0.0000 O   0  0
   -2.0310   -0.5138    0.0000 O   0  0
   -1.3172    0.7276    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  2  0
  7 10  1  0
  7 11  2  0
  5  6  1  0
M  END
> <Source_Id>
C08298

> <Synonyms>
Tricholomic acid
 alpha-Amino-3-oxo-5-isoxazolidineacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tricholomic acid

> <Canonical_Smiles>
N[C@@H]([C@@H]1CC(=O)NO1)C(=O)O

> <MMDid>
5326

> <Molecular_Formula>
C5H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.048408

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.1552    0.5138    0.0000 C   0  0
   -0.1483    1.3414    0.0000 C   0  0
    0.6310    0.2552    0.0000 C   0  0
   -0.8655    0.1000    0.0000 C   0  0
    0.6414    1.5897    0.0000 N   0  0
   -0.8655    1.7586    0.0000 C   0  0
    1.1241    0.9207    0.0000 C   0  0
    1.0448   -0.4586    0.0000 C   0  0
   -1.5862    0.5138    0.0000 C   0  0
   -1.5862    1.3414    0.0000 C   0  0
    0.6310   -1.1759    0.0000 C   0  0
   -2.3069    0.1000    0.0000 O   0  0
    1.0483   -1.8931    0.0000 N   0  0
    0.6276   -2.6069    0.0000 C   0  0
    1.7621   -2.3034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C08299
DB01445

> <Synonyms>
Bufotenine
 Bufotenin
 N,N-Dimethylserotonin
Bufotenine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bufotenine

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(O)cc12

> <MMDid>
5327

> <Molecular_Formula>
C12H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.126263

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.1966    0.1103    0.0000 C   0  0
   -0.5207    0.5241    0.0000 C   0  0  1  0  0  0
    0.9138    0.5241    0.0000 C   0  0
    0.1966   -0.7172    0.0000 C   0  0
   -1.2379    0.1172    0.0000 C   0  0  2  0  0  0
   -0.5241    1.3552    0.0000 O   0  0
    1.6276    0.1138    0.0000 C   0  0
    0.9138   -1.1310    0.0000 C   0  0
   -1.9552    0.5276    0.0000 C   0  0
   -1.2414   -0.7138    0.0000 N   0  0
    1.6276   -0.7138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  2  0
  8 11  1  0
M  END
> <Source_Id>
C08300
DB01486

> <Synonyms>
D-Cathine
 Cathine
 (+)-Norpseudoephedrine
Cathine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
D-Cathine

> <Canonical_Smiles>
C[C@H](N)[C@@H](O)c1ccccc1

> <MMDid>
5328

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.1966    0.1172    0.0000 C   0  0
   -0.5207    0.5276    0.0000 C   0  0
    0.1931   -0.7138    0.0000 C   0  0
    0.9172    0.5241    0.0000 C   0  0
   -1.2379    0.1172    0.0000 C   0  0  2  0  0  0
   -0.5241    1.3586    0.0000 O   0  0
    0.9103   -1.1345    0.0000 C   0  0
    1.6310    0.1103    0.0000 C   0  0
   -1.9517    0.5276    0.0000 C   0  0
   -1.2414   -0.7138    0.0000 N   0  0
    1.6276   -0.7207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  8 11  2  0
M  END
> <Source_Id>
C08301
DB01560

> <Synonyms>
D-Cathinone
 Cathinone
Cathinone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
D-Cathinone

> <Canonical_Smiles>
C[C@H](N)C(=O)c1ccccc1

> <MMDid>
5329

> <Molecular_Formula>
C9H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.084064

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.3207    0.5207    0.0000 C   0  0
    0.4655    0.2621    0.0000 C   0  0
   -0.3138    1.3483    0.0000 C   0  0
   -1.0276    0.1069    0.0000 C   0  0
    0.9586    0.9276    0.0000 C   0  0
    0.8793   -0.4517    0.0000 C   0  0
    0.4759    1.5966    0.0000 N   0  0
   -1.0276    1.7655    0.0000 C   0  0
   -1.7483    0.5207    0.0000 C   0  0
    0.4655   -1.1690    0.0000 C   0  0
   -1.7483    1.3483    0.0000 C   0  0
    0.8828   -1.8828    0.0000 N   0  0
    0.4621   -2.6000    0.0000 C   0  0
    1.6000   -2.2966    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C08302
HMDB05973
DB01488

> <Synonyms>
N,N-Dimethyltryptamine
Dimethyltryptamine
Dimethyltryptamine

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
N,N-Dimethyltryptamine

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccccc12

> <MMDid>
5330

> <Molecular_Formula>
C12H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.131348

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -1.4345    0.0034    0.0000 C   0  0
   -0.7172   -0.4103    0.0000 C   0  0
   -2.1517   -0.4069    0.0000 C   0  0
   -1.4310    0.8310    0.0000 C   0  0
    0.0000   -0.0034    0.0000 C   0  0
    0.7172   -0.4138    0.0000 N   0  0
    1.4310   -0.0069    0.0000 C   0  0
    2.1483   -0.4172    0.0000 N   0  0
    1.4379    0.8241    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C08303

> <Synonyms>
Galegine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Galegine

> <Canonical_Smiles>
CC(=CCNC(=N)N)C

> <MMDid>
5331

> <Molecular_Formula>
C6H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.110947

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.1621    0.2897    0.0000 C   0  0
   -0.1586    1.1172    0.0000 C   0  0
    0.6241    0.0276    0.0000 C   0  0
   -0.8793   -0.1276    0.0000 C   0  0
    0.6310    1.3655    0.0000 N   0  0
   -0.8793    1.5310    0.0000 C   0  0
    1.1103    0.6966    0.0000 C   0  0
    1.0345   -0.6828    0.0000 C   0  0
   -1.6000    0.2897    0.0000 C   0  0
   -1.6000    1.1172    0.0000 C   0  0
    0.6276   -1.3966    0.0000 N   0  0
    1.0379   -2.1138    0.0000 C   0  0
    0.2069   -2.1138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C08304
CPD-8915

> <Synonyms>
Gramine
gramine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Gramine

> <Canonical_Smiles>
CN(C)Cc1c[nH]c2ccccc12

> <MMDid>
5332

> <Molecular_Formula>
C11H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.115698

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.3069   -0.0586    0.0000 N   0  0
    0.4103    0.3552    0.0000 N   0  0
   -1.0241    0.3552    0.0000 C   0  0
   -0.3138   -0.8897    0.0000 C   0  0
    1.1276   -0.0586    0.0000 C   0  0
   -1.7379   -0.0586    0.0000 O   0  0
    1.8414    0.3552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  5  7  1  0
M  END
> <Source_Id>
C08305

> <Synonyms>
Gyromitrin
 Acetaldehyde methylformylhydrazone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gyromitrin

> <Canonical_Smiles>
C\C=N\N(C)C=O

> <MMDid>
5333

> <Molecular_Formula>
C4H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.063663

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.2345    0.0000 C   0  0
   -0.7172   -0.1793    0.0000 C   0  0
    0.7172   -0.1724    0.0000 C   0  0
   -1.4345    0.2310    0.0000 C   0  0
    1.4345    0.2379    0.0000 C   0  0
   -2.1517   -0.1828    0.0000 C   0  0
    2.1517   -0.1690    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C08306

> <Synonyms>
Hexylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexylamine

> <Canonical_Smiles>
CCCCCCN

> <MMDid>
5334

> <Molecular_Formula>
C6H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.120449

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
   -0.3448   -0.0966    0.0000 C   0  0
   -0.9552    0.1000    0.0000 C   0  0  2  0  0  0
   -0.3414   -0.7379    0.0000 C   0  0
    0.2138    0.2241    0.0000 C   0  0
   -1.3310   -0.4207    0.0000 C   0  0  1  0  0  0
   -0.9517    0.7448    0.0000 C   0  0
   -0.9517   -0.9379    0.0000 O   0  0
    0.2138   -1.0621    0.0000 C   0  0
    0.7724   -0.0966    0.0000 C   0  0
   -1.8828   -0.7448    0.0000 C   0  0
   -1.5069    1.0655    0.0000 N   0  0
   -0.3931    1.0655    0.0000 O   0  0
    0.7724   -0.7379    0.0000 C   0  0
    1.3276    0.2241    0.0000 C   0  0
   -1.8862   -1.3862    0.0000 C   0  0
   -2.4379   -0.4241    0.0000 C   0  0
   -2.0586    0.7448    0.0000 C   0  0
    1.8828   -0.0931    0.0000 C   0  0
   -2.4414   -1.7103    0.0000 C   0  0
   -2.9966   -0.7414    0.0000 C   0  0
   -2.6138    1.0655    0.0000 C   0  0
    2.4379    0.2276    0.0000 C   0  0
   -3.0000   -1.3862    0.0000 C   0  0
   -3.1690    0.7448    0.0000 C   0  0
    2.9931   -0.0897    0.0000 N   0  0
    2.4414    0.8690    0.0000 O   0  0
   -3.5517   -1.7000    0.0000 O   0  0
   -3.7241    1.0655    0.0000 C   0  0
    3.5448    0.2310    0.0000 C   0  0
   -4.2793    0.7448    0.0000 N   0  0
    4.1000   -0.0862    0.0000 C   0  0
   -4.8345    1.0655    0.0000 C   0  0
    4.6552    0.2310    0.0000 C   0  0
   -5.3897    0.7448    0.0000 N   0  0
   -4.8310    1.7103    0.0000 N   0  0
    5.2103   -0.0828    0.0000 C   0  0
    5.7690    0.2345    0.0000 N   0  0
    6.3276   -0.0793    0.0000 C   0  0
    6.8862    0.2379    0.0000 N   0  0
    6.3310   -0.7241    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 11 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
  5  7  1  0
  9 13  1  0
 20 23  1  0
M  END
> <Source_Id>
C08307

> <Synonyms>
Hordatine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hordatine A

> <Canonical_Smiles>
NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@H]([C@H](C(=O)NCCCCNC(=N)N)c2c1)c3ccc(O)cc3

> <MMDid>
5335

> <Molecular_Formula>
C28H38N8O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.301602

$$$$

  SciTegic01210910582D

 42 44  0  0  0  0            999 V2000
   -0.3379   -0.0103    0.0000 C   0  0
   -0.9517    0.1931    0.0000 C   0  0  2  0  0  0
   -0.3414   -0.6552    0.0000 C   0  0
    0.2138    0.3103    0.0000 C   0  0
   -1.3276   -0.3276    0.0000 C   0  0  1  0  0  0
   -0.9483    0.8379    0.0000 C   0  0
   -0.9517   -0.8483    0.0000 O   0  0
    0.2138   -0.9724    0.0000 C   0  0
    0.7724   -0.0103    0.0000 C   0  0
   -1.8793   -0.6552    0.0000 C   0  0
   -1.5035    1.1586    0.0000 N   0  0
   -0.3897    1.1586    0.0000 O   0  0
    0.7724   -0.6552    0.0000 C   0  0
    0.2138   -1.6138    0.0000 O   0  0
    1.3276    0.3103    0.0000 C   0  0
   -2.4379   -0.3345    0.0000 C   0  0
   -1.8793   -1.3000    0.0000 C   0  0
   -2.0552    0.8379    0.0000 C   0  0
   -0.3414   -1.9310    0.0000 C   0  0
    1.8828   -0.0069    0.0000 C   0  0
   -2.9931   -0.6552    0.0000 C   0  0
   -2.4379   -1.6172    0.0000 C   0  0
   -2.6103    1.1586    0.0000 C   0  0
    2.4379    0.3138    0.0000 C   0  0
   -2.9931   -1.3000    0.0000 C   0  0
   -3.1655    0.8379    0.0000 C   0  0
    2.9931   -0.0034    0.0000 N   0  0
    2.4414    0.9586    0.0000 O   0  0
   -3.5483   -1.6207    0.0000 O   0  0
   -3.7207    1.1586    0.0000 C   0  0
    3.5448    0.3172    0.0000 C   0  0
   -4.2759    0.8379    0.0000 N   0  0
    4.1000    0.0000    0.0000 C   0  0
   -4.8310    1.1586    0.0000 C   0  0
    4.6552    0.3207    0.0000 C   0  0
   -5.3862    0.8379    0.0000 N   0  0
   -4.8276    1.8000    0.0000 N   0  0
    5.2138    0.0000    0.0000 C   0  0
    5.7724    0.3241    0.0000 N   0  0
    6.3310    0.0034    0.0000 C   0  0
    6.8897    0.3276    0.0000 N   0  0
    6.3345   -0.6379    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  8 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
  5  7  1  0
  9 13  1  0
 22 25  2  0
M  END
> <Source_Id>
C08308

> <Synonyms>
Hordatine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hordatine B

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)NCCCCNC(=N)N)cc2[C@H]([C@@H](Oc12)c3ccc(O)cc3)C(=O)NCCCCNC(=N)N

> <MMDid>
5336

> <Molecular_Formula>
C29H40N8O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.312167

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0448    0.4931    0.0000 C   0  0
    0.0483    1.3207    0.0000 C   0  0
    0.8276    0.2345    0.0000 C   0  0
   -0.6690    0.0793    0.0000 C   0  0
    0.8379    1.5690    0.0000 N   0  0
   -0.6690    1.7379    0.0000 C   0  0
    1.3172    0.9000    0.0000 C   0  0
    1.2379   -0.4793    0.0000 C   0  0
   -1.3897    0.4931    0.0000 C   0  0
   -1.3897    1.3207    0.0000 C   0  0
    0.8276   -1.1966    0.0000 C   0  0
   -2.1034    0.0793    0.0000 O   0  0
    1.2414   -1.9138    0.0000 N   0  0
   -2.8207    0.4862    0.0000 C   0  0
    0.8310   -2.6310    0.0000 C   0  0
    1.8276   -2.4966    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C08309
HMDB02004

> <Synonyms>
5-Methoxy-N,N-dimethyltryptamine
 Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-
5-Methoxydimethyltryptamine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Methoxy-N,N-dimethyltryptamine

> <Canonical_Smiles>
COc1ccc2[nH]cc(CCN(C)C)c2c1

> <MMDid>
5337

> <Molecular_Formula>
C13H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.141913

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    0.2690   -0.6690    0.0000 C   0  0
    0.9828   -0.2586    0.0000 C   0  0
   -0.4483   -0.2586    0.0000 C   0  0
    0.2690   -1.4966    0.0000 O   0  0
    0.9828    0.5655    0.0000 C   0  0
    1.6965   -0.6690    0.0000 O   0  0
   -0.4483    0.5655    0.0000 C   0  0
   -0.4448   -1.9103    0.0000 C   0  0
    0.2690    0.9793    0.0000 C   0  0
    1.6965    0.9793    0.0000 O   0  0
    1.6965   -1.4966    0.0000 C   0  0
   -1.1621    0.9793    0.0000 C   0  0
    2.4103    0.5655    0.0000 C   0  0
   -1.8759    0.5690    0.0000 C   0  0
   -2.5897    0.9793    0.0000 N   0  0
   -3.3069    0.5759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  7  9  1  0
M  END
> <Source_Id>
C08310

> <Synonyms>
N-Methylmescaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylmescaline

> <Canonical_Smiles>
CNCCc1cc(OC)c(OC)c(OC)c1

> <MMDid>
5338

> <Molecular_Formula>
C12H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.136494

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.3483    0.2862    0.0000 C   0  0
   -0.1310   -0.5172    0.0000 C   0  0
    0.3483    0.7345    0.0000 O   0  0
   -1.0586    0.7000    0.0000 C   0  0
    0.6966   -0.5586    0.0000 C   0  0
    0.9931    0.2138    0.0000 N   0  0
   -1.7793    0.2828    0.0000 N   0  0
    1.2828   -1.1414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  6  1  0
M  END
> <Source_Id>
C08311

> <Synonyms>
Muscimol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Muscimol

> <Canonical_Smiles>
NCC1=CC(=O)NO1

> <MMDid>
5339

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.4621    0.4586    0.0000 C   0  0
   -0.4552    1.2897    0.0000 C   0  0
    0.3276    0.1966    0.0000 C   0  0
   -1.1724    0.0414    0.0000 C   0  0
    0.3345    1.5414    0.0000 N   0  0
   -1.1724    1.7000    0.0000 C   0  0
    0.8172    0.8655    0.0000 C   0  0
    0.5379   -0.6000    0.0000 C   0  0
   -1.8931    0.4586    0.0000 C   0  0
   -1.1828   -0.7862    0.0000 O   0  0
   -1.8931    1.2897    0.0000 C   0  0
    1.3379   -0.8138    0.0000 C   0  0
    1.5517   -1.6138    0.0000 N   0  0
    2.3517   -1.8276    0.0000 C   0  0
    0.9690   -2.2000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C08312

> <Synonyms>
Psilocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psilocin

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2cccc(O)c12

> <MMDid>
5340

> <Molecular_Formula>
C12H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.126263

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
    0.0448   -0.2621    0.0000 C   0  0
    0.0517    0.5759    0.0000 C   0  0
    0.8379   -0.5310    0.0000 C   0  0
   -0.6448   -0.6897    0.0000 C   0  0
   -0.6448    1.0000    0.0000 C   0  0
    0.8517    0.8241    0.0000 N   0  0
    1.3379    0.1414    0.0000 C   0  0
    0.8310   -1.3690    0.0000 C   0  0
   -1.3345   -0.2690    0.0000 C   0  0
   -1.3345    0.5793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C08313
HMDB00466
SKATOLE

> <Synonyms>
Skatole
 3-Methylindole
3-Methylindole
skatole

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Skatole

> <Canonical_Smiles>
Cc1c[nH]c2ccccc12

> <MMDid>
5341

> <Molecular_Formula>
C9H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.073499

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   21.9468  -18.6875    0.0000 C   0  0  1  0  0  0
   23.1630  -19.3814    0.0000 C   0  0  1  0  0  0
   20.7309  -19.3814    0.0000 C   0  0
   21.9468  -17.2810    0.0000 O   0  0
   24.3791  -18.6875    0.0000 C   0  0
   23.1630  -20.7879    0.0000 O   0  0
   19.5148  -18.6875    0.0000 C   0  0
   25.5950  -19.3814    0.0000 C   0  0
   18.2989  -19.3814    0.0000 C   0  0
   26.7988  -18.6875    0.0000 C   0  0
   17.0890  -18.6875    0.0000 C   0  0
   28.0148  -19.3814    0.0000 C   0  0
   15.8729  -19.3814    0.0000 C   0  0
   29.2309  -18.6875    0.0000 C   0  0
   14.6630  -18.6875    0.0000 C   0  0
   30.4470  -19.3814    0.0000 C   0  0
   13.4469  -19.3814    0.0000 C   0  0
   31.6692  -18.6875    0.0000 C   0  0
   12.2247  -18.6875    0.0000 C   0  0
   32.8791  -19.3814    0.0000 C   0  0
   11.0148  -19.3814    0.0000 O   0  0
   12.2247  -17.2810    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
C08314

> <Synonyms>
(9R,10R)-Dihydroxyoctadecanoic acid
 9,10-Dihydroxystearic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9R,10R)-Dihydroxyoctadecanoic acid

> <Canonical_Smiles>
CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O

> <MMDid>
5342

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.1310    0.1345    0.0000 C   0  0
   -0.4552   -0.2586    0.0000 C   0  0
   -1.8069   -0.2586    0.0000 C   0  0
    0.2241    0.1345    0.0000 C   0  0
   -2.4828    0.1345    0.0000 C   0  0
    1.0069    0.1345    0.0000 C   0  0
   -3.1552   -0.2586    0.0000 C   0  0
    1.6828   -0.2552    0.0000 C   0  0
   -3.8310    0.1345    0.0000 C   0  0
    2.3586    0.1379    0.0000 C   0  0
   -4.5103   -0.2586    0.0000 C   0  0
    3.0345   -0.2517    0.0000 C   0  0
   -5.1862    0.1345    0.0000 C   0  0
    3.7069    0.1414    0.0000 C   0  0
   -5.8621   -0.2586    0.0000 O   0  0
   -5.1862    0.9172    0.0000 O   0  0
    4.3828   -0.2517    0.0000 C   0  0
    5.0621    0.1414    0.0000 C   0  0
    5.7379   -0.2517    0.0000 C   0  0
    6.4138    0.1414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C08315
LMFA01030147

> <Synonyms>
(9Z,11E,13E)-Octadecatrienoic acid
 (9Z,11E,13E)-9,11,13-Octadecatrienoic acid
 alpha-Eleostearic acid
LMFA01030147

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(9Z,11E,13E)-Octadecatrienoic acid

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
5343

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   -1.4517   -0.2034    0.0000 C   0  0
   -0.8931    0.1207    0.0000 C   0  0
   -2.0069    0.1207    0.0000 C   0  0
   -0.3379   -0.2034    0.0000 C   0  0
   -2.5621   -0.2034    0.0000 C   0  0
    0.2172    0.1207    0.0000 C   0  0
   -3.1172    0.1207    0.0000 C   0  0
    0.7724   -0.2034    0.0000 C   0  0
   -3.6759   -0.2034    0.0000 C   0  0
    1.3310    0.1207    0.0000 C   0  0
   -4.2310    0.1207    0.0000 C   0  0
    1.9207    0.1241    0.0000 C   0  0
   -4.7897   -0.2034    0.0000 C   0  0
    2.4793   -0.2000    0.0000 C   0  0
   -5.3483    0.1207    0.0000 C   0  0
    3.0379    0.1241    0.0000 C   0  0
   -5.9035   -0.2034    0.0000 O   0  0
   -5.3483    0.7655    0.0000 O   0  0
    3.5931   -0.2000    0.0000 C   0  0
    4.1483    0.1241    0.0000 C   0  0
    4.7069   -0.2000    0.0000 C   0  0
    5.2655    0.1241    0.0000 C   0  0
    5.8172   -0.2000    0.0000 C   0  0
    6.3724    0.1172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C08316
LMFA01030089

> <Synonyms>
(13Z)-Docosenoic acid
 Erucic acid
 cis-13-Docosenoic acid
LMFA01030089

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(13Z)-Docosenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
5344

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -1.5310   -0.2759    0.0000 C   0  0
   -0.8138    0.1379    0.0000 C   0  0
   -2.2483    0.1379    0.0000 C   0  0
   -0.0931   -0.2759    0.0000 C   0  0
   -2.9690   -0.2759    0.0000 C   0  0
    0.6207    0.1379    0.0000 C   0  0
   -3.6862    0.1379    0.0000 C   0  0
    1.3379   -0.2759    0.0000 C   0  0
   -4.4069   -0.2759    0.0000 O   0  0
   -3.6862    0.9690    0.0000 O   0  0
    2.0586    0.1379    0.0000 C   0  0
    2.7759   -0.2759    0.0000 C   0  0
    3.4966    0.1379    0.0000 C   0  0
    4.2138   -0.2759    0.0000 C   0  0
    4.9310    0.1379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C08317
HMDB02059
LMFA01050039
DB03704

> <Synonyms>
12-Hydroxydodecanoic acid
 omega-Hydroxydodecanoic acid
12-Hydroxydodecanoic acid
LMFA01050039
12-Hydroxydodecanoic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
12-Hydroxydodecanoic acid

> <Canonical_Smiles>
OCCCCCCCCCCCC(=O)O

> <MMDid>
5345

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   -1.1345    0.1828    0.0000 C   0  0
   -0.4655   -0.2034    0.0000 C   0  0  2  0  0  0
   -1.8069   -0.2034    0.0000 C   0  0
    0.2069    0.1828    0.0000 C   0  0
   -0.4655   -0.9724    0.0000 O   0  0
   -2.4759    0.1828    0.0000 C   0  0
    1.0138    0.1828    0.0000 C   0  0
   -3.1483   -0.2034    0.0000 C   0  0
    1.6828   -0.2034    0.0000 C   0  0
   -3.8172    0.1828    0.0000 C   0  0
    2.3517    0.1828    0.0000 C   0  0
   -4.4862   -0.2034    0.0000 C   0  0
    3.1138    0.1862    0.0000 C   0  0
   -5.1586    0.1828    0.0000 C   0  0
    3.7828   -0.2000    0.0000 C   0  0
   -5.8276   -0.2034    0.0000 O   0  0
   -5.1586    0.9552    0.0000 O   0  0
    4.4483    0.1862    0.0000 C   0  0
    5.1138   -0.2000    0.0000 C   0  0
    5.7828    0.1862    0.0000 C   0  0
    6.4483   -0.2000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C08318

> <Synonyms>
(9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid
 Laetisaric acid
 8-Hydroxylinoleic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/[C@H](O)CCCCCCC(=O)O

> <MMDid>
5346

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   -3.0069   -0.2069    0.0000 C   0  0
   -2.3345    0.1828    0.0000 C   0  0
   -3.6828    0.1828    0.0000 C   0  0
   -3.0069   -0.9897    0.0000 O   0  0
   -1.6552   -0.2069    0.0000 C   0  0
   -4.3586   -0.2069    0.0000 C   0  0
   -0.9793    0.1828    0.0000 C   0  0
   -5.0345    0.1828    0.0000 C   0  0
   -0.3034   -0.2069    0.0000 C   0  0
   -5.7103   -0.2069    0.0000 O   0  0
   -5.0345    0.9655    0.0000 O   0  0
    0.3724    0.1828    0.0000 C   0  0
    1.1552    0.1828    0.0000 C   0  0
    1.8310   -0.2034    0.0000 C   0  0
    2.5103    0.1862    0.0000 C   0  0
    3.1862   -0.2000    0.0000 C   0  0
    3.8586    0.1897    0.0000 C   0  0
    4.5345   -0.2000    0.0000 C   0  0
    5.2103    0.1897    0.0000 C   0  0
    5.8862   -0.2000    0.0000 C   0  0
    6.5655    0.1897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C08319
LMFA01060175

> <Synonyms>
(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid
 4-Oxo-9,11,13-octadecatrienoic acid
 4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid
 alpha-Licanic acid
LMFA01060175

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(=O)O

> <MMDid>
5347

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -0.1828   -0.1828    0.0000 C   0  0
    0.7207   -0.1897    0.0000 C   0  0
    0.2966   -0.9379    0.0000 C   0  0
   -0.8966    0.2241    0.0000 C   0  0
    1.4345    0.2172    0.0000 C   0  0
   -1.6035   -0.1862    0.0000 C   0  0
    2.1379   -0.1897    0.0000 C   0  0
   -2.3069    0.2241    0.0000 C   0  0
    2.8414    0.2172    0.0000 C   0  0
   -3.0103   -0.1862    0.0000 C   0  0
    3.5483   -0.1897    0.0000 C   0  0
   -3.7172    0.2241    0.0000 C   0  0
    4.2552    0.2172    0.0000 C   0  0
   -4.4207   -0.1862    0.0000 C   0  0
    4.9586   -0.1897    0.0000 C   0  0
   -5.1276    0.2241    0.0000 C   0  0
    5.6621    0.2172    0.0000 C   0  0
   -5.8414   -0.1862    0.0000 O   0  0
   -5.1276    1.0379    0.0000 O   0  0
    6.3759   -0.1897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
  2  3  1  0
M  END
> <Source_Id>
C08321
LMFA01140002

> <Synonyms>
Malvalic acid
LMFA01140002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Malvalic acid

> <Canonical_Smiles>
CCCCCCCCC1=C(CCCCCCC(=O)O)C1

> <MMDid>
5348

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910582D

 26 25  0  0  0  0            999 V2000
   -1.8448   -0.1828    0.0000 C   0  0
   -1.3345    0.1138    0.0000 C   0  0
   -2.3483    0.1138    0.0000 C   0  0
   -0.8241   -0.1828    0.0000 C   0  0
   -2.8586   -0.1828    0.0000 C   0  0
   -0.3172    0.1138    0.0000 C   0  0
   -3.3690    0.1138    0.0000 C   0  0
    0.1931   -0.1828    0.0000 C   0  0
   -3.8759   -0.1828    0.0000 C   0  0
    0.7034    0.1138    0.0000 C   0  0
   -4.3862    0.1138    0.0000 C   0  0
    1.2138   -0.1828    0.0000 C   0  0
   -4.8966   -0.1828    0.0000 C   0  0
    1.7207    0.1138    0.0000 C   0  0
   -5.4069    0.1138    0.0000 C   0  0
    2.2931    0.1138    0.0000 C   0  0
   -5.9103   -0.1828    0.0000 O   0  0
   -5.4069    0.7000    0.0000 O   0  0
    2.8000   -0.1828    0.0000 C   0  0
    3.3069    0.1138    0.0000 C   0  0
    3.8172   -0.1828    0.0000 C   0  0
    4.3276    0.1138    0.0000 C   0  0
    4.8379   -0.1828    0.0000 C   0  0
    5.3448    0.1138    0.0000 C   0  0
    5.8552   -0.1828    0.0000 C   0  0
    6.3655    0.1138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C08323
HMDB02368
LMFA01030092

> <Synonyms>
(15Z)-Tetracosenoic acid
 Nervonic acid
 (Z)-15-Tetracosenoic acid
Nervonic acid
LMFA01030092

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(15Z)-Tetracosenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O

> <MMDid>
5349

> <Molecular_Formula>
C24H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.34978

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    0.9793    0.6241    0.0000 C   0  0
    1.6897    1.0172    0.0000 C   0  0
    0.1759    0.6241    0.0000 O   0  0
    0.9690   -0.1862    0.0000 C   0  0
    0.9862    1.4310    0.0000 C   0  0
    2.3828    0.6069    0.0000 C   0  0
    1.6931    1.8276    0.0000 O   0  0
   -0.9207   -0.0345    0.0000 C   0  0  2  0  0  0
    1.6655   -0.6000    0.0000 N   0  0
    0.2586   -0.5724    0.0000 O   0  0
    0.9931    2.2414    0.0000 N   0  0
    2.3724   -0.2034    0.0000 C   0  0
    2.3931    2.2310    0.0000 C   0  0
   -1.6276    0.3552    0.0000 O   0  0
   -0.9103   -0.8448    0.0000 C   0  0  1  0  0  0
    1.6483   -1.4069    0.0000 C   0  0
    3.0586   -0.6172    0.0000 O   0  0
   -2.3241   -0.0586    0.0000 C   0  0  1  0  0  0
   -1.5966   -1.2552    0.0000 C   0  0  2  0  0  0
   -0.2103   -1.2379    0.0000 O   0  0
   -2.3034   -0.8655    0.0000 C   0  0  2  0  0  0
   -3.0379    0.3345    0.0000 C   0  0
   -1.5966   -2.0621    0.0000 O   0  0
   -3.0069   -1.2759    0.0000 O   0  0
   -3.7241   -0.0793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  8  3  1  1
  4  9  1  0
  4 10  1  0
  5 11  3  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  6
 18 21  1  0
 18 22  1  1
 19 23  1  1
 21 24  1  6
 22 25  1  0
  9 12  1  0
 19 21  1  0
M  END
> <Source_Id>
C08324

> <Synonyms>
Acalyphin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acalyphin

> <Canonical_Smiles>
COC1=CC(=O)N(C)C(O)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C#N

> <MMDid>
5350

> <Molecular_Formula>
C14H20N2O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.116883

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    1.2276    0.5069    0.0000 C   0  0  1  0  0  0
    0.5069    0.9207    0.0000 O   0  0
    1.9414    0.9207    0.0000 O   0  0
    1.2276   -0.3207    0.0000 C   0  0  1  0  0  0
   -0.2034    0.5069    0.0000 C   0  0  1  0  0  0
    2.6517    0.5069    0.0000 C   0  0  2  0  0  0
    0.5069   -0.7345    0.0000 C   0  0  2  0  0  0
    1.9414   -0.7345    0.0000 O   0  0
   -0.2034   -0.3207    0.0000 C   0  0  2  0  0  0
   -0.9207    0.9207    0.0000 C   0  0
    3.3448    0.9448    0.0000 C   0  0
    2.6793   -0.3172    0.0000 C   0  0
    0.5069   -1.5621    0.0000 O   0  0
   -0.9207   -0.7345    0.0000 O   0  0
   -1.5517    0.3828    0.0000 O   0  0
    3.3103    1.7690    0.0000 C   0  0
    4.0759    0.5655    0.0000 C   0  0
    2.7103   -1.1414    0.0000 N   0  0
   -2.2655   -0.0345    0.0000 C   0  0  2  0  0  0
    4.0069    2.2138    0.0000 C   0  0
    4.7724    1.0069    0.0000 C   0  0
   -2.9897    0.3793    0.0000 O   0  0
   -2.2655   -0.8621    0.0000 C   0  0  1  0  0  0
    4.7379    1.8276    0.0000 C   0  0
   -3.7000   -0.0379    0.0000 C   0  0  1  0  0  0
   -2.9897   -1.2759    0.0000 C   0  0  2  0  0  0
   -1.5552   -1.2759    0.0000 O   0  0
   -3.7000   -0.8621    0.0000 C   0  0  2  0  0  0
   -4.4172    0.3793    0.0000 C   0  0
   -2.9897   -2.1034    0.0000 O   0  0
   -4.4172   -1.2759    0.0000 O   0  0
   -5.0483   -0.1586    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  1  6
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  3  0
 19 15  1  1
 16 20  1  0
 17 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 23 26  1  0
 23 27  1  6
 25 28  1  0
 25 29  1  1
 26 30  1  1
 28 31  1  6
 29 32  1  0
  7  9  1  0
 21 24  1  0
 26 28  1  0
M  END
> <Source_Id>
C08325

> <Synonyms>
Amygdalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amygdalin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5351

> <Molecular_Formula>
C20H27NO11

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.158414

$$$$

  SciTegic01210910582D

 61 66  0  0  0  0            999 V2000
    3.8931    0.6586    0.0000 C   0  0  1  0  0  0
    3.4621    0.9103    0.0000 O   0  0
    4.3172    0.9103    0.0000 O   0  0
    3.8931    0.1690    0.0000 C   0  0  1  0  0  0
    3.0379    0.6586    0.0000 C   0  0  2  0  0  0
    4.7414    0.6586    0.0000 C   0  0  1  0  0  0
    3.4621   -0.0793    0.0000 C   0  0  2  0  0  0
    4.3172   -0.0793    0.0000 O   0  0
    2.6103    0.9103    0.0000 C   0  0
    3.0379    0.1690    0.0000 C   0  0  2  0  0  0
    5.1586    0.9241    0.0000 C   0  0
    4.7621    0.1724    0.0000 C   0  0
    3.4621   -0.5724    0.0000 O   0  0
    2.2345    0.5897    0.0000 O   0  0
    2.6103   -0.0793    0.0000 O   0  0
    5.1345    1.4172    0.0000 C   0  0
    5.6000    0.7000    0.0000 C   0  0
    4.7828   -0.3207    0.0000 N   0  0
    1.8069    0.3379    0.0000 C   0  0  1  0  0  0
    5.5552    1.6828    0.0000 C   0  0
    6.0103    0.9586    0.0000 C   0  0
    1.8069   -0.1552    0.0000 C   0  0  1  0  0  0
    1.3793    0.5862    0.0000 O   0  0
    5.9897    1.4517    0.0000 C   0  0
    1.3793   -0.4034    0.0000 C   0  0  2  0  0  0
    2.2310   -0.4034    0.0000 O   0  0
    0.9517    0.3379    0.0000 C   0  0
    0.9517   -0.1552    0.0000 C   0  0  1  0  0  0
    1.3793   -0.8966    0.0000 O   0  0
    0.5241   -0.4034    0.0000 O   0  0
    0.0966   -0.1586    0.0000 C   0  0
   -0.3276   -0.4034    0.0000 C   0  0
    0.0966    0.3345    0.0000 O   0  0
   -0.7517   -0.1586    0.0000 C   0  0
   -1.1828   -0.4000    0.0000 C   0  0
   -1.1897    0.0897    0.0000 C   0  0
   -1.6035   -0.6552    0.0000 C   0  0
   -1.6207    0.3310    0.0000 C   0  0
   -2.0379   -0.4172    0.0000 C   0  0
   -2.0448    0.0759    0.0000 C   0  0
   -2.4759    0.3241    0.0000 O   0  0
   -2.9000    0.0759    0.0000 C   0  0  2  0  0  0
   -3.3310    0.3241    0.0000 O   0  0
   -2.9000   -0.4172    0.0000 C   0  0  1  0  0  0
   -3.7586    0.0759    0.0000 C   0  0  2  0  0  0
   -3.3310   -0.6655    0.0000 C   0  0  2  0  0  0
   -2.4759   -0.6655    0.0000 O   0  0
   -4.1828    0.3241    0.0000 C   0  0
   -3.7586   -0.4172    0.0000 C   0  0  2  0  0  0
   -3.3310   -1.1621    0.0000 O   0  0
   -4.5586    0.0000    0.0000 O   0  0
   -4.1828   -0.6655    0.0000 O   0  0
   -4.9828   -0.2483    0.0000 C   0  0  1  0  0  0
   -4.9828   -0.7414    0.0000 C   0  0  1  0  0  0
   -5.4207    0.0000    0.0000 O   0  0
   -5.4207   -0.9897    0.0000 C   0  0  2  0  0  0
   -4.5586   -0.9897    0.0000 O   0  0
   -5.8414   -0.2483    0.0000 C   0  0
   -5.8414   -0.7414    0.0000 C   0  0  1  0  0  0
   -5.4207   -1.4828    0.0000 O   0  0
   -6.2655   -0.9897    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  6
 11 16  2  0
 11 17  1  0
 12 18  3  0
 19 14  1  1
 16 20  1  0
 17 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 22 26  1  6
 23 27  1  0
 25 28  1  0
 25 29  1  1
 28 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 42 41  1  1
 42 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  1  1
 45 49  1  0
 46 50  1  1
 48 51  1  0
 49 52  1  6
 53 51  1  1
 53 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  1  6
 55 58  1  0
 56 59  1  0
 56 60  1  1
 59 61  1  6
  7 10  1  0
 21 24  1  0
 27 28  1  0
 39 40  1  0
 46 49  1  0
 58 59  1  0
M  END
> <Source_Id>
C08326

> <Synonyms>
Anthemis glycoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthemis glycoside A

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
5352

> <Molecular_Formula>
C39H49NO21

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.279714

$$$$

  SciTegic01210910582D

 52 56  0  0  1  0            999 V2000
    3.4310    0.6276    0.0000 C   0  0  1  0  0  0
    2.9276    0.9172    0.0000 O   0  0
    3.9207    0.9172    0.0000 O   0  0
    3.4310    0.0552    0.0000 C   0  0  1  0  0  0
    2.4379    0.6276    0.0000 C   0  0  2  0  0  0
    4.4172    0.6345    0.0000 C   0  0  1  0  0  0
    2.9276   -0.2310    0.0000 C   0  0  2  0  0  0
    3.9207   -0.2310    0.0000 O   0  0
    1.9414    0.9172    0.0000 C   0  0
    2.4379    0.0552    0.0000 C   0  0  2  0  0  0
    4.9103    0.9207    0.0000 C   0  0
    4.4138    0.0621    0.0000 C   0  0
    2.9276   -0.8069    0.0000 O   0  0
    1.5035    0.5414    0.0000 O   0  0
    1.9414   -0.2310    0.0000 O   0  0
    5.4035    0.6379    0.0000 C   0  0
    4.9034    1.4897    0.0000 C   0  0
    4.4103   -0.5069    0.0000 N   0  0
    1.0069    0.2517    0.0000 C   0  0  1  0  0  0
    5.8965    0.9241    0.0000 C   0  0
    5.3965    1.7793    0.0000 C   0  0
    1.0069   -0.3207    0.0000 C   0  0  1  0  0  0
    0.5103    0.5414    0.0000 O   0  0
    5.8931    1.4966    0.0000 C   0  0
    0.5103   -0.6069    0.0000 C   0  0  2  0  0  0
    1.5035   -0.6069    0.0000 O   0  0
    0.0138    0.2517    0.0000 C   0  0
    0.0138   -0.3207    0.0000 C   0  0  1  0  0  0
    0.5103   -1.1793    0.0000 O   0  0
   -0.4828   -0.6103    0.0000 O   0  0
   -0.9759   -0.3241    0.0000 C   0  0
   -1.4655   -0.6103    0.0000 C   0  0
   -0.9793    0.2483    0.0000 O   0  0
   -1.9621   -0.3241    0.0000 C   0  0
   -2.4586   -0.6069    0.0000 C   0  0
   -2.4724   -0.0345    0.0000 C   0  0
   -2.9517   -0.9000    0.0000 C   0  0
   -2.9690    0.2414    0.0000 C   0  0
   -3.4517   -0.6241    0.0000 C   0  0
   -3.4621   -0.0517    0.0000 C   0  0
   -3.9586    0.2345    0.0000 O   0  0
   -4.4552   -0.0517    0.0000 C   0  0  2  0  0  0
   -4.9517    0.2345    0.0000 O   0  0
   -4.4552   -0.6276    0.0000 C   0  0  1  0  0  0
   -5.4448   -0.0517    0.0000 C   0  0  1  0  0  0
   -4.9517   -0.9138    0.0000 C   0  0  2  0  0  0
   -3.9586   -0.9138    0.0000 O   0  0
   -5.4448   -0.6276    0.0000 C   0  0  2  0  0  0
   -5.9414    0.2345    0.0000 C   0  0
   -4.9517   -1.4862    0.0000 O   0  0
   -5.9414   -0.9138    0.0000 O   0  0
   -6.3793   -0.1379    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  6
 11 16  2  0
 11 17  1  0
 12 18  3  0
 19 14  1  1
 16 20  1  0
 17 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 22 26  1  6
 23 27  1  0
 25 28  1  0
 25 29  1  1
 28 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 42 41  1  1
 42 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  1  0
 45 49  1  1
 46 50  1  1
 48 51  1  6
 49 52  1  0
  7 10  1  0
 21 24  1  0
 27 28  1  0
 39 40  1  0
 46 48  1  0
M  END
> <Source_Id>
C08327

> <Synonyms>
Anthemis glycoside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthemis glycoside B

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](O[C@H](C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5353

> <Molecular_Formula>
C34H41NO17

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.237454

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -0.2414    0.3552    0.0000 C   0  0  2  0  0  0
   -0.9586    0.7483    0.0000 O   0  0
   -0.2310   -0.4690    0.0000 C   0  0  1  0  0  0
    0.4793    0.7759    0.0000 O   0  0
   -1.6690    0.3310    0.0000 C   0  0  1  0  0  0
   -0.9276   -0.8862    0.0000 C   0  0  2  0  0  0
    0.4793   -0.8690    0.0000 O   0  0
    1.2069    0.3586    0.0000 C   0  0  1  0  0  0
   -1.6483   -0.4897    0.0000 C   0  0  2  0  0  0
   -2.3897    0.7276    0.0000 C   0  0
   -0.9276   -1.7069    0.0000 O   0  0
    1.9276    0.7759    0.0000 C   0  0
    1.2000   -0.4793    0.0000 C   0  0
   -2.3586   -0.9069    0.0000 O   0  0
   -3.0897    0.3103    0.0000 O   0  0
    2.6517    0.3586    0.0000 C   0  0
    1.9207    1.6138    0.0000 C   0  0
    1.1966   -1.3172    0.0000 N   0  0
    3.3759    0.7759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  1
  9 14  1  6
 10 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  3  0
 16 19  1  0
  6  9  1  0
M  END
> <Source_Id>
C08328

> <Synonyms>
Cardiospermin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cardiospermin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H](C#N)C(=C)CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5354

> <Molecular_Formula>
C11H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.100504

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    1.2897    0.4138    0.0000 C   0  0  2  0  0  0
    0.5690    0.8276    0.0000 O   0  0
    1.9690   -0.0828    0.0000 C   0  0
    1.5517    1.2103    0.0000 C   0  0
    1.2862   -0.4241    0.0000 C   0  0
   -0.1517    0.4034    0.0000 C   0  0  2  0  0  0
    2.6517    0.4138    0.0000 C   0  0
    2.3897    1.2103    0.0000 C   0  0
    1.2828   -1.2621    0.0000 N   0  0
   -0.8724    0.8000    0.0000 O   0  0
   -0.1414   -0.4172    0.0000 C   0  0  1  0  0  0
   -1.5759    0.3759    0.0000 C   0  0  1  0  0  0
   -0.8414   -0.8379    0.0000 C   0  0  2  0  0  0
    0.5655   -0.8207    0.0000 O   0  0
   -1.5552   -0.4379    0.0000 C   0  0  2  0  0  0
   -2.3034    0.7793    0.0000 C   0  0
   -0.8414   -1.6552    0.0000 O   0  0
   -2.2724   -0.8586    0.0000 O   0  0
   -3.0000    0.3552    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  3  7  1  0
  4  8  2  0
  5  9  3  0
  6 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  1
 13 17  1  1
 15 18  1  6
 16 19  1  0
  7  8  1  0
 13 15  1  0
M  END
> <Source_Id>
C08329

> <Synonyms>
Deidaclin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deidaclin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@]2(CCC=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5355

> <Molecular_Formula>
C12H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.105589

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.8690    0.6103    0.0000 C   0  0  2  0  0  0
   -0.1448    1.0276    0.0000 O   0  0
   -1.5862    1.0103    0.0000 O   0  0
   -0.8586   -0.2103    0.0000 C   0  0  1  0  0  0
    0.5828    0.6069    0.0000 C   0  0
   -2.2966    0.5862    0.0000 C   0  0  1  0  0  0
   -1.5552   -0.6241    0.0000 C   0  0  2  0  0  0
   -0.1483   -0.6069    0.0000 O   0  0
    1.3069    1.0276    0.0000 C   0  0
    0.5828   -0.2276    0.0000 C   0  0
   -2.2724   -0.2310    0.0000 C   0  0  2  0  0  0
   -3.0172    0.9897    0.0000 C   0  0
   -1.5552   -1.4448    0.0000 O   0  0
    2.0276    0.6103    0.0000 C   0  0
    1.3103   -0.6448    0.0000 C   0  0
   -2.9862   -0.6448    0.0000 O   0  0
   -3.7172    0.5655    0.0000 O   0  0
    2.0310   -0.2276    0.0000 C   0  0
    2.7517   -0.6483    0.0000 C   0  0  3  0  0  0
    3.4724   -0.2310    0.0000 C   0  0
    2.7483   -1.4828    0.0000 O   0  0
    4.2000    0.1897    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  2  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  4
 20 22  3  0
  7 11  1  0
 15 18  2  0
M  END
> <Source_Id>
C08330

> <Synonyms>
p-Glucosyloxymandelonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Glucosyloxymandelonitrile

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5356

> <Molecular_Formula>
C14H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.100504

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    1.0379    0.4586    0.0000 C   0  0  2  0  0  0
    0.3138    0.8724    0.0000 O   0  0
    1.7138   -0.0379    0.0000 C   0  0  1  0  0  0
    1.2966    1.2552    0.0000 C   0  0
    1.0310   -0.3793    0.0000 C   0  0
   -0.4069    0.4483    0.0000 C   0  0  2  0  0  0
    2.3966    0.4586    0.0000 C   0  0  2  0  0  0
    1.7069   -0.8759    0.0000 O   0  0
    2.1345    1.2552    0.0000 C   0  0
    1.0276   -1.2172    0.0000 N   0  0
   -1.1241    0.8414    0.0000 O   0  0
   -0.3966   -0.3724    0.0000 C   0  0  1  0  0  0
    3.1207    0.0379    0.0000 O   0  0
   -1.8310    0.4207    0.0000 C   0  0  1  0  0  0
   -1.0931   -0.7931    0.0000 C   0  0  2  0  0  0
    0.3138   -0.7759    0.0000 O   0  0
   -1.8103   -0.3931    0.0000 C   0  0  2  0  0  0
   -2.5552    0.8207    0.0000 C   0  0
   -1.0931   -1.6103    0.0000 O   0  0
   -2.5241   -0.8138    0.0000 O   0  0
   -3.2552    0.4000    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  3  0
  6 11  1  0
  6 12  1  0
  7 13  1  6
 11 14  1  0
 12 15  1  0
 12 16  1  6
 14 17  1  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
  7  9  1  0
 15 17  1  0
M  END
> <Source_Id>
C08331

> <Synonyms>
Gynocardin
 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gynocardin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@]2(C=C[C@H](O)[C@H]2O)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5357

> <Molecular_Formula>
C12H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.095419

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.0517    0.3966    0.0000 C   0  0  2  0  0  0
   -0.7724    0.7897    0.0000 O   0  0
   -0.0414   -0.4276    0.0000 C   0  0  1  0  0  0
    0.6690    0.8172    0.0000 O   0  0
   -1.4828    0.3724    0.0000 C   0  0  1  0  0  0
   -0.7414   -0.8448    0.0000 C   0  0  2  0  0  0
    0.6655   -0.8276    0.0000 O   0  0
    1.3931    0.4034    0.0000 C   0  0  1  0  0  0
   -1.4552   -0.4483    0.0000 C   0  0  2  0  0  0
   -2.2034    0.7690    0.0000 C   0  0
   -0.7414   -1.6655    0.0000 O   0  0
    2.1172    0.8172    0.0000 C   0  0
    1.3897   -0.4345    0.0000 C   0  0
   -2.1724   -0.8655    0.0000 O   0  0
   -2.9035    0.3517    0.0000 O   0  0
    2.8379    0.4034    0.0000 C   0  0
    2.1138    1.6552    0.0000 C   0  0
    1.3828   -1.2724    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  1
  9 14  1  6
 10 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  3  0
  6  9  1  0
M  END
> <Source_Id>
C08332

> <Synonyms>
Heterodendrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heterodendrin

> <Canonical_Smiles>
CC(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
5358

> <Molecular_Formula>
C11H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.121239

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.4517    0.7241    0.0000 C   0  0  2  0  0  0
    1.1621    1.1379    0.0000 O   0  0
   -0.2655    1.1379    0.0000 C   0  0
    0.4517   -0.1034    0.0000 C   0  0  2  0  0  0
    1.8828    0.7241    0.0000 C   0  0  2  0  0  0
   -0.8966    0.6000    0.0000 O   0  0
    1.1621   -0.5172    0.0000 C   0  0  1  0  0  0
   -0.2655   -0.5172    0.0000 O   0  0
    1.8828   -0.1034    0.0000 C   0  0  1  0  0  0
    2.5966    1.1379    0.0000 O   0  0
   -1.6103    0.1828    0.0000 C   0  0  2  0  0  0
    1.1621   -1.3448    0.0000 O   0  0
    2.5966   -0.5172    0.0000 O   0  0
    3.3069    0.7276    0.0000 C   0  0
   -2.3345    0.5966    0.0000 O   0  0
   -1.6103   -0.6448    0.0000 C   0  0  1  0  0  0
    3.3000   -0.0966    0.0000 C   0  0
    4.0138    1.1414    0.0000 C   0  0
    3.3000    1.5552    0.0000 C   0  0
   -3.0448    0.1793    0.0000 C   0  0  1  0  0  0
   -2.3345   -1.0586    0.0000 C   0  0  2  0  0  0
   -0.9000   -1.0586    0.0000 O   0  0
    3.2966   -0.9207    0.0000 N   0  0
   -3.0448   -0.6448    0.0000 C   0  0  2  0  0  0
   -3.7621    0.5966    0.0000 C   0  0
   -2.3345   -1.8862    0.0000 O   0  0
   -3.7621   -1.0586    0.0000 O   0  0
   -4.3931    0.0586    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  3  0
 20 24  1  0
 20 25  1  1
 21 26  1  1
 24 27  1  6
 25 28  1  0
  7  9  1  0
 21 24  1  0
M  END
> <Source_Id>
C08333

> <Synonyms>
Linustatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linustatin

> <Canonical_Smiles>
CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
5359

> <Molecular_Formula>
C16H27NO11

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.158414

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.0552    0.4862    0.0000 C   0  0  2  0  0  0
   -0.7724    0.8862    0.0000 O   0  0
   -0.0448   -0.3345    0.0000 C   0  0  1  0  0  0
    0.6655    0.9138    0.0000 O   0  0
   -1.4828    0.4621    0.0000 C   0  0  1  0  0  0
   -0.7414   -0.7517    0.0000 C   0  0  2  0  0  0
    0.6655   -0.7345    0.0000 O   0  0
    1.3931    0.4931    0.0000 C   0  0  2  0  0  0
   -1.4586   -0.3552    0.0000 C   0  0  2  0  0  0
   -2.2034    0.8655    0.0000 C   0  0
   -0.7414   -1.5690    0.0000 O   0  0
    2.1172    0.9138    0.0000 C   0  0
    1.3862   -0.3448    0.0000 C   0  0
    2.1069    0.0828    0.0000 C   0  0
   -2.1724   -0.7724    0.0000 O   0  0
   -2.9035    0.4414    0.0000 O   0  0
    2.8379    0.4931    0.0000 C   0  0
    1.3828   -1.1828    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  6
  8 14  1  1
  9 15  1  6
 10 16  1  0
 12 17  1  0
 13 18  3  0
  6  9  1  0
M  END
> <Source_Id>
C08334

> <Synonyms>
Lotaustralin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lotaustralin

> <Canonical_Smiles>
CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
5360

> <Molecular_Formula>
C11H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.121239

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    0.9103    0.5138    0.0000 C   0  0  1  0  0  0
    0.1897    0.9276    0.0000 O   0  0
    1.6241    0.9276    0.0000 O   0  0
    0.9103   -0.3138    0.0000 C   0  0  1  0  0  0
   -0.5207    0.5138    0.0000 C   0  0  1  0  0  0
    2.3345    0.5172    0.0000 C   0  0  2  0  0  0
    0.1897   -0.7276    0.0000 C   0  0  2  0  0  0
    1.6241   -0.7276    0.0000 O   0  0
   -0.5207   -0.3138    0.0000 C   0  0  2  0  0  0
   -1.2379    0.9276    0.0000 C   0  0
    3.0310    0.9517    0.0000 C   0  0
    2.3655   -0.3103    0.0000 C   0  0
    0.1897   -1.5552    0.0000 O   0  0
   -1.2379   -0.7276    0.0000 O   0  0
   -1.8690    0.3897    0.0000 O   0  0
    2.9966    1.7793    0.0000 C   0  0
    3.7586    0.5724    0.0000 C   0  0
    2.3931   -1.1345    0.0000 N   0  0
   -2.5828   -0.0276    0.0000 C   0  0  1  0  0  0
    3.6931    2.2207    0.0000 C   0  0
    4.4552    1.0138    0.0000 C   0  0
   -2.5828   -0.8552    0.0000 C   0  0  1  0  0  0
   -3.3069    0.3862    0.0000 O   0  0
    4.4241    1.8345    0.0000 C   0  0
   -3.3069   -1.2690    0.0000 C   0  0  2  0  0  0
   -1.8724   -1.2690    0.0000 O   0  0
   -4.0172   -0.0310    0.0000 C   0  0
   -4.0172   -0.8552    0.0000 C   0  0  1  0  0  0
   -3.3069   -2.0966    0.0000 O   0  0
   -4.7345   -1.2690    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  1  6
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  3  0
 19 15  1  1
 16 20  1  0
 17 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 22 26  1  6
 23 27  1  0
 25 28  1  0
 25 29  1  1
 28 30  1  6
  7  9  1  0
 21 24  1  0
 27 28  1  0
M  END
> <Source_Id>
C08335

> <Synonyms>
Lucumin
 Benzeneacetonitrile,alpha-((6-O-beta-D-xylopyranosyl-beta-D- glucopyranosyl)oxy)-,(R)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lucumin

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
5361

> <Molecular_Formula>
C19H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.147849

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    1.6965    0.7414    0.0000 C   0  0  2  0  0  0
    0.9724    1.1552    0.0000 O   0  0
    1.6965   -0.0862    0.0000 C   0  0  1  0  0  0
    2.4103    1.1552    0.0000 O   0  0
    0.2655    0.7414    0.0000 C   0  0  2  0  0  0
    0.9724   -0.5000    0.0000 C   0  0  2  0  0  0
    2.4103   -0.5000    0.0000 O   0  0
    3.1172    0.7414    0.0000 C   0  0  2  0  0  0
   -0.4552    1.1552    0.0000 C   0  0
    0.2655   -0.0862    0.0000 C   0  0  2  0  0  0
    0.9724   -1.3276    0.0000 O   0  0
    3.8310    1.1552    0.0000 C   0  0
    3.1103   -0.0828    0.0000 C   0  0
    3.8241    0.3276    0.0000 C   0  0
   -1.0828    0.6172    0.0000 O   0  0
   -0.4552   -0.5000    0.0000 O   0  0
    4.5448    0.7414    0.0000 C   0  0
    3.1103   -0.9069    0.0000 N   0  0
   -1.7966    0.2000    0.0000 C   0  0  2  0  0  0
   -2.5241    0.6138    0.0000 O   0  0
   -1.7966   -0.6276    0.0000 C   0  0  1  0  0  0
   -3.2345    0.1966    0.0000 C   0  0  1  0  0  0
   -2.5241   -1.0414    0.0000 C   0  0  2  0  0  0
   -1.0897   -1.0414    0.0000 O   0  0
   -3.2345   -0.6276    0.0000 C   0  0  2  0  0  0
   -3.9483    0.6138    0.0000 C   0  0
   -2.5241   -1.8690    0.0000 O   0  0
   -3.9483   -1.0414    0.0000 O   0  0
   -4.5828    0.0759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  1
  5 10  1  0
  6 11  1  1
  8 12  1  0
  8 13  1  6
  8 14  1  1
  9 15  1  0
 10 16  1  6
 12 17  1  0
 13 18  3  0
 19 15  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
  6 10  1  0
 23 25  1  0
M  END
> <Source_Id>
C08336

> <Synonyms>
Neolinustatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neolinustatin

> <Canonical_Smiles>
CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
5362

> <Molecular_Formula>
C17H29NO11

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.174064

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    1.3759    0.7000    0.0000 C   0  0  2  0  0  0
    0.6552    1.1138    0.0000 O   0  0
    1.3759   -0.1276    0.0000 C   0  0  1  0  0  0
    2.0931    1.1069    0.0000 O   0  0
   -0.0552    0.7000    0.0000 C   0  0  1  0  0  0
    0.6552   -0.5414    0.0000 C   0  0  2  0  0  0
    2.0897   -0.5414    0.0000 O   0  0
    2.8207    0.7207    0.0000 C   0  0  1  0  0  0
   -0.0552   -0.1276    0.0000 C   0  0  2  0  0  0
   -0.7724    1.1138    0.0000 C   0  0
    0.6552   -1.3690    0.0000 O   0  0
    3.5138    1.1552    0.0000 C   0  0
    2.8138   -0.1034    0.0000 C   0  0
   -0.7724   -0.5414    0.0000 O   0  0
   -1.4034    0.5759    0.0000 O   0  0
    4.2276    0.7379    0.0000 C   0  0
    3.5103    1.9793    0.0000 C   0  0
    2.8103   -0.9310    0.0000 N   0  0
   -2.1172    0.1586    0.0000 C   0  0  1  0  0  0
   -2.1172   -0.6690    0.0000 C   0  0  1  0  0  0
   -2.8414    0.5724    0.0000 O   0  0
   -2.8414   -1.0828    0.0000 C   0  0  2  0  0  0
   -1.4069   -1.0828    0.0000 O   0  0
   -3.5517    0.1552    0.0000 C   0  0
   -3.5517   -0.6690    0.0000 C   0  0  2  0  0  0
   -2.8414   -1.9103    0.0000 O   0  0
   -4.2690   -1.0828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  1
  9 14  1  6
 10 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  3  0
 19 15  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 22 25  1  0
 22 26  1  1
 25 27  1  1
  6  9  1  0
 24 25  1  0
M  END
> <Source_Id>
C08337

> <Synonyms>
Proacaciberin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proacaciberin

> <Canonical_Smiles>
CC(=C)[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
5363

> <Molecular_Formula>
C16H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.147849

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.0517    0.3966    0.0000 C   0  0  2  0  0  0
   -0.7724    0.7897    0.0000 O   0  0
   -0.0414   -0.4276    0.0000 C   0  0  1  0  0  0
    0.6690    0.8172    0.0000 O   0  0
   -1.4828    0.3724    0.0000 C   0  0  1  0  0  0
   -0.7414   -0.8448    0.0000 C   0  0  2  0  0  0
    0.6655   -0.8276    0.0000 O   0  0
    1.3931    0.4034    0.0000 C   0  0  1  0  0  0
   -1.4552   -0.4483    0.0000 C   0  0  2  0  0  0
   -2.2034    0.7690    0.0000 C   0  0
   -0.7414   -1.6655    0.0000 O   0  0
    2.1172    0.8172    0.0000 C   0  0
    1.3897   -0.4345    0.0000 C   0  0
   -2.1724   -0.8655    0.0000 O   0  0
   -2.9035    0.3517    0.0000 O   0  0
    2.8379    0.4034    0.0000 C   0  0
    2.1138    1.6552    0.0000 C   0  0
    1.3828   -1.2724    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  1
  9 14  1  6
 10 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  3  0
  6  9  1  0
M  END
> <Source_Id>
C08338

> <Synonyms>
Proacacipetalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proacacipetalin

> <Canonical_Smiles>
CC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <MMDid>
5364

> <Molecular_Formula>
C11H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.105589

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
    2.4759   -0.1483    0.0000 C   0  0  2  0  0  0
    1.7552    0.2690    0.0000 O   0  0
    2.4724   -0.9828    0.0000 O   0  0
    3.2000    0.2621    0.0000 C   0  0  1  0  0  0
    1.0379   -0.1483    0.0000 C   0  0  1  0  0  0
    3.1931   -1.4034    0.0000 C   0  0  1  0  0  0
    3.9207   -0.1552    0.0000 C   0  0  2  0  0  0
    3.2034    1.0862    0.0000 O   0  0
    0.3207    0.2655    0.0000 C   0  0
    1.0345   -0.9828    0.0000 C   0  0
    3.9172   -0.9897    0.0000 C   0  0  2  0  0  0
    3.1897   -2.2276    0.0000 C   0  0
    4.6379    0.2552    0.0000 O   0  0
   -0.4034   -0.1483    0.0000 C   0  0
    0.3276    1.0966    0.0000 C   0  0
    1.0310   -1.8172    0.0000 N   0  0
    4.6310   -1.4034    0.0000 O   0  0
    3.9034   -2.6448    0.0000 O   0  0
   -1.1241    0.2724    0.0000 C   0  0
   -0.3931    1.5172    0.0000 C   0  0
   -1.1207    1.1035    0.0000 C   0  0
   -1.8345    1.5207    0.0000 O   0  0
   -2.5552    1.1000    0.0000 C   0  0  2  0  0  0
   -3.2724    1.4931    0.0000 O   0  0
   -2.5448    0.2793    0.0000 C   0  0  1  0  0  0
   -3.9759    1.0759    0.0000 C   0  0  1  0  0  0
   -3.2414   -0.1345    0.0000 C   0  0  2  0  0  0
   -1.8379   -0.1172    0.0000 O   0  0
   -3.9552    0.2586    0.0000 C   0  0  2  0  0  0
   -4.6931    1.4724    0.0000 C   0  0
   -3.2414   -0.9483    0.0000 O   0  0
   -4.6621   -0.1552    0.0000 O   0  0
   -5.3897    1.0552    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  2  0
  9 15  1  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  1  0
 15 20  2  0
 19 21  2  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 26 30  1  1
 27 31  1  1
 29 32  1  6
 30 33  1  0
  7 11  1  0
 20 21  1  0
 27 29  1  0
M  END
> <Source_Id>
C08339

> <Synonyms>
Proteacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proteacin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5365

> <Molecular_Formula>
C20H27NO12

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.153329

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -0.4793    0.4138    0.0000 C   0  0  2  0  0  0
   -1.1966    0.8276    0.0000 O   0  0
   -0.4828   -0.4138    0.0000 C   0  0  1  0  0  0
    0.2345    0.8241    0.0000 O   0  0
   -1.9172    0.4172    0.0000 C   0  0  1  0  0  0
   -1.2000   -0.8310    0.0000 C   0  0  2  0  0  0
    0.2276   -0.8345    0.0000 O   0  0
    0.9448    0.4138    0.0000 C   0  0
   -1.9172   -0.4172    0.0000 C   0  0  2  0  0  0
   -2.6379    0.8345    0.0000 C   0  0
   -1.2138   -1.6586    0.0000 O   0  0
    1.6586    0.8241    0.0000 C   0  0
   -2.6414   -0.8241    0.0000 O   0  0
   -3.3586    0.4172    0.0000 O   0  0
    2.3690    0.4138    0.0000 C   0  0
    2.3655   -0.4103    0.0000 C   0  0
    3.0828    0.8241    0.0000 C   0  0
    2.3621   -1.2379    0.0000 N   0  0
    3.7966    0.4138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  3  0
 17 19  1  0
  6  9  1  0
M  END
> <Source_Id>
C08340

> <Synonyms>
Sarmentosin
 2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarmentosin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC\C=C(\CO)/C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5366

> <Molecular_Formula>
C11H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.100504

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    2.3655    0.6966    0.0000 C   0  0  3  0  0  0
    1.5345    0.6966    0.0000 C   0  0  3  0  0  0
    1.9448    1.4207    0.0000 O   0  0
    2.3586   -0.1448    0.0000 C   0  0
    3.0862    0.2724    0.0000 C   0  0
    0.8103    0.2793    0.0000 C   0  0
    2.3552   -0.9828    0.0000 N   0  0
    3.8103    0.6897    0.0000 O   0  0
    0.0862    0.6966    0.0000 O   0  0
   -0.6414    0.2862    0.0000 C   0  0  2  0  0  0
   -1.3621    0.6793    0.0000 O   0  0
   -0.6310   -0.5379    0.0000 C   0  0  1  0  0  0
   -2.0655    0.2621    0.0000 C   0  0  1  0  0  0
   -1.3241   -0.9586    0.0000 C   0  0  2  0  0  0
    0.0828   -0.9379    0.0000 O   0  0
   -2.0448   -0.5586    0.0000 C   0  0  2  0  0  0
   -2.7931    0.6586    0.0000 C   0  0
   -1.3241   -1.7759    0.0000 O   0  0
   -2.7621   -0.9793    0.0000 O   0  0
   -3.4862    0.2414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  4
  2  6  1  4
  4  7  3  0
  5  8  1  0
  6  9  1  0
 10  9  1  1
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  1
 16 19  1  6
 17 20  1  0
  2  3  1  0
 14 16  1  0
M  END
> <Source_Id>
C08341

> <Synonyms>
Sarmentosin epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarmentosin epoxide

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OCC2OC2(CO)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5367

> <Molecular_Formula>
C11H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.095419

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   -0.7345   -0.1379    0.0000 C   0  0  2  0  0  0
   -0.0172    0.2759    0.0000 O   0  0
   -1.4483    0.2793    0.0000 O   0  0
   -0.7345   -0.9655    0.0000 C   0  0  1  0  0  0
    0.6966   -0.1379    0.0000 C   0  0
   -2.1724   -0.1345    0.0000 C   0  0  1  0  0  0
   -1.4552   -1.3828    0.0000 C   0  0  2  0  0  0
   -0.0241   -1.3862    0.0000 O   0  0
    1.4034    0.2862    0.0000 C   0  0
    0.7069   -0.9690    0.0000 C   0  0
   -2.1690   -0.9655    0.0000 C   0  0  2  0  0  0
   -2.8931    0.2828    0.0000 C   0  0
   -1.4655   -2.2069    0.0000 O   0  0
    2.1310   -0.1138    0.0000 C   0  0
    1.3897    1.1138    0.0000 C   0  0
    0.7172   -1.7966    0.0000 N   0  0
   -2.8966   -1.3759    0.0000 O   0  0
   -3.6103   -0.1310    0.0000 O   0  0
    2.8345    0.3069    0.0000 C   0  0
    0.6690    1.5138    0.0000 C   0  0
    2.8241    1.1345    0.0000 C   0  0
    0.6552    2.3379    0.0000 O   0  0
   -0.0379    1.0862    0.0000 O   0  0
    3.5310    1.5552    0.0000 O   0  0
    2.1034    1.5345    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
  9 15  1  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  2  0
 15 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 21 25  2  0
  7 11  1  0
M  END
> <Source_Id>
C08342

> <Synonyms>
Triglochinin
 2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triglochinin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O\C(=C(/CC(=O)O)\C=C/C(=O)O)\C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5368

> <Molecular_Formula>
C14H17NO10

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.085249

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    1.1207    0.4138    0.0000 C   0  0  1  0  0  0
    0.4000    0.8276    0.0000 O   0  0
    1.3828    1.2103    0.0000 C   0  0
    1.8000   -0.0828    0.0000 C   0  0
    1.1172   -0.4241    0.0000 C   0  0
   -0.3207    0.4069    0.0000 C   0  0  2  0  0  0
    2.2207    1.2103    0.0000 C   0  0
    2.4828    0.4138    0.0000 C   0  0  2  0  0  0
    1.1138   -1.2586    0.0000 N   0  0
   -1.0414    0.8000    0.0000 O   0  0
   -0.3103   -0.4172    0.0000 C   0  0  1  0  0  0
    3.2034   -0.0069    0.0000 O   0  0
   -1.7448    0.3759    0.0000 C   0  0  1  0  0  0
   -1.0103   -0.8345    0.0000 C   0  0  2  0  0  0
    0.3966   -0.8172    0.0000 O   0  0
   -1.7241   -0.4379    0.0000 C   0  0  2  0  0  0
   -2.4724    0.7793    0.0000 C   0  0
   -1.0103   -1.6552    0.0000 O   0  0
   -2.4414   -0.8552    0.0000 O   0  0
   -3.1690    0.3552    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  3  7  2  0
  4  8  1  0
  5  9  3  0
  6 10  1  0
  6 11  1  0
  8 12  1  6
 10 13  1  0
 11 14  1  0
 11 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  1
 16 19  1  6
 17 20  1  0
  7  8  1  0
 14 16  1  0
M  END
> <Source_Id>
C08344

> <Synonyms>
Volkenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Volkenin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5369

> <Molecular_Formula>
C12H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.100504

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.7034    0.1724    0.0000 C   0  0  2  0  0  0
    0.0207    0.5966    0.0000 O   0  0
   -1.4207    0.5655    0.0000 O   0  0
   -0.6931   -0.6517    0.0000 C   0  0  1  0  0  0
    0.7448    0.1759    0.0000 C   0  0  1  0  0  0
   -2.1276    0.1483    0.0000 C   0  0  1  0  0  0
   -1.3897   -1.0724    0.0000 C   0  0  2  0  0  0
    0.0172   -1.0483    0.0000 O   0  0
    1.4655    0.5966    0.0000 C   0  0
    0.7414   -0.6621    0.0000 C   0  0
   -2.1069   -0.6724    0.0000 C   0  0  2  0  0  0
   -2.8552    0.5448    0.0000 C   0  0
   -1.3897   -1.8862    0.0000 O   0  0
    2.1931    0.1759    0.0000 C   0  0
    1.4690    1.4345    0.0000 C   0  0
    0.7379   -1.5000    0.0000 N   0  0
   -2.8207   -1.0931    0.0000 O   0  0
   -3.5483    0.1276    0.0000 O   0  0
    2.9138    0.5966    0.0000 C   0  0
    2.1931    1.8483    0.0000 C   0  0
    2.9138    1.4310    0.0000 C   0  0
    3.6379    0.1759    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  2  0
  9 15  1  0
 10 16  3  0
 11 17  1  6
 12 18  1  0
 14 19  1  0
 15 20  2  0
 19 21  2  0
 19 22  1  0
  7 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C08345

> <Synonyms>
Zierin
 Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zierin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H](C#N)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5370

> <Molecular_Formula>
C14H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.100504

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.2483   -0.2931    0.0000 C   0  0  2  0  0  0
    0.5793   -0.2931    0.0000 C   0  0  2  0  0  0
   -0.5034    0.4931    0.0000 C   0  0
   -1.0552    0.0862    0.0000 C   0  0
   -0.7310   -0.9586    0.0000 O   0  0
    0.8345    0.4931    0.0000 C   0  0  1  0  0  0
    1.0621   -0.9586    0.0000 O   0  0
    0.1655    0.9793    0.0000 O   0  0
   -1.7207   -0.2931    0.0000 O   0  0
    1.6207    0.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  1
  6  8  1  0
M  END
> <Source_Id>
C08346

> <Synonyms>
beta-D-Apiose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Apiose

> <Canonical_Smiles>
OC[C@@]1(O)CO[C@@H](O)[C@@H]1O

> <MMDid>
5371

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000   -0.6448    0.0000 C   0  0  2  0  0  0
   -0.7207   -0.2310    0.0000 C   0  0  1  0  0  0
    0.7172   -0.2310    0.0000 C   0  0
    0.0000   -1.4690    0.0000 O   0  0
   -0.7207    0.5966    0.0000 C   0  0
   -1.4345   -0.6448    0.0000 O   0  0
    0.7172    0.5966    0.0000 C   0  0  2  0  0  0
    0.0000    1.0138    0.0000 O   0  0
    1.4345    1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  1  0
  7  9  1  6
  7  8  1  0
M  END
> <Source_Id>
C08347

> <Synonyms>
2-Deoxy-alpha-D-ribopyranose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-alpha-D-ribopyranose

> <Canonical_Smiles>
O[C@@H]1C[C@H](O)[C@H](O)CO1

> <MMDid>
5372

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.4414    0.3828    0.0000 C   0  0  2  0  0  0
   -0.4414   -0.4483    0.0000 C   0  0  1  0  0  0
    0.2793    0.7966    0.0000 O   0  0
   -1.1621    0.8000    0.0000 C   0  0
    0.2793   -0.8586    0.0000 C   0  0  1  0  0  0
   -1.1552   -0.8621    0.0000 O   0  0
    0.9931    0.3828    0.0000 C   0  0  2  0  0  0
   -1.8759    0.3862    0.0000 O   0  0
   -1.1586    1.6241    0.0000 O   0  0
    0.9931   -0.4483    0.0000 C   0  0  2  0  0  0
    0.2793   -1.6862    0.0000 O   0  0
    1.7103    0.7931    0.0000 O   0  0
    1.7069   -0.8621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C08348
HMDB03402

> <Synonyms>
Galacturonic acid
Pectin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Galacturonic acid

> <Canonical_Smiles>
O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
5373

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   21.0018  -13.5468    0.0000 C   0  0  2  0  0  0
   21.0018  -14.9498    0.0000 C   0  0  2  0  0  0
   22.2127  -12.8422    0.0000 O   0  0
   19.7908  -12.8422    0.0000 C   0  0
   22.2127  -15.6426    0.0000 C   0  0  1  0  0  0
   19.7908  -15.6426    0.0000 O   0  0
   23.4238  -13.5468    0.0000 C   0  0  2  0  0  0
   18.5739  -13.5468    0.0000 O   0  0
   23.4238  -14.9498    0.0000 C   0  0  2  0  0  0
   22.2127  -17.0458    0.0000 O   0  0
   24.6347  -12.8422    0.0000 O   0  0
   24.6347  -15.6426    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
M  END
> <Source_Id>
C08349

> <Synonyms>
beta-D-Glucosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Glucosamine

> <Canonical_Smiles>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
5374

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   25.0844  -18.3234    0.0000 C   0  0  2  0  0  0
   25.0844  -19.7213    0.0000 C   0  0  2  0  0  0
   26.2960  -17.6244    0.0000 O   0  0
   23.8729  -17.6244    0.0000 C   0  0
   26.2960  -20.4262    0.0000 C   0  0  1  0  0  0
   23.8729  -20.4262    0.0000 O   0  0
   27.5075  -18.3234    0.0000 C   0  0  2  0  0  0
   22.6555  -18.3176    0.0000 O   0  0
   23.8729  -16.2207    0.0000 O   0  0
   27.5075  -19.7213    0.0000 C   0  0  2  0  0  0
   26.2960  -21.8242    0.0000 O   0  0
   28.7190  -17.6244    0.0000 O   0  0
   28.7190  -20.4262    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
 10 13  1  6
  7 10  1  0
M  END
> <Source_Id>
C08350

> <Synonyms>
beta-D-Glucopyranuronic acid
 beta-D-Glucuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Glucopyranuronic acid

> <Canonical_Smiles>
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
5375

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.2655   -0.1759    0.0000 C   0  0  1  0  0  0
   -0.4310   -0.5828    0.0000 C   0  0  1  0  0  0
    0.2655    0.6276    0.0000 C   0  0  1  0  0  0
    1.0793    0.3103    0.0000 C   0  0
    0.9655   -0.5828    0.0000 O   0  0
   -1.1310   -0.1759    0.0000 C   0  0  1  0  0  0
   -0.4310   -1.3931    0.0000 O   0  0
   -0.4310    1.0345    0.0000 O   0  0
    0.9655    1.0345    0.0000 O   0  0
    1.8552   -0.1379    0.0000 O   0  0
   -1.1310    0.6276    0.0000 C   0  0
   -1.8345   -0.5828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  6
  8 11  1  0
M  END
> <Source_Id>
C08351

> <Synonyms>
beta-D-Hamamelopyranose
 Hamamelose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Hamamelopyranose

> <Canonical_Smiles>
OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O

> <MMDid>
5376

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0000   -0.6759    0.0000 C   0  0  1  0  0  0
   -0.7172   -0.2655    0.0000 C   0  0  1  0  0  0
    0.7172   -0.2655    0.0000 C   0  0  2  0  0  0
    0.0034   -1.5035    0.0000 O   0  0
   -0.7172    0.5655    0.0000 C   0  0  2  0  0  0
   -1.4310   -0.6793    0.0000 O   0  0
    0.7172    0.5655    0.0000 C   0  0  2  0  0  0
    1.4310   -0.6793    0.0000 O   0  0
    0.0000    0.9793    0.0000 O   0  0
   -1.4379    0.9828    0.0000 C   0  0
    1.4345    0.9759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  6
  7  9  1  0
M  END
> <Source_Id>
C08352

> <Synonyms>
alpha-D-Quinovopyranose
 Quinovose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Quinovopyranose

> <Canonical_Smiles>
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5377

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.1414   -0.5793    0.0000 C   0  0  1  0  0  0
    0.5724   -0.1655    0.0000 C   0  0  2  0  0  0
   -0.8621   -0.1655    0.0000 C   0  0  1  0  0  0
   -0.1414   -1.4103    0.0000 O   0  0
    0.5724    0.6621    0.0000 C   0  0  1  0  0  0
    1.2931   -0.5793    0.0000 O   0  0
   -0.8621    0.6621    0.0000 C   0  0
   -1.5828   -0.5793    0.0000 O   0  0
   -0.1414    1.0793    0.0000 O   0  0
    1.2931    1.0793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7  9  1  0
M  END
> <Source_Id>
C08353

> <Synonyms>
beta-D-Ribopyranose
 Ribose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Ribopyranose

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
5378

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.2138    0.3897    0.0000 C   0  0  1  0  0  0
   -0.0448   -0.4103    0.0000 C   0  0  1  0  0  0
   -0.4690    0.8862    0.0000 O   0  0
    0.8414    0.8621    0.0000 C   0  0
    0.9586   -0.0034    0.0000 O   0  0
   -0.8931   -0.4103    0.0000 C   0  0  1  0  0  0
    0.4483   -1.0897    0.0000 O   0  0
   -1.1517    0.3897    0.0000 C   0  0
    1.4828    0.4793    0.0000 O   0  0
   -1.3828   -1.0897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  6 10  1  6
  6  8  1  0
M  END
> <Source_Id>
C08354

> <Synonyms>
alpha-D-Ribulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-Ribulose

> <Canonical_Smiles>
OC[C@]1(O)OC[C@@H](O)[C@H]1O

> <MMDid>
5379

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.5966    0.4690    0.0000 C   0  0  1  0  0  0
   -0.1069    0.8793    0.0000 O   0  0
    0.5966   -0.3448    0.0000 C   0  0  2  0  0  0
    1.3069    0.8759    0.0000 C   0  0
    1.4138    0.0138    0.0000 O   0  0
   -0.8138    0.4690    0.0000 C   0  0  1  0  0  0
   -0.1069   -0.7552    0.0000 C   0  0  1  0  0  0
    1.3069   -0.7552    0.0000 O   0  0
    2.0138    0.4690    0.0000 O   0  0
   -0.8138   -0.3448    0.0000 C   0  0  2  0  0  0
   -1.5241    0.8793    0.0000 C   0  0
   -0.1069   -1.5724    0.0000 O   0  0
   -1.5241   -0.7552    0.0000 O   0  0
   -2.2310    0.4724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  6
 10 13  1  6
 11 14  1  0
  7 10  1  0
M  END
> <Source_Id>
C08355

> <Synonyms>
beta-D-Sedoheptulopyranose
 beta-D-Sedoheptulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Sedoheptulopyranose

> <Canonical_Smiles>
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
5380

> <Molecular_Formula>
C7H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.073955

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.2828    0.5828    0.0000 C   0  0  2  0  0  0
    0.2828   -0.2345    0.0000 C   0  0  2  0  0  0
   -0.4207    0.9897    0.0000 O   0  0
    0.9897    0.9897    0.0000 C   0  0
    1.1035    0.1241    0.0000 O   0  0
   -0.4207   -0.6414    0.0000 C   0  0  1  0  0  0
    0.9897   -0.6414    0.0000 O   0  0
   -1.1276    0.5828    0.0000 C   0  0
    1.7000    0.5828    0.0000 O   0  0
   -1.1276   -0.2345    0.0000 C   0  0  2  0  0  0
   -0.4172   -1.4586    0.0000 O   0  0
   -1.8379   -0.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  6
 10 12  1  1
  8 10  1  0
M  END
> <Source_Id>
C08356
HMDB01266

> <Synonyms>
alpha-L-Sorbopyranose
L-Sorbose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-L-Sorbopyranose

> <Canonical_Smiles>
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5381

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    1.1310   -0.0862    0.0000 C   0  0  2  0  0  0
    0.4379    0.3241    0.0000 C   0  0  1  0  0  0
    1.8276    0.3138    0.0000 C   0  0  1  0  0  0
    1.1310   -0.8897    0.0000 C   0  0
   -0.2621   -0.0793    0.0000 C   0  0
    0.4448    1.1241    0.0000 C   0  0
    1.8310    1.1138    0.0000 C   0  0  2  0  0  0
    3.2103    0.2966    0.0000 C   0  0
    0.4310   -1.2862    0.0000 C   0  0
   -0.2655   -0.8828    0.0000 C   0  0
   -0.9586    0.3241    0.0000 C   0  0
    1.1448    1.5207    0.0000 C   0  0
    2.5310    1.5069    0.0000 C   0  0  2  0  0  0
    1.8276    1.9172    0.0000 C   0  0
    3.2207    1.0966    0.0000 C   0  0
   -0.9586   -1.2828    0.0000 C   0  0
   -1.6517   -0.0793    0.0000 C   0  0
    2.5276    2.3138    0.0000 O   0  0
   -1.6552   -0.8828    0.0000 C   0  0
   -2.3552   -1.2828    0.0000 O   0  0
   -3.1828   -1.2793    0.0000 S   0  0
   -3.1897   -0.4517    0.0000 O   0  0
   -3.1897   -2.1034    0.0000 O   0  0
   -4.0103   -1.2793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
 10 16  1  0
 11 17  2  0
 13 18  1  1
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  7 12  1  0
  9 10  1  0
 13 15  1  0
 17 19  1  0
M  END
> <Source_Id>
C08357
LMST05020005

> <Synonyms>
Estradiol-17beta 3-sulfate
LMST05020005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol-17beta 3-sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
5382

> <Molecular_Formula>
C18H24O5S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.134446

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    2.0103    0.2552    0.0000 C   0  0  2  0  0  0
    1.3138   -0.1448    0.0000 C   0  0  1  0  0  0
    2.0138    1.0552    0.0000 C   0  0  2  0  0  0
    3.3931    0.2414    0.0000 C   0  0
    0.6207    0.2690    0.0000 C   0  0  2  0  0  0
    1.3138   -0.9448    0.0000 C   0  0
    1.3276    1.4621    0.0000 C   0  0
    2.7138    1.4483    0.0000 C   0  0
    2.0103    1.8621    0.0000 C   0  0
    3.4034    1.0414    0.0000 C   0  0
   -0.0793   -0.1379    0.0000 C   0  0
    0.6276    1.0690    0.0000 C   0  0
    0.6138   -1.3448    0.0000 C   0  0
    2.7103    2.2552    0.0000 O   0  0
   -0.0828   -0.9379    0.0000 C   0  0
   -0.7759    0.2690    0.0000 C   0  0
   -0.7759   -1.3379    0.0000 C   0  0
   -1.4690   -0.1379    0.0000 C   0  0
   -1.4724   -0.9379    0.0000 C   0  0
   -2.1862    0.2759    0.0000 O   0  0
   -2.1724   -1.3379    0.0000 O   0  0
   -2.1862    1.1000    0.0000 C   0  0
   -3.0035   -1.3345    0.0000 S   0  0
   -3.0069   -0.5103    0.0000 O   0  0
   -3.0069   -2.1586    0.0000 O   0  0
   -3.8276   -1.3345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  8 14  2  0
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C08358
LMST05020006

> <Synonyms>
2-Methoxyestrone 3-sulfate
LMST05020006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxyestrone 3-sulfate

> <Canonical_Smiles>
COc1cc2[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CCc2cc1OS(=O)(=O)O

> <MMDid>
5383

> <Molecular_Formula>
C19H24O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.129361

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    2.0103    0.2552    0.0000 C   0  0  1  0  0  0
    1.3138   -0.1448    0.0000 C   0  0  1  0  0  0
    2.0138    1.0552    0.0000 C   0  0  2  0  0  0
    3.3931    0.2414    0.0000 C   0  0
    0.6207    0.2690    0.0000 C   0  0  1  0  0  0
    1.3138   -0.9448    0.0000 C   0  0
    1.3276    1.4621    0.0000 C   0  0
    2.7138    1.4483    0.0000 C   0  0  2  0  0  0
    2.0103    1.8621    0.0000 C   0  0
    3.4034    1.0414    0.0000 C   0  0
   -0.0793   -0.1379    0.0000 C   0  0
    0.6276    1.0690    0.0000 C   0  0
    0.6138   -1.3448    0.0000 C   0  0
    2.7103    2.2552    0.0000 O   0  0
   -0.0828   -0.9379    0.0000 C   0  0
   -0.7759    0.2690    0.0000 C   0  0
   -0.7759   -1.3379    0.0000 C   0  0
   -1.4690   -0.1379    0.0000 C   0  0
   -1.4724   -0.9379    0.0000 C   0  0
   -2.1862    0.2759    0.0000 O   0  0
   -2.1724   -1.3379    0.0000 O   0  0
   -2.1862    1.1000    0.0000 C   0  0
   -3.0035   -1.3345    0.0000 S   0  0
   -3.0069   -0.5103    0.0000 O   0  0
   -3.0069   -2.1586    0.0000 O   0  0
   -3.8276   -1.3345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C08359
LMST05020007

> <Synonyms>
2-Methoxyestradiol-17beta 3-sulfate
LMST05020007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxyestradiol-17beta 3-sulfate

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(=O)(=O)O

> <MMDid>
5384

> <Molecular_Formula>
C19H26O6S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.145011

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -0.9724   -0.2310    0.0000 C   0  0
   -0.3034    0.1517    0.0000 C   0  0
   -1.8828   -0.2310    0.0000 C   0  0
    0.3655   -0.2310    0.0000 C   0  0
   -2.5517    0.1517    0.0000 C   0  0
    1.0310    0.1517    0.0000 C   0  0
   -3.2207   -0.2310    0.0000 C   0  0
    1.7000   -0.2310    0.0000 C   0  0
   -3.8897    0.1517    0.0000 C   0  0
    2.3690    0.1517    0.0000 C   0  0
   -4.5586   -0.2310    0.0000 C   0  0
    3.0379   -0.2310    0.0000 C   0  0
   -5.2276    0.1517    0.0000 C   0  0
    3.7103    0.1517    0.0000 C   0  0
   -5.8931   -0.2310    0.0000 O   0  0
   -5.2276    0.9241    0.0000 O   0  0
    4.3759   -0.2310    0.0000 C   0  0
    5.0448    0.1517    0.0000 C   0  0
    5.7138   -0.2310    0.0000 C   0  0
    6.3828    0.1517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C08363
LMFA01030066

> <Synonyms>
(6Z)-Octadecenoic acid
 Petroselinic acid
 cis-6-Octadecenoic acid
LMFA01030066

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(6Z)-Octadecenoic acid

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)O

> <MMDid>
5385

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.1483    0.1552    0.0000 C   0  0
   -0.4759   -0.2379    0.0000 C   0  0
   -1.8172   -0.2379    0.0000 C   0  0
    0.1931    0.1552    0.0000 C   0  0
   -2.4897    0.1552    0.0000 C   0  0
    0.9690    0.1552    0.0000 C   0  0
   -3.1552   -0.2379    0.0000 C   0  0
    1.6414   -0.2310    0.0000 C   0  0
   -3.8276    0.1552    0.0000 C   0  0
    2.3103    0.1586    0.0000 C   0  0
   -4.4966   -0.2379    0.0000 C   0  0
    2.9793   -0.2276    0.0000 C   0  0
   -5.1690    0.1552    0.0000 C   0  0
    3.7552   -0.2276    0.0000 C   0  0
   -5.8379   -0.2379    0.0000 O   0  0
   -5.1690    0.9310    0.0000 O   0  0
    4.4241    0.1621    0.0000 C   0  0
    5.0966   -0.2276    0.0000 C   0  0
    5.7655    0.1621    0.0000 C   0  0
    6.4379   -0.2276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C08364
LMFA01030146

> <Synonyms>
Punicic acid
 cis-9,trans-11,cis-13-Octadecatrienoic acid
 Trichosanic acid
LMFA01030146

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Punicic acid

> <Canonical_Smiles>
CCCC\C=C/C=C/C=C\CCCCCCCC(=O)O

> <MMDid>
5386

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    2.2586    0.0897    0.0000 C   0  0  1  0  0  0
    1.5862   -0.3034    0.0000 C   0  0
    2.9345   -0.3034    0.0000 C   0  0
    2.2621    0.9517    0.0000 O   0  0
    0.9069    0.0931    0.0000 C   0  0
    3.6103    0.0897    0.0000 C   0  0
    0.0862    0.0931    0.0000 C   0  0
    4.2828   -0.3034    0.0000 C   0  0
   -0.5862   -0.3034    0.0000 C   0  0
    4.9552    0.0897    0.0000 C   0  0
   -1.2586    0.0931    0.0000 C   0  0
    5.6310   -0.3034    0.0000 C   0  0
   -1.9276   -0.3034    0.0000 C   0  0
    6.3035    0.0897    0.0000 C   0  0
   -2.6069    0.0931    0.0000 C   0  0
   -3.2828   -0.3034    0.0000 C   0  0
   -3.9552    0.0931    0.0000 C   0  0
   -4.6276   -0.3034    0.0000 C   0  0
   -5.3000    0.0931    0.0000 C   0  0
   -5.9724   -0.3034    0.0000 O   0  0
   -5.3000    0.8655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C08365
LMFA01050233

> <Synonyms>
(9Z)-(12S)-Hydroxyoctadecenoic acid
 Ricinoleic acid
 12-Hydroxy-9-octadecenoic acid
 12-Hydroxy-cis-9-octadecenoic acid
LMFA01050233

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(9Z)-(12S)-Hydroxyoctadecenoic acid

> <Canonical_Smiles>
CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
5387

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    0.1552    0.0897    0.0000 C   0  0
    1.0138    0.0897    0.0000 C   0  0
    0.5828    0.9552    0.0000 C   0  0
   -0.5172   -0.3000    0.0000 C   0  0
    1.6862   -0.3000    0.0000 C   0  0
   -1.1897    0.0897    0.0000 C   0  0
    2.3586    0.0897    0.0000 C   0  0
   -1.8621   -0.3000    0.0000 C   0  0
    3.0276   -0.3000    0.0000 C   0  0
   -2.5345    0.0897    0.0000 C   0  0
    3.7000    0.0897    0.0000 C   0  0
   -3.2034   -0.3000    0.0000 C   0  0
    4.3724   -0.3000    0.0000 C   0  0
   -3.8759    0.0897    0.0000 C   0  0
    5.0448    0.0897    0.0000 C   0  0
   -4.5483   -0.3000    0.0000 C   0  0
    5.7172   -0.3000    0.0000 C   0  0
   -5.2207    0.0897    0.0000 C   0  0
    6.3862    0.0897    0.0000 C   0  0
   -5.8897   -0.3000    0.0000 O   0  0
   -5.2207    0.8655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
  2  3  1  0
M  END
> <Source_Id>
C08366
STERCULATE
LMFA01030190

> <Synonyms>
Sterculic acid
sterculate
LMFA01030190

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sterculic acid

> <Canonical_Smiles>
CCCCCCCCC1=C(CCCCCCCC(=O)O)C1

> <MMDid>
5388

> <Molecular_Formula>
C19H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.25588

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.1000    0.1655    0.0000 C   0  0
   -0.4241   -0.2310    0.0000 C   0  0
   -1.7793   -0.2310    0.0000 C   0  0
    0.2586    0.1655    0.0000 C   0  0
   -2.4621    0.1655    0.0000 C   0  0
    0.9379   -0.2310    0.0000 C   0  0
   -3.1379   -0.2310    0.0000 C   0  0
    1.6207    0.1655    0.0000 C   0  0
   -3.8207    0.1655    0.0000 C   0  0
    2.3345   -0.2483    0.0000 C   0  0
   -4.5000   -0.2310    0.0000 C   0  0
    3.0172    0.1448    0.0000 C   0  0
   -5.1828    0.1655    0.0000 C   0  0
    3.6966   -0.2483    0.0000 C   0  0
   -5.8621   -0.2310    0.0000 O   0  0
   -5.1828    0.9483    0.0000 O   0  0
    4.3759    0.1448    0.0000 C   0  0
    5.0586   -0.2483    0.0000 C   0  0
    5.7379    0.1448    0.0000 C   0  0
    6.4138   -0.2483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C08367
LMFA01030077

> <Synonyms>
(11E)-Octadecenoic acid
 Vaccenic acid
 trans-11-Octadecenoic acid
LMFA01030077

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(11E)-Octadecenoic acid

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC(=O)O

> <MMDid>
5389

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    2.1862    0.0966    0.0000 C   0  0  2  0  0  0
    2.9759    0.0966    0.0000 C   0  0  1  0  0  0
    2.5793    0.7828    0.0000 O   0  0
    1.4690   -0.3172    0.0000 C   0  0
    3.6586   -0.2966    0.0000 C   0  0
    0.7586    0.0966    0.0000 C   0  0
    4.3379    0.0966    0.0000 C   0  0
   -0.0724    0.0966    0.0000 C   0  0
    5.0207   -0.2966    0.0000 C   0  0
   -0.7172   -0.2759    0.0000 C   0  0
    5.7000    0.0966    0.0000 C   0  0
   -1.3621    0.0966    0.0000 C   0  0
    6.3828   -0.2966    0.0000 C   0  0
   -2.0103   -0.2759    0.0000 C   0  0
   -2.6586    0.0966    0.0000 C   0  0
   -3.3034   -0.2759    0.0000 C   0  0
   -3.9517    0.0966    0.0000 C   0  0
   -4.6000   -0.2759    0.0000 C   0  0
   -5.2448    0.0966    0.0000 C   0  0
   -5.8931   -0.2759    0.0000 O   0  0
   -5.2448    0.8448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  2  3  1  0
M  END
> <Source_Id>
C08368
C14826
LMFA01070017

> <Synonyms>
(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid
 Vernolic acid
 cis-12,13-Epoxy-cis-9-octadecenoic acid
12(13)-EpOME
 (12R,13S)-(9Z)-12,13-Epoxyoctadecenoic acid
LMFA01070017

> <Source>
KEGG_Compound
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid

> <Canonical_Smiles>
CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(=O)O

> <MMDid>
5390

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.3586   -0.2069    0.0000 S   0  0
    0.3586    0.2069    0.0000 S   0  0
   -1.0759    0.2069    0.0000 C   0  0
    1.0759   -0.2069    0.0000 C   0  0
   -1.7931   -0.2069    0.0000 C   0  0
    1.7931    0.2069    0.0000 C   0  0
   -2.5138    0.2069    0.0000 C   0  0
    2.5138   -0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
M  END
> <Source_Id>
C08369

> <Synonyms>
Diallyl disulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diallyl disulfide

> <Canonical_Smiles>
C=CCSSCC=C

> <MMDid>
5391

> <Molecular_Formula>
C6H10S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.022392

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000   -0.2345    0.0000 S   0  0
   -0.7172    0.1759    0.0000 C   0  0
    0.7172    0.1759    0.0000 C   0  0
   -1.4379   -0.2345    0.0000 C   0  0
    1.4379   -0.2345    0.0000 C   0  0
   -2.1552    0.1759    0.0000 C   0  0
    2.1552    0.1759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
M  END
> <Source_Id>
C08370

> <Synonyms>
Diallyl sulfide
 Allyl sulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diallyl sulfide

> <Canonical_Smiles>
C=CCSCC=C

> <MMDid>
5392

> <Molecular_Formula>
C6H10S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.050321

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3586   -0.2069    0.0000 S   0  0
    0.3586    0.2069    0.0000 S   0  0
   -1.0724    0.2069    0.0000 C   0  0
    1.0724   -0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C08371
HMDB05879

> <Synonyms>
Dimethyl disulfide
 Methyl disulfide
Dimethyldisulfide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dimethyl disulfide

> <Canonical_Smiles>
CSSC

> <MMDid>
5393

> <Molecular_Formula>
C2H6S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.991092

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    0.0000   -0.1655    0.0000 S   0  0
   -0.7172    0.2483    0.0000 S   0  0
    0.7172    0.2483    0.0000 S   0  0
   -1.4379   -0.1655    0.0000 C   0  0
    1.4379   -0.1655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
C08372

> <Synonyms>
Dimethyl trisulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethyl trisulfide

> <Canonical_Smiles>
CSSSC

> <MMDid>
5394

> <Molecular_Formula>
C2H6S3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.963163

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.3586   -0.2069    0.0000 S   0  0
    0.3586    0.2069    0.0000 S   0  0
   -1.0759    0.2069    0.0000 C   0  0
    1.0759   -0.2069    0.0000 C   0  0
   -1.7931   -0.2069    0.0000 C   0  0
    1.7931    0.2069    0.0000 C   0  0
   -2.5138    0.2069    0.0000 C   0  0
    2.5138   -0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C08373

> <Synonyms>
Dipropyl disulfide
 n-Propyl disulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dipropyl disulfide

> <Canonical_Smiles>
CCCSSCCC

> <MMDid>
5395

> <Molecular_Formula>
C6H14S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.053692

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -0.3655    0.2000    0.0000 C   0  0
    0.3552   -0.2034    0.0000 C   0  0
   -1.0724   -0.2103    0.0000 C   0  0
    1.0690    0.2103    0.0000 C   0  0
   -1.7966    0.1897    0.0000 C   0  0
    1.7966   -0.1931    0.0000 C   0  0
   -2.5069   -0.2207    0.0000 C   0  0
    2.5103    0.2207    0.0000 C   0  0
   -3.2276    0.1828    0.0000 C   0  0
    3.2379   -0.1828    0.0000 C   0  0
   -3.9517   -0.2345    0.0000 C   0  0
    3.9448    0.2414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C08374
LMFA11000004
DB02771

> <Synonyms>
Dodecane
 n-Dodecane
LMFA11000004
Dodecane

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Dodecane

> <Canonical_Smiles>
CCCCCCCCCCCC

> <MMDid>
5396

> <Molecular_Formula>
C12H26

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.20345

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0345    0.1586    0.0000 C   0  0
   -0.7897    0.1586    0.0000 C   0  0
    0.7517   -0.2552    0.0000 C   0  0
   -1.5069   -0.2552    0.0000 C   0  0
    1.4690    0.1586    0.0000 C   0  0
   -2.2276    0.1586    0.0000 C   0  0
    2.3000    0.1621    0.0000 C   0  0
   -3.0276    0.1586    0.0000 C   0  0
    3.0172   -0.2517    0.0000 C   0  0
   -3.7448   -0.2552    0.0000 C   0  0
    3.7345    0.1586    0.0000 C   0  0
   -4.4586    0.1586    0.0000 C   0  0
    4.4483   -0.2552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C08375

> <Synonyms>
(Z,Z,Z)-3,6,9-Dodecatrien-1-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z,Z,Z)-3,6,9-Dodecatrien-1-ol

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCO

> <MMDid>
5397

> <Molecular_Formula>
C12H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.151415

$$$$

  SciTegic01210910582D

 31 30  0  0  0  0            999 V2000
   -0.0034    0.1000    0.0000 C   0  0
   -0.4069   -0.1069    0.0000 C   0  0
    0.3897   -0.1069    0.0000 C   0  0
   -0.7966    0.1000    0.0000 C   0  0
    0.8000    0.1000    0.0000 C   0  0
   -1.2103   -0.1069    0.0000 C   0  0
    1.2103   -0.0897    0.0000 C   0  0
   -1.6138    0.0931    0.0000 C   0  0
    1.6103    0.1207    0.0000 C   0  0
   -2.0276   -0.1069    0.0000 C   0  0
    2.0448   -0.0897    0.0000 C   0  0
   -2.4483    0.0931    0.0000 C   0  0
    2.4345    0.1207    0.0000 C   0  0
   -2.8448   -0.1069    0.0000 C   0  0
    2.8448   -0.0897    0.0000 C   0  0
   -3.2552    0.0931    0.0000 C   0  0
    3.2621    0.1207    0.0000 C   0  0
   -3.6828   -0.1069    0.0000 C   0  0
    3.6655   -0.0897    0.0000 C   0  0
   -4.0690    0.0931    0.0000 C   0  0
    4.0931    0.1207    0.0000 C   0  0
   -4.4897   -0.1069    0.0000 C   0  0
    4.4828   -0.0897    0.0000 C   0  0
   -4.8862    0.1000    0.0000 C   0  0
    4.8931    0.1207    0.0000 C   0  0
   -5.3241   -0.1172    0.0000 C   0  0
    5.3207   -0.0897    0.0000 C   0  0
   -5.7207    0.1000    0.0000 C   0  0
    5.7276    0.1310    0.0000 C   0  0
   -6.1345   -0.1172    0.0000 C   0  0
    6.1414   -0.0897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
M  END
> <Source_Id>
C08376
CPD-7937

> <Synonyms>
Hentriacontane
hentriacontane

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Hentriacontane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
5398

> <Molecular_Formula>
C31H64

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.5008

$$$$

  SciTegic01210910582D

 33 32  0  0  0  0            999 V2000
    0.3828   -0.1517    0.0000 C   0  0
   -0.0241    0.0862    0.0000 C   0  0
    0.7931    0.0828    0.0000 C   0  0
   -0.4345   -0.1483    0.0000 C   0  0
   -0.0207    0.5621    0.0000 O   0  0
    1.2034   -0.1552    0.0000 C   0  0
    0.7966    0.5552    0.0000 O   0  0
   -0.8414    0.0897    0.0000 C   0  0
    1.6138    0.0793    0.0000 C   0  0
   -1.2517   -0.1448    0.0000 C   0  0
    2.0207   -0.1621    0.0000 C   0  0
   -1.6621    0.0931    0.0000 C   0  0
    2.4345    0.0759    0.0000 C   0  0
   -2.0724   -0.1414    0.0000 C   0  0
    2.8414   -0.1655    0.0000 C   0  0
   -2.4793    0.0966    0.0000 C   0  0
    3.2483    0.0690    0.0000 C   0  0
   -2.8931   -0.1379    0.0000 C   0  0
    3.6586   -0.1690    0.0000 C   0  0
   -3.3000    0.1034    0.0000 C   0  0
    4.0690    0.0655    0.0000 C   0  0
   -3.7069   -0.1310    0.0000 C   0  0
    4.4759   -0.1724    0.0000 C   0  0
   -4.1172    0.1069    0.0000 C   0  0
    4.8897    0.0621    0.0000 C   0  0
   -4.5276   -0.1276    0.0000 C   0  0
    5.2966   -0.1759    0.0000 C   0  0
   -4.9379    0.1103    0.0000 C   0  0
    5.7035    0.0586    0.0000 C   0  0
   -5.3483   -0.1241    0.0000 C   0  0
    6.1138   -0.1793    0.0000 C   0  0
   -5.7552    0.1138    0.0000 C   0  0
   -6.1621   -0.1207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Source_Id>
C08377

> <Synonyms>
Hentriacontane-14,16-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hentriacontane-14,16-dione

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

> <MMDid>
5399

> <Molecular_Formula>
C31H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.45933

$$$$

  SciTegic01210910582D

 32 31  0  0  0  0            999 V2000
   -0.1966    0.1172    0.0000 C   0  0
    0.1966   -0.1172    0.0000 C   0  0
   -0.5966   -0.1172    0.0000 C   0  0
    0.5966    0.1172    0.0000 C   0  0
   -0.9897    0.1172    0.0000 C   0  0
    0.9897   -0.1172    0.0000 C   0  0
   -1.3828   -0.1172    0.0000 C   0  0
    1.3862    0.1172    0.0000 C   0  0
   -1.7828    0.1172    0.0000 C   0  0
    1.7793   -0.1172    0.0000 C   0  0
   -2.1759   -0.1172    0.0000 C   0  0
    2.1759    0.1172    0.0000 C   0  0
   -2.5724    0.1172    0.0000 C   0  0
    2.5724   -0.1172    0.0000 C   0  0
   -2.9690   -0.1172    0.0000 C   0  0
    2.9690    0.1172    0.0000 C   0  0
   -3.3655    0.1172    0.0000 C   0  0
    3.3655   -0.1172    0.0000 C   0  0
   -3.7586   -0.1172    0.0000 C   0  0
    3.7586    0.1172    0.0000 C   0  0
   -4.1552    0.1172    0.0000 C   0  0
    4.1552   -0.1172    0.0000 C   0  0
   -4.5517   -0.1172    0.0000 C   0  0
    4.5517    0.1172    0.0000 C   0  0
   -4.9483    0.1172    0.0000 C   0  0
    4.9483   -0.1172    0.0000 C   0  0
   -5.3448   -0.1172    0.0000 C   0  0
    5.3448    0.1172    0.0000 C   0  0
   -5.7414    0.1172    0.0000 C   0  0
    5.7414   -0.1172    0.0000 C   0  0
   -6.1379   -0.1069    0.0000 C   0  0
    6.1379    0.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
M  END
> <Source_Id>
C08378

> <Synonyms>
Hentriacontan-1-ol
 1-Hentriacontanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hentriacontan-1-ol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
5400

> <Molecular_Formula>
C31H64O

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.495715

$$$$

  SciTegic01210910582D

 32 31  0  0  0  0            999 V2000
    0.0000    0.1034    0.0000 C   0  0
   -0.4103   -0.1310    0.0000 C   0  0
    0.4103   -0.1345    0.0000 C   0  0
    0.0000    0.5793    0.0000 O   0  0
   -0.8172    0.1034    0.0000 C   0  0
    0.8172    0.1034    0.0000 C   0  0
   -1.2276   -0.1310    0.0000 C   0  0
    1.2276   -0.1345    0.0000 C   0  0
   -1.6414    0.1069    0.0000 C   0  0
    1.6379    0.1000    0.0000 C   0  0
   -2.0448   -0.1310    0.0000 C   0  0
    2.0448   -0.1345    0.0000 C   0  0
   -2.4552    0.1069    0.0000 C   0  0
    2.4586    0.1000    0.0000 C   0  0
   -2.8655   -0.1310    0.0000 C   0  0
    2.8655   -0.1379    0.0000 C   0  0
   -3.2724    0.1069    0.0000 C   0  0
    3.2724    0.1000    0.0000 C   0  0
   -3.6828   -0.1276    0.0000 C   0  0
    3.6828   -0.1379    0.0000 C   0  0
   -4.0931    0.1069    0.0000 C   0  0
    4.0931    0.1000    0.0000 C   0  0
   -4.5000   -0.1276    0.0000 C   0  0
    4.4966   -0.1379    0.0000 C   0  0
   -4.9103    0.1103    0.0000 C   0  0
    4.9138    0.0966    0.0000 C   0  0
   -5.3207   -0.1276    0.0000 C   0  0
    5.3207   -0.1379    0.0000 C   0  0
   -5.7276    0.1103    0.0000 C   0  0
    5.7276    0.0966    0.0000 C   0  0
   -6.1379   -0.1276    0.0000 C   0  0
    6.1379   -0.1414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
M  END
> <Source_Id>
C08379

> <Synonyms>
Hentriacontan-16-one
 16-Hentriacontanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hentriacontan-16-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC

> <MMDid>
5401

> <Molecular_Formula>
C31H62O

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.480065

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -0.5448   -0.2931    0.0000 C   0  0
    0.1828    0.0966    0.0000 C   0  0
   -1.2483    0.1414    0.0000 C   0  0
    0.8828   -0.3379    0.0000 C   0  0
   -1.9724   -0.2483    0.0000 C   0  0
   -1.2207    0.9655    0.0000 O   0  0
    1.6103    0.0552    0.0000 C   0  0
    2.3103   -0.3828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C08380
HMDB03671
LMFA12000004

> <Synonyms>
Heptan-2-one
 2-Heptanone
 Methyl n-amyl ketone
2-Heptanone
LMFA12000004

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Heptan-2-one

> <Canonical_Smiles>
CCCCCC(=O)C

> <MMDid>
5402

> <Molecular_Formula>
C7H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.104465

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
    0.0034    0.1414    0.0000 C   0  0
   -0.4690   -0.1345    0.0000 C   0  0
    0.4690   -0.1310    0.0000 C   0  0
   -0.9448    0.1345    0.0000 C   0  0
    0.9448    0.1483    0.0000 C   0  0
   -1.4138   -0.1414    0.0000 C   0  0
    1.4241   -0.1172    0.0000 C   0  0
   -1.8931    0.1241    0.0000 C   0  0
    1.8897    0.1552    0.0000 C   0  0
   -2.3655   -0.1483    0.0000 C   0  0
    2.3655   -0.1138    0.0000 C   0  0
   -2.8345    0.1207    0.0000 C   0  0
    2.8345    0.1655    0.0000 C   0  0
   -3.3103   -0.1552    0.0000 C   0  0
    3.3103   -0.1034    0.0000 C   0  0
   -3.7793    0.1103    0.0000 C   0  0
    3.7828    0.1724    0.0000 C   0  0
   -4.2517   -0.1655    0.0000 C   0  0
    4.2552   -0.0966    0.0000 C   0  0
   -4.7310    0.1034    0.0000 C   0  0
    4.7241    0.1793    0.0000 C   0  0
   -5.1931   -0.1724    0.0000 C   0  0
    5.1966   -0.0897    0.0000 C   0  0
   -5.6724    0.0966    0.0000 C   0  0
    5.6655    0.1828    0.0000 C   0  0
   -6.1379   -0.1793    0.0000 C   0  0
    6.1379   -0.0862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C08381
CPD-7871
LMFA05000002

> <Synonyms>
Hexacosan-1-ol
 1-Hexacosanol
1-hexacosanol
LMFA05000002

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexacosan-1-ol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
5403

> <Molecular_Formula>
C26H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.417465

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   -0.7414    0.6069    0.0000 C   0  0
    0.0069    0.9517    0.0000 S   0  0
   -0.9345   -0.2034    0.0000 S   0  0
    0.7552    0.5862    0.0000 S   0  0
   -0.4241   -0.8586    0.0000 S   0  0
    0.9310   -0.2207    0.0000 C   0  0
    0.4069   -0.8621    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
C08382

> <Synonyms>
Lenthionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lenthionine

> <Canonical_Smiles>
C1SSCSSS1

> <MMDid>
5404

> <Molecular_Formula>
C2H4S5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.891655

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.3586    0.2069    0.0000 C   0  0
    0.3586   -0.2069    0.0000 S   0  0
   -1.0759   -0.2069    0.0000 C   0  0
    1.0759    0.2069    0.0000 S   0  0
   -1.7931    0.2069    0.0000 C   0  0
    1.7931   -0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  1  0
M  END
> <Source_Id>
C08383

> <Synonyms>
Methyl allyl disulfide
 Allyl methyl disulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl allyl disulfide

> <Canonical_Smiles>
CSSCC=C

> <MMDid>
5405

> <Molecular_Formula>
C4H8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.006742

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
   -0.0034   -0.1207    0.0000 C   0  0
   -0.4207    0.1345    0.0000 C   0  0
    0.4276    0.1345    0.0000 C   0  0
   -0.8552   -0.1207    0.0000 C   0  0
    0.8621   -0.1207    0.0000 C   0  0
   -1.3000    0.1345    0.0000 C   0  0
    1.3035    0.1345    0.0000 C   0  0
   -1.7483   -0.1207    0.0000 C   0  0
    1.7414   -0.1207    0.0000 C   0  0
   -2.2000    0.1345    0.0000 C   0  0
    2.1793    0.1345    0.0000 C   0  0
   -2.6138   -0.1207    0.0000 C   0  0
    2.6138   -0.1207    0.0000 C   0  0
   -3.0448    0.1345    0.0000 C   0  0
    3.0517    0.1069    0.0000 C   0  0
   -3.5069   -0.1207    0.0000 C   0  0
    3.4966   -0.1207    0.0000 C   0  0
   -3.9448    0.1345    0.0000 C   0  0
    3.9276    0.1345    0.0000 C   0  0
   -4.3621   -0.1207    0.0000 C   0  0
    4.3690   -0.1207    0.0000 C   0  0
   -4.7931    0.1414    0.0000 C   0  0
    4.8035    0.1069    0.0000 C   0  0
   -5.2586   -0.1207    0.0000 C   0  0
    5.2621   -0.1207    0.0000 C   0  0
   -5.7000    0.1345    0.0000 C   0  0
    5.7103    0.1069    0.0000 C   0  0
   -6.1345   -0.1207    0.0000 C   0  0
    6.1414   -0.1207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C08384
CPD-7940
LMFA11000005

> <Synonyms>
Nonacosane
nonacosane
LMFA11000005

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nonacosane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
5406

> <Molecular_Formula>
C29H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.4695

$$$$

  SciTegic01210910582D

 30 29  0  0  0  0            999 V2000
   -1.6793   -0.1448    0.0000 C   0  0
   -2.1172    0.1103    0.0000 C   0  0  2  0  0  0
   -1.2448    0.1103    0.0000 C   0  0
   -2.5586   -0.1448    0.0000 C   0  0
   -2.1172    0.6172    0.0000 O   0  0
   -0.8034   -0.1448    0.0000 C   0  0
   -2.9966    0.1103    0.0000 C   0  0
   -0.3655    0.1103    0.0000 C   0  0
   -3.4345   -0.1448    0.0000 C   0  0
    0.0724   -0.1448    0.0000 C   0  0
   -3.8724    0.1103    0.0000 C   0  0
    0.5103    0.1103    0.0000 C   0  0
   -4.3138   -0.1448    0.0000 C   0  0
    0.9517   -0.1448    0.0000 C   0  0
   -4.7517    0.1103    0.0000 C   0  0
    1.3897    0.1103    0.0000 C   0  0
   -5.1862   -0.1448    0.0000 C   0  0
    1.8241   -0.1448    0.0000 C   0  0
   -5.6276    0.1103    0.0000 C   0  0
    2.2655    0.1103    0.0000 C   0  0
   -6.0655   -0.1448    0.0000 C   0  0
    2.7034   -0.1448    0.0000 C   0  0
    3.1414    0.1103    0.0000 C   0  0
    3.5793   -0.1448    0.0000 C   0  0
    4.0207    0.1103    0.0000 C   0  0
    4.4586   -0.1448    0.0000 C   0  0
    4.8966    0.1103    0.0000 C   0  0
    5.3345   -0.1448    0.0000 C   0  0
    5.7724    0.1103    0.0000 C   0  0
    6.2103   -0.1448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C08385

> <Synonyms>
Nonacosan-10-ol
 10-Nonacosanol, (+-)-
 Ginnol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nonacosan-10-ol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC

> <MMDid>
5407

> <Molecular_Formula>
C29H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.464415

$$$$

  SciTegic01210910582D

 30 29  0  0  0  0            999 V2000
   -1.6793   -0.1448    0.0000 C   0  0
   -2.1172    0.1103    0.0000 C   0  0
   -1.2448    0.1103    0.0000 C   0  0
   -2.5586   -0.1448    0.0000 C   0  0
   -2.1172    0.6172    0.0000 O   0  0
   -0.8034   -0.1448    0.0000 C   0  0
   -2.9966    0.1103    0.0000 C   0  0
   -0.3655    0.1103    0.0000 C   0  0
   -3.4345   -0.1448    0.0000 C   0  0
    0.0724   -0.1448    0.0000 C   0  0
   -3.8724    0.1103    0.0000 C   0  0
    0.5103    0.1103    0.0000 C   0  0
   -4.3138   -0.1448    0.0000 C   0  0
    0.9517   -0.1448    0.0000 C   0  0
   -4.7517    0.1103    0.0000 C   0  0
    1.3897    0.1103    0.0000 C   0  0
   -5.1862   -0.1448    0.0000 C   0  0
    1.8241   -0.1448    0.0000 C   0  0
   -5.6276    0.1103    0.0000 C   0  0
    2.2655    0.1103    0.0000 C   0  0
   -6.0655   -0.1448    0.0000 C   0  0
    2.7034   -0.1448    0.0000 C   0  0
    3.1414    0.1103    0.0000 C   0  0
    3.5793   -0.1448    0.0000 C   0  0
    4.0207    0.1103    0.0000 C   0  0
    4.4586   -0.1448    0.0000 C   0  0
    4.8966    0.1103    0.0000 C   0  0
    5.3345   -0.1448    0.0000 C   0  0
    5.7724    0.1103    0.0000 C   0  0
    6.2103   -0.1448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C08386

> <Synonyms>
Nonacosan-10-one
 Ginnone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nonacosan-10-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC

> <MMDid>
5408

> <Molecular_Formula>
C29H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.448765

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
    0.0000   -0.1207    0.0000 C   0  0
   -0.4379    0.1310    0.0000 C   0  0
    0.4379    0.1310    0.0000 C   0  0
   -0.8793   -0.1207    0.0000 C   0  0
    0.8759   -0.1207    0.0000 C   0  0
   -1.3138    0.1310    0.0000 C   0  0
    1.3172    0.1310    0.0000 C   0  0
   -1.7552   -0.1207    0.0000 C   0  0
    1.7517   -0.1207    0.0000 C   0  0
   -2.1966    0.1310    0.0000 C   0  0
    2.1931    0.1310    0.0000 C   0  0
   -2.6310   -0.1207    0.0000 C   0  0
    2.6310   -0.1207    0.0000 C   0  0
   -3.0724    0.1310    0.0000 C   0  0
    3.0690    0.1310    0.0000 C   0  0
   -3.5069   -0.1207    0.0000 C   0  0
    3.5103   -0.1207    0.0000 C   0  0
   -3.9483    0.1310    0.0000 C   0  0
    3.9483    0.1310    0.0000 C   0  0
   -4.3897   -0.1207    0.0000 C   0  0
    4.3862   -0.1207    0.0000 C   0  0
   -4.8241    0.1310    0.0000 C   0  0
    4.8207    0.1310    0.0000 C   0  0
   -5.2655   -0.1207    0.0000 C   0  0
    5.2655   -0.1207    0.0000 C   0  0
   -5.7000    0.1310    0.0000 C   0  0
    5.7035    0.1310    0.0000 C   0  0
   -6.1379   -0.1207    0.0000 C   0  0
    6.1379   -0.1207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C08387
CPD-7872
LMFA05000003

> <Synonyms>
Octacosan-1-ol
 1-Octacosanol
 Octacosanol
1-octacosanol
LMFA05000003

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Octacosan-1-ol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
5409

> <Molecular_Formula>
C28H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.448765

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    0.0000    0.2172    0.0000 C   0  0
    0.7138   -0.1966    0.0000 C   0  0
   -0.7138   -0.1828    0.0000 C   0  0
    1.4448    0.2034    0.0000 C   0  0
   -1.4379    0.2310    0.0000 C   0  0
    2.1517   -0.2103    0.0000 C   0  0
   -2.1552   -0.1690    0.0000 C   0  0
    2.8828    0.1862    0.0000 C   0  0
   -2.8759    0.2448    0.0000 C   0  0
    3.5966   -0.2241    0.0000 C   0  0
   -3.6034   -0.1552    0.0000 C   0  0
    4.3276    0.1724    0.0000 C   0  0
   -4.3172    0.2586    0.0000 C   0  0
    5.0345   -0.2379    0.0000 C   0  0
   -5.0448   -0.1379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C08388
CPD-7946
LMFA11000006
DB03715

> <Synonyms>
Pentadecane
 n-Pentadecane
pentadecane
LMFA11000006
Pentadecane

> <Source>
KEGG_Compound
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Pentadecane

> <Canonical_Smiles>
CCCCCCCCCCCCCCC

> <MMDid>
5410

> <Molecular_Formula>
C15H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.2504

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -0.0241   -0.3345    0.0000 C   0  0
   -0.7069    0.0552    0.0000 C   0  0
    0.6586    0.0517    0.0000 S   0  0
   -1.3862   -0.3345    0.0000 C   0  0
    1.4586    0.5621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  2  0
M  END
> <Source_Id>
C08389

> <Synonyms>
Propanethial S-oxide
 Thiopropanal S-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propanethial S-oxide

> <Canonical_Smiles>
CCC=S=O

> <MMDid>
5411

> <Molecular_Formula>
C3H6OS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.013936

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   -0.3586    0.2069    0.0000 C   0  0
    0.3586   -0.2069    0.0000 C   0  0
   -1.0759   -0.2069    0.0000 C   0  0
    1.0759    0.2069    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C08390

> <Synonyms>
Propane-1-thiol
 Propanethiol
 Propyl mercaptan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propane-1-thiol

> <Canonical_Smiles>
CCCS

> <MMDid>
5412

> <Molecular_Formula>
C3H8S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.034671

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.7138   -0.4103    0.0000 C   0  0
   -0.0034    0.8241    0.0000 C   0  0
   -0.7138   -0.4138    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C08391

> <Synonyms>
Propane-2-thiol
 Isopropyl mercaptan
 2-Propanethiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propane-2-thiol

> <Canonical_Smiles>
CC(C)S

> <MMDid>
5413

> <Molecular_Formula>
C3H8S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.034671

$$$$

  SciTegic01210910582D

 31 30  0  0  0  0            999 V2000
    0.0000    0.1207    0.0000 C   0  0
   -0.4138   -0.1138    0.0000 C   0  0
    0.4103   -0.1138    0.0000 C   0  0
   -0.8172    0.1207    0.0000 C   0  0
    0.8207    0.1207    0.0000 C   0  0
   -1.2276   -0.1138    0.0000 C   0  0
    1.2276   -0.1138    0.0000 C   0  0
   -1.6345    0.1207    0.0000 C   0  0
    1.6379    0.1207    0.0000 C   0  0
   -2.0483   -0.1138    0.0000 C   0  0
    2.0448   -0.1138    0.0000 C   0  0
   -2.4586    0.1207    0.0000 C   0  0
    2.4552    0.1207    0.0000 C   0  0
   -2.8655   -0.1138    0.0000 C   0  0
    2.8690   -0.1138    0.0000 C   0  0
   -3.2759    0.1207    0.0000 C   0  0
    3.2759    0.1207    0.0000 C   0  0
   -3.6828   -0.1138    0.0000 C   0  0
    3.6862   -0.1138    0.0000 C   0  0
   -4.0931    0.1207    0.0000 C   0  0
    4.0897    0.1207    0.0000 C   0  0
   -4.5069   -0.1138    0.0000 C   0  0
    4.5034   -0.1138    0.0000 C   0  0
   -4.9138    0.1207    0.0000 C   0  0
    4.9138    0.1207    0.0000 C   0  0
   -5.3241   -0.1138    0.0000 C   0  0
    5.3207   -0.1138    0.0000 C   0  0
   -5.7276    0.1207    0.0000 C   0  0
    5.7310    0.1207    0.0000 C   0  0
   -6.1379   -0.1138    0.0000 C   0  0
    6.1379   -0.1138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
M  END
> <Source_Id>
C08392
CPD-7877
LMFA05000006

> <Synonyms>
Triacontan-1-ol
 1-Triacontanol
 Myricyl alcohol
1-triacontanol
LMFA05000006

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Triacontan-1-ol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
5414

> <Molecular_Formula>
C30H62O

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.480065

$$$$

  SciTegic01210910582D

 33 32  0  0  0  0            999 V2000
   -0.0069   -0.1034    0.0000 C   0  0
   -0.3690    0.1000    0.0000 C   0  0
    0.3586    0.1000    0.0000 C   0  0
   -0.7448   -0.1034    0.0000 C   0  0
    0.7345   -0.1034    0.0000 C   0  0
   -1.1448    0.1000    0.0000 C   0  0
    1.1448    0.1000    0.0000 C   0  0
   -1.5207   -0.1034    0.0000 C   0  0
    1.5241   -0.1034    0.0000 C   0  0
   -1.8897    0.1000    0.0000 C   0  0
    1.9035    0.1000    0.0000 C   0  0
   -2.2966   -0.1034    0.0000 C   0  0
    2.2793   -0.1034    0.0000 C   0  0
   -2.7000    0.1000    0.0000 C   0  0
    2.6828    0.1241    0.0000 C   0  0
   -3.0621   -0.1034    0.0000 C   0  0
    3.0483   -0.1034    0.0000 C   0  0
   -3.4586    0.1000    0.0000 C   0  0
    3.4448    0.1241    0.0000 C   0  0
   -3.8379   -0.1034    0.0000 C   0  0
    3.8414   -0.0793    0.0000 C   0  0
   -4.2103    0.1000    0.0000 C   0  0
    4.2138    0.1345    0.0000 C   0  0
   -4.5966   -0.1138    0.0000 C   0  0
    4.6172   -0.1034    0.0000 C   0  0
   -4.9793    0.0793    0.0000 C   0  0
    4.9793    0.1241    0.0000 C   0  0
   -5.3621   -0.1138    0.0000 C   0  0
    5.3828   -0.0793    0.0000 C   0  0
   -5.7414    0.1000    0.0000 C   0  0
    5.7621    0.1345    0.0000 C   0  0
   -6.1379   -0.1138    0.0000 C   0  0
    6.1379   -0.0793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
M  END
> <Source_Id>
C08393
CPD-7950

> <Synonyms>
Tritriacontane
tritriacontane

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tritriacontane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
5415

> <Molecular_Formula>
C33H68

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.5321

$$$$

  SciTegic01210910582D

 35 34  0  0  0  0            999 V2000
   -0.3828    0.0828    0.0000 C   0  0
    0.0000   -0.1414    0.0000 C   0  0
   -0.7690   -0.1414    0.0000 C   0  0
   -0.3828    0.5241    0.0000 O   0  0
    0.3828    0.0828    0.0000 C   0  0
   -1.1517    0.0828    0.0000 C   0  0
    0.7690   -0.1414    0.0000 C   0  0
    0.3828    0.5241    0.0000 O   0  0
   -1.5345   -0.1414    0.0000 C   0  0
    1.1517    0.0828    0.0000 C   0  0
   -1.9172    0.0828    0.0000 C   0  0
    1.5345   -0.1414    0.0000 C   0  0
   -2.3000   -0.1414    0.0000 C   0  0
    1.9172    0.0828    0.0000 C   0  0
   -2.6862    0.0828    0.0000 C   0  0
    2.3000   -0.1414    0.0000 C   0  0
   -3.0690   -0.1414    0.0000 C   0  0
    2.6862    0.0828    0.0000 C   0  0
   -3.4517    0.0828    0.0000 C   0  0
    3.0690   -0.1414    0.0000 C   0  0
   -3.8379   -0.1414    0.0000 C   0  0
    3.4517    0.0828    0.0000 C   0  0
   -4.2207    0.0828    0.0000 C   0  0
    3.8379   -0.1414    0.0000 C   0  0
   -4.6034   -0.1414    0.0000 C   0  0
    4.2207    0.0828    0.0000 C   0  0
   -4.9862    0.0828    0.0000 C   0  0
    4.6034   -0.1414    0.0000 C   0  0
   -5.3690   -0.1414    0.0000 C   0  0
    4.9862    0.0828    0.0000 C   0  0
   -5.7552    0.0828    0.0000 C   0  0
    5.3690   -0.1414    0.0000 C   0  0
   -6.1379   -0.1414    0.0000 C   0  0
    5.7552    0.0828    0.0000 C   0  0
    6.1379   -0.1414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Source_Id>
C08394

> <Synonyms>
Tritriacontane-16,18-dione
 N-Tritriacontane-16,18-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tritriacontane-16,18-dione

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC

> <MMDid>
5416

> <Molecular_Formula>
C33H64O2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.49063

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.0000    0.4483    0.0000 C   0  0
   -0.7172    0.8586    0.0000 C   0  0
    0.7172    0.0310    0.0000 C   0  0
   -1.4379    0.4483    0.0000 C   0  0
    1.4379   -0.3828    0.0000 C   0  0
   -2.1552    0.8586    0.0000 C   0  0
    2.1552   -0.8000    0.0000 C   0  0
   -2.8690    0.4483    0.0000 C   0  0
    2.8690   -1.2103    0.0000 C   0  0
   -3.5897    0.8586    0.0000 C   0  0
    3.5897   -0.8000    0.0000 C   0  0
   -4.3069    0.4483    0.0000 C   0  0
    4.3069   -1.2103    0.0000 C   0  0
  1  2  1  0
  1  3  3  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  3  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C08395

> <Synonyms>
Aethusin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aethusin

> <Canonical_Smiles>
CC\C=C\C=C\C#CC#C\C=C\C

> <MMDid>
5417

> <Molecular_Formula>
C13H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.10955

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -2.8000    0.6241    0.0000 C   0  0
   -2.0828    0.2069    0.0000 C   0  0
   -3.5207    0.2069    0.0000 N   0  0
   -2.8000    1.4517    0.0000 O   0  0
   -1.3621    0.6241    0.0000 C   0  0
   -4.2379    0.6241    0.0000 C   0  0
   -0.6448    0.2069    0.0000 C   0  0
   -4.9552    0.2069    0.0000 C   0  0
    0.0724    0.6241    0.0000 C   0  0
   -5.6724    0.6241    0.0000 C   0  0
   -4.9552   -0.6241    0.0000 C   0  0
    0.7897    0.2069    0.0000 C   0  0
    1.5069    0.6241    0.0000 C   0  0
    2.2241    0.2069    0.0000 C   0  0
    2.9448   -0.2069    0.0000 C   0  0
    3.6621   -0.6241    0.0000 C   0  0
    4.3828   -1.0345    0.0000 C   0  0
    5.1000   -1.4517    0.0000 C   0  0
    5.8172   -1.0345    0.0000 C   0  0
    6.5345   -1.4517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C08396

> <Synonyms>
Anacyclin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anacyclin

> <Canonical_Smiles>
CCCC#CC#CCC\C=C\C=C\C(=O)NCC(C)C

> <MMDid>
5418

> <Molecular_Formula>
C18H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.193614

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.5379    0.0517    0.0000 C   0  0
    1.3655    0.0517    0.0000 C   0  0
   -0.1103   -0.3241    0.0000 S   0  0
    0.5414    0.7966    0.0000 C   0  0
    1.3690    0.8000    0.0000 C   0  0
    2.0172   -0.3276    0.0000 S   0  0
   -0.7552    0.0552    0.0000 C   0  0
   -0.7552    0.8034    0.0000 C   0  0
    2.6621    0.8000    0.0000 C   0  0
    2.6621    0.0483    0.0000 C   0  0
   -1.4069   -0.3207    0.0000 C   0  0
   -2.0621   -0.6897    0.0000 C   0  0
   -2.7103   -1.0586    0.0000 C   0  0
   -3.3552   -0.6862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
  7  8  2  0
  9 10  2  0
M  END
> <Source_Id>
C08397

> <Synonyms>
5-(3-Buten-1-ynyl)-2,2'-bithienyl
 5-(3-Buten-1-ynyl)-2,2'-bithiophene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(3-Buten-1-ynyl)-2,2'-bithienyl

> <Canonical_Smiles>
C=CC#Cc1ccc(s1)c2cccs2

> <MMDid>
5419

> <Molecular_Formula>
C12H8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.006742

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    0.8862    0.3828    0.0000 C   0  0
    0.1655    0.7966    0.0000 C   0  0
    0.8862   -0.4483    0.0000 C   0  0
    1.6035    0.7966    0.0000 C   0  0
   -0.5517    0.3828    0.0000 C   0  0
    0.1655    1.6276    0.0000 O   0  0
    1.6035   -0.8621    0.0000 C   0  0
    2.3172    0.3828    0.0000 C   0  0
   -1.2724   -0.0310    0.0000 C   0  0
    2.3172   -0.4483    0.0000 C   0  0
   -1.9897   -0.4483    0.0000 C   0  0
   -2.7103   -0.8586    0.0000 C   0  0
   -3.4241   -1.2759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  3  0
  7 10  2  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
  8 10  1  0
M  END
> <Source_Id>
C08398

> <Synonyms>
Capillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Capillin

> <Canonical_Smiles>
CC#CC#CC(=O)c1ccccc1

> <MMDid>
5420

> <Molecular_Formula>
C12H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.057515

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    1.6172   -0.2276    0.0000 C   0  0
    0.9034    0.1828    0.0000 C   0  0
    1.7069   -1.0517    0.0000 C   0  0
    2.3759    0.1034    0.0000 O   0  0
    0.1897    0.5966    0.0000 C   0  0
    2.5138   -1.2241    0.0000 C   0  0
    2.9276   -0.5069    0.0000 C   0  0
   -0.5241    1.0103    0.0000 C   0  0
   -1.2379    0.5966    0.0000 C   0  0
   -1.2379   -0.2276    0.0000 C   0  0
   -1.9517    1.0103    0.0000 C   0  0
   -1.9517   -0.6379    0.0000 C   0  0
   -2.6655    0.5966    0.0000 C   0  0
   -2.6655   -0.2276    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  3  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
  6  7  2  0
 13 14  2  0
M  END
> <Source_Id>
C08399

> <Synonyms>
Carlina oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carlina oxide

> <Canonical_Smiles>
C(C#Cc1occc1)c2ccccc2

> <MMDid>
5421

> <Molecular_Formula>
C13H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.073165

$$$$

  SciTegic01210910582D

 27 27  0  0  0  0            999 V2000
    0.5517   -0.6103    0.0000 C   0  0  1  0  0  0
   -0.1241   -1.0000    0.0000 O   0  0
    0.5414    0.2379    0.0000 S   0  0
    1.2310   -1.0035    0.0000 C   0  0  1  0  0  0
   -0.1241   -1.7793    0.0000 C   0  0  1  0  0  0
    0.5483    1.0138    0.0000 C   0  0
    1.2276   -1.7828    0.0000 C   0  0  2  0  0  0
    1.9035   -0.6172    0.0000 O   0  0
    0.5483   -2.1724    0.0000 C   0  0  2  0  0  0
   -0.8000   -2.1828    0.0000 C   0  0
   -0.1931    1.4379    0.0000 C   0  0
    1.2241    1.4103    0.0000 N   0  0
    1.9000   -2.1793    0.0000 O   0  0
    0.5414   -2.9552    0.0000 O   0  0
   -1.4828   -1.7966    0.0000 O   0  0
   -0.9345    1.0172    0.0000 C   0  0
    1.8931    1.8069    0.0000 O   0  0
   -1.6759    1.4448    0.0000 C   0  0
    2.6310    1.2586    0.0000 S   0  0
   -2.4172    1.0241    0.0000 C   0  0
    3.2621    1.9724    0.0000 O   0  0
    1.9759    0.5793    0.0000 O   0  0
    3.3897    0.7793    0.0000 O   0  5
   -3.1621    1.4483    0.0000 C   0  0
   -3.9034    1.0276    0.0000 S   0  0
   -4.6483    1.4517    0.0000 C   0  0
   -3.9000    0.1759    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  7  9  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08400

> <Synonyms>
Glucoalyssin
 beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoalyssin

> <Canonical_Smiles>
CS(=O)CCCCC\C(=N/OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5422

> <Molecular_Formula>
C13H24NO10S3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
450.055688

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    0.4034   -0.6034    0.0000 C   0  0  1  0  0  0
   -0.2759   -0.9931    0.0000 O   0  0
    0.3931    0.2414    0.0000 S   0  0
    1.0793   -0.9966    0.0000 C   0  0  1  0  0  0
   -0.2759   -1.7759    0.0000 C   0  0  1  0  0  0
    0.4000    1.0207    0.0000 C   0  0
    1.0759   -1.7793    0.0000 C   0  0  2  0  0  0
    1.7552   -0.6103    0.0000 O   0  0
    0.4000   -2.1690    0.0000 C   0  0  2  0  0  0
   -0.9517   -2.1793    0.0000 C   0  0
    1.0724    1.4172    0.0000 N   0  0
   -0.3414    1.4483    0.0000 C   0  0
    1.7517   -2.1759    0.0000 O   0  0
    0.3931   -2.9483    0.0000 O   0  0
   -1.6310   -1.7931    0.0000 O   0  0
    1.7414    1.8138    0.0000 O   0  0
   -1.0828    1.0241    0.0000 C   0  0
    2.4793    1.2655    0.0000 S   0  0
   -1.8276    1.4552    0.0000 C   0  0
    3.1103    1.9793    0.0000 O   0  0
    1.8276    0.5862    0.0000 O   0  0
    3.2414    0.7828    0.0000 O   0  5
   -2.5690    1.0276    0.0000 C   0  0
   -3.3138    1.4586    0.0000 C   0  0
   -4.0552    1.0345    0.0000 S   0  0
   -4.7966    1.4655    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08401

> <Synonyms>
Glucoberteroin
 Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoberteroin

> <Canonical_Smiles>
CSCCCCC\C(=N/OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5423

> <Molecular_Formula>
C13H24NO9S3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
434.060773

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   -2.3069    0.6759    0.0000 C   0  0
   -1.5862    0.2621    0.0000 C   0  0
   -3.0241    0.2621    0.0000 C   0  0
   -0.8690    0.6759    0.0000 C   0  0
   -3.7414    0.6759    0.0000 C   0  0  3  0  0  0
   -0.1483    0.2621    0.0000 C   0  0
   -4.4621    0.2621    0.0000 C   0  0
   -3.7414    1.5069    0.0000 O   0  0
    0.5655    0.6759    0.0000 C   0  0
   -5.1793    0.6759    0.0000 C   0  0
    1.2828    0.2621    0.0000 C   0  0
   -5.8931    0.2621    0.0000 C   0  0
    2.0035   -0.1517    0.0000 C   0  0
    2.7207   -0.5690    0.0000 C   0  0
    3.4414   -0.9793    0.0000 C   0  0
    4.1586   -1.3966    0.0000 C   0  0
    4.8759   -0.9793    0.0000 C   0  0
    5.5966   -1.3966    0.0000 C   0  0
    6.3103   -0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  4
  6  9  2  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C08402

> <Synonyms>
Cicutoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cicutoxin

> <Canonical_Smiles>
CCCC(O)\C=C\C=C\C=C\C#CC#CCCCO

> <MMDid>
5424

> <Molecular_Formula>
C17H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.16198

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
    0.0345   -0.5034    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.8966    0.0000 O   0  0
    0.7138   -0.9000    0.0000 C   0  0  1  0  0  0
    0.0241    0.3483    0.0000 S   0  0
   -0.6448   -1.6759    0.0000 C   0  0  1  0  0  0
    0.7103   -1.6793    0.0000 C   0  0  2  0  0  0
    1.3897   -0.5103    0.0000 O   0  0
    0.0310    1.1310    0.0000 C   0  0
    0.0310   -2.0759    0.0000 C   0  0  2  0  0  0
   -1.3276   -2.0862    0.0000 C   0  0
    1.3862   -2.0828    0.0000 O   0  0
    0.7069    1.5310    0.0000 N   0  0
   -0.7138    1.5621    0.0000 C   0  0
    0.0241   -2.8586    0.0000 O   0  0
   -2.0103   -1.7000    0.0000 O   0  0
    1.3828    1.9276    0.0000 O   0  0
   -1.4586    1.1345    0.0000 C   0  0
    2.1207    1.3724    0.0000 S   0  0
   -2.2103    1.5690    0.0000 C   0  0
    2.7552    2.0931    0.0000 O   0  0
    1.4690    0.6931    0.0000 O   0  0
    2.8862    0.8931    0.0000 O   0  5
   -2.9552    1.1379    0.0000 C   0  0
   -3.7000    1.5724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  2  0
  6  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08403

> <Synonyms>
Glucobrassicanapin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucobrassicanapin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\CCCC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5425

> <Molecular_Formula>
C12H20NO9S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
386.057402

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -0.4897   -0.2310    0.0000 C   0  0  2  0  0  0
   -1.1793   -0.6276    0.0000 O   0  0
    0.1966   -0.6310    0.0000 C   0  0  1  0  0  0
   -0.5000    0.6276    0.0000 S   0  0
   -1.1793   -1.4241    0.0000 C   0  0  1  0  0  0
    0.1931   -1.4276    0.0000 C   0  0  2  0  0  0
    0.8793   -0.2379    0.0000 O   0  0
   -0.4931    1.4172    0.0000 C   0  0
   -0.4931   -1.8207    0.0000 C   0  0  2  0  0  0
   -1.8655   -1.8310    0.0000 C   0  0
    0.8759   -1.8276    0.0000 O   0  0
    0.1897    1.8207    0.0000 N   0  0
   -1.1828    1.8172    0.0000 C   0  0
   -0.5000   -2.6138    0.0000 O   0  0
   -2.5621   -1.4414    0.0000 O   0  0
    0.8724    2.2207    0.0000 O   0  0
    1.6172    1.6655    0.0000 S   0  0
    2.2621    2.3897    0.0000 O   0  0
    0.9552    0.9759    0.0000 O   0  0
    2.3897    1.1793    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  6  9  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
C08404

> <Synonyms>
Glucocapparin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucocapparin

> <Canonical_Smiles>
C\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5426

> <Molecular_Formula>
C8H14NO9S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
332.010452

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    0.2621   -0.5414    0.0000 C   0  0  2  0  0  0
    0.2517    0.3069    0.0000 S   0  0
   -0.4172   -0.9276    0.0000 O   0  0
    0.9379   -0.9310    0.0000 C   0  0  1  0  0  0
    0.2552    1.0828    0.0000 C   0  0
   -0.4172   -1.7103    0.0000 C   0  0  1  0  0  0
    0.9345   -1.7138    0.0000 C   0  0  2  0  0  0
    1.6069   -0.5483    0.0000 O   0  0
   -0.4862    1.5069    0.0000 C   0  0
    0.9310    1.4828    0.0000 N   0  0
    0.2586   -2.1034    0.0000 C   0  0  2  0  0  0
   -1.0931   -2.1138    0.0000 C   0  0
    1.6035   -2.1103    0.0000 O   0  0
   -1.2276    1.0862    0.0000 C   0  0
    1.6000    1.8759    0.0000 O   0  0
    0.2517   -2.8828    0.0000 O   0  0
   -1.7724   -1.7276    0.0000 O   0  0
   -1.9690    1.5103    0.0000 C   0  0
    2.3345    1.3276    0.0000 S   0  0
   -2.7172    1.0897    0.0000 S   0  0
    2.9655    2.0448    0.0000 O   0  0
    1.6862    0.6517    0.0000 O   0  0
    3.1000    0.8483    0.0000 O   0  5
   -3.4586    1.5241    0.0000 C   0  0
   -2.1034    0.4828    0.0000 O   0  0
   -3.3207    0.4828    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 20 25  2  0
 20 26  2  0
  7 11  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08405

> <Synonyms>
Glucocheirolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucocheirolin

> <Canonical_Smiles>
CS(=O)(=O)CCC\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5427

> <Molecular_Formula>
C11H20NO11S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
438.019303

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.0138   -0.4724    0.0000 C   0  0  2  0  0  0
    0.0034    0.3759    0.0000 S   0  0
   -0.6655   -0.8621    0.0000 O   0  0
    0.6862   -0.8655    0.0000 C   0  0  1  0  0  0
    0.0103    1.1517    0.0000 C   0  0
   -0.6655   -1.6414    0.0000 C   0  0  1  0  0  0
    0.6828   -1.6483    0.0000 C   0  0  2  0  0  0
    1.3621   -0.4793    0.0000 O   0  0
   -0.7345    1.5828    0.0000 C   0  0
    0.6793    1.5483    0.0000 N   0  0
    0.0103   -2.0345    0.0000 C   0  0  2  0  0  0
   -1.3414   -2.0448    0.0000 C   0  0
    1.3586   -2.0414    0.0000 O   0  0
   -1.4793    1.1552    0.0000 C   0  0  1  0  0  0
    1.3552    1.9448    0.0000 O   0  0
    0.0034   -2.8172    0.0000 O   0  0
   -2.0241   -1.6621    0.0000 O   0  0
   -2.2276    1.5862    0.0000 C   0  0
   -1.0448    0.4000    0.0000 C   0  0
   -2.1069    0.5379    0.0000 O   0  0
    2.0862    1.3966    0.0000 S   0  0
   -2.9690    1.1517    0.0000 C   0  0
    2.7207    2.1103    0.0000 O   0  0
    1.4379    0.7172    0.0000 O   0  0
    2.8483    0.9172    0.0000 O   0  5
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  6
 14 20  1  1
 15 21  1  0
 18 22  1  0
 21 23  2  0
 21 24  2  0
 21 25  1  0
  7 11  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C08406

> <Synonyms>
Glucocleomin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucocleomin

> <Canonical_Smiles>
CC[C@](C)(O)C\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5428

> <Molecular_Formula>
C12H22NO10S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
404.067967

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.2207   -0.4862    0.0000 C   0  0  2  0  0  0
   -0.2310    0.3586    0.0000 S   0  0
   -0.9069   -0.8828    0.0000 O   0  0
    0.4552   -0.8862    0.0000 C   0  0  1  0  0  0
   -0.2241    1.1414    0.0000 C   0  0
   -0.9069   -1.6655    0.0000 C   0  0  1  0  0  0
    0.4517   -1.6690    0.0000 C   0  0  2  0  0  0
    1.1345   -0.4931    0.0000 O   0  0
    0.4483    1.5414    0.0000 N   0  0
   -0.9724    1.5759    0.0000 C   0  0  2  0  0  0
   -0.2241   -2.0621    0.0000 C   0  0  2  0  0  0
   -1.5828   -2.0724    0.0000 C   0  0
    1.1310   -2.0690    0.0000 O   0  0
    1.1276    1.9379    0.0000 O   0  0
   -1.7241    1.1448    0.0000 C   0  0
   -0.9655    2.4414    0.0000 C   0  0
   -0.2310   -2.8483    0.0000 O   0  0
   -2.2690   -1.6828    0.0000 O   0  0
    1.8621    1.3862    0.0000 S   0  0
   -2.4759    1.5793    0.0000 C   0  0
    2.5000    2.1034    0.0000 O   0  0
    1.2069    0.7069    0.0000 O   0  0
    2.6276    0.9069    0.0000 O   0  5
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 10 16  1  6
 11 17  1  6
 12 18  1  0
 14 19  1  0
 15 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
  7 11  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08407

> <Synonyms>
Glucocochlearin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucocochlearin

> <Canonical_Smiles>
CC[C@H](C)\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5429

> <Molecular_Formula>
C11H20NO9S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
374.057402

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -0.0862   -0.4310    0.0000 C   0  0  1  0  0  0
    0.5897   -0.8276    0.0000 C   0  0  1  0  0  0
   -0.7724   -0.8241    0.0000 O   0  0
   -0.0966    0.4207    0.0000 S   0  0
    0.5862   -1.6103    0.0000 C   0  0  2  0  0  0
    1.2690   -0.4379    0.0000 O   0  0
   -0.7724   -1.6069    0.0000 C   0  0  1  0  0  0
   -0.0931    1.2034    0.0000 C   0  0
   -0.0897   -2.0035    0.0000 C   0  0  1  0  0  0
    1.2655   -2.0103    0.0000 O   0  0
   -1.4483   -2.0138    0.0000 C   0  0
    0.5828    1.6035    0.0000 N   0  0
   -0.8379    1.6379    0.0000 C   0  0
   -0.0966   -2.7862    0.0000 O   0  0
   -2.1345   -1.6276    0.0000 O   0  0
    1.2621    1.9966    0.0000 O   0  0
   -1.5931    1.2069    0.0000 C   0  0
    2.0000    1.4448    0.0000 S   0  0
   -1.5862    0.3448    0.0000 C   0  0
   -2.3379    0.7793    0.0000 C   0  0
   -2.3448    1.6414    0.0000 O   0  0
    2.6345    2.1655    0.0000 O   0  0
    1.3414    0.7655    0.0000 O   0  0
    2.7621    0.9655    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 11 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  2  0
 18 24  1  0
  7  9  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C08408

> <Synonyms>
Glucoconringiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoconringiin

> <Canonical_Smiles>
CC(C)(O)C\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5430

> <Molecular_Formula>
C11H20NO10S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
390.052317

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.2138   -0.5483    0.0000 C   0  0  1  0  0  0
   -0.4655   -0.9414    0.0000 O   0  0
    0.2034    0.3034    0.0000 S   0  0
    0.8897   -0.9448    0.0000 C   0  0  1  0  0  0
   -0.4655   -1.7241    0.0000 C   0  0  1  0  0  0
    0.2069    1.0862    0.0000 C   0  0
    0.8862   -1.7276    0.0000 C   0  0  2  0  0  0
    1.5690   -0.5552    0.0000 O   0  0
    0.2103   -2.1207    0.0000 C   0  0  2  0  0  0
   -1.1483   -2.1310    0.0000 C   0  0
   -0.5379    1.5138    0.0000 C   0  0
    0.8828    1.4862    0.0000 N   0  0
    1.5655   -2.1276    0.0000 O   0  0
    0.2034   -2.9035    0.0000 O   0  0
   -1.8345   -1.7448    0.0000 O   0  0
   -1.2828    1.0897    0.0000 C   0  0
    1.5621    1.8828    0.0000 O   0  0
   -2.0310    1.5207    0.0000 C   0  0
    2.3000    1.3276    0.0000 S   0  0
   -2.7793    1.0931    0.0000 C   0  0
    2.9345    2.0483    0.0000 O   0  0
    1.6448    0.6483    0.0000 O   0  0
    3.0621    0.8483    0.0000 O   0  5
   -3.5241    1.5241    0.0000 S   0  0
   -4.2724    1.0897    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
  7  9  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08409

> <Synonyms>
Glucoerucin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoerucin

> <Canonical_Smiles>
CSCCCC\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5431

> <Molecular_Formula>
C12H22NO9S3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
420.045123

$$$$

  SciTegic01210910582D

 27 27  0  0  0  0            999 V2000
    0.4724   -0.7034    0.0000 C   0  0  1  0  0  0
   -0.2069   -1.0931    0.0000 O   0  0
    0.4621    0.1414    0.0000 S   0  0
    1.1448   -1.0966    0.0000 C   0  0  1  0  0  0
   -0.2069   -1.8724    0.0000 C   0  0  1  0  0  0
    0.4655    0.9241    0.0000 C   0  0
    1.1414   -1.8759    0.0000 C   0  0  2  0  0  0
    1.8207   -0.7103    0.0000 O   0  0
    0.4690   -2.2655    0.0000 C   0  0  2  0  0  0
   -0.8828   -2.2759    0.0000 C   0  0
   -0.2759    1.3483    0.0000 C   0  0
    1.1379    1.3207    0.0000 N   0  0
    1.8172   -2.2724    0.0000 O   0  0
    0.4621   -3.0483    0.0000 O   0  0
   -1.5655   -1.8897    0.0000 O   0  0
   -1.0207    0.9276    0.0000 C   0  0
    1.8138    1.7103    0.0000 O   0  0
   -1.7621    1.3552    0.0000 C   0  0
    2.5448    1.1621    0.0000 S   0  0
   -2.5035    0.9310    0.0000 C   0  0
    3.1793    1.8793    0.0000 O   0  0
    1.8966    0.4897    0.0000 O   0  0
    3.3069    0.6862    0.0000 O   0  5
   -3.2448    1.3586    0.0000 S   0  0
   -3.9862    0.9276    0.0000 C   0  0
   -2.6345    1.9690    0.0000 O   0  0
   -3.8552    1.9690    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
  7  9  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08410

> <Synonyms>
Glucoerysolin
 Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoerysolin

> <Canonical_Smiles>
CS(=O)(=O)CCCC\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5432

> <Molecular_Formula>
C12H22NO11S3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
452.034953

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.1517   -0.5103    0.0000 C   0  0  1  0  0  0
   -0.5241   -0.9000    0.0000 O   0  0
    0.1414    0.3345    0.0000 S   0  0
    0.8276   -0.9034    0.0000 C   0  0  1  0  0  0
   -0.5241   -1.6828    0.0000 C   0  0  1  0  0  0
    0.1483    1.1138    0.0000 C   0  0
    0.8241   -1.6862    0.0000 C   0  0  2  0  0  0
    1.5000   -0.5172    0.0000 O   0  0
    0.1483   -2.0759    0.0000 C   0  0  2  0  0  0
   -1.2034   -2.0862    0.0000 C   0  0
    0.8207    1.5103    0.0000 N   0  0
   -0.5931    1.5379    0.0000 C   0  0
    1.4966   -2.0828    0.0000 O   0  0
    0.1414   -2.8552    0.0000 O   0  0
   -1.8828   -1.7000    0.0000 O   0  0
    1.4931    1.9069    0.0000 O   0  0
   -1.3345    1.1172    0.0000 C   0  0
    2.2241    1.3586    0.0000 S   0  0
   -2.0759    1.5414    0.0000 C   0  0
    2.8621    2.0724    0.0000 O   0  0
    1.5759    0.6793    0.0000 O   0  0
    2.9897    0.8759    0.0000 O   0  5
   -2.8241    1.1207    0.0000 S   0  0
   -3.5655    1.5586    0.0000 C   0  0
   -2.8138    0.2621    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
  7  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08411

> <Synonyms>
Glucoiberin
 beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoiberin

> <Canonical_Smiles>
CS(=O)CCC\C(=N/OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5433

> <Molecular_Formula>
C11H20NO10S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
422.024388

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
    0.0345   -0.5034    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.8966    0.0000 O   0  0
    0.7138   -0.9000    0.0000 C   0  0  1  0  0  0
    0.0241    0.3483    0.0000 S   0  0
   -0.6448   -1.6759    0.0000 C   0  0  1  0  0  0
    0.7103   -1.6793    0.0000 C   0  0  2  0  0  0
    1.3897   -0.5103    0.0000 O   0  0
    0.0310    1.1310    0.0000 C   0  0
    0.0310   -2.0724    0.0000 C   0  0  2  0  0  0
   -1.3276   -2.0828    0.0000 C   0  0
    1.3862   -2.0793    0.0000 O   0  0
    0.7069    1.5310    0.0000 N   0  0
   -0.7138    1.5586    0.0000 C   0  0
    0.0241   -2.8586    0.0000 O   0  0
   -2.0103   -1.7000    0.0000 O   0  0
    1.3828    1.9276    0.0000 O   0  0
   -1.4586    1.1345    0.0000 C   0  0
    2.1207    1.3724    0.0000 S   0  0
   -2.2103    1.5621    0.0000 C   0  0
    2.7552    2.0931    0.0000 O   0  0
    1.4690    0.6931    0.0000 O   0  0
    2.8862    0.8931    0.0000 O   0  5
   -2.9552    1.1379    0.0000 S   0  0
   -3.7000    1.5759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
  6  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08412

> <Synonyms>
Glucoiberverin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoiberverin

> <Canonical_Smiles>
CSCCC\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5434

> <Molecular_Formula>
C11H20NO9S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
406.029473

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -0.4034   -0.3000    0.0000 C   0  0  2  0  0  0
   -1.0966   -0.7034    0.0000 O   0  0
    0.2897   -0.7069    0.0000 C   0  0  1  0  0  0
   -0.4138    0.5621    0.0000 S   0  0
   -1.0966   -1.4966    0.0000 C   0  0  1  0  0  0
    0.2828   -1.5000    0.0000 C   0  0  2  0  0  0
    0.9724   -0.3069    0.0000 O   0  0
   -0.4069    1.3586    0.0000 C   0  0
   -0.4069   -1.8966    0.0000 C   0  0  2  0  0  0
   -1.7862   -1.9069    0.0000 C   0  0
    0.9690   -1.9035    0.0000 O   0  0
    0.2793    1.7621    0.0000 N   0  0
   -1.0966    1.7552    0.0000 C   0  0
   -0.4138   -2.7000    0.0000 O   0  0
   -2.4828   -1.5138    0.0000 O   0  0
    0.9655    2.1655    0.0000 O   0  0
   -1.7862    1.3586    0.0000 C   0  0
    1.7138    1.6035    0.0000 S   0  0
    2.3655    2.3379    0.0000 O   0  0
    1.0552    0.9138    0.0000 O   0  0
    2.4966    1.1172    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
  6  9  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
C08413

> <Synonyms>
Glucolepidiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucolepidiin

> <Canonical_Smiles>
CC\C(=N/OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5435

> <Molecular_Formula>
C9H16NO9S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
346.026102

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.4276   -0.5483    0.0000 C   0  0  2  0  0  0
    0.4172    0.2931    0.0000 S   0  0
   -0.2483   -0.9379    0.0000 O   0  0
    1.0966   -0.9414    0.0000 C   0  0  1  0  0  0
    0.4241    1.0655    0.0000 C   0  0
   -0.2483   -1.7138    0.0000 C   0  0  1  0  0  0
    1.0931   -1.7172    0.0000 C   0  0  2  0  0  0
    1.7655   -0.5552    0.0000 O   0  0
   -0.3172    1.4897    0.0000 C   0  0
    1.0897    1.4621    0.0000 N   0  0
    0.4241   -2.1069    0.0000 C   0  0  2  0  0  0
   -0.9241   -2.1172    0.0000 C   0  0
    1.7621   -2.1138    0.0000 O   0  0
   -1.0552    1.0690    0.0000 C   0  0
    1.7586    1.8552    0.0000 O   0  0
    0.4172   -2.8828    0.0000 O   0  0
   -1.6000   -1.7310    0.0000 O   0  0
   -1.7966    1.4966    0.0000 C   0  0
   -1.0517    0.2172    0.0000 C   0  0
    2.4862    1.3069    0.0000 S   0  0
   -2.5345    1.0621    0.0000 C   0  0
   -1.7897   -0.2172    0.0000 C   0  0
    3.1207    2.0172    0.0000 O   0  0
    1.8414    0.6345    0.0000 O   0  0
    3.2483    0.8310    0.0000 O   0  5
   -2.5310    0.2069    0.0000 C   0  0
   -3.2724    1.5000    0.0000 O   0  0
   -4.0103    1.0690    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 27 28  1  0
  7 11  1  0
 22 26  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C08414

> <Synonyms>
Glucolimnanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucolimnanthin

> <Canonical_Smiles>
COc1cccc(C\C(=N\OS(=O)(=O)[O-])\S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

> <MMDid>
5436

> <Molecular_Formula>
C15H20NO10S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
438.052317

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.1276   -0.4379    0.0000 C   0  0  1  0  0  0
   -0.8103   -0.8310    0.0000 O   0  0
   -0.1379    0.4172    0.0000 S   0  0
    0.5552   -0.8345    0.0000 C   0  0  1  0  0  0
   -0.8103   -1.6207    0.0000 C   0  0  1  0  0  0
   -0.1345    1.2034    0.0000 C   0  0
    0.5517   -1.6241    0.0000 C   0  0  2  0  0  0
    1.2345   -0.4448    0.0000 O   0  0
   -0.1310   -2.0138    0.0000 C   0  0  2  0  0  0
   -1.5000   -2.0241    0.0000 C   0  0
    0.5483    1.6035    0.0000 N   0  0
   -0.8828    1.6345    0.0000 C   0  0
    1.2310   -2.0207    0.0000 O   0  0
   -0.1379   -2.8069    0.0000 O   0  0
   -2.1828   -1.6379    0.0000 O   0  0
    1.2276    2.0069    0.0000 O   0  0
   -1.6345    1.2103    0.0000 C   0  0
    1.9655    1.4483    0.0000 S   0  0
   -2.3828    1.6414    0.0000 C   0  0
    2.6034    2.1724    0.0000 O   0  0
    1.3103    0.7655    0.0000 O   0  0
    2.7414    0.9655    0.0000 O   0  5
   -3.1000    1.2276    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
  7  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08415

> <Synonyms>
Gluconapin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gluconapin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)[O-])\CCC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5437

> <Molecular_Formula>
C11H18NO9S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
372.041752

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.0931   -0.5103    0.0000 C   0  0  2  0  0  0
    0.0828    0.3345    0.0000 S   0  0
   -0.5828   -0.9000    0.0000 O   0  0
    0.7690   -0.9034    0.0000 C   0  0  1  0  0  0
    0.0862    1.1138    0.0000 C   0  0
   -0.5828   -1.6828    0.0000 C   0  0  1  0  0  0
    0.7655   -1.6862    0.0000 C   0  0  2  0  0  0
    1.4414   -0.5172    0.0000 O   0  0
   -0.6552    1.5414    0.0000 C   0  0
    0.7621    1.5103    0.0000 N   0  0
    0.0897   -2.0724    0.0000 C   0  0  2  0  0  0
   -1.2621   -2.0828    0.0000 C   0  0
    1.4379   -2.0793    0.0000 O   0  0
   -1.3966    1.1207    0.0000 C   0  0  2  0  0  0
    1.4345    1.9069    0.0000 O   0  0
    0.0828   -2.8552    0.0000 O   0  0
   -1.9414   -1.7000    0.0000 O   0  0
   -2.1379    1.5483    0.0000 C   0  0
   -1.3931    0.2621    0.0000 O   0  0
    2.1655    1.3586    0.0000 S   0  0
   -2.8828    1.1207    0.0000 C   0  0
    2.7966    2.0724    0.0000 O   0  0
    1.5172    0.6793    0.0000 O   0  0
    2.9310    0.8793    0.0000 O   0  5
   -3.6241    1.5517    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 18 21  1  0
 20 22  2  0
 20 23  2  0
 20 24  1  0
 21 25  2  0
  7 11  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C08416

> <Synonyms>
Gluconapoleiferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gluconapoleiferin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)[O-])\C[C@@H](O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5438

> <Molecular_Formula>
C12H20NO10S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
402.052317

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    0.3621   -0.7828    0.0000 C   0  0  2  0  0  0
    0.3517    0.0586    0.0000 S   0  0
   -0.3172   -1.1759    0.0000 O   0  0
    1.0345   -1.1793    0.0000 C   0  0  1  0  0  0
    0.3586    0.8414    0.0000 C   0  0
   -0.3172   -1.9552    0.0000 C   0  0  1  0  0  0
    1.0310   -1.9586    0.0000 C   0  0  2  0  0  0
    1.7103   -0.7897    0.0000 O   0  0
   -0.3862    1.2690    0.0000 C   0  0
    1.0276    1.2379    0.0000 N   0  0
    0.3586   -2.3483    0.0000 C   0  0  2  0  0  0
   -0.9897   -2.3586    0.0000 C   0  0
    1.7069   -2.3552    0.0000 O   0  0
   -1.1276    0.8483    0.0000 C   0  0
    1.7035    1.6276    0.0000 O   0  0
    0.3517   -3.1310    0.0000 O   0  0
   -1.6759   -1.9759    0.0000 O   0  0
   -1.8690    1.2793    0.0000 C   0  0
    2.4345    1.0793    0.0000 S   0  0
   -2.6103    0.8517    0.0000 C   0  0
   -1.8690    2.1379    0.0000 C   0  0
    3.0690    1.7966    0.0000 O   0  0
    1.7862    0.4034    0.0000 O   0  0
    3.1966    0.6000    0.0000 O   0  5
   -3.3552    1.2793    0.0000 C   0  0
   -2.6138    2.5655    0.0000 C   0  0
   -3.3552    2.1345    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 25 27  2  0
  7 11  1  0
 26 27  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C08417

> <Synonyms>
Gluconasturtiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gluconasturtiin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5439

> <Molecular_Formula>
C15H20NO9S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
422.057402

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   -0.3345   -0.4172    0.0000 C   0  0  2  0  0  0
   -1.0207   -0.8138    0.0000 O   0  0
    0.3414   -0.8172    0.0000 C   0  0  1  0  0  0
   -0.3448    0.4310    0.0000 S   0  0
   -1.0207   -1.5931    0.0000 C   0  0  1  0  0  0
    0.3379   -1.5966    0.0000 C   0  0  2  0  0  0
    1.0207   -0.4241    0.0000 O   0  0
   -0.3379    1.2138    0.0000 C   0  0
   -0.3379   -1.9897    0.0000 C   0  0  2  0  0  0
   -1.6965   -2.0000    0.0000 C   0  0
    1.0172   -1.9966    0.0000 O   0  0
    0.3345    1.6138    0.0000 N   0  0
   -1.0828    1.6414    0.0000 C   0  0
   -0.3448   -2.7759    0.0000 O   0  0
   -2.3828   -1.6103    0.0000 O   0  0
    1.0138    2.0103    0.0000 O   0  0
   -1.8310    1.2172    0.0000 C   0  0
   -1.0793    2.5103    0.0000 C   0  0
    1.7517    1.4586    0.0000 S   0  0
    2.3862    2.1759    0.0000 O   0  0
    1.0966    0.7793    0.0000 O   0  0
    2.5138    0.9793    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  6  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08418

> <Synonyms>
Glucoputranjivin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoputranjivin

> <Canonical_Smiles>
CC(C)\C(=N\OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5440

> <Molecular_Formula>
C10H18NO9S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
360.041752

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    0.3483   -0.6345    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.0276    0.0000 O   0  0
    0.3379    0.2069    0.0000 S   0  0
    1.0207   -1.0310    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.8035    0.0000 C   0  0  1  0  0  0
    0.3448    0.9897    0.0000 C   0  0
    1.0172   -1.8138    0.0000 C   0  0  2  0  0  0
    1.6931   -0.6414    0.0000 O   0  0
    0.3448   -2.1966    0.0000 C   0  0  2  0  0  0
   -1.0069   -2.2069    0.0000 C   0  0
   -0.3966    1.4138    0.0000 C   0  0
    1.0138    1.3828    0.0000 N   0  0
    1.6897   -2.2034    0.0000 O   0  0
    0.3379   -2.9828    0.0000 O   0  0
   -1.6897   -1.8276    0.0000 O   0  0
   -1.1448    0.9931    0.0000 C   0  0
    1.6862    1.7793    0.0000 O   0  0
   -1.8862    1.4241    0.0000 C   0  0
    2.4207    1.2310    0.0000 S   0  0
   -2.6276    0.9931    0.0000 C   0  0
    3.0517    1.9448    0.0000 O   0  0
    1.7724    0.5517    0.0000 O   0  0
    3.1793    0.7483    0.0000 O   0  5
   -3.3690    1.4276    0.0000 S   0  0
   -4.1103    1.0000    0.0000 C   0  0
   -3.3655    2.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  7  9  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08419

> <Synonyms>
Glucoraphanin
 beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoraphanin

> <Canonical_Smiles>
CS(=O)CCCC\C(=N/OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5441

> <Molecular_Formula>
C12H22NO10S3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
436.040038

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    0.3483   -0.6345    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.0276    0.0000 O   0  0
    0.3379    0.2069    0.0000 S   0  0
    1.0207   -1.0310    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.8035    0.0000 C   0  0  1  0  0  0
    0.3448    0.9897    0.0000 C   0  0
    1.0172   -1.8138    0.0000 C   0  0  2  0  0  0
    1.6931   -0.6414    0.0000 O   0  0
    0.3448   -2.1966    0.0000 C   0  0  2  0  0  0
   -1.0069   -2.2069    0.0000 C   0  0
   -0.3966    1.4138    0.0000 C   0  0
    1.0138    1.3828    0.0000 N   0  0
    1.6897   -2.2034    0.0000 O   0  0
    0.3379   -2.9828    0.0000 O   0  0
   -1.6897   -1.8276    0.0000 O   0  0
   -1.1448    0.9931    0.0000 C   0  0
    1.6862    1.7793    0.0000 O   0  0
   -1.8862    1.4241    0.0000 C   0  0
    2.4207    1.2310    0.0000 S   0  0
   -2.6276    0.9931    0.0000 C   0  0
    3.0517    1.9448    0.0000 O   0  0
    1.7724    0.5517    0.0000 O   0  0
    3.1793    0.7483    0.0000 O   0  5
   -3.3690    1.4276    0.0000 S   0  0
   -4.1103    1.0000    0.0000 C   0  0
   -3.3655    2.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  7  9  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C08420

> <Synonyms>
Glucoraphenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucoraphenin

> <Canonical_Smiles>
CS(=O)\C=C\CC\C(=N/OS(=O)(=O)[O-])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5442

> <Molecular_Formula>
C12H20NO10S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
434.024388

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   -1.2759    1.8690    0.0000 C   0  0
   -0.4724    1.5931    0.0000 C   0  0
   -1.2586    2.7241    0.0000 C   0  0
   -2.0172    1.4586    0.0000 C   0  0
   -0.4724    0.7448    0.0000 C   0  0
    0.0448    2.2759    0.0000 C   0  0
   -0.4483    2.9759    0.0000 N   0  0
   -1.9931    3.1586    0.0000 C   0  0
   -2.7483    1.8931    0.0000 C   0  0
   -2.0241    0.5966    0.0000 O   0  0
    0.2621    0.3207    0.0000 C   0  0
   -2.7379    2.7448    0.0000 C   0  0
    0.2586   -0.4517    0.0000 S   0  0
    0.9345    0.7138    0.0000 N   0  0
    0.2724   -1.2931    0.0000 C   0  0  2  0  0  0
    1.6069    1.1103    0.0000 O   0  0
   -0.4034   -1.6828    0.0000 O   0  0
    0.9414   -1.6862    0.0000 C   0  0  1  0  0  0
    2.3345    0.5621    0.0000 S   0  0
   -0.4034   -2.4552    0.0000 C   0  0  1  0  0  0
    0.9414   -2.4586    0.0000 C   0  0  2  0  0  0
    1.6138   -1.3000    0.0000 O   0  0
    2.9621    1.2724    0.0000 O   0  0
    1.6897   -0.1103    0.0000 O   0  0
    3.0897    0.0862    0.0000 O   0  5
    0.2655   -2.8483    0.0000 C   0  0  2  0  0  0
   -1.0759   -2.8586    0.0000 C   0  0
    1.6103   -2.8552    0.0000 O   0  0
    0.2586   -3.6241    0.0000 O   0  0
   -1.7552   -2.4759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  8 12  2  0
 11 13  1  0
 11 14  2  0
 15 13  1  1
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  2  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 20 27  1  1
 21 28  1  1
 26 29  1  6
 27 30  1  0
  6  7  1  0
  9 12  1  0
 21 26  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C08422

> <Synonyms>
4-Hydroxyglucobrassicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyglucobrassicin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)[O-])\Cc2c[nH]c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5443

> <Molecular_Formula>
C16H19N2O10S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
463.047566

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   -1.1828    1.8724    0.0000 C   0  0
   -0.3793    1.5966    0.0000 C   0  0
   -1.1690    2.7276    0.0000 C   0  0
   -1.9276    1.4586    0.0000 C   0  0
   -0.3724    0.7414    0.0000 C   0  0
    0.1345    2.2793    0.0000 C   0  0
   -0.3552    2.9759    0.0000 N   0  0
   -1.9000    3.1621    0.0000 C   0  0
   -2.6586    1.8966    0.0000 C   0  0
   -1.9345    0.6000    0.0000 O   0  0
    0.3552    0.3103    0.0000 C   0  0
   -2.6483    2.7483    0.0000 C   0  0
   -2.6793    0.1793    0.0000 C   0  0
    0.3483   -0.4621    0.0000 S   0  0
    1.0207    0.7034    0.0000 N   0  0
    0.3586   -1.3035    0.0000 C   0  0  2  0  0  0
    1.6931    1.1000    0.0000 O   0  0
   -0.3172   -1.6931    0.0000 O   0  0
    1.0345   -1.6965    0.0000 C   0  0  1  0  0  0
    2.4207    0.5517    0.0000 S   0  0
   -0.3172   -2.4655    0.0000 C   0  0  1  0  0  0
    1.0241   -2.4690    0.0000 C   0  0  2  0  0  0
    1.7000   -1.3103    0.0000 O   0  0
    3.0517    1.2621    0.0000 O   0  0
    1.7759   -0.1207    0.0000 O   0  0
    3.1793    0.0759    0.0000 O   0  5
    0.3552   -2.8586    0.0000 C   0  0  2  0  0  0
   -0.9897   -2.8690    0.0000 C   0  0
    1.6965   -2.8655    0.0000 O   0  0
    0.3483   -3.6345    0.0000 O   0  0
   -1.6655   -2.4897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 16 14  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  1  1
 22 29  1  1
 27 30  1  6
 28 31  1  0
  6  7  1  0
  9 12  1  0
 22 27  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
C08423

> <Synonyms>
4-Methoxyglucobrassicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methoxyglucobrassicin

> <Canonical_Smiles>
COc1cccc2[nH]cc(C\C(=N\OS(=O)(=O)[O-])\S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12

> <MMDid>
5444

> <Molecular_Formula>
C17H21N2O10S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
477.063216

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   -1.3379    1.6414    0.0000 C   0  0
   -1.3207    2.4897    0.0000 C   0  0
   -0.5310    1.3621    0.0000 C   0  0
   -2.0793    1.2241    0.0000 C   0  0
   -0.5103    2.7414    0.0000 N   0  0
   -2.0552    2.9310    0.0000 C   0  0
   -0.0138    2.0448    0.0000 C   0  0
   -0.5276    0.5069    0.0000 C   0  0
   -2.8103    1.6621    0.0000 C   0  0
   -0.5103    3.5931    0.0000 O   0  0
   -2.7966    2.5138    0.0000 C   0  0
    0.2069    0.0759    0.0000 C   0  0
    0.2345    4.0241    0.0000 C   0  0
    0.2000   -0.7000    0.0000 S   0  0
    0.8759    0.4690    0.0000 N   0  0
    0.2138   -1.5414    0.0000 C   0  0  2  0  0  0
    1.5448    0.8621    0.0000 O   0  0
   -0.4621   -1.9276    0.0000 O   0  0
    0.8828   -1.9310    0.0000 C   0  0  1  0  0  0
    2.2724    0.3172    0.0000 S   0  0
   -0.4621   -2.7069    0.0000 C   0  0  1  0  0  0
    0.8793   -2.7103    0.0000 C   0  0  2  0  0  0
    1.5517   -1.5483    0.0000 O   0  0
    2.9000    1.0276    0.0000 O   0  0
    1.6276   -0.3586    0.0000 O   0  0
    3.0310   -0.1586    0.0000 O   0  5
    0.2069   -3.0931    0.0000 C   0  0  2  0  0  0
   -1.1379   -3.1034    0.0000 C   0  0
    1.5483   -3.1000    0.0000 O   0  0
    0.2000   -3.8759    0.0000 O   0  0
   -1.8172   -2.7241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 16 14  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  1  1
 22 29  1  1
 27 30  1  6
 28 31  1  0
  5  7  1  0
  9 11  1  0
 22 27  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
C08424

> <Synonyms>
Neoglucobrassicin
 1-Methoxy-3-indolylmethylglucosinolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoglucobrassicin

> <Canonical_Smiles>
COn1cc(C\C(=N/OS(=O)(=O)[O-])\S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3ccccc13

> <MMDid>
5445

> <Molecular_Formula>
C17H21N2O10S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
477.063216

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -0.0586   -0.4483    0.0000 C   0  0  2  0  0  0
   -0.0690    0.4034    0.0000 S   0  0
   -0.7414   -0.8414    0.0000 O   0  0
    0.6207   -0.8448    0.0000 C   0  0  1  0  0  0
   -0.0621    1.1862    0.0000 C   0  0
   -0.7414   -1.6241    0.0000 C   0  0  1  0  0  0
    0.6172   -1.6276    0.0000 C   0  0  2  0  0  0
    1.2966   -0.4552    0.0000 O   0  0
   -0.8069    1.6138    0.0000 C   0  0
    0.6138    1.5862    0.0000 N   0  0
   -0.0621   -2.0207    0.0000 C   0  0  2  0  0  0
   -1.4207   -2.0310    0.0000 C   0  0
    1.2931   -2.0276    0.0000 O   0  0
   -1.5517    1.1897    0.0000 C   0  0  2  0  0  0
    1.2897    1.9793    0.0000 O   0  0
   -0.0690   -2.8034    0.0000 O   0  0
   -2.1034   -1.6448    0.0000 O   0  0
   -2.3034    1.6207    0.0000 C   0  0
   -1.5483    0.3276    0.0000 O   0  0
    2.0276    1.4276    0.0000 S   0  0
   -3.0483    1.1897    0.0000 C   0  0
    2.6621    2.1483    0.0000 O   0  0
    1.3759    0.7483    0.0000 O   0  0
    2.7931    0.9483    0.0000 O   0  5
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 18 21  2  0
 20 22  2  0
 20 23  2  0
 20 24  1  0
  7 11  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C08425

> <Synonyms>
Progoitrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Progoitrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\C[C@@H](O)C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5446

> <Molecular_Formula>
C11H18NO10S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
388.036667

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    0.2793   -0.4483    0.0000 C   0  0  2  0  0  0
    0.2655    0.3966    0.0000 S   0  0
   -0.4000   -0.8379    0.0000 O   0  0
    0.9552   -0.8414    0.0000 C   0  0  1  0  0  0
    0.2724    1.1759    0.0000 C   0  0
   -0.4000   -1.6207    0.0000 C   0  0  1  0  0  0
    0.9517   -1.6241    0.0000 C   0  0  2  0  0  0
    1.6276   -0.4552    0.0000 O   0  0
   -0.4690    1.6000    0.0000 C   0  0
    0.9483    1.5724    0.0000 N   0  0
    0.2724   -2.0138    0.0000 C   0  0  2  0  0  0
   -1.0759   -2.0241    0.0000 C   0  0
    1.6241   -2.0207    0.0000 O   0  0
   -1.2103    1.1793    0.0000 C   0  0
    1.6207    1.9690    0.0000 O   0  0
    0.2655   -2.7931    0.0000 O   0  0
   -1.7586   -1.6379    0.0000 O   0  0
   -1.2069    0.3207    0.0000 C   0  0
   -1.9552    1.6035    0.0000 C   0  0
    2.3552    1.4172    0.0000 S   0  0
   -1.9483   -0.1103    0.0000 C   0  0
   -2.6966    1.1724    0.0000 C   0  0
    2.9862    2.1345    0.0000 O   0  0
    1.7000    0.7414    0.0000 O   0  0
    3.1138    0.9379    0.0000 O   0  5
   -2.6931    0.3138    0.0000 C   0  0
   -3.4310   -0.1138    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
 26 27  1  0
  7 11  1  0
 22 26  2  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C08426

> <Synonyms>
Sinalbin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinalbin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)[O-])\Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5447

> <Molecular_Formula>
C14H18NO10S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
424.036667

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   -0.2655   -0.3828    0.0000 C   0  0  2  0  0  0
   -0.9552   -0.7759    0.0000 O   0  0
    0.4138   -0.7793    0.0000 C   0  0  1  0  0  0
   -0.2793    0.4759    0.0000 S   0  0
   -0.9552   -1.5655    0.0000 C   0  0  1  0  0  0
    0.4103   -1.5690    0.0000 C   0  0  2  0  0  0
    1.0931   -0.3897    0.0000 O   0  0
   -0.2690    1.2586    0.0000 C   0  0
   -0.2690   -1.9621    0.0000 C   0  0  2  0  0  0
   -1.6379   -1.9724    0.0000 C   0  0
    1.0897   -1.9690    0.0000 O   0  0
    0.4069    1.6621    0.0000 N   0  0
   -1.0241    1.6897    0.0000 C   0  0
   -0.2793   -2.7517    0.0000 O   0  0
   -2.3241   -1.5828    0.0000 O   0  0
    1.0862    2.0621    0.0000 O   0  0
   -1.7724    1.2655    0.0000 C   0  0
    1.8276    1.5035    0.0000 S   0  0
   -2.5241    1.7035    0.0000 C   0  0
    2.4690    2.2276    0.0000 O   0  0
    1.1690    0.8207    0.0000 O   0  0
    2.5966    1.0207    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
  6  9  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C08427

> <Synonyms>
Sinigrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinigrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\CC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5448

> <Molecular_Formula>
C10H16NO9S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
358.026102

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   -1.2414    1.3276    0.0000 C   0  0
   -1.2276    2.1828    0.0000 C   0  0
   -0.4345    1.0517    0.0000 C   0  0
   -1.9862    0.9138    0.0000 C   0  0
   -0.4138    2.4345    0.0000 N   0  0
   -1.9586    2.6172    0.0000 C   0  0
    0.0759    1.7345    0.0000 C   0  0
   -0.4345    0.2862    0.0000 C   0  0
   -2.7172    1.3517    0.0000 C   0  0
   -0.4138    3.2862    0.0000 S   0  0
   -2.7034    2.2034    0.0000 C   0  0
    0.2310   -0.1034    0.0000 C   0  0
   -0.4172    4.1414    0.0000 O   0  0
   -1.2724    3.2897    0.0000 O   0  0
    0.4414    3.2862    0.0000 O   0  5
    0.2241   -0.8759    0.0000 S   0  0
    0.9000    0.2931    0.0000 N   0  0
    0.2345   -1.7172    0.0000 C   0  0  2  0  0  0
    1.5690    0.6862    0.0000 O   0  0
   -0.4414   -2.1069    0.0000 O   0  0
    0.9069   -2.1103    0.0000 C   0  0  1  0  0  0
    2.2966    0.1379    0.0000 S   0  0
   -0.4414   -2.8828    0.0000 C   0  0  1  0  0  0
    0.9034   -2.8862    0.0000 C   0  0  2  0  0  0
    1.5759   -1.7241    0.0000 O   0  0
    2.9241    0.8483    0.0000 O   0  0
    1.6483   -0.5345    0.0000 O   0  0
    3.0552   -0.3379    0.0000 O   0  5
    0.2310   -3.2759    0.0000 C   0  0  2  0  0  0
   -1.1138   -3.2862    0.0000 C   0  0
    1.5724   -3.2828    0.0000 O   0  0
    0.2241   -4.0517    0.0000 O   0  0
   -1.7931   -2.9000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 12 17  2  0
 18 16  1  1
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  2  0
 22 27  2  0
 22 28  1  0
 23 29  1  0
 23 30  1  1
 24 31  1  1
 29 32  1  6
 30 33  1  0
  5  7  1  0
  9 11  1  0
 24 29  1  0
M  CHG  2  15  -1  28  -1
M  END
> <Source_Id>
C08428

> <Synonyms>
(N-Sulfoindol-3-yl)methylglucosinolate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(N-Sulfoindol-3-yl)methylglucosinolate

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)[O-])\Cc2cn(c3ccccc23)S(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5449

> <Molecular_Formula>
C16H18N2O12S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
526.001093

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    0.1793   -0.1207    0.0000 C   0  0  2  0  0  0
    0.8897    0.2931    0.0000 N   0  0
   -0.4931    0.3655    0.0000 O   0  0
   -0.0828   -0.9103    0.0000 C   0  0  1  0  0  0
    1.6069   -0.1172    0.0000 C   0  0
    0.8931    1.1207    0.0000 C   0  0
   -1.1690   -0.1207    0.0000 C   0  0  1  0  0  0
   -0.9103   -0.9103    0.0000 C   0  0  1  0  0  0
    0.5034   -1.4966    0.0000 O   0  0
    2.3241    0.2931    0.0000 C   0  0
    1.6103    1.5379    0.0000 C   0  0
   -1.8828    0.2862    0.0000 C   0  0
   -1.5069   -1.4966    0.0000 O   0  0
    2.3241    1.1207    0.0000 C   0  0
    3.0414   -0.1172    0.0000 C   0  0
   -2.6000   -0.1276    0.0000 O   0  0
    3.0414    1.5448    0.0000 N   0  0
    3.7586    0.2931    0.0000 O   0  0
    3.0379   -0.9483    0.0000 O   0  0
   -3.4310   -0.1207    0.0000 P   0  0
   -4.2586   -0.1172    0.0000 O   0  0
   -3.4345   -0.9517    0.0000 O   0  0
   -3.4345    0.7069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C08429

> <Synonyms>
Clitidine 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clitidine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=N)C(=C2)C(=O)O

> <MMDid>
5450

> <Molecular_Formula>
C11H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.05152

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    1.2241    0.7586    0.0000 C   0  0
    0.5379    1.1552    0.0000 O   0  0
    1.2207   -0.0345    0.0000 C   0  0
    1.9103    1.1552    0.0000 C   0  0
   -0.6000    0.1759    0.0000 C   0  0  2  0  0  0
    1.9035   -0.4345    0.0000 N   0  0
    0.5345   -0.4276    0.0000 N   0  0
    2.6000    0.7552    0.0000 N   0  0
    1.9138    1.9448    0.0000 O   0  0
   -1.2931    0.5759    0.0000 O   0  0
   -0.6034   -0.6207    0.0000 C   0  0  1  0  0  0
    2.5966   -0.0414    0.0000 C   0  0
   -1.9828    0.1828    0.0000 C   0  0  1  0  0  0
   -1.3000   -1.0172    0.0000 C   0  0  2  0  0  0
    0.0793   -1.0207    0.0000 O   0  0
    3.2793   -0.4379    0.0000 O   0  0
   -1.9862   -0.6103    0.0000 C   0  0  2  0  0  0
   -2.6759    0.5793    0.0000 C   0  0
   -1.3069   -1.8172    0.0000 O   0  0
   -2.6793   -1.0103    0.0000 O   0  0
   -3.3724    0.1897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  6
 12 16  2  0
 13 17  1  0
 13 18  1  1
 14 19  1  1
 17 20  1  6
 18 21  1  0
  8 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C08430

> <Synonyms>
Convicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convicine

> <Canonical_Smiles>
NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1

> <MMDid>
5451

> <Molecular_Formula>
C10H15N3O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.085917

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.0517    0.4379    0.0000 N   0  0
    0.7448   -0.0138    0.0000 C   0  0
   -0.6655    0.0207    0.0000 C   0  0  2  0  0  0
    0.2724    1.2345    0.0000 C   0  0
    1.3862    0.5000    0.0000 C   0  0
    0.8655   -0.8241    0.0000 N   0  0
   -1.3379    0.5103    0.0000 O   0  0
   -0.9241   -0.7690    0.0000 C   0  0  1  0  0  0
    1.0966    1.2724    0.0000 N   0  0
    2.1517    0.2000    0.0000 C   0  0
    1.6310   -1.1207    0.0000 C   0  0
   -2.0103    0.0207    0.0000 C   0  0  1  0  0  0
   -1.7552   -0.7690    0.0000 C   0  0
   -0.3379   -1.3517    0.0000 O   0  0
    2.2724   -0.6103    0.0000 N   0  0
    2.7345    0.7966    0.0000 N   0  0
   -2.7276    0.4414    0.0000 C   0  0
   -3.4448    0.0241    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 17 18  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C08431

> <Synonyms>
Cordycepin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cordycepin

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)C[C@H]3O

> <MMDid>
5452

> <Molecular_Formula>
C10H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.10184

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.7690    0.1483    0.0000 C   0  0
    0.0759    0.6000    0.0000 N   0  0
    1.4103    0.6621    0.0000 C   0  0
    0.8931   -0.6621    0.0000 N   0  0
   -0.6379    0.1862    0.0000 C   0  0  2  0  0  0
    0.2966    1.3966    0.0000 C   0  0
    1.1207    1.4345    0.0000 N   0  0
    2.1759    0.3655    0.0000 C   0  0
    1.6552   -0.9586    0.0000 C   0  0
   -1.3138    0.6724    0.0000 O   0  0
   -0.9000   -0.6034    0.0000 C   0  0  1  0  0  0
    2.3000   -0.4448    0.0000 N   0  0
    2.7621    0.9586    0.0000 N   0  0
    1.8690   -1.7552    0.0000 O   0  0
   -1.9862    0.1862    0.0000 C   0  0  1  0  0  0
   -1.7276   -0.6034    0.0000 C   0  0  1  0  0  0
   -0.3138   -1.1897    0.0000 O   0  0
   -2.7034    0.6034    0.0000 C   0  0
   -2.3207   -1.1897    0.0000 O   0  0
   -3.4207    0.1897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C08432

> <Synonyms>
Crotonoside
 Isoguanosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crotonoside

> <Canonical_Smiles>
NC1=NC(=O)Nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
5453

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910582D

 53 66  0  0  1  0            999 V2000
   16.6633  -10.7611    0.0000 C   0  0  1  0  0  0
   16.5289   -9.9644    0.0000 N   0  0
   15.7307   -9.8501    0.0000 C   0  0
   15.3741  -10.5761    0.0000 C   0  0
   17.9095   -9.8118    0.0000 C   0  0
   17.2097   -9.4985    0.0000 C   0  0
   17.9960  -10.5901    0.0000 C   0  0  1  0  0  0
   17.3821  -11.0459    0.0000 C   0  0  2  0  0  0
   17.6243  -11.7737    0.0000 C   0  0
   18.3888  -11.7653    0.0000 C   0  0
   18.6196  -11.0326    0.0000 O   0  0
   15.9617  -11.1205    0.0000 C   0  0  1  0  0  0
   13.2357  -11.1314    0.0000 C   0  0
   13.2480  -11.9105    0.0000 C   0  0
   13.9202  -12.2875    0.0000 C   0  0
   13.8957  -10.7376    0.0000 C   0  0
   14.5637  -11.1147    0.0000 C   0  0
   13.9247  -13.0892    0.0000 O   0  0
   14.5638  -11.9110    0.0000 C   0  0
   15.2342  -12.3369    0.0000 N   0  0
   13.2305  -13.4886    0.0000 C   0  0
   15.9458  -13.5584    0.0000 C   0  0  2  0  0  0
   16.6417  -13.1501    0.0000 C   0  0
   15.2454  -13.1580    0.0000 C   0  0
   16.6429  -16.3946    0.0000 C   0  0
   15.9340  -16.0105    0.0000 C   0  0  2  0  0  0
   15.2731  -17.2297    0.0000 C   0  0
   15.9821  -17.6138    0.0000 C   0  0
   16.6727  -17.1946    0.0000 N   0  0
   14.5806  -17.6188    0.0000 C   0  0
   14.5643  -18.4259    0.0000 C   0  0
   15.2457  -18.8435    0.0000 C   0  0
   15.9391  -18.4540    0.0000 C   0  0
   15.9246  -15.2000    0.0000 C   0  0  1  0  0  0
   15.1573  -14.9516    0.0000 N   0  0
   14.6868  -15.6069    0.0000 C   0  0
   15.1638  -16.2544    0.0000 C   0  0
   15.1379  -14.0184    0.0000 C   0  0  2  0  0  0
   16.6149  -13.9505    0.0000 C   0  0  1  0  0  0
   16.6095  -14.7621    0.0000 C   0  0  1  0  0  0
   17.3154  -15.9539    0.0000 C   0  0
   17.2796  -15.1419    0.0000 C   0  0
   17.3534  -14.9281    0.0000 C   0  0
   17.2901  -13.6963    0.0000 O   0  0
   17.7123  -14.2450    0.0000 C   0  0
   18.0264  -16.3267    0.0000 C   0  0
   18.7037  -15.8933    0.0000 O   0  0
   18.0627  -17.1424    0.0000 O   0  0
   15.9375  -11.9456    0.0000 C   0  0  1  0  0  0
   16.6240  -12.3660    0.0000 C   0  0  1  0  0  0
   17.3718  -11.9797    0.0000 C   0  0
   15.9292  -12.7501    0.0000 O   0  0
   19.3917  -16.2917    0.0000 C   0  0
 12  4  1  1
 12  1  1  0
  6  2  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
  2  3  1  0
  3  4  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 13 14  1  0
 14 15  2  0
 17 16  1  0
 16 13  2  0
 26 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 26 37  1  1
  1  2  1  1
 15 18  1  0
 39 40  1  0
  1  8  1  0
 17 19  2  0
 19 15  1  0
 40 34  1  0
 25 41  2  0
 41 42  1  0
 42 40  1  0
  7  5  1  6
 40 43  1  6
 19 20  1  0
 39 44  1  6
 20 49  1  0
 45 43  1  0
 44 45  1  0
 12 17  1  0
 41 46  1  0
  7  8  1  0
 46 47  1  0
 18 21  1  0
 46 48  2  0
 38 35  1  0
 38 22  1  0
 22 39  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 22 23  1  1
 50 23  1  1
 20 24  1  0
 12 49  1  0
 49 50  1  0
 50 51  1  0
 51  8  1  0
 22 24  1  6
 25 26  1  0
 11  7  1  0
 49 52  1  1
 38 52  1  6
  5  6  1  0
 47 53  1  0
M  END
> <Source_Id>
C08433

> <Synonyms>
Amataine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amataine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5[C@@H]6O[C@]78[C@H]9C[C@]%10%11CCO[C@H]%10CCN%12CC[C@]7([C@H]%11%12)c%13cccc(OC)c%13N8C[C@]6(C9)[C@@H]%14OCC[C@]%14(C1)[C@@H]45

> <MMDid>
5454

> <Molecular_Formula>
C43H48N4O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.357386

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.2000    0.0759    0.0000 C   0  0
    0.1931   -0.7483    0.0000 C   0  0
   -0.5138    0.4931    0.0000 C   0  0
    0.9862    0.3207    0.0000 N   0  0
    0.9724   -1.0138    0.0000 N   0  0
   -0.5241   -1.1621    0.0000 N   0  0
   -1.2310    0.0862    0.0000 N   0  0
   -0.5138    1.3172    0.0000 N   0  0
    1.4655   -0.3517    0.0000 C   0  0
   -1.2379   -0.7414    0.0000 C   0  0
    0.2034    1.7276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C08434

> <Synonyms>
6-Methylaminopurine
 N6-Methyladenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methylaminopurine

> <Canonical_Smiles>
CNc1ncnc2[nH]cnc12

> <MMDid>
5455

> <Molecular_Formula>
C6H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.070145

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.1897    0.3586    0.0000 C   0  0
    0.1966    1.1828    0.0000 C   0  0
   -0.5276   -0.0552    0.0000 N   0  0
    0.9724    0.0931    0.0000 N   0  0
   -0.5172    1.6000    0.0000 C   0  0
    0.9828    1.4276    0.0000 N   0  0
   -1.2414    0.3655    0.0000 C   0  0
   -0.5241   -0.8862    0.0000 C   0  0
    1.4621    0.7552    0.0000 C   0  0
   -1.2345    1.1931    0.0000 N   0  0
   -0.5172    2.4241    0.0000 N   0  0
    0.1897   -1.2897    0.0000 C   0  0
    0.1897   -2.1138    0.0000 C   0  0
    0.9069   -2.5276    0.0000 C   0  0
   -0.5310   -2.5276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6  9  2  0
  7 10  1  0
M  END
> <Source_Id>
C08435

> <Synonyms>
Triacanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triacanthine

> <Canonical_Smiles>
CC(=CCN1=CN=C(N)c2nc[nH]c12)C

> <MMDid>
5456

> <Molecular_Formula>
C10H14N5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.12492

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    1.2241    0.7586    0.0000 C   0  0
    0.5379    1.1552    0.0000 O   0  0
    1.2207   -0.0345    0.0000 C   0  0
    1.9103    1.1552    0.0000 C   0  0
   -0.6034    0.1759    0.0000 C   0  0  2  0  0  0
    1.9069   -0.4345    0.0000 N   0  0
    0.5310   -0.4276    0.0000 N   0  0
    2.5966    0.7552    0.0000 N   0  0
    1.9138    1.9448    0.0000 O   0  0
   -1.2931    0.5759    0.0000 O   0  0
   -0.6069   -0.6207    0.0000 C   0  0  1  0  0  0
    2.5931   -0.0414    0.0000 C   0  0
   -1.9828    0.1828    0.0000 C   0  0  1  0  0  0
   -1.3000   -1.0172    0.0000 C   0  0  2  0  0  0
    0.0793   -1.0207    0.0000 O   0  0
    3.2793   -0.4379    0.0000 N   0  0
   -1.9862   -0.6103    0.0000 C   0  0  2  0  0  0
   -2.6759    0.5793    0.0000 C   0  0
   -1.3069   -1.8172    0.0000 O   0  0
   -2.6793   -1.0103    0.0000 O   0  0
   -3.3690    0.1897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  1
 14 19  1  1
 17 20  1  6
 18 21  1  0
  8 12  1  0
 14 17  1  0
M  END
> <Source_Id>
C08437

> <Synonyms>
Vicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vicine

> <Canonical_Smiles>
NC1=NC(=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1)N

> <MMDid>
5457

> <Molecular_Formula>
C10H16N4O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.101901

$$$$

  SciTegic01210910582D

 64 68  0  0  0  0            999 V2000
   -0.1103    0.5207    0.0000 C   0  0
    0.6448    0.1586    0.0000 C   0  0
   -0.6828   -0.0828    0.0000 C   0  0
    0.6241    0.8552    0.0000 C   0  0
    0.5276   -0.6621    0.0000 C   0  0
    1.4103    0.4724    0.0000 C   0  0
   -0.2862   -0.8138    0.0000 N   0  0
   -1.5138   -0.0828    0.0000 S   0  0  1  0  0  0
    0.6241    1.6793    0.0000 C   0  0  2  0  0  0
    1.1828   -1.1690    0.0000 C   0  0
    2.0690   -0.0379    0.0000 C   0  0
   -1.1069   -0.8000    0.0000 C   0  0
   -2.3448   -0.0828    0.0000 O   0  0
   -0.0931    2.0897    0.0000 N   0  0
    1.3448    2.0966    0.0000 C   0  0
    1.9552   -0.8586    0.0000 C   0  0
   -0.0931   -1.2103    0.0000 C   0  0  1  0  0  0
   -0.8103    1.6759    0.0000 C   0  0
    2.0621    1.6828    0.0000 N   0  0
    1.3345    2.9241    0.0000 O   0  0
    2.6655   -1.2724    0.0000 O   0  0
   -0.8103   -1.6241    0.0000 C   0  0
    0.6241   -1.6241    0.0000 N   0  0
   -1.5276    2.0862    0.0000 C   0  0  1  0  0  0
   -0.8138    0.8483    0.0000 O   0  0
    2.0621    0.8586    0.0000 C   0  0
   -1.5276   -2.0379    0.0000 N   0  0
   -0.8138   -2.4207    0.0000 O   0  0
    1.3448   -2.0379    0.0000 C   0  0
   -2.2448    1.6759    0.0000 N   0  0
   -1.5276    2.9138    0.0000 C   0  0  2  0  0  0
    2.7793    0.4448    0.0000 C   0  0
   -2.2448   -1.6241    0.0000 C   0  0  2  0  0  0
    2.0621   -1.6241    0.0000 C   0  0
    1.3345   -2.8655    0.0000 O   0  0
   -2.2448    0.8483    0.0000 C   0  0
   -0.8103    3.3241    0.0000 C   0  0  2  0  0  0
   -2.2483    3.3241    0.0000 C   0  0
    2.7793   -0.3793    0.0000 N   0  0
    3.4897    0.8621    0.0000 O   0  0
   -2.2345   -0.8138    0.0000 C   0  0
   -3.0724   -1.6241    0.0000 C   0  0
    2.7793   -2.0379    0.0000 N   0  0
   -2.9586    0.4310    0.0000 C   0  0  1  0  0  0
   -1.5276    0.4345    0.0000 O   0  0
   -0.0931    2.9138    0.0000 C   0  0
   -0.8138    4.1586    0.0000 O   0  0
    3.4897   -0.8000    0.0000 C   0  0  2  0  0  0
   -2.9483   -0.4000    0.0000 N   0  0
   -1.5172   -1.2310    0.0000 O   0  0
   -3.4862   -2.3379    0.0000 C   0  0
    3.4897   -1.6241    0.0000 C   0  0
   -3.7517    0.6793    0.0000 C   0  0
    0.6241    3.3241    0.0000 O   0  0
    4.2069   -0.3828    0.0000 C   0  0  2  0  0  0
   -3.7345   -0.6655    0.0000 C   0  0
   -4.3103   -2.3379    0.0000 N   0  0
   -2.8966   -2.9241    0.0000 O   0  0
    4.2069   -2.0379    0.0000 O   0  0
   -4.2345   -0.0034    0.0000 C   0  0  2  0  0  0
    4.9241   -0.8000    0.0000 C   0  0
    4.2034    0.4448    0.0000 C   0  0
   -5.0655    0.0034    0.0000 O   0  0
    5.6414   -0.3931    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  6 11  2  0
  8 12  1  1
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 16  2  0
 17 12  1  6
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 19 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 24 30  1  1
 24 31  1  0
 26 32  1  0
 27 33  1  0
 29 34  1  0
 29 35  2  0
 30 36  1  0
 31 37  1  0
 31 38  1  1
 32 39  1  0
 32 40  2  0
 33 41  1  0
 33 42  1  1
 34 43  1  0
 36 44  1  0
 36 45  2  0
 37 46  1  0
 37 47  1  1
 48 39  1  1
 41 49  1  0
 41 50  2  0
 42 51  1  0
 43 52  1  0
 44 53  1  1
 46 54  1  0
 48 55  1  0
 49 56  1  0
 51 57  1  0
 51 58  2  0
 52 59  2  0
 53 60  1  0
 55 61  1  0
 55 62  1  1
 60 63  1  6
 61 64  1  0
  5  7  1  0
 11 16  1  0
 44 49  1  0
 48 52  1  0
 56 60  1  0
M  END
> <Source_Id>
C08438

> <Synonyms>
alpha-Amanitin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Amanitin

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2

> <MMDid>
5458

> <Molecular_Formula>
C39H54N10O14S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.354171

$$$$

  SciTegic01210910582D

 55 59  0  0  0  0            999 V2000
   -0.6931    0.5276    0.0000 C   0  0
    0.0586    0.1655    0.0000 C   0  0
   -1.2655   -0.0793    0.0000 C   0  0
    0.0414    0.8586    0.0000 C   0  0
   -0.0586   -0.6552    0.0000 C   0  0
    0.8276    0.4759    0.0000 C   0  0
   -0.8690   -0.8103    0.0000 N   0  0
   -2.0966   -0.0793    0.0000 S   0  0
    0.0414    1.6862    0.0000 C   0  0  1  0  0  0
    0.6000   -1.1655    0.0000 C   0  0
    1.4828   -0.0310    0.0000 C   0  0
   -2.0966   -0.8690    0.0000 C   0  0
    0.7586    2.1000    0.0000 C   0  0
   -0.6759    2.0966    0.0000 N   0  0
    1.3690   -0.8517    0.0000 C   0  0
   -1.3793   -1.4586    0.0000 C   0  0  1  0  0  0
    1.4724    1.6897    0.0000 N   0  0
    0.7517    2.9310    0.0000 O   0  0
   -1.3931    1.6793    0.0000 C   0  0
   -2.1793   -1.4517    0.0000 C   0  0
   -0.6931   -1.8586    0.0000 N   0  0
    2.1655    1.2966    0.0000 C   0  0  2  0  0  0
   -2.1103    2.0931    0.0000 C   0  0  1  0  0  0
   -1.3966    0.8517    0.0000 O   0  0
   -3.5310   -0.3966    0.0000 N   0  0
   -2.5793   -2.1414    0.0000 O   0  0
   -0.0034   -1.4586    0.0000 C   0  0
    2.5586    0.6069    0.0000 C   0  0
    2.8517    1.6965    0.0000 C   0  0
   -2.8276    1.6759    0.0000 N   0  0
   -2.1103    2.9172    0.0000 C   0  0
   -3.5414    0.4379    0.0000 C   0  0  2  0  0  0
   -4.3172   -0.6586    0.0000 C   0  0
    0.6828   -1.8586    0.0000 C   0  0  2  0  0  0
   -0.0103   -2.2517    0.0000 O   0  0
    2.1655   -0.0828    0.0000 N   0  0
    3.2448    0.2103    0.0000 O   0  0
    3.5414    1.3000    0.0000 C   0  0  1  0  0  0
   -2.8276    0.8517    0.0000 C   0  0
   -4.3345    0.6828    0.0000 C   0  0
   -4.8172    0.0000    0.0000 C   0  0  2  0  0  0
    1.3690   -1.4586    0.0000 N   0  0
    0.6828   -2.6483    0.0000 C   0  0  2  0  0  0
    2.5621   -0.7690    0.0000 C   0  0  2  0  0  0
    4.2276    1.7000    0.0000 C   0  0
    3.5379    0.5069    0.0000 C   0  0
    4.2276    0.9069    0.0000 O   0  0
   -2.1103    0.4379    0.0000 O   0  0
   -5.6483    0.0069    0.0000 O   0  0
    2.1655   -1.4586    0.0000 C   0  0
   -0.0034   -3.0448    0.0000 C   0  0
    1.3690   -3.0483    0.0000 O   0  0
    3.3310   -0.9724    0.0000 C   0  0
    4.9172    1.3069    0.0000 O   0  0
    2.5586   -2.1448    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  2  0
 16 12  1  6
 13 17  1  0
 13 18  2  0
 14 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 22 28  1  0
 22 29  1  1
 23 30  1  0
 23 31  1  1
 25 32  1  0
 25 33  1  0
 27 34  1  0
 27 35  2  0
 28 36  1  0
 28 37  2  0
 29 38  1  0
 30 39  1  0
 32 40  1  1
 33 41  1  0
 34 42  1  6
 34 43  1  0
 36 44  1  0
 38 45  1  0
 38 46  1  1
 38 47  1  6
 39 48  2  0
 41 49  1  1
 42 50  1  0
 43 51  1  0
 43 52  1  1
 44 53  1  1
 45 54  1  0
 50 55  2  0
  5  7  1  0
 11 15  1  0
 32 39  1  0
 40 41  1  0
 44 50  1  0
M  END
> <Source_Id>
C08439

> <Synonyms>
Phalloidin
 Phalloidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phalloidin

> <Canonical_Smiles>
C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@@H]2Cc3c(SC[C@H](NC1=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](C)C(=O)N2)[nH]c5ccccc35

> <MMDid>
5459

> <Molecular_Formula>
C35H48N8O11S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
8

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.316328

$$$$

  SciTegic01210910582D

 33 32  0  0  0  0            999 V2000
   -2.6448   -0.1586    0.0000 C   0  0  1  0  0  0
   -2.0310    0.2000    0.0000 N   0  0
   -3.2586    0.1966    0.0000 C   0  0
   -2.6483   -0.8690    0.0000 C   0  0
   -1.4172   -0.1552    0.0000 C   0  0
   -3.8724   -0.1621    0.0000 C   0  0
   -3.2655   -1.2172    0.0000 O   0  0
   -2.0345   -1.2207    0.0000 O   0  0
   -0.8069    0.2034    0.0000 C   0  0  1  0  0  0
   -1.4207   -0.8655    0.0000 O   0  0
   -4.4862    0.1931    0.0000 C   0  0
   -0.1931   -0.1517    0.0000 N   0  0
   -0.8103    0.9138    0.0000 C   0  0
   -5.1000   -0.1655    0.0000 N   0  0
    0.4207    0.2069    0.0000 C   0  0
   -5.7172    0.1897    0.0000 C   0  0
    1.0379   -0.1483    0.0000 C   0  0  2  0  0  0
    0.4172    0.9172    0.0000 O   0  0
   -6.3276   -0.1690    0.0000 N   0  0
   -5.7207    0.9000    0.0000 N   0  0
    1.6517    0.2103    0.0000 C   0  0
    1.0345   -0.8586    0.0000 N   0  0
    2.2655   -0.1448    0.0000 C   0  0
    2.8793    0.2138    0.0000 C   0  0
    3.4897   -0.1414    0.0000 N   0  0
    4.1034    0.2172    0.0000 P   0  0
    4.7172   -0.1379    0.0000 N   0  0
    4.2931    0.9069    0.0000 N   0  0
    3.4897    0.5724    0.0000 N   0  0
    5.3310    0.2207    0.0000 S   0  0
    5.3345   -0.4897    0.0000 O   0  0
    5.3345    0.9310    0.0000 O   0  0
    5.9483   -0.1345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
  9 13  1  6
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  END
> <Source_Id>
C08440

> <Synonyms>
Phaseolotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaseolotoxin

> <Canonical_Smiles>
C[C@H](NC(=O)[C@@H](N)CCCNP(=N)(N)NS(=O)(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
5460

> <Molecular_Formula>
C14H33N10O7PS

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
10

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.199203

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
    0.1897    1.1793    0.0000 C   0  0
    0.1897    0.3517    0.0000 N   0  0
   -0.5241    1.5966    0.0000 C   0  0
    0.9069    1.5966    0.0000 C   0  0
   -0.5241   -0.0552    0.0000 C   0  0
    0.9069   -0.0586    0.0000 C   0  0
   -1.2379    1.1793    0.0000 C   0  0
    1.6241    1.1828    0.0000 N   0  0
    0.9034    2.4241    0.0000 O   0  0
   -0.5241   -0.8759    0.0000 C   0  0  1  0  0  0
   -0.5310    0.7759    0.0000 O   0  0
   -1.2379    0.3483    0.0000 C   0  0
   -1.9552    1.5966    0.0000 C   0  0
    1.6241    0.3586    0.0000 C   0  0
    0.1897   -1.2931    0.0000 N   0  0
   -1.2414   -1.2931    0.0000 C   0  0
   -1.9552   -0.0621    0.0000 C   0  0
   -2.6724    1.1793    0.0000 C   0  0
    2.3414   -0.0517    0.0000 C   0  0
    0.9069   -0.8759    0.0000 C   0  0
   -1.9586   -0.8759    0.0000 C   0  0
   -2.6724    0.3483    0.0000 C   0  0
    2.3414   -0.8759    0.0000 N   0  0
    3.0552    0.3655    0.0000 O   0  0
    1.6241   -1.2931    0.0000 C   0  0  1  0  0  0
    0.1862   -0.4621    0.0000 O   0  0
   -2.6759   -1.2897    0.0000 C   0  0
   -1.9621   -1.7035    0.0000 C   0  0
    3.0552   -1.2897    0.0000 C   0  0
    1.6207   -2.1207    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 10 16  1  1
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 21 28  1  0
 23 29  1  0
 25 30  1  1
 18 22  1  0
 23 25  1  0
M  END
> <Source_Id>
C08441

> <Synonyms>
Tentoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tentoxin

> <Canonical_Smiles>
CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\c2ccccc2)\N(C)C1=O

> <MMDid>
5461

> <Molecular_Formula>
C22H30N4O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.226706

$$$$

  SciTegic01210910582D

 46 47  0  0  0  0            999 V2000
    0.5621    0.6517    0.0000 C   0  0
    0.5655    1.4793    0.0000 C   0  0
   -0.1483    0.2414    0.0000 C   0  0
    1.2828    0.2448    0.0000 C   0  0  2  0  0  0
   -0.1483    1.8966    0.0000 C   0  0
    1.2828    1.8966    0.0000 S   0  0  1  0  0  0
   -0.8655    0.6517    0.0000 C   0  0
    1.2828   -0.5793    0.0000 C   0  0  1  0  0  0
    2.0035    0.6586    0.0000 O   0  0
   -0.8655    1.4793    0.0000 C   0  0
    1.9966    1.4828    0.0000 C   0  0
    1.2862    2.7241    0.0000 O   0  0
   -1.6897    0.6552    0.0000 O   0  0
    0.5655   -0.9966    0.0000 C   0  0
    2.0035   -0.9931    0.0000 N   0  0
   -1.5828    1.9035    0.0000 O   0  0
    2.7138    1.9000    0.0000 C   0  0  2  0  0  0
   -2.1069   -0.0586    0.0000 C   0  0  1  0  0  0
    0.5655   -1.8207    0.0000 N   0  0
   -0.1483   -0.5759    0.0000 O   0  0
    2.0069   -1.8207    0.0000 C   0  0
    3.4310    1.4862    0.0000 C   0  0
    2.7172    2.7276    0.0000 O   0  0
   -1.6655   -0.7793    0.0000 C   0  0  2  0  0  0
   -2.5138    0.6552    0.0000 C   0  0
   -2.9345   -0.0586    0.0000 C   0  0
   -0.1483   -2.2345    0.0000 C   0  0  2  0  0  0
    4.1483    1.9035    0.0000 C   0  0  1  0  0  0
   -0.8655   -1.0000    0.0000 N   0  0
   -2.3828   -1.1931    0.0000 C   0  0
   -3.3379    0.6552    0.0000 C   0  0
   -0.8655   -1.8241    0.0000 C   0  0
   -0.1448   -3.0621    0.0000 C   0  0
    4.8655    1.4897    0.0000 C   0  0
    4.1517    2.7310    0.0000 N   0  0
   -3.0966   -0.7759    0.0000 N   0  0
   -2.3759   -2.0207    0.0000 O   0  0
   -1.5828   -2.2379    0.0000 O   0  0
    0.5724   -3.4759    0.0000 C   0  0
   -0.8621   -3.4793    0.0000 C   0  0
    5.5828    1.9069    0.0000 O   0  0
    4.8690    0.6621    0.0000 O   0  0
   -3.8138   -1.1897    0.0000 C   0  0
   -4.5310   -0.7724    0.0000 C   0  0
   -5.2483   -1.1828    0.0000 O   0  0
   -4.5276    0.0586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  6 11  1  6
  6 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  6
 10 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 18 25  1  1
 18 26  1  6
 19 27  1  0
 22 28  1  0
 24 29  1  0
 24 30  1  6
 25 31  1  0
 27 32  1  0
 27 33  1  1
 28 34  1  0
 28 35  1  6
 30 36  1  0
 30 37  2  0
 32 38  2  0
 33 39  1  0
 33 40  1  0
 34 41  1  0
 34 42  2  0
 36 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
  7 10  1  0
 29 32  1  0
M  END
> <Source_Id>
C08442

> <Synonyms>
Ustiloxin
 Ustiloxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ustiloxin

> <Canonical_Smiles>
CC[C@@]1(C)Oc2cc([C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O)c(cc2O)[S@](=O)C[C@@H](O)C[C@H](N)C(=O)O

> <MMDid>
5462

> <Molecular_Formula>
C28H43N5O12S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.262896

$$$$

  SciTegic01210910582D

 53 54  0  0  0  0            999 V2000
    2.1724    0.5379    0.0000 C   0  0
    3.0035    0.5379    0.0000 C   0  0
    1.4517    0.1172    0.0000 O   0  0
    1.9138    1.3241    0.0000 C   0  0
    3.7103    0.1276    0.0000 C   0  0
    3.2586    1.3241    0.0000 C   0  0
    1.4517   -0.7069    0.0000 C   0  0  1  0  0  0
    2.5862    1.8138    0.0000 C   0  0
    3.7103   -0.7034    0.0000 C   0  0  2  0  0  0
    3.9724    1.7414    0.0000 O   0  0
    0.7345   -1.1172    0.0000 C   0  0  2  0  0  0
    0.7345   -0.2931    0.0000 C   0  0
    2.5793    2.6414    0.0000 O   0  0
    3.0000   -1.1138    0.0000 N   0  0
    4.4276   -1.1103    0.0000 C   0  0
    0.0207   -0.7103    0.0000 N   0  0
    0.7345   -1.9448    0.0000 C   0  0
    0.7310    0.5345    0.0000 C   0  0
    0.0138    0.1172    0.0000 C   0  0
    3.0000   -1.9414    0.0000 C   0  0
    5.1448   -0.6966    0.0000 O   0  0
    4.4241   -1.9414    0.0000 O   0  0
   -0.6966   -1.1241    0.0000 C   0  0
    1.4517   -2.3552    0.0000 N   0  0
    0.0138   -2.3552    0.0000 O   0  0
    2.2828   -2.3552    0.0000 C   0  0
    3.7103   -2.3552    0.0000 O   0  0
   -1.4138   -0.7138    0.0000 C   0  0  1  0  0  0
   -0.7000   -1.9517    0.0000 O   0  0
    2.2828   -3.1828    0.0000 C   0  0
   -1.4172    0.1138    0.0000 N   0  0
   -2.1310   -1.1276    0.0000 C   0  0  1  0  0  0
    3.0000   -3.5897    0.0000 Cl  0  0
   -2.1345    0.5276    0.0000 C   0  0
   -2.8448   -0.7172    0.0000 C   0  0
   -2.1345   -1.9552    0.0000 O   0  0
   -2.1345    1.3517    0.0000 C   0  0  2  0  0  0
   -2.8517    0.1138    0.0000 O   0  0
   -3.5586   -1.1310    0.0000 C   0  0
   -1.4172    1.7655    0.0000 C   0  0
   -2.8517    1.7655    0.0000 N   0  0
   -4.2759   -0.7241    0.0000 C   0  0
   -1.4172    2.5897    0.0000 C   0  0
   -3.5690    1.3517    0.0000 C   0  0
   -4.9931   -1.1345    0.0000 N   0  0
   -2.1345    3.0035    0.0000 C   0  0
   -0.7000    3.0069    0.0000 C   0  0
   -4.2862    1.7655    0.0000 C   0  0
   -3.5724    0.5241    0.0000 O   0  0
   -2.1345    3.8276    0.0000 Cl  0  0
   -2.8517    2.5897    0.0000 Cl  0  0
   -5.0000    1.3517    0.0000 O   0  0
   -4.2897    2.5931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  6
  8 13  1  0
  9 14  1  1
  9 15  1  0
 11 16  1  1
 11 17  1  0
 12 18  1  0
 12 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 17 24  1  0
 17 25  2  0
 20 26  1  0
 20 27  2  0
 23 28  1  0
 23 29  2  0
 26 30  2  0
 28 31  1  6
 28 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 37 40  1  0
 37 41  1  1
 39 42  1  0
 40 43  1  0
 41 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  2  0
 46 50  1  0
 46 51  1  0
 48 52  1  0
 48 53  1  0
  6  8  1  0
 24 26  1  0
M  END
> <Source_Id>
C08443

> <Synonyms>
Victorin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Victorin C

> <Canonical_Smiles>
CC(C)[C@H]1OC2=C(C[C@H](NC(=O)\C(=C/Cl)\NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O)[C@H](O)CCCN)C(=O)O)C(=O)C(O)C2

> <MMDid>
5463

> <Molecular_Formula>
C31H45Cl3N6O13

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.21102213

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    2.0241   -0.1379    0.0000 C   0  0
    1.1621   -0.1345    0.0000 C   0  0
    2.8862   -0.1414    0.0000 C   0  0
    0.3000   -0.1310    0.0000 C   0  0
    3.7483   -0.1483    0.0000 C   0  0
   -0.4034    0.2759    0.0000 C   0  0
    4.6103   -0.1517    0.0000 C   0  0
   -1.3172    0.2759    0.0000 C   0  0
    5.3172   -0.5586    0.0000 C   0  0
    4.6172    0.6897    0.0000 O   0  0
   -2.0207   -0.1310    0.0000 C   0  0
    6.0207   -0.1517    0.0000 C   0  0
   -2.7276    0.2759    0.0000 C   0  0
   -3.4310   -0.1310    0.0000 C   0  0
   -4.1379    0.2759    0.0000 C   0  0
   -4.8448   -0.1310    0.0000 C   0  0
   -5.5483    0.2759    0.0000 C   0  0
   -6.2552   -0.1310    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
  3  5  3  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
M  END
> <Source_Id>
C08445

> <Synonyms>
Dehydrofalcarinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrofalcarinone

> <Canonical_Smiles>
C=CCCCCC\C=C/CC#CC#CC(=O)C=C

> <MMDid>
5464

> <Molecular_Formula>
C17H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.151415

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -1.8345   -0.4172    0.0000 C   0  0
   -1.1172   -0.0034    0.0000 C   0  0
   -2.5483   -0.0069    0.0000 C   0  0
   -0.2931   -0.0034    0.0000 C   0  0
   -3.2621   -0.4172    0.0000 O   0  0
   -2.5483    0.8172    0.0000 O   0  0
    0.5345    0.0000    0.0000 C   0  0
   -3.9759   -0.0069    0.0000 C   0  0
    1.3586    0.0034    0.0000 C   0  0
    2.1828    0.0069    0.0000 C   0  0
    3.0069    0.0069    0.0000 C   0  0
    3.8345    0.0103    0.0000 C   0  0
    4.6586    0.0138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  1  0
  7  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
M  END
> <Source_Id>
C08446

> <Synonyms>
Dehydromatricaria ester
 (E)-2-Decene-4,6,8-triynoic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydromatricaria ester

> <Canonical_Smiles>
COC(=O)\C=C\C#CC#CC#CC

> <MMDid>
5465

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.9897   -0.0034    0.0000 C   0  0
   -1.8138   -0.0034    0.0000 C   0  0
   -0.1621   -0.0034    0.0000 C   0  0
   -2.6379   -0.0034    0.0000 C   0  0
    0.6621   -0.0034    0.0000 C   0  0
   -3.4690   -0.0034    0.0000 C   0  0  2  0  0  0
    1.4862   -0.0034    0.0000 C   0  0
   -4.1828   -0.4172    0.0000 C   0  0
   -3.4724    0.8724    0.0000 O   0  0
    2.3103   -0.0034    0.0000 C   0  0
   -4.8966   -0.0034    0.0000 O   0  0
    3.1379   -0.0034    0.0000 C   0  0
    3.9621   -0.0034    0.0000 C   0  0
    4.6759   -0.4172    0.0000 C   0  0
    5.3897   -0.0034    0.0000 C   0  0
  1  2  1  0
  1  3  3  0
  2  4  3  0
  3  5  1  0
  4  6  1  0
  5  7  3  0
  6  8  1  0
  6  9  1  6
  7 10  1  0
  8 11  1  0
 10 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source_Id>
C08447

> <Synonyms>
Dehydrosafynol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrosafynol

> <Canonical_Smiles>
C\C=C\C#CC#CC#CC#C[C@@H](O)CO

> <MMDid>
5466

> <Molecular_Formula>
C13H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.06808

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.1517   -0.0310    0.0000 C   0  0
    0.1517    0.7966    0.0000 C   0  0
    0.8690   -0.4414    0.0000 C   0  0
   -0.5621   -0.4414    0.0000 C   0  0
    0.8690    1.2069    0.0000 C   0  0
    1.5793   -0.0310    0.0000 C   0  0
    0.8724   -1.2655    0.0000 O   0  0
   -1.2759   -0.8517    0.0000 C   0  0
    1.5793    0.7966    0.0000 C   0  0
    0.8724    2.0345    0.0000 C   0  0
   -1.9931   -1.2655    0.0000 C   0  0
    1.5828    2.4448    0.0000 O   0  0
   -2.7034   -0.8552    0.0000 C   0  0
   -1.9931   -2.0931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  3  0
  5  9  2  0
  5 10  1  0
  8 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  2  0
  6  9  1  0
M  END
> <Source_Id>
C08448

> <Synonyms>
Eutypine
 4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eutypine

> <Canonical_Smiles>
CC(=C)C#Cc1cc(C=O)ccc1O

> <MMDid>
5467

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    1.1517    0.0414    0.0000 C   0  0
    0.2931    0.0379    0.0000 C   0  0  2  0  0  0
    2.0069    0.0448    0.0000 C   0  0
   -0.4069   -0.3724    0.0000 C   0  0
    0.2483    0.8621    0.0000 O   0  0
    2.8621    0.0483    0.0000 C   0  0
   -1.3207   -0.3655    0.0000 C   0  0
    3.7172    0.0552    0.0000 C   0  0
   -2.0241    0.0414    0.0000 C   0  0
    4.5759    0.0586    0.0000 C   0  0  1  0  0  0
   -2.7310   -0.3655    0.0000 C   0  0
    5.2759   -0.3517    0.0000 C   0  0
    4.5655    0.8207    0.0000 O   0  0
   -3.4310    0.0414    0.0000 C   0  0
    5.9828    0.0586    0.0000 C   0  0
   -4.1345   -0.3655    0.0000 C   0  0
   -4.8414    0.0414    0.0000 C   0  0
   -5.5414   -0.3655    0.0000 C   0  0
   -6.2483    0.0414    0.0000 C   0  0
  1  2  1  0
  1  3  3  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  2  0
  6  8  3  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 14  1  0
 12 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C08449

> <Synonyms>
Falcarindiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Falcarindiol

> <Canonical_Smiles>
CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C

> <MMDid>
5468

> <Molecular_Formula>
C17H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.17763

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    1.9621    0.0862    0.0000 C   0  0
    1.0759    0.0828    0.0000 C   0  0
    2.8414    0.0897    0.0000 C   0  0
    0.1931    0.0793    0.0000 C   0  0
    3.7276    0.0966    0.0000 C   0  0
   -0.4966   -0.3207    0.0000 C   0  0
    4.6069    0.1000    0.0000 C   0  0  1  0  0  0
   -1.3103   -0.3172    0.0000 C   0  0
    5.2966   -0.3000    0.0000 C   0  0
    4.6207    0.9310    0.0000 O   0  0
   -2.0035    0.0828    0.0000 C   0  0
    5.9897    0.1000    0.0000 C   0  0
   -2.6931   -0.3172    0.0000 C   0  0
   -3.3828    0.0828    0.0000 C   0  0
   -4.0724   -0.3172    0.0000 C   0  0
   -4.7621    0.0828    0.0000 C   0  0
   -5.4517   -0.3172    0.0000 C   0  0
   -6.1448    0.0828    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
  3  5  3  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C08450

> <Synonyms>
Falcarinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Falcarinol

> <Canonical_Smiles>
CCCCCCC\C=C/CC#CC#C[C@H](O)C=C

> <MMDid>
5469

> <Molecular_Formula>
C17H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.182715

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
    1.9966    0.0862    0.0000 C   0  0
    1.1759    0.0862    0.0000 C   0  0
    2.8207    0.0828    0.0000 C   0  0
    0.3552    0.0897    0.0000 C   0  0
    3.6414    0.0793    0.0000 C   0  0
   -0.3517   -0.3207    0.0000 C   0  0
    4.4586    0.0793    0.0000 C   0  0
   -1.2172   -0.3207    0.0000 C   0  0
    5.1759   -0.3276    0.0000 C   0  0
    4.4862    0.9724    0.0000 O   0  0
   -1.9276    0.0897    0.0000 C   0  0
    5.8862    0.0793    0.0000 C   0  0
   -2.6414   -0.3207    0.0000 C   0  0
   -3.3517    0.0897    0.0000 C   0  0
   -4.0586   -0.3207    0.0000 C   0  0
   -4.7690    0.0897    0.0000 C   0  0
   -5.4828   -0.3207    0.0000 C   0  0
   -6.1966    0.0897    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
  3  5  3  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C08451

> <Synonyms>
Falcarinone
 (Z)-1,9-Heptadecadiene-4,6-diyn-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Falcarinone

> <Canonical_Smiles>
CCCCCCC\C=C/CC#CC#CC(=O)C=C

> <MMDid>
5470

> <Molecular_Formula>
C17H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.167065

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    1.1793   -0.2069    0.0000 C   0  0  1  0  0  0
    1.1793   -1.0345    0.0000 C   0  0  1  0  0  0
    1.9000    0.2069    0.0000 O   0  0
    0.4586    0.2069    0.0000 C   0  0
    1.9000   -1.4517    0.0000 C   0  0
    0.4586   -1.4517    0.0000 O   0  0
    2.6138   -0.2069    0.0000 C   0  0
   -0.2586   -0.2069    0.0000 C   0  0
    2.6138   -1.0345    0.0000 C   0  0
   -0.9724    0.2069    0.0000 C   0  0
   -1.6897    0.6241    0.0000 C   0  0
   -2.4103    1.0379    0.0000 C   0  0
   -3.1276    1.4552    0.0000 C   0  0
   -3.8448    1.8655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  8 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
  7  9  1  0
M  END
> <Source_Id>
C08452

> <Synonyms>
Ichthyotherol
 2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (2S-(2alpha(E),3beta))-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ichthyotherol

> <Canonical_Smiles>
CC#CC#C\C=C\[C@@H]1OCCC[C@H]1O

> <MMDid>
5471

> <Molecular_Formula>
C12H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.09938

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -1.8138   -0.3828    0.0000 C   0  0
   -1.0966    0.0345    0.0000 C   0  0
   -2.5276    0.0345    0.0000 C   0  0
   -0.2690    0.0310    0.0000 C   0  0
   -3.2483   -0.3828    0.0000 O   0  0
   -2.5276    0.8655    0.0000 O   0  0
    0.5586    0.0310    0.0000 C   0  0
   -3.9655    0.0345    0.0000 C   0  0
    1.3897    0.0310    0.0000 C   0  0
    2.2172    0.0310    0.0000 C   0  0
    3.0414    0.0276    0.0000 C   0  0
    3.7621   -0.3897    0.0000 C   0  0
    4.4793    0.0276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  1  0
  7  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C08453

> <Synonyms>
Lachnophyllum ester
 2-Decene-4,6-diynoic acid, methyl ester, (E)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lachnophyllum ester

> <Canonical_Smiles>
CCCC#CC#C\C=C\C(=O)OC

> <MMDid>
5472

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   -2.4966    0.0172    0.0000 C   0  0
   -1.8517    0.3897    0.0000 C   0  0
   -3.1448    0.3897    0.0000 C   0  0
   -1.2034    0.0172    0.0000 C   0  0
   -3.7897    0.0172    0.0000 N   0  0
   -3.1448    1.1345    0.0000 O   0  0
   -0.5586    0.3897    0.0000 C   0  0
   -4.4379    0.3897    0.0000 C   0  0
    0.0897    0.0172    0.0000 C   0  0
   -5.0793    0.0172    0.0000 C   0  0
    0.7310    0.3897    0.0000 C   0  0
   -5.7276    0.3897    0.0000 C   0  0
   -5.0793   -0.7276    0.0000 C   0  0
    1.3793    0.0172    0.0000 C   0  0
    2.0276    0.3897    0.0000 C   0  0
    2.6724    0.0172    0.0000 C   0  0
    3.3207   -0.3586    0.0000 C   0  0
    3.9655   -0.7276    0.0000 C   0  0
    4.6138   -0.3586    0.0000 C   0  0
    5.2586   -0.7276    0.0000 C   0  0
    5.9035   -0.3586    0.0000 C   0  0
    6.5483   -0.7276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C08454

> <Synonyms>
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide

> <Canonical_Smiles>
CCCCCC#C\C=C\C=C\CC\C=C\C(=O)NCC(C)C

> <MMDid>
5473

> <Molecular_Formula>
C20H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.240564

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -1.3414    0.4897    0.0000 C   0  0  3  0  0  0
   -2.0586    0.0483    0.0000 C   0  0  3  0  0  0
   -1.1172   -0.2724    0.0000 O   0  0
   -0.6793    1.0690    0.0000 C   0  0
   -1.5724    1.3517    0.0000 O   0  0
   -2.7172    0.6138    0.0000 C   0  0
   -2.1345   -0.8207    0.0000 O   0  0
   -0.3103   -0.2724    0.0000 C   0  0
   -0.0586    0.4897    0.0000 C   0  0
   -2.3828    1.3931    0.0000 C   0  0
    0.3862   -0.6793    0.0000 C   0  0
    1.1897   -0.6793    0.0000 C   0  0
    1.9931   -0.6793    0.0000 C   0  0
    2.7966   -0.6828    0.0000 C   0  0
    3.6034   -0.6828    0.0000 C   0  0
    4.4069   -0.6828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  1  5  1  0
  2  6  1  0
  2  7  1  4
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
  6 10  2  0
  8  9  1  0
M  END
> <Source_Id>
C08455

> <Synonyms>
Mycosinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycosinol

> <Canonical_Smiles>
CC#CC#C\C=C/1\OC2(OC=CC2O)C=C1

> <MMDid>
5474

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    1.4034    0.0000    0.0000 C   0  0
    0.5759    0.0000    0.0000 C   0  0
    1.8138   -0.7172    0.0000 C   0  0
    1.8138    0.7172    0.0000 C   0  0
   -0.2517    0.0000    0.0000 C   0  0
    2.6414   -0.7172    0.0000 C   0  0
    2.6414    0.7172    0.0000 C   0  0
   -1.0828    0.0000    0.0000 C   0  0
    3.0586    0.0000    0.0000 C   0  0
   -1.9103    0.0000    0.0000 C   0  0
   -2.7379    0.0000    0.0000 C   0  0
   -3.5655    0.0000    0.0000 C   0  0
   -4.3966    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  3  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
  7  9  1  0
M  END
> <Source_Id>
C08456

> <Synonyms>
1-Phenylhepta-1,3,5-triyne
 Phenylheptatriyne

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phenylhepta-1,3,5-triyne

> <Canonical_Smiles>
CC#CC#CC#Cc1ccccc1

> <MMDid>
5475

> <Molecular_Formula>
C13H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.0626

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    1.3759   -0.0310    0.0000 C   0  0
    0.5448   -0.0310    0.0000 C   0  0
    1.7897   -0.7517    0.0000 C   0  0
    1.7897    0.6897    0.0000 C   0  0
   -0.2828   -0.0310    0.0000 C   0  0
    2.6207   -0.7517    0.0000 C   0  0
    2.6207    0.6897    0.0000 C   0  0
   -1.1138   -0.0310    0.0000 C   0  0
    3.0345   -0.0310    0.0000 C   0  0
   -1.9414   -0.0310    0.0000 C   0  0
   -2.7690   -0.0310    0.0000 C   0  0
   -3.4828    0.3793    0.0000 C   0  0
   -4.1966   -0.0310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  3  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7  9  1  0
M  END
> <Source_Id>
C08457

> <Synonyms>
1-Phenyl-5-heptene-1,3-diyne
 Benzene, 5-heptene-1,3-diynyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phenyl-5-heptene-1,3-diyne

> <Canonical_Smiles>
C\C=C\C#CC#Cc1ccccc1

> <MMDid>
5476

> <Molecular_Formula>
C13H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.07825

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -1.1793    0.1172    0.0000 C   0  0
   -2.0586    0.1138    0.0000 C   0  0
   -0.2931    0.1207    0.0000 C   0  0
   -2.7241   -0.2690    0.0000 C   0  0
    0.5931    0.1241    0.0000 C   0  0
   -3.4552   -0.2690    0.0000 C   0  0  1  0  0  0
    1.4793    0.1310    0.0000 C   0  0
   -4.1207   -0.6552    0.0000 C   0  0
   -3.4621    0.5448    0.0000 O   0  0
    2.3621    0.1345    0.0000 C   0  0
   -4.7862   -0.2690    0.0000 O   0  0
    3.2483    0.1379    0.0000 C   0  0
    4.1345    0.1414    0.0000 C   0  0
    4.8000   -0.2414    0.0000 C   0  0
    5.4621    0.1414    0.0000 C   0  0
  1  2  1  0
  1  3  3  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  3  0
  6  8  1  0
  6  9  1  1
  7 10  1  0
  8 11  1  0
 10 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source_Id>
C08458

> <Synonyms>
Safynol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Safynol

> <Canonical_Smiles>
C\C=C\C#CC#CC#C\C=C\[C@H](O)CO

> <MMDid>
5477

> <Molecular_Formula>
C13H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.08373

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.0931   -0.1966    0.0000 C   0  0
   -0.4103   -0.5931    0.0000 C   0  0
   -1.7759   -0.5931    0.0000 C   0  0
    0.2724   -0.1966    0.0000 C   0  0
   -2.4517   -0.1966    0.0000 C   0  0
    0.9552    0.1966    0.0000 C   0  0
   -3.1345   -0.5931    0.0000 C   0  0
    1.6379    0.5931    0.0000 C   0  0
   -3.8172   -0.1966    0.0000 C   0  0
    2.3207    0.1966    0.0000 C   0  0
   -4.5000   -0.5931    0.0000 C   0  0
    3.0000    0.5931    0.0000 C   0  0
   -5.1828   -0.1966    0.0000 C   0  0
    3.6793    0.1966    0.0000 C   0  0
   -5.8655   -0.5931    0.0000 O   0  0
   -5.1828    0.5931    0.0000 O   0  0
    4.3621    0.5931    0.0000 C   0  0
    5.0448    0.1966    0.0000 C   0  0
    5.7276    0.5931    0.0000 C   0  0
    6.4103    0.1966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  3  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C08459
LMFA01030455

> <Synonyms>
Stearolic acid
 9-Stearolic acid
LMFA01030455

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stearolic acid

> <Canonical_Smiles>
CCCCCCCCC#CCCCCCCCC(=O)O

> <MMDid>
5478

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.6310   -0.2241    0.0000 C   0  0
    1.3483   -0.2276    0.0000 C   0  0
    0.0034   -0.5931    0.0000 S   0  0
    0.6345    0.5000    0.0000 C   0  0
    1.3517    0.5034    0.0000 C   0  0
    1.9828   -0.5966    0.0000 S   0  0
   -0.6345   -0.2241    0.0000 C   0  0
   -0.6310    0.5034    0.0000 C   0  0
    2.6138    0.5000    0.0000 C   0  0
    2.6103   -0.2276    0.0000 C   0  0
   -1.3379   -0.2069    0.0000 C   0  0
   -1.3379    0.5414    0.0000 C   0  0
   -1.9828   -0.5828    0.0000 S   0  0
   -2.6241    0.5448    0.0000 C   0  0
   -2.6276   -0.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
  7  8  2  0
  9 10  2  0
 14 15  2  0
M  END
> <Source_Id>
C08460

> <Synonyms>
alpha-Terthienyl
 Terthiophene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Terthienyl

> <Canonical_Smiles>
c1csc(c1)c2ccc(s2)c3cccs3

> <MMDid>
5479

> <Molecular_Formula>
C12H8S3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.978813

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.2621   -0.0414    0.0000 C   0  0
    0.6586    0.6621    0.0000 C   0  0
    0.6690   -0.7310    0.0000 S   0  0
   -0.6207   -0.0379    0.0000 C   0  0
    1.4552    0.6655    0.0000 C   0  0
    1.4724   -0.7207    0.0000 S   0  0
   -1.5035   -0.0310    0.0000 C   0  0
    1.8621   -0.0276    0.0000 C   0  0
   -2.3897   -0.0276    0.0000 C   0  0
    2.6655   -0.0207    0.0000 C   0  0
   -3.2690   -0.0241    0.0000 C   0  0
    3.4655   -0.0138    0.0000 C   0  0
   -4.1552   -0.0207    0.0000 C   0  0
    4.2655   -0.0069    0.0000 C   0  0
   -4.8483    0.3793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  3  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  3  0
 10 12  3  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C08461

> <Synonyms>
Thiarubrine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiarubrine A

> <Canonical_Smiles>
CC#CC1=CC=C(SS1)C#CC#CC=C

> <MMDid>
5480

> <Molecular_Formula>
C13H8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.006742

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.4690   -0.0345    0.0000 C   0  0
    0.0655    0.6966    0.0000 C   0  0
    0.0414   -0.7517    0.0000 S   0  0
    1.3069   -0.0483    0.0000 C   0  0
   -0.7759    0.7103    0.0000 C   0  0
   -0.8000   -0.7414    0.0000 S   0  0
    2.1414   -0.0621    0.0000 C   0  0
   -1.2069   -0.0103    0.0000 C   0  0
    2.9793   -0.0586    0.0000 C   0  0
   -2.0000   -0.0069    0.0000 C   0  0
    3.8172   -0.0552    0.0000 C   0  0
   -2.7931   -0.0034    0.0000 C   0  0
    4.6517   -0.0517    0.0000 C   0  0
   -3.5862    0.0034    0.0000 C   0  0
   -4.3103    0.4241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  3  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  3  0
 10 12  3  0
 11 13  1  0
 12 14  1  0
 14 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C08462

> <Synonyms>
Thiarubrine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiarubrine B

> <Canonical_Smiles>
CC#CC#CC1=CC=C(SS1)C#CC=C

> <MMDid>
5481

> <Molecular_Formula>
C13H8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.006742

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -0.4138    0.0034    0.0000 C   0  0
    0.4138   -0.0034    0.0000 C   0  0
   -1.2379    0.0069    0.0000 C   0  0
    1.2414   -0.0069    0.0000 C   0  0
   -2.0655    0.0138    0.0000 C   0  0
    2.0621   -0.0138    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
  3  5  3  0
  4  6  3  0
M  END
> <Source_Id>
C08463

> <Synonyms>
Triacetylene
 1,3,5-Hexatriyne

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triacetylene

> <Canonical_Smiles>
C#CC#CC#C

> <MMDid>
5482

> <Molecular_Formula>
C6H2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.01565

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.0103   -0.0310    0.0000 C   0  0
   -0.8379   -0.0276    0.0000 C   0  0
    0.8172   -0.0345    0.0000 C   0  0
   -1.6621   -0.0207    0.0000 C   0  0
    1.6448   -0.0379    0.0000 C   0  0
   -2.4897   -0.0172    0.0000 C   0  0
    2.4724   -0.0414    0.0000 C   0  0
   -3.3172   -0.0138    0.0000 C   0  0
    3.3000   -0.0483    0.0000 C   0  0
   -4.1448   -0.0103    0.0000 C   0  0
    4.1276   -0.0483    0.0000 C   0  0
   -4.8552    0.4000    0.0000 C   0  0
    4.9552   -0.0517    0.0000 C   0  0
  1  2  1  0
  1  3  3  0
  2  4  3  0
  3  5  1  0
  4  6  1  0
  5  7  3  0
  6  8  3  0
  7  9  1  0
  8 10  1  0
  9 11  3  0
 10 12  2  0
 11 13  1  0
M  END
> <Source_Id>
C08464

> <Synonyms>
Tridec-1-ene-3,5,7,9,11-pentayne
 1-Tridecene-3,5,7,9,11-pentayne

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tridec-1-ene-3,5,7,9,11-pentayne

> <Canonical_Smiles>
CC#CC#CC#CC#CC#CC=C

> <MMDid>
5483

> <Molecular_Formula>
C13H6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.04695

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.1759    0.0172    0.0000 C   0  0
   -0.4966    0.5034    0.0000 O   0  0
   -0.0793   -0.7724    0.0000 C   0  0
    0.8966    0.4276    0.0000 C   0  0
   -1.1690    0.0172    0.0000 C   0  0
   -0.9103   -0.7724    0.0000 C   0  0
    1.6138    0.0172    0.0000 C   0  0
    0.8966    1.2586    0.0000 O   0  0
   -1.8897    0.4276    0.0000 C   0  0
    2.3310   -0.4000    0.0000 C   0  0
   -2.6034    0.0172    0.0000 C   0  0
    3.0483   -0.8138    0.0000 C   0  0
   -3.3207    0.4276    0.0000 C   0  0
    3.8276   -0.8241    0.0000 C   0  0
   -4.0414    0.0172    0.0000 O   0  0
   -3.3207    1.2586    0.0000 O   0  0
    4.5448   -0.4138    0.0000 C   0  0
   -4.7586    0.4276    0.0000 C   0  0
    5.2621   -0.8241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  3  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
  5  6  2  0
M  END
> <Source_Id>
C08465

> <Synonyms>
Wyerone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wyerone

> <Canonical_Smiles>
CC\C=C/C#CC(=O)c1oc(\C=C\C(=O)OC)cc1

> <MMDid>
5484

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.0897    0.0414    0.0000 C   0  0
   -0.7621    0.5276    0.0000 O   0  0
   -0.3448   -0.7483    0.0000 C   0  0
    0.6310    0.4517    0.0000 C   0  0
   -1.4345    0.0414    0.0000 C   0  0
   -1.1724   -0.7483    0.0000 C   0  0
    1.3483    0.0414    0.0000 C   0  0
    0.6310    1.2828    0.0000 O   0  0
   -2.1517    0.4517    0.0000 C   0  0
    2.0690   -0.3759    0.0000 C   0  0
   -2.8690    0.0414    0.0000 C   0  0
    2.7828   -0.7897    0.0000 C   0  0
   -3.5862    0.4517    0.0000 C   0  0
    3.5621   -0.8000    0.0000 C   0  0
   -4.3035    0.0414    0.0000 O   0  0
   -3.5862    1.2828    0.0000 O   0  0
    4.2793   -0.3897    0.0000 C   0  0
    5.0000   -0.8000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  3  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
  5  6  2  0
M  END
> <Source_Id>
C08466

> <Synonyms>
Wyerone acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wyerone acid

> <Canonical_Smiles>
CC\C=C/C#CC(=O)c1oc(\C=C\C(=O)O)cc1

> <MMDid>
5485

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 44 46  0  0  0  0            999 V2000
   -1.2276   -0.0310    0.0000 C   0  0  2  0  0  0
   -1.6069   -0.0310    0.0000 C   0  0  2  0  0  0
   -0.8793    0.2276    0.0000 O   0  0
   -1.0931   -0.4483    0.0000 C   0  0
   -1.9552    0.2276    0.0000 O   0  0
   -1.7414   -0.4379    0.0000 C   0  0
   -0.5241   -0.0310    0.0000 C   0  0  2  0  0  0
   -0.6586   -0.4483    0.0000 C   0  0
   -2.3069   -0.0310    0.0000 C   0  0  2  0  0  0
   -2.1828   -0.4379    0.0000 C   0  0
   -0.1517    0.1862    0.0000 C   0  0  1  0  0  0
   -2.6828    0.1862    0.0000 C   0  0  1  0  0  0
    0.2310   -0.0310    0.0000 C   0  0
   -0.1517    0.6138    0.0000 O   0  0
   -3.0621   -0.0310    0.0000 C   0  0
   -2.6828    0.6207    0.0000 O   0  0
    0.6000    0.1862    0.0000 C   0  0
   -3.4379    0.1862    0.0000 C   0  0
    0.9759   -0.0310    0.0000 C   0  0
   -3.8138   -0.0310    0.0000 C   0  0
    1.3517    0.1862    0.0000 C   0  0
   -4.1897    0.1862    0.0000 C   0  0
    1.7241   -0.0310    0.0000 C   0  0
   -4.5621   -0.0310    0.0000 C   0  0
    2.1034    0.1862    0.0000 C   0  0
   -4.9379    0.1862    0.0000 C   0  0
    2.4793   -0.0310    0.0000 C   0  0
   -5.3103   -0.0310    0.0000 C   0  0
    2.8586    0.1862    0.0000 C   0  0
   -5.6897    0.1862    0.0000 C   0  0
    3.2379   -0.0310    0.0000 C   0  0
   -6.0552   -0.0310    0.0000 C   0  0
    3.6103    0.1862    0.0000 C   0  0
   -6.4379    0.1862    0.0000 C   0  0
    3.9793   -0.0310    0.0000 C   0  0  1  0  0  0
    4.3586    0.1862    0.0000 C   0  0
    3.9793   -0.4655    0.0000 O   0  0
    4.7276   -0.0310    0.0000 C   0  0
    4.8655   -0.4414    0.0000 C   0  0
    5.0793    0.2172    0.0000 C   0  0
    5.2931   -0.4414    0.0000 O   0  0
    4.6138   -0.7862    0.0000 O   0  0
    5.4276   -0.0310    0.0000 C   0  0  1  0  0  0
    5.8379    0.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  9  5  1  6
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  1
 13 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 39 42  2  0
 40 43  1  0
 43 44  1  6
  7  8  1  0
  9 10  1  0
 41 43  1  0
M  END
> <Source_Id>
C08467

> <Synonyms>
Asimicin
 Bullatacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asimicin

> <Canonical_Smiles>
CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@H](O)CC3=C[C@H](C)OC3=O

> <MMDid>
5486

> <Molecular_Formula>
C37H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.480855

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    2.6655    0.1586    0.0000 C   0  0
    1.2759    0.1621    0.0000 C   0  0
    2.6621   -0.6448    0.0000 C   0  0
    3.3621    0.5621    0.0000 C   0  0
    1.2759   -0.6414    0.0000 C   0  0
    0.7138    0.7310    0.0000 C   0  0  2  0  0  0
    1.9724   -1.0483    0.0000 N   0  0
    3.3621   -1.0483    0.0000 C   0  0
    4.0586    0.1621    0.0000 C   0  0
   -0.0655    0.5276    0.0000 C   0  0
    0.9207    1.5138    0.0000 C   0  0
    4.0586   -0.6448    0.0000 C   0  0
   -0.4759   -0.1690    0.0000 O   0  0
   -0.6414    1.0966    0.0000 O   0  0
   -1.1724    0.2310    0.0000 C   0  0
   -1.8655   -0.1690    0.0000 C   0  0  2  0  0  0
   -2.5586    0.2310    0.0000 C   0  0  1  0  0  0
   -1.8724   -0.9724    0.0000 O   0  0
   -3.2552   -0.1690    0.0000 C   0  0  1  0  0  0
   -2.5621    1.0345    0.0000 O   0  0
   -3.9517    0.2310    0.0000 C   0  0
   -3.2586   -0.9724    0.0000 O   0  0
   -4.6448   -0.1690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  1  6
  8 12  2  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 17 20  1  1
 19 21  1  0
 19 22  1  6
 21 23  1  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C08468

> <Synonyms>
Acremoauxin A
 2-(3-Indolyl)propanoylmannitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acremoauxin A

> <Canonical_Smiles>
C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12

> <MMDid>
5487

> <Molecular_Formula>
C16H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.136889

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.5690    0.0448    0.0000 C   0  0
    0.1448    0.4552    0.0000 C   0  0
   -0.5690   -0.7793    0.0000 C   0  0
   -1.2931    0.4552    0.0000 C   0  0
    0.8621    0.0379    0.0000 C   0  0
    0.1448    1.2862    0.0000 C   0  0
    0.1379   -1.1966    0.0000 C   0  0
   -1.2862   -1.1828    0.0000 C   0  0
   -1.2931    1.2828    0.0000 C   0  0
   -2.0793    0.2000    0.0000 O   0  0
    0.8552   -0.7897    0.0000 C   0  0
    1.5793    0.4655    0.0000 N   0  3
   -0.5690    1.7035    0.0000 C   0  0
    0.8655    1.7103    0.0000 C   0  0
    0.1276   -2.0207    0.0000 C   0  0
   -1.2931   -2.0035    0.0000 C   0  0
   -2.0793    1.5379    0.0000 O   0  0
   -2.5621    0.8690    0.0000 C   0  0
    2.3000    0.8862    0.0000 O   0  0
    2.3000    0.0483    0.0000 O   0  5
    1.5828    1.2966    0.0000 O   0  0
    0.8586    2.5448    0.0000 O   0  0
   -0.5862   -2.4241    0.0000 C   0  0
    0.8517   -2.4276    0.0000 O   0  0
    1.5690   -2.0035    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  2  0
 12 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  2  0
 15 24  1  0
 24 25  1  0
  7 11  1  0
  9 13  1  0
 16 23  1  0
 17 18  1  0
M  CHG  2  12   1  20  -1
M  END
> <Source_Id>
C08469

> <Synonyms>
Aristolochic acid
 Aristolochic acid I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aristolochic acid

> <Canonical_Smiles>
COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-]

> <MMDid>
5488

> <Molecular_Formula>
C17H11NO7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.053554

$$$$

  SciTegic01210910582D

 44 46  0  0  0  0            999 V2000
   -1.2276   -0.0655    0.0000 C   0  0  2  0  0  0
   -1.6069   -0.0655    0.0000 C   0  0  2  0  0  0
   -0.8724    0.1966    0.0000 O   0  0
   -1.0828   -0.4862    0.0000 C   0  0
   -1.9586    0.1966    0.0000 O   0  0
   -1.7448   -0.4828    0.0000 C   0  0
   -0.5103   -0.0655    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.4862    0.0000 C   0  0
   -2.3172   -0.0655    0.0000 C   0  0  2  0  0  0
   -2.1897   -0.4828    0.0000 C   0  0
   -0.1310    0.1552    0.0000 C   0  0  1  0  0  0
   -2.7000    0.1586    0.0000 C   0  0  2  0  0  0
    0.2517   -0.0655    0.0000 C   0  0
   -0.1310    0.5931    0.0000 O   0  0
   -3.0793   -0.0655    0.0000 C   0  0
   -2.7000    0.5931    0.0000 O   0  0
    0.6276    0.1552    0.0000 C   0  0
   -3.4621    0.1586    0.0000 C   0  0
    1.0103   -0.0655    0.0000 C   0  0
   -3.8448   -0.0655    0.0000 C   0  0
    1.3897    0.1552    0.0000 C   0  0
   -4.2276    0.1586    0.0000 C   0  0
    1.7724   -0.0655    0.0000 C   0  0
   -4.6069   -0.0655    0.0000 C   0  0
    2.1517    0.1552    0.0000 C   0  0
   -4.9862    0.1586    0.0000 C   0  0
    2.5345   -0.0655    0.0000 C   0  0
   -5.3586   -0.0655    0.0000 C   0  0
    2.9172    0.1552    0.0000 C   0  0
   -5.7517    0.1586    0.0000 C   0  0
    3.2966   -0.0655    0.0000 C   0  0
   -6.1138   -0.0655    0.0000 C   0  0
    3.6759    0.1552    0.0000 C   0  0
   -6.5069    0.1586    0.0000 C   0  0
    4.0517   -0.0655    0.0000 C   0  0  2  0  0  0
    4.4379    0.1517    0.0000 C   0  0
    4.1414   -0.5000    0.0000 O   0  0
    4.7655   -0.1483    0.0000 C   0  0  2  0  0  0
    4.5793   -0.5517    0.0000 C   0  0
    5.1966   -0.0621    0.0000 C   0  0
    4.7966   -0.9345    0.0000 O   0  0
    5.3379    0.3586    0.0000 C   0  0
    5.0448    0.6897    0.0000 C   0  0
    5.7690    0.4448    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  9  5  1  6
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  6
 13 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 33  1  6
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  1
 39 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
  7  8  1  0
  9 10  1  0
 38 39  1  0
M  END
> <Source_Id>
C08470

> <Synonyms>
Bullatacinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bullatacinone

> <Canonical_Smiles>
CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@@H]3C[C@@H](CC(=O)C)C(=O)O3

> <MMDid>
5489

> <Molecular_Formula>
C37H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.480855

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.3655    0.3345    0.0000 C   0  0  1  0  0  0
   -0.1069   -0.4586    0.0000 O   0  0
    0.3103    0.8241    0.0000 C   0  0
   -0.8448   -0.3517    0.0000 C   0  0
   -0.8724    1.0000    0.0000 O   0  0
    0.7241   -0.4586    0.0000 C   0  0  2  0  0  0
    0.9862    0.3345    0.0000 C   0  0
   -1.6448   -0.1069    0.0000 C   0  0
   -1.6586    0.7276    0.0000 C   0  0
    1.3138   -0.9241    0.0000 C   0  0
    2.1552   -0.9207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  6
 10 11  1  0
  6  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C08471

> <Synonyms>
Chalcogran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chalcogran

> <Canonical_Smiles>
CC[C@H]1CC[C@@]2(CCCO2)O1

> <MMDid>
5490

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -1.0035    1.0724    0.0000 C   0  0
   -1.0035    1.9000    0.0000 C   0  0
   -0.2897    0.6586    0.0000 N   0  0
   -1.7207    0.6586    0.0000 C   0  0
   -1.7207    2.3172    0.0000 C   0  0
   -0.2897    2.3138    0.0000 C   0  0
   -0.2897   -0.1655    0.0000 C   0  0
   -2.4414    1.0724    0.0000 C   0  0
   -2.4414    1.9000    0.0000 C   0  0
    0.4207    1.8966    0.0000 O   0  0
   -0.2966    3.1414    0.0000 O   0  0
    0.4207   -0.5828    0.0000 C   0  0
   -1.0103   -0.5793    0.0000 O   0  0
   -3.1621    2.3172    0.0000 O   0  0
    0.4207   -1.4069    0.0000 C   0  0
    1.1379   -1.8207    0.0000 C   0  0
    1.1345   -2.6483    0.0000 C   0  0
    1.8586   -1.4103    0.0000 C   0  0
    1.8517   -3.0690    0.0000 C   0  0
    2.5759   -1.8276    0.0000 C   0  0
    2.5724   -2.6586    0.0000 C   0  0
    3.2828   -3.0690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  9 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  8  9  2  0
 20 21  1  0
M  END
> <Source_Id>
C08472

> <Synonyms>
Avenanthramide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avenanthramide A

> <Canonical_Smiles>
OC(=O)c1cc(O)ccc1NC(=O)\C=C\c2ccc(O)cc2

> <MMDid>
5491

> <Molecular_Formula>
C16H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.079374

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    0.9966    0.1241    0.0000 C   0  0  2  0  0  0
    0.2793    0.5345    0.0000 O   0  0
    0.9966   -0.7069    0.0000 C   0  0  1  0  0  0
    1.7069    0.5379    0.0000 O   0  0
   -0.4414    0.1241    0.0000 C   0  0  1  0  0  0
    0.2793   -1.1241    0.0000 C   0  0  2  0  0  0
    1.7069   -1.1241    0.0000 O   0  0
    2.4241    0.1310    0.0000 C   0  0
   -0.4414   -0.7069    0.0000 C   0  0  2  0  0  0
   -1.1552    0.5345    0.0000 C   0  0
    0.2724   -1.9517    0.0000 O   0  0
    3.1414    0.5448    0.0000 C   0  0
    2.4207   -0.6966    0.0000 O   0  0
   -1.1586   -1.1172    0.0000 O   0  0
   -1.8724    0.1276    0.0000 O   0  0
    3.8586    0.1345    0.0000 C   0  0
   -2.5862    0.5379    0.0000 C   0  0
    4.5724    0.5483    0.0000 N   0  3
   -3.3034    0.1310    0.0000 C   0  0
   -2.5931    1.3690    0.0000 O   0  0
    4.5655    1.3759    0.0000 O   0  0
    5.2862    0.1379    0.0000 O   0  5
   -4.0207    0.5448    0.0000 C   0  0
   -4.7379    0.1345    0.0000 N   0  3
   -4.7414   -0.6931    0.0000 O   0  0
   -5.4586    0.5483    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  9  1  0
M  CHG  4  18   1  22  -1  24   1  26  -1
M  END
> <Source_Id>
C08473

> <Synonyms>
Cibarian
 beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cibarian

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC[N+](=O)[O-])O[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1O

> <MMDid>
5492

> <Molecular_Formula>
C12H18N2O12

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.085978

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
    0.9966   -0.3862    0.0000 C   0  0  2  0  0  0
    0.2793   -0.8034    0.0000 C   0  0  2  0  0  0
    0.9966    0.4414    0.0000 C   0  0  2  0  0  0
    1.7069   -0.8000    0.0000 O   0  0
   -0.4414   -0.3862    0.0000 C   0  0  1  0  0  0
    0.2724   -1.6345    0.0000 O   0  0
    0.2793    0.8552    0.0000 O   0  0
    1.7069    0.8586    0.0000 O   0  0
    2.4241   -0.3828    0.0000 C   0  0
   -0.4414    0.4414    0.0000 C   0  0  2  0  0  0
   -1.1586   -0.8000    0.0000 O   0  0
    3.1414   -0.7966    0.0000 C   0  0
    2.4207    0.4448    0.0000 O   0  0
   -1.1552    0.8552    0.0000 C   0  0
    3.8586   -0.3793    0.0000 C   0  0
   -1.8724    0.4448    0.0000 O   0  0
    4.5724   -0.7897    0.0000 N   0  3
   -2.5862    0.8586    0.0000 C   0  0
    4.5655   -1.6207    0.0000 O   0  0
    5.2862   -0.3759    0.0000 O   0  5
   -3.3034    0.4517    0.0000 C   0  0
   -2.5931    1.6897    0.0000 O   0  0
   -4.0207    0.8621    0.0000 C   0  0
   -4.7379    0.4552    0.0000 N   0  3
   -4.7414   -0.3759    0.0000 O   0  0
   -5.4586    0.8655    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  1
 12 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  7 10  1  0
M  CHG  4  17   1  20  -1  24   1  26  -1
M  END
> <Source_Id>
C08474

> <Synonyms>
Coronarian
 alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coronarian

> <Canonical_Smiles>
O[C@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1OC(=O)CC[N+](=O)[O-]

> <MMDid>
5493

> <Molecular_Formula>
C12H18N2O12

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.085978

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    0.1379   -0.3379    0.0000 C   0  0  1  0  0  0
    0.8552    0.0793    0.0000 C   0  0
   -0.5793    0.0793    0.0000 N   0  0
    0.1310   -1.1586    0.0000 C   0  0
    0.8552   -0.7448    0.0000 C   0  0
    0.8552    0.9069    0.0000 C   0  0
    1.6448   -0.1759    0.0000 N   0  0
   -0.5759    0.9069    0.0000 C   0  0  1  0  0  0
   -0.5862   -1.5690    0.0000 C   0  0
    0.8517   -1.5724    0.0000 O   0  0
    1.6828   -0.7414    0.0000 O   0  0
    0.1414    1.3172    0.0000 C   0  0
    1.6414    1.1621    0.0000 N   0  0
    2.1310    0.4931    0.0000 C   0  0
   -1.2897    1.3310    0.0000 C   0  0
   -1.2966   -1.1586    0.0000 C   0  0
   -2.0069    0.9241    0.0000 O   0  0
   -1.2793    2.1586    0.0000 O   0  0
   -2.0138   -1.5690    0.0000 O   0  0
   -1.3000   -0.3276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  6
  9 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
  8 12  1  0
 13 14  2  0
M  END
> <Source_Id>
C08475

> <Synonyms>
Cucumopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cucumopine

> <Canonical_Smiles>
OC(=O)CC[C@@]1(N[C@@H](Cc2nc[nH]c12)C(=O)O)C(=O)O

> <MMDid>
5494

> <Molecular_Formula>
C11H13N3O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.080437

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.7172   -0.0966    0.0000 C   0  0
    0.0000   -0.5103    0.0000 O   0  0
   -0.7172    0.7310    0.0000 C   0  0
   -1.4379   -0.5103    0.0000 C   0  0
    0.7172   -0.0966    0.0000 C   0  0
    0.0000    1.1483    0.0000 C   0  0
   -2.1552   -0.0966    0.0000 O   0  0
   -1.4379   -1.3379    0.0000 O   0  0
    0.7172    0.7310    0.0000 C   0  0
    1.4379   -0.5103    0.0000 C   0  0
    0.0034    1.9793    0.0000 O   0  0
    2.1552   -0.0966    0.0000 O   0  0
    1.4379   -1.3379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 10 13  2  0
  6  9  1  0
M  END
> <Source_Id>
C08476

> <Synonyms>
Chelidonic acid
 4-Oxo-4H-pyran-2,6-dicarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chelidonic acid

> <Canonical_Smiles>
OC(=O)C1=CC(=O)C=C(O1)C(=O)O

> <MMDid>
5495

> <Molecular_Formula>
C7H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.00079

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.8793   -0.0414    0.0000 C   0  0
   -0.8759    0.7897    0.0000 C   0  0
   -0.1621   -0.4586    0.0000 N   0  0
   -1.5897   -0.4586    0.0000 C   0  0
   -0.1552    1.1966    0.0000 C   0  0
   -1.5897    1.2000    0.0000 C   0  0
    0.5586   -0.0448    0.0000 C   0  0
   -2.3069   -0.0414    0.0000 C   0  0
    0.5621    0.7828    0.0000 O   0  0
   -0.1621    2.0310    0.0000 O   0  0
   -2.3069    0.7897    0.0000 C   0  0
    1.2724   -0.4655    0.0000 C   0  0
   -3.0276   -0.4517    0.0000 O   0  0
    1.2690   -1.2931    0.0000 C   0  0
    1.9931   -0.0517    0.0000 C   0  0
    1.9862   -1.7103    0.0000 C   0  0
    2.7103   -0.4724    0.0000 C   0  0
    2.7069   -1.3000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7  9  1  0
  8 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C08477

> <Synonyms>
Dianthalexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dianthalexin

> <Canonical_Smiles>
Oc1ccc2C(=O)OC(=Nc2c1)c3ccccc3

> <MMDid>
5496

> <Molecular_Formula>
C14H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.058244

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.3793    0.6103    0.0000 C   0  0
    0.3897    1.4310    0.0000 C   0  0
   -0.3379    0.2034    0.0000 N   0  0
    1.0897    0.1828    0.0000 C   0  0
    1.1103    1.8379    0.0000 C   0  0
   -0.3207    1.8483    0.0000 C   0  0
   -0.3483   -0.6207    0.0000 C   0  0
    1.8138    0.5897    0.0000 C   0  0
    1.8241    1.4172    0.0000 C   0  0
   -1.0414    1.4448    0.0000 O   0  0
   -0.3103    2.6759    0.0000 O   0  0
   -1.0724   -1.0276    0.0000 C   0  0
    0.3621   -1.0379    0.0000 C   0  0
    2.5241    0.1552    0.0000 O   0  0
   -1.0793   -1.8552    0.0000 C   0  0
   -1.7793   -0.6103    0.0000 C   0  0
    0.3552   -1.8690    0.0000 C   0  0
   -0.3655   -2.2793    0.0000 C   0  0
   -2.5000   -1.0138    0.0000 O   0  0
   -1.7690    0.2172    0.0000 O   0  0
    1.0655   -2.3034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
  8  9  2  0
 17 18  2  0
M  END
> <Source_Id>
C08478

> <Synonyms>
Dianthramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dianthramine

> <Canonical_Smiles>
OC(=O)c1ccc(O)cc1Nc2cc(O)ccc2C(=O)O

> <MMDid>
5497

> <Molecular_Formula>
C14H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.058639

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.3862   -0.3862    0.0000 C   0  0
   -0.3793    0.4414    0.0000 C   0  0
    0.3276   -0.8069    0.0000 N   0  0
   -1.1069   -0.7931    0.0000 C   0  0
    0.3345    0.8517    0.0000 C   0  0
   -1.0897    0.8586    0.0000 C   0  0
    1.0483   -0.3931    0.0000 C   0  0
   -1.8172   -0.3690    0.0000 C   0  0
    1.0517    0.4379    0.0000 C   0  0
    0.3414    1.6793    0.0000 O   0  0
   -1.8103    0.4552    0.0000 C   0  0
    1.7621   -0.8103    0.0000 C   0  0
   -2.5241    0.8655    0.0000 O   0  0
    2.4793   -0.3931    0.0000 O   0  0
    1.7690   -1.6379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
  7  9  2  0
  8 11  1  0
M  END
> <Source_Id>
C08480

> <Synonyms>
6-Hydroxykynurenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxykynurenic acid

> <Canonical_Smiles>
OC(=O)C1=CC(=O)c2cc(O)ccc2N1

> <MMDid>
5498

> <Molecular_Formula>
C10H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.037509

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -2.1931   -0.6483    0.0000 C   0  0
   -0.8414   -0.6517    0.0000 C   0  0
   -2.1931   -1.4310    0.0000 C   0  0
   -2.8759   -0.2517    0.0000 C   0  0
   -0.1586   -0.2552    0.0000 O   0  0
   -0.8414   -1.4345    0.0000 C   0  0
   -1.5241   -1.8276    0.0000 N   0  0
   -2.8759   -1.8207    0.0000 C   0  0
   -3.5552   -0.6483    0.0000 C   0  0
    0.8828    0.3759    0.0000 C   0  0  2  0  0  0
   -3.5552   -1.4310    0.0000 C   0  0
    1.5621   -0.0172    0.0000 O   0  0
    0.8828    1.1586    0.0000 C   0  0  1  0  0  0
    2.2448    0.3759    0.0000 C   0  0  1  0  0  0
    1.5621    1.5586    0.0000 C   0  0  2  0  0  0
    0.2069    1.5552    0.0000 O   0  0
    2.2448    1.1621    0.0000 C   0  0  2  0  0  0
    2.9276   -0.0138    0.0000 C   0  0
    1.5690    2.3379    0.0000 O   0  0
    2.9310    1.5483    0.0000 O   0  0
    3.6069    0.3793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
 10  5  1  1
  8 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
  6  7  1  0
  9 11  1  0
 15 17  1  0
M  END
> <Source_Id>
C08481

> <Synonyms>
Indican
 Indican, plant

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indican

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5499

> <Molecular_Formula>
C14H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.105589

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    5.9763   -6.6401    0.0000 C   0  0  1  0  0  0
    5.9728   -7.4608    0.0000 C   0  0  2  0  0  0
    5.1970   -6.3918    0.0000 C   0  0  2  0  0  0
    6.8073   -5.9056    0.0000 C   0  0
    5.2073   -7.7125    0.0000 C   0  0
    6.6797   -7.8642    0.0000 C   0  0
    4.7211   -7.0573    0.0000 C   0  0
    4.9315   -5.5953    0.0000 O   0  0
    7.5108   -6.3194    0.0000 C   0  0
    7.3832   -7.4608    0.0000 C   0  0
    8.3177   -6.3194    0.0000 C   0  0
    8.0866   -7.8642    0.0000 O   0  0
    9.0177   -5.9056    0.0000 C   0  0
    9.7142   -6.3091    0.0000 C   0  0
    7.3792   -6.7500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  6 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  5  7  1  0
 10 15  2  0
M  END
> <Source_Id>
C08482

> <Synonyms>
Cucurbic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cucurbic acid

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)O

> <MMDid>
5500

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.6207    0.3724    0.0000 C   0  0
    0.0138    0.8586    0.0000 C   0  0
    0.8241   -0.4793    0.0000 C   0  0  2  0  0  0
    1.2724    0.8000    0.0000 C   0  0
   -0.8793    0.8586    0.0000 C   0  0
    0.2862    1.5862    0.0000 C   0  0
    0.4172   -1.1724    0.0000 C   0  0  1  0  0  0
    1.5241   -0.0793    0.0000 C   0  0
    1.0690    1.5552    0.0000 O   0  0
    2.0276    0.5172    0.0000 O   0  0
   -1.5345    0.3759    0.0000 C   0  0
   -0.1552    2.2586    0.0000 O   0  0
   -0.4759   -1.5759    0.0000 C   0  0
    0.9586   -1.7655    0.0000 O   0  0
    2.2207   -0.4793    0.0000 C   0  0
   -1.7379   -0.4793    0.0000 C   0  0  2  0  0  0
   -2.2310    0.7759    0.0000 C   0  0
   -1.2448   -1.2517    0.0000 C   0  0
   -0.4345   -2.4690    0.0000 O   0  0
    2.9138   -0.0793    0.0000 C   0  0
   -2.5345   -0.5034    0.0000 O   0  0
   -2.9241    0.3759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  6
  8 15  1  0
 11 16  1  0
 11 17  2  0
 13 18  1  0
 13 19  2  0
 15 20  1  0
 16 21  1  6
 17 22  1  0
  6  9  1  0
 16 18  1  0
M  END
> <Source_Id>
C08483

> <Synonyms>
14-Dihydroxycornestin
 Cornexistin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14-Dihydroxycornestin

> <Canonical_Smiles>
CCC[C@H]1[C@H](O)C(=O)C[C@H](O)\C(=C/C)\CC2=C1C(=O)OC2=O

> <MMDid>
5501

> <Molecular_Formula>
C16H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.12599

$$$$

  SciTegic01210910582D

 38 39  0  0  0  0            999 V2000
   -0.2034    0.0345    0.0000 C   0  0
   -0.6241    0.0345    0.0000 C   0  0
   -0.4138    0.4034    0.0000 O   0  0
    0.2517    0.0310    0.0000 C   0  0
   -0.9862   -0.1759    0.0000 C   0  0
    0.6172    0.2414    0.0000 C   0  0
   -1.3931   -0.1793    0.0000 C   0  0
    0.9828    0.0310    0.0000 C   0  0
   -1.7586    0.0310    0.0000 C   0  0
    1.3483    0.2414    0.0000 C   0  0
   -2.1828    0.0310    0.0000 C   0  0
    1.7138    0.0310    0.0000 C   0  0
   -2.5483   -0.1793    0.0000 C   0  0
    2.0759    0.2414    0.0000 C   0  0
   -2.9103    0.0310    0.0000 C   0  0
    2.4414    0.0310    0.0000 C   0  0
   -3.2759   -0.1793    0.0000 C   0  0
    2.8069    0.2414    0.0000 C   0  0
   -3.6414    0.0310    0.0000 C   0  0
    3.1724    0.0310    0.0000 C   0  0
   -4.0069   -0.1793    0.0000 C   0  0
    3.5379    0.2414    0.0000 C   0  0
   -4.3724    0.0310    0.0000 C   0  0
    3.9000    0.0310    0.0000 C   0  0
   -4.7345   -0.1793    0.0000 C   0  0
    4.2655    0.2414    0.0000 C   0  0
   -5.1000    0.0310    0.0000 C   0  0
    4.6310    0.0310    0.0000 C   0  0
   -5.4655   -0.1793    0.0000 C   0  0
    4.9724    0.2793    0.0000 C   0  0
    4.7621   -0.3690    0.0000 C   0  0
   -5.8310    0.0310    0.0000 C   0  0
    5.3138    0.0310    0.0000 C   0  0  3  0  0  0
    5.1828   -0.3690    0.0000 O   0  0
    4.5138   -0.7103    0.0000 O   0  0
   -6.1931   -0.1793    0.0000 C   0  0
    5.7138    0.1621    0.0000 C   0  0
   -6.5621    0.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  1  4
 36 38  1  0
  2  3  1  0
 33 34  1  0
M  END
> <Source_Id>
C08484

> <Synonyms>
Epoxymurin-A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epoxymurin-A

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC2=CC(C)OC2=O

> <MMDid>
5502

> <Molecular_Formula>
C35H62O3

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.469895

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -2.0931   -0.8931    0.0000 C   0  0
   -2.0793   -0.0690    0.0000 C   0  0
   -1.3828   -1.3138    0.0000 C   0  0
   -2.8103   -1.3035    0.0000 C   0  0
   -1.3621    0.3345    0.0000 O   0  0
   -2.7966    0.3552    0.0000 C   0  0
   -0.6655   -0.9138    0.0000 C   0  0
   -1.3966   -2.1448    0.0000 O   0  0
   -3.5241   -0.8862    0.0000 C   0  0
   -0.6517   -0.0897    0.0000 C   0  0
   -3.5172   -0.0552    0.0000 C   0  0
    0.0724    0.3138    0.0000 C   0  0
    0.7793   -0.1103    0.0000 C   0  0
    1.5035    0.2966    0.0000 C   0  0
    2.2138   -0.1310    0.0000 C   0  0
    1.5138    1.1241    0.0000 C   0  0
    2.9379    0.2759    0.0000 C   0  0
    2.2379    1.5276    0.0000 C   0  0
    2.9517    1.1035    0.0000 C   0  0
    3.6759    1.5069    0.0000 O   0  0
    4.3897    1.0828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
  7 10  2  0
  9 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C08485

> <Synonyms>
2-(4-Methoxyphenethyl)chromone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Methoxyphenethyl)chromone

> <Canonical_Smiles>
COc1ccc(CCC2=CC(=O)c3ccccc3O2)cc1

> <MMDid>
5503

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -1.3103   -0.2724    0.0000 C   0  0
   -0.5931    0.1448    0.0000 C   0  0
   -2.0276    0.1448    0.0000 C   0  0
    0.1276   -0.2724    0.0000 C   0  0
   -2.7483   -0.2724    0.0000 O   0  0
   -2.0276    0.9724    0.0000 O   0  0
    0.9000   -0.2621    0.0000 C   0  0
   -3.4655    0.1448    0.0000 C   0  0
    1.6241    0.1552    0.0000 C   0  0
   -4.1828   -0.2724    0.0000 C   0  0
    2.3414   -0.2621    0.0000 C   0  0
    3.0655    0.1552    0.0000 C   0  0
    3.7897   -0.2621    0.0000 C   0  0
    4.5103    0.1552    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C08486

> <Synonyms>
Ethyl(E,Z)-decadienoate
 2,4-Decadienoic acid, ethyl ester, (2E,4Z)-
 Ethyl trans-2,cis-4-decadienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl(E,Z)-decadienoate

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(=O)OCC

> <MMDid>
5504

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -0.0793    0.2310    0.0000 C   0  0
    0.6345   -0.1828    0.0000 C   0  0
   -0.7966   -0.1828    0.0000 O   0  0
   -0.0793    1.0586    0.0000 O   0  0
    1.3552    0.2310    0.0000 C   0  0
    0.6345   -1.0103    0.0000 C   0  0
   -1.5103    0.2276    0.0000 C   0  0
    2.0724   -0.1828    0.0000 C   0  0
   -2.2276   -0.1828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C08487

> <Synonyms>
Ethyl 2-methylbut-2-enoate
 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-
 Ethyl tiglate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl 2-methylbut-2-enoate

> <Canonical_Smiles>
CCOC(=O)\C(=C\C)\C

> <MMDid>
5505

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

 41 41  0  0  0  0            999 V2000
    4.5345   -0.0345    0.0000 C   0  0
    4.8759    0.2138    0.0000 C   0  0
    4.6655   -0.4379    0.0000 C   0  0
    4.1655    0.1759    0.0000 C   0  0
    5.2207   -0.0345    0.0000 C   0  0  3  0  0  0
    5.0897   -0.4379    0.0000 O   0  0
    4.4172   -0.7793    0.0000 O   0  0
    3.8000   -0.0345    0.0000 C   0  0  3  0  0  0
    5.6241    0.0966    0.0000 C   0  0
    3.4310    0.1759    0.0000 C   0  0
    3.8000   -0.4586    0.0000 O   0  0
    3.0655   -0.0345    0.0000 C   0  0
    2.7000    0.1759    0.0000 C   0  0
    2.3310   -0.0345    0.0000 C   0  0
    1.9655    0.1759    0.0000 C   0  0
    1.5966   -0.0345    0.0000 C   0  0  2  0  0  0
    1.2310    0.1759    0.0000 C   0  0
    1.5966   -0.4586    0.0000 O   0  0
    0.8655   -0.0345    0.0000 C   0  0
    0.4966    0.1759    0.0000 C   0  0
    0.0345    0.1828    0.0000 C   0  0
   -0.3310   -0.0310    0.0000 C   0  0
   -0.6966    0.1828    0.0000 C   0  0
   -1.0655   -0.0310    0.0000 C   0  0  3  0  0  0
   -1.4310    0.1828    0.0000 C   0  0  3  0  0  0
   -1.0655   -0.4552    0.0000 O   0  0
   -1.8000   -0.0310    0.0000 C   0  0
   -1.4310    0.6034    0.0000 O   0  0
   -2.1655    0.1828    0.0000 C   0  0
   -2.5310   -0.0310    0.0000 C   0  0
   -2.9828   -0.0345    0.0000 C   0  0
   -3.3483    0.1793    0.0000 C   0  0
   -3.7172   -0.0345    0.0000 C   0  0
   -4.0828    0.1793    0.0000 C   0  0
   -4.4517   -0.0345    0.0000 C   0  0
   -4.8172    0.1793    0.0000 C   0  0
   -5.1828   -0.0345    0.0000 C   0  0
   -5.5517    0.1793    0.0000 C   0  0
   -5.9172   -0.0345    0.0000 C   0  0
   -6.2862    0.1793    0.0000 C   0  0
   -6.6517   -0.0345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  4
  8 10  1  0
  8 11  1  4
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  4
 25 27  1  0
 25 28  1  4
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  5  6  1  0
M  END
> <Source_Id>
C08488

> <Synonyms>
Giganin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Giganin

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCC(O)C(O)CC\C=C/CC[C@H](O)CCCCCC(O)CC1=CC(C)OC1=O

> <MMDid>
5506

> <Molecular_Formula>
C35H62O6

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.45464

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -1.3448    0.1310    0.0000 C   0  0
   -0.6241   -0.2828    0.0000 O   0  0
   -2.0586   -0.2828    0.0000 C   0  0
   -1.3448    0.9621    0.0000 O   0  0
    0.0862    0.1345    0.0000 C   0  0
   -2.7793    0.1310    0.0000 C   0  0
    0.8000   -0.2724    0.0000 C   0  0
   -3.4966   -0.2828    0.0000 C   0  0
    1.5103    0.1414    0.0000 C   0  0
    2.3379    0.1414    0.0000 C   0  0
    3.0483   -0.2655    0.0000 C   0  0
    3.8724   -0.2655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
M  END
> <Source_Id>
C08489

> <Synonyms>
(Z)-3,5-Hexadienyl butyrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-3,5-Hexadienyl butyrate

> <Canonical_Smiles>
CCCC(=O)OCC\C=C/C=C

> <MMDid>
5507

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.6241    0.0966    0.0000 C   0  0
   -0.7172   -0.7241    0.0000 C   0  0
   -1.3828    0.4379    0.0000 C   0  0
    0.0931    0.5103    0.0000 C   0  0
   -1.5276   -0.8966    0.0000 C   0  0
   -0.1000   -1.2828    0.0000 C   0  0
   -1.9414   -0.1793    0.0000 C   0  0
   -1.5586    1.2517    0.0000 O   0  0
    0.8103    0.0966    0.0000 C   0  0
    1.5966    0.0897    0.0000 C   0  0
    2.3172    0.5069    0.0000 C   0  0
    3.0345    0.0897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C08490
LMFA02020009

> <Synonyms>
Jasmone
 cis-Jasmone
LMFA02020009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Jasmone

> <Canonical_Smiles>
CC\C=C/CC1=C(C)CCC1=O

> <MMDid>
5508

> <Molecular_Formula>
C11H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.120115

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    9.4805   -7.1818    0.0000 C   0  0  2  0  0  0
    9.4770   -8.0025    0.0000 C   0  0  2  0  0  0
    8.7012   -6.9335    0.0000 C   0  0
   10.3115   -6.4473    0.0000 C   0  0
    8.7115   -8.2542    0.0000 C   0  0
   10.1839   -8.4059    0.0000 C   0  0
    8.2253   -7.5990    0.0000 C   0  0
    8.4357   -6.1370    0.0000 O   0  0
   11.0150   -6.8611    0.0000 C   0  0
   10.8874   -8.0025    0.0000 C   0  0
   11.8219   -6.8611    0.0000 C   0  0
   11.5908   -8.4059    0.0000 O   0  0
   12.5219   -6.4473    0.0000 C   0  0
   13.2184   -6.8508    0.0000 C   0  0
   10.8833   -7.2917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  5  7  1  0
 10 15  2  0
M  END
> <Source_Id>
C08491
LMFA02020001

> <Synonyms>
(-)-Jasmonic acid
 Jasmonic acid
 {(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid
 Jasmonate
LMFA02020001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Jasmonic acid

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@@H](CC(=O)O)CCC1=O

> <MMDid>
5509

> <Molecular_Formula>
C12H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.125595

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0483    0.1759    0.0000 C   0  0
   -0.7793    0.1759    0.0000 C   0  0
    0.7621   -0.2345    0.0000 C   0  0
   -1.4931   -0.2345    0.0000 C   0  0
    1.4793    0.1759    0.0000 C   0  0
   -2.2103    0.1759    0.0000 C   0  0
    2.1931   -0.2345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C08492
LMFA05000059

> <Synonyms>
Leaf alcohol
 3-Hexen-1-ol
 3-Hexenol
 (3Z)-3-Hexen-1-ol
 cis-3-Hexen-1-ol
LMFA05000059

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Leaf alcohol

> <Canonical_Smiles>
CC\C=C/CCO

> <MMDid>
5510

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.0828   -0.1034    0.0000 C   0  0
   -0.0655    0.7241    0.0000 C   0  0
    0.7000   -0.3759    0.0000 C   0  0
   -0.8034   -0.5000    0.0000 C   0  0
    0.7276    0.9621    0.0000 N   0  0
   -0.7759    1.1517    0.0000 C   0  0
    1.2000    0.2862    0.0000 C   0  0
    0.7000   -1.2000    0.0000 C   0  0
   -1.5138   -0.0759    0.0000 C   0  0
   -1.5000    0.7517    0.0000 C   0  0
    1.4138   -1.6172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C08493
INDOLE-3-CARBOXALDEHYDE

> <Synonyms>
Indole-3-carboxaldehyde
 Indole-3-carbaldehyde
indole-3-carboxaldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indole-3-carboxaldehyde

> <Canonical_Smiles>
O=Cc1c[nH]c2ccccc12

> <MMDid>
5511

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -2.2448    0.4310    0.0000 C   0  0
   -0.8621    0.4276    0.0000 C   0  0
   -2.2483   -0.3690    0.0000 C   0  0
   -2.9483    0.8379    0.0000 C   0  0
   -0.2897    0.9966    0.0000 O   0  0
   -0.8655   -0.3724    0.0000 C   0  0
   -1.5621   -0.7793    0.0000 N   0  0
   -2.9483   -0.7724    0.0000 C   0  0
   -3.6414    0.4345    0.0000 C   0  0
    0.4862    0.7897    0.0000 C   0  0
   -3.6414   -0.3690    0.0000 C   0  0
    0.8862    0.0966    0.0000 C   0  0
    1.0552    1.3586    0.0000 O   0  0
    1.5448    0.5724    0.0000 O   0  0
    1.1414   -0.6655    0.0000 C   0  0  2  0  0  0
    2.1966    0.0966    0.0000 C   0  0  1  0  0  0
    1.9448   -0.6655    0.0000 C   0  0  1  0  0  0
    0.7448   -1.3621    0.0000 O   0  0
    2.8931   -0.3034    0.0000 C   0  0
    2.4069    0.8759    0.0000 O   0  0
    2.3552   -1.3621    0.0000 O   0  0
    3.5931    0.1000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  6
 16 20  1  1
 17 21  1  1
 19 22  1  0
  6  7  1  0
  9 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C08494

> <Synonyms>
Isotan B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isotan B

> <Canonical_Smiles>
OC[C@@]1(O)OC([C@@H](O)[C@@H]1O)C(=O)Oc2c[nH]c3ccccc23

> <MMDid>
5512

> <Molecular_Formula>
C14H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.084854

$$$$

  SciTegic01210910582D

 33 33  0  0  0  0            999 V2000
    0.4621    0.7586    0.0000 C   0  0  1  0  0  0
    0.4621   -0.0724    0.0000 C   0  0  1  0  0  0
   -0.2552    1.1690    0.0000 O   0  0
    1.1724    1.1724    0.0000 O   0  0
   -0.2552   -0.4897    0.0000 C   0  0  2  0  0  0
    1.1724   -0.4897    0.0000 O   0  0
   -0.9759    0.7586    0.0000 C   0  0  1  0  0  0
    1.8897    0.7655    0.0000 C   0  0
   -0.9759   -0.0724    0.0000 C   0  0  1  0  0  0
   -0.2621   -1.3172    0.0000 O   0  0
    1.1690   -1.3069    0.0000 C   0  0
   -1.6897    1.1690    0.0000 C   0  0
    2.6069    1.1793    0.0000 C   0  0
    1.8862   -0.0621    0.0000 O   0  0
   -1.6931   -0.4828    0.0000 O   0  0
    1.8828   -1.7172    0.0000 C   0  0
    0.4552   -1.7138    0.0000 O   0  0
   -2.4069    0.7621    0.0000 O   0  0
    3.3241    0.7690    0.0000 C   0  0
    1.8828   -2.5379    0.0000 C   0  0
   -3.1207    1.1724    0.0000 C   0  0
    4.0379    1.1828    0.0000 N   0  3
    2.5966   -2.9517    0.0000 N   0  3
   -3.8379    0.7655    0.0000 C   0  0
   -3.1276    2.0035    0.0000 O   0  0
    4.0310    2.0103    0.0000 O   0  0
    4.7517    0.7724    0.0000 O   0  5
    3.3069   -2.5345    0.0000 O   0  0
    2.5897   -3.7759    0.0000 O   0  5
   -4.5552    1.1793    0.0000 C   0  0
   -5.2724    0.7690    0.0000 N   0  3
   -5.2759   -0.0586    0.0000 O   0  0
   -5.9931    1.1828    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
  8 14  2  0
  9 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7  9  1  0
M  CHG  6  22   1  23   1  27  -1  29  -1  31   1  33  -1
M  END
> <Source_Id>
C08495

> <Synonyms>
Karakin
 beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Karakin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])O[C@@H]1COC(=O)CC[N+](=O)[O-]

> <MMDid>
5513

> <Molecular_Formula>
C15H21N3O15

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.097272

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   -0.1517   -0.8690    0.0000 C   0  0
   -0.1483   -0.0448    0.0000 C   0  0
   -0.8690   -1.2793    0.0000 N   0  0
    0.5655   -1.2862    0.0000 C   0  0
    0.5690    0.3621    0.0000 N   0  0
   -1.5828   -0.8655    0.0000 C   0  0
    1.2759   -0.8724    0.0000 O   0  0
    0.5690   -2.1172    0.0000 O   0  0
    0.5621    1.1931    0.0000 C   0  0  1  0  0  0
   -2.2931   -1.2759    0.0000 C   0  0
    1.2759    1.6103    0.0000 C   0  0
   -0.1552    1.6103    0.0000 C   0  0
   -3.0069   -0.8621    0.0000 N   0  0
   -2.3000   -2.1000    0.0000 O   0  0
    1.9931    1.1897    0.0000 C   0  0
   -0.8690    1.1966    0.0000 O   0  0
   -0.1448    2.4379    0.0000 O   0  0
    2.7103    1.6069    0.0000 O   0  0
    1.9966    0.3586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  9  5  1  6
  6 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  2  0
 15 18  1  0
 15 19  2  0
M  END
> <Source_Id>
C08496

> <Synonyms>
Lycomarasmine B
 Lycomarasmine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycomarasmine B

> <Canonical_Smiles>
NC(=O)CNC(CN[C@@H](CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
5514

> <Molecular_Formula>
C9H15N3O7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.091002

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    0.0000    0.2345    0.0000 C   0  0
   -0.7172   -0.1793    0.0000 C   0  0
    0.7172   -0.1724    0.0000 C   0  0
   -1.4345    0.2310    0.0000 C   0  0
    1.4345    0.2379    0.0000 C   0  0
   -2.1517   -0.1828    0.0000 C   0  0
    2.1483   -0.1690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C08497
LMFA06000002

> <Synonyms>
Leaf aldehyde
 2-Hexenal, (2E)-
LMFA06000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Leaf aldehyde

> <Canonical_Smiles>
CCC\C=C\C=O

> <MMDid>
5515

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.4345   -0.0862    0.0000 C   0  0  1  0  0  0
   -0.2172    0.3897    0.0000 O   0  0
    0.1828   -0.8483    0.0000 C   0  0
    1.1310    0.3172    0.0000 C   0  0  2  0  0  0
   -0.8724   -0.0862    0.0000 C   0  0  1  0  0  0
   -0.6207   -0.8483    0.0000 C   0  0
    1.8241   -0.0862    0.0000 C   0  0
    1.1310    1.1241    0.0000 C   0  0
   -1.6103    0.4483    0.0000 C   0  0
   -1.5276   -0.6483    0.0000 C   0  0
    2.5241    0.3172    0.0000 O   0  0
   -2.3793    0.0069    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  1
  5 10  1  6
  7 11  2  0
  9 12  2  0
  5  6  1  0
M  END
> <Source_Id>
C08498

> <Synonyms>
Lilac aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lilac aldehyde

> <Canonical_Smiles>
C[C@@H](C=O)[C@@H]1CC[C@](C)(O1)C=C

> <MMDid>
5516

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -0.3241    0.2448    0.0000 C   0  0
    0.3931   -0.1690    0.0000 C   0  0
   -1.0379   -0.1690    0.0000 C   0  0
    1.1069    0.2448    0.0000 C   0  0
   -1.8655   -0.1621    0.0000 C   0  0
    1.8207   -0.1690    0.0000 C   0  0
   -2.5793    0.2517    0.0000 C   0  0
    2.5345    0.2448    0.0000 C   0  0
   -3.2897   -0.1621    0.0000 C   0  0
    3.2483   -0.1690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C08499

> <Synonyms>
Nona-2,6-dienal
 2,6-Nonadienal, (2E,6Z)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nona-2,6-dienal

> <Canonical_Smiles>
CC\C=C/CC\C=C\C=O

> <MMDid>
5517

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.4759   -0.0345    0.0000 C   0  0  2  0  0  0
    1.1483    0.4483    0.0000 O   0  0
    0.7345   -0.8241    0.0000 C   0  0
   -0.2379    0.3759    0.0000 C   0  0
    1.8172   -0.0379    0.0000 C   0  0
    1.5586   -0.8241    0.0000 C   0  0
   -0.9517   -0.0345    0.0000 C   0  0
    2.6000    0.2138    0.0000 O   0  0
   -1.6655    0.3759    0.0000 C   0  0
   -2.3828   -0.0345    0.0000 C   0  0
   -3.0966    0.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  5  6  1  0
M  END
> <Source_Id>
C08501

> <Synonyms>
gamma-Nonalactone
 Dihydro-5-pentyl-2(3H)-furanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Nonalactone

> <Canonical_Smiles>
CCCCC[C@H]1CCC(=O)O1

> <MMDid>
5518

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    0.0000    0.6241    0.0000 O   0  0
   -0.7172    0.2069    0.0000 C   0  0  2  0  0  0
    0.7172    0.2069    0.0000 C   0  0
   -0.7172   -0.6241    0.0000 C   0  0
   -1.4379    0.6241    0.0000 C   0  0
    0.7172   -0.6241    0.0000 C   0  0
    1.4379    0.6241    0.0000 O   0  0
    0.0000   -1.0345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  8  2  0
M  END
> <Source_Id>
C08502

> <Synonyms>
Parasorbic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Parasorbic acid

> <Canonical_Smiles>
C[C@H]1CC=CC(=O)O1

> <MMDid>
5519

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -1.7897   -0.3034    0.0000 C   0  0  3  0  0  0
   -1.0828    0.1103    0.0000 O   0  0
   -2.5103    0.1103    0.0000 C   0  0  3  0  0  0
   -1.7897   -1.1345    0.0000 C   0  0
   -0.3655   -0.3069    0.0000 C   0  0
   -2.5103    0.9414    0.0000 C   0  0  3  0  0  0
   -3.2276   -0.3069    0.0000 O   0  0
   -2.5069   -1.5483    0.0000 C   0  0
    0.3552    0.1069    0.0000 C   0  0  3  0  0  0
   -0.3690   -1.1379    0.0000 O   0  0
   -1.7897    1.3517    0.0000 C   0  0
   -3.2276    1.3552    0.0000 O   0  0
   -2.5035   -2.3793    0.0000 C   0  0
    1.0724   -0.3138    0.0000 O   0  0
    0.3586    0.9345    0.0000 C   0  0
   -1.0793    0.9414    0.0000 C   0  0
    1.7931    0.1000    0.0000 C   0  0
   -0.3586    1.3517    0.0000 C   0  0
    2.5103   -0.3207    0.0000 C   0  0
    1.7966    0.9276    0.0000 O   0  0
    3.2310    0.0931    0.0000 C   0  0
    3.9414   -0.3276    0.0000 C   0  0
    4.6621    0.0862    0.0000 C   0  0
    5.3793   -0.3310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  1  0
  3  6  1  0
  3  7  1  4
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  4
  8 13  1  0
  9 14  1  4
  9 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 16 18  1  0
M  END
> <Source_Id>
C08503

> <Synonyms>
Pinolidoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinolidoxin

> <Canonical_Smiles>
CCCC1OC(=O)C(CC\C=C\C(O)C1O)OC(=O)\C=C\C=C\C

> <MMDid>
5520

> <Molecular_Formula>
C18H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.17294

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   -0.0552    0.7000    0.0000 C   0  0  1  0  0  0
    0.6552    1.1138    0.0000 O   0  0
   -0.0552   -0.1276    0.0000 C   0  0  2  0  0  0
   -0.7724    1.1138    0.0000 C   0  0
    1.3759    0.7000    0.0000 C   0  0  2  0  0  0
    0.6552   -0.5414    0.0000 C   0  0  1  0  0  0
   -0.7724   -0.5414    0.0000 O   0  0
   -1.4034    0.5759    0.0000 O   0  0
    1.3759   -0.1276    0.0000 C   0  0  1  0  0  0
    2.0897    1.1138    0.0000 O   0  0
    0.6552   -1.3690    0.0000 O   0  0
   -2.1172    0.1586    0.0000 C   0  0  1  0  0  0
    2.0897   -0.5414    0.0000 O   0  0
    2.8000    0.7034    0.0000 C   0  0
   -2.1172   -0.6690    0.0000 C   0  0  1  0  0  0
   -2.8414    0.5724    0.0000 O   0  0
    3.5103    1.1138    0.0000 N   0  0
   -2.8414   -1.0828    0.0000 C   0  0  2  0  0  0
   -1.4069   -1.0828    0.0000 O   0  0
   -3.5517    0.1552    0.0000 C   0  0
    4.2241    0.7034    0.0000 N   0  3
   -3.5517   -0.6690    0.0000 C   0  0  1  0  0  0
   -2.8414   -1.9103    0.0000 O   0  0
    4.9379    1.1207    0.0000 C   0  0
    4.2207   -0.1207    0.0000 O   0  5
   -4.2690   -1.0828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
 12  8  1  1
  9 13  1  6
 10 14  1  0
 12 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  6
 16 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  1
 21 24  1  0
 21 25  1  0
 22 26  1  6
  6  9  1  0
 20 22  1  0
M  CHG  2  21   1  25  -1
M  END
> <Source_Id>
C08504

> <Synonyms>
Macrozamin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Macrozamin

> <Canonical_Smiles>
C[N+](=NCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[O-]

> <MMDid>
5521

> <Molecular_Formula>
C13H24N2O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.138013

$$$$

  SciTegic01210910582D

 45 47  0  0  0  0            999 V2000
   -1.6552    0.1138    0.0000 C   0  0
   -2.0035    0.3690    0.0000 O   0  0
   -1.7897   -0.2966    0.0000 C   0  0
   -1.2793   -0.1000    0.0000 C   0  0  3  0  0  0
   -2.3552    0.1138    0.0000 C   0  0
   -2.2207   -0.2966    0.0000 C   0  0
   -0.9069    0.1138    0.0000 C   0  0
   -1.2793   -0.5310    0.0000 O   0  0
   -2.7276    0.3310    0.0000 C   0  0  3  0  0  0
   -0.5345   -0.1000    0.0000 C   0  0
   -3.1000    0.1138    0.0000 C   0  0
   -2.7276    0.7621    0.0000 O   0  0
   -0.1586    0.1138    0.0000 C   0  0  3  0  0  0
   -3.4724    0.3310    0.0000 C   0  0
    0.2138   -0.1000    0.0000 C   0  0
   -0.1586    0.5448    0.0000 O   0  0
   -3.8483    0.1138    0.0000 C   0  0
    0.5655    0.1552    0.0000 O   0  0
    0.3483   -0.5172    0.0000 C   0  0
   -4.2207    0.3310    0.0000 C   0  0
    0.9172   -0.1034    0.0000 C   0  0
    0.7828   -0.5172    0.0000 C   0  0
   -4.5966    0.1138    0.0000 C   0  0
    1.2931    0.1172    0.0000 C   0  0
   -4.9690    0.3310    0.0000 C   0  0
    1.6724   -0.1034    0.0000 C   0  0
   -5.3448    0.1138    0.0000 C   0  0
    2.0517    0.1172    0.0000 C   0  0
   -5.7172    0.3310    0.0000 C   0  0
    2.4276   -0.1034    0.0000 C   0  0
   -6.0897    0.1138    0.0000 C   0  0
    2.8069    0.1172    0.0000 C   0  0
   -6.4621    0.3310    0.0000 C   0  0
    3.1828   -0.1034    0.0000 C   0  0
    3.5586    0.1172    0.0000 C   0  0
    3.9379   -0.1034    0.0000 C   0  0  3  0  0  0
    4.3138    0.1172    0.0000 C   0  0
    3.9379   -0.5379    0.0000 O   0  0
    4.6931   -0.1034    0.0000 C   0  0
    4.8241   -0.5172    0.0000 C   0  0
    5.0483    0.1552    0.0000 C   0  0
    5.2655   -0.5172    0.0000 O   0  0
    4.5690   -0.8655    0.0000 O   0  0
    5.4000   -0.1034    0.0000 C   0  0  3  0  0  0
    5.8138    0.0345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  4
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  1  4
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  4
 14 17  1  0
 15 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  4
 37 39  1  0
 39 40  1  0
 39 41  2  0
 40 42  1  0
 40 43  2  0
 41 44  1  0
 44 45  1  4
  5  6  1  0
 21 22  1  0
 42 44  1  0
M  END
> <Source_Id>
C08505

> <Synonyms>
Purpureacin-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Purpureacin-1

> <Canonical_Smiles>
CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2

> <MMDid>
5522

> <Molecular_Formula>
C37H66O8

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.47577

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -0.7414   -0.0897    0.0000 C   0  0
   -0.7448    0.7345    0.0000 C   0  0
    0.0414   -0.3379    0.0000 C   0  0
   -1.4586   -0.5034    0.0000 C   0  0
    0.0379    0.9931    0.0000 N   0  0
   -1.4621    1.1483    0.0000 C   0  0
    0.5241    0.3276    0.0000 C   0  0
    0.0345   -1.1621    0.0000 C   0  0
   -2.1724   -0.0897    0.0000 C   0  0
    0.0310    1.8241    0.0000 O   0  0
   -2.1724    0.7379    0.0000 C   0  0
    0.7517   -1.5793    0.0000 N   0  0
   -0.6897    2.2414    0.0000 C   0  0
    1.4690   -1.1621    0.0000 C   0  0
    2.1862   -1.5793    0.0000 S   0  0
    1.4655   -0.3345    0.0000 S   0  0
    2.9000   -1.1621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
  5  7  1  0
  9 11  1  0
M  END
> <Source_Id>
C08506

> <Synonyms>
Methoxybrassinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methoxybrassinin

> <Canonical_Smiles>
COn1cc(CNC(=S)SC)c2ccccc12

> <MMDid>
5523

> <Molecular_Formula>
C12H14N2OS2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.054755

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -0.3931    0.2276    0.0000 C   0  0  2  0  0  0
   -1.1103    0.6379    0.0000 O   0  0
   -0.3931   -0.6034    0.0000 C   0  0  1  0  0  0
    0.3172    0.6414    0.0000 O   0  0
   -1.8310    0.2276    0.0000 C   0  0  1  0  0  0
   -1.1103   -1.0207    0.0000 C   0  0  2  0  0  0
    0.3172   -1.0207    0.0000 O   0  0
    1.0345    0.2345    0.0000 C   0  0
   -1.8310   -0.6034    0.0000 C   0  0  2  0  0  0
   -2.5448    0.6379    0.0000 C   0  0
   -1.1172   -1.8483    0.0000 O   0  0
    1.7517    0.6483    0.0000 C   0  0
   -2.5483   -1.0138    0.0000 O   0  0
   -3.2621    0.2310    0.0000 O   0  0
    2.4690    0.2379    0.0000 C   0  0
    3.1828    0.6517    0.0000 N   0  3
    3.1759    1.4793    0.0000 O   0  0
    3.8966    0.2414    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  9 13  1  6
 10 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  6  9  1  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C08507

> <Synonyms>
Miserotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miserotoxin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OCCC[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5524

> <Molecular_Formula>
C9H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.095419

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    1.0552   -0.9241    0.0000 C   0  0  1  0  0  0
    1.0621   -0.1000    0.0000 N   0  0
    0.3379   -1.3276    0.0000 C   0  0
    1.7655   -1.3448    0.0000 C   0  0
    1.0621    0.7241    0.0000 C   0  0  2  0  0  0
   -0.3724   -0.9103    0.0000 C   0  0
    2.4828   -0.9379    0.0000 O   0  0
    1.7552   -2.1690    0.0000 O   0  0
    0.3448    1.1345    0.0000 C   0  0
    1.7759    1.1379    0.0000 C   0  0
   -1.0897   -1.3172    0.0000 C   0  0
   -0.3724    0.7207    0.0000 C   0  0
    2.4931    0.7310    0.0000 O   0  0
    1.7828    1.9655    0.0000 O   0  0
   -1.0966   -2.1414    0.0000 O   0  0
   -1.7966   -0.9000    0.0000 O   0  0
   -1.0897    1.1310    0.0000 C   0  0
   -1.8069    0.7172    0.0000 N   0  0
   -2.5241    1.1310    0.0000 C   0  0
   -3.2345    0.7172    0.0000 N   0  0
   -2.5172    1.9586    0.0000 N   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C08508

> <Synonyms>
Nopaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nopaline

> <Canonical_Smiles>
NC(=N)NCCC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
5525

> <Molecular_Formula>
C11H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.138286

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.9586    0.3310    0.0000 C   0  0  3  0  0  0
    0.9552   -0.5000    0.0000 O   0  0
    0.2448    0.7483    0.0000 C   0  0
    1.6759    0.7379    0.0000 C   0  0
    0.2345   -0.9103    0.0000 C   0  0
   -0.4759    0.3345    0.0000 C   0  0
    2.3897    0.3207    0.0000 C   0  0
   -0.4793   -0.4931    0.0000 C   0  0
    0.2310   -1.7379    0.0000 O   0  0
   -1.1931    0.7517    0.0000 C   0  0
    3.1069    0.7310    0.0000 C   0  0
   -1.1931   -0.9069    0.0000 C   0  0
   -1.9138    0.3345    0.0000 C   0  0  2  0  0  0
   -1.9138   -0.4931    0.0000 C   0  0
   -2.6276    0.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  6
 13 14  1  0
M  END
> <Source_Id>
C08509

> <Synonyms>
Putaminoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Putaminoxin

> <Canonical_Smiles>
CCCC1C\C=C\[C@@H](O)CCCC(=O)O1

> <MMDid>
5526

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   -2.5379   -0.2690    0.0000 C   0  0
   -2.5379   -1.0966    0.0000 C   0  0
   -1.8241    0.1448    0.0000 C   0  0
   -3.2586    0.1414    0.0000 O   0  0
   -1.8276   -1.5035    0.0000 C   0  0
   -3.2586   -1.5069    0.0000 O   0  0
   -1.1069   -0.2655    0.0000 C   0  0
   -3.9724   -0.2690    0.0000 C   0  0
   -1.1069   -1.0931    0.0000 C   0  0
   -3.9724   -1.0897    0.0000 C   0  0
   -0.3897    0.1448    0.0000 C   0  0
    0.3276   -0.2621    0.0000 C   0  0
    1.0414    0.1517    0.0000 C   0  0
    1.0414    0.9759    0.0000 C   0  0
    1.7586   -0.2586    0.0000 N   0  0
    1.7586    1.3931    0.0000 C   0  0
    2.4759    0.1552    0.0000 C   0  0
    2.4759    0.9793    0.0000 C   0  0
    3.1931   -0.2552    0.0000 N   0  0
    3.1931    1.3966    0.0000 N   0  0
    3.9034    0.9828    0.0000 C   0  0
    4.6207    1.4000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
  7  9  2  0
M  END
> <Source_Id>
C08510

> <Synonyms>
Ruscopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ruscopine

> <Canonical_Smiles>
COc1ccc(CCC(CCCNC=N)NC=N)cc1OC

> <MMDid>
5527

> <Molecular_Formula>
C16H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.205576

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.3862    0.3586    0.0000 C   0  0  1  0  0  0
   -0.1241   -0.4241    0.0000 C   0  0
    0.2862    0.8552    0.0000 N   0  0
   -1.1035    0.7759    0.0000 C   0  0  2  0  0  0
    0.7034   -0.4207    0.0000 C   0  0
   -0.6034   -1.0966    0.0000 O   0  0
    0.9586    0.3655    0.0000 C   0  0
   -1.8207    0.3586    0.0000 C   0  0
   -1.1103    1.6035    0.0000 C   0  0
    1.1897   -1.0897    0.0000 C   0  0
    1.6724    0.7862    0.0000 O   0  0
   -2.5379    0.7724    0.0000 C   0  0
    0.8586   -1.8414    0.0000 C   0  0
    2.0103   -1.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  7 11  2  0
  8 12  1  0
 10 13  1  0
 10 14  2  0
  5  7  1  0
M  END
> <Source_Id>
C08511

> <Synonyms>
Tenuazonic acid
 Pyrrole-2,4-diol, 3-acetyl-5-sec-butyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tenuazonic acid

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)C(C(=O)C)C1=O

> <MMDid>
5528

> <Molecular_Formula>
C10H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.105194

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -0.3793   -0.0103    0.0000 C   0  0  2  0  0  0
   -1.0966    0.4069    0.0000 O   0  0
   -0.3793   -0.8379    0.0000 C   0  0  1  0  0  0
    0.3345    0.4034    0.0000 O   0  0
   -1.8172   -0.0103    0.0000 C   0  0  1  0  0  0
   -1.0966   -1.2517    0.0000 C   0  0  2  0  0  0
    0.3345   -1.2517    0.0000 O   0  0
    1.0483   -0.0103    0.0000 C   0  0
   -1.8172   -0.8379    0.0000 C   0  0  2  0  0  0
   -2.5345    0.4069    0.0000 C   0  0
   -1.0966   -2.0759    0.0000 O   0  0
    1.7241    0.4069    0.0000 C   0  0  1  0  0  0
   -2.5310   -1.2517    0.0000 O   0  0
   -3.2517   -0.0034    0.0000 O   0  0
    2.5483    0.4069    0.0000 O   0  0
    1.4690    1.1897    0.0000 C   0  0
    2.8069    1.1897    0.0000 C   0  0
    2.1379    1.6793    0.0000 C   0  0
    3.5931    1.4448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
 12  8  1  6
  9 13  1  6
 10 14  1  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  6  9  1  0
 17 18  1  0
M  END
> <Source_Id>
C08512

> <Synonyms>
Ranunculin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ranunculin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2OC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5529

> <Molecular_Formula>
C11H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.08452

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
    0.5034    0.0448    0.0000 C   0  0  2  0  0  0
    1.2103   -0.3759    0.0000 C   0  0  2  0  0  0
   -0.2034   -0.3517    0.0000 C   0  0
    0.5103    0.8690    0.0000 C   0  0  1  0  0  0
    1.2310   -1.1690    0.0000 N   0  0
    1.9379    0.0448    0.0000 C   0  0
   -0.2069   -1.1690    0.0000 C   0  0
   -0.9034    0.0552    0.0000 C   0  0
    1.2310    1.2724    0.0000 C   0  0
   -0.2069    1.3069    0.0000 O   0  0
    0.4966   -1.5828    0.0000 C   0  0
    2.2241   -1.2862    0.0000 C   0  0
    2.5655   -0.5172    0.0000 C   0  0
    1.9379    0.8517    0.0000 C   0  0
   -0.9138   -1.5724    0.0000 C   0  0
   -1.6138   -0.3483    0.0000 C   0  0
   -0.1793    2.1483    0.0000 C   0  0
   -1.6241   -1.1586    0.0000 C   0  0
   -2.3793   -0.0897    0.0000 O   0  0
   -0.9000    2.5897    0.0000 C   0  0
    0.5379    2.5828    0.0000 O   0  0
   -2.3897   -1.4000    0.0000 O   0  0
   -2.8621   -0.7414    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
 10 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  1  0
  7 11  1  0
  9 14  1  0
 12 13  1  0
 16 18  1  0
 22 23  1  0
M  END
> <Source_Id>
C08513

> <Synonyms>
Acetylcaranine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetylcaranine

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23

> <MMDid>
5530

> <Molecular_Formula>
C18H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.131409

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
    0.0759    0.3448    0.0000 C   0  0  2  0  0  0
   -0.6207   -0.0724    0.0000 C   0  0
    0.7759   -0.0448    0.0000 C   0  0  2  0  0  0
    0.7586    0.7724    0.0000 C   0  0
    0.0621    1.1552    0.0000 C   0  0  1  0  0  0
   -0.6103   -0.8759    0.0000 C   0  0
   -1.3241    0.3241    0.0000 C   0  0
    0.7931   -0.8552    0.0000 N   0  0
    1.4655    0.3655    0.0000 C   0  0
    1.4793   -0.4276    0.0000 C   0  0
    0.7552    1.5655    0.0000 C   0  0
   -0.6517    1.5483    0.0000 O   0  0
   -1.2966   -1.2931    0.0000 C   0  0
    0.0966   -1.2690    0.0000 C   0  0
   -2.0276   -0.0966    0.0000 C   0  0
    1.4586    1.1690    0.0000 C   0  0  2  0  0  0
   -2.0069   -0.9069    0.0000 C   0  0
   -1.2793   -2.1000    0.0000 O   0  0
   -2.7966    0.1379    0.0000 O   0  0
    2.1483    1.5862    0.0000 O   0  0
   -2.7690   -1.1724    0.0000 O   0  0
   -0.5759   -2.4931    0.0000 C   0  0
   -3.2517   -0.5241    0.0000 C   0  0
    2.8724    1.1897    0.0000 C   0  0
    3.5793    1.6172    0.0000 C   0  0
    2.8897    0.3655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  6
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  8 10  1  1
  8 14  1  0
 11 16  1  0
 15 17  1  0
 21 23  1  0
M  END
> <Source_Id>
C08514

> <Synonyms>
3-Acetylnerbowdine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Acetylnerbowdine

> <Canonical_Smiles>
COc1c2CN3CC[C@]4([C@H](O)C[C@@H](C[C@@H]34)OC(=O)C)c2cc5OCOc15

> <MMDid>
5531

> <Molecular_Formula>
C19H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.152539

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.0897   -0.0069    0.0000 C   0  0
    0.8103    0.4000    0.0000 C   0  0  1  0  0  0
    0.0862   -0.8345    0.0000 C   0  0
   -0.6241    0.4103    0.0000 C   0  0
    0.8241    1.2276    0.0000 C   0  0  1  0  0  0
    1.5241   -0.0207    0.0000 C   0  0  2  0  0  0
   -0.6276   -1.2483    0.0000 C   0  0
    0.8000   -1.2552    0.0000 C   0  0
   -1.3448    0.0000    0.0000 C   0  0
    1.5379    1.6345    0.0000 C   0  0
    0.2207    1.7828    0.0000 N   0  0
    1.5207   -0.8483    0.0000 O   0  0
    2.2448    0.3862    0.0000 C   0  0
   -1.3483   -0.8310    0.0000 C   0  0
   -0.6207   -2.0759    0.0000 O   0  0
    0.8069   -2.0862    0.0000 O   0  0
   -2.0724    0.4000    0.0000 O   0  0
    2.2517    1.2103    0.0000 C   0  0
    1.3724    2.4414    0.0000 C   0  0
    0.5621    2.5310    0.0000 C   0  0
   -0.4931    1.3621    0.0000 C   0  0
   -2.0655   -1.2414    0.0000 O   0  0
    0.1000   -2.4828    0.0000 C   0  0
   -2.7759   -0.0276    0.0000 C   0  0
   -2.7793   -0.8241    0.0000 C   0  0
  2  1  1  1
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  5 11  1  0
  6 12  1  1
  6 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 14 22  1  0
 15 23  1  0
 17 24  1  0
 22 25  1  0
  8 12  1  0
  9 14  1  0
 13 18  1  0
 19 20  1  0
M  END
> <Source_Id>
C08515

> <Synonyms>
Albomaculine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albomaculine

> <Canonical_Smiles>
COc1cc2[C@@H]3[C@@H](CC=C4CCN(C)[C@@H]34)OC(=O)c2c(OC)c1OC

> <MMDid>
5532

> <Molecular_Formula>
C19H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.157624

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    0.3138    0.5241    0.0000 C   0  0  2  0  0  0
   -0.3690    0.0931    0.0000 C   0  0
    1.0207    0.1448    0.0000 C   0  0  2  0  0  0
    1.0000    0.9517    0.0000 C   0  0
    0.2862    1.3276    0.0000 C   0  0
   -0.3379   -0.7103    0.0000 C   0  0
   -1.0828    0.4690    0.0000 C   0  0
    1.0517   -0.6552    0.0000 N   0  0
    1.7035    0.5690    0.0000 C   0  0
    1.7379   -0.2310    0.0000 C   0  0
    0.9655    1.7483    0.0000 C   0  0
   -1.0103   -1.1379    0.0000 C   0  0
    0.3759   -1.0862    0.0000 C   0  0
   -1.7621    0.0345    0.0000 C   0  0
    1.6759    1.3690    0.0000 C   0  0  2  0  0  0
   -1.7276   -0.7690    0.0000 C   0  0
   -0.9862   -1.9448    0.0000 O   0  0
   -2.4759    0.4069    0.0000 O   0  0
    2.3517    1.8069    0.0000 O   0  0
   -2.4069   -1.2000    0.0000 O   0  0
   -0.2724   -2.3172    0.0000 C   0  0
    3.0621    1.4345    0.0000 C   0  0
   -3.1138   -0.8241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 15 19  1  6
 16 20  1  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
  8 10  1  1
  8 13  1  0
 11 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C08516

> <Synonyms>
Amaryllisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amaryllisine

> <Canonical_Smiles>
CO[C@@H]1C[C@H]2N3CC[C@]2(C=C1)c4cc(O)c(OC)c(OC)c4C3

> <MMDid>
5533

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
    0.2207    0.4621    0.0000 C   0  0  2  0  0  0
   -0.4586    0.0759    0.0000 C   0  0
    0.8897    0.0655    0.0000 C   0  0  2  0  0  0
    0.8931    0.8586    0.0000 C   0  0  2  0  0  0
    0.2276    1.2414    0.0000 C   0  0
   -0.4655   -0.7034    0.0000 C   0  0
   -1.1345    0.4690    0.0000 C   0  0
    0.8897   -0.7138    0.0000 N   0  0
    1.5690    0.4483    0.0000 C   0  0
    1.5621   -0.3207    0.0000 C   0  0
    2.4172    0.3069    0.0000 O   0  0
    0.9069    1.6207    0.0000 C   0  0
   -1.1379   -1.0931    0.0000 C   0  0
    0.2103   -1.1000    0.0000 C   0  0
   -1.8103    0.0793    0.0000 C   0  0
    1.5793    1.2276    0.0000 C   0  0  2  0  0  0
   -1.8103   -0.7034    0.0000 C   0  0
   -1.1414   -1.8724    0.0000 O   0  0
   -2.5517    0.3207    0.0000 O   0  0
    2.2517    1.6241    0.0000 O   0  0
   -2.5517   -0.9414    0.0000 O   0  0
   -0.4690   -2.2621    0.0000 C   0  0
   -3.0103   -0.3103    0.0000 C   0  0
    2.9276    1.2310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  6
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
  8 10  1  1
  8 14  1  0
 12 16  1  0
 15 17  1  0
 21 23  1  0
M  END
> <Source_Id>
C08517

> <Synonyms>
Ambelline
 (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ambelline

> <Canonical_Smiles>
CO[C@@H]1C[C@H]2N3C[C@H](O)[C@]2(C=C1)c4cc5OCOc5c(OC)c4C3

> <MMDid>
5534

> <Molecular_Formula>
C18H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.141974

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -1.3966    0.1586    0.0000 C   0  0
   -2.1138   -0.2586    0.0000 C   0  0
   -1.4000    0.9897    0.0000 C   0  0
   -0.6828   -0.2517    0.0000 C   0  0
   -2.8345    0.1552    0.0000 C   0  0
   -2.1172    1.4000    0.0000 C   0  0
    0.0345    0.1621    0.0000 N   0  0
   -2.8379    0.9862    0.0000 C   0  0
   -3.5517   -0.2621    0.0000 O   0  0
    0.7448   -0.2483    0.0000 C   0  0
    0.0241    0.9931    0.0000 C   0  0
   -3.5552    1.3966    0.0000 O   0  0
   -4.2655    0.1517    0.0000 C   0  0
    1.4621    0.1655    0.0000 C   0  0
   -4.2690    0.9862    0.0000 C   0  0
    2.1793   -0.2448    0.0000 C   0  0
    2.1793   -1.0724    0.0000 C   0  0
    2.9000    0.1655    0.0000 C   0  0
    2.8931   -1.4931    0.0000 C   0  0
    3.6172   -0.2483    0.0000 C   0  0
    3.6138   -1.0759    0.0000 C   0  0
    4.3276   -1.4897    0.0000 O   0  0
    5.0448   -1.0690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  6  8  2  0
 20 21  2  0
M  END
> <Source_Id>
C08518

> <Synonyms>
Belladine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Belladine

> <Canonical_Smiles>
COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1

> <MMDid>
5535

> <Molecular_Formula>
C19H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.183444

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
    0.0034    0.6345    0.0000 C   0  0  2  0  0  0
    0.8034    0.4448    0.0000 C   0  0
   -0.6414    0.1310    0.0000 C   0  0
    0.7000   -0.0621    0.0000 C   0  0
    1.1517   -0.2966    0.0000 C   0  0  1  0  0  0
    1.2690    1.1207    0.0000 C   0  0
   -0.6483   -0.6862    0.0000 C   0  0
   -1.3448    0.5276    0.0000 C   0  0
    0.7897   -1.0276    0.0000 N   0  0
    1.9690   -0.3690    0.0000 C   0  0
    2.0862    1.0483    0.0000 C   0  0  1  0  0  0
   -0.0069   -1.2069    0.0000 C   0  0
   -1.3448   -1.0931    0.0000 C   0  0
   -2.0483    0.1276    0.0000 C   0  0
    2.4379    0.3069    0.0000 C   0  0  2  0  0  0
    2.5552    1.7172    0.0000 O   0  0
   -2.0448   -0.6862    0.0000 C   0  0
   -2.8241    0.3759    0.0000 O   0  0
    3.2483    0.2379    0.0000 O   0  0
   -2.8172   -0.9483    0.0000 O   0  0
   -3.3000   -0.2897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  9  4  1  6
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  1  6
 13 17  2  0
 14 18  1  0
 15 19  1  6
 17 20  1  0
 18 21  1  0
  5  9  1  0
  9 12  1  0
 11 15  1  0
 14 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C08519

> <Synonyms>
Brunsvigine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brunsvigine

> <Canonical_Smiles>
O[C@@H]1C[C@@H]2N3C[C@H](C2=C[C@@H]1O)c4cc5OCOc5cc4C3

> <MMDid>
5536

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
    0.5793    0.3828    0.0000 C   0  0  1  0  0  0
   -0.1345   -0.0276    0.0000 C   0  0
    0.5793    1.2069    0.0000 C   0  0  1  0  0  0
    1.2897   -0.0310    0.0000 C   0  0  2  0  0  0
   -0.1379   -0.8483    0.0000 C   0  0
   -0.8483    0.3862    0.0000 C   0  0
    1.2966    1.6138    0.0000 C   0  0
   -0.0276    1.7621    0.0000 N   0  0
    1.2966   -0.8552    0.0000 O   0  0
    2.0069    0.3793    0.0000 C   0  0  2  0  0  0
   -0.8448   -1.2621    0.0000 C   0  0
    0.5759   -1.2621    0.0000 C   0  0
   -1.5621   -0.0310    0.0000 C   0  0
    2.0069    1.2000    0.0000 C   0  0
    1.1276    2.4207    0.0000 C   0  0
    0.3103    2.5069    0.0000 C   0  0
   -0.7690    1.3310    0.0000 C   0  0
    2.7138   -0.0310    0.0000 O   0  0
   -1.5586   -0.8517    0.0000 C   0  0
   -0.8483   -2.0793    0.0000 O   0  0
    0.5690   -2.0793    0.0000 O   0  0
   -2.3448    0.2241    0.0000 O   0  0
   -2.3414   -1.1069    0.0000 O   0  0
   -0.1172   -2.5103    0.0000 C   0  0
   -2.8241   -0.4414    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 10 18  1  6
 11 19  2  0
 11 20  1  0
 12 21  2  0
 13 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
  9 12  1  0
 10 14  1  0
 13 19  1  0
 15 16  1  0
 23 25  1  0
M  END
> <Source_Id>
C08520

> <Synonyms>
Candimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candimine

> <Canonical_Smiles>
COc1c2OCOc2cc3[C@@H]4[C@H](OC(=O)c13)[C@@H](O)C=C5CCN(C)[C@@H]45

> <MMDid>
5537

> <Molecular_Formula>
C18H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.121239

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
    1.1862    0.0414    0.0000 C   0  0  2  0  0  0
    0.5069    0.4552    0.0000 C   0  0  2  0  0  0
    1.2103   -0.7828    0.0000 N   0  0
    1.9621    0.3241    0.0000 C   0  0
   -0.2138    0.0414    0.0000 C   0  0
    0.5138    1.2793    0.0000 C   0  0  1  0  0  0
    0.5000   -1.1966    0.0000 C   0  0
    2.0069   -1.0138    0.0000 C   0  0
    2.4690   -0.3276    0.0000 C   0  0
    1.9379    1.2655    0.0000 C   0  0
   -0.2138   -0.7862    0.0000 C   0  0
   -0.9276    0.4483    0.0000 C   0  0
    1.2276    1.6828    0.0000 C   0  0
   -0.2069    1.6897    0.0000 O   0  0
   -0.9207   -1.2000    0.0000 C   0  0
   -1.6414    0.0310    0.0000 C   0  0
   -1.6345   -0.7931    0.0000 C   0  0
   -2.4276    0.2793    0.0000 O   0  0
   -2.4172   -1.0552    0.0000 O   0  0
   -2.9069   -0.3897    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
 11 15  1  0
 12 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  7 11  1  0
  8  9  1  0
 10 13  1  0
 16 17  1  0
 19 20  1  0
M  END
> <Source_Id>
C08521

> <Synonyms>
Caranine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caranine

> <Canonical_Smiles>
O[C@@H]1CC=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23

> <MMDid>
5538

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 24 29  0  0  0  0            999 V2000
    0.3069    0.1310    0.0000 C   0  0  2  0  0  0
    0.9759   -0.2966    0.0000 C   0  0  1  0  0  0
   -0.4241   -0.2690    0.0000 C   0  0
    0.3310    0.9517    0.0000 C   0  0  2  0  0  0
    1.7552   -0.0345    0.0000 C   0  0
    0.9828   -1.1241    0.0000 N   0  0
   -0.4414   -1.0931    0.0000 C   0  0
   -1.1276    0.1552    0.0000 C   0  0
    1.0586    1.3414    0.0000 C   0  0  2  0  0  0
   -0.3724    1.3897    0.0000 N   0  0
    1.7517    0.9103    0.0000 C   0  0
    2.2517   -0.6931    0.0000 C   0  0  3  0  0  0
    0.2655   -1.5207    0.0000 C   0  0
    1.7724   -1.3690    0.0000 C   0  0
   -1.1552   -1.4966    0.0000 C   0  0
   -1.8517   -0.2483    0.0000 C   0  0
    1.0862    2.1655    0.0000 C   0  0
   -0.3448    2.2138    0.0000 C   0  0
    3.0759   -0.7069    0.0000 O   0  0
   -1.8621   -1.0724    0.0000 C   0  0
   -2.6345    0.0172    0.0000 O   0  0
    0.3828    2.6034    0.0000 C   0  0
   -2.6517   -1.3172    0.0000 O   0  0
   -3.1276   -0.6414    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  1
 10 18  1  0
 12 19  1  4
 15 20  2  0
 16 21  1  0
 17 22  1  0
 20 23  1  0
 21 24  1  0
  7 13  1  0
  9 11  1  0
 12 14  1  0
 16 20  1  0
 18 22  1  0
 23 24  1  0
M  END
> <Source_Id>
C08522

> <Synonyms>
Caribine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caribine

> <Canonical_Smiles>
OC1CN2Cc3cc4OCOc4cc3[C@@H]5[C@H]6NCCC[C@H]6C=C1[C@@H]25

> <MMDid>
5539

> <Molecular_Formula>
C19H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.163043

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    0.4000    0.1931    0.0000 C   0  0  2  0  0  0
    1.1103   -0.2138    0.0000 C   0  0  2  0  0  0
   -0.2931   -0.2207    0.0000 C   0  0
    0.3931    1.0103    0.0000 C   0  0  1  0  0  0
    1.1448   -1.0035    0.0000 N   0  0
    1.8276    0.2241    0.0000 C   0  0
   -0.2862   -1.0310    0.0000 C   0  0
   -1.0035    0.1759    0.0000 C   0  0
    1.0966    1.4241    0.0000 C   0  0  2  0  0  0
   -0.3310    1.4310    0.0000 O   0  0
    0.4241   -1.4276    0.0000 C   0  0
    2.1379   -1.0966    0.0000 C   0  0
    1.8103    1.0241    0.0000 C   0  0
    2.4621   -0.3241    0.0000 C   0  0
   -0.9759   -1.4448    0.0000 C   0  0
   -1.7000   -0.2448    0.0000 C   0  0
    1.0862    2.2690    0.0000 C   0  0
   -1.6862   -1.0517    0.0000 C   0  0
   -2.4379    0.1655    0.0000 O   0  0
    0.3621    2.6897    0.0000 O   0  0
   -2.4069   -1.4759    0.0000 O   0  0
   -3.1310   -1.0690    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  1
 15 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
  7 11  1  0
  9 13  1  0
 12 14  1  0
 16 18  1  0
M  END
> <Source_Id>
C08523

> <Synonyms>
Carinatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carinatine

> <Canonical_Smiles>
COc1cc2CN3CCC4=C[C@H](CO)[C@@H](O)[C@H]([C@H]34)c2cc1O

> <MMDid>
5540

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
    0.2000    0.3724    0.0000 C   0  0  1  0  0  0
    0.1690    1.2103    0.0000 C   0  0  2  0  0  0
   -0.4724   -0.0172    0.0000 C   0  0
    0.8690   -0.0172    0.0000 C   0  0  2  0  0  0
    0.8862    0.7828    0.0000 C   0  0  1  0  0  0
    0.8655    1.5310    0.0000 C   0  0  1  0  0  0
    0.2379    1.9759    0.0000 O   0  0
   -0.4724   -0.7862    0.0000 C   0  0
   -1.1448    0.3690    0.0000 C   0  0
    0.8690   -0.7897    0.0000 N   0  0
    1.5379    0.3690    0.0000 C   0  0
    1.5552   -0.3759    0.0000 C   0  0
    2.4724    0.2897    0.0000 O   0  0
    1.5379    1.1414    0.0000 C   0  0  1  0  0  0
   -1.1379   -1.1793    0.0000 C   0  0
    0.2000   -1.1759    0.0000 C   0  0
   -1.8138   -0.0241    0.0000 C   0  0
    2.2241    1.5517    0.0000 O   0  0
   -1.8103   -0.7931    0.0000 C   0  0
   -1.1379   -1.9793    0.0000 O   0  0
   -2.5517    0.2138    0.0000 O   0  0
    2.9138    1.1517    0.0000 C   0  0
   -2.5483   -1.0345    0.0000 O   0  0
   -0.4448   -2.3690    0.0000 C   0  0
   -3.0069   -0.4138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  6
  6 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  2  0
 14 18  1  6
 15 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
  6  7  1  1
 10 12  1  1
 10 16  1  0
 11 14  1  0
 17 19  1  0
 23 25  1  0
M  END
> <Source_Id>
C08524

> <Synonyms>
Cavinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cavinine

> <Canonical_Smiles>
CO[C@@H]1C[C@H]2N3C[C@@H](O)[C@]2([C@H]4O[C@@H]14)c5cc6OCOc6c(OC)c5C3

> <MMDid>
5541

> <Molecular_Formula>
C18H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.136889

$$$$

  SciTegic01210910582D

 22 26  0  0  0  0            999 V2000
    0.1448    0.2586    0.0000 C   0  0  1  0  0  0
   -0.5310   -0.1069    0.0000 C   0  0
    0.7966   -0.1448    0.0000 C   0  0  1  0  0  0
    0.8310    0.6483    0.0000 C   0  0  2  0  0  0
    0.1345    1.0897    0.0000 C   0  0
   -0.5517   -0.8724    0.0000 C   0  0
   -1.1897    0.2897    0.0000 C   0  0
    0.7793   -0.9103    0.0000 N   0  0
    1.4690    0.2241    0.0000 C   0  0
    1.4655   -0.5172    0.0000 C   0  0
    2.3897    0.1172    0.0000 O   0  0
    0.8310    1.3862    0.0000 C   0  0
    0.1034   -1.2759    0.0000 C   0  0
   -1.2207   -1.2414    0.0000 C   0  0
   -1.8655   -0.0828    0.0000 C   0  0
    1.4862    0.9862    0.0000 C   0  0  2  0  0  0
   -1.8724   -0.8483    0.0000 C   0  0
   -2.5862    0.1690    0.0000 O   0  0
    2.1759    1.3724    0.0000 O   0  0
   -2.6069   -1.0724    0.0000 O   0  0
   -3.0483   -0.4448    0.0000 C   0  0
    2.8621    0.9793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  1
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  6
 17 20  1  0
 18 21  1  0
 19 22  1  0
  8 10  1  6
  8 13  1  0
 12 16  1  0
 15 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C08525

> <Synonyms>
Crinamine
 (3alpha,5alpha,11R,13beta,19alpha)-1, 2-Didehydro-3-methoxycrinan-11-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crinamine

> <Canonical_Smiles>
CO[C@@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
5542

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.0362  -23.9428    0.0000 C   0  0
   24.0864  -24.7130    0.0000 C   0  0
   25.4167  -24.4329    0.0000 N   0  0
   25.9769  -23.1727    0.0000 C   0  0
   23.0362  -22.5425    0.0000 C   0  0
   25.4167  -21.9824    0.0000 C   0  0
   24.0864  -21.4923    0.0000 C   0  0  1  0  0  0
   26.3270  -25.4832    0.0000 C   0  0
   21.8459  -24.6430    0.0000 C   0  0
   20.6556  -23.9428    0.0000 C   0  0
   20.6556  -22.5425    0.0000 C   0  0
   21.8459  -21.8423    0.0000 C   0  0
   19.4654  -21.9124    0.0000 O   0  0
   22.1960  -20.2320    0.0000 O   0  0
   23.5963  -20.1620    0.0000 C   0  0  1  0  0  0
   24.2265  -19.0417    0.0000 C   0  0
   25.6268  -19.0417    0.0000 C   0  0  2  0  0  0
   26.3270  -20.2320    0.0000 C   0  0
   25.6268  -21.4923    0.0000 C   0  0
   26.3270  -17.7814    0.0000 O   0  0
   18.2792  -22.6565    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  7  6  1  6
  3  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 12  1  0
 11 13  1  0
 12 14  1  0
 15 14  1  1
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 19 18  2  0
 17 20  1  1
 13 21  1  0
M  END
> <Source_Id>
C08526
DB00674

> <Synonyms>
Galanthamine
 Galantamine
Galantamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Galanthamine

> <Canonical_Smiles>
COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24

> <MMDid>
5543

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   17.9004  -13.9962    0.0000 C   0  0  1  0  0  0
   17.2349  -14.3790    0.0000 C   0  0
   18.5625  -14.3824    0.0000 C   0  0  1  0  0  0
   18.5797  -13.5928    0.0000 C   0  0  2  0  0  0
   17.8694  -13.1652    0.0000 C   0  0
   17.2349  -15.1480    0.0000 C   0  0
   16.5659  -13.9997    0.0000 C   0  0
   18.5625  -15.1514    0.0000 N   0  0
   19.2246  -14.0031    0.0000 C   0  0
   19.2418  -14.7411    0.0000 C   0  0
   20.1453  -14.0824    0.0000 O   0  0
   18.5625  -12.8514    0.0000 C   0  0
   17.8970  -15.5307    0.0000 C   0  0
   16.5728  -15.5342    0.0000 C   0  0
   15.9004  -14.3859    0.0000 C   0  0
   19.2246  -13.2342    0.0000 C   0  0  1  0  0  0
   15.9039  -15.1480    0.0000 C   0  0
   15.1763  -14.1514    0.0000 O   0  0
   19.9108  -12.8342    0.0000 O   0  0
   15.1797  -15.3824    0.0000 O   0  0
   14.7315  -14.7686    0.0000 C   0  0
   20.5935  -13.2273    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  1
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  1
 17 20  1  0
 18 21  1  0
 19 22  1  0
  8 10  1  6
  8 13  1  0
 12 16  1  0
 15 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C08527

> <Synonyms>
Haemanthamine
 (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11- ol
 (+)-Haemanthamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haemanthamine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
5544

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
    0.5207    0.1759    0.0000 C   0  0  1  0  0  0
   -0.1759   -0.2483    0.0000 C   0  0
    0.4931    1.0345    0.0000 C   0  0  1  0  0  0
    1.2621   -0.2241    0.0000 C   0  0  2  0  0  0
   -0.1552   -1.0621    0.0000 C   0  0
   -0.8931    0.1414    0.0000 C   0  0
    1.2138    1.4621    0.0000 C   0  0
   -0.1345    1.5897    0.0000 N   0  0
    1.2517   -1.0310    0.0000 O   0  0
    1.9793    0.2172    0.0000 C   0  0  2  0  0  0
   -0.8517   -1.4897    0.0000 C   0  0
    0.5586   -1.4552    0.0000 C   0  0
   -1.5862   -0.2862    0.0000 C   0  0
    1.9552    1.0586    0.0000 C   0  0
    1.0310    2.2793    0.0000 C   0  0
    0.1966    2.3621    0.0000 C   0  0
   -0.8621    1.1759    0.0000 C   0  0
    2.7172   -0.1828    0.0000 O   0  0
   -1.5690   -1.0966    0.0000 C   0  0
    0.5724   -2.2931    0.0000 O   0  0
   -2.3621   -0.0517    0.0000 O   0  0
   -2.3345   -1.3621    0.0000 O   0  0
   -2.8241   -0.7172    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 10 18  1  6
 11 19  2  0
 12 20  2  0
 13 21  1  0
 19 22  1  0
 21 23  1  0
  9 12  1  0
 10 14  1  0
 13 19  1  0
 15 16  1  0
 22 23  1  0
M  END
> <Source_Id>
C08528

> <Synonyms>
Hippeastrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hippeastrine

> <Canonical_Smiles>
CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@H]12

> <MMDid>
5545

> <Molecular_Formula>
C17H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.110674

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   -0.0759   -1.1552    0.0000 C   0  0
    0.6276   -0.7379    0.0000 C   0  0
   -0.0655   -1.9724    0.0000 C   0  0
   -0.7931   -0.7621    0.0000 C   0  0
    1.3621   -1.1448    0.0000 C   0  0  1  0  0  0
    0.6103    0.1241    0.0000 C   0  0
   -0.7621   -2.3897    0.0000 C   0  0
    0.6517   -2.3690    0.0000 C   0  0
   -1.4897   -1.1828    0.0000 C   0  0
    1.3483   -1.9552    0.0000 N   0  0
    2.0862   -0.7069    0.0000 C   0  0  1  0  0  0
    1.3276    0.5483    0.0000 C   0  0  1  0  0  0
   -1.4724   -1.9931    0.0000 C   0  0
   -0.7517   -3.2310    0.0000 O   0  0
    0.6586   -3.2069    0.0000 O   0  0
   -2.2655   -0.9448    0.0000 O   0  0
    2.0690    0.1414    0.0000 C   0  0  1  0  0  0
    2.8207   -1.1138    0.0000 O   0  0
    1.3172    1.3759    0.0000 O   0  0
   -2.2414   -2.2621    0.0000 O   0  0
   -2.7276   -1.6138    0.0000 C   0  0
    2.7897    0.5759    0.0000 O   0  0
    0.5931    1.7793    0.0000 C   0  0  2  0  0  0
    0.5793    2.6069    0.0000 O   0  0
   -0.1138    1.3483    0.0000 C   0  0  1  0  0  0
   -0.1448    3.0035    0.0000 C   0  0  1  0  0  0
   -0.8379    1.7517    0.0000 C   0  0  2  0  0  0
   -0.0966    0.5276    0.0000 O   0  0
   -0.8517    2.5793    0.0000 C   0  0  2  0  0  0
   -0.1586    3.8345    0.0000 C   0  0
   -1.5448    1.3310    0.0000 O   0  0
   -1.5724    2.9828    0.0000 O   0  0
   -0.8828    4.2345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  6
 13 20  1  0
 16 21  1  0
 17 22  1  1
 23 19  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 26 30  1  1
 27 31  1  1
 29 32  1  6
 30 33  1  0
  8 10  1  0
  9 13  1  0
 12 17  1  0
 20 21  1  0
 27 29  1  0
M  END
> <Source_Id>
C08529

> <Synonyms>
Kalbreclasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kalbreclasine

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2C=C3[C@@H](NC(=O)c4c(O)c5OCOc5cc34)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5546

> <Molecular_Formula>
C20H23NO12

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.122029

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    0.7897    0.1966    0.0000 C   0  0  1  0  0  0
    0.0828   -0.2069    0.0000 C   0  0
    0.7793    1.0035    0.0000 C   0  0  1  0  0  0
    1.4793   -0.2138    0.0000 C   0  0  2  0  0  0
    0.0828   -1.0207    0.0000 C   0  0
   -0.6207    0.2034    0.0000 C   0  0
    1.4966    1.4207    0.0000 C   0  0
    0.1621    1.5552    0.0000 N   0  0
    1.4966   -1.0276    0.0000 O   0  0
    2.2069    0.1931    0.0000 C   0  0
   -0.6172   -1.4310    0.0000 C   0  0
    0.7897   -1.4310    0.0000 C   0  0  2  0  0  0
   -1.3276   -0.2103    0.0000 C   0  0
    2.2069    1.0138    0.0000 C   0  0
    1.3172    2.2310    0.0000 C   0  0
    0.4931    2.3172    0.0000 C   0  0
   -0.5759    1.1517    0.0000 C   0  0
   -1.3241   -1.0241    0.0000 C   0  0
    0.7828   -2.2690    0.0000 O   0  0
   -2.0586    0.2069    0.0000 O   0  0
   -2.0517   -1.4414    0.0000 O   0  0
   -2.7966   -0.1966    0.0000 C   0  0
   -2.7897   -1.0172    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  2  0
 12 19  1  6
 13 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  9 12  1  0
 10 14  1  0
 13 18  1  0
 15 16  1  0
M  END
> <Source_Id>
C08530

> <Synonyms>
Lycorenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycorenine

> <Canonical_Smiles>
COc1cc2[C@@H](O)O[C@@H]3CC=C4CCN(C)[C@H]4[C@@H]3c2cc1OC

> <MMDid>
5547

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   -0.3517   -0.0724    0.0000 C   0  0
    0.3552    0.3448    0.0000 C   0  0
   -0.3483   -0.8828    0.0000 C   0  0
   -1.0621    0.3310    0.0000 C   0  0
    1.0862   -0.0724    0.0000 C   0  0  1  0  0  0
    0.3448    1.2034    0.0000 C   0  0
   -1.0483   -1.2966    0.0000 C   0  0
    0.3621   -1.2897    0.0000 C   0  0
   -1.7655   -0.0828    0.0000 C   0  0
    1.0655   -0.8793    0.0000 N   0  0
    1.8138    0.3552    0.0000 C   0  0  1  0  0  0
    1.0724    1.6172    0.0000 C   0  0  1  0  0  0
   -1.7586   -0.8931    0.0000 C   0  0
    0.3621   -2.1276    0.0000 O   0  0
   -2.5379    0.1621    0.0000 O   0  0
    1.8069    1.2034    0.0000 C   0  0  1  0  0  0
    2.5448   -0.0552    0.0000 O   0  0
    1.0586    2.4448    0.0000 O   0  0
   -2.5276   -1.1483    0.0000 O   0  0
   -3.0069   -0.4966    0.0000 C   0  0
    2.5310    1.6345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  6
 13 19  1  0
 15 20  1  0
 16 21  1  1
  8 10  1  0
  9 13  1  0
 12 16  1  0
 19 20  1  0
M  END
> <Source_Id>
C08531

> <Synonyms>
Lycoricidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycoricidine

> <Canonical_Smiles>
O[C@H]1C=C2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@H](O)[C@@H]1O

> <MMDid>
5548

> <Molecular_Formula>
C14H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.074289

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
    0.4103    0.3000    0.0000 C   0  0  2  0  0  0
    1.1310   -0.1034    0.0000 C   0  0  2  0  0  0
   -0.2828   -0.1138    0.0000 C   0  0
    0.4034    1.1241    0.0000 C   0  0  1  0  0  0
    1.1621   -0.9000    0.0000 N   0  0
    1.8483    0.3310    0.0000 C   0  0
   -0.2759   -0.9241    0.0000 C   0  0
   -0.9966    0.2862    0.0000 C   0  0
    1.1138    1.5414    0.0000 C   0  0  2  0  0  0
   -0.3207    1.5483    0.0000 O   0  0
    0.4345   -1.3276    0.0000 C   0  0
    2.1621   -0.9966    0.0000 C   0  0
    2.4862   -0.2207    0.0000 C   0  0
    1.8310    1.1345    0.0000 C   0  0
   -0.9724   -1.3448    0.0000 C   0  0
   -1.6965   -0.1345    0.0000 C   0  0
    1.1069    2.3897    0.0000 O   0  0
   -1.6862   -0.9414    0.0000 C   0  0
   -2.4690    0.1069    0.0000 O   0  0
   -2.4552   -1.2000    0.0000 O   0  0
   -2.9345   -0.5517    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  1
 15 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  7 11  1  0
  9 14  1  0
 12 13  1  0
 16 18  1  0
 20 21  1  0
M  END
> <Source_Id>
C08532

> <Synonyms>
Lycorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycorine

> <Canonical_Smiles>
O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23

> <MMDid>
5549

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   -0.3034    0.0310    0.0000 C   0  0
    0.4103    0.4310    0.0000 C   0  0
   -0.3172   -0.7793    0.0000 C   0  0
   -1.0035    0.4483    0.0000 C   0  0
    1.1345    0.0000    0.0000 C   0  0  1  0  0  0
    0.4207    1.2897    0.0000 C   0  0
   -1.0276   -1.1793    0.0000 C   0  0
    0.3862   -1.2000    0.0000 C   0  0
   -1.7138    0.0483    0.0000 C   0  0
    1.0966   -0.8069    0.0000 N   0  0
    1.8724    0.4138    0.0000 C   0  0  1  0  0  0
    1.1552    1.6897    0.0000 C   0  0  1  0  0  0
   -1.7241   -0.7621    0.0000 C   0  0
   -1.0586   -2.0000    0.0000 O   0  0
    0.3690   -2.0379    0.0000 O   0  0
   -2.4828    0.3103    0.0000 O   0  0
    1.8828    1.2621    0.0000 C   0  0  1  0  0  0
    2.5931   -0.0138    0.0000 O   0  0
    1.1586    2.5172    0.0000 O   0  0
   -2.5000   -1.0035    0.0000 O   0  0
   -2.9690   -0.3414    0.0000 C   0  0
    2.6172    1.6793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  6
 13 20  1  0
 16 21  1  0
 17 22  1  1
  8 10  1  0
  9 13  1  0
 12 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C08533

> <Synonyms>
Narciclasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narciclasine

> <Canonical_Smiles>
O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O

> <MMDid>
5550

> <Molecular_Formula>
C14H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.069204

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   -0.1690   -0.4138    0.0000 C   0  0  2  0  0  0
    0.0276    0.3931    0.0000 C   0  0
   -0.9552   -0.5172    0.0000 C   0  0  2  0  0  0
    0.3138   -1.0448    0.0000 C   0  0
    0.7517   -0.8966    0.0000 C   0  0
   -0.6862    0.7966    0.0000 C   0  0
    0.7759    0.7345    0.0000 C   0  0
   -1.3000    0.2379    0.0000 O   0  0
   -1.2586   -1.2483    0.0000 C   0  0
    0.0069   -1.7759    0.0000 C   0  0
    1.5759   -0.9034    0.0000 C   0  0
   -0.6931    1.6241    0.0000 C   0  0
    0.7379    1.6310    0.0000 C   0  0
    1.5724    0.5241    0.0000 C   0  0
   -0.7793   -1.8759    0.0000 C   0  0
    1.9828   -0.1897    0.0000 N   0  0
    0.0207    2.0414    0.0000 C   0  0
   -1.4103    2.0276    0.0000 O   0  0
   -1.1966   -2.5862    0.0000 O   0  0
    2.8103   -0.1897    0.0000 C   0  0
   -2.1276    1.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  1
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  1  0
  6  8  1  0
 10 15  1  0
 13 17  2  0
 14 16  1  0
M  END
> <Source_Id>
C08534

> <Synonyms>
Narwedine
 Galanthaminone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narwedine

> <Canonical_Smiles>
COc1ccc2CN(C)CC[C@]34C=CC(=O)C[C@H]3Oc1c24

> <MMDid>
5551

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    0.4138    0.3690    0.0000 C   0  0  2  0  0  0
   -0.2931   -0.0517    0.0000 C   0  0
    1.1552   -0.0345    0.0000 C   0  0  2  0  0  0
    0.3931    1.2310    0.0000 C   0  0  2  0  0  0
   -0.2793   -0.8655    0.0000 C   0  0
   -1.0069    0.3379    0.0000 C   0  0
    1.8759    0.4000    0.0000 C   0  0  1  0  0  0
    1.1414   -0.8448    0.0000 N   0  0
    1.1172    1.6586    0.0000 C   0  0  1  0  0  0
   -0.3207    1.6276    0.0000 O   0  0
   -0.9759   -1.2897    0.0000 C   0  0
    0.4379   -1.2621    0.0000 C   0  0
   -1.7103   -0.0793    0.0000 C   0  0
    1.8586    1.2517    0.0000 C   0  0  1  0  0  0
    2.6172   -0.0034    0.0000 O   0  0
    1.0931    2.4828    0.0000 O   0  0
   -1.6897   -0.8897    0.0000 C   0  0
   -0.9655   -2.0966    0.0000 O   0  0
    0.4448   -2.1069    0.0000 O   0  0
   -2.4862    0.1517    0.0000 O   0  0
    2.5828    1.6931    0.0000 O   0  0
   -2.4552   -1.1621    0.0000 O   0  0
   -2.9483   -0.5172    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  1
  9 16  1  6
 11 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  1
 17 22  1  0
 20 23  1  0
  8 12  1  0
  9 14  1  0
 13 17  1  0
 22 23  1  0
M  END
> <Source_Id>
C08535

> <Synonyms>
Pancratistatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pancratistatin

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O

> <MMDid>
5552

> <Molecular_Formula>
C14H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.079769

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
    0.4310    0.0897    0.0000 C   0  0  2  0  0  0
   -0.2793   -0.3379    0.0000 C   0  0
    1.1724   -0.3207    0.0000 C   0  0  2  0  0  0
    1.1379    0.5241    0.0000 C   0  0  1  0  0  0
   -0.3034    0.4931    0.0000 C   0  0
   -0.2655   -1.1621    0.0000 C   0  0
   -1.0069    0.0586    0.0000 C   0  0
    1.9897   -0.2897    0.0000 C   0  0
    1.1621   -1.1379    0.0000 O   0  0
    1.9724    0.5448    0.0000 N   0  0
    1.1207    1.3586    0.0000 C   0  0
   -0.3172    1.3241    0.0000 C   0  0
   -0.9655   -1.5897    0.0000 C   0  0
    0.4655   -1.5621    0.0000 C   0  0  1  0  0  0
   -1.7069   -0.3690    0.0000 C   0  0
    2.6828    0.9828    0.0000 C   0  0
    0.3966    1.7552    0.0000 C   0  0  1  0  0  0
   -1.6897   -1.1862    0.0000 C   0  0
    0.4724   -2.3897    0.0000 O   0  0
   -2.4862   -0.1345    0.0000 O   0  0
    0.3655    2.5897    0.0000 O   0  0
   -2.4621   -1.4586    0.0000 O   0  0
   -2.9517   -0.8069    0.0000 C   0  0
    1.0655    3.0276    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  2  0
 14 19  1  1
 15 20  1  0
 17 21  1  1
 18 22  1  0
 20 23  1  0
 21 24  1  0
  8 10  1  0
  9 14  1  0
 12 17  1  0
 15 18  1  0
 22 23  1  0
M  END
> <Source_Id>
C08536

> <Synonyms>
Pretazettine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pretazettine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N(C)C[C@@H]3O[C@@H](O)c4cc5OCOc5cc4[C@@]23C=C1

> <MMDid>
5553

> <Molecular_Formula>
C18H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.141974

$$$$

  SciTegic01210910582D

 51 55  0  0  0  0            999 V2000
    1.3103   -0.2034    0.0000 C   0  0
    2.0931   -0.4621    0.0000 N   0  3
    1.3172    0.6207    0.0000 C   0  0
    0.5897   -0.6069    0.0000 C   0  0
    2.5862    0.2034    0.0000 C   0  0  1  0  0  0
    2.0931   -1.2931    0.0000 C   0  0
    2.1034    0.8759    0.0000 C   0  0
    0.6069    1.0414    0.0000 C   0  0
   -0.1172   -0.1897    0.0000 C   0  0
    3.4138    0.2069    0.0000 C   0  0
    2.8103   -1.7103    0.0000 C   0  0
   -0.1103    0.6345    0.0000 C   0  0
   -0.8379   -0.5931    0.0000 O   0  0
    3.8276    0.9241    0.0000 O   0  0
    3.8276   -0.5138    0.0000 O   0  5
    2.8103   -2.5414    0.0000 C   0  0
   -0.8207    1.0586    0.0000 O   0  0
    2.0897   -2.9517    0.0000 C   0  0
    3.5276   -2.9517    0.0000 C   0  0
   -0.8172    1.8862    0.0000 C   0  0  1  0  0  0
    2.0897   -3.7828    0.0000 C   0  0  2  0  0  0
    3.5276   -3.7828    0.0000 C   0  0
   -1.5379    2.3000    0.0000 C   0  0  2  0  0  0
   -0.1034    2.3000    0.0000 O   0  0
    2.8103   -4.2000    0.0000 N   0  0
    1.3724   -4.2000    0.0000 C   0  0
    4.2448   -4.2000    0.0000 C   0  0
   -2.2586    1.8828    0.0000 O   0  0
   -1.5379    3.1241    0.0000 C   0  0  2  0  0  0
   -0.1034    3.1276    0.0000 C   0  0  1  0  0  0
    0.6517   -3.7828    0.0000 O   0  0
    1.3724   -5.0276    0.0000 O   0  0
    4.2448   -5.0276    0.0000 O   0  0
    4.9655   -3.7828    0.0000 O   0  0
   -2.9759    1.4690    0.0000 C   0  0  2  0  0  0
   -0.8207    3.5448    0.0000 C   0  0  1  0  0  0
   -2.2586    3.5414    0.0000 O   0  0
    0.6138    3.5448    0.0000 C   0  0
   -3.6931    1.8828    0.0000 O   0  0
   -2.9759    0.6379    0.0000 C   0  0  1  0  0  0
   -0.8207    4.3724    0.0000 O   0  0
    0.6103    4.3759    0.0000 O   0  0
   -4.4138    1.4690    0.0000 C   0  0  1  0  0  0
   -3.6931    0.2276    0.0000 C   0  0  2  0  0  0
   -2.2586    0.2276    0.0000 O   0  0
   -4.4138    0.6379    0.0000 C   0  0  2  0  0  0
   -5.1310    1.8862    0.0000 C   0  0
   -3.6931   -0.6034    0.0000 O   0  0
   -5.1310    0.2241    0.0000 O   0  0
   -5.8517    1.4690    0.0000 O   0  0
   -5.1310    2.7138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 16 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  6
 22 27  1  0
 23 28  1  6
 23 29  1  0
 24 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  2  0
 35 28  1  1
 29 36  1  0
 29 37  1  1
 30 38  1  1
 35 39  1  0
 35 40  1  0
 36 41  1  6
 38 42  1  0
 39 43  1  0
 40 44  1  0
 40 45  1  6
 43 46  1  0
 43 47  1  1
 44 48  1  1
 46 49  1  6
 47 50  1  0
 47 51  2  0
  5  7  1  0
  9 12  1  0
 22 25  1  0
 30 36  1  0
 44 46  1  0
M  CHG  2   2   1  15  -1
M  END
> <Source_Id>
C08537

> <Synonyms>
Amaranthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amaranthin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C(=O)[O-])\[N+](=C/C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)\c3cc2O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H](O)[C@@H]1O

> <MMDid>
5554

> <Molecular_Formula>
C30H34N2O19

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.175583

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.1069    0.7724    0.0000 C   0  0
   -0.6172    0.3655    0.0000 C   0  0
    0.8172    0.3552    0.0000 C   0  0
    0.1103    1.5966    0.0000 C   0  0
   -0.6241   -0.4621    0.0000 C   0  0  2  0  0  0
    0.8103   -0.4759    0.0000 C   0  0
   -0.6034    2.0172    0.0000 C   0  0
    0.0931   -0.8862    0.0000 N   0  0
   -1.3448   -0.8724    0.0000 C   0  0
    1.5207   -0.8966    0.0000 C   0  0
   -0.6103    2.8483    0.0000 O   0  0
   -2.0552   -0.4517    0.0000 O   0  0
   -1.3552   -1.7035    0.0000 O   0  0
    1.5103   -1.7276    0.0000 O   0  0
    2.2414   -0.4862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
  6  8  1  0
M  END
> <Source_Id>
C08538

> <Synonyms>
Betalamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betalamic acid

> <Canonical_Smiles>
OC(=O)[C@@H]1C\C(=C/C=O)\C=C(N1)C(=O)O

> <MMDid>
5555

> <Molecular_Formula>
C9H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.048074

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   -0.7759    1.4483    0.0000 C   0  0
    0.0069    1.1897    0.0000 N   0  3
   -0.7690    2.2724    0.0000 C   0  0
   -1.4966    1.0448    0.0000 C   0  0
    0.5000    1.8552    0.0000 C   0  0  1  0  0  0
    0.0069    0.3586    0.0000 C   0  0
    0.0172    2.5276    0.0000 C   0  0
   -1.4793    2.6931    0.0000 C   0  0
   -2.2034    1.4621    0.0000 C   0  0
    1.3276    1.8586    0.0000 C   0  0
    0.7241   -0.0586    0.0000 C   0  0
   -2.1966    2.2862    0.0000 C   0  0
   -2.9241    1.0586    0.0000 O   0  0
    1.7414    2.5759    0.0000 O   0  0
    1.7414    1.1379    0.0000 O   0  5
    0.7241   -0.8897    0.0000 C   0  0
   -2.9069    2.7103    0.0000 O   0  0
    0.0034   -1.3000    0.0000 C   0  0
    1.4414   -1.3000    0.0000 C   0  0
    0.0034   -2.1310    0.0000 C   0  0  2  0  0  0
    1.4414   -2.1310    0.0000 C   0  0
    0.7241   -2.5483    0.0000 N   0  0
   -0.7138   -2.5483    0.0000 C   0  0
    2.1586   -2.5483    0.0000 C   0  0
   -1.4345   -2.1310    0.0000 O   0  0
   -0.7138   -3.3759    0.0000 O   0  0
    2.1586   -3.3759    0.0000 O   0  0
    2.8793   -2.1310    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  2  0
  5  7  1  0
  9 12  1  0
 21 22  1  0
M  CHG  2   2   1  15  -1
M  END
> <Source_Id>
C08539
DB00217

> <Synonyms>
Betanidin
 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)- 2,3-dihydro-, (S-(R*,R))-
Bethanidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Betanidin

> <Canonical_Smiles>
OC(=O)[C@@H]1C\C(=C/C=[N+]/2\[C@@H](Cc3cc(O)c(O)cc23)C(=O)[O-])\C=C(N1)C(=O)O

> <MMDid>
5556

> <Molecular_Formula>
C18H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.090668

$$$$

  SciTegic01210910582D

 39 42  0  0  0  0            999 V2000
    0.0448    0.1103    0.0000 C   0  0
    0.0517    0.9345    0.0000 C   0  0
    0.8276   -0.1483    0.0000 N   0  3
   -0.6759   -0.2931    0.0000 C   0  0
    0.8379    1.1897    0.0000 C   0  0
   -0.6586    1.3552    0.0000 C   0  0
    1.3207    0.5172    0.0000 C   0  0  1  0  0  0
    0.8276   -0.9793    0.0000 C   0  0
   -1.3828    0.1241    0.0000 C   0  0
   -1.3759    0.9483    0.0000 C   0  0
    2.1483    0.5207    0.0000 C   0  0
    1.5448   -1.3966    0.0000 C   0  0
   -2.1034   -0.2793    0.0000 O   0  0
   -2.0862    1.3724    0.0000 O   0  0
    2.5621    1.2379    0.0000 O   0  0
    2.5621   -0.2000    0.0000 O   0  5
    1.5448   -2.2276    0.0000 C   0  0
   -2.0828    2.2000    0.0000 C   0  0  2  0  0  0
    0.8241   -2.6379    0.0000 C   0  0
    2.2621   -2.6379    0.0000 C   0  0
   -1.3690    2.6138    0.0000 O   0  0
   -2.8034    2.6138    0.0000 C   0  0  1  0  0  0
    0.8241   -3.4690    0.0000 C   0  0  2  0  0  0
    2.2621   -3.4690    0.0000 C   0  0
   -1.3690    3.4414    0.0000 C   0  0  1  0  0  0
   -2.8034    3.4379    0.0000 C   0  0  2  0  0  0
   -3.5241    2.1966    0.0000 O   0  0
    1.5448   -3.8862    0.0000 N   0  0
    0.1069   -3.8862    0.0000 C   0  0
    2.9793   -3.8862    0.0000 C   0  0
   -2.0862    3.8586    0.0000 C   0  0  2  0  0  0
   -0.6517    3.8586    0.0000 C   0  0
   -3.5241    3.8552    0.0000 O   0  0
   -0.6138   -3.4690    0.0000 O   0  0
    0.1069   -4.7138    0.0000 O   0  0
    2.9793   -4.7138    0.0000 O   0  0
    3.7000   -3.4690    0.0000 O   0  0
   -2.0862    4.6828    0.0000 O   0  0
   -0.6552    4.6897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  1
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 18 14  1  1
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  1  6
 23 28  1  0
 23 29  1  6
 24 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  1
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  6
 32 39  1  0
  5  7  1  0
  9 10  1  0
 24 28  1  0
 26 31  1  0
M  CHG  2   3   1  16  -1
M  END
> <Source_Id>
C08540

> <Synonyms>
Betanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betanin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C(=O)[O-])\[N+](=C/C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)\c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5557

> <Molecular_Formula>
C24H26N2O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.143493

$$$$

  SciTegic01210910582D

 50 54  0  0  0  0            999 V2000
    1.2069   -0.1483    0.0000 C   0  0
    1.2138    0.6759    0.0000 C   0  0
    1.9897   -0.4069    0.0000 N   0  3
    0.4862   -0.5517    0.0000 C   0  0
    2.0000    0.9310    0.0000 C   0  0
    0.5034    1.0966    0.0000 C   0  0
    2.4828    0.2586    0.0000 C   0  0  1  0  0  0
    1.9897   -1.2379    0.0000 C   0  0
   -0.2207   -0.1345    0.0000 C   0  0
   -0.2138    0.6897    0.0000 C   0  0
    3.3103    0.2621    0.0000 C   0  0
    2.7069   -1.6552    0.0000 C   0  0
   -0.9414   -0.5379    0.0000 O   0  0
   -0.9241    1.1138    0.0000 O   0  0
    3.7241    0.9793    0.0000 O   0  0
    3.7241   -0.4586    0.0000 O   0  5
    2.7069   -2.4862    0.0000 C   0  0
   -0.9207    1.9414    0.0000 C   0  0  1  0  0  0
    1.9862   -2.8966    0.0000 C   0  0
    3.4241   -2.8966    0.0000 C   0  0
   -1.6414    2.3552    0.0000 C   0  0  2  0  0  0
   -0.2069    2.3552    0.0000 O   0  0
    1.9862   -3.7276    0.0000 C   0  0  2  0  0  0
    3.4241   -3.7276    0.0000 C   0  0
   -2.3621    1.9379    0.0000 O   0  0
   -1.6414    3.1793    0.0000 C   0  0  2  0  0  0
   -0.2069    3.1828    0.0000 C   0  0  1  0  0  0
    2.7069   -4.1448    0.0000 N   0  0
    1.2690   -4.1448    0.0000 C   0  0
    4.1414   -4.1448    0.0000 C   0  0
   -3.0793    1.5241    0.0000 C   0  0  2  0  0  0
   -0.9241    3.6000    0.0000 C   0  0  1  0  0  0
   -2.3621    3.5966    0.0000 O   0  0
    0.5103    3.6000    0.0000 C   0  0
    0.5483   -3.7276    0.0000 O   0  0
    1.2690   -4.9724    0.0000 O   0  0
    4.1414   -4.9724    0.0000 O   0  0
    4.8621   -3.7276    0.0000 O   0  0
   -3.7966    1.9379    0.0000 O   0  0
   -3.0793    0.6931    0.0000 C   0  0  1  0  0  0
   -0.9241    4.4241    0.0000 O   0  0
    0.5069    4.4276    0.0000 O   0  0
   -4.5172    1.5241    0.0000 C   0  0  1  0  0  0
   -3.7966    0.2828    0.0000 C   0  0  2  0  0  0
   -2.3621    0.2828    0.0000 O   0  0
   -4.5172    0.6931    0.0000 C   0  0  2  0  0  0
   -5.2345    1.9414    0.0000 C   0  0
   -3.7966   -0.5483    0.0000 O   0  0
   -5.2345    0.2793    0.0000 O   0  0
   -5.9552    1.5241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  1
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 18 14  1  1
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  6
 21 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  6
 24 30  1  0
 31 25  1  1
 26 32  1  0
 26 33  1  1
 27 34  1  1
 29 35  1  0
 29 36  2  0
 30 37  1  0
 30 38  2  0
 31 39  1  0
 31 40  1  0
 32 41  1  6
 34 42  1  0
 39 43  1  0
 40 44  1  0
 40 45  1  6
 43 46  1  0
 43 47  1  1
 44 48  1  1
 46 49  1  6
 47 50  1  0
  5  7  1  0
  9 10  1  0
 24 28  1  0
 27 32  1  0
 44 46  1  0
M  CHG  2   3   1  16  -1
M  END
> <Source_Id>
C08541

> <Synonyms>
Bougainvillein-r-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bougainvillein-r-I

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc4C[C@@H](C(=O)[O-])\[N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)\c4cc3O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5558

> <Molecular_Formula>
C30H36N2O18

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.196318

$$$$

  SciTegic01210910582D

 64 69  0  0  0  0            999 V2000
    2.1138    0.3069    0.0000 C   0  0
    2.1207    1.1310    0.0000 C   0  0
    2.8966    0.0483    0.0000 N   0  3
    1.3931   -0.0966    0.0000 C   0  0
    2.9069    1.3862    0.0000 C   0  0
    1.4103    1.5517    0.0000 C   0  0
    3.3897    0.7138    0.0000 C   0  0  1  0  0  0
    2.8966   -0.7828    0.0000 C   0  0
    0.6862    0.3207    0.0000 C   0  0
    0.6931    1.1448    0.0000 C   0  0
    4.2172    0.7172    0.0000 C   0  0
    3.6138   -1.2000    0.0000 C   0  0
   -0.0345   -0.0828    0.0000 O   0  0
   -0.0172    1.5690    0.0000 O   0  0
    4.6310    1.4345    0.0000 O   0  0
    4.6310   -0.0034    0.0000 O   0  5
    3.6138   -2.0310    0.0000 C   0  0
   -0.0138    2.3966    0.0000 C   0  0  1  0  0  0
    2.8931   -2.4414    0.0000 C   0  0
    4.3310   -2.4414    0.0000 C   0  0
   -0.7345    2.8103    0.0000 C   0  0  2  0  0  0
    0.7000    2.8103    0.0000 O   0  0
    2.8931   -3.2724    0.0000 C   0  0  2  0  0  0
    4.3310   -3.2724    0.0000 C   0  0
   -1.4552    2.3931    0.0000 O   0  0
   -0.7345    3.6345    0.0000 C   0  0  2  0  0  0
    0.7000    3.6379    0.0000 C   0  0  1  0  0  0
    3.6138   -3.6897    0.0000 N   0  0
    2.1759   -3.6897    0.0000 C   0  0
    5.0483   -3.6897    0.0000 C   0  0
   -2.1724    1.9793    0.0000 C   0  0  1  0  0  0
   -0.0172    4.0552    0.0000 C   0  0  1  0  0  0
   -1.4552    4.0517    0.0000 O   0  0
    1.4172    4.0552    0.0000 C   0  0
    1.4552   -3.2724    0.0000 O   0  0
    2.1759   -4.5172    0.0000 O   0  0
    5.0483   -4.5172    0.0000 O   0  0
    5.7690   -3.2724    0.0000 O   0  0
   -2.1724    1.1483    0.0000 C   0  0  1  0  0  0
   -2.8897    2.3931    0.0000 O   0  0
   -0.0172    4.8793    0.0000 O   0  0
    1.4138    4.8828    0.0000 O   0  0
   -2.8897    0.7379    0.0000 C   0  0  2  0  0  0
   -1.4552    0.7379    0.0000 O   0  0
   -3.6103    1.9793    0.0000 C   0  0  1  0  0  0
   -3.6103    1.1483    0.0000 C   0  0  1  0  0  0
   -2.8897   -0.0931    0.0000 O   0  0
   -1.4586   -0.0828    0.0000 C   0  0
   -4.3276    2.3966    0.0000 C   0  0
   -4.3276    0.7345    0.0000 O   0  0
   -2.1690   -0.4897    0.0000 C   0  0
   -0.7448   -0.4931    0.0000 O   0  0
   -5.0483    1.9793    0.0000 O   0  0
   -4.3276    3.2241    0.0000 O   0  0
   -2.1690   -1.3103    0.0000 C   0  0
   -2.8828   -1.7172    0.0000 C   0  0
   -2.8862   -2.5414    0.0000 C   0  0
   -3.5931   -1.3069    0.0000 C   0  0
   -3.5966   -2.9483    0.0000 C   0  0
   -4.3035   -1.7138    0.0000 C   0  0
   -4.3069   -2.5345    0.0000 C   0  0
   -3.6000   -3.7690    0.0000 O   0  0
   -5.0276   -2.9414    0.0000 O   0  0
   -4.3172   -4.1759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  1
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 18 14  1  1
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  6
 21 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  6
 24 30  1  0
 31 25  1  1
 26 32  1  0
 26 33  1  1
 27 34  1  1
 29 35  1  0
 29 36  2  0
 30 37  1  0
 30 38  2  0
 31 39  1  0
 31 40  1  0
 32 41  1  6
 34 42  1  0
 39 43  1  0
 39 44  1  6
 40 45  1  0
 43 46  1  0
 43 47  1  1
 44 48  1  0
 45 49  1  1
 46 50  1  6
 48 51  1  0
 48 52  2  0
 49 53  1  0
 49 54  2  0
 51 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  2  0
 58 60  1  0
 59 61  1  0
 59 62  1  0
 61 63  1  0
 62 64  1  0
  5  7  1  0
  9 10  1  0
 24 28  1  0
 27 32  1  0
 45 46  1  0
 60 61  2  0
M  CHG  2   3   1  16  -1
M  END
> <Source_Id>
C08542

> <Synonyms>
Celosianin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Celosianin II

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3Oc4cc5C[C@@H](C(=O)[O-])\[N+](=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)\c5cc4O)C(=O)O)ccc1O

> <MMDid>
5559

> <Molecular_Formula>
C40H42N2O22

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.222928

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.7345   -0.8862    0.0000 C   0  0
    0.0103   -1.2897    0.0000 C   0  0
    1.4448   -1.3035    0.0000 C   0  0
    0.7379   -0.0586    0.0000 C   0  0
    0.0034   -2.1207    0.0000 C   0  0  2  0  0  0
    1.4379   -2.1310    0.0000 C   0  0
    0.0241    0.3586    0.0000 C   0  0
    0.7207   -2.5414    0.0000 N   0  0
   -0.7172   -2.5310    0.0000 C   0  0
    2.1483   -2.5552    0.0000 C   0  0
    0.0172    1.1931    0.0000 N   0  0
   -1.4276   -2.1069    0.0000 O   0  0
   -0.7276   -3.3586    0.0000 O   0  0
    2.1379   -3.3828    0.0000 O   0  0
    2.8690   -2.1448    0.0000 O   0  0
    0.5034    1.8621    0.0000 C   0  0  1  0  0  0
    0.0172    2.5310    0.0000 C   0  0
    1.3310    1.8655    0.0000 C   0  0
   -0.7690    2.2724    0.0000 C   0  0
    1.7379    1.1483    0.0000 O   0  0
    1.7379    2.5862    0.0000 O   0  0
   -1.4828    2.6897    0.0000 C   0  0
   -0.7690    1.4483    0.0000 C   0  0
   -2.2000    2.2724    0.0000 C   0  0
   -1.4828    1.0310    0.0000 C   0  0
   -2.2000    1.4448    0.0000 C   0  0
   -2.9207    2.6897    0.0000 O   0  0
   -2.9207    1.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
  6  8  1  0
 25 26  2  0
M  END
> <Source_Id>
C08543

> <Synonyms>
Dopaxanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dopaxanthin

> <Canonical_Smiles>
OC(=O)[C@H](Cc1ccc(O)c(O)c1)\N=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O

> <MMDid>
5560

> <Molecular_Formula>
C18H18N2O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.106318

$$$$

  SciTegic01210910582D

 39 42  0  0  0  0            999 V2000
    0.5414    1.4448    0.0000 C   0  0
    1.3241    1.1862    0.0000 N   0  3
    0.5483    2.2690    0.0000 C   0  0
   -0.1793    1.0414    0.0000 C   0  0
    1.8172    1.8517    0.0000 C   0  0  1  0  0  0
    1.3241    0.3552    0.0000 C   0  0
    1.3345    2.5241    0.0000 C   0  0
   -0.1621    2.6897    0.0000 C   0  0
   -0.8862    1.4586    0.0000 C   0  0
    2.6448    1.8552    0.0000 C   0  0
    2.0414   -0.0621    0.0000 C   0  0
   -0.8793    2.2828    0.0000 C   0  0
   -1.6069    1.0552    0.0000 O   0  0
    3.0586    2.5724    0.0000 O   0  0
    3.0586    1.1345    0.0000 O   0  5
    2.0414   -0.8931    0.0000 C   0  0
   -1.6000    2.6966    0.0000 O   0  0
   -2.3172    0.6345    0.0000 C   0  0  2  0  0  0
    1.3207   -1.3035    0.0000 C   0  0
    2.7586   -1.3035    0.0000 C   0  0
   -3.0379    1.0345    0.0000 O   0  0
   -2.3000   -0.1966    0.0000 C   0  0  1  0  0  0
    1.3207   -2.1345    0.0000 C   0  0  2  0  0  0
    2.7586   -2.1345    0.0000 C   0  0
   -3.7483    0.6069    0.0000 C   0  0  1  0  0  0
   -3.0069   -0.6207    0.0000 C   0  0  2  0  0  0
   -1.5724   -0.6000    0.0000 O   0  0
    2.0414   -2.5517    0.0000 N   0  0
    0.6034   -2.5517    0.0000 C   0  0
    3.4759   -2.5517    0.0000 C   0  0
   -3.7379   -0.2207    0.0000 C   0  0  2  0  0  0
   -4.4759    1.0069    0.0000 C   0  0
   -2.9931   -1.4517    0.0000 O   0  0
   -0.1172   -2.1345    0.0000 O   0  0
    0.6034   -3.3793    0.0000 O   0  0
    3.4759   -3.3793    0.0000 O   0  0
    4.1966   -2.1345    0.0000 O   0  0
   -4.4448   -0.6448    0.0000 O   0  0
   -5.1862    0.5793    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 18 13  1  1
 16 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  1  6
 23 28  1  0
 23 29  1  6
 24 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  1
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  6
 32 39  1  0
  5  7  1  0
  9 12  1  0
 24 28  1  0
 26 31  1  0
M  CHG  2   2   1  15  -1
M  END
> <Source_Id>
C08544

> <Synonyms>
Gomphrenin-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gomphrenin-I

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C(=O)[O-])/[N+]/3=C\C=C\4/C[C@H](NC(=C4)C(=O)O)C(=O)O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5561

> <Molecular_Formula>
C24H26N2O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.143493

$$$$

  SciTegic01210910582D

 44 46  0  0  0  0            999 V2000
   -1.4448   -0.0517    0.0000 C   0  0  2  0  0  0
   -1.0138   -0.0552    0.0000 C   0  0  2  0  0  0
   -1.7966    0.2000    0.0000 O   0  0
   -1.5793   -0.4655    0.0000 C   0  0
   -0.6621    0.1966    0.0000 O   0  0
   -0.8793   -0.4655    0.0000 C   0  0
   -2.1448   -0.0517    0.0000 C   0  0  2  0  0  0
   -2.0103   -0.4655    0.0000 C   0  0
   -0.3138   -0.0552    0.0000 C   0  0  2  0  0  0
   -0.4483   -0.4655    0.0000 C   0  0
   -2.5207    0.1621    0.0000 C   0  0  2  0  0  0
    0.0586    0.1586    0.0000 C   0  0  1  0  0  0
   -2.8931   -0.0517    0.0000 C   0  0
   -2.5207    0.5931    0.0000 O   0  0
    0.4310   -0.0552    0.0000 C   0  0
    0.0586    0.5897    0.0000 O   0  0
   -3.2655    0.1621    0.0000 C   0  0
    0.8069    0.1586    0.0000 C   0  0
   -3.6379   -0.0517    0.0000 C   0  0
    1.1793   -0.0552    0.0000 C   0  0
   -4.0138    0.1621    0.0000 C   0  0  2  0  0  0
    1.5517    0.1586    0.0000 C   0  0
   -4.3862   -0.0517    0.0000 C   0  0
   -4.0138    0.5931    0.0000 O   0  0
    1.9276   -0.0552    0.0000 C   0  0
   -4.7586    0.1621    0.0000 C   0  0
    2.3000    0.1586    0.0000 C   0  0
   -5.1310   -0.0517    0.0000 C   0  0
    2.6724   -0.0552    0.0000 C   0  0
   -5.5069    0.1621    0.0000 C   0  0
    3.0448    0.1586    0.0000 C   0  0
   -5.8793   -0.0517    0.0000 C   0  0
    3.4207   -0.0552    0.0000 C   0  0
   -6.2517    0.1621    0.0000 C   0  0
    3.7931    0.1586    0.0000 C   0  0
    4.1655   -0.0552    0.0000 C   0  0
    4.5414    0.1586    0.0000 C   0  0
    4.9138   -0.0552    0.0000 C   0  0
    5.2621    0.1966    0.0000 C   0  0
    5.0448   -0.4655    0.0000 C   0  0
    5.6138   -0.0552    0.0000 C   0  0  1  0  0  0
    5.4759   -0.4655    0.0000 O   0  0
    4.7931   -0.8138    0.0000 O   0  0
    6.0241    0.0759    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  7  3  1  6
  4  8  1  0
  9  5  1  1
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  6
 13 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 40 43  2  0
 41 44  1  6
  7  8  1  0
  9 10  1  0
 41 42  1  0
M  END
> <Source_Id>
C08545

> <Synonyms>
Squamocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Squamocin

> <Canonical_Smiles>
CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O

> <MMDid>
5562

> <Molecular_Formula>
C37H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.480855

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    0.6586    0.3103    0.0000 C   0  0
   -0.0586   -0.1034    0.0000 O   0  0
    1.3759   -0.1034    0.0000 C   0  0
    0.6586    1.1379    0.0000 O   0  0
   -0.7793    0.3103    0.0000 C   0  0
    2.0966    0.3103    0.0000 C   0  0
    1.3759   -0.9310    0.0000 C   0  0
   -1.4966   -0.1034    0.0000 C   0  0
    2.8103   -0.1034    0.0000 C   0  0
   -2.2172    0.3103    0.0000 C   0  0
   -1.4966   -0.9310    0.0000 C   0  0
   -2.9310   -0.1034    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C08546

> <Synonyms>
Tiglyl tiglate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tiglyl tiglate

> <Canonical_Smiles>
C\C=C(/C)\COC(=O)\C(=C\C)\C

> <MMDid>
5563

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 52 56  0  0  0  0            999 V2000
    2.1517    1.0862    0.0000 C   0  0
    2.7897    0.8759    0.0000 N   0  3
    2.1586    1.7552    0.0000 C   0  0
    1.5655    0.7586    0.0000 C   0  0
    3.1897    1.4172    0.0000 C   0  0  1  0  0  0
    2.7897    0.2000    0.0000 C   0  0
    2.7966    1.9621    0.0000 C   0  0
    1.5793    2.0966    0.0000 C   0  0
    0.9897    1.0966    0.0000 C   0  0
    3.8655    1.4207    0.0000 C   0  0
    3.3724   -0.1414    0.0000 C   0  0
    0.9966    1.7655    0.0000 C   0  0
    0.4034    0.7690    0.0000 O   0  0
    4.2000    2.0035    0.0000 O   0  0
    4.2000    0.8310    0.0000 O   0  5
    3.3724   -0.8172    0.0000 C   0  0
    0.4103    2.1069    0.0000 O   0  0
   -0.1724    0.4276    0.0000 C   0  0  2  0  0  0
    2.7862   -1.1517    0.0000 C   0  0
    3.9552   -1.1517    0.0000 C   0  0
   -0.7586    0.7517    0.0000 O   0  0
   -0.1586   -0.2483    0.0000 C   0  0  1  0  0  0
    2.7862   -1.8276    0.0000 C   0  0  2  0  0  0
    3.9552   -1.8276    0.0000 C   0  0
   -1.3379    0.4069    0.0000 C   0  0  1  0  0  0
   -0.7345   -0.5931    0.0000 C   0  0  2  0  0  0
    0.4345   -0.5759    0.0000 O   0  0
    3.3724   -2.1655    0.0000 N   0  0
    2.2034   -2.1655    0.0000 C   0  0
    4.5414   -2.1655    0.0000 C   0  0
   -1.3276   -0.2690    0.0000 C   0  0  2  0  0  0
   -1.9276    0.7310    0.0000 C   0  0
   -0.7241   -1.2724    0.0000 O   0  0
    1.6172   -1.8276    0.0000 O   0  0
    2.2034   -2.8414    0.0000 O   0  0
    4.5414   -2.8414    0.0000 O   0  0
    5.1276   -1.8276    0.0000 O   0  0
   -1.9035   -0.6138    0.0000 O   0  0
   -2.5035    0.3862    0.0000 O   0  0
   -3.0897    0.7069    0.0000 C   0  0
   -3.6621    0.3621    0.0000 C   0  0
   -3.0931    1.3793    0.0000 O   0  0
   -4.2517    0.6862    0.0000 C   0  0
   -4.8241    0.3379    0.0000 C   0  0
   -5.4069    0.6759    0.0000 C   0  0
   -4.8207   -0.3345    0.0000 C   0  0
   -5.9897    0.3379    0.0000 C   0  0
   -5.4035   -0.6724    0.0000 C   0  0
   -5.9862   -0.3345    0.0000 C   0  0
   -6.5690    0.6724    0.0000 O   0  0
   -6.5690   -0.6690    0.0000 O   0  0
   -7.1483    0.3345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 18 13  1  1
 16 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  1  6
 23 28  1  0
 23 29  1  6
 24 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  1
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  6
 32 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 47 50  1  0
 49 51  1  0
 50 52  1  0
  5  7  1  0
  9 12  1  0
 24 28  1  0
 26 31  1  0
 48 49  2  0
M  CHG  2   2   1  15  -1
M  END
> <Source_Id>
C08547

> <Synonyms>
Gomphrenin-V

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gomphrenin-V

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C(=O)[O-])/[N+]/4=C\C=C\5/C[C@H](NC(=C5)C(=O)O)C(=O)O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O

> <MMDid>
5564

> <Molecular_Formula>
C34H34N2O16

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.190838

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.9034   -1.8207    0.0000 C   0  0  2  0  0  0
   -0.1828   -2.2379    0.0000 N   0  0
   -0.9034   -0.9897    0.0000 C   0  0
   -1.6207   -2.2379    0.0000 C   0  0
    0.5345   -1.8207    0.0000 C   0  0
   -0.1828   -0.5793    0.0000 C   0  0
   -2.3414   -1.8207    0.0000 O   0  0
   -1.6207   -3.0655    0.0000 O   0  0
    0.5345   -0.9897    0.0000 C   0  0
    1.2517   -2.2379    0.0000 C   0  0
   -0.1828    0.2517    0.0000 C   0  0
    1.2517   -3.0655    0.0000 O   0  0
    1.9724   -1.8207    0.0000 O   0  0
   -0.9000    0.6690    0.0000 C   0  0
   -0.9000    1.5000    0.0000 N   0  0
   -0.1897    1.9172    0.0000 C   0  0  1  0  0  0
   -0.1897    2.7379    0.0000 C   0  0
    0.5241    1.5035    0.0000 C   0  0
    0.5241    3.1483    0.0000 C   0  0
    0.5207    0.6793    0.0000 O   0  0
    1.2379    1.9207    0.0000 O   0  0
    0.5241    3.9690    0.0000 C   0  0
    1.2379    4.3793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
  6  9  1  0
M  END
> <Source_Id>
C08548

> <Synonyms>
Humilixanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Humilixanthin

> <Canonical_Smiles>
OCCC[C@H](\N=C/C=C/1\C[C@@H](NC(=C1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
5565

> <Molecular_Formula>
C14H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.111403

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.5931    1.7000    0.0000 N   0  3
   -0.1000    2.3655    0.0000 C   0  0  1  0  0  0
   -0.5931    0.8690    0.0000 C   0  0
   -1.3759    1.9586    0.0000 C   0  0
   -0.5828    3.0379    0.0000 C   0  0
    0.7276    2.3690    0.0000 C   0  0
    0.1241    0.4517    0.0000 C   0  0
   -1.3690    2.7828    0.0000 C   0  0
    1.1414    3.0862    0.0000 O   0  0
    1.1414    1.6483    0.0000 O   0  5
    0.1241   -0.3793    0.0000 C   0  0
   -0.5966   -0.7897    0.0000 C   0  0
    0.8414   -0.7897    0.0000 C   0  0
   -0.5966   -1.6207    0.0000 C   0  0  2  0  0  0
    0.8414   -1.6207    0.0000 C   0  0
    0.1241   -2.0379    0.0000 N   0  0
   -1.3138   -2.0379    0.0000 C   0  0
    1.5586   -2.0379    0.0000 C   0  0
   -2.0345   -1.6207    0.0000 O   0  0
   -1.3138   -2.8655    0.0000 O   0  0
    1.5586   -2.8655    0.0000 O   0  0
    2.2793   -1.6207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  2  0
  5  8  1  0
 15 16  1  0
M  CHG  2   1   1  10  -1
M  END
> <Source_Id>
C08549

> <Synonyms>
Indicaxanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indicaxanthin

> <Canonical_Smiles>
OC(=O)[C@@H]1C\C(=C/C=[N+]\2/CCC[C@H]2C(=O)[O-])\C=C(N1)C(=O)O

> <MMDid>
5566

> <Molecular_Formula>
C14H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.100838

$$$$

  SciTegic01210910582D

 61 65  0  0  0  0            999 V2000
    0.7862   -0.9655    0.0000 C   0  0
    1.5310   -1.2103    0.0000 N   0  3
    0.7931   -0.1828    0.0000 C   0  0
    0.1000   -1.3483    0.0000 C   0  0
    2.0000   -0.5793    0.0000 C   0  0  1  0  0  0
    1.5310   -2.0035    0.0000 C   0  0
    1.5379    0.0621    0.0000 C   0  0
    0.1172    0.2172    0.0000 C   0  0
   -0.5724   -0.9517    0.0000 C   0  0
    2.7862   -0.5759    0.0000 C   0  0
    2.2103   -2.4000    0.0000 C   0  0
   -0.5655   -0.1690    0.0000 C   0  0
   -1.2586   -1.3345    0.0000 O   0  0
    3.1793    0.1069    0.0000 O   0  0
    3.1793   -1.2621    0.0000 O   0  5
    2.2103   -3.1897    0.0000 C   0  0
   -1.2414    0.2345    0.0000 O   0  0
    1.5276   -3.5793    0.0000 C   0  0
    2.8931   -3.5793    0.0000 C   0  0
   -1.2379    1.0207    0.0000 C   0  0  1  0  0  0
    1.5276   -4.3690    0.0000 C   0  0  2  0  0  0
    2.8931   -4.3690    0.0000 C   0  0
   -1.9241    1.4138    0.0000 C   0  0  2  0  0  0
   -0.5586    1.4138    0.0000 O   0  0
    2.2103   -4.7655    0.0000 N   0  0
    0.8448   -4.7655    0.0000 C   0  0
    3.5759   -4.7655    0.0000 C   0  0
   -2.6103    1.0172    0.0000 O   0  0
   -1.9241    2.2000    0.0000 C   0  0  2  0  0  0
   -0.5586    2.2034    0.0000 C   0  0  1  0  0  0
    0.1586   -4.3690    0.0000 O   0  0
    0.8448   -5.5552    0.0000 O   0  0
    3.5759   -5.5552    0.0000 O   0  0
    4.2621   -4.3690    0.0000 O   0  0
   -3.2931    0.6241    0.0000 C   0  0  2  0  0  0
   -1.2414    2.6000    0.0000 C   0  0  1  0  0  0
   -2.6103    2.5966    0.0000 O   0  0
    0.1241    2.6000    0.0000 C   0  0
   -3.9724    1.0172    0.0000 O   0  0
   -3.2931   -0.1655    0.0000 C   0  0  1  0  0  0
   -1.2414    3.3828    0.0000 O   0  0
    0.1207    3.3897    0.0000 O   0  0
   -4.6586    0.6241    0.0000 C   0  0  1  0  0  0
   -3.9724   -0.5552    0.0000 C   0  0  2  0  0  0
   -2.6103   -0.5552    0.0000 O   0  0
    0.7966    3.7828    0.0000 C   0  0
   -4.6586   -0.1655    0.0000 C   0  0  2  0  0  0
   -5.3414    1.0207    0.0000 C   0  0
   -3.9724   -1.3448    0.0000 O   0  0
    1.4724    3.3931    0.0000 C   0  0
    0.7897    4.5655    0.0000 O   0  0
   -5.3414   -0.5586    0.0000 O   0  0
   -6.0276    0.6241    0.0000 O   0  0
   -5.3483    1.8069    0.0000 O   0  0
    2.1517    3.7862    0.0000 C   0  0  2  0  0  0
    2.8276    3.3966    0.0000 C   0  0
    2.7034    4.3448    0.0000 C   0  0
    1.5931    4.3448    0.0000 O   0  0
    3.5069    3.7897    0.0000 C   0  0
    4.1828    3.4000    0.0000 O   0  0
    3.5000    4.5724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 16 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  6
 22 27  1  0
 23 28  1  6
 23 29  1  0
 24 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  2  0
 35 28  1  1
 29 36  1  0
 29 37  1  1
 30 38  1  1
 35 39  1  0
 35 40  1  0
 36 41  1  6
 38 42  1  0
 39 43  1  0
 40 44  1  0
 40 45  1  6
 42 46  1  0
 43 47  1  0
 43 48  1  1
 44 49  1  1
 46 50  1  0
 46 51  2  0
 47 52  1  6
 48 53  1  0
 48 54  2  0
 50 55  1  0
 55 56  1  0
 55 57  1  1
 55 58  1  6
 56 59  1  0
 59 60  1  0
 59 61  2  0
  5  7  1  0
  9 12  1  0
 22 25  1  0
 30 36  1  0
 44 47  1  0
M  CHG  2   2   1  15  -1
M  END
> <Source_Id>
C08550

> <Synonyms>
Iresinin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iresinin I

> <Canonical_Smiles>
C[C@@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C(=O)[O-])\[N+](=C/C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)\c3cc2O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H](O)[C@@H]1O

> <MMDid>
5567

> <Molecular_Formula>
C36H42N2O23

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.217843

$$$$

  SciTegic01210910582D

 39 42  0  0  0  0            999 V2000
    0.0448    0.1103    0.0000 C   0  0
    0.0517    0.9345    0.0000 C   0  0
    0.8276   -0.1483    0.0000 N   0  3
   -0.6759   -0.2931    0.0000 C   0  0
    0.8379    1.1897    0.0000 C   0  0
   -0.6586    1.3552    0.0000 C   0  0
    1.3207    0.5172    0.0000 C   0  0  1  0  0  0
    0.8276   -0.9793    0.0000 C   0  0
   -1.3828    0.1241    0.0000 C   0  0
   -1.3759    0.9483    0.0000 C   0  0
    2.1483    0.5207    0.0000 C   0  0
    1.5448   -1.3966    0.0000 C   0  0
   -2.1034   -0.2793    0.0000 O   0  0
   -2.0862    1.3724    0.0000 O   0  0
    2.5621    1.2379    0.0000 O   0  0
    2.5621   -0.2000    0.0000 O   0  5
    1.5448   -2.2276    0.0000 C   0  0
   -2.0828    2.2000    0.0000 C   0  0  2  0  0  0
    0.8241   -2.6379    0.0000 C   0  0
    2.2621   -2.6379    0.0000 C   0  0
   -1.3690    2.6138    0.0000 O   0  0
   -2.8034    2.6138    0.0000 C   0  0  1  0  0  0
    0.8241   -3.4690    0.0000 C   0  0  1  0  0  0
    2.2621   -3.4690    0.0000 C   0  0
   -1.3690    3.4414    0.0000 C   0  0  1  0  0  0
   -2.8034    3.4379    0.0000 C   0  0  2  0  0  0
   -3.5241    2.1966    0.0000 O   0  0
    1.5448   -3.8862    0.0000 N   0  0
    0.1069   -3.8862    0.0000 C   0  0
    2.9793   -3.8862    0.0000 C   0  0
   -2.0862    3.8586    0.0000 C   0  0  2  0  0  0
   -0.6517    3.8586    0.0000 C   0  0
   -3.5241    3.8552    0.0000 O   0  0
   -0.6138   -3.4690    0.0000 O   0  0
    0.1069   -4.7138    0.0000 O   0  0
    2.9793   -4.7138    0.0000 O   0  0
    3.7000   -3.4690    0.0000 O   0  0
   -2.0862    4.6828    0.0000 O   0  0
   -0.6552    4.6897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  1
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 18 14  1  1
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  1  6
 23 28  1  0
 23 29  1  1
 24 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  1
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  6
 32 39  1  0
  5  7  1  0
  9 10  1  0
 24 28  1  0
 26 31  1  0
M  CHG  2   3   1  16  -1
M  END
> <Source_Id>
C08551

> <Synonyms>
Isobetanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobetanin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C(=O)[O-])\[N+](=C/C=C/4\C[C@@H](NC(=C4)C(=O)O)C(=O)O)\c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5568

> <Molecular_Formula>
C24H26N2O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.143493

$$$$

  SciTegic01210910582D

 52 56  0  0  0  0            999 V2000
    2.4241    0.4103    0.0000 C   0  0
    2.4276    1.0345    0.0000 C   0  0
    3.0103    0.2172    0.0000 N   0  3
    1.8793    0.1069    0.0000 C   0  0
    3.0207    1.2241    0.0000 C   0  0
    1.8931    1.3483    0.0000 C   0  0
    3.3862    0.7172    0.0000 C   0  0  1  0  0  0
    3.0103   -0.4103    0.0000 C   0  0
    1.3448    0.4207    0.0000 C   0  0
    1.3517    1.0448    0.0000 C   0  0
    4.0103    0.7207    0.0000 C   0  0
    3.5517   -0.7241    0.0000 C   0  0
    0.8034    0.1172    0.0000 O   0  0
    0.2862    1.4862    0.0000 O   0  0
    4.3207    1.2621    0.0000 O   0  0
    4.3207    0.1759    0.0000 O   0  5
    3.5517   -1.3517    0.0000 C   0  0
   -0.6379    1.0828    0.0000 C   0  0  2  0  0  0
    3.0103   -1.6586    0.0000 C   0  0
    4.0931   -1.6586    0.0000 C   0  0
   -1.1828    1.3828    0.0000 O   0  0
   -0.6241    0.4552    0.0000 C   0  0  1  0  0  0
    3.0103   -2.2862    0.0000 C   0  0  2  0  0  0
    4.0931   -2.2862    0.0000 C   0  0
   -1.7138    1.0621    0.0000 C   0  0  1  0  0  0
   -1.1586    0.1379    0.0000 C   0  0  2  0  0  0
   -0.0759    0.1517    0.0000 O   0  0
    3.5517   -2.6000    0.0000 N   0  0
    2.4724   -2.6000    0.0000 C   0  0
    4.6345   -2.6000    0.0000 C   0  0
   -1.7103    0.4379    0.0000 C   0  0  2  0  0  0
   -2.2655    1.3655    0.0000 C   0  0
   -1.1483   -0.4897    0.0000 O   0  0
    1.9276   -2.2862    0.0000 O   0  0
    2.4724   -3.2241    0.0000 O   0  0
    4.6345   -3.2241    0.0000 O   0  0
    5.1759   -2.2862    0.0000 O   0  0
   -2.2414    0.1172    0.0000 O   0  0
   -2.7966    1.0483    0.0000 O   0  0
   -3.3414    1.3414    0.0000 C   0  0
   -3.8724    1.0241    0.0000 C   0  0
   -3.3448    1.9655    0.0000 O   0  0
   -4.4138    1.3207    0.0000 C   0  0
   -4.9448    1.0000    0.0000 C   0  0
   -5.4862    1.3103    0.0000 C   0  0
   -4.9448    0.3793    0.0000 C   0  0
   -6.0276    1.0000    0.0000 C   0  0
   -5.4862    0.0655    0.0000 C   0  0
   -6.0241    0.3759    0.0000 C   0  0
   -6.5621    1.3069    0.0000 O   0  0
   -6.5621    0.0690    0.0000 O   0  0
   -7.1000    1.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  1  1
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 18 14  1  1
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 22 27  1  6
 23 28  1  0
 23 29  1  6
 24 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  1
 29 34  1  0
 29 35  2  0
 30 36  1  0
 30 37  2  0
 31 38  1  6
 32 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 47 50  1  0
 49 51  1  0
 50 52  1  0
  5  7  1  0
  9 10  1  0
 24 28  1  0
 26 31  1  0
 48 49  2  0
M  CHG  2   3   1  16  -1
M  END
> <Source_Id>
C08552

> <Synonyms>
Lampranthin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lampranthin II

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C(=O)[O-])\[N+](=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)\c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O

> <MMDid>
5569

> <Molecular_Formula>
C34H34N2O16

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.190838

$$$$

  SciTegic01210910582D

 41 40  0  0  0  0            999 V2000
    3.7517    0.4345    0.0000 C   0  0
    4.4759    0.8483    0.0000 C   0  0
    3.0310    0.8483    0.0000 C   0  0  1  0  0  0
    5.1448    0.6448    0.0000 C   0  0
    4.4759    1.7000    0.0000 O   0  0
    2.3103    0.4345    0.0000 C   0  0
    3.0310    1.6828    0.0000 O   0  0
    5.5207    0.0103    0.0000 C   0  0
    1.5897    0.8483    0.0000 C   0  0
    5.2310   -0.6207    0.0000 C   0  0
    0.9138    0.3379    0.0000 C   0  0
    4.5241   -0.9138    0.0000 C   0  0
    0.1414    0.8483    0.0000 C   0  0
    3.8034   -0.4966    0.0000 C   0  0
   -0.5759    0.4345    0.0000 C   0  0
    3.0793   -0.9138    0.0000 C   0  0  2  0  0  0
   -1.3000    0.8483    0.0000 C   0  0
    2.3621   -0.4966    0.0000 C   0  0
    3.0793   -1.7448    0.0000 O   0  0
   -2.0207    0.4345    0.0000 C   0  0
   -1.3000    1.6828    0.0000 O   0  0
    1.6379   -0.9138    0.0000 C   0  0
   -2.7448    0.8483    0.0000 C   0  0  1  0  0  0
    0.9138   -0.4966    0.0000 C   0  0
    1.6379   -1.7448    0.0000 O   0  0
   -3.4138    0.3379    0.0000 C   0  0
   -2.7448    1.6828    0.0000 O   0  0
    0.1931   -0.9138    0.0000 C   0  0
   -4.1862    0.8483    0.0000 C   0  0
   -0.5276   -0.4966    0.0000 C   0  0
   -4.9069    0.4345    0.0000 C   0  0
   -1.2483   -0.9138    0.0000 C   0  0
   -5.6310    0.8483    0.0000 C   0  0
   -1.9724   -0.4966    0.0000 C   0  0
   -6.3483    0.4345    0.0000 C   0  0
   -2.6931   -0.9138    0.0000 C   0  0  2  0  0  0
   -3.4138   -0.4966    0.0000 C   0  0
   -2.6931   -1.7448    0.0000 O   0  0
   -4.1345   -0.9138    0.0000 C   0  0
   -4.8586   -0.4966    0.0000 C   0  0
   -4.1345   -1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  1
 17 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 23 27  1  1
 24 28  1  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  1
 37 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <Source_Id>
C08553

> <Synonyms>
PM-Toxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PM-Toxin A

> <Canonical_Smiles>
CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)C

> <MMDid>
5570

> <Molecular_Formula>
C33H60O8

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.42882

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -0.1759   -0.7621    0.0000 C   0  0
   -0.8966   -1.1724    0.0000 C   0  0
    0.5414   -1.1724    0.0000 C   0  0
   -0.1759    0.0690    0.0000 C   0  0
   -0.8966   -2.0035    0.0000 C   0  0  3  0  0  0
    0.5414   -2.0035    0.0000 C   0  0
   -0.8931    0.4862    0.0000 C   0  0
   -0.1759   -2.4207    0.0000 N   0  0
   -1.6138   -2.4207    0.0000 C   0  0
    1.2586   -2.4207    0.0000 C   0  0
   -0.8931    1.3172    0.0000 N   0  0
   -2.3345   -2.0035    0.0000 O   0  0
   -1.6138   -3.2483    0.0000 O   0  0
    1.2586   -3.2483    0.0000 O   0  0
    1.9793   -2.0035    0.0000 O   0  0
   -0.1793    1.7345    0.0000 C   0  0  3  0  0  0
   -0.1793    2.5552    0.0000 C   0  0
    0.5310    1.3207    0.0000 C   0  0
    0.5310    2.9655    0.0000 C   0  0
    0.5276    0.4966    0.0000 O   0  0
    1.2448    1.7379    0.0000 O   0  0
    0.5310    3.7862    0.0000 S   0  0
    1.2448    4.1966    0.0000 C   0  0
   -0.1862    4.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  4
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  1  4
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
  6  8  1  0
M  END
> <Source_Id>
C08554

> <Synonyms>
Miraxanthin-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miraxanthin-I

> <Canonical_Smiles>
CS(=O)CCC(\N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
5571

> <Molecular_Formula>
C14H18N2O7S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.083474

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.1828   -0.5069    0.0000 C   0  0
   -0.9034   -0.9172    0.0000 C   0  0
    0.5345   -0.9172    0.0000 C   0  0
   -0.1828    0.3241    0.0000 C   0  0
   -0.9034   -1.7483    0.0000 C   0  0  3  0  0  0
    0.5345   -1.7483    0.0000 C   0  0
   -0.9000    0.7414    0.0000 C   0  0
   -0.1828   -2.1655    0.0000 N   0  0
   -1.6207   -2.1655    0.0000 C   0  0
    1.2517   -2.1655    0.0000 C   0  0
   -0.9000    1.5724    0.0000 N   0  0
   -2.3414   -1.7483    0.0000 O   0  0
   -1.6207   -2.9931    0.0000 O   0  0
    1.2517   -2.9931    0.0000 O   0  0
    1.9724   -1.7483    0.0000 O   0  0
   -0.1897    1.9897    0.0000 C   0  0  3  0  0  0
   -0.1897    2.8103    0.0000 C   0  0
    0.5241    1.5759    0.0000 C   0  0
    0.5241    3.2207    0.0000 C   0  0
    0.5207    0.7517    0.0000 O   0  0
    1.2379    1.9931    0.0000 O   0  0
    0.5241    4.0345    0.0000 O   0  0
    1.2379    2.8103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  4
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  1  4
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
  6  8  1  0
M  END
> <Source_Id>
C08555

> <Synonyms>
Miraxanthin-II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miraxanthin-II

> <Canonical_Smiles>
OC(=O)CC(\N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
5572

> <Molecular_Formula>
C13H14N2O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.075018

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.8138   -0.5379    0.0000 C   0  0
    0.0897   -0.9448    0.0000 C   0  0
    1.5241   -0.9586    0.0000 C   0  0
    0.8138    0.2862    0.0000 C   0  0
    0.0828   -1.7759    0.0000 C   0  0  3  0  0  0
    1.5172   -1.7862    0.0000 C   0  0
    0.1034    0.7034    0.0000 C   0  0
    0.7966   -2.1966    0.0000 N   0  0
   -0.6379   -2.1862    0.0000 C   0  0
    2.2276   -2.2103    0.0000 C   0  0
    0.0966    1.5379    0.0000 N   0  0
   -1.3483   -1.7621    0.0000 O   0  0
   -0.6483   -3.0138    0.0000 O   0  0
    2.2172   -3.0379    0.0000 O   0  0
    2.9483   -1.8000    0.0000 O   0  0
    0.5828    2.2069    0.0000 C   0  0
    0.0966    2.8759    0.0000 C   0  0
   -0.6897    2.6172    0.0000 C   0  0
   -1.4034    3.0345    0.0000 C   0  0
   -0.6897    1.7931    0.0000 C   0  0
   -2.1207    2.6172    0.0000 C   0  0
   -1.4034    1.3759    0.0000 C   0  0
   -2.1207    1.7897    0.0000 C   0  0
   -2.8414    1.3793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  4
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  6  8  1  0
 22 23  2  0
M  END
> <Source_Id>
C08556

> <Synonyms>
Miraxanthin-III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miraxanthin-III

> <Canonical_Smiles>
OC(=O)C1C\C(=C/C=N\CCc2ccc(O)cc2)\C=C(N1)C(=O)O

> <MMDid>
5573

> <Molecular_Formula>
C17H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.121573

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    0.9276   -0.6621    0.0000 C   0  0
    0.2034   -1.0690    0.0000 C   0  0
    1.6379   -1.0793    0.0000 C   0  0
    0.9276    0.1655    0.0000 C   0  0
    0.1966   -1.8966    0.0000 C   0  0  3  0  0  0
    1.6310   -1.9069    0.0000 C   0  0
    0.2172    0.5828    0.0000 C   0  0
    0.9103   -2.3207    0.0000 N   0  0
   -0.5241   -2.3069    0.0000 C   0  0
    2.3414   -2.3310    0.0000 C   0  0
    0.2103    1.4172    0.0000 N   0  0
   -1.2345   -1.8828    0.0000 O   0  0
   -0.5379   -3.1345    0.0000 O   0  0
    2.3310   -3.1621    0.0000 O   0  0
    3.0621   -1.9207    0.0000 O   0  0
    0.6966    2.0862    0.0000 C   0  0
    0.2103    2.7552    0.0000 C   0  0
   -0.5759    2.4966    0.0000 C   0  0
   -1.2897    2.9138    0.0000 C   0  0
   -0.5759    1.6724    0.0000 C   0  0
   -2.0069    2.4966    0.0000 C   0  0
   -1.2897    1.2552    0.0000 C   0  0
   -2.0069    1.6655    0.0000 C   0  0
   -2.7276    2.9138    0.0000 O   0  0
   -2.7276    1.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  4
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
  6  8  1  0
 22 23  2  0
M  END
> <Source_Id>
C08557

> <Synonyms>
Miraxanthin-V

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miraxanthin-V

> <Canonical_Smiles>
OC(=O)C1C\C(=C/C=N\CCc2ccc(O)c(O)c2)\C=C(N1)C(=O)O

> <MMDid>
5574

> <Molecular_Formula>
C17H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.116488

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    3.3069    0.2724    0.0000 C   0  0  2  0  0  0
    3.3966   -0.5310    0.0000 C   0  0  2  0  0  0
    4.0517    0.6000    0.0000 C   0  0
    2.6103    0.6793    0.0000 C   0  0
    4.1862   -0.6966    0.0000 C   0  0
    2.6931   -0.9345    0.0000 C   0  0
    4.5931    0.0000    0.0000 C   0  0
    4.2207    1.3966    0.0000 O   0  0
    1.9069    0.2724    0.0000 C   0  0
    1.9966   -0.5310    0.0000 C   0  0
    0.9103    0.2759    0.0000 C   0  0
    1.1862   -0.9897    0.0000 O   0  0
    1.1379   -0.2552    0.0000 O   0  0
    0.1793    0.7517    0.0000 C   0  0
   -0.5931    0.3586    0.0000 C   0  0
   -1.3172    0.8276    0.0000 O   0  0
   -2.1310    0.4414    0.0000 C   0  0  2  0  0  0
   -2.8207    0.8414    0.0000 O   0  0
   -2.1310   -0.3586    0.0000 C   0  0  1  0  0  0
   -3.5103    0.4414    0.0000 C   0  0  1  0  0  0
   -2.8207   -0.7483    0.0000 C   0  0  2  0  0  0
   -1.4414   -0.7483    0.0000 O   0  0
   -3.5103   -0.3586    0.0000 C   0  0  2  0  0  0
   -4.1966    0.8414    0.0000 C   0  0
   -2.8172   -1.5448    0.0000 O   0  0
   -4.1966   -0.7483    0.0000 O   0  0
   -4.8862    0.4448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  0
 20 24  1  1
 21 25  1  1
 23 26  1  6
 24 27  1  0
  5  7  1  0
 21 23  1  0
M  END
> <Source_Id>
C08558

> <Synonyms>
Tuberonic acid glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tuberonic acid glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC(=O)O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5575

> <Molecular_Formula>
C18H28O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.173335

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    0.0034    2.4345    0.0000 C   0  0
    0.0034    1.6172    0.0000 C   0  0  2  0  0  0
   -0.8000    2.6034    0.0000 O   0  0
    0.4103    3.1483    0.0000 C   0  0
   -0.7069    1.2000    0.0000 N   0  0
    0.7172    1.2034    0.0000 C   0  0
   -0.8897    3.4172    0.0000 N   0  0
   -0.1414    3.7552    0.0000 C   0  0
   -0.7069    0.3690    0.0000 C   0  0
    0.7138    0.3793    0.0000 O   0  0
    1.4276    1.6207    0.0000 O   0  0
   -0.1483    4.5759    0.0000 O   0  0
    0.0103   -0.0483    0.0000 C   0  0
    0.0103   -0.8793    0.0000 C   0  0
   -0.7103   -1.2897    0.0000 C   0  0
    0.7276   -1.2897    0.0000 C   0  0
   -0.7103   -2.1207    0.0000 C   0  0  2  0  0  0
    0.7276   -2.1207    0.0000 C   0  0
    0.0103   -2.5379    0.0000 N   0  0
   -1.4276   -2.5379    0.0000 C   0  0
    1.4448   -2.5379    0.0000 C   0  0
   -2.1483   -2.1207    0.0000 O   0  0
   -1.4276   -3.3655    0.0000 O   0  0
    1.4448   -3.3655    0.0000 O   0  0
    2.1655   -2.1207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  1  0
 17 20  1  6
 18 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 21 25  2  0
  7  8  2  0
 18 19  1  0
M  END
> <Source_Id>
C08559

> <Synonyms>
Musca-aurin-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Musca-aurin-I

> <Canonical_Smiles>
OC(=O)[C@@H](\N=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O)c2onc(O)c2

> <MMDid>
5576

> <Molecular_Formula>
C14H13N3O8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.070267

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   -0.5931    2.1069    0.0000 C   0  0
   -1.3103    2.5172    0.0000 C   0  0
    0.1931    2.3586    0.0000 C   0  0
   -0.5931    1.2793    0.0000 C   0  0
   -2.0310    2.1069    0.0000 C   0  0
    0.6724    1.6931    0.0000 C   0  0  2  0  0  0
   -1.3103    0.8586    0.0000 C   0  0
   -2.0310    1.2759    0.0000 O   0  0
   -2.7483    2.5172    0.0000 C   0  0
    0.1897    1.0207    0.0000 N   0  0
    1.4931    1.7172    0.0000 C   0  0
   -1.3172    0.0310    0.0000 O   0  0
   -3.4621    2.1103    0.0000 O   0  0
   -2.7517    3.3483    0.0000 O   0  0
    0.1966    0.1897    0.0000 C   0  0
    1.9207    1.0069    0.0000 O   0  0
    1.8931    2.4414    0.0000 O   0  0
    0.9103   -0.2276    0.0000 C   0  0
    0.9069   -1.0517    0.0000 C   0  0
    0.1828   -1.4621    0.0000 C   0  0
    1.6172   -1.4759    0.0000 C   0  0
    0.1759   -2.2897    0.0000 C   0  0  2  0  0  0
    1.6103   -2.3034    0.0000 C   0  0
    0.8931   -2.7103    0.0000 N   0  0
   -0.5448   -2.6966    0.0000 C   0  0
    2.3172   -2.7207    0.0000 C   0  0
   -1.2552   -2.2793    0.0000 O   0  0
   -0.5552   -3.5276    0.0000 O   0  0
    2.3069   -3.5517    0.0000 O   0  0
    3.0379   -2.3138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  2  0
  9 13  1  0
  9 14  2  0
 10 15  2  0
 11 16  1  0
 11 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
  7  8  1  0
 23 24  1  0
M  END
> <Source_Id>
C08560

> <Synonyms>
Musca-aurin-II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Musca-aurin-II

> <Canonical_Smiles>
OC(=O)[C@H](CC1=CC(=O)OC(=C1)C(=O)O)\N=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O

> <MMDid>
5577

> <Molecular_Formula>
C18H16N2O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.080498

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -0.3759    0.2655    0.0000 C   0  0  2  0  0  0
   -1.0931    0.6759    0.0000 O   0  0
   -0.3759   -0.5690    0.0000 C   0  0  1  0  0  0
    0.3379    0.6759    0.0000 O   0  0
   -1.8138    0.2655    0.0000 C   0  0  1  0  0  0
   -1.0931   -0.9793    0.0000 C   0  0  2  0  0  0
    0.3379   -0.9793    0.0000 O   0  0
    1.0586    0.2655    0.0000 C   0  0
   -1.8138   -0.5690    0.0000 C   0  0  2  0  0  0
   -2.5310    0.6793    0.0000 C   0  0
   -1.0897   -1.8103    0.0000 O   0  0
    1.7759    0.6759    0.0000 C   0  0
    1.0552   -0.5690    0.0000 O   0  0
   -2.5310   -0.9828    0.0000 O   0  0
   -3.2483    0.2655    0.0000 O   0  0
    2.4931    0.2621    0.0000 C   0  0
    1.7759    1.5035    0.0000 C   0  0
    3.2069    0.6724    0.0000 C   0  0
    3.9207    0.2621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 12 17  2  0
 16 18  1  0
 18 19  1  0
  6  9  1  0
M  END
> <Source_Id>
C08561

> <Synonyms>
Tuliposide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tuliposide A

> <Canonical_Smiles>
OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5578

> <Molecular_Formula>
C11H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.10017

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   -0.0345   -0.8690    0.0000 C   0  0
   -0.7586   -1.2793    0.0000 C   0  0
    0.6759   -1.2931    0.0000 C   0  0
   -0.0310   -0.0448    0.0000 C   0  0
   -0.7655   -2.1103    0.0000 C   0  0  2  0  0  0
    0.6690   -2.1207    0.0000 C   0  0
   -0.7448    0.3690    0.0000 C   0  0
   -0.0483   -2.5276    0.0000 N   0  0
   -1.4862   -2.5172    0.0000 C   0  0
    1.3793   -2.5414    0.0000 C   0  0
   -0.7517    1.2034    0.0000 N   0  3
   -2.2000   -2.0966    0.0000 O   0  0
   -1.4966   -3.3448    0.0000 O   0  0
    1.3690   -3.3690    0.0000 O   0  0
    2.1000   -2.1345    0.0000 O   0  0
   -0.2655    1.8724    0.0000 C   0  0
   -1.5414    1.4621    0.0000 C   0  0
   -0.7517    2.5414    0.0000 C   0  0
   -1.5379    2.2862    0.0000 N   0  0
   -0.0345    2.9552    0.0000 C   0  0
    0.6793    2.5448    0.0000 C   0  0  1  0  0  0
    1.3966    2.9586    0.0000 C   0  0
    0.6759    1.7172    0.0000 N   0  0
    1.3931    3.7862    0.0000 O   0  0
    2.1138    2.5448    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
 22 24  2  0
 22 25  1  0
  6  8  1  0
 18 19  1  0
M  CHG  2  11   1  25  -1
M  END
> <Source_Id>
C08562

> <Synonyms>
Musca-aurin VII

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Musca-aurin VII

> <Canonical_Smiles>
N[C@@H](CC1=C\[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)\C=N1)C(=O)[O-]

> <MMDid>
5579

> <Molecular_Formula>
C15H16N4O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.106986

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    0.1828    1.0310    0.0000 N   0  3
   -0.6000    1.2897    0.0000 C   0  0
    0.6655    1.7000    0.0000 C   0  0  1  0  0  0
    0.1897    0.1966    0.0000 C   0  0
   -0.6000    2.1138    0.0000 C   0  0
   -1.3172    0.8690    0.0000 C   0  0
    0.1862    2.3690    0.0000 C   0  0
    1.4897    1.7000    0.0000 C   0  0
    0.9034   -0.2172    0.0000 C   0  0
   -1.3172    2.5276    0.0000 C   0  0
   -2.0379    1.2862    0.0000 O   0  0
   -1.3241    0.0379    0.0000 O   0  0
    2.0759    2.2862    0.0000 O   0  0
    1.9035    0.9862    0.0000 O   0  5
    0.9000   -1.0414    0.0000 C   0  0
   -2.0379    2.1138    0.0000 C   0  0
    0.1759   -1.4552    0.0000 C   0  0
    1.6103   -1.4655    0.0000 C   0  0
   -2.7552    2.5276    0.0000 C   0  0
    0.1690   -2.2828    0.0000 C   0  0  2  0  0  0
    1.6035   -2.2966    0.0000 C   0  0
   -3.4690    2.1172    0.0000 O   0  0
   -2.7586    3.3552    0.0000 O   0  0
    0.8862   -2.7000    0.0000 N   0  0
   -0.5517   -2.6897    0.0000 C   0  0
    2.3138   -2.7138    0.0000 C   0  0
   -1.2621   -2.2724    0.0000 O   0  0
   -0.5621   -3.5172    0.0000 O   0  0
    2.3000   -3.5414    0.0000 O   0  0
    3.0310   -2.3069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 20 25  1  6
 21 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
  5  7  1  0
 11 16  1  0
 21 24  1  0
M  CHG  2   1   1  14  -1
M  END
> <Source_Id>
C08563

> <Synonyms>
Muscapurpurin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Muscapurpurin

> <Canonical_Smiles>
OC(=O)[C@@H]1C\C(=C/C=[N+]/2\[C@@H](CC3=C2C(=O)OC(=C3)C(=O)O)C(=O)[O-])\C=C(N1)C(=O)O

> <MMDid>
5580

> <Molecular_Formula>
C18H14N2O10

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.064848

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -0.5000    1.5552    0.0000 N   0  3
   -0.0138    2.2241    0.0000 C   0  0  1  0  0  0
   -0.4931    0.7207    0.0000 C   0  0
   -1.2862    1.8103    0.0000 C   0  0
   -0.5000    2.8931    0.0000 C   0  0
    0.8138    2.2276    0.0000 C   0  0
    0.2207    0.3034    0.0000 C   0  0
   -1.2862    2.6345    0.0000 C   0  0  1  0  0  0
    1.2207    2.9483    0.0000 O   0  0
    1.4000    1.6379    0.0000 O   0  5
    0.2172   -0.5207    0.0000 C   0  0
   -2.0035    3.0517    0.0000 O   0  0
   -0.5069   -0.9276    0.0000 C   0  0
    0.9276   -0.9414    0.0000 C   0  0
   -0.5138   -1.7586    0.0000 C   0  0  2  0  0  0
    0.9207   -1.7690    0.0000 C   0  0
    0.2034   -2.1793    0.0000 N   0  0
   -1.2345   -2.1690    0.0000 C   0  0
    1.6310   -2.1931    0.0000 C   0  0
   -1.9448   -1.7448    0.0000 O   0  0
   -1.2448   -2.9966    0.0000 O   0  0
    1.6207   -3.0207    0.0000 O   0  0
    2.3517   -1.7828    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  6
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
  5  8  1  0
 16 17  1  0
M  CHG  2   1   1  10  -1
M  END
> <Source_Id>
C08564

> <Synonyms>
Portulacaxanthin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Portulacaxanthin I

> <Canonical_Smiles>
O[C@@H]1C[C@@H](C(=O)[O-])\[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)\C1

> <MMDid>
5581

> <Molecular_Formula>
C14H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.095753

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    0.6241   -0.7862    0.0000 C   0  0
   -0.1000   -1.1931    0.0000 C   0  0
    1.3379   -1.2034    0.0000 C   0  0
    0.6276    0.0414    0.0000 C   0  0
   -0.1069   -2.0207    0.0000 C   0  0  2  0  0  0
    1.3310   -2.0345    0.0000 C   0  0
   -0.0828    0.4586    0.0000 C   0  0
    0.6103   -2.4448    0.0000 N   0  0
   -0.8241   -2.4310    0.0000 C   0  0
    2.0414   -2.4552    0.0000 C   0  0
   -0.0897    1.2931    0.0000 N   0  0
   -1.5345   -2.0103    0.0000 O   0  0
   -0.8379   -3.2621    0.0000 O   0  0
    2.0310   -3.2862    0.0000 O   0  0
    2.7621   -2.0448    0.0000 O   0  0
    0.3966    1.9621    0.0000 C   0  0  1  0  0  0
   -0.0897    2.6310    0.0000 C   0  0
    1.2207    1.9621    0.0000 C   0  0
   -0.8759    2.3724    0.0000 C   0  0
    1.6310    1.2483    0.0000 O   0  0
    1.6310    2.6862    0.0000 O   0  0
   -1.5931    2.7897    0.0000 C   0  0
   -0.8759    1.5483    0.0000 C   0  0
   -2.3069    2.3724    0.0000 C   0  0
   -1.5931    1.1310    0.0000 C   0  0
   -2.3069    1.5414    0.0000 C   0  0
   -3.0276    1.1345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
  6  8  1  0
 25 26  2  0
M  END
> <Source_Id>
C08565

> <Synonyms>
Portulacaxanthin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Portulacaxanthin II

> <Canonical_Smiles>
OC(=O)[C@H](Cc1ccc(O)cc1)\N=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O

> <MMDid>
5582

> <Molecular_Formula>
C18H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.111403

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -0.7931   -1.0724    0.0000 C   0  0  1  0  0  0
   -0.0724   -1.4897    0.0000 N   0  0
   -0.7931   -0.2414    0.0000 C   0  0
   -1.5103   -1.4897    0.0000 C   0  0
    0.6448   -1.0724    0.0000 C   0  0
   -0.0724    0.1690    0.0000 C   0  0
   -2.2310   -1.0724    0.0000 O   0  0
   -1.5103   -2.3172    0.0000 O   0  0
    0.6448   -0.2414    0.0000 C   0  0
    1.3621   -1.4897    0.0000 C   0  0
   -0.0724    1.0000    0.0000 C   0  0
    1.3621   -2.3172    0.0000 O   0  0
    2.0828   -1.0724    0.0000 O   0  0
   -0.7897    1.4172    0.0000 C   0  0
   -0.7897    2.2483    0.0000 N   0  0
   -0.0793    2.6655    0.0000 C   0  0
    0.6345    2.2552    0.0000 C   0  0
    1.3483    2.6690    0.0000 O   0  0
    0.6310    1.4276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  6  9  1  0
M  END
> <Source_Id>
C08566

> <Synonyms>
Portulacaxanthin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Portulacaxanthin III

> <Canonical_Smiles>
OC(=O)C\N=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O

> <MMDid>
5583

> <Molecular_Formula>
C11H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.069538

$$$$

  SciTegic01210910582D

 43 46  0  0  0  0            999 V2000
    0.0207   -0.3724    0.0000 C   0  0
    0.7828   -0.6241    0.0000 N   0  3
    0.0276    0.4310    0.0000 C   0  0
   -0.6793   -0.7655    0.0000 C   0  0
    1.2655    0.0241    0.0000 C   0  0  1  0  0  0
    0.7828   -1.4310    0.0000 C   0  0
    0.7931    0.6793    0.0000 C   0  0
   -0.6621    0.8414    0.0000 C   0  0
   -1.3690   -0.3586    0.0000 C   0  0
    2.0690    0.0276    0.0000 C   0  0
    1.4828   -1.8379    0.0000 C   0  0
   -1.3621    0.4448    0.0000 C   0  0
   -2.0690   -0.7517    0.0000 O   0  0
    2.4724   -0.6724    0.0000 O   0  0
    2.4724    0.7276    0.0000 O   0  0
    1.4828   -2.6483    0.0000 C   0  0
   -2.0517    0.8586    0.0000 O   0  0
    0.7828   -3.0483    0.0000 C   0  0
    2.1793   -3.0483    0.0000 C   0  0
   -2.0483    1.6621    0.0000 C   0  0  2  0  0  0
    0.7828   -3.8552    0.0000 C   0  0  1  0  0  0
    2.1793   -3.8552    0.0000 C   0  0
   -1.3552    2.0655    0.0000 O   0  0
   -2.7517    2.0655    0.0000 C   0  0  1  0  0  0
    1.4828   -4.2621    0.0000 N   0  0
    0.0828   -4.2621    0.0000 C   0  0
    2.8793   -4.2621    0.0000 C   0  0
   -1.3552    2.8724    0.0000 C   0  0  1  0  0  0
   -2.7517    2.8690    0.0000 C   0  0  2  0  0  0
   -3.4517    1.6586    0.0000 O   0  0
   -0.6172   -3.8552    0.0000 O   0  0
    0.0828   -5.0690    0.0000 O   0  0
    2.8793   -5.0690    0.0000 O   0  0
    3.5793   -3.8552    0.0000 O   0  0
   -2.0517    3.2759    0.0000 C   0  0  2  0  0  0
   -0.6552    3.2759    0.0000 C   0  0
   -3.4517    3.2724    0.0000 O   0  0
   -2.0517    4.0793    0.0000 O   0  0
   -0.6586    4.0862    0.0000 O   0  0
    0.0310    4.4862    0.0000 S   0  0
    0.6000    5.0586    0.0000 O   0  0
   -0.5379    5.0586    0.0000 O   0  0
    0.7276    4.0862    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 12 17  1  0
 16 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  1
 22 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  6
 26 31  1  0
 26 32  2  0
 27 33  1  0
 27 34  2  0
 28 35  1  0
 28 36  1  1
 29 37  1  1
 35 38  1  6
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
  5  7  1  0
  9 12  1  0
 22 25  1  0
 29 35  1  0
M  CHG  2   2   1  43  -1
M  END
> <Source_Id>
C08567

> <Synonyms>
Prebetanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prebetanin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](Oc2cc3C[C@@H](C(=O)O)\[N+](=C/C=C/4\C[C@@H](NC(=C4)C(=O)O)C(=O)O)\c3cc2O)[C@@H]1O

> <MMDid>
5584

> <Molecular_Formula>
C24H26N2O16S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.100309

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -0.1759   -0.7621    0.0000 C   0  0
   -0.8966   -1.1724    0.0000 C   0  0
    0.5414   -1.1724    0.0000 C   0  0
   -0.1759    0.0690    0.0000 C   0  0
   -0.8966   -2.0035    0.0000 C   0  0  2  0  0  0
    0.5414   -2.0035    0.0000 C   0  0
   -0.8931    0.4862    0.0000 C   0  0
   -0.1759   -2.4207    0.0000 N   0  0
   -1.6138   -2.4207    0.0000 C   0  0
    1.2586   -2.4207    0.0000 C   0  0
   -0.8931    1.3172    0.0000 N   0  0
   -2.3345   -2.0035    0.0000 O   0  0
   -1.6138   -3.2483    0.0000 O   0  0
    1.2586   -3.2483    0.0000 O   0  0
    1.9793   -2.0035    0.0000 O   0  0
   -0.1793    1.7345    0.0000 C   0  0  1  0  0  0
   -0.1793    2.5552    0.0000 C   0  0
    0.5310    1.3207    0.0000 C   0  0
    0.5310    2.9655    0.0000 C   0  0
    0.5276    0.4966    0.0000 O   0  0
    1.2448    1.7379    0.0000 O   0  0
    0.5310    3.7897    0.0000 C   0  0
    1.2448    4.2000    0.0000 N   0  0
   -0.1862    4.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
  6  8  1  0
M  END
> <Source_Id>
C08568

> <Synonyms>
Vulgaxanthin-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vulgaxanthin-I

> <Canonical_Smiles>
NC(=O)CC[C@H](\N=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
5585

> <Molecular_Formula>
C14H17N3O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.106652

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -0.1759   -0.7621    0.0000 C   0  0
   -0.8966   -1.1724    0.0000 C   0  0
    0.5414   -1.1724    0.0000 C   0  0
   -0.1759    0.0690    0.0000 C   0  0
   -0.8966   -2.0035    0.0000 C   0  0  2  0  0  0
    0.5414   -2.0035    0.0000 C   0  0
   -0.8931    0.4862    0.0000 C   0  0
   -0.1759   -2.4207    0.0000 N   0  0
   -1.6138   -2.4207    0.0000 C   0  0
    1.2586   -2.4207    0.0000 C   0  0
   -0.8931    1.3172    0.0000 N   0  0
   -2.3345   -2.0035    0.0000 O   0  0
   -1.6138   -3.2483    0.0000 O   0  0
    1.2586   -3.2483    0.0000 O   0  0
    1.9793   -2.0035    0.0000 O   0  0
   -0.1793    1.7345    0.0000 C   0  0  1  0  0  0
   -0.1793    2.5552    0.0000 C   0  0
    0.5310    1.3207    0.0000 C   0  0
    0.5310    2.9655    0.0000 C   0  0
    0.5276    0.4966    0.0000 O   0  0
    1.2448    1.7379    0.0000 O   0  0
    0.5310    3.7897    0.0000 C   0  0
    1.2448    4.2000    0.0000 O   0  0
   -0.1862    4.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
  6  8  1  0
M  END
> <Source_Id>
C08569

> <Synonyms>
Vulgaxanthin-II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vulgaxanthin-II

> <Canonical_Smiles>
OC(=O)CC[C@H](\N=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
5586

> <Molecular_Formula>
C14H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.090668

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -0.5172    0.2897    0.0000 C   0  0  2  0  0  0
   -1.2172    0.6966    0.0000 O   0  0
   -0.5172   -0.5276    0.0000 C   0  0  1  0  0  0
    0.1931    0.6966    0.0000 O   0  0
   -1.9310    0.2897    0.0000 C   0  0  1  0  0  0
   -1.2172   -0.9414    0.0000 C   0  0  2  0  0  0
    0.1931   -0.9379    0.0000 O   0  0
    0.9172    0.2828    0.0000 C   0  0
   -1.9310   -0.5276    0.0000 C   0  0  2  0  0  0
   -2.6345    0.6966    0.0000 C   0  0
   -1.2138   -1.7586    0.0000 O   0  0
    1.6414    0.7000    0.0000 C   0  0
    0.9172   -0.5552    0.0000 O   0  0
   -2.6345   -0.9414    0.0000 O   0  0
   -3.3448    0.2897    0.0000 O   0  0
    2.3690    0.2828    0.0000 C   0  0  3  0  0  0
    1.6414    1.5379    0.0000 C   0  0
    3.0931    0.7000    0.0000 C   0  0
    2.3724   -0.5552    0.0000 O   0  0
    3.8207    0.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 12 17  2  0
 16 18  1  0
 16 19  1  4
 18 20  1  0
  6  9  1  0
M  END
> <Source_Id>
C08570

> <Synonyms>
Tuliposide B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tuliposide B

> <Canonical_Smiles>
OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
5587

> <Molecular_Formula>
C11H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.095085

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    1.0828   -0.0448    0.0000 C   0  0  2  0  0  0
    1.7586    0.4483    0.0000 O   0  0
    1.3448   -0.8379    0.0000 C   0  0
    0.4483    0.3379    0.0000 C   0  0
    2.4379   -0.0448    0.0000 C   0  0
    2.1759   -0.8379    0.0000 C   0  0
   -0.2759   -0.0793    0.0000 C   0  0
    3.2310    0.2103    0.0000 O   0  0
   -0.9966    0.3379    0.0000 C   0  0
   -1.7172   -0.0793    0.0000 C   0  0
   -2.4414    0.3379    0.0000 C   0  0
   -3.1621   -0.0793    0.0000 C   0  0
   -3.8862    0.3379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5  6  1  0
M  END
> <Source_Id>
C08571

> <Synonyms>
gamma-Undecalactone
 2(3H)-Furanone, 5-heptyldihydro-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Undecalactone

> <Canonical_Smiles>
CCCCCCC[C@H]1CCC(=O)O1

> <MMDid>
5588

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910582D

 46 48  0  0  0  0            999 V2000
   -1.3379   -0.0966    0.0000 C   0  0  2  0  0  0
   -0.9034   -0.1000    0.0000 C   0  0  2  0  0  0
   -1.6862    0.1552    0.0000 O   0  0
   -1.4724   -0.5103    0.0000 C   0  0
   -0.5552    0.1552    0.0000 O   0  0
   -0.7690   -0.5103    0.0000 C   0  0
   -2.0379   -0.0966    0.0000 C   0  0  2  0  0  0
   -1.9035   -0.5103    0.0000 C   0  0
   -0.2034   -0.1000    0.0000 C   0  0  2  0  0  0
   -0.3379   -0.5103    0.0000 C   0  0
   -2.4103    0.1172    0.0000 C   0  0  2  0  0  0
    0.1690    0.1138    0.0000 C   0  0  1  0  0  0
   -2.7828   -0.0966    0.0000 C   0  0
   -2.4103    0.5483    0.0000 O   0  0
    0.5448   -0.1000    0.0000 C   0  0
    0.1690    0.5448    0.0000 O   0  0
   -3.1586    0.1172    0.0000 C   0  0
   -2.7828    0.7655    0.0000 C   0  0
    0.9172    0.1138    0.0000 C   0  0
   -3.5310   -0.0966    0.0000 C   0  0
   -2.7828    1.1966    0.0000 C   0  0
   -3.1586    0.5483    0.0000 O   0  0
    1.2897   -0.1000    0.0000 C   0  0
   -3.9034    0.1172    0.0000 C   0  0
    1.6621    0.1138    0.0000 C   0  0
   -4.2759   -0.0966    0.0000 C   0  0
    2.0345   -0.1000    0.0000 C   0  0
   -4.6483    0.1172    0.0000 C   0  0
    2.4069    0.1138    0.0000 C   0  0
   -5.0241   -0.0966    0.0000 C   0  0
    2.7828   -0.1000    0.0000 C   0  0
   -5.3965    0.1172    0.0000 C   0  0
    3.1552    0.1138    0.0000 C   0  0
   -5.7690   -0.0966    0.0000 C   0  0
    3.5310   -0.1000    0.0000 C   0  0
   -6.1448    0.1172    0.0000 C   0  0
    3.9034    0.1138    0.0000 C   0  0
    4.2759   -0.1000    0.0000 C   0  0
    4.6483    0.1138    0.0000 C   0  0
    5.0207   -0.1000    0.0000 C   0  0
    5.1552   -0.5103    0.0000 C   0  0
    5.3724    0.1552    0.0000 C   0  0
    5.5862   -0.5103    0.0000 O   0  0
    4.9034   -0.8586    0.0000 O   0  0
    5.7207   -0.1000    0.0000 C   0  0  1  0  0  0
    6.1310    0.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  7  3  1  6
  4  8  1  0
  9  5  1  1
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  6
 13 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  6
  7  8  1  0
  9 10  1  0
 43 45  1  0
M  END
> <Source_Id>
C08572

> <Synonyms>
Uvaricin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uvaricin

> <Canonical_Smiles>
CCCCCCCCCC[C@H](OC(=O)C)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O

> <MMDid>
5589

> <Molecular_Formula>
C39H68O7

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.496505

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    1.4103   -0.1276    0.0000 C   0  0
    1.4103    0.7000    0.0000 C   0  0
    0.6931   -0.5414    0.0000 C   0  0
    2.1276   -0.5414    0.0000 C   0  0
    0.6931    1.1172    0.0000 C   0  0
    2.1276    1.1172    0.0000 O   0  0
   -0.0276   -0.1276    0.0000 C   0  0
    2.8414   -0.1276    0.0000 C   0  0
   -0.0276    0.7000    0.0000 C   0  0
    0.6931    1.9448    0.0000 C   0  0
   -0.7448   -0.5414    0.0000 C   0  0
    3.5621   -0.5414    0.0000 C   0  0
    1.4138    2.3586    0.0000 C   0  0
   -0.7448   -1.3724    0.0000 C   0  0
    4.2793   -0.1276    0.0000 C   0  0
    3.5621   -1.3690    0.0000 C   0  0
    1.4138    3.1862    0.0000 C   0  0
   -1.4621   -1.7897    0.0000 C   0  0
    2.1345    3.6034    0.0000 C   0  0
    0.6966    3.6034    0.0000 C   0  0
   -2.1828   -1.3724    0.0000 C   0  0
   -1.4621   -2.6172    0.0000 O   0  0
   -2.8931   -1.7897    0.0000 C   0  0
   -2.1793   -0.5448    0.0000 C   0  0
   -3.6103   -1.3724    0.0000 C   0  0
   -2.8897   -2.6207    0.0000 O   0  0
   -2.8931   -0.1310    0.0000 C   0  0
   -3.6138   -0.5448    0.0000 C   0  0
   -4.3310   -0.1310    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  2  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 28 29  1  0
  7  9  2  0
 27 28  2  0
M  END
> <Source_Id>
C08573

> <Synonyms>
Abyssinone VI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abyssinone VI

> <Canonical_Smiles>
CC(=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O)C

> <MMDid>
5590

> <Molecular_Formula>
C25H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.19876

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.9828   -0.0379    0.0000 C   0  0
   -0.9862   -0.8690    0.0000 C   0  0
   -0.2621    0.3759    0.0000 O   0  3
   -1.7000    0.3793    0.0000 C   0  0
   -0.2690   -1.2828    0.0000 C   0  0
   -1.7000   -1.2793    0.0000 C   0  0
    0.4517   -0.0448    0.0000 C   0  0
   -2.4172   -0.0379    0.0000 C   0  0
    0.4483   -0.8724    0.0000 C   0  0
   -2.4172   -0.8690    0.0000 C   0  0
   -1.6965   -2.1103    0.0000 O   0  0
    1.1724    0.3690    0.0000 C   0  0
   -3.1379    0.3793    0.0000 O   0  0
    1.8862   -0.0517    0.0000 C   0  0
    1.1724    1.1966    0.0000 C   0  0
    2.6069    0.3621    0.0000 C   0  0
    1.8931    1.6069    0.0000 C   0  0
    2.6103    1.1897    0.0000 C   0  0
    3.3310    1.6000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7  9  1  0
  8 10  1  0
 17 18  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C08574

> <Synonyms>
Apigeninidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigeninidin

> <Canonical_Smiles>
Oc1ccc(cc1)c2ccc3c(O)cc(O)cc3[o+]2

> <MMDid>
5591

> <Molecular_Formula>
C15H11O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
255.066284

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.8931   -0.7448    0.0000 C   0  0
   -0.8897    0.0828    0.0000 C   0  0
   -1.6035   -1.1586    0.0000 C   0  0
   -0.1759   -1.1621    0.0000 C   0  0
   -0.1690    0.4966    0.0000 O   0  3
   -1.6035    0.5000    0.0000 C   0  0
   -2.3241   -0.7448    0.0000 C   0  0
   -1.6035   -1.9862    0.0000 O   0  0
    0.5414   -0.7517    0.0000 C   0  0
    0.5448    0.0793    0.0000 C   0  0
   -2.3241    0.0828    0.0000 C   0  0
   -3.0379   -1.1586    0.0000 O   0  0
    1.2552   -1.1655    0.0000 O   0  0
    1.2655    0.4931    0.0000 C   0  0
   -3.0448    0.5000    0.0000 O   0  0
    1.9793    0.0690    0.0000 C   0  0
    1.2655    1.3172    0.0000 C   0  0
    2.7000    0.4828    0.0000 C   0  0
    1.9862    1.7276    0.0000 C   0  0
    2.7034    1.3138    0.0000 C   0  0
    3.4241    1.7207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  1  0
  9 10  1  0
 19 20  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08575

> <Synonyms>
Aurantinidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aurantinidin

> <Canonical_Smiles>
Oc1ccc(cc1)c2[o+]c3cc(O)c(O)c(O)c3cc2O

> <MMDid>
5592

> <Molecular_Formula>
C15H11O6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
287.056114

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.3759   -0.4448    0.0000 C   0  0
   -1.3828    0.3793    0.0000 C   0  0
   -0.5897   -0.6966    0.0000 C   0  0
   -2.0966   -0.8655    0.0000 C   0  0
   -0.6000    0.6414    0.0000 O   0  0
   -2.0966    0.7931    0.0000 C   0  0
   -0.1069   -0.0241    0.0000 C   0  0
   -0.3207   -1.4828    0.0000 O   0  0
   -2.8138   -0.4483    0.0000 C   0  0
   -2.0966   -1.6965    0.0000 O   0  0
   -2.8138    0.3793    0.0000 C   0  0
    0.6103   -0.4345    0.0000 C   0  0
   -3.5310    0.7931    0.0000 O   0  0
    1.3310   -0.0241    0.0000 C   0  0
    2.0448   -0.4414    0.0000 C   0  0
    1.3241    0.8034    0.0000 C   0  0
    2.7586   -0.0276    0.0000 C   0  0
    2.0448    1.2172    0.0000 C   0  0
    2.7586    0.8034    0.0000 C   0  0
    3.4759   -0.4414    0.0000 O   0  0
    3.4759    1.2172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  6 11  2  0
  7 12  2  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
  5  7  1  0
  9 11  1  0
 18 19  2  0
M  END
> <Source_Id>
C08576

> <Synonyms>
Aureusidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aureusidin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)\C(=C\c3ccc(O)c(O)c3)\Oc2c1

> <MMDid>
5593

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.4724    0.2931    0.0000 C   0  0
   -1.4759   -0.5345    0.0000 C   0  0
   -0.6828    0.5483    0.0000 O   0  0
   -2.1897    0.7103    0.0000 C   0  0
   -0.6931   -0.7931    0.0000 C   0  0
   -2.1897   -0.9483    0.0000 C   0  0
   -0.2000   -0.1241    0.0000 C   0  0
   -2.9035    0.2931    0.0000 C   0  0
   -0.4379   -1.5828    0.0000 O   0  0
   -2.9035   -0.5345    0.0000 C   0  0
   -2.1862   -1.7759    0.0000 O   0  0
    0.5207   -0.5414    0.0000 C   0  0
   -3.6241    0.7103    0.0000 O   0  0
    1.2379   -0.1241    0.0000 C   0  0
    1.9517   -0.5379    0.0000 C   0  0
    1.2345    0.7069    0.0000 C   0  0
    2.6655   -0.1241    0.0000 C   0  0
    1.9517    1.1207    0.0000 C   0  0
    2.6655    0.7069    0.0000 C   0  0
    3.3862   -0.5379    0.0000 O   0  0
    1.9517    1.9483    0.0000 O   0  0
    3.3862    1.1207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
  5  7  1  0
  8 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C08577

> <Synonyms>
Bracteatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bracteatin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)\C(=C\c3cc(O)c(O)c(O)c3)\Oc2c1

> <MMDid>
5594

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   -1.1448   -0.7483    0.0000 C   0  0
   -1.8621   -1.1586    0.0000 C   0  0
   -0.4276   -1.1586    0.0000 C   0  0
   -1.1448    0.0828    0.0000 C   0  0
   -2.5828   -0.7483    0.0000 C   0  0
   -1.8621   -1.9897    0.0000 O   0  0
    0.2862   -0.7448    0.0000 C   0  0
   -0.4276   -1.9897    0.0000 O   0  0
   -1.8621    0.4966    0.0000 C   0  0
   -2.5828    0.0828    0.0000 C   0  0
    0.2862    0.0828    0.0000 C   0  0
   -3.3000    0.5000    0.0000 O   0  0
    1.0035    0.5000    0.0000 C   0  0
    1.7172    0.0828    0.0000 C   0  0
    1.0000    1.3276    0.0000 C   0  0
    2.4379    0.5000    0.0000 C   0  0
    1.7172    1.7414    0.0000 C   0  0
    2.4379    1.3276    0.0000 C   0  0
    3.1552    0.0828    0.0000 O   0  0
    3.1552    1.7414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  7 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
  9 10  1  0
 17 18  1  0
M  END
> <Source_Id>
C08578

> <Synonyms>
Butein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butein

> <Canonical_Smiles>
Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1

> <MMDid>
5595

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 43 45  0  0  0  0            999 V2000
   -4.5621   -0.1448    0.0000 C   0  0  1  0  0  0
   -4.5621   -0.7138    0.0000 C   0  0  2  0  0  0
   -4.0793   -0.4276    0.0000 O   0  0
   -5.0586    0.1379    0.0000 C   0  0
   -4.0793    0.1379    0.0000 C   0  0
   -5.0586   -1.0000    0.0000 C   0  0
   -4.0793   -1.0000    0.0000 C   0  0
   -5.5517   -0.1448    0.0000 C   0  0
   -5.3483    0.6310    0.0000 C   0  0
   -4.7793    0.6310    0.0000 C   0  0
   -3.5862   -0.1414    0.0000 C   0  0
   -5.5517   -0.7138    0.0000 C   0  0  2  0  0  0
   -3.0966    0.1414    0.0000 C   0  0
   -6.0379   -0.9966    0.0000 O   0  0
   -2.6034   -0.1414    0.0000 C   0  0
   -3.1000    0.7103    0.0000 C   0  0
   -2.1103    0.1414    0.0000 C   0  0
   -1.6207   -0.1345    0.0000 C   0  0
   -1.1310    0.1483    0.0000 C   0  0
   -0.6379   -0.1310    0.0000 C   0  0
   -1.1310    0.7172    0.0000 C   0  0
   -0.1483    0.1517    0.0000 C   0  0
    0.3414   -0.1276    0.0000 C   0  0
    0.8310    0.1552    0.0000 C   0  0
    1.3241   -0.1276    0.0000 C   0  0
    1.8138    0.1552    0.0000 C   0  0
    1.3207   -0.6931    0.0000 C   0  0
    2.3069   -0.1241    0.0000 C   0  0
    2.7966    0.1586    0.0000 C   0  0
    3.2931   -0.1207    0.0000 C   0  0
    3.7828    0.1621    0.0000 C   0  0
    3.2862   -0.6897    0.0000 C   0  0
    4.2724   -0.1172    0.0000 C   0  0
    4.7621    0.1655    0.0000 C   0  0
    5.2517   -0.1172    0.0000 C   0  0
    4.7655    0.7310    0.0000 C   0  0
    5.7448    0.1655    0.0000 C   0  0
    5.5345   -0.6103    0.0000 C   0  0
    4.9690   -0.6103    0.0000 C   0  0
    5.2517    1.0172    0.0000 C   0  0
    4.2724    1.0172    0.0000 C   0  0
    5.7448    0.7310    0.0000 C   0  0  1  0  0  0
    6.2379    1.0207    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 37 42  1  0
 42 43  1  1
  2  3  1  6
  8 12  1  0
 40 42  1  0
M  END
> <Source_Id>
C08579
LMPR01070262

> <Synonyms>
Antheraxanthin
LMPR01070262

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Antheraxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C

> <MMDid>
5596

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910582D

 44 45  0  0  0  0            999 V2000
   -4.6690   -0.1241    0.0000 C   0  0
   -5.1552    0.1586    0.0000 C   0  0
   -4.6690   -0.6931    0.0000 C   0  0
   -4.1759    0.1552    0.0000 C   0  0
   -5.6517   -0.1241    0.0000 C   0  0
   -5.4483    0.6517    0.0000 C   0  0
   -4.8793    0.6517    0.0000 C   0  0
   -5.1552   -0.9793    0.0000 C   0  0
   -4.1759   -0.9793    0.0000 C   0  0
   -3.6862   -0.1276    0.0000 C   0  0
   -5.6517   -0.6931    0.0000 C   0  0  1  0  0  0
   -5.1552   -1.5483    0.0000 O   0  0
   -3.1966    0.1517    0.0000 C   0  0
   -6.1379   -0.9759    0.0000 O   0  0
   -2.7034   -0.1310    0.0000 C   0  0
   -3.1966    0.7207    0.0000 C   0  0
   -2.2172    0.1483    0.0000 C   0  0
   -1.7207   -0.1345    0.0000 C   0  0
   -1.2310    0.1448    0.0000 C   0  0
   -0.7379   -0.1379    0.0000 C   0  0
   -1.2276    0.7138    0.0000 C   0  0
   -0.2483    0.1414    0.0000 C   0  0
    0.2414   -0.1414    0.0000 C   0  0
    0.7310    0.1414    0.0000 C   0  0
    1.2241   -0.1414    0.0000 C   0  0
    1.7138    0.1379    0.0000 C   0  0
    1.2207   -0.7103    0.0000 C   0  0
    2.2069   -0.1448    0.0000 C   0  0
    2.7000    0.1345    0.0000 C   0  0
    3.1931   -0.1483    0.0000 C   0  0
    3.6828    0.1310    0.0000 C   0  0
    3.1862   -0.7207    0.0000 C   0  0
    4.1724   -0.1517    0.0000 C   0  0
    4.6621    0.1276    0.0000 C   0  0
    5.1517   -0.1552    0.0000 C   0  0
    4.6621    0.6966    0.0000 C   0  0
    5.6448    0.1276    0.0000 C   0  0
    5.4345   -0.6448    0.0000 C   0  0
    5.0034   -0.7034    0.0000 C   0  0
    5.1517    0.9793    0.0000 C   0  0
    4.1724    0.9828    0.0000 C   0  0
    5.6448    0.6931    0.0000 C   0  0  1  0  0  0
    5.1517    1.5483    0.0000 O   0  0
    6.1379    0.9862    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 37 42  1  0
 40 43  2  0
 42 44  1  1
  8 11  1  0
 40 42  1  0
M  END
> <Source_Id>
C08580
HMDB02204
LMPR01070263

> <Synonyms>
Astaxanthin
Astaxanthin
LMPR01070263

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Astaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
5597

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
   -3.6448   -0.1586    0.0000 C   0  0  1  0  0  0
   -4.3276    0.2379    0.0000 C   0  0
   -3.6448   -0.9483    0.0000 C   0  0  2  0  0  0
   -2.9690    0.2414    0.0000 C   0  0
   -3.6517    0.6310    0.0000 O   0  0
   -5.0138   -0.1586    0.0000 C   0  0
   -3.8483    1.2828    0.0000 C   0  0
   -4.8862    1.2828    0.0000 C   0  0
   -4.3276   -1.3414    0.0000 C   0  0
   -2.9690   -1.3414    0.0000 C   0  0
   -3.6517   -1.7379    0.0000 O   0  0
   -2.2862   -0.1483    0.0000 C   0  0
   -5.0138   -0.9483    0.0000 C   0  0
   -1.6035    0.2483    0.0000 C   0  0
   -0.9207   -0.1448    0.0000 C   0  0
   -1.6069    1.0345    0.0000 C   0  0
   -0.2414    0.2517    0.0000 C   0  0
    0.4414   -0.1414    0.0000 C   0  0
    1.1241    0.2552    0.0000 C   0  0
    1.8069   -0.1379    0.0000 C   0  0
    1.1207    1.0448    0.0000 C   0  0
    2.4897    0.2586    0.0000 C   0  0
    3.1690   -0.1345    0.0000 C   0  0
    3.8517    0.2621    0.0000 C   0  0
    4.5345   -0.1310    0.0000 C   0  0
    5.2172    0.2690    0.0000 C   0  0
    4.5345   -0.9172    0.0000 C   0  0
    5.9000   -0.1241    0.0000 C   0  0
    6.5793    0.2724    0.0000 C   0  0
    6.5759    1.0621    0.0000 O   0  0
    7.2621   -0.1207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  1
  3 11  1  6
  4 12  2  0
  6 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  9 13  1  0
M  END
> <Source_Id>
C08581

> <Synonyms>
Azafrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azafrin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C(=O)O)\C=C\C=C(/C)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O

> <MMDid>
5598

> <Molecular_Formula>
C27H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.27701

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
    3.9586    0.1828    0.0000 C   0  0
    3.9586   -0.5276    0.0000 C   0  0
    3.3448    0.5379    0.0000 C   0  0
    4.5759    0.5379    0.0000 C   0  0
    4.5759   -0.8793    0.0000 C   0  0
    2.7310    0.1828    0.0000 C   0  0
    4.5759   -1.5862    0.0000 C   0  0
    2.1172    0.5379    0.0000 C   0  0
    5.1897   -1.9379    0.0000 O   0  0
    3.9586   -1.9414    0.0000 O   0  0
    1.5035    0.1828    0.0000 C   0  0
    5.8000   -1.5828    0.0000 C   0  0
    0.8862    0.5379    0.0000 C   0  0
    1.5035   -0.5276    0.0000 C   0  0
    0.2793    0.1828    0.0000 C   0  0
   -0.3379    0.5379    0.0000 C   0  0
   -0.9517    0.1828    0.0000 C   0  0
   -1.5690    0.5379    0.0000 C   0  0
   -2.1793    0.1828    0.0000 C   0  0
   -1.5690    1.2483    0.0000 C   0  0
   -2.7966    0.5379    0.0000 C   0  0
   -3.4103    0.1828    0.0000 C   0  0
   -4.0276    0.5379    0.0000 C   0  0
   -4.6345    0.1828    0.0000 C   0  0
   -4.0276    1.2483    0.0000 C   0  0
   -5.2483    0.5379    0.0000 C   0  0
   -5.8655    0.1828    0.0000 C   0  0
   -5.8655   -0.5276    0.0000 O   0  0
   -6.4759    0.5379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C08582

> <Synonyms>
Bixin
 Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bixin

> <Canonical_Smiles>
COC(=O)\C=C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)O)/C)\C

> <MMDid>
5599

> <Molecular_Formula>
C25H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.21441

$$$$

  SciTegic01210910582D

 42 43  0  0  0  0            999 V2000
    5.0690    0.1690    0.0000 C   0  0
    5.6035   -0.1379    0.0000 C   0  0
    5.0690    0.7828    0.0000 C   0  0
    4.5345   -0.1379    0.0000 C   0  0
    6.1379    0.1655    0.0000 C   0  0
    5.2897   -0.6724    0.0000 C   0  0
    5.9069   -0.6724    0.0000 C   0  0
    5.6035    1.0931    0.0000 C   0  0
    4.5345    1.0966    0.0000 C   0  0
    4.0000    0.1655    0.0000 C   0  0
    6.1379    0.7828    0.0000 C   0  0
    5.6069    1.7103    0.0000 O   0  0
    3.4690   -0.1414    0.0000 C   0  0
    2.9345    0.1621    0.0000 C   0  0
    3.4655   -0.7621    0.0000 C   0  0
    2.4035   -0.1448    0.0000 C   0  0
    1.8690    0.1586    0.0000 C   0  0
    1.3345   -0.1483    0.0000 C   0  0
    0.8000    0.1552    0.0000 C   0  0
    1.3310   -0.7655    0.0000 C   0  0
    0.2655   -0.1517    0.0000 C   0  0
   -0.2690    0.1517    0.0000 C   0  0
   -0.8000   -0.1552    0.0000 C   0  0
   -1.3345    0.1483    0.0000 C   0  0
   -1.8690   -0.1586    0.0000 C   0  0
   -1.3379    0.7655    0.0000 C   0  0
   -2.4000    0.1448    0.0000 C   0  0
   -2.9345   -0.1621    0.0000 C   0  0
   -3.4690    0.1414    0.0000 C   0  0
   -4.0034   -0.1655    0.0000 C   0  0
   -3.4724    0.7621    0.0000 C   0  0
   -4.5345    0.1414    0.0000 C   0  0
   -5.0655   -0.1690    0.0000 C   0  0
   -5.6000    0.1414    0.0000 C   0  0
   -5.0655   -0.7862    0.0000 C   0  0
   -6.1379   -0.1690    0.0000 C   0  0
   -5.9172    0.6759    0.0000 C   0  0
   -5.3000    0.6759    0.0000 C   0  0
   -5.6000   -1.0966    0.0000 C   0  0
   -4.5310   -1.0966    0.0000 C   0  0
   -6.1379   -0.7862    0.0000 C   0  0
   -5.6000   -1.7138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
 39 42  2  0
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08583
HMDB03154
LMPR01070264

> <Synonyms>
Canthaxanthin
Canthaxanthin
LMPR01070264

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Canthaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)CCC2(C)C

> <MMDid>
5600

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910582D

 43 44  0  0  0  0            999 V2000
    4.7862    0.5552    0.0000 C   0  0  1  0  0  0
    5.3655    0.5552    0.0000 C   0  0
    4.6069    1.1069    0.0000 C   0  0
    4.6345   -0.0034    0.0000 C   0  0
    4.2069    0.5621    0.0000 C   0  0
    5.5448    1.1069    0.0000 C   0  0
    5.5138   -0.0034    0.0000 C   0  0
    5.9241    0.4069    0.0000 C   0  0
    5.0759    1.4483    0.0000 C   0  0  2  0  0  0
    4.1379   -0.2897    0.0000 C   0  0
    5.1345   -0.2931    0.0000 O   0  0
    5.0690    2.0276    0.0000 O   0  0
    3.6379   -0.0034    0.0000 C   0  0
    3.1379   -0.2862    0.0000 C   0  0
    2.6414    0.0000    0.0000 C   0  0
    3.1379   -0.8655    0.0000 C   0  0
    2.1414   -0.2828    0.0000 C   0  0
    1.6414    0.0034    0.0000 C   0  0
    1.1414   -0.2793    0.0000 C   0  0
    0.6414    0.0069    0.0000 C   0  0
    1.1379   -0.8586    0.0000 C   0  0
    0.1448   -0.2793    0.0000 C   0  0
   -0.3552    0.0103    0.0000 C   0  0
   -0.8552   -0.2759    0.0000 C   0  0
   -1.3552    0.0138    0.0000 C   0  0
   -1.8552   -0.2724    0.0000 C   0  0
   -1.3552    0.5897    0.0000 C   0  0
   -2.3552    0.0172    0.0000 C   0  0
   -2.8552   -0.2690    0.0000 C   0  0
   -3.3552    0.0172    0.0000 C   0  0
   -3.8517   -0.2655    0.0000 C   0  0
   -3.3517    0.5966    0.0000 C   0  0
   -4.3517    0.0207    0.0000 C   0  0
   -4.8483   -0.2621    0.0000 C   0  0
   -5.3483    0.0241    0.0000 C   0  0
   -4.8483   -0.8414    0.0000 C   0  0
   -5.8517   -0.2621    0.0000 C   0  0
   -5.0655    0.5276    0.0000 C   0  0
   -5.6448    0.5276    0.0000 C   0  0
   -5.3483   -1.1310    0.0000 C   0  0
   -4.3517   -1.1310    0.0000 C   0  0
   -5.8517   -0.8414    0.0000 C   0  0  1  0  0  0
   -6.3517   -1.1276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  9 12  1  1
 10 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 37 42  1  0
 42 43  1  1
  6  9  1  0
 40 42  1  0
M  END
> <Source_Id>
C08584
LMPR01070265

> <Synonyms>
Capsanthin
LMPR01070265

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Capsanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C

> <MMDid>
5601

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910582D

 44 45  0  0  0  0            999 V2000
    4.9483    0.6931    0.0000 C   0  0  2  0  0  0
    4.7690    1.2414    0.0000 C   0  0
    5.5241    0.6931    0.0000 C   0  0
    4.7966    0.1276    0.0000 C   0  0
    4.3655    0.6931    0.0000 C   0  0
    5.2379    1.5828    0.0000 C   0  0  2  0  0  0
    5.7069    1.2414    0.0000 C   0  0
    5.6759    0.1345    0.0000 C   0  0
    6.1069    0.6966    0.0000 C   0  0
    4.2966   -0.1586    0.0000 C   0  0
    5.3000   -0.1586    0.0000 O   0  0
    5.2310    2.1655    0.0000 O   0  0
    3.7931    0.1276    0.0000 C   0  0
    3.2897   -0.1586    0.0000 C   0  0
    2.7897    0.1276    0.0000 C   0  0
    3.2862   -0.7414    0.0000 C   0  0
    2.2897   -0.1586    0.0000 C   0  0
    1.7862    0.1276    0.0000 C   0  0
    1.2862   -0.1586    0.0000 C   0  0
    0.7828    0.1276    0.0000 C   0  0
    1.2828   -0.7414    0.0000 C   0  0
    0.2793   -0.1586    0.0000 C   0  0
   -0.2241    0.1276    0.0000 C   0  0
   -0.7241   -0.1586    0.0000 C   0  0
   -1.2241    0.1276    0.0000 C   0  0
   -1.7276   -0.1586    0.0000 C   0  0
   -1.2276    0.7103    0.0000 C   0  0
   -2.2276    0.1276    0.0000 C   0  0
   -2.7310   -0.1586    0.0000 C   0  0
   -3.2345    0.1276    0.0000 C   0  0
   -3.7345   -0.1586    0.0000 C   0  0
   -3.2345    0.7103    0.0000 C   0  0
   -4.2379    0.1276    0.0000 C   0  0
   -4.7379   -0.1586    0.0000 C   0  0
   -5.0241   -0.6690    0.0000 C   0  0  2  0  0  0
   -5.2414    0.1276    0.0000 O   0  0
   -4.8552   -1.2241    0.0000 C   0  0
   -5.6069   -0.6586    0.0000 C   0  0
   -4.4448   -0.6655    0.0000 C   0  0
   -5.3276   -1.5621    0.0000 C   0  0  2  0  0  0
   -5.7931   -1.2103    0.0000 C   0  0
   -6.1690   -0.5069    0.0000 C   0  0
   -5.7586   -0.0966    0.0000 C   0  0
   -5.3310   -2.1414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  6 12  1  1
 10 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 33 34  1  0
 35 34  1  6
 34 36  2  0
 35 37  1  0
 35 38  1  0
 35 39  1  1
 37 40  1  0
 38 41  1  0
 38 42  1  0
 38 43  1  0
 40 44  1  1
  6  7  1  0
 40 41  1  0
M  END
> <Source_Id>
C08585
LMPR01070048

> <Synonyms>
Capsorubin
LMPR01070048

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Capsorubin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C

> <MMDid>
5602

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
   -4.5448   -0.0379    0.0000 C   0  0  2  0  0  0
   -5.0000    0.2276    0.0000 C   0  0
   -4.5448   -0.5655    0.0000 C   0  0
   -4.0897    0.2276    0.0000 C   0  0
   -5.4586   -0.0379    0.0000 C   0  0
   -5.2690    0.6828    0.0000 C   0  0
   -4.7448    0.6828    0.0000 C   0  0
   -5.0000   -0.8276    0.0000 C   0  0
   -4.0931   -0.8276    0.0000 C   0  0
   -3.6379   -0.0379    0.0000 C   0  0
   -5.4586   -0.5655    0.0000 C   0  0
   -3.1828    0.2241    0.0000 C   0  0
   -2.7276   -0.0414    0.0000 C   0  0
   -3.1828    0.7517    0.0000 C   0  0
   -2.2724    0.2207    0.0000 C   0  0
   -1.8172   -0.0448    0.0000 C   0  0
   -1.3621    0.2172    0.0000 C   0  0
   -0.9069   -0.0448    0.0000 C   0  0
   -1.3621    0.7448    0.0000 C   0  0
   -0.4517    0.2172    0.0000 C   0  0
    0.0000   -0.0483    0.0000 C   0  0
    0.4552    0.2138    0.0000 C   0  0
    0.9103   -0.0517    0.0000 C   0  0
    1.3655    0.2103    0.0000 C   0  0
    0.9069   -0.5759    0.0000 C   0  0
    1.8207   -0.0552    0.0000 C   0  0
    2.2759    0.2069    0.0000 C   0  0
    2.7276   -0.0552    0.0000 C   0  0
    3.1828    0.2069    0.0000 C   0  0
    2.7276   -0.5828    0.0000 C   0  0
    3.6379   -0.0586    0.0000 C   0  0
    4.0897    0.2034    0.0000 C   0  0
    4.5448   -0.0621    0.0000 C   0  0
    5.0000    0.2000    0.0000 C   0  0
    4.5448   -0.5897    0.0000 C   0  0
    5.4552   -0.0655    0.0000 C   0  0
    5.9103    0.1966    0.0000 C   0  0
    6.3655   -0.0655    0.0000 C   0  0
    6.8172    0.1966    0.0000 C   0  0
    6.3655   -0.5931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
  8 11  1  0
M  END
> <Source_Id>
C08586
LMPR01070266

> <Synonyms>
delta-Carotene
LMPR01070266

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
delta-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=CCCC1(C)C)C)\C)\C)\C)C

> <MMDid>
5603

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910582D

 41 43  0  0  0  0            999 V2000
   -4.9621   -0.1414    0.0000 C   0  0
   -4.9621   -0.7621    0.0000 C   0  0
   -4.4276   -0.4483    0.0000 O   0  0
   -5.4966    0.1655    0.0000 C   0  0
   -4.4310    0.1655    0.0000 C   0  0
   -5.4966   -1.0724    0.0000 C   0  0
   -4.4310   -1.0724    0.0000 C   0  0
   -6.0345   -0.1414    0.0000 C   0  0
   -5.1966    0.7034    0.0000 C   0  0
   -5.6621    0.7655    0.0000 C   0  0
   -3.9000   -0.1414    0.0000 C   0  0
   -6.0345   -0.7586    0.0000 C   0  0
   -3.3655    0.1655    0.0000 C   0  0
   -2.8310   -0.1414    0.0000 C   0  0
   -3.3655    0.7828    0.0000 C   0  0
   -2.3000    0.1655    0.0000 C   0  0
   -1.7655   -0.1414    0.0000 C   0  0
   -1.2310    0.1655    0.0000 C   0  0
   -0.6966   -0.1414    0.0000 C   0  0
   -1.2310    0.7828    0.0000 C   0  0
   -0.1655    0.1655    0.0000 C   0  0
    0.3690   -0.1414    0.0000 C   0  0
    0.9034    0.1655    0.0000 C   0  0
    1.4379   -0.1414    0.0000 C   0  0
    1.9724    0.1655    0.0000 C   0  0
    1.4379   -0.7586    0.0000 C   0  0
    2.5035   -0.1414    0.0000 C   0  0
    3.0379    0.1655    0.0000 C   0  0
    3.5724   -0.1414    0.0000 C   0  0
    4.1034    0.1655    0.0000 C   0  0
    3.5724   -0.7586    0.0000 C   0  0
    4.6379   -0.1414    0.0000 C   0  0
    5.1724    0.1655    0.0000 C   0  0
    5.7069   -0.1414    0.0000 C   0  0
    5.1724    0.7828    0.0000 C   0  0
    6.2414    0.1621    0.0000 C   0  0
    6.0103   -0.6759    0.0000 C   0  0
    5.5448   -0.7379    0.0000 C   0  0
    5.7069    1.0897    0.0000 C   0  0
    4.6379    1.0931    0.0000 C   0  0
    6.2414    0.7793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  2  3  1  0
  8 12  1  0
 39 41  1  0
M  END
> <Source_Id>
C08587
LMPR01070267

> <Synonyms>
beta-Carotene 5,6-epoxide
LMPR01070267

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Carotene 5,6-epoxide

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C

> <MMDid>
5604

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
    3.9172    0.2069    0.0000 C   0  0
    4.6310   -0.2069    0.0000 C   0  0
    3.2069   -0.2069    0.0000 C   0  0
    5.3448    0.2069    0.0000 C   0  0
    4.6310   -1.0310    0.0000 C   0  0
    2.4931    0.2069    0.0000 C   0  0
    5.3448    1.0310    0.0000 O   0  0
    6.0552   -0.2069    0.0000 O   0  0
    1.7828   -0.2069    0.0000 C   0  0
    1.0690    0.2069    0.0000 C   0  0
    1.7828   -1.0310    0.0000 C   0  0
    0.3552   -0.2069    0.0000 C   0  0
   -0.3552    0.2069    0.0000 C   0  0
   -1.0690   -0.2069    0.0000 C   0  0
   -1.7828    0.2069    0.0000 C   0  0
   -2.4931   -0.2069    0.0000 C   0  0
   -1.7828    1.0310    0.0000 C   0  0
   -3.2069    0.2069    0.0000 C   0  0
   -3.9172   -0.2069    0.0000 C   0  0
   -4.6310    0.2069    0.0000 C   0  0
   -5.3448   -0.2069    0.0000 C   0  0
   -4.6310    1.0310    0.0000 C   0  0
   -5.3448   -1.0310    0.0000 O   0  0
   -6.0552    0.2069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source_Id>
C08588
LMPR01070223

> <Synonyms>
Crocetin
LMPR01070223

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Crocetin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)\C=C\C=C(/C)\C(=O)O

> <MMDid>
5605

> <Molecular_Formula>
C20H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.16746

$$$$

  SciTegic01210910582D

 68 71  0  0  1  0            999 V2000
   44.7777  -14.7541    0.0000 C   0  0  2  0  0  0
   43.5800  -15.4703    0.0000 O   0  0
   45.9989  -15.4468    0.0000 C   0  0
   44.7658  -13.3565    0.0000 C   0  0  2  0  0  0
   42.3585  -14.7776    0.0000 C   0  0  2  0  0  0
   47.0556  -14.5307    0.0000 O   0  0
   43.5681  -12.6638    0.0000 C   0  0  1  0  0  0
   45.9754  -12.6519    0.0000 O   0  0
   42.3469  -13.3800    0.0000 C   0  0  1  0  0  0
   41.1608  -15.4822    0.0000 O   0  0
   48.2537  -13.6745    0.0000 C   0  0  2  0  0  0
   43.5565  -11.2662    0.0000 O   0  0
   41.1373  -12.6873    0.0000 O   0  0
   41.1727  -16.8795    0.0000 C   0  0
   49.4865  -14.3672    0.0000 O   0  0
   48.2418  -12.2773    0.0000 C   0  0  1  0  0  0
   39.9746  -17.5840    0.0000 C   0  0
   42.3939  -17.5840    0.0000 O   0  0
   50.6845  -13.6510    0.0000 C   0  0  1  0  0  0
   49.4630  -11.5727    0.0000 C   0  0  2  0  0  0
   47.0441  -11.5843    0.0000 O   0  0
   38.7534  -16.8795    0.0000 C   0  0
   39.9631  -18.9813    0.0000 C   0  0
   50.6726  -12.2653    0.0000 C   0  0  2  0  0  0
   51.8938  -14.3440    0.0000 C   0  0
   49.4514  -10.1751    0.0000 O   0  0
   37.5322  -17.5840    0.0000 C   0  0
   51.8822  -11.5492    0.0000 O   0  0
   52.9624  -13.4280    0.0000 O   0  0
   36.3226  -16.8795    0.0000 C   0  0
   35.1133  -17.5840    0.0000 C   0  0
   33.8802  -16.8795    0.0000 C   0  0
   35.1714  -18.9813    0.0000 C   0  0
   32.6706  -17.5840    0.0000 C   0  0
   31.4729  -16.8795    0.0000 C   0  0
   30.2517  -17.5840    0.0000 C   0  0
   29.0421  -16.8795    0.0000 C   0  0
   27.8209  -17.5840    0.0000 C   0  0
   29.0421  -15.4703    0.0000 C   0  0
   26.6113  -16.8795    0.0000 C   0  0
   25.3901  -17.5840    0.0000 C   0  0
   24.1688  -16.8795    0.0000 C   0  0
   22.9592  -17.5840    0.0000 C   0  0
   24.1688  -15.4703    0.0000 C   0  0
   22.9592  -18.9813    0.0000 O   0  0
   21.7496  -16.8795    0.0000 O   0  0
   21.7615  -19.6859    0.0000 C   0  0  2  0  0  0
   20.5400  -18.9813    0.0000 O   0  0
   21.7615  -21.0835    0.0000 C   0  0  1  0  0  0
   19.3423  -19.6859    0.0000 C   0  0  2  0  0  0
   20.5400  -21.7881    0.0000 C   0  0  2  0  0  0
   22.9592  -21.7881    0.0000 O   0  0
   18.1327  -18.9813    0.0000 C   0  0
   19.3423  -21.0835    0.0000 C   0  0  2  0  0  0
   20.5400  -23.1854    0.0000 O   0  0
   17.0644  -19.8974    0.0000 O   0  0
   18.1327  -21.7881    0.0000 O   0  0
   15.8547  -20.7420    0.0000 C   0  0  2  0  0  0
   14.6335  -20.0374    0.0000 O   0  0
   15.8547  -22.1392    0.0000 C   0  0  1  0  0  0
   13.4355  -20.7420    0.0000 C   0  0  1  0  0  0
   14.6335  -22.8322    0.0000 C   0  0  2  0  0  0
   17.0524  -22.8322    0.0000 O   0  0
   13.4355  -22.1392    0.0000 C   0  0  2  0  0  0
   12.2143  -20.0374    0.0000 C   0  0
   14.6335  -24.2414    0.0000 O   0  0
   12.2143  -22.8322    0.0000 O   0  0
   11.1576  -20.9534    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
 11  6  1  1
  7 12  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  2  0
 17 23  1  0
 19 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  1  0
 24 28  1  6
 25 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 43 45  1  0
 43 46  2  0
 47 45  1  1
 47 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 53  1  1
 50 54  1  0
 51 55  1  1
 53 56  1  0
 54 57  1  6
 58 56  1  1
 58 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 64  1  0
 61 65  1  1
 62 66  1  1
 64 67  1  6
 65 68  1  0
  7  9  1  0
 20 24  1  0
 51 54  1  0
 62 64  1  0
M  END
> <Source_Id>
C08589
HMDB02398

> <Synonyms>
Crocin
 Saffron
Crocin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Crocin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)\C=C\C=C(/C)\C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@
@H](O)[C@H](O)[C@H]3O

> <MMDid>
5606

> <Molecular_Formula>
C44H64O24

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.37876

$$$$

  SciTegic01210910582D

 41 42  0  0  0  0            999 V2000
   -4.7000   -0.1103    0.0000 C   0  0
   -5.2103    0.1862    0.0000 C   0  0
   -4.7000   -0.7000    0.0000 C   0  0
   -4.1897    0.1828    0.0000 C   0  0
   -5.7207   -0.1103    0.0000 C   0  0
   -4.9207    0.7000    0.0000 C   0  0
   -5.5103    0.7000    0.0000 C   0  0
   -5.2103   -0.9966    0.0000 C   0  0
   -4.1897   -0.9966    0.0000 C   0  0
   -3.6793   -0.1103    0.0000 C   0  0
   -5.7207   -0.7000    0.0000 C   0  0  1  0  0  0
   -3.1655    0.1793    0.0000 C   0  0
   -6.2379   -0.9966    0.0000 O   0  0
   -2.6552   -0.1138    0.0000 C   0  0
   -3.1690    0.7724    0.0000 C   0  0
   -2.1448    0.1759    0.0000 C   0  0
   -1.6345   -0.1172    0.0000 C   0  0
   -1.1241    0.1724    0.0000 C   0  0
   -0.6103   -0.1207    0.0000 C   0  0
   -1.1276    0.7655    0.0000 C   0  0
   -0.1000    0.1724    0.0000 C   0  0
    0.4103   -0.1241    0.0000 C   0  0
    0.9241    0.1690    0.0000 C   0  0
    1.4345   -0.1276    0.0000 C   0  0
    1.9483    0.1655    0.0000 C   0  0
    1.4310   -0.7172    0.0000 C   0  0
    2.4552   -0.1310    0.0000 C   0  0
    2.9690    0.1621    0.0000 C   0  0
    3.4793   -0.1310    0.0000 C   0  0
    3.9897    0.1586    0.0000 C   0  0
    3.4759   -0.7241    0.0000 C   0  0
    4.5034   -0.1345    0.0000 C   0  0
    5.0138    0.1621    0.0000 C   0  0  2  0  0  0
    5.5241   -0.1310    0.0000 C   0  0
    5.0138    0.7517    0.0000 C   0  0
    6.0379    0.1621    0.0000 C   0  0
    5.8172   -0.6448    0.0000 C   0  0
    5.2241   -0.6448    0.0000 C   0  0
    5.5276    1.0483    0.0000 C   0  0
    4.5000    1.0517    0.0000 C   0  0
    6.0379    0.7517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  2  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08590
HMDB02268
LMPR01070268

> <Synonyms>
Zeinoxanthin
 3-Hydroxy-alpha-carotene
 (3R,6'R)-beta,epsilon-Caroten-3-ol
Beta-Cryptoxanthin
LMPR01070268

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Zeinoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CCCC2(C)C)C

> <MMDid>
5607

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910582D

 41 42  0  0  0  0            999 V2000
   -4.7034   -0.1069    0.0000 C   0  0
   -5.2138    0.1897    0.0000 C   0  0
   -4.7034   -0.6966    0.0000 C   0  0
   -4.1931    0.1862    0.0000 C   0  0
   -5.7276   -0.1069    0.0000 C   0  0
   -4.9241    0.7034    0.0000 C   0  0
   -5.5138    0.7034    0.0000 C   0  0
   -5.2138   -0.9966    0.0000 C   0  0
   -4.1897   -0.9966    0.0000 C   0  0
   -3.6828   -0.1103    0.0000 C   0  0
   -5.7276   -0.6966    0.0000 C   0  0  1  0  0  0
   -3.1724    0.1828    0.0000 C   0  0
   -6.2414   -0.9931    0.0000 O   0  0
   -2.6586   -0.1103    0.0000 C   0  0
   -3.1690    0.7759    0.0000 C   0  0
   -2.1483    0.1793    0.0000 C   0  0
   -1.6379   -0.1138    0.0000 C   0  0
   -1.1276    0.1759    0.0000 C   0  0
   -0.6138   -0.1172    0.0000 C   0  0
   -1.1241    0.7690    0.0000 C   0  0
   -0.1034    0.1724    0.0000 C   0  0
    0.4069   -0.1207    0.0000 C   0  0
    0.9207    0.1690    0.0000 C   0  0
    1.4310   -0.1241    0.0000 C   0  0
    1.9414    0.1690    0.0000 C   0  0
    1.4310   -0.7172    0.0000 C   0  0
    2.4517   -0.1276    0.0000 C   0  0
    2.9621    0.1655    0.0000 C   0  0
    3.4759   -0.1310    0.0000 C   0  0
    3.9862    0.1621    0.0000 C   0  0
    3.4724   -0.7207    0.0000 C   0  0
    4.5000   -0.1345    0.0000 C   0  0
    5.0103    0.1586    0.0000 C   0  0
    5.5207   -0.1345    0.0000 C   0  0
    5.0103    0.7483    0.0000 C   0  0
    6.0345    0.1586    0.0000 C   0  0
    5.3655   -0.7069    0.0000 C   0  0
    5.8138   -0.6483    0.0000 C   0  0
    5.5241    1.0448    0.0000 C   0  0
    4.4966    1.0483    0.0000 C   0  0
    6.0345    0.7483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08591
LMPR01070269

> <Synonyms>
beta-Cryptoxanthin
LMPR01070269

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Cryptoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
5608

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910582D

 41 42  0  0  0  0            999 V2000
   -4.9310   -0.1000    0.0000 C   0  0
   -5.4621    0.2103    0.0000 C   0  0
   -4.9310   -0.7172    0.0000 C   0  0
   -4.3966    0.2103    0.0000 C   0  0
   -6.0000   -0.1000    0.0000 C   0  0
   -5.7793    0.7483    0.0000 C   0  0
   -5.1621    0.7483    0.0000 C   0  0
   -5.4621   -1.0241    0.0000 C   0  0
   -4.3931   -1.0241    0.0000 C   0  0
   -3.8690   -0.1034    0.0000 C   0  0
   -6.0000   -0.7172    0.0000 C   0  0
   -5.4621   -1.6414    0.0000 O   0  0
   -3.3345    0.2069    0.0000 C   0  0
   -2.8000   -0.1034    0.0000 C   0  0
   -3.3310    0.8241    0.0000 C   0  0
   -2.2655    0.2034    0.0000 C   0  0
   -1.7310   -0.1069    0.0000 C   0  0
   -1.1966    0.2000    0.0000 C   0  0
   -0.6621   -0.1103    0.0000 C   0  0
   -1.1966    0.8172    0.0000 C   0  0
   -0.1310    0.1966    0.0000 C   0  0
    0.4034   -0.1138    0.0000 C   0  0
    0.9379    0.1931    0.0000 C   0  0
    1.4690   -0.1172    0.0000 C   0  0
    2.0035    0.1897    0.0000 C   0  0
    1.4690   -0.7345    0.0000 C   0  0
    2.5379   -0.1207    0.0000 C   0  0
    3.0724    0.1862    0.0000 C   0  0
    3.6069   -0.1241    0.0000 C   0  0
    4.1379    0.1828    0.0000 C   0  0
    3.6069   -0.7414    0.0000 C   0  0
    4.6724   -0.1276    0.0000 C   0  0
    5.2069    0.1793    0.0000 C   0  0
    5.7414   -0.1310    0.0000 C   0  0
    5.2069    0.7966    0.0000 C   0  0
    6.2759    0.1793    0.0000 C   0  0
    6.0448   -0.6621    0.0000 C   0  0
    5.4276   -0.6621    0.0000 C   0  0
    5.7414    1.1035    0.0000 C   0  0
    4.6724    1.1069    0.0000 C   0  0
    6.2759    0.7966    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08592
LMPR01070060

> <Synonyms>
Echinenone
LMPR01070060

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Echinenone

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
5609

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910582D

 42 43  0  0  0  0            999 V2000
    4.6621    0.1276    0.0000 C   0  0
    4.6621    0.6931    0.0000 C   0  0
    5.1552   -0.1552    0.0000 C   0  0
    4.1724   -0.1517    0.0000 C   0  0
    5.1552    0.9793    0.0000 C   0  0
    4.1690    0.9828    0.0000 C   0  0
    4.6586    1.2655    0.0000 C   0  0
    5.6448    0.1276    0.0000 C   0  0
    5.1517   -0.7241    0.0000 C   0  0
    3.6828    0.1310    0.0000 C   0  0
    5.6483    0.6931    0.0000 C   0  0  1  0  0  0
    3.1931   -0.1483    0.0000 C   0  0
    6.1379    0.9828    0.0000 O   0  0
    2.7000    0.1345    0.0000 C   0  0
    3.1897   -0.7172    0.0000 C   0  0
    2.2103   -0.1483    0.0000 C   0  0
    1.7172    0.1345    0.0000 C   0  0
    1.2276   -0.1448    0.0000 C   0  0
    0.7345    0.1379    0.0000 C   0  0
    1.2241   -0.7138    0.0000 C   0  0
    0.2448   -0.1414    0.0000 C   0  0
   -0.2448    0.1414    0.0000 C   0  0
   -0.7345   -0.1379    0.0000 C   0  0
   -1.2276    0.1448    0.0000 C   0  0
   -1.7172   -0.1345    0.0000 C   0  0
   -1.2276    0.7138    0.0000 C   0  0
   -2.2103    0.1483    0.0000 C   0  0
   -2.7000   -0.1345    0.0000 C   0  0
   -3.1931    0.1483    0.0000 C   0  0
   -3.6828   -0.1310    0.0000 C   0  0
   -3.1931    0.7172    0.0000 C   0  0
   -4.1724    0.1517    0.0000 C   0  0
   -4.6586   -0.1276    0.0000 C   0  0
   -4.6586   -0.6966    0.0000 C   0  0
   -5.1517    0.1552    0.0000 C   0  0
   -5.1517   -0.9828    0.0000 C   0  0
   -4.1724   -0.9828    0.0000 C   0  0
   -4.6655   -1.2655    0.0000 C   0  0
   -5.6448   -0.1276    0.0000 C   0  0
   -5.1552    0.7241    0.0000 C   0  0
   -5.6448   -0.6966    0.0000 C   0  0  1  0  0  0
   -6.1379   -0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  2  0
 11 13  1  6
 12 14  1  0
 12 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  2  0
 35 40  1  0
 36 41  1  0
 41 42  1  6
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08593
LMPR01070270

> <Synonyms>
Eschscholtzxanthin
LMPR01070270

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Eschscholtzxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C\1/C(=C[C@@H](O)CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C/2\C(=C[C@@H](O)CC2(C)C)C)\C)\C

> <MMDid>
5610

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910582D

 43 45  0  0  0  0            999 V2000
   -4.5586   -0.6759    0.0000 C   0  0  2  0  0  0
   -4.5586   -0.1069    0.0000 C   0  0
   -3.8655   -0.6034    0.0000 O   0  0
   -5.0483   -0.9621    0.0000 C   0  0
   -4.5621   -1.2448    0.0000 C   0  0
   -4.0690    0.1724    0.0000 C   0  0
   -5.0483    0.1759    0.0000 C   0  0
   -3.5793   -0.1103    0.0000 C   0  0  2  0  0  0
   -5.5414   -0.6759    0.0000 C   0  0  2  0  0  0
   -5.5414   -0.1069    0.0000 C   0  0
   -5.3379    0.6690    0.0000 C   0  0
   -4.7690    0.6690    0.0000 C   0  0
   -3.0862    0.1690    0.0000 C   0  0
   -6.0345   -0.9586    0.0000 O   0  0
   -2.5966   -0.1138    0.0000 C   0  0
   -3.0862    0.7379    0.0000 C   0  0
   -2.1069    0.1690    0.0000 C   0  0
   -1.6138   -0.1172    0.0000 C   0  0
   -1.1241    0.1655    0.0000 C   0  0
   -0.6310   -0.1207    0.0000 C   0  0
   -1.1207    0.7345    0.0000 C   0  0
   -0.1414    0.1621    0.0000 C   0  0
    0.3483   -0.1241    0.0000 C   0  0
    0.8414    0.1586    0.0000 C   0  0
    1.3310   -0.1276    0.0000 C   0  0
    1.8207    0.1552    0.0000 C   0  0
    1.3310   -0.6931    0.0000 C   0  0
    2.3138   -0.1276    0.0000 C   0  0
    2.8034    0.1517    0.0000 C   0  0
    3.2966   -0.1310    0.0000 C   0  0
    3.7862    0.1517    0.0000 C   0  0
    3.2931   -0.7000    0.0000 C   0  0
    4.2759   -0.1345    0.0000 C   0  0
    4.7690    0.1517    0.0000 C   0  0  2  0  0  0
    5.2586   -0.1310    0.0000 C   0  0
    4.7690    0.7207    0.0000 C   0  0
    5.7517    0.1517    0.0000 C   0  0
    5.5414   -0.6207    0.0000 C   0  0
    4.9724   -0.6207    0.0000 C   0  0
    5.2586    1.0035    0.0000 C   0  0
    4.2724    1.0069    0.0000 C   0  0
    5.7517    0.7207    0.0000 C   0  0  2  0  0  0
    6.2414    1.0103    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  8  3  1  6
  4  9  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 34 33  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  2  0
 36 41  1  0
 37 42  1  0
 42 43  1  6
  6  8  1  0
  9 10  1  0
 40 42  1  0
M  END
> <Source_Id>
C08594
LMPR01070271

> <Synonyms>
Flavoxanthin
LMPR01070271

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Flavoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1)\C=C\C=C(/C)\C=C\[C@H]3C(=C[C@H](O)CC3(C)C)C

> <MMDid>
5611

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -1.3552   -0.9345    0.0000 C   0  0
   -1.3517   -0.1069    0.0000 C   0  0
   -2.0690   -1.3517    0.0000 C   0  0
   -0.6379   -1.3552    0.0000 C   0  0
   -0.6310    0.3034    0.0000 O   0  3
   -2.0690    0.3069    0.0000 C   0  0
   -2.7862   -0.9345    0.0000 C   0  0
   -2.0655   -2.1828    0.0000 O   0  0
    0.0828   -0.9414    0.0000 C   0  0
    0.0862   -0.1138    0.0000 C   0  0
   -2.7862   -0.1069    0.0000 C   0  0
   -2.7793   -2.5966    0.0000 C   0  0
    0.7966   -1.3621    0.0000 O   0  0
    0.8069    0.2966    0.0000 C   0  0
   -3.5034    0.3069    0.0000 O   0  0
    1.5207   -0.1207    0.0000 C   0  0
    0.8069    1.1241    0.0000 C   0  0
    2.2414    0.2897    0.0000 C   0  0
    1.5276    1.5379    0.0000 C   0  0
    2.2448    1.1172    0.0000 C   0  0
    2.9517   -0.1276    0.0000 O   0  0
    1.5310    2.3655    0.0000 O   0  0
    2.9586    1.5310    0.0000 O   0  0
    3.6724    0.2828    0.0000 C   0  0
    0.8138    2.7828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
  7 11  1  0
  9 10  1  0
 19 20  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08595

> <Synonyms>
Capensinidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Capensinidin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(OC)c3cc2O

> <MMDid>
5612

> <Molecular_Formula>
C18H17O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
345.097979

$$$$

  SciTegic01210910582D

 48 50  0  0  1  0            999 V2000
   -4.6414   -0.3483    0.0000 C   0  0  1  0  0  0
   -4.6414   -0.8759    0.0000 C   0  0  2  0  0  0
   -4.1931   -0.6103    0.0000 O   0  0
   -5.1000   -0.0828    0.0000 C   0  0
   -4.1931   -0.0828    0.0000 C   0  0
   -5.1000   -1.1379    0.0000 C   0  0
   -4.1931   -1.1379    0.0000 C   0  0
   -5.5655   -0.3483    0.0000 C   0  0
   -5.3690    0.3724    0.0000 C   0  0
   -4.8414    0.3724    0.0000 C   0  0
   -3.7345   -0.3448    0.0000 C   0  0
   -5.5655   -0.8759    0.0000 C   0  0  2  0  0  0
   -3.2828   -0.0793    0.0000 C   0  0
   -3.7414   -0.8690    0.0000 O   0  0
   -6.0000   -1.1345    0.0000 O   0  0
   -2.8276   -0.3414    0.0000 C   0  0
   -3.2897    0.4483    0.0000 C   0  0
   -2.3724   -0.0759    0.0000 C   0  0
   -1.9172   -0.3379    0.0000 C   0  0
   -1.4621   -0.0724    0.0000 C   0  0
   -1.0069   -0.3345    0.0000 C   0  0
   -1.4655    0.4517    0.0000 C   0  0
   -0.5517   -0.0724    0.0000 C   0  0
   -0.0966   -0.3345    0.0000 C   0  0
    0.3552   -0.0690    0.0000 C   0  0
    0.8103   -0.3310    0.0000 C   0  0
    1.2621   -0.0655    0.0000 C   0  0
    0.8069   -0.8586    0.0000 C   0  0
    1.7207   -0.3276    0.0000 C   0  0
    2.1724   -0.0586    0.0000 C   0  0
    2.6276   -0.3241    0.0000 C   0  0
    3.0862   -0.0586    0.0000 C   0  0
    2.6241   -0.8517    0.0000 C   0  0
    3.5379    0.2069    0.0000 C   0  0
    3.9897    0.4724    0.0000 C   0  0
    4.4448    0.2103    0.0000 C   0  0
    3.9897    1.0000    0.0000 C   0  0  2  0  0  0
    4.9034    0.4724    0.0000 C   0  0
    4.7069   -0.2448    0.0000 C   0  0
    4.1793   -0.2448    0.0000 C   0  0
    4.4448    1.2621    0.0000 C   0  0
    3.8517    1.5103    0.0000 C   0  0
    3.4793    1.1379    0.0000 O   0  0
    4.9034    1.0000    0.0000 C   0  0  1  0  0  0
    5.3621    1.2655    0.0000 O   0  0
    5.8138    1.0035    0.0000 C   0  0
    6.2655    1.2655    0.0000 C   0  0
    5.8069    0.4759    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  1
 13 16  2  0
 13 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 32 34  2  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 39  1  0
 36 40  1  0
 37 41  1  0
 37 42  1  1
 37 43  1  6
 38 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  2  0
  2  3  1  6
  8 12  1  0
 41 44  1  0
M  END
> <Source_Id>
C08596
LMPR01070272

> <Synonyms>
Fucoxanthin
LMPR01070272

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Fucoxanthin

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)\C)\C)[C@](C)(O)C1

> <MMDid>
5613

> <Molecular_Formula>
C42H58O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.42334

$$$$

  SciTegic01210910582D

 76 77  0  0  1  0            999 V2000
   43.2288  -17.0994    0.0000 C   0  0  2  0  0  0
   44.4414  -17.8067    0.0000 C   0  0
   43.2288  -15.7030    0.0000 C   0  0
   42.0072  -17.8251    0.0000 C   0  0
   45.6447  -17.1085    0.0000 C   0  0
   45.1303  -19.0193    0.0000 C   0  0
   43.7248  -19.0193    0.0000 C   0  0
   44.4414  -15.0051    0.0000 C   0  0
   42.0072  -15.0051    0.0000 C   0  0
   40.8039  -17.1085    0.0000 C   0  0
   45.6540  -15.7030    0.0000 C   0  0  2  0  0  0
   39.5913  -17.8067    0.0000 C   0  0
   46.8573  -14.9958    0.0000 O   0  0
   38.3790  -17.0994    0.0000 C   0  0
   39.5913  -19.2028    0.0000 C   0  0
   46.8389  -13.5996    0.0000 C   0  0
   37.1664  -17.7973    0.0000 C   0  0
   45.6356  -12.9014    0.0000 C   0  0
   48.0515  -12.8921    0.0000 O   0  0
   35.9631  -17.0994    0.0000 C   0  0
   44.4140  -13.5996    0.0000 C   0  0
   34.7412  -17.7973    0.0000 C   0  0
   43.2104  -12.9014    0.0000 C   0  0
   33.5379  -17.0994    0.0000 C   0  0
   34.7322  -19.2028    0.0000 C   0  0
   41.9981  -13.6180    0.0000 C   0  0
   32.3254  -17.7790    0.0000 C   0  0
   40.7855  -12.9198    0.0000 C   0  0
   31.1037  -17.0810    0.0000 C   0  0
   39.5729  -13.6180    0.0000 C   0  0
   29.8911  -17.7790    0.0000 C   0  0
   38.3606  -12.9198    0.0000 C   0  0
   28.6878  -17.0810    0.0000 C   0  0
   37.1571  -13.6180    0.0000 C   0  0
   27.4753  -17.7790    0.0000 C   0  0
   28.6878  -15.6756    0.0000 C   0  0
   35.9354  -12.9382    0.0000 C   0  0
   26.2629  -17.0717    0.0000 C   0  0
   34.7228  -13.6364    0.0000 C   0  0
   25.0503  -17.7699    0.0000 C   0  0
   33.5196  -12.9382    0.0000 C   0  0
   23.8377  -17.0627    0.0000 C   0  0
   32.3070  -13.6364    0.0000 C   0  0
   22.6254  -17.7606    0.0000 C   0  0
   23.8894  -15.6572    0.0000 C   0  0
   31.0946  -12.9382    0.0000 C   0  0
   21.4219  -17.0533    0.0000 C   0  0
   29.8821  -13.6454    0.0000 C   0  0
   20.2096  -17.7515    0.0000 C   0  0
   28.6695  -12.9472    0.0000 C   0  0
   19.0060  -17.0533    0.0000 C   0  0
   20.2096  -19.1570    0.0000 C   0  0
   17.7844  -17.7515    0.0000 C   0  0
   18.2897  -15.8226    0.0000 C   0  0
   19.6858  -15.8226    0.0000 C   0  0
   19.0060  -19.8549    0.0000 C   0  0
   21.4219  -19.8549    0.0000 C   0  0
   17.7844  -19.1570    0.0000 C   0  0  1  0  0  0
   16.5718  -19.8459    0.0000 O   0  0
   16.5627  -21.2513    0.0000 C   0  0
   17.7753  -21.9492    0.0000 C   0  0
   15.3501  -21.9402    0.0000 O   0  0
   18.9876  -21.2604    0.0000 C   0  0
   20.2002  -21.9492    0.0000 C   0  0
   21.4128  -21.2513    0.0000 C   0  0
   22.6254  -21.9402    0.0000 C   0  0
   23.8377  -21.2420    0.0000 C   0  0
   25.0503  -21.9402    0.0000 C   0  0
   26.2536  -21.2236    0.0000 C   0  0
   27.4662  -21.9311    0.0000 C   0  0
   28.6878  -21.2236    0.0000 C   0  0
   29.8911  -21.9218    0.0000 C   0  0
   31.1037  -21.2236    0.0000 C   0  0
   32.3254  -21.9128    0.0000 C   0  0
   33.5379  -21.2146    0.0000 C   0  0
   34.7412  -21.9128    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  6
 12 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  2  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 44 47  2  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 51 54  1  0
 51 55  1  0
 52 56  1  0
 52 57  1  0
 53 58  1  0
 58 59  1  1
 59 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
  8 11  1  0
 56 58  1  0
M  END
> <Source_Id>
C08597

> <Synonyms>
Helenien
 Xantofyl palmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helenien

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)C(C)(C)C1)C

> <MMDid>
5614

> <Molecular_Formula>
C72H116O4

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.88736

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    0.3034    0.3621    0.0000 C   0  0
   -0.4069   -0.0517    0.0000 C   0  0
    0.3034    1.1862    0.0000 C   0  0
    1.0207   -0.0483    0.0000 C   0  0
   -0.3966   -0.9379    0.0000 O   0  0
   -1.1241    0.3621    0.0000 C   0  0
   -0.4069    1.6000    0.0000 C   0  0
    1.0207    1.6000    0.0000 O   0  0
    1.7345    0.3621    0.0000 C   0  0
    1.0207   -0.8759    0.0000 O   0  0
   -1.0966   -1.4345    0.0000 C   0  0  2  0  0  0
   -1.1241    1.1862    0.0000 C   0  0
   -1.8379   -0.0517    0.0000 O   0  0
    1.7345    1.1897    0.0000 C   0  0
   -1.8103   -1.0172    0.0000 O   0  0
   -1.0966   -2.2621    0.0000 C   0  0  1  0  0  0
   -1.8379    1.6000    0.0000 O   0  0
    2.4483    1.6000    0.0000 C   0  0
   -2.5310   -1.4345    0.0000 C   0  0  1  0  0  0
   -1.8103   -2.6759    0.0000 C   0  0  2  0  0  0
   -0.3828   -2.6759    0.0000 O   0  0
    3.1586    1.1862    0.0000 C   0  0
    2.4414    2.4241    0.0000 C   0  0
   -2.5310   -2.2621    0.0000 C   0  0  2  0  0  0
   -3.2483   -1.0207    0.0000 C   0  0
   -1.8103   -3.5000    0.0000 O   0  0
    3.8724    1.6000    0.0000 C   0  0
    3.1552    2.8379    0.0000 C   0  0
   -3.2448   -2.6759    0.0000 O   0  0
   -3.9621   -1.4345    0.0000 O   0  0
    3.8690    2.4241    0.0000 C   0  0
    4.5862    2.8379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
 11  5  1  1
  6 12  1  0
  6 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  6
 18 22  2  0
 18 23  1  0
 19 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  1  0
 23 28  2  0
 24 29  1  6
 25 30  1  0
 27 31  2  0
 31 32  1  0
  7 12  2  0
 20 24  1  0
 28 31  1  0
M  END
> <Source_Id>
C08598

> <Synonyms>
Carthamone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carthamone

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(C(=O)\C=C\c3ccc(O)cc3)C(=O)C=C(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5615

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 42 43  0  0  0  0            999 V2000
    4.6621    0.1586    0.0000 C   0  0  2  0  0  0
    5.1552   -0.1241    0.0000 C   0  0
    4.6621    0.7241    0.0000 C   0  0
    4.1724   -0.1276    0.0000 C   0  0
    5.6448    0.1552    0.0000 C   0  0
    5.4379   -0.6172    0.0000 C   0  0
    4.8690   -0.6172    0.0000 C   0  0
    5.1552    1.0103    0.0000 C   0  0
    4.1690    1.0103    0.0000 C   0  0
    3.6828    0.1517    0.0000 C   0  0
    5.6483    0.7241    0.0000 C   0  0  2  0  0  0
    3.1931   -0.1310    0.0000 C   0  0
    6.1379    1.0138    0.0000 O   0  0
    2.7000    0.1483    0.0000 C   0  0
    3.1897   -0.7000    0.0000 C   0  0
    2.2103   -0.1345    0.0000 C   0  0
    1.7172    0.1448    0.0000 C   0  0
    1.2276   -0.1379    0.0000 C   0  0
    0.7345    0.1414    0.0000 C   0  0
    1.2241   -0.7069    0.0000 C   0  0
    0.2448   -0.1414    0.0000 C   0  0
   -0.2448    0.1414    0.0000 C   0  0
   -0.7345   -0.1414    0.0000 C   0  0
   -1.2276    0.1379    0.0000 C   0  0
   -1.7172   -0.1448    0.0000 C   0  0
   -1.2276    0.7069    0.0000 C   0  0
   -2.2103    0.1345    0.0000 C   0  0
   -2.7000   -0.1483    0.0000 C   0  0
   -3.1931    0.1310    0.0000 C   0  0
   -3.6828   -0.1517    0.0000 C   0  0
   -3.1931    0.7000    0.0000 C   0  0
   -4.1724    0.1276    0.0000 C   0  0
   -4.6586   -0.1586    0.0000 C   0  0  2  0  0  0
   -5.1517    0.1241    0.0000 C   0  0
   -4.6586   -0.7241    0.0000 C   0  0
   -5.6448   -0.1586    0.0000 C   0  0
   -5.4414    0.6207    0.0000 C   0  0
   -4.8724    0.6207    0.0000 C   0  0
   -5.1517   -1.0103    0.0000 C   0  0
   -4.1724   -1.0103    0.0000 C   0  0
   -5.6448   -0.7241    0.0000 C   0  0  2  0  0  0
   -6.1379   -1.0069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  6
 12 14  2  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  2  0
 35 40  1  0
 36 41  1  0
 41 42  1  6
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08599
LMPR01070273

> <Synonyms>
Lactucaxanthin
LMPR01070273

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lactucaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
5616

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    1.1022  -12.5156    0.0000 C   0  0
    1.0987  -13.3432    0.0000 C   0  0
    1.8228  -12.1053    0.0000 O   0  0
    0.3849  -12.1018    0.0000 C   0  0
    1.8159  -13.7639    0.0000 C   0  0
    0.3849  -13.7605    0.0000 C   0  0
    2.5366  -12.5191    0.0000 C   0  0  1  0  0  0
   -0.3358  -12.5156    0.0000 C   0  0
    2.5332  -13.3501    0.0000 C   0  0
    1.8125  -14.5915    0.0000 O   0  0
   -0.3358  -13.3432    0.0000 C   0  0
    0.3884  -14.5880    0.0000 O   0  0
   -1.0530  -12.1018    0.0000 O   0  0
    3.2573  -12.1122    0.0000 C   0  0
    3.9746  -12.5294    0.0000 C   0  0
    3.2608  -11.2846    0.0000 C   0  0
    4.6884  -12.1191    0.0000 C   0  0
    3.9815  -10.8708    0.0000 C   0  0
    4.6918  -11.2915    0.0000 C   0  0
    5.4056  -12.5329    0.0000 O   0  0
    5.4125  -10.8777    0.0000 O   0  0
    6.1263  -12.1260    0.0000 C   0  0  1  0  0  0
    6.1297  -11.2949    0.0000 C   0  0  1  0  0  0
    6.8435  -12.5398    0.0000 C   0  0
    7.5642  -12.1329    0.0000 O   0  0
    6.8504  -10.8846    0.0000 C   0  0
    7.5642  -11.3053    0.0000 C   0  0
    6.8504  -10.0536    0.0000 C   0  0
    8.2849  -10.8915    0.0000 C   0  0
    7.5711   -9.6467    0.0000 C   0  0
    8.2884  -10.0605    0.0000 C   0  0
    9.0022  -11.3087    0.0000 O   0  0
    9.0091   -9.6501    0.0000 O   0  0
    9.7228  -10.8949    0.0000 C   0  0
  7  9  1  0
  8 11  1  0
  7 14  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  1
 24 25  1  0
 18 19  1  0
 22 23  1  0
 23 26  1  6
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 29 32  1  0
 31 33  1  0
 32 34  1  0
 30 31  1  0
M  END
> <Source_Id>
C08600

> <Synonyms>
Silandrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Silandrin

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2Oc3ccc(cc3O[C@@H]2CO)[C@@H]4CC(=O)c5c(O)cc(O)cc5O4

> <MMDid>
5617

> <Molecular_Formula>
C25H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.126385

$$$$

  SciTegic01210910582D

 42 43  0  0  0  0            999 V2000
    4.6621    0.1310    0.0000 C   0  0  2  0  0  0
    5.1552   -0.1517    0.0000 C   0  0
    4.6621    0.7000    0.0000 C   0  0
    4.1724   -0.1552    0.0000 C   0  0
    5.6448    0.1310    0.0000 C   0  0
    5.4379   -0.6414    0.0000 C   0  0
    4.8690   -0.6414    0.0000 C   0  0
    5.1552    0.9828    0.0000 C   0  0
    4.1690    0.9862    0.0000 C   0  0
    3.6828    0.1276    0.0000 C   0  0
    5.6483    0.6966    0.0000 C   0  0  2  0  0  0
    3.1931   -0.1517    0.0000 C   0  0
    6.1379    0.9897    0.0000 O   0  0
    2.7000    0.1310    0.0000 C   0  0
    3.1897   -0.7207    0.0000 C   0  0
    2.2103   -0.1483    0.0000 C   0  0
    1.7172    0.1345    0.0000 C   0  0
    1.2276   -0.1448    0.0000 C   0  0
    0.7345    0.1379    0.0000 C   0  0
    1.2241   -0.7138    0.0000 C   0  0
    0.2448   -0.1414    0.0000 C   0  0
   -0.2448    0.1414    0.0000 C   0  0
   -0.7345   -0.1414    0.0000 C   0  0
   -1.2276    0.1414    0.0000 C   0  0
   -1.7172   -0.1379    0.0000 C   0  0
   -1.2276    0.7103    0.0000 C   0  0
   -2.2103    0.1448    0.0000 C   0  0
   -2.7000   -0.1345    0.0000 C   0  0
   -3.1931    0.1483    0.0000 C   0  0
   -3.6828   -0.1310    0.0000 C   0  0
   -3.1931    0.7172    0.0000 C   0  0
   -4.1724    0.1517    0.0000 C   0  0
   -4.6586   -0.1276    0.0000 C   0  0
   -5.1517    0.1552    0.0000 C   0  0
   -4.6586   -0.6966    0.0000 C   0  0
   -5.6448   -0.1276    0.0000 C   0  0
   -4.8724    0.6483    0.0000 C   0  0
   -5.4414    0.6483    0.0000 C   0  0
   -5.1517   -0.9828    0.0000 C   0  0
   -4.1724   -0.9828    0.0000 C   0  0
   -5.6448   -0.6966    0.0000 C   0  0  1  0  0  0
   -6.1379   -0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  6
 12 14  2  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
 41 42  1  1
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08601
LMPR01070274

> <Synonyms>
Lutein
 Xanthophyll
LMPR01070274

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lutein

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
5618

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910582D

 43 45  0  0  0  0            999 V2000
   -4.5621   -0.1310    0.0000 C   0  0  1  0  0  0
   -4.5621   -0.7000    0.0000 C   0  0  2  0  0  0
   -4.0759   -0.4172    0.0000 O   0  0
   -5.0552    0.1517    0.0000 C   0  0
   -4.0759    0.1517    0.0000 C   0  0
   -5.0552   -0.9862    0.0000 C   0  0
   -4.0759   -0.9862    0.0000 C   0  0
   -5.5483   -0.1310    0.0000 C   0  0
   -4.7759    0.6448    0.0000 C   0  0
   -5.3448    0.6448    0.0000 C   0  0
   -3.5862   -0.1310    0.0000 C   0  0
   -5.5483   -0.7000    0.0000 C   0  0  2  0  0  0
   -3.0931    0.1517    0.0000 C   0  0
   -6.0414   -0.9828    0.0000 O   0  0
   -2.6034   -0.1310    0.0000 C   0  0
   -3.0931    0.7172    0.0000 C   0  0
   -2.1138    0.1517    0.0000 C   0  0
   -1.6207   -0.1310    0.0000 C   0  0
   -1.1310    0.1517    0.0000 C   0  0
   -0.6379   -0.1310    0.0000 C   0  0
   -1.1310    0.7172    0.0000 C   0  0
   -0.1483    0.1517    0.0000 C   0  0
    0.3414   -0.1310    0.0000 C   0  0
    0.8310    0.1517    0.0000 C   0  0
    1.3241   -0.1310    0.0000 C   0  0
    1.8138    0.1517    0.0000 C   0  0
    1.3241   -0.7000    0.0000 C   0  0
    2.3069   -0.1310    0.0000 C   0  0
    2.7966    0.1517    0.0000 C   0  0
    3.2897   -0.1310    0.0000 C   0  0
    3.7793    0.1517    0.0000 C   0  0
    3.2897   -0.7000    0.0000 C   0  0
    4.2690   -0.1310    0.0000 C   0  0
    4.7586    0.1517    0.0000 C   0  0  2  0  0  0
    5.2517   -0.1310    0.0000 C   0  0
    4.7621    0.7207    0.0000 C   0  0
    5.7414    0.1517    0.0000 C   0  0
    5.5345   -0.6207    0.0000 C   0  0
    4.9655   -0.6207    0.0000 C   0  0
    5.2517    1.0035    0.0000 C   0  0
    4.2690    1.0069    0.0000 C   0  0
    5.7448    0.7207    0.0000 C   0  0  2  0  0  0
    6.2345    1.0103    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 34 33  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  2  0
 36 41  1  0
 37 42  1  0
 42 43  1  6
  2  3  1  6
  8 12  1  0
 40 42  1  0
M  END
> <Source_Id>
C08602
LMPR01070275

> <Synonyms>
Lutein 5,6-epoxide
LMPR01070275

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lutein 5,6-epoxide

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C\[C@H]3C(=C[C@H](O)CC3(C)C)C

> <MMDid>
5619

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910582D

 41 40  0  0  0  0            999 V2000
   -2.3379    0.1069    0.0000 C   0  0
   -2.7207   -0.1138    0.0000 C   0  0
   -1.9552   -0.1138    0.0000 C   0  0
   -2.3379    0.5517    0.0000 C   0  0
   -3.1069    0.1069    0.0000 C   0  0
   -1.5724    0.1069    0.0000 C   0  0
   -3.4897   -0.1138    0.0000 C   0  0
   -1.1897   -0.1138    0.0000 C   0  0
   -3.8724    0.1069    0.0000 C   0  0
   -0.8034    0.1069    0.0000 C   0  0
   -4.2586   -0.1138    0.0000 C   0  0
   -3.8724    0.5517    0.0000 C   0  0
   -0.4207   -0.1138    0.0000 C   0  0
   -0.8034    0.5517    0.0000 C   0  0
   -4.6414    0.1069    0.0000 C   0  0
   -0.0379    0.1069    0.0000 C   0  0
   -5.0241   -0.1138    0.0000 C   0  0
    0.3483   -0.1138    0.0000 C   0  0
   -5.4069    0.1069    0.0000 C   0  0
    0.7310    0.1069    0.0000 C   0  0
   -5.7897   -0.1138    0.0000 C   0  0
   -5.4069    0.5517    0.0000 C   0  0
    1.1138   -0.1138    0.0000 C   0  0
   -6.1759    0.1069    0.0000 O   0  0
    1.4966    0.1069    0.0000 C   0  0
    1.1138   -0.5586    0.0000 C   0  0
    1.8793   -0.1138    0.0000 C   0  0
    2.2655    0.1069    0.0000 C   0  0
    2.6483   -0.1138    0.0000 C   0  0
    3.0310    0.1069    0.0000 C   0  0
    2.6483   -0.5586    0.0000 C   0  0
    3.4172   -0.1138    0.0000 C   0  0
    3.8000    0.1069    0.0000 C   0  0
    4.1828   -0.1138    0.0000 C   0  0
    4.5655    0.1069    0.0000 C   0  0
    4.1828   -0.5586    0.0000 C   0  0
    4.9483   -0.1138    0.0000 C   0  0
    5.3345    0.1069    0.0000 C   0  0
    5.7172   -0.1138    0.0000 C   0  0
    6.1000    0.1069    0.0000 C   0  0
    5.7172   -0.5586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  2  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
M  END
> <Source_Id>
C08603
LMPR01070276

> <Synonyms>
Lycoxanthin
LMPR01070276

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lycoxanthin

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CO)\C)\C)\C)C

> <MMDid>
5620

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.6448    0.7862    0.0000 C   0  0
   -0.6483   -0.0414    0.0000 C   0  0
    0.0759    1.2000    0.0000 C   0  0
   -1.3586    1.2069    0.0000 O   0  3
    0.0034   -0.4172    0.0000 O   0  0
   -1.3655   -0.4517    0.0000 C   0  0
    0.7931    0.7828    0.0000 C   0  0
    0.0759    2.0310    0.0000 C   0  0
   -2.0793    0.7931    0.0000 C   0  0
    0.7793   -0.8724    0.0000 C   0  0  2  0  0  0
   -2.0828   -0.0345    0.0000 C   0  0
    1.5138    1.1966    0.0000 C   0  0
    0.7966    2.4448    0.0000 C   0  0
   -2.7966    1.2103    0.0000 C   0  0
    0.7793   -1.6965    0.0000 O   0  0
    1.4966   -0.4586    0.0000 C   0  0  1  0  0  0
   -2.7966   -0.4483    0.0000 C   0  0
    1.5172    2.0276    0.0000 C   0  0
    2.2276    0.7828    0.0000 O   0  0
   -3.5138    0.7931    0.0000 C   0  0
    1.4966   -2.1103    0.0000 C   0  0  1  0  0  0
    2.2069   -0.8724    0.0000 C   0  0  2  0  0  0
    1.4966    0.3655    0.0000 O   0  0
   -3.5138   -0.0345    0.0000 C   0  0
   -2.7966   -1.2724    0.0000 O   0  0
    2.2310    2.4379    0.0000 O   0  0
   -4.2276    1.2034    0.0000 O   0  0
    2.2069   -1.6965    0.0000 C   0  0  2  0  0  0
    1.4966   -2.9345    0.0000 C   0  0
    2.9241   -0.4586    0.0000 O   0  0
    2.9241   -2.1069    0.0000 O   0  0
    0.7828   -3.3483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  1  6
 17 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 28 31  1  6
 29 32  1  0
  9 11  2  0
 13 18  1  0
 20 24  1  0
 22 28  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08604

> <Synonyms>
Cyanidin 3-O-glucoside
 Cyanidin 3-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5621

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
449.108939

$$$$

  SciTegic01210910582D

 41 43  0  0  0  0            999 V2000
   -4.9517   -0.1276    0.0000 C   0  0
   -4.9517   -0.7448    0.0000 C   0  0
   -4.4138    0.1828    0.0000 C   0  0
   -5.4828    0.1828    0.0000 C   0  0
   -4.2069   -0.8759    0.0000 O   0  0
   -5.4828   -1.0552    0.0000 C   0  0
   -4.9517   -1.3586    0.0000 C   0  0
   -3.8793   -0.1241    0.0000 C   0  0
   -6.0172   -0.1276    0.0000 C   0  0
   -5.7966    0.7172    0.0000 C   0  0
   -5.1793    0.7172    0.0000 C   0  0
   -6.0172   -0.7448    0.0000 C   0  0
   -3.3483    0.1862    0.0000 C   0  0
   -2.8138   -0.1241    0.0000 C   0  0
   -3.3517    0.8034    0.0000 C   0  0
   -2.2793    0.1862    0.0000 C   0  0
   -1.7483   -0.1241    0.0000 C   0  0
   -1.2138    0.1862    0.0000 C   0  0
   -0.6793   -0.1241    0.0000 C   0  0
   -1.2172    0.8034    0.0000 C   0  0
   -0.1483    0.1862    0.0000 C   0  0
    0.3862   -0.1241    0.0000 C   0  0
    0.9207    0.1862    0.0000 C   0  0
    1.4552   -0.1241    0.0000 C   0  0
    1.9862    0.1862    0.0000 C   0  0
    1.4517   -0.7414    0.0000 C   0  0
    2.5207   -0.1241    0.0000 C   0  0
    3.0552    0.1862    0.0000 C   0  0
    3.5862   -0.1241    0.0000 C   0  0
    4.1207    0.1862    0.0000 C   0  0
    3.5828   -0.7414    0.0000 C   0  0
    4.6552   -0.1241    0.0000 C   0  0
    5.1862    0.1862    0.0000 C   0  0
    5.7207   -0.1241    0.0000 C   0  0
    5.1897    0.8000    0.0000 C   0  0
    6.2552    0.1828    0.0000 C   0  0
    5.4069   -0.6586    0.0000 C   0  0
    6.0241   -0.6586    0.0000 C   0  0
    5.7207    1.1103    0.0000 C   0  0
    4.6552    1.1103    0.0000 C   0  0
    6.2586    0.8000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  5  8  1  0
  9 12  1  0
 39 41  1  0
M  END
> <Source_Id>
C08605
LMPR01070277

> <Synonyms>
Mutatochrome
 Citroxanthin
LMPR01070277

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Mutatochrome

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C1OC2(C)CCCC(C)(C)C2=C1)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C

> <MMDid>
5622

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   13.5637  -17.8133    0.0000 C   0  0  1  0  0  0
   13.5637  -19.2171    0.0000 C   0  0  2  0  0  0
   14.7715  -18.5023    0.0000 O   0  0
   12.3472  -17.1073    0.0000 C   0  0  1  0  0  0
   14.7715  -17.0989    0.0000 C   0  0
   12.3472  -19.9147    0.0000 C   0  0
   14.7715  -19.9147    0.0000 C   0  0
   11.1307  -17.8133    0.0000 C   0  0
   13.0362  -15.8907    0.0000 C   0  0
   11.6325  -15.8907    0.0000 C   0  0
   15.9711  -17.7963    0.0000 C   0  0
   11.1307  -19.2171    0.0000 C   0  0  2  0  0  0
   17.1876  -17.0902    0.0000 C   0  0
    9.9142  -19.9061    0.0000 O   0  0
   18.3957  -17.7879    0.0000 C   0  0
   17.1792  -15.6951    0.0000 C   0  0
   19.6121  -17.0902    0.0000 C   0  0
   20.8202  -17.7879    0.0000 C   0  0
   22.0282  -17.0818    0.0000 C   0  0
   23.2447  -17.7792    0.0000 C   0  0
   22.0282  -15.6781    0.0000 C   0  0
   24.4528  -17.0732    0.0000 C   0  0
   25.6606  -17.7709    0.0000 C   0  0
   26.8771  -17.0648    0.0000 C   0  0
   28.0853  -17.7622    0.0000 C   0  0
   29.2932  -17.0562    0.0000 C   0  0
   30.5096  -17.7538    0.0000 C   0  0
   31.7177  -17.0478    0.0000 C   0  0
   32.9342  -17.7452    0.0000 C   0  0
   34.1424  -17.0392    0.0000 C   0  0
   32.9258  -19.1490    0.0000 C   0  0
   35.3434  -17.7242    0.0000 C   0  0
   36.5502  -18.4382    0.0000 C   0  0
   36.5502  -19.8387    0.0000 C   0  0  1  0  0  0
   37.7631  -20.5390    0.0000 C   0  0
   38.9761  -19.8387    0.0000 C   0  0  1  0  0  0
   38.9761  -18.4382    0.0000 C   0  0
   37.7631  -17.7379    0.0000 C   0  0  2  0  0  0
   38.7444  -16.7575    0.0000 C   0  0
   40.1903  -20.5398    0.0000 O   0  0
   35.1964  -20.2122    0.0000 C   0  0
   36.1767  -21.1925    0.0000 C   0  0
   36.7837  -16.7575    0.0000 O   0  0
   28.0891  -19.1769    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  4  8  1  0
  4  9  1  1
  4 10  1  6
  5 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  2  3  1  6
  8 12  1  0
 30 32  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 38 39  1  1
 36 40  1  1
 34 41  1  1
 34 42  1  6
 38 43  1  6
 25 44  1  0
M  END
> <Source_Id>
C08606
HMDB03020
LMPR01070278

> <Synonyms>
Neoxanthin
 all-trans-Neoxanthin
Neoxanthin
LMPR01070278

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Neoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C

> <MMDid>
5623

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910582D

 42 42  0  0  0  0            999 V2000
   -4.7034   -0.0483    0.0000 C   0  0
   -5.1448    0.2069    0.0000 C   0  0
   -4.7034   -0.5586    0.0000 C   0  0
   -4.2690    0.2034    0.0000 C   0  0
   -5.5828   -0.0483    0.0000 C   0  0
   -4.8966    0.6483    0.0000 C   0  0
   -5.4035    0.6483    0.0000 C   0  0
   -5.1448   -0.8103    0.0000 C   0  0
   -4.2655   -0.8103    0.0000 C   0  0
   -3.8310   -0.0517    0.0000 C   0  0
   -5.5828   -0.5586    0.0000 C   0  0
   -3.3931    0.2000    0.0000 C   0  0
   -2.9552   -0.0552    0.0000 C   0  0
   -3.3966    0.7069    0.0000 C   0  0
   -2.5138    0.1966    0.0000 C   0  0
   -2.0759   -0.0586    0.0000 C   0  0
   -1.6379    0.1966    0.0000 C   0  0
   -1.2000   -0.0586    0.0000 C   0  0
   -1.6414    0.7034    0.0000 C   0  0
   -0.7621    0.1931    0.0000 C   0  0
   -0.3241   -0.0621    0.0000 C   0  0
    0.1138    0.1897    0.0000 C   0  0
    0.5552   -0.0655    0.0000 C   0  0
    0.9931    0.1862    0.0000 C   0  0
    0.5517   -0.5724    0.0000 C   0  0
    1.4310   -0.0690    0.0000 C   0  0
    1.8690    0.1862    0.0000 C   0  0
    2.3069   -0.0690    0.0000 C   0  0
    2.7448    0.1828    0.0000 C   0  0
    2.3034   -0.5793    0.0000 C   0  0
    3.1828   -0.0724    0.0000 C   0  0
    3.6241    0.1793    0.0000 C   0  0
    4.0621   -0.0759    0.0000 C   0  0
    4.5000    0.1759    0.0000 C   0  0
    4.0586   -0.5828    0.0000 C   0  0
    4.9379   -0.0759    0.0000 C   0  0
    5.3793    0.1759    0.0000 C   0  0
    5.8138   -0.0828    0.0000 C   0  0
    6.2517    0.1724    0.0000 C   0  0
    5.8103   -0.5862    0.0000 C   0  0
    6.2517    0.6793    0.0000 O   0  0
    6.6931   -0.0828    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  2  0
  8 11  1  0
M  END
> <Source_Id>
C08607
LMPR01070279

> <Synonyms>
Neurosporaxanthin
LMPR01070279

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neurosporaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O

> <MMDid>
5624

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910582D

 28 27  0  0  0  0            999 V2000
    3.8034   -0.1586    0.0000 C   0  0
    4.3862    0.1793    0.0000 C   0  0
    3.2172    0.1759    0.0000 C   0  0
    3.8034   -0.8345    0.0000 C   0  0
    4.9690   -0.1517    0.0000 C   0  0
    2.6310   -0.1586    0.0000 C   0  0
    5.5517    0.1828    0.0000 C   0  0
    2.0448    0.1724    0.0000 C   0  0
    5.5517    0.8621    0.0000 O   0  0
    6.1379   -0.1483    0.0000 O   0  0
    1.4621   -0.1621    0.0000 C   0  0
    0.8759    0.1690    0.0000 C   0  0
    1.4621   -0.8414    0.0000 C   0  0
    0.2897   -0.1655    0.0000 C   0  0
   -0.2897    0.1655    0.0000 C   0  0
   -0.8759   -0.1690    0.0000 C   0  0
   -1.4621    0.1621    0.0000 C   0  0
   -2.0448   -0.1724    0.0000 C   0  0
   -1.4621    0.8414    0.0000 C   0  0
   -2.6310    0.1586    0.0000 C   0  0
   -3.2172   -0.1759    0.0000 C   0  0
   -3.8000    0.1552    0.0000 C   0  0
   -4.3862   -0.1793    0.0000 C   0  0
   -3.8034    0.8345    0.0000 C   0  0
   -4.9690    0.1517    0.0000 C   0  0
   -5.5517   -0.1828    0.0000 C   0  0
   -5.5517   -0.8621    0.0000 O   0  0
   -6.1379    0.1483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C08608
LMPR01070209

> <Synonyms>
Norbixin
LMPR01070209

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Norbixin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)O)\C=C\C=C(/C)\C=C\C(=O)O

> <MMDid>
5625

> <Molecular_Formula>
C24H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.19876

$$$$

  SciTegic01210910582D

 76 77  0  0  0  0            999 V2000
    4.3207    0.1172    0.0000 C   0  0
    4.7759   -0.1448    0.0000 C   0  0
    4.3207    0.6414    0.0000 C   0  0
    3.8655   -0.1414    0.0000 C   0  0
    5.2310    0.1172    0.0000 C   0  0
    4.5069   -0.6000    0.0000 C   0  0
    5.0345   -0.6000    0.0000 C   0  0
    4.7759    0.9034    0.0000 C   0  0
    3.8655    0.9069    0.0000 C   0  0
    3.4103    0.1207    0.0000 C   0  0
    5.2310    0.6414    0.0000 C   0  0  1  0  0  0
    2.9552   -0.1414    0.0000 C   0  0
    5.6828    0.9103    0.0000 O   0  0
    2.5035    0.1241    0.0000 C   0  0
    2.9552   -0.6655    0.0000 C   0  0
    5.6793    1.4345    0.0000 C   0  0
    2.0483   -0.1379    0.0000 C   0  0
    5.2276    1.6931    0.0000 C   0  0
    6.1345    1.6965    0.0000 O   0  0
    1.5931    0.1241    0.0000 C   0  0
    4.7724    1.4310    0.0000 C   0  0
    1.1379   -0.1345    0.0000 C   0  0
    4.3172    1.6897    0.0000 C   0  0
    0.6828    0.1276    0.0000 C   0  0
    1.1379   -0.6621    0.0000 C   0  0
    3.8621    1.4276    0.0000 C   0  0
    0.2310   -0.1310    0.0000 C   0  0
    3.4069    1.6897    0.0000 C   0  0
   -0.2241    0.1310    0.0000 C   0  0
    2.9552    1.4241    0.0000 C   0  0
   -0.6793   -0.1310    0.0000 C   0  0
    2.5000    1.6862    0.0000 C   0  0
   -1.1345    0.1345    0.0000 C   0  0
    2.0448    1.4241    0.0000 C   0  0
   -1.5897   -0.1276    0.0000 C   0  0
   -1.1310    0.6586    0.0000 C   0  0
    1.5897    1.6828    0.0000 C   0  0
   -2.0414    0.1345    0.0000 C   0  0
    1.1345    1.4207    0.0000 C   0  0
   -2.4966   -0.1241    0.0000 C   0  0
    0.6828    1.6793    0.0000 C   0  0
   -2.9517    0.1379    0.0000 C   0  0
    0.2276    1.4172    0.0000 C   0  0
   -3.4069   -0.1207    0.0000 C   0  0
   -2.9517    0.6655    0.0000 C   0  0
   -0.2276    1.6759    0.0000 C   0  0
   -3.8621    0.1414    0.0000 C   0  0
   -0.6828    1.4138    0.0000 C   0  0
   -4.3138   -0.1207    0.0000 C   0  0
   -1.1379    1.6759    0.0000 C   0  0
   -4.7690    0.1448    0.0000 C   0  0
   -4.3138   -0.6448    0.0000 C   0  0
   -5.2241   -0.1207    0.0000 C   0  0
   -4.5103    0.6000    0.0000 C   0  0
   -5.0345    0.6000    0.0000 C   0  0
   -4.7690   -0.9069    0.0000 C   0  0
   -3.8586   -0.9069    0.0000 C   0  0
   -5.2241   -0.6448    0.0000 C   0  0  1  0  0  0
   -5.6828   -0.9069    0.0000 O   0  0
   -5.6828   -1.4276    0.0000 C   0  0
   -5.2310   -1.6931    0.0000 C   0  0
   -6.1414   -1.6897    0.0000 O   0  0
   -4.7759   -1.4276    0.0000 C   0  0
   -4.3241   -1.6897    0.0000 C   0  0
   -3.8690   -1.4276    0.0000 C   0  0
   -3.4138   -1.6862    0.0000 C   0  0
   -2.9586   -1.4241    0.0000 C   0  0
   -2.5069   -1.6828    0.0000 C   0  0
   -2.0517   -1.4207    0.0000 C   0  0
   -1.5966   -1.6828    0.0000 C   0  0
   -1.1414   -1.4172    0.0000 C   0  0
   -0.6862   -1.6793    0.0000 C   0  0
   -0.2345   -1.4172    0.0000 C   0  0
    0.2207   -1.6759    0.0000 C   0  0
    0.6759   -1.4138    0.0000 C   0  0
    1.1310   -1.6724    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  2  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 44 47  2  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 51 54  1  0
 51 55  1  0
 52 56  1  0
 52 57  1  0
 53 58  1  0
 58 59  1  1
 59 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
  8 11  1  0
 56 58  1  0
M  END
> <Source_Id>
C08609

> <Synonyms>
Physalien
 Zeaxanthin dipalmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Physalien

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)C(C)(C)C1)C

> <MMDid>
5626

> <Molecular_Formula>
C72H116O4

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.88736

$$$$

  SciTegic01210910582D

 42 43  0  0  0  0            999 V2000
    4.6655    0.1310    0.0000 C   0  0
    4.6655    0.7000    0.0000 C   0  0
    5.1552   -0.1517    0.0000 C   0  0
    4.1759   -0.1483    0.0000 C   0  0
    5.1586    0.9828    0.0000 C   0  0
    4.0966    0.7000    0.0000 C   0  0
    4.3793    1.1931    0.0000 C   0  0
    5.6483    0.1310    0.0000 C   0  0
    5.1552   -0.7207    0.0000 C   0  0
    3.6862    0.1345    0.0000 C   0  0
    5.6483    0.6966    0.0000 C   0  0
    3.1966   -0.1448    0.0000 C   0  0
    6.1414    0.9828    0.0000 O   0  0
    2.7034    0.1379    0.0000 C   0  0
    3.1931   -0.7138    0.0000 C   0  0
    2.2138   -0.1414    0.0000 C   0  0
    1.7207    0.1414    0.0000 C   0  0
    1.2310   -0.1379    0.0000 C   0  0
    0.7379    0.1448    0.0000 C   0  0
    1.2276   -0.7069    0.0000 C   0  0
    0.2483   -0.1379    0.0000 C   0  0
   -0.2414    0.1448    0.0000 C   0  0
   -0.7310   -0.1345    0.0000 C   0  0
   -1.2241    0.1483    0.0000 C   0  0
   -1.7138   -0.1310    0.0000 C   0  0
   -1.2207    0.7172    0.0000 C   0  0
   -2.2069    0.1517    0.0000 C   0  0
   -2.6966   -0.1276    0.0000 C   0  0
   -3.1897    0.1552    0.0000 C   0  0
   -3.6793   -0.1241    0.0000 C   0  0
   -3.1862    0.7241    0.0000 C   0  0
   -4.1690    0.1586    0.0000 C   0  0
   -4.6552   -0.1207    0.0000 C   0  0
   -4.6552   -0.6897    0.0000 C   0  0
   -5.1483    0.1621    0.0000 C   0  0
   -5.1483   -0.9759    0.0000 C   0  0
   -4.5138   -1.2379    0.0000 C   0  0
   -4.1103   -0.8345    0.0000 C   0  0
   -5.6414   -0.1207    0.0000 C   0  0
   -5.1483    0.7276    0.0000 C   0  0
   -5.6414   -0.6897    0.0000 C   0  0
   -6.1345   -0.9759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  2  0
 35 40  1  0
 36 41  1  0
 41 42  2  0
  8 11  1  0
 39 41  1  0
M  END
> <Source_Id>
C08610
LMPR01070280

> <Synonyms>
Rhodoxanthin
LMPR01070280

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rhodoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C/2\C(=CC(=O)CC2(C)C)C)\C)\C

> <MMDid>
5627

> <Molecular_Formula>
C40H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.38108

$$$$

  SciTegic01210910582D

 41 41  0  0  0  0            999 V2000
   -4.2448   -0.0138    0.0000 C   0  0
   -4.6828    0.2414    0.0000 C   0  0
   -4.2448   -0.5241    0.0000 C   0  0
   -3.8069    0.2379    0.0000 C   0  0
   -5.1207   -0.0138    0.0000 C   0  0
   -4.9379    0.6793    0.0000 C   0  0
   -4.4310    0.6793    0.0000 C   0  0
   -4.6828   -0.7759    0.0000 C   0  0
   -3.8034   -0.7759    0.0000 C   0  0
   -3.3690   -0.0172    0.0000 C   0  0
   -5.1207   -0.5241    0.0000 C   0  0  1  0  0  0
   -2.9310    0.2345    0.0000 C   0  0
   -5.5621   -0.7724    0.0000 O   0  0
   -2.4897   -0.0207    0.0000 C   0  0
   -2.9276    0.7414    0.0000 C   0  0
   -2.0517    0.2310    0.0000 C   0  0
   -1.6138   -0.0241    0.0000 C   0  0
   -1.1759    0.2310    0.0000 C   0  0
   -0.7379   -0.0241    0.0000 C   0  0
   -1.1759    0.7379    0.0000 C   0  0
   -0.3000    0.2276    0.0000 C   0  0
    0.1379   -0.0276    0.0000 C   0  0
    0.5793    0.2241    0.0000 C   0  0
    1.0172   -0.0310    0.0000 C   0  0
    1.4552    0.2207    0.0000 C   0  0
    1.0138   -0.5379    0.0000 C   0  0
    1.8931   -0.0345    0.0000 C   0  0
    2.3310    0.2207    0.0000 C   0  0
    2.7690   -0.0345    0.0000 C   0  0
    3.2069    0.2172    0.0000 C   0  0
    2.7690   -0.5448    0.0000 C   0  0
    3.6448   -0.0379    0.0000 C   0  0
    4.0862    0.2138    0.0000 C   0  0
    4.5241   -0.0414    0.0000 C   0  0
    4.9621    0.2103    0.0000 C   0  0
    4.5207   -0.5483    0.0000 C   0  0
    5.3965   -0.0448    0.0000 C   0  0
    5.8379    0.2103    0.0000 C   0  0
    6.2759   -0.0448    0.0000 C   0  0
    6.7138    0.2069    0.0000 C   0  0
    6.2759   -0.5552    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
  8 11  1  0
M  END
> <Source_Id>
C08611
LMPR01070281

> <Synonyms>
Rubixanthin
LMPR01070281

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rubixanthin

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)\C)\C)\C)C

> <MMDid>
5628

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910582D

 52 57  0  0  0  0            999 V2000
   -0.4483    2.1241    0.0000 C   0  0
   -0.4517    1.3276    0.0000 C   0  0
    0.2414    2.5069    0.0000 C   0  0
   -1.1276    2.5138    0.0000 O   0  3
    0.1690    0.8966    0.0000 O   0  0
   -1.1345    0.9276    0.0000 C   0  0
    0.2414    3.3000    0.0000 C   0  0
    0.9276    2.1138    0.0000 C   0  0
   -1.8138    2.1276    0.0000 C   0  0
    0.1724    0.1345    0.0000 C   0  0  1  0  0  0
   -1.8172    1.3345    0.0000 C   0  0
    0.9310    3.7000    0.0000 C   0  0
    1.6138    2.5035    0.0000 C   0  0
   -2.5069    2.5172    0.0000 C   0  0
    0.8517   -0.2586    0.0000 C   0  0  2  0  0  0
   -0.5138   -0.2586    0.0000 O   0  0
   -2.5069    0.9310    0.0000 C   0  0
    1.6172    3.2966    0.0000 C   0  0
    0.9345    4.4724    0.0000 O   0  0
   -3.1966    2.1276    0.0000 C   0  0
    1.5379    0.1345    0.0000 O   0  0
    0.8517   -1.0448    0.0000 C   0  0  2  0  0  0
   -0.5138   -1.0448    0.0000 C   0  0  1  0  0  0
   -3.1966    1.3345    0.0000 C   0  0
   -2.5069    0.1379    0.0000 O   0  0
    2.3034    3.6931    0.0000 O   0  0
   -3.8931    2.5172    0.0000 O   0  0
    2.3586    0.6310    0.0000 C   0  0  1  0  0  0
    0.1724   -1.4448    0.0000 C   0  0  2  0  0  0
    1.5345   -1.4448    0.0000 O   0  0
   -1.2000   -1.4448    0.0000 C   0  0
    2.3586    1.4207    0.0000 C   0  0  1  0  0  0
    3.0483    0.2414    0.0000 O   0  0
    0.1724   -2.2310    0.0000 O   0  0
   -1.1966   -2.2690    0.0000 O   0  0
    3.0483    1.8207    0.0000 C   0  0  2  0  0  0
    1.6759    1.8207    0.0000 O   0  0
    3.7310    0.6310    0.0000 C   0  0
   -1.1793   -3.2897    0.0000 C   0  0  2  0  0  0
    3.7310    1.4207    0.0000 C   0  0  1  0  0  0
    3.0483    2.6138    0.0000 O   0  0
   -1.8586   -3.6862    0.0000 O   0  0
   -0.4966   -3.6862    0.0000 C   0  0  1  0  0  0
    4.4172    1.8207    0.0000 O   0  0
   -1.8586   -4.4793    0.0000 C   0  0  1  0  0  0
   -0.4966   -4.4793    0.0000 C   0  0  2  0  0  0
    0.1828   -3.2931    0.0000 O   0  0
   -1.1793   -4.8724    0.0000 C   0  0  2  0  0  0
   -2.5379   -4.8724    0.0000 C   0  0
    0.1828   -4.8724    0.0000 O   0  0
   -1.1793   -5.6552    0.0000 O   0  0
   -3.2310   -4.4793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 14 20  2  0
 15 21  1  6
 15 22  1  0
 16 23  1  0
 17 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 28 21  1  1
 22 29  1  0
 22 30  1  1
 23 31  1  1
 28 32  1  0
 28 33  1  0
 29 34  1  1
 31 35  1  0
 32 36  1  0
 32 37  1  6
 33 38  1  0
 39 35  1  1
 36 40  1  0
 36 41  1  1
 39 42  1  0
 39 43  1  0
 40 44  1  6
 42 45  1  0
 43 46  1  0
 43 47  1  6
 45 48  1  0
 45 49  1  1
 46 50  1  1
 48 51  1  6
 49 52  1  0
  9 11  2  0
 13 18  2  0
 20 24  1  0
 23 29  1  0
 38 40  1  0
 46 48  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08612

> <Synonyms>
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5629

> <Molecular_Formula>
C32H39O20

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
743.204024

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
   -4.5448   -0.0345    0.0000 C   0  0
   -5.0000    0.2276    0.0000 C   0  0
   -4.5448   -0.5621    0.0000 C   0  0
   -4.0931    0.2276    0.0000 C   0  0
   -5.4552   -0.0345    0.0000 C   0  0
   -4.7414    0.6862    0.0000 C   0  0
   -5.2690    0.6862    0.0000 C   0  0
   -5.0000   -0.8241    0.0000 C   0  0
   -4.0897   -0.8241    0.0000 C   0  0
   -3.6379   -0.0379    0.0000 C   0  0
   -5.4552   -0.5621    0.0000 C   0  0
   -3.1828    0.2241    0.0000 C   0  0
   -2.7276   -0.0414    0.0000 C   0  0
   -3.1828    0.7483    0.0000 C   0  0
   -2.2724    0.2207    0.0000 C   0  0
   -1.8172   -0.0448    0.0000 C   0  0
   -1.3621    0.2172    0.0000 C   0  0
   -0.9103   -0.0448    0.0000 C   0  0
   -1.3621    0.7448    0.0000 C   0  0
   -0.4552    0.2138    0.0000 C   0  0
    0.0000   -0.0483    0.0000 C   0  0
    0.4552    0.2138    0.0000 C   0  0
    0.9103   -0.0517    0.0000 C   0  0
    1.3655    0.2103    0.0000 C   0  0
    0.9069   -0.5793    0.0000 C   0  0
    1.8207   -0.0552    0.0000 C   0  0
    2.2724    0.2069    0.0000 C   0  0
    2.7276   -0.0586    0.0000 C   0  0
    3.1828    0.2034    0.0000 C   0  0
    2.7276   -0.5828    0.0000 C   0  0
    3.6379   -0.0586    0.0000 C   0  0
    4.0931    0.2034    0.0000 C   0  0
    4.5483   -0.0621    0.0000 C   0  0
    5.0000    0.2000    0.0000 C   0  0
    4.5448   -0.5897    0.0000 C   0  0
    5.4552   -0.0655    0.0000 C   0  0
    5.9103    0.1966    0.0000 C   0  0
    6.3655   -0.0690    0.0000 C   0  0
    6.8207    0.1931    0.0000 C   0  0
    6.3655   -0.5931    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
  8 11  1  0
M  END
> <Source_Id>
C08613
LMPR01070088

> <Synonyms>
Torulene
LMPR01070088

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Torulene

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)\C)C

> <MMDid>
5630

> <Molecular_Formula>
C40H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.42255

$$$$

  SciTegic01210910582D

 44 47  0  0  0  0            999 V2000
    4.6621    0.1310    0.0000 C   0  0  1  0  0  0
    4.6621    0.7000    0.0000 C   0  0  2  0  0  0
    4.1690    0.4207    0.0000 O   0  0
    5.1552   -0.1517    0.0000 C   0  0
    4.1724   -0.1552    0.0000 C   0  0
    5.1552    0.9828    0.0000 C   0  0
    4.1690    0.9862    0.0000 C   0  0
    5.6448    0.1310    0.0000 C   0  0
    5.4379   -0.6414    0.0000 C   0  0
    4.8690   -0.6414    0.0000 C   0  0
    3.6828    0.1276    0.0000 C   0  0
    5.6483    0.6966    0.0000 C   0  0  2  0  0  0
    3.1931   -0.1517    0.0000 C   0  0
    6.1379    0.9897    0.0000 O   0  0
    2.7000    0.1310    0.0000 C   0  0
    3.1897   -0.7207    0.0000 C   0  0
    2.2103   -0.1483    0.0000 C   0  0
    1.7172    0.1345    0.0000 C   0  0
    1.2276   -0.1448    0.0000 C   0  0
    0.7345    0.1379    0.0000 C   0  0
    1.2276   -0.7138    0.0000 C   0  0
    0.2448   -0.1414    0.0000 C   0  0
   -0.2448    0.1414    0.0000 C   0  0
   -0.7345   -0.1379    0.0000 C   0  0
   -1.2276    0.1448    0.0000 C   0  0
   -1.7172   -0.1379    0.0000 C   0  0
   -1.2241    0.7103    0.0000 C   0  0
   -2.2069    0.1448    0.0000 C   0  0
   -2.7000   -0.1345    0.0000 C   0  0
   -3.1897    0.1483    0.0000 C   0  0
   -3.6828   -0.1310    0.0000 C   0  0
   -3.1897    0.7172    0.0000 C   0  0
   -4.1690    0.1517    0.0000 C   0  0
   -4.6621   -0.1310    0.0000 C   0  0  2  0  0  0
   -4.6621   -0.7000    0.0000 C   0  0  2  0  0  0
   -4.1724   -0.4138    0.0000 O   0  0
   -5.1517    0.1517    0.0000 C   0  0
   -5.1517   -0.9862    0.0000 C   0  0
   -4.1690   -0.9828    0.0000 C   0  0
   -5.6483   -0.1310    0.0000 C   0  0
   -5.4448    0.6448    0.0000 C   0  0
   -4.8759    0.6448    0.0000 C   0  0
   -5.6483   -0.7000    0.0000 C   0  0  2  0  0  0
   -6.1379   -0.9862    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  2  0
 34 33  1  1
 34 35  1  0
 34 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  1
 37 40  1  0
 37 41  1  0
 37 42  1  0
 38 43  1  0
 43 44  1  1
  2  3  1  6
  8 12  1  0
 35 36  1  6
 40 43  1  0
M  END
> <Source_Id>
C08614
LMPR01070282

> <Synonyms>
Violaxanthin
 all-trans-Violaxanthin
LMPR01070282

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Violaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C

> <MMDid>
5631

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   -0.0069   -0.5414    0.0000 C   0  0  1  0  0  0
    0.7069   -0.1276    0.0000 C   0  0  1  0  0  0
   -0.7207   -0.1207    0.0000 C   0  0  1  0  0  0
   -0.0103   -1.3690    0.0000 C   0  0
   -0.0172    0.2931    0.0000 C   0  0
    0.7172    0.6966    0.0000 C   0  0
    1.4172   -0.5517    0.0000 C   0  0
    0.7000   -0.9552    0.0000 C   0  0
   -1.4379   -0.5345    0.0000 C   0  0  2  0  0  0
   -0.7138    0.7069    0.0000 C   0  0
   -0.7276   -1.7793    0.0000 C   0  0
    1.4379    1.0966    0.0000 C   0  0  1  0  0  0
    0.0034    1.1138    0.0000 C   0  0
    2.1379   -0.1448    0.0000 C   0  0
   -1.4414   -1.3621    0.0000 C   0  0  1  0  0  0
   -2.1552   -0.1172    0.0000 C   0  0
   -1.4448    0.2966    0.0000 C   0  0
    2.1448    0.6759    0.0000 C   0  0  1  0  0  0
    1.4483    1.9207    0.0000 C   0  0  2  0  0  0
   -2.1552   -1.7759    0.0000 C   0  0
   -2.8759   -0.5345    0.0000 C   0  0
    2.8655    1.0759    0.0000 C   0  0
    2.8586    0.2621    0.0000 C   0  0
    2.1690    2.3241    0.0000 C   0  0  1  0  0  0
    0.8552    2.5138    0.0000 C   0  0
   -2.8759   -1.3621    0.0000 C   0  0  2  0  0  0
   -1.7483   -2.4931    0.0000 C   0  0
   -2.5793   -2.4931    0.0000 C   0  0
    2.8759    1.9000    0.0000 C   0  0
    2.1621    3.1552    0.0000 C   0  0
   -3.5966   -1.7724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
 12  6  1  6
  6 13  2  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 19 25  1  1
 20 26  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 24 30  1  6
 26 31  1  1
 10 13  1  0
 15 11  1  1
 14 18  1  0
 21 26  1  0
 24 29  1  0
M  END
> <Source_Id>
C08615
LMPR0106170001

> <Synonyms>
alpha-Amyrin
LMPR0106170001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Amyrin

> <Canonical_Smiles>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C

> <MMDid>
5632

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   -0.0448   -0.5517    0.0000 C   0  0  1  0  0  0
    0.6724   -0.1414    0.0000 C   0  0  1  0  0  0
   -0.7586   -0.1310    0.0000 C   0  0  1  0  0  0
   -0.0448   -1.3793    0.0000 C   0  0
   -0.0517    0.2793    0.0000 C   0  0
    0.6828    0.6828    0.0000 C   0  0
    1.3828   -0.5621    0.0000 C   0  0
    0.6655   -0.9655    0.0000 C   0  0
   -1.4724   -0.5448    0.0000 C   0  0  2  0  0  0
   -0.7517    0.6966    0.0000 C   0  0
   -0.7655   -1.7897    0.0000 C   0  0
    1.4034    1.0862    0.0000 C   0  0  1  0  0  0
   -0.0310    1.1000    0.0000 C   0  0
    2.1034   -0.1586    0.0000 C   0  0
   -1.4759   -1.3724    0.0000 C   0  0  1  0  0  0
   -2.1897   -0.1276    0.0000 C   0  0
   -1.4828    0.2862    0.0000 C   0  0
    2.1103    0.6655    0.0000 C   0  0  1  0  0  0
    1.4138    1.9103    0.0000 C   0  0
   -2.1897   -1.7862    0.0000 C   0  0
   -2.9103   -0.5448    0.0000 C   0  0
    2.8310    1.0655    0.0000 C   0  0
    2.8241    0.2517    0.0000 C   0  0
    2.1345    2.3138    0.0000 C   0  0
   -2.9103   -1.3724    0.0000 C   0  0  2  0  0  0
   -1.9828   -2.5862    0.0000 C   0  0
   -2.6138   -2.5035    0.0000 C   0  0
    2.8414    1.8897    0.0000 C   0  0
    1.7103    3.0345    0.0000 C   0  0
    2.5379    3.0345    0.0000 C   0  0
   -3.6310   -1.7828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
 22 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  1
 10 13  1  0
 15 11  1  1
 14 18  1  0
 21 25  1  0
 24 28  1  0
M  END
> <Source_Id>
C08616
LMPR0106140001

> <Synonyms>
beta-Amyrin
 beta-Amyrenol
LMPR0106140001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Amyrin

> <Canonical_Smiles>
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1

> <MMDid>
5633

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
   -0.0621   -0.4690    0.0000 C   0  0  1  0  0  0
    0.6552   -0.0586    0.0000 C   0  0  1  0  0  0
   -0.7759   -0.0483    0.0000 C   0  0  1  0  0  0
   -0.0621   -1.2966    0.0000 C   0  0
   -0.0690    0.3621    0.0000 C   0  0
    0.6655    0.7655    0.0000 C   0  0
    1.3655   -0.4793    0.0000 C   0  0
    0.6483   -0.8828    0.0000 C   0  0
   -1.4966   -0.4621    0.0000 C   0  0  2  0  0  0
   -0.7690    0.7793    0.0000 C   0  0
   -0.7828   -1.7069    0.0000 C   0  0
    1.3862    1.1690    0.0000 C   0  0  1  0  0  0
   -0.0483    1.1828    0.0000 C   0  0
    2.0828   -0.0759    0.0000 C   0  0
   -1.5000   -1.2931    0.0000 C   0  0  1  0  0  0
   -2.2103   -0.0448    0.0000 C   0  0
   -1.5035    0.3655    0.0000 C   0  0
    2.0931    0.7483    0.0000 C   0  0  1  0  0  0
    1.3966    1.9931    0.0000 C   0  0  2  0  0  0
   -2.2103   -1.7035    0.0000 C   0  0  1  0  0  0
   -2.9276   -0.4621    0.0000 C   0  0  2  0  0  0
    2.8069    1.1483    0.0000 C   0  0
    2.8000    0.3345    0.0000 C   0  0
    2.1138    2.3966    0.0000 C   0  0  1  0  0  0
    0.8000    2.5828    0.0000 C   0  0
   -2.9276   -1.2931    0.0000 C   0  0  2  0  0  0
   -1.8035   -2.4207    0.0000 C   0  0
   -2.6310   -2.4207    0.0000 C   0  0
   -3.6483   -0.0448    0.0000 O   0  0
    2.8207    1.9724    0.0000 C   0  0
    3.5172    0.7552    0.0000 O   0  0
    2.7966   -0.4966    0.0000 O   0  0
    2.1103    3.2241    0.0000 C   0  0
   -3.6483   -1.7000    0.0000 O   0  0
   -0.9793   -2.4207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
 12  6  1  6
  6 13  2  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 19 25  1  1
 20 26  1  0
 20 27  1  6
 20 28  1  1
 21 29  1  6
 22 30  1  0
 23 31  1  0
 23 32  2  0
 24 33  1  6
 26 34  1  1
 27 35  1  0
 10 13  1  0
 15 11  1  1
 14 18  1  0
 21 26  1  0
 24 30  1  0
M  END
> <Source_Id>
C08617

> <Synonyms>
Asiatic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asiatic acid

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O

> <MMDid>
5634

> <Molecular_Formula>
C30H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.350175

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
   17.6822  -13.7496    0.0000 C   0  0  2  0  0  0
   16.9746  -14.1461    0.0000 C   0  0  2  0  0  0
   18.3898  -14.1668    0.0000 C   0  0  1  0  0  0
   17.6822  -12.9350    0.0000 C   0  0  1  0  0  0
   16.9642  -14.9572    0.0000 C   0  0  2  0  0  0
   16.2704  -13.7323    0.0000 C   0  0
   18.3684  -14.9745    0.0000 C   0  0
   19.0863  -13.7565    0.0000 C   0  0
   19.0898  -14.5710    0.0000 C   0  0
   19.0898  -12.9385    0.0000 C   0  0
   17.2677  -12.2240    0.0000 C   0  0
   16.2566  -15.3613    0.0000 C   0  0  1  0  0  0
   17.6615  -15.3751    0.0000 C   0  0
   16.9573  -15.7717    0.0000 C   0  0
   15.5628  -14.1358    0.0000 C   0  0
   19.9078  -14.5710    0.0000 O   0  0
   16.5566  -11.8171    0.0000 C   0  0
   17.8443  -11.6440    0.0000 C   0  0
   15.5559  -14.9503    0.0000 C   0  0  2  0  0  0
   16.2566  -16.1793    0.0000 C   0  0
   16.2497  -14.5434    0.0000 C   0  0
   14.8414  -15.3544    0.0000 C   0  0  2  0  0  0
   15.5490  -16.5828    0.0000 C   0  0
   14.8379  -16.1724    0.0000 C   0  0  1  0  0  0
   14.1406  -14.9469    0.0000 C   0  0
   14.8345  -14.5365    0.0000 C   0  0
   14.1406  -16.5793    0.0000 C   0  0
   13.4303  -15.3544    0.0000 C   0  0
   13.4303  -16.1724    0.0000 C   0  0  2  0  0  0
   13.7234  -17.2835    0.0000 C   0  0
   14.5414  -17.2835    0.0000 C   0  0
   12.7227  -16.5759    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  0
 12 21  1  1
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 29 32  1  1
  7 13  1  0
  8 10  1  0
 19 15  1  1
 24 23  1  1
 28 29  1  0
M  END
> <Source_Id>
C08618
C08631

> <Synonyms>
Betulin
Messagenin

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Betulin

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <MMDid>
5635

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    1.2931    1.0448    0.0000 C   0  0  1  0  0  0
    1.9966    0.6310    0.0000 C   0  0  1  0  0  0
    0.5862    0.6448    0.0000 C   0  0  2  0  0  0
    1.2966    1.8552    0.0000 C   0  0  1  0  0  0
    1.9759   -0.1793    0.0000 C   0  0
    2.6966    1.0414    0.0000 C   0  0
    2.6897    0.2241    0.0000 C   0  0
    0.5759   -0.1621    0.0000 C   0  0  1  0  0  0
   -0.1103    1.0586    0.0000 C   0  0
    2.7000    1.8517    0.0000 C   0  0
    0.8793    2.5621    0.0000 C   0  0
    1.2724   -0.5724    0.0000 C   0  0
    3.2586    0.8034    0.0000 O   0  0
    2.6862   -0.5862    0.0000 O   0  0
   -0.1241   -0.5621    0.0000 C   0  0  1  0  0  0
    0.5690   -0.9690    0.0000 C   0  0
   -0.8172    0.6586    0.0000 C   0  0
    0.0931    2.7793    0.0000 C   0  0
    1.4552    3.1414    0.0000 C   0  0
   -0.8241   -0.1517    0.0000 C   0  0  2  0  0  0
   -0.1241   -1.3724    0.0000 C   0  0
   -0.1310    0.2552    0.0000 C   0  0
   -1.5276   -0.5552    0.0000 C   0  0  2  0  0  0
   -0.8310   -1.7759    0.0000 C   0  0
   -1.5310   -1.3655    0.0000 C   0  0  1  0  0  0
   -2.2310   -0.1483    0.0000 C   0  0
   -1.5379    0.2586    0.0000 C   0  0
   -2.2310   -1.7759    0.0000 C   0  0
   -2.9379   -0.5552    0.0000 C   0  0
   -2.9379   -1.3655    0.0000 C   0  0  2  0  0  0
   -1.8310   -2.4759    0.0000 C   0  0
   -2.6448   -2.4759    0.0000 C   0  0
   -3.6414   -1.7690    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  1  0
 11 19  2  0
 15 20  1  0
 15 21  1  0
 15 22  1  1
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 30 33  1  1
  6 10  1  0
  8 12  1  0
 20 17  1  1
 25 24  1  1
 29 30  1  0
M  END
> <Source_Id>
C08619

> <Synonyms>
Betulinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betulinic acid

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O

> <MMDid>
5636

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
   -0.4724    1.4379    0.0000 C   0  0
   -0.4759    0.6172    0.0000 C   0  0
    0.2414    1.8414    0.0000 C   0  0
   -1.1759    1.8552    0.0000 O   0  3
   -1.1828    0.2138    0.0000 C   0  0
    0.3276    0.1586    0.0000 O   0  0
    0.9414    1.4276    0.0000 C   0  0
    0.2414    2.6552    0.0000 C   0  0
   -1.8897    1.4448    0.0000 C   0  0
   -1.8931    0.6207    0.0000 C   0  0
    1.1172   -0.3724    0.0000 C   0  0  2  0  0  0
    1.6483    1.8310    0.0000 C   0  0
    0.9517    3.0586    0.0000 C   0  0
   -2.6000    1.8586    0.0000 C   0  0
   -2.6000    0.2172    0.0000 C   0  0
    1.0897   -1.1897    0.0000 O   0  0
    1.8414    0.0103    0.0000 C   0  0  1  0  0  0
    1.6552    2.6448    0.0000 C   0  0
    2.3552    1.4172    0.0000 O   0  0
   -3.3103    1.4448    0.0000 C   0  0
   -3.3103    0.6207    0.0000 C   0  0
   -2.6000   -0.6069    0.0000 O   0  0
    1.7828   -1.6241    0.0000 C   0  0  2  0  0  0
    2.5345   -0.4241    0.0000 C   0  0  2  0  0  0
    1.8724    0.8241    0.0000 O   0  0
    2.3655    3.0517    0.0000 O   0  0
   -4.0207    1.8586    0.0000 O   0  0
    1.7517   -2.4379    0.0000 C   0  0
    2.5035   -1.2414    0.0000 C   0  0  2  0  0  0
    3.2552   -0.0414    0.0000 O   0  0
    1.0690   -2.8172    0.0000 O   0  0
    3.1931   -1.6793    0.0000 O   0  0
    0.2517   -2.3138    0.0000 C   0  0  1  0  0  0
   -0.4690   -2.6931    0.0000 C   0  0  1  0  0  0
    0.2828   -1.4966    0.0000 O   0  0
   -1.1552   -2.2586    0.0000 C   0  0  1  0  0  0
   -0.4966   -3.5069    0.0000 O   0  0
   -0.4103   -1.0621    0.0000 C   0  0  2  0  0  0
   -1.1276   -1.4483    0.0000 C   0  0  2  0  0  0
   -1.8793   -2.6448    0.0000 O   0  0
   -0.3793   -0.2448    0.0000 C   0  0
   -1.8241   -1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 15 21  2  0
 15 22  1  0
 16 23  1  0
 17 24  1  0
 17 25  1  6
 18 26  1  0
 20 27  1  0
 23 28  1  1
 23 29  1  0
 24 30  1  1
 28 31  1  0
 29 32  1  6
 33 31  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  6
 35 38  1  0
 36 39  1  0
 36 40  1  6
 38 41  1  6
 39 42  1  1
  9 10  2  0
 13 18  1  0
 20 21  1  0
 24 29  1  0
 38 39  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08620

> <Synonyms>
Cyanidin 3-O-rutinoside
 Cyanidin 3-O-rhamnosylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-rutinoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5637

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
595.166849

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.9862   -0.3172    0.0000 C   0  0  1  0  0  0
   -0.2862   -0.7276    0.0000 C   0  0  2  0  0  0
   -1.6897   -0.7172    0.0000 C   0  0  2  0  0  0
   -0.9793    0.4931    0.0000 C   0  0
    0.4138   -0.3276    0.0000 C   0  0  1  0  0  0
   -0.2862   -1.5379    0.0000 C   0  0
   -0.2931    0.0897    0.0000 C   0  0
   -1.6931   -1.5310    0.0000 C   0  0  1  0  0  0
   -2.3931   -0.3138    0.0000 C   0  0
   -1.6965    0.0931    0.0000 C   0  0
   -0.2724    0.8931    0.0000 C   0  0
    0.4241    0.4862    0.0000 C   0  0  2  0  0  0
    1.8138   -0.3379    0.0000 C   0  0
    0.4069   -1.1345    0.0000 C   0  0
   -0.9931   -1.9414    0.0000 C   0  0
   -2.3931   -1.9379    0.0000 C   0  0
   -3.0966   -0.7172    0.0000 C   0  0
    1.1310    0.8793    0.0000 C   0  0  2  0  0  0
    1.8241    0.4690    0.0000 C   0  0
   -3.0966   -1.5310    0.0000 C   0  0  2  0  0  0
   -1.9931   -2.6379    0.0000 C   0  0
   -2.8069   -2.6379    0.0000 C   0  0
    1.1276    1.6897    0.0000 C   0  0  2  0  0  0
   -3.8000   -1.9345    0.0000 O   0  0
    1.8241    2.1000    0.0000 C   0  0
    0.4207    2.1000    0.0000 C   0  0
    1.1241    2.5035    0.0000 O   0  0
    2.5276    1.6931    0.0000 C   0  0
    3.2276    2.1034    0.0000 C   0  0
    3.9276    1.7000    0.0000 C   0  0
    4.6310    2.1069    0.0000 C   0  0
    3.9310    0.8862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 20 24  1  1
 23 25  1  0
 23 26  1  1
 23 27  1  6
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
  8 15  1  1
 12 11  1  6
 17 20  1  0
 18 19  1  1
M  END
> <Source_Id>
C08621

> <Synonyms>
Dammarenediol-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dammarenediol-I

> <Canonical_Smiles>
CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]23C)C

> <MMDid>
5638

> <Molecular_Formula>
C30H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.39673

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.9862   -0.3172    0.0000 C   0  0  1  0  0  0
   -0.2897   -0.7241    0.0000 C   0  0  2  0  0  0
   -1.6897   -0.7172    0.0000 C   0  0  2  0  0  0
   -0.9793    0.5000    0.0000 C   0  0
    0.4138   -0.3276    0.0000 C   0  0  1  0  0  0
   -0.2897   -1.5345    0.0000 C   0  0
   -0.2966    0.0897    0.0000 C   0  0
   -1.6931   -1.5310    0.0000 C   0  0  1  0  0  0
   -2.3931   -0.3138    0.0000 C   0  0
   -1.6965    0.0966    0.0000 C   0  0
   -0.2759    0.8966    0.0000 C   0  0
    0.4241    0.4862    0.0000 C   0  0  2  0  0  0
    1.8172   -0.3414    0.0000 C   0  0
    0.4069   -1.1379    0.0000 C   0  0
   -0.9931   -1.9414    0.0000 C   0  0
   -2.3931   -1.9379    0.0000 C   0  0
   -3.0966   -0.7172    0.0000 C   0  0
    1.1276    0.8828    0.0000 C   0  0  2  0  0  0
    1.8276    0.4690    0.0000 C   0  0
   -3.0966   -1.5310    0.0000 C   0  0
   -2.8069   -2.6379    0.0000 C   0  0
   -1.9931   -2.6379    0.0000 C   0  0
    1.1241    1.6965    0.0000 C   0  0  1  0  0  0
   -3.8034   -1.9379    0.0000 O   0  0
    1.8276    2.1000    0.0000 C   0  0
    0.4207    2.1034    0.0000 C   0  0
    1.1207    2.5103    0.0000 O   0  0
    2.5276    1.6931    0.0000 C   0  0
    3.2345    2.0966    0.0000 C   0  0
    3.9345    1.6897    0.0000 C   0  0
    4.6379    2.0931    0.0000 C   0  0
    3.9310    0.8759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 20 24  2  0
 23 25  1  0
 23 26  1  6
 23 27  1  1
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
  8 15  1  1
 12 11  1  6
 17 20  1  0
 18 19  1  1
M  END
> <Source_Id>
C08622

> <Synonyms>
Dipterocarpol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dipterocarpol

> <Canonical_Smiles>
CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)C

> <MMDid>
5639

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
    0.4276   -0.4276    0.0000 C   0  0  2  0  0  0
   -0.2759   -0.8276    0.0000 C   0  0
    0.4345    0.3793    0.0000 C   0  0  2  0  0  0
    1.8310   -0.4379    0.0000 C   0  0
    0.4207   -1.2414    0.0000 C   0  0
   -0.9759   -0.4172    0.0000 C   0  0
   -0.2759   -1.6379    0.0000 C   0  0
    1.1379    0.7828    0.0000 C   0  0  1  0  0  0
   -0.2621    0.7931    0.0000 C   0  0
    0.4276    1.1931    0.0000 C   0  0
    1.8345    0.3724    0.0000 C   0  0
   -1.6793   -0.8207    0.0000 C   0  0  2  0  0  0
   -0.9690    0.3931    0.0000 C   0  0
   -0.9828   -2.0414    0.0000 C   0  0
    1.1345    1.5931    0.0000 C   0  0  2  0  0  0
   -1.6828   -1.6310    0.0000 C   0  0  1  0  0  0
   -2.3828   -0.4138    0.0000 C   0  0
   -1.6862   -0.0069    0.0000 C   0  0
    1.8276    2.0000    0.0000 C   0  0
    0.4241    1.9931    0.0000 C   0  0
   -2.3828   -2.0414    0.0000 C   0  0
   -3.0862   -0.8207    0.0000 C   0  0
    2.5345    1.6000    0.0000 C   0  0
   -0.2793    1.6000    0.0000 O   0  0
    0.4207    2.8103    0.0000 O   0  0
   -3.0862   -1.6310    0.0000 C   0  0  1  0  0  0
   -1.9828   -2.7414    0.0000 C   0  0
   -2.7966   -2.7414    0.0000 C   0  0
    3.2345    2.0035    0.0000 C   0  0
   -3.7931   -2.0345    0.0000 O   0  0
    3.9345    1.6035    0.0000 C   0  0
    4.6379    2.0069    0.0000 C   0  0
    3.9345    0.7897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  1
 15 19  1  0
 15 20  1  1
 16 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  1  0
 21 28  1  0
 23 29  1  0
 26 30  1  6
 29 31  2  0
 31 32  1  0
 31 33  1  0
  8 11  1  6
  9 13  1  0
 16 14  1  1
 22 26  1  0
M  END
> <Source_Id>
C08623

> <Synonyms>
alpha-Elemolic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Elemolic acid

> <Canonical_Smiles>
CC(=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC3)C(=O)O)C

> <MMDid>
5640

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   -0.2724   -0.6862    0.0000 C   0  0
    0.4276   -0.2897    0.0000 C   0  0  2  0  0  0
   -0.9724   -0.2759    0.0000 C   0  0
   -0.2724   -1.4966    0.0000 C   0  0
    0.4345    0.5276    0.0000 C   0  0  2  0  0  0
    1.8414   -0.3034    0.0000 C   0  0
    0.4207   -1.1035    0.0000 C   0  0
   -1.6793   -0.6793    0.0000 C   0  0  2  0  0  0
   -0.9655    0.5379    0.0000 C   0  0
   -0.9793   -1.9035    0.0000 C   0  0
    1.1483    0.9241    0.0000 C   0  0  1  0  0  0
   -0.2586    0.9345    0.0000 C   0  0
    0.4310    1.3379    0.0000 C   0  0
    1.8483    0.5103    0.0000 C   0  0
   -1.6828   -1.4897    0.0000 C   0  0  1  0  0  0
   -2.3828   -0.2724    0.0000 C   0  0
   -1.6862    0.1345    0.0000 C   0  0
    1.1414    1.7379    0.0000 C   0  0  1  0  0  0
   -2.3828   -1.9000    0.0000 C   0  0
   -3.0862   -0.6793    0.0000 C   0  0
    1.8379    2.1448    0.0000 C   0  0
    0.4310    2.1448    0.0000 C   0  0
   -3.0862   -1.4897    0.0000 C   0  0  2  0  0  0
   -1.9793   -2.6000    0.0000 C   0  0
   -2.7931   -2.6000    0.0000 C   0  0
    2.5414    1.7414    0.0000 C   0  0
   -3.7897   -1.8931    0.0000 O   0  0
    3.2414    2.1483    0.0000 C   0  0
    3.9414    1.7448    0.0000 C   0  0
    4.6448    2.1552    0.0000 C   0  0
    3.9414    0.9310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 11 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  1  0
 19 24  1  0
 19 25  1  0
 21 26  1  0
 23 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  9 12  1  0
 15 10  1  1
 11 14  1  6
 20 23  1  0
M  END
> <Source_Id>
C08624

> <Synonyms>
Euphol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euphol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
5641

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
    0.4310   -0.0034    0.0000 C   0  0  1  0  0  0
    0.4414    0.8034    0.0000 C   0  0  2  0  0  0
   -0.2690   -0.4103    0.0000 C   0  0  2  0  0  0
    1.1310   -0.4207    0.0000 C   0  0
    0.4241   -0.8138    0.0000 C   0  0
    1.1448    1.2000    0.0000 C   0  0  1  0  0  0
   -0.2552    1.2103    0.0000 C   0  0
    0.4379    1.6172    0.0000 C   0  0
   -0.9690    0.0034    0.0000 C   0  0
   -0.2690   -1.2207    0.0000 C   0  0
    1.8310   -0.0207    0.0000 C   0  0
    1.8483    0.7862    0.0000 C   0  0  2  0  0  0
    1.1483    2.0138    0.0000 C   0  0
   -0.9621    0.8138    0.0000 C   0  0
   -1.6724   -0.4000    0.0000 C   0  0  2  0  0  0
   -0.9759   -1.6207    0.0000 C   0  0
    2.5448    1.1966    0.0000 C   0  0  2  0  0  0
    1.8414    1.6000    0.0000 C   0  0
    2.5483    2.0103    0.0000 C   0  0
   -1.6759   -1.2138    0.0000 C   0  0  1  0  0  0
   -2.3759    0.0069    0.0000 C   0  0
   -1.6793    0.4103    0.0000 C   0  0
    2.7517    0.4103    0.0000 C   0  0
   -2.3759   -1.6172    0.0000 C   0  0
   -3.0793   -0.4000    0.0000 C   0  0
    2.3414   -0.2897    0.0000 C   0  0
    3.5379    0.2034    0.0000 C   0  0
   -3.0793   -1.2138    0.0000 C   0  0
   -1.9759   -2.3207    0.0000 C   0  0
   -2.7897   -2.3207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  0
 15 20  1  0
 15 21  1  0
 15 22  1  1
 17 23  1  6
 20 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  0
 24 30  1  0
  9 14  2  0
 11 12  1  0
 20 16  1  1
 17 19  1  0
 25 28  1  0
M  END
> <Source_Id>
C08625

> <Synonyms>
Fernene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fernene

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]3(C)[C@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)C4=CC[C@@]23C

> <MMDid>
5642

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
    0.5966   -0.1483    0.0000 C   0  0  1  0  0  0
    0.6069    0.6759    0.0000 C   0  0  2  0  0  0
   -0.1207   -0.5621    0.0000 C   0  0  2  0  0  0
    1.3069   -0.5724    0.0000 C   0  0
    0.5897   -0.9724    0.0000 C   0  0
    1.3276    1.0759    0.0000 C   0  0  1  0  0  0
   -0.1069    1.0931    0.0000 C   0  0
    0.6000    1.5069    0.0000 C   0  0
   -0.8345   -0.1379    0.0000 C   0  0  1  0  0  0
   -0.1207   -1.3897    0.0000 C   0  0
    2.0276   -0.1655    0.0000 C   0  0
    2.0345    0.6586    0.0000 C   0  0  1  0  0  0
    1.3379    1.9000    0.0000 C   0  0
   -0.8276    0.6862    0.0000 C   0  0
   -1.5552   -0.5517    0.0000 C   0  0  1  0  0  0
   -0.8414   -0.9655    0.0000 C   0  0
   -0.8414   -1.7966    0.0000 C   0  0
    2.7552    1.0586    0.0000 C   0  0
    2.7483    0.2414    0.0000 C   0  0
    2.0586    2.3034    0.0000 C   0  0
   -1.5586   -1.3828    0.0000 C   0  0  2  0  0  0
   -2.2655   -0.1379    0.0000 C   0  0
    2.7655    1.8828    0.0000 C   0  0
    1.6345    3.0276    0.0000 C   0  0
    2.4655    3.0276    0.0000 C   0  0
   -2.2655   -1.7931    0.0000 C   0  0  2  0  0  0
   -1.5655   -2.2069    0.0000 C   0  0
   -2.9862   -0.5517    0.0000 C   0  0
   -2.9862   -1.3828    0.0000 C   0  0
   -2.2724   -2.6241    0.0000 C   0  0
   -3.7069   -1.7897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
  9 16  1  1
 10 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  1  0
 15 22  1  1
 18 23  1  0
 20 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  1
 22 28  1  0
 26 29  1  0
 26 30  1  1
 29 31  2  0
  9 14  1  0
 11 12  1  0
 17 21  1  0
 20 23  1  0
 28 29  1  0
M  END
> <Source_Id>
C08626

> <Synonyms>
Friedelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Friedelin

> <Canonical_Smiles>
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C

> <MMDid>
5643

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   -1.4103    0.2138    0.0000 C   0  0  1  0  0  0
   -0.7069   -0.2000    0.0000 C   0  0  2  0  0  0
   -2.1207   -0.1897    0.0000 C   0  0  2  0  0  0
   -1.4034    1.0276    0.0000 C   0  0
   -0.0034    0.2034    0.0000 C   0  0  1  0  0  0
   -0.7069   -1.0138    0.0000 C   0  0
   -0.7172    0.6207    0.0000 C   0  0
   -2.1241   -1.0069    0.0000 C   0  0  1  0  0  0
   -2.8241    0.2172    0.0000 C   0  0
   -2.1276    0.6241    0.0000 C   0  0
   -0.6931    1.4310    0.0000 C   0  0
    0.0069    1.0172    0.0000 C   0  0  2  0  0  0
    0.6931   -0.2103    0.0000 C   0  0
   -0.0103   -0.6069    0.0000 C   0  0
   -1.4172   -1.4207    0.0000 C   0  0
   -2.8241   -1.4172    0.0000 C   0  0
   -3.5310   -0.1897    0.0000 C   0  0
    0.7103    1.4138    0.0000 C   0  0  2  0  0  0
    1.4034    0.1862    0.0000 C   0  0
   -3.5310   -1.0069    0.0000 C   0  0
   -3.2414   -2.1207    0.0000 C   0  0
   -2.4241   -2.1207    0.0000 C   0  0
    1.4207    1.0000    0.0000 C   0  0  1  0  0  0
    0.7103    2.2310    0.0000 C   0  0
    0.7103    0.6000    0.0000 C   0  0
    2.1172    1.4103    0.0000 C   0  0  2  0  0  0
    2.1241    2.2276    0.0000 C   0  0
    2.3241    0.6241    0.0000 C   0  0
    3.0345    0.2172    0.0000 C   0  0
    1.6172    0.2207    0.0000 C   0  0
    3.0345   -0.5966    0.0000 O   0  0
    3.7379   -1.0000    0.0000 C   0  0
    3.7379   -1.8103    0.0000 C   0  0
    4.4414   -0.5862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  1  0
 18 25  1  6
 23 26  1  0
 24 27  1  0
 26 28  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  8 15  1  1
 12 11  1  6
 17 20  1  0
 23 19  1  6
 26 27  1  0
M  END
> <Source_Id>
C08627
LMPR04000003

> <Synonyms>
Hopane-29-acetate
LMPR04000003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hopane-29-acetate

> <Canonical_Smiles>
CC(COC(=O)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C

> <MMDid>
5644

> <Molecular_Formula>
C32H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.41238

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    0.7448   -0.1690    0.0000 C   0  0  2  0  0  0
    0.7552    0.6414    0.0000 C   0  0  1  0  0  0
    0.0448   -0.5690    0.0000 C   0  0  1  0  0  0
    1.4414   -0.5793    0.0000 C   0  0
    0.7379   -0.9793    0.0000 C   0  0
    1.4621    1.0345    0.0000 C   0  0  2  0  0  0
    0.0586    1.0517    0.0000 C   0  0
   -0.6517   -0.1586    0.0000 C   0  0  2  0  0  0
    0.0448   -1.3793    0.0000 C   0  0
    0.0379    0.2483    0.0000 C   0  0
    2.1448   -0.1828    0.0000 C   0  0
    2.1655    0.6241    0.0000 C   0  0  1  0  0  0
    1.4655    1.8517    0.0000 C   0  0  1  0  0  0
   -0.6483    0.6552    0.0000 C   0  0
   -1.3586   -0.5621    0.0000 C   0  0  2  0  0  0
   -0.6586   -1.7862    0.0000 C   0  0
    2.8655    1.0310    0.0000 C   0  0
    2.8552    0.2172    0.0000 C   0  0
    2.8690    1.8448    0.0000 C   0  0
    1.2483    2.6379    0.0000 C   0  0
   -1.3621   -1.3724    0.0000 C   0  0  1  0  0  0
   -2.0586   -0.1586    0.0000 C   0  0
   -1.3655    0.2517    0.0000 C   0  0
    0.5414    3.0483    0.0000 C   0  0
    1.8241    3.2172    0.0000 C   0  0
   -2.0586   -1.7828    0.0000 C   0  0
   -2.7655   -0.5621    0.0000 C   0  0
   -2.7655   -1.3724    0.0000 C   0  0  2  0  0  0
   -1.6621   -2.4828    0.0000 C   0  0
   -2.4759   -2.4828    0.0000 C   0  0
   -3.4724   -1.7793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  6
 15 21  1  0
 15 22  1  0
 15 23  1  1
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 28 31  1  1
  8 14  1  1
 11 12  1  0
 21 16  1  1
 17 19  1  0
 27 28  1  0
M  END
> <Source_Id>
C08628
LMPR0106130001

> <Synonyms>
Lupeol
LMPR0106130001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lupeol

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <MMDid>
5645

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 54 59  0  0  0  0            999 V2000
    0.4828    0.3310    0.0000 C   0  0
    0.4793   -0.4897    0.0000 C   0  0
    1.1931    0.7414    0.0000 C   0  0
   -0.2276    0.7483    0.0000 O   0  3
   -0.2345   -0.8931    0.0000 C   0  0
    1.1862   -0.9000    0.0000 O   0  0
    1.1966    1.5621    0.0000 C   0  0
    1.9000    0.3241    0.0000 C   0  0
   -0.9414    0.3379    0.0000 C   0  0
   -0.9414   -0.4828    0.0000 C   0  0
    2.0310   -1.3345    0.0000 C   0  0  2  0  0  0
    1.9069    1.9655    0.0000 C   0  0
    2.6138    0.7345    0.0000 C   0  0
   -1.6517    0.7517    0.0000 C   0  0
   -1.6517   -0.8897    0.0000 C   0  0
    2.0621   -2.1517    0.0000 O   0  0
    2.7276   -0.8966    0.0000 C   0  0  1  0  0  0
    1.9069    2.7897    0.0000 O   0  0
    2.6172    1.5552    0.0000 C   0  0
   -2.3621    0.3379    0.0000 C   0  0
   -1.6483   -1.7069    0.0000 O   0  0
   -2.3621   -0.4828    0.0000 C   0  0
    2.7862   -2.5345    0.0000 C   0  0  1  0  0  0
    3.4517   -1.2828    0.0000 C   0  0  2  0  0  0
    2.6966   -0.0759    0.0000 O   0  0
    1.0862    3.3241    0.0000 C   0  0  2  0  0  0
    3.3276    1.9586    0.0000 O   0  0
   -3.0724    0.7517    0.0000 O   0  0
   -2.4345   -2.2310    0.0000 C   0  0  2  0  0  0
    3.4793   -2.1034    0.0000 C   0  0  2  0  0  0
    2.8172   -3.3552    0.0000 C   0  0
    4.1448   -0.8448    0.0000 O   0  0
    1.0724    4.1379    0.0000 O   0  0
    0.3828    2.9000    0.0000 C   0  0  1  0  0  0
   -3.1414   -1.8241    0.0000 O   0  0
   -2.4345   -3.0517    0.0000 C   0  0  1  0  0  0
    4.2034   -2.4862    0.0000 O   0  0
    2.1207   -3.7931    0.0000 O   0  0
    0.3552    4.5345    0.0000 C   0  0  1  0  0  0
   -0.3310    3.2966    0.0000 C   0  0  2  0  0  0
    0.4000    2.0793    0.0000 O   0  0
   -3.8552   -2.2310    0.0000 C   0  0  1  0  0  0
   -3.1414   -3.4655    0.0000 C   0  0  2  0  0  0
   -1.7241   -3.4655    0.0000 O   0  0
   -0.3483    4.1138    0.0000 C   0  0  2  0  0  0
    0.3414    5.3552    0.0000 C   0  0
   -1.0345    2.8724    0.0000 O   0  0
   -3.8552   -3.0517    0.0000 C   0  0  2  0  0  0
   -4.5655   -1.8241    0.0000 C   0  0
   -3.1414   -4.2862    0.0000 O   0  0
   -1.0655    4.5103    0.0000 O   0  0
    1.0414    5.7828    0.0000 O   0  0
   -4.5655   -3.4655    0.0000 O   0  0
   -5.2759   -2.2310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 14 20  2  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 17 24  1  0
 17 25  1  6
 26 18  1  1
 19 27  1  0
 20 28  1  0
 29 21  1  1
 23 30  1  0
 23 31  1  1
 24 32  1  1
 26 33  1  0
 26 34  1  0
 29 35  1  0
 29 36  1  0
 30 37  1  6
 31 38  1  0
 33 39  1  0
 34 40  1  0
 34 41  1  6
 35 42  1  0
 36 43  1  0
 36 44  1  6
 39 45  1  0
 39 46  1  1
 40 47  1  1
 42 48  1  0
 42 49  1  1
 43 50  1  1
 45 51  1  6
 46 52  1  0
 48 53  1  6
 49 54  1  0
  9 10  2  0
 13 19  2  0
 20 22  1  0
 24 30  1  0
 40 45  1  0
 43 48  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08629

> <Synonyms>
Cyanidin 3,5,3'-tri-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3,5,3'-tri-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(ccc2O)c3[o+]c4cc(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5646

> <Molecular_Formula>
C33H41O21

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
773.214589

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    1.1414   -0.0552    0.0000 C   0  0  2  0  0  0
    1.1483    0.7586    0.0000 C   0  0  1  0  0  0
    0.4379   -0.4552    0.0000 C   0  0  1  0  0  0
    1.8345   -0.4655    0.0000 C   0  0
    1.1345   -0.8621    0.0000 C   0  0
    1.8517    1.1483    0.0000 C   0  0  2  0  0  0
    0.4517    1.1655    0.0000 C   0  0
   -0.2586   -0.0448    0.0000 C   0  0  2  0  0  0
    0.4379   -1.2655    0.0000 C   0  0
    0.4310    0.3621    0.0000 C   0  0
    2.5379   -0.0655    0.0000 C   0  0
    2.5517    0.7379    0.0000 C   0  0  1  0  0  0
    1.8517    1.9586    0.0000 C   0  0  1  0  0  0
   -0.2517    0.7690    0.0000 C   0  0
   -0.9655   -0.4448    0.0000 C   0  0  2  0  0  0
   -0.2655   -1.6690    0.0000 C   0  0
    3.2552    1.1448    0.0000 C   0  0
    3.2448    0.3379    0.0000 C   0  0
    3.2552    1.9552    0.0000 C   0  0
    1.6379    2.7483    0.0000 C   0  0
   -0.9690   -1.2586    0.0000 C   0  0  1  0  0  0
   -1.6655   -0.0414    0.0000 C   0  0
   -0.9759    0.3655    0.0000 C   0  0
    0.8517    2.9655    0.0000 C   0  0
    2.2138    3.3276    0.0000 C   0  0
   -1.6655   -1.6655    0.0000 C   0  0
   -2.3759   -0.4448    0.0000 C   0  0
   -2.3759   -1.2586    0.0000 C   0  0  2  0  0  0
   -2.0828   -2.3655    0.0000 C   0  0
   -1.2690   -2.3655    0.0000 C   0  0
   -3.0793   -1.6621    0.0000 O   0  0
   -3.7862   -1.2552    0.0000 C   0  0
   -4.4897   -1.6586    0.0000 C   0  0
   -3.7897   -0.4414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  6
 15 21  1  0
 15 22  1  0
 15 23  1  1
 20 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 28 31  1  1
 31 32  1  0
 32 33  1  0
 32 34  2  0
  8 14  1  1
 11 12  1  0
 21 16  1  1
 17 19  1  0
 27 28  1  0
M  END
> <Source_Id>
C08630
LMPR0106130002

> <Synonyms>
Lupeol acetate
 3-Acetyllupeol
LMPR0106130002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lupeol acetate

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <MMDid>
5647

> <Molecular_Formula>
C32H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.39673

$$$$

  SciTegic01210910582D

 43 47  0  0  0  0            999 V2000
    1.4690    0.1586    0.0000 C   0  0  1  0  0  0
    1.4655   -0.6552    0.0000 C   0  0  2  0  0  0
    2.1724    0.5621    0.0000 C   0  0  1  0  0  0
    0.7690    0.5690    0.0000 C   0  0  1  0  0  0
    0.7552   -1.0448    0.0000 C   0  0  1  0  0  0
    2.8690   -0.6621    0.0000 C   0  0
    1.4586   -1.4621    0.0000 C   0  0
    2.1690    1.3897    0.0000 C   0  0  1  0  0  0
    2.8724    0.1517    0.0000 C   0  0
    0.0655    0.1690    0.0000 C   0  0
    0.7759    1.3966    0.0000 O   0  0
    0.0586   -0.6379    0.0000 C   0  0  2  0  0  0
    0.7552   -1.8552    0.0000 C   0  0
    0.7483   -0.2310    0.0000 C   0  0
    1.9138    2.1724    0.0000 O   0  0
    2.9931    1.3897    0.0000 C   0  0
    1.4448    1.8000    0.0000 C   0  0
    0.0621    1.8138    0.0000 C   0  0
   -0.6345   -1.0379    0.0000 C   0  0  2  0  0  0
    0.0517   -2.2552    0.0000 C   0  0
    2.5793    2.6586    0.0000 C   0  0  2  0  0  0
    3.2483    2.1724    0.0000 C   0  0
   -0.6552    1.4069    0.0000 C   0  0
    0.0690    2.6448    0.0000 O   0  0
   -0.6379   -1.8483    0.0000 C   0  0  1  0  0  0
   -1.3345   -0.6379    0.0000 C   0  0
   -0.6414   -0.2241    0.0000 C   0  0
    2.5655    3.4897    0.0000 C   0  0
   -1.3345   -2.2517    0.0000 C   0  0
   -2.0379   -1.0379    0.0000 C   0  0
    3.2759    3.9172    0.0000 C   0  0
    1.8448    3.8931    0.0000 C   0  0
    2.5552    4.3172    0.0000 O   0  0
   -2.0379   -1.8483    0.0000 C   0  0  1  0  0  0
   -1.7483   -2.9483    0.0000 C   0  0
   -0.9828   -2.9483    0.0000 C   0  0
   -2.7448   -2.2483    0.0000 O   0  0
   -3.4379   -1.8448    0.0000 C   0  0
   -4.1379   -2.2448    0.0000 C   0  0
   -3.4379   -1.0379    0.0000 O   0  0
   -4.8345   -1.8414    0.0000 C   0  0
   -5.5345   -2.2379    0.0000 O   0  0
   -4.8310   -1.0310    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  0
  5 14  1  1
  8 15  1  1
  8 16  1  0
  8 17  1  6
 11 18  1  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  2  0
 19 25  1  0
 19 26  1  0
 19 27  1  1
 21 28  1  1
 25 29  1  0
 26 30  1  0
 28 31  1  0
 28 32  1  0
 28 33  1  0
 29 34  1  0
 29 35  1  0
 29 36  1  0
 34 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
  6  9  1  0
 12 10  1  1
 25 20  1  1
 21 22  1  0
 30 34  1  0
M  END
> <Source_Id>
C08632

> <Synonyms>
Papyriferic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Papyriferic acid

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]4(C)CC[C@@H]([C@@H]14)[C@]5(C)CC[C@@H](O5)C(C)(C)O

> <MMDid>
5648

> <Molecular_Formula>
C35H56O8

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.39752

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    0.4207   -0.5172    0.0000 C   0  0  1  0  0  0
    0.4310    0.3069    0.0000 C   0  0  2  0  0  0
   -0.2966   -0.9241    0.0000 C   0  0
    1.1276   -0.9379    0.0000 C   0  0
    0.4138   -1.3414    0.0000 C   0  0
    1.1517    0.7138    0.0000 C   0  0  1  0  0  0
   -0.2828    0.7276    0.0000 C   0  0
    0.4241    1.1379    0.0000 C   0  0
   -1.0103   -0.5069    0.0000 C   0  0  1  0  0  0
   -0.2966   -1.7517    0.0000 C   0  0
    1.8448   -0.5345    0.0000 C   0  0
    1.8552    0.2897    0.0000 C   0  0  1  0  0  0
    1.1621    1.5379    0.0000 C   0  0
   -1.0035    0.3172    0.0000 C   0  0
   -1.7310   -0.9172    0.0000 C   0  0
   -1.0172   -1.3345    0.0000 C   0  0
   -1.0172   -2.1655    0.0000 C   0  0
    2.5724    0.6931    0.0000 C   0  0
    2.5655   -0.1207    0.0000 C   0  0
    1.8759    1.9345    0.0000 C   0  0  1  0  0  0
   -1.7345   -1.7483    0.0000 C   0  0
   -2.4448   -0.5069    0.0000 C   0  0
    2.5862    1.5172    0.0000 C   0  0
    2.0931    2.7414    0.0000 C   0  0
    1.2897    2.5276    0.0000 C   0  0
   -2.4448   -2.1621    0.0000 C   0  0
   -3.1655   -0.9172    0.0000 C   0  0
    2.8103    3.1586    0.0000 O   0  0
    1.6724    3.4621    0.0000 O   0  0
   -3.1655   -1.7483    0.0000 C   0  0
   -2.4448   -2.9931    0.0000 C   0  0
   -3.8862   -0.5034    0.0000 O   0  0
    3.5207    2.7414    0.0000 C   0  0
   -3.8862   -2.1655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  2  0
  4 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
  9 16  1  1
 10 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  1  0
 15 22  2  0
 18 23  1  0
 20 24  1  6
 20 25  1  1
 21 26  1  0
 22 27  1  0
 24 28  1  0
 24 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  2  0
 28 33  1  0
 30 34  1  0
  9 14  1  0
 11 12  1  0
 17 21  2  0
 20 23  1  0
 27 30  1  0
M  END
> <Source_Id>
C08633

> <Synonyms>
Pristimerin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pristimerin

> <Canonical_Smiles>
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C

> <MMDid>
5649

> <Molecular_Formula>
C30H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.29266

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    0.6621   -0.9448    0.0000 C   0  0  2  0  0  0
   -0.0414   -1.3448    0.0000 C   0  0
    0.6690   -0.1310    0.0000 C   0  0  2  0  0  0
    2.0724   -0.9517    0.0000 C   0  0
    0.6586   -1.7586    0.0000 C   0  0
   -0.7414   -0.9310    0.0000 C   0  0  1  0  0  0
   -0.0414   -2.1552    0.0000 C   0  0
    1.3759    0.2724    0.0000 C   0  0  1  0  0  0
   -0.0276    0.2759    0.0000 C   0  0
    0.6621    0.6793    0.0000 C   0  0
    2.0793   -0.1379    0.0000 C   0  0
   -1.4448   -1.3345    0.0000 C   0  0  2  0  0  0
   -0.7345   -0.1207    0.0000 C   0  0
   -0.7483   -2.5552    0.0000 C   0  0
    1.3724    1.0862    0.0000 C   0  0  2  0  0  0
   -1.4483   -2.1483    0.0000 C   0  0  1  0  0  0
   -2.1483   -0.9276    0.0000 C   0  0
   -1.4517   -0.5241    0.0000 C   0  0
    2.0724    1.4931    0.0000 C   0  0
    0.6621    1.4862    0.0000 C   0  0
   -2.1483   -2.5517    0.0000 C   0  0
   -2.8517   -1.3345    0.0000 C   0  0
    2.0655    2.3069    0.0000 C   0  0  2  0  0  0
    0.6586    2.3000    0.0000 O   0  0
   -2.8517   -2.1483    0.0000 C   0  0  1  0  0  0
   -2.5655   -3.2621    0.0000 C   0  0
   -1.7828   -3.2621    0.0000 C   0  0
    1.3621    2.7103    0.0000 C   0  0  1  0  0  0
    2.7724    2.7207    0.0000 O   0  0
   -3.5586   -2.5483    0.0000 O   0  0
    1.3552    3.5276    0.0000 C   0  0
    0.6483    3.9310    0.0000 C   0  0
    2.0552    3.9345    0.0000 C   0  0
    1.3517    4.3379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  1
 15 19  1  1
 15 20  1  0
 16 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  0
 21 27  1  0
 23 28  1  0
 23 29  1  6
 25 30  1  6
 28 31  1  1
 31 32  1  0
 31 33  1  0
 31 34  1  0
  8 11  1  6
  9 13  1  0
 16 14  1  1
 22 25  1  0
 24 28  1  0
M  END
> <Source_Id>
C08634

> <Synonyms>
Sapelin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sapelin A

> <Canonical_Smiles>
CC(C)(O)[C@@H]1OC[C@@H](C[C@H]1O)[C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C

> <MMDid>
5650

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910582D

 50 56  0  0  0  0            999 V2000
    0.2828    0.1552    0.0000 C   0  0  1  0  0  0
    0.2759   -0.6586    0.0000 C   0  0  2  0  0  0
    0.9966    0.5517    0.0000 C   0  0  2  0  0  0
   -0.4172    0.5586    0.0000 C   0  0  2  0  0  0
    0.2793    0.9690    0.0000 C   0  0
   -0.4276   -1.0586    0.0000 C   0  0  1  0  0  0
    1.6897   -0.6724    0.0000 C   0  0  2  0  0  0
    1.6897    0.1414    0.0000 C   0  0  1  0  0  0
    1.0035    1.3655    0.0000 C   0  0  1  0  0  0
   -1.1207    0.1586    0.0000 C   0  0  2  0  0  0
   -0.4241    1.3724    0.0000 O   0  0
   -1.1241   -0.6483    0.0000 C   0  0  2  0  0  0
   -0.4276   -1.8690    0.0000 C   0  0  2  0  0  0
    2.3862   -1.0793    0.0000 O   0  0
    2.3966    0.5379    0.0000 C   0  0  2  0  0  0
    1.7103    1.7586    0.0000 C   0  0
    0.4379    1.7035    0.0000 C   0  0
   -1.8241    0.5690    0.0000 O   0  0
   -0.4621    2.1862    0.0000 C   0  0
   -1.8310   -1.0586    0.0000 C   0  0  1  0  0  0
   -1.1241   -2.2724    0.0000 C   0  0
    0.2724   -2.2724    0.0000 O   0  0
    2.3828   -1.9103    0.0000 C   0  0
    2.4069    1.3483    0.0000 C   0  0
    3.7897    0.5172    0.0000 C   0  0  2  0  0  0
    2.3862   -0.2690    0.0000 C   0  0
   -1.8241    1.3828    0.0000 C   0  0
    0.2207    2.6276    0.0000 C   0  0
   -1.1793    2.5586    0.0000 O   0  0
   -2.5310   -0.6483    0.0000 C   0  0  2  0  0  0
   -1.8310   -1.8690    0.0000 C   0  0  1  0  0  0
   -1.8379   -0.2448    0.0000 C   0  0
   -1.1345   -3.0897    0.0000 O   0  0
    3.0966   -2.3241    0.0000 C   0  0
    1.6621   -2.3172    0.0000 O   0  0
    3.1069    1.7448    0.0000 O   0  0
    3.8034    1.3310    0.0000 C   0  0
    4.4897    0.1103    0.0000 C   0  0
    3.7828   -0.2966    0.0000 O   0  0
   -2.5207    1.7862    0.0000 C   0  0
   -1.1207    1.7897    0.0000 O   0  0
   -3.2379   -1.0517    0.0000 C   0  0  2  0  0  0
   -2.5276    0.1621    0.0000 O   0  0
   -2.5310   -2.2724    0.0000 C   0  0
    4.5138    1.7241    0.0000 O   0  0
   -3.2379   -1.8690    0.0000 C   0  0  2  0  0  0
   -3.9483   -1.4621    0.0000 O   0  0
   -3.2379    0.5655    0.0000 C   0  0
   -3.9414    0.1621    0.0000 C   0  0
   -3.2414    1.3828    0.0000 O   0  0
  2  1  1  1
  3  1  1  1
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  0
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
 12  6  1  1
  6 13  1  0
  7 14  1  6
  8 15  1  0
  9 16  1  0
  9 17  1  6
 10 18  1  6
 11 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  1
 14 23  1  0
 15 24  1  0
 15 25  1  0
 15 26  1  1
 18 27  1  0
 19 28  1  0
 19 29  2  0
 20 30  1  0
 20 31  1  0
 20 32  1  1
 21 33  2  0
 23 34  1  0
 23 35  2  0
 24 36  1  0
 25 37  1  0
 25 38  1  6
 25 39  1  1
 27 40  1  0
 27 41  2  0
 30 42  1  0
 30 43  1  6
 31 44  1  1
 37 45  2  0
 42 46  1  0
 42 47  1  6
 43 48  1  0
 48 49  1  0
 48 50  2  0
  7  8  1  0
 10 12  1  0
 16 24  2  0
 21 31  1  0
 36 37  1  0
 46 44  1  6
 46 47  1  0
M  END
> <Source_Id>
C08635

> <Synonyms>
Taccalonolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taccalonolide A

> <Canonical_Smiles>
C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](OC(=O)C)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(=O)C)[C@]6(C)[C@H]5[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]4(C)[C@@H]13

> <MMDid>
5651

> <Molecular_Formula>
C36H46O14

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.28876

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
   -0.0034   -0.5345    0.0000 C   0  0  1  0  0  0
    0.7103   -0.1241    0.0000 C   0  0  1  0  0  0
   -0.7172   -0.1138    0.0000 C   0  0  1  0  0  0
   -0.0034   -1.3621    0.0000 C   0  0
   -0.0138    0.2966    0.0000 C   0  0
    0.7207    0.7000    0.0000 C   0  0  1  0  0  0
    1.4207   -0.5448    0.0000 C   0  0
    0.7034   -0.9483    0.0000 C   0  0
   -1.4345   -0.5276    0.0000 C   0  0  2  0  0  0
   -0.7103    0.7138    0.0000 C   0  0
   -0.7241   -1.7724    0.0000 C   0  0
    1.4414    1.1035    0.0000 C   0  0  1  0  0  0
    0.0069    1.1172    0.0000 C   0  0
    2.1414   -0.1414    0.0000 C   0  0
   -1.4379   -1.3586    0.0000 C   0  0  1  0  0  0
   -2.1517   -0.1103    0.0000 C   0  0
   -1.4414    0.3000    0.0000 C   0  0
    2.1483    0.6828    0.0000 C   0  0  1  0  0  0
    1.4517    1.9276    0.0000 C   0  0  1  0  0  0
   -2.1517   -1.7690    0.0000 C   0  0
   -2.8724   -0.5276    0.0000 C   0  0
    2.8690    1.0828    0.0000 C   0  0
    2.8621    0.2690    0.0000 C   0  0
    2.1724    2.3310    0.0000 C   0  0
    0.7276    2.3414    0.0000 C   0  0
   -2.8724   -1.3586    0.0000 C   0  0  2  0  0  0
   -1.7448   -2.4862    0.0000 C   0  0
   -2.5759   -2.4862    0.0000 C   0  0
    2.8793    1.9069    0.0000 C   0  0
    2.1828    3.1586    0.0000 C   0  0
   -3.5931   -1.7655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
 12  6  1  6
  6 13  1  6
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 19 25  1  6
 20 26  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 24 30  2  0
 26 31  1  1
 10 13  1  0
 15 11  1  1
 14 18  1  0
 21 26  1  0
 24 29  1  0
M  END
> <Source_Id>
C08636
LMPR0106150001

> <Synonyms>
Taraxasterol
LMPR0106150001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taraxasterol

> <Canonical_Smiles>
C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C

> <MMDid>
5652

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
    0.6655   -0.2241    0.0000 C   0  0
   -0.0517   -0.6345    0.0000 C   0  0  1  0  0  0
    0.6759    0.6034    0.0000 C   0  0  2  0  0  0
    1.3759   -0.6448    0.0000 C   0  0
   -0.7655   -0.2138    0.0000 C   0  0  1  0  0  0
   -0.0517   -1.4621    0.0000 C   0  0
   -0.0586    0.1966    0.0000 C   0  0
    1.3966    1.0035    0.0000 C   0  0  1  0  0  0
   -0.0379    1.0207    0.0000 C   0  0
    0.6690    1.4310    0.0000 C   0  0
    2.0966   -0.2414    0.0000 C   0  0
   -1.4793   -0.6276    0.0000 C   0  0  2  0  0  0
   -0.7586    0.6138    0.0000 C   0  0
   -0.7724   -1.8724    0.0000 C   0  0
    2.1034    0.5828    0.0000 C   0  0  1  0  0  0
    1.4069    1.8276    0.0000 C   0  0
   -1.4828   -1.4552    0.0000 C   0  0  1  0  0  0
   -2.1966   -0.2103    0.0000 C   0  0
   -1.4897    0.2034    0.0000 C   0  0
    2.8241    0.9828    0.0000 C   0  0
    2.8172    0.1690    0.0000 C   0  0
    2.1276    2.2310    0.0000 C   0  0
   -2.1966   -1.8690    0.0000 C   0  0
   -2.9172   -0.6276    0.0000 C   0  0
    2.8345    1.8069    0.0000 C   0  0
    1.7035    2.9517    0.0000 C   0  0
    2.5345    2.9517    0.0000 C   0  0
   -2.9172   -1.4552    0.0000 C   0  0  2  0  0  0
   -1.7931   -2.5862    0.0000 C   0  0
   -2.6207   -2.5862    0.0000 C   0  0
   -3.6379   -1.8655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  6
 12 17  1  0
 12 18  1  0
 12 19  1  1
 15 20  1  0
 15 21  1  1
 16 22  1  0
 17 23  1  0
 18 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 23 30  1  0
 28 31  1  1
  9 13  1  0
 11 15  1  0
 17 14  1  1
 22 25  1  0
 24 28  1  0
M  END
> <Source_Id>
C08637

> <Synonyms>
Taraxerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taraxerol

> <Canonical_Smiles>
CC1(C)CC[C@]2(C)CC=C3[C@@](C)(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1

> <MMDid>
5653

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
    0.6207   -0.1966    0.0000 C   0  0  2  0  0  0
    0.6310    0.6310    0.0000 C   0  0  1  0  0  0
   -0.0966   -0.6069    0.0000 C   0  0
    1.3276   -0.6172    0.0000 C   0  0
    0.6103   -1.0207    0.0000 C   0  0
    1.3483    1.0310    0.0000 C   0  0  1  0  0  0
   -0.0828    1.0483    0.0000 C   0  0
    0.6241    1.4586    0.0000 C   0  0
   -0.8103   -0.1862    0.0000 C   0  0  1  0  0  0
   -0.0966   -1.4345    0.0000 C   0  0
    2.0483   -0.2138    0.0000 C   0  0
    2.0586    0.6103    0.0000 C   0  0  1  0  0  0
    1.3621    1.8552    0.0000 C   0  0
   -0.8034    0.6414    0.0000 C   0  0
   -1.5310   -0.6000    0.0000 C   0  0
   -0.8172   -1.0103    0.0000 C   0  0
   -0.8172   -1.8448    0.0000 C   0  0
    2.7759    1.0103    0.0000 C   0  0
    2.7690    0.1966    0.0000 C   0  0
    2.0793    2.2586    0.0000 C   0  0  2  0  0  0
   -1.5345   -1.4276    0.0000 C   0  0
   -2.2448   -0.1828    0.0000 C   0  0
    2.7897    1.8345    0.0000 C   0  0
    2.0724    3.0828    0.0000 C   0  0
   -2.2448   -1.8414    0.0000 C   0  0
   -2.9621   -0.6000    0.0000 C   0  0
    3.5138    2.2414    0.0000 O   0  0
   -2.9621   -1.4276    0.0000 C   0  0
   -2.2414   -2.6690    0.0000 C   0  0
   -3.6828   -0.1828    0.0000 O   0  0
   -3.6828   -1.8414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  2  0
  4 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
  9 16  1  1
 10 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  1  0
 15 22  2  0
 18 23  1  0
 20 24  1  1
 21 25  1  0
 22 26  1  0
 23 27  2  0
 25 28  2  0
 25 29  1  0
 26 30  2  0
 28 31  1  0
  9 14  1  0
 11 12  1  0
 17 21  2  0
 20 23  1  0
 26 28  1  0
M  END
> <Source_Id>
C08638

> <Synonyms>
Tingenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tingenone

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@]23C)C)CC1=O

> <MMDid>
5654

> <Molecular_Formula>
C28H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.266445

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   -0.8828    0.6000    0.0000 C   0  0
   -0.8793    1.4241    0.0000 C   0  0
   -1.5931    0.1862    0.0000 C   0  0
   -0.1690    0.1828    0.0000 C   0  0
   -0.1621    1.8345    0.0000 O   0  3
   -1.5931    1.8379    0.0000 C   0  0
   -1.5897   -0.6345    0.0000 O   0  0
   -2.3069    0.6000    0.0000 C   0  0
    0.5448    0.5931    0.0000 C   0  0
    0.5483    1.4172    0.0000 C   0  0
   -2.3069    1.4241    0.0000 C   0  0
   -2.4241   -1.2172    0.0000 C   0  0  2  0  0  0
    1.2000    0.2103    0.0000 O   0  0
    1.2655    1.8276    0.0000 C   0  0
   -3.0207    1.8379    0.0000 O   0  0
   -3.1379   -0.8069    0.0000 O   0  0
   -2.4241   -2.0414    0.0000 C   0  0  1  0  0  0
    1.9724   -0.2448    0.0000 C   0  0  2  0  0  0
    1.9759    1.4103    0.0000 C   0  0
    1.2655    2.6517    0.0000 C   0  0
   -3.8552   -1.2172    0.0000 C   0  0  1  0  0  0
   -3.1379   -2.4552    0.0000 C   0  0  2  0  0  0
   -1.7103   -2.4552    0.0000 O   0  0
    1.9621   -1.0655    0.0000 O   0  0
    2.6897    0.1621    0.0000 C   0  0  1  0  0  0
    2.6931    1.8207    0.0000 C   0  0
    1.9828    3.0586    0.0000 C   0  0
   -3.8552   -2.0414    0.0000 C   0  0  2  0  0  0
   -4.5690   -0.8034    0.0000 C   0  0
   -3.1379   -3.2793    0.0000 O   0  0
    2.6724   -1.4862    0.0000 C   0  0  1  0  0  0
    3.4000   -0.2586    0.0000 C   0  0  2  0  0  0
    2.7000    0.9862    0.0000 O   0  0
    2.6966    2.6448    0.0000 C   0  0
    3.4034    1.4034    0.0000 O   0  0
   -4.5690   -2.4552    0.0000 O   0  0
   -5.2828   -1.2172    0.0000 O   0  0
    3.3897   -1.0862    0.0000 C   0  0  2  0  0  0
    2.6621   -2.3138    0.0000 C   0  0
    4.1207    0.1448    0.0000 O   0  0
    3.4138    3.0552    0.0000 O   0  0
    4.1000   -1.5069    0.0000 O   0  0
    1.9414   -2.7172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
 12  7  1  1
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 18 13  1  1
 14 19  2  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 24 31  1  0
 25 32  1  0
 25 33  1  6
 26 34  2  0
 26 35  1  0
 28 36  1  6
 29 37  1  0
 31 38  1  0
 31 39  1  1
 32 40  1  1
 34 41  1  0
 38 42  1  6
 39 43  1  0
  8 11  1  0
  9 10  1  0
 22 28  1  0
 27 34  1  0
 32 38  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08639

> <Synonyms>
Cyanin
 Cyanidin 3,5-di-O-glucoside
 Cyanidin 3,5-O-diglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5655

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
611.161764

$$$$

  SciTegic01210910582D

 55 60  0  0  0  0            999 V2000
   -0.9448    0.1138    0.0000 C   0  0
   -0.9483   -0.7069    0.0000 C   0  0
   -0.2276    0.5241    0.0000 C   0  0
   -1.6517    0.5276    0.0000 O   0  3
   -1.6586   -1.1138    0.0000 C   0  0
   -0.2517   -1.2345    0.0000 O   0  0
    0.4793    0.1069    0.0000 C   0  0
   -0.2276    1.3414    0.0000 C   0  0
   -2.3655    0.1207    0.0000 C   0  0
   -2.3690   -0.7000    0.0000 C   0  0
   -0.2241   -2.0552    0.0000 C   0  0  2  0  0  0
    1.1897    0.5138    0.0000 C   0  0
    0.4862    1.7483    0.0000 C   0  0
   -3.0724    0.5310    0.0000 C   0  0
   -3.0724   -1.1103    0.0000 C   0  0
   -0.9241   -2.4897    0.0000 O   0  0
    0.5000   -2.4414    0.0000 C   0  0  1  0  0  0
    1.1931    1.3345    0.0000 C   0  0
    1.9000    0.1000    0.0000 O   0  0
    0.4862    2.5655    0.0000 O   0  0
   -3.7862    0.1207    0.0000 C   0  0
   -3.7862   -0.7000    0.0000 C   0  0
   -3.0724   -1.9310    0.0000 O   0  0
   -0.8966   -3.3103    0.0000 C   0  0  1  0  0  0
    0.5276   -3.2621    0.0000 C   0  0  2  0  0  0
    1.1966   -2.0103    0.0000 O   0  0
    1.9069    1.7414    0.0000 O   0  0
    2.7793   -0.3862    0.0000 C   0  0  2  0  0  0
   -0.3276    3.1069    0.0000 C   0  0  2  0  0  0
   -4.4966    0.5310    0.0000 O   0  0
   -0.1759   -3.6966    0.0000 C   0  0  2  0  0  0
   -1.5931   -3.7448    0.0000 C   0  0
    1.2517   -3.6517    0.0000 O   0  0
    2.7966   -1.2034    0.0000 O   0  0
    3.4828    0.0414    0.0000 C   0  0  1  0  0  0
   -0.3276    3.9276    0.0000 O   0  0
   -1.0345    2.6931    0.0000 C   0  0  1  0  0  0
   -0.1483   -4.5172    0.0000 O   0  0
   -2.3172   -3.3552    0.0000 O   0  0
    3.5138   -1.6000    0.0000 C   0  0  1  0  0  0
    4.2000   -0.3586    0.0000 C   0  0  2  0  0  0
    3.4690    0.8621    0.0000 O   0  0
   -1.0345    4.3310    0.0000 C   0  0  1  0  0  0
   -1.7517    3.1069    0.0000 C   0  0  2  0  0  0
   -1.0345    1.8724    0.0000 O   0  0
    4.2138   -1.1793    0.0000 C   0  0  2  0  0  0
    3.5276   -2.4241    0.0000 C   0  0
    4.9034    0.0621    0.0000 O   0  0
   -1.7517    3.9276    0.0000 C   0  0  2  0  0  0
   -1.0345    5.1517    0.0000 C   0  0
   -2.4621    2.6931    0.0000 O   0  0
    4.9310   -1.5793    0.0000 O   0  0
    2.8241   -2.8448    0.0000 O   0  0
   -2.4621    4.3379    0.0000 O   0  0
   -0.3241    5.5655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
 17 26  1  6
 18 27  1  0
 28 19  1  1
 29 20  1  1
 21 30  1  0
 24 31  1  0
 24 32  1  1
 25 33  1  1
 28 34  1  0
 28 35  1  0
 29 36  1  0
 29 37  1  0
 31 38  1  6
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  1  6
 36 43  1  0
 37 44  1  0
 37 45  1  6
 40 46  1  0
 40 47  1  1
 41 48  1  1
 43 49  1  0
 43 50  1  1
 44 51  1  1
 46 52  1  6
 47 53  1  0
 49 54  1  6
 50 55  1  0
  9 10  2  0
 13 18  1  0
 21 22  1  0
 25 31  1  0
 41 46  1  0
 44 49  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08640

> <Synonyms>
Delphinidin 3,3',5'-tri-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3,3',5'-tri-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)c4[o+]c5cc(O)cc(O)c5cc4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5656

> <Molecular_Formula>
C33H41O22

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
789.209504

$$$$

  SciTegic01210910582D

 79 86  0  0  0  0            999 V2000
    1.5138   -0.6759    0.0000 C   0  0
    1.5103   -1.3517    0.0000 C   0  0
    2.1000   -0.3379    0.0000 C   0  0
    0.9310   -0.3310    0.0000 O   0  3
    0.9241   -1.6828    0.0000 C   0  0
    2.0931   -1.6931    0.0000 O   0  0
    2.1034    0.3345    0.0000 C   0  0
    2.6828   -0.6828    0.0000 C   0  0
    0.3414   -0.6655    0.0000 C   0  0
    0.3379   -1.3414    0.0000 C   0  0
    2.7724   -2.1000    0.0000 C   0  0  2  0  0  0
    2.6897    0.6724    0.0000 C   0  0
    3.2724   -0.3448    0.0000 C   0  0
   -0.2414   -0.3276    0.0000 C   0  0
   -0.2414   -1.6793    0.0000 C   0  0
    2.7724   -2.7793    0.0000 O   0  0
    3.3586   -1.7552    0.0000 C   0  0  1  0  0  0
    2.6966    1.3759    0.0000 O   0  0
    3.2759    0.3310    0.0000 C   0  0
    3.8586   -0.6862    0.0000 O   0  0
   -0.8276   -0.6655    0.0000 C   0  0
   -0.2379   -2.3448    0.0000 O   0  0
   -0.8276   -1.3414    0.0000 C   0  0
    3.3586   -3.1138    0.0000 C   0  0  1  0  0  0
    3.9448   -2.1000    0.0000 C   0  0  2  0  0  0
    3.3621   -1.0793    0.0000 O   0  0
    2.0793    1.6793    0.0000 C   0  0  2  0  0  0
    3.8621    0.6655    0.0000 O   0  0
   -1.4172   -0.3276    0.0000 O   0  0
   -0.8276   -2.7000    0.0000 C   0  0  2  0  0  0
    3.9448   -2.7793    0.0000 C   0  0  2  0  0  0
    3.3621   -3.7897    0.0000 C   0  0
    4.5345   -1.7552    0.0000 O   0  0
    2.0793    2.3552    0.0000 O   0  0
    1.4966    1.3414    0.0000 C   0  0  1  0  0  0
   -1.4103   -2.3586    0.0000 O   0  0
   -0.8276   -3.3759    0.0000 C   0  0  1  0  0  0
    4.5345   -3.1138    0.0000 O   0  0
    2.7759   -4.1310    0.0000 O   0  0
    1.4966    2.6931    0.0000 C   0  0  1  0  0  0
    0.9069    1.6793    0.0000 C   0  0  2  0  0  0
    1.4966    0.6655    0.0000 O   0  0
   -2.0000   -2.7000    0.0000 C   0  0  1  0  0  0
   -1.4103   -3.7138    0.0000 C   0  0  2  0  0  0
   -0.2414   -3.7138    0.0000 O   0  0
    0.9069    2.3552    0.0000 C   0  0  2  0  0  0
    1.4966    3.3724    0.0000 C   0  0
    0.3207    1.3414    0.0000 O   0  0
   -2.0000   -3.3759    0.0000 C   0  0  2  0  0  0
   -2.5828   -2.3552    0.0000 C   0  0
   -1.4103   -4.3897    0.0000 O   0  0
    0.3207    2.6931    0.0000 O   0  0
    0.9069    3.7103    0.0000 O   0  0
   -2.5828   -3.7138    0.0000 O   0  0
   -2.5828   -1.6793    0.0000 O   0  0
    0.9069    4.3828    0.0000 C   0  0
   -2.6000   -1.0759    0.0000 C   0  0
    0.3207    4.7207    0.0000 C   0  0
    1.4966    4.7207    0.0000 O   0  0
   -3.1828   -0.7414    0.0000 C   0  0
   -2.0103   -0.7414    0.0000 O   0  0
   -0.2621    4.3793    0.0000 C   0  0
   -3.7690   -1.0759    0.0000 C   0  0
   -0.8483    4.7138    0.0000 C   0  0
   -4.3552   -0.7414    0.0000 C   0  0
   -1.4310    4.3793    0.0000 C   0  0
   -0.8483    5.4000    0.0000 C   0  0
   -4.9414   -1.0793    0.0000 C   0  0
   -4.3517   -0.0655    0.0000 C   0  0
   -2.0172    4.7138    0.0000 C   0  0
   -1.4310    5.7379    0.0000 C   0  0
   -5.5241   -0.7414    0.0000 C   0  0
   -4.9414    0.2724    0.0000 C   0  0
   -2.0172    5.4000    0.0000 C   0  0
   -2.6034    4.3793    0.0000 O   0  0
   -5.5241   -0.0655    0.0000 C   0  0
   -6.1069   -1.0793    0.0000 O   0  0
   -2.6034    5.7379    0.0000 O   0  0
   -6.1069    0.2724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  1  0
 17 26  1  6
 27 18  1  1
 19 28  1  0
 21 29  1  0
 30 22  1  1
 24 31  1  0
 24 32  1  1
 25 33  1  1
 27 34  1  0
 27 35  1  0
 30 36  1  0
 30 37  1  0
 31 38  1  6
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  1  6
 36 43  1  0
 37 44  1  0
 37 45  1  6
 40 46  1  0
 40 47  1  1
 41 48  1  1
 43 49  1  0
 43 50  1  1
 44 51  1  1
 46 52  1  6
 47 53  1  0
 49 54  1  6
 50 55  1  0
 53 56  1  0
 55 57  1  0
 56 58  1  0
 56 59  2  0
 57 60  1  0
 57 61  2  0
 58 62  2  0
 60 63  2  0
 62 64  1  0
 63 65  1  0
 64 66  2  0
 64 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 67 71  2  0
 68 72  2  0
 69 73  1  0
 70 74  2  0
 70 75  1  0
 72 76  1  0
 72 77  1  0
 74 78  1  0
 76 79  1  0
  9 10  2  0
 13 19  2  0
 21 23  1  0
 25 31  1  0
 41 46  1  0
 44 49  1  0
 71 74  1  0
 73 76  2  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08641

> <Synonyms>
Gentiodelphin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentiodelphin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6cc(O)c(O)c(O[C@@H]7O[C@H](COC(=O)\C=C\c8ccc(O)c(O)c8)[C@@H](O)[C@H](O)[C@H]7O)c6)[C@H](O)[C@@
H](O)[C@@H]1O

> <MMDid>
5657

> <Molecular_Formula>
C51H53O28

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1113.272894

$$$$

  SciTegic01210910582D

124135  0  0  0  0            999 V2000
   -1.4172    2.2172    0.0000 C   0  0
   -1.4172    2.7828    0.0000 C   0  0
   -1.9138    1.9379    0.0000 C   0  0
   -0.9448    1.9310    0.0000 O   0  0
   -0.9241    3.0690    0.0000 C   0  0
   -1.9069    3.0724    0.0000 O   0  3
   -2.4035    2.2172    0.0000 C   0  0
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   -0.4345    2.7828    0.0000 C   0  0
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   -2.3966    2.7897    0.0000 C   0  0
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   -0.4552    1.0655    0.0000 C   0  0  2  0  0  0
   -1.4345    1.0862    0.0000 O   0  0
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   -0.4345    3.9172    0.0000 C   0  0
   -2.8897    3.0759    0.0000 C   0  0
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   -0.4690    0.5000    0.0000 C   0  0  2  0  0  0
   -1.4483    0.5207    0.0000 C   0  0  1  0  0  0
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   -3.3862    2.7897    0.0000 C   0  0
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 87 94  1  1
 89 95  1  0
 89 96  1  1
 90 97  1  0
 91 98  1  1
 92 99  1  6
 93100  1  0
 95101  1  6
 97102  1  0
 97103  2  0
 98104  1  0
102105  2  0
105106  1  0
106107  1  0
106108  2  0
107109  2  0
108110  1  0
109111  1  0
109112  1  0
113111  1  1
112114  1  0
113115  1  0
113116  1  0
115117  1  0
116118  1  0
116119  1  6
117120  1  0
117121  1  1
118122  1  1
120123  1  6
121124  1  0
  7 11  2  0
 16 23  1  0
 19 25  1  0
 22 28  1  0
 41 47  1  0
 45 50  1  0
 71 74  1  0
 73 77  2  0
 87 92  1  0
 91 95  1  0
110112  2  0
118120  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C08642

> <Synonyms>
Heavenly blue anthocyanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heavenly blue anthocyanin

> <Canonical_Smiles>
COc1cc(ccc1O)c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7OC(=O)\C=C\c8ccc(O)c(O[C@@H]9O[C@H](CO)[C@@H](O)[
C@H](O)[C@H]9O)c8)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10OC(=O)\C=C\c%11ccc(O)c(O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)c%11

> <MMDid>
5658

> <Molecular_Formula>
C79H91O45

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
45

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1759.483799

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -1.2931   -0.2172    0.0000 C   0  0
   -1.3000   -1.0414    0.0000 C   0  0
   -0.5759    0.2000    0.0000 O   0  3
   -2.0035    0.2034    0.0000 C   0  0
   -0.5828   -1.4586    0.0000 C   0  0
   -2.0172   -1.4483    0.0000 C   0  0
    0.1414   -0.2207    0.0000 C   0  0
   -2.7207   -0.2034    0.0000 C   0  0
    0.1379   -1.0483    0.0000 C   0  0
   -2.7310   -1.0276    0.0000 C   0  0
   -2.0241   -2.2724    0.0000 O   0  0
    0.8621    0.1931    0.0000 C   0  0
   -3.4345    0.2138    0.0000 O   0  0
    0.8517   -1.4655    0.0000 O   0  0
    1.5793   -0.2241    0.0000 C   0  0
    0.8621    1.0241    0.0000 C   0  0
   -4.1517   -0.1897    0.0000 C   0  0
    2.3000    0.1897    0.0000 C   0  0
    1.5828    1.4379    0.0000 C   0  0
    2.3000    1.0207    0.0000 C   0  0
    3.0138   -0.2241    0.0000 O   0  0
    1.5862    2.2621    0.0000 O   0  0
    3.0172    1.4310    0.0000 O   0  0
    3.7276    0.1862    0.0000 C   0  0
    0.8724    2.6759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C08643

> <Synonyms>
Hirsutidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hirsutidin

> <Canonical_Smiles>
COc1cc(O)c2cc(O)c([o+]c2c1)c3cc(OC)c(O)c(OC)c3

> <MMDid>
5659

> <Molecular_Formula>
C18H17O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
345.097979

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -1.3103   -0.5483    0.0000 C   0  0
   -1.3069    0.2793    0.0000 C   0  0
   -0.5241   -0.8138    0.0000 C   0  0
   -2.0207   -0.9690    0.0000 C   0  0
   -0.5172    0.5276    0.0000 O   0  0
   -2.0207    0.6897    0.0000 C   0  0
   -0.0345   -0.1448    0.0000 C   0  0
   -0.2690   -1.6035    0.0000 O   0  0
   -2.7379   -0.5517    0.0000 C   0  0
   -2.7379    0.2793    0.0000 C   0  0
    0.6862   -0.5586    0.0000 C   0  0
   -3.4552    0.6897    0.0000 O   0  0
    1.4034   -0.1448    0.0000 C   0  0
    2.1172   -0.5586    0.0000 C   0  0
    1.4000    0.6828    0.0000 C   0  0
    2.8310   -0.1448    0.0000 C   0  0
    2.1172    1.1000    0.0000 C   0  0
    2.8310    0.6828    0.0000 C   0  0
    3.5517    1.1000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  7 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  5  7  1  0
  9 10  1  0
 17 18  1  0
M  END
> <Source_Id>
C08644

> <Synonyms>
Hispidol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hispidol

> <Canonical_Smiles>
Oc1ccc(\C=C\2/Oc3cc(O)ccc3C2=O)cc1

> <MMDid>
5660

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.0345    0.1000    0.0000 C   0  0
   -1.0552   -0.7241    0.0000 C   0  0
   -0.3103    0.4966    0.0000 O   0  3
   -1.7483    0.5310    0.0000 C   0  0
   -0.3517   -1.1517    0.0000 C   0  0
   -1.7793   -1.1241    0.0000 C   0  0
    0.3897    0.0655    0.0000 C   0  0
   -2.4724    0.1310    0.0000 C   0  0
    0.3690   -0.7586    0.0000 C   0  0
   -2.4897   -0.7000    0.0000 C   0  0
   -1.7931   -1.9552    0.0000 O   0  0
    1.1172    0.4655    0.0000 C   0  0
   -3.1828    0.5621    0.0000 O   0  0
    1.0759   -1.1897    0.0000 O   0  0
   -3.2138   -1.1000    0.0000 O   0  0
    1.8207    0.0310    0.0000 C   0  0
    1.1345    1.2931    0.0000 C   0  0
    2.5483    0.4310    0.0000 C   0  0
    1.8621    1.6897    0.0000 C   0  0
    2.5690    1.2586    0.0000 C   0  0
    3.2586   -0.0034    0.0000 O   0  0
    3.2966    1.6517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  2  0
 12 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C08646

> <Synonyms>
6-Hydroxycyanidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxycyanidin

> <Canonical_Smiles>
Oc1ccc(cc1O)c2[o+]c3cc(O)c(O)c(O)c3cc2O

> <MMDid>
5661

> <Molecular_Formula>
C15H11O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
303.051029

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.6862    0.8172    0.0000 C   0  0
   -0.6862   -0.0103    0.0000 C   0  0
    0.0276    1.2310    0.0000 C   0  0
   -1.4000    1.2310    0.0000 O   0  3
    0.1448   -0.5000    0.0000 O   0  0
   -1.4000   -0.4172    0.0000 C   0  0
    0.7414    0.8172    0.0000 C   0  0
    0.0241    2.0586    0.0000 C   0  0
   -2.1172    0.8172    0.0000 C   0  0
    0.8552   -0.9172    0.0000 C   0  0  2  0  0  0
   -2.1172   -0.0103    0.0000 C   0  0
    1.4552    1.2310    0.0000 C   0  0
    0.7414    2.4690    0.0000 C   0  0
   -2.8310    1.2310    0.0000 C   0  0
    0.8517   -1.7379    0.0000 O   0  0
    1.5655   -0.5069    0.0000 C   0  0  1  0  0  0
   -2.8310   -0.4207    0.0000 C   0  0
    1.4552    2.0586    0.0000 C   0  0
    2.1724    0.8207    0.0000 O   0  0
   -3.5448    0.8172    0.0000 C   0  0
    1.5586   -2.1483    0.0000 C   0  0  1  0  0  0
    2.2759   -0.9241    0.0000 C   0  0  2  0  0  0
    1.5724    0.3138    0.0000 O   0  0
   -3.5448   -0.0103    0.0000 C   0  0
   -2.8310   -1.2414    0.0000 O   0  0
    2.1690    2.4690    0.0000 O   0  0
   -4.2586    1.2276    0.0000 O   0  0
    2.2690   -1.7448    0.0000 C   0  0  1  0  0  0
    1.5517   -2.9690    0.0000 C   0  0
    2.9931   -0.5172    0.0000 O   0  0
    2.9828   -2.1586    0.0000 O   0  0
    0.8414   -3.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  1  6
 17 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 28 31  1  1
 29 32  1  0
  9 11  2  0
 13 18  1  0
 20 24  1  0
 22 28  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08647

> <Synonyms>
Cyanidin 3-O-galactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-galactoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
5662

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
449.108939

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   -0.0897   -0.5034    0.0000 C   0  0
   -0.8034   -0.9138    0.0000 C   0  0
   -0.0897    0.3276    0.0000 C   0  0
    0.6310   -0.9138    0.0000 C   0  0
   -1.5241   -0.5034    0.0000 C   0  0
   -0.8034   -1.7448    0.0000 O   0  0
   -0.8034    0.7448    0.0000 C   0  0
    1.3483   -0.5000    0.0000 C   0  0
    0.6310   -1.7448    0.0000 O   0  0
   -1.5241    0.3276    0.0000 C   0  0
   -2.2448   -0.9138    0.0000 C   0  0
    1.3483    0.3276    0.0000 C   0  0
   -2.2448    0.7448    0.0000 O   0  0
   -2.9586   -0.5034    0.0000 C   0  0
    2.0655    0.7448    0.0000 C   0  0
   -3.6759   -0.9172    0.0000 C   0  0
    2.7759    0.3276    0.0000 C   0  0
    2.0621    1.5724    0.0000 C   0  0
   -4.3966   -0.5034    0.0000 C   0  0
   -3.6759   -1.7448    0.0000 C   0  0
    3.4931    0.7448    0.0000 C   0  0
    2.7759    1.9862    0.0000 C   0  0
    3.4931    1.5724    0.0000 C   0  0
    4.2138    1.9862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 21 23  2  0
 23 24  1  0
  7 10  1  0
 22 23  1  0
M  END
> <Source_Id>
C08648

> <Synonyms>
Isobavachalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobavachalcone

> <Canonical_Smiles>
CC(=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O)C

> <MMDid>
5663

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 42 45  0  0  0  0            999 V2000
    3.7483    0.0414    0.0000 C   0  0  2  0  0  0
    3.0655    0.4724    0.0000 O   0  0
    3.7586   -0.7414    0.0000 O   0  0
    4.4241    0.4448    0.0000 C   0  0  1  0  0  0
    2.3828    0.8207    0.0000 C   0  0
    4.4414   -1.1241    0.0000 C   0  0  1  0  0  0
    5.1103    0.0586    0.0000 C   0  0  2  0  0  0
    4.4138    1.2310    0.0000 O   0  0
    1.7000    0.4276    0.0000 C   0  0
    2.3828    1.6069    0.0000 C   0  0
    5.1172   -0.7276    0.0000 C   0  0  2  0  0  0
    4.4517   -1.9103    0.0000 C   0  0
    5.7862    0.4621    0.0000 O   0  0
    1.0241    0.8241    0.0000 C   0  0
    1.7035    2.0000    0.0000 C   0  0
    3.0621    1.9966    0.0000 O   0  0
    5.8035   -1.1138    0.0000 O   0  0
    3.7759   -2.3103    0.0000 O   0  0
    1.0207    1.6069    0.0000 C   0  0
    0.3414    0.4310    0.0000 C   0  0
    0.3414   -0.3552    0.0000 C   0  0
   -0.3379   -0.7448    0.0000 C   0  0
   -1.0241   -0.3517    0.0000 C   0  0
   -0.3414   -1.5310    0.0000 O   0  0
   -1.7069   -0.7483    0.0000 C   0  0
   -1.0241    0.4379    0.0000 C   0  0
   -2.3931   -0.3517    0.0000 C   0  0
   -1.7035   -1.5310    0.0000 O   0  0
   -1.7069    0.8310    0.0000 C   0  0
   -2.3931    0.4379    0.0000 C   0  0
   -3.0724    0.8345    0.0000 O   0  0
   -3.7517    0.4414    0.0000 C   0  0  2  0  0  0
   -4.4310    0.8345    0.0000 O   0  0
   -3.7517   -0.3448    0.0000 C   0  0  1  0  0  0
   -5.1138    0.4414    0.0000 C   0  0  1  0  0  0
   -4.4310   -0.7379    0.0000 C   0  0  2  0  0  0
   -3.0724   -0.7379    0.0000 O   0  0
   -5.1138   -0.3448    0.0000 C   0  0  2  0  0  0
   -5.7931    0.8345    0.0000 C   0  0
   -4.4310   -1.5241    0.0000 O   0  0
   -5.7931   -0.7379    0.0000 O   0  0
   -6.4724    0.4414    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  2  0
 10 15  1  0
 10 16  1  0
 11 17  1  6
 12 18  1  0
 14 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  2  0
 27 30  2  0
 30 31  1  0
 32 31  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  6
 35 38  1  0
 35 39  1  1
 36 40  1  1
 38 41  1  6
 39 42  1  0
  7 11  1  0
 15 19  2  0
 29 30  1  0
 36 38  1  0
M  END
> <Source_Id>
C08649

> <Synonyms>
Isobutrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobutrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5664

> <Molecular_Formula>
C27H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.174125

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -0.9793   -0.7448    0.0000 C   0  0
   -0.2621   -1.1552    0.0000 C   0  0
   -1.6965   -1.1552    0.0000 C   0  0
   -0.9793    0.0862    0.0000 C   0  0
    0.4517   -0.7414    0.0000 C   0  0
   -0.2621   -1.9828    0.0000 O   0  0
   -2.4172   -0.7448    0.0000 C   0  0
   -1.6965   -1.9862    0.0000 O   0  0
   -1.6965    0.5034    0.0000 C   0  0
    0.4517    0.0862    0.0000 C   0  0
   -2.4172    0.0862    0.0000 C   0  0
    1.1724    0.5034    0.0000 C   0  0
   -3.1345    0.5034    0.0000 O   0  0
    1.8862    0.0862    0.0000 C   0  0
    1.1655    1.3310    0.0000 C   0  0
    2.6034    0.5034    0.0000 C   0  0
    1.8828    1.7448    0.0000 C   0  0
    2.6034    1.3310    0.0000 C   0  0
    3.3207    1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  9 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C08650
DB03285

> <Synonyms>
Isoliquiritigenin
2',4,4'-Trihydroxychalcone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Isoliquiritigenin

> <Canonical_Smiles>
Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1

> <MMDid>
5665

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.2517    0.1448    0.0000 C   0  0
   -1.2552   -0.6828    0.0000 C   0  0
   -1.9655    0.5621    0.0000 C   0  0
   -0.4621    0.4000    0.0000 O   0  0
   -0.4690   -0.9414    0.0000 C   0  0
   -1.9655   -1.0966    0.0000 C   0  0
   -2.6828    0.1448    0.0000 C   0  0
   -1.9655    1.3897    0.0000 O   0  0
    0.0207   -0.2759    0.0000 C   0  0
   -0.2172   -1.7310    0.0000 O   0  0
   -2.6828   -0.6862    0.0000 C   0  0
   -3.4000    0.5621    0.0000 O   0  0
   -2.6793    1.8035    0.0000 C   0  0
    0.7379   -0.6897    0.0000 C   0  0
    1.4586   -0.2759    0.0000 C   0  0
    2.1724   -0.6931    0.0000 C   0  0
    1.4552    0.5517    0.0000 C   0  0
    2.8862   -0.2759    0.0000 C   0  0
    2.1724    0.9655    0.0000 C   0  0
    2.8862    0.5517    0.0000 C   0  0
    3.6069   -0.6931    0.0000 O   0  0
    3.6069    0.9655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
  5  9  1  0
  7 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C08651

> <Synonyms>
Leptosidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leptosidin

> <Canonical_Smiles>
COc1c(O)ccc2C(=O)\C(=C\c3ccc(O)c(O)c3)\Oc12

> <MMDid>
5666

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -1.1483   -0.8724    0.0000 C   0  0
   -1.1483   -0.0414    0.0000 C   0  0
   -0.4276   -1.2828    0.0000 C   0  0
   -1.8655   -1.2828    0.0000 C   0  0
   -0.4276    0.3759    0.0000 O   0  3
   -1.8655    0.3759    0.0000 C   0  0
    0.2862   -0.8724    0.0000 C   0  0
   -2.5862   -0.8724    0.0000 C   0  0
   -1.8655   -2.1138    0.0000 O   0  0
    0.2862   -0.0414    0.0000 C   0  0
   -2.5862   -0.0414    0.0000 C   0  0
    1.0035    0.3759    0.0000 C   0  0
   -3.3034    0.3759    0.0000 O   0  0
    1.7207   -0.0448    0.0000 C   0  0
    1.0035    1.2034    0.0000 C   0  0
    2.4414    0.3724    0.0000 C   0  0
    1.7207    1.6138    0.0000 C   0  0
    2.4414    1.2000    0.0000 C   0  0
    3.1586   -0.0448    0.0000 O   0  0
    3.1586    1.6138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
  7 10  1  0
  8 11  1  0
 17 18  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08652

> <Synonyms>
Luteolinidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolinidin

> <Canonical_Smiles>
Oc1cc(O)c2ccc([o+]c2c1)c3ccc(O)c(O)c3

> <MMDid>
5667

> <Molecular_Formula>
C15H11O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.061199

$$$$

  SciTegic01210910582D

 61 66  0  0  0  0            999 V2000
   -0.0069    1.4138    0.0000 C   0  0
   -0.0069    0.8000    0.0000 C   0  0
    0.5207    1.7172    0.0000 C   0  0
   -0.5345    1.7172    0.0000 O   0  3
   -0.5345    0.5000    0.0000 C   0  0
    0.5379    0.4897    0.0000 O   0  0
    1.0552    1.4138    0.0000 C   0  0
    0.5207    2.3276    0.0000 C   0  0
   -1.0621    1.4138    0.0000 C   0  0
   -1.0621    0.8000    0.0000 C   0  0
    1.1586    0.1172    0.0000 C   0  0  2  0  0  0
    1.5828    1.7172    0.0000 C   0  0
    1.0517    2.6379    0.0000 C   0  0
   -1.5897    1.7172    0.0000 C   0  0
   -1.5897    0.5000    0.0000 C   0  0
    1.1483   -0.4897    0.0000 O   0  0
    1.6897    0.4138    0.0000 C   0  0  1  0  0  0
    1.5828    2.3345    0.0000 C   0  0
    2.1103    1.4172    0.0000 O   0  0
    1.0517    3.2379    0.0000 O   0  0
   -2.1172    1.4138    0.0000 C   0  0
   -1.5897   -0.1103    0.0000 O   0  0
   -2.1172    0.8000    0.0000 C   0  0
    1.6690   -0.8000    0.0000 C   0  0  1  0  0  0
    2.2103    0.1069    0.0000 C   0  0  2  0  0  0
    1.6965    1.0207    0.0000 O   0  0
    2.1069    2.6379    0.0000 O   0  0
   -2.6414    1.7172    0.0000 O   0  0
   -2.1862   -0.4862    0.0000 C   0  0  2  0  0  0
    2.2034   -0.5034    0.0000 C   0  0  2  0  0  0
    1.6621   -1.4069    0.0000 C   0  0
    2.7414    0.4000    0.0000 O   0  0
   -2.7172   -0.2000    0.0000 O   0  0
   -2.1621   -1.0931    0.0000 C   0  0  1  0  0  0
    2.7207   -0.8172    0.0000 O   0  0
    2.1655   -1.7138    0.0000 O   0  0
   -3.2345   -0.5241    0.0000 C   0  0  1  0  0  0
   -2.6759   -1.4138    0.0000 C   0  0  2  0  0  0
   -1.6276   -1.3759    0.0000 O   0  0
    2.7103   -2.0207    0.0000 C   0  0
   -3.2138   -1.1276    0.0000 C   0  0  2  0  0  0
   -3.7759   -0.2345    0.0000 C   0  0
   -2.6552   -2.0172    0.0000 O   0  0
    3.2379   -1.7138    0.0000 C   0  0
    2.7103   -2.6276    0.0000 O   0  0
   -3.7276   -1.4483    0.0000 O   0  0
   -4.3035   -0.5414    0.0000 O   0  0
    3.7621   -2.0207    0.0000 C   0  0
   -4.8310   -0.2345    0.0000 C   0  0
    4.2862   -1.7138    0.0000 C   0  0
   -5.3586   -0.5414    0.0000 C   0  0
   -4.8310    0.3724    0.0000 O   0  0
    4.8069   -2.0207    0.0000 C   0  0
    4.2828   -1.1069    0.0000 C   0  0
   -5.8862   -0.2345    0.0000 C   0  0
    5.3379   -1.7138    0.0000 C   0  0
    4.8069   -0.8069    0.0000 C   0  0
   -5.8862    0.3724    0.0000 O   0  0
   -6.4138   -0.5414    0.0000 O   0  0
    5.3379   -1.1069    0.0000 C   0  0
    5.8621   -0.8069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  1  0
 17 26  1  6
 18 27  1  0
 21 28  1  0
 29 22  1  1
 24 30  1  0
 24 31  1  1
 25 32  1  1
 29 33  1  0
 29 34  1  0
 30 35  1  6
 31 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 36 40  1  0
 37 41  1  0
 37 42  1  1
 38 43  1  1
 40 44  1  0
 40 45  2  0
 41 46  1  6
 42 47  1  0
 44 48  2  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  2  0
 50 54  1  0
 51 55  1  0
 53 56  1  0
 54 57  2  0
 55 58  1  0
 55 59  2  0
 56 60  2  0
 60 61  1  0
  9 10  2  0
 13 18  1  0
 21 23  1  0
 25 30  1  0
 38 41  1  0
 57 60  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08653

> <Synonyms>
Malonylawobanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonylawobanin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6cc(O)c(O)c(O)c6)[C@@H]1O

> <MMDid>
5668

> <Molecular_Formula>
C39H39O22

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
859.193854

$$$$

  SciTegic01210910582D

 36 41  0  0  0  0            999 V2000
   -0.6448    0.0828    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.6759    0.0000 C   0  0  1  0  0  0
   -0.6552    0.8310    0.0000 C   0  0
   -0.1034    0.5138    0.0000 C   0  0  1  0  0  0
   -1.2897    0.4586    0.0000 C   0  0  2  0  0  0
   -1.2897   -1.0448    0.0000 C   0  0  2  0  0  0
   -0.0793   -1.1207    0.0000 C   0  0  1  0  0  0
    0.6276   -0.9483    0.0000 C   0  0  2  0  0  0
   -1.5690   -0.3448    0.0000 N   0  0
    0.5897    0.3586    0.0000 C   0  0  1  0  0  0
   -0.1655    1.2241    0.0000 C   0  0
   -1.9448    0.0828    0.0000 C   0  0
   -1.2897    1.2103    0.0000 O   0  0
   -1.6000   -1.6931    0.0000 C   0  0
   -1.9448   -0.6759    0.0000 C   0  0
   -0.9966   -1.6931    0.0000 C   0  0
   -0.2414   -1.8517    0.0000 O   0  0
    0.9310   -0.2655    0.0000 C   0  0  2  0  0  0
    1.1966   -1.5172    0.0000 O   0  0
   -2.2172    0.0310    0.0000 C   0  0
    0.9552    0.9655    0.0000 C   0  0  2  0  0  0
    0.4862    1.5000    0.0000 C   0  0  1  0  0  0
   -1.9414    1.5862    0.0000 C   0  0
   -1.0035   -2.4517    0.0000 O   0  0
    0.3207   -2.3621    0.0000 C   0  0
    1.8069    0.1379    0.0000 C   0  0
    1.5759   -0.6414    0.0000 O   0  0
   -2.8655   -0.3448    0.0000 C   0  0
    2.2310    1.6035    0.0000 O   0  0
    1.2000    1.5035    0.0000 C   0  0  2  0  0  0
   -1.5897   -2.7759    0.0000 C   0  0
    2.8517    1.2552    0.0000 C   0  0
    1.6414    2.1138    0.0000 O   0  0
    3.4586    1.6035    0.0000 C   0  0
    2.8517    0.5448    0.0000 O   0  0
    1.3483    2.8000    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 32 34  1  0
 32 35  2  0
 33 36  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
M  END
> <Source_Id>
C08654

> <Synonyms>
Acetylbrowniine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetylbrowniine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC(=O)C)[C@@](O)([C@@H](OC)[C@H]23)C14)OC

> <MMDid>
5669

> <Molecular_Formula>
C27H43NO8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.298869

$$$$

  SciTegic01210910582D

 47 53  0  0  0  0            999 V2000
   -1.2138   -0.1069    0.0000 C   0  0  2  0  0  0
   -0.6586    0.3414    0.0000 C   0  0  1  0  0  0
   -1.2138   -0.8793    0.0000 C   0  0  1  0  0  0
   -1.2241    0.6655    0.0000 C   0  0
   -1.8759    0.2828    0.0000 C   0  0  2  0  0  0
    0.0517    0.1828    0.0000 C   0  0  1  0  0  0
   -0.7241    1.0655    0.0000 C   0  0
   -0.2000    0.8069    0.0000 O   0  0
   -1.8759   -1.2621    0.0000 C   0  0  2  0  0  0
   -0.6345   -1.3379    0.0000 C   0  0  2  0  0  0
    0.0897   -1.1621    0.0000 C   0  0  2  0  0  0
   -2.1586   -0.5414    0.0000 N   0  0
   -2.5483   -0.1069    0.0000 C   0  0
   -1.8759    1.0517    0.0000 O   0  0
    0.4000   -0.4621    0.0000 C   0  0  1  0  0  0
    0.4241    0.8034    0.0000 C   0  0  2  0  0  0
   -0.0552    1.3517    0.0000 C   0  0  1  0  0  0
   -2.1931   -1.9276    0.0000 C   0  0
   -2.5483   -0.8793    0.0000 C   0  0  1  0  0  0
   -1.5759   -1.9276    0.0000 C   0  0
   -0.8000   -2.0897    0.0000 O   0  0
   -2.8241   -0.1586    0.0000 C   0  0
   -2.5448    1.4379    0.0000 C   0  0
    1.3000   -0.0448    0.0000 C   0  0  2  0  0  0
    1.0655   -0.8448    0.0000 O   0  0
    1.7379    1.4552    0.0000 O   0  0
    0.6759    1.3552    0.0000 C   0  0  2  0  0  0
    0.1069    2.0655    0.0000 O   0  0
   -3.2138   -1.2621    0.0000 O   0  0
   -1.5828   -2.7000    0.0000 O   0  0
   -0.2276   -2.6103    0.0000 C   0  0
   -3.4897   -0.5414    0.0000 C   0  0
    1.9724   -0.4207    0.0000 O   0  0
    1.0655   -1.6138    0.0000 C   0  0
    2.3690    1.0966    0.0000 C   0  0
    1.1310    1.9759    0.0000 O   0  0
   -2.1793   -3.0345    0.0000 C   0  0
    1.7345   -2.0000    0.0000 C   0  0
    0.3931   -1.9966    0.0000 O   0  0
    2.9931    1.4552    0.0000 C   0  0
    2.3690    0.3724    0.0000 O   0  0
    0.8310    2.6828    0.0000 C   0  0
    3.6172    1.0966    0.0000 C   0  0
    2.9931    2.1793    0.0000 C   0  0
    4.2483    1.4552    0.0000 C   0  0
    3.6172    2.5414    0.0000 C   0  0
    4.2448    2.1793    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  6
  1  5  1  0
  6  2  1  6
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
 11  4  1  6
  4 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  6
  9 19  1  0
  9 20  1  1
 10 21  1  6
 12 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  1  1
 16 26  1  6
 17 27  1  0
 17 28  1  1
 19 29  1  6
 20 30  1  0
 21 31  1  0
 22 32  1  0
 24 33  1  6
 25 34  1  0
 26 35  1  0
 27 36  1  1
 30 37  1  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 35 41  2  0
 36 42  1  0
 40 43  2  0
 40 44  1  0
 43 45  1  0
 44 46  2  0
 45 47  2  0
 10 11  1  0
 11 15  1  0
 12 18  1  0
 13 19  1  0
 16 17  1  0
 24 27  1  0
 46 47  1  0
M  END
> <Source_Id>
C08655

> <Synonyms>
Aconifine
 Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aconifine

> <Canonical_Smiles>
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]5(OC(=O)C)[C@@H](O)[C@H](OC)[C@@]6(O)C[C@]4(O)[C@@H]5[C@H]6OC(=O)c7ccccc7

> <MMDid>
5670

> <Molecular_Formula>
C34H47NO12

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.309829

$$$$

  SciTegic01210910582D

 26 31  0  0  0  0            999 V2000
   -0.2138    0.0310    0.0000 C   0  0  2  0  0  0
    0.4552    0.4103    0.0000 C   0  0  1  0  0  0
   -0.2172   -0.7414    0.0000 C   0  0  1  0  0  0
   -0.2207    0.7966    0.0000 C   0  0
   -0.8724    0.4138    0.0000 C   0  0
    1.1138    0.0241    0.0000 C   0  0  2  0  0  0
    0.4621    1.1759    0.0000 C   0  0
   -0.8724   -1.1241    0.0000 C   0  0  2  0  0  0
    0.4483   -1.1276    0.0000 C   0  0
   -1.1103   -0.3586    0.0000 N   0  0
    0.4414   -0.3586    0.0000 O   0  0
   -1.5414    0.0310    0.0000 C   0  0
    1.1138   -0.7414    0.0000 C   0  0  1  0  0  0
    1.7793    0.4000    0.0000 C   0  0  1  0  0  0
    0.7207    0.6897    0.0000 C   0  0
    1.1276    1.5517    0.0000 C   0  0  1  0  0  0
   -1.2655   -1.7862    0.0000 C   0  0
   -1.5414   -0.7414    0.0000 C   0  0
   -0.6793   -1.8621    0.0000 C   0  0
   -1.7724    0.0276    0.0000 C   0  0
    1.7862    1.1621    0.0000 C   0  0
    2.4379    0.0172    0.0000 O   0  0
    1.5069    0.8931    0.0000 C   0  0
   -2.4345   -0.3586    0.0000 C   0  0
    2.4483    1.5517    0.0000 C   0  0
   -3.1000    0.0276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  8 18  1  0
  8 19  1  1
 10 20  1  0
 14 21  1  0
 14 22  1  1
 15 23  1  0
 20 24  1  0
 21 25  2  0
 24 26  1  0
  9 13  1  0
 10 17  1  0
 13 11  1  6
 12 18  1  0
 16 21  1  0
 16 23  1  6
M  END
> <Source_Id>
C08656

> <Synonyms>
Ajaconine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ajaconine

> <Canonical_Smiles>
C[C@@]12CCC[C@@]34[C@@H]1C[C@@H](OC3N(CCO)C2)[C@@]56CC[C@@H](C[C@@H]45)C(=C)[C@H]6O

> <MMDid>
5671

> <Molecular_Formula>
C22H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.246044

$$$$

  SciTegic01210910582D

 47 54  0  0  0  0            999 V2000
    0.2138    1.3310    0.0000 C   0  0  1  0  0  0
    0.2138    0.5345    0.0000 C   0  0  1  0  0  0
    0.7828    1.7862    0.0000 C   0  0  1  0  0  0
    0.2069    2.1172    0.0000 C   0  0
   -0.4655    1.7207    0.0000 C   0  0  2  0  0  0
   -0.4655    0.1448    0.0000 C   0  0  2  0  0  0
    0.8103    0.0655    0.0000 C   0  0  1  0  0  0
    1.5138    1.6172    0.0000 C   0  0  1  0  0  0
    0.7172    2.5310    0.0000 C   0  0
    1.5552    0.2483    0.0000 C   0  0  2  0  0  0
   -0.7517    0.8828    0.0000 N   0  0
   -1.1517    1.3310    0.0000 C   0  0
   -0.4655    2.5138    0.0000 O   0  0
   -0.7897   -0.5379    0.0000 C   0  0
   -1.1517    0.5379    0.0000 C   0  0
   -0.1621   -0.5379    0.0000 C   0  0
    0.6379   -0.7034    0.0000 O   0  0
    1.8655    0.9690    0.0000 C   0  0  1  0  0  0
    1.8966    2.2586    0.0000 C   0  0  2  0  0  0
    1.4000    2.8207    0.0000 C   0  0  1  0  0  0
    2.0207   -0.3862    0.0000 O   0  0
   -1.1483    2.9069    0.0000 C   0  0
   -0.1655   -1.3276    0.0000 O   0  0
    1.2241   -1.2345    0.0000 C   0  0
    2.7897    1.3931    0.0000 C   0  0
    2.5483    0.5759    0.0000 O   0  0
    3.2345    2.9276    0.0000 O   0  0
    2.1448    2.8241    0.0000 C   0  0  2  0  0  0
   -0.7759   -1.6759    0.0000 C   0  0
    3.8793    2.5586    0.0000 C   0  0
    2.6172    3.4586    0.0000 O   0  0
   -0.7793   -2.3828    0.0000 C   0  0
   -1.3862   -1.3207    0.0000 O   0  0
    2.3034    4.1793    0.0000 C   0  0
   -1.3897   -2.7276    0.0000 C   0  0
   -0.1759   -2.7345    0.0000 C   0  0
   -1.9966   -2.3724    0.0000 N   0  0
   -1.3966   -3.4276    0.0000 C   0  0
   -0.1793   -3.4379    0.0000 C   0  0
   -2.2000   -1.6931    0.0000 C   0  0
   -2.5759   -2.7690    0.0000 C   0  0
   -0.7897   -3.7897    0.0000 C   0  0
   -2.9000   -1.6828    0.0000 C   0  0
   -1.7690   -1.1310    0.0000 O   0  0
   -3.1345   -2.3448    0.0000 C   0  0  2  0  0  0
   -2.5931   -3.4724    0.0000 O   0  0
   -3.8069   -2.5483    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  6
 10  4  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
 20  9  1  6
 10 21  1  0
 13 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  1
 19 27  1  6
 20 28  1  0
 23 29  1  0
 27 30  1  0
 28 31  1  1
 29 32  1  0
 29 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
 35 37  1  0
 35 38  1  0
 36 39  2  0
 37 40  1  0
 37 41  1  0
 38 42  2  0
 40 43  1  0
 40 44  2  0
 41 45  1  0
 41 46  2  0
 45 47  1  1
  7 10  1  0
 10 18  1  0
 11 14  2  0
 12 15  1  0
 19 20  1  0
 25 28  1  0
 39 42  1  0
 43 45  1  0
M  END
> <Source_Id>
C08657

> <Synonyms>
Anhwiedelphinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anhwiedelphinine

> <Canonical_Smiles>
CO[C@H]1C[C@@]2(O)[C@H]3[C@@H](OC)[C@@H]1C[C@H]3[C@@]45[C@H](CC[C@@]6(COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O)C=NC4[C@]2(O)[C@@H](OC)[C@@H]56)OC

> <MMDid>
5672

> <Molecular_Formula>
C35H44N2O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.299598

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
   -0.4241   -0.7414    0.0000 C   0  0  1  0  0  0
    0.2207   -0.3724    0.0000 C   0  0  1  0  0  0
   -0.4310    0.0034    0.0000 C   0  0
   -0.4276   -1.4897    0.0000 C   0  0  1  0  0  0
   -1.0690   -0.3655    0.0000 C   0  0
    0.8586   -0.7517    0.0000 C   0  0  2  0  0  0
    0.2310    0.3655    0.0000 C   0  0  1  0  0  0
    1.5069   -0.3862    0.0000 C   0  0
   -1.3000   -1.1172    0.0000 N   0  0
   -1.0690   -1.8586    0.0000 C   0  0  2  0  0  0
    0.2138   -1.8621    0.0000 C   0  0  2  0  0  0
   -0.4345   -2.2310    0.0000 O   0  0
   -1.7172   -0.7414    0.0000 C   0  0  2  0  0  0
    0.8655   -1.4931    0.0000 C   0  0
    1.5035   -1.1207    0.0000 C   0  0
    0.8759    0.7310    0.0000 C   0  0  1  0  0  0
   -0.4138    0.7448    0.0000 O   0  0
    1.5103    0.3517    0.0000 C   0  0  2  0  0  0
   -1.4483   -2.5035    0.0000 C   0  0
   -2.7276   -1.1172    0.0000 C   0  0
   -1.7172   -1.4897    0.0000 C   0  0
   -1.0759   -2.6103    0.0000 C   0  0
    0.2069   -2.6103    0.0000 O   0  0
   -2.2483   -0.2103    0.0000 O   0  0
    2.1517   -0.0172    0.0000 C   0  0
    0.8724    1.4724    0.0000 O   0  0
   -0.7862    1.3897    0.0000 C   0  0
    2.8000    0.3586    0.0000 C   0  0
    1.2345    2.1172    0.0000 C   0  0
   -1.5276    1.3897    0.0000 C   0  0
   -0.4172    2.0379    0.0000 O   0  0
    1.9759    2.1172    0.0000 C   0  0
    0.8621    2.7655    0.0000 O   0  0
   -1.9000    0.7448    0.0000 C   0  0
   -1.9069    2.0379    0.0000 C   0  0
    2.3517    1.4759    0.0000 C   0  0
    2.3483    2.7621    0.0000 C   0  0
   -2.6448    0.7448    0.0000 C   0  0
    3.0931    1.4759    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  1
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  6
 18  8  1  6
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  1
 11 23  1  6
 13 24  1  6
 15 25  1  0
 16 26  1  6
 17 27  1  0
 25 28  2  0
 26 29  1  0
 27 30  1  0
 27 31  2  0
 29 32  1  0
 29 33  2  0
 30 34  2  0
 30 35  1  0
 32 36  2  0
 32 37  1  0
 34 38  1  0
 36 39  1  0
  6  8  1  6
 10 19  1  6
 11 14  1  0
 13 21  1  0
 16 18  1  0
 18 25  1  0
M  END
> <Source_Id>
C08658

> <Synonyms>
Anopterine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anopterine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1[C@@H](OC(=O)\C(=C\C)\C)[C@@H]2[C@@]34C[C@H](O)[C@]5(O)[C@@]6(C)C[C@H](O)C[C@@]25C(C3[C@H]1C(=C)C4)N(C)C6

> <MMDid>
5673

> <Molecular_Formula>
C31H43NO7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.303954

$$$$

  SciTegic01210910582D

 42 48  0  0  0  0            999 V2000
   -0.1483    0.8828    0.0000 C   0  0  2  0  0  0
   -0.1483    0.1069    0.0000 C   0  0  1  0  0  0
   -0.1552    1.6517    0.0000 C   0  0
    0.4069    1.3310    0.0000 C   0  0  1  0  0  0
   -0.8103    1.2655    0.0000 C   0  0  2  0  0  0
   -0.8103   -0.2759    0.0000 C   0  0  2  0  0  0
    0.4345   -0.3483    0.0000 C   0  0  1  0  0  0
    1.1621   -0.1724    0.0000 C   0  0  2  0  0  0
   -1.0931    0.4483    0.0000 N   0  0
    1.1207    1.1655    0.0000 C   0  0  1  0  0  0
    0.3448    2.0552    0.0000 C   0  0
   -1.4793    0.8828    0.0000 C   0  0
   -0.8103    2.0379    0.0000 O   0  0
   -1.1241   -0.9414    0.0000 C   0  0
   -1.4793    0.1103    0.0000 C   0  0
   -0.5138   -0.9414    0.0000 C   0  0
    0.2655   -1.1000    0.0000 O   0  0
    1.4621    0.5345    0.0000 C   0  0  2  0  0  0
    1.6138   -0.7897    0.0000 O   0  0
   -1.7862    0.8517    0.0000 C   0  0
    1.4931    1.7897    0.0000 C   0  0  2  0  0  0
    1.0103    2.3379    0.0000 C   0  0  1  0  0  0
   -1.4759    2.4207    0.0000 C   0  0
   -0.5172   -1.7103    0.0000 O   0  0
    0.8379   -1.6172    0.0000 C   0  0
    2.3655    0.9448    0.0000 C   0  0
    2.1276    0.1483    0.0000 O   0  0
   -2.4828    0.4483    0.0000 C   0  0
    2.8000    2.4414    0.0000 O   0  0
    1.7345    2.3414    0.0000 C   0  0  2  0  0  0
   -1.1103   -2.0483    0.0000 C   0  0
    3.4276    2.0828    0.0000 C   0  0
    2.1966    2.9621    0.0000 O   0  0
   -1.1138   -2.7379    0.0000 C   0  0
   -1.7103   -1.7035    0.0000 O   0  0
    1.8897    3.6655    0.0000 C   0  0
   -1.7138   -3.0759    0.0000 C   0  0
   -0.5276   -3.0828    0.0000 C   0  0
   -1.7207   -3.7552    0.0000 C   0  0
   -2.3034   -2.7276    0.0000 N   0  0
   -0.5310   -3.7655    0.0000 C   0  0
   -1.1241   -4.1103    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  2  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 41 42  1  0
M  END
> <Source_Id>
C08659

> <Synonyms>
Anthranoyllycoctonine
 Inuline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthranoyllycoctonine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]45[C@@H]6C[C@@H]7[C@H](C[C@@](O)([C@H]6[C@H]7OC)[C@@](O)([C@@H](OC)[C@H]24)C15)OC

> <MMDid>
5674

> <Molecular_Formula>
C32H46N2O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.325418

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
   -0.3069   -0.0724    0.0000 C   0  0  2  0  0  0
    0.3690    0.3138    0.0000 C   0  0  1  0  0  0
   -0.3103   -0.8517    0.0000 C   0  0  1  0  0  0
   -0.3138    0.7034    0.0000 C   0  0  3  0  0  0
   -0.9793    0.3172    0.0000 C   0  0
    1.0379   -0.0793    0.0000 C   0  0  2  0  0  0
    0.3759    1.0897    0.0000 C   0  0
   -0.9793   -1.2379    0.0000 C   0  0  2  0  0  0
    0.3621   -1.2414    0.0000 C   0  0
   -1.2207   -0.4690    0.0000 N   0  0
   -1.0690    0.9069    0.0000 O   0  0
   -1.6552   -0.0724    0.0000 C   0  0
    1.0379   -0.8552    0.0000 C   0  0
    1.7103    0.3000    0.0000 C   0  0  1  0  0  0
    0.6414    0.6000    0.0000 C   0  0
    1.0483    1.4690    0.0000 C   0  0  1  0  0  0
   -1.3759   -1.9138    0.0000 C   0  0
   -1.6552   -0.8517    0.0000 C   0  0
   -0.7828   -1.9931    0.0000 C   0  0
   -2.0241   -0.0414    0.0000 C   0  0
   -1.8207    0.7069    0.0000 C   0  0
    1.7172    1.0793    0.0000 C   0  0
    2.3793   -0.0828    0.0000 O   0  0
    1.4310    0.8034    0.0000 C   0  0
    2.3862    1.4690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  4
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  8 18  1  0
  8 19  1  1
 10 20  1  0
 11 21  1  0
 14 22  1  0
 14 23  1  1
 15 24  1  0
 22 25  2  0
  9 13  1  0
 10 17  1  0
 12 18  1  0
 16 22  1  0
 16 24  1  6
 20 21  1  0
M  END
> <Source_Id>
C08660

> <Synonyms>
Atisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Atisine

> <Canonical_Smiles>
C[C@@]12CCC[C@@]3([C@@H]1CC[C@@]45CC[C@@H](C[C@@H]34)C(=C)[C@H]5O)C6OCCN6C2

> <MMDid>
5675

> <Molecular_Formula>
C22H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.251129

$$$$

  SciTegic01210910582D

 49 55  0  0  0  0            999 V2000
    0.4345    1.3345    0.0000 C   0  0  2  0  0  0
    0.4345    0.5379    0.0000 C   0  0  1  0  0  0
    0.4276    2.1207    0.0000 C   0  0
    1.0035    1.7897    0.0000 C   0  0  1  0  0  0
   -0.2448    1.7241    0.0000 C   0  0  2  0  0  0
   -0.2448    0.1483    0.0000 C   0  0  2  0  0  0
    1.0310    0.0690    0.0000 C   0  0  2  0  0  0
    1.7759    0.2517    0.0000 C   0  0  2  0  0  0
   -0.5310    0.8862    0.0000 N   0  0
    1.7345    1.6207    0.0000 C   0  0  1  0  0  0
    0.9379    2.5345    0.0000 C   0  0
   -0.9310    1.3345    0.0000 C   0  0
   -0.2448    2.5172    0.0000 O   0  0
   -0.5690   -0.5345    0.0000 C   0  0
   -0.9310    0.5414    0.0000 C   0  0
    0.0586   -0.5345    0.0000 C   0  0
    0.8586   -0.7000    0.0000 O   0  0
    2.0862    0.9724    0.0000 C   0  0  2  0  0  0
    2.2414   -0.3828    0.0000 O   0  0
   -1.2483    1.3000    0.0000 C   0  0
    2.1172    2.2621    0.0000 C   0  0  2  0  0  0
    1.6207    2.8241    0.0000 C   0  0  1  0  0  0
   -0.9276    2.9103    0.0000 C   0  0
    0.0552   -1.3241    0.0000 O   0  0
    1.4448   -1.2310    0.0000 C   0  0
    3.0103    1.3966    0.0000 C   0  0
    2.7690    0.5793    0.0000 O   0  0
   -1.9586    0.8862    0.0000 C   0  0
    3.4552    2.9310    0.0000 O   0  0
    2.3655    2.8276    0.0000 C   0  0  2  0  0  0
   -0.5552   -1.6724    0.0000 C   0  0
    4.1000    2.5621    0.0000 C   0  0
    2.8379    3.4621    0.0000 O   0  0
   -0.5586   -2.3793    0.0000 C   0  0
   -1.1655   -1.3172    0.0000 O   0  0
    2.5241    4.1828    0.0000 C   0  0
   -1.1690   -2.7241    0.0000 C   0  0
    0.0448   -2.7310    0.0000 C   0  0
   -1.7759   -2.3690    0.0000 N   0  0
   -1.1759   -3.4241    0.0000 C   0  0
    0.0414   -3.4345    0.0000 C   0  0
   -2.3862   -2.7138    0.0000 C   0  0
   -0.5690   -3.7862    0.0000 C   0  0
   -2.9897   -2.3655    0.0000 C   0  0
   -2.3897   -3.4103    0.0000 O   0  0
   -3.5931   -2.7103    0.0000 C   0  0
   -4.1966   -2.3586    0.0000 C   0  0
   -4.8000   -2.7069    0.0000 N   0  0
   -4.2000   -1.6586    0.0000 O   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 42 44  1  0
 42 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 41 43  1  0
M  END
> <Source_Id>
C08661

> <Synonyms>
Avadharidine
 Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl- 1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avadharidine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)N)CC[C@H](OC)[C@@]45[C@@H]6C[C@@H]7[C@H](C[C@@](O)([C@H]6[C@H]7OC)[C@@](O)([C@H](OC)[C@H]24)C15)OC

> <MMDid>
5676

> <Molecular_Formula>
C36H51N3O10

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.357447

$$$$

  SciTegic01210910582D

 48 55  0  0  0  0            999 V2000
    0.3621    1.3035    0.0000 C   0  0  2  0  0  0
    0.3655    0.5517    0.0000 C   0  0  1  0  0  0
    0.3552    2.0552    0.0000 C   0  0
    0.9483    1.7793    0.0000 C   0  0  1  0  0  0
   -0.2897    1.6793    0.0000 C   0  0  2  0  0  0
   -0.2897    0.1655    0.0000 C   0  0  2  0  0  0
    0.9621    0.0759    0.0000 C   0  0  1  0  0  0
    1.6965    0.2517    0.0000 C   0  0  2  0  0  0
   -0.5172    0.8828    0.0000 N   0  0
    1.6862    1.6207    0.0000 C   0  0  1  0  0  0
    0.8655    2.5276    0.0000 C   0  0
   -0.9483    1.3035    0.0000 C   0  0
   -0.2931    2.4310    0.0000 O   0  0
   -0.4897   -0.5586    0.0000 C   0  0
   -0.9483    0.5483    0.0000 C   0  0
    0.0759   -0.4862    0.0000 C   0  0
    0.9586   -0.6759    0.0000 O   0  0
    2.0241    0.9414    0.0000 C   0  0  2  0  0  0
    2.2310   -0.2793    0.0000 O   0  0
   -1.2931    1.2586    0.0000 C   0  0
    2.0690    2.2759    0.0000 C   0  0
    1.5586    2.8379    0.0000 C   0  0  1  0  0  0
   -0.9483    2.8069    0.0000 C   0  0
    0.0759   -1.2379    0.0000 O   0  0
    1.6069   -1.0517    0.0000 C   0  0
    2.8586    1.3655    0.0000 C   0  0
    2.6724    0.5690    0.0000 O   0  0
   -1.9483    0.8828    0.0000 C   0  0
    3.1517    2.8862    0.0000 O   0  0
    2.3138    2.8414    0.0000 C   0  0  2  0  0  0
   -0.5724   -1.6103    0.0000 C   0  0
    2.6862    3.5000    0.0000 O   0  0
   -0.5793   -2.3690    0.0000 C   0  0
   -1.2379   -1.2345    0.0000 O   0  0
    2.3000    4.1448    0.0000 C   0  0
   -1.2414   -2.7379    0.0000 C   0  0
    0.0690   -2.7448    0.0000 C   0  0
   -1.8862   -2.3586    0.0000 N   0  0
   -1.2414   -3.4931    0.0000 C   0  0
    0.0655   -3.5000    0.0000 C   0  0
   -2.0828   -1.6276    0.0000 C   0  0
   -2.5207   -2.7690    0.0000 C   0  0
   -0.5862   -3.8793    0.0000 C   0  0
   -2.8414   -1.5931    0.0000 C   0  0
   -1.7138   -0.9655    0.0000 O   0  0
   -3.1103   -2.2966    0.0000 C   0  0  2  0  0  0
   -2.5241   -3.5207    0.0000 O   0  0
   -3.8414   -2.4897    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  6
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  2  0
 22 30  1  0
 24 31  1  0
 30 32  1  1
 31 33  1  0
 31 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
 36 38  1  0
 36 39  1  0
 37 40  2  0
 38 41  1  0
 38 42  1  0
 39 43  2  0
 41 44  1  0
 41 45  2  0
 42 46  1  0
 42 47  2  0
 46 48  1  1
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 40 43  1  0
 44 46  1  0
M  END
> <Source_Id>
C08662

> <Synonyms>
Barbinine
 Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1- pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Barbinine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7C8=O)[C@@](O)([C@@H](OC)[C@H]25)C16)OC

> <MMDid>
5677

> <Molecular_Formula>
C36H46N2O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.315248

$$$$

  SciTegic01210910582D

 45 51  0  0  0  0            999 V2000
   -1.2897   -0.1724    0.0000 C   0  0  2  0  0  0
   -0.7379    0.2690    0.0000 C   0  0  1  0  0  0
   -1.2897   -0.9414    0.0000 C   0  0  1  0  0  0
   -1.3000    0.5931    0.0000 C   0  0
   -1.9483    0.2103    0.0000 C   0  0  2  0  0  0
   -0.0310    0.1103    0.0000 C   0  0  1  0  0  0
   -0.8034    0.9897    0.0000 C   0  0
   -0.2793    0.7345    0.0000 O   0  0
   -1.9483   -1.3241    0.0000 C   0  0  2  0  0  0
   -0.7138   -1.4000    0.0000 C   0  0  2  0  0  0
    0.0069   -1.2241    0.0000 C   0  0  2  0  0  0
   -2.2310   -0.6069    0.0000 N   0  0
   -2.6207   -0.1724    0.0000 C   0  0
   -1.9483    0.9759    0.0000 O   0  0
    0.3172   -0.5276    0.0000 C   0  0  1  0  0  0
    0.3414    0.7310    0.0000 C   0  0  2  0  0  0
   -0.1379    1.2759    0.0000 C   0  0  1  0  0  0
   -2.2655   -1.9862    0.0000 C   0  0
   -2.6207   -0.9414    0.0000 C   0  0  1  0  0  0
   -1.6517   -1.9862    0.0000 C   0  0
   -0.8793   -2.1483    0.0000 O   0  0
   -2.8931   -0.2241    0.0000 C   0  0
   -2.6172    1.3621    0.0000 C   0  0
    1.2103   -0.1103    0.0000 C   0  0  2  0  0  0
    0.9759   -0.9069    0.0000 O   0  0
    1.6448    1.3793    0.0000 O   0  0
    0.5897    1.2793    0.0000 C   0  0  2  0  0  0
    0.0241    1.9862    0.0000 O   0  0
   -3.2828   -1.3241    0.0000 O   0  0
   -1.6586   -2.7552    0.0000 O   0  0
    1.8793   -0.4862    0.0000 O   0  0
    0.9759   -1.6724    0.0000 C   0  0
    2.2759    1.0207    0.0000 C   0  0
    1.0414    1.8966    0.0000 O   0  0
   -2.2517   -3.0897    0.0000 C   0  0
    1.6414   -2.0586    0.0000 C   0  0
    0.3103   -2.0552    0.0000 O   0  0
    2.8966    1.3793    0.0000 C   0  0
    2.2759    0.3000    0.0000 O   0  0
    0.7414    2.6000    0.0000 C   0  0
    3.5172    1.0207    0.0000 C   0  0
    2.8966    2.1000    0.0000 C   0  0
    4.1448    1.3793    0.0000 C   0  0
    3.5172    2.4621    0.0000 C   0  0
    4.1414    2.1000    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  6
  1  5  1  0
  6  2  1  6
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
 11  4  1  6
  4 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  6
  9 19  1  0
  9 20  1  1
 10 21  1  6
 12 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  1  1
 16 26  1  6
 17 27  1  0
 17 28  1  1
 19 29  1  6
 20 30  1  0
 24 31  1  6
 25 32  1  0
 26 33  1  0
 27 34  1  1
 30 35  1  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 33 39  2  0
 34 40  1  0
 38 41  2  0
 38 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
 10 11  1  0
 11 15  1  0
 12 18  1  0
 13 19  1  0
 16 17  1  0
 24 27  1  0
 44 45  1  0
M  END
> <Source_Id>
C08663

> <Synonyms>
Beiwutine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Beiwutine

> <Canonical_Smiles>
COC[C@]12CN(C)C3[C@@H]4[C@H](O)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@]5(O)C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7

> <MMDid>
5678

> <Molecular_Formula>
C32H43NO12

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.278529

$$$$

  SciTegic01210910582D

 48 54  0  0  0  0            999 V2000
   -1.6310   -0.3655    0.0000 C   0  0  1  0  0  0
   -1.0724    0.0793    0.0000 C   0  0  1  0  0  0
   -1.6414    0.4069    0.0000 C   0  0
   -1.6310   -1.1414    0.0000 C   0  0  1  0  0  0
   -2.3000    0.0207    0.0000 C   0  0  2  0  0  0
   -0.3586   -0.0793    0.0000 C   0  0  1  0  0  0
   -1.1379    0.8103    0.0000 C   0  0
   -0.3207   -1.4310    0.0000 C   0  0  2  0  0  0
   -2.5828   -0.8034    0.0000 N   0  0
   -2.3000   -1.5310    0.0000 C   0  0  2  0  0  0
   -1.0483   -1.6069    0.0000 C   0  0  2  0  0  0
   -2.9724   -0.3655    0.0000 C   0  0
   -2.3000    0.7966    0.0000 O   0  0
   -0.0103   -0.7241    0.0000 C   0  0  1  0  0  0
    0.0138    0.5448    0.0000 C   0  0  2  0  0  0
   -0.4655    1.0966    0.0000 C   0  0  1  0  0  0
   -2.6172   -2.2000    0.0000 C   0  0
   -3.2517   -0.4172    0.0000 C   0  0
   -2.9724   -1.1414    0.0000 C   0  0
   -1.9931   -2.2000    0.0000 C   0  0
   -1.2138   -2.3621    0.0000 O   0  0
   -2.9690    1.1862    0.0000 C   0  0
    0.8931   -0.3034    0.0000 C   0  0
    0.6586   -1.1069    0.0000 O   0  0
    1.3345    1.2034    0.0000 O   0  0
    0.2690    1.1000    0.0000 C   0  0  2  0  0  0
   -0.3034    1.8138    0.0000 O   0  0
   -3.9172   -0.8034    0.0000 C   0  0
   -2.0000   -2.9724    0.0000 O   0  0
   -0.6379   -2.8828    0.0000 C   0  0
    0.6586   -1.8828    0.0000 C   0  0
    1.9724    0.8414    0.0000 C   0  0
    0.7241    1.7241    0.0000 O   0  0
   -2.6034   -3.3103    0.0000 C   0  0
    1.3310   -2.2724    0.0000 C   0  0
   -0.0172   -2.2690    0.0000 O   0  0
    2.5966    1.2034    0.0000 C   0  0
    1.9724    0.1103    0.0000 O   0  0
    0.4241    2.4345    0.0000 C   0  0
    2.5966    1.9276    0.0000 C   0  0
    3.2241    0.8414    0.0000 C   0  0
    3.2241    2.2931    0.0000 C   0  0
    3.8586    1.2034    0.0000 C   0  0
    3.8552    1.9276    0.0000 C   0  0
    3.2241    3.0172    0.0000 O   0  0
    4.4793    2.2931    0.0000 O   0  0
    3.8483    3.3759    0.0000 C   0  0
    5.1034    1.9276    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  6
  1  5  1  0
  6  2  1  6
  2  7  1  6
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  1
 11 21  1  6
 13 22  1  0
 14 23  1  0
 14 24  1  1
 15 25  1  6
 16 26  1  0
 16 27  1  1
 18 28  1  0
 20 29  1  0
 21 30  1  0
 24 31  1  0
 25 32  1  0
 26 33  1  1
 29 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 32 38  2  0
 33 39  1  0
 37 40  1  0
 37 41  2  0
 40 42  2  0
 41 43  1  0
 42 44  1  0
 42 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
  8 11  1  0
  8 14  1  0
 10 17  1  6
 12 19  1  0
 15 16  1  0
 23 26  1  0
 43 44  2  0
M  END
> <Source_Id>
C08664

> <Synonyms>
Bikhaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bikhaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccc(OC)c(OC)c7)[C@@H]([C@H](OC)[C@H]23)C14)OC

> <MMDid>
5679

> <Molecular_Formula>
C36H51NO11

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.346214

$$$$

  SciTegic01210910582D

 33 38  0  0  0  0            999 V2000
   -0.3655    0.1793    0.0000 C   0  0  2  0  0  0
   -0.3655   -0.5621    0.0000 C   0  0  1  0  0  0
   -0.3759    0.9241    0.0000 C   0  0
    0.1759    0.6138    0.0000 C   0  0  1  0  0  0
   -1.0000    0.5552    0.0000 C   0  0  2  0  0  0
   -1.0000   -0.9345    0.0000 C   0  0  2  0  0  0
    0.1966   -1.0069    0.0000 C   0  0  1  0  0  0
    0.8966   -0.8379    0.0000 C   0  0  2  0  0  0
   -1.2759   -0.2379    0.0000 N   0  0
    0.8621    0.4586    0.0000 C   0  0  1  0  0  0
    0.1103    1.3138    0.0000 C   0  0
   -1.6517    0.1793    0.0000 C   0  0
   -1.0000    1.3000    0.0000 O   0  0
   -1.3103   -1.5793    0.0000 C   0  0
   -1.6517   -0.5621    0.0000 C   0  0
   -0.7138   -1.5793    0.0000 C   0  0
    0.0379   -1.7345    0.0000 O   0  0
    1.1966   -0.1621    0.0000 C   0  0  2  0  0  0
    1.4586   -1.4000    0.0000 O   0  0
   -1.9207    0.1345    0.0000 C   0  0
    1.2207    1.0586    0.0000 C   0  0  2  0  0  0
    0.7586    1.5862    0.0000 C   0  0  1  0  0  0
   -1.6483    1.6724    0.0000 C   0  0
   -0.7207   -2.3241    0.0000 O   0  0
    0.5897   -2.2379    0.0000 C   0  0
    2.0655    0.2414    0.0000 C   0  0
    1.8345   -0.5345    0.0000 O   0  0
   -2.5621   -0.2379    0.0000 C   0  0
    2.4862    1.6897    0.0000 O   0  0
    1.4621    1.5897    0.0000 C   0  0  2  0  0  0
   -1.2966   -2.6483    0.0000 C   0  0
    1.9000    2.1897    0.0000 O   0  0
    1.6103    2.8793    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 30 32  1  1
 32 33  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
M  END
> <Source_Id>
C08665

> <Synonyms>
Browniine
 Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Browniine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14

> <MMDid>
5680

> <Molecular_Formula>
C25H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.288304

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
   -0.3310   -0.0931    0.0000 C   0  0  2  0  0  0
   -0.3310   -0.8310    0.0000 C   0  0  1  0  0  0
   -0.3414    0.6379    0.0000 C   0  0
    0.2000    0.3310    0.0000 C   0  0  1  0  0  0
   -0.9586    0.2759    0.0000 C   0  0  2  0  0  0
   -0.9586   -1.1931    0.0000 C   0  0  2  0  0  0
    0.2207   -1.2621    0.0000 C   0  0
    0.9103   -1.0966    0.0000 C   0  0  2  0  0  0
   -1.2310   -0.5069    0.0000 N   0  0
    0.8724    0.1793    0.0000 C   0  0  1  0  0  0
    0.1345    1.0207    0.0000 C   0  0
   -1.6035   -0.0931    0.0000 C   0  0
   -0.9586    1.0069    0.0000 O   0  0
   -1.2655   -1.8276    0.0000 C   0  0
   -1.6035   -0.8310    0.0000 C   0  0
   -0.6759   -1.8276    0.0000 C   0  0
    1.2069   -0.4345    0.0000 C   0  0  2  0  0  0
   -1.8621   -0.1414    0.0000 C   0  0
    1.2310    0.7724    0.0000 C   0  0  2  0  0  0
    0.7759    1.2966    0.0000 C   0  0  1  0  0  0
   -1.6000    1.3793    0.0000 C   0  0
   -0.6828   -2.5655    0.0000 O   0  0
    2.0621   -0.0310    0.0000 C   0  0
    1.8379   -0.7966    0.0000 O   0  0
   -2.5000   -0.5069    0.0000 C   0  0
    2.4793    1.3897    0.0000 O   0  0
    1.4655    1.3000    0.0000 C   0  0  2  0  0  0
    1.9000    1.8862    0.0000 O   0  0
    1.6138    2.5621    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  8 17  1  0
  9 18  1  0
 10 19  1  0
 20 11  1  6
 13 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  1
 18 25  1  0
 19 26  1  6
 20 27  1  0
 27 28  1  1
 28 29  1  0
  7  8  1  0
  9 14  1  0
 10 17  1  0
 12 15  1  0
 19 20  1  0
 23 27  1  0
M  END
> <Source_Id>
C08666

> <Synonyms>
Cammaconine
 Columbiananine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cammaconine

> <Canonical_Smiles>
CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14

> <MMDid>
5681

> <Molecular_Formula>
C23H37NO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.267174

$$$$

  SciTegic01210910582D

 26 31  0  0  0  0            999 V2000
   -0.3345    0.0966    0.0000 C   0  0  1  0  0  0
   -0.3448    0.8207    0.0000 C   0  0
   -0.3345   -0.6345    0.0000 C   0  0  2  0  0  0
    0.1862    0.5172    0.0000 C   0  0  1  0  0  0
   -0.9586    0.4586    0.0000 C   0  0  2  0  0  0
    0.8931   -0.9000    0.0000 C   0  0  2  0  0  0
   -1.2276   -0.3138    0.0000 N   0  0
    0.2103   -1.0655    0.0000 C   0  0
   -0.9586   -0.9931    0.0000 C   0  0  2  0  0  0
    0.8552    0.3655    0.0000 C   0  0  1  0  0  0
    0.1241    1.2000    0.0000 C   0  0
   -1.5966    0.0966    0.0000 C   0  0
   -0.9586    1.1862    0.0000 O   0  0
    1.1828   -0.2379    0.0000 C   0  0  2  0  0  0
    1.4414   -1.4517    0.0000 O   0  0
   -1.2621   -1.6207    0.0000 C   0  0
   -1.8552    0.0448    0.0000 C   0  0
   -1.5966   -0.6345    0.0000 C   0  0
   -0.6759   -1.6207    0.0000 C   0  0
    1.2069    0.9483    0.0000 C   0  0  2  0  0  0
    0.7586    1.4690    0.0000 C   0  0  1  0  0  0
    2.0310    0.1552    0.0000 C   0  0
    1.8103   -0.6000    0.0000 O   0  0
   -2.4828   -0.3138    0.0000 C   0  0
    2.4448    1.5655    0.0000 O   0  0
    1.4448    1.4724    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  2  7  1  0
  3  8  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  1
 10 20  1  0
 21 11  1  6
 14 22  1  0
 14 23  1  1
 17 24  1  0
 20 25  1  6
 21 26  1  0
  6  8  1  0
  9 16  1  6
 10 14  1  0
 12 18  1  0
 20 21  1  0
 22 26  1  0
M  END
> <Source_Id>
C08667

> <Synonyms>
Cardiopetalidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cardiopetalidine

> <Canonical_Smiles>
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)[C@@](O)(C[C@H]23)C14

> <MMDid>
5682

> <Molecular_Formula>
C21H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.240959

$$$$

  SciTegic01210910582D

 50 56  0  0  0  0            999 V2000
    0.5414    1.3793    0.0000 C   0  0  2  0  0  0
    0.5414    0.5828    0.0000 C   0  0  1  0  0  0
    0.5345    2.1655    0.0000 C   0  0
    1.1103    1.8345    0.0000 C   0  0  1  0  0  0
   -0.1379    1.7690    0.0000 C   0  0  2  0  0  0
   -0.1379    0.1931    0.0000 C   0  0  2  0  0  0
    1.1379    0.1138    0.0000 C   0  0  1  0  0  0
    1.8828    0.2966    0.0000 C   0  0  2  0  0  0
   -0.4241    0.9310    0.0000 N   0  0
    1.8414    1.6655    0.0000 C   0  0  1  0  0  0
    1.0448    2.5793    0.0000 C   0  0
   -0.8241    1.3793    0.0000 C   0  0
   -0.1379    2.5621    0.0000 O   0  0
   -0.4621   -0.4897    0.0000 C   0  0
   -0.8241    0.5862    0.0000 C   0  0
    0.1655   -0.4897    0.0000 C   0  0
    0.9655   -0.6552    0.0000 O   0  0
    2.1931    1.0172    0.0000 C   0  0  2  0  0  0
    2.3483   -0.3379    0.0000 O   0  0
   -1.1379    1.3448    0.0000 C   0  0
    2.2241    2.3069    0.0000 C   0  0  2  0  0  0
    1.7276    2.8690    0.0000 C   0  0  1  0  0  0
   -0.8207    2.9552    0.0000 C   0  0
    0.1621   -1.2793    0.0000 O   0  0
    1.5517   -1.1862    0.0000 C   0  0
    3.1172    1.4414    0.0000 C   0  0
    2.8759    0.6241    0.0000 O   0  0
   -1.8517    0.9345    0.0000 C   0  0
    3.5621    2.9759    0.0000 O   0  0
    2.4724    2.8724    0.0000 C   0  0  2  0  0  0
   -0.4483   -1.6276    0.0000 C   0  0
    4.2069    2.6069    0.0000 C   0  0
    2.9448    3.5069    0.0000 O   0  0
   -0.4517   -2.3345    0.0000 C   0  0
   -1.0586   -1.2724    0.0000 O   0  0
    2.6310    4.2276    0.0000 C   0  0
   -1.0621   -2.6793    0.0000 C   0  0
    0.1517   -2.6862    0.0000 C   0  0
   -1.6690   -2.3241    0.0000 N   0  0
   -1.0690   -3.3793    0.0000 C   0  0
    0.1483   -3.3897    0.0000 C   0  0
   -2.2759   -2.6655    0.0000 C   0  0
   -0.4621   -3.7414    0.0000 C   0  0
   -2.8793   -2.3172    0.0000 C   0  0
   -2.2793   -3.3621    0.0000 O   0  0
   -3.4862   -2.6621    0.0000 C   0  0
   -4.0897   -2.3138    0.0000 C   0  0
   -4.6931   -2.6586    0.0000 O   0  0
   -4.0931   -1.6138    0.0000 O   0  0
   -5.2966   -2.3103    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 42 44  1  0
 42 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 48 50  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 41 43  1  0
M  END
> <Source_Id>
C08668

> <Synonyms>
Cashmiradelphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cashmiradelphine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]45[C@@H]6C[C@@H]7[C@H](C[C@@](O)([C@H]6[C@H]7OC)[C@@](O)([C@@H](OC)[C@H]24)C15)OC

> <MMDid>
5683

> <Molecular_Formula>
C37H52N2O11

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.357113

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -1.6035   -0.5793    0.0000 C   0  0  1  0  0  0
   -1.6069   -1.4103    0.0000 C   0  0  2  0  0  0
   -0.8828   -0.1690    0.0000 C   0  0  2  0  0  0
   -2.3207   -0.1690    0.0000 C   0  0
   -1.6103    0.2483    0.0000 C   0  0
   -2.3207   -1.8241    0.0000 C   0  0
   -0.8897   -1.8276    0.0000 C   0  0
   -0.1724   -0.5862    0.0000 C   0  0  1  0  0  0
   -0.8759    0.6552    0.0000 C   0  0
   -3.0379   -0.5793    0.0000 C   0  0
   -3.0379   -1.4103    0.0000 C   0  0  2  0  0  0
   -2.7414   -2.5414    0.0000 C   0  0
   -2.1069   -2.6241    0.0000 C   0  0
   -0.1759   -1.4138    0.0000 C   0  0  1  0  0  0
    0.5483   -0.1828    0.0000 C   0  0  2  0  0  0
   -0.1586    1.0655    0.0000 C   0  0
   -3.7586   -1.8207    0.0000 O   0  0
    0.5379   -1.8241    0.0000 O   0  0
    0.5552    0.6448    0.0000 C   0  0
    1.2621   -0.5931    0.0000 C   0  0
    1.2759    1.0552    0.0000 C   0  0
    1.2793    1.8793    0.0000 C   0  0
    1.9966    2.2897    0.0000 O   0  0
    0.5586    2.2897    0.0000 O   0  0
    2.7138    1.8828    0.0000 C   0  0
    3.4241    2.2966    0.0000 C   0  0
    4.1414    1.8862    0.0000 N   0  0
    4.8586    2.3000    0.0000 C   0  0
    4.1414    1.0621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  8  3  1  6
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  1
 14 18  1  1
 15 19  1  0
 15 20  1  6
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  8 14  1  0
 10 11  1  0
 16 19  1  0
M  END
> <Source_Id>
C08669

> <Synonyms>
Cassaidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cassaidine

> <Canonical_Smiles>
C[C@@H]1[C@@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC/C/1=C\C(=O)OCCN(C)C

> <MMDid>
5684

> <Molecular_Formula>
C24H41NO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.303559

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -1.6035   -0.5793    0.0000 C   0  0  1  0  0  0
   -1.6069   -1.4103    0.0000 C   0  0  2  0  0  0
   -0.8828   -0.1690    0.0000 C   0  0  2  0  0  0
   -2.3207   -0.1690    0.0000 C   0  0
   -1.6103    0.2483    0.0000 C   0  0
   -2.3207   -1.8241    0.0000 C   0  0
   -0.8897   -1.8276    0.0000 C   0  0
   -0.1724   -0.5862    0.0000 C   0  0  1  0  0  0
   -0.8759    0.6552    0.0000 C   0  0
   -3.0379   -0.5793    0.0000 C   0  0
   -3.0379   -1.4103    0.0000 C   0  0  2  0  0  0
   -2.7414   -2.5414    0.0000 C   0  0
   -2.1069   -2.6241    0.0000 C   0  0
   -0.1759   -1.4138    0.0000 C   0  0
    0.5483   -0.1828    0.0000 C   0  0  2  0  0  0
   -0.1586    1.0655    0.0000 C   0  0
   -3.7586   -1.8207    0.0000 O   0  0
    0.5379   -1.8241    0.0000 O   0  0
    0.5552    0.6448    0.0000 C   0  0
    1.2621   -0.5931    0.0000 C   0  0
    1.2759    1.0552    0.0000 C   0  0
    1.2793    1.8793    0.0000 C   0  0
    1.9966    2.2897    0.0000 O   0  0
    0.5586    2.2897    0.0000 O   0  0
    2.7138    1.8828    0.0000 C   0  0
    3.4241    2.2966    0.0000 C   0  0
    4.1414    1.8862    0.0000 N   0  0
    4.8586    2.3000    0.0000 C   0  0
    4.1414    1.0621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  1
 14 18  2  0
 15 19  1  0
 15 20  1  6
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  8 14  1  6
 10 11  1  0
 16 19  1  0
M  END
> <Source_Id>
C08670

> <Synonyms>
Cassaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cassaine

> <Canonical_Smiles>
C[C@@H]1[C@H]2[C@H](CC/C/1=C\C(=O)OCCN(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC2=O

> <MMDid>
5685

> <Molecular_Formula>
C24H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.287909

$$$$

  SciTegic01210910582D

 32 37  0  0  0  0            999 V2000
   -0.6586   -0.0483    0.0000 C   0  0  1  0  0  0
   -0.1241    0.3828    0.0000 C   0  0  1  0  0  0
   -0.6690    0.6931    0.0000 C   0  0
   -0.6586   -0.7931    0.0000 C   0  0  1  0  0  0
   -1.3000    0.3241    0.0000 C   0  0  2  0  0  0
    0.5655    0.2276    0.0000 C   0  0  1  0  0  0
   -0.1862    1.0828    0.0000 C   0  0
    0.6000   -1.0690    0.0000 C   0  0  2  0  0  0
   -1.5690   -0.4690    0.0000 N   0  0
   -1.3000   -1.1655    0.0000 C   0  0  2  0  0  0
   -0.1000   -1.2345    0.0000 C   0  0
   -1.9483   -0.0483    0.0000 C   0  0
   -1.3000    1.0690    0.0000 O   0  0
    0.9034   -0.3931    0.0000 C   0  0  1  0  0  0
    0.9276    0.8276    0.0000 C   0  0  2  0  0  0
    0.4586    1.3552    0.0000 C   0  0  1  0  0  0
   -1.6035   -1.8103    0.0000 C   0  0
   -2.2172   -0.0966    0.0000 C   0  0
   -1.9483   -0.7931    0.0000 C   0  0
   -1.0069   -1.8103    0.0000 C   0  0
    1.7655    0.0138    0.0000 C   0  0
    1.5414   -0.7621    0.0000 O   0  0
    2.1931    1.4586    0.0000 O   0  0
    1.1621    1.3586    0.0000 C   0  0  2  0  0  0
   -2.8552   -0.4690    0.0000 C   0  0
   -1.0138   -2.5552    0.0000 O   0  0
    2.8034    1.1138    0.0000 C   0  0
    1.6069    1.9621    0.0000 O   0  0
   -1.5897   -2.8793    0.0000 C   0  0
    3.4034    1.4586    0.0000 C   0  0
    2.8034    0.4138    0.0000 O   0  0
    1.3138    2.6483    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  6  2  1  6
  2  7  1  6
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
 16  7  1  6
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  1
 14 21  1  0
 14 22  1  1
 15 23  1  6
 16 24  1  0
 18 25  1  0
 20 26  1  0
 23 27  1  0
 24 28  1  1
 26 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
  8 11  1  0
  8 14  1  0
 10 17  1  6
 12 19  1  0
 15 16  1  0
 21 24  1  0
M  END
> <Source_Id>
C08671

> <Synonyms>
Condelphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Condelphine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@](O)([C@@H](C[C@H]23)C14)[C@H]5[C@H]6OC(=O)C)OC

> <MMDid>
5686

> <Molecular_Formula>
C25H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.277739

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
   -0.3897    0.0379    0.0000 C   0  0  2  0  0  0
    0.2793    0.4138    0.0000 C   0  0  1  0  0  0
   -0.3931   -0.7310    0.0000 C   0  0  1  0  0  0
   -0.4000    0.8034    0.0000 C   0  0  1  0  0  0
   -1.0517    0.4207    0.0000 C   0  0
    0.9345    0.0276    0.0000 C   0  0  1  0  0  0
    0.2862    1.1793    0.0000 C   0  0
   -1.0517   -1.1103    0.0000 C   0  0  2  0  0  0
    0.2724   -1.1138    0.0000 C   0  0
   -1.2897   -0.3483    0.0000 N   0  0
   -1.1379    1.0035    0.0000 O   0  0
   -1.7172    0.0379    0.0000 C   0  0
    1.5931    0.4034    0.0000 C   0  0
    1.5897   -0.3552    0.0000 C   0  0
    0.9414   -0.7345    0.0000 C   0  0
    0.9483    1.5448    0.0000 C   0  0
   -1.4448   -1.7759    0.0000 C   0  0
   -1.7172   -0.7276    0.0000 C   0  0
   -0.8586   -1.8552    0.0000 C   0  0
   -2.0862    0.0655    0.0000 C   0  0
   -1.8862    0.8069    0.0000 C   0  0
    1.6035    1.1621    0.0000 C   0  0  2  0  0  0
    2.2621    0.7793    0.0000 C   0  0  1  0  0  0
    1.7897   -1.0897    0.0000 O   0  0
    2.9241    1.1690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  6
  8 18  1  0
  8 19  1  1
 10 20  1  0
 11 21  1  0
 22 13  1  6
 14 23  1  0
 14 24  2  0
 23 25  1  1
  9 15  1  0
 10 17  1  0
 12 18  1  0
 16 22  1  0
 20 21  1  0
 22 23  1  0
M  END
> <Source_Id>
C08672

> <Synonyms>
Cuauchichicine
 Veatchine,15-deoxy-16,17-dihydro-15-oxo-, (16-beta,20S)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cuauchichicine

> <Canonical_Smiles>
C[C@@H]1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@@]5(C)CCC[C@@]34[C@@H]6OCCN6C5)(C2)C1=O

> <MMDid>
5687

> <Molecular_Formula>
C22H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.251129

$$$$

  SciTegic01210910582D

 48 55  0  0  0  0            999 V2000
    0.3690    1.3379    0.0000 C   0  0  2  0  0  0
    0.3690    0.5414    0.0000 C   0  0  1  0  0  0
    0.3621    2.1241    0.0000 C   0  0
    0.9379    1.7931    0.0000 C   0  0  1  0  0  0
   -0.3103    1.7276    0.0000 C   0  0  2  0  0  0
   -0.3103    0.1517    0.0000 C   0  0  2  0  0  0
    0.9655    0.0724    0.0000 C   0  0  1  0  0  0
    1.7103    0.2552    0.0000 C   0  0  2  0  0  0
   -0.5966    0.8897    0.0000 N   0  0
    1.6690    1.6241    0.0000 C   0  0  1  0  0  0
    0.8724    2.5379    0.0000 C   0  0
   -0.9966    1.3379    0.0000 C   0  0
   -0.3103    2.5207    0.0000 O   0  0
   -0.6345   -0.5310    0.0000 C   0  0
   -0.9966    0.5448    0.0000 C   0  0
   -0.0069   -0.5310    0.0000 C   0  0
    0.7931   -0.6966    0.0000 O   0  0
    2.0207    0.9759    0.0000 C   0  0  2  0  0  0
    2.1759   -0.3793    0.0000 O   0  0
   -1.3103    1.3035    0.0000 C   0  0
    2.0517    2.2655    0.0000 C   0  0  2  0  0  0
    1.5552    2.8276    0.0000 C   0  0  1  0  0  0
   -0.9931    2.9138    0.0000 C   0  0
   -0.0103   -1.3207    0.0000 O   0  0
    1.3793   -1.2276    0.0000 C   0  0
    2.9448    1.4000    0.0000 C   0  0
    2.7034    0.5828    0.0000 O   0  0
   -2.0241    0.8931    0.0000 C   0  0
    3.3897    2.9345    0.0000 O   0  0
    2.3000    2.8310    0.0000 C   0  0  2  0  0  0
   -0.6207   -1.6690    0.0000 C   0  0
    2.7724    3.4655    0.0000 O   0  0
   -0.6241   -2.3759    0.0000 C   0  0
   -1.2310   -1.3138    0.0000 O   0  0
    2.4586    4.1862    0.0000 C   0  0
   -1.2345   -2.7207    0.0000 C   0  0
   -0.0207   -2.7276    0.0000 C   0  0
   -1.8414   -2.3655    0.0000 N   0  0
   -1.2414   -3.4207    0.0000 C   0  0
   -0.0241   -3.4310    0.0000 C   0  0
   -2.0448   -1.6862    0.0000 C   0  0
   -2.4207   -2.7621    0.0000 C   0  0
   -0.6345   -3.7828    0.0000 C   0  0
   -2.7448   -1.6759    0.0000 C   0  0
   -1.6138   -1.1241    0.0000 O   0  0
   -2.9793   -2.3379    0.0000 C   0  0  2  0  0  0
   -2.4379   -3.4655    0.0000 O   0  0
   -3.6517   -2.5414    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 30 32  1  1
 31 33  1  0
 31 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
 36 38  1  0
 36 39  1  0
 37 40  2  0
 38 41  1  0
 38 42  1  0
 39 43  2  0
 41 44  1  0
 41 45  2  0
 42 46  1  0
 42 47  2  0
 46 48  1  1
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 40 43  1  0
 44 46  1  0
M  END
> <Source_Id>
C08673

> <Synonyms>
14-Deacetylnudicauline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14-Deacetylnudicauline

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8O)[C@@](O)([C@@H](OC)[C@H]25)C16)OC

> <MMDid>
5688

> <Molecular_Formula>
C36H48N2O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.330898

$$$$

  SciTegic01210910582D

 51 57  0  0  0  0            999 V2000
    0.6000    1.4172    0.0000 C   0  0  2  0  0  0
    0.6000    0.6172    0.0000 C   0  0  1  0  0  0
    0.5931    2.2103    0.0000 C   0  0
    1.1724    1.8793    0.0000 C   0  0  1  0  0  0
   -0.0828    1.8138    0.0000 C   0  0  2  0  0  0
   -0.0828    0.2276    0.0000 C   0  0  2  0  0  0
    1.2000    0.1483    0.0000 C   0  0  1  0  0  0
    1.9483    0.3310    0.0000 C   0  0  2  0  0  0
   -0.3690    0.9690    0.0000 N   0  0
    1.9069    1.7103    0.0000 C   0  0  1  0  0  0
    1.1069    2.6276    0.0000 C   0  0
   -0.7690    1.4172    0.0000 C   0  0
   -0.0828    2.6103    0.0000 O   0  0
   -0.4069   -0.4586    0.0000 C   0  0
   -0.7690    0.6207    0.0000 C   0  0
    0.2241   -0.4586    0.0000 C   0  0
    1.0276   -0.6241    0.0000 O   0  0
    2.2586    1.0552    0.0000 C   0  0  2  0  0  0
    2.4207   -0.3069    0.0000 O   0  0
   -1.0897    1.3828    0.0000 C   0  0
    2.2897    2.3517    0.0000 C   0  0  2  0  0  0
    1.7931    2.9172    0.0000 C   0  0  1  0  0  0
   -0.7655    3.0035    0.0000 C   0  0
    0.2207   -1.2517    0.0000 O   0  0
    1.6172   -1.1586    0.0000 C   0  0
    3.1897    1.4793    0.0000 C   0  0
    2.9483    0.6586    0.0000 O   0  0
   -1.8069    0.9690    0.0000 C   0  0
    3.6379    3.0241    0.0000 O   0  0
    2.5448    2.9207    0.0000 C   0  0  2  0  0  0
   -0.3931   -1.6000    0.0000 C   0  0
    4.2862    2.6552    0.0000 C   0  0
    3.0172    3.5586    0.0000 O   0  0
   -0.3966   -2.3138    0.0000 C   0  0
   -1.0069   -1.2448    0.0000 O   0  0
    2.7034    4.2828    0.0000 C   0  0
   -1.0138   -2.6621    0.0000 C   0  0
    0.2103   -2.6690    0.0000 C   0  0
   -1.6207   -2.3034    0.0000 N   0  0
   -1.0207   -3.3621    0.0000 C   0  0
    0.2069   -3.3724    0.0000 C   0  0
   -2.2310   -2.6517    0.0000 C   0  0
   -0.4069   -3.7276    0.0000 C   0  0
   -2.8379   -2.2966    0.0000 C   0  0  3  0  0  0
   -2.2345   -3.3448    0.0000 O   0  0
   -3.4483   -2.6448    0.0000 C   0  0
   -2.8448   -1.5931    0.0000 C   0  0
   -4.0517   -2.2931    0.0000 C   0  0
   -4.6586   -2.6414    0.0000 O   0  0
   -4.0552   -1.5862    0.0000 O   0  0
   -5.2690   -2.2862    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 42 44  1  0
 42 45  2  0
 44 46  1  0
 44 47  1  4
 46 48  1  0
 48 49  1  0
 48 50  2  0
 49 51  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 41 43  1  0
M  END
> <Source_Id>
C08674

> <Synonyms>
Delavaine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delavaine A

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)C(C)CC(=O)OC)CC[C@H](OC)[C@@]45[C@@H]6C[C@@H]7[C@H](C[C@@](O)([C@H]6[C@H]7OC)[C@@](O)([C@@H](OC)[C@H]24)C15)OC

> <MMDid>
5689

> <Molecular_Formula>
C38H54N2O11

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.372763

$$$$

  SciTegic01210910582D

 34 40  0  0  0  0            999 V2000
   -0.5000    0.0966    0.0000 C   0  0  1  0  0  0
   -0.5103    0.8414    0.0000 C   0  0
   -0.5000   -0.6552    0.0000 C   0  0  1  0  0  0
    0.0379    0.5276    0.0000 C   0  0  1  0  0  0
   -1.1483    0.4724    0.0000 C   0  0  2  0  0  0
    0.7586   -0.9310    0.0000 C   0  0  2  0  0  0
   -1.4207   -0.3241    0.0000 N   0  0
   -1.1483   -1.0241    0.0000 C   0  0  2  0  0  0
    0.0621   -1.1000    0.0000 C   0  0  1  0  0  0
    0.7276    0.3759    0.0000 C   0  0  1  0  0  0
   -0.0276    1.2310    0.0000 C   0  0
   -1.8000    0.0966    0.0000 C   0  0
   -1.1483    1.2172    0.0000 O   0  0
    1.0655   -0.2483    0.0000 C   0  0  2  0  0  0
    1.3103   -1.4310    0.0000 O   0  0
   -1.4517   -1.6759    0.0000 C   0  0
   -2.0690    0.0448    0.0000 C   0  0
   -1.8000   -0.6552    0.0000 C   0  0
   -0.8552   -1.6759    0.0000 C   0  0
   -0.1000   -1.8276    0.0000 O   0  0
    1.0897    0.9759    0.0000 C   0  0  2  0  0  0
    0.6207    1.5069    0.0000 C   0  0  1  0  0  0
   -1.7966    1.5931    0.0000 C   0  0
    1.9345    0.1552    0.0000 C   0  0
    1.8069   -0.3276    0.0000 O   0  0
    1.9621   -1.0586    0.0000 C   0  0
   -2.7103   -0.3241    0.0000 C   0  0
   -0.8621   -2.4241    0.0000 O   0  0
    2.3621    1.6103    0.0000 O   0  0
    1.3276    1.5103    0.0000 C   0  0  2  0  0  0
   -1.4414   -2.7483    0.0000 C   0  0
    2.9724    1.2621    0.0000 C   0  0
    1.7724    2.1172    0.0000 O   0  0
    1.4793    2.8034    0.0000 C   0  0
  1  2  1  6
  3  1  1  6
  1  4  1  0
  1  5  1  0
  6  2  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 10 21  1  0
 22 11  1  6
 13 23  1  0
 14 24  1  0
 14 25  1  1
 15 26  1  0
 17 27  1  0
 19 28  1  0
 21 29  1  6
 22 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  1
 33 34  1  0
  6  9  1  0
  8 16  1  6
 10 14  1  0
 12 18  1  0
 21 22  1  0
 24 30  1  0
 25 26  1  0
M  END
> <Source_Id>
C08675

> <Synonyms>
Delcorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delcorine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]7(OCO[C@]7([C@@H](O)[C@H]23)C14)[C@H]5[C@H]6OC)OC

> <MMDid>
5690

> <Molecular_Formula>
C26H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.288304

$$$$

  SciTegic01210910582D

 32 37  0  0  0  0            999 V2000
   -0.4138    0.2345    0.0000 C   0  0  2  0  0  0
   -0.4138   -0.5103    0.0000 C   0  0  1  0  0  0
   -0.4207    0.9724    0.0000 C   0  0
    0.1207    0.6621    0.0000 C   0  0  1  0  0  0
   -1.0483    0.6069    0.0000 C   0  0  2  0  0  0
   -1.0483   -0.8759    0.0000 C   0  0  2  0  0  0
    0.1448   -0.9483    0.0000 C   0  0  1  0  0  0
    0.8414   -0.7828    0.0000 C   0  0  2  0  0  0
   -1.3241   -0.1862    0.0000 N   0  0
    0.8069    0.5069    0.0000 C   0  0  1  0  0  0
    0.0586    1.3586    0.0000 C   0  0
   -1.6965    0.2345    0.0000 C   0  0
   -1.0483    1.3448    0.0000 O   0  0
   -1.3517   -1.5172    0.0000 C   0  0
   -1.6965   -0.5103    0.0000 C   0  0
   -0.7586   -1.5172    0.0000 C   0  0
   -0.0138   -1.6724    0.0000 O   0  0
    1.1379   -0.1103    0.0000 C   0  0  2  0  0  0
    1.4000   -1.3448    0.0000 O   0  0
   -1.9655    0.1862    0.0000 C   0  0
    1.1621    1.1069    0.0000 C   0  0  2  0  0  0
    0.7034    1.6345    0.0000 C   0  0  1  0  0  0
   -0.7655   -2.2621    0.0000 O   0  0
    0.5345   -2.1724    0.0000 C   0  0
    2.0035    0.2966    0.0000 C   0  0
    1.7759   -0.4759    0.0000 O   0  0
   -2.6000   -0.1862    0.0000 C   0  0
    2.4241    1.7345    0.0000 O   0  0
    1.4034    1.6379    0.0000 C   0  0  2  0  0  0
   -1.3448   -2.5828    0.0000 C   0  0
    1.8414    2.2345    0.0000 O   0  0
    1.5483    2.9138    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  1
 20 27  1  0
 21 28  1  6
 22 29  1  0
 23 30  1  0
 29 31  1  1
 31 32  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 25 29  1  0
M  END
> <Source_Id>
C08676

> <Synonyms>
Delcosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delcosine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14

> <MMDid>
5691

> <Molecular_Formula>
C24H39NO7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.272654

$$$$

  SciTegic01210910582D

 43 49  0  0  0  0            999 V2000
   -1.3207   -0.1379    0.0000 C   0  0  1  0  0  0
   -1.3207   -0.9069    0.0000 C   0  0  2  0  0  0
   -0.7690    0.3034    0.0000 C   0  0  1  0  0  0
   -1.3310    0.6276    0.0000 C   0  0
   -1.9793    0.2448    0.0000 C   0  0  2  0  0  0
   -0.7448   -1.3655    0.0000 C   0  0  2  0  0  0
   -1.9793   -1.2897    0.0000 C   0  0  2  0  0  0
   -0.0621    0.1448    0.0000 C   0  0  1  0  0  0
   -0.8345    1.0241    0.0000 C   0  0
   -0.0241   -1.1897    0.0000 C   0  0  2  0  0  0
   -2.2621   -0.5724    0.0000 N   0  0
   -2.6483   -0.1379    0.0000 C   0  0
   -1.9793    1.0103    0.0000 O   0  0
   -0.9069   -2.1138    0.0000 O   0  0
   -2.2966   -1.9517    0.0000 C   0  0
   -2.6483   -0.9069    0.0000 C   0  0
   -1.6828   -1.9517    0.0000 C   0  0
    0.2862   -0.4931    0.0000 C   0  0  1  0  0  0
    0.3103    0.7655    0.0000 C   0  0  2  0  0  0
   -0.1655    1.3103    0.0000 C   0  0  1  0  0  0
   -2.9241   -0.1897    0.0000 C   0  0
   -2.6448    1.3966    0.0000 C   0  0
   -0.3379   -2.6310    0.0000 C   0  0
   -1.6897   -2.7207    0.0000 O   0  0
    1.1793   -0.0759    0.0000 C   0  0
    0.9448   -0.8724    0.0000 O   0  0
    1.6138    1.4138    0.0000 O   0  0
    0.5586    1.3138    0.0000 C   0  0  2  0  0  0
   -0.0069    2.0207    0.0000 O   0  0
   -2.2828   -3.0552    0.0000 C   0  0
    0.9448   -1.6379    0.0000 C   0  0
    2.2448    1.0552    0.0000 C   0  0
    1.0103    1.9310    0.0000 O   0  0
    1.6103   -2.0241    0.0000 C   0  0
    0.2793   -2.0207    0.0000 O   0  0
    2.8655    1.4138    0.0000 C   0  0
    2.2448    0.3345    0.0000 O   0  0
    0.7138    2.6345    0.0000 C   0  0
    3.4862    1.0552    0.0000 C   0  0
    2.8655    2.1345    0.0000 C   0  0
    4.1138    1.4138    0.0000 C   0  0
    3.4862    2.4966    0.0000 C   0  0
    4.1103    2.1345    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  6
 10  4  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  6
  7 15  1  6
  7 16  1  0
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
 14 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  1
 19 27  1  6
 20 28  1  0
 20 29  1  1
 24 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  1
 31 34  1  0
 31 35  2  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 36 39  2  0
 36 40  1  0
 39 41  1  0
 40 42  2  0
 41 43  2  0
  6 10  1  0
 10 18  1  0
 11 15  1  0
 12 16  1  0
 19 20  1  0
 25 28  1  0
 42 43  1  0
M  END
> <Source_Id>
C08677

> <Synonyms>
Delphinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinine

> <Canonical_Smiles>
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@@H]([C@H](OC)[C@H]13)C4N(C)C2)OC

> <MMDid>
5692

> <Molecular_Formula>
C33H45NO9

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.309434

$$$$

  SciTegic01210910582D

 33 38  0  0  0  0            999 V2000
   -0.5069    0.1897    0.0000 C   0  0  2  0  0  0
   -0.5069   -0.5517    0.0000 C   0  0  1  0  0  0
   -0.5172    0.9345    0.0000 C   0  0
    0.0310    0.6241    0.0000 C   0  0  1  0  0  0
   -1.1448    0.5655    0.0000 C   0  0  2  0  0  0
   -1.1448   -0.9241    0.0000 C   0  0  2  0  0  0
    0.0552   -0.9966    0.0000 C   0  0  1  0  0  0
    0.7552   -0.8276    0.0000 C   0  0  2  0  0  0
   -1.4207   -0.2276    0.0000 N   0  0
    0.7172    0.4690    0.0000 C   0  0  1  0  0  0
   -0.0345    1.3241    0.0000 C   0  0
   -1.7966    0.1897    0.0000 C   0  0
   -1.1448    1.3103    0.0000 O   0  0
   -1.4552   -1.5690    0.0000 C   0  0
   -1.7966   -0.5517    0.0000 C   0  0
   -0.8586   -1.5690    0.0000 C   0  0
   -0.1069   -1.7241    0.0000 O   0  0
    1.0517   -0.1517    0.0000 C   0  0  2  0  0  0
    1.3138   -1.3897    0.0000 O   0  0
   -2.0621    0.1414    0.0000 C   0  0
    1.0759    1.0690    0.0000 C   0  0  2  0  0  0
    0.6138    1.5966    0.0000 C   0  0  1  0  0  0
   -0.8655   -2.3138    0.0000 O   0  0
    0.4448   -2.2276    0.0000 C   0  0
    1.9207    0.2517    0.0000 C   0  0
    1.6931   -0.5241    0.0000 O   0  0
   -2.7069   -0.2276    0.0000 C   0  0
    2.3414    1.7000    0.0000 O   0  0
    1.3172    1.6000    0.0000 C   0  0  2  0  0  0
   -1.4414   -2.6379    0.0000 C   0  0
    2.9552    1.3552    0.0000 C   0  0
    1.7552    2.2000    0.0000 O   0  0
    1.4690    2.8897    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  1
 20 27  1  0
 21 28  1  6
 22 29  1  0
 23 30  1  0
 28 31  1  0
 29 32  1  1
 32 33  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 25 29  1  0
M  END
> <Source_Id>
C08678

> <Synonyms>
Delsoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delsoline

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14)OC

> <MMDid>
5693

> <Molecular_Formula>
C25H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.288304

$$$$

  SciTegic01210910582D

 36 42  0  0  0  0            999 V2000
   -0.6310    0.1276    0.0000 C   0  0  2  0  0  0
   -0.6414    0.8828    0.0000 C   0  0
   -0.0862    0.5621    0.0000 C   0  0  1  0  0  0
   -0.6310   -0.6241    0.0000 C   0  0  2  0  0  0
   -1.2759    0.5069    0.0000 C   0  0  2  0  0  0
    0.6379   -0.9000    0.0000 C   0  0  2  0  0  0
   -1.5552   -0.2931    0.0000 N   0  0
    0.6034    0.4069    0.0000 C   0  0  1  0  0  0
   -0.1517    1.2690    0.0000 C   0  0
    0.3586    1.0207    0.0000 O   0  0
   -0.0690   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.2759   -0.9966    0.0000 C   0  0  2  0  0  0
   -1.9345    0.1276    0.0000 C   0  0
   -1.2759    1.2552    0.0000 O   0  0
    0.9414   -0.2172    0.0000 C   0  0  2  0  0  0
    1.1897   -1.4000    0.0000 O   0  0
   -1.5862   -1.6483    0.0000 C   0  0
   -2.2069    0.0759    0.0000 C   0  0
    0.9655    1.0172    0.0000 C   0  0  2  0  0  0
    0.5000    1.5483    0.0000 C   0  0  1  0  0  0
   -0.2241   -1.7759    0.0000 O   0  0
   -1.9345   -0.6241    0.0000 C   0  0
   -1.0862   -1.7172    0.0000 C   0  0
   -1.9310    1.6345    0.0000 C   0  0
    1.8172    0.1897    0.0000 C   0  0
    1.6862   -0.2966    0.0000 O   0  0
    1.8379   -1.0276    0.0000 C   0  0
   -2.8552   -0.2931    0.0000 C   0  0
    2.2448    1.6517    0.0000 O   0  0
    1.2103    1.5517    0.0000 C   0  0  2  0  0  0
    0.3069   -2.2586    0.0000 C   0  0
    2.8655    1.3000    0.0000 C   0  0
    1.6552    2.1621    0.0000 O   0  0
    0.1517   -2.9621    0.0000 C   0  0
    0.9931   -2.0414    0.0000 O   0  0
    1.3621    2.8517    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  4  1  1  6
  1  5  1  0
  6  2  1  6
  2  7  1  0
  8  3  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
 20  9  1  6
 11 21  1  1
 12 22  1  0
 12 23  1  1
 14 24  1  0
 15 25  1  0
 15 26  1  1
 16 27  1  0
 18 28  1  0
 19 29  1  6
 20 30  1  0
 21 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
  6 11  1  0
  8 15  1  0
 12 17  1  6
 13 22  1  0
 19 20  1  0
 25 30  1  0
 26 27  1  0
M  END
> <Source_Id>
C08679

> <Synonyms>
Deltaline
 Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deltaline

> <Canonical_Smiles>
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(=O)C)[C@@]5(OCO[C@@]56C[C@H](OC)[C@H]7C[C@]3(O)[C@@H]6[C@H]7OC)C14

> <MMDid>
5694

> <Molecular_Formula>
C27H41NO8

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.283219

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
   -0.3034   -0.0448    0.0000 C   0  0  1  0  0  0
    0.3483    0.3241    0.0000 C   0  0  1  0  0  0
   -0.3069    0.7034    0.0000 C   0  0  1  0  0  0
   -0.3034   -0.7897    0.0000 C   0  0  2  0  0  0
   -0.9448    0.3276    0.0000 C   0  0
    0.9897   -0.0517    0.0000 C   0  0  2  0  0  0
    0.3517    1.0690    0.0000 C   0  0  2  0  0  0
    0.9897   -0.7966    0.0000 C   0  0
   -1.1759   -0.4241    0.0000 N   0  0
    0.3379   -1.1690    0.0000 C   0  0
   -0.9448   -1.1655    0.0000 C   0  0  2  0  0  0
   -1.5931   -0.0448    0.0000 C   0  0
    1.6345    0.3103    0.0000 C   0  0  1  0  0  0
    0.6069    0.5966    0.0000 C   0  0
    1.0000    1.4345    0.0000 C   0  0  1  0  0  0
   -0.2966    1.4448    0.0000 O   0  0
   -1.3276   -1.8103    0.0000 C   0  0
   -1.8241   -0.0483    0.0000 C   0  0
   -1.5931   -0.7897    0.0000 C   0  0
   -0.7552   -1.8862    0.0000 C   0  0
    1.6414    1.0586    0.0000 C   0  0
    2.2759   -0.0552    0.0000 O   0  0
    1.3690    0.7931    0.0000 C   0  0
   -2.4655   -0.4241    0.0000 C   0  0
    2.2862    1.4345    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  6
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  1
  9 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  1
 13 21  1  0
 13 22  1  1
 14 23  1  0
 18 24  1  0
 21 25  2  0
  6  8  1  0
  8 10  1  0
 11 17  1  6
 12 19  1  0
 15 21  1  0
 15 23  1  6
M  END
> <Source_Id>
C08680

> <Synonyms>
Denudatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Denudatine

> <Canonical_Smiles>
CCN1C[C@]2(C)CCC[C@@]34[C@@H]2CC([C@@H]13)[C@@]56CC[C@@H]([C@H](O)[C@@H]45)C(=C)[C@H]6O

> <MMDid>
5695

> <Molecular_Formula>
C22H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.251129

$$$$

  SciTegic01210910582D

 50 58  0  0  0  0            999 V2000
    0.2241    1.2759    0.0000 C   0  0  1  0  0  0
    0.2172    2.0621    0.0000 C   0  0
    0.2241    0.4793    0.0000 C   0  0  2  0  0  0
    0.7931    1.7310    0.0000 C   0  0  1  0  0  0
   -0.4552    1.6655    0.0000 C   0  0  2  0  0  0
    1.5655    0.1897    0.0000 C   0  0  2  0  0  0
   -0.7414    0.8276    0.0000 N   0  0
    0.8207    0.0103    0.0000 C   0  0  1  0  0  0
   -0.4552    0.0897    0.0000 C   0  0  2  0  0  0
    1.5241    1.5621    0.0000 C   0  0  1  0  0  0
    0.7276    2.4759    0.0000 C   0  0
   -1.1414    1.2759    0.0000 C   0  0
   -0.4552    2.4586    0.0000 O   0  0
    1.8759    0.9138    0.0000 C   0  0  2  0  0  0
    2.1552   -0.3276    0.0000 O   0  0
   -0.7793   -0.5931    0.0000 C   0  0
   -1.4552    1.2414    0.0000 C   0  0
    0.6483   -0.7586    0.0000 O   0  0
   -1.1414    0.4828    0.0000 C   0  0
   -0.1517   -0.5931    0.0000 C   0  0
    1.9069    2.2034    0.0000 C   0  0  2  0  0  0
    1.4103    2.7655    0.0000 C   0  0  1  0  0  0
   -1.1379    2.8517    0.0000 C   0  0
    2.8000    1.3379    0.0000 C   0  0
    2.6621    0.8414    0.0000 O   0  0
    2.8345    0.0724    0.0000 C   0  0
   -2.1690    0.8276    0.0000 C   0  0
    1.2345   -1.2897    0.0000 C   0  0
   -0.1552   -1.3828    0.0000 O   0  0
    3.2448    2.8724    0.0000 O   0  0
    2.1552    2.7690    0.0000 C   0  0  2  0  0  0
   -0.7655   -1.7310    0.0000 C   0  0
    3.8897    2.5035    0.0000 C   0  0
    2.6276    3.4034    0.0000 O   0  0
   -0.7690   -2.4379    0.0000 C   0  0
   -1.3759   -1.3759    0.0000 O   0  0
    2.3138    4.1172    0.0000 C   0  0
   -1.3793   -2.7828    0.0000 C   0  0
   -0.1655   -2.7897    0.0000 C   0  0
   -1.9862   -2.4276    0.0000 N   0  0
   -1.3862   -3.4828    0.0000 C   0  0
   -0.1690   -3.4931    0.0000 C   0  0
   -2.5655   -2.8241    0.0000 C   0  0
   -2.1897   -1.7483    0.0000 C   0  0
   -0.7793   -3.8448    0.0000 C   0  0
   -3.1241   -2.4000    0.0000 C   0  0  3  0  0  0
   -2.5828   -3.5276    0.0000 O   0  0
   -2.8897   -1.7379    0.0000 C   0  0
   -1.7586   -1.1862    0.0000 O   0  0
   -3.7966   -2.6034    0.0000 C   0  0
  1  2  1  6
  3  1  1  6
  1  4  1  0
  1  5  1  0
  6  2  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  1
  9 19  1  0
  9 20  1  1
 10 21  1  0
 22 11  1  6
 13 23  1  0
 14 24  1  0
 14 25  1  1
 15 26  1  0
 17 27  1  0
 18 28  1  0
 20 29  1  0
 21 30  1  6
 22 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  2  0
 40 43  1  0
 40 44  1  0
 41 45  2  0
 43 46  1  0
 43 47  2  0
 44 48  1  0
 44 49  2  0
 46 50  1  4
  6  8  1  0
  9 16  1  6
 10 14  1  0
 12 19  1  0
 21 22  1  0
 24 31  1  0
 25 26  1  0
 42 45  1  0
 46 48  1  0
M  END
> <Source_Id>
C08681

> <Synonyms>
Elatine
 Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1- pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elatine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)CC(C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@]9(OCO[C@]9([C@@H](OC)[C@H]25)C16)[C@H]7[C@H]8OC)OC

> <MMDid>
5696

> <Molecular_Formula>
C38H50N2O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.346548

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
   -1.4862   -1.0759    0.0000 C   0  0  2  0  0  0
   -1.4828   -0.2448    0.0000 C   0  0  1  0  0  0
   -2.2000   -1.4862    0.0000 C   0  0  2  0  0  0
   -0.7690   -1.4897    0.0000 C   0  0  2  0  0  0
   -0.7621    0.1690    0.0000 C   0  0  2  0  0  0
   -2.2000    0.1724    0.0000 C   0  0
   -1.4897    0.5828    0.0000 C   0  0
   -2.9207   -1.0759    0.0000 C   0  0
   -2.2069   -2.3172    0.0000 C   0  0
   -2.7966   -2.0759    0.0000 C   0  0
   -0.0552   -1.0793    0.0000 C   0  0
   -0.7793   -2.3172    0.0000 O   0  0
   -0.0517   -0.2517    0.0000 C   0  0  1  0  0  0
   -0.7552    0.9966    0.0000 C   0  0
   -2.9207   -0.2448    0.0000 C   0  0
   -1.4897   -2.7345    0.0000 O   0  0
   -2.9276   -2.7276    0.0000 O   0  0
    0.6552   -1.4862    0.0000 O   0  0
    0.6655    0.1552    0.0000 C   0  0  2  0  0  0
   -0.0379    1.4000    0.0000 C   0  0
   -1.4897   -3.5586    0.0000 C   0  0
    0.6724    0.9828    0.0000 C   0  0
    1.3793   -0.2586    0.0000 C   0  0
    1.3931    1.3862    0.0000 C   0  0
    1.3966    2.2138    0.0000 C   0  0
    2.1138    2.6310    0.0000 O   0  0
    0.6759    2.6310    0.0000 O   0  0
    2.8310    2.2172    0.0000 C   0  0
    3.5448    2.6345    0.0000 C   0  0
    4.2621    2.2207    0.0000 N   0  0
    4.9793    2.6379    0.0000 C   0  0
    4.2621    1.3966    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  4 12  1  6
  5 13  1  0
  5 14  1  1
  6 15  1  0
  9 16  1  0
  9 17  2  0
 11 18  2  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 19 22  1  0
 19 23  1  6
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  8 15  1  0
 13 11  1  6
 20 22  1  0
M  END
> <Source_Id>
C08682

> <Synonyms>
Erythrophleguine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erythrophleguine

> <Canonical_Smiles>
COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C(=O)OCCN(C)C)\[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12

> <MMDid>
5697

> <Molecular_Formula>
C25H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.277739

$$$$

  SciTegic01210910582D

 45 51  0  0  0  0            999 V2000
   -1.4828   -0.4966    0.0000 C   0  0  2  0  0  0
   -1.4828   -1.2724    0.0000 C   0  0  1  0  0  0
   -1.4931    0.2724    0.0000 C   0  0
   -0.9276   -0.0517    0.0000 C   0  0  1  0  0  0
   -2.1448   -0.1103    0.0000 C   0  0  2  0  0  0
   -2.1448   -1.6552    0.0000 C   0  0  2  0  0  0
   -0.9034   -1.7310    0.0000 C   0  0  2  0  0  0
   -0.1793   -1.5552    0.0000 C   0  0  2  0  0  0
   -2.4310   -0.9310    0.0000 N   0  0
   -0.2172   -0.2103    0.0000 C   0  0  1  0  0  0
   -0.9931    0.6724    0.0000 C   0  0
   -2.8207   -0.4966    0.0000 C   0  0
   -2.1448    0.6586    0.0000 O   0  0
   -2.4655   -2.3207    0.0000 C   0  0
   -2.8207   -1.2724    0.0000 C   0  0  1  0  0  0
   -1.8448   -2.3207    0.0000 C   0  0
   -1.0690   -2.4828    0.0000 O   0  0
    0.1310   -0.8517    0.0000 C   0  0
   -3.0966   -0.5483    0.0000 C   0  0
    0.1552    0.4103    0.0000 C   0  0  2  0  0  0
   -0.3241    0.9586    0.0000 C   0  0  1  0  0  0
   -2.8172    1.0448    0.0000 C   0  0
   -3.4897   -1.6517    0.0000 O   0  0
   -1.8517   -3.0931    0.0000 O   0  0
   -0.4966   -3.0035    0.0000 C   0  0
    1.0276   -0.4345    0.0000 C   0  0
   -3.7621   -0.9310    0.0000 C   0  0
    1.4655    1.0621    0.0000 O   0  0
    0.4034    0.9621    0.0000 C   0  0  2  0  0  0
   -0.1621    1.6724    0.0000 O   0  0
   -2.4517   -3.4276    0.0000 C   0  0
    2.1000    0.7034    0.0000 C   0  0
    0.8586    1.5828    0.0000 O   0  0
    2.7241    1.0621    0.0000 C   0  0
    2.1000   -0.0207    0.0000 O   0  0
    0.5586    2.2897    0.0000 C   0  0
    2.7241    1.7862    0.0000 C   0  0
    3.3483    0.7034    0.0000 C   0  0
    3.3483    2.1483    0.0000 C   0  0
    3.9793    1.0621    0.0000 C   0  0
    3.9759    1.7862    0.0000 C   0  0
    3.3483    2.8690    0.0000 O   0  0
    4.5931    2.1483    0.0000 O   0  0
    3.9690    3.2241    0.0000 C   0  0
    5.2172    1.7897    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 18 26  2  0
 19 27  1  0
 20 28  1  6
 21 29  1  0
 21 30  1  1
 24 31  1  0
 28 32  1  0
 29 33  1  1
 32 34  1  0
 32 35  2  0
 33 36  1  0
 34 37  1  0
 34 38  2  0
 37 39  2  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  6
 12 15  1  0
 20 21  1  0
 26 29  1  0
 40 41  2  0
M  END
> <Source_Id>
C08683

> <Synonyms>
Falaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Falaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C=C([C@H]5[C@H]6OC(=O)c7ccc(OC)c(OC)c7)[C@@H]([C@H](OC)[C@H]23)C14

> <MMDid>
5698

> <Molecular_Formula>
C34H47NO10

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.319999

$$$$

  SciTegic01210910582D

 45 51  0  0  0  0            999 V2000
    0.0207    0.9793    0.0000 C   0  0  1  0  0  0
    0.5828    1.4276    0.0000 C   0  0  1  0  0  0
    0.0138    1.7517    0.0000 C   0  0
    0.0207    0.1966    0.0000 C   0  0  1  0  0  0
   -0.6448    1.3655    0.0000 C   0  0  2  0  0  0
    1.3035    1.2621    0.0000 C   0  0  1  0  0  0
    0.5207    2.1621    0.0000 C   0  0
    1.0517    1.8966    0.0000 O   0  0
    1.3448   -0.0862    0.0000 C   0  0  2  0  0  0
   -0.9276    0.5379    0.0000 N   0  0
   -0.6448   -0.1897    0.0000 C   0  0  2  0  0  0
    0.6103   -0.2655    0.0000 C   0  0
   -1.3241    0.9793    0.0000 C   0  0
   -0.6448    2.1448    0.0000 O   0  0
    1.6517    0.6207    0.0000 C   0  0  1  0  0  0
    1.6793    1.8931    0.0000 C   0  0  2  0  0  0
    2.0310    1.2655    0.0000 O   0  0
    1.1897    2.4483    0.0000 C   0  0  1  0  0  0
    1.8035   -0.7138    0.0000 O   0  0
   -0.9655   -0.8621    0.0000 C   0  0
   -1.6345    0.9448    0.0000 C   0  0
   -1.3241    0.2000    0.0000 C   0  0
   -0.3448   -0.8621    0.0000 C   0  0
   -1.3207    2.5310    0.0000 C   0  0
    2.5586    1.0414    0.0000 C   0  0
    2.3207    0.2379    0.0000 O   0  0
    3.0000    2.5517    0.0000 O   0  0
    1.9276    2.4517    0.0000 C   0  0  2  0  0  0
   -2.3345    0.5414    0.0000 C   0  0
   -0.3483   -1.6379    0.0000 O   0  0
    3.6310    2.1897    0.0000 C   0  0
    2.3897    3.0724    0.0000 O   0  0
   -0.9517   -1.9828    0.0000 C   0  0
    2.0828    3.7862    0.0000 C   0  0
   -0.9552   -2.6793    0.0000 C   0  0
   -1.5552   -1.6345    0.0000 O   0  0
   -1.5586   -3.0172    0.0000 C   0  0
   -0.3586   -3.0241    0.0000 C   0  0
   -1.5655   -3.7069    0.0000 C   0  0
   -2.1552   -2.6690    0.0000 N   0  0
   -0.3621   -3.7172    0.0000 C   0  0
   -0.9655   -4.0655    0.0000 C   0  0
   -2.7517   -3.0069    0.0000 C   0  0
   -3.3483   -2.6655    0.0000 C   0  0
   -2.7552   -3.6931    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  9  3  1  6
  3 10  1  0
  4 11  1  0
  4 12  1  6
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  1  0
  6 17  1  1
 18  7  1  6
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  1
 14 24  1  0
 15 25  1  0
 15 26  1  1
 16 27  1  6
 18 28  1  0
 21 29  1  0
 23 30  1  0
 27 31  1  0
 28 32  1  1
 30 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  2  0
 35 37  2  0
 35 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  2  0
 40 43  1  0
 43 44  1  0
 43 45  2  0
  9 12  1  0
  9 15  1  0
 11 20  1  6
 13 22  1  0
 16 18  1  0
 25 28  1  0
 41 42  1  0
M  END
> <Source_Id>
C08684

> <Synonyms>
Finaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Finaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)C)CC[C@H](OC)[C@@]45[C@@H]2C[C@@](O)(C14)[C@@]6(O)C[C@H](OC)[C@H]7C[C@]5(O)[C@]6(O)[C@H]7OC

> <MMDid>
5699

> <Molecular_Formula>
C33H46N2O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.315248

$$$$

  SciTegic01210910582D

 25 30  0  0  0  0            999 V2000
   -0.3138    0.2552    0.0000 C   0  0  2  0  0  0
    0.3414    0.6276    0.0000 C   0  0  1  0  0  0
   -0.3138   -0.4966    0.0000 C   0  0  1  0  0  0
   -0.3207    1.0138    0.0000 C   0  0
   -0.9552    0.6310    0.0000 C   0  0
    0.9897    0.2621    0.0000 C   0  0  2  0  0  0
    0.3345    1.3793    0.0000 C   0  0
   -0.9552   -0.8862    0.0000 C   0  0  2  0  0  0
    0.3414   -0.8724    0.0000 C   0  0
   -1.2966   -0.1655    0.0000 N   0  0
   -1.5966    0.2552    0.0000 C   0  0
    1.6345    0.6379    0.0000 C   0  0
    0.9931   -0.4966    0.0000 C   0  0
    1.6310   -0.1138    0.0000 C   0  0  2  0  0  0
    0.9793    1.7621    0.0000 C   0  0
   -1.2966   -1.6931    0.0000 C   0  0  3  0  0  0
   -1.5966   -0.4966    0.0000 C   0  0
   -0.7690   -1.5966    0.0000 C   0  0
   -2.0414   -0.1655    0.0000 C   0  0
    1.6345    1.3862    0.0000 C   0  0  2  0  0  0
    2.2724    1.0207    0.0000 C   0  0
    1.8448   -0.9034    0.0000 O   0  0
   -2.0414   -1.6931    0.0000 O   0  0
   -2.4069   -1.0517    0.0000 C   0  0
    2.9103    1.3931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  6
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  1
 10 19  1  0
 20 12  1  6
 14 21  1  0
 14 22  1  6
 16 23  1  4
 19 24  1  0
 21 25  2  0
  9 13  1  0
 10 16  1  0
 11 17  1  0
 15 20  1  0
 20 21  1  0
 23 24  1  0
M  END
> <Source_Id>
C08685

> <Synonyms>
Garryine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Garryine

> <Canonical_Smiles>
C[C@]12CCC[C@]3(CN4CCOC14)[C@@H]2CC[C@@]56C[C@H](CC[C@@H]35)C(=C)[C@@H]6O

> <MMDid>
5700

> <Molecular_Formula>
C22H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.251129

$$$$

  SciTegic01210910582D

 28 33  0  0  0  0            999 V2000
   -0.2862   -0.0172    0.0000 C   0  0  2  0  0  0
   -0.2897    0.6586    0.0000 C   0  0
    0.2379    0.4069    0.0000 C   0  0  1  0  0  0
   -0.2862   -0.6897    0.0000 C   0  0  1  0  0  0
   -0.8690    0.3241    0.0000 C   0  0  2  0  0  0
    0.9069   -0.9552    0.0000 C   0  0  2  0  0  0
   -1.1828   -0.3931    0.0000 N   0  0
    0.8966    0.2690    0.0000 C   0  0  1  0  0  0
    0.0276    1.0517    0.0000 C   0  0
   -0.8690   -1.0310    0.0000 C   0  0  2  0  0  0
    0.2483   -1.1103    0.0000 C   0  0  1  0  0  0
   -1.4517   -0.0172    0.0000 C   0  0
   -0.8724    0.9931    0.0000 O   0  0
    1.1966   -0.3414    0.0000 C   0  0  2  0  0  0
   -1.1724   -1.6793    0.0000 C   0  0
   -1.7655   -0.0552    0.0000 C   0  0
    1.3517    0.7724    0.0000 C   0  0
    0.4793    1.5517    0.0000 C   0  0  1  0  0  0
   -1.4517   -0.6897    0.0000 C   0  0
   -0.6966   -1.6793    0.0000 C   0  0
    0.2448   -1.7793    0.0000 O   0  0
   -1.4517    1.3241    0.0000 C   0  0
    2.5966    0.1621    0.0000 C   0  0
    1.7724   -0.6724    0.0000 O   0  0
   -2.3483   -0.3931    0.0000 C   0  0
    1.1414    1.4103    0.0000 O   0  0
    2.0000    0.6000    0.0000 O   0  0
    1.9035    1.9828    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  4  1  1  6
  1  5  1  0
  6  2  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  6
  9 18  1  0
 10 19  1  0
 10 20  1  1
 11 21  1  1
 13 22  1  0
 14 23  1  6
 14 24  1  1
 16 25  1  0
 17 26  1  0
 17 27  2  0
 18 28  1  6
  6 11  1  0
  8 14  1  0
 10 15  1  6
 12 19  1  0
 18 26  1  0
 23 28  1  0
M  END
> <Source_Id>
C08686

> <Synonyms>
Heteratisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heteratisine

> <Canonical_Smiles>
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6CC[C@](O)([C@@H]([C@@H](O)[C@H]23)C14)[C@H]5C(=O)O6

> <MMDid>
5701

> <Molecular_Formula>
C22H33NO5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.235874

$$$$

  SciTegic01210910582D

 24 30  0  0  0  0            999 V2000
   -0.3931   -0.1172    0.0000 C   0  0  2  0  0  0
   -0.4000    0.5414    0.0000 C   0  0
    0.2586    0.2552    0.0000 C   0  0  1  0  0  0
   -0.3931   -0.8690    0.0000 C   0  0  2  0  0  0
   -1.0483    0.2586    0.0000 C   0  0
    0.5207    0.5345    0.0000 C   0  0
   -1.0862   -0.1276    0.0000 N   0  0
    0.9103   -0.1276    0.0000 C   0  0  2  0  0  0
    0.2655    1.0138    0.0000 C   0  0  1  0  0  0
    0.2517   -1.2517    0.0000 C   0  0
   -1.0483   -1.2483    0.0000 C   0  0  2  0  0  0
   -1.7000   -0.1172    0.0000 C   0  0  2  0  0  0
    1.2517    0.7379    0.0000 C   0  0  2  0  0  0
   -1.2448   -1.9724    0.0000 C   0  0
    0.9103   -0.8759    0.0000 C   0  0
    1.5621    0.2483    0.0000 C   0  0
    0.9241    1.3828    0.0000 C   0  0  2  0  0  0
   -0.3897    1.3897    0.0000 O   0  0
   -1.7000   -0.8690    0.0000 C   0  0
   -0.8586   -1.9724    0.0000 C   0  0
   -2.3517    0.2586    0.0000 O   0  0
    1.9759    0.5414    0.0000 O   0  0
    1.5690    1.0035    0.0000 C   0  0
    2.2172    1.3793    0.0000 C   0  0
  1  2  1  6
  3  1  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  6
 11 19  1  0
 11 20  1  1
 12 21  1  6
 13 22  1  6
 16 23  1  0
 23 24  2  0
  8  6  1  6
  7 10  1  0
 10 15  1  0
 11 14  1  6
 12 19  1  0
 13 17  1  0
 17 23  1  1
M  END
> <Source_Id>
C08687

> <Synonyms>
Hetisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hetisine

> <Canonical_Smiles>
C[C@@]12C[C@H](O)C[C@@]34C5C6[C@@H](O)[C@H]7[C@@H](O)[C@@H]3[C@]6(CC([C@H]14)N5C2)CC7=C

> <MMDid>
5702

> <Molecular_Formula>
C20H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.199094

$$$$

  SciTegic01210910582D

 44 50  0  0  0  0            999 V2000
   -1.3621   -0.1276    0.0000 C   0  0  2  0  0  0
   -0.8103    0.3138    0.0000 C   0  0  1  0  0  0
   -1.3621   -0.8966    0.0000 C   0  0  1  0  0  0
   -1.3724    0.6379    0.0000 C   0  0
   -2.0207    0.2552    0.0000 C   0  0  2  0  0  0
   -0.1034    0.1552    0.0000 C   0  0  1  0  0  0
   -0.8759    1.0345    0.0000 C   0  0
   -2.0207   -1.2793    0.0000 C   0  0  2  0  0  0
   -0.7862   -1.3552    0.0000 C   0  0  2  0  0  0
   -0.0655   -1.1793    0.0000 C   0  0  2  0  0  0
   -2.3034   -0.5621    0.0000 N   0  0
   -2.6897   -0.1276    0.0000 C   0  0
   -2.0207    1.0207    0.0000 O   0  0
    0.2448   -0.4828    0.0000 C   0  0  1  0  0  0
    0.2690    0.7759    0.0000 C   0  0  2  0  0  0
   -0.2069    1.3207    0.0000 C   0  0  1  0  0  0
   -2.3379   -1.9414    0.0000 C   0  0
   -2.6897   -0.8966    0.0000 C   0  0
   -1.7241   -1.9414    0.0000 C   0  0
   -0.9483   -2.1034    0.0000 O   0  0
   -2.9655   -0.1793    0.0000 C   0  0
   -2.6862    1.4069    0.0000 C   0  0
    1.1379   -0.0655    0.0000 C   0  0  2  0  0  0
    0.9034   -0.8621    0.0000 O   0  0
    1.5724    1.4241    0.0000 O   0  0
    0.5172    1.3241    0.0000 C   0  0  2  0  0  0
   -0.0483    2.0310    0.0000 O   0  0
   -1.7310   -2.7103    0.0000 O   0  0
   -0.3793   -2.6207    0.0000 C   0  0
    1.8069   -0.4414    0.0000 O   0  0
    0.9034   -1.6276    0.0000 C   0  0
    2.2034    1.0655    0.0000 C   0  0
    0.9690    1.9414    0.0000 O   0  0
   -2.3241   -3.0448    0.0000 C   0  0
    1.5690   -2.0138    0.0000 C   0  0
    0.2379   -2.0103    0.0000 O   0  0
    2.8241    1.4241    0.0000 C   0  0
    2.2034    0.3448    0.0000 O   0  0
    0.6724    2.6448    0.0000 C   0  0
    3.4448    1.0655    0.0000 C   0  0
    2.8241    2.1448    0.0000 C   0  0
    4.0724    1.4241    0.0000 C   0  0
    3.4448    2.5069    0.0000 C   0  0
    4.0690    2.1448    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  6
  1  5  1  0
  6  2  1  6
  2  7  1  6
  3  8  1  0
  3  9  1  0
 10  4  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  6
  8 18  1  0
  8 19  1  1
  9 20  1  6
 11 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  1
 15 25  1  6
 16 26  1  0
 16 27  1  1
 19 28  1  0
 20 29  1  0
 23 30  1  6
 24 31  1  0
 25 32  1  0
 26 33  1  1
 28 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 32 38  2  0
 33 39  1  0
 37 40  2  0
 37 41  1  0
 40 42  1  0
 41 43  2  0
 42 44  2  0
  9 10  1  0
 10 14  1  0
 11 17  1  0
 12 18  1  0
 15 16  1  0
 23 26  1  0
 43 44  1  0
M  END
> <Source_Id>
C08688

> <Synonyms>
Hypaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hypaconitine

> <Canonical_Smiles>
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@@H]([C@H](OC)[C@H]13)C4N(C)C2

> <MMDid>
5703

> <Molecular_Formula>
C33H45NO10

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
615.304349

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
   -0.7828   -0.8897    0.0000 C   0  0  1  0  0  0
   -0.8310   -0.1345    0.0000 C   0  0  1  0  0  0
   -0.1138   -1.3793    0.0000 C   0  0  1  0  0  0
   -1.4517   -1.3793    0.0000 C   0  0  1  0  0  0
   -0.1138    0.2724    0.0000 C   0  0
   -1.5414    0.2759    0.0000 C   0  0
   -0.8379    0.6897    0.0000 C   0  0
    0.5897   -0.9655    0.0000 C   0  0
   -0.3724   -2.1621    0.0000 O   0  0
   -1.1966   -2.1621    0.0000 C   0  0
   -2.2586   -0.9621    0.0000 C   0  0  2  0  0  0
   -2.1345   -1.9586    0.0000 C   0  0
    0.5931   -0.1448    0.0000 C   0  0
   -0.1069    1.0966    0.0000 C   0  0
   -2.2586   -0.1345    0.0000 C   0  0
   -1.7828   -2.7448    0.0000 O   0  0
   -2.9759   -1.3690    0.0000 O   0  0
    1.3069    0.2655    0.0000 C   0  0
    0.6069    1.5000    0.0000 C   0  0
    1.3138    1.0828    0.0000 C   0  0  3  0  0  0
    2.0828    0.0034    0.0000 O   0  0
    2.0966    1.3310    0.0000 C   0  0  3  0  0  0
    1.3069    1.9103    0.0000 C   0  0
    2.5724    0.6621    0.0000 C   0  0
    2.0862    2.1724    0.0000 N   0  0
    2.8172    2.5586    0.0000 C   0  0
    1.3828    2.5655    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  5 13  1  0
  5 14  1  0
  6 15  1  0
 10 16  2  0
 11 17  1  1
 13 18  1  0
 14 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  4
 21 24  1  0
 22 25  1  4
 25 26  1  0
 25 27  1  0
  8 13  2  0
  9 10  1  0
 11 15  1  0
 19 20  1  0
 22 24  1  0
M  END
> <Source_Id>
C08689

> <Synonyms>
Icaceine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Icaceine

> <Canonical_Smiles>
CN(C)C1COC2C3=C[C@H]4OC(=O)[C@@]5(C)[C@@H](O)CC[C@](C)(C3CCC12C)[C@@H]45

> <MMDid>
5704

> <Molecular_Formula>
C22H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.240959

$$$$

  SciTegic01210910582D

 29 35  0  0  0  0            999 V2000
    0.5966   -0.1103    0.0000 C   0  0  1  0  0  0
   -0.1034    0.3000    0.0000 C   0  0  2  0  0  0
    0.5931   -0.9172    0.0000 C   0  0  1  0  0  0
    1.2966    0.2897    0.0000 C   0  0  1  0  0  0
    1.2897   -0.5069    0.0000 O   0  0
   -0.8069   -0.1034    0.0000 C   0  0  2  0  0  0
   -0.0966    1.1138    0.0000 C   0  0
   -0.1034   -1.3241    0.0000 C   0  0  2  0  0  0
    1.3103    1.1035    0.0000 C   0  0  1  0  0  0
    2.0655    0.0310    0.0000 O   0  0
   -0.7586   -0.8414    0.0000 C   0  0  1  0  0  0
   -1.5069    0.3034    0.0000 C   0  0
   -0.8138    0.7103    0.0000 C   0  0
    0.6103    1.5103    0.0000 C   0  0
   -0.3552   -2.0931    0.0000 O   0  0
    2.0793    1.3414    0.0000 C   0  0  2  0  0  0
    1.3035    1.9138    0.0000 C   0  0
    2.5483    0.6793    0.0000 C   0  0
   -1.4207   -1.3241    0.0000 C   0  0  1  0  0  0
   -2.2138   -0.1034    0.0000 C   0  0
   -1.6379   -0.3345    0.0000 O   0  0
   -1.1690   -2.0931    0.0000 C   0  0
    2.0862    2.1517    0.0000 N   0  0
   -2.2138   -0.9138    0.0000 C   0  0  2  0  0  0
   -2.0897   -1.8966    0.0000 C   0  0
   -1.7517   -2.6690    0.0000 O   0  0
    2.7931    2.5483    0.0000 C   0  0
    1.3793    2.5552    0.0000 C   0  0
   -2.9172   -1.3172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  1
 11  6  1  1
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
  9 16  1  0
  9 17  1  6
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 15 22  1  0
 16 23  1  1
 19 24  1  0
 19 25  1  6
 22 26  2  0
 23 27  1  0
 23 28  1  0
 24 29  1  0
  3  5  1  1
  8 11  1  0
  9 14  1  0
 16 18  1  0
 19 22  1  0
 20 24  1  0
 24 21  1  1
M  END
> <Source_Id>
C08690

> <Synonyms>
Icacine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Icacine

> <Canonical_Smiles>
CN(C)[C@H]1CO[C@@H]2[C@@]1(C)CC[C@H]3[C@]45CC[C@](O)(OC4)[C@@]6(C)[C@@H]5[C@H](OC6=O)[C@@H]7O[C@]237

> <MMDid>
5705

> <Molecular_Formula>
C22H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.215139

$$$$

  SciTegic01210910582D

 45 51  0  0  0  0            999 V2000
   -1.1655   -0.0966    0.0000 C   0  0  2  0  0  0
   -1.1655   -0.8655    0.0000 C   0  0  1  0  0  0
   -1.1759    0.6690    0.0000 C   0  0
   -0.6138    0.3448    0.0000 C   0  0  1  0  0  0
   -1.8276    0.2862    0.0000 C   0  0  2  0  0  0
   -1.8276   -1.2483    0.0000 C   0  0  2  0  0  0
   -0.5897   -1.3241    0.0000 C   0  0  2  0  0  0
    0.1310   -1.1483    0.0000 C   0  0  2  0  0  0
   -2.1069   -0.5310    0.0000 N   0  0
    0.0931    0.1862    0.0000 C   0  0  1  0  0  0
   -0.6793    1.0655    0.0000 C   0  0
   -2.4966   -0.0966    0.0000 C   0  0
   -1.8276    1.0517    0.0000 O   0  0
   -2.1414   -1.9103    0.0000 C   0  0
   -2.4966   -0.8655    0.0000 C   0  0  1  0  0  0
   -1.5276   -1.9103    0.0000 C   0  0
   -0.7552   -2.0724    0.0000 O   0  0
    0.4414   -0.4517    0.0000 C   0  0  2  0  0  0
   -2.7690   -0.1483    0.0000 C   0  0
    0.4655    0.8069    0.0000 C   0  0  2  0  0  0
   -0.0138    1.3517    0.0000 C   0  0  1  0  0  0
   -2.4931    1.4379    0.0000 C   0  0
   -3.1586   -1.2483    0.0000 O   0  0
   -1.5345   -2.6793    0.0000 O   0  0
   -0.1862   -2.5897    0.0000 C   0  0
    1.3345   -0.0345    0.0000 C   0  0
    1.1000   -0.8310    0.0000 O   0  0
   -3.4345   -0.5310    0.0000 C   0  0
    1.7690    1.4552    0.0000 O   0  0
    0.7103    1.3552    0.0000 C   0  0  2  0  0  0
    0.1483    2.0621    0.0000 O   0  0
   -2.1276   -3.0138    0.0000 C   0  0
    1.1000   -1.5966    0.0000 C   0  0
    2.3966    1.0966    0.0000 C   0  0
    1.1655    1.9724    0.0000 O   0  0
    1.7655   -1.9828    0.0000 C   0  0
    0.4345   -1.9793    0.0000 O   0  0
    3.0207    1.4552    0.0000 C   0  0
    2.3966    0.3759    0.0000 O   0  0
    0.8655    2.6759    0.0000 C   0  0
    3.6414    1.0966    0.0000 C   0  0
    3.0207    2.1759    0.0000 C   0  0
    4.2690    1.4552    0.0000 C   0  0
    3.6414    2.5379    0.0000 C   0  0
    4.2655    2.1759    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 19 28  1  0
 20 29  1  6
 21 30  1  0
 21 31  1  1
 24 32  1  0
 27 33  1  0
 29 34  1  0
 30 35  1  1
 33 36  1  0
 33 37  2  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 38 41  2  0
 38 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 20 21  1  0
 26 30  1  0
 44 45  1  0
M  END
> <Source_Id>
C08691

> <Synonyms>
Indaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@@H]([C@H](OC)[C@H]23)C14)OC

> <MMDid>
5706

> <Molecular_Formula>
C34H47NO10

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.319999

$$$$

  SciTegic01210910582D

 48 54  0  0  0  0            999 V2000
   -1.4345   -0.1862    0.0000 C   0  0  1  0  0  0
   -1.4345   -0.9586    0.0000 C   0  0  1  0  0  0
   -0.8759    0.2586    0.0000 C   0  0  1  0  0  0
   -1.4448    0.5828    0.0000 C   0  0
   -2.0966    0.2000    0.0000 C   0  0  2  0  0  0
   -2.0966   -1.3414    0.0000 C   0  0  2  0  0  0
   -0.8552   -1.4172    0.0000 C   0  0  2  0  0  0
   -0.1655    0.1000    0.0000 C   0  0  1  0  0  0
   -0.9414    0.9828    0.0000 C   0  0
   -0.1276   -1.2414    0.0000 C   0  0  2  0  0  0
   -2.3793   -0.6207    0.0000 N   0  0
   -2.7690   -0.1862    0.0000 C   0  0
   -2.0966    0.9690    0.0000 O   0  0
   -2.4138   -2.0103    0.0000 C   0  0
   -2.7690   -0.9586    0.0000 C   0  0  1  0  0  0
   -1.7966   -2.0103    0.0000 C   0  0
   -1.0207   -2.1724    0.0000 O   0  0
    0.1828   -0.5414    0.0000 C   0  0  1  0  0  0
    0.2069    0.7207    0.0000 C   0  0  2  0  0  0
   -0.2724    1.2690    0.0000 C   0  0  1  0  0  0
   -3.0448   -0.2379    0.0000 C   0  0
   -2.7655    1.3552    0.0000 C   0  0
   -3.4345   -1.3414    0.0000 O   0  0
   -1.8035   -2.7828    0.0000 O   0  0
   -0.4448   -2.6931    0.0000 C   0  0
    1.0793   -0.1241    0.0000 C   0  0  2  0  0  0
    0.8448   -0.9241    0.0000 O   0  0
    1.5172    1.3724    0.0000 O   0  0
    0.4552    1.2724    0.0000 C   0  0  2  0  0  0
   -0.1103    1.9828    0.0000 O   0  0
   -3.7103   -0.6207    0.0000 C   0  0
   -2.4000   -3.1172    0.0000 C   0  0
    1.7517   -0.5000    0.0000 O   0  0
    0.8448   -1.6965    0.0000 C   0  0
    2.1483    1.0138    0.0000 C   0  0
    0.9103    1.8931    0.0000 O   0  0
    1.5138   -2.0828    0.0000 C   0  0
    0.1759   -2.0793    0.0000 O   0  0
    2.7724    1.3724    0.0000 C   0  0
    2.1483    0.2897    0.0000 O   0  0
    0.6103    2.6034    0.0000 C   0  0
    3.4000    1.0138    0.0000 C   0  0
    2.7724    2.0966    0.0000 C   0  0
    4.0310    1.3724    0.0000 C   0  0
    3.4000    2.4586    0.0000 C   0  0
    4.0276    2.0966    0.0000 C   0  0
    4.6448    2.4586    0.0000 O   0  0
    5.2690    2.1000    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  6
 10  4  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 19 28  1  6
 20 29  1  0
 20 30  1  1
 21 31  1  0
 24 32  1  0
 26 33  1  6
 27 34  1  0
 28 35  1  0
 29 36  1  1
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  2  0
 36 41  1  0
 39 42  2  0
 39 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  2  0
 46 47  1  0
 47 48  1  0
  7 10  1  0
 10 18  1  0
 11 14  1  0
 12 15  1  0
 19 20  1  0
 26 29  1  0
 45 46  1  0
M  END
> <Source_Id>
C08692

> <Synonyms>
Jesaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jesaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccc(OC)cc7)[C@@H]([C@H](OC)[C@H]23)C14

> <MMDid>
5707

> <Molecular_Formula>
C35H49NO12

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.325479

$$$$

  SciTegic01210910582D

 27 32  0  0  0  0            999 V2000
   -0.4138   -0.1379    0.0000 C   0  0  2  0  0  0
   -0.4241    0.5931    0.0000 C   0  0
    0.1103    0.2862    0.0000 C   0  0  1  0  0  0
   -0.4138   -0.8690    0.0000 C   0  0  1  0  0  0
   -1.0379    0.2310    0.0000 C   0  0  2  0  0  0
    0.8241   -1.1345    0.0000 C   0  0  2  0  0  0
   -1.3103   -0.5483    0.0000 N   0  0
    0.7862    0.1345    0.0000 C   0  0  1  0  0  0
    0.0517    0.9724    0.0000 C   0  0
   -1.0379   -1.2310    0.0000 C   0  0  2  0  0  0
    0.1345   -1.3035    0.0000 C   0  0
   -1.6793   -0.1379    0.0000 C   0  0
   -1.0379    0.9586    0.0000 O   0  0
    1.1172   -0.4724    0.0000 C   0  0  2  0  0  0
   -1.3414   -1.8621    0.0000 C   0  0
   -1.9379   -0.1862    0.0000 C   0  0
    1.1414    0.7241    0.0000 C   0  0  2  0  0  0
    0.6862    1.2448    0.0000 C   0  0  1  0  0  0
   -1.6793   -0.8690    0.0000 C   0  0
   -0.7552   -1.8621    0.0000 C   0  0
    1.9690   -0.0759    0.0000 C   0  0
    1.7448   -0.8345    0.0000 O   0  0
   -2.5724   -0.5483    0.0000 C   0  0
    2.3828    1.3414    0.0000 O   0  0
    1.3724    1.2448    0.0000 C   0  0  2  0  0  0
    1.8069    1.8345    0.0000 O   0  0
    1.5241    2.5035    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  2  7  1  0
  8  3  1  6
  3  9  1  6
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
 18  9  1  6
 10 19  1  0
 10 20  1  1
 14 21  1  0
 14 22  1  1
 16 23  1  0
 17 24  1  6
 18 25  1  0
 25 26  1  1
 26 27  1  0
  6 11  1  0
  8 14  1  0
 10 15  1  6
 12 19  1  0
 17 18  1  0
 21 25  1  0
M  END
> <Source_Id>
C08693

> <Synonyms>
Karakoline
 Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Karakoline

> <Canonical_Smiles>
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14

> <MMDid>
5708

> <Molecular_Formula>
C22H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.256609

$$$$

  SciTegic01210910582D

 42 48  0  0  0  0            999 V2000
    0.1414    0.8448    0.0000 C   0  0  2  0  0  0
    0.1414    0.0655    0.0000 C   0  0  1  0  0  0
    0.1345    1.6103    0.0000 C   0  0
    0.6966    1.2862    0.0000 C   0  0  1  0  0  0
   -0.5241    1.2207    0.0000 C   0  0  2  0  0  0
   -0.5241   -0.3138    0.0000 C   0  0  2  0  0  0
    0.7241   -0.3897    0.0000 C   0  0
    1.4483   -0.2138    0.0000 C   0  0  2  0  0  0
   -0.8000    0.4034    0.0000 N   0  0
    1.4069    1.1241    0.0000 C   0  0  1  0  0  0
    0.6310    2.0172    0.0000 C   0  0
   -1.1931    0.8448    0.0000 C   0  0
   -0.5241    2.0000    0.0000 O   0  0
   -0.8379   -0.9793    0.0000 C   0  0
   -1.1931    0.0690    0.0000 C   0  0
   -0.4172   -1.3138    0.0000 O   0  0
    1.7483    0.4897    0.0000 C   0  0  2  0  0  0
   -1.5000    0.8103    0.0000 C   0  0
    1.7793    1.7483    0.0000 C   0  0  2  0  0  0
    2.1276    1.1276    0.0000 O   0  0
    1.2966    2.2966    0.0000 C   0  0  1  0  0  0
   -1.1897    2.3793    0.0000 C   0  0
   -1.0138   -1.6552    0.0000 C   0  0
    2.6517    0.9034    0.0000 C   0  0
    2.4172    0.1069    0.0000 O   0  0
   -2.1966    0.4069    0.0000 C   0  0
    3.0862    2.4000    0.0000 O   0  0
    2.0241    2.3000    0.0000 C   0  0  2  0  0  0
   -1.0172   -2.3448    0.0000 C   0  0
   -1.6069   -1.3069    0.0000 O   0  0
    3.7138    2.0379    0.0000 C   0  0
    2.4862    2.9172    0.0000 O   0  0
   -1.6103   -2.6828    0.0000 C   0  0
   -0.4276   -2.6897    0.0000 C   0  0
    2.1793    3.6207    0.0000 C   0  0
   -1.6172   -3.3655    0.0000 C   0  0
   -2.2069   -2.3345    0.0000 N   0  0
   -0.4310   -3.3759    0.0000 C   0  0
   -1.0276   -3.7207    0.0000 C   0  0
   -2.7966   -2.6724    0.0000 C   0  0
   -3.3828   -2.3276    0.0000 C   0  0
   -2.8000   -3.3517    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  8 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  1
 21 11  1  6
 13 22  1  0
 16 23  1  0
 17 24  1  0
 17 25  1  1
 18 26  1  0
 19 27  1  6
 21 28  1  0
 23 29  1  0
 23 30  2  0
 27 31  1  0
 28 32  1  1
 29 33  2  0
 29 34  1  0
 32 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  2  0
 36 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  2  0
  7  8  1  0
  9 14  1  0
 10 17  1  0
 12 15  1  0
 19 21  1  0
 24 28  1  0
 38 39  1  0
M  END
> <Source_Id>
C08694

> <Synonyms>
Lappaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lappaconitine

> <Canonical_Smiles>
CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]2C[C@@H](C13)[C@@]5(O)C[C@H](OC)[C@H]6C[C@@H]4[C@]5(O)[C@H]6OC)OC(=O)c7ccccc7NC(=O)C

> <MMDid>
5709

> <Molecular_Formula>
C32H44N2O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.309768

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
    0.4793    0.3586    0.0000 C   0  0  2  0  0  0
   -0.2138    0.7517    0.0000 C   0  0  2  0  0  0
    1.1828   -0.0517    0.0000 C   0  0  1  0  0  0
    1.1690    0.7621    0.0000 C   0  0
    0.4793   -0.4483    0.0000 C   0  0
   -0.9034    0.3517    0.0000 C   0  0  1  0  0  0
   -0.2207    1.5517    0.0000 C   0  0
    1.8690    1.1552    0.0000 C   0  0
    1.8586   -0.4448    0.0000 O   0  0
    1.1621    1.5621    0.0000 C   0  0  2  0  0  0
   -0.2138   -0.8517    0.0000 C   0  0
   -0.9034   -0.4517    0.0000 C   0  0  2  0  0  0
   -1.5897    0.7517    0.0000 C   0  0
   -1.4931    0.3931    0.0000 C   0  0
    0.4690    1.9586    0.0000 C   0  0
    2.5759    1.5690    0.0000 C   0  0
    1.8586   -1.2310    0.0000 C   0  0
   -1.5897   -0.8621    0.0000 C   0  0  1  0  0  0
   -2.2759    0.3517    0.0000 C   0  0
   -1.8724   -0.2207    0.0000 N   0  0
    2.5448   -1.6276    0.0000 C   0  0
    1.1759   -1.6276    0.0000 O   0  0
   -2.2759   -0.4552    0.0000 C   0  0
   -1.8759   -1.6379    0.0000 C   0  0
   -1.3897   -1.6207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
 10  4  1  6
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
  8 16  2  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
 17 21  1  0
 17 22  2  0
 18 23  1  0
 18 24  1  6
 18 25  1  1
  8 10  1  0
 10 15  1  0
 12 11  1  6
 19 23  1  0
 20 24  1  0
M  END
> <Source_Id>
C08695

> <Synonyms>
Lindheimerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lindheimerine

> <Canonical_Smiles>
CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@@]1(CC[C@@H]4[C@@]5(C)CCC[C@@]34C=NC5)C2

> <MMDid>
5710

> <Molecular_Formula>
C22H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.235479

$$$$

  SciTegic01210910582D

 48 55  0  0  0  0            999 V2000
    0.2069    1.2310    0.0000 C   0  0  2  0  0  0
    0.2069    0.4379    0.0000 C   0  0  1  0  0  0
    0.2034    2.0103    0.0000 C   0  0
    0.7759    1.6793    0.0000 C   0  0  1  0  0  0
   -0.4690    1.6138    0.0000 C   0  0  2  0  0  0
   -0.4690    0.0483    0.0000 C   0  0  2  0  0  0
    0.8034   -0.0310    0.0000 C   0  0  1  0  0  0
    1.5414    0.1483    0.0000 C   0  0  2  0  0  0
   -0.7517    0.7828    0.0000 N   0  0
    1.5035    1.5103    0.0000 C   0  0  1  0  0  0
    0.7103    2.4207    0.0000 C   0  0
   -1.1517    1.2310    0.0000 C   0  0
   -0.4690    2.4035    0.0000 O   0  0
   -0.7897   -0.6310    0.0000 C   0  0
   -1.1517    0.4414    0.0000 C   0  0
   -0.1655   -0.6310    0.0000 C   0  0
    0.6310   -0.7966    0.0000 O   0  0
    1.8552    0.8690    0.0000 C   0  0  2  0  0  0
    2.1276   -0.3690    0.0000 O   0  0
   -1.4621    1.1931    0.0000 C   0  0
    1.8828    2.1517    0.0000 C   0  0  2  0  0  0
    1.3897    2.7103    0.0000 C   0  0  1  0  0  0
   -1.1483    2.7966    0.0000 C   0  0
   -0.1690   -1.4172    0.0000 O   0  0
    1.2138   -1.3241    0.0000 C   0  0
    2.7690    1.2931    0.0000 C   0  0
    2.4310    0.2897    0.0000 O   0  0
   -2.1724    0.7828    0.0000 C   0  0
    3.2138    2.8172    0.0000 O   0  0
    2.1310    2.7138    0.0000 C   0  0  2  0  0  0
   -0.7759   -1.7655    0.0000 C   0  0
    3.8552    2.4483    0.0000 C   0  0
    2.6034    3.3448    0.0000 O   0  0
   -0.7793   -2.4690    0.0000 C   0  0
   -1.3862   -1.4103    0.0000 O   0  0
    2.2897    4.0621    0.0000 C   0  0
   -1.3897   -2.8069    0.0000 C   0  0
   -0.1793   -2.8138    0.0000 C   0  0
   -1.9897   -2.4586    0.0000 N   0  0
   -1.3966   -3.5069    0.0000 C   0  0
   -0.1828   -3.5172    0.0000 C   0  0
   -2.1931   -1.7828    0.0000 C   0  0
   -2.5655   -2.8483    0.0000 C   0  0
   -0.7897   -3.8655    0.0000 C   0  0
   -2.8897   -1.7724    0.0000 C   0  0
   -1.7621   -1.2207    0.0000 O   0  0
   -3.1207   -2.4310    0.0000 C   0  0
   -2.5828   -3.5517    0.0000 O   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 39 43  1  0
 40 44  2  0
 42 45  1  0
 42 46  2  0
 43 47  1  0
 43 48  2  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 41 44  1  0
 45 47  1  0
M  END
> <Source_Id>
C08696

> <Synonyms>
Lycaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)CCC4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC)[C@@](O)([C@@H](OC)[C@H]25)C16)OC

> <MMDid>
5711

> <Molecular_Formula>
C36H48N2O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.330898

$$$$

  SciTegic01210910582D

 33 38  0  0  0  0            999 V2000
   -0.4931    0.0586    0.0000 C   0  0  2  0  0  0
   -0.4931   -0.6897    0.0000 C   0  0  2  0  0  0
   -0.5034    0.8034    0.0000 C   0  0
    0.0483    0.4862    0.0000 C   0  0  1  0  0  0
   -1.1276    0.4345    0.0000 C   0  0  2  0  0  0
    0.0724   -1.1310    0.0000 C   0  0  1  0  0  0
   -1.1276   -1.0552    0.0000 C   0  0  2  0  0  0
    0.7724   -0.9586    0.0000 C   0  0  2  0  0  0
   -1.4034   -0.3586    0.0000 N   0  0
    0.7345    0.3379    0.0000 C   0  0  1  0  0  0
   -0.0172    1.1931    0.0000 C   0  0
   -1.7828    0.0586    0.0000 C   0  0
   -1.1276    1.1793    0.0000 O   0  0
   -0.0897   -1.8586    0.0000 O   0  0
   -1.4379   -1.7000    0.0000 C   0  0
   -1.7828   -0.6897    0.0000 C   0  0
   -0.8414   -1.7000    0.0000 C   0  0
    1.0690   -0.2828    0.0000 C   0  0  2  0  0  0
    1.3310   -1.5207    0.0000 O   0  0
   -2.0448    0.0103    0.0000 C   0  0
    1.0931    0.9379    0.0000 C   0  0  2  0  0  0
    0.6310    1.4655    0.0000 C   0  0  1  0  0  0
   -1.7793    1.5483    0.0000 C   0  0
    0.4621   -2.3586    0.0000 C   0  0
   -1.0276   -2.3793    0.0000 O   0  0
    1.9379    0.1207    0.0000 C   0  0
    1.7103   -0.6552    0.0000 O   0  0
   -2.6897   -0.3586    0.0000 C   0  0
    2.3586    1.5655    0.0000 O   0  0
    1.3345    1.4690    0.0000 C   0  0  2  0  0  0
    2.9690    1.2172    0.0000 C   0  0
    1.7724    2.0690    0.0000 O   0  0
    1.4862    2.7517    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  1
  7 15  1  6
  7 16  1  0
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 14 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 29 31  1  0
 30 32  1  1
 32 33  1  0
  6  8  1  0
  9 15  1  0
 10 18  1  0
 12 16  1  0
 21 22  1  0
 26 30  1  0
M  END
> <Source_Id>
C08697

> <Synonyms>
Lycoctonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycoctonine

> <Canonical_Smiles>
CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14)OC

> <MMDid>
5712

> <Molecular_Formula>
C25H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.288304

$$$$

  SciTegic01210910582D

 45 51  0  0  0  0            999 V2000
   -1.2897   -0.1000    0.0000 C   0  0  1  0  0  0
   -1.2862   -0.8690    0.0000 C   0  0  1  0  0  0
   -0.7345    0.3448    0.0000 C   0  0  1  0  0  0
   -1.2966    0.6690    0.0000 C   0  0
   -1.9517    0.2828    0.0000 C   0  0  2  0  0  0
   -1.9517   -1.2483    0.0000 C   0  0  2  0  0  0
   -0.7138   -1.3276    0.0000 C   0  0  2  0  0  0
   -0.0276    0.1862    0.0000 C   0  0  1  0  0  0
   -0.8034    1.0655    0.0000 C   0  0
    0.0103   -1.1483    0.0000 C   0  0  2  0  0  0
   -2.2310   -0.5310    0.0000 N   0  0
   -2.6172   -0.1000    0.0000 C   0  0
   -1.9517    1.0517    0.0000 O   0  0
   -2.2621   -1.9103    0.0000 C   0  0
   -2.6172   -0.8655    0.0000 C   0  0  1  0  0  0
   -1.6517   -1.9103    0.0000 C   0  0
   -0.8759   -2.0724    0.0000 O   0  0
    0.3172   -0.4517    0.0000 C   0  0  1  0  0  0
    0.3414    0.8069    0.0000 C   0  0  2  0  0  0
   -0.1345    1.3517    0.0000 C   0  0  1  0  0  0
   -2.8931   -0.1483    0.0000 C   0  0
   -2.6138    1.4345    0.0000 C   0  0
   -3.2828   -1.2483    0.0000 O   0  0
   -1.6586   -2.6793    0.0000 O   0  0
   -0.3069   -2.5931    0.0000 C   0  0
    1.2103   -0.0379    0.0000 C   0  0  2  0  0  0
    0.9793   -0.8310    0.0000 O   0  0
    1.6448    1.4517    0.0000 O   0  0
    0.5862    1.3552    0.0000 C   0  0  2  0  0  0
    0.0241    2.0586    0.0000 O   0  0
   -2.2517   -3.0172    0.0000 C   0  0
    1.8828   -0.4138    0.0000 O   0  0
    0.9793   -1.6000    0.0000 C   0  0
    2.2759    1.0966    0.0000 C   0  0
    1.0414    1.9690    0.0000 O   0  0
    1.6414   -1.9828    0.0000 C   0  0
    0.3138   -1.9828    0.0000 O   0  0
    2.9000    1.4552    0.0000 C   0  0
    2.2759    0.3759    0.0000 O   0  0
    0.7414    2.6759    0.0000 C   0  0
    3.5207    1.0966    0.0000 C   0  0
    2.9000    2.1759    0.0000 C   0  0
    4.1448    1.4552    0.0000 C   0  0
    3.5207    2.5379    0.0000 C   0  0
    4.1448    2.1759    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  6
 10  4  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 19 28  1  6
 20 29  1  0
 20 30  1  1
 24 31  1  0
 26 32  1  6
 27 33  1  0
 28 34  1  0
 29 35  1  1
 33 36  1  0
 33 37  2  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 38 41  2  0
 38 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
  7 10  1  0
 10 18  1  0
 11 14  1  0
 12 15  1  0
 19 20  1  0
 26 29  1  0
 44 45  1  0
M  END
> <Source_Id>
C08698

> <Synonyms>
Mesaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesaconitine

> <Canonical_Smiles>
COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7

> <MMDid>
5713

> <Molecular_Formula>
C33H45NO11

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.299264

$$$$

  SciTegic01210910582D

 49 56  0  0  0  0            999 V2000
    0.2862    1.2897    0.0000 C   0  0  2  0  0  0
    0.2862    0.4931    0.0000 C   0  0  1  0  0  0
    0.2793    2.0759    0.0000 C   0  0
    0.8552    1.7448    0.0000 C   0  0  1  0  0  0
   -0.3931    1.6793    0.0000 C   0  0  2  0  0  0
   -0.3931    0.1034    0.0000 C   0  0  2  0  0  0
    0.8828    0.0241    0.0000 C   0  0  1  0  0  0
    1.6276    0.2034    0.0000 C   0  0  2  0  0  0
   -0.6793    0.8414    0.0000 N   0  0
    1.5862    1.5759    0.0000 C   0  0  1  0  0  0
    0.7897    2.4897    0.0000 C   0  0
   -1.0793    1.2897    0.0000 C   0  0
   -0.3931    2.4724    0.0000 O   0  0
   -0.7172   -0.5793    0.0000 C   0  0
   -1.0793    0.4966    0.0000 C   0  0
   -0.0897   -0.5793    0.0000 C   0  0
    0.7103   -0.7448    0.0000 O   0  0
    1.9379    0.9276    0.0000 C   0  0  2  0  0  0
    2.2172   -0.3172    0.0000 O   0  0
   -1.3931    1.2517    0.0000 C   0  0
    1.9690    2.2172    0.0000 C   0  0  2  0  0  0
    1.4724    2.7793    0.0000 C   0  0  1  0  0  0
   -1.0759    2.8655    0.0000 C   0  0
   -0.0931   -1.3690    0.0000 O   0  0
    1.2966   -1.2759    0.0000 C   0  0
    2.8621    1.3517    0.0000 C   0  0
    2.5207    0.3448    0.0000 O   0  0
   -2.1069    0.8414    0.0000 C   0  0
    3.3069    2.8862    0.0000 O   0  0
    2.2172    2.7828    0.0000 C   0  0  2  0  0  0
   -0.7034   -1.7172    0.0000 C   0  0
    3.9517    2.5172    0.0000 C   0  0
    2.6897    3.4172    0.0000 O   0  0
   -0.7069   -2.4241    0.0000 C   0  0
   -1.3138   -1.3621    0.0000 O   0  0
    2.3759    4.1379    0.0000 C   0  0
   -1.3172   -2.7690    0.0000 C   0  0
   -0.1034   -2.7759    0.0000 C   0  0
   -1.9241   -2.4138    0.0000 N   0  0
   -1.3241   -3.4690    0.0000 C   0  0
   -0.1069   -3.4793    0.0000 C   0  0
   -2.1276   -1.7345    0.0000 C   0  0
   -2.5035   -2.8103    0.0000 C   0  0
   -0.7172   -3.8310    0.0000 C   0  0
   -2.8276   -1.7241    0.0000 C   0  0
   -1.6965   -1.1724    0.0000 O   0  0
   -3.0621   -2.3862    0.0000 C   0  0  3  0  0  0
   -2.5207   -3.5138    0.0000 O   0  0
   -3.7345   -2.5897    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 39 43  1  0
 40 44  2  0
 42 45  1  0
 42 46  2  0
 43 47  1  0
 43 48  2  0
 47 49  1  4
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 41 44  1  0
 45 47  1  0
M  END
> <Source_Id>
C08699

> <Synonyms>
Methyllycaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyllycaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)CC(C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC)[C@@](O)([C@@H](OC)[C@H]25)C16)OC

> <MMDid>
5714

> <Molecular_Formula>
C37H50N2O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.346548

$$$$

  SciTegic01210910582D

 26 31  0  0  0  0            999 V2000
   -0.3828    0.0034    0.0000 C   0  0  1  0  0  0
    0.2552    0.3655    0.0000 C   0  0  1  0  0  0
   -0.3897    0.6034    0.0000 C   0  0
   -0.3828   -0.7414    0.0000 C   0  0  1  0  0  0
   -1.0103    0.3690    0.0000 C   0  0  2  0  0  0
    0.8966    0.0103    0.0000 C   0  0  1  0  0  0
    0.2517    1.1000    0.0000 C   0  0
    0.8966   -0.7414    0.0000 C   0  0  1  0  0  0
   -1.3448   -0.4103    0.0000 N   0  0
   -1.0103   -1.1172    0.0000 C   0  0  2  0  0  0
    0.2586   -1.1103    0.0000 C   0  0
   -1.6379    0.0034    0.0000 C   0  0
   -1.0207    1.0966    0.0000 O   0  0
    1.5345    0.3759    0.0000 C   0  0
    1.5172   -0.3552    0.0000 C   0  0  1  0  0  0
    0.8862    1.4724    0.0000 C   0  0  1  0  0  0
   -1.3483   -1.9103    0.0000 C   0  0
   -1.9724   -0.0517    0.0000 C   0  0
   -1.6379   -0.7414    0.0000 C   0  0
   -0.8241   -1.8172    0.0000 C   0  0
    1.5207    1.1069    0.0000 C   0  0  2  0  0  0
    2.1483    0.7483    0.0000 C   0  0
    1.7379   -1.1621    0.0000 O   0  0
    0.8862    2.2069    0.0000 O   0  0
   -2.6034   -0.4138    0.0000 C   0  0
    2.7724    1.1172    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  1
 21 14  1  6
 15 22  1  0
 15 23  1  1
 16 24  1  6
 18 25  1  0
 22 26  2  0
  6  8  1  0
  8 11  1  0
 10 17  1  6
 12 19  1  0
 16 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C08700

> <Synonyms>
Napelline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Napelline

> <Canonical_Smiles>
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H](C13)[C@@]56C[C@H]([C@@H](O)C[C@@H]45)C(=C)[C@H]6O

> <MMDid>
5715

> <Molecular_Formula>
C22H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.246044

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -0.6724   -0.0310    0.0000 C   0  0  2  0  0  0
   -1.3931   -0.4414    0.0000 C   0  0  2  0  0  0
    0.0414   -0.4483    0.0000 C   0  0  1  0  0  0
   -0.6655    0.7966    0.0000 C   0  0
   -1.3966   -1.2690    0.0000 C   0  0  2  0  0  0
   -2.1103   -0.0276    0.0000 C   0  0
   -1.4000    0.3897    0.0000 C   0  0
    0.0414   -1.2759    0.0000 C   0  0  2  0  0  0
    0.7621   -0.0448    0.0000 C   0  0  2  0  0  0
    0.0552    1.2034    0.0000 C   0  0
   -2.1103   -1.6862    0.0000 C   0  0  2  0  0  0
   -0.6793   -1.6897    0.0000 C   0  0
   -2.8241   -0.4414    0.0000 C   0  0
    0.7552   -1.6897    0.0000 O   0  0
    0.7690    0.7828    0.0000 C   0  0
    1.4759   -0.4552    0.0000 C   0  0
   -2.8241   -1.2690    0.0000 C   0  0  2  0  0  0
   -2.1138   -2.5103    0.0000 C   0  0
   -2.7000   -2.2690    0.0000 C   0  0
    1.4862    1.1931    0.0000 C   0  0
   -3.5448   -1.6828    0.0000 O   0  0
   -1.3966   -2.9241    0.0000 O   0  0
    1.4897    2.0172    0.0000 C   0  0
    2.2069    2.4310    0.0000 O   0  0
    0.7690    2.4310    0.0000 O   0  0
    2.9241    2.0207    0.0000 C   0  0
    3.6379    2.4345    0.0000 C   0  0
    4.3552    2.0241    0.0000 N   0  0
    5.0690    2.4379    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
  9 15  1  0
  9 16  1  6
 11 17  1  0
 11 18  1  1
 11 19  1  6
 15 20  2  0
 17 21  1  1
 18 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  8 12  1  0
 10 15  1  0
 13 17  1  0
M  END
> <Source_Id>
C08701

> <Synonyms>
Norerythrostachaldine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norerythrostachaldine

> <Canonical_Smiles>
CNCCOC(=O)\C=C\1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C

> <MMDid>
5716

> <Molecular_Formula>
C23H37NO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.267174

$$$$

  SciTegic01210910582D

 51 58  0  0  0  0            999 V2000
    0.1207    1.1966    0.0000 C   0  0  2  0  0  0
    0.1207    0.4000    0.0000 C   0  0  1  0  0  0
    0.1138    1.9828    0.0000 C   0  0
    0.6897    1.6517    0.0000 C   0  0  1  0  0  0
   -0.5586    1.5862    0.0000 C   0  0  2  0  0  0
   -0.5586    0.0103    0.0000 C   0  0  2  0  0  0
    0.7172   -0.0690    0.0000 C   0  0  1  0  0  0
    1.4586    0.1103    0.0000 C   0  0  2  0  0  0
   -0.8448    0.7483    0.0000 N   0  0
    1.4207    1.4828    0.0000 C   0  0  1  0  0  0
    0.6241    2.3966    0.0000 C   0  0
   -1.2448    1.1966    0.0000 C   0  0
   -0.5586    2.3793    0.0000 O   0  0
   -0.8828   -0.6724    0.0000 C   0  0
   -1.2448    0.4034    0.0000 C   0  0
   -0.2552   -0.6724    0.0000 C   0  0
    0.5448   -0.8379    0.0000 O   0  0
    1.7724    0.8345    0.0000 C   0  0  2  0  0  0
    2.0517   -0.4103    0.0000 O   0  0
   -1.5586    1.1621    0.0000 C   0  0
    1.8035    2.1241    0.0000 C   0  0  2  0  0  0
    1.3069    2.6862    0.0000 C   0  0  1  0  0  0
   -1.2414    2.7724    0.0000 C   0  0
   -0.2586   -1.4621    0.0000 O   0  0
    1.1310   -1.3690    0.0000 C   0  0
    2.6966    1.2586    0.0000 C   0  0
    2.3517    0.2517    0.0000 O   0  0
   -2.2724    0.7483    0.0000 C   0  0
    3.1414    2.7931    0.0000 O   0  0
    2.0517    2.6897    0.0000 C   0  0  2  0  0  0
   -0.8690   -1.8103    0.0000 C   0  0
    3.7862    2.4241    0.0000 C   0  0
    2.5241    3.3241    0.0000 O   0  0
   -0.8724   -2.5172    0.0000 C   0  0
   -1.4793   -1.4552    0.0000 O   0  0
    4.4276    2.8034    0.0000 C   0  0
    3.7828    1.6862    0.0000 O   0  0
    2.2103    4.0448    0.0000 C   0  0
   -1.4828   -2.8621    0.0000 C   0  0
   -0.2690   -2.8690    0.0000 C   0  0
   -2.0897   -2.5069    0.0000 N   0  0
   -1.4897   -3.5621    0.0000 C   0  0
   -0.2724   -3.5724    0.0000 C   0  0
   -2.2931   -1.8276    0.0000 C   0  0
   -2.6690   -2.9035    0.0000 C   0  0
   -0.8828   -3.9241    0.0000 C   0  0
   -2.9931   -1.8172    0.0000 C   0  0
   -1.8621   -1.2655    0.0000 O   0  0
   -3.2276   -2.4793    0.0000 C   0  0  2  0  0  0
   -2.6862   -3.6069    0.0000 O   0  0
   -3.9103   -2.6552    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 34 39  2  0
 34 40  1  0
 39 41  1  0
 39 42  1  0
 40 43  2  0
 41 44  1  0
 41 45  1  0
 42 46  2  0
 44 47  1  0
 44 48  2  0
 45 49  1  0
 45 50  2  0
 49 51  1  1
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 43 46  1  0
 47 49  1  0
M  END
> <Source_Id>
C08702

> <Synonyms>
Nudicauline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nudicauline

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C@@]56[C@@H]7C[C@@H]8[C@H](C[C@@](O)([C@H]7[C@H]8OC(=O)C)[C@@](O)([C@@H](OC)[C@H]25)C16)OC

> <MMDid>
5717

> <Molecular_Formula>
C38H50N2O11

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
710.341463

$$$$

  SciTegic01210910582D

 28 33  0  0  0  0            999 V2000
   -0.6379    0.2103    0.0000 C   0  0  2  0  0  0
    0.0172    0.5931    0.0000 C   0  0  1  0  0  0
   -0.6379   -0.5552    0.0000 C   0  0  1  0  0  0
   -0.6483    0.9621    0.0000 C   0  0  3  0  0  0
   -1.2931    0.5931    0.0000 C   0  0
    0.6793    0.2172    0.0000 C   0  0  2  0  0  0
    0.0138    1.3517    0.0000 C   0  0
   -1.2931   -0.9483    0.0000 C   0  0  2  0  0  0
    0.0207   -0.9345    0.0000 C   0  0
   -1.6414   -0.2138    0.0000 N   0  0
   -1.3000    1.3414    0.0000 O   0  0
   -1.9483    0.2103    0.0000 C   0  0
    1.3276   -0.1586    0.0000 C   0  0  1  0  0  0
    1.3379    0.6000    0.0000 C   0  0
    0.6828   -0.5552    0.0000 C   0  0
    0.6690    1.7379    0.0000 C   0  0
   -1.6414   -1.7690    0.0000 C   0  0
   -1.9483   -0.5552    0.0000 C   0  0
   -1.1000   -1.6724    0.0000 C   0  0
   -2.2517    0.1034    0.0000 C   0  0
   -2.2483    0.8586    0.0000 C   0  0
    1.9793    0.9862    0.0000 C   0  0
    1.9759   -0.5345    0.0000 O   0  0
    1.3310    1.3586    0.0000 C   0  0  2  0  0  0
    2.6276    1.3655    0.0000 C   0  0
    1.9759   -1.2828    0.0000 C   0  0
    2.6276   -1.6552    0.0000 C   0  0
    1.3207   -1.6552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  4
  5 12  1  0
  6 13  1  0
  6 14  1  6
  6 15  1  0
  7 16  1  0
  8 17  1  6
  8 18  1  0
  8 19  1  1
 10 20  1  0
 11 21  1  0
 13 22  1  0
 13 23  1  1
 24 14  1  6
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
  9 15  1  0
 10 17  1  0
 12 18  1  0
 16 24  1  0
 20 21  1  0
 22 24  1  0
M  END
> <Source_Id>
C08703

> <Synonyms>
Ovatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ovatine

> <Canonical_Smiles>
CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@@]1(CC[C@@H]4[C@@]5(C)CCC[C@@]34C6OCCN6C5)C2

> <MMDid>
5718

> <Molecular_Formula>
C24H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.261694

$$$$

  SciTegic01210910582D

 49 55  0  0  0  0            999 V2000
   -1.5586   -0.3345    0.0000 C   0  0  2  0  0  0
   -1.5586   -1.1103    0.0000 C   0  0  1  0  0  0
   -1.5690    0.4379    0.0000 C   0  0
   -0.9966    0.1103    0.0000 C   0  0  1  0  0  0
   -2.2241    0.0517    0.0000 C   0  0  2  0  0  0
   -2.2241   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.9724   -1.5759    0.0000 C   0  0  2  0  0  0
   -0.2448   -1.4000    0.0000 C   0  0  2  0  0  0
   -2.5069   -0.7724    0.0000 N   0  0
   -0.2828   -0.0483    0.0000 C   0  0  1  0  0  0
   -1.0621    0.8414    0.0000 C   0  0
   -2.8966   -0.3345    0.0000 C   0  0
   -2.2241    0.8276    0.0000 O   0  0
   -2.5414   -2.1690    0.0000 C   0  0
   -2.8966   -1.1103    0.0000 C   0  0  1  0  0  0
   -1.9207   -2.1690    0.0000 C   0  0
   -1.1379   -2.3310    0.0000 O   0  0
    0.0655   -0.6931    0.0000 C   0  0  2  0  0  0
   -3.1793   -0.3862    0.0000 C   0  0
    0.0897    0.5759    0.0000 C   0  0  2  0  0  0
   -0.3897    1.1276    0.0000 C   0  0  1  0  0  0
   -2.8931    1.2172    0.0000 C   0  0
   -3.5690   -1.5000    0.0000 O   0  0
   -1.9276   -2.9414    0.0000 O   0  0
   -0.5621   -2.8517    0.0000 C   0  0
    0.9655   -0.2724    0.0000 C   0  0
    0.7310   -1.0759    0.0000 O   0  0
   -3.8448   -0.7724    0.0000 C   0  0
    1.4103    1.2345    0.0000 O   0  0
    0.3414    1.1310    0.0000 C   0  0  2  0  0  0
   -0.2276    1.8448    0.0000 O   0  0
   -2.5276   -3.2793    0.0000 C   0  0
    0.7310   -1.8517    0.0000 C   0  0
    2.0448    0.8724    0.0000 C   0  0
    0.7966    1.7552    0.0000 O   0  0
    1.4069   -2.2414    0.0000 C   0  0
    0.0586   -2.2379    0.0000 O   0  0
    2.6690    1.2345    0.0000 C   0  0
    2.0448    0.1414    0.0000 O   0  0
    0.4966    2.4690    0.0000 C   0  0
    2.6690    1.9586    0.0000 C   0  0
    3.3000    0.8724    0.0000 C   0  0
    3.3000    2.3241    0.0000 C   0  0
    3.9345    1.2345    0.0000 C   0  0
    3.9310    1.9586    0.0000 C   0  0
    3.2966    3.0483    0.0000 O   0  0
    4.5517    2.3241    0.0000 O   0  0
    3.9241    3.4069    0.0000 C   0  0
    5.1759    1.9586    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  6
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 19 28  1  0
 20 29  1  6
 21 30  1  0
 21 31  1  1
 24 32  1  0
 27 33  1  0
 29 34  1  0
 30 35  1  1
 33 36  1  0
 33 37  2  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 38 41  1  0
 38 42  2  0
 41 43  2  0
 42 44  1  0
 43 45  1  0
 43 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 20 21  1  0
 26 30  1  0
 44 45  2  0
M  END
> <Source_Id>
C08704

> <Synonyms>
Pseudoaconitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pseudoaconitine

> <Canonical_Smiles>
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccc(OC)c(OC)c7)[C@@H]([C@H](OC)[C@H]23)C14)OC

> <MMDid>
5719

> <Molecular_Formula>
C36H51NO12

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.341129

$$$$

  SciTegic01210910582D

 35 40  0  0  0  0            999 V2000
    1.4241    0.3103    0.0000 C   0  0  1  0  0  0
    0.5138    0.5414    0.0000 C   0  0  2  0  0  0
    1.4241   -0.4966    0.0000 C   0  0  1  0  0  0
    1.4310    1.1207    0.0000 O   0  0
    2.1172    0.7172    0.0000 C   0  0  1  0  0  0
    0.0724   -0.1345    0.0000 C   0  0  2  0  0  0
    0.0103    1.1690    0.0000 C   0  0  1  0  0  0
   -0.2621    0.3310    0.0000 O   0  0
    0.6414   -0.7000    0.0000 C   0  0  1  0  0  0
    2.1172   -0.9000    0.0000 C   0  0
    1.4310   -1.3069    0.0000 O   0  0
    0.7138    1.5724    0.0000 C   0  0  2  0  0  0
    2.8207    0.3103    0.0000 C   0  0  2  0  0  0
    2.1241    1.5241    0.0000 O   0  0
   -0.7034    0.0793    0.0000 C   0  0  1  0  0  0
    0.0793   -0.9379    0.0000 O   0  0
   -0.7414    0.8793    0.0000 C   0  0  2  0  0  0
    0.0172    1.9793    0.0000 C   0  0
    0.8517    0.0828    0.0000 C   0  0
    0.6483   -1.5103    0.0000 C   0  0
    2.8207   -0.4966    0.0000 C   0  0
    0.7172    2.3828    0.0000 O   0  0
    3.5207    0.7172    0.0000 C   0  0
   -1.4000   -0.3207    0.0000 O   0  0
   -1.5448    0.8828    0.0000 C   0  0
   -0.9483    1.6655    0.0000 O   0  0
   -1.4000   -1.1276    0.0000 C   0  0
   -1.9448    1.5828    0.0000 C   0  0
   -2.1172    0.3103    0.0000 C   0  0
   -2.0931   -1.5241    0.0000 C   0  0
   -0.6966   -1.5276    0.0000 O   0  0
   -2.3448   -2.2966    0.0000 C   0  0
   -2.7483   -1.0517    0.0000 N   0  0
   -3.1517   -2.2966    0.0000 C   0  0
   -3.4069   -1.5241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
  3 11  1  1
  4 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  0
  7 18  1  1
  9 19  1  6
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  1
 15 24  1  6
 17 25  1  6
 17 26  1  1
 24 27  1  0
 25 28  1  0
 25 29  1  0
 27 30  1  0
 27 31  2  0
 30 32  2  0
 30 33  1  0
 32 34  1  0
 33 35  1  0
  6  9  1  0
  7 12  1  0
 12 19  1  6
 13 21  1  0
 15 17  1  0
 34 35  2  0
M  END
> <Source_Id>
C08705

> <Synonyms>
Ryanodine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ryanodine

> <Canonical_Smiles>
CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C

> <MMDid>
5720

> <Molecular_Formula>
C25H35NO9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.231184

$$$$

  SciTegic01210910582D

 51 57  0  0  0  0            999 V2000
    0.4690    1.3690    0.0000 C   0  0  2  0  0  0
    0.4690    0.5724    0.0000 C   0  0  1  0  0  0
    0.4621    2.1552    0.0000 C   0  0
    1.0379    1.8241    0.0000 C   0  0  1  0  0  0
   -0.2103    1.7586    0.0000 C   0  0  2  0  0  0
   -0.2103    0.1828    0.0000 C   0  0  2  0  0  0
    1.0655    0.1034    0.0000 C   0  0  1  0  0  0
    1.8103    0.2862    0.0000 C   0  0  2  0  0  0
   -0.4966    0.9207    0.0000 N   0  0
    1.7690    1.6552    0.0000 C   0  0  1  0  0  0
    0.9724    2.5690    0.0000 C   0  0
   -0.8966    1.3690    0.0000 C   0  0
   -0.2103    2.5517    0.0000 O   0  0
   -0.5345   -0.5000    0.0000 C   0  0
   -0.8966    0.5759    0.0000 C   0  0
    0.0931   -0.5000    0.0000 C   0  0
    0.8931   -0.6655    0.0000 O   0  0
    2.1207    1.0069    0.0000 C   0  0  2  0  0  0
    2.2759   -0.3483    0.0000 O   0  0
   -1.2103    1.3345    0.0000 C   0  0
    2.1517    2.2966    0.0000 C   0  0  2  0  0  0
    1.6552    2.8586    0.0000 C   0  0  1  0  0  0
   -0.8931    2.9448    0.0000 C   0  0
    0.0897   -1.2897    0.0000 O   0  0
    1.4793   -1.1966    0.0000 C   0  0
    3.0448    1.4310    0.0000 C   0  0
    2.8034    0.6138    0.0000 O   0  0
   -1.9241    0.9207    0.0000 C   0  0
    3.4897    2.9655    0.0000 O   0  0
    2.4000    2.8621    0.0000 C   0  0  2  0  0  0
   -0.5207   -1.6379    0.0000 C   0  0
    3.6241    0.6172    0.0000 C   0  0
    4.1345    2.5966    0.0000 C   0  0
    2.8724    3.4966    0.0000 O   0  0
   -0.5241   -2.3448    0.0000 C   0  0
   -1.1310   -1.2828    0.0000 O   0  0
    2.5586    4.2172    0.0000 C   0  0
   -1.1345   -2.6897    0.0000 C   0  0
    0.0793   -2.6966    0.0000 C   0  0
   -1.7414   -2.3345    0.0000 N   0  0
   -1.1414   -3.3897    0.0000 C   0  0
    0.0759   -3.4000    0.0000 C   0  0
   -2.3483   -2.6793    0.0000 C   0  0
   -0.5345   -3.7517    0.0000 C   0  0
   -2.9517   -2.3276    0.0000 C   0  0
   -2.3517   -3.3759    0.0000 O   0  0
   -3.5586   -2.6759    0.0000 C   0  0
   -4.1621   -2.3241    0.0000 C   0  0
   -4.7655   -2.6724    0.0000 O   0  0
   -4.1655   -1.6241    0.0000 O   0  0
   -5.3690   -2.3207    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 27 32  1  0
 29 33  1  0
 30 34  1  1
 31 35  1  0
 31 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  2  0
 40 43  1  0
 41 44  2  0
 43 45  1  0
 43 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 49 51  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
 42 44  1  0
M  END
> <Source_Id>
C08706

> <Synonyms>
Septentrionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Septentrionine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]45[C@@H]6C[C@@H]7[C@H](C[C@@](OC)([C@H]6[C@H]7OC)[C@@](O)([C@@H](OC)[C@H]24)C15)OC

> <MMDid>
5721

> <Molecular_Formula>
C38H54N2O11

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.372763

$$$$

  SciTegic01210910582D

 26 31  0  0  0  0            999 V2000
   -0.3931   -0.0034    0.0000 C   0  0  1  0  0  0
    0.2483    0.3655    0.0000 C   0  0  1  0  0  0
   -0.4000    0.7345    0.0000 C   0  0
   -0.3966   -0.7379    0.0000 C   0  0  1  0  0  0
   -1.0241    0.3655    0.0000 C   0  0  2  0  0  0
    0.8724   -0.0103    0.0000 C   0  0  1  0  0  0
    0.2586    1.0897    0.0000 C   0  0
    0.8793   -0.7414    0.0000 C   0  0  1  0  0  0
   -1.2586   -0.3724    0.0000 N   0  0
   -1.0241   -1.1069    0.0000 C   0  0  2  0  0  0
    0.2414   -1.1103    0.0000 C   0  0
   -1.6655   -0.0034    0.0000 C   0  0
   -1.0310    1.1035    0.0000 O   0  0
    1.5103    0.3483    0.0000 C   0  0
    1.5103   -0.3759    0.0000 C   0  0  1  0  0  0
    0.8897    1.4483    0.0000 C   0  0
   -1.4000   -1.7379    0.0000 C   0  0
   -1.8897   -0.0069    0.0000 C   0  0
   -1.6655   -0.7345    0.0000 C   0  0
   -0.8414   -1.8138    0.0000 C   0  0
    1.5207    1.0793    0.0000 C   0  0  2  0  0  0
    2.1517    0.7103    0.0000 C   0  0
    1.7207   -1.1759    0.0000 O   0  0
    0.8828    2.1862    0.0000 O   0  0
   -2.5276   -0.3724    0.0000 C   0  0
    2.8621    0.9069    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  1
 21 14  1  6
 15 22  1  0
 15 23  1  1
 16 24  2  0
 18 25  1  0
 22 26  2  0
  6  8  1  0
  8 11  1  0
 10 17  1  6
 12 19  1  0
 16 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C08707

> <Synonyms>
Songorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Songorine

> <Canonical_Smiles>
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H](C13)[C@@]56C[C@H](C(=O)C[C@@H]45)C(=C)[C@H]6O

> <MMDid>
5722

> <Molecular_Formula>
C22H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.230394

$$$$

  SciTegic01210910582D

 23 29  0  0  0  0            999 V2000
   -0.4172    0.0138    0.0000 C   0  0  1  0  0  0
   -0.4172   -0.7345    0.0000 C   0  0  2  0  0  0
    0.2345    0.3862    0.0000 C   0  0  1  0  0  0
   -0.4655    0.6655    0.0000 C   0  0
   -1.0621    0.3897    0.0000 C   0  0
    0.2276   -1.1138    0.0000 C   0  0  2  0  0  0
   -1.0621   -1.1103    0.0000 C   0  0  2  0  0  0
    0.8828    0.0034    0.0000 C   0  0  2  0  0  0
    0.2414    1.1345    0.0000 C   0  0
    0.4966    0.6621    0.0000 C   0  0
   -1.1000   -0.0828    0.0000 N   0  0
   -1.7138    0.0138    0.0000 C   0  0
    0.8828   -0.7414    0.0000 C   0  0
    0.2207   -1.9483    0.0000 O   0  0
   -1.3069   -1.8379    0.0000 C   0  0
   -1.7138   -0.7345    0.0000 C   0  0
   -0.8759   -1.8379    0.0000 C   0  0
    1.5310    0.3793    0.0000 C   0  0
    0.8966    1.5035    0.0000 C   0  0  2  0  0  0
   -0.4138    1.5103    0.0000 O   0  0
    1.2207    0.8621    0.0000 C   0  0
    1.5379    1.1241    0.0000 C   0  0
    2.1862    1.5000    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  6
  7 16  1  0
  7 17  1  1
  8 18  1  0
  9 19  1  0
  9 20  2  0
 10 21  1  0
 18 22  1  0
 22 23  2  0
  6 11  1  0
  8 10  1  6
  8 13  1  0
 11 15  1  0
 12 16  1  0
 19 21  1  6
 19 22  1  0
M  END
> <Source_Id>
C08708

> <Synonyms>
Spiradine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spiradine A

> <Canonical_Smiles>
C[C@@]12CCC[C@]34C5C6C[C@@H]7C(=C)C[C@@]6(C[C@](O)([C@H]13)N5C2)[C@H]4C7=O

> <MMDid>
5723

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210910582D

 29 35  0  0  0  0            999 V2000
   -0.5103    0.2241    0.0000 C   0  0  2  0  0  0
    0.1690    0.6138    0.0000 C   0  0  1  0  0  0
   -0.5138   -0.5586    0.0000 C   0  0  1  0  0  0
   -0.5172    1.0069    0.0000 C   0  0  2  0  0  0
   -1.1862    0.6172    0.0000 C   0  0
    0.8379    0.2172    0.0000 C   0  0  2  0  0  0
    0.1759    1.3897    0.0000 C   0  0
   -1.1862   -0.9448    0.0000 C   0  0  2  0  0  0
    0.1621   -0.9483    0.0000 C   0  0
   -1.4931   -0.2379    0.0000 N   0  0
    0.2828   -0.0034    0.0000 O   0  0
   -1.8655    0.2241    0.0000 C   0  0
    0.8379   -0.5655    0.0000 C   0  0  1  0  0  0
    1.5172    0.6034    0.0000 C   0  0  2  0  0  0
    0.4448    0.9000    0.0000 C   0  0
    0.8517    1.7759    0.0000 C   0  0  1  0  0  0
   -1.4931   -1.5414    0.0000 C   0  0  2  0  0  0
   -1.8655   -0.5586    0.0000 C   0  0
   -0.9862   -1.7000    0.0000 C   0  0
   -2.2724   -0.2379    0.0000 C   0  0
    1.5241    1.3828    0.0000 C   0  0
    2.1897    0.2138    0.0000 O   0  0
    1.1966    1.1035    0.0000 C   0  0
   -2.2724   -1.5379    0.0000 O   0  0
   -2.6690   -0.9138    0.0000 C   0  0
    2.0759    1.9379    0.0000 C   0  0
    2.1897   -0.5621    0.0000 C   0  0
    2.8655   -0.9517    0.0000 C   0  0
    1.5103   -0.9517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  0
  8 18  1  1
  8 19  1  1
 10 20  1  0
 14 21  1  0
 14 22  1  6
 15 23  1  0
 17 24  1  1
 20 25  1  0
 21 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  2  0
  9 13  1  0
 10 17  1  0
 13 11  1  6
 12 18  1  0
 16 21  1  0
 16 23  1  6
 24 25  1  0
M  END
> <Source_Id>
C08709

> <Synonyms>
Spiramine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spiramine A

> <Canonical_Smiles>
CC(=O)O[C@H]1C(=C)[C@H]2CC[C@@]13[C@H]4C[C@@H]5[C@@]6(C)CCC[C@]5([C@@H]3C2)[C@@H](O4)N7CCO[C@H]67

> <MMDid>
5724

> <Molecular_Formula>
C24H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.240959

$$$$

  SciTegic01210910582D

 26 32  0  0  0  0            999 V2000
   -0.1759    0.2172    0.0000 C   0  0  1  0  0  0
    0.5103    0.6069    0.0000 C   0  0  1  0  0  0
   -0.1862    0.9276    0.0000 C   0  0  1  0  0  0
   -0.1793   -0.5724    0.0000 C   0  0  1  0  0  0
   -0.8586    0.6138    0.0000 C   0  0
    1.1931    0.2103    0.0000 C   0  0  2  0  0  0
    0.5172    1.4000    0.0000 C   0  0
    0.5034   -0.1759    0.0000 O   0  0
    0.7931    0.9000    0.0000 C   0  0
   -1.1759   -0.2517    0.0000 N   0  0
   -0.8586   -0.9724    0.0000 C   0  0  2  0  0  0
    0.5034   -0.9724    0.0000 C   0  0
   -1.5517    0.2172    0.0000 C   0  0
    1.1931   -0.5793    0.0000 C   0  0
    1.8793    0.6000    0.0000 C   0  0
    1.2069    1.7897    0.0000 C   0  0  2  0  0  0
    1.5552    1.1138    0.0000 C   0  0
   -1.1759   -1.5793    0.0000 C   0  0  3  0  0  0
   -1.9690   -0.2517    0.0000 C   0  0
   -1.5517   -0.5724    0.0000 C   0  0
   -0.6621   -1.7345    0.0000 C   0  0
    0.4966   -1.7655    0.0000 O   0  0
    1.8862    1.3862    0.0000 C   0  0
   -1.9690   -1.5724    0.0000 O   0  0
   -2.3690   -0.9379    0.0000 C   0  0
    2.4517    1.9552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  1  6
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  1
 11 21  1  1
 12 22  2  0
 15 23  2  0
 18 24  1  4
 19 25  1  0
 23 26  1  0
  6  9  1  6
 11 18  1  0
 12 14  1  0
 13 20  1  0
 16 17  1  6
 16 23  1  0
 24 25  1  0
M  END
> <Source_Id>
C08710

> <Synonyms>
Spirasine I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spirasine I

> <Canonical_Smiles>
CC1=C[C@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@]46[C@@H](C2C[C@H]1C[C@]36O)N7CCOC57

> <MMDid>
5725

> <Molecular_Formula>
C22H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.214744

$$$$

  SciTegic01210910582D

 26 32  0  0  0  0            999 V2000
   -0.1517    0.1414    0.0000 C   0  0  2  0  0  0
   -0.1586    0.8517    0.0000 C   0  0  1  0  0  0
    0.5414    0.5345    0.0000 C   0  0  1  0  0  0
   -0.1552   -0.6517    0.0000 C   0  0  1  0  0  0
   -0.8379    0.5379    0.0000 C   0  0
    0.8138    0.8241    0.0000 C   0  0
   -1.1448   -0.3241    0.0000 N   0  0
    1.2172    0.1345    0.0000 C   0  0  2  0  0  0
    0.5414    1.3276    0.0000 C   0  0
   -0.8379   -1.0483    0.0000 C   0  0  2  0  0  0
    0.5345   -1.0517    0.0000 C   0  0
   -1.5241    0.1414    0.0000 C   0  0
    1.5793    1.0345    0.0000 C   0  0
   -1.1448   -1.6552    0.0000 C   0  0  3  0  0  0
   -1.9414   -0.3241    0.0000 C   0  0
    1.2172   -0.6586    0.0000 C   0  0
    1.9069    0.5241    0.0000 C   0  0
    1.2276    1.7138    0.0000 C   0  0  2  0  0  0
   -0.1448    1.7207    0.0000 O   0  0
   -1.5241   -0.6517    0.0000 C   0  0
   -0.6379   -1.8138    0.0000 C   0  0
    0.5241   -1.8414    0.0000 O   0  0
   -1.9414   -1.6517    0.0000 O   0  0
   -2.3414   -1.0103    0.0000 C   0  0
    1.9138    1.3172    0.0000 C   0  0
    2.4724    1.8793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  2  0
 10 20  1  1
 10 21  1  1
 11 22  2  0
 14 23  1  4
 15 24  1  0
 17 25  1  0
 25 26  2  0
  8  6  1  6
 10 14  1  0
 11 16  1  0
 12 20  1  0
 18 13  1  6
 18 25  1  0
 23 24  1  0
M  END
> <Source_Id>
C08711

> <Synonyms>
Spiredine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spiredine

> <Canonical_Smiles>
C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N7CCOC27

> <MMDid>
5726

> <Molecular_Formula>
C22H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.199094

$$$$

  SciTegic01210910582D

 45 57  0  0  0  0            999 V2000
    1.6586   -0.1483    0.0000 C   0  0  1  0  0  0
    0.9690    0.2517    0.0000 C   0  0  2  0  0  0
    1.7759    0.8172    0.0000 C   0  0
    2.3448    0.2483    0.0000 C   0  0  1  0  0  0
    1.6552   -0.9448    0.0000 C   0  0
    0.9690    1.0483    0.0000 C   0  0  2  0  0  0
    0.2793   -0.1448    0.0000 O   0  0
    1.3690    0.3552    0.0000 C   0  0
    2.3483    1.0414    0.0000 C   0  0
    0.9690   -1.3448    0.0000 C   0  0
    1.6586    1.4379    0.0000 C   0  0
    0.2862    1.4483    0.0000 C   0  0
    0.2759   -0.9448    0.0000 C   0  0  2  0  0  0
    1.6655    2.2310    0.0000 C   0  0
    0.2931    2.2448    0.0000 C   0  0
   -0.4103   -0.5414    0.0000 C   0  0  2  0  0  0
    0.2724   -1.7414    0.0000 C   0  0
    0.9828    2.6345    0.0000 C   0  0
    2.3552    2.6172    0.0000 C   0  0
   -1.1069   -0.9345    0.0000 C   0  0
   -0.0621   -1.2276    0.0000 C   0  0
   -0.4241   -2.1414    0.0000 C   0  0  1  0  0  0
    0.9966    3.4276    0.0000 C   0  0  1  0  0  0
    2.3655    3.4069    0.0000 C   0  0  2  0  0  0
   -1.1138   -1.7310    0.0000 C   0  0  2  0  0  0
   -0.8310   -1.4414    0.0000 C   0  0
   -0.4241   -2.9379    0.0000 C   0  0
    1.6862    3.8138    0.0000 C   0  0
    0.9897    4.2310    0.0000 C   0  0
    0.2966    3.8310    0.0000 C   0  0
    2.3586    4.2103    0.0000 C   0  0
   -1.8069   -2.1310    0.0000 C   0  0  1  0  0  0
   -1.8138   -1.3276    0.0000 C   0  0
   -1.1207   -3.3345    0.0000 C   0  0
    1.6759    4.6345    0.0000 N   0  0
   -1.8103   -2.9310    0.0000 C   0  0  2  0  0  0
   -2.5000   -1.7276    0.0000 C   0  0
   -2.8138   -2.6034    0.0000 N   0  0
    1.6724    5.4345    0.0000 C   0  0
   -2.5000   -3.3310    0.0000 C   0  0  2  0  0  0
   -3.1931   -2.1310    0.0000 C   0  0
   -2.8138   -3.9414    0.0000 C   0  0
   -3.9345   -2.6448    0.0000 C   0  0
   -3.1931   -2.9310    0.0000 C   0  0
   -2.3000   -4.1034    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 13  7  1  1
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  1  0
 18 23  1  0
 19 24  1  0
 25 20  1  6
 21 26  1  0
 22 27  1  0
 23 28  1  1
 23 29  1  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 26 33  1  0
 27 34  1  0
 29 35  1  0
 32 36  1  0
 32 37  1  0
 33 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 38 43  1  0
 40 44  1  0
 40 45  1  1
  4  3  1  6
  6  8  1  6
  9 11  2  0
 13 10  1  6
 15 18  1  0
 22 25  1  0
 22 26  1  6
 24 28  1  1
 31 35  1  0
 32 33  1  6
 36 34  1  6
 40 42  1  6
 41 44  1  0
M  END
> <Source_Id>
C08712

> <Synonyms>
Staphidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Staphidine

> <Canonical_Smiles>
CN1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]67CC[C@@]8(C[C@@]9%10CC[C@@H]%11[C@@]%12(C)CCC[C@@]%11%13[C@@H]9C[C@@H]8CC%10C%13N(C)C%12)O[C@@H]57)[C@@](C)(C2)C1

> <MMDid>
5727

> <Molecular_Formula>
C42H58N2O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.454913

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
   -0.2897    0.0000    0.0000 C   0  0  2  0  0  0
   -0.2897   -0.7379    0.0000 C   0  0  1  0  0  0
   -0.3000    0.7379    0.0000 C   0  0
    0.2414    0.4241    0.0000 C   0  0  1  0  0  0
   -0.9241    0.3724    0.0000 C   0  0  2  0  0  0
   -0.9241   -1.1069    0.0000 C   0  0  2  0  0  0
    0.2655   -1.1759    0.0000 C   0  0
    0.9552   -1.0103    0.0000 C   0  0  2  0  0  0
   -1.1931   -0.4138    0.0000 N   0  0
    0.9241    0.2759    0.0000 C   0  0  1  0  0  0
    0.1793    1.1207    0.0000 C   0  0
   -1.5655    0.0000    0.0000 C   0  0
   -0.9241    1.1069    0.0000 O   0  0
   -1.2276   -1.7414    0.0000 C   0  0
   -1.5655   -0.7379    0.0000 C   0  0
   -0.6345   -1.7414    0.0000 C   0  0
    1.2552   -0.3379    0.0000 C   0  0  2  0  0  0
   -1.8310   -0.0483    0.0000 C   0  0
    1.2793    0.8690    0.0000 C   0  0  2  0  0  0
    0.8207    1.3931    0.0000 C   0  0  1  0  0  0
   -1.5621    1.4759    0.0000 C   0  0
   -0.6379   -2.4345    0.0000 O   0  0
    2.1138    0.0586    0.0000 C   0  0
    1.8897   -0.7034    0.0000 O   0  0
   -2.4655   -0.4138    0.0000 C   0  0
    2.5310    1.4931    0.0000 O   0  0
    1.5138    1.3966    0.0000 C   0  0  2  0  0  0
   -1.2414   -2.7828    0.0000 C   0  0
    1.9483    1.9897    0.0000 O   0  0
    1.6621    2.6690    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  8 17  1  0
  9 18  1  0
 10 19  1  0
 20 11  1  6
 13 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  1
 18 25  1  0
 19 26  1  6
 20 27  1  0
 22 28  1  0
 27 29  1  1
 29 30  1  0
  7  8  1  0
  9 14  1  0
 10 17  1  0
 12 15  1  0
 19 20  1  0
 23 27  1  0
M  END
> <Source_Id>
C08713

> <Synonyms>
Talatizamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Talatizamine

> <Canonical_Smiles>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14

> <MMDid>
5728

> <Molecular_Formula>
C24H39NO5

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.282824

$$$$

  SciTegic01210910582D

 27 32  0  0  0  0            999 V2000
   -0.0448    0.1207    0.0000 C   0  0  1  0  0  0
    0.6379    0.5103    0.0000 C   0  0  1  0  0  0
   -0.0517    0.9034    0.0000 C   0  0
   -0.0483   -0.6655    0.0000 C   0  0  1  0  0  0
   -0.7207    0.5138    0.0000 C   0  0
    1.3138    0.1138    0.0000 C   0  0  2  0  0  0
    0.6448    1.2931    0.0000 C   0  0
    0.9138    0.8000    0.0000 C   0  0
   -1.0310   -0.3448    0.0000 N   0  0
   -0.7207   -1.0586    0.0000 C   0  0  2  0  0  0
    0.6310   -1.0621    0.0000 C   0  0
   -1.4034    0.1207    0.0000 C   0  0
    1.3138   -0.6724    0.0000 C   0  0
    1.9966    0.4966    0.0000 C   0  0
    1.3276    1.6793    0.0000 C   0  0  2  0  0  0
   -0.0414    1.6862    0.0000 O   0  0
    1.6724    1.0035    0.0000 C   0  0
   -1.0310   -1.6586    0.0000 C   0  0
   -1.7103    0.0483    0.0000 C   0  0
   -1.4034   -0.6655    0.0000 C   0  0
   -0.5241   -1.8172    0.0000 C   0  0
    0.6207   -1.8414    0.0000 O   0  0
    2.0035    1.2828    0.0000 C   0  0
   -1.4276   -2.3345    0.0000 O   0  0
   -2.3862   -0.3448    0.0000 C   0  0
    2.5552    1.8414    0.0000 C   0  0
   -3.0655    0.0483    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  2  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  1
 11 22  2  0
 14 23  1  0
 18 24  2  0
 19 25  1  0
 23 26  2  0
 25 27  1  0
  6  8  1  6
 10 18  1  6
 11 13  1  0
 12 20  1  0
 15 17  1  6
 15 23  1  0
M  END
> <Source_Id>
C08714

> <Synonyms>
Thalicsessine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalicsessine

> <Canonical_Smiles>
C[C@@]12CCC[C@]34C(C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N(CCO)C2=O

> <MMDid>
5729

> <Molecular_Formula>
C22H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.194009

$$$$

  SciTegic01210910582D

 36 41  0  0  0  0            999 V2000
   -0.3621    0.3034    0.0000 C   0  0  2  0  0  0
   -0.3621   -0.4552    0.0000 C   0  0  1  0  0  0
   -0.3724    1.0517    0.0000 C   0  0
    0.1828    0.7345    0.0000 C   0  0  1  0  0  0
   -1.0069    0.6759    0.0000 C   0  0  2  0  0  0
   -1.0069   -0.8241    0.0000 C   0  0  2  0  0  0
    0.2034   -0.9000    0.0000 C   0  0  1  0  0  0
    0.9103   -0.7276    0.0000 C   0  0  2  0  0  0
   -1.2862   -0.1241    0.0000 N   0  0
    0.8724    0.5828    0.0000 C   0  0  1  0  0  0
    0.1172    1.4448    0.0000 C   0  0
   -1.6621    0.3034    0.0000 C   0  0
   -1.0069    1.4310    0.0000 O   0  0
   -1.3172   -1.4724    0.0000 C   0  0
   -1.6621   -0.4552    0.0000 C   0  0
   -0.7138   -1.4724    0.0000 C   0  0
    0.0414   -1.6345    0.0000 O   0  0
    1.2138   -0.0448    0.0000 C   0  0  2  0  0  0
    1.4793   -1.3000    0.0000 O   0  0
   -1.9345    0.2517    0.0000 C   0  0
    1.2379    1.1862    0.0000 C   0  0  2  0  0  0
    0.7690    1.7207    0.0000 C   0  0  1  0  0  0
   -1.6586    1.8069    0.0000 C   0  0
   -0.7172   -2.1828    0.0000 O   0  0
    0.6000   -2.1414    0.0000 C   0  0
    2.0897    0.3621    0.0000 C   0  0
    1.8586   -0.4207    0.0000 O   0  0
   -2.5828   -0.1241    0.0000 C   0  0
    2.5138    1.8241    0.0000 O   0  0
    1.4828    1.7241    0.0000 C   0  0  2  0  0  0
   -1.3310   -2.5345    0.0000 C   0  0
    3.1345    1.4759    0.0000 C   0  0
    1.9241    2.3310    0.0000 O   0  0
   -1.3345   -3.2448    0.0000 C   0  0
   -1.9448   -2.1793    0.0000 O   0  0
    1.6310    3.0207    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  8  3  1  6
  3  9  1  0
 10  4  1  6
  4 11  1  6
  5 12  1  0
  5 13  1  6
  6 14  1  6
  6 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 22 11  1  6
 13 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  1  1
 20 28  1  0
 21 29  1  6
 22 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  1  0
 31 35  2  0
 33 36  1  0
  7  8  1  0
  9 14  1  0
 10 18  1  0
 12 15  1  0
 21 22  1  0
 26 30  1  0
M  END
> <Source_Id>
C08715

> <Synonyms>
Tricornine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tricornine

> <Canonical_Smiles>
CCN1C[C@]2(COC(=O)C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14)OC

> <MMDid>
5730

> <Molecular_Formula>
C27H43NO8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.298869

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.6897    0.1897    0.0000 C   0  0
   -0.0310   -0.2207    0.0000 C   0  0
    1.4034   -0.2276    0.0000 C   0  0
    0.6897    1.0138    0.0000 C   0  0
   -0.7483    0.1931    0.0000 O   0  3
   -0.0345   -1.0517    0.0000 C   0  0
    2.1241    0.1793    0.0000 C   0  0
    1.4103    1.4276    0.0000 C   0  0
   -1.4690   -0.2138    0.0000 C   0  0
   -0.7552   -1.4655    0.0000 C   0  0
    0.6828   -1.4690    0.0000 O   0  0
    2.1276    1.0103    0.0000 C   0  0
    2.8379   -0.2345    0.0000 O   0  0
    1.4138    2.2586    0.0000 O   0  0
   -1.4724   -1.0448    0.0000 C   0  0
   -2.1828    0.1966    0.0000 C   0  0
    2.8448    1.4241    0.0000 O   0  0
    3.5586    0.1724    0.0000 C   0  0
    0.6966    2.6724    0.0000 C   0  0
   -2.1828   -1.4621    0.0000 C   0  0
   -2.9000   -0.2138    0.0000 C   0  0
   -2.9000   -1.0448    0.0000 C   0  0
   -2.1828   -2.2897    0.0000 O   0  0
   -3.6207    0.1966    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
  8 12  1  0
 10 15  1  0
 21 22  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08716
HMDB03201
LMPK12010004

> <Synonyms>
Malvidin
 Malvidin chloride
Malvidin
LMPK12010004

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Malvidin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O)c3cc2O

> <MMDid>
5731

> <Molecular_Formula>
C17H15O7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
331.082329

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
    2.6325  -12.3268    0.0000 C   0  0  1  0  0  0
    1.9188  -11.9096    0.0000 O   0  0
    2.6291  -13.1510    0.0000 C   0  0  2  0  0  0
    1.2015  -12.3199    0.0000 C   0  0
    1.9119  -13.5613    0.0000 C   0  0
    3.3394  -13.5648    0.0000 O   0  0
    1.1981  -13.1441    0.0000 C   0  0
    0.4912  -11.9061    0.0000 C   0  0
    1.9084  -14.3855    0.0000 O   0  0
    0.4912  -13.5579    0.0000 C   0  0
   -0.2261  -12.3199    0.0000 C   0  0
   -0.2261  -13.1441    0.0000 C   0  0
    0.4912  -14.3820    0.0000 O   0  0
   -0.9399  -11.9061    0.0000 O   0  0
    3.3490  -11.9177    0.0000 C   0  0
    4.7739  -11.9199    0.0000 C   0  0
    4.7774  -11.0992    0.0000 C   0  0
    5.5567  -12.1786    0.0000 C   0  0  2  0  0  0
    4.0601  -12.3337    0.0000 C   0  0
    5.5601  -10.8475    0.0000 O   0  0
    4.0670  -10.6820    0.0000 C   0  0
    6.0394  -11.5130    0.0000 C   0  0  1  0  0  0
    6.3257  -12.6130    0.0000 C   0  0
    3.3498  -11.0924    0.0000 C   0  0
    4.0705   -9.8579    0.0000 O   0  0
    7.0808  -12.1130    0.0000 O   0  0
    6.7561  -11.1019    0.0000 C   0  0
    7.4636  -11.5130    0.0000 C   0  0
    6.7498  -10.2751    0.0000 C   0  0
    8.1808  -11.1027    0.0000 C   0  0
    7.4636   -9.8648    0.0000 C   0  0
    8.1808  -10.2751    0.0000 C   0  0
    8.8946  -11.5130    0.0000 O   0  0
    8.8946   -9.8648    0.0000 O   0  0
    9.6084  -11.1027    0.0000 C   0  0
 10 13  1  0
 11 14  1  0
  5  7  1  0
 11 12  1  0
  1 15  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  6
 19 15  2  0
 21 24  2  0
 21 25  1  0
 23 26  1  0
 20 22  1  0
 15 24  1  0
 22 27  1  1
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  2  0
 10 12  2  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 30 33  1  0
 32 34  1  0
 33 35  1  0
 31 32  1  0
M  END
> <Source_Id>
C08717

> <Synonyms>
Silychristin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Silychristin

> <Canonical_Smiles>
COc1cc(ccc1O)[C@@H]2Oc3c(O)cc(cc3[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O

> <MMDid>
5732

> <Molecular_Formula>
C25H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.1213

$$$$

  SciTegic01210910582D

 46 50  0  0  0  0            999 V2000
    0.3552    1.2069    0.0000 C   0  0
    0.3483    0.3759    0.0000 C   0  0
    1.0690    1.6138    0.0000 C   0  0
   -0.3621    1.6241    0.0000 O   0  3
   -0.3690   -0.0310    0.0000 C   0  0
    1.0621   -0.0379    0.0000 O   0  0
    1.7793    1.1966    0.0000 C   0  0
    1.0724    2.4379    0.0000 C   0  0
   -1.0828    1.2172    0.0000 C   0  0
   -1.0862    0.3862    0.0000 C   0  0
    1.8931   -0.5759    0.0000 C   0  0  2  0  0  0
    2.4966    1.6069    0.0000 C   0  0
    1.7862    2.8483    0.0000 C   0  0
   -1.8000    1.6276    0.0000 C   0  0
   -1.8000   -0.0310    0.0000 C   0  0
    1.8862   -1.3966    0.0000 O   0  0
    2.6103   -0.1655    0.0000 C   0  0  1  0  0  0
    2.5000    2.4310    0.0000 C   0  0
    3.2069    1.1897    0.0000 O   0  0
    1.7931    3.6724    0.0000 O   0  0
   -2.5207    1.2172    0.0000 C   0  0
   -1.8000   -0.8379    0.0000 O   0  0
   -2.5207    0.3828    0.0000 C   0  0
    2.6000   -1.8138    0.0000 C   0  0  1  0  0  0
    3.3207   -0.5828    0.0000 C   0  0  2  0  0  0
    2.6138    0.6586    0.0000 O   0  0
    3.2172    2.8379    0.0000 O   0  0
    3.9241    1.5966    0.0000 C   0  0
    1.0793    4.0862    0.0000 C   0  0
   -3.2345    1.6310    0.0000 O   0  0
   -2.5897   -1.3345    0.0000 C   0  0  2  0  0  0
    3.3138   -1.4103    0.0000 C   0  0  2  0  0  0
    2.5931   -2.6414    0.0000 C   0  0
    4.0379   -0.1759    0.0000 O   0  0
   -3.3000   -0.9207    0.0000 O   0  0
   -2.5897   -2.1586    0.0000 C   0  0  1  0  0  0
    4.0276   -1.8276    0.0000 O   0  0
    1.8759   -3.0483    0.0000 O   0  0
   -4.0172   -1.3345    0.0000 C   0  0  1  0  0  0
   -3.3000   -2.5724    0.0000 C   0  0  2  0  0  0
   -1.8724   -2.5724    0.0000 O   0  0
   -4.0172   -2.1586    0.0000 C   0  0  2  0  0  0
   -4.7310   -0.9207    0.0000 C   0  0
   -3.3000   -3.3966    0.0000 O   0  0
   -4.7310   -2.5724    0.0000 O   0  0
   -5.4448   -1.3345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  1  0
 17 26  1  6
 18 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
 31 22  1  1
 24 32  1  0
 24 33  1  1
 25 34  1  1
 31 35  1  0
 31 36  1  0
 32 37  1  6
 33 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  6
 39 42  1  0
 39 43  1  1
 40 44  1  1
 42 45  1  6
 43 46  1  0
  9 10  2  0
 13 18  1  0
 21 23  1  0
 25 32  1  0
 40 42  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08718

> <Synonyms>
Malvin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malvin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
5733

> <Molecular_Formula>
C29H35O17

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
655.187979

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.8339  -13.1260    0.0000 C   0  0
    2.8305  -13.9536    0.0000 C   0  0
    2.1201  -12.7122    0.0000 C   0  0
    3.5546  -12.7156    0.0000 O   0  0
    3.5477  -14.3742    0.0000 C   0  0
    2.1201  -14.3708    0.0000 C   0  0
    1.3995  -13.1260    0.0000 C   0  0
    2.1236  -11.8846    0.0000 C   0  0
    4.2719  -13.1329    0.0000 C   0  0  1  0  0  0
    4.2650  -13.9605    0.0000 C   0  0
    3.5443  -15.2053    0.0000 O   0  0
    1.3995  -13.9536    0.0000 C   0  0
    0.6822  -12.7122    0.0000 O   0  0
    2.8374  -11.4674    0.0000 C   0  0
    2.8374  -10.6398    0.0000 C   0  0
    3.5581  -10.2260    0.0000 C   0  0
    2.1236  -10.2260    0.0000 C   0  0
    4.9887  -12.7246    0.0000 C   0  0
    5.7064  -13.1398    0.0000 C   0  0
    4.9926  -11.8949    0.0000 C   0  0
    6.4270  -12.7294    0.0000 C   0  0
    5.7133  -11.4811    0.0000 C   0  0
    6.4305  -11.9018    0.0000 C   0  0
    7.1408  -13.1467    0.0000 C   0  0
    5.7167  -10.6536    0.0000 C   0  0
    7.1512  -11.4880    0.0000 O   0  0
    7.8581  -12.7363    0.0000 C   0  0
    6.4374  -10.2432    0.0000 C   0  0
    8.5753  -13.1536    0.0000 C   0  0
    6.4408   -9.4122    0.0000 C   0  0
    9.2960  -12.7432    0.0000 C   0  0
    8.5719  -13.9811    0.0000 C   0  0
    7.1615   -8.9984    0.0000 C   0  0
    5.7236   -8.9949    0.0000 C   0  0
  7 12  1  0
  9 10  1  0
  9 18  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 27 29  2  0
 28 30  2  0
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 22 23  1  0
M  END
> <Source_Id>
C08719

> <Synonyms>
Sophoranone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sophoranone

> <Canonical_Smiles>
CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)C

> <MMDid>
5734

> <Molecular_Formula>
C30H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.26136

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.3828   -0.5966    0.0000 C   0  0
   -1.3793    0.2310    0.0000 C   0  0
   -0.5966   -0.8552    0.0000 C   0  0
   -2.0931   -1.0103    0.0000 C   0  0
   -0.5897    0.4828    0.0000 O   0  0
   -2.0931    0.6483    0.0000 C   0  0
   -0.1069   -0.1897    0.0000 C   0  0
   -0.3448   -1.6448    0.0000 O   0  0
   -2.8103   -0.6000    0.0000 C   0  0
   -2.8103    0.2310    0.0000 C   0  0
   -2.0931    1.4759    0.0000 O   0  0
    0.6103   -0.6034    0.0000 C   0  0
   -3.5276    0.6483    0.0000 O   0  0
    1.3310   -0.1897    0.0000 C   0  0
    2.0448   -0.6069    0.0000 C   0  0
    1.3276    0.6379    0.0000 C   0  0
    2.7586   -0.1897    0.0000 C   0  0
    2.0448    1.0517    0.0000 C   0  0
    2.7586    0.6379    0.0000 C   0  0
    3.4793   -0.6069    0.0000 O   0  0
    3.4793    1.0517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
  5  7  1  0
  9 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C08720

> <Synonyms>
Maritimetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maritimetin

> <Canonical_Smiles>
Oc1ccc(\C=C\2/Oc3c(O)c(O)ccc3C2=O)cc1O

> <MMDid>
5735

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   -0.7310   -0.2690    0.0000 C   0  0
   -1.4414   -0.6897    0.0000 C   0  0
   -0.7276    0.5552    0.0000 C   0  0
    0.0552   -0.5310    0.0000 C   0  0
   -2.1586   -0.2724    0.0000 C   0  0
   -1.6172   -1.5000    0.0000 O   0  0
    0.0621    0.8069    0.0000 O   0  0
   -1.4414    0.9690    0.0000 C   0  0
    0.5414    0.1345    0.0000 C   0  0
    0.3034   -1.3207    0.0000 O   0  0
   -2.1621    0.5552    0.0000 C   0  0
   -2.7759   -0.8241    0.0000 O   0  0
   -2.4414   -1.5828    0.0000 C   0  0
    1.2586   -0.2793    0.0000 C   0  0
   -2.8828    0.9655    0.0000 O   0  0
    1.9793    0.1345    0.0000 C   0  0
    2.6931   -0.2828    0.0000 C   0  0
    1.9759    0.9586    0.0000 C   0  0
    3.4103    0.1310    0.0000 C   0  0
    2.6931    1.3759    0.0000 C   0  0
    3.4103    0.9586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  2  0
 11 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
  7  9  1  0
  8 11  2  0
 12 13  1  0
 20 21  1  0
M  END
> <Source_Id>
C08722

> <Synonyms>
4,5-Methylenedioxy-6-hydroxyaurone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Methylenedioxy-6-hydroxyaurone

> <Canonical_Smiles>
Oc1cc2O\C(=C/c3ccccc3)\C(=O)c2c4OCOc14

> <MMDid>
5736

> <Molecular_Formula>
C16H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.052825

$$$$

  SciTegic01210910582D

 65 70  0  0  0  0            999 V2000
   -0.6138    1.0655    0.0000 C   0  0
   -0.6138    1.6793    0.0000 C   0  0
   -1.1414    0.7690    0.0000 C   0  0
   -0.0862    0.7690    0.0000 C   0  0
   -0.0862    1.9897    0.0000 O   0  3
   -1.1414    1.9897    0.0000 C   0  0
   -1.1414    0.1586    0.0000 O   0  0
   -1.6655    1.0655    0.0000 C   0  0
    0.4448    1.0655    0.0000 C   0  0
    0.4448    1.6793    0.0000 C   0  0
   -1.6655    1.6793    0.0000 C   0  0
   -1.7345   -0.2138    0.0000 C   0  0  2  0  0  0
    0.9897    0.7621    0.0000 O   0  0
    0.9724    1.9897    0.0000 C   0  0
   -2.1931    1.9897    0.0000 O   0  0
   -2.2690    0.0621    0.0000 O   0  0
   -1.7103   -0.8172    0.0000 C   0  0  1  0  0  0
    1.6138    0.3862    0.0000 C   0  0  2  0  0  0
    1.5069    1.6793    0.0000 C   0  0
    0.9724    2.6000    0.0000 C   0  0
   -2.7862   -0.2586    0.0000 C   0  0  1  0  0  0
   -2.2276   -1.1483    0.0000 C   0  0  2  0  0  0
   -1.1724   -1.1103    0.0000 O   0  0
    1.6000   -0.2207    0.0000 O   0  0
    2.1379    0.6828    0.0000 C   0  0  1  0  0  0
    2.0310    1.9897    0.0000 C   0  0
    1.5000    2.9069    0.0000 C   0  0
   -2.7655   -0.8586    0.0000 C   0  0  2  0  0  0
   -3.3276    0.0276    0.0000 C   0  0
   -2.2069   -1.7414    0.0000 O   0  0
    2.1207   -0.5310    0.0000 C   0  0  1  0  0  0
    2.6621    0.3759    0.0000 C   0  0  2  0  0  0
    2.1448    1.2828    0.0000 O   0  0
    2.0310    2.6069    0.0000 C   0  0
   -3.2862   -1.1828    0.0000 O   0  0
   -3.8517   -0.2724    0.0000 O   0  0
    2.6552   -0.2345    0.0000 C   0  0  2  0  0  0
    2.1103   -1.1379    0.0000 C   0  0
    3.1931    0.6655    0.0000 O   0  0
    2.5552    2.9069    0.0000 O   0  0
   -3.2690   -1.8000    0.0000 C   0  0
   -4.3862    0.0276    0.0000 C   0  0
    3.1690   -0.5483    0.0000 O   0  0
    2.6138   -1.4414    0.0000 O   0  0
   -3.7931   -2.1241    0.0000 C   0  0
   -2.7276   -2.0897    0.0000 O   0  0
   -4.9103   -0.2724    0.0000 C   0  0
   -4.3862    0.6379    0.0000 O   0  0
    3.1586   -1.7483    0.0000 C   0  0
   -4.3379   -1.8310    0.0000 C   0  0
   -5.4379    0.0276    0.0000 C   0  0
    3.6897   -1.4414    0.0000 C   0  0
    3.1586   -2.3552    0.0000 O   0  0
   -4.8586   -2.1552    0.0000 O   0  0
   -4.3552   -1.2138    0.0000 O   0  0
   -5.4379    0.6379    0.0000 O   0  0
   -5.9655   -0.2724    0.0000 O   0  0
    4.2069   -1.7483    0.0000 C   0  0
    4.7379   -1.4414    0.0000 C   0  0
    5.2552   -1.7483    0.0000 C   0  0
    4.7345   -0.8345    0.0000 C   0  0
    5.7862   -1.4414    0.0000 C   0  0
    5.2552   -0.5379    0.0000 C   0  0
    5.7862   -0.8345    0.0000 C   0  0
    6.3103   -0.5379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
 12  7  1  1
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 18 13  1  1
 14 19  2  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 24 31  1  0
 25 32  1  0
 25 33  1  6
 26 34  2  0
 28 35  1  6
 29 36  1  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  6
 38 44  1  0
 41 45  1  0
 41 46  2  0
 42 47  1  0
 42 48  2  0
 44 49  1  0
 45 50  1  0
 47 51  1  0
 49 52  1  0
 49 53  2  0
 50 54  1  0
 50 55  2  0
 51 56  1  0
 51 57  2  0
 52 58  2  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 60 62  1  0
 61 63  2  0
 62 64  2  0
 64 65  1  0
  8 11  1  0
  9 10  1  0
 22 28  1  0
 27 34  1  0
 32 37  1  0
 63 64  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08723

> <Synonyms>
Monardaein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monardaein

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6ccc(O)cc6)[C@@H]1O

> <MMDid>
5737

> <Molecular_Formula>
C42H41O23

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
913.204419

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -0.9862   -0.6828    0.0000 C   0  0
   -1.7035   -1.1000    0.0000 C   0  0
   -0.2690   -1.1000    0.0000 C   0  0
   -0.9862    0.1448    0.0000 C   0  0
   -2.4241   -0.6828    0.0000 C   0  0
   -1.7035   -1.9241    0.0000 O   0  0
    0.4448   -0.6897    0.0000 C   0  0
   -0.2690   -1.9241    0.0000 O   0  0
   -1.7035    0.5586    0.0000 C   0  0
   -2.4241    0.1448    0.0000 C   0  0
   -3.1379   -1.0966    0.0000 O   0  0
    0.4483    0.1379    0.0000 C   0  0
   -3.1379    0.5586    0.0000 O   0  0
    1.1621    0.5483    0.0000 C   0  0
    1.8724    0.1345    0.0000 C   0  0
    1.1621    1.3724    0.0000 C   0  0
    2.5897    0.5448    0.0000 C   0  0
    1.8759    1.7828    0.0000 C   0  0
    2.5897    1.3690    0.0000 C   0  0
    3.3034    0.1310    0.0000 O   0  0
    3.3034    1.7828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
  9 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C08724

> <Synonyms>
Okanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Okanin

> <Canonical_Smiles>
Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O

> <MMDid>
5738

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 42 46  0  0  0  0            999 V2000
   -0.8448    0.6345    0.0000 C   0  0
   -0.8414    1.4621    0.0000 C   0  0
   -1.5552    0.2172    0.0000 C   0  0
   -0.1276    0.2172    0.0000 C   0  0
   -0.1207    1.8655    0.0000 O   0  3
   -1.5552    1.8690    0.0000 C   0  0
   -1.5552   -0.5828    0.0000 O   0  0
   -2.2724    0.6310    0.0000 C   0  0
    0.5862    0.6241    0.0000 C   0  0
    0.5931    1.4517    0.0000 C   0  0
   -2.2724    1.4621    0.0000 C   0  0
   -2.3414   -1.0759    0.0000 C   0  0  2  0  0  0
    1.2931    0.2103    0.0000 O   0  0
    1.3000    1.8552    0.0000 C   0  0
   -2.9828    1.8724    0.0000 O   0  0
   -3.0483   -0.6655    0.0000 O   0  0
   -2.3414   -1.8966    0.0000 C   0  0  1  0  0  0
    2.1207   -0.3207    0.0000 C   0  0  2  0  0  0
    2.0069    1.4414    0.0000 C   0  0
    1.3035    2.6759    0.0000 C   0  0
   -3.7586   -1.0759    0.0000 C   0  0  1  0  0  0
   -3.0483   -2.3103    0.0000 C   0  0  2  0  0  0
   -1.6276   -2.3103    0.0000 O   0  0
    2.1138   -1.1379    0.0000 O   0  0
    2.8345    0.0828    0.0000 C   0  0  1  0  0  0
    2.7207    1.8483    0.0000 C   0  0
    2.0138    3.0862    0.0000 C   0  0
   -3.7586   -1.8966    0.0000 C   0  0  2  0  0  0
   -4.4690   -0.6655    0.0000 C   0  0
   -3.0483   -3.1310    0.0000 O   0  0
    2.8241   -1.5552    0.0000 C   0  0  1  0  0  0
    3.5414   -0.3276    0.0000 C   0  0  2  0  0  0
    2.8379    0.9034    0.0000 O   0  0
    2.7241    2.6690    0.0000 C   0  0
   -4.4690   -2.3103    0.0000 O   0  0
   -5.1793   -1.0759    0.0000 O   0  0
    3.5345   -1.1517    0.0000 C   0  0  2  0  0  0
    2.8172   -2.3793    0.0000 C   0  0
    4.2552    0.0724    0.0000 O   0  0
    3.4379    3.0759    0.0000 O   0  0
    4.2448   -1.5690    0.0000 O   0  0
    2.1034   -2.7828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
 12  7  1  1
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 18 13  1  1
 14 19  2  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  2  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 24 31  1  0
 25 32  1  0
 25 33  1  6
 26 34  2  0
 28 35  1  6
 29 36  1  0
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  0
 37 41  1  6
 38 42  1  0
  8 11  1  0
  9 10  1  0
 22 28  1  0
 27 34  1  0
 32 37  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08725

> <Synonyms>
Pelargonin
 Pelargonidin 3,5-di-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
5739

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
595.166849

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.0655    0.0000    0.0000 C   0  0
    0.7862    0.4138    0.0000 C   0  0
   -0.6517    0.4172    0.0000 O   0  3
    0.0621   -0.8310    0.0000 C   0  0
    1.5000   -0.0069    0.0000 C   0  0
    0.7862    1.2414    0.0000 C   0  0
   -1.3724    0.0069    0.0000 C   0  0
   -0.6586   -1.2379    0.0000 C   0  0
    0.7724   -1.2448    0.0000 O   0  0
    2.2207    0.4069    0.0000 C   0  0
    1.5069    1.6552    0.0000 C   0  0
   -1.3759   -0.8241    0.0000 C   0  0
   -2.0897    0.4207    0.0000 C   0  0
    2.2241    1.2379    0.0000 C   0  0
    2.9345   -0.0069    0.0000 O   0  0
   -2.0897   -1.2379    0.0000 C   0  0
   -2.8034    0.0069    0.0000 C   0  0
    2.9379    1.6483    0.0000 O   0  0
    3.6517    0.4034    0.0000 C   0  0
   -2.8034   -0.8241    0.0000 C   0  0
   -2.0862   -2.0621    0.0000 O   0  0
   -3.5207    0.4172    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
  8 12  1  0
 11 14  1  0
 17 20  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C08726
HMDB05797
LMPK12010006

> <Synonyms>
Peonidin
 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride
Peonidin
LMPK12010006

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Peonidin

> <Canonical_Smiles>
COc1cc(ccc1O)c2[o+]c3cc(O)cc(O)c3cc2O

> <MMDid>
5740

> <Molecular_Formula>
C16H13O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
301.071764

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.7207    0.3034    0.0000 C   0  0
    0.0000   -0.1034    0.0000 C   0  0
    1.4345   -0.1138    0.0000 C   0  0
    0.7207    1.1310    0.0000 C   0  0
   -0.7172    0.3103    0.0000 O   0  3
   -0.0034   -0.9345    0.0000 C   0  0
    2.1552    0.2966    0.0000 C   0  0
    1.4414    1.5448    0.0000 C   0  0
   -1.4379   -0.1000    0.0000 C   0  0
   -0.7241   -1.3483    0.0000 C   0  0
    0.7138   -1.3552    0.0000 O   0  0
    2.1586    1.1241    0.0000 C   0  0
    2.8690   -0.1207    0.0000 O   0  0
    1.4448    2.3759    0.0000 O   0  0
   -1.4414   -0.9276    0.0000 C   0  0
   -2.1552    0.3138    0.0000 C   0  0
    2.8759    1.5379    0.0000 O   0  0
    3.5862    0.2897    0.0000 C   0  0
   -2.1552   -1.3448    0.0000 C   0  0
   -2.8690   -0.1000    0.0000 C   0  0
   -2.8690   -0.9276    0.0000 C   0  0
   -2.1517   -2.1724    0.0000 O   0  0
   -3.5897    0.3138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  2  0
 19 21  2  0
 19 22  1  0
 20 23  1  0
  8 12  1  0
 10 15  1  0
 20 21  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C08727
HMDB03173
LMPK12010005

> <Synonyms>
Petunidin
 Petunidin chloride
Petunidin
LMPK12010005

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Petunidin

> <Canonical_Smiles>
COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O

> <MMDid>
5741

> <Molecular_Formula>
C16H13O7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
317.066679

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
    0.3345    0.0862    0.0000 C   0  0
    1.1276    0.3379    0.0000 C   0  0
    0.3310   -0.7414    0.0000 C   0  0
   -0.3759    0.5034    0.0000 O   0  3
    1.6069   -0.3345    0.0000 C   0  0
    1.4690    1.0931    0.0000 C   0  0
    1.1172   -1.0035    0.0000 O   0  0
   -0.3828   -1.1483    0.0000 C   0  0
   -1.0931    0.0931    0.0000 C   0  0
    2.4310   -0.2552    0.0000 C   0  0
    2.2931    1.1724    0.0000 C   0  0
    0.9897    1.7621    0.0000 O   0  0
   -1.0966   -0.7310    0.0000 C   0  0
   -1.8035    0.5069    0.0000 C   0  0
    2.7759    0.5000    0.0000 C   0  0
   -1.8035   -1.1448    0.0000 C   0  0
   -2.5207    0.0931    0.0000 C   0  0
    3.5966    0.5793    0.0000 O   0  0
   -2.5207   -0.7310    0.0000 C   0  0
   -3.2345    0.5069    0.0000 O   0  0
   -3.2345   -1.1448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
  5  7  1  0
  9 13  2  0
 11 15  1  0
 17 19  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C08728

> <Synonyms>
Riccionidin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Riccionidin A

> <Canonical_Smiles>
Oc1cc(O)c2c(oc3cc4cc(O)c(O)cc4[o+]c23)c1

> <MMDid>
5742

> <Molecular_Formula>
C15H9O6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
285.040464

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -1.1862    0.0069    0.0000 C   0  0
   -1.1897   -0.8241    0.0000 C   0  0
   -0.4655    0.4207    0.0000 O   0  3
   -1.9000    0.4241    0.0000 C   0  0
   -0.4724   -1.2379    0.0000 C   0  0
   -1.9000   -1.2345    0.0000 C   0  0
    0.2483    0.0000    0.0000 C   0  0
   -2.6207    0.0069    0.0000 C   0  0
    0.2448   -0.8276    0.0000 C   0  0
   -2.6207   -0.8241    0.0000 C   0  0
   -1.9000   -2.0655    0.0000 O   0  0
    0.9690    0.4138    0.0000 C   0  0
   -3.3414    0.4241    0.0000 O   0  0
    0.9621   -1.2448    0.0000 O   0  0
    1.6828   -0.0069    0.0000 C   0  0
    0.9690    1.2414    0.0000 C   0  0
   -4.0586    0.0069    0.0000 C   0  0
    2.4035    0.4069    0.0000 C   0  0
    1.6897    1.6517    0.0000 C   0  0
    2.4069    1.2345    0.0000 C   0  0
    3.1207   -0.0138    0.0000 O   0  0
    3.1276    1.6448    0.0000 O   0  0
    3.8414    0.4000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C08729

> <Synonyms>
Rosinidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rosinidin

> <Canonical_Smiles>
COc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(OC)c3

> <MMDid>
5743

> <Molecular_Formula>
C17H15O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
315.087414

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -1.4828    0.3069    0.0000 C   0  0
   -1.4862   -0.5207    0.0000 C   0  0
   -0.6931    0.5552    0.0000 O   0  0
   -2.2000    0.7172    0.0000 C   0  0
   -0.7034   -0.7828    0.0000 C   0  0
   -2.2000   -0.9414    0.0000 C   0  0
   -0.2103   -0.1172    0.0000 C   0  0
   -2.9138    0.3069    0.0000 C   0  0
   -0.4483   -1.5759    0.0000 O   0  0
   -2.9138   -0.5241    0.0000 C   0  0
    0.5069   -0.5310    0.0000 C   0  0
   -3.6345    0.7172    0.0000 O   0  0
    1.2276   -0.1172    0.0000 C   0  0
    1.9414   -0.5310    0.0000 C   0  0
    1.2207    0.7138    0.0000 C   0  0
    2.6552   -0.1172    0.0000 C   0  0
    1.9414    1.1276    0.0000 C   0  0
    2.6552    0.7138    0.0000 C   0  0
    3.3724   -0.5310    0.0000 O   0  0
    3.3724    1.1276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  8 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
  5  7  1  0
  8 10  1  0
 17 18  1  0
M  END
> <Source_Id>
C08730

> <Synonyms>
Sulphuretin
 Sulfuretin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulphuretin

> <Canonical_Smiles>
Oc1ccc2C(=O)\C(=C\c3ccc(O)c(O)c3)\Oc2c1

> <MMDid>
5744

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -0.8655   -0.7207    0.0000 C   0  0
   -1.5828   -1.1345    0.0000 C   0  0
   -0.8655    0.1069    0.0000 C   0  0
   -0.1483   -1.1345    0.0000 C   0  0
   -2.3034   -0.7207    0.0000 C   0  0
   -1.5828   -1.9621    0.0000 O   0  0
   -1.5828    0.5241    0.0000 C   0  0
    0.5655   -0.7207    0.0000 C   0  0
   -2.3034    0.1069    0.0000 C   0  0
   -2.3000   -2.3793    0.0000 C   0  0
    0.5655    0.1103    0.0000 C   0  0
   -3.0207    0.5241    0.0000 O   0  0
    1.2828    0.5276    0.0000 C   0  0
    2.0000    0.1069    0.0000 C   0  0
    1.2793    1.3517    0.0000 C   0  0
    2.7172    0.5241    0.0000 C   0  0
    1.9966    1.7655    0.0000 C   0  0
    2.7172    1.3552    0.0000 C   0  0
    3.4345    1.7655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  2  0
  9 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7  9  1  0
 17 18  1  0
M  END
> <Source_Id>
C08731

> <Synonyms>
Xenognosin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xenognosin A

> <Canonical_Smiles>
COc1cc(O)ccc1C\C=C\c2ccc(O)cc2

> <MMDid>
5745

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    1.3828    1.0069    0.0000 C   0  0
    0.5517    1.0035    0.0000 C   0  0
    1.7966    0.2862    0.0000 C   0  0
    1.7931    1.7207    0.0000 C   0  0
    0.0690    1.6759    0.0000 C   0  0
    0.0724    0.3310    0.0000 O   0  0
    2.6241    0.2862    0.0000 C   0  0
    1.3793   -0.4310    0.0000 C   0  0
    2.6241    1.7241    0.0000 C   0  0
   -0.7172    1.4172    0.0000 C   0  0
   -0.7138    0.5931    0.0000 C   0  0
    3.0414    1.0035    0.0000 C   0  0
    3.0379   -0.4310    0.0000 O   0  0
    0.5517   -0.4345    0.0000 C   0  0
    3.0379    2.4448    0.0000 O   0  0
   -1.4345    1.8310    0.0000 C   0  0
   -1.4276    0.1759    0.0000 C   0  0
    0.1414   -1.1448    0.0000 C   0  0
   -2.1517    1.4138    0.0000 C   0  0
   -2.1483    0.5828    0.0000 C   0  0
   -0.6897   -1.1483    0.0000 C   0  0
    0.5517   -1.8655    0.0000 C   0  0
   -2.8621    0.1655    0.0000 O   0  0
   -1.1035   -1.8655    0.0000 C   0  0
   -1.9345   -1.8655    0.0000 C   0  0
   -2.3517   -2.5828    0.0000 C   0  0
   -3.1793   -2.5862    0.0000 C   0  0
   -1.9345   -3.3000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  2  0
 16 19  2  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
  9 12  2  0
 10 11  2  0
 19 20  1  0
M  END
> <Source_Id>
C08732

> <Synonyms>
Albafuran A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albafuran A

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1c(O)cc(O)cc1c2oc3cc(O)ccc3c2)\C)C

> <MMDid>
5746

> <Molecular_Formula>
C24H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.18311

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 N   0  0
   -0.7138    0.4138    0.0000 N   0  0
   -1.4276   -0.8241    0.0000 N   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
    1.4276   -0.8241    0.0000 N   0  0
    0.0034    1.6483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  2  0
M  END
> <Source_Id>
C08733
CPD-7399

> <Synonyms>
2-Hydroxy-4,6-diamino-1,3,5-triazine
 Ammeline
ammeline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-4,6-diamino-1,3,5-triazine

> <Canonical_Smiles>
Nc1nc(N)nc(O)n1

> <MMDid>
5747

> <Molecular_Formula>
C3H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.04941

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.7172   -0.4172    0.0000 C   0  0
    0.0000   -0.8276    0.0000 N   0  0
    0.7172    0.4138    0.0000 N   0  0
    1.4379   -0.8276    0.0000 N   0  0
   -0.7207   -0.4172    0.0000 C   0  0
    0.0000    0.8310    0.0000 C   0  0
   -0.7207    0.4138    0.0000 N   0  0
   -1.4379   -0.8276    0.0000 O   0  0
    0.0034    1.6586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C08734
CPD-7400

> <Synonyms>
2,4-Dihydroxy-6-amino-1,3,5-triazine
 Ammelide
ammelide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4-Dihydroxy-6-amino-1,3,5-triazine

> <Canonical_Smiles>
Nc1nc(O)nc(O)n1

> <MMDid>
5748

> <Molecular_Formula>
C3H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.033426

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.7138   -0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 N   0  0
    0.7138    0.4138    0.0000 N   0  0
    1.4276   -0.8241    0.0000 N   0  0
   -0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
   -0.7138    0.4138    0.0000 N   0  0
   -1.4276   -0.8241    0.0000 O   0  0
    0.0034    1.6483    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C08735

> <Synonyms>
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-4-hydroxy-6-amino-1,3,5-triazine

> <Canonical_Smiles>
Nc1nc(O)nc(Cl)n1

> <MMDid>
5749

> <Molecular_Formula>
C3H3ClN4O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.99953871

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0
    0.0000   -0.8241    0.0000 N   0  0
   -0.7138    0.4138    0.0000 N   0  0
   -1.4276   -0.8241    0.0000 O   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
    1.4276   -0.8241    0.0000 O   0  0
    0.0034    1.6483    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  2  0
M  END
> <Source_Id>
C08736

> <Synonyms>
2-Chloro-4,6-dihydroxy-1,3,5-triazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-4,6-dihydroxy-1,3,5-triazine

> <Canonical_Smiles>
Oc1nc(O)nc(Cl)n1

> <MMDid>
5750

> <Molecular_Formula>
C3H2ClN3O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.98355471

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   -0.7138   -0.4138    0.0000 C   0  0
   -0.7138    0.4138    0.0000 N   0  0
    0.0000   -0.8241    0.0000 N   0  0
   -1.4276   -0.8241    0.0000 N   0  0
    0.0000    0.8241    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.7138    0.4138    0.0000 N   0  0
    0.0034    1.6483    0.0000 N   0  0
    1.4276   -0.8241    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C08737
CPD-7398

> <Synonyms>
Melamine
 2,4,6-Triamino-1,3,5-triazine
melamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Melamine

> <Canonical_Smiles>
Nc1nc(N)nc(N)n1

> <MMDid>
5751

> <Molecular_Formula>
C3H6N6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.065394

$$$$

  SciTegic01210910582D

 42 49  0  0  0  0            999 V2000
    1.1690   -0.7862    0.0000 C   0  0  1  0  0  0
    1.1690    0.0379    0.0000 C   0  0  2  0  0  0
    0.4621   -1.2000    0.0000 C   0  0  1  0  0  0
    1.8828   -1.1931    0.0000 C   0  0  1  0  0  0
    1.2034    0.9034    0.0000 C   0  0
    0.4517    0.4448    0.0000 O   0  0
    1.8828    0.4483    0.0000 O   0  0
   -0.2552   -0.7931    0.0000 C   0  0
    0.4655   -2.0207    0.0000 C   0  0
    2.5966   -0.7828    0.0000 C   0  0
    1.8828   -2.0138    0.0000 C   0  0
    1.9207    1.3172    0.0000 C   0  0
    0.4828    1.3172    0.0000 C   0  0
   -0.2586    0.0310    0.0000 C   0  0
    2.5966    0.0379    0.0000 C   0  0
   -0.9621   -1.2207    0.0000 C   0  0
    1.1759   -2.4241    0.0000 C   0  0
    3.3034   -1.1931    0.0000 C   0  0
    1.9207    2.1448    0.0000 C   0  0
    2.6379    0.9034    0.0000 O   0  0
    0.4828    2.1448    0.0000 C   0  0
   -0.9828    0.4379    0.0000 C   0  0
    3.3069    0.4448    0.0000 C   0  0
   -1.6828   -0.8138    0.0000 C   0  0
   -0.9517   -2.0483    0.0000 O   0  0
    1.1793   -3.2517    0.0000 C   0  0
    4.0138   -0.7828    0.0000 C   0  0
    1.2034    2.5621    0.0000 C   0  0
   -1.6931    0.0172    0.0000 C   0  0
    4.0172    0.0345    0.0000 C   0  0
    1.2034    3.3897    0.0000 O   0  0
   -2.4172    0.4241    0.0000 C   0  0
    4.7310    0.4483    0.0000 O   0  0
   -2.9103   -0.2448    0.0000 O   0  0
   -2.9035    1.1000    0.0000 C   0  0
   -3.7000    0.0138    0.0000 C   0  0
   -3.6966    0.8448    0.0000 C   0  0
   -4.4103   -0.4000    0.0000 C   0  0
   -4.4103    1.2586    0.0000 C   0  0
   -5.1310    0.0172    0.0000 C   0  0
   -5.1310    0.8448    0.0000 C   0  0
   -5.8448   -0.4000    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  1
  5 12  2  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  2  0
 14 22  1  0
 15 23  1  0
 16 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  2  0
 19 28  2  0
 22 29  2  0
 23 30  2  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 32 34  1  0
 32 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 39 41  2  0
 40 42  1  0
  8 14  2  0
 10 15  2  0
 11 17  1  0
 21 28  1  0
 24 29  1  0
 27 30  1  0
 36 37  2  0
 40 41  1  0
M  END
> <Source_Id>
C08738

> <Synonyms>
Albanol A
 Mulberrofuran G

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albanol A

> <Canonical_Smiles>
CC1=C[C@H]2[C@H]3[C@H](C1)c4ccc(O)cc4O[C@]3(Oc5cc(cc(O)c25)c6oc7cc(O)ccc7c6)c8ccc(O)cc8O

> <MMDid>
5752

> <Molecular_Formula>
C34H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.16277

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.3828    0.8345    0.0000 C   0  0
    0.3828    0.0448    0.0000 C   0  0
   -0.9828    0.8414    0.0000 C   0  0
    1.0759    1.2310    0.0000 C   0  0
    1.0690   -0.3552    0.0000 C   0  0
   -0.2966   -0.3552    0.0000 O   0  0
   -0.9828    0.0483    0.0000 C   0  0
   -1.6655    1.2345    0.0000 C   0  0
    1.7586    0.8310    0.0000 C   0  0
    1.7552    0.0379    0.0000 C   0  0
    1.0690   -1.1793    0.0000 O   0  0
   -1.6655   -0.3517    0.0000 C   0  0
   -2.3517    0.8414    0.0000 C   0  0
    2.4759    1.2414    0.0000 O   0  0
    2.4690   -0.3759    0.0000 O   0  0
    1.7793   -1.5931    0.0000 C   0  0
   -2.3517    0.0483    0.0000 C   0  0
   -1.6621   -1.1414    0.0000 O   0  0
    3.1862    0.0345    0.0000 C   0  0
   -3.0655   -0.3621    0.0000 O   0  0
   -2.3759   -1.5586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
  6  7  1  0
  9 10  1  0
 13 17  1  0
M  END
> <Source_Id>
C08739

> <Synonyms>
alpha-Cotonefuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cotonefuran

> <Canonical_Smiles>
COc1c(O)cc2c(oc3c(OC)c(O)ccc23)c1OC

> <MMDid>
5753

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.2379    0.8034    0.0000 C   0  0
    0.2345    0.0103    0.0000 C   0  0
   -1.1276    0.8069    0.0000 C   0  0
    0.9276    1.1966    0.0000 C   0  0
    0.9241   -0.3897    0.0000 C   0  0
   -0.4448   -0.3897    0.0000 O   0  0
   -1.1310    0.0138    0.0000 C   0  0
   -1.8207    1.1966    0.0000 C   0  0
    1.6138    0.7966    0.0000 C   0  0
    1.6103    0.0069    0.0000 C   0  0
    0.9207   -1.2172    0.0000 O   0  0
   -1.8069   -0.3897    0.0000 C   0  0
   -2.5035    0.7931    0.0000 C   0  0
    2.3276    1.2069    0.0000 O   0  0
    2.3241   -0.4069    0.0000 O   0  0
    1.6345   -1.6310    0.0000 C   0  0
   -2.4931    0.0000    0.0000 C   0  0
   -1.7966   -1.1828    0.0000 O   0  0
    3.0414    0.7931    0.0000 C   0  0
    3.0379    0.0034    0.0000 C   0  0
   -3.2034   -0.4172    0.0000 O   0  0
   -2.5069   -1.6035    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
  6  7  1  0
  9 10  1  0
 13 17  1  0
M  END
> <Source_Id>
C08740

> <Synonyms>
beta-Cotonefuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Cotonefuran

> <Canonical_Smiles>
COc1cc2c(oc3c(OC)c(O)ccc23)c(OC)c1OC

> <MMDid>
5754

> <Molecular_Formula>
C16H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.09469

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.0966    0.2241    0.0000 C   0  0
    0.0931   -0.6034    0.0000 C   0  0
    0.8862    0.4759    0.0000 C   0  0
   -0.6138    0.6345    0.0000 C   0  0
    0.8793   -0.8621    0.0000 O   0  0
   -0.6138   -1.0138    0.0000 C   0  0
    1.3690   -0.1966    0.0000 C   0  0
   -1.3310    0.2241    0.0000 C   0  0
   -1.3310   -0.6034    0.0000 C   0  0
    2.1931   -0.2000    0.0000 C   0  0
   -2.0448    0.6345    0.0000 C   0  0
    2.6034   -0.9138    0.0000 C   0  0
    2.6103    0.5138    0.0000 C   0  0
   -2.0448    1.4621    0.0000 C   0  0
   -2.7586    0.2241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C08741

> <Synonyms>
Dehydrotremetone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrotremetone

> <Canonical_Smiles>
CC(=C)c1oc2ccc(cc2c1)C(=O)C

> <MMDid>
5755

> <Molecular_Formula>
C13H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.08373

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.5310    0.6379    0.0000 C   0  0
    0.5276   -0.1621    0.0000 C   0  0
   -0.8517    0.6414    0.0000 C   0  0
    1.2241    1.0345    0.0000 C   0  0
    1.2207   -0.5621    0.0000 C   0  0
   -0.1586   -0.5655    0.0000 O   0  0
   -0.8552   -0.1586    0.0000 C   0  0
   -1.5379    1.0586    0.0000 C   0  0
    1.9172    0.6310    0.0000 C   0  0
    1.9138   -0.1655    0.0000 C   0  0
    1.2172   -1.3621    0.0000 O   0  0
   -1.5690   -0.5414    0.0000 C   0  0
   -2.2379    0.6724    0.0000 C   0  0
    2.6103    1.0310    0.0000 O   0  0
    2.6069   -0.5690    0.0000 O   0  0
    1.9103   -1.7690    0.0000 C   0  0
   -2.2552   -0.1310    0.0000 C   0  0
   -2.9241    1.0862    0.0000 O   0  0
    3.3000   -0.1690    0.0000 C   0  0
   -2.9552   -0.5207    0.0000 O   0  0
   -3.6414   -0.1069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
  6  7  1  0
  9 10  1  0
 13 17  1  0
M  END
> <Source_Id>
C08742

> <Synonyms>
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran

> <Canonical_Smiles>
COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O

> <MMDid>
5756

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.0034    0.6241    0.0000 C   0  0
   -0.0069   -0.1690    0.0000 C   0  0
   -1.3724    0.6241    0.0000 C   0  0
    0.6828    1.0172    0.0000 C   0  0
    0.6759   -0.5690    0.0000 C   0  0
   -0.6862   -0.5690    0.0000 O   0  0
   -1.3759   -0.1655    0.0000 C   0  0
   -2.0586    1.0276    0.0000 C   0  0
    1.3690    0.6207    0.0000 C   0  0
    1.3655   -0.1759    0.0000 C   0  0
    0.6724   -1.3931    0.0000 O   0  0
   -2.0621   -0.5586    0.0000 C   0  0
   -2.7448    0.6310    0.0000 C   0  0
    2.0586    1.0103    0.0000 O   0  0
    2.0793   -0.5931    0.0000 O   0  0
    1.3862   -1.8069    0.0000 C   0  0
   -2.7448   -0.1621    0.0000 C   0  0
    2.7690    0.5966    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 14 18  1  0
  6  7  1  0
  9 10  1  0
 13 17  1  0
M  END
> <Source_Id>
C08743

> <Synonyms>
Eriobofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eriobofuran

> <Canonical_Smiles>
COc1cc2c(oc3ccccc23)c(OC)c1O

> <MMDid>
5757

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.2241   -0.5414    0.0000 C   0  0
    0.2276    0.2862    0.0000 C   0  0
    1.0069   -0.8000    0.0000 O   0  0
   -0.4862   -0.9517    0.0000 C   0  0
   -0.4862    0.7000    0.0000 C   0  0
    1.0138    0.5379    0.0000 C   0  0
    1.4966   -0.1310    0.0000 C   0  0  2  0  0  0
   -1.2034   -0.5379    0.0000 C   0  0
   -1.2034    0.2862    0.0000 C   0  0
    2.3207   -0.1345    0.0000 C   0  0
   -1.9172   -0.9517    0.0000 O   0  0
   -1.9172    0.7000    0.0000 C   0  0
    2.7310   -0.8517    0.0000 C   0  0
    2.7379    0.5793    0.0000 C   0  0
   -1.9172    1.5241    0.0000 C   0  0
   -2.6310    0.2862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  1  6
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  2  0
  6  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C08744

> <Synonyms>
6-Hydroxytremetone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxytremetone

> <Canonical_Smiles>
CC(=C)[C@H]1Cc2cc(C(=O)C)c(O)cc2O1

> <MMDid>
5758

> <Molecular_Formula>
C13H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.094295

$$$$

  SciTegic01210910582D

 39 42  0  0  0  0            999 V2000
    0.9207   -0.7931    0.0000 C   0  0
    1.7103   -0.5414    0.0000 C   0  0  3  0  0  0
    0.9172   -1.6241    0.0000 C   0  0
    0.2034   -0.3793    0.0000 C   0  0
    2.2000   -1.2172    0.0000 C   0  0  3  0  0  0
    1.9690    0.2483    0.0000 C   0  0
    1.7069   -1.8862    0.0000 O   0  0
    0.2034   -2.0379    0.0000 C   0  0
   -0.5172   -0.7931    0.0000 C   0  0
    0.2034    0.4483    0.0000 C   0  0
    3.0276   -1.2207    0.0000 C   0  0
    2.7828    0.4138    0.0000 O   0  0
    1.4207    0.8655    0.0000 O   0  0
   -0.5172   -1.6207    0.0000 C   0  0
    0.2034   -2.8690    0.0000 O   0  0
   -0.5138    0.8655    0.0000 C   0  0
    3.4414   -0.5034    0.0000 C   0  0
    3.4345   -1.9414    0.0000 C   0  0
   -0.5138    1.6965    0.0000 C   0  0
    4.2690   -0.5069    0.0000 C   0  0
    4.2621   -1.9448    0.0000 C   0  0
   -1.2276    2.1103    0.0000 O   0  0
    0.2069    2.1069    0.0000 O   0  0
    4.6828   -1.2276    0.0000 C   0  0
    4.6897    0.2103    0.0000 O   0  0
   -1.9448    1.6965    0.0000 C   0  0  2  0  0  0
    5.5103   -1.2310    0.0000 O   0  0
   -2.6621    2.1103    0.0000 C   0  0
   -1.9483    0.8690    0.0000 C   0  0
   -3.3828    1.7000    0.0000 C   0  0
   -1.2276    0.4517    0.0000 O   0  0
   -2.6655    0.4517    0.0000 O   0  0
   -3.3793    0.8690    0.0000 C   0  0
   -4.0966    2.1103    0.0000 C   0  0
   -4.1000    0.4517    0.0000 C   0  0
   -4.8172    1.7000    0.0000 C   0  0
   -4.8172    0.8690    0.0000 C   0  0
   -4.1000   -0.3759    0.0000 O   0  0
   -5.5379    0.4552    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  4
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  4
  6 12  1  0
  6 13  2  0
  8 14  2  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  2  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 20 25  1  0
 22 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  1  1
 28 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 30 34  2  0
 33 35  2  0
 34 36  1  0
 35 37  1  0
 35 38  1  0
 37 39  1  0
  5  7  1  0
  9 14  1  0
 21 24  2  0
 36 37  2  0
M  END
> <Source_Id>
C08745

> <Synonyms>
Lithospermic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lithospermic acid

> <Canonical_Smiles>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c3OC(C(C(=O)O)c23)c4ccc(O)c(O)c4

> <MMDid>
5759

> <Molecular_Formula>
C27H22O12

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.11113

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   -0.2379   -0.1931    0.0000 C   0  0  2  0  0  0
   -0.9586    0.2345    0.0000 C   0  0  1  0  0  0
    0.4966    0.2207    0.0000 C   0  0  1  0  0  0
   -0.2414   -1.0310    0.0000 C   0  0  1  0  0  0
    0.0207    0.3759    0.0000 C   0  0
   -1.6931   -0.1828    0.0000 C   0  0  2  0  0  0
   -0.9517    1.0724    0.0000 C   0  0  1  0  0  0
    1.2207   -0.2034    0.0000 C   0  0  2  0  0  0
    0.5034    1.0621    0.0000 C   0  0  2  0  0  0
   -0.9655   -1.4552    0.0000 C   0  0
    0.4828   -1.4586    0.0000 O   0  0
   -0.3034    1.0207    0.0000 O   0  0
   -1.6965   -1.0241    0.0000 C   0  0  1  0  0  0
   -2.4172    0.2379    0.0000 C   0  0  1  0  0  0
   -1.7000    0.6586    0.0000 C   0  0
   -0.2241    1.4862    0.0000 C   0  0  1  0  0  0
   -1.6862    1.4966    0.0000 O   0  0
    1.2552   -1.0448    0.0000 C   0  0
    1.9552    0.2103    0.0000 O   0  0
    1.2310    1.4759    0.0000 C   0  0
   -2.4172   -1.4517    0.0000 C   0  0
   -3.1483   -0.1828    0.0000 C   0  0
   -2.4241    1.0793    0.0000 O   0  0
   -0.2276    2.3310    0.0000 O   0  0
    1.9414   -1.4724    0.0000 O   0  0
    2.6793   -0.2138    0.0000 C   0  0
   -3.1483   -1.0241    0.0000 C   0  0
   -2.4138   -2.2931    0.0000 C   0  0
   -3.8759    0.2379    0.0000 O   0  0
    3.4103    0.2069    0.0000 C   0  0
    2.6793   -1.0552    0.0000 O   0  0
    4.1345   -0.2172    0.0000 C   0  0
    3.8276    0.9379    0.0000 C   0  0
    4.8621    0.2000    0.0000 C   0  0
  2  1  1  1
  3  1  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  6
 13 21  1  0
 14 22  1  0
 14 23  1  1
 16 24  1  6
 18 25  2  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  2  0
 26 30  1  0
 26 31  2  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
  7 12  1  1
  9 16  1  0
 13 10  1  1
 11 18  1  0
 22 27  1  0
M  END
> <Source_Id>
C08746

> <Synonyms>
Ailanthinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ailanthinone

> <Canonical_Smiles>
CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O

> <MMDid>
5760

> <Molecular_Formula>
C25H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.220285

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    0.6483   -0.1966    0.0000 C   0  0  1  0  0  0
   -0.0897    0.2310    0.0000 C   0  0  1  0  0  0
    0.6448   -1.0448    0.0000 C   0  0  1  0  0  0
    1.3897    0.2207    0.0000 C   0  0  2  0  0  0
    0.8517    0.4552    0.0000 C   0  0
   -0.8172   -0.1897    0.0000 C   0  0  2  0  0  0
   -0.0724    1.0862    0.0000 C   0  0  1  0  0  0
   -0.0862   -1.4690    0.0000 C   0  0
    1.3793   -1.4724    0.0000 O   0  0
    1.3966    1.0724    0.0000 C   0  0
    2.1241   -0.2069    0.0000 C   0  0
    0.4621    1.0138    0.0000 O   0  0
   -0.8207   -1.0379    0.0000 C   0  0  1  0  0  0
   -1.5552    0.2345    0.0000 C   0  0  1  0  0  0
   -0.8241    0.6655    0.0000 C   0  0
    0.6690    1.5035    0.0000 C   0  0  1  0  0  0
   -0.8103    1.5103    0.0000 O   0  0
    2.1172   -1.0552    0.0000 C   0  0
    2.1379    1.4931    0.0000 C   0  0
   -1.5552   -1.4655    0.0000 C   0  0
   -2.2897   -0.1897    0.0000 C   0  0
   -1.5517    1.0897    0.0000 O   0  0
    0.6759    2.3517    0.0000 O   0  0
    2.8483   -1.4862    0.0000 O   0  0
   -2.2897   -1.0379    0.0000 C   0  0
   -1.5517   -2.3138    0.0000 C   0  0
   -3.0276    0.2414    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  1  1
 16 23  1  6
 18 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
  7 12  1  1
 13  8  1  1
 10 16  1  0
 11 18  1  0
 21 25  1  0
M  END
> <Source_Id>
C08747

> <Synonyms>
Ailanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ailanthone

> <Canonical_Smiles>
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25

> <MMDid>
5761

> <Molecular_Formula>
C20H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.152205

$$$$

  SciTegic01210910582D

 51 58  0  0  0  0            999 V2000
    2.3690    0.0897    0.0000 C   0  0  2  0  0  0
    0.6034   -0.3310    0.0000 C   0  0  1  0  0  0
    2.3655    0.8724    0.0000 C   0  0  1  0  0  0
    2.9966   -0.4034    0.0000 C   0  0  2  0  0  0
    1.6931    0.4759    0.0000 O   0  0
   -0.0966    0.0759    0.0000 C   0  0  1  0  0  0
    0.6000   -1.1276    0.0000 C   0  0  1  0  0  0
    1.3000   -0.7345    0.0000 C   0  0
    2.9897    1.3724    0.0000 C   0  0  1  0  0  0
    2.3621    1.6621    0.0000 C   0  0
    3.4172    0.4621    0.0000 C   0  0
    3.7690   -0.2172    0.0000 O   0  0
   -0.7931   -0.3241    0.0000 C   0  0  2  0  0  0
   -0.1034    0.8759    0.0000 C   0  0  2  0  0  0
   -0.1000   -1.5241    0.0000 C   0  0  1  0  0  0
    1.3000   -1.5379    0.0000 O   0  0
    3.7655    1.2034    0.0000 C   0  0  2  0  0  0
    4.1000    0.4966    0.0000 C   0  0  1  0  0  0
   -0.7931   -1.1276    0.0000 C   0  0  1  0  0  0
   -1.4793    0.0793    0.0000 C   0  0  2  0  0  0
   -1.0448    0.4793    0.0000 C   0  0
   -0.8069    1.2724    0.0000 O   0  0
    0.5862    1.2793    0.0000 C   0  0
    0.5931    0.4724    0.0000 O   0  0
   -0.3207   -2.3103    0.0000 O   0  0
    4.3310    1.7414    0.0000 C   0  0
    3.3897    1.9655    0.0000 O   0  0
    4.8759    0.6034    0.0000 O   0  0
   -1.4828   -1.5241    0.0000 C   0  0  2  0  0  0
   -2.1793   -0.3241    0.0000 C   0  0
   -1.4897    0.8759    0.0000 O   0  0
    0.5793    2.1000    0.0000 O   0  0
    1.2931    0.8759    0.0000 O   0  0
   -1.2759   -2.3103    0.0000 C   0  0
    5.0207    1.3724    0.0000 C   0  0
   -2.1793   -1.1276    0.0000 C   0  0  1  0  0  0
   -1.8931   -2.2207    0.0000 C   0  0
   -2.1828    1.2759    0.0000 C   0  0
    1.2793    2.5138    0.0000 C   0  0
   -2.8724   -1.5241    0.0000 O   0  0
   -2.7034   -2.2138    0.0000 O   0  0
   -1.4966   -2.9241    0.0000 O   0  0
   -2.8724    0.8759    0.0000 C   0  0
   -2.1828    2.0793    0.0000 O   0  0
   -3.5690   -1.1207    0.0000 C   0  0
   -3.1138   -2.9069    0.0000 C   0  0
   -3.5690    1.2759    0.0000 C   0  0
   -2.8793    0.0793    0.0000 C   0  0
   -4.2621   -1.5172    0.0000 C   0  0
   -3.5690   -0.3207    0.0000 O   0  0
   -4.2621    0.8759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  1
  4 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  6
  9 17  1  0
 18 12  1  1
 19 13  1  1
 13 20  1  0
 13 21  1  1
 14 22  1  0
 14 23  1  6
 14 24  1  1
 15 25  1  6
 17 26  1  0
 17 27  1  6
 18 28  1  0
 19 29  1  0
 20 30  1  0
 20 31  1  6
 23 32  1  0
 23 33  2  0
 25 34  1  0
 26 35  2  0
 29 36  1  0
 29 37  1  1
 31 38  1  0
 32 39  1  0
 36 40  1  6
 37 41  1  0
 37 42  2  0
 38 43  1  0
 38 44  2  0
 40 45  1  0
 41 46  1  0
 43 47  2  0
 43 48  1  0
 45 49  1  0
 45 50  2  0
 47 51  1  0
  3  5  1  1
  9 11  1  1
 15 19  1  0
 17 18  1  0
 21 22  1  0
 28 35  1  0
 29 34  1  0
 30 36  1  0
M  END
> <Source_Id>
C08748
LMPR0106100001

> <Synonyms>
Azadirachtin A
 Azadirachtin
LMPR0106100001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Azadirachtin A

> <Canonical_Smiles>
COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)\C(=C\C)\C

> <MMDid>
5762

> <Molecular_Formula>
C35H44O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.26294

$$$$

  SciTegic01210910582D

 39 43  0  0  0  0            999 V2000
   -0.5966   -0.2276    0.0000 C   0  0  1  0  0  0
    0.1276    0.1828    0.0000 C   0  0  2  0  0  0
   -1.3103    0.1931    0.0000 C   0  0  1  0  0  0
   -0.6000   -1.0552    0.0000 C   0  0  1  0  0  0
   -1.0207    0.5000    0.0000 C   0  0
    0.1345    1.0138    0.0000 C   0  0  2  0  0  0
    0.8483   -0.2379    0.0000 C   0  0  2  0  0  0
   -2.0345   -0.2207    0.0000 C   0  0  2  0  0  0
   -1.3035    1.0241    0.0000 C   0  0  2  0  0  0
   -1.3172   -1.4724    0.0000 C   0  0
    0.1172   -1.4793    0.0000 O   0  0
   -0.7000    1.0138    0.0000 O   0  0
   -0.5828    1.4345    0.0000 C   0  0  2  0  0  0
    0.8552    1.4310    0.0000 C   0  0
    0.8414   -1.0690    0.0000 C   0  0
    1.5655    0.1690    0.0000 O   0  0
   -2.0379   -1.0517    0.0000 C   0  0  1  0  0  0
   -2.7552    0.1966    0.0000 C   0  0
   -2.0414    0.6138    0.0000 C   0  0
   -2.0207    1.4483    0.0000 O   0  0
   -0.5759    2.2690    0.0000 O   0  0
    1.5759    1.0138    0.0000 O   0  0
    0.8552    2.2655    0.0000 O   0  0
    1.5621   -1.4931    0.0000 O   0  0
    2.2862   -0.2448    0.0000 C   0  0
   -2.7552   -1.4690    0.0000 C   0  0
   -3.4793   -0.2207    0.0000 C   0  0
    2.2931    1.4345    0.0000 C   0  0
    2.9966    0.1690    0.0000 C   0  0
    2.2862   -1.0759    0.0000 O   0  0
   -3.4793   -1.0517    0.0000 C   0  0
   -2.7517   -2.3034    0.0000 C   0  0
   -4.1966    0.1966    0.0000 O   0  0
    3.7103   -0.2448    0.0000 C   0  0
   -4.1966   -1.4690    0.0000 O   0  0
    4.4241    0.1690    0.0000 C   0  0
    3.7103   -1.0690    0.0000 C   0  0
    5.1345   -0.2448    0.0000 C   0  0
    4.4241    0.9931    0.0000 C   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 22 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
 29 34  2  0
 31 35  1  0
 34 36  1  0
 34 37  1  0
 36 38  1  0
 36 39  1  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 31  1  0
M  END
> <Source_Id>
C08749

> <Synonyms>
Bruceantin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bruceantin

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24

> <MMDid>
5763

> <Molecular_Formula>
C28H36O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.225765

$$$$

  SciTegic01210910582D

 43 47  0  0  0  0            999 V2000
   -1.1241   -0.2724    0.0000 C   0  0  1  0  0  0
   -0.4034    0.1379    0.0000 C   0  0  2  0  0  0
   -1.8414    0.1517    0.0000 C   0  0  1  0  0  0
   -1.1276   -1.1000    0.0000 C   0  0  1  0  0  0
   -1.5448    0.4586    0.0000 C   0  0
   -0.3966    0.9690    0.0000 C   0  0  2  0  0  0
    0.3172   -0.2828    0.0000 C   0  0  2  0  0  0
   -2.5655   -0.2621    0.0000 C   0  0  2  0  0  0
   -1.8345    0.9828    0.0000 C   0  0  2  0  0  0
   -1.8483   -1.5172    0.0000 C   0  0
   -0.4138   -1.5241    0.0000 O   0  0
   -1.2310    0.9690    0.0000 O   0  0
   -1.1103    1.3897    0.0000 C   0  0  2  0  0  0
    0.3207    1.3862    0.0000 C   0  0
    0.3103   -1.1138    0.0000 C   0  0
    1.0345    0.1276    0.0000 O   0  0
   -2.5690   -1.0966    0.0000 C   0  0  1  0  0  0
   -3.2862    0.1517    0.0000 C   0  0
   -2.5724    0.5690    0.0000 C   0  0
   -2.5552    1.4034    0.0000 O   0  0
   -1.1035    2.2241    0.0000 O   0  0
    1.0414    0.9690    0.0000 O   0  0
    0.3207    2.2207    0.0000 O   0  0
    1.0276   -1.5379    0.0000 O   0  0
    1.7483   -0.2828    0.0000 C   0  0
   -3.2862   -1.5138    0.0000 C   0  0
   -4.0069   -0.2621    0.0000 C   0  0
    1.7621    1.3897    0.0000 C   0  0
    2.4690    0.1345    0.0000 C   0  0
    1.7517   -1.1172    0.0000 O   0  0
   -4.0069   -1.0966    0.0000 C   0  0
   -3.2862   -2.3483    0.0000 C   0  0
   -4.7310    0.1552    0.0000 O   0  0
    3.1897   -0.2793    0.0000 C   0  0
   -4.7310   -1.5138    0.0000 O   0  0
    3.9103    0.1379    0.0000 C   0  0
    3.1931   -1.1138    0.0000 C   0  0
    4.6276   -0.2759    0.0000 O   0  0
    4.3241    0.8621    0.0000 C   0  0
    3.4897    0.8621    0.0000 C   0  0
    5.3483    0.1414    0.0000 C   0  0
    6.0690   -0.2724    0.0000 C   0  0
    5.3483    0.9759    0.0000 O   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 22 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
 29 34  2  0
 31 35  1  0
 34 36  1  0
 34 37  1  0
 36 38  1  0
 36 39  1  0
 36 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 31  1  0
M  END
> <Source_Id>
C08750

> <Synonyms>
Bruceantinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bruceantinol

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)(C)OC(=O)C)[C@@H]24

> <MMDid>
5764

> <Molecular_Formula>
C30H38O13

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.231245

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    0.0276   -0.2379    0.0000 C   0  0  1  0  0  0
    0.7552    0.1759    0.0000 C   0  0  2  0  0  0
   -0.7000    0.1862    0.0000 C   0  0  1  0  0  0
    0.0241   -1.0759    0.0000 C   0  0  1  0  0  0
   -0.2517    0.4069    0.0000 C   0  0
    0.7621    1.0138    0.0000 C   0  0  2  0  0  0
    1.4862   -0.2517    0.0000 C   0  0  2  0  0  0
   -1.4276   -0.2310    0.0000 C   0  0  2  0  0  0
   -0.6931    1.0241    0.0000 C   0  0  2  0  0  0
   -0.7069   -1.5000    0.0000 C   0  0
    0.7448   -1.5069    0.0000 O   0  0
    0.0931    1.0000    0.0000 O   0  0
    0.0414    1.4379    0.0000 C   0  0  2  0  0  0
    1.4897    1.4345    0.0000 C   0  0
    1.4759   -1.0931    0.0000 C   0  0
    2.2069    0.1724    0.0000 O   0  0
   -1.4310   -1.0724    0.0000 C   0  0  1  0  0  0
   -2.1552    0.1897    0.0000 C   0  0
   -1.4345    0.6103    0.0000 C   0  0
   -1.4172    1.4517    0.0000 O   0  0
    0.0483    2.2793    0.0000 O   0  0
    2.2138    1.0172    0.0000 O   0  0
    1.4862    2.2759    0.0000 O   0  0
    2.2000   -1.5207    0.0000 O   0  0
    2.9345   -0.2483    0.0000 C   0  0
   -2.1552   -1.5000    0.0000 C   0  0
   -2.8862   -0.2310    0.0000 C   0  0
    2.9448    1.4414    0.0000 C   0  0
    3.6621    0.1724    0.0000 C   0  0
    2.9345   -1.0931    0.0000 O   0  0
   -2.8862   -1.0724    0.0000 C   0  0
   -2.1552   -2.3414    0.0000 C   0  0
   -3.6172    0.1897    0.0000 O   0  0
   -3.6172   -1.5000    0.0000 O   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 22 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
 31 34  1  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 31  1  0
M  END
> <Source_Id>
C08751

> <Synonyms>
Bruceine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bruceine B

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C)[C@@H]24

> <MMDid>
5765

> <Molecular_Formula>
C23H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.163165

$$$$

  SciTegic01210910582D

 29 33  0  0  0  0            999 V2000
    0.5069   -0.1793    0.0000 C   0  0  2  0  0  0
   -0.2138    0.2414    0.0000 C   0  0  1  0  0  0
    1.2345    0.2310    0.0000 C   0  0  2  0  0  0
    0.5034   -1.0138    0.0000 C   0  0  1  0  0  0
    0.1517    0.4207    0.0000 C   0  0
   -0.9414   -0.1724    0.0000 C   0  0  2  0  0  0
   -0.2103    1.0759    0.0000 C   0  0  2  0  0  0
    1.2414    1.0655    0.0000 C   0  0  2  0  0  0
    1.9552   -0.1897    0.0000 C   0  0  2  0  0  0
    1.2276   -0.6034    0.0000 O   0  0
   -0.2241   -1.4345    0.0000 C   0  0
    1.2241   -1.4379    0.0000 O   0  0
    0.6138    1.0966    0.0000 O   0  0
   -0.9448   -1.0103    0.0000 C   0  0  1  0  0  0
   -1.6655    0.2448    0.0000 C   0  0  1  0  0  0
   -0.9483    0.6655    0.0000 C   0  0
    0.5207    1.4897    0.0000 C   0  0  1  0  0  0
   -0.9276    1.5035    0.0000 O   0  0
    1.9621    1.4897    0.0000 C   0  0
    1.9483   -1.0276    0.0000 C   0  0
    2.6862    0.2207    0.0000 O   0  0
   -1.6655   -1.4310    0.0000 C   0  0
   -2.3931   -0.1724    0.0000 C   0  0
   -1.6724    1.0828    0.0000 O   0  0
    0.5276    2.3276    0.0000 O   0  0
    2.6724   -1.4552    0.0000 O   0  0
   -2.3931   -1.0103    0.0000 C   0  0
   -1.6621   -2.2690    0.0000 C   0  0
   -3.1172    0.2448    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  6
  4 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  1
  7 17  1  0
  7 18  1  1
  8 19  1  0
  9 20  1  0
  9 21  1  1
 14 22  1  0
 15 23  1  0
 15 24  1  1
 17 25  1  6
 20 26  2  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
  8 13  1  1
  8 17  1  0
 14 11  1  1
 12 20  1  0
 23 27  1  0
M  END
> <Source_Id>
C08752

> <Synonyms>
Bruceine D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bruceine D

> <Canonical_Smiles>
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@]5(C)OC[C@]34[C@@H]2[C@@H](O)[C@@H]5O

> <MMDid>
5766

> <Molecular_Formula>
C20H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.157685

$$$$

  SciTegic01210910582D

 48 53  0  0  0  0            999 V2000
    0.9690   -0.4897    0.0000 C   0  0  1  0  0  0
    1.6897   -0.0793    0.0000 C   0  0  2  0  0  0
    0.2414   -0.0690    0.0000 C   0  0  1  0  0  0
    0.9621   -1.3172    0.0000 C   0  0  1  0  0  0
    0.6172    0.1069    0.0000 C   0  0
    1.6965    0.7517    0.0000 C   0  0  2  0  0  0
    2.4103   -0.5000    0.0000 C   0  0  2  0  0  0
   -0.4724   -0.4793    0.0000 C   0  0  2  0  0  0
    0.2586    0.7655    0.0000 C   0  0  2  0  0  0
    0.2448   -1.7345    0.0000 C   0  0
    1.6793   -1.7379    0.0000 O   0  0
    0.8621    0.7517    0.0000 O   0  0
    0.9828    1.1759    0.0000 C   0  0  2  0  0  0
    2.4172    1.1690    0.0000 C   0  0
    2.4035   -1.3310    0.0000 C   0  0
    3.1276   -0.0931    0.0000 O   0  0
   -0.4759   -1.3138    0.0000 C   0  0  1  0  0  0
   -1.1931   -0.0621    0.0000 C   0  0
   -0.4793    0.3517    0.0000 C   0  0
   -0.4586    1.1931    0.0000 O   0  0
    0.9897    2.0069    0.0000 O   0  0
    3.1379    0.7517    0.0000 O   0  0
    2.4172    2.0035    0.0000 O   0  0
    3.1241   -1.7552    0.0000 O   0  0
    3.8448   -0.5034    0.0000 C   0  0
   -1.1931   -1.7310    0.0000 C   0  0  1  0  0  0
   -1.9138   -0.4793    0.0000 C   0  0
    3.8586    1.1690    0.0000 C   0  0
    4.5655   -0.0862    0.0000 C   0  0
    3.8448   -1.3379    0.0000 O   0  0
   -1.9138   -1.3138    0.0000 C   0  0
   -1.1897   -2.5621    0.0000 C   0  0
   -2.6379   -0.0621    0.0000 O   0  0
    5.2862   -0.5000    0.0000 C   0  0
   -2.6379   -1.7310    0.0000 O   0  0
   -3.3586    0.3552    0.0000 C   0  0  2  0  0  0
    6.0069   -0.0828    0.0000 C   0  0
    5.2828   -1.3345    0.0000 C   0  0
   -3.3621    1.1793    0.0000 O   0  0
   -4.0724   -0.0621    0.0000 C   0  0  1  0  0  0
   -4.0793    1.5897    0.0000 C   0  0  1  0  0  0
   -4.7897    0.3483    0.0000 C   0  0  2  0  0  0
   -4.0690   -0.8862    0.0000 O   0  0
   -4.7931    1.1724    0.0000 C   0  0  2  0  0  0
   -4.0828    2.4138    0.0000 C   0  0
   -5.5000   -0.0690    0.0000 O   0  0
   -5.5103    1.5828    0.0000 O   0  0
   -4.7966    2.8241    0.0000 O   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  2  0
 22 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  1  0
 26 32  1  6
 27 33  1  0
 29 34  2  0
 31 35  2  0
 36 33  1  1
 34 37  1  0
 34 38  1  0
 36 39  1  0
 36 40  1  0
 39 41  1  0
 40 42  1  0
 40 43  1  6
 41 44  1  0
 41 45  1  1
 42 46  1  1
 44 47  1  6
 45 48  1  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 31  1  0
 42 44  1  0
M  END
> <Source_Id>
C08753

> <Synonyms>
Bruceoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bruceoside A

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C(=O)C(=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24

> <MMDid>
5767

> <Molecular_Formula>
C32H42O16

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.24729

$$$$

  SciTegic01210910582D

 37 41  0  0  0  0            999 V2000
   -0.3552   -0.2034    0.0000 C   0  0  1  0  0  0
    0.3724    0.2172    0.0000 C   0  0  2  0  0  0
   -1.0897    0.2241    0.0000 C   0  0  1  0  0  0
   -0.3621   -1.0448    0.0000 C   0  0  1  0  0  0
   -0.4172    0.3655    0.0000 C   0  0
    0.3828    1.0586    0.0000 C   0  0  2  0  0  0
    1.0966   -0.2138    0.0000 C   0  0  2  0  0  0
   -1.8207   -0.1931    0.0000 C   0  0  2  0  0  0
   -1.0793    1.0690    0.0000 C   0  0  2  0  0  0
   -1.0931   -1.4655    0.0000 C   0  0
    0.3655   -1.4724    0.0000 O   0  0
   -0.1586    1.0069    0.0000 O   0  0
   -0.3414    1.4862    0.0000 C   0  0  2  0  0  0
    1.1207    1.4724    0.0000 C   0  0
    1.0966   -1.0586    0.0000 C   0  0
    1.8138    0.1931    0.0000 O   0  0
   -1.8241   -1.0414    0.0000 C   0  0  1  0  0  0
   -2.5517    0.2276    0.0000 C   0  0
   -1.8276    0.6517    0.0000 C   0  0
   -1.8138    1.4966    0.0000 O   0  0
   -0.3379    2.3345    0.0000 O   0  0
    1.8414    1.0414    0.0000 O   0  0
    1.1276    2.3172    0.0000 O   0  0
    1.8310   -1.4828    0.0000 O   0  0
    2.5448   -0.2207    0.0000 C   0  0
   -2.5517   -1.4621    0.0000 C   0  0
   -3.2862   -0.1931    0.0000 C   0  0
    2.5690    1.4690    0.0000 C   0  0
    3.2759    0.2000    0.0000 C   0  0
    2.5448   -1.0724    0.0000 O   0  0
   -3.2862   -1.0414    0.0000 C   0  0
   -2.5517   -2.3103    0.0000 C   0  0
   -4.0207    0.2276    0.0000 O   0  0
    4.0069   -0.2172    0.0000 C   0  0
   -4.0207   -1.4621    0.0000 O   0  0
    4.7379    0.2034    0.0000 C   0  0
    4.0069   -1.0690    0.0000 C   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 22 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
 29 34  2  0
 31 35  1  0
 34 36  1  0
 34 37  1  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 31  1  0
M  END
> <Source_Id>
C08754

> <Synonyms>
Brusatol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brusatol

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24

> <MMDid>
5768

> <Molecular_Formula>
C26H32O11

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.194465

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   -0.2345   -0.1379    0.0000 C   0  0  2  0  0  0
   -0.9621    0.2897    0.0000 C   0  0  1  0  0  0
    0.5000    0.2793    0.0000 C   0  0  1  0  0  0
   -0.2414   -0.9828    0.0000 C   0  0  1  0  0  0
   -0.0828    0.4690    0.0000 C   0  0
   -1.6931   -0.1276    0.0000 C   0  0  2  0  0  0
   -0.9552    1.1345    0.0000 C   0  0  1  0  0  0
    1.2310   -0.1517    0.0000 C   0  0  2  0  0  0
    0.5069    1.1241    0.0000 C   0  0  2  0  0  0
   -0.9690   -1.4000    0.0000 C   0  0
    0.4897   -1.4069    0.0000 O   0  0
   -0.4241    1.1103    0.0000 O   0  0
   -1.6965   -0.9759    0.0000 C   0  0  1  0  0  0
   -2.4276    0.2931    0.0000 C   0  0  1  0  0  0
   -1.7035    0.7172    0.0000 C   0  0
   -0.2172    1.5517    0.0000 C   0  0  1  0  0  0
   -1.6828    1.5655    0.0000 O   0  0
    1.2241   -0.9931    0.0000 C   0  0
    1.9517    0.2517    0.0000 O   0  0
    1.2414    1.5414    0.0000 C   0  0
   -2.4276   -1.3966    0.0000 C   0  0
   -3.1586   -0.1276    0.0000 C   0  0
   -2.4276    1.1379    0.0000 O   0  0
   -0.2103    2.3966    0.0000 O   0  0
    1.9552   -1.4207    0.0000 O   0  0
    2.6793   -0.1655    0.0000 C   0  0
   -3.1586   -0.9759    0.0000 C   0  0
   -2.4241   -2.2448    0.0000 C   0  0
   -3.8966    0.2931    0.0000 O   0  0
    3.4138    0.2552    0.0000 C   0  0
    2.6828   -1.0138    0.0000 O   0  0
    4.1414   -0.1586    0.0000 C   0  0
    4.8759    0.2621    0.0000 C   0  0
    4.1448   -1.0103    0.0000 C   0  0
  2  1  1  1
  3  1  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  6
 13 21  1  0
 14 22  1  0
 14 23  1  1
 16 24  1  6
 18 25  2  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  2  0
 26 30  1  0
 26 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
  7 12  1  1
  9 16  1  0
 13 10  1  1
 11 18  1  0
 22 27  1  0
M  END
> <Source_Id>
C08755

> <Synonyms>
Castelanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Castelanone

> <Canonical_Smiles>
CC(C)CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O

> <MMDid>
5769

> <Molecular_Formula>
C25H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.220285

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    0.6586   -0.1966    0.0000 C   0  0  1  0  0  0
   -0.0759    0.2379    0.0000 C   0  0  1  0  0  0
    0.6552   -1.0414    0.0000 C   0  0  1  0  0  0
    1.3966    0.2207    0.0000 C   0  0  2  0  0  0
    0.7690    0.4172    0.0000 C   0  0
   -0.8138   -0.1897    0.0000 C   0  0  2  0  0  0
   -0.0690    1.0862    0.0000 C   0  0  1  0  0  0
   -0.0828   -1.4655    0.0000 C   0  0
    1.3862   -1.4724    0.0000 O   0  0
    1.4034    1.0724    0.0000 C   0  0  2  0  0  0
    2.1310   -0.2069    0.0000 C   0  0
    0.3862    1.0172    0.0000 O   0  0
   -0.8172   -1.0379    0.0000 C   0  0  1  0  0  0
   -1.5448    0.2414    0.0000 C   0  0  1  0  0  0
   -0.8207    0.6655    0.0000 C   0  0
    0.6724    1.5035    0.0000 C   0  0  1  0  0  0
   -0.8000    1.5172    0.0000 O   0  0
    2.1207   -1.0552    0.0000 C   0  0
    2.1414    1.4931    0.0000 C   0  0
   -1.5448   -1.4621    0.0000 C   0  0
   -2.2862   -0.1897    0.0000 C   0  0  2  0  0  0
   -1.5448    1.0897    0.0000 O   0  0
    0.6793    2.3552    0.0000 O   0  0
    2.8586   -1.4862    0.0000 O   0  0
   -2.2862   -1.0379    0.0000 C   0  0
   -1.5517   -2.3138    0.0000 C   0  0
   -3.0207    0.2414    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  6
 13 20  1  0
 14 21  1  0
 14 22  1  1
 16 23  1  6
 18 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  1  6
  7 12  1  1
 13  8  1  1
 10 16  1  0
 11 18  1  0
 21 25  1  0
M  END
> <Source_Id>
C08756

> <Synonyms>
Chaparrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chaparrin

> <Canonical_Smiles>
C[C@H]1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)C[C@@H]14

> <MMDid>
5770

> <Molecular_Formula>
C20H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.183505

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    0.6414   -0.2000    0.0000 C   0  0  1  0  0  0
   -0.0828    0.2310    0.0000 C   0  0  1  0  0  0
    0.6379   -1.0414    0.0000 C   0  0  1  0  0  0
    1.3793    0.2172    0.0000 C   0  0  2  0  0  0
    0.8862    0.4966    0.0000 C   0  0
   -0.8172   -0.1897    0.0000 C   0  0  2  0  0  0
   -0.0759    1.0724    0.0000 C   0  0  1  0  0  0
   -0.0897   -1.4621    0.0000 C   0  0
    1.3690   -1.4690    0.0000 O   0  0
    1.3862    1.0621    0.0000 C   0  0  2  0  0  0
    2.1103   -0.2103    0.0000 C   0  0
    0.5000    1.0483    0.0000 O   0  0
   -0.8207   -1.0379    0.0000 C   0  0  1  0  0  0
   -1.5483    0.2310    0.0000 C   0  0  1  0  0  0
   -0.8241    0.6586    0.0000 C   0  0
    0.6586    1.4897    0.0000 C   0  0  1  0  0  0
   -0.8034    1.5035    0.0000 O   0  0
    2.1000   -1.0552    0.0000 C   0  0
    2.1207    1.4793    0.0000 C   0  0
   -1.5483   -1.4586    0.0000 C   0  0
   -2.2828   -0.1897    0.0000 C   0  0
   -1.5483    1.0793    0.0000 O   0  0
    0.6655    2.3379    0.0000 O   0  0
    2.8310   -1.4828    0.0000 O   0  0
   -2.2828   -1.0379    0.0000 C   0  0
   -1.5483   -2.3034    0.0000 C   0  0
   -3.0172    0.2345    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  6
 13 20  1  0
 14 21  1  0
 14 22  1  1
 16 23  1  6
 18 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
  7 12  1  1
 13  8  1  1
 10 16  1  0
 11 18  1  0
 21 25  1  0
M  END
> <Source_Id>
C08757

> <Synonyms>
Chaparrinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chaparrinone

> <Canonical_Smiles>
C[C@H]1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)C[C@@H]14

> <MMDid>
5771

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -0.0552    0.2586    0.0000 C   0  0  1  0  0  0
    0.6586   -0.1586    0.0000 C   0  0  2  0  0  0
   -0.7759   -0.1517    0.0000 C   0  0  2  0  0  0
   -0.0483    1.0862    0.0000 C   0  0
    1.3793    0.2448    0.0000 C   0  0  2  0  0  0
    0.6552   -0.9862    0.0000 C   0  0  1  0  0  0
    0.6517    0.6724    0.0000 C   0  0
   -0.7793   -0.9793    0.0000 C   0  0  1  0  0  0
   -1.4897    0.2621    0.0000 C   0  0  1  0  0  0
   -0.7828    0.6759    0.0000 C   0  0
    0.6724    1.4931    0.0000 C   0  0  2  0  0  0
   -0.7621    1.5069    0.0000 O   0  0
    1.3862    1.0724    0.0000 C   0  0  2  0  0  0
    2.0966   -0.1724    0.0000 C   0  0
   -0.0621   -1.4000    0.0000 C   0  0
    1.3690   -1.4069    0.0000 O   0  0
   -1.4897   -1.3966    0.0000 C   0  0  1  0  0  0
   -2.2069   -0.1517    0.0000 C   0  0  2  0  0  0
   -1.4897    1.0897    0.0000 O   0  0
    0.6793    2.3241    0.0000 O   0  0
    2.1069    1.4828    0.0000 C   0  0
    2.0897   -0.9966    0.0000 C   0  0
   -2.2069   -0.9793    0.0000 C   0  0
   -1.4897   -2.2276    0.0000 C   0  0
   -2.9241    0.2621    0.0000 O   0  0
    2.8034   -1.4207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  2  0
  5 13  1  0
  5 14  1  6
  6 15  1  6
  6 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  1
 11 20  1  1
 13 21  1  6
 14 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  6
 22 26  2  0
  8 15  1  1
 11 13  1  0
 16 22  1  0
 18 23  1  0
M  END
> <Source_Id>
C08758

> <Synonyms>
Chaparrolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chaparrolide

> <Canonical_Smiles>
C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](O)C(=O)[C@H]2[C@@]34C

> <MMDid>
5772

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.0034    0.1276    0.0000 C   0  0  1  0  0  0
    0.7069   -0.2862    0.0000 C   0  0  2  0  0  0
   -0.7103   -0.2793    0.0000 C   0  0  2  0  0  0
    0.0069    0.9448    0.0000 C   0  0  2  0  0  0
    1.4172    0.1138    0.0000 C   0  0  2  0  0  0
    0.7069   -1.1069    0.0000 C   0  0
    0.7000    0.5379    0.0000 C   0  0
   -0.7138   -1.1000    0.0000 C   0  0  1  0  0  0
   -1.4172    0.1276    0.0000 C   0  0  1  0  0  0
   -0.7172    0.5414    0.0000 C   0  0
    0.7207    1.3517    0.0000 C   0  0  1  0  0  0
   -0.7000    1.3621    0.0000 O   0  0
    1.4241    0.9345    0.0000 C   0  0  2  0  0  0
    2.0000    0.7034    0.0000 C   0  0
   -0.0069   -1.5138    0.0000 C   0  0
    1.4172   -1.5207    0.0000 O   0  0
   -1.4172   -1.5138    0.0000 C   0  0
   -2.1310   -0.2793    0.0000 C   0  0
   -1.4172    0.9517    0.0000 O   0  0
    1.5103    1.5655    0.0000 O   0  0
    2.2172    1.1517    0.0000 C   0  0
    2.7897    0.4931    0.0000 O   0  0
   -2.1310   -1.1000    0.0000 C   0  0
   -1.4172   -2.3345    0.0000 C   0  0
   -2.8448    0.1310    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  1
  5 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  2  0
  8 17  1  0
  9 18  1  0
  9 19  1  1
 11 20  1  6
 13 21  1  6
 14 22  2  0
 17 23  2  0
 17 24  1  0
 18 25  2  0
  8 15  1  1
 11 13  1  0
 14 20  1  0
 18 23  1  0
M  END
> <Source_Id>
C08759

> <Synonyms>
Eurycomalactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eurycomalactone

> <Canonical_Smiles>
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]3(C)[C@H]([C@H]2O)[C@@]4(C)[C@H](O)C(=O)C=C(C)[C@@H]4CC3=O

> <MMDid>
5773

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
   -0.3172   -0.2276    0.0000 C   0  0  2  0  0  0
   -1.0379    0.1966    0.0000 C   0  0  1  0  0  0
    0.4172    0.1862    0.0000 C   0  0  1  0  0  0
   -0.3207   -1.0655    0.0000 C   0  0  1  0  0  0
   -0.0759    0.4172    0.0000 C   0  0
   -1.7690   -0.2207    0.0000 C   0  0  2  0  0  0
   -1.0310    1.0379    0.0000 C   0  0  1  0  0  0
    1.1414   -0.2379    0.0000 C   0  0  2  0  0  0
    0.4241    1.0241    0.0000 C   0  0  2  0  0  0
   -1.0448   -1.4897    0.0000 C   0  0
    0.4069   -1.4966    0.0000 O   0  0
   -0.5034    0.9655    0.0000 O   0  0
   -1.7724   -1.0621    0.0000 C   0  0  1  0  0  0
   -2.4931    0.2000    0.0000 C   0  0  1  0  0  0
   -1.7759    0.6207    0.0000 C   0  0
   -0.3034    1.4517    0.0000 C   0  0  1  0  0  0
   -1.7655    1.4586    0.0000 O   0  0
    1.1345   -1.0828    0.0000 C   0  0
    1.8690    0.1897    0.0000 O   0  0
    1.1552    1.4414    0.0000 C   0  0
   -2.4931   -1.4862    0.0000 C   0  0
   -3.2276   -0.2207    0.0000 C   0  0  2  0  0  0
   -2.4931    1.0414    0.0000 O   0  0
   -0.2966    2.2931    0.0000 O   0  0
    1.8621   -1.5103    0.0000 O   0  0
    2.5966   -0.2241    0.0000 C   0  0
   -3.2276   -1.0621    0.0000 C   0  0
   -2.4931   -2.3276    0.0000 C   0  0
   -3.9586    0.2000    0.0000 O   0  0
    3.3241    0.2000    0.0000 C   0  0  1  0  0  0
    2.6034   -1.0655    0.0000 O   0  0
    4.0517   -0.2103    0.0000 C   0  0
    3.7379    0.9310    0.0000 C   0  0
    2.8966    0.9310    0.0000 O   0  0
    4.7759    0.2138    0.0000 C   0  0
  2  1  1  1
  3  1  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  6
 13 21  1  0
 14 22  1  0
 14 23  1  1
 16 24  1  6
 18 25  2  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  6
 26 30  1  0
 26 31  2  0
 30 32  1  0
 30 33  1  6
 30 34  1  1
 32 35  1  0
  7 12  1  1
  9 16  1  0
 13 10  1  1
 11 18  1  0
 22 27  1  0
M  END
> <Source_Id>
C08760

> <Synonyms>
Glaucarubin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaucarubin

> <Canonical_Smiles>
CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O

> <MMDid>
5774

> <Molecular_Formula>
C25H36O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.23085

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.1897    0.6276    0.0000 C   0  0
    0.1828   -0.1793    0.0000 C   0  0
   -1.2000    0.6310    0.0000 C   0  0
    0.8897    1.0207    0.0000 C   0  0
    0.8759   -0.5862    0.0000 C   0  0
   -0.5069   -0.5828    0.0000 O   0  0
   -1.2034   -0.1759    0.0000 C   0  0
   -1.8931    1.0310    0.0000 C   0  0
    1.5862    0.6172    0.0000 C   0  0
    0.8966    1.8241    0.0000 O   0  0
    1.5793   -0.1931    0.0000 C   0  0
    0.8690   -1.3897    0.0000 O   0  0
   -1.8931   -0.5759    0.0000 C   0  0
   -2.5931    0.6310    0.0000 C   0  0
    2.2828    1.0103    0.0000 O   0  0
    0.2034    2.2345    0.0000 C   0  0
    2.2690   -0.6000    0.0000 O   0  0
    1.5655   -1.8000    0.0000 C   0  0
   -2.5931   -0.1759    0.0000 C   0  0
   -1.8897   -1.3793    0.0000 O   0  0
    2.9690   -0.2000    0.0000 C   0  0
   -2.5862   -1.7862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 17 21  1  0
 20 22  1  0
  6  7  1  0
  9 11  1  0
 14 19  1  0
M  END
> <Source_Id>
C08761

> <Synonyms>
6-Methoxy-alpha-pyrufuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methoxy-alpha-pyrufuran

> <Canonical_Smiles>
COc1cccc2c1oc3c(OC)c(OC)c(O)c(OC)c23

> <MMDid>
5775

> <Molecular_Formula>
C16H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.09469

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.3793    0.3172    0.0000 C   0  0
    0.3759   -0.5103    0.0000 C   0  0
   -0.3310    0.7310    0.0000 C   0  0
    1.1690    0.5690    0.0000 C   0  0
   -0.3310   -0.9207    0.0000 C   0  0
    1.1621   -0.7690    0.0000 O   0  0
   -1.0483    0.3172    0.0000 C   0  0
    1.6517   -0.1000    0.0000 C   0  0
   -1.0483   -0.5069    0.0000 C   0  0
   -1.7621    0.7310    0.0000 C   0  0
    2.4759   -0.1034    0.0000 C   0  0
   -1.7621   -0.9207    0.0000 O   0  0
   -1.7621    1.5552    0.0000 C   0  0
   -2.4759    0.3207    0.0000 O   0  0
    2.8862   -0.8207    0.0000 C   0  0
    2.8931    0.6103    0.0000 C   0  0
   -2.4759   -0.5069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C08762

> <Synonyms>
6-O-Methyleuparin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-Methyleuparin

> <Canonical_Smiles>
COc1cc2oc(cc2cc1C(=O)C)C(=C)C

> <MMDid>
5776

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
   -0.3172   -0.2276    0.0000 C   0  0  2  0  0  0
   -1.0414    0.1966    0.0000 C   0  0  1  0  0  0
    0.4138    0.1862    0.0000 C   0  0  1  0  0  0
   -0.3207   -1.0655    0.0000 C   0  0  1  0  0  0
   -0.0345    0.3724    0.0000 C   0  0
   -1.7724   -0.2207    0.0000 C   0  0  2  0  0  0
   -1.0345    1.0379    0.0000 C   0  0  1  0  0  0
    1.1379   -0.2379    0.0000 C   0  0  2  0  0  0
    0.4207    1.0241    0.0000 C   0  0  2  0  0  0
   -1.0483   -1.4897    0.0000 C   0  0
    0.4034   -1.4966    0.0000 O   0  0
   -0.4621    1.0138    0.0000 O   0  0
   -1.7759   -1.0621    0.0000 C   0  0  1  0  0  0
   -2.4966    0.2000    0.0000 C   0  0  1  0  0  0
   -1.7793    0.6207    0.0000 C   0  0
   -0.3034    1.4517    0.0000 C   0  0  1  0  0  0
   -1.7621    1.4621    0.0000 O   0  0
    1.1310   -1.0828    0.0000 C   0  0
    1.8655    0.1862    0.0000 O   0  0
    1.1517    1.4414    0.0000 C   0  0
   -2.4966   -1.4862    0.0000 C   0  0
   -3.2310   -0.2207    0.0000 C   0  0
   -2.4966    1.0414    0.0000 O   0  0
   -0.2966    2.2931    0.0000 O   0  0
    1.8586   -1.5103    0.0000 O   0  0
    2.5931   -0.2241    0.0000 C   0  0
   -3.2310   -1.0621    0.0000 C   0  0
   -2.4966   -2.3276    0.0000 C   0  0
   -3.9586    0.2000    0.0000 O   0  0
    3.3207    0.2000    0.0000 C   0  0  1  0  0  0
    2.6034   -1.0655    0.0000 O   0  0
    4.0483   -0.2138    0.0000 C   0  0
    3.7379    0.9310    0.0000 C   0  0
    2.8931    0.9310    0.0000 O   0  0
    4.7724    0.2138    0.0000 C   0  0
  2  1  1  1
  3  1  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  6
 13 21  1  0
 14 22  1  0
 14 23  1  1
 16 24  1  6
 18 25  2  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  2  0
 26 30  1  0
 26 31  2  0
 30 32  1  0
 30 33  1  6
 30 34  1  1
 32 35  1  0
  7 12  1  1
  9 16  1  0
 13 10  1  1
 11 18  1  0
 22 27  1  0
M  END
> <Source_Id>
C08763

> <Synonyms>
Glaucarubinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaucarubinone

> <Canonical_Smiles>
CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O

> <MMDid>
5777

> <Molecular_Formula>
C25H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2152

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
    0.5448   -0.2069    0.0000 C   0  0  2  0  0  0
   -0.1828    0.2207    0.0000 C   0  0  1  0  0  0
    1.2793    0.2103    0.0000 C   0  0  2  0  0  0
    0.5379   -1.0483    0.0000 C   0  0  1  0  0  0
    0.6966    0.4414    0.0000 C   0  0
   -0.9172   -0.1966    0.0000 C   0  0  2  0  0  0
   -0.1759    1.0655    0.0000 C   0  0  1  0  0  0
    1.2862    1.0552    0.0000 C   0  0  2  0  0  0
    2.0103   -0.2172    0.0000 C   0  0  2  0  0  0
   -0.1897   -1.4690    0.0000 C   0  0
    1.2690   -1.4759    0.0000 O   0  0
    0.4448    1.0828    0.0000 O   0  0
   -0.9241   -1.0448    0.0000 C   0  0  1  0  0  0
   -1.6483    0.2241    0.0000 C   0  0  1  0  0  0
   -0.9276    0.6517    0.0000 C   0  0
    0.5552    1.4828    0.0000 C   0  0  1  0  0  0
   -0.9103    1.4931    0.0000 O   0  0
    2.0207    1.4724    0.0000 C   0  0
    2.0035   -1.0621    0.0000 C   0  0
    2.7483    0.2000    0.0000 O   0  0
   -1.6483   -1.4655    0.0000 C   0  0
   -2.3828   -0.1966    0.0000 C   0  0
   -1.6483    1.0724    0.0000 O   0  0
    0.5621    2.3310    0.0000 O   0  0
    2.7345   -1.4897    0.0000 O   0  0
   -2.3828   -1.0448    0.0000 C   0  0
   -1.6448   -2.3138    0.0000 C   0  0
   -3.1172    0.2241    0.0000 O   0  0
  2  1  1  1
  3  1  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  6
  9 19  1  0
  9 20  1  1
 13 21  1  0
 14 22  1  0
 14 23  1  1
 16 24  1  6
 19 25  2  0
 21 26  2  0
 21 27  1  0
 22 28  2  0
  7 12  1  1
  8 16  1  0
 13 10  1  1
 11 19  1  0
 22 26  1  0
M  END
> <Source_Id>
C08764

> <Synonyms>
Glaucarubolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaucarubolone

> <Canonical_Smiles>
C[C@H]1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](O)[C@@H]14

> <MMDid>
5778

> <Molecular_Formula>
C20H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.16277

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   -2.0138   -0.5517    0.0000 C   0  0  2  0  0  0
   -1.2931   -0.9655    0.0000 C   0  0
   -2.6103    0.0414    0.0000 O   0  0
   -2.7345   -0.9759    0.0000 C   0  0
   -2.0172    0.2862    0.0000 C   0  0
   -0.5828   -0.5586    0.0000 C   0  0
   -3.4690    0.2759    0.0000 C   0  0  2  0  0  0
   -3.4655   -0.5586    0.0000 C   0  0
   -2.7448    0.7034    0.0000 C   0  0
    0.1310   -0.9655    0.0000 C   0  0
   -0.5828    0.2655    0.0000 C   0  0
   -4.1862   -0.9862    0.0000 C   0  0
   -4.1897   -0.1345    0.0000 C   0  0
    0.8414   -0.5552    0.0000 C   0  0
    0.1276   -1.7862    0.0000 C   0  0
    0.1310    0.6724    0.0000 C   0  0  2  0  0  0
    0.8414    0.2655    0.0000 C   0  0  1  0  0  0
    1.6207   -0.8069    0.0000 C   0  0
    0.8379   -2.1931    0.0000 O   0  0
   -0.5862   -2.1931    0.0000 O   0  0
    0.1310    1.4931    0.0000 O   0  0
    1.6207    0.5207    0.0000 C   0  0  1  0  0  0
    0.8345    1.0828    0.0000 C   0  0
    2.1000   -0.1414    0.0000 C   0  0
    2.3310    0.9310    0.0000 C   0  0  1  0  0  0
    1.6172    1.3448    0.0000 C   0  0
    3.0379    0.5241    0.0000 C   0  0
    2.3276    1.7552    0.0000 C   0  0
    3.7483    0.9310    0.0000 C   0  0
    4.4586    0.5241    0.0000 O   0  0
    3.7414    1.7552    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  7  3  1  1
  4  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 16 21  1  1
 17 22  1  0
 17 23  1  6
 18 24  1  0
 22 25  1  0
 22 26  1  1
 25 27  1  0
 25 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  2  0
  7  8  1  0
  7  9  1  0
 16 17  1  0
 22 24  1  0
M  END
> <Source_Id>
C08765

> <Synonyms>
Glycinoeclepin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycinoeclepin A

> <Canonical_Smiles>
C[C@H](CC(=O)O)[C@]1(C)CC=C2C(=C(C[C@]34CC[C@H](O3)C(C)(C)C4)C[C@@H](O)[C@@]12C)C(=O)O

> <MMDid>
5779

> <Molecular_Formula>
C25H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.25119

$$$$

  SciTegic01210910582D

 37 42  0  0  0  0            999 V2000
    0.9172    0.2517    0.0000 C   0  0  2  0  0  0
    0.2069   -0.1586    0.0000 C   0  0  2  0  0  0
    0.9207    1.0793    0.0000 C   0  0  2  0  0  0
    1.6241   -0.1621    0.0000 C   0  0  2  0  0  0
    0.9103   -0.5655    0.0000 O   0  0
    0.0379   -0.9655    0.0000 C   0  0  1  0  0  0
   -0.5034    0.2517    0.0000 C   0  0  1  0  0  0
    0.2000    0.6655    0.0000 C   0  0
    1.6379    1.4897    0.0000 C   0  0  2  0  0  0
    0.2069    1.4931    0.0000 C   0  0
    0.9138    1.9035    0.0000 C   0  0
    2.3448    0.2448    0.0000 C   0  0
   -0.7828   -1.0517    0.0000 C   0  0  1  0  0  0
    0.3724   -1.7172    0.0000 O   0  0
    0.8448   -1.1793    0.0000 O   0  0
   -1.1172   -0.2966    0.0000 C   0  0  2  0  0  0
   -0.5069    1.0793    0.0000 C   0  0
    1.6345    2.3138    0.0000 C   0  0
    2.3483    1.0724    0.0000 O   0  0
    3.0552   -0.1621    0.0000 O   0  0
   -0.9517   -1.8552    0.0000 C   0  0
   -1.6207   -1.0483    0.0000 O   0  0
   -0.2379   -2.2690    0.0000 C   0  0
   -1.8310    0.1138    0.0000 C   0  0
   -1.1241    0.5241    0.0000 C   0  0
    1.0207    2.8621    0.0000 C   0  0
    2.3414    2.7276    0.0000 C   0  0
   -1.7172   -2.2034    0.0000 O   0  0
    0.1759   -2.9862    0.0000 C   0  0
   -0.6621   -2.9862    0.0000 C   0  0
   -2.5448   -0.3000    0.0000 C   0  0
    1.3448    3.6138    0.0000 C   0  0
    2.1690    3.5310    0.0000 O   0  0
   -2.5483   -1.1276    0.0000 C   0  0
   -3.2655   -1.5310    0.0000 O   0  0
   -1.8379   -1.5379    0.0000 O   0  0
   -3.9828   -1.1241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
  3 11  1  6
  4 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  1
  9 18  1  6
  9 19  1  0
 12 20  2  0
 13 21  1  0
 13 22  1  1
 14 23  1  0
 16 24  1  0
 16 25  1  1
 18 26  1  0
 18 27  2  0
 21 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  2  0
 26 32  2  0
 27 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
  4  5  1  1
 10 17  1  0
 12 19  1  0
 13 16  1  0
 21 23  1  0
 32 33  1  0
M  END
> <Source_Id>
C08766

> <Synonyms>
Harrisonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Harrisonin

> <Canonical_Smiles>
COC(=O)\C=C/[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@]5(O)OC(C)(C)C(=O)[C@]15O)c6cocc6

> <MMDid>
5780

> <Molecular_Formula>
C27H32O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.19955

$$$$

  SciTegic01210910582D

 38 44  0  0  0  0            999 V2000
    1.4172   -0.0034    0.0000 C   0  0  1  0  0  0
    0.7241   -0.3897    0.0000 C   0  0  1  0  0  0
    2.1759   -0.2379    0.0000 C   0  0  2  0  0  0
    1.4103    0.8000    0.0000 C   0  0  2  0  0  0
    1.5966   -0.7793    0.0000 O   0  0
    0.0310    0.0172    0.0000 C   0  0  1  0  0  0
    0.7241   -1.1862    0.0000 C   0  0  1  0  0  0
    0.7138    0.4138    0.0000 C   0  0
    2.6379    0.4069    0.0000 C   0  0
    2.1690    1.0517    0.0000 C   0  0  1  0  0  0
    0.7379    1.2069    0.0000 C   0  0  2  0  0  0
    1.4517    1.6035    0.0000 C   0  0
   -0.6621   -0.3828    0.0000 C   0  0  2  0  0  0
    0.0379    0.8103    0.0000 C   0  0
    0.0241   -1.5759    0.0000 C   0  0
    1.4069   -1.5793    0.0000 O   0  0
    2.4207    1.8345    0.0000 C   0  0
    0.7310    2.0069    0.0000 O   0  0
   -0.6655   -1.1793    0.0000 C   0  0  1  0  0  0
   -1.3483    0.0207    0.0000 C   0  0  2  0  0  0
   -0.6724    0.2552    0.0000 C   0  0
   -0.6517    1.2172    0.0000 O   0  0
    1.9345    2.4966    0.0000 C   0  0
    3.2034    2.0897    0.0000 C   0  0
   -1.3483   -1.5724    0.0000 C   0  0  2  0  0  0
   -2.0414   -0.3828    0.0000 C   0  0
   -1.3586    0.8172    0.0000 O   0  0
   -1.6035   -0.7207    0.0000 O   0  0
    2.4172    3.1621    0.0000 C   0  0
    3.2000    2.9138    0.0000 O   0  0
   -2.0414   -1.1793    0.0000 C   0  0  1  0  0  0
   -1.6035   -2.2517    0.0000 C   0  0
   -1.1379   -2.3621    0.0000 C   0  0
   -2.7345   -1.5690    0.0000 O   0  0
   -2.3586   -2.6586    0.0000 O   0  0
   -3.4138   -1.1759    0.0000 C   0  0
   -4.1103   -1.5621    0.0000 C   0  0
   -3.4103   -0.3793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  6
 10 17  1  6
 11 18  1  6
 13 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  2  0
 17 23  1  0
 17 24  2  0
 19 25  1  0
 20 26  1  0
 20 27  1  6
 21 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  1  1
 25 33  1  6
 31 34  1  6
 32 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  3  5  1  1
  9 10  1  0
 11 14  1  0
 19 15  1  1
 26 31  1  0
 28 32  1  0
 29 30  1  0
M  END
> <Source_Id>
C08767

> <Synonyms>
12alpha-Hydroxyamoorstatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Hydroxyamoorstatin

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]4(C)[C@@H]3C(=O)[C@H](O)[C@@]5(C)[C@@H](C[C@H]6O[C@@]456)c7cocc7

> <MMDid>
5781

> <Molecular_Formula>
C28H36O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.23085

$$$$

  SciTegic01210910582D

 35 40  0  0  0  0            999 V2000
    0.9276   -0.2517    0.0000 C   0  0  1  0  0  0
    0.2069   -0.6724    0.0000 C   0  0  1  0  0  0
    1.6552   -0.6690    0.0000 C   0  0  2  0  0  0
    0.9276    0.5862    0.0000 C   0  0  2  0  0  0
    0.9241   -1.0655    0.0000 O   0  0
   -0.5138   -0.2621    0.0000 C   0  0  1  0  0  0
    0.2069   -1.5000    0.0000 C   0  0
    0.2034    0.1483    0.0000 C   0  0
    2.3793   -0.2552    0.0000 C   0  0
    1.6483    1.0035    0.0000 C   0  0  1  0  0  0
    0.1966    0.9897    0.0000 C   0  0
    0.9241    1.4069    0.0000 C   0  0
   -1.2241   -0.6724    0.0000 C   0  0  2  0  0  0
   -0.5241    0.5690    0.0000 C   0  0
   -0.5138   -1.9207    0.0000 C   0  0
    0.9138   -1.9103    0.0000 O   0  0
    2.3759    0.5897    0.0000 O   0  0
    3.0897   -0.6655    0.0000 O   0  0
    1.6448    1.8276    0.0000 C   0  0
   -1.2241   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.0138   -0.4241    0.0000 C   0  0  2  0  0  0
   -0.6138   -0.1034    0.0000 C   0  0
    0.9759    2.3069    0.0000 C   0  0
    2.3069    2.3138    0.0000 C   0  0
   -1.9414   -1.9138    0.0000 C   0  0
   -2.1966    0.3862    0.0000 C   0  0
   -2.6172   -0.9862    0.0000 O   0  0
   -0.8000    0.7069    0.0000 O   0  0
    1.2310    3.0862    0.0000 C   0  0
    2.0448    3.0897    0.0000 O   0  0
   -1.9448   -2.7448    0.0000 C   0  0
   -2.5379   -2.4966    0.0000 C   0  0
   -2.7483   -1.6897    0.0000 O   0  0
   -1.5966    0.9448    0.0000 C   0  0
   -1.7793    1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  0
  9 18  2  0
 10 19  1  6
 13 20  1  0
 13 21  1  0
 13 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  1
 21 26  1  0
 21 27  1  1
 22 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  1  0
 25 33  1  0
 26 34  1  0
 34 35  2  0
  3  5  1  1
 10 17  1  0
 11 14  1  0
 15 20  1  0
 28 34  1  0
 29 30  1  0
M  END
> <Source_Id>
C08768

> <Synonyms>
Ichangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ichangin

> <Canonical_Smiles>
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)c5cocc5)[C@]16COC(=O)C[C@@H]6O

> <MMDid>
5782

> <Molecular_Formula>
C26H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.204635

$$$$

  SciTegic01210910582D

 37 41  0  0  0  0            999 V2000
   -0.3931   -0.2759    0.0000 C   0  0  1  0  0  0
    0.3414    0.1379    0.0000 C   0  0  2  0  0  0
   -1.1138    0.1483    0.0000 C   0  0  1  0  0  0
   -0.3966   -1.1138    0.0000 C   0  0  1  0  0  0
   -0.6207    0.4103    0.0000 C   0  0
    0.3448    0.9759    0.0000 C   0  0  2  0  0  0
    1.0655   -0.2862    0.0000 C   0  0  2  0  0  0
   -1.8483   -0.2690    0.0000 C   0  0  2  0  0  0
   -1.1069    0.9897    0.0000 C   0  0  2  0  0  0
   -1.1207   -1.5379    0.0000 C   0  0
    0.3276   -1.5448    0.0000 O   0  0
   -0.2793    0.9655    0.0000 O   0  0
   -0.3793    1.4034    0.0000 C   0  0  2  0  0  0
    1.0690    1.3966    0.0000 C   0  0
    1.0586   -1.1310    0.0000 C   0  0
    1.8000    0.1276    0.0000 O   0  0
   -1.8517   -1.1103    0.0000 C   0  0  1  0  0  0
   -2.5724    0.1517    0.0000 C   0  0  1  0  0  0
   -1.8552    0.5724    0.0000 C   0  0
   -1.8414    1.4103    0.0000 O   0  0
   -0.3828    2.2483    0.0000 O   0  0
    1.8000    0.9759    0.0000 O   0  0
    1.0690    2.2414    0.0000 O   0  0
    1.7862   -1.5586    0.0000 O   0  0
    2.5207   -0.2897    0.0000 C   0  0
   -2.5724   -1.5345    0.0000 C   0  0
   -3.3034   -0.2690    0.0000 C   0  0
   -2.5793    0.9931    0.0000 O   0  0
    2.5276    1.3966    0.0000 C   0  0
    3.2483    0.1310    0.0000 C   0  0
    2.5207   -1.1345    0.0000 O   0  0
   -3.3034   -1.1103    0.0000 C   0  0
   -2.5690   -2.3759    0.0000 C   0  0
   -4.0310    0.1517    0.0000 O   0  0
    3.9759   -0.2897    0.0000 C   0  0
    4.7034    0.1310    0.0000 C   0  0
    3.9759   -1.1345    0.0000 C   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 18 28  1  1
 22 29  1  0
 25 30  1  0
 25 31  2  0
 26 32  2  0
 26 33  1  0
 27 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 32  1  0
M  END
> <Source_Id>
C08769

> <Synonyms>
Isobrucein A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobrucein A

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24

> <MMDid>
5783

> <Molecular_Formula>
C26H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.210115

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   -0.0103   -0.3172    0.0000 C   0  0  1  0  0  0
    0.7138    0.0931    0.0000 C   0  0  2  0  0  0
   -0.7241    0.1034    0.0000 C   0  0  1  0  0  0
   -0.0138   -1.1448    0.0000 C   0  0  1  0  0  0
   -0.4345    0.4138    0.0000 C   0  0
    0.7207    0.9241    0.0000 C   0  0  2  0  0  0
    1.4345   -0.3276    0.0000 C   0  0  2  0  0  0
   -1.4483   -0.3103    0.0000 C   0  0  2  0  0  0
   -0.7172    0.9345    0.0000 C   0  0  2  0  0  0
   -0.7310   -1.5621    0.0000 C   0  0
    0.7034   -1.5690    0.0000 O   0  0
   -0.1138    0.9276    0.0000 O   0  0
    0.0034    1.3448    0.0000 C   0  0  2  0  0  0
    1.4414    1.3414    0.0000 C   0  0
    1.4276   -1.1586    0.0000 C   0  0
    2.1552    0.0966    0.0000 O   0  0
   -1.4517   -1.1414    0.0000 C   0  0  1  0  0  0
   -2.1690    0.1069    0.0000 C   0  0  1  0  0  0
   -1.4552    0.5241    0.0000 C   0  0
   -1.4414    1.3552    0.0000 O   0  0
    0.0103    2.1793    0.0000 O   0  0
    2.1621    0.9276    0.0000 O   0  0
    1.4379    2.1759    0.0000 O   0  0
    2.1483   -1.5828    0.0000 O   0  0
    2.8759   -0.3103    0.0000 C   0  0
   -2.1690   -1.5586    0.0000 C   0  0
   -2.8931   -0.3103    0.0000 C   0  0
   -2.1655    0.9414    0.0000 O   0  0
    2.8793    1.3483    0.0000 C   0  0
    3.5897    0.1138    0.0000 C   0  0
    2.8828   -1.1414    0.0000 O   0  0
   -2.8931   -1.1414    0.0000 C   0  0
   -2.1655   -2.3931    0.0000 C   0  0
   -3.6103    0.1069    0.0000 O   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 18 28  1  1
 22 29  1  0
 25 30  1  0
 25 31  2  0
 26 32  2  0
 26 33  1  0
 27 34  2  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 32  1  0
M  END
> <Source_Id>
C08770

> <Synonyms>
Isobrucein B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobrucein B

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C)[C@@H]24

> <MMDid>
5784

> <Molecular_Formula>
C23H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.163165

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    0.7379   -0.2517    0.0000 C   0  0  1  0  0  0
    0.0276    0.1655    0.0000 C   0  0  1  0  0  0
    0.7345   -1.0793    0.0000 C   0  0  1  0  0  0
    1.4586    0.1517    0.0000 C   0  0  2  0  0  0
    0.7310    0.5793    0.0000 C   0  0
   -0.6897   -0.2448    0.0000 C   0  0  2  0  0  0
    0.0345    0.9931    0.0000 C   0  0
    0.0207   -1.4931    0.0000 C   0  0
    1.4483   -1.5000    0.0000 O   0  0
    1.4655    0.9793    0.0000 C   0  0
    2.1759   -0.2621    0.0000 C   0  0
   -0.6931   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.4069    0.1690    0.0000 C   0  0
   -0.7000    0.5862    0.0000 C   0  0
    0.7517    1.4000    0.0000 C   0  0
   -0.6793    1.4138    0.0000 O   0  0
    2.1690   -1.0897    0.0000 C   0  0
    2.1862    1.3897    0.0000 C   0  0
   -1.4069   -1.4897    0.0000 C   0  0  1  0  0  0
   -2.1276   -0.2448    0.0000 C   0  0
   -1.4069    0.9966    0.0000 O   0  0
    0.7586    2.2310    0.0000 O   0  0
    2.8828   -1.5138    0.0000 O   0  0
   -2.1276   -1.0724    0.0000 C   0  0
   -1.4069   -2.3207    0.0000 C   0  0
   -2.8448    0.1690    0.0000 O   0  0
    1.4724    2.6517    0.0000 C   0  0
   -3.5690   -0.2379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  1  0
 17 23  1  0
 19 24  1  0
 19 25  1  6
 20 26  1  0
 22 27  1  0
 26 28  1  0
 12  8  1  1
 10 15  2  0
 11 17  1  0
 20 24  2  0
M  END
> <Source_Id>
C08771
LMPR0106110001

> <Synonyms>
Neoquassin
LMPR0106110001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neoquassin

> <Canonical_Smiles>
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C

> <MMDid>
5785

> <Molecular_Formula>
C22H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.20424

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   -0.0448    0.1241    0.0000 C   0  0  1  0  0  0
    0.6655   -0.2931    0.0000 C   0  0  2  0  0  0
   -0.7655   -0.2828    0.0000 C   0  0  2  0  0  0
   -0.0379    0.9517    0.0000 C   0  0  1  0  0  0
    1.3862    0.1138    0.0000 C   0  0  2  0  0  0
    0.6621   -1.1172    0.0000 C   0  0  1  0  0  0
    0.6552    0.5414    0.0000 C   0  0
   -0.7690   -1.1138    0.0000 C   0  0  1  0  0  0
   -1.4828    0.1276    0.0000 C   0  0
   -0.7724    0.5448    0.0000 C   0  0
    0.6793    1.3621    0.0000 C   0  0  2  0  0  0
   -0.7517    1.3759    0.0000 O   0  0
    1.3897    0.9414    0.0000 C   0  0  2  0  0  0
    2.1000   -0.3034    0.0000 C   0  0
   -0.0517   -1.5345    0.0000 C   0  0
    1.3724   -1.5379    0.0000 O   0  0
   -1.4828   -1.5310    0.0000 C   0  0  1  0  0  0
   -2.2000   -0.2828    0.0000 C   0  0
   -1.4897    0.9586    0.0000 O   0  0
    0.6862    2.1897    0.0000 O   0  0
    1.9759    1.5310    0.0000 C   0  0
    2.2207    0.9414    0.0000 O   0  0
    2.0931   -1.1310    0.0000 C   0  0
   -2.2000   -1.1138    0.0000 C   0  0
   -1.4897   -2.3586    0.0000 C   0  0
   -2.9207    0.1276    0.0000 O   0  0
    1.4069    2.5966    0.0000 C   0  0
    2.8103   -1.5517    0.0000 O   0  0
   -3.6448   -0.2759    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  6
  5 13  1  0
  5 14  1  6
  6 15  1  6
  6 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  2  0
 11 20  1  1
 13 21  1  6
 13 22  1  1
 14 23  1  0
 17 24  1  0
 17 25  1  6
 18 26  1  0
 20 27  1  0
 23 28  1  0
 26 29  1  0
  8 15  1  1
 11 13  1  0
 16 23  1  0
 18 24  2  0
M  END
> <Source_Id>
C08772

> <Synonyms>
Nigakihemiacetal A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nigakihemiacetal A

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(O)C[C@H]3[C@]1(C)O

> <MMDid>
5786

> <Molecular_Formula>
C22H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.230455

$$$$

  SciTegic01210910582D

 37 42  0  0  0  0            999 V2000
    1.1690   -0.2552    0.0000 C   0  0  2  0  0  0
    0.4552   -0.6724    0.0000 C   0  0  1  0  0  0
    1.1759    0.5655    0.0000 C   0  0  2  0  0  0
    1.8724   -0.6793    0.0000 C   0  0  2  0  0  0
    1.1517   -1.0828    0.0000 O   0  0
   -0.2621   -0.2517    0.0000 C   0  0  1  0  0  0
    0.4552   -1.5000    0.0000 C   0  0
    0.4483    0.1586    0.0000 C   0  0
    1.8897    0.9690    0.0000 C   0  0  2  0  0  0
    0.4621    0.9828    0.0000 C   0  0
    1.1724    1.3966    0.0000 C   0  0
    2.5897   -0.2724    0.0000 C   0  0
   -0.9793   -0.6724    0.0000 C   0  0  2  0  0  0
   -0.2552    0.5759    0.0000 C   0  0
   -0.2621   -1.9103    0.0000 C   0  0
    1.1759   -1.9103    0.0000 O   0  0
    1.9000    1.7931    0.0000 C   0  0
    2.6000    0.5517    0.0000 O   0  0
    3.3034   -0.6966    0.0000 O   0  0
   -0.9828   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.6345   -0.1552    0.0000 C   0  0  2  0  0  0
   -0.9862    0.1586    0.0000 C   0  0
    1.2862    2.3448    0.0000 C   0  0
    2.6138    2.2138    0.0000 C   0  0
   -1.6310   -2.0172    0.0000 C   0  0
   -2.4448   -0.3414    0.0000 C   0  0
   -1.6379    0.6759    0.0000 O   0  0
    1.6172    3.1000    0.0000 C   0  0
    2.4379    3.0207    0.0000 O   0  0
   -2.4414   -1.8379    0.0000 O   0  0
   -1.2172   -2.7310    0.0000 C   0  0
   -2.0483   -2.7310    0.0000 C   0  0
   -2.7966   -1.0897    0.0000 C   0  0
   -2.0517    1.3931    0.0000 C   0  0
   -3.6276   -1.0931    0.0000 O   0  0
   -1.6448    2.1103    0.0000 C   0  0
   -2.8828    1.3897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
  3 11  1  6
  4 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  6
  9 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 13 22  1  1
 17 23  1  0
 17 24  2  0
 20 25  1  0
 21 26  1  0
 21 27  1  6
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 27 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  2  0
  4  5  1  1
 10 14  1  0
 12 18  1  0
 20 15  1  1
 28 29  1  0
 30 33  1  0
M  END
> <Source_Id>
C08773

> <Synonyms>
Nomilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nomilin

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C

> <MMDid>
5787

> <Molecular_Formula>
C28H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.220285

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -2.1379    0.1379    0.0000 C   0  0
   -1.7138   -0.5966    0.0000 C   0  0
   -1.7586    0.8345    0.0000 C   0  0
   -0.8690   -0.6000    0.0000 C   0  0
   -2.1655    1.5069    0.0000 O   0  0
   -0.9655    0.8483    0.0000 O   0  0
   -0.0207   -0.6000    0.0000 C   0  0
   -2.9586    1.4966    0.0000 C   0  0
    0.8276   -0.6000    0.0000 C   0  0
    1.6724   -0.6034    0.0000 C   0  0
    2.5207   -0.6069    0.0000 C   0  0
    3.3655   -0.6069    0.0000 C   0  0
    4.2138   -0.6103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  3  0
  5  8  1  0
  7  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
M  END
> <Source_Id>
C08774

> <Synonyms>
(Z)-2-Decene-4,6,8-triynoic acid methylester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-2-Decene-4,6,8-triynoic acid methylester

> <Canonical_Smiles>
COC(=O)\C=C/C#CC#CC#CC

> <MMDid>
5788

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910582D

 33 38  0  0  0  0            999 V2000
    0.9172   -0.1103    0.0000 C   0  0  1  0  0  0
    0.1966   -0.5276    0.0000 C   0  0  1  0  0  0
    1.6310   -0.5345    0.0000 C   0  0  2  0  0  0
    0.9276    0.7138    0.0000 C   0  0  2  0  0  0
    0.9000   -0.9414    0.0000 O   0  0
   -0.5172   -0.1069    0.0000 C   0  0  1  0  0  0
    0.2000   -1.3586    0.0000 C   0  0
    0.1931    0.3069    0.0000 C   0  0
    2.3517   -0.1276    0.0000 C   0  0
    1.6483    1.1207    0.0000 C   0  0  1  0  0  0
    0.2069    1.1345    0.0000 C   0  0
    0.9207    1.5517    0.0000 C   0  0
   -1.2414   -0.5241    0.0000 C   0  0  2  0  0  0
   -0.5103    0.7241    0.0000 C   0  0
   -0.5172   -1.7759    0.0000 C   0  0
    0.9241   -1.7724    0.0000 O   0  0
    2.3586    0.7000    0.0000 O   0  0
    3.0655   -0.5517    0.0000 O   0  0
    1.6586    1.9517    0.0000 C   0  0
   -1.2414   -1.3586    0.0000 C   0  0  1  0  0  0
   -1.8379    0.0724    0.0000 C   0  0
   -1.2448    0.3069    0.0000 C   0  0
    1.0345    2.5069    0.0000 C   0  0
    2.3759    2.3690    0.0000 C   0  0
   -1.9655   -1.7690    0.0000 C   0  0
   -2.5862   -0.1448    0.0000 C   0  0
    1.3690    3.2621    0.0000 C   0  0
    2.1966    3.1828    0.0000 O   0  0
   -2.6759   -1.6621    0.0000 O   0  0
   -2.3862   -2.4931    0.0000 C   0  0
   -1.5552   -2.4931    0.0000 C   0  0
   -2.9828   -0.8241    0.0000 C   0  0
   -3.8172   -0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  0
  9 18  2  0
 10 19  1  6
 13 20  1  0
 13 21  1  0
 13 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
 23 27  2  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 25 31  1  0
 26 32  1  0
 32 33  2  0
  3  5  1  1
 10 17  1  0
 11 14  1  0
 20 15  1  1
 27 28  1  0
 29 32  1  0
M  END
> <Source_Id>
C08775

> <Synonyms>
Obacunone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Obacunone

> <Canonical_Smiles>
CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]3(C)[C@@H]2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6

> <MMDid>
5789

> <Molecular_Formula>
C26H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.199155

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
    0.6897   -0.5138    0.0000 C   0  0  2  0  0  0
   -0.0241   -0.0931    0.0000 C   0  0  1  0  0  0
    1.4103   -0.1034    0.0000 C   0  0  2  0  0  0
    0.6862   -1.3379    0.0000 C   0  0  1  0  0  0
    0.6828    0.3207    0.0000 C   0  0
   -0.7448   -0.5069    0.0000 C   0  0  2  0  0  0
   -0.0172    0.7345    0.0000 C   0  0  1  0  0  0
    1.4172    0.7241    0.0000 C   0  0  2  0  0  0
    2.1276   -0.5241    0.0000 C   0  0
   -0.0310   -1.7517    0.0000 C   0  0
    1.4000   -1.7552    0.0000 O   0  0
   -0.7483   -1.3345    0.0000 C   0  0  1  0  0  0
   -1.4586   -0.0897    0.0000 C   0  0
   -0.7517    0.3241    0.0000 C   0  0
    0.7034    1.1414    0.0000 C   0  0  2  0  0  0
   -0.0207    1.5655    0.0000 O   0  0
    2.1379    1.1310    0.0000 C   0  0
    2.1207   -1.3517    0.0000 C   0  0
   -1.4586   -1.7483    0.0000 C   0  0  1  0  0  0
   -2.1759   -0.5069    0.0000 C   0  0  2  0  0  0
   -1.4586    0.7414    0.0000 O   0  0
    0.7103    1.9690    0.0000 O   0  0
   -0.7379    1.9793    0.0000 C   0  0
    2.8345   -1.7690    0.0000 O   0  0
   -2.1759   -1.3345    0.0000 C   0  0
   -1.4586   -2.5759    0.0000 C   0  0
   -2.8931   -0.0897    0.0000 O   0  0
    1.4310    2.3793    0.0000 C   0  0
   -1.4552    1.5655    0.0000 C   0  0
   -0.7379    2.8069    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  6
  8 17  1  6
  9 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  1  1
 16 23  1  0
 18 24  2  0
 19 25  1  0
 19 26  1  6
 20 27  1  6
 22 28  1  0
 23 29  1  0
 23 30  2  0
  8 15  1  0
 12 10  1  1
 11 18  1  0
 20 25  1  0
M  END
> <Source_Id>
C08776

> <Synonyms>
Picrasin C
 Nigakilactone J

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picrasin C

> <Canonical_Smiles>
CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(=O)C)[C@]23C

> <MMDid>
5790

> <Molecular_Formula>
C23H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.230455

$$$$

  SciTegic01210910582D

 37 41  0  0  0  0            999 V2000
   -0.5759   -0.3345    0.0000 C   0  0  1  0  0  0
    0.1586    0.0793    0.0000 C   0  0  2  0  0  0
   -1.2966    0.0897    0.0000 C   0  0  1  0  0  0
   -0.5793   -1.1724    0.0000 C   0  0  1  0  0  0
   -0.6655    0.3586    0.0000 C   0  0
    0.1655    0.9172    0.0000 C   0  0  2  0  0  0
    0.8828   -0.3448    0.0000 C   0  0  2  0  0  0
   -2.0276   -0.3276    0.0000 C   0  0  2  0  0  0
   -1.2897    0.9310    0.0000 C   0  0  2  0  0  0
   -1.3035   -1.5966    0.0000 C   0  0
    0.1483   -1.6035    0.0000 O   0  0
   -0.4103    0.9138    0.0000 O   0  0
   -0.5621    1.3448    0.0000 C   0  0  2  0  0  0
    0.8897    1.3448    0.0000 C   0  0
    0.8759   -1.1897    0.0000 C   0  0
    1.6172    0.0690    0.0000 O   0  0
   -2.0310   -1.1690    0.0000 C   0  0  1  0  0  0
   -2.7517    0.0931    0.0000 C   0  0  1  0  0  0
   -2.0379    0.5138    0.0000 C   0  0
   -2.0172    1.3552    0.0000 O   0  0
   -0.5655    2.1897    0.0000 O   0  0
    1.6035   -1.6172    0.0000 O   0  0
    2.3379   -0.3448    0.0000 C   0  0
   -2.7517   -1.5931    0.0000 C   0  0
   -3.4862   -0.3276    0.0000 C   0  0
   -2.7517    0.9345    0.0000 O   0  0
    3.0690    0.0759    0.0000 C   0  0  2  0  0  0
    2.3345   -1.1897    0.0000 O   0  0
   -3.4862   -1.1690    0.0000 C   0  0
   -2.7517   -2.4345    0.0000 C   0  0
   -4.2138    0.0931    0.0000 O   0  0
    3.0621    0.9172    0.0000 O   0  0
    3.7931   -0.3414    0.0000 C   0  0
    3.7897    1.3379    0.0000 C   0  0
    4.5207    0.0828    0.0000 C   0  0
    4.5172    0.9241    0.0000 C   0  0
    3.7862    2.1828    0.0000 O   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 15 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  1
 23 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 27 32  1  6
 27 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  2  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 25 29  1  0
M  END
> <Source_Id>
C08777

> <Synonyms>
Quassimarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quassimarin

> <Canonical_Smiles>
CC[C@@H](OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O

> <MMDid>
5791

> <Molecular_Formula>
C26H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.210115

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    0.7414   -0.2517    0.0000 C   0  0  1  0  0  0
    0.0276    0.1655    0.0000 C   0  0  1  0  0  0
    0.7379   -1.0759    0.0000 C   0  0  1  0  0  0
    1.4586    0.1517    0.0000 C   0  0  2  0  0  0
    0.7345    0.5793    0.0000 C   0  0
   -0.6931   -0.2448    0.0000 C   0  0  2  0  0  0
    0.0345    0.9931    0.0000 C   0  0
    0.0207   -1.4931    0.0000 C   0  0
    1.4483   -1.5000    0.0000 O   0  0
    1.4655    0.9793    0.0000 C   0  0
    2.1759   -0.2621    0.0000 C   0  0
   -0.6966   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.4069    0.1690    0.0000 C   0  0
   -0.7000    0.5862    0.0000 C   0  0
    0.7552    1.4034    0.0000 C   0  0
   -0.6793    1.4138    0.0000 O   0  0
    2.1655   -1.0897    0.0000 C   0  0
    2.1862    1.3897    0.0000 C   0  0
   -1.4069   -1.4897    0.0000 C   0  0  1  0  0  0
   -2.1276   -0.2448    0.0000 C   0  0
   -1.4069    0.9966    0.0000 O   0  0
    0.7621    2.2310    0.0000 O   0  0
    2.8828   -1.5138    0.0000 O   0  0
   -2.1276   -1.0724    0.0000 C   0  0
   -1.4069   -2.3207    0.0000 C   0  0
   -2.8483    0.1690    0.0000 O   0  0
    1.4724    2.6517    0.0000 C   0  0
   -3.5655   -0.2448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  6
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  1  0
 17 23  2  0
 19 24  1  0
 19 25  1  6
 20 26  1  0
 22 27  1  0
 26 28  1  0
 12  8  1  1
 10 15  2  0
 11 17  1  0
 20 24  2  0
M  END
> <Source_Id>
C08778
LMPR0106110002

> <Synonyms>
Quassin
LMPR0106110002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Quassin

> <Canonical_Smiles>
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C

> <MMDid>
5792

> <Molecular_Formula>
C22H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.18859

$$$$

  SciTegic01210910582D

 35 41  0  0  0  0            999 V2000
    0.8517   -0.2310    0.0000 C   0  0  2  0  0  0
    0.1379   -0.6448    0.0000 C   0  0  1  0  0  0
    0.8621    0.5931    0.0000 C   0  0  2  0  0  0
    1.5621   -0.6517    0.0000 C   0  0  2  0  0  0
    0.8448   -1.0552    0.0000 O   0  0
   -0.5759   -0.2276    0.0000 C   0  0  1  0  0  0
    0.1414   -1.4724    0.0000 C   0  0  2  0  0  0
    0.1345    0.1862    0.0000 C   0  0
    1.5793    0.9966    0.0000 C   0  0  2  0  0  0
    0.1483    1.0103    0.0000 C   0  0
    0.8586    1.4241    0.0000 C   0  0
    2.2759   -0.2448    0.0000 C   0  0
   -1.2966   -0.6379    0.0000 C   0  0  2  0  0  0
   -0.5690    0.6034    0.0000 C   0  0
   -0.5759   -1.8828    0.0000 C   0  0
    0.8586   -1.8828    0.0000 O   0  0
    1.5759    1.8207    0.0000 C   0  0
    2.2862    0.5793    0.0000 O   0  0
    2.9931   -0.6690    0.0000 O   0  0
   -1.2552   -1.4655    0.0000 C   0  0  1  0  0  0
   -2.0966   -0.4241    0.0000 C   0  0  1  0  0  0
   -0.7138   -0.0483    0.0000 C   0  0
   -0.5724   -2.7138    0.0000 O   0  0
    0.9586    2.3724    0.0000 C   0  0
    2.2897    2.2414    0.0000 C   0  0
   -2.0310   -1.7621    0.0000 C   0  0
   -2.5517   -1.1172    0.0000 O   0  0
   -2.3241    0.3759    0.0000 C   0  0
   -0.9310    0.7552    0.0000 O   0  0
    1.2931    3.1276    0.0000 C   0  0
    2.1138    3.0448    0.0000 O   0  0
   -1.8241   -2.5586    0.0000 C   0  0
   -2.7552   -2.1724    0.0000 C   0  0
   -1.7345    0.9655    0.0000 C   0  0
   -1.9517    1.7690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
  3 11  1  6
  4 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  1
  9 17  1  6
  9 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 13 22  1  1
 15 23  2  0
 17 24  1  0
 17 25  2  0
 20 26  1  0
 21 27  1  1
 21 28  1  0
 22 29  1  0
 24 30  2  0
 25 31  1  0
 26 32  1  0
 26 33  1  0
 28 34  1  0
 34 35  2  0
  4  5  1  1
 10 14  1  0
 12 18  1  0
 20 15  1  1
 26 27  1  0
 29 34  1  0
 30 31  1  0
M  END
> <Source_Id>
C08779

> <Synonyms>
Rutaevin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutaevin

> <Canonical_Smiles>
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)[C@@H](O)C(=O)[C@@H]13)c7cocc7

> <MMDid>
5793

> <Molecular_Formula>
C26H30O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.188985

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    0.8897   -0.4586    0.0000 C   0  0  1  0  0  0
    0.1759   -0.0448    0.0000 C   0  0  2  0  0  0
    0.8862   -1.2724    0.0000 C   0  0  1  0  0  0
    1.6690   -0.2138    0.0000 C   0  0
    0.8759    0.3621    0.0000 C   0  0
   -0.5345   -0.4517    0.0000 C   0  0  2  0  0  0
    0.1690    0.7724    0.0000 C   0  0
    0.1724   -1.6759    0.0000 C   0  0  1  0  0  0
    1.6621   -1.5276    0.0000 O   0  0
    2.1414   -0.8690    0.0000 C   0  0  2  0  0  0
    2.1448    0.4448    0.0000 C   0  0
   -0.5345   -1.2724    0.0000 C   0  0  1  0  0  0
   -1.2345   -0.0414    0.0000 C   0  0  2  0  0  0
   -0.5414    0.3690    0.0000 C   0  0
    0.8724    1.1862    0.0000 C   0  0
   -0.0517   -2.4793    0.0000 O   0  0
    2.9172   -0.6207    0.0000 C   0  0
    2.9172    0.1931    0.0000 C   0  0  1  0  0  0
    2.1379    1.2793    0.0000 C   0  0
   -1.2379   -1.6759    0.0000 C   0  0  2  0  0  0
   -1.9483   -0.4517    0.0000 C   0  0
   -1.2448    0.7724    0.0000 O   0  0
    0.8655    2.0207    0.0000 O   0  0
    1.5931    0.7724    0.0000 O   0  0
   -1.0276   -2.4793    0.0000 C   0  0
    3.3310    0.9172    0.0000 C   0  0
   -1.9483   -1.2724    0.0000 C   0  0  1  0  0  0
   -1.9517   -2.0793    0.0000 C   0  0
   -1.9517    1.1828    0.0000 C   0  0
    1.5793    2.4448    0.0000 C   0  0
    3.0724    1.7069    0.0000 C   0  0
    4.1586    0.9172    0.0000 C   0  0
   -2.6586   -1.6759    0.0000 O   0  0
   -2.6586    0.7724    0.0000 C   0  0
   -1.9517    2.0000    0.0000 O   0  0
    3.7448    2.1966    0.0000 C   0  0
    4.4103    1.7069    0.0000 O   0  0
   -3.3655   -1.2655    0.0000 C   0  0
   -3.3655    1.1828    0.0000 C   0  0
   -2.6621   -0.0414    0.0000 C   0  0
   -4.0724   -1.6690    0.0000 C   0  0
   -3.3655   -0.4483    0.0000 O   0  0
   -4.0724    0.7724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
 12  6  1  1
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  6
 10 17  1  1
 11 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  6
 15 23  1  0
 15 24  2  0
 16 25  1  0
 18 26  1  6
 20 27  1  0
 20 28  1  1
 22 29  1  0
 23 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  6
 29 34  1  0
 29 35  2  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 34 39  2  0
 34 40  1  0
 38 41  1  0
 38 42  2  0
 39 43  1  0
  8 12  1  0
  9 10  1  0
 17 18  1  0
 20 25  1  0
 21 27  1  0
 36 37  1  0
M  END
> <Source_Id>
C08780

> <Synonyms>
Salannin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salannin

> <Canonical_Smiles>
COC(=O)C[C@H]1[C@@]2(C)[C@H](C[C@@H](OC(=O)C)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)c6cocc6)[C@H]23)OC(=O)\C(=C\C)\C

> <MMDid>
5794

> <Molecular_Formula>
C34H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.298535

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
    0.5172   -0.3690    0.0000 C   0  0  1  0  0  0
   -0.2069    0.0552    0.0000 C   0  0  1  0  0  0
    1.2448    0.0448    0.0000 C   0  0  2  0  0  0
    0.2966    0.3138    0.0000 C   0  0
    0.5207   -1.2069    0.0000 C   0  0
   -0.9310   -0.3621    0.0000 C   0  0  2  0  0  0
   -0.2034    0.8931    0.0000 C   0  0  2  0  0  0
    1.2517    0.8862    0.0000 C   0  0  2  0  0  0
    1.8414    0.6552    0.0000 C   0  0
    0.6379    0.8241    0.0000 O   0  0
   -0.2069   -1.6310    0.0000 C   0  0
    1.2483   -1.6276    0.0000 O   0  0
   -0.9379   -1.2069    0.0000 C   0  0
   -1.7345   -0.0966    0.0000 C   0  0
   -0.9448    0.4793    0.0000 C   0  0
    0.5276    1.3103    0.0000 C   0  0  1  0  0  0
   -0.9276    1.3207    0.0000 O   0  0
    1.9759    1.3138    0.0000 C   0  0
    1.3379    1.5345    0.0000 O   0  0
    2.6828    0.6552    0.0000 O   0  0
   -1.7448   -1.4621    0.0000 C   0  0
   -2.2345   -0.7759    0.0000 C   0  0
   -1.9897    0.7103    0.0000 O   0  0
   -2.0138   -2.2655    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  1
  8 18  1  0
  9 19  1  0
  9 20  2  0
 13 21  1  0
 14 22  1  0
 14 23  2  0
 21 24  1  0
  8 10  1  1
  8 16  1  0
 11 13  2  0
 16 19  1  6
 21 22  2  0
M  END
> <Source_Id>
C08781

> <Synonyms>
Samaderin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Samaderin A

> <Canonical_Smiles>
CC1=CC(=O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@H]5[C@]4(C)OC[C@@]35C(=O)C=C12

> <MMDid>
5795

> <Molecular_Formula>
C18H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.11034

$$$$

  SciTegic01210910582D

 36 41  0  0  0  0            999 V2000
    0.2793   -0.2000    0.0000 C   0  0  1  0  0  0
    0.9966    0.2034    0.0000 C   0  0  2  0  0  0
   -0.4276    0.2172    0.0000 C   0  0  1  0  0  0
    0.2759   -1.0207    0.0000 C   0  0  1  0  0  0
    0.0552    0.4724    0.0000 C   0  0
    1.0035    1.0276    0.0000 C   0  0  2  0  0  0
    1.7103   -0.2138    0.0000 C   0  0  2  0  0  0
   -1.1448   -0.1931    0.0000 C   0  0  2  0  0  0
   -0.4207    1.0379    0.0000 C   0  0  2  0  0  0
   -0.4345   -1.4345    0.0000 C   0  0
    0.9862   -1.4414    0.0000 O   0  0
    0.3069    1.0207    0.0000 O   0  0
    0.2931    1.4448    0.0000 C   0  0  2  0  0  0
    1.7138    1.4414    0.0000 C   0  0
    1.7035   -1.0345    0.0000 C   0  0
    2.4241    0.1931    0.0000 O   0  0
   -1.1483   -1.0172    0.0000 C   0  0  1  0  0  0
   -1.8552    0.2207    0.0000 C   0  0
   -1.1517    0.6310    0.0000 C   0  0
   -1.1379    1.4517    0.0000 O   0  0
    0.3000    2.2690    0.0000 O   0  0
    2.4276    1.0276    0.0000 O   0  0
    1.7103    2.2655    0.0000 O   0  0
    2.4103   -1.4483    0.0000 O   0  0
    3.1310   -0.2207    0.0000 C   0  0
   -1.8552   -1.4310    0.0000 C   0  0  1  0  0  0
   -2.5724   -0.1897    0.0000 C   0  0
    3.1379    1.4448    0.0000 C   0  0
    3.8483    0.1828    0.0000 C   0  0
    3.1276   -1.0483    0.0000 O   0  0
   -2.5724   -1.0172    0.0000 C   0  0
   -1.8552   -2.2552    0.0000 C   0  0
   -3.3586    0.0655    0.0000 O   0  0
   -3.3586   -1.2724    0.0000 C   0  0
   -3.8448   -0.6034    0.0000 C   0  0
   -4.6690   -0.6034    0.0000 O   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 14 22  1  0
 14 23  2  0
 15 24  2  0
 16 25  1  0
 17 26  1  0
 18 27  2  0
 22 28  1  0
 25 29  1  0
 25 30  2  0
 26 31  1  0
 26 32  1  6
 27 33  1  0
 31 34  2  0
 33 35  1  0
 35 36  2  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 27 31  1  0
 34 35  1  0
M  END
> <Source_Id>
C08782

> <Synonyms>
Sergeolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sergeolide

> <Canonical_Smiles>
COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C6=CC(=O)OC6=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)C)[C@@H]24

> <MMDid>
5796

> <Molecular_Formula>
C25H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.163165

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   -0.2103   -0.2069    0.0000 C   0  0  1  0  0  0
    0.5207    0.2069    0.0000 C   0  0  2  0  0  0
   -0.9310    0.2172    0.0000 C   0  0  1  0  0  0
   -0.2138   -1.0448    0.0000 C   0  0  1  0  0  0
   -0.4793    0.4828    0.0000 C   0  0
    0.5276    1.0448    0.0000 C   0  0  2  0  0  0
    1.2483   -0.2172    0.0000 C   0  0  2  0  0  0
   -1.6655   -0.2000    0.0000 C   0  0  2  0  0  0
   -0.9241    1.0586    0.0000 C   0  0  2  0  0  0
   -0.9379   -1.4690    0.0000 C   0  0
    0.5103   -1.4759    0.0000 O   0  0
   -0.1379    1.0379    0.0000 O   0  0
   -0.1966    1.4724    0.0000 C   0  0  2  0  0  0
    1.2586    1.4621    0.0000 C   0  0
    1.2414   -1.0621    0.0000 C   0  0
    1.9724    0.2103    0.0000 O   0  0
   -1.6690   -1.0414    0.0000 C   0  0  1  0  0  0
   -2.3897    0.2207    0.0000 C   0  0  1  0  0  0
   -1.6724    0.6414    0.0000 C   0  0
   -1.6586    1.4793    0.0000 O   0  0
   -0.1897    2.3138    0.0000 O   0  0
    1.9655   -1.4897    0.0000 O   0  0
    2.7034   -0.2034    0.0000 C   0  0
   -2.3897   -1.4655    0.0000 C   0  0
   -3.1241   -0.2000    0.0000 C   0  0
   -2.3897    1.0621    0.0000 O   0  0
    3.4276    0.2207    0.0000 C   0  0  1  0  0  0
    2.7103   -1.0448    0.0000 O   0  0
   -3.1241   -1.0414    0.0000 C   0  0
   -2.3862   -2.3069    0.0000 C   0  0
   -3.8483    0.2207    0.0000 O   0  0
    4.1552   -0.1897    0.0000 C   0  0
    3.4207    1.0621    0.0000 C   0  0
    4.8828    0.2345    0.0000 C   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  1
 13 21  1  6
 15 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  1
 23 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 27 32  1  0
 27 33  1  6
 32 34  1  0
  6 12  1  1
  9 13  1  0
 17 10  1  1
 11 15  1  0
 25 29  1  0
M  END
> <Source_Id>
C08783

> <Synonyms>
Simalikilactone D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Simalikilactone D

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O

> <MMDid>
5797

> <Molecular_Formula>
C25H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.220285

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
   -0.3793   -0.1241    0.0000 C   0  0  2  0  0  0
   -1.1000    0.3000    0.0000 C   0  0  1  0  0  0
    0.3517    0.2897    0.0000 C   0  0  1  0  0  0
   -0.3828   -0.9621    0.0000 C   0  0  1  0  0  0
   -0.1828    0.5207    0.0000 C   0  0
   -1.8345   -0.1172    0.0000 C   0  0  2  0  0  0
   -1.0931    1.1379    0.0000 C   0  0  1  0  0  0
    1.0793   -0.1379    0.0000 C   0  0  2  0  0  0
    0.3586    1.1276    0.0000 C   0  0  2  0  0  0
   -1.1069   -1.3862    0.0000 C   0  0
    0.3414   -1.3931    0.0000 O   0  0
   -0.4379    1.1586    0.0000 O   0  0
   -1.8379   -0.9586    0.0000 C   0  0  1  0  0  0
   -2.5586    0.3034    0.0000 C   0  0  1  0  0  0
   -1.8414    0.7241    0.0000 C   0  0
   -0.3655    1.5517    0.0000 C   0  0  1  0  0  0
   -1.8310    1.5621    0.0000 O   0  0
    1.0690   -0.9793    0.0000 C   0  0
    1.8035    0.2897    0.0000 O   0  0
    1.0897    1.5414    0.0000 C   0  0
   -2.5586   -1.3862    0.0000 C   0  0
   -3.2931   -0.1172    0.0000 C   0  0
   -2.5586    1.1448    0.0000 O   0  0
   -0.3586    2.3931    0.0000 O   0  0
    1.7966   -1.4069    0.0000 O   0  0
    2.5276   -0.1310    0.0000 C   0  0
   -3.2931   -0.9586    0.0000 C   0  0
   -2.5586   -2.2276    0.0000 C   0  0
   -4.0172    0.3034    0.0000 O   0  0
    3.2586    0.2897    0.0000 C   0  0
    2.5241   -0.9759    0.0000 O   0  0
    3.9828   -0.1310    0.0000 C   0  0
    4.7138    0.2897    0.0000 C   0  0
    3.9793   -0.9759    0.0000 C   0  0
    4.7138   -0.5517    0.0000 O   0  0
  2  1  1  1
  3  1  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  6
 13 21  1  0
 14 22  1  0
 14 23  1  1
 16 24  1  6
 18 25  2  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  2  0
 26 30  1  0
 26 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  7 12  1  1
  9 16  1  0
 13 10  1  1
 11 18  1  0
 22 27  1  0
M  END
> <Source_Id>
C08784

> <Synonyms>
Soularubinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soularubinone

> <Canonical_Smiles>
C[C@H]1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)CC(C)(C)O)[C@@H]14

> <MMDid>
5798

> <Molecular_Formula>
C25H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2152

$$$$

  SciTegic01210910582D

 40 44  0  0  0  0            999 V2000
    0.9793   -0.2345    0.0000 C   0  0  2  0  0  0
    0.9828    0.6000    0.0000 C   0  0  1  0  0  0
    1.7724   -0.4897    0.0000 C   0  0  2  0  0  0
    0.2517   -0.6483    0.0000 C   0  0
    1.1966   -1.0414    0.0000 O   0  0
    0.2517    1.0276    0.0000 C   0  0  2  0  0  0
    1.7759    0.8621    0.0000 C   0  0  1  0  0  0
    0.9724    1.4414    0.0000 C   0  0
    2.2655    0.1897    0.0000 C   0  0
   -0.4690   -0.2345    0.0000 C   0  0  2  0  0  0
    0.2517   -1.4828    0.0000 C   0  0
   -0.4690    0.6034    0.0000 C   0  0  2  0  0  0
    0.2552    1.8690    0.0000 O   0  0
    2.2069    1.5655    0.0000 C   0  0
   -1.1966   -0.6448    0.0000 C   0  0  2  0  0  0
   -1.1931    1.0276    0.0000 O   0  0
    0.9793    2.2759    0.0000 C   0  0
    1.8828    2.3448    0.0000 C   0  0
    3.0414    1.6517    0.0000 C   0  0
   -1.1931   -1.4828    0.0000 C   0  0  2  0  0  0
   -1.9276   -0.2310    0.0000 C   0  0
   -1.2000    0.1966    0.0000 C   0  0
   -1.1931    1.8621    0.0000 C   0  0
    0.9828    3.1103    0.0000 C   0  0
    1.6172    1.9035    0.0000 O   0  0
    2.5138    2.8897    0.0000 C   0  0
    3.2276    2.4586    0.0000 O   0  0
   -1.9241   -1.9069    0.0000 C   0  0
   -0.4690   -1.9035    0.0000 C   0  0
   -2.6517   -0.6448    0.0000 C   0  0
   -1.9138    2.2759    0.0000 C   0  0
   -0.4690    2.2724    0.0000 O   0  0
   -2.6517   -1.4828    0.0000 C   0  0
   -2.2655   -2.5448    0.0000 C   0  0
   -1.6793   -2.5448    0.0000 C   0  0
   -0.4690   -2.7345    0.0000 C   0  0
   -3.3793   -1.9069    0.0000 O   0  0
    0.2483   -3.1448    0.0000 O   0  0
   -1.1897   -3.1483    0.0000 O   0  0
    0.2483   -3.9793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
 10  4  1  1
  4 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  6
 10 15  1  0
 12 16  1  6
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 15 21  1  0
 15 22  1  1
 16 23  1  0
 17 24  1  0
 17 25  2  0
 18 26  2  0
 19 27  1  0
 20 28  1  0
 20 29  1  1
 21 30  2  0
 23 31  1  0
 23 32  2  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  1  0
 33 37  2  0
 36 38  1  0
 36 39  2  0
 38 40  1  0
  3  5  1  1
  7  9  1  0
 10 12  1  0
 26 27  1  0
 30 33  1  0
M  END
> <Source_Id>
C08785

> <Synonyms>
Toonacilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Toonacilin

> <Canonical_Smiles>
COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(C)[C@@H](C[C@H]4O[C@@]34C2=C)c5cocc5

> <MMDid>
5799

> <Molecular_Formula>
C31H38O9

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.251585

$$$$

  SciTegic01210910582D

 48 54  0  0  0  0            999 V2000
    2.0759    0.3724    0.0000 C   0  0  2  0  0  0
    1.4000   -0.0241    0.0000 C   0  0  1  0  0  0
    2.1000    1.1586    0.0000 C   0  0  2  0  0  0
    2.8103    0.1103    0.0000 C   0  0  2  0  0  0
    2.2207   -0.3966    0.0000 O   0  0
    0.7172    0.3724    0.0000 C   0  0  1  0  0  0
    1.4000   -0.8172    0.0000 C   0  0  1  0  0  0
    1.3931    0.7724    0.0000 C   0  0
    2.8448    1.3724    0.0000 C   0  0  1  0  0  0
    1.4138    1.5586    0.0000 C   0  0  1  0  0  0
    2.0931    1.9448    0.0000 C   0  0
    3.2897    0.7345    0.0000 C   0  0
    0.0345   -0.0138    0.0000 C   0  0  2  0  0  0
    0.7241    1.1690    0.0000 C   0  0
    0.7103   -1.2069    0.0000 C   0  0
    2.0897   -1.2138    0.0000 O   0  0
    3.1172    2.1414    0.0000 C   0  0
    1.4207    2.3483    0.0000 O   0  0
    0.0310   -0.8103    0.0000 C   0  0  1  0  0  0
   -0.6552    0.3759    0.0000 C   0  0  2  0  0  0
    0.0241    0.7759    0.0000 C   0  0
    0.0448    1.5690    0.0000 O   0  0
    2.6586    2.8207    0.0000 C   0  0
    3.9034    2.3793    0.0000 C   0  0
   -0.6552   -1.2034    0.0000 C   0  0  2  0  0  0
   -1.3448   -0.0138    0.0000 C   0  0  2  0  0  0
   -0.6586    1.1759    0.0000 O   0  0
   -0.9241   -0.3207    0.0000 O   0  0
    3.1552    3.4655    0.0000 C   0  0
    3.9241    3.1966    0.0000 O   0  0
   -1.3448   -0.8103    0.0000 C   0  0  1  0  0  0
   -0.9103   -1.9345    0.0000 C   0  0
   -0.4448   -1.9931    0.0000 C   0  0
   -2.0310    0.3759    0.0000 O   0  0
   -2.0310   -1.2069    0.0000 O   0  0
   -1.7448   -2.1414    0.0000 O   0  0
   -2.0379    1.1931    0.0000 C   0  0
   -2.7414   -0.7966    0.0000 C   0  0
   -2.1517   -2.8448    0.0000 C   0  0
   -2.7552    1.5931    0.0000 C   0  0
   -1.3379    1.6069    0.0000 O   0  0
   -3.4483   -1.2034    0.0000 C   0  0
   -2.7379    0.0207    0.0000 O   0  0
   -2.9655   -2.8448    0.0000 C   0  0  1  0  0  0
   -1.7448   -3.5552    0.0000 O   0  0
   -3.3759   -3.5552    0.0000 C   0  0
   -3.3724   -2.1379    0.0000 C   0  0
   -4.1862   -3.5552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
  3 11  1  6
  4 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  6
  9 17  1  6
 10 18  1  1
 13 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  2  0
 17 23  1  0
 17 24  2  0
 19 25  1  0
 20 26  1  0
 20 27  1  6
 21 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  1  0
 25 32  1  1
 25 33  1  6
 26 34  1  6
 31 35  1  6
 32 36  1  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 37 41  2  0
 38 42  1  0
 38 43  2  0
 39 44  1  0
 39 45  2  0
 44 46  1  0
 44 47  1  1
 46 48  1  0
  4  5  1  1
  9 12  1  0
 10 14  1  0
 19 15  1  1
 26 31  1  0
 28 32  1  0
 29 30  1  0
M  END
> <Source_Id>
C08786

> <Synonyms>
Trichilin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichilin A

> <Canonical_Smiles>
CC[C@@H](C)C(=O)OC1OC[C@]23[C@@H](O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]4(C)[C@@H]3C(=O)[C@@H](O)[C@@]5(C)[C@@H](C[C@H]6O[C@@]456)c7cocc7

> <MMDid>
5800

> <Molecular_Formula>
C35H46O13

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.293845

$$$$

  SciTegic01210910582D

 38 42  0  0  0  0            999 V2000
    0.1379    0.4483    0.0000 C   0  0  1  0  0  0
   -0.5897    0.8759    0.0000 C   0  0  1  0  0  0
    0.1310   -0.3897    0.0000 C   0  0  1  0  0  0
    0.8655    0.8621    0.0000 C   0  0  1  0  0  0
    0.4172    1.1414    0.0000 C   0  0
   -1.3172    0.4586    0.0000 C   0  0  2  0  0  0
   -0.5828    1.7138    0.0000 C   0  0  1  0  0  0
   -0.5966   -0.8069    0.0000 C   0  0  1  0  0  0
    0.8552   -0.8138    0.0000 O   0  0
    1.5931    0.4379    0.0000 C   0  0  2  0  0  0
    0.8724    1.7035    0.0000 C   0  0  2  0  0  0
   -0.0103    1.6483    0.0000 O   0  0
   -1.3207   -0.3828    0.0000 C   0  0  1  0  0  0
   -2.0483    0.8793    0.0000 C   0  0  1  0  0  0
   -1.3241    1.3000    0.0000 C   0  0
    0.1483    2.1276    0.0000 C   0  0  1  0  0  0
   -1.3517    2.0035    0.0000 O   0  0
   -0.6034   -1.6483    0.0000 O   0  0
    1.5862   -0.4000    0.0000 C   0  0
    2.3241    0.8517    0.0000 O   0  0
    1.6069    2.1172    0.0000 C   0  0
   -2.0483   -0.8069    0.0000 C   0  0
   -2.7759    0.4586    0.0000 C   0  0
   -2.0448    1.7207    0.0000 O   0  0
    0.1448    2.9793    0.0000 O   0  0
    0.1103   -2.0655    0.0000 C   0  0
    2.3103   -0.8276    0.0000 O   0  0
    3.0483    0.4310    0.0000 C   0  0
   -2.7759   -0.3828    0.0000 C   0  0
   -2.0448   -1.6483    0.0000 C   0  0
   -3.5069    0.8793    0.0000 O   0  0
    0.1034   -2.8931    0.0000 C   0  0
    0.8276   -1.6586    0.0000 O   0  0
    3.7793    0.8483    0.0000 C   0  0
    3.0448   -0.4103    0.0000 O   0  0
    0.8138   -3.3103    0.0000 C   0  0
   -0.6172   -3.3000    0.0000 C   0  0
    0.8069   -4.1345    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  4  1  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  6
 13 22  1  1
 14 23  1  0
 14 24  1  1
 16 25  1  6
 18 26  1  0
 19 27  2  0
 20 28  1  0
 22 29  2  0
 22 30  1  0
 23 31  2  0
 26 32  1  0
 26 33  2  0
 28 34  1  0
 28 35  2  0
 32 36  2  0
 32 37  1  0
 36 38  1  0
  7 12  1  1
  8 13  1  0
 10 19  1  0
 11 16  1  0
 23 29  1  0
M  END
> <Source_Id>
C08787

> <Synonyms>
Undulatone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undulatone

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(=O)C)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]4[C@@]5(C)[C@H](O)C(=O)C=C(C)[C@H]15

> <MMDid>
5801

> <Molecular_Formula>
C27H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.210115

$$$$

  SciTegic01210910582D

 34 39  0  0  0  0            999 V2000
    0.9483   -0.1069    0.0000 C   0  0  1  0  0  0
    0.2310   -0.5241    0.0000 C   0  0  1  0  0  0
    1.6621   -0.5310    0.0000 C   0  0  2  0  0  0
    0.9586    0.7172    0.0000 C   0  0  2  0  0  0
    0.9414   -0.9379    0.0000 O   0  0
   -0.4862   -0.1034    0.0000 C   0  0  1  0  0  0
    0.2310   -1.3552    0.0000 C   0  0
    0.2241    0.3103    0.0000 C   0  0
    2.3828   -0.1241    0.0000 C   0  0
    1.6793    1.1241    0.0000 C   0  0  1  0  0  0
    0.2379    1.1379    0.0000 C   0  0
    0.9517    1.5552    0.0000 C   0  0
   -1.2103   -0.5207    0.0000 C   0  0  2  0  0  0
   -0.4793    0.7276    0.0000 C   0  0  2  0  0  0
   -0.4862   -1.7724    0.0000 C   0  0
    0.9552   -1.7690    0.0000 O   0  0
    2.3931    0.7034    0.0000 O   0  0
    3.0966   -0.5483    0.0000 O   0  0
    1.6897    1.9552    0.0000 C   0  0
   -1.2103   -1.3552    0.0000 C   0  0  1  0  0  0
   -1.9310   -0.1034    0.0000 C   0  0
   -1.2138    0.3103    0.0000 C   0  0
   -1.2000    1.1483    0.0000 O   0  0
    1.0724    2.5103    0.0000 C   0  0
    2.4069    2.3724    0.0000 C   0  0
   -1.7966   -1.9379    0.0000 C   0  0
   -2.6069   -0.2828    0.0000 C   0  0
    1.4000    3.2690    0.0000 C   0  0
    2.2276    3.1862    0.0000 O   0  0
   -2.6000   -1.7241    0.0000 O   0  0
   -2.2172   -2.6586    0.0000 C   0  0
   -1.3828   -2.6586    0.0000 C   0  0
   -3.0172   -1.0035    0.0000 C   0  0
   -3.8517   -1.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  6
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  2  0
  9 17  1  0
  9 18  2  0
 10 19  1  6
 13 20  1  0
 13 21  1  0
 13 22  1  1
 14 23  1  1
 19 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  2  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 26 31  1  0
 26 32  1  0
 27 33  1  0
 33 34  2  0
  3  5  1  1
 10 17  1  0
 11 14  1  0
 20 15  1  1
 28 29  1  0
 30 33  1  0
M  END
> <Source_Id>
C08788

> <Synonyms>
Zapoterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zapoterin

> <Canonical_Smiles>
CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]3(C)[C@@H]2[C@@H](O)C[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6

> <MMDid>
5802

> <Molecular_Formula>
C26H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.19407

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   -0.4759   -0.8000    0.0000 C   0  0  1  0  0  0
    0.2241   -0.4000    0.0000 C   0  0  1  0  0  0
   -1.1759   -0.3931    0.0000 C   0  0  2  0  0  0
   -0.4759   -1.6138    0.0000 C   0  0
    0.2345    0.4069    0.0000 C   0  0  1  0  0  0
    1.6241   -0.4172    0.0000 C   0  0
    0.2172   -1.2103    0.0000 C   0  0
   -1.8793   -0.7931    0.0000 C   0  0  1  0  0  0
   -1.1690    0.4172    0.0000 C   0  0
   -1.1828   -1.2034    0.0000 C   0  0
   -1.1828   -2.0172    0.0000 C   0  0
    0.9414    0.8034    0.0000 C   0  0  2  0  0  0
   -0.4621    0.8207    0.0000 C   0  0
    0.2276    1.2172    0.0000 C   0  0
    1.6345    0.3897    0.0000 C   0  0
   -1.8828   -1.6069    0.0000 C   0  0
   -2.5828   -0.3897    0.0000 C   0  0
   -1.8690    0.8310    0.0000 O   0  0
    0.9379    1.6138    0.0000 C   0  0  1  0  0  0
   -2.5828   -2.0138    0.0000 C   0  0
   -3.2862   -0.7931    0.0000 C   0  0
    1.6345    2.0172    0.0000 C   0  0
    0.2276    2.0172    0.0000 C   0  0
   -3.2862   -1.6069    0.0000 C   0  0  2  0  0  0
   -2.1828   -2.7138    0.0000 C   0  0
   -2.9966   -2.7138    0.0000 C   0  0
    2.3379    1.6172    0.0000 C   0  0
   -3.9931   -2.0103    0.0000 O   0  0
    3.0379    2.0241    0.0000 C   0  0  3  0  0  0
    3.7379    1.6241    0.0000 C   0  0
    3.0345    2.8345    0.0000 O   0  0
    4.4414    2.0310    0.0000 C   0  0
    4.4414    1.2138    0.0000 C   0  0
    3.7345    0.8103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  1
  6 15  1  0
  8 16  1  0
  8 17  1  1
  9 18  2  0
 12 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 20 25  1  0
 20 26  1  0
 22 27  1  0
 24 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  1  4
 30 32  1  0
 30 33  1  0
 30 34  1  0
  9 13  1  0
 11 16  2  0
 12 15  1  1
 21 24  1  0
M  END
> <Source_Id>
C08789

> <Synonyms>
Bryodulcosigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bryodulcosigenin

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5803

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910582D

 55 60  0  0  0  0            999 V2000
   -0.2565  -13.3234    0.0000 C   0  0  2  0  0  0
    0.4496  -13.7448    0.0000 C   0  0  2  0  0  0
   -0.9625  -13.7303    0.0000 C   0  0  1  0  0  0
   -0.2454  -12.5096    0.0000 C   0  0
   -0.2599  -14.1372    0.0000 C   0  0
    1.1590  -13.3379    0.0000 C   0  0  1  0  0  0
    0.4496  -14.5552    0.0000 C   0  0
   -0.9694  -14.5517    0.0000 C   0  0
   -1.6720  -13.3234    0.0000 C   0  0
    0.4565  -12.1061    0.0000 C   0  0
   -0.9514  -12.0986    0.0000 O   0  0
    1.1659  -12.5199    0.0000 C   0  0  2  0  0  0
    2.5600  -13.3559    0.0000 C   0  0
    1.1445  -14.1483    0.0000 C   0  0
   -0.2599  -14.9621    0.0000 C   0  0
   -1.6720  -14.9621    0.0000 C   0  0
   -2.3815  -13.7303    0.0000 C   0  0
    1.8762  -12.1241    0.0000 C   0  0  2  0  0  0
    2.5746  -12.5421    0.0000 C   0  0
   -2.3815  -14.5517    0.0000 C   0  0  2  0  0  0
   -1.2762  -15.6723    0.0000 C   0  0
   -2.0900  -15.6723    0.0000 C   0  0
    1.8762  -11.3027    0.0000 C   0  0  1  0  0  0
   -3.0910  -14.9621    0.0000 O   0  0
    2.5746  -10.8924    0.0000 C   0  0
    1.1625  -10.8924    0.0000 C   0  0
    3.2806  -11.2992    0.0000 C   0  0
    3.9977  -10.8924    0.0000 C   0  0
    4.6961  -11.2958    0.0000 C   0  0
    5.4022  -10.8848    0.0000 C   0  0
    4.6961  -12.1096    0.0000 C   0  0
    6.1151  -11.2883    0.0000 O   0  0
    6.8177  -10.8779    0.0000 C   0  0  2  0  0  0
    7.5237  -11.2848    0.0000 O   0  0
    6.8177  -10.0599    0.0000 C   0  0  1  0  0  0
    8.2332  -10.8779    0.0000 C   0  0  2  0  0  0
    7.5272   -9.6530    0.0000 C   0  0  2  0  0  0
    6.1116   -9.6496    0.0000 O   0  0
    8.9392  -11.2883    0.0000 C   0  0
    8.2332  -10.0599    0.0000 C   0  0  2  0  0  0
    7.5272   -8.8316    0.0000 O   0  0
    9.6564  -10.8814    0.0000 O   0  0
    8.9469   -9.6530    0.0000 O   0  0
   10.3658  -10.4599    0.0000 C   0  0  2  0  0  0
   11.0788  -10.8703    0.0000 O   0  0
   10.3693   -9.6385    0.0000 C   0  0  1  0  0  0
   11.7924  -10.4634    0.0000 C   0  0  1  0  0  0
   11.0788   -9.2281    0.0000 C   0  0  2  0  0  0
    9.6564   -9.2281    0.0000 O   0  0
   11.7958   -9.6385    0.0000 C   0  0  2  0  0  0
   12.5053  -10.8779    0.0000 C   0  0
   11.0788   -8.4033    0.0000 O   0  0
   12.5053   -9.2281    0.0000 O   0  0
   13.2182  -10.4634    0.0000 O   0  0
    1.1583  -11.6917    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 20 24  1  1
 23 25  1  0
 23 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  1
 36 40  1  0
 37 41  1  1
 39 42  1  0
 40 43  1  6
 44 42  1  1
 44 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  6
 47 50  1  0
 47 51  1  1
 48 52  1  1
 50 53  1  6
 51 54  1  0
  8 15  2  0
 10 12  1  0
 17 20  1  0
 18 19  1  1
 37 40  1  0
 48 50  1  0
 12 55  1  1
M  END
> <Source_Id>
C08790

> <Synonyms>
Carnosifloside I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carnosifloside I

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O)C6(C)C)[C@]5(C)C(=O)C[C@]34C

> <MMDid>
5804

> <Molecular_Formula>
C42H68O13

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.465995

$$$$

  SciTegic01210910582D

 66 72  0  0  0  0            999 V2000
   -1.4793   -0.7345    0.0000 C   0  0  2  0  0  0
   -1.9138   -0.4828    0.0000 C   0  0  2  0  0  0
   -1.0379   -0.4828    0.0000 C   0  0  1  0  0  0
   -1.4793   -1.2414    0.0000 C   0  0
   -2.3552   -0.7310    0.0000 C   0  0  1  0  0  0
   -1.9103    0.0241    0.0000 C   0  0
   -1.9172   -0.9862    0.0000 C   0  0
   -1.0310    0.0172    0.0000 C   0  0  2  0  0  0
   -0.1690   -0.4966    0.0000 C   0  0
   -1.0414   -0.9897    0.0000 C   0  0
   -1.9172   -1.4966    0.0000 C   0  0
   -2.3552   -1.2379    0.0000 C   0  0
   -2.7897   -0.4793    0.0000 C   0  0
   -1.4690    0.2759    0.0000 C   0  0
   -2.3483    0.2828    0.0000 O   0  0
   -0.5966    0.2655    0.0000 C   0  0  2  0  0  0
   -1.0379    0.5241    0.0000 C   0  0
   -0.1621    0.0034    0.0000 C   0  0
   -2.7897   -1.4897    0.0000 C   0  0
   -3.2276   -0.7310    0.0000 C   0  0
   -0.5897    0.7724    0.0000 C   0  0  1  0  0  0
   -3.2276   -1.2379    0.0000 C   0  0  2  0  0  0
   -2.5379   -1.9310    0.0000 C   0  0
   -3.0448   -1.9310    0.0000 C   0  0
   -0.1517    1.0172    0.0000 C   0  0
   -1.0241    1.0276    0.0000 C   0  0
   -3.6655   -1.4897    0.0000 O   0  0
    0.2862    0.7621    0.0000 C   0  0
   -4.1034   -1.7448    0.0000 C   0  0  2  0  0  0
    0.7241    1.0035    0.0000 C   0  0
   -4.5448   -1.4931    0.0000 O   0  0
   -4.1034   -2.2517    0.0000 C   0  0  1  0  0  0
    1.1586    0.7483    0.0000 C   0  0
   -4.9828   -1.7483    0.0000 C   0  0  1  0  0  0
   -4.5448   -2.5035    0.0000 C   0  0  2  0  0  0
   -3.6655   -2.5035    0.0000 O   0  0
    1.5966    0.9931    0.0000 C   0  0
    1.1517    0.2448    0.0000 C   0  0
   -4.9828   -2.2552    0.0000 C   0  0  2  0  0  0
   -5.4207   -1.4966    0.0000 C   0  0
   -4.5414   -3.0138    0.0000 O   0  0
    2.0345    0.7345    0.0000 O   0  0
   -5.4207   -2.5103    0.0000 O   0  0
   -5.8586   -1.7483    0.0000 O   0  0
    2.4690    0.9897    0.0000 C   0  0  2  0  0  0
    2.9103    0.7414    0.0000 O   0  0
    2.4759    1.4931    0.0000 C   0  0  1  0  0  0
    3.3448    0.9897    0.0000 C   0  0  2  0  0  0
    2.9103    1.7483    0.0000 C   0  0  2  0  0  0
    2.0345    1.7517    0.0000 O   0  0
    3.7862    0.7345    0.0000 C   0  0
    3.3448    1.4931    0.0000 C   0  0  2  0  0  0
    2.9103    2.2552    0.0000 O   0  0
    4.2207    0.9966    0.0000 O   0  0
    3.7862    1.7483    0.0000 O   0  0
    4.6552    1.2483    0.0000 C   0  0  2  0  0  0
    5.0966    0.9966    0.0000 O   0  0
    4.6621    1.7552    0.0000 C   0  0  1  0  0  0
    5.5379    1.2517    0.0000 C   0  0  1  0  0  0
    5.1000    2.0103    0.0000 C   0  0  2  0  0  0
    4.2241    2.0103    0.0000 O   0  0
    5.5379    1.7586    0.0000 C   0  0  2  0  0  0
    5.9759    0.9966    0.0000 C   0  0
    5.1000    2.5172    0.0000 O   0  0
    5.9724    2.0069    0.0000 O   0  0
    6.4172    1.2483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  6 15  2  0
  8 16  1  0
  8 17  1  1
  9 18  1  0
 12 19  1  0
 13 20  1  0
 16 21  1  0
 19 22  1  0
 19 23  1  0
 19 24  1  0
 21 25  1  0
 21 26  1  6
 22 27  1  1
 25 28  1  0
 29 27  1  1
 28 30  1  0
 29 31  1  0
 29 32  1  0
 30 33  2  0
 31 34  1  0
 32 35  1  0
 32 36  1  6
 33 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  1  1
 35 41  1  1
 37 42  1  0
 39 43  1  6
 40 44  1  0
 45 42  1  1
 45 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 47 50  1  6
 48 51  1  1
 48 52  1  0
 49 53  1  1
 51 54  1  0
 52 55  1  6
 56 54  1  1
 56 57  1  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 58 61  1  6
 59 62  1  0
 59 63  1  1
 60 64  1  1
 62 65  1  6
 63 66  1  0
  8 14  1  0
 11 12  2  0
 16 18  1  1
 20 22  1  0
 35 39  1  0
 49 52  1  0
 60 62  1  0
M  END
> <Source_Id>
C08791

> <Synonyms>
Carnosifloside III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carnosifloside III

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@
]5(C)C(=O)C[C@]34C

> <MMDid>
5805

> <Molecular_Formula>
C48H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.51882

$$$$

  SciTegic01210910582D

 66 72  0  0  0  0            999 V2000
   -2.0223  -14.5511    0.0000 C   0  0  2  0  0  0
   -2.7298  -14.1449    0.0000 O   0  0
   -2.0200  -15.3750    0.0000 C   0  0  1  0  0  0
   -3.4394  -14.5548    0.0000 C   0  0  1  0  0  0
   -2.7308  -15.7803    0.0000 C   0  0  2  0  0  0
   -1.3089  -15.7834    0.0000 O   0  0
   -3.4382  -15.3740    0.0000 C   0  0  2  0  0  0
   -4.1430  -14.1420    0.0000 C   0  0
   -2.7285  -16.6041    0.0000 O   0  0
   -4.1441  -15.7774    0.0000 O   0  0
    2.2385  -12.9216    0.0000 C   0  0  2  0  0  0
    1.5326  -12.5060    0.0000 C   0  0  2  0  0  0
    2.9478  -12.5171    0.0000 C   0  0  1  0  0  0
    2.2385  -13.7374    0.0000 C   0  0
    0.8233  -12.9105    0.0000 C   0  0  1  0  0  0
    1.5402  -11.6936    0.0000 C   0  0  1  0  0  0
    1.5292  -13.3260    0.0000 C   0  0
    2.9589  -11.7089    0.0000 C   0  0  2  0  0  0
    4.3555  -12.5358    0.0000 C   0  0
    2.9402  -13.3294    0.0000 C   0  0
    1.5292  -14.1418    0.0000 C   0  0
    0.8198  -13.7263    0.0000 C   0  0
    0.1215  -12.5060    0.0000 C   0  0
    2.2496  -11.2858    0.0000 C   0  0
    0.8344  -11.2712    0.0000 O   0  0
    3.6682  -11.3044    0.0000 C   0  0  2  0  0  0
    2.9555  -10.8889    0.0000 C   0  0
    4.3665  -11.7234    0.0000 C   0  0
    0.1215  -14.1418    0.0000 C   0  0
   -0.5919  -12.9105    0.0000 C   0  0
    3.6793  -10.4845    0.0000 C   0  0  1  0  0  0
   -0.5919  -13.7263    0.0000 C   0  0  2  0  0  0
    0.5219  -14.8477    0.0000 C   0  0
   -0.2940  -14.8477    0.0000 C   0  0
    4.3852  -10.0732    0.0000 C   0  0
    2.9734  -10.0732    0.0000 C   0  0
   -1.3013  -14.1418    0.0000 O   0  0
    5.0870  -10.4734    0.0000 C   0  0
    5.7962  -10.0732    0.0000 C   0  0
    6.5022  -10.4699    0.0000 C   0  0
    7.2039  -10.0655    0.0000 C   0  0
    6.5056  -11.2858    0.0000 C   0  0
    7.9208  -10.4699    0.0000 O   0  0
    8.6267  -10.0586    0.0000 C   0  0  2  0  0  0
    9.3361  -10.4624    0.0000 O   0  0
    8.6302   -9.2387    0.0000 C   0  0  1  0  0  0
   10.0378  -10.0586    0.0000 C   0  0  2  0  0  0
    9.3361   -8.8232    0.0000 C   0  0  2  0  0  0
    7.9208   -8.8232    0.0000 O   0  0
   10.7471  -10.4624    0.0000 C   0  0
   10.0378   -9.2462    0.0000 C   0  0  2  0  0  0
    9.3361   -8.0073    0.0000 O   0  0
   11.4530  -10.0586    0.0000 O   0  0
   10.7471   -8.8232    0.0000 O   0  0
   12.1589   -9.6431    0.0000 C   0  0  2  0  0  0
   12.8607  -10.0510    0.0000 O   0  0
   12.1589   -8.8197    0.0000 C   0  0  1  0  0  0
   13.5699   -9.6431    0.0000 C   0  0  1  0  0  0
   12.8682   -8.4152    0.0000 C   0  0  2  0  0  0
   11.4454   -8.4117    0.0000 O   0  0
   13.5699   -8.8232    0.0000 C   0  0  2  0  0  0
   14.2835  -10.0510    0.0000 C   0  0
   12.8682   -7.5960    0.0000 O   0  0
   14.2870   -8.4152    0.0000 O   0  0
   14.9887   -9.6431    0.0000 O   0  0
   -4.8604  -14.5494    0.0000 O   0  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
  1  2  1  0
  1  3  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  6
 14 21  1  0
 15 22  1  0
 15 23  1  1
 16 24  1  0
 16 25  1  6
 18 26  1  0
 18 27  1  1
 19 28  1  0
 22 29  1  0
 23 30  1  0
 26 31  1  0
 29 32  1  0
 29 33  1  0
 29 34  1  0
 31 35  1  0
 31 36  1  6
 32 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 41 43  1  0
 44 43  1  1
 44 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  6
 47 50  1  1
 47 51  1  0
 48 52  1  1
 50 53  1  0
 51 54  1  6
 55 53  1  1
 55 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 58 62  1  1
 59 63  1  1
 61 64  1  6
 62 65  1  0
 18 24  1  0
 21 22  2  0
 26 28  1  1
 30 32  1  0
 48 51  1  0
 59 61  1  0
  1 37  1  1
  2  4  1  0
  8 66  1  0
M  END
> <Source_Id>
C08792

> <Synonyms>
Carnosifloside VI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carnosifloside VI

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@
]5(C)[C@H](O)C[C@]34C

> <MMDid>
5806

> <Molecular_Formula>
C48H80O18

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.53447

$$$$

  SciTegic01210910582D

 41 44  0  0  0  0            999 V2000
   -1.3483   -0.5034    0.0000 C   0  0  2  0  0  0
   -0.6517   -0.9103    0.0000 C   0  0  2  0  0  0
   -2.0552   -0.9000    0.0000 C   0  0  1  0  0  0
   -1.3414    0.3069    0.0000 C   0  0
   -2.0586   -0.0897    0.0000 C   0  0
    0.0517   -0.5103    0.0000 C   0  0  1  0  0  0
   -0.6517   -1.7207    0.0000 C   0  0
   -2.0586   -1.7138    0.0000 C   0  0
   -2.7552   -0.5000    0.0000 C   0  0
   -0.6379    0.7103    0.0000 C   0  0
   -1.3483    1.1241    0.0000 O   0  0
   -2.0655    0.7207    0.0000 O   0  0
    0.0586    0.2966    0.0000 C   0  0  2  0  0  0
    1.4483   -0.5276    0.0000 C   0  0
    0.0414   -1.3172    0.0000 C   0  0
   -1.3552   -2.1241    0.0000 C   0  0
   -2.7552   -2.1241    0.0000 C   0  0
   -3.4621   -0.9000    0.0000 C   0  0  1  0  0  0
    0.7655    0.6931    0.0000 C   0  0  2  0  0  0
    0.0552    1.1103    0.0000 C   0  0
    1.4586    0.2793    0.0000 C   0  0  2  0  0  0
   -3.4621   -1.7138    0.0000 C   0  0
   -3.1690   -2.8276    0.0000 C   0  0
   -2.3586   -2.8276    0.0000 C   0  0
   -4.1690   -0.5000    0.0000 O   0  0
    0.7586    1.5069    0.0000 C   0  0  1  0  0  0
    2.1621    0.6931    0.0000 O   0  0
   -4.1690   -2.1241    0.0000 O   0  0
    1.4552    1.9103    0.0000 C   0  0
    0.0552    1.9103    0.0000 C   0  0
    0.7552    2.3207    0.0000 O   0  0
    2.1621    1.5103    0.0000 C   0  0
    1.4552    2.7241    0.0000 O   0  0
    2.8621    1.9138    0.0000 C   0  0
    3.5655    1.5138    0.0000 C   0  0
    3.5621    0.7000    0.0000 O   0  0
    4.2690    1.9241    0.0000 C   0  0
    4.2690    1.1069    0.0000 C   0  0
    3.5586   -0.1138    0.0000 C   0  0
    4.2586   -0.5241    0.0000 C   0  0
    2.8483   -0.5172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  0
  9 18  1  0
 19 13  1  1
 13 20  1  1
 14 21  1  0
 17 22  1  0
 17 23  1  0
 17 24  1  0
 18 25  1  1
 19 26  1  0
 21 27  1  6
 22 28  2  0
 26 29  1  0
 26 30  1  6
 26 31  1  1
 29 32  1  0
 29 33  2  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  2  0
  8 16  2  0
 10 13  1  0
 18 22  1  0
 19 21  1  0
M  END
> <Source_Id>
C08793
LMST01010103

> <Synonyms>
Cucurbitacin A
LMST01010103

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin A

> <Canonical_Smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C

> <MMDid>
5807

> <Molecular_Formula>
C32H46O9

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.314185

$$$$

  SciTegic01210910582D

 40 43  0  0  0  0            999 V2000
   -0.0034   -0.4517    0.0000 C   0  0  2  0  0  0
    0.0069    0.3552    0.0000 C   0  0  1  0  0  0
   -0.7034   -0.8517    0.0000 C   0  0  1  0  0  0
    1.4000   -0.4690    0.0000 C   0  0
   -0.0103   -1.2586    0.0000 C   0  0
    0.7103    0.7517    0.0000 C   0  0  2  0  0  0
   -0.6897    0.7690    0.0000 C   0  0
    0.0034    1.1690    0.0000 C   0  0
   -1.4000   -0.4448    0.0000 C   0  0  1  0  0  0
   -0.7034   -1.6621    0.0000 C   0  0
    1.4069    0.3379    0.0000 C   0  0  2  0  0  0
    0.7069    1.5655    0.0000 C   0  0  1  0  0  0
   -1.3931    0.3655    0.0000 C   0  0
   -2.1069   -0.8414    0.0000 C   0  0  1  0  0  0
   -1.4069   -1.2517    0.0000 C   0  0
   -1.4069   -2.0655    0.0000 C   0  0
    2.1138    0.7517    0.0000 O   0  0
    1.4069    1.9690    0.0000 C   0  0
    0.0034    1.9690    0.0000 C   0  0
    0.7034    2.3793    0.0000 O   0  0
   -2.0931    0.7828    0.0000 O   0  0
   -2.1103   -1.6552    0.0000 C   0  0
   -2.8069   -0.4414    0.0000 C   0  0
    2.1138    1.5690    0.0000 C   0  0
    1.4069    2.7828    0.0000 O   0  0
   -2.8069   -2.0655    0.0000 C   0  0
   -3.5138   -0.8414    0.0000 C   0  0  1  0  0  0
    2.8103    1.9724    0.0000 C   0  0
   -3.5138   -1.6552    0.0000 C   0  0
   -3.2207   -2.7690    0.0000 C   0  0
   -2.4069   -2.7690    0.0000 C   0  0
   -4.2241   -0.4414    0.0000 O   0  0
    3.5138    1.5724    0.0000 C   0  0
   -4.2207   -2.0655    0.0000 O   0  0
    3.5103    0.7586    0.0000 O   0  0
    4.2138    1.9828    0.0000 C   0  0
    4.2138    1.1655    0.0000 C   0  0
    3.5069   -0.0517    0.0000 C   0  0
    4.2069   -0.4655    0.0000 C   0  0
    2.7966   -0.4586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  1
 28 33  1  0
 29 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  2  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08794
LMST01010104

> <Synonyms>
Cucurbitacin B
LMST01010104

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin B

> <Canonical_Smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5808

> <Molecular_Formula>
C32H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.31927

$$$$

  SciTegic01210910582D

 40 43  0  0  0  0            999 V2000
   -1.4552   -0.5138    0.0000 C   0  0  2  0  0  0
   -0.7552   -0.9241    0.0000 C   0  0  2  0  0  0
   -2.1586   -0.9138    0.0000 C   0  0  1  0  0  0
   -1.4483    0.2966    0.0000 C   0  0
   -2.1621   -0.1034    0.0000 C   0  0
   -0.0552   -0.5241    0.0000 C   0  0  1  0  0  0
   -0.7552   -1.7345    0.0000 C   0  0
   -2.1621   -1.7276    0.0000 C   0  0
   -2.8621   -0.5103    0.0000 C   0  0
   -0.7414    0.6966    0.0000 C   0  0
   -1.4552    1.1103    0.0000 O   0  0
   -2.1655    0.7103    0.0000 O   0  0
   -0.0448    0.2862    0.0000 C   0  0  2  0  0  0
    1.3448   -0.5414    0.0000 C   0  0
   -0.0621   -1.3310    0.0000 C   0  0
   -1.4621   -2.1379    0.0000 C   0  0
   -2.8621   -2.1345    0.0000 C   0  0
   -3.5655   -0.9138    0.0000 C   0  0
    0.6621    0.6828    0.0000 C   0  0  2  0  0  0
   -0.0483    1.0966    0.0000 C   0  0
    1.3552    0.2690    0.0000 C   0  0  2  0  0  0
   -3.5655   -1.7276    0.0000 C   0  0  2  0  0  0
   -3.2759   -2.8345    0.0000 C   0  0
   -2.4621   -2.8345    0.0000 C   0  0
    0.6586    1.4931    0.0000 C   0  0  1  0  0  0
    2.0586    0.6793    0.0000 O   0  0
   -4.2724   -2.1310    0.0000 O   0  0
    1.3552    1.8966    0.0000 C   0  0
   -0.0483    1.8966    0.0000 C   0  0
    0.6552    2.3069    0.0000 O   0  0
    2.0586    1.4966    0.0000 C   0  0
    1.3517    2.7103    0.0000 O   0  0
    2.7586    1.9035    0.0000 C   0  0
    3.4586    1.5035    0.0000 C   0  0
    3.4552    0.6897    0.0000 O   0  0
    4.1621    1.9103    0.0000 C   0  0
    4.1621    1.0931    0.0000 C   0  0
    3.4552   -0.1241    0.0000 C   0  0
    4.1552   -0.5310    0.0000 C   0  0
    2.7483   -0.5310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  0
  9 18  1  0
 19 13  1  1
 13 20  1  1
 14 21  1  0
 17 22  1  0
 17 23  1  0
 17 24  1  0
 19 25  1  0
 21 26  1  6
 22 27  1  1
 25 28  1  0
 25 29  1  6
 25 30  1  1
 28 31  1  0
 28 32  2  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  2  0
  8 16  2  0
 10 13  1  0
 18 22  1  0
 19 21  1  0
M  END
> <Source_Id>
C08795
LMST01010105

> <Synonyms>
Cucurbitacin C
LMST01010105

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin C

> <Canonical_Smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C

> <MMDid>
5809

> <Molecular_Formula>
C32H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.33492

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    0.2828   -0.4793    0.0000 C   0  0  2  0  0  0
    0.2931    0.3310    0.0000 C   0  0  1  0  0  0
   -0.4172   -0.8793    0.0000 C   0  0  1  0  0  0
    1.6828   -0.4966    0.0000 C   0  0
    0.2724   -1.2862    0.0000 C   0  0
    1.0000    0.7276    0.0000 C   0  0  2  0  0  0
   -0.4034    0.7414    0.0000 C   0  0
    0.2862    1.1414    0.0000 C   0  0
   -1.1207   -0.4690    0.0000 C   0  0  1  0  0  0
   -0.4172   -1.6897    0.0000 C   0  0
    1.6931    0.3138    0.0000 C   0  0  2  0  0  0
    0.9966    1.5379    0.0000 C   0  0  1  0  0  0
   -1.1138    0.3414    0.0000 C   0  0
   -1.8241   -0.8690    0.0000 C   0  0  1  0  0  0
   -1.1276   -1.2793    0.0000 C   0  0
   -1.1276   -2.0931    0.0000 C   0  0
    2.3966    0.7241    0.0000 O   0  0
    1.6897    1.9414    0.0000 C   0  0
    0.2862    1.9414    0.0000 C   0  0
    0.9897    2.3517    0.0000 O   0  0
   -1.8103    0.7552    0.0000 O   0  0
   -1.8276   -1.6828    0.0000 C   0  0
   -2.5276   -0.4655    0.0000 C   0  0
    2.3966    1.5414    0.0000 C   0  0
    1.6862    2.7552    0.0000 O   0  0
   -2.5276   -2.0897    0.0000 C   0  0
   -3.2310   -0.8690    0.0000 C   0  0  1  0  0  0
    3.0966    1.9483    0.0000 C   0  0
   -3.2310   -1.6828    0.0000 C   0  0
   -2.9379   -2.7897    0.0000 C   0  0
   -2.1276   -2.7897    0.0000 C   0  0
   -3.9345   -0.4655    0.0000 O   0  0
    3.7966    1.5483    0.0000 C   0  0
   -3.9310   -2.0897    0.0000 O   0  0
    4.5000    1.9552    0.0000 C   0  0
    4.5000    1.1379    0.0000 C   0  0
    3.7897    0.7345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  1
 28 33  1  0
 29 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08796
LMST01010106

> <Synonyms>
Cucurbitacin D
LMST01010106

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin D

> <Canonical_Smiles>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5810

> <Molecular_Formula>
C30H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.308705

$$$$

  SciTegic01210910582D

 40 43  0  0  0  0            999 V2000
   -0.0034   -0.4517    0.0000 C   0  0  2  0  0  0
    0.0069    0.3552    0.0000 C   0  0  1  0  0  0
   -0.7034   -0.8517    0.0000 C   0  0  1  0  0  0
    1.3966   -0.4690    0.0000 C   0  0
   -0.0103   -1.2586    0.0000 C   0  0
    0.7103    0.7517    0.0000 C   0  0  2  0  0  0
   -0.6897    0.7690    0.0000 C   0  0
    0.0034    1.1690    0.0000 C   0  0
   -1.4000   -0.4448    0.0000 C   0  0  1  0  0  0
   -0.7034   -1.6621    0.0000 C   0  0
    1.4069    0.3379    0.0000 C   0  0  2  0  0  0
    0.7069    1.5655    0.0000 C   0  0  1  0  0  0
   -1.3931    0.3655    0.0000 C   0  0
   -2.1069   -0.8414    0.0000 C   0  0  1  0  0  0
   -1.4069   -1.2517    0.0000 C   0  0
   -1.4069   -2.0655    0.0000 C   0  0
    2.1138    0.7517    0.0000 O   0  0
    1.4069    1.9690    0.0000 C   0  0
    0.0034    1.9690    0.0000 C   0  0
    0.7034    2.3793    0.0000 O   0  0
   -2.0931    0.7828    0.0000 O   0  0
   -2.1103   -1.6552    0.0000 C   0  0
   -2.8069   -0.4414    0.0000 C   0  0
    2.1138    1.5690    0.0000 C   0  0
    1.4069    2.7828    0.0000 O   0  0
   -2.8069   -2.0655    0.0000 C   0  0
   -3.5138   -0.8414    0.0000 C   0  0
    2.8103    1.9724    0.0000 C   0  0
   -3.5138   -1.6552    0.0000 C   0  0
   -2.4103   -2.7690    0.0000 C   0  0
   -3.2207   -2.7690    0.0000 C   0  0
   -4.2207   -0.4414    0.0000 O   0  0
    3.5138    1.5724    0.0000 C   0  0
   -4.2207   -2.0655    0.0000 O   0  0
    3.5103    0.7586    0.0000 O   0  0
    4.2138    1.1655    0.0000 C   0  0
    4.2138    1.9828    0.0000 C   0  0
    3.5069   -0.0517    0.0000 C   0  0
    4.2069   -0.4655    0.0000 C   0  0
    2.7966   -0.4586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  2  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08797
LMST01010107

> <Synonyms>
Cucurbitacin E
LMST01010107

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin E

> <Canonical_Smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5811

> <Molecular_Formula>
C32H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.30362

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    0.2793   -0.4759    0.0000 C   0  0  2  0  0  0
    0.2897    0.3310    0.0000 C   0  0  1  0  0  0
   -0.4207   -0.8759    0.0000 C   0  0  1  0  0  0
    1.6793   -0.4931    0.0000 C   0  0
    0.2690   -1.2828    0.0000 C   0  0
    0.9966    0.7310    0.0000 C   0  0  2  0  0  0
   -0.4069    0.7448    0.0000 C   0  0
    0.2828    1.1448    0.0000 C   0  0
   -1.1241   -0.4655    0.0000 C   0  0  1  0  0  0
   -0.4207   -1.6862    0.0000 C   0  0
    1.6897    0.3138    0.0000 C   0  0  2  0  0  0
    1.0000    1.5414    0.0000 C   0  0  1  0  0  0
   -1.1172    0.3448    0.0000 C   0  0
   -1.8276   -0.8690    0.0000 C   0  0  1  0  0  0
   -1.1310   -1.2759    0.0000 C   0  0
   -1.1310   -2.0931    0.0000 C   0  0
    2.3897    0.7276    0.0000 O   0  0
    1.7000    1.9414    0.0000 C   0  0
    0.2897    1.9448    0.0000 C   0  0
    0.9966    2.3517    0.0000 O   0  0
   -1.8138    0.7586    0.0000 O   0  0
   -1.8310   -1.6793    0.0000 C   0  0
   -2.5276   -0.4621    0.0000 C   0  0
    2.4035    1.5379    0.0000 C   0  0
    1.7000    2.7517    0.0000 O   0  0
   -2.5276   -2.0897    0.0000 C   0  0
   -3.2345   -0.8690    0.0000 C   0  0  1  0  0  0
    3.1034    1.9379    0.0000 C   0  0
   -3.2345   -1.6793    0.0000 C   0  0  1  0  0  0
   -2.9414   -2.7897    0.0000 C   0  0
   -2.1310   -2.7897    0.0000 C   0  0
   -3.9379   -0.4621    0.0000 O   0  0
    3.8034    1.5310    0.0000 C   0  0
   -3.9379   -2.0828    0.0000 O   0  0
    4.5069    1.1241    0.0000 C   0  0
    4.5069    1.9414    0.0000 C   0  0
    3.8000    0.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  1
 28 33  1  0
 29 34  1  6
 33 35  1  0
 33 36  1  0
 33 37  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08798
LMST01010108

> <Synonyms>
Cucurbitacin F
LMST01010108

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin F

> <Canonical_Smiles>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5812

> <Molecular_Formula>
C30H46O7

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.324355

$$$$

  SciTegic01210910582D

 38 41  0  0  0  0            999 V2000
    0.1931   -0.5414    0.0000 C   0  0  2  0  0  0
    0.2034    0.2655    0.0000 C   0  0  1  0  0  0
   -0.5069   -0.9414    0.0000 C   0  0  1  0  0  0
    1.5931   -0.5586    0.0000 C   0  0
    0.1862   -1.3517    0.0000 C   0  0
    0.9103    0.6621    0.0000 C   0  0  2  0  0  0
   -0.4931    0.6793    0.0000 C   0  0
    0.2000    1.0793    0.0000 C   0  0
   -1.2069   -0.5345    0.0000 C   0  0  1  0  0  0
   -0.5069   -1.7517    0.0000 C   0  0
    1.6035    0.2483    0.0000 C   0  0  2  0  0  0
    0.9172    1.4724    0.0000 C   0  0  1  0  0  0
   -1.2000    0.2759    0.0000 C   0  0
   -1.9103   -0.9345    0.0000 C   0  0  1  0  0  0
   -1.2138   -1.3414    0.0000 C   0  0
   -1.2138   -2.1586    0.0000 C   0  0
    2.3862    0.4655    0.0000 O   0  0
    1.6172    1.8724    0.0000 C   0  0
    0.2069    1.8793    0.0000 C   0  0
    0.9103    2.2862    0.0000 O   0  0
   -1.9000    0.6897    0.0000 O   0  0
   -1.9138   -1.7483    0.0000 C   0  0
   -2.6103   -0.5310    0.0000 C   0  0
    2.3207    1.4690    0.0000 C   0  0
    1.6172    2.6862    0.0000 O   0  0
   -2.6103   -2.1552    0.0000 C   0  0
   -3.3172   -0.9345    0.0000 C   0  0  1  0  0  0
    3.0207    1.8690    0.0000 C   0  0  3  0  0  0
   -3.3172   -1.7483    0.0000 C   0  0
   -2.2138   -2.8552    0.0000 C   0  0
   -3.0276   -2.8552    0.0000 C   0  0
   -4.0207   -0.5310    0.0000 O   0  0
    3.7207    1.4655    0.0000 C   0  0
    3.0207    2.6828    0.0000 O   0  0
   -4.0207   -2.1552    0.0000 O   0  0
    4.4241    1.0586    0.0000 C   0  0
    4.4241    1.8724    0.0000 C   0  0
    3.7172    0.6517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  1
 28 33  1  0
 28 34  1  4
 29 35  2  0
 33 36  1  0
 33 37  1  0
 33 38  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08799
LMST01010109

> <Synonyms>
Cucurbitacin H
LMST01010109

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin H

> <Canonical_Smiles>
CC(C)(O)C(O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5813

> <Molecular_Formula>
C30H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.31927

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    0.2793   -0.4759    0.0000 C   0  0  2  0  0  0
    0.2897    0.3310    0.0000 C   0  0  1  0  0  0
   -0.4207   -0.8759    0.0000 C   0  0  1  0  0  0
    1.6793   -0.4931    0.0000 C   0  0
    0.2690   -1.2828    0.0000 C   0  0
    0.9966    0.7310    0.0000 C   0  0  2  0  0  0
   -0.4069    0.7448    0.0000 C   0  0
    0.2828    1.1448    0.0000 C   0  0
   -1.1241   -0.4655    0.0000 C   0  0  1  0  0  0
   -0.4207   -1.6862    0.0000 C   0  0
    1.6897    0.3138    0.0000 C   0  0  2  0  0  0
    1.0000    1.5414    0.0000 C   0  0  1  0  0  0
   -1.1172    0.3448    0.0000 C   0  0
   -1.8276   -0.8690    0.0000 C   0  0  1  0  0  0
   -1.1310   -1.2759    0.0000 C   0  0
   -1.1310   -2.0897    0.0000 C   0  0
    2.3897    0.7276    0.0000 O   0  0
    1.7000    1.9414    0.0000 C   0  0
    0.2897    1.9448    0.0000 C   0  0
    0.9966    2.3517    0.0000 O   0  0
   -1.8138    0.7586    0.0000 O   0  0
   -1.8310   -1.6793    0.0000 C   0  0
   -2.5276   -0.4621    0.0000 C   0  0
    2.4035    1.5379    0.0000 C   0  0
    1.7000    2.7517    0.0000 O   0  0
   -2.5276   -2.0897    0.0000 C   0  0
   -3.2345   -0.8690    0.0000 C   0  0
    3.1034    1.9379    0.0000 C   0  0
   -3.2345   -1.6793    0.0000 C   0  0
   -2.9414   -2.7897    0.0000 C   0  0
   -2.1310   -2.7897    0.0000 C   0  0
   -3.9345   -0.4621    0.0000 O   0  0
    3.8034    1.5310    0.0000 C   0  0
   -3.9345   -2.0897    0.0000 O   0  0
    4.5069    1.1241    0.0000 C   0  0
    4.5069    1.9414    0.0000 C   0  0
    3.8000    0.7207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08800
LMST01010110

> <Synonyms>
Cucurbitacin I
LMST01010110

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin I

> <Canonical_Smiles>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5814

> <Molecular_Formula>
C30H42O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.293055

$$$$

  SciTegic01210910582D

 38 41  0  0  0  0            999 V2000
    0.2000   -0.5448    0.0000 C   0  0  2  0  0  0
    0.2069    0.2621    0.0000 C   0  0  1  0  0  0
   -0.5000   -0.9448    0.0000 C   0  0  1  0  0  0
    1.6000   -0.5621    0.0000 C   0  0
    0.1897   -1.3552    0.0000 C   0  0
    0.9172    0.6586    0.0000 C   0  0  2  0  0  0
   -0.4897    0.6759    0.0000 C   0  0
    0.2034    1.0759    0.0000 C   0  0
   -1.2034   -0.5379    0.0000 C   0  0  1  0  0  0
   -0.5034   -1.7552    0.0000 C   0  0
    1.6069    0.2448    0.0000 C   0  0  2  0  0  0
    0.9103    1.4724    0.0000 C   0  0  1  0  0  0
   -1.1966    0.2724    0.0000 C   0  0
   -1.9069   -0.9379    0.0000 C   0  0  1  0  0  0
   -1.2103   -1.3448    0.0000 C   0  0
   -1.2103   -2.1621    0.0000 C   0  0
    2.3897    0.4621    0.0000 O   0  0
    1.6069    1.8759    0.0000 C   0  0
    0.2034    1.8759    0.0000 C   0  0
    0.9069    2.2828    0.0000 O   0  0
   -1.8931    0.6897    0.0000 O   0  0
   -1.9103   -1.7517    0.0000 C   0  0
   -2.6103   -0.5345    0.0000 C   0  0
    2.3103    1.4759    0.0000 C   0  0
    1.6035    2.6862    0.0000 O   0  0
   -2.6103   -2.1586    0.0000 C   0  0
   -3.3138   -0.9379    0.0000 C   0  0
    3.0103    1.8793    0.0000 C   0  0  3  0  0  0
   -3.3138   -1.7517    0.0000 C   0  0
   -2.2103   -2.8586    0.0000 C   0  0
   -3.0207   -2.8586    0.0000 C   0  0
   -4.0138   -0.5345    0.0000 O   0  0
    3.7103    1.4793    0.0000 C   0  0
    3.0103    2.6931    0.0000 O   0  0
   -4.0138   -2.1586    0.0000 O   0  0
    4.4172    1.0724    0.0000 C   0  0
    4.4172    1.8862    0.0000 C   0  0
    3.7069    0.6655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  4
 29 35  2  0
 33 36  1  0
 33 37  1  0
 33 38  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08801
LMST01010111

> <Synonyms>
Cucurbitacin J
LMST01010111

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin J

> <Canonical_Smiles>
CC(C)(O)C(O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5815

> <Molecular_Formula>
C30H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.30362

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    0.2828   -0.4793    0.0000 C   0  0  2  0  0  0
    0.2931    0.3310    0.0000 C   0  0  1  0  0  0
   -0.4172   -0.8793    0.0000 C   0  0  1  0  0  0
    1.6828   -0.4966    0.0000 C   0  0
    0.2724   -1.2862    0.0000 C   0  0
    1.0000    0.7276    0.0000 C   0  0  2  0  0  0
   -0.4034    0.7414    0.0000 C   0  0
    0.2862    1.1414    0.0000 C   0  0
   -1.1207   -0.4690    0.0000 C   0  0  1  0  0  0
   -0.4172   -1.6897    0.0000 C   0  0
    1.6931    0.3138    0.0000 C   0  0  2  0  0  0
    0.9931    1.5379    0.0000 C   0  0  1  0  0  0
   -1.1138    0.3414    0.0000 C   0  0
   -1.8241   -0.8690    0.0000 C   0  0  1  0  0  0
   -1.1276   -1.2793    0.0000 C   0  0
   -1.1276   -2.0931    0.0000 C   0  0
    2.3931    0.7241    0.0000 O   0  0
    1.6897    1.9414    0.0000 C   0  0
    0.2862    1.9414    0.0000 C   0  0
    0.9897    2.3517    0.0000 O   0  0
   -1.8103    0.7552    0.0000 O   0  0
   -1.8276   -1.6828    0.0000 C   0  0
   -2.5276   -0.4655    0.0000 C   0  0
    2.3931    1.5414    0.0000 C   0  0
    1.6862    2.7552    0.0000 O   0  0
   -2.5276   -2.0897    0.0000 C   0  0
   -3.2310   -0.8690    0.0000 C   0  0
    3.0931    1.9483    0.0000 C   0  0
   -3.2310   -1.6828    0.0000 C   0  0
   -2.1276   -2.7897    0.0000 C   0  0
   -2.9379   -2.7897    0.0000 C   0  0
   -3.9310   -0.4655    0.0000 O   0  0
    3.7931    1.5483    0.0000 C   0  0
   -3.9310   -2.0897    0.0000 O   0  0
    4.5000    1.1379    0.0000 C   0  0
    4.5000    1.9552    0.0000 C   0  0
    3.7897    0.7345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08802
LMST01010112

> <Synonyms>
Cucurbitacin L
LMST01010112

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin L

> <Canonical_Smiles>
CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5816

> <Molecular_Formula>
C30H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.308705

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    0.2793   -0.4724    0.0000 C   0  0  2  0  0  0
    0.2897    0.3345    0.0000 C   0  0  1  0  0  0
   -0.4207   -0.8724    0.0000 C   0  0  1  0  0  0
    1.6793   -0.4897    0.0000 C   0  0
    0.2724   -1.2828    0.0000 C   0  0
    0.9966    0.7310    0.0000 C   0  0  2  0  0  0
   -0.4069    0.7483    0.0000 C   0  0
    0.2828    1.1483    0.0000 C   0  0
   -1.1207   -0.4621    0.0000 C   0  0  1  0  0  0
   -0.4207   -1.6828    0.0000 C   0  0
    1.6897    0.3172    0.0000 C   0  0  2  0  0  0
    0.9931    1.5448    0.0000 C   0  0  1  0  0  0
   -1.1138    0.3448    0.0000 C   0  0
   -1.8241   -0.8655    0.0000 C   0  0  1  0  0  0
   -1.1276   -1.2724    0.0000 C   0  0
   -1.1276   -2.0897    0.0000 C   0  0
    2.4724    0.5345    0.0000 O   0  0
    1.6897    1.9483    0.0000 C   0  0
    0.2828    1.9483    0.0000 C   0  0
    0.9897    2.3552    0.0000 O   0  0
   -1.8138    0.7621    0.0000 O   0  0
   -1.8276   -1.6759    0.0000 C   0  0
   -2.5276   -0.4621    0.0000 C   0  0
    2.3931    1.5483    0.0000 C   0  0
    1.6862    2.7586    0.0000 O   0  0
   -2.5276   -2.0862    0.0000 C   0  0
   -3.2310   -0.8655    0.0000 C   0  0  2  0  0  0
    3.0931    1.9517    0.0000 C   0  0
   -3.2310   -1.6759    0.0000 C   0  0  1  0  0  0
   -2.9414   -2.7862    0.0000 C   0  0
   -2.1276   -2.7862    0.0000 C   0  0
   -3.9345   -0.4621    0.0000 O   0  0
    3.7931    1.5517    0.0000 C   0  0
   -3.9345   -2.0862    0.0000 O   0  0
    4.4966    1.1448    0.0000 C   0  0
    4.4966    1.9586    0.0000 C   0  0
    3.7931    0.7448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  6
 28 33  1  0
 29 34  1  6
 33 35  1  0
 33 36  1  0
 33 37  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08803
LMST01010113

> <Synonyms>
Cucurbitacin O
LMST01010113

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin O

> <Canonical_Smiles>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5817

> <Molecular_Formula>
C30H46O7

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.324355

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    0.2828   -0.4793    0.0000 C   0  0  2  0  0  0
    0.2931    0.3310    0.0000 C   0  0  1  0  0  0
   -0.4172   -0.8793    0.0000 C   0  0  1  0  0  0
    1.6828   -0.4966    0.0000 C   0  0
    0.2724   -1.2862    0.0000 C   0  0
    1.0000    0.7276    0.0000 C   0  0  2  0  0  0
   -0.4034    0.7414    0.0000 C   0  0
    0.2862    1.1414    0.0000 C   0  0
   -1.1207   -0.4690    0.0000 C   0  0  1  0  0  0
   -0.4172   -1.6897    0.0000 C   0  0
    1.6931    0.3138    0.0000 C   0  0  2  0  0  0
    0.9931    1.5379    0.0000 C   0  0  1  0  0  0
   -1.1138    0.3414    0.0000 C   0  0
   -1.8241   -0.8690    0.0000 C   0  0  1  0  0  0
   -1.1276   -1.2793    0.0000 C   0  0
   -1.1276   -2.0931    0.0000 C   0  0
    2.3931    0.7241    0.0000 O   0  0
    1.6897    1.9414    0.0000 C   0  0
    0.2862    1.9414    0.0000 C   0  0
    0.9897    2.3517    0.0000 O   0  0
   -1.8103    0.7552    0.0000 O   0  0
   -1.8276   -1.6828    0.0000 C   0  0
   -2.5276   -0.4655    0.0000 C   0  0
    2.3931    1.5414    0.0000 C   0  0
    1.6862    2.7552    0.0000 O   0  0
   -2.5276   -2.0897    0.0000 C   0  0
   -3.2310   -0.8690    0.0000 C   0  0  2  0  0  0
    3.0931    1.9483    0.0000 C   0  0
   -3.2310   -1.6828    0.0000 C   0  0  1  0  0  0
   -2.1276   -2.7897    0.0000 C   0  0
   -2.9379   -2.7897    0.0000 C   0  0
   -3.9310   -0.4655    0.0000 O   0  0
    3.7931    1.5483    0.0000 C   0  0
   -3.9310   -2.0897    0.0000 O   0  0
    4.5000    1.1379    0.0000 C   0  0
    4.5000    1.9552    0.0000 C   0  0
    3.7897    0.7345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  6
 28 33  1  0
 29 34  1  6
 33 35  1  0
 33 36  1  0
 33 37  1  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08804
LMST01010114

> <Synonyms>
Cucurbitacin P
LMST01010114

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin P

> <Canonical_Smiles>
CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5818

> <Molecular_Formula>
C30H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.340005

$$$$

  SciTegic01210910582D

 40 43  0  0  0  0            999 V2000
    0.0000   -0.4517    0.0000 C   0  0  2  0  0  0
    0.0069    0.3586    0.0000 C   0  0  1  0  0  0
   -0.7069   -0.8586    0.0000 C   0  0  1  0  0  0
    1.4069   -0.4690    0.0000 C   0  0
   -0.0103   -1.2655    0.0000 C   0  0
    0.7138    0.7552    0.0000 C   0  0  2  0  0  0
   -0.6931    0.7724    0.0000 C   0  0
    0.0034    1.1759    0.0000 C   0  0
   -1.4069   -0.4448    0.0000 C   0  0  1  0  0  0
   -0.7069   -1.6724    0.0000 C   0  0
    1.4172    0.3414    0.0000 C   0  0  2  0  0  0
    0.7103    1.5724    0.0000 C   0  0  1  0  0  0
   -1.4000    0.3690    0.0000 C   0  0
   -2.1207   -0.8483    0.0000 C   0  0  1  0  0  0
   -1.4138   -1.2586    0.0000 C   0  0
   -1.4138   -2.0759    0.0000 C   0  0
    2.1207    0.7552    0.0000 O   0  0
    1.4138    1.9793    0.0000 C   0  0
    0.0034    1.9793    0.0000 C   0  0
    0.7069    2.3897    0.0000 O   0  0
   -2.1069    0.7862    0.0000 O   0  0
   -2.1241   -1.6655    0.0000 C   0  0
   -2.8241   -0.4414    0.0000 C   0  0
    2.1207    1.5759    0.0000 C   0  0
    1.4103    2.7966    0.0000 O   0  0
   -2.8241   -2.0759    0.0000 C   0  0
   -3.5310   -0.8483    0.0000 C   0  0  2  0  0  0
    2.8241    1.9828    0.0000 C   0  0
   -3.5310   -1.6655    0.0000 C   0  0  1  0  0  0
   -2.4207   -2.7828    0.0000 C   0  0
   -3.2379   -2.7828    0.0000 C   0  0
   -4.2414   -0.4414    0.0000 O   0  0
    3.5310    1.5793    0.0000 C   0  0
   -4.2414   -2.0690    0.0000 O   0  0
    3.5276    0.7621    0.0000 O   0  0
    4.2345    1.1724    0.0000 C   0  0
    4.2345    1.9931    0.0000 C   0  0
    3.5241   -0.0517    0.0000 C   0  0
    4.2276   -0.4655    0.0000 C   0  0
    2.8103   -0.4586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 12 20  1  1
 13 21  2  0
 14 22  1  0
 14 23  1  1
 18 24  1  0
 18 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  6
 28 33  1  0
 29 34  1  6
 33 35  1  0
 33 36  1  0
 33 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  2  0
  6 11  1  0
  9 13  1  0
 16 22  2  0
 27 29  1  0
M  END
> <Source_Id>
C08805
LMST01010115

> <Synonyms>
Cucurbitacin Q
LMST01010115

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin Q

> <Canonical_Smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <MMDid>
5819

> <Molecular_Formula>
C32H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.33492

$$$$

  SciTegic01210910582D

 36 40  0  0  0  0            999 V2000
    0.3724   -0.4172    0.0000 C   0  0  1  0  0  0
   -0.3310   -0.8207    0.0000 C   0  0  1  0  0  0
    0.3828    0.3931    0.0000 C   0  0  1  0  0  0
    1.7828   -0.4310    0.0000 C   0  0
    0.3655   -1.2310    0.0000 C   0  0
   -1.0345   -0.4103    0.0000 C   0  0  2  0  0  0
   -0.3310   -1.6379    0.0000 C   0  0
    1.0897    0.7931    0.0000 C   0  0  2  0  0  0
   -0.3172    0.8069    0.0000 C   0  0
    0.3793    1.2103    0.0000 C   0  0
    1.7828    0.3793    0.0000 C   0  0  2  0  0  0
   -1.7448   -0.8138    0.0000 C   0  0  1  0  0  0
   -1.0276    0.4069    0.0000 C   0  0
   -1.0414   -1.2241    0.0000 C   0  0
   -1.0414   -2.0414    0.0000 C   0  0
    0.9759    1.5931    0.0000 C   0  0  1  0  0  0
    2.5379    0.6655    0.0000 O   0  0
   -1.7483   -1.6310    0.0000 C   0  0
   -2.4483   -0.4069    0.0000 C   0  0
   -1.7310    0.8207    0.0000 O   0  0
    1.5310    2.1793    0.0000 C   0  0
    0.1828    1.8103    0.0000 C   0  0
    2.7828    1.4379    0.0000 C   0  0  1  0  0  0
   -2.4483   -2.0379    0.0000 C   0  0
   -3.1586   -0.8138    0.0000 C   0  0
    2.3310    2.1069    0.0000 C   0  0
    1.5241    2.9966    0.0000 O   0  0
    3.5966    1.4379    0.0000 C   0  0
   -3.1586   -1.6310    0.0000 C   0  0
   -2.0483   -2.7448    0.0000 C   0  0
   -2.8621   -2.7448    0.0000 C   0  0
   -3.8655   -0.4069    0.0000 O   0  0
    4.4103    1.4379    0.0000 C   0  0
    4.0000    2.1483    0.0000 C   0  0
    4.1759    0.8621    0.0000 O   0  0
   -3.8655   -2.0414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  8  3  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  1
 13 20  2  0
 16 21  1  0
 16 22  1  6
 17 23  1  0
 18 24  1  0
 19 25  2  0
 21 26  1  0
 21 27  2  0
 23 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 25 32  1  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  2  0
  8 11  1  0
  9 13  1  0
 15 18  2  0
 23 26  1  0
 25 29  1  0
M  END
> <Source_Id>
C08806
LMST01010116

> <Synonyms>
Cucurbitacin S
LMST01010116

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cucurbitacin S

> <Canonical_Smiles>
C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@H](CC1=O)C(C)(C)O

> <MMDid>
5820

> <Molecular_Formula>
C30H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.29814

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
   -0.4724   -0.8552    0.0000 C   0  0  1  0  0  0
    0.2276   -0.4552    0.0000 C   0  0  1  0  0  0
   -1.1724   -0.4448    0.0000 C   0  0  2  0  0  0
   -0.4724   -1.6655    0.0000 C   0  0
    0.2379    0.3517    0.0000 C   0  0  1  0  0  0
    1.6276   -0.4724    0.0000 C   0  0
    0.2207   -1.2621    0.0000 C   0  0
   -1.8759   -0.8448    0.0000 C   0  0  1  0  0  0
   -1.1655    0.3655    0.0000 C   0  0
   -1.1793   -1.2552    0.0000 C   0  0
   -1.1793   -2.0690    0.0000 C   0  0
    0.9448    0.7517    0.0000 C   0  0  2  0  0  0
   -0.4586    0.7655    0.0000 C   0  0
    0.2310    1.1655    0.0000 C   0  0
    1.6379    0.3345    0.0000 C   0  0  2  0  0  0
   -1.8793   -1.6586    0.0000 C   0  0
   -2.5759   -0.4414    0.0000 C   0  0
    0.9483    1.5621    0.0000 C   0  0  1  0  0  0
    2.3414    0.7483    0.0000 O   0  0
   -2.5759   -2.0655    0.0000 C   0  0
   -3.2828   -0.8448    0.0000 C   0  0
    1.6483    1.9621    0.0000 C   0  0
    0.2414    1.9655    0.0000 C   0  0
    0.9448    2.3759    0.0000 O   0  0
   -3.2828   -1.6586    0.0000 C   0  0
   -2.9931   -2.7655    0.0000 C   0  0
   -2.1793   -2.7655    0.0000 C   0  0
   -3.9862   -0.4414    0.0000 O   0  0
    2.3517    1.5586    0.0000 C   0  0
    1.6517    2.7759    0.0000 O   0  0
   -3.9862   -2.0690    0.0000 O   0  0
    3.0517    1.9586    0.0000 C   0  0
    3.7517    1.5552    0.0000 C   0  0
    4.4586    1.1448    0.0000 C   0  0
    4.4586    1.9621    0.0000 C   0  0
    3.7483    0.7414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
 12  5  1  1
  5 13  1  0
  5 14  1  1
  6 15  1  0
  8 16  1  0
  8 17  1  1
 12 18  1  0
 15 19  1  6
 16 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  6
 18 24  1  1
 20 25  1  0
 20 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  2  0
 25 31  2  0
 29 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  9 13  1  0
 11 16  2  0
 12 15  1  0
 21 25  1  0
M  END
> <Source_Id>
C08807

> <Synonyms>
11-Deoxocucurbitacin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Deoxocucurbitacin I

> <Canonical_Smiles>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C

> <MMDid>
5821

> <Molecular_Formula>
C30H44O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.31379

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   10.9568  -10.4665    0.0000 C   0  0  2  0  0  0
   11.7361  -10.2561    0.0000 O   0  0
   10.5120   -9.7906    0.0000 C   0  0
   10.1671  -10.2492    0.0000 C   0  0
   11.7740   -9.4492    0.0000 C   0  0  1  0  0  0
   11.0154   -9.1596    0.0000 C   0  0
   12.4642   -8.9974    0.0000 C   0  0
   13.2007   -9.3693    0.0000 O   0  0
   12.4181   -8.1737    0.0000 C   0  0
   13.1750   -8.5792    0.0000 C   0  0
   10.9542  -11.2750    0.0000 C   0  0  2  0  0  0
   10.2388  -12.4761    0.0000 C   0  0  1  0  0  0
    9.5353  -12.8795    0.0000 C   0  0  1  0  0  0
   10.2457  -11.6692    0.0000 C   0  0  2  0  0  0
   11.6388  -12.4933    0.0000 C   0  0
   10.2284  -13.2864    0.0000 C   0  0
    8.8353  -12.4692    0.0000 C   0  0  2  0  0  0
    9.5353  -13.6899    0.0000 C   0  0
    9.5491  -11.2588    0.0000 C   0  0
   10.2422  -10.8554    0.0000 C   0  0
   11.6457  -11.6830    0.0000 C   0  0
    8.1319  -12.8726    0.0000 C   0  0  1  0  0  0
    8.8422  -11.6554    0.0000 C   0  0
    8.8284  -13.2795    0.0000 C   0  0
    8.8284  -14.0968    0.0000 C   0  0
    8.1284  -13.6830    0.0000 C   0  0
    7.4284  -12.4657    0.0000 C   0  0
    8.1457  -11.2450    0.0000 O   0  0
    7.4284  -14.0933    0.0000 C   0  0
    6.7250  -12.8726    0.0000 C   0  0
    6.7250  -13.6830    0.0000 C   0  0  2  0  0  0
    7.0181  -14.7933    0.0000 C   0  0
    7.8284  -14.7933    0.0000 C   0  0
    6.0216  -14.0864    0.0000 O   0  0
  5  6  1  0
  5  7  1  1
 11  1  1  0
  7  8  1  0
  1  2  1  0
  7  9  1  0
  1  3  1  0
  7 10  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  6
 13 17  1  0
 13 18  1  6
 14 11  1  0
 14 19  1  0
 14 20  1  1
 15 21  1  0
 17 22  1  0
 17 23  1  0
 17 24  1  1
 18 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  2  0
 26 29  1  0
 27 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  1  0
 31 34  1  1
 11 21  1  1
 19 23  1  0
 25 26  2  0
 30 31  1  0
M  END
> <Source_Id>
C08808

> <Synonyms>
Gratiogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gratiogenin

> <Canonical_Smiles>
CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C

> <MMDid>
5822

> <Molecular_Formula>
C30H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.35526

$$$$

  SciTegic01210910582D

 51 55  0  0  0  0            999 V2000
    4.0057  -12.6427    0.0000 C   0  0  2  0  0  0
    4.0161  -11.8323    0.0000 C   0  0  1  0  0  0
    3.3023  -13.0461    0.0000 C   0  0  1  0  0  0
    5.4126  -12.6599    0.0000 C   0  0
    3.9988  -13.4565    0.0000 C   0  0
    4.7230  -11.4323    0.0000 C   0  0  2  0  0  0
    3.3161  -11.4185    0.0000 C   0  0
    4.0092  -11.0151    0.0000 C   0  0
    2.5988  -12.6323    0.0000 C   0  0  1  0  0  0
    3.3023  -13.8599    0.0000 C   0  0
    5.4230  -11.8496    0.0000 C   0  0  2  0  0  0
    4.7195  -10.6185    0.0000 C   0  0  1  0  0  0
    2.6057  -11.8185    0.0000 C   0  0
    1.8885  -13.0392    0.0000 C   0  0  1  0  0  0
    2.5919  -13.4461    0.0000 C   0  0
    2.5919  -14.2668    0.0000 C   0  0
    5.4230  -10.2082    0.0000 C   0  0
    4.0092  -10.2082    0.0000 C   0  0
    4.7126   -9.8013    0.0000 O   0  0
    1.8850  -13.8565    0.0000 C   0  0
    1.1850  -12.6289    0.0000 C   0  0
    6.1264  -10.6151    0.0000 C   0  0
    5.4195   -9.3944    0.0000 O   0  0
    1.1850  -14.2634    0.0000 C   0  0
    0.4781  -13.0392    0.0000 C   0  0
    6.8299  -10.2047    0.0000 C   0  0
    0.4781  -13.8565    0.0000 C   0  0
    0.7678  -14.9737    0.0000 C   0  0
    1.5850  -14.9737    0.0000 C   0  0
   -0.2322  -12.6289    0.0000 O   0  0
    7.5402  -10.6082    0.0000 C   0  0
   -0.2357  -14.2599    0.0000 O   0  0
    8.2436  -10.1978    0.0000 C   0  0
    7.5367   -9.7944    0.0000 C   0  0
    8.2436  -11.0185    0.0000 O   0  0
    6.8299  -11.8392    0.0000 C   0  0  1  0  0  0
    6.8230  -12.6565    0.0000 C   0  0  1  0  0  0
    7.5436  -11.4358    0.0000 O   0  0
    7.5299  -13.0703    0.0000 C   0  0  2  0  0  0
    6.1161  -13.0565    0.0000 O   0  0
    8.2471  -11.8496    0.0000 C   0  0
    8.2402  -12.6668    0.0000 C   0  0  2  0  0  0
    7.5230  -13.8875    0.0000 O   0  0
    6.1092  -13.8737    0.0000 C   0  0
    8.9436  -13.0806    0.0000 O   0  0
    5.5264  -14.4496    0.0000 C   0  0
    6.6885  -14.4496    0.0000 O   0  0
    9.6540  -12.6806    0.0000 C   0  0
    9.6471  -11.8634    0.0000 C   0  0
   10.3643  -13.0875    0.0000 O   0  0
    6.1191  -11.4204    0.0000 O   0  0
 12 17  1  0
 12 18  1  6
 12 19  1  1
 14 20  1  0
 14 21  1  1
 17 22  1  0
 17 23  2  0
 20 24  1  0
 21 25  2  0
 22 26  2  0
 24 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  2  0
 31 33  1  0
 31 34  1  0
 31 35  1  0
  6 11  1  1
  9 13  1  0
 16 20  2  0
 25 27  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
  9 15  1  1
 36 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  1
 38 41  1  0
 39 42  1  0
 39 43  1  6
 40 44  1  0
 42 45  1  6
 44 46  1  0
 44 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  0
 41 42  1  0
 10 16  1  0
 36 51  1  6
 11 51  1  6
M  END
> <Source_Id>
C08809

> <Synonyms>
Spinoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinoside A

> <Canonical_Smiles>
CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](OC(=O)C)[C@H]1O

> <MMDid>
5823

> <Molecular_Formula>
C39H56O12

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.37718

$$$$

  SciTegic01210910582D

 37 41  0  0  0  0            999 V2000
    0.1310   -0.8897    0.0000 C   0  0  2  0  0  0
    0.1379   -0.0759    0.0000 C   0  0  1  0  0  0
   -0.5724   -1.2862    0.0000 C   0  0
    1.5310   -0.9000    0.0000 C   0  0
    0.1207   -1.6965    0.0000 O   0  0
    0.8448    0.3172    0.0000 C   0  0  2  0  0  0
   -0.5586    0.3345    0.0000 C   0  0
    0.1345    0.7379    0.0000 C   0  0
   -1.2724   -0.8793    0.0000 C   0  0  2  0  0  0
   -0.5724   -2.1000    0.0000 C   0  0
    1.5379   -0.0931    0.0000 C   0  0
    0.8414    1.1276    0.0000 C   0  0  1  0  0  0
   -1.2655   -0.0690    0.0000 C   0  0
   -0.5517    1.1448    0.0000 O   0  0
   -1.9759   -1.2793    0.0000 C   0  0  2  0  0  0
   -1.2793   -2.5035    0.0000 C   0  0
    1.5379    1.5379    0.0000 C   0  0  1  0  0  0
    0.1345    1.5379    0.0000 C   0  0
    0.8379    1.9414    0.0000 O   0  0
   -1.9793   -2.0931    0.0000 C   0  0  2  0  0  0
   -2.6793   -0.8759    0.0000 C   0  0
   -1.9828   -0.4690    0.0000 C   0  0
   -1.2828   -3.3172    0.0000 O   0  0
    2.2414    1.1276    0.0000 C   0  0
    1.5379    2.3483    0.0000 O   0  0
   -2.6793   -2.5000    0.0000 C   0  0
   -3.3828   -1.2793    0.0000 C   0  0  1  0  0  0
    2.9448    1.5345    0.0000 C   0  0
    2.2448    2.7483    0.0000 C   0  0
   -3.3828   -2.0931    0.0000 C   0  0  2  0  0  0
   -4.0862   -0.8759    0.0000 O   0  0
    2.9448    2.3448    0.0000 C   0  0
    3.6414    1.1379    0.0000 C   0  0
    2.2448    3.5621    0.0000 O   0  0
   -4.0862   -2.4966    0.0000 O   0  0
    3.6448    2.7483    0.0000 C   0  0
    4.3448    1.5448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  2  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  6
 12 19  1  1
 15 20  1  0
 15 21  1  0
 15 22  1  1
 16 23  2  0
 17 24  1  6
 17 25  1  0
 20 26  1  6
 21 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  1
 28 32  2  0
 28 33  1  0
 29 34  2  0
 30 35  1  1
 32 36  1  0
 33 37  1  0
  6 11  1  1
  9 13  1  1
 16 20  1  0
 27 30  1  0
 29 32  1  0
M  END
> <Source_Id>
C08810

> <Synonyms>
Ajugalactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ajugalactone

> <Canonical_Smiles>
CCC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C

> <MMDid>
5824

> <Molecular_Formula>
C29H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.27232

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   -0.3138   -0.9345    0.0000 C   0  0
    0.3862   -0.5345    0.0000 C   0  0  1  0  0  0
   -1.0138   -0.5276    0.0000 C   0  0  1  0  0  0
   -0.3138   -1.7448    0.0000 C   0  0
    0.3966    0.2724    0.0000 C   0  0  1  0  0  0
    1.7862   -0.5517    0.0000 C   0  0
    0.3793   -1.3448    0.0000 O   0  0
   -1.7172   -0.9276    0.0000 C   0  0  2  0  0  0
   -1.0069    0.2828    0.0000 C   0  0  1  0  0  0
   -1.0207   -2.1517    0.0000 C   0  0
    1.1035    0.6690    0.0000 C   0  0  2  0  0  0
   -0.3000    0.6862    0.0000 C   0  0
    0.3897    1.0862    0.0000 C   0  0
    1.7966    0.2552    0.0000 C   0  0
   -1.7207   -1.7414    0.0000 C   0  0  2  0  0  0
   -2.4172   -0.5241    0.0000 C   0  0
   -1.7241   -0.1138    0.0000 C   0  0
   -1.7138    0.6931    0.0000 O   0  0
   -1.0310   -2.9621    0.0000 O   0  0
    1.1069    1.4793    0.0000 C   0  0  1  0  0  0
   -2.4172   -2.1483    0.0000 C   0  0
   -3.1241   -0.9276    0.0000 C   0  0  1  0  0  0
    1.8069    1.8793    0.0000 C   0  0  1  0  0  0
    0.4000    1.8862    0.0000 C   0  0
    1.1035    2.2931    0.0000 O   0  0
   -3.1241   -1.7414    0.0000 C   0  0  2  0  0  0
   -3.8310   -0.5241    0.0000 O   0  0
    2.5103    1.4759    0.0000 C   0  0
    1.8035    2.6931    0.0000 O   0  0
   -3.8310   -2.1448    0.0000 O   0  0
    3.2103    1.8759    0.0000 C   0  0
    3.9103    1.4724    0.0000 C   0  0
    4.6172    1.8724    0.0000 C   0  0
    3.9069    0.6586    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
  9 18  1  6
 10 19  2  0
 11 20  1  0
 15 21  1  6
 16 22  1  0
 20 23  1  0
 20 24  1  6
 20 25  1  1
 21 26  1  0
 22 27  1  1
 23 28  1  0
 23 29  1  6
 26 30  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  1
 22 26  1  0
M  END
> <Source_Id>
C08811

> <Synonyms>
Ajugasterone C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ajugasterone C

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
5825

> <Molecular_Formula>
C27H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.308705

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.6552   -1.1035    0.0000 C   0  0  1  0  0  0
    0.0414   -0.7034    0.0000 C   0  0  1  0  0  0
   -1.3586   -0.6931    0.0000 C   0  0  1  0  0  0
   -0.6552   -1.9138    0.0000 C   0  0
    0.0517    0.1069    0.0000 C   0  0  1  0  0  0
    1.4414   -0.7172    0.0000 C   0  0
   -2.0621   -1.0966    0.0000 C   0  0  2  0  0  0
   -1.3517    0.1138    0.0000 C   0  0
   -1.3655   -2.3207    0.0000 C   0  0
    0.7621    0.5034    0.0000 C   0  0  2  0  0  0
   -0.6448    0.5172    0.0000 C   0  0
    0.0448    0.9207    0.0000 C   0  0
    1.4517    0.0897    0.0000 C   0  0
   -2.0655   -1.9069    0.0000 C   0  0
   -2.7586   -0.6897    0.0000 C   0  0
   -2.0690   -0.2862    0.0000 C   0  0
    0.7552    1.3103    0.0000 C   0  0  1  0  0  0
   -2.7586   -2.3172    0.0000 C   0  0
   -3.4690   -1.0966    0.0000 C   0  0
    1.4517    1.7207    0.0000 C   0  0
    0.0448    1.7207    0.0000 C   0  0
   -3.4690   -1.9069    0.0000 C   0  0  2  0  0  0
    2.1552    1.3172    0.0000 C   0  0
   -4.1724   -2.3138    0.0000 O   0  0
    2.8552    1.7241    0.0000 C   0  0
    3.5621    1.3207    0.0000 C   0  0
    2.8517    2.5310    0.0000 C   0  0
    3.5621    0.5138    0.0000 C   0  0
    4.2621    1.7310    0.0000 C   0  0
    3.5517    2.9379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C08812
C08821
HMDB02374

> <Synonyms>
delta5-Avenasterol
Isofucosterol
Avenasterol

> <Source>
KEGG_Compound
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
delta5-Avenasterol

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C

> <MMDid>
5826

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.1655   -0.5966    0.0000 C   0  0  1  0  0  0
   -0.5310   -0.9966    0.0000 C   0  0  1  0  0  0
    0.1759    0.2069    0.0000 C   0  0  1  0  0  0
    1.5621   -0.6138    0.0000 C   0  0
   -1.2276   -0.5897    0.0000 C   0  0  1  0  0  0
   -0.5310   -1.8069    0.0000 C   0  0
    0.8793    0.6000    0.0000 C   0  0  2  0  0  0
   -0.5172    0.6138    0.0000 C   0  0
    0.1690    1.0138    0.0000 C   0  0
    1.5690    0.1897    0.0000 C   0  0
   -1.9276   -0.9897    0.0000 C   0  0  2  0  0  0
   -1.2207    0.2172    0.0000 C   0  0
   -1.2345   -2.2103    0.0000 C   0  0
    0.8724    1.4069    0.0000 C   0  0  1  0  0  0
   -1.9310   -1.8000    0.0000 C   0  0
   -2.6276   -0.5862    0.0000 C   0  0
   -1.9345   -0.1793    0.0000 C   0  0
    1.5690    1.8103    0.0000 C   0  0
    0.1690    1.8103    0.0000 C   0  0
   -2.6276   -2.2069    0.0000 C   0  0
   -3.3310   -0.9897    0.0000 C   0  0
    2.2655    1.4103    0.0000 C   0  0
   -3.3310   -1.8000    0.0000 C   0  0  2  0  0  0
    2.9655    1.8138    0.0000 C   0  0  1  0  0  0
   -4.0310   -2.2000    0.0000 O   0  0
    3.6621    1.4138    0.0000 C   0  0
    2.9621    2.6241    0.0000 C   0  0
    3.6621    0.6103    0.0000 C   0  0
    4.3621    1.8207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  1  6
 26 28  1  0
 26 29  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C08813
LMST01030098

> <Synonyms>
Brassicasterol
LMST01030098

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Brassicasterol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5827

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
    4.5176  -12.9102    0.0000 C   0  0  1  0  0  0
    5.2417  -12.5275    0.0000 C   0  0  1  0  0  0
    3.8279  -12.4792    0.0000 C   0  0  1  0  0  0
    4.6038  -13.7206    0.0000 C   0  0
    5.2658  -11.7171    0.0000 C   0  0  1  0  0  0
    6.6452  -12.5792    0.0000 C   0  0
    3.0589  -12.7447    0.0000 C   0  0  2  0  0  0
    3.8555  -11.6654    0.0000 C   0  0
    4.0245  -14.2999    0.0000 O   0  0
    5.9865  -11.3378    0.0000 C   0  0  2  0  0  0
    4.5796  -11.2826    0.0000 C   0  0
    5.2589  -10.9068    0.0000 C   0  0
    6.6762  -11.7689    0.0000 C   0  0
    2.7831  -13.5068    0.0000 C   0  0  1  0  0  0
    2.5382  -12.1309    0.0000 C   0  0
    3.2141  -14.2033    0.0000 C   0  0
    5.9796  -10.5309    0.0000 C   0  0  1  0  0  0
    1.9934  -13.6585    0.0000 C   0  0
    1.7417  -12.2758    0.0000 C   0  0  2  0  0  0
    2.7796  -14.8861    0.0000 O   0  0
    6.6762  -10.1275    0.0000 C   0  0  2  0  0  0
    5.2762  -10.1275    0.0000 C   0  0
    1.4693  -13.0413    0.0000 C   0  0  1  0  0  0
    1.3314  -11.5723    0.0000 O   0  0
    7.3727  -10.5275    0.0000 C   0  0  1  0  0  0
    6.6727   -9.3206    0.0000 O   0  0
    0.6831  -13.2482    0.0000 O   0  0
    8.0727  -10.1240    0.0000 C   0  0  2  0  0  0
    7.3693  -11.3344    0.0000 O   0  0
    8.7693  -10.5240    0.0000 C   0  0
    8.0693   -9.3137    0.0000 C   0  0
    9.4693  -10.1206    0.0000 C   0  0
    8.7693  -11.3309    0.0000 C   0  0
    3.0542  -11.9167    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  6
 18 23  1  0
 19 24  1  6
 21 25  1  0
 21 26  1  1
 23 27  1  6
 25 28  1  0
 25 29  1  1
 28 30  1  0
 28 31  1  1
 30 32  1  0
 30 33  1  0
  8 11  1  0
 10 13  1  1
 14 16  1  0
 19 23  1  0
  7 34  1  1
  1  2  1  0
M  END
> <Source_Id>
C08814
LMST01140001

> <Synonyms>
Brassinolide
LMST01140001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Brassinolide

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5828

> <Molecular_Formula>
C28H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.34509

$$$$

  SciTegic01210910582D

 37 41  0  0  0  0            999 V2000
   15.9944  -14.4704    0.0000 C   0  0  1  0  0  0
   15.2883  -14.8773    0.0000 C   0  0
   16.0047  -13.6642    0.0000 C   0  0  1  0  0  0
   17.3971  -14.4911    0.0000 C   0  0
   15.9841  -15.2835    0.0000 O   0  0
   14.5923  -14.4635    0.0000 C   0  0  1  0  0  0
   15.2883  -15.6904    0.0000 C   0  0
   16.7082  -13.2719    0.0000 C   0  0  2  0  0  0
   15.3020  -13.2546    0.0000 C   0  0
   15.9978  -12.8512    0.0000 C   0  0
   17.4040  -13.6815    0.0000 C   0  0
   13.8862  -14.8669    0.0000 C   0  0  2  0  0  0
   14.5992  -13.6539    0.0000 C   0  0
   14.5855  -16.0897    0.0000 C   0  0
   16.7151  -12.4622    0.0000 C   0  0  1  0  0  0
   13.8828  -15.6835    0.0000 C   0  0  2  0  0  0
   13.1835  -14.4600    0.0000 C   0  0
   13.8793  -14.0539    0.0000 C   0  0
   14.5820  -16.8992    0.0000 O   0  0
   17.4178  -12.0553    0.0000 C   0  0  1  0  0  0
   16.0047  -12.0518    0.0000 C   0  0
   16.7082  -11.6491    0.0000 O   0  0
   13.1835  -16.0862    0.0000 C   0  0
   12.4807  -14.8669    0.0000 C   0  0  1  0  0  0
   18.1171  -12.4656    0.0000 C   0  0
   17.4109  -11.2457    0.0000 O   0  0
   12.4807  -15.6835    0.0000 C   0  0  2  0  0  0
   11.7780  -14.4600    0.0000 O   0  0
   18.8164  -12.0656    0.0000 C   0  0  1  0  0  0
   11.7780  -16.0862    0.0000 O   0  0
   19.5949  -12.2725    0.0000 C   0  0  1  0  0  0
   18.7716  -11.2595    0.0000 C   0  0  2  0  0  0
   20.0357  -11.5974    0.0000 C   0  0
   19.5260  -10.9740    0.0000 O   0  0
   20.8529  -11.5940    0.0000 O   0  0
   19.8904  -13.0386    0.0000 C   0  0
   18.0836  -10.8147    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  1
 14 19  2  0
 15 20  1  0
 15 21  1  6
 15 22  1  1
 16 23  1  6
 17 24  1  0
 20 25  1  0
 20 26  1  6
 23 27  1  0
 24 28  1  1
 29 25  1  6
 27 30  1  1
 29 31  1  0
 29 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
  8 11  1  1
  9 13  1  0
 14 16  1  0
 24 27  1  0
 33 34  1  0
 31 36  1  1
  1  2  1  0
 32 37  1  1
M  END
> <Source_Id>
C08816

> <Synonyms>
Cyasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyasterone

> <Canonical_Smiles>
C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
5829

> <Molecular_Formula>
C29H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.30362

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.6103   -1.1035    0.0000 C   0  0  1  0  0  0
    0.0897   -0.7034    0.0000 C   0  0  1  0  0  0
   -1.3103   -0.6966    0.0000 C   0  0  1  0  0  0
   -0.6103   -1.9138    0.0000 C   0  0
    0.1000    0.1069    0.0000 C   0  0  1  0  0  0
    1.4897   -0.7172    0.0000 C   0  0
   -2.0138   -1.0966    0.0000 C   0  0  2  0  0  0
   -1.3035    0.1138    0.0000 C   0  0
   -1.3172   -2.3207    0.0000 C   0  0
    0.8069    0.5000    0.0000 C   0  0  2  0  0  0
   -0.5966    0.5172    0.0000 C   0  0
    0.0931    0.9207    0.0000 C   0  0
    1.5000    0.0897    0.0000 C   0  0
   -2.0172   -1.9103    0.0000 C   0  0
   -2.7172   -0.6931    0.0000 C   0  0
   -2.0207   -0.2828    0.0000 C   0  0
    0.8034    1.3103    0.0000 C   0  0  1  0  0  0
   -2.7172   -2.3172    0.0000 C   0  0
   -3.4207   -1.0966    0.0000 C   0  0
    1.5000    1.7207    0.0000 C   0  0
    0.0931    1.7207    0.0000 C   0  0
   -3.4207   -1.9103    0.0000 C   0  0  2  0  0  0
    2.2034    1.3172    0.0000 C   0  0
   -4.1241   -2.3172    0.0000 O   0  0
    2.9035    1.7241    0.0000 C   0  0
    3.6034    1.3207    0.0000 C   0  0
    2.9035    2.5379    0.0000 C   0  0
    3.6034    0.5103    0.0000 C   0  0
    4.3069    1.7310    0.0000 C   0  0
    2.2034    2.9379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C08817

> <Synonyms>
Fucosterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fucosterol

> <Canonical_Smiles>
C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)\C(C)C

> <MMDid>
5830

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
    0.1828   -0.5621    0.0000 C   0  0  1  0  0  0
   -0.5172   -0.9621    0.0000 C   0  0
    0.1931    0.2483    0.0000 C   0  0  1  0  0  0
    1.5828   -0.5793    0.0000 C   0  0
    0.1759   -1.3690    0.0000 O   0  0
   -1.2172   -0.5517    0.0000 C   0  0  1  0  0  0
   -0.5172   -1.7724    0.0000 C   0  0
    0.9000    0.6448    0.0000 C   0  0  2  0  0  0
   -0.5034    0.6586    0.0000 C   0  0
    0.1897    1.0586    0.0000 C   0  0
    1.5931    0.2310    0.0000 C   0  0
   -1.9207   -0.9517    0.0000 C   0  0  2  0  0  0
   -1.2103    0.2586    0.0000 C   0  0
   -1.2241   -2.1759    0.0000 C   0  0
    0.8966    1.4552    0.0000 C   0  0  1  0  0  0
   -1.9241   -1.7655    0.0000 C   0  0  2  0  0  0
   -2.6241   -0.5483    0.0000 C   0  0
   -1.9276   -0.1414    0.0000 C   0  0
   -1.2276   -2.9897    0.0000 O   0  0
    1.5931    1.8586    0.0000 C   0  0  1  0  0  0
    0.1897    1.8586    0.0000 C   0  0
    0.8931    2.2690    0.0000 O   0  0
   -2.6241   -2.1724    0.0000 C   0  0
   -3.3276   -0.9517    0.0000 C   0  0  1  0  0  0
    2.2966    1.4586    0.0000 C   0  0
    1.5897    2.6724    0.0000 O   0  0
   -3.3276   -1.7655    0.0000 C   0  0  2  0  0  0
   -4.0310   -0.5483    0.0000 O   0  0
    2.9966    1.8621    0.0000 C   0  0
   -4.0310   -2.1759    0.0000 O   0  0
    3.6966    1.4621    0.0000 C   0  0  2  0  0  0
    4.4000    1.8690    0.0000 C   0  0
    3.6966    0.6517    0.0000 C   0  0
    5.1000    1.4621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  1
 14 19  2  0
 15 20  1  0
 15 21  1  6
 15 22  1  1
 16 23  1  6
 17 24  1  0
 20 25  1  0
 20 26  1  6
 23 27  1  0
 24 28  1  1
 25 29  1  0
 27 30  1  1
 29 31  1  0
 31 32  1  0
 31 33  1  6
 32 34  1  0
  8 11  1  1
  9 13  1  0
 14 16  1  0
 24 27  1  0
M  END
> <Source_Id>
C08819

> <Synonyms>
Inokosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inokosterone

> <Canonical_Smiles>
C[C@@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5831

> <Molecular_Formula>
C27H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.308705

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.1655   -0.5966    0.0000 C   0  0  1  0  0  0
   -0.5310   -0.9966    0.0000 C   0  0
    0.1759    0.2069    0.0000 C   0  0  1  0  0  0
    1.5621   -0.6138    0.0000 C   0  0
   -1.2379   -0.5897    0.0000 C   0  0
   -0.5310   -1.8069    0.0000 C   0  0
    0.8793    0.6000    0.0000 C   0  0  2  0  0  0
   -0.5172    0.6172    0.0000 C   0  0
    0.1690    1.0138    0.0000 C   0  0
    1.5724    0.1897    0.0000 C   0  0
   -1.9276   -0.9897    0.0000 C   0  0  2  0  0  0
   -1.2207    0.2172    0.0000 C   0  0
   -1.2345   -2.2069    0.0000 C   0  0
    0.8724    1.4069    0.0000 C   0  0  1  0  0  0
   -1.9310   -1.8000    0.0000 C   0  0
   -2.6276   -0.5862    0.0000 C   0  0
   -1.9345   -0.1793    0.0000 C   0  0
    1.5690    1.8103    0.0000 C   0  0
    0.1690    1.8069    0.0000 C   0  0
   -2.6276   -2.2069    0.0000 C   0  0
   -3.3310   -0.9897    0.0000 C   0  0
    2.2655    1.4103    0.0000 C   0  0
   -3.3310   -1.8000    0.0000 C   0  0  2  0  0  0
    2.9655    1.8138    0.0000 C   0  0  1  0  0  0
   -4.0276   -2.2069    0.0000 O   0  0
    3.6621    1.4138    0.0000 C   0  0
    2.9621    2.6241    0.0000 C   0  0
    4.3621    1.8207    0.0000 C   0  0
    3.6621    0.6069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  1  6
 26 28  1  0
 26 29  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
M  END
> <Source_Id>
C08823

> <Synonyms>
Lichesterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lichesterol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3

> <MMDid>
5832

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   17.6733  -14.5871    0.0000 C   0  0  1  0  0  0
   16.9733  -14.9940    0.0000 C   0  0
   17.6836  -13.7802    0.0000 C   0  0  1  0  0  0
   19.0733  -14.6078    0.0000 C   0  0
   16.2733  -14.5802    0.0000 C   0  0  1  0  0  0
   16.9733  -15.8043    0.0000 C   0  0
   18.3905  -13.3871    0.0000 C   0  0  2  0  0  0
   16.9871  -13.3733    0.0000 C   0  0
   17.6767  -12.9698    0.0000 C   0  0
   19.0836  -13.7974    0.0000 C   0  0
   15.5698  -14.9836    0.0000 C   0  0  2  0  0  0
   16.2802  -13.7698    0.0000 C   0  0
   16.2664  -16.2078    0.0000 C   0  0
   18.3871  -12.5767    0.0000 C   0  0  1  0  0  0
   15.5664  -15.7974    0.0000 C   0  0  1  0  0  0
   14.8664  -14.5767    0.0000 C   0  0
   15.5629  -14.1733    0.0000 C   0  0
   19.0836  -12.1698    0.0000 C   0  0
   17.6767  -12.1698    0.0000 C   0  0
   14.8664  -16.2043    0.0000 C   0  0  1  0  0  0
   14.1629  -14.9836    0.0000 C   0  0
   19.7871  -12.5733    0.0000 C   0  0
   14.1629  -15.7974    0.0000 C   0  0  2  0  0  0
   14.8560  -17.0181    0.0000 C   0  0
   20.4871  -12.1629    0.0000 C   0  0
   13.4595  -16.2078    0.0000 O   0  0
   21.1871  -12.5698    0.0000 C   0  0
   21.1871  -13.3767    0.0000 C   0  0
   21.8905  -12.1595    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 20 24  1  6
 22 25  1  0
 23 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  1
  8 12  1  0
 15 13  1  1
 21 23  1  0
M  END
> <Source_Id>
C08825
LMST01010094

> <Synonyms>
Lophenol
 4-Methylcholest-7-en-3-ol
 4alpha-Methyl-5alpha-cholest-7-en-3beta-ol
LMST01010094

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lophenol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5833

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
   -0.6172   -1.0379    0.0000 C   0  0
    0.0828   -0.6379    0.0000 C   0  0  1  0  0  0
   -1.3172   -0.6276    0.0000 C   0  0  1  0  0  0
   -0.6172   -1.8483    0.0000 C   0  0
    0.0931    0.1690    0.0000 C   0  0  1  0  0  0
    1.4828   -0.6552    0.0000 C   0  0
    0.0759   -1.4448    0.0000 O   0  0
   -2.0241   -1.0310    0.0000 C   0  0  2  0  0  0
   -1.3103    0.1828    0.0000 C   0  0
   -1.3241   -2.2517    0.0000 C   0  0
    0.8000    0.5690    0.0000 C   0  0  2  0  0  0
   -0.6034    0.5828    0.0000 C   0  0
    0.0862    0.9828    0.0000 C   0  0
    1.4931    0.1517    0.0000 C   0  0
   -2.0276   -1.8414    0.0000 C   0  0  2  0  0  0
   -2.7207   -0.6241    0.0000 C   0  0
   -2.0310   -0.2172    0.0000 C   0  0
   -1.3345   -3.0621    0.0000 O   0  0
    0.8034    1.3793    0.0000 C   0  0  1  0  0  0
   -2.7207   -2.2517    0.0000 C   0  0
   -3.4310   -1.0310    0.0000 C   0  0  1  0  0  0
    1.5035    1.7793    0.0000 C   0  0  1  0  0  0
    0.0966    1.7828    0.0000 C   0  0
    0.8000    2.1931    0.0000 O   0  0
   -3.4310   -1.8414    0.0000 C   0  0  2  0  0  0
   -4.1310   -0.6241    0.0000 O   0  0
    2.2069    1.3759    0.0000 C   0  0
    1.5000    2.5931    0.0000 O   0  0
   -4.1310   -2.2517    0.0000 O   0  0
    2.9069    1.7759    0.0000 C   0  0  2  0  0  0
    3.6069    1.3690    0.0000 C   0  0
    2.9035    2.5931    0.0000 C   0  0
    4.3103    1.7690    0.0000 C   0  0
    4.0103    0.6655    0.0000 C   0  0
    5.0103    1.3655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  0
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 19 24  1  1
 20 25  1  0
 21 26  1  1
 22 27  1  0
 22 28  1  6
 25 29  1  1
 27 30  1  0
 30 31  1  0
 30 32  1  1
 31 33  1  0
 31 34  1  0
 33 35  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  1
 21 25  1  0
M  END
> <Source_Id>
C08829

> <Synonyms>
Makisterone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Makisterone B

> <Canonical_Smiles>
C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)CO

> <MMDid>
5834

> <Molecular_Formula>
C28H46O7

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.324355

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
   -1.0793   -0.3724    0.0000 C   0  0  2  0  0  0
   -1.7862   -0.7724    0.0000 C   0  0  2  0  0  0
   -0.3759   -0.7793    0.0000 C   0  0  2  0  0  0
   -1.7931    0.0448    0.0000 C   0  0
   -1.0724    0.4448    0.0000 C   0  0
   -1.7897   -1.5862    0.0000 C   0  0  2  0  0  0
   -2.4897   -0.3690    0.0000 C   0  0
    0.3276   -0.3793    0.0000 C   0  0  1  0  0  0
   -0.3759   -1.5931    0.0000 C   0  0
   -0.3621    0.8483    0.0000 C   0  0
   -2.4897   -2.0000    0.0000 C   0  0
   -1.0862   -2.0035    0.0000 C   0  0
   -3.1966   -0.7724    0.0000 C   0  0
    0.3379    0.4310    0.0000 C   0  0  2  0  0  0
    1.7379   -0.3966    0.0000 C   0  0
    0.3207   -1.2069    0.0000 C   0  0
   -3.1966   -1.5862    0.0000 C   0  0  2  0  0  0
   -2.8241   -2.6586    0.0000 C   0  0
   -2.2138   -2.7000    0.0000 C   0  0
    1.0517    0.8345    0.0000 C   0  0  2  0  0  0
    0.3345    1.2483    0.0000 C   0  0
    1.7483    0.4138    0.0000 C   0  0
   -3.9069   -2.0000    0.0000 O   0  0
    1.0483    1.6517    0.0000 C   0  0  1  0  0  0
    1.7483    2.0552    0.0000 C   0  0
    0.3345    2.0517    0.0000 C   0  0
    2.4552    1.6552    0.0000 C   0  0
    3.1552    2.0586    0.0000 C   0  0
    3.8586    1.6586    0.0000 C   0  0
    3.1552    2.8759    0.0000 C   0  0
    3.8586    0.8483    0.0000 C   0  0
    4.5690    2.0655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  6
 11 17  1  0
 11 18  1  0
 11 19  1  0
 14 20  1  0
 14 21  1  1
 15 22  1  0
 17 23  1  1
 20 24  1  0
 24 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 29 32  1  0
  2  4  1  1
  9 12  1  0
 10 14  1  0
 13 17  1  0
 20 22  1  1
M  END
> <Source_Id>
C08830

> <Synonyms>
24-Methylenecycloartanol
 9,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-Methylenecycloartanol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
5835

> <Molecular_Formula>
C31H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.401815

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
    0.9069    0.5345    0.0000 C   0  0  1  0  0  0
    0.8931   -0.2517    0.0000 C   0  0  2  0  0  0
    0.2276    0.9310    0.0000 C   0  0  1  0  0  0
    1.5793    0.9276    0.0000 C   0  0  2  0  0  0
    0.2138   -0.6345    0.0000 C   0  0
    2.0207    0.2069    0.0000 C   0  0
    1.2793   -0.9241    0.0000 O   0  0
   -0.4586    0.5483    0.0000 C   0  0
    0.2276    1.7207    0.0000 C   0  0
    1.5793    1.7138    0.0000 C   0  0  1  0  0  0
    2.3586    0.9310    0.0000 O   0  0
   -0.4655   -0.2414    0.0000 C   0  0  2  0  0  0
    0.2138   -1.4172    0.0000 C   0  0
    2.0207    1.7621    0.0000 C   0  0
    2.5724   -0.3517    0.0000 O   0  0
   -1.2483    0.5483    0.0000 C   0  0
   -0.8586    1.2310    0.0000 C   0  0
    1.5759    2.5069    0.0000 O   0  0
   -1.1483   -0.6276    0.0000 C   0  0
   -0.4724   -1.8103    0.0000 O   0  0
   -1.1552   -1.4103    0.0000 C   0  0
   -1.8276   -0.2379    0.0000 C   0  0
   -1.8276   -1.8069    0.0000 C   0  0
   -2.5069   -0.6276    0.0000 C   0  0
   -2.5069   -1.4103    0.0000 C   0  0
   -3.1862   -1.8069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  6
 12  5  1  1
  5 13  2  0
  6 14  1  0
  6 15  2  0
  8 16  1  0
  8 17  1  0
 10 18  1  6
 12 19  1  0
 13 20  1  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
  8 12  1  0
  9 10  1  0
 10 14  1  1
 20 21  1  0
 24 25  1  0
M  END
> <Source_Id>
C08831

> <Synonyms>
Miroestrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miroestrol

> <Canonical_Smiles>
CC1(C)[C@H]2C[C@@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C4=COc5cc(O)ccc5[C@@H]14

> <MMDid>
5836

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   -1.1897   -0.5828    0.0000 C   0  0
   -0.4897   -0.9897    0.0000 C   0  0
   -1.8931   -0.9828    0.0000 C   0  0  2  0  0  0
   -1.1828    0.2276    0.0000 C   0  0
    0.2103   -0.5897    0.0000 C   0  0
   -0.4897   -1.8000    0.0000 C   0  0
   -1.9000   -1.7966    0.0000 C   0  0  2  0  0  0
   -2.6000   -0.5793    0.0000 C   0  0
   -1.9035   -0.1690    0.0000 C   0  0
   -0.4759    0.6310    0.0000 C   0  0
    0.2207    0.2172    0.0000 C   0  0  2  0  0  0
    1.6103   -0.6069    0.0000 C   0  0
   -1.1966   -2.2069    0.0000 C   0  0
   -2.6000   -2.2034    0.0000 C   0  0
   -3.3034   -0.9828    0.0000 C   0  0  1  0  0  0
    0.9276    0.6138    0.0000 C   0  0  2  0  0  0
    0.2138    1.0310    0.0000 C   0  0
    1.6207    0.2000    0.0000 C   0  0
   -1.2000   -3.0172    0.0000 O   0  0
   -3.3034   -1.7966    0.0000 C   0  0  2  0  0  0
   -4.0034   -0.5793    0.0000 O   0  0
    0.9241    1.4276    0.0000 C   0  0  1  0  0  0
   -4.0034   -2.2034    0.0000 O   0  0
    1.6172    1.8310    0.0000 C   0  0  1  0  0  0
    0.2138    1.8310    0.0000 C   0  0
    0.9172    2.2379    0.0000 O   0  0
    2.3241    1.4310    0.0000 C   0  0
    1.6138    2.6414    0.0000 O   0  0
    3.0241    1.8345    0.0000 C   0  0
    3.7241    1.4345    0.0000 C   0  0
    3.7241    0.6276    0.0000 C   0  0
    4.4276    1.8414    0.0000 C   0  0
    4.4276    1.0276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  6
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  1
 16 22  1  0
 20 23  1  1
 22 24  1  0
 22 25  1  6
 22 26  1  1
 24 27  1  0
 24 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  7 13  1  0
 10 11  1  0
 15 20  1  0
 16 18  1  1
M  END
> <Source_Id>
C08832

> <Synonyms>
Podecdysone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Podecdysone B

> <Canonical_Smiles>
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]4(C)C[C@H](O)[C@H](O)C[C@H]4C(=O)C3

> <MMDid>
5837

> <Molecular_Formula>
C27H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.29814

$$$$

  SciTegic01210910582D

 29 33  0  0  0  0            999 V2000
   -1.1379   -0.4517    0.0000 C   0  0  2  0  0  0
   -1.8414   -0.8552    0.0000 C   0  0  2  0  0  0
   -0.4379   -0.8621    0.0000 C   0  0  2  0  0  0
   -1.8483   -0.0414    0.0000 C   0  0
   -1.1310    0.3586    0.0000 C   0  0
   -1.8448   -1.6655    0.0000 C   0  0  1  0  0  0
   -2.5448   -0.4517    0.0000 C   0  0
    0.2621   -0.4621    0.0000 C   0  0  1  0  0  0
   -0.4379   -1.6724    0.0000 C   0  0
   -0.4241    0.7586    0.0000 C   0  0
   -1.1448   -2.0793    0.0000 C   0  0
   -2.5448   -2.0759    0.0000 C   0  0
   -3.2483   -0.8552    0.0000 C   0  0
    0.2724    0.3448    0.0000 C   0  0  2  0  0  0
    1.6621   -0.4793    0.0000 C   0  0
    0.2552   -1.2724    0.0000 C   0  0
   -3.2483   -1.6655    0.0000 C   0  0  2  0  0  0
    0.9793    0.7414    0.0000 C   0  0  2  0  0  0
    0.2690    1.1586    0.0000 C   0  0
    1.6724    0.3276    0.0000 C   0  0
   -3.9517   -2.0759    0.0000 O   0  0
    0.9759    1.5552    0.0000 C   0  0  1  0  0  0
    1.6724    1.9586    0.0000 C   0  0
    0.2690    1.9552    0.0000 C   0  0
    2.3759    1.5586    0.0000 C   0  0
    3.0759    1.9621    0.0000 C   0  0
    3.7759    1.5621    0.0000 C   0  0
    3.7759    0.7552    0.0000 C   0  0
    4.4828    1.9690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  5 10  1  0
  6 11  1  1
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 17 21  1  1
 18 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  2  4  1  1
  9 11  1  0
 10 14  1  0
 13 17  1  0
 18 20  1  1
M  END
> <Source_Id>
C08833

> <Synonyms>
Pollinastanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pollinastanol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
5838

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
    5.0594  -12.5016    0.0000 C   0  0  1  0  0  0
    4.3594  -12.9016    0.0000 C   0  0
    5.0697  -11.6947    0.0000 C   0  0  1  0  0  0
    6.4594  -12.5189    0.0000 C   0  0
    5.0525  -13.3120    0.0000 O   0  0
    3.6594  -12.4947    0.0000 C   0  0  1  0  0  0
    4.3594  -13.7120    0.0000 C   0  0
    5.7766  -11.2982    0.0000 C   0  0  2  0  0  0
    4.3732  -11.2809    0.0000 C   0  0
    5.0628  -10.8809    0.0000 C   0  0
    6.4697  -11.7120    0.0000 C   0  0
    2.9559  -12.8947    0.0000 C   0  0  2  0  0  0
    3.6663  -11.6844    0.0000 C   0  0
    3.6525  -14.1189    0.0000 C   0  0
    5.7801  -10.4844    0.0000 C   0  0  1  0  0  0
    2.9525  -13.7085    0.0000 C   0  0  2  0  0  0
    2.2559  -12.4913    0.0000 C   0  0
    2.9456  -12.0809    0.0000 C   0  0
    3.6421  -14.9292    0.0000 O   0  0
    6.4801  -10.0844    0.0000 C   0  0  1  0  0  0
    5.0732  -10.0809    0.0000 C   0  0
    5.7766   -9.6740    0.0000 O   0  0
    2.2559  -14.1154    0.0000 C   0  0
    2.9421  -14.5154    0.0000 O   0  0
    1.5456  -12.8947    0.0000 C   0  0  1  0  0  0
    7.1835  -10.4913    0.0000 C   0  0
    6.4766   -9.2740    0.0000 O   0  0
    1.5456  -13.7085    0.0000 C   0  0  2  0  0  0
    0.8456  -12.4913    0.0000 O   0  0
    7.8835  -10.0913    0.0000 C   0  0
    0.8456  -14.1154    0.0000 O   0  0
    8.5835  -10.4947    0.0000 C   0  0
    9.2904  -10.0913    0.0000 C   0  0
    9.2870  -10.9016    0.0000 O   0  0
    8.5835  -11.3016    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  1
 14 19  2  0
 15 20  1  0
 15 21  1  6
 15 22  1  1
 16 23  1  0
 16 24  1  1
 17 25  1  0
 20 26  1  0
 20 27  1  6
 23 28  1  0
 25 29  1  1
 26 30  1  0
 28 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  8 11  1  1
  9 13  1  0
 14 16  1  0
 25 28  1  0
M  END
> <Source_Id>
C08834

> <Synonyms>
Polypodine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polypodine B

> <Canonical_Smiles>
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5839

> <Molecular_Formula>
C27H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.30362

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   -0.3655   -0.9138    0.0000 C   0  0
    0.3345   -0.5138    0.0000 C   0  0  1  0  0  0
   -1.0655   -0.5069    0.0000 C   0  0  1  0  0  0
   -0.3655   -1.7241    0.0000 C   0  0
    0.3448    0.2931    0.0000 C   0  0  1  0  0  0
    1.7345   -0.5310    0.0000 C   0  0
    0.3276   -1.3241    0.0000 O   0  0
   -1.7690   -0.9069    0.0000 C   0  0  2  0  0  0
   -1.0586    0.3034    0.0000 C   0  0
   -1.0724   -2.1310    0.0000 C   0  0
    1.0517    0.6897    0.0000 C   0  0  2  0  0  0
   -0.3517    0.7069    0.0000 C   0  0
    0.3379    1.1069    0.0000 C   0  0
    1.7448    0.2759    0.0000 C   0  0
   -1.7724   -1.7207    0.0000 C   0  0  2  0  0  0
   -2.4690   -0.5034    0.0000 C   0  0
   -1.7793   -0.0931    0.0000 C   0  0
   -1.0759   -2.9414    0.0000 O   0  0
    1.0552    1.5035    0.0000 C   0  0  1  0  0  0
   -2.4690   -2.1276    0.0000 C   0  0
   -3.1793   -0.9069    0.0000 C   0  0  1  0  0  0
    1.7552    1.9035    0.0000 C   0  0  1  0  0  0
    0.3517    1.9103    0.0000 C   0  0
    1.0517    2.3138    0.0000 O   0  0
   -3.1793   -1.7207    0.0000 C   0  0  2  0  0  0
   -3.8793   -0.5034    0.0000 O   0  0
    2.4586    1.4966    0.0000 C   0  0
    1.7517    2.7138    0.0000 O   0  0
   -3.8793   -2.1276    0.0000 O   0  0
    3.1586    1.8966    0.0000 C   0  0
    3.8586    1.4931    0.0000 C   0  0
    3.8586    0.6862    0.0000 C   0  0
    4.5655    1.8966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  0
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 19 24  1  1
 20 25  1  0
 21 26  1  1
 22 27  1  0
 22 28  1  6
 25 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  1
 21 25  1  0
M  END
> <Source_Id>
C08835

> <Synonyms>
Ponasterone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ponasterone A

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5840

> <Molecular_Formula>
C27H44O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.31379

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.6103   -1.0931    0.0000 C   0  0  1  0  0  0
    0.0862   -0.6966    0.0000 C   0  0  1  0  0  0
   -1.3069   -0.6897    0.0000 C   0  0  1  0  0  0
   -0.6103   -1.9000    0.0000 C   0  0
    0.0966    0.1069    0.0000 C   0  0  1  0  0  0
    1.4759   -0.7103    0.0000 C   0  0
   -2.0069   -1.0862    0.0000 C   0  0  2  0  0  0
   -1.3000    0.1138    0.0000 C   0  0
   -1.3138   -2.3069    0.0000 C   0  0
    0.7966    0.5000    0.0000 C   0  0  2  0  0  0
   -0.5966    0.5172    0.0000 C   0  0
    0.0931    0.9172    0.0000 C   0  0
    1.4862    0.0897    0.0000 C   0  0
   -2.0103   -1.8966    0.0000 C   0  0
   -2.7069   -0.6862    0.0000 C   0  0
   -2.0138   -0.2759    0.0000 C   0  0
    0.8000    1.3069    0.0000 C   0  0  1  0  0  0
   -2.7069   -2.3034    0.0000 C   0  0
   -3.4103   -1.0862    0.0000 C   0  0
    1.4966    1.7103    0.0000 C   0  0
    0.1034    1.7172    0.0000 C   0  0
   -3.4103   -1.8966    0.0000 C   0  0  2  0  0  0
    2.2000    1.3035    0.0000 C   0  0
   -4.1069   -2.3034    0.0000 O   0  0
    2.9000    1.7035    0.0000 C   0  0  1  0  0  0
    3.5966    1.3000    0.0000 C   0  0
    2.9000    2.5138    0.0000 C   0  0
    3.5966    0.4966    0.0000 C   0  0
    4.3000    1.7035    0.0000 C   0  0
    2.1862    2.9241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  2  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  6
 26 28  1  0
 26 29  1  0
 27 30  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C08836
LMST01040130

> <Synonyms>
Poriferasterol
LMST01040130

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Poriferasterol

> <Canonical_Smiles>
CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
5841

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    0.4276   -0.4310    0.0000 C   0  0
    1.1241   -0.0310    0.0000 C   0  0  1  0  0  0
   -0.2690   -0.0241    0.0000 C   0  0  1  0  0  0
    0.4276   -1.2379    0.0000 C   0  0
    1.1345    0.7724    0.0000 C   0  0  1  0  0  0
    2.5207   -0.0483    0.0000 C   0  0
    1.1172   -0.8379    0.0000 O   0  0
   -0.9690   -0.4241    0.0000 C   0  0  2  0  0  0
   -0.2621    0.7828    0.0000 C   0  0
   -0.2759   -1.6448    0.0000 C   0  0
    1.8379    1.1655    0.0000 C   0  0  2  0  0  0
    0.4414    1.1793    0.0000 C   0  0
    1.1310    1.5793    0.0000 C   0  0
    2.5310    0.7552    0.0000 C   0  0
   -0.9724   -1.2345    0.0000 C   0  0  2  0  0  0
   -1.6655   -0.0207    0.0000 C   0  0
   -0.9759    0.3828    0.0000 C   0  0
   -0.2793   -2.4517    0.0000 O   0  0
    1.8379    1.9759    0.0000 C   0  0
   -1.6655   -1.6414    0.0000 C   0  0
   -2.3690   -0.4241    0.0000 C   0  0  1  0  0  0
    1.1379    2.3793    0.0000 C   0  0
    2.5379    2.3759    0.0000 O   0  0
   -2.3690   -1.2345    0.0000 C   0  0  2  0  0  0
   -3.0690   -0.0207    0.0000 O   0  0
   -3.0690   -1.6414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  1
 24 26  1  1
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C08837

> <Synonyms>
Poststerone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Poststerone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5842

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   -0.4552   -0.9966    0.0000 C   0  0
    0.2448   -0.5966    0.0000 C   0  0  1  0  0  0
   -1.1552   -0.5862    0.0000 C   0  0  1  0  0  0
   -0.4552   -1.8069    0.0000 C   0  0
    0.2552    0.2103    0.0000 C   0  0  1  0  0  0
    1.6448   -0.6138    0.0000 C   0  0
    0.2379   -1.4069    0.0000 O   0  0
   -1.8586   -0.9897    0.0000 C   0  0  2  0  0  0
   -1.1483    0.2241    0.0000 C   0  0
   -1.1621   -2.2138    0.0000 C   0  0
    0.9621    0.6069    0.0000 C   0  0  2  0  0  0
   -0.4414    0.6241    0.0000 C   0  0
    0.2483    1.0241    0.0000 C   0  0
    1.6552    0.1931    0.0000 C   0  0
   -1.8621   -1.8000    0.0000 C   0  0  2  0  0  0
   -2.5621   -0.5862    0.0000 C   0  0
   -1.8655   -0.1759    0.0000 C   0  0
   -1.1655   -3.0241    0.0000 O   0  0
    0.9586    1.4207    0.0000 C   0  0  1  0  0  0
   -2.5621   -2.2103    0.0000 C   0  0
   -3.2655   -0.9897    0.0000 C   0  0  1  0  0  0
    1.6552    1.8241    0.0000 C   0  0  1  0  0  0
    0.2517    1.8207    0.0000 C   0  0
    0.9552    2.2310    0.0000 O   0  0
   -3.2655   -1.8000    0.0000 C   0  0  2  0  0  0
   -3.9690   -0.5828    0.0000 O   0  0
    2.3586    1.4241    0.0000 C   0  0
    1.6483    2.6379    0.0000 O   0  0
   -3.9690   -2.2103    0.0000 O   0  0
    3.0586    1.8276    0.0000 C   0  0  1  0  0  0
    3.7586    1.4276    0.0000 C   0  0
    3.0552    2.6414    0.0000 O   0  0
    3.7586    0.6207    0.0000 C   0  0
    4.4621    1.8345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  0
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 19 24  1  1
 20 25  1  0
 21 26  1  1
 22 27  1  0
 22 28  1  6
 25 29  1  1
 27 30  1  0
 30 31  1  0
 30 32  1  6
 31 33  1  0
 31 34  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  1
 21 25  1  0
M  END
> <Source_Id>
C08838

> <Synonyms>
Pterosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pterosterone

> <Canonical_Smiles>
CC(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
5843

> <Molecular_Formula>
C27H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.308705

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.6069   -1.1035    0.0000 C   0  0
    0.0931   -0.7034    0.0000 C   0  0  1  0  0  0
   -1.3103   -0.6966    0.0000 C   0  0  1  0  0  0
   -0.6069   -1.9138    0.0000 C   0  0
    0.1034    0.1069    0.0000 C   0  0  1  0  0  0
    1.4931   -0.7172    0.0000 C   0  0
   -2.0138   -1.0966    0.0000 C   0  0  2  0  0  0
   -1.3035    0.1138    0.0000 C   0  0
   -1.3172   -2.3207    0.0000 C   0  0
    0.8103    0.5000    0.0000 C   0  0  2  0  0  0
   -0.5931    0.5172    0.0000 C   0  0
    0.0966    0.9207    0.0000 C   0  0
    1.5035    0.0897    0.0000 C   0  0
   -2.0172   -1.9103    0.0000 C   0  0  1  0  0  0
   -2.7172   -0.6931    0.0000 C   0  0
   -2.0207   -0.2828    0.0000 C   0  0
    0.8034    1.3103    0.0000 C   0  0  1  0  0  0
   -2.7172   -2.3172    0.0000 C   0  0
   -3.4207   -1.0966    0.0000 C   0  0
    1.5000    1.7207    0.0000 C   0  0
    0.0966    1.7172    0.0000 C   0  0
   -3.4207   -1.9103    0.0000 C   0  0  2  0  0  0
    2.2034    1.3172    0.0000 C   0  0
   -4.1207   -2.3172    0.0000 O   0  0
    2.9035    1.7241    0.0000 C   0  0  2  0  0  0
    3.6034    1.3207    0.0000 C   0  0
    2.9000    2.5379    0.0000 C   0  0
    3.6034    0.5103    0.0000 C   0  0
    4.3103    1.7310    0.0000 C   0  0
    2.1828    2.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  1
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  1
 26 28  1  0
 26 29  1  0
 27 30  1  0
  8 11  1  0
  9 14  1  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C08839
LMST01040133

> <Synonyms>
Schottenol
LMST01040133

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Schottenol

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
5844

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.6069   -1.1035    0.0000 C   0  0
    0.0931   -0.7034    0.0000 C   0  0  1  0  0  0
   -1.3103   -0.6966    0.0000 C   0  0  1  0  0  0
   -0.6069   -1.9138    0.0000 C   0  0
    0.1034    0.1069    0.0000 C   0  0  1  0  0  0
    1.4931   -0.7172    0.0000 C   0  0
   -2.0138   -1.0966    0.0000 C   0  0  2  0  0  0
   -1.3035    0.1138    0.0000 C   0  0
   -1.3172   -2.3207    0.0000 C   0  0
    0.8103    0.5000    0.0000 C   0  0  2  0  0  0
   -0.5931    0.5172    0.0000 C   0  0
    0.0966    0.9207    0.0000 C   0  0
    1.5035    0.0897    0.0000 C   0  0
   -2.0172   -1.9103    0.0000 C   0  0  1  0  0  0
   -2.7172   -0.6931    0.0000 C   0  0
   -2.0207   -0.2828    0.0000 C   0  0
    0.8034    1.3103    0.0000 C   0  0  1  0  0  0
   -2.7172   -2.3172    0.0000 C   0  0
   -3.4207   -1.0966    0.0000 C   0  0
    1.5000    1.7207    0.0000 C   0  0
    0.0966    1.7172    0.0000 C   0  0
   -3.4207   -1.9103    0.0000 C   0  0  2  0  0  0
    2.2069    1.3138    0.0000 C   0  0
   -4.1207   -2.3172    0.0000 O   0  0
    2.9035    1.7241    0.0000 C   0  0  2  0  0  0
    3.6034    1.3207    0.0000 C   0  0
    2.9000    2.5379    0.0000 C   0  0
    3.6034    0.5103    0.0000 C   0  0
    4.3103    1.7310    0.0000 C   0  0
    2.1828    2.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  1
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  2  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  1
 26 28  1  0
 26 29  1  0
 27 30  1  0
  8 11  1  0
  9 14  1  0
 10 13  1  1
 19 22  1  0
M  END
> <Source_Id>
C08840
LMST01040126

> <Synonyms>
alpha-Spinasterol
 Spinasterol
LMST01040126

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Spinasterol

> <Canonical_Smiles>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
5845

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 34 39  0  0  0  0            999 V2000
   13.8349  -16.3272    0.0000 C   0  0  1  0  0  0
   13.8384  -15.5134    0.0000 C   0  0  1  0  0  0
   14.5349  -16.7375    0.0000 C   0  0  2  0  0  0
   13.8280  -17.1341    0.0000 O   0  0
   13.1349  -16.7341    0.0000 C   0  0  2  0  0  0
   14.5418  -15.1134    0.0000 C   0  0  2  0  0  0
   13.1349  -15.1099    0.0000 C   0  0
   13.8315  -14.6996    0.0000 C   0  0
   15.2418  -16.3306    0.0000 C   0  0
   12.4315  -16.3272    0.0000 C   0  0
   13.1280  -17.5478    0.0000 O   0  0
   15.2418  -15.5203    0.0000 C   0  0  1  0  0  0
   14.5487  -14.3030    0.0000 C   0  0
   12.4315  -15.5134    0.0000 C   0  0
   13.1384  -14.2961    0.0000 O   0  0
   15.9453  -15.1203    0.0000 C   0  0  1  0  0  0
   15.2522  -13.8996    0.0000 C   0  0
   15.9556  -14.3099    0.0000 C   0  0  2  0  0  0
   17.3453  -15.1341    0.0000 C   0  0
   16.6591  -13.9168    0.0000 C   0  0  2  0  0  0
   15.9487  -13.4961    0.0000 C   0  0
   17.3556  -14.3272    0.0000 C   0  0
   16.6522  -13.1065    0.0000 C   0  0  1  0  0  0
   17.3522  -12.6961    0.0000 C   0  0  1  0  0  0
   15.9487  -12.6996    0.0000 C   0  0
   18.0522  -13.0996    0.0000 C   0  0
   17.3522  -11.8892    0.0000 O   0  0
   18.7556  -12.6927    0.0000 C   0  0
   18.0487  -11.4823    0.0000 C   0  0
   18.7522  -11.8823    0.0000 C   0  0
   19.4556  -13.0961    0.0000 C   0  0
   18.0453  -10.6720    0.0000 O   0  0
   19.4487  -11.4754    0.0000 C   0  0
   20.1653  -11.8843    0.0000 O   0  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  1  1
  7 14  1  0
  7 15  2  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  1
 18 20  1  0
 18 21  1  1
 19 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  6
 24 26  1  6
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 30 33  1  0
  3  4  1  1
 12  9  1  6
 10 14  2  0
 17 18  1  0
 20 22  1  1
 29 30  1  0
  1  2  1  0
  1  3  1  0
 33 34  1  0
M  END
> <Source_Id>
C08841

> <Synonyms>
Withaferin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Withaferin A

> <Canonical_Smiles>
C[C@H]([C@H]1CC(=C(CO)C(=O)O1)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C

> <MMDid>
5846

> <Molecular_Formula>
C28H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.26684

$$$$

  SciTegic01210910582D

 34 39  0  0  0  0            999 V2000
    2.9551  -14.3176    0.0000 C   0  0  1  0  0  0
    2.9585  -13.5038    0.0000 C   0  0  1  0  0  0
    3.6551  -14.7279    0.0000 C   0  0  2  0  0  0
    2.9482  -15.1245    0.0000 O   0  0
    2.2551  -14.7245    0.0000 C   0  0  2  0  0  0
    3.6620  -13.1038    0.0000 C   0  0  2  0  0  0
    2.2551  -13.1003    0.0000 C   0  0
    2.9516  -12.6934    0.0000 C   0  0
    4.3585  -14.3245    0.0000 C   0  0
    1.5516  -14.3176    0.0000 C   0  0
    2.2482  -15.5383    0.0000 O   0  0
    4.3585  -13.5141    0.0000 C   0  0  1  0  0  0
    3.6689  -12.2934    0.0000 C   0  0
    1.5516  -13.5038    0.0000 C   0  0
    2.2551  -12.2900    0.0000 O   0  0
    5.0654  -13.1141    0.0000 C   0  0  1  0  0  0
    4.3723  -11.8934    0.0000 C   0  0
    5.0758  -12.3003    0.0000 C   0  0  2  0  0  0
    6.4654  -13.1279    0.0000 C   0  0
    5.7758  -11.9072    0.0000 C   0  0  2  0  0  0
    5.0689  -11.4900    0.0000 C   0  0
    6.4758  -12.3176    0.0000 C   0  0
    5.7723  -11.0969    0.0000 C   0  0  1  0  0  0
    6.4723  -10.6900    0.0000 C   0  0  1  0  0  0
    5.0689  -10.6900    0.0000 C   0  0
    5.7689  -10.2831    0.0000 O   0  0
    7.1723  -11.0934    0.0000 C   0  0
    6.4689   -9.8796    0.0000 O   0  0
    7.8758  -10.6831    0.0000 C   0  0
    7.1689   -9.4762    0.0000 C   0  0
    7.8723   -9.8762    0.0000 C   0  0
    8.5758  -11.0900    0.0000 C   0  0
    7.1654   -8.6624    0.0000 O   0  0
    8.5723   -9.4693    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  1  1
  7 14  1  0
  7 15  2  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  1
 18 20  1  0
 18 21  1  1
 19 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  1
 24 27  1  6
 24 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  2  0
 31 34  1  0
  3  4  1  1
 12  9  1  6
 10 14  2  0
 17 18  1  0
 20 22  1  1
 30 31  1  0
  1  2  1  0
M  END
> <Source_Id>
C08842
HMDB03218

> <Synonyms>
Withanolide D
Withanolide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Withanolide D

> <Canonical_Smiles>
CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C

> <MMDid>
5847

> <Molecular_Formula>
C28H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.26684

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
    2.3762  -13.7360    0.0000 C   0  0  1  0  0  0
    2.3636  -14.5527    0.0000 C   0  0  1  0  0  0
    1.6707  -13.3167    0.0000 O   0  0
    1.6531  -14.9509    0.0000 C   0  0  1  0  0  0
    3.0666  -14.9626    0.0000 O   0  0
    0.9584  -13.7177    0.0000 C   0  0  2  0  0  0
    0.9488  -14.5363    0.0000 C   0  0  2  0  0  0
    1.6435  -15.7694    0.0000 O   0  0
    0.2559  -13.3003    0.0000 C   0  0
    0.2395  -14.9391    0.0000 O   0  0
    5.2120  -12.1079    0.0000 C   0  0  2  0  0  0
    5.9223  -11.7010    0.0000 C   0  0  2  0  0  0
    5.2085  -12.9251    0.0000 C   0  0  2  0  0  0
    4.5085  -11.7010    0.0000 C   0  0
    5.2051  -11.2906    0.0000 C   0  0
    6.6223  -12.1148    0.0000 C   0  0  2  0  0  0
    5.9292  -10.8872    0.0000 C   0  0
    5.9154  -13.3355    0.0000 C   0  0
    4.5085  -13.3320    0.0000 C   0  0
    3.7982  -12.1079    0.0000 C   0  0
    4.4947  -10.8837    0.0000 O   0  0
    7.3292  -11.7113    0.0000 C   0  0  2  0  0  0
    6.6223  -12.9320    0.0000 C   0  0
    6.6361  -10.4872    0.0000 C   0  0
    3.7982  -12.9251    0.0000 C   0  0  2  0  0  0
    7.3395  -10.9010    0.0000 C   0  0  2  0  0  0
    8.7361  -11.7286    0.0000 C   0  0
    7.3189  -12.5251    0.0000 O   0  0
    3.0947  -13.3320    0.0000 O   0  0
    8.0499  -10.5010    0.0000 C   0  0  2  0  0  0
    7.3327  -10.0837    0.0000 C   0  0
    8.7464  -10.9182    0.0000 C   0  0  1  0  0  0
    8.0464   -9.6837    0.0000 C   0  0
    9.4499  -10.5044    0.0000 O   0  0
    7.7913   -8.9113    0.0000 C   0  0
    8.8602   -9.6837    0.0000 C   0  0
    8.4533   -8.4320    0.0000 O   0  0
    9.1085   -8.9113    0.0000 C   0  0
    9.8844   -8.6527    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  1
 13 18  1  6
 13 19  1  0
 14 20  1  0
 15 21  2  0
 16 22  1  0
 16 23  1  6
 17 24  1  0
 19 25  1  0
 22 26  1  0
 22 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  0
 26 31  1  1
 27 32  1  0
 30 33  1  1
 32 34  1  1
 33 35  1  0
 33 36  2  0
 35 37  1  0
 36 38  1  0
 38 39  2  0
 18 23  1  0
 20 25  1  0
 24 26  1  0
 30 32  1  0
 37 38  1  0
  1 29  1  1
M  END
> <Source_Id>
C08843

> <Synonyms>
Adonitoxin
 Adonitoxigenin 3-O-alpha-L-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adonitoxin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@@H](O)C[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5848

> <Molecular_Formula>
C29H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.2778

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.7828   -0.5276    0.0000 C   0  0
   -0.7793    0.3000    0.0000 C   0  0
    0.0000   -0.7862    0.0000 O   0  0
   -1.4931   -0.9379    0.0000 C   0  0
   -1.4931    0.7138    0.0000 C   0  0
    0.0069    0.5517    0.0000 C   0  0
    0.4897   -0.1172    0.0000 C   0  0
   -2.2103   -0.5241    0.0000 C   0  0
   -2.2103    0.3000    0.0000 C   0  0
   -1.4931    1.5379    0.0000 O   0  0
    1.3138   -0.1207    0.0000 C   0  0
   -2.9241   -0.9379    0.0000 O   0  0
   -2.2069    1.9517    0.0000 C   0  0
    1.7207   -0.8379    0.0000 C   0  0
    1.7276    0.5897    0.0000 C   0  0
   -3.6379   -0.5241    0.0000 C   0  0
    2.5448   -0.8414    0.0000 C   0  0
    2.5517    0.5862    0.0000 C   0  0
    2.9621   -0.1276    0.0000 C   0  0
    2.9552   -1.5586    0.0000 O   0  0
    2.9690    1.3000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  2  0
 15 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
  6  7  2  0
  8  9  1  0
 18 19  2  0
M  END
> <Source_Id>
C08844

> <Synonyms>
Moracin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Moracin A

> <Canonical_Smiles>
COc1cc(OC)c2cc(oc2c1)c3cc(O)cc(O)c3

> <MMDid>
5849

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 37 43  0  0  0  0            999 V2000
    2.7042  -14.7500    0.0000 C   0  0  1  0  0  0
    2.7251  -15.5649    0.0000 C   0  0
    1.9854  -14.3536    0.0000 O   0  0
    2.0270  -15.9912    0.0000 C   0  0  2  0  0  0
    1.2904  -14.7815    0.0000 C   0  0  1  0  0  0
    1.3097  -15.5994    0.0000 C   0  0  2  0  0  0
    2.0479  -16.8061    0.0000 O   0  0
    0.5746  -14.3943    0.0000 C   0  0
    0.6131  -16.0303    0.0000 O   0  0
    1.3466  -17.2385    0.0000 C   0  0
    7.6581  -12.7219    0.0000 C   0  0  2  0  0  0
    6.9546  -13.1253    0.0000 C   0  0  1  0  0  0
    7.6512  -13.5357    0.0000 O   0  0
    7.6684  -11.9115    0.0000 C   0  0  1  0  0  0
    9.0684  -12.7391    0.0000 C   0  0
    6.2546  -12.7150    0.0000 C   0  0  1  0  0  0
    6.9546  -13.9426    0.0000 C   0  0
    8.3788  -11.5115    0.0000 C   0  0  2  0  0  0
    6.9684  -11.4977    0.0000 C   0  0
    7.6615  -11.0943    0.0000 C   0  0
    9.0753  -11.9288    0.0000 C   0  0
    5.5408  -13.1184    0.0000 C   0  0  2  0  0  0
    6.2581  -11.8977    0.0000 C   0  0
    6.2443  -14.3460    0.0000 C   0  0
    8.3891  -10.6943    0.0000 C   0  0
    5.5374  -13.9357    0.0000 C   0  0  2  0  0  0
    4.8374  -12.7115    0.0000 C   0  0
    5.5339  -12.3012    0.0000 C   0  0
    9.2029  -10.6943    0.0000 C   0  0
    8.1339   -9.9219    0.0000 C   0  0
    4.8374  -14.3426    0.0000 C   0  0
    4.1305  -13.1184    0.0000 C   0  0
    9.4512   -9.9219    0.0000 C   0  0
    8.7960   -9.4426    0.0000 O   0  0
    4.1305  -13.9357    0.0000 C   0  0  2  0  0  0
   10.2270   -9.6667    0.0000 O   0  0
    3.4236  -14.3426    0.0000 O   0  0
  6  9  1  1
  7 10  1  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
 11 12  1  0
 11 13  1  1
 11 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 14 20  1  1
 15 21  1  0
 16 22  1  0
 16 23  1  1
 17 24  1  0
 18 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 25 29  2  0
 25 30  1  0
 26 31  1  6
 27 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 33 36  2  0
 35 37  1  1
 12 13  1  1
 18 21  1  0
 19 23  1  0
 24 26  1  0
 32 35  1  0
 33 34  1  0
  1 37  1  1
  5  8  1  1
M  END
> <Source_Id>
C08845

> <Synonyms>
Adynerin
 Adynerigenin 3-O-beta-D-diginoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adynerin

> <Canonical_Smiles>
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C7=CC(=O)OC7)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O

> <MMDid>
5850

> <Molecular_Formula>
C30H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.308705

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    1.2517    1.0069    0.0000 C   0  0
    0.4276    1.0103    0.0000 C   0  0
    1.6586    0.2897    0.0000 C   0  0
    1.6655    1.7207    0.0000 C   0  0
   -0.0621    0.3448    0.0000 O   0  0
   -0.0552    1.6828    0.0000 C   0  0
    2.4828    0.2862    0.0000 C   0  0
    1.2414   -0.4207    0.0000 C   0  0
    2.4897    1.7172    0.0000 C   0  0
   -0.8483    0.6034    0.0000 C   0  0
   -0.8448    1.4310    0.0000 C   0  0
    2.9000    1.0000    0.0000 C   0  0
    2.8931   -0.4276    0.0000 O   0  0
    0.4172   -0.4138    0.0000 C   0  0
    2.9035    2.4310    0.0000 O   0  0
   -1.5552    0.1931    0.0000 C   0  0
   -1.5552    1.8414    0.0000 C   0  0
    3.7172   -0.4310    0.0000 C   0  0
    0.0000   -1.1276    0.0000 C   0  0
   -2.2724    0.6034    0.0000 C   0  0
   -2.2724    1.4310    0.0000 C   0  0
   -0.8241   -1.1207    0.0000 C   0  0
    0.4069   -1.8448    0.0000 C   0  0
   -2.9862    0.1931    0.0000 O   0  0
   -1.2414   -1.8345    0.0000 C   0  0
   -2.0690   -1.8276    0.0000 C   0  0
   -2.4862   -2.5414    0.0000 C   0  0
   -3.3103   -2.5345    0.0000 C   0  0
   -2.0759   -3.2586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  2  0
 16 20  2  0
 17 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  9 12  2  0
 10 11  2  0
 20 21  1  0
M  END
> <Source_Id>
C08846

> <Synonyms>
Mulberrofuran A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mulberrofuran A

> <Canonical_Smiles>
COc1cc(O)cc(c1C\C=C(/C)\CCC=C(C)C)c2oc3cc(O)ccc3c2

> <MMDid>
5851

> <Molecular_Formula>
C25H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.19876

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    2.3583  -14.5500    0.0000 C   0  0  1  0  0  0
    2.3481  -15.3669    0.0000 C   0  0  1  0  0  0
    1.6581  -14.1286    0.0000 O   0  0
    1.6405  -15.7641    0.0000 C   0  0  1  0  0  0
    3.0535  -15.7794    0.0000 O   0  0
    0.9440  -14.5300    0.0000 C   0  0  1  0  0  0
    0.9368  -15.3486    0.0000 C   0  0  2  0  0  0
    1.6272  -16.5791    0.0000 O   0  0
    0.2421  -14.1115    0.0000 C   0  0
    0.2274  -15.7487    0.0000 O   0  0
    5.1934  -12.9193    0.0000 C   0  0  2  0  0  0
    5.9038  -12.5124    0.0000 C   0  0  2  0  0  0
    5.1900  -13.7365    0.0000 C   0  0  1  0  0  0
    4.4900  -12.5124    0.0000 C   0  0
    5.1865  -12.1020    0.0000 C   0  0
    6.6072  -12.9262    0.0000 C   0  0  2  0  0  0
    5.9107  -11.6986    0.0000 C   0  0
    4.4900  -14.1434    0.0000 C   0  0
    5.8969  -14.1469    0.0000 C   0  0
    5.1831  -14.5469    0.0000 O   0  0
    3.7831  -12.9193    0.0000 C   0  0
    4.4762  -11.6951    0.0000 O   0  0
    7.3107  -12.5227    0.0000 C   0  0  2  0  0  0
    6.6072  -13.7434    0.0000 C   0  0
    6.6210  -11.2986    0.0000 C   0  0  2  0  0  0
    3.7831  -13.7365    0.0000 C   0  0  2  0  0  0
    7.3210  -11.7124    0.0000 C   0  0  2  0  0  0
    8.7176  -12.5400    0.0000 C   0  0
    7.3038  -13.3365    0.0000 O   0  0
    6.6141  -10.4779    0.0000 O   0  0
    3.0762  -14.1434    0.0000 O   0  0
    8.0314  -11.3124    0.0000 C   0  0  2  0  0  0
    7.3141  -10.8951    0.0000 C   0  0
    8.7279  -11.7296    0.0000 C   0  0
    8.0417  -10.4986    0.0000 C   0  0
    8.8555  -10.4986    0.0000 C   0  0
    7.7865   -9.7262    0.0000 C   0  0
    9.1038   -9.7262    0.0000 C   0  0
    8.4486   -9.2469    0.0000 O   0  0
    9.8796   -9.4710    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  1
  7 10  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  6
 17 25  1  0
 18 26  1  0
 23 27  1  0
 23 28  1  0
 23 29  1  1
 25 30  1  1
 26 31  1  1
 27 32  1  0
 27 33  1  1
 28 34  1  0
 32 35  1  1
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 19 24  1  0
 21 26  1  0
 25 27  1  0
 32 34  1  0
 38 39  1  0
  6  7  1  0
  1 31  1  1
M  END
> <Source_Id>
C08847

> <Synonyms>
alpha-Antiarin
 Antiarigenin 3-O-beta-D-antiaroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Antiarin

> <Canonical_Smiles>
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5852

> <Molecular_Formula>
C29H42O11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.272715

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
    2.3625  -14.5458    0.0000 C   0  0  1  0  0  0
    2.3703  -15.3601    0.0000 C   0  0  1  0  0  0
    1.6509  -14.1438    0.0000 O   0  0
    1.6665  -15.7725    0.0000 C   0  0  1  0  0  0
    3.0802  -15.7651    0.0000 O   0  0
    0.9502  -14.5578    0.0000 C   0  0  2  0  0  0
    0.9580  -15.3722    0.0000 C   0  0  2  0  0  0
    1.6710  -16.5929    0.0000 O   0  0
    0.2374  -14.1511    0.0000 C   0  0
    0.2525  -15.7875    0.0000 O   0  0
    7.3219  -12.5186    0.0000 C   0  0  1  0  0  0
    7.3322  -11.7049    0.0000 C   0  0  1  0  0  0
    6.6115  -12.9221    0.0000 C   0  0  1  0  0  0
    8.7253  -12.5359    0.0000 C   0  0
    7.3115  -13.3324    0.0000 O   0  0
    8.0391  -11.3083    0.0000 C   0  0  2  0  0  0
    6.6253  -11.2945    0.0000 C   0  0  1  0  0  0
    7.3253  -10.8911    0.0000 C   0  0
    5.9115  -12.5083    0.0000 C   0  0  2  0  0  0
    6.6115  -13.7359    0.0000 C   0  0
    8.7357  -11.7221    0.0000 C   0  0
    8.0460  -10.4945    0.0000 C   0  0
    5.9184  -11.6945    0.0000 C   0  0
    6.6219  -10.4738    0.0000 O   0  0
    5.2046  -12.9152    0.0000 C   0  0  2  0  0  0
    5.9046  -14.1428    0.0000 C   0  0
    7.7977   -9.7221    0.0000 C   0  0
    8.8598  -10.4945    0.0000 C   0  0
    5.2012  -13.7324    0.0000 C   0  0  2  0  0  0
    4.5012  -12.5049    0.0000 C   0  0
    5.1943  -12.0980    0.0000 C   0  0
    8.4529   -9.2428    0.0000 O   0  0
    9.1081   -9.7221    0.0000 C   0  0
    4.5012  -14.1393    0.0000 C   0  0
    5.1908  -14.5428    0.0000 O   0  0
    3.7874  -12.9152    0.0000 C   0  0
    9.8839   -9.4635    0.0000 O   0  0
    3.7874  -13.7324    0.0000 C   0  0  2  0  0  0
    3.0805  -14.1393    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  6
 14 21  1  0
 16 22  1  1
 17 23  1  0
 17 24  1  1
 19 25  1  0
 20 26  1  0
 22 27  1  0
 22 28  2  0
 25 29  1  0
 25 30  1  0
 25 31  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  0
 29 35  1  1
 30 36  1  0
 33 37  2  0
 34 38  1  0
 38 39  1  1
 16 21  1  0
 19 23  1  1
 26 29  1  0
 32 33  1  0
 36 38  1  0
  7 10  1  1
  1 39  1  1
M  END
> <Source_Id>
C08848

> <Synonyms>
Antioside
 Antiogenin 3-O-alpha-L-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antioside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5853

> <Molecular_Formula>
C29H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.29345

$$$$

  SciTegic01210910582D

 41 47  0  0  0  0            999 V2000
    5.1859  -13.1056    0.0000 C   0  0  2  0  0  0
    5.8962  -12.7091    0.0000 C   0  0  2  0  0  0
    5.1755  -13.9194    0.0000 C   0  0  2  0  0  0
    4.4859  -12.6918    0.0000 C   0  0
    5.1790  -12.2884    0.0000 C   0  0
    6.5962  -13.1263    0.0000 C   0  0  2  0  0  0
    5.9135  -11.8987    0.0000 C   0  0
    4.4721  -14.3228    0.0000 C   0  0
    5.8721  -14.3366    0.0000 C   0  0
    3.7790  -13.0918    0.0000 C   0  0  2  0  0  0
    4.5997  -11.7091    0.0000 O   0  0
    7.3066  -12.7332    0.0000 C   0  0  2  0  0  0
    6.5859  -13.9401    0.0000 C   0  0
    6.6273  -11.5056    0.0000 C   0  0
    3.7721  -13.9091    0.0000 C   0  0  2  0  0  0
    3.0686  -12.6815    0.0000 O   0  0
    7.3204  -11.9228    0.0000 C   0  0  2  0  0  0
    8.7100  -12.7608    0.0000 C   0  0
    7.2997  -13.5435    0.0000 O   0  0
    3.0617  -14.3160    0.0000 O   0  0
    2.3617  -13.0884    0.0000 C   0  0  2  0  0  0
    8.0273  -11.5332    0.0000 C   0  0  2  0  0  0
    7.3135  -11.1022    0.0000 C   0  0
    8.7238  -11.9504    0.0000 C   0  0
    2.3583  -13.9022    0.0000 C   0  0  1  0  0  0
    1.6583  -12.6780    0.0000 C   0  0  2  0  0  0
    2.3549  -12.2711    0.0000 O   0  0
    8.0238  -10.7125    0.0000 C   0  0
    1.6583  -14.3125    0.0000 O   0  0
    0.9480  -13.0884    0.0000 C   0  0
    1.6514  -11.8608    0.0000 O   0  0
    7.7721   -9.9401    0.0000 C   0  0
    8.8342  -10.7125    0.0000 C   0  0
    0.9480  -13.9022    0.0000 C   0  0  1  0  0  0
    0.9411  -11.4539    0.0000 C   0  0
    8.4273   -9.4608    0.0000 O   0  0
    9.0893   -9.9401    0.0000 C   0  0
    0.2411  -14.3125    0.0000 C   0  0
    0.2376  -11.8608    0.0000 C   0  0
    0.9411  -10.6366    0.0000 O   0  0
    9.8652   -9.6884    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
 10  4  1  6
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 15  8  1  1
 10 16  1  0
 12 17  1  0
 12 18  1  0
 12 19  1  1
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 25 20  1  6
 21 26  1  0
 21 27  1  1
 22 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  6
 28 32  1  0
 28 33  2  0
 29 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  6
 35 39  1  0
 35 40  2  0
 37 41  2  0
  9 13  1  0
 10 15  1  0
 14 17  1  0
 21 25  1  0
 22 24  1  0
 30 34  1  0
 36 37  1  0
M  END
> <Source_Id>
C08849

> <Synonyms>
Asclepin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asclepin

> <Canonical_Smiles>
C[C@@H]1C[C@H](OC(=O)C)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1

> <MMDid>
5854

> <Molecular_Formula>
C31H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.2778

$$$$

  SciTegic01210910582D

 39 45  0  0  0  0            999 V2000
    2.2875  -14.3542    0.0000 C   0  0  1  0  0  0
    2.2602  -15.1699    0.0000 C   0  0  1  0  0  0
    1.5907  -13.9205    0.0000 O   0  0
    1.5390  -15.5536    0.0000 C   0  0  1  0  0  0
    2.9530  -15.5969    0.0000 O   0  0
    0.8725  -14.3062    0.0000 C   0  0  1  0  0  0
    0.8481  -15.1236    0.0000 C   0  0  1  0  0  0
    1.5117  -16.3694    0.0000 O   0  0
    0.1786  -13.8743    0.0000 C   0  0
    0.1270  -15.5075    0.0000 O   0  0
    6.6203  -12.9275    0.0000 C   0  0  1  0  0  0
    7.3272  -12.5240    0.0000 C   0  0  2  0  0  0
    5.9203  -12.5137    0.0000 C   0  0  1  0  0  0
    6.6203  -13.7413    0.0000 C   0  0  1  0  0  0
    7.3203  -13.3309    0.0000 O   0  0
    7.3341  -11.7102    0.0000 C   0  0  1  0  0  0
    8.7341  -12.5413    0.0000 C   0  0
    7.7272  -13.2240    0.0000 O   0  0
    5.2099  -12.9206    0.0000 C   0  0  2  0  0  0
    5.9272  -11.6999    0.0000 C   0  0
    5.9134  -14.1482    0.0000 C   0  0
    8.0478  -11.3137    0.0000 C   0  0  2  0  0  0
    6.6341  -11.2999    0.0000 C   0  0  1  0  0  0
    7.3306  -10.8964    0.0000 C   0  0
    8.7444  -11.7275    0.0000 C   0  0
    5.2065  -13.7378    0.0000 C   0  0  1  0  0  0
    4.5030  -12.5102    0.0000 C   0  0
    5.1996  -12.1033    0.0000 C   0  0
    8.0444  -10.4964    0.0000 C   0  0
    6.6306  -10.4792    0.0000 O   0  0
    4.5030  -14.1447    0.0000 C   0  0
    3.7961  -12.9206    0.0000 C   0  0
    7.7892   -9.7240    0.0000 C   0  0
    8.8582  -10.4930    0.0000 C   0  0
    3.7961  -13.7378    0.0000 C   0  0  2  0  0  0
    8.4513   -9.2447    0.0000 O   0  0
    9.1065   -9.7206    0.0000 C   0  0
    3.0892  -14.1447    0.0000 O   0  0
    9.8823   -9.4654    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  1
 14 21  1  0
 16 22  1  0
 16 23  1  0
 16 24  1  1
 17 25  1  0
 19 26  1  0
 19 27  1  0
 19 28  1  1
 22 29  1  1
 23 30  1  1
 26 31  1  1
 27 32  1  0
 29 33  1  0
 29 34  2  0
 31 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  1
 37 39  2  0
 14 15  1  1
 20 23  1  0
 21 26  1  0
 22 25  1  0
 32 35  1  0
 36 37  1  0
  7 10  1  6
  1 38  1  1
M  END
> <Source_Id>
C08850

> <Synonyms>
Aspecioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspecioside

> <Canonical_Smiles>
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)C[C@@H]4O[C@]45[C@@H]3C[C@@H](O)[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
5855

> <Molecular_Formula>
C29H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.2778

$$$$

  SciTegic01210910582D

 39 44  0  0  1  0            999 V2000
   23.9041  -22.7762    0.0000 C   0  0  1  0  0  0
   23.8997  -24.1497    0.0000 C   0  0  1  0  0  0
   22.7086  -22.0730    0.0000 O   0  0
   22.7042  -24.8356    0.0000 C   0  0  1  0  0  0
   25.0909  -24.8368    0.0000 O   0  0
   21.5100  -22.7639    0.0000 C   0  0  2  0  0  0
   21.5129  -24.1482    0.0000 C   0  0  1  0  0  0
   22.6969  -26.2140    0.0000 O   0  0
   20.3167  -22.0686    0.0000 C   0  0
   20.3173  -24.8343    0.0000 O   0  0
   32.2725  -19.3534    0.0000 C   0  0  2  0  0  0
   31.0778  -20.0351    0.0000 C   0  0  1  0  0  0
   32.2900  -17.9781    0.0000 C   0  0  1  0  0  0
   34.6501  -19.3824    0.0000 C   0  0
   32.2551  -20.7287    0.0000 O   0  0
   29.8948  -19.3358    0.0000 C   0  0  1  0  0  0
   31.0778  -21.4104    0.0000 C   0  0
   33.4904  -17.3078    0.0000 C   0  0  2  0  0  0
   31.1012  -17.2845    0.0000 C   0  0
   32.2784  -16.5968    0.0000 C   0  0
   34.6677  -18.0071    0.0000 C   0  0
   28.6945  -20.0234    0.0000 C   0  0  2  0  0  0
   29.9065  -17.9605    0.0000 C   0  0  1  0  0  0
   29.8832  -22.0980    0.0000 C   0  0
   33.4847  -15.9268    0.0000 C   0  0
   28.6885  -21.4046    0.0000 C   0  0  2  0  0  0
   27.5056  -19.3300    0.0000 C   0  0
   28.6769  -18.6424    0.0000 C   0  0
   28.7119  -17.2612    0.0000 O   0  0
   34.8600  -15.9908    0.0000 C   0  0
   33.0534  -14.6214    0.0000 C   0  0
   27.5056  -22.0923    0.0000 C   0  0
   28.6711  -22.7740    0.0000 O   0  0
   26.3052  -20.0234    0.0000 C   0  0
   35.2794  -14.6155    0.0000 C   0  0
   34.1723  -13.8114    0.0000 O   0  0
   26.3052  -21.4046    0.0000 C   0  0  2  0  0  0
   36.5907  -14.1842    0.0000 O   0  0
   25.1163  -22.0923    0.0000 O   0  0
  6  9  1  6
  7 10  1  6
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 16 12  1  1
 12 17  1  6
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  6
 25 30  2  0
 25 31  1  0
 26 32  1  0
 26 33  1  1
 27 34  1  0
 30 35  1  0
 31 36  1  0
 32 37  1  0
 35 38  2  0
 37 39  1  1
 18 21  1  0
 19 23  1  0
 24 26  1  0
 34 37  1  0
 35 36  1  0
  1 39  1  1
  4  8  1  6
M  END
> <Source_Id>
C08851

> <Synonyms>
Bipindoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bipindoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
5856

> <Molecular_Formula>
C29H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.29345

$$$$

  SciTegic01210910582D

 34 40  0  0  0  0            999 V2000
   15.2739  -15.9640    0.0000 C   0  0  1  0  0  0
   15.2774  -15.1701    0.0000 C   0  0  1  0  0  0
   15.0170  -16.7162    0.0000 O   0  0
   14.5904  -16.3647    0.0000 C   0  0
   15.9608  -16.3681    0.0000 C   0  0
   15.9711  -14.7736    0.0000 C   0  0  2  0  0  0
   14.5904  -14.7701    0.0000 C   0  0  2  0  0  0
   15.2705  -14.3694    0.0000 C   0  0
   14.2918  -17.0787    0.0000 C   0  0
   13.8965  -15.9640    0.0000 C   0  0  2  0  0  0
   16.6581  -15.9709    0.0000 C   0  0
   16.6581  -15.1770    0.0000 C   0  0  1  0  0  0
   15.9746  -13.9797    0.0000 C   0  0  1  0  0  0
   14.2918  -15.4875    0.0000 O   0  0
   13.8965  -15.1701    0.0000 C   0  0
   14.5801  -13.9728    0.0000 O   0  0
   13.6431  -16.6362    0.0000 O   0  0
   14.2884  -17.8793    0.0000 C   0  0
   17.3408  -14.7805    0.0000 C   0  0  2  0  0  0
   16.6719  -13.5860    0.0000 C   0  0
   15.2843  -13.5791    0.0000 O   0  0
   17.3512  -13.9901    0.0000 C   0  0  2  0  0  0
   18.7181  -14.7977    0.0000 C   0  0
   17.3339  -15.5778    0.0000 O   0  0
   18.0416  -13.6032    0.0000 C   0  0  2  0  0  0
   17.3443  -13.1963    0.0000 C   0  0
   18.7250  -14.0073    0.0000 C   0  0
   18.0485  -12.7990    0.0000 C   0  0
   18.7422  -12.3990    0.0000 C   0  0
   17.3581  -12.4059    0.0000 C   0  0
   18.7388  -11.6017    0.0000 C   0  0
   17.3546  -11.6121    0.0000 O   0  0
   18.0416  -11.2080    0.0000 C   0  0
   18.0381  -10.4235    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  6  2  1  1
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  1
  7 15  1  0
  8 16  2  0
  9 17  1  0
  9 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  6
 19 22  1  0
 19 23  1  0
 19 24  1  1
 22 25  1  0
 22 26  1  1
 23 27  1  0
 25 28  1  1
 28 29  1  0
 28 30  2  0
 29 31  2  0
 30 32  1  0
 31 33  1  0
 33 34  2  0
  9 14  1  0
 10 15  1  0
 10 17  1  1
 12 11  1  6
 20 22  1  0
 25 27  1  0
 32 33  1  0
M  END
> <Source_Id>
C08852

> <Synonyms>
Bryophyllin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bryophyllin A

> <Canonical_Smiles>
CC12O[C@H]3C[C@@H](O1)[C@]4(C=O)[C@H]5[C@H](O)C[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CC[C@@]4(C3)O2)C7=COC(=O)C=C7

> <MMDid>
5857

> <Molecular_Formula>
C26H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.20972

$$$$

  SciTegic01210910582D

 44 49  0  0  0  0            999 V2000
    3.6385  -15.1482    0.0000 C   0  0  1  0  0  0
    3.6285  -15.9624    0.0000 C   0  0  2  0  0  0
    2.9377  -14.7277    0.0000 O   0  0
    2.9141  -16.3623    0.0000 C   0  0  1  0  0  0
    4.3293  -16.3829    0.0000 O   0  0
    2.2251  -15.1246    0.0000 C   0  0  1  0  0  0
    2.2146  -15.9466    0.0000 C   0  0
    2.9023  -17.1796    0.0000 O   0  0
    1.5256  -14.7088    0.0000 C   0  0
    2.1802  -17.5788    0.0000 C   0  0
    2.1714  -18.3977    0.0000 C   0  0
    1.4736  -17.1548    0.0000 O   0  0
    6.4766  -13.5174    0.0000 C   0  0  2  0  0  0
    7.1904  -13.1105    0.0000 C   0  0  2  0  0  0
    6.4732  -14.3346    0.0000 C   0  0  2  0  0  0
    5.7732  -13.1070    0.0000 C   0  0
    6.4697  -12.7001    0.0000 C   0  0
    7.8904  -13.5242    0.0000 C   0  0  2  0  0  0
    7.1973  -12.2967    0.0000 C   0  0  1  0  0  0
    7.1835  -14.7449    0.0000 C   0  0
    5.7732  -14.7415    0.0000 C   0  0
    6.4663  -15.1449    0.0000 O   0  0
    5.0663  -13.5174    0.0000 C   0  0
    5.7628  -12.2898    0.0000 O   0  0
    8.5939  -13.1208    0.0000 C   0  0  2  0  0  0
    7.8904  -14.3380    0.0000 C   0  0
    7.9042  -11.8967    0.0000 C   0  0
    6.4904  -11.8829    0.0000 O   0  0
    5.0663  -14.3346    0.0000 C   0  0  2  0  0  0
    8.6042  -12.3070    0.0000 C   0  0  2  0  0  0
   10.0042  -13.1380    0.0000 C   0  0
    8.5870  -13.9346    0.0000 O   0  0
    7.9111  -11.0794    0.0000 O   0  0
    4.3594  -14.7415    0.0000 O   0  0
    9.3180  -11.9105    0.0000 C   0  0  2  0  0  0
    8.6008  -11.4898    0.0000 C   0  0
   10.0145  -12.3242    0.0000 C   0  0
    9.3111  -11.0898    0.0000 C   0  0
   10.0180  -10.6794    0.0000 C   0  0
    8.6008  -10.6863    0.0000 C   0  0
   10.0111   -9.8622    0.0000 C   0  0
    8.5939   -9.8691    0.0000 O   0  0
    9.3042   -9.4622    0.0000 C   0  0
    9.2973   -8.6467    0.0000 O   0  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  6
 14 13  1  1
 13 15  1  0
 13 16  1  0
 13 17  1  1
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 15 22  1  1
 16 23  1  0
 17 24  2  0
 18 25  1  0
 18 26  1  6
 19 27  1  0
 19 28  1  6
 21 29  1  0
 25 30  1  0
 25 31  1  0
 25 32  1  1
 27 33  2  0
 29 34  1  1
 30 35  1  0
 30 36  1  1
 31 37  1  0
 35 38  1  1
 38 39  1  0
 38 40  2  0
 39 41  2  0
 40 42  1  0
 41 43  1  0
 43 44  2  0
 20 26  1  0
 23 29  1  0
 27 30  1  0
 35 37  1  0
 42 43  1  0
  6  9  1  1
  1 34  1  1
M  END
> <Source_Id>
C08853

> <Synonyms>
Bryotoxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bryotoxin A

> <Canonical_Smiles>
C[C@@H]1C[C@@H](OC(=O)C)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=COC(=O)C=C6)O1

> <MMDid>
5858

> <Molecular_Formula>
C32H42O12

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.26763

$$$$

  SciTegic01210910582D

 38 44  0  0  0  0            999 V2000
    5.1924  -13.1069    0.0000 C   0  0  2  0  0  0
    5.8992  -12.7103    0.0000 C   0  0  2  0  0  0
    5.1786  -13.9207    0.0000 C   0  0  2  0  0  0
    4.4855  -12.6931    0.0000 C   0  0
    5.1820  -12.2897    0.0000 C   0  0
    6.5958  -13.1276    0.0000 C   0  0  2  0  0  0
    5.9165  -11.8966    0.0000 C   0  0
    4.4717  -14.3207    0.0000 C   0  0
    5.8786  -14.3379    0.0000 C   0  0
    3.7786  -13.0931    0.0000 C   0  0  2  0  0  0
    4.5992  -11.7103    0.0000 O   0  0
    7.3096  -12.7345    0.0000 C   0  0  2  0  0  0
    6.5855  -13.9414    0.0000 C   0  0
    6.6268  -11.5069    0.0000 C   0  0
    3.7717  -13.9069    0.0000 C   0  0  2  0  0  0
    3.0751  -12.6828    0.0000 O   0  0
    7.3234  -11.9241    0.0000 C   0  0  2  0  0  0
    8.7096  -12.7621    0.0000 C   0  0
    7.3027  -13.5448    0.0000 O   0  0
    3.0682  -14.3172    0.0000 O   0  0
    2.3648  -13.0897    0.0000 C   0  0  2  0  0  0
    8.0303  -11.5345    0.0000 C   0  0  2  0  0  0
    7.3165  -11.1034    0.0000 C   0  0
    8.7234  -11.9517    0.0000 C   0  0
    2.3613  -13.9034    0.0000 C   0  0  1  0  0  0
    1.6579  -12.6793    0.0000 C   0  0  1  0  0  0
    2.3579  -12.2724    0.0000 O   0  0
    8.0268  -10.7138    0.0000 C   0  0
    1.6579  -14.3138    0.0000 O   0  0
    0.9510  -13.0897    0.0000 C   0  0
    1.6510  -11.8621    0.0000 O   0  0
    8.8406  -10.7138    0.0000 C   0  0
    7.7717   -9.9414    0.0000 C   0  0
    0.9510  -13.9034    0.0000 C   0  0  1  0  0  0
    9.0889   -9.9414    0.0000 C   0  0
    8.4337   -9.4621    0.0000 O   0  0
    0.2441  -14.3138    0.0000 C   0  0
    9.8648   -9.6897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
 10  4  1  6
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 15  8  1  1
 10 16  1  0
 12 17  1  0
 12 18  1  0
 12 19  1  1
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 25 20  1  6
 21 26  1  0
 21 27  1  1
 22 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  1
 28 32  2  0
 28 33  1  0
 29 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  6
 35 38  2  0
  9 13  1  0
 10 15  1  0
 14 17  1  0
 21 25  1  0
 22 24  1  0
 30 34  1  0
 35 36  1  0
M  END
> <Source_Id>
C08854

> <Synonyms>
Calactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calactin

> <Canonical_Smiles>
C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1

> <MMDid>
5859

> <Molecular_Formula>
C29H40O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.267235

$$$$

  SciTegic01210910582D

 38 44  0  0  0  0            999 V2000
    5.1924  -13.1069    0.0000 C   0  0  2  0  0  0
    5.8992  -12.7103    0.0000 C   0  0  2  0  0  0
    5.1786  -13.9207    0.0000 C   0  0  2  0  0  0
    4.4855  -12.6931    0.0000 C   0  0
    5.1820  -12.2897    0.0000 C   0  0
    6.5958  -13.1276    0.0000 C   0  0  2  0  0  0
    5.9165  -11.8966    0.0000 C   0  0
    4.4717  -14.3207    0.0000 C   0  0
    5.8786  -14.3379    0.0000 C   0  0
    3.7786  -13.0931    0.0000 C   0  0  2  0  0  0
    4.5992  -11.7103    0.0000 O   0  0
    7.3096  -12.7345    0.0000 C   0  0  2  0  0  0
    6.5855  -13.9414    0.0000 C   0  0
    6.6268  -11.5069    0.0000 C   0  0
    3.7717  -13.9069    0.0000 C   0  0  2  0  0  0
    3.0751  -12.6828    0.0000 O   0  0
    7.3234  -11.9241    0.0000 C   0  0  2  0  0  0
    8.7096  -12.7621    0.0000 C   0  0
    7.3027  -13.5448    0.0000 O   0  0
    3.0682  -14.3172    0.0000 O   0  0
    2.3648  -13.0897    0.0000 C   0  0  2  0  0  0
    8.0303  -11.5345    0.0000 C   0  0  2  0  0  0
    7.3165  -11.1034    0.0000 C   0  0
    8.7234  -11.9517    0.0000 C   0  0
    2.3613  -13.9034    0.0000 C   0  0  1  0  0  0
    1.6579  -12.6793    0.0000 C   0  0  2  0  0  0
    2.3579  -12.2724    0.0000 O   0  0
    8.0268  -10.7138    0.0000 C   0  0
    1.6579  -14.3138    0.0000 O   0  0
    0.9510  -13.0897    0.0000 C   0  0
    1.6510  -11.8621    0.0000 O   0  0
    8.8406  -10.7138    0.0000 C   0  0
    7.7717   -9.9414    0.0000 C   0  0
    0.9510  -13.9034    0.0000 C   0  0  1  0  0  0
    9.0889   -9.9414    0.0000 C   0  0
    8.4337   -9.4621    0.0000 O   0  0
    0.2441  -14.3138    0.0000 C   0  0
    9.8648   -9.6897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
 10  4  1  6
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 15  8  1  1
 10 16  1  0
 12 17  1  0
 12 18  1  0
 12 19  1  1
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 25 20  1  6
 21 26  1  0
 21 27  1  1
 22 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  6
 28 32  2  0
 28 33  1  0
 29 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  6
 35 38  2  0
  9 13  1  0
 10 15  1  0
 14 17  1  0
 21 25  1  0
 22 24  1  0
 30 34  1  0
 35 36  1  0
M  END
> <Source_Id>
C08855

> <Synonyms>
Calotropin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calotropin

> <Canonical_Smiles>
C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1

> <MMDid>
5860

> <Molecular_Formula>
C29H40O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.267235

$$$$

  SciTegic01210910582D

 60 67  0  0  1  0            999 V2000
    7.0958  -15.2750    0.0000 C   0  0  2  0  0  0
    6.3833  -14.8625    0.0000 O   0  0
    5.6678  -15.2769    0.0000 C   0  0  1  0  0  0
    5.6689  -16.0996    0.0000 C   0  0  2  0  0  0
    6.3855  -16.5080    0.0000 C   0  0  1  0  0  0
    7.0969  -16.0977    0.0000 C   0  0  1  0  0  0
   12.1087  -13.8467    0.0000 C   0  0  2  0  0  0
   11.3371  -14.4570    0.0000 O   0  0
   12.8150  -14.2570    0.0000 C   0  0  2  0  0  0
   12.1087  -13.0267    0.0000 C   0  0  1  0  0  0
   10.6405  -14.8701    0.0000 C   0  0  2  0  0  0
   13.5177  -13.8467    0.0000 C   0  0  1  0  0  0
   12.8150  -15.0736    0.0000 O   0  0
   12.8150  -12.6240    0.0000 O   0  0
   11.4026  -12.6240    0.0000 C   0  0
    9.9378  -14.4605    0.0000 O   0  0
   10.6405  -15.6866    0.0000 C   0  0  1  0  0  0
   13.5177  -13.0267    0.0000 C   0  0  1  0  0  0
   14.2307  -14.2570    0.0000 O   0  0
    9.2281  -14.8701    0.0000 C   0  0  1  0  0  0
    9.9378  -16.0935    0.0000 C   0  0  2  0  0  0
   11.3509  -16.0935    0.0000 O   0  0
   14.2307  -12.6240    0.0000 O   0  0
    9.2281  -15.6866    0.0000 C   0  0  2  0  0  0
    8.5185  -14.4605    0.0000 C   0  0
    9.9378  -16.9100    0.0000 O   0  0
    8.5185  -16.0935    0.0000 O   0  0
    7.8124  -14.8701    0.0000 O   0  0
    6.3792  -17.3250    0.0000 O   0  0
    4.9542  -14.8625    0.0000 C   0  0
    7.8078  -16.5051    0.0000 O   0  0
    4.9591  -16.5089    0.0000 O   0  0
    4.2439  -15.2750    0.0000 O   0  0
   12.1047  -15.4819    0.0000 C   0  0
   18.4659  -11.0010    0.0000 C   0  0  2  0  0  0
   17.7564  -11.4038    0.0000 C   0  0  1  0  0  0
   18.4728  -10.1879    0.0000 C   0  0  1  0  0  0
   19.8680  -11.0148    0.0000 C   0  0
   18.4591  -11.8107    0.0000 O   0  0
   17.0570  -10.9906    0.0000 C   0  0  1  0  0  0
   17.7564  -12.2168    0.0000 C   0  0
   19.1824   -9.7914    0.0000 C   0  0  2  0  0  0
   17.7701   -9.7741    0.0000 C   0  0
   18.4694   -9.3714    0.0000 C   0  0
   19.8783  -10.2086    0.0000 C   0  0
   16.3501  -11.3969    0.0000 C   0  0  2  0  0  0
   17.0674  -10.1776    0.0000 C   0  0
   17.0536  -12.6237    0.0000 C   0  0
   19.1893   -8.9783    0.0000 C   0  0
   16.3509  -12.2134    0.0000 C   0  0  2  0  0  0
   15.6405  -10.9906    0.0000 C   0  0
   16.3474  -10.5768    0.0000 C   0  0
   18.9376   -8.2066    0.0000 C   0  0
   20.0059   -8.9749    0.0000 C   0  0
   15.6405  -12.6203    0.0000 C   0  0
   14.9378  -11.3969    0.0000 C   0  0
   19.5997   -7.7280    0.0000 O   0  0
   20.2508   -8.2066    0.0000 C   0  0
   14.9378  -12.2134    0.0000 C   0  0  2  0  0  0
   21.0293   -7.9556    0.0000 O   0  0
  6 31  1  6
  4  5  1  0
  4 32  1  6
  5  6  1  0
 30 33  1  0
  6  1  1  0
 13 34  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
 11  8  1  1
  9 12  1  0
  9 13  1  6
 10 14  1  0
 10 15  1  6
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  1
 16 20  1  0
 17 21  1  0
 17 22  1  6
 18 23  1  1
 20 24  1  0
 20 25  1  1
 21 26  1  1
 24 27  1  6
 25 28  1  0
 14 18  1  0
 21 24  1  0
  1 28  1  1
  1  2  1  0
  5 29  1  1
  2  3  1  0
  3 30  1  1
 35 36  1  0
 35 37  1  0
 35 38  1  0
 35 39  1  1
 36 40  1  0
 36 41  1  6
 37 42  1  0
 37 43  1  0
 37 44  1  1
 38 45  1  0
 40 46  1  0
 40 47  1  1
 41 48  1  0
 42 49  1  1
 46 50  1  0
 46 51  1  0
 46 52  1  1
 49 53  1  0
 49 54  2  0
 50 55  1  6
 51 56  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 58 60  2  0
 59 23  1  1
 42 45  1  0
 43 47  1  0
 48 50  1  0
 56 59  1  0
 57 58  1  0
  3  4  1  0
M  END
> <Source_Id>
C08856

> <Synonyms>
Thevetin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thevetin B

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@
H]7O

> <MMDid>
5861

> <Molecular_Formula>
C42H66O18

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.42492

$$$$

  SciTegic01210910582D

 43 49  0  0  0  0            999 V2000
    2.6000  -13.4583    0.0000 C   0  0  1  0  0  0
    2.5909  -14.2726    0.0000 C   0  0  2  0  0  0
    1.8986  -13.0387    0.0000 O   0  0
    1.8759  -14.6685    0.0000 C   0  0  1  0  0  0
    3.2923  -14.6922    0.0000 O   0  0
    1.1865  -13.4364    0.0000 C   0  0  2  0  0  0
    1.1775  -14.2507    0.0000 C   0  0  2  0  0  0
    1.8662  -15.4906    0.0000 O   0  0
    3.2885  -15.4976    0.0000 C   0  0
    0.4852  -13.0168    0.0000 C   0  0
    0.4606  -14.6496    0.0000 O   0  0
    1.1559  -15.8853    0.0000 C   0  0
    3.9904  -15.9095    0.0000 C   0  0
    2.5805  -15.9019    0.0000 O   0  0
    6.1484  -11.4228    0.0000 C   0  0  2  0  0  0
    6.1553  -10.6091    0.0000 C   0  0  1  0  0  0
    5.4415  -11.8297    0.0000 C   0  0  2  0  0  0
    6.8484  -11.8366    0.0000 C   0  0  2  0  0  0
    6.8656  -10.2056    0.0000 C   0  0  2  0  0  0
    6.1587   -9.7918    0.0000 O   0  0
    5.4380  -12.6435    0.0000 C   0  0  2  0  0  0
    4.7380  -11.4194    0.0000 C   0  0
    5.4346  -11.0125    0.0000 C   0  0
    7.5587  -11.4332    0.0000 C   0  0  2  0  0  0
    6.8484  -12.6504    0.0000 C   0  0
    7.5691  -10.6194    0.0000 C   0  0  1  0  0  0
    6.1415  -13.0573    0.0000 C   0  0
    4.7380  -13.0539    0.0000 C   0  0
    4.0242  -11.8297    0.0000 C   0  0
    4.7242  -10.6022    0.0000 O   0  0
    8.9622  -11.4504    0.0000 C   0  0
    7.5484  -12.2435    0.0000 O   0  0
    8.2760  -10.2228    0.0000 C   0  0  2  0  0  0
    7.5622   -9.8022    0.0000 C   0  0
    4.0242  -12.6435    0.0000 C   0  0  2  0  0  0
    8.9725  -10.6366    0.0000 C   0  0
    8.2863   -9.4091    0.0000 C   0  0
    3.3173  -13.0539    0.0000 O   0  0
    8.0346   -8.6366    0.0000 C   0  0
    9.0967   -9.4056    0.0000 C   0  0
    8.6898   -8.1642    0.0000 O   0  0
    9.3449   -8.6332    0.0000 C   0  0
   10.1242   -8.3815    0.0000 O   0  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  6 10  1  6
  7 11  1  1
  8 12  1  0
  9 13  1  0
  9 14  2  0
  6  7  1  0
  1  2  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 18 25  1  6
 19 26  1  0
 21 27  1  6
 21 28  1  0
 22 29  1  0
 23 30  2  0
 24 31  1  0
 24 32  1  1
 26 33  1  0
 26 34  1  1
 28 35  1  0
 31 36  1  0
 33 37  1  1
 35 38  1  1
 37 39  1  0
 37 40  2  0
 39 41  1  0
 40 42  1  0
 42 43  2  0
 19 20  1  6
 24 26  1  0
 25 27  1  0
 29 35  1  0
 33 36  1  0
 41 42  1  0
  1  3  1  0
  1 38  1  1
  2  4  1  0
M  END
> <Source_Id>
C08857

> <Synonyms>
Cerbertin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cerbertin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3[C@@H]5O[C@@H]5[C@]6(C)[C@H](CC[C@]46O)C7=CC(=O)OC7)C2)[C@H]1OC(=O)C

> <MMDid>
5862

> <Molecular_Formula>
C32H44O11

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.288365

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
    2.2875  -14.3625    0.0000 C   0  0  1  0  0  0
    2.2743  -15.1803    0.0000 C   0  0  1  0  0  0
    1.5841  -13.9463    0.0000 O   0  0
    1.5672  -15.5793    0.0000 C   0  0  1  0  0  0
    2.9808  -15.5982    0.0000 O   0  0
    0.8740  -14.3434    0.0000 C   0  0  2  0  0  0
    0.8620  -15.1659    0.0000 C   0  0  2  0  0  0
    1.5540  -16.3970    0.0000 O   0  0
    0.1735  -13.9289    0.0000 C   0  0
    0.1518  -15.5632    0.0000 O   0  0
    5.2064  -12.9286    0.0000 C   0  0  2  0  0  0
    5.9201  -12.5217    0.0000 C   0  0  2  0  0  0
    5.2029  -13.7458    0.0000 C   0  0  1  0  0  0
    4.5029  -12.5182    0.0000 C   0  0
    5.1995  -12.1113    0.0000 C   0  0
    6.6201  -12.9355    0.0000 C   0  0  2  0  0  0
    5.9270  -11.7079    0.0000 C   0  0
    4.5029  -14.1527    0.0000 C   0  0
    5.9133  -14.1561    0.0000 C   0  0
    5.1960  -14.5561    0.0000 O   0  0
    3.7960  -12.9286    0.0000 C   0  0
    4.4926  -11.7044    0.0000 O   0  0
    7.3236  -12.5320    0.0000 C   0  0  2  0  0  0
    6.6201  -13.7493    0.0000 C   0  0
    6.6339  -11.3079    0.0000 C   0  0
    3.7960  -13.7458    0.0000 C   0  0  2  0  0  0
    7.3339  -11.7217    0.0000 C   0  0  2  0  0  0
    8.7339  -12.5492    0.0000 C   0  0
    7.3167  -13.3458    0.0000 O   0  0
    3.0891  -14.1527    0.0000 O   0  0
    8.0443  -11.3217    0.0000 C   0  0  2  0  0  0
    7.3305  -10.9044    0.0000 C   0  0
    8.7443  -11.7389    0.0000 C   0  0
    8.0443  -10.5044    0.0000 C   0  0
    8.8546  -10.5044    0.0000 C   0  0
    7.7891   -9.7320    0.0000 C   0  0
    9.1064   -9.7286    0.0000 C   0  0
    8.4477   -9.2527    0.0000 O   0  0
    9.8822   -9.4734    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  6
 17 25  1  0
 18 26  1  0
 23 27  1  0
 23 28  1  0
 23 29  1  1
 26 30  1  1
 27 31  1  0
 27 32  1  1
 28 33  1  0
 31 34  1  1
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 19 24  1  0
 21 26  1  0
 25 27  1  0
 31 33  1  0
 37 38  1  0
  1 30  1  1
  7 10  1  1
M  END
> <Source_Id>
C08858

> <Synonyms>
Convallatoxin
 Strophanthidin 3-O-alpha-L-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convallatoxin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5863

> <Molecular_Formula>
C29H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.2778

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
    2.7125  -14.7583    0.0000 C   0  0  1  0  0  0
    2.7064  -15.5736    0.0000 C   0  0
    2.0086  -14.3431    0.0000 O   0  0
    1.9977  -15.9782    0.0000 C   0  0  1  0  0  0
    1.2969  -14.7461    0.0000 C   0  0  1  0  0  0
    1.2937  -15.5630    0.0000 C   0  0  1  0  0  0
    1.9870  -16.7947    0.0000 O   0  0
    0.5959  -14.3326    0.0000 C   0  0
    0.5821  -15.9659    0.0000 O   0  0
    1.2705  -17.1989    0.0000 C   0  0
    5.5490  -13.1263    0.0000 C   0  0  2  0  0  0
    6.2628  -12.7194    0.0000 C   0  0  2  0  0  0
    5.5456  -13.9435    0.0000 C   0  0  1  0  0  0
    4.8456  -12.7159    0.0000 C   0  0
    5.5421  -12.3091    0.0000 C   0  0
    6.9628  -13.1332    0.0000 C   0  0  2  0  0  0
    6.2697  -11.9056    0.0000 C   0  0
    4.8456  -14.3504    0.0000 C   0  0
    6.2559  -14.3539    0.0000 C   0  0
    5.5387  -14.7539    0.0000 O   0  0
    4.1387  -13.1263    0.0000 C   0  0
    4.8352  -11.9022    0.0000 O   0  0
    7.6663  -12.7297    0.0000 C   0  0  2  0  0  0
    6.9628  -13.9470    0.0000 C   0  0
    6.9766  -11.5056    0.0000 C   0  0
    4.1387  -13.9435    0.0000 C   0  0  2  0  0  0
    7.6766  -11.9159    0.0000 C   0  0  2  0  0  0
    9.0766  -12.7470    0.0000 C   0  0
    7.6594  -13.5435    0.0000 O   0  0
    3.4318  -14.3504    0.0000 O   0  0
    8.3870  -11.5194    0.0000 C   0  0  2  0  0  0
    7.6697  -11.1022    0.0000 C   0  0
    9.0835  -11.9366    0.0000 C   0  0
    8.3835  -10.7022    0.0000 C   0  0
    8.1318   -9.9297    0.0000 C   0  0
    9.1973  -10.6987    0.0000 C   0  0
    8.7904   -9.4504    0.0000 O   0  0
    9.4456   -9.9263    0.0000 C   0  0
   10.2214   -9.6711    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  1
  6  9  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  6
 17 25  1  0
 18 26  1  0
 23 27  1  0
 23 28  1  0
 23 29  1  1
 26 30  1  1
 27 31  1  0
 27 32  1  1
 28 33  1  0
 31 34  1  1
 34 35  1  0
 34 36  2  0
 35 37  1  0
 36 38  1  0
 38 39  2  0
 19 24  1  0
 21 26  1  0
 25 27  1  0
 31 33  1  0
 37 38  1  0
  7 10  1  0
  1 30  1  1
M  END
> <Source_Id>
C08859

> <Synonyms>
Cymarin
 Strophanthidin 3-O-beta-D-cymaroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cymarin

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O

> <MMDid>
5864

> <Molecular_Formula>
C30H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.298535

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
    2.6211  -14.5483    0.0000 C   0  0  1  0  0  0
    2.6015  -15.3684    0.0000 C   0  0
    1.9234  -14.1227    0.0000 O   0  0
    1.8848  -15.7552    0.0000 C   0  0  1  0  0  0
    1.2050  -14.5124    0.0000 C   0  0  2  0  0  0
    1.1883  -15.3343    0.0000 C   0  0  2  0  0  0
    1.8640  -16.5706    0.0000 O   0  0
    0.5103  -14.0886    0.0000 C   0  0
    0.4716  -15.7211    0.0000 O   0  0
    1.1390  -16.9645    0.0000 C   0  0
    7.6680  -11.9089    0.0000 C   0  0  1  0  0  0
    7.6576  -12.7193    0.0000 C   0  0  1  0  0  0
    8.3818  -11.5089    0.0000 C   0  0  1  0  0  0
    6.9680  -11.4951    0.0000 C   0  0
    7.6645  -11.0917    0.0000 C   0  0
    6.9542  -13.1227    0.0000 C   0  0  1  0  0  0
    9.0680  -12.7365    0.0000 C   0  0
    7.6508  -13.5331    0.0000 O   0  0
    8.3887  -10.6951    0.0000 C   0  0
    9.0783  -11.9262    0.0000 C   0  0
    6.2611  -11.8951    0.0000 C   0  0
    6.9749  -10.6779    0.0000 O   0  0
    6.2542  -12.7089    0.0000 C   0  0
    6.9542  -13.9400    0.0000 C   0  0
    8.1370   -9.9227    0.0000 C   0  0
    9.2025  -10.6951    0.0000 C   0  0
    5.5542  -11.4814    0.0000 O   0  0
    5.5404  -13.1158    0.0000 C   0  0  2  0  0  0
    6.2473  -14.3434    0.0000 C   0  0
    8.7956   -9.4434    0.0000 O   0  0
    9.4508   -9.9227    0.0000 C   0  0
    5.5370  -13.9331    0.0000 C   0  0  2  0  0  0
    4.8370  -12.7089    0.0000 C   0  0
    5.5335  -12.2986    0.0000 C   0  0
   10.2266   -9.6676    0.0000 O   0  0
    4.8370  -14.3400    0.0000 C   0  0
    4.1301  -13.1158    0.0000 C   0  0
    4.1301  -13.9331    0.0000 C   0  0  2  0  0  0
    3.4232  -14.3400    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  6
  6  9  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  1
 13 20  1  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  1  6
 19 25  1  0
 19 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  1
 31 35  2  0
 32 36  1  6
 33 37  1  0
 36 38  1  0
 38 39  1  1
 17 20  1  0
 21 23  2  0
 29 32  1  0
 30 31  1  0
 37 38  1  0
  1 39  1  1
  7 10  1  0
M  END
> <Source_Id>
C08860

> <Synonyms>
Decoside
 Decogenin 3-O-alpha-L-oleandroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decoside

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4C3=C(O)C(=O)[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O

> <MMDid>
5865

> <Molecular_Formula>
C30H42O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.282885

$$$$

  SciTegic01210910582D

 56 63  0  0  0  0            999 V2000
   21.4254  -14.6137    0.0000 C   0  0  1  0  0  0
   21.4323  -13.7954    0.0000 C   0  0  1  0  0  0
   20.7141  -15.0247    0.0000 C   0  0  1  0  0  0
   22.8363  -14.6317    0.0000 C   0  0
   21.4143  -15.4279    0.0000 O   0  0
   22.1471  -13.3989    0.0000 C   0  0  2  0  0  0
   20.7320  -13.3844    0.0000 C   0  0  1  0  0  0
   21.4289  -12.9811    0.0000 C   0  0
   20.0138  -14.6027    0.0000 C   0  0  2  0  0  0
   20.7141  -15.8354    0.0000 C   0  0
   22.8509  -13.8133    0.0000 C   0  0  1  0  0  0
   22.1540  -12.5805    0.0000 C   0  0
   20.0138  -13.7885    0.0000 C   0  0
   20.7251  -12.5591    0.0000 O   0  0
   19.2997  -15.0101    0.0000 C   0  0  2  0  0  0
   20.0069  -16.2463    0.0000 C   0  0
   23.5615  -13.4169    0.0000 O   0  0
   21.9040  -11.8057    0.0000 C   0  0
   22.9724  -12.5805    0.0000 C   0  0
   19.2962  -15.8320    0.0000 C   0  0  2  0  0  0
   18.5960  -14.5992    0.0000 C   0  0
   19.2887  -14.1883    0.0000 C   0  0
   22.5615  -11.3229    0.0000 O   0  0
   23.2259  -11.8057    0.0000 C   0  0
   18.5960  -16.2429    0.0000 C   0  0
   17.8811  -15.0101    0.0000 C   0  0
   24.0049  -11.5515    0.0000 O   0  0
   17.8811  -15.8320    0.0000 C   0  0  2  0  0  0
   17.1664  -16.2429    0.0000 O   0  0
   16.4557  -15.8320    0.0000 C   0  0  1  0  0  0
   15.7520  -16.2463    0.0000 C   0  0
   16.4523  -15.0101    0.0000 O   0  0
   15.0372  -15.8389    0.0000 C   0  0  1  0  0  0
   15.7409  -14.6027    0.0000 C   0  0  1  0  0  0
   15.0337  -15.0247    0.0000 C   0  0  1  0  0  0
   14.3266  -16.2498    0.0000 O   0  0
   15.7375  -13.7850    0.0000 C   0  0
   14.3155  -14.6027    0.0000 O   0  0
   13.6083  -15.0101    0.0000 C   0  0  1  0  0  0
   12.8935  -14.5992    0.0000 C   0  0
   13.6083  -15.8320    0.0000 O   0  0
   12.1753  -15.0136    0.0000 C   0  0  1  0  0  0
   12.8970  -16.2463    0.0000 C   0  0  1  0  0  0
   12.1753  -15.8354    0.0000 C   0  0  1  0  0  0
   11.4715  -14.6027    0.0000 O   0  0
   12.8970  -17.0648    0.0000 C   0  0
   11.4681  -16.2394    0.0000 O   0  0
   10.7609  -15.8285    0.0000 C   0  0  2  0  0  0
   10.7533  -15.0067    0.0000 O   0  0
   10.0496  -16.2429    0.0000 C   0  0
   10.0427  -14.5992    0.0000 C   0  0  1  0  0  0
    9.3444  -15.8354    0.0000 C   0  0  1  0  0  0
    9.3395  -15.0136    0.0000 C   0  0  2  0  0  0
   10.0392  -13.7774    0.0000 C   0  0
    8.6398  -16.2463    0.0000 O   0  0
    8.6210  -14.6102    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  1
  9 15  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 12 19  2  0
 15 20  1  0
 15 21  1  0
 15 22  1  1
 18 23  1  0
 19 24  1  0
 20 25  1  6
 21 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  1
 30 29  1  1
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  1
 35 38  1  6
 39 38  1  6
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  1
 43 46  1  6
 44 47  1  1
 48 47  1  1
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 51 54  1  1
 52 55  1  6
 53 56  1  6
  6 11  1  0
  9 13  1  1
 16 20  1  0
 23 24  1  0
 26 28  1  0
 34 35  1  0
 43 44  1  0
 52 53  1  0
M  END
> <Source_Id>
C08861

> <Synonyms>
Diginatin
 Diginatigenin 3-O-tridigitoxoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diginatin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
5866

> <Molecular_Formula>
C41H64O15

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.424525

$$$$

  SciTegic01210910582D

 50 56  0  0  0  0            999 V2000
    1.4561  -14.5612    0.0000 C   0  0  2  0  0  0
    0.7536  -14.1435    0.0000 O   0  0
    1.4435  -15.3814    0.0000 C   0  0  1  0  0  0
    0.0367  -14.5430    0.0000 C   0  0  1  0  0  0
    0.7266  -15.7809    0.0000 C   0  0  2  0  0  0
    2.1541  -15.8064    0.0000 O   0  0
    0.0240  -15.3632    0.0000 C   0  0  2  0  0  0
   -0.6645  -14.1206    0.0000 C   0  0
    0.7183  -16.5948    0.0000 O   0  0
   -0.6868  -15.7594    0.0000 O   0  0
    4.3044  -12.9198    0.0000 C   0  0  1  0  0  0
    4.3054  -13.7372    0.0000 C   0  0  1  0  0  0
    3.5924  -12.5116    0.0000 O   0  0
    3.6002  -14.1498    0.0000 C   0  0  2  0  0  0
    5.0113  -14.1420    0.0000 O   0  0
    2.8874  -12.9242    0.0000 C   0  0  1  0  0  0
    2.8883  -13.7415    0.0000 C   0  0  2  0  0  0
    3.6012  -14.9672    0.0000 O   0  0
    2.1754  -12.5160    0.0000 C   0  0
    2.1755  -14.1537    0.0000 O   0  0
    9.2736  -10.8903    0.0000 C   0  0  1  0  0  0
    9.2874  -10.0765    0.0000 C   0  0  1  0  0  0
    8.5667  -11.2937    0.0000 C   0  0  1  0  0  0
   10.6805  -10.9075    0.0000 C   0  0
    9.2633  -11.7041    0.0000 O   0  0
    9.9943   -9.6765    0.0000 C   0  0  2  0  0  0
    8.5839   -9.6593    0.0000 C   0  0
    9.2770   -9.2558    0.0000 C   0  0
    7.8598  -10.8834    0.0000 C   0  0  2  0  0  0
    8.5667  -12.1110    0.0000 C   0  0
   10.6908  -10.0937    0.0000 C   0  0  1  0  0  0
   10.0046   -8.8593    0.0000 C   0  0
    7.8736  -10.0662    0.0000 C   0  0
    7.1529  -11.2868    0.0000 C   0  0  2  0  0  0
    7.8529  -12.5179    0.0000 C   0  0
   11.4115   -9.6937    0.0000 O   0  0
    9.7495   -8.0868    0.0000 C   0  0
   10.8184   -8.8558    0.0000 C   0  0
    7.1495  -12.1075    0.0000 C   0  0  2  0  0  0
    6.4460  -10.8800    0.0000 C   0  0
    7.1460  -10.4696    0.0000 C   0  0
   10.4115   -7.6075    0.0000 O   0  0
   11.0736   -8.0868    0.0000 C   0  0
    6.4460  -12.5110    0.0000 C   0  0
    5.7357  -11.2868    0.0000 C   0  0
   11.8495   -7.8351    0.0000 O   0  0
    5.7357  -12.1075    0.0000 C   0  0  2  0  0  0
    5.0253  -12.5110    0.0000 O   0  0
   -1.3866  -14.5197    0.0000 O   0  0
    2.8872  -15.3805    0.0000 C   0  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  1
 17 20  1  1
 16 17  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  0
 23 30  1  6
 24 31  1  0
 26 32  1  1
 27 33  1  0
 29 34  1  0
 30 35  1  0
 31 36  1  1
 32 37  1  0
 32 38  2  0
 34 39  1  0
 34 40  1  0
 34 41  1  1
 37 42  1  0
 38 43  1  0
 39 44  1  6
 40 45  1  0
 43 46  2  0
 44 47  1  0
 47 48  1  1
 26 31  1  0
 29 33  1  1
 35 39  1  0
 42 43  1  0
 45 47  1  0
  7 10  1  6
 11 48  1  1
  1 20  1  1
 11 12  1  0
 11 13  1  0
  8 49  1  0
 18 50  1  0
M  END
> <Source_Id>
C08862

> <Synonyms>
Digitalin
 Gitoxigenin 3-O-glucosyldigitaloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Digitalin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@@H](O)C[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
5867

> <Molecular_Formula>
C36H56O14

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.36701

$$$$

  SciTegic01210910582D

 38 43  0  0  0  0            999 V2000
    2.7083  -14.7500    0.0000 C   0  0  1  0  0  0
    2.7019  -15.5713    0.0000 C   0  0
    1.9999  -14.3410    0.0000 O   0  0
    1.9946  -15.9762    0.0000 C   0  0  1  0  0  0
    1.2916  -14.7492    0.0000 C   0  0  2  0  0  0
    1.2880  -15.5642    0.0000 C   0  0  2  0  0  0
    1.9921  -16.7909    0.0000 O   0  0
    0.5849  -14.3372    0.0000 C   0  0
    0.5818  -15.9688    0.0000 O   0  0
    1.2789  -17.1922    0.0000 C   0  0
    7.6671  -12.7217    0.0000 C   0  0  2  0  0  0
    6.9595  -13.1251    0.0000 C   0  0  1  0  0  0
    7.6775  -11.9107    0.0000 C   0  0  1  0  0  0
    9.0754  -12.7389    0.0000 C   0  0
    7.6568  -13.5362    0.0000 O   0  0
    6.2587  -12.7113    0.0000 C   0  0  1  0  0  0
    6.9595  -13.9397    0.0000 C   0  0
    8.3850  -11.5134    0.0000 C   0  0  2  0  0  0
    6.9698  -11.4961    0.0000 C   0  0
    7.6706  -11.0927    0.0000 C   0  0
    9.0858  -11.9279    0.0000 C   0  0
    5.5484  -13.1182    0.0000 C   0  0  2  0  0  0
    6.2622  -11.8969    0.0000 C   0  0  1  0  0  0
    6.2484  -14.3473    0.0000 C   0  0
    8.3816  -10.6919    0.0000 C   0  0
    5.5449  -13.9362    0.0000 C   0  0  2  0  0  0
    4.8443  -12.7113    0.0000 C   0  0
    5.5415  -12.3003    0.0000 C   0  0
    5.5622  -11.4858    0.0000 O   0  0
    9.1927  -10.6919    0.0000 C   0  0
    8.1299   -9.9154    0.0000 C   0  0
    4.8443  -14.3439    0.0000 C   0  0
    4.1332  -13.1182    0.0000 C   0  0
    9.4409   -9.9154    0.0000 C   0  0
    8.7892   -9.4430    0.0000 O   0  0
    4.1332  -13.9362    0.0000 C   0  0  2  0  0  0
   10.2176   -9.6637    0.0000 O   0  0
    3.4290  -14.3439    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  6
  6  9  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 16 12  1  1
 12 17  1  6
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  6
 25 30  2  0
 25 31  1  0
 26 32  1  6
 27 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 34 37  2  0
 36 38  1  1
 18 21  1  0
 19 23  1  0
 24 26  1  0
 33 36  1  0
 34 35  1  0
  7 10  1  0
  1 38  1  1
M  END
> <Source_Id>
C08863

> <Synonyms>
Divaricoside
 Sarmentogenin 3-O-alpha-L-oleandroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Divaricoside

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O

> <MMDid>
5868

> <Molecular_Formula>
C30H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.31927

$$$$

  SciTegic01210910582D

 38 43  0  0  0  0            999 V2000
    2.7042  -14.7500    0.0000 C   0  0  1  0  0  0
    2.6803  -15.5698    0.0000 C   0  0
    2.0117  -14.3210    0.0000 O   0  0
    1.9596  -15.9535    0.0000 C   0  0  1  0  0  0
    1.2879  -14.7110    0.0000 C   0  0  2  0  0  0
    1.2653  -15.5274    0.0000 C   0  0  1  0  0  0
    1.9361  -16.7726    0.0000 O   0  0
    0.5955  -14.2820    0.0000 C   0  0
    0.5455  -15.9110    0.0000 O   0  0
    1.2123  -17.1546    0.0000 C   0  0
    7.6595  -12.7217    0.0000 C   0  0  2  0  0  0
    6.9518  -13.1251    0.0000 C   0  0  1  0  0  0
    7.6698  -11.9107    0.0000 C   0  0  1  0  0  0
    9.0678  -12.7389    0.0000 C   0  0
    7.6526  -13.5328    0.0000 O   0  0
    6.2512  -12.7113    0.0000 C   0  0  1  0  0  0
    6.9518  -13.9397    0.0000 C   0  0
    8.3775  -11.5134    0.0000 C   0  0  2  0  0  0
    6.9656  -11.4961    0.0000 C   0  0
    7.6629  -11.0927    0.0000 C   0  0
    9.0781  -11.9279    0.0000 C   0  0
    5.5408  -13.1182    0.0000 C   0  0  2  0  0  0
    6.2581  -11.8969    0.0000 C   0  0  1  0  0  0
    6.2443  -14.3439    0.0000 C   0  0
    8.3844  -10.6954    0.0000 C   0  0
    5.5374  -13.9328    0.0000 C   0  0  2  0  0  0
    4.8366  -12.7079    0.0000 C   0  0
    5.5339  -12.3003    0.0000 C   0  0
    5.5546  -11.4823    0.0000 O   0  0
    9.1988  -10.6954    0.0000 C   0  0
    8.1361   -9.9189    0.0000 C   0  0
    4.8366  -14.3439    0.0000 C   0  0
    4.1255  -13.1182    0.0000 C   0  0
    9.4471   -9.9189    0.0000 C   0  0
    8.7954   -9.4464    0.0000 O   0  0
    4.1255  -13.9328    0.0000 C   0  0  2  0  0  0
   10.2237   -9.6671    0.0000 O   0  0
    3.4214  -14.3439    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  6
  6  9  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 16 12  1  1
 12 17  1  6
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  6
 25 30  2  0
 25 31  1  0
 26 32  1  6
 27 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 34 37  2  0
 36 38  1  1
 18 21  1  0
 19 23  1  0
 24 26  1  0
 33 36  1  0
 34 35  1  0
  1 38  1  1
  7 10  1  0
M  END
> <Source_Id>
C08864

> <Synonyms>
Divostroside
 Sarmentogenin 3-O-alpha-L-diginoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Divostroside

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@H]1O

> <MMDid>
5869

> <Molecular_Formula>
C30H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.31927

$$$$

  SciTegic01210910582D

 40 47  0  0  0  0            999 V2000
    6.5862  -13.1211    0.0000 C   0  0  2  0  0  0
    5.8862  -12.7039    0.0000 C   0  0  1  0  0  0
    7.2931  -12.7280    0.0000 C   0  0  2  0  0  0
    6.5759  -13.9349    0.0000 C   0  0  1  0  0  0
    7.2862  -13.5280    0.0000 O   0  0
    5.1759  -13.1004    0.0000 C   0  0  2  0  0  0
    5.9000  -11.8901    0.0000 C   0  0  1  0  0  0
    7.3103  -11.9177    0.0000 C   0  0  2  0  0  0
    8.6966  -12.7522    0.0000 C   0  0
    7.8724  -13.3004    0.0000 O   0  0
    5.8621  -14.3315    0.0000 C   0  0
    5.1655  -13.9142    0.0000 C   0  0  1  0  0  0
    4.4759  -12.6866    0.0000 C   0  0
    5.1690  -12.2797    0.0000 C   0  0
    6.6138  -11.4970    0.0000 C   0  0
    5.2034  -11.4694    0.0000 O   0  0
    8.0172  -11.5246    0.0000 C   0  0  2  0  0  0
    7.3035  -11.0970    0.0000 C   0  0
    8.7138  -11.9453    0.0000 C   0  0
    4.4621  -14.3142    0.0000 C   0  0
    3.7690  -13.0866    0.0000 C   0  0  2  0  0  0
    6.6310  -10.6832    0.0000 O   0  0
    8.0345  -10.7108    0.0000 C   0  0
    3.7621  -13.9004    0.0000 C   0  0  2  0  0  0
    3.0586  -12.6763    0.0000 O   0  0
    8.8448  -10.7108    0.0000 C   0  0
    7.7828   -9.9384    0.0000 C   0  0
    3.0517  -14.3073    0.0000 O   0  0
    2.3517  -13.0797    0.0000 C   0  0  2  0  0  0
    9.1000   -9.9384    0.0000 C   0  0
    8.4379   -9.4590    0.0000 O   0  0
    2.3483  -13.8970    0.0000 C   0  0  1  0  0  0
    1.6483  -12.6728    0.0000 C   0  0  1  0  0  0
    2.3448  -12.2659    0.0000 O   0  0
    9.8759   -9.6866    0.0000 O   0  0
    1.6483  -14.3073    0.0000 O   0  0
    0.9345  -13.0797    0.0000 C   0  0
    1.6414  -11.8556    0.0000 O   0  0
    0.9345  -13.8970    0.0000 C   0  0  1  0  0  0
    0.2310  -14.3073    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  1
  9 19  1  0
 12 20  1  1
 21 13  1  6
 15 22  2  0
 17 23  1  1
 24 20  1  1
 21 25  1  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 32 28  1  6
 29 33  1  0
 29 34  1  1
 30 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  1
 36 39  1  0
 39 40  1  6
  4  5  1  1
  8 15  1  0
 11 12  1  0
 17 19  1  0
 21 24  1  0
 29 32  1  0
 30 31  1  0
 37 39  1  0
M  END
> <Source_Id>
C08865

> <Synonyms>
Eriocarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eriocarpin

> <Canonical_Smiles>
C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@H](C[C@H]3O[C@@H]2O1)C[C@@H]5O[C@]56[C@@H]4[C@H](O)C(=O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8

> <MMDid>
5870

> <Molecular_Formula>
C29H38O11

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.241415

$$$$

  SciTegic01210910582D

 55 62  0  0  0  0            999 V2000
   19.9299  -15.6292    0.0000 C   0  0  2  0  0  0
   19.2185  -16.0324    0.0000 C   0  0  1  0  0  0
   19.9367  -14.8142    0.0000 C   0  0  1  0  0  0
   21.3407  -15.6471    0.0000 C   0  0
   19.9188  -16.4434    0.0000 O   0  0
   18.5148  -15.6181    0.0000 C   0  0  1  0  0  0
   19.2185  -16.8543    0.0000 C   0  0
   20.6515  -14.4143    0.0000 C   0  0  2  0  0  0
   19.2330  -14.3999    0.0000 C   0  0
   19.9333  -13.9966    0.0000 C   0  0
   21.3553  -14.8322    0.0000 C   0  0  1  0  0  0
   17.8041  -16.0290    0.0000 C   0  0  2  0  0  0
   18.5148  -14.8039    0.0000 C   0  0
   18.5037  -17.2617    0.0000 C   0  0
   20.6584  -13.5960    0.0000 C   0  0
   22.0625  -14.4323    0.0000 O   0  0
   17.8041  -16.8474    0.0000 C   0  0  2  0  0  0
   17.0928  -15.6181    0.0000 C   0  0
   17.7931  -15.2072    0.0000 C   0  0
   21.4768  -13.5960    0.0000 C   0  0
   20.4084  -12.8211    0.0000 C   0  0
   17.0928  -17.2583    0.0000 C   0  0
   16.3780  -16.0290    0.0000 C   0  0
   21.7303  -12.8211    0.0000 C   0  0
   21.0694  -12.3349    0.0000 O   0  0
   16.3780  -16.8474    0.0000 C   0  0  2  0  0  0
   22.5093  -12.5635    0.0000 O   0  0
   15.6674  -17.2583    0.0000 O   0  0
   14.9526  -16.8474    0.0000 C   0  0  1  0  0  0
   14.2454  -17.2617    0.0000 C   0  0
   14.9491  -16.0290    0.0000 O   0  0
   13.5382  -16.8543    0.0000 C   0  0  1  0  0  0
   14.2419  -15.6181    0.0000 C   0  0  1  0  0  0
   13.5306  -16.0324    0.0000 C   0  0  1  0  0  0
   12.8199  -17.2686    0.0000 O   0  0
   14.2385  -14.8039    0.0000 C   0  0
   12.8165  -15.6292    0.0000 O   0  0
   12.1052  -16.0290    0.0000 C   0  0  1  0  0  0
   11.3945  -15.6292    0.0000 C   0  0
   12.1052  -16.8543    0.0000 O   0  0
   10.6763  -16.0324    0.0000 C   0  0  1  0  0  0
   11.3945  -17.2652    0.0000 C   0  0  1  0  0  0
   10.6763  -16.8543    0.0000 C   0  0  1  0  0  0
    9.9691  -15.6292    0.0000 O   0  0
   11.3945  -18.0871    0.0000 C   0  0
    9.9691  -17.2652    0.0000 O   0  0
    9.2543  -16.8543    0.0000 C   0  0  2  0  0  0
    9.2509  -16.0324    0.0000 O   0  0
    8.5505  -17.2686    0.0000 C   0  0
    8.5394  -15.6292    0.0000 C   0  0  1  0  0  0
    7.8358  -16.8689    0.0000 C   0  0  1  0  0  0
    7.8289  -16.0435    0.0000 C   0  0  2  0  0  0
    8.5394  -14.8108    0.0000 C   0  0
    7.1332  -17.2797    0.0000 O   0  0
    7.1332  -15.6361    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
 11 16  1  1
 12 17  1  0
 12 18  1  0
 12 19  1  1
 15 20  2  0
 15 21  1  0
 17 22  1  6
 18 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 24 27  2  0
 26 28  1  1
 29 28  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  1
 34 37  1  6
 38 37  1  6
 38 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 41 44  1  1
 42 45  1  6
 43 46  1  1
 47 46  1  1
 47 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 50 53  1  1
 51 54  1  6
 52 55  1  6
  8 11  1  0
  9 13  1  0
 14 17  1  0
 23 26  1  0
 24 25  1  0
 33 34  1  0
 42 43  1  0
 51 52  1  0
M  END
> <Source_Id>
C08866

> <Synonyms>
Gitoxin
 Gitoxigenin 3-O-tridigitoxoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gitoxin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
5871

> <Molecular_Formula>
C41H64O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.42961

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    5.0531  -13.7125    0.0000 C   0  0  2  0  0  0
    5.7635  -13.3125    0.0000 C   0  0  2  0  0  0
    5.0497  -14.5263    0.0000 C   0  0  2  0  0  0
    4.3566  -13.3091    0.0000 C   0  0
    5.0462  -12.8987    0.0000 C   0  0
    6.4600  -13.7194    0.0000 C   0  0  2  0  0  0
    5.7704  -12.5022    0.0000 C   0  0
    5.7566  -14.9366    0.0000 C   0  0
    4.3566  -14.9332    0.0000 C   0  0
    5.0428  -15.3332    0.0000 O   0  0
    3.6462  -13.7125    0.0000 C   0  0
    4.3428  -12.4953    0.0000 O   0  0
    7.1600  -13.3194    0.0000 C   0  0  2  0  0  0
    6.4600  -14.5332    0.0000 C   0  0
    6.4738  -12.0987    0.0000 C   0  0
    3.6462  -14.5263    0.0000 C   0  0  2  0  0  0
    7.1704  -12.5125    0.0000 C   0  0  2  0  0  0
    8.5600  -13.3366    0.0000 C   0  0
    7.1566  -14.1297    0.0000 O   0  0
    2.9462  -14.9332    0.0000 O   0  0
    7.8773  -12.1159    0.0000 C   0  0  2  0  0  0
    7.1635  -11.6987    0.0000 C   0  0
    8.5704  -12.5297    0.0000 C   0  0
    2.2393  -14.5297    0.0000 C   0  0
    7.8842  -11.2987    0.0000 C   0  0
    1.5393  -14.9366    0.0000 C   0  0
    2.2359  -13.7159    0.0000 O   0  0
    8.5842  -10.8918    0.0000 C   0  0
    7.1773  -10.8987    0.0000 C   0  0
    8.5807  -10.0780    0.0000 C   0  0
    7.1704  -10.0884    0.0000 O   0  0
    7.8738   -9.6746    0.0000 C   0  0
    7.8704   -8.8691    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  6
  7 15  1  0
  9 16  1  0
 13 17  1  0
 13 18  1  0
 13 19  1  1
 16 20  1  1
 17 21  1  0
 17 22  1  1
 18 23  1  0
 20 24  1  0
 21 25  1  1
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 28 30  2  0
 29 31  1  0
 30 32  1  0
 32 33  2  0
  8 14  1  0
 11 16  1  0
 15 17  1  0
 21 23  1  0
 31 32  1  0
M  END
> <Source_Id>
C08867

> <Synonyms>
Hellebrigenin 3-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hellebrigenin 3-acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=COC(=O)C=C5

> <MMDid>
5872

> <Molecular_Formula>
C26H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.230455

$$$$

  SciTegic01210910582D

 51 57  0  0  0  0            999 V2000
    1.8708  -15.1458    0.0000 C   0  0  2  0  0  0
    1.1748  -14.7187    0.0000 O   0  0
    1.8558  -15.9618    0.0000 C   0  0  1  0  0  0
    0.4578  -15.1111    0.0000 C   0  0  1  0  0  0
    1.1358  -16.3558    0.0000 C   0  0  2  0  0  0
    2.5612  -16.3914    0.0000 O   0  0
    0.4368  -15.9305    0.0000 C   0  0  2  0  0  0
   -0.2382  -14.6840    0.0000 C   0  0
    1.1179  -17.1735    0.0000 O   0  0
   -0.2741  -16.3194    0.0000 O   0  0
    4.7208  -13.5333    0.0000 C   0  0  1  0  0  0
    4.7165  -14.3494    0.0000 C   0  0  1  0  0  0
    4.0197  -13.1201    0.0000 O   0  0
    4.0053  -14.7488    0.0000 C   0  0  1  0  0  0
    5.4205  -14.7645    0.0000 O   0  0
    3.3085  -13.5194    0.0000 C   0  0  2  0  0  0
    3.3025  -14.3384    0.0000 C   0  0  2  0  0  0
    3.9992  -15.5678    0.0000 O   0  0
    2.6027  -13.1072    0.0000 C   0  0
    2.5913  -14.7377    0.0000 O   0  0
    7.5648  -11.9009    0.0000 C   0  0  2  0  0  0
    8.2717  -11.4940    0.0000 C   0  0  2  0  0  0
    7.5613  -12.7147    0.0000 C   0  0  1  0  0  0
    6.8544  -11.4905    0.0000 C   0  0
    7.5544  -11.0836    0.0000 C   0  0
    8.9717  -11.9078    0.0000 C   0  0  2  0  0  0
    8.2786  -10.6802    0.0000 C   0  0
    6.8544  -13.1250    0.0000 C   0  0
    8.2648  -13.1284    0.0000 C   0  0
    7.5510  -13.5284    0.0000 O   0  0
    6.1475  -11.9009    0.0000 C   0  0
    6.8441  -10.6733    0.0000 O   0  0
    9.6751  -11.5043    0.0000 C   0  0  2  0  0  0
    8.9717  -12.7216    0.0000 C   0  0
    8.9855  -10.2767    0.0000 C   0  0
    6.1475  -12.7147    0.0000 C   0  0  2  0  0  0
    9.6855  -10.6905    0.0000 C   0  0  2  0  0  0
   11.0855  -11.5216    0.0000 C   0  0
    9.6682  -12.3147    0.0000 O   0  0
    5.4406  -13.1250    0.0000 O   0  0
   10.3992  -10.2940    0.0000 C   0  0  2  0  0  0
    9.6820   -9.8733    0.0000 C   0  0
   11.0958  -10.7078    0.0000 C   0  0
   10.4061   -9.4733    0.0000 C   0  0
   11.1096   -9.0629    0.0000 C   0  0
    9.6924   -9.0698    0.0000 C   0  0
   11.1061   -8.2457    0.0000 C   0  0
    9.6889   -8.2526    0.0000 O   0  0
   10.3958   -7.8388    0.0000 C   0  0
   10.3924   -7.0284    0.0000 O   0  0
   -0.9634  -15.0772    0.0000 O   0  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
 16 17  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  1
 22 26  1  0
 22 27  1  1
 23 28  1  0
 23 29  1  0
 23 30  1  1
 24 31  1  0
 25 32  2  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 28 36  1  0
 33 37  1  0
 33 38  1  0
 33 39  1  1
 36 40  1  1
 37 41  1  0
 37 42  1  1
 38 43  1  0
 41 44  1  1
 44 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 49 50  2  0
 29 34  1  0
 31 36  1  0
 35 37  1  0
 41 43  1  0
 48 49  1  0
 11 12  1  0
 11 40  1  1
  1 20  1  1
 11 13  1  0
  8 51  1  0
M  END
> <Source_Id>
C08868

> <Synonyms>
Hellebrin
 Hellebrigenin 3-O-glucosylrhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hellebrin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
5873

> <Molecular_Formula>
C36H52O15

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.330625

$$$$

  SciTegic01210910582D

 38 43  0  0  0  0            999 V2000
    2.3708  -14.7458    0.0000 C   0  0  1  0  0  0
    2.3884  -15.5586    0.0000 C   0  0
    1.6597  -14.3533    0.0000 O   0  0
    1.6894  -15.9798    0.0000 C   0  0  1  0  0  0
    0.9644  -14.7724    0.0000 C   0  0  1  0  0  0
    0.9782  -15.5831    0.0000 C   0  0  1  0  0  0
    1.7069  -16.7925    0.0000 O   0  0
    0.2562  -14.3814    0.0000 C   0  0
    0.2829  -16.0063    0.0000 O   0  0
    5.1966  -13.1171    0.0000 C   0  0  2  0  0  0
    5.9034  -12.7178    0.0000 C   0  0  2  0  0  0
    5.1931  -13.9309    0.0000 C   0  0  1  0  0  0
    4.4924  -12.7143    0.0000 C   0  0
    5.1897  -12.3068    0.0000 C   0  0
    6.6035  -13.1275    0.0000 C   0  0  2  0  0  0
    5.9103  -11.9109    0.0000 C   0  0
    4.4924  -14.3419    0.0000 C   0  0
    5.8966  -14.3419    0.0000 C   0  0
    5.1862  -14.7413    0.0000 O   0  0
    3.7923  -13.1171    0.0000 C   0  0
    4.4786  -11.9040    0.0000 O   0  0
    7.3035  -12.7247    0.0000 C   0  0  2  0  0  0
    6.6035  -13.9378    0.0000 C   0  0
    6.6172  -11.5068    0.0000 C   0  0
    3.7923  -13.9309    0.0000 C   0  0  2  0  0  0
    7.3138  -11.9212    0.0000 C   0  0  2  0  0  0
    8.6992  -12.7419    0.0000 C   0  0
    7.2966  -13.5350    0.0000 O   0  0
    3.0862  -14.3419    0.0000 O   0  0
    8.0138  -11.5240    0.0000 C   0  0  2  0  0  0
    7.3069  -11.1074    0.0000 C   0  0
    8.7096  -11.9385    0.0000 C   0  0
    8.0241  -10.7068    0.0000 C   0  0
    7.7751   -9.9344    0.0000 C   0  0
    8.8310  -10.7068    0.0000 C   0  0
    8.4276   -9.4626    0.0000 O   0  0
    9.0862   -9.9344    0.0000 C   0  0
    9.8586   -9.6826    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  1
  6  9  1  6
  5  6  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  1  0
 11 16  1  1
 12 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  1  6
 16 24  1  0
 17 25  1  0
 22 26  1  0
 22 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  0
 26 31  1  1
 27 32  1  0
 30 33  1  1
 33 34  1  0
 33 35  2  0
 34 36  1  0
 35 37  1  0
 37 38  2  0
 18 23  1  0
 20 25  1  0
 24 26  1  0
 30 32  1  0
 36 37  1  0
  1  2  1  0
  1 29  1  1
M  END
> <Source_Id>
C08869

> <Synonyms>
Helveticoside
 Strophanthidin 3-O-beta-D-digitoxoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helveticoside

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6

> <MMDid>
5874

> <Molecular_Formula>
C29H42O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.282885

$$$$

  SciTegic01210910582D

 40 47  0  0  0  0            999 V2000
    6.5862  -13.1211    0.0000 C   0  0  2  0  0  0
    5.8862  -12.7039    0.0000 C   0  0  1  0  0  0
    7.2931  -12.7280    0.0000 C   0  0  2  0  0  0
    6.5759  -13.9349    0.0000 C   0  0  1  0  0  0
    7.2862  -13.5280    0.0000 O   0  0
    5.1759  -13.1004    0.0000 C   0  0  2  0  0  0
    5.9000  -11.8901    0.0000 C   0  0  1  0  0  0
    7.3103  -11.9177    0.0000 C   0  0  2  0  0  0
    8.6966  -12.7522    0.0000 C   0  0
    7.8724  -13.3004    0.0000 O   0  0
    5.8621  -14.3315    0.0000 C   0  0
    5.1655  -13.9142    0.0000 C   0  0  1  0  0  0
    4.4759  -12.6866    0.0000 C   0  0
    5.1690  -12.2797    0.0000 C   0  0
    6.6138  -11.4970    0.0000 C   0  0
    5.2034  -11.4694    0.0000 O   0  0
    8.0172  -11.5246    0.0000 C   0  0  2  0  0  0
    7.3035  -11.0970    0.0000 C   0  0
    8.7138  -11.9453    0.0000 C   0  0
    4.4621  -14.3142    0.0000 C   0  0
    3.7690  -13.0866    0.0000 C   0  0  2  0  0  0
    6.6310  -10.6832    0.0000 O   0  0
    8.0345  -10.7108    0.0000 C   0  0
    3.7621  -13.9004    0.0000 C   0  0  2  0  0  0
    3.0586  -12.6763    0.0000 O   0  0
    8.8448  -10.7108    0.0000 C   0  0
    7.7828   -9.9384    0.0000 C   0  0
    3.0517  -14.3073    0.0000 O   0  0
    2.3517  -13.0797    0.0000 C   0  0  2  0  0  0
    9.1000   -9.9384    0.0000 C   0  0
    8.4379   -9.4590    0.0000 O   0  0
    2.3483  -13.8970    0.0000 C   0  0  1  0  0  0
    1.6483  -12.6728    0.0000 C   0  0
    2.3448  -12.2659    0.0000 O   0  0
    9.8759   -9.6866    0.0000 O   0  0
    1.6483  -14.3073    0.0000 O   0  0
    0.9345  -13.0797    0.0000 C   0  0
    1.6483  -11.8556    0.0000 O   0  0
    0.9345  -13.8970    0.0000 C   0  0  1  0  0  0
    0.2310  -14.3073    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  1
  9 19  1  0
 12 20  1  1
 21 13  1  6
 15 22  2  0
 17 23  1  1
 24 20  1  1
 21 25  1  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 32 28  1  6
 29 33  1  0
 29 34  1  1
 30 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  2  0
 36 39  1  0
 39 40  1  6
  4  5  1  1
  8 15  1  0
 11 12  1  0
 17 19  1  0
 21 24  1  0
 29 32  1  0
 30 31  1  0
 37 39  1  0
M  END
> <Source_Id>
C08870

> <Synonyms>
Labriformidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Labriformidin

> <Canonical_Smiles>
C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@H](C[C@H]3O[C@@H]2O1)C[C@@H]5O[C@]56[C@@H]4[C@H](O)C(=O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8

> <MMDid>
5875

> <Molecular_Formula>
C29H36O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.225765

$$$$

  SciTegic01210910582D

 43 51  0  0  0  0            999 V2000
    6.5820  -13.1250    0.0000 C   0  0  2  0  0  0
    5.8820  -12.7078    0.0000 C   0  0  1  0  0  0
    7.2924  -12.7353    0.0000 C   0  0  2  0  0  0
    6.5751  -13.9388    0.0000 C   0  0  1  0  0  0
    7.2820  -13.5319    0.0000 O   0  0
    5.1751  -13.1043    0.0000 C   0  0  2  0  0  0
    5.8992  -11.8940    0.0000 C   0  0  1  0  0  0
    7.3061  -11.9216    0.0000 C   0  0  2  0  0  0
    8.7027  -12.7629    0.0000 C   0  0
    5.8613  -14.3353    0.0000 C   0  0
    5.1613  -13.9181    0.0000 C   0  0  1  0  0  0
    4.4717  -12.6905    0.0000 C   0  0
    5.1648  -12.2836    0.0000 C   0  0
    6.6130  -11.5009    0.0000 C   0  0
    5.1992  -11.4733    0.0000 O   0  0
    8.0199  -11.5284    0.0000 C   0  0  2  0  0  0
    7.2992  -11.1009    0.0000 C   0  0
    8.7199  -11.9422    0.0000 C   0  0
    4.4579  -14.3181    0.0000 C   0  0
    3.7648  -13.0905    0.0000 C   0  0  2  0  0  0
    6.6268  -10.6871    0.0000 O   0  0
    8.0337  -10.7112    0.0000 C   0  0
    3.7579  -13.9043    0.0000 C   0  0  2  0  0  0
    3.0579  -12.6802    0.0000 O   0  0
    8.8475  -10.7078    0.0000 C   0  0
    7.7855   -9.9388    0.0000 C   0  0
    3.0510  -14.3112    0.0000 O   0  0
    2.3475  -13.0836    0.0000 C   0  0  2  0  0  0
    9.0992   -9.9353    0.0000 C   0  0
    8.4406   -9.4629    0.0000 O   0  0
    2.3441  -13.9009    0.0000 C   0  0  1  0  0  0
    1.6441  -12.6802    0.0000 C   0  0  3  0  0  0
    1.6268  -13.4905    0.0000 O   0  0
    9.8751   -9.6871    0.0000 O   0  0
    1.6441  -14.3112    0.0000 O   0  0
    0.9337  -13.0836    0.0000 C   0  0
    1.0337  -12.1388    0.0000 N   0  0
    2.3441  -12.2698    0.0000 S   0  0
    0.9337  -13.9009    0.0000 C   0  0  1  0  0  0
    1.3613  -11.3940    0.0000 C   0  0
    2.1682  -11.4733    0.0000 C   0  0
    0.2268  -14.3112    0.0000 C   0  0
    8.0042  -13.1458    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  7 15  1  6
  8 16  1  0
  8 17  1  1
  9 18  1  0
 11 19  1  1
 20 12  1  6
 14 21  2  0
 16 22  1  1
 23 19  1  1
 20 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 27  1  6
 28 32  1  0
 28 33  1  1
 29 34  2  0
 31 35  1  0
 32 36  1  0
 32 37  1  4
 32 38  1  0
 35 39  1  0
 37 40  2  0
 38 41  1  0
 39 42  1  6
  4  5  1  1
  8 14  1  0
 10 11  1  0
 16 18  1  0
 20 23  1  0
 28 31  1  0
 29 30  1  0
 36 39  1  0
 40 41  1  0
  3 43  1  1
  1  2  1  0
M  END
> <Source_Id>
C08871

> <Synonyms>
Labriformin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Labriformin

> <Canonical_Smiles>
C[C@@H]1CC2(SCC=N2)[C@]3(O)O[C@@H]4C[C@@]5(C)[C@H](C[C@H]4O[C@@H]3O1)C[C@@H]6O[C@]67[C@@H]5[C@H](O)C(=O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9

> <MMDid>
5876

> <Molecular_Formula>
C31H39NO10S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
617.22947

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    6.4639  -13.1932    0.0000 C   0  0  1  0  0  0
    6.4605  -14.0070    0.0000 C   0  0  2  0  0  0
    7.1708  -12.7863    0.0000 C   0  0  2  0  0  0
    5.7605  -12.7829    0.0000 C   0  0
    6.4570  -12.3760    0.0000 C   0  0
    7.1639  -14.4208    0.0000 C   0  0
    5.7605  -14.4174    0.0000 C   0  0
    6.4536  -14.8208    0.0000 O   0  0
    7.8777  -13.2001    0.0000 C   0  0  1  0  0  0
    7.1777  -11.9725    0.0000 C   0  0
    5.0467  -13.1932    0.0000 C   0  0
    5.7467  -11.9656    0.0000 O   0  0
    7.8777  -14.0139    0.0000 C   0  0
    5.0467  -14.0070    0.0000 C   0  0  2  0  0  0
    7.1570  -15.2242    0.0000 C   0  0
    8.5811  -12.7967    0.0000 C   0  0  2  0  0  0
    7.8915  -11.5691    0.0000 C   0  0
    4.3432  -14.4174    0.0000 O   0  0
    7.1570  -16.0415    0.0000 C   0  0
    7.8639  -14.8174    0.0000 O   0  0
    8.5915  -11.9829    0.0000 C   0  0  2  0  0  0
    9.9846  -12.8139    0.0000 C   0  0
    8.5742  -13.6070    0.0000 O   0  0
    3.6363  -14.0070    0.0000 C   0  0
    9.2984  -11.5863    0.0000 C   0  0  2  0  0  0
    8.5846  -11.1656    0.0000 C   0  0
    9.9949  -12.0001    0.0000 C   0  0
    2.9294  -14.4174    0.0000 C   0  0  1  0  0  0
    3.6363  -13.1932    0.0000 O   0  0
    9.3053  -10.7656    0.0000 C   0  0
    2.2225  -14.0070    0.0000 C   0  0  1  0  0  0
    2.9260  -15.2346    0.0000 O   0  0
   10.0087  -10.3553    0.0000 C   0  0
    8.5984  -10.3622    0.0000 C   0  0
    1.5191  -14.4174    0.0000 C   0  0  2  0  0  0
    2.2191  -13.1932    0.0000 O   0  0
   10.0053   -9.5380    0.0000 C   0  0
    8.5915   -9.5449    0.0000 O   0  0
    0.8156  -14.0070    0.0000 C   0  0  2  0  0  0
    1.5156  -15.2346    0.0000 O   0  0
    9.2984   -9.1311    0.0000 C   0  0
    0.1128  -14.4174    0.0000 C   0  0
    0.8087  -13.1932    0.0000 O   0  0
    9.2915   -8.3258    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  1
 15 19  1  0
 15 20  2  0
 16 21  1  0
 16 22  1  0
 16 23  1  1
 18 24  1  0
 21 25  1  0
 21 26  1  1
 22 27  1  0
 24 28  1  0
 24 29  2  0
 25 30  1  1
 28 31  1  0
 28 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 31 36  1  1
 33 37  2  0
 34 38  1  0
 35 39  1  0
 35 40  1  1
 37 41  1  0
 39 42  1  0
 39 43  1  6
 41 44  2  0
  9 13  1  6
 11 14  1  0
 17 21  1  0
 25 27  1  0
 38 41  1  0
M  END
> <Source_Id>
C08872

> <Synonyms>
Lanceotoxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lanceotoxin A

> <Canonical_Smiles>
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(=O)C)C5=COC(=O)C=C5

> <MMDid>
5877

> <Molecular_Formula>
C32H44O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.28328

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    2.9333  -14.3250    0.0000 C   0  0  1  0  0  0
    2.9543  -15.1438    0.0000 C   0  0  1  0  0  0
    2.2160  -13.9333    0.0000 O   0  0
    2.2550  -15.5693    0.0000 C   0  0  1  0  0  0
    3.6716  -15.5354    0.0000 O   0  0
    1.5180  -14.3635    0.0000 C   0  0  2  0  0  0
    1.5376  -15.1777    0.0000 C   0  0  2  0  0  0
    2.2776  -16.3852    0.0000 O   0  0
    0.8007  -13.9719    0.0000 C   0  0
    0.8430  -15.6018    0.0000 O   0  0
    5.7725  -12.6922    0.0000 C   0  0  1  0  0  0
    5.7691  -13.5095    0.0000 C   0  0  1  0  0  0
    6.4794  -12.2888    0.0000 C   0  0  2  0  0  0
    5.0691  -12.2853    0.0000 C   0  0
    5.7656  -11.8784    0.0000 C   0  0
    5.0691  -13.9198    0.0000 C   0  0
    6.4725  -13.9233    0.0000 C   0  0
    5.7622  -14.3233    0.0000 O   0  0
    7.1829  -12.7026    0.0000 C   0  0  1  0  0  0
    6.4863  -11.4750    0.0000 C   0  0
    4.3587  -12.6922    0.0000 C   0  0
    5.0587  -11.4681    0.0000 O   0  0
    4.3587  -13.5095    0.0000 C   0  0  2  0  0  0
    7.1829  -13.5164    0.0000 C   0  0
    6.4656  -14.7267    0.0000 C   0  0
    7.8898  -12.2991    0.0000 C   0  0  2  0  0  0
    7.1967  -11.0716    0.0000 C   0  0
    3.6518  -13.9198    0.0000 O   0  0
    6.4691  -15.5440    0.0000 C   0  0
    7.1691  -14.3198    0.0000 O   0  0
    7.9001  -11.4853    0.0000 C   0  0  2  0  0  0
    9.2932  -12.3164    0.0000 C   0  0
    7.8829  -13.1095    0.0000 O   0  0
    8.6070  -11.0888    0.0000 C   0  0  2  0  0  0
    7.8967  -10.6681    0.0000 C   0  0
    9.3036  -11.5026    0.0000 C   0  0
    8.6174  -10.2681    0.0000 C   0  0
    9.3208   -9.8578    0.0000 C   0  0
    7.9070   -9.8647    0.0000 C   0  0
    9.3139   -9.0405    0.0000 C   0  0
    7.9036   -9.0474    0.0000 O   0  0
    8.6070   -8.6336    0.0000 C   0  0
    8.6036   -7.8169    0.0000 O   0  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
  6  7  1  0
  1  2  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 23 28  1  1
 25 29  1  0
 25 30  2  0
 26 31  1  0
 26 32  1  0
 26 33  1  1
 31 34  1  0
 31 35  1  1
 32 36  1  0
 34 37  1  1
 37 38  1  0
 37 39  2  0
 38 40  2  0
 39 41  1  0
 40 42  1  0
 42 43  2  0
 19 24  1  6
 21 23  1  0
 27 31  1  0
 34 36  1  0
 41 42  1  0
  1 28  1  1
  1  3  1  0
M  END
> <Source_Id>
C08873

> <Synonyms>
Lanceotoxin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lanceotoxin B

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(=O)C)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5878

> <Molecular_Formula>
C32H44O11

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.288365

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
    2.3625  -14.5458    0.0000 C   0  0  1  0  0  0
    2.3368  -15.3597    0.0000 C   0  0  1  0  0  0
    1.6680  -14.1149    0.0000 O   0  0
    1.6197  -15.7447    0.0000 C   0  0  1  0  0  0
    3.0312  -15.7907    0.0000 O   0  0
    0.9480  -14.4980    0.0000 C   0  0  2  0  0  0
    0.9252  -15.3138    0.0000 C   0  0  2  0  0  0
    1.5904  -16.5646    0.0000 O   0  0
    0.2564  -14.0690    0.0000 C   0  0
    0.2045  -15.7046    0.0000 O   0  0
    7.3189  -12.5189    0.0000 C   0  0  2  0  0  0
    6.6154  -12.9223    0.0000 C   0  0  1  0  0  0
    7.3292  -11.7051    0.0000 C   0  0  1  0  0  0
    8.7258  -12.5361    0.0000 C   0  0
    7.3120  -13.3326    0.0000 O   0  0
    5.9120  -12.5085    0.0000 C   0  0  1  0  0  0
    6.6154  -13.7361    0.0000 C   0  0
    8.0361  -11.3085    0.0000 C   0  0  2  0  0  0
    6.6258  -11.2947    0.0000 C   0  0
    7.3223  -10.8913    0.0000 C   0  0
    8.7361  -11.7223    0.0000 C   0  0
    5.2016  -12.9154    0.0000 C   0  0  2  0  0  0
    5.9189  -11.6947    0.0000 C   0  0  1  0  0  0
    5.9051  -14.1430    0.0000 C   0  0
    8.0464  -10.4947    0.0000 C   0  0
    5.1982  -13.7327    0.0000 C   0  0  2  0  0  0
    4.4982  -12.5051    0.0000 C   0  0
    5.1947  -12.0982    0.0000 C   0  0
    5.2120  -11.2809    0.0000 O   0  0
    8.8568  -10.4947    0.0000 C   0  0
    7.7947   -9.7223    0.0000 C   0  0
    4.4982  -14.1395    0.0000 C   0  0
    5.1878  -14.5430    0.0000 O   0  0
    3.7878  -12.9154    0.0000 C   0  0
    9.1120   -9.7223    0.0000 C   0  0
    8.4499   -9.2430    0.0000 O   0  0
    3.7878  -13.7327    0.0000 C   0  0  2  0  0  0
    9.8878   -9.4706    0.0000 O   0  0
    3.0809  -14.1395    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 16 12  1  1
 12 17  1  6
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  6
 25 30  2  0
 25 31  1  0
 26 32  1  0
 26 33  1  1
 27 34  1  0
 30 35  1  0
 31 36  1  0
 32 37  1  0
 35 38  2  0
 37 39  1  1
 18 21  1  0
 19 23  1  0
 24 26  1  0
 34 37  1  0
 35 36  1  0
  7 10  1  1
  1 39  1  1
M  END
> <Source_Id>
C08874

> <Synonyms>
Lokundjoside
 Bipindogenin 3-O-alpha-L-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lokundjoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5879

> <Molecular_Formula>
C29H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.29345

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    2.7000  -14.5458    0.0000 C   0  0  1  0  0  0
    2.6984  -15.3603    0.0000 C   0  0  1  0  0  0
    1.9931  -14.1357    0.0000 O   0  0
    1.9929  -15.7662    0.0000 C   0  0  2  0  0  0
    3.4053  -15.7704    0.0000 O   0  0
    1.2847  -14.5399    0.0000 C   0  0  1  0  0  0
    1.2844  -15.3590    0.0000 C   0  0  2  0  0  0
    1.9879  -16.5865    0.0000 O   0  0
    0.5791  -14.1345    0.0000 C   0  0
    0.5742  -15.7662    0.0000 O   0  0
    1.2824  -16.9925    0.0000 C   0  0
    7.6556  -12.5169    0.0000 C   0  0  2  0  0  0
    6.9522  -12.9204    0.0000 C   0  0  1  0  0  0
    7.6659  -11.7031    0.0000 C   0  0  1  0  0  0
    9.0659  -12.5342    0.0000 C   0  0
    7.6487  -13.3307    0.0000 O   0  0
    6.2522  -12.5066    0.0000 C   0  0  1  0  0  0
    6.9522  -13.7342    0.0000 C   0  0
    8.3728  -11.3066    0.0000 C   0  0  2  0  0  0
    6.9660  -11.2928    0.0000 C   0  0  1  0  0  0
    7.6625  -10.8893    0.0000 C   0  0
    9.0763  -11.7204    0.0000 C   0  0
    5.5384  -12.9135    0.0000 C   0  0  2  0  0  0
    6.2591  -11.6928    0.0000 C   0  0
    6.2453  -14.1411    0.0000 C   0  0
    8.3832  -10.4928    0.0000 C   0  0
    6.9625  -10.4721    0.0000 O   0  0
    5.5349  -13.7307    0.0000 C   0  0  2  0  0  0
    4.8349  -12.5031    0.0000 C   0  0
    5.5315  -12.0962    0.0000 C   0  0
    5.5522  -11.2790    0.0000 O   0  0
    9.1970  -10.4928    0.0000 C   0  0
    8.1349   -9.7204    0.0000 C   0  0
    4.8349  -14.1376    0.0000 C   0  0
    4.1280  -12.9135    0.0000 C   0  0
    9.4487   -9.7204    0.0000 C   0  0
    8.7901   -9.2411    0.0000 O   0  0
    4.1280  -13.7307    0.0000 C   0  0  2  0  0  0
   10.2246   -9.4686    0.0000 O   0  0
    3.4177  -14.1376    0.0000 O   0  0
  7 10  1  1
  8 11  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  1
 13 17  1  0
 13 18  1  6
 14 19  1  0
 14 20  1  0
 14 21  1  1
 15 22  1  0
 17 23  1  0
 17 24  1  1
 18 25  1  0
 19 26  1  1
 20 27  1  1
 23 28  1  0
 23 29  1  0
 23 30  1  1
 24 31  2  0
 26 32  2  0
 26 33  1  0
 28 34  1  6
 29 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 36 39  2  0
 38 40  1  1
 19 22  1  0
 20 24  1  0
 25 28  1  0
 35 38  1  0
 36 37  1  0
  1 40  1  1
  6  9  1  1
M  END
> <Source_Id>
C08875

> <Synonyms>
Musaroside
 Sarmutogenin 3-O-beta-D-digitaloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Musaroside

> <Canonical_Smiles>
CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C(=O)[C@@H](O)[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@@H]1O

> <MMDid>
5880

> <Molecular_Formula>
C30H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.29345

$$$$

  SciTegic01210910582D

 38 43  0  0  0  0            999 V2000
   13.5666  -15.9333    0.0000 C   0  0  1  0  0  0
   13.5768  -16.7476    0.0000 C   0  0  2  0  0  0
   12.8540  -15.5332    0.0000 O   0  0
   12.8771  -17.1636    0.0000 C   0  0  1  0  0  0
   14.2894  -17.1477    0.0000 O   0  0
   12.1544  -15.9492    0.0000 C   0  0  2  0  0  0
   12.1628  -16.7666    0.0000 C   0  0  2  0  0  0
   12.8838  -17.9840    0.0000 O   0  0
   11.4401  -15.5522    0.0000 C   0  0
   11.4614  -17.1856    0.0000 O   0  0
   12.1842  -18.3999    0.0000 C   0  0
   17.2026  -14.0901    0.0000 C   0  0  2  0  0  0
   17.2095  -13.2763    0.0000 C   0  0
   16.4888  -14.4970    0.0000 C   0  0  2  0  0  0
   17.9026  -14.5039    0.0000 C   0  0  2  0  0  0
   17.9129  -12.8728    0.0000 C   0  0
   16.4853  -15.3142    0.0000 C   0  0  1  0  0  0
   15.7853  -14.0901    0.0000 C   0  0
   16.4819  -13.6797    0.0000 C   0  0
   18.6060  -14.1004    0.0000 C   0  0  2  0  0  0
   17.9026  -15.3211    0.0000 C   0  0
   18.6164  -13.2901    0.0000 C   0  0  1  0  0  0
   15.7853  -15.7211    0.0000 C   0  0
   17.1957  -15.7246    0.0000 C   0  0
   15.0784  -14.4970    0.0000 C   0  0
   20.0164  -14.1177    0.0000 C   0  0
   18.5991  -14.9142    0.0000 O   0  0
   19.3233  -12.8901    0.0000 C   0  0  2  0  0  0
   18.6129  -12.4728    0.0000 C   0  0
   15.0784  -15.3142    0.0000 C   0  0  2  0  0  0
   20.0267  -13.3073    0.0000 C   0  0
   19.3198  -12.0728    0.0000 C   0  0
   14.3681  -15.7211    0.0000 O   0  0
   20.1336  -12.0728    0.0000 C   0  0
   19.0716  -11.3004    0.0000 C   0  0
   20.3888  -11.3004    0.0000 C   0  0
   19.7267  -10.8211    0.0000 O   0  0
   21.1647  -11.0487    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
 12 13  1  1
 12 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 15 21  1  6
 16 22  1  0
 17 23  1  6
 17 24  1  0
 18 25  1  0
 20 26  1  0
 20 27  1  1
 22 28  1  0
 22 29  1  1
 23 30  1  0
 26 31  1  0
 28 32  1  1
 30 33  1  1
 32 34  2  0
 32 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 20 22  1  0
 21 24  1  0
 25 30  1  0
 28 31  1  0
 36 37  1  0
  8 11  1  0
  1 33  1  1
M  END
> <Source_Id>
C08876

> <Synonyms>
Neriifolin
 Digitoxigenin 3-(alpha-L-thevetoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neriifolin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O

> <MMDid>
5881

> <Molecular_Formula>
C30H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.31927

$$$$

  SciTegic01210910582D

 38 43  0  0  0  0            999 V2000
    2.3695  -14.5359    0.0000 C   0  0  1  0  0  0
    2.3704  -15.3473    0.0000 C   0  0  1  0  0  0
    1.6653  -14.1280    0.0000 O   0  0
    1.6652  -15.7538    0.0000 C   0  0  1  0  0  0
    3.0716  -15.7534    0.0000 O   0  0
    0.9631  -14.5363    0.0000 C   0  0  2  0  0  0
    0.9610  -15.3460    0.0000 C   0  0  2  0  0  0
    1.6643  -16.5682    0.0000 O   0  0
    0.2589  -14.1284    0.0000 C   0  0
    0.2588  -15.7542    0.0000 O   0  0
    7.3051  -12.5156    0.0000 C   0  0  2  0  0  0
    6.6051  -12.9156    0.0000 C   0  0  1  0  0  0
    7.3154  -11.7087    0.0000 C   0  0  1  0  0  0
    8.7085  -12.5329    0.0000 C   0  0
    7.2982  -13.3260    0.0000 O   0  0
    5.9085  -12.5053    0.0000 C   0  0  1  0  0  0
    6.6051  -13.7294    0.0000 C   0  0
    8.0154  -11.3087    0.0000 C   0  0  2  0  0  0
    6.6189  -11.2949    0.0000 C   0  0
    7.3120  -10.8949    0.0000 C   0  0
    8.7189  -11.7260    0.0000 C   0  0
    5.1982  -12.9087    0.0000 C   0  0  2  0  0  0
    5.9154  -11.6949    0.0000 C   0  0  1  0  0  0
    5.9016  -14.1329    0.0000 C   0  0
    8.0258  -10.4984    0.0000 C   0  0
    5.1947  -13.7225    0.0000 C   0  0  2  0  0  0
    4.4982  -12.5018    0.0000 C   0  0
    5.1913  -12.0949    0.0000 C   0  0
    5.2120  -11.2811    0.0000 O   0  0
    8.8361  -10.4984    0.0000 C   0  0
    7.7809   -9.7329    0.0000 C   0  0
    4.4982  -14.1294    0.0000 C   0  0
    3.7982  -12.9087    0.0000 C   0  0
    9.0878   -9.7329    0.0000 C   0  0
    8.4326   -9.2570    0.0000 O   0  0
    3.7982  -13.7225    0.0000 C   0  0  2  0  0  0
    9.8602   -9.4811    0.0000 O   0  0
    3.0878  -14.1294    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 16 12  1  1
 12 17  1  6
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  1
 22 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  6
 25 30  2  0
 25 31  1  0
 26 32  1  6
 27 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 34 37  2  0
 36 38  1  1
 18 21  1  0
 19 23  1  0
 24 26  1  0
 33 36  1  0
 34 35  1  0
  7 10  1  1
  1 38  1  1
M  END
> <Source_Id>
C08877

> <Synonyms>
Rhodexin A
 Sarmentogenin 3-O-alpha-L-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodexin A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5882

> <Molecular_Formula>
C29H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.298535

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    2.3594  -14.5447    0.0000 C   0  0  1  0  0  0
    2.3575  -15.3591    0.0000 C   0  0  1  0  0  0
    1.6527  -14.1342    0.0000 O   0  0
    1.6502  -15.7677    0.0000 C   0  0  1  0  0  0
    3.0642  -15.7695    0.0000 O   0  0
    0.9454  -14.5429    0.0000 C   0  0  2  0  0  0
    0.9434  -15.3573    0.0000 C   0  0  1  0  0  0
    1.6495  -16.5868    0.0000 O   0  0
    0.2387  -14.1325    0.0000 C   0  0
    0.2343  -15.7689    0.0000 O   0  0
    5.1980  -12.9159    0.0000 C   0  0  2  0  0  0
    5.9083  -12.5125    0.0000 C   0  0  2  0  0  0
    5.1945  -13.7332    0.0000 C   0  0  2  0  0  0
    4.4945  -12.5091    0.0000 C   0  0
    5.1911  -12.0987    0.0000 C   0  0
    6.6117  -12.9228    0.0000 C   0  0  2  0  0  0
    5.9152  -11.6953    0.0000 C   0  0  1  0  0  0
    5.9014  -14.1435    0.0000 C   0  0
    4.4945  -14.1401    0.0000 C   0  0
    5.1876  -14.5470    0.0000 O   0  0
    3.7876  -12.9159    0.0000 C   0  0
    4.4807  -11.6918    0.0000 O   0  0
    7.3152  -12.5194    0.0000 C   0  0  2  0  0  0
    6.6117  -13.7401    0.0000 C   0  0
    6.6255  -11.2953    0.0000 C   0  0
    5.2083  -11.2815    0.0000 O   0  0
    3.7876  -13.7332    0.0000 C   0  0  2  0  0  0
    7.3255  -11.7091    0.0000 C   0  0  2  0  0  0
    8.7221  -12.5366    0.0000 C   0  0
    7.3083  -13.3332    0.0000 O   0  0
    3.0773  -14.1401    0.0000 O   0  0
    8.0324  -11.3125    0.0000 C   0  0  2  0  0  0
    7.3186  -10.8918    0.0000 C   0  0
    8.7324  -11.7263    0.0000 C   0  0
    8.0428  -10.4953    0.0000 C   0  0
    7.7911   -9.7228    0.0000 C   0  0
    8.8531  -10.4953    0.0000 C   0  0
    8.4462   -9.2435    0.0000 O   0  0
    9.1083   -9.7228    0.0000 C   0  0
    9.8842   -9.4711    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  6
 12 11  1  1
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  1  6
 17 25  1  0
 17 26  1  6
 19 27  1  0
 23 28  1  0
 23 29  1  0
 23 30  1  1
 27 31  1  1
 28 32  1  0
 28 33  1  1
 29 34  1  0
 32 35  1  1
 35 36  1  0
 35 37  2  0
 36 38  1  0
 37 39  1  0
 39 40  2  0
 18 24  1  0
 21 27  1  0
 25 28  1  0
 32 34  1  0
 38 39  1  0
  1 31  1  1
  6  7  1  0
M  END
> <Source_Id>
C08878

> <Synonyms>
Sarmentoloside
 Sarmentologenin 3-O-(6-deoxy-alpha-L-taloside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarmentoloside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
5883

> <Molecular_Formula>
C29H44O11

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.288365

$$$$

  SciTegic01210910582D

 49 55  0  0  0  0            999 V2000
   12.7755  -17.1615    0.0000 C   0  0  2  0  0  0
   12.0683  -16.7551    0.0000 O   0  0
   12.7795  -17.9822    0.0000 C   0  0  1  0  0  0
   11.3617  -17.1659    0.0000 C   0  0  1  0  0  0
   12.0729  -18.3930    0.0000 C   0  0  2  0  0  0
   11.3623  -17.9832    0.0000 C   0  0  2  0  0  0
   10.6528  -16.7595    0.0000 C   0  0
   12.0735  -19.2068    0.0000 O   0  0
   10.6540  -18.3940    0.0000 O   0  0
   15.6061  -15.5165    0.0000 C   0  0  1  0  0  0
   15.6129  -16.3308    0.0000 C   0  0  1  0  0  0
   14.8950  -15.1136    0.0000 O   0  0
   14.9117  -16.7441    0.0000 C   0  0  1  0  0  0
   16.3239  -16.7337    0.0000 O   0  0
   14.1938  -15.5269    0.0000 C   0  0  2  0  0  0
   14.2006  -16.3413    0.0000 C   0  0  2  0  0  0
   14.9185  -17.5585    0.0000 O   0  0
   13.4809  -15.1270    0.0000 C   0  0
   13.4977  -16.7575    0.0000 O   0  0
   20.5595  -13.4856    0.0000 C   0  0  2  0  0  0
   19.8526  -13.8890    0.0000 C   0  0  1  0  0  0
   20.5664  -12.6752    0.0000 C   0  0  1  0  0  0
   21.9664  -13.5028    0.0000 C   0  0
   20.5491  -14.2994    0.0000 O   0  0
   19.1526  -13.4752    0.0000 C   0  0  1  0  0  0
   19.8526  -14.7063    0.0000 C   0  0
   21.2802  -12.2752    0.0000 C   0  0  2  0  0  0
   19.8664  -12.2614    0.0000 C   0  0
   20.5629  -11.8580    0.0000 C   0  0
   21.9767  -12.6925    0.0000 C   0  0
   18.4457  -13.8821    0.0000 C   0  0  2  0  0  0
   19.1595  -12.6614    0.0000 C   0  0
   19.1457  -15.1097    0.0000 C   0  0
   21.2871  -11.4580    0.0000 C   0  0
   18.4422  -14.6994    0.0000 C   0  0
   17.7353  -13.4752    0.0000 C   0  0
   18.4388  -13.0649    0.0000 C   0  0
   21.9905  -11.0442    0.0000 C   0  0
   20.5733  -11.0511    0.0000 C   0  0
   17.7353  -15.1063    0.0000 C   0  0
   17.0284  -13.8821    0.0000 C   0  0
   21.9871  -10.2269    0.0000 C   0  0
   20.5698  -10.2338    0.0000 O   0  0
   17.0284  -14.6994    0.0000 C   0  0  2  0  0  0
   21.2767   -9.8235    0.0000 C   0  0
   16.3216  -15.1063    0.0000 O   0  0
   21.2733   -9.0152    0.0000 O   0  0
   13.4956  -18.3918    0.0000 O   0  0
    9.9396  -17.1742    0.0000 O   0  0
 11 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  6
 15 18  1  6
 16 19  1  1
 15 16  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  1  1
  6  9  1  6
  5  6  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  1
 21 25  1  0
 21 26  1  6
 22 27  1  0
 22 28  1  0
 22 29  1  1
 23 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  0
 27 34  1  1
 31 35  1  0
 31 36  1  0
 31 37  1  1
 34 38  1  0
 34 39  2  0
 35 40  2  0
 36 41  1  0
 38 42  2  0
 39 43  1  0
 40 44  1  0
 42 45  1  0
 44 46  1  1
 45 47  2  0
 27 30  1  0
 28 32  1  0
 33 35  1  0
 41 44  1  0
 43 45  1  0
 10 46  1  1
  1 19  1  1
 10 11  1  0
  3 48  1  6
 10 12  1  0
 11 13  1  0
  7 49  1  0
M  END
> <Source_Id>
C08879

> <Synonyms>
Scillaren A
 Scillarenin 3-O-glucosylrhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scillaren A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
5884

> <Molecular_Formula>
C36H52O13

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.340795

$$$$

  SciTegic01210910582D

 44 49  0  0  0  0            999 V2000
   14.1990  -16.3431    0.0000 C   0  0  2  0  0  0
   13.4910  -15.9349    0.0000 O   0  0
   14.1928  -17.1635    0.0000 C   0  0  1  0  0  0
   12.7802  -16.3412    0.0000 C   0  0  1  0  0  0
   13.4868  -17.5684    0.0000 C   0  0  2  0  0  0
   14.8991  -17.5745    0.0000 O   0  0
   12.7805  -17.1573    0.0000 C   0  0  2  0  0  0
   12.0751  -15.9347    0.0000 C   0  0
   13.4842  -18.3828    0.0000 O   0  0
   12.0698  -17.5635    0.0000 O   0  0
   19.1533  -14.3159    0.0000 C   0  0  2  0  0  0
   18.4430  -14.7194    0.0000 C   0  0  1  0  0  0
   19.1637  -13.5022    0.0000 C   0  0  1  0  0  0
   20.5568  -14.3332    0.0000 C   0  0
   19.1464  -15.1297    0.0000 O   0  0
   17.7430  -14.3056    0.0000 C   0  0  1  0  0  0
   18.4430  -15.5332    0.0000 C   0  0
   18.4361  -13.8987    0.0000 O   0  0
   19.8706  -13.1056    0.0000 C   0  0  2  0  0  0
   18.4568  -13.0918    0.0000 C   0  0
   19.1568  -12.6849    0.0000 C   0  0
   20.5671  -13.5194    0.0000 C   0  0
   17.0361  -14.7125    0.0000 C   0  0  2  0  0  0
   17.7499  -13.4918    0.0000 C   0  0
   17.7361  -15.9401    0.0000 C   0  0  2  0  0  0
   19.8775  -12.2849    0.0000 C   0  0
   17.0326  -15.5297    0.0000 C   0  0
   16.3326  -14.3022    0.0000 C   0  0
   17.0292  -13.8953    0.0000 C   0  0
   17.7326  -16.7573    0.0000 O   0  0
   20.5809  -11.8746    0.0000 C   0  0
   19.1706  -11.8815    0.0000 C   0  0
   16.3326  -15.9366    0.0000 C   0  0
   15.6189  -14.7125    0.0000 C   0  0
   18.4361  -17.1573    0.0000 C   0  0
   20.5775  -11.0573    0.0000 C   0  0
   19.1637  -11.0642    0.0000 O   0  0
   15.6189  -15.5297    0.0000 C   0  0  2  0  0  0
   18.4395  -17.9746    0.0000 C   0  0
   19.1464  -16.7504    0.0000 O   0  0
   19.8706  -10.6539    0.0000 C   0  0
   14.9154  -15.9366    0.0000 O   0  0
   19.8637   -9.8384    0.0000 O   0  0
   11.3609  -16.3477    0.0000 O   0  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  1  0
 16 23  1  0
 16 24  1  1
 17 25  1  0
 19 26  1  1
 23 27  1  0
 23 28  1  0
 23 29  1  1
 25 30  1  1
 26 31  1  0
 26 32  2  0
 27 33  2  0
 28 34  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 35 39  1  0
 35 40  2  0
 36 41  1  0
 38 42  1  1
 41 43  2  0
 19 22  1  0
 20 24  1  0
 25 27  1  0
 34 38  1  0
 37 41  1  0
  1 42  1  1
  8 44  1  0
M  END
> <Source_Id>
C08880

> <Synonyms>
Scilliroside
 Scillirosidin 3-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scilliroside

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](CC[C@]23O)C4=COC(=O)C=C4)[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C15

> <MMDid>
5885

> <Molecular_Formula>
C32H44O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.28328

$$$$

  SciTegic01210910582D

 61 68  0  0  0  0            999 V2000
   10.7676  -17.8192    0.0000 C   0  0  2  0  0  0
   10.0649  -17.4005    0.0000 O   0  0
   10.7557  -18.6364    0.0000 C   0  0  1  0  0  0
    9.3503  -17.8026    0.0000 C   0  0  1  0  0  0
   10.0446  -19.0350    0.0000 C   0  0  2  0  0  0
   11.4651  -19.0585    0.0000 O   0  0
    9.3419  -18.6198    0.0000 C   0  0  2  0  0  0
    8.6547  -17.3736    0.0000 C   0  0
   10.0361  -19.8447    0.0000 O   0  0
    8.6273  -19.0183    0.0000 O   0  0
   13.6203  -16.1889    0.0000 C   0  0  2  0  0  0
   12.9128  -15.7717    0.0000 O   0  0
   13.6154  -17.0069    0.0000 C   0  0  1  0  0  0
   12.1989  -16.1769    0.0000 C   0  0  1  0  0  0
   12.9015  -17.4121    0.0000 C   0  0  2  0  0  0
   14.3276  -17.4255    0.0000 O   0  0
   12.1926  -16.9995    0.0000 C   0  0  2  0  0  0
   11.4977  -15.7640    0.0000 C   0  0
   12.8952  -18.2347    0.0000 O   0  0
   11.4847  -17.4014    0.0000 O   0  0
   16.4588  -14.5287    0.0000 C   0  0  1  0  0  0
   16.4652  -15.3461    0.0000 C   0  0
   15.7442  -14.1253    0.0000 O   0  0
   15.7645  -15.7603    0.0000 C   0  0  1  0  0  0
   15.0389  -14.5409    0.0000 C   0  0  1  0  0  0
   15.0499  -15.3570    0.0000 C   0  0  1  0  0  0
   15.7692  -16.5808    0.0000 O   0  0
   14.3242  -14.1374    0.0000 C   0  0
   14.3369  -15.7721    0.0000 O   0  0
   15.0571  -16.9973    0.0000 C   0  0
   19.3102  -12.8938    0.0000 C   0  0  2  0  0  0
   20.0171  -12.4869    0.0000 C   0  0  2  0  0  0
   19.3068  -13.7144    0.0000 C   0  0  2  0  0  0
   18.5999  -12.4834    0.0000 C   0  0
   19.3034  -12.0731    0.0000 C   0  0
   20.7240  -12.9007    0.0000 C   0  0  2  0  0  0
   20.0275  -11.6662    0.0000 C   0  0
   20.0137  -14.1248    0.0000 C   0  0
   18.5999  -14.1213    0.0000 C   0  0
   19.2965  -14.5248    0.0000 O   0  0
   17.8896  -12.8938    0.0000 C   0  0
   18.5896  -11.6627    0.0000 O   0  0
   21.4275  -12.4972    0.0000 C   0  0  2  0  0  0
   20.7240  -13.7179    0.0000 C   0  0
   20.7344  -11.2696    0.0000 C   0  0
   17.8896  -13.7144    0.0000 C   0  0  2  0  0  0
   21.4344  -11.6800    0.0000 C   0  0  2  0  0  0
   22.8378  -12.5110    0.0000 C   0  0
   21.4206  -13.3076    0.0000 O   0  0
   17.1792  -14.1213    0.0000 O   0  0
   22.1482  -11.2869    0.0000 C   0  0  2  0  0  0
   21.4309  -10.8627    0.0000 C   0  0
   22.8482  -11.6972    0.0000 C   0  0
   22.1551  -10.4662    0.0000 C   0  0
   21.9033   -9.6903    0.0000 C   0  0
   22.9723  -10.4662    0.0000 C   0  0
   22.5654   -9.2110    0.0000 O   0  0
   23.2275   -9.6903    0.0000 C   0  0
   24.0034   -9.4386    0.0000 O   0  0
   10.7797  -16.1704    0.0000 O   0  0
    7.9286  -17.7652    0.0000 O   0  0
 15 19  1  1
 17 20  1  6
 15 17  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  1
 26 29  1  6
 25 26  1  0
 14 17  1  0
 11 29  1  1
  1 20  1  1
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 35  1  1
 32 36  1  0
 32 37  1  1
 33 38  1  0
 33 39  1  0
 33 40  1  1
 34 41  1  0
 35 42  2  0
 36 43  1  0
 36 44  1  6
 37 45  1  0
 39 46  1  0
 43 47  1  0
 43 48  1  0
 43 49  1  1
 46 50  1  1
 47 51  1  0
 47 52  1  1
 48 53  1  0
 51 54  1  1
 54 55  1  0
 54 56  2  0
 55 57  1  0
 56 58  1  0
 58 59  2  0
 38 44  1  0
 41 46  1  0
 45 47  1  0
 51 53  1  0
 57 58  1  0
 21 50  1  1
 14 18  1  1
 18 60  1  0
 27 30  1  0
  8 61  1  0
M  END
> <Source_Id>
C08881

> <Synonyms>
k-Strophanthoside
 Strophanthidin 3-diglucosylcymarose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
k-Strophanthoside

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O

> <MMDid>
5886

> <Molecular_Formula>
C42H64O19

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.404185

$$$$

  SciTegic01210910582D

 61 68  0  0  0  0            999 V2000
   -0.8011  -14.9387    0.0000 C   0  0  2  0  0  0
   -1.5090  -14.5201    0.0000 O   0  0
   -0.8145  -15.7720    0.0000 C   0  0  1  0  0  0
   -2.2402  -14.9209    0.0000 C   0  0  1  0  0  0
   -1.5320  -16.1765    0.0000 C   0  0  2  0  0  0
   -0.1033  -16.1905    0.0000 O   0  0
   -2.2466  -15.7509    0.0000 C   0  0  2  0  0  0
   -2.9479  -14.4957    0.0000 C   0  0
   -1.5452  -16.9980    0.0000 O   0  0
   -2.9675  -16.1554    0.0000 O   0  0
   -3.6653  -14.9001    0.0000 O   0  0
    2.7522  -14.5479    0.0000 C   0  0  2  0  0  0
    2.0464  -14.1409    0.0000 O   0  0
    2.7523  -15.3671    0.0000 C   0  0  1  0  0  0
    1.3392  -14.5458    0.0000 C   0  0  2  0  0  0
    2.0403  -15.7749    0.0000 C   0  0  2  0  0  0
    3.4597  -15.7813    0.0000 O   0  0
    0.6288  -14.1375    0.0000 C   0  0
    1.3359  -15.3590    0.0000 C   0  0  2  0  0  0
    2.0387  -16.5912    0.0000 O   0  0
   -0.0837  -14.5335    0.0000 O   0  0
    0.6274  -15.7729    0.0000 O   0  0
    5.5709  -12.9041    0.0000 C   0  0  1  0  0  0
    5.5781  -13.7191    0.0000 C   0  0  2  0  0  0
    4.8644  -12.5047    0.0000 O   0  0
    4.8740  -14.1358    0.0000 C   0  0  1  0  0  0
    6.2904  -14.1261    0.0000 O   0  0
    4.1627  -12.9129    0.0000 C   0  0  2  0  0  0
    4.1634  -13.7321    0.0000 C   0  0  2  0  0  0
    4.8812  -14.9507    0.0000 O   0  0
    3.4469  -12.5160    0.0000 C   0  0
    3.4629  -14.1428    0.0000 O   0  0
    4.1684  -15.3644    0.0000 C   0  0
    8.4020  -11.2744    0.0000 C   0  0  2  0  0  0
    9.1116  -10.8750    0.0000 C   0  0  2  0  0  0
    8.4020  -12.0874    0.0000 C   0  0  2  0  0  0
    7.6993  -10.8681    0.0000 C   0  0
    8.3986  -10.4578    0.0000 C   0  0
    9.8185  -11.2812    0.0000 C   0  0  2  0  0  0
    9.1151  -10.0585    0.0000 C   0  0
    9.1013  -12.5012    0.0000 C   0  0
    7.6993  -12.5012    0.0000 C   0  0
    6.9897  -11.2744    0.0000 C   0  0
    7.6856  -10.0551    0.0000 O   0  0
   10.5179  -10.8819    0.0000 C   0  0  2  0  0  0
    9.8185  -12.0943    0.0000 C   0  0
    9.8323   -9.6516    0.0000 C   0  0
    6.9897  -12.0874    0.0000 C   0  0  2  0  0  0
   10.5282  -10.0689    0.0000 C   0  0  2  0  0  0
   11.9233  -10.8957    0.0000 C   0  0
   10.5110  -11.6950    0.0000 O   0  0
    6.2870  -12.5012    0.0000 O   0  0
   11.2413   -9.6689    0.0000 C   0  0  2  0  0  0
   10.5248   -9.2524    0.0000 C   0  0
   11.9336  -10.0861    0.0000 C   0  0
   11.2482   -8.8524    0.0000 C   0  0
   10.9964   -8.0806    0.0000 C   0  0
   12.0543   -8.8524    0.0000 C   0  0
   11.6474   -7.6089    0.0000 O   0  0
   12.3095   -8.0806    0.0000 C   0  0
   13.0881   -7.8220    0.0000 O   0  0
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
 29 32  1  1
 30 33  1  0
 28 29  1  0
 16 19  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  1
 15 19  1  0
 16 20  1  1
 18 21  1  0
 19 22  1  6
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  1
 25 28  1  0
 26 29  1  0
 26 30  1  6
 34 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  1
 35 39  1  0
 35 40  1  1
 36 41  1  6
 36 42  1  0
 37 43  1  0
 38 44  2  0
 39 45  1  0
 39 46  1  6
 40 47  1  0
 42 48  1  0
 45 49  1  0
 45 50  1  0
 45 51  1  1
 48 52  1  1
 49 53  1  0
 49 54  1  1
 50 55  1  0
 53 56  1  1
 56 57  1  0
 56 58  2  0
 57 59  1  0
 58 60  1  0
 60 61  2  0
 41 46  1  0
 43 48  1  0
 47 49  1  0
 53 55  1  0
 59 60  1  0
 28 31  1  6
 23 52  1  1
 12 32  1  1
  1 21  1  1
M  END
> <Source_Id>
C08882

> <Synonyms>
Thevetin A
 Cannogenin 3-O-gentiobiosylthevetoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thevetin A

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[
C@H]7O

> <MMDid>
5887

> <Molecular_Formula>
C42H64O19

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.404185

$$$$

  SciTegic01210910582D

 38 44  0  0  0  0            999 V2000
    5.1764  -13.1034    0.0000 C   0  0  2  0  0  0
    5.8867  -12.7034    0.0000 C   0  0  2  0  0  0
    5.1661  -13.9172    0.0000 C   0  0  2  0  0  0
    4.4764  -12.6897    0.0000 C   0  0
    5.1695  -12.2828    0.0000 C   0  0
    6.5868  -13.1241    0.0000 C   0  0  2  0  0  0
    5.9005  -11.8931    0.0000 C   0  0
    4.4626  -14.3172    0.0000 C   0  0
    5.8626  -14.3345    0.0000 C   0  0
    3.7695  -13.0897    0.0000 C   0  0  2  0  0  0
    4.4592  -11.8759    0.0000 O   0  0
    7.2936  -12.7276    0.0000 C   0  0  2  0  0  0
    6.5764  -13.9379    0.0000 C   0  0
    6.6143  -11.5000    0.0000 C   0  0
    3.7592  -13.9034    0.0000 C   0  0  2  0  0  0
    3.0592  -12.6759    0.0000 O   0  0
    7.3109  -11.9207    0.0000 C   0  0  2  0  0  0
    8.6971  -12.7552    0.0000 C   0  0
    7.2902  -13.5414    0.0000 O   0  0
    3.0523  -14.3103    0.0000 O   0  0
    2.3523  -13.0828    0.0000 C   0  0  2  0  0  0
    8.0178  -11.5276    0.0000 C   0  0  2  0  0  0
    7.3040  -11.1000    0.0000 C   0  0
    8.7143  -11.9448    0.0000 C   0  0
    2.3488  -13.9000    0.0000 C   0  0  1  0  0  0
    1.6488  -12.6759    0.0000 C   0  0
    2.3454  -12.2655    0.0000 O   0  0
    8.0316  -10.7138    0.0000 C   0  0
    1.6488  -14.3069    0.0000 O   0  0
    0.9350  -13.0828    0.0000 C   0  0
    1.6488  -11.8586    0.0000 O   0  0
    8.8454  -10.7103    0.0000 C   0  0
    7.7833   -9.9414    0.0000 C   0  0
    0.9350  -13.9000    0.0000 C   0  0  1  0  0  0
    9.1005   -9.9379    0.0000 C   0  0
    8.4385   -9.4621    0.0000 O   0  0
    0.2316  -14.3069    0.0000 C   0  0
    9.8764   -9.6862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
 10  4  1  6
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 15  8  1  1
 10 16  1  0
 12 17  1  0
 12 18  1  0
 12 19  1  1
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 25 20  1  6
 21 26  1  0
 21 27  1  1
 22 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  2  0
 28 32  2  0
 28 33  1  0
 29 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  6
 35 38  2  0
  9 13  1  0
 10 15  1  0
 14 17  1  0
 21 25  1  0
 22 24  1  0
 30 34  1  0
 35 36  1  0
M  END
> <Source_Id>
C08883

> <Synonyms>
Uscharidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uscharidin

> <Canonical_Smiles>
C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1

> <MMDid>
5888

> <Molecular_Formula>
C29H38O9

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.251585

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    2.6208  -14.5583    0.0000 C   0  0  1  0  0  0
    2.6339  -15.3755    0.0000 C   0  0
    1.9041  -14.1654    0.0000 O   0  0
    1.9368  -15.7956    0.0000 C   0  0  2  0  0  0
    1.2071  -14.5854    0.0000 C   0  0  1  0  0  0
    1.2218  -15.3997    0.0000 C   0  0  2  0  0  0
    1.9499  -16.6128    0.0000 O   0  0
    0.4920  -14.1895    0.0000 C   0  0
    0.5213  -15.8258    0.0000 O   0  0
    1.2450  -17.0326    0.0000 C   0  0
    5.5428  -13.1254    0.0000 C   0  0  2  0  0  0
    6.2566  -12.7220    0.0000 C   0  0  2  0  0  0
    5.5393  -13.9427    0.0000 C   0  0  1  0  0  0
    4.8393  -12.7185    0.0000 C   0  0
    5.5359  -12.3082    0.0000 C   0  0
    6.9566  -13.1323    0.0000 C   0  0  2  0  0  0
    6.2600  -11.9047    0.0000 C   0  0
    4.8393  -14.3496    0.0000 C   0  0
    6.2462  -14.3530    0.0000 C   0  0
    5.5324  -14.7530    0.0000 O   0  0
    4.1324  -13.1254    0.0000 C   0  0
    4.9566  -11.7254    0.0000 O   0  0
    7.6600  -12.7289    0.0000 C   0  0  2  0  0  0
    6.9566  -13.9496    0.0000 C   0  0
    6.9704  -11.5047    0.0000 C   0  0
    4.1324  -13.9427    0.0000 C   0  0  2  0  0  0
    7.6704  -11.9185    0.0000 C   0  0  2  0  0  0
    9.0669  -12.7461    0.0000 C   0  0
    7.6531  -13.5427    0.0000 O   0  0
    3.4221  -14.3496    0.0000 O   0  0
    8.3773  -11.5185    0.0000 C   0  0  2  0  0  0
    7.6635  -11.1013    0.0000 C   0  0
    9.0773  -11.9358    0.0000 C   0  0  1  0  0  0
    8.3876  -10.7047    0.0000 C   0  0
    9.7911  -11.5358    0.0000 O   0  0
    8.1359   -9.9289    0.0000 C   0  0
    9.1980  -10.7047    0.0000 C   0  0
    8.7911   -9.4530    0.0000 O   0  0
    9.4531   -9.9289    0.0000 C   0  0
   10.2290   -9.6772    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  1  1
  6  9  1  1
  7 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  6
 17 25  1  0
 18 26  1  0
 23 27  1  0
 23 28  1  0
 23 29  1  1
 26 30  1  1
 27 31  1  0
 27 32  1  1
 28 33  1  0
 31 34  1  1
 33 35  1  1
 34 36  1  0
 34 37  2  0
 36 38  1  0
 37 39  1  0
 39 40  2  0
 19 24  1  0
 21 26  1  0
 25 27  1  0
 31 33  1  0
 38 39  1  0
  5  6  1  0
  1 30  1  1
M  END
> <Source_Id>
C08884

> <Synonyms>
Vernadigin
 Strophadogenin 3-O-beta-D-diginoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernadigin

> <Canonical_Smiles>
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@@H]1O

> <MMDid>
5889

> <Molecular_Formula>
C30H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.29345

$$$$

  SciTegic01210910582D

 42 48  0  0  0  0            999 V2000
    1.4875  -14.2833    0.0000 C   0  0  2  0  0  0
    0.7877  -13.8887    0.0000 O   0  0
    1.4933  -15.0883    0.0000 C   0  0  1  0  0  0
    0.0936  -14.2989    0.0000 C   0  0  1  0  0  0
    0.8039  -15.4973    0.0000 C   0  0  2  0  0  0
    2.1948  -15.4800    0.0000 O   0  0
    0.1024  -15.1055    0.0000 C   0  0  1  0  0  0
   -0.6062  -13.9042    0.0000 C   0  0
    0.8097  -16.3022    0.0000 O   0  0
   -0.5917  -15.5159    0.0000 O   0  0
    7.1717  -11.2828    0.0000 C   0  0  2  0  0  0
    6.4751  -11.6759    0.0000 C   0  0  2  0  0  0
    7.8682  -11.6966    0.0000 C   0  0  1  0  0  0
    7.1751  -10.4793    0.0000 C   0  0  1  0  0  0
    6.4648  -12.4759    0.0000 C   0  0  1  0  0  0
    5.7820  -11.2690    0.0000 C   0  0
    6.4682  -10.8724    0.0000 C   0  0
    8.5579  -11.2897    0.0000 O   0  0
    7.8510  -12.4931    0.0000 C   0  0
    8.5613  -10.4828    0.0000 C   0  0  2  0  0  0
    6.6061   -9.9138    0.0000 C   0  0
    5.7682  -12.8759    0.0000 C   0  0  1  0  0  0
    5.0820  -11.6655    0.0000 C   0  0
    5.7751  -10.4621    0.0000 O   0  0
    9.2544  -10.8862    0.0000 C   0  0
    8.5613   -9.6793    0.0000 O   0  0
    5.0751  -12.4690    0.0000 C   0  0  2  0  0  0
    5.7682  -13.6793    0.0000 C   0  0
    9.9510  -10.4828    0.0000 C   0  0
    9.2579   -9.2759    0.0000 C   0  0
    4.3786  -12.8690    0.0000 C   0  0  2  0  0  0
    5.0682  -14.0759    0.0000 C   0  0
    9.9544   -9.6793    0.0000 C   0  0  2  0  0  0
    4.3751  -13.6724    0.0000 C   0  0  1  0  0  0
    3.6855  -12.4655    0.0000 C   0  0
    4.3717  -12.0621    0.0000 C   0  0
   10.6510   -9.2759    0.0000 C   0  0
    3.6855  -14.0724    0.0000 C   0  0
    2.9855  -12.8690    0.0000 C   0  0
    2.9855  -13.6724    0.0000 C   0  0  2  0  0  0
    2.2889  -14.0724    0.0000 O   0  0
   -0.6145  -13.0792    0.0000 O   0  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  1
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
 11 12  1  1
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  1
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 16 23  1  0
 16 24  2  0
 20 25  1  0
 20 26  1  6
 22 27  1  0
 22 28  1  6
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 31 34  1  0
 31 35  1  0
 31 36  1  1
 33 37  1  6
 34 38  1  1
 35 39  1  0
 38 40  1  0
 40 41  1  1
 15 19  1  1
 18 20  1  0
 27 23  1  1
 30 33  1  0
 32 34  1  0
 39 40  1  0
  1 41  1  1
  3  5  1  0
  8 42  1  0
M  END
> <Source_Id>
C08885

> <Synonyms>
Agavoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agavoside A

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O

> <MMDid>
5890

> <Molecular_Formula>
C33H52O9

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.361135

$$$$

  SciTegic01210910582D

 74 83  0  0  0  0            999 V2000
   14.7125  -18.4917    0.0000 C   0  0  2  0  0  0
   14.7076  -19.3008    0.0000 O   0  0
   15.4125  -18.0938    0.0000 C   0  0  1  0  0  0
   15.4056  -19.7087    0.0000 C   0  0  1  0  0  0
   16.1088  -18.4987    0.0000 C   0  0  2  0  0  0
   15.4243  -17.2895    0.0000 O   0  0
   16.1045  -19.3156    0.0000 C   0  0  2  0  0  0
   15.3992  -20.5139    0.0000 C   0  0
   16.8153  -18.1051    0.0000 O   0  0
   16.8037  -19.7187    0.0000 O   0  0
   10.4958  -18.4334    0.0000 C   0  0  1  0  0  0
   10.4750  -19.2407    0.0000 C   0  0  1  0  0  0
    9.8105  -18.0040    0.0000 O   0  0
    9.7658  -19.6291    0.0000 C   0  0  1  0  0  0
   11.1751  -19.6739    0.0000 O   0  0
    9.1023  -18.3958    0.0000 C   0  0  2  0  0  0
    9.0804  -19.2084    0.0000 C   0  0  2  0  0  0
    9.7480  -20.4348    0.0000 O   0  0
    8.4138  -17.9768    0.0000 C   0  0
    8.3755  -19.5905    0.0000 O   0  0
   13.3292  -16.8584    0.0000 C   0  0  1  0  0  0
   13.3092  -17.6670    0.0000 C   0  0  1  0  0  0
   12.6392  -16.4435    0.0000 O   0  0
   12.6122  -18.0525    0.0000 C   0  0  2  0  0  0
   14.0039  -18.0808    0.0000 O   0  0
   11.9279  -16.8324    0.0000 C   0  0  1  0  0  0
   11.9192  -17.6357    0.0000 C   0  0  1  0  0  0
   12.5984  -18.8658    0.0000 O   0  0
   11.2361  -16.4124    0.0000 C   0  0
   11.2136  -18.0289    0.0000 O   0  0
   11.2508  -15.6126    0.0000 O   0  0
   20.3355  -12.8517    0.0000 C   0  0  1  0  0  0
   18.9316  -12.8517    0.0000 C   0  0  2  0  0  0
   20.3355  -13.6603    0.0000 O   0  0
   20.3355  -12.0465    0.0000 O   0  0
   21.7283  -12.8517    0.0000 C   0  0
   18.9316  -13.6603    0.0000 C   0  0  1  0  0  0
   18.3723  -12.2814    0.0000 C   0  0
   19.6332  -14.0629    0.0000 C   0  0  2  0  0  0
   21.0302  -11.6399    0.0000 C   0  0  1  0  0  0
   21.7283  -12.0465    0.0000 C   0  0
   18.2404  -14.0450    0.0000 C   0  0  2  0  0  0
   19.6160  -14.8647    0.0000 C   0  0
   21.4293  -10.9382    0.0000 C   0  0
   20.6241  -10.9382    0.0000 C   0  0
   18.2335  -14.8468    0.0000 C   0  0  1  0  0  0
   17.5457  -13.6425    0.0000 C   0  0
   18.2370  -13.2399    0.0000 C   0  0
   22.1385  -10.5246    0.0000 O   0  0
   17.5311  -15.2494    0.0000 C   0  0  1  0  0  0
   16.8434  -14.0270    0.0000 C   0  0
   22.1385   -9.7091    0.0000 C   0  0  2  0  0  0
   16.8331  -14.8364    0.0000 C   0  0  2  0  0  0
   17.5311  -16.0511    0.0000 C   0  0
   22.8366   -9.3065    0.0000 O   0  0
   21.4362   -9.3065    0.0000 C   0  0  1  0  0  0
   16.1384  -15.2425    0.0000 C   0  0  2  0  0  0
   16.8331  -16.4502    0.0000 C   0  0
   22.8366   -8.4981    0.0000 C   0  0  1  0  0  0
   21.4362   -8.5071    0.0000 C   0  0  2  0  0  0
   20.7380   -9.7091    0.0000 O   0  0
   16.1307  -16.0476    0.0000 C   0  0
   15.4505  -14.8364    0.0000 C   0  0
   16.1273  -14.4373    0.0000 C   0  0
   22.1385   -8.1062    0.0000 C   0  0  2  0  0  0
   23.5389   -8.0922    0.0000 C   0  0
   20.7380   -8.1062    0.0000 O   0  0
   15.4505  -16.4468    0.0000 C   0  0
   14.7379  -15.2425    0.0000 C   0  0
   22.1275   -7.3030    0.0000 O   0  0
   24.2516   -8.5071    0.0000 O   0  0
   14.7379  -16.0476    0.0000 C   0  0  2  0  0  0
   14.0467  -16.4502    0.0000 O   0  0
   14.6815  -20.9207    0.0000 O   0  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  1
 26 29  1  1
 27 30  1  6
 29 31  1  0
 26 27  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
 16 17  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  6
 32 36  1  1
 37 33  1  1
 33 38  1  6
 39 34  1  1
 35 40  1  0
 36 41  1  0
 37 42  1  0
 39 43  1  0
 40 44  1  6
 40 45  1  1
 42 46  1  0
 42 47  1  0
 42 48  1  1
 44 49  1  0
 46 50  1  0
 47 51  1  0
 52 49  1  1
 50 53  1  0
 50 54  1  6
 52 55  1  0
 52 56  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 56 60  1  0
 56 61  1  6
 57 62  1  0
 57 63  1  0
 57 64  1  1
 59 65  1  0
 59 66  1  1
 60 67  1  1
 62 68  1  0
 63 69  1  0
 65 70  1  6
 66 71  1  0
 68 72  1  0
 72 73  1  1
 37 39  1  0
 40 41  1  0
 46 43  1  1
 53 51  1  1
 58 62  2  0
 60 65  1  0
 69 72  1  0
 21 73  1  1
 11 30  1  1
  1 25  1  1
  3  5  1  0
  8 74  1  0
M  END
> <Source_Id>
C08887

> <Synonyms>
Avenacoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avenacoside A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@@]7(C)[C@@H](C[C@@H]8O[C@]9(CC[C@@](C)(CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10
O)O9)[C@@H](C)[C@H]78)[C@@H]6CC=C5C4)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5891

> <Molecular_Formula>
C51H82O23

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1062.524695

$$$$

  SciTegic01210910582D

 85 95  0  0  0  0            999 V2000
   22.1541  -10.2250    0.0000 C   0  0  2  0  0  0
   22.8522   -9.8244    0.0000 O   0  0
   21.4566   -9.8189    0.0000 C   0  0  1  0  0  0
   22.8567   -9.0205    0.0000 C   0  0  1  0  0  0
   21.4633   -9.0123    0.0000 C   0  0  2  0  0  0
   20.7632  -10.2222    0.0000 O   0  0
   22.1589   -8.6109    0.0000 C   0  0  2  0  0  0
   23.5545   -8.6163    0.0000 C   0  0
   20.7704   -8.6134    0.0000 O   0  0
   22.1664   -7.8086    0.0000 O   0  0
   14.6625  -18.8167    0.0000 C   0  0  1  0  0  0
   15.3611  -18.4075    0.0000 C   0  0  1  0  0  0
   14.6620  -19.6164    0.0000 O   0  0
   16.0593  -18.8154    0.0000 C   0  0  1  0  0  0
   15.3640  -17.5973    0.0000 O   0  0
   15.3632  -20.0183    0.0000 C   0  0  1  0  0  0
   16.7580  -18.4063    0.0000 O   0  0
   16.0554  -19.6173    0.0000 C   0  0  1  0  0  0
   15.3585  -20.8255    0.0000 C   0  0
   17.4726  -18.8209    0.0000 C   0  0  2  0  0  0
   16.7546  -20.0163    0.0000 O   0  0
   17.4992  -19.6299    0.0000 O   0  0
   18.1589  -18.3920    0.0000 C   0  0  1  0  0  0
   18.2126  -19.9966    0.0000 C   0  0  1  0  0  0
   18.8706  -18.7744    0.0000 C   0  0  2  0  0  0
   18.1277  -17.5689    0.0000 O   0  0
   18.8947  -19.5719    0.0000 C   0  0  2  0  0  0
   18.2410  -20.8085    0.0000 C   0  0
   19.5486  -18.3390    0.0000 O   0  0
   19.6052  -19.9548    0.0000 O   0  0
   10.4500  -18.7833    0.0000 C   0  0  1  0  0  0
   10.4612  -19.5944    0.0000 C   0  0  1  0  0  0
    9.7406  -18.3924    0.0000 O   0  0
    9.7659  -20.0041    0.0000 C   0  0  1  0  0  0
   11.1829  -19.9947    0.0000 O   0  0
    9.0462  -18.8145    0.0000 C   0  0  2  0  0  0
    9.0617  -19.6190    0.0000 C   0  0  2  0  0  0
    9.7790  -20.8181    0.0000 O   0  0
    8.3463  -18.4178    0.0000 C   0  0
    8.3662  -20.0288    0.0000 O   0  0
   13.2727  -17.1935    0.0000 C   0  0  1  0  0  0
   13.2619  -17.9999    0.0000 C   0  0  1  0  0  0
   12.5722  -16.7812    0.0000 O   0  0
   12.5580  -18.3886    0.0000 C   0  0  2  0  0  0
   13.9582  -18.4081    0.0000 O   0  0
   11.8742  -17.1711    0.0000 C   0  0  1  0  0  0
   11.8675  -17.9840    0.0000 C   0  0  1  0  0  0
   12.5502  -19.1967    0.0000 O   0  0
   11.1830  -16.7569    0.0000 C   0  0
   11.1656  -18.3762    0.0000 O   0  0
   11.1869  -15.9554    0.0000 O   0  0
   18.9601  -14.1865    0.0000 C   0  0  2  0  0  0
   18.2608  -14.5763    0.0000 C   0  0  2  0  0  0
   19.6554  -14.5908    0.0000 C   0  0  1  0  0  0
   18.9601  -13.3737    0.0000 C   0  0  1  0  0  0
   18.2531  -15.3815    0.0000 C   0  0  1  0  0  0
   17.5606  -14.1762    0.0000 C   0  0
   18.2531  -13.7677    0.0000 C   0  0
   20.3403  -14.1865    0.0000 O   0  0
   19.6375  -15.3960    0.0000 C   0  0
   20.3514  -13.3814    0.0000 C   0  0  1  0  0  0
   18.3914  -12.8098    0.0000 C   0  0
   17.5461  -15.7823    0.0000 C   0  0  1  0  0  0
   16.8612  -14.5617    0.0000 C   0  0
   20.3514  -12.5762    0.0000 O   0  0
   21.7502  -13.3814    0.0000 C   0  0
   16.8543  -15.3669    0.0000 C   0  0  2  0  0  0
   17.5461  -16.5841    0.0000 C   0  0
   21.0509  -12.1760    0.0000 C   0  0  1  0  0  0
   21.7502  -12.5762    0.0000 C   0  0
   16.1549  -15.7678    0.0000 C   0  0  2  0  0  0
   16.8467  -16.9807    0.0000 C   0  0
   21.4517  -11.4655    0.0000 C   0  0
   20.6431  -11.4655    0.0000 C   0  0
   16.1549  -16.5764    0.0000 C   0  0
   15.4630  -15.3669    0.0000 C   0  0
   16.1514  -14.9626    0.0000 C   0  0
   15.4630  -16.9807    0.0000 C   0  0
   14.7636  -15.7678    0.0000 C   0  0
   14.7636  -16.5764    0.0000 C   0  0  2  0  0  0
   14.0677  -16.9807    0.0000 O   0  0
   14.6458  -21.2338    0.0000 O   0  0
   17.5412  -21.2455    0.0000 O   0  0
   22.1583  -11.0458    0.0000 O   0  0
   24.2643   -9.0296    0.0000 O   0  0
 16 19  1  1
 20 17  1  1
 18 21  1  6
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  1  0
 44 47  1  0
 44 48  1  1
 46 49  1  1
 47 50  1  6
 49 51  1  0
 46 47  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 16 18  1  0
 25 27  1  0
  7 10  1  6
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  0
 34 37  1  0
 34 38  1  6
 36 39  1  6
 37 40  1  1
 36 37  1  0
  5  9  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 52 53  1  1
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 53 58  1  1
 54 59  1  1
 54 60  1  0
 55 61  1  0
 55 62  1  6
 56 63  1  0
 57 64  1  0
 61 65  1  6
 61 66  1  1
 63 67  1  0
 63 68  1  6
 65 69  1  0
 66 70  1  0
 67 71  1  0
 68 72  1  0
 69 73  1  6
 69 74  1  1
 71 75  1  0
 71 76  1  0
 71 77  1  1
 75 78  1  0
 76 79  1  0
 78 80  1  0
 80 81  1  1
 56 60  1  1
 59 61  1  0
 67 64  1  1
 69 70  1  0
 72 75  2  0
 79 80  1  0
 41 81  1  1
 31 50  1  1
 11 45  1  1
 12 15  1  6
 19 82  1  0
 13 16  1  0
 28 83  1  0
 14 17  1  1
 73 84  1  0
  1 84  1  1
 14 18  1  0
  8 85  1  0
M  END
> <Source_Id>
C08888

> <Synonyms>
Avenacoside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avenacoside B

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@@]8(C)[C@@H](C[C@@H]9O[C@]%10(CC[C@@](C)(CO[
C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O%10)[C@@H](C)[C@H]89)[C@@H]7CC=C6C5)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5892

> <Molecular_Formula>
C57H92O28

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1224.57752

$$$$

  SciTegic01210910582D

 98108  0  0  0  0            999 V2000
   11.7750  -15.6792    0.0000 C   0  0  2  0  0  0
   11.0613  -16.0806    0.0000 O   0  0
   12.4798  -16.0880    0.0000 C   0  0  1  0  0  0
   11.0600  -16.9019    0.0000 C   0  0  1  0  0  0
   12.4744  -16.9092    0.0000 C   0  0  2  0  0  0
   13.1859  -15.6831    0.0000 O   0  0
   11.7648  -17.3141    0.0000 C   0  0  1  0  0  0
   10.3608  -17.3068    0.0000 C   0  0
   13.1792  -17.3249    0.0000 O   0  0
   11.7670  -18.1278    0.0000 O   0  0
    9.6449  -16.8981    0.0000 O   0  0
   11.0491  -18.5369    0.0000 C   0  0  1  0  0  0
   11.0368  -19.3540    0.0000 C   0  0  1  0  0  0
   10.3518  -18.1129    0.0000 O   0  0
   10.3160  -19.7445    0.0000 C   0  0  1  0  0  0
   11.7306  -19.7773    0.0000 O   0  0
    9.6380  -18.4964    0.0000 C   0  0  1  0  0  0
   10.2961  -20.5691    0.0000 O   0  0
    9.6146  -19.3135    0.0000 C   0  0  1  0  0  0
   12.4395  -20.1826    0.0000 C   0  0  2  0  0  0
    8.9408  -18.0841    0.0000 C   0  0
    9.5713  -20.9596    0.0000 C   0  0  2  0  0  0
    8.8975  -19.7115    0.0000 O   0  0
   12.4264  -20.9997    0.0000 O   0  0
   13.1457  -19.7847    0.0000 C   0  0  1  0  0  0
    8.8775  -20.5363    0.0000 O   0  0
    9.5555  -21.7733    0.0000 C   0  0  1  0  0  0
   13.1244  -21.4196    0.0000 C   0  0  1  0  0  0
   13.8505  -20.2079    0.0000 C   0  0  2  0  0  0
   13.1580  -18.9634    0.0000 O   0  0
    8.1561  -20.9301    0.0000 C   0  0  1  0  0  0
    8.8442  -22.1654    0.0000 C   0  0  2  0  0  0
   10.2603  -22.2000    0.0000 O   0  0
   13.8305  -21.0182    0.0000 C   0  0  2  0  0  0
   13.1079  -22.2367    0.0000 C   0  0
   14.5643  -19.8100    0.0000 O   0  0
    8.1393  -21.7497    0.0000 C   0  0  2  0  0  0
    7.4589  -20.5034    0.0000 C   0  0
    8.8242  -22.9867    0.0000 O   0  0
   14.5353  -21.4339    0.0000 O   0  0
   12.3983  -22.6382    0.0000 O   0  0
    7.4290  -22.1401    0.0000 O   0  0
   12.4500  -12.8000    0.0000 C   0  0  1  0  0  0
   12.4672  -13.6157    0.0000 C   0  0  1  0  0  0
   11.7369  -12.3995    0.0000 O   0  0
   11.7720  -14.0386    0.0000 C   0  0  1  0  0  0
   13.1814  -14.0115    0.0000 O   0  0
   11.0352  -12.8263    0.0000 C   0  0  1  0  0  0
   11.7827  -14.8582    0.0000 O   0  0
   11.0504  -13.6385    0.0000 C   0  0  1  0  0  0
   10.3193  -12.4275    0.0000 C   0  0
   10.3534  -14.0584    0.0000 O   0  0
   10.3050  -11.6101    0.0000 O   0  0
   17.4142   -9.9605    0.0000 C   0  0  1  0  0  0
   17.4066  -10.7707    0.0000 C   0  0  2  0  0  0
   18.1249   -9.5651    0.0000 C   0  0  2  0  0  0
   16.7105   -9.5430    0.0000 C   0  0
   17.4066   -9.1434    0.0000 C   0  0
   16.6960  -11.1737    0.0000 C   0  0  1  0  0  0
   18.8217  -10.7928    0.0000 C   0  0
   18.8439   -9.9758    0.0000 C   0  0  2  0  0  0
   18.1249   -8.7439    0.0000 C   0  0  1  0  0  0
   15.9991   -9.9495    0.0000 C   0  0
   15.9957  -10.7596    0.0000 C   0  0  2  0  0  0
   16.6960  -11.9949    0.0000 C   0  0
   19.5365   -9.5651    0.0000 O   0  0
   19.5475   -8.7514    0.0000 C   0  0  2  0  0  0
   17.5497   -8.1779    0.0000 C   0  0
   15.2919  -11.1668    0.0000 C   0  0  2  0  0  0
   15.9957  -12.3980    0.0000 C   0  0
   20.2513   -8.3426    0.0000 C   0  0
   19.5365   -7.9456    0.0000 O   0  0
   15.2919  -11.9839    0.0000 C   0  0  1  0  0  0
   14.5882  -10.7596    0.0000 C   0  0
   15.2809  -10.3490    0.0000 C   0  0
   20.9474   -8.7439    0.0000 C   0  0
   14.5882  -12.3945    0.0000 C   0  0
   13.8810  -11.1668    0.0000 C   0  0  2  0  0  0
   21.6512   -8.3411    0.0000 C   0  0  2  0  0  0
   13.8810  -11.9839    0.0000 C   0  0  2  0  0  0
   13.1697  -10.7561    0.0000 O   0  0
   22.3549   -8.7404    0.0000 C   0  0
   21.6512   -7.5263    0.0000 C   0  0
   13.1697  -12.3945    0.0000 O   0  0
   23.0621   -8.3272    0.0000 O   0  0
   23.7734   -8.7293    0.0000 C   0  0  2  0  0  0
   23.7624   -9.5430    0.0000 O   0  0
   24.4848   -8.3376    0.0000 C   0  0  1  0  0  0
   24.4592   -9.9570    0.0000 C   0  0  1  0  0  0
   25.1809   -8.7549    0.0000 C   0  0  2  0  0  0
   24.4958   -7.5263    0.0000 O   0  0
   25.1664   -9.5574    0.0000 C   0  0  2  0  0  0
   24.4405  -10.7741    0.0000 C   0  0
   25.8846   -8.3655    0.0000 O   0  0
   25.8667   -9.9792    0.0000 O   0  0
   23.7168  -11.1701    0.0000 O   0  0
    8.9494  -17.2591    0.0000 O   0  0
    7.4800  -19.6787    0.0000 O   0  0
 44 47  1  6
 45 48  1  0
 46 49  1  1
 46 50  1  0
 48 51  1  1
 50 52  1  6
 51 53  1  0
 48 50  1  0
 12 10  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  1
 15 19  1  0
 20 16  1  1
 17 21  1  1
 22 18  1  1
 19 23  1  6
 20 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  6
 26 31  1  0
 27 32  1  0
 27 33  1  6
 28 34  1  0
 28 35  1  1
 29 36  1  1
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  6
 35 41  1  0
 37 42  1  6
  5  7  1  0
 17 19  1  0
 29 34  1  0
 32 37  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  1
  8 11  1  0
 43 44  1  0
 54 55  1  0
 56 54  1  1
 54 57  1  0
 54 58  1  1
 55 59  1  0
 55 60  1  1
 56 61  1  0
 56 62  1  0
 57 63  1  0
 59 64  1  0
 59 65  1  6
 61 66  1  1
 62 67  1  0
 62 68  1  6
 64 69  1  0
 65 70  1  0
 67 71  1  0
 67 72  1  6
 69 73  1  0
 69 74  1  0
 69 75  1  1
 71 76  1  0
 73 77  1  1
 74 78  1  0
 76 79  1  0
 77 80  1  0
 78 81  1  6
 79 82  1  0
 79 83  1  1
 80 84  1  1
 82 85  1  0
 86 85  1  1
 86 87  1  0
 86 88  1  0
 87 89  1  0
 88 90  1  0
 88 91  1  6
 89 92  1  0
 89 93  1  1
 90 94  1  1
 92 95  1  6
 60 61  1  0
 64 63  1  1
 66 67  1  0
 70 73  1  0
 78 80  1  0
 90 92  1  0
 43 84  1  1
  1 49  1  1
 93 96  1  0
 43 45  1  0
 21 97  1  0
 44 46  1  0
 38 98  1  0
M  END
> <Source_Id>
C08889

> <Synonyms>
Capsicoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Capsicoside A

> <Canonical_Smiles>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H
]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O

> <MMDid>
5893

> <Molecular_Formula>
C63H106O35

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1422.651475

$$$$

  SciTegic01210910582D

 32 37  0  0  0  0            999 V2000
    2.2828    1.3759    0.0000 C   0  0  2  0  0  0
    0.9103    1.3759    0.0000 C   0  0  2  0  0  0
    2.2828    0.5759    0.0000 O   0  0
    2.9724    0.9759    0.0000 C   0  0
    2.2828    2.1690    0.0000 O   0  0
    0.9069    0.5828    0.0000 C   0  0  1  0  0  0
    0.3448    1.9414    0.0000 C   0  0
    1.6000    0.1759    0.0000 C   0  0  2  0  0  0
    3.6586    1.3759    0.0000 C   0  0
    2.9724    2.5690    0.0000 C   0  0
    0.2172    0.1931    0.0000 C   0  0  2  0  0  0
    1.5793   -0.6172    0.0000 C   0  0
    3.6586    2.1690    0.0000 C   0  0  1  0  0  0
    0.2069   -0.6000    0.0000 C   0  0  1  0  0  0
   -0.4690    0.5931    0.0000 C   0  0
    0.2138    0.9897    0.0000 C   0  0
    4.3517    2.5690    0.0000 C   0  0
   -0.4793   -0.9931    0.0000 C   0  0  1  0  0  0
   -1.1621    0.2034    0.0000 C   0  0
   -1.1690   -0.5931    0.0000 C   0  0  2  0  0  0
   -0.4793   -1.7897    0.0000 C   0  0
   -1.8586   -0.9862    0.0000 C   0  0  2  0  0  0
   -1.1759   -2.1862    0.0000 C   0  0
   -1.8621   -1.7828    0.0000 C   0  0  2  0  0  0
   -2.5448   -0.5897    0.0000 C   0  0  1  0  0  0
   -1.8655   -0.1897    0.0000 C   0  0
   -2.5448   -2.1828    0.0000 C   0  0
   -1.8724   -2.5793    0.0000 O   0  0
   -3.2379   -0.9862    0.0000 C   0  0
   -2.5552    0.2103    0.0000 O   0  0
   -3.2379   -1.7828    0.0000 C   0  0  2  0  0  0
   -3.9276   -2.1828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  1
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 24 28  1  1
 25 29  1  0
 25 30  1  1
 27 31  1  0
 31 32  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  1  0
 29 31  1  0
M  END
> <Source_Id>
C08890

> <Synonyms>
Convallagenin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convallagenin A

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@]6(O)C[C@@H](O)C[C@@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5894

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910582D

 31 36  0  0  0  0            999 V2000
    0.8483    0.4966    0.0000 C   0  0  2  0  0  0
    0.1586    0.1069    0.0000 C   0  0  2  0  0  0
    1.5379    0.0931    0.0000 C   0  0  1  0  0  0
    0.8517    1.2931    0.0000 C   0  0  1  0  0  0
    0.1483   -0.6828    0.0000 C   0  0  1  0  0  0
   -0.5310    0.5138    0.0000 C   0  0
    0.1517    0.9069    0.0000 C   0  0
    2.2207    0.4931    0.0000 O   0  0
    1.5172   -0.7000    0.0000 C   0  0
    2.2241    1.2897    0.0000 C   0  0  2  0  0  0
    0.2862    1.8586    0.0000 C   0  0
   -0.5414   -1.0759    0.0000 C   0  0  1  0  0  0
   -1.2207    0.1207    0.0000 C   0  0
    2.9103    0.8966    0.0000 C   0  0
    2.2241    2.0897    0.0000 O   0  0
   -1.2276   -0.6759    0.0000 C   0  0  2  0  0  0
   -0.5414   -1.8724    0.0000 C   0  0
    3.6000    1.2897    0.0000 C   0  0
    2.9138    2.4828    0.0000 C   0  0
   -1.9207   -1.0724    0.0000 C   0  0  2  0  0  0
   -1.2345   -2.2655    0.0000 C   0  0
    3.6000    2.0862    0.0000 C   0  0
   -1.9241   -1.8690    0.0000 C   0  0  2  0  0  0
   -2.6069   -0.6724    0.0000 C   0  0  1  0  0  0
   -1.9276   -0.2724    0.0000 C   0  0
    4.2897    2.4828    0.0000 C   0  0
   -2.6069   -2.2621    0.0000 C   0  0
   -3.2966   -1.0724    0.0000 C   0  0
   -2.6138    0.1241    0.0000 O   0  0
   -3.2966   -1.8690    0.0000 C   0  0  2  0  0  0
   -3.9862   -2.2621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  6
 12 16  1  0
 12 17  1  6
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  1  1
 22 26  2  0
 23 27  1  6
 24 28  1  0
 24 29  1  1
 27 30  1  0
 30 31  1  1
  5  9  1  1
  8 10  1  0
 16 13  1  1
 19 22  1  0
 21 23  1  0
 28 30  1  0
M  END
> <Source_Id>
C08891

> <Synonyms>
Convallamarogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convallamarogenin

> <Canonical_Smiles>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]16CCC(=C)CO6

> <MMDid>
5895

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910582D

 84 93  0  0  0  0            999 V2000
   14.2042  -11.6541    0.0000 C   0  0  1  0  0  0
   13.5019  -11.2442    0.0000 C   0  0  2  0  0  0
   14.9100  -11.2511    0.0000 O   0  0
   12.7920  -11.6464    0.0000 O   0  0
   13.5053  -10.4320    0.0000 C   0  0  2  0  0  0
   14.9100  -10.4395    0.0000 C   0  0  1  0  0  0
   12.0973  -11.2296    0.0000 C   0  0  1  0  0  0
   14.2076  -10.0338    0.0000 C   0  0  1  0  0  0
   12.8031  -10.0227    0.0000 O   0  0
   15.6233  -10.0338    0.0000 C   0  0
   11.3916  -11.6286    0.0000 C   0  0  1  0  0  0
   12.1084  -10.4140    0.0000 O   0  0
   14.2153   -9.2182    0.0000 O   0  0
   10.6858  -11.2186    0.0000 C   0  0  1  0  0  0
   11.3805  -12.4476    0.0000 O   0  0
   11.4061  -10.0006    0.0000 C   0  0  2  0  0  0
   10.6968  -10.4029    0.0000 C   0  0  2  0  0  0
    9.9800  -11.6175    0.0000 O   0  0
   11.4061   -9.1891    0.0000 C   0  0
   10.0022   -9.9937    0.0000 O   0  0
   12.0900  -15.3289    0.0000 C   0  0  1  0  0  0
   12.0972  -16.1433    0.0000 C   0  0  1  0  0  0
   11.3806  -14.9272    0.0000 O   0  0
   11.4002  -16.5539    0.0000 C   0  0  1  0  0  0
   12.8053  -16.5444    0.0000 O   0  0
   10.6893  -15.3395    0.0000 C   0  0  2  0  0  0
   10.6912  -16.1546    0.0000 C   0  0  2  0  0  0
   11.4045  -17.3665    0.0000 O   0  0
    9.9812  -14.9424    0.0000 C   0  0
    9.9843  -16.5683    0.0000 O   0  0
    9.2675  -16.9800    0.0000 C   0  0  2  0  0  0
    8.5741  -16.5579    0.0000 O   0  0
    9.2539  -17.7860    0.0000 C   0  0  1  0  0  0
    7.8672  -16.9458    0.0000 C   0  0  1  0  0  0
    8.5383  -18.1778    0.0000 C   0  0  2  0  0  0
    9.9520  -18.2110    0.0000 O   0  0
    7.8385  -17.7558    0.0000 C   0  0  2  0  0  0
    7.1640  -16.5268    0.0000 C   0  0
    8.5210  -18.9984    0.0000 O   0  0
    7.1295  -18.1514    0.0000 O   0  0
   17.0377  -12.4950    0.0000 C   0  0  1  0  0  0
   17.0232  -13.3107    0.0000 C   0  0  2  0  0  0
   17.7400  -12.1038    0.0000 C   0  0  2  0  0  0
   16.3389  -12.0775    0.0000 C   0  0
   17.0266  -11.6904    0.0000 C   0  0
   16.3243  -13.7088    0.0000 C   0  0  1  0  0  0
   18.4312  -13.3252    0.0000 C   0  0
   18.4458  -12.5171    0.0000 C   0  0  2  0  0  0
   17.7434  -11.2882    0.0000 C   0  0  1  0  0  0
   15.6338  -12.4916    0.0000 C   0  0
   15.6262  -13.2997    0.0000 C   0  0  2  0  0  0
   16.3243  -14.5210    0.0000 C   0  0
   19.1481  -12.1038    0.0000 O   0  0
   19.1481  -11.2958    0.0000 C   0  0  2  0  0  0
   17.1691  -10.7102    0.0000 C   0  0
   14.9205  -13.6977    0.0000 C   0  0  1  0  0  0
   15.6152  -14.9234    0.0000 C   0  0
   19.8469  -10.8817    0.0000 C   0  0
   19.1481  -10.4801    0.0000 O   0  0
   14.2217  -13.2962    0.0000 C   0  0  2  0  0  0
   14.9205  -14.5100    0.0000 C   0  0  2  0  0  0
   14.9205  -12.8898    0.0000 C   0  0
   20.5527  -11.2958    0.0000 C   0  0
   14.2106  -12.4840    0.0000 O   0  0
   13.5158  -13.6977    0.0000 C   0  0
   14.2217  -14.9199    0.0000 C   0  0
   21.2473  -10.8817    0.0000 C   0  0
   13.5158  -14.5100    0.0000 C   0  0  1  0  0  0
   21.9531  -11.2958    0.0000 C   0  0
   21.2473  -10.0661    0.0000 C   0  0
   12.8136  -14.9199    0.0000 O   0  0
   22.6630  -10.8782    0.0000 O   0  0
   23.3764  -11.2882    0.0000 C   0  0  2  0  0  0
   23.3542  -12.0886    0.0000 O   0  0
   24.0856  -10.9072    0.0000 C   0  0  1  0  0  0
   24.0386  -12.5240    0.0000 C   0  0  1  0  0  0
   24.7809  -11.3282    0.0000 C   0  0  2  0  0  0
   24.1187  -10.0958    0.0000 O   0  0
   24.7554  -12.1404    0.0000 C   0  0  2  0  0  0
   24.0165  -13.3363    0.0000 C   0  0
   25.4977  -10.9439    0.0000 O   0  0
   25.4424  -12.5718    0.0000 O   0  0
    7.1584  -15.7000    0.0000 O   0  0
   23.2910  -13.7293    0.0000 O   0  0
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  6 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  6
 11 14  1  0
 11 15  1  6
 12 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
  6  8  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  6
 26 29  1  6
 27 30  1  1
 31 30  1  1
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 34 38  1  1
 35 39  1  1
 37 40  1  6
 26 27  1  0
 35 37  1  0
 16 17  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
 41 42  1  0
 43 41  1  1
 41 44  1  0
 41 45  1  1
 42 46  1  0
 42 47  1  1
 43 48  1  0
 43 49  1  0
 44 50  1  0
 46 51  1  0
 46 52  1  6
 48 53  1  1
 49 54  1  0
 49 55  1  6
 51 56  1  0
 52 57  1  0
 54 58  1  0
 54 59  1  6
 56 60  1  0
 56 61  1  0
 56 62  1  1
 58 63  1  0
 60 64  1  1
 60 65  1  0
 61 66  1  6
 63 67  1  0
 65 68  1  0
 67 69  1  0
 67 70  2  0
 68 71  1  1
 69 72  1  0
 73 72  1  1
 73 74  1  0
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  6
 76 79  1  0
 76 80  1  1
 77 81  1  1
 79 82  1  6
 47 48  1  0
 51 50  1  1
 53 54  1  0
 57 61  1  0
 66 68  1  0
 77 79  1  0
 21 71  1  1
  1 64  1  1
 38 83  1  0
 80 84  1  0
M  END
> <Source_Id>
C08892

> <Synonyms>
Convallamaroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convallamaroside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O[C@@H]3C[C@@H](C[C@H]4CC[C@@H]5[C@H](CC[C@@]6(C)[C@H]5C[C@@H]7O[C@](O)(CCC(=C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)[C@H]67)[C@
@]34C)O[C@@H]9O[C@@H](C)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5896

> <Molecular_Formula>
C57H94O27

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1210.598255

$$$$

  SciTegic01210910582D

 41 47  0  0  0  0            999 V2000
    1.5750  -14.4875    0.0000 C   0  0  1  0  0  0
    1.5761  -15.2924    0.0000 C   0  0  1  0  0  0
    0.8728  -14.0899    0.0000 O   0  0
    0.8826  -15.7003    0.0000 C   0  0  2  0  0  0
    2.2735  -15.6913    0.0000 O   0  0
    0.1763  -14.4961    0.0000 C   0  0
    0.1821  -15.2997    0.0000 C   0  0  2  0  0  0
    0.8836  -16.5053    0.0000 O   0  0
   -0.5144  -15.7059    0.0000 O   0  0
    6.4780  -11.6829    0.0000 C   0  0  1  0  0  0
    6.4711  -12.4863    0.0000 C   0  0  2  0  0  0
    7.1711  -11.2794    0.0000 C   0  0  2  0  0  0
    5.7849  -11.2725    0.0000 C   0  0
    6.4711  -10.8794    0.0000 C   0  0
    5.7711  -12.8829    0.0000 C   0  0  1  0  0  0
    7.8608  -12.4932    0.0000 C   0  0
    7.8642  -11.6898    0.0000 C   0  0  2  0  0  0
    7.1711  -10.4760    0.0000 C   0  0  1  0  0  0
    5.0849  -11.6725    0.0000 C   0  0
    5.0780  -12.4725    0.0000 C   0  0  2  0  0  0
    5.7711  -13.6829    0.0000 C   0  0
    8.5573  -11.2829    0.0000 O   0  0
    8.5539  -10.4794    0.0000 C   0  0  2  0  0  0
    6.6022   -9.9070    0.0000 C   0  0
    4.3849  -12.8725    0.0000 C   0  0  2  0  0  0
    5.0711  -14.0794    0.0000 C   0  0
    9.2504  -10.8829    0.0000 C   0  0
    8.5573   -9.6760    0.0000 O   0  0
    4.3815  -13.6794    0.0000 C   0  0  2  0  0  0
    3.6884  -12.4691    0.0000 C   0  0  1  0  0  0
    4.3780  -12.0656    0.0000 C   0  0
    9.9470  -10.4794    0.0000 C   0  0
    9.2539   -9.2725    0.0000 C   0  0
    3.6884  -14.0794    0.0000 C   0  0
    4.3711  -14.4794    0.0000 O   0  0
    2.9884  -12.8725    0.0000 C   0  0
    3.6884  -11.6656    0.0000 O   0  0
    9.9504   -9.6760    0.0000 C   0  0  1  0  0  0
    2.9884  -13.6794    0.0000 C   0  0  2  0  0  0
   10.6470   -9.2725    0.0000 C   0  0
    2.2918  -14.0794    0.0000 O   0  0
  4  8  1  1
  7  9  1  1
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
 10 11  1  0
 12 10  1  1
 10 13  1  0
 10 14  1  1
 11 15  1  0
 11 16  1  1
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 15 21  1  6
 17 22  1  1
 18 23  1  0
 18 24  1  6
 20 25  1  0
 21 26  1  0
 23 27  1  0
 23 28  1  6
 25 29  1  0
 25 30  1  0
 25 31  1  1
 27 32  1  0
 28 33  1  0
 29 34  1  0
 29 35  1  1
 30 36  1  0
 30 37  1  1
 32 38  1  0
 34 39  1  0
 38 40  1  1
 39 41  1  1
 16 17  1  0
 20 19  1  1
 22 23  1  0
 26 29  1  0
 33 38  1  0
 36 39  1  0
  1 41  1  1
M  END
> <Source_Id>
C08893

> <Synonyms>
Convallasaponin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convallasaponin A

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@]6(O)C[C@H](C[C@@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O

> <MMDid>
5897

> <Molecular_Formula>
C32H52O9

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.361135

$$$$

  SciTegic01210910582D

 62 70  0  0  0  0            999 V2000
    3.6292  -14.7333    0.0000 C   0  0  1  0  0  0
    4.3332  -14.3303    0.0000 C   0  0  1  0  0  0
    3.6242  -15.5429    0.0000 O   0  0
    5.0275  -14.7356    0.0000 C   0  0  1  0  0  0
    4.3300  -13.5205    0.0000 O   0  0
    4.3233  -15.9495    0.0000 C   0  0  2  0  0  0
    5.0213  -15.5499    0.0000 C   0  0  2  0  0  0
    5.7303  -14.3372    0.0000 O   0  0
    4.3166  -16.7562    0.0000 C   0  0
    5.7204  -15.9565    0.0000 O   0  0
   -0.5958  -14.7875    0.0000 C   0  0  2  0  0  0
   -1.2885  -14.3730    0.0000 O   0  0
   -0.6094  -15.6018    0.0000 C   0  0  1  0  0  0
   -2.0012  -14.7683    0.0000 C   0  0  1  0  0  0
   -1.3159  -15.9939    0.0000 C   0  0  2  0  0  0
    0.0959  -16.0253    0.0000 O   0  0
   -2.0132  -15.5779    0.0000 C   0  0  2  0  0  0
   -2.6955  -14.3507    0.0000 C   0  0
   -1.3295  -16.8004    0.0000 O   0  0
   -2.7197  -15.9699    0.0000 O   0  0
   -2.6869  -13.5343    0.0000 O   0  0
    2.1917  -13.1208    0.0000 C   0  0  1  0  0  0
    2.2091  -13.9316    0.0000 C   0  0  1  0  0  0
    1.4906  -12.7353    0.0000 O   0  0
    1.5272  -14.3536    0.0000 C   0  0  2  0  0  0
    2.9199  -14.3225    0.0000 O   0  0
    0.7989  -13.1519    0.0000 C   0  0  1  0  0  0
    0.8165  -13.9626    0.0000 C   0  0  1  0  0  0
    1.5346  -15.1595    0.0000 O   0  0
    0.0881  -12.7609    0.0000 C   0  0
    0.1228  -14.3829    0.0000 O   0  0
    0.0689  -11.9532    0.0000 O   0  0
    7.2052  -10.4999    0.0000 C   0  0  2  0  0  0
    7.9053  -10.1081    0.0000 C   0  0  2  0  0  0
    7.1872  -11.3042    0.0000 C   0  0  2  0  0  0
    6.5043  -10.0908    0.0000 C   0  0
    7.1906   -9.6887    0.0000 C   0  0
    8.6089  -10.5171    0.0000 C   0  0  2  0  0  0
    7.9087   -9.2969    0.0000 C   0  0  1  0  0  0
    6.4905  -11.7064    0.0000 C   0  0  1  0  0  0
    8.5883  -11.3249    0.0000 C   0  0
    5.8008  -10.4861    0.0000 C   0  0
    9.2987  -10.1115    0.0000 O   0  0
    9.3022   -9.2969    0.0000 C   0  0  2  0  0  0
    7.3362   -8.7250    0.0000 C   0  0
    5.7939  -11.2973    0.0000 C   0  0  2  0  0  0
    6.4905  -12.5176    0.0000 C   0  0
   10.0023   -9.6990    0.0000 C   0  0
    9.3022   -8.4891    0.0000 O   0  0
    5.0936  -11.6995    0.0000 C   0  0  2  0  0  0
    5.7835  -12.9086    0.0000 C   0  0
   10.7025   -9.2969    0.0000 C   0  0
   10.0023   -8.0835    0.0000 C   0  0
    5.0936  -12.4996    0.0000 C   0  0
    4.3935  -11.2939    0.0000 C   0  0
    5.0868  -10.8883    0.0000 C   0  0
   10.7025   -8.4926    0.0000 C   0  0  2  0  0  0
    4.3935  -12.9086    0.0000 C   0  0
    3.6934  -11.6995    0.0000 C   0  0
   11.4026   -8.0835    0.0000 C   0  0
    3.6934  -12.4996    0.0000 C   0  0  2  0  0  0
    2.9932  -12.9086    0.0000 O   0  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
 15 17  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
  6  7  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 25 28  1  0
 25 29  1  1
 27 30  1  1
 28 31  1  6
 30 32  1  0
 27 28  1  0
 11 12  1  0
 11 13  1  0
 34 33  1  1
 33 35  1  0
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  1  1
 36 42  1  0
 38 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 40 47  1  6
 44 48  1  0
 44 49  1  6
 46 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 50 55  1  0
 50 56  1  1
 52 57  1  0
 54 58  1  0
 55 59  1  0
 57 60  1  6
 58 61  1  0
 61 62  1  1
 38 41  1  0
 46 42  1  1
 43 44  1  0
 51 54  2  0
 53 57  1  0
 59 61  1  0
 22 62  1  1
 11 31  1  1
  1 26  1  1
M  END
> <Source_Id>
C08894

> <Synonyms>
Deltonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deltonin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H]
(O)[C@@H](O)[C@H]9O

> <MMDid>
5898

> <Molecular_Formula>
C45H72O17

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.476955

$$$$

  SciTegic01210910582D

 74 82  0  0  0  0            999 V2000
   23.4425  -12.0933    0.0000 C   0  0  2  0  0  0
   23.4425  -12.9023    0.0000 O   0  0
   24.1505  -11.6872    0.0000 C   0  0  1  0  0  0
   24.1402  -13.3161    0.0000 C   0  0  1  0  0  0
   24.8593  -12.0968    0.0000 C   0  0  2  0  0  0
   24.1505  -10.8748    0.0000 O   0  0
   24.8517  -12.9133    0.0000 C   0  0  2  0  0  0
   24.1291  -14.1249    0.0000 C   0  0
   25.5563  -11.6941    0.0000 O   0  0
   25.5494  -13.3195    0.0000 O   0  0
   13.5375  -17.7875    0.0000 C   0  0  1  0  0  0
   14.2343  -17.3700    0.0000 C   0  0  1  0  0  0
   13.5562  -18.6025    0.0000 O   0  0
   14.9482  -17.7646    0.0000 C   0  0  1  0  0  0
   14.2188  -16.5539    0.0000 O   0  0
   14.2727  -18.9946    0.0000 C   0  0  2  0  0  0
   14.9592  -18.5665    0.0000 C   0  0  2  0  0  0
   15.6447  -17.3384    0.0000 O   0  0
   14.2864  -19.8078    0.0000 C   0  0
   15.6819  -18.9677    0.0000 O   0  0
    9.2041  -17.5500    0.0000 C   0  0  2  0  0  0
    8.4947  -17.1374    0.0000 O   0  0
    9.1985  -18.3712    0.0000 C   0  0  1  0  0  0
    7.7911  -17.5436    0.0000 C   0  0  1  0  0  0
    8.4847  -18.7664    0.0000 C   0  0  2  0  0  0
    9.9112  -18.7898    0.0000 O   0  0
    7.7818  -18.3582    0.0000 C   0  0  2  0  0  0
    7.0864  -17.1324    0.0000 C   0  0
    8.4831  -19.5806    0.0000 O   0  0
    7.0727  -18.7547    0.0000 O   0  0
    7.0903  -16.3082    0.0000 O   0  0
   12.1375  -16.1459    0.0000 C   0  0  1  0  0  0
   12.1249  -16.9608    0.0000 C   0  0  1  0  0  0
   11.4380  -15.7327    0.0000 O   0  0
   11.4229  -17.3604    0.0000 C   0  0  2  0  0  0
   12.8261  -17.3791    0.0000 O   0  0
   10.7274  -16.1320    0.0000 C   0  0  1  0  0  0
   10.7251  -16.9443    0.0000 C   0  0  1  0  0  0
   11.4034  -18.1802    0.0000 O   0  0
   10.0315  -15.7129    0.0000 C   0  0
   10.0080  -17.3398    0.0000 O   0  0
   10.0387  -14.8988    0.0000 O   0  0
   17.0909  -13.3147    0.0000 C   0  0  1  0  0  0
   17.0806  -14.1312    0.0000 C   0  0  2  0  0  0
   17.7920  -12.9265    0.0000 C   0  0  2  0  0  0
   16.3863  -12.9051    0.0000 C   0  0
   17.0841  -12.5024    0.0000 C   0  0
   16.3794  -14.5339    0.0000 C   0  0  1  0  0  0
   18.4863  -14.1416    0.0000 C   0  0
   18.5009  -13.3326    0.0000 C   0  0  2  0  0  0
   17.8031  -12.1065    0.0000 C   0  0  1  0  0  0
   15.6817  -13.3043    0.0000 C   0  0
   15.6782  -14.1167    0.0000 C   0  0  2  0  0  0
   16.3794  -15.3463    0.0000 C   0  0
   19.1978  -12.9265    0.0000 O   0  0
   19.1978  -12.1141    0.0000 C   0  0  2  0  0  0
   17.2243  -11.5276    0.0000 C   0  0
   14.9661  -14.5194    0.0000 C   0  0  2  0  0  0
   15.6707  -15.7414    0.0000 C   0  0
   19.8989  -11.7003    0.0000 C   0  0
   19.1944  -11.2976    0.0000 O   0  0
   14.9661  -15.3318    0.0000 C   0  0
   14.2649  -14.1133    0.0000 C   0  0
   14.9626  -13.7106    0.0000 C   0  0
   20.6036  -12.1065    0.0000 C   0  0
   14.2649  -15.7414    0.0000 C   0  0
   13.5603  -14.5194    0.0000 C   0  0
   21.3088  -11.6969    0.0000 C   0  0  2  0  0  0
   13.5603  -15.3318    0.0000 C   0  0  2  0  0  0
   22.0135  -12.0996    0.0000 C   0  0
   21.3088  -10.8845    0.0000 C   0  0
   12.8557  -15.7414    0.0000 O   0  0
   22.7262  -11.6839    0.0000 O   0  0
   23.4090  -14.5275    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
 16 17  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  1
 37 40  1  1
 38 41  1  6
 40 42  1  0
 37 38  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 28 31  1  0
 25 27  1  0
 11 12  1  0
 11 13  1  0
 43 44  1  0
 45 43  1  1
 43 46  1  0
 43 47  1  1
 44 48  1  0
 44 49  1  1
 45 50  1  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 48 54  1  6
 50 55  1  1
 51 56  1  0
 51 57  1  6
 53 58  1  0
 54 59  1  0
 56 60  1  0
 56 61  1  6
 58 62  1  0
 58 63  1  0
 58 64  1  1
 60 65  1  0
 62 66  1  0
 63 67  1  0
 65 68  1  0
 66 69  1  0
 68 70  1  0
 68 71  1  1
 69 72  1  1
 49 50  1  0
 53 52  1  1
 55 56  1  0
 59 62  2  0
 67 69  1  0
 32 72  1  1
 21 41  1  1
 11 36  1  1
  1  2  1  0
 70 73  1  0
  1 73  1  1
  1  3  1  0
  8 74  1  0
M  END
> <Source_Id>
C08895

> <Synonyms>
Deltoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deltoside

> <Canonical_Smiles>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)
[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O

> <MMDid>
5899

> <Molecular_Formula>
C51H84O23

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1064.540345

$$$$

  SciTegic01210910582D

 32 37  0  0  0  0            999 V2000
    0.1345    0.1724    0.0000 C   0  0  2  0  0  0
    0.8276    0.5621    0.0000 C   0  0  2  0  0  0
    0.1241   -0.6172    0.0000 C   0  0  2  0  0  0
   -0.5517    0.5759    0.0000 C   0  0
    0.1310    0.9690    0.0000 C   0  0
    1.5172    0.1552    0.0000 C   0  0  2  0  0  0
    0.8276    1.3586    0.0000 C   0  0  1  0  0  0
   -0.5621   -1.0138    0.0000 C   0  0  1  0  0  0
    1.4966   -0.6345    0.0000 C   0  0  1  0  0  0
   -1.2448    0.1862    0.0000 C   0  0
    2.2000    0.5586    0.0000 O   0  0
    2.2000    1.3586    0.0000 C   0  0  2  0  0  0
    0.2621    1.9207    0.0000 C   0  0
   -1.2517   -0.6138    0.0000 C   0  0  2  0  0  0
   -0.5621   -1.8069    0.0000 C   0  0
    2.0552   -1.2000    0.0000 O   0  0
    2.8897    0.9586    0.0000 C   0  0
    2.2034    2.1517    0.0000 O   0  0
   -1.9414   -1.0069    0.0000 C   0  0  2  0  0  0
   -1.2586   -2.2034    0.0000 C   0  0
    3.5759    1.3552    0.0000 C   0  0
    2.8897    2.5483    0.0000 C   0  0
   -1.9448   -1.8000    0.0000 C   0  0  1  0  0  0
   -2.6276   -0.6103    0.0000 C   0  0
   -1.9483   -0.2103    0.0000 C   0  0
    3.5793    2.1483    0.0000 C   0  0  2  0  0  0
   -2.6276   -2.2000    0.0000 C   0  0
   -3.3207   -1.0069    0.0000 C   0  0  2  0  0  0
    4.2690    2.5483    0.0000 C   0  0
   -3.3207   -1.8000    0.0000 C   0  0  2  0  0  0
   -4.0103   -0.6103    0.0000 O   0  0
   -4.0103   -2.2000    0.0000 O   0  0
  2  1  1  1
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  6
  8 14  1  0
  8 15  1  6
  9 16  1  1
 12 17  1  0
 12 18  1  6
 14 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  1
 21 26  1  0
 23 27  1  1
 24 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  1  6
 30 32  1  1
  6  9  1  0
 14 10  1  1
 11 12  1  0
 20 23  1  0
 22 26  1  0
 28 30  1  0
M  END
> <Source_Id>
C08896

> <Synonyms>
Digitogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Digitogenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5900

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910582D

 61 69  0  0  0  0            999 V2000
   -0.5700  -14.8596    0.0000 C   0  0  1  0  0  0
   -0.5727  -15.6728    0.0000 C   0  0  1  0  0  0
   -1.2749  -14.4572    0.0000 O   0  0
   -1.2732  -16.0753    0.0000 C   0  0  1  0  0  0
    0.1422  -16.0854    0.0000 O   0  0
   -1.9823  -14.8548    0.0000 C   0  0  2  0  0  0
   -1.9734  -15.6740    0.0000 C   0  0  2  0  0  0
   -1.2741  -16.8915    0.0000 O   0  0
   -2.6825  -14.4536    0.0000 C   0  0
   -2.6837  -16.0735    0.0000 O   0  0
    3.6750  -14.8625    0.0000 C   0  0  1  0  0  0
    4.3757  -14.4605    0.0000 C   0  0  1  0  0  0
    3.6715  -15.6776    0.0000 O   0  0
    5.0819  -14.8687    0.0000 C   0  0  1  0  0  0
    4.3835  -13.6461    0.0000 O   0  0
    4.3699  -16.0861    0.0000 C   0  0  2  0  0  0
    5.0753  -15.6855    0.0000 C   0  0  2  0  0  0
    5.7842  -14.4698    0.0000 O   0  0
    4.3638  -16.9106    0.0000 C   0  0
    5.7750  -16.0893    0.0000 O   0  0
    2.2625  -13.2375    0.0000 C   0  0  1  0  0  0
    2.2613  -14.0437    0.0000 C   0  0  1  0  0  0
    1.5574  -12.8296    0.0000 O   0  0
    1.5600  -14.4536    0.0000 C   0  0  2  0  0  0
    2.9665  -14.4516    0.0000 O   0  0
    0.8599  -13.2330    0.0000 C   0  0  1  0  0  0
    0.8549  -14.0457    0.0000 C   0  0  1  0  0  0
    1.5587  -15.2598    0.0000 O   0  0
    0.1527  -12.8286    0.0000 C   0  0
    0.1540  -14.4551    0.0000 O   0  0
    0.1530  -12.0171    0.0000 O   0  0
    7.1909  -10.4163    0.0000 C   0  0  2  0  0  0
    7.9022  -10.0176    0.0000 C   0  0  2  0  0  0
    7.1806  -11.2206    0.0000 C   0  0  2  0  0  0
    6.4977  -10.0038    0.0000 C   0  0
    7.1841   -9.5982    0.0000 C   0  0
    8.6057  -10.4266    0.0000 C   0  0  2  0  0  0
    7.9056   -9.2064    0.0000 C   0  0  1  0  0  0
    6.4839  -11.6193    0.0000 C   0  0  1  0  0  0
    8.5850  -11.2378    0.0000 C   0  0
    5.7941  -10.4025    0.0000 C   0  0
    9.2956  -10.0210    0.0000 O   0  0
    9.2990   -9.2064    0.0000 C   0  0  2  0  0  0
    7.3262   -8.6345    0.0000 C   0  0
    5.7872  -11.2137    0.0000 C   0  0  2  0  0  0
    6.4839  -12.4305    0.0000 C   0  0
    9.9991   -9.6154    0.0000 C   0  0
    9.2990   -8.4027    0.0000 O   0  0
    5.0905  -11.6124    0.0000 C   0  0  2  0  0  0
    5.7837  -12.8327    0.0000 C   0  0
   10.6958   -9.2064    0.0000 C   0  0
   10.0026   -8.0005    0.0000 C   0  0
    5.0836  -12.4270    0.0000 C   0  0
    4.3835  -11.2102    0.0000 C   0  0
    5.0802  -10.8046    0.0000 C   0  0
   10.7027   -8.4061    0.0000 C   0  0  2  0  0  0
    4.3835  -12.8292    0.0000 C   0  0
    3.6833  -11.6124    0.0000 C   0  0
   11.4029   -8.0005    0.0000 C   0  0
    3.6833  -12.4270    0.0000 C   0  0  2  0  0  0
    2.9832  -12.8292    0.0000 O   0  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
 16 17  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  1
 26 29  1  1
 27 30  1  6
 29 31  1  0
 26 27  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 33 32  1  1
 32 34  1  0
 32 35  1  0
 32 36  1  1
 33 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  1  1
 35 41  1  0
 37 42  1  1
 38 43  1  0
 38 44  1  6
 39 45  1  0
 39 46  1  6
 43 47  1  0
 43 48  1  6
 45 49  1  0
 46 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  0
 49 55  1  1
 51 56  1  0
 53 57  1  0
 54 58  1  0
 56 59  1  6
 57 60  1  0
 60 61  1  1
 37 40  1  0
 45 41  1  1
 42 43  1  0
 50 53  2  0
 52 56  1  0
 58 60  1  0
 21 61  1  1
 11 25  1  1
  1 30  1  1
M  END
> <Source_Id>
C08897

> <Synonyms>
Dioscin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dioscin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H]
(O)[C@@H](O)[C@H]9O

> <MMDid>
5901

> <Molecular_Formula>
C45H72O16

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.48204

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    2.1345    1.2966    0.0000 C   0  0  2  0  0  0
    0.7621    1.2966    0.0000 C   0  0  2  0  0  0
    2.1345    0.4966    0.0000 O   0  0
    2.8241    0.9000    0.0000 C   0  0
    2.1379    2.0931    0.0000 O   0  0
    0.7621    0.5000    0.0000 C   0  0  1  0  0  0
    0.1966    1.8655    0.0000 C   0  0
    1.4517    0.1000    0.0000 C   0  0  2  0  0  0
    3.5103    1.2931    0.0000 C   0  0
    2.8241    2.4862    0.0000 C   0  0
    0.0690    0.1103    0.0000 C   0  0  2  0  0  0
    1.4310   -0.6966    0.0000 C   0  0
    3.5138    2.0931    0.0000 C   0  0  2  0  0  0
    0.0621   -0.6793    0.0000 C   0  0  1  0  0  0
   -0.6172    0.5172    0.0000 C   0  0
    0.0655    0.9103    0.0000 C   0  0
    4.2034    2.4862    0.0000 C   0  0
   -0.6276   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.3103    0.1241    0.0000 C   0  0
   -1.3172   -0.6690    0.0000 C   0  0  2  0  0  0
   -0.6276   -1.8690    0.0000 C   0  0
   -2.0069   -1.0690    0.0000 C   0  0  2  0  0  0
   -1.3241   -2.2621    0.0000 C   0  0
   -2.0103   -1.8621    0.0000 C   0  0
   -2.6931   -0.6690    0.0000 C   0  0
   -2.0138   -0.2690    0.0000 C   0  0
   -2.6931   -2.2586    0.0000 C   0  0
   -3.3862   -1.0690    0.0000 C   0  0
   -3.3862   -1.8621    0.0000 C   0  0  2  0  0  0
   -4.0759   -2.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  6
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 25 28  1  0
 27 29  1  0
 29 30  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  2  0
 28 29  1  0
M  END
> <Source_Id>
C08898

> <Synonyms>
Diosgenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diosgenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5902

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910582D

 31 36  0  0  0  0            999 V2000
    2.2655    1.3172    0.0000 C   0  0  2  0  0  0
    0.8931    1.3172    0.0000 C   0  0  2  0  0  0
    2.2655    0.5172    0.0000 O   0  0
    2.9552    0.9207    0.0000 C   0  0
    2.2690    2.1138    0.0000 O   0  0
    0.8931    0.5207    0.0000 C   0  0  1  0  0  0
    0.3276    1.8862    0.0000 C   0  0
    1.5828    0.1207    0.0000 C   0  0  2  0  0  0
    3.6448    1.3138    0.0000 C   0  0
    2.9552    2.5103    0.0000 C   0  0
    0.2034    0.1345    0.0000 C   0  0  2  0  0  0
    1.5621   -0.6759    0.0000 C   0  0
    3.6448    2.1138    0.0000 C   0  0  2  0  0  0
    0.1931   -0.6586    0.0000 C   0  0  1  0  0  0
   -0.4862    0.5379    0.0000 C   0  0
    0.1966    0.9345    0.0000 C   0  0
    4.3345    2.5069    0.0000 C   0  0
   -0.4966   -1.0483    0.0000 C   0  0  1  0  0  0
   -1.1759    0.1448    0.0000 C   0  0
   -1.1828   -0.6483    0.0000 C   0  0  2  0  0  0
   -0.4966   -1.8483    0.0000 C   0  0
   -1.8759   -1.0448    0.0000 C   0  0  2  0  0  0
   -1.1897   -2.2414    0.0000 C   0  0
   -1.8793   -1.8414    0.0000 C   0  0  1  0  0  0
   -2.5621   -0.6448    0.0000 C   0  0
   -1.8828   -0.2448    0.0000 C   0  0
   -2.5621   -2.2379    0.0000 C   0  0
   -3.2552   -1.0448    0.0000 C   0  0  2  0  0  0
   -3.2552   -1.8414    0.0000 C   0  0  2  0  0  0
   -3.9414   -0.6448    0.0000 O   0  0
   -3.9414   -2.2379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  6
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  1
 25 28  1  0
 27 29  1  0
 28 30  1  6
 29 31  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  1  0
 28 29  1  0
M  END
> <Source_Id>
C08899

> <Synonyms>
Gitogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gitogenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5903

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910582D

 73 82  0  0  0  0            999 V2000
   14.1887  -17.7192    0.0000 C   0  0  2  0  0  0
   14.1651  -18.5147    0.0000 O   0  0
   14.9075  -17.3417    0.0000 C   0  0  1  0  0  0
   14.8441  -18.9417    0.0000 C   0  0  1  0  0  0
   15.5836  -17.7639    0.0000 C   0  0  2  0  0  0
   14.9373  -16.5347    0.0000 O   0  0
   15.5505  -18.5648    0.0000 C   0  0  1  0  0  0
   14.8230  -19.7484    0.0000 C   0  0
   16.2988  -17.3870    0.0000 O   0  0
   16.2340  -18.9918    0.0000 O   0  0
   12.1834  -15.6709    0.0000 C   0  0  1  0  0  0
   12.1633  -16.4809    0.0000 C   0  0  1  0  0  0
   11.4910  -15.2578    0.0000 O   0  0
   11.4629  -16.8751    0.0000 C   0  0  1  0  0  0
   12.8684  -16.9020    0.0000 O   0  0
   10.7868  -15.6454    0.0000 C   0  0  1  0  0  0
   11.4487  -17.6732    0.0000 O   0  0
   10.7771  -16.4582    0.0000 C   0  0  1  0  0  0
   10.0993  -15.2397    0.0000 C   0  0
   10.7410  -18.0841    0.0000 C   0  0  1  0  0  0
   10.0734  -16.8470    0.0000 O   0  0
   10.1026  -14.4312    0.0000 O   0  0
   10.7306  -18.8928    0.0000 C   0  0  1  0  0  0
   10.0424  -17.6674    0.0000 O   0  0
   10.0185  -19.2824    0.0000 C   0  0  2  0  0  0
   11.4147  -19.3067    0.0000 O   0  0
    9.3467  -18.0669    0.0000 C   0  0
    9.3345  -18.8687    0.0000 C   0  0  1  0  0  0
   10.0033  -20.0858    0.0000 O   0  0
    8.6272  -19.2579    0.0000 O   0  0
   14.9670  -14.0531    0.0000 C   0  0  2  0  0  0
   14.2780  -13.6526    0.0000 O   0  0
   14.9725  -14.8596    0.0000 C   0  0  1  0  0  0
   13.5839  -14.0561    0.0000 C   0  0  1  0  0  0
   14.2851  -15.2583    0.0000 C   0  0  2  0  0  0
   15.6788  -15.2591    0.0000 O   0  0
   13.5865  -14.8608    0.0000 C   0  0  1  0  0  0
   12.8887  -13.6598    0.0000 C   0  0
   14.2876  -16.0630    0.0000 O   0  0
   12.8925  -15.2708    0.0000 O   0  0
   12.8880  -12.8521    0.0000 O   0  0
   19.8527  -11.2560    0.0000 C   0  0  2  0  0  0
   20.5573  -10.8679    0.0000 C   0  0  2  0  0  0
   19.8492  -12.0650    0.0000 C   0  0  2  0  0  0
   19.1627  -10.8610    0.0000 C   0  0
   19.8527  -10.4547    0.0000 C   0  0
   21.2468  -11.2740    0.0000 C   0  0  2  0  0  0
   20.5573  -10.0666    0.0000 C   0  0  1  0  0  0
   19.1482  -12.4567    0.0000 C   0  0  1  0  0  0
   21.2288  -12.0719    0.0000 C   0  0
   18.4691  -11.2491    0.0000 C   0  0
   21.9409  -10.8790    0.0000 O   0  0
   21.9409  -10.0666    0.0000 C   0  0  2  0  0  0
   19.9820   -9.4988    0.0000 C   0  0
   18.4581  -12.0505    0.0000 C   0  0  2  0  0  0
   19.1482  -13.2614    0.0000 C   0  0
   22.6346  -10.4727    0.0000 C   0  0
   21.9409   -9.2686    0.0000 O   0  0
   17.7611  -12.4490    0.0000 C   0  0  2  0  0  0
   18.4512  -13.6565    0.0000 C   0  0
   23.3238  -10.0700    0.0000 C   0  0
   22.6346   -8.8667    0.0000 C   0  0
   17.7577  -13.2469    0.0000 C   0  0  1  0  0  0
   17.0710  -12.0471    0.0000 C   0  0
   17.7542  -11.6477    0.0000 C   0  0
   23.3315   -9.2686    0.0000 C   0  0  2  0  0  0
   17.0710  -13.6530    0.0000 C   0  0
   16.3665  -12.4490    0.0000 C   0  0  2  0  0  0
   24.0217   -8.8702    0.0000 C   0  0
   16.3665  -13.2469    0.0000 C   0  0  2  0  0  0
   15.6805  -12.0471    0.0000 O   0  0
   15.6805  -13.6530    0.0000 O   0  0
   14.1064  -20.1381    0.0000 O   0  0
 24 27  1  0
 25 28  1  0
 25 29  1  1
 28 30  1  6
 16 18  1  0
 27 28  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  1
 14 18  1  0
 16 19  1  1
 20 17  1  1
  7 10  1  1
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
 18 21  1  6
 19 22  1  0
 20 23  1  0
 20 24  1  0
 23 25  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 34 38  1  1
 35 39  1  1
 37 40  1  1
 38 41  1  0
 35 37  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 43 42  1  1
 42 44  1  0
 42 45  1  0
 42 46  1  1
 43 47  1  0
 43 48  1  0
 44 49  1  0
 44 50  1  1
 45 51  1  0
 47 52  1  1
 48 53  1  0
 48 54  1  6
 49 55  1  0
 49 56  1  6
 53 57  1  0
 53 58  1  6
 55 59  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 59 64  1  0
 59 65  1  1
 61 66  1  0
 63 67  1  1
 64 68  1  0
 66 69  1  6
 67 70  1  0
 68 71  1  6
 70 72  1  1
 47 50  1  0
 55 51  1  1
 52 53  1  0
 60 63  1  0
 62 66  1  0
 68 70  1  0
 31 72  1  1
 11 40  1  1
  1 15  1  1
 23 26  1  6
  8 73  1  0
M  END
> <Source_Id>
C08900

> <Synonyms>
Gitonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gitonin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10
O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5904

> <Molecular_Formula>
C50H82O23

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.524695

$$$$

  SciTegic01210910582D

 62 70  0  0  0  0            999 V2000
    2.9625  -12.8708    0.0000 C   0  0  1  0  0  0
    2.9509  -13.6807    0.0000 C   0  0  1  0  0  0
    2.2614  -12.4563    0.0000 O   0  0
    2.2511  -14.0757    0.0000 C   0  0  1  0  0  0
    3.6519  -14.0953    0.0000 O   0  0
    1.5588  -12.8495    0.0000 C   0  0  1  0  0  0
    2.2442  -14.8843    0.0000 O   0  0
    1.5431  -13.6659    0.0000 C   0  0  1  0  0  0
    4.3614  -14.5229    0.0000 C   0  0  1  0  0  0
    0.8576  -12.4349    0.0000 C   0  0
    1.5312  -15.2883    0.0000 C   0  0  2  0  0  0
    0.8418  -14.0638    0.0000 O   0  0
    5.0688  -14.1285    0.0000 C   0  0  1  0  0  0
    4.3456  -15.3263    0.0000 O   0  0
    0.8687  -11.6327    0.0000 O   0  0
    0.8331  -14.8754    0.0000 O   0  0
    1.5260  -16.0939    0.0000 C   0  0  1  0  0  0
    5.7681  -14.5461    0.0000 C   0  0  1  0  0  0
    5.0849  -13.3044    0.0000 O   0  0
    5.0356  -15.7512    0.0000 C   0  0  2  0  0  0
    0.1245  -15.2651    0.0000 C   0  0  1  0  0  0
    0.8168  -16.4913    0.0000 C   0  0  2  0  0  0
    2.2224  -16.5097    0.0000 O   0  0
    5.7517  -15.3571    0.0000 C   0  0  2  0  0  0
    6.4720  -14.1576    0.0000 O   0  0
    5.0181  -16.5575    0.0000 C   0  0
    0.1184  -16.0871    0.0000 C   0  0  2  0  0  0
   -0.5672  -14.8561    0.0000 C   0  0
    0.8096  -17.3086    0.0000 O   0  0
    6.4427  -15.7737    0.0000 O   0  0
   -0.5896  -16.4812    0.0000 O   0  0
   -0.5668  -14.0436    0.0000 O   0  0
    7.8914  -10.0445    0.0000 C   0  0  2  0  0  0
    8.5969   -9.6531    0.0000 C   0  0  2  0  0  0
    7.8810  -10.8480    0.0000 C   0  0  2  0  0  0
    7.1970   -9.6352    0.0000 C   0  0
    7.8845   -9.2301    0.0000 C   0  0
    9.2982  -10.0583    0.0000 C   0  0  2  0  0  0
    8.6003   -8.8352    0.0000 C   0  0  1  0  0  0
    7.1832  -11.2462    0.0000 C   0  0  1  0  0  0
    9.2767  -10.8694    0.0000 C   0  0
    6.4922  -10.0266    0.0000 C   0  0
    9.9926   -9.6566    0.0000 O   0  0
    9.9926   -8.8387    0.0000 C   0  0  2  0  0  0
    8.0253   -8.2678    0.0000 C   0  0
    6.4888  -10.8411    0.0000 C   0  0  2  0  0  0
    7.1832  -12.0608    0.0000 C   0  0
   10.6939   -9.2439    0.0000 C   0  0
    9.9960   -8.0352    0.0000 O   0  0
    5.7799  -11.2428    0.0000 C   0  0  2  0  0  0
    6.4743  -12.4625    0.0000 C   0  0
   11.3917   -8.8387    0.0000 C   0  0
   10.6973   -7.6259    0.0000 C   0  0
    5.7764  -12.0573    0.0000 C   0  0
    5.0786  -10.8376    0.0000 C   0  0
    5.7730  -10.4318    0.0000 C   0  0
   11.4027   -8.0352    0.0000 C   0  0  2  0  0  0
    5.0786  -12.4625    0.0000 C   0  0
    4.3807  -11.2428    0.0000 C   0  0
   12.1005   -7.6259    0.0000 C   0  0
    4.3807  -12.0573    0.0000 C   0  0  2  0  0  0
    3.6794  -12.4625    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  1
  4  8  1  0
  9  5  1  1
  6 10  1  1
 11  7  1  1
  8 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 13 18  1  0
 13 19  1  6
 14 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 18 25  1  6
 20 26  1  6
 21 27  1  0
 21 28  1  1
 22 29  1  1
 24 30  1  1
 27 31  1  6
 28 32  1  0
  6  8  1  0
 20 24  1  0
 22 27  1  0
 34 33  1  1
 33 35  1  0
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  1  1
 36 42  1  0
 38 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 40 47  1  6
 44 48  1  0
 44 49  1  6
 46 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 50 55  1  0
 50 56  1  1
 52 57  1  0
 54 58  1  0
 55 59  1  0
 57 60  1  6
 58 61  1  0
 61 62  1  1
 38 41  1  0
 46 42  1  1
 43 44  1  0
 51 54  2  0
 53 57  1  0
 59 61  1  0
  1 62  1  1
M  END
> <Source_Id>
C08901

> <Synonyms>
Gracillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gracillin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H]
(O)[C@@H](O)[C@H]9O

> <MMDid>
5905

> <Molecular_Formula>
C45H72O17

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.476955

$$$$

  SciTegic01210910582D

 31 36  0  0  0  0            999 V2000
    0.0897    0.0690    0.0000 C   0  0  2  0  0  0
    0.7793    0.4586    0.0000 C   0  0  2  0  0  0
    0.0793   -0.7207    0.0000 C   0  0  2  0  0  0
   -0.5966    0.4724    0.0000 C   0  0
    0.0862    0.8690    0.0000 C   0  0
    1.4690    0.0552    0.0000 C   0  0  2  0  0  0
    0.7828    1.2552    0.0000 C   0  0  1  0  0  0
   -0.6069   -1.1138    0.0000 C   0  0  1  0  0  0
    1.4517   -0.7379    0.0000 C   0  0
   -1.2897    0.0793    0.0000 C   0  0
   -0.5931    1.2690    0.0000 O   0  0
    2.1552    0.4552    0.0000 O   0  0
    2.1552    1.2517    0.0000 C   0  0  2  0  0  0
    0.2172    1.8207    0.0000 C   0  0
   -1.2966   -0.7138    0.0000 C   0  0  2  0  0  0
   -0.6069   -1.9103    0.0000 C   0  0
    2.8414    0.8552    0.0000 C   0  0
    2.1552    2.0517    0.0000 O   0  0
   -1.9862   -1.1103    0.0000 C   0  0  2  0  0  0
   -1.3035   -2.3034    0.0000 C   0  0
    3.5310    1.2517    0.0000 C   0  0
    2.8448    2.4448    0.0000 C   0  0
   -1.9897   -1.9069    0.0000 C   0  0  1  0  0  0
   -2.6724   -0.7103    0.0000 C   0  0
   -1.9931   -0.3103    0.0000 C   0  0
    3.5310    2.0483    0.0000 C   0  0  2  0  0  0
   -2.6724   -2.3000    0.0000 C   0  0
   -3.3655   -1.1103    0.0000 C   0  0
    4.2207    2.4448    0.0000 C   0  0
   -3.3655   -1.9069    0.0000 C   0  0  2  0  0  0
   -4.0552   -2.3034    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  6 12  1  1
  7 13  1  0
  7 14  1  6
  8 15  1  0
  8 16  1  6
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  1
 21 26  1  0
 23 27  1  1
 24 28  1  0
 26 29  1  6
 27 30  1  0
 30 31  1  1
  6  9  1  0
 15 10  1  1
 12 13  1  0
 20 23  1  0
 22 26  1  0
 28 30  1  0
M  END
> <Source_Id>
C08902

> <Synonyms>
Hecogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hecogenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC(=O)[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5906

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910582D

 64 71  0  0  0  0            999 V2000
   12.0958  -16.3334    0.0000 C   0  0  2  0  0  0
   12.0829  -17.1419    0.0000 O   0  0
   12.8009  -15.9409    0.0000 C   0  0  1  0  0  0
   12.7814  -17.5546    0.0000 C   0  0  1  0  0  0
   13.5024  -16.3433    0.0000 C   0  0  2  0  0  0
   12.8121  -15.1293    0.0000 O   0  0
   13.4913  -17.1635    0.0000 C   0  0  2  0  0  0
   12.7685  -18.3633    0.0000 C   0  0
   14.2086  -15.9542    0.0000 O   0  0
   14.1853  -17.5827    0.0000 O   0  0
   21.9333  -10.6792    0.0000 C   0  0  2  0  0  0
   21.9477  -11.4863    0.0000 O   0  0
   22.6283  -10.2632    0.0000 C   0  0  1  0  0  0
   22.6574  -11.8773    0.0000 C   0  0  1  0  0  0
   23.3338  -10.6502    0.0000 C   0  0  2  0  0  0
   22.6139   -9.4562    0.0000 O   0  0
   23.3518  -11.4648    0.0000 C   0  0  2  0  0  0
   22.6678  -12.6878    0.0000 C   0  0
   24.0248  -10.2342    0.0000 O   0  0
   24.0572  -11.8518    0.0000 O   0  0
   21.9623  -13.1072    0.0000 O   0  0
   10.6750  -14.7083    0.0000 C   0  0  1  0  0  0
   10.6764  -15.5208    0.0000 C   0  0  2  0  0  0
    9.9789  -14.3083    0.0000 O   0  0
   11.3842  -15.9228    0.0000 O   0  0
    9.9798  -15.9282    0.0000 C   0  0  2  0  0  0
    9.2806  -14.7186    0.0000 C   0  0  1  0  0  0
    9.2771  -15.5243    0.0000 C   0  0  1  0  0  0
    9.9812  -16.7407    0.0000 O   0  0
    8.5691  -14.3146    0.0000 C   0  0
    8.5805  -15.9318    0.0000 O   0  0
    8.5648  -13.5003    0.0000 O   0  0
   15.6107  -11.8926    0.0000 C   0  0  1  0  0  0
   15.5961  -12.6996    0.0000 C   0  0  2  0  0  0
   16.3093  -11.4945    0.0000 C   0  0  2  0  0  0
   14.9086  -11.4801    0.0000 C   0  0
   15.5996  -11.0820    0.0000 C   0  0
   14.9017  -13.0975    0.0000 C   0  0  1  0  0  0
   16.9933  -12.7141    0.0000 C   0  0
   17.0147  -11.9070    0.0000 C   0  0  2  0  0  0
   16.3127  -10.6840    0.0000 C   0  0  1  0  0  0
   14.2067  -11.8815    0.0000 C   0  0
   14.2067  -12.6850    0.0000 C   0  0  2  0  0  0
   14.9017  -13.9081    0.0000 C   0  0
   17.7056  -11.4980    0.0000 O   0  0
   17.7056  -10.6910    0.0000 C   0  0  2  0  0  0
   15.7371  -10.1085    0.0000 C   0  0
   13.4977  -13.0941    0.0000 C   0  0  2  0  0  0
   14.1963  -14.3060    0.0000 C   0  0
   18.4153  -10.2784    0.0000 C   0  0
   17.7056   -9.8770    0.0000 O   0  0
   13.4977  -13.8970    0.0000 C   0  0  2  0  0  0
   12.7991  -12.6850    0.0000 C   0  0
   13.4977  -12.2836    0.0000 C   0  0
   19.1097  -10.6840    0.0000 C   0  0
   12.7991  -14.3026    0.0000 C   0  0
   12.0937  -13.0941    0.0000 C   0  0
   19.8116  -10.2784    0.0000 C   0  0  2  0  0  0
   12.0937  -13.8970    0.0000 C   0  0  2  0  0  0
   20.5102  -10.6840    0.0000 C   0  0
   19.8116   -9.4680    0.0000 C   0  0
   11.3917  -14.3026    0.0000 O   0  0
   21.2208  -10.2709    0.0000 O   0  0
   12.0476  -18.7644    0.0000 O   0  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
 15 17  1  0
  1  2  1  0
  1  3  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  6
 23 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  1  1
 27 30  1  1
 28 31  1  6
 30 32  1  0
 27 28  1  0
 33 34  1  0
 35 33  1  1
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  1
 35 40  1  0
 35 41  1  0
 36 42  1  0
 38 43  1  0
 38 44  1  6
 40 45  1  1
 41 46  1  0
 41 47  1  6
 43 48  1  0
 44 49  1  0
 46 50  1  0
 46 51  1  6
 48 52  1  0
 48 53  1  0
 48 54  1  1
 50 55  1  0
 52 56  1  6
 53 57  1  0
 55 58  1  0
 56 59  1  0
 58 60  1  0
 58 61  1  1
 59 62  1  1
 39 40  1  0
 43 42  1  1
 45 46  1  0
 49 52  1  0
 57 59  1  0
 22 62  1  1
  2  4  1  0
 60 63  1  0
 11 63  1  1
  1 25  1  1
  3  5  1  0
  8 64  1  0
M  END
> <Source_Id>
C08904

> <Synonyms>
Officinalisnin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Officinalisnin I

> <Canonical_Smiles>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@H](CO)[
C@@H](O)[C@H](O)[C@H]8O

> <MMDid>
5907

> <Molecular_Formula>
C45H76O19

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.498085

$$$$

  SciTegic01210910582D

 62 69  0  0  0  0            999 V2000
   11.0375   -9.7542    0.0000 C   0  0  1  0  0  0
   11.7550   -9.3450    0.0000 C   0  0  1  0  0  0
   11.0325  -10.5796    0.0000 O   0  0
   12.4646   -9.7596    0.0000 C   0  0  1  0  0  0
   11.7544   -8.5291    0.0000 O   0  0
   11.7326  -10.9887    0.0000 C   0  0  2  0  0  0
   12.4518  -10.5766    0.0000 C   0  0  2  0  0  0
   13.1719   -9.3613    0.0000 O   0  0
   11.7294  -11.8112    0.0000 C   0  0
   13.1613  -10.9912    0.0000 O   0  0
    3.2235  -15.0641    0.0000 C   0  0  1  0  0  0
    3.9332  -14.6497    0.0000 C   0  0  1  0  0  0
    3.2248  -15.8837    0.0000 O   0  0
    4.6506  -15.0589    0.0000 C   0  0  1  0  0  0
    3.9331  -13.8254    0.0000 O   0  0
    3.9411  -16.2977    0.0000 C   0  0  2  0  0  0
    4.6524  -15.8862    0.0000 C   0  0  2  0  0  0
    5.3591  -14.6491    0.0000 O   0  0
    3.9316  -17.1057    0.0000 C   0  0
    5.3574  -16.2809    0.0000 O   0  0
    1.8013  -13.4171    0.0000 C   0  0  1  0  0  0
    1.7985  -14.2371    0.0000 C   0  0  2  0  0  0
    1.0957  -13.0024    0.0000 O   0  0
    2.5100  -14.6553    0.0000 O   0  0
    1.0824  -14.6419    0.0000 C   0  0  2  0  0  0
    0.3844  -13.4060    0.0000 C   0  0  1  0  0  0
    0.3769  -14.2272    0.0000 C   0  0  1  0  0  0
    1.0744  -15.4708    0.0000 O   0  0
   -0.3259  -12.9925    0.0000 C   0  0
   -0.3397  -14.6396    0.0000 O   0  0
   -0.3195  -12.1665    0.0000 O   0  0
    6.0624  -11.7807    0.0000 C   0  0  1  0  0  0
    6.7724  -11.3750    0.0000 C   0  0  1  0  0  0
    5.3599  -11.3681    0.0000 C   0  0  1  0  0  0
    6.0624  -12.5991    0.0000 C   0  0
    6.7793  -10.5566    0.0000 C   0  0  1  0  0  0
    8.1815  -11.3964    0.0000 C   0  0
    4.6430  -11.7738    0.0000 C   0  0  2  0  0  0
    5.3668  -10.5462    0.0000 C   0  0
    5.3530  -13.0083    0.0000 C   0  0
    7.4928  -10.1620    0.0000 C   0  0
    6.0803  -10.1405    0.0000 C   0  0
    6.7759   -9.7348    0.0000 C   0  0
    8.1995  -10.5780    0.0000 C   0  0
    4.6395  -12.5922    0.0000 C   0  0  1  0  0  0
    3.9329  -11.3647    0.0000 C   0  0
    4.6361  -10.9520    0.0000 C   0  0
    5.3385  -13.8302    0.0000 O   0  0
    7.4893   -9.3401    0.0000 C   0  0  1  0  0  0
    3.9329  -13.0083    0.0000 C   0  0
    3.2194  -11.7738    0.0000 C   0  0
    8.1960   -8.9309    0.0000 C   0  0
    6.7759   -8.9309    0.0000 C   0  0
    3.2194  -12.5922    0.0000 C   0  0  2  0  0  0
    8.8984   -9.3401    0.0000 O   0  0
    8.1960   -8.1091    0.0000 C   0  0
    2.5169  -13.0083    0.0000 O   0  0
    9.6120   -8.9309    0.0000 C   0  0  2  0  0  0
    8.8984   -7.6999    0.0000 C   0  0
   10.3254   -9.3435    0.0000 O   0  0
    9.6120   -8.1125    0.0000 C   0  0  1  0  0  0
   10.3289   -7.6999    0.0000 C   0  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
 16 17  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  6
 22 25  1  0
 23 26  1  0
 25 27  1  0
 25 28  1  1
 26 29  1  1
 27 30  1  6
 29 31  1  0
 26 27  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  1
 35 40  1  0
 36 41  1  0
 36 42  1  0
 36 43  1  1
 37 44  1  0
 38 45  1  0
 38 46  1  0
 38 47  1  1
 40 48  2  0
 41 49  1  0
 45 50  1  1
 46 51  1  0
 49 52  1  0
 49 53  1  6
 50 54  1  0
 52 55  1  0
 52 56  1  0
 54 57  1  1
 55 58  1  0
 56 59  1  0
 58 60  1  1
 58 61  1  0
 61 62  1  1
 39 42  1  0
 40 45  1  0
 41 44  1  0
 51 54  1  0
 59 61  1  0
 21 57  1  1
 11 24  1  1
  1 60  1  1
M  END
> <Source_Id>
C08905

> <Synonyms>
Osladin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Osladin

> <Canonical_Smiles>
C[C@H](C1CC[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1)C3CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](
O)[C@@H](O)[C@H]8O

> <MMDid>
5908

> <Molecular_Formula>
C45H74O17

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.492605

$$$$

  SciTegic01210910582D

 73 82  0  0  0  0            999 V2000
   14.2458  -15.6084    0.0000 C   0  0  1  0  0  0
   14.2552  -16.4239    0.0000 C   0  0  1  0  0  0
   13.5313  -15.2087    0.0000 O   0  0
   13.5528  -16.8422    0.0000 C   0  0  2  0  0  0
   14.9705  -16.8195    0.0000 O   0  0
   12.8291  -15.6350    0.0000 C   0  0  1  0  0  0
   12.8480  -16.4479    0.0000 C   0  0  1  0  0  0
   13.5670  -17.6564    0.0000 O   0  0
   15.6857  -17.2347    0.0000 C   0  0  2  0  0  0
   12.1205  -15.2388    0.0000 C   0  0
   12.1395  -16.8698    0.0000 O   0  0
   15.6946  -18.0435    0.0000 O   0  0
   16.3822  -16.8260    0.0000 C   0  0  1  0  0  0
   12.1106  -14.4102    0.0000 O   0  0
   11.4260  -17.2938    0.0000 C   0  0  1  0  0  0
   16.4025  -18.4460    0.0000 C   0  0  1  0  0  0
   17.0859  -17.2143    0.0000 C   0  0  2  0  0  0
   16.3677  -16.0076    0.0000 O   0  0
   11.3888  -14.0025    0.0000 C   0  0  2  0  0  0
   11.4324  -18.1076    0.0000 C   0  0  1  0  0  0
   10.7132  -16.8911    0.0000 O   0  0
   17.0955  -18.0227    0.0000 C   0  0  2  0  0  0
   16.4151  -19.2527    0.0000 C   0  0
   17.7844  -16.8005    0.0000 O   0  0
   11.3586  -13.1870    0.0000 O   0  0
   10.6885  -14.4378    0.0000 C   0  0  1  0  0  0
   10.7270  -18.5242    0.0000 C   0  0  1  0  0  0
   12.1404  -18.5035    0.0000 O   0  0
   10.0098  -17.3041    0.0000 C   0  0  2  0  0  0
   17.8097  -18.4225    0.0000 O   0  0
   10.6418  -12.8068    0.0000 C   0  0  1  0  0  0
    9.9718  -14.0575    0.0000 C   0  0  2  0  0  0
   10.7197  -15.2656    0.0000 O   0  0
   10.0172  -18.1232    0.0000 C   0  0  2  0  0  0
   10.7399  -19.3337    0.0000 O   0  0
    9.3017  -16.9001    0.0000 C   0  0
    9.9404  -13.2374    0.0000 C   0  0  2  0  0  0
   10.6087  -11.9897    0.0000 C   0  0
    9.2670  -14.4941    0.0000 O   0  0
    9.3186  -18.5348    0.0000 O   0  0
    9.2238  -12.8485    0.0000 O   0  0
   11.3135  -11.5530    0.0000 O   0  0
   19.1997  -12.7749    0.0000 C   0  0  2  0  0  0
   19.9094  -12.3835    0.0000 C   0  0  2  0  0  0
   19.1928  -13.5832    0.0000 C   0  0  2  0  0  0
   18.5053  -12.3655    0.0000 C   0  0
   19.1962  -11.9603    0.0000 C   0  0
   20.6148  -12.7929    0.0000 C   0  0  2  0  0  0
   19.9128  -11.5683    0.0000 C   0  0  1  0  0  0
   18.4908  -13.9926    0.0000 C   0  0  1  0  0  0
   20.5934  -13.6004    0.0000 C   0  0
   17.7991  -12.7680    0.0000 C   0  0
   21.3134  -12.3835    0.0000 O   0  0
   21.3134  -11.5683    0.0000 C   0  0  2  0  0  0
   19.3378  -10.9933    0.0000 C   0  0
   17.7922  -13.5763    0.0000 C   0  0  2  0  0  0
   18.4908  -14.8002    0.0000 C   0  0
   22.0189  -11.9741    0.0000 C   0  0
   21.3168  -10.7607    0.0000 O   0  0
   17.0833  -13.9780    0.0000 C   0  0  2  0  0  0
   17.7819  -15.2060    0.0000 C   0  0
   22.7250  -11.5683    0.0000 C   0  0
   22.0189  -10.3513    0.0000 C   0  0
   17.0799  -14.7968    0.0000 C   0  0  2  0  0  0
   16.3848  -13.5763    0.0000 C   0  0
   17.0764  -13.1705    0.0000 C   0  0
   22.7250  -10.7607    0.0000 C   0  0  1  0  0  0
   16.3848  -15.2026    0.0000 C   0  0
   15.6793  -13.9780    0.0000 C   0  0
   23.4270  -10.3513    0.0000 C   0  0
   15.6793  -14.7968    0.0000 C   0  0  2  0  0  0
   14.9663  -15.2026    0.0000 O   0  0
   15.7072  -19.6763    0.0000 O   0  0
 29 36  1  6
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  1
 37 41  1  6
 38 42  1  0
  6  7  1  0
 17 22  1  0
 29 34  1  0
 32 37  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  9  5  1  1
  6 10  1  1
  7 11  1  6
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 11  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 19 14  1  1
 15 20  1  0
 15 21  1  0
 16 22  1  0
 16 23  1  1
 17 24  1  1
 19 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  6
 21 29  1  0
 22 30  1  6
 25 31  1  0
 26 32  1  0
 26 33  1  6
 27 34  1  0
 27 35  1  6
 44 43  1  1
 43 45  1  0
 43 46  1  0
 43 47  1  1
 44 48  1  0
 44 49  1  0
 45 50  1  0
 45 51  1  1
 46 52  1  0
 48 53  1  1
 49 54  1  0
 49 55  1  6
 50 56  1  0
 50 57  1  6
 54 58  1  0
 54 59  1  6
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 60 64  1  0
 60 65  1  0
 60 66  1  1
 62 67  1  0
 64 68  1  6
 65 69  1  0
 67 70  1  1
 68 71  1  0
 71 72  1  1
 48 51  1  0
 56 52  1  1
 53 54  1  0
 61 64  1  0
 63 67  1  0
 69 71  1  0
  1 72  1  1
 23 73  1  0
M  END
> <Source_Id>
C08906

> <Synonyms>
Parillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Parillin

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[
C@H]9O)[C@H](O)[C@H]7O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O

> <MMDid>
5909

> <Molecular_Formula>
C51H84O22

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.54543

$$$$

  SciTegic01210910582D

 73 81  0  0  0  0            999 V2000
   12.5542   -8.8000    0.0000 C   0  0  2  0  0  0
   12.5363   -9.6096    0.0000 O   0  0
   13.2595   -8.4152    0.0000 C   0  0  1  0  0  0
   13.2271  -10.0276    0.0000 C   0  0  1  0  0  0
   13.9504   -8.8290    0.0000 C   0  0  2  0  0  0
   13.2775   -7.6022    0.0000 O   0  0
   13.9324   -9.6387    0.0000 C   0  0  2  0  0  0
   13.2091  -10.8441    0.0000 C   0  0
   14.6591   -8.4332    0.0000 O   0  0
   14.6267  -10.0560    0.0000 O   0  0
   12.4893  -11.2366    0.0000 O   0  0
   -1.5459  -14.4750    0.0000 C   0  0  1  0  0  0
   -1.5529  -15.2892    0.0000 C   0  0  1  0  0  0
   -2.2532  -14.0647    0.0000 O   0  0
   -2.2637  -15.6911    0.0000 C   0  0  1  0  0  0
   -0.8461  -15.7126    0.0000 O   0  0
   -2.9580  -14.4632    0.0000 C   0  0  2  0  0  0
   -2.9680  -15.2791    0.0000 C   0  0  2  0  0  0
   -2.2670  -16.5120    0.0000 O   0  0
   -3.6586  -14.0578    0.0000 C   0  0
   -3.6777  -15.6844    0.0000 O   0  0
    2.6968  -14.4563    0.0000 C   0  0  1  0  0  0
    3.4020  -14.0580    0.0000 C   0  0  1  0  0  0
    2.6850  -15.2690    0.0000 O   0  0
    4.0919  -14.4665    0.0000 C   0  0  1  0  0  0
    3.4102  -13.2394    0.0000 O   0  0
    3.3902  -15.6813    0.0000 C   0  0  2  0  0  0
    4.0947  -15.2753    0.0000 C   0  0  2  0  0  0
    4.8087  -14.0661    0.0000 O   0  0
    3.3814  -16.4922    0.0000 C   0  0
    4.7900  -15.6927    0.0000 O   0  0
    1.2687  -12.8406    0.0000 C   0  0  1  0  0  0
    1.2809  -13.6469    0.0000 C   0  0  1  0  0  0
    0.5625  -12.4375    0.0000 O   0  0
    0.5807  -14.0682    0.0000 C   0  0  2  0  0  0
    1.9857  -14.0453    0.0000 O   0  0
   -0.1404  -12.8483    0.0000 C   0  0  1  0  0  0
   -0.1308  -13.6660    0.0000 C   0  0  1  0  0  0
    0.5899  -14.8728    0.0000 O   0  0
   -0.8500  -12.4512    0.0000 C   0  0
   -0.8277  -14.0676    0.0000 O   0  0
   -0.8575  -11.6436    0.0000 O   0  0
    6.2010  -10.0063    0.0000 C   0  0  1  0  0  0
    6.1941  -10.8159    0.0000 C   0  0  2  0  0  0
    6.9139   -9.6105    0.0000 C   0  0  2  0  0  0
    5.5067   -9.5994    0.0000 C   0  0
    6.1975   -9.1967    0.0000 C   0  0
    5.4922  -11.2186    0.0000 C   0  0  1  0  0  0
    7.6047  -10.8373    0.0000 C   0  0
    7.6192  -10.0208    0.0000 C   0  0  2  0  0  0
    6.9208   -8.8009    0.0000 C   0  0  1  0  0  0
    4.8049   -9.9953    0.0000 C   0  0
    4.8014  -10.8049    0.0000 C   0  0  2  0  0  0
    5.4922  -12.0359    0.0000 C   0  0
    8.3211   -9.6105    0.0000 O   0  0
    8.3211   -8.8043    0.0000 C   0  0  2  0  0  0
    6.3412   -8.2247    0.0000 C   0  0
    4.0927  -11.2117    0.0000 C   0  0  2  0  0  0
    4.7869  -12.4351    0.0000 C   0  0
    9.0188   -8.3974    0.0000 C   0  0
    8.3100   -7.9836    0.0000 O   0  0
    4.0850  -12.0248    0.0000 C   0  0
    3.3942  -10.8049    0.0000 C   0  0
    4.0816  -10.4022    0.0000 C   0  0
    9.7207   -8.8043    0.0000 C   0  0
    3.3942  -12.4351    0.0000 C   0  0
    2.6778  -11.2117    0.0000 C   0  0
   10.4191   -8.3974    0.0000 C   0  0  2  0  0  0
    2.6778  -12.0248    0.0000 C   0  0  2  0  0  0
   11.1313   -8.8043    0.0000 C   0  0
   10.4114   -7.5808    0.0000 C   0  0
    1.9871  -12.4351    0.0000 O   0  0
   11.8417   -8.3917    0.0000 O   0  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
 13 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  6
 17 20  1  6
 18 21  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  1
 37 40  1  1
 38 41  1  6
 40 42  1  0
 37 38  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 25 28  1  0
 25 29  1  6
 27 30  1  6
 28 31  1  1
 27 28  1  0
 17 18  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 43 44  1  0
 45 43  1  1
 43 46  1  0
 43 47  1  1
 44 48  1  0
 44 49  1  1
 45 50  1  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 48 54  1  6
 50 55  1  1
 51 56  1  0
 51 57  1  6
 53 58  1  0
 54 59  1  0
 56 60  1  0
 56 61  1  6
 58 62  1  0
 58 63  1  0
 58 64  1  1
 60 65  1  0
 62 66  1  0
 63 67  1  0
 65 68  1  0
 66 69  1  0
 68 70  1  0
 68 71  1  1
 69 72  1  1
 49 50  1  0
 53 52  1  1
 55 56  1  0
 59 62  2  0
 67 69  1  0
 32 72  1  1
 22 36  1  1
 12 41  1  1
  4  7  1  0
 70 73  1  0
  1 73  1  1
M  END
> <Source_Id>
C08907

> <Synonyms>
Protodioscin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protodioscin

> <Canonical_Smiles>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)
[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O

> <MMDid>
5910

> <Molecular_Formula>
C51H84O22

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.54543

$$$$

  SciTegic01210910582D

 74 82  0  0  0  0            999 V2000
   22.6709  -11.5943    0.0000 C   0  0  2  0  0  0
   22.6487  -12.4091    0.0000 O   0  0
   23.3910  -11.2155    0.0000 C   0  0  1  0  0  0
   23.3364  -12.8314    0.0000 C   0  0  1  0  0  0
   24.0752  -11.6413    0.0000 C   0  0  2  0  0  0
   23.4124  -10.4007    0.0000 O   0  0
   24.0461  -12.4526    0.0000 C   0  0  2  0  0  0
   23.2963  -13.6461    0.0000 C   0  0
   24.7843  -11.2556    0.0000 O   0  0
   24.7373  -12.8859    0.0000 O   0  0
   11.3792  -15.6499    0.0000 C   0  0  1  0  0  0
   11.3817  -16.4675    0.0000 C   0  0  1  0  0  0
   10.6753  -15.2329    0.0000 O   0  0
   10.6683  -16.8649    0.0000 C   0  0  1  0  0  0
   12.0786  -16.8764    0.0000 O   0  0
    9.9705  -15.6443    0.0000 C   0  0  1  0  0  0
   10.6620  -17.6823    0.0000 O   0  0
    9.9703  -16.4514    0.0000 C   0  0  1  0  0  0
   12.7808  -17.2964    0.0000 C   0  0  1  0  0  0
    9.2724  -15.2306    0.0000 C   0  0
    9.9486  -18.0797    0.0000 C   0  0  2  0  0  0
    9.2625  -16.8611    0.0000 O   0  0
   13.4812  -16.8992    0.0000 C   0  0  1  0  0  0
   12.7680  -18.1178    0.0000 O   0  0
    9.2736  -14.4153    0.0000 O   0  0
    9.2506  -17.6662    0.0000 O   0  0
    9.9474  -18.8951    0.0000 C   0  0  1  0  0  0
   14.1875  -17.3138    0.0000 C   0  0  1  0  0  0
   13.4948  -16.0912    0.0000 O   0  0
   13.4690  -18.5332    0.0000 C   0  0  2  0  0  0
    8.5428  -18.0758    0.0000 C   0  0  1  0  0  0
    9.2423  -19.2935    0.0000 C   0  0  2  0  0  0
   10.6502  -19.3075    0.0000 O   0  0
   14.1816  -18.1223    0.0000 C   0  0  2  0  0  0
   14.8965  -16.9088    0.0000 O   0  0
   13.4679  -19.3486    0.0000 C   0  0
    8.5443  -18.8800    0.0000 C   0  0  2  0  0  0
    7.8477  -17.6639    0.0000 C   0  0
    9.2411  -20.1090    0.0000 O   0  0
   14.8861  -18.5398    0.0000 O   0  0
    7.8433  -19.2848    0.0000 O   0  0
    7.8488  -16.8485    0.0000 O   0  0
   16.3245  -12.8248    0.0000 C   0  0  1  0  0  0
   16.3210  -13.6327    0.0000 C   0  0  2  0  0  0
   17.0308  -12.4247    0.0000 C   0  0  2  0  0  0
   15.6265  -12.4101    0.0000 C   0  0
   16.3210  -12.0100    0.0000 C   0  0
   15.6154  -14.0329    0.0000 C   0  0  1  0  0  0
   17.7184  -13.6472    0.0000 C   0  0
   17.7364  -12.8393    0.0000 C   0  0  2  0  0  0
   17.0343  -11.6098    0.0000 C   0  0  1  0  0  0
   14.9167  -12.8102    0.0000 C   0  0
   14.9133  -13.6217    0.0000 C   0  0  2  0  0  0
   15.6154  -14.8442    0.0000 C   0  0
   18.4275  -12.4281    0.0000 O   0  0
   18.4351  -11.6133    0.0000 C   0  0  2  0  0  0
   16.4593  -11.0348    0.0000 C   0  0
   14.2001  -14.0183    0.0000 C   0  0  2  0  0  0
   14.9057  -15.2554    0.0000 C   0  0
   19.1373  -11.2055    0.0000 C   0  0
   18.4275  -10.7943    0.0000 O   0  0
   14.2001  -14.8365    0.0000 C   0  0
   13.5014  -13.6182    0.0000 C   0  0
   14.2001  -13.2105    0.0000 C   0  0
   19.8394  -11.6098    0.0000 C   0  0
   13.5014  -15.2443    0.0000 C   0  0
   12.7916  -14.0183    0.0000 C   0  0
   20.5416  -11.2021    0.0000 C   0  0  2  0  0  0
   12.7916  -14.8365    0.0000 C   0  0  2  0  0  0
   21.2514  -11.6023    0.0000 C   0  0
   20.5416  -10.3907    0.0000 C   0  0
   12.0971  -15.2443    0.0000 O   0  0
   21.9625  -11.1875    0.0000 O   0  0
   22.5624  -14.0230    0.0000 O   0  0
  5  9  1  1
  7 10  1  6
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  0
 23 28  1  0
 23 29  1  6
 24 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  1  6
 28 34  1  0
 28 35  1  6
 30 36  1  6
 31 37  1  0
 31 38  1  1
 32 39  1  1
 34 40  1  1
 37 41  1  6
 38 42  1  0
 16 18  1  0
 30 34  1  0
 32 37  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  1
 14 18  1  0
 19 15  1  1
 16 20  1  1
 21 17  1  1
 18 22  1  6
 43 44  1  0
 45 43  1  1
 43 46  1  0
 43 47  1  1
 44 48  1  0
 44 49  1  1
 45 50  1  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 48 54  1  6
 50 55  1  1
 51 56  1  0
 51 57  1  6
 53 58  1  0
 54 59  1  0
 56 60  1  0
 56 61  1  6
 58 62  1  0
 58 63  1  0
 58 64  1  1
 60 65  1  0
 62 66  1  0
 63 67  1  0
 65 68  1  0
 66 69  1  0
 68 70  1  0
 68 71  1  1
 69 72  1  1
 49 50  1  0
 53 52  1  1
 55 56  1  0
 59 62  2  0
 67 69  1  0
 11 72  1  1
  4  8  1  1
 70 73  1  0
  1 73  1  1
  8 74  1  0
M  END
> <Source_Id>
C08908

> <Synonyms>
Protogracillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protogracillin

> <Canonical_Smiles>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)
[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O

> <MMDid>
5911

> <Molecular_Formula>
C51H84O23

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1064.540345

$$$$

  SciTegic01210910582D

 31 36  0  0  0  0            999 V2000
    0.8483    0.4966    0.0000 C   0  0  2  0  0  0
    0.1586    0.1069    0.0000 C   0  0  2  0  0  0
    1.5379    0.0931    0.0000 C   0  0  1  0  0  0
    0.8517    1.2931    0.0000 C   0  0  1  0  0  0
    0.1483   -0.6828    0.0000 C   0  0  1  0  0  0
   -0.5310    0.5103    0.0000 C   0  0
    0.1517    0.9069    0.0000 C   0  0
    2.2207    0.4931    0.0000 O   0  0
    1.5172   -0.7000    0.0000 C   0  0
    2.2241    1.2897    0.0000 C   0  0  2  0  0  0
    0.2862    1.8586    0.0000 C   0  0
   -0.5414   -1.0759    0.0000 C   0  0  1  0  0  0
   -1.2207    0.1207    0.0000 C   0  0
    2.9103    0.8966    0.0000 C   0  0
    2.2241    2.0897    0.0000 O   0  0
   -1.2276   -0.6759    0.0000 C   0  0  2  0  0  0
   -0.5414   -1.8724    0.0000 C   0  0
    3.6000    1.2897    0.0000 C   0  0
    2.9138    2.4828    0.0000 C   0  0
   -1.9207   -1.0724    0.0000 C   0  0  2  0  0  0
   -1.2345   -2.2655    0.0000 C   0  0
    3.6000    2.0862    0.0000 C   0  0  2  0  0  0
   -1.9241   -1.8690    0.0000 C   0  0
   -2.6069   -0.6724    0.0000 C   0  0  1  0  0  0
   -1.9276   -0.2724    0.0000 C   0  0
    4.2897    2.4828    0.0000 C   0  0
   -2.6069   -2.2621    0.0000 C   0  0
   -3.2966   -1.0724    0.0000 C   0  0
   -2.6138    0.1241    0.0000 O   0  0
   -3.2966   -1.8690    0.0000 C   0  0  2  0  0  0
   -3.9862   -2.2621    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  6
 12 16  1  0
 12 17  1  6
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  1  1
 22 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  1
 27 30  1  0
 30 31  1  1
  5  9  1  1
  8 10  1  0
 16 13  1  1
 19 22  1  0
 21 23  2  0
 28 30  1  0
M  END
> <Source_Id>
C08909

> <Synonyms>
Ruscogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ruscogenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5912

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910582D

 73 81  0  0  0  0            999 V2000
   11.0596   -8.6299    0.0000 C   0  0  2  0  0  0
   11.0596   -9.4448    0.0000 O   0  0
   11.7612   -8.2352    0.0000 C   0  0  1  0  0  0
   11.7543   -9.8472    0.0000 C   0  0  1  0  0  0
   12.4669   -8.6368    0.0000 C   0  0  2  0  0  0
   11.7689   -7.4237    0.0000 O   0  0
   12.4525   -9.4448    0.0000 C   0  0  2  0  0  0
   11.7467  -10.6586    0.0000 C   0  0
   13.1651   -8.2387    0.0000 O   0  0
   13.1540   -9.8616    0.0000 O   0  0
    1.2041  -14.2959    0.0000 C   0  0  1  0  0  0
    1.9073  -13.8906    0.0000 C   0  0  1  0  0  0
    1.2113  -15.1055    0.0000 O   0  0
    2.6157  -14.2920    0.0000 C   0  0  2  0  0  0
    1.9129  -13.0728    0.0000 O   0  0
    1.9069  -15.5151    0.0000 C   0  0  2  0  0  0
    3.3188  -13.8867    0.0000 O   0  0
    2.6100  -15.1099    0.0000 C   0  0  2  0  0  0
    1.9124  -16.3217    0.0000 C   0  0
    4.0161  -14.2994    0.0000 C   0  0  2  0  0  0
    3.3185  -15.5113    0.0000 O   0  0
    4.0205  -15.1194    0.0000 O   0  0
    4.7222  -13.8924    0.0000 C   0  0  1  0  0  0
    4.7169  -15.5151    0.0000 C   0  0  1  0  0  0
    5.4211  -14.2993    0.0000 C   0  0  2  0  0  0
    4.7201  -13.0831    0.0000 O   0  0
    5.4229  -15.1082    0.0000 C   0  0  2  0  0  0
    4.7195  -16.3321    0.0000 C   0  0
    6.1271  -13.8924    0.0000 O   0  0
    6.1256  -15.5216    0.0000 O   0  0
   -0.2136  -12.6675    0.0000 C   0  0  1  0  0  0
   -0.2083  -13.4871    0.0000 C   0  0  2  0  0  0
   -0.9189  -12.2660    0.0000 O   0  0
    0.4939  -13.8870    0.0000 O   0  0
   -0.9119  -13.8894    0.0000 C   0  0  2  0  0  0
   -1.6128  -12.6739    0.0000 C   0  0
   -1.6162  -13.4796    0.0000 C   0  0  2  0  0  0
   -0.9111  -14.7017    0.0000 O   0  0
   -2.3206  -13.8902    0.0000 O   0  0
    4.7178  -10.6443    0.0000 C   0  0  2  0  0  0
    4.7323   -9.8439    0.0000 C   0  0  1  0  0  0
    4.0121  -11.0466    0.0000 C   0  0  1  0  0  0
    6.1140  -10.6623    0.0000 C   0  0
    5.4269   -9.4491    0.0000 C   0  0  2  0  0  0
    4.0307   -9.4270    0.0000 C   0  0
    4.7212   -9.0248    0.0000 C   0  0
    3.3216  -10.6366    0.0000 C   0  0  2  0  0  0
    4.0121  -11.8615    0.0000 C   0  0
    6.1397   -9.8549    0.0000 C   0  0  1  0  0  0
    5.4380   -8.6343    0.0000 C   0  0  1  0  0  0
    3.3216   -9.8293    0.0000 C   0  0
    2.6123  -11.0390    0.0000 C   0  0  2  0  0  0
    3.3139  -12.2638    0.0000 C   0  0
    6.8343   -9.4491    0.0000 O   0  0
    6.8343   -8.6377    0.0000 C   0  0  2  0  0  0
    4.8567   -8.0564    0.0000 C   0  0
    2.6123  -11.8504    0.0000 C   0  0
    1.9142  -10.6366    0.0000 C   0  0  1  0  0  0
    2.6088  -10.2275    0.0000 C   0  0
    7.5282   -8.2243    0.0000 C   0  0
    6.8343   -7.8262    0.0000 O   0  0
    1.9142  -12.2638    0.0000 C   0  0
    1.2126  -11.0390    0.0000 C   0  0
    1.9108   -9.8218    0.0000 O   0  0
    8.2341   -8.6343    0.0000 C   0  0
    1.2126  -11.8504    0.0000 C   0  0  2  0  0  0
    8.9321   -8.2209    0.0000 C   0  0
    0.5069  -12.2638    0.0000 O   0  0
    9.6337   -8.6343    0.0000 C   0  0
    8.9321   -7.4094    0.0000 C   0  0
    4.0063  -16.7469    0.0000 O   0  0
   10.3458   -8.2208    0.0000 O   0  0
   11.0284  -11.0644    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
 13 16  1  0
 14 17  1  6
 14 18  1  0
 16 19  1  6
 31 32  1  0
 31 33  1  0
 32 34  1  6
 32 35  1  0
 33 36  1  0
 35 37  1  0
 35 38  1  1
 37 39  1  1
 36 37  1  0
 20 17  1  1
 18 21  1  1
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 16 18  1  0
 25 27  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  1
 44 41  1  1
 41 45  1  0
 41 46  1  1
 42 47  1  0
 42 48  1  6
 49 43  1  1
 44 50  1  0
 45 51  1  0
 47 52  1  0
 48 53  1  0
 49 54  1  0
 50 55  1  0
 50 56  1  6
 52 57  1  0
 52 58  1  0
 52 59  1  1
 55 60  1  0
 55 61  1  6
 57 62  1  0
 58 63  1  0
 58 64  1  1
 60 65  1  0
 62 66  1  0
 65 67  1  0
 66 68  1  1
 67 69  1  0
 67 70  2  0
 44 49  1  0
 47 51  1  1
 53 57  2  0
 54 55  1  0
 63 66  1  0
 31 68  1  1
 11 34  1  1
 12 15  1  6
 28 71  1  0
 69 72  1  0
  1 72  1  1
  1  2  1  0
  8 73  1  0
M  END
> <Source_Id>
C08910

> <Synonyms>
Ruscoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ruscoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3C[C@@H](O)[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@](O)(CCC(=C)CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)[C@H]67)[C@@H]5CC=C4C3)[
C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]1O

> <MMDid>
5913

> <Molecular_Formula>
C50H80O23

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.509045

$$$$

  SciTegic01210910582D

 85 94  0  0  0  0            999 V2000
   10.3274  -13.4647    0.0000 O   0  0
    9.6194  -13.0452    0.0000 C   0  0  2  0  0  0
    9.6303  -12.2273    0.0000 O   0  0
    8.9030  -13.4430    0.0000 C   0  0  1  0  0  0
    8.9270  -11.8172    0.0000 C   0  0  1  0  0  0
    8.2032  -13.0244    0.0000 C   0  0  2  0  0  0
    8.8902  -14.2639    0.0000 O   0  0
    8.2201  -12.2099    0.0000 C   0  0  2  0  0  0
    8.9398  -10.9963    0.0000 C   0  0
    7.4900  -13.4088    0.0000 O   0  0
    7.5189  -11.7899    0.0000 O   0  0
    9.6495  -10.5946    0.0000 O   0  0
   13.8333  -16.3375    0.0000 C   0  0  2  0  0  0
   13.8120  -17.1542    0.0000 O   0  0
   14.5501  -15.9486    0.0000 C   0  0  1  0  0  0
   14.5093  -17.5802    0.0000 C   0  0  1  0  0  0
   15.2455  -16.3708    0.0000 C   0  0  2  0  0  0
   14.5740  -15.1219    0.0000 O   0  0
   15.2203  -17.1927    0.0000 C   0  0  2  0  0  0
   14.4827  -18.3917    0.0000 C   0  0
   15.9549  -15.9802    0.0000 O   0  0
   15.9188  -17.6131    0.0000 O   0  0
   23.7238  -10.6533    0.0000 C   0  0  2  0  0  0
   23.7349  -11.4689    0.0000 O   0  0
   24.4343  -10.2462    0.0000 C   0  0  1  0  0  0
   24.4377  -11.8655    0.0000 C   0  0  1  0  0  0
   25.1364  -10.6464    0.0000 C   0  0  2  0  0  0
   24.4267   -9.4384    0.0000 O   0  0
   25.1364  -11.4578    0.0000 C   0  0  2  0  0  0
   24.4488  -12.6810    0.0000 C   0  0
   25.8351  -10.2428    0.0000 O   0  0
   25.8462  -11.8621    0.0000 O   0  0
   23.7349  -13.0991    0.0000 O   0  0
   12.4333  -14.7084    0.0000 C   0  0  1  0  0  0
   12.4346  -15.5207    0.0000 C   0  0  1  0  0  0
   11.7348  -14.2945    0.0000 O   0  0
   11.7301  -15.9229    0.0000 C   0  0  2  0  0  0
   13.1219  -15.9277    0.0000 O   0  0
   11.0254  -14.7028    0.0000 C   0  0  1  0  0  0
   11.0251  -15.5093    0.0000 C   0  0  1  0  0  0
   11.7287  -16.7464    0.0000 O   0  0
   10.3215  -14.2897    0.0000 C   0  0
   10.3099  -15.9229    0.0000 O   0  0
    9.5904  -16.3332    0.0000 C   0  0  1  0  0  0
    9.5999  -17.1463    0.0000 C   0  0  1  0  0  0
    8.8880  -15.9258    0.0000 O   0  0
    8.8916  -17.5551    0.0000 C   0  0  1  0  0  0
   10.3153  -17.5492    0.0000 O   0  0
    8.1773  -16.3358    0.0000 C   0  0  2  0  0  0
    8.1836  -17.1462    0.0000 C   0  0  2  0  0  0
    8.8910  -18.3623    0.0000 O   0  0
    7.4753  -15.9279    0.0000 C   0  0
    7.4836  -17.5559    0.0000 O   0  0
   17.3656  -12.6843    0.0000 C   0  0  2  0  0  0
   17.3767  -11.8722    0.0000 C   0  0  1  0  0  0
   16.6635  -13.0844    0.0000 C   0  0  1  0  0  0
   18.7783  -12.7023    0.0000 C   0  0
   18.0865  -11.4796    0.0000 C   0  0  2  0  0  0
   16.6780  -11.4652    0.0000 C   0  0
   17.3733  -11.0609    0.0000 C   0  0
   15.9724  -12.6732    0.0000 C   0  0  2  0  0  0
   16.6635  -13.8958    0.0000 C   0  0
   18.8004  -11.8867    0.0000 C   0  0  1  0  0  0
   18.0865  -10.6641    0.0000 C   0  0  1  0  0  0
   15.9759  -11.8576    0.0000 C   0  0
   15.2592  -13.0809    0.0000 C   0  0  2  0  0  0
   15.9538  -14.3036    0.0000 C   0  0
   19.4915  -11.4831    0.0000 O   0  0
   19.4915  -10.6641    0.0000 C   0  0  2  0  0  0
   17.5150  -10.0816    0.0000 C   0  0
   15.2592  -13.8923    0.0000 C   0  0  2  0  0  0
   14.5564  -12.6732    0.0000 C   0  0
   15.2516  -12.2654    0.0000 C   0  0
   20.1936  -10.2564    0.0000 C   0  0
   19.4915   -9.8486    0.0000 O   0  0
   14.5564  -14.3036    0.0000 C   0  0
   13.8542  -13.0809    0.0000 C   0  0
   20.9000  -10.6641    0.0000 C   0  0
   13.8542  -13.8923    0.0000 C   0  0  2  0  0  0
   21.5987  -10.2564    0.0000 C   0  0  1  0  0  0
   13.1478  -14.3036    0.0000 O   0  0
   22.2974  -10.6607    0.0000 C   0  0
   21.5987   -9.4450    0.0000 C   0  0
   23.0083  -10.2459    0.0000 O   0  0
   13.7552  -18.7806    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 17 19  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 26 30  1  1
 27 31  1  1
 29 32  1  6
 30 33  1  0
 27 29  1  0
 13 14  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  0
 37 40  1  0
 37 41  1  1
 39 42  1  1
 40 43  1  6
 44 43  1  1
 44 45  1  0
 44 46  1  0
 45 47  1  0
 45 48  1  6
 46 49  1  0
 47 50  1  0
 47 51  1  6
 49 52  1  6
 50 53  1  1
 39 40  1  0
 49 50  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  1
 58 55  1  1
 55 59  1  0
 55 60  1  1
 56 61  1  0
 56 62  1  6
 63 57  1  1
 58 64  1  0
 59 65  1  0
 61 66  1  0
 62 67  1  0
 63 68  1  0
 64 69  1  0
 64 70  1  6
 66 71  1  0
 66 72  1  0
 66 73  1  1
 69 74  1  0
 69 75  1  6
 71 76  1  6
 72 77  1  0
 74 78  1  0
 76 79  1  0
 78 80  1  0
 79 81  1  1
 80 82  1  0
 80 83  1  6
 58 63  1  0
 61 65  1  1
 67 71  1  0
 68 69  1  0
 77 79  1  0
 34 81  1  1
 13 15  1  0
 82 84  1  0
 23 84  1  1
 13 38  1  1
 14 16  1  0
 20 85  1  0
 42  1  1  0
M  END
> <Source_Id>
C08911

> <Synonyms>
Sarsaparilloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarsaparilloside

> <Canonical_Smiles>
C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C
@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O

> <MMDid>
5914

> <Molecular_Formula>
C57H96O28

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1228.60882

$$$$

  SciTegic01210910582D

 62 70  0  0  0  0            999 V2000
   11.3767  -16.9188    0.0000 C   0  0  1  0  0  0
   11.3917  -17.7408    0.0000 C   0  0  1  0  0  0
   10.6630  -16.5298    0.0000 O   0  0
   10.6972  -18.1593    0.0000 C   0  0  1  0  0  0
   12.1189  -18.1378    0.0000 O   0  0
    9.9657  -16.9586    0.0000 C   0  0  2  0  0  0
    9.9781  -17.7693    0.0000 C   0  0  2  0  0  0
   10.7175  -18.9700    0.0000 O   0  0
    9.2562  -16.5632    0.0000 C   0  0
    9.2915  -18.1879    0.0000 O   0  0
   14.2208  -15.3083    0.0000 C   0  0  1  0  0  0
   14.2133  -16.1165    0.0000 C   0  0  1  0  0  0
   13.5151  -14.8939    0.0000 O   0  0
   13.5085  -16.5161    0.0000 C   0  0  2  0  0  0
   14.9092  -16.5242    0.0000 O   0  0
   12.8087  -15.2964    0.0000 C   0  0  1  0  0  0
   12.8059  -16.1034    0.0000 C   0  0  1  0  0  0
   13.4989  -17.3279    0.0000 O   0  0
   15.6187  -16.9471    0.0000 C   0  0  2  0  0  0
   12.1118  -14.8872    0.0000 C   0  0
   12.0977  -16.5089    0.0000 O   0  0
   15.5933  -17.7608    0.0000 O   0  0
   16.3291  -16.5620    0.0000 C   0  0  1  0  0  0
   12.1096  -14.0685    0.0000 O   0  0
   16.2854  -18.1808    0.0000 C   0  0  1  0  0  0
   17.0231  -16.9855    0.0000 C   0  0  2  0  0  0
   16.3509  -15.7346    0.0000 O   0  0
   17.0025  -17.8006    0.0000 C   0  0  2  0  0  0
   16.2570  -18.9960    0.0000 C   0  0
   17.7366  -16.5988    0.0000 O   0  0
   17.6898  -18.2192    0.0000 O   0  0
   19.1566  -12.4820    0.0000 C   0  0  2  0  0  0
   19.8666  -12.0866    0.0000 C   0  0  2  0  0  0
   19.1497  -13.2859    0.0000 C   0  0  2  0  0  0
   18.4569  -12.0728    0.0000 C   0  0
   19.1531  -11.6739    0.0000 C   0  0
   20.5691  -12.4992    0.0000 C   0  0  2  0  0  0
   19.8700  -11.2682    0.0000 C   0  0  1  0  0  0
   18.4466  -13.6882    0.0000 C   0  0  1  0  0  0
   20.5518  -13.3073    0.0000 C   0  0
   17.7613  -12.4709    0.0000 C   0  0
   21.2653  -12.0901    0.0000 O   0  0
   21.2653  -11.2751    0.0000 C   0  0  2  0  0  0
   19.2890  -10.6983    0.0000 C   0  0
   17.7544  -13.2790    0.0000 C   0  0  2  0  0  0
   18.4466  -14.5031    0.0000 C   0  0
   21.9609  -11.6843    0.0000 C   0  0
   21.2653  -10.4678    0.0000 O   0  0
   17.0478  -13.6813    0.0000 C   0  0  2  0  0  0
   17.7433  -14.9019    0.0000 C   0  0
   22.6709  -11.2751    0.0000 C   0  0
   21.9609  -10.0655    0.0000 C   0  0
   17.0410  -14.4997    0.0000 C   0  0  2  0  0  0
   16.3412  -13.2755    0.0000 C   0  0
   17.0375  -12.8698    0.0000 C   0  0
   22.6709  -10.4678    0.0000 C   0  0  1  0  0  0
   16.3412  -14.9019    0.0000 C   0  0
   15.6422  -13.6813    0.0000 C   0  0
   23.3699  -10.0655    0.0000 C   0  0
   15.6422  -14.4997    0.0000 C   0  0  2  0  0  0
   14.9390  -14.9019    0.0000 O   0  0
   15.5286  -19.3834    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
  6  7  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  1
 19 15  1  1
 16 20  1  1
 17 21  1  6
 19 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  6
 25 28  1  0
 25 29  1  1
 26 30  1  1
 28 31  1  6
 16 17  1  0
 26 28  1  0
  1  2  1  0
 33 32  1  1
 32 34  1  0
 32 35  1  0
 32 36  1  1
 33 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  1  1
 35 41  1  0
 37 42  1  1
 38 43  1  0
 38 44  1  6
 39 45  1  0
 39 46  1  6
 43 47  1  0
 43 48  1  6
 45 49  1  0
 46 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  0
 49 55  1  1
 51 56  1  0
 53 57  1  6
 54 58  1  0
 56 59  1  1
 57 60  1  0
 60 61  1  1
 37 40  1  0
 45 41  1  1
 42 43  1  0
 50 53  1  0
 52 56  1  0
 58 60  1  0
 11 61  1  1
  1 21  1  1
 29 62  1  0
M  END
> <Source_Id>
C08912

> <Synonyms>
Sarsasapogenin 3-O-4G-rhamnosylsophoroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarsasapogenin 3-O-4G-rhamnosylsophoroside

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C
@@H](O)[C@H](O)[C@H]9O

> <MMDid>
5915

> <Molecular_Formula>
C45H74O17

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.492605

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    2.1345    1.2966    0.0000 C   0  0  2  0  0  0
    0.7621    1.2966    0.0000 C   0  0  2  0  0  0
    2.1345    0.4966    0.0000 O   0  0
    2.8241    0.9000    0.0000 C   0  0
    2.1379    2.0931    0.0000 O   0  0
    0.7621    0.5000    0.0000 C   0  0  1  0  0  0
    0.1966    1.8655    0.0000 C   0  0
    1.4517    0.1000    0.0000 C   0  0  2  0  0  0
    3.5103    1.2931    0.0000 C   0  0
    2.8241    2.4862    0.0000 C   0  0
    0.0690    0.1103    0.0000 C   0  0  2  0  0  0
    1.4310   -0.6966    0.0000 C   0  0
    3.5138    2.0931    0.0000 C   0  0  2  0  0  0
    0.0621   -0.6793    0.0000 C   0  0  1  0  0  0
   -0.6172    0.5172    0.0000 C   0  0
    0.0655    0.9103    0.0000 C   0  0
    4.2034    2.4862    0.0000 C   0  0
   -0.6276   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.3103    0.1241    0.0000 C   0  0
   -1.3172   -0.6690    0.0000 C   0  0  2  0  0  0
   -0.6276   -1.8690    0.0000 C   0  0
   -2.0069   -1.0690    0.0000 C   0  0  2  0  0  0
   -1.3241   -2.2621    0.0000 C   0  0
   -2.0103   -1.8621    0.0000 C   0  0  2  0  0  0
   -2.6931   -0.6690    0.0000 C   0  0
   -2.0138   -0.2690    0.0000 C   0  0
   -2.6931   -2.2586    0.0000 C   0  0
   -3.3862   -1.0690    0.0000 C   0  0
   -3.3862   -1.8621    0.0000 C   0  0  2  0  0  0
   -4.0759   -2.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  6
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  6
 25 28  1  0
 27 29  1  0
 29 30  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  1  0
 28 29  1  0
M  END
> <Source_Id>
C08913

> <Synonyms>
Smilagenin
 (25R)-5beta-Spirostan-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Smilagenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5916

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    2.1345    1.2966    0.0000 C   0  0  2  0  0  0
    0.7621    1.2966    0.0000 C   0  0  2  0  0  0
    2.1345    0.4966    0.0000 O   0  0
    2.8241    0.9000    0.0000 C   0  0
    2.1379    2.0931    0.0000 O   0  0
    0.7621    0.5000    0.0000 C   0  0  1  0  0  0
    0.1966    1.8655    0.0000 C   0  0
    1.4517    0.1000    0.0000 C   0  0  2  0  0  0
    3.5103    1.2931    0.0000 C   0  0
    2.8241    2.4862    0.0000 C   0  0
    0.0690    0.1103    0.0000 C   0  0  2  0  0  0
    1.4310   -0.6966    0.0000 C   0  0
    3.5138    2.0931    0.0000 C   0  0  2  0  0  0
    0.0621   -0.6793    0.0000 C   0  0  1  0  0  0
   -0.6172    0.5172    0.0000 C   0  0
    0.0655    0.9103    0.0000 C   0  0
    4.2034    2.4862    0.0000 C   0  0
   -0.6276   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.3103    0.1241    0.0000 C   0  0
   -1.3172   -0.6690    0.0000 C   0  0  2  0  0  0
   -0.6276   -1.8690    0.0000 C   0  0
   -2.0069   -1.0690    0.0000 C   0  0  2  0  0  0
   -1.3241   -2.2621    0.0000 C   0  0
   -2.0103   -1.8621    0.0000 C   0  0  1  0  0  0
   -2.6931   -0.6690    0.0000 C   0  0
   -2.0138   -0.2690    0.0000 C   0  0
   -2.6931   -2.2586    0.0000 C   0  0
   -3.3862   -1.0690    0.0000 C   0  0
   -3.3862   -1.8621    0.0000 C   0  0  2  0  0  0
   -4.0759   -2.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  6
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  1
 25 28  1  0
 27 29  1  0
 29 30  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  1  0
 28 29  1  0
M  END
> <Source_Id>
C08914

> <Synonyms>
Tigogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tigogenin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5917

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 83 93  0  0  0  0            999 V2000
   17.1834  -17.3208    0.0000 C   0  0  2  0  0  0
   17.1799  -18.1262    0.0000 O   0  0
   17.8744  -16.9066    0.0000 C   0  0  1  0  0  0
   17.8855  -18.5196    0.0000 C   0  0  1  0  0  0
   18.5790  -17.3119    0.0000 C   0  0  2  0  0  0
   17.8682  -16.1068    0.0000 O   0  0
   18.5868  -18.1147    0.0000 C   0  0  2  0  0  0
   17.8925  -19.3277    0.0000 C   0  0
   19.2737  -16.9042    0.0000 O   0  0
   19.2915  -18.5134    0.0000 O   0  0
   14.3826  -17.2477    0.0000 C   0  0  1  0  0  0
   15.0920  -16.8660    0.0000 C   0  0  1  0  0  0
   14.3462  -18.0560    0.0000 O   0  0
   15.7832  -17.2898    0.0000 C   0  0  1  0  0  0
   15.1167  -16.0556    0.0000 O   0  0
   15.0366  -18.4865    0.0000 C   0  0  1  0  0  0
   16.4828  -16.9131    0.0000 O   0  0
   15.7518  -18.1037    0.0000 C   0  0  2  0  0  0
   15.0085  -19.2902    0.0000 C   0  0
   16.4323  -18.5222    0.0000 O   0  0
   12.1229  -15.2318    0.0000 C   0  0  1  0  0  0
   12.1256  -16.0320    0.0000 C   0  0  1  0  0  0
   11.4213  -14.8280    0.0000 O   0  0
   11.4181  -16.4417    0.0000 C   0  0  1  0  0  0
   12.8311  -16.4445    0.0000 O   0  0
   10.7202  -15.2258    0.0000 C   0  0  1  0  0  0
   11.4129  -17.2506    0.0000 O   0  0
   10.7187  -16.0329    0.0000 C   0  0  1  0  0  0
   10.0197  -14.8232    0.0000 C   0  0
   10.7182  -17.6576    0.0000 C   0  0  1  0  0  0
   10.0131  -16.4392    0.0000 O   0  0
   10.0149  -14.0116    0.0000 O   0  0
   10.7217  -18.4575    0.0000 C   0  0  1  0  0  0
   10.0163  -17.2478    0.0000 O   0  0
   10.0126  -18.8570    0.0000 C   0  0  2  0  0  0
   11.4080  -18.8652    0.0000 O   0  0
    9.3181  -17.6480    0.0000 C   0  0
    9.3117  -18.4530    0.0000 C   0  0  1  0  0  0
   10.0127  -19.6672    0.0000 O   0  0
    8.6170  -18.8560    0.0000 O   0  0
   14.9402  -13.6409    0.0000 C   0  0  2  0  0  0
   14.2420  -13.2319    0.0000 O   0  0
   14.9352  -14.4462    0.0000 C   0  0  1  0  0  0
   13.5460  -13.6301    0.0000 C   0  0  1  0  0  0
   14.2282  -14.8492    0.0000 C   0  0  2  0  0  0
   15.6313  -14.8516    0.0000 O   0  0
   13.5389  -14.4389    0.0000 C   0  0  1  0  0  0
   12.8538  -13.2182    0.0000 C   0  0
   14.2217  -15.6488    0.0000 O   0  0
   12.8364  -14.8333    0.0000 O   0  0
   12.8523  -12.4089    0.0000 O   0  0
   19.8459  -10.8363    0.0000 C   0  0  2  0  0  0
   20.5508  -10.4480    0.0000 C   0  0  2  0  0  0
   19.8348  -11.6359    0.0000 C   0  0  2  0  0  0
   19.1478  -10.4334    0.0000 C   0  0
   19.8425  -10.0299    0.0000 C   0  0
   21.2446  -10.8550    0.0000 C   0  0  2  0  0  0
   20.5508   -9.6373    0.0000 C   0  0  1  0  0  0
   19.1333  -12.0394    0.0000 C   0  0  1  0  0  0
   21.2224  -11.6539    0.0000 C   0  0
   18.4499  -10.8260    0.0000 C   0  0
   21.9426  -10.4514    0.0000 O   0  0
   21.9426   -9.6373    0.0000 C   0  0  2  0  0  0
   19.9689   -9.0630    0.0000 C   0  0
   18.4464  -11.6324    0.0000 C   0  0  2  0  0  0
   19.1333  -12.8425    0.0000 C   0  0
   22.6288  -10.0444    0.0000 C   0  0
   21.9426   -8.8344    0.0000 O   0  0
   17.7416  -12.0283    0.0000 C   0  0  2  0  0  0
   18.4395  -13.2419    0.0000 C   0  0
   23.3303   -9.6449    0.0000 C   0  0
   22.6288   -8.4348    0.0000 C   0  0
   17.7416  -12.8349    0.0000 C   0  0  1  0  0  0
   17.0512  -11.6248    0.0000 C   0  0
   17.7381  -11.2254    0.0000 C   0  0
   23.3303   -8.8419    0.0000 C   0  0  2  0  0  0
   17.0512  -13.2385    0.0000 C   0  0
   16.3463  -12.0283    0.0000 C   0  0
   24.0317   -8.4348    0.0000 C   0  0
   16.3463  -12.8349    0.0000 C   0  0  2  0  0  0
   15.6525  -13.2385    0.0000 O   0  0
   14.2886  -19.6737    0.0000 O   0  0
   17.1899  -19.7422    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
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 14 18  1  0
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  5  9  1  1
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 57 60  1  0
 65 61  1  1
 62 63  1  0
 70 73  1  0
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 78 80  1  0
 41 81  1  1
 21 50  1  1
 11 25  1  1
  1  2  1  0
 19 82  1  0
  1 17  1  1
  1  3  1  0
  8 83  1  0
M  END
> <Source_Id>
C08915

> <Synonyms>
Tigonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tigonin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@
@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O

> <MMDid>
5918

> <Molecular_Formula>
C56H92O27

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1196.582605

$$$$

  SciTegic01210910582D

 41 47  0  0  0  0            999 V2000
   -1.1897   -1.4897    0.0000 C   0  0  1  0  0  0
   -0.4897   -1.0897    0.0000 C   0  0  2  0  0  0
   -1.8862   -1.0897    0.0000 C   0  0  2  0  0  0
   -1.1931   -2.2931    0.0000 C   0  0  2  0  0  0
   -1.2000   -0.6828    0.0000 C   0  0
    0.1966   -1.4966    0.0000 C   0  0  2  0  0  0
   -0.4862   -0.2862    0.0000 C   0  0
   -1.8931   -0.2793    0.0000 O   0  0
   -2.5862   -1.4897    0.0000 C   0  0  1  0  0  0
   -0.5000   -2.7000    0.0000 C   0  0
   -1.8862   -2.6966    0.0000 C   0  0
    0.8931   -1.1000    0.0000 C   0  0  1  0  0  0
    0.1966   -2.3000    0.0000 C   0  0
    0.2103    0.1069    0.0000 C   0  0
   -1.9000    0.5483    0.0000 C   0  0  1  0  0  0
   -2.5862   -2.2931    0.0000 C   0  0  2  0  0  0
   -3.2793   -1.0862    0.0000 O   0  0
    0.9034   -0.2966    0.0000 C   0  0  2  0  0  0
    2.2793   -1.1138    0.0000 C   0  0
   -2.5897    0.9483    0.0000 C   0  0  1  0  0  0
   -1.2034    0.9483    0.0000 O   0  0
   -3.2793   -2.6966    0.0000 O   0  0
    1.6035    0.0931    0.0000 C   0  0  2  0  0  0
    0.8966    0.5069    0.0000 C   0  0
    2.3000   -0.3138    0.0000 C   0  0  1  0  0  0
   -2.5897    1.7517    0.0000 C   0  0  2  0  0  0
   -3.3034    0.5379    0.0000 O   0  0
   -1.1966    1.7483    0.0000 C   0  0
    1.6035    0.8966    0.0000 C   0  0  1  0  0  0
    2.9897    0.0897    0.0000 O   0  0
   -1.8931    2.1517    0.0000 C   0  0  2  0  0  0
   -3.2897    2.1586    0.0000 O   0  0
    2.9897    0.8966    0.0000 C   0  0  2  0  0  0
    1.0345    1.4690    0.0000 C   0  0
   -1.8897    2.9586    0.0000 O   0  0
    3.6862    0.4966    0.0000 C   0  0
    2.9897    1.7035    0.0000 O   0  0
    4.3828    0.8931    0.0000 C   0  0
    3.6862    2.1000    0.0000 C   0  0
    4.3828    1.7000    0.0000 C   0  0  2  0  0  0
    5.0828    2.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 15  8  1  1
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  1
 15 20  1  0
 15 21  1  0
 16 22  1  6
 23 18  1  1
 18 24  1  1
 25 19  1  1
 20 26  1  0
 20 27  1  6
 21 28  1  0
 23 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  1  1
 29 33  1  0
 29 34  1  6
 31 35  1  1
 33 36  1  0
 33 37  1  6
 36 38  1  0
 37 39  1  0
 38 40  1  0
 40 41  1  6
 10 13  1  0
 11 16  1  0
 14 18  1  0
 23 25  1  0
 28 31  1  0
 30 33  1  0
 39 40  1  0
M  END
> <Source_Id>
C08916

> <Synonyms>
Tokoronin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tokoronin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)[C@@H](O)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5919

> <Molecular_Formula>
C32H52O9

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.361135

$$$$

  SciTegic01210910582D

 73 81  0  0  0  0            999 V2000
   12.5000   -8.8458    0.0000 C   0  0  2  0  0  0
   12.5000   -9.6630    0.0000 O   0  0
   13.2054   -8.4354    0.0000 C   0  0  1  0  0  0
   13.2054  -10.0657    0.0000 C   0  0  1  0  0  0
   13.9072   -8.8458    0.0000 C   0  0  2  0  0  0
   13.2054   -7.6257    0.0000 O   0  0
   13.9072   -9.6630    0.0000 C   0  0  2  0  0  0
   13.2019  -10.8795    0.0000 C   0  0
   14.6125   -8.4464    0.0000 O   0  0
   14.6091  -10.0657    0.0000 O   0  0
   -1.6334  -14.4818    0.0000 C   0  0  1  0  0  0
   -1.6443  -15.2995    0.0000 C   0  0  1  0  0  0
   -2.3376  -14.0670    0.0000 O   0  0
   -2.3450  -15.6982    0.0000 C   0  0  1  0  0  0
   -0.9354  -15.7156    0.0000 O   0  0
   -3.0442  -14.4691    0.0000 C   0  0  2  0  0  0
   -3.0543  -15.2814    0.0000 C   0  0  2  0  0  0
   -2.3558  -16.5159    0.0000 O   0  0
   -3.7385  -14.0565    0.0000 C   0  0
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    3.3103  -14.1385    0.0000 C   0  0  1  0  0  0
    2.6066  -15.3504    0.0000 O   0  0
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    5.4458  -12.0907    0.0000 C   0  0
    8.2712   -9.6757    0.0000 O   0  0
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    6.2914   -8.2830    0.0000 C   0  0
    4.0497  -11.2700    0.0000 C   0  0  2  0  0  0
    4.7481  -12.4901    0.0000 C   0  0
    8.9800   -8.4523    0.0000 C   0  0
    8.2636   -8.0530    0.0000 O   0  0
    4.0462  -12.0797    0.0000 C   0  0
    3.3444  -10.8708    0.0000 C   0  0
    4.0428  -10.4570    0.0000 C   0  0
    9.6708   -8.8515    0.0000 C   0  0
    3.3444  -12.4901    0.0000 C   0  0
    2.6425  -11.2700    0.0000 C   0  0
   10.3837   -8.4523    0.0000 C   0  0  1  0  0  0
    2.6425  -12.0797    0.0000 C   0  0  2  0  0  0
   11.0780   -8.8515    0.0000 C   0  0
   10.3761   -7.6427    0.0000 C   0  0
    1.9337  -12.4901    0.0000 O   0  0
   11.7875   -8.4375    0.0000 O   0  0
   12.4857  -11.2890    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  6
 16 19  1  6
 17 20  1  1
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  0
 34 37  1  0
 34 38  1  1
 36 39  1  1
 37 40  1  6
 39 41  1  0
 36 37  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  6
 26 29  1  6
 27 30  1  1
 26 27  1  0
 16 17  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 42 43  1  0
 44 42  1  1
 42 45  1  0
 42 46  1  1
 43 47  1  0
 43 48  1  1
 44 49  1  0
 44 50  1  0
 45 51  1  0
 47 52  1  0
 47 53  1  6
 49 54  1  1
 50 55  1  0
 50 56  1  6
 52 57  1  0
 53 58  1  0
 55 59  1  0
 55 60  1  6
 57 61  1  0
 57 62  1  0
 57 63  1  1
 59 64  1  0
 61 65  1  0
 62 66  1  0
 64 67  1  0
 65 68  1  0
 67 69  1  0
 67 70  1  6
 68 71  1  1
 48 49  1  0
 52 51  1  1
 54 55  1  0
 58 61  2  0
 66 68  1  0
 31 71  1  1
 21 35  1  1
 11 40  1  1
 69 72  1  0
  1 72  1  1
  1  2  1  0
  8 73  1  0
M  END
> <Source_Id>
C08917

> <Synonyms>
Trigonelloside C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trigonelloside C

> <Canonical_Smiles>
C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O
)[C@@H](O)[C@H]8O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O

> <MMDid>
5920

> <Molecular_Formula>
C51H84O22

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.54543

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    2.1345    1.2966    0.0000 C   0  0  2  0  0  0
    0.7621    1.2966    0.0000 C   0  0  2  0  0  0
    2.1345    0.4966    0.0000 O   0  0
    2.8241    0.9000    0.0000 C   0  0
    2.1379    2.0931    0.0000 O   0  0
    0.7621    0.5000    0.0000 C   0  0  1  0  0  0
    0.1966    1.8655    0.0000 C   0  0
    1.4517    0.1000    0.0000 C   0  0  2  0  0  0
    3.5103    1.2931    0.0000 C   0  0
    2.8241    2.4862    0.0000 C   0  0
    0.0690    0.1103    0.0000 C   0  0  2  0  0  0
    1.4310   -0.6966    0.0000 C   0  0
    3.5138    2.0931    0.0000 C   0  0  1  0  0  0
    0.0621   -0.6793    0.0000 C   0  0  1  0  0  0
   -0.6172    0.5172    0.0000 C   0  0
    0.0655    0.9103    0.0000 C   0  0
    4.2034    2.4862    0.0000 C   0  0
   -0.6276   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.3103    0.1241    0.0000 C   0  0
   -1.3172   -0.6690    0.0000 C   0  0  2  0  0  0
   -0.6276   -1.8690    0.0000 C   0  0
   -2.0069   -1.0690    0.0000 C   0  0  2  0  0  0
   -1.3241   -2.2621    0.0000 C   0  0
   -2.0103   -1.8621    0.0000 C   0  0
   -2.6931   -0.6690    0.0000 C   0  0
   -2.0138   -0.2690    0.0000 C   0  0
   -2.6931   -2.2586    0.0000 C   0  0
   -3.3862   -1.0690    0.0000 C   0  0
   -3.3862   -1.8621    0.0000 C   0  0  2  0  0  0
   -4.0759   -2.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  6
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  1
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 25 28  1  0
 27 29  1  0
 29 30  1  1
  6  8  1  0
 10 13  1  0
 14 12  1  1
 20 19  1  1
 23 24  2  0
 28 29  1  0
M  END
> <Source_Id>
C08918

> <Synonyms>
Yamogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Yamogenin

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
5921

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910582D

 51 58  0  0  0  0            999 V2000
    3.6542  -14.9000    0.0000 C   0  0  1  0  0  0
    4.3488  -14.4823    0.0000 C   0  0  1  0  0  0
    3.6692  -15.7099    0.0000 O   0  0
    5.0619  -14.8806    0.0000 C   0  0  1  0  0  0
    4.3395  -13.6739    0.0000 O   0  0
    4.3750  -16.1037    0.0000 C   0  0  2  0  0  0
    5.0713  -15.6891    0.0000 C   0  0  2  0  0  0
    5.7536  -14.4648    0.0000 O   0  0
    4.3861  -16.9071    0.0000 C   0  0
    5.7759  -16.0796    0.0000 O   0  0
    2.2542  -13.2708    0.0000 C   0  0  1  0  0  0
    2.2441  -14.0789    0.0000 C   0  0  2  0  0  0
    1.5573  -12.8637    0.0000 O   0  0
    2.9421  -14.4908    0.0000 O   0  0
    1.5424  -14.4790    0.0000 C   0  0  2  0  0  0
    0.8509  -13.2570    0.0000 C   0  0  1  0  0  0
    0.8473  -14.0690    0.0000 C   0  0  1  0  0  0
    1.5320  -15.2878    0.0000 O   0  0
    0.1511  -12.8481    0.0000 C   0  0
    0.1388  -14.4658    0.0000 O   0  0
    0.1641  -12.0418    0.0000 O   0  0
    7.1783  -10.4658    0.0000 C   0  0  2  0  0  0
    7.8777  -10.0671    0.0000 C   0  0  2  0  0  0
    7.1680  -11.2617    0.0000 C   0  0  2  0  0  0
    6.4858  -10.0499    0.0000 C   0  0
    7.1749   -9.6553    0.0000 C   0  0
    8.5772  -10.4796    0.0000 C   0  0  2  0  0  0
    7.8777   -9.2600    0.0000 C   0  0  1  0  0  0
    6.4678  -11.6639    0.0000 C   0  0  1  0  0  0
    8.5565  -11.2866    0.0000 C   0  0
    5.7822  -10.4444    0.0000 C   0  0
    9.2732  -10.0706    0.0000 O   0  0
    9.2732   -9.2600    0.0000 C   0  0  2  0  0  0
    7.3135   -8.6889    0.0000 C   0  0
    5.7753  -11.2514    0.0000 C   0  0  2  0  0  0
    6.4678  -12.4710    0.0000 C   0  0
    9.9733   -9.6656    0.0000 C   0  0
    9.2732   -8.4496    0.0000 O   0  0
    5.0724  -11.6570    0.0000 C   0  0  2  0  0  0
    5.7684  -12.8690    0.0000 C   0  0
   10.6693   -9.2600    0.0000 C   0  0
    9.9767   -8.0551    0.0000 C   0  0
    5.0690  -12.4641    0.0000 C   0  0
    4.3764  -11.2480    0.0000 C   0  0
    5.0655  -10.8466    0.0000 C   0  0
   10.6727   -8.4530    0.0000 C   0  0  1  0  0  0
    4.3764  -12.8655    0.0000 C   0  0
    3.6805  -11.6570    0.0000 C   0  0
   11.3686   -8.0551    0.0000 C   0  0
    3.6805  -12.4641    0.0000 C   0  0  2  0  0  0
    2.9734  -12.8655    0.0000 O   0  0
 12 14  1  6
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  1
 16 19  1  1
 17 20  1  6
 19 21  1  0
 16 17  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
  6  7  1  0
 11 12  1  0
 11 13  1  0
 23 22  1  1
 22 24  1  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  1
 25 31  1  0
 27 32  1  1
 28 33  1  0
 28 34  1  6
 29 35  1  0
 29 36  1  6
 33 37  1  0
 33 38  1  6
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 39 44  1  0
 39 45  1  1
 41 46  1  0
 43 47  1  0
 44 48  1  0
 46 49  1  1
 47 50  1  0
 50 51  1  1
 27 30  1  0
 35 31  1  1
 32 33  1  0
 40 43  2  0
 42 46  1  0
 48 50  1  0
 11 51  1  1
  1 14  1  1
M  END
> <Source_Id>
C08919

> <Synonyms>
Yamogenin 3-O-neohesperidoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Yamogenin 3-O-neohesperidoside

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O

> <MMDid>
5922

> <Molecular_Formula>
C39H62O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.42413

$$$$

  SciTegic01210910582D

 46 52  0  0  0  0            999 V2000
    1.9042  -14.7000    0.0000 C   0  0  2  0  0  0
    1.2060  -14.2954    0.0000 O   0  0
    1.9013  -15.5114    0.0000 C   0  0  1  0  0  0
    0.5038  -14.6974    0.0000 C   0  0  1  0  0  0
    1.1942  -15.9147    0.0000 C   0  0  2  0  0  0
    2.5976  -15.9189    0.0000 O   0  0
    0.4979  -15.5070    0.0000 C   0  0  2  0  0  0
   -0.1986  -14.2863    0.0000 C   0  0
    1.1949  -16.7202    0.0000 O   0  0
   -0.2056  -15.9044    0.0000 O   0  0
   -0.1927  -13.4767    0.0000 O   0  0
    5.4267  -12.6793    0.0000 C   0  0  2  0  0  0
    4.7233  -13.0793    0.0000 C   0  0  2  0  0  0
    6.1198  -13.0862    0.0000 C   0  0  2  0  0  0
    4.7198  -12.2655    0.0000 C   0  0
    5.4336  -11.8690    0.0000 C   0  0
    4.7198  -13.8862    0.0000 C   0  0  2  0  0  0
    4.0233  -12.6759    0.0000 C   0  0
    6.8198  -12.6828    0.0000 C   0  0  1  0  0  0
    6.1198  -13.8931    0.0000 C   0  0
    6.1336  -11.4690    0.0000 C   0  0
    4.0233  -14.2931    0.0000 C   0  0  1  0  0  0
    5.4198  -14.2931    0.0000 C   0  0
    3.3267  -13.0793    0.0000 C   0  0
    6.8302  -11.8793    0.0000 C   0  0  2  0  0  0
    8.2129  -12.7000    0.0000 C   0  0
    6.8129  -13.4931    0.0000 C   0  0
    3.3267  -13.8862    0.0000 C   0  0  2  0  0  0
    4.4681  -15.1241    0.0000 C   0  0
    3.6129  -14.9862    0.0000 C   0  0
    7.5302  -11.4862    0.0000 C   0  0
    6.8267  -11.0690    0.0000 C   0  0
    8.2233  -11.8966    0.0000 C   0  0
    2.6233  -14.2931    0.0000 O   0  0
    5.4095  -15.1241    0.0000 O   0  0
    3.9957  -15.9379    0.0000 O   0  0
    7.5336  -10.6793    0.0000 C   0  0  1  0  0  0
    8.2336  -10.2793    0.0000 C   0  0  1  0  0  0
    6.8371  -10.2724    0.0000 C   0  0
    8.2336   -9.4724    0.0000 O   0  0
    8.9336  -10.6828    0.0000 C   0  0
    8.9371   -9.0690    0.0000 C   0  0
    9.6302  -10.2793    0.0000 C   0  0
    9.6302   -9.4724    0.0000 C   0  0
    8.9371   -8.2629    0.0000 O   0  0
   10.3336   -9.0690    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1  2  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 19 25  1  0
 19 26  1  0
 19 27  1  6
 22 28  1  0
 22 29  1  6
 22 30  1  1
 25 31  1  0
 25 32  1  1
 26 33  1  0
 28 34  1  1
 29 35  1  0
 29 36  2  0
 31 37  1  0
 37 38  1  0
 37 39  1  6
 38 40  1  1
 38 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  2  0
 44 46  1  0
 13 15  1  1
 20 23  1  0
 21 25  1  0
 24 28  1  0
 31 33  1  0
 43 44  2  0
  1 34  1  1
M  END
> <Source_Id>
C08920

> <Synonyms>
Abrusoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abrusoside A

> <Canonical_Smiles>
C[C@H]([C@@H]1CC=C(C)C(=O)O1)C2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@](C)([C@H](CC[C@@]56C[C@@]46CC[C@]23C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O

> <MMDid>
5923

> <Molecular_Formula>
C36H54O10

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.3717

$$$$

  SciTegic01210910582D

 79 86  0  0  0  0            999 V2000
   14.1708  -16.1416    0.0000 C   0  0  1  0  0  0
   14.1684  -16.9714    0.0000 C   0  0  1  0  0  0
   13.4394  -15.7309    0.0000 O   0  0
   13.4558  -17.3908    0.0000 C   0  0  2  0  0  0
   14.8938  -17.3787    0.0000 O   0  0
   12.7269  -16.1504    0.0000 C   0  0  1  0  0  0
   12.7387  -16.9844    0.0000 C   0  0  1  0  0  0
   13.4634  -18.2184    0.0000 O   0  0
   14.9025  -18.2029    0.0000 C   0  0  2  0  0  0
   12.0068  -15.7421    0.0000 C   0  0
   12.0146  -17.4019    0.0000 O   0  0
   14.1730  -18.6088    0.0000 O   0  0
   15.6109  -18.6244    0.0000 C   0  0  1  0  0  0
   11.9932  -14.9111    0.0000 O   0  0
   11.2838  -16.1644    0.0000 O   0  0
   11.3050  -17.8230    0.0000 C   0  0  2  0  0  0
   14.1585  -19.4317    0.0000 C   0  0  1  0  0  0
   15.5940  -19.4586    0.0000 C   0  0  2  0  0  0
   16.3369  -18.2246    0.0000 O   0  0
   10.5876  -17.3878    0.0000 O   0  0
   11.2965  -18.6494    0.0000 C   0  0  1  0  0  0
   14.8663  -19.8614    0.0000 C   0  0  2  0  0  0
   13.4309  -19.8345    0.0000 C   0  0
   16.3138  -19.8826    0.0000 O   0  0
    9.8661  -17.8020    0.0000 C   0  0  1  0  0  0
   10.5710  -19.0622    0.0000 C   0  0  2  0  0  0
   12.0047  -19.0715    0.0000 O   0  0
   14.8562  -20.6908    0.0000 O   0  0
    9.8569  -18.6367    0.0000 C   0  0  2  0  0  0
    9.1463  -17.3781    0.0000 C   0  0
   10.5649  -19.8846    0.0000 O   0  0
    9.1322  -19.0413    0.0000 O   0  0
    9.1517  -16.5500    0.0000 O   0  0
   20.6412  -13.2813    0.0000 C   0  0  2  0  0  0
   19.9302  -12.8601    0.0000 C   0  0  2  0  0  0
   21.3592  -12.8816    0.0000 C   0  0  2  0  0  0
   20.6343  -14.1056    0.0000 C   0  0  1  0  0  0
   21.3557  -13.6948    0.0000 C   0  0
   19.2122  -13.2599    0.0000 C   0  0
   19.9371  -12.0359    0.0000 C   0  0
   21.3661  -12.0539    0.0000 C   0  0  1  0  0  0
   22.0668  -13.3027    0.0000 O   0  0
   19.9087  -14.5087    0.0000 C   0  0
   20.6233  -14.9299    0.0000 O   0  0
   21.3523  -14.5191    0.0000 O   0  0
   19.1976  -14.0842    0.0000 C   0  0  1  0  0  0
   18.4901  -12.8388    0.0000 C   0  0
   20.6661  -11.6293    0.0000 C   0  0
   22.0847  -11.6293    0.0000 O   0  0
   22.7813  -12.8885    0.0000 C   0  0
   18.4797  -14.5053    0.0000 C   0  0  1  0  0  0
   19.1907  -14.9119    0.0000 C   0  0
   17.7686  -13.2530    0.0000 C   0  0
   20.8567  -11.0030    0.0000 C   0  0
   20.3555  -11.0030    0.0000 C   0  0
   22.0737  -10.8015    0.0000 C   0  0
   22.7778  -12.0608    0.0000 C   0  0
   23.4924  -13.3027    0.0000 O   0  0
   17.7686  -14.0807    0.0000 C   0  0  2  0  0  0
   18.4797  -15.3295    0.0000 C   0  0
   18.4694  -13.6630    0.0000 C   0  0
   22.7847  -10.3838    0.0000 C   0  0
   21.3557  -10.3942    0.0000 O   0  0
   17.0472  -14.4907    0.0000 C   0  0  2  0  0  0
   17.7583  -15.7397    0.0000 C   0  0
   22.7813   -9.5561    0.0000 C   0  0
   23.5069  -10.7905    0.0000 C   0  0
   17.0362  -15.3295    0.0000 C   0  0  1  0  0  0
   16.3251  -14.0773    0.0000 C   0  0
   17.0362  -13.6596    0.0000 C   0  0
   22.0634   -9.1553    0.0000 C   0  0
   16.3251  -15.7362    0.0000 C   0  0  2  0  0  0
   15.6071  -14.4907    0.0000 C   0  0
   15.6071  -15.3295    0.0000 C   0  0  2  0  0  0
   16.5412  -16.5432    0.0000 C   0  0
   16.1022  -16.5432    0.0000 C   0  0
   14.8892  -15.7362    0.0000 O   0  0
   17.1211  -17.1231    0.0000 O   0  0
   12.7240  -19.4092    0.0000 O   0  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 16 11  1  1
 12 17  1  0
 13 18  1  0
 13 19  1  6
 16 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  1
 20 25  1  0
 21 26  1  0
 21 27  1  6
 22 28  1  6
 25 29  1  0
 25 30  1  1
 26 31  1  1
 29 32  1  6
 30 33  1  0
  6  7  1  0
 18 22  1  0
 26 29  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  9  5  1  1
  6 10  1  1
  7 11  1  6
 34 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  1
 35 39  1  0
 35 40  1  6
 36 41  1  0
 36 42  1  6
 37 43  1  0
 37 44  1  6
 38 45  1  0
 39 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  1
 42 50  1  0
 46 51  1  0
 46 52  1  6
 47 53  1  0
 48 54  1  0
 48 55  1  0
 49 56  1  0
 50 57  1  0
 50 58  2  0
 51 59  1  0
 51 60  1  0
 51 61  1  1
 56 62  1  0
 56 63  2  0
 59 64  1  0
 60 65  1  0
 62 66  2  0
 62 67  1  0
 64 68  1  0
 64 69  1  0
 64 70  1  1
 66 71  1  0
 68 72  1  0
 69 73  1  0
 72 74  1  0
 72 75  1  1
 72 76  1  6
 74 77  1  1
 75 78  1  0
 41 48  1  0
 43 46  1  0
 59 53  1  1
 68 65  1  1
 73 74  1  0
  1 77  1  1
 23 79  1  0
M  END
> <Source_Id>
C08921

> <Synonyms>
Aescin
 Escin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aescin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C
@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <MMDid>
5924

> <Molecular_Formula>
C55H86O24

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1130.55091

$$$$

  SciTegic01210910582D

 47 52  0  0  0  0            999 V2000
    2.3542  -13.4250    0.0000 C   0  0  1  0  0  0
    2.3653  -14.2530    0.0000 C   0  0  1  0  0  0
    1.6271  -13.0225    0.0000 O   0  0
    1.6584  -14.6834    0.0000 C   0  0  2  0  0  0
    3.0939  -14.6526    0.0000 N   0  0
    0.9142  -13.4496    0.0000 C   0  0  1  0  0  0
    0.9314  -14.2809    0.0000 C   0  0  1  0  0  0
    1.6712  -15.5084    0.0000 O   0  0
    3.1145  -15.4779    0.0000 C   0  0
    0.1902  -13.0486    0.0000 C   0  0
    0.2215  -14.7096    0.0000 O   0  0
    3.8372  -15.8741    0.0000 C   0  0
    2.4093  -15.9053    0.0000 O   0  0
    0.1760  -12.2190    0.0000 O   0  0
    6.6560  -11.7891    0.0000 C   0  0  1  0  0  0
    7.3733  -11.3753    0.0000 C   0  0  1  0  0  0
    5.9422  -11.3650    0.0000 C   0  0  1  0  0  0
    6.6560  -12.6167    0.0000 C   0  0
    6.6491  -10.9546    0.0000 C   0  0
    7.3836  -10.5512    0.0000 C   0  0
    8.0836  -11.7995    0.0000 C   0  0
    7.3664  -12.1995    0.0000 C   0  0
    5.2216  -11.7788    0.0000 C   0  0  2  0  0  0
    5.9491  -10.5374    0.0000 C   0  0
    5.9353  -13.0236    0.0000 C   0  0
    8.1043  -10.1477    0.0000 C   0  0  1  0  0  0
    6.6698  -10.1339    0.0000 C   0  0
    8.8043  -11.3926    0.0000 C   0  0
    5.2181  -12.6098    0.0000 C   0  0  1  0  0  0
    4.5078  -11.3615    0.0000 C   0  0
    5.2147  -10.9512    0.0000 C   0  0
    8.8112  -10.5684    0.0000 C   0  0  1  0  0  0
    8.1147   -9.3270    0.0000 C   0  0
    4.5078  -13.0201    0.0000 C   0  0
    3.7871  -11.7788    0.0000 C   0  0
    9.5285  -10.1684    0.0000 C   0  0
    9.5216  -10.9822    0.0000 C   0  0
    8.8353   -8.9201    0.0000 C   0  0
    3.7871  -12.6098    0.0000 C   0  0  2  0  0  0
    4.0871  -13.7374    0.0000 C   0  0
    4.9147  -13.7374    0.0000 C   0  0
    9.5388   -9.3443    0.0000 C   0  0
    9.5147  -11.8133    0.0000 O   0  0
   10.2353  -10.5615    0.0000 O   0  0
    8.4112   -8.2064    0.0000 C   0  0
    9.2422   -8.2064    0.0000 C   0  0
    3.0733  -13.0201    0.0000 O   0  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  6 10  1  1
  7 11  1  6
  9 12  1  0
  9 13  2  0
 10 14  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  1  1
 16 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  1  0
 17 24  1  1
 18 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  1  0
 23 29  1  0
 23 30  1  0
 23 31  1  1
 26 32  1  0
 26 33  1  6
 29 34  1  0
 30 35  1  0
 32 36  1  0
 32 37  1  1
 33 38  1  0
 34 39  1  0
 34 40  1  0
 34 41  1  0
 36 42  1  0
 37 43  2  0
 37 44  1  0
 38 45  1  0
 38 46  1  0
 39 47  1  1
 24 27  1  0
 29 25  1  1
 28 32  1  0
 35 39  1  0
 38 42  1  0
  1 47  1  1
M  END
> <Source_Id>
C08922

> <Synonyms>
Aridanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aridanin

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]45C)C(=O)O)C2(C)C

> <MMDid>
5925

> <Molecular_Formula>
C38H61NO8

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.439719

$$$$

  SciTegic01210910582D

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    1.4917  -17.3708    0.0000 C   0  0  2  0  0  0
    0.7715  -17.7949    0.0000 O   0  0
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    2.2172  -18.6076    0.0000 C   0  0  2  0  0  0
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    0.0659  -19.0405    0.0000 C   0  0
    2.9290  -19.0094    0.0000 O   0  0
    1.5012  -19.8423    0.0000 O   0  0
   -0.6528  -18.6337    0.0000 O   0  0
    2.1833  -14.4708    0.0000 C   0  0  1  0  0  0
    2.1973  -15.2965    0.0000 C   0  0  1  0  0  0
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    2.9235  -15.6948    0.0000 O   0  0
    0.7537  -14.4915    0.0000 C   0  0  1  0  0  0
    1.4993  -16.5491    0.0000 O   0  0
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    0.0258  -14.0963    0.0000 C   0  0
    0.0567  -15.7493    0.0000 O   0  0
    0.0137  -13.2588    0.0000 O   0  0
    8.6249  -11.6164    0.0000 C   0  0  2  0  0  0
    7.9293  -11.2005    0.0000 C   0  0  2  0  0  0
    8.6214  -12.4411    0.0000 C   0  0
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   10.0518  -11.6129    0.0000 O   0  0
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    6.4947  -11.1826    0.0000 C   0  0
    8.6531   -9.9704    0.0000 C   0  0
   10.7689  -12.0219    0.0000 C   0  0  2  0  0  0
    6.4844  -12.8320    0.0000 C   0  0  1  0  0  0
    7.1833  -13.2444    0.0000 C   0  0
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    9.0586   -9.2534    0.0000 C   0  0
    8.2305   -9.2534    0.0000 C   0  0
   10.7902  -12.8466    0.0000 O   0  0
   11.4754  -11.5915    0.0000 C   0  0  1  0  0  0
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   11.5148  -13.2409    0.0000 C   0  0  1  0  0  0
   12.2035  -11.9859    0.0000 C   0  0  2  0  0  0
   11.4540  -10.7668    0.0000 O   0  0
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    5.7598  -14.0691    0.0000 C   0  0
   12.2214  -12.8141    0.0000 C   0  0  2  0  0  0
   11.5362  -14.0656    0.0000 C   0  0
   12.9059  -11.5522    0.0000 O   0  0
    5.0462  -13.6533    0.0000 C   0  0  1  0  0  0
    4.3362  -12.4128    0.0000 C   0  0
    5.0462  -12.0004    0.0000 C   0  0
   12.9529  -13.2085    0.0000 O   0  0
   10.8337  -14.4995    0.0000 O   0  0
    4.3362  -14.0656    0.0000 C   0  0
    3.6193  -12.8286    0.0000 C   0  0
    3.6193  -13.6533    0.0000 C   0  0  2  0  0  0
    4.7451  -14.7827    0.0000 C   0  0
    3.9135  -14.7827    0.0000 C   0  0
    2.9023  -14.0656    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  1
  8 11  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  1
 15 19  1  0
 17 20  1  1
 19 21  1  6
 20 22  1  0
 17 19  1  0
  5  7  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  1
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  2  0
 29 36  1  0
 37 31  1  1
 34 38  1  0
 34 39  1  6
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  1  0
 38 45  1  0
 38 46  1  0
 38 47  1  1
 43 48  1  0
 44 49  1  0
 44 50  1  6
 45 51  1  0
 46 52  1  0
 48 53  1  0
 48 54  1  1
 49 55  1  1
 51 56  1  0
 51 57  1  0
 51 58  1  1
 53 59  1  6
 54 60  1  0
 56 61  1  0
 57 62  1  0
 61 63  1  0
 61 64  1  0
 61 65  1  0
 63 66  1  1
 30 34  1  0
 33 36  1  0
 45 40  1  1
 49 53  1  0
 56 52  1  1
 62 63  1  0
 12 66  1  1
  1 18  1  1
M  END
> <Source_Id>
C08923

> <Synonyms>
Arvensoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arvensoside A

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H
](O)[C@H](O)[C@H]8O

> <MMDid>
5926

> <Molecular_Formula>
C48H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.51882

$$$$

  SciTegic01210910582D

 55 62  0  0  0  0            999 V2000
   13.4042  -15.7958    0.0000 C   0  0  1  0  0  0
   13.3955  -16.6142    0.0000 C   0  0  2  0  0  0
   12.6925  -15.3910    0.0000 O   0  0
   14.1031  -17.0232    0.0000 O   0  0
   12.6921  -17.0206    0.0000 C   0  0  2  0  0  0
   11.9827  -15.7961    0.0000 C   0  0
   14.1090  -17.8451    0.0000 C   0  0  2  0  0  0
   11.9863  -16.6087    0.0000 C   0  0  1  0  0  0
   12.6873  -17.8323    0.0000 O   0  0
   13.3960  -18.2354    0.0000 O   0  0
   14.8054  -18.2554    0.0000 C   0  0  1  0  0  0
   11.2787  -17.0142    0.0000 O   0  0
   13.3774  -19.0517    0.0000 C   0  0  1  0  0  0
   14.7912  -19.0696    0.0000 C   0  0  2  0  0  0
   15.5136  -17.8584    0.0000 O   0  0
   14.0797  -19.4697    0.0000 C   0  0  2  0  0  0
   12.6626  -19.4491    0.0000 C   0  0
   15.4900  -19.4934    0.0000 O   0  0
   14.0667  -20.2886    0.0000 O   0  0
   19.9918  -10.9220    0.0000 C   0  0  1  0  0  0
   20.5597  -10.3484    0.0000 C   0  0
   19.1650  -11.9538    0.0000 C   0  0  2  0  0  0
   19.9526  -11.7378    0.0000 O   0  0
   19.2284  -10.6315    0.0000 C   0  0
   18.7148  -11.2675    0.0000 C   0  0
   17.0246  -13.9565    0.0000 C   0  0  2  0  0  0
   16.3190  -14.3690    0.0000 C   0  0  2  0  0  0
   17.7198  -14.3759    0.0000 C   0  0  2  0  0  0
   16.3121  -13.5523    0.0000 C   0  0
   17.0315  -13.1432    0.0000 C   0  0
   16.3155  -15.1857    0.0000 C   0  0  1  0  0  0
   15.6168  -13.9565    0.0000 C   0  0
   18.4337  -13.9668    0.0000 C   0  0  1  0  0  0
   17.7198  -15.1926    0.0000 C   0  0
   17.7378  -12.7495    0.0000 C   0  0
   17.0177  -15.5898    0.0000 C   0  0  2  0  0  0
   15.6168  -15.5863    0.0000 C   0  0
   14.9036  -14.3690    0.0000 C   0  0
   18.4441  -13.1612    0.0000 C   0  0  2  0  0  0
   19.8380  -13.9883    0.0000 C   0  0
   18.4234  -14.7801    0.0000 C   0  0
   17.0108  -16.4030    0.0000 O   0  0
   14.9036  -15.1857    0.0000 C   0  0  2  0  0  0
   15.3947  -16.3789    0.0000 C   0  0
   15.8210  -16.3789    0.0000 C   0  0
   19.1531  -12.7632    0.0000 C   0  0  2  0  0  0
   18.4372  -12.3445    0.0000 C   0  0
   19.8484  -13.1784    0.0000 C   0  0  1  0  0  0
   14.2014  -15.5863    0.0000 O   0  0
   20.5616  -12.7805    0.0000 O   0  0
   18.4510  -11.5348    0.0000 C   0  0
   21.1375   -9.7583    0.0000 C   0  0
   21.3500  -10.5542    0.0000 O   0  0
   20.3417   -9.5500    0.0000 C   0  0
   11.9549  -19.0251    0.0000 O   0  0
  7 11  1  0
  8 12  1  6
 10 13  1  0
 11 14  1  0
 11 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  1
 16 19  1  6
  6  8  1  0
 14 16  1  0
  1  2  1  0
 20 21  1  1
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
 22 23  1  0
 23 20  1  0
 20 24  1  0
 24 25  1  0
 25 22  1  0
  7  4  1  1
 26 27  1  0
 26 28  1  0
 26 29  1  1
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  6
 30 35  1  0
 31 36  1  0
 31 37  1  1
 32 38  1  0
 33 39  1  0
 33 40  1  0
 33 41  1  6
 36 42  1  6
 37 43  1  0
 37 44  1  0
 37 45  1  0
 46 39  1  1
 39 47  1  1
 40 48  1  0
 43 49  1  1
 46 22  1  0
 48 50  1  1
 22 51  1  6
 27 29  1  1
 34 36  1  0
 35 39  1  0
 38 43  1  0
 46 48  1  0
  5  8  1  0
 21 52  1  0
  5  9  1  1
 21 53  1  0
  7 10  1  0
 21 54  1  0
  1 49  1  1
 17 55  1  0
M  END
> <Source_Id>
C08924

> <Synonyms>
Astragaloside III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Astragaloside III

> <Canonical_Smiles>
CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@H](CC[C@@]56C[C@@]46CC[C@]23C)O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O

> <MMDid>
5927

> <Molecular_Formula>
C41H68O14

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.46091

$$$$

  SciTegic01210910582D

 65 73  0  0  0  0            999 V2000
   12.8562  -15.7728    0.0000 C   0  0  1  0  0  0
   12.8682  -16.5936    0.0000 C   0  0  2  0  0  0
   12.1417  -15.3691    0.0000 O   0  0
   13.5827  -16.9974    0.0000 O   0  0
   12.1581  -17.0102    0.0000 C   0  0  2  0  0  0
   11.4375  -15.7891    0.0000 C   0  0
   13.5700  -17.8199    0.0000 C   0  0  1  0  0  0
   11.4435  -16.6064    0.0000 C   0  0  1  0  0  0
   12.1701  -17.8309    0.0000 O   0  0
   14.2772  -18.2433    0.0000 C   0  0  1  0  0  0
   12.8559  -18.2223    0.0000 O   0  0
   10.7394  -17.0263    0.0000 O   0  0
   14.2631  -19.0611    0.0000 C   0  0  1  0  0  0
   14.9942  -17.8425    0.0000 O   0  0
   12.8431  -19.0448    0.0000 C   0  0  2  0  0  0
   13.5461  -19.4619    0.0000 C   0  0  2  0  0  0
   14.9703  -19.4845    0.0000 O   0  0
   12.1325  -19.4343    0.0000 C   0  0
   13.5403  -20.2860    0.0000 O   0  0
   18.5649  -11.7121    0.0000 C   0  0  2  0  0  0
   19.3567  -11.4961    0.0000 O   0  0
   19.3960  -10.6762    0.0000 C   0  0  1  0  0  0
   18.6284  -10.3857    0.0000 C   0  0
   18.1147  -11.0258    0.0000 C   0  0
   16.4161  -13.7325    0.0000 C   0  0  2  0  0  0
   15.7023  -14.1429    0.0000 C   0  0  2  0  0  0
   17.1264  -14.1498    0.0000 C   0  0  2  0  0  0
   15.7023  -13.3222    0.0000 C   0  0
   16.4230  -12.9119    0.0000 C   0  0
   15.6988  -14.9636    0.0000 C   0  0  1  0  0  0
   14.9954  -13.7291    0.0000 C   0  0
   17.8333  -13.7394    0.0000 C   0  0  1  0  0  0
   17.1264  -14.9670    0.0000 C   0  0
   17.1402  -12.5119    0.0000 C   0  0
   16.4126  -15.3739    0.0000 C   0  0  2  0  0  0
   14.9954  -15.3705    0.0000 C   0  0
   14.2850  -14.1429    0.0000 C   0  0
   17.8436  -12.9256    0.0000 C   0  0  2  0  0  0
   19.2471  -13.7567    0.0000 C   0  0
   17.8264  -14.5567    0.0000 C   0  0
   16.4126  -16.1981    0.0000 O   0  0
   14.2850  -14.9636    0.0000 C   0  0  2  0  0  0
   14.4092  -15.9498    0.0000 C   0  0
   18.5540  -12.5291    0.0000 C   0  0  2  0  0  0
   17.8367  -12.1050    0.0000 C   0  0
   19.2574  -12.9429    0.0000 C   0  0  1  0  0  0
   17.1264  -16.6084    0.0000 C   0  0  2  0  0  0
   13.5747  -15.3705    0.0000 O   0  0
   19.9712  -12.5429    0.0000 O   0  0
   17.1299  -17.4257    0.0000 O   0  0
   17.8333  -16.1981    0.0000 C   0  0  1  0  0  0
   17.8505  -11.2912    0.0000 C   0  0
   17.8402  -17.8325    0.0000 C   0  0  1  0  0  0
   18.5436  -16.6050    0.0000 C   0  0  2  0  0  0
   17.8299  -15.3774    0.0000 O   0  0
   18.5436  -17.4257    0.0000 C   0  0  2  0  0  0
   17.8402  -18.6532    0.0000 C   0  0
   19.2505  -16.1946    0.0000 O   0  0
   19.2574  -17.8291    0.0000 O   0  0
   15.2041  -16.1625    0.0000 C   0  0
   20.1083  -10.2583    0.0000 C   0  0
   20.8208   -9.8416    0.0000 C   0  0
   20.9041  -10.4708    0.0000 O   0  0
   20.1041   -9.4333    0.0000 C   0  0
   17.1258  -19.0657    0.0000 O   0  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  7 10  1  0
  7 11  1  0
  8 12  1  6
 10 13  1  0
 10 14  1  6
 11 15  1  0
 13 16  1  0
 13 17  1  6
 15 18  1  6
 25 26  1  0
 25 27  1  0
 25 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  1  6
 29 34  1  0
 30 35  1  0
 30 36  1  1
 31 37  1  0
 32 38  1  0
 32 39  1  0
 32 40  1  6
 35 41  1  6
 36 42  1  0
 36 43  1  0
 44 38  1  1
 38 45  1  1
 39 46  1  0
 47 41  1  1
 42 48  1  1
 44 20  1  0
 46 49  1  1
 47 50  1  0
 47 51  1  0
 20 52  1  6
 50 53  1  0
 51 54  1  0
 51 55  1  6
 53 56  1  0
 53 57  1  1
 54 58  1  1
 56 59  1  6
 26 28  1  1
 33 35  1  0
 34 38  1  0
 37 42  1  0
 44 46  1  0
 54 56  1  0
 16 19  1  1
 36 60  1  0
  6  8  1  0
 22 61  1  1
 15 16  1  0
 61 62  1  0
 61 63  1  0
  1  2  1  0
 61 64  1  0
  1 48  1  1
 57 65  1  0
M  END
> <Source_Id>
C08925

> <Synonyms>
Astrasieversianin XVI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Astrasieversianin XVI

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3CC[C@]45C[C@]46CC[C@]7(C)[C@H]([C@@H](O)C[C@@]7(C)[C@@H]6C[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]5C3(C)C)[C@@]9(C)CC[C@H](O9)C(C)
(C)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5928

> <Molecular_Formula>
C47H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.51882

$$$$

  SciTegic01210910582D

 77 86  0  0  0  0            999 V2000
   10.5833  -16.2125    0.0000 C   0  0  2  0  0  0
    9.8780  -15.7892    0.0000 O   0  0
   10.5757  -17.0458    0.0000 C   0  0  1  0  0  0
    9.1423  -16.1967    0.0000 C   0  0  1  0  0  0
    9.8539  -17.4481    0.0000 C   0  0  2  0  0  0
   11.2810  -17.4647    0.0000 O   0  0
    9.1340  -17.0304    0.0000 C   0  0  2  0  0  0
    8.4380  -15.7725    0.0000 C   0  0
    9.8373  -18.2737    0.0000 O   0  0
    8.4152  -17.4269    0.0000 O   0  0
    8.4442  -14.9438    0.0000 O   0  0
   13.4118  -14.5370    0.0000 C   0  0  1  0  0  0
   13.4267  -15.3615    0.0000 C   0  0  1  0  0  0
   12.6898  -14.1351    0.0000 O   0  0
   12.7218  -15.7853    0.0000 C   0  0  2  0  0  0
   14.1519  -15.7607    0.0000 O   0  0
   11.9788  -14.5599    0.0000 C   0  0
   12.0007  -15.3888    0.0000 C   0  0  2  0  0  0
   12.7367  -16.6097    0.0000 O   0  0
   14.1617  -16.5784    0.0000 C   0  0  2  0  0  0
   11.2971  -15.8090    0.0000 O   0  0
   13.4558  -17.0099    0.0000 O   0  0
   14.8871  -16.9750    0.0000 C   0  0  1  0  0  0
   13.4707  -17.8342    0.0000 C   0  0  1  0  0  0
   14.9096  -17.8083    0.0000 C   0  0  2  0  0  0
   15.5997  -16.5472    0.0000 O   0  0
   14.1975  -18.2306    0.0000 C   0  0  2  0  0  0
   12.7675  -18.2552    0.0000 C   0  0
   15.6324  -18.1976    0.0000 O   0  0
   14.2123  -19.0550    0.0000 O   0  0
   18.5014  -11.8737    0.0000 C   0  0  1  0  0  0
   17.7895  -11.4531    0.0000 C   0  0  2  0  0  0
   18.4945  -12.6927    0.0000 C   0  0  2  0  0  0
   19.2176  -11.4635    0.0000 C   0  0  1  0  0  0
   18.4945  -11.0402    0.0000 O   0  0
   17.0741  -11.8557    0.0000 C   0  0
   17.7826  -13.1014    0.0000 C   0  0  1  0  0  0
   19.1996  -13.1049    0.0000 C   0  0
   18.4842  -13.5151    0.0000 C   0  0
   19.9260  -11.8917    0.0000 C   0  0  1  0  0  0
   19.2279  -10.6445    0.0000 C   0  0
   17.0741  -12.6781    0.0000 C   0  0  1  0  0  0
   17.7826  -13.9238    0.0000 C   0  0
   17.7681  -12.2686    0.0000 C   0  0
   19.9150  -12.7065    0.0000 C   0  0  1  0  0  0
   20.6421  -11.4926    0.0000 C   0  0
   19.9150  -11.0616    0.0000 C   0  0
   19.9432  -10.2427    0.0000 C   0  0  1  0  0  0
   16.3512  -13.0911    0.0000 C   0  0  2  0  0  0
   17.0596  -14.3341    0.0000 C   0  0
   20.6241  -13.1228    0.0000 O   0  0
   20.6525  -10.6625    0.0000 C   0  0  1  0  0  0
   19.5310   -9.5273    0.0000 C   0  0
   20.3507   -9.5210    0.0000 C   0  0
   16.3477  -13.9169    0.0000 C   0  0  1  0  0  0
   15.6358  -12.6781    0.0000 C   0  0
   16.3443  -12.2611    0.0000 C   0  0
   21.3720  -10.2607    0.0000 O   0  0
   15.6358  -14.3264    0.0000 C   0  0  1  0  0  0
   14.9163  -13.0911    0.0000 C   0  0
   22.0805  -10.6839    0.0000 C   0  0
   14.9163  -13.9169    0.0000 C   0  0  2  0  0  0
   15.8619  -15.1301    0.0000 C   0  0
   15.2186  -15.0426    0.0000 C   0  0
   22.7958  -10.2820    0.0000 C   0  0
   22.0728  -11.5139    0.0000 O   0  0
   14.2078  -14.3264    0.0000 O   0  0
   23.5112  -10.6949    0.0000 C   0  0
   22.7958   -9.4561    0.0000 C   0  0
   24.2307  -10.2820    0.0000 C   0  0
   23.5112  -11.5208    0.0000 N   0  0
   23.5147   -9.0501    0.0000 C   0  0
   24.2307   -9.4596    0.0000 C   0  0
   22.7848  -11.9303    0.0000 C   0  0
   20.0108   -8.7775    0.0000 O   0  0
   16.6208  -15.6250    0.0000 O   0  0
   12.0466  -17.8541    0.0000 O   0  0
 14 17  1  0
 15 18  1  0
 15 19  1  1
 20 16  1  1
 18 21  1  1
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 17 18  1  0
 25 27  1  0
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 35  1  1
 32 36  1  0
 33 37  1  0
 33 38  1  0
 33 39  1  6
 34 40  1  0
 34 41  1  6
 42 36  1  1
 37 43  1  0
 37 44  1  1
 38 45  1  0
 40 46  1  0
 40 47  1  1
 41 48  1  0
 42 49  1  0
 43 50  1  0
 45 51  1  1
 46 52  1  0
 48 53  1  6
 48 54  1  1
 49 55  1  0
 49 56  1  0
 49 57  1  1
 52 58  1  1
 55 59  1  0
 56 60  1  0
 58 61  1  0
 59 62  1  0
 59 63  1  6
 59 64  1  1
 61 65  1  0
 61 66  2  0
 62 67  1  1
 65 68  1  0
 65 69  2  0
 68 70  2  0
 68 71  1  0
 69 72  1  0
 70 73  1  0
 71 74  1  0
 32 35  1  1
 37 42  1  0
 40 45  1  0
 48 52  1  0
 55 50  1  1
 60 62  1  0
 72 73  2  0
 12 67  1  1
  1 21  1  1
 13 16  1  6
 54 75  2  0
 63 76  1  0
 28 77  1  0
M  END
> <Source_Id>
C08926

> <Synonyms>
Avenacin A-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avenacin A-1

> <Canonical_Smiles>
CNc1ccccc1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)C[C@@]4(C)[C@]5(C)CC[C@H]6[C@](C)(CO)[C@H](CC[C@]6(C)[C@H]5C[C@H]7O[C@@]47[C@@H]3C[C@@]2(C)C=O)O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](
O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O

> <MMDid>
5929

> <Molecular_Formula>
C55H83NO21

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1093.545764

$$$$

  SciTegic01210910582D

 74 83  0  0  0  0            999 V2000
   10.5877  -16.3720    0.0000 C   0  0  2  0  0  0
    9.8672  -15.9576    0.0000 O   0  0
   10.5863  -17.2043    0.0000 C   0  0  1  0  0  0
    9.1412  -16.3745    0.0000 C   0  0  1  0  0  0
    9.8679  -17.6200    0.0000 C   0  0  2  0  0  0
   11.3025  -17.6261    0.0000 O   0  0
    9.1427  -17.2050    0.0000 C   0  0  2  0  0  0
    8.4301  -15.9545    0.0000 C   0  0
    9.8611  -18.4512    0.0000 O   0  0
    8.4242  -17.6207    0.0000 O   0  0
    8.4217  -15.1194    0.0000 O   0  0
   13.4375  -14.6583    0.0000 C   0  0  1  0  0  0
   13.4557  -15.4981    0.0000 C   0  0  1  0  0  0
   12.7048  -14.2681    0.0000 O   0  0
   12.7518  -15.9283    0.0000 C   0  0  2  0  0  0
   14.1775  -15.8933    0.0000 O   0  0
   11.9994  -14.7014    0.0000 C   0  0
   12.0192  -15.5294    0.0000 C   0  0  2  0  0  0
   12.7723  -16.7568    0.0000 O   0  0
   14.1980  -16.7218    0.0000 C   0  0  2  0  0  0
   11.3070  -15.9677    0.0000 O   0  0
   13.5011  -17.1614    0.0000 O   0  0
   14.9311  -17.1044    0.0000 C   0  0  1  0  0  0
   13.5310  -17.9871    0.0000 C   0  0  1  0  0  0
   14.9636  -17.9394    0.0000 C   0  0  2  0  0  0
   15.6496  -16.6634    0.0000 O   0  0
   14.2647  -18.3826    0.0000 C   0  0  2  0  0  0
   12.8261  -18.4334    0.0000 C   0  0
   15.6970  -18.3285    0.0000 O   0  0
   14.2929  -19.2114    0.0000 O   0  0
   18.4664  -11.7757    0.0000 C   0  0  1  0  0  0
   17.7502  -11.3586    0.0000 C   0  0  2  0  0  0
   18.4595  -12.5988    0.0000 C   0  0  2  0  0  0
   19.1859  -11.3731    0.0000 C   0  0  1  0  0  0
   18.4629  -10.9456    0.0000 O   0  0
   17.0308  -11.7688    0.0000 C   0  0
   17.7433  -13.0117    0.0000 C   0  0  1  0  0  0
   19.1645  -13.0262    0.0000 C   0  0
   18.4526  -13.4288    0.0000 C   0  0
   19.8951  -11.7936    0.0000 C   0  0  1  0  0  0
   19.1928  -10.5499    0.0000 C   0  0
   17.0308  -12.5954    0.0000 C   0  0  1  0  0  0
   17.7433  -13.8425    0.0000 C   0  0
   17.7289  -12.1818    0.0000 C   0  0
   19.8841  -12.6203    0.0000 C   0  0  1  0  0  0
   20.6153  -11.3945    0.0000 C   0  0
   19.8841  -10.9636    0.0000 C   0  0
   19.9124  -10.1474    0.0000 C   0  0  1  0  0  0
   16.3036  -13.0049    0.0000 C   0  0  2  0  0  0
   17.0163  -14.2519    0.0000 C   0  0
   20.6009  -13.0476    0.0000 O   0  0
   20.6257  -10.5679    0.0000 C   0  0  1  0  0  0
   19.5002   -9.4203    0.0000 C   0  0
   20.3321   -9.4143    0.0000 C   0  0
   16.3001  -13.8349    0.0000 C   0  0  1  0  0  0
   15.5841  -12.5954    0.0000 C   0  0
   16.2967  -12.1783    0.0000 C   0  0
   21.3564  -10.1654    0.0000 O   0  0
   15.5841  -14.2519    0.0000 C   0  0
   14.8680  -13.0049    0.0000 C   0  0
   22.0724  -10.5782    0.0000 C   0  0
   14.8680  -13.8349    0.0000 C   0  0  2  0  0  0
   15.9144  -15.0098    0.0000 C   0  0
   15.1711  -14.9681    0.0000 C   0  0
   22.7850  -10.1654    0.0000 C   0  0
   22.0655  -11.4125    0.0000 O   0  0
   14.1512  -14.2519    0.0000 O   0  0
   23.5012  -10.5782    0.0000 C   0  0
   22.7850   -9.3388    0.0000 C   0  0
   24.2249  -10.1654    0.0000 C   0  0
   23.5087   -8.9217    0.0000 C   0  0
   24.2249   -9.3388    0.0000 C   0  0
   20.0098   -8.6587    0.0000 O   0  0
   12.0903  -18.0524    0.0000 O   0  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  1
 20 16  1  1
 18 21  1  1
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 17 18  1  0
 25 27  1  0
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 31 32  1  0
 31 33  1  0
 31 34  1  0
 31 35  1  1
 32 36  1  0
 33 37  1  0
 33 38  1  0
 33 39  1  6
 34 40  1  0
 34 41  1  6
 42 36  1  1
 37 43  1  0
 37 44  1  1
 38 45  1  0
 40 46  1  0
 40 47  1  1
 41 48  1  0
 42 49  1  0
 43 50  1  0
 45 51  1  1
 46 52  1  0
 48 53  1  6
 48 54  1  1
 49 55  1  0
 49 56  1  0
 49 57  1  1
 52 58  1  1
 55 59  1  0
 56 60  1  0
 58 61  1  0
 59 62  1  0
 59 63  1  0
 59 64  1  0
 61 65  1  0
 61 66  2  0
 62 67  1  1
 65 68  1  0
 65 69  2  0
 68 70  2  0
 69 71  1  0
 70 72  1  0
 32 35  1  1
 37 42  1  0
 40 45  1  0
 48 52  1  0
 55 50  1  1
 60 62  1  0
 71 72  2  0
 12 67  1  1
  1 21  1  1
 12 13  1  0
 54 73  2  0
 28 74  1  0
M  END
> <Source_Id>
C08927

> <Synonyms>
Avenacin B-2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avenacin B-2

> <Canonical_Smiles>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C[C@H]4O[C@]45[C@@H]6C[C@@](C)(C=O)[C@H](C[C@]6(C)[C@@H](O)C[C@@]35C)OC(=O)c7ccccc7)O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@
H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O

> <MMDid>
5930

> <Molecular_Formula>
C54H80O20

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.5243

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    0.9034   -0.8069    0.0000 C   0  0  2  0  0  0
    1.3379   -0.1000    0.0000 C   0  0  2  0  0  0
    0.0759   -0.7828    0.0000 C   0  0
    1.2966   -1.5379    0.0000 C   0  0
    2.1655   -0.1241    0.0000 C   0  0  2  0  0  0
    1.3379    0.7241    0.0000 C   0  0
   -0.3448   -1.5000    0.0000 C   0  0
   -0.3379   -0.0621    0.0000 C   0  0
    2.1207   -1.5586    0.0000 C   0  0
    2.8828    0.2828    0.0000 C   0  0
    2.5586   -0.8552    0.0000 C   0  0
    0.4862    1.3069    0.0000 C   0  0
    2.0517    1.1379    0.0000 O   0  0
   -1.1759   -1.4966    0.0000 C   0  0
    0.0552   -2.1241    0.0000 O   0  0
   -1.1690   -0.0586    0.0000 C   0  0
    0.2586    0.5586    0.0000 O   0  0
    2.5172   -2.2897    0.0000 C   0  0
    3.5931   -0.1276    0.0000 C   0  0
    2.8828    1.1069    0.0000 C   0  0
    0.4931    2.1310    0.0000 C   0  0
   -0.2207    0.8931    0.0000 C   0  0
   -1.5793   -0.7759    0.0000 C   0  0
    4.3069    0.2828    0.0000 C   0  0
    3.5931   -0.9517    0.0000 O   0  0
    3.5966    1.5207    0.0000 C   0  0
   -0.2207    2.5448    0.0000 C   0  0
    1.2103    2.5414    0.0000 O   0  0
   -0.9345    1.3035    0.0000 C   0  0
   -2.4103   -0.7724    0.0000 C   0  0
    4.3069    1.1069    0.0000 C   0  0
   -0.9345    2.1310    0.0000 C   0  0
   -2.8966   -0.0966    0.0000 C   0  0
   -2.9035   -1.4414    0.0000 O   0  0
    5.0276    1.5207    0.0000 O   0  0
   -1.6517    2.5483    0.0000 O   0  0
   -3.6897   -0.3517    0.0000 C   0  0
   -3.6931   -1.1828    0.0000 C   0  0
   -4.4034    0.0655    0.0000 C   0  0
   -4.4034   -1.5931    0.0000 C   0  0
   -5.1241   -0.3517    0.0000 C   0  0
   -5.1241   -1.1828    0.0000 C   0  0
   -5.8448   -1.5931    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  6
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 12 21  2  0
 12 22  1  0
 14 23  1  0
 19 24  1  0
 19 25  1  0
 20 26  2  0
 21 27  1  0
 21 28  1  0
 22 29  2  0
 23 30  1  0
 24 31  2  0
 27 32  2  0
 30 33  2  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  2  0
 40 42  2  0
 42 43  1  0
  9 11  1  0
 16 23  2  0
 26 31  1  0
 29 32  1  0
 37 38  2  0
 41 42  1  0
M  END
> <Source_Id>
C08928

> <Synonyms>
Mulberrofuran C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mulberrofuran C

> <Canonical_Smiles>
CC1=C[C@H]([C@H]([C@@H](C1)c2ccc(O)cc2O)C(=O)c3ccc(O)cc3O)c4c(O)cc(cc4O)c5oc6cc(O)ccc6c5

> <MMDid>
5931

> <Molecular_Formula>
C34H28O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.173335

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.0379    0.4552    0.0000 C   0  0
   -0.0414   -0.3310    0.0000 C   0  0
   -1.4000    0.4586    0.0000 C   0  0
    0.6483    0.8448    0.0000 C   0  0
    0.6379   -0.7310    0.0000 C   0  0
   -0.7172   -0.7310    0.0000 O   0  0
   -1.4034   -0.3310    0.0000 C   0  0
   -2.0690    0.8759    0.0000 C   0  0
    1.3276    0.4448    0.0000 C   0  0
    0.6552    1.6310    0.0000 O   0  0
    1.3241   -0.3414    0.0000 C   0  0
    0.6310   -1.5552    0.0000 O   0  0
   -2.1138   -0.7034    0.0000 C   0  0
   -2.7655    0.4966    0.0000 C   0  0
    2.0448    0.8517    0.0000 O   0  0
   -0.0586    2.0483    0.0000 C   0  0
    2.0345   -0.7586    0.0000 O   0  0
    1.3414   -1.9759    0.0000 C   0  0
   -2.7897   -0.2966    0.0000 C   0  0
    2.7517   -0.3517    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 17 20  1  0
  6  7  1  0
  9 11  1  0
 14 19  1  0
M  END
> <Source_Id>
C08929

> <Synonyms>
alpha-Pyrufuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Pyrufuran

> <Canonical_Smiles>
COc1c(O)c(OC)c2c(oc3ccccc23)c1OC

> <MMDid>
5932

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 57 63  0  0  0  0            999 V2000
   13.8917  -15.9917    0.0000 C   0  0  1  0  0  0
   13.9099  -16.8195    0.0000 C   0  0  2  0  0  0
   13.1613  -15.5953    0.0000 O   0  0
   14.6403  -17.2160    0.0000 O   0  0
   13.2066  -17.2559    0.0000 C   0  0  2  0  0  0
   12.4552  -16.0301    0.0000 C   0  0  1  0  0  0
   14.6618  -18.0378    0.0000 C   0  0  2  0  0  0
   12.4762  -16.8596    0.0000 C   0  0  1  0  0  0
   13.2278  -18.0855    0.0000 O   0  0
   11.7247  -15.6337    0.0000 C   0  0
   13.9571  -18.4695    0.0000 O   0  0
   15.3921  -18.4342    0.0000 C   0  0  1  0  0  0
   11.7700  -17.2944    0.0000 O   0  0
   11.7019  -14.8072    0.0000 O   0  0
   11.0214  -16.0701    0.0000 O   0  0
   13.9783  -19.2990    0.0000 C   0  0  1  0  0  0
   15.4072  -19.2603    0.0000 C   0  0  2  0  0  0
   16.1014  -18.0011    0.0000 O   0  0
   14.7026  -19.6921    0.0000 C   0  0  2  0  0  0
   13.2707  -19.7291    0.0000 C   0  0
   16.1406  -19.6584    0.0000 O   0  0
   14.7269  -20.5233    0.0000 O   0  0
   17.4808  -13.9252    0.0000 C   0  0  1  0  0  0
   18.1946  -14.3493    0.0000 C   0  0  2  0  0  0
   16.7670  -14.3390    0.0000 C   0  0  2  0  0  0
   17.4877  -13.1011    0.0000 C   0  0
   18.9118  -13.9356    0.0000 C   0  0  1  0  0  0
   18.1946  -15.1769    0.0000 C   0  0
   18.1877  -13.5149    0.0000 C   0  0
   16.7636  -15.1700    0.0000 C   0  0  1  0  0  0
   16.0498  -13.9252    0.0000 C   0  0
   16.7601  -13.5114    0.0000 C   0  0
   18.2084  -12.6942    0.0000 C   0  0
   18.9222  -13.1114    0.0000 C   0  0
   19.6222  -14.3597    0.0000 C   0  0
   18.9050  -14.7597    0.0000 C   0  0
   17.4739  -15.5838    0.0000 C   0  0
   16.0498  -15.5804    0.0000 C   0  0  2  0  0  0
   15.3291  -14.3390    0.0000 C   0  0
   19.6429  -12.7114    0.0000 C   0  0  1  0  0  0
   20.3429  -13.9528    0.0000 C   0  0
   15.3291  -15.1700    0.0000 C   0  0  2  0  0  0
   16.2601  -16.3804    0.0000 C   0  0
   15.6256  -16.2976    0.0000 C   0  0
   20.3498  -13.1287    0.0000 C   0  0  1  0  0  0
   19.6532  -11.8873    0.0000 C   0  0
   14.6118  -15.5838    0.0000 O   0  0
   21.0705  -12.7287    0.0000 C   0  0
   20.3429  -12.2976    0.0000 C   0  0
   20.3739  -11.4838    0.0000 C   0  0  2  0  0  0
   21.0808  -11.9045    0.0000 C   0  0
   19.9498  -10.7597    0.0000 C   0  0
   20.7808  -10.7597    0.0000 C   0  0
   20.5625   -9.9584    0.0000 O   0  0
   21.6042  -10.7584    0.0000 O   0  0
   16.6667  -17.0917    0.0000 O   0  0
   12.5471  -19.3328    0.0000 O   0  0
  8 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
  6  8  1  0
 17 19  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  6 10  1  1
 23 24  1  0
 23 25  1  0
 23 26  1  1
 24 27  1  0
 24 28  1  0
 24 29  1  1
 25 30  1  0
 25 31  1  0
 25 32  1  1
 26 33  1  0
 27 34  1  0
 27 35  1  0
 27 36  1  6
 28 37  1  0
 30 38  1  0
 31 39  1  0
 34 40  1  0
 35 41  1  0
 38 42  1  0
 38 43  1  1
 38 44  1  6
 40 45  1  0
 40 46  1  6
 42 47  1  1
 45 48  1  0
 45 49  1  1
 46 50  1  0
 48 51  1  0
 50 52  1  1
 50 53  1  6
 30 37  1  1
 33 34  2  0
 39 42  1  0
 41 45  1  0
 50 51  1  0
  1 47  1  1
  7 11  1  0
 53 54  2  0
  7 12  1  0
 53 55  1  0
 43 56  1  0
 20 57  1  0
M  END
> <Source_Id>
C08930

> <Synonyms>
Azukisaponin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azukisaponin III

> <Canonical_Smiles>
C[C@]12CC[C@](C)(C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=O)O

> <MMDid>
5933

> <Molecular_Formula>
C42H66O15

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.440175

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
    7.2074  -11.6367    0.0000 C   0  0  1  0  0  0
    6.5005  -11.2161    0.0000 C   0  0  2  0  0  0
    7.2005  -12.4574    0.0000 C   0  0  1  0  0  0
    7.9212  -11.2367    0.0000 C   0  0  2  0  0  0
    5.7799  -11.6161    0.0000 C   0  0
    6.5109  -10.3919    0.0000 C   0  0
    6.4799  -12.8643    0.0000 C   0  0
    7.9350  -10.4126    0.0000 C   0  0  1  0  0  0
    8.6350  -11.6574    0.0000 O   0  0
    5.7695  -12.4402    0.0000 C   0  0  1  0  0  0
    5.0661  -11.1988    0.0000 C   0  0
    7.2316   -9.9885    0.0000 C   0  0
    8.6592  -10.0057    0.0000 O   0  0
    5.0523  -12.8540    0.0000 C   0  0  1  0  0  0
    5.7626  -13.2678    0.0000 C   0  0
    4.3454  -11.6057    0.0000 C   0  0
    6.8074   -9.2678    0.0000 C   0  0
    7.6385   -9.2678    0.0000 C   0  0
    4.3385  -12.4333    0.0000 C   0  0  2  0  0  0
    5.0523  -13.6816    0.0000 C   0  0
    5.0454  -12.0195    0.0000 C   0  0
    3.6178  -12.8471    0.0000 C   0  0  2  0  0  0
    4.3316  -14.0919    0.0000 C   0  0
    3.6143  -13.6747    0.0000 C   0  0  1  0  0  0
    2.9040  -12.4299    0.0000 C   0  0
    3.6109  -12.0161    0.0000 C   0  0
    2.9040  -14.0885    0.0000 C   0  0
    2.1867  -12.8471    0.0000 C   0  0
    2.1867  -13.6747    0.0000 C   0  0  2  0  0  0
    2.4833  -14.8057    0.0000 C   0  0
    3.3109  -14.7988    0.0000 C   0  0
    1.4695  -14.0885    0.0000 O   0  0
    7.1958  -13.2792    0.0000 O   0  0
    7.9167  -12.0458    0.0000 C   0  0
    7.9125  -12.8708    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  0
  8 13  1  1
 10 14  1  0
 10 15  1  6
 11 16  1  0
 12 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  1
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 29 32  1  1
  7 10  1  0
  8 12  1  0
 19 16  1  1
 24 23  1  1
 28 29  1  0
  3 33  1  6
  1  2  1  0
  1 34  1  1
  1  3  1  0
 34 35  1  0
M  END
> <Source_Id>
C08931

> <Synonyms>
Barringtogenol C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Barringtogenol C

> <Canonical_Smiles>
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O

> <MMDid>
5934

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210910582D

 57 63  0  0  0  0            999 V2000
   12.0153  -16.9155    0.0000 C   0  0  2  0  0  0
   11.2918  -16.5057    0.0000 O   0  0
   12.0185  -17.7466    0.0000 C   0  0  1  0  0  0
   10.5697  -16.9239    0.0000 C   0  0  1  0  0  0
   11.2993  -18.1631    0.0000 C   0  0  2  0  0  0
   12.7343  -18.1568    0.0000 O   0  0
   10.5776  -17.7562    0.0000 C   0  0  2  0  0  0
    9.8569  -16.5119    0.0000 C   0  0
   11.3025  -18.9940    0.0000 O   0  0
    9.8709  -18.1736    0.0000 O   0  0
    9.8536  -15.6809    0.0000 O   0  0
   14.8833  -15.2458    0.0000 C   0  0  2  0  0  0
   14.1651  -14.8348    0.0000 O   0  0
   14.8858  -16.0756    0.0000 C   0  0  1  0  0  0
   13.4445  -15.2548    0.0000 C   0  0  1  0  0  0
   14.1699  -16.4943    0.0000 C   0  0  2  0  0  0
   15.6040  -16.4867    0.0000 O   0  0
   13.4516  -16.0833    0.0000 C   0  0  2  0  0  0
   12.7262  -14.8436    0.0000 C   0  0
   14.1757  -17.3181    0.0000 O   0  0
   12.7328  -16.5003    0.0000 O   0  0
   12.7238  -14.0139    0.0000 O   0  0
   19.1916  -13.6064    0.0000 C   0  0  1  0  0  0
   19.9088  -13.1926    0.0000 C   0  0  1  0  0  0
   18.4778  -13.1857    0.0000 C   0  0  1  0  0  0
   19.1916  -14.4339    0.0000 C   0  0
   19.1847  -12.7753    0.0000 C   0  0
   19.9192  -12.3684    0.0000 C   0  0
   20.6157  -13.6167    0.0000 C   0  0
   19.8985  -14.0202    0.0000 C   0  0
   17.7606  -13.5995    0.0000 C   0  0  2  0  0  0
   18.4847  -12.3581    0.0000 C   0  0
   18.4709  -14.8443    0.0000 C   0  0
   20.6330  -11.9684    0.0000 C   0  0  1  0  0  0
   19.2088  -11.9512    0.0000 C   0  0
   21.3364  -13.2098    0.0000 C   0  0
   17.7537  -14.4270    0.0000 C   0  0  1  0  0  0
   17.0433  -13.1822    0.0000 C   0  0
   17.7502  -12.7684    0.0000 C   0  0
   21.3433  -12.3857    0.0000 C   0  0  1  0  0  0
   20.6502  -11.1443    0.0000 C   0  0
   17.0433  -14.8408    0.0000 C   0  0  1  0  0  0
   16.3226  -13.5995    0.0000 C   0  0  1  0  0  0
   22.0640  -11.9857    0.0000 C   0  0
   22.0571  -12.8029    0.0000 C   0  0
   21.3640  -10.7408    0.0000 C   0  0
   16.3226  -14.4270    0.0000 C   0  0  2  0  0  0
   17.2260  -15.6088    0.0000 C   0  0
   16.6851  -15.5291    0.0000 C   0  0
   15.6019  -13.1822    0.0000 O   0  0
   22.0778  -11.1615    0.0000 C   0  0
   22.7744  -12.3822    0.0000 O   0  0
   22.0537  -13.6305    0.0000 O   0  0
   21.7778  -10.0167    0.0000 C   0  0
   20.9468  -10.0167    0.0000 C   0  0
   15.6019  -14.8408    0.0000 O   0  0
   17.8500  -16.1500    0.0000 O   0  0
 13 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 15 19  1  1
 16 20  1  1
 18 21  1  6
 19 22  1  0
 16 18  1  0
  1 21  1  1
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
 12 13  1  0
 12 14  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 24 28  1  0
 24 29  1  0
 24 30  1  6
 25 31  1  0
 25 32  1  1
 26 33  1  0
 28 34  1  0
 28 35  2  0
 29 36  1  0
 31 37  1  0
 31 38  1  0
 31 39  1  1
 34 40  1  0
 34 41  1  6
 37 42  1  0
 38 43  1  0
 40 44  1  0
 40 45  1  1
 41 46  1  0
 42 47  1  0
 42 48  1  6
 42 49  1  1
 43 50  1  1
 44 51  1  0
 45 52  1  0
 45 53  2  0
 46 54  1  0
 46 55  1  0
 47 56  1  1
 32 35  1  0
 37 33  1  1
 36 40  1  0
 43 47  1  0
 46 51  1  0
 12 56  1  1
 48 57  1  0
M  END
> <Source_Id>
C08932

> <Synonyms>
Bayogenin 3-O-cellobioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bayogenin 3-O-cellobioside

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5935

> <Molecular_Formula>
C42H68O15

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
812.455825

$$$$

  SciTegic01210910582D

 80 88  0  0  0  0            999 V2000
   13.1087  -17.3832    0.0000 C   0  0  2  0  0  0
   12.3848  -17.7950    0.0000 O   0  0
   13.8230  -17.8035    0.0000 C   0  0  1  0  0  0
   12.3739  -18.6264    0.0000 C   0  0  1  0  0  0
   13.8181  -18.6385    0.0000 C   0  0  2  0  0  0
   14.5496  -17.4022    0.0000 O   0  0
   13.0961  -19.0510    0.0000 C   0  0  2  0  0  0
   11.6496  -19.0415    0.0000 C   0  0
   14.5370  -19.0620    0.0000 O   0  0
   13.0858  -19.8870    0.0000 O   0  0
   15.2583  -13.6208    0.0000 C   0  0  1  0  0  0
   15.2599  -14.4601    0.0000 C   0  0  1  0  0  0
   14.5345  -13.2099    0.0000 O   0  0
   14.5339  -14.8735    0.0000 C   0  0  2  0  0  0
   15.9802  -14.8791    0.0000 O   0  0
   13.8142  -13.6312    0.0000 C   0  0  1  0  0  0
   13.8148  -14.4572    0.0000 C   0  0  1  0  0  0
   14.5403  -15.7116    0.0000 O   0  0
   16.3968  -15.5914    0.0000 C   0  0  2  0  0  0
   13.0902  -13.2123    0.0000 C   0  0
   13.0961  -14.8799    0.0000 O   0  0
   15.9967  -16.3188    0.0000 O   0  0
   17.2287  -15.5731    0.0000 C   0  0  1  0  0  0
   13.0904  -12.3782    0.0000 O   0  0
   12.3690  -13.6284    0.0000 O   0  0
   12.3701  -15.2891    0.0000 C   0  0  2  0  0  0
   16.4257  -17.0277    0.0000 C   0  0  1  0  0  0
   17.6591  -16.2880    0.0000 C   0  0  2  0  0  0
   17.6261  -14.8411    0.0000 O   0  0
   11.6286  -14.9086    0.0000 O   0  0
   12.4060  -16.1243    0.0000 C   0  0  1  0  0  0
   17.2627  -17.0112    0.0000 C   0  0  1  0  0  0
   16.0253  -17.7559    0.0000 C   0  0
   18.4943  -16.2687    0.0000 O   0  0
   10.9269  -15.3528    0.0000 C   0  0  1  0  0  0
   11.6979  -16.5769    0.0000 C   0  0  2  0  0  0
   13.1152  -16.5507    0.0000 O   0  0
   17.6914  -17.7230    0.0000 O   0  0
   15.1979  -17.7667    0.0000 O   0  0
   10.9661  -16.1827    0.0000 C   0  0  1  0  0  0
   10.1947  -14.9705    0.0000 C   0  0
   11.7346  -17.4040    0.0000 O   0  0
   10.2656  -16.6358    0.0000 O   0  0
   10.1507  -14.1353    0.0000 O   0  0
   21.0321  -10.3204    0.0000 C   0  0  1  0  0  0
   20.3111  -10.7322    0.0000 C   0  0
   21.7504  -10.7495    0.0000 C   0  0  1  0  0  0
   21.0467   -9.4911    0.0000 C   0  0
   20.3111   -9.9099    0.0000 O   0  0
   20.3042  -11.5616    0.0000 C   0  0  2  0  0  0
   19.5964  -10.3066    0.0000 C   0  0
   21.7401  -11.5754    0.0000 C   0  0
   22.4603  -10.3453    0.0000 C   0  0
   21.7677   -9.0944    0.0000 C   0  0
   19.8889   -9.1847    0.0000 C   0  0
   19.5826  -11.9652    0.0000 C   0  0  1  0  0  0
   21.0149  -11.9755    0.0000 C   0  0
   20.2939  -12.3875    0.0000 C   0  0
   18.8754  -10.7143    0.0000 C   0  0
   22.4466  -12.0004    0.0000 O   0  0
   22.4749   -9.5159    0.0000 C   0  0
   22.1789   -8.3726    0.0000 C   0  0
   21.5441   -8.2926    0.0000 C   0  0
   20.3077   -8.4740    0.0000 C   0  0
   19.0596   -9.1847    0.0000 O   0  0
   18.8685  -11.5513    0.0000 C   0  0  2  0  0  0
   19.5826  -12.7945    0.0000 C   0  0
   19.5723  -11.1324    0.0000 C   0  0
   18.1433  -11.9583    0.0000 C   0  0  2  0  0  0
   18.8616  -13.2167    0.0000 C   0  0
   18.1399  -12.7911    0.0000 C   0  0  1  0  0  0
   17.4224  -11.5436    0.0000 C   0  0
   18.1364  -11.1255    0.0000 C   0  0
   17.4224  -13.2133    0.0000 C   0  0
   16.7007  -11.9583    0.0000 C   0  0
   16.7007  -12.7911    0.0000 C   0  0  2  0  0  0
   17.1050  -13.9441    0.0000 C   0  0
   15.9832  -13.2133    0.0000 O   0  0
   17.7750  -13.9417    0.0000 C   0  0
   10.9330  -18.6212    0.0000 O   0  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
 35 40  1  0
 35 41  1  1
 36 42  1  1
 40 43  1  1
 41 44  1  0
 16 17  1  0
 28 32  1  0
 36 40  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  1
 19 15  1  1
 16 20  1  1
 17 21  1  6
 19 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  2  0
 26 21  1  1
 22 27  1  0
 23 28  1  0
 23 29  1  6
 26 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  1  1
 28 34  1  1
 30 35  1  0
 31 36  1  0
 31 37  1  6
 45 46  1  0
 45 47  1  0
 45 48  1  0
 45 49  1  1
 46 50  1  0
 46 51  2  0
 47 52  1  0
 47 53  1  6
 48 54  1  0
 49 55  1  0
 50 56  1  0
 50 57  1  0
 50 58  1  6
 51 59  1  0
 52 60  2  0
 53 61  1  0
 54 62  1  0
 54 63  1  0
 55 64  1  0
 55 65  2  0
 56 66  1  0
 56 67  1  0
 56 68  1  1
 66 69  1  0
 67 70  1  0
 69 71  1  0
 69 72  1  0
 69 73  1  1
 71 74  1  0
 72 75  1  0
 74 76  1  0
 74 77  1  0
 76 78  1  1
 52 57  1  0
 54 61  1  0
 66 59  1  1
 71 70  1  1
 75 76  1  0
 11 78  1  1
 32 38  1  1
 33 39  1  0
 74 79  1  0
  1 37  1  1
  3  5  1  0
  8 80  1  0
M  END
> <Source_Id>
C08933

> <Synonyms>
Camellidin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Camellidin I

> <Canonical_Smiles>
CC(=O)O[C@@]12CC(C)(C)CC[C@@H]1C(=O)C[C@]3(C)C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H
]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C

> <MMDid>
5936

> <Molecular_Formula>
C55H86O25

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1146.545825

$$$$

  SciTegic01210910582D

 77 85  0  0  0  0            999 V2000
   14.5125  -14.3168    0.0000 C   0  0  1  0  0  0
   14.5265  -15.1543    0.0000 C   0  0  1  0  0  0
   13.7903  -13.9123    0.0000 O   0  0
   13.8096  -15.5737    0.0000 C   0  0  1  0  0  0
   15.2502  -15.5553    0.0000 O   0  0
   13.0809  -14.3407    0.0000 C   0  0  1  0  0  0
   13.8257  -16.4076    0.0000 O   0  0
   13.0844  -15.1675    0.0000 C   0  0  1  0  0  0
   15.6603  -16.2744    0.0000 C   0  0  2  0  0  0
   12.3520  -13.9325    0.0000 C   0  0
   13.1003  -16.8349    0.0000 C   0  0  1  0  0  0
   12.3753  -15.5953    0.0000 O   0  0
   15.2501  -16.9968    0.0000 O   0  0
   16.4992  -16.2731    0.0000 C   0  0  1  0  0  0
   12.3342  -13.1016    0.0000 O   0  0
   11.6400  -14.3586    0.0000 O   0  0
   13.1152  -17.6641    0.0000 C   0  0  2  0  0  0
   12.3798  -16.4275    0.0000 O   0  0
   15.6686  -17.7149    0.0000 C   0  0  1  0  0  0
   16.9129  -16.9900    0.0000 C   0  0  2  0  0  0
   16.9046  -15.5495    0.0000 O   0  0
   13.8404  -18.0703    0.0000 O   0  0
   12.4048  -18.0873    0.0000 C   0  0  2  0  0  0
   11.6695  -16.8506    0.0000 C   0  0  1  0  0  0
   16.4954  -17.7079    0.0000 C   0  0  1  0  0  0
   15.2528  -18.4276    0.0000 C   0  0
   17.7338  -16.9865    0.0000 O   0  0
   13.8522  -18.9811    0.0000 C   0  0  2  0  0  0
   11.6827  -17.6828    0.0000 C   0  0  2  0  0  0
   12.4161  -18.9144    0.0000 O   0  0
   10.9473  -16.4461    0.0000 C   0  0
   16.9141  -18.4267    0.0000 O   0  0
   13.1280  -19.3923    0.0000 O   0  0
   14.5630  -19.3989    0.0000 C   0  0  1  0  0  0
   10.9649  -18.1105    0.0000 O   0  0
   10.9294  -15.6152    0.0000 O   0  0
   13.1268  -20.2205    0.0000 C   0  0  1  0  0  0
   14.5598  -20.2306    0.0000 C   0  0  2  0  0  0
   15.2920  -18.9863    0.0000 O   0  0
   13.8354  -20.6419    0.0000 C   0  0  2  0  0  0
   12.4042  -20.6288    0.0000 C   0  0
   15.2769  -20.6441    0.0000 O   0  0
   13.8379  -21.4720    0.0000 O   0  0
   19.5391  -12.2588    0.0000 C   0  0  1  0  0  0
   18.8169  -12.6690    0.0000 C   0  0  1  0  0  0
   19.5460  -11.4346    0.0000 C   0  0
   20.2501  -12.6724    0.0000 C   0  0
   19.5315  -13.0901    0.0000 C   0  0
   18.1059  -12.2554    0.0000 C   0  0  1  0  0  0
   18.8169  -13.4967    0.0000 C   0  0
   18.8100  -11.8343    0.0000 C   0  0
   20.2639  -11.0273    0.0000 C   0  0  1  0  0  0
   18.8349  -11.0100    0.0000 C   0  0
   20.9681  -12.2761    0.0000 C   0  0
   17.3810  -12.6621    0.0000 C   0  0  2  0  0  0
   18.1094  -11.4235    0.0000 C   0  0
   18.0956  -13.9143    0.0000 C   0  0
   20.9750  -11.4484    0.0000 C   0  0  1  0  0  0
   20.2819  -10.2030    0.0000 C   0  0
   19.5460  -10.6103    0.0000 O   0  0
   21.6792  -12.6972    0.0000 O   0  0
   17.3776  -13.4898    0.0000 C   0  0  1  0  0  0
   16.6665  -12.2478    0.0000 C   0  0
   17.3699  -11.8308    0.0000 C   0  0
   21.6895  -11.0452    0.0000 C   0  0
   20.9999   -9.7998    0.0000 C   0  0
   16.6665  -13.9109    0.0000 C   0  0
   15.9444  -12.6621    0.0000 C   0  0
   21.7040  -10.2209    0.0000 C   0  0
   21.4030   -9.0784    0.0000 C   0  0
   20.5753   -9.0784    0.0000 C   0  0
   15.9444  -13.4898    0.0000 C   0  0  2  0  0  0
   16.3252  -14.6220    0.0000 C   0  0
   15.2299  -13.9109    0.0000 O   0  0
   16.9375  -14.6500    0.0000 C   0  0
   11.6936  -20.2097    0.0000 O   0  0
   14.4279  -18.4240    0.0000 O   0  0
 29 35  1  1
 31 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 37 40  1  0
 37 41  1  1
 38 42  1  1
 40 43  1  6
  6  8  1  0
 20 25  1  0
 24 29  1  0
 38 40  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  1
  4  8  1  0
  9  5  1  1
  6 10  1  1
 11  7  1  1
  8 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  1  0
 13 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  6
 17 23  1  0
 18 24  1  0
 19 25  1  0
 19 26  1  1
 20 27  1  1
 28 22  1  1
 23 29  1  0
 23 30  1  1
 24 31  1  1
 25 32  1  1
 44 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  6
 45 49  1  0
 45 50  1  0
 45 51  1  1
 46 52  1  0
 46 53  2  0
 47 54  1  0
 49 55  1  0
 49 56  1  1
 50 57  1  0
 52 58  1  0
 52 59  1  0
 52 60  1  1
 54 61  2  0
 55 62  1  0
 55 63  1  0
 55 64  1  1
 58 65  1  6
 59 66  1  0
 62 67  1  0
 63 68  1  0
 65 69  1  0
 66 70  1  0
 66 71  1  0
 67 72  1  0
 67 73  1  0
 72 74  1  1
 53 56  1  0
 54 58  1  0
 62 57  1  1
 66 69  1  0
 68 72  1  0
  1 74  1  1
 28 33  1  0
 28 34  1  0
 67 75  1  0
 41 76  1  0
 26 77  1  0
M  END
> <Source_Id>
C08934

> <Synonyms>
Camellidin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Camellidin II

> <Canonical_Smiles>
CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@@H]9O[C@H](CO)[C@H
](O)[C@H](O)[C@H]9O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@]2(O)C1

> <MMDid>
5937

> <Molecular_Formula>
C53H84O24

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1104.53526

$$$$

  SciTegic01210910582D

 48 56  0  0  0  0            999 V2000
    1.5250  -14.6708    0.0000 C   0  0  1  0  0  0
    1.5306  -15.4882    0.0000 C   0  0  1  0  0  0
    0.8136  -14.2684    0.0000 O   0  0
    0.8279  -15.9049    0.0000 C   0  0  2  0  0  0
    2.2419  -15.8907    0.0000 O   0  0
    0.1093  -14.6881    0.0000 C   0  0
    0.1166  -15.5024    0.0000 C   0  0  1  0  0  0
    0.8352  -16.7192    0.0000 O   0  0
   -0.5844  -15.9160    0.0000 O   0  0
    5.0764  -12.6339    0.0000 C   0  0  2  0  0  0
    4.3661  -13.0408    0.0000 C   0  0  2  0  0  0
    5.7764  -13.0477    0.0000 C   0  0
    4.3592  -12.2236    0.0000 C   0  0
    5.0799  -11.8201    0.0000 C   0  0
    4.3626  -13.8581    0.0000 C   0  0  1  0  0  0
    3.6592  -12.6305    0.0000 C   0  0
    6.4833  -12.6443    0.0000 C   0  0  1  0  0  0
    5.7764  -13.8650    0.0000 C   0  0
    5.7902  -11.4201    0.0000 C   0  0  2  0  0  0
    5.0661  -14.2684    0.0000 C   0  0
    3.6592  -14.2650    0.0000 C   0  0
    2.9523  -13.0408    0.0000 C   0  0
    6.4936  -11.8339    0.0000 C   0  0  2  0  0  0
    7.8867  -12.6615    0.0000 C   0  0
    6.4764  -13.4581    0.0000 C   0  0
    5.7833  -10.5995    0.0000 O   0  0
    2.9523  -13.8581    0.0000 C   0  0  2  0  0  0
    3.8695  -15.0546    0.0000 C   0  0
    3.2419  -14.9684    0.0000 C   0  0
    7.2005  -11.4339    0.0000 C   0  0  2  0  0  0
    6.4902  -11.0167    0.0000 C   0  0
    7.8971  -11.8512    0.0000 C   0  0  1  0  0  0
    5.0799  -10.1891    0.0000 C   0  0
    2.2454  -14.2650    0.0000 O   0  0
    7.2109  -10.6236    0.0000 C   0  0  1  0  0  0
    8.6040  -11.4546    0.0000 O   0  0
    4.3764  -10.5995    0.0000 C   0  0
    5.0799   -9.3753    0.0000 O   0  0
    7.9212  -10.2270    0.0000 C   0  0
    6.5109  -10.2064    0.0000 C   0  0
    8.6109  -10.6443    0.0000 C   0  0  3  0  0  0
    8.7833   -9.8512    0.0000 C   0  0
    9.3178  -11.0512    0.0000 O   0  0
    9.5902   -9.7684    0.0000 C   0  0  3  0  0  0
    9.1109   -9.1133    0.0000 O   0  0
    9.9178  -10.5064    0.0000 C   0  0
   10.3936   -9.6305    0.0000 C   0  0
   10.7178  -10.6788    0.0000 O   0  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  7  9  1  6
  6  7  1  0
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  1
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 14 19  1  0
 15 20  1  1
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  0
 17 25  1  6
 19 26  1  1
 21 27  1  0
 21 28  1  0
 21 29  1  0
 30 23  1  1
 23 31  1  1
 32 24  1  1
 26 33  1  0
 27 34  1  1
 30 35  1  0
 32 36  1  0
 33 37  1  0
 33 38  2  0
 35 39  1  0
 35 40  1  6
 36 41  1  0
 41 42  1  0
 41 43  1  4
 42 44  1  0
 42 45  1  0
 43 46  1  0
 44 47  1  4
 46 48  1  0
 11 13  1  1
 18 20  1  0
 19 23  1  0
 22 27  1  0
 30 32  1  0
 39 41  1  0
 44 45  1  0
 44 46  1  0
  2  4  1  0
  1 34  1  1
M  END
> <Source_Id>
C08935

> <Synonyms>
Cimicifugoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cimicifugoside

> <Canonical_Smiles>
C[C@@H]1CC2(O[C@H]3C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]57C[C@@H](OC(=O)C)[C@]4(C)[C@@H]13)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)OC(O)C9(C)OC29

> <MMDid>
5938

> <Molecular_Formula>
C37H54O11

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.366615

$$$$

  SciTegic01210910582D

 66 74  0  0  0  0            999 V2000
   13.4792  -17.6167    0.0000 C   0  0  1  0  0  0
   14.1905  -17.1995    0.0000 C   0  0  1  0  0  0
   13.4749  -18.4463    0.0000 O   0  0
   14.9101  -17.6045    0.0000 C   0  0  2  0  0  0
   14.1834  -16.3724    0.0000 O   0  0
   14.2067  -18.8571    0.0000 C   0  0
   14.9180  -18.4399    0.0000 C   0  0  1  0  0  0
   15.6245  -17.1855    0.0000 O   0  0
   15.6394  -18.8479    0.0000 O   0  0
   13.4333  -13.4667    0.0000 C   0  0  1  0  0  0
   13.4432  -14.2955    0.0000 C   0  0  1  0  0  0
   12.7102  -13.0629    0.0000 O   0  0
   12.7348  -14.7190    0.0000 C   0  0  1  0  0  0
   14.1662  -14.6993    0.0000 O   0  0
   12.0019  -13.4864    0.0000 C   0  0
   12.7464  -15.5535    0.0000 O   0  0
   12.0098  -14.3188    0.0000 C   0  0  2  0  0  0
   12.0350  -15.9753    0.0000 C   0  0  1  0  0  0
   11.2983  -14.7407    0.0000 O   0  0
   12.0466  -16.8011    0.0000 C   0  0  2  0  0  0
   11.3083  -15.5695    0.0000 O   0  0
   12.7697  -17.2049    0.0000 O   0  0
   11.3345  -17.2313    0.0000 C   0  0  2  0  0  0
   10.5949  -15.9950    0.0000 C   0  0  1  0  0  0
   10.6115  -16.8274    0.0000 C   0  0  1  0  0  0
   11.3528  -18.0608    0.0000 O   0  0
    9.8815  -15.5965    0.0000 C   0  0
    9.9001  -17.2493    0.0000 O   0  0
    9.8602  -14.7654    0.0000 O   0  0
   18.4536  -11.4164    0.0000 C   0  0  2  0  0  0
   18.4605  -10.5993    0.0000 C   0  0  1  0  0  0
   17.7401  -11.8253    0.0000 C   0  0  1  0  0  0
   19.3594  -11.2757    0.0000 C   0  0
   19.1637  -11.8364    0.0000 C   0  0
   19.1775  -10.1904    0.0000 C   0  0  2  0  0  0
   17.7504  -10.1724    0.0000 C   0  0
   17.0266  -11.4095    0.0000 C   0  0  2  0  0  0
   17.7401  -12.6534    0.0000 C   0  0
   17.7290  -10.9937    0.0000 C   0  0
   19.9345  -10.6062    0.0000 C   0  0  2  0  0  0
   19.8806  -11.4309    0.0000 O   0  0
   19.1919   -9.3657    0.0000 C   0  0  1  0  0  0
   17.0335  -10.5814    0.0000 C   0  0
   16.3055  -11.8184    0.0000 C   0  0  2  0  0  0
   17.0155  -13.0624    0.0000 C   0  0
   20.6086  -10.2084    0.0000 O   0  0
   19.9130   -8.9679    0.0000 C   0  0
   18.4716   -8.9533    0.0000 C   0  0
   19.1850   -8.5375    0.0000 O   0  0
   16.3020  -12.6466    0.0000 C   0  0  1  0  0  0
   15.5885  -11.4060    0.0000 C   0  0
   16.2986  -10.9903    0.0000 C   0  0
   20.6190   -9.3871    0.0000 C   0  0  2  0  0  0
   15.5885  -13.0624    0.0000 C   0  0
   14.8716  -11.8184    0.0000 C   0  0
   21.3324   -8.9782    0.0000 C   0  0
   14.8716  -12.6466    0.0000 C   0  0  2  0  0  0
   15.1651  -13.7759    0.0000 C   0  0
   15.9974  -13.7759    0.0000 C   0  0
   22.0501   -9.4051    0.0000 C   0  0
   14.1504  -13.0624    0.0000 O   0  0
   22.7671   -9.0038    0.0000 C   0  0
   22.0357  -10.2332    0.0000 C   0  0
   14.1583  -15.5209    0.0000 C   0  0
   13.4399  -15.9265    0.0000 O   0  0
   14.8688  -15.9402    0.0000 C   0  0
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 13 16  1  1
 13 17  1  0
 18 16  1  1
 17 19  1  1
 18 20  1  0
 18 21  1  0
 20 22  1  6
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  1  1
 24 27  1  1
 25 28  1  6
 27 29  1  0
 15 17  1  0
 24 25  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
 30 31  1  0
 30 32  1  0
 30 33  1  1
 30 34  1  0
 35 31  1  1
 31 36  1  6
 32 37  1  0
 32 38  1  0
 32 39  1  1
 40 33  1  1
 34 41  1  0
 35 42  1  0
 36 43  1  0
 37 44  1  0
 38 45  1  0
 40 46  1  0
 42 47  1  0
 42 48  1  6
 42 49  1  1
 44 50  1  0
 44 51  1  0
 44 52  1  1
 46 53  1  0
 50 54  1  0
 51 55  1  0
 53 56  1  6
 54 57  1  0
 54 58  1  0
 54 59  1  0
 56 60  2  0
 57 61  1  1
 60 62  1  0
 60 63  1  0
 35 40  1  0
 37 43  1  1
 40 41  1  0
 50 45  1  1
 47 53  1  0
 55 57  1  0
 10 61  1  1
  7  9  1  6
 14 64  1  0
  6  7  1  0
 64 65  2  0
 10 11  1  0
 64 66  1  0
  1 22  1  1
M  END
> <Source_Id>
C08936

> <Synonyms>
Colubrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Colubrin

> <Canonical_Smiles>
CC(=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]6OC(=O)C)C(C)(C)[C@@H]5CC[C@@]4(C)
[C@@]39CO[C@@]2(C9)O1)C

> <MMDid>
5939

> <Molecular_Formula>
C48H76O18

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.50317

$$$$

  SciTegic01210910582D

 69 77  0  0  0  0            999 V2000
   12.0000  -18.8833    0.0000 C   0  0  1  0  0  0
   12.7279  -19.2978    0.0000 C   0  0  1  0  0  0
   11.2825  -19.3020    0.0000 O   0  0
   12.7357  -20.1239    0.0000 C   0  0  2  0  0  0
   13.4374  -18.8725    0.0000 O   0  0
   11.2911  -20.1365    0.0000 C   0  0
   12.0203  -20.5503    0.0000 C   0  0  1  0  0  0
   13.4554  -20.5434    0.0000 O   0  0
   12.0224  -21.3886    0.0000 O   0  0
   14.1458  -13.4500    0.0000 C   0  0  1  0  0  0
   14.1510  -14.2869    0.0000 C   0  0  1  0  0  0
   13.4281  -13.0468    0.0000 O   0  0
   13.4417  -14.7155    0.0000 C   0  0  1  0  0  0
   14.8703  -14.7000    0.0000 O   0  0
   12.7124  -13.4587    0.0000 C   0  0
   13.4423  -15.5450    0.0000 O   0  0
   12.7158  -14.2987    0.0000 C   0  0  2  0  0  0
   12.7239  -15.9625    0.0000 C   0  0  1  0  0  0
   11.9892  -14.7196    0.0000 O   0  0
   12.7281  -16.7943    0.0000 C   0  0  1  0  0  0
   12.0017  -15.5520    0.0000 O   0  0
   12.0045  -17.2169    0.0000 C   0  0  2  0  0  0
   13.4438  -17.2052    0.0000 O   0  0
   11.2684  -15.9649    0.0000 C   0  0  1  0  0  0
   11.2801  -16.8057    0.0000 C   0  0  1  0  0  0
   12.0049  -18.0550    0.0000 O   0  0
   10.5478  -15.5513    0.0000 C   0  0
   10.5638  -17.2238    0.0000 O   0  0
   10.5418  -14.7227    0.0000 O   0  0
    9.8301  -16.7984    0.0000 C   0  0
    9.8421  -15.9761    0.0000 C   0  0
    9.1167  -17.2269    0.0000 O   0  0
   19.1905  -11.3897    0.0000 C   0  0  2  0  0  0
   19.2016  -10.5583    0.0000 C   0  0  1  0  0  0
   18.4794  -11.8070    0.0000 C   0  0  1  0  0  0
   20.0642  -11.2820    0.0000 C   0  0
   19.9058  -11.8181    0.0000 C   0  0
   19.9314  -10.1624    0.0000 C   0  0  2  0  0  0
   18.4940  -10.1368    0.0000 C   0  0
   17.7566  -11.3862    0.0000 C   0  0  2  0  0  0
   18.4794  -12.6426    0.0000 C   0  0
   18.4650  -10.9647    0.0000 C   0  0
   20.6431  -10.5838    0.0000 C   0  0  2  0  0  0
   20.6286  -11.4117    0.0000 O   0  0
   19.9348   -9.3310    0.0000 C   0  0  1  0  0  0
   17.7642  -10.5549    0.0000 C   0  0
   17.0379  -11.8001    0.0000 C   0  0  2  0  0  0
   17.7497  -13.0488    0.0000 C   0  0
   21.3583  -10.1845    0.0000 O   0  0
   20.6610   -8.9281    0.0000 C   0  0
   19.2203   -8.9137    0.0000 C   0  0
   19.9314   -8.4997    0.0000 O   0  0
   17.0345  -12.6239    0.0000 C   0  0  1  0  0  0
   16.3151  -11.3828    0.0000 C   0  0
   17.0269  -10.9647    0.0000 C   0  0
   21.3728   -9.3490    0.0000 C   0  0  2  0  0  0
   16.3151  -13.0454    0.0000 C   0  0
   15.5929  -11.8001    0.0000 C   0  0
   22.0991   -8.9427    0.0000 C   0  0
   15.5929  -12.6239    0.0000 C   0  0  2  0  0  0
   16.7290  -13.7565    0.0000 C   0  0
   15.7235  -13.6259    0.0000 C   0  0
   22.8032   -9.3635    0.0000 C   0  0
   14.8701  -13.0454    0.0000 O   0  0
   23.5296   -8.9682    0.0000 C   0  0
   22.8032  -10.1948    0.0000 C   0  0
   14.8625  -15.5250    0.0000 C   0  0
   14.1400  -15.9307    0.0000 O   0  0
   15.5772  -15.9442    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 13 16  1  1
 13 17  1  0
 18 16  1  1
 17 19  1  1
 18 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  1
 25 28  1  6
 27 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15 17  1  0
 24 25  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
 33 34  1  0
 33 35  1  0
 33 36  1  1
 33 37  1  0
 38 34  1  1
 34 39  1  6
 35 40  1  0
 35 41  1  0
 35 42  1  1
 43 36  1  1
 37 44  1  0
 38 45  1  0
 39 46  1  0
 40 47  1  0
 41 48  1  0
 43 49  1  0
 45 50  1  0
 45 51  1  6
 45 52  1  1
 47 53  1  0
 47 54  1  0
 47 55  1  1
 49 56  1  0
 53 57  1  0
 54 58  1  0
 56 59  1  6
 57 60  1  0
 57 61  1  0
 57 62  1  0
 59 63  2  0
 60 64  1  1
 63 65  1  0
 63 66  1  0
 38 43  1  0
 40 46  1  1
 43 44  1  0
 53 48  1  1
 50 56  1  0
 58 60  1  0
 10 64  1  1
  1 26  1  1
  7  9  1  6
 14 67  1  0
  6  7  1  0
 67 68  2  0
 67 69  1  0
M  END
> <Source_Id>
C08937

> <Synonyms>
Colubrinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Colubrinoside

> <Canonical_Smiles>
CC(=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](OC(=O)C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6OC(=O)C)C(C)(C)[C@@H]5CC[C@
@]4(C)[C@@]39CO[C@@]2(C9)O1)C

> <MMDid>
5940

> <Molecular_Formula>
C50H78O19

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.513735

$$$$

  SciTegic01210910582D

 85 95  0  0  0  0            999 V2000
   10.9750  -15.7416    0.0000 C   0  0  2  0  0  0
   10.2627  -15.3199    0.0000 O   0  0
   10.9658  -16.5725    0.0000 C   0  0  1  0  0  0
    9.5478  -15.7255    0.0000 C   0  0  1  0  0  0
   10.2443  -16.9728    0.0000 C   0  0  2  0  0  0
   11.6716  -16.9889    0.0000 O   0  0
    9.5357  -16.5492    0.0000 C   0  0  2  0  0  0
    8.8372  -15.2982    0.0000 C   0  0
   10.2340  -17.7925    0.0000 O   0  0
    8.8179  -16.9484    0.0000 O   0  0
    8.8447  -14.4730    0.0000 O   0  0
   13.1422  -16.9307    0.0000 C   0  0  1  0  0  0
   13.8476  -17.3536    0.0000 C   0  0  1  0  0  0
   12.4199  -17.3365    0.0000 O   0  0
   13.8391  -18.1775    0.0000 C   0  0  2  0  0  0
   14.5680  -16.9441    0.0000 O   0  0
   12.4139  -18.1639    0.0000 C   0  0
   13.1187  -18.5871    0.0000 C   0  0  1  0  0  0
   14.5521  -18.5925    0.0000 O   0  0
   13.1143  -19.4098    0.0000 O   0  0
   16.6735  -13.9744    0.0000 C   0  0  1  0  0  0
   16.6816  -14.7982    0.0000 C   0  0  1  0  0  0
   15.9481  -13.5662    0.0000 O   0  0
   15.9672  -15.2242    0.0000 C   0  0  2  0  0  0
   17.4033  -15.2044    0.0000 O   0  0
   15.2358  -13.9886    0.0000 C   0  0
   15.2485  -14.8197    0.0000 C   0  0  2  0  0  0
   15.9783  -16.0497    0.0000 O   0  0
   17.4114  -16.0281    0.0000 C   0  0  2  0  0  0
   14.5379  -15.2391    0.0000 O   0  0
   16.6975  -16.4464    0.0000 O   0  0
   18.1267  -16.4387    0.0000 C   0  0  1  0  0  0
   13.8158  -14.8406    0.0000 C   0  0  1  0  0  0
   16.6979  -17.2698    0.0000 C   0  0  1  0  0  0
   18.1282  -17.2674    0.0000 C   0  0  2  0  0  0
   18.8417  -16.0257    0.0000 O   0  0
   13.1160  -15.2827    0.0000 C   0  0  1  0  0  0
   13.7839  -14.0152    0.0000 O   0  0
   17.4132  -17.6803    0.0000 C   0  0  2  0  0  0
   15.9824  -17.6824    0.0000 C   0  0
   18.8434  -17.6778    0.0000 O   0  0
   12.3866  -14.8969    0.0000 C   0  0  1  0  0  0
   13.1495  -16.1052    0.0000 O   0  0
   13.0482  -13.6337    0.0000 C   0  0  1  0  0  0
   17.4062  -18.5083    0.0000 O   0  0
   11.6943  -15.3345    0.0000 O   0  0
   12.3554  -14.0718    0.0000 C   0  0  1  0  0  0
   13.0187  -12.8056    0.0000 C   0  0
   11.6264  -13.6854    0.0000 O   0  0
   13.7148  -12.3614    0.0000 O   0  0
   21.6830  -11.1143    0.0000 C   0  0  1  0  0  0
   22.3993  -10.7140    0.0000 C   0  0  1  0  0  0
   21.6692  -11.9356    0.0000 C   0  0  2  0  0  0
   21.8976  -10.3103    0.0000 O   0  0
   20.9741  -10.7002    0.0000 C   0  0
   23.1046  -11.1316    0.0000 C   0  0  1  0  0  0
   22.4097   -9.8928    0.0000 C   0  0
   20.9603  -12.3462    0.0000 C   0  0  1  0  0  0
   22.3779  -12.3531    0.0000 C   0  0
   21.6657  -12.7603    0.0000 C   0  0
   22.8838  -10.3317    0.0000 C   0  0
   20.2585  -11.1074    0.0000 C   0  0
   23.0943  -11.9528    0.0000 C   0  0  1  0  0  0
   23.8203  -10.7355    0.0000 C   0  0
   23.1330   -9.4967    0.0000 C   0  0  1  0  0  0
   20.2482  -11.9246    0.0000 C   0  0  2  0  0  0
   20.9603  -13.1709    0.0000 C   0  0
   20.9534  -11.5216    0.0000 C   0  0
   23.8030  -12.3738    0.0000 O   0  0
   23.8314   -9.9142    0.0000 C   0  0
   22.7043   -8.7734    0.0000 C   0  0
   23.5325   -8.7734    0.0000 C   0  0
   19.5318  -12.3351    0.0000 C   0  0  2  0  0  0
   20.2447  -13.5816    0.0000 C   0  0
   19.5283  -13.1675    0.0000 C   0  0  1  0  0  0
   18.8196  -11.9211    0.0000 C   0  0
   19.5283  -11.5181    0.0000 C   0  0
   18.8196  -13.5705    0.0000 C   0  0
   18.1073  -12.3351    0.0000 C   0  0
   18.1073  -13.1675    0.0000 C   0  0  2  0  0  0
   18.4020  -14.2869    0.0000 C   0  0
   19.0266  -14.3711    0.0000 C   0  0
   17.3909  -13.5705    0.0000 O   0  0
   23.3125   -7.9708    0.0000 O   0  0
   15.2681  -17.2696    0.0000 O   0  0
 33 38  1  0
 34 39  1  0
 34 40  1  1
 35 41  1  1
 37 42  1  0
 37 43  1  6
 38 44  1  0
 39 45  1  6
 42 46  1  1
 42 47  1  0
 44 48  1  1
 47 49  1  6
 48 50  1  0
 26 27  1  0
 35 39  1  0
 44 47  1  0
  4  8  1  1
  5  9  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  1
 18 20  1  6
 17 18  1  0
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  1
 29 25  1  1
 27 30  1  1
 29 31  1  0
 29 32  1  0
 33 30  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  6
 51 52  1  0
 51 53  1  0
 51 54  1  1
 51 55  1  0
 52 56  1  0
 52 57  1  6
 53 58  1  0
 53 59  1  0
 53 60  1  6
 54 61  1  0
 55 62  1  0
 56 63  1  0
 56 64  1  0
 57 65  1  0
 58 66  1  0
 58 67  1  0
 58 68  1  1
 63 69  1  6
 64 70  1  0
 65 71  1  6
 65 72  1  1
 66 73  1  0
 67 74  1  0
 73 75  1  0
 73 76  1  0
 73 77  1  1
 75 78  1  0
 76 79  1  0
 78 80  1  0
 78 81  1  0
 78 82  1  0
 80 83  1  1
 56 61  1  1
 59 63  1  0
 66 62  1  1
 65 70  1  0
 75 74  1  1
 79 80  1  0
 21 83  1  1
 12 43  1  1
  1 46  1  1
 33 37  1  0
 72 84  2  0
 40 85  1  0
M  END
> <Source_Id>
C08938

> <Synonyms>
Cyclamin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclamin

> <Canonical_Smiles>
C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H
]7O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O

> <MMDid>
5941

> <Molecular_Formula>
C58H94O27

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1222.598255

$$$$

  SciTegic01210910582D

 65 72  0  0  0  0            999 V2000
    0.8208  -12.8750    0.0000 C   0  0  1  0  0  0
    0.8165  -13.6893    0.0000 C   0  0  1  0  0  0
    0.1160  -12.4680    0.0000 O   0  0
    0.1143  -14.0983    0.0000 C   0  0  2  0  0  0
    1.5244  -14.1021    0.0000 O   0  0
   -0.5978  -12.8725    0.0000 C   0  0
   -0.5912  -13.6885    0.0000 C   0  0  2  0  0  0
    0.1109  -14.9111    0.0000 O   0  0
   -1.3039  -14.0951    0.0000 O   0  0
    4.3676  -10.8426    0.0000 C   0  0  2  0  0  0
    3.6564  -11.2516    0.0000 C   0  0  2  0  0  0
    5.0684  -11.2585    0.0000 C   0  0  2  0  0  0
    3.6529  -10.4328    0.0000 C   0  0
    4.3745  -10.0272    0.0000 C   0  0
    3.6529  -12.0669    0.0000 C   0  0  2  0  0  0
    2.9520  -10.8391    0.0000 C   0  0
    5.7727  -10.8529    0.0000 C   0  0  1  0  0  0
    5.0684  -12.0704    0.0000 C   0  0
    5.0788   -9.6242    0.0000 C   0  0
    2.9520  -12.4733    0.0000 C   0  0  2  0  0  0
    4.3607  -12.4767    0.0000 C   0  0
    2.2366  -11.2516    0.0000 C   0  0
    5.7796  -10.0409    0.0000 C   0  0  2  0  0  0
    7.1814  -10.8701    0.0000 C   0  0
    5.7658  -11.6648    0.0000 C   0  0
    2.2366  -12.0669    0.0000 C   0  0  2  0  0  0
    3.3508  -13.1776    0.0000 C   0  0
    2.5319  -13.1776    0.0000 C   0  0
    6.4908   -9.6415    0.0000 C   0  0
    5.7762   -9.2221    0.0000 C   0  0
    7.1917  -10.0547    0.0000 C   0  0  1  0  0  0
    1.5365  -12.4733    0.0000 O   0  0
    2.9314  -13.8888    0.0000 O   0  0
    6.4839   -8.8262    0.0000 C   0  0  1  0  0  0
    7.9001  -10.4638    0.0000 O   0  0
    7.1917   -8.4137    0.0000 C   0  0
    5.7762   -8.4171    0.0000 C   0  0
    8.6038  -10.8736    0.0000 C   0  0  2  0  0  0
    7.9001   -8.8227    0.0000 C   0  0
    8.5969  -11.6889    0.0000 O   0  0
    9.3081  -10.4672    0.0000 C   0  0  1  0  0  0
    8.6038   -8.4137    0.0000 C   0  0  1  0  0  0
    9.3046  -12.0980    0.0000 C   0  0  1  0  0  0
   10.0158  -10.8770    0.0000 C   0  0  2  0  0  0
    9.3150   -9.6518    0.0000 O   0  0
    9.3046   -8.8193    0.0000 C   0  0
    8.6003   -7.5983    0.0000 O   0  0
   10.0124  -11.6958    0.0000 C   0  0  2  0  0  0
    9.3046  -12.9168    0.0000 C   0  0
   10.7270  -10.4741    0.0000 O   0  0
   10.0124   -8.4068    0.0000 C   0  0
    8.7224   -9.3953    0.0000 C   0  0
   10.0124   -9.2255    0.0000 O   0  0
   10.7201  -12.1049    0.0000 O   0  0
   10.0055  -13.3301    0.0000 O   0  0
    9.9986  -14.1523    0.0000 C   0  0  1  0  0  0
   10.7133  -14.5544    0.0000 C   0  0  1  0  0  0
    9.2943  -14.5613    0.0000 O   0  0
   10.7133  -15.3767    0.0000 C   0  0  1  0  0  0
   11.4210  -14.1454    0.0000 O   0  0
    9.2943  -15.3802    0.0000 C   0  0  2  0  0  0
   10.0055  -15.7865    0.0000 C   0  0  2  0  0  0
   11.4245  -15.7831    0.0000 O   0  0
    8.5900  -15.7934    0.0000 C   0  0
   10.0089  -16.6053    0.0000 O   0  0
  7  9  1  1
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
 10 11  1  0
 10 12  1  0
 10 13  1  1
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  6
 14 19  1  0
 15 20  1  0
 15 21  1  1
 16 22  1  0
 17 23  1  0
 17 24  1  0
 17 25  1  6
 20 26  1  0
 20 27  1  1
 20 28  1  6
 23 29  1  0
 23 30  1  1
 24 31  1  0
 26 32  1  1
 27 33  1  0
 29 34  1  0
 31 35  1  1
 34 36  1  0
 34 37  1  6
 38 35  1  1
 36 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 41 45  1  6
 42 46  1  0
 42 47  1  6
 43 48  1  0
 43 49  1  1
 44 50  1  1
 46 51  1  0
 46 52  1  0
 46 53  1  0
 48 54  1  6
 49 55  1  0
 56 55  1  1
 56 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  6
 58 61  1  0
 59 62  1  0
 59 63  1  6
 61 64  1  6
 62 65  1  1
 11 13  1  1
 18 21  1  0
 19 23  1  0
 22 26  1  0
 29 31  1  0
 44 48  1  0
 61 62  1  0
  1 32  1  1
M  END
> <Source_Id>
C08939

> <Synonyms>
Cyclofoetoside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclofoetoside B

> <Canonical_Smiles>
C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@H](CC[C@@]45C[C@@]35CC[C@]12C)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@
@H](O)[C@H](O)[C@H]7O

> <MMDid>
5942

> <Molecular_Formula>
C47H80O18

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.53447

$$$$

  SciTegic01210910582D

 61 68  0  0  0  0            999 V2000
   13.4667  -14.4083    0.0000 C   0  0  1  0  0  0
   13.4461  -15.2301    0.0000 C   0  0  2  0  0  0
   12.7527  -13.9906    0.0000 O   0  0
   14.1545  -15.6573    0.0000 O   0  0
   12.7261  -15.6381    0.0000 C   0  0  2  0  0  0
   12.0248  -14.3769    0.0000 C   0  0
   14.1398  -16.4907    0.0000 C   0  0  1  0  0  0
   12.0160  -15.2139    0.0000 C   0  0  2  0  0  0
   12.7037  -16.4629    0.0000 O   0  0
   14.8492  -16.9226    0.0000 C   0  0  2  0  0  0
   13.4061  -16.8866    0.0000 O   0  0
   11.2824  -15.6097    0.0000 O   0  0
   15.5816  -16.5222    0.0000 O   0  0
   14.8315  -17.7543    0.0000 C   0  0  2  0  0  0
   13.3943  -17.7218    0.0000 C   0  0
   16.2853  -16.9505    0.0000 C   0  0  1  0  0  0
   14.1009  -18.1519    0.0000 C   0  0  2  0  0  0
   15.5399  -18.1815    0.0000 O   0  0
   17.0118  -16.5585    0.0000 C   0  0  1  0  0  0
   16.2564  -17.7793    0.0000 O   0  0
   14.0901  -18.9788    0.0000 O   0  0
   17.7147  -16.9945    0.0000 C   0  0  2  0  0  0
   17.0349  -15.7391    0.0000 O   0  0
   16.9640  -18.2142    0.0000 C   0  0
   17.6930  -17.8196    0.0000 C   0  0  2  0  0  0
   18.4425  -16.6082    0.0000 O   0  0
   18.4006  -18.2545    0.0000 O   0  0
   18.4831  -12.3586    0.0000 C   0  0  1  0  0  0
   17.7704  -12.7760    0.0000 C   0  0  1  0  0  0
   18.4934  -11.5349    0.0000 C   0  0
   19.1957  -12.7863    0.0000 C   0  0
   18.4762  -13.1823    0.0000 C   0  0
   17.0654  -12.3483    0.0000 C   0  0  1  0  0  0
   17.7704  -13.5997    0.0000 C   0  0
   17.7635  -11.9454    0.0000 C   0  0
   19.2129  -11.1355    0.0000 C   0  0  1  0  0  0
   17.7918  -11.1217    0.0000 C   0  0
   19.9152  -12.3835    0.0000 C   0  0  2  0  0  0
   16.3424  -12.7691    0.0000 C   0  0  2  0  0  0
   17.0689  -11.5246    0.0000 C   0  0
   17.0585  -14.0060    0.0000 C   0  0
   19.9221  -11.5598    0.0000 C   0  0  1  0  0  0
   19.2233  -10.3117    0.0000 C   0  0
   19.9083  -13.2107    0.0000 O   0  0
   16.3389  -13.5962    0.0000 C   0  0  1  0  0  0
   15.6263  -12.3448    0.0000 C   0  0
   16.3355  -11.9385    0.0000 C   0  0
   20.6417  -11.1561    0.0000 C   0  0
   20.6348  -11.9695    0.0000 C   0  0
   19.9462   -9.9124    0.0000 C   0  0
   15.6263  -14.0026    0.0000 C   0  0
   14.9068  -12.7691    0.0000 C   0  0
   20.6520  -10.3324    0.0000 C   0  0
   21.3432  -11.5529    0.0000 O   0  0
   20.6314  -12.7967    0.0000 O   0  0
   20.3568   -9.2003    0.0000 C   0  0
   19.5296   -9.2003    0.0000 C   0  0
   14.9068  -13.5962    0.0000 C   0  0  2  0  0  0
   15.1986  -14.7221    0.0000 C   0  0
   15.9841  -14.7221    0.0000 C   0  0
   14.1837  -14.0026    0.0000 O   0  0
  5  8  1  0
  5  9  1  1
  7 10  1  0
  7 11  1  0
  8 12  1  1
 10 13  1  6
 10 14  1  0
 11 15  1  0
 16 13  1  1
 14 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  1
 19 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 22 26  1  1
 25 27  1  1
  6  8  1  0
 15 17  1  0
 24 25  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
 28 29  1  0
 28 30  1  0
 28 31  1  0
 28 32  1  6
 29 33  1  0
 29 34  1  0
 29 35  1  1
 30 36  1  0
 30 37  2  0
 31 38  1  0
 33 39  1  0
 33 40  1  1
 34 41  1  0
 36 42  1  0
 36 43  1  6
 38 44  1  6
 39 45  1  0
 39 46  1  0
 39 47  1  1
 42 48  1  0
 42 49  1  1
 43 50  1  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 49 54  1  0
 49 55  2  0
 50 56  1  0
 50 57  1  0
 51 58  1  0
 51 59  1  0
 51 60  1  0
 58 61  1  1
 37 40  1  0
 38 42  1  0
 45 41  1  1
 50 53  1  0
 52 58  1  0
  1 61  1  1
M  END
> <Source_Id>
C08940

> <Synonyms>
Desglucomusennin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desglucomusennin

> <Canonical_Smiles>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5943

> <Molecular_Formula>
C45H72O16

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.48204

$$$$

  SciTegic01210910582D

 57 63  0  0  0  0            999 V2000
   12.0084  -15.2625    0.0000 C   0  0  2  0  0  0
   11.2955  -14.8414    0.0000 O   0  0
   12.0027  -16.0937    0.0000 C   0  0  1  0  0  0
   10.5741  -15.2499    0.0000 C   0  0  1  0  0  0
   11.2783  -16.5003    0.0000 C   0  0  2  0  0  0
   12.7156  -16.5147    0.0000 O   0  0
   10.5654  -16.0793    0.0000 C   0  0  2  0  0  0
    9.8624  -14.8336    0.0000 C   0  0
   11.2807  -17.3180    0.0000 O   0  0
    9.8481  -16.4810    0.0000 O   0  0
    9.8698  -13.9995    0.0000 O   0  0
   18.4650  -12.4016    0.0000 C   0  0  2  0  0  0
   17.7627  -11.9774    0.0000 C   0  0  2  0  0  0
   18.4581  -13.2226    0.0000 C   0  0
   19.1783  -12.8086    0.0000 C   0  0
   19.1852  -11.9981    0.0000 C   0  0
   17.0425  -12.3809    0.0000 C   0  0
   17.7731  -11.1529    0.0000 C   0  0
   17.7378  -13.6227    0.0000 C   0  0
   19.8944  -12.3913    0.0000 O   0  0
   19.1749  -13.6365    0.0000 O   0  0
   19.1956  -11.1736    0.0000 C   0  0
   17.0287  -13.2088    0.0000 C   0  0  1  0  0  0
   16.3291  -11.9636    0.0000 C   0  0
   18.4857  -10.7562    0.0000 C   0  0
   20.6112  -12.8052    0.0000 C   0  0  2  0  0  0
   16.3118  -13.6158    0.0000 C   0  0  1  0  0  0
   17.0218  -14.0332    0.0000 C   0  0
   15.6019  -12.3740    0.0000 C   0  0
   18.8961  -10.0291    0.0000 C   0  0
   18.0683  -10.0291    0.0000 C   0  0
   20.6250  -13.6365    0.0000 O   0  0
   21.3246  -12.3844    0.0000 C   0  0  1  0  0  0
   15.5985  -13.1985    0.0000 C   0  0  2  0  0  0
   16.3118  -14.4437    0.0000 C   0  0
   16.3050  -12.7845    0.0000 C   0  0
   21.3487  -14.0366    0.0000 C   0  0  1  0  0  0
   22.0407  -12.7845    0.0000 C   0  0  2  0  0  0
   21.2998  -11.5565    0.0000 O   0  0
   14.8823  -13.6089    0.0000 C   0  0  2  0  0  0
   15.5916  -14.8576    0.0000 C   0  0
   22.0552  -13.6124    0.0000 C   0  0  2  0  0  0
   21.3625  -14.8645    0.0000 C   0  0
   22.7506  -12.3526    0.0000 O   0  0
   14.8748  -14.4369    0.0000 C   0  0  1  0  0  0
   14.1621  -13.1950    0.0000 C   0  0
   14.8713  -12.7776    0.0000 C   0  0
   22.7782  -14.0125    0.0000 O   0  0
   14.1621  -14.8542    0.0000 C   0  0  1  0  0  0
   13.4453  -13.6089    0.0000 C   0  0
   13.4453  -14.4369    0.0000 C   0  0  2  0  0  0
   14.3705  -15.6503    0.0000 C   0  0
   13.7447  -15.5668    0.0000 C   0  0
   12.7250  -14.8542    0.0000 O   0  0
   13.9530  -16.3706    0.0000 O   0  0
   15.1948  -15.6503    0.0000 O   0  0
   20.6550  -15.2888    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  6
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 26 20  1  1
 23 27  1  0
 23 28  1  6
 24 29  1  0
 25 30  1  0
 25 31  1  0
 26 32  1  0
 26 33  1  0
 27 34  1  0
 27 35  1  0
 27 36  1  1
 32 37  1  0
 33 38  1  0
 33 39  1  6
 34 40  1  0
 35 41  1  0
 37 42  1  0
 37 43  1  1
 38 44  1  1
 40 45  1  0
 40 46  1  0
 40 47  1  1
 42 48  1  6
 45 49  1  0
 46 50  1  0
 49 51  1  0
 49 52  1  6
 49 53  1  1
 51 54  1  1
 52 55  1  0
 52 56  2  0
 19 23  1  0
 22 25  1  0
 34 29  1  1
 38 42  1  0
 45 41  1  1
 50 51  1  0
  1 54  1  1
 43 57  1  0
M  END
> <Source_Id>
C08941

> <Synonyms>
Dianoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dianoside A

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
5944

> <Molecular_Formula>
C42H66O15

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.440175

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    1.8621    0.6931    0.0000 C   0  0  1  0  0  0
    1.1552    1.1138    0.0000 C   0  0  2  0  0  0
    1.8552   -0.1310    0.0000 C   0  0  1  0  0  0
    2.5793    1.0931    0.0000 C   0  0
    2.5724    0.2793    0.0000 C   0  0
    0.4345    0.7103    0.0000 C   0  0
    1.1655    1.9345    0.0000 C   0  0
    1.1345   -0.5379    0.0000 C   0  0
    1.8448   -0.9586    0.0000 O   0  0
    2.5897    1.9172    0.0000 C   0  0
    3.2862    0.7000    0.0000 O   0  0
    2.5724   -0.5517    0.0000 O   0  0
    0.4241   -0.1138    0.0000 C   0  0  1  0  0  0
   -0.2793    1.1276    0.0000 C   0  0
    1.8862    2.3414    0.0000 C   0  0
   -0.2931   -0.5276    0.0000 C   0  0  1  0  0  0
    0.4172   -0.9379    0.0000 C   0  0
   -1.0000    0.7241    0.0000 C   0  0
    2.2931    3.0621    0.0000 C   0  0
    1.4621    3.0621    0.0000 C   0  0
   -1.0069   -0.1034    0.0000 C   0  0  2  0  0  0
   -0.2931   -1.3517    0.0000 C   0  0
   -0.3000    0.3069    0.0000 C   0  0
   -1.7241   -0.5172    0.0000 C   0  0  2  0  0  0
   -1.0138   -1.7621    0.0000 C   0  0
   -1.7276   -1.3483    0.0000 C   0  0  1  0  0  0
   -2.4414   -0.1000    0.0000 C   0  0
   -1.7345    0.3103    0.0000 C   0  0
   -2.4414   -1.7586    0.0000 C   0  0
   -3.1586   -0.5172    0.0000 C   0  0
   -3.1586   -1.3483    0.0000 C   0  0  2  0  0  0
   -2.8621   -2.4759    0.0000 C   0  0
   -2.2276   -2.5586    0.0000 C   0  0
   -3.8759   -1.7586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
 13 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  0
 16 23  1  1
 21 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 24 28  1  1
 26 29  1  0
 27 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  1  0
 31 34  1  1
  8 13  1  0
 10 15  1  0
 21 18  1  1
 26 25  1  1
 30 31  1  0
M  END
> <Source_Id>
C08942

> <Synonyms>
Echinocystic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echinocystic acid

> <Canonical_Smiles>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5945

> <Molecular_Formula>
C30H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.35526

$$$$

  SciTegic01210910582D

 53 59  0  0  0  0            999 V2000
    2.1708  -12.3042    0.0000 C   0  0  1  0  0  0
    2.1508  -13.1338    0.0000 C   0  0  2  0  0  0
    1.4610  -11.8721    0.0000 O   0  0
    2.8607  -13.5659    0.0000 O   0  0
    1.4239  -13.5330    0.0000 C   0  0
    0.7340  -12.2713    0.0000 C   0  0
    2.8425  -14.3924    0.0000 C   0  0  2  0  0  0
    0.7140  -13.1008    0.0000 C   0  0  1  0  0  0
    1.4069  -14.3643    0.0000 O   0  0
    2.1086  -14.7834    0.0000 O   0  0
    3.5392  -14.8327    0.0000 C   0  0  1  0  0  0
   -0.0099  -13.5019    0.0000 O   0  0
    2.0762  -15.6133    0.0000 C   0  0  1  0  0  0
    3.5152  -15.6558    0.0000 C   0  0  2  0  0  0
    4.2732  -14.4418    0.0000 O   0  0
    2.7842  -16.0484    0.0000 C   0  0  2  0  0  0
    1.3470  -16.0031    0.0000 C   0  0
    4.2160  -16.1025    0.0000 O   0  0
    2.7548  -16.8802    0.0000 O   0  0
    6.5613  -10.8576    0.0000 C   0  0  1  0  0  0
    7.2786  -10.4508    0.0000 C   0  0  1  0  0  0
    5.8475  -10.4404    0.0000 C   0  0  1  0  0  0
    6.5613  -11.6852    0.0000 C   0  0
    6.5544  -10.0266    0.0000 C   0  0
    7.2889   -9.6266    0.0000 C   0  0
    7.9889  -10.8680    0.0000 C   0  0
    7.2717  -11.2749    0.0000 C   0  0
    5.1268  -10.8508    0.0000 C   0  0  2  0  0  0
    5.8544   -9.6163    0.0000 C   0  0
    5.8406  -12.0990    0.0000 C   0  0
    8.0096   -9.2197    0.0000 C   0  0  1  0  0  0
    6.5751   -9.2059    0.0000 C   0  0
    8.7027  -10.4680    0.0000 C   0  0
    5.1234  -11.6818    0.0000 C   0  0  1  0  0  0
    4.4130  -10.4370    0.0000 C   0  0
    5.1199  -10.0232    0.0000 C   0  0
    8.7130   -9.6439    0.0000 C   0  0  1  0  0  0
    8.0199   -8.3956    0.0000 C   0  0
    4.4130  -12.0956    0.0000 C   0  0
    3.6924  -10.8508    0.0000 C   0  0
    9.4303   -9.2404    0.0000 C   0  0
    9.4234  -10.0542    0.0000 C   0  0
    8.7337   -7.9956    0.0000 C   0  0
    3.6924  -11.6818    0.0000 C   0  0  2  0  0  0
    3.9924  -12.8128    0.0000 C   0  0
    9.4441   -8.4163    0.0000 C   0  0
   10.1406   -9.6370    0.0000 O   0  0
    9.4199  -10.8852    0.0000 O   0  0
    9.1441   -7.2818    0.0000 C   0  0
    8.3165   -7.2818    0.0000 C   0  0
    2.9717  -12.0956    0.0000 O   0  0
    4.6250  -12.8875    0.0000 C   0  0
    0.6464  -15.5674    0.0000 O   0  0
 11 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  1
 16 19  1  6
  6  8  1  0
 14 16  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  2  0
  7 10  1  0
  7 11  1  0
  8 12  1  6
 10 13  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  1
 21 25  1  0
 21 26  1  0
 21 27  1  6
 22 28  1  0
 22 29  1  1
 23 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 28 34  1  0
 28 35  1  0
 28 36  1  1
 31 37  1  0
 31 38  1  6
 34 39  1  0
 35 40  1  0
 37 41  1  0
 37 42  1  1
 38 43  1  0
 39 44  1  0
 39 45  1  0
 41 46  1  0
 42 47  1  0
 42 48  2  0
 43 49  1  0
 43 50  1  0
 44 51  1  1
 29 32  1  0
 34 30  1  1
 33 37  1  0
 40 44  1  0
 43 46  1  0
  1 51  1  1
 11 14  1  0
 39 52  1  0
 17 53  1  0
M  END
> <Source_Id>
C08943

> <Synonyms>
Flaccidin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flaccidin B

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)C(=O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5946

> <Molecular_Formula>
C41H64O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.43978

$$$$

  SciTegic01210910582D

 66 72  0  0  0  0            999 V2000
   17.0264  -11.4500    0.0000 C   0  0  2  0  0  0
   17.7339  -11.0310    0.0000 O   0  0
   16.3155  -11.0345    0.0000 C   0  0  1  0  0  0
   17.7305  -10.2091    0.0000 C   0  0  1  0  0  0
   16.3121  -10.2279    0.0000 C   0  0  2  0  0  0
   15.6046  -11.4569    0.0000 O   0  0
   17.0195   -9.8100    0.0000 C   0  0  2  0  0  0
   18.4337   -9.8003    0.0000 C   0  0
   15.5977   -9.8303    0.0000 O   0  0
   17.0161   -8.9932    0.0000 O   0  0
   14.9081  -15.1376    0.0000 C   0  0  1  0  0  0
   15.6155  -15.5456    0.0000 C   0  0  2  0  0  0
   14.2013  -15.5421    0.0000 C   0  0  2  0  0  0
   14.9191  -14.3177    0.0000 C   0  0
   16.3230  -15.1480    0.0000 C   0  0  1  0  0  0
   15.6155  -16.3655    0.0000 C   0  0
   15.6052  -14.7221    0.0000 C   0  0
   14.1978  -16.3621    0.0000 C   0  0  1  0  0  0
   13.4939  -15.1342    0.0000 C   0  0
   14.1902  -14.7186    0.0000 C   0  0
   15.6301  -13.9167    0.0000 C   0  0  2  0  0  0
   16.3299  -14.3280    0.0000 C   0  0  2  0  0  0
   17.7406  -15.1652    0.0000 C   0  0
   16.3161  -15.9714    0.0000 C   0  0
   14.9012  -16.7768    0.0000 C   0  0  1  0  0  0
   13.4939  -16.7699    0.0000 C   0  0
   12.7725  -15.5421    0.0000 C   0  0
   15.6224  -13.0857    0.0000 O   0  0
   17.0477  -13.9270    0.0000 C   0  0  2  0  0  0
   17.7552  -14.3495    0.0000 C   0  0
   14.8943  -17.5900    0.0000 O   0  0
   12.7725  -16.3621    0.0000 C   0  0  2  0  0  0
   13.0714  -17.4809    0.0000 C   0  0
   13.7664  -17.4809    0.0000 C   0  0
   17.0408  -13.1036    0.0000 C   0  0  2  0  0  0
   14.8874  -18.4168    0.0000 C   0  0  1  0  0  0
   12.0651  -16.7699    0.0000 O   0  0
   17.7517  -12.7026    0.0000 C   0  0
   15.6086  -18.8178    0.0000 C   0  0  2  0  0  0
   14.1833  -18.8358    0.0000 O   0  0
   18.4626  -13.1070    0.0000 C   0  0
   16.3126  -18.4030    0.0000 O   0  0
   15.6155  -19.6378    0.0000 C   0  0  2  0  0  0
   14.1902  -19.6557    0.0000 C   0  0  1  0  0  0
   19.1694  -12.7060    0.0000 C   0  0
   17.0339  -18.8040    0.0000 C   0  0  1  0  0  0
   14.9081  -20.0602    0.0000 C   0  0  1  0  0  0
   16.3333  -20.0422    0.0000 O   0  0
   13.4870  -20.0706    0.0000 C   0  0
   19.8803  -13.1105    0.0000 C   0  0
   17.7517  -18.4099    0.0000 C   0  0  1  0  0  0
   17.0194  -19.6164    0.0000 O   0  0
   14.9225  -20.8802    0.0000 O   0  0
   20.5844  -12.7095    0.0000 C   0  0
   19.8768  -13.9305    0.0000 C   0  0
   18.4447  -18.8323    0.0000 C   0  0  1  0  0  0
   17.7655  -17.5865    0.0000 O   0  0
   17.7199  -20.0388    0.0000 C   0  0  2  0  0  0
   18.4344  -19.6413    0.0000 C   0  0  2  0  0  0
   19.1625  -18.4348    0.0000 O   0  0
   17.6986  -20.8622    0.0000 C   0  0
   19.1342  -20.0671    0.0000 O   0  0
   17.0333  -12.2750    0.0000 O   0  0
   16.3208  -12.6875    0.0000 C   0  0
   19.1494  -10.2107    0.0000 O   0  0
   12.7687  -19.6648    0.0000 O   0  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 22 15  1  6
 15 23  1  0
 15 24  1  6
 16 25  1  0
 18 26  1  1
 19 27  1  0
 21 28  1  1
 22 29  1  0
 23 30  1  0
 25 31  1  6
 26 32  1  0
 26 33  1  0
 26 34  1  0
 29 35  1  0
 36 31  1  1
 32 37  1  1
 35 38  1  0
 36 39  1  0
 36 40  1  0
 38 41  1  0
 39 42  1  6
 39 43  1  0
 40 44  1  0
 41 45  1  0
 46 42  1  1
 43 47  1  0
 43 48  1  1
 44 49  1  1
 45 50  2  0
 46 51  1  0
 46 52  1  0
 47 53  1  6
 50 54  1  0
 50 55  1  0
 51 56  1  0
 51 57  1  6
 52 58  1  0
 56 59  1  0
 56 60  1  6
 58 61  1  6
 59 62  1  1
 18 25  1  0
 21 22  1  0
 27 32  1  0
 29 30  1  1
 44 47  1  0
 58 59  1  0
  1  2  1  0
 35 63  1  1
  1 63  1  1
  1  3  1  0
 35 64  1  6
  2  4  1  0
  3  5  1  0
  8 65  1  0
 49 66  1  0
M  END
> <Source_Id>
C08944

> <Synonyms>
Ginsenoside Re

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ginsenoside Re

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@H](CC[C@@]45C)[C@](C)(CCC=C(C)C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@]7(C)CC[C@H](O)C(C)(C
)[C@H]37)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5947

> <Molecular_Formula>
C48H82O18

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.55012

$$$$

  SciTegic01210910582D

 56 61  0  0  0  0            999 V2000
   17.0253  -16.7196    0.0000 C   0  0  2  0  0  0
   17.0237  -17.5298    0.0000 O   0  0
   17.7346  -16.3143    0.0000 C   0  0  1  0  0  0
   17.7282  -17.9385    0.0000 C   0  0  1  0  0  0
   18.4356  -16.7231    0.0000 C   0  0  2  0  0  0
   17.7362  -15.4902    0.0000 O   0  0
   18.4341  -17.5369    0.0000 C   0  0  2  0  0  0
   17.7233  -18.7661    0.0000 C   0  0
   19.1450  -16.3110    0.0000 O   0  0
   19.1385  -17.9455    0.0000 O   0  0
   17.0104  -19.1748    0.0000 O   0  0
   15.6032  -13.4965    0.0000 C   0  0  2  0  0  0
   14.9032  -13.0828    0.0000 C   0  0  1  0  0  0
   16.3067  -13.0931    0.0000 C   0  0  1  0  0  0
   15.6032  -14.3103    0.0000 C   0  0
   15.5963  -12.6759    0.0000 C   0  0
   14.1894  -13.4862    0.0000 C   0  0  2  0  0  0
   14.9101  -12.2690    0.0000 C   0  0
   16.3170  -12.2793    0.0000 C   0  0  2  0  0  0
   17.7170  -13.1103    0.0000 C   0  0
   16.2998  -13.9034    0.0000 C   0  0
   14.8963  -14.7172    0.0000 C   0  0  1  0  0  0
   14.1860  -14.3034    0.0000 C   0  0  1  0  0  0
   13.4860  -13.0793    0.0000 C   0  0
   14.1825  -12.6724    0.0000 C   0  0
   15.6170  -11.8655    0.0000 C   0  0  2  0  0  0
   17.0239  -11.8828    0.0000 C   0  0  2  0  0  0
   17.7274  -12.2966    0.0000 C   0  0
   14.8894  -15.5276    0.0000 O   0  0
   13.4860  -14.7138    0.0000 C   0  0
   12.7791  -13.4862    0.0000 C   0  0
   15.6136  -11.0448    0.0000 O   0  0
   17.0308  -11.0655    0.0000 C   0  0  1  0  0  0
   14.8825  -16.3517    0.0000 C   0  0  1  0  0  0
   12.7791  -14.3034    0.0000 C   0  0  2  0  0  0
   13.0722  -15.4207    0.0000 C   0  0
   13.8060  -15.4624    0.0000 C   0  0
   17.7377  -10.6621    0.0000 C   0  0
   16.3205  -10.6586    0.0000 C   0  0
   17.0239  -10.2517    0.0000 O   0  0
   15.5963  -16.7552    0.0000 C   0  0  2  0  0  0
   14.1791  -16.7690    0.0000 O   0  0
   12.0687  -14.7138    0.0000 O   0  0
   18.4412  -11.0724    0.0000 C   0  0
   16.2951  -16.3343    0.0000 O   0  0
   15.6032  -17.5690    0.0000 C   0  0  2  0  0  0
   14.1894  -17.5897    0.0000 C   0  0  1  0  0  0
   19.1446  -10.6655    0.0000 C   0  0
   14.9067  -17.9862    0.0000 C   0  0  1  0  0  0
   16.3170  -17.9655    0.0000 O   0  0
   13.4894  -18.0069    0.0000 C   0  0
   19.8550  -11.0759    0.0000 C   0  0
   14.9136  -18.8034    0.0000 O   0  0
   12.7687  -17.6035    0.0000 O   0  0
   20.5584  -10.6724    0.0000 C   0  0
   19.8515  -11.8931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  1
 13 17  1  0
 13 18  1  1
 19 14  1  6
 14 20  1  0
 14 21  1  6
 15 22  1  0
 17 23  1  0
 17 24  1  0
 17 25  1  1
 18 26  1  0
 19 27  1  0
 20 28  1  0
 22 29  1  6
 23 30  1  1
 24 31  1  0
 26 32  1  1
 27 33  1  0
 34 29  1  1
 30 35  1  0
 30 36  1  0
 30 37  1  0
 33 38  1  0
 33 39  1  6
 33 40  1  1
 34 41  1  0
 34 42  1  0
 35 43  1  1
 38 44  1  0
 41 45  1  6
 41 46  1  0
 42 47  1  0
 44 48  1  0
 46 49  1  0
 46 50  1  1
 47 51  1  1
 48 52  2  0
 49 53  1  6
 51 54  1  0
 52 55  1  0
 52 56  1  0
 19 26  1  0
 22 23  1  0
 27 28  1  1
 31 35  1  0
 47 49  1  0
  1 45  1  1
M  END
> <Source_Id>
C08945

> <Synonyms>
Ginsenoside Rf

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ginsenoside Rf

> <Canonical_Smiles>
CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](C[C@@]23C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C

> <MMDid>
5948

> <Molecular_Formula>
C42H72O14

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.49221

$$$$

  SciTegic01210910582D

 56 61  0  0  0  0            999 V2000
   17.0292  -11.0500    0.0000 C   0  0  2  0  0  0
   17.7392  -10.6373    0.0000 O   0  0
   16.3156  -10.6477    0.0000 C   0  0  1  0  0  0
   17.7323   -9.8224    0.0000 C   0  0  1  0  0  0
   16.3122   -9.8300    0.0000 C   0  0  2  0  0  0
   15.6167  -11.0604    0.0000 O   0  0
   17.0188   -9.4255    0.0000 C   0  0  2  0  0  0
   18.4348   -9.4157    0.0000 C   0  0
   15.5987   -9.4352    0.0000 O   0  0
   17.0154   -8.6105    0.0000 O   0  0
   14.8875  -18.0041    0.0000 C   0  0  2  0  0  0
   14.1735  -18.4112    0.0000 O   0  0
   15.5934  -18.4171    0.0000 C   0  0  1  0  0  0
   14.1684  -19.2294    0.0000 C   0  0  1  0  0  0
   15.5883  -19.2354    0.0000 C   0  0  2  0  0  0
   16.3061  -18.0148    0.0000 O   0  0
   14.8790  -19.6436    0.0000 C   0  0  2  0  0  0
   13.4591  -19.6376    0.0000 C   0  0
   16.2984  -19.6490    0.0000 O   0  0
   14.8688  -20.4600    0.0000 O   0  0
   14.9158  -14.7213    0.0000 C   0  0  1  0  0  0
   15.6182  -15.1375    0.0000 C   0  0  2  0  0  0
   14.2023  -15.1272    0.0000 C   0  0  2  0  0  0
   14.9227  -13.9140    0.0000 C   0  0
   16.3249  -14.7393    0.0000 C   0  0  1  0  0  0
   15.6182  -15.9524    0.0000 C   0  0
   15.6079  -14.3156    0.0000 C   0  0
   14.1988  -15.9489    0.0000 C   0  0  1  0  0  0
   13.4922  -14.7179    0.0000 C   0  0
   14.1954  -14.3087    0.0000 C   0  0
   15.6328  -13.5083    0.0000 C   0  0  2  0  0  0
   16.3318  -13.9209    0.0000 C   0  0  2  0  0  0
   17.7339  -14.7497    0.0000 C   0  0
   16.3145  -15.5467    0.0000 C   0  0
   14.9124  -16.3616    0.0000 C   0  0  1  0  0  0
   13.4922  -16.3616    0.0000 C   0  0
   12.7822  -15.1272    0.0000 C   0  0
   15.6217  -12.6864    0.0000 O   0  0
   17.0418  -13.5221    0.0000 C   0  0  2  0  0  0
   17.7484  -13.9382    0.0000 C   0  0
   14.8944  -17.1800    0.0000 O   0  0
   12.7822  -15.9489    0.0000 C   0  0  2  0  0  0
   13.7020  -17.1483    0.0000 C   0  0
   17.0384  -12.7037    0.0000 C   0  0  1  0  0  0
   12.0763  -16.3616    0.0000 O   0  0
   17.7484  -12.2911    0.0000 C   0  0
   18.4474  -12.7002    0.0000 C   0  0
   19.1574  -12.2876    0.0000 C   0  0
   19.8676  -12.6968    0.0000 C   0  0
   20.5699  -12.2876    0.0000 C   0  0
   19.8607  -13.5152    0.0000 C   0  0
   16.3208  -12.2875    0.0000 C   0  0
   17.0333  -11.8750    0.0000 O   0  0
   12.9042  -16.9416    0.0000 C   0  0
   12.7452  -19.2241    0.0000 O   0  0
   19.1498   -9.8274    0.0000 O   0  0
 17 20  1  6
 15 17  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  1
 22 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  1  0
 23 29  1  0
 23 30  1  1
 24 31  1  0
 32 25  1  6
 25 33  1  0
 25 34  1  6
 26 35  1  0
 28 36  1  1
 29 37  1  0
 31 38  1  1
 32 39  1  0
 33 40  1  0
 35 41  1  6
 36 42  1  0
 36 43  1  0
 39 44  1  0
 42 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 28 35  1  0
 31 32  1  0
 37 42  1  0
 39 40  1  1
 11 41  1  1
 13 15  1  0
 13 16  1  6
 44 52  1  6
 14 17  1  0
 44 53  1  1
  1 53  1  1
 14 18  1  1
 15 19  1  1
 36 54  1  0
 18 55  1  0
  8 56  1  0
M  END
> <Source_Id>
C08946

> <Synonyms>
Ginsenoside Rg1
 Sanchinoside C1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ginsenoside Rg1

> <Canonical_Smiles>
CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](C[C@@]34C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C

> <MMDid>
5949

> <Molecular_Formula>
C42H72O14

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.49221

$$$$

  SciTegic01210910582D

 57 62  0  0  0  0            999 V2000
   13.0548  -17.2831    0.0000 C   0  0  2  0  0  0
   12.3278  -16.8875    0.0000 O   0  0
   13.0682  -18.1128    0.0000 C   0  0  1  0  0  0
   11.6178  -17.3079    0.0000 C   0  0  1  0  0  0
   12.3578  -18.5408    0.0000 C   0  0  2  0  0  0
   13.7948  -18.5161    0.0000 O   0  0
   11.6342  -18.1393    0.0000 C   0  0  2  0  0  0
   10.8926  -16.9094    0.0000 C   0  0
   12.3734  -19.3668    0.0000 O   0  0
   10.9264  -18.5559    0.0000 O   0  0
   10.8746  -16.0810    0.0000 O   0  0
   10.1762  -17.3341    0.0000 O   0  0
   19.5957  -14.6152    0.0000 C   0  0  2  0  0  0
   18.8853  -14.1945    0.0000 C   0  0  2  0  0  0
   20.3129  -14.2152    0.0000 C   0  0  2  0  0  0
   19.5853  -15.4393    0.0000 C   0  0  2  0  0  0
   20.3060  -15.0290    0.0000 C   0  0
   18.1716  -14.5980    0.0000 C   0  0
   18.8991  -13.3704    0.0000 C   0  0
   20.3267  -13.3911    0.0000 C   0  0  1  0  0  0
   21.0267  -14.6255    0.0000 O   0  0
   18.8647  -15.8428    0.0000 C   0  0
   19.5785  -16.2635    0.0000 O   0  0
   20.2991  -15.8531    0.0000 O   0  0
   18.1612  -15.4221    0.0000 C   0  0  1  0  0  0
   17.4578  -14.1807    0.0000 C   0  0
   19.6164  -12.9669    0.0000 C   0  0
   21.0405  -12.9669    0.0000 O   0  0
   21.0095  -16.2738    0.0000 C   0  0
   17.4440  -15.8324    0.0000 C   0  0  1  0  0  0
   18.1543  -16.2462    0.0000 C   0  0
   16.7371  -14.5842    0.0000 C   0  0
   19.9433  -12.2914    0.0000 C   0  0
   19.1991  -12.2914    0.0000 C   0  0
   21.0371  -12.1393    0.0000 C   0  0
   21.0026  -17.0980    0.0000 C   0  0
   21.7267  -15.8669    0.0000 O   0  0
   16.7302  -15.4117    0.0000 C   0  0  2  0  0  0
   17.4440  -16.6600    0.0000 C   0  0
   17.4371  -15.0014    0.0000 C   0  0
   21.7543  -11.7221    0.0000 C   0  0
   20.3164  -11.7255    0.0000 O   0  0
   16.0095  -15.8255    0.0000 C   0  0  2  0  0  0
   16.7233  -17.0704    0.0000 C   0  0
   21.7474  -10.8922    0.0000 C   0  0
   22.4681  -12.1324    0.0000 C   0  0
   16.0060  -16.6531    0.0000 C   0  0  1  0  0  0
   15.2922  -15.4083    0.0000 C   0  0
   16.0026  -14.9945    0.0000 C   0  0
   22.4647  -10.4712    0.0000 C   0  0
   15.2922  -17.0669    0.0000 C   0  0  1  0  0  0
   14.5750  -15.8255    0.0000 C   0  0
   14.5750  -16.6531    0.0000 C   0  0  2  0  0  0
   15.5011  -17.8643    0.0000 C   0  0
   14.8750  -17.7842    0.0000 C   0  0
   13.8543  -17.0669    0.0000 O   0  0
   16.1797  -18.2513    0.0000 O   0  0
  7 10  1  6
  8 11  1  0
  8 12  2  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 15 21  1  6
 16 22  1  0
 16 23  1  1
 17 24  1  0
 18 25  1  0
 18 26  2  0
 19 27  1  0
 20 28  1  1
 24 29  1  0
 25 30  1  0
 25 31  1  6
 26 32  1  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 29 37  2  0
 30 38  1  0
 30 39  1  0
 30 40  1  1
 35 41  1  0
 35 42  2  0
 38 43  1  0
 39 44  1  0
 41 45  2  0
 41 46  1  0
 43 47  1  0
 43 48  1  0
 43 49  1  1
 45 50  1  0
 47 51  1  0
 48 52  1  0
 51 53  1  0
 51 54  1  6
 51 55  1  1
 53 56  1  1
 54 57  1  0
 20 27  1  0
 22 25  1  0
 38 32  1  1
 47 44  1  1
 52 53  1  0
  1 56  1  1
M  END
> <Source_Id>
C08947

> <Synonyms>
Gymnemic acid I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gymnemic acid I

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <MMDid>
5950

> <Molecular_Formula>
C43H66O14

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.44526

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.0379    0.4138    0.0000 C   0  0
   -0.0414   -0.3759    0.0000 C   0  0
   -1.4034    0.4172    0.0000 C   0  0
    0.6517    0.8103    0.0000 C   0  0
    0.6448   -0.7724    0.0000 C   0  0
   -0.7207   -0.7759    0.0000 O   0  0
   -1.4069   -0.3724    0.0000 C   0  0
   -2.0862    0.8310    0.0000 C   0  0
    1.3310    0.4069    0.0000 C   0  0
    0.6552    1.6035    0.0000 O   0  0
    1.3276   -0.3793    0.0000 C   0  0
    0.6414   -1.5966    0.0000 O   0  0
   -2.1207   -0.7517    0.0000 C   0  0
   -2.7793    0.4517    0.0000 C   0  0
    2.0483    0.8172    0.0000 O   0  0
   -0.0586    2.0172    0.0000 C   0  0
    2.0414   -0.7966    0.0000 O   0  0
    1.3552   -2.0103    0.0000 C   0  0
   -2.7966   -0.3414    0.0000 C   0  0
    2.7621    0.4000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  1  0
  6  7  1  0
  9 11  1  0
 14 19  1  0
M  END
> <Source_Id>
C08948

> <Synonyms>
beta-Pyrufuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Pyrufuran

> <Canonical_Smiles>
COc1c(O)c(OC)c2oc3ccccc3c2c1OC

> <MMDid>
5951

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 65 71  0  0  0  0            999 V2000
   12.7735  -15.5122    0.0000 C   0  0  1  0  0  0
   12.7693  -16.3350    0.0000 C   0  0  2  0  0  0
   12.0667  -15.0967    0.0000 O   0  0
   13.4826  -16.7463    0.0000 O   0  0
   12.0587  -16.7418    0.0000 C   0  0  2  0  0  0
   11.3476  -15.5113    0.0000 C   0  0
   13.4787  -17.5685    0.0000 C   0  0  2  0  0  0
   11.3473  -16.3275    0.0000 C   0  0  2  0  0  0
   12.0545  -17.5646    0.0000 O   0  0
   12.7600  -17.9754    0.0000 O   0  0
   14.1902  -17.9827    0.0000 C   0  0  1  0  0  0
   10.6381  -16.7400    0.0000 O   0  0
   12.7562  -18.7975    0.0000 C   0  0  1  0  0  0
   14.1843  -18.8086    0.0000 C   0  0  2  0  0  0
   14.9058  -17.5741    0.0000 O   0  0
   13.4659  -19.2148    0.0000 C   0  0  2  0  0  0
   12.0405  -19.2062    0.0000 C   0  0
   14.8881  -19.2223    0.0000 O   0  0
   13.4635  -20.0347    0.0000 O   0  0
   15.6253  -13.8780    0.0000 C   0  0  2  0  0  0
   16.3361  -13.4647    0.0000 C   0  0  2  0  0  0
   15.6219  -14.6978    0.0000 C   0  0  2  0  0  0
   14.9138  -13.4647    0.0000 C   0  0
   15.6184  -13.0547    0.0000 C   0  0
   17.0406  -13.8815    0.0000 C   0  0  2  0  0  0
   16.3436  -12.6525    0.0000 C   0  0
   14.9138  -15.1078    0.0000 C   0  0
   16.3292  -15.1112    0.0000 C   0  0
   14.2030  -13.8780    0.0000 C   0  0
   15.0332  -12.4772    0.0000 O   0  0
   17.7514  -13.4792    0.0000 C   0  0  1  0  0  0
   17.0406  -14.7047    0.0000 C   0  0
   17.0337  -13.0582    0.0000 C   0  0
   17.0544  -12.2495    0.0000 C   0  0
   14.2030  -14.6978    0.0000 C   0  0  2  0  0  0
   14.6971  -15.8958    0.0000 C   0  0
   15.1208  -15.8958    0.0000 C   0  0
   17.7549  -12.6663    0.0000 C   0  0  2  0  0  0
   19.1668  -13.4999    0.0000 C   0  0
   17.7445  -14.2948    0.0000 C   0  0
   13.4915  -15.1078    0.0000 O   0  0
   18.4767  -12.2633    0.0000 C   0  0  2  0  0  0
   19.1772  -12.6801    0.0000 C   0  0
   18.4698  -11.4469    0.0000 C   0  0  2  0  0  0
   17.7549  -11.0301    0.0000 C   0  0
   19.1772  -11.0301    0.0000 C   0  0
   18.4664  -10.6201    0.0000 O   0  0
   17.7514  -10.2102    0.0000 O   0  0
   19.8852  -11.4400    0.0000 C   0  0
   17.0406   -9.8003    0.0000 C   0  0  2  0  0  0
   20.5926  -11.0266    0.0000 C   0  0
   17.0337   -8.9770    0.0000 O   0  0
   16.3292  -10.2137    0.0000 C   0  0  1  0  0  0
   21.3040  -11.4365    0.0000 C   0  0
   16.3223   -8.5753    0.0000 C   0  0  1  0  0  0
   15.6184   -9.8038    0.0000 C   0  0  2  0  0  0
   16.3327  -11.0335    0.0000 O   0  0
   22.0113  -11.0266    0.0000 C   0  0
   21.3005  -12.2598    0.0000 C   0  0
   15.6150   -8.9915    0.0000 C   0  0  2  0  0  0
   16.3154   -7.7583    0.0000 C   0  0
   14.9069  -10.2206    0.0000 O   0  0
   14.8966   -8.5900    0.0000 O   0  0
   11.3280  -18.7904    0.0000 O   0  0
   17.0264   -7.3397    0.0000 O   0  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  7 10  1  0
  7 11  1  0
  8 12  1  1
 10 13  1  0
 11 14  1  0
 11 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  1
 16 19  1  6
  6  8  1  0
 14 16  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  1
 21 25  1  0
 21 26  1  1
 22 27  1  0
 22 28  1  1
 23 29  1  0
 24 30  2  0
 25 31  1  0
 25 32  1  0
 25 33  1  1
 26 34  1  0
 27 35  1  0
 27 36  1  0
 27 37  1  0
 31 38  1  0
 31 39  1  0
 31 40  1  6
 35 41  1  1
 38 42  1  0
 39 43  1  0
 42 44  1  0
 44 45  1  6
 44 46  1  0
 44 47  1  1
 45 48  1  0
 46 49  1  0
 50 48  1  1
 49 51  1  0
 50 52  1  0
 50 53  1  0
 51 54  2  0
 52 55  1  0
 53 56  1  0
 53 57  1  6
 54 58  1  0
 54 59  1  0
 55 60  1  0
 55 61  1  1
 56 62  1  1
 60 63  1  6
 28 32  1  0
 29 35  1  0
 38 34  1  6
 42 43  1  1
 56 60  1  0
  1 41  1  1
 17 64  1  0
 61 65  1  0
M  END
> <Source_Id>
C08949

> <Synonyms>
Gypenoside XXV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gypenoside XXV

> <Canonical_Smiles>
CC(=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@H]5C(C)(C)[C@H](CC[C@]45C=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)
[C@H]7O)C

> <MMDid>
5952

> <Molecular_Formula>
C47H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.51882

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
   17.0427  -13.6872    0.0000 C   0  0  2  0  0  0
   17.0530  -12.8588    0.0000 C   0  0
   16.3212  -14.0983    0.0000 C   0  0  1  0  0  0
   17.7572  -14.1121    0.0000 C   0  0
   17.0358  -14.5155    0.0000 C   0  0
   17.7779  -12.4519    0.0000 C   0  0  1  0  0  0
   16.3350  -12.4382    0.0000 C   0  0
   15.6033  -13.6768    0.0000 C   0  0  2  0  0  0
   16.3212  -14.9300    0.0000 C   0  0
   16.3143  -13.2630    0.0000 C   0  0
   18.4786  -13.7044    0.0000 C   0  0
   18.4889  -12.8761    0.0000 C   0  0  1  0  0  0
   17.7883  -11.6237    0.0000 C   0  0
   15.6102  -12.8485    0.0000 C   0  0
   14.8784  -14.0914    0.0000 C   0  0  2  0  0  0
   15.5964  -15.3438    0.0000 C   0  0
   19.2069  -12.4726    0.0000 C   0  0
   19.1958  -13.2906    0.0000 C   0  0
   18.5130  -11.2230    0.0000 C   0  0
   14.8750  -14.9265    0.0000 C   0  0  1  0  0  0
   14.1605  -13.6768    0.0000 C   0  0
   14.8715  -13.2596    0.0000 C   0  0
   19.2207  -11.6444    0.0000 C   0  0
   19.1924  -14.1259    0.0000 O   0  0
   18.9165  -10.4946    0.0000 C   0  0
   18.0848  -10.4946    0.0000 C   0  0
   14.1605  -15.3403    0.0000 C   0  0  1  0  0  0
   13.4398  -14.0914    0.0000 C   0  0
   13.4398  -14.9265    0.0000 C   0  0  2  0  0  0
   14.3750  -16.1445    0.0000 C   0  0
   13.7398  -16.0618    0.0000 C   0  0
   12.7219  -15.3438    0.0000 O   0  0
   19.9083  -12.8666    0.0000 O   0  0
   15.1750  -16.3618    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  8 15  1  0
  9 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 15 21  1  0
 15 22  1  1
 17 23  1  0
 18 24  2  0
 19 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 27 29  1  0
 27 30  1  6
 27 31  1  1
 29 32  1  1
  8 14  1  1
 11 12  1  0
 20 16  1  1
 19 23  1  0
 28 29  1  0
 18 33  1  0
 30 34  2  0
M  END
> <Source_Id>
C08950

> <Synonyms>
Gypsogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gypsogenin

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5953

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   -0.7276    0.4483    0.0000 C   0  0
   -0.7241    1.2379    0.0000 C   0  0
   -0.0414    0.0448    0.0000 O   0  0
   -1.4172    0.0552    0.0000 C   0  0
    0.6414    1.2345    0.0000 C   0  0
   -1.4138    1.6379    0.0000 C   0  0
    0.6379    0.4448    0.0000 C   0  0
   -2.1000    0.4517    0.0000 C   0  0
   -1.4207   -0.7690    0.0000 C   0  0
    1.3310    1.6276    0.0000 C   0  0
   -2.1000    1.2448    0.0000 C   0  0
   -1.4103    2.4345    0.0000 O   0  0
    1.3241    0.0448    0.0000 C   0  0
   -2.8172    0.0414    0.0000 O   0  0
   -2.1379   -1.1793    0.0000 C   0  0
   -0.7069   -1.1862    0.0000 O   0  0
    2.0138    1.2276    0.0000 C   0  0
    1.3379    2.4517    0.0000 O   0  0
   -2.8138    1.6586    0.0000 C   0  0
    2.0103    0.4379    0.0000 C   0  0
    1.3207   -0.7793    0.0000 C   0  0
   -2.1414   -2.0035    0.0000 C   0  0
    2.7310    1.6379    0.0000 C   0  0
    2.7241    0.0207    0.0000 O   0  0
    2.0345   -1.1931    0.0000 C   0  0  3  0  0  0
    0.6069   -1.1897    0.0000 O   0  0
   -2.8586   -2.4103    0.0000 C   0  0
   -1.4310   -2.4207    0.0000 C   0  0
    2.0310   -2.0207    0.0000 C   0  0
    2.7517   -0.7862    0.0000 C   0  0
    2.7448   -2.4345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  2  0
 10 17  2  0
 10 18  1  0
 11 19  1  0
 13 20  2  0
 13 21  1  0
 15 22  1  0
 17 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 25 29  1  0
 25 30  1  4
 29 31  1  0
  5  7  2  0
  8 11  1  0
 17 20  1  0
M  END
> <Source_Id>
C08951

> <Synonyms>
psi-Rhodomyrtoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
psi-Rhodomyrtoxin

> <Canonical_Smiles>
CCC(C)C(=O)c1c(O)c(C)c(O)c2c1oc3c(C(=O)CC(C)C)c(O)c(C)c(O)c23

> <MMDid>
5954

> <Molecular_Formula>
C24H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.183505

$$$$

  SciTegic01210910582D

 56 62  0  0  0  0            999 V2000
    1.8474  -14.9516    0.0000 C   0  0  1  0  0  0
    2.5692  -15.3698    0.0000 C   0  0  1  0  0  0
    1.1311  -15.3668    0.0000 O   0  0
    2.5671  -16.2035    0.0000 C   0  0  1  0  0  0
    3.2872  -14.9576    0.0000 O   0  0
    1.1302  -16.1958    0.0000 C   0  0  2  0  0  0
    1.8508  -16.6187    0.0000 C   0  0  2  0  0  0
    3.2851  -16.6150    0.0000 O   0  0
    0.4092  -16.6097    0.0000 C   0  0
    1.8427  -17.4351    0.0000 O   0  0
    2.5500  -12.0500    0.0000 C   0  0  1  0  0  0
    2.5562  -12.8825    0.0000 C   0  0  1  0  0  0
    1.8242  -11.6446    0.0000 O   0  0
    1.8430  -13.3052    0.0000 C   0  0  1  0  0  0
    3.2785  -13.2939    0.0000 O   0  0
    1.1141  -12.0690    0.0000 C   0  0  1  0  0  0
    1.8531  -14.1310    0.0000 O   0  0
    1.1190  -12.8968    0.0000 C   0  0  1  0  0  0
    0.3900  -11.6606    0.0000 C   0  0
    0.4071  -13.3242    0.0000 O   0  0
    0.3657  -10.8305    0.0000 O   0  0
   -0.3249  -12.0863    0.0000 O   0  0
    6.8606  -10.4009    0.0000 C   0  0  1  0  0  0
    7.5808   -9.9939    0.0000 C   0  0  1  0  0  0
    6.1472   -9.9835    0.0000 C   0  0  1  0  0  0
    6.8606  -11.2288    0.0000 C   0  0
    6.8537   -9.5696    0.0000 C   0  0
    7.5912   -9.1694    0.0000 C   0  0
    8.2866  -10.4112    0.0000 C   0  0
    7.5664  -10.8183    0.0000 C   0  0
    5.4235  -10.3940    0.0000 C   0  0  2  0  0  0
    6.1541   -9.1556    0.0000 C   0  0
    6.1403  -11.6427    0.0000 C   0  0
    8.3039   -8.7624    0.0000 C   0  0  1  0  0  0
    6.8744   -8.7486    0.0000 C   0  0
    9.0103  -10.0111    0.0000 C   0  0
    5.4201  -11.2253    0.0000 C   0  0  1  0  0  0
    4.7109   -9.9835    0.0000 C   0  0
    5.4166   -9.5662    0.0000 C   0  0
    9.0172   -9.1866    0.0000 C   0  0  1  0  0  0
    8.3218   -7.9345    0.0000 C   0  0
    4.7109  -11.6392    0.0000 C   0  0  1  0  0  0
    3.9906  -10.3940    0.0000 C   0  0
    9.7375   -8.7762    0.0000 C   0  0
    9.7341   -9.5972    0.0000 C   0  0
    9.0379   -7.5344    0.0000 C   0  0
    3.9906  -11.2253    0.0000 C   0  0  2  0  0  0
    4.9192  -12.4388    0.0000 C   0  0
    4.2866  -12.3554    0.0000 C   0  0
    9.7478   -7.9517    0.0000 C   0  0
   10.4467   -9.1797    0.0000 O   0  0
    9.7306  -10.4250    0.0000 O   0  0
    8.6205   -6.8107    0.0000 C   0  0
    9.2504   -6.7272    0.0000 C   0  0
    3.2669  -11.6427    0.0000 O   0  0
    5.3250  -13.1500    0.0000 O   0  0
 12 15  1  6
 13 16  1  0
 14 17  1  1
 14 18  1  0
 16 19  1  1
 18 20  1  6
 19 21  1  0
 19 22  2  0
 16 18  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
  6  7  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 24 28  1  0
 24 29  1  0
 24 30  1  6
 25 31  1  0
 25 32  1  1
 26 33  1  0
 28 34  1  0
 28 35  2  0
 29 36  1  0
 31 37  1  0
 31 38  1  0
 31 39  1  1
 34 40  1  0
 34 41  1  6
 37 42  1  0
 38 43  1  0
 40 44  1  0
 40 45  1  1
 41 46  1  0
 42 47  1  0
 42 48  1  6
 42 49  1  1
 44 50  1  0
 45 51  1  0
 45 52  2  0
 46 53  1  0
 46 54  1  0
 47 55  1  1
 32 35  1  0
 37 33  1  1
 36 40  1  0
 43 47  1  0
 46 50  1  0
 11 55  1  1
  1 17  1  1
 48 56  2  0
M  END
> <Source_Id>
C08952

> <Synonyms>
Gypsogenin 3-O-rhamnosylglucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gypsogenin 3-O-rhamnosylglucuronide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)[C@]3(C)C=O)O[C@@H]([C@H]2O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5955

> <Molecular_Formula>
C42H64O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.42961

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    2.2000  -13.6583    0.0000 C   0  0  1  0  0  0
    2.1981  -14.4899    0.0000 C   0  0  1  0  0  0
    1.4854  -13.2410    0.0000 O   0  0
    1.4756  -14.9005    0.0000 C   0  0  2  0  0  0
    2.9157  -14.9089    0.0000 O   0  0
    0.7658  -13.6533    0.0000 C   0  0
    0.7610  -14.4831    0.0000 C   0  0  2  0  0  0
    1.4737  -15.7320    0.0000 O   0  0
    0.0414  -14.8955    0.0000 O   0  0
    5.7960  -11.5963    0.0000 C   0  0  1  0  0  0
    6.5098  -12.0136    0.0000 C   0  0  2  0  0  0
    5.0753  -12.0067    0.0000 C   0  0  2  0  0  0
    5.8029  -10.7688    0.0000 C   0  0
    7.2270  -11.6067    0.0000 C   0  0  1  0  0  0
    6.5098  -12.8412    0.0000 C   0  0
    6.5029  -11.1825    0.0000 C   0  0
    5.0719  -12.8343    0.0000 C   0  0  1  0  0  0
    4.3581  -11.5929    0.0000 C   0  0
    5.0684  -11.1757    0.0000 C   0  0
    6.5236  -10.3619    0.0000 C   0  0
    7.2374  -10.7825    0.0000 C   0  0
    7.9305  -12.0239    0.0000 C   0  0
    7.2202  -12.4308    0.0000 C   0  0
    5.7891  -13.2550    0.0000 C   0  0
    4.3581  -13.2515    0.0000 C   0  0  1  0  0  0
    3.6408  -12.0067    0.0000 C   0  0
    7.9512  -10.3757    0.0000 C   0  0  1  0  0  0
    8.6512  -11.6239    0.0000 C   0  0
    3.6408  -12.8343    0.0000 C   0  0  2  0  0  0
    4.5684  -14.0515    0.0000 C   0  0
    3.9408  -13.9688    0.0000 C   0  0
    8.6615  -10.7998    0.0000 C   0  0  1  0  0  0
    7.9684   -9.5515    0.0000 C   0  0
    2.9201  -13.2515    0.0000 O   0  0
    9.3788  -10.3963    0.0000 C   0  0
    9.3719  -11.2101    0.0000 C   0  0
    8.6822   -9.1515    0.0000 C   0  0
    9.3926   -9.5722    0.0000 C   0  0
   10.0891  -10.7929    0.0000 O   0  0
    9.3684  -12.0412    0.0000 O   0  0
    9.0926   -8.4308    0.0000 C   0  0
    8.2650   -8.4308    0.0000 C   0  0
    4.9750  -14.7625    0.0000 O   0  0
  4  8  1  1
  7  9  1  1
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  1
 11 14  1  0
 11 15  1  0
 11 16  1  1
 12 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  1  6
 15 24  1  0
 17 25  1  0
 18 26  1  0
 21 27  1  0
 22 28  1  0
 25 29  1  0
 25 30  1  6
 25 31  1  1
 27 32  1  0
 27 33  1  6
 29 34  1  1
 32 35  1  0
 32 36  1  1
 33 37  1  0
 35 38  1  0
 36 39  1  0
 36 40  2  0
 37 41  1  0
 37 42  1  0
 17 24  1  1
 20 21  2  0
 26 29  1  0
 28 32  1  0
 37 38  1  0
  1 34  1  1
 30 43  1  0
M  END
> <Source_Id>
C08953

> <Synonyms>
Hederagenin 3-O-arabinoside
 Cauloside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hederagenin 3-O-arabinoside

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5956

> <Molecular_Formula>
C35H56O8

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.39752

$$$$

  SciTegic01210910582D

 53 59  0  0  0  0            999 V2000
    2.1871  -12.4151    0.0000 C   0  0  1  0  0  0
    2.1998  -13.2406    0.0000 C   0  0  2  0  0  0
    1.4669  -12.0075    0.0000 O   0  0
    2.9201  -13.6483    0.0000 O   0  0
    1.4829  -13.6610    0.0000 C   0  0  2  0  0  0
    0.7547  -12.4265    0.0000 C   0  0
    2.9234  -14.4764    0.0000 C   0  0  1  0  0  0
    0.7628  -13.2533    0.0000 C   0  0  2  0  0  0
    1.4923  -14.4924    0.0000 O   0  0
    3.6448  -14.8887    0.0000 C   0  0  1  0  0  0
    2.2096  -14.8984    0.0000 O   0  0
    0.0489  -13.6753    0.0000 O   0  0
    3.6542  -15.7202    0.0000 C   0  0  1  0  0  0
    4.3648  -14.4701    0.0000 O   0  0
    2.2112  -15.7294    0.0000 C   0  0  2  0  0  0
    2.9343  -16.1389    0.0000 C   0  0  2  0  0  0
    4.3727  -16.1309    0.0000 O   0  0
    1.4960  -16.1468    0.0000 C   0  0
    2.9389  -16.9716    0.0000 O   0  0
    6.4976  -10.7716    0.0000 C   0  0  1  0  0  0
    7.2149  -10.3647    0.0000 C   0  0  1  0  0  0
    5.7838  -10.3543    0.0000 C   0  0  1  0  0  0
    6.4976  -11.5991    0.0000 C   0  0
    6.4873   -9.9371    0.0000 C   0  0
    7.2218   -9.5371    0.0000 C   0  0
    7.9183  -10.7819    0.0000 C   0  0
    7.2045  -11.1888    0.0000 C   0  0
    5.0631  -10.7647    0.0000 C   0  0  2  0  0  0
    5.7907   -9.5267    0.0000 C   0  0
    5.7769  -12.0129    0.0000 C   0  0
    7.9390   -9.1336    0.0000 C   0  0  1  0  0  0
    6.5114   -9.1164    0.0000 C   0  0
    8.6390  -10.3819    0.0000 C   0  0
    5.0597  -11.5922    0.0000 C   0  0  1  0  0  0
    4.3459  -10.3509    0.0000 C   0  0
    5.0562   -9.9336    0.0000 C   0  0
    8.6459   -9.5578    0.0000 C   0  0  1  0  0  0
    7.9493   -8.3095    0.0000 C   0  0
    4.3459  -12.0095    0.0000 C   0  0  1  0  0  0
    3.6252  -10.7647    0.0000 C   0  0
    9.3666   -9.1543    0.0000 C   0  0
    9.3597   -9.9681    0.0000 C   0  0
    8.6700   -7.9095    0.0000 C   0  0
    3.6252  -11.5922    0.0000 C   0  0  2  0  0  0
    4.5562  -12.8095    0.0000 C   0  0
    3.9252  -12.7267    0.0000 C   0  0
    9.3769   -8.3302    0.0000 C   0  0
   10.0769   -9.5509    0.0000 O   0  0
    9.3562  -10.7957    0.0000 O   0  0
    9.0804   -7.1888    0.0000 C   0  0
    8.2493   -7.1888    0.0000 C   0  0
    2.9080  -12.0095    0.0000 O   0  0
    4.9625  -13.5208    0.0000 O   0  0
 13 17  1  6
 15 18  1  6
 16 19  1  1
  6  8  1  0
 15 16  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  7 10  1  0
  7 11  1  0
  8 12  1  1
 10 13  1  0
 10 14  1  6
 11 15  1  0
 13 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  1
 21 25  1  0
 21 26  1  0
 21 27  1  6
 22 28  1  0
 22 29  1  1
 23 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 28 34  1  0
 28 35  1  0
 28 36  1  1
 31 37  1  0
 31 38  1  6
 34 39  1  0
 35 40  1  0
 37 41  1  0
 37 42  1  1
 38 43  1  0
 39 44  1  0
 39 45  1  6
 39 46  1  1
 41 47  1  0
 42 48  1  0
 42 49  2  0
 43 50  1  0
 43 51  1  0
 44 52  1  1
 29 32  1  0
 34 30  1  1
 33 37  1  0
 40 44  1  0
 43 47  1  0
  1 52  1  1
 45 53  1  0
M  END
> <Source_Id>
C08954

> <Synonyms>
alpha-Hederin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Hederin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5957

> <Molecular_Formula>
C41H66O12

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.45543

$$$$

  SciTegic01210910582D

 52 58  0  0  0  0            999 V2000
    2.9125  -13.2375    0.0000 C   0  0  1  0  0  0
    2.9333  -14.0658    0.0000 C   0  0  2  0  0  0
    2.1858  -12.8414    0.0000 O   0  0
    3.6613  -14.4666    0.0000 O   0  0
    2.2214  -14.4946    0.0000 C   0  0  2  0  0  0
    1.4803  -13.2658    0.0000 C   0  0
    3.6713  -15.2929    0.0000 C   0  0  1  0  0  0
    1.4965  -14.0954    0.0000 C   0  0  2  0  0  0
    2.2406  -15.3259    0.0000 O   0  0
    4.3994  -15.6937    0.0000 C   0  0  1  0  0  0
    2.9626  -15.7233    0.0000 O   0  0
    0.7876  -14.5258    0.0000 O   0  0
    4.4169  -16.5280    0.0000 C   0  0  1  0  0  0
    5.1125  -15.2696    0.0000 O   0  0
    2.9756  -16.5513    0.0000 C   0  0  2  0  0  0
    3.7019  -16.9551    0.0000 C   0  0  2  0  0  0
    5.1401  -16.9301    0.0000 O   0  0
    2.2667  -16.9817    0.0000 C   0  0
    3.7181  -17.7847    0.0000 O   0  0
    7.2198  -11.5914    0.0000 C   0  0  1  0  0  0
    7.9371  -11.1845    0.0000 C   0  0  1  0  0  0
    6.5060  -11.1741    0.0000 C   0  0  1  0  0  0
    7.2198  -12.4190    0.0000 C   0  0
    7.2129  -10.7603    0.0000 C   0  0
    7.9474  -10.3603    0.0000 C   0  0
    8.6405  -11.6017    0.0000 C   0  0
    7.9267  -12.0086    0.0000 C   0  0
    5.7853  -11.5845    0.0000 C   0  0  2  0  0  0
    6.5129  -10.3465    0.0000 C   0  0
    6.4991  -12.8328    0.0000 C   0  0
    8.6612   -9.9534    0.0000 C   0  0  1  0  0  0
    7.2336   -9.9362    0.0000 C   0  0
    9.3612  -11.2017    0.0000 C   0  0
    5.7819  -12.4121    0.0000 C   0  0  1  0  0  0
    5.0681  -11.1707    0.0000 C   0  0
    5.7784  -10.7534    0.0000 C   0  0
    9.3716  -10.3776    0.0000 C   0  0  1  0  0  0
    8.6716   -9.1293    0.0000 C   0  0
    5.0681  -12.8293    0.0000 C   0  0
    4.3509  -11.5845    0.0000 C   0  0
   10.0888   -9.9741    0.0000 C   0  0
   10.0819  -10.7879    0.0000 C   0  0
    9.3922   -8.7293    0.0000 C   0  0
    4.3509  -12.4121    0.0000 C   0  0  2  0  0  0
    4.6509  -13.5466    0.0000 C   0  0
    5.2784  -13.6293    0.0000 C   0  0
   10.1026   -9.1500    0.0000 C   0  0
   10.7991  -10.3707    0.0000 O   0  0
   10.0784  -11.6155    0.0000 O   0  0
    9.8026   -8.0086    0.0000 C   0  0
    8.9750   -8.0086    0.0000 C   0  0
    3.6302  -12.8293    0.0000 O   0  0
 13 16  1  0
 13 17  1  6
 15 18  1  6
 16 19  1  1
  6  8  1  0
 15 16  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  7 10  1  0
  7 11  1  0
  8 12  1  1
 10 13  1  0
 10 14  1  6
 11 15  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  1
 21 25  1  0
 21 26  1  0
 21 27  1  6
 22 28  1  0
 22 29  1  1
 23 30  1  0
 25 31  1  0
 25 32  2  0
 26 33  1  0
 28 34  1  0
 28 35  1  0
 28 36  1  1
 31 37  1  0
 31 38  1  6
 34 39  1  0
 35 40  1  0
 37 41  1  0
 37 42  1  1
 38 43  1  0
 39 44  1  0
 39 45  1  0
 39 46  1  0
 41 47  1  0
 42 48  1  0
 42 49  2  0
 43 50  1  0
 43 51  1  0
 44 52  1  1
 29 32  1  0
 34 30  1  1
 33 37  1  0
 40 44  1  0
 43 47  1  0
  1 52  1  1
M  END
> <Source_Id>
C08955

> <Synonyms>
beta-Hederin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Hederin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5958

> <Molecular_Formula>
C41H66O11

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.460515

$$$$

  SciTegic01210910582D

 74 82  0  0  0  0            999 V2000
   11.4042  -18.9208    0.0000 C   0  0  1  0  0  0
   12.1287  -19.3366    0.0000 C   0  0  1  0  0  0
   10.6875  -19.3357    0.0000 O   0  0
   12.1269  -20.1642    0.0000 C   0  0  1  0  0  0
   12.8474  -18.9166    0.0000 O   0  0
   10.6884  -20.1615    0.0000 C   0  0  2  0  0  0
   11.4100  -20.5790    0.0000 C   0  0  2  0  0  0
   12.8434  -20.5731    0.0000 O   0  0
    9.9686  -20.5862    0.0000 C   0  0
   11.4074  -21.4067    0.0000 O   0  0
   14.9181  -14.2795    0.0000 C   0  0  2  0  0  0
   14.1916  -13.8892    0.0000 O   0  0
   14.9414  -15.1150    0.0000 C   0  0  1  0  0  0
   13.4911  -14.3223    0.0000 C   0  0  1  0  0  0
   14.2318  -15.5433    0.0000 C   0  0  2  0  0  0
   15.6679  -15.5055    0.0000 O   0  0
   13.5042  -15.1475    0.0000 C   0  0  2  0  0  0
   12.7599  -13.9333    0.0000 C   0  0
   14.2556  -16.3704    0.0000 O   0  0
   12.8023  -15.5760    0.0000 O   0  0
   12.7307  -13.1070    0.0000 O   0  0
   12.0890  -16.0108    0.0000 C   0  0  1  0  0  0
   12.0045  -12.7159    0.0000 C   0  0  1  0  0  0
   12.1052  -16.8378    0.0000 C   0  0  1  0  0  0
   11.3565  -15.6084    0.0000 O   0  0
   11.3062  -13.1464    0.0000 C   0  0  1  0  0  0
   11.9919  -11.8910    0.0000 O   0  0
   11.3949  -17.2742    0.0000 C   0  0  2  0  0  0
   12.8264  -17.2379    0.0000 O   0  0
   10.6516  -16.0353    0.0000 C   0  0  2  0  0  0
   10.5750  -12.7574    0.0000 C   0  0  2  0  0  0
   11.3271  -13.9720    0.0000 O   0  0
   11.2608  -11.4934    0.0000 C   0  0
   11.4098  -18.0965    0.0000 O   0  0
   10.6630  -16.8636    0.0000 C   0  0  2  0  0  0
    9.9273  -15.6335    0.0000 C   0  0
   10.5511  -11.9215    0.0000 C   0  0  1  0  0  0
    9.8701  -13.1842    0.0000 O   0  0
    9.9544  -17.2970    0.0000 O   0  0
    9.8230  -11.5342    0.0000 O   0  0
   19.9533  -11.4049    0.0000 C   0  0
   19.9422  -12.2295    0.0000 C   0  0  2  0  0  0
   20.6668  -11.0036    0.0000 C   0  0  1  0  0  0
   19.2398  -10.9856    0.0000 C   0  0
   19.2288  -12.6350    0.0000 C   0  0  1  0  0  0
   20.6523  -12.6454    0.0000 C   0  0
   19.9353  -13.0543    0.0000 C   0  0
   21.3768  -11.4304    0.0000 C   0  0  1  0  0  0
   20.6772  -10.1754    0.0000 C   0  0
   18.5263  -11.3980    0.0000 C   0  0
   18.5186  -12.2226    0.0000 C   0  0  2  0  0  0
   19.2288  -13.4632    0.0000 C   0  0
   19.2142  -11.7992    0.0000 C   0  0
   21.3658  -12.2475    0.0000 C   0  0  2  0  0  0
   22.0939  -11.0216    0.0000 C   0  0
   22.0904  -11.8351    0.0000 C   0  0
   21.3983   -9.7810    0.0000 C   0  0
   17.7906  -12.6316    0.0000 C   0  0  2  0  0  0
   18.5083  -13.8790    0.0000 C   0  0
   21.3624  -13.0799    0.0000 O   0  0
   22.1083  -10.1933    0.0000 C   0  0
   22.8039  -11.4159    0.0000 O   0  0
   22.0904  -12.6599    0.0000 O   0  0
   21.8107   -9.0599    0.0000 C   0  0
   20.9859   -9.0599    0.0000 C   0  0
   17.7906  -13.4563    0.0000 C   0  0  1  0  0  0
   17.0772  -12.2226    0.0000 C   0  0
   17.7906  -11.7992    0.0000 C   0  0
   17.0772  -13.8755    0.0000 C   0  0
   16.3602  -12.6316    0.0000 C   0  0
   16.3602  -13.4563    0.0000 C   0  0  2  0  0  0
   16.8589  -14.6754    0.0000 C   0  0
   17.2927  -14.6754    0.0000 C   0  0
   15.6398  -13.8755    0.0000 O   0  0
 31 38  1  1
 35 39  1  1
 37 40  1  6
 15 17  1  0
 30 35  1  0
 33 37  1  0
  6  9  1  6
  7 10  1  1
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
 22 20  1  1
 23 21  1  1
 22 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  1  6
 27 33  1  0
 28 34  1  6
 28 35  1  0
 30 36  1  6
 31 37  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 42 46  1  0
 42 47  1  6
 43 48  1  0
 43 49  1  6
 44 50  1  0
 45 51  1  0
 45 52  1  0
 45 53  1  1
 46 54  1  0
 48 55  1  0
 48 56  1  1
 49 57  1  0
 51 58  1  0
 52 59  1  0
 54 60  1  6
 55 61  1  0
 56 62  1  0
 56 63  2  0
 57 64  1  0
 57 65  1  0
 58 66  1  0
 58 67  1  0
 58 68  1  1
 66 69  1  0
 67 70  1  0
 69 71  1  0
 69 72  1  0
 69 73  1  0
 71 74  1  1
 48 54  1  0
 51 50  1  1
 57 61  1  0
 66 59  1  1
 70 71  1  0
 11 74  1  1
  1 34  1  1
M  END
> <Source_Id>
C08956

> <Synonyms>
Helianthoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helianthoside A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C7[C@@H]8CC(C)(C)CC[C@@]8([C@H](O)C[C@@]67C)C(=O)O)C4(C)C)O[C@@H]3CO[C@@H]9O
C[C@@H](O)[C@H](O)[C@H]9O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5959

> <Molecular_Formula>
C53H86O21

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1058.566165

$$$$

  SciTegic01210910582D

 42 47  0  0  0  0            999 V2000
   19.5414  -12.9817    0.0000 C   0  0  1  0  0  0
   18.8345  -12.5576    0.0000 C   0  0
   19.5345  -13.8058    0.0000 C   0  0
   20.2621  -12.5782    0.0000 C   0  0
   20.2552  -13.3920    0.0000 C   0  0
   18.1138  -12.9610    0.0000 C   0  0
   18.8448  -11.7334    0.0000 C   0  0
   18.8138  -14.2058    0.0000 C   0  0
   20.2724  -11.7541    0.0000 C   0  0
   20.9724  -12.9748    0.0000 O   0  0
   20.2517  -14.2196    0.0000 O   0  0
   18.1035  -13.7886    0.0000 C   0  0  1  0  0  0
   17.4000  -12.5403    0.0000 C   0  0
   19.5655  -11.3334    0.0000 C   0  0  2  0  0  0
   18.1345  -11.3093    0.0000 C   0  0
   17.3897  -14.1955    0.0000 C   0  0  1  0  0  0
   18.0966  -14.6127    0.0000 C   0  0
   16.6828  -12.9506    0.0000 C   0  0
   19.5759  -10.5058    0.0000 C   0  0
   16.6759  -13.7782    0.0000 C   0  0  2  0  0  0
   17.3897  -15.0231    0.0000 C   0  0
   17.3793  -13.3610    0.0000 C   0  0
   15.9552  -14.1886    0.0000 C   0  0  2  0  0  0
   16.6690  -15.4369    0.0000 C   0  0
   15.9517  -15.0162    0.0000 C   0  0  1  0  0  0
   15.2414  -13.7748    0.0000 C   0  0
   15.9483  -13.3575    0.0000 C   0  0
   15.2414  -15.4334    0.0000 C   0  0
   14.5207  -14.1886    0.0000 C   0  0
   14.5207  -15.0162    0.0000 C   0  0  2  0  0  0
   14.8172  -16.1472    0.0000 C   0  0
   15.4517  -16.2334    0.0000 C   0  0
   13.8034  -15.4334    0.0000 O   0  0
   13.3828  -16.1472    0.0000 C   0  0  2  0  0  0
   12.6621  -15.7369    0.0000 O   0  0
   13.2103  -16.9541    0.0000 C   0  0  1  0  0  0
   12.0517  -16.2920    0.0000 C   0  0  1  0  0  0
   12.3897  -17.0472    0.0000 C   0  0  2  0  0  0
   13.6207  -17.6713    0.0000 O   0  0
   11.6310  -15.5679    0.0000 C   0  0
   11.7966  -17.6300    0.0000 O   0  0
   12.0414  -14.8472    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
 12 16  1  0
 12 17  1  6
 13 18  1  0
 14 19  1  1
 16 20  1  0
 16 21  1  0
 16 22  1  1
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 30 33  1  1
 34 33  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 38 36  1  0
 36 39  1  6
 37 40  1  1
 38 41  1  1
 40 42  1  0
  8 12  1  0
  9 14  1  0
 20 18  1  1
 25 24  1  1
 29 30  1  0
 37 38  1  0
M  END
> <Source_Id>
C08957

> <Synonyms>
Ilexolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ilexolide A

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1C)C(=O)O

> <MMDid>
5960

> <Molecular_Formula>
C35H54O7

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.386955

$$$$

  SciTegic01210910582D

 66 73  0  0  0  0            999 V2000
   14.1792  -18.0458    0.0000 C   0  0  2  0  0  0
   13.4621  -18.4491    0.0000 O   0  0
   14.8905  -18.4629    0.0000 C   0  0  1  0  0  0
   13.4548  -19.2724    0.0000 C   0  0  1  0  0  0
   14.8852  -19.2914    0.0000 C   0  0  2  0  0  0
   15.6082  -18.0601    0.0000 O   0  0
   14.1676  -19.6943    0.0000 C   0  0  1  0  0  0
   12.7303  -19.6888    0.0000 C   0  0
   15.5966  -19.7085    0.0000 O   0  0
   14.1591  -20.5265    0.0000 O   0  0
   14.8874  -15.1616    0.0000 C   0  0  1  0  0  0
   14.8918  -15.9924    0.0000 C   0  0  1  0  0  0
   14.1704  -14.7540    0.0000 O   0  0
   14.1760  -16.4004    0.0000 C   0  0  2  0  0  0
   15.6066  -16.4036    0.0000 O   0  0
   13.4583  -15.1680    0.0000 C   0  0  1  0  0  0
   13.4611  -15.9893    0.0000 C   0  0  1  0  0  0
   14.1841  -17.2247    0.0000 O   0  0
   12.7404  -14.7551    0.0000 C   0  0
   12.7473  -16.4007    0.0000 O   0  0
   12.7387  -13.9266    0.0000 O   0  0
   12.0429  -16.8231    0.0000 C   0  0  2  0  0  0
   11.3248  -16.4040    0.0000 O   0  0
   12.0407  -17.6484    0.0000 C   0  0  1  0  0  0
   10.6085  -16.8126    0.0000 C   0  0  1  0  0  0
   11.3177  -18.0608    0.0000 C   0  0  2  0  0  0
   12.7458  -18.0661    0.0000 O   0  0
   10.5991  -17.6420    0.0000 C   0  0  2  0  0  0
    9.8932  -16.4008    0.0000 C   0  0
   11.3017  -18.8860    0.0000 O   0  0
    9.8844  -18.0536    0.0000 O   0  0
    9.8928  -15.5684    0.0000 O   0  0
   19.1822  -13.5218    0.0000 C   0  0  1  0  0  0
   19.9020  -13.1105    0.0000 C   0  0  1  0  0  0
   18.4768  -13.1070    0.0000 C   0  0  1  0  0  0
   19.1822  -14.3466    0.0000 C   0  0
   19.1788  -12.6936    0.0000 C   0  0
   19.9089  -12.2892    0.0000 C   0  0
   20.6073  -13.5321    0.0000 C   0  0
   19.8909  -13.9393    0.0000 C   0  0
   17.7612  -13.5149    0.0000 C   0  0  2  0  0  0
   18.4837  -12.2789    0.0000 C   0  0
   18.4699  -14.7606    0.0000 C   0  0
   20.6246  -11.8862    0.0000 C   0  0  1  0  0  0
   19.2036  -11.8759    0.0000 C   0  0
   21.3230  -13.1319    0.0000 C   0  0
   17.7578  -14.3397    0.0000 C   0  0  1  0  0  0
   17.0490  -13.1036    0.0000 C   0  0
   17.7543  -12.6860    0.0000 C   0  0
   21.3299  -12.3106    0.0000 C   0  0  1  0  0  0
   20.6391  -11.0683    0.0000 C   0  0
   17.0490  -14.7530    0.0000 C   0  0
   16.3292  -13.5149    0.0000 C   0  0
   22.0539  -11.9110    0.0000 C   0  0
   22.0428  -12.7178    0.0000 C   0  0
   21.3513  -10.6681    0.0000 C   0  0
   16.3292  -14.3397    0.0000 C   0  0  2  0  0  0
   16.6204  -15.4701    0.0000 C   0  0
   17.2518  -15.5501    0.0000 C   0  0
   22.0642  -11.0821    0.0000 C   0  0
   22.7557  -12.3071    0.0000 O   0  0
   22.0393  -13.5425    0.0000 O   0  0
   21.7620   -9.9448    0.0000 C   0  0
   20.9372   -9.9448    0.0000 C   0  0
   15.6059  -14.7530    0.0000 O   0  0
   12.0166  -19.2749    0.0000 O   0  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  1
 17 20  1  6
 19 21  1  0
 22 20  1  1
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 25 29  1  1
 26 30  1  1
 28 31  1  6
 29 32  1  0
 16 17  1  0
 26 28  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  0
 34 40  1  6
 35 41  1  0
 35 42  1  1
 36 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 41 47  1  0
 41 48  1  0
 41 49  1  1
 44 50  1  0
 44 51  1  6
 47 52  1  0
 48 53  1  0
 50 54  1  0
 50 55  1  1
 51 56  1  0
 52 57  1  0
 52 58  1  0
 52 59  1  0
 54 60  1  0
 55 61  1  0
 55 62  2  0
 56 63  1  0
 56 64  1  0
 57 65  1  1
 42 45  1  0
 47 43  1  1
 46 50  1  0
 53 57  1  0
 56 60  1  0
 11 65  1  1
  1 18  1  1
  8 66  1  0
M  END
> <Source_Id>
C08958

> <Synonyms>
Lemmatoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lemmatoxin

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]3
4C)[C@@H]2C1)C(=O)O

> <MMDid>
5961

> <Molecular_Formula>
C48H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.51882

$$$$

  SciTegic01210910582D

 69 76  0  0  0  0            999 V2000
    2.9750  -17.7083    0.0000 C   0  0  2  0  0  0
    2.2642  -18.1274    0.0000 O   0  0
    3.7009  -18.1154    0.0000 C   0  0  1  0  0  0
    2.2751  -18.9600    0.0000 C   0  0  2  0  0  0
    3.7065  -18.9470    0.0000 C   0  0  2  0  0  0
    4.4116  -17.6962    0.0000 O   0  0
    1.5644  -19.3792    0.0000 C   0  0
    2.9927  -19.3679    0.0000 C   0  0  2  0  0  0
    4.4255  -19.3492    0.0000 O   0  0
    0.8452  -18.9770    0.0000 O   0  0
    0.1362  -19.3991    0.0000 C   0  0  2  0  0  0
   -0.5848  -18.9853    0.0000 O   0  0
    0.1421  -20.2299    0.0000 C   0  0  1  0  0  0
   -1.3033  -19.4049    0.0000 C   0  0  1  0  0  0
   -0.5747  -20.6524    0.0000 C   0  0  2  0  0  0
    0.8596  -20.6377    0.0000 O   0  0
   -1.2978  -20.2366    0.0000 C   0  0  2  0  0  0
   -2.0276  -18.9939    0.0000 C   0  0
   -0.5679  -21.4794    0.0000 O   0  0
   -2.0006  -20.6551    0.0000 O   0  0
   -2.0267  -18.1664    0.0000 O   0  0
    3.6958  -14.8083    0.0000 C   0  0  1  0  0  0
    3.6979  -15.6435    0.0000 C   0  0  1  0  0  0
    2.9773  -14.4025    0.0000 O   0  0
    2.9822  -16.0565    0.0000 C   0  0  1  0  0  0
    4.4130  -16.0552    0.0000 O   0  0
    2.2631  -14.8212    0.0000 C   0  0  1  0  0  0
    2.9830  -16.8869    0.0000 O   0  0
    2.2671  -15.6447    0.0000 C   0  0  1  0  0  0
    1.5480  -14.4095    0.0000 C   0  0
    1.5451  -16.0630    0.0000 O   0  0
    1.5460  -13.5744    0.0000 O   0  0
    7.9913  -13.1677    0.0000 C   0  0  1  0  0  0
    8.7087  -12.7572    0.0000 C   0  0  1  0  0  0
    7.2814  -12.7503    0.0000 C   0  0  1  0  0  0
    7.9913  -13.9859    0.0000 C   0  0
    7.9844  -12.3322    0.0000 C   0  0
    8.7156  -11.9355    0.0000 C   0  0
    9.4152  -13.1746    0.0000 C   0  0
    8.6977  -13.5823    0.0000 C   0  0
    6.5603  -13.1573    0.0000 C   0  0  2  0  0  0
    7.2848  -11.9251    0.0000 C   0  0
    7.2703  -14.4040    0.0000 C   0  0
    9.4324  -11.5277    0.0000 C   0  0  1  0  0  0
    8.0051  -11.5139    0.0000 C   0  0
   10.1293  -12.7745    0.0000 C   0  0
    6.5569  -13.9824    0.0000 C   0  0  1  0  0  0
    5.8428  -12.7503    0.0000 C   0  0
    6.5535  -12.3288    0.0000 C   0  0
   10.1397  -11.9527    0.0000 C   0  0  1  0  0  0
    9.4428  -10.7102    0.0000 C   0  0
    5.8428  -14.4005    0.0000 C   0  0  1  0  0  0
    5.1294  -13.1573    0.0000 C   0  0  1  0  0  0
   10.8530  -11.5526    0.0000 C   0  0
   10.8427  -12.3674    0.0000 C   0  0
   10.1638  -10.3059    0.0000 C   0  0
    5.1294  -13.9824    0.0000 C   0  0  2  0  0  0
    6.0587  -15.1974    0.0000 C   0  0
    5.4254  -15.1139    0.0000 C   0  0
    4.4154  -12.7503    0.0000 O   0  0
   10.8634  -10.7275    0.0000 C   0  0
   11.5637  -11.9492    0.0000 O   0  0
   10.8392  -13.1926    0.0000 O   0  0
   10.5639   -9.5926    0.0000 C   0  0
    9.7388   -9.5926    0.0000 C   0  0
    4.4154  -14.4005    0.0000 O   0  0
    6.8874  -15.1974    0.0000 O   0  0
    5.8359  -15.9949    0.0000 O   0  0
    2.9875  -20.1917    0.0000 O   0  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
  5  8  1  0
 15 17  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  1
  4  8  1  0
  5  9  1  1
  7 10  1  0
 11 10  1  1
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 25 28  1  1
 25 29  1  0
 27 30  1  1
 29 31  1  6
 30 32  1  0
 27 29  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 33 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  0
 34 40  1  6
 35 41  1  0
 35 42  1  1
 36 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 41 47  1  0
 41 48  1  0
 41 49  1  1
 44 50  1  0
 44 51  1  6
 47 52  1  0
 48 53  1  0
 50 54  1  0
 50 55  1  1
 51 56  1  0
 52 57  1  0
 52 58  1  6
 52 59  1  1
 53 60  1  1
 54 61  1  0
 55 62  1  0
 55 63  2  0
 56 64  1  0
 56 65  1  0
 57 66  1  1
 58 67  1  0
 58 68  2  0
 42 45  1  0
 47 43  1  1
 46 50  1  0
 53 57  1  0
 56 61  1  0
 22 66  1  1
  1 28  1  1
 14 17  1  0
  8 69  1  6
M  END
> <Source_Id>
C08959

> <Synonyms>
Medicagenic acid 3-O-triglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Medicagenic acid 3-O-triglucoside

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)([C@@H]
5CC[C@@]34C)C(=O)O)[C@@H]2C1)C(=O)O

> <MMDid>
5962

> <Molecular_Formula>
C48H76O21

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.487915

$$$$

  SciTegic01210910582D

 72 80  0  0  0  0            999 V2000
   13.3959  -14.2583    0.0000 C   0  0  1  0  0  0
   13.4163  -15.0896    0.0000 C   0  0  2  0  0  0
   12.6614  -13.8651    0.0000 O   0  0
   14.1404  -15.4858    0.0000 O   0  0
   12.7026  -15.5199    0.0000 C   0  0  2  0  0  0
   11.9594  -14.2971    0.0000 C   0  0
   14.1559  -16.3104    0.0000 C   0  0  1  0  0  0
   11.9754  -15.1220    0.0000 C   0  0  2  0  0  0
   12.7268  -16.3446    0.0000 O   0  0
   14.8864  -16.7179    0.0000 C   0  0  2  0  0  0
   13.4495  -16.7360    0.0000 O   0  0
   11.2681  -15.5551    0.0000 O   0  0
   15.5944  -16.2893    0.0000 O   0  0
   14.8972  -17.5439    0.0000 C   0  0  2  0  0  0
   13.4597  -17.5703    0.0000 C   0  0
   16.3122  -16.6898    0.0000 C   0  0  1  0  0  0
   14.1871  -17.9762    0.0000 C   0  0  2  0  0  0
   15.6227  -17.9448    0.0000 O   0  0
   17.0239  -16.2631    0.0000 C   0  0  1  0  0  0
   16.3284  -17.5147    0.0000 O   0  0
   14.1997  -18.7992    0.0000 O   0  0
   17.7523  -16.6656    0.0000 C   0  0  1  0  0  0
   17.0177  -15.4358    0.0000 O   0  0
   17.0485  -17.9253    0.0000 C   0  0
   18.4654  -16.2437    0.0000 O   0  0
   17.7621  -17.4950    0.0000 C   0  0  2  0  0  0
   19.1879  -16.6429    0.0000 C   0  0  2  0  0  0
   18.4876  -17.8959    0.0000 O   0  0
   19.1950  -17.4755    0.0000 O   0  0
   19.8979  -16.2192    0.0000 C   0  0  1  0  0  0
   19.9241  -17.8783    0.0000 C   0  0  1  0  0  0
   20.6180  -16.6298    0.0000 C   0  0  2  0  0  0
   19.8835  -15.3913    0.0000 O   0  0
   20.6275  -17.4510    0.0000 C   0  0  2  0  0  0
   19.9319  -18.7026    0.0000 C   0  0
   21.3334  -16.1965    0.0000 O   0  0
   21.3596  -17.8556    0.0000 O   0  0
   19.2189  -19.1246    0.0000 O   0  0
   18.4107  -12.2152    0.0000 C   0  0  1  0  0  0
   17.6930  -12.6172    0.0000 C   0  0  1  0  0  0
   18.4218  -11.3898    0.0000 C   0  0
   19.1214  -12.6276    0.0000 C   0  0
   18.4072  -13.0330    0.0000 C   0  0
   16.9822  -12.1972    0.0000 C   0  0  1  0  0  0
   17.6930  -13.4427    0.0000 C   0  0
   17.6895  -11.7842    0.0000 C   0  0
   19.1394  -10.9767    0.0000 C   0  0  1  0  0  0
   17.7110  -10.9622    0.0000 C   0  0
   19.8391  -12.2297    0.0000 C   0  0  2  0  0  0
   16.2645  -12.6096    0.0000 C   0  0  2  0  0  0
   16.9933  -11.3718    0.0000 C   0  0
   16.9788  -13.8626    0.0000 C   0  0
   19.8502  -11.4043    0.0000 C   0  0  1  0  0  0
   19.1498  -10.1623    0.0000 C   0  0
   19.8322  -13.0552    0.0000 O   0  0
   16.2611  -13.4427    0.0000 C   0  0  1  0  0  0
   15.5469  -12.1972    0.0000 C   0  0
   16.2611  -11.7807    0.0000 C   0  0
   20.5713  -10.9981    0.0000 C   0  0
   20.5644  -11.8166    0.0000 C   0  0
   19.8716   -9.7638    0.0000 C   0  0
   15.5469  -13.8515    0.0000 C   0  0
   14.8326  -12.6096    0.0000 C   0  0
   20.5782  -10.1803    0.0000 C   0  0
   21.2710  -11.3967    0.0000 O   0  0
   20.5568  -12.6420    0.0000 O   0  0
   20.2770   -9.0539    0.0000 C   0  0
   19.4516   -9.0539    0.0000 C   0  0
   14.8326  -13.4427    0.0000 C   0  0  2  0  0  0
   15.1304  -14.5657    0.0000 C   0  0
   15.7582  -14.6556    0.0000 C   0  0
   14.1150  -13.8515    0.0000 O   0  0
 35 38  1  0
  6  8  1  0
 15 17  1  0
 24 26  1  0
 32 34  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  7 10  1  0
  7 11  1  0
  8 12  1  1
 10 13  1  6
 10 14  1  0
 11 15  1  0
 16 13  1  1
 14 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  1
 19 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  1
 22 26  1  0
 27 25  1  1
 26 28  1  1
 27 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 31 35  1  1
 32 36  1  1
 34 37  1  6
 39 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  1  6
 40 44  1  0
 40 45  1  0
 40 46  1  1
 41 47  1  0
 41 48  2  0
 42 49  1  0
 44 50  1  0
 44 51  1  1
 45 52  1  0
 47 53  1  0
 47 54  1  6
 49 55  1  6
 50 56  1  0
 50 57  1  0
 50 58  1  1
 53 59  1  0
 53 60  1  1
 54 61  1  0
 56 62  1  0
 57 63  1  0
 59 64  1  0
 60 65  1  0
 60 66  2  0
 61 67  1  0
 61 68  1  0
 62 69  1  0
 62 70  1  0
 62 71  1  0
 69 72  1  1
 48 51  1  0
 49 53  1  0
 56 52  1  1
 61 64  1  0
 63 69  1  0
  1 72  1  1
M  END
> <Source_Id>
C08960

> <Synonyms>
Musennin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Musennin

> <Canonical_Smiles>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)
C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5963

> <Molecular_Formula>
C51H82O21

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.534865

$$$$

  SciTegic01210910582D

 65 71  0  0  0  0            999 V2000
   17.0291  -11.0417    0.0000 C   0  0  2  0  0  0
   17.7402  -10.6351    0.0000 O   0  0
   16.3216  -10.6240    0.0000 C   0  0  1  0  0  0
   17.7548   -9.8192    0.0000 C   0  0  1  0  0  0
   16.3291   -9.8037    0.0000 C   0  0  2  0  0  0
   15.6070  -11.0313    0.0000 O   0  0
   17.0437   -9.4034    0.0000 C   0  0  2  0  0  0
   18.4548   -9.4188    0.0000 C   0  0
   15.6216   -9.3922    0.0000 O   0  0
   17.0437   -8.5965    0.0000 O   0  0
   14.9123  -14.7093    0.0000 C   0  0  1  0  0  0
   15.6199  -15.1227    0.0000 C   0  0  2  0  0  0
   14.2088  -15.1193    0.0000 C   0  0  2  0  0  0
   14.9234  -13.8918    0.0000 C   0  0
   16.3241  -14.7231    0.0000 C   0  0  1  0  0  0
   15.6199  -15.9435    0.0000 C   0  0
   15.6130  -14.2985    0.0000 C   0  0
   14.1978  -15.9366    0.0000 C   0  0  1  0  0  0
   13.4936  -14.7093    0.0000 C   0  0
   14.1944  -14.2950    0.0000 C   0  0
   15.6268  -13.4887    0.0000 C   0  0  2  0  0  0
   16.3310  -13.9022    0.0000 C   0  0  2  0  0  0
   17.7317  -14.7341    0.0000 C   0  0
   16.3207  -15.5370    0.0000 C   0  0
   14.9088  -16.3543    0.0000 C   0  0  1  0  0  0
   13.4936  -16.3468    0.0000 C   0  0
   12.7791  -15.1193    0.0000 C   0  0
   15.6268  -12.6644    0.0000 O   0  0
   17.0420  -13.5025    0.0000 C   0  0  2  0  0  0
   17.7462  -13.9201    0.0000 C   0  0
   14.8985  -17.1676    0.0000 O   0  0
   12.7791  -15.9366    0.0000 C   0  0  2  0  0  0
   13.0802  -17.0543    0.0000 C   0  0
   13.6994  -17.1392    0.0000 C   0  0
   17.0386  -12.6892    0.0000 C   0  0  1  0  0  0
   14.8916  -17.9918    0.0000 C   0  0  1  0  0  0
   12.0757  -16.3468    0.0000 O   0  0
   17.0351  -11.8684    0.0000 O   0  0
   17.7393  -12.2784    0.0000 C   0  0
   16.3241  -12.2819    0.0000 C   0  0
   15.6130  -18.3916    0.0000 C   0  0  2  0  0  0
   14.1875  -18.4095    0.0000 O   0  0
   18.4539  -12.6858    0.0000 C   0  0
   16.3096  -17.9780    0.0000 O   0  0
   15.6165  -19.2124    0.0000 C   0  0  2  0  0  0
   14.1978  -19.2304    0.0000 C   0  0  1  0  0  0
   19.1614  -12.2715    0.0000 C   0  0
   17.0317  -18.3847    0.0000 C   0  0  1  0  0  0
   14.9123  -19.6335    0.0000 C   0  0  1  0  0  0
   16.3345  -19.6155    0.0000 O   0  0
   13.4936  -19.6439    0.0000 C   0  0
   19.8649  -12.6782    0.0000 C   0  0
   17.7393  -17.9815    0.0000 C   0  0  1  0  0  0
   17.0317  -19.2020    0.0000 O   0  0
   14.9234  -20.4578    0.0000 O   0  0
   20.5725  -12.2715    0.0000 C   0  0
   19.8614  -13.4990    0.0000 C   0  0
   18.4428  -18.3881    0.0000 C   0  0  2  0  0  0
   17.7393  -19.6086    0.0000 C   0  0
   18.4393  -19.2055    0.0000 C   0  0  1  0  0  0
   19.1504  -17.9815    0.0000 O   0  0
   19.1504  -19.6121    0.0000 O   0  0
   12.7762  -19.2367    0.0000 O   0  0
   19.1676   -9.8341    0.0000 O   0  0
   17.7418  -17.1565    0.0000 O   0  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
  1  2  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 22 15  1  6
 15 23  1  0
 15 24  1  6
 16 25  1  0
 18 26  1  1
 19 27  1  0
 21 28  1  1
 22 29  1  0
 23 30  1  0
 25 31  1  6
 26 32  1  0
 26 33  1  0
 26 34  1  0
 29 35  1  0
 36 31  1  1
 32 37  1  1
 35 38  1  1
 35 39  1  0
 35 40  1  6
 36 41  1  0
 36 42  1  0
 39 43  1  0
 41 44  1  6
 41 45  1  0
 42 46  1  0
 43 47  1  0
 48 44  1  1
 45 49  1  0
 45 50  1  1
 46 51  1  1
 47 52  2  0
 48 53  1  0
 48 54  1  0
 49 55  1  6
 52 56  1  0
 52 57  1  0
 53 58  1  0
 54 59  1  0
 58 60  1  0
 58 61  1  1
 60 62  1  6
 18 25  1  0
 21 22  1  0
 27 32  1  0
 29 30  1  1
 46 49  1  0
 59 60  1  0
  1  3  1  0
  1 38  1  1
  2  4  1  0
 51 63  1  0
  8 64  1  0
  3  5  1  0
 53 65  1  6
M  END
> <Source_Id>
C08961

> <Synonyms>
Notoginsenoside R1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Notoginsenoside R1

> <Canonical_Smiles>
CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](C[C@@]34C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@
@H](O)[C@H](O)[C@H]7O)C

> <MMDid>
5964

> <Molecular_Formula>
C47H80O18

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.53447

$$$$

  SciTegic01210910582D

 66 73  0  0  0  0            999 V2000
    2.1958  -14.4750    0.0000 C   0  0  2  0  0  0
    1.4671  -14.0816    0.0000 O   0  0
    2.2112  -15.3020    0.0000 C   0  0  1  0  0  0
    0.7647  -14.5093    0.0000 C   0  0  1  0  0  0
    1.5034  -15.7394    0.0000 C   0  0  2  0  0  0
    2.9396  -15.7032    0.0000 O   0  0
    0.7780  -15.3399    0.0000 C   0  0  2  0  0  0
    0.0308  -14.1178    0.0000 C   0  0
    1.5318  -16.5657    0.0000 O   0  0
    0.0710  -15.7690    0.0000 O   0  0
    0.0072  -13.2902    0.0000 O   0  0
   -0.6731  -14.5486    0.0000 O   0  0
   -0.6374  -16.1934    0.0000 C   0  0  1  0  0  0
   -0.6257  -17.0271    0.0000 C   0  0  1  0  0  0
   -1.3709  -15.7856    0.0000 O   0  0
   -1.3422  -17.4431    0.0000 C   0  0  1  0  0  0
    0.0950  -17.4279    0.0000 O   0  0
   -2.0816  -16.2213    0.0000 C   0  0  2  0  0  0
   -2.0693  -17.0467    0.0000 C   0  0  2  0  0  0
   -1.3243  -18.2727    0.0000 O   0  0
   -2.8001  -15.8091    0.0000 C   0  0
   -2.7692  -17.4556    0.0000 O   0  0
    8.6508  -11.6254    0.0000 C   0  0  2  0  0  0
    7.9372  -11.2020    0.0000 C   0  0  2  0  0  0
    8.6439  -12.4426    0.0000 C   0  0
    9.3642  -12.0302    0.0000 C   0  0
    9.3719  -11.2199    0.0000 C   0  0
    7.2203  -11.5999    0.0000 C   0  0
    7.9552  -10.3773    0.0000 C   0  0
    7.9193  -12.8514    0.0000 C   0  0
   10.0777  -11.6143    0.0000 O   0  0
    9.3573  -12.8659    0.0000 O   0  0
    9.3822  -10.3987    0.0000 C   0  0
    7.2134  -12.4246    0.0000 C   0  0  1  0  0  0
    6.5102  -11.1841    0.0000 C   0  0
    8.6763   -9.9794    0.0000 C   0  0
   10.7913  -12.0156    0.0000 C   0  0  2  0  0  0
    6.4922  -12.8370    0.0000 C   0  0  1  0  0  0
    7.2023  -13.2527    0.0000 C   0  0
    5.7967  -11.5895    0.0000 C   0  0
    8.2529   -9.2548    0.0000 C   0  0
    9.0887   -9.2548    0.0000 C   0  0
   10.7988  -12.8404    0.0000 O   0  0
   11.5089  -11.5999    0.0000 C   0  0  1  0  0  0
    5.7898  -12.4211    0.0000 C   0  0  2  0  0  0
    6.4922  -13.6616    0.0000 C   0  0
    6.4922  -12.0053    0.0000 C   0  0
   11.5158  -13.2603    0.0000 C   0  0  1  0  0  0
   12.2259  -12.0053    0.0000 C   0  0  2  0  0  0
   11.5089  -10.7717    0.0000 O   0  0
    5.0652  -12.8301    0.0000 C   0  0  2  0  0  0
    5.7822  -14.0706    0.0000 C   0  0
   12.2293  -12.8370    0.0000 C   0  0  2  0  0  0
   11.5193  -14.0885    0.0000 C   0  0
   12.9504  -11.5930    0.0000 O   0  0
    5.0652  -13.6582    0.0000 C   0  0  1  0  0  0
    4.3517  -12.4177    0.0000 C   0  0
    5.0617  -12.0018    0.0000 C   0  0
   12.9539  -13.2492    0.0000 O   0  0
    4.3517  -14.0706    0.0000 C   0  0
    3.6348  -12.8301    0.0000 C   0  0
    3.6348  -13.6582    0.0000 C   0  0  2  0  0  0
    4.5630  -14.8663    0.0000 C   0  0
    4.1328  -14.8663    0.0000 C   0  0
    2.9137  -14.0706    0.0000 O   0  0
   10.8065  -14.5040    0.0000 O   0  0
 18 19  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  8 12  2  0
 13 10  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  1  6
 18 21  1  6
 19 22  1  1
 23 24  1  0
 23 25  1  0
 23 26  1  1
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  2  0
 29 36  1  0
 37 31  1  1
 34 38  1  0
 34 39  1  6
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  1  0
 38 45  1  0
 38 46  1  0
 38 47  1  1
 43 48  1  0
 44 49  1  0
 44 50  1  6
 45 51  1  0
 46 52  1  0
 48 53  1  0
 48 54  1  1
 49 55  1  1
 51 56  1  0
 51 57  1  0
 51 58  1  1
 53 59  1  6
 56 60  1  0
 57 61  1  0
 60 62  1  0
 60 63  1  0
 60 64  1  0
 62 65  1  1
 30 34  1  0
 33 36  1  0
 45 40  1  1
 49 53  1  0
 56 52  1  1
 61 62  1  0
  1 65  1  1
  5  7  1  0
 54 66  1  0
M  END
> <Source_Id>
C08962

> <Synonyms>
Olaxoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Olaxoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)O[C@@H]2C(=O)O)[C
@H](O)[C@H](O)[C@H]1O

> <MMDid>
5965

> <Molecular_Formula>
C48H76O18

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.50317

$$$$

  SciTegic01210910582D

 66 73  0  0  0  0            999 V2000
   12.0208  -15.7000    0.0000 C   0  0  2  0  0  0
   11.2928  -15.3020    0.0000 O   0  0
   12.0376  -16.5280    0.0000 C   0  0  1  0  0  0
   10.5797  -15.7288    0.0000 C   0  0  1  0  0  0
   11.3316  -16.9666    0.0000 C   0  0  2  0  0  0
   12.7639  -16.9231    0.0000 O   0  0
   10.6018  -16.5655    0.0000 C   0  0  2  0  0  0
    9.8582  -15.3349    0.0000 C   0  0
   11.3484  -17.7945    0.0000 O   0  0
    9.8924  -16.9983    0.0000 O   0  0
    9.8414  -14.5070    0.0000 O   0  0
   14.8805  -14.0164    0.0000 C   0  0  1  0  0  0
   14.8919  -14.8431    0.0000 C   0  0  1  0  0  0
   14.1510  -13.6112    0.0000 O   0  0
   14.1762  -15.2740    0.0000 C   0  0  2  0  0  0
   15.6197  -15.2513    0.0000 O   0  0
   13.4436  -14.0347    0.0000 C   0  0  1  0  0  0
   13.4484  -14.8657    0.0000 C   0  0  1  0  0  0
   14.1888  -16.1054    0.0000 O   0  0
   15.6310  -16.0781    0.0000 C   0  0  2  0  0  0
   12.7153  -13.6342    0.0000 C   0  0
   12.7392  -15.2923    0.0000 O   0  0
   14.9054  -16.4915    0.0000 O   0  0
   16.3429  -16.4932    0.0000 C   0  0  1  0  0  0
   12.7074  -12.8015    0.0000 O   0  0
   14.9086  -17.3255    0.0000 C   0  0  1  0  0  0
   16.3466  -17.3195    0.0000 C   0  0  2  0  0  0
   17.0629  -16.0687    0.0000 O   0  0
   15.6301  -17.7380    0.0000 C   0  0  2  0  0  0
   14.1922  -17.7439    0.0000 C   0  0
   17.0663  -17.7351    0.0000 O   0  0
   15.6350  -18.5690    0.0000 O   0  0
   19.1885  -12.3645    0.0000 C   0  0  1  0  0  0
   19.9057  -11.9576    0.0000 C   0  0  1  0  0  0
   18.4678  -11.9473    0.0000 C   0  0  1  0  0  0
   19.1885  -13.1956    0.0000 C   0  0
   19.1781  -11.5335    0.0000 C   0  0
   19.9126  -11.1335    0.0000 C   0  0
   20.6126  -12.3818    0.0000 C   0  0
   19.8988  -12.7818    0.0000 C   0  0
   17.7505  -12.3576    0.0000 C   0  0  2  0  0  0
   18.4747  -11.1232    0.0000 C   0  0
   18.4643  -13.6094    0.0000 C   0  0
   20.6333  -10.7301    0.0000 C   0  0  1  0  0  0
   19.1988  -10.7128    0.0000 C   0  0
   21.3367  -11.9783    0.0000 C   0  0
   17.7505  -13.1921    0.0000 C   0  0  1  0  0  0
   17.0333  -11.9473    0.0000 C   0  0
   17.7471  -11.5301    0.0000 C   0  0
   21.3436  -11.1507    0.0000 C   0  0  1  0  0  0
   20.6436   -9.9059    0.0000 C   0  0
   17.0333  -13.6059    0.0000 C   0  0
   16.3161  -12.3576    0.0000 C   0  0
   22.0574  -10.7473    0.0000 C   0  0
   22.0505  -11.5645    0.0000 C   0  0
   21.3643   -9.5059    0.0000 C   0  0
   16.3161  -13.1921    0.0000 C   0  0  2  0  0  0
   16.6126  -14.3232    0.0000 C   0  0
   17.2471  -14.4094    0.0000 C   0  0
   22.0747   -9.9232    0.0000 C   0  0
   22.7712  -11.1473    0.0000 O   0  0
   22.0471  -12.3956    0.0000 O   0  0
   21.7712   -8.7783    0.0000 C   0  0
   20.9436   -8.7783    0.0000 C   0  0
   15.5988  -13.6094    0.0000 O   0  0
   13.4757  -17.3350    0.0000 O   0  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  1
 20 16  1  1
 17 21  1  1
 18 22  1  6
 20 23  1  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  6
 26 29  1  0
 26 30  1  1
 27 31  1  1
 29 32  1  6
 17 18  1  0
 27 29  1  0
  8 11  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  0
 34 40  1  6
 35 41  1  0
 35 42  1  1
 36 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 41 47  1  0
 41 48  1  0
 41 49  1  1
 44 50  1  0
 44 51  1  6
 47 52  1  0
 48 53  1  0
 50 54  1  0
 50 55  1  1
 51 56  1  0
 52 57  1  0
 52 58  1  0
 52 59  1  0
 54 60  1  0
 55 61  1  0
 55 62  2  0
 56 63  1  0
 56 64  1  0
 57 65  1  1
 42 45  1  0
 47 43  1  1
 46 50  1  0
 53 57  1  0
 56 60  1  0
 12 65  1  1
  1 22  1  1
 30 66  1  0
M  END
> <Source_Id>
C08963

> <Synonyms>
Oleanoglycotoxin-A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oleanoglycotoxin-A

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]
34C)[C@@H]2C1)C(=O)O

> <MMDid>
5966

> <Molecular_Formula>
C48H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.51882

$$$$

  SciTegic01210910582D

 45 50  0  0  0  0            999 V2000
    2.2000  -14.4792    0.0000 C   0  0  2  0  0  0
    1.4712  -14.0872    0.0000 O   0  0
    2.2243  -15.3087    0.0000 C   0  0  1  0  0  0
    0.7636  -14.5230    0.0000 C   0  0  1  0  0  0
    1.5197  -15.7460    0.0000 C   0  0  2  0  0  0
    2.9548  -15.6976    0.0000 O   0  0
    0.7909  -15.3541    0.0000 C   0  0  2  0  0  0
    0.0347  -14.1310    0.0000 C   0  0
    1.5457  -16.5724    0.0000 O   0  0
    0.0833  -15.7898    0.0000 O   0  0
    0.0104  -13.3016    0.0000 O   0  0
   -0.6699  -14.5684    0.0000 O   0  0
    6.5060  -12.8397    0.0000 C   0  0  1  0  0  0
    7.2233  -12.4259    0.0000 C   0  0  1  0  0  0
    5.7922  -12.4190    0.0000 C   0  0  1  0  0  0
    6.5060  -13.6672    0.0000 C   0  0
    6.4991  -12.0086    0.0000 C   0  0
    7.2336  -11.6017    0.0000 C   0  0
    7.9302  -12.8500    0.0000 C   0  0
    7.2164  -13.2534    0.0000 C   0  0
    5.0750  -12.8328    0.0000 C   0  0  2  0  0  0
    5.7991  -11.5914    0.0000 C   0  0
    5.7853  -14.0776    0.0000 C   0  0
    7.9509  -11.2017    0.0000 C   0  0  1  0  0  0
    6.5198  -11.1845    0.0000 C   0  0
    8.6474  -12.4431    0.0000 C   0  0
    5.0681  -13.6603    0.0000 C   0  0  1  0  0  0
    4.3578  -12.4155    0.0000 C   0  0
    5.0647  -12.0017    0.0000 C   0  0
    8.6578  -11.6224    0.0000 C   0  0  1  0  0  0
    7.9647  -10.3776    0.0000 C   0  0
    4.3578  -14.0741    0.0000 C   0  0
    3.6371  -12.8328    0.0000 C   0  0
    9.3784  -11.2224    0.0000 C   0  0
    9.3716  -12.0362    0.0000 C   0  0
    8.6819   -9.9741    0.0000 C   0  0
    3.6371  -13.6603    0.0000 C   0  0  2  0  0  0
    3.9371  -14.7914    0.0000 C   0  0
    4.5647  -14.8741    0.0000 C   0  0
    9.3888  -10.3983    0.0000 C   0  0
   10.0853  -11.6155    0.0000 O   0  0
    9.3647  -12.8638    0.0000 O   0  0
    9.0922   -9.2534    0.0000 C   0  0
    8.2612   -9.2534    0.0000 C   0  0
    2.9198  -14.0741    0.0000 O   0  0
  8 11  1  0
  8 12  2  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  1
 14 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 15 22  1  1
 16 23  1  0
 18 24  1  0
 18 25  2  0
 19 26  1  0
 21 27  1  0
 21 28  1  0
 21 29  1  1
 24 30  1  0
 24 31  1  6
 27 32  1  0
 28 33  1  0
 30 34  1  0
 30 35  1  1
 31 36  1  0
 32 37  1  0
 32 38  1  0
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  2  0
 36 43  1  0
 36 44  1  0
 37 45  1  1
 22 25  1  0
 27 23  1  1
 26 30  1  0
 33 37  1  0
 36 40  1  0
  1 45  1  1
M  END
> <Source_Id>
C08964

> <Synonyms>
Oleanoic acid 3-O-glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oleanoic acid 3-O-glucuronide

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5967

> <Molecular_Formula>
C36H56O9

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.392435

$$$$

  SciTegic01210910582D

 32 37  0  0  0  0            999 V2000
    1.8310    0.8241    0.0000 C   0  0  1  0  0  0
    1.1621    1.2207    0.0000 C   0  0  2  0  0  0
    1.8207    0.0414    0.0000 C   0  0  2  0  0  0
    2.5207    1.2034    0.0000 C   0  0
    1.8310    1.6138    0.0000 C   0  0
    0.4828    0.8414    0.0000 C   0  0
    1.3621    0.4655    0.0000 C   0  0
    3.1793    0.0172    0.0000 C   0  0  1  0  0  0
    1.1448   -0.3379    0.0000 C   0  0
    3.1931    0.8000    0.0000 C   0  0
    2.5035    2.0103    0.0000 O   0  0
    1.1448    2.0000    0.0000 O   0  0
    0.4724    0.0586    0.0000 C   0  0  1  0  0  0
   -0.1931    1.2379    0.0000 C   0  0
    3.9069   -0.2759    0.0000 C   0  0
   -0.2069   -0.3276    0.0000 C   0  0  1  0  0  0
    0.4621   -0.7207    0.0000 C   0  0
   -0.8759    0.8517    0.0000 C   0  0
   -0.8828    0.0690    0.0000 C   0  0  2  0  0  0
   -0.2069   -1.1103    0.0000 C   0  0
   -0.2172    0.4586    0.0000 C   0  0
   -1.5621   -0.3207    0.0000 C   0  0  2  0  0  0
   -0.8862   -1.5035    0.0000 C   0  0
   -1.5655   -1.1069    0.0000 C   0  0  1  0  0  0
   -2.2414    0.0724    0.0000 C   0  0
   -1.5690    0.4621    0.0000 C   0  0
   -2.2414   -1.5000    0.0000 C   0  0
   -2.9241   -0.3207    0.0000 C   0  0
   -2.9241   -1.1069    0.0000 C   0  0  2  0  0  0
   -2.0448   -2.2586    0.0000 C   0  0
   -2.9207   -1.8862    0.0000 C   0  0
   -3.6069   -1.5000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
 13 16  1  0
 13 17  1  6
 14 18  1  0
 16 19  1  0
 16 20  1  0
 16 21  1  1
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 29 32  1  1
  8  7  1  6
  8 10  1  0
  9 13  1  0
 19 18  1  1
 24 23  1  1
 28 29  1  0
M  END
> <Source_Id>
C08965

> <Synonyms>
Pfaffic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pfaffic acid

> <Canonical_Smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@H]5C[C@@]6(C)CC[C@@]5([C@H]6C[C@@]34C)C(=O)O

> <MMDid>
5968

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910582D

 53 60  0  0  0  0            999 V2000
   14.1875  -15.3916    0.0000 C   0  0  1  0  0  0
   14.8937  -15.7820    0.0000 C   0  0  1  0  0  0
   13.5005  -15.8077    0.0000 O   0  0
   14.9085  -16.5821    0.0000 C   0  0  2  0  0  0
   15.5777  -15.3641    0.0000 O   0  0
   13.5183  -16.6095    0.0000 C   0  0
   14.2215  -16.9982    0.0000 C   0  0  1  0  0  0
   15.6087  -16.9691    0.0000 O   0  0
   14.2393  -17.7999    0.0000 O   0  0
   13.4833  -13.3791    0.0000 C   0  0  1  0  0  0
   13.4937  -14.1811    0.0000 C   0  0  2  0  0  0
   12.7852  -12.9885    0.0000 O   0  0
   14.1936  -14.5686    0.0000 O   0  0
   12.8074  -14.5894    0.0000 C   0  0  2  0  0  0
   12.0973  -13.4000    0.0000 C   0  0  1  0  0  0
   12.1075  -14.2018    0.0000 C   0  0  1  0  0  0
   12.8177  -15.3913    0.0000 O   0  0
   11.3991  -13.0094    0.0000 C   0  0
   11.4213  -14.6102    0.0000 O   0  0
   11.3841  -12.2088    0.0000 O   0  0
   10.7082  -13.4191    0.0000 O   0  0
   19.8302  -10.7946    0.0000 C   0  0  1  0  0  0
   19.1474  -10.3912    0.0000 C   0  0  2  0  0  0
   19.8164  -11.5946    0.0000 C   0  0  2  0  0  0
   20.5267  -10.4119    0.0000 C   0  0
   19.8267   -9.9946    0.0000 C   0  0
   18.4509  -10.7808    0.0000 C   0  0
   19.3509  -11.1636    0.0000 C   0  0
   21.1957  -11.6153    0.0000 C   0  0  1  0  0  0
   19.1267  -11.9843    0.0000 C   0  0
   21.2095  -10.8222    0.0000 C   0  0
   20.5164   -9.5912    0.0000 O   0  0
   19.1302   -9.6015    0.0000 O   0  0
   18.4405  -11.5774    0.0000 C   0  0  1  0  0  0
   17.7647  -10.3739    0.0000 C   0  0
   21.9405  -11.9119    0.0000 C   0  0
   17.7509  -11.9739    0.0000 C   0  0  1  0  0  0
   18.4336  -12.3739    0.0000 C   0  0
   17.0681  -10.7705    0.0000 C   0  0
   17.0612  -11.5705    0.0000 C   0  0  2  0  0  0
   17.7509  -12.7739    0.0000 C   0  0
   17.7405  -11.1705    0.0000 C   0  0
   16.3647  -11.9670    0.0000 C   0  0  2  0  0  0
   17.0543  -13.1705    0.0000 C   0  0
   16.3612  -12.7670    0.0000 C   0  0  1  0  0  0
   15.6750  -11.5670    0.0000 C   0  0
   16.3578  -11.1670    0.0000 C   0  0
   15.6750  -13.1670    0.0000 C   0  0
   14.9784  -11.9670    0.0000 C   0  0
   14.9784  -12.7670    0.0000 C   0  0  2  0  0  0
   15.8784  -13.9360    0.0000 C   0  0
   15.4612  -13.9360    0.0000 C   0  0
   14.2853  -13.1670    0.0000 O   0  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  1
 15 18  1  1
 16 19  1  6
 18 20  1  0
 18 21  2  0
 15 16  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  7  9  1  6
  6  7  1  0
  1  2  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  6
 22 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 23 28  1  6
 24 29  1  0
 24 30  1  6
 25 31  1  0
 26 32  1  0
 26 33  2  0
 27 34  1  0
 27 35  2  0
 29 36  1  0
 34 37  1  0
 34 38  1  6
 35 39  1  0
 37 40  1  0
 37 41  1  0
 37 42  1  1
 40 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  1  0
 43 47  1  1
 45 48  1  0
 46 49  1  0
 48 50  1  0
 48 51  1  0
 48 52  1  0
 50 53  1  1
 29 28  1  6
 29 31  1  0
 30 34  1  0
 40 39  1  1
 45 44  1  1
 49 50  1  0
 10 53  1  1
  1 13  1  1
M  END
> <Source_Id>
C08966

> <Synonyms>
Pfaffoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pfaffoside A

> <Canonical_Smiles>
C[C@@]12CC[C@]3([C@@H](C1)C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]23)C(=O)O

> <MMDid>
5969

> <Molecular_Formula>
C40H60O13

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.403395

$$$$

  SciTegic01210910582D

 96106  0  0  0  0            999 V2000
   18.1762  -19.6706    0.0000 O   0  0
   18.1953  -20.4877    0.0000 C   0  0  1  0  0  0
   17.4870  -20.9202    0.0000 C   0  0  1  0  0  0
   18.9168  -20.8880    0.0000 O   0  0
   17.5034  -21.7485    0.0000 C   0  0  1  0  0  0
   16.7587  -20.5203    0.0000 O   0  0
   18.9369  -21.7238    0.0000 C   0  0  2  0  0  0
   18.2248  -22.1488    0.0000 C   0  0  2  0  0  0
   16.7870  -22.1738    0.0000 O   0  0
   19.6579  -22.1130    0.0000 C   0  0
   18.2405  -22.9662    0.0000 O   0  0
   18.1250  -17.1875    0.0000 C   0  0  1  0  0  0
   18.8413  -16.7623    0.0000 C   0  0  2  0  0  0
   18.1413  -18.0160    0.0000 O   0  0
   18.8286  -15.9372    0.0000 O   0  0
   19.5662  -17.1624    0.0000 C   0  0  2  0  0  0
   18.8666  -18.4236    0.0000 C   0  0  1  0  0  0
   19.5415  -15.5121    0.0000 C   0  0  2  0  0  0
   19.5749  -17.9911    0.0000 C   0  0  1  0  0  0
   20.2748  -16.7333    0.0000 O   0  0
   18.8825  -19.2444    0.0000 C   0  0
   20.2661  -15.9046    0.0000 O   0  0
   19.5178  -14.6875    0.0000 C   0  0  1  0  0  0
   20.2998  -18.3912    0.0000 O   0  0
   20.9776  -15.4685    0.0000 C   0  0  1  0  0  0
   20.2191  -14.2520    0.0000 C   0  0  2  0  0  0
   18.7866  -14.2988    0.0000 O   0  0
   20.9503  -14.6407    0.0000 C   0  0  1  0  0  0
   21.7024  -15.8651    0.0000 C   0  0
   20.1950  -13.4197    0.0000 O   0  0
   21.6516  -14.2051    0.0000 O   0  0
   13.1209  -15.0958    0.0000 C   0  0  1  0  0  0
   13.8424  -15.5034    0.0000 C   0  0  2  0  0  0
   12.4043  -15.5042    0.0000 O   0  0
   14.5656  -15.0913    0.0000 O   0  0
   13.8383  -16.3324    0.0000 C   0  0  2  0  0  0
   12.4118  -16.3313    0.0000 C   0  0
   15.2793  -15.5073    0.0000 C   0  0  2  0  0  0
   13.1338  -16.7466    0.0000 C   0  0  2  0  0  0
   14.5624  -16.7514    0.0000 O   0  0
   15.2638  -16.3389    0.0000 O   0  0
   16.0005  -15.1003    0.0000 C   0  0  1  0  0  0
   13.1244  -17.5747    0.0000 O   0  0
   15.9792  -16.7579    0.0000 C   0  0  1  0  0  0
   16.7120  -15.5264    0.0000 C   0  0  2  0  0  0
   16.0168  -14.2771    0.0000 O   0  0
   16.7040  -16.3488    0.0000 C   0  0  1  0  0  0
   15.9733  -17.5839    0.0000 C   0  0
   17.4302  -15.1211    0.0000 O   0  0
   17.4148  -16.7752    0.0000 O   0  0
   15.2509  -18.0044    0.0000 O   0  0
   13.8000  -12.1917    0.0000 C   0  0  1  0  0  0
   13.8134  -13.0263    0.0000 C   0  0  1  0  0  0
   13.0715  -11.7978    0.0000 O   0  0
   13.1020  -13.4431    0.0000 C   0  0  1  0  0  0
   14.5404  -13.4231    0.0000 O   0  0
   12.3646  -12.2221    0.0000 C   0  0  1  0  0  0
   13.1267  -14.2714    0.0000 O   0  0
   12.3780  -13.0480    0.0000 C   0  0  1  0  0  0
   11.6427  -11.8234    0.0000 C   0  0
   11.6779  -13.4759    0.0000 O   0  0
   11.6213  -10.9889    0.0000 O   0  0
   10.9291  -12.2525    0.0000 O   0  0
   17.3858  -10.1268    0.0000 C   0  0  1  0  0  0
   18.0972  -10.5409    0.0000 C   0  0  2  0  0  0
   16.6710  -10.5375    0.0000 C   0  0  2  0  0  0
   17.3892   -9.3022    0.0000 C   0  0
   18.8078  -10.1379    0.0000 C   0  0  1  0  0  0
   18.0972  -11.3656    0.0000 C   0  0
   18.0895   -9.7128    0.0000 C   0  0
   16.6676  -11.3656    0.0000 C   0  0  1  0  0  0
   15.9562  -10.1268    0.0000 C   0  0
   16.6676   -9.7094    0.0000 C   0  0
   18.1116   -8.8915    0.0000 C   0  0
   18.8189   -9.3132    0.0000 C   0  0
   19.5226  -10.5596    0.0000 C   0  0
   18.8078  -10.9626    0.0000 C   0  0
   17.3748  -11.7839    0.0000 C   0  0
   15.9562  -11.7839    0.0000 C   0  0  2  0  0  0
   15.2345  -10.5375    0.0000 C   0  0
   19.5371   -8.9102    0.0000 C   0  0  1  0  0  0
   20.2374  -10.1525    0.0000 C   0  0
   15.2345  -11.3656    0.0000 C   0  0  2  0  0  0
   16.1967  -12.5327    0.0000 C   0  0
   15.5310  -12.4911    0.0000 C   0  0
   20.2408   -9.3277    0.0000 C   0  0  1  0  0  0
   19.5447   -8.0889    0.0000 C   0  0
   14.5197  -11.7839    0.0000 O   0  0
   20.9632   -8.9323    0.0000 C   0  0
   20.2374   -8.5030    0.0000 C   0  0
   20.2740   -7.6859    0.0000 C   0  0
   20.9702   -8.1076    0.0000 C   0  0
   20.6736   -6.9711    0.0000 C   0  0
   20.0542   -6.8867    0.0000 C   0  0
   21.6959  -16.6875    0.0000 O   0  0
   16.9458  -13.0709    0.0000 O   0  0
  3  6  1  1
  4  7  1  0
  5  8  1  0
  5  9  1  1
  7 10  1  1
  8 11  1  6
  7  8  1  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  3  5  1  0
 44 47  1  0
 44 48  1  1
 45 49  1  1
 47 50  1  1
 48 51  1  0
 37 39  1  0
 45 47  1  0
 26 30  1  1
 28 31  1  1
 17 19  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  1  6
 54 57  1  0
 55 58  1  1
 55 59  1  0
 57 60  1  1
 59 61  1  6
 60 62  1  0
 60 63  2  0
 57 59  1  0
 26 28  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  6
 13 16  1  0
 14 17  1  0
 18 15  1  1
 16 19  1  0
 16 20  1  1
 17 21  1  1
 18 22  1  0
 18 23  1  0
 19 24  1  6
 22 25  1  0
 23 26  1  0
 23 27  1  6
 25 28  1  0
 25 29  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  6
 33 36  1  0
 34 37  1  0
 38 35  1  1
 36 39  1  0
 36 40  1  1
 38 41  1  0
 38 42  1  0
 39 43  1  1
 41 44  1  0
 42 45  1  0
 64 65  1  0
 64 66  1  0
 64 67  1  1
 65 68  1  0
 65 69  1  0
 65 70  1  1
 66 71  1  0
 66 72  1  0
 66 73  1  1
 67 74  1  0
 68 75  1  0
 68 76  1  0
 68 77  1  6
 69 78  1  0
 71 79  1  0
 72 80  1  0
 75 81  1  0
 76 82  2  0
 79 83  1  0
 79 84  1  1
 79 85  1  6
 81 86  1  0
 81 87  1  6
 83 88  1  1
 86 89  1  0
 86 90  1  1
 87 91  1  0
 89 92  1  0
 91 93  1  0
 91 94  1  0
 71 78  1  1
 74 75  2  0
 80 83  1  0
 82 86  1  0
 91 92  1  0
 52 88  1  1
 32 58  1  1
 12 50  1  1
 42 46  1  6
 29 95  1  0
 84 96  1  0
 21  1  1  0
M  END
> <Source_Id>
C08967

> <Synonyms>
Phaseoloside D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaseoloside D

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]5[C@@H](O)[C@H](O[C@H]6CC[C@@]7(C)[C@@H](CC[C@]8(C)[C@@H]7CC=C9[C@@H]%10CC(C)(C)CC[C@]%10(C)C=C[
C@@]89C)[C@@]6(C)CO)O[C@@H]([C@H]5O)C(=O)O)O[C@@H]3CO)[C@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5970

> <Molecular_Formula>
C65H104O31

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1380.656165

$$$$

  SciTegic01210910582D

 47 52  0  0  0  0            999 V2000
    2.0916  -14.0791    0.0000 C   0  0  1  0  0  0
    2.0896  -14.9042    0.0000 C   0  0  1  0  0  0
    1.3720  -13.6635    0.0000 O   0  0
    1.3768  -15.3188    0.0000 C   0  0  2  0  0  0
    2.8092  -15.3197    0.0000 O   0  0
    0.6515  -14.0777    0.0000 C   0  0
    0.6554  -14.9062    0.0000 C   0  0  1  0  0  0
    1.3730  -16.1469    0.0000 O   0  0
   -0.0621  -15.3221    0.0000 O   0  0
    7.1083  -12.0294    0.0000 C   0  0  2  0  0  0
    7.1186  -11.2053    0.0000 C   0  0
    6.3980  -12.4398    0.0000 C   0  0  1  0  0  0
    7.8186  -12.4536    0.0000 C   0  0
    7.1014  -12.8536    0.0000 C   0  0
    7.8393  -10.8018    0.0000 C   0  0  1  0  0  0
    6.4083  -10.7880    0.0000 C   0  0
    5.6842  -12.0191    0.0000 C   0  0  2  0  0  0
    6.3980  -13.2674    0.0000 C   0  0
    6.3876  -11.6087    0.0000 C   0  0
    8.5393  -12.0467    0.0000 C   0  0
    8.5462  -11.2225    0.0000 C   0  0  1  0  0  0
    7.8497   -9.9811    0.0000 C   0  0
    5.6911  -11.1915    0.0000 C   0  0
    4.9635  -12.4329    0.0000 C   0  0  2  0  0  0
    5.6773  -13.6777    0.0000 C   0  0
    9.2669  -10.8225    0.0000 C   0  0
    9.2600  -11.6363    0.0000 C   0  0
    8.5704   -9.5742    0.0000 C   0  0  2  0  0  0
    4.9600  -13.2639    0.0000 C   0  0  1  0  0  0
    4.2462  -12.0156    0.0000 C   0  0
    4.9566  -11.6053    0.0000 C   0  0
    9.2773   -9.9984    0.0000 C   0  0
    9.9773  -11.2156    0.0000 O   0  0
    9.2566  -12.4674    0.0000 O   0  0
    4.2462  -13.6743    0.0000 C   0  0  1  0  0  0
    3.5255  -12.4329    0.0000 C   0  0  1  0  0  0
    3.5255  -13.2639    0.0000 C   0  0  2  0  0  0
    4.4566  -14.4743    0.0000 C   0  0
    3.8221  -14.3915    0.0000 C   0  0
    2.8083  -12.0156    0.0000 O   0  0
    2.8083  -13.6743    0.0000 O   0  0
    8.9750   -8.8541    0.0000 C   0  0
    8.1500   -8.8541    0.0000 C   0  0
    8.7583   -8.0541    0.0000 O   0  0
    9.8000   -8.8541    0.0000 O   0  0
   10.2083   -9.5666    0.0000 C   0  0
    4.8625  -15.1833    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  6
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  1  0
 15 22  1  6
 16 23  1  0
 17 24  1  0
 18 25  1  0
 21 26  1  0
 21 27  1  1
 22 28  1  0
 24 29  1  0
 24 30  1  0
 24 31  1  1
 26 32  1  0
 27 33  1  0
 27 34  2  0
 29 35  1  0
 30 36  1  0
 35 37  1  0
 35 38  1  6
 35 39  1  1
 36 40  1  1
 37 41  1  1
 17 23  1  1
 20 21  1  0
 29 25  1  1
 28 32  1  0
 36 37  1  0
  1 41  1  1
  4  7  1  0
 28 42  1  1
  4  8  1  1
 28 43  1  6
  7  9  1  6
 42 44  2  0
  6  7  1  0
 42 45  1  0
 45 46  1  0
 38 47  1  0
M  END
> <Source_Id>
C08968

> <Synonyms>
Phytolaccoside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phytolaccoside B

> <Canonical_Smiles>
COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5971

> <Molecular_Formula>
C36H56O11

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.382265

$$$$

  SciTegic01210910582D

 54 60  0  0  0  0            999 V2000
   12.0167  -16.4958    0.0000 C   0  0  1  0  0  0
   12.0069  -17.3268    0.0000 C   0  0  1  0  0  0
   11.3009  -16.0701    0.0000 O   0  0
   11.2813  -17.7321    0.0000 C   0  0  2  0  0  0
   12.7163  -17.7482    0.0000 O   0  0
   10.5788  -16.4814    0.0000 C   0  0
   10.5733  -17.3060    0.0000 C   0  0  2  0  0  0
   11.2698  -18.5601    0.0000 O   0  0
    9.8495  -17.7143    0.0000 O   0  0
   14.8834  -14.8375    0.0000 C   0  0  1  0  0  0
   14.8861  -15.6673    0.0000 C   0  0  1  0  0  0
   14.1650  -14.4266    0.0000 O   0  0
   14.1720  -16.0831    0.0000 C   0  0  1  0  0  0
   15.6062  -16.0752    0.0000 O   0  0
   13.4463  -14.8438    0.0000 C   0  0  2  0  0  0
   13.4536  -15.6722    0.0000 C   0  0  2  0  0  0
   14.1734  -16.9082    0.0000 O   0  0
   12.7279  -14.4329    0.0000 C   0  0
   12.7349  -16.0895    0.0000 O   0  0
   19.8998  -12.7902    0.0000 C   0  0  2  0  0  0
   19.9136  -11.9661    0.0000 C   0  0
   19.1894  -13.2005    0.0000 C   0  0  1  0  0  0
   20.6136  -13.2109    0.0000 C   0  0  2  0  0  0
   19.8929  -13.6143    0.0000 C   0  0
   20.6308  -11.5661    0.0000 C   0  0  1  0  0  0
   19.2032  -11.5523    0.0000 C   0  0
   18.4791  -12.7833    0.0000 C   0  0  2  0  0  0
   19.1894  -14.0281    0.0000 C   0  0
   19.1825  -12.3695    0.0000 C   0  0
   21.3308  -12.8074    0.0000 C   0  0
   20.6067  -14.0385    0.0000 O   0  0
   21.3412  -11.9833    0.0000 C   0  0  1  0  0  0
   20.6412  -10.7419    0.0000 C   0  0
   18.4860  -11.9557    0.0000 C   0  0
   17.7584  -13.1936    0.0000 C   0  0  2  0  0  0
   18.4722  -14.4385    0.0000 C   0  0
   22.0619  -11.5833    0.0000 C   0  0  2  0  0  0
   22.0515  -12.3971    0.0000 C   0  0
   21.3618  -10.3385    0.0000 C   0  0
   17.7550  -14.0212    0.0000 C   0  0  1  0  0  0
   17.0446  -12.7799    0.0000 C   0  0
   17.7515  -12.3661    0.0000 C   0  0
   22.0722  -10.7626    0.0000 C   0  0  1  0  0  0
   22.7687  -11.9936    0.0000 O   0  0
   22.0481  -13.2247    0.0000 O   0  0
   20.9446   -9.6178    0.0000 C   0  0
   21.7722   -9.6178    0.0000 C   0  0
   17.0446  -14.4350    0.0000 C   0  0
   16.3239  -13.1936    0.0000 C   0  0
   22.7791  -10.3385    0.0000 O   0  0
   16.3239  -14.0212    0.0000 C   0  0  2  0  0  0
   16.8205  -15.2350    0.0000 C   0  0
   17.2515  -15.2350    0.0000 C   0  0
   15.6032  -14.4316    0.0000 O   0  0
 13 17  1  6
 15 18  1  6
 16 19  1  1
 15 16  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  7  9  1  1
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 13 16  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  6
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 22 29  1  1
 23 30  1  0
 23 31  1  6
 25 32  1  0
 25 33  1  6
 26 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  1  0
 32 38  1  1
 33 39  1  0
 35 40  1  0
 35 41  1  0
 35 42  1  1
 37 43  1  0
 37 44  1  6
 38 45  1  0
 39 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 43 50  1  1
 48 51  1  0
 48 52  1  0
 48 53  1  0
 51 54  1  1
 27 34  1  1
 30 32  1  0
 40 36  1  1
 39 43  1  0
 49 51  1  0
 10 54  1  1
  1 19  1  1
M  END
> <Source_Id>
C08969

> <Synonyms>
Pittoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pittoside A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)[C@@H](O)[C@H](O)[C@]6(CO)C[C@H](O)[C@@]45C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O

> <MMDid>
5972

> <Molecular_Formula>
C41H68O13

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.465995

$$$$

  SciTegic01210910582D

 76 84  0  0  0  0            999 V2000
   11.6584  -15.7223    0.0000 O   0  0
   10.9518  -15.3032    0.0000 C   0  0  2  0  0  0
   10.9792  -14.4691    0.0000 O   0  0
   10.2180  -15.6898    0.0000 C   0  0  1  0  0  0
   10.2734  -14.0300    0.0000 C   0  0  1  0  0  0
    9.5127  -15.2456    0.0000 C   0  0  2  0  0  0
   10.1885  -16.5204    0.0000 O   0  0
    9.5459  -14.4210    0.0000 C   0  0  2  0  0  0
   10.3078  -13.2085    0.0000 C   0  0
    8.7884  -15.6387    0.0000 O   0  0
    8.8425  -13.9795    0.0000 O   0  0
   11.0389  -12.8262    0.0000 O   0  0
   13.8167  -16.9584    0.0000 C   0  0  2  0  0  0
   13.1027  -16.5474    0.0000 O   0  0
   13.8154  -17.7900    0.0000 C   0  0  1  0  0  0
   12.3792  -16.9598    0.0000 C   0  0  2  0  0  0
   13.0982  -18.2069    0.0000 C   0  0  2  0  0  0
   14.5331  -18.1992    0.0000 O   0  0
   11.6605  -16.5473    0.0000 C   0  0
   12.3793  -17.7867    0.0000 C   0  0  1  0  0  0
   13.1022  -19.0395    0.0000 O   0  0
   11.6637  -18.2065    0.0000 O   0  0
   16.6792  -15.3001    0.0000 C   0  0  1  0  0  0
   16.6871  -16.1293    0.0000 C   0  0  1  0  0  0
   15.9577  -14.8912    0.0000 O   0  0
   15.9623  -16.5480    0.0000 C   0  0  2  0  0  0
   17.4039  -16.5393    0.0000 O   0  0
   15.2427  -15.3068    0.0000 C   0  0  1  0  0  0
   15.2455  -16.1378    0.0000 C   0  0  2  0  0  0
   15.9701  -17.3772    0.0000 O   0  0
   17.4075  -17.3621    0.0000 C   0  0  1  0  0  0
   14.5276  -14.8936    0.0000 C   0  0
   14.5352  -16.5521    0.0000 O   0  0
   18.1149  -17.7955    0.0000 C   0  0  1  0  0  0
   16.6814  -17.7762    0.0000 O   0  0
   14.5227  -14.0662    0.0000 O   0  0
   18.1043  -18.6220    0.0000 C   0  0  1  0  0  0
   18.8394  -17.3925    0.0000 O   0  0
   16.6628  -18.6029    0.0000 C   0  0  2  0  0  0
   17.3787  -19.0284    0.0000 C   0  0  2  0  0  0
   18.8189  -19.0428    0.0000 O   0  0
   15.9428  -18.9996    0.0000 C   0  0
   17.3652  -19.8532    0.0000 O   0  0
   20.9795  -13.6571    0.0000 C   0  0  1  0  0  0
   21.6901  -13.2493    0.0000 C   0  0  1  0  0  0
   20.2647  -13.2390    0.0000 C   0  0  1  0  0  0
   20.9795  -14.4830    0.0000 C   0  0
   20.9692  -12.8243    0.0000 C   0  0
   21.7004  -12.4269    0.0000 C   0  0
   22.4050  -13.6640    0.0000 C   0  0
   21.6866  -14.0718    0.0000 C   0  0
   19.5472  -13.6502    0.0000 C   0  0  2  0  0  0
   20.2681  -12.4131    0.0000 C   0  0
   20.2543  -14.9011    0.0000 C   0  0
   22.4256  -12.0226    0.0000 C   0  0  1  0  0  0
   20.9933  -12.0088    0.0000 C   0  0
   23.1224  -13.2673    0.0000 C   0  0  2  0  0  0
   19.5437  -14.4795    0.0000 C   0  0  1  0  0  0
   18.8296  -13.2356    0.0000 C   0  0
   19.5368  -12.8209    0.0000 C   0  0
   23.1328  -12.4449    0.0000 C   0  0  1  0  0  0
   22.4325  -11.1968    0.0000 C   0  0
   23.8296  -13.6820    0.0000 O   0  0
   18.8296  -14.8942    0.0000 C   0  0
   18.1149  -13.6502    0.0000 C   0  0
   23.8545  -12.0406    0.0000 C   0  0
   23.8400  -12.8561    0.0000 C   0  0
   23.1535  -10.8001    0.0000 C   0  0
   18.1149  -14.4795    0.0000 C   0  0  2  0  0  0
   18.6060  -15.6959    0.0000 C   0  0
   19.0421  -15.6959    0.0000 C   0  0
   23.8614  -11.2182    0.0000 C   0  0
   24.5547  -12.4373    0.0000 O   0  0
   23.5578  -10.0749    0.0000 C   0  0
   22.9306   -9.9949    0.0000 C   0  0
   17.3973  -14.8942    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
 32 36  1  0
 34 37  1  0
 34 38  1  6
 35 39  1  0
 37 40  1  0
 37 41  1  6
 39 42  1  6
 40 43  1  1
 28 29  1  0
 39 40  1  0
 17 20  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  1
 16 20  1  0
 17 21  1  1
 20 22  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 26 29  1  0
 26 30  1  1
 31 27  1  1
 28 32  1  1
 29 33  1  1
 31 34  1  0
 31 35  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  1
 45 49  1  0
 45 50  1  0
 45 51  1  6
 46 52  1  0
 46 53  1  1
 47 54  1  0
 49 55  1  0
 49 56  2  0
 50 57  1  0
 52 58  1  0
 52 59  1  0
 52 60  1  1
 55 61  1  0
 55 62  1  6
 57 63  1  6
 58 64  1  0
 59 65  1  0
 61 66  1  0
 61 67  1  1
 62 68  1  0
 64 69  1  0
 64 70  1  0
 64 71  1  0
 66 72  1  0
 67 73  1  0
 68 74  1  0
 68 75  1  0
 69 76  1  1
 53 56  1  0
 58 54  1  1
 57 61  1  0
 65 69  1  0
 68 72  1  0
 23 76  1  1
 13 33  1  1
 19  1  1  0
M  END
> <Source_Id>
C08970

> <Synonyms>
Primulasaponin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Primulasaponin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C8[C@@H]9CC(C)(
C)CC[C@]9(CO)[C@H](O)C[C@@]78C)C5(C)C)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5973

> <Molecular_Formula>
C54H90O22

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1090.59238

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
   -0.2828   -0.6517    0.0000 C   0  0  1  0  0  0
    0.4345   -0.2414    0.0000 C   0  0  1  0  0  0
   -0.9966   -0.2310    0.0000 C   0  0  1  0  0  0
   -0.2828   -1.4793    0.0000 C   0  0
   -0.2931    0.1793    0.0000 C   0  0
    0.4448    0.5862    0.0000 C   0  0
    1.1414   -0.6621    0.0000 C   0  0
    0.4241   -1.0655    0.0000 C   0  0
   -1.7172   -0.6448    0.0000 C   0  0  2  0  0  0
   -0.9897    0.5966    0.0000 C   0  0  1  0  0  0
   -1.0035   -1.8897    0.0000 C   0  0
    1.1621    0.9862    0.0000 C   0  0  1  0  0  0
   -0.2690    1.0035    0.0000 C   0  0
    1.8586   -0.2586    0.0000 C   0  0
   -1.7207   -1.4724    0.0000 C   0  0  1  0  0  0
   -2.4345   -0.2276    0.0000 C   0  0
   -1.7241    0.1862    0.0000 C   0  0
   -1.7138    1.0103    0.0000 O   0  0
    1.8655    0.5655    0.0000 C   0  0  1  0  0  0
    1.1759    1.8103    0.0000 C   0  0
   -2.4345   -1.8862    0.0000 C   0  0
   -3.1552   -0.6448    0.0000 C   0  0
    2.5862    0.9655    0.0000 C   0  0
    2.5793    0.1517    0.0000 C   0  0
    1.8897    2.2138    0.0000 C   0  0
   -3.1552   -1.4724    0.0000 C   0  0
   -2.8552   -2.6034    0.0000 C   0  0
   -2.2241   -2.6862    0.0000 C   0  0
    2.5966    1.7897    0.0000 C   0  0
    3.2966    0.5724    0.0000 O   0  0
    2.5759   -0.6793    0.0000 O   0  0
    2.3000    2.9345    0.0000 C   0  0
    1.4724    2.9345    0.0000 C   0  0
   -3.8724   -1.8862    0.0000 O   0  0
    3.3207    2.1966    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 10 18  1  6
 12 19  1  0
 12 20  1  6
 15 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  1
 20 25  1  0
 21 26  1  0
 21 27  1  0
 21 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 25 32  1  0
 25 33  1  0
 26 34  2  0
 29 35  2  0
 10 13  1  0
 15 11  1  1
 14 19  1  0
 22 26  1  0
 25 29  1  0
M  END
> <Source_Id>
C08971

> <Synonyms>
Propapyriogenin A2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propapyriogenin A2

> <Canonical_Smiles>
CC1(C)C[C@H]2C3=C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(=O)O

> <MMDid>
5974

> <Molecular_Formula>
C30H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.318875

$$$$

  SciTegic01210910582D

 35 39  0  0  0  0            999 V2000
    7.3734  -11.2783    0.0000 C   0  0  1  0  0  0
    6.6665  -10.8542    0.0000 C   0  0  2  0  0  0
    7.3665  -12.1025    0.0000 C   0  0  1  0  0  0
    8.0941  -10.8749    0.0000 C   0  0
    8.0872  -11.6887    0.0000 C   0  0
    5.9458  -11.2611    0.0000 C   0  0
    6.6768  -10.0335    0.0000 C   0  0
    6.6458  -12.5059    0.0000 C   0  0
    7.3596  -12.9301    0.0000 O   0  0
    8.1044  -10.0507    0.0000 C   0  0
    5.9355  -12.0852    0.0000 C   0  0  1  0  0  0
    5.2320  -10.8404    0.0000 C   0  0
    7.3975   -9.6335    0.0000 C   0  0
    5.2182  -12.4921    0.0000 C   0  0  1  0  0  0
    5.9286  -12.9094    0.0000 C   0  0
    4.5148  -11.2508    0.0000 C   0  0
    7.8044   -8.9094    0.0000 C   0  0
    7.1803   -8.8266    0.0000 C   0  0
    4.5079  -12.0749    0.0000 C   0  0  2  0  0  0
    5.2182  -13.3197    0.0000 C   0  0
    5.2113  -11.6611    0.0000 C   0  0
    3.7872  -12.4852    0.0000 C   0  0  2  0  0  0
    4.5010  -13.7335    0.0000 C   0  0
    3.7837  -13.3163    0.0000 C   0  0  1  0  0  0
    3.0734  -12.0749    0.0000 C   0  0
    3.7803  -11.6576    0.0000 C   0  0
    3.0734  -13.7301    0.0000 C   0  0  1  0  0  0
    2.3527  -12.4852    0.0000 C   0  0
    2.3527  -13.3163    0.0000 C   0  0  2  0  0  0
    3.2837  -14.5301    0.0000 C   0  0
    2.6492  -14.4473    0.0000 C   0  0
    1.6355  -13.7335    0.0000 O   0  0
    8.7958  -11.2708    0.0000 O   0  0
    8.0792  -12.5125    0.0000 O   0  0
    3.6917  -15.2417    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 11 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  1
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  0
 25 28  1  0
 27 29  1  0
 27 30  1  6
 27 31  1  1
 29 32  1  1
  8 11  1  0
 10 13  1  0
 19 16  1  1
 24 23  1  1
 28 29  1  0
  5 33  1  0
  1  2  1  0
  5 34  2  0
  1  3  1  0
 30 35  2  0
M  END
> <Source_Id>
C08972

> <Synonyms>
Quillaic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quillaic acid

> <Canonical_Smiles>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5975

> <Molecular_Formula>
C30H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.334525

$$$$

  SciTegic01210910582D

 81 89  0  0  0  0            999 V2000
   20.7123  -17.7410    0.0000 O   0  0
   20.7155  -18.5666    0.0000 C   0  0  2  0  0  0
   20.0036  -18.9839    0.0000 O   0  0
   21.4308  -18.9894    0.0000 C   0  0  1  0  0  0
   19.9957  -19.8095    0.0000 C   0  0  1  0  0  0
   21.4306  -19.8184    0.0000 C   0  0  2  0  0  0
   22.1540  -18.5755    0.0000 O   0  0
   20.7075  -20.2246    0.0000 C   0  0  2  0  0  0
   19.2836  -20.2234    0.0000 C   0  0
   22.1535  -20.2301    0.0000 O   0  0
   20.7073  -21.0578    0.0000 O   0  0
   18.5573  -19.8116    0.0000 O   0  0
   18.5709  -11.5416    0.0000 C   0  0  2  0  0  0
   18.5706  -12.3707    0.0000 O   0  0
   19.2905  -11.1209    0.0000 C   0  0  1  0  0  0
   19.2859  -12.7865    0.0000 C   0  0  2  0  0  0
   20.0127  -11.5395    0.0000 C   0  0  2  0  0  0
   19.2908  -10.2953    0.0000 O   0  0
   19.2891  -13.6122    0.0000 C   0  0
   20.0090  -12.3727    0.0000 C   0  0  2  0  0  0
   20.7289  -11.1298    0.0000 O   0  0
   18.5736  -14.0260    0.0000 O   0  0
   20.7318  -12.7844    0.0000 O   0  0
   18.5657  -14.8516    0.0000 C   0  0  1  0  0  0
   19.2810  -15.2668    0.0000 C   0  0  2  0  0  0
   17.8426  -15.2654    0.0000 O   0  0
   20.0006  -14.8564    0.0000 O   0  0
   19.2807  -16.0924    0.0000 C   0  0  2  0  0  0
   17.8423  -16.0911    0.0000 C   0  0  1  0  0  0
   20.7124  -15.2612    0.0000 C   0  0  2  0  0  0
   18.5611  -16.5172    0.0000 C   0  0  1  0  0  0
   20.0035  -16.5117    0.0000 O   0  0
   17.1226  -16.5083    0.0000 C   0  0
   20.7122  -16.0869    0.0000 O   0  0
   21.4355  -14.8509    0.0000 C   0  0  1  0  0  0
   18.5643  -17.3429    0.0000 O   0  0
   16.4074  -16.0966    0.0000 O   0  0
   21.4385  -16.5061    0.0000 C   0  0  2  0  0  0
   22.1473  -15.2592    0.0000 C   0  0  2  0  0  0
   21.4323  -14.0218    0.0000 O   0  0
   21.4307  -17.3352    0.0000 C   0  0
   22.1429  -16.0923    0.0000 C   0  0  2  0  0  0
   22.8704  -14.8529    0.0000 O   0  0
   22.8624  -16.5075    0.0000 O   0  0
   16.4341  -11.1336    0.0000 C   0  0  1  0  0  0
   15.7308  -10.7080    0.0000 C   0  0  2  0  0  0
   16.4265  -11.9592    0.0000 C   0  0
   17.1512  -10.7294    0.0000 C   0  0
   15.0137  -11.1191    0.0000 C   0  0
   15.7418   -9.8893    0.0000 C   0  0
   15.7128  -12.3592    0.0000 C   0  0
   17.1657   -9.9073    0.0000 C   0  0
   15.0026  -11.9446    0.0000 C   0  0  1  0  0  0
   14.2993  -10.6970    0.0000 C   0  0
   16.4555   -9.4859    0.0000 C   0  0
   14.2890  -12.3481    0.0000 C   0  0  1  0  0  0
   14.9916  -12.7668    0.0000 C   0  0
   13.5822  -11.1045    0.0000 C   0  0
   16.0409   -8.7825    0.0000 C   0  0
   16.8666   -8.7825    0.0000 C   0  0
   13.5711  -11.9336    0.0000 C   0  0  2  0  0  0
   14.2890  -13.1737    0.0000 C   0  0
   14.2745  -11.5156    0.0000 C   0  0
   12.8499  -12.3412    0.0000 C   0  0  2  0  0  0
   13.5642  -13.5924    0.0000 C   0  0
   12.8464  -13.1668    0.0000 C   0  0  1  0  0  0
   12.1362  -11.9267    0.0000 C   0  0
   12.8395  -11.5156    0.0000 C   0  0
   12.1362  -13.5847    0.0000 C   0  0
   11.4115  -12.3412    0.0000 C   0  0
   11.4115  -13.1668    0.0000 C   0  0  2  0  0  0
   11.7149  -14.3026    0.0000 C   0  0
   12.3421  -14.3889    0.0000 C   0  0
   10.6944  -13.5847    0.0000 O   0  0
    9.8612  -13.5847    0.0000 S   0  0
    9.0435  -13.5813    0.0000 O   0  0
    9.8578  -12.7592    0.0000 O   0  0
    9.8578  -14.4179    0.0000 O   0  5
   17.1459  -11.5458    0.0000 C   0  0
   17.8584  -11.1333    0.0000 O   0  0
   17.1458  -12.3708    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
 17 20  1  0
 29 31  1  0
 39 42  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  1
 16 20  1  0
 17 21  1  1
 19 22  1  0
 20 23  1  6
 24 22  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  6
 25 28  1  0
 26 29  1  0
 30 27  1  1
 28 31  1  0
 28 32  1  1
 29 33  1  1
 30 34  1  0
 30 35  1  0
 31 36  1  6
 33 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  6
 38 41  1  1
 38 42  1  0
 39 43  1  1
 42 44  1  6
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  6
 47 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  2  0
 50 55  1  0
 53 56  1  0
 53 57  1  6
 54 58  1  0
 55 59  1  0
 55 60  1  0
 56 61  1  0
 56 62  1  0
 56 63  1  1
 61 64  1  0
 62 65  1  0
 64 66  1  0
 64 67  1  0
 64 68  1  1
 66 69  1  0
 67 70  1  0
 69 71  1  0
 69 72  1  0
 69 73  1  0
 71 74  1  1
 74 75  1  0
 75 76  2  0
 75 77  2  0
 75 78  1  0
 51 53  1  0
 52 55  1  0
 61 58  1  1
 66 65  1  1
 70 71  1  0
 45 79  1  1
 79 80  1  0
 13 80  1  1
 79 81  2  0
 41  1  1  0
M  CHG  1  78  -1
M  END
> <Source_Id>
C08973

> <Synonyms>
Rotundioside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rotundioside B

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)
[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]6O

> <MMDid>
5976

> <Molecular_Formula>
C54H87O26S

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1183.520087

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.9828   -0.2862    0.0000 C   0  0
   -0.9793    0.5414    0.0000 C   0  0
   -0.1966   -0.5448    0.0000 O   0  0
   -1.6897   -0.6966    0.0000 C   0  0
   -0.1897    0.7931    0.0000 C   0  0
   -1.6897    0.9552    0.0000 C   0  0
    0.2931    0.1241    0.0000 C   0  0
   -2.4069   -0.2828    0.0000 C   0  0
   -2.4069    0.5414    0.0000 C   0  0
    1.1172    0.1207    0.0000 C   0  0
   -3.1207   -0.6966    0.0000 O   0  0
   -3.1207    0.9552    0.0000 O   0  0
    1.5241   -0.5966    0.0000 C   0  0
    1.5276    0.8310    0.0000 C   0  0
   -3.8345   -0.2828    0.0000 C   0  0
    2.3483   -0.6000    0.0000 C   0  0
    1.1069   -1.3103    0.0000 O   0  0
    2.3552    0.8276    0.0000 C   0  0
    2.7621    0.1103    0.0000 C   0  0
    3.5897    0.1069    0.0000 O   0  0
    3.9966   -0.6069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
  5  7  2  0
  8  9  1  0
 18 19  1  0
M  END
> <Source_Id>
C08974

> <Synonyms>
Sainfuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sainfuran

> <Canonical_Smiles>
COc1ccc(c(O)c1)c2oc3cc(OC)c(O)cc3c2

> <MMDid>
5977

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 55 62  0  0  0  0            999 V2000
    3.2584  -12.3916    0.0000 C   0  0  1  0  0  0
    3.2798  -13.2182    0.0000 C   0  0  1  0  0  0
    2.5347  -11.9973    0.0000 O   0  0
    2.5792  -13.6474    0.0000 C   0  0  1  0  0  0
    4.0052  -13.6094    0.0000 O   0  0
    1.8324  -12.4296    0.0000 C   0  0  1  0  0  0
    2.5976  -14.4723    0.0000 O   0  0
    1.8508  -13.2544    0.0000 C   0  0  2  0  0  0
    1.1057  -12.0336    0.0000 C   0  0
    1.8923  -14.9027    0.0000 C   0  0  2  0  0  0
    1.1502  -13.6836    0.0000 O   0  0
    1.1687  -14.5084    0.0000 O   0  0
    1.9138  -15.7293    0.0000 C   0  0  1  0  0  0
    0.4634  -14.9391    0.0000 C   0  0  1  0  0  0
    1.2136  -16.1505    0.0000 C   0  0  2  0  0  0
    2.6391  -16.1206    0.0000 O   0  0
    0.4892  -15.7575    0.0000 C   0  0  2  0  0  0
   -0.2603  -14.5447    0.0000 C   0  0
    1.2363  -16.9748    0.0000 O   0  0
   -0.2155  -16.1871    0.0000 O   0  0
   -0.2834  -13.7213    0.0000 O   0  0
    8.2711   -9.5280    0.0000 C   0  0  1  0  0  0
    8.9849   -9.1280    0.0000 C   0  0  1  0  0  0
    8.2608  -10.3487    0.0000 C   0  0  2  0  0  0
    8.4815   -8.7280    0.0000 O   0  0
    7.5608   -9.1108    0.0000 C   0  0
    9.6884   -9.5453    0.0000 C   0  0  1  0  0  0
    8.9953   -8.3073    0.0000 C   0  0
    7.5470  -10.7556    0.0000 C   0  0  1  0  0  0
    8.9642  -10.7694    0.0000 C   0  0
    8.2504  -11.1694    0.0000 C   0  0
    9.4677   -8.7453    0.0000 C   0  0
    6.8435   -9.5177    0.0000 C   0  0
    9.6815  -10.3659    0.0000 C   0  0  2  0  0  0
   10.4056   -9.1487    0.0000 C   0  0
    9.7125   -7.9073    0.0000 C   0  0
    6.8366  -10.3384    0.0000 C   0  0  2  0  0  0
    7.5470  -11.5797    0.0000 C   0  0
    7.5401   -9.9280    0.0000 C   0  0
   10.3918  -10.7866    0.0000 O   0  0
   10.4160   -8.3280    0.0000 C   0  0
    9.2918   -7.1901    0.0000 C   0  0
   10.1194   -7.1901    0.0000 C   0  0
    6.1228  -10.7487    0.0000 C   0  0  2  0  0  0
    6.8297  -11.9901    0.0000 C   0  0
    6.1194  -11.5728    0.0000 C   0  0  1  0  0  0
    5.4091  -10.3384    0.0000 C   0  0
    6.1160   -9.9246    0.0000 C   0  0
    5.4091  -11.9866    0.0000 C   0  0  1  0  0  0
    4.6918  -10.7487    0.0000 C   0  0
    4.6918  -11.5728    0.0000 C   0  0  2  0  0  0
    5.6194  -12.7832    0.0000 C   0  0
    4.9884  -12.7004    0.0000 C   0  0
    3.9780  -11.9866    0.0000 O   0  0
    6.0250  -13.4917    0.0000 O   0  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  1
 15 19  1  1
 17 20  1  6
 18 21  1  0
  6  8  1  0
 15 17  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  1
  4  8  1  0
  6  9  1  1
 10  7  1  1
  8 11  1  1
 10 12  1  0
 10 13  1  0
 12 14  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  1
 22 26  1  0
 23 27  1  0
 23 28  1  6
 24 29  1  0
 24 30  1  0
 24 31  1  6
 25 32  1  0
 26 33  2  0
 27 34  1  0
 27 35  1  0
 28 36  1  0
 29 37  1  0
 29 38  1  0
 29 39  1  1
 34 40  1  1
 35 41  1  0
 36 42  1  0
 36 43  1  0
 37 44  1  0
 38 45  1  0
 44 46  1  0
 44 47  1  0
 44 48  1  1
 46 49  1  0
 47 50  1  0
 49 51  1  0
 49 52  1  6
 49 53  1  1
 51 54  1  1
 27 32  1  1
 30 34  1  0
 37 33  1  1
 36 41  1  0
 46 45  1  1
 50 51  1  0
  1 54  1  1
 52 55  1  0
M  END
> <Source_Id>
C08975

> <Synonyms>
Saikosaponin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saikosaponin A

> <Canonical_Smiles>
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@@H]57)[C@@H](O)C[C@@]46C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O

> <MMDid>
5978

> <Molecular_Formula>
C42H68O13

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.465995

$$$$

  SciTegic01210910582D

 65 72  0  0  0  0            999 V2000
   13.0404  -14.6558    0.0000 O   0  0
   12.3229  -14.2427    0.0000 C   0  0  2  0  0  0
   12.3128  -13.4076    0.0000 O   0  0
   11.5918  -14.6546    0.0000 C   0  0  1  0  0  0
   11.5955  -12.9944    0.0000 C   0  0  1  0  0  0
   10.8773  -14.2432    0.0000 C   0  0  2  0  0  0
   11.6039  -15.4860    0.0000 O   0  0
   10.8786  -13.4108    0.0000 C   0  0  2  0  0  0
   11.5911  -12.1716    0.0000 C   0  0
   10.1644  -14.6610    0.0000 O   0  0
   10.1672  -13.0010    0.0000 O   0  0
   12.3016  -11.7595    0.0000 O   0  0
   15.2042  -15.8875    0.0000 C   0  0  2  0  0  0
   14.4838  -15.4726    0.0000 O   0  0
   15.2000  -16.7182    0.0000 C   0  0  1  0  0  0
   13.7622  -15.8902    0.0000 C   0  0  1  0  0  0
   14.4860  -17.1363    0.0000 C   0  0  2  0  0  0
   15.9204  -17.1332    0.0000 O   0  0
   13.7657  -16.7215    0.0000 C   0  0  2  0  0  0
   13.0447  -15.4770    0.0000 C   0  0
   14.4874  -17.9575    0.0000 O   0  0
   13.0461  -17.1354    0.0000 O   0  0
   12.3275  -17.5547    0.0000 C   0  0  1  0  0  0
   12.3186  -18.3866    0.0000 C   0  0  1  0  0  0
   11.6093  -17.1291    0.0000 O   0  0
   11.5944  -18.7948    0.0000 C   0  0  1  0  0  0
   13.0295  -18.8040    0.0000 O   0  0
   10.8835  -17.5401    0.0000 C   0  0  2  0  0  0
   10.8775  -18.3738    0.0000 C   0  0  2  0  0  0
   11.5899  -19.6191    0.0000 O   0  0
   10.1772  -17.1215    0.0000 C   0  0
   10.1744  -18.7733    0.0000 O   0  0
   20.3129  -14.0334    0.0000 C   0  0  2  0  0  0
   20.3233  -13.2089    0.0000 C   0  0
   19.5996  -14.4439    0.0000 C   0  0  1  0  0  0
   21.0221  -14.4542    0.0000 C   0  0
   20.2984  -14.8578    0.0000 C   0  0
   21.0359  -12.8054    0.0000 C   0  0
   19.6099  -12.7916    0.0000 C   0  0
   18.8828  -14.0231    0.0000 C   0  0  2  0  0  0
   19.5996  -15.2718    0.0000 C   0  0
   19.5927  -13.6125    0.0000 C   0  0
   21.7424  -14.0506    0.0000 C   0  0  2  0  0  0
   21.7492  -13.2262    0.0000 C   0  0  1  0  0  0
   21.0539  -11.9809    0.0000 C   0  0
   18.8897  -13.1951    0.0000 C   0  0
   18.1702  -14.4370    0.0000 C   0  0  2  0  0  0
   18.8759  -15.6822    0.0000 C   0  0
   22.4523  -14.4645    0.0000 O   0  0
   22.4695  -12.8226    0.0000 C   0  0
   22.4661  -13.6401    0.0000 C   0  0
   21.7699  -11.5774    0.0000 C   0  0
   18.1633  -15.2683    0.0000 C   0  0  1  0  0  0
   17.4464  -14.0196    0.0000 C   0  0
   18.1598  -13.6091    0.0000 C   0  0
   22.4833  -12.0016    0.0000 C   0  0
   23.1753  -13.2193    0.0000 O   0  0
   22.1805  -10.8537    0.0000 C   0  0
   21.3526  -10.8537    0.0000 C   0  0
   17.4464  -15.6788    0.0000 C   0  0
   16.7262  -14.4370    0.0000 C   0  0
   16.7262  -15.2683    0.0000 C   0  0  2  0  0  0
   17.0290  -16.3914    0.0000 C   0  0
   17.6547  -16.4749    0.0000 C   0  0
   16.0059  -15.6788    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 23 22  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 26 29  1  0
 26 30  1  6
 28 31  1  6
 29 32  1  1
 17 19  1  0
 28 29  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  6
 34 38  2  0
 34 39  1  0
 35 40  1  0
 35 41  1  0
 35 42  1  1
 36 43  1  0
 38 44  1  0
 38 45  1  0
 39 46  2  0
 40 47  1  0
 41 48  1  0
 43 49  1  6
 44 50  1  0
 44 51  1  1
 45 52  1  0
 47 53  1  0
 47 54  1  0
 47 55  1  1
 50 56  1  0
 51 57  1  0
 52 58  1  0
 52 59  1  0
 53 60  1  0
 54 61  1  0
 60 62  1  0
 60 63  1  0
 60 64  1  0
 62 65  1  1
 40 46  1  1
 43 44  1  0
 53 48  1  1
 52 56  1  0
 61 62  1  0
 13 65  1  1
 20  1  1  0
M  END
> <Source_Id>
C08976

> <Synonyms>
Saikosaponin BK1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saikosaponin BK1

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=CC6=C7CC(C)(C)CC[C@]7(CO)[C@H](O)C[C@@]56C)C3(C)C)O[C@@H]2CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)
[C@H](O)[C@H]1O

> <MMDid>
5979

> <Molecular_Formula>
C48H78O17

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.523905

$$$$

  SciTegic01210910582D

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   20.6119   -7.0207    0.0000 O   0  0
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   23.5004   -5.4256    0.0000 C   0  0
   20.6412   -5.3680    0.0000 O   0  0
   22.0844   -4.5652    0.0000 O   0  0
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   11.3219  -20.7688    0.0000 C   0  0  1  0  0  0
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   23.4776   -8.7159    0.0000 O   0  0
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101108  1  0
102109  1  0
102110  1  1
103111  1  0
104112  1  1
107113  1  0
107114  1  6
108115  1  0
109116  1  0
109117  1  1
118110  1  1
111119  1  1
113120  1  0
113121  1  1
116122  1  6
118123  1  0
118124  1  0
120125  1  6
123126  1  0
124127  1  0
124128  1  6
126129  1  0
126130  1  1
127131  1  1
129132  1  6
 68 72  1  0
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100104  1  0
111116  1  0
115120  1  0
127129  1  0
 39112  1  1
 20 46  1  1
 11 29  1  1
 32 35  1  0
  1122  1  1
105133  2  0
130134  1  0
 32 36  1  1
 36135  1  0
  8136  1  0
M  END
> <Source_Id>
C08977

> <Synonyms>
Saponoside D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saponoside D

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[C@H]6CC[C@@]7(C)[C@@H](CC[C@]8(C)[C@@H]7CC=C9[C
@@H]%10CC(C)(C)CC[C@@]%10(CC[C@@]89C)C(=O)O[C@@H]%11O[C@H](C)[C@H](O[C@@H]%12OC[C@@H](O)[C@H](O)[C@H]%12O)[C@H](O[C@@H]%13O[C@@H](C)[C@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O)[C@H]%14O)[C@@H](O)[C@H]%1
3O[C@@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%15O)[C@H]%11O)[C@@]6(C)C=O)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5980

> <Molecular_Formula>
C87H138O49

> <H_Count>
138

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1966.830685

$$$$

  SciTegic01210910582D

102112  0  0  0  0            999 V2000
   22.7541  -17.0458    0.0000 C   0  0
   23.4748  -16.6331    0.0000 C   0  0
   22.7570  -17.8732    0.0000 C   0  0
   24.1906  -17.0447    0.0000 C   0  0
   23.4730  -18.2924    0.0000 C   0  0
   24.1858  -17.8723    0.0000 C   0  0
   24.9112  -16.6287    0.0000 O   0  0
   24.9093  -18.2836    0.0000 O   0  0
   25.6196  -17.0437    0.0000 C   0  0
   25.6189  -17.8679    0.0000 C   0  0
   22.0273   -9.1653    0.0000 C   0  0  2  0  0  0
   22.7409   -9.5770    0.0000 O   0  0
   22.0224   -8.3375    0.0000 C   0  0  1  0  0  0
   23.4571   -9.1619    0.0000 C   0  0  1  0  0  0
   22.7359   -7.9200    0.0000 C   0  0  2  0  0  0
   21.3126   -7.9232    0.0000 O   0  0
   23.4504   -8.3370    0.0000 C   0  0  1  0  0  0
   24.1716   -9.5788    0.0000 C   0  0
   22.7319   -7.0974    0.0000 O   0  0
   24.1722   -7.9203    0.0000 O   0  0
    9.1916  -18.2417    0.0000 C   0  0  2  0  0  0
    8.4858  -17.8168    0.0000 O   0  0
    9.1910  -19.0638    0.0000 C   0  0  1  0  0  0
    7.7648  -18.2099    0.0000 C   0  0  1  0  0  0
    8.4635  -19.4610    0.0000 C   0  0  2  0  0  0
    9.8967  -19.4888    0.0000 O   0  0
    7.7583  -19.0283    0.0000 C   0  0  2  0  0  0
    7.0579  -17.7802    0.0000 C   0  0
    8.4495  -20.2837    0.0000 O   0  0
    7.0313  -19.4380    0.0000 O   0  0
    7.0702  -16.9603    0.0000 O   0  0
   14.1987  -16.1961    0.0000 C   0  0  1  0  0  0
   13.4882  -16.6046    0.0000 C   0  0  1  0  0  0
   14.2097  -15.3723    0.0000 C   0  0
   14.9099  -16.6115    0.0000 C   0  0
   14.1918  -17.0234    0.0000 C   0  0
   12.7811  -16.1850    0.0000 C   0  0  1  0  0  0
   13.4882  -17.4319    0.0000 C   0  0
   13.4847  -15.7732    0.0000 C   0  0
   14.9278  -14.9680    0.0000 C   0  0  1  0  0  0
   13.5027  -14.9569    0.0000 C   0  0
   15.6204  -16.2107    0.0000 C   0  0
   14.9099  -17.4319    0.0000 O   0  0
   12.0554  -16.5970    0.0000 C   0  0  2  0  0  0
   12.7811  -15.3612    0.0000 C   0  0
   12.7700  -17.8362    0.0000 C   0  0
   15.6349  -15.3978    0.0000 C   0  0  2  0  0  0
   14.9355  -14.1441    0.0000 C   0  0
   12.0519  -17.4208    0.0000 C   0  0  1  0  0  0
   11.3449  -16.1816    0.0000 C   0  0
   12.0519  -15.7697    0.0000 C   0  0
   16.3461  -15.8064    0.0000 C   0  0
   16.3496  -14.9935    0.0000 C   0  0
   15.6494  -13.7543    0.0000 C   0  0
   11.3449  -17.8362    0.0000 C   0  0  1  0  0  0
   10.6192  -16.5970    0.0000 C   0  0  1  0  0  0
   17.0566  -15.3833    0.0000 O   0  0
   16.3385  -16.6336    0.0000 O   0  0
   16.3606  -14.1697    0.0000 C   0  0
   16.0613  -13.0320    0.0000 C   0  0
   15.4345  -12.9484    0.0000 C   0  0
   10.6192  -17.4208    0.0000 C   0  0  2  0  0  0
   11.5565  -18.6387    0.0000 C   0  0
   10.9220  -18.5585    0.0000 C   0  0
    9.9087  -16.1816    0.0000 O   0  0
   17.7747  -15.7987    0.0000 C   0  0  1  0  0  0
    9.9087  -17.8362    0.0000 O   0  0
   12.3803  -18.6387    0.0000 O   0  0
   11.3338  -19.4328    0.0000 O   0  0
   18.4893  -15.3944    0.0000 C   0  0  2  0  0  0
   17.7712  -16.6302    0.0000 O   0  0
   18.4928  -14.5671    0.0000 O   0  0
   19.2109  -15.8064    0.0000 C   0  0  2  0  0  0
   18.4817  -17.0456    0.0000 C   0  0  1  0  0  0
   18.4893  -13.7432    0.0000 C   0  0  1  0  0  0
   19.1998  -16.6336    0.0000 C   0  0  2  0  0  0
   19.9179  -15.3978    0.0000 O   0  0
   18.4782  -17.8728    0.0000 C   0  0
   19.1998  -13.3237    0.0000 C   0  0  1  0  0  0
   17.7712  -13.3423    0.0000 O   0  0
   19.9069  -17.0490    0.0000 O   0  0
   19.1929  -12.4964    0.0000 C   0  0  1  0  0  0
   19.9255  -13.7322    0.0000 O   0  0
   17.7601  -12.5109    0.0000 C   0  0  2  0  0  0
   18.4782  -12.0845    0.0000 C   0  0  2  0  0  0
   19.9069  -12.0734    0.0000 O   0  0
   17.0386  -12.0990    0.0000 C   0  0
   18.4672  -11.2607    0.0000 O   0  0
   19.1743  -10.8418    0.0000 C   0  0  1  0  0  0
   19.1674  -10.0180    0.0000 C   0  0  1  0  0  0
   19.8966  -11.2461    0.0000 O   0  0
   19.8778   -9.5949    0.0000 C   0  0  2  0  0  0
   18.4493   -9.6095    0.0000 O   0  0
   20.6070  -10.8232    0.0000 C   0  0
   20.5994   -9.9958    0.0000 C   0  0  1  0  0  0
   19.8634   -8.7740    0.0000 O   0  0
   21.3140   -9.5805    0.0000 O   0  0
   20.6166  -16.6333    0.0000 C   0  0
   21.3291  -17.0458    0.0000 C   0  0
   22.0416  -16.6333    0.0000 C   0  0
   20.6146  -15.8083    0.0000 O   0  0
   24.1678  -10.4038    0.0000 O   0  0
 15 19  1  1
 17 20  1  1
 15 17  1  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  5  6  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 28 31  1  0
 25 27  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  1  6
 33 37  1  0
 33 38  1  0
 33 39  1  1
 34 40  1  0
 34 41  2  0
 35 42  1  0
 36 43  1  0
 37 44  1  0
 37 45  1  1
 38 46  1  0
 40 47  1  0
 40 48  1  6
 44 49  1  0
 44 50  1  0
 44 51  1  1
 47 52  1  1
 47 53  1  0
 48 54  1  0
 49 55  1  0
 50 56  1  0
 52 57  1  0
 52 58  2  0
 53 59  1  0
 54 60  1  0
 54 61  1  0
 55 62  1  0
 55 63  1  6
 55 64  1  1
 56 65  1  1
 66 57  1  1
 62 67  1  1
 63 68  1  0
 63 69  2  0
 66 70  1  0
 66 71  1  0
 70 72  1  6
 70 73  1  0
 71 74  1  0
 75 72  1  6
 73 76  1  0
 73 77  1  1
 74 78  1  1
 75 79  1  0
 75 80  1  0
 76 81  1  1
 79 82  1  0
 79 83  1  1
 80 84  1  0
 82 85  1  0
 82 86  1  1
 84 87  1  1
 85 88  1  6
 89 88  1  1
 89 90  1  0
 89 91  1  0
 90 92  1  0
 90 93  1  6
 91 94  1  0
 92 95  1  0
 92 96  1  1
 95 97  1  6
 41 45  1  0
 42 47  1  0
 49 46  1  1
 54 59  1  0
 56 62  1  0
 74 76  1  0
 84 85  1  0
 94 95  1  0
 21 67  1  1
 11 97  1  1
 13 15  1  0
 81 98  1  0
 13 16  1  6
 98 99  1  0
 14 17  1  0
 99100  2  0
100  1  1  0
 14 18  1  1
 98101  2  0
 18102  1  0
M  END
> <Source_Id>
C08978

> <Synonyms>
Senegin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senegin II

> <Canonical_Smiles>
COc1ccc(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C5=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)([C@@H]7CC[C@@]6(C)[C@]5(CO)CC4)C(=O)O)[C@H]
(O[C@@H]9O[C@@H](C)[C@H](O[C@@H]%10OC[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]2O)cc1OC

> <MMDid>
5981

> <Molecular_Formula>
C70H104O32

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
0

> <O_Count>
32

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1456.65108

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0276    0.1448    0.0000 C   0  0
    0.0241   -0.6828    0.0000 C   0  0
    0.8172    0.3966    0.0000 C   0  0  2  0  0  0
   -0.6862    0.5621    0.0000 C   0  0
    0.8103   -0.9414    0.0000 O   0  0
   -0.6862   -1.1000    0.0000 C   0  0
    1.3000   -0.2759    0.0000 C   0  0  1  0  0  0
    1.0759    1.1828    0.0000 O   0  0
   -1.4069    0.1448    0.0000 C   0  0
   -1.4069   -0.6828    0.0000 C   0  0
    2.1310   -0.2828    0.0000 C   0  0
   -2.1207    0.5621    0.0000 C   0  0
    2.5379   -1.0000    0.0000 C   0  0
    2.5483    0.4345    0.0000 C   0  0
   -2.1207    1.3931    0.0000 C   0  0
   -2.8414    0.1448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  6 10  2  0
  7 11  1  6
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
  5  7  1  0
  9 10  1  0
M  END
> <Source_Id>
C08979

> <Synonyms>
Toxol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Toxol

> <Canonical_Smiles>
CC(=C)[C@@H]1Oc2ccc(cc2[C@H]1O)C(=O)C

> <MMDid>
5982

> <Molecular_Formula>
C13H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.094295

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    5.3130   -8.7988    0.0000 C   0  0  1  0  0  0
    6.0303   -8.3919    0.0000 C   0  0  1  0  0  0
    4.5992   -8.3816    0.0000 C   0  0  1  0  0  0
    5.3130   -9.6264    0.0000 C   0  0
    5.3027   -7.9678    0.0000 C   0  0
    6.0372   -7.5678    0.0000 C   0  0
    6.7372   -8.8092    0.0000 C   0  0
    6.0199   -9.2161    0.0000 C   0  0
    3.8786   -8.7919    0.0000 C   0  0  2  0  0  0
    4.6061   -7.5574    0.0000 C   0  0
    4.5924  -10.0402    0.0000 C   0  0
    6.7579   -7.1609    0.0000 C   0  0  1  0  0  0
    5.3268   -7.1471    0.0000 C   0  0
    7.4579   -8.4092    0.0000 C   0  0
    3.8751   -9.6230    0.0000 C   0  0  1  0  0  0
    3.1613   -8.3781    0.0000 C   0  0
    3.8717   -7.9643    0.0000 C   0  0
    7.4648   -7.5850    0.0000 C   0  0  1  0  0  0
    6.7682   -6.3367    0.0000 C   0  0
    3.1613  -10.0368    0.0000 C   0  0  2  0  0  0
    2.4441   -8.7919    0.0000 C   0  0
    8.1820   -7.1816    0.0000 C   0  0  1  0  0  0
    8.1751   -7.9954    0.0000 C   0  0
    7.4889   -5.9367    0.0000 C   0  0
    2.4441   -9.6230    0.0000 C   0  0  2  0  0  0
    3.3751  -10.8368    0.0000 C   0  0
    2.7406  -10.7540    0.0000 C   0  0
    8.1924   -6.3574    0.0000 C   0  0
    8.8958   -7.6092    0.0000 O   0  0
    7.8958   -5.2161    0.0000 C   0  0
    7.0682   -5.2161    0.0000 C   0  0
    1.7268  -10.0402    0.0000 O   0  0
    3.9583  -11.4167    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  1  0
 20 26  1  1
 20 27  1  6
 22 28  1  0
 22 29  1  1
 24 30  1  0
 24 31  1  0
 25 32  1  1
 10 13  1  0
 15 11  1  1
 14 18  1  0
 21 25  1  0
 24 28  1  0
 26 33  1  0
M  END
> <Source_Id>
C08980

> <Synonyms>
Soyasapogenol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soyasapogenol B

> <Canonical_Smiles>
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1

> <MMDid>
5983

> <Molecular_Formula>
C30H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.375995

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.1138   -0.4724    0.0000 C   0  0
    0.9000   -0.2276    0.0000 C   0  0  2  0  0  0
    0.1103   -1.3000    0.0000 C   0  0
   -0.6034   -0.0621    0.0000 C   0  0
    1.3828   -0.8931    0.0000 C   0  0  1  0  0  0
    0.8966    0.6069    0.0000 O   0  0
    0.8966   -1.5586    0.0000 O   0  0
   -0.6034   -1.7103    0.0000 C   0  0
   -1.3207   -0.4724    0.0000 C   0  0
    2.2138   -0.8966    0.0000 C   0  0
    0.1759    1.0207    0.0000 C   0  0
   -1.3207   -1.3000    0.0000 C   0  0
   -2.0310   -0.0621    0.0000 C   0  0
    2.6241   -1.6138    0.0000 C   0  0
    2.6276   -0.1828    0.0000 C   0  0
    0.1724    1.8517    0.0000 C   0  0
   -0.5414    0.6034    0.0000 O   0  0
   -2.0310    0.7655    0.0000 C   0  0
   -2.7448   -0.4724    0.0000 O   0  0
   -0.5483    2.2621    0.0000 C   0  0
    0.8897    2.2655    0.0000 C   0  0
   -1.2621    1.8448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  6 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  2  0
 13 18  1  0
 13 19  2  0
 16 20  2  0
 16 21  1  0
 20 22  1  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C08981

> <Synonyms>
Toxyl angelate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Toxyl angelate

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@@H](Oc2ccc(cc12)C(=O)C)C(=C)C

> <MMDid>
5984

> <Molecular_Formula>
C18H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.13616

$$$$

  SciTegic01210910582D

 88 97  0  0  0  0            999 V2000
   22.0643  -12.1603    0.0000 C   0  0  2  0  0  0
   22.7817  -12.5777    0.0000 O   0  0
   22.0600  -11.3316    0.0000 C   0  0  1  0  0  0
   23.5032  -12.1523    0.0000 C   0  0  1  0  0  0
   22.7721  -10.9119    0.0000 C   0  0  2  0  0  0
   21.3377  -10.9205    0.0000 O   0  0
   23.4923  -11.3274    0.0000 C   0  0  2  0  0  0
   24.2214  -12.5643    0.0000 C   0  0
   22.7660  -10.0883    0.0000 O   0  0
   24.2139  -10.9021    0.0000 O   0  0
   19.1951  -12.9973    0.0000 C   0  0  1  0  0  0
   19.9123  -12.5820    0.0000 C   0  0  1  0  0  0
   19.1978  -13.8272    0.0000 O   0  0
   20.6390  -12.9903    0.0000 C   0  0  1  0  0  0
   19.9079  -11.7549    0.0000 O   0  0
   19.9150  -14.2451    0.0000 C   0  0
   21.3562  -12.5750    0.0000 O   0  0
   20.6431  -13.8249    0.0000 C   0  0  2  0  0  0
   21.3593  -14.2376    0.0000 O   0  0
   10.5792  -15.4251    0.0000 C   0  0  1  0  0  0
   10.5700  -16.2602    0.0000 C   0  0  2  0  0  0
    9.8641  -15.0039    0.0000 O   0  0
   11.2913  -16.6779    0.0000 O   0  0
    9.8537  -16.6663    0.0000 C   0  0  2  0  0  0
    9.1309  -15.4177    0.0000 C   0  0  1  0  0  0
   11.2744  -17.5045    0.0000 C   0  0  1  0  0  0
    9.1379  -16.2456    0.0000 C   0  0  1  0  0  0
    9.8495  -17.4997    0.0000 O   0  0
    8.4175  -15.0001    0.0000 C   0  0
   11.9955  -17.9308    0.0000 C   0  0  2  0  0  0
   10.5445  -17.9129    0.0000 O   0  0
    8.4080  -16.6540    0.0000 O   0  0
    8.4216  -14.1665    0.0000 O   0  0
    7.6969  -15.4096    0.0000 O   0  0
   12.7115  -17.5174    0.0000 O   0  0
   11.9801  -18.7615    0.0000 C   0  0  2  0  0  0
   10.5365  -18.7528    0.0000 C   0  0  1  0  0  0
   13.4230  -17.9380    0.0000 C   0  0  2  0  0  0
   11.2632  -19.1695    0.0000 C   0  0  2  0  0  0
   12.6917  -19.1821    0.0000 O   0  0
    9.8238  -19.1610    0.0000 C   0  0
   13.4195  -18.7636    0.0000 O   0  0
   14.1483  -17.5308    0.0000 C   0  0  1  0  0  0
   11.2474  -20.0010    0.0000 O   0  0
   14.1328  -19.1813    0.0000 C   0  0  1  0  0  0
   14.8675  -17.9455    0.0000 C   0  0  2  0  0  0
   14.1511  -16.6926    0.0000 O   0  0
   14.8539  -18.7732    0.0000 C   0  0  2  0  0  0
   14.1305  -20.0118    0.0000 C   0  0
   15.5844  -17.5374    0.0000 O   0  0
   15.5737  -19.1947    0.0000 O   0  0
   13.4100  -20.4177    0.0000 O   0  0
   14.8937  -13.7853    0.0000 C   0  0  1  0  0  0
   15.6139  -13.3682    0.0000 C   0  0  1  0  0  0
   14.1776  -13.3579    0.0000 C   0  0  1  0  0  0
   14.8937  -14.6120    0.0000 C   0  0
   14.8903  -12.9443    0.0000 C   0  0
   15.6250  -12.5417    0.0000 C   0  0
   16.3190  -13.7922    0.0000 C   0  0
   15.6070  -14.1948    0.0000 C   0  0
   13.4614  -13.7750    0.0000 C   0  0  2  0  0  0
   14.1887  -12.5314    0.0000 C   0  0
   14.1741  -15.0256    0.0000 C   0  0
   16.3403  -12.1391    0.0000 C   0  0  1  0  0  0
   14.9082  -12.1253    0.0000 C   0  0
   17.0427  -13.3828    0.0000 C   0  0
   13.4545  -14.6085    0.0000 C   0  0  1  0  0  0
   12.7420  -13.3579    0.0000 C   0  0
   13.4470  -12.9443    0.0000 C   0  0
   17.0496  -12.5597    0.0000 C   0  0  1  0  0  0
   16.3549  -11.3125    0.0000 C   0  0
   12.7420  -15.0180    0.0000 C   0  0  2  0  0  0
   12.0182  -13.7750    0.0000 C   0  0
   17.7692  -12.1571    0.0000 C   0  0  2  0  0  0
   17.0427  -11.7296    0.0000 C   0  0
   17.0745  -10.9065    0.0000 C   0  0
   12.0182  -14.6085    0.0000 C   0  0  2  0  0  0
   13.0272  -15.7417    0.0000 C   0  0
   12.3222  -15.7417    0.0000 C   0  0
   18.4851  -12.5846    0.0000 O   0  0
   17.7871  -11.3339    0.0000 C   0  0  1  0  0  0
   17.4881  -10.1881    0.0000 C   0  0
   16.6539  -10.1881    0.0000 C   0  0
   11.2987  -15.0180    0.0000 O   0  0
   18.5142  -10.9279    0.0000 O   0  0
   13.7750  -16.1126    0.0000 O   0  0
    9.1084  -18.7386    0.0000 O   0  0
   24.2252  -13.3934    0.0000 O   0  0
 31 37  1  0
 38 35  1  1
 36 39  1  0
 36 40  1  1
 37 41  1  1
 38 42  1  0
 38 43  1  0
 39 44  1  1
 42 45  1  0
 43 46  1  0
 43 47  1  6
 45 48  1  0
 45 49  1  1
 46 50  1  1
 48 51  1  6
 49 52  1  0
 25 27  1  0
 37 39  1  0
 46 48  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 14 17  1  1
 14 18  1  0
 18 19  1  1
 16 18  1  0
  1 17  1  1
  7 10  1  6
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  6
 21 24  1  0
 22 25  1  0
 26 23  1  1
 24 27  1  0
 24 28  1  1
 25 29  1  1
 26 30  1  0
 26 31  1  0
 27 32  1  6
 29 33  1  0
 29 34  2  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 53 57  1  1
 54 58  1  0
 54 59  1  0
 54 60  1  6
 55 61  1  0
 55 62  1  1
 56 63  1  0
 58 64  1  0
 58 65  2  0
 59 66  1  0
 61 67  1  0
 61 68  1  0
 61 69  1  1
 64 70  1  0
 64 71  1  6
 67 72  1  0
 68 73  1  0
 70 74  1  0
 70 75  1  1
 71 76  1  0
 72 77  1  0
 72 78  1  1
 72 79  1  6
 74 80  1  1
 74 81  1  0
 76 82  1  0
 76 83  1  0
 77 84  1  1
 81 85  1  1
 62 65  1  0
 67 63  1  1
 66 70  1  0
 73 77  1  0
 76 81  1  0
 20 84  1  1
 30 35  1  6
 78 86  1  0
 11 80  1  1
 41 87  1  0
 30 36  1  0
  8 88  1  0
M  END
> <Source_Id>
C08982

> <Synonyms>
Soyasaponin A1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soyasaponin A1

> <Canonical_Smiles>
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)
[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]9OC[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@@H]1O

> <MMDid>
5985

> <Molecular_Formula>
C59H96O29

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1268.603735

$$$$

  SciTegic01210910582D

 66 73  0  0  0  0            999 V2000
    2.5458  -12.4459    0.0000 C   0  0  1  0  0  0
    2.5708  -13.2678    0.0000 C   0  0  2  0  0  0
    1.8165  -12.0536    0.0000 O   0  0
    3.3002  -13.6641    0.0000 O   0  0
    1.8658  -13.7060    0.0000 C   0  0  2  0  0  0
    1.1090  -12.4777    0.0000 C   0  0  1  0  0  0
    3.3245  -14.4944    0.0000 C   0  0  1  0  0  0
    1.1364  -13.3096    0.0000 C   0  0  1  0  0  0
    1.8855  -14.5376    0.0000 O   0  0
    0.3767  -12.0838    0.0000 C   0  0
    4.0552  -14.8913    0.0000 C   0  0  2  0  0  0
    2.6088  -14.9265    0.0000 O   0  0
    0.4221  -13.7505    0.0000 O   0  0
    0.3564  -11.2605    0.0000 O   0  0
   -0.3269  -12.5225    0.0000 O   0  0
    4.7579  -14.4606    0.0000 O   0  0
    4.0749  -15.7230    0.0000 C   0  0  2  0  0  0
    2.6349  -15.7608    0.0000 C   0  0  1  0  0  0
    5.4780  -14.8555    0.0000 C   0  0  1  0  0  0
    3.3673  -16.1589    0.0000 C   0  0  2  0  0  0
    4.7973  -16.1240    0.0000 O   0  0
    1.9208  -16.1940    0.0000 C   0  0
    6.1800  -14.4059    0.0000 C   0  0  1  0  0  0
    5.5196  -15.6915    0.0000 O   0  0
    3.3853  -16.9935    0.0000 O   0  0
    6.9189  -14.7876    0.0000 C   0  0  1  0  0  0
    6.1396  -13.5834    0.0000 O   0  0
    6.2632  -16.0696    0.0000 C   0  0  2  0  0  0
    6.9603  -15.6154    0.0000 C   0  0  2  0  0  0
    7.6155  -14.3332    0.0000 O   0  0
    6.3080  -16.8985    0.0000 C   0  0
    7.7017  -15.9899    0.0000 O   0  0
    6.1482  -10.3838    0.0000 C   0  0  1  0  0  0
    6.8615  -10.8046    0.0000 C   0  0  2  0  0  0
    5.4272  -10.7977    0.0000 C   0  0  2  0  0  0
    6.1551   -9.5552    0.0000 C   0  0
    7.5755  -10.3907    0.0000 C   0  0  1  0  0  0
    6.8615  -11.6332    0.0000 C   0  0
    6.8512   -9.9692    0.0000 C   0  0
    5.4237  -11.6263    0.0000 C   0  0  1  0  0  0
    4.7019  -10.3804    0.0000 C   0  0
    5.4203   -9.9657    0.0000 C   0  0
    6.8719   -9.1440    0.0000 C   0  0
    7.5859   -9.5655    0.0000 C   0  0
    8.2897  -10.8150    0.0000 C   0  0
    7.5686  -11.2193    0.0000 C   0  0
    6.1413  -12.0444    0.0000 C   0  0
    4.7019  -12.0409    0.0000 C   0  0  2  0  0  0
    3.9817  -10.7977    0.0000 C   0  0
    8.3103   -9.1654    0.0000 C   0  0  1  0  0  0
    9.0099  -10.4121    0.0000 C   0  0
    3.9817  -11.6263    0.0000 C   0  0  2  0  0  0
    4.9194  -12.8455    0.0000 C   0  0
    4.2819  -12.7620    0.0000 C   0  0
    9.0168   -9.5870    0.0000 C   0  0  1  0  0  0
    8.3207   -8.3403    0.0000 C   0  0
    3.2691  -12.0409    0.0000 O   0  0
    9.7294   -9.1861    0.0000 C   0  0  1  0  0  0
    9.0099   -8.7584    0.0000 C   0  0
    9.0417   -7.9366    0.0000 C   0  0
    9.7398   -8.3610    0.0000 C   0  0
   10.4512   -9.6076    0.0000 O   0  0
    9.2534   -7.1345    0.0000 C   0  0
    8.6160   -7.2177    0.0000 C   0  0
    5.3250  -13.5584    0.0000 O   0  0
    1.1941  -15.7917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  6 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  6
 11 17  1  0
 12 18  1  0
 19 16  1  1
 17 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 26 29  1  0
 26 30  1  6
 28 31  1  6
 29 32  1  1
  6  8  1  0
 18 20  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  1
 34 37  1  0
 34 38  1  0
 34 39  1  1
 35 40  1  0
 35 41  1  0
 35 42  1  1
 36 43  1  0
 37 44  1  0
 37 45  1  0
 37 46  1  6
 38 47  1  0
 40 48  1  0
 41 49  1  0
 44 50  1  0
 45 51  1  0
 48 52  1  0
 48 53  1  1
 48 54  1  6
 50 55  1  0
 50 56  1  6
 52 57  1  1
 55 58  1  0
 55 59  1  1
 56 60  1  0
 58 61  1  0
 58 62  1  1
 60 63  1  0
 60 64  1  0
 40 47  1  1
 43 44  2  0
 49 52  1  0
 51 55  1  0
 60 61  1  0
  1 57  1  1
 28 29  1  0
 53 65  1  0
 22 66  1  0
M  END
> <Source_Id>
C08983

> <Synonyms>
Soyasaponin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soyasaponin I

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@@]67C)[C@@]4(C)CO)
C(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5986

> <Molecular_Formula>
C48H78O18

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.51882

$$$$

  SciTegic01210910582D

 56 62  0  0  0  0            999 V2000
   13.1917  -16.5166    0.0000 C   0  0  2  0  0  0
   12.4793  -16.9423    0.0000 O   0  0
   13.9146  -16.9199    0.0000 C   0  0  1  0  0  0
   12.4929  -17.7697    0.0000 C   0  0  1  0  0  0
   13.9300  -17.7502    0.0000 C   0  0  2  0  0  0
   14.6271  -16.4942    0.0000 O   0  0
   13.2177  -18.1760    0.0000 C   0  0  2  0  0  0
   11.7805  -18.1954    0.0000 C   0  0
   14.6514  -18.1508    0.0000 O   0  0
   13.2262  -18.9946    0.0000 O   0  0
   13.8694  -13.6035    0.0000 C   0  0  1  0  0  0
   13.8879  -14.4312    0.0000 C   0  0  1  0  0  0
   13.1414  -13.2049    0.0000 O   0  0
   13.1815  -14.8620    0.0000 C   0  0  1  0  0  0
   14.6112  -14.8311    0.0000 O   0  0
   12.4320  -13.6342    0.0000 C   0  0  1  0  0  0
   13.1984  -15.6927    0.0000 O   0  0
   12.4519  -14.4664    0.0000 C   0  0  1  0  0  0
   11.7024  -13.2386    0.0000 C   0  0
   11.7425  -14.8956    0.0000 O   0  0
   11.6789  -12.4042    0.0000 O   0  0
   10.9976  -13.6664    0.0000 O   0  0
   18.1814  -11.9600    0.0000 C   0  0  1  0  0  0
   18.8891  -11.5468    0.0000 C   0  0  1  0  0  0
   17.4660  -11.5399    0.0000 C   0  0  1  0  0  0
   18.1814  -12.7864    0.0000 C   0  0
   18.1668  -11.1267    0.0000 C   0  0
   18.8960  -10.7238    0.0000 C   0  0
   19.5975  -11.9704    0.0000 C   0  0
   18.8788  -12.3733    0.0000 C   0  0
   16.7436  -11.9531    0.0000 C   0  0  2  0  0  0
   17.4728  -10.7135    0.0000 C   0  0
   17.4625  -13.1962    0.0000 C   0  0
   19.6182  -10.3209    0.0000 C   0  0  1  0  0  0
   18.1952  -10.3071    0.0000 C   0  0
   20.3164  -11.5640    0.0000 C   0  0
   16.7402  -12.7830    0.0000 C   0  0  1  0  0  0
   16.0283  -11.5364    0.0000 C   0  0
   16.7327  -11.1233    0.0000 C   0  0
   20.3267  -10.7411    0.0000 C   0  0  1  0  0  0
   19.6362   -9.4980    0.0000 C   0  0
   16.0283  -13.1962    0.0000 C   0  0
   15.3060  -11.9531    0.0000 C   0  0
   21.0456  -10.3416    0.0000 C   0  0
   20.9103  -11.3281    0.0000 C   0  0
   20.3551   -9.0916    0.0000 C   0  0
   15.3060  -12.7830    0.0000 C   0  0  2  0  0  0
   16.4346  -13.9151    0.0000 C   0  0
   15.4378  -13.7791    0.0000 C   0  0
   21.0559   -9.5152    0.0000 C   0  0
   21.6327  -10.9039    0.0000 O   0  0
   20.9103  -12.1580    0.0000 O   0  0
   20.5668   -8.2859    0.0000 C   0  0
   19.9384   -8.3694    0.0000 C   0  0
   14.5906  -13.1962    0.0000 O   0  0
   11.0599  -17.7937    0.0000 O   0  0
 12 15  1  6
 13 16  1  0
 14 17  1  1
 14 18  1  0
 16 19  1  1
 18 20  1  6
 19 21  1  0
 19 22  2  0
 16 18  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
 11 12  1  0
 11 13  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 24 28  1  0
 24 29  1  0
 24 30  1  6
 25 31  1  0
 25 32  1  1
 26 33  1  0
 28 34  1  0
 28 35  2  0
 29 36  1  0
 31 37  1  0
 31 38  1  0
 31 39  1  1
 34 40  1  0
 34 41  1  6
 37 42  1  0
 38 43  1  0
 40 44  1  0
 40 45  1  1
 41 46  1  0
 42 47  1  0
 42 48  1  0
 42 49  1  0
 44 50  1  0
 45 51  1  0
 45 52  2  0
 46 53  1  0
 46 54  1  0
 47 55  1  1
 32 35  1  0
 37 33  1  1
 36 40  1  0
 43 47  1  0
 46 50  1  0
 11 55  1  1
  1 17  1  1
 12 14  1  0
  8 56  1  0
M  END
> <Source_Id>
C08984

> <Synonyms>
Spinasaponin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinasaponin A

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5987

> <Molecular_Formula>
C42H66O14

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.44526

$$$$

  SciTegic01210910582D

 56 62  0  0  0  0            999 V2000
    1.4458  -12.7500    0.0000 C   0  0  2  0  0  0
    0.7372  -12.3428    0.0000 O   0  0
    1.4459  -13.5673    0.0000 C   0  0  1  0  0  0
    0.0301  -12.7576    0.0000 C   0  0  1  0  0  0
    0.7405  -13.9792    0.0000 C   0  0  2  0  0  0
    2.1545  -13.9746    0.0000 O   0  0
    0.0318  -13.5720    0.0000 C   0  0  2  0  0  0
   -0.6786  -12.3504    0.0000 C   0  0
    0.7453  -14.7954    0.0000 O   0  0
   -0.6719  -13.9809    0.0000 O   0  0
   -0.6769  -11.5301    0.0000 O   0  0
    4.9975  -10.7137    0.0000 C   0  0  2  0  0  0
    4.2872  -11.1171    0.0000 C   0  0  2  0  0  0
    5.6975  -11.1240    0.0000 C   0  0  1  0  0  0
    4.2837  -10.2999    0.0000 C   0  0
    5.0044   -9.8964    0.0000 C   0  0
    4.2837  -11.9344    0.0000 C   0  0  2  0  0  0
    3.5837  -10.7102    0.0000 C   0  0
    6.4044  -10.7206    0.0000 C   0  0  1  0  0  0
    5.6975  -11.9413    0.0000 C   0  0
    5.7113   -9.4964    0.0000 C   0  0
    3.5837  -12.3413    0.0000 C   0  0  1  0  0  0
    4.9906  -12.3447    0.0000 C   0  0
    2.8734  -11.1171    0.0000 C   0  0
    6.4148   -9.9102    0.0000 C   0  0  2  0  0  0
    7.8113  -10.7378    0.0000 C   0  0
    6.3975  -11.5344    0.0000 C   0  0
    2.8734  -11.9344    0.0000 C   0  0  2  0  0  0
    3.7906  -13.1309    0.0000 C   0  0
    3.1699  -13.0482    0.0000 C   0  0
    7.1217   -9.5137    0.0000 C   0  0  2  0  0  0
    6.4113   -9.0930    0.0000 C   0  0
    7.8217   -9.9275    0.0000 C   0  0  1  0  0  0
    2.1665  -12.3447    0.0000 O   0  0
    3.3734  -13.8447    0.0000 O   0  0
    7.1286   -8.6964    0.0000 C   0  0  1  0  0  0
    8.5355   -9.5275    0.0000 O   0  0
    4.0872  -14.2585    0.0000 C   0  0  2  0  0  0
    7.8320   -8.2930    0.0000 C   0  0  2  0  0  0
    6.4217   -8.2861    0.0000 C   0  0
    4.0837  -15.0758    0.0000 O   0  0
    4.7941  -13.8551    0.0000 C   0  0  1  0  0  0
    8.5389   -8.6999    0.0000 C   0  0
    7.8320   -7.4826    0.0000 O   0  0
    4.7872  -15.4861    0.0000 C   0  0  1  0  0  0
    5.5044  -14.2654    0.0000 C   0  0  2  0  0  0
    4.7975  -13.0378    0.0000 O   0  0
    9.2424   -8.2964    0.0000 C   0  0
    5.4975  -15.0826    0.0000 C   0  0  2  0  0  0
    4.7837  -16.3033    0.0000 C   0  0
    6.2113  -13.8620    0.0000 O   0  0
    9.9493   -8.7068    0.0000 C   0  0
    6.2010  -15.4930    0.0000 O   0  0
    4.0734  -16.7102    0.0000 O   0  0
   10.6527   -8.2999    0.0000 C   0  0
    9.9458   -9.5206    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  1
 16 21  1  0
 17 22  1  0
 17 23  1  1
 18 24  1  0
 19 25  1  0
 19 26  1  0
 19 27  1  6
 22 28  1  0
 22 29  1  6
 22 30  1  1
 31 25  1  1
 25 32  1  1
 26 33  1  0
 28 34  1  1
 29 35  1  0
 31 36  1  0
 33 37  1  1
 38 35  1  1
 36 39  1  0
 36 40  1  6
 38 41  1  0
 38 42  1  0
 39 43  1  0
 39 44  1  1
 41 45  1  0
 42 46  1  0
 42 47  1  6
 43 48  1  0
 45 49  1  0
 45 50  1  1
 46 51  1  1
 48 52  2  0
 49 53  1  6
 50 54  1  0
 52 55  1  0
 52 56  1  0
 13 15  1  1
 20 23  1  0
 21 25  1  0
 24 28  1  0
 31 33  1  0
 46 49  1  0
  1 34  1  1
M  END
> <Source_Id>
C08985

> <Synonyms>
Thalicoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalicoside A

> <Canonical_Smiles>
C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](CC[C@@]46C[C@@]36CC[C@]12C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
5988

> <Molecular_Formula>
C42H70O14

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.47656

$$$$

  SciTegic01210910582D

 86 94  0  0  0  0            999 V2000
   13.3834  -15.1833    0.0000 C   0  0  1  0  0  0
   13.3909  -16.0161    0.0000 C   0  0  1  0  0  0
   12.6606  -14.7751    0.0000 O   0  0
   12.6805  -16.4395    0.0000 C   0  0  1  0  0  0
   14.1178  -16.4285    0.0000 O   0  0
   11.9459  -15.1943    0.0000 C   0  0  1  0  0  0
   12.6857  -17.2750    0.0000 O   0  0
   11.9512  -16.0298    0.0000 C   0  0  1  0  0  0
   14.1223  -17.2597    0.0000 C   0  0  1  0  0  0
   11.2136  -14.7870    0.0000 C   0  0
   11.9643  -17.6991    0.0000 C   0  0  2  0  0  0
   11.2328  -16.4597    0.0000 O   0  0
   14.8522  -17.6695    0.0000 C   0  0  2  0  0  0
   13.4042  -17.6768    0.0000 O   0  0
   11.2132  -13.9502    0.0000 O   0  0
   10.4984  -15.2146    0.0000 O   0  0
   11.2420  -17.2896    0.0000 O   0  0
   11.9766  -18.5306    0.0000 C   0  0  1  0  0  0
   15.5639  -17.2486    0.0000 O   0  0
   14.8568  -18.5007    0.0000 C   0  0  2  0  0  0
   13.4130  -18.5143    0.0000 C   0  0
   10.5239  -17.7068    0.0000 C   0  0  1  0  0  0
   11.2613  -18.9536    0.0000 C   0  0  2  0  0  0
   12.7025  -18.9376    0.0000 O   0  0
   16.2796  -17.6623    0.0000 C   0  0  1  0  0  0
   14.1382  -18.9296    0.0000 C   0  0  2  0  0  0
   15.5850  -18.9177    0.0000 O   0  0
   10.5315  -18.5396    0.0000 C   0  0  1  0  0  0
    9.7919  -17.3028    0.0000 C   0  0
   11.2689  -19.7864    0.0000 O   0  0
   17.0135  -17.2542    0.0000 C   0  0  1  0  0  0
   16.2699  -18.4893    0.0000 O   0  0
   14.1397  -19.7591    0.0000 O   0  0
    9.8180  -18.9743    0.0000 O   0  0
    9.7947  -16.4687    0.0000 O   0  0
   17.7268  -17.6792    0.0000 C   0  0  2  0  0  0
   17.0657  -16.4605    0.0000 O   0  0
   16.9898  -18.9223    0.0000 C   0  0
   17.7184  -18.5109    0.0000 C   0  0  1  0  0  0
   18.4552  -17.2720    0.0000 O   0  0
   18.4363  -18.9388    0.0000 O   0  0
   19.9582  -12.5109    0.0000 C   0  0  2  0  0  0
   19.2490  -12.0897    0.0000 C   0  0  2  0  0  0
   20.6819  -12.1041    0.0000 C   0  0  2  0  0  0
   19.9436  -13.3383    0.0000 C   0  0  1  0  0  0
   20.6750  -12.9315    0.0000 C   0  0
   18.5252  -12.4895    0.0000 C   0  0
   19.2635  -11.2555    0.0000 C   0  0
   20.6930  -11.2769    0.0000 C   0  0  1  0  0  0
   21.3953  -12.5323    0.0000 O   0  0
   19.2276  -13.7443    0.0000 C   0  0
   19.9402  -14.1613    0.0000 O   0  0
   20.6716  -13.7588    0.0000 O   0  0
   18.5183  -13.3237    0.0000 C   0  0  1  0  0  0
   17.8085  -12.0717    0.0000 C   0  0
   19.9796  -10.8564    0.0000 C   0  0
   21.4166  -10.8743    0.0000 O   0  0
   22.1121  -12.1144    0.0000 C   0  0
   17.7940  -13.7332    0.0000 C   0  0  1  0  0  0
   18.5073  -14.1544    0.0000 C   0  0
   17.0848  -12.4861    0.0000 C   0  0
   20.3482  -10.2117    0.0000 C   0  0
   19.6008  -10.2534    0.0000 C   0  0
   22.8323  -12.5323    0.0000 O   0  0
   22.1121  -11.2769    0.0000 C   0  0
   17.0737  -13.3168    0.0000 C   0  0  2  0  0  0
   17.7940  -14.5681    0.0000 C   0  0
   17.7871  -12.8990    0.0000 C   0  0
   16.3500  -13.7263    0.0000 C   0  0  2  0  0  0
   17.0703  -14.9818    0.0000 C   0  0
   16.3500  -14.5605    0.0000 C   0  0  1  0  0  0
   15.6332  -13.3134    0.0000 C   0  0
   16.3500  -12.8956    0.0000 C   0  0
   15.6332  -14.9749    0.0000 C   0  0  1  0  0  0
   14.9164  -13.7263    0.0000 C   0  0
   14.9164  -14.5605    0.0000 C   0  0  2  0  0  0
   15.8056  -15.6974    0.0000 C   0  0
   15.3343  -15.6569    0.0000 C   0  0
   14.1892  -14.9749    0.0000 O   0  0
   21.4125  -10.0417    0.0000 C   0  0
   22.1250   -9.6250    0.0000 C   0  0
   22.8417  -10.0375    0.0000 C   0  0
   20.6921   -9.6281    0.0000 O   0  0
   22.1250   -8.8000    0.0000 C   0  0
   21.4083   -8.3917    0.0000 C   0  0
   16.3417  -15.9917    0.0000 O   0  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  1
  4  8  1  0
  9  5  1  1
  6 10  1  1
 11  7  1  1
  8 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  1  0
 13 19  1  6
 13 20  1  0
 14 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 25 19  1  1
 20 26  1  0
 20 27  1  1
 22 28  1  0
 22 29  1  1
 23 30  1  1
 25 31  1  0
 25 32  1  0
 26 33  1  1
 28 34  1  1
 29 35  1  0
 31 36  1  0
 31 37  1  6
 32 38  1  0
 36 39  1  0
 36 40  1  1
 39 41  1  6
 42 43  1  0
 42 44  1  0
 42 45  1  0
 42 46  1  1
 43 47  1  0
 43 48  1  6
 44 49  1  0
 44 50  1  6
 45 51  1  0
 45 52  1  6
 46 53  1  0
 47 54  1  0
 47 55  2  0
 48 56  1  0
 49 57  1  1
 50 58  1  0
 54 59  1  0
 54 60  1  6
 55 61  1  0
 56 62  1  0
 56 63  1  0
 58 64  2  0
 58 65  1  0
 59 66  1  0
 59 67  1  0
 59 68  1  1
 66 69  1  0
 67 70  1  0
 69 71  1  0
 69 72  1  0
 69 73  1  1
 71 74  1  0
 72 75  1  0
 74 76  1  0
 74 77  1  6
 74 78  1  1
 76 79  1  1
 49 56  1  0
 51 54  1  0
 66 61  1  1
 71 70  1  1
 75 76  1  0
  6  8  1  0
 57 80  1  0
 21 26  1  0
 80 81  1  0
 23 28  1  0
 81 82  1  0
 38 39  1  0
 80 83  2  0
 81 84  2  0
  1  2  1  0
 84 85  1  0
  1 79  1  1
  1  3  1  0
 77 86  1  0
M  END
> <Source_Id>
C08986

> <Synonyms>
Theasaponin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Theasaponin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8OC[C@H](O)[C@H](O)[C@H
]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <MMDid>
5989

> <Molecular_Formula>
C59H92O27

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1232.582605

$$$$

  SciTegic01210910582D

 92102  0  0  0  0            999 V2000
   19.0300  -14.2987    0.0000 O   0  0
   19.7160  -13.8926    0.0000 C   0  0  2  0  0  0
   20.3917  -14.2875    0.0000 C   0  0  2  0  0  0
   19.7208  -13.1071    0.0000 C   0  0  2  0  0  0
   21.0851  -13.8910    0.0000 C   0  0  1  0  0  0
   20.3877  -12.7179    0.0000 C   0  0
   21.0708  -13.1083    0.0000 O   0  0
   21.7745  -14.2763    0.0000 O   0  0
   19.0268  -12.7077    0.0000 O   0  0
   19.1292  -18.2667    0.0000 C   0  0  1  0  0  0
   19.8148  -18.6453    0.0000 C   0  0  1  0  0  0
   18.4579  -18.6546    0.0000 O   0  0
   19.8236  -19.4253    0.0000 C   0  0  2  0  0  0
   20.4861  -18.2446    0.0000 O   0  0
   18.4621  -19.4460    0.0000 C   0  0
   19.1480  -19.8325    0.0000 C   0  0  1  0  0  0
   20.5101  -19.8165    0.0000 O   0  0
   19.1583  -20.6119    0.0000 O   0  0
   20.3978  -15.0936    0.0000 O   0  0
   19.7378  -15.5065    0.0000 C   0  0  1  0  0  0
   19.7666  -16.2970    0.0000 C   0  0  1  0  0  0
   19.0453  -15.1418    0.0000 O   0  0
   19.1083  -16.7049    0.0000 C   0  0  1  0  0  0
   20.4523  -16.6532    0.0000 O   0  0
   18.3866  -15.5630    0.0000 C   0  0  2  0  0  0
   18.4167  -16.3417    0.0000 C   0  0  2  0  0  0
   19.1340  -17.4864    0.0000 O   0  0
   17.6921  -15.2059    0.0000 C   0  0
   12.9000  -12.4833    0.0000 C   0  0  1  0  0  0
   12.9163  -13.2655    0.0000 C   0  0  2  0  0  0
   12.2070  -12.1110    0.0000 O   0  0
   17.7375  -16.7334    0.0000 O   0  0
   13.6087  -13.6463    0.0000 O   0  0
   12.2473  -13.6763    0.0000 C   0  0  2  0  0  0
   11.5448  -12.5167    0.0000 C   0  0  1  0  0  0
   17.0682  -17.1379    0.0000 C   0  0
   13.6297  -14.4427    0.0000 C   0  0  1  0  0  0
   11.5631  -13.3039    0.0000 C   0  0  1  0  0  0
   12.2653  -14.4625    0.0000 O   0  0
   10.8584  -12.1481    0.0000 C   0  0
   16.3837  -16.7533    0.0000 C   0  0
   17.0783  -17.9202    0.0000 O   0  0
   14.3189  -14.8218    0.0000 C   0  0  1  0  0  0
   12.9571  -14.8453    0.0000 O   0  0
   10.8856  -13.7142    0.0000 O   0  0
   10.8298  -11.3616    0.0000 O   0  0
   15.7105  -17.1571    0.0000 C   0  0  1  0  0  0
   14.3386  -15.6051    0.0000 C   0  0  2  0  0  0
   14.9994  -14.4047    0.0000 O   0  0
   12.9737  -15.6418    0.0000 C   0  0
   15.0230  -16.7750    0.0000 C   0  0
   16.0987  -17.8222    0.0000 C   0  0
   15.3219  -17.8560    0.0000 O   0  0
   13.6599  -16.0192    0.0000 C   0  0  2  0  0  0
   15.0147  -15.9854    0.0000 O   0  0
   14.3609  -17.1732    0.0000 C   0  0
   13.6747  -16.7916    0.0000 O   0  0
   14.3709  -17.9554    0.0000 O   0  0
   18.9997   -9.7848    0.0000 C   0  0  1  0  0  0
   18.3297   -9.3901    0.0000 C   0  0  2  0  0  0
   18.9997  -10.5644    0.0000 C   0  0
   19.6797   -9.4046    0.0000 C   0  0
   17.6496   -9.7668    0.0000 C   0  0
   18.3408   -8.6069    0.0000 C   0  0
   18.3117  -10.9405    0.0000 C   0  0
   19.6832   -8.6249    0.0000 C   0  0
   17.6309  -10.5458    0.0000 C   0  0  1  0  0  0
   16.9687   -9.3714    0.0000 C   0  0
   19.0252   -8.2407    0.0000 C   0  0
   16.9653  -10.9371    0.0000 C   0  0  1  0  0  0
   17.6309  -11.3249    0.0000 C   0  0
   16.2927   -9.7634    0.0000 C   0  0
   19.4088   -7.5625    0.0000 C   0  0
   18.6222   -7.5625    0.0000 C   0  0
   16.2927  -10.5347    0.0000 C   0  0  2  0  0  0
   16.9653  -11.7127    0.0000 C   0  0
   16.9584  -10.1394    0.0000 C   0  0
   15.6153  -10.9267    0.0000 C   0  0  2  0  0  0
   16.2775  -12.1004    0.0000 C   0  0
   15.6084  -11.7093    0.0000 C   0  0  1  0  0  0
   14.9316  -10.5347    0.0000 C   0  0
   15.6008  -10.1394    0.0000 C   0  0
   14.9316  -12.1004    0.0000 C   0  0  1  0  0  0
   14.2515  -10.9267    0.0000 C   0  0  1  0  0  0
   14.2515  -11.7093    0.0000 C   0  0  2  0  0  0
   15.1328  -12.8615    0.0000 C   0  0
   14.7270  -12.8615    0.0000 C   0  0
   13.5782  -10.5347    0.0000 O   0  0
   13.5782  -12.1004    0.0000 O   0  0
   15.5167  -13.5333    0.0000 O   0  0
   20.8625  -10.4583    0.0000 C   0  0
   21.6792   -9.9708    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  9  1  1
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
 34 39  1  1
 35 40  1  1
 36 41  1  0
 36 42  2  0
 37 43  1  0
 37 44  1  0
 38 45  1  6
 40 46  1  0
 41 47  1  0
 43 48  1  0
 43 49  1  6
 44 50  1  0
 47 51  1  0
 47 52  1  6
 47 53  1  1
 48 54  1  0
 48 55  1  1
 51 56  1  0
 54 57  1  1
 56 58  2  0
 35 38  1  0
 50 54  1  0
 56 57  1  0
 16 18  1  6
 15 16  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  1
 20 19  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 23 26  1  0
 23 27  1  6
 25 28  1  6
 25 26  1  0
 29 30  1  0
 29 31  1  0
 30 33  1  6
 30 34  1  0
 31 35  1  0
 32 36  1  0
 59 60  1  0
 59 61  1  0
 59 62  1  0
 60 63  1  0
 60 64  1  6
 61 65  1  0
 62 66  1  0
 63 67  1  0
 63 68  2  0
 64 69  1  0
 67 70  1  0
 67 71  1  6
 68 72  1  0
 69 73  1  0
 69 74  1  0
 70 75  1  0
 70 76  1  0
 70 77  1  1
 75 78  1  0
 76 79  1  0
 78 80  1  0
 78 81  1  0
 78 82  1  1
 80 83  1  0
 81 84  1  0
 83 85  1  0
 83 86  1  6
 83 87  1  1
 84 88  1  1
 85 89  1  1
 65 67  1  0
 66 69  1  0
 75 72  1  1
 80 79  1  1
 84 85  1  0
 29 89  1  1
 37 33  1  1
 86 90  1  0
 26 32  1  1
 34 38  1  0
 10 27  1  1
  3 19  1  6
  5  8  1  1
 59 91  1  1
  6  7  1  0
 92 91  2  0
 91  8  1  0
M  END
> <Source_Id>
C08987

> <Synonyms>
Tubeimoside I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tubeimoside I

> <Canonical_Smiles>
C[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@
H]1[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H]2O)[C@H](O)[C@H]%10O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5

> <MMDid>
5990

> <Molecular_Formula>
C63H98O29

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1318.619385

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    7.2177  -11.7755    0.0000 C   0  0  1  0  0  0
    6.5073  -11.3548    0.0000 C   0  0  2  0  0  0
    7.2073  -12.5962    0.0000 C   0  0
    7.9349  -11.3755    0.0000 C   0  0
    7.9280  -12.1893    0.0000 C   0  0
    5.7901  -11.7549    0.0000 C   0  0
    6.5211  -10.5307    0.0000 C   0  0  2  0  0  0
    6.4901  -13.0031    0.0000 C   0  0
    7.9487  -10.5514    0.0000 C   0  0
    7.9280  -13.0169    0.0000 O   0  0
    8.6487  -11.7721    0.0000 O   0  0
    5.7797  -12.5790    0.0000 C   0  0  1  0  0  0
    5.0763  -11.3376    0.0000 C   0  0
    7.2384  -10.1273    0.0000 C   0  0  1  0  0  0
    5.8073  -10.1031    0.0000 C   0  0
    5.0625  -12.9928    0.0000 C   0  0  1  0  0  0
    5.7694  -13.4066    0.0000 C   0  0
    4.3556  -11.7445    0.0000 C   0  0
    7.2522   -9.2962    0.0000 C   0  0
    4.3487  -12.5721    0.0000 C   0  0  2  0  0  0
    5.0625  -13.8204    0.0000 C   0  0
    5.0556  -12.1583    0.0000 C   0  0
    3.6280  -12.9859    0.0000 C   0  0  2  0  0  0
    4.3418  -14.2307    0.0000 C   0  0
    3.6246  -13.8135    0.0000 C   0  0  1  0  0  0
    2.9177  -12.5686    0.0000 C   0  0
    3.6211  -12.1549    0.0000 C   0  0
    2.9177  -14.2273    0.0000 C   0  0
    2.1970  -12.9859    0.0000 C   0  0
    2.1970  -13.8135    0.0000 C   0  0  2  0  0  0
    2.6901  -15.0273    0.0000 C   0  0
    3.1246  -15.0273    0.0000 C   0  0
    1.4763  -14.2273    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  6
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  1
 12 16  1  0
 12 17  1  6
 13 18  1  0
 14 19  1  6
 16 20  1  0
 16 21  1  0
 16 22  1  1
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 30 33  1  1
  8 12  1  0
  9 14  1  0
 20 18  1  1
 25 24  1  1
 29 30  1  0
M  END
> <Source_Id>
C08988
HMDB02395

> <Synonyms>
Ursolic acid
Ursolic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ursolic acid

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O

> <MMDid>
5991

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910582D

 86 95  0  0  0  0            999 V2000
   19.2750  -16.7875    0.0000 C   0  0  1  0  0  0
   19.9901  -16.3723    0.0000 C   0  0  2  0  0  0
   19.2833  -17.6202    0.0000 O   0  0
   19.9781  -15.5461    0.0000 O   0  0
   20.7091  -16.7755    0.0000 C   0  0  2  0  0  0
   20.0043  -18.0199    0.0000 C   0  0  1  0  0  0
   19.9650  -14.7146    0.0000 C   0  0  1  0  0  0
   20.7160  -17.6037    0.0000 C   0  0  2  0  0  0
   21.4229  -16.3557    0.0000 O   0  0
   20.0144  -18.8497    0.0000 C   0  0
   20.6644  -14.2739    0.0000 C   0  0  1  0  0  0
   19.2340  -14.3173    0.0000 O   0  0
   21.4363  -18.0116    0.0000 O   0  0
   20.6431  -13.4417    0.0000 C   0  0  1  0  0  0
   21.4012  -14.6610    0.0000 O   0  0
   19.2039  -13.4935    0.0000 C   0  0  2  0  0  0
   19.9137  -13.0500    0.0000 C   0  0  2  0  0  0
   21.3461  -13.0030    0.0000 O   0  0
   18.4712  -13.0992    0.0000 C   0  0
   19.8855  -12.2226    0.0000 O   0  0
   20.5946  -11.7874    0.0000 C   0  0  1  0  0  0
   20.5732  -10.9551    0.0000 C   0  0  1  0  0  0
   21.3173  -12.1840    0.0000 O   0  0
   21.2772  -10.5305    0.0000 C   0  0  1  0  0  0
   19.8439  -10.5635    0.0000 O   0  0
   22.0203  -11.7454    0.0000 C   0  0
   21.2558   -9.6982    0.0000 O   0  0
   21.9969  -10.9168    0.0000 C   0  0  1  0  0  0
   21.9601   -9.2643    0.0000 C   0  0  1  0  0  0
   22.7097  -10.4835    0.0000 O   0  0
   21.9367   -8.4357    0.0000 C   0  0  1  0  0  0
   22.6911   -9.6616    0.0000 O   0  0
   22.6501   -7.9941    0.0000 C   0  0  1  0  0  0
   21.2037   -8.0419    0.0000 O   0  0
   23.3941   -9.2230    0.0000 C   0  0  2  0  0  0
   23.3738   -8.3961    0.0000 C   0  0  2  0  0  0
   22.6193   -7.1701    0.0000 O   0  0
   24.1216   -9.6183    0.0000 C   0  0
   24.0798   -7.9591    0.0000 O   0  0
   17.1414  -16.3844    0.0000 C   0  0
   16.4430  -15.9708    0.0000 C   0  0  2  0  0  0
   17.1379  -17.2121    0.0000 C   0  0  1  0  0  0
   17.8661  -15.9888    0.0000 C   0  0
   15.7224  -16.3656    0.0000 C   0  0
   16.4540  -15.1466    0.0000 C   0  0
   16.4284  -17.6228    0.0000 C   0  0
   17.8772  -15.1645    0.0000 C   0  0
   15.7148  -17.1975    0.0000 C   0  0  1  0  0  0
   15.0129  -15.9556    0.0000 C   0  0
   17.1753  -14.7434    0.0000 C   0  0
   14.9943  -17.6076    0.0000 C   0  0  1  0  0  0
   15.7003  -18.0219    0.0000 C   0  0
   14.2958  -16.3587    0.0000 C   0  0
   17.5777  -14.0228    0.0000 C   0  0
   16.7500  -14.0228    0.0000 C   0  0
   14.2848  -17.1865    0.0000 C   0  0  2  0  0  0
   14.9943  -18.4395    0.0000 C   0  0
   14.9866  -16.7764    0.0000 C   0  0
   13.5600  -17.6008    0.0000 C   0  0  2  0  0  0
   14.2772  -18.8461    0.0000 C   0  0
   13.5566  -18.4284    0.0000 C   0  0  1  0  0  0
   12.8430  -17.1865    0.0000 C   0  0
   13.5566  -16.7764    0.0000 C   0  0
   12.8430  -18.8461    0.0000 C   0  0  1  0  0  0
   12.1224  -17.6008    0.0000 C   0  0  1  0  0  0
   12.1224  -18.4284    0.0000 C   0  0  2  0  0  0
   13.0539  -19.6406    0.0000 C   0  0
   12.4294  -19.5633    0.0000 C   0  0
   11.4053  -17.1865    0.0000 O   0  0
   11.4050  -18.8450    0.0000 O   0  0
   10.6822  -19.2587    0.0000 C   0  0  2  0  0  0
    9.9624  -18.8501    0.0000 O   0  0
   10.6876  -20.0820    0.0000 C   0  0  1  0  0  0
    9.2443  -19.2627    0.0000 C   0  0  1  0  0  0
    9.9740  -20.5020    0.0000 C   0  0  2  0  0  0
   11.4036  -20.4973    0.0000 O   0  0
    9.2526  -20.0877    0.0000 C   0  0  2  0  0  0
    8.5264  -18.8504    0.0000 C   0  0
    9.9691  -21.3280    0.0000 O   0  0
    8.5365  -20.5052    0.0000 O   0  0
    8.5258  -18.0259    0.0000 O   0  0
   17.8500  -16.7917    0.0000 C   0  0
   18.5625  -16.3792    0.0000 O   0  0
   17.1333  -18.0333    0.0000 O   0  0
   17.8513  -17.6167    0.0000 O   0  0
   13.6333  -20.2208    0.0000 O   0  0
  5  8  1  0
  5  9  1  1
  6 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  1
 11 14  1  0
 11 15  1  1
 12 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  1
 17 20  1  6
 21 20  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  1
 24 28  1  0
 29 27  1  1
 28 30  1  6
 29 31  1  0
 29 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 33 36  1  0
 33 37  1  6
 35 38  1  6
 36 39  1  1
  6  8  1  0
 16 17  1  0
 26 28  1  0
 35 36  1  0
  1  2  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 41 44  1  0
 41 45  1  6
 42 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  2  0
 45 50  1  0
 48 51  1  0
 48 52  1  6
 49 53  1  0
 50 54  1  0
 50 55  1  0
 51 56  1  0
 51 57  1  0
 51 58  1  1
 56 59  1  0
 57 60  1  0
 59 61  1  0
 59 62  1  0
 59 63  1  1
 61 64  1  0
 62 65  1  0
 64 66  1  0
 64 67  1  6
 64 68  1  1
 65 69  1  1
 66 70  1  1
 71 70  1  1
 71 72  1  0
 71 73  1  0
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 77  1  0
 74 78  1  1
 75 79  1  1
 77 80  1  6
 78 81  1  0
 46 48  1  0
 47 50  1  0
 56 53  1  1
 61 60  1  1
 65 66  1  0
 75 77  1  0
  1  3  1  0
 82 40  1  0
  2  4  1  6
 82 83  1  0
  1 83  1  1
  2  5  1  0
 42 84  1  6
  3  6  1  0
 82 85  2  0
  7  4  1  6
 67 86  1  0
M  END
> <Source_Id>
C08989

> <Synonyms>
Virgaureasaponin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Virgaureasaponin I

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)C56CCC(C)(C)C[C@H]5C7=CC[C@@H]8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H]
(O)[C@H]%10O)[C@@](C)(CO)[C@@H]9CC[C@@]8(C)[C@]7(C)C[C@H]6O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5992

> <Molecular_Formula>
C59H96O27

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1236.613905

$$$$

  SciTegic01210910582D

 58 64  0  0  0  0            999 V2000
   21.3741  -11.7836    0.0000 C   0  0  2  0  0  0
   21.7787  -11.0635    0.0000 C   0  0
   20.9537  -11.0635    0.0000 C   0  0
   21.5620  -10.2635    0.0000 O   0  0
   22.6037  -11.0635    0.0000 O   0  0
   23.0120  -11.7760    0.0000 C   0  0
   12.0292  -17.9333    0.0000 C   0  0  2  0  0  0
   11.3140  -17.5125    0.0000 O   0  0
   12.0216  -18.7650    0.0000 C   0  0  1  0  0  0
   10.5913  -17.9234    0.0000 C   0  0  1  0  0  0
   11.3003  -19.1712    0.0000 C   0  0  2  0  0  0
   12.7335  -19.1797    0.0000 O   0  0
   10.5867  -18.7534    0.0000 C   0  0  1  0  0  0
    9.8778  -17.5056    0.0000 C   0  0
   11.2941  -19.9981    0.0000 O   0  0
    9.8747  -19.1624    0.0000 O   0  0
    9.8840  -16.6787    0.0000 O   0  0
   14.9042  -16.2833    0.0000 C   0  0  2  0  0  0
   14.1913  -15.8697    0.0000 O   0  0
   14.9029  -17.1178    0.0000 C   0  0  1  0  0  0
   13.4683  -16.2854    0.0000 C   0  0  1  0  0  0
   14.1833  -17.5276    0.0000 C   0  0  2  0  0  0
   15.6157  -17.5314    0.0000 O   0  0
   13.4704  -17.1139    0.0000 C   0  0  1  0  0  0
   12.7554  -15.8718    0.0000 C   0  0
   14.1855  -18.3561    0.0000 O   0  0
   12.7491  -17.5266    0.0000 O   0  0
   12.7502  -15.0415    0.0000 O   0  0
   20.6397  -13.0043    0.0000 C   0  0  1  0  0  0
   19.9224  -13.4112    0.0000 C   0  0
   21.3466  -13.4284    0.0000 C   0  0  1  0  0  0
   20.6500  -12.1836    0.0000 C   0  0
   19.9155  -14.2319    0.0000 C   0  0  2  0  0  0
   19.2155  -12.9905    0.0000 C   0  0
   21.3397  -14.2491    0.0000 C   0  0
   22.0672  -13.0216    0.0000 C   0  0
   22.0569  -13.8388    0.0000 C   0  0
   19.1948  -14.6422    0.0000 C   0  0  1  0  0  0
   20.6224  -14.6526    0.0000 C   0  0
   19.9086  -15.0560    0.0000 C   0  0
   18.4914  -13.3974    0.0000 C   0  0
   22.0776  -12.2009    0.0000 C   0  0
   22.0535  -14.6664    0.0000 O   0  0
   22.7776  -13.4319    0.0000 O   0  0
   18.4845  -14.2216    0.0000 C   0  0  2  0  0  0
   19.1948  -15.4664    0.0000 C   0  0
   19.1879  -13.8112    0.0000 C   0  0
   17.7707  -14.6353    0.0000 C   0  0  2  0  0  0
   18.4776  -15.8767    0.0000 C   0  0
   17.7672  -15.4595    0.0000 C   0  0  1  0  0  0
   17.0603  -14.2181    0.0000 C   0  0
   17.7638  -13.8078    0.0000 C   0  0
   17.0603  -15.8767    0.0000 C   0  0
   16.3362  -14.6353    0.0000 C   0  0
   16.3362  -15.4595    0.0000 C   0  0  2  0  0  0
   16.6328  -16.5871    0.0000 C   0  0
   17.2638  -16.6733    0.0000 C   0  0
   15.6224  -15.8767    0.0000 O   0  0
  1  2  1  1
  1  3  1  6
  2  4  2  0
  2  5  1  0
  5  6  1  0
 21 24  1  0
 21 25  1  1
 22 26  1  1
 24 27  1  1
 25 28  1  0
 22 24  1  0
 11 13  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  6
 10 13  1  0
 10 14  1  1
 11 15  1  1
 13 16  1  1
 14 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 31 36  1  0
 31 37  1  1
 32  1  1  0
 33 38  1  0
 33 39  1  0
 33 40  1  6
 34 41  1  0
 36 42  1  0
 37 43  2  0
 37 44  1  0
 38 45  1  0
 38 46  1  0
 38 47  1  1
 45 48  1  0
 46 49  1  0
 48 50  1  0
 48 51  1  0
 48 52  1  1
 50 53  1  0
 51 54  1  0
 53 55  1  0
 53 56  1  0
 53 57  1  0
 55 58  1  1
 35 39  1  0
  1 42  1  0
 45 41  1  1
 50 49  1  1
 54 55  1  0
 20 22  1  0
 18 58  1  1
  7 27  1  1
 20 23  1  6
M  END
> <Source_Id>
C08990

> <Synonyms>
Yiamoloside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Yiamoloside B

> <Canonical_Smiles>
COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
5993

> <Molecular_Formula>
C43H68O15

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.455825

$$$$

  SciTegic01210910582D

 69 77  0  0  0  0            999 V2000
   11.3218  -18.3431    0.0000 C   0  0  1  0  0  0
   10.5972  -17.9309    0.0000 C   0  0  1  0  0  0
   11.3282  -19.1708    0.0000 O   0  0
    9.8888  -18.3542    0.0000 C   0  0  1  0  0  0
   10.5908  -17.1033    0.0000 O   0  0
   10.6135  -19.5933    0.0000 C   0  0  2  0  0  0
    9.8952  -19.1853    0.0000 C   0  0  2  0  0  0
    9.1578  -17.9456    0.0000 O   0  0
   10.6199  -20.4209    0.0000 C   0  0
    9.1846  -19.6044    0.0000 O   0  0
   14.1750  -16.6500    0.0000 C   0  0  1  0  0  0
   14.1896  -17.4759    0.0000 C   0  0  1  0  0  0
   13.4502  -16.2471    0.0000 O   0  0
   13.4823  -17.9007    0.0000 C   0  0  2  0  0  0
   14.9157  -17.8792    0.0000 O   0  0
   12.7441  -16.6745    0.0000 C   0  0
   12.7587  -17.5005    0.0000 C   0  0  2  0  0  0
   13.4952  -18.7298    0.0000 O   0  0
   12.0496  -17.9369    0.0000 O   0  0
   19.1970  -14.5931    0.0000 C   0  0  2  0  0  0
   19.2039  -13.7723    0.0000 C   0  0  1  0  0  0
   18.4824  -14.9997    0.0000 C   0  0  1  0  0  0
   20.1081  -14.5856    0.0000 C   0  0
   19.9080  -15.0177    0.0000 C   0  0
   19.9260  -13.3656    0.0000 C   0  0  2  0  0  0
   18.4970  -13.3518    0.0000 C   0  0
   17.7755  -14.5821    0.0000 C   0  0  2  0  0  0
   18.4824  -15.8275    0.0000 C   0  0
   18.4680  -14.1685    0.0000 C   0  0
   20.6329  -13.7826    0.0000 C   0  0  2  0  0  0
   20.6225  -14.6069    0.0000 O   0  0
   19.9363  -12.5414    0.0000 C   0  0  1  0  0  0
   17.7755  -13.7543    0.0000 C   0  0
   17.0541  -14.9962    0.0000 C   0  0  2  0  0  0
   17.7611  -16.2375    0.0000 C   0  0
   21.3585  -13.3905    0.0000 O   0  0
   19.9329  -11.5018    0.0000 O   0  0
   20.6543  -12.1382    0.0000 C   0  0
   19.2184  -12.1237    0.0000 C   0  0
   17.0466  -15.8240    0.0000 C   0  0  1  0  0  0
   16.3321  -14.5787    0.0000 C   0  0
   17.0431  -14.1651    0.0000 C   0  0
   21.3620  -12.5627    0.0000 C   0  0  2  0  0  0
   19.2073  -11.0912    0.0000 C   0  0  1  0  0  0
   16.3321  -16.2375    0.0000 C   0  0
   15.6141  -14.9962    0.0000 C   0  0
   22.0764  -12.1451    0.0000 C   0  0
   19.2073  -10.2599    0.0000 C   0  0  1  0  0  0
   18.4893  -11.5129    0.0000 O   0  0
   15.6141  -15.8240    0.0000 C   0  0  2  0  0  0
   16.6970  -16.9520    0.0000 C   0  0
   15.9876  -16.9083    0.0000 C   0  0
   22.7944  -12.5593    0.0000 C   0  0
   18.4893   -9.8464    0.0000 C   0  0  1  0  0  0
   19.9294   -9.8499    0.0000 O   0  0
   17.7755  -11.0912    0.0000 C   0  0  2  0  0  0
   14.8961  -16.2375    0.0000 O   0  0
   23.5131  -12.1451    0.0000 C   0  0
   22.7944  -13.3905    0.0000 C   0  0
   17.7755  -10.2676    0.0000 C   0  0  2  0  0  0
   18.4893   -9.0186    0.0000 O   0  0
   20.6405  -10.2599    0.0000 C   0  0
   17.0575  -11.5129    0.0000 C   0  0
   17.0610   -9.8574    0.0000 O   0  0
   19.2039   -8.6115    0.0000 C   0  0
   21.3585   -9.8464    0.0000 C   0  0
   20.6440  -11.0877    0.0000 O   0  0
   19.2039   -7.7719    0.0000 C   0  0
   19.9294   -9.0152    0.0000 O   0  0
 12 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  1
 17 19  1  1
 16 17  1  0
  7 10  1  6
  6  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  1
  6  9  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  1
 20 24  1  0
 25 21  1  1
 21 26  1  6
 22 27  1  0
 22 28  1  0
 22 29  1  1
 30 23  1  1
 24 31  1  0
 25 32  1  0
 26 33  1  0
 27 34  1  0
 28 35  1  0
 30 36  1  0
 32 37  1  1
 32 38  1  0
 32 39  1  6
 34 40  1  0
 34 41  1  0
 34 42  1  1
 36 43  1  0
 44 37  1  6
 40 45  1  0
 41 46  1  0
 43 47  1  6
 44 48  1  0
 44 49  1  0
 45 50  1  0
 45 51  1  0
 45 52  1  0
 47 53  2  0
 48 54  1  0
 48 55  1  1
 49 56  1  0
 50 57  1  1
 53 58  1  0
 53 59  1  0
 54 60  1  0
 54 61  1  1
 55 62  1  0
 56 63  1  1
 60 64  1  6
 61 65  1  0
 62 66  1  0
 62 67  2  0
 65 68  1  0
 65 69  2  0
 25 30  1  0
 27 33  1  1
 30 31  1  0
 40 35  1  1
 38 43  1  0
 46 50  1  0
 56 60  1  0
 11 57  1  1
  1 19  1  6
M  END
> <Source_Id>
C08991

> <Synonyms>
Ziziphin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ziziphin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]6[C@H]7[C@](C)(C[C@@H](O[C@@]78C[C@@]56CO8)C=C(C)C)O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]9OC(=O)C)C3(C)C)[C@H]
(O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
5994

> <Molecular_Formula>
C51H80O18

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.53447

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.1000    0.2241    0.0000 C   0  0
    0.0966   -0.6034    0.0000 C   0  0
    0.8897    0.4724    0.0000 C   0  0
   -0.6138    0.6414    0.0000 C   0  0
    0.8828   -0.8621    0.0000 O   0  0
   -0.6138   -1.0207    0.0000 C   0  0
    1.3724   -0.2000    0.0000 C   0  0  1  0  0  0
   -1.3345    0.2241    0.0000 C   0  0
   -1.3345   -0.6034    0.0000 C   0  0
    2.2034   -0.2034    0.0000 C   0  0
   -2.0483    0.6414    0.0000 C   0  0
    2.6103   -0.9207    0.0000 C   0  0
    2.6172    0.5138    0.0000 C   0  0
   -2.0483    1.4690    0.0000 C   0  0
   -2.7690    0.2241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  7 10  1  6
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C08992

> <Synonyms>
Tremetone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tremetone

> <Canonical_Smiles>
CC(=C)[C@H]1Cc2cc(ccc2O1)C(=O)C

> <MMDid>
5995

> <Molecular_Formula>
C13H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.09938

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    1.0862   -0.1207    0.0000 C   0  0
    0.2552   -0.1172    0.0000 C   0  0
    1.5000    0.5966    0.0000 C   0  0
    1.4931   -0.8414    0.0000 C   0  0
   -0.2310   -0.7828    0.0000 O   0  0
   -0.2241    0.5552    0.0000 C   0  0
    2.3310    0.5897    0.0000 C   0  0
    1.0862    1.3138    0.0000 O   0  0
    2.3207   -0.8483    0.0000 C   0  0
   -1.0172   -0.5207    0.0000 C   0  0
   -1.0103    0.3069    0.0000 C   0  0
    2.7379   -0.1310    0.0000 C   0  0
    1.5035    2.0310    0.0000 C   0  0
   -1.7276   -0.9379    0.0000 C   0  0
   -1.7276    0.7172    0.0000 C   0  0
    3.5724   -0.1345    0.0000 O   0  0
   -2.4483   -0.5241    0.0000 C   0  0
   -2.4483    0.3069    0.0000 C   0  0
   -3.1655   -0.9414    0.0000 O   0  0
   -3.8862   -0.5241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 15 18  2  0
 17 19  1  0
 19 20  1  0
  9 12  2  0
 10 11  2  0
 17 18  1  0
M  END
> <Source_Id>
C08993

> <Synonyms>
Vignafuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vignafuran

> <Canonical_Smiles>
COc1ccc2cc(oc2c1)c3ccc(O)cc3OC

> <MMDid>
5996

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    3.6535  -11.7235    0.0000 C   0  0  1  0  0  0
    2.9427  -11.2977    0.0000 C   0  0  1  0  0  0
    2.9587  -10.4686    0.0000 C   0  0  2  0  0  0
    3.6852  -10.0660    0.0000 C   0  0  1  0  0  0
    4.3957  -10.4964    0.0000 C   0  0  2  0  0  0
    4.3796  -11.3255    0.0000 O   0  0
    2.2206  -11.6966    0.0000 O   0  0
    2.2524  -10.0383    0.0000 O   0  0
    3.7013   -9.2370    0.0000 O   0  0
    5.1223  -10.0938    0.0000 C   0  0
    5.1368   -9.2689    0.0000 O   0  0
    3.6403  -12.5513    0.0000 C   0  0
    2.9287  -12.9827    0.0000 C   0  0
    2.9458  -13.8117    0.0000 C   0  0
    3.6744  -14.2093    0.0000 C   0  0
    4.3649  -12.9531    0.0000 C   0  0
    4.3785  -13.7822    0.0000 C   0  0
    5.0996  -14.1830    0.0000 C   0  0
    5.8114  -13.7588    0.0000 C   0  0
    5.7978  -12.9297    0.0000 C   0  0
    5.0724  -12.5249    0.0000 O   0  0
    3.6935  -15.0382    0.0000 C   0  0
    2.2018  -12.5806    0.0000 O   0  0
    6.5095  -12.5014    0.0000 C   0  0
    7.2348  -12.9063    0.0000 C   0  0
    7.9466  -12.4779    0.0000 C   0  0
    7.2484  -13.7353    0.0000 O   0  0
    5.1131  -15.0121    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  3  8  1  1
  4  9  1  6
  5 10  1  1
 10 11  1  0
  1 12  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
 15 17  1  0
 24 25  1  0
 16 12  1  0
 25 26  1  0
 12 13  2  0
 25 27  2  0
 16 17  2  0
 18 28  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 13 14  1  0
 13 23  1  0
 14 15  2  0
 20 24  1  0
M  END
> <Source_Id>
C08994

> <Synonyms>
Aloesin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aloesin

> <Canonical_Smiles>
CC(=O)CC1=CC(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1

> <MMDid>
5997

> <Molecular_Formula>
C19H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.126385

$$$$

  SciTegic01210910582D

 41 46  0  0  0  0            999 V2000
    0.0833  -15.6083    0.0000 C   0  0
    0.0833  -16.4375    0.0000 C   0  0
    0.8037  -16.8542    0.0000 C   0  0
    0.8037  -15.1958    0.0000 C   0  0
    1.5199  -15.6083    0.0000 C   0  0
    1.5163  -16.4375    0.0000 C   0  0
    2.2290  -16.8572    0.0000 C   0  0
    2.2361  -15.1989    0.0000 C   0  0
    2.9530  -15.6144    0.0000 C   0  0
    2.9455  -16.4414    0.0000 C   0  0
    3.6585  -16.8635    0.0000 C   0  0
    4.3790  -16.4543    0.0000 C   0  0
    4.3865  -15.6273    0.0000 C   0  0
    3.6734  -15.2095    0.0000 O   0  0
    2.2396  -14.3697    0.0000 C   0  0
    2.2274  -17.6864    0.0000 O   0  0
    0.8056  -17.6833    0.0000 O   0  0
    3.6511  -17.6926    0.0000 O   0  0
    2.9582  -13.9598    0.0000 C   0  0
    1.5287  -13.1246    0.0000 C   0  0
    1.5251  -13.9537    0.0000 C   0  0
    2.2449  -12.7151    0.0000 C   0  0
    2.9584  -13.1331    0.0000 C   0  0
    3.6793  -12.7277    0.0000 C   0  0
    2.2522  -11.8876    0.0000 C   0  0
    2.9730  -11.4781    0.0000 C   0  0
    3.6845  -11.9031    0.0000 C   0  0
    4.4069  -11.4968    0.0000 C   0  0
    4.4176  -10.6696    0.0000 C   0  0
    3.7061  -10.2487    0.0000 C   0  0
    2.9838  -10.6509    0.0000 O   0  0
    5.1200  -11.9227    0.0000 O   0  0
    3.7169   -9.4196    0.0000 C   0  0
    4.3947  -13.1456    0.0000 O   0  0
    3.6754  -14.3791    0.0000 O   0  0
    0.8058  -14.3691    0.0000 O   0  0
   -0.6351  -15.1955    0.0000 O   0  0
    5.1088  -15.2213    0.0000 C   0  0
    0.0879  -13.9511    0.0000 C   0  0
    4.3955  -13.9651    0.0000 C   0  0
   -1.3539  -15.6076    0.0000 C   0  0
  4  1  2  0
 15 19  2  0
 19 23  1  0
 22 20  1  0
 20 21  2  0
 21 15  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
 22 23  1  0
 23 24  2  0
 24 27  1  0
 26 25  1  0
 25 22  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
  5  6  1  0
 28 32  2  0
  8 15  1  0
 30 33  1  0
  6  7  2  0
 24 34  1  0
  7 16  1  0
 19 35  1  0
  7 10  1  0
 21 36  1  0
  3 17  1  0
  1 37  1  0
  9  8  1  0
 13 38  1  0
 11 18  2  0
 36 39  1  0
  8  5  2  0
 35 40  1  0
  5  4  1  0
 37 41  1  0
M  END
> <Source_Id>
C08995

> <Synonyms>
Aurasperone D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aurasperone D

> <Canonical_Smiles>
COc1cc(O)c2c(O)c3C(=O)C=C(C)Oc3c(c4c(OC)cc5cc6OC(=CC(=O)c6c(O)c5c4OC)C)c2c1

> <MMDid>
5998

> <Molecular_Formula>
C31H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.13695

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    4.3627  -11.9358    0.0000 C   0  0  2  0  0  0
    3.6489  -11.5220    0.0000 O   0  0
    4.3627  -12.7599    0.0000 C   0  0  1  0  0  0
    2.9317  -11.9358    0.0000 C   0  0  1  0  0  0
    3.6489  -13.1737    0.0000 C   0  0  2  0  0  0
    5.0765  -13.1737    0.0000 O   0  0
    2.9317  -12.7599    0.0000 C   0  0  2  0  0  0
    2.2179  -11.5220    0.0000 C   0  0
    3.6489  -13.9978    0.0000 O   0  0
    2.2179  -13.1737    0.0000 O   0  0
    1.5041  -11.9358    0.0000 O   0  0
    5.0776  -11.5239    0.0000 C   0  0
    5.7972  -11.9185    0.0000 C   0  0
    5.0627  -10.6909    0.0000 C   0  0
    6.5075  -11.4944    0.0000 C   0  0
    5.8144  -12.7496    0.0000 O   0  0
    5.7696  -10.2599    0.0000 C   0  0
    4.3351  -10.2875    0.0000 O   0  0
    6.4972  -10.6668    0.0000 C   0  0
    7.2282  -11.8944    0.0000 C   0  0
    7.2075  -10.2427    0.0000 O   0  0
    7.9386  -11.4737    0.0000 C   0  0
    7.2420  -12.7220    0.0000 O   0  0
    7.9282  -10.6461    0.0000 C   0  0
    8.6420  -10.2185    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
  1 12  1  1
 12 13  2  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 17 19  1  0
 22 24  2  0
M  END
> <Source_Id>
C08996
HMDB02336

> <Synonyms>
Biflorin
Biflorin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Biflorin

> <Canonical_Smiles>
CC1=CC(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2O1

> <MMDid>
5999

> <Molecular_Formula>
C16H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.095085

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    2.0750   -9.3458    0.0000 C   0  0
    2.0875  -10.1292    0.0000 C   0  0
    2.7745  -10.5542    0.0000 C   0  0
    2.7745   -8.9458    0.0000 C   0  0
    3.4657   -9.3458    0.0000 C   0  0
    3.4622  -10.1542    0.0000 C   0  0
    4.1582  -10.5572    0.0000 C   0  0
    4.8578  -10.1603    0.0000 C   0  0
    4.8613   -9.3519    0.0000 C   0  0
    4.1653   -8.9489    0.0000 O   0  0
    2.7765  -11.3583    0.0000 O   0  0
    2.7756   -8.1417    0.0000 C   0  0
    2.0783   -7.7366    0.0000 O   0  0
    3.4697   -7.7384    0.0000 C   0  0
    4.1670   -8.1435    0.0000 C   0  0
    4.8653   -7.7402    0.0000 C   0  0
    5.5608   -8.9550    0.0000 C   0  0
    5.5338   -9.8036    0.0000 C   0  0
    1.3774   -8.9455    0.0000 O   0  0
   -1.4125   -9.3917    0.0000 C   0  0
   -1.4125  -10.1958    0.0000 C   0  0
   -0.7130  -10.6000    0.0000 C   0  0
   -0.0176  -10.1958    0.0000 C   0  0
   -0.0176   -9.3917    0.0000 C   0  0
   -0.7130   -8.9917    0.0000 C   0  0
    1.0721  -10.7411    0.0000 C   0  0
    0.6763   -8.9922    0.0000 O   0  0
   -0.7119   -8.1833    0.0000 C   0  0
   -2.1101   -8.9913    0.0000 O   0  0
   -2.1101  -10.6004    0.0000 C   0  0
   -0.7119  -11.4042    0.0000 O   0  0
   -1.4092  -11.8092    0.0000 C   0  0
   -1.4092   -7.7824    0.0000 O   0  0
   -0.0178   -7.7842    0.0000 C   0  0
  5  6  2  0
  9 17  1  0
  6  7  1  0
  9 18  1  0
  7  8  2  0
  1 19  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  1  2  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
  4 12  1  0
 23 26  1  0
 26  2  1  0
  2  3  2  0
 24 27  1  0
 12 13  2  0
 25 28  1  0
  3  6  1  0
 20 29  1  0
 12 14  1  0
 21 30  1  0
  5  4  1  0
 22 31  1  0
 14 15  1  0
 31 32  1  0
  4  1  2  0
 28 33  2  0
 15 16  1  0
 28 34  1  0
M  END
> <Source_Id>
C08997

> <Synonyms>
Butyrylmallotochromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butyrylmallotochromene

> <Canonical_Smiles>
CCCC(=O)c1c(O)c(Cc2c(O)c(C(=O)C)c(O)c(C)c2OC)c(O)c3C=CC(C)(C)Oc13

> <MMDid>
6000

> <Molecular_Formula>
C26H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.19407

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -0.2034   -0.6621    0.0000 C   0  0
   -0.2172    0.1552    0.0000 C   0  0
    0.5103   -1.0552    0.0000 C   0  0
   -0.9000   -1.0862    0.0000 C   0  0
    0.4828    0.5793    0.0000 O   0  0
   -0.9379    0.5517    0.0000 C   0  0
    1.2103   -0.6379    0.0000 C   0  0
   -1.6172   -0.7000    0.0000 C   0  0
   -0.8793   -1.9069    0.0000 O   0  0
    1.1966    0.1793    0.0000 C   0  0  3  0  0  0
   -1.6379    0.1241    0.0000 C   0  0
    1.9000    0.6034    0.0000 C   0  0
    1.1966    1.1379    0.0000 C   0  0
   -2.3586    0.5172    0.0000 C   0  0
    2.6207    0.2034    0.0000 C   0  0
   -3.0621    0.0897    0.0000 C   0  0
    3.3241    0.6310    0.0000 C   0  0
   -3.7828    0.4828    0.0000 C   0  0
    4.0414    0.2276    0.0000 C   0  0
   -4.4828    0.0552    0.0000 C   0  0
    4.7448    0.6552    0.0000 C   0  0
    4.0552   -0.5931    0.0000 C   0  0
   -5.2035    0.4483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 10 13  1  4
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C08998
CPD-7174

> <Synonyms>
Cannabichromene
cannabichromene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cannabichromene

> <Canonical_Smiles>
CCCCCc1cc(O)c2C=CC(C)(CCC=C(C)C)Oc2c1

> <MMDid>
6001

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.9379    0.5621    0.0000 C   0  0
   -0.9276   -0.2621    0.0000 C   0  0
   -0.2276    0.9862    0.0000 O   0  0
   -1.6655    0.9690    0.0000 C   0  0
   -1.6379   -0.6897    0.0000 C   0  0
   -0.2069   -0.6621    0.0000 C   0  0
    0.4931    0.5828    0.0000 C   0  0
   -2.3759    0.5414    0.0000 C   0  0
   -2.3621   -0.2897    0.0000 C   0  0
   -1.6207   -1.5138    0.0000 O   0  0
    0.5034   -0.2414    0.0000 C   0  0
   -0.1931   -1.4931    0.0000 O   0  0
    1.2000    1.0035    0.0000 O   0  0
   -3.0966    0.9414    0.0000 O   0  0
   -3.0690   -0.7172    0.0000 O   0  0
    1.9207    0.6000    0.0000 C   0  0
   -3.7897   -0.3172    0.0000 C   0  0
    1.9310   -0.2207    0.0000 C   0  0
    2.6276    1.0276    0.0000 C   0  0
    2.6483   -0.6241    0.0000 C   0  0
    3.3483    0.6241    0.0000 C   0  0
    3.3586   -0.2034    0.0000 C   0  0
    4.0793   -0.6069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
  7 11  2  0
  8  9  1  0
 21 22  1  0
M  END
> <Source_Id>
C08999

> <Synonyms>
Capillarisin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Capillarisin

> <Canonical_Smiles>
COc1c(O)cc2OC(=CC(=O)c2c1O)Oc3ccc(O)cc3

> <MMDid>
6002

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    5.7793  -11.9949    0.0000 C   0  0
    5.0621  -12.4087    0.0000 C   0  0
    5.7828  -11.1708    0.0000 C   0  0
    6.4931  -12.4087    0.0000 C   0  0
    4.3448  -11.9984    0.0000 C   0  0
    5.0655  -13.2398    0.0000 O   0  0
    5.0621  -10.7501    0.0000 C   0  0
    6.5000  -10.7570    0.0000 O   0  0
    7.2103  -12.0018    0.0000 C   0  0
    6.4897  -13.2398    0.0000 O   0  0
    4.3483  -11.1639    0.0000 C   0  0
    3.5517  -12.2536    0.0000 C   0  0
    4.3483  -13.6570    0.0000 C   0  0
    7.2138  -11.1742    0.0000 C   0  0
    3.5517  -10.9018    0.0000 O   0  0
    3.0621  -11.5777    0.0000 C   0  0  2  0  0  0
    7.9310  -10.7639    0.0000 C   0  0
    2.2345  -11.5742    0.0000 C   0  0
    8.6483  -11.1811    0.0000 O   0  0
    1.8172  -10.8570    0.0000 C   0  0
    1.8172  -12.2915    0.0000 C   0  0
    1.4966  -11.5880    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 16 18  1  1
 17 19  1  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
  7 11  2  0
  9 14  2  0
 15 16  1  0
M  END
> <Source_Id>
C09000

> <Synonyms>
Cimifugin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cimifugin

> <Canonical_Smiles>
COc1c2C[C@H](Oc2cc3OC(=CC(=O)c13)CO)C(C)(C)O

> <MMDid>
6003

> <Molecular_Formula>
C16H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.11034

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.1586   -0.2241    0.0000 C   0  0
    0.1862    0.6000    0.0000 C   0  0
   -0.5690   -0.6172    0.0000 C   0  0
    0.8586   -0.6621    0.0000 C   0  0
   -0.5207    1.0379    0.0000 C   0  0
    0.9172    0.9897    0.0000 O   0  0
   -1.2759   -0.1862    0.0000 C   0  0
   -0.5931   -1.4414    0.0000 O   0  0
    1.5897   -0.2759    0.0000 C   0  0
    0.8310   -1.4897    0.0000 O   0  0
   -1.2517    0.6448    0.0000 C   0  0
    1.6172    0.5517    0.0000 C   0  0
   -1.9517    1.0759    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
 11 13  1  0
  7 11  1  0
  9 12  2  0
M  END
> <Source_Id>
C09001

> <Synonyms>
5,7-Dihydroxychromone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,7-Dihydroxychromone

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C=COc2c1

> <MMDid>
6004

> <Molecular_Formula>
C9H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.02661

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.6552   -0.0793    0.0000 C   0  0
   -0.0552    0.3517    0.0000 C   0  0
    0.6345   -0.9034    0.0000 C   0  0
    1.3828    0.3138    0.0000 O   0  0
   -0.7828   -0.0483    0.0000 C   0  0
   -0.0345    1.1828    0.0000 C   0  0
   -0.0931   -1.3035    0.0000 C   0  0
    1.3414   -1.3379    0.0000 C   0  0
    2.0897   -0.1138    0.0000 C   0  0
   -0.8000   -0.8759    0.0000 C   0  0
   -1.4897    0.3793    0.0000 O   0  0
    0.6931    1.5828    0.0000 C   0  0
   -0.1103   -2.1345    0.0000 O   0  0
    2.0655   -0.9414    0.0000 C   0  0
    1.3172   -2.1655    0.0000 O   0  0
    2.8138    0.2793    0.0000 C   0  0
   -1.5241   -1.2759    0.0000 C   0  0
   -2.2172   -0.0172    0.0000 C   0  0
    0.7103    2.4103    0.0000 C   0  0
   -2.2345   -0.8448    0.0000 C   0  0
   -2.9207    0.4138    0.0000 C   0  0
   -2.8828   -0.5207    0.0000 C   0  0
    1.4379    2.8069    0.0000 C   0  0
    0.0000    2.8379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  2  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
  7 10  2  0
  9 14  2  0
 18 20  1  0
M  END
> <Source_Id>
C09002

> <Synonyms>
8-(3,3-Dimethylallyl)spatheliachromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-(3,3-Dimethylallyl)spatheliachromene

> <Canonical_Smiles>
CC(=CCc1c2OC(C)(C)C=Cc2c(O)c3C(=O)C=C(C)Oc13)C

> <MMDid>
6005

> <Molecular_Formula>
C20H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.15181

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    3.3417   -8.2167    0.0000 C   0  0
    3.3417   -9.0458    0.0000 C   0  0
    4.0620   -9.4625    0.0000 C   0  0
    4.0620   -7.8042    0.0000 C   0  0
    4.7740   -8.2167    0.0000 C   0  0
    4.7705   -9.0458    0.0000 C   0  0
    5.4874   -9.4655    0.0000 C   0  0
    6.2078   -9.0519    0.0000 C   0  0
    6.2113   -8.2228    0.0000 C   0  0
    5.4944   -7.8072    0.0000 O   0  0
    2.6232   -9.4629    0.0000 C   0  0
    2.6237  -10.2920    0.0000 O   0  0
    1.9044   -9.0466    0.0000 O   0  0
    4.0631   -6.9750    0.0000 C   0  0
    4.7781   -6.5592    0.0000 C   0  0
    4.7791   -5.7301    0.0000 C   0  0
    5.4983   -5.3185    0.0000 C   0  0
    4.0651   -5.3167    0.0000 C   0  0
    6.9317   -7.8133    0.0000 C   0  0
    6.9088   -8.6411    0.0000 C   0  0
  9 10  1  0
 10  5  1  0
  2 11  1  0
  1  2  1  0
 11 12  2  0
  2  3  2  0
 11 13  1  0
  3  6  1  0
  4 14  1  0
  5  4  1  0
 14 15  1  0
  4  1  2  0
 15 16  2  0
  5  6  2  0
 16 17  1  0
  6  7  1  0
 16 18  1  0
  7  8  2  0
  9 19  1  0
  8  9  1  0
  9 20  1  0
M  END
> <Source_Id>
C09003

> <Synonyms>
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid

> <Canonical_Smiles>
CC(=CCc1cc(cc2C=CC(C)(C)Oc12)C(=O)O)C

> <MMDid>
6006

> <Molecular_Formula>
C17H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.141245

$$$$

  SciTegic01210910582D

 36 38  0  0  0  0            999 V2000
    2.9208   -8.8375    0.0000 C   0  0
    2.9333   -9.6209    0.0000 C   0  0
    3.6203  -10.0459    0.0000 C   0  0
    3.6203   -8.4375    0.0000 C   0  0
    4.3115   -8.8375    0.0000 C   0  0
    4.3080   -9.6459    0.0000 C   0  0
    5.0040  -10.0489    0.0000 C   0  0
    5.7036   -9.6520    0.0000 C   0  0
    5.7071   -8.8436    0.0000 C   0  0
    5.0111   -8.4406    0.0000 O   0  0
    3.6223  -10.8500    0.0000 O   0  0
    3.6214   -7.6334    0.0000 C   0  0
    2.9241   -7.2283    0.0000 O   0  0
    4.3155   -7.2301    0.0000 C   0  0
    5.0128   -7.6352    0.0000 C   0  0
    5.7111   -7.2319    0.0000 C   0  0
    2.2232   -8.4372    0.0000 O   0  0
   -0.5667   -8.8834    0.0000 C   0  0
   -0.5667   -9.6875    0.0000 C   0  0
    0.1328  -10.0917    0.0000 C   0  0
    0.8282   -9.6875    0.0000 C   0  0
    0.8282   -8.8834    0.0000 C   0  0
    0.1328   -8.4834    0.0000 C   0  0
    1.9179  -10.2328    0.0000 C   0  0
    1.5221   -8.4839    0.0000 O   0  0
   -1.2643   -8.4830    0.0000 O   0  0
   -1.2643  -10.0921    0.0000 C   0  0
    6.4228   -8.4331    0.0000 C   0  0
    6.3930   -9.2170    0.0000 C   0  0
   -0.3661   -7.7584    0.0000 C   0  0
    0.5537   -7.8430    0.0000 C   0  0
    0.1339  -10.9167    0.0000 O   0  0
   -1.9796   -9.6810    0.0000 O   0  0
   -1.2626  -10.9171    0.0000 C   0  0
   -1.9763  -11.3310    0.0000 C   0  0
   -2.6916  -10.9199    0.0000 C   0  0
  1  2  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
  4 12  1  0
 21 24  1  0
 24  2  1  0
  2  3  2  0
 22 25  1  0
 12 13  2  0
  3  6  1  0
 18 26  1  0
 12 14  1  0
 19 27  1  0
  5  4  1  0
 14 15  1  0
  4  1  2  0
 15 16  1  0
  9 28  1  0
  5  6  2  0
  9 29  1  0
  6  7  1  0
 23 30  1  0
  7  8  2  0
 23 31  1  0
  1 17  1  0
 20 32  2  0
  8  9  1  0
 27 33  2  0
  9 10  1  0
 27 34  1  0
 10  5  1  0
 34 35  1  0
  3 11  1  0
 35 36  1  0
M  END
> <Source_Id>
C09004

> <Synonyms>
Drummondin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Drummondin A

> <Canonical_Smiles>
CCCC(=O)C1=C(O)C(C)(C)C(=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)C1=O)O

> <MMDid>
6007

> <Molecular_Formula>
C28H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.22537

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.4655   -0.3793    0.0000 C   0  0
    0.4966    0.4448    0.0000 C   0  0
   -0.2586   -0.7828    0.0000 C   0  0
    1.1690   -0.8172    0.0000 C   0  0
   -0.2138    0.8828    0.0000 C   0  0
    1.2241    0.8345    0.0000 O   0  0
   -0.9690   -0.3483    0.0000 C   0  0
    1.8966   -0.4276    0.0000 C   0  0
   -0.9483    0.4897    0.0000 C   0  0
    1.9241    0.4000    0.0000 C   0  0
   -1.7000   -0.7483    0.0000 C   0  0
   -1.6621    0.9207    0.0000 O   0  0
    2.5276    0.9724    0.0000 C   0  0
    2.5690   -0.0793    0.0000 C   0  0
   -1.7207   -1.5759    0.0000 C   0  0
   -2.4069   -0.3138    0.0000 O   0  0
   -2.3897    0.5276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09005

> <Synonyms>
Encecalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Encecalin

> <Canonical_Smiles>
COc1cc2OC(C)(C)C=Cc2cc1C(=O)C

> <MMDid>
6008

> <Molecular_Formula>
C14H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.109945

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.3207   -0.3138    0.0000 C   0  0
    0.3000    0.5069    0.0000 C   0  0
   -0.3793   -0.7517    0.0000 C   0  0
    1.0414   -0.7034    0.0000 C   0  0
   -0.4276    0.8966    0.0000 C   0  0
    0.9966    0.9345    0.0000 O   0  0
   -1.1035   -0.3621    0.0000 C   0  0
    1.7379   -0.2759    0.0000 C   0  0
   -1.1310    0.4621    0.0000 C   0  0
    1.7172    0.5414    0.0000 C   0  0
   -1.8035   -0.8000    0.0000 C   0  0
   -1.8586    0.8517    0.0000 O   0  0
    2.4207    0.9724    0.0000 C   0  0
    2.4793    0.0690    0.0000 C   0  0
   -1.7793   -1.6241    0.0000 C   0  0
   -2.5310   -0.4103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09006

> <Synonyms>
Eupatoriochromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatoriochromene

> <Canonical_Smiles>
CC(=O)c1cc2C=CC(C)(C)Oc2cc1O

> <MMDid>
6009

> <Molecular_Formula>
C13H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.094295

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -1.6621    0.0517    0.0000 C   0  0
   -1.6655   -0.7793    0.0000 C   0  0
   -0.9414    0.4655    0.0000 O   0  0
   -2.3793    0.4690    0.0000 C   0  0
   -0.9483   -1.1931    0.0000 C   0  0
   -2.3793   -1.1897    0.0000 C   0  0
   -0.2241    0.0448    0.0000 C   0  0
   -3.1000    0.0517    0.0000 C   0  0
   -0.2276   -0.7862    0.0000 C   0  0
   -0.9517   -2.0241    0.0000 O   0  0
   -3.1000   -0.7793    0.0000 C   0  0
    0.4931    0.4586    0.0000 C   0  0
    1.2069    0.0379    0.0000 C   0  0
    1.9276    0.4517    0.0000 C   0  0
    2.6414    0.0310    0.0000 C   0  0
    1.9276    1.2793    0.0000 C   0  0
    3.3621    0.4448    0.0000 C   0  0
    2.6483    1.6897    0.0000 C   0  0
    3.3655    1.2759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7  9  2  0
  8 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C09007

> <Synonyms>
Flindersiachromone
 2-(2-Phenylethyl)chromone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flindersiachromone

> <Canonical_Smiles>
O=C1C=C(CCc2ccccc2)Oc3ccccc13

> <MMDid>
6010

> <Molecular_Formula>
C17H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.09938

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
    0.1828    0.2724    0.0000 C   0  0
    0.1828   -0.5517    0.0000 C   0  0
    0.9000    0.6862    0.0000 C   0  0
   -0.5379    0.6862    0.0000 O   0  0
   -0.5310   -0.9724    0.0000 C   0  0
    0.9000   -0.9655    0.0000 C   0  0
    1.6069    0.2724    0.0000 C   0  0
    0.9000    1.5103    0.0000 C   0  0
   -1.2552    0.2690    0.0000 C   0  0
   -1.2517   -0.5621    0.0000 C   0  0
   -0.5276   -1.8069    0.0000 O   0  0
    1.6103   -0.5517    0.0000 O   0  0
    0.9034   -1.7897    0.0000 O   0  0
    2.3207    0.6862    0.0000 C   0  0
    1.6103    1.9207    0.0000 C   0  0
   -1.9759    0.6828    0.0000 C   0  0
   -1.9690   -0.9828    0.0000 C   0  0
    2.3241    1.5069    0.0000 C   0  0
   -2.6966    0.2621    0.0000 C   0  0
   -2.6931   -0.5724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 14 18  2  0
 16 19  2  0
 17 20  2  0
  7 12  1  0
  9 10  2  0
 15 18  1  0
 19 20  1  0
M  END
> <Source_Id>
C09008

> <Synonyms>
Frutinone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Frutinone A

> <Canonical_Smiles>
O=C1Oc2ccccc2C3=C1C(=O)c4ccccc4O3

> <MMDid>
6011

> <Molecular_Formula>
C16H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.04226

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    4.0792   -3.2291    0.0000 C   0  0
    4.0917   -4.0125    0.0000 C   0  0
    4.7787   -4.4375    0.0000 C   0  0
    4.7787   -2.8291    0.0000 C   0  0
    5.4699   -3.2291    0.0000 C   0  0
    5.4664   -4.0375    0.0000 C   0  0
    6.1624   -4.4405    0.0000 C   0  0
    6.8620   -4.0436    0.0000 C   0  0
    6.8655   -3.2352    0.0000 C   0  0
    6.1695   -2.8322    0.0000 O   0  0
    4.7807   -5.2416    0.0000 O   0  0
    4.7798   -2.0250    0.0000 C   0  0
    4.0825   -1.6199    0.0000 O   0  0
    5.4739   -1.6217    0.0000 C   0  0
    6.1712   -2.0268    0.0000 C   0  0
    3.3816   -2.8288    0.0000 O   0  0
    0.5917   -3.2750    0.0000 C   0  0
    0.5917   -4.0791    0.0000 C   0  0
    1.2912   -4.4833    0.0000 C   0  0
    1.9866   -4.0791    0.0000 C   0  0
    1.9866   -3.2750    0.0000 C   0  0
    1.2912   -2.8750    0.0000 C   0  0
    3.0763   -4.6244    0.0000 C   0  0
    2.6805   -2.8755    0.0000 O   0  0
    1.2923   -2.0666    0.0000 C   0  0
   -0.1059   -2.8746    0.0000 O   0  0
   -0.1059   -4.4837    0.0000 C   0  0
    1.2923   -5.2875    0.0000 O   0  0
    0.5950   -5.6925    0.0000 C   0  0
    0.5950   -1.6657    0.0000 O   0  0
    1.9864   -1.6675    0.0000 C   0  0
    7.5811   -2.8247    0.0000 C   0  0
    7.5638   -3.7128    0.0000 C   0  0
    5.4738   -0.7967    0.0000 C   0  0
  7  8  2  0
  1 16  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  1  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  2  0
  4 12  1  0
 20 23  1  0
 23  2  1  0
  2  3  2  0
 21 24  1  0
 12 13  2  0
 22 25  1  0
  3  6  1  0
 17 26  1  0
 12 14  1  0
 18 27  1  0
  5  4  1  0
 19 28  1  0
 14 15  1  0
 28 29  1  0
  4  1  2  0
 25 30  2  0
 25 31  1  0
  9 32  1  0
  5  6  2  0
  9 33  1  0
  6  7  1  0
 14 34  1  0
M  END
> <Source_Id>
C09009

> <Synonyms>
Isobutyrylmallotochromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobutyrylmallotochromene

> <Canonical_Smiles>
COc1c(C)c(O)c(C(=O)C)c(O)c1Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C(C)C)c2O

> <MMDid>
6012

> <Molecular_Formula>
C26H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.19407

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   16.6001  -14.9947    0.0000 C   0  0
   16.5967  -14.1671    0.0000 C   0  0
   15.8829  -15.4154    0.0000 C   0  0
   17.3174  -15.4051    0.0000 C   0  0
   15.8725  -13.7568    0.0000 C   0  0
   17.3105  -13.7533    0.0000 O   0  0
   15.1691  -15.0085    0.0000 C   0  0
   15.8898  -16.2430    0.0000 O   0  0
   18.0311  -14.9878    0.0000 C   0  0
   17.3174  -16.2361    0.0000 O   0  0
   15.1656  -14.1809    0.0000 C   0  0
   15.8691  -12.9292    0.0000 O   0  0
   18.0277  -14.1637    0.0000 C   0  0
   14.3794  -15.2671    0.0000 C   0  0
   15.1794  -16.6671    0.0000 C   0  0
   14.3725  -13.9223    0.0000 O   0  0
   16.5829  -12.5085    0.0000 C   0  0
   18.7449  -13.7464    0.0000 C   0  0
   13.8863  -14.5982    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
  7 11  1  0
  9 13  2  0
 16 19  1  0
M  END
> <Source_Id>
C09010
LMPK13110001

> <Synonyms>
Khellin
LMPK13110001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Khellin

> <Canonical_Smiles>
COc1c2OC(=CC(=O)c2c(OC)c3ccoc13)C

> <MMDid>
6013

> <Molecular_Formula>
C14H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.068475

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    3.5362  -11.1001    0.0000 C   0  0
    3.5293  -11.9284    0.0000 C   0  0
    2.8182  -10.6787    0.0000 C   0  0
    4.2541  -10.6925    0.0000 O   0  0
    2.8079  -12.3353    0.0000 C   0  0
    4.2403  -12.3422    0.0000 C   0  0
    2.1002  -11.0932    0.0000 C   0  0
    4.9686  -11.1105    0.0000 C   0  0
    2.0933  -11.9216    0.0000 C   0  0
    2.8044  -13.1601    0.0000 O   0  0
    4.9617  -11.9388    0.0000 C   0  0
    4.2369  -13.1739    0.0000 O   0  0
    1.3134  -10.8269    0.0000 O   0  0
    5.6832  -10.7063    0.0000 C   0  0
    1.3030  -12.1698    0.0000 C   0  0
    2.0899  -13.5712    0.0000 C   0  0
    0.8203  -11.4967    0.0000 C   0  0
    6.4234  -11.1110    0.0000 O   0  0
    7.1461  -11.5096    0.0000 C   0  0  2  0  0  0
    7.1599  -12.3310    0.0000 O   0  0
    7.8565  -11.0855    0.0000 C   0  0  1  0  0  0
    7.8806  -12.7351    0.0000 C   0  0  1  0  0  0
    8.5744  -11.4855    0.0000 C   0  0  2  0  0  0
    7.8427  -10.2606    0.0000 O   0  0
    8.5882  -12.3138    0.0000 C   0  0  2  0  0  0
    7.8944  -13.5600    0.0000 C   0  0
    9.2855  -11.0613    0.0000 O   0  0
    9.3096  -12.7144    0.0000 O   0  0
    7.1841  -13.9807    0.0000 O   0  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
  7  9  1  0
  8 11  2  0
 15 17  2  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
 23 25  1  0
 19 18  1  1
M  END
> <Source_Id>
C09011

> <Synonyms>
Khellol glucoside
 Khelloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Khellol glucoside

> <Canonical_Smiles>
COc1c2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2cc4occc14

> <MMDid>
6014

> <Molecular_Formula>
C19H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.10565

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.1724    0.6690    0.0000 C   0  0
   -0.1931   -0.1552    0.0000 C   0  0
    0.5517    1.0586    0.0000 O   0  0
   -0.8828    1.0966    0.0000 C   0  0
    0.5103   -0.5862    0.0000 C   0  0
   -0.9172   -0.5621    0.0000 C   0  0
    1.2552    0.6310    0.0000 C   0  0
   -1.6069    0.7000    0.0000 C   0  0
    1.2345   -0.1897    0.0000 C   0  0
    0.4897   -1.4103    0.0000 O   0  0
   -1.6241   -0.1310    0.0000 C   0  0
   -0.9345   -1.3862    0.0000 O   0  0
   -2.3138    1.1241    0.0000 O   0  0
    1.9414   -0.6241    0.0000 C   0  0
    2.6655   -0.2310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
  7  9  2  0
  8 11  1  0
M  END
> <Source_Id>
C09012

> <Synonyms>
Lathodoratin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lathodoratin

> <Canonical_Smiles>
CCC1=COc2cc(O)cc(O)c2C1=O

> <MMDid>
6015

> <Molecular_Formula>
C11H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.05791

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
    4.1208   -5.0250    0.0000 C   0  0
    4.1333   -5.8084    0.0000 C   0  0
    4.8162   -6.2292    0.0000 C   0  0
    4.8162   -4.6291    0.0000 C   0  0
    5.5032   -5.0250    0.0000 C   0  0
    5.4997   -5.8334    0.0000 C   0  0
    6.1915   -6.2322    0.0000 C   0  0
    6.8870   -5.8395    0.0000 C   0  0
    6.8905   -5.0311    0.0000 C   0  0
    6.1986   -4.6322    0.0000 O   0  0
    4.8182   -7.0291    0.0000 O   0  0
    4.8173   -3.8292    0.0000 C   0  0
    4.1241   -3.4241    0.0000 O   0  0
    5.5072   -3.4259    0.0000 C   0  0
    3.4232   -4.6288    0.0000 O   0  0
    0.6500   -5.0709    0.0000 C   0  0
    0.6500   -5.8708    0.0000 C   0  0
    1.3453   -6.2750    0.0000 C   0  0
    2.0366   -5.8708    0.0000 C   0  0
    2.0366   -5.0709    0.0000 C   0  0
    1.3453   -4.6750    0.0000 C   0  0
    3.1221   -6.4161    0.0000 C   0  0
    2.7263   -4.6755    0.0000 O   0  0
    1.3464   -3.8708    0.0000 C   0  0
   -0.0434   -4.6746    0.0000 O   0  0
   -0.0434   -6.2754    0.0000 C   0  0
    1.3464   -7.0750    0.0000 O   0  0
    0.6533   -7.4800    0.0000 C   0  0
    0.6533   -3.4699    0.0000 O   0  0
    2.0364   -3.4717    0.0000 C   0  0
    7.6019   -4.6247    0.0000 C   0  0
    7.5846   -5.5503    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  1 15  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  1  2  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
  4 12  1  0
 19 22  1  0
 22  2  1  0
  2  3  2  0
 20 23  1  0
 12 13  2  0
 21 24  1  0
  3  6  1  0
 16 25  1  0
 12 14  1  0
 17 26  1  0
  5  4  1  0
 18 27  1  0
 27 28  1  0
  4  1  2  0
 24 29  2  0
 24 30  1  0
  9 31  1  0
  5  6  2  0
  9 32  1  0
M  END
> <Source_Id>
C09013

> <Synonyms>
Mallotochromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mallotochromene

> <Canonical_Smiles>
COc1c(C)c(O)c(C(=O)C)c(O)c1Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C)c2O

> <MMDid>
6016

> <Molecular_Formula>
C24H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.16277

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.5793    0.1552    0.0000 C   0  0
   -0.1276    0.5897    0.0000 C   0  0
    0.5517   -0.6655    0.0000 C   0  0
    1.3035    0.5414    0.0000 O   0  0
   -0.8552    0.2000    0.0000 C   0  0
   -0.1034    1.4138    0.0000 C   0  0
   -0.1724   -1.0586    0.0000 C   0  0
    1.2483   -1.1000    0.0000 C   0  0
    2.0000    0.1069    0.0000 C   0  0
   -0.8793   -0.6276    0.0000 C   0  0
   -1.5552    0.6310    0.0000 O   0  0
   -0.8069    1.8483    0.0000 C   0  0
   -0.1966   -1.8793    0.0000 O   0  0
    1.9724   -0.7138    0.0000 C   0  0
    1.2172   -1.9241    0.0000 O   0  0
    2.7241    0.4897    0.0000 C   0  0
   -1.5310    1.4552    0.0000 C   0  0
   -0.9207   -2.2655    0.0000 C   0  0
   -2.2276    1.8828    0.0000 C   0  0
   -2.2241    0.9207    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 17 19  1  0
 17 20  1  0
  7 10  2  0
  9 14  2  0
 12 17  1  0
M  END
> <Source_Id>
C09014

> <Synonyms>
5-O-Methylalloptaeroxylin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-Methylalloptaeroxylin

> <Canonical_Smiles>
COc1cc2OC(C)(C)C=Cc2c3OC(=CC(=O)c13)C

> <MMDid>
6017

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.3621    0.1621    0.0000 C   0  0
   -0.3483    0.5828    0.0000 C   0  0
    0.3483   -0.6621    0.0000 C   0  0
    1.0793    0.5586    0.0000 O   0  0
   -1.0690    0.1793    0.0000 C   0  0
   -0.3379    1.4103    0.0000 O   0  0
   -0.3690   -1.0655    0.0000 C   0  0
    1.0517   -1.0828    0.0000 C   0  0
    1.7828    0.1379    0.0000 C   0  0
   -1.0759   -0.6483    0.0000 C   0  0
   -1.7793    0.6000    0.0000 O   0  0
    0.3828    1.8138    0.0000 C   0  0
    1.7690   -0.6828    0.0000 C   0  0
    2.5000    0.5414    0.0000 C   0  0
    2.5035   -0.3655    0.0000 C   0  0
   -1.7966   -1.0517    0.0000 O   0  0
   -2.4966    0.1966    0.0000 C   0  0
   -2.5069   -0.6310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 16 18  1  0
  7 10  2  0
  9 13  1  0
M  END
> <Source_Id>
C09015

> <Synonyms>
Methylripariochromene A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylripariochromene A

> <Canonical_Smiles>
COc1cc2C=CC(C)(C)Oc2c(OC)c1OC

> <MMDid>
6018

> <Molecular_Formula>
C14H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.12051

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    6.1594  -11.9855    0.0000 C   0  0
    5.4525  -12.4096    0.0000 C   0  0
    6.1559  -11.1648    0.0000 C   0  0
    6.8732  -12.3924    0.0000 C   0  0
    4.7352  -12.0061    0.0000 C   0  0
    5.4628  -13.2337    0.0000 O   0  0
    5.4352  -10.7613    0.0000 C   0  0
    6.8628  -10.7510    0.0000 O   0  0
    7.5801  -11.9786    0.0000 C   0  0
    6.8766  -13.2199    0.0000 O   0  0
    4.7283  -11.1751    0.0000 C   0  0
    3.9490  -12.2682    0.0000 C   0  0
    4.7559  -13.6544    0.0000 C   0  0
    7.5766  -11.1579    0.0000 C   0  0
    3.9387  -10.9268    0.0000 O   0  0
    3.4559  -11.6027    0.0000 C   0  0  2  0  0  0
    8.2904  -10.7406    0.0000 C   0  0
    2.6283  -11.6096    0.0000 C   0  0
    2.2214  -12.3268    0.0000 C   0  0
    2.1904  -10.7544    0.0000 C   0  0
    1.8594  -11.5889    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 16 18  1  1
 18 19  1  0
 18 20  1  0
 18 21  1  0
  7 11  2  0
  9 14  2  0
 15 16  1  0
M  END
> <Source_Id>
C09016
LMPK13110002

> <Synonyms>
5-O-Methylvisamminol
LMPK13110002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-O-Methylvisamminol

> <Canonical_Smiles>
COc1c2C[C@H](Oc2cc3OC(=CC(=O)c13)C)C(C)(C)O

> <MMDid>
6019

> <Molecular_Formula>
C16H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.115425

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.0517    0.2690    0.0000 C   0  0
    0.0655   -0.5621    0.0000 C   0  0
   -0.6759    0.6759    0.0000 C   0  0
    0.7655    0.7000    0.0000 O   0  0
    0.7931   -0.9586    0.0000 C   0  0
   -0.6379   -0.9897    0.0000 C   0  0
   -1.3897    0.2379    0.0000 C   0  0
    1.4897    0.3034    0.0000 C   0  0
    1.5035   -0.5276    0.0000 C   0  0
   -1.3690   -0.5966    0.0000 C   0  0
   -2.1207    0.6414    0.0000 O   0  0
    2.2000    0.7276    0.0000 C   0  0
    2.1483   -0.1207    0.0000 C   0  0
   -2.8310    0.2069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
 11 14  1  0
  7 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C09017

> <Synonyms>
Precocene 1
 Precocene I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precocene 1

> <Canonical_Smiles>
COc1ccc2C=CC(C)(C)Oc2c1

> <MMDid>
6020

> <Molecular_Formula>
C12H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.09938

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.3690   -0.4517    0.0000 C   0  0
    0.3621    0.3724    0.0000 C   0  0
   -0.3414   -0.8759    0.0000 C   0  0
    1.0862   -0.8621    0.0000 C   0  0
   -0.3621    0.7793    0.0000 C   0  0
    1.0759    0.7897    0.0000 O   0  0
   -1.0655   -0.4690    0.0000 C   0  0
    1.7931   -0.4448    0.0000 C   0  0
   -1.0759    0.3586    0.0000 C   0  0
    1.7897    0.3828    0.0000 C   0  0
   -1.7793   -0.8966    0.0000 O   0  0
   -1.7966    0.7655    0.0000 O   0  0
    2.5035    0.8000    0.0000 C   0  0
    2.4414   -0.0966    0.0000 C   0  0
   -2.5000   -0.4931    0.0000 C   0  0
   -2.5069    0.3414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09018

> <Synonyms>
Precocene 2
 Precocene II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precocene 2

> <Canonical_Smiles>
COc1cc2OC(C)(C)C=Cc2cc1OC

> <MMDid>
6021

> <Molecular_Formula>
C13H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.109945

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
    3.9685  -12.4640    0.0000 C   0  0
    3.9799  -11.6848    0.0000 C   0  0
    2.6666  -11.7260    0.0000 C   0  0
    2.6886  -12.4632    0.0000 C   0  0
    3.3363  -12.8148    0.0000 C   0  0
    3.2964  -11.3404    0.0000 C   0  0
    6.0296  -10.5252    0.0000 N   0  0
    6.0208  -11.3016    0.0000 C   0  0  1  0  0  0
    6.0074  -12.8735    0.0000 C   0  0
    6.6868  -12.4852    0.0000 C   0  0
    6.6948  -11.7068    0.0000 C   0  0  1  0  0  0
    7.3793  -11.3236    0.0000 C   0  0
    7.3887  -10.5406    0.0000 C   0  0
    6.7138  -10.1367    0.0000 C   0  0
    5.2797  -10.3026    0.0000 C   0  0
    4.8743  -10.9652    0.0000 C   0  0
    5.9974  -12.0803    0.0000 O   0  0
    5.3363  -12.4756    0.0000 C   0  0  2  0  0  0
    5.3455  -11.6849    0.0000 C   0  0  2  0  0  0
    4.6520  -12.8715    0.0000 N   0  0
    4.6500  -13.6416    0.0000 C   0  0
    5.3208  -14.0291    0.0000 C   0  0
    3.9750  -14.0291    0.0000 O   0  0
    7.4583  -12.7166    0.0000 C   0  0
    6.7833  -13.1000    0.0000 C   0  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
  1  2  2  0
  7 15  1  0
 19  8  1  0
 15 16  1  0
 19 16  1  6
  8  7  1  0
  8 17  1  1
 18 19  1  0
  3  4  1  0
  4  5  2  0
 18  9  1  1
  1 20  1  0
 20 18  1  0
 19  2  1  0
  9 10  1  0
 10 11  1  0
 20 21  1  0
  5  1  1  0
 21 22  1  0
  2  6  1  0
 21 23  2  0
  6  3  2  0
 25 24  1  0
 11 24  1  1
 17 25  1  0
M  END
> <Source_Id>
C09019

> <Synonyms>
1-Acetylaspidoalbidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Acetylaspidoalbidine

> <Canonical_Smiles>
CC(=O)N1[C@@H]2CC[C@@]34CCCN5CC[C@]2(c6ccccc16)[C@@]35OCC4

> <MMDid>
6022

> <Molecular_Formula>
C21H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.199428

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    4.6697  -11.9725    0.0000 C   0  0
    4.2008  -12.6656    0.0000 N   0  0
    4.1525  -11.3139    0.0000 C   0  0
    5.3697  -11.9242    0.0000 C   0  0
    3.3594  -12.4001    0.0000 C   0  0
    4.4594  -13.4725    0.0000 C   0  0  1  0  0  0
    3.3628  -11.6001    0.0000 C   0  0
    4.5111  -10.5691    0.0000 C   0  0
    6.0870  -12.5139    0.0000 C   0  0
    5.7456  -11.2139    0.0000 N   0  0
    2.6663  -12.7967    0.0000 C   0  0
    5.2387  -13.7794    0.0000 C   0  0  2  0  0  0
    3.7421  -13.9174    0.0000 C   0  0
    2.6732  -11.1932    0.0000 C   0  0
    5.3180  -10.5380    0.0000 C   0  0
    5.9663  -13.3484    0.0000 C   0  0  1  0  0  0
    1.9732  -12.3932    0.0000 C   0  0
    5.2490  -14.6208    0.0000 C   0  0  2  0  0  0
    1.9766  -11.5932    0.0000 C   0  0
    5.6835   -9.8415    0.0000 C   0  0
    6.7042  -13.7622    0.0000 C   0  0
    5.9870  -15.0380    0.0000 O   0  0
    4.5318  -15.0691    0.0000 O   0  0
    1.2835  -11.1932    0.0000 O   0  0
    6.4697   -9.8036    0.0000 O   0  0
    5.2559   -9.1725    0.0000 O   0  0
    6.7145  -14.6070    0.0000 C   0  0
    7.4077  -13.3105    0.0000 C   0  0
    8.1525  -13.7001    0.0000 O   0  0
    7.3663  -12.4691    0.0000 O   0  0
    8.8594  -13.2518    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
 12  6  1  6
  6 13  1  1
  7 14  1  0
  8 15  2  0
 16  9  1  6
 11 17  2  0
 12 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
  5  7  2  0
 10 15  1  0
 12 16  1  0
 17 19  1  0
 22 27  1  0
M  END
> <Source_Id>
C09020

> <Synonyms>
Adifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adifoline

> <Canonical_Smiles>
COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H](C)n3c4ccc(O)cc4c5cc(nc(C[C@H]12)c35)C(=O)O

> <MMDid>
6023

> <Molecular_Formula>
C22H20N2O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.127053

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    4.3100  -12.6400    0.0000 C   0  0
    3.5411  -12.9055    0.0000 C   0  0
    4.8031  -13.2917    0.0000 C   0  0
    4.4273  -11.8262    0.0000 C   0  0
    3.5583  -13.7262    0.0000 C   0  0
    2.8238  -12.5158    0.0000 C   0  0
    4.3342  -13.9607    0.0000 N   0  0
    5.6169  -13.4158    0.0000 C   0  0
    5.0859  -11.3365    0.0000 C   0  0  2  0  0  0
    2.8617  -14.1538    0.0000 C   0  0
    2.1204  -12.9400    0.0000 C   0  0
    6.2721  -12.9227    0.0000 C   0  0
    5.4928  -14.2296    0.0000 O   0  0
    5.8962  -11.4538    0.0000 C   0  0
    5.4031  -10.5814    0.0000 N   0  0
    2.1411  -13.7607    0.0000 C   0  0
    6.3893  -12.1089    0.0000 C   0  0  1  0  0  0
    5.2376  -11.9400    0.0000 C   0  0
    6.2135  -10.4848    0.0000 C   0  0
    4.9066   -9.9262    0.0000 C   0  0
    6.7066  -11.3538    0.0000 C   0  0
    5.3307  -12.7538    0.0000 O   0  0
    7.5169  -11.2572    0.0000 C   0  0
    8.0066  -11.9124    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  2  0
  9 14  1  1
  9 15  1  0
 10 16  2  0
 12 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  2  0
 23 24  1  0
  5  7  1  0
 11 16  1  0
 17 14  1  1
 19 21  1  0
M  END
> <Source_Id>
C09021

> <Synonyms>
Affinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Affinine

> <Canonical_Smiles>
C\C=C/1\CN(C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1C2CO

> <MMDid>
6024

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    4.0349  -12.2948    0.0000 C   0  0
    4.4656  -12.9013    0.0000 C   0  0
    3.3195  -12.5139    0.0000 C   0  0
    4.3471  -11.6125    0.0000 C   0  0
    5.1514  -12.7455    0.0000 C   0  0  1  0  0  0
    4.0246  -13.5050    0.0000 N   0  0
    3.3203  -13.2630    0.0000 C   0  0
    2.6717  -12.1376    0.0000 C   0  0
    6.1728  -10.5078    0.0000 C   0  0
    5.0893  -11.5415    0.0000 C   0  0  1  0  0  0
    5.5242  -12.1522    0.0000 N   0  0
    5.7414  -13.0735    0.0000 C   0  0
    4.2589  -14.2121    0.0000 C   0  0
    2.6717  -13.6435    0.0000 C   0  0
    2.0253  -12.5139    0.0000 C   0  0
    6.1694  -12.4802    0.0000 C   0  0  2  0  0  0
    6.5595  -11.9888    0.0000 C   0  0
    2.0253  -13.2630    0.0000 C   0  0
    7.1445  -12.3651    0.0000 C   0  0
    7.8772  -12.5269    0.0000 C   0  0
    8.0970  -13.2541    0.0000 C   0  0
    6.8417  -10.1125    0.0000 C   0  0
    7.5125  -10.5041    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  2  0
 16  9  1  1
 11 17  1  0
 14 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 16  1  0
 15 18  1  0
 17 19  1  0
  9 22  1  0
  1  2  2  0
 22 23  1  0
M  END
> <Source_Id>
C09022

> <Synonyms>
Affinisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Affinisine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3Cc4c([C@@H]2C[C@H]1C3CO)n(C)c5ccccc45

> <MMDid>
6025

> <Molecular_Formula>
C20H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.188863

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
    4.3674  -13.0708    0.0000 C   0  0
    4.3708  -12.2690    0.0000 C   0  0
    5.0609  -13.4773    0.0000 C   0  0
    3.6738  -13.4738    0.0000 C   0  0
    5.0678  -11.8728    0.0000 C   0  0  2  0  0  0
    3.6773  -11.8694    0.0000 C   0  0
    5.7579  -13.0819    0.0000 C   0  0
    5.0609  -14.2868    0.0000 C   0  0
    3.6704  -14.2764    0.0000 N   0  0
    2.9872  -13.0708    0.0000 C   0  0
    5.7579  -12.2793    0.0000 C   0  0  1  0  0  0
    5.0747  -11.0779    0.0000 C   0  0
    2.9872  -12.2690    0.0000 C   0  0
    6.4591  -11.8908    0.0000 N   0  0
    5.7759  -10.6783    0.0000 C   0  0
    6.4660  -11.0882    0.0000 C   0  0
    7.1422  -12.2828    0.0000 C   0  0
    5.7724   -9.8764    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 11  7  1  6
  8  9  1  0
 10 13  2  0
 15 16  1  0
M  END
> <Source_Id>
C09023

> <Synonyms>
Agroclavine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agroclavine

> <Canonical_Smiles>
CN1CC(=C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C

> <MMDid>
6026

> <Molecular_Formula>
C16H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.146998

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    1.8424  -10.8102    0.0000 C   0  0
    1.8380  -11.6309    0.0000 C   0  0
    2.5478  -12.0473    0.0000 C   0  0
    2.5566  -10.4014    0.0000 C   0  0
    3.2705  -10.8178    0.0000 C   0  0
    3.2661  -11.6386    0.0000 C   0  0
    5.2067   -9.7236    0.0000 C   0  0
    4.3882   -9.8035    0.0000 C   0  0
    5.6911  -10.3872    0.0000 N   0  0
    5.3495  -11.1375    0.0000 C   0  0  1  0  0  0
    5.8287  -11.8066    0.0000 C   0  0
    6.5120  -10.3060    0.0000 C   0  0
    6.9913  -10.9752    0.0000 C   0  0  1  0  0  0
    6.6497  -11.7215    0.0000 C   0  0  1  0  0  0
    7.1255  -12.3885    0.0000 C   0  0
    7.9430  -12.3134    0.0000 C   0  0
    8.2845  -11.5629    0.0000 O   0  0
    7.8087  -10.8959    0.0000 C   0  0  1  0  0  0
    8.1549  -10.1032    0.0000 C   0  0
    6.7607  -13.1713    0.0000 C   0  0
    4.5308  -11.2258    0.0000 C   0  0
    4.0476  -10.5649    0.0000 C   0  0
    4.0521  -11.8899    0.0000 N   0  0
    7.1708  -13.8875    0.0000 O   0  0
    6.7625  -14.6041    0.0000 C   0  0
    5.9291  -13.1666    0.0000 O   0  0
  1  2  1  0
 21 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 22  1  0
 18 19  1  6
  2  3  2  0
 15 20  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 21 22  2  0
 22  5  1  0
  6 23  1  0
 23 21  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  1
 24 25  1  0
 14 11  1  1
 20 26  2  0
 13 12  1  6
 12  9  1  0
  5  6  2  0
M  END
> <Source_Id>
C09024

> <Synonyms>
Ajmalicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ajmalicine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <MMDid>
6027

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    3.2524  -12.3160    0.0000 C   0  0
    3.2771  -13.0990    0.0000 C   0  0
    1.8959  -12.3504    0.0000 C   0  0
    1.9230  -13.1334    0.0000 C   0  0
    2.6108  -13.5013    0.0000 C   0  0
    2.5648  -11.9396    0.0000 C   0  0
    5.2325  -12.6080    0.0000 C   0  0
    5.5442  -11.8928    0.0000 C   0  0  1  0  0  0
    5.0822  -11.2634    0.0000 C   0  0
    4.3087  -11.3513    0.0000 C   0  0  2  0  0  0
    3.7232  -10.8293    0.0000 N   0  0
    3.0455  -11.2227    0.0000 C   0  0
    3.2138  -11.9904    0.0000 C   0  0
    4.1993  -10.2107    0.0000 C   0  0
    6.0200  -11.2742    0.0000 C   0  0
    5.6994  -13.2332    0.0000 C   0  0
    6.4700  -13.1440    0.0000 O   0  0
    5.3852  -13.9490    0.0000 O   0  0
    6.9381  -13.7722    0.0000 C   0  0
    4.4587  -12.6978    0.0000 C   0  0
    3.9922  -12.0672    0.0000 C   0  0  1  0  0  0
    4.0084  -13.3329    0.0000 N   0  0
    6.7334  -11.6834    0.0000 C   0  0
    6.7334  -12.5042    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 21 13  1  1
 11 14  1  0
  1  2  2  0
  8 15  1  0
 14 15  1  0
  3  4  1  0
  7 16  1  0
 20  7  2  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  1  1
 17 19  1  0
 10  9  1  1
  4  5  2  0
  5  2  1  0
 20 21  1  0
 21  1  1  0
  2 22  1  0
 22 20  1  0
  1  6  1  0
 15 23  2  0
  6  3  2  0
 23 24  1  0
 21 10  1  0
M  END
> <Source_Id>
C09025

> <Synonyms>
Akuammicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Akuammicine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5C\C(=C\C)\[C@@H]1C[C@@H]45

> <MMDid>
6028

> <Molecular_Formula>
C20H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.168128

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    4.0349  -12.9947    0.0000 C   0  0
    4.4656  -13.6012    0.0000 C   0  0
    3.3195  -13.2139    0.0000 C   0  0
    4.3471  -12.3124    0.0000 C   0  0
    5.1473  -13.4413    0.0000 C   0  0  1  0  0  0
    4.0288  -14.2050    0.0000 N   0  0
    3.3203  -13.9630    0.0000 C   0  0
    2.6717  -12.8376    0.0000 C   0  0
    6.1686  -11.2077    0.0000 C   0  0
    5.0893  -12.2456    0.0000 C   0  0  1  0  0  0
    5.5242  -12.8521    0.0000 N   0  0
    5.7414  -13.7735    0.0000 C   0  0
    2.6717  -14.3434    0.0000 C   0  0
    2.0253  -13.2139    0.0000 C   0  0
    6.1694  -13.1801    0.0000 C   0  0  2  0  0  0
    6.5553  -12.6887    0.0000 C   0  0
    2.0253  -13.9630    0.0000 C   0  0
    7.1445  -13.0692    0.0000 C   0  0
    7.8772  -13.2269    0.0000 C   0  0
    8.0970  -13.9541    0.0000 C   0  0
    6.8417  -10.8124    0.0000 C   0  0
    7.5125  -11.2041    0.0000 O   0  0
    5.4958  -10.8124    0.0000 C   0  0
    4.8250  -11.2041    0.0000 O   0  0
    4.1542  -10.8124    0.0000 C   0  0
    5.4917  -10.0374    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  9 21  1  0
  1  2  2  0
 21 22  1  0
  1  3  1  0
  9 23  1  0
  1  4  1  0
 23 24  1  0
  2  5  1  0
 24 25  1  0
  2  6  1  0
 23 26  2  0
M  END
> <Source_Id>
C09026

> <Synonyms>
Akuammidine
 Rhazin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Akuammidine

> <Canonical_Smiles>
COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]5C[C@@H]1\C(=C/C)\CN25

> <MMDid>
6029

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
   17.5334  -14.4458    0.0000 C   0  0
   18.1042  -14.1167    0.0000 C   0  0
   18.6792  -14.4458    0.0000 O   0  0
   19.2501  -14.1167    0.0000 C   0  0
   15.6808  -15.4281    0.0000 C   0  0  1  0  0  0
   16.0824  -15.9971    0.0000 C   0  0  2  0  0  0
   15.0113  -15.6389    0.0000 C   0  0
   15.9722  -14.7958    0.0000 C   0  0
   16.7182  -15.8497    0.0000 C   0  0  1  0  0  0
   15.6705  -16.5592    0.0000 N   0  0
   15.0120  -16.3339    0.0000 C   0  0
   14.4010  -15.2835    0.0000 C   0  0
   16.6602  -14.7249    0.0000 C   0  0
   17.0660  -15.2980    0.0000 N   0  0
   17.2706  -16.1569    0.0000 C   0  0
   15.8881  -17.2246    0.0000 C   0  0
   14.4010  -16.6893    0.0000 C   0  0
   13.7962  -15.6389    0.0000 C   0  0
   17.6736  -15.6010    0.0000 C   0  0  2  0  0  0
   18.0346  -15.1430    0.0000 C   0  0
   13.7962  -16.3339    0.0000 C   0  0
   18.5863  -15.4984    0.0000 C   0  0
   19.2689  -15.6478    0.0000 C   0  0
   19.4762  -16.3208    0.0000 C   0  0
   13.1667  -15.2708    0.0000 O   0  0
   18.1042  -13.4542    0.0000 O   0  0
   15.2958  -15.9917    0.0000 O   0  0
   15.3250  -14.4708    0.0000 C   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 20  1  0
 17 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 10 11  1  0
 13 14  1  0
 15 19  1  0
 18 21  1  0
 20 22  1  0
  2  3  1  0
 18 25  1  0
  5  1  1  1
 19  1  1  1
  1  2  1  0
  3  4  1  0
  2 26  2  0
  6 27  1  1
  5  6  1  0
 27 28  1  0
  1 28  1  0
M  END
> <Source_Id>
C09027

> <Synonyms>
Akuammine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Akuammine

> <Canonical_Smiles>
COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1\C(=C/C)\CN5CC[C@]23c6cc(O)ccc6N4C

> <MMDid>
6030

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    1.8379  -11.0512    0.0000 C   0  0
    1.8609  -11.8676    0.0000 C   0  0
    2.5738  -12.2554    0.0000 C   0  0
    2.5361  -10.6225    0.0000 C   0  0
    3.2574  -11.0143    0.0000 C   0  0
    3.2762  -11.8307    0.0000 C   0  0
    5.0966   -9.7900    0.0000 C   0  0
    4.2861   -9.9358    0.0000 C   0  0
    5.6223  -10.4180    0.0000 N   0  3
    5.3385  -11.1861    0.0000 C   0  0
    5.8635  -11.8156    0.0000 C   0  0
    6.4313  -10.2753    0.0000 C   0  0
    6.9563  -10.9047    0.0000 C   0  0  2  0  0  0
    6.6723  -11.6730    0.0000 C   0  0  1  0  0  0
    7.1938  -12.3007    0.0000 C   0  0
    7.9995  -12.1600    0.0000 C   0  0
    8.2835  -11.3959    0.0000 O   0  0
    7.7619  -10.7682    0.0000 C   0  0  1  0  0  0
    8.0475   -9.9575    0.0000 C   0  0
    6.8890  -13.1029    0.0000 C   0  0
    4.5323  -11.3317    0.0000 C   0  0
    4.0098  -10.7093    0.0000 C   0  0
    4.1025  -12.0225    0.0000 N   0  5
    7.4916  -13.7041    0.0000 O   0  0
    7.2708  -14.5375    0.0000 C   0  0
    6.0541  -13.3208    0.0000 O   0  0
  5  6  2  0
  1  2  1  0
 21 10  1  0
  9  7  1  0
  7  8  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 22  1  0
 18 19  1  6
  2  3  2  0
 15 20  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 21 22  2  0
 22  5  1  0
  6 23  1  0
 23 21  1  0
  9 10  2  0
 20 24  1  0
 10 11  1  0
 24 25  1  0
 14 11  1  1
 20 26  2  0
 13 12  1  1
 12  9  1  0
M  CHG  2   9   1  23  -1
M  END
> <Source_Id>
C09028

> <Synonyms>
Alstonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alstonine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c5ccccc5[n-]c4c3C[C@H]12

> <MMDid>
6031

> <Molecular_Formula>
C21H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.147393

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.3759    0.4448    0.0000 C   0  0
    0.3586    0.0621    0.0000 C   0  0
   -1.0690    0.0034    0.0000 C   0  0
   -0.4069    1.2655    0.0000 C   0  0
    0.3897   -0.7621    0.0000 C   0  0
    1.0552    0.4966    0.0000 O   0  0
   -1.0345   -0.8207    0.0000 C   0  0
   -1.7966    0.3862    0.0000 O   0  0
   -1.1345    1.6483    0.0000 C   0  0
   -0.3069   -1.2034    0.0000 C   0  0
    1.1138   -1.1448    0.0000 C   0  0
    1.7793    0.1138    0.0000 C   0  0
   -1.8310    1.2103    0.0000 C   0  0
   -0.2724   -2.0276    0.0000 O   0  0
    1.8103   -0.7103    0.0000 C   0  0
    1.1448   -1.9690    0.0000 O   0  0
    2.4793    0.5517    0.0000 C   0  0
   -2.5586    1.5931    0.0000 C   0  0
   -2.5517    0.6966    0.0000 C   0  0
    3.2103    0.1655    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 17 20  1  0
  7 10  2  0
  9 13  1  0
 12 15  2  0
M  END
> <Source_Id>
C09029

> <Synonyms>
Ptaerochromenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ptaerochromenol

> <Canonical_Smiles>
CC1(C)Oc2cc(O)c3C(=O)C=C(CO)Oc3c2C=C1

> <MMDid>
6032

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    6.3866  -12.1418    0.0000 C   0  0
    6.3901  -11.3487    0.0000 C   0  0
    5.6970  -12.5487    0.0000 C   0  0
    7.0728  -12.5418    0.0000 C   0  0
    5.6935  -10.9487    0.0000 C   0  0
    7.0797  -10.9556    0.0000 O   0  0
    5.0039  -12.1522    0.0000 C   0  0
    5.7039  -13.3487    0.0000 O   0  0
    7.7625  -12.1487    0.0000 C   0  0
    7.0694  -13.3418    0.0000 O   0  0
    4.9970  -11.3487    0.0000 C   0  0
    7.7660  -11.3556    0.0000 C   0  0
    4.3728  -12.6625    0.0000 C   0  0
    4.3625  -10.8522    0.0000 O   0  0
    8.4625  -10.9591    0.0000 C   0  0
    3.5866  -12.4970    0.0000 C   0  0
    3.5728  -11.0384    0.0000 C   0  0
    3.2349  -11.7728    0.0000 C   0  0  3  0  0  0
    2.3315  -11.1866    0.0000 C   0  0
    2.4522  -12.3211    0.0000 O   0  0
    1.5177  -11.6315    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  4
 19 21  1  0
  7 11  1  0
  9 12  2  0
 17 18  1  0
M  END
> <Source_Id>
C09030

> <Synonyms>
Ptaeroglycol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ptaeroglycol

> <Canonical_Smiles>
CC1=CC(=O)c2c(O)c3C=CC(O)(CO)COc3cc2O1

> <MMDid>
6033

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.5069   -0.1621    0.0000 C   0  0
   -0.2034    0.2759    0.0000 C   0  0
    0.4793   -0.9793    0.0000 C   0  0
    1.2310    0.2310    0.0000 O   0  0
   -0.9241   -0.1241    0.0000 C   0  0
   -0.1793    1.0966    0.0000 C   0  0
   -0.2448   -1.3724    0.0000 C   0  0
    1.1759   -1.4103    0.0000 C   0  0
    1.9241   -0.2069    0.0000 C   0  0
   -0.9483   -0.9483    0.0000 C   0  0
   -1.6241    0.3138    0.0000 O   0  0
    0.5448    1.4862    0.0000 C   0  0
    1.9000   -1.0276    0.0000 C   0  0
    1.1483   -2.2345    0.0000 O   0  0
    2.6517    0.1862    0.0000 C   0  0
   -1.6759   -1.3379    0.0000 C   0  0
   -2.3517   -0.0828    0.0000 C   0  0
    0.5655    2.3069    0.0000 C   0  0
    3.3517   -0.2448    0.0000 O   0  0
   -2.3759   -0.9103    0.0000 C   0  0
   -3.0517    0.3483    0.0000 C   0  0
   -3.0448   -0.6379    0.0000 C   0  0
    1.2862    2.7000    0.0000 C   0  0
   -0.1379    2.7379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
  7 10  2  0
  9 13  2  0
 17 20  1  0
M  END
> <Source_Id>
C09031

> <Synonyms>
Pulverochromenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pulverochromenol

> <Canonical_Smiles>
CC(=CCc1c2OC(C)(C)C=Cc2cc3C(=O)C=C(CO)Oc13)C

> <MMDid>
6034

> <Molecular_Formula>
C20H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.15181

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
   -0.6862   -0.0103    0.0000 C   0  0
    0.1276    0.1138    0.0000 C   0  0
   -1.1966    0.6310    0.0000 C   0  0
   -1.1414   -0.6931    0.0000 N   0  0
    0.4345    0.8793    0.0000 N   0  0
    0.6379   -0.5345    0.0000 C   0  0
   -1.9690    0.3483    0.0000 C   0  0
   -0.8931    1.4034    0.0000 C   0  0
   -1.9483   -0.4724    0.0000 C   0  0
    1.2517    0.9931    0.0000 C   0  0
   -0.0759    1.5207    0.0000 C   0  0
    1.4552   -0.4138    0.0000 C   0  0
   -2.6931    0.7448    0.0000 C   0  0
   -2.6483   -0.9000    0.0000 C   0  0
    1.7621    0.3448    0.0000 C   0  0
    1.5655    1.8000    0.0000 O   0  0
    1.9586   -1.0621    0.0000 C   0  0
   -3.3897    0.3138    0.0000 C   0  0
   -3.3724   -0.5069    0.0000 C   0  0
    2.5759    0.4586    0.0000 C   0  0
    2.7724   -0.9483    0.0000 C   0  0
    1.6276   -1.8586    0.0000 C   0  0
    3.0793   -0.1862    0.0000 N   0  0
    0.7724   -1.9724    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 12 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  1  0
 17 21  2  0
 17 22  1  0
 20 23  2  0
 22 24  2  0
  7  9  2  0
  8 11  1  0
 12 15  2  0
 18 19  1  0
 21 23  1  0
M  END
> <Source_Id>
C09032

> <Synonyms>
Angustine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angustine

> <Canonical_Smiles>
C=Cc1cncc2C(=O)N3CCc4c([nH]c5ccccc45)C3=Cc12

> <MMDid>
6035

> <Molecular_Formula>
C20H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.121512

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.8205  -11.4432    0.0000 C   0  0
    0.8085  -12.2597    0.0000 C   0  0
    1.5103  -12.6784    0.0000 C   0  0
    1.5343  -11.0410    0.0000 C   0  0
    2.2402  -11.4640    0.0000 C   0  0
    2.2282  -12.2805    0.0000 C   0  0
    4.1687  -10.3676    0.0000 C   0  0
    3.3504  -10.4502    0.0000 C   0  0
    4.6469  -11.0255    0.0000 N   0  0
    4.3118  -11.7727    0.0000 C   0  0  1  0  0  0
    4.7932  -12.4402    0.0000 C   0  0
    5.4634  -10.9416    0.0000 C   0  0
    5.6098  -12.3524    0.0000 C   0  0  1  0  0  0
    6.0837  -13.0138    0.0000 C   0  0  1  0  0  0
    6.8966  -12.9318    0.0000 C   0  0
    5.9491  -11.5646    0.0000 C   0  0
    5.7256  -13.7936    0.0000 C   0  0
    3.4976  -11.8636    0.0000 C   0  0
    3.0122  -11.2085    0.0000 C   0  0
    3.0211  -12.5252    0.0000 N   0  0
    4.8626  -13.7875    0.0000 O   0  0
    7.5042  -13.5375    0.0000 C   0  0
  9 10  1  0
 10 11  1  1
 13 11  1  6
 16 12  1  0
 12  9  1  0
  5  6  2  0
  1  2  1  0
 13 14  1  0
 14 15  1  0
 18 10  1  0
 13 16  1  0
  9  7  1  0
 14 17  1  1
  7  8  1  0
  8 19  1  0
  2  3  2  0
 18 19  2  0
 19  5  1  0
  6 20  1  0
 20 18  1  0
  3  6  1  0
 17 21  1  0
  5  4  1  0
  4  1  2  0
 15 22  2  0
M  END
> <Source_Id>
C09033

> <Synonyms>
Antirhine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antirhine

> <Canonical_Smiles>
OC[C@H](C=C)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1

> <MMDid>
6036

> <Molecular_Formula>
C19H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.188863

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    2.2496  -11.2510    0.0000 C   0  0
    2.2432  -12.0343    0.0000 C   0  0
    2.9187  -12.4315    0.0000 C   0  0
    2.9315  -10.8606    0.0000 C   0  0
    3.6111  -11.2620    0.0000 C   0  0
    3.6047  -12.0453    0.0000 C   0  0
    5.8262  -10.9758    0.0000 C   0  0  1  0  0  0
    5.7803  -10.1520    0.0000 N   0  0
    4.9798   -9.9420    0.0000 C   0  0
    4.5334  -10.6388    0.0000 C   0  0
    7.1600  -10.0469    0.0000 C   0  0
    7.1667  -10.8361    0.0000 C   0  0  2  0  0  0
    6.6536  -12.0102    0.0000 C   0  0
    7.4417  -12.0874    0.0000 C   0  0
    7.7588  -11.3619    0.0000 O   0  0
    7.8551  -12.7939    0.0000 O   0  0
    6.5038  -11.3072    0.0000 C   0  0  2  0  0  0
    5.7589  -12.5435    0.0000 C   0  0
    6.4882  -12.1404    0.0000 C   0  0
    5.7660  -13.3609    0.0000 C   0  0
    6.4834  -13.7648    0.0000 O   0  0
    5.0543  -13.7779    0.0000 O   0  0
    6.4804   -9.7353    0.0000 C   0  0
    5.0491  -12.1117    0.0000 C   0  0
    5.0577  -11.2759    0.0000 C   0  0  1  0  0  0
    4.3276  -12.5265    0.0000 N   0  0
    6.4792  -14.5875    0.0000 C   0  0
 17 13  1  6
 13 14  1  0
 14 15  1  0
 12 15  1  6
  2  3  2  0
 14 16  2  0
  3  6  1  0
  7  8  1  1
  8  9  1  0
 24 18  2  0
 18 19  1  0
 19 17  1  0
  9 10  1  0
 18 20  1  0
 25 10  1  1
 20 21  1  0
 25  7  1  0
 20 22  2  0
  7 17  1  0
  5  4  1  0
  8 23  1  0
 23 11  1  0
 24 25  1  0
 12 11  1  0
  4  1  2  0
  5  6  2  0
  6 26  1  0
 26 24  1  0
 25  5  1  0
  1  2  1  0
 12 17  1  0
 21 27  1  0
M  END
> <Source_Id>
C09034

> <Synonyms>
Apodine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apodine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5CC[C@@H]6OC(=O)C[C@]6(C1)[C@@H]45

> <MMDid>
6037

> <Molecular_Formula>
C21H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.157958

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    5.3368  -11.0539    0.0000 C   0  0  2  0  0  0
    4.5300  -11.1401    0.0000 C   0  0
    5.8162  -11.7091    0.0000 C   0  0  2  0  0  0
    5.6713  -10.3125    0.0000 N   0  0
    4.1851  -11.9297    0.0000 N   0  0
    3.9679  -10.4849    0.0000 C   0  0
    5.4886  -12.4539    0.0000 C   0  0
    6.6196  -11.6228    0.0000 C   0  0
    6.2851  -12.3573    0.0000 C   0  0
    5.1955   -9.6435    0.0000 C   0  0
    6.4713  -10.2332    0.0000 C   0  0
    3.1610  -11.6332    0.0000 C   0  0
    4.6817  -12.5401    0.0000 C   0  0
    3.1713  -10.8159    0.0000 C   0  0
    4.3817   -9.7297    0.0000 C   0  0
    6.9472  -10.8849    0.0000 C   0  0
    7.0886  -12.2677    0.0000 C   0  0
    2.4437  -12.0332    0.0000 C   0  0
    4.3472  -13.2746    0.0000 C   0  0
    2.4713  -10.3953    0.0000 C   0  0
    1.7437  -11.6125    0.0000 C   0  0
    3.5403  -13.3573    0.0000 O   0  0
    4.8162  -13.9297    0.0000 O   0  0
    1.7575  -10.7987    0.0000 C   0  0
    4.4754  -14.6810    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  2  0
  7 13  2  0
 10 15  1  0
 11 16  1  0
 12 14  2  0
 21 24  1  0
 23 25  1  0
M  END
> <Source_Id>
C09035

> <Synonyms>
Apovincamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apovincamine

> <Canonical_Smiles>
CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=C2)C(=O)OC)c5ccccc45

> <MMDid>
6038

> <Molecular_Formula>
C21H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.183778

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    4.4387  -12.1103    0.0000 C   0  0
    4.9352  -12.7621    0.0000 C   0  0
    3.6663  -12.3793    0.0000 C   0  0
    4.5525  -11.2931    0.0000 C   0  0
    5.7525  -12.8759    0.0000 C   0  0
    4.4663  -13.4310    0.0000 N   0  0
    3.6697  -13.2000    0.0000 C   0  0
    2.9490  -11.9655    0.0000 C   0  0
    5.2076  -10.7931    0.0000 N   0  0
    6.4077  -12.3828    0.0000 C   0  0  2  0  0  0
    6.1732  -13.6172    0.0000 C   0  0
    2.9559  -13.6103    0.0000 C   0  0
    2.2387  -12.3862    0.0000 C   0  0
    6.0249  -10.9103    0.0000 C   0  0
    5.0870  -11.6552    0.0000 C   0  0
    6.5180  -11.5655    0.0000 C   0  0
    5.5387  -12.2621    0.0000 C   0  0
    2.2421  -13.2069    0.0000 C   0  0
    7.3697  -11.4552    0.0000 C   0  0
    7.8904  -12.1379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  6
 10 16  1  0
 10 17  1  6
 12 18  2  0
 16 19  2  0
 19 20  1  0
  6  7  1  0
 13 18  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C09036

> <Synonyms>
(-)-Apparicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Apparicine

> <Canonical_Smiles>
C\C=C/1\CN2CC[C@@H]1C(=C)c3[nH]c4ccccc4c3C2

> <MMDid>
6039

> <Molecular_Formula>
C18H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.162648

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    2.5503  -10.9213    0.0000 C   0  0
    2.5662  -11.7378    0.0000 C   0  0
    3.2819  -12.1323    0.0000 C   0  0
    3.2458  -10.4951    0.0000 C   0  0
    3.9657  -10.8937    0.0000 C   0  0
    3.9816  -11.7102    0.0000 C   0  0
    5.8546   -9.7266    0.0000 C   0  0
    5.0397   -9.8412    0.0000 C   0  0
    6.3551  -10.3677    0.0000 N   0  0
    6.0457  -11.1259    0.0000 C   0  0  1  0  0  0
    6.5495  -11.7767    0.0000 C   0  0
    7.1682  -10.2561    0.0000 C   0  0
    7.6720  -10.9027    0.0000 C   0  0  2  0  0  0
    7.3626  -11.6611    0.0000 C   0  0  1  0  0  0
    7.8630  -12.3058    0.0000 C   0  0
    8.6727  -12.1962    0.0000 C   0  0
    8.9821  -11.4377    0.0000 O   0  0
    8.4817  -10.7931    0.0000 C   0  0  1  0  0  0
    7.5316  -13.0974    0.0000 C   0  0
    8.0587  -13.7738    0.0000 O   0  0
    8.7941   -9.9922    0.0000 C   0  0
    5.2393  -11.2487    0.0000 C   0  0
    4.7318  -10.6063    0.0000 C   0  0
    4.7856  -11.9261    0.0000 N   0  0
    1.8388  -10.5290    0.0000 O   0  0
    1.1468  -10.9497    0.0000 C   0  0
    7.8333  -14.6000    0.0000 C   0  0
    6.6958  -13.3166    0.0000 O   0  0
 22 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 23  1  0
 15 19  1  0
  2  3  2  0
 19 20  1  0
  3  6  1  0
 18 21  1  6
  5  4  1  0
  4  1  2  0
  9 10  1  0
 22 23  2  0
 23  5  1  0
  6 24  1  0
 24 22  1  0
 10 11  1  1
  1 25  1  0
 14 11  1  1
 25 26  1  0
 13 12  1  1
 20 27  1  0
 12  9  1  0
 19 28  2  0
  5  6  2  0
  1  2  1  0
M  END
> <Source_Id>
C09037

> <Synonyms>
Aricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aricine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12

> <MMDid>
6040

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910582D

 31 36  0  0  1  0            999 V2000
    4.6227  -12.1598    0.0000 C   0  0
    4.6341  -11.3682    0.0000 C   0  0
    3.3041  -11.4136    0.0000 C   0  0
    3.3219  -12.1632    0.0000 C   0  0
    3.9822  -12.5190    0.0000 C   0  0
    3.9423  -11.0196    0.0000 C   0  0
    6.7129  -10.1919    0.0000 N   0  0
    6.7042  -10.9850    0.0000 C   0  0  1  0  0  0
    6.6949  -12.5735    0.0000 C   0  0
    7.3826  -12.1811    0.0000 C   0  0
    7.3907  -11.3944    0.0000 C   0  0  1  0  0  0
    8.0834  -11.0028    0.0000 C   0  0
    8.0929  -10.2073    0.0000 C   0  0
    7.4096   -9.7993    0.0000 C   0  0
    5.9547   -9.9693    0.0000 C   0  0
    5.5410  -10.6403    0.0000 C   0  0
    6.6849  -11.7720    0.0000 O   0  0
    6.0113  -12.1756    0.0000 C   0  0  2  0  0  0
    6.0205  -11.3682    0.0000 C   0  0  2  0  0  0
    5.3187  -12.5715    0.0000 N   0  0
    5.3166  -13.3583    0.0000 C   0  0
    5.9958  -13.7458    0.0000 C   0  0
    4.6291  -13.7458    0.0000 O   0  0
    8.1666  -12.4167    0.0000 C   0  0
    7.4791  -12.8083    0.0000 C   0  0
    3.9750  -13.3042    0.0000 O   0  0
    2.6791  -12.5333    0.0000 O   0  0
    2.0375  -12.1625    0.0000 C   0  0
    2.6500  -11.0375    0.0000 O   0  0
    1.9625  -11.4292    0.0000 C   0  0
    5.9916  -14.5250    0.0000 C   0  0
  7 15  1  0
 19  8  1  0
 15 16  1  0
 19 16  1  6
  8  7  1  0
  8 17  1  1
 18 19  1  0
  3  4  1  0
  4  5  2  0
 18  9  1  1
  1 20  1  0
 20 18  1  0
 19  2  1  0
 10  9  1  0
 10 11  1  0
 20 21  1  0
  5  1  1  0
 21 22  1  0
  2  6  1  0
 21 23  2  0
  6  3  2  0
 24 25  1  0
 11 24  1  1
 17 25  1  0
  8 11  1  0
  5 26  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
  3 29  1  0
 14  7  1  0
 29 30  1  0
  1  2  2  0
 22 31  1  0
M  END
> <Source_Id>
C09038

> <Synonyms>
Aspidoalbine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidoalbine

> <Canonical_Smiles>
CCC(=O)N1[C@@H]2CC[C@@]34CCCN5CC[C@]2(c6cc(OC)c(OC)c(O)c16)[C@@]35OCC4

> <MMDid>
6041

> <Molecular_Formula>
C24H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.231123

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    5.5833  -12.8583    0.0000 C   0  0  2  0  0  0
    5.5791  -13.6084    0.0000 C   0  0
    6.2248  -13.9828    0.0000 C   0  0  1  0  0  0
    6.8747  -13.6156    0.0000 C   0  0
    6.8789  -12.8655    0.0000 C   0  0
    6.2290  -12.4827    0.0000 N   0  0
    2.6000  -11.9500    0.0000 C   0  0
    2.6000  -12.7000    0.0000 C   0  0
    3.2536  -13.0708    0.0000 C   0  0
    3.2536  -11.5709    0.0000 C   0  0
    3.9024  -11.9489    0.0000 C   0  0
    3.8996  -12.7000    0.0000 C   0  0
    4.6082  -12.9368    0.0000 N   0  0
    4.6152  -11.7169    0.0000 C   0  0  1  0  0  0
    5.0525  -12.3290    0.0000 C   0  0  1  0  0  0
    5.7674  -12.1056    0.0000 O   0  0
    5.7739  -11.3567    0.0000 C   0  0
    5.0632  -11.1208    0.0000 C   0  0
    7.5208  -13.9792    0.0000 C   0  0
    4.8083  -10.9959    0.0000 C   0  0
    4.0625  -10.9959    0.0000 C   0  0
    3.6916  -10.3458    0.0000 O   0  0
    5.1792  -10.3458    0.0000 C   0  0
    5.9249  -10.3458    0.0000 O   0  0
    6.3000   -9.6958    0.0000 C   0  0
    4.8042   -9.6958    0.0000 O   0  0
    7.5167  -14.7208    0.0000 C   0  0
 13 15  1  0
 14 11  1  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  7  8  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 14 18  1  0
 15  1  1  0
  8  9  2  0
  4 19  2  0
  9 12  1  0
 14 20  1  1
  3 20  1  1
 11 10  1  0
 20 21  1  0
 10  7  2  0
 21 22  1  0
  4  5  1  0
 20 23  1  0
  5  6  1  0
 23 24  1  0
  6  1  1  0
 24 25  1  0
 11 12  2  0
 23 26  2  0
 12 13  1  0
 19 27  1  0
M  END
> <Source_Id>
C09039

> <Synonyms>
Aspidodasycarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidodasycarpine

> <Canonical_Smiles>
COC(=O)C1(CO)[C@H]2C[C@H](NC/C/2=C/C)[C@@]34Nc5ccccc5[C@@]13CCO4

> <MMDid>
6042

> <Molecular_Formula>
C21H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.189258

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    6.0375  -13.3500    0.0000 C   0  0
    6.6920  -13.8390    0.0000 O   0  0
    5.2878  -13.6847    0.0000 O   0  0
    6.0447  -12.5304    0.0000 C   0  0  1  0  0  0
    2.6295  -11.2365    0.0000 C   0  0
    2.6268  -12.0156    0.0000 C   0  0
    3.2999  -12.4055    0.0000 C   0  0
    3.3054  -10.8430    0.0000 C   0  0
    3.9868  -11.2412    0.0000 C   0  0
    3.9841  -12.0203    0.0000 C   0  0
    4.6897  -12.4845    0.0000 N   0  0
    4.6728  -13.3010    0.0000 C   0  0
    3.9534  -13.6969    0.0000 O   0  0
    6.0162  -11.3524    0.0000 C   0  0
    6.1482  -12.1613    0.0000 C   0  0
    5.3498  -11.2856    0.0000 C   0  0  1  0  0  0
    5.3376  -12.1098    0.0000 C   0  0  2  0  0  0
    6.7640  -12.1309    0.0000 C   0  0
    6.0691  -10.8819    0.0000 C   0  0  2  0  0  0
    6.7731  -11.3064    0.0000 C   0  0  2  0  0  0
    7.4906  -10.9053    0.0000 C   0  0
    7.5041  -10.0839    0.0000 C   0  0
    6.8001   -9.6636    0.0000 C   0  0
    6.0826  -10.0606    0.0000 N   0  0
    5.2875   -9.8458    0.0000 C   0  0
    4.9292  -10.5708    0.0000 C   0  0
    6.6875  -14.6625    0.0000 C   0  0
 10 11  1  0
 11 17  1  0
 16  9  1  0
  7 10  1  0
  9  8  1  0
  8  5  2  0
 16 17  1  0
 17  4  1  0
  4 18  1  0
 18 20  1  0
 19 16  1  0
 20 14  1  6
  9 10  2  0
  1  3  2  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  1
  5  6  1  0
  4  1  1  1
 17 15  1  6
 24 25  1  0
  6  7  2  0
 16 26  1  1
 25 26  1  0
 14 15  1  0
  2 27  1  0
M  END
> <Source_Id>
C09040

> <Synonyms>
Aspidofractine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidofractine

> <Canonical_Smiles>
COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c6ccccc6N(C=O)[C@]15CC3

> <MMDid>
6043

> <Molecular_Formula>
C22H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.194343

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   17.2946  -12.9133    0.0000 C   0  0
   17.7071  -12.1966    0.0000 C   0  0
   18.5321  -12.1966    0.0000 C   0  0
   15.4566  -13.9743    0.0000 C   0  0
   15.4813  -14.7614    0.0000 C   0  0
   14.0959  -14.0087    0.0000 C   0  0
   14.1230  -14.7958    0.0000 C   0  0
   14.8149  -15.1637    0.0000 C   0  0
   14.7648  -13.5938    0.0000 C   0  0
   17.4492  -14.2662    0.0000 C   0  0
   17.7650  -13.5469    0.0000 C   0  0  1  0  0  0
   16.5212  -13.0012    0.0000 C   0  0  1  0  0  0
   15.9316  -12.4792    0.0000 N   0  0
   15.2538  -12.8726    0.0000 C   0  0
   15.4180  -13.6446    0.0000 C   0  0
   16.4077  -11.8565    0.0000 C   0  0
   18.2409  -12.9241    0.0000 C   0  0
   16.6712  -14.3561    0.0000 C   0  0  2  0  0  0
   16.2047  -13.7214    0.0000 C   0  0  2  0  0  0
   16.2167  -14.9954    0.0000 N   0  0
   14.8292  -15.9416    0.0000 O   0  0
   16.6000  -15.6583    0.0000 C   0  0
   17.3667  -15.6583    0.0000 C   0  0
   16.2167  -16.3166    0.0000 O   0  0
   14.2750  -16.4916    0.0000 C   0  0
  7  8  2  0
 19 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 19 15  1  6
  8  5  1  0
 13 16  1  0
  4  9  1  0
 11 17  1  6
  9  6  2  0
  2  3  1  0
  1  2  2  0
 18 19  1  0
 19  4  1  0
  5 20  1  0
 20 18  1  0
 18 10  1  1
 10 11  1  0
  8 21  1  0
 11  1  1  0
  1 12  1  0
 20 22  1  0
 22 23  1  0
  4  5  2  0
 22 24  2  0
  6  7  1  0
 21 25  1  0
 16 17  1  0
M  END
> <Source_Id>
C09041

> <Synonyms>
Aspidospermatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidospermatine

> <Canonical_Smiles>
COc1cccc2c1N([C@@H]3C[C@H]4CCN5CC[C@@]23[C@H]5/C/4=C/C)C(=O)C

> <MMDid>
6044

> <Molecular_Formula>
C21H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.199428

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    4.3736  -12.8833    0.0000 N   0  0
    3.6670  -12.4729    0.0000 C   0  0
    3.6725  -11.6627    0.0000 C   0  0
    2.9752  -11.2507    0.0000 C   0  0
    2.2683  -11.6532    0.0000 C   0  0
    2.2629  -12.4634    0.0000 C   0  0
    2.9643  -12.8712    0.0000 C   0  0
    5.0663  -12.4748    0.0000 C   0  0  2  0  0  0
    5.7631  -12.8832    0.0000 C   0  0
    6.4704  -12.4857    0.0000 C   0  0
    6.4752  -11.6769    0.0000 C   0  0  1  0  0  0
    7.1787  -11.2771    0.0000 C   0  0
    7.1869  -10.4676    0.0000 C   0  0
    6.4916  -10.0578    0.0000 C   0  0
    2.9588  -13.6878    0.0000 O   0  0
    2.2499  -14.0872    0.0000 C   0  0
    5.0726  -11.6646    0.0000 C   0  0  2  0  0  0
    5.7747  -11.2602    0.0000 C   0  0  2  0  0  0
    5.7861  -10.4085    0.0000 N   0  0
    4.9262  -10.4191    0.0000 C   0  0
    4.6383  -11.1196    0.0000 C   0  0
    7.1750  -12.0792    0.0000 C   0  0
    7.8808  -11.6746    0.0000 C   0  0
    4.3753  -13.6958    0.0000 C   0  0
    3.6700  -14.1056    0.0000 O   0  0
    5.0781  -14.1027    0.0000 C   0  0
 18 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 19  1  0
  5  6  1  0
  7 15  1  0
  6  7  2  0
 15 16  1  0
  7  2  1  0
  1  8  1  0
 17  3  1  0
 17  8  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 17 21  1  6
  8  9  1  1
 11 22  1  1
  9 10  1  0
 22 23  1  0
 10 11  1  0
  1 24  1  0
  2  1  1  0
 24 25  2  0
  2  3  2  0
 24 26  1  0
  3  4  1  0
  4  5  2  0
M  END
> <Source_Id>
C09042

> <Synonyms>
Aspidospermine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidospermine

> <Canonical_Smiles>
CC[C@@]12CCCN3CC[C@@]4([C@@H](CC1)N(C(=O)C)c5c(OC)cccc45)[C@@H]23

> <MMDid>
6045

> <Molecular_Formula>
C22H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.230728

$$$$

  SciTegic01210910582D

 37 43  0  0  1  0            999 V2000
    2.8994   -9.1264    0.0000 C   0  0
    2.1944   -9.5369    0.0000 C   0  0
    2.1976  -10.3549    0.0000 C   0  0
    3.6117   -9.5342    0.0000 C   0  0
    3.6128  -10.3487    0.0000 C   0  0
    2.9037  -10.7601    0.0000 C   0  0
    3.0786  -11.5587    0.0000 N   0  0
    3.8916  -11.6375    0.0000 C   0  0
    4.2202  -10.8903    0.0000 C   0  0
    5.0837  -12.6000    0.0000 C   0  0  2  0  0  0
    5.0837  -13.4166    0.0000 C   0  0  2  0  0  0
    5.7957  -13.8291    0.0000 C   0  0
    6.4993  -13.4166    0.0000 C   0  0
    6.4993  -12.6000    0.0000 C   0  0
    5.7957  -12.1917    0.0000 C   0  0
    1.6333  -13.2708    0.0000 C   0  0
    1.6333  -14.0875    0.0000 C   0  0
    2.3412  -14.4958    0.0000 C   0  0
    2.3412  -12.8624    0.0000 C   0  0
    3.0490  -13.2708    0.0000 C   0  0
    3.0499  -14.0881    0.0000 C   0  0
    3.8270  -14.3382    0.0000 N   0  0
    3.8255  -13.0148    0.0000 C   0  0  1  0  0  0
    4.3111  -13.6799    0.0000 C   0  0  2  0  0  0
    4.3066  -12.3505    0.0000 C   0  0  2  0  0  0
    4.9208  -10.4833    0.0000 C   0  0
    5.6292  -10.8833    0.0000 C   0  0
    6.3333  -10.4791    0.0000 N   0  0
    7.0375  -10.8791    0.0000 C   0  0
    6.3291   -9.6625    0.0000 C   0  0
    4.6416  -13.0124    0.0000 C   0  0
    4.7125  -14.3791    0.0000 N   0  0
    5.5000  -14.1666    0.0000 C   0  0
    4.7083  -15.2000    0.0000 C   0  0
    7.2041  -13.8291    0.0000 C   0  0
    5.3792  -11.4833    0.0000 C   0  0
    6.3708  -11.6125    0.0000 C   0  0
 20 19  1  0
 19 16  2  0
  9  5  1  0
  4  1  2  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 23 20  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
 23 24  1  0
 24 11  1  0
 10 25  1  0
 25 23  1  0
 25  8  1  6
  5  4  1  0
  9 26  1  0
 10 11  1  0
 26 27  1  0
 11 12  1  6
 27 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
 14 15  1  0
 23 31  1  1
 10 15  1  1
 24 32  1  1
  5  6  2  0
 32 33  1  0
 31 33  1  0
  6  7  1  0
 32 34  1  0
  7  8  1  0
 13 35  1  0
  8  9  2  0
 16 17  1  0
 15 36  1  0
 17 18  2  0
 15 37  1  0
 18 21  1  0
M  END
> <Source_Id>
C09043

> <Synonyms>
Auricularine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Auricularine

> <Canonical_Smiles>
CN(C)CCc1c([nH]c2ccccc12)[C@@H]3[C@@H]4[C@H](C=C(C)CC4(C)C)[C@]56Nc7ccccc7[C@]35CCN6C

> <MMDid>
6046

> <Molecular_Formula>
C33H42N4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.340946

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.3931   -0.2414    0.0000 C   0  0
   -0.4138    0.5793    0.0000 C   0  0
    0.3241   -0.6345    0.0000 C   0  0
   -1.1035   -0.6759    0.0000 C   0  0
    0.2862    1.0103    0.0000 C   0  0
   -1.1448    0.9793    0.0000 C   0  0
    1.0276   -0.2069    0.0000 C   0  0
    0.3483   -1.4655    0.0000 O   0  0
   -1.8310   -0.2862    0.0000 C   0  0
   -1.0793   -1.5069    0.0000 O   0  0
    1.0069    0.6138    0.0000 C   0  0
   -1.8517    0.5448    0.0000 C   0  0
    1.7448   -0.5966    0.0000 C   0  0
   -2.5379   -0.7207    0.0000 C   0  0
    1.7103    1.0414    0.0000 O   0  0
   -2.5793    0.9414    0.0000 O   0  0
    2.4448   -0.1759    0.0000 C   0  0
    1.7621   -1.4276    0.0000 O   0  0
    2.4276    0.6448    0.0000 C   0  0
   -3.2897    0.5069    0.0000 C   0  0
    3.1379    1.0759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
  7 11  1  0
  9 12  1  0
 17 19  2  0
M  END
> <Source_Id>
C09044

> <Synonyms>
Quinquangulin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinquangulin

> <Canonical_Smiles>
COc1cc2cc3OC(=CC(=O)c3c(O)c2c(O)c1C)C

> <MMDid>
6047

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    5.0416  -11.3998    0.0000 C   0  0  2  0  0  0
    5.7460  -10.9886    0.0000 C   0  0  2  0  0  0
    5.0450  -12.2084    0.0000 C   0  0
    3.6478  -11.3998    0.0000 C   0  0
    4.5262  -10.7341    0.0000 C   0  0
    6.4498  -11.3963    0.0000 C   0  0  2  0  0  0
    5.7391  -10.1696    0.0000 N   0  0
    5.7529  -12.6127    0.0000 C   0  0
    4.3447  -12.6127    0.0000 N   0  0
    3.6478  -12.2084    0.0000 C   0  0
    2.9476  -10.9989    0.0000 C   0  0
    4.9374  -10.1207    0.0000 C   0  0
    6.4567  -12.2119    0.0000 C   0  0
    7.1569  -10.9817    0.0000 C   0  0
    7.1362  -11.7903    0.0000 C   0  0  2  0  0  0
    6.4463   -9.7584    0.0000 C   0  0
    2.9476  -12.6162    0.0000 C   0  0
    2.2576  -11.3998    0.0000 C   0  0
    7.1603  -10.1627    0.0000 C   0  0
    7.8262  -11.3929    0.0000 C   0  0
    2.2576  -12.2084    0.0000 C   0  0
    7.8709   -9.7458    0.0000 O   0  0
    7.1292  -12.6125    0.0000 O   0  0
    5.7500  -13.4333    0.0000 C   0  0
    5.0375  -13.8416    0.0000 O   0  0
    6.4625  -13.8416    0.0000 O   0  0
    6.4584  -14.6666    0.0000 C   0  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  6 15  1  0
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
 19 22  2  0
  1  2  1  0
 15 23  1  6
  1  3  1  0
  8 24  1  0
  1  4  1  0
 24 25  2  0
  1  5  1  1
 24 26  1  0
  2  6  1  0
 26 27  1  0
M  END
> <Source_Id>
C09045

> <Synonyms>
Baloxine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baloxine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5CC(=O)C[C@](C1)([C@H](C)O)[C@@H]45

> <MMDid>
6048

> <Molecular_Formula>
C21H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.173608

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    2.5669  -10.7439    0.0000 C   0  0
    2.5644  -11.5647    0.0000 C   0  0
    3.2752  -11.9794    0.0000 C   0  0
    3.2801  -10.3335    0.0000 C   0  0
    3.9950  -10.7482    0.0000 C   0  0
    3.9926  -11.5690    0.0000 C   0  0
    1.8639  -10.3376    0.0000 O   0  0
    5.9572   -9.6936    0.0000 C   0  0
    5.1330   -9.7609    0.0000 C   0  0
    6.4239  -10.3709    0.0000 N   0  3
    6.0671  -11.1141    0.0000 C   0  0
    6.5327  -11.7887    0.0000 C   0  0
    7.2463  -10.3064    0.0000 C   0  0
    7.7077  -10.9809    0.0000 C   0  0  2  0  0  0
    7.3552  -11.7244    0.0000 C   0  0  1  0  0  0
    7.8174  -12.4009    0.0000 C   0  0
    8.6321  -12.3423    0.0000 C   0  0
    8.9929  -11.5989    0.0000 O   0  0
    8.5265  -10.9223    0.0000 C   0  0  1  0  0  0
    8.8929  -10.1368    0.0000 C   0  0
    7.4369  -13.1762    0.0000 C   0  0
    7.9281  -13.8860    0.0000 O   0  0
    5.2469  -11.1817    0.0000 C   0  0
    4.7771  -10.5111    0.0000 C   0  0
    4.7548  -11.8360    0.0000 N   0  5
    7.4833  -14.6333    0.0000 C   0  0
    6.5667  -13.1708    0.0000 O   0  0
    1.1417  -10.7458    0.0000 C   0  0
    1.8458  -11.9750    0.0000 O   0  0
    1.1333  -11.5583    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
 23 11  1  0
 10  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  8  9  2  0
 19 20  1  6
  9 24  1  0
 16 21  1  0
  3  6  1  0
 21 22  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
 23 24  2  0
 24  5  1  0
  6 25  1  0
 25 23  1  0
 10 11  2  0
 22 26  1  0
 11 12  1  0
 21 27  2  0
 15 12  1  1
  7 28  1  0
 14 13  1  1
 13 10  1  0
  2 29  1  0
  1  7  1  0
 29 30  1  0
M  CHG  2  10   1  25  -1
M  END
> <Source_Id>
C09046

> <Synonyms>
Bleekerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bleekerine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c5cc(OC)c(OC)cc5[n-]c4c3C[C@H]12

> <MMDid>
6049

> <Molecular_Formula>
C23H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.168523

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.5414   -0.2517    0.0000 C   0  0
   -0.5103    0.5793    0.0000 C   0  0
    0.1552   -0.6862    0.0000 C   0  0
   -1.2793   -0.6345    0.0000 C   0  0
    0.2172    0.9690    0.0000 C   0  0
   -1.2138    1.0241    0.0000 C   0  0
    0.8828   -0.3000    0.0000 C   0  0
    0.1276   -1.5138    0.0000 O   0  0
   -1.9793   -0.1931    0.0000 C   0  0
   -1.3103   -1.4621    0.0000 O   0  0
    0.9207    0.5241    0.0000 C   0  0
   -1.9483    0.6345    0.0000 C   0  0
    1.5793   -0.7414    0.0000 C   0  0
    1.6517    0.9034    0.0000 O   0  0
   -2.6517    1.0793    0.0000 O   0  0
    2.3138   -0.3586    0.0000 C   0  0
    1.5448   -1.5724    0.0000 O   0  0
    2.3483    0.4655    0.0000 C   0  0
   -3.3862    0.6897    0.0000 C   0  0
    3.0828    0.8448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
  7 11  2  0
  9 12  1  0
 16 18  2  0
M  END
> <Source_Id>
C09047

> <Synonyms>
Rubrofusarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rubrofusarin

> <Canonical_Smiles>
COc1cc(O)c2c(O)c3C(=O)C=C(C)Oc3cc2c1

> <MMDid>
6050

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    0.7759   -0.2517    0.0000 C   0  0
    0.0793   -0.6793    0.0000 C   0  0
    0.7552    0.5621    0.0000 C   0  0
    1.4897   -0.6379    0.0000 C   0  0
   -0.6345   -0.2931    0.0000 C   0  0
    0.1000   -1.4931    0.0000 O   0  0
    0.0345    0.9517    0.0000 C   0  0
    1.4483    0.9862    0.0000 O   0  0
    2.1793   -0.2138    0.0000 C   0  0
    1.5103   -1.4552    0.0000 O   0  0
   -0.6621    0.5241    0.0000 C   0  0
   -1.3276   -0.7138    0.0000 C   0  0
   -0.5897   -1.9138    0.0000 C   0  0
    0.0103    1.7690    0.0000 C   0  0
    2.1621    0.5966    0.0000 C   0  0
   -1.3793    0.9138    0.0000 O   0  0
   -1.3035   -1.5276    0.0000 C   0  0
   -1.1724   -2.6655    0.0000 C   0  0
   -0.0276   -2.7069    0.0000 C   0  0
   -0.7034    2.1552    0.0000 C   0  0
    2.8552    1.0172    0.0000 C   0  0
   -1.4034    1.7310    0.0000 C   0  0
   -2.1138    2.1172    0.0000 C   0  0
   -2.0793    1.2345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 13 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
  7 11  2  0
  9 15  2  0
 13 17  1  0
 20 22  1  0
M  END
> <Source_Id>
C09048

> <Synonyms>
Spathelia bischromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spathelia bischromene

> <Canonical_Smiles>
CC1=CC(=O)c2c(O1)c3C=CC(C)(C)Oc3c4C=CC(C)(C)Oc24

> <MMDid>
6051

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    0.3793   -0.1379    0.0000 C   0  0
   -0.3345   -0.5621    0.0000 C   0  0
    0.3759    0.6828    0.0000 C   0  0
    1.0931   -0.5448    0.0000 C   0  0
   -1.0517   -0.1586    0.0000 C   0  0
   -0.3241   -1.3897    0.0000 O   0  0
   -0.3483    1.0966    0.0000 C   0  0
    1.0862    1.1000    0.0000 O   0  0
    1.8069   -0.1310    0.0000 C   0  0
    1.0966   -1.3759    0.0000 O   0  0
   -1.0552    0.6690    0.0000 C   0  0
   -1.8379   -0.4138    0.0000 C   0  0
   -1.0345   -1.8172    0.0000 C   0  0
    1.8035    0.6897    0.0000 C   0  0
   -1.8448    0.9241    0.0000 O   0  0
   -2.3276    0.2517    0.0000 C   0  0
    2.5172    1.1103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  1  0
  7 11  2  0
  9 14  2  0
 15 16  1  0
M  END
> <Source_Id>
C09049
LMPK13110003

> <Synonyms>
Visnagin
LMPK13110003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Visnagin

> <Canonical_Smiles>
COc1c2C(=O)C=C(C)Oc2cc3occc13

> <MMDid>
6052

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910582D

 42 50  0  0  1  0            999 V2000
   17.2581  -14.1535    0.0000 C   0  0  1  0  0  0
   17.6868  -13.5781    0.0000 C   0  0  2  0  0  0
   17.8340  -14.6165    0.0000 C   0  0
   18.3553  -14.0043    0.0000 C   0  0  2  0  0  0
   18.8332  -13.5028    0.0000 C   0  0  2  0  0  0
   19.4500  -13.9726    0.0000 C   0  0
   19.0694  -12.7095    0.0000 C   0  0
   16.8635  -17.5948    0.0000 C   0  0
   16.8418  -16.7307    0.0000 C   0  0
   16.1394  -16.3169    0.0000 C   0  0
   16.1911  -18.0494    0.0000 C   0  0
   15.4886  -17.6439    0.0000 C   0  0
   15.4670  -16.7756    0.0000 C   0  0
   14.7290  -16.5061    0.0000 N   0  0
   14.2687  -17.2169    0.0000 C   0  0
   13.5243  -17.1377    0.0000 C   0  0  2  0  0  0
   13.0467  -17.8355    0.0000 N   0  0
   13.3549  -18.6332    0.0000 C   0  0
   14.1867  -18.6915    0.0000 C   0  0
   13.6809  -15.6449    0.0000 C   0  0
   13.2042  -16.3393    0.0000 C   0  0
   14.4667  -15.7459    0.0000 C   0  0  2  0  0  0
   14.6192  -18.0417    0.0000 C   0  0
   15.4487  -13.7348    0.0000 C   0  0
   16.1246  -14.6843    0.0000 N   0  0
   15.4495  -14.4506    0.0000 C   0  0
   14.8260  -13.3752    0.0000 C   0  0
   14.8260  -14.8144    0.0000 C   0  0
   14.2086  -13.7348    0.0000 C   0  0
   14.2086  -14.4506    0.0000 C   0  0
   13.5917  -14.8084    0.0000 O   0  0
   16.5448  -14.1055    0.0000 C   0  0
   16.1371  -13.5243    0.0000 C   0  0
   16.3371  -12.8338    0.0000 C   0  0
   16.9977  -12.5617    0.0000 C   0  0
   17.6201  -12.9082    0.0000 N   0  0
   18.1375  -11.9417    0.0000 C   0  0
   17.0501  -14.9125    0.0000 C   0  0
   17.6083  -15.4708    0.0000 O   0  0
   17.4001  -16.2375    0.0000 C   0  0
   16.2834  -15.1167    0.0000 O   0  0
   19.8763  -12.5192    0.0000 C   0  0
  3  4  1  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 33 24  1  0
 32 25  1  0
 24 26  2  0
 24 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 25 26  1  0
 29 30  1  0
 19 23  1  0
 30 31  1  0
 12 13  2  0
 32 33  2  0
  8  9  1  0
 33 34  1  0
 32  1  1  0
 20 21  1  0
 34 35  1  0
 21 16  1  0
 35 36  1  0
  2 36  1  1
 22 20  1  0
 14 22  1  0
 13 14  1  0
 15 23  2  0
 23 12  1  0
 14 15  1  0
 36 37  1  1
  9 10  2  0
 10 13  1  0
  1 38  1  6
 12 11  1  0
 38 39  1  0
 11  8  2  0
 39 40  1  0
 15 16  1  0
 38 41  2  0
 22 28  1  6
  4 37  1  1
  4  6  1  0
  7 42  1  0
  5  7  1  1
M  END
> <Source_Id>
C09050

> <Synonyms>
Bonafousine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bonafousine

> <Canonical_Smiles>
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5c([C@H]6CC[C@H]7NCCc8c7n6c9ccccc89)c(O)ccc45)[C@](C2)([C@H]13)C(=O)OC

> <MMDid>
6053

> <Molecular_Formula>
C35H40N4O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.310041

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    5.1013  -11.7536    0.0000 C   0  0  2  0  0  0
    5.5806  -11.0742    0.0000 C   0  0  2  0  0  0
    4.2806  -11.7501    0.0000 C   0  0
    5.5978  -12.4191    0.0000 N   0  0
    6.3737  -11.3260    0.0000 C   0  0
    5.1703  -10.3570    0.0000 C   0  0
    5.9909  -10.3536    0.0000 C   0  0
    3.8668  -12.4674    0.0000 C   0  0
    3.8599  -11.0294    0.0000 O   0  0
    6.3841  -12.1536    0.0000 C   0  0  1  0  0  0
    4.3461  -10.3570    0.0000 C   0  0
    3.0840  -12.7191    0.0000 C   0  0
    4.3530  -13.1363    0.0000 C   0  0
    7.0530  -12.6294    0.0000 C   0  0
    3.0806  -13.5467    0.0000 C   0  0
    2.3668  -12.3087    0.0000 C   0  0
    3.8668  -13.8053    0.0000 N   0  0
    7.8047  -12.2880    0.0000 C   0  0
    2.3668  -13.9674    0.0000 C   0  0
    1.6496  -12.7191    0.0000 C   0  0
    8.4806  -12.7605    0.0000 C   0  0
    7.8013  -11.4570    0.0000 C   0  0
    1.6496  -13.5501    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  2  0
  4 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  2  0
 10 14  1  1
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
  5 10  1  0
 15 17  1  0
 20 23  1  0
M  END
> <Source_Id>
C09051

> <Synonyms>
Borrecapine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Borrecapine

> <Canonical_Smiles>
CC(=C[C@@H]1C[C@](C)(C=C)[C@@H](N1)C(=O)c2c[nH]c3ccccc23)C

> <MMDid>
6054

> <Molecular_Formula>
C20H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.188863

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    5.8091  -11.7612    0.0000 C   0  0  1  0  0  0
    6.2884  -11.0819    0.0000 C   0  0  2  0  0  0
    4.9918  -11.7578    0.0000 C   0  0
    6.3056  -12.4233    0.0000 N   0  0
    7.0815  -11.3302    0.0000 C   0  0
    5.8780  -10.3612    0.0000 C   0  0
    6.6953  -10.3578    0.0000 C   0  0
    4.5815  -12.4716    0.0000 C   0  0
    4.5711  -11.0371    0.0000 O   0  0
    7.0918  -12.1578    0.0000 C   0  0
    5.0539  -10.3612    0.0000 C   0  0
    3.7987  -12.7233    0.0000 C   0  0
    5.0608  -13.1371    0.0000 C   0  0
    7.7573  -12.6336    0.0000 C   0  0
    3.7987  -13.5474    0.0000 C   0  0
    3.0884  -12.3095    0.0000 C   0  0
    4.5780  -13.8060    0.0000 N   0  0
    3.0884  -13.9681    0.0000 C   0  0
    2.3677  -12.7233    0.0000 C   0  0
    2.3677  -13.5509    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  2  0
  4 10  2  0
  6 11  2  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  5 10  1  0
 15 17  1  0
 19 20  1  0
M  END
> <Source_Id>
C09052

> <Synonyms>
Borreline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Borreline

> <Canonical_Smiles>
CC1=N[C@H](C(=O)c2c[nH]c3ccccc23)[C@](C)(C1)C=C

> <MMDid>
6055

> <Molecular_Formula>
C17H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.141913

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.3931    0.2931    0.0000 C   0  0
    0.3241   -0.1276    0.0000 C   0  0
   -1.1103   -0.1172    0.0000 C   0  0
   -0.3862    1.1241    0.0000 C   0  0
    0.3138   -0.9483    0.0000 C   0  0
    1.0448    0.2724    0.0000 C   0  0
   -1.1172   -0.9414    0.0000 C   0  0
   -1.8931    0.1448    0.0000 C   0  0
    0.3345    1.5345    0.0000 C   0  0
   -0.4069   -1.3621    0.0000 C   0  0
    1.0207   -1.3724    0.0000 O   0  0
    1.7517   -0.1448    0.0000 C   0  0
   -1.9035   -1.1931    0.0000 O   0  0
   -2.3862   -0.5207    0.0000 C   0  0
    0.3414    2.3655    0.0000 C   0  0
   -0.4103   -2.1931    0.0000 O   0  0
    1.7414   -0.9690    0.0000 C   0  0
    1.0621    2.7724    0.0000 C   0  0
   -0.3759    2.7828    0.0000 C   0  0
    2.4517   -1.3966    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 15 18  1  0
 15 19  1  0
 17 20  2  0
  7 10  2  0
 12 17  1  0
 13 14  1  0
M  END
> <Source_Id>
C09053

> <Synonyms>
Alloimperatorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alloimperatorin

> <Canonical_Smiles>
CC(=CCc1c2C=CC(=O)Oc2c(O)c3occc13)C

> <MMDid>
6056

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    5.0306  -12.4538    0.0000 C   0  0
    4.4892  -11.8538    0.0000 C   0  0
    5.8272  -12.2848    0.0000 C   0  0  3  0  0  0
    4.6272  -13.1538    0.0000 N   0  0
    3.7547  -12.1848    0.0000 C   0  0
    4.7478  -11.0710    0.0000 C   0  0
    6.0858  -11.5124    0.0000 N   0  0
    6.3892  -12.9193    0.0000 C   0  0
    3.7754  -12.9883    0.0000 C   0  0
    3.0340  -11.7917    0.0000 C   0  0
    5.5478  -10.9089    0.0000 C   0  0
    6.9237  -11.3365    0.0000 C   0  0
    7.2272  -12.7434    0.0000 C   0  0
    3.0754  -13.4158    0.0000 C   0  0
    2.3409  -12.2227    0.0000 C   0  0
    7.7892  -13.3848    0.0000 C   0  0
    7.6478  -11.9986    0.0000 C   0  0
    2.3616  -13.0296    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  4
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
  5  9  2  0
  7 11  1  0
 15 18  1  0
M  END
> <Source_Id>
C09054

> <Synonyms>
Borrerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Borrerine

> <Canonical_Smiles>
CN1CCc2c([nH]c3ccccc23)C1C=C(C)C

> <MMDid>
6057

> <Molecular_Formula>
C16H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.162648

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
   11.6034  -16.5530    0.0000 C   0  0  1  0  0  0
   12.3122  -16.1380    0.0000 C   0  0
   12.1365  -15.3356    0.0000 O   0  0
   11.3191  -15.2549    0.0000 C   0  0  1  0  0  0
   10.9896  -16.0072    0.0000 C   0  0
   10.8792  -17.7961    0.0000 C   0  0  1  0  0  0
   10.1654  -18.2099    0.0000 C   0  0  2  0  0  0
   10.8826  -16.9651    0.0000 C   0  0  2  0  0  0
   11.5964  -18.2099    0.0000 C   0  0  2  0  0  0
   10.8723  -18.6203    0.0000 C   0  0
    9.7482  -18.9237    0.0000 C   0  0
   10.5792  -18.9272    0.0000 O   0  0
    9.4482  -17.7961    0.0000 C   0  0
   10.1689  -16.5513    0.0000 C   0  0
   12.3171  -17.8030    0.0000 C   0  0
   11.5895  -19.0341    0.0000 O   0  0
   11.2861  -19.3375    0.0000 O   0  0
    9.4482  -16.9651    0.0000 C   0  0
   12.3206  -16.9720    0.0000 C   0  0  1  0  0  0
   12.2999  -19.4513    0.0000 C   0  0
   10.8758  -20.0547    0.0000 C   0  0
   13.0413  -16.5582    0.0000 C   0  0
   12.2930  -20.2789    0.0000 C   0  0
   13.0171  -19.0478    0.0000 O   0  0
   11.2861  -20.7651    0.0000 C   0  0
   10.0482  -20.0547    0.0000 O   0  0
   11.7178  -13.1514    0.0000 O   0  0
   10.8921  -13.1582    0.0000 C   0  0
   10.6432  -13.9455    0.0000 C   0  0
   11.9793  -13.9348    0.0000 C   0  0
   11.3134  -14.4309    0.0000 C   0  0
   13.0287  -18.2204    0.0000 O   0  0
   13.0208  -15.7208    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  6 10  1  6
  7 11  1  1
  7 12  1  6
  7 13  1  0
  8  1  1  0
  8 14  1  6
  9 15  1  0
  9 16  1  6
 10 17  1  0
 13 18  1  0
  1 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  6
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  2  0
 11 12  1  0
 14 18  1  0
 15 19  1  0
  4 31  1  1
  4  5  1  0
  1  5  1  1
 30 27  1  0
 27 28  1  0
 28 29  2  0
 29 31  1  0
  1  2  1  6
  2  3  1  0
 30 31  2  0
  3  4  1  0
 15 32  2  0
  6  7  1  0
  2 33  2  0
M  END
> <Source_Id>
C09055

> <Synonyms>
6-Acetylpicropolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Acetylpicropolin

> <Canonical_Smiles>
C[C@@H]1C(=O)[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]14C[C@H](OC4=O)c5cocc5

> <MMDid>
6058

> <Molecular_Formula>
C24H28O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.173335

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   -2.2750   -9.1750    0.0000 C   0  0
   -2.2750  -10.0042    0.0000 C   0  0
   -1.5546  -10.4167    0.0000 C   0  0
   -1.5546   -8.7583    0.0000 C   0  0
   -0.8385   -9.1750    0.0000 C   0  0
   -0.8420  -10.0042    0.0000 C   0  0
   -0.1251  -10.4197    0.0000 O   0  0
    0.5953  -10.0103    0.0000 C   0  0
    0.5988   -9.1811    0.0000 C   0  0
   -0.1181   -8.7614    0.0000 C   0  0
    1.3192   -8.7675    0.0000 C   0  0
    2.0360   -9.1872    0.0000 C   0  0
    2.7564   -8.7736    0.0000 C   0  0
    3.4691   -9.1933    0.0000 C   0  0
    4.1895   -8.7797    0.0000 C   0  0
    4.9064   -9.1994    0.0000 C   0  0
    5.6268   -8.7858    0.0000 C   0  0
    6.3437   -9.2055    0.0000 C   0  0
    7.0641   -8.7919    0.0000 C   0  0
    7.7809   -9.2116    0.0000 C   0  0
    8.5013   -8.7980    0.0000 C   0  0
    9.2140   -9.2177    0.0000 C   0  0
    8.5048   -7.9689    0.0000 C   0  0
    2.7600   -7.9444    0.0000 C   0  0
    5.6303   -7.9566    0.0000 C   0  0
   -2.9893  -10.4170    0.0000 O   0  0
   -0.1146   -7.9322    0.0000 O   0  0
    1.3121  -10.4258    0.0000 O   0  0
  3  6  1  0
 13 14  1  0
  5  4  1  0
 14 15  1  0
  4  1  2  0
 15 16  1  0
  5  6  2  0
 16 17  2  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 21 23  1  0
  9 11  1  0
 13 24  1  0
  1  2  1  0
 17 25  1  0
 11 12  1  0
  2 26  1  0
  2  3  2  0
 10 27  1  0
 12 13  2  0
  8 28  2  0
M  END
> <Source_Id>
C09056

> <Synonyms>
Ammoresinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ammoresinol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC1=C(O)c2ccc(O)cc2OC1=O)\C)\C)C

> <MMDid>
6059

> <Molecular_Formula>
C24H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.21441

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.7931    0.0931    0.0000 C   0  0  2  0  0  0
   -1.7931    0.9241    0.0000 C   0  0
   -1.1379   -0.4172    0.0000 C   0  0  1  0  0  0
   -2.5828   -0.1655    0.0000 C   0  0
   -2.5828    1.1828    0.0000 C   0  0
   -1.1586    1.4414    0.0000 C   0  0
   -0.3310   -0.2241    0.0000 C   0  0  1  0  0  0
   -1.1448   -1.2414    0.0000 O   0  0
   -3.0690    0.5103    0.0000 C   0  0
   -2.8414   -0.9483    0.0000 C   0  0
   -0.3448    1.2655    0.0000 C   0  0
   -1.1655    2.2724    0.0000 C   0  0
    0.0241    0.5276    0.0000 C   0  0
    0.3862   -0.6310    0.0000 C   0  0  1  0  0  0
    1.1035   -0.2172    0.0000 C   0  0
    0.3828   -1.4586    0.0000 C   0  0
    1.8172   -0.6276    0.0000 C   0  0
    2.5310   -0.2138    0.0000 C   0  0
    3.2483   -0.6207    0.0000 C   0  0
    3.2414    0.2069    0.0000 O   0  0
    3.9655   -0.2103    0.0000 C   0  0
    3.2448   -1.4517    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  4 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  1
  7 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
  5  9  1  0
 11 13  1  0
 19 20  1  0
M  END
> <Source_Id>
C09057

> <Synonyms>
Acutilol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acutilol A

> <Canonical_Smiles>
C[C@H](CCC1OC1(C)C)[C@@H]2CCC(=C3CC=C(C)[C@H]3[C@@H]2O)C

> <MMDid>
6060

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   -0.2000   -0.5586    0.0000 C   0  0  1  0  0  0
   -0.9138   -0.9724    0.0000 C   0  0  2  0  0  0
   -0.1966    0.2724    0.0000 C   0  0  1  0  0  0
    0.5172   -0.9724    0.0000 C   0  0  2  0  0  0
   -0.2069   -1.3828    0.0000 C   0  0
   -1.3310   -1.6862    0.0000 C   0  0
   -0.5000   -1.6897    0.0000 O   0  0
   -1.6310   -0.5586    0.0000 C   0  0
    0.5241    0.6862    0.0000 C   0  0  2  0  0  0
   -0.9103    0.6862    0.0000 C   0  0
    1.2379   -0.5655    0.0000 C   0  0
    0.5103   -1.7966    0.0000 O   0  0
    0.2069   -2.1000    0.0000 O   0  0
   -1.6310    0.2724    0.0000 C   0  0
    1.2414    0.2655    0.0000 C   0  0  1  0  0  0
    0.1000    1.4069    0.0000 C   0  0
    0.9310    1.4069    0.0000 C   0  0
    1.2207   -2.2138    0.0000 C   0  0
   -0.2034   -2.8172    0.0000 C   0  0
    1.9621    0.6793    0.0000 C   0  0
    0.5138    2.1241    0.0000 C   0  0
    1.2138   -3.0414    0.0000 C   0  0
    1.9379   -1.8103    0.0000 O   0  0
    0.2069   -3.5276    0.0000 C   0  0
   -1.0310   -2.8172    0.0000 O   0  0
    0.0931    2.8448    0.0000 C   0  0
   -0.7345    2.8000    0.0000 C   0  0
    0.3069    3.6448    0.0000 C   0  0
   -1.0310    3.5724    0.0000 C   0  0
   -0.3862    4.0862    0.0000 O   0  0
   -1.8310    3.7828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  1
  2  7  1  6
  2  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  1  6
  5 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  1
  9 17  1  6
 12 18  1  0
 13 19  1  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 19 25  2  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
  6  7  1  0
 10 14  1  0
 11 15  1  0
 29 30  1  0
M  END
> <Source_Id>
C09058

> <Synonyms>
Ajugarin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ajugarin I

> <Canonical_Smiles>
C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]1(C)CCC4=CC(=O)OC4

> <MMDid>
6061

> <Molecular_Formula>
C24H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.230455

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    6.1402  -13.5435    0.0000 C   0  0  1  0  0  0
    6.3575  -14.3401    0.0000 C   0  0
    6.8333  -13.0953    0.0000 O   0  0
    7.1782  -14.3849    0.0000 C   0  0
    7.4747  -13.6159    0.0000 C   0  0
    7.6299  -15.0815    0.0000 C   0  0
    8.2747  -13.4022    0.0000 O   0  0
    3.4464  -11.4659    0.0000 C   0  0  1  0  0  0
    3.9326  -12.1384    0.0000 C   0  0  1  0  0  0
    2.6602  -11.7108    0.0000 C   0  0  3  0  0  0
    3.9395  -10.7970    0.0000 O   0  0
    4.7223  -11.8866    0.0000 C   0  0
    3.4361  -12.8039    0.0000 C   0  0
    2.6499  -12.5349    0.0000 C   0  0
    1.9430  -11.2935    0.0000 C   0  0
    2.6464  -10.8797    0.0000 O   0  0
    4.7258  -11.0591    0.0000 C   0  0
    5.4361  -12.3004    0.0000 C   0  0
    1.9430  -12.9522    0.0000 C   0  0
    1.2223  -11.7073    0.0000 C   0  0
    1.7189  -10.4901    0.0000 C   0  0
    1.1085  -11.2935    0.0000 C   0  0
    5.3982  -10.5728    0.0000 O   0  0
    1.2223  -12.5349    0.0000 C   0  0
    5.4292  -13.1250    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  4  5  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
  9 13  1  1
 10 14  1  0
 10 15  1  0
 10 16  1  4
 11 17  1  0
 12 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 15 22  1  0
 17 23  2  0
 19 24  1  0
 12 17  1  0
 13 14  2  0
 20 24  1  0
  1  2  1  0
 18 25  1  0
  1 25  1  6
M  END
> <Source_Id>
C09059

> <Synonyms>
Alectrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alectrol

> <Canonical_Smiles>
CC1=C[C@H](O\C=C\2/[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O

> <MMDid>
6062

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
    0.3000   -3.2542    0.0000 C   0  0
    1.0162   -2.8417    0.0000 C   0  0
    1.7282   -3.2542    0.0000 C   0  0
    1.7247   -4.0792    0.0000 C   0  0
    2.4374   -4.4947    0.0000 O   0  0
    3.1536   -4.0853    0.0000 C   0  0
    3.1571   -3.2603    0.0000 C   0  0
    2.4444   -2.8447    0.0000 C   0  0
    1.0162   -4.4917    0.0000 C   0  0
    0.2998   -4.0762    0.0000 C   0  0
   -0.3168   -4.6292    0.0000 O   0  0
    0.0187   -5.3863    0.0000 C   0  0
    0.8425   -5.3014    0.0000 C   0  0
    3.8663   -4.5008    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1 10  1  0
  9  4  1  0
  3  2  1  0
  2  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  4  2  0
  6 14  2  0
M  END
> <Source_Id>
C09060

> <Synonyms>
Angelicin
 Isopsoralen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angelicin

> <Canonical_Smiles>
O=C1Oc2c(C=C1)ccc3occc23

> <MMDid>
6063

> <Molecular_Formula>
C11H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.031695

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   14.6574  -12.9292    0.0000 C   0  0
   14.6549  -13.7084    0.0000 C   0  0
   15.3324  -14.1063    0.0000 C   0  0  1  0  0  0
   13.3042  -12.9292    0.0000 C   0  0
   13.3042  -13.7084    0.0000 C   0  0
   13.9829  -14.1000    0.0000 C   0  0
   13.9829  -12.5375    0.0000 C   0  0
   16.0064  -12.9334    0.0000 C   0  0  2  0  0  0
   16.0038  -13.7125    0.0000 C   0  0  2  0  0  0
   16.6773  -14.1100    0.0000 C   0  0
   17.3534  -13.7243    0.0000 C   0  0  1  0  0  0
   17.3602  -12.9452    0.0000 C   0  0
   16.6867  -12.5477    0.0000 C   0  0
   15.3332  -14.8896    0.0000 C   0  0
   14.6566  -15.2778    0.0000 O   0  0
   16.0106  -15.2764    0.0000 O   0  0
   13.9845  -14.8834    0.0000 C   0  0
   15.9958  -14.4917    0.0000 C   0  0
   17.3500  -14.5042    0.0000 C   0  0
   17.8948  -15.0594    0.0000 C   0  0
   18.0250  -14.1125    0.0000 O   0  0
  4  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  1
  5  6  2  0
  6  2  1  0
  3 14  1  1
  1  7  1  0
 14 15  1  0
  7  4  2  0
 14 16  2  0
  8  1  1  0
  6 17  1  0
  9 18  1  1
  1  2  2  0
 11 19  1  1
 18 19  1  0
  2  3  1  0
 19 20  2  0
  3  9  1  0
 11 21  1  0
M  END
> <Source_Id>
C09061

> <Synonyms>
Allogibberic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allogibberic acid

> <Canonical_Smiles>
Cc1cccc2[C@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@@H](C(=O)O)c12

> <MMDid>
6064

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.141245

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   15.0028  -14.6562    0.0000 C   0  0  1  0  0  0
   15.0004  -15.4396    0.0000 C   0  0  2  0  0  0
   15.6778  -15.8333    0.0000 C   0  0  1  0  0  0
   13.6542  -14.6541    0.0000 C   0  0
   13.6542  -15.4375    0.0000 C   0  0  1  0  0  0
   14.3329  -15.8250    0.0000 C   0  0  1  0  0  0
   14.3329  -14.2625    0.0000 C   0  0
   16.3560  -14.6604    0.0000 C   0  0  2  0  0  0
   16.3497  -15.4414    0.0000 C   0  0
   17.0215  -15.8332    0.0000 C   0  0
   17.6995  -15.4482    0.0000 C   0  0  2  0  0  0
   17.7058  -14.6714    0.0000 C   0  0
   17.0341  -14.2713    0.0000 C   0  0  2  0  0  0
   17.0405  -13.4921    0.0000 O   0  0
   15.6795  -16.6167    0.0000 C   0  0
   12.9774  -15.8254    0.0000 O   0  0
   17.1334  -14.6583    0.0000 C   0  0
   16.9167  -15.4458    0.0000 C   0  0
   14.9959  -13.8709    0.0000 O   0  0
   13.9333  -15.1458    0.0000 C   0  0
   14.5875  -15.1042    0.0000 O   0  0
   15.0034  -17.0098    0.0000 O   0  0
   16.3583  -17.0083    0.0000 O   0  0
   18.3818  -14.2811    0.0000 C   0  0
   14.3305  -16.6182    0.0000 C   0  0
   15.0043  -17.7905    0.0000 C   0  0
 13  8  1  0
  5  6  1  0
 13 14  1  1
  2  6  1  6
  3 15  1  1
  1  7  1  0
  7  4  1  0
  5 16  1  1
  8  1  1  0
  8 17  1  6
 11 18  1  6
 17 18  1  0
  1  2  1  0
  1 19  1  6
  2  3  1  0
  6 20  1  6
 20 19  1  0
  3  9  1  0
 20 21  2  0
  4  5  1  0
  6 25  1  0
  8  9  1  0
 15 22  1  0
  9 10  2  0
 15 23  2  0
 10 11  1  0
 11 12  1  0
 12 24  2  0
 12 13  1  0
 22 26  1  0
M  END
> <Source_Id>
C09062

> <Synonyms>
Antheridiogen-An

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antheridiogen-An

> <Canonical_Smiles>
COC(=O)[C@H]1[C@@H]2[C@@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@]45CC[C@H](C=C14)C(=C)[C@@H]5O

> <MMDid>
6065

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   16.4802  -13.7491    0.0000 C   0  0  1  0  0  0
   17.2587  -14.0016    0.0000 C   0  0  1  0  0  0
   16.3009  -12.9575    0.0000 C   0  0  2  0  0  0
   15.9629  -14.3836    0.0000 C   0  0
   16.7205  -14.4935    0.0000 C   0  0
   17.8581  -13.4430    0.0000 C   0  0  2  0  0  0
   17.5267  -15.0621    0.0000 O   0  0
   15.5671  -12.5919    0.0000 C   0  0
   16.9078  -12.4024    0.0000 C   0  0
   15.1429  -14.3767    0.0000 C   0  0  2  0  0  0
   18.0595  -14.1727    0.0000 C   0  0  1  0  0  0
   17.6863  -12.6471    0.0000 C   0  0
   17.1164  -15.7649    0.0000 C   0  0
   14.8368  -12.9403    0.0000 C   0  0  1  0  0  0
   15.5775  -11.7754    0.0000 C   0  0
   14.6367  -13.7284    0.0000 C   0  0  1  0  0  0
   15.1394  -15.1856    0.0000 O   0  0
   18.6366  -14.3407    0.0000 C   0  0
   18.1656  -14.8783    0.0000 O   0  0
   17.5302  -16.4709    0.0000 C   0  0
   16.2999  -15.7683    0.0000 O   0  0
   14.1402  -12.4982    0.0000 C   0  0
   13.8237  -13.7912    0.0000 C   0  0
   14.6298  -14.5415    0.0000 O   0  0
   17.1198  -17.1737    0.0000 C   0  0
   13.5168  -13.0292    0.0000 C   0  0  1  0  0  0
   13.8168  -14.6078    0.0000 C   0  0
   13.1099  -14.1905    0.0000 C   0  0
   12.7244  -12.8326    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
 10 16  1  0
 10 17  1  1
 11 18  1  1
 11 19  1  6
 13 20  1  0
 13 21  2  0
 14 22  1  1
 16 23  1  0
 16 24  1  1
 20 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 26 29  1  1
  6 11  1  1
  9 12  1  0
 14 16  1  0
 23 26  1  0
M  END
> <Source_Id>
C09063

> <Synonyms>
Asebotoxin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asebotoxin II

> <Canonical_Smiles>
CCC(=O)O[C@@H]1[C@H]2CC[C@H]3C(=C)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O

> <MMDid>
6066

> <Molecular_Formula>
C23H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.25119

$$$$

  SciTegic01210910582D

 50 52  0  0  1  0            999 V2000
    6.8864   -8.8917    0.0000 O   0  0
    7.5925   -8.4834    0.0000 C   0  0
    8.2986   -8.8917    0.0000 O   0  0
    7.5962   -7.4081    0.0000 C   0  0  1  0  0  0
    9.7099   -6.1888    0.0000 C   0  0  1  0  0  0
   10.4299   -4.9654    0.0000 C   0  0  1  0  0  0
   10.4125   -6.5958    0.0000 C   0  0  2  0  0  0
   11.1375   -5.3708    0.0000 C   0  0
   10.6222   -7.3896    0.0000 O   0  0
   11.9269   -5.1645    0.0000 C   0  0
    9.0113   -5.7757    0.0000 C   0  0  2  0  0  0
   10.4189   -5.7861    0.0000 C   0  0
    9.7099   -7.0046    0.0000 C   0  0
    8.2983   -6.1819    0.0000 C   0  0  1  0  0  0
    9.0182   -4.9599    0.0000 C   0  0
    9.0044   -7.4115    0.0000 C   0  0
    8.2948   -7.0018    0.0000 C   0  0  2  0  0  0
    7.5962   -5.7723    0.0000 C   0  0
    8.2914   -5.3626    0.0000 C   0  0
    9.7237   -4.5607    0.0000 C   0  0
    6.8874   -6.1819    0.0000 C   0  0  1  0  0  0
    6.8874   -7.0018    0.0000 C   0  0
    6.0986   -5.7348    0.0000 O   0  0
    5.3029   -6.1758    0.0000 C   0  0  1  0  0  0
    5.3029   -6.9949    0.0000 C   0  0  1  0  0  0
    4.5898   -5.7654    0.0000 O   0  0
    4.5932   -7.4046    0.0000 C   0  0  2  0  0  0
    5.9701   -7.4012    0.0000 O   0  0
    3.8844   -6.1750    0.0000 C   0  0  1  0  0  0
    3.8844   -6.9984    0.0000 C   0  0  1  0  0  0
    4.5967   -8.2204    0.0000 O   0  0
    5.9667   -8.2135    0.0000 C   0  0
    3.1754   -5.7654    0.0000 C   0  0
    3.1789   -7.4046    0.0000 O   0  0
    3.9016   -8.6439    0.0000 S   0  0
    5.2681   -8.6266    0.0000 C   0  0
    6.5964   -8.4947    0.0000 O   0  0
    3.1685   -4.9461    0.0000 O   0  0
    2.4734   -7.0018    0.0000 S   0  0
    3.2185   -9.0238    0.0000 O   0  0
    3.2725   -8.2889    0.0000 O   0  5
    4.6173   -9.0362    0.0000 O   0  0
    5.2784   -9.4424    0.0000 C   0  0
    1.7291   -6.6614    0.0000 O   0  5
    2.4699   -6.1819    0.0000 O   0  0
    2.4699   -7.8177    0.0000 O   0  0
    4.5723   -9.8589    0.0000 C   0  0
    5.9839   -9.8451    0.0000 C   0  0
    0.6792   -6.7458    0.0000 K   0  3
    2.1792   -8.9958    0.0000 K   0  3
  4  2  1  6
  8 10  2  0
  1  2  2  0
  5  7  1  1
  2  3  1  0
  6  8  1  1
  8  7  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
 11 14  1  0
 11 15  1  6
 12  6  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  6
 15 20  1  0
 17  4  1  0
 18 21  1  0
  4 22  1  0
 21 23  1  1
 24 23  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 27 30  1  0
 27 31  1  1
 28 32  1  0
 29 33  1  1
 30 34  1  6
 31 35  1  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 34 39  1  0
 35 40  2  0
 35 41  1  0
 35 42  2  0
 36 43  1  0
 39 44  1  0
 39 45  2  0
 39 46  2  0
 43 47  1  0
 43 48  1  0
  6 20  1  0
 17 16  1  6
 21 22  1  0
 29 30  1  0
  7  9  1  6
M  CHG  4  41  -1  44  -1  49   1  50   1
M  END
> <Source_Id>
C09064

> <Synonyms>
Atractyloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Atractyloside

> <Canonical_Smiles>
[K+].[K+].CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]

> <MMDid>
6067

> <Molecular_Formula>
C30H44K2O16S2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.1344958

$$$$

  SciTegic01210910582D

 40 44  0  0  0  0            999 V2000
   -0.4897    0.4621    0.0000 C   0  0  2  0  0  0
   -0.4276   -0.3379    0.0000 C   0  0  1  0  0  0
    0.2379    0.1172    0.0000 C   0  0
   -1.2069    0.8207    0.0000 C   0  0
    0.0759    1.0345    0.0000 O   0  0
   -1.1000   -0.7862    0.0000 C   0  0  2  0  0  0
    0.9241    0.5172    0.0000 C   0  0
    1.0069   -0.0897    0.0000 C   0  0
   -1.8759    0.3690    0.0000 C   0  0  2  0  0  0
    0.0724    1.8345    0.0000 C   0  0
   -0.9310   -1.5690    0.0000 C   0  0  1  0  0  0
   -1.8241   -0.4310    0.0000 C   0  0  2  0  0  0
   -2.5724    0.7759    0.0000 C   0  0
    0.7655    2.2345    0.0000 C   0  0
   -0.6241    2.2345    0.0000 O   0  0
   -1.4345   -2.1828    0.0000 C   0  0  2  0  0  0
   -0.6483   -2.3103    0.0000 O   0  0
   -2.5310   -0.7724    0.0000 C   0  0  1  0  0  0
   -1.8310   -1.2310    0.0000 O   0  0
    1.4552    1.8379    0.0000 C   0  0
   -2.2379   -2.1793    0.0000 C   0  0  2  0  0  0
   -1.4414   -2.9828    0.0000 C   0  0
   -2.7207   -1.5483    0.0000 C   0  0  2  0  0  0
   -3.2103   -0.3448    0.0000 C   0  0
    2.1483    2.2414    0.0000 C   0  0
   -2.2414   -2.9759    0.0000 O   0  0
   -0.7517   -3.3793    0.0000 O   0  0
   -3.5276   -1.6035    0.0000 C   0  0
   -2.7379   -2.3448    0.0000 O   0  0
   -3.8241   -0.8586    0.0000 C   0  0
    2.8345    1.8414    0.0000 C   0  0
   -3.9517   -2.2759    0.0000 O   0  0
   -4.6000   -0.6621    0.0000 C   0  0
    3.5310    2.2448    0.0000 C   0  0
    4.2172    1.8448    0.0000 C   0  0
    4.9103    2.2483    0.0000 C   0  0
    5.6000    1.8483    0.0000 C   0  0
    6.2931    2.2517    0.0000 C   0  0
    6.9828    1.8552    0.0000 C   0  0
    7.6759    2.2552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  9 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  1  6
 12 18  1  0
 12 19  1  6
 14 20  1  0
 16 21  1  0
 16 22  1  1
 18 23  1  0
 18 24  1  1
 20 25  1  0
 21 26  1  1
 22 27  1  0
 23 28  1  0
 23 29  1  1
 24 30  2  0
 25 31  1  0
 28 32  2  0
 30 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  2  3  1  1
  9 12  1  0
 16 17  1  0
 21 23  1  0
 28 30  1  0
M  END
> <Source_Id>
C09065

> <Synonyms>
Baliospermin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baliospermin

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H]([C@@H]4O[C@]4(CO)[C@@H](O)[C@@]5(O)[C@H]3C=C(C)C5=O)[C@@H]1C2(C)C

> <MMDid>
6068

> <Molecular_Formula>
C32H50O8

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.35057

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    5.4975  -11.9283    0.0000 C   0  0  2  0  0  0
    4.8113  -11.5214    0.0000 C   0  0  2  0  0  0
    6.1941  -11.5352    0.0000 C   0  0
    5.4975  -12.7249    0.0000 C   0  0
    4.1148  -11.9214    0.0000 C   0  0  1  0  0  0
    4.8182  -10.7214    0.0000 C   0  0
    6.2010  -10.7318    0.0000 C   0  0  1  0  0  0
    4.8044  -13.1214    0.0000 C   0  0
    4.1113  -12.7214    0.0000 C   0  0  2  0  0  0
    3.4251  -11.5214    0.0000 C   0  0
    4.1079  -11.1214    0.0000 C   0  0
    5.5113  -10.3283    0.0000 C   0  0
    2.7286  -11.9214    0.0000 C   0  0
    3.4255  -13.1171    0.0000 C   0  0
    2.7320  -12.7214    0.0000 C   0  0
    2.1414  -13.2586    0.0000 O   0  0
    2.4699  -13.9863    0.0000 C   0  0
    3.2634  -13.8989    0.0000 C   0  0
    6.2083  -12.3375    0.0000 C   0  0
    6.9125  -11.1417    0.0000 C   0  0  2  0  0  0
    7.6250  -10.7250    0.0000 C   0  0
    8.3375  -11.1375    0.0000 O   0  0
    7.6250  -11.5542    0.0000 O   0  0
  5 11  1  6
  6 12  1  0
  9 14  1  0
 10 13  1  0
  7 12  1  0
  9  8  1  6
 13 15  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  2  6  1  6
  1 19  1  1
  3  7  1  0
  7 20  1  1
 19 20  1  0
  4  8  1  0
 20 21  1  1
  5  9  1  0
 21 22  1  0
  5 10  1  0
 20 23  1  6
M  END
> <Source_Id>
C09066

> <Synonyms>
Cafestol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cafestol

> <Canonical_Smiles>
C[C@@]12CCc3occc3[C@H]1CC[C@@]45C[C@@H](CC[C@@H]24)[C@@](O)(CO)C5

> <MMDid>
6069

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    1.2586    0.9793    0.0000 C   0  0  1  0  0  0
    0.5483    1.4000    0.0000 C   0  0  2  0  0  0
    1.2621    1.8103    0.0000 O   0  0
    1.2552    0.1517    0.0000 C   0  0
    1.9759    1.4034    0.0000 C   0  0
   -0.1724    0.9931    0.0000 C   0  0
    0.5345   -0.2517    0.0000 C   0  0
    1.9724    2.2345    0.0000 C   0  0
    1.9724    0.5759    0.0000 C   0  0
    2.6931    0.9897    0.0000 O   0  0
   -0.1793    0.1655    0.0000 C   0  0
   -0.8828    1.4138    0.0000 O   0  0
    0.5345   -1.0793    0.0000 C   0  0
   -0.8966   -0.2448    0.0000 C   0  0  2  0  0  0
   -0.1862   -1.4931    0.0000 C   0  0
    1.2517   -1.5000    0.0000 O   0  0
   -0.9000   -1.0724    0.0000 C   0  0  1  0  0  0
   -1.6103    0.1690    0.0000 C   0  0
   -0.9034    0.5828    0.0000 C   0  0
   -1.6103   -1.4897    0.0000 C   0  0
   -2.3310   -0.2448    0.0000 C   0  0
   -2.3310   -1.0724    0.0000 C   0  0
   -1.2069   -2.2069    0.0000 C   0  0
   -2.0379   -2.2069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  0
 14 19  1  1
 17 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  0
  2  3  1  1
  7 11  2  0
 17 15  1  1
 21 22  1  0
M  END
> <Source_Id>
C09067

> <Synonyms>
Callicarpone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Callicarpone

> <Canonical_Smiles>
CC(C)(O)[C@]12CC3=C(C(=O)[C@H]1O2)[C@@]4(C)CCCC(C)(C)[C@@H]4CC3=O

> <MMDid>
6070

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   15.8411  -13.7530    0.0000 C   0  0  2  0  0  0
   15.8997  -14.5917    0.0000 C   0  0  1  0  0  0
   16.5970  -14.1185    0.0000 C   0  0  1  0  0  0
   15.0928  -13.3875    0.0000 C   0  0
   15.8342  -12.9212    0.0000 O   0  0
   15.2031  -15.0579    0.0000 C   0  0  1  0  0  0
   17.3150  -14.5331    0.0000 C   0  0
   17.3150  -13.6944    0.0000 C   0  0
   14.3956  -13.8496    0.0000 C   0  0  2  0  0  0
   16.5556  -12.4999    0.0000 C   0  0
   14.4507  -14.6848    0.0000 C   0  0  2  0  0  0
   15.3824  -15.8724    0.0000 C   0  0
   18.0363  -14.1116    0.0000 O   0  0
   13.6466  -13.4840    0.0000 C   0  0
   17.2770  -12.9178    0.0000 C   0  0
   16.5522  -11.6647    0.0000 O   0  0
   13.7672  -15.0613    0.0000 C   0  0  1  0  0  0
   14.4855  -15.4749    0.0000 O   0  0
   14.8542  -16.5103    0.0000 C   0  0
   18.7578  -14.5193    0.0000 C   0  0
   17.9949  -12.4930    0.0000 C   0  0
   13.5121  -15.8441    0.0000 C   0  0  2  0  0  0
   13.1010  -14.5676    0.0000 C   0  0
   14.0224  -16.5035    0.0000 C   0  0
   15.5721  -16.9283    0.0000 C   0  0
   19.4723  -14.0978    0.0000 C   0  0
   18.7509  -15.3544    0.0000 O   0  0
   18.7129  -12.9109    0.0000 C   0  0
   17.9949  -11.6681    0.0000 C   0  0
   12.6803  -15.8406    0.0000 C   0  0
   13.2872  -16.6483    0.0000 O   0  0
   12.4279  -15.0544    0.0000 C   0  0
   16.2901  -16.5035    0.0000 O   0  0
   20.1936  -14.5158    0.0000 C   0  0
   20.1867  -13.6806    0.0000 C   0  0
   19.4309  -12.4964    0.0000 C   0  0
   18.7129  -11.2543    0.0000 C   0  0
   12.1900  -16.5103    0.0000 O   0  0
   11.6341  -14.7883    0.0000 C   0  0
   17.0115  -16.9249    0.0000 C   0  0
   20.9909  -14.2986    0.0000 C   0  0
   19.4309  -11.6681    0.0000 C   0  0
   17.7329  -16.5000    0.0000 C   0  0
   17.0081  -17.7566    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  1  6
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  9 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  1  6
 12 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  1  1
 19 24  1  0
 19 25  1  0
 20 26  1  0
 20 27  2  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
 22 31  1  1
 23 32  2  0
 25 33  1  0
 26 34  1  0
 26 35  1  0
 28 36  1  0
 29 37  2  0
 30 38  2  0
 32 39  1  0
 33 40  1  0
 34 41  1  0
 36 42  2  0
 40 43  1  0
 40 44  2  0
  2  3  1  0
  9 11  1  0
 22 24  1  0
 30 32  1  0
 37 42  1  0
M  END
> <Source_Id>
C09068

> <Synonyms>
Candletoxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candletoxin A

> <Canonical_Smiles>
CCC(C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(=O)C)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)C[C@@]12OC(=O)Cc5ccccc5

> <MMDid>
6071

> <Molecular_Formula>
C35H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.298535

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   -0.6414   -0.3103    0.0000 C   0  0  1  0  0  0
    0.0586    0.0897    0.0000 C   0  0
   -0.6448   -1.1207    0.0000 C   0  0  1  0  0  0
   -0.6483    0.5000    0.0000 C   0  0
   -1.3379    0.0931    0.0000 C   0  0
    0.7552   -0.3207    0.0000 C   0  0
    0.0655    0.9000    0.0000 C   0  0
    0.0517   -1.5276    0.0000 C   0  0
   -1.3379   -1.5241    0.0000 C   0  0
    0.1793   -0.5448    0.0000 O   0  0
   -1.3517    0.9034    0.0000 O   0  0
   -2.0379   -0.3103    0.0000 C   0  0
    0.7552   -1.1276    0.0000 C   0  0  2  0  0  0
    1.4586    0.0828    0.0000 C   0  0
    0.7690    1.2966    0.0000 C   0  0
   -0.6276    1.3103    0.0000 O   0  0
   -2.0379   -1.1207    0.0000 C   0  0
   -1.7517   -2.2207    0.0000 C   0  0
   -1.1345   -2.3034    0.0000 C   0  0
    1.4655    0.8897    0.0000 C   0  0
    0.7759    2.1069    0.0000 O   0  0
    2.1690    1.2862    0.0000 C   0  0
    2.8655    0.8759    0.0000 C   0  0
    2.1759    2.0931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 14 20  2  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  8 13  1  0
 13 10  1  1
 12 17  1  0
 15 20  1  0
M  END
> <Source_Id>
C09069
HMDB02121

> <Synonyms>
Carnosol
Carnosol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Carnosol

> <Canonical_Smiles>
CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O

> <MMDid>
6072

> <Molecular_Formula>
C20H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.18311

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   17.0254  -16.1435    0.0000 C   0  0  1  0  0  0
   16.3116  -16.5573    0.0000 C   0  0  2  0  0  0
   17.0289  -15.3159    0.0000 C   0  0  1  0  0  0
   17.7427  -16.5608    0.0000 C   0  0  2  0  0  0
   17.0185  -16.9677    0.0000 C   0  0
   15.5944  -16.1435    0.0000 C   0  0  1  0  0  0
   15.8909  -17.2746    0.0000 C   0  0
   16.7220  -17.2746    0.0000 O   0  0
   17.7496  -14.9022    0.0000 C   0  0  1  0  0  0
   16.3151  -14.8987    0.0000 C   0  0
   18.4634  -16.1504    0.0000 C   0  0
   17.7358  -17.3849    0.0000 O   0  0
   17.4323  -17.6849    0.0000 O   0  0
   15.5944  -15.3159    0.0000 C   0  0
   14.8737  -16.5573    0.0000 O   0  0
   17.7565  -14.0711    0.0000 C   0  0  2  0  0  0
   18.4668  -15.3194    0.0000 C   0  0  1  0  0  0
   18.4634  -14.4815    0.0000 C   0  0
   18.4530  -17.7987    0.0000 C   0  0
   17.0220  -18.4022    0.0000 C   0  0
   14.1565  -16.1401    0.0000 C   0  0
   18.4254  -13.5849    0.0000 C   0  0
   17.0806  -13.5918    0.0000 O   0  0
   19.1841  -14.9091    0.0000 C   0  0
   19.1634  -17.3815    0.0000 O   0  0
   18.4530  -18.6263    0.0000 C   0  0
   17.4358  -19.1159    0.0000 C   0  0
   16.1944  -18.4056    0.0000 O   0  0
   13.4427  -16.5470    0.0000 C   0  0
   14.1599  -15.3125    0.0000 O   0  0
   18.1599  -12.7953    0.0000 C   0  0  2  0  0  0
   17.3254  -12.8022    0.0000 C   0  0  1  0  0  0
   18.4116  -11.9987    0.0000 C   0  0
   17.0634  -12.0125    0.0000 O   0  0
   17.7358  -11.5174    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  1  6
  5 13  1  0
  6 14  1  0
  6 15  1  6
  9 16  1  0
  9 17  1  0
  9 18  1  6
 12 19  1  0
 13 20  1  0
 15 21  1  0
 16 22  1  1
 16 23  1  0
 17 24  1  6
 19 25  2  0
 19 26  1  0
 20 27  1  0
 20 28  2  0
 21 29  1  0
 21 30  2  0
 31 22  1  6
 32 23  1  6
 31 33  1  0
 32 34  1  0
 33 35  2  0
  7  8  1  0
 10 14  1  0
 11 17  1  0
 31 32  1  0
 34 35  1  0
M  END
> <Source_Id>
C09070

> <Synonyms>
Caryoptin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caryoptin

> <Canonical_Smiles>
C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4

> <MMDid>
6073

> <Molecular_Formula>
C26H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.235935

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -0.5724   -0.3207    0.0000 C   0  0  2  0  0  0
    0.1483    0.0897    0.0000 C   0  0  2  0  0  0
   -0.5759   -1.1483    0.0000 C   0  0  1  0  0  0
   -1.2897    0.0931    0.0000 C   0  0
    0.8621   -0.3241    0.0000 C   0  0  1  0  0  0
   -0.0724    0.8966    0.0000 C   0  0
    0.7310    0.6862    0.0000 C   0  0
    0.1379   -1.5690    0.0000 C   0  0
   -1.2897   -1.5655    0.0000 C   0  0  1  0  0  0
   -0.5862   -1.9724    0.0000 C   0  0
   -2.0103   -0.3207    0.0000 C   0  0
    0.8586   -1.1552    0.0000 C   0  0  1  0  0  0
    1.5828    0.0828    0.0000 C   0  0
    0.3345    1.6138    0.0000 C   0  0  2  0  0  0
    1.5621    0.6862    0.0000 O   0  0
   -2.0103   -1.1483    0.0000 C   0  0  1  0  0  0
   -0.8828   -2.2759    0.0000 C   0  0
   -1.8793   -2.1483    0.0000 O   0  0
    1.5759   -1.5724    0.0000 O   0  0
   -0.0759    2.3310    0.0000 C   0  0
    1.1655    1.6138    0.0000 O   0  0
   -2.7276   -1.5655    0.0000 O   0  0
    2.2897   -1.1552    0.0000 C   0  0
   -0.9034    2.2862    0.0000 C   0  0
    0.1345    3.1310    0.0000 C   0  0
    3.0035   -1.5690    0.0000 C   0  0
    2.2862   -0.3276    0.0000 O   0  0
   -1.2034    3.0586    0.0000 C   0  0
   -0.5621    3.5828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  7 15  2  0
  9 16  1  0
  9 17  1  6
  9 18  1  1
 12 19  1  6
 14 20  1  0
 14 21  1  6
 16 22  1  6
 19 23  1  0
 20 24  1  0
 20 25  2  0
 23 26  1  0
 23 27  2  0
 24 28  2  0
 25 29  1  0
  8 12  1  0
 11 16  1  0
 28 29  1  0
M  END
> <Source_Id>
C09071

> <Synonyms>
Cascarillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cascarillin

> <Canonical_Smiles>
C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@]1(C[C@@H](O)c3cocc3)C=O)OC(=O)C

> <MMDid>
6074

> <Molecular_Formula>
C22H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.214805

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
    1.6448   -0.2862    0.0000 C   0  0  1  0  0  0
    1.4655    0.7483    0.0000 C   0  0
    1.4379   -1.0724    0.0000 C   0  0
    2.3448   -0.6966    0.0000 C   0  0
    0.6621    0.7483    0.0000 C   0  0
    0.6586   -0.8690    0.0000 C   0  0
    3.0414   -0.2862    0.0000 C   0  0
    2.3483   -1.5035    0.0000 C   0  0
   -0.0379    1.1552    0.0000 C   0  0  1  0  0  0
   -0.0379   -1.2759    0.0000 C   0  0
   -0.7414    0.7483    0.0000 C   0  0
    0.3586    1.8552    0.0000 C   0  0
   -0.2552    1.9379    0.0000 O   0  0
   -0.7379   -0.8655    0.0000 C   0  0
   -0.0379   -2.0828    0.0000 C   0  0
   -1.4414    1.1552    0.0000 C   0  0  2  0  0  0
   -1.6448   -1.1276    0.0000 C   0  0
   -2.1448    0.7517    0.0000 C   0  0
   -1.4448    1.9621    0.0000 O   0  0
   -2.3448   -0.7241    0.0000 C   0  0
   -1.9379   -0.0276    0.0000 C   0  0
   -1.1586   -0.2379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
  9 12  1  1
  9 13  1  6
 10 14  2  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 18 21  2  0
 21 22  1  0
 20 21  1  0
M  END
> <Source_Id>
C09072

> <Synonyms>
2,7,11-Cembratrien-4,6-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,7,11-Cembratrien-4,6-diol

> <Canonical_Smiles>
CC(C)[C@@H]1CC\C(=C\CC\C(=C\[C@H](O)C[C@](C)(O)\C=C\1)\C)\C

> <MMDid>
6075

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    9.6643   -9.2977    0.0000 C   0  0  2  0  0  0
    9.6678   -8.4901    0.0000 C   0  0  1  0  0  0
    8.9671   -9.7046    0.0000 C   0  0  2  0  0  0
   10.3609   -9.7081    0.0000 C   0  0
    9.6991   -9.9837    0.0000 C   0  0
    8.9671   -8.0859    0.0000 C   0  0  1  0  0  0
   10.3678   -8.0893    0.0000 C   0  0  1  0  0  0
    8.2698   -9.2977    0.0000 C   0  0  2  0  0  0
    8.6393  -10.4018    0.0000 C   0  0
    9.2387  -10.4852    0.0000 O   0  0
   11.0651   -9.3046    0.0000 C   0  0
    8.2698   -8.4901    0.0000 C   0  0  1  0  0  0
    8.6693   -8.8242    0.0000 O   0  0
   11.0651   -8.5004    0.0000 C   0  0  1  0  0  0
   10.3747   -7.2852    0.0000 C   0  0
   10.3609   -8.8935    0.0000 C   0  0
    7.5656   -8.9004    0.0000 O   0  0
    8.0268  -10.7693    0.0000 O   0  0
   11.7624   -8.1031    0.0000 C   0  0
   11.0789   -6.8852    0.0000 C   0  0  1  0  0  0
   11.7693   -7.2956    0.0000 O   0  0
   12.4630   -8.5108    0.0000 O   0  0
   11.0871   -6.0560    0.0000 C   0  0
   11.7614   -5.5695    0.0000 C   0  0
   11.5142   -4.7782    0.0000 O   0  0
   10.6851   -4.7701    0.0000 C   0  0
   10.4224   -5.5563    0.0000 C   0  0
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  1
  9 18  2  0
 14 19  1  0
 15 20  1  0
 19 21  1  0
 19 22  2  0
  8 12  1  0
  9 13  1  0
 14 11  1  6
 12 17  1  1
 20 21  1  0
 20 23  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <Source_Id>
C09073

> <Synonyms>
Chasmanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chasmanthin

> <Canonical_Smiles>
C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]3(C)[C@H]2[C@@H]4OC(=O)[C@@]3(O)[C@H]5O[C@@H]45)c6cocc6

> <MMDid>
6076

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   17.4519  -15.7247    0.0000 C   0  0  1  0  0  0
   16.7347  -16.1385    0.0000 C   0  0  2  0  0  0
   17.4554  -14.8971    0.0000 C   0  0  1  0  0  0
   18.1692  -16.1419    0.0000 C   0  0  2  0  0  0
   17.4450  -16.5523    0.0000 C   0  0
   16.0175  -15.7247    0.0000 C   0  0  2  0  0  0
   16.3175  -16.8557    0.0000 C   0  0
   17.1519  -16.8557    0.0000 O   0  0
   18.1761  -14.4833    0.0000 C   0  0  1  0  0  0
   16.7382  -14.4798    0.0000 C   0  0
   18.8899  -15.7316    0.0000 C   0  0
   18.1588  -16.9695    0.0000 O   0  0
   17.8554  -17.2626    0.0000 O   0  0
   16.0175  -14.8971    0.0000 C   0  0  1  0  0  0
   15.3037  -16.1385    0.0000 O   0  0
   18.1795  -13.6557    0.0000 C   0  0  2  0  0  0
   18.8933  -14.9040    0.0000 C   0  0
   18.8899  -14.0626    0.0000 C   0  0
   18.8692  -17.3833    0.0000 C   0  0
   17.4485  -17.9730    0.0000 C   0  0
   15.3037  -14.4798    0.0000 O   0  0
   14.5864  -15.7212    0.0000 C   0  0
   18.8416  -13.1592    0.0000 C   0  0
   17.4968  -13.1833    0.0000 O   0  0
   19.6140  -14.4902    0.0000 C   0  0
   18.8692  -18.2074    0.0000 C   0  0
   19.5830  -16.9695    0.0000 O   0  0
   16.6244  -17.9764    0.0000 O   0  0
   17.8623  -18.6867    0.0000 C   0  0
   13.8692  -16.1316    0.0000 C   0  0  2  0  0  0
   14.5899  -14.8936    0.0000 O   0  0
   18.5692  -12.3764    0.0000 C   0  0  2  0  0  0
   17.7416  -12.3867    0.0000 C   0  0  1  0  0  0
   13.1519  -15.7178    0.0000 O   0  0
   13.6519  -16.9316    0.0000 C   0  0
   14.2761  -16.8488    0.0000 C   0  0
   18.8140  -11.5833    0.0000 C   0  0
   17.4692  -11.6040    0.0000 O   0  0
   12.4347  -16.1247    0.0000 C   0  0
   14.0588  -17.6488    0.0000 C   0  0
   18.1347  -11.1140    0.0000 C   0  0
   11.7175  -15.7143    0.0000 C   0  0
   12.4347  -16.9557    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  1  6
  5 13  1  0
  6 14  1  0
  6 15  1  1
  9 16  1  0
  9 17  1  0
  9 18  1  6
 12 19  1  0
 13 20  1  0
 14 21  1  6
 15 22  1  0
 16 23  1  1
 16 24  1  0
 17 25  1  0
 19 26  1  0
 19 27  2  0
 20 28  2  0
 20 29  1  0
 22 30  1  0
 22 31  2  0
 32 23  1  6
 33 24  1  6
 30 34  1  0
 30 35  1  1
 30 36  1  6
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 37 41  2  0
 39 42  1  0
 39 43  2  0
  7  8  1  0
 10 14  1  0
 11 17  2  0
 32 33  1  0
 38 41  1  0
M  END
> <Source_Id>
C09074

> <Synonyms>
Clerodendrin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clerodendrin A

> <Canonical_Smiles>
CC[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(=C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]15CO5)C

> <MMDid>
6077

> <Molecular_Formula>
C31H42O12

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.26763

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    4.4357  -10.2939    0.0000 C   0  0  1  0  0  0
    3.7184  -10.7042    0.0000 C   0  0  2  0  0  0
    4.4391   -9.4628    0.0000 C   0  0  1  0  0  0
    5.1529  -10.7076    0.0000 C   0  0  2  0  0  0
    4.4288  -11.1180    0.0000 C   0  0
    3.3046  -11.4214    0.0000 C   0  0
    4.1357  -11.4214    0.0000 O   0  0
    3.0081  -10.2939    0.0000 C   0  0
    5.1598   -9.0490    0.0000 C   0  0  1  0  0  0
    3.7219   -9.0456    0.0000 C   0  0
    5.8736  -10.2973    0.0000 C   0  0
    5.1495  -11.5387    0.0000 O   0  0
    4.8426  -11.8283    0.0000 O   0  0
    3.0081   -9.4628    0.0000 C   0  0
    5.1633   -8.2214    0.0000 C   0  0  2  0  0  0
    5.8770   -9.4697    0.0000 C   0  0  1  0  0  0
    5.8736   -8.6318    0.0000 C   0  0
    5.8598  -11.9456    0.0000 C   0  0
    4.4322  -12.5421    0.0000 C   0  0
    5.8184   -7.7145    0.0000 C   0  0
    4.4770   -7.7594    0.0000 O   0  0
    6.5977   -9.0559    0.0000 C   0  0
    5.8598  -12.7697    0.0000 C   0  0
    6.5702  -11.5318    0.0000 O   0  0
    3.6081  -12.5421    0.0000 O   0  0
    4.8460  -13.2525    0.0000 C   0  0
    5.5357   -6.9283    0.0000 C   0  0  2  0  0  0
    4.7081   -6.9594    0.0000 C   0  0  1  0  0  0
    5.7633   -6.1318    0.0000 C   0  0
    4.4184   -6.1835    0.0000 O   0  0
    5.0701   -5.6671    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  1
  2  7  1  6
  2  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  1  6
  5 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  6
 12 18  1  0
 13 19  1  0
 15 20  1  1
 15 21  1  0
 16 22  1  6
 18 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
 27 20  1  6
 28 21  1  6
 27 29  1  0
 28 30  1  0
 29 31  2  0
  6  7  1  0
 10 14  1  0
 11 16  1  0
 27 28  1  0
 30 31  1  0
M  END
> <Source_Id>
C09075

> <Synonyms>
Clerodin
 3-Deoxycaryoptinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clerodin

> <Canonical_Smiles>
C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@]23CO3)[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4

> <MMDid>
6078

> <Molecular_Formula>
C24H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.230455

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   20.4690  -14.6096    0.0000 C   0  0
   20.4690  -16.1314    0.0000 C   0  0
   21.6117  -16.7894    0.0000 C   0  0
   21.6117  -13.9514    0.0000 C   0  0  1  0  0  0
   22.7475  -14.6096    0.0000 C   0  0  1  0  0  0
   22.7418  -16.1314    0.0000 C   0  0  1  0  0  0
   23.8788  -16.7941    0.0000 C   0  0  1  0  0  0
   25.0213  -16.1412    0.0000 C   0  0  1  0  0  0
   23.8900  -13.9561    0.0000 C   0  0  2  0  0  0
   25.0213  -14.6218    0.0000 C   0  0  2  0  0  0
   26.1636  -13.9748    0.0000 O   0  0
   26.1745  -11.9397    0.0000 C   0  0  2  0  0  0
   25.0430  -11.2740    0.0000 C   0  0
   23.9013  -11.9211    0.0000 C   0  0
   27.3089  -11.2811    0.0000 C   0  0
   28.4456  -11.9327    0.0000 C   0  0
   23.8731  -18.1103    0.0000 O   0  0
   26.1598  -16.8015    0.0000 O   0  0
   25.0091  -13.2999    0.0000 C   0  0
   22.7356  -13.2934    0.0000 C   0  0
   21.5990  -12.6352    0.0000 O   0  0
   23.8762  -15.2673    0.0000 O   0  0
   22.7561  -11.2612    0.0000 O   0  0
   21.6162  -18.4531    0.0000 C   0  0
   20.4623  -17.4409    0.0000 C   0  0
   27.3010  -16.1460    0.0000 C   0  0
   27.3039  -14.8298    0.0000 O   0  0
   28.4159  -16.7725    0.0000 C   0  0
   26.1745  -10.3397    0.0000 C   0  0
  7  8  1  0
  7 17  1  1
  8 10  1  0
  8 18  1  1
  9  5  1  0
 10 19  1  1
  6  3  1  1
  5 20  1  1
  5  4  1  0
  4 21  1  6
  4  1  1  0
  9 22  1  6
 14 23  2  0
  1  2  1  0
  3 24  1  0
  9 10  1  0
  3 25  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 18 26  1  0
 26 28  1  0
  2  3  1  0
 26 27  2  0
 12 15  1  0
  5  6  1  0
 15 16  2  0
  6  7  1  0
 12 29  1  1
M  END
> <Source_Id>
C09076

> <Synonyms>
Coleonol
 Colforsin
 Forskolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coleonol

> <Canonical_Smiles>
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C

> <MMDid>
6079

> <Molecular_Formula>
C22H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.230455

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   16.4992  -13.1947    0.0000 C   0  0
   17.2080  -12.7796    0.0000 C   0  0
   17.0323  -11.9773    0.0000 O   0  0
   16.2150  -11.8966    0.0000 C   0  0
   15.8854  -12.6489    0.0000 C   0  0
   15.0991  -15.5816    0.0000 C   0  0  2  0  0  0
   15.0957  -16.3817    0.0000 C   0  0  2  0  0  0
   15.7915  -15.1850    0.0000 C   0  0  1  0  0  0
   14.4053  -15.1816    0.0000 C   0  0  1  0  0  0
   14.4053  -16.7817    0.0000 C   0  0  1  0  0  0
   15.7846  -16.7851    0.0000 C   0  0
   15.0846  -17.1781    0.0000 C   0  0
   16.4778  -15.5919    0.0000 C   0  0  1  0  0  0
   15.7984  -14.3886    0.0000 C   0  0
   15.7846  -15.9816    0.0000 C   0  0
   13.7088  -15.5816    0.0000 C   0  0
   14.1499  -17.5158    0.0000 C   0  0
   13.7088  -16.3817    0.0000 C   0  0
   14.6087  -17.5574    0.0000 O   0  0
   16.4778  -16.3886    0.0000 C   0  0
   17.1743  -15.1988    0.0000 C   0  0
   16.4916  -13.9920    0.0000 C   0  0  2  0  0  0
   13.4950  -17.9540    0.0000 O   0  0
   17.1811  -14.3989    0.0000 O   0  0
   17.8639  -15.6023    0.0000 O   0  0
   14.1291  -15.8709    0.0000 O   0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  6  7  1  1
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  6
  8 13  1  0
  8 14  1  0
  8 15  1  1
  9 16  1  0
 10 17  1  1
 10 18  1  0
 10 19  1  6
 11 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  2  0
 21 24  1  0
 21 25  2  0
 22  1  1  1
 13 20  1  6
 16 18  2  0
 22 24  1  0
  4  5  2  0
  9 26  1  1
 26 17  1  0
M  END
> <Source_Id>
C09077

> <Synonyms>
Columbin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Columbin

> <Canonical_Smiles>
C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]3(C)[C@H]2[C@@H]4OC(=O)[C@@]3(O)C=C4)c5cocc5

> <MMDid>
6080

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   16.4297  -16.1763    0.0000 C   0  0
   16.1366  -16.9529    0.0000 C   0  0  1  0  0  0
   16.0815  -15.4246    0.0000 C   0  0  1  0  0  0
   17.2581  -16.2142    0.0000 C   0  0
   15.3807  -17.2984    0.0000 C   0  0
   16.7822  -17.4743    0.0000 C   0  0
   15.9159  -17.7467    0.0000 C   0  0
   16.4918  -14.7031    0.0000 O   0  0
   15.3049  -15.1307    0.0000 C   0  0  1  0  0  0
   17.4753  -17.0184    0.0000 C   0  0
   17.7794  -15.5728    0.0000 C   0  0
   14.6007  -17.0012    0.0000 C   0  0
   16.4849  -13.8680    0.0000 C   0  0  1  0  0  0
   14.5490  -15.4763    0.0000 C   0  0  1  0  0  0
   15.2773  -14.2990    0.0000 O   0  0
   18.6009  -15.7004    0.0000 C   0  0
   17.4788  -14.7997    0.0000 C   0  0
   14.2594  -16.2529    0.0000 C   0  0  2  0  0  0
   13.9931  -17.5605    0.0000 C   0  0  2  0  0  0
   17.2064  -13.4465    0.0000 O   0  0
   15.7600  -13.4569    0.0000 C   0  0  1  0  0  0
   13.9414  -14.9100    0.0000 C   0  0
   13.4379  -16.3495    0.0000 C   0  0
   13.2717  -17.1570    0.0000 C   0  0
   14.0897  -18.3853    0.0000 C   0  0
   13.5759  -18.2784    0.0000 O   0  0
   17.2029  -12.6148    0.0000 C   0  0  1  0  0  0
   15.7566  -12.6217    0.0000 C   0  0  2  0  0  0
   15.0387  -13.8749    0.0000 O   0  0
   14.8042  -18.7930    0.0000 O   0  0
   16.4780  -12.2010    0.0000 C   0  0  2  0  0  0
   17.9243  -12.1941    0.0000 C   0  0
   15.0318  -12.2079    0.0000 O   0  0
   15.5221  -18.3784    0.0000 C   0  0
   16.4711  -11.3693    0.0000 O   0  0
   18.6388  -12.6010    0.0000 O   0  0
   17.1891  -10.9478    0.0000 C   0  0  1  0  0  0
   19.3568  -12.1837    0.0000 C   0  0
   17.9105  -11.3589    0.0000 C   0  0  2  0  0  0
   16.7684  -10.2270    0.0000 C   0  0
   17.4029  -10.1431    0.0000 C   0  0
   18.6388  -11.7727    0.0000 C   0  0
   18.6319  -10.9444    0.0000 O   0  0
   16.9788   -9.4228    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  2  0
 13  8  1  6
  9 14  1  0
  9 15  1  1
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  0
 14 22  1  1
 18 23  1  1
 19 24  1  0
 19 25  1  1
 19 26  1  6
 20 27  1  0
 21 28  1  0
 21 29  1  6
 25 30  1  0
 27 31  1  0
 27 32  1  1
 28 33  1  1
 30 34  1  0
 31 35  1  6
 32 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 37 41  1  1
 39 42  1  0
 39 43  1  1
 40 44  1  0
  6 10  1  0
 14 18  1  0
 23 24  1  0
 28 31  1  0
 42 43  1  0
M  END
> <Source_Id>
C09078

> <Synonyms>
Cotylenin F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cotylenin F

> <Canonical_Smiles>
COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)C3=C[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@](C)(CO)[C@@H]5CO5

> <MMDid>
6081

> <Molecular_Formula>
C33H54O11

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.366615

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.7517    0.5586    0.0000 C   0  0
   -0.0310    0.1448    0.0000 C   0  0  2  0  0  0
   -0.7483    1.3862    0.0000 C   0  0  1  0  0  0
   -1.5379    0.3034    0.0000 C   0  0
    0.6828    0.5655    0.0000 C   0  0  2  0  0  0
   -0.1483   -0.6724    0.0000 C   0  0
   -0.0414    1.8000    0.0000 C   0  0
   -1.5345    1.6414    0.0000 C   0  0
   -0.7552    2.2172    0.0000 C   0  0
   -2.0207    0.9724    0.0000 C   0  0
   -1.7966   -0.4862    0.0000 C   0  0
    1.4586    0.2655    0.0000 C   0  0
    0.6793    1.3931    0.0000 C   0  0
    0.6793   -0.2621    0.0000 C   0  0
    0.4207   -1.2793    0.0000 C   0  0  2  0  0  0
   -2.6069   -0.6552    0.0000 C   0  0
   -1.2414   -1.1000    0.0000 C   0  0
    1.7103   -0.5241    0.0000 C   0  0
    2.0621    0.8345    0.0000 O   0  0
    1.2483   -1.2069    0.0000 C   0  0
    0.1207   -2.0552    0.0000 O   0  0
    1.6655   -1.9207    0.0000 C   0  0
    2.4931   -1.9207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 15 20  1  0
 15 21  1  6
 20 22  1  0
 22 23  1  0
  7 13  1  0
  8 10  1  0
 18 20  2  0
M  END
> <Source_Id>
C09079

> <Synonyms>
Cyathin A3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyathin A3

> <Canonical_Smiles>
CC(C)C1=C2[C@H]3C[C@@H](O)C(=CC(=O)[C@]3(C)CC[C@@]2(C)CC1)CO

> <MMDid>
6082

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 35 41  0  0  0  0            999 V2000
   -0.4000   -0.4414    0.0000 C   0  0  2  0  0  0
    0.2724   -0.8069    0.0000 C   0  0  1  0  0  0
   -1.0276   -0.7586    0.0000 C   0  0  1  0  0  0
    0.2586   -0.0586    0.0000 O   0  0
   -0.4207    0.3172    0.0000 C   0  0  1  0  0  0
    0.4103   -1.5483    0.0000 C   0  0  1  0  0  0
    0.9172   -0.4000    0.0000 C   0  0  2  0  0  0
   -1.2931   -1.4621    0.0000 C   0  0  2  0  0  0
   -1.6172   -0.2828    0.0000 C   0  0
    0.8862    1.8690    0.0000 C   0  0
    0.2276    0.7172    0.0000 C   0  0
   -1.0897    0.6759    0.0000 C   0  0
   -0.0966   -2.1103    0.0000 C   0  0  2  0  0  0
    0.6517   -2.2621    0.0000 O   0  0
    0.9000    0.3552    0.0000 C   0  0  2  0  0  0
    1.6448   -0.5966    0.0000 O   0  0
   -0.8552   -2.0793    0.0000 C   0  0  1  0  0  0
   -2.0483   -1.4241    0.0000 C   0  0
   -1.4931   -2.1931    0.0000 O   0  0
   -2.2414   -0.7034    0.0000 C   0  0
    0.8897    1.1172    0.0000 O   0  0
    0.8828    2.6241    0.0000 C   0  0
    0.2793   -2.7621    0.0000 C   0  0
    1.5448    0.7379    0.0000 C   0  0
   -0.8621   -2.8345    0.0000 O   0  0
   -2.5207   -2.0172    0.0000 O   0  0
   -2.9517   -0.4310    0.0000 C   0  0
    1.5310    3.0069    0.0000 C   0  0
    0.2241    2.9966    0.0000 C   0  0
    1.0379   -2.7621    0.0000 O   0  0
    1.5345    1.4931    0.0000 C   0  0
    2.2034    0.3690    0.0000 C   0  0
    1.5276    3.7690    0.0000 C   0  0
    0.2241    3.7586    0.0000 C   0  0
    0.8759    4.1345    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 13 23  1  1
 15 24  1  1
 17 25  1  1
 18 26  2  0
 20 27  1  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 24 31  1  0
 24 32  2  0
 28 33  2  0
 29 34  1  0
 33 35  1  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 21  1  6
 18 20  1  0
 34 35  2  0
M  END
> <Source_Id>
C09080

> <Synonyms>
Daphnetoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daphnetoxin

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(OC3(O[C@@H]2[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]14O3)c7ccccc7)C(=C)C

> <MMDid>
6083

> <Molecular_Formula>
C27H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.19407

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    5.5094  -12.0161    0.0000 C   0  0  1  0  0  0
    4.8211  -11.6134    0.0000 C   0  0  2  0  0  0
    5.5094  -12.8147    0.0000 C   0  0  2  0  0  0
    6.2052  -11.6237    0.0000 C   0  0
    4.1260  -12.0092    0.0000 C   0  0  1  0  0  0
    4.8280  -10.8148    0.0000 C   0  0
    4.8177  -13.2105    0.0000 C   0  0  1  0  0  0
    6.2017  -13.2174    0.0000 O   0  0
    6.2121  -10.8251    0.0000 C   0  0  1  0  0  0
    4.1260  -12.8078    0.0000 C   0  0  2  0  0  0
    3.4371  -11.6099    0.0000 C   0  0
    4.1191  -11.2107    0.0000 C   0  0
    5.5197  -10.4224    0.0000 C   0  0  1  0  0  0
    3.4302  -13.2105    0.0000 C   0  0  2  0  0  0
    2.7385  -12.0092    0.0000 C   0  0
    5.5266   -9.6169    0.0000 O   0  0
    2.7385  -12.8078    0.0000 C   0  0
    3.0275  -13.8995    0.0000 C   0  0
    6.2167  -12.4208    0.0000 C   0  0
    6.9125  -11.2333    0.0000 C   0  0
    7.7022  -11.0281    0.0000 C   0  0
    4.6000  -14.0000    0.0000 O   0  0
    3.6417  -14.0000    0.0000 C   0  0
    3.1431  -14.6458    0.0000 O   0  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
 10  5  1  6
  5 11  1  0
  5 12  1  6
  6 13  1  0
 10 14  1  0
 11 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  1
  7 10  1  0
  9 13  1  0
 15 17  1  0
  1 19  1  1
  1  2  1  0
  9 20  1  1
 19 20  1  0
  1  3  1  0
 20 21  2  0
  1  4  1  0
  7 22  1  6
  2  5  1  0
 14 23  1  0
 23 22  1  0
  2  6  1  6
 23 24  2  0
M  END
> <Source_Id>
C09081

> <Synonyms>
7beta,12alpha-Dihydroxykaurenolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7beta,12alpha-Dihydroxykaurenolide

> <Canonical_Smiles>
C[C@@]12CCC[C@]3(C)[C@H]1[C@@H](OC3=O)[C@H](O)[C@@]45C[C@@H]([C@@H](O)C[C@@H]24)C(=C)C5

> <MMDid>
6084

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 36 42  0  0  1  0            999 V2000
   14.7911  -11.5473    0.0000 C   0  0
   14.0861  -11.9577    0.0000 C   0  0
   14.0893  -12.7758    0.0000 C   0  0
   15.5034  -11.9550    0.0000 C   0  0
   15.5045  -12.7696    0.0000 C   0  0
   14.7954  -13.1810    0.0000 C   0  0
   14.9703  -13.9796    0.0000 N   0  0
   15.7833  -14.0584    0.0000 C   0  0
   16.1161  -13.3112    0.0000 C   0  0
   16.9796  -15.0250    0.0000 C   0  0  2  0  0  0
   16.9796  -15.8417    0.0000 C   0  0  2  0  0  0
   17.6915  -16.2500    0.0000 C   0  0
   18.3952  -15.8417    0.0000 C   0  0
   18.3952  -15.0250    0.0000 C   0  0
   17.6915  -14.6125    0.0000 C   0  0
   13.5292  -15.6917    0.0000 C   0  0
   13.5292  -16.5084    0.0000 C   0  0
   14.2329  -16.9166    0.0000 C   0  0
   14.2329  -15.2833    0.0000 C   0  0
   14.9407  -15.6917    0.0000 C   0  0
   14.9416  -16.5090    0.0000 C   0  0
   15.7187  -16.7632    0.0000 N   0  0
   15.7172  -15.4357    0.0000 C   0  0  1  0  0  0
   16.2028  -16.1008    0.0000 C   0  0  2  0  0  0
   16.1983  -14.7713    0.0000 C   0  0  2  0  0  0
   16.8167  -12.9042    0.0000 C   0  0
   17.5209  -13.3042    0.0000 C   0  0
   18.2250  -12.9000    0.0000 N   0  0
   18.9292  -13.3000    0.0000 C   0  0
   16.5333  -15.4333    0.0000 C   0  0
   16.6042  -16.8041    0.0000 N   0  0
   17.3917  -16.5875    0.0000 C   0  0
   16.6000  -17.6250    0.0000 C   0  0
   19.0958  -16.2500    0.0000 C   0  0
   17.2709  -13.9042    0.0000 C   0  0
   18.2625  -14.0334    0.0000 C   0  0
 18 21  1  0
 20 19  1  0
 19 16  2  0
  9  5  1  0
  4  1  2  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 23 20  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
 23 24  1  0
 24 11  1  0
 10 25  1  0
 25 23  1  0
 25  8  1  6
  5  4  1  0
  9 26  1  0
 10 11  1  0
 26 27  1  0
 11 12  1  6
 27 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 23 30  1  1
 14 15  1  0
 24 31  1  1
 10 15  1  1
 31 32  1  0
 30 32  1  0
  5  6  2  0
 31 33  1  0
  6  7  1  0
 13 34  1  0
  7  8  1  0
  8  9  2  0
 15 35  1  0
 16 17  1  0
 15 36  1  0
 17 18  2  0
M  END
> <Source_Id>
C09082

> <Synonyms>
Borreverine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Borreverine

> <Canonical_Smiles>
CNCCc1c([nH]c2ccccc12)[C@@H]3[C@@H]4[C@H](C=C(C)CC4(C)C)[C@]56Nc7ccccc7[C@]35CCN6C

> <MMDid>
6085

> <Molecular_Formula>
C32H40N4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.325296

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    5.1878  -12.7776    0.0000 C   0  0
    5.4499  -12.0086    0.0000 C   0  0
    4.4499  -13.1121    0.0000 C   0  0
    5.7326  -13.3845    0.0000 C   0  0
    4.8809  -11.3741    0.0000 C   0  0  1  0  0  0
    6.2430  -11.8431    0.0000 C   0  0
    4.4775  -13.9224    0.0000 C   0  0
    3.7292  -12.7293    0.0000 C   0  0
    5.3258  -14.0879    0.0000 N   0  0
    6.5292  -13.2190    0.0000 C   0  0
    5.0602  -10.5397    0.0000 N   0  0
    4.0326  -11.4603    0.0000 C   0  0
    6.7844  -12.4466    0.0000 N   0  0
    3.7844  -14.3500    0.0000 C   0  0
    3.0395  -13.1569    0.0000 C   0  0
    7.0878  -13.8534    0.0000 C   0  0
    4.3258  -10.1121    0.0000 C   0  0
    5.6947   -9.9741    0.0000 C   0  0
    3.6913  -10.6776    0.0000 C   0  0
    3.0706  -13.9707    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  5  2  1  6
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  2  0
  7  9  1  0
 10 13  2  0
 15 20  1  0
 17 19  1  0
M  END
> <Source_Id>
C09083

> <Synonyms>
Brevicolline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brevicolline

> <Canonical_Smiles>
CN1CCC[C@H]1c2cnc(C)c3[nH]c4ccccc4c23

> <MMDid>
6086

> <Molecular_Formula>
C17H19N3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.157897

$$$$

  SciTegic01210910582D

 29 35  0  0  1  0            999 V2000
    3.2736  -12.6335    0.0000 C   0  0
    3.9538  -12.9951    0.0000 C   0  0
    4.6107  -12.5783    0.0000 C   0  0
    3.2424  -11.8573    0.0000 C   0  0
    3.8988  -11.4467    0.0000 C   0  0
    4.5832  -11.8041    0.0000 C   0  0
    5.8290  -12.0872    0.0000 C   0  0  1  0  0  0
    5.3096  -11.4654    0.0000 C   0  0  1  0  0  0
    5.3988  -12.7777    0.0000 N   0  0
    6.7768  -10.0039    0.0000 C   0  0
    5.9728  -13.4158    0.0000 C   0  0
    6.7394  -13.3370    0.0000 C   0  0
    7.0525  -12.6280    0.0000 C   0  0  1  0  0  0
    5.6379  -14.1608    0.0000 O   0  0
    6.4463  -10.6717    0.0000 C   0  0
    5.6804  -10.7599    0.0000 C   0  0  2  0  0  0
    6.5996  -11.9980    0.0000 C   0  0  2  0  0  0
    6.8999  -11.2951    0.0000 C   0  0  2  0  0  0
    7.6444  -11.0932    0.0000 C   0  0
    8.2618  -11.5408    0.0000 C   0  0
    7.7139  -12.8148    0.0000 O   0  0
    8.2924  -12.3055    0.0000 C   0  0
    5.2270  -10.1431    0.0000 N   0  0
    2.5375  -11.4500    0.0000 O   0  0
    1.8375  -11.8542    0.0000 C   0  0
    2.6209  -13.0417    0.0000 O   0  0
    1.9417  -12.6833    0.0000 C   0  0
    4.4375  -10.3500    0.0000 C   0  0
    4.2292  -11.1333    0.0000 C   0  0
 16 15  1  1
 16  8  1  0
  7  8  1  0
  8  6  1  0
 17 18  1  1
  3  9  1  0
 18 19  1  0
  7  9  1  6
 19 20  2  0
  3  6  2  0
  5  4  2  0
 20 22  1  0
 21 22  1  0
 13 21  1  1
  4  1  1  0
 16 23  1  0
 10 19  1  0
 23 10  1  0
  9 11  1  0
  4 24  1  0
 11 12  1  0
 24 25  1  0
 12 13  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 13 17  1  0
 11 14  2  0
  1  2  2  0
  2  3  1  0
 23 28  1  0
  7 17  1  0
 28 29  1  0
  8 29  1  1
 18 15  1  1
M  END
> <Source_Id>
C09084

> <Synonyms>
Brucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brucine

> <Canonical_Smiles>
COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC

> <MMDid>
6087

> <Molecular_Formula>
C23H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.189258

$$$$

  SciTegic01210910582D

 46 57  0  0  1  0            999 V2000
   19.5011  -15.1523    0.0000 C   0  0
   19.4892  -14.3691    0.0000 C   0  0
   18.7964  -13.9878    0.0000 C   0  0
   18.8201  -15.5585    0.0000 C   0  0
   18.1272  -15.1730    0.0000 C   0  0
   18.1195  -14.3897    0.0000 C   0  0
   17.3556  -14.0810    0.0000 N   0  0
   16.8638  -14.7507    0.0000 C   0  0  2  0  0  0
   17.3404  -15.4213    0.0000 C   0  0  1  0  0  0
   13.1224  -13.1025    0.0000 C   0  0
   13.7927  -13.5146    0.0000 C   0  0
   14.4893  -13.1401    0.0000 C   0  0
   13.1451  -12.3135    0.0000 C   0  0
   13.8452  -11.9412    0.0000 C   0  0
   14.5113  -12.3492    0.0000 C   0  0
   15.7580  -12.7341    0.0000 C   0  0  1  0  0  0
   15.2788  -12.0665    0.0000 C   0  0  1  0  0  0
   15.2687  -13.4026    0.0000 N   0  0
   16.2198  -16.1427    0.0000 C   0  0
   17.0072  -16.1259    0.0000 C   0  0  2  0  0  0
   16.1897  -14.7914    0.0000 C   0  0  2  0  0  0
   15.8175  -15.4714    0.0000 C   0  0  2  0  0  0
   17.4058  -16.7947    0.0000 N   0  3  1  0  0  0
   18.1437  -16.5770    0.0000 C   0  0
   18.3339  -15.8278    0.0000 C   0  0
   15.4439  -16.1621    0.0000 C   0  0
   16.7419  -17.1904    0.0000 C   0  0
   17.8134  -17.4522    0.0000 C   0  0
   14.6229  -16.1799    0.0000 C   0  0
   14.1994  -15.4726    0.0000 C   0  0
   16.9654  -13.4240    0.0000 C   0  0  1  0  0  0
   15.7705  -14.0795    0.0000 C   0  0  2  0  0  0
   16.6787  -14.1844    0.0000 O   0  0
   16.5078  -11.3609    0.0000 C   0  0
   15.7288  -11.3777    0.0000 C   0  0  2  0  0  0
   16.5421  -12.7122    0.0000 C   0  0  1  0  0  0
   16.9143  -12.0363    0.0000 C   0  0  2  0  0  0
   15.3301  -10.7089    0.0000 N   0  3  1  0  0  0
   14.5839  -10.9307    0.0000 C   0  0
   14.3979  -11.6799    0.0000 C   0  0
   17.2879  -11.3456    0.0000 C   0  0
   15.9898  -10.3131    0.0000 C   0  0
   14.9226  -10.0554    0.0000 C   0  0
   18.1089  -11.3278    0.0000 C   0  0
   18.5324  -12.0351    0.0000 C   0  0
   16.0489  -13.3233    0.0000 O   0  0
 24 25  1  0
  9 25  1  1
  1  2  1  0
 22 26  1  0
 10 11  2  0
 23 27  1  0
 27 26  1  0
 11 12  1  0
 23 28  1  6
 12 15  2  0
 26 29  2  0
 14 13  2  0
 29 30  1  0
 13 10  1  0
 31  7  1  1
 14 15  1  0
 21 32  1  6
 31 32  1  0
  2  3  2  0
  8 33  1  1
  6  7  1  0
  7  8  1  0
 36 16  1  6
 37 34  1  6
 35 34  1  1
 35 17  1  0
 16 17  1  0
 17 15  1  0
 36 37  1  0
 12 18  1  0
 35 38  1  0
 18 16  1  0
 38 39  1  0
  8  9  1  0
 39 40  1  0
 17 40  1  1
  9  5  1  0
 37 41  1  0
  8 21  1  0
 38 42  1  0
 42 41  1  0
 22 19  1  6
 38 43  1  6
 20 19  1  1
 41 44  2  0
 20  9  1  0
 44 45  1  0
 32 18  1  1
 36 31  1  0
  3  6  1  0
 16 46  1  1
  5  4  1  0
 21 22  1  0
  4  1  2  0
 20 23  1  0
  5  6  2  0
 23 24  1  0
M  CHG  2  23   1  38   1
M  END
> <Source_Id>
C09085

> <Synonyms>
Calebassone
 C-Calebassine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calebassone

> <Canonical_Smiles>
C\C=C/1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]6[C@@H]([C@H]7[C@H]8C[C@H]9[C@@]%10(CC[N@@+]9(C)C/C/8=C/C)c%11ccccc%11N6[C@@]7%10O)N(c%12ccccc3%12)[C@]45O

> <MMDid>
6088

> <Molecular_Formula>
C40H48N4O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
616.378824

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   17.0457  -13.9948    0.0000 C   0  0  2  0  0  0
   17.0491  -14.8293    0.0000 C   0  0  1  0  0  0
   17.7733  -14.4017    0.0000 C   0  0
   16.3216  -13.5776    0.0000 C   0  0
   17.6284  -13.4017    0.0000 O   0  0
   16.3284  -15.2431    0.0000 C   0  0  1  0  0  0
   18.4871  -14.8190    0.0000 C   0  0
   18.4871  -13.9845    0.0000 C   0  0
   15.6009  -14.0017    0.0000 C   0  0  2  0  0  0
   17.6250  -12.5707    0.0000 C   0  0
   15.6043  -14.8362    0.0000 C   0  0  2  0  0  0
   16.4560  -16.0638    0.0000 C   0  0
   14.8802  -13.5845    0.0000 C   0  0
   18.3388  -12.1569    0.0000 C   0  0
   16.9043  -12.1638    0.0000 O   0  0
   14.8871  -15.1500    0.0000 C   0  0  1  0  0  0
   15.5974  -15.6569    0.0000 O   0  0
   15.8905  -16.6707    0.0000 C   0  0
   19.0595  -12.5638    0.0000 C   0  0
   18.3319  -11.3259    0.0000 C   0  0
   14.5974  -15.9259    0.0000 C   0  0  2  0  0  0
   14.2388  -14.6362    0.0000 C   0  0
   15.0629  -16.6155    0.0000 C   0  0
   16.6009  -17.0741    0.0000 C   0  0
   19.8526  -12.3431    0.0000 C   0  0
   13.7698  -15.8845    0.0000 C   0  0
   14.3767  -16.7259    0.0000 O   0  0
   13.5526  -15.0914    0.0000 C   0  0
   17.3147  -16.6603    0.0000 O   0  0
   13.2526  -16.5362    0.0000 O   0  0
   12.7767  -14.8017    0.0000 C   0  0
   18.0250  -17.0707    0.0000 C   0  0
   18.0285  -17.8948    0.0000 O   0  0
   18.7388  -16.6569    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  9 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  1  6
 12 18  2  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  1
 18 23  1  0
 18 24  1  0
 19 25  1  0
 21 26  1  0
 21 27  1  1
 22 28  2  0
 24 29  1  0
 26 30  2  0
 28 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
  2  3  1  1
  9 11  1  0
 21 23  1  0
 26 28  1  0
M  END
> <Source_Id>
C09086

> <Synonyms>
Diterpenoid EF-D
 12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diterpenoid EF-D

> <Canonical_Smiles>
CCC(C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)C)C[C@@]4(O)[C@H]3C=C(C)C4=O)[C@@H]1C2(C)C

> <MMDid>
6089

> <Molecular_Formula>
C27H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.261755

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    4.4272  -11.1954    0.0000 C   0  0  2  0  0  0
    5.1174  -11.6043    0.0000 C   0  0  2  0  0  0
    3.7293  -11.5974    0.0000 C   0  0  1  0  0  0
    4.4341  -10.3948    0.0000 C   0  0
    5.8152  -11.2092    0.0000 C   0  0
    5.1174  -12.4083    0.0000 C   0  0
    3.7259  -12.4014    0.0000 C   0  0  2  0  0  0
    3.0315  -11.1919    0.0000 C   0  0
    3.7224  -10.7934    0.0000 C   0  0
    5.1277  -10.0031    0.0000 C   0  0
    5.8221  -10.4052    0.0000 C   0  0  1  0  0  0
    4.4203  -12.8035    0.0000 C   0  0
    3.0315  -12.8035    0.0000 C   0  0  2  0  0  0
    2.3344  -11.5974    0.0000 C   0  0
    2.3344  -12.4014    0.0000 C   0  0
    3.2375  -13.5792    0.0000 C   0  0
    2.8167  -13.5792    0.0000 C   0  0
    3.0250  -14.3625    0.0000 O   0  0
    2.0083  -13.5756    0.0000 O   0  0
    5.8167  -12.0083    0.0000 C   0  0
    6.5208  -10.8083    0.0000 C   0  0  2  0  0  0
    7.2167  -10.4000    0.0000 C   0  0
    7.9209  -10.8002    0.0000 O   0  0
    7.2167  -11.2125    0.0000 O   0  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
  7 12  1  6
 10 11  1  0
 14 15  1  0
 13 16  1  1
  1  2  1  0
 13 17  1  6
  1  3  1  0
 17 18  1  0
  1  4  1  6
 17 19  2  0
  2  5  1  0
  2 20  1  1
  2  6  1  0
 11 21  1  1
 20 21  1  0
  3  7  1  0
 21 22  1  1
  3  8  1  0
 22 23  1  0
  3  9  1  6
 21 24  1  6
M  END
> <Source_Id>
C09087

> <Synonyms>
Diterpenoid SP-II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diterpenoid SP-II

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)[C@@](O)(CO)C4)C(=O)O

> <MMDid>
6090

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 51 63  0  0  1  0            999 V2000
    4.7917  -12.3209    0.0000 C   0  0  2  0  0  0
    3.6477  -11.6328    0.0000 N   0  0
    4.1101  -10.9789    0.0000 C   0  0  2  0  0  0
    3.6249  -10.3344    0.0000 C   0  0  1  0  0  0
    2.8676  -10.6000    0.0000 C   0  0
    2.8838  -11.3999    0.0000 C   0  0
    1.6115  -10.1039    0.0000 C   0  0
    1.6226   -9.3457    0.0000 C   0  0
    2.2900   -8.9720    0.0000 C   0  0
    2.2678  -10.4969    0.0000 C   0  0
    2.9353  -10.1233    0.0000 C   0  0
    2.9464   -9.3650    0.0000 C   0  0
    4.8398   -9.6690    0.0000 C   0  0
    5.2075  -10.3375    0.0000 C   0  0
    5.2542   -8.9839    0.0000 C   0  0
    6.0523   -9.0013    0.0000 O   0  0
    6.4345   -9.7030    0.0000 C   0  0
    4.8642   -8.2800    0.0000 O   0  0
    4.8176  -10.9889    0.0000 C   0  0  2  0  0  0
    4.0231  -12.3067    0.0000 C   0  0
    5.1889  -11.6628    0.0000 C   0  0  1  0  0  0
    5.9876  -11.6765    0.0000 O   0  0
    6.2151  -10.9069    0.0000 C   0  0
    5.5344  -10.4932    0.0000 C   0  0
    4.0736   -9.6491    0.0000 C   0  0
    3.5805   -9.0742    0.0000 N   0  0
    6.3174  -15.1702    0.0000 C   0  0
    6.6198  -13.9123    0.0000 C   0  0  1  0  0  0
    5.8199  -13.9746    0.0000 C   0  0  1  0  0  0
    5.6343  -14.7525    0.0000 C   0  0  2  0  0  0
    6.9526  -13.2671    0.0000 N   0  0
    8.1372  -13.9935    0.0000 C   0  0
    7.7523  -13.2892    0.0000 C   0  0
    6.5626  -12.5902    0.0000 C   0  0
    5.7764  -12.5708    0.0000 C   0  0
    5.3665  -13.2428    0.0000 C   0  0  2  0  0  0
    7.7183  -14.6759    0.0000 C   0  0  1  0  0  0
    6.9225  -14.6536    0.0000 C   0  0  1  0  0  0
    6.6572  -15.4026    0.0000 C   0  0
    7.2882  -15.8839    0.0000 C   0  0
    7.9411  -15.4345    0.0000 O   0  0
    4.5833  -13.0917    0.0000 C   0  0
    3.4359  -13.3489    0.0000 C   0  0
    2.7442  -13.7523    0.0000 C   0  0
    2.7491  -14.5538    0.0000 C   0  0
    3.4434  -14.9482    0.0000 C   0  0
    4.1351  -14.5448    0.0000 C   0  0
    4.1324  -13.7469    0.0000 C   0  0
    3.4484  -15.7417    0.0000 O   0  0
    4.1409  -16.1329    0.0000 C   0  0
    4.8250  -14.9417    0.0000 N   0  0
 25 26  1  0
 26 12  1  0
 11  4  1  0
 25 13  2  0
 13 14  1  0
 14 19  1  0
  3  4  1  0
 13 15  1  0
  4  5  1  6
 27 38  1  0
 38 28  1  0
 28 29  1  0
 29 30  1  0
 30 27  1  0
 31 34  1  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
 28 31  1  1
 37 32  1  6
 32 33  1  0
 33 31  1  0
  6  2  1  0
 15 18  2  0
  7  8  1  0
 34 35  1  0
 35 36  1  0
 36 29  1  0
  8  9  2  0
  9 12  1  0
 19  3  1  0
  2 20  1  0
 20  1  1  0
 37 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  0
 41 37  1  0
  1 21  1  0
 21 19  1  0
  1 36  1  0
 11 10  1  0
  1 42  1  1
 30 42  1  1
 21 22  1  1
 10  7  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 19 24  1  1
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 46 49  1  0
  3  2  1  6
 49 50  1  0
  4 25  1  0
 47 51  1  0
 29 51  1  6
 36 48  1  6
M  END
> <Source_Id>
C09088

> <Synonyms>
Callichiline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Callichiline

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5C[C@]6(C[C@@H]7C[C@]89CCO[C@H]8CCN%10CC[C@]6%11c%12cccc(OC)c%12N[C@]7%11[C@H]9%10)[C@@H]%13OCC[C@]%13(C1)[C@@H]45

> <MMDid>
6091

> <Molecular_Formula>
C42H48N4O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.362471

$$$$

  SciTegic01210910582D

 14 16  0  0  1  0            999 V2000
    5.2358  -11.8440    0.0000 C   0  0
    4.4668  -12.1302    0.0000 C   0  0
    5.7461  -12.4888    0.0000 C   0  0
    5.5427  -11.0784    0.0000 C   0  0
    4.4737  -12.9509    0.0000 C   0  0
    3.7496  -11.7233    0.0000 C   0  0
    5.2909  -13.1750    0.0000 N   0  0
    6.5599  -12.3716    0.0000 C   0  0  2  0  0  0
    6.3599  -10.9578    0.0000 C   0  0
    3.7599  -13.3681    0.0000 C   0  0
    3.0358  -12.1405    0.0000 C   0  0
    6.8703  -11.6060    0.0000 N   0  0
    7.0910  -13.0509    0.0000 C   0  0
    3.0427  -12.9612    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  1  6
 10 14  2  0
  5  7  1  0
  9 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C09089

> <Synonyms>
Calligonine
 Elaeagnine
 Tetrahydroharman

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calligonine

> <Canonical_Smiles>
C[C@H]1NCCc2c1[nH]c3ccccc23

> <MMDid>
6092

> <Molecular_Formula>
C12H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.115698

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
   -0.3448   -0.3103    0.0000 C   0  0  1  0  0  0
    0.3621    0.0931    0.0000 C   0  0  1  0  0  0
   -0.3448   -1.1241    0.0000 C   0  0  1  0  0  0
   -1.0586    0.1000    0.0000 C   0  0  1  0  0  0
    0.5276   -0.2207    0.0000 C   0  0
    0.3690    0.9138    0.0000 C   0  0  1  0  0  0
    1.0621   -0.3103    0.0000 C   0  0
   -1.0586   -1.5448    0.0000 C   0  0
    0.3621   -1.5345    0.0000 C   0  0  1  0  0  0
   -1.0517    0.9207    0.0000 O   0  0
   -1.7690   -0.3103    0.0000 C   0  0
    0.9448   -0.9414    0.0000 O   0  0
    1.0759    1.3138    0.0000 C   0  0
    0.5793    1.7103    0.0000 C   0  0
   -0.3379    1.3276    0.0000 C   0  0
    1.7655    0.0828    0.0000 C   0  0
   -1.7690   -1.1310    0.0000 C   0  0  2  0  0  0
   -1.4759   -2.2517    0.0000 C   0  0
   -0.8483   -2.3345    0.0000 C   0  0
    0.3552   -2.3517    0.0000 O   0  0
    1.7759    0.8966    0.0000 C   0  0  1  0  0  0
    1.5621    1.6931    0.0000 C   0  0
    0.0793    2.3621    0.0000 O   0  0
   -0.3448    2.1517    0.0000 O   0  0
   -2.4793   -1.5448    0.0000 O   0  0
    2.0655    2.3379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  6
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  1
 13 21  1  0
 14 22  1  0
 14 23  2  0
 15 24  2  0
 17 25  1  1
 22 26  2  0
  9 12  1  0
 10 15  1  0
 11 17  1  0
 16 21  1  0
 21 22  1  6
M  END
> <Source_Id>
C09090

> <Synonyms>
Enmein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enmein

> <Canonical_Smiles>
CC1(C)[C@@H](O)C[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@H]3[C@]25CO[C@@H](O)[C@H]15)C(=C)C4=O

> <MMDid>
6093

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
   15.0946  -18.1518    0.0000 C   0  0  2  0  0  0
   15.0732  -18.9780    0.0000 C   0  0  1  0  0  0
   15.8047  -18.5701    0.0000 C   0  0
   14.3844  -17.7156    0.0000 C   0  0  1  0  0  0
   14.3491  -19.3748    0.0000 C   0  0  1  0  0  0
   13.6493  -18.1200    0.0000 C   0  0  2  0  0  0
   14.3809  -16.8860    0.0000 O   0  0
   13.6356  -18.9497    0.0000 C   0  0  2  0  0  0
   14.4547  -20.1975    0.0000 C   0  0
   12.9468  -17.6838    0.0000 C   0  0
   13.6638  -16.4747    0.0000 C   0  0
   12.8970  -19.2451    0.0000 C   0  0  1  0  0  0
   13.6321  -19.7759    0.0000 O   0  0
   13.8743  -20.7884    0.0000 C   0  0
   12.9502  -16.8860    0.0000 C   0  0
   13.6638  -15.6450    0.0000 O   0  0
   12.5982  -20.0112    0.0000 C   0  0  2  0  0  0
   12.2572  -18.7212    0.0000 C   0  0
   13.0482  -20.7110    0.0000 C   0  0
   11.7754  -19.9656    0.0000 C   0  0
   11.5684  -19.1712    0.0000 C   0  0
   11.2516  -20.6088    0.0000 O   0  0
   10.7947  -18.8759    0.0000 C   0  0
   16.5167  -18.9791    0.0000 C   0  0
   16.5167  -18.1500    0.0000 C   0  0
   14.5834  -21.2000    0.0000 C   0  0
   15.2959  -20.7875    0.0000 O   0  0
   15.8042  -17.7333    0.0000 O   0  0
   15.8000  -16.9083    0.0000 C   0  0
   15.0834  -16.4996    0.0000 O   0  0
   16.5123  -16.4921    0.0000 C   0  0
   17.3333  -16.4917    0.0000 C   0  0
   18.0458  -16.9000    0.0000 C   0  0
   18.7583  -16.4875    0.0000 C   0  0
   19.4708  -16.8958    0.0000 C   0  0
   20.1833  -16.4833    0.0000 C   0  0
   20.8958  -16.8917    0.0000 C   0  0
   21.6083  -16.4792    0.0000 C   0  0
   22.3208  -16.8875    0.0000 C   0  0
  6  8  1  0
 17 19  1  6
 20 21  1  0
  3 24  1  0
  1  2  1  0
  3 25  1  0
  1  3  1  0
 14 26  1  0
  1  4  1  0
 26 27  1  0
  2  5  1  0
  1 28  1  6
  4  6  1  0
 28 29  1  0
  4  7  1  1
  5  8  1  0
 29 30  2  0
  5  9  1  6
  6 10  1  6
  7 11  1  0
  8 12  1  0
  8 13  1  6
  9 14  2  0
 11 15  1  0
 11 16  2  0
 29 31  1  0
 12 17  1  0
 31 32  2  0
 12 18  1  1
 32 33  1  0
 14 19  1  0
 33 34  2  0
 17 20  1  0
 34 35  1  0
 18 21  2  0
 35 36  2  0
 20 22  2  0
 36 37  1  0
 21 23  1  0
 37 38  1  0
  2  3  1  1
 38 39  1  0
M  END
> <Source_Id>
C09091

> <Synonyms>
Euphorbia factor Ti2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euphorbia factor Ti2

> <Canonical_Smiles>
CCC\C=C\C=C\C=C/C(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@H]4CC(=C[C@H]3[C@@H]1C2(C)C)CO

> <MMDid>
6094

> <Molecular_Formula>
C32H42O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.293055

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.0276    0.1724    0.0000 C   0  0
   -0.7414   -0.2345    0.0000 C   0  0  2  0  0  0
    0.6862   -0.2448    0.0000 C   0  0
   -0.0207    1.0000    0.0000 C   0  0
   -0.7448   -1.0655    0.0000 C   0  0  2  0  0  0
   -1.4586    0.1759    0.0000 C   0  0
   -0.7517    0.5931    0.0000 C   0  0
    1.4069    0.1621    0.0000 C   0  0
    0.6862   -1.0724    0.0000 C   0  0
    0.7000    1.4103    0.0000 C   0  0
   -1.4586   -1.4828    0.0000 C   0  0
   -0.0345   -1.4828    0.0000 C   0  0
   -2.1793   -0.2345    0.0000 C   0  0
    1.4138    0.9897    0.0000 C   0  0
    0.7069    2.2414    0.0000 O   0  0
   -2.1793   -1.0655    0.0000 C   0  0
   -1.8828   -2.1931    0.0000 C   0  0
   -1.2517   -2.2828    0.0000 C   0  0
    2.1345    1.4000    0.0000 C   0  0
    2.8517    0.9793    0.0000 C   0  0
    2.1414    2.2276    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
  9 12  1  0
 10 14  1  0
 13 16  1  0
M  END
> <Source_Id>
C09092

> <Synonyms>
Ferruginol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferruginol

> <Canonical_Smiles>
CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O

> <MMDid>
6095

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   16.6783  -14.7659    0.0000 C   0  0
   16.3921  -15.5426    0.0000 C   0  0  1  0  0  0
   16.3301  -14.0100    0.0000 C   0  0  1  0  0  0
   17.5066  -14.8004    0.0000 C   0  0
   15.6362  -15.8880    0.0000 C   0  0
   17.0411  -16.0605    0.0000 C   0  0
   16.1714  -16.3398    0.0000 C   0  0
   16.9204  -13.3371    0.0000 O   0  0
   15.5534  -13.7238    0.0000 C   0  0  1  0  0  0
   17.7315  -15.6012    0.0000 C   0  0
   18.0246  -14.1556    0.0000 C   0  0
   14.8596  -15.5943    0.0000 C   0  0
   16.9169  -12.4560    0.0000 C   0  0  1  0  0  0
   14.7975  -14.0686    0.0000 C   0  0  1  0  0  0
   15.5846  -13.0051    0.0000 O   0  0
   18.8426  -14.2763    0.0000 C   0  0
   17.7211  -13.3859    0.0000 C   0  0
   14.5113  -14.8487    0.0000 C   0  0  2  0  0  0
   14.2630  -16.1605    0.0000 C   0  0  2  0  0  0
   17.6349  -12.0353    0.0000 O   0  0
   16.1921  -12.0457    0.0000 C   0  0  1  0  0  0
   14.1900  -13.5100    0.0000 C   0  0
   13.6934  -14.9529    0.0000 C   0  0
   13.5383  -15.7639    0.0000 C   0  0
   14.3630  -16.9853    0.0000 C   0  0
   17.6280  -11.2036    0.0000 C   0  0  1  0  0  0
   16.1887  -11.2105    0.0000 C   0  0  2  0  0  0
   15.4776  -12.4671    0.0000 O   0  0
   15.1293  -17.3060    0.0000 O   0  0
   16.9066  -10.7891    0.0000 C   0  0  2  0  0  0
   18.3453  -10.7822    0.0000 C   0  0
   15.4603  -10.7995    0.0000 O   0  0
   16.9031   -9.9573    0.0000 O   0  0
   19.0633  -11.1932    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  6
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  2  0
 13  8  1  6
  9 14  1  0
  9 15  1  1
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  0
 14 22  1  1
 18 23  1  1
 19 24  1  0
 19 25  1  1
 20 26  1  0
 21 27  1  0
 21 28  1  6
 25 29  1  0
 26 30  1  0
 26 31  1  1
 27 32  1  1
 30 33  1  6
 31 34  1  0
  6 10  1  0
 14 18  1  0
 23 24  1  0
 27 30  1  0
M  END
> <Source_Id>
C09093

> <Synonyms>
Fusicoccin H

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fusicoccin H

> <Canonical_Smiles>
CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]4CC[C@H](CO)C4=C[C@@]2(C)CC1

> <MMDid>
6096

> <Molecular_Formula>
C26H42O8

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.28797

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   16.6594  -15.5418    0.0000 C   0  0
   15.9421  -15.9591    0.0000 C   0  0
   17.3732  -15.9556    0.0000 C   0  0
   16.6594  -14.7142    0.0000 C   0  0
   15.2249  -15.5453    0.0000 C   0  0
   18.0904  -15.5384    0.0000 C   0  0
   14.5111  -15.9625    0.0000 C   0  0
   18.8042  -15.9487    0.0000 C   0  0
   13.7939  -15.5487    0.0000 C   0  0
   19.5214  -15.5349    0.0000 C   0  0
   13.0766  -15.9659    0.0000 C   0  0
   13.7904  -14.7211    0.0000 C   0  0
   20.2387  -15.9453    0.0000 C   0  0
   19.5214  -14.7039    0.0000 C   0  0
   12.3594  -15.5556    0.0000 C   0  0
   20.9559  -15.5280    0.0000 C   0  0
   11.6421  -15.9728    0.0000 C   0  0
   21.6732  -15.9418    0.0000 O   0  0
   10.9318  -15.5591    0.0000 C   0  0
   10.2145  -15.9763    0.0000 C   0  0
   10.9283  -14.7280    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C09094

> <Synonyms>
Geranylgeraniol
 2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranylgeraniol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CO)\C)\C)\C)C

> <MMDid>
6097

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910582D

 46 53  0  0  1  0            999 V2000
   16.6792  -16.0289    0.0000 C   0  0  2  0  0  0
   17.3641  -16.3986    0.0000 C   0  0  1  0  0  0
   16.0432  -16.3503    0.0000 C   0  0  1  0  0  0
   17.3503  -15.6378    0.0000 O   0  0
   16.6585  -15.2578    0.0000 C   0  0  1  0  0  0
   17.5020  -17.1525    0.0000 C   0  0  1  0  0  0
   18.0172  -15.9833    0.0000 C   0  0  2  0  0  0
   15.7736  -17.0621    0.0000 C   0  0  2  0  0  0
   15.4453  -15.8661    0.0000 C   0  0
   17.9862  -13.6810    0.0000 C   0  0
   17.3193  -14.8495    0.0000 C   0  0  2  0  0  0
   15.9811  -14.8949    0.0000 C   0  0
   16.9867  -17.7228    0.0000 C   0  0  2  0  0  0
   17.6642  -17.7913    0.0000 O   0  0
   18.0000  -15.2198    0.0000 C   0  0  2  0  0  0
   18.7573  -16.1841    0.0000 O   0  0
   16.2198  -17.6918    0.0000 C   0  0  1  0  0  0
   15.0059  -17.0241    0.0000 C   0  0
   15.5694  -17.8056    0.0000 O   0  0
   14.8128  -16.2951    0.0000 C   0  0
   17.9897  -14.4453    0.0000 O   0  0
   17.9828  -12.9134    0.0000 C   0  0
   17.3710  -18.3829    0.0000 C   0  0
   18.6573  -14.8288    0.0000 C   0  0
   16.2129  -18.4553    0.0000 O   0  0
   14.5293  -17.6255    0.0000 O   0  0
   14.0900  -16.0185    0.0000 C   0  0
   18.6393  -12.5264    0.0000 C   0  0
   17.3158  -12.5367    0.0000 C   0  0
   18.1421  -18.3829    0.0000 O   0  0
   18.6428  -14.0611    0.0000 C   0  0
   19.3242  -15.2060    0.0000 C   0  0
   18.6359  -11.7518    0.0000 C   0  0
   17.3158  -11.7622    0.0000 C   0  0
   17.9759  -11.3845    0.0000 C   0  0
   17.3125  -13.9875    0.0000 O   0  0
   16.6417  -13.6042    0.0000 C   0  0
   15.9750  -13.9875    0.0000 C   0  0
   15.3042  -13.6042    0.0000 C   0  0
   16.6417  -12.8319    0.0000 O   0  0
   14.6383  -13.9889    0.0000 C   0  0
   13.9691  -13.6056    0.0000 C   0  0
   13.3032  -13.9903    0.0000 C   0  0
   13.3040  -14.7625    0.0000 C   0  0
   13.9707  -15.1458    0.0000 C   0  0
   14.6407  -14.7611    0.0000 C   0  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 13 23  1  1
 15 24  1  1
 17 25  1  1
 18 26  2  0
 20 27  1  0
 22 28  1  0
 22 29  2  0
 23 30  1  0
 24 31  1  0
 24 32  2  0
 28 33  2  0
 29 34  1  0
 33 35  1  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 21  1  6
 18 20  1  0
 34 35  2  0
 11 36  1  1
  2  1  1  6
 36 37  1  0
  1  3  1  0
 37 38  1  0
  1  4  1  6
 38 39  2  0
  1  5  1  0
 37 40  2  0
  2  6  1  0
 39 41  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <Source_Id>
C09095

> <Synonyms>
Gnidicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gnidicin

> <Canonical_Smiles>
C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]3(OC4(O[C@@H]3[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O4)c8ccccc8)C(=C)C

> <MMDid>
6098

> <Molecular_Formula>
C36H36O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.23085

$$$$

  SciTegic01210910582D

 47 53  0  0  1  0            999 V2000
   12.1372  -10.0164    0.0000 C   0  0  2  0  0  0
   12.8323  -10.3570    0.0000 C   0  0  2  0  0  0
   11.5000  -10.3570    0.0000 C   0  0  1  0  0  0
   12.8013   -9.6198    0.0000 O   0  0
   12.0820   -9.2378    0.0000 C   0  0  1  0  0  0
   13.4868   -9.9267    0.0000 C   0  0  2  0  0  0
   13.0047  -11.1142    0.0000 C   0  0  1  0  0  0
   11.2559  -11.0970    0.0000 C   0  0  2  0  0  0
   10.8876   -9.8991    0.0000 C   0  0
   13.4247   -7.5958    0.0000 C   0  0
   12.7289   -8.8040    0.0000 C   0  0  2  0  0  0
   11.3904   -8.8971    0.0000 C   0  0
   13.4350   -9.1488    0.0000 C   0  0  2  0  0  0
   14.1926  -10.1927    0.0000 O   0  0
   12.5124  -11.7094    0.0000 C   0  0  2  0  0  0
   13.2000  -11.7953    0.0000 O   0  0
   11.7379  -11.7025    0.0000 C   0  0  1  0  0  0
   10.4884  -11.0901    0.0000 C   0  0
   11.0858  -11.7811    0.0000 O   0  0
   10.2539  -10.3501    0.0000 C   0  0
   13.4281   -8.3703    0.0000 O   0  0
   13.4212   -6.8214    0.0000 C   0  0
   12.7220   -8.0296    0.0000 O   0  0
   14.0750   -8.7185    0.0000 C   0  0
   12.8910  -12.3776    0.0000 C   0  0
   11.7310  -12.4776    0.0000 O   0  0
   10.0270  -11.7059    0.0000 O   0  0
    9.5242  -10.0984    0.0000 C   0  0
   14.0853   -6.4359    0.0000 C   0  0
   12.7427   -6.4428    0.0000 C   0  0
   12.0579   -7.6372    0.0000 C   0  0
   14.0612   -7.9441    0.0000 C   0  0
   14.7322   -9.1040    0.0000 C   0  0
   13.6654  -12.3776    0.0000 O   0  0
   14.0819   -5.6615    0.0000 C   0  0
   12.7392   -5.6684    0.0000 C   0  0
   11.3870   -8.0296    0.0000 C   0  0
   12.0579   -6.8628    0.0000 O   0  0
   13.4109   -5.2760    0.0000 C   0  0
   10.7152   -7.6372    0.0000 C   0  0
   10.0546   -8.0296    0.0000 C   0  0
    9.3829   -7.6372    0.0000 C   0  0
    8.7154   -8.0296    0.0000 C   0  0
    8.0444   -7.6372    0.0000 C   0  0
    7.3727   -8.0296    0.0000 C   0  0
    6.7086   -7.6372    0.0000 C   0  0
    6.0445   -8.0296    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 11 23  1  1
 13 24  1  1
 15 25  1  1
 17 26  1  1
 18 27  2  0
 20 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 24 32  1  0
 24 33  2  0
 25 34  1  0
 29 35  2  0
 30 36  1  0
 31 37  1  0
 31 38  2  0
 35 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 10 14  1  0
 11 13  1  0
 13 21  1  6
 15 16  1  0
 15 17  1  0
 18 20  1  0
 36 39  2  0
M  END
> <Source_Id>
C09096

> <Synonyms>
Gnididin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gnididin

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@H]3C=C(C)C6=O)[C@]1(O4)C(=C)C)c7ccccc7

> <MMDid>
6099

> <Molecular_Formula>
C37H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.29345

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    4.8913  -12.4121    0.0000 C   0  0  1  0  0  0
    5.8120  -13.7086    0.0000 C   0  0  1  0  0  0
    5.6602  -12.1741    0.0000 C   0  0
    4.4292  -11.7466    0.0000 C   0  0  2  0  0  0
    4.3982  -13.0500    0.0000 C   0  0
    5.0499  -13.9466    0.0000 C   0  0
    6.2740  -14.3638    0.0000 C   0  0  2  0  0  0
    6.2947  -13.0707    0.0000 C   0  0
    5.6844  -11.3707    0.0000 C   0  0
    6.3464  -12.5914    0.0000 C   0  0
    4.9189  -11.1052    0.0000 N   0  0
    3.6568  -11.9707    0.0000 N   0  0
    3.6327  -12.7741    0.0000 C   0  0
    5.0361  -14.7466    0.0000 C   0  0
    4.3637  -13.5362    0.0000 C   0  0
    5.7947  -15.0086    0.0000 N   0  0
    7.0430  -14.1293    0.0000 N   0  0
    7.0499  -13.3293    0.0000 C   0  0
    6.3844  -10.9879    0.0000 C   0  0
    7.0499  -12.2121    0.0000 C   0  0
    4.4499  -10.4465    0.0000 C   0  0
    3.1878  -11.3155    0.0000 C   0  0
    4.3361  -15.1362    0.0000 C   0  0
    3.6637  -13.9224    0.0000 C   0  0
    7.7637  -14.4638    0.0000 C   0  0
    7.0706  -11.4086    0.0000 C   0  0
    3.6464  -14.7259    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  1  1
  4 12  1  0
  5 13  1  0
  6 14  2  0
  6 15  1  0
  7 16  1  1
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  2  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
 15 24  2  0
 17 25  1  0
 19 26  2  0
 23 27  2  0
  9 11  1  0
 12 13  1  0
 14 16  1  0
 17 18  1  0
 20 26  1  0
 24 27  1  0
M  END
> <Source_Id>
C09097

> <Synonyms>
Calycanthidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calycanthidine

> <Canonical_Smiles>
CN1CC[C@]2([C@@H]1Nc3ccccc23)[C@]45CCN(C)[C@H]4N(C)c6ccccc56

> <MMDid>
6100

> <Molecular_Formula>
C23H28N4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.231396

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
    0.5000    0.0931    0.0000 C   0  0
   -0.0345   -0.5724    0.0000 N   0  0
    0.0379    0.8034    0.0000 C   0  0
    1.3103    0.0862    0.0000 C   0  0
   -0.7862   -0.2241    0.0000 C   0  0
    0.4897   -1.3069    0.0000 C   0  0
   -0.7862    0.5862    0.0000 C   0  0
    0.5069    1.5000    0.0000 C   0  0
    1.7069   -0.6172    0.0000 C   0  0
    1.7207    0.7862    0.0000 N   0  0
   -1.4828   -0.6276    0.0000 C   0  0
    1.2966   -1.3138    0.0000 C   0  0
    0.0517   -2.0379    0.0000 O   0  0
   -1.4828    0.9931    0.0000 C   0  0
    1.3207    1.4897    0.0000 C   0  0
   -2.1897   -0.2241    0.0000 C   0  0
   -2.1862    0.5862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 11 16  2  0
 14 17  2  0
  5  7  2  0
  9 12  2  0
 10 15  1  0
 16 17  1  0
M  END
> <Source_Id>
C09098

> <Synonyms>
Canthin-6-one
 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Canthin-6-one

> <Canonical_Smiles>
O=C1C=Cc2nccc3c4ccccc4n1c23

> <MMDid>
6101

> <Molecular_Formula>
C14H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.063663

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   24.9667   -8.0375    0.0000 C   0  0
   24.9667   -8.8625    0.0000 C   0  0
   25.6829   -9.2750    0.0000 C   0  0
   25.6829   -7.6250    0.0000 C   0  0
   26.3949   -8.0375    0.0000 C   0  0
   26.3913   -8.8625    0.0000 C   0  0
   27.1040   -9.2780    0.0000 C   0  0
   27.8203   -8.8686    0.0000 C   0  0
   27.8238   -8.0436    0.0000 C   0  0  2  0  0  0
   27.1111   -7.6281    0.0000 O   0  0
   28.5400   -7.6342    0.0000 C   0  0
   29.2505   -8.0516    0.0000 C   0  0
   29.9668   -7.6422    0.0000 C   0  0
   29.9703   -6.8172    0.0000 C   0  0
   29.2576   -6.4017    0.0000 C   0  0
   28.5414   -6.8111    0.0000 C   0  0
   30.6865   -6.4078    0.0000 O   0  0
   27.1005  -10.1030    0.0000 O   0  0
   25.6848  -10.1000    0.0000 O   0  0
   24.2524   -7.6246    0.0000 O   0  0
   23.5377   -8.0368    0.0000 C   0  0  2  0  0  0
   22.8269   -7.6256    0.0000 O   0  0
   22.1122   -8.0377    0.0000 C   0  0  1  0  0  0
   22.1117   -8.8627    0.0000 C   0  0  2  0  0  0
   22.8260   -9.2756    0.0000 C   0  0  1  0  0  0
   23.5407   -8.8634    0.0000 C   0  0  1  0  0  0
   21.3979   -7.6248    0.0000 C   0  0
   21.3971   -9.2748    0.0000 O   0  0
   22.8256  -10.1006    0.0000 O   0  0
   24.2558   -9.2748    0.0000 O   0  0
   20.6832   -8.0369    0.0000 O   0  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
  7 18  2  0
  7  8  1  0
  3 19  1  0
  8  9  1  0
  1 20  1  0
  9 10  1  0
 21 20  1  1
 10  5  1  0
  9 11  1  6
  1  2  2  0
  2  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  3  6  2  0
 23 27  1  1
  5  4  2  0
 24 28  1  6
  4  1  1  0
 25 29  1  1
 11 12  2  0
 26 30  1  6
 12 13  1  0
 27 31  1  0
M  END
> <Source_Id>
C09099

> <Synonyms>
Naringenin 7-O-beta-D-glucoside
 Prunin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naringenin 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6102

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910582D

 44 56  0  0  1  0            999 V2000
   13.6857  -13.7073    0.0000 C   0  0
   13.6874  -14.4781    0.0000 C   0  0
   14.3586  -14.8600    0.0000 C   0  0
   14.3552  -13.3183    0.0000 C   0  0
   15.0264  -13.7043    0.0000 C   0  0
   15.0281  -14.4751    0.0000 C   0  0
   15.8098  -14.7607    0.0000 N   0  0
   16.2863  -14.1025    0.0000 C   0  0  2  0  0  0
   15.7983  -13.4454    0.0000 C   0  0  1  0  0  0
   17.6051  -12.2992    0.0000 C   0  0
   17.3029  -14.9252    0.0000 C   0  0  1  0  0  0
   17.1356  -12.8830    0.0000 C   0  0
   16.3691  -12.8010    0.0000 C   0  0  2  0  0  0
   16.9996  -14.2065    0.0000 C   0  0  2  0  0  0
   17.4461  -13.5870    0.0000 C   0  0  2  0  0  0
   18.2132  -13.5524    0.0000 C   0  0
   18.7215  -14.1254    0.0000 C   0  0
   17.9122  -15.2447    0.0000 O   0  0
   18.5878  -14.8741    0.0000 C   0  0
   16.0573  -12.1034    0.0000 N   0  0
   15.3067  -12.2176    0.0000 C   0  0
   15.0280  -12.9292    0.0000 C   0  0
   18.9393  -16.8010    0.0000 C   0  0
   18.9376  -16.0302    0.0000 C   0  0
   18.2664  -15.6400    0.0000 C   0  0
   18.2698  -17.1900    0.0000 C   0  0
   17.5986  -16.8040    0.0000 C   0  0
   17.5969  -16.0332    0.0000 C   0  0
   16.8152  -15.7476    0.0000 N   0  0
   16.3387  -16.4058    0.0000 C   0  0  2  0  0  0
   16.8267  -17.0629    0.0000 C   0  0  1  0  0  0
   15.0199  -18.2091    0.0000 C   0  0
   15.3221  -15.5832    0.0000 C   0  0  1  0  0  0
   15.4894  -17.6254    0.0000 C   0  0
   16.2559  -17.7032    0.0000 C   0  0  2  0  0  0
   15.6254  -16.2976    0.0000 C   0  0  2  0  0  0
   15.1789  -16.9171    0.0000 C   0  0  2  0  0  0
   14.4118  -16.9559    0.0000 C   0  0
   13.9035  -16.3829    0.0000 C   0  0
   14.7128  -15.2596    0.0000 O   0  0
   14.0372  -15.6259    0.0000 C   0  0
   16.5677  -18.4049    0.0000 N   0  0
   17.3183  -18.2907    0.0000 C   0  0
   17.5970  -17.5792    0.0000 C   0  0
 14  8  1  1
 15 12  1  1
 13 12  1  1
  1  2  1  0
  2  3  2  0
 23 24  1  0
 24 25  2  0
 25 28  1  0
 27 26  1  0
 26 23  2  0
 27 28  2  0
 14 15  1  0
  8  7  1  6
 15 16  1  0
 30 29  1  6
 30 31  1  0
 31 27  1  0
 28 29  1  0
  8  9  1  0
 16 17  2  0
 36 33  1  1
  9  5  1  0
  6  7  1  0
 17 19  1  0
 30 36  1  0
 37 34  1  1
 35 34  1  1
 18 19  1  0
 11 18  1  1
 36 37  1  0
  3  6  1  0
 37 38  1  0
 13 20  1  0
 38 39  2  0
  5  4  1  0
 20 21  1  0
 39 41  1  0
 40 41  1  0
 33 40  1  1
 11 14  1  0
 35 42  1  0
 21 22  1  0
 42 43  1  0
 43 44  1  0
 32 38  1  0
 42 32  1  0
 10 16  1  0
 20 10  1  0
  4  1  2  0
  7 33  1  0
 11 29  1  0
  5  6  2  0
 13  9  1  0
  9 22  1  1
 35 31  1  0
 31 44  1  1
M  END
> <Source_Id>
C09100

> <Synonyms>
Caracurine V

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caracurine V

> <Canonical_Smiles>
C1O[C@@H]2[C@@H]3[C@H]4C[C@@H]5N(CC[C@]56[C@H]3N([C@@H]7OCC=C8CN9CC[C@@]%10%11[C@@H]9C[C@@H]8[C@@H]7[C@@H]%10N2c%12ccccc%11%12)c%13ccccc6%13)CC4=C1

> <MMDid>
6103

> <Molecular_Formula>
C38H40N4O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.315126

$$$$

  SciTegic01210910582D

 47 53  0  0  1  0            999 V2000
    5.1527   -5.0643    0.0000 C   0  0  2  0  0  0
    5.8492   -5.4085    0.0000 C   0  0  2  0  0  0
    4.5465   -5.4189    0.0000 C   0  0  1  0  0  0
    5.8148   -4.6747    0.0000 O   0  0
    5.1017   -4.2927    0.0000 C   0  0  1  0  0  0
    6.5003   -4.9781    0.0000 C   0  0  2  0  0  0
    6.0176   -6.1664    0.0000 C   0  0  1  0  0  0
    4.2818   -6.1422    0.0000 C   0  0  2  0  0  0
    3.9404   -4.9402    0.0000 C   0  0
    6.4383   -2.6492    0.0000 C   0  0
    5.7492   -3.8547    0.0000 C   0  0  2  0  0  0
    4.4086   -3.9478    0.0000 C   0  0
    6.4486   -4.1996    0.0000 C   0  0  2  0  0  0
    7.1611   -5.2296    0.0000 O   0  0
    5.5286   -6.7629    0.0000 C   0  0  2  0  0  0
    6.2517   -6.8419    0.0000 O   0  0
    4.7534   -6.7560    0.0000 C   0  0  1  0  0  0
    3.5059   -6.1189    0.0000 C   0  0
    4.0630   -6.8383    0.0000 O   0  0
    3.2962   -5.3706    0.0000 C   0  0
    6.4451   -3.4245    0.0000 O   0  0
    6.4348   -1.8776    0.0000 C   0  0
    5.7424   -3.0831    0.0000 O   0  0
    7.1134   -3.8099    0.0000 C   0  0
    5.9079   -7.4311    0.0000 C   0  0
    4.7465   -7.5311    0.0000 O   0  0
    3.0238   -6.7216    0.0000 O   0  0
    2.5728   -5.1023    0.0000 C   0  0
    7.1030   -1.4914    0.0000 C   0  0
    5.0672   -2.7010    0.0000 C   0  0
    7.1099   -3.0348    0.0000 C   0  0
    7.7816   -4.1961    0.0000 C   0  0
    6.6865   -7.4311    0.0000 O   0  0
    7.7712   -1.8741    0.0000 C   0  0
    5.0569   -1.9259    0.0000 C   0  0
    4.4052   -3.0934    0.0000 O   0  0
    8.4361   -1.4845    0.0000 C   0  0
    5.7251   -1.5397    0.0000 C   0  0
    4.3879   -1.5431    0.0000 C   0  0
    9.1085   -1.8707    0.0000 C   0  0
    5.7217   -0.7680    0.0000 C   0  0
    4.3879   -0.7714    0.0000 C   0  0
    9.7733   -1.4810    0.0000 C   0  0
    5.0534   -0.3852    0.0000 C   0  0
   10.4449   -1.8638    0.0000 C   0  0
   11.1133   -1.4776    0.0000 C   0  0
   11.7815   -1.8603    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 11 23  1  1
 13 24  1  1
 15 25  1  1
 17 26  1  1
 18 27  2  0
 20 28  1  0
 22 29  1  0
 23 30  1  0
 24 31  1  0
 24 32  2  0
 25 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  2  0
 40 43  1  0
 41 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 10 14  1  0
 11 13  1  0
 13 21  1  6
 15 16  1  0
 15 17  1  0
 18 20  1  0
 42 44  1  0
M  END
> <Source_Id>
C09101

> <Synonyms>
Gnididilatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gnididilatin

> <Canonical_Smiles>
CCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]4(O1)[C@H](C)[C@@H](OC(=O)c7ccccc7)[C@@]3(O2)C(=C)C

> <MMDid>
6104

> <Molecular_Formula>
C37H48O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.32475

$$$$

  SciTegic01210910582D

 47 53  0  0  1  0            999 V2000
   18.0844  -14.8124    0.0000 C   0  0  2  0  0  0
   18.7878  -15.1538    0.0000 C   0  0  2  0  0  0
   17.4395  -15.1503    0.0000 C   0  0  1  0  0  0
   18.7493  -14.3971    0.0000 O   0  0
   18.0326  -14.0365    0.0000 C   0  0  1  0  0  0
   19.4292  -14.7158    0.0000 C   0  0  2  0  0  0
   18.9568  -15.9124    0.0000 C   0  0  1  0  0  0
   17.2051  -15.8917    0.0000 C   0  0  2  0  0  0
   16.8051  -14.6986    0.0000 C   0  0
   19.3740  -12.3951    0.0000 C   0  0
   18.6844  -13.5951    0.0000 C   0  0  2  0  0  0
   17.3395  -13.6917    0.0000 C   0  0
   19.3775  -13.9434    0.0000 C   0  0  2  0  0  0
   20.0691  -14.9457    0.0000 O   0  0
   18.4637  -16.5089    0.0000 C   0  0  2  0  0  0
   19.1875  -16.5914    0.0000 O   0  0
   17.6878  -16.5020    0.0000 C   0  0  1  0  0  0
   16.4292  -15.9020    0.0000 C   0  0
   17.0766  -16.5807    0.0000 O   0  0
   16.1844  -15.1641    0.0000 C   0  0
   19.3775  -13.1676    0.0000 O   0  0
   19.3671  -11.6193    0.0000 C   0  0
   18.6326  -12.8296    0.0000 O   0  0
   20.0223  -13.5124    0.0000 C   0  0
   18.6602  -17.2538    0.0000 C   0  0
   17.6809  -17.2745    0.0000 O   0  0
   15.9844  -16.5365    0.0000 O   0  0
   15.4430  -14.9331    0.0000 C   0  0
   20.0395  -11.2262    0.0000 C   0  0
   18.6982  -11.2365    0.0000 C   0  0
   17.9602  -12.4365    0.0000 C   0  0
   20.0154  -12.7296    0.0000 C   0  0
   20.6878  -13.8986    0.0000 C   0  0
   19.4292  -17.2538    0.0000 O   0  0
   20.0361  -10.4503    0.0000 C   0  0
   18.6947  -10.4572    0.0000 C   0  0
   17.2913  -12.8262    0.0000 C   0  0
   17.9602  -11.6607    0.0000 O   0  0
   19.3602  -10.0676    0.0000 C   0  0
   16.6189  -12.4365    0.0000 C   0  0
   15.9533  -12.8262    0.0000 C   0  0
   15.2809  -12.4365    0.0000 C   0  0
   14.6154  -12.8262    0.0000 C   0  0
   13.9395  -12.4365    0.0000 C   0  0
   13.2740  -12.8262    0.0000 C   0  0
   12.6051  -12.4365    0.0000 C   0  0
   11.9361  -12.8262    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 11 23  1  1
 13 24  1  1
 15 25  1  1
 17 26  1  1
 18 27  2  0
 20 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 24 32  1  0
 24 33  2  0
 25 34  1  0
 29 35  2  0
 30 36  1  0
 31 37  1  0
 31 38  2  0
 35 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 10 14  1  0
 11 13  1  0
 13 21  1  6
 15 16  1  0
 15 17  1  0
 18 20  1  0
 36 39  2  0
M  END
> <Source_Id>
C09102

> <Synonyms>
Gniditrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gniditrin

> <Canonical_Smiles>
CCC\C=C\C=C\C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@H]3C=C(C)C6=O)[C@]1(O4)C(=C)C)c7ccccc7

> <MMDid>
6105

> <Molecular_Formula>
C37H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.2778

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   16.4142  -15.3248    0.0000 C   0  0  1  0  0  0
   17.1861  -15.5521    0.0000 C   0  0  2  0  0  0
   16.2255  -14.5500    0.0000 C   0  0  2  0  0  0
   15.9213  -15.9590    0.0000 C   0  0
   17.7669  -14.9957    0.0000 C   0  0  1  0  0  0
   17.4286  -16.5863    0.0000 O   0  0
   15.4983  -14.2098    0.0000 C   0  0  1  0  0  0
   16.8031  -13.9919    0.0000 C   0  0
   15.1149  -15.9645    0.0000 C   0  0  2  0  0  0
   17.5751  -14.2193    0.0000 C   0  0
   17.0270  -17.2788    0.0000 C   0  0
   14.7873  -14.5590    0.0000 C   0  0  1  0  0  0
   14.6170  -15.3445    0.0000 C   0  0  1  0  0  0
   14.9252  -16.7418    0.0000 O   0  0
   17.4328  -17.9702    0.0000 C   0  0
   16.2271  -17.2831    0.0000 O   0  0
   14.0968  -14.1541    0.0000 C   0  0
   13.8175  -15.4252    0.0000 C   0  0
   14.4207  -16.1202    0.0000 O   0  0
   13.4998  -14.6890    0.0000 C   0  0  1  0  0  0
   13.0086  -15.4435    0.0000 C   0  0
   12.7185  -14.5161    0.0000 O   0  0
   13.6231  -16.2023    0.0000 C   0  0
   16.6386  -16.0928    0.0000 C   0  0
   17.9945  -15.7617    0.0000 C   0  0  2  0  0  0
   18.7768  -15.9490    0.0000 C   0  0
   18.2223  -16.5277    0.0000 O   0  0
   15.7974  -13.3331    0.0000 C   0  0
   15.3047  -13.3602    0.0000 O   0  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  1
 11 15  1  0
 11 16  2  0
 12 17  1  1
 13 18  1  0
 13 19  1  1
 17 20  1  0
 18 21  1  0
 20 22  1  1
  8 10  1  0
 12 13  1  0
 18 20  1  0
 18 23  1  0
  1  2  1  0
  1 24  1  1
  1  3  1  0
  5 25  1  1
 24 25  1  0
  1  4  1  0
 25 26  1  1
  2  5  1  0
 25 27  1  6
  2  6  1  6
  3  7  1  0
  7 28  1  1
  3  8  1  6
  7 29  1  6
  4  9  1  0
M  END
> <Source_Id>
C09103

> <Synonyms>
Grayanotoxin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Grayanotoxin I

> <Canonical_Smiles>
CC(=O)O[C@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O

> <MMDid>
6106

> <Molecular_Formula>
C22H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.246105

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    4.3724  -12.0141    0.0000 C   0  0  2  0  0  0
    4.3724  -12.8335    0.0000 C   0  0  2  0  0  0
    3.6607  -11.6065    0.0000 C   0  0  2  0  0  0
    5.0815  -11.6099    0.0000 C   0  0
    4.3621  -11.1913    0.0000 C   0  0
    3.6607  -13.2453    0.0000 C   0  0  1  0  0  0
    5.0780  -13.2453    0.0000 C   0  0  1  0  0  0
    2.9516  -12.0141    0.0000 C   0  0  1  0  0  0
    2.9482  -11.1982    0.0000 O   0  0
    5.7863  -12.0210    0.0000 C   0  0
    5.0884  -10.7905    0.0000 C   0  0
    2.9516  -12.8335    0.0000 C   0  0  2  0  0  0
    3.0723  -13.8260    0.0000 C   0  0
    5.7863  -12.8404    0.0000 C   0  0
    6.5023  -11.6203    0.0000 C   0  0
    5.8001  -10.3857    0.0000 C   0  0
    2.2357  -13.2487    0.0000 O   0  0
    6.5092  -10.8009    0.0000 O   0  0
    7.2038  -12.0245    0.0000 C   0  0
    5.8070   -9.5594    0.0000 O   0  0
    7.9163  -11.6134    0.0000 C   0  0
    7.2003  -12.8473    0.0000 C   0  0
    3.8708  -14.0500    0.0000 C   0  0
    4.8542  -14.0500    0.0000 O   0  0
    3.3595  -14.7122    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  1
 10 15  2  0
 11 16  1  0
 12 17  1  1
 15 18  1  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 19 22  1  0
  8  9  1  6
  8 12  1  0
 10 14  1  0
 16 18  1  0
  6 23  1  0
  1  2  1  0
  7 24  1  0
 23 24  1  0
  1  3  1  0
 23 25  2  0
M  END
> <Source_Id>
C09104

> <Synonyms>
Hallactone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hallactone A

> <Canonical_Smiles>
CC(C)C1=C2C[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@@H]5O[C@@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1

> <MMDid>
6107

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    5.5176  -12.1977    0.0000 C   0  0  2  0  0  0
    5.5210  -13.0198    0.0000 C   0  0  2  0  0  0
    4.8092  -11.7832    0.0000 C   0  0
    6.2293  -12.6018    0.0000 O   0  0
    6.2293  -11.7935    0.0000 C   0  0  2  0  0  0
    4.8092  -13.4206    0.0000 C   0  0  2  0  0  0
    4.1016  -12.1908    0.0000 C   0  0  2  0  0  0
    4.8161  -10.9645    0.0000 C   0  0
    6.2362  -10.9749    0.0000 O   0  0
    7.0169  -11.5797    0.0000 C   0  0  1  0  0  0
    4.1051  -13.0129    0.0000 C   0  0  2  0  0  0
    3.3898  -11.7797    0.0000 C   0  0
    4.0947  -11.3686    0.0000 C   0  0
    5.5279  -10.5603    0.0000 C   0  0
    7.0135  -10.7576    0.0000 C   0  0
    7.7280  -11.9908    0.0000 C   0  0
    7.8115  -11.3617    0.0000 O   0  0
    3.3898  -13.4206    0.0000 C   0  0  1  0  0  0
    2.6780  -12.1908    0.0000 C   0  0  1  0  0  0
    5.5348   -9.7417    0.0000 O   0  0
    7.4211  -10.0492    0.0000 S   0  0
    2.6780  -13.0129    0.0000 C   0  0  2  0  0  0
    2.6711  -13.8281    0.0000 C   0  0
    1.9628  -12.6053    0.0000 O   0  0
    7.0100   -9.3375    0.0000 C   0  0
    8.2432  -10.0492    0.0000 O   0  0
    6.6025  -10.0492    0.0000 O   0  0
    4.5917  -14.2208    0.0000 O   0  0
    3.6000  -14.2208    0.0000 C   0  0
    3.0928  -14.8831    0.0000 O   0  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  6
  5 10  1  0
 11  6  1  1
  7 12  1  0
  7 13  1  1
  8 14  1  0
 10 15  1  0
 10 16  1  1
 10 17  1  6
 11 18  1  0
 19 12  1  1
 14 20  2  0
 15 21  1  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 21 25  1  0
 21 26  2  0
 21 27  2  0
  2  4  1  6
  7 11  1  0
  9 14  1  0
 19 22  1  0
 22 24  1  1
  6 28  1  1
  1  2  1  0
 18 29  1  0
 29 28  1  0
  1  3  1  0
 29 30  2  0
M  END
> <Source_Id>
C09105

> <Synonyms>
Hallactone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hallactone B

> <Canonical_Smiles>
C[C@](O)(CS(=O)(=O)C)[C@H]1OC(=O)C=C2[C@@]3(C)C[C@@H]4O[C@@H]4[C@@]5(C)[C@@H]3[C@H](OC5=O)[C@H]6O[C@@]126

> <MMDid>
6108

> <Molecular_Formula>
C20H24O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.114106

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    5.0239  -12.3300    0.0000 C   0  0  1  0  0  0
    5.8040  -12.0506    0.0000 C   0  0  1  0  0  0
    4.2371  -12.6168    0.0000 C   0  0
    5.5316  -12.9927    0.0000 C   0  0
    4.5060  -11.6740    0.0000 C   0  0
    5.7799  -11.2154    0.0000 N   0  0
    6.5427  -12.4368    0.0000 C   0  0
    4.2612  -13.4520    0.0000 C   0  0
    3.5018  -12.2231    0.0000 C   0  0
    5.0619  -13.6865    0.0000 N   0  0
    6.1109  -13.5796    0.0000 O   0  0
    4.9757  -10.9844    0.0000 C   0  0
    6.4875  -10.7733    0.0000 C   0  0
    7.2468  -12.0024    0.0000 C   0  0  1  0  0  0
    3.5605  -13.8865    0.0000 C   0  0
    2.7907  -12.6685    0.0000 C   0  0
    7.2192  -11.1671    0.0000 C   0  0  2  0  0  0
    7.9786  -12.3920    0.0000 C   0  0
    2.8218  -13.5003    0.0000 C   0  0
    2.0591  -12.2713    0.0000 O   0  0
    7.9261  -10.7250    0.0000 C   0  0  1  0  0  0
    8.6855  -11.9575    0.0000 C   0  0
    8.0061  -13.2203    0.0000 C   0  0
    2.1142  -13.9383    0.0000 O   0  0
    1.3556  -12.7134    0.0000 C   0  0
    8.6613  -11.1257    0.0000 O   0  0
    7.8916   -9.8899    0.0000 C   0  0
    8.7372  -13.6107    0.0000 O   0  0
    7.2951  -13.6589    0.0000 O   0  0
    1.3832  -13.5486    0.0000 C   0  0
    8.7682  -14.4393    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
 14  7  1  1
  8 15  2  0
  9 16  1  0
 17 13  1  1
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  6
 23 28  1  0
 23 29  2  0
 24 30  1  0
  6 12  1  0
  8 10  1  0
 14 17  1  0
 16 19  2  0
 22 26  1  0
 28 31  1  0
M  END
> <Source_Id>
C09106

> <Synonyms>
Carapanaubine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carapanaubine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc5cc(OC)c(OC)cc45

> <MMDid>
6109

> <Molecular_Formula>
C23H28N2O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.194738

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   15.9852  -13.1597    0.0000 C   0  0
   15.9622  -13.8243    0.0000 C   0  0  2  0  0  0
   16.5292  -13.3219    0.0000 C   0  0  1  0  0  0
   17.3856  -13.5717    0.0000 C   0  0
   17.6545  -12.9401    0.0000 C   0  0
   16.9471  -12.6989    0.0000 C   0  0
   14.0153  -13.3805    0.0000 C   0  0
   14.7412  -14.4008    0.0000 N   0  0
   14.0161  -14.1505    0.0000 C   0  0
   13.3509  -12.9875    0.0000 C   0  0
   13.3509  -14.5351    0.0000 C   0  0
   12.6836  -13.3805    0.0000 C   0  0
   12.6836  -14.1505    0.0000 C   0  0
   15.1947  -13.7721    0.0000 C   0  0
   14.7537  -13.1491    0.0000 C   0  0
   14.9704  -12.4088    0.0000 C   0  0
   15.6809  -12.1116    0.0000 C   0  0
   16.3951  -12.4457    0.0000 N   0  0
   16.9125  -11.4458    0.0000 C   0  0
   15.7374  -14.6416    0.0000 C   0  0
   16.3375  -15.2458    0.0000 O   0  0
   16.1208  -16.0708    0.0000 C   0  0
   14.9125  -14.8625    0.0000 O   0  0
   17.7684  -14.3712    0.0000 C   0  0
   18.6532  -14.4460    0.0000 C   0  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
 17 18  1  0
  3 18  1  6
  9 11  1  0
 10 12  2  0
 11 13  2  0
  8  9  1  0
 12 13  1  0
 15  7  1  0
 18 19  1  6
 14 15  2  0
 14  8  1  0
 15 16  1  0
  2 20  1  1
 14  2  1  0
 20 21  1  0
  7  9  2  0
 21 22  1  0
 16 17  1  0
 20 23  2  0
  7 10  1  0
  3  4  1  0
  4 24  1  0
  4  5  2  0
 24 25  1  0
 19  6  1  0
  5  6  1  0
M  END
> <Source_Id>
C09107

> <Synonyms>
Catharanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Catharanthine

> <Canonical_Smiles>
CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@@H]13)C(=O)OC

> <MMDid>
6110

> <Molecular_Formula>
C21H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.183778

$$$$

  SciTegic01210910582D

 42 47  0  0  1  0            999 V2000
   13.7434  -15.8040    0.0000 C   0  0  2  0  0  0
   14.4358  -16.1413    0.0000 C   0  0  1  0  0  0
   13.0552  -16.1240    0.0000 C   0  0  1  0  0  0
   14.4082  -15.4185    0.0000 O   0  0
   13.6917  -15.0365    0.0000 C   0  0  1  0  0  0
   14.6005  -16.8915    0.0000 C   0  0  1  0  0  0
   15.0723  -15.7178    0.0000 C   0  0  2  0  0  0
   12.8759  -16.8716    0.0000 C   0  0  2  0  0  0
   12.4008  -15.7212    0.0000 C   0  0
   15.0102  -13.4117    0.0000 C   0  0
   14.3358  -14.6061    0.0000 C   0  0
   13.0034  -14.6992    0.0000 C   0  0
   14.1151  -17.4805    0.0000 C   0  0  2  0  0  0
   14.8348  -17.5629    0.0000 O   0  0
   15.0206  -14.9469    0.0000 C   0  0  2  0  0  0
   15.7405  -16.0512    0.0000 O   0  0
   13.3475  -17.4805    0.0000 C   0  0  1  0  0  0
   12.1117  -16.9260    0.0000 C   0  0
   12.7516  -17.5557    0.0000 O   0  0
   11.8159  -16.2206    0.0000 C   0  0
   15.0137  -14.1793    0.0000 O   0  0
   14.9895  -12.6512    0.0000 C   0  0
   14.3116  -18.2238    0.0000 C   0  0
   15.6888  -14.5544    0.0000 C   0  0
   13.3406  -18.2411    0.0000 O   0  0
   11.7056  -17.5839    0.0000 O   0  0
   11.0725  -16.0419    0.0000 C   0  0
   15.6474  -12.2553    0.0000 C   0  0
   15.0723  -18.2238    0.0000 O   0  0
   15.6853  -13.7904    0.0000 C   0  0
   16.3460  -14.9434    0.0000 C   0  0
   15.6302  -11.4947    0.0000 C   0  0
   16.2805  -11.0885    0.0000 C   0  0
   16.2598  -10.3263    0.0000 C   0  0
   16.9246   -9.9466    0.0000 C   0  0
   17.5818  -10.3263    0.0000 C   0  0
   18.2424   -9.9417    0.0000 C   0  0
   18.9072  -10.3214    0.0000 C   0  0
   19.5678   -9.9466    0.0000 C   0  0
   20.2326  -10.3263    0.0000 C   0  0
   20.8967   -9.9402    0.0000 C   0  0
   21.5539  -10.3199    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 13 23  1  1
 15 24  1  1
 17 25  1  1
 18 26  2  0
 20 27  1  0
 22 28  2  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 28 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 21  1  6
 18 20  1  0
M  END
> <Source_Id>
C09108

> <Synonyms>
Huratoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Huratoxin

> <Canonical_Smiles>
CCCCCCCCC\C=C\C=C\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C

> <MMDid>
6111

> <Molecular_Formula>
C34H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.33492

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    2.7926  -12.6302    0.0000 C   0  0  1  0  0  0
    2.7891  -11.8108    0.0000 C   0  0  1  0  0  0
    3.4974  -13.0413    0.0000 C   0  0  1  0  0  0
    2.0766  -13.0413    0.0000 C   0  0  1  0  0  0
    3.4974  -11.4025    0.0000 C   0  0  2  0  0  0
    2.0766  -11.3990    0.0000 C   0  0
    2.7822  -10.9914    0.0000 C   0  0
    4.2065  -12.6371    0.0000 C   0  0
    1.3607  -12.6302    0.0000 C   0  0
    1.3572  -13.4496    0.0000 C   0  0
    4.2065  -11.8177    0.0000 C   0  0
    3.5043  -10.5831    0.0000 C   0  0
    3.4905  -12.2184    0.0000 O   0  0
    1.3607  -11.8108    0.0000 C   0  0
    4.9182  -11.4128    0.0000 C   0  0
    4.2203  -10.1823    0.0000 C   0  0
    4.9182  -10.5934    0.0000 C   0  0  2  0  0  0
    5.6307  -10.1789    0.0000 C   0  0
    4.9182   -9.7706    0.0000 C   0  0
    6.3432  -10.5900    0.0000 C   0  0
    7.0482  -10.1789    0.0000 O   0  0
    7.7607  -10.5865    0.0000 S   0  0
    7.7572   -9.7602    0.0000 O   0  0
    7.7572  -11.4059    0.0000 O   0  0
    8.4690  -10.1789    0.0000 O   0  5
    2.2917  -13.8458    0.0000 C   0  0
    3.2750  -13.8458    0.0000 O   0  0
    1.7806  -14.5083    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
  8 11  2  0
  9 14  1  0
 16 17  1  0
  4 26  1  0
  1  2  1  0
  3 27  1  0
 26 27  1  0
  1  3  1  0
 26 28  2  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C09109

> <Synonyms>
Hymatoxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymatoxin A

> <Canonical_Smiles>
C[C@]1(CCOS(=O)(=O)[O-])CC[C@@]2(O)C(=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C1

> <MMDid>
6112

> <Molecular_Formula>
C20H29O7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
413.162852

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    4.7061  -11.7595    0.0000 C   0  0  1  0  0  0
    3.9889  -12.1733    0.0000 C   0  0  1  0  0  0
    5.4199  -12.1802    0.0000 C   0  0
    4.7130  -10.9319    0.0000 C   0  0  2  0  0  0
    4.6992  -12.5871    0.0000 C   0  0
    3.9855  -13.0009    0.0000 C   0  0  1  0  0  0
    3.2717  -11.7560    0.0000 C   0  0
    5.4199  -13.0078    0.0000 C   0  0
    6.1372  -11.7698    0.0000 C   0  0
    5.4303  -10.5285    0.0000 C   0  0
    3.9992  -10.5147    0.0000 O   0  0
    3.2717  -13.4147    0.0000 C   0  0
    4.6992  -13.4181    0.0000 C   0  0
    3.9717  -13.8285    0.0000 O   0  0
    2.5510  -12.1733    0.0000 C   0  0
    6.1372  -13.4216    0.0000 O   0  0
    6.1441  -10.9457    0.0000 C   0  0  2  0  0  0
    2.5510  -13.0009    0.0000 C   0  0
    2.8475  -14.1319    0.0000 C   0  0
    3.4820  -14.2147    0.0000 C   0  0
    6.1406  -10.1147    0.0000 C   0  0
    6.8542  -10.5250    0.0000 C   0  0
    7.5733  -10.9294    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  1
  6 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  2  0
  9 17  1  0
 12 18  1  0
 12 19  1  0
 12 20  1  0
 17 21  1  6
  8 13  1  0
 10 17  1  0
 15 18  1  0
 17 22  1  1
  1  2  1  0
 22 23  2  0
M  END
> <Source_Id>
C09110

> <Synonyms>
Ineketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ineketone

> <Canonical_Smiles>
CC1(C)CCC[C@@H]2[C@]1(O)CC(=O)C3=C[C@@](C)(C[C@H](O)[C@@]23C)C=C

> <MMDid>
6113

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    6.4819  -12.3802    0.0000 C   0  0  2  0  0  0
    5.7841  -11.9712    0.0000 C   0  0  2  0  0  0
    7.1832  -11.9816    0.0000 C   0  0
    6.4819  -13.1918    0.0000 C   0  0
    5.0751  -12.3733    0.0000 C   0  0  1  0  0  0
    5.7909  -11.1596    0.0000 C   0  0  1  0  0  0
    7.1901  -11.1734    0.0000 C   0  0  1  0  0  0
    5.7772  -13.5945    0.0000 C   0  0
    5.0717  -13.1849    0.0000 C   0  0  2  0  0  0
    4.3773  -11.9678    0.0000 C   0  0  1  0  0  0
    5.0682  -11.5582    0.0000 C   0  0
    6.4957  -10.7603    0.0000 C   0  0
    5.0889  -10.7465    0.0000 O   0  0
    5.7737  -14.4096    0.0000 O   0  0
    4.3773  -13.5945    0.0000 C   0  0
    3.6684  -12.3733    0.0000 C   0  0
    4.3704  -11.1561    0.0000 O   0  0
    3.6684  -13.1849    0.0000 C   0  0  2  0  0  0
    4.5835  -14.3751    0.0000 C   0  0
    3.9608  -14.2966    0.0000 C   0  0
    3.9608  -10.4507    0.0000 C   0  0
    2.9595  -13.5876    0.0000 O   0  0
    4.3635   -9.7529    0.0000 C   0  0
    3.1491  -10.4542    0.0000 O   0  0
    2.2651  -13.1815    0.0000 C   0  0
    1.5638  -13.5842    0.0000 C   0  0
    2.2685  -12.3698    0.0000 O   0  0
    7.1792  -12.7833    0.0000 C   0  0
    7.8875  -11.5750    0.0000 C   0  0
    8.6683  -11.3678    0.0000 C   0  0
    7.3857  -13.5643    0.0000 O   0  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  6
  8 14  2  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 15 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  1
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
  7 12  1  0
  9  8  1  6
 16 18  1  0
  1 28  1  1
  1  2  1  0
  7 29  1  1
 28 29  1  0
  1  3  1  0
 29 30  2  0
  1  4  1  0
 28 31  2  0
M  END
> <Source_Id>
C09111

> <Synonyms>
Inflexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inflexin

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2(C)[C@@H]3[C@H](O)C[C@@H]4C[C@@]3(CC(=O)[C@@H]2C1(C)C)C(=O)C4=C

> <MMDid>
6114

> <Molecular_Formula>
C24H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.214805

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.4897    0.0793    0.0000 C   0  0  2  0  0  0
   -0.6862   -0.7310    0.0000 C   0  0  2  0  0  0
    0.2552    0.4241    0.0000 C   0  0
   -0.4966    0.9103    0.0000 C   0  0  1  0  0  0
   -1.2000    0.5138    0.0000 C   0  0
   -0.1759   -1.3862    0.0000 C   0  0  1  0  0  0
   -1.5138   -0.7931    0.0000 C   0  0  2  0  0  0
   -0.9103   -1.5379    0.0000 O   0  0
    1.0035    0.0552    0.0000 C   0  0  2  0  0  0
    0.2655    1.2552    0.0000 O   0  0
   -0.0862    1.6310    0.0000 C   0  0
   -1.0862    1.5035    0.0000 C   0  0
   -1.8310   -0.0241    0.0000 C   0  0
    0.6586   -1.3897    0.0000 C   0  0
   -0.1793   -2.2103    0.0000 O   0  0
   -1.9552   -1.5138    0.0000 O   0  0
    0.9966    0.8897    0.0000 C   0  0  1  0  0  0
    1.1862   -0.7517    0.0000 C   0  0
    0.5828    1.6103    0.0000 C   0  0  2  0  0  0
   -2.6517    0.1724    0.0000 C   0  0
    1.0103   -2.1414    0.0000 C   0  0
    1.4103    1.6172    0.0000 C   0  0
    1.8345   -2.1414    0.0000 O   0  0
    2.2379    1.6172    0.0000 C   0  0
    1.8207    2.3414    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  9  3  1  6
  3 10  2  0
  4 11  1  0
  4 12  1  6
  5 13  2  0
  6 14  1  0
  6 15  1  1
  7 16  1  1
  9 17  1  0
  9 18  1  0
 19 11  1  1
 13 20  1  0
 14 21  1  0
 17 22  1  1
 21 23  1  0
 22 24  1  0
 22 25  1  0
  7 13  1  0
 14 18  2  0
 17 19  1  0
 19 22  1  0
M  END
> <Source_Id>
C09112

> <Synonyms>
Ingenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ingenol

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(=C[C@@]14C3=O)C)C2(C)C

> <MMDid>
6115

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910582D

 41 46  0  0  1  0            999 V2000
   15.5357  -14.9578    0.0000 C   0  0  2  0  0  0
   15.3460  -15.7620    0.0000 C   0  0  1  0  0  0
   16.2880  -14.5984    0.0000 C   0  0
   15.5322  -14.1191    0.0000 C   0  0  1  0  0  0
   14.8246  -14.5191    0.0000 C   0  0
   14.5142  -15.8309    0.0000 C   0  0  2  0  0  0
   15.8495  -16.4171    0.0000 C   0  0  1  0  0  0
   15.2107  -16.5027    0.0000 O   0  0
   17.0371  -14.9716    0.0000 C   0  0  2  0  0  0
   16.2949  -13.8465    0.0000 O   0  0
   15.9467  -13.3943    0.0000 C   0  0
   14.9349  -13.5253    0.0000 C   0  0
   14.1893  -15.0612    0.0000 C   0  0
   14.5073  -16.6626    0.0000 O   0  0
   16.6846  -16.4206    0.0000 C   0  0
   15.8426  -17.2454    0.0000 O   0  0
   17.0302  -14.1363    0.0000 C   0  0  1  0  0  0
   17.2164  -15.7861    0.0000 C   0  0
   16.6053  -13.4115    0.0000 C   0  0  2  0  0  0
   13.3818  -14.8605    0.0000 C   0  0
   13.7824  -17.0695    0.0000 C   0  0
   17.4026  -16.8419    0.0000 C   0  0
   17.4405  -13.4046    0.0000 C   0  0
   13.0645  -16.6592    0.0000 C   0  0
   13.7790  -17.9047    0.0000 O   0  0
   18.1240  -16.4206    0.0000 O   0  0
   17.8551  -12.6797    0.0000 C   0  0
   18.2723  -13.4046    0.0000 C   0  0
   18.8454  -16.8419    0.0000 C   0  0
   19.5634  -16.4206    0.0000 C   0  0
   18.8385  -17.6737    0.0000 O   0  0
   13.0651  -15.8327    0.0000 C   0  0
   12.3471  -15.4183    0.0000 C   0  0
   11.6307  -15.8354    0.0000 C   0  0
   11.6323  -16.6629    0.0000 C   0  0
   12.3502  -17.0732    0.0000 C   0  0
   20.2815  -16.8330    0.0000 C   0  0
   20.9995  -16.4117    0.0000 C   0  0
   20.9951  -15.5807    0.0000 C   0  0
   20.2727  -15.1712    0.0000 C   0  0
   19.5548  -15.5884    0.0000 C   0  0
  4 11  1  0
  4 12  1  6
  5 13  2  0
  6 14  1  1
  7 15  1  0
  7 16  1  1
  9 17  1  0
  9 18  1  0
 19 11  1  1
 13 20  1  0
 14 21  1  0
 15 22  1  0
 17 23  1  1
 21 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
  6 13  1  0
 15 18  2  0
 17 19  1  0
 19 23  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
 24 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 24  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  9  3  1  6
  3 10  2  0
 30 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 30  1  0
M  END
> <Source_Id>
C09113

> <Synonyms>
Ingenol 3,20-dibenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ingenol 3,20-dibenzoate

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]5(O)[C@@H](OC(=O)c6ccccc6)C(=C[C@@]15C3=O)C)C2(C)C

> <MMDid>
6116

> <Molecular_Formula>
C34H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.246105

$$$$

  SciTegic01210910582D

 37 43  0  0  1  0            999 V2000
   10.2126   -8.5434    0.0000 C   0  0  2  0  0  0
   10.2161   -9.3641    0.0000 C   0  0  2  0  0  0
    9.5057   -8.1262    0.0000 C   0  0
   10.9230   -8.9469    0.0000 O   0  0
   10.9299   -8.1400    0.0000 C   0  0  1  0  0  0
    9.4954   -9.7779    0.0000 C   0  0  2  0  0  0
    8.7885   -8.5365    0.0000 C   0  0  2  0  0  0
    9.5092   -7.3055    0.0000 C   0  0
   11.6402   -8.5503    0.0000 C   0  0  1  0  0  0
   10.9367   -7.3158    0.0000 O   0  0
    8.7850   -9.3607    0.0000 C   0  0  2  0  0  0
    9.2747  -10.5710    0.0000 O   0  0
    8.0712   -8.1262    0.0000 C   0  0  1  0  0  0
    8.7816   -7.7124    0.0000 C   0  0
   10.2264   -6.8986    0.0000 C   0  0
   12.3505   -8.1365    0.0000 O   0  0
   11.6333   -9.3745    0.0000 C   0  0
    8.0747   -9.7745    0.0000 C   0  0  1  0  0  0
    8.2850  -10.5710    0.0000 C   0  0
    7.3609   -8.5365    0.0000 C   0  0  2  0  0  0
    7.3574   -7.7158    0.0000 O   0  0
   10.2333   -6.0745    0.0000 O   0  0
   13.0643   -8.5503    0.0000 C   0  0  2  0  0  0
    7.3609   -9.3607    0.0000 C   0  0  2  0  0  0
    7.6540  -10.4883    0.0000 C   0  0
    7.7816  -11.2227    0.0000 O   0  0
   13.0609   -9.3745    0.0000 O   0  0
   13.7816   -8.1400    0.0000 C   0  0  1  0  0  0
    6.6471   -9.7745    0.0000 O   0  0
   13.7712   -9.7917    0.0000 C   0  0  1  0  0  0
   14.4919   -8.5572    0.0000 C   0  0  2  0  0  0
   13.7850   -7.3158    0.0000 O   0  0
   14.4885   -9.3814    0.0000 C   0  0  2  0  0  0
   13.7678  -10.6158    0.0000 C   0  0
   15.2092   -8.1469    0.0000 O   0  0
   15.2023   -9.7986    0.0000 O   0  0
   14.4747  -11.0227    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  6
 11  6  1  1
  6 12  1  1
  7 13  1  0
  7 14  1  1
  8 15  1  0
  9 16  1  0
  9 17  1  1
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  1
 15 22  2  0
 23 16  1  1
 18 24  1  0
 18 25  1  6
 19 26  2  0
 23 27  1  0
 23 28  1  0
 24 29  1  1
 27 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  0
 30 34  1  1
 31 35  1  1
 33 36  1  6
 34 37  1  0
  2  4  1  6
  7 11  1  0
 10 15  1  0
 18 19  1  0
 20 21  1  1
 20 24  1  0
 31 33  1  0
M  END
> <Source_Id>
C09114

> <Synonyms>
Inumakilactone A glycoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inumakilactone A glycoside

> <Canonical_Smiles>
C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2OC(=O)C=C3[C@@]4(C)[C@@H]5O[C@@H]5[C@H](O)[C@@]6(C)[C@@H]4[C@H](OC6=O)[C@H]7O[C@@]237

> <MMDid>
6117

> <Molecular_Formula>
C24H30O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.168645

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
    6.4792  -11.9772    0.0000 C   0  0  2  0  0  0
    5.7883  -11.5717    0.0000 C   0  0  2  0  0  0
    7.1846  -11.5855    0.0000 C   0  0  1  0  0  0
    6.4792  -12.7853    0.0000 C   0  0  1  0  0  0
    5.0828  -11.9703    0.0000 C   0  0  1  0  0  0
    5.7951  -10.7669    0.0000 C   0  0
    7.1915  -10.7773    0.0000 C   0  0  1  0  0  0
    7.8790  -11.9841    0.0000 O   0  0
    5.7814  -13.1915    0.0000 C   0  0
    7.1777  -13.1915    0.0000 O   0  0
    5.0793  -12.7784    0.0000 C   0  0  2  0  0  0
    4.3884  -11.5717    0.0000 C   0  0  2  0  0  0
    5.0759  -11.1621    0.0000 C   0  0
    6.4930  -10.3642    0.0000 C   0  0
    4.3884  -13.1880    0.0000 C   0  0
    3.6829  -11.9703    0.0000 C   0  0
    4.3815  -10.7635    0.0000 O   0  0
    3.6829  -12.7784    0.0000 C   0  0  2  0  0  0
    3.9719  -13.8824    0.0000 C   0  0
    4.5945  -13.9652    0.0000 C   0  0
    2.9885  -13.1880    0.0000 O   0  0
    2.2796  -12.7784    0.0000 C   0  0
    1.5852  -13.1880    0.0000 C   0  0
    2.2762  -11.9703    0.0000 O   0  0
    7.1833  -12.3833    0.0000 C   0  0
    7.8875  -11.1792    0.0000 C   0  0
    7.7542  -12.9583    0.0000 O   0  0
    8.7000  -11.1792    0.0000 C   0  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  6
 15 18  1  0
 15 19  1  0
 15 20  1  0
 18 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7 14  1  0
 11  9  1  6
 16 18  1  0
  1 25  1  1
  1  2  1  0
  7 26  1  1
 25 26  1  0
  1  3  1  0
 25 27  2  0
  1  4  1  0
 26 28  2  0
M  END
> <Source_Id>
C09115

> <Synonyms>
Isodomedin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isodomedin

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](O)[C@@]3([C@H](O)C[C@@H]2C1(C)C)C(=O)C4=C

> <MMDid>
6118

> <Molecular_Formula>
C22H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.21989

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    3.0896  -13.8286    0.0000 C   0  0
    3.8124  -13.4620    0.0000 O   0  0
    2.3876  -13.4245    0.0000 C   0  0
    3.0896  -14.6370    0.0000 O   0  0
    1.6857  -13.8286    0.0000 C   0  0
    1.6857  -14.6370    0.0000 C   0  0
    2.3876  -12.6161    0.0000 C   0  0
    5.4458  -13.2542    0.0000 O   0  0
    6.1478  -12.8500    0.0000 C   0  0
    6.8456  -13.2542    0.0000 C   0  0
    3.8057  -12.6026    0.0000 C   0  0
    3.1162  -12.9318    0.0000 C   0  0
    4.8125   -9.9416    0.0000 C   0  0
    5.5413   -9.5250    0.0000 C   0  0
    6.2615   -9.9416    0.0000 C   0  0
    6.2580  -10.7792    0.0000 C   0  0
    6.9832  -11.1989    0.0000 O   0  0
    7.7161  -10.7853    0.0000 C   0  0
    7.7196   -9.9477    0.0000 C   0  0
    6.9944   -9.5281    0.0000 C   0  0
    5.5413  -11.1959    0.0000 C   0  0
    4.8168  -10.7772    0.0000 C   0  0
    4.1942  -11.3345    0.0000 O   0  0
    4.5350  -12.1007    0.0000 C   0  0  1  0  0  0
    5.3628  -12.0176    0.0000 C   0  0  2  0  0  0
    8.4413  -11.2050    0.0000 O   0  0
    6.1352  -12.0145    0.0000 O   0  0
    3.2415  -12.0746    0.0000 C   0  0
    7.5476  -12.8500    0.0000 C   0  0
    6.8456  -14.0625    0.0000 C   0  0
    6.1478  -14.4667    0.0000 C   0  0
  1  2  1  0
  3  7  1  0
  1  4  2  0
  8  9  2  0
  3  5  2  0
 11  2  1  0
 24 11  1  1
 17 18  1  0
 18 19  1  0
 25 27  1  1
 19 20  2  0
 27  9  1  0
 20 15  1  0
 13 22  1  0
 21 16  1  0
 15 14  1  0
 14 13  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 15 16  2  0
 18 26  2  0
 16 17  1  0
  9 10  1  0
 11 28  1  0
  1  3  1  0
 10 29  1  0
  5  6  1  0
 10 30  2  0
 11 12  1  0
 30 31  1  0
M  END
> <Source_Id>
C09116

> <Synonyms>
Archangelicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Archangelicin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@H](Oc2ccc3C=CC(=O)Oc3c12)C(C)(C)OC(=O)\C(=C/C)\C

> <MMDid>
6119

> <Molecular_Formula>
C24H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.167855

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   13.4178  -11.4150    0.0000 C   0  0  2  0  0  0
   14.1296  -11.0004    0.0000 C   0  0  1  0  0  0
   12.6991  -11.0004    0.0000 C   0  0  1  0  0  0
   13.4178  -12.2516    0.0000 C   0  0  1  0  0  0
   14.1331  -10.1672    0.0000 C   0  0  2  0  0  0
   14.8525  -11.4184    0.0000 C   0  0  2  0  0  0
   12.6991  -10.1672    0.0000 O   0  0
   11.9728  -11.4184    0.0000 C   0  0
   12.6991  -12.6703    0.0000 C   0  0
   14.1365  -12.6668    0.0000 C   0  0
   14.8594   -9.7520    0.0000 C   0  0
   13.4178   -9.7486    0.0000 C   0  0
   14.3517   -9.3582    0.0000 C   0  0
   15.5753  -11.0039    0.0000 C   0  0
   14.8517  -11.9628    0.0000 O   0  0
   11.9763  -12.2516    0.0000 C   0  0
   13.1068  -13.3820    0.0000 C   0  0
   12.2736  -13.3820    0.0000 C   0  0
   14.1331  -13.5000    0.0000 O   0  0
   15.5788  -10.1707    0.0000 C   0  0  1  0  0  0
   13.4109   -8.9154    0.0000 O   0  0
   15.3573   -9.3616    0.0000 C   0  0
   13.9608   -8.6940    0.0000 O   0  0
   15.8615   -8.6974    0.0000 C   0  0
   14.1375  -11.7917    0.0000 C   0  0
   14.5583  -12.5542    0.0000 O   0  0
   15.3917  -12.5542    0.0000 C   0  0
   15.8083  -13.2792    0.0000 C   0  0
   15.8457  -11.8771    0.0000 O   0  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  6
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  2  0
 11 20  1  0
 12 21  2  0
 13 22  1  0
 13 23  2  0
 22 24  2  0
  7 12  1  0
  9 16  1  0
 14 20  1  0
 20 22  1  6
  1 25  1  6
  1  2  1  0
 25 26  1  0
  1  3  1  0
 26 27  1  0
  1  4  1  0
 27 28  1  0
  2  5  1  0
 27 29  2  0
M  END
> <Source_Id>
C09117

> <Synonyms>
Isodonal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isodonal

> <Canonical_Smiles>
CC(=O)OC[C@@]12[C@H](CCC(C)(C)[C@H]1C=O)OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@@H]23)C(=C)C4=O

> <MMDid>
6120

> <Molecular_Formula>
C22H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.183505

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    3.5124  -12.5191    0.0000 C   0  0  2  0  0  0
    3.5158  -11.6880    0.0000 C   0  0  1  0  0  0
    2.7986  -12.9363    0.0000 C   0  0  2  0  0  0
    4.2227  -12.9398    0.0000 C   0  0
    4.2331  -11.2811    0.0000 C   0  0  2  0  0  0
    2.7986  -11.2777    0.0000 C   0  0
    3.5089  -10.8605    0.0000 C   0  0
    2.0779  -12.5225    0.0000 C   0  0
    4.9434  -12.5294    0.0000 C   0  0
    4.9434  -11.7018    0.0000 C   0  0
    4.2365  -10.4536    0.0000 C   0  0
    2.0779  -11.6880    0.0000 C   0  0
    5.6641  -11.2915    0.0000 C   0  0
    4.9572  -10.0432    0.0000 C   0  0
    5.6710  -10.4639    0.0000 C   0  0  1  0  0  0
    5.6676   -9.6363    0.0000 C   0  0
    3.0083  -13.7292    0.0000 C   0  0
    2.5792  -13.7292    0.0000 C   0  0
    2.7917  -14.5250    0.0000 O   0  0
    1.7542  -13.7254    0.0000 O   0  0
    6.3833  -10.0458    0.0000 C   0  0
    7.1007  -10.4532    0.0000 C   0  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  1
  8 12  1  0
  9 10  2  0
 14 15  1  0
  3 17  1  1
  1  2  1  0
  3 18  1  6
  1  3  1  0
 18 19  1  0
  1  4  1  1
 18 20  2  0
 15 21  1  6
  2  5  1  0
 21 22  2  0
M  END
> <Source_Id>
C09118

> <Synonyms>
Isopimaric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopimaric acid

> <Canonical_Smiles>
C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1)C=C

> <MMDid>
6121

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.4034    0.6862    0.0000 C   0  0  2  0  0  0
    0.9897    0.1069    0.0000 C   0  0  1  0  0  0
   -0.4310    0.6931    0.0000 C   0  0
    0.7690    1.4207    0.0000 C   0  0
   -0.1931    1.2828    0.0000 C   0  0
    1.7138    0.4897    0.0000 C   0  0
    1.2000   -0.6931    0.0000 C   0  0
   -1.0172    0.1103    0.0000 C   0  0  2  0  0  0
   -0.7483    1.4586    0.0000 O   0  0
    1.5793    1.3000    0.0000 C   0  0
    0.3897    2.1586    0.0000 O   0  0
    2.5138    0.7069    0.0000 C   0  0
    2.1241   -0.2241    0.0000 C   0  0
    0.7793   -1.4034    0.0000 C   0  0
   -1.2276   -0.6828    0.0000 C   0  0
   -1.7069    0.5586    0.0000 C   0  0
   -0.0241   -1.6207    0.0000 C   0  0
    1.2828   -2.0655    0.0000 O   0  0
   -2.0517   -0.7276    0.0000 C   0  0
   -0.8241   -1.4034    0.0000 C   0  0
   -2.3448    0.0414    0.0000 C   0  0  2  0  0  0
   -0.0241   -2.4483    0.0000 C   0  0
   -3.1448    0.2586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  6
 14 17  1  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 21 23  1  6
  6 10  1  0
 17 20  2  0
 19 21  1  0
M  END
> <Source_Id>
C09119

> <Synonyms>
Jatrophatrione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jatrophatrione

> <Canonical_Smiles>
C[C@@H]1C[C@H]2C(=C1)\C=C(\C)/C(=O)C[C@@H]3C(C)(C)CC(=O)[C@@]3(C)C2=O

> <MMDid>
6122

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    3.9010   -3.9706    0.0000 C   0  0  2  0  0  0
    3.1876   -3.5605    0.0000 C   0  0
    2.5771   -4.1123    0.0000 C   0  0  2  0  0  0
    2.9133   -4.8633    0.0000 C   0  0
    3.7314   -4.7758    0.0000 C   0  0
    4.6677   -4.2839    0.0000 O   0  0
    5.2016   -3.6549    0.0000 C   0  0
    4.7658   -2.9514    0.0000 C   0  0
    3.9623   -3.1493    0.0000 C   0  0
    5.0774   -2.1875    0.0000 C   0  0
    3.3323   -2.6166    0.0000 O   0  0
    3.5125   -5.5708    0.0000 C   0  0
    4.0958   -6.1542    0.0000 C   0  0
    4.9208   -6.1542    0.0000 C   0  0
    5.3292   -5.4375    0.0000 C   0  0
    6.0250   -3.6542    0.0000 C   0  0
    5.3354   -6.8675    0.0000 O   0  0
    3.8792   -6.9500    0.0000 C   0  0
    6.4333   -4.3667    0.0000 C   0  0
    6.2167   -5.1625    0.0000 C   0  0
    7.2292   -4.5792    0.0000 C   0  0
    7.0167   -3.7792    0.0000 C   0  0
    1.7750   -3.8917    0.0000 C   0  0
  9 11  2  0
  5 12  1  0
  1  2  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  6  7  1  0
  7 16  1  0
  7  8  2  0
 14 17  2  0
  8  9  1  0
 13 18  1  0
  9  1  1  0
 16 19  1  0
  1  6  1  1
 19 20  1  0
 15 20  2  0
  4  5  2  0
 19 21  1  0
  8 10  1  0
 19 22  1  0
  5  1  1  0
  3 23  1  6
M  END
> <Source_Id>
C09120

> <Synonyms>
Jatrophone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jatrophone

> <Canonical_Smiles>
C[C@@H]1C[C@]23OC(=C(C)C2=O)CC(C)(C)\C=C\C(=O)\C(=C/C3=C1)\C

> <MMDid>
6123

> <Molecular_Formula>
C20H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.172545

$$$$

  SciTegic01210910582D

 28 33  0  0  0  0            999 V2000
    4.0208  -13.3750    0.0000 C   0  0  2  0  0  0
    3.6042  -14.0875    0.0000 C   0  0
    4.4323  -14.0884    0.0000 O   0  0
    4.7182  -12.9717    0.0000 C   0  0  2  0  0  0
    4.7217  -12.1648    0.0000 C   0  0  1  0  0  0
    4.7079  -13.7786    0.0000 C   0  0
    5.4148  -13.3786    0.0000 C   0  0
    3.3217  -12.9717    0.0000 C   0  0
    5.4217  -11.7648    0.0000 C   0  0  1  0  0  0
    4.0217  -11.7613    0.0000 C   0  0
    4.0182  -12.5682    0.0000 O   0  0
    5.1148  -14.4717    0.0000 O   0  0
    6.1182  -12.9786    0.0000 C   0  0
    3.3217  -12.1648    0.0000 C   0  0  1  0  0  0
    5.4251  -10.9544    0.0000 C   0  0  2  0  0  0
    6.1217  -12.1717    0.0000 C   0  0  1  0  0  0
    6.1182  -11.3510    0.0000 C   0  0
    4.7148  -15.1717    0.0000 C   0  0
    6.0837  -10.4855    0.0000 C   0  0
    4.7768  -10.4751    0.0000 O   0  0
    6.8251  -11.7682    0.0000 C   0  0
    5.1182  -15.8717    0.0000 C   0  0
    3.9044  -15.1751    0.0000 O   0  0
    5.8355   -9.7061    0.0000 C   0  0  2  0  0  0
    5.0251   -9.7061    0.0000 C   0  0  1  0  0  0
    6.0906   -8.9337    0.0000 C   0  0
    4.7768   -8.9337    0.0000 O   0  0
    5.4320   -8.4579    0.0000 C   0  0
  1  2  1  1
  1  3  1  6
  3  2  1  0
  4  1  1  0
  4  5  1  0
  4  6  1  6
  4  7  1  0
  1  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  6
 12 18  1  0
 15 19  1  1
 15 20  1  0
 16 21  1  6
 18 22  1  0
 18 23  2  0
 24 19  1  6
 25 20  1  6
 24 26  1  0
 25 27  1  0
 26 28  2  0
 10 14  1  0
 14 11  1  6
 13 16  1  0
 24 25  1  0
 27 28  1  0
M  END
> <Source_Id>
C09121

> <Synonyms>
Jodrellin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jodrellin A

> <Canonical_Smiles>
C[C@@H]1CC[C@]23C(OC(=O)C)O[C@H](C[C@@H]2[C@@]1(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)C[C@]36CO6

> <MMDid>
6124

> <Molecular_Formula>
C22H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.20424

$$$$

  SciTegic01210910582D

 52 56  0  0  0  0            999 V2000
   -0.2241    0.9552    0.0000 C   0  0  2  0  0  0
   -0.7103    0.2966    0.0000 C   0  0  1  0  0  0
   -0.6931    1.6207    0.0000 C   0  0  2  0  0  0
    0.4000    1.4241    0.0000 C   0  0
   -0.2345    1.7793    0.0000 O   0  0
   -0.5000   -0.5000    0.0000 C   0  0  2  0  0  0
   -1.4828    0.5621    0.0000 C   0  0  2  0  0  0
   -1.4724    1.3759    0.0000 C   0  0  1  0  0  0
   -1.2793    2.2034    0.0000 O   0  0
    0.1828    2.2207    0.0000 C   0  0  2  0  0  0
    1.1069    1.0138    0.0000 O   0  0
   -0.4414    2.5690    0.0000 C   0  0
    0.0517   -1.1069    0.0000 C   0  0
   -1.2138   -0.9034    0.0000 O   0  0
   -2.1517    0.0897    0.0000 O   0  0
   -2.1862    0.9759    0.0000 C   0  0
   -2.1862    1.7897    0.0000 O   0  0
    0.8931    2.6379    0.0000 C   0  0  1  0  0  0
    0.1793    3.0414    0.0000 C   0  0
   -1.2345    2.7793    0.0000 C   0  0
   -0.4448    3.3897    0.0000 O   0  0
    0.8690   -1.0621    0.0000 C   0  0  1  0  0  0
    0.0448   -1.9310    0.0000 C   0  0
   -1.2241   -1.7310    0.0000 C   0  0
   -2.8621    0.5000    0.0000 C   0  0
    1.5035    1.9345    0.0000 C   0  0  1  0  0  0
    1.8035    2.8207    0.0000 O   0  0
    1.3414   -0.3897    0.0000 C   0  0  2  0  0  0
    1.2759   -1.7655    0.0000 O   0  0
   -1.9448   -2.1345    0.0000 C   0  0
   -0.5138   -2.1483    0.0000 O   0  0
   -3.5759    0.0897    0.0000 C   0  0
   -2.8621    1.3207    0.0000 O   0  0
    1.5069    1.1138    0.0000 C   0  0
    1.1069    0.4000    0.0000 C   0  0
    2.1276   -0.6000    0.0000 O   0  0
    1.9828   -2.1759    0.0000 C   0  0
   -2.6621   -1.7207    0.0000 C   0  0
   -1.9414   -2.9621    0.0000 C   0  0
    2.3276    1.1138    0.0000 C   0  0
    2.0931    0.5345    0.0000 C   0  0
    0.3069    0.1862    0.0000 O   0  0
    2.6897   -1.7586    0.0000 C   0  0
    1.9793   -2.9966    0.0000 O   0  0
   -3.3759   -2.1379    0.0000 C   0  0
   -2.6586   -3.3759    0.0000 C   0  0
    3.4034   -2.1724    0.0000 C   0  0
    2.6897   -0.9379    0.0000 C   0  0
   -3.3759   -2.9621    0.0000 C   0  0
    4.1172   -1.7621    0.0000 C   0  0
    3.4034   -0.5241    0.0000 C   0  0
    4.1172   -0.9379    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  1  1
  8 16  1  1
  8 17  1  6
 10 18  1  0
 10 19  1  1
 12 20  1  0
 12 21  2  0
 13 22  1  0
 13 23  2  0
 14 24  1  0
 15 25  1  0
 18 26  1  0
 18 27  1  6
 22 28  1  0
 22 29  1  1
 24 30  1  0
 24 31  2  0
 25 32  1  0
 25 33  2  0
 26 34  1  0
 28 35  1  0
 28 36  1  6
 29 37  1  0
 30 38  2  0
 30 39  1  0
 34 40  1  0
 34 41  1  0
 35 42  2  0
 37 43  1  0
 37 44  2  0
 38 45  1  0
 39 46  2  0
 43 47  1  0
 43 48  2  0
 45 49  2  0
 47 50  2  0
 48 51  1  0
 50 52  1  0
  7  8  1  0
 26 27  1  1
 34 35  1  0
 46 49  1  0
 51 52  2  0
M  END
> <Source_Id>
C09122

> <Synonyms>
Kansuinine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kansuinine B

> <Canonical_Smiles>
C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c4ccccc4)[C@H]5[C@@H](OC(=O)C)[C@](C)(O)[C@H](O)[C@]5(OC(=O)C)C1=O

> <MMDid>
6125

> <Molecular_Formula>
C38H42O14

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.25746

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    6.1772  -13.1667    0.0000 C   0  0
    6.8875  -13.5750    0.0000 C   0  0
    6.1772  -12.3459    0.0000 O   0  0
    5.4669  -13.5750    0.0000 O   0  0
    7.6019  -13.1667    0.0000 C   0  0
    8.3122  -13.5750    0.0000 C   0  0
    7.6019  -12.3459    0.0000 C   0  0
    3.0875  -13.7959    0.0000 C   0  0
    3.9436  -13.3459    0.0000 O   0  0
    2.3981  -13.3917    0.0000 C   0  0
    3.0875  -14.5958    0.0000 O   0  0
    1.7044  -13.7959    0.0000 C   0  0
    1.0149  -13.3917    0.0000 C   0  0
    1.7044  -14.5958    0.0000 C   0  0
    4.9500   -9.8667    0.0000 C   0  0
    5.6745   -9.4416    0.0000 C   0  0
    6.3907   -9.8667    0.0000 C   0  0
    6.3872  -10.7000    0.0000 C   0  0
    7.1166  -11.1197    0.0000 O   0  0
    7.8328  -10.7061    0.0000 C   0  0
    7.8363   -9.8728    0.0000 C   0  0
    7.1195   -9.4447    0.0000 C   0  0
    5.6745  -11.1167    0.0000 C   0  0
    4.9543  -10.6980    0.0000 C   0  0
    4.3316  -11.2512    0.0000 O   0  0
    4.6641  -12.0090    0.0000 C   0  0  1  0  0  0
    5.5003  -11.9301    0.0000 C   0  0  2  0  0  0
    8.5538  -11.1258    0.0000 O   0  0
    3.9407  -12.5137    0.0000 C   0  0
    3.4416  -11.8069    0.0000 C   0  0
    3.2301  -12.5152    0.0000 C   0  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  1  4  2  0
 12 13  1  0
  8  9  1  0
 12 14  1  0
  8 11  2  0
 18 19  1  0
 27  3  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 24  1  0
 23 18  1  0
 17 16  1  0
 26 29  1  1
 16 15  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 17 18  2  0
 20 28  2  0
 29  9  1  0
 10 12  1  0
  8 10  1  0
  2  5  1  0
 29 30  1  0
  1  3  1  0
 29 31  1  0
M  END
> <Source_Id>
C09123

> <Synonyms>
Athamantin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Athamantin

> <Canonical_Smiles>
CC(C)CC(=O)O[C@H]1[C@H](Oc2ccc3C=CC(=O)Oc3c12)C(C)(C)OC(=O)CC(C)C

> <MMDid>
6126

> <Molecular_Formula>
C24H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.199155

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.6103   -0.0931    0.0000 C   0  0  1  0  0  0
   -0.6138   -0.9241    0.0000 C   0  0  2  0  0  0
    0.1103    0.3207    0.0000 C   0  0  2  0  0  0
   -1.3276    0.3207    0.0000 C   0  0
   -0.6172    0.7345    0.0000 C   0  0
   -1.3276   -1.3379    0.0000 C   0  0
    0.1034   -1.3379    0.0000 C   0  0
    0.8241   -0.1034    0.0000 C   0  0
    0.1172    1.1448    0.0000 C   0  0
   -2.0483   -0.0931    0.0000 C   0  0
   -2.0483   -0.9241    0.0000 C   0  0
   -1.1172   -2.1379    0.0000 C   0  0
   -1.7517   -2.0517    0.0000 C   0  0
    0.8241   -0.9310    0.0000 C   0  0
    1.5379    0.3103    0.0000 C   0  0
    0.8379    1.5517    0.0000 C   0  0
   -2.7655    0.3207    0.0000 O   0  0
    1.5448    1.1345    0.0000 C   0  0  2  0  0  0
    2.2655    1.5345    0.0000 C   0  0
    2.2621    0.7172    0.0000 C   0  0
    0.8276    0.7207    0.0000 O   0  0
    2.9759    1.1172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  6
 18 21  1  1
 19 22  2  0
  8 14  1  0
 10 11  1  0
M  END
> <Source_Id>
C09124

> <Synonyms>
2-Ketoepimanool

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Ketoepimanool

> <Canonical_Smiles>
C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CC(=O)C[C@]12C)C=C

> <MMDid>
6127

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   -1.0448   -0.5276    0.0000 C   0  0  2  0  0  0
   -1.0035    0.3103    0.0000 C   0  0  1  0  0  0
   -1.8586   -0.7448    0.0000 C   0  0  2  0  0  0
   -0.5276   -1.1931    0.0000 C   0  0  1  0  0  0
   -0.5517    0.7931    0.0000 C   0  0
   -1.7862    0.6138    0.0000 C   0  0
   -1.6035    0.9138    0.0000 O   0  0
   -2.3138   -0.0414    0.0000 C   0  0  2  0  0  0
   -2.1621   -1.5310    0.0000 O   0  0
    0.3172   -1.2000    0.0000 C   0  0
   -0.3103   -2.0035    0.0000 O   0  0
    0.2897    0.7793    0.0000 C   0  0
   -0.9034    1.5621    0.0000 O   0  0
   -3.1552    0.0069    0.0000 C   0  0
    0.8517   -0.5517    0.0000 C   0  0
    0.6724   -1.9621    0.0000 C   0  0
    0.8069    0.2828    0.0000 C   0  0
    0.6690    1.5345    0.0000 C   0  0
    1.6586   -0.7690    0.0000 C   0  0
    1.5897    0.5828    0.0000 C   0  0  2  0  0  0
    2.1138   -0.0655    0.0000 C   0  0  1  0  0  0
    2.4103    0.7207    0.0000 C   0  0
    2.6241    1.5379    0.0000 C   0  0
    3.2172    0.9448    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  2  0
  8 14  1  1
 10 15  1  0
 10 16  2  0
 12 17  2  0
 12 18  1  0
 15 19  1  0
 20 17  1  1
 21 19  1  1
 20 22  1  0
 22 23  1  0
 22 24  1  0
  6  8  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C09125

> <Synonyms>
Lathyrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lathyrol

> <Canonical_Smiles>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@H](O)C(=C)CC[C@H]3[C@@H](\C=C(/C)\C2=O)C3(C)C

> <MMDid>
6128

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   20.1600  -40.9500    0.0000 C   0  0
   20.1600  -42.3500    0.0000 C   0  0
   21.3724  -43.0500    0.0000 C   0  0
   22.5849  -42.3500    0.0000 C   0  0
   22.5849  -40.9500    0.0000 C   0  0
   21.3724  -40.2500    0.0000 C   0  0
   23.7973  -43.0500    0.0000 C   0  0
   25.0097  -42.3500    0.0000 C   0  0
   25.0097  -40.9500    0.0000 C   0  0
   23.7973  -40.2500    0.0000 O   0  0
   26.2073  -43.0415    0.0000 C   0  0
   26.2073  -44.4497    0.0000 C   0  0
   27.4198  -45.1497    0.0000 C   0  0
   28.6322  -44.4497    0.0000 C   0  0
   28.6322  -43.0415    0.0000 C   0  0
   27.4197  -42.3415    0.0000 C   0  0
   29.8431  -45.1488    0.0000 O   0  0
   23.7973  -44.4500    0.0000 O   0  0
   21.3724  -44.4498    0.0000 O   0  0
   18.9476  -40.2500    0.0000 O   0  0
   17.7521  -40.9404    0.0000 C   0  0  2  0  0  0
   16.5647  -40.2549    0.0000 O   0  0
   15.3523  -40.9550    0.0000 C   0  0  1  0  0  0
   15.3524  -42.3550    0.0000 C   0  0  2  0  0  0
   16.5397  -43.0404    0.0000 C   0  0  1  0  0  0
   17.7521  -42.3404    0.0000 C   0  0  1  0  0  0
   14.1210  -40.2440    0.0000 C   0  0
   16.5399  -44.4499    0.0000 O   0  0
   14.1255  -43.0636    0.0000 O   0  0
   18.9896  -43.0549    0.0000 O   0  0
   12.9203  -40.9373    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  7 18  2  0
  3 19  1  0
  1 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 25 28  1  1
 24 29  1  6
 26 30  1  6
 27 31  1  0
M  END
> <Source_Id>
C09126

> <Synonyms>
Genistein 7-O-beta-D-glucoside
 Genistin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Genistein 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6129

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    2.4500   -9.3917    0.0000 C   0  0
    3.1706   -9.8020    0.0000 C   0  0
    3.8801   -9.3951    0.0000 C   0  0
    4.5965   -9.8096    0.0000 C   0  0
    5.3170   -9.3986    0.0000 C   0  0
    6.0375   -9.8130    0.0000 C   0  0
    6.7505   -9.3986    0.0000 C   0  0
    7.4710   -9.8164    0.0000 C   0  0
    8.1915   -9.4061    0.0000 C   0  0
    8.9044   -9.8199    0.0000 C   0  0
    9.6250   -9.4096    0.0000 C   0  0
   10.3380   -9.8199    0.0000 C   0  0
   11.0585   -9.4130    0.0000 C   0  0
   11.7790   -9.8275    0.0000 C   0  0
   12.4920   -9.4164    0.0000 C   0  0
    1.2113  -12.0674    0.0000 C   0  0  1  0  0  0
    0.5164  -12.5212    0.0000 C   0  0  2  0  0  0
    1.1464  -11.2357    0.0000 C   0  0  2  0  0  0
    1.9105  -11.5921    0.0000 C   0  0
    0.7001  -13.3427    0.0000 C   0  0  1  0  0  0
   -0.2290  -12.1613    0.0000 C   0  0  1  0  0  0
    0.4044  -10.8647    0.0000 C   0  0
    1.7447  -10.6374    0.0000 O   0  0
    2.6234  -11.1741    0.0000 C   0  0
    2.7064  -11.8083    0.0000 C   0  0
    0.1703  -13.9803    0.0000 C   0  0  2  0  0  0
    0.9883  -14.1137    0.0000 O   0  0
   -0.9461  -12.5178    0.0000 C   0  0  1  0  0  0
   -0.2871  -11.3254    0.0000 C   0  0  1  0  0  0
   -0.2366  -12.9897    0.0000 O   0  0
   -0.6615  -13.9768    0.0000 C   0  0  2  0  0  0
    0.3831  -14.7872    0.0000 C   0  0
   -1.1693  -13.3212    0.0000 C   0  0  2  0  0  0
   -1.6376  -12.0605    0.0000 C   0  0
   -1.0324  -10.9655    0.0000 C   0  0
   -0.6650  -14.8017    0.0000 O   0  0
   -2.0052  -13.3572    0.0000 C   0  0
   -1.3966  -14.1171    0.0000 O   0  0
   -2.2898  -12.5717    0.0000 C   0  0
   -2.4591  -14.0487    0.0000 O   0  0
   -3.0891  -12.3520    0.0000 C   0  0
    1.7375   -9.8083    0.0000 C   0  0
    1.0201   -9.4009    0.0000 O   0  0
    1.0917  -15.1958    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 17 16  1  6
 16 18  1  0
 16 19  1  1
 17 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 19 25  1  0
 20 26  1  0
 20 27  1  6
 21 28  1  0
 21 29  1  0
 21 30  1  6
 26 31  1  0
 26 32  1  1
 28 33  1  0
 28 34  1  1
 29 35  1  6
 31 36  1  1
 33 37  1  0
 33 38  1  1
 34 39  2  0
 37 40  2  0
 39 41  1  0
 18 19  1  0
 22 29  1  0
 26 27  1  0
 31 33  1  0
 37 39  1  0
 23 42  1  0
 42  1  1  0
  1  2  2  0
 42 43  2  0
  2  3  1  0
 32 44  1  0
M  END
> <Source_Id>
C09127

> <Synonyms>
Mancinellin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mancinellin

> <Canonical_Smiles>
CCCCCCCCC\C=C\C=C\C=C\C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H]([C@@H]4O[C@]4(CO)[C@@H](O)[C@@]5(O)[C@H]3C=C(C)C5=O)[C@@H]1C2(C)C

> <MMDid>
6130

> <Molecular_Formula>
C36H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.36622

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   15.2973  -13.9635    0.0000 C   0  0  1  0  0  0
   15.3008  -14.7829    0.0000 C   0  0  1  0  0  0
   16.0133  -13.5517    0.0000 C   0  0  2  0  0  0
   14.5848  -13.5517    0.0000 C   0  0
   15.2904  -13.1406    0.0000 C   0  0
   16.0133  -15.1905    0.0000 C   0  0  1  0  0  0
   14.5848  -15.1905    0.0000 C   0  0  1  0  0  0
   16.7147  -13.9704    0.0000 C   0  0  1  0  0  0
   16.0201  -12.7358    0.0000 C   0  0
   16.7974  -13.3379    0.0000 O   0  0
   13.8764  -13.9635    0.0000 C   0  0
   16.7147  -14.7898    0.0000 C   0  0
   13.8764  -14.7829    0.0000 C   0  0
   13.9971  -15.7712    0.0000 C   0  0
   17.5306  -13.9669    0.0000 C   0  0
   16.7252  -12.3250    0.0000 C   0  0
   16.6896  -11.5026    0.0000 C   0  0
   15.9499  -11.1754    0.0000 C   0  0
   17.2330  -10.8981    0.0000 C   0  0
   16.0325  -10.3627    0.0000 C   0  0
   16.8304  -10.1958    0.0000 O   0  0
   15.7917  -15.9958    0.0000 O   0  0
   14.8000  -15.9958    0.0000 C   0  0
   14.2889  -16.6624    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  6
  8 15  1  6
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
  8 12  1  0
 11 13  1  0
 20 21  1  0
  6 22  1  0
  1  2  1  0
  7 23  1  0
 23 22  1  0
  1  3  1  0
 23 24  2  0
M  END
> <Source_Id>
C09128

> <Synonyms>
Marrubiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Marrubiin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc4cocc4

> <MMDid>
6131

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 60 67  0  0  1  0            999 V2000
    2.2500  -12.4041    0.0000 C   0  0
    1.4417  -12.4041    0.0000 O   0  0
    1.0334  -13.1041    0.0000 C   0  0
   -0.4315  -10.7943    0.0000 C   0  0
   -0.4493  -11.5565    0.0000 C   0  0
    0.2076  -11.9553    0.0000 C   0  0
    0.2435  -10.4224    0.0000 C   0  0
    0.8963  -10.8253    0.0000 C   0  0
    0.8785  -11.5876    0.0000 C   0  0
    2.8283  -11.1298    0.0000 C   0  0  2  0  0  0
    1.9363   -9.8847    0.0000 C   0  0
    2.7001   -9.8096    0.0000 C   0  0
    2.8246   -9.0570    0.0000 N   0  0
    2.3597   -8.4035    0.0000 C   0  0
    1.5611   -8.4883    0.0000 O   0  0
    2.0644  -11.2050    0.0000 C   0  0
    1.6172  -10.5889    0.0000 C   0  0
    1.6143  -11.8189    0.0000 N   0  0
    6.0291  -12.9582    0.0000 C   0  0  2  0  0  0
    6.7210  -12.5553    0.0000 C   0  0  2  0  0  0
    6.0325  -13.7543    0.0000 C   0  0  2  0  0  0
    4.6562  -12.9582    0.0000 C   0  0
    5.5220  -12.3049    0.0000 C   0  0
    7.4123  -12.9547    0.0000 C   0  0  2  0  0  0
    6.7141  -11.7488    0.0000 N   0  0
    6.7279  -14.1544    0.0000 C   0  0  2  0  0  0
    5.3405  -14.1544    0.0000 N   0  0
    4.6562  -13.7543    0.0000 C   0  0
    3.9684  -12.5656    0.0000 C   0  0
    5.9249  -11.6998    0.0000 C   0  0
    7.4192  -13.7578    0.0000 C   0  0  2  0  0  0
    8.1153  -12.5484    0.0000 C   0  0
    8.0946  -13.3445    0.0000 C   0  0
    7.4088  -11.3418    0.0000 C   0  0
    7.2812  -14.7070    0.0000 C   0  0
    6.4326  -15.3190    0.0000 O   0  0
    4.9404  -14.8325    0.0000 C   0  0
    3.9684  -14.1579    0.0000 C   0  0
    3.2826  -12.9582    0.0000 C   0  0
    8.1049  -14.1510    0.0000 O   0  0
    8.1187  -11.7419    0.0000 C   0  0
    8.7720  -12.9513    0.0000 C   0  0
    7.1832  -15.4782    0.0000 O   0  0
    8.0387  -14.8808    0.0000 O   0  0
    3.2826  -13.7543    0.0000 C   0  0
    8.8873  -14.1399    0.0000 C   0  0
    6.5499  -15.9239    0.0000 C   0  0
    2.6017  -14.1475    0.0000 O   0  0
    9.2687  -13.4556    0.0000 C   0  0
    9.2825  -14.8181    0.0000 O   0  0
    1.9243  -13.7474    0.0000 C   0  0
    2.6500  -13.1041    0.0000 O   0  0
    3.2334  -10.4208    0.0000 C   0  0
    4.0500  -10.4208    0.0000 C   0  0
    3.4792   -8.6666    0.0000 C   0  0
    4.2125   -8.8625    0.0000 C   0  0
    4.4542   -9.7083    0.0000 C   0  0
    4.4542  -11.1291    0.0000 O   0  0
    4.9209   -8.4541    0.0000 C   0  0
    5.6334   -8.8625    0.0000 C   0  0
  4  5  1  0
 12 13  1  0
  5  6  2  0
 13 14  1  0
  6  9  1  0
 14 15  2  0
  8  7  1  0
  7  4  2  0
  8  9  2  0
 16 17  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  1  1
 20 24  1  0
 20 25  1  1
 21 26  1  0
 21 27  1  6
 22 28  2  0
 22 29  1  0
 23 30  1  0
 24 31  1  0
 24 32  1  0
 24 33  1  6
 25 34  1  0
 26 35  1  6
 26 36  1  1
 27 37  1  0
 28 38  1  0
 29 39  2  0
 31 40  1  1
 32 41  2  0
 33 42  1  0
 35 43  1  0
 35 44  2  0
 38 45  2  0
 40 46  1  0
 43 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  2  0
 48 51  1  0
 25 30  1  0
 26 31  1  0
 27 28  1  0
 34 41  1  0
 39 45  1  0
 10 39  1  0
 10  1  1  1
 17  8  1  0
  1 52  2  0
  9 18  1  0
 10 53  1  0
 18 16  1  0
 53 54  1  0
  1  2  1  0
 13 55  1  0
 55 56  2  0
 16 10  1  0
 54 57  1  0
 56 57  1  0
 12 11  1  0
 54 58  2  0
 11 17  1  0
 56 59  1  0
  2  3  1  0
 59 60  1  0
M  END
> <Source_Id>
C09129

> <Synonyms>
Catharine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Catharine

> <Canonical_Smiles>
CC\C\1=C\N(CCc2c([nH]c3ccccc23)[C@@](CC(=O)C1)(C(=O)OC)c4cc5c(cc4OC)N(C)[C@H]6[C@](O)([C@H](OC(=O)C)[C@]7(CC)C=CCN8CC[C@]56[C@H]78)C(=O)OC)C=O

> <MMDid>
6132

> <Molecular_Formula>
C46H54N4O10

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.383996

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   -0.7034    0.6724    0.0000 C   0  0
   -0.2759   -0.0207    0.0000 C   0  0
   -1.4966    0.4862    0.0000 C   0  0
   -0.3138    1.3828    0.0000 C   0  0
    0.5310    0.0034    0.0000 C   0  0
   -0.8069   -0.6379    0.0000 N   0  0
   -1.4966   -0.3241    0.0000 C   0  0
   -2.1966    0.8931    0.0000 C   0  0
    0.5000    1.4069    0.0000 C   0  0
    0.9759   -0.7207    0.0000 C   0  0
    0.9241    0.7138    0.0000 N   0  0
   -2.2034   -0.7276    0.0000 C   0  0
   -2.9069    0.4897    0.0000 C   0  0
    1.8207   -0.6966    0.0000 C   0  0
   -2.9103   -0.3207    0.0000 C   0  0
   -3.6379    0.9172    0.0000 O   0  0
    2.2621   -1.4241    0.0000 C   0  0
    2.2310    0.0483    0.0000 C   0  0
   -4.3724    0.4966    0.0000 C   0  0
    3.1103   -1.4069    0.0000 C   0  0
    3.0828    0.0690    0.0000 C   0  0
    3.5207   -0.6621    0.0000 C   0  0
    4.3655   -0.6414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
  6  7  1  0
  9 11  1  0
 13 15  1  0
 21 22  1  0
M  END
> <Source_Id>
C09130

> <Synonyms>
Ceceline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ceceline

> <Canonical_Smiles>
COc1ccc2[nH]c3c(Cc4ccc(O)cc4)nccc3c2c1

> <MMDid>
6133

> <Molecular_Formula>
C19H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.121178

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    5.0694  -13.7220    0.0000 C   0  0
    5.0719  -14.5261    0.0000 C   0  0
    3.6895  -14.5303    0.0000 N   0  0
    3.6871  -13.7262    0.0000 C   0  0
    4.3812  -13.3199    0.0000 C   0  0
    5.7578  -12.5189    0.0000 C   0  0  1  0  0  0
    6.4490  -12.1149    0.0000 N   0  0
    7.1406  -12.5107    0.0000 C   0  0
    5.0624  -12.1220    0.0000 C   0  0  2  0  0  0
    5.0603  -11.3230    0.0000 C   0  0
    5.7520  -10.9230    0.0000 C   0  0
    5.7520  -10.1271    0.0000 C   0  0
    6.4437  -11.3188    0.0000 C   0  0
    2.9875  -13.3250    0.0000 C   0  0
    2.9875  -12.5250    0.0000 C   0  0
    3.6829  -12.1250    0.0000 C   0  0
    4.3705  -12.5250    0.0000 C   0  0
    5.7613  -13.3189    0.0000 C   0  0
    6.4417   -9.7167    0.0000 O   0  0
  2  3  1  0
 10 11  2  0
  1  2  2  0
 11 12  1  0
 11 13  1  0
  6  7  1  6
  3  4  1  0
  7  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 14  1  0
  4  5  2  0
  5  1  1  0
  5 17  1  0
 17  9  1  0
  9  6  1  0
  6 18  1  0
 18  1  1  0
  9 10  1  1
 12 19  1  0
M  END
> <Source_Id>
C09131

> <Synonyms>
Chanoclavine-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chanoclavine-I

> <Canonical_Smiles>
CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)\CO)c23

> <MMDid>
6134

> <Molecular_Formula>
C16H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.157563

$$$$

  SciTegic01210910582D

 37 42  0  0  1  0            999 V2000
    5.1375  -11.8833    0.0000 C   0  0  2  0  0  0
    5.8430  -11.4703    0.0000 C   0  0
    5.7195  -12.4620    0.0000 O   0  0
    6.5526  -11.8764    0.0000 O   0  0
    7.2581  -11.4703    0.0000 C   0  0  2  0  0  0
    7.9635  -11.8799    0.0000 O   0  0
    7.2615  -10.6510    0.0000 C   0  0  1  0  0  0
    8.6724  -11.4737    0.0000 C   0  0  1  0  0  0
    7.9704  -10.2449    0.0000 C   0  0  2  0  0  0
    6.5560  -10.2414    0.0000 O   0  0
    8.6759  -10.6579    0.0000 C   0  0  2  0  0  0
    9.3820  -11.8868    0.0000 C   0  0
    7.9738   -9.4290    0.0000 O   0  0
    9.3889  -10.2552    0.0000 O   0  0
   10.0875  -11.4806    0.0000 O   0  0
    3.7161  -12.6940    0.0000 C   0  0  2  0  0  0
    3.0141  -12.2809    0.0000 C   0  0  2  0  0  0
    4.4292  -12.2947    0.0000 C   0  0
    3.7161  -13.5098    0.0000 C   0  0
    2.3086  -12.6871    0.0000 C   0  0  1  0  0  0
    3.0210  -11.4685    0.0000 C   0  0  2  0  0  0
    4.4361  -11.4789    0.0000 C   0  0  1  0  0  0
    3.0072  -13.9160    0.0000 C   0  0
    2.3052  -13.5029    0.0000 C   0  0  2  0  0  0
    1.6031  -12.2775    0.0000 C   0  0
    2.3017  -11.8712    0.0000 C   0  0
    3.7299  -11.0658    0.0000 C   0  0
    2.3190  -11.0520    0.0000 O   0  0
    1.5997  -13.9090    0.0000 C   0  0
    0.8935  -12.6871    0.0000 C   0  0
    0.9073  -13.4822    0.0000 C   0  0
    1.4031  -14.7014    0.0000 C   0  0
    0.1811  -12.2844    0.0000 O   0  0
    0.2880  -14.0091    0.0000 O   0  0
    0.5943  -14.7594    0.0000 C   0  0
    4.4208  -13.1000    0.0000 C   0  0  1  0  0  0
    4.6261  -13.8938    0.0000 O   0  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  1
 11 14  1  6
 12 15  1  0
  9 11  1  0
  1  2  1  1
  1  3  1  6
  2  4  1  0
  5  4  1  1
  5  6  1  0
 17 16  1  6
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 21 28  1  1
 24 29  1  0
 25 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  2  0
 31 34  1  0
 32 35  2  0
 22 27  1  0
 24 23  1  6
 30 31  1  0
 34 35  1  0
  5  7  1  0
 16 36  1  1
 22  1  1  1
 36  1  1  0
  6  8  1  0
 36 37  1  6
M  END
> <Source_Id>
C09132

> <Synonyms>
Mascaroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mascaroside

> <Canonical_Smiles>
C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]45C[C@@H](C[C@H](O)[C@@H]24)[C@@](O)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5O

> <MMDid>
6135

> <Molecular_Formula>
C26H36O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.225765

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
    4.6736  -11.5280    0.0000 C   0  0  1  0  0  0
    5.4598  -12.7970    0.0000 C   0  0  1  0  0  0
    5.4529  -11.3142    0.0000 C   0  0
    4.2322  -10.8556    0.0000 C   0  0  2  0  0  0
    4.1770  -12.1556    0.0000 C   0  0
    4.6805  -13.0108    0.0000 C   0  0
    5.9046  -13.4660    0.0000 C   0  0  2  0  0  0
    5.9564  -12.1659    0.0000 C   0  0
    5.4874  -10.5073    0.0000 C   0  0
    6.1288  -11.7453    0.0000 C   0  0
    4.7357  -10.2246    0.0000 N   0  0
    3.4564  -11.0728    0.0000 N   0  0
    3.4219  -11.8797    0.0000 C   0  0
    4.6460  -13.8142    0.0000 C   0  0
    4.0046  -12.5797    0.0000 C   0  0
    5.4012  -14.1004    0.0000 N   0  0
    6.6805  -13.2522    0.0000 N   0  0
    6.7115  -12.4453    0.0000 C   0  0
    6.2012  -10.1418    0.0000 C   0  0
    6.8391  -11.3763    0.0000 C   0  0
    2.9977  -10.4073    0.0000 C   0  0
    3.9322  -14.1832    0.0000 C   0  0
    3.2943  -12.9487    0.0000 C   0  0
    7.1253  -13.9211    0.0000 C   0  0
    6.8805  -10.5728    0.0000 C   0  0
    3.2564  -13.7522    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  1  1
  4 12  1  0
  5 13  1  0
  6 14  2  0
  6 15  1  0
  7 16  1  1
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  2  0
 12 21  1  0
 14 22  1  0
 15 23  2  0
 17 24  1  0
 19 25  2  0
 22 26  2  0
  9 11  1  0
 12 13  1  0
 14 16  1  0
 17 18  1  0
 20 25  1  0
 23 26  1  0
M  END
> <Source_Id>
C09133

> <Synonyms>
(-)-Chimonanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Chimonanthine

> <Canonical_Smiles>
CN1CC[C@]2([C@@H]1Nc3ccccc23)[C@]45CCN(C)[C@H]4Nc6ccccc56

> <MMDid>
6136

> <Molecular_Formula>
C22H26N4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.215746

$$$$

  SciTegic01210910582D

 48 55  0  0  1  0            999 V2000
   17.3885  -16.3717    0.0000 C   0  0  2  0  0  0
   18.0878  -16.7158    0.0000 C   0  0  2  0  0  0
   16.6892  -16.6986    0.0000 C   0  0  1  0  0  0
   18.0533  -15.9786    0.0000 O   0  0
   17.3367  -15.6000    0.0000 C   0  0  1  0  0  0
   18.7353  -16.2855    0.0000 C   0  0  2  0  0  0
   18.2568  -17.4703    0.0000 C   0  0  1  0  0  0
   16.5099  -17.4461    0.0000 C   0  0  2  0  0  0
   16.0306  -16.2958    0.0000 C   0  0
   18.6733  -13.9566    0.0000 C   0  0
   17.9878  -15.1621    0.0000 C   0  0  2  0  0  0
   16.6444  -15.2552    0.0000 C   0  0
   18.6802  -15.5069    0.0000 C   0  0  2  0  0  0
   19.4628  -16.4620    0.0000 O   0  0
   17.7602  -18.0703    0.0000 C   0  0  2  0  0  0
   18.4868  -18.1596    0.0000 O   0  0
   16.9850  -18.0634    0.0000 C   0  0  1  0  0  0
   15.7417  -17.5047    0.0000 C   0  0
   16.3065  -18.2047    0.0000 O   0  0
   15.4451  -16.7986    0.0000 C   0  0
   18.6802  -14.7318    0.0000 O   0  0
   18.6698  -13.1849    0.0000 C   0  0
   17.9809  -14.3904    0.0000 O   0  0
   19.3449  -15.1172    0.0000 C   0  0
   18.1464  -18.7385    0.0000 C   0  0
   16.9816  -18.8316    0.0000 O   0  0
   15.3314  -18.1668    0.0000 O   0  0
   14.6941  -16.6124    0.0000 C   0  0
   19.3311  -12.7953    0.0000 C   0  0
   17.9947  -12.8022    0.0000 C   0  0
   17.3057  -14.0014    0.0000 C   0  0
   19.3415  -14.3421    0.0000 C   0  0
   20.0139  -15.5034    0.0000 C   0  0
   18.9216  -18.7385    0.0000 O   0  0
   19.3277  -12.0201    0.0000 C   0  0
   17.9913  -12.0270    0.0000 C   0  0
   16.6409  -14.3904    0.0000 C   0  0
   17.3057  -13.2263    0.0000 O   0  0
   18.6595  -11.6339    0.0000 C   0  0
   15.9651  -14.0014    0.0000 C   0  0
   15.3003  -14.3904    0.0000 C   0  0
   14.6320  -14.0014    0.0000 C   0  0
   13.9672  -14.3904    0.0000 C   0  0
   13.2887  -14.0014    0.0000 C   0  0
   13.9672  -15.1621    0.0000 C   0  0
   12.6163  -14.3939    0.0000 C   0  0
   13.2921  -15.5517    0.0000 C   0  0
   12.6163  -15.1655    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 11 23  1  1
 13 24  1  1
 15 25  1  1
 17 26  1  1
 18 27  2  0
 20 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 24 32  1  0
 24 33  2  0
 25 34  1  0
 29 35  2  0
 30 36  1  0
 31 37  1  0
 31 38  2  0
 35 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 45 47  2  0
 46 48  2  0
 10 14  1  0
 11 13  1  0
 13 21  1  6
 15 16  1  0
 15 17  1  0
 18 20  1  0
 36 39  2  0
 47 48  1  0
M  END
> <Source_Id>
C09134

> <Synonyms>
Mezerein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mezerein

> <Canonical_Smiles>
C[C@@H]1[C@@H](OC(=O)\C=C\C=C\c2ccccc2)[C@@]3(OC4(O[C@@H]3[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O4)c8ccccc8)C(=C)C

> <MMDid>
6137

> <Molecular_Formula>
C38H38O10

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.2465

$$$$

  SciTegic01210910582D

 40 45  0  0  1  0            999 V2000
   13.6661  -15.4990    0.0000 C   0  0  2  0  0  0
   14.3523  -15.8335    0.0000 C   0  0  1  0  0  0
   13.0557  -15.8439    0.0000 C   0  0  1  0  0  0
   14.3138  -15.0421    0.0000 O   0  0
   13.6143  -14.7266    0.0000 C   0  0  1  0  0  0
   14.5143  -16.5852    0.0000 C   0  0  1  0  0  0
   14.9936  -15.4059    0.0000 C   0  0  2  0  0  0
   12.7971  -16.5645    0.0000 C   0  0  2  0  0  0
   12.4523  -15.3749    0.0000 C   0  0
   14.9316  -13.1128    0.0000 C   0  0
   14.2557  -14.3025    0.0000 C   0  0
   12.9488  -14.3439    0.0000 C   0  0
   14.0350  -17.1714    0.0000 C   0  0  2  0  0  0
   14.7417  -17.2470    0.0000 O   0  0
   14.9419  -14.6404    0.0000 C   0  0  2  0  0  0
   15.6906  -15.6934    0.0000 O   0  0
   13.2695  -17.1645    0.0000 C   0  0  1  0  0  0
   12.0316  -16.5404    0.0000 C   0  0
   12.5936  -17.2956    0.0000 O   0  0
   11.8212  -15.8059    0.0000 C   0  0
   14.9385  -13.8783    0.0000 O   0  0
   14.9281  -12.3439    0.0000 C   0  0
   14.4109  -17.8301    0.0000 C   0  0
   15.5730  -14.2163    0.0000 C   0  0
   13.0626  -17.8990    0.0000 O   0  0
   11.5661  -17.1439    0.0000 O   0  0
   11.1005  -15.5439    0.0000 C   0  0
   15.5867  -11.9645    0.0000 C   0  0
   15.1764  -17.8301    0.0000 O   0  0
   15.5695  -13.4439    0.0000 C   0  0
   16.2523  -14.5714    0.0000 C   0  0
   16.2488  -12.3404    0.0000 C   0  0
   16.9074  -11.9611    0.0000 C   0  0
   17.5695  -12.3370    0.0000 C   0  0
   18.2281  -11.9576    0.0000 C   0  0
   18.8833  -12.3370    0.0000 C   0  0
   19.5488  -11.9542    0.0000 C   0  0
   20.2074  -12.3301    0.0000 C   0  0
   20.8695  -11.9473    0.0000 C   0  0
   21.5281  -12.3266    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 13 23  1  1
 15 24  1  1
 17 25  1  1
 18 26  2  0
 20 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 21  1  6
 18 20  1  0
M  END
> <Source_Id>
C09135

> <Synonyms>
Montanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Montanin

> <Canonical_Smiles>
CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C

> <MMDid>
6138

> <Molecular_Formula>
C32H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.33492

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
    5.0814  -11.1867    0.0000 C   0  0  1  0  0  0
    5.0779  -10.3824    0.0000 C   0  0
    4.4708   -9.8451    0.0000 C   0  0
    5.7746   -9.9699    0.0000 C   0  0
    4.7971   -9.1070    0.0000 C   0  0
    5.5973   -9.1905    0.0000 O   0  0
    5.3742  -12.5239    0.0000 C   0  0  1  0  0  0
    6.1038  -12.0963    0.0000 C   0  0
    5.9240  -11.2689    0.0000 O   0  0
    4.7396  -11.9614    0.0000 C   0  0
    4.6695  -12.9251    0.0000 C   0  0  2  0  0  0
    6.0733  -12.9286    0.0000 C   0  0  1  0  0  0
    4.6730  -13.7363    0.0000 C   0  0
    3.9652  -12.5195    0.0000 C   0  0
    6.0698  -13.7432    0.0000 C   0  0
    6.7734  -12.5299    0.0000 C   0  0
    5.3732  -14.1419    0.0000 C   0  0
    3.9652  -14.1419    0.0000 C   0  0
    3.2651  -12.9251    0.0000 C   0  0
    3.2651  -13.7363    0.0000 C   0  0
    4.1833  -14.9625    0.0000 C   0  0
    5.1458  -14.9625    0.0000 O   0  0
    6.8333  -11.6667    0.0000 O   0  0
  5  6  1  0
  1  2  1  1
  2  3  1  0
  2  4  2  0
  7  8  1  6
  8  9  1  0
  9  1  1  0
  1 10  1  0
  7 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  1  6
 13 17  2  0
 13 18  1  0
 14 19  1  0
 18 20  1  0
 15 17  1  0
 19 20  1  0
  7 10  1  1
 18 21  2  0
  3  5  2  0
 17 22  1  0
 21 22  1  0
  4  6  1  0
  8 23  2  0
M  END
> <Source_Id>
C09136

> <Synonyms>
Montanin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Montanin A

> <Canonical_Smiles>
C[C@@H]1Cc2occ3CCC[C@@H](c23)[C@@]14C[C@H](OC4=O)c5cocc5

> <MMDid>
6139

> <Molecular_Formula>
C19H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.13616

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    1.4966   -0.3241    0.0000 C   0  0  2  0  0  0
    2.2483   -0.6759    0.0000 O   0  0
    1.2966    0.4793    0.0000 C   0  0  1  0  0  0
    0.6897   -0.5345    0.0000 C   0  0
    1.4897   -1.1517    0.0000 C   0  0
    2.9862   -0.3000    0.0000 C   0  0
    1.8000    1.1414    0.0000 C   0  0
    0.4828    0.6483    0.0000 O   0  0
   -0.0276   -0.1207    0.0000 C   0  0
    3.1552    0.5138    0.0000 C   0  0
    2.6310    1.1552    0.0000 C   0  0
   -0.7448   -0.5345    0.0000 C   0  0
    3.9793    0.5172    0.0000 C   0  0
   -1.4621   -0.1207    0.0000 C   0  0  2  0  0  0
    4.3897    1.2310    0.0000 C   0  0
   -2.1793   -0.5345    0.0000 C   0  0
   -1.4621    0.7069    0.0000 C   0  0
    5.2172    1.2310    0.0000 O   0  0
   -2.8966   -0.1207    0.0000 C   0  0
   -2.1793   -1.3621    0.0000 O   0  0
   -3.6069   -0.5345    0.0000 C   0  0
   -4.3241   -0.1207    0.0000 C   0  0
   -3.6069   -1.3621    0.0000 C   0  0
   -5.0414   -0.5345    0.0000 C   0  0
   -4.3241    0.7069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  2  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 10 11  1  0
M  END
> <Source_Id>
C09137

> <Synonyms>
Montanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Montanol

> <Canonical_Smiles>
CC(C)\C(=C\C(=O)[C@H](C)CCC[C@]1(C)OC\C(=C\CO)\CC[C@H]1O)\C

> <MMDid>
6140

> <Molecular_Formula>
C21H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.26136

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
    4.3667  -12.0068    0.0000 C   0  0  2  0  0  0
    4.3701  -12.8296    0.0000 C   0  0  2  0  0  0
    3.6583  -11.5991    0.0000 C   0  0  2  0  0  0
    5.0792  -11.6026    0.0000 C   0  0
    4.3598  -11.1874    0.0000 C   0  0
    3.6583  -13.2414    0.0000 C   0  0  1  0  0  0
    5.0792  -13.2414    0.0000 C   0  0  1  0  0  0
    2.9458  -12.0068    0.0000 C   0  0  1  0  0  0
    2.9423  -11.1874    0.0000 O   0  0
    5.7841  -12.0171    0.0000 C   0  0
    5.0861  -10.7832    0.0000 C   0  0
    2.9458  -12.8296    0.0000 C   0  0  2  0  0  0
    3.2362  -13.9462    0.0000 C   0  0
    5.7841  -12.8365    0.0000 C   0  0  1  0  0  0
    6.5000  -11.6164    0.0000 C   0  0
    5.7978  -10.3783    0.0000 C   0  0
    2.2333  -13.2414    0.0000 O   0  0
    6.4966  -13.2483    0.0000 O   0  0
    6.5069  -10.7970    0.0000 O   0  0
    7.2014  -12.0206    0.0000 C   0  0
    5.8047   -9.5555    0.0000 O   0  0
    7.1945  -12.8434    0.0000 C   0  0
    7.9139  -11.6095    0.0000 C   0  0
    3.8708  -14.0458    0.0000 C   0  0
    4.8583  -14.0458    0.0000 O   0  0
    3.3604  -14.7088    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  1
 14 18  1  1
 15 19  1  0
 15 20  1  0
 16 21  2  0
 20 22  1  0
 20 23  1  0
  8  9  1  6
  8 12  1  0
 10 14  1  0
 16 19  1  0
  6 24  1  0
  1  2  1  0
  7 25  1  1
 24 25  1  0
  1  3  1  0
 24 26  2  0
M  END
> <Source_Id>
C09138

> <Synonyms>
Nagilactone C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nagilactone C

> <Canonical_Smiles>
CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@@H]5O[C@@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1

> <MMDid>
6141

> <Molecular_Formula>
C19H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.136555

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    4.3831  -12.0827    0.0000 C   0  0  1  0  0  0
    4.8160  -11.5031    0.0000 C   0  0  2  0  0  0
    4.9632  -12.5457    0.0000 C   0  0
    5.4886  -11.9335    0.0000 C   0  0  2  0  0  0
    5.9665  -11.4278    0.0000 C   0  0  2  0  0  0
    6.5875  -11.9018    0.0000 C   0  0
    6.2027  -10.6303    0.0000 C   0  0
    2.5654  -11.6598    0.0000 C   0  0
    3.2454  -12.6176    0.0000 N   0  0
    2.5662  -12.3798    0.0000 C   0  0
    1.9385  -11.3002    0.0000 C   0  0
    1.9385  -12.7477    0.0000 C   0  0
    1.3169  -11.6598    0.0000 C   0  0
    1.3169  -12.3798    0.0000 C   0  0
    3.6656  -12.0347    0.0000 C   0  0
    3.2579  -11.4493    0.0000 C   0  0
    3.4579  -10.7546    0.0000 C   0  0
    4.1227  -10.4825    0.0000 C   0  0
    4.7493  -10.8290    0.0000 N   0  0
    5.2667   -9.8584    0.0000 C   0  0
    4.1751  -12.8458    0.0000 C   0  0
    4.7375  -13.4041    0.0000 O   0  0
    4.5251  -14.1750    0.0000 C   0  0
    3.4042  -13.0500    0.0000 O   0  0
    7.0138  -10.4400    0.0000 C   0  0
  3  4  1  0
  5  6  1  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
 16  8  1  0
 15  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 10  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 15  1  1  0
 17 18  1  0
 18 19  1  0
  2 19  1  1
 19 20  1  1
  1 21  1  6
 21 22  1  0
 22 23  1  0
 21 24  2  0
  4 20  1  1
  4  6  1  0
  7 25  1  0
  5  7  1  1
M  END
> <Source_Id>
C09139

> <Synonyms>
Coronaridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coronaridine

> <Canonical_Smiles>
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)OC

> <MMDid>
6142

> <Molecular_Formula>
C21H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.199428

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   17.8737  -15.8649    0.0000 C   0  0  2  0  0  0
   17.1703  -16.2925    0.0000 C   0  0
   17.6806  -15.0614    0.0000 C   0  0
   18.6392  -16.1787    0.0000 C   0  0
   16.5427  -15.7614    0.0000 C   0  0
   16.8599  -14.9994    0.0000 C   0  0
   18.7496  -16.9994    0.0000 C   0  0
   19.2978  -15.6752    0.0000 C   0  0
   15.7772  -16.0821    0.0000 C   0  0
   16.5358  -14.2304    0.0000 C   0  0
   15.0047  -15.7752    0.0000 C   0  0
   15.7841  -16.9097    0.0000 C   0  0
   15.7668  -13.9131    0.0000 C   0  0
   17.1220  -13.6407    0.0000 C   0  0
   14.3772  -16.3097    0.0000 C   0  0
   15.0047  -14.2373    0.0000 C   0  0
   13.6703  -15.8787    0.0000 C   0  0
   14.6909  -15.0063    0.0000 C   0  0
   13.8634  -15.0718    0.0000 C   0  0
   13.3254  -14.4407    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 18 19  2  0
M  END
> <Source_Id>
C09140
LMPR0104190001

> <Synonyms>
Neocembrene
LMPR0104190001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neocembrene

> <Canonical_Smiles>
CC(=C)[C@@H]1CC\C(=C\CC\C(=C\CC\C(=C\C1)\C)\C)\C

> <MMDid>
6143

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    5.3430  -11.5470    0.0000 C   0  0
    4.6326  -11.9539    0.0000 C   0  0
    5.3499  -10.7297    0.0000 C   0  0
    6.0499  -11.9608    0.0000 O   0  0
    3.9223  -11.5435    0.0000 C   0  0
    4.6292  -12.7746    0.0000 O   0  0
    4.6395  -10.3125    0.0000 C   0  0
    6.0602  -10.3228    0.0000 C   0  0
    6.7602  -11.5573    0.0000 C   0  0
    3.9257  -10.7228    0.0000 C   0  0
    3.1395  -11.7884    0.0000 O   0  0
    5.3361  -13.1884    0.0000 C   0  0
    4.6464   -9.4918    0.0000 O   0  0
    6.7671  -10.7401    0.0000 C   0  0
    7.4671  -11.9711    0.0000 O   0  0
    3.1464  -10.4608    0.0000 C   0  0
    2.6602  -11.1228    0.0000 C   0  0
    5.3326  -14.0091    0.0000 C   0  0  2  0  0  0
    5.3568   -9.0849    0.0000 C   0  0
    6.0430  -14.4228    0.0000 C   0  0
    4.6223  -14.4160    0.0000 O   0  0
    6.0395  -15.2435    0.0000 C   0  0
    6.7533  -14.0160    0.0000 C   0  0
    6.8740  -14.9160    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 20 23  1  0
 20 24  1  0
  7 10  2  0
  9 14  1  0
 16 17  2  0
M  END
> <Source_Id>
C09141

> <Synonyms>
Byakangelicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Byakangelicin

> <Canonical_Smiles>
COc1c2C=CC(=O)Oc2c(OC[C@@H](O)C(C)(C)O)c3occc13

> <MMDid>
6144

> <Molecular_Formula>
C17H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.105255

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   -0.2759   -0.0759    0.0000 C   0  0
   -1.0621   -0.3414    0.0000 C   0  0
    0.2172   -0.7345    0.0000 C   0  0
    0.0448    0.6759    0.0000 N   0  0
   -1.0552   -1.1655    0.0000 C   0  0
   -1.7759    0.0621    0.0000 C   0  0
   -0.2586   -1.4138    0.0000 N   0  0
    1.0310   -0.6379    0.0000 C   0  0
    0.8621    0.7759    0.0000 C   0  0
   -0.2414    1.4931    0.0000 C   0  0
   -1.7621   -1.5793    0.0000 C   0  0
   -2.4862   -0.3517    0.0000 C   0  0
    1.3586    0.1172    0.0000 C   0  0
    1.1897    1.5379    0.0000 C   0  0
   -2.4793   -1.1793    0.0000 C   0  0
    2.1793    0.2138    0.0000 C   0  0
    2.0103    1.6345    0.0000 C   0  0
    2.5035    0.9724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  9 14  1  0
 11 15  2  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
  5  7  2  0
  9 13  2  0
 12 15  1  0
 17 18  1  0
M  END
> <Source_Id>
C09142

> <Synonyms>
Cryptolepine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cryptolepine

> <Canonical_Smiles>
Cn1c2ccccc2cc3nc4ccccc4c13

> <MMDid>
6145

> <Molecular_Formula>
C16H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.100048

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   16.5227   -5.1792    0.0000 C   0  0  1  0  0  0
   16.5362   -6.0151    0.0000 C   0  0  1  0  0  0
   15.7245   -4.8095    0.0000 C   0  0  1  0  0  0
   17.2342   -5.5454    0.0000 C   0  0
   17.1033   -4.6857    0.0000 O   0  0
   15.8389   -6.4883    0.0000 C   0  0  1  0  0  0
   15.0272   -5.2723    0.0000 C   0  0  2  0  0  0
   15.7176   -3.9701    0.0000 O   0  0
   17.9564   -5.9565    0.0000 C   0  0
   17.9564   -5.1171    0.0000 C   0  0
   15.0823   -6.1151    0.0000 C   0  0  2  0  0  0
   16.0148   -7.3035    0.0000 C   0  0
   14.2740   -4.9060    0.0000 C   0  0
   14.9961   -3.5487    0.0000 C   0  0
   14.3561   -6.4603    0.0000 C   0  0  1  0  0  0
   15.0754   -6.9475    0.0000 O   0  0
   15.4900   -7.9531    0.0000 C   0  0
   14.1742   -7.2862    0.0000 C   0  0  2  0  0  0
   13.7488   -6.0120    0.0000 C   0  0
   14.6505   -7.9497    0.0000 C   0  0
   15.8424   -8.7133    0.0000 C   0  0
   13.2509   -7.2796    0.0000 C   0  0
   13.0405   -6.4227    0.0000 C   0  0
   16.6783   -8.7098    0.0000 O   0  0
   12.7642   -7.8876    0.0000 O   0  0
   12.3014   -6.1151    0.0000 C   0  0
   17.0958   -3.9208    0.0000 C   0  0
   16.4286   -3.5449    0.0000 O   0  0
   17.7514   -3.5320    0.0000 C   0  0
   14.9987   -2.7154    0.0000 C   0  0
   14.2720   -3.9631    0.0000 O   0  0
   14.2773   -2.2964    0.0000 C   0  0
   13.5531   -2.7108    0.0000 C   0  0
   12.8317   -2.2918    0.0000 C   0  0
   12.1117   -2.7062    0.0000 C   0  0
   11.3902   -2.2873    0.0000 C   0  0
   10.6661   -2.7016    0.0000 C   0  0
  6 12  1  6
  7 13  1  6
  8 14  1  0
 11 15  1  0
 11 16  1  6
 12 17  2  0
 15 18  1  0
 15 19  1  1
 17 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  2  0
 23 26  1  0
  2  4  1  1
  7 11  1  0
 18 20  1  6
 22 23  1  0
  5 27  1  0
  1  2  1  0
 27 28  2  0
  1  3  1  0
 27 29  1  0
  1  4  1  0
 14 30  1  0
  1  5  1  6
 14 31  2  0
  2  6  1  0
 30 32  2  0
  3  7  1  0
 32 33  1  0
  3  8  1  1
 33 34  2  0
  4  9  1  0
 34 35  1  0
  4 10  1  0
 35 36  1  0
  6 11  1  0
 36 37  1  0
M  END
> <Source_Id>
C09143

> <Synonyms>
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate

> <Canonical_Smiles>
CCC\C=C\C=C/C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(=C[C@H]2[C@@H]4C(C)(C)[C@]14OC(=O)C)CO

> <MMDid>
6146

> <Molecular_Formula>
C30H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.277405

$$$$

  SciTegic01210910582D

 45 56  0  0  1  0            999 V2000
    5.9260  -13.7947    0.0000 C   0  0  1  0  0  0
    5.4819  -13.1168    0.0000 C   0  0  2  0  0  0
    5.5578  -14.4767    0.0000 C   0  0  1  0  0  0
    6.7108  -13.5850    0.0000 C   0  0
    6.8832  -14.2422    0.0000 C   0  0
    4.8143  -13.1306    0.0000 C   0  0
    5.9949  -12.4872    0.0000 N   0  0
    5.9260  -15.1443    0.0000 N   0  3  1  0  0  0
    4.7867  -14.4595    0.0000 C   0  0
    6.7315  -12.8176    0.0000 C   0  0
    7.3680  -13.9982    0.0000 C   0  0
    6.6660  -14.9725    0.0000 C   0  0
    4.4220  -13.7809    0.0000 C   0  0  1  0  0  0
    4.1599  -12.6141    0.0000 C   0  0
    5.9915  -11.6749    0.0000 C   0  0
    5.2585  -15.5125    0.0000 C   0  0
    6.2977  -15.8152    0.0000 C   0  0
    7.4128  -12.4527    0.0000 C   0  0
    8.0535  -13.6264    0.0000 C   0  0
    4.0227  -14.4422    0.0000 C   0  0
    4.1634  -11.8086    0.0000 N   0  0
    5.4543  -11.1514    0.0000 C   0  0
    8.0776  -12.8555    0.0000 C   0  0
    3.2096  -14.4250    0.0000 C   0  0
    4.6488  -11.1514    0.0000 C   0  0  1  0  0  0
    3.3923  -11.5542    0.0000 C   0  0
    5.7846  -10.4590    0.0000 C   0  0  1  0  0  0
    2.8276  -13.7161    0.0000 C   0  0
    4.1737  -10.4901    0.0000 C   0  0  2  0  0  0
    3.4165  -10.7797    0.0000 C   0  0
    2.7111  -11.9190    0.0000 C   0  0
    5.3888   -9.7984    0.0000 C   0  0
    6.1529   -9.7846    0.0000 C   0  0
    4.6178   -9.8156    0.0000 C   0  0  2  0  0  0
    3.3061  -10.1115    0.0000 C   0  0
    2.7628  -10.3701    0.0000 C   0  0
    2.0531  -11.5163    0.0000 C   0  0
    4.8723   -8.7695    0.0000 C   0  0
    6.9618   -9.7673    0.0000 C   0  0
    4.2185   -9.1654    0.0000 N   0  3  2  0  0  0
    3.4923   -9.3750    0.0000 C   0  0
    2.0773  -10.7384    0.0000 C   0  0
    7.3783  -10.4556    0.0000 C   0  0
    3.8262   -8.5109    0.0000 C   0  0
    5.0708  -12.1458    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  6
 10 18  1  0
 11 19  2  0
 13 20  1  0
 14 21  1  0
 15 22  2  0
 18 23  2  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  2  0
 26 31  1  0
 27 32  1  1
 27 33  1  0
 29 34  1  0
 29 35  1  1
 30 36  1  0
 31 37  2  0
 33 38  1  0
 33 39  2  0
 34 40  1  0
 35 41  1  0
 36 42  2  0
 39 43  1  0
 40 44  1  6
  7 10  1  0
  8 12  1  0
 13  9  1  1
 16 20  1  0
 19 23  1  0
 22 25  1  0
 29 30  1  0
 34 32  1  1
 37 42  1  0
 38 40  1  0
 40 41  1  0
 25 45  1  1
  2 45  1  1
M  CHG  2   8   1  40   1
M  END
> <Source_Id>
C09144

> <Synonyms>
C-Curarine
 C-Curarine I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
C-Curarine

> <Canonical_Smiles>
C\C=C/1\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C5=CN6c7ccccc7[C@]89CC[N@@+]%10(C)C\C(=C\C)\[C@H](C[C@@H]8%10)C%11=CN(c%12ccccc3%12)[C@]45O[C@@]69%11

> <MMDid>
6147

> <Molecular_Formula>
C40H44N4O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
596.352609

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   17.2571  -13.6471    0.0000 C   0  0  1  0  0  0
   16.4351  -13.5843    0.0000 C   0  0  1  0  0  0
   18.0730  -13.7675    0.0000 O   0  0
   17.1197  -12.8362    0.0000 C   0  0  2  0  0  0
   17.4497  -14.4521    0.0000 C   0  0
   16.1202  -14.3460    0.0000 C   0  0  2  0  0  0
   16.1179  -12.8156    0.0000 C   0  0
   18.4416  -13.0291    0.0000 C   0  0  2  0  0  0
   17.8507  -12.4500    0.0000 C   0  0
   17.0170  -12.0063    0.0000 C   0  0
   16.7489  -14.8813    0.0000 C   0  0
   15.3565  -14.6691    0.0000 C   0  0
   15.7863  -15.0996    0.0000 C   0  0
   15.3502  -12.5057    0.0000 C   0  0
   19.2567  -12.8823    0.0000 C   0  0
   14.5884  -14.3515    0.0000 C   0  0  1  0  0  0
   14.5843  -12.8166    0.0000 C   0  0
   19.7877  -13.5218    0.0000 C   0  0
   14.2712  -13.5828    0.0000 C   0  0  1  0  0  0
   13.9569  -14.8898    0.0000 C   0  0  2  0  0  0
   13.9960  -12.2312    0.0000 C   0  0
   20.6046  -13.3796    0.0000 C   0  0
   19.5000  -14.2991    0.0000 C   0  0
   13.4410  -13.6517    0.0000 C   0  0
   13.2491  -14.4592    0.0000 C   0  0
   14.0227  -15.7186    0.0000 C   0  0
   13.1797  -15.1920    0.0000 O   0  0
   14.2115  -11.4301    0.0000 O   0  0
   12.9028  -13.0203    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  6
 16 12  1  6
 14 17  2  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  6
 20 25  1  0
 20 26  1  1
 20 27  1  6
 21 28  2  0
 24 29  2  0
  6 11  1  0
  8  9  1  0
 17 19  1  0
 24 25  1  0
M  END
> <Source_Id>
C09145
LMPR0105050001

> <Synonyms>
Ophiobolin A
LMPR0105050001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ophiobolin A

> <Canonical_Smiles>
C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)C(=CC[C@@H]23)C=O)C=C(C)C

> <MMDid>
6148

> <Molecular_Formula>
C25H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.26136

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    6.0033  -11.7286    0.0000 C   0  0  1  0  0  0
    5.1930  -11.7148    0.0000 C   0  0
    6.3999  -12.4320    0.0000 C   0  0  1  0  0  0
    6.4206  -11.0355    0.0000 N   0  0
    4.6792  -12.3906    0.0000 N   0  0
    4.7137  -11.0148    0.0000 C   0  0
    5.9826  -13.1286    0.0000 C   0  0
    7.2068  -12.4424    0.0000 C   0  0
    6.8033  -13.1699    0.0000 C   0  0
    6.0378  -10.3217    0.0000 C   0  0
    7.2275  -11.0458    0.0000 C   0  0
    3.8723  -12.1113    0.0000 C   0  0
    5.1723  -13.1182    0.0000 C   0  0  2  0  0  0
    3.8930  -11.2941    0.0000 C   0  0
    5.2171  -10.3182    0.0000 C   0  0
    7.6206  -11.7527    0.0000 C   0  0
    7.6516  -13.1837    0.0000 C   0  0
    3.1689  -12.5044    0.0000 C   0  0
    4.7309  -13.8424    0.0000 O   0  0
    3.1895  -10.8872    0.0000 C   0  0
    2.4758  -12.0906    0.0000 C   0  0
    2.4792  -11.2872    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  6
 14 20  1  0
 18 21  2  0
 20 22  2  0
  7 13  1  0
 10 15  1  0
 11 16  1  0
 12 14  2  0
 21 22  1  0
M  END
> <Source_Id>
C09146

> <Synonyms>
Eburnamine
 Eburnamenin-14-ol, 14,15-dihydro-, (14alpha)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eburnamine

> <Canonical_Smiles>
CC[C@]12CCCN3CCc4c([C@@H]13)n([C@@H](O)C2)c5ccccc45

> <MMDid>
6149

> <Molecular_Formula>
C19H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.188863

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    5.3977  -11.7470    0.0000 C   0  0
    5.4046  -12.5635    0.0000 C   0  0
    4.6811  -11.3477    0.0000 C   0  0
    6.1081  -11.3339    0.0000 C   0  0
    4.7053  -12.9945    0.0000 C   0  0
    6.1219  -12.9738    0.0000 O   0  0
    3.9750  -11.7677    0.0000 C   0  0
    4.6742  -10.5242    0.0000 O   0  0
    6.8211  -11.7366    0.0000 C   0  0
    6.1046  -10.5105    0.0000 C   0  0
    3.9888  -12.5945    0.0000 C   0  0
    4.7156  -13.8180    0.0000 C   0  0  2  0  0  0
    6.8280  -12.5531    0.0000 C   0  0
    3.2551  -11.3650    0.0000 C   0  0
    3.9543  -10.1208    0.0000 C   0  0
    6.8142  -10.0898    0.0000 C   0  0
    3.2792  -13.0152    0.0000 O   0  0
    4.0095  -14.2379    0.0000 C   0  0  1  0  0  0
    5.4322  -14.2207    0.0000 O   0  0
    7.5445  -12.9669    0.0000 O   0  0
    3.2482  -10.5415    0.0000 C   0  0
    4.3991   -9.4664    0.0000 C   0  0
    3.3516   -9.4250    0.0000 C   0  0
    6.8108   -9.2629    0.0000 C   0  0
    3.2930  -13.8352    0.0000 C   0  0  1  0  0  0
    4.0198  -15.0613    0.0000 C   0  0
    2.5833  -14.2586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  1
 13 20  2  0
 14 21  2  0
 15 22  1  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  6
 25 27  1  1
  7 11  1  0
  9 13  1  0
 15 21  1  0
 18 25  1  0
M  END
> <Source_Id>
C09147
DB04886

> <Synonyms>
Calanolide A
Calanolide A

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Calanolide A

> <Canonical_Smiles>
CCCC1=CC(=O)Oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c4C=CC(C)(C)Oc4c12

> <MMDid>
6150

> <Molecular_Formula>
C22H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.178025

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   15.2441  -13.8073    0.0000 C   0  0  1  0  0  0
   15.9613  -13.3935    0.0000 C   0  0  1  0  0  0
   15.2406  -14.6349    0.0000 C   0  0  2  0  0  0
   14.5303  -13.3901    0.0000 C   0  0
   15.2372  -12.9797    0.0000 C   0  0
   16.6751  -13.8142    0.0000 C   0  0
   15.9682  -12.5659    0.0000 C   0  0
   15.9544  -15.0522    0.0000 C   0  0
   14.5303  -15.0487    0.0000 C   0  0
   13.8096  -13.8073    0.0000 C   0  0
   16.6751  -14.6418    0.0000 C   0  0
   17.3958  -13.4039    0.0000 C   0  0
   16.6889  -12.1625    0.0000 C   0  0
   13.8096  -14.6349    0.0000 C   0  0  1  0  0  0
   14.9337  -15.7660    0.0000 C   0  0
   14.1061  -15.7660    0.0000 C   0  0
   17.3924  -15.0556    0.0000 O   0  0
   17.4027  -12.5797    0.0000 C   0  0  1  0  0  0
   18.1234  -12.1728    0.0000 C   0  0
   17.3958  -11.7487    0.0000 C   0  0
   18.8372  -12.5832    0.0000 C   0  0
   13.0957  -15.0483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  6
  3  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
  9 15  1  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 18 19  1  1
 18 20  1  6
 19 21  2  0
  8 11  1  0
 10 14  1  0
 13 18  1  0
 14 22  1  6
M  END
> <Source_Id>
C09148

> <Synonyms>
Oryzalexin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oryzalexin A

> <Canonical_Smiles>
CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12

> <MMDid>
6151

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    5.8904  -11.6346    0.0000 C   0  0  2  0  0  0
    5.0835  -11.7415    0.0000 C   0  0
    6.3835  -12.2829    0.0000 C   0  0  2  0  0  0
    6.1973  -10.8898    0.0000 N   0  0
    4.6352  -12.4760    0.0000 N   0  0
    4.5249  -11.0932    0.0000 C   0  0
    6.0697  -13.0346    0.0000 C   0  0
    7.1870  -12.1760    0.0000 C   0  0
    6.8904  -12.9587    0.0000 C   0  0
    5.7180  -10.2346    0.0000 C   0  0
    7.0042  -10.7829    0.0000 C   0  0
    3.8042  -12.2794    0.0000 C   0  0
    5.2663  -13.1415    0.0000 C   0  0
    3.8008  -11.4656    0.0000 C   0  0
    4.9008  -10.3518    0.0000 C   0  0
    7.4973  -11.4277    0.0000 C   0  0
    7.7421  -12.8484    0.0000 C   0  0
    3.1008  -12.6898    0.0000 C   0  0
    4.9283  -13.9277    0.0000 O   0  0
    3.0939  -11.0656    0.0000 C   0  0
    2.3939  -12.2829    0.0000 C   0  0
    2.3801  -11.4725    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 18 21  2  0
 20 22  2  0
  7 13  1  0
 10 15  1  0
 11 16  1  0
 12 14  2  0
 21 22  1  0
M  END
> <Source_Id>
C09149

> <Synonyms>
Eburnamonine
 Vinburnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eburnamonine

> <Canonical_Smiles>
CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c5ccccc45

> <MMDid>
6152

> <Molecular_Formula>
C19H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.173213

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    5.0254  -11.8695    0.0000 C   0  0  1  0  0  0
    4.3047  -12.2833    0.0000 C   0  0  2  0  0  0
    5.7427  -12.2902    0.0000 C   0  0
    4.5703  -11.1833    0.0000 O   0  0
    5.8220  -11.6523    0.0000 C   0  0
    4.3013  -13.1109    0.0000 C   0  0  1  0  0  0
    3.5875  -11.8661    0.0000 C   0  0
    4.0841  -11.4799    0.0000 C   0  0
    5.7392  -13.1178    0.0000 C   0  0
    6.4634  -11.8764    0.0000 C   0  0
    5.0875  -10.5385    0.0000 C   0  0  1  0  0  0
    5.8599  -10.8281    0.0000 C   0  0
    5.0185  -13.5281    0.0000 C   0  0
    3.5875  -13.5247    0.0000 C   0  0
    2.8668  -12.2833    0.0000 C   0  0
    7.1737  -12.2902    0.0000 O   0  0
    5.8013  -10.1212    0.0000 C   0  0
    4.3565  -10.1454    0.0000 C   0  0
    2.8668  -13.1109    0.0000 C   0  0
    3.1668  -14.2419    0.0000 C   0  0
    3.9978  -14.2419    0.0000 C   0  0
    6.5185  -10.5350    0.0000 C   0  0
    7.2358  -10.1212    0.0000 O   0  0
    6.5185  -11.3661    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  2  0
  3 10  1  0
 11  4  1  6
  5 12  1  0
  6 13  1  1
  6 14  1  0
  7 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
  9 13  1  0
 11 12  1  1
 15 19  1  0
M  END
> <Source_Id>
C09150

> <Synonyms>
17-Oxogrindelic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Oxogrindelic acid

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@]23CC[C@@](C)(CC(=O)O)O3

> <MMDid>
6153

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    6.1284  -10.1405    0.0000 C   0  0
    6.8330   -9.7297    0.0000 C   0  0
    6.6573   -8.9314    0.0000 O   0  0
    5.8441   -8.8507    0.0000 C   0  0
    5.5146   -9.5989    0.0000 C   0  0
    4.7159  -13.3311    0.0000 C   0  0  2  0  0  0
    4.7194  -12.5319    0.0000 C   0  0  1  0  0  0
    4.0305  -13.7311    0.0000 C   0  0  2  0  0  0
    5.4083  -13.7346    0.0000 C   0  0
    4.7091  -14.1270    0.0000 C   0  0
    4.0305  -12.1326    0.0000 C   0  0  1  0  0  0
    5.4152  -12.1361    0.0000 C   0  0  1  0  0  0
    3.3380  -13.3311    0.0000 C   0  0  2  0  0  0
    3.8167  -14.5064    0.0000 C   0  0
    4.2339  -14.5064    0.0000 O   0  0
    6.1083  -13.3380    0.0000 C   0  0
    3.3380  -12.5319    0.0000 C   0  0  1  0  0  0
    3.8167  -12.9043    0.0000 O   0  0
    6.1083  -12.5388    0.0000 C   0  0  2  0  0  0
    5.4221  -11.3367    0.0000 C   0  0
    5.4083  -12.9319    0.0000 C   0  0
    2.6422  -12.9353    0.0000 O   0  0
    6.8008  -12.1464    0.0000 C   0  0
    6.1221  -10.9402    0.0000 C   0  0  1  0  0  0
    6.8077  -11.3505    0.0000 O   0  0
    7.4897  -12.5526    0.0000 O   0  0
    3.1042  -14.9083    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  1
  6  8  1  0
  6  9  1  0
  6 10  1  6
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
  8 15  1  6
  9 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 12 20  1  0
 12 21  1  1
 13 22  1  1
 19 23  1  0
 20 24  1  0
 23 25  1  0
 23 26  2  0
 24  1  1  6
 13 17  1  0
 14 18  1  0
 19 16  1  1
 17 22  1  1
 24 25  1  0
  1  2  2  0
 14 27  2  0
M  END
> <Source_Id>
C09151

> <Synonyms>
Palmarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Palmarin

> <Canonical_Smiles>
C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]3(C)[C@H]2[C@@H]4OC(=O)[C@@]3(O)[C@H]5O[C@@H]45)c6cocc6

> <MMDid>
6154

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    4.5629  -12.1473    0.0000 C   0  0  2  0  0  0
    5.0147  -12.7783    0.0000 C   0  0  2  0  0  0
    4.5595  -11.3852    0.0000 C   0  0
    3.8457  -12.3818    0.0000 C   0  0
    5.0078  -11.5301    0.0000 C   0  0
    5.7353  -12.5232    0.0000 N   0  3  1  0  0  0
    4.5629  -13.3714    0.0000 N   0  0
    5.0078  -13.5335    0.0000 C   0  0  2  0  0  0
    6.1388  -14.1818    0.0000 C   0  0  1  0  0  0
    4.9319  -10.7370    0.0000 C   0  0
    3.8043  -11.3852    0.0000 C   0  0
    3.8457  -13.1370    0.0000 C   0  0
    3.1905  -12.0025    0.0000 C   0  0
    5.7319  -11.7611    0.0000 C   0  0
    6.3802  -12.9266    0.0000 C   0  0
    6.4629  -12.3232    0.0000 C   0  0
    5.3836  -14.1818    0.0000 C   0  0
    4.4698  -14.0645    0.0000 O   0  0
    6.4698  -13.6852    0.0000 C   0  0
    5.6871  -10.7370    0.0000 O   0  0
    4.5491  -10.0783    0.0000 O   0  0
    3.4319  -10.7370    0.0000 O   0  0
    3.1905  -13.5163    0.0000 C   0  0
    2.5319  -12.3818    0.0000 C   0  0
    7.2181  -13.6818    0.0000 C   0  0
    6.0595  -10.0818    0.0000 C   0  0
    2.5319  -13.1370    0.0000 C   0  0
    7.5940  -14.3370    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  2  8  1  0
  9  3  1  1
  3 10  1  0
  3 11  1  0
  4 12  2  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  6
  8 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  0
 10 21  2  0
 11 22  1  0
 12 23  1  0
 13 24  2  0
 19 25  2  0
 20 26  1  0
 23 27  2  0
 25 28  1  0
  6 14  1  0
  7 12  1  0
  9 17  1  0
 15 19  1  0
 24 27  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C09152

> <Synonyms>
Echitamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echitamine

> <Canonical_Smiles>
COC(=O)C1(CO)[C@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)C/C/2=C/C

> <MMDid>
6155

> <Molecular_Formula>
C22H29N2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
385.213282

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
    9.8130  -12.4344    0.0000 C   0  0
   10.5303  -12.8478    0.0000 C   0  0
   11.2434  -12.4344    0.0000 C   0  0
   11.9488  -12.8444    0.0000 C   0  0
   12.6695  -12.4309    0.0000 C   0  0
   13.3785  -12.8368    0.0000 C   0  0
   14.0957  -12.4164    0.0000 C   0  0
   14.8087  -12.8334    0.0000 C   0  0
   15.5108  -12.4129    0.0000 C   0  0
   16.2315  -12.8299    0.0000 C   0  0
   16.9370  -12.4095    0.0000 C   0  0
   17.6542  -12.8230    0.0000 C   0  0
   18.3665  -12.4060    0.0000 C   0  0
   19.0803  -12.8196    0.0000 C   0  0
   21.2566  -13.9996    0.0000 C   0  0  2  0  0  0
   21.3167  -14.8251    0.0000 C   0  0  1  0  0  0
   21.9980  -14.3592    0.0000 C   0  0  1  0  0  0
   20.5117  -13.6358    0.0000 C   0  0  1  0  0  0
   20.6250  -15.2953    0.0000 C   0  0  1  0  0  0
   22.7034  -14.7693    0.0000 C   0  0
   19.8236  -14.0872    0.0000 C   0  0  2  0  0  0
   20.5083  -12.8137    0.0000 O   0  0
   19.8836  -14.9204    0.0000 C   0  0  2  0  0  0
   20.8010  -16.0926    0.0000 C   0  0
   23.4980  -14.5462    0.0000 O   0  0
   19.0822  -13.7310    0.0000 C   0  0
   19.1311  -15.2697    0.0000 C   0  0  1  0  0  0
   19.8691  -15.7467    0.0000 O   0  0
   20.2750  -16.7352    0.0000 C   0  0
   18.9483  -16.0677    0.0000 C   0  0  2  0  0  0
   18.4326  -14.8466    0.0000 C   0  0
   19.4487  -16.7283    0.0000 C   0  0
   20.6319  -17.4759    0.0000 C   0  0
   18.1289  -16.1422    0.0000 C   0  0
   18.7914  -16.7982    0.0000 O   0  0
   17.8107  -15.3829    0.0000 C   0  0
   21.4547  -17.4759    0.0000 O   0  0
   17.6982  -16.8443    0.0000 O   0  0
   17.0099  -15.1924    0.0000 C   0  0
   22.8018  -13.8300    0.0000 C   0  0
   19.7926  -12.4014    0.0000 C   0  0
   19.7892  -11.5751    0.0000 O   0  0
    9.1052  -12.8498    0.0000 C   0  0
   21.9792  -13.3625    0.0000 O   0  0
   21.9750  -12.5208    0.0000 C   0  0
   22.6957  -12.1006    0.0000 C   0  0
   21.2460  -12.1078    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 16 15  1  6
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  6
 17 40  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  0
 19 24  1  6
 20 25  1  0
 21 26  1  6
 23 27  1  0
 23 28  1  6
 24 29  2  0
 27 30  1  0
 27 31  1  1
 29 32  1  0
 29 33  1  0
 30 34  1  0
 30 35  1  1
 31 36  2  0
 33 37  1  0
 34 38  2  0
 36 39  1  0
 16 17  1  0
 21 23  1  0
 30 32  1  0
 34 36  1  0
  1  2  1  0
 22 41  1  0
  2  3  1  0
 41 42  2  0
 41 14  1  0
  3  4  1  0
  1 43  1  0
  4  5  1  0
 15 44  1  6
  5  6  1  0
 44 45  1  0
  6  7  1  0
 45 46  1  0
  7  8  1  0
 45 47  2  0
M  END
> <Source_Id>
C09153

> <Synonyms>
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate
 Croton factor F1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-O-Palmitoyl-16-hydroxyphorbol 13-acetate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4[C@@](C)(CO)[C@]14OC(=O)C

> <MMDid>
6156

> <Molecular_Formula>
C38H60O9

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.423735

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   16.4741  -14.8479    0.0000 C   0  0
   15.9681  -14.1586    0.0000 C   0  0
   15.9785  -15.5447    0.0000 N   0  0
   17.2862  -14.8284    0.0000 C   0  0
   16.4379  -13.4380    0.0000 C   0  0
   17.2540  -13.4162    0.0000 C   0  0
   17.6801  -14.1139    0.0000 C   0  0
   18.4965  -14.0915    0.0000 C   0  0
   18.8869  -13.3756    0.0000 C   0  0
   18.4608  -12.6779    0.0000 N   0  0
   17.6443  -12.7003    0.0000 C   0  0
   15.9860  -12.7122    0.0000 C   0  0
   17.7279  -15.5605    0.0000 C   0  0
   15.1574  -15.2443    0.0000 C   0  0
   15.1541  -14.4293    0.0000 C   0  0
   14.4697  -14.0593    0.0000 C   0  0
   13.7846  -14.4627    0.0000 C   0  0
   13.7463  -15.2777    0.0000 C   0  0
   14.5141  -15.6894    0.0000 C   0  0
  1  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  7  2  0
  5 12  1  0
  6  5  2  0
  4 13  1  0
  5  2  1  0
  2 15  1  0
 14  3  1  0
  3  1  1  0
  1  2  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <Source_Id>
C09154

> <Synonyms>
Ellipticine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ellipticine

> <Canonical_Smiles>
Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13

> <MMDid>
6157

> <Molecular_Formula>
C17H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.115698

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    1.2793    0.4207    0.0000 C   0  0  1  0  0  0
    0.5897   -0.0414    0.0000 C   0  0  1  0  0  0
    1.2241    1.2483    0.0000 C   0  0  2  0  0  0
    1.9655    0.8897    0.0000 C   0  0
   -0.1552    0.3241    0.0000 C   0  0  1  0  0  0
    0.7655   -0.8448    0.0000 C   0  0
    0.4793    1.6138    0.0000 C   0  0  1  0  0  0
    1.8035    1.8345    0.0000 O   0  0
    2.6759    1.3103    0.0000 C   0  0
    2.7586    0.6793    0.0000 C   0  0
   -0.8966   -0.0207    0.0000 C   0  0  1  0  0  0
   -0.2103    1.1517    0.0000 C   0  0  1  0  0  0
   -0.1621   -0.5000    0.0000 O   0  0
    0.2448   -1.4828    0.0000 C   0  0
    0.4724    2.4379    0.0000 O   0  0
   -1.0931   -0.8241    0.0000 C   0  0  2  0  0  0
   -1.6000    0.4103    0.0000 C   0  0
   -0.9517    1.5138    0.0000 C   0  0
   -0.5828   -1.4793    0.0000 C   0  0
    0.5966   -2.2310    0.0000 C   0  0
   -1.9138   -0.8862    0.0000 C   0  0
   -1.0966   -1.6483    0.0000 O   0  0
   -2.2276   -0.1241    0.0000 C   0  0
    1.4172   -2.2276    0.0000 O   0  0
   -2.3483   -1.5897    0.0000 O   0  0
   -3.0310    0.0690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  2  0
  7 15  1  1
 11 16  1  0
 11 17  1  1
 12 18  1  6
 14 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  2  0
 20 24  1  0
 21 25  2  0
 23 26  1  0
  3  4  1  0
  7 12  1  0
 16 19  1  0
 21 23  1  0
M  END
> <Source_Id>
C09155
LMPR0104330001

> <Synonyms>
Phorbol
LMPR0104330001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phorbol

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C

> <MMDid>
6158

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910582D

 53 61  0  0  1  0            999 V2000
   11.0969  -14.2514    0.0000 C   0  0
   11.6213  -13.6178    0.0000 C   0  0
   13.0530  -16.5365    0.0000 C   0  0
   12.3165  -16.1551    0.0000 C   0  0  2  0  0  0
   12.0654  -15.3664    0.0000 C   0  0
   12.4399  -14.6373    0.0000 C   0  0  1  0  0  0
   13.2260  -14.3853    0.0000 C   0  0
   13.9625  -14.7666    0.0000 C   0  0  1  0  0  0
   14.2178  -15.5575    0.0000 C   0  0
   13.8390  -16.2886    0.0000 C   0  0
   15.0342  -15.6946    0.0000 N   0  0
   15.1547  -16.5136    0.0000 C   0  0
   14.4161  -16.8740    0.0000 C   0  0
   14.3651  -17.6950    0.0000 C   0  0
   15.0526  -18.1557    0.0000 C   0  0
   15.7912  -17.7912    0.0000 C   0  0
   15.8423  -16.9702    0.0000 C   0  0
   11.5361  -16.4452    0.0000 N   0  0
   11.0513  -15.7734    0.0000 C   0  0
   11.3928  -15.0210    0.0000 C   0  0
   12.8916  -15.3625    0.0000 C   0  0
   12.8875  -16.1083    0.0000 O   0  0
   13.6000  -15.7750    0.0000 C   0  0
   13.2625  -14.8375    0.0000 O   0  0
   17.6497  -14.1118    0.0000 C   0  0  1  0  0  0
   18.0826  -13.5322    0.0000 C   0  0  2  0  0  0
   18.2298  -14.5748    0.0000 C   0  0
   18.7553  -13.9626    0.0000 C   0  0  2  0  0  0
   19.2332  -13.4569    0.0000 C   0  0  2  0  0  0
   19.8541  -13.9309    0.0000 C   0  0
   19.4735  -12.6595    0.0000 C   0  0  1  0  0  0
   15.8320  -13.6889    0.0000 C   0  0
   16.5121  -14.6468    0.0000 N   0  0
   15.8328  -14.4089    0.0000 C   0  0
   15.2051  -13.3293    0.0000 C   0  0
   15.2051  -14.7769    0.0000 C   0  0
   14.5877  -13.6889    0.0000 C   0  0
   14.5877  -14.4089    0.0000 C   0  0
   16.9323  -14.0638    0.0000 C   0  0
   16.5246  -13.4784    0.0000 C   0  0
   16.7246  -12.7838    0.0000 C   0  0
   17.3893  -12.5117    0.0000 C   0  0
   18.0159  -12.8582    0.0000 N   0  0
   18.5333  -11.8875    0.0000 C   0  0
   17.4417  -14.8750    0.0000 C   0  0
   18.0041  -15.4333    0.0000 O   0  0
   17.7917  -16.2041    0.0000 C   0  0
   16.6709  -15.0792    0.0000 O   0  0
   20.2846  -12.4692    0.0000 C   0  0
   13.9666  -13.3333    0.0000 O   0  0
   13.3458  -13.6875    0.0000 C   0  0
   19.0500  -11.9375    0.0000 O   0  0
   11.2964  -17.2346    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  3  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
  1  2  1  0
 18 19  1  0
  3  4  1  0
 19 20  1  0
 20  6  1  0
  1 20  2  0
  9 10  2  0
 10 13  1  0
  5 21  1  0
 12 11  1  0
 21 22  1  0
 27 28  1  0
 29 30  1  1
 25 26  1  0
 25 27  1  0
 26 29  1  0
 40 32  1  0
 39 33  1  0
 32 34  2  0
 32 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 33 34  1  0
 37 38  1  0
 39 40  2  0
 40 41  1  0
 39 25  1  0
 41 42  1  0
 42 43  1  0
 26 43  1  1
 43 44  1  1
 25 45  1  6
 45 46  1  0
 46 47  1  0
 45 48  2  0
 28 44  1  1
 28 30  1  0
 31 49  1  0
 29 31  1  0
 11  9  1  0
 22 23  1  0
  4  5  1  1
 37 50  1  0
 21 24  2  0
 50 51  1  0
  8 38  1  6
  6  5  1  1
 31 52  1  6
 18 53  1  0
M  END
> <Source_Id>
C09156

> <Synonyms>
Epivoacorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epivoacorine

> <Canonical_Smiles>
COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1\C(=C/C)\CN2C)c5cc6[nH]c7c(CCN8C[C@H]9C[C@H]([C@@H](C)O)[C@H]8[C@]7(C9)C(=O)OC)c6cc5OC

> <MMDid>
6159

> <Molecular_Formula>
C43H52N4O6

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.388686

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
   15.5856  -12.2892    0.0000 C   0  0
   16.2987  -12.7064    0.0000 C   0  0
   17.0118  -12.2892    0.0000 C   0  0
   17.7214  -12.7064    0.0000 C   0  0
   18.4345  -12.2892    0.0000 C   0  0
   19.1476  -12.7064    0.0000 C   0  0
   19.8606  -12.2892    0.0000 C   0  0
   20.5744  -12.7064    0.0000 C   0  0
   21.2840  -12.2892    0.0000 C   0  0
   14.3008  -14.1184    0.0000 C   0  0  1  0  0  0
   14.3559  -14.9487    0.0000 C   0  0  1  0  0  0
   13.5567  -13.7529    0.0000 C   0  0  1  0  0  0
   15.0448  -14.4797    0.0000 C   0  0
   14.8828  -13.5364    0.0000 O   0  0
   13.6670  -15.4067    0.0000 C   0  0  1  0  0  0
   12.8677  -14.2150    0.0000 C   0  0  2  0  0  0
   13.5463  -12.9261    0.0000 O   0  0
   15.8407  -14.6901    0.0000 C   0  0
   15.7545  -14.0598    0.0000 C   0  0
   12.9228  -15.0418    0.0000 C   0  0  2  0  0  0
   13.8429  -16.2128    0.0000 C   0  0
   12.1270  -13.8495    0.0000 C   0  0
   12.1822  -15.3894    0.0000 C   0  0  1  0  0  0
   12.9159  -15.8653    0.0000 O   0  0
   13.3222  -16.8500    0.0000 C   0  0
   11.9891  -16.1887    0.0000 C   0  0  2  0  0  0
   11.4795  -14.9556    0.0000 C   0  0
   12.4953  -16.8431    0.0000 C   0  0
   11.1692  -16.2542    0.0000 C   0  0
   11.9822  -17.0155    0.0000 O   0  0
   10.8554  -15.4894    0.0000 C   0  0
   10.7347  -16.9569    0.0000 O   0  0
   10.0526  -15.2963    0.0000 C   0  0
   14.8750  -12.7084    0.0000 C   0  0
   14.1567  -12.3026    0.0000 O   0  0
   13.7368  -17.5631    0.0000 C   0  0
   14.5618  -17.5628    0.0000 O   0  0
   12.8267  -12.5226    0.0000 C   0  0
   12.8163  -11.6977    0.0000 C   0  0
   12.1174  -12.9440    0.0000 O   0  0
   13.5255  -11.2762    0.0000 C   0  0
   12.0967  -11.2942    0.0000 C   0  0
   12.0863  -10.4692    0.0000 C   0  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  6
 11 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  1  0
 15 20  1  0
 15 21  1  6
 16 22  1  6
 20 23  1  0
 20 24  1  6
 21 25  2  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  0
 26 30  1  1
 27 31  2  0
 29 32  2  0
 31 33  1  0
 11 13  1  1
 16 20  1  0
 26 28  1  0
 29 31  1  0
  6  7  1  0
 14 34  1  0
 34  1  1  0
  7  8  1  0
 34 35  2  0
  8  9  1  0
 25 36  1  0
 36 37  1  0
 17 38  1  0
  1  2  1  0
 38 39  1  0
  2  3  1  0
 38 40  2  0
  3  4  1  0
 39 41  1  0
  4  5  1  0
 39 42  2  0
  5  6  1  0
 42 43  1  0
M  END
> <Source_Id>
C09157

> <Synonyms>
Phorbol 12-tiglate 13-decanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phorbol 12-tiglate 13-decanoate

> <Canonical_Smiles>
CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)\C(=C\C)\C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)C4=O)[C@@H]1C2(C)C

> <MMDid>
6160

> <Molecular_Formula>
C35H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.36622

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    0.5379    0.0241    0.0000 C   0  0
    0.5345   -0.8000    0.0000 C   0  0
   -0.1793    0.4379    0.0000 C   0  0
    1.2552    0.4345    0.0000 C   0  0
   -0.1793   -1.2172    0.0000 C   0  0
    1.2483   -1.2207    0.0000 O   0  0
   -0.8966    0.0276    0.0000 C   0  0
   -0.1793    1.2655    0.0000 O   0  0
    1.2586    1.2621    0.0000 C   0  0
    1.9690    0.0172    0.0000 C   0  0
   -0.8966   -0.8034    0.0000 C   0  0
   -0.1759   -2.0448    0.0000 C   0  0
    1.9655   -0.8069    0.0000 C   0  0
   -1.6138    0.4379    0.0000 C   0  0
   -0.8966    1.6793    0.0000 C   0  0
    1.9759    1.6724    0.0000 C   0  0
    0.5379    1.6793    0.0000 C   0  0
   -1.6103   -1.2172    0.0000 O   0  0
   -0.8897   -2.4586    0.0000 C   0  0
    0.5414   -2.4517    0.0000 O   0  0
    2.6793   -1.2241    0.0000 O   0  0
   -1.6138    1.2655    0.0000 C   0  0
   -1.4724    2.3172    0.0000 C   0  0
   -0.5517    2.4000    0.0000 C   0  0
    1.9793    2.5000    0.0000 C   0  0
    0.5448    2.5069    0.0000 C   0  0
   -2.3241   -0.8069    0.0000 C   0  0
   -1.6035   -2.0483    0.0000 C   0  0
   -0.8862   -3.2828    0.0000 C   0  0
    1.2621    2.9172    0.0000 C   0  0
   -2.3172   -2.4655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  2  0
 13 21  2  0
 14 22  2  0
 15 23  1  0
 15 24  1  0
 16 25  1  0
 17 26  2  0
 18 27  1  0
 19 28  2  0
 19 29  1  0
 25 30  2  0
 28 31  1  0
  7 11  1  0
 10 13  1  0
 15 22  1  0
 26 30  1  0
M  END
> <Source_Id>
C09158

> <Synonyms>
Calophyllolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calophyllolide

> <Canonical_Smiles>
COc1c2C=CC(C)(C)Oc2c3C(=CC(=O)Oc3c1C(=O)\C(=C\C)\C)c4ccccc4

> <MMDid>
6161

> <Molecular_Formula>
C26H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.162375

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    3.9855  -12.6016    0.0000 C   0  0  2  0  0  0
    3.9889  -11.7706    0.0000 C   0  0  1  0  0  0
    3.2717  -13.0120    0.0000 C   0  0  2  0  0  0
    4.6992  -13.0154    0.0000 C   0  0
    4.7061  -11.3568    0.0000 C   0  0  2  0  0  0
    3.2717  -11.3533    0.0000 C   0  0
    3.9820  -10.9430    0.0000 C   0  0
    2.5510  -12.6016    0.0000 C   0  0
    5.4165  -12.6051    0.0000 C   0  0
    5.4165  -11.7809    0.0000 C   0  0
    4.7130  -10.5326    0.0000 C   0  0
    2.5510  -11.7706    0.0000 C   0  0
    6.1372  -11.3706    0.0000 C   0  0
    5.4303  -10.1257    0.0000 C   0  0
    6.1441  -10.5430    0.0000 C   0  0  2  0  0  0
    6.1406   -9.7120    0.0000 C   0  0
    6.8542  -10.1250    0.0000 C   0  0
    7.5721  -10.5315    0.0000 C   0  0
    3.4833  -13.8042    0.0000 C   0  0
    2.8542  -13.7208    0.0000 C   0  0
    3.2604  -14.4389    0.0000 O   0  0
    2.0292  -13.7136    0.0000 O   0  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
 10 13  2  0
 11 14  1  0
 13 15  1  0
 15 16  1  6
  8 12  1  0
  9 10  1  0
 14 15  1  0
 15 17  1  1
  1  2  1  0
 17 18  2  0
  1  3  1  0
  3 19  1  1
  1  4  1  1
  3 20  1  6
  2  5  1  0
 20 21  1  0
  2  6  1  0
 20 22  2  0
M  END
> <Source_Id>
C09159

> <Synonyms>
(+)-Pimaric acid
 Dextropimaric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Pimaric acid

> <Canonical_Smiles>
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C

> <MMDid>
6162

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    5.0653  -13.7303    0.0000 C   0  0
    5.0677  -14.5344    0.0000 C   0  0
    3.6812  -14.5386    0.0000 N   0  0
    3.6787  -13.7345    0.0000 C   0  0
    4.3770  -13.3240    0.0000 C   0  0
    5.7578  -12.5189    0.0000 C   0  0  1  0  0  0
    6.4531  -12.1149    0.0000 N   0  0
    7.1490  -12.5107    0.0000 C   0  0
    5.0624  -12.1220    0.0000 C   0  0
    5.0603  -11.3188    0.0000 C   0  0
    5.7520  -10.9146    0.0000 C   0  0  1  0  0  0
    5.7520  -10.1146    0.0000 C   0  0
    6.4478  -11.3146    0.0000 C   0  0
    2.9750  -13.3292    0.0000 C   0  0
    2.9750  -12.5250    0.0000 C   0  0
    3.6745  -12.1250    0.0000 C   0  0
    4.3663  -12.5250    0.0000 C   0  0
    5.7613  -13.3231    0.0000 C   0  0
    6.4458   -9.7042    0.0000 O   0  0
    5.0542   -9.7083    0.0000 N   0  0
  1  2  2  0
 11 12  1  1
 11 13  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 14  1  0
  4  5  2  0
  5  1  1  0
  5 17  1  0
 17  9  1  0
  9  6  1  0
  6 18  1  6
 18  1  1  0
 13  7  1  0
  9 10  2  0
  2  3  1  0
 12 19  2  0
 10 11  1  0
 12 20  1  0
M  END
> <Source_Id>
C09160

> <Synonyms>
Ergine
 Lysergamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergine

> <Canonical_Smiles>
CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N

> <MMDid>
6163

> <Molecular_Formula>
C16H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.137162

$$$$

  SciTegic01210910582D

 46 53  0  0  1  0            999 V2000
   17.2605  -14.2704    0.0000 C   0  0  2  0  0  0
   17.9487  -14.6145    0.0000 C   0  0  1  0  0  0
   16.5647  -14.5939    0.0000 C   0  0  1  0  0  0
   17.8725  -13.8398    0.0000 O   0  0
   17.2087  -13.5029    0.0000 C   0  0  1  0  0  0
   18.1177  -15.3579    0.0000 C   0  0  1  0  0  0
   18.5852  -14.1773    0.0000 C   0  0  2  0  0  0
   16.3861  -15.3372    0.0000 C   0  0  2  0  0  0
   15.9143  -14.1842    0.0000 C   0  0  2  0  0  0
   18.4517  -11.8609    0.0000 C   0  0
   17.8453  -13.0725    0.0000 C   0  0
   16.5171  -13.1615    0.0000 C   0  0
   17.6253  -15.9503    0.0000 C   0  0  2  0  0  0
   18.3408  -16.0328    0.0000 O   0  0
   18.5376  -13.4098    0.0000 C   0  0  2  0  0  0
   19.2883  -14.3960    0.0000 O   0  0
   16.8543  -15.9434    0.0000 C   0  0  1  0  0  0
   15.6220  -15.3958    0.0000 C   0  0  2  0  0  0
   16.1826  -16.0737    0.0000 O   0  0
   15.3254  -14.6870    0.0000 C   0  0  1  0  0  0
   15.0779  -13.5305    0.0000 C   0  0  1  0  0  0
   18.4891  -12.6457    0.0000 O   0  0
   18.4552  -11.0927    0.0000 C   0  0
   18.0073  -16.6109    0.0000 C   0  0
   19.1983  -13.0277    0.0000 C   0  0
   16.8509  -16.7074    0.0000 O   0  0
   15.4185  -16.1289    0.0000 O   0  0
   14.5889  -14.4939    0.0000 C   0  0
   15.0710  -12.7656    0.0000 C   0  0
   14.3172  -13.6332    0.0000 C   0  0
   17.6736  -10.8969    0.0000 C   0  0
   18.7714  -16.6109    0.0000 O   0  0
   19.1914  -12.2602    0.0000 C   0  0
   19.8555  -13.4064    0.0000 C   0  0
   14.7579  -16.5074    0.0000 C   0  0
   15.7281  -12.3871    0.0000 C   0  0
   17.1363  -11.4444    0.0000 C   0  0
   14.0965  -16.1254    0.0000 C   0  0
   14.7579  -17.2758    0.0000 O   0  0
   15.7281  -11.6230    0.0000 C   0  0
   16.3930  -11.2409    0.0000 C   0  0
   14.0931  -15.3648    0.0000 C   0  0
   13.4393  -16.5109    0.0000 C   0  0
   13.4290  -14.9862    0.0000 C   0  0
   12.7753  -16.1323    0.0000 C   0  0
   12.7719  -15.3717    0.0000 C   0  0
  2  1  1  6
  3  1  1  1
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  9  3  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 13 24  1  1
 15 25  1  1
 17 26  1  1
 18 27  1  1
 20 28  1  1
 21 29  1  0
 21 30  1  6
 23 31  1  0
 24 32  1  0
 25 33  1  0
 25 34  2  0
 27 35  1  0
 29 36  1  0
 31 37  1  0
 35 38  1  0
 35 39  2  0
 36 40  1  0
 37 41  1  0
 38 42  2  0
 38 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  2  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 22  1  6
 18 20  1  0
 40 41  1  0
 45 46  1  0
M  END
> <Source_Id>
C09161

> <Synonyms>
Pimelea factor P2
 Daphnopsis factor R1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pimelea factor P2

> <Canonical_Smiles>
C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@]7(O)[C@@H](OC(=O)c8ccccc8)[C@@H](C)[C@H]1[C@H]7[C@@]5(O2)[C@H](C)C[C@@]4(O3)C(=C)C

> <MMDid>
6164

> <Molecular_Formula>
C37H50O9

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.345485

$$$$

  SciTegic01210910582D

 41 47  0  0  1  0            999 V2000
    7.0122  -10.5697    0.0000 C   0  0  2  0  0  0
    7.0087  -11.3448    0.0000 N   0  0
    7.6838  -10.1842    0.0000 C   0  0  1  0  0  0
    6.3294  -10.1842    0.0000 O   0  0
    7.0053   -9.7945    0.0000 O   0  0
    7.6769  -11.7379    0.0000 C   0  0  2  0  0  0
    5.6612  -11.3483    0.0000 C   0  0
    8.3522  -10.5732    0.0000 N   0  0
    7.6838   -9.4091    0.0000 C   0  0
    5.6612  -10.5697    0.0000 C   0  0  2  0  0  0
    8.3487  -11.3517    0.0000 C   0  0
    7.6735  -12.5130    0.0000 C   0  0
    5.1067  -11.9000    0.0000 O   0  0
    9.0238  -10.1911    0.0000 C   0  0
    9.0273   -9.4125    0.0000 C   0  0
    4.6688  -10.1393    0.0000 N   0  0
    5.6578   -9.7393    0.0000 C   0  0
    9.0238  -11.7448    0.0000 O   0  0
    8.3384  -12.9020    0.0000 C   0  0
    3.7944  -10.5594    0.0000 C   0  0
    3.7944  -11.3414    0.0000 C   0  0  2  0  0  0
    3.1151  -10.1738    0.0000 O   0  0
    3.1116  -11.7276    0.0000 C   0  0
    4.4626  -11.7276    0.0000 C   0  0
    3.1116  -12.5061    0.0000 C   0  0
    4.4626  -12.5061    0.0000 N   0  0
    2.4399  -12.8883    0.0000 C   0  0
    3.7944  -12.8951    0.0000 C   0  0  2  0  0  0
    5.1377  -12.8951    0.0000 C   0  0
    2.4399  -13.6703    0.0000 C   0  0
    1.7682  -12.5027    0.0000 C   0  0
    3.7875  -13.6772    0.0000 C   0  0
    3.1082  -14.0599    0.0000 C   0  0
    1.7648  -14.0599    0.0000 C   0  0
    1.0966  -12.8883    0.0000 C   0  0
    3.1082  -14.8350    0.0000 C   0  0
    1.7648  -14.8350    0.0000 N   0  0
    1.0966  -13.6703    0.0000 C   0  0
    7.0000  -12.8958    0.0000 C   0  0
    6.3625   -9.3250    0.0000 C   0  0
    4.9416   -9.3292    0.0000 C   0  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  6
 10 17  1  1
 11 18  2  0
 12 19  1  0
 16 20  1  0
 21 20  1  1
 20 22  2  0
 21 23  1  0
 21 24  1  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  2  0
 34 37  1  0
 34 38  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 26 28  1  0
 32 33  1  0
 35 38  2  0
 36 37  1  0
 12 39  1  0
  1  2  1  0
 17 40  1  0
  1  3  1  0
 17 41  1  0
  1  4  1  0
  1  5  1  6
M  END
> <Source_Id>
C09162

> <Synonyms>
Ergocornine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergocornine

> <Canonical_Smiles>
CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

> <MMDid>
6165

> <Molecular_Formula>
C31H39N5O5

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.29512

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.6655   -0.3379    0.0000 C   0  0  2  0  0  0
    0.0517    0.0724    0.0000 C   0  0
   -0.6690   -1.1655    0.0000 C   0  0  1  0  0  0
   -1.3793    0.0759    0.0000 C   0  0
   -0.6724    0.4931    0.0000 C   0  0
    0.7655   -0.3448    0.0000 C   0  0
    0.0586    0.9000    0.0000 C   0  0
    0.0448   -1.5862    0.0000 C   0  0
   -1.3793   -1.5828    0.0000 C   0  0
   -2.1000   -0.3379    0.0000 C   0  0
   -1.3931    0.9069    0.0000 O   0  0
   -0.2621    1.2138    0.0000 O   0  0
    0.7655   -1.1724    0.0000 C   0  0
    1.4862    0.0621    0.0000 C   0  0
    0.7793    1.3103    0.0000 C   0  0
   -2.1000   -1.1655    0.0000 C   0  0
   -1.1724   -2.3828    0.0000 C   0  0
   -1.8035   -2.2931    0.0000 C   0  0
    1.4931    0.8897    0.0000 C   0  0
    0.7862    2.1379    0.0000 O   0  0
    2.2138    1.3000    0.0000 C   0  0
    2.9310    0.8759    0.0000 C   0  0
    2.2207    2.1276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
 14 19  2  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  8 13  1  0
 10 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C09163

> <Synonyms>
Pisiferic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pisiferic acid

> <Canonical_Smiles>
CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O

> <MMDid>
6166

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 45 52  0  0  1  0            999 V2000
    9.3740  -12.8931    0.0000 C   0  0
    9.3809  -13.6683    0.0000 C   0  0
    8.6982  -12.5027    0.0000 C   0  0
    8.7085  -14.0656    0.0000 C   0  0
    8.0292  -12.9000    0.0000 C   0  0
    8.0327  -13.6752    0.0000 C   0  0
    6.6956  -10.5613    0.0000 C   0  0  2  0  0  0
    6.6921  -11.3406    0.0000 N   0  0
    7.3714  -10.1676    0.0000 C   0  0  1  0  0  0
    6.0128  -10.1676    0.0000 O   0  0
    6.6887   -9.7779    0.0000 O   0  0
    7.3645  -11.7296    0.0000 C   0  0  2  0  0  0
    5.3404  -11.3441    0.0000 C   0  0
    8.0439  -10.5648    0.0000 N   0  0
    7.3714   -9.3924    0.0000 C   0  0
    5.3404  -10.5613    0.0000 C   0  0  2  0  0  0
    8.0404  -11.3475    0.0000 C   0  0
    7.3611  -12.5089    0.0000 C   0  0
    4.7776  -11.8958    0.0000 O   0  0
    8.7238  -10.1745    0.0000 C   0  0
    8.7273   -9.3958    0.0000 C   0  0
    4.3439  -10.1227    0.0000 N   0  0
    5.3370   -9.7268    0.0000 C   0  0
    8.7238  -11.7365    0.0000 O   0  0
    3.4569  -10.5510    0.0000 C   0  0
    3.4569  -11.3372    0.0000 C   0  0  2  0  0  0
    2.7776  -10.1572    0.0000 O   0  0
    2.7741  -11.7193    0.0000 C   0  0
    4.1293  -11.7193    0.0000 C   0  0
    2.7741  -12.5020    0.0000 C   0  0
    4.1293  -12.5020    0.0000 N   0  0
    2.0983  -12.8924    0.0000 C   0  0
    3.4569  -12.8992    0.0000 C   0  0  2  0  0  0
    4.8128  -12.8992    0.0000 C   0  0
    2.0983  -13.6745    0.0000 C   0  0
    1.4224  -12.4986    0.0000 C   0  0
    3.4500  -13.6814    0.0000 C   0  0
    2.7707  -14.0682    0.0000 C   0  0
    1.4190  -14.0682    0.0000 C   0  0
    0.7466  -12.8924    0.0000 C   0  0
    2.7707  -14.8475    0.0000 C   0  0
    1.4190  -14.8475    0.0000 N   0  0
    0.7466  -13.6745    0.0000 C   0  0
    4.6292   -9.3167    0.0000 C   0  0
    6.0333   -9.3125    0.0000 C   0  0
  5  6  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  6
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  6
 10 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  1  6
 16 23  1  1
 17 24  2  0
 22 25  1  0
 26 25  1  1
 25 27  2  0
 26 28  1  0
 26 29  1  0
 28 30  2  0
 29 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  6
 35 38  1  0
 35 39  2  0
 36 40  1  0
 38 41  2  0
 39 42  1  0
 39 43  1  0
 13 16  1  0
 14 17  1  0
 20 21  1  0
 31 33  1  0
 37 38  1  0
 40 43  2  0
 41 42  1  0
 18  5  1  0
  1  3  2  0
 23 44  1  0
  2  4  2  0
 23 45  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
C09164

> <Synonyms>
Ergocristine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergocristine

> <Canonical_Smiles>
CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3Cc4c[nH]c5cccc(C3=C2)c45)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O

> <MMDid>
6167

> <Molecular_Formula>
C35H39N5O5

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.29512

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.4138    0.1931    0.0000 C   0  0
   -0.4276   -0.6276    0.0000 C   0  0
    0.3069    0.5931    0.0000 C   0  0
   -1.1241    0.6207    0.0000 C   0  0
   -1.1517   -1.0379    0.0000 C   0  0
    0.2793   -1.0552    0.0000 O   0  0
    1.0138    0.1690    0.0000 C   0  0
   -1.8483    0.2138    0.0000 C   0  0
   -1.8621   -0.6138    0.0000 C   0  0
    1.0000   -0.6517    0.0000 C   0  0
    1.7345    0.5724    0.0000 C   0  0
   -2.6276    0.4828    0.0000 C   0  0
   -2.6517   -0.8586    0.0000 O   0  0
    1.7138   -1.0828    0.0000 O   0  0
    2.4448    0.1483    0.0000 C   0  0
    2.2034    1.2828    0.0000 C   0  0
    1.3655    1.2828    0.0000 C   0  0
   -3.1241   -0.1793    0.0000 C   0  0
    3.1655    0.5483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 15 19  2  0
  7 10  1  0
  8  9  1  0
 13 18  1  0
M  END
> <Source_Id>
C09165

> <Synonyms>
Chalepensin
 3-(alpha,alpha-Dimethylallyl)psoralen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chalepensin

> <Canonical_Smiles>
CC(C)(C=C)C1=Cc2cc3ccoc3cc2OC1=O

> <MMDid>
6168

> <Molecular_Formula>
C16H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.094295

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    8.6189   -9.0492    0.0000 C   0  0  1  0  0  0
    8.6154   -8.2532    0.0000 C   0  0
    8.0125   -7.7201    0.0000 C   0  0
    9.3038   -7.8449    0.0000 C   0  0
    8.3388   -6.9903    0.0000 C   0  0
    9.1306   -7.0738    0.0000 O   0  0
    8.9075  -10.3739    0.0000 C   0  0  1  0  0  0
    9.6288   -9.9505    0.0000 C   0  0
    9.4532   -9.1314    0.0000 O   0  0
    8.2813   -9.8156    0.0000 C   0  0
    8.2112  -10.7709    0.0000 C   0  0  2  0  0  0
    9.6025  -10.7744    0.0000 C   0  0
    8.2147  -11.5738    0.0000 C   0  0  1  0  0  0
    7.5152  -10.3695    0.0000 C   0  0
    9.5990  -11.5807    0.0000 C   0  0
   10.2942  -10.3799    0.0000 C   0  0
    8.9065  -11.9752    0.0000 C   0  0  1  0  0  0
    7.5152  -11.9752    0.0000 C   0  0
    6.8193  -10.7709    0.0000 C   0  0
    6.8193  -11.5738    0.0000 C   0  0
    7.7291  -12.7875    0.0000 C   0  0
    8.6833  -12.7875    0.0000 O   0  0
   10.3541   -9.5250    0.0000 O   0  0
    7.2304  -13.4332    0.0000 O   0  0
    8.9167  -11.1583    0.0000 C   0  0
   10.0250  -11.1583    0.0000 O   0  0
  2  4  2  0
  7  8  1  6
  8  9  1  0
  9  1  1  0
  1 10  1  0
  7 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  6
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 18 20  2  0
 17 15  1  1
 19 20  1  0
  7 10  1  1
 18 21  1  0
  3  5  2  0
 17 22  1  0
 21 22  1  0
  4  6  1  0
  8 23  2  0
 21 24  2  0
  5  6  1  0
  1  2  1  1
 13 25  1  6
  2  3  1  0
 25 26  1  0
M  END
> <Source_Id>
C09166

> <Synonyms>
Plaunol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plaunol B

> <Canonical_Smiles>
OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c5cocc5)[C@H]1CCC=C2C(=O)O3

> <MMDid>
6169

> <Molecular_Formula>
C20H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.12599

$$$$

  SciTegic01210910582D

 40 46  0  0  1  0            999 V2000
    7.0205  -10.5197    0.0000 C   0  0  2  0  0  0
    7.0170  -11.2990    0.0000 N   0  0
    7.6963  -10.1301    0.0000 C   0  0  1  0  0  0
    6.3377  -10.1301    0.0000 O   0  0
    7.0136   -9.7404    0.0000 O   0  0
    7.6894  -11.6921    0.0000 C   0  0  2  0  0  0
    5.6653  -11.3025    0.0000 C   0  0
    8.3688  -10.5232    0.0000 N   0  0
    7.6963   -9.3508    0.0000 C   0  0
    5.6653  -10.5197    0.0000 C   0  0  2  0  0  0
    8.3653  -11.3059    0.0000 C   0  0
    7.6860  -12.4714    0.0000 C   0  0
    5.1067  -11.8542    0.0000 O   0  0
    9.0446  -10.1370    0.0000 C   0  0
    9.0481   -9.3542    0.0000 C   0  0
    4.6688  -10.0852    0.0000 N   0  0
    5.6619   -9.6852    0.0000 C   0  0
    9.0446  -11.6990    0.0000 O   0  0
    3.7860  -10.5094    0.0000 C   0  0
    3.7860  -11.2956    0.0000 C   0  0  2  0  0  0
    3.1067  -10.1197    0.0000 O   0  0
    3.1032  -11.6818    0.0000 C   0  0
    4.4584  -11.6818    0.0000 C   0  0
    3.1032  -12.4645    0.0000 C   0  0
    4.4584  -12.4645    0.0000 N   0  0
    2.4274  -12.8508    0.0000 C   0  0
    3.7860  -12.8576    0.0000 C   0  0  2  0  0  0
    5.1377  -12.8576    0.0000 C   0  0
    2.4274  -13.6370    0.0000 C   0  0
    1.7515  -12.4611    0.0000 C   0  0
    3.7791  -13.6439    0.0000 C   0  0
    3.0998  -14.0266    0.0000 C   0  0
    1.7481  -14.0266    0.0000 C   0  0
    1.0757  -12.8508    0.0000 C   0  0
    3.0998  -14.8059    0.0000 C   0  0
    1.7481  -14.8059    0.0000 N   0  0
    1.0757  -13.6370    0.0000 C   0  0
    7.0125  -12.8584    0.0000 C   0  0
    6.3416  -12.4709    0.0000 C   0  0
    7.0125  -13.6250    0.0000 C   0  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  6
 10 17  1  1
 11 18  2  0
 16 19  1  0
 20 19  1  1
 19 21  2  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  2  0
 27 31  1  6
 29 32  1  0
 29 33  2  0
 30 34  1  0
 32 35  2  0
 33 36  1  0
 33 37  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 25 27  1  0
 31 32  1  0
 34 37  2  0
 35 36  1  0
 12 38  1  0
  1  2  1  0
 38 39  1  0
  1  3  1  0
 38 40  1  0
  1  4  1  0
  1  5  1  6
M  END
> <Source_Id>
C09167

> <Synonyms>
Ergosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ergosine

> <Canonical_Smiles>
CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@@H]7CCCN7C1=O

> <MMDid>
6170

> <Molecular_Formula>
C30H37N5O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.27947

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    4.8656  -13.3990    0.0000 C   0  0  2  0  0  0
    4.8622  -12.5865    0.0000 C   0  0  1  0  0  0
    4.1608  -13.8073    0.0000 C   0  0
    5.5712  -13.8073    0.0000 C   0  0  1  0  0  0
    5.5574  -12.9879    0.0000 C   0  0
    5.5712  -12.1858    0.0000 C   0  0  2  0  0  0
    4.1608  -12.1823    0.0000 C   0  0
    3.4552  -13.3990    0.0000 C   0  0
    6.2658  -13.4059    0.0000 C   0  0
    4.9457  -12.0996    0.0000 O   0  0
    6.2693  -12.5934    0.0000 C   0  0
    5.9720  -11.4733    0.0000 C   0  0
    5.3533  -11.3940    0.0000 C   0  0  2  0  0  0
    3.4552  -12.5865    0.0000 C   0  0  1  0  0  0
    6.9783  -12.1927    0.0000 C   0  0
    6.6707  -11.0656    0.0000 C   0  0  1  0  0  0
    5.3499  -10.5780    0.0000 O   0  0
    2.7572  -12.1823    0.0000 O   0  0
    6.6741  -10.2566    0.0000 C   0  0
    7.3721  -11.4698    0.0000 O   0  0
    6.0693   -9.7172    0.0000 C   0  0
    7.3721   -9.8448    0.0000 C   0  0
    6.3941   -8.9737    0.0000 C   0  0
    7.1997   -9.0538    0.0000 O   0  0
    4.3708  -14.6125    0.0000 C   0  0
    5.3500  -14.6125    0.0000 O   0  0
    3.8635  -15.2746    0.0000 O   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  1
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 24  1  0
  8 14  1  0
  9 11  1  0
 13 10  1  6
 23 24  1  0
  3 25  1  0
  1  2  1  0
  4 26  1  0
 25 26  1  0
  1  3  1  0
 25 27  2  0
M  END
> <Source_Id>
C09168

> <Synonyms>
Plaunol D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plaunol D

> <Canonical_Smiles>
O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)c5cocc5

> <MMDid>
6171

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    9.0957   -6.3569    0.0000 C   0  0  2  0  0  0
    8.5129   -6.9431    0.0000 C   0  0  2  0  0  0
    9.0957   -5.5259    0.0000 C   0  0  2  0  0  0
    9.8371   -6.7362    0.0000 C   0  0
    9.0922   -7.1810    0.0000 C   0  0
    7.6819   -6.9431    0.0000 C   0  0  2  0  0  0
    8.8853   -7.6845    0.0000 C   0  0
    8.5129   -4.9397    0.0000 C   0  0  1  0  0  0
    9.8612   -5.2086    0.0000 C   0  0
    9.7060   -7.5569    0.0000 C   0  0
    8.3055   -7.2012    0.0000 C   0  0
    7.0957   -6.3534    0.0000 C   0  0  1  0  0  0
    7.6784   -7.7707    0.0000 C   0  0
    7.1980   -7.6253    0.0000 C   0  0
    8.5095   -8.4224    0.0000 O   0  0
    7.6819   -4.9397    0.0000 C   0  0  1  0  0  0
    8.8267   -4.1741    0.0000 O   0  0
    7.0957   -5.5259    0.0000 C   0  0
    6.3267   -6.6741    0.0000 O   0  0
    7.4578   -8.5707    0.0000 C   0  0
    7.8957   -4.1362    0.0000 C   0  0
    7.3647   -4.1741    0.0000 C   0  0
    5.6095   -6.2569    0.0000 C   0  0
    7.6784   -3.3328    0.0000 C   0  0
    4.8922   -6.6741    0.0000 C   0  0
    5.6060   -5.4293    0.0000 O   0  0
    4.1750   -6.2569    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  6 14  1  6
  7 15  2  0
  8 16  1  0
  8 17  1  1
 12 18  1  0
 12 19  1  6
 13 20  1  0
 16 21  1  1
 16 22  1  6
 19 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  2  0
 25 27  1  0
  7 10  1  0
 11 13  1  0
 16 18  1  0
M  END
> <Source_Id>
C09169

> <Synonyms>
Pleuromutilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pleuromutilin

> <Canonical_Smiles>
CC1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CO

> <MMDid>
6172

> <Molecular_Formula>
C22H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.240625

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    3.6750  -11.7125    0.0000 C   0  0
    3.6750  -12.5375    0.0000 C   0  0
    4.3912  -12.9500    0.0000 C   0  0
    4.3912  -11.3000    0.0000 C   0  0
    5.1032  -11.7125    0.0000 C   0  0
    5.1041  -12.5381    0.0000 C   0  0
    5.8896  -12.7924    0.0000 N   0  0
    5.8881  -11.4565    0.0000 C   0  0  1  0  0  0
    6.3778  -12.1258    0.0000 C   0  0  2  0  0  0
    7.1658  -11.8668    0.0000 N   0  0
    7.1629  -11.0375    0.0000 C   0  0
    6.3733  -10.7839    0.0000 C   0  0
    2.9625  -11.3000    0.0000 O   0  0
    2.2500  -11.7083    0.0000 C   0  0
    7.8750  -12.2792    0.0000 C   0  0
    1.5375  -11.2958    0.0000 N   0  0
    0.8250  -11.7042    0.0000 C   0  0
    2.2458  -12.5333    0.0000 O   0  0
    6.1000  -13.5875    0.0000 C   0  0
    8.5875  -11.8708    0.0000 N   0  0
    9.3000  -12.2833    0.0000 C   0  0
    7.8708  -13.1042    0.0000 O   0  0
    5.4708  -10.7375    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  2  3  2  0
  1 13  1  0
  5  6  2  0
 13 14  1  0
  6  7  1  0
 10 15  1  0
  9  7  1  6
 14 16  1  0
  8  5  1  0
 16 17  1  0
  3  6  1  0
 14 18  2  0
  5  4  1  0
  7 19  1  0
  4  1  2  0
 15 20  1  0
 20 21  1  0
  1  2  1  0
 15 22  2  0
  8  9  1  0
  8 23  1  1
  9 10  1  0
M  END
> <Source_Id>
C09170

> <Synonyms>
Eseramine
 (3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5- [[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eseramine

> <Canonical_Smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3N(CC[C@@]3(C)c2c1)C(=O)NC

> <MMDid>
6173

> <Molecular_Formula>
C16H22N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.169191

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   16.2249  -14.0100    0.0000 C   0  0  1  0  0  0
   16.2214  -14.8376    0.0000 C   0  0  2  0  0  0
   16.9456  -13.5962    0.0000 C   0  0
   15.5076  -13.5928    0.0000 C   0  0
   16.2180  -13.1790    0.0000 C   0  0
   15.5076  -15.2514    0.0000 C   0  0  2  0  0  0
   16.9387  -15.2549    0.0000 C   0  0
   17.6594  -14.0169    0.0000 C   0  0
   16.9525  -12.7686    0.0000 C   0  0
   14.7870  -14.0100    0.0000 C   0  0
   14.7870  -14.8376    0.0000 C   0  0
   15.0870  -15.9686    0.0000 C   0  0
   15.7180  -16.0514    0.0000 C   0  0
   17.6594  -14.8445    0.0000 C   0  0
   18.3801  -13.6066    0.0000 C   0  0
   17.6732  -12.3652    0.0000 C   0  0
   14.2594  -15.9686    0.0000 O   0  0
   15.4973  -16.6859    0.0000 O   0  0
   18.3870  -12.7824    0.0000 C   0  0
   17.6801  -11.5342    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  1  1
  6 13  1  6
  7 14  1  0
  8 15  1  0
  9 16  2  0
 12 17  2  0
 12 18  1  0
 15 19  2  0
 16 20  1  0
  8 14  1  0
 10 11  1  0
 16 19  1  0
M  END
> <Source_Id>
C09171

> <Synonyms>
Podocarpic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Podocarpic acid

> <Canonical_Smiles>
C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc23)C(=O)O

> <MMDid>
6174

> <Molecular_Formula>
C17H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.156895

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
    5.8167  -12.0212    0.0000 C   0  0  2  0  0  0
    5.8167  -12.8365    0.0000 C   0  0  2  0  0  0
    5.1117  -11.6068    0.0000 C   0  0
    6.5216  -12.4254    0.0000 O   0  0
    6.5284  -11.6206    0.0000 C   0  0  2  0  0  0
    5.1117  -13.2372    0.0000 C   0  0  2  0  0  0
    4.4076  -12.0143    0.0000 C   0  0  2  0  0  0
    5.1186  -10.7949    0.0000 C   0  0
    6.5353  -10.8053    0.0000 O   0  0
    4.4111  -12.8296    0.0000 C   0  0  2  0  0  0
    3.6992  -11.6068    0.0000 C   0  0  2  0  0  0
    4.3966  -11.1957    0.0000 C   0  0
    5.8305  -10.3908    0.0000 C   0  0
    3.6992  -13.2372    0.0000 C   0  0  1  0  0  0
    2.9944  -12.0143    0.0000 C   0  0  1  0  0  0
    2.9909  -11.1957    0.0000 O   0  0
    5.8374   -9.5721    0.0000 O   0  0
    2.9944  -12.8296    0.0000 C   0  0  2  0  0  0
    2.9875  -13.6372    0.0000 C   0  0
    2.1723  -12.8296    0.0000 O   0  0
    4.8917  -14.0333    0.0000 O   0  0
    3.9083  -14.0333    0.0000 C   0  0
    3.4007  -14.6953    0.0000 O   0  0
    7.2417  -12.0333    0.0000 C   0  0  1  0  0  0
    7.9625  -11.6167    0.0000 C   0  0
    8.6833  -12.0292    0.0000 O   0  0
    7.2375  -12.8667    0.0000 O   0  0
    7.9625  -12.4500    0.0000 C   0  0
 10  6  1  1
  7 11  1  0
  7 12  1  1
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  6
 13 17  2  0
 14 18  1  0
 14 19  1  6
 18 20  1  1
  2  4  1  6
  7 10  1  0
  9 13  1  0
 15 16  1  6
 15 18  1  0
  6 21  1  1
  1  2  1  0
 14 22  1  0
 22 21  1  0
  1  3  1  0
 22 23  2  0
  1  4  1  6
  1  5  1  0
  5 24  1  0
  2  6  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  3  8  2  0
 24 27  1  1
  5  9  1  6
 24 28  1  6
M  END
> <Source_Id>
C09172

> <Synonyms>
Podolactone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Podolactone B

> <Canonical_Smiles>
C[C@@](O)(CO)[C@H]1OC(=O)C=C2[C@@]3(C)[C@H]4O[C@H]4[C@H](O)[C@@]5(C)[C@@H]3[C@H](OC5=O)[C@H]6O[C@@]126

> <MMDid>
6175

> <Molecular_Formula>
C19H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.126385

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    5.4172  -12.0190    0.0000 C   0  0  2  0  0  0
    5.4172  -12.8384    0.0000 C   0  0  2  0  0  0
    4.7082  -11.6079    0.0000 C   0  0
    6.1186  -12.4307    0.0000 O   0  0
    6.1255  -11.6182    0.0000 C   0  0  2  0  0  0
    4.7082  -13.2467    0.0000 C   0  0  2  0  0  0
    3.9922  -12.0121    0.0000 C   0  0  2  0  0  0
    4.7151  -10.7885    0.0000 C   0  0
    6.1324  -10.7988    0.0000 O   0  0
    6.8346  -12.0301    0.0000 C   0  0
    3.9957  -12.8349    0.0000 C   0  0  2  0  0  0
    3.2874  -11.6044    0.0000 C   0  0
    3.9853  -11.1927    0.0000 C   0  0
    5.4310  -10.3878    0.0000 C   0  0
    7.5395  -11.6113    0.0000 C   0  0
    6.8311  -12.8453    0.0000 C   0  0
    3.2874  -13.2467    0.0000 C   0  0  1  0  0  0
    2.5714  -12.0121    0.0000 C   0  0
    5.4379   -9.5615    0.0000 O   0  0
    2.5714  -12.8349    0.0000 C   0  0
    2.6997  -13.8240    0.0000 C   0  0
    3.5000  -14.0542    0.0000 C   0  0
    4.4833  -14.0542    0.0000 O   0  0
    2.9877  -14.7157    0.0000 O   0  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  1  6
 11  6  1  1
  7 12  1  0
  7 13  1  1
  8 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  2  0
 17 20  1  0
 17 21  1  6
  2  4  1  6
  7 11  1  0
  9 14  1  0
 18 20  2  0
 17 22  1  0
  1  2  1  0
  6 23  1  1
 22 23  1  0
  1  3  1  0
 22 24  2  0
M  END
> <Source_Id>
C09173

> <Synonyms>
Podolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Podolide

> <Canonical_Smiles>
CC(C)[C@H]1OC(=O)C=C2[C@@]3(C)CC=C[C@@]4(C)[C@@H]3[C@H](OC4=O)[C@H]5O[C@@]125

> <MMDid>
6176

> <Molecular_Formula>
C19H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.146725

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    4.4224  -12.0147    0.0000 C   0  0  2  0  0  0
    4.4259  -12.8299    0.0000 C   0  0  2  0  0  0
    3.7176  -11.6036    0.0000 C   0  0  2  0  0  0
    5.1301  -11.6070    0.0000 C   0  0
    4.4190  -11.1960    0.0000 C   0  0
    3.7176  -13.2375    0.0000 C   0  0  1  0  0  0
    5.1301  -13.2375    0.0000 C   0  0  1  0  0  0
    3.0057  -12.0147    0.0000 C   0  0  1  0  0  0
    3.0023  -11.1960    0.0000 O   0  0
    5.8349  -12.0216    0.0000 C   0  0
    5.1370  -10.7953    0.0000 C   0  0
    3.0057  -12.8299    0.0000 C   0  0  2  0  0  0
    3.1298  -13.8141    0.0000 C   0  0
    5.8349  -12.8367    0.0000 C   0  0
    6.5432  -11.6208    0.0000 C   0  0  2  0  0  0
    5.8487  -10.3911    0.0000 C   0  0
    2.1905  -12.8264    0.0000 O   0  0
    6.5501  -10.8056    0.0000 O   0  0
    7.2440  -12.0250    0.0000 C   0  0
    5.8453   -9.5690    0.0000 O   0  0
    7.9523  -11.6139    0.0000 C   0  0
    7.2405  -12.8436    0.0000 C   0  0
    3.9292  -14.0417    0.0000 C   0  0
    4.9125  -14.0417    0.0000 O   0  0
    3.4221  -14.6999    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  1
 10 15  1  0
 11 16  1  0
 12 17  1  1
 15 18  1  0
 15 19  1  6
 16 20  2  0
 19 21  1  0
 19 22  1  0
  8  9  1  6
  8 12  1  0
 10 14  2  0
 16 18  1  0
  6 23  1  0
  1  2  1  0
  7 24  1  0
 23 24  1  0
  1  3  1  0
 23 25  2  0
M  END
> <Source_Id>
C09174

> <Synonyms>
Ponalactone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ponalactone A

> <Canonical_Smiles>
CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@@H]5O[C@@H]5[C@@]2(C)[C@@H]34

> <MMDid>
6177

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   -0.5276   -1.2931    0.0000 C   0  0  2  0  0  0
   -0.5448   -0.4655    0.0000 C   0  0  1  0  0  0
    0.2621   -1.5276    0.0000 C   0  0
   -1.1655   -1.8241    0.0000 C   0  0
   -0.5345   -2.1207    0.0000 C   0  0
    0.2345   -0.1931    0.0000 C   0  0  2  0  0  0
   -1.2138    0.0379    0.0000 C   0  0
    0.7345   -0.8448    0.0000 C   0  0  2  0  0  0
   -1.9793   -1.6586    0.0000 C   0  0
    0.0483   -2.7069    0.0000 O   0  0
    0.2276    0.6379    0.0000 C   0  0
    0.9483    0.2310    0.0000 C   0  0
   -2.0138   -0.1655    0.0000 C   0  0
    1.5621   -0.8276    0.0000 C   0  0
   -2.3586   -0.9241    0.0000 C   0  0
   -2.4793   -2.3207    0.0000 C   0  0
    0.9345    1.0690    0.0000 C   0  0
    1.6655   -0.1862    0.0000 O   0  0
    0.9241    1.8931    0.0000 C   0  0
    1.6310    2.3138    0.0000 C   0  0
    0.2000    2.2931    0.0000 C   0  0
    1.6241    3.1379    0.0000 C   0  0
   -0.5172    1.8897    0.0000 O   0  0
    2.3414    3.5586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  1
  6 12  1  6
  7 13  1  0
  8 14  1  6
  9 15  2  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
  6  8  1  0
 13 15  1  0
M  END
> <Source_Id>
C09175

> <Synonyms>
Portulal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Portulal

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@@]1(CO)CC\C(=C\CO)\CO)C)C=O

> <MMDid>
6178

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    5.5778  -11.7037    0.0000 C   0  0
    5.5394  -12.5320    0.0000 C   0  0
    4.1430  -11.6394    0.0000 C   0  0
    4.1071  -12.4678    0.0000 C   0  0
    4.8087  -12.9153    0.0000 C   0  0
    4.8807  -11.2585    0.0000 C   0  0
    3.4450  -11.1963    0.0000 O   0  0
    2.7112  -11.5731    0.0000 C   0  0
    6.3131  -12.8304    0.0000 N   0  0
    6.8305  -12.1836    0.0000 C   0  0  1  0  0  0
    6.3808  -11.4877    0.0000 C   0  0  2  0  0  0
    7.6557  -12.1309    0.0000 O   0  0
    8.0246  -11.3893    0.0000 N   0  0
    7.5643  -10.7005    0.0000 C   0  0
    6.7391  -10.7533    0.0000 C   0  0
    5.9012  -10.8093    0.0000 C   0  0
    6.5232  -13.6286    0.0000 C   0  0
    2.0125  -11.1292    0.0000 N   0  0
    1.2792  -11.5042    0.0000 C   0  0
    2.7042  -12.4000    0.0000 O   0  0
    8.8500  -11.3875    0.0000 C   0  0
  2  9  1  0
  9 10  1  0
  1  6  1  0
  6  3  2  0
  3  7  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  1  2  2  0
 11 16  1  6
  7  8  1  0
  9 17  1  0
  3  4  1  0
  4  5  2  0
  8 18  1  0
  5  2  1  0
 18 19  1  0
 10 11  1  0
  8 20  2  0
 11  1  1  0
 13 21  1  0
M  END
> <Source_Id>
C09176

> <Synonyms>
Eseridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eseridine

> <Canonical_Smiles>
CNC(=O)Oc1ccc2N(C)[C@@H]3ON(C)CC[C@]3(C)c2c1

> <MMDid>
6179

> <Molecular_Formula>
C15H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.158292

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    5.3853  -11.8251    0.0000 C   0  0  1  0  0  0
    4.6694  -12.2328    0.0000 C   0  0  2  0  0  0
    6.0419  -11.3341    0.0000 O   0  0
    4.7142  -11.3478    0.0000 C   0  0
    6.0902  -12.2362    0.0000 C   0  0  1  0  0  0
    4.6728  -13.0522    0.0000 C   0  0  1  0  0  0
    3.9569  -11.8217    0.0000 C   0  0
    5.3784  -12.6445    0.0000 C   0  0
    5.7792  -10.5560    0.0000 C   0  0  2  0  0  0
    4.9598  -10.5629    0.0000 C   0  0
    6.0868  -13.0591    0.0000 C   0  0
    6.7993  -11.8217    0.0000 C   0  0
    5.3853  -13.4639    0.0000 C   0  0  1  0  0  0
    3.9569  -13.4639    0.0000 C   0  0  1  0  0  0
    3.2486  -12.2328    0.0000 C   0  0
    5.5267   -9.7746    0.0000 C   0  0
    6.5986  -10.5560    0.0000 C   0  0
    3.2486  -13.0522    0.0000 C   0  0
    3.3727  -14.0447    0.0000 C   0  0
    6.1868   -9.3014    0.0000 C   0  0
    6.8510   -9.7746    0.0000 O   0  0
    4.1708  -14.2708    0.0000 C   0  0
    5.1625  -14.2708    0.0000 O   0  0
    3.6591  -14.9328    0.0000 O   0  0
  1  4  1  1
  1  5  1  0
  6  2  1  1
  2  7  1  0
  2  8  1  1
  9  3  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
  9 17  1  0
 14 18  1  0
 14 19  1  6
 16 20  2  0
 17 21  1  0
  9 10  1  1
 13 11  1  1
 15 18  1  0
 20 21  1  0
 14 22  1  0
  1  2  1  0
 13 23  1  0
 22 23  1  0
  1  3  1  6
 22 24  2  0
M  END
> <Source_Id>
C09177

> <Synonyms>
Premarrubiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premarrubiin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]14CC[C@@]5(COC=C5)O4

> <MMDid>
6180

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   15.6217  -15.4242    0.0000 C   0  0  1  0  0  0
   16.3182  -15.0587    0.0000 C   0  0  2  0  0  0
   15.3837  -16.2139    0.0000 C   0  0  2  0  0  0
   14.9458  -14.9484    0.0000 C   0  0
   17.0665  -15.4277    0.0000 C   0  0  2  0  0  0
   16.2630  -14.2277    0.0000 C   0  0  1  0  0  0
   16.3113  -15.8829    0.0000 O   0  0
   15.8906  -16.8725    0.0000 C   0  0
   14.5596  -16.2277    0.0000 C   0  0
   15.1685  -16.9582    0.0000 O   0  0
   14.2872  -15.4484    0.0000 C   0  0
   17.7596  -14.9622    0.0000 C   0  0  2  0  0  0
   17.2458  -16.2346    0.0000 C   0  0
   16.9561  -13.7656    0.0000 C   0  0
   15.5217  -13.8622    0.0000 C   0  0
   16.7182  -16.8760    0.0000 C   0  0
   14.0803  -16.9105    0.0000 O   0  0
   13.4975  -15.2070    0.0000 C   0  0
   17.7044  -14.1311    0.0000 C   0  0  1  0  0  0
   18.5596  -15.1760    0.0000 O   0  0
   17.0734  -17.6242    0.0000 C   0  0
   17.9010  -17.6208    0.0000 O   0  0
   18.3893  -13.6712    0.0000 C   0  0
   19.1301  -14.0344    0.0000 C   0  0
   18.3833  -12.8458    0.0000 C   0  0
   17.7000  -13.3042    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  2  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  6
  8 16  1  0
  9 17  2  0
 11 18  1  0
 12 19  1  0
 12 20  1  6
 16 21  1  0
 21 22  1  0
  9 11  1  0
 13 16  2  0
 14 19  1  0
 19 23  1  1
  1  2  1  0
 23 24  2  0
  1  3  1  0
 23 25  1  0
  1  4  1  1
 19 26  1  6
M  END
> <Source_Id>
C09178

> <Synonyms>
Resiniferonol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Resiniferonol

> <Canonical_Smiles>
C[C@@H]1C[C@](O)([C@H](O)[C@@H]2C=C(CO)C[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]12O)C(=C)C

> <MMDid>
6181

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910582D

 46 52  0  0  1  0            999 V2000
   17.7887  -17.7522    0.0000 C   0  0
   18.4459  -17.3509    0.0000 C   0  0
   17.8079  -18.5250    0.0000 C   0  0
   19.1183  -17.7182    0.0000 C   0  0
   18.4267  -16.5824    0.0000 O   0  0
   18.4825  -18.8893    0.0000 C   0  0
   19.1404  -18.4891    0.0000 C   0  0
   19.0792  -16.1733    0.0000 C   0  0
   19.8187  -18.8593    0.0000 O   0  0
   14.1095  -15.6858    0.0000 C   0  0  2  0  0  0
   14.8087  -16.0306    0.0000 C   0  0  2  0  0  0
   13.4936  -16.0341    0.0000 C   0  0  1  0  0  0
   14.7360  -15.2177    0.0000 O   0  0
   14.0578  -14.9113    0.0000 C   0  0  1  0  0  0
   15.4522  -15.5969    0.0000 C   0  0  2  0  0  0
   14.9735  -16.7809    0.0000 C   0  0
   13.2350  -16.7568    0.0000 C   0  0  2  0  0  0
   12.8737  -15.5727    0.0000 C   0  0
   15.3901  -13.2832    0.0000 C   0  0
   14.7053  -14.4845    0.0000 C   0  0
   13.3902  -14.5259    0.0000 C   0  0
   15.3970  -14.8217    0.0000 C   0  0  2  0  0  0
   16.0718  -15.8246    0.0000 O   0  0
   14.4846  -17.3725    0.0000 C   0  0
   13.7136  -17.3656    0.0000 C   0  0
   12.4675  -16.7395    0.0000 C   0  0
   13.2316  -17.5277    0.0000 O   0  0
   12.2510  -16.0065    0.0000 C   0  0
   15.3935  -14.0542    0.0000 O   0  0
   15.3866  -12.5122    0.0000 C   0  0
   16.0652  -14.4328    0.0000 C   0  0
   12.0027  -17.3518    0.0000 O   0  0
   11.5213  -15.7547    0.0000 C   0  0
   14.7156  -12.1302    0.0000 C   0  0
   16.0617  -13.6652    0.0000 C   0  0
   16.7259  -14.8217    0.0000 C   0  0
   14.7156  -11.3672    0.0000 C   0  0
   14.0474  -12.5156    0.0000 C   0  0
   14.0405  -10.9861    0.0000 C   0  0
   13.3833  -12.1371    0.0000 C   0  0
   13.3764  -11.3672    0.0000 C   0  0
   15.1500  -17.7542    0.0000 C   0  0
   15.8125  -17.3708    0.0000 O   0  0
   16.4750  -17.7500    0.0000 C   0  0
   17.1333  -17.3708    0.0000 C   0  0
   16.4750  -18.5149    0.0000 O   0  0
  6  7  2  0
  1  2  1  0
  1  3  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  6
 10 14  1  0
 11 15  1  0
 11 16  1  6
 12 17  1  0
 12 18  1  1
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 15 23  1  6
 16 24  2  0
 17 25  1  0
 17 26  1  0
 17 27  1  1
 18 28  2  0
 19 29  1  0
 19 30  1  0
 22 31  1  1
 26 32  2  0
 28 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  2  0
 34 37  2  0
 34 38  1  0
 37 39  1  0
 38 40  2  0
 39 41  2  0
 19 23  1  0
 20 22  1  0
 22 29  1  6
 24 25  1  0
 26 28  1  0
 40 41  1  0
  2  4  2  0
  2  5  1  0
 24 42  1  0
  3  6  1  0
 42 43  1  0
  4  7  1  0
 43 44  1  0
  5  8  1  0
 44 45  1  0
  7  9  1  0
 44 46  2  0
 45  1  1  0
M  END
> <Source_Id>
C09179

> <Synonyms>
Resiniferatoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Resiniferatoxin

> <Canonical_Smiles>
COc1cc(O)ccc1CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(=C)C

> <MMDid>
6182

> <Molecular_Formula>
C37H40O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.267235

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   16.3273  -14.1795    0.0000 C   0  0  1  0  0  0
   17.1011  -14.4237    0.0000 C   0  0  1  0  0  0
   16.1522  -13.3928    0.0000 C   0  0  2  0  0  0
   15.8156  -14.8092    0.0000 C   0  0
   17.6947  -13.8776    0.0000 C   0  0  1  0  0  0
   17.3523  -15.4085    0.0000 O   0  0
   15.4275  -13.0357    0.0000 C   0  0  1  0  0  0
   16.7466  -12.8468    0.0000 C   0  0
   15.0082  -14.8057    0.0000 C   0  0  2  0  0  0
   17.5203  -13.0908    0.0000 C   0  0
   14.7538  -13.3928    0.0000 C   0  0  1  0  0  0
   14.5097  -14.1665    0.0000 C   0  0  1  0  0  0
   15.0013  -15.6098    0.0000 O   0  0
   14.0945  -12.9261    0.0000 C   0  0
   13.7022  -14.1726    0.0000 C   0  0
   14.5028  -14.9705    0.0000 O   0  0
   13.4407  -13.4066    0.0000 C   0  0  1  0  0  0
   13.6918  -14.9843    0.0000 C   0  0
   12.9982  -14.5712    0.0000 C   0  0
   12.6712  -13.1701    0.0000 O   0  0
   16.5375  -14.9625    0.0000 C   0  0
   17.9042  -14.6541    0.0000 C   0  0  2  0  0  0
   18.6833  -14.8625    0.0000 C   0  0
   18.1125  -15.4334    0.0000 O   0  0
   16.9458  -16.1083    0.0000 C   0  0
   17.3541  -16.8042    0.0000 C   0  0
   16.1375  -16.1091    0.0000 O   0  0
   14.6000  -16.3042    0.0000 C   0  0
   15.0042  -17.0041    0.0000 C   0  0
   13.7916  -16.3051    0.0000 O   0  0
   15.6333  -12.2500    0.0000 C   0  0
   15.2083  -12.2500    0.0000 O   0  0
 12 15  1  0
 12 16  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  0
 17 20  1  1
  8 10  1  0
 11 12  1  0
 15 17  1  0
  1 21  1  1
  1  2  1  0
  5 22  1  1
 21 22  1  0
  1  3  1  0
 22 23  1  1
  1  4  1  0
 22 24  1  6
  2  5  1  0
  6 25  1  0
  2  6  1  1
 25 26  1  0
  3  7  1  0
 25 27  2  0
  3  8  1  6
 13 28  1  0
  4  9  1  0
 28 29  1  0
  5 10  1  0
 28 30  2  0
  7 11  1  0
  9 12  1  0
  7 31  1  1
  9 13  1  1
  7 32  1  6
 11 14  1  1
M  END
> <Source_Id>
C09180

> <Synonyms>
Rhodojaponin IV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodojaponin IV

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]14O)[C@H]3OC(=O)C

> <MMDid>
6183

> <Molecular_Formula>
C24H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.25667

$$$$

  SciTegic01210910582D

 46 52  0  0  1  0            999 V2000
    3.9391   -9.9934    0.0000 C   0  0
    4.6438   -9.5853    0.0000 C   0  0
    3.9427  -10.8091    0.0000 C   0  0
    3.2277   -9.5841    0.0000 C   0  0
    5.3492   -9.9912    0.0000 C   0  0
    4.6432   -8.7714    0.0000 C   0  0
    3.2375  -11.2248    0.0000 C   0  0
    4.6527  -11.2136    0.0000 O   0  0
    2.5195   -9.9982    0.0000 C   0  0
    3.2258   -8.7655    0.0000 C   0  0
    5.3545  -10.8038    0.0000 C   0  0
    6.0522   -9.5861    0.0000 C   0  0
    3.9370   -8.3532    0.0000 O   0  0
    5.3526   -8.3621    0.0000 C   0  0
    2.5244  -10.8185    0.0000 C   0  0
    3.2423  -12.0452    0.0000 C   0  0
    1.8081   -9.5889    0.0000 O   0  0
    2.5144   -8.3563    0.0000 O   0  0
    6.0676  -11.2101    0.0000 O   0  0
    6.0580   -8.7679    0.0000 C   0  0
    6.7636   -9.9954    0.0000 C   0  0
    1.8162  -11.2326    0.0000 C   0  0
    3.9584  -12.4531    0.0000 O   0  0
    2.5342  -12.4592    0.0000 C   0  0
    1.8211  -12.0529    0.0000 C   0  0
    3.9549  -13.4275    0.0000 C   0  0  1  0  0  0
    4.6731  -13.8247    0.0000 C   0  0  2  0  0  0
    3.2523  -13.8526    0.0000 O   0  0
    5.3787  -13.4013    0.0000 O   0  0
    4.6904  -14.6442    0.0000 C   0  0  2  0  0  0
    3.2666  -14.6703    0.0000 C   0  0  1  0  0  0
    6.2006  -12.9131    0.0000 C   0  0  2  0  0  0
    3.9878  -15.0694    0.0000 C   0  0  2  0  0  0
    2.5653  -15.1002    0.0000 C   0  0
    6.9166  -13.3210    0.0000 C   0  0  1  0  0  0
    6.1987  -12.0945    0.0000 O   0  0
    4.0033  -15.8918    0.0000 O   0  0
    7.6248  -12.9070    0.0000 C   0  0  2  0  0  0
    6.9215  -14.1414    0.0000 O   0  0
    6.9039  -11.6787    0.0000 C   0  0  1  0  0  0
    7.6199  -12.0866    0.0000 C   0  0  2  0  0  0
    8.3397  -13.3103    0.0000 O   0  0
    6.9020  -10.8601    0.0000 C   0  0
    8.3282  -11.6726    0.0000 O   0  0
    8.3445  -14.1306    0.0000 C   0  0
    5.4133  -15.0418    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  2  0
  7 16  1  0
  9 17  1  0
 10 18  2  0
 11 19  2  0
 12 20  2  0
 12 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  6
 27 30  1  0
 28 31  1  0
 32 29  1  1
 30 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  0
 33 37  1  1
 35 38  1  0
 35 39  1  1
 36 40  1  0
 38 41  1  0
 38 42  1  6
 40 43  1  6
 41 44  1  6
 42 45  1  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 14 20  1  0
 24 25  1  0
 31 33  1  0
 40 41  1  0
 30 46  1  1
M  END
> <Source_Id>
C09181

> <Synonyms>
Chartreusin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chartreusin

> <Canonical_Smiles>
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5C(=O)Oc6ccc(C)c7C(=O)Oc(c5c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O

> <MMDid>
6184

> <Molecular_Formula>
C32H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.17921

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.0966    0.1276    0.0000 C   0  0
   -0.8138   -0.2828    0.0000 C   0  0  2  0  0  0
    0.6172   -0.2897    0.0000 C   0  0
   -0.0897    0.9552    0.0000 C   0  0
   -0.8207   -1.1103    0.0000 C   0  0  1  0  0  0
   -1.5276    0.1310    0.0000 C   0  0
   -0.8241    0.5483    0.0000 C   0  0
    1.3379    0.1138    0.0000 C   0  0
    0.6172   -1.1172    0.0000 C   0  0
    0.6310    1.3621    0.0000 C   0  0
   -0.8034    1.3759    0.0000 O   0  0
   -0.1034   -1.5310    0.0000 C   0  0
   -1.5276   -1.5276    0.0000 C   0  0
   -2.2483   -0.2828    0.0000 C   0  0
    1.3448    0.9414    0.0000 C   0  0
    2.0552   -0.3034    0.0000 O   0  0
    0.6379    2.1931    0.0000 O   0  0
   -2.2483   -1.1103    0.0000 C   0  0
   -1.3172   -2.3276    0.0000 C   0  0
   -1.7517   -2.3276    0.0000 C   0  0
    2.0655    1.3517    0.0000 C   0  0
    2.7828    0.9310    0.0000 C   0  0
    2.0724    2.1828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  1
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  2  0
 10 17  1  0
 13 18  1  0
 13 19  1  0
 13 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
  9 12  1  0
 10 15  2  0
 14 18  1  0
M  END
> <Source_Id>
C09182

> <Synonyms>
Royleanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Royleanone

> <Canonical_Smiles>
CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O

> <MMDid>
6185

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.8000   -0.8759    0.0000 C   0  0  1  0  0  0
   -0.7966   -0.0483    0.0000 C   0  0  1  0  0  0
   -0.0897   -1.2931    0.0000 C   0  0
   -1.5138   -1.2897    0.0000 C   0  0
   -0.0828    0.3655    0.0000 C   0  0  2  0  0  0
   -1.5138    0.3690    0.0000 C   0  0
   -0.8069    0.7793    0.0000 C   0  0
    0.6310   -0.8828    0.0000 C   0  0
   -2.2345   -0.8759    0.0000 C   0  0
   -1.3069   -2.0897    0.0000 C   0  0
   -1.9379   -2.0069    0.0000 C   0  0
    0.6310   -0.0552    0.0000 C   0  0  2  0  0  0
   -0.0759    1.1931    0.0000 C   0  0
   -2.2345   -0.0483    0.0000 C   0  0
    1.3448   -0.4655    0.0000 C   0  0
    1.3517    0.3586    0.0000 O   0  0
    0.6448    1.5966    0.0000 C   0  0
    1.3586    1.1793    0.0000 C   0  0  1  0  0  0
    2.0793    1.5862    0.0000 C   0  0
    1.9448    0.5931    0.0000 C   0  0
    0.6379    0.7724    0.0000 O   0  0
    2.7897    1.1690    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
 12 15  1  1
 12 16  1  6
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  6
 19 22  2  0
  8 12  1  0
  9 14  1  0
M  END
> <Source_Id>
C09183

> <Synonyms>
Sclareol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sclareol

> <Canonical_Smiles>
C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C

> <MMDid>
6186

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    5.1178  -11.6194    0.0000 C   0  0  1  0  0  0
    4.4199  -12.0255    0.0000 C   0  0  2  0  0  0
    5.8087  -12.0255    0.0000 C   0  0  2  0  0  0
    5.1247  -10.8112    0.0000 C   0  0  1  0  0  0
    3.7145  -12.4276    0.0000 C   0  0  1  0  0  0
    4.4199  -12.8337    0.0000 C   0  0
    4.4165  -11.2098    0.0000 C   0  0
    6.5142  -11.6263    0.0000 C   0  0
    5.8122  -12.8337    0.0000 C   0  0
    5.8191  -10.4085    0.0000 C   0  0
    4.4268  -10.3982    0.0000 O   0  0
    3.0201  -12.0318    0.0000 C   0  0  1  0  0  0
    3.5600  -13.2116    0.0000 C   0  0  2  0  0  0
    5.1178  -13.2358    0.0000 O   0  0
    3.7111  -10.8147    0.0000 C   0  0
    6.5177  -10.8216    0.0000 C   0  0  1  0  0  0
    6.5142  -13.2358    0.0000 O   0  0
    3.0132  -11.2167    0.0000 C   0  0
    2.4284  -12.5751    0.0000 C   0  0
    2.2292  -11.8186    0.0000 C   0  0
    2.7656  -13.3082    0.0000 O   0  0
    4.1103  -13.8033    0.0000 O   0  0
    7.2167  -11.2250    0.0000 C   0  0
    6.5125  -12.4292    0.0000 C   0  0
    8.0061  -11.0189    0.0000 C   0  0
    7.0875  -13.0042    0.0000 O   0  0
  5  2  1  6
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
 12 18  1  0
 12 19  1  0
 12 20  1  1
 13 21  1  0
 13 22  1  1
  9 14  1  0
 10 16  1  0
 15 18  1  0
 19 21  1  0
 16 23  1  1
  1  2  1  6
  3 24  1  1
 24 23  1  0
  1  3  1  0
 23 25  2  0
  1  4  1  0
 24 26  2  0
M  END
> <Source_Id>
C09184

> <Synonyms>
Shikodonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Shikodonin

> <Canonical_Smiles>
C[C@@]12CCC[C@]3(COC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@@H]34)C(=C)C5=O)[C@@H]1[C@@H](O)OC2

> <MMDid>
6187

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 38 43  0  0  1  0            999 V2000
   14.3480  -15.0534    0.0000 C   0  0  2  0  0  0
   15.0293  -15.3872    0.0000 C   0  0  1  0  0  0
   13.7322  -15.3906    0.0000 C   0  0  1  0  0  0
   15.0017  -14.5853    0.0000 O   0  0
   14.2962  -14.2970    0.0000 C   0  0  1  0  0  0
   15.1975  -16.1264    0.0000 C   0  0  1  0  0  0
   15.6616  -14.9680    0.0000 C   0  0  2  0  0  0
   13.4915  -16.1099    0.0000 C   0  0  2  0  0  0
   13.1309  -14.9370    0.0000 C   0  0
   15.6038  -12.7013    0.0000 C   0  0
   14.9293  -13.8742    0.0000 C   0  0
   13.6260  -13.9598    0.0000 C   0  0
   14.7163  -16.7078    0.0000 C   0  0  2  0  0  0
   15.4241  -16.7902    0.0000 O   0  0
   15.6141  -14.2073    0.0000 C   0  0  2  0  0  0
   16.3961  -15.3027    0.0000 O   0  0
   13.9598  -16.7078    0.0000 C   0  0  1  0  0  0
   12.7385  -16.0961    0.0000 C   0  0
   13.3255  -16.8212    0.0000 O   0  0
   12.5116  -15.3734    0.0000 C   0  0
   15.6072  -13.4543    0.0000 O   0  0
   15.6003  -11.9448    0.0000 C   0  0
   15.0837  -17.3615    0.0000 C   0  0
   16.2602  -13.8294    0.0000 C   0  0
   13.9564  -17.4615    0.0000 O   0  0
   12.2848  -16.7009    0.0000 O   0  0
   11.7958  -15.1293    0.0000 C   0  0
   16.2499  -11.5594    0.0000 C   0  0
   15.8409  -17.3615    0.0000 O   0  0
   16.2568  -13.0764    0.0000 C   0  0
   16.9139  -14.2039    0.0000 C   0  0
   16.9036  -11.9379    0.0000 C   0  0
   17.5600  -11.5559    0.0000 C   0  0
   18.2103  -11.9379    0.0000 C   0  0
   18.8641  -11.5525    0.0000 C   0  0
   19.5102  -11.9310    0.0000 C   0  0
   20.1639  -11.5490    0.0000 C   0  0
   20.8280  -11.9310    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 13 23  1  1
 15 24  1  1
 17 25  1  1
 18 26  2  0
 20 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 21  1  6
 18 20  1  0
M  END
> <Source_Id>
C09185

> <Synonyms>
Simplexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Simplexin

> <Canonical_Smiles>
CCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C

> <MMDid>
6188

> <Molecular_Formula>
C30H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.30362

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   16.3065  -14.5122    0.0000 O   0  0
   16.9789  -14.9984    0.0000 C   0  0  1  0  0  0
   17.1893  -15.7949    0.0000 C   0  0
   17.6686  -14.5535    0.0000 O   0  0
   18.0134  -15.8363    0.0000 C   0  0
   18.3099  -15.0673    0.0000 C   0  0
   18.4651  -16.5329    0.0000 C   0  0
   19.1099  -14.8535    0.0000 O   0  0
   14.4478  -12.7937    0.0000 C   0  0  1  0  0  0
   14.9341  -13.4662    0.0000 C   0  0  1  0  0  0
   13.6651  -13.0489    0.0000 C   0  0
   14.9375  -12.1248    0.0000 O   0  0
   15.7237  -13.2075    0.0000 C   0  0
   14.4478  -14.1248    0.0000 C   0  0
   13.6651  -13.8731    0.0000 C   0  0
   12.9478  -12.6317    0.0000 C   0  0  2  0  0  0
   15.7237  -12.3799    0.0000 C   0  0
   12.9478  -14.2903    0.0000 C   0  0
   12.2272  -13.0455    0.0000 C   0  0
   16.3927  -11.8972    0.0000 O   0  0
   12.2272  -13.8731    0.0000 C   0  0
   16.3917  -13.6916    0.0000 C   0  0
   12.9417  -11.8042    0.0000 C   0  0
  5  6  1  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  1
 10 13  1  0
 10 14  1  1
 11 15  2  0
 11 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 13 17  1  0
 14 15  1  0
 19 21  1  0
  6  8  2  0
 13 22  2  0
 22  1  1  0
 16 23  1  6
M  END
> <Source_Id>
C09186

> <Synonyms>
Sorgolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sorgolactone

> <Canonical_Smiles>
C[C@H]1CCCC2=C1[C@H]3OC(=O)\C(=C\O[C@@H]4OC(=O)C(=C4)C)\[C@H]3C2

> <MMDid>
6189

> <Molecular_Formula>
C18H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.131075

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    1.8243  -12.2314    0.0000 C   0  0
    1.8333  -13.0355    0.0000 C   0  0
    2.5192  -11.8153    0.0000 C   0  0
    3.2232  -12.2159    0.0000 C   0  0
    3.2560  -13.0159    0.0000 C   0  0
    2.5663  -13.4193    0.0000 C   0  0
    5.0252  -10.9808    0.0000 C   0  0
    4.2311  -11.1235    0.0000 C   0  0
    6.3928  -11.4083    0.0000 C   0  0
    5.5644  -11.5561    0.0000 N   0  0
    5.2795  -12.3519    0.0000 C   0  0  2  0  0  0
    5.8226  -12.9971    0.0000 N   0  0
    6.9401  -12.0534    0.0000 C   0  0
    6.6558  -12.8428    0.0000 C   0  0
    7.1960  -13.4786    0.0000 C   0  0
    8.0204  -13.3332    0.0000 C   0  0
    8.3046  -12.5438    0.0000 C   0  0
    7.7645  -11.9039    0.0000 C   0  0
    5.5250  -13.7948    0.0000 C   0  0
    6.6706  -10.6085    0.0000 O   0  0
    4.4954  -12.4920    0.0000 C   0  0
    3.9566  -11.8914    0.0000 C   0  0
    4.0889  -13.1856    0.0000 N   0  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 14  1  0
  5  6  1  0
  2  6  2  0
  4  3  1  0
 10  7  1  0
  7  8  1  0
  8 22  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 21  1  0
 12 19  1  0
  3  1  2  0
  9 20  2  0
  4  5  2  0
  1  2  1  0
 21 22  2  0
 22  4  1  0
  5 23  1  0
 23 21  1  0
 13  9  1  0
M  END
> <Source_Id>
C09187

> <Synonyms>
Evodiamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evodiamine

> <Canonical_Smiles>
CN1[C@H]2N(CCc3c2[nH]c4ccccc34)C(=O)c5ccccc15

> <MMDid>
6190

> <Molecular_Formula>
C19H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.137162

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.1069    0.3897    0.0000 C   0  0
   -0.6103   -0.0172    0.0000 C   0  0  1  0  0  0
    0.8207   -0.0276    0.0000 C   0  0
    0.1138    1.2172    0.0000 C   0  0
   -0.6138   -0.8483    0.0000 C   0  0  2  0  0  0
   -1.3276    0.3931    0.0000 C   0  0
   -0.6207    0.8103    0.0000 C   0  0
    1.5414    0.3793    0.0000 C   0  0
    0.8207   -0.8552    0.0000 C   0  0
    0.8345    1.6276    0.0000 C   0  0
    0.1000   -1.2690    0.0000 C   0  0
   -1.3276   -1.2655    0.0000 C   0  0
   -2.0483   -0.0172    0.0000 C   0  0
    1.5483    1.2069    0.0000 C   0  0
    2.2552   -0.0310    0.0000 C   0  0
    0.8414    2.4552    0.0000 O   0  0
   -2.0483   -0.8483    0.0000 C   0  0  1  0  0  0
   -1.1207   -2.0655    0.0000 C   0  0
   -1.7483   -1.9759    0.0000 C   0  0
    2.2724    1.6172    0.0000 C   0  0
    2.9690    0.3862    0.0000 C   0  0
   -2.7655   -1.2655    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  6
  5 12  1  0
  6 13  1  0
  8 14  2  0
  8 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 12 19  1  0
 14 20  1  0
 15 21  2  0
 17 22  1  6
  9 11  1  0
 10 14  1  0
 13 17  1  0
M  END
> <Source_Id>
C09188

> <Synonyms>
Spruceanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spruceanol

> <Canonical_Smiles>
Cc1c(O)cc2c(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)c1C=C

> <MMDid>
6191

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 56 62  0  0  1  0            999 V2000
   13.3381  -23.1449    0.0000 O   0  0
   12.6273  -23.5629    0.0000 C   0  0  2  0  0  0
   11.9155  -23.1644    0.0000 O   0  0
   12.6435  -24.3838    0.0000 C   0  0  1  0  0  0
   11.2144  -23.5751    0.0000 C   0  0  1  0  0  0
   11.9335  -24.7935    0.0000 C   0  0  2  0  0  0
   13.3583  -24.7840    0.0000 O   0  0
   11.2199  -24.3980    0.0000 C   0  0  2  0  0  0
   10.4996  -23.1749    0.0000 C   0  0
   11.9442  -25.6155    0.0000 O   0  0
   10.5145  -24.8151    0.0000 O   0  0
    9.7996  -23.5949    0.0000 O   0  0
   15.5412  -20.4039    0.0000 C   0  0  2  0  0  0
   14.8455  -19.9849    0.0000 C   0  0  2  0  0  0
   16.2549  -19.9995    0.0000 C   0  0
   15.5412  -21.2197    0.0000 C   0  0
   14.1319  -20.3970    0.0000 C   0  0  1  0  0  0
   14.8489  -19.1691    0.0000 C   0  0
   16.2659  -19.1836    0.0000 C   0  0  2  0  0  0
   14.8386  -21.6234    0.0000 C   0  0
   14.1250  -21.2163    0.0000 C   0  0  2  0  0  0
   13.4217  -19.9815    0.0000 C   0  0
   14.1250  -19.5777    0.0000 C   0  0
   15.5592  -18.7689    0.0000 C   0  0
   16.2589  -18.3428    0.0000 O   0  0
   13.4222  -21.6232    0.0000 C   0  0  2  0  0  0
   12.7073  -20.3970    0.0000 C   0  0
   16.9997  -17.8636    0.0000 C   0  0  1  0  0  0
   12.7073  -21.2163    0.0000 C   0  0
   17.0031  -17.0478    0.0000 C   0  0  2  0  0  0
   17.7141  -18.2750    0.0000 O   0  0
   16.2964  -16.6364    0.0000 O   0  0
   17.7141  -16.6433    0.0000 C   0  0  2  0  0  0
   18.4202  -17.8705    0.0000 C   0  0  1  0  0  0
   16.2895  -15.8172    0.0000 C   0  0  2  0  0  0
   18.4202  -17.0478    0.0000 C   0  0  1  0  0  0
   17.7210  -15.8207    0.0000 O   0  0
   19.1303  -18.2819    0.0000 C   0  0
   16.9887  -15.4024    0.0000 O   0  0
   15.5759  -15.4135    0.0000 C   0  0  1  0  0  0
   19.1303  -16.6433    0.0000 O   0  0
   19.8371  -17.8781    0.0000 O   0  0
   16.9852  -14.5832    0.0000 C   0  0  1  0  0  0
   15.5724  -14.5942    0.0000 C   0  0  2  0  0  0
   14.8656  -15.8276    0.0000 O   0  0
   16.2716  -14.1830    0.0000 C   0  0  2  0  0  0
   17.6996  -14.1795    0.0000 C   0  0
   14.8587  -14.2032    0.0000 O   0  0
   16.2681  -13.3704    0.0000 O   0  0
   16.2458  -20.8083    0.0000 C   0  0
   16.9708  -19.5958    0.0000 C   0  0
   17.7654  -19.3894    0.0000 C   0  0
   13.6584  -22.4542    0.0000 C   0  0
   13.0066  -22.3484    0.0000 C   0  0
   12.1816  -22.3511    0.0000 O   0  0
   17.7072  -13.3546    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
 13 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  1  6
 21 26  1  0
 22 27  1  0
 28 25  1  1
 26 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  6
 30 33  1  0
 31 34  1  0
 35 32  1  1
 33 36  1  0
 33 37  1  1
 34 38  1  1
 35 39  1  0
 35 40  1  0
 36 41  1  6
 38 42  1  0
 39 43  1  0
 40 44  1  0
 40 45  1  6
 43 46  1  0
 43 47  1  1
 44 48  1  1
 46 49  1  6
 19 24  1  0
 21 20  1  6
 27 29  1  0
 34 36  1  0
 44 46  1  0
 13 50  1  1
 19 51  1  1
 50 51  1  0
 51 52  2  0
 26 53  1  1
 26 54  1  6
 54  1  1  0
  9 12  1  0
 54 55  2  0
  6  8  1  0
 47 56  1  0
M  END
> <Source_Id>
C09189

> <Synonyms>
Stevioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stevioside

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O

> <MMDid>
6192

> <Molecular_Formula>
C38H60O18

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.37797

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   11.2448   -8.4402    0.0000 C   0  0  2  0  0  0
   10.4621   -8.7023    0.0000 C   0  0
   11.7345   -9.1023    0.0000 C   0  0  1  0  0  0
   11.7207   -7.7678    0.0000 O   0  0
   10.4690   -9.5299    0.0000 C   0  0
    9.7483   -8.2850    0.0000 C   0  0
   12.5172   -8.8402    0.0000 C   0  0
   11.2586   -9.7747    0.0000 C   0  0
   12.5103   -8.0161    0.0000 C   0  0
    9.7483   -9.9436    0.0000 C   0  0  2  0  0  0
    9.0276   -8.7023    0.0000 C   0  0
    9.3241   -7.5712    0.0000 C   0  0
   10.1469   -7.5517    0.0000 C   0  0
   13.2310   -9.2540    0.0000 C   0  0
   13.1759   -7.5195    0.0000 O   0  0
    9.0276   -9.5333    0.0000 C   0  0
    9.7483  -10.7747    0.0000 O   0  0
   13.2310  -10.0816    0.0000 O   0  0
   13.9485  -10.5020    0.0000 C   0  0  1  0  0  0
   14.2064  -11.2815    0.0000 C   0  0
   14.6119  -10.0143    0.0000 O   0  0
   15.0315  -11.2752    0.0000 C   0  0
   15.2764  -10.4912    0.0000 C   0  0
   15.5265  -11.9413    0.0000 C   0  0
   16.0623  -10.2291    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  2  0
 10 16  1  0
 10 17  1  1
 14 18  1  0
 19 18  1  6
 19 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
  5  8  1  0
  7  9  1  0
 11 16  1  0
 22 23  1  0
M  END
> <Source_Id>
C09190

> <Synonyms>
Strigol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Strigol

> <Canonical_Smiles>
CC1=C[C@H](O\C=C\2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CC[C@@H]4O)OC1=O

> <MMDid>
6193

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    2.9046  -13.1134    0.0000 C   0  0
    3.6977  -12.8616    0.0000 C   0  0
    2.9012  -13.9444    0.0000 C   0  0
    2.1943  -12.6961    0.0000 C   0  0
    4.1839  -13.5341    0.0000 C   0  0
    4.1012  -12.1375    0.0000 C   0  0
    3.6908  -14.2030    0.0000 N   0  0
    2.1943  -14.3547    0.0000 C   0  0
    1.4736  -13.1134    0.0000 C   0  0
    4.9288  -12.1306    0.0000 C   0  0
    1.4736  -13.9444    0.0000 C   0  0
    5.3426  -12.8444    0.0000 N   0  0
    6.1702  -12.8375    0.0000 C   0  0
    6.5805  -12.1168    0.0000 C   0  0  1  0  0  0
    6.8839  -13.2513    0.0000 C   0  0
    5.9529  -13.6375    0.0000 C   0  0
    7.4115  -12.1168    0.0000 C   0  0
    6.1633  -11.3996    0.0000 C   0  0
    7.8219  -11.3996    0.0000 C   0  0
    6.5805  -10.6823    0.0000 C   0  0
    7.4115  -10.6823    0.0000 C   0  0  1  0  0  0
    8.6529  -11.3961    0.0000 O   0  0
    7.8184   -9.9582    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 21 23  1  1
  5  7  1  0
  9 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C09191

> <Synonyms>
Fruticosonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fruticosonine

> <Canonical_Smiles>
C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCc2c[nH]c3ccccc23

> <MMDid>
6194

> <Molecular_Formula>
C20H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.220163

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
    6.1319  -12.6273    0.0000 C   0  0  2  0  0  0
    6.8125  -12.9569    0.0000 C   0  0  1  0  0  0
    5.4720  -12.9466    0.0000 C   0  0  1  0  0  0
    6.7815  -12.2391    0.0000 O   0  0
    6.0802  -11.8639    0.0000 C   0  0  1  0  0  0
    6.9738  -13.6996    0.0000 C   0  0  1  0  0  0
    7.4414  -12.5307    0.0000 C   0  0  2  0  0  0
    5.2762  -13.6754    0.0000 C   0  0  2  0  0  0
    4.8362  -12.5307    0.0000 C   0  0  2  0  0  0
    7.3862  -10.2697    0.0000 C   0  0
    6.7091  -11.4419    0.0000 C   0  0
    5.4203  -11.4792    0.0000 C   0  0
    6.4926  -14.2802    0.0000 C   0  0  2  0  0  0
    7.2421  -14.4001    0.0000 O   0  0
    7.3897  -11.7784    0.0000 C   0  0  2  0  0  0
    5.7436  -14.2767    0.0000 C   0  0  1  0  0  0
    4.5169  -13.7099    0.0000 C   0  0
    5.2693  -14.4311    0.0000 O   0  0
    4.2522  -13.0052    0.0000 C   0  0  1  0  0  0
    7.3862  -11.0262    0.0000 O   0  0
    7.3828   -9.5139    0.0000 C   0  0
    6.8669  -14.9297    0.0000 C   0  0
    8.0392  -11.3971    0.0000 C   0  0
    5.7367  -15.0255    0.0000 O   0  0
    4.1046  -14.3415    0.0000 O   0  0
    3.5275  -12.8094    0.0000 C   0  0
    6.7263   -9.1361    0.0000 C   0  0
    7.6234  -14.9297    0.0000 O   0  0
    8.0358  -10.6372    0.0000 C   0  0
    8.6922  -11.7750    0.0000 C   0  0
    6.0733   -9.5139    0.0000 C   0  0
    5.4203   -9.1361    0.0000 C   0  0
    4.7680   -9.5139    0.0000 C   0  0
    4.1184   -9.1361    0.0000 C   0  0
    2.1594   -9.5139    0.0000 C   0  0
    3.4654   -9.5139    0.0000 C   0  0
    2.8124   -9.1361    0.0000 C   0  0
    8.0917  -12.9042    0.0000 O   0  0
    4.6208  -11.7458    0.0000 C   0  0
    3.8375  -11.5333    0.0000 C   0  0
    3.4292  -10.8292    0.0000 C   0  0
    2.3500  -10.2333    0.0000 C   0  0
    1.8208  -10.7625    0.0000 C   0  0
    2.3458  -11.2875    0.0000 C   0  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  0
 10 21  1  0
 13 22  1  1
 15 23  1  1
 16 24  1  1
 17 25  2  0
 19 26  1  1
 21 27  2  0
 22 28  1  0
 23 29  1  0
 23 30  2  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 36  1  0
 35 37  1  0
 11 15  1  0
 13 14  1  0
 13 16  1  0
 15 20  1  6
 17 19  1  0
 36 37  1  0
  7 38  1  6
 10 38  1  0
  2  1  1  6
  9 39  1  6
  1  3  1  0
 39 40  1  0
  1  4  1  6
  1  5  1  0
 35 42  1  0
  2  6  1  0
 42 43  1  0
  2  7  1  0
 43 44  1  0
 44 41  1  0
 41 40  1  0
M  END
> <Source_Id>
C09192

> <Synonyms>
Synaptolepis factor K1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Synaptolepis factor K1

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(OC34O[C@@H]2[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H]([C@@H](CCCCCCCCCCCCC\C=C/3)[C@H](C)C7=O)[C@@]15O4)C(=C)C

> <MMDid>
6195

> <Molecular_Formula>
C36H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.38187

$$$$

  SciTegic01210910582D

 51 59  0  0  1  0            999 V2000
    6.7445  -13.0742    0.0000 C   0  0  1  0  0  0
    7.1732  -12.4947    0.0000 C   0  0  2  0  0  0
    7.3204  -13.5372    0.0000 C   0  0
    7.8459  -12.9250    0.0000 C   0  0  2  0  0  0
    8.3280  -12.4194    0.0000 C   0  0  2  0  0  0
    8.9448  -12.8933    0.0000 C   0  0
    8.5642  -11.6219    0.0000 C   0  0
    4.9268  -12.6514    0.0000 C   0  0
    5.6027  -13.6092    0.0000 N   0  0
    4.9276  -13.3713    0.0000 C   0  0
    4.2999  -12.2918    0.0000 C   0  0
    4.2999  -13.7393    0.0000 C   0  0
    3.6784  -12.6514    0.0000 C   0  0
    3.6784  -13.3713    0.0000 C   0  0
    6.0271  -13.0262    0.0000 C   0  0
    5.6152  -12.4409    0.0000 C   0  0
    5.8194  -11.7462    0.0000 C   0  0
    6.4800  -11.4741    0.0000 C   0  0
    7.1065  -11.8206    0.0000 N   0  0
    7.6281  -10.8499    0.0000 C   0  0
    6.5324  -13.8374    0.0000 C   0  0
    7.0947  -14.3999    0.0000 O   0  0
    6.8865  -15.1666    0.0000 C   0  0
    5.7657  -14.0416    0.0000 O   0  0
    9.3752  -11.4316    0.0000 C   0  0
    3.0573  -13.7291    0.0000 O   0  0
    2.4406  -13.3707    0.0000 C   0  0
    3.0531  -12.2916    0.0000 C   0  0  1  0  0  0
    4.7662   -9.9093    0.0000 C   0  0
    5.0882  -10.6658    0.0000 C   0  0
    1.8401  -10.5870    0.0000 C   0  0
    2.5172  -10.1077    0.0000 C   0  0  2  0  0  0
    3.3332  -10.2476    0.0000 C   0  0
    3.8067  -10.9208    0.0000 C   0  0  1  0  0  0
    3.6652  -11.7329    0.0000 C   0  0
    2.1683  -12.0751    0.0000 C   0  0
    1.6987  -11.3991    0.0000 C   0  0
    1.6714  -12.7362    0.0000 N   0  0
    0.8889  -12.4624    0.0000 C   0  0
    0.9087  -11.6405    0.0000 C   0  0
    0.2037  -11.2177    0.0000 C   0  0
   -0.5211  -11.6128    0.0000 C   0  0
   -0.5409  -12.4348    0.0000 C   0  0
    0.1641  -12.8617    0.0000 C   0  0
    2.6223   -9.2831    0.0000 N   0  0
    3.4407   -9.1653    0.0000 C   0  0
    3.9484   -9.8143    0.0000 C   0  0
    3.0200  -11.0141    0.0000 C   0  0
    2.2498  -10.7000    0.0000 O   0  0
    2.1472  -11.5210    0.0000 C   0  0
    3.2292  -11.8125    0.0000 O   0  0
  7 25  1  0
  5  7  1  1
  3  4  1  0
 14 26  1  0
  5  6  1  0
 26 27  1  0
  1  2  1  0
 28 13  1  6
  1  3  1  0
  2  5  1  0
 29 30  1  0
 16  8  1  0
 15  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 31 32  1  0
 32 33  1  1
 34 33  1  1
 34 35  1  0
 37 31  1  0
 11 13  2  0
 12 14  2  0
  9 10  1  0
 36 37  2  0
 37 40  1  0
 39 38  1  0
 38 36  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 15  1  1  0
 17 18  1  0
 18 19  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
  2 19  1  1
 32 45  1  0
 19 20  1  1
 45 46  1  0
  1 21  1  6
 46 47  1  0
 47 34  1  0
 29 47  2  0
 21 22  1  0
 33 48  1  0
 22 23  1  0
 48 49  1  0
 21 24  2  0
 49 50  1  0
 35 28  1  0
 28 36  1  0
  4 20  1  1
  4  6  1  0
 48 51  2  0
M  END
> <Source_Id>
C09193

> <Synonyms>
Gabunamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gabunamine

> <Canonical_Smiles>
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)c(cc45)[C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c9ccccc89)NC/C/7=C/C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC

> <MMDid>
6196

> <Molecular_Formula>
C42H50N4O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.378121

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.7103   -0.1966    0.0000 C   0  0  2  0  0  0
    0.0069    0.2138    0.0000 C   0  0
   -0.7138   -1.0276    0.0000 C   0  0  1  0  0  0
   -1.4241    0.2172    0.0000 C   0  0
   -0.7172    0.6310    0.0000 C   0  0
    0.7207   -0.2034    0.0000 C   0  0
    0.0138    1.0414    0.0000 C   0  0
    0.0000   -1.4448    0.0000 C   0  0
   -1.4241   -1.4414    0.0000 C   0  0
   -2.1448   -0.1966    0.0000 C   0  0
    1.4414    0.2000    0.0000 C   0  0
    0.7207   -1.0310    0.0000 C   0  0
    0.7345    1.4483    0.0000 C   0  0
   -0.6966    1.4621    0.0000 O   0  0
   -0.0034   -2.2759    0.0000 O   0  0
   -2.1448   -1.0276    0.0000 C   0  0
   -1.2172   -2.2414    0.0000 C   0  0
   -1.8517   -2.1552    0.0000 C   0  0
    1.4483    1.0276    0.0000 C   0  0
    0.7414    2.2793    0.0000 O   0  0
    2.1690    1.4379    0.0000 C   0  0
    2.8828    1.0172    0.0000 C   0  0
    2.1759    2.2690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
 11 19  2  0
 13 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  8 12  1  0
 10 16  1  0
 13 19  1  0
M  END
> <Source_Id>
C09194

> <Synonyms>
Taxodione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxodione

> <Canonical_Smiles>
CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O

> <MMDid>
6197

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910582D

 51 59  0  0  1  0            999 V2000
   -0.4323  -11.4806    0.0000 C   0  0
    0.0755  -10.8636    0.0000 C   0  0
    1.4655  -13.7074    0.0000 C   0  0
    0.7499  -13.3343    0.0000 C   0  0  2  0  0  0
    0.5029  -12.5665    0.0000 C   0  0
    0.8691  -11.8499    0.0000 C   0  0  1  0  0  0
    1.6344  -11.6145    0.0000 C   0  0
    2.3500  -11.9792    0.0000 C   0  0  1  0  0  0
    2.6011  -12.7534    0.0000 C   0  0
    2.2307  -13.4636    0.0000 C   0  0
    3.3967  -12.8821    0.0000 N   0  0
    3.5173  -13.6845    0.0000 C   0  0
    2.7953  -14.0365    0.0000 C   0  0
    2.7443  -14.8325    0.0000 C   0  0
    3.4152  -15.2849    0.0000 C   0  0
    4.1288  -14.9288    0.0000 C   0  0
    4.1840  -14.1327    0.0000 C   0  0
   -0.0097  -13.6161    0.0000 N   0  0
   -0.4820  -12.9610    0.0000 C   0  0
   -0.1489  -12.2252    0.0000 C   0  0
    1.3083  -12.5625    0.0000 C   0  0
    1.3042  -13.3708    0.0000 O   0  0
    1.9958  -12.9625    0.0000 C   0  0
    1.7125  -11.8583    0.0000 O   0  0
    6.1164  -11.3118    0.0000 C   0  0  1  0  0  0
    6.5576  -10.7198    0.0000 C   0  0  2  0  0  0
    6.7090  -11.7873    0.0000 C   0  0
    7.2428  -11.1585    0.0000 C   0  0  2  0  0  0
    7.7332  -10.6445    0.0000 C   0  0  2  0  0  0
    8.3667  -11.1268    0.0000 C   0  0
    7.9777   -9.8303    0.0000 C   0  0
    4.2612  -10.8806    0.0000 C   0  0
    4.9538  -11.8551    0.0000 N   0  0
    4.2620  -11.6173    0.0000 C   0  0
    3.6218  -10.5127    0.0000 C   0  0
    3.6218  -11.9894    0.0000 C   0  0
    2.9878  -10.8806    0.0000 C   0  0
    2.9878  -11.6173    0.0000 C   0  0
    5.3865  -11.2638    0.0000 C   0  0
    4.9663  -10.6660    0.0000 C   0  0
    5.1746   -9.9588    0.0000 C   0  0
    5.8519   -9.6784    0.0000 C   0  0
    6.4909  -10.0332    0.0000 N   0  0
    7.0208   -9.0417    0.0000 C   0  0
    5.9043  -12.0917    0.0000 C   0  0
    6.4750  -12.6625    0.0000 O   0  0
    6.2626  -13.4500    0.0000 C   0  0
    5.1167  -12.3000    0.0000 O   0  0
    8.8055   -9.6359    0.0000 C   0  0
    2.3542  -10.5167    0.0000 O   0  0
    1.7250  -10.8792    0.0000 C   0  0
 21 24  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  3  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
  1  2  1  0
 18 19  1  0
  3  4  1  0
 19 20  1  0
 20  6  1  0
  1 20  2  0
  9 10  2  0
 10 13  1  0
  5 21  1  0
 12 11  1  0
 21 22  1  0
 27 28  1  0
 29 30  1  0
 25 26  1  0
 25 27  1  0
 26 29  1  0
 40 32  1  0
 39 33  1  0
 32 34  1  0
 32 35  2  0
 34 36  2  0
 35 37  1  0
 36 38  1  0
 33 34  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 39 25  1  0
 41 42  1  0
 42 43  1  0
 26 43  1  1
 43 44  1  1
 25 45  1  6
 45 46  1  0
 46 47  1  0
 45 48  2  0
 28 44  1  1
 28 30  1  0
 31 49  1  0
 29 31  1  1
 11  9  1  0
 22 23  1  0
 37 50  1  0
  4  5  1  1
 50 51  1  0
  8 38  1  6
M  END
> <Source_Id>
C09195

> <Synonyms>
Gabunine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gabunine

> <Canonical_Smiles>
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c9ccccc89)NC/C/7=C/C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC

> <MMDid>
6198

> <Molecular_Formula>
C42H50N4O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.378121

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.7103   -0.1966    0.0000 C   0  0  2  0  0  0
    0.0069    0.2138    0.0000 C   0  0
   -0.7138   -1.0276    0.0000 C   0  0  1  0  0  0
   -1.4241    0.2172    0.0000 C   0  0
   -0.7172    0.6310    0.0000 C   0  0
    0.7207   -0.2034    0.0000 C   0  0
    0.0138    1.0379    0.0000 C   0  0
    0.0000   -1.4448    0.0000 C   0  0  2  0  0  0
   -1.4241   -1.4414    0.0000 C   0  0
   -2.1448   -0.1966    0.0000 C   0  0
    1.4414    0.2000    0.0000 C   0  0
    0.7207   -1.0310    0.0000 C   0  0
    0.7345    1.4483    0.0000 C   0  0
   -0.6966    1.4621    0.0000 O   0  0
   -0.0069   -2.2724    0.0000 O   0  0
   -2.1448   -1.0276    0.0000 C   0  0
   -1.8483   -2.1552    0.0000 C   0  0
   -1.2172   -2.2414    0.0000 C   0  0
    1.4483    1.0276    0.0000 C   0  0
    0.7414    2.2793    0.0000 O   0  0
    2.1690    1.4379    0.0000 C   0  0
    2.8862    1.0172    0.0000 C   0  0
    2.1759    2.2690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  1  6
  9 16  1  0
  9 17  1  0
  9 18  1  0
 11 19  2  0
 13 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  8 12  1  0
 10 16  1  0
 13 19  1  0
M  END
> <Source_Id>
C09196

> <Synonyms>
Taxodone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxodone

> <Canonical_Smiles>
CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O

> <MMDid>
6199

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    4.1063  -12.5051    0.0000 C   0  0
    4.0858  -13.3048    0.0000 C   0  0
    2.7284  -12.4780    0.0000 C   0  0
    2.7104  -13.2737    0.0000 C   0  0
    3.3924  -13.6851    0.0000 C   0  0
    3.4285  -12.0938    0.0000 C   0  0
    6.1251  -12.7764    0.0000 C   0  0  1  0  0  0
    6.4337  -12.0415    0.0000 C   0  0  1  0  0  0
    5.9570  -11.4085    0.0000 C   0  0
    5.1624  -11.5079    0.0000 C   0  0  2  0  0  0
    4.5610  -10.9858    0.0000 N   0  0
    3.8814  -11.3987    0.0000 C   0  0
    4.0640  -12.1710    0.0000 C   0  0
    6.7313  -11.3054    0.0000 C   0  0  1  0  0  0
    5.1911  -10.5014    0.0000 C   0  0
    5.3357  -12.8741    0.0000 C   0  0  1  0  0  0
    4.8555  -12.2466    0.0000 C   0  0  1  0  0  0
    4.8854  -13.5275    0.0000 N   0  0
    6.3997  -13.5194    0.0000 C   0  0
    7.1818  -13.6554    0.0000 O   0  0
    7.4167  -11.7000    0.0000 C   0  0
    7.4125  -12.4959    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 17 13  1  1
  8 14  1  0
  1  2  2  0
 11 15  1  0
 15 14  1  0
  3  4  1  0
 16  7  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
  2 18  1  0
 16 18  1  6
  8  9  1  6
  7 19  1  6
 10  9  1  1
 19 20  1  0
  4  5  2  0
 14 21  1  1
  5  2  1  0
 21 22  1  0
  1  6  1  0
  6  3  2  0
 17 10  1  0
M  END
> <Source_Id>
C09197

> <Synonyms>
Geissoschizoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geissoschizoline

> <Canonical_Smiles>
CC[C@@H]1CN2CC[C@@]34[C@@H](Nc5ccccc35)[C@@H](CO)[C@H]1C[C@H]24

> <MMDid>
6200

> <Molecular_Formula>
C19H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.204513

$$$$

  SciTegic01210910582D

 38 43  0  0  1  0            999 V2000
   15.0484  -15.7947    0.0000 C   0  0  2  0  0  0
   15.7339  -16.1361    0.0000 C   0  0  1  0  0  0
   14.4277  -16.1395    0.0000 C   0  0  1  0  0  0
   15.7029  -15.4126    0.0000 O   0  0
   14.9967  -15.0299    0.0000 C   0  0  1  0  0  0
   15.9029  -16.8802    0.0000 C   0  0  1  0  0  0
   16.3746  -15.7085    0.0000 C   0  0  2  0  0  0
   14.1802  -16.8629    0.0000 C   0  0  2  0  0  0
   13.8147  -15.6809    0.0000 C   0  0
   16.3159  -13.4176    0.0000 C   0  0
   15.6305  -14.6065    0.0000 C   0  0
   14.3311  -14.6471    0.0000 C   0  0
   15.4167  -17.4725    0.0000 C   0  0  2  0  0  0
   16.1329  -17.5482    0.0000 O   0  0
   16.3263  -14.9436    0.0000 C   0  0  2  0  0  0
   16.9742  -15.9342    0.0000 O   0  0
   14.6518  -17.4656    0.0000 C   0  0  1  0  0  0
   13.4189  -16.8491    0.0000 C   0  0
   14.0100  -17.5409    0.0000 O   0  0
   13.1982  -16.1189    0.0000 C   0  0
   16.3194  -14.1823    0.0000 O   0  0
   16.2849  -12.6561    0.0000 C   0  0
   15.6133  -18.2064    0.0000 C   0  0
   16.9807  -14.5582    0.0000 C   0  0
   14.6449  -18.2236    0.0000 O   0  0
   12.9637  -17.4587    0.0000 O   0  0
   12.4747  -15.8740    0.0000 C   0  0
   16.9255  -12.2492    0.0000 C   0  0
   16.3780  -18.2064    0.0000 O   0  0
   16.9773  -13.7961    0.0000 C   0  0
   17.6387  -14.9402    0.0000 C   0  0
   16.9014  -11.4948    0.0000 C   0  0
   17.5428  -11.0887    0.0000 C   0  0
   17.5186  -10.3359    0.0000 C   0  0
   18.1766   -9.9617    0.0000 C   0  0
   18.8345  -10.3310    0.0000 C   0  0
   19.4958   -9.9520    0.0000 C   0  0
   20.1572  -10.3262    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  1  0
  8 18  1  0
  8 19  1  1
  9 20  2  0
 10 21  1  0
 10 22  1  0
 13 23  1  1
 15 24  1  1
 17 25  1  1
 18 26  2  0
 20 27  1  0
 22 28  2  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 28 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 10 16  1  0
 11 15  1  0
 13 14  1  0
 13 17  1  0
 15 21  1  6
 18 20  1  0
M  END
> <Source_Id>
C09198

> <Synonyms>
Terpenoid EA-I
 Excoecariatoxin
 Simplexin, 22,23,24,25-tetradehydro-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Terpenoid EA-I

> <Canonical_Smiles>
CCCCC\C=C\C=C\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C

> <MMDid>
6201

> <Molecular_Formula>
C30H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.27232

$$$$

  SciTegic01210910582D

 47 56  0  0  1  0            999 V2000
   17.9344  -17.3579    0.0000 C   0  0
   17.8767  -18.1617    0.0000 C   0  0
   18.5429  -18.6135    0.0000 C   0  0
   19.2666  -18.2615    0.0000 C   0  0
   19.3242  -17.4577    0.0000 C   0  0
   18.6622  -17.0059    0.0000 C   0  0
   14.6817  -14.0602    0.0000 C   0  0  2  0  0  0
   14.2000  -14.7186    0.0000 N   0  0
   15.9230  -13.3832    0.0000 C   0  0  1  0  0  0
   15.5315  -12.6676    0.0000 C   0  0
   14.2026  -13.3988    0.0000 C   0  0  2  0  0  0
   14.7139  -12.6499    0.0000 C   0  0  1  0  0  0
   14.1815  -12.0298    0.0000 N   0  0
   13.4306  -12.3431    0.0000 C   0  0
   13.4936  -13.1551    0.0000 C   0  0
   16.3337  -12.6793    0.0000 C   0  0  1  0  0  0
   14.8906  -11.6338    0.0000 C   0  0
   14.6660  -15.4556    0.0000 C   0  0  1  0  0  0
   15.4730  -15.4647    0.0000 O   0  0
   15.8844  -14.7715    0.0000 C   0  0
   15.4887  -14.0693    0.0000 C   0  0  2  0  0  0
   14.2440  -16.1556    0.0000 C   0  0  1  0  0  0
   14.6395  -16.8642    0.0000 C   0  0  2  0  0  0
   14.2198  -17.5649    0.0000 C   0  0
   14.6180  -18.2733    0.0000 C   0  0
   15.4520  -16.8766    0.0000 C   0  0
   15.8474  -17.5894    0.0000 C   0  0  2  0  0  0
   15.4290  -18.2795    0.0000 N   0  0
   15.8183  -18.9863    0.0000 C   0  0
   16.6260  -19.0032    0.0000 C   0  0
   13.4256  -16.1442    0.0000 C   0  0
   13.0082  -16.7596    0.0000 O   0  0
   12.1934  -16.7504    0.0000 C   0  0
   13.4235  -14.4684    0.0000 C   0  0
   13.4249  -13.6521    0.0000 C   0  0
   12.7154  -13.2426    0.0000 C   0  0
   12.0130  -13.6497    0.0000 C   0  0
   12.0116  -14.4661    0.0000 C   0  0
   12.7127  -14.8755    0.0000 C   0  0
   16.6556  -17.6083    0.0000 C   0  0
   17.0452  -18.3112    0.0000 C   0  0
   17.2061  -17.0181    0.0000 N   0  0
   13.0245  -15.4339    0.0000 O   0  0
   17.0375  -13.0834    0.0000 C   0  0
   17.0334  -13.9001    0.0000 C   0  0
   13.4947  -17.9548    0.0000 C   0  0
   12.7930  -17.5208    0.0000 C   0  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 27 26  1  1
 23 26  1  1
  1  2  2  0
  2  3  1  0
 11 12  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 41  1  0
 40 27  1  0
 12 13  1  0
 22 31  1  1
 13 14  1  0
 31 32  1  0
 14 15  1  0
 32 33  1  0
  7 11  1  0
  9 16  1  0
 11 35  1  0
 13 17  1  0
 17 16  1  0
 34  8  1  0
  7  8  1  6
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
  3  4  2  0
  4  5  1  0
  8 18  1  0
 40 41  2  0
 41  2  1  0
  1 42  1  0
 42 40  1  0
 18 19  1  1
 31 43  2  0
 19 20  1  0
 16 44  1  1
 21 20  1  6
 44 45  1  0
 21  7  1  0
 21  9  1  0
 18 22  1  0
  9 10  1  6
 22 23  1  0
 12 10  1  1
  5  6  2  0
 24 46  2  0
  6  1  1  0
 46 47  1  0
 11 15  1  1
M  END
> <Source_Id>
C09200

> <Synonyms>
Geissospermine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geissospermine

> <Canonical_Smiles>
CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5CO[C@@H]([C@@H]([C@H]6C[C@@H]7N(CCc8c7[nH]c9ccccc89)C/C/6=C/C)C(=O)OC)N([C@H]35)c%10ccccc4%10

> <MMDid>
6202

> <Molecular_Formula>
C40H48N4O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.372641

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
    5.3750  -14.6958    0.0000 O   0  0
    6.0315  -15.0779    0.0000 C   0  0
    6.6921  -14.6992    0.0000 C   0  0
    6.0280  -15.8413    0.0000 O   0  0
    7.3417  -15.0779    0.0000 C   0  0
    8.0057  -14.6992    0.0000 C   0  0
    7.3486  -15.8413    0.0000 C   0  0
    8.6664  -15.0779    0.0000 C   0  0
    8.0057  -16.2233    0.0000 C   0  0
    8.6698  -15.8413    0.0000 C   0  0
    9.3263  -16.2233    0.0000 O   0  0
    3.6895  -13.0335    0.0000 C   0  0  2  0  0  0
    4.3805  -13.3665    0.0000 C   0  0  2  0  0  0
    3.0772  -13.3699    0.0000 C   0  0  1  0  0  0
    4.3460  -12.6445    0.0000 O   0  0
    3.6378  -12.2659    0.0000 C   0  0  1  0  0  0
    5.0204  -12.9439    0.0000 C   0  0  2  0  0  0
    4.5460  -14.1134    0.0000 C   0  0
    2.8262  -14.0927    0.0000 C   0  0  2  0  0  0
    2.4648  -12.9163    0.0000 C   0  0
    4.9583  -10.6530    0.0000 C   0  0
    4.2777  -11.8432    0.0000 C   0  0
    2.9565  -11.9363    0.0000 C   0  0
    4.9617  -12.1805    0.0000 C   0  0  2  0  0  0
    4.0605  -14.6974    0.0000 C   0  0
    3.2971  -14.6940    0.0000 C   0  0
    2.0663  -14.0789    0.0000 C   0  0
    2.8193  -14.8560    0.0000 O   0  0
    1.8421  -13.3458    0.0000 C   0  0
    4.9617  -11.4164    0.0000 O   0  0
    4.9549   -9.8931    0.0000 C   0  0
    5.6259  -11.7949    0.0000 C   0  0
    1.6049  -14.6836    0.0000 O   0  0
    1.1167  -13.1017    0.0000 C   0  0
    4.2949   -9.5145    0.0000 C   0  0
    5.6224  -11.0316    0.0000 C   0  0
    6.2823  -12.1805    0.0000 C   0  0
    4.2915   -8.7635    0.0000 C   0  0
    3.6344   -9.9034    0.0000 C   0  0
    3.6240   -8.3837    0.0000 C   0  0
    2.9737   -9.5214    0.0000 C   0  0
    2.9703   -8.7684    0.0000 C   0  0
    5.6792  -13.3208    0.0000 O   0  0
    4.7167  -15.0750    0.0000 C   0  0
  9 10  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 12 13  1  0
 12 14  1  0
 12 15  1  6
 12 16  1  0
 13 17  1  0
 13 18  1  6
 14 19  1  0
 14 20  1  1
 15 21  1  0
 16 22  1  0
 16 23  1  6
 17 24  1  0
 18 25  2  0
 19 26  1  0
 19 27  1  0
 19 28  1  1
 20 29  2  0
 21 30  1  0
 21 31  1  0
 24 32  1  1
 27 33  2  0
 29 34  1  0
 31 35  1  0
 32 36  1  0
 32 37  2  0
 35 38  1  0
 35 39  2  0
 38 40  2  0
 39 41  1  0
 40 42  1  0
 22 24  1  0
 24 30  1  6
 25 26  1  0
 27 29  1  0
 41 42  2  0
  8 10  2  0
 17 43  1  6
 21 43  1  0
 10 11  1  0
 25 44  1  0
 44  1  1  0
M  END
> <Source_Id>
C09201

> <Synonyms>
Tinyatoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tinyatoxin

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]5C=C(COC(=O)Cc6ccc(O)cc6)C[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O3)C(=C)C

> <MMDid>
6203

> <Molecular_Formula>
C36H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.25667

$$$$

  SciTegic01210910582D

 27 33  0  0  0  0            999 V2000
    0.1931    0.3448    0.0000 C   0  0  1  0  0  0
    0.9069   -0.0724    0.0000 C   0  0  1  0  0  0
    0.2000    1.1759    0.0000 C   0  0  1  0  0  0
   -0.5276   -0.0655    0.0000 C   0  0  2  0  0  0
   -0.5241    0.7621    0.0000 O   0  0
    0.9069   -0.9000    0.0000 C   0  0  1  0  0  0
    1.6276    0.3345    0.0000 C   0  0  1  0  0  0
    1.6207   -0.4862    0.0000 O   0  0
    0.9207    1.5828    0.0000 C   0  0  1  0  0  0
   -0.5310   -0.8931    0.0000 C   0  0  1  0  0  0
   -1.2414    0.3483    0.0000 C   0  0
    0.1862   -0.4828    0.0000 C   0  0
    0.1862   -1.3138    0.0000 C   0  0
    1.6379    1.1586    0.0000 C   0  0  2  0  0  0
    2.4241    0.1241    0.0000 O   0  0
    1.6379    1.9931    0.0000 O   0  0
   -1.2483   -1.3103    0.0000 C   0  0
   -1.9621   -0.0655    0.0000 C   0  0  1  0  0  0
    2.3483    1.5828    0.0000 C   0  0
   -1.9621   -0.8931    0.0000 C   0  0
   -1.4172   -2.1172    0.0000 C   0  0
   -2.6759    0.3483    0.0000 O   0  0
    2.3448    2.4103    0.0000 C   0  0
    3.1483    1.3690    0.0000 C   0  0
   -2.5759   -1.4483    0.0000 C   0  0
   -2.2414   -2.2034    0.0000 O   0  0
   -3.3862   -1.2759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  9 16  1  6
 10 17  1  0
 11 18  1  0
 14 19  1  1
 17 20  2  0
 17 21  1  0
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 25 27  2  0
  3  5  1  1
  6  8  1  1
  9 14  1  0
 10 13  1  1
 14 16  1  0
 18 20  1  0
 25 26  1  0
M  END
> <Source_Id>
C09202

> <Synonyms>
Tripdiolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tripdiolide

> <Canonical_Smiles>
CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)C[C@H](O)C6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O

> <MMDid>
6204

> <Molecular_Formula>
C20H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.152205

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   15.7656  -13.6179    0.0000 O   0  0
   16.3876  -13.1425    0.0000 C   0  0
   15.7529  -14.4073    0.0000 C   0  0  1  0  0  0
   16.3624  -14.9068    0.0000 C   0  0  2  0  0  0
   17.1323  -14.7407    0.0000 C   0  0
   14.2584  -15.1500    0.0000 C   0  0
   14.2584  -15.9333    0.0000 C   0  0
   14.9371  -16.3292    0.0000 C   0  0
   14.9371  -14.7584    0.0000 C   0  0
   15.6157  -15.1500    0.0000 C   0  0
   15.6166  -15.9339    0.0000 C   0  0
   16.3646  -16.1799    0.0000 N   0  0
   16.8282  -15.5447    0.0000 C   0  0
   13.5792  -16.3292    0.0000 O   0  0
   12.9000  -15.9333    0.0000 C   0  0
   16.3625  -16.9583    0.0000 O   0  0
   17.0417  -17.3500    0.0000 C   0  0
   17.6125  -15.5416    0.0000 O   0  0
   17.1569  -13.3277    0.0000 C   0  0  2  0  0  0
   17.4821  -14.0383    0.0000 C   0  0  1  0  0  0
   18.2630  -13.9486    0.0000 N   0  0
   18.4184  -13.1774    0.0000 C   0  0  1  0  0  0
   17.7321  -12.7924    0.0000 C   0  0  2  0  0  0
   18.9667  -12.6167    0.0000 C   0  0
   19.7250  -12.8209    0.0000 C   0  0
   17.7250  -13.5791    0.0000 C   0  0
 12 13  1  0
  4 13  1  1
  4 10  1  6
  1  3  1  0
  7 14  1  0
  1  2  1  0
 14 15  1  0
  3  4  1  0
 12 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 13 18  2  0
  8 11  1  0
 10  9  1  0
  9  6  2  0
 19  2  1  1
 20  5  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  4  5  1  0
 22 24  1  1
 24 25  1  0
 10 11  2  0
 23 26  1  1
  3 26  1  1
 11 12  1  0
M  END
> <Source_Id>
C09203

> <Synonyms>
Gelsemicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gelsemicine

> <Canonical_Smiles>
CC[C@H]1N[C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c5cc(OC)ccc35

> <MMDid>
6205

> <Molecular_Formula>
C20H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.189258

$$$$

  SciTegic01210910582D

 26 32  0  0  0  0            999 V2000
    0.0931    0.3655    0.0000 C   0  0  1  0  0  0
    0.8069   -0.0517    0.0000 C   0  0  1  0  0  0
    0.1000    1.1931    0.0000 C   0  0  1  0  0  0
   -0.6241   -0.0448    0.0000 C   0  0  2  0  0  0
   -0.6207    0.7862    0.0000 O   0  0
    0.8069   -0.8793    0.0000 C   0  0  1  0  0  0
    1.5276    0.3552    0.0000 C   0  0  1  0  0  0
    1.5207   -0.4655    0.0000 O   0  0
    0.8207    1.6035    0.0000 C   0  0  1  0  0  0
   -0.6310   -0.8724    0.0000 C   0  0  1  0  0  0
   -1.3414    0.3690    0.0000 C   0  0
    0.0862   -0.4621    0.0000 C   0  0
    0.0862   -1.2931    0.0000 C   0  0
    1.5345    1.1828    0.0000 C   0  0  2  0  0  0
    2.3241    0.1448    0.0000 O   0  0
    1.5379    2.0103    0.0000 O   0  0
   -1.3483   -1.2931    0.0000 C   0  0
   -2.0586   -0.0448    0.0000 C   0  0
    2.2517    1.6069    0.0000 C   0  0
   -2.0586   -0.8724    0.0000 C   0  0
   -1.5241   -2.1000    0.0000 C   0  0
    2.2448    2.4345    0.0000 C   0  0
    2.9655    1.1897    0.0000 C   0  0
   -2.6759   -1.4241    0.0000 C   0  0
   -2.3448   -2.1828    0.0000 O   0  0
   -3.4862   -1.2483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  9 16  1  6
 10 17  1  0
 11 18  1  0
 14 19  1  1
 17 20  2  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 24 26  2  0
  3  5  1  1
  6  8  1  1
  9 14  1  0
 10 13  1  1
 14 16  1  0
 18 20  1  0
 24 25  1  0
M  END
> <Source_Id>
C09204

> <Synonyms>
Triptolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triptolide

> <Canonical_Smiles>
CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O

> <MMDid>
6206

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
    1.3172   -0.3310    0.0000 C   0  0  2  0  0  0
    2.0690   -0.6862    0.0000 O   0  0
    1.1241    0.4759    0.0000 C   0  0  1  0  0  0
    0.5931   -0.7414    0.0000 C   0  0
    1.3103   -1.1586    0.0000 C   0  0
    2.8103   -0.3138    0.0000 C   0  0
    1.6310    1.1241    0.0000 C   0  0
    0.3138    0.6552    0.0000 O   0  0
   -0.1207   -0.3207    0.0000 C   0  0
    2.9897    0.4966    0.0000 C   0  0
    2.4621    1.1310    0.0000 C   0  0
   -0.8414   -0.7276    0.0000 C   0  0
    3.7931    0.6931    0.0000 C   0  0
   -1.5517   -0.3069    0.0000 C   0  0  2  0  0  0
    4.0207    1.4897    0.0000 C   0  0
   -2.2690   -0.7138    0.0000 C   0  0
   -1.5586    0.5207    0.0000 C   0  0
    4.8276    1.6862    0.0000 O   0  0
   -2.9828   -0.2931    0.0000 C   0  0
   -2.2759   -1.5448    0.0000 O   0  0
   -3.7034   -0.7034    0.0000 C   0  0
   -4.4138   -0.2828    0.0000 C   0  0
   -5.1345   -0.6897    0.0000 C   0  0
   -4.4069    0.5483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 10 11  1  0
M  END
> <Source_Id>
C09205

> <Synonyms>
Zoapatanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zoapatanol

> <Canonical_Smiles>
C[C@H](CCC[C@]1(C)OC\C(=C\CO)\CC[C@H]1O)C(=O)CC=C(C)C

> <MMDid>
6207

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    6.8599  -11.3198    0.0000 C   0  0
    6.8737  -10.4922    0.0000 C   0  0
    6.1392  -11.7302    0.0000 C   0  0
    7.5703  -11.7474    0.0000 O   0  0
    6.1565  -10.0715    0.0000 C   0  0
    7.5944  -10.0957    0.0000 C   0  0
    5.4289  -11.3060    0.0000 C   0  0
    8.2909  -11.3405    0.0000 C   0  0
    5.4392  -10.4750    0.0000 C   0  0
    8.3047  -10.5164    0.0000 C   0  0
    4.7772  -11.7405    0.0000 O   0  0
    9.0047  -11.7716    0.0000 O   0  0
    4.7289  -10.0543    0.0000 O   0  0
    3.9944  -12.1233    0.0000 C   0  0  2  0  0  0
    3.2840  -11.7095    0.0000 O   0  0
    3.9944  -12.9474    0.0000 C   0  0  1  0  0  0
    2.5668  -12.1233    0.0000 C   0  0  1  0  0  0
    3.2840  -13.3578    0.0000 C   0  0  2  0  0  0
    4.7116  -13.3578    0.0000 O   0  0
    2.5668  -12.9474    0.0000 C   0  0  2  0  0  0
    1.8530  -11.7095    0.0000 C   0  0
    3.2840  -14.1853    0.0000 O   0  0
    1.8530  -13.3612    0.0000 O   0  0
    1.1392  -12.1198    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 14 11  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
 21 24  1  0
  7  9  1  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C09206

> <Synonyms>
Cichoriin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cichoriin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6208

> <Molecular_Formula>
C15H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.079435

$$$$

  SciTegic01210910582D

 24 29  0  0  1  0            999 V2000
   15.5156  -12.9471    0.0000 O   0  0
   16.1584  -12.4508    0.0000 C   0  0
   15.5029  -13.7655    0.0000 C   0  0  1  0  0  0
   16.1374  -14.2817    0.0000 C   0  0  2  0  0  0
   13.9417  -14.5333    0.0000 C   0  0
   13.9417  -15.3500    0.0000 C   0  0
   14.6537  -15.7625    0.0000 C   0  0
   14.6537  -14.1291    0.0000 C   0  0
   15.3573  -14.5333    0.0000 C   0  0
   15.3582  -15.3506    0.0000 C   0  0
   16.1396  -15.6049    0.0000 N   0  0
   16.6157  -14.9447    0.0000 C   0  0
   16.9610  -12.6402    0.0000 C   0  0  2  0  0  0
   17.2974  -13.3805    0.0000 C   0  0  2  0  0  0
   16.9364  -14.1114    0.0000 C   0  0  1  0  0  0
   17.5132  -14.6857    0.0000 C   0  0  1  0  0  0
   18.2356  -14.3079    0.0000 C   0  0
   18.1022  -13.5045    0.0000 N   0  0
   17.0167  -15.6458    0.0000 O   0  0
   18.6792  -12.9208    0.0000 C   0  0
   16.2750  -13.8874    0.0000 C   0  0
   16.9125  -13.3292    0.0000 C   0  0
   17.5125  -15.4958    0.0000 C   0  0
   18.2166  -15.8958    0.0000 C   0  0
  4 12  1  1
  4  9  1  6
  1  3  1  0
 13 14  1  0
  1  2  1  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
  9  8  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 18  1  1
  8  5  2  0
 12 19  2  0
  3  4  1  0
 18 20  1  0
  4 15  1  0
  3 21  1  1
  2 13  1  0
 13 22  1  1
 21 22  1  0
 16 22  1  1
 16 23  1  0
  9 10  2  0
 23 24  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C09207

> <Synonyms>
Gelsemine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gelsemine

> <Canonical_Smiles>
CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]45C(=O)Nc6ccccc56

> <MMDid>
6209

> <Molecular_Formula>
C20H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.168128

$$$$

  SciTegic01210910582D

 48 57  0  0  1  0            999 V2000
   14.1463  -12.9458    0.0000 C   0  0
   14.7750  -13.4292    0.0000 C   0  0  2  0  0  0
   15.4787  -13.0208    0.0000 C   0  0
   15.4787  -12.2042    0.0000 C   0  0
   14.7750  -11.7958    0.0000 N   0  0
   14.7760  -10.9792    0.0000 C   0  0
   13.3546  -12.6083    0.0000 N   0  0
   14.0623  -12.2024    0.0000 C   0  0  1  0  0  0
   13.8976  -11.4030    0.0000 C   0  0
   13.0857  -11.3141    0.0000 C   0  0
   12.7517  -12.0584    0.0000 C   0  0
   14.0588  -13.8333    0.0000 C   0  0
   13.3505  -13.4250    0.0000 C   0  0
   12.6432  -13.8352    0.0000 C   0  0
   12.6443  -14.6538    0.0000 C   0  0
   13.3527  -15.0621    0.0000 C   0  0
   14.0599  -14.6519    0.0000 C   0  0
   11.9525  -12.2271    0.0000 O   0  0
   11.9366  -13.4279    0.0000 O   0  0
   13.6921  -13.1542    0.0000 O   0  0
   17.1727  -14.9306    0.0000 C   0  0
   17.1841  -14.1390    0.0000 C   0  0
   15.8500  -14.1844    0.0000 C   0  0
   15.8720  -14.9340    0.0000 C   0  0
   16.5322  -15.2899    0.0000 C   0  0
   16.4923  -13.7946    0.0000 C   0  0
   19.2629  -12.9669    0.0000 N   0  0
   19.2542  -13.7558    0.0000 C   0  0  1  0  0  0
   19.2407  -15.3444    0.0000 C   0  0
   19.9285  -14.9560    0.0000 C   0  0
   19.9365  -14.1652    0.0000 C   0  0  1  0  0  0
   20.6334  -13.7777    0.0000 C   0  0
   20.6429  -12.9782    0.0000 C   0  0
   19.9555  -12.5742    0.0000 C   0  0
   18.5006  -12.7443    0.0000 C   0  0
   18.0910  -13.4153    0.0000 C   0  0
   19.2307  -14.5429    0.0000 O   0  0
   18.5614  -14.9464    0.0000 C   0  0  2  0  0  0
   18.5705  -14.1391    0.0000 C   0  0  2  0  0  0
   17.8645  -15.3424    0.0000 N   0  0
   17.8625  -16.1250    0.0000 C   0  0
   20.7084  -15.1916    0.0000 C   0  0
   20.0250  -15.5792    0.0000 C   0  0
   20.0208  -16.3666    0.0000 O   0  0
   16.5292  -16.0708    0.0000 O   0  0
   15.2375  -15.3167    0.0000 O   0  0
   15.8417  -16.4625    0.0000 C   0  0
   14.5853  -14.9576    0.0000 C   0  0
 11  7  1  0
  5  8  1  0
  5  6  1  0
  2 12  1  0
  7 13  1  0
  8  1  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2  1  1  1
 11 18  2  0
  2  3  1  0
 14 19  1  0
  3  4  1  0
  1 20  2  0
  4  5  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 22 26  1  0
 26 23  2  0
 39 28  1  0
 28 27  1  0
 38 29  1  1
 29 30  2  0
 30 31  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 27  1  0
 27 35  1  0
 35 36  1  0
 39 36  1  6
 28 37  1  1
 38 39  1  0
 21 40  1  0
 40 38  1  0
 39 22  1  0
 40 41  1  0
 43 42  1  0
 31 42  1  1
 37 43  1  0
 43 44  2  0
 23  2  1  0
 21 22  2  0
 25 45  1  0
 24 46  1  0
 45 47  1  0
 10 11  1  0
 46 48  1  0
M  END
> <Source_Id>
C09208

> <Synonyms>
Haplophytine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haplophytine

> <Canonical_Smiles>
COc1c(OC)c(cc2c1N(C)[C@@H]3C=C[C@@]45CCCN6CC[C@@]23[C@@]46OC(=O)C5)[C@@]78CCN(C)[C@]9(CCC(=O)N9c%10c(O)cccc7%10)C8=O

> <MMDid>
6210

> <Molecular_Formula>
C37H40N4O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.289701

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   16.5079  -13.4370    0.0000 C   0  0
   15.7283  -13.7043    0.0000 C   0  0
   17.0114  -14.0960    0.0000 C   0  0
   16.8278  -12.6770    0.0000 C   0  0
   15.7438  -14.5326    0.0000 C   0  0
   15.0112  -13.2968    0.0000 C   0  0
   16.5344  -14.7693    0.0000 N   0  0
   17.8314  -13.9908    0.0000 C   0  0
   17.6478  -12.5712    0.0000 C   0  0
   15.0355  -14.9568    0.0000 C   0  0
   14.2959  -13.7253    0.0000 C   0  0
   18.1513  -13.2302    0.0000 N   0  0
   18.3308  -14.6532    0.0000 C   0  0
   14.3081  -14.5536    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
  8 13  1  0
 10 14  2  0
  5  7  1  0
  9 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C09209
C09209

> <Synonyms>
Harman
Harman

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Harman

> <Canonical_Smiles>
Cc1nccc2c3ccccc3[nH]c12

> <MMDid>
6211

> <Molecular_Formula>
C12H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.084398

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    3.8459  -10.3875    0.0000 C   0  0
    4.5621   -9.9750    0.0000 C   0  0
    5.2741  -10.3875    0.0000 C   0  0
    5.2705  -11.2125    0.0000 C   0  0
    5.9832  -11.6280    0.0000 O   0  0
    6.6995  -11.2186    0.0000 C   0  0
    6.7030  -10.3936    0.0000 C   0  0
    5.9903   -9.9781    0.0000 C   0  0
    7.4122  -11.6341    0.0000 O   0  0
    4.5621  -11.6250    0.0000 C   0  0
    3.8456  -11.2095    0.0000 C   0  0
    3.2291  -11.7625    0.0000 O   0  0
    3.5646  -12.5197    0.0000 C   0  0  2  0  0  0
    4.3883  -12.4347    0.0000 C   0  0
    3.5565  -13.3046    0.0000 C   0  0
    2.8379  -13.7098    0.0000 C   0  0
    4.2668  -13.7243    0.0000 C   0  0
    3.5577  -14.1871    0.0000 O   0  0
  1 11  1  0
  6  9  2  0
 10  4  1  0
  3  2  1  0
  2  1  2  0
  3  4  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  4  5  1  0
  5  6  1  0
 13 15  1  6
  6  7  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  8  3  1  0
 15 18  1  0
M  END
> <Source_Id>
C09210

> <Synonyms>
Columbianetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Columbianetin

> <Canonical_Smiles>
CC(C)(O)[C@H]1Cc2c(O1)ccc3C=CC(=O)Oc23

> <MMDid>
6212

> <Molecular_Formula>
C14H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.08921

$$$$

  SciTegic01210910582D

 39 47  0  0  1  0            999 V2000
    4.7497   -9.4924    0.0000 N   0  0
    4.2506  -10.1377    0.0000 C   0  0
    4.7068  -10.8112    0.0000 C   0  0
    5.5155   -9.7697    0.0000 C   0  0  2  0  0  0
    5.4884  -10.5835    0.0000 C   0  0  1  0  0  0
    6.3025   -9.5482    0.0000 N   0  0
    6.7546  -10.2266    0.0000 C   0  0
    6.2534  -10.8611    0.0000 C   0  0
    6.5547  -11.6175    0.0000 C   0  0
    7.3573  -11.7311    0.0000 C   0  0
    7.8585  -11.0967    0.0000 C   0  0
    7.5571  -10.3403    0.0000 C   0  0
    4.7663   -8.6764    0.0000 C   0  0
    2.7580  -12.4627    0.0000 N   0  0
    2.7553  -13.2777    0.0000 C   0  0
    3.5325  -13.5258    0.0000 C   0  0
    3.5324  -12.2064    0.0000 C   0  0  2  0  0  0
    4.0073  -12.8690    0.0000 C   0  0  1  0  0  0
    4.0129  -11.5520    0.0000 N   0  0
    4.7856  -11.8067    0.0000 C   0  0
    4.7813  -12.6177    0.0000 C   0  0
    5.4839  -13.0248    0.0000 C   0  0
    6.1868  -12.6252    0.0000 C   0  0
    6.1911  -11.8142    0.0000 C   0  0
    5.4926  -11.4028    0.0000 C   0  0
    6.1002  -14.5233    0.0000 N   0  0
    6.0988  -13.7083    0.0000 C   0  0
    5.3257  -13.4602    0.0000 C   0  0
    5.3258  -14.7754    0.0000 C   0  0  1  0  0  0
    4.8509  -14.1170    0.0000 C   0  0  1  0  0  0
    4.8453  -15.4340    0.0000 N   0  0
    4.0726  -15.1793    0.0000 C   0  0
    4.0769  -14.3683    0.0000 C   0  0
    3.3743  -13.9570    0.0000 C   0  0
    2.6714  -14.3608    0.0000 C   0  0
    2.6671  -15.1718    0.0000 C   0  0
    3.3656  -15.5790    0.0000 C   0  0
    2.2660  -11.8072    0.0000 C   0  0
    6.5796  -15.1828    0.0000 C   0  0
 17 19  1  1
  1  2  1  0
  4  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
 12  7  1  0
  5  8  1  0
 29 26  1  0
 26 27  1  0
 27 28  1  0
 30 28  1  6
  1 13  1  0
  7  6  1  0
  4  6  1  1
 29 30  1  0
 30 33  1  0
 32 31  1  0
 29 31  1  6
  2  3  1  0
 17 14  1  0
 14 15  1  0
 15 16  1  0
 18 16  1  1
  5  3  1  1
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 18 30  1  0
 14 38  1  0
  4  1  1  0
 26 39  1  0
 17 18  1  0
 18 21  1  0
 25  5  1  0
 20 19  1  0
M  END
> <Source_Id>
C09211

> <Synonyms>
Hodgkinsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hodgkinsine

> <Canonical_Smiles>
CN1CC[C@]2([C@@H]1Nc3ccccc23)c4cccc5c4N[C@@H]6N(C)CC[C@]56[C@@]78CCN(C)[C@@H]7Nc9ccccc89

> <MMDid>
6213

> <Molecular_Formula>
C33H38N6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.315794

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    5.8000  -11.8986    0.0000 C   0  0
    5.2655  -12.5641    0.0000 N   0  0
    5.3379  -11.1883    0.0000 C   0  0
    6.6103  -11.9055    0.0000 C   0  0
    4.5138  -12.2158    0.0000 C   0  0
    5.7897  -13.2986    0.0000 C   0  0
    4.5138  -11.4055    0.0000 C   0  0
    5.8069  -10.4917    0.0000 C   0  0
    7.0069  -12.6089    0.0000 C   0  0
    7.0207  -11.2055    0.0000 N   0  0
    3.8172  -12.6193    0.0000 C   0  0
    6.5966  -13.3055    0.0000 C   0  0
    5.3517  -14.0296    0.0000 O   0  0
    3.8172  -10.9986    0.0000 C   0  0
    6.6207  -10.5020    0.0000 C   0  0
    3.1103  -12.2158    0.0000 C   0  0
    3.1138  -11.4055    0.0000 C   0  0
    3.8125  -10.1708    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 11 16  2  0
 14 17  2  0
  5  7  2  0
  9 12  2  0
 10 15  1  0
 16 17  1  0
 14 18  1  0
M  END
> <Source_Id>
C09212

> <Synonyms>
11-Hydroxycanthin-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Hydroxycanthin-6-one

> <Canonical_Smiles>
Oc1cccc2c1c3ccnc4C=CC(=O)n2c34

> <MMDid>
6214

> <Molecular_Formula>
C14H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.058578

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    3.6685  -13.1030    0.0000 C   0  0
    4.4616  -12.8444    0.0000 C   0  0
    3.6651  -13.9341    0.0000 C   0  0
    2.9513  -12.6858    0.0000 C   0  0
    4.4582  -12.0168    0.0000 C   0  0
    4.9444  -13.5203    0.0000 C   0  0
    4.4547  -14.1927    0.0000 N   0  0
    2.9513  -14.3444    0.0000 C   0  0
    2.2306  -13.1030    0.0000 C   0  0
    5.1720  -11.6065    0.0000 C   0  0  2  0  0  0
    2.2306  -13.9306    0.0000 C   0  0
    5.8858  -12.0134    0.0000 N   0  3
    5.1720  -10.7823    0.0000 C   0  0
    6.6030  -11.6030    0.0000 C   0  0
    5.8823  -12.8444    0.0000 C   0  0
    6.6030  -12.4306    0.0000 C   0  0
    4.4513  -10.3651    0.0000 O   0  0
    5.8858  -10.3651    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 10 13  1  1
 12 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
  6  7  1  0
  9 11  1  0
M  CHG  2  12   1  18  -1
M  END
> <Source_Id>
C09213

> <Synonyms>
Hypaphorine
 Lenticin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hypaphorine

> <Canonical_Smiles>
C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]

> <MMDid>
6215

> <Molecular_Formula>
C14H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.136828

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    5.2498  -12.8077    0.0000 C   0  0  1  0  0  0
    5.6826  -12.2281    0.0000 C   0  0  2  0  0  0
    5.8298  -13.2707    0.0000 C   0  0
    6.3553  -12.6585    0.0000 C   0  0  2  0  0  0
    6.8332  -12.1528    0.0000 C   0  0  2  0  0  0
    7.4542  -12.6268    0.0000 C   0  0
    7.0694  -11.3553    0.0000 C   0  0
    3.4320  -12.3848    0.0000 C   0  0
    4.1121  -13.3385    0.0000 N   0  0
    3.4328  -13.1048    0.0000 C   0  0
    2.8052  -12.0252    0.0000 C   0  0
    2.8052  -13.4727    0.0000 C   0  0
    2.1878  -12.3848    0.0000 C   0  0
    2.1878  -13.1048    0.0000 C   0  0
    4.5323  -12.7597    0.0000 C   0  0
    4.1246  -12.1743    0.0000 C   0  0
    4.3246  -11.4796    0.0000 C   0  0
    4.9894  -11.2075    0.0000 C   0  0
    5.6159  -11.5540    0.0000 N   0  0
    6.1333  -10.5834    0.0000 C   0  0
    7.8805  -11.1650    0.0000 C   0  0
    1.5667  -12.0292    0.0000 O   0  0
    0.9458  -12.3833    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  2  5  1  0
 16  8  1  0
 15  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 10  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 15  1  1  0
 17 18  1  0
 18 19  1  0
  2 19  1  1
 19 20  1  1
  4 20  1  1
  4  6  1  0
  7 21  1  0
  5  7  1  1
  3  4  1  0
 13 22  1  0
  5  6  1  0
 22 23  1  0
M  END
> <Source_Id>
C09214

> <Synonyms>
Ibogaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ibogaine

> <Canonical_Smiles>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CCc4c3[nH]c5ccc(OC)cc45)C2

> <MMDid>
6216

> <Molecular_Formula>
C20H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.204513

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
    4.3873  -12.7993    0.0000 C   0  0  1  0  0  0
    4.8118  -12.2281    0.0000 C   0  0  2  0  0  0
    4.9590  -13.2623    0.0000 C   0  0
    5.4761  -12.6501    0.0000 C   0  0  2  0  0  0
    5.9540  -12.1528    0.0000 C   0  0  2  0  0  0
    6.5667  -12.6184    0.0000 C   0  0
    6.1902  -11.3637    0.0000 C   0  0
    2.5862  -12.3848    0.0000 C   0  0
    3.2579  -13.3301    0.0000 N   0  0
    2.5870  -13.0964    0.0000 C   0  0
    1.9677  -12.0252    0.0000 C   0  0
    1.9677  -13.4561    0.0000 C   0  0
    1.3503  -12.3848    0.0000 C   0  0
    1.3503  -13.0964    0.0000 C   0  0
    3.6781  -12.7513    0.0000 C   0  0
    3.2704  -12.1743    0.0000 C   0  0
    3.4704  -11.4880    0.0000 C   0  0
    4.1269  -11.2159    0.0000 C   0  0
    4.7451  -11.5624    0.0000 N   0  0
    5.2625  -10.6000    0.0000 C   0  0
    6.9930  -11.1734    0.0000 C   0  0
  3  4  1  0
  5  6  1  0
  1  2  1  0
  1  3  1  1
  2  5  1  0
 16  8  1  0
 15  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 10  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 15  1  1  0
 17 18  1  0
 18 19  1  0
  2 19  1  1
 19 20  1  1
  4 20  1  1
  4  6  1  0
  7 21  1  0
  5  7  1  1
M  END
> <Source_Id>
C09215

> <Synonyms>
Ibogamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ibogamine

> <Canonical_Smiles>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CCc4c3[nH]c5ccccc45)C2

> <MMDid>
6217

> <Molecular_Formula>
C19H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.193948

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -1.7862   -0.3690    0.0000 C   0  0
   -1.7931    0.4552    0.0000 C   0  0
   -1.0690   -0.7828    0.0000 C   0  0
   -2.5000   -0.7966    0.0000 C   0  0
   -1.0793    0.8690    0.0000 O   0  0
   -2.5172    0.8621    0.0000 C   0  0
   -0.3552   -0.3621    0.0000 C   0  0
   -3.2207   -0.3897    0.0000 C   0  0
   -0.3621    0.4621    0.0000 C   0  0
   -3.2310    0.4414    0.0000 C   0  0
    0.3586   -0.7759    0.0000 O   0  0
   -3.9345   -0.8138    0.0000 O   0  0
    0.3517    0.8793    0.0000 O   0  0
   -3.9517    0.8448    0.0000 O   0  0
    1.0759   -0.3552    0.0000 C   0  0
   -4.6586   -0.4069    0.0000 C   0  0
    1.7966   -0.7690    0.0000 C   0  0
    1.0724    0.4724    0.0000 C   0  0
    2.5069   -0.3448    0.0000 C   0  0
    1.7862    0.8897    0.0000 C   0  0
    2.5069    0.4828    0.0000 C   0  0
    3.2241   -0.7621    0.0000 O   0  0
    3.2241    0.8931    0.0000 C   0  0
    3.9414   -0.3448    0.0000 C   0  0
    3.9414    0.4828    0.0000 C   0  0
    4.6621   -0.7621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
  7  9  1  0
  8 10  1  0
 20 21  1  0
 24 25  1  0
M  END
> <Source_Id>
C09216

> <Synonyms>
Daphnoretin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daphnoretin

> <Canonical_Smiles>
COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O

> <MMDid>
6218

> <Molecular_Formula>
C19H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.058305

$$$$

  SciTegic01210910582D

 24 29  0  0  1  0            999 V2000
    4.1182  -12.4156    0.0000 C   0  0  1  0  0  0
    4.5115  -12.9804    0.0000 C   0  0  2  0  0  0
    3.4529  -12.6264    0.0000 C   0  0
    4.1113  -10.7661    0.0000 C   0  0  1  0  0  0
    4.4013  -11.7916    0.0000 C   0  0
    5.1473  -12.8330    0.0000 C   0  0  1  0  0  0
    4.1079  -13.5342    0.0000 N   0  0
    3.4536  -13.3171    0.0000 C   0  0
    2.8592  -12.2709    0.0000 C   0  0
    6.0853  -10.7661    0.0000 C   0  0
    3.6836  -10.2226    0.0000 O   0  0
    5.0935  -11.7248    0.0000 C   0  0  1  0  0  0
    5.4909  -12.2855    0.0000 N   0  0
    5.6914  -13.1402    0.0000 C   0  0
    4.3214  -14.1912    0.0000 C   0  0
    2.8592  -13.6643    0.0000 C   0  0
    2.2544  -12.6264    0.0000 C   0  0
    6.0819  -12.5926    0.0000 C   0  0  2  0  0  0
    6.4428  -12.1346    0.0000 C   0  0  2  0  0  0
    2.2544  -13.3171    0.0000 C   0  0
    6.9862  -12.4859    0.0000 C   0  0  2  0  0  0
    6.5792  -11.4610    0.0000 O   0  0
    7.6647  -12.6352    0.0000 C   0  0
    7.8720  -13.3041    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  8 16  1  0
  9 17  2  0
 18 10  1  1
 13 19  1  0
 16 20  2  0
 18 21  1  0
 19 22  1  1
 21 23  1  6
 23 24  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 18  1  0
 17 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C09217

> <Synonyms>
Isoajmaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoajmaline

> <Canonical_Smiles>
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]46C[C@@H](C2[C@H]6O)N3[C@H]1O

> <MMDid>
6219

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910582D

 59 67  0  0  1  0            999 V2000
   32.1274  -20.5383    0.0000 C   0  0  1  0  0  0
   33.2170  -19.8573    0.0000 C   0  0  2  0  0  0
   32.1274  -21.7641    0.0000 C   0  0  2  0  0  0
   31.3102  -19.4487    0.0000 C   0  0
   34.3066  -20.5383    0.0000 C   0  0  2  0  0  0
   33.2170  -18.5634    0.0000 N   0  0
   33.2170  -22.4451    0.0000 C   0  0  2  0  0  0
   31.0378  -22.4451    0.0000 N   0  0
   29.9481  -21.7641    0.0000 C   0  0
   31.9231  -18.5634    0.0000 C   0  0
   34.3066  -21.7641    0.0000 C   0  0  2  0  0  0
   35.4643  -19.8573    0.0000 C   0  0
   35.3962  -21.1512    0.0000 C   0  0
   34.3066  -17.9504    0.0000 C   0  0
   34.1023  -23.5347    0.0000 C   0  0
   32.7403  -24.2838    0.0000 O   0  0
   31.0378  -23.7390    0.0000 C   0  0
   37.5755  -23.0580    0.0000 O   0  0
   35.4643  -18.5634    0.0000 C   0  0
   36.4858  -20.5383    0.0000 C   0  0
   34.1023  -24.8286    0.0000 O   0  0
   35.3962  -23.0580    0.0000 O   0  0
   35.2600  -25.5097    0.0000 C   0  0
   39.9590  -23.0580    0.0000 C   0  0
   38.7332  -22.3770    0.0000 C   0  0
   38.7332  -21.0150    0.0000 O   0  0
   29.9481  -20.5383    0.0000 C   0  0
   28.8585  -19.9254    0.0000 C   0  0
   28.8585  -22.4451    0.0000 C   0  0
   27.7689  -20.5383    0.0000 C   0  0
   27.7689  -21.8322    0.0000 C   0  0
   24.7725  -18.4272    0.0000 C   0  0  2  0  0  0
   26.6793  -22.4451    0.0000 O   0  0
   23.6828  -17.6780    0.0000 C   0  0
   25.9983  -17.6780    0.0000 C   0  0
   24.4320  -19.6530    0.0000 C   0  0
   25.5897  -21.8322    0.0000 C   0  0
   23.6828  -16.3160    0.0000 C   0  0
   22.5932  -18.2909    0.0000 N   0  0
   25.9983  -16.4522    0.0000 C   0  0  2  0  0  0
   23.0018  -20.1297    0.0000 O   0  0
   25.2492  -20.6745    0.0000 O   0  0
   21.4355  -16.3160    0.0000 C   0  0
   22.9337  -15.2264    0.0000 C   0  0
   21.4355  -17.6780    0.0000 C   0  0
   24.9087  -15.8393    0.0000 C   0  0
   22.1846  -21.4917    0.0000 C   0  0
   20.2778  -15.7031    0.0000 C   0  0
   23.6828  -14.2730    0.0000 C   0  0
   20.2778  -18.2909    0.0000 C   0  0
   24.9087  -14.6135    0.0000 N   0  0
   19.2563  -16.3160    0.0000 C   0  0
   19.2563  -17.6780    0.0000 C   0  0
   25.9983  -13.8644    0.0000 C   0  0
   27.0879  -14.4773    0.0000 C   0  0  1  0  0  0
   27.0879  -15.6350    0.0000 C   0  0
   28.3137  -13.7963    0.0000 O   0  0
   28.2674  -15.1583    0.0000 C   0  0
   28.2675  -16.5201    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  7 15  1  6
  7 16  1  1
  8 17  1  0
 11 18  1  1
 12 19  2  0
 13 20  1  0
 15 21  1  0
  6 10  1  0
  7 11  1  0
  8  9  1  0
 14 19  1  0
 15 22  2  0
 21 23  1  0
 24 25  1  0
 18 25  1  0
 25 26  2  0
 27 28  1  0
  9 29  1  0
 28 30  2  0
 29 31  2  0
 32 30  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  1  1
 33 37  1  0
 34 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  2  0
 38 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  6
 40 56  1  0
 41 47  1  0
 43 48  1  0
 44 49  1  0
 45 50  1  0
 51 46  1  6
 48 52  2  0
 50 53  2  0
 51 54  1  0
 30 31  1  0
 43 45  2  0
 49 51  1  0
 55 54  1  0
 52 53  1  0
 55 56  1  0
 55 57  1  6
 27  1  1  0
 27  9  2  0
 55 58  1  1
 58 59  1  0
M  END
> <Source_Id>
C09218

> <Synonyms>
Leurosidine
 Vinrosidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leurosidine

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1

> <MMDid>
6220

> <Molecular_Formula>
C46H58N4O9

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.420381

$$$$

  SciTegic01210910582D

 59 68  0  0  1  0            999 V2000
   24.5000  -19.6000    0.0000 C   0  0  1  0  0  0
   25.6200  -18.9000    0.0000 C   0  0  2  0  0  0
   24.5000  -20.8600    0.0000 C   0  0  2  0  0  0
   23.6600  -18.4800    0.0000 C   0  0
   26.7400  -19.6000    0.0000 C   0  0  2  0  0  0
   25.6200  -17.5700    0.0000 N   0  0
   25.6200  -21.5600    0.0000 C   0  0  2  0  0  0
   23.3800  -21.5600    0.0000 N   0  0
   22.2600  -20.8600    0.0000 C   0  0
   24.2900  -17.5700    0.0000 C   0  0
   26.7400  -20.8600    0.0000 C   0  0  2  0  0  0
   27.9300  -18.9000    0.0000 C   0  0
   27.8600  -20.2300    0.0000 C   0  0
   26.7400  -16.9400    0.0000 C   0  0
   26.5300  -22.6800    0.0000 C   0  0
   25.1300  -23.4500    0.0000 O   0  0
   23.3800  -22.8900    0.0000 C   0  0
   30.1000  -22.1900    0.0000 O   0  0
   27.9300  -17.5700    0.0000 C   0  0
   28.9800  -19.6000    0.0000 C   0  0
   26.5300  -24.0100    0.0000 O   0  0
   27.8600  -22.1900    0.0000 O   0  0
   27.7200  -24.7100    0.0000 C   0  0
   32.5500  -22.1900    0.0000 C   0  0
   31.2900  -21.4900    0.0000 C   0  0
   31.2900  -20.0900    0.0000 O   0  0
   22.2600  -19.6000    0.0000 C   0  0
   21.1400  -18.9700    0.0000 C   0  0
   21.1400  -21.5600    0.0000 C   0  0
   20.0200  -19.6000    0.0000 C   0  0
   20.0200  -20.9300    0.0000 C   0  0
   16.9400  -17.4300    0.0000 C   0  0  2  0  0  0
   18.9000  -21.5600    0.0000 O   0  0
   15.8200  -16.6600    0.0000 C   0  0
   18.2000  -16.6600    0.0000 C   0  0
   16.5900  -18.6900    0.0000 C   0  0
   17.7800  -20.9300    0.0000 C   0  0
   15.8200  -15.2600    0.0000 C   0  0
   14.7000  -17.2900    0.0000 N   0  0
   18.2000  -15.4000    0.0000 C   0  0  2  0  0  0
   15.1200  -19.1800    0.0000 O   0  0
   17.4300  -19.7400    0.0000 O   0  0
   13.5100  -15.2600    0.0000 C   0  0
   15.0500  -14.1400    0.0000 C   0  0
   13.5100  -16.6600    0.0000 C   0  0
   17.0800  -14.7700    0.0000 C   0  0
   14.2800  -20.5800    0.0000 C   0  0
   12.3200  -14.6300    0.0000 C   0  0
   15.8200  -13.1600    0.0000 C   0  0
   12.3200  -17.2900    0.0000 C   0  0
   17.0800  -13.5100    0.0000 N   0  0
   11.2700  -15.2600    0.0000 C   0  0
   11.2700  -16.6600    0.0000 C   0  0
   18.2000  -12.7400    0.0000 C   0  0
   19.3200  -13.3700    0.0000 C   0  0  1  0  0  0
   19.3200  -14.5600    0.0000 C   0  0  2  0  0  0
   20.3700  -13.9300    0.0000 O   0  0
   20.5800  -12.6700    0.0000 C   0  0
   21.7700  -13.3700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  7 15  1  6
  7 16  1  1
  8 17  1  0
 11 18  1  1
 12 19  2  0
 13 20  1  0
 15 21  1  0
  6 10  1  0
  7 11  1  0
  8  9  1  0
 14 19  1  0
 15 22  2  0
 21 23  1  0
 24 25  1  0
 18 25  1  0
 25 26  2  0
 27 28  1  0
  9 29  1  0
 28 30  2  0
 29 31  2  0
 32 30  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  1  1
 33 37  1  0
 34 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  2  0
 38 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  6
 40 56  1  0
 41 47  1  0
 43 48  1  0
 44 49  1  0
 45 50  1  0
 51 46  1  6
 48 52  2  0
 50 53  2  0
 51 54  1  0
 30 31  1  0
 43 45  2  0
 49 51  1  0
 55 54  1  0
 52 53  1  0
 55 56  1  0
 55 57  1  0
 56 57  1  6
 55 58  1  1
 58 59  1  0
 27  1  1  0
 27  9  2  0
M  END
> <Source_Id>
C09219

> <Synonyms>
Leurosine
 Vinleurosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leurosine

> <Canonical_Smiles>
CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C[C@H](C3)[C@H]1O2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]78[C@H]9%10)C(=O)OC

> <MMDid>
6221

> <Molecular_Formula>
C46H56N4O9

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.404731

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -1.1828   -0.0172    0.0000 C   0  0
   -0.3345   -0.0345    0.0000 C   0  0
   -1.6207    0.5724    0.0000 C   0  0
   -1.6241   -0.7448    0.0000 N   0  0
   -0.0069    0.7379    0.0000 C   0  0
    0.1724   -0.7000    0.0000 C   0  0
   -2.4000    0.3241    0.0000 C   0  0
   -1.2931    1.3069    0.0000 C   0  0
   -2.4069   -0.4897    0.0000 C   0  0
    0.8207    0.8414    0.0000 O   0  0
   -0.4862    1.3966    0.0000 C   0  0
    1.0000   -0.5931    0.0000 C   0  0
   -3.0966    0.7310    0.0000 C   0  0
   -3.1103   -0.8897    0.0000 C   0  0
    1.3241    0.1759    0.0000 C   0  0  3  0  0  0
   -0.1138    2.1621    0.0000 C   0  0
   -3.8034    0.3310    0.0000 C   0  0
   -3.8103   -0.4793    0.0000 C   0  0
    2.1724    0.1793    0.0000 C   0  0
    1.7483    0.9172    0.0000 C   0  0
    2.5966   -0.5586    0.0000 C   0  0
    3.4414   -0.5586    0.0000 C   0  0
    3.8690   -1.2931    0.0000 C   0  0
    4.7138   -1.2931    0.0000 C   0  0
    3.4379   -2.0241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 15 20  1  4
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  9  2  0
  8 11  2  0
 12 15  1  0
 17 18  1  0
M  END
> <Source_Id>
C09220

> <Synonyms>
Mahanimbine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mahanimbine

> <Canonical_Smiles>
CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C

> <MMDid>
6222

> <Molecular_Formula>
C23H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.193614

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    8.1838  -13.0248    0.0000 C   0  0
    8.1862  -12.2207    0.0000 C   0  0
    6.7997  -12.2165    0.0000 C   0  0
    6.7973  -13.0206    0.0000 C   0  0
    7.4914  -13.4269    0.0000 N   0  0
    2.6197   -9.8023    0.0000 C   0  0
    1.9197   -9.4023    0.0000 C   0  0
    1.2208   -9.8042    0.0000 C   0  0
    1.2219  -10.6102    0.0000 C   0  0
    2.6208  -10.6083    0.0000 C   0  0
    1.9156  -11.0106    0.0000 C   0  0
    6.0958  -11.0125    0.0000 C   0  0
    5.4000  -10.6083    0.0000 C   0  0
    4.7042  -11.0125    0.0000 C   0  0
    4.0083  -10.6083    0.0000 C   0  0
    3.3167  -11.0125    0.0000 C   0  0
    5.4042  -12.2208    0.0000 C   0  0
    5.4042  -13.0250    0.0000 C   0  0
    6.1037  -13.4250    0.0000 C   0  0
    6.1037  -11.8167    0.0000 C   0  0
    6.1000  -14.2250    0.0000 O   0  0
    4.7083  -13.4250    0.0000 O   0  0
    4.0125  -13.0250    0.0000 C   0  0
    6.7958  -14.6292    0.0000 C   0  0
    8.8792  -13.4208    0.0000 O   0  0
    8.7542  -11.6417    0.0000 O   0  0
  3  4  2  0
 13 14  1  0
  4  5  1  0
 14 15  1  0
  5  1  1  0
 15 16  1  0
 16 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  6  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
  3 20  1  0
 20 17  2  0
  2  3  1  0
 19 21  1  0
  9 11  2  0
 18 22  1  0
 11 10  1  0
 22 23  1  0
 20 12  1  0
  1  2  1  0
 21 24  1  0
  1 25  2  0
 12 13  1  0
  2 26  2  0
M  END
> <Source_Id>
C09221

> <Synonyms>
Melosatin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melosatin A

> <Canonical_Smiles>
COc1cc(CCCCCc2ccccc2)c3C(=O)C(=O)Nc3c1OC

> <MMDid>
6223

> <Molecular_Formula>
C21H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.162709

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    8.1838  -13.4707    0.0000 C   0  0
    8.1862  -12.6665    0.0000 C   0  0
    6.7997  -12.6623    0.0000 C   0  0
    6.7973  -13.4665    0.0000 C   0  0
    7.4914  -13.8769    0.0000 N   0  0
    2.6197  -10.2523    0.0000 C   0  0
    1.9197   -9.8481    0.0000 C   0  0
    1.2208  -10.2542    0.0000 C   0  0
    1.2219  -11.0602    0.0000 C   0  0
    2.6208  -11.0583    0.0000 C   0  0
    1.9156  -11.4564    0.0000 C   0  0
    6.0958  -11.4583    0.0000 C   0  0
    5.4000  -11.0583    0.0000 C   0  0
    4.7042  -11.4583    0.0000 C   0  0
    4.0083  -11.0583    0.0000 C   0  0
    3.3167  -11.4583    0.0000 C   0  0
    5.4042  -12.6667    0.0000 C   0  0
    5.4042  -13.4708    0.0000 C   0  0
    6.1037  -13.8750    0.0000 C   0  0
    6.1037  -12.2625    0.0000 C   0  0
    8.8792  -13.8708    0.0000 O   0  0
    8.7542  -12.0875    0.0000 O   0  0
 11 10  1  0
  1  2  1  0
 12 13  1  0
  3  4  2  0
 13 14  1  0
  4  5  1  0
 14 15  1  0
  5  1  1  0
 15 16  1  0
 16 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  6  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
  3 20  1  0
 20 17  2  0
 20 12  1  0
  2  3  1  0
  1 21  2  0
  9 11  2  0
  2 22  2  0
M  END
> <Source_Id>
C09222

> <Synonyms>
Melosatin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melosatin B

> <Canonical_Smiles>
O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O

> <MMDid>
6224

> <Molecular_Formula>
C19H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.141579

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    4.4457  -13.1159    0.0000 C   0  0  2  0  0  0
    4.4457  -13.9470    0.0000 C   0  0  1  0  0  0
    4.4353  -12.2884    0.0000 C   0  0
    5.2319  -12.8608    0.0000 C   0  0
    3.7284  -12.7056    0.0000 C   0  0
    5.2353  -14.2022    0.0000 N   0  0
    3.7284  -14.3642    0.0000 C   0  0
    5.1526  -11.8642    0.0000 C   0  0
    3.7147  -11.8815    0.0000 C   0  0
    5.7181  -13.5332    0.0000 C   0  0
    3.0078  -13.1159    0.0000 C   0  0
    5.6422  -14.9160    0.0000 C   0  0
    3.0078  -13.9470    0.0000 C   0  0
    5.1457  -11.0366    0.0000 C   0  0
    3.7078  -11.0539    0.0000 C   0  0
    2.2871  -14.3573    0.0000 O   0  0
    4.4216  -10.6297    0.0000 C   0  0
    5.8526  -10.6228    0.0000 O   0  0
    4.4147   -9.8056    0.0000 O   0  0
    6.5698  -11.0297    0.0000 C   0  0
    5.1319   -9.3849    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
  6 10  1  0
 11 13  1  0
 15 17  1  0
M  END
> <Source_Id>
C09223

> <Synonyms>
Mesembrenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesembrenone

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@]23CCN(C)[C@H]2CC(=O)C=C3

> <MMDid>
6225

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    4.4457  -13.1159    0.0000 C   0  0  2  0  0  0
    4.4457  -13.9470    0.0000 C   0  0  1  0  0  0
    4.4353  -12.2884    0.0000 C   0  0
    5.2319  -12.8608    0.0000 C   0  0
    3.7284  -12.7056    0.0000 C   0  0
    5.2353  -14.2022    0.0000 N   0  0
    3.7284  -14.3642    0.0000 C   0  0
    5.1526  -11.8642    0.0000 C   0  0
    3.7147  -11.8815    0.0000 C   0  0
    5.7181  -13.5332    0.0000 C   0  0
    3.0078  -13.1159    0.0000 C   0  0
    5.6422  -14.9160    0.0000 C   0  0
    3.0078  -13.9470    0.0000 C   0  0
    5.1457  -11.0366    0.0000 C   0  0
    3.7078  -11.0539    0.0000 C   0  0
    2.2871  -14.3573    0.0000 O   0  0
    4.4216  -10.6297    0.0000 C   0  0
    5.8526  -10.6228    0.0000 O   0  0
    4.4147   -9.8056    0.0000 O   0  0
    6.5698  -11.0332    0.0000 C   0  0
    5.1319   -9.3849    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
  6 10  1  0
 11 13  1  0
 15 17  1  0
M  END
> <Source_Id>
C09224

> <Synonyms>
Mesembrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesembrine

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@]23CCN(C)[C@H]2CC(=O)CC3

> <MMDid>
6226

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    4.4422  -13.1159    0.0000 C   0  0  2  0  0  0
    4.4457  -13.9470    0.0000 C   0  0  1  0  0  0
    4.4353  -12.2884    0.0000 C   0  0
    5.2319  -12.8608    0.0000 C   0  0
    3.7284  -12.7056    0.0000 C   0  0
    5.2353  -14.2022    0.0000 N   0  0
    3.7284  -14.3642    0.0000 C   0  0
    5.1526  -11.8642    0.0000 C   0  0
    3.7147  -11.8815    0.0000 C   0  0
    5.7181  -13.5332    0.0000 C   0  0
    3.0078  -13.1159    0.0000 C   0  0
    5.6422  -14.9160    0.0000 C   0  0
    3.0078  -13.9470    0.0000 C   0  0  1  0  0  0
    5.1457  -11.0366    0.0000 C   0  0
    3.7078  -11.0539    0.0000 C   0  0
    2.2871  -14.3573    0.0000 O   0  0
    4.4216  -10.6297    0.0000 C   0  0
    5.8560  -10.6228    0.0000 O   0  0
    4.4147   -9.8056    0.0000 O   0  0
    6.5733  -11.0297    0.0000 C   0  0
    5.1319   -9.3849    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 13 16  1  6
 14 17  2  0
 14 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
  6 10  1  0
 11 13  1  0
 15 17  1  0
M  END
> <Source_Id>
C09225

> <Synonyms>
Mesembrinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesembrinol

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@@]23CC[C@@H](O)C[C@@H]2N(C)CC3

> <MMDid>
6227

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    2.9512  -12.1636    0.0000 N   0  0
    3.3845  -11.4381    0.0000 C   0  0
    0.7719  -11.1147    0.0000 C   0  0
    0.7730  -11.9230    0.0000 C   0  0
    1.4772  -12.3221    0.0000 C   0  0
    1.4750  -10.7096    0.0000 C   0  0
    2.1709  -11.1128    0.0000 C   0  0
    2.1720  -11.9211    0.0000 C   0  0
    3.2607  -10.1223    0.0000 C   0  0
    4.0635  -10.0276    0.0000 C   0  0
    2.9428  -10.8564    0.0000 C   0  0
    4.5427  -10.6785    0.0000 N   0  0
    4.2278  -11.4488    0.0000 C   0  0  1  0  0  0
    4.7361  -12.1057    0.0000 C   0  0
    5.5592  -11.9923    0.0000 C   0  0  1  0  0  0
    5.8741  -11.2262    0.0000 C   0  0  1  0  0  0
    5.3659  -10.5693    0.0000 C   0  0
    6.7086  -11.1121    0.0000 C   0  0
    7.0316  -10.3311    0.0000 C   0  0
    6.0731  -12.6565    0.0000 C   0  0
    6.9100  -12.5442    0.0000 C   0  0
    7.2205  -11.7591    0.0000 O   0  0
    8.0607  -11.6400    0.0000 C   0  0
    5.7601  -13.4383    0.0000 C   0  0
    4.9240  -13.5573    0.0000 O   0  0
    6.2783  -14.1068    0.0000 O   0  0
    5.9584  -14.8875    0.0000 C   0  0
    1.4667   -9.8625    0.0000 O   0  0
    2.1959   -9.4375    0.0000 C   0  0
  6  3  2  0
  7  8  2  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  1
 10  9  1  0
 18 19  1  0
  9 11  1  0
 15 20  1  1
 13  2  1  0
 20 21  2  0
 10 12  1  0
 21 22  1  0
  2  1  1  0
 22 23  1  0
  2 11  2  0
 20 24  1  0
 11  7  1  0
 24 25  2  0
  8  1  1  0
 24 26  1  0
  3  4  1  0
 26 27  1  0
  4  5  2  0
  6 28  1  0
  5  8  1  0
 28 29  1  0
  7  6  1  0
M  END
> <Source_Id>
C09226

> <Synonyms>
Mitragynine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mitragynine

> <Canonical_Smiles>
CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC)\C(=O)OC

> <MMDid>
6228

> <Molecular_Formula>
C23H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.220558

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   17.1037  -14.8041    0.0000 C   0  0
   17.1037  -13.1250    0.0000 C   0  0
   17.8282  -13.5459    0.0000 C   0  0  1  0  0  0
   17.8247  -14.3875    0.0000 C   0  0  1  0  0  0
   18.5415  -14.8072    0.0000 C   0  0
   19.2703  -14.3936    0.0000 C   0  0
   19.2738  -13.5520    0.0000 O   0  0
   18.5486  -13.1281    0.0000 C   0  0  1  0  0  0
   16.3750  -14.3875    0.0000 C   0  0  2  0  0  0
   16.3731  -13.5456    0.0000 N   0  0
   15.5751  -13.2882    0.0000 C   0  0
   15.0833  -13.9653    0.0000 C   0  0
   15.5783  -14.6444    0.0000 C   0  0  1  0  0  0
   13.3333  -14.9041    0.0000 C   0  0
   13.3333  -15.7417    0.0000 C   0  0
   14.0621  -16.1625    0.0000 C   0  0
   14.0621  -14.4875    0.0000 C   0  0
   14.7823  -14.9041    0.0000 C   0  0
   14.7832  -15.7423    0.0000 C   0  0
   15.5813  -16.0007    0.0000 N   0  0
   16.0698  -15.3239    0.0000 C   0  0
   18.5416  -12.2875    0.0000 C   0  0
   16.6625  -15.9084    0.0000 O   0  0
   18.5375  -15.6375    0.0000 C   0  0
   19.2625  -16.0583    0.0000 O   0  0
   19.2625  -16.8917    0.0000 C   0  0
   17.8167  -16.0541    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
 14 15  1  0
 15 16  2  0
 16 19  1  0
 18 17  1  0
 17 14  2  0
  7  8  1  0
  8  3  1  0
  9  1  1  1
  4  1  1  1
 18 19  2  0
 19 20  1  0
 20 21  1  0
 13 21  1  1
 13 18  1  6
  3  2  1  6
  8 22  1  6
  2 10  1  0
  9 10  1  0
 21 23  2  0
 10 11  1  0
 11 12  1  0
  5 24  1  0
 12 13  1  0
 24 25  1  0
 13  9  1  0
 25 26  1  0
  3  4  1  0
 24 27  2  0
M  END
> <Source_Id>
C09227

> <Synonyms>
Mitraphylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mitraphylline

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc5ccccc45

> <MMDid>
6229

> <Molecular_Formula>
C21H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.173608

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -0.1690    0.2966    0.0000 C   0  0
    0.2897   -0.3828    0.0000 C   0  0
   -0.9621    0.0655    0.0000 C   0  0
    0.1897    1.0379    0.0000 C   0  0
    1.1103   -0.3241    0.0000 C   0  0
   -0.2069   -1.0379    0.0000 N   0  0
   -0.9862   -0.7586    0.0000 C   0  0
   -1.6690    0.5000    0.0000 C   0  0
    1.0138    1.0966    0.0000 C   0  0
    1.4759    0.4172    0.0000 C   0  0
    1.5690   -1.0103    0.0000 O   0  0
   -1.7069   -1.1586    0.0000 C   0  0
   -2.4000    0.1000    0.0000 C   0  0
    1.4207    1.8172    0.0000 C   0  0
    1.2069   -1.7517    0.0000 C   0  0
   -2.4172   -0.7276    0.0000 C   0  0
    2.2483    1.8207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  2  0
  6  7  1  0
  9 10  1  0
 13 16  1  0
M  END
> <Source_Id>
C09228

> <Synonyms>
Murrayanine
 9H-Carbazole-3-carboxaldehyde, 1-methoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Murrayanine

> <Canonical_Smiles>
COc1cc(C=O)cc2c3ccccc3[nH]c12

> <MMDid>
6230

> <Molecular_Formula>
C14H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.078979

$$$$

  SciTegic01210910582D

 33 39  0  0  1  0            999 V2000
    3.3448  -11.0320    0.0000 C   0  0
    4.1586  -10.9148    0.0000 C   0  0  1  0  0  0
    2.8414  -10.3768    0.0000 C   0  0
    2.8828  -11.7113    0.0000 N   0  0
    4.4759  -10.1630    0.0000 N   0  0
    4.6552  -11.5734    0.0000 C   0  0
    2.0621  -10.6527    0.0000 C   0  0
    3.1586   -9.6148    0.0000 C   0  0
    2.0897  -11.4803    0.0000 C   0  0
    5.2897  -10.0561    0.0000 C   0  0
    3.9793   -9.5079    0.0000 C   0  0
    5.4690  -11.4699    0.0000 C   0  0  1  0  0  0
    1.3310  -10.2665    0.0000 C   0  0
    1.3966  -11.9251    0.0000 C   0  0
    5.7897  -10.7113    0.0000 C   0  0  1  0  0  0
    6.2069  -11.8389    0.0000 C   0  0
    0.6310  -10.7044    0.0000 C   0  0
    0.6621  -11.5355    0.0000 C   0  0
    6.6069  -10.6251    0.0000 C   0  0
    6.2552  -12.6596    0.0000 C   0  0  2  0  0  0
    6.9345   -9.8630    0.0000 C   0  0
    6.9966  -13.0286    0.0000 C   0  0
    5.5655  -13.1182    0.0000 N   0  0
    7.0483  -13.8527    0.0000 C   0  0
    7.7655  -12.7251    0.0000 N   0  0
    5.6172  -13.9458    0.0000 C   0  0
    7.8483  -14.0561    0.0000 C   0  0
    6.3621  -14.3148    0.0000 C   0  0
    8.2931  -13.3596    0.0000 C   0  0
    8.2276  -14.7837    0.0000 C   0  0
    9.1138  -13.3975    0.0000 C   0  0
    9.0517  -14.8217    0.0000 C   0  0
    9.4931  -14.1286    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  1
 13 17  2  0
 14 18  2  0
 15 19  1  6
 20 16  1  6
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
  7  9  2  0
  8 11  1  0
 12 15  1  0
 17 18  1  0
 26 28  1  0
 27 29  2  0
 32 33  1  0
M  END
> <Source_Id>
C09229

> <Synonyms>
Ochrolifuanine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ochrolifuanine A

> <Canonical_Smiles>
CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]5NCCc6c5[nH]c7ccccc67

> <MMDid>
6231

> <Molecular_Formula>
C29H34N4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.278346

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   -0.4069   -0.0345    0.0000 C   0  0
    0.0759   -0.7000    0.0000 C   0  0
   -1.1931   -0.2966    0.0000 C   0  0
   -0.0759    0.7207    0.0000 C   0  0
    0.8966   -0.6138    0.0000 C   0  0
   -0.4000   -1.3724    0.0000 N   0  0
   -1.1862   -1.1241    0.0000 C   0  0
   -1.9138    0.1103    0.0000 C   0  0
    0.7448    0.8069    0.0000 C   0  0
    1.2310    0.1414    0.0000 C   0  0
    1.3759   -1.2828    0.0000 C   0  0
   -1.8931   -1.5483    0.0000 C   0  0
   -2.6276   -0.3138    0.0000 C   0  0
    1.0759    1.5586    0.0000 C   0  0
    2.0483    0.2276    0.0000 C   0  0
   -2.6172   -1.1448    0.0000 C   0  0
    1.8931    1.6448    0.0000 N   0  0
    0.6000    2.2379    0.0000 C   0  0
    2.3793    0.9793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
  6  7  1  0
  9 10  1  0
 13 16  1  0
 17 19  1  0
M  END
> <Source_Id>
C09230

> <Synonyms>
Olivacine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Olivacine

> <Canonical_Smiles>
Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12

> <MMDid>
6232

> <Molecular_Formula>
C17H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.115698

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   -0.1138    0.3897    0.0000 C   0  0
   -0.6000    1.0586    0.0000 C   0  0
    0.7069    0.4759    0.0000 C   0  0
   -0.5931   -0.2793    0.0000 N   0  0
   -1.3862    0.8000    0.0000 C   0  0
   -0.2586    1.8103    0.0000 C   0  0
    1.1862   -0.1966    0.0000 C   0  0
    1.0379    1.2276    0.0000 N   0  0
   -1.3828   -0.0241    0.0000 C   0  0
   -2.1000    1.2069    0.0000 C   0  0
    0.5586    1.8966    0.0000 C   0  0
    0.9241   -0.9793    0.0000 O   0  0
    2.0138   -0.2069    0.0000 C   0  0
   -2.0862   -0.4517    0.0000 C   0  0
   -2.8172    0.7862    0.0000 C   0  0
    1.5897   -1.4690    0.0000 C   0  0
    2.2586   -0.9931    0.0000 C   0  0
   -2.8103   -0.0414    0.0000 C   0  0
    1.5793   -2.2931    0.0000 C   0  0
    2.2862   -2.7172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 16 19  1  0
 19 20  1  0
  5  9  2  0
  8 11  1  0
 15 18  1  0
 16 17  2  0
M  END
> <Source_Id>
C09231

> <Synonyms>
Perlolyrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Perlolyrine

> <Canonical_Smiles>
OCc1oc(cc1)c2nccc3c4ccccc4[nH]c23

> <MMDid>
6233

> <Molecular_Formula>
C16H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.089878

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    6.1760  -11.6872    0.0000 C   0  0
    6.9725  -11.4561    0.0000 C   0  0  1  0  0  0
    6.1518  -12.5113    0.0000 C   0  0
    5.4691  -11.2561    0.0000 C   0  0
    7.4311  -12.1389    0.0000 C   0  0  1  0  0  0
    7.4760  -10.8079    0.0000 C   0  0
    6.5484  -10.7355    0.0000 C   0  0
    6.9311  -12.7941    0.0000 N   0  0
    5.4311  -12.9148    0.0000 C   0  0
    4.7415  -11.6527    0.0000 C   0  0
    8.2208  -11.9113    0.0000 O   0  0
    8.2484  -11.0906    0.0000 C   0  0
    7.1415  -13.5906    0.0000 C   0  0
    4.7208  -12.4803    0.0000 C   0  0
    4.0346  -11.2217    0.0000 O   0  0
    3.3105  -11.6148    0.0000 C   0  0
    2.6036  -11.1837    0.0000 N   0  0
    3.3036  -12.4424    0.0000 O   0  0
    1.8794  -11.5768    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  6
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
  5  8  1  0
 10 14  1  0
 11 12  1  0
M  END
> <Source_Id>
C09232

> <Synonyms>
Physovenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Physovenine

> <Canonical_Smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3OCC[C@@]3(C)c2c1

> <MMDid>
6234

> <Molecular_Formula>
C14H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.131743

$$$$

  SciTegic01210910582D

 65 79  0  0  0  0            999 V2000
    8.2894  -11.3986    0.0000 C   0  0
    9.1057  -11.4218    0.0000 C   0  0
    9.5341  -10.7259    0.0000 C   0  0
    7.9014  -10.6794    0.0000 C   0  0
    8.3296   -9.9876    0.0000 C   0  0
    9.1466  -10.0100    0.0000 C   0  0
    9.4229   -9.2361    0.0000 N   0  0
    8.1000   -9.2000    0.0000 C   0  0  3  0  0  0
    8.7745   -8.7376    0.0000 C   0  0
    8.5420   -7.9510    0.0000 N   0  0
    7.7212   -7.9306    0.0000 C   0  0
    7.4455   -8.7044    0.0000 C   0  0
    6.3793   -8.5140    0.0000 N   0  0
    5.7350  -11.3676    0.0000 C   0  0
    5.7911  -10.5529    0.0000 C   0  0
    5.1087  -10.0968    0.0000 C   0  0
    4.9966  -11.7263    0.0000 C   0  0
    4.3226  -11.2706    0.0000 C   0  0
    4.3778  -10.4552    0.0000 C   0  0
    3.6197  -10.1522    0.0000 N   0  0
    3.5305  -11.4726    0.0000 C   0  0  3  0  0  0
    3.0915  -10.7799    0.0000 C   0  0
    2.2961  -10.9806    0.0000 N   0  0
    2.2427  -11.7999    0.0000 C   0  0
    3.0049  -12.1024    0.0000 C   0  0
    6.6440   -9.2869    0.0000 C   0  0
    5.9861   -9.7730    0.0000 C   0  0
    6.0776  -10.5868    0.0000 C   0  0
    6.8270  -10.9145    0.0000 C   0  0
    7.4849  -10.4325    0.0000 C   0  0
    7.3976   -9.6146    0.0000 C   0  0
    5.3207   -9.2996    0.0000 C   0  0  3  0  0  0
    5.5620   -8.5242    0.0000 C   0  0
    4.9008   -8.0527    0.0000 N   0  0
    4.2458   -8.5384    0.0000 C   0  0
    4.5078   -9.3084    0.0000 C   0  0
    1.7125  -10.4000    0.0000 C   0  0
    4.8958   -7.2333    0.0000 C   0  0
    9.2458   -7.5375    0.0000 C   0  0
    1.1368  -13.8982    0.0000 C   0  0
    0.5936  -14.5113    0.0000 C   0  0
    0.8516  -15.2868    0.0000 C   0  0
    1.9380  -14.0648    0.0000 C   0  0
    2.1929  -14.8375    0.0000 C   0  0
    1.6541  -15.4474    0.0000 C   0  0
    2.0690  -16.1547    0.0000 N   0  0
    2.9417  -15.1625    0.0000 C   0  0  3  0  0  0
    2.8682  -15.9799    0.0000 C   0  0
    3.6212  -16.3047    0.0000 N   0  0
    4.1609  -15.6906    0.0000 C   0  0
    3.7426  -14.9811    0.0000 C   0  0
    2.2417  -13.1208    0.0000 C   0  0
    2.2417  -13.9375    0.0000 C   0  0
    2.9495  -14.3458    0.0000 C   0  0
    2.9495  -12.7125    0.0000 C   0  0
    3.6574  -13.1208    0.0000 C   0  0
    3.6583  -13.9381    0.0000 C   0  0
    4.4354  -14.1882    0.0000 N   0  0
    4.4339  -12.8690    0.0000 C   0  0
    4.9195  -13.5300    0.0000 C   0  0
    5.6991  -13.2752    0.0000 N   0  0
    5.6962  -12.4542    0.0000 C   0  0
    4.9149  -12.2005    0.0000 C   0  0
    3.8292  -17.0917    0.0000 C   0  0
    6.2708  -13.8500    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
 14 15  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
  8 31  1  4
 15 16  2  0
 23 37  1  0
 16 19  1  0
 34 38  1  0
 18 17  1  0
 10 39  1  0
 17 14  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 40 41  1  0
 41 42  2  0
 42 45  1  0
 44 43  1  0
 43 40  2  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 44 45  2  0
 45 46  1  0
 46 48  1  0
 47 44  1  0
 21 18  1  0
  1  2  1  0
  8  9  1  0
  9 10  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 52 53  1  0
 53 54  2  0
 54 57  1  0
 56 55  1  0
 55 52  2  0
 24 25  1  0
 25 21  1  0
 32 16  1  4
 56 57  2  0
 57 58  1  0
 58 60  1  0
 59 56  1  0
 11 12  1  0
 12  8  1  0
  2  3  2  0
 33 13  1  0
 13 26  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 59  1  0
 47 54  1  4
 27 32  1  0
 49 64  1  0
 26 27  2  0
 61 65  1  0
 21 59  1  4
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <Source_Id>
C09233

> <Synonyms>
Psychotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psychotridine

> <Canonical_Smiles>
CN1CCC2(C1Nc3ccccc23)c4cccc5c4NC6N(C)CCC56c7cccc8c7NC9N(C)CCC89C%10%11CCN(C)C%10Nc%12c(cccc%11%12)C%13%14CCN(C)C%13Nc%15ccccc%14%15

> <MMDid>
6235

> <Molecular_Formula>
C55H62N10

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.51589

$$$$

  SciTegic01210910582D

 52 63  0  0  0  0            999 V2000
   18.6376  -11.3099    0.0000 N   0  0
   17.9933  -14.1510    0.0000 C   0  0
   18.0494  -13.3404    0.0000 C   0  0
   17.3712  -12.8844    0.0000 C   0  0
   17.2633  -14.5055    0.0000 C   0  0
   16.5893  -14.0539    0.0000 C   0  0
   16.6445  -13.2427    0.0000 C   0  0
   15.8906  -12.9398    0.0000 N   0  0
   15.8013  -14.2518    0.0000 C   0  0  3  0  0  0
   15.3623  -13.5633    0.0000 C   0  0
   14.5711  -13.7639    0.0000 N   0  0
   14.5218  -14.5791    0.0000 C   0  0
   15.2799  -14.8816    0.0000 C   0  0
   18.9024  -12.0786    0.0000 C   0  0
   18.2445  -12.5605    0.0000 C   0  0
   18.3359  -13.3702    0.0000 C   0  0
   19.0811  -13.6978    0.0000 C   0  0
   19.7390  -13.2159    0.0000 C   0  0
   19.6476  -12.4063    0.0000 C   0  0
   17.5791  -12.0913    0.0000 C   0  0  3  0  0  0
   17.8245  -11.3201    0.0000 C   0  0
   17.1633  -10.8527    0.0000 N   0  0
   16.5125  -11.3343    0.0000 C   0  0
   16.7703  -12.1001    0.0000 C   0  0
   13.9917  -13.1834    0.0000 C   0  0
   17.1583  -10.0375    0.0000 C   0  0
   13.4285  -16.7941    0.0000 C   0  0
   12.8853  -17.4030    0.0000 C   0  0
   13.1475  -18.1743    0.0000 C   0  0
   14.2255  -16.9565    0.0000 C   0  0
   14.4804  -17.7292    0.0000 C   0  0
   13.9416  -18.3350    0.0000 C   0  0
   14.3523  -19.0381    0.0000 N   0  0
   15.2250  -18.0500    0.0000 C   0  0  3  0  0  0
   15.1474  -18.8633    0.0000 C   0  0
   15.9004  -19.1881    0.0000 N   0  0
   16.4401  -18.5740    0.0000 C   0  0
   16.0218  -17.8728    0.0000 C   0  0
   14.5250  -16.0209    0.0000 C   0  0
   14.5250  -16.8334    0.0000 C   0  0
   15.2329  -17.2375    0.0000 C   0  0
   15.2329  -15.6125    0.0000 C   0  0
   15.9324  -16.0209    0.0000 C   0  0
   15.9333  -16.8340    0.0000 C   0  0
   16.7104  -17.0841    0.0000 N   0  0
   16.7089  -15.7690    0.0000 C   0  0
   17.1903  -16.4258    0.0000 C   0  0
   17.9658  -16.1710    0.0000 N   0  0
   17.9629  -15.3542    0.0000 C   0  0
   17.1858  -15.1047    0.0000 C   0  0
   16.1083  -19.9709    0.0000 C   0  0
   18.5375  -16.7459    0.0000 C   0  0
  6  5  1  0
 22 26  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 13  9  1  0
 20  4  1  4
  5  2  2  0
 31 32  2  0
 32 33  1  0
 33 35  1  0
 34 31  1  0
 21  1  1  0
  1 14  1  0
  6  7  2  0
  7  8  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 39 40  1  0
 40 41  2  0
 41 44  1  0
 43 42  1  0
 42 39  2  0
 18 19  2  0
 19 14  1  0
  8 10  1  0
 43 44  2  0
 44 45  1  0
 45 47  1  0
 46 43  1  0
  9  6  1  0
 15 20  1  0
  2  3  1  0
  3  4  2  0
 20 21  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 46  1  0
 34 41  1  4
 21 22  1  0
 36 51  1  0
 22 23  1  0
 48 52  1  0
 23 24  1  0
 24 20  1  0
  9 46  1  4
  4  7  1  0
 11 25  1  0
M  END
> <Source_Id>
C09234

> <Synonyms>
Quadrigemine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quadrigemine A

> <Canonical_Smiles>
CN1CCC2(C1Nc3ccccc23)c4cccc5c4NC6N(C)CCC56C78CCN(C)C7Nc9c(cccc89)C%10%11CCN(C)C%10Nc%12ccccc%11%12

> <MMDid>
6236

> <Molecular_Formula>
C44H50N8

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.415842

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    5.6114  -13.5144    0.0000 C   0  0
    4.9300  -13.0544    0.0000 C   0  0
    6.3756  -13.0682    0.0000 C   0  0
    4.9300  -12.2377    0.0000 C   0  0
    4.2443  -13.4586    0.0000 N   0  0
    6.3756  -12.2860    0.0000 C   0  0  2  0  0  0
    3.5207  -12.2377    0.0000 C   0  0
    4.4864  -11.5659    0.0000 C   0  0
    3.5207  -13.0544    0.0000 C   0  0
    5.6873  -11.9122    0.0000 C   0  0
    7.0784  -11.7873    0.0000 C   0  0
    2.8289  -11.8329    0.0000 C   0  0
    4.9575  -10.9672    0.0000 C   0  0
    2.8289  -13.4586    0.0000 C   0  0
    5.6873  -11.1617    0.0000 N   0  0
    7.0612  -11.0955    0.0000 C   0  0
    2.1750  -12.2377    0.0000 C   0  0
    2.1750  -13.0544    0.0000 C   0  0
    6.3722  -10.7010    0.0000 C   0  0
    7.1084  -12.7083    0.0000 C   0  0
    7.9542  -12.7083    0.0000 C   0  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  6  3  1  6
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 15 10  1  1
 11 16  1  0
 12 17  2  0
 14 18  2  0
 15 19  1  0
  7  9  2  0
 13 15  1  0
 16 19  1  0
 17 18  1  0
  6 20  1  1
  1  2  1  0
 20 21  1  0
M  END
> <Source_Id>
C09235

> <Synonyms>
(-)-Quebrachamine
 Quebrachamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Quebrachamine

> <Canonical_Smiles>
CC[C@@]12CCCN(CCc3c(CC1)[nH]c4ccccc34)C2

> <MMDid>
6237

> <Molecular_Formula>
C19H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.209598

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   15.2233  -14.1913    0.0000 C   0  0  2  0  0  0
   15.2370  -12.8262    0.0000 C   0  0
   14.7376  -13.5059    0.0000 C   0  0
   12.9708  -14.4458    0.0000 C   0  0
   12.9708  -15.2875    0.0000 C   0  0
   13.6995  -15.7125    0.0000 C   0  0
   13.6995  -14.0250    0.0000 C   0  0
   14.4240  -14.4458    0.0000 C   0  0
   14.4235  -15.2838    0.0000 C   0  0
   15.2211  -15.5422    0.0000 N   0  0
   15.7167  -14.8697    0.0000 C   0  0
   16.0378  -13.0988    0.0000 N   0  0
   16.0247  -13.9415    0.0000 C   0  0  1  0  0  0
   16.7502  -14.3742    0.0000 C   0  0
   16.7765  -12.6887    0.0000 C   0  0
   17.4979  -13.1215    0.0000 C   0  0  1  0  0  0
   17.4833  -13.9623    0.0000 C   0  0  1  0  0  0
   18.2064  -14.3954    0.0000 C   0  0
   18.9334  -13.9709    0.0000 C   0  0
   18.2000  -15.2292    0.0000 C   0  0
   18.9208  -15.6500    0.0000 O   0  0
   18.9167  -16.4875    0.0000 C   0  0
   17.4667  -15.6459    0.0000 O   0  0
   18.9292  -13.1292    0.0000 O   0  0
   19.6542  -12.7042    0.0000 C   0  0
   18.2250  -12.6958    0.0000 C   0  0
   18.2209  -11.8542    0.0000 C   0  0
   16.3000  -15.3708    0.0000 O   0  0
 13 14  1  1
 14 17  1  0
 16 15  1  0
 15 12  1  0
  8  7  1  0
  7  4  2  0
  3  1  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
  1 13  1  0
 18 20  1  0
 12  2  1  0
 20 21  1  0
  8  9  2  0
 21 22  1  0
  9 10  1  0
 20 23  2  0
 10 11  1  0
 19 24  1  0
  1 11  1  1
 24 25  1  0
  1  8  1  6
 16 26  1  6
  2  3  1  0
 26 27  1  0
  4  5  1  0
  5  6  2  0
  6  9  1  0
 11 28  2  0
 12 13  1  0
M  END
> <Source_Id>
C09236

> <Synonyms>
Rhyncophylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhyncophylline

> <Canonical_Smiles>
CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)\C(=O)OC)C(=O)Nc4ccccc34

> <MMDid>
6238

> <Molecular_Formula>
C22H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.204908

$$$$

  SciTegic01210910582D

 37 44  0  0  1  0            999 V2000
    1.0085  -11.7735    0.0000 C   0  0
    0.9984  -12.6026    0.0000 C   0  0
    1.7136  -13.0280    0.0000 C   0  0
    1.7339  -11.3698    0.0000 C   0  0
    2.4450  -11.7910    0.0000 C   0  0
    2.4313  -12.6221    0.0000 C   0  0
    3.2178  -12.8948    0.0000 N   0  0
    3.2397  -11.5484    0.0000 C   0  0
    3.7105  -12.2296    0.0000 C   0  0
    4.4165  -10.7289    0.0000 C   0  0
    3.5907  -10.7981    0.0000 C   0  0
    4.8914  -11.4101    0.0000 N   0  0
    4.5343  -12.1569    0.0000 C   0  0  2  0  0  0
    5.0051  -12.8380    0.0000 C   0  0
    5.7152  -11.3445    0.0000 C   0  0
    6.1818  -12.0256    0.0000 C   0  0  2  0  0  0
    5.8289  -12.7687    0.0000 C   0  0  1  0  0  0
    6.2924  -13.4437    0.0000 C   0  0
    7.1129  -13.3799    0.0000 C   0  0
    7.0023  -11.9618    0.0000 C   0  0  1  0  0  0
    7.4682  -12.6377    0.0000 N   0  0
    8.2886  -12.5758    0.0000 C   0  0
    8.6431  -11.8338    0.0000 C   0  0
    7.3609  -11.2198    0.0000 C   0  0
    8.1824  -11.1588    0.0000 C   0  0
    7.0462  -10.4572    0.0000 N   0  0
    7.6757   -9.9233    0.0000 C   0  0
    8.3765  -10.3591    0.0000 C   0  0
    9.1027   -9.9675    0.0000 C   0  0
    9.1282   -9.1443    0.0000 C   0  0
    8.4275   -8.7126    0.0000 C   0  0
    7.7012   -9.1001    0.0000 C   0  0
    6.5450  -11.2680    0.0000 C   0  0
    5.9341  -14.1863    0.0000 C   0  0
    6.4027  -14.8703    0.0000 O   0  0
    6.0444  -15.6154    0.0000 C   0  0
    5.1072  -14.2478    0.0000 O   0  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
  4  1  2  0
  8  9  2  0
  9 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 24 20  1  0
 12 10  1  0
 10 11  1  0
 11  8  1  0
 24 25  2  0
 25 28  1  0
 27 26  1  0
 26 24  1  0
  1  2  1  0
  2  3  2  0
  5  6  2  0
  6  7  1  0
 12 13  1  0
 13 14  1  6
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 17 14  1  1
 20 33  1  1
 16 15  1  1
 15 12  1  0
  7  9  1  0
  8  5  1  0
 18 34  1  0
  3  6  1  0
 34 35  1  0
  5  4  1  0
 35 36  1  0
 16 17  1  0
 34 37  2  0
M  END
> <Source_Id>
C09237

> <Synonyms>
Roxburghine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Roxburghine B

> <Canonical_Smiles>
COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]5CN6CCc7c([nH]c8ccccc78)[C@H]6C[C@H]15

> <MMDid>
6239

> <Molecular_Formula>
C31H32N4O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.252526

$$$$

  SciTegic01210910582D

 22 26  0  0  0  0            999 V2000
    1.8221  -12.0622    0.0000 C   0  0
    1.8313  -12.8913    0.0000 C   0  0
    2.5562  -13.2958    0.0000 C   0  0
    2.5378  -11.6376    0.0000 C   0  0
    3.2586  -12.0463    0.0000 C   0  0
    3.2643  -12.8775    0.0000 C   0  0
    4.0568  -13.1276    0.0000 N   0  0
    4.0475  -11.7811    0.0000 C   0  0
    4.5339  -12.4511    0.0000 C   0  0
    5.2049  -10.9344    0.0000 C   0  0
    4.3809  -11.0270    0.0000 C   0  0
    5.6955  -11.6044    0.0000 N   0  0
    5.3558  -12.3592    0.0000 C   0  0
    5.8423  -13.0293    0.0000 N   0  0
    6.5175  -11.5197    0.0000 C   0  0
    6.9998  -12.1897    0.0000 C   0  0
    6.6643  -12.9408    0.0000 C   0  0
    7.1476  -13.6090    0.0000 C   0  0
    7.9664  -13.5261    0.0000 C   0  0
    7.8186  -12.1068    0.0000 C   0  0
    8.3001  -12.7759    0.0000 C   0  0
    6.8537  -10.7615    0.0000 O   0  0
  9 13  1  0
 12 10  1  0
 10 11  1  0
 11  8  1  0
  1  2  1  0
  2  3  2  0
  5  6  2  0
  6  7  1  0
 12 13  1  0
 13 14  2  0
 14 17  1  0
 16 15  1  0
 15 12  1  0
  7  9  1  0
  8  5  1  0
  3  6  1  0
  5  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
  4  1  2  0
 20 21  2  0
  8  9  2  0
 15 22  2  0
M  END
> <Source_Id>
C09238

> <Synonyms>
Rutecarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutecarpine

> <Canonical_Smiles>
O=C1N2CCc3c([nH]c4ccccc34)C2=Nc5ccccc15

> <MMDid>
6240

> <Molecular_Formula>
C18H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.105862

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    4.3890  -12.5573    0.0000 C   0  0
    4.8156  -13.1638    0.0000 C   0  0
    3.6737  -12.7806    0.0000 C   0  0
    4.6971  -11.8834    0.0000 C   0  0
    5.4972  -13.0039    0.0000 C   0  0  1  0  0  0
    4.3787  -13.7634    0.0000 N   0  0
    3.6744  -13.5256    0.0000 C   0  0
    3.0342  -12.4043    0.0000 C   0  0
    6.5144  -10.7787    0.0000 C   0  0
    5.4393  -11.8124    0.0000 C   0  0  1  0  0  0
    5.8700  -12.4189    0.0000 N   0  0
    6.0830  -13.3361    0.0000 C   0  0
    3.0342  -13.9019    0.0000 C   0  0
    2.3877  -12.7806    0.0000 C   0  0
    6.5110  -12.7427    0.0000 C   0  0  2  0  0  0
    6.8970  -12.2555    0.0000 C   0  0
    2.3877  -13.5256    0.0000 C   0  0
    7.4820  -12.6318    0.0000 C   0  0
    8.2105  -12.7937    0.0000 C   0  0
    8.4303  -13.5125    0.0000 C   0  0
    7.1791  -10.3917    0.0000 C   0  0
    7.8500  -10.7750    0.0000 O   0  0
    1.7125  -12.3917    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  9 21  1  0
  1  2  2  0
 21 22  1  0
  1  3  1  0
 14 23  1  0
M  END
> <Source_Id>
C09239

> <Synonyms>
Sarpagine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarpagine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1C3CO

> <MMDid>
6241

> <Molecular_Formula>
C19H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.168128

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
    1.8272  -11.9216    0.0000 C   0  0
    1.8301  -12.7507    0.0000 C   0  0
    2.5519  -13.1607    0.0000 C   0  0
    2.5461  -11.5024    0.0000 C   0  0
    3.2637  -11.9166    0.0000 C   0  0
    3.2632  -12.7477    0.0000 C   0  0
    4.0537  -13.0039    0.0000 N   0  5
    4.0546  -11.6574    0.0000 C   0  0
    4.5360  -12.3310    0.0000 C   0  0
    5.2184  -10.8194    0.0000 C   0  0
    4.3937  -10.9016    0.0000 C   0  0
    5.7039  -11.4931    0.0000 N   0  3
    5.3586  -12.2453    0.0000 C   0  0
    5.8400  -12.9190    0.0000 C   0  0
    6.5265  -11.4146    0.0000 C   0  0
    7.0038  -12.0883    0.0000 C   0  0
    6.6626  -12.8368    0.0000 C   0  0
    7.1408  -13.5086    0.0000 C   0  0
    7.9602  -13.4319    0.0000 C   0  0
    7.8231  -12.0115    0.0000 C   0  0
    8.2997  -12.6842    0.0000 C   0  0
  8  9  2  0
  9 13  1  0
 12 10  1  0
 10 11  2  0
 11  8  1  0
  1  2  1  0
  2  3  2  0
  5  6  2  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 17  2  0
 16 15  2  0
 15 12  1  0
  7  9  1  0
  8  5  1  0
  3  6  1  0
  5  4  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 20 16  1  0
  4  1  2  0
 20 21  1  0
M  CHG  2   7  -1  12   1
M  END
> <Source_Id>
C09240

> <Synonyms>
Sempervirine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sempervirine

> <Canonical_Smiles>
C1CCc2c[n+]3ccc4c5ccccc5[n-]c4c3cc2C1

> <MMDid>
6242

> <Molecular_Formula>
C19H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.131348

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    1.8201  -10.9296    0.0000 C   0  0
    1.8435  -11.7584    0.0000 C   0  0
    2.5753  -12.1546    0.0000 C   0  0
    2.5284  -10.4969    0.0000 C   0  0
    3.2560  -10.8890    0.0000 C   0  0
    3.2761  -11.7200    0.0000 C   0  0
    4.0728  -11.9606    0.0000 N   0  5
    4.0403  -10.6145    0.0000 C   0  0
    4.5382  -11.2760    0.0000 C   0  0
    5.1830   -9.7480    0.0000 C   0  0
    4.3606   -9.8505    0.0000 C   0  0
    5.6850  -10.4094    0.0000 N   0  3
    5.3584  -11.1699    0.0000 C   0  0
    5.8563  -11.8274    0.0000 C   0  0
    6.5054  -10.3106    0.0000 C   0  0
    6.9992  -10.9680    0.0000 C   0  0  1  0  0  0
    6.6766  -11.7248    0.0000 C   0  0  1  0  0  0
    7.1672  -12.3846    0.0000 C   0  0
    7.9844  -12.2876    0.0000 C   0  0
    7.8164  -10.8710    0.0000 C   0  0  1  0  0  0
    8.3094  -11.5317    0.0000 O   0  0
    8.1531  -10.1129    0.0000 C   0  0
    6.8368  -13.1436    0.0000 C   0  0
    7.2458  -13.8583    0.0000 O   0  0
    6.8375  -14.5750    0.0000 C   0  0
    6.0291  -13.3541    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 17 14  1  1
 16 15  1  6
 15 12  1  0
  7  9  1  0
  8  5  1  0
  3  6  1  0
  5  4  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
  4  1  2  0
 20 21  1  0
  8  9  2  0
 20 22  1  6
  9 13  1  0
 18 23  1  0
 12 10  1  0
 10 11  2  0
 11  8  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  2  3  2  0
 23 26  2  0
M  CHG  2   7  -1  12   1
M  END
> <Source_Id>
C09241

> <Synonyms>
Serpentine
 Serpentine (alkaloid)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Serpentine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@H]2C[n+]3ccc4c5ccccc5[n-]c4c3C[C@H]12

> <MMDid>
6243

> <Molecular_Formula>
C21H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.147393

$$$$

  SciTegic01210910582D

 46 54  0  0  1  0            999 V2000
    6.3956  -11.2534    0.0000 C   0  0  1  0  0  0
    6.8202  -10.6822    0.0000 C   0  0  2  0  0  0
    6.9674  -11.7164    0.0000 C   0  0
    7.4845  -11.1042    0.0000 C   0  0  2  0  0  0
    7.9624  -10.6069    0.0000 C   0  0  2  0  0  0
    8.5750  -11.0725    0.0000 C   0  0
    8.1944   -9.8178    0.0000 C   0  0
    4.5946  -10.8389    0.0000 C   0  0
    5.2663  -11.7801    0.0000 N   0  0
    4.5954  -11.5505    0.0000 C   0  0
    3.9719  -10.4793    0.0000 C   0  0
    3.9719  -11.9102    0.0000 C   0  0
    3.3586  -10.8389    0.0000 C   0  0
    3.3586  -11.5505    0.0000 C   0  0
    5.6823  -11.2054    0.0000 C   0  0
    5.2788  -10.6284    0.0000 C   0  0
    5.4788   -9.9421    0.0000 C   0  0
    6.1352   -9.6700    0.0000 C   0  0
    6.7535  -10.0165    0.0000 N   0  0
    7.2667   -9.0541    0.0000 C   0  0
    8.9972   -9.6275    0.0000 C   0  0
   -0.1197  -11.4098    0.0000 C   0  0
    0.4006  -10.7845    0.0000 C   0  0
    1.8155  -13.6699    0.0000 C   0  0
    1.0874  -13.2968    0.0000 C   0  0  2  0  0  0
    0.8363  -12.5165    0.0000 C   0  0
    1.2108  -11.7874    0.0000 C   0  0  1  0  0  0
    1.9886  -11.5436    0.0000 C   0  0
    2.7167  -11.9167    0.0000 C   0  0  1  0  0  0
    2.9720  -12.6992    0.0000 C   0  0
    2.5933  -13.4220    0.0000 C   0  0
    3.7801  -12.8363    0.0000 N   0  0
    3.9006  -13.6470    0.0000 C   0  0
    3.1662  -14.0073    0.0000 C   0  0
    3.1193  -14.8200    0.0000 C   0  0
    3.7985  -15.2724    0.0000 C   0  0
    4.5288  -14.9163    0.0000 C   0  0
    4.5798  -14.1035    0.0000 C   0  0
    0.3154  -13.5786    0.0000 N   0  0
   -0.1653  -12.9151    0.0000 C   0  0
    0.1720  -12.1711    0.0000 C   0  0
    1.6542  -12.5125    0.0000 C   0  0
    1.6500  -13.3333    0.0000 O   0  0
    2.3584  -12.9167    0.0000 C   0  0
    2.0625  -11.7958    0.0000 O   0  0
    0.0959  -14.3667    0.0000 C   0  0
  3  4  1  0
  5  6  1  0
 22 23  1  0
  1  2  1  0
  1  3  1  1
  2  5  1  0
 16  8  1  0
 15  9  1  0
  8 10  2  0
 24 25  1  0
 25 26  1  1
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 24  1  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 30 31  2  0
 31 34  1  0
 33 32  1  0
 32 30  1  0
 12 14  2  0
  9 10  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 15  1  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 17 18  1  0
 25 39  1  0
 18 19  1  0
 39 40  1  0
  2 19  1  1
 40 41  1  0
 41 27  1  0
 22 41  2  0
 29 14  1  6
 19 20  1  1
 26 42  1  0
  4 20  1  1
 42 43  1  0
  4  6  1  0
 43 44  1  0
  7 21  1  0
 42 45  2  0
  5  7  1  1
 39 46  1  0
M  END
> <Source_Id>
C09242

> <Synonyms>
Tabernamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tabernamine

> <Canonical_Smiles>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CCc4c3[nH]c5cc(ccc45)[C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c9ccccc89)N(C)C/C/7=C/C)C(=O)OC)C2

> <MMDid>
6244

> <Molecular_Formula>
C40H48N4O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.377726

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
    5.9517  -11.7503    0.0000 C   0  0
    5.1586  -12.0055    0.0000 C   0  0
    6.4345  -12.4262    0.0000 C   0  0
    6.2931  -10.9951    0.0000 C   0  0
    5.1552  -12.8365    0.0000 C   0  0
    4.4448  -11.5917    0.0000 C   0  0
    5.9448  -13.0986    0.0000 N   0  0
    7.2586  -12.3469    0.0000 C   0  0  2  0  0  0
    7.1172  -10.9158    0.0000 C   0  0
    4.4448  -13.2469    0.0000 C   0  0
    3.7241  -12.0055    0.0000 C   0  0
    7.6000  -11.5917    0.0000 N   0  0
    7.8414  -12.9331    0.0000 C   0  0
    3.7241  -12.8365    0.0000 C   0  0
    3.0103  -13.2469    0.0000 O   0  0
    2.2897  -12.8365    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  1  6
 10 14  2  0
 14 15  1  0
 15 16  1  0
  5  7  1  0
  9 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C09243

> <Synonyms>
Tetrahydroharmine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrahydroharmine

> <Canonical_Smiles>
COc1ccc2c3CCN[C@H](C)c3[nH]c2c1

> <MMDid>
6245

> <Molecular_Formula>
C13H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.126263

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    5.0624  -11.3540    0.0000 C   0  0  2  0  0  0
    5.7626  -10.9470    0.0000 C   0  0  2  0  0  0
    5.0658  -12.1584    0.0000 C   0  0
    3.6770  -11.3540    0.0000 C   0  0
    4.5512  -10.6924    0.0000 C   0  0
    6.4664  -11.3505    0.0000 C   0  0  2  0  0  0
    5.7557  -10.1321    0.0000 N   0  0
    5.7695  -12.5627    0.0000 C   0  0
    4.3697  -12.5627    0.0000 N   0  0
    3.6770  -12.1584    0.0000 C   0  0
    2.9809  -10.9573    0.0000 C   0  0
    4.9582  -10.0832    0.0000 C   0  0
    6.4733  -12.1619    0.0000 C   0  0
    7.1694  -10.9401    0.0000 C   0  0
    7.1487  -11.7445    0.0000 C   0  0
    6.4629   -9.7209    0.0000 C   0  0
    2.9809  -12.5662    0.0000 C   0  0
    2.2951  -11.3540    0.0000 C   0  0
    7.1728  -10.1252    0.0000 C   0  0
    7.8345  -11.3471    0.0000 C   0  0
    2.2951  -12.1584    0.0000 C   0  0
    5.7667  -13.3791    0.0000 C   0  0
    6.4792  -13.7833    0.0000 O   0  0
    5.0542  -13.7833    0.0000 O   0  0
    6.4750  -14.6041    0.0000 C   0  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  2  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
M  END
> <Source_Id>
C09244

> <Synonyms>
Tabersonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tabersonine

> <Canonical_Smiles>
CC[C@@]12CC(=C3Nc4ccccc4[C@@]35CCN(CC=C1)[C@@H]25)C(=O)OC

> <MMDid>
6246

> <Molecular_Formula>
C21H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.183778

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    0.1414    0.2034    0.0000 C   0  0
    0.6310   -0.4690    0.0000 C   0  0
   -0.6448   -0.0552    0.0000 C   0  0
    0.6241    0.8759    0.0000 C   0  0
    0.1414   -1.1345    0.0000 N   0  0
    1.4172   -0.2069    0.0000 S   0  0
   -0.6448   -0.8793    0.0000 C   0  0
   -1.3552    0.3586    0.0000 C   0  0
    1.4138    0.6207    0.0000 C   0  0
   -1.3552   -1.2931    0.0000 C   0  0
   -2.0724   -0.0552    0.0000 C   0  0
    1.9931    1.2034    0.0000 C   0  0
   -2.0724   -0.8793    0.0000 C   0  0
    2.7897    0.9931    0.0000 N   0  0
    1.7759    2.0035    0.0000 O   0  0
   -2.7897   -1.2862    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
  5  7  1  0
  6  9  1  0
 11 13  1  0
M  END
> <Source_Id>
C09245

> <Synonyms>
Thienodolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thienodolin

> <Canonical_Smiles>
NC(=O)c1cc2c3ccc(Cl)cc3[nH]c2s1

> <MMDid>
6247

> <Molecular_Formula>
C11H7ClN2OS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.99676171

$$$$

  SciTegic01210910582D

 46 56  0  0  1  0            999 V2000
    5.9094  -13.8113    0.0000 C   0  0  1  0  0  0
    5.4611  -13.1251    0.0000 C   0  0  2  0  0  0
    5.5370  -14.4975    0.0000 C   0  0  1  0  0  0
    6.7025  -13.5975    0.0000 C   0  0
    6.8749  -14.2630    0.0000 C   0  0
    4.7852  -13.1389    0.0000 C   0  0
    5.9783  -12.4872    0.0000 N   0  0
    5.9094  -15.1734    0.0000 N   0  3  1  0  0  0
    4.7576  -14.4803    0.0000 C   0  0
    6.7232  -12.8217    0.0000 C   0  0
    7.3680  -14.0148    0.0000 C   0  0
    6.6577  -14.9975    0.0000 C   0  0
    4.3887  -13.7975    0.0000 C   0  0  1  0  0  0
    4.1266  -12.6182    0.0000 C   0  0
    5.9749  -11.6665    0.0000 C   0  0
    5.2335  -15.5458    0.0000 C   0  0
    6.2852  -15.8527    0.0000 C   0  0
    7.4128  -12.4527    0.0000 C   0  0
    8.0577  -13.6389    0.0000 C   0  0
    3.9852  -14.4630    0.0000 C   0  0
    4.1301  -11.8044    0.0000 N   0  0
    5.4335  -11.1389    0.0000 C   0  0
    8.0818  -12.8596    0.0000 C   0  0
    3.1680  -14.4458    0.0000 C   0  0
    4.6197  -11.1389    0.0000 C   0  0  1  0  0  0
    3.3507  -11.5458    0.0000 C   0  0
    5.7680  -10.4423    0.0000 C   0  0  1  0  0  0
    2.7818  -13.7286    0.0000 C   0  0
    4.1404  -10.4734    0.0000 C   0  0  2  0  0  0
    3.3749  -10.7630    0.0000 C   0  0
    2.6611  -11.9148    0.0000 C   0  0
    5.3680   -9.7734    0.0000 C   0  0
    6.1404   -9.7596    0.0000 C   0  0
    1.9576  -13.7217    0.0000 O   0  0
    4.5887   -9.7906    0.0000 C   0  0  2  0  0  0
    3.2645  -10.0906    0.0000 C   0  0
    2.7128  -10.3492    0.0000 C   0  0
    1.9990  -11.5079    0.0000 C   0  0
    4.8473   -8.7320    0.0000 C   0  0
    6.9577   -9.7423    0.0000 C   0  0
    4.1852   -9.1320    0.0000 N   0  3  2  0  0  0
    3.4507   -9.3458    0.0000 C   0  0
    2.0232  -10.7217    0.0000 C   0  0
    7.3783  -10.4389    0.0000 C   0  0
    3.7887   -8.4734    0.0000 C   0  0
    8.1956  -10.4389    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  6
 10 18  1  0
 11 19  2  0
 13 20  1  0
 14 21  1  0
 15 22  2  0
 18 23  2  0
 20 24  2  0
 25 21  1  6
 21 26  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  2  0
 27 32  1  1
 27 33  1  0
 28 34  1  0
 29 35  1  0
 29 36  1  1
 30 37  2  0
 31 38  1  0
 33 39  1  0
 33 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 40 44  1  0
 41 45  1  6
 44 46  1  0
  7 10  1  0
  8 12  1  0
 13  9  1  1
 16 20  1  0
 19 23  1  0
 22 25  1  0
 29 30  1  0
 35 32  1  1
 38 43  2  0
 39 41  1  0
 41 42  1  0
M  CHG  2   8   1  41   1
M  END
> <Source_Id>
C09246

> <Synonyms>
Toxiferine I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Toxiferine I

> <Canonical_Smiles>
C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\C(=C/CO)\C2)C5=CN6[C@H]7C(=CN([C@H]35)c8ccccc48)[C@H]9C[C@H]%10[C@@]7(CC[N@@+]%10(C)C/C/9=C/CO)c%11ccccc6%11

> <MMDid>
6248

> <Molecular_Formula>
C40H46N4O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
614.363174

$$$$

  SciTegic01210910582D

 40 47  0  0  1  0            999 V2000
    6.4721  -12.9806    0.0000 N   0  0
    6.8066  -12.2220    0.0000 C   0  0
    6.9549  -13.6530    0.0000 C   0  0  1  0  0  0
    5.6480  -12.8944    0.0000 C   0  0
    7.6307  -12.1427    0.0000 C   0  0
    6.1893  -11.6668    0.0000 C   0  0
    7.7755  -13.5703    0.0000 C   0  0
    6.6135  -14.4047    0.0000 C   0  0
    5.4755  -12.0841    0.0000 C   0  0
    5.0549  -13.4806    0.0000 O   0  0
    8.1169  -12.8151    0.0000 C   0  0
    8.1135  -11.4703    0.0000 N   0  0
    7.0928  -15.0737    0.0000 O   0  0
    5.8100  -14.6151    0.0000 O   0  0
    4.6445  -12.0841    0.0000 C   0  0
    8.9066  -12.5530    0.0000 C   0  0
    8.9031  -11.7254    0.0000 C   0  0
    4.4755  -11.2737    0.0000 C   0  0
    3.9307  -12.4944    0.0000 C   0  0
    9.6204  -12.9703    0.0000 C   0  0
    9.6204  -11.3116    0.0000 C   0  0
    3.6514  -11.1841    0.0000 N   0  0
    5.0583  -10.6806    0.0000 O   0  0
    3.3135  -11.9427    0.0000 C   0  0
   10.3376  -12.5530    0.0000 C   0  0
   10.3376  -11.7254    0.0000 C   0  0
    3.1686  -10.5151    0.0000 C   0  0  1  0  0  0
    2.4928  -12.0220    0.0000 C   0  0
    2.3480  -10.5978    0.0000 C   0  0
    3.5066   -9.7599    0.0000 C   0  0
    2.0066  -11.3530    0.0000 C   0  0
    2.0066  -12.6978    0.0000 N   0  0
    4.3273   -9.6737    0.0000 O   0  0
    2.9135   -9.1668    0.0000 O   0  0
    1.2169  -11.6082    0.0000 C   0  0
    1.2169  -12.4392    0.0000 C   0  0
    0.4997  -11.1944    0.0000 C   0  0
    0.4997  -12.8530    0.0000 C   0  0
   -0.2141  -11.6082    0.0000 C   0  0
   -0.2141  -12.4392    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
 11 16  1  0
 12 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  2  0
 20 25  2  0
 21 26  2  0
 22 27  1  0
 24 28  1  0
 27 29  1  0
 27 30  1  1
 28 31  2  0
 28 32  1  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
  6  9  1  0
  7 11  1  0
 16 17  2  0
 22 24  1  0
 25 26  1  0
 29 31  1  0
 35 36  2  0
 39 40  1  0
M  END
> <Source_Id>
C09247

> <Synonyms>
Trichotomine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichotomine

> <Canonical_Smiles>
OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C4=C\C(=C/5\C=C6N([C@@H](Cc7c6[nH]c8ccccc78)C(=O)O)C5=O)\C(=O)N14

> <MMDid>
6249

> <Molecular_Formula>
C30H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.138286

$$$$

  SciTegic01210910582D

 35 40  0  0  1  0            999 V2000
    6.6906  -13.0797    0.0000 C   0  0
    6.7079  -13.9142    0.0000 C   0  0
    5.9630  -12.6866    0.0000 C   0  0  1  0  0  0
    7.4768  -12.8073    0.0000 N   0  0
    7.5044  -14.1487    0.0000 C   0  0
    6.0010  -14.3418    0.0000 C   0  0
    5.2458  -12.2694    0.0000 C   0  0
    5.2527  -13.1142    0.0000 N   0  0
    7.9837  -13.4728    0.0000 C   0  0
    7.8596  -14.9039    0.0000 C   0  0
    5.2734  -13.9418    0.0000 C   0  0
    5.2458  -11.4453    0.0000 C   0  0  1  0  0  0
    8.8148  -13.5453    0.0000 C   0  0
    8.6872  -14.9763    0.0000 C   0  0
    4.5355  -11.0280    0.0000 C   0  0
    5.9665  -11.0418    0.0000 C   0  0  2  0  0  0
    9.1630  -14.2970    0.0000 C   0  0
    9.0941  -15.6935    0.0000 O   0  0
    4.5424  -10.2039    0.0000 C   0  0  1  0  0  0
    5.9734  -10.2177    0.0000 C   0  0
    6.6803  -11.4522    0.0000 C   0  0
    3.8286   -9.7901    0.0000 C   0  0
    5.2630   -9.7970    0.0000 N   0  0
    7.3941  -11.0349    0.0000 C   0  0
    3.8320   -8.9591    0.0000 C   0  0
    3.1148  -10.2073    0.0000 C   0  0
    5.2665   -8.9659    0.0000 C   0  0
    3.1148   -8.5487    0.0000 C   0  0
    4.5527   -8.5522    0.0000 C   0  0
    2.3941   -9.7901    0.0000 C   0  0
    2.3941   -8.9591    0.0000 C   0  0
    1.6803  -10.2073    0.0000 O   0  0
    1.6803   -8.5487    0.0000 O   0  0
    0.9630   -9.7901    0.0000 C   0  0
    0.9630   -8.9591    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12  7  1  1
  9 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 19 15  1  1
 16 20  1  0
 16 21  1  6
 19 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
  5  9  2  0
  8 11  1  0
 14 17  1  0
 20 23  1  0
 27 29  1  0
 30 31  1  0
M  END
> <Source_Id>
C09248

> <Synonyms>
Tubulosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tubulosine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5c4[nH]c6ccc(O)cc56

> <MMDid>
6250

> <Molecular_Formula>
C29H37N3O3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.283492

$$$$

  SciTegic01210910582D

 33 39  0  0  1  0            999 V2000
    3.4969  -10.7876    0.0000 C   0  0
    4.3141  -10.6980    0.0000 C   0  0  1  0  0  0
    3.0141  -10.1186    0.0000 C   0  0
    3.0176  -11.4600    0.0000 N   0  0
    4.6589   -9.9497    0.0000 N   0  0
    4.7969  -11.3704    0.0000 C   0  0
    2.2245  -10.3738    0.0000 C   0  0
    3.3520   -9.3669    0.0000 C   0  0
    2.2279  -11.2049    0.0000 C   0  0
    5.4796   -9.8704    0.0000 C   0  0
    4.1727   -9.2773    0.0000 C   0  0
    5.6141  -11.2911    0.0000 C   0  0  1  0  0  0
    1.5107   -9.9600    0.0000 C   0  0
    1.5107  -11.6186    0.0000 C   0  0
    5.9555  -10.5428    0.0000 C   0  0
    6.1934  -11.8738    0.0000 C   0  0
    0.7900  -10.3738    0.0000 C   0  0
    0.7900  -11.2049    0.0000 C   0  0
    6.7762  -10.5393    0.0000 C   0  0
    6.1900  -12.7049    0.0000 C   0  0
    7.1934  -11.2531    0.0000 C   0  0
    6.9072  -13.1221    0.0000 C   0  0
    5.4693  -13.1152    0.0000 N   0  0
    6.9038  -13.9497    0.0000 C   0  0
    7.6934  -12.8669    0.0000 N   0  0
    5.4658  -13.9428    0.0000 C   0  0
    7.6900  -14.2049    0.0000 C   0  0
    6.1796  -14.3635    0.0000 C   0  0
    8.1831  -13.5428    0.0000 C   0  0
    8.0245  -14.9600    0.0000 C   0  0
    9.0038  -13.6324    0.0000 C   0  0
    8.8486  -15.0497    0.0000 C   0  0
    9.3348  -14.3876    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  1
 13 17  2  0
 14 18  2  0
 15 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
  7  9  2  0
  8 11  1  0
 12 15  1  0
 17 18  1  0
 26 28  2  0
 27 29  2  0
 32 33  1  0
M  END
> <Source_Id>
C09249

> <Synonyms>
Usambarensine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Usambarensine

> <Canonical_Smiles>
C\C=C/1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc5nccc6c7ccccc7[nH]c56

> <MMDid>
6251

> <Molecular_Formula>
C29H28N4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.231396

$$$$

  SciTegic01210910582D

 34 40  0  0  1  0            999 V2000
    3.4982  -10.7886    0.0000 C   0  0
    4.3189  -10.6989    0.0000 C   0  0  1  0  0  0
    3.0154  -10.1231    0.0000 C   0  0
    3.0189  -11.4610    0.0000 N   0  0
    4.6602   -9.9506    0.0000 N   0  0
    4.7982  -11.3713    0.0000 C   0  0
    2.2292  -10.3782    0.0000 C   0  0
    3.3533   -9.3679    0.0000 C   0  0
    2.2292  -11.2058    0.0000 C   0  0
    5.4809   -9.8713    0.0000 C   0  0
    4.1740   -9.2782    0.0000 C   0  0
    5.6189  -11.2920    0.0000 C   0  0  1  0  0  0
    1.5120   -9.9610    0.0000 C   0  0
    1.5120  -11.6196    0.0000 C   0  0
    5.9568  -10.5437    0.0000 C   0  0  1  0  0  0
    6.1947  -11.8782    0.0000 C   0  0
    0.7913  -10.3782    0.0000 C   0  0
    0.7913  -11.2058    0.0000 C   0  0
    6.7775  -10.5403    0.0000 C   0  0
    6.1913  -12.7058    0.0000 C   0  0  1  0  0  0
    6.9085  -13.1231    0.0000 C   0  0
    5.4706  -13.1162    0.0000 N   0  0
    6.9051  -13.9506    0.0000 C   0  0
    7.6982  -12.8713    0.0000 N   0  0
    5.4671  -13.9437    0.0000 C   0  0
    4.7533  -12.7024    0.0000 C   0  0
    7.6913  -14.2058    0.0000 C   0  0
    6.1844  -14.3644    0.0000 C   0  0
    8.1844  -13.5437    0.0000 C   0  0
    8.0292  -14.9610    0.0000 C   0  0
    9.0051  -13.6334    0.0000 C   0  0
    8.8499  -15.0541    0.0000 C   0  0
    9.3361  -14.3920    0.0000 C   0  0
    7.1870   -9.8241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  1
 13 17  2  0
 14 18  2  0
 15 19  1  6
 20 16  1  1
 20 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 24 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
  7  9  2  0
  8 11  1  0
 12 15  1  0
 17 18  1  0
 25 28  1  0
 27 29  2  0
 32 33  1  0
 19 34  2  0
M  END
> <Source_Id>
C09250

> <Synonyms>
Usambarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Usambarine

> <Canonical_Smiles>
CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C

> <MMDid>
6252

> <Molecular_Formula>
C30H34N4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.278346

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   13.6521  -12.6660    0.0000 C   0  0
   13.6408  -13.4825    0.0000 C   0  0
   14.3387  -13.9007    0.0000 C   0  0
   14.3656  -12.2633    0.0000 C   0  0
   15.0676  -12.6857    0.0000 C   0  0
   15.0563  -13.5022    0.0000 C   0  0
   15.8647  -12.3546    0.0000 C   0  0
   16.2759  -11.5976    0.0000 C   0  0
   17.0919  -11.5134    0.0000 C   0  0
   16.5759  -14.4083    0.0000 C   0  0  1  0  0  0
   17.3848  -14.3214    0.0000 C   0  0
   17.2331  -12.9198    0.0000 C   0  0  2  0  0  0
   17.7098  -13.5768    0.0000 C   0  0  1  0  0  0
   18.5148  -13.4917    0.0000 C   0  0
   18.8430  -12.7538    0.0000 C   0  0
   18.3663  -12.0969    0.0000 C   0  0
   17.5655  -12.1820    0.0000 N   0  0
   18.1821  -14.2267    0.0000 C   0  0
   18.9849  -14.1372    0.0000 C   0  0
   16.0805  -13.7981    0.0000 N   0  0
   16.4267  -13.0080    0.0000 C   0  0
   16.2667  -15.1500    0.0000 C   0  0
   15.4625  -15.2542    0.0000 O   0  0
   16.8375  -15.7209    0.0000 O   0  0
   15.7583  -14.4000    0.0000 O   0  0
   16.6239  -16.5177    0.0000 C   0  0
  5  6  2  0
 21  7  2  0
  7  5  1  0
 17  9  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  1
  8  7  1  0
 13 18  1  6
  8  9  1  0
 18 19  1  0
 20 10  1  0
  1  2  1  0
  6 20  1  0
  2  3  2  0
 20 21  1  0
  3  6  1  0
 10 22  1  6
  5  4  1  0
 22 23  2  0
 10 11  1  0
 11 13  1  0
 22 24  1  0
 12 21  1  0
  4  1  2  0
 10 25  1  1
 24 26  1  0
M  END
> <Source_Id>
C09251

> <Synonyms>
Vincamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vincamine

> <Canonical_Smiles>
CC[C@@]12CCCN3CCc4c([C@H]13)n(c5ccccc45)[C@](O)(C2)C(=O)OC

> <MMDid>
6253

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210910582D

 52 60  0  0  1  0            999 V2000
   -0.1490  -11.3931    0.0000 C   0  0
    0.3713  -10.7595    0.0000 C   0  0
    1.8030  -13.6782    0.0000 C   0  0
    1.0665  -13.2968    0.0000 C   0  0  2  0  0  0
    0.8154  -12.5081    0.0000 C   0  0
    1.1899  -11.7790    0.0000 C   0  0  1  0  0  0
    1.9760  -11.5270    0.0000 C   0  0
    2.7125  -11.9083    0.0000 C   0  0  1  0  0  0
    2.9678  -12.6992    0.0000 C   0  0
    2.5890  -13.4303    0.0000 C   0  0
    3.7842  -12.8363    0.0000 N   0  0
    3.9047  -13.6553    0.0000 C   0  0
    3.1703  -14.0157    0.0000 C   0  0
    3.1151  -14.8367    0.0000 C   0  0
    3.8026  -15.2974    0.0000 C   0  0
    4.5412  -14.9329    0.0000 C   0  0
    4.5923  -14.1119    0.0000 C   0  0
    0.2861  -13.5869    0.0000 N   0  0
   -0.1987  -12.9151    0.0000 C   0  0
    0.1428  -12.1627    0.0000 C   0  0
    1.6416  -12.5042    0.0000 C   0  0
    1.6375  -13.3333    0.0000 O   0  0
    2.3541  -12.9167    0.0000 C   0  0
    2.0500  -11.7875    0.0000 O   0  0
    0.0666  -14.3833    0.0000 C   0  0
    6.3997  -11.2535    0.0000 C   0  0  1  0  0  0
    6.8326  -10.6739    0.0000 C   0  0  2  0  0  0
    6.9798  -11.7165    0.0000 C   0  0
    7.5053  -11.1043    0.0000 C   0  0  2  0  0  0
    7.9832  -10.5986    0.0000 C   0  0  2  0  0  0
    8.6041  -11.0726    0.0000 C   0  0
    8.2235   -9.8012    0.0000 C   0  0
    4.5820  -10.8306    0.0000 C   0  0
    5.2621  -11.7885    0.0000 N   0  0
    4.5828  -11.5506    0.0000 C   0  0
    3.9551  -10.4710    0.0000 C   0  0
    3.9551  -11.9186    0.0000 C   0  0
    3.3377  -10.8306    0.0000 C   0  0
    3.3377  -11.5506    0.0000 C   0  0
    5.6864  -11.2055    0.0000 C   0  0
    5.2746  -10.6201    0.0000 C   0  0
    5.4746   -9.9255    0.0000 C   0  0
    6.1393   -9.6534    0.0000 C   0  0
    6.7659   -9.9999    0.0000 N   0  0
    7.2875   -9.0292    0.0000 C   0  0
    6.1917  -12.0167    0.0000 C   0  0
    6.7541  -12.5750    0.0000 O   0  0
    6.5459  -13.3458    0.0000 C   0  0
    5.4209  -12.2209    0.0000 O   0  0
    9.0346   -9.6109    0.0000 C   0  0
    2.7166  -10.4750    0.0000 O   0  0
    2.0958  -10.8292    0.0000 C   0  0
  6  5  1  1
 18 25  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  3  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
  1  2  1  0
 18 19  1  0
  3  4  1  0
 19 20  1  0
 20  6  1  0
  1 20  2  0
  9 10  2  0
 10 13  1  0
  5 21  1  0
 12 11  1  0
 21 22  1  0
 11  9  1  0
 28 29  1  0
 30 31  1  0
 26 27  1  0
 26 28  1  0
 27 30  1  0
 41 33  1  0
 40 34  1  0
 33 35  2  0
 33 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 34 35  1  0
 38 39  1  0
 40 41  2  0
 41 42  1  0
 40 26  1  0
 42 43  1  0
 43 44  1  0
 27 44  1  1
 44 45  1  1
 26 46  1  6
 46 47  1  0
 47 48  1  0
 46 49  2  0
 29 45  1  1
 29 31  1  0
 32 50  1  0
 30 32  1  1
 22 23  1  0
  4  5  1  1
 38 51  1  0
 21 24  2  0
 51 52  1  0
  8 39  1  6
M  END
> <Source_Id>
C09252
DB04877

> <Synonyms>
Voacamine
Voacamine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Voacamine

> <Canonical_Smiles>
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c9ccccc89)N(C)C/C/7=C/C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC

> <MMDid>
6254

> <Molecular_Formula>
C43H52N4O5

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.393771

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   18.7717  -13.7456    0.0000 C   0  0
   19.1082  -14.4957    0.0000 C   0  0
   15.8593  -14.4796    0.0000 C   0  0
   16.5270  -13.9873    0.0000 C   0  0  2  0  0  0
   17.3455  -14.1114    0.0000 C   0  0
   17.8319  -14.7712    0.0000 C   0  0  1  0  0  0
   17.7103  -15.5858    0.0000 C   0  0
   17.0384  -16.0823    0.0000 C   0  0
   16.2160  -15.9568    0.0000 C   0  0
   15.7335  -15.2943    0.0000 C   0  0
   15.7320  -16.6275    0.0000 N   0  0
   14.9444  -16.3689    0.0000 C   0  0
   14.9483  -15.5466    0.0000 C   0  0
   14.2353  -15.1376    0.0000 C   0  0
   13.5224  -15.5465    0.0000 C   0  0
   13.5184  -16.3688    0.0000 C   0  0
   14.2274  -16.7819    0.0000 C   0  0
   16.6162  -13.1608    0.0000 N   0  0
   17.4321  -13.0230    0.0000 C   0  0
   17.9522  -13.6664    0.0000 C   0  0
   17.0472  -14.8839    0.0000 C   0  0
   16.2711  -14.5846    0.0000 O   0  0
   15.8084  -12.9416    0.0000 C   0  0
   16.4875  -15.3833    0.0000 C   0  0
   17.0334  -16.9083    0.0000 O   0  0
   17.1917  -15.4875    0.0000 O   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  3  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
  1  2  1  0
 18 19  1  0
  3  4  1  0
 19 20  1  0
 20  6  1  0
  1 20  2  0
  9 10  2  0
  5 21  1  0
 10 13  1  0
 21 22  1  0
 12 11  1  0
 18 23  1  0
 11  9  1  0
 22 24  1  0
  4  5  1  1
  8 25  2  0
  6  5  1  1
 21 26  2  0
M  END
> <Source_Id>
C09253

> <Synonyms>
Vobasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vobasine

> <Canonical_Smiles>
COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(=C/C)\CN2C

> <MMDid>
6255

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 53 65  0  0  1  0            999 V2000
    5.4014  -14.0173    0.0000 C   0  0  2  0  0  0
    5.3877  -13.2018    0.0000 C   0  0  1  0  0  0
    6.1081  -14.4102    0.0000 C   0  0
    4.7191  -15.2326    0.0000 C   0  0
    4.5685  -14.1408    0.0000 C   0  0
    4.6701  -12.8069    0.0000 N   0  0
    6.8072  -13.9909    0.0000 C   0  0
    6.1178  -15.2188    0.0000 N   0  0
    5.4241  -15.6285    0.0000 C   0  0
    4.0267  -15.6470    0.0000 C   0  0
    4.2350  -13.4819    0.0000 C   0  0
    6.8023  -13.1810    0.0000 C   0  0
    4.6578  -11.9889    0.0000 C   0  0
    5.4369  -16.4387    0.0000 C   0  0
    4.0385  -16.4449    0.0000 C   0  0
    5.3599  -11.5642    0.0000 C   0  0  2  0  0  0
    4.7435  -16.8407    0.0000 C   0  0
    5.3540   -9.1290    0.0000 C   0  0  2  0  0  0
    6.0585   -8.7178    0.0000 C   0  0  1  0  0  0
    3.9603   -9.1290    0.0000 C   0  0
    4.8387   -8.4633    0.0000 C   0  0
    6.0516   -7.8988    0.0000 N   0  0
    3.9603   -9.9376    0.0000 C   0  0
    3.2600   -8.7281    0.0000 C   0  0
    5.2499   -7.8499    0.0000 C   0  0
    6.7691   -9.9411    0.0000 C   0  0
    6.7587   -7.4876    0.0000 C   0  0
    3.2600  -10.3454    0.0000 C   0  0
    2.5701   -9.1290    0.0000 C   0  0
    7.4728   -7.8919    0.0000 C   0  0
    2.5701   -9.9376    0.0000 C   0  0
    1.8767  -10.3350    0.0000 O   0  0
    1.1867   -9.9307    0.0000 C   0  0
    6.0654  -10.3419    0.0000 C   0  0  2  0  0  0
    5.3593   -9.9346    0.0000 C   0  0  2  0  0  0
    4.6536  -10.3424    0.0000 N   0  0
    4.6539  -11.1575    0.0000 C   0  0
    6.0656  -11.1570    0.0000 C   0  0
    6.0724  -11.9681    0.0000 C   0  0  1  0  0  0
    6.0856  -12.7896    0.0000 C   0  0  2  0  0  0
    6.8710  -13.0309    0.0000 C   0  0
    7.3430  -12.3585    0.0000 C   0  0
    6.8495  -11.7017    0.0000 O   0  0
    7.4694   -8.7109    0.0000 C   0  0  1  0  0  0
    6.7589   -9.1245    0.0000 C   0  0  2  0  0  0
    6.9327   -9.9280    0.0000 C   0  0
    7.7506  -10.0109    0.0000 C   0  0
    8.0823   -9.2588    0.0000 O   0  0
    7.5167  -14.4000    0.0000 C   0  0
    8.2292  -13.9875    0.0000 O   0  0
    8.9417  -14.4000    0.0000 C   0  0
    7.5125  -15.2250    0.0000 O   0  0
    5.3542  -10.7583    0.0000 O   0  0
 39 16  1  0
 18 19  1  0
 18 35  1  0
 18 20  1  0
 18 21  1  1
 19 45  1  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
 21 25  1  0
 45 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  2  0
 44 30  1  6
 28 31  2  0
 31 32  1  0
 32 33  1  0
 22 25  1  0
 34 26  1  1
 36 23  1  0
 27 30  1  0
 29 31  1  0
 14 17  2  0
  6 11  1  0
  7 12  1  0
  8  9  1  0
 13 16  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 16 37  1  1
 16 38  1  6
 38 34  1  0
 15 17  1  0
  1  2  1  0
  1  3  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 39 43  1  6
  1  4  1  0
  1  5  1  1
  2 40  1  0
  2  6  1  1
  3  7  2  0
 44 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48 44  1  0
  3  8  1  0
  7 49  1  0
  4  9  2  0
 49 50  1  0
  4 10  1  0
 50 51  1  0
  5 11  1  0
 49 52  2  0
 40 12  1  0
  6 13  1  0
  9 14  1  0
 35 53  1  1
 10 15  2  0
M  END
> <Source_Id>
C09254

> <Synonyms>
Vobtusine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vobtusine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5C[C@]6(C[C@@H]7C[C@]89CCO[C@H]8CCN%10CC[C@]%11([C@H]9%10)c%12ccc(OC)cc%12N(C6)[C@@]7%11O)[C@@H]%13OCC[C@]%13(C1)[C@@H]45

> <MMDid>
6256

> <Molecular_Formula>
C43H50N4O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.373036

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
    4.6003  -12.5004    0.0000 C   0  0  2  0  0  0
    5.0727  -13.1039    0.0000 C   0  0  2  0  0  0
    3.8934  -12.7970    0.0000 C   0  0
    4.8831  -11.7970    0.0000 C   0  0
    4.0555  -11.9625    0.0000 C   0  0
    5.8245  -12.9935    0.0000 C   0  0  1  0  0  0
    4.7934  -13.7866    0.0000 N   0  0
    3.8831  -13.5280    0.0000 C   0  0
    3.2658  -12.4211    0.0000 C   0  0
    5.6383  -11.6866    0.0000 C   0  0
    4.3383  -11.2487    0.0000 O   0  0
    3.7934  -10.6418    0.0000 C   0  0
    6.1107  -12.2866    0.0000 C   0  0  1  0  0  0
    6.1796  -13.6797    0.0000 C   0  0  2  0  0  0
    5.2314  -14.3315    0.0000 C   0  0
    3.2452  -13.8763    0.0000 C   0  0
    2.6314  -12.7832    0.0000 C   0  0
    4.7969  -10.2590    0.0000 N   0  0
    6.8452  -12.1004    0.0000 C   0  0
    5.9452  -14.2522    0.0000 C   0  0
    6.9348  -13.8108    0.0000 O   0  0
    4.9348  -14.9832    0.0000 O   0  0
    2.6176  -13.5108    0.0000 C   0  0
    3.2382  -14.6418    0.0000 O   0  0
    5.8314  -10.5349    0.0000 C   0  0
    4.7969   -9.1797    0.0000 C   0  0
    7.4727  -12.5453    0.0000 C   0  0
    7.5107  -13.3039    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  1
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
 12 18  1  0
 13 19  1  0
 14 20  1  1
 14 21  1  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
 18 25  1  0
 18 26  1  0
 19 27  2  0
 21 28  1  0
  7  8  1  0
 13 10  1  1
 15 20  1  0
 17 23  1  0
 19 25  1  0
 27 28  1  0
M  END
> <Source_Id>
C09255

> <Synonyms>
Vomicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vomicine

> <Canonical_Smiles>
CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c6c(O)cccc26)OCC=C(C1)[C@@H]5CC3=O

> <MMDid>
6257

> <Molecular_Formula>
C22H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.173608

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    1.6918  -10.9541    0.0000 C   0  0
    1.7114  -11.7704    0.0000 C   0  0
    2.4288  -12.1576    0.0000 C   0  0
    2.3854  -10.5247    0.0000 C   0  0
    3.1070  -10.9158    0.0000 C   0  0
    3.1266  -11.7322    0.0000 C   0  0
    4.9919   -9.7488    0.0000 C   0  0
    4.1776   -9.8670    0.0000 C   0  0
    5.4952  -10.3875    0.0000 N   0  0
    5.1894  -11.1513    0.0000 C   0  0  1  0  0  0
    5.6961  -11.7956    0.0000 C   0  0
    6.3079  -10.2722    0.0000 C   0  0
    6.8146  -10.9165    0.0000 C   0  0  1  0  0  0
    6.5086  -11.6764    0.0000 C   0  0  1  0  0  0
    7.0119  -12.3188    0.0000 C   0  0  2  0  0  0
    7.8211  -12.2055    0.0000 C   0  0  2  0  0  0
    8.1271  -11.4498    0.0000 C   0  0
    7.6238  -10.8033    0.0000 C   0  0
    6.6842  -13.1119    0.0000 C   0  0
    4.3834  -11.2736    0.0000 C   0  0
    3.8754  -10.6341    0.0000 C   0  0
    3.9287  -11.9519    0.0000 N   0  0
    8.4292  -12.8125    0.0000 O   0  0
    7.2000  -13.7875    0.0000 O   0  0
    6.8708  -14.5791    0.0000 C   0  0
    5.8500  -13.3291    0.0000 O   0  0
  1  2  1  0
 20 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  6
  8 21  1  0
 15 19  1  6
  2  3  2  0
  3  6  1  0
  5  4  1  0
 20 21  2  0
 21  5  1  0
  6 22  1  0
 22 20  1  0
  4  1  2  0
 16 23  1  6
  9 10  1  0
 19 24  1  0
 10 11  1  1
 24 25  1  0
 14 11  1  1
 19 26  2  0
 13 12  1  0
 12  9  1  0
  5  6  2  0
M  END
> <Source_Id>
C09256
DB01392

> <Synonyms>
Yohimbine
Yohimbine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Yohimbine

> <Canonical_Smiles>
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <MMDid>
6258

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    7.8974  -10.0795    0.0000 C   0  0
    7.9181  -10.9060    0.0000 C   0  0
    7.1055   -9.8471    0.0000 C   0  0
    8.5914   -9.6526    0.0000 C   0  0
    8.6370  -11.2950    0.0000 C   0  0
    7.1400  -11.1764    0.0000 O   0  0
    6.6364  -10.5238    0.0000 C   0  0  1  0  0  0
    9.3137  -10.0485    0.0000 C   0  0
    9.3386  -10.8647    0.0000 C   0  0
    5.9245  -10.1140    0.0000 C   0  0
   10.0118   -9.6173    0.0000 C   0  0
   10.0498  -11.2496    0.0000 O   0  0
    5.2056  -10.5204    0.0000 O   0  0
   10.7272  -10.0140    0.0000 C   0  0
   10.7478  -10.8260    0.0000 C   0  0
    4.5047  -10.9336    0.0000 C   0  0  2  0  0  0
   11.4702  -11.2185    0.0000 O   0  0
    3.7963  -10.5238    0.0000 O   0  0
    4.5047  -11.7566    0.0000 C   0  0  1  0  0  0
    3.0802  -10.9336    0.0000 C   0  0  1  0  0  0
    3.7963  -12.1664    0.0000 C   0  0  2  0  0  0
    5.2125  -12.1664    0.0000 O   0  0
    3.0802  -11.7566    0.0000 C   0  0  2  0  0  0
    2.3683  -10.5238    0.0000 C   0  0
    3.7998  -12.9859    0.0000 O   0  0
    2.2296  -12.2774    0.0000 O   0  0
    1.6564  -10.9336    0.0000 O   0  0
    1.5177  -12.6837    0.0000 C   0  0  1  0  0  0
    0.8093  -12.2739    0.0000 O   0  0
    1.5177  -13.5067    0.0000 C   0  0  1  0  0  0
    0.0939  -12.6837    0.0000 C   0  0  1  0  0  0
    0.8093  -13.9165    0.0000 C   0  0  2  0  0  0
    2.2296  -13.9165    0.0000 O   0  0
    0.0939  -13.5067    0.0000 C   0  0  2  0  0  0
   -0.6139  -12.2739    0.0000 C   0  0
    0.8093  -14.7360    0.0000 O   0  0
   -0.6139  -13.9165    0.0000 O   0  0
   -1.3224  -12.6837    0.0000 O   0  0
    6.3985   -9.4224    0.0000 C   0  0
    5.4016   -9.4242    0.0000 C   0  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 16 13  1  1
 15 17  2  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  0
 20 24  1  1
 21 25  1  1
 23 26  1  6
 24 27  1  0
 28 26  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 31 35  1  1
 32 36  1  1
 34 37  1  6
 35 38  1  0
  6  7  1  0
  8  9  2  0
 14 15  1  0
 21 23  1  0
 32 34  1  0
  1  2  1  0
 10 39  1  0
  1  3  1  0
 10 40  1  0
M  END
> <Source_Id>
C09257

> <Synonyms>
Decuroside III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decuroside III

> <Canonical_Smiles>
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H]3Cc4cc5C=CC(=O)Oc5cc4O3

> <MMDid>
6259

> <Molecular_Formula>
C26H34O14

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.19486

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    5.7776  -11.5676    0.0000 C   0  0
    5.7707  -12.3951    0.0000 C   0  0
    6.4879  -11.1572    0.0000 C   0  0
    5.0672  -11.1503    0.0000 C   0  0
    6.4810  -12.8055    0.0000 C   0  0
    5.0569  -12.8020    0.0000 O   0  0
    7.2017  -11.5710    0.0000 C   0  0
    4.3500  -11.5572    0.0000 C   0  0  1  0  0  0
    7.1948  -12.3917    0.0000 C   0  0
    4.3431  -12.3848    0.0000 C   0  0
    7.9190  -11.1676    0.0000 C   0  0
    3.6431  -11.1400    0.0000 O   0  0
    7.9086  -12.8055    0.0000 O   0  0
    3.6293  -12.7883    0.0000 C   0  0
    4.3328  -13.2745    0.0000 C   0  0
    8.6259  -11.5814    0.0000 C   0  0
    2.9293  -11.5469    0.0000 C   0  0
    8.6190  -12.4020    0.0000 C   0  0
    2.2155  -11.1262    0.0000 C   0  0
    2.9224  -12.3676    0.0000 O   0  0
    9.3328  -12.8158    0.0000 O   0  0
    1.5052  -11.5331    0.0000 C   0  0
    0.7948  -11.1158    0.0000 C   0  0
    1.4983  -12.3538    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  1
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  2  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
  7  9  2  0
  8 10  1  0
 16 18  1  0
M  END
> <Source_Id>
C09258

> <Synonyms>
Decursin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decursin

> <Canonical_Smiles>
CC(=CC(=O)O[C@H]1Cc2cc3C=CC(=O)Oc3cc2OC1(C)C)C

> <MMDid>
6260

> <Molecular_Formula>
C19H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.131075

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    2.9559  -12.3418    0.0000 C   0  0
    2.9559  -11.5211    0.0000 C   0  0  2  0  0  0
    3.6697  -12.7487    0.0000 O   0  0
    2.2421  -12.7487    0.0000 C   0  0
    2.9628  -13.3073    0.0000 C   0  0
    3.6697  -11.1073    0.0000 C   0  0
    2.2421  -11.1073    0.0000 O   0  0
    4.3663  -12.3384    0.0000 C   0  0
    4.3732  -11.5177    0.0000 C   0  0
    5.0697  -12.7556    0.0000 C   0  0
    5.0904  -11.1142    0.0000 C   0  0
    5.7835  -12.3522    0.0000 C   0  0
    5.7939  -11.5349    0.0000 C   0  0
    6.4835  -12.7694    0.0000 O   0  0
    6.5077  -11.1349    0.0000 C   0  0
    7.1973  -12.3763    0.0000 C   0  0
    7.2111  -11.5591    0.0000 C   0  0
    7.9042  -12.7935    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  6  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  8  9  1  0
 12 13  2  0
 16 17  1  0
M  END
> <Source_Id>
C09259

> <Synonyms>
Decursinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decursinol

> <Canonical_Smiles>
CC1(C)Oc2cc3OC(=O)C=Cc3cc2C[C@@H]1O

> <MMDid>
6261

> <Molecular_Formula>
C14H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.08921

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    5.3997  -11.2576    0.0000 C   0  0
    5.4169  -12.0818    0.0000 C   0  0  2  0  0  0
    6.1066  -10.8197    0.0000 C   0  0
    4.6790  -10.8611    0.0000 C   0  0
    4.7100  -12.5094    0.0000 C   0  0  2  0  0  0
    6.1376  -12.4818    0.0000 O   0  0
    6.0893   -9.9956    0.0000 C   0  0
    6.8307  -11.2163    0.0000 O   0  0
    3.9721  -11.2852    0.0000 O   0  0
    4.6549  -10.0335    0.0000 C   0  0
    3.9893  -12.1094    0.0000 C   0  0
    4.7273  -13.3335    0.0000 O   0  0
    6.1549  -13.3059    0.0000 C   0  0
    5.3583   -9.6025    0.0000 C   0  0
    6.7928   -9.5714    0.0000 C   0  0
    7.5342  -10.7852    0.0000 C   0  0
    3.2824  -12.5370    0.0000 C   0  0
    3.2583  -11.6439    0.0000 C   0  0
    4.0204  -13.7611    0.0000 C   0  0
    6.8790  -13.7059    0.0000 C   0  0
    5.4480  -13.7335    0.0000 O   0  0
    7.5169   -9.9645    0.0000 C   0  0
    8.2617  -11.1852    0.0000 O   0  0
    3.2997  -13.3611    0.0000 C   0  0
    4.0376  -14.5852    0.0000 O   0  0
    2.5928  -13.7887    0.0000 C   0  0
    1.8686  -13.3887    0.0000 C   0  0
    2.6100  -14.6128    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  2  0
 16 23  2  0
 19 24  1  0
 19 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  9 11  1  0
 10 14  2  0
 16 22  1  0
M  END
> <Source_Id>
C09260

> <Synonyms>
Dihydrosamidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrosamidin

> <Canonical_Smiles>
CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3C=CC(=O)Oc23

> <MMDid>
6262

> <Molecular_Formula>
C21H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.152205

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    5.4395  -11.2667    0.0000 C   0  0
    5.4258  -12.0874    0.0000 C   0  0  2  0  0  0
    6.1568  -10.8632    0.0000 C   0  0
    4.7326  -10.8460    0.0000 C   0  0
    4.7085  -12.4874    0.0000 C   0  0  2  0  0  0
    6.1326  -12.5115    0.0000 O   0  0
    6.1706  -10.0426    0.0000 C   0  0
    6.8602  -11.2839    0.0000 O   0  0
    4.0154  -11.2460    0.0000 O   0  0
    4.7430  -10.0219    0.0000 C   0  0
    4.0051  -12.0667    0.0000 C   0  0
    4.6947  -13.3115    0.0000 O   0  0
    6.1223  -13.3357    0.0000 C   0  0
    5.4602   -9.6184    0.0000 C   0  0
    6.8878   -9.6426    0.0000 C   0  0
    7.5775  -10.8839    0.0000 C   0  0
    3.1913  -11.6115    0.0000 C   0  0
    3.2809  -12.4667    0.0000 C   0  0
    3.9740  -13.7150    0.0000 C   0  0
    6.8292  -13.7598    0.0000 C   0  0
    5.4016  -13.7391    0.0000 O   0  0
    7.5913  -10.0667    0.0000 C   0  0
    8.2844  -11.3115    0.0000 O   0  0
    3.2671  -13.2908    0.0000 C   0  0
    3.9602  -14.5391    0.0000 O   0  0
    7.5499  -13.3598    0.0000 C   0  0
    2.5464  -13.6908    0.0000 C   0  0
    8.2568  -13.7839    0.0000 C   0  0
    7.5637  -12.5357    0.0000 C   0  0
    1.8395  -13.2667    0.0000 C   0  0
    2.5326  -14.5150    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  2  0
 16 23  2  0
 19 24  1  0
 19 25  2  0
 20 26  2  0
 24 27  2  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
  9 11  1  0
 10 14  2  0
 16 22  1  0
M  END
> <Source_Id>
C09261

> <Synonyms>
Disenecionyl cis-khellactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Disenecionyl cis-khellactone

> <Canonical_Smiles>
CC(=CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2ccc3C=CC(=O)Oc3c12)C

> <MMDid>
6263

> <Molecular_Formula>
C24H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.167855

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    5.1056  -11.1899    0.0000 C   0  0
    5.0815  -12.0140    0.0000 C   0  0  2  0  0  0
    5.8366  -10.7899    0.0000 C   0  0
    4.4056  -10.7519    0.0000 C   0  0
    4.3539  -12.4037    0.0000 C   0  0  2  0  0  0
    5.7849  -12.4485    0.0000 O   0  0
    5.8642   -9.9588    0.0000 C   0  0
    6.5435  -11.2313    0.0000 O   0  0
    3.6815  -11.1450    0.0000 O   0  0
    4.4228   -9.9175    0.0000 C   0  0
    3.6539  -11.9692    0.0000 C   0  0
    4.3263  -13.2313    0.0000 O   0  0
    5.7608  -13.2795    0.0000 C   0  0
    5.1539   -9.5244    0.0000 C   0  0
    6.5987   -9.5726    0.0000 C   0  0
    7.2780  -10.8382    0.0000 C   0  0
    2.9194  -11.5347    0.0000 C   0  0
    2.9090  -12.3554    0.0000 C   0  0
    3.5953  -13.6244    0.0000 C   0  0
    6.4642  -13.7175    0.0000 C   0  0
    5.0263  -13.6726    0.0000 O   0  0
    7.3056  -10.0071    0.0000 C   0  0
    7.9884  -11.2830    0.0000 O   0  0
    2.8953  -13.1864    0.0000 C   0  0  3  0  0  0
    3.5677  -14.4519    0.0000 O   0  0
    2.8918  -13.9761    0.0000 C   0  0
    2.1608  -13.5795    0.0000 O   0  0
    2.2056  -12.7519    0.0000 C   0  0
    2.8780  -14.8037    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  2  0
 16 23  2  0
 19 24  1  0
 19 25  2  0
 24 26  1  0
 24 27  1  4
 24 28  1  0
 26 29  1  0
  9 11  1  0
 10 14  2  0
 16 22  1  0
 26 27  1  0
M  END
> <Source_Id>
C09262

> <Synonyms>
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin

> <Canonical_Smiles>
CC1OC1(C)C(=O)O[C@@H]2[C@H](OC(=O)C)c3c(OC2(C)C)ccc4C=CC(=O)Oc34

> <MMDid>
6264

> <Molecular_Formula>
C21H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.13147

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.1552   -0.3483    0.0000 C   0  0
    0.1862    0.4724    0.0000 C   0  0
   -0.5724   -0.7483    0.0000 C   0  0
    0.8552   -0.7897    0.0000 O   0  0
   -0.5207    0.9103    0.0000 C   0  0
    0.9138    0.8586    0.0000 C   0  0
   -1.2793   -0.3103    0.0000 C   0  0
    1.5828   -0.4000    0.0000 C   0  0
   -1.2517    0.5207    0.0000 C   0  0
    1.6138    0.4241    0.0000 C   0  0
   -2.0103   -0.7034    0.0000 O   0  0
    2.2862   -0.8414    0.0000 O   0  0
   -1.9586    0.9552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09263
CPD-8097

> <Synonyms>
Esculetin
 Aesculetin
esculetin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Esculetin

> <Canonical_Smiles>
Oc1cc2OC(=O)C=Cc2cc1O

> <MMDid>
6265

> <Molecular_Formula>
C9H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.02661

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   29.2815  -16.5546    0.0000 C   0  0
   29.2815  -15.1514    0.0000 C   0  0
   30.4742  -14.4499    0.0000 C   0  0
   31.7370  -15.1514    0.0000 C   0  0
   31.7370  -16.5546    0.0000 C   0  0
   30.4742  -17.2562    0.0000 C   0  0
   32.9297  -14.4499    0.0000 O   0  0
   34.1224  -15.1514    0.0000 C   0  0
   34.1224  -16.5546    0.0000 C   0  0
   32.9297  -17.2562    0.0000 C   0  0
   28.0888  -17.2562    0.0000 O   0  0
   35.3151  -14.4499    0.0000 O   0  0
   28.0888  -14.4499    0.0000 O   0  0
   26.8961  -16.5546    0.0000 C   0  0  1  0  0  0
   25.7034  -17.2562    0.0000 C   0  0  1  0  0  0
   24.4406  -16.5546    0.0000 C   0  0  2  0  0  0
   24.4406  -15.1514    0.0000 C   0  0  1  0  0  0
   25.6333  -14.4499    0.0000 C   0  0  2  0  0  0
   26.8961  -15.1514    0.0000 O   0  0
   25.6160  -13.0468    0.0000 C   0  0
   23.2313  -17.2662    0.0000 O   0  0
   23.2225  -14.4548    0.0000 O   0  0
   25.7207  -18.6592    0.0000 O   0  0
   24.4054  -12.3676    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  1 11  1  0
  8 12  2  0
  2 13  1  0
 14 11  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 18 20  1  1
 16 21  1  1
 17 22  1  6
 15 23  1  6
 20 24  1  0
M  END
> <Source_Id>
C09264

> <Synonyms>
Esculin
 Esculoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Esculin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6266

> <Molecular_Formula>
C15H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.079435

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.3828   -0.2724    0.0000 C   0  0
    0.3793    0.5552    0.0000 C   0  0
   -0.3276   -0.6897    0.0000 C   0  0
    1.1000   -0.6793    0.0000 O   0  0
   -0.3379    0.9690    0.0000 C   0  0
    1.0931    0.9724    0.0000 C   0  0
   -1.0483   -0.2828    0.0000 C   0  0
   -0.3207   -1.5207    0.0000 O   0  0
    1.8138   -0.2690    0.0000 C   0  0
   -1.0552    0.5448    0.0000 C   0  0
    1.8138    0.5586    0.0000 C   0  0
   -1.7621   -0.7034    0.0000 O   0  0
    2.5345   -0.6759    0.0000 O   0  0
   -1.7759    0.9586    0.0000 O   0  0
   -2.4897    0.5379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  9 13  2  0
 10 14  1  0
 14 15  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09265

> <Synonyms>
Fraxetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fraxetin

> <Canonical_Smiles>
COc1cc2C=CC(=O)Oc2c(O)c1O

> <MMDid>
6267

> <Molecular_Formula>
C10H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.037175

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    6.1848  -10.8371    0.0000 C   0  0
    5.4676  -11.2440    0.0000 C   0  0
    6.1883  -10.0129    0.0000 C   0  0
    6.8917  -11.2509    0.0000 O   0  0
    5.4641  -12.0681    0.0000 O   0  0
    4.7572  -10.8302    0.0000 C   0  0
    5.4779   -9.5957    0.0000 C   0  0
    6.9055   -9.6095    0.0000 C   0  0
    7.6055  -10.8474    0.0000 C   0  0
    4.6883  -12.5957    0.0000 C   0  0  2  0  0  0
    4.7607  -10.0026    0.0000 C   0  0
    4.0400  -11.2405    0.0000 O   0  0
    7.6124  -10.0267    0.0000 C   0  0
    8.3193  -11.2647    0.0000 O   0  0
    3.9745  -12.1819    0.0000 O   0  0
    4.6883  -13.4198    0.0000 C   0  0  1  0  0  0
    4.0469   -9.5888    0.0000 O   0  0
    3.2572  -12.5957    0.0000 C   0  0  1  0  0  0
    3.9745  -13.8302    0.0000 C   0  0  1  0  0  0
    5.4020  -13.8302    0.0000 O   0  0
    3.3296   -9.9957    0.0000 C   0  0
    3.2572  -13.4198    0.0000 C   0  0  2  0  0  0
    2.5434  -12.1819    0.0000 C   0  0
    3.9745  -14.6578    0.0000 O   0  0
    2.5434  -13.8336    0.0000 O   0  0
    1.8296  -12.5922    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  6
 22 25  1  6
 23 26  1  0
  7 11  2  0
  9 13  1  0
 19 22  1  0
M  END
> <Source_Id>
C09266

> <Synonyms>
Fraxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fraxin

> <Canonical_Smiles>
COc1cc2C=CC(=O)Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1O

> <MMDid>
6268

> <Molecular_Formula>
C16H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.09

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.3483    0.2379    0.0000 C   0  0
    0.3517   -0.5862    0.0000 C   0  0
   -0.3724    0.6483    0.0000 C   0  0
    1.0621    0.6586    0.0000 C   0  0
   -0.3552   -1.0069    0.0000 C   0  0
    1.0690   -0.9931    0.0000 O   0  0
   -1.0862    0.2207    0.0000 C   0  0
    1.7793    0.2483    0.0000 C   0  0
   -1.0759   -0.6069    0.0000 C   0  0
    1.7828   -0.5793    0.0000 C   0  0
   -1.8793    0.4690    0.0000 C   0  0
    2.4966    0.6690    0.0000 C   0  0
   -1.8621   -0.8724    0.0000 O   0  0
    2.5069   -0.9862    0.0000 O   0  0
   -2.3586   -0.2069    0.0000 C   0  0
    3.2172    0.2586    0.0000 C   0  0
    1.9345    1.3241    0.0000 C   0  0
    2.9483    1.3241    0.0000 C   0  0
   -3.1897   -0.2172    0.0000 C   0  0
    3.9310    0.6793    0.0000 C   0  0
   -3.5931   -0.9414    0.0000 C   0  0
   -3.6379    0.4828    0.0000 C   0  0
   -4.0172   -0.2276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 12 18  1  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 19 22  1  0
 19 23  1  0
  7  9  1  0
  8 10  1  0
 13 15  1  0
M  END
> <Source_Id>
C09267
DB02205

> <Synonyms>
Heliettin
6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Heliettin

> <Canonical_Smiles>
CC(C)(O)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C

> <MMDid>
6269

> <Molecular_Formula>
C19H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.15181

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    0.2310   -0.2379    0.0000 C   0  0
    0.2000    0.5862    0.0000 C   0  0
   -0.4621   -0.6897    0.0000 C   0  0
    0.9586   -0.6241    0.0000 O   0  0
   -0.5379    0.9690    0.0000 C   0  0
    0.8966    1.0207    0.0000 C   0  0
   -1.1966   -0.3034    0.0000 C   0  0
    1.6586   -0.1828    0.0000 C   0  0
   -1.2345    0.5241    0.0000 C   0  0
    1.6276    0.6379    0.0000 C   0  0
   -1.8966   -0.7517    0.0000 O   0  0
    2.3897   -0.5724    0.0000 O   0  0
   -2.6310   -0.3724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 11 13  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09268

> <Synonyms>
Herniarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Herniarin

> <Canonical_Smiles>
COc1ccc2C=CC(=O)Oc2c1

> <MMDid>
6270

> <Molecular_Formula>
C10H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.047345

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.7207   -0.1793    0.0000 C   0  0
    0.0000    0.2310    0.0000 C   0  0
   -1.4310    0.2448    0.0000 C   0  0
   -0.7310   -1.0069    0.0000 O   0  0
    0.0103    1.0552    0.0000 C   0  0
    0.7069   -0.1966    0.0000 O   0  0
   -1.4207    1.0724    0.0000 C   0  0
   -2.2241   -0.0034    0.0000 O   0  0
   -0.0138   -1.4276    0.0000 C   0  0
   -0.7034    1.4793    0.0000 C   0  0
    0.7345    1.4552    0.0000 C   0  0
    1.4310    0.2069    0.0000 C   0  0
   -2.2069    1.3414    0.0000 C   0  0
   -2.7034    0.6759    0.0000 C   0  0
    0.7069   -1.0207    0.0000 C   0  0
    1.4448    1.0345    0.0000 C   0  0
    2.1414   -0.2207    0.0000 O   0  0
    1.4207   -1.4414    0.0000 C   0  0
    2.1448   -1.0345    0.0000 C   0  0
    1.4138   -2.2690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  2  0
 12 17  2  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
  7 10  2  0
 12 16  1  0
 13 14  2  0
M  END
> <Source_Id>
C09269

> <Synonyms>
Imperatorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imperatorin

> <Canonical_Smiles>
CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C

> <MMDid>
6271

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    4.6913  -11.2564    0.0000 C   0  0
    4.7016  -12.0770    0.0000 C   0  0  2  0  0  0
    5.3982  -10.8288    0.0000 C   0  0
    3.9740  -10.8564    0.0000 C   0  0
    3.9947  -12.4977    0.0000 C   0  0  2  0  0  0
    5.4223  -12.4805    0.0000 O   0  0
    5.3844  -10.0081    0.0000 C   0  0
    6.1120  -11.2288    0.0000 O   0  0
    3.2671  -11.2770    0.0000 O   0  0
    3.9568  -10.0288    0.0000 C   0  0
    3.2809  -12.0977    0.0000 C   0  0
    4.0085  -13.3219    0.0000 O   0  0
    5.4326  -13.3046    0.0000 C   0  0
    4.6637   -9.6081    0.0000 C   0  0
    6.0913   -9.5908    0.0000 C   0  0
    6.8189  -10.8115    0.0000 C   0  0
    2.5706  -12.5184    0.0000 C   0  0
    2.5464  -11.5633    0.0000 C   0  0
    3.2982  -13.7460    0.0000 C   0  0
    6.1533  -13.7046    0.0000 C   0  0
    4.7258  -13.7253    0.0000 O   0  0
    6.8051   -9.9908    0.0000 C   0  0
    7.5361  -11.2150    0.0000 O   0  0
    2.5775  -13.3426    0.0000 C   0  0
    3.3120  -14.5701    0.0000 O   0  0
    6.8602  -13.2839    0.0000 C   0  0
    7.5809  -13.6874    0.0000 C   0  0
    6.8499  -12.4598    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  2  0
 16 23  2  0
 19 24  1  0
 19 25  2  0
 20 26  2  0
 26 27  1  0
 26 28  1  0
  9 11  1  0
 10 14  2  0
 16 22  1  0
M  END
> <Source_Id>
C09270

> <Synonyms>
Isosamidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isosamidin

> <Canonical_Smiles>
CC(=CC(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)Oc2ccc3C=CC(=O)Oc3c12)C

> <MMDid>
6272

> <Molecular_Formula>
C21H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.136555

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.2655    0.4172    0.0000 C   0  0
    0.2759   -0.4069    0.0000 C   0  0
   -0.4586    0.8241    0.0000 C   0  0
    0.9724    0.8414    0.0000 C   0  0
   -0.4345   -0.8345    0.0000 C   0  0
    0.9931   -0.8069    0.0000 O   0  0
   -1.1690    0.3966    0.0000 C   0  0
   -0.4690    1.6517    0.0000 O   0  0
    1.6931    0.4345    0.0000 C   0  0
   -1.1552   -0.4345    0.0000 C   0  0
   -0.4172   -1.6621    0.0000 O   0  0
    1.7035   -0.3897    0.0000 C   0  0
    0.2379    2.0759    0.0000 C   0  0
   -1.8690   -0.8586    0.0000 O   0  0
    2.4276   -0.7931    0.0000 O   0  0
   -2.5931   -0.4586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  2  0
 14 16  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C09271

> <Synonyms>
Leptodactylone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leptodactylone

> <Canonical_Smiles>
COc1cc(OC)c2C=CC(=O)Oc2c1O

> <MMDid>
6273

> <Molecular_Formula>
C11H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.052825

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    5.9273  -11.2099    0.0000 C   0  0
    6.6356  -10.7816    0.0000 C   0  0
    5.1948  -10.8092    0.0000 C   0  0
    5.7721  -12.0286    0.0000 C   0  0
    6.6218   -9.9560    0.0000 C   0  0
    7.3578  -11.1858    0.0000 O   0  0
    4.5906  -11.3789    0.0000 O   0  0
    5.1741   -9.9836    0.0000 C   0  0
    4.9431  -12.1320    0.0000 C   0  0  2  0  0  0
    5.8893   -9.5518    0.0000 C   0  0
    7.3294   -9.5311    0.0000 C   0  0
    8.0653  -10.7609    0.0000 C   0  0
    4.2209  -12.5500    0.0000 C   0  0
    8.0550   -9.9319    0.0000 C   0  0
    8.7944  -11.1651    0.0000 O   0  0
    4.2209  -13.3824    0.0000 O   0  0
    3.4988  -13.8004    0.0000 C   0  0
    2.7767  -13.3824    0.0000 C   0  0
    3.4988  -14.6329    0.0000 O   0  0
    2.0553  -13.8004    0.0000 C   0  0
    1.3297  -13.3824    0.0000 C   0  0
    2.0553  -14.6329    0.0000 C   0  0
    3.6394  -11.9923    0.0000 C   0  0
    3.5097  -12.8753    0.0000 C   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  9 13  1  1
 11 14  2  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
  7  9  1  0
  8 10  2  0
 12 14  1  0
  1  2  1  0
 13 23  1  0
  1  3  2  0
 13 24  1  0
M  END
> <Source_Id>
C09272

> <Synonyms>
Libanorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Libanorin

> <Canonical_Smiles>
CC(=CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)ccc3C=CC(=O)Oc23)C

> <MMDid>
6274

> <Molecular_Formula>
C19H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.131075

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   15.6566  -13.5538    0.0000 C   0  0
   16.3669  -13.9607    0.0000 C   0  0
   15.6531  -12.7365    0.0000 C   0  0
   14.9462  -13.9641    0.0000 O   0  0
   17.0704  -13.5434    0.0000 C   0  0
   16.3704  -14.7814    0.0000 O   0  0
   16.3600  -12.3193    0.0000 C   0  0
   14.9462  -12.3296    0.0000 C   0  0
   14.2393  -13.5538    0.0000 C   0  0
   17.0738  -12.7296    0.0000 C   0  0
   17.7738  -13.9572    0.0000 O   0  0
   15.6635  -15.1952    0.0000 C   0  0
   14.2393  -12.7365    0.0000 C   0  0
   13.4152  -13.9331    0.0000 C   0  0
   14.2428  -14.4710    0.0000 C   0  0
   17.7807  -12.3262    0.0000 C   0  0
   18.4807  -13.5503    0.0000 C   0  0
   18.4842  -12.7331    0.0000 C   0  0
   19.1945  -13.9641    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 16 18  2  0
 17 19  2  0
  7 10  1  0
  9 13  1  0
 17 18  1  0
M  END
> <Source_Id>
C09273

> <Synonyms>
Luvangetin
 10-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luvangetin

> <Canonical_Smiles>
COc1c2OC(=O)C=Cc2cc3C=CC(C)(C)Oc13

> <MMDid>
6275

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    5.2498  -12.8119    0.0000 C   0  0  1  0  0  0
    5.6826  -12.2323    0.0000 C   0  0  2  0  0  0
    5.8298  -13.2749    0.0000 C   0  0
    6.3553  -12.6627    0.0000 C   0  0  2  0  0  0
    6.8332  -12.1570    0.0000 C   0  0  2  0  0  0
    7.4542  -12.6310    0.0000 C   0  0
    7.0694  -11.3595    0.0000 C   0  0
    3.4320  -12.3890    0.0000 C   0  0
    4.1121  -13.3427    0.0000 N   0  0
    3.4328  -13.1090    0.0000 C   0  0
    2.8052  -12.0294    0.0000 C   0  0
    2.8052  -13.4769    0.0000 C   0  0
    2.1878  -12.3890    0.0000 C   0  0
    2.1878  -13.1090    0.0000 C   0  0
    4.5323  -12.7639    0.0000 C   0  0
    4.1246  -12.1785    0.0000 C   0  0
    4.3246  -11.4838    0.0000 C   0  0
    4.9894  -11.2117    0.0000 C   0  0
    5.6159  -11.5582    0.0000 N   0  0
    6.1333  -10.5876    0.0000 C   0  0
    7.8805  -11.1692    0.0000 C   0  0
    1.5667  -13.4625    0.0000 O   0  0
    0.9500  -13.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  2  5  1  0
 16  8  1  0
 15  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 10  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 15  1  1  0
 17 18  1  0
 18 19  1  0
  2 19  1  1
 19 20  1  1
  4 20  1  1
  4  6  1  0
  7 21  1  0
  5  7  1  1
  3  4  1  0
 14 22  1  0
  5  6  1  0
 22 23  1  0
M  END
> <Source_Id>
C09274

> <Synonyms>
Tabernanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tabernanthine

> <Canonical_Smiles>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CCc4c3[nH]c5cc(OC)ccc45)C2

> <MMDid>
6276

> <Molecular_Formula>
C20H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.204513

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    0.7138    0.1793    0.0000 C   0  0
    0.7207   -0.6483    0.0000 C   0  0
    1.4276    0.5931    0.0000 C   0  0
   -0.0103    0.5828    0.0000 C   0  0
    0.0103   -1.0724    0.0000 C   0  0
    1.4379   -1.0586    0.0000 O   0  0
    1.4241    1.4207    0.0000 C   0  0
    2.1448    0.1862    0.0000 C   0  0
   -0.7207    0.1621    0.0000 C   0  0
   -0.0172    1.4138    0.0000 O   0  0
   -0.7103   -0.6724    0.0000 C   0  0
    0.0207   -1.9035    0.0000 C   0  0
    2.1517   -0.6379    0.0000 C   0  0
    2.1414    1.8379    0.0000 C   0  0
    0.7034    1.8310    0.0000 C   0  0
   -1.4414    0.5655    0.0000 C   0  0
   -1.4241   -1.0931    0.0000 O   0  0
   -0.6897   -2.3310    0.0000 C   0  0
    2.8724   -1.0517    0.0000 O   0  0
    2.1345    2.6690    0.0000 C   0  0
    0.6966    2.6586    0.0000 C   0  0
   -2.1552    0.1414    0.0000 C   0  0
   -1.4517    1.3966    0.0000 O   0  0
   -0.6759   -3.1586    0.0000 C   0  0
    1.4138    3.0759    0.0000 C   0  0
   -2.8793    0.5483    0.0000 C   0  0
   -1.3897   -3.5793    0.0000 C   0  0
    0.0414   -3.5621    0.0000 C   0  0
   -3.5931    0.1241    0.0000 C   0  0
   -2.8897    1.3793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
 16 22  1  0
 16 23  2  0
 18 24  2  0
 20 25  2  0
 22 26  1  0
 24 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
  8 13  1  0
  9 11  1  0
 21 25  1  0
M  END
> <Source_Id>
C09275

> <Synonyms>
Mammeisin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mammeisin

> <Canonical_Smiles>
CC(C)CC(=O)c1c(O)c(CC=C(C)C)c2OC(=O)C=C(c3ccccc3)c2c1O

> <MMDid>
6277

> <Molecular_Formula>
C25H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.178025

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.7344  -11.5942    0.0000 C   0  0
    4.7068  -12.4329    0.0000 C   0  0
    5.4654  -11.2011    0.0000 C   0  0
    3.9441  -11.3080    0.0000 C   0  0
    5.4137  -12.8680    0.0000 C   0  0
    3.8992  -12.6646    0.0000 O   0  0
    6.1765  -11.6425    0.0000 C   0  0
    3.4295  -11.9708    0.0000 C   0  0  2  0  0  0
    6.1489  -12.4708    0.0000 C   0  0
    6.9049  -11.2528    0.0000 C   0  0
    2.5943  -11.9398    0.0000 C   0  0
    6.8462  -12.9128    0.0000 O   0  0
    7.6090  -11.6907    0.0000 C   0  0
    2.1592  -12.6508    0.0000 C   0  0
    2.2322  -11.2390    0.0000 C   0  0
    1.8557  -11.9501    0.0000 O   0  0
    7.5814  -12.5191    0.0000 C   0  0
    8.2890  -12.9611    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 17 18  2  0
  6  8  1  0
  7  9  2  0
 13 17  1  0
M  END
> <Source_Id>
C09276

> <Synonyms>
Marmesin
 (+)-Marmesin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Marmesin

> <Canonical_Smiles>
CC(C)(O)[C@@H]1Cc2cc3C=CC(=O)Oc3cc2O1

> <MMDid>
6278

> <Molecular_Formula>
C14H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.08921

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    4.1225  -11.5121    0.0000 C   0  0  1  0  0  0
    3.8639  -12.3017    0.0000 C   0  0  2  0  0  0
    3.4501  -11.0259    0.0000 C   0  0  2  0  0  0
    4.2536  -10.7017    0.0000 O   0  0
    4.5811  -12.7155    0.0000 C   0  0
    3.0363  -12.3017    0.0000 O   0  0
    2.7742  -11.5121    0.0000 C   0  0
    3.4501  -10.1983    0.0000 C   0  0
    4.5846  -13.5466    0.0000 C   0  0
    5.2984  -12.2948    0.0000 C   0  0
    1.9846  -11.2603    0.0000 O   0  0
    5.3053  -13.9534    0.0000 C   0  0
    3.8742  -13.9638    0.0000 O   0  0
    6.0191  -12.7121    0.0000 C   0  0
    6.0156  -13.5362    0.0000 C   0  0
    3.1536  -13.5535    0.0000 C   0  0
    6.7363  -12.2983    0.0000 C   0  0
    6.7294  -13.9466    0.0000 O   0  0
    7.4467  -12.7155    0.0000 C   0  0
    7.4467  -13.5397    0.0000 C   0  0
    8.1639  -13.9569    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  2  0
  7 11  2  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
  3  4  1  0
  6  7  1  0
 14 15  2  0
 19 20  1  0
M  END
> <Source_Id>
C09277

> <Synonyms>
Micromelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Micromelin

> <Canonical_Smiles>
COc1cc2OC(=O)C=Cc2cc1[C@@H]3OC(=O)[C@@]4(C)O[C@@H]34

> <MMDid>
6279

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.7032  -11.6539    0.0000 C   0  0
    4.6963  -12.4856    0.0000 C   0  0
    5.4136  -11.2401    0.0000 C   0  0
    3.9129  -11.3918    0.0000 C   0  0
    5.4101  -12.9070    0.0000 C   0  0
    3.9026  -12.7415    0.0000 O   0  0
    6.1350  -11.6573    0.0000 C   0  0
    3.4156  -12.0649    0.0000 C   0  0  1  0  0  0
    6.1316  -12.4856    0.0000 C   0  0
    6.8565  -11.2504    0.0000 C   0  0
    2.5873  -12.0614    0.0000 C   0  0
    6.8461  -12.9070    0.0000 O   0  0
    7.5744  -11.6642    0.0000 C   0  0
    2.1659  -12.7760    0.0000 C   0  0
    2.1522  -11.3228    0.0000 C   0  0
    1.8556  -12.0752    0.0000 O   0  0
    7.5675  -12.4925    0.0000 C   0  0
    8.2889  -12.9174    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  1
  9 12  1  0
 10 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 17 18  2  0
  6  8  1  0
  7  9  2  0
 13 17  1  0
M  END
> <Source_Id>
C09278

> <Synonyms>
Nodakenetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nodakenetin

> <Canonical_Smiles>
CC(C)(O)[C@H]1Cc2cc3C=CC(=O)Oc3cc2O1

> <MMDid>
6280

> <Molecular_Formula>
C14H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.08921

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    6.5105  -10.9685    0.0000 C   0  0
    6.5311  -11.7871    0.0000 C   0  0
    5.7264  -10.7348    0.0000 C   0  0
    7.2049  -10.5458    0.0000 C   0  0
    7.2462  -12.1794    0.0000 C   0  0
    5.7609  -12.0587    0.0000 O   0  0
    5.2582  -11.4126    0.0000 C   0  0  1  0  0  0
    7.9207  -10.9341    0.0000 C   0  0
    7.9448  -11.7464    0.0000 C   0  0
    4.5730  -10.9250    0.0000 C   0  0
    8.6116  -10.5148    0.0000 C   0  0
    8.6496  -12.1380    0.0000 O   0  0
    3.7810  -11.3555    0.0000 O   0  0
    5.0216  -10.3109    0.0000 C   0  0
    3.9903  -10.3284    0.0000 C   0  0
    9.3274  -10.9038    0.0000 C   0  0
    9.3405  -11.7154    0.0000 C   0  0
    2.9177  -11.8057    0.0000 C   0  0  2  0  0  0
   10.0597  -12.1070    0.0000 O   0  0
    2.2122  -11.4038    0.0000 O   0  0
    2.9177  -12.6277    0.0000 C   0  0  1  0  0  0
    1.5074  -11.8057    0.0000 C   0  0  1  0  0  0
    2.2122  -13.0339    0.0000 C   0  0  2  0  0  0
    3.6259  -13.0339    0.0000 O   0  0
    1.5074  -12.6277    0.0000 C   0  0  2  0  0  0
    0.8027  -11.4003    0.0000 C   0  0
    2.2122  -13.8525    0.0000 O   0  0
    0.8027  -13.0374    0.0000 O   0  0
    0.0903  -11.8057    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 18 13  1  1
 17 19  2  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
  6  7  1  0
  8  9  2  0
 16 17  1  0
 23 25  1  0
M  END
> <Source_Id>
C09279

> <Synonyms>
Nodakenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nodakenin

> <Canonical_Smiles>
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2Cc3cc4C=CC(=O)Oc4cc3O2

> <MMDid>
6281

> <Molecular_Formula>
C20H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.142035

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.5138    0.4414    0.0000 C   0  0
   -0.1966    0.0310    0.0000 C   0  0
    0.5276    1.2655    0.0000 C   0  0
    1.2241    0.0172    0.0000 O   0  0
   -0.9103    0.4448    0.0000 C   0  0
   -0.2000   -0.8034    0.0000 C   0  0
   -0.1862    1.6897    0.0000 C   0  0
    1.2483    1.6655    0.0000 C   0  0
    1.9448    0.4207    0.0000 C   0  0
   -0.9069    1.2759    0.0000 C   0  0
   -1.6310    0.0379    0.0000 O   0  0
   -0.9207   -1.2138    0.0000 C   0  0
    1.9586    1.2448    0.0000 C   0  0
    2.6586   -0.0069    0.0000 O   0  0
   -2.3483    0.4517    0.0000 C   0  0
   -0.9241   -2.0414    0.0000 C   0  0
   -1.6414   -2.4552    0.0000 C   0  0
   -0.2069   -2.4621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
  7 10  2  0
  9 13  1  0
M  END
> <Source_Id>
C09280

> <Synonyms>
Osthol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Osthol

> <Canonical_Smiles>
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C

> <MMDid>
6282

> <Molecular_Formula>
C15H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.109945

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    2.1586    0.0517    0.0000 C   0  0
    2.1310   -0.7724    0.0000 C   0  0
    1.4517    0.4897    0.0000 C   0  0
    2.8897    0.4448    0.0000 C   0  0
    1.4034   -1.1655    0.0000 C   0  0
    2.8345   -1.2103    0.0000 O   0  0
    0.7207    0.0931    0.0000 C   0  0
    3.5897    0.0034    0.0000 C   0  0
    0.7000   -0.7345    0.0000 C   0  0
    3.5621   -0.8207    0.0000 C   0  0
    0.0138    0.5310    0.0000 C   0  0
   -0.0310   -1.1276    0.0000 O   0  0
    4.2690   -1.2621    0.0000 O   0  0
   -0.7103    0.1345    0.0000 C   0  0
   -1.4172    0.5690    0.0000 C   0  0
   -2.1483    0.1724    0.0000 C   0  0
   -1.3966    1.4000    0.0000 C   0  0
   -2.8552    0.6103    0.0000 C   0  0
   -3.5862    0.2138    0.0000 C   0  0
   -4.2931    0.6483    0.0000 C   0  0
   -5.0207    0.2517    0.0000 C   0  0
   -4.2690    1.4793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09281

> <Synonyms>
Ostruthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ostruthin

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1cc2C=CC(=O)Oc2cc1O)\C)C

> <MMDid>
6283

> <Molecular_Formula>
C19H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.156895

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    4.6225  -12.4212    0.0000 C   0  0
    5.3432  -12.8316    0.0000 C   0  0
    3.9087  -12.8316    0.0000 C   0  0
    4.6191  -11.5936    0.0000 O   0  0
    5.3467  -13.6557    0.0000 C   0  0
    6.0570  -12.4178    0.0000 C   0  0
    3.9156  -13.6661    0.0000 C   0  0
    3.1156  -12.5799    0.0000 C   0  0
    5.3294  -11.1799    0.0000 C   0  0
    4.6294  -14.0764    0.0000 C   0  0
    6.0639  -14.0695    0.0000 O   0  0
    6.7742  -12.8247    0.0000 C   0  0
    3.1225  -13.9281    0.0000 O   0  0
    2.6294  -13.2557    0.0000 C   0  0
    6.0363  -11.6350    0.0000 C   0  0  1  0  0  0
    6.7777  -13.6523    0.0000 C   0  0
    6.4432  -10.9178    0.0000 C   0  0
    6.8605  -11.6350    0.0000 O   0  0
    7.4949  -14.0661    0.0000 O   0  0
    6.4398  -10.0936    0.0000 C   0  0
    7.2605  -10.9178    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
  7 10  2  0
 12 16  1  0
 13 14  1  0
 17 18  1  0
M  END
> <Source_Id>
C09282

> <Synonyms>
Oxypeucedanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxypeucedanin

> <Canonical_Smiles>
CC1(C)O[C@H]1COc2c3C=CC(=O)Oc3cc4occc24

> <MMDid>
6284

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.3276    0.2828    0.0000 C   0  0
   -0.3483   -0.5483    0.0000 C   0  0
   -1.1103    0.5586    0.0000 C   0  0
    0.4000    0.6759    0.0000 C   0  0
   -1.1448   -0.7828    0.0000 O   0  0
    0.3586   -0.9793    0.0000 C   0  0
   -1.6138   -0.1000    0.0000 C   0  0
   -1.3448    1.3552    0.0000 O   0  0
    1.1103    0.2448    0.0000 C   0  0
    1.0828   -0.5793    0.0000 C   0  0
   -2.4448   -0.0793    0.0000 C   0  0
   -0.7724    1.9586    0.0000 C   0  0
    1.8379    0.6310    0.0000 C   0  0
    1.7828   -1.0172    0.0000 O   0  0
   -2.8414    0.6517    0.0000 C   0  0
   -2.8793   -0.7828    0.0000 C   0  0
    2.5379    0.1966    0.0000 C   0  0
    2.5103   -0.6276    0.0000 C   0  0
    3.2138   -1.0655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  2  0
  5  7  1  0
  9 10  2  0
 17 18  1  0
M  END
> <Source_Id>
C09283

> <Synonyms>
Peucedanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peucedanin

> <Canonical_Smiles>
COc1c(oc2cc3OC(=O)C=Cc3cc12)C(C)C

> <MMDid>
6285

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    6.4853  -13.2000    0.0000 C   0  0
    7.1956  -13.6083    0.0000 C   0  0
    6.4811  -12.3708    0.0000 O   0  0
    5.7750  -13.6083    0.0000 O   0  0
    5.9765  -11.1586    0.0000 C   0  0
    5.8110  -11.9448    0.0000 C   0  0  2  0  0  0
    6.6697  -10.7414    0.0000 C   0  0
    5.2807  -10.7586    0.0000 C   0  0
    5.0110  -12.0345    0.0000 C   0  0  2  0  0  0
    6.6663   -9.9310    0.0000 C   0  0
    7.3765  -11.1414    0.0000 O   0  0
    4.6800  -11.3000    0.0000 O   0  0
    5.2635   -9.9448    0.0000 C   0  0
    4.2559  -12.5552    0.0000 C   0  0
    5.9558   -9.5345    0.0000 C   0  0
    7.3662   -9.5241    0.0000 C   0  0
    8.0731  -10.7310    0.0000 C   0  0
    4.2559  -13.3310    0.0000 O   0  0
    8.0696   -9.9207    0.0000 C   0  0
    8.7835  -11.1345    0.0000 O   0  0
    3.4386  -13.8310    0.0000 C   0  0
    2.7351  -13.4235    0.0000 C   0  0
    3.4386  -14.6414    0.0000 O   0  0
    2.0428  -13.8310    0.0000 C   0  0
    1.3393  -13.4235    0.0000 C   0  0
    2.0428  -14.6414    0.0000 C   0  0
    3.6203  -11.7841    0.0000 C   0  0
    3.3640  -12.5336    0.0000 C   0  0
  1  3  1  0
  1  2  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6  3  1  1
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  1
 10 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 16 19  2  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
  9 12  1  0
 13 15  2  0
 17 19  1  0
  1  4  2  0
 14 27  1  0
 14 28  1  0
M  END
> <Source_Id>
C09284

> <Synonyms>
Peucenidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peucenidin

> <Canonical_Smiles>
CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3C=CC(=O)Oc3c2[C@H]1OC(=O)C)C

> <MMDid>
6286

> <Molecular_Formula>
C21H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.136555

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.2655   -0.8138    0.0000 C   0  0
    0.4517   -0.4069    0.0000 C   0  0
   -0.9759   -0.3897    0.0000 C   0  0
   -0.4517   -1.6207    0.0000 C   0  0
    0.4655    0.4172    0.0000 C   0  0
    1.1621   -0.8310    0.0000 O   0  0
   -0.9690    0.4345    0.0000 C   0  0
   -1.6035   -0.9345    0.0000 O   0  0
   -1.2759   -1.6965    0.0000 C   0  0
   -0.2448    0.8448    0.0000 C   0  0
    1.1862    0.8207    0.0000 C   0  0
    1.8828   -0.4310    0.0000 C   0  0
   -1.6828    0.8586    0.0000 O   0  0
   -0.2379    1.6724    0.0000 O   0  0
    1.8966    0.3966    0.0000 C   0  0
    2.5931   -0.8552    0.0000 O   0  0
   -2.4069    0.4517    0.0000 C   0  0
    0.4828    2.0759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
  7 10  2  0
  8  9  1  0
 12 15  1  0
M  END
> <Source_Id>
C09285

> <Synonyms>
Pimpinellin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pimpinellin

> <Canonical_Smiles>
COc1c(OC)c2occc2c3OC(=O)C=Cc13

> <MMDid>
6287

> <Molecular_Formula>
C13H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.052825

$$$$

  SciTegic01210910582D

 36 42  0  0  1  0            999 V2000
    0.9586   -0.0069    0.0000 C   0  0  2  0  0  0
    0.1276   -0.0345    0.0000 C   0  0  2  0  0  0
    1.1655    0.7966    0.0000 C   0  0  1  0  0  0
    1.4586   -0.6621    0.0000 C   0  0  2  0  0  0
    1.5414    0.5897    0.0000 C   0  0
   -0.1621    0.7448    0.0000 C   0  0  2  0  0  0
   -0.5172   -0.5483    0.0000 C   0  0
    0.4897    1.2586    0.0000 C   0  0  1  0  0  0
    1.9241    1.1414    0.0000 C   0  0  1  0  0  0
    2.2931   -0.6862    0.0000 C   0  0  1  0  0  0
    1.1793   -1.4448    0.0000 O   0  0
    1.3138    1.2621    0.0000 C   0  0
    1.7586   -0.2103    0.0000 C   0  0
   -0.9931    0.7069    0.0000 C   0  0  2  0  0  0
   -1.2103   -0.0931    0.0000 C   0  0
   -0.4793   -1.3759    0.0000 C   0  0
    2.6655    0.7621    0.0000 C   0  0
    2.3310    1.8655    0.0000 C   0  0
    1.7069    1.9483    0.0000 O   0  0
    2.8241   -0.0517    0.0000 C   0  0
    2.5276   -1.4862    0.0000 C   0  0  1  0  0  0
    1.8414   -1.9552    0.0000 C   0  0
   -1.4586    1.3862    0.0000 C   0  0  1  0  0  0
   -1.9966   -0.3966    0.0000 C   0  0  2  0  0  0
    3.3103   -1.7655    0.0000 C   0  0
    1.8138   -2.7828    0.0000 O   0  0
   -2.2862    1.4448    0.0000 C   0  0
   -1.6793    2.1931    0.0000 C   0  0
   -0.8759    1.9828    0.0000 O   0  0
   -2.7138    0.0103    0.0000 C   0  0  1  0  0  0
   -2.1655   -1.2034    0.0000 O   0  0
   -2.8414    0.8310    0.0000 C   0  0
   -3.3276   -0.5414    0.0000 C   0  0  1  0  0  0
   -2.9862   -1.2931    0.0000 C   0  0
   -4.1379   -0.3724    0.0000 C   0  0
   -3.4000   -2.0138    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  1  5  1  1
  6  2  1  1
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  2  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  7 16  1  0
  9 17  1  0
  9 18  1  6
  9 19  1  1
 10 20  1  1
 10 21  1  0
 11 22  1  0
 14 23  1  0
 15 24  1  0
 21 25  1  6
 22 26  2  0
 23 27  1  0
 23 28  1  1
 23 29  1  6
 24 30  1  0
 24 31  1  1
 27 32  1  0
 30 33  1  0
 31 34  1  0
 33 35  1  1
 34 36  2  0
  6  8  1  0
  8 12  1  1
 14 15  1  6
 17 20  1  0
 21 22  1  0
 30 32  1  6
 33 34  1  0
M  END
> <Source_Id>
C09286

> <Synonyms>
Absinthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Absinthin

> <Canonical_Smiles>
C[C@H]1[C@@H]2CC[C@](C)(O)[C@@H]3[C@H]4[C@H]5C=C(C)[C@@]6([C@H]7OC(=O)[C@@H](C)[C@@H]7CC[C@](C)(O)[C@H]56)[C@H]4C(=C3[C@H]2OC1=O)C

> <MMDid>
6288

> <Molecular_Formula>
C30H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.28249

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   15.0764  -14.1972    0.0000 C   0  0  2  0  0  0
   15.6146  -14.8466    0.0000 C   0  0  2  0  0  0
   15.2534  -13.3823    0.0000 C   0  0
   14.2514  -14.2766    0.0000 C   0  0
   16.4432  -14.8347    0.0000 C   0  0  2  0  0  0
   15.3652  -15.6426    0.0000 O   0  0
   14.5321  -12.9680    0.0000 C   0  0
   15.9993  -13.0117    0.0000 C   0  0
   13.9160  -13.5205    0.0000 C   0  0
   13.8362  -14.9974    0.0000 C   0  0
   16.7175  -15.6189    0.0000 C   0  0  2  0  0  0
   16.9507  -14.1724    0.0000 C   0  0
   16.0478  -16.1181    0.0000 C   0  0
   14.4485  -12.1430    0.0000 O   0  0
   16.7573  -13.3595    0.0000 C   0  0
   15.9874  -12.1832    0.0000 C   0  0
   17.5064  -15.8622    0.0000 C   0  0
   16.0597  -16.9465    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  0
 11 17  1  1
 13 18  2  0
  7  9  1  0
 11 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C09287

> <Synonyms>
Achillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Achillin

> <Canonical_Smiles>
C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C

> <MMDid>
6289

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   17.8028  -14.3177    0.0000 C   0  0  1  0  0  0
   17.8007  -13.3141    0.0000 C   0  0
   15.6674  -14.1183    0.0000 C   0  0  2  0  0  0
   13.0222  -14.2224    0.0000 C   0  0  2  0  0  0
   13.8306  -14.1431    0.0000 C   0  0  2  0  0  0
   14.3605  -14.7799    0.0000 C   0  0  2  0  0  0
   14.0034  -13.3490    0.0000 C   0  0  1  0  0  0
   15.1723  -14.7680    0.0000 C   0  0  2  0  0  0
   14.1152  -15.5592    0.0000 O   0  0
   13.2988  -12.9388    0.0000 C   0  0
   14.7368  -12.9825    0.0000 C   0  0
   12.6951  -13.4789    0.0000 C   0  0  2  0  0  0
   15.4383  -15.5355    0.0000 C   0  0
   14.7811  -16.0265    0.0000 C   0  0
   15.4781  -13.3220    0.0000 C   0  0
   14.7930  -16.8381    0.0000 O   0  0
   16.2106  -15.7727    0.0000 C   0  0
   11.9052  -13.3101    0.0000 O   0  0
   12.1186  -14.4848    0.0000 O   0  0
   12.7776  -15.1335    0.0000 C   0  0
   14.7240  -12.1743    0.0000 C   0  0
   16.4159  -14.3404    0.0000 O   0  0
   17.0688  -13.8899    0.0000 C   0  0
   17.0480  -13.1524    0.0000 O   0  0
   17.8001  -15.1087    0.0000 O   0  0
   18.5561  -13.8586    0.0000 C   0  0
   19.3477  -14.3590    0.0000 Cl  0  0
  8  3  1  0
  9 14  1  0
 11 15  1  0
 14 16  2  0
 10 12  1  0
 13 14  1  0
  3 15  1  0
  4 20  1  6
 13 17  2  0
  1  2  1  6
 12 18  1  1
  4 19  1  1
 19 20  1  0
  5  6  1  1
  5  7  1  0
  5  4  1  0
 11 21  2  0
  6  8  1  0
  3 22  1  6
  6  9  1  6
 22 23  1  0
 23  1  1  0
  7 10  1  1
 23 24  2  0
  7 11  1  0
  1 25  1  0
  4 12  1  0
  1 26  1  1
  8 13  1  1
 26 27  1  0
M  END
> <Source_Id>
C09288

> <Synonyms>
Acroptilin
 Chlorohyssopifolin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acroptilin

> <Canonical_Smiles>
C[C@@](O)(CCl)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@@]3(CO3)[C@@H]2[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6290

> <Molecular_Formula>
C19H23ClO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.11323271

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    3.8431  -11.4361    0.0000 C   0  0  1  0  0  0
    3.8397  -12.2361    0.0000 C   0  0
    4.5397  -11.0395    0.0000 C   0  0
    3.1534  -11.0361    0.0000 C   0  0
    3.8362  -10.6361    0.0000 C   0  0
    4.5328  -12.6430    0.0000 C   0  0
    3.1534  -12.6395    0.0000 C   0  0  2  0  0  0
    2.4569  -11.4361    0.0000 C   0  0
    2.4569  -12.2361    0.0000 C   0  0
    3.1431  -13.4395    0.0000 C   0  0
    5.2371  -11.4403    0.0000 C   0  0  2  0  0  0
    5.2224  -12.2395    0.0000 C   0  0  1  0  0  0
    5.9779  -12.5005    0.0000 C   0  0
    6.4595  -11.8625    0.0000 C   0  0
    6.0017  -11.2073    0.0000 O   0  0
    7.2843  -11.8777    0.0000 O   0  0
    6.2184  -13.2896    0.0000 C   0  0
 11  3  1  1
  4  8  1  0
 12  6  1  1
  7  9  1  0
  7 10  1  1
  8  9  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  2  6  2  0
 14 16  2  0
  2  7  1  0
 13 17  2  0
M  END
> <Source_Id>
C09289

> <Synonyms>
Alantolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alantolactone

> <Canonical_Smiles>
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12

> <MMDid>
6291

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   15.2932  -14.1865    0.0000 C   0  0  2  0  0  0
   15.7973  -13.5281    0.0000 C   0  0  2  0  0  0
   14.4618  -14.1972    0.0000 C   0  0  1  0  0  0
   15.5626  -14.9723    0.0000 C   0  0
   15.6018  -12.7203    0.0000 C   0  0
   16.5508  -13.8554    0.0000 O   0  0
   13.9343  -13.5574    0.0000 C   0  0
   14.2157  -14.9941    0.0000 O   0  0
   14.8954  -15.4715    0.0000 C   0  0
   16.3491  -15.2196    0.0000 C   0  0
   14.8501  -12.3790    0.0000 C   0  0
   17.2666  -13.4546    0.0000 C   0  0
   13.1150  -13.6467    0.0000 C   0  0
   14.9093  -16.2991    0.0000 O   0  0
   14.1067  -12.7513    0.0000 C   0  0
   14.8329  -11.5519    0.0000 C   0  0
   17.9747  -13.8746    0.0000 C   0  0
   17.2777  -12.6271    0.0000 O   0  0
   12.7766  -12.8962    0.0000 C   0  0
   12.7075  -14.3640    0.0000 C   0  0
   13.3890  -12.3404    0.0000 C   0  0
   15.5394  -11.1281    0.0000 O   0  0
   18.6940  -13.4737    0.0000 C   0  0
   17.9636  -14.7020    0.0000 C   0  0
   13.1218  -15.0785    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  2  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  0
 20 25  1  0
  8  9  1  0
 19 21  1  0
M  END
> <Source_Id>
C09290

> <Synonyms>
Alatolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alatolide

> <Canonical_Smiles>
CC(C)C(=O)O[C@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@H]12)\CO)\CO

> <MMDid>
6292

> <Molecular_Formula>
C19H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.17294

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   -0.6621   -0.3069    0.0000 C   0  0  1  0  0  0
   -0.9000    0.4828    0.0000 C   0  0  1  0  0  0
   -1.3379   -0.7793    0.0000 C   0  0  2  0  0  0
    0.1069   -0.6138    0.0000 C   0  0
   -0.6724   -1.1276    0.0000 C   0  0
   -1.7310    0.5034    0.0000 C   0  0  2  0  0  0
   -0.4310    1.1655    0.0000 C   0  0  1  0  0  0
   -1.9966   -0.2828    0.0000 C   0  0  1  0  0  0
   -1.3414   -1.6035    0.0000 O   0  0
    0.8276   -0.2034    0.0000 C   0  0  1  0  0  0
   -2.5448    0.3379    0.0000 O   0  0
    0.3931    1.2276    0.0000 C   0  0
   -0.8414    1.8828    0.0000 C   0  0
    0.9517    0.6172    0.0000 C   0  0  2  0  0  0
    1.5724   -0.5759    0.0000 C   0  0
    1.7724    0.7552    0.0000 O   0  0
    2.1552    0.0172    0.0000 C   0  0
    1.7069   -1.3897    0.0000 C   0  0
    2.9724   -0.1069    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
 10  4  1  1
  6 11  1  6
  7 12  1  0
  7 13  1  6
 10 14  1  0
 10 15  1  0
 14 16  1  6
 15 17  1  0
 15 18  2  0
 17 19  2  0
  6  8  1  0
  8 11  1  6
 12 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09291

> <Synonyms>
Amaralin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amaralin

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]3(C)[C@@H](O)[C@@H]4O[C@@H]4[C@@H]13

> <MMDid>
6293

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   15.6093  -14.9755    0.0000 C   0  0  1  0  0  0
   16.1266  -15.6302    0.0000 C   0  0  1  0  0  0
   15.7978  -14.1696    0.0000 C   0  0  2  0  0  0
   14.7915  -15.0523    0.0000 C   0  0
   15.1700  -15.6687    0.0000 C   0  0
   16.9607  -15.6248    0.0000 C   0  0  2  0  0  0
   15.8756  -16.4254    0.0000 O   0  0
   16.5458  -13.8087    0.0000 C   0  0  2  0  0  0
   15.0860  -13.7470    0.0000 C   0  0
   14.4638  -14.2969    0.0000 C   0  0
   14.3736  -15.7631    0.0000 O   0  0
   17.2214  -16.4155    0.0000 C   0  0
   17.4749  -14.9745    0.0000 C   0  0
   16.5518  -16.9112    0.0000 C   0  0
   17.2921  -14.1634    0.0000 C   0  0
   16.5424  -12.9841    0.0000 C   0  0
   18.0089  -16.6658    0.0000 C   0  0
   16.5598  -17.7348    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  1  1
 12 17  2  0
 14 18  2  0
  9 10  2  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C09292

> <Synonyms>
Ambrosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ambrosin

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6294

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.0897   -0.2069    0.0000 C   0  0  2  0  0  0
   -0.8655    0.0862    0.0000 C   0  0  1  0  0  0
    0.6172    0.2172    0.0000 C   0  0  1  0  0  0
   -0.0966   -1.0310    0.0000 O   0  0
   -1.1172    0.8724    0.0000 C   0  0  2  0  0  0
   -1.5345   -0.4000    0.0000 C   0  0
   -0.8724   -0.7345    0.0000 C   0  0
    0.7310    1.0379    0.0000 C   0  0  1  0  0  0
    1.3655   -0.1448    0.0000 C   0  0
    0.3172   -1.7448    0.0000 C   0  0
   -0.6621    1.5621    0.0000 C   0  0  1  0  0  0
   -1.9448    0.8724    0.0000 C   0  0
   -2.2034    0.0862    0.0000 C   0  0
   -1.5345   -1.2241    0.0000 O   0  0
    0.1621    1.6379    0.0000 C   0  0
    1.5483    1.1862    0.0000 O   0  0
    1.9414    0.4552    0.0000 C   0  0
    1.5138   -0.9552    0.0000 C   0  0
   -0.0931   -2.4552    0.0000 C   0  0
    1.1414   -1.7414    0.0000 O   0  0
   -1.0828    2.2724    0.0000 C   0  0
    2.7586    0.3448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  8 15  1  1
  8 16  1  0
  9 17  1  0
  9 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  1  6
 17 22  2  0
 11 15  1  0
 12 13  2  0
 16 17  1  0
M  END
> <Source_Id>
C09293

> <Synonyms>
Angustibalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angustibalin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6295

> <Molecular_Formula>
C17H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.131075

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   -0.4103    0.4483    0.0000 C   0  0  1  0  0  0
   -0.4103   -0.3759    0.0000 C   0  0  1  0  0  0
    0.3069    0.8621    0.0000 C   0  0
   -1.1966    0.7034    0.0000 C   0  0  1  0  0  0
   -0.4172    1.2759    0.0000 C   0  0  2  0  0  0
    0.3034   -0.7931    0.0000 C   0  0  2  0  0  0
   -1.1931   -0.6345    0.0000 C   0  0  1  0  0  0
   -0.6276   -1.1724    0.0000 O   0  0
    1.0172    0.4483    0.0000 C   0  0  2  0  0  0
   -1.6793    0.0345    0.0000 C   0  0
   -1.7862    1.2897    0.0000 C   0  0
    0.2931    1.6759    0.0000 C   0  0
   -1.1310    1.6931    0.0000 O   0  0
    1.0172   -0.3759    0.0000 C   0  0  1  0  0  0
    0.8862   -1.3793    0.0000 C   0  0
   -0.2862   -1.3759    0.0000 C   0  0
   -1.4483   -1.4172    0.0000 O   0  0
    1.0103    1.2724    0.0000 O   0  0
    0.2966    2.5035    0.0000 O   0  0
    1.8414   -0.3759    0.0000 C   0  0
    1.6000   -0.9586    0.0000 O   0  0
    0.3000   -1.9621    0.0000 O   0  0
    1.7103   -1.3828    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  9  3  1  6
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  1
  6 14  1  0
  6 15  1  6
  6 16  1  1
  7 17  1  6
  9 18  1  0
 12 19  2  0
 14 20  1  1
 14 21  1  6
 15 22  1  0
 15 23  2  0
  7 10  1  0
  9 14  1  0
 12 18  1  0
 16 22  1  0
M  END
> <Source_Id>
C09294

> <Synonyms>
Anisatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anisatin

> <Canonical_Smiles>
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@](C)(O)[C@@]24COC4=O

> <MMDid>
6296

> <Molecular_Formula>
C15H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.11582

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    0.2069   -0.3345    0.0000 C   0  0  2  0  0  0
   -0.4828    0.0724    0.0000 C   0  0  2  0  0  0
    0.9000    0.0655    0.0000 C   0  0  1  0  0  0
    0.2069   -1.1345    0.0000 O   0  0
   -0.4793    0.8724    0.0000 C   0  0  1  0  0  0
   -1.1690   -0.3276    0.0000 C   0  0  2  0  0  0
    0.9103    0.8655    0.0000 C   0  0
    1.5931   -0.3345    0.0000 C   0  0
    1.5931   -1.1345    0.0000 C   0  0
    0.2172    1.2690    0.0000 C   0  0
   -1.1690    1.2724    0.0000 C   0  0
   -0.4862    1.6724    0.0000 C   0  0
   -1.8655    0.0724    0.0000 C   0  0
   -0.9690   -1.1035    0.0000 C   0  0
   -1.5759   -1.0207    0.0000 O   0  0
    2.2828    0.0621    0.0000 C   0  0
    2.1552   -1.7035    0.0000 O   0  0
   -1.8655    0.8724    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  1
  6 15  1  6
  8 16  2  0
  9 17  2  0
 11 18  1  0
  7 10  1  0
  8  9  1  0
 13 18  1  0
M  END
> <Source_Id>
C09295

> <Synonyms>
Arbusculin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arbusculin A

> <Canonical_Smiles>
C[C@@]1(O)CCC[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12

> <MMDid>
6297

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
    6.2792  -19.8000    0.0000 C   0  0
    7.1019  -19.3917    0.0000 O   0  0
    5.5730  -19.3917    0.0000 C   0  0
    6.2792  -20.6124    0.0000 O   0  0
    4.8710  -19.8000    0.0000 C   0  0
    5.5730  -18.5792    0.0000 C   0  0
    6.2792  -18.1749    0.0000 C   0  0
    9.2376  -18.3542    0.0000 C   0  0
    9.9436  -17.9500    0.0000 C   0  0
    8.5355  -17.9500    0.0000 O   0  0
   10.7750  -22.9334    0.0000 O   0  0
    7.7904  -19.8888    0.0000 C   0  0  1  0  0  0
    9.2369  -19.9325    0.0000 C   0  0  1  0  0  0
    9.9429  -19.5242    0.0000 C   0  0
    8.3264  -21.0972    0.0000 C   0  0  1  0  0  0
    8.8563  -21.7383    0.0000 C   0  0  1  0  0  0
    8.5034  -20.2948    0.0000 C   0  0  2  0  0  0
    7.5139  -21.1766    0.0000 C   0  0
    9.6723  -21.7264    0.0000 C   0  0  2  0  0  0
    8.6110  -22.5218    0.0000 O   0  0
    7.1868  -20.4330    0.0000 C   0  0
    7.1070  -21.8891    0.0000 C   0  0
    9.9466  -22.4981    0.0000 C   0  0  1  0  0  0
   10.1757  -21.0766    0.0000 C   0  0  2  0  0  0
    9.2854  -22.9931    0.0000 C   0  0
    9.9823  -20.2720    0.0000 C   0  0
    9.2973  -23.8090    0.0000 O   0  0
    9.2241  -19.1201    0.0000 O   0  0
   10.9868  -21.3112    0.0000 O   0  0
   11.7227  -20.7833    0.0000 C   0  0
   12.4248  -21.1875    0.0000 C   0  0  3  0  0  0
   13.1309  -20.7833    0.0000 C   0  0
   13.8328  -21.1875    0.0000 C   0  0
   12.4248  -22.0000    0.0000 C   0  0
   11.7227  -19.9708    0.0000 O   0  0
    9.9417  -23.2792    0.0000 C   0  0
   10.7882  -23.7541    0.0000 C   0  0
   11.5050  -24.1510    0.0000 C   0  0
   10.0846  -24.1738    0.0000 O   0  0
 15 16  1  0
 17 15  1  6
 15 18  1  6
 19 16  1  1
 16 20  1  1
 17 12  1  0
 17 13  1  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 13 26  1  0
 25 27  2  0
 12 21  1  0
 23 25  1  0
 24 26  1  0
  1  3  1  0
  3  6  2  0
 13 28  1  1
  1  2  1  0
 12  2  1  1
 23 11  1  6
 28  8  1  0
 24 29  1  6
  6  7  1  0
 29 30  1  0
  1  4  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  9  1  0
 31 34  1  4
  3  5  1  0
 30 35  2  0
 23 36  1  1
 11 37  1  0
 13 14  1  6
 37 38  1  0
  8 10  2  0
 37 39  2  0
M  END
> <Source_Id>
C09296

> <Synonyms>
Archangelolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Archangelolide

> <Canonical_Smiles>
CCC(C)C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@H]2[C@H](OC(=O)\C(=C/C)\C)C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(=O)C)[C@H]13

> <MMDid>
6298

> <Molecular_Formula>
C29H40O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.26215

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   13.8501  -15.1796    0.0000 C   0  0  1  0  0  0
   13.0218  -15.2007    0.0000 C   0  0  1  0  0  0
   14.3469  -14.5127    0.0000 C   0  0  1  0  0  0
   14.1265  -15.9603    0.0000 C   0  0
   12.4873  -14.5724    0.0000 C   0  0
   12.7867  -15.9932    0.0000 O   0  0
   15.1579  -14.6730    0.0000 O   0  0
   14.1409  -13.7119    0.0000 C   0  0
   13.4687  -16.4627    0.0000 C   0  0
   14.9189  -16.1954    0.0000 C   0  0
   11.6651  -14.6679    0.0000 C   0  0
   15.8706  -14.2634    0.0000 C   0  0
   13.3849  -13.3828    0.0000 C   0  0
   13.4915  -17.2880    0.0000 O   0  0
   11.3194  -13.9197    0.0000 C   0  0
   11.2620  -15.3851    0.0000 C   0  0
   16.5820  -14.6781    0.0000 C   0  0  3  0  0  0
   15.8756  -13.4358    0.0000 O   0  0
   12.6491  -13.7629    0.0000 C   0  0
   13.3591  -12.5558    0.0000 C   0  0
   11.9273  -13.3580    0.0000 C   0  0
   11.6550  -16.1139    0.0000 O   0  0
   16.5786  -15.5031    0.0000 C   0  0
   17.2982  -14.2686    0.0000 C   0  0
   18.0110  -14.6840    0.0000 O   0  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 16 22  1  0
  6  9  1  0
 19 21  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
 17 23  1  4
  2  5  1  6
 17 24  1  0
  2  6  1  0
 24 25  1  0
M  END
> <Source_Id>
C09297

> <Synonyms>
Arctiopicrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arctiopicrin

> <Canonical_Smiles>
CC(CO)C(=O)O[C@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@H]12)\CO)\C

> <MMDid>
6299

> <Molecular_Formula>
C19H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.17294

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    0.0069    1.1448    0.0000 C   0  0  1  0  0  0
   -0.4379    0.4345    0.0000 C   0  0  1  0  0  0
    0.8345    1.2379    0.0000 C   0  0
    0.4138    1.8621    0.0000 C   0  0
   -0.4138    1.8517    0.0000 O   0  0
   -0.1655   -0.3517    0.0000 C   0  0  1  0  0  0
   -1.2655    0.4207    0.0000 C   0  0
    1.4241    0.6448    0.0000 C   0  0  1  0  0  0
    0.6241   -0.6276    0.0000 C   0  0
   -0.8276   -0.8414    0.0000 C   0  0
   -0.1724   -1.1724    0.0000 O   0  0
   -1.5069   -0.3724    0.0000 C   0  0  1  0  0  0
    1.3310   -0.1793    0.0000 C   0  0  2  0  0  0
    2.2379    0.8138    0.0000 O   0  0
   -0.8138   -1.6690    0.0000 C   0  0
   -2.2207   -0.7759    0.0000 O   0  0
    2.0862   -0.5241    0.0000 C   0  0
    2.6483    0.0897    0.0000 C   0  0
   -2.9310   -0.3586    0.0000 C   0  0
    2.2517   -1.3310    0.0000 C   0  0
    3.4655    0.0000    0.0000 O   0  0
   -3.6483   -0.7621    0.0000 C   0  0
   -2.9241    0.4655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  8  3  1  6
  6  9  1  0
  6 10  1  0
  6 11  1  6
  7 12  1  0
  8 13  1  0
  8 14  1  0
 10 15  2  0
 12 16  1  1
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
  4  5  1  0
 13  9  1  1
 10 12  1  0
 17 18  1  0
M  END
> <Source_Id>
C09298

> <Synonyms>
Arctolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arctolide

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@H]2[C@]3(CO3)C[C@@H]4OC(=O)C(=C)[C@H]4C[C@@]2(O)C1=C

> <MMDid>
6300

> <Molecular_Formula>
C17H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.12599

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    4.6889  -12.3276    0.0000 C   0  0  2  0  0  0
    3.9020  -12.0483    0.0000 C   0  0  1  0  0  0
    5.3966  -11.8966    0.0000 C   0  0  1  0  0  0
    4.6833  -13.1456    0.0000 O   0  0
    3.6358  -11.2613    0.0000 C   0  0  2  0  0  0
    3.2358  -12.5456    0.0000 C   0  0
    3.8986  -12.8732    0.0000 C   0  0
    5.4966  -11.0648    0.0000 C   0  0  1  0  0  0
    6.1552  -12.2448    0.0000 C   0  0  1  0  0  0
    4.0848  -10.5572    0.0000 C   0  0  1  0  0  0
    2.8040  -11.2717    0.0000 C   0  0
    2.5592  -12.0621    0.0000 C   0  0
    3.2427  -13.3738    0.0000 O   0  0
    4.9130  -10.4676    0.0000 C   0  0
    6.3180  -10.9027    0.0000 O   0  0
    6.7249  -11.6303    0.0000 C   0  0
    6.3180  -13.0594    0.0000 C   0  0
    3.6461   -9.8530    0.0000 C   0  0
    7.5462  -11.7310    0.0000 O   0  0
    5.1866  -13.7713    0.0000 C   0  0
    4.8088  -14.4442    0.0000 C   0  0
    5.8978  -13.7742    0.0000 O   0  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  2  0
  8 14  1  1
  8 15  1  0
  9 16  1  0
  9 17  1  1
 10 18  1  6
 16 19  2  0
 10 14  1  0
 11 12  2  0
 15 16  1  0
  4 20  1  0
  1  2  1  0
 20 21  1  0
  1  3  1  0
 20 22  2  0
M  END
> <Source_Id>
C09299

> <Synonyms>
Arnicolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arnicolide A

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H](OC(=O)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6301

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   -1.0552    0.4655    0.0000 C   0  0  2  0  0  0
   -0.7931   -0.3207    0.0000 C   0  0  2  0  0  0
   -0.6103    1.1655    0.0000 C   0  0  1  0  0  0
   -1.8793    0.4552    0.0000 C   0  0
   -0.0138   -0.6000    0.0000 C   0  0
   -1.4552   -0.8069    0.0000 C   0  0
   -0.8000   -1.1379    0.0000 C   0  0
    0.2103    1.2552    0.0000 C   0  0
   -1.0414    1.8621    0.0000 C   0  0
   -2.1241   -0.3345    0.0000 C   0  0
    0.7000   -0.1655    0.0000 C   0  0  1  0  0  0
   -1.4483   -1.6276    0.0000 O   0  0
    0.7897    0.6621    0.0000 C   0  0  1  0  0  0
    1.4552   -0.5034    0.0000 C   0  0
    1.6035    0.8276    0.0000 O   0  0
    2.0138    0.1069    0.0000 C   0  0
    1.6172   -1.3103    0.0000 C   0  0
    2.8310    0.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
 11  5  1  1
  6 12  2  0
 13  8  1  6
 11 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
  6 10  1  0
 11 13  1  0
 15 16  1  0
M  END
> <Source_Id>
C09300

> <Synonyms>
Aromaticin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aromaticin

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6302

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   15.6702  -14.8925    0.0000 C   0  0
   16.1846  -15.5478    0.0000 C   0  0  2  0  0  0
   15.8531  -14.0888    0.0000 C   0  0
   14.8481  -14.9669    0.0000 C   0  0
   17.0202  -15.5400    0.0000 C   0  0  2  0  0  0
   15.9337  -16.3397    0.0000 O   0  0
   16.6019  -13.7260    0.0000 C   0  0  1  0  0  0
   15.1421  -13.6652    0.0000 C   0  0
   14.5218  -14.2122    0.0000 C   0  0
   14.4244  -15.6779    0.0000 C   0  0
   17.2813  -16.3331    0.0000 C   0  0  1  0  0  0
   17.5325  -14.8912    0.0000 C   0  0
   16.6095  -16.8262    0.0000 C   0  0
   17.3488  -14.0835    0.0000 C   0  0
   16.9848  -12.9918    0.0000 C   0  0
   16.3508  -12.9350    0.0000 O   0  0
   18.0665  -16.5826    0.0000 C   0  0
   16.6163  -17.6510    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  6
  7 16  1  1
 11 17  1  6
 13 18  2  0
  8  9  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C09301

> <Synonyms>
Artabsin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Artabsin

> <Canonical_Smiles>
C[C@H]1[C@@H]2CC[C@](C)(O)C3=CCC(=C3[C@H]2OC1=O)C

> <MMDid>
6303

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   16.2357  -13.8033    0.0000 C   0  0  2  0  0  0
   15.5240  -13.3874    0.0000 C   0  0  2  0  0  0
   16.0546  -14.6026    0.0000 C   0  0  2  0  0  0
   16.2346  -12.9772    0.0000 O   0  0
   16.9665  -13.4376    0.0000 C   0  0  2  0  0  0
   14.9046  -13.9366    0.0000 C   0  0  1  0  0  0
   15.2361  -14.6904    0.0000 C   0  0  2  0  0  0
   16.5708  -15.2311    0.0000 C   0  0  2  0  0  0
   17.7085  -13.7836    0.0000 C   0  0
   17.3571  -12.6011    0.0000 C   0  0
   14.4179  -14.6054    0.0000 O   0  0
   14.8398  -15.3985    0.0000 C   0  0
   17.3972  -15.2222    0.0000 C   0  0  1  0  0  0
   16.3290  -16.0243    0.0000 O   0  0
   17.9032  -14.5757    0.0000 C   0  0
   17.6581  -16.0084    0.0000 C   0  0
   17.0012  -16.5008    0.0000 C   0  0
   18.4425  -16.2558    0.0000 C   0  0
   17.0087  -17.3226    0.0000 O   0  0
   16.7458  -12.6333    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  1
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  7 12  1  6
  8 13  1  0
  8 14  1  6
  9 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  2  0
 17 19  2  0
  2  4  1  1
  6  7  1  0
  7 11  1  0
 13 15  1  1
 16 17  1  0
  5 20  1  6
M  END
> <Source_Id>
C09302

> <Synonyms>
Artecanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Artecanin

> <Canonical_Smiles>
C[C@@]1(O)CC[C@@H]2[C@H](OC(=O)C2=C)[C@H]3[C@@]4(C)O[C@H]4[C@H]5O[C@@]135

> <MMDid>
6304

> <Molecular_Formula>
C15H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.115425

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   15.2383  -14.1159    0.0000 C   0  0  2  0  0  0
   14.4171  -14.1875    0.0000 C   0  0  1  0  0  0
   15.7514  -14.7712    0.0000 C   0  0  2  0  0  0
   15.4269  -13.3131    0.0000 C   0  0
   14.0920  -13.4298    0.0000 C   0  0  2  0  0  0
   13.5974  -14.0956    0.0000 O   0  0
   14.0257  -14.9089    0.0000 C   0  0
   16.5845  -14.7725    0.0000 C   0  0  1  0  0  0
   15.4923  -15.5597    0.0000 O   0  0
   14.7205  -12.8866    0.0000 C   0  0
   16.1795  -12.9540    0.0000 C   0  0
   17.1049  -14.1243    0.0000 C   0  0  2  0  0  0
   16.8390  -15.5667    0.0000 C   0  0
   16.1628  -16.0529    0.0000 C   0  0
   16.9249  -13.3153    0.0000 C   0  0
   16.1835  -12.1303    0.0000 C   0  0
   17.9094  -14.3098    0.0000 O   0  0
   17.6244  -15.8242    0.0000 C   0  0
   16.1618  -16.8783    0.0000 O   0  0
   18.6290  -13.9142    0.0000 C   0  0
   19.3338  -14.3398    0.0000 C   0  0
   18.6468  -13.0868    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  8 12  1  0
  8 13  1  1
  9 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  6
 13 18  2  0
 14 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
  5  6  1  6
  5 10  1  0
 12 15  1  0
 13 14  1  0
M  END
> <Source_Id>
C09303

> <Synonyms>
Arteglasin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arteglasin A

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]4OC(=O)C(=C)[C@H]14)C

> <MMDid>
6305

> <Molecular_Formula>
C17H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.131075

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   17.1408  -14.0968    0.0000 C   0  0  1  0  0  0
   16.6369  -14.7607    0.0000 C   0  0  2  0  0  0
   17.9302  -14.3706    0.0000 O   0  0
   16.9475  -13.2920    0.0000 C   0  0
   15.8047  -14.7739    0.0000 C   0  0  1  0  0  0
   17.1122  -15.4444    0.0000 C   0  0
   17.9110  -15.2047    0.0000 C   0  0
   16.1930  -12.9470    0.0000 C   0  0
   15.2754  -14.1315    0.0000 C   0  0
   15.4054  -15.4910    0.0000 O   0  0
   16.8434  -16.2249    0.0000 C   0  0
   18.5657  -15.7035    0.0000 O   0  0
   15.4465  -13.3213    0.0000 C   0  0
   16.1765  -12.1208    0.0000 C   0  0
   14.4575  -14.2192    0.0000 C   0  0
   14.7283  -12.9096    0.0000 C   0  0
   14.1189  -13.4648    0.0000 C   0  0
   14.0440  -14.9253    0.0000 C   0  0
   14.4521  -15.6423    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  2  0
  7 12  2  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
  6  7  1  0
 16 17  1  0
 18 19  1  0
M  END
> <Source_Id>
C09304

> <Synonyms>
Artemisiifolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Artemisiifolin

> <Canonical_Smiles>
C\C\1=C/CC\C(=C\[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C)\CO

> <MMDid>
6306

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
    0.3655    0.4690    0.0000 C   0  0
    0.3517   -0.3552    0.0000 C   0  0
   -0.3483    0.8931    0.0000 C   0  0
    1.0862    0.8690    0.0000 C   0  0
   -0.3690   -0.7655    0.0000 C   0  0
    1.0586   -0.7793    0.0000 O   0  0
   -1.0655    0.4862    0.0000 C   0  0
    1.7966    0.4483    0.0000 C   0  0
   -1.0793   -0.3414    0.0000 C   0  0
    1.7828   -0.3793    0.0000 C   0  0
   -1.8517    0.7552    0.0000 C   0  0
   -1.8724   -0.5862    0.0000 O   0  0
    2.4931   -0.8069    0.0000 O   0  0
   -2.3483    0.0897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  7  9  1  0
  8 10  1  0
 12 14  1  0
M  END
> <Source_Id>
C09305

> <Synonyms>
Psoralen
 Ficusin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psoralen

> <Canonical_Smiles>
O=C1Oc2cc3occc3cc2C=C1

> <MMDid>
6307

> <Molecular_Formula>
C11H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.031695

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   26.2500  -16.7300    0.0000 S   0  0
   27.6500  -16.7300    0.0000 O   0  0
   24.8500  -16.7300    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Source_Id>
C09306
D05961

> <Synonyms>
Sulfur dioxide
Sulfur dioxide (NF)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfur dioxide

> <Canonical_Smiles>
O=S=O

> <MMDid>
6308

> <Molecular_Formula>
O2S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
63.961901

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    4.7197  -13.5890    0.0000 O   0  0
    5.4342  -13.1723    0.0000 C   0  0
    6.1528  -13.5890    0.0000 C   0  0
    6.8715  -13.1723    0.0000 C   0  0
    6.1528  -14.4182    0.0000 C   0  0
    5.4342  -14.8307    0.0000 C   0  0
    4.7166  -11.1658    0.0000 C   0  0
    4.7132  -11.9976    0.0000 C   0  0  2  0  0  0
    5.4338  -10.7445    0.0000 C   0  0
    3.9987  -10.7411    0.0000 C   0  0
    3.9918  -12.4045    0.0000 C   0  0  2  0  0  0
    5.4353  -12.4614    0.0000 O   0  0
    5.4373   -9.9162    0.0000 C   0  0
    6.1484  -11.1658    0.0000 O   0  0
    3.2773  -11.1590    0.0000 O   0  0
    3.9987   -9.9093    0.0000 C   0  0
    3.2738  -11.9873    0.0000 C   0  0
    3.9849  -13.2363    0.0000 O   0  0
    4.7235   -9.4989    0.0000 C   0  0
    6.1587   -9.5127    0.0000 C   0  0
    6.8664  -10.7514    0.0000 C   0  0
    3.2600  -13.6542    0.0000 C   0  0
    6.8733   -9.9265    0.0000 C   0  0
    7.5877  -11.1796    0.0000 O   0  0
    2.5420  -13.2294    0.0000 C   0  0
    3.2566  -14.4860    0.0000 O   0  0
    2.5358  -11.6061    0.0000 C   0  0
    2.6328  -12.4580    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  2  0
  3  4  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  1
 13 19  1  0
 13 20  1  0
 14 21  1  0
 18 22  1  0
 20 23  2  0
 21 24  2  0
 22 25  1  0
 22 26  2  0
 15 17  1  0
 16 19  2  0
 21 23  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  1  1
  9 13  2  0
  9 14  1  0
 12  2  1  0
 17 27  1  0
  3  5  2  0
 17 28  1  0
M  END
> <Source_Id>
C09307

> <Synonyms>
Pteryxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pteryxin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)Oc2ccc3C=CC(=O)Oc3c12

> <MMDid>
6309

> <Molecular_Formula>
C21H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.136555

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    2.6958  -11.8626    0.0000 C   0  0
    1.8557  -11.8328    0.0000 C   0  0
    4.7217  -12.2182    0.0000 C   0  0
    4.7079  -11.3996    0.0000 C   0  0
    5.4375  -12.6098    0.0000 C   0  0
    3.9480  -12.4830    0.0000 O   0  0
    5.4065  -10.9796    0.0000 C   0  0
    3.9273  -11.1582    0.0000 C   0  0
    6.1319  -12.1906    0.0000 C   0  0
    6.1216  -11.3754    0.0000 C   0  0
    6.8477  -12.5899    0.0000 O   0  0
    6.8236  -10.9589    0.0000 C   0  0
    7.5455  -12.1699    0.0000 C   0  0
    7.5317  -11.3547    0.0000 C   0  0
    8.2538  -12.5657    0.0000 O   0  0
    8.2296  -10.9356    0.0000 C   0  0
    8.9454  -11.3341    0.0000 C   0  0
    9.6467  -10.9149    0.0000 C   0  0
    7.7275  -10.3161    0.0000 C   0  0
    8.7508  -10.3139    0.0000 C   0  0
    3.5124  -11.8680    0.0000 C   0  0  1  0  0  0
    1.1834  -13.0375    0.0000 C   0  0
    2.0520  -12.5376    0.0000 O   0  0
    0.4813  -12.6292    0.0000 C   0  0
    1.1834  -13.8500    0.0000 O   0  0
    2.1492  -11.1695    0.0000 C   0  0
  6 21  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
  8 21  1  0
  9 10  2  0
 13 14  1  0
 16 19  1  0
  1  2  1  0
 16 20  1  0
  3  4  1  0
 21  1  1  6
  3  5  2  0
  3  6  1  0
 22 23  1  0
  4  7  2  0
 22 24  1  0
  4  8  1  0
 22 25  2  0
  1 23  1  0
  5  9  1  0
  1 26  1  0
M  END
> <Source_Id>
C09308

> <Synonyms>
Rutamarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutamarin

> <Canonical_Smiles>
CC(=O)OC(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C

> <MMDid>
6310

> <Molecular_Formula>
C21H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.162375

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    4.7816  -10.8684    0.0000 C   0  0
    5.5126  -11.2477    0.0000 C   0  0
    4.7505  -10.0443    0.0000 C   0  0
    4.0057  -11.1546    0.0000 O   0  0
    6.2023  -10.8029    0.0000 C   0  0
    5.5505  -12.0684    0.0000 O   0  0
    5.4402   -9.5995    0.0000 C   0  0
    3.9574   -9.8202    0.0000 C   0  0
    3.4988  -10.5064    0.0000 C   0  0  1  0  0  0
    6.1712   -9.9822    0.0000 C   0  0
    6.9264  -11.1857    0.0000 O   0  0
    4.6471  -12.5512    0.0000 C   0  0  2  0  0  0
    2.6747  -10.5374    0.0000 C   0  0
    6.8678   -9.5477    0.0000 C   0  0
    7.6230  -10.7477    0.0000 C   0  0
    3.9367  -12.1408    0.0000 O   0  0
    4.6471  -13.3753    0.0000 C   0  0  1  0  0  0
    2.2333   -9.8374    0.0000 C   0  0
    1.9264  -10.5546    0.0000 O   0  0
    2.2195  -11.2650    0.0000 C   0  0
    7.5919   -9.9305    0.0000 C   0  0
    8.3505  -11.1339    0.0000 O   0  0
    3.2195  -12.5512    0.0000 C   0  0  1  0  0  0
    3.9367  -13.7891    0.0000 C   0  0  2  0  0  0
    5.3643  -13.7891    0.0000 O   0  0
    3.2195  -13.3753    0.0000 C   0  0  2  0  0  0
    2.5057  -12.1408    0.0000 C   0  0
    2.5057  -13.7891    0.0000 O   0  0
    1.7919  -12.5512    0.0000 O   0  0
    3.9384  -14.6141    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 12  6  1  1
  9 13  1  6
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  2  0
 16 23  1  0
 17 24  1  0
 17 25  1  6
 23 26  1  0
 23 27  1  1
 26 28  1  6
 27 29  1  0
  7 10  1  0
  8  9  1  0
 15 21  1  0
 24 26  1  0
 24 30  1  1
M  END
> <Source_Id>
C09309

> <Synonyms>
Rutarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutarin

> <Canonical_Smiles>
CC(C)(O)[C@@H]1Cc2cc3C=CC(=O)Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2O1

> <MMDid>
6311

> <Molecular_Formula>
C20H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.13695

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    5.4654  -11.2866    0.0000 C   0  0
    5.4344  -12.1039    0.0000 C   0  0  2  0  0  0
    6.1930  -10.8970    0.0000 C   0  0
    4.7723  -10.8487    0.0000 C   0  0
    4.7102  -12.4901    0.0000 C   0  0  2  0  0  0
    6.1344  -12.5453    0.0000 O   0  0
    6.2275  -10.0763    0.0000 C   0  0
    6.8861  -11.3384    0.0000 O   0  0
    4.0447  -11.2315    0.0000 O   0  0
    4.7999  -10.0211    0.0000 C   0  0
    4.0137  -12.0522    0.0000 C   0  0
    4.6792  -13.3142    0.0000 O   0  0
    6.1033  -13.3694    0.0000 C   0  0
    5.5275   -9.6384    0.0000 C   0  0
    6.9551   -9.6970    0.0000 C   0  0
    7.6137  -10.9590    0.0000 C   0  0
    3.2861  -11.5487    0.0000 C   0  0
    3.2826  -12.4349    0.0000 C   0  0
    3.9482  -13.7004    0.0000 C   0  0
    6.8033  -13.8073    0.0000 C   0  0
    5.3758  -13.7556    0.0000 O   0  0
    7.6482  -10.1384    0.0000 C   0  0
    8.3068  -11.4004    0.0000 O   0  0
    3.2516  -13.2591    0.0000 C   0  0
    3.9171  -14.5246    0.0000 O   0  0
    2.5206  -13.6453    0.0000 C   0  0
    1.8240  -13.2073    0.0000 C   0  0
    2.4895  -14.4694    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  2  0
 16 23  2  0
 19 24  1  0
 19 25  2  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
  9 11  1  0
 10 14  2  0
 16 22  1  0
M  END
> <Source_Id>
C09310

> <Synonyms>
Samidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Samidin

> <Canonical_Smiles>
CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3C=CC(=O)Oc23)C

> <MMDid>
6312

> <Molecular_Formula>
C21H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.136555

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.5034    0.4966    0.0000 C   0  0
    0.5414   -0.3276    0.0000 C   0  0
   -0.2345    0.8759    0.0000 C   0  0
    1.2000    0.9379    0.0000 C   0  0
   -0.1483   -0.7793    0.0000 C   0  0
    1.2759   -0.7069    0.0000 O   0  0
   -0.9276    0.4276    0.0000 C   0  0
    1.9310    0.5621    0.0000 C   0  0
   -0.8862   -0.4034    0.0000 C   0  0
    1.9690   -0.2621    0.0000 C   0  0
   -1.6655    0.8034    0.0000 O   0  0
   -1.5828   -0.8552    0.0000 O   0  0
    2.7069   -0.6448    0.0000 O   0  0
   -2.3621    0.3517    0.0000 C   0  0
   -2.3207   -0.4793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09311

> <Synonyms>
Scoparone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scoparone

> <Canonical_Smiles>
COc1cc2OC(=O)C=Cc2cc1OC

> <MMDid>
6313

> <Molecular_Formula>
C11H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.05791

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    0.5759    0.2069    0.0000 C   0  0
   -0.1310   -0.2069    0.0000 C   0  0
    0.5793    1.0310    0.0000 C   0  0
    1.2897   -0.2103    0.0000 O   0  0
   -0.8483    0.2069    0.0000 C   0  0
   -0.1310   -1.0310    0.0000 C   0  0
   -0.1310    1.4448    0.0000 C   0  0
    1.2966    1.4414    0.0000 C   0  0
    2.0069    0.2000    0.0000 C   0  0
   -0.8483    1.0310    0.0000 C   0  0
   -1.5621   -0.2069    0.0000 O   0  0
   -0.8448   -1.4483    0.0000 C   0  0
    2.0103    1.0241    0.0000 C   0  0
    2.7172   -0.2138    0.0000 O   0  0
   -1.5621   -1.0345    0.0000 C   0  0
   -2.1862   -1.6379    0.0000 C   0  0
   -2.2241   -0.5966    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  7 10  2  0
  9 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C09312

> <Synonyms>
Seselin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Seselin

> <Canonical_Smiles>
CC1(C)Oc2ccc3C=CC(=O)Oc3c2C=C1

> <MMDid>
6314

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.5034    0.2448    0.0000 C   0  0
   -0.2069    0.6586    0.0000 C   0  0
    0.5000   -0.5828    0.0000 C   0  0
    1.2241    0.6552    0.0000 C   0  0
   -0.9276    0.2448    0.0000 C   0  0
   -0.2069    1.4897    0.0000 O   0  0
   -0.2069   -1.0000    0.0000 C   0  0
    1.2172   -1.0035    0.0000 O   0  0
    1.9414    0.2414    0.0000 C   0  0
   -0.9276   -0.5828    0.0000 C   0  0
   -1.6448    0.6586    0.0000 O   0  0
    0.5103    1.9035    0.0000 C   0  0
    1.9379   -0.5897    0.0000 C   0  0
   -1.6448   -1.0000    0.0000 O   0  0
   -2.3655    0.2483    0.0000 C   0  0
    2.6552   -1.0069    0.0000 O   0  0
   -2.3655   -0.5828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 13 16  2  0
 14 17  1  0
  7 10  2  0
  9 13  1  0
M  END
> <Source_Id>
C09313

> <Synonyms>
5,6,7-Trimethoxycoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6,7-Trimethoxycoumarin

> <Canonical_Smiles>
COc1cc2OC(=O)C=Cc2c(OC)c1OC

> <MMDid>
6315

> <Molecular_Formula>
C12H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.068475

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   26.1123  -17.2240    0.0000 C   0  0
   26.1123  -18.6244    0.0000 C   0  0
   27.3251  -19.3246    0.0000 O   0  0
   28.5379  -18.6244    0.0000 C   0  0
   28.5379  -17.2240    0.0000 C   0  0
   27.3251  -16.5238    0.0000 C   0  0
   24.8995  -16.5238    0.0000 C   0  0
   23.6867  -17.2240    0.0000 C   0  0
   23.6867  -18.6244    0.0000 C   0  0
   24.8995  -19.3246    0.0000 C   0  0
   22.3548  -16.7913    0.0000 C   0  0
   21.5316  -17.9242    0.0000 C   0  0
   22.3548  -19.0572    0.0000 O   0  0
   20.1605  -17.9242    0.0000 C   0  0
   24.8995  -20.7249    0.0000 C   0  0
   29.7694  -19.3356    0.0000 O   0  0
   27.3251  -15.1236    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 10 15  1  0
  4 16  2  0
  6 17  1  0
M  END
> <Source_Id>
C09314
D01034

> <Synonyms>
Trioxsalen
 Trioxysalen
 4,8,5'-Trimethylpsoralen
Trioxysalen (JAN/INN)
 Trioxsalen (USP)
 Trisoralen (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trioxsalen

> <Canonical_Smiles>
CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12

> <MMDid>
6316

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.0000    0.5552    0.0000 C   0  0
   -0.0034   -0.2724    0.0000 C   0  0
   -0.7138    0.9690    0.0000 C   0  0
    0.7207    0.9655    0.0000 C   0  0
   -0.7138   -0.6897    0.0000 C   0  0
    0.7138   -0.6931    0.0000 O   0  0
   -1.4345    0.5552    0.0000 C   0  0
    1.4379    0.5483    0.0000 C   0  0
   -1.4345   -0.2724    0.0000 C   0  0
    1.4345   -0.2793    0.0000 C   0  0
   -2.1552   -0.6897    0.0000 O   0  0
    2.1517   -0.7000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09315
CPD-8186

> <Synonyms>
Umbelliferone
 7-Hydroxycoumarin
umbelliferone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Umbelliferone

> <Canonical_Smiles>
Oc1ccc2C=CC(=O)Oc2c1

> <MMDid>
6317

> <Molecular_Formula>
C9H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.031695

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    5.4151  -11.2576    0.0000 C   0  0
    5.4185  -12.0817    0.0000 C   0  0  2  0  0  0
    6.1261  -10.8507    0.0000 C   0  0
    4.7089  -10.8507    0.0000 C   0  0
    4.7089  -12.4955    0.0000 C   0  0  2  0  0  0
    6.1364  -12.4920    0.0000 O   0  0
    6.1295  -10.0300    0.0000 C   0  0
    6.8365  -11.2611    0.0000 O   0  0
    3.9986  -11.2611    0.0000 O   0  0
    4.7089  -10.0300    0.0000 C   0  0
    3.9986  -12.0817    0.0000 C   0  0
    4.7124  -13.3163    0.0000 O   0  0
    6.1399  -13.3163    0.0000 C   0  0
    5.4151   -9.6162    0.0000 C   0  0
    6.8434   -9.6196    0.0000 C   0  0
    7.5503  -10.8576    0.0000 C   0  0
    3.4226  -11.3576    0.0000 C   0  0
    3.1709  -12.0575    0.0000 C   0  0
    4.0020  -13.7232    0.0000 C   0  0
    6.8538  -13.7266    0.0000 C   0  0
    5.4220  -13.7301    0.0000 O   0  0
    7.5538  -10.0369    0.0000 C   0  0
    8.2571  -11.2680    0.0000 O   0  0
    3.2916  -13.3163    0.0000 C   0  0  1  0  0  0
    4.0020  -14.5438    0.0000 O   0  0
    2.5814  -13.7266    0.0000 C   0  0
    3.2881  -12.4955    0.0000 C   0  0
    1.8710  -13.3197    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 15 22  2  0
 16 23  2  0
 19 24  1  0
 19 25  2  0
 24 26  1  0
 24 27  1  1
 26 28  1  0
  9 11  1  0
 10 14  2  0
 16 22  1  0
M  END
> <Source_Id>
C09316

> <Synonyms>
Visnadin
 Visnadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Visnadin

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3C=CC(=O)Oc23

> <MMDid>
6318

> <Molecular_Formula>
C21H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.152205

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -1.9448   -0.3000    0.0000 C   0  0
   -1.2379   -0.7069    0.0000 O   0  0
   -1.9448    0.5172    0.0000 C   0  0
   -2.7483    0.1379    0.0000 C   0  0
   -2.6655   -0.9241    0.0000 C   0  0
   -0.5379   -0.3000    0.0000 C   0  0
   -1.2379    0.9241    0.0000 C   0  0
   -0.5379    0.5172    0.0000 C   0  0
    0.1759   -0.7069    0.0000 C   0  0
    0.1759    0.9241    0.0000 C   0  0
    0.8759   -0.3000    0.0000 C   0  0
    0.8793    0.5172    0.0000 C   0  0
    1.5828   -0.7103    0.0000 O   0  0
    1.5897    0.9207    0.0000 C   0  0
    2.2897   -0.3069    0.0000 C   0  0
    2.2931    0.5103    0.0000 C   0  0
    3.0000   -0.7172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  6  8  1  0
  6  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
  7  8  1  0
 11 12  2  0
 15 16  1  0
M  END
> <Source_Id>
C09317

> <Synonyms>
Xanthyletin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthyletin

> <Canonical_Smiles>
CC1(C)Oc2cc3OC(=O)C=Cc3cc2C=C1

> <MMDid>
6319

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    4.6957  -11.8875    0.0000 C   0  0  1  0  0  0
    3.9853  -11.4737    0.0000 O   0  0
    4.6922  -12.7116    0.0000 C   0  0
    3.2681  -11.8806    0.0000 C   0  0
    3.9784  -13.1220    0.0000 C   0  0
    3.2647  -12.7082    0.0000 C   0  0
    2.5578  -11.4703    0.0000 C   0  0
    3.9750  -13.9461    0.0000 O   0  0
    2.5578  -13.1185    0.0000 C   0  0
    1.8405  -11.8806    0.0000 C   0  0
    1.8405  -12.7082    0.0000 C   0  0
    1.1267  -11.4703    0.0000 O   0  0
    5.4118  -11.4779    0.0000 C   0  0
    6.1233  -11.8944    0.0000 C   0  0
    5.4129  -10.6565    0.0000 C   0  0
    6.8405  -11.4841    0.0000 C   0  0
    6.1302  -10.2461    0.0000 C   0  0
    6.8440  -10.6599    0.0000 C   0  0
    7.5509  -11.9013    0.0000 C   0  0
    7.5578  -10.2530    0.0000 O   0  0
    8.2681  -11.4909    0.0000 C   0  0
    8.2716  -10.6668    0.0000 C   0  0
    8.9888  -10.2599    0.0000 C   0  0
    9.0198  -11.1323    0.0000 C   0  0
  5  6  1  0
 10 11  1  0
  1 13  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 17 18  1  0
 21 22  1  0
M  END
> <Source_Id>
C09318

> <Synonyms>
Abyssinone I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abyssinone I

> <Canonical_Smiles>
CC1(C)Oc2ccc(cc2C=C1)[C@@H]3CC(=O)c4ccc(O)cc4O3

> <MMDid>
6320

> <Molecular_Formula>
C20H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.12051

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    2.9163  -13.9344    0.0000 C   0  0
    2.9197  -13.1068    0.0000 C   0  0
    3.6335  -14.3551    0.0000 C   0  0
    2.2094  -14.3516    0.0000 C   0  0
    3.6404  -12.6964    0.0000 O   0  0
    2.2094  -12.6930    0.0000 C   0  0
    4.3542  -13.9413    0.0000 C   0  0
    3.6301  -15.1826    0.0000 O   0  0
    1.4887  -13.9344    0.0000 C   0  0
    2.2094  -15.1826    0.0000 O   0  0
    4.3576  -13.1137    0.0000 C   0  0  1  0  0  0
    1.4887  -13.1068    0.0000 C   0  0
    0.7680  -12.6930    0.0000 O   0  0
    5.0783  -12.7033    0.0000 C   0  0
    5.7921  -13.1206    0.0000 C   0  0
    5.0783  -11.8758    0.0000 C   0  0
    6.5128  -12.7102    0.0000 C   0  0
    5.7990  -11.4620    0.0000 C   0  0
    6.5163  -11.8826    0.0000 C   0  0
    7.2301  -13.1275    0.0000 C   0  0
    5.8025  -10.6344    0.0000 C   0  0
    7.2370  -11.4689    0.0000 O   0  0
    7.9473  -12.7171    0.0000 C   0  0
    6.5232  -10.2240    0.0000 C   0  0
    8.6611  -13.1309    0.0000 C   0  0
    6.5266   -9.3930    0.0000 C   0  0
    9.3818  -12.7240    0.0000 C   0  0
    8.6576  -13.9620    0.0000 C   0  0
    7.2473   -8.9792    0.0000 C   0  0
    5.8094   -8.9758    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 12 13  1  0
  7 11  1  0
  9 12  1  0
 11 14  1  6
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  2  0
 24 26  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 18 19  1  0
M  END
> <Source_Id>
C09319

> <Synonyms>
Abyssinone V

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abyssinone V

> <Canonical_Smiles>
CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C

> <MMDid>
6321

> <Molecular_Formula>
C25H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.193675

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   14.5982  -15.1611    0.0000 C   0  0
   14.6016  -14.3342    0.0000 C   0  0
   15.3112  -15.5783    0.0000 C   0  0
   13.8920  -15.5749    0.0000 C   0  0
   15.3181  -13.9246    0.0000 O   0  0
   13.8920  -13.9246    0.0000 C   0  0
   16.0319  -15.1680    0.0000 C   0  0  1  0  0  0
   13.1754  -15.1611    0.0000 C   0  0
   13.8920  -16.3948    0.0000 O   0  0
   16.0353  -14.3411    0.0000 C   0  0  1  0  0  0
   13.1754  -14.3342    0.0000 C   0  0
   16.7485  -15.5921    0.0000 O   0  0
   12.4658  -13.9280    0.0000 O   0  0
   16.7485  -13.9315    0.0000 C   0  0
   17.4650  -14.3445    0.0000 C   0  0
   16.7485  -13.1081    0.0000 C   0  0
   18.1815  -13.9384    0.0000 C   0  0
   17.4684  -12.6943    0.0000 C   0  0
   18.1815  -13.1115    0.0000 C   0  0
   18.8946  -12.7012    0.0000 O   0  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  1
 11 13  1  0
  7 10  1  0
  8 11  1  0
  1  2  2  0
 10 14  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 18 19  1  0
M  END
> <Source_Id>
C09320

> <Synonyms>
Afzelechin
 3,5,7,4'-Tetrahydroxyflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Afzelechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)cc3

> <MMDid>
6322

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    1.3552   -0.2207    0.0000 C   0  0
    0.6345   -0.6379    0.0000 C   0  0
    1.3414    0.6069    0.0000 C   0  0
    2.0759   -0.6138    0.0000 C   0  0
   -0.0862   -0.2448    0.0000 C   0  0
    0.6552   -1.4655    0.0000 O   0  0
    2.0448    1.0379    0.0000 C   0  0
    0.6172    1.0035    0.0000 O   0  0
    2.7931   -0.1966    0.0000 C   0  0
   -0.7828   -0.6621    0.0000 C   0  0
    2.7724    0.6345    0.0000 C   0  0
   -1.5103   -0.2724    0.0000 C   0  0
   -1.5241    0.5552    0.0000 C   0  0
   -2.2138   -0.6931    0.0000 C   0  0
   -2.2483    0.9517    0.0000 C   0  0
   -2.9448   -0.3034    0.0000 C   0  0
   -2.9655    0.5276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
  9 11  2  0
 16 17  1  0
M  END
> <Source_Id>
C09321

> <Synonyms>
2'-Hydroxychalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxychalcone

> <Canonical_Smiles>
Oc1ccccc1C(=O)\C=C\c2ccccc2

> <MMDid>
6323

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    5.1458  -11.2613    0.0000 C   0  0
    5.8596  -10.8475    0.0000 C   0  0
    5.1458  -12.0855    0.0000 C   0  0
    4.4251  -10.8475    0.0000 C   0  0
    6.5734  -11.2613    0.0000 C   0  0  2  0  0  0
    5.8630  -10.0165    0.0000 C   0  0
    5.8561  -12.4958    0.0000 C   0  0
    4.4355  -12.4924    0.0000 C   0  0
    4.4286  -10.0199    0.0000 C   0  0
    3.6389  -11.1027    0.0000 O   0  0
    6.5734  -12.0855    0.0000 C   0  0
    7.2975  -10.8510    0.0000 N   0  0
    5.1458   -9.6061    0.0000 C   0  0
    6.5837   -9.6061    0.0000 C   0  0
    5.8561  -13.3130    0.0000 C   0  0
    4.4355  -13.3096    0.0000 C   0  0
    3.6458   -9.7613    0.0000 O   0  0
    3.1596  -10.4303    0.0000 C   0  0
    7.3010  -10.0234    0.0000 C   0  0
    5.1424  -13.7234    0.0000 C   0  0
    3.7079  -13.7165    0.0000 O   0  0
    5.1389  -14.5510    0.0000 O   0  0
    2.9975  -13.2958    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 15 20  2  0
 16 21  1  0
 20 22  1  0
 21 23  1  0
  7 11  1  0
  9 13  1  0
 14 19  1  0
 16 20  1  0
 17 18  1  0
M  END
> <Source_Id>
C09322

> <Synonyms>
Actinodaphnine
 Actinodaphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Actinodaphnine

> <Canonical_Smiles>
COc1cc2c(C[C@@H]3NCCc4cc5OCOc5c2c34)cc1O

> <MMDid>
6324

> <Molecular_Formula>
C18H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.115759

$$$$

  SciTegic01210910582D

 53 59  0  0  1  0            999 V2000
    3.2793  -10.4294    0.0000 C   0  0
    3.9931  -10.0156    0.0000 C   0  0
    3.2793  -11.2536    0.0000 C   0  0
    2.5586  -10.0156    0.0000 C   0  0
    3.9966   -9.1880    0.0000 C   0  0
    4.7069  -10.4329    0.0000 C   0  0  2  0  0  0
    3.9897  -11.6639    0.0000 C   0  0
    2.5690  -11.6605    0.0000 C   0  0
    2.5621   -9.1915    0.0000 C   0  0
    1.8414  -10.4294    0.0000 O   0  0
    3.2793   -8.7742    0.0000 C   0  0
    4.7172   -8.7777    0.0000 C   0  0
    4.7034  -11.2570    0.0000 C   0  0
    5.4241  -10.0225    0.0000 N   0  0
    3.9897  -12.4846    0.0000 C   0  0
    2.5690  -12.4811    0.0000 C   0  0
    1.8414   -8.7742    0.0000 O   0  0
    1.1310  -10.0122    0.0000 C   0  0
    3.2759   -7.9582    0.0000 O   0  0
    5.4276   -9.1949    0.0000 C   0  0
    6.1379  -10.4363    0.0000 C   0  0
    3.2759  -12.8949    0.0000 C   0  0
    1.8414  -12.8880    0.0000 O   0  0
    1.1276   -9.1846    0.0000 C   0  0
    2.5586   -7.5387    0.0000 C   0  0
    3.2724  -13.7191    0.0000 O   0  0
    1.1310  -12.4674    0.0000 C   0  0
    3.9897  -14.1329    0.0000 C   0  0
    4.7103  -13.7225    0.0000 C   0  0
    3.9828  -14.9639    0.0000 C   0  0
    4.7069  -12.8949    0.0000 C   0  0
    5.4207  -14.1398    0.0000 C   0  0
    4.7000  -15.3811    0.0000 C   0  0
    5.4172  -12.4777    0.0000 C   0  0  1  0  0  0
    5.4172  -14.9708    0.0000 C   0  0
    4.6966  -16.2053    0.0000 O   0  0
    6.1345  -12.8949    0.0000 C   0  0
    5.4172  -11.6501    0.0000 N   0  0
    6.1310  -15.3846    0.0000 O   0  0
    4.1069  -16.7880    0.0000 C   0  0
    6.8517  -12.4811    0.0000 C   0  0
    6.1345  -13.7225    0.0000 C   0  0
    6.1379  -11.2398    0.0000 C   0  0
    4.7000  -12.0639    0.0000 C   0  0
    6.1310  -16.2087    0.0000 C   0  0
    7.5690  -12.8984    0.0000 C   0  0
    6.8517  -11.6536    0.0000 C   0  0
    6.8517  -14.1363    0.0000 C   0  0
    7.5690  -13.7260    0.0000 C   0  0
    6.8483  -14.9570    0.0000 O   0  0
    8.2793  -14.1329    0.0000 O   0  0
    7.5621  -15.3742    0.0000 C   0  0
    8.9966  -13.7156    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  1
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
 15 22  2  0
 16 23  1  0
 17 24  1  0
 19 25  1  0
 22 26  1  0
 23 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 34 31  1  6
 32 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 37 42  2  0
 38 43  1  0
 38 44  1  0
 39 45  1  0
 41 46  2  0
 41 47  1  0
 42 48  1  0
 46 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
  7 13  1  0
  9 11  1  0
 14 20  1  0
 16 22  1  0
 33 35  2  0
 43 47  1  0
 48 49  2  0
M  END
> <Source_Id>
C09323

> <Synonyms>
Adiantifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adiantifoline

> <Canonical_Smiles>
COc1cc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)c(Oc4cc5C[C@@H]6N(C)CCc7c(OC)c(OC)c(OC)c(c5cc4OC)c67)cc1OC

> <MMDid>
6325

> <Molecular_Formula>
C42H50N2O9

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.351633

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   16.5789  -14.5015    0.0000 C   0  0
   15.8579  -14.9097    0.0000 C   0  0
   17.2960  -14.9198    0.0000 C   0  0
   17.2887  -15.7501    0.0000 C   0  0
   18.0722  -16.0164    0.0000 C   0  0
   18.5677  -15.3481    0.0000 O   0  0
   18.0880  -14.6714    0.0000 C   0  0  2  0  0  0
   18.0971  -13.8388    0.0000 C   0  0  2  0  0  0
   17.3757  -13.4250    0.0000 C   0  0
   18.8178  -13.4319    0.0000 N   0  0
   17.3791  -12.5933    0.0000 C   0  0
   16.6647  -13.8388    0.0000 C   0  0
   18.8212  -12.5968    0.0000 C   0  0
   19.5358  -13.8422    0.0000 C   0  0
   16.6647  -12.1719    0.0000 C   0  0
   18.1040  -12.1753    0.0000 C   0  0
   15.9398  -13.4250    0.0000 C   0  0
   15.9398  -12.5933    0.0000 C   0  0
   15.2183  -13.8388    0.0000 O   0  0
   15.2183  -12.1719    0.0000 O   0  0
   14.4970  -13.4250    0.0000 C   0  0
   14.4970  -12.5864    0.0000 C   0  0
   18.3244  -16.8075    0.0000 O   0  0
   16.5687  -16.1592    0.0000 C   0  0
   15.8534  -15.7406    0.0000 C   0  0
   15.2353  -16.2930    0.0000 O   0  0
   15.5671  -17.0504    0.0000 C   0  0
   16.3901  -16.9677    0.0000 O   0  0
 24  4  1  0
  3  1  1  0
  3  4  2  0
  4  5  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 13 16  1  0
 17 18  1  0
  5  6  1  0
  5 23  2  0
  7  6  1  1
  7  3  1  0
  1  2  2  0
  2 25  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END
> <Source_Id>
C09324

> <Synonyms>
(+)-Adlumine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Adlumine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]([C@H]3OC(=O)c4c5OCOc5ccc34)c2cc1OC

> <MMDid>
6326

> <Molecular_Formula>
C21H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.136889

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.0944  -11.8471    0.0000 C   0  0  2  0  0  0
    5.7668  -12.2436    0.0000 C   0  0  2  0  0  0
    5.0944  -11.0712    0.0000 C   0  0
    4.4220  -12.2299    0.0000 C   0  0
    5.7668  -11.4505    0.0000 C   0  0
    5.7599  -13.0195    0.0000 C   0  0
    6.4427  -11.8540    0.0000 C   0  0
    7.2254  -12.2678    0.0000 N   0  0
    5.7703  -10.6850    0.0000 C   0  0
    4.4185  -10.6850    0.0000 C   0  0
    4.4151  -13.0092    0.0000 C   0  0
    7.2220  -11.4850    0.0000 C   0  0
    5.0841  -13.3988    0.0000 C   0  0
    6.4289  -13.4057    0.0000 O   0  0
    6.4461  -11.0712    0.0000 C   0  0
    5.7703   -9.8988    0.0000 C   0  0
    4.4185   -9.8988    0.0000 C   0  0
    3.7392  -11.0712    0.0000 O   0  0
    3.7358  -13.3954    0.0000 O   0  0
    5.0806  -14.1747    0.0000 O   0  0
    6.4254  -14.1885    0.0000 C   0  0
    5.0978   -9.5092    0.0000 C   0  0
    3.7427   -9.5092    0.0000 O   0  0
    5.7565  -14.5678    0.0000 C   0  0
    3.0668   -9.8954    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  2  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  2  0
 10 18  1  0
 11 19  2  0
 13 20  1  0
 14 21  1  0
 16 22  2  0
 17 23  1  0
 20 24  1  0
 23 25  1  0
  8 12  1  0
  9 15  1  0
 11 13  1  0
 17 22  1  0
M  END
> <Source_Id>
C09325

> <Synonyms>
Aknadicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aknadicine

> <Canonical_Smiles>
COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3)CC1=O

> <MMDid>
6327

> <Molecular_Formula>
C19H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.157624

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    6.0194  -11.2172    0.0000 C   0  0
    5.3022  -10.8034    0.0000 C   0  0
    6.7401  -10.8103    0.0000 N   0  0
    6.0125  -12.0448    0.0000 C   0  0
    5.3056   -9.9759    0.0000 C   0  0
    4.5884  -11.2207    0.0000 C   0  0
    7.4504  -11.2310    0.0000 C   0  0
    6.7435   -9.9793    0.0000 C   0  0
    6.7263  -12.4586    0.0000 C   0  0
    6.0263   -9.5655    0.0000 C   0  0
    4.5884   -9.5621    0.0000 C   0  0
    3.8746  -10.8034    0.0000 C   0  0
    7.4435  -12.0586    0.0000 C   0  0
    8.1642  -10.8069    0.0000 O   0  0
    6.7194  -13.2828    0.0000 C   0  0
    3.8746   -9.9759    0.0000 C   0  0
    3.1573  -11.2207    0.0000 O   0  0
    8.1504  -12.4724    0.0000 C   0  0
    7.4263  -13.7000    0.0000 C   0  0
    5.9953  -13.6897    0.0000 C   0  0  1  0  0  0
    3.1573   -9.5621    0.0000 O   0  0
    8.1435  -13.2966    0.0000 N   0  0
    5.9884  -14.5207    0.0000 C   0  0
    5.2746  -13.2759    0.0000 O   0  0
    2.4401   -9.9690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 20 24  1  1
 21 25  1  0
  8 10  1  0
  9 13  2  0
 12 16  1  0
 19 22  1  0
M  END
> <Source_Id>
C09326

> <Synonyms>
Alamarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alamarine

> <Canonical_Smiles>
COc1cc2CCN3C(=O)c4cncc([C@@H](C)O)c4C=C3c2cc1O

> <MMDid>
6328

> <Molecular_Formula>
C19H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.126658

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
    4.7141   -9.9603    0.0000 C   0  0
    5.4279  -10.3741    0.0000 C   0  0  1  0  0  0
    4.7176   -9.1293    0.0000 C   0  0
    4.0038  -10.3741    0.0000 C   0  0
    6.1486   -9.9638    0.0000 N   0  0
    5.4210  -11.1983    0.0000 C   0  0
    4.0038   -8.7190    0.0000 C   0  0
    5.4348   -8.7190    0.0000 C   0  0
    3.2831   -9.9603    0.0000 C   0  0
    6.8589  -10.3879    0.0000 C   0  0
    6.1520   -9.1362    0.0000 C   0  0
    6.1348  -11.6155    0.0000 C   0  0  1  0  0  0
    3.2831   -9.1293    0.0000 C   0  0
    3.9934   -7.8879    0.0000 O   0  0
    2.5658  -10.3741    0.0000 O   0  0
    6.8520  -11.2121    0.0000 C   0  0  1  0  0  0
    6.1279  -12.4431    0.0000 C   0  0
    2.5658   -8.7190    0.0000 O   0  0
    1.8451   -9.9603    0.0000 C   0  0
    7.5658  -11.6224    0.0000 C   0  0
    5.4072  -12.8534    0.0000 C   0  0
    1.8486   -9.1259    0.0000 C   0  0
    8.2831  -11.2052    0.0000 C   0  0
    5.3934  -13.6845    0.0000 C   0  0
    4.7003  -12.4259    0.0000 N   0  0
    4.6727  -14.0776    0.0000 C   0  0
    6.1003  -14.1121    0.0000 C   0  0
    3.9762  -12.8293    0.0000 C   0  0
    4.6486  -14.9052    0.0000 C   0  0
    3.9658  -13.6569    0.0000 C   0  0
    6.0796  -14.9362    0.0000 C   0  0
    5.3555  -15.3362    0.0000 C   0  0
    6.7934  -15.3603    0.0000 O   0  0
    5.3520  -16.1638    0.0000 O   0  0
    6.7762  -16.1879    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  1
 13 18  1  0
 15 19  1  0
 16 20  1  6
 17 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  2  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  2  0
 29 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
  8 11  1  0
  9 13  1  0
 12 16  1  0
 28 30  1  0
 31 32  1  0
M  END
> <Source_Id>
C09327

> <Synonyms>
Alangicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alangicine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CC4=NCCc5cc(O)c(OC)cc45

> <MMDid>
6329

> <Molecular_Formula>
C28H36N2O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.262423

$$$$

  SciTegic01210910582D

 35 40  0  0  1  0            999 V2000
   13.9281   -6.3547    0.0000 C   0  0
   13.9454   -7.1892    0.0000 C   0  0
   13.2005   -5.9616    0.0000 C   0  0  1  0  0  0
   14.7143   -6.0823    0.0000 N   0  0
   14.7419   -7.4237    0.0000 C   0  0
   13.2385   -7.6168    0.0000 C   0  0
   12.4833   -5.5444    0.0000 C   0  0
   12.4902   -6.3892    0.0000 N   0  0
   15.2212   -6.7478    0.0000 C   0  0
   15.0971   -8.1789    0.0000 C   0  0
   12.5109   -7.2168    0.0000 C   0  0
   12.4833   -4.7203    0.0000 C   0  0  1  0  0  0
   16.0523   -6.8203    0.0000 C   0  0
   15.9247   -8.2513    0.0000 C   0  0
   11.7730   -4.3030    0.0000 C   0  0
   13.2040   -4.3168    0.0000 C   0  0  2  0  0  0
   16.4005   -7.5720    0.0000 C   0  0
   11.7799   -3.4789    0.0000 C   0  0  1  0  0  0
   13.2109   -3.4927    0.0000 C   0  0
   13.9178   -4.7272    0.0000 C   0  0
   11.0661   -3.0651    0.0000 C   0  0
   12.5005   -3.0720    0.0000 N   0  0
   14.6316   -4.3099    0.0000 C   0  0
   11.0695   -2.2341    0.0000 C   0  0
   10.3523   -3.4823    0.0000 C   0  0
   12.5040   -2.2409    0.0000 C   0  0
   10.3523   -1.8237    0.0000 C   0  0
   11.7902   -1.8272    0.0000 C   0  0
    9.6316   -3.0651    0.0000 C   0  0
    9.6316   -2.2341    0.0000 C   0  0
    8.9178   -3.4823    0.0000 O   0  0
    8.9178   -1.8237    0.0000 O   0  0
   10.3458   -0.9958    0.0000 O   0  0
    8.2041   -2.2375    0.0000 C   0  0
    8.2011   -3.0736    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12  7  1  1
  9 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 18 15  1  1
 16 19  1  0
 16 20  1  6
 18 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
 22 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 27 30  2  0
 29 31  1  0
 30 32  1  0
  5  9  2  0
  8 11  1  0
 14 17  1  0
 19 22  1  0
 26 28  1  0
 29 30  1  0
 27 33  1  0
  1  2  2  0
 32 34  1  0
  1  3  1  0
 31 35  1  0
M  END
> <Source_Id>
C09328

> <Synonyms>
Alangimarckine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alangimarckine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5c4[nH]c6ccccc56

> <MMDid>
6330

> <Molecular_Formula>
C29H37N3O3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.283492

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    0.1862    0.2069    0.0000 C   0  0
   -0.5310    0.6241    0.0000 C   0  0
    0.9034    0.6172    0.0000 N   0  0
    0.1759   -0.6172    0.0000 C   0  0
   -0.5276    1.4517    0.0000 C   0  0
   -1.2448    0.2069    0.0000 C   0  0
    1.6172    0.1931    0.0000 C   0  0
    0.9069    1.4448    0.0000 C   0  0
    0.8931   -1.0345    0.0000 C   0  0
    0.1897    1.8621    0.0000 C   0  0
   -1.2448    1.8655    0.0000 C   0  0
   -1.9621    0.6241    0.0000 C   0  0
    1.6069   -0.6310    0.0000 C   0  0
    2.3310    0.6172    0.0000 O   0  0
    0.8828   -1.8552    0.0000 C   0  0
   -1.9621    1.4517    0.0000 C   0  0
   -2.6793    0.2069    0.0000 O   0  0
    2.3172   -1.0483    0.0000 C   0  0
    1.5931   -2.2759    0.0000 C   0  0
    0.1586   -2.2655    0.0000 C   0  0
   -2.6793    1.8655    0.0000 O   0  0
    2.3069   -1.8690    0.0000 N   0  0
    0.1552   -3.0931    0.0000 C   0  0
   -3.3966    1.4552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  2  0
 21 24  1  0
  8 10  1  0
  9 13  2  0
 12 16  1  0
 19 22  1  0
M  END
> <Source_Id>
C09329

> <Synonyms>
Alangimarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alangimarine

> <Canonical_Smiles>
COc1cc2CCN3C(=O)c4cncc(C=C)c4C=C3c2cc1O

> <MMDid>
6331

> <Molecular_Formula>
C19H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.116093

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   15.9658  -11.8323    0.0000 C   0  0  2  0  0  0
   15.2451  -11.4220    0.0000 C   0  0
   16.6831  -11.4289    0.0000 N   0  0
   15.9555  -12.6599    0.0000 C   0  0
   15.2486  -10.5944    0.0000 C   0  0
   14.5348  -11.8358    0.0000 C   0  0
   17.3900  -11.8461    0.0000 C   0  0
   16.6865  -10.6013    0.0000 C   0  0
   16.6727  -13.0772    0.0000 C   0  0  2  0  0  0
   15.9693  -10.1806    0.0000 C   0  0
   14.5348  -10.1772    0.0000 C   0  0
   13.8141  -11.4220    0.0000 C   0  0
   17.3831  -12.6737    0.0000 C   0  0
   18.1038  -11.4254    0.0000 O   0  0
   16.6624  -13.9013    0.0000 C   0  0  2  0  0  0
   13.8141  -10.5944    0.0000 C   0  0
   13.0969  -11.8358    0.0000 O   0  0
   18.0934  -13.0909    0.0000 C   0  0
   17.3658  -14.3151    0.0000 C   0  0  1  0  0  0
   15.9383  -14.3047    0.0000 C   0  0
   13.0969  -10.1772    0.0000 O   0  0
   18.0831  -13.9151    0.0000 O   0  0
   17.3589  -15.1427    0.0000 O   0  0
   15.9348  -15.1358    0.0000 C   0  0
   12.3796  -10.5909    0.0000 C   0  0
   18.0762  -15.5599    0.0000 C   0  0  2  0  0  0
   18.0762  -16.3875    0.0000 O   0  0
   18.7934  -15.1461    0.0000 C   0  0  1  0  0  0
   18.7934  -16.8013    0.0000 C   0  0  1  0  0  0
   19.5107  -15.5634    0.0000 C   0  0  2  0  0  0
   18.7900  -14.3151    0.0000 O   0  0
   19.5107  -16.3910    0.0000 C   0  0  2  0  0  0
   18.7831  -17.6254    0.0000 C   0  0
   20.2279  -15.1392    0.0000 O   0  0
   20.2210  -16.8013    0.0000 O   0  0
   19.5003  -18.0427    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 15 19  1  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 19 23  1  1
 20 24  2  0
 21 25  1  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 19 22  1  0
 30 32  1  0
M  END
> <Source_Id>
C09330

> <Synonyms>
Alangiside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alangiside

> <Canonical_Smiles>
COc1cc2CCN3[C@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O

> <MMDid>
6332

> <Molecular_Formula>
C25H31NO10

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.194799

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    6.3294  -11.1645    0.0000 C   0  0  1  0  0  0
    5.5225  -11.3508    0.0000 C   0  0  2  0  0  0
    6.8949  -11.7714    0.0000 C   0  0
    6.6880  -10.4163    0.0000 N   0  0
    4.8742  -10.8335    0.0000 C   0  0
    5.2811  -12.1439    0.0000 O   0  0
    6.6536  -12.5576    0.0000 C   0  0
    7.7018  -11.5852    0.0000 C   0  0
    6.3260   -9.6680    0.0000 C   0  0
    7.5156  -10.4128    0.0000 C   0  0
    4.8742  -10.0094    0.0000 C   0  0
    4.1570  -11.2542    0.0000 C   0  0
    5.8467  -12.7508    0.0000 C   0  0  1  0  0  0
    7.2122  -13.1645    0.0000 C   0  0
    8.2639  -12.1921    0.0000 C   0  0
    5.5191   -9.4921    0.0000 C   0  0
    4.1570   -9.5956    0.0000 C   0  0
    3.4363  -10.8370    0.0000 C   0  0
    5.6294  -13.5473    0.0000 O   0  0
    8.0191  -12.9818    0.0000 C   0  0
    6.9708  -13.9542    0.0000 O   0  0
    3.4363  -10.0094    0.0000 C   0  0
    2.7191  -11.2542    0.0000 O   0  0
    4.8225  -13.7576    0.0000 C   0  0
    8.6018  -13.5645    0.0000 O   0  0
    7.5570  -14.5439    0.0000 C   0  0
    2.7191   -9.5956    0.0000 O   0  0
    2.0018  -10.8370    0.0000 C   0  0
    8.3880  -14.3645    0.0000 C   0  0
    2.0018  -10.0059    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  1
 14 20  2  0
 14 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 25 29  1  0
 27 30  1  0
  7 13  1  0
 11 16  1  0
 15 20  1  0
 18 22  1  0
M  END
> <Source_Id>
C09331

> <Synonyms>
Alpinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alpinine

> <Canonical_Smiles>
CO[C@H]1O[C@@H]2[C@H](N(C)CCc3cc(OC)c(OC)cc23)c4ccc(OC)c(OC)c14

> <MMDid>
6333

> <Molecular_Formula>
C23H29NO6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.199489

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   10.2956   -9.6553    0.0000 C   0  0
   10.9433   -9.1453    0.0000 C   0  0  1  0  0  0
   10.2901  -10.4701    0.0000 C   0  0
    9.5962   -9.2385    0.0000 C   0  0
   11.7419   -9.3280    0.0000 C   0  0
   11.3978   -9.8137    0.0000 C   0  0
   10.9301  -10.9875    0.0000 C   0  0  1  0  0  0
    9.5837  -10.8724    0.0000 C   0  0
    8.8821   -9.6450    0.0000 C   0  0
   12.0918  -10.0683    0.0000 C   0  0
   12.2070   -8.6489    0.0000 C   0  0
   10.5890   -9.9325    0.0000 N   0  0
   11.7299  -10.8078    0.0000 C   0  0
    8.8781  -10.4628    0.0000 C   0  0
    8.1082   -9.3883    0.0000 O   0  0
   12.9110  -10.1370    0.0000 C   0  0
   13.0277   -8.7207    0.0000 C   0  0
   11.0643  -10.2685    0.0000 C   0  0
    8.0982  -10.7092    0.0000 O   0  0
    7.6216  -10.0473    0.0000 C   0  0
   13.3833   -9.4640    0.0000 C   0  0
   13.4312   -8.0105    0.0000 O   0  0
   14.1888   -9.4664    0.0000 O   0  0
   14.5984   -8.7686    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 21 23  1  0
 23 24  1  0
  7 12  1  6
  9 14  1  0
 10 13  1  0
 17 21  1  0
 19 20  1  0
M  END
> <Source_Id>
C09333

> <Synonyms>
Amurensine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amurensine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)C[C@H](c2cc1O)c4cc5OCOc5cc34

> <MMDid>
6334

> <Molecular_Formula>
C19H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.131409

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   15.0009  -14.9552    0.0000 C   0  0  2  0  0  0
   15.0181  -14.1517    0.0000 C   0  0
   15.6871  -15.3793    0.0000 C   0  0
   14.2974  -15.3414    0.0000 C   0  0
   15.6974  -14.5448    0.0000 C   0  0
   15.7284  -13.7690    0.0000 C   0  0
   14.3319  -13.7345    0.0000 C   0  0
   16.3974  -14.9931    0.0000 C   0  0  1  0  0  0
   15.6629  -16.1828    0.0000 C   0  0
   14.2733  -16.1448    0.0000 C   0  0
   17.0733  -14.5584    0.0000 C   0  0
   16.4181  -14.1897    0.0000 C   0  0
   15.7491  -12.9586    0.0000 C   0  0
   14.3491  -12.9276    0.0000 C   0  0
   17.0802  -15.4103    0.0000 N   0  0
   14.9560  -16.5655    0.0000 C   0  0
   13.5629  -16.5310    0.0000 O   0  0
   15.0595  -12.5414    0.0000 C   0  0
   13.7560  -12.3690    0.0000 O   0  0
   17.7905  -15.0172    0.0000 C   0  0
   14.9319  -17.3724    0.0000 O   0  0
   13.5560  -17.3379    0.0000 C   0  0
   14.9147  -11.7414    0.0000 O   0  0
   14.1112  -11.6379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  1
  9 16  1  0
 10 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
  8 12  1  0
 10 16  1  0
 15 11  1  0
 14 18  2  0
 23 24  1  0
M  END
> <Source_Id>
C09334

> <Synonyms>
Amurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amurine

> <Canonical_Smiles>
COC1=C[C@]23CCN(C)[C@H](Cc4cc5OCOc5cc24)C3=CC1=O

> <MMDid>
6335

> <Molecular_Formula>
C19H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.131409

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   16.6654  -14.5901    0.0000 C   0  0
   15.9551  -14.1694    0.0000 C   0  0
   16.6654  -15.4177    0.0000 C   0  0
   17.3792  -14.1728    0.0000 C   0  0
   15.9585  -13.3453    0.0000 C   0  0
   15.2344  -14.5866    0.0000 C   0  0
   15.9516  -15.8280    0.0000 C   0  0
   17.3826  -15.8280    0.0000 C   0  0  1  0  0  0
   18.0964  -14.5866    0.0000 C   0  0  1  0  0  0
   15.2482  -12.9315    0.0000 C   0  0
   16.6758  -12.9315    0.0000 C   0  0
   15.2344  -15.4142    0.0000 C   0  0
   14.5206  -14.1625    0.0000 O   0  0
   15.9516  -16.6522    0.0000 O   0  0
   18.0999  -15.4142    0.0000 N   0  0
   17.3895  -16.6522    0.0000 C   0  0
   18.8206  -14.1694    0.0000 C   0  0
   15.2447  -12.1039    0.0000 C   0  0
   14.5309  -13.3487    0.0000 C   0  0
   16.6758  -12.1039    0.0000 C   0  0
   17.3964  -13.3418    0.0000 C   0  0
   15.2344  -17.0659    0.0000 C   0  0
   15.9585  -11.6866    0.0000 C   0  0
   14.5240  -11.6901    0.0000 C   0  0
   13.8102  -12.9384    0.0000 C   0  0
   15.9620  -10.8625    0.0000 O   0  0
   13.8068  -12.1108    0.0000 C   0  0
   14.5240  -10.8625    0.0000 O   0  0
   16.6792  -10.4487    0.0000 C   0  0
   13.8102  -10.4487    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  5  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  1
  9 17  1  6
 10 18  2  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 14 22  1  0
 18 23  1  0
 18 24  1  0
 19 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
 26 29  1  0
 28 30  1  0
  7 12  1  0
  9 15  1  0
 23 20  2  0
 25 27  1  0
M  END
> <Source_Id>
C09335

> <Synonyms>
Ancistrocladine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ancistrocladine

> <Canonical_Smiles>
COc1cc(O)c(c2C[C@H](C)N[C@@H](C)c12)c3c(C)cc(OC)c4c(OC)cccc34

> <MMDid>
6336

> <Molecular_Formula>
C25H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.209659

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
    4.3199  -12.4300    0.0000 C   0  0
    4.3234  -11.5989    0.0000 C   0  0
    5.0372  -12.8472    0.0000 C   0  0  3  0  0  0
    3.6061  -12.8437    0.0000 C   0  0
    5.0441  -11.1886    0.0000 C   0  0
    3.6061  -11.1851    0.0000 C   0  0
    5.7579  -12.4334    0.0000 N   0  0
    5.0268  -13.6748    0.0000 O   0  0
    2.8855  -12.4300    0.0000 C   0  0
    3.6027  -13.6713    0.0000 O   0  0
    5.7579  -11.6058    0.0000 C   0  0
    5.0510  -10.3644    0.0000 C   0  0
    2.8855  -11.5989    0.0000 C   0  0
    6.4717  -12.8506    0.0000 C   0  0
    5.7441  -14.0851    0.0000 C   0  0
    2.1717  -12.8437    0.0000 O   0  0
    2.8820  -14.0782    0.0000 C   0  0
    6.4751  -11.1989    0.0000 C   0  0
    5.7717   -9.9541    0.0000 C   0  0
    1.4579  -12.4300    0.0000 C   0  0
    6.4855  -10.3748    0.0000 C   0  0
    7.1820  -11.6162    0.0000 C   0  0
    7.2027   -9.9679    0.0000 C   0  0
    7.8958  -11.2162    0.0000 C   0  0
    7.9061  -10.3920    0.0000 C   0  0
    8.6751  -11.4782    0.0000 O   0  0
    8.6924  -10.1506    0.0000 O   0  0
    9.1682  -10.8196    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  4
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  2  0
 16 20  1  0
 18 21  2  0
 18 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
  7 11  1  0
  9 13  1  0
 19 21  1  0
 24 25  1  0
 27 28  1  0
M  END
> <Source_Id>
C09336

> <Synonyms>
Angoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angoline

> <Canonical_Smiles>
COC1N(C)c2c(ccc3cc4OCOc4cc23)c5ccc(OC)c(OC)c15

> <MMDid>
6337

> <Molecular_Formula>
C22H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.141974

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    9.2575   -7.0823    0.0000 C   0  0  1  0  0  0
    8.5368   -6.6720    0.0000 C   0  0
    9.9748   -6.6789    0.0000 N   0  0
    9.2472   -7.9099    0.0000 C   0  0
    8.5403   -5.8444    0.0000 C   0  0
    7.8265   -7.0858    0.0000 C   0  0
   10.6817   -7.0961    0.0000 C   0  0
    9.9782   -5.8513    0.0000 C   0  0
    9.9644   -8.3272    0.0000 C   0  0  1  0  0  0
    9.2610   -5.4306    0.0000 C   0  0
    7.8265   -5.4272    0.0000 C   0  0
    7.1058   -6.6720    0.0000 C   0  0
   10.6748   -7.9237    0.0000 C   0  0  1  0  0  0
    9.9541   -9.1513    0.0000 C   0  0
    7.1058   -5.8444    0.0000 C   0  0
    6.3886   -7.0858    0.0000 O   0  0
   11.3851   -8.3409    0.0000 C   0  0
   10.6575   -9.5651    0.0000 C   0  0
    6.3886   -5.4272    0.0000 O   0  0
   11.3748   -9.1651    0.0000 O   0  0
   12.1026   -7.9337    0.0000 C   0  0
    7.8208   -4.6000    0.0000 O   0  0
    5.6728   -5.8374    0.0000 C   0  0
    5.6742   -6.6731    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 11 15  2  0
 12 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
  8 10  1  0
  9 13  1  0
 12 15  1  0
 18 20  1  0
  1  2  1  0
 17 21  1  0
  1  3  1  0
 11 22  1  0
  1  4  1  1
 19 23  1  0
  2  5  2  0
 16 24  1  0
M  END
> <Source_Id>
C09337

> <Synonyms>
Ankorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ankorine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO

> <MMDid>
6338

> <Molecular_Formula>
C19H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.209659

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
    5.5323  -10.8477    0.0000 C   0  0
    4.8151  -11.2615    0.0000 C   0  0
    6.2392  -11.2650    0.0000 C   0  0  1  0  0  0
    5.5358  -10.0201    0.0000 C   0  0
    4.8185  -12.0891    0.0000 C   0  0
    4.0978  -10.8477    0.0000 C   0  0
    6.2392  -12.0891    0.0000 C   0  0
    6.9634  -10.8546    0.0000 N   0  0
    4.8185   -9.6064    0.0000 C   0  0
    6.2496   -9.6098    0.0000 C   0  0
    5.5289  -12.4960    0.0000 C   0  0
    4.1082  -12.4960    0.0000 C   0  0
    4.1013  -10.0236    0.0000 C   0  0
    3.3116  -11.1029    0.0000 O   0  0
    6.9668  -10.0270    0.0000 C   0  0
    5.5289  -13.3167    0.0000 C   0  0
    4.1047  -13.3133    0.0000 C   0  0
    3.3185   -9.7650    0.0000 O   0  0
    2.8254  -10.4339    0.0000 C   0  0
    4.8151  -13.7270    0.0000 C   0  0
    4.8116  -14.5546    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 17 20  1  0
 18 19  1  0
M  END
> <Source_Id>
C09338

> <Synonyms>
Annolobine
 Anolobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Annolobine

> <Canonical_Smiles>
Oc1ccc2c(C[C@H]3NCCc4cc5OCOc5c2c34)c1

> <MMDid>
6339

> <Molecular_Formula>
C17H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.105194

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
    5.5387  -11.3439    0.0000 C   0  0
    4.8207  -11.7617    0.0000 C   0  0
    5.5421  -10.5121    0.0000 C   0  0
    6.2490  -11.7617    0.0000 C   0  0  1  0  0  0
    4.0992  -11.3439    0.0000 C   0  0
    4.8241  -12.5901    0.0000 C   0  0
    4.8207  -10.0941    0.0000 C   0  0
    6.2594  -10.0975    0.0000 C   0  0
    6.2490  -12.5901    0.0000 C   0  0
    6.9773  -11.3508    0.0000 N   0  0
    4.1027  -10.5121    0.0000 C   0  0
    3.3055  -11.5956    0.0000 O   0  0
    5.5387  -13.0004    0.0000 C   0  0
    4.1061  -12.9970    0.0000 C   0  0
    6.9807  -10.5155    0.0000 C   0  0
    3.3124  -10.2569    0.0000 O   0  0
    2.8185  -10.9190    0.0000 C   0  0
    5.5352  -13.8253    0.0000 C   0  0
    4.1061  -13.8219    0.0000 C   0  0
    4.8207  -14.2363    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 18 20  2  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 16 17  1  0
 19 20  1  0
M  END
> <Source_Id>
C09339

> <Synonyms>
(-)-Annonaine
 Anonaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Annonaine

> <Canonical_Smiles>
C1Cc2cc3OCOc3c4c5ccccc5C[C@@H](N1)c24

> <MMDid>
6340

> <Molecular_Formula>
C17H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.110279

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    5.4203  -11.2883    0.0000 C   0  0
    4.7099  -11.6986    0.0000 C   0  0
    6.1341  -11.7020    0.0000 C   0  0  1  0  0  0
    5.4272  -10.4607    0.0000 C   0  0
    4.7134  -12.5227    0.0000 C   0  0
    3.9927  -11.2883    0.0000 C   0  0
    6.1341  -12.5262    0.0000 C   0  0
    6.8582  -11.2951    0.0000 N   0  0
    4.7134  -10.0434    0.0000 C   0  0
    6.1444  -10.0469    0.0000 C   0  0
    5.4203  -12.9365    0.0000 C   0  0
    4.0030  -12.9331    0.0000 C   0  0
    3.9961  -10.4641    0.0000 C   0  0
    3.2720  -11.6986    0.0000 O   0  0
    6.8616  -10.4676    0.0000 C   0  0
    7.5720  -11.7055    0.0000 C   0  0
    5.4168  -13.7572    0.0000 C   0  0
    3.9996  -13.7538    0.0000 C   0  0
    3.2754  -10.0434    0.0000 O   0  0
    4.7099  -14.1641    0.0000 C   0  0
    3.2754  -14.1607    0.0000 O   0  0
    2.5582  -10.4572    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 20  1  0
M  END
> <Source_Id>
C09340

> <Synonyms>
(-)-Apoglaziovine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Apoglaziovine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccc(O)cc4c(c1O)c23

> <MMDid>
6341

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   17.2982  -14.1853    0.0000 C   0  0
   16.7361  -13.6129    0.0000 C   0  0  1  0  0  0
   17.2878  -14.9949    0.0000 C   0  0
   18.0009  -13.7922    0.0000 C   0  0
   15.8137  -14.2784    0.0000 N   0  0
   15.9333  -13.6026    0.0000 C   0  0
   16.7161  -15.5495    0.0000 C   0  0
   17.9802  -15.4012    0.0000 C   0  0
   18.6932  -14.1984    0.0000 C   0  0
   15.9057  -15.5391    0.0000 C   0  0  1  0  0  0
   16.4867  -14.6217    0.0000 C   0  0
   15.3651  -14.1647    0.0000 C   0  0
   18.6829  -15.0087    0.0000 C   0  0
   19.3788  -13.8026    0.0000 O   0  0
   15.3513  -14.9674    0.0000 C   0  0
   14.6727  -13.7440    0.0000 C   0  0
   19.3684  -15.4081    0.0000 O   0  0
   20.0677  -14.1984    0.0000 C   0  0
   14.6417  -15.3564    0.0000 C   0  0
   13.9665  -14.1371    0.0000 C   0  0
   20.0608  -15.0018    0.0000 C   0  0
   13.9492  -14.9432    0.0000 C   0  0
   13.2603  -13.7750    0.0000 O   0  0
   13.2845  -15.3839    0.0000 O   0  0
   12.5611  -14.1750    0.0000 C   0  0
   12.5956  -14.9880    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
 10  5  1  6
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  7 10  1  0
  9 13  1  0
 12 15  2  0
 20 22  1  0
M  END
> <Source_Id>
C09341

> <Synonyms>
(-)-Argemonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Argemonine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC

> <MMDid>
6342

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    9.6653   -8.6169    0.0000 C   0  0
    8.9550   -7.3686    0.0000 C   0  0
    9.6722   -7.7893    0.0000 C   0  0  2  0  0  0
    8.9618   -6.5411    0.0000 C   0  0
    8.2446   -7.7859    0.0000 C   0  0
   10.3894   -7.3755    0.0000 N   0  0
    8.2446   -6.1273    0.0000 C   0  0
    9.6791   -6.1307    0.0000 C   0  0
    7.5239   -7.3686    0.0000 C   0  0
   10.3929   -6.5445    0.0000 C   0  0
   11.1032   -7.7893    0.0000 C   0  0
    7.5239   -6.5411    0.0000 C   0  0
    6.8067   -7.7859    0.0000 O   0  0
    6.8067   -6.1273    0.0000 O   0  0
    6.0894   -7.3686    0.0000 C   0  0
    6.0894   -6.5342    0.0000 C   0  0
   10.3763   -9.0353    0.0000 C   0  0
   10.3680   -9.8581    0.0000 C   0  0
   11.0790  -10.2765    0.0000 C   0  0
   11.7969   -9.8700    0.0000 C   0  0
   11.8038   -9.0450    0.0000 C   0  0
   11.0928   -8.6266    0.0000 C   0  0
   12.5079  -10.2884    0.0000 O   0  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  8 10  1  0
  9 12  1  0
  1 17  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  3  1  1  6
  3  6  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4  7  1  0
 20 23  1  0
M  END
> <Source_Id>
C09342

> <Synonyms>
Armepavine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Armepavine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H](Cc3ccc(O)cc3)c2cc1OC

> <MMDid>
6343

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.0034    0.3276    0.0000 C   0  0
    0.7172    0.7414    0.0000 C   0  0
    0.0034   -0.4966    0.0000 C   0  0
   -0.7172    0.7414    0.0000 C   0  0
    1.4345    0.3207    0.0000 C   0  0
    0.7207    1.5690    0.0000 C   0  0
    0.7138   -0.9138    0.0000 C   0  0
   -0.7138   -0.9034    0.0000 C   0  0
   -0.7172    1.5690    0.0000 C   0  0
   -1.4345    0.3276    0.0000 O   0  0
    1.4310   -0.5034    0.0000 C   0  0
    2.1552    0.7345    0.0000 N   0  0
    0.0034    1.9828    0.0000 C   0  0
    1.4414    1.9793    0.0000 C   0  0
    0.7069   -1.7379    0.0000 C   0  0
   -0.7207   -1.7276    0.0000 C   0  0
   -1.4276    1.9828    0.0000 O   0  0
   -2.1552    0.7448    0.0000 C   0  0
    2.1448   -0.9138    0.0000 O   0  0
    2.1586    1.5655    0.0000 C   0  0
   -0.0103   -2.1448    0.0000 C   0  0
   -1.4345   -2.1414    0.0000 O   0  0
   -2.1448    1.5759    0.0000 C   0  0
   -0.0138   -2.9655    0.0000 O   0  0
   -2.1483   -1.7241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  1  0
 21 24  1  0
 22 25  1  0
  7 11  1  0
  9 13  1  0
 14 20  2  0
 16 21  1  0
M  END
> <Source_Id>
C09343

> <Synonyms>
Atheroline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Atheroline

> <Canonical_Smiles>
COc1cc2c(cc1O)C(=O)c3nccc4cc(OC)c(OC)c2c34

> <MMDid>
6344

> <Molecular_Formula>
C19H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.095024

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    0.1828   -0.4345    0.0000 C   0  0  2  0  0  0
   -0.5034   -0.0310    0.0000 C   0  0
    0.8793   -0.0345    0.0000 C   0  0  1  0  0  0
    0.1828   -1.2345    0.0000 O   0  0
   -0.5000    0.7690    0.0000 C   0  0  1  0  0  0
   -1.1931   -0.4310    0.0000 C   0  0
    0.8862    0.7621    0.0000 C   0  0  2  0  0  0
    1.5690   -0.4345    0.0000 C   0  0  1  0  0  0
    1.5690   -1.2345    0.0000 C   0  0
    0.1931    1.1655    0.0000 C   0  0
   -1.1931    1.1690    0.0000 C   0  0
   -0.5069    1.5690    0.0000 C   0  0
   -1.8862   -0.0310    0.0000 C   0  0
   -1.1897   -1.2310    0.0000 C   0  0
    1.5828    1.1586    0.0000 O   0  0
    2.2621   -0.0345    0.0000 C   0  0
    2.1345   -1.8000    0.0000 O   0  0
   -1.8862    0.7690    0.0000 C   0  0
   -2.5793   -0.4310    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  0
  7 15  1  6
  8 16  1  6
  9 17  2  0
 11 18  2  0
 13 19  2  0
  7 10  1  0
  8  9  1  0
 13 18  1  0
M  END
> <Source_Id>
C09344

> <Synonyms>
Artemisin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Artemisin

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@@H](O)C[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C

> <MMDid>
6345

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    6.0340  -12.3350    0.0000 C   0  0  2  0  0  0
    5.3098  -12.7335    0.0000 C   0  0  2  0  0  0
    6.6373  -12.9015    0.0000 C   0  0
    5.8791  -11.5226    0.0000 C   0  0
    5.4647  -13.5459    0.0000 O   0  0
    4.7090  -12.1694    0.0000 C   0  0
    6.2852  -13.6493    0.0000 C   0  0
    7.4447  -12.7467    0.0000 C   0  0
    5.0635  -11.4190    0.0000 C   0  0
    3.8979  -12.3632    0.0000 C   0  0
    6.6811  -14.3711    0.0000 O   0  0
    4.6911  -10.6721    0.0000 C   0  0
    3.2403  -11.8546    0.0000 C   0  0
    3.7257  -13.1712    0.0000 C   0  0
    3.8757  -10.4977    0.0000 C   0  0  1  0  0  0
    5.1975  -10.0219    0.0000 C   0  0
    3.2337  -11.0253    0.0000 C   0  0
    3.6821   -9.6963    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 15 18  1  1
  5  7  1  0
 15 17  1  0
M  END
> <Source_Id>
C09345

> <Synonyms>
Artemorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Artemorin

> <Canonical_Smiles>
C\C\1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1

> <MMDid>
6346

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -1.7345    0.5759    0.0000 C   0  0  2  0  0  0
   -0.9069    0.5586    0.0000 C   0  0  2  0  0  0
   -2.0069   -0.2034    0.0000 C   0  0  1  0  0  0
   -2.5483    0.4138    0.0000 O   0  0
   -0.6724   -0.2310    0.0000 C   0  0  1  0  0  0
   -0.4310    1.2414    0.0000 C   0  0  1  0  0  0
   -1.3483   -0.7000    0.0000 C   0  0  1  0  0  0
    0.0966   -0.5448    0.0000 C   0  0  2  0  0  0
   -0.6793   -1.0552    0.0000 C   0  0
    0.3931    1.3000    0.0000 C   0  0
   -0.8379    1.9586    0.0000 C   0  0
   -1.3621   -1.5276    0.0000 O   0  0
    0.8241   -0.1379    0.0000 C   0  0  1  0  0  0
    0.0931   -1.3655    0.0000 O   0  0
    0.9483    0.6862    0.0000 C   0  0  2  0  0  0
    1.5690   -0.5103    0.0000 C   0  0
    1.7690    0.8207    0.0000 O   0  0
    2.1517    0.0828    0.0000 C   0  0
    1.7035   -1.3241    0.0000 C   0  0
    2.9690   -0.0414    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  6 11  1  6
  7 12  1  1
  8 13  1  0
  8 14  1  6
 15 10  1  1
 13 16  1  1
 15 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  2  0
  3  4  1  6
  5  7  1  0
 13 15  1  0
 17 18  1  0
M  END
> <Source_Id>
C09346

> <Synonyms>
Autumnolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Autumnolide

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]3(C)[C@@H](O)[C@@H]4O[C@@H]4[C@@H]13

> <MMDid>
6347

> <Molecular_Formula>
C15H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.131075

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
   16.2332  -15.2210    0.0000 C   0  0
   16.9470  -14.8141    0.0000 C   0  0
   15.5125  -14.8141    0.0000 C   0  0
   16.2332  -16.0486    0.0000 C   0  0
   16.9504  -13.9831    0.0000 C   0  0
   17.6608  -15.2245    0.0000 C   0  0
   15.5159  -13.9865    0.0000 C   0  0
   14.7263  -15.0624    0.0000 O   0  0
   16.9435  -16.4624    0.0000 C   0  0
   15.5228  -16.4589    0.0000 C   0  0
   16.2332  -13.5658    0.0000 C   0  0
   17.6711  -13.5693    0.0000 C   0  0
   17.6573  -16.0486    0.0000 C   0  0
   18.3780  -14.8210    0.0000 N   0  0
   14.7332  -13.7245    0.0000 O   0  0
   14.2401  -14.3934    0.0000 C   0  0
   16.9435  -17.2796    0.0000 C   0  0
   15.5228  -17.2796    0.0000 C   0  0
   16.2297  -12.7383    0.0000 O   0  0
   18.3884  -13.9900    0.0000 C   0  0
   18.3677  -16.4624    0.0000 O   0  0
   16.2297  -17.6865    0.0000 C   0  0
   15.5135  -12.3288    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 13 21  2  0
 17 22  2  0
  7 11  1  0
  9 13  1  0
 14 20  1  0
 15 16  1  0
 18 22  1  0
 19 23  1  0
M  END
> <Source_Id>
C09347

> <Synonyms>
Atherospermidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Atherospermidine

> <Canonical_Smiles>
COc1c2OCOc2c3c4ccccc4C(=O)c5nccc1c35

> <MMDid>
6348

> <Molecular_Formula>
C18H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.068809

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.7172    0.4172    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8276    0.0000 C   0  0
    1.4379    0.8276    0.0000 C   0  0
    0.0000   -0.8276    0.0000 C   0  0
    1.4310   -0.8310    0.0000 C   0  0
   -0.7207    0.4172    0.0000 C   0  0
    2.1552    0.4103    0.0000 C   0  0
   -0.7207   -0.4138    0.0000 C   0  0
    2.1517   -0.4172    0.0000 N   0  0
   -1.4310    0.8276    0.0000 O   0  0
   -1.4310   -0.8276    0.0000 O   0  0
   -2.1483    0.4172    0.0000 C   0  0
   -2.1483   -0.4138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09348

> <Synonyms>
Backebergine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Backebergine

> <Canonical_Smiles>
COc1cc2ccncc2cc1OC

> <MMDid>
6349

> <Molecular_Formula>
C11H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.078979

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   14.0277  -11.4513    0.0000 C   0  0  2  0  0  0
   13.2826  -11.0741    0.0000 C   0  0  2  0  0  0
   13.9834  -10.6216    0.0000 O   0  0
   14.2020  -12.2638    0.0000 C   0  0
   12.5315  -11.4290    0.0000 C   0  0
   13.2024  -10.2466    0.0000 C   0  0
   13.6807  -12.9036    0.0000 C   0  0  1  0  0  0
   11.8271  -10.9967    0.0000 C   0  0  1  0  0  0
   12.8513  -12.8889    0.0000 C   0  0  1  0  0  0
   13.9201  -13.6943    0.0000 C   0  0
   11.1932  -11.5352    0.0000 C   0  0
   12.5841  -13.6721    0.0000 O   0  0
   12.3384  -12.2346    0.0000 C   0  0
   13.2418  -14.1720    0.0000 C   0  0
   14.7011  -13.9701    0.0000 C   0  0
   11.5126  -12.3036    0.0000 C   0  0
   13.2226  -14.9994    0.0000 O   0  0
   11.0815  -13.0071    0.0000 C   0  0
   11.7636  -10.1741    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  4  1  6
  5  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  1
  9 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 14 17  2  0
 16 18  1  0
  2  3  1  0
 12 14  1  0
 13 16  1  0
  8 19  1  1
M  END
> <Source_Id>
C09349

> <Synonyms>
Baileyin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baileyin

> <Canonical_Smiles>
C\C\1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@H]3[C@H](C1)OC(=O)C3=C

> <MMDid>
6350

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    0.7241    0.1276    0.0000 C   0  0  2  0  0  0
    0.2345   -0.5414    0.0000 C   0  0
    0.2379    0.8069    0.0000 C   0  0
    1.0966    0.8655    0.0000 C   0  0
    1.3103   -0.4517    0.0000 C   0  0
   -0.5552   -0.2793    0.0000 C   0  0  1  0  0  0
   -0.5517    0.5552    0.0000 C   0  0  2  0  0  0
    1.9138    0.7379    0.0000 C   0  0
    0.7241    1.6035    0.0000 C   0  0
    2.0414   -0.0793    0.0000 O   0  0
    1.1759   -1.2690    0.0000 O   0  0
   -1.2690   -0.6931    0.0000 C   0  0  2  0  0  0
   -0.5655   -1.1035    0.0000 C   0  0
   -1.2690    0.9655    0.0000 C   0  0
   -1.9862   -0.2759    0.0000 C   0  0
   -1.2759   -1.5207    0.0000 C   0  0
   -1.9862    0.5552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  7  3  1  6
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
 12 15  1  0
 12 16  1  1
 14 17  1  0
  6  7  1  0
  8 10  1  0
 15 17  1  0
M  END
> <Source_Id>
C09350

> <Synonyms>
Bakkenolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bakkenolide A

> <Canonical_Smiles>
C[C@H]1CCC[C@@H]2C[C@@]3(C[C@]12C)C(=C)COC3=O

> <MMDid>
6351

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    1.9056  -11.7154    0.0000 O   0  0
    2.6325  -11.2987    0.0000 C   0  0
    3.3553  -11.7154    0.0000 C   0  0
    3.3578  -12.3942    0.0000 C   0  0
    4.4169  -11.6318    0.0000 O   0  0
    5.0987  -11.1410    0.0000 C   0  0  1  0  0  0
    4.0002  -10.3402    0.0000 C   0  0
    3.7393  -11.1410    0.0000 C   0  0
    4.8386  -10.3419    0.0000 C   0  0
    5.3324   -9.6665    0.0000 O   0  0
    4.9600  -13.0456    0.0000 C   0  0  2  0  0  0
    5.5344  -12.4329    0.0000 C   0  0  1  0  0  0
    4.1240  -13.0670    0.0000 C   0  0  2  0  0  0
    5.2350  -13.8320    0.0000 C   0  0
    5.5196  -11.8004    0.0000 C   0  0
    6.4946  -12.7316    0.0000 O   0  0
    3.8869  -13.8665    0.0000 O   0  0
    4.5749  -14.3397    0.0000 C   0  0
    6.0392  -14.0701    0.0000 C   0  0
    7.2602  -12.2645    0.0000 C   0  0
    4.5981  -15.1787    0.0000 O   0  0
    5.7314  -10.7195    0.0000 C   0  0
    7.9352  -12.7295    0.0000 C   0  0
    7.2598  -11.5067    0.0000 O   0  0
    8.6974  -12.2658    0.0000 C   0  0
    7.9361  -13.4522    0.0000 C   0  0
    8.6553  -11.5497    0.0000 C   0  0
  7  8  2  0
  5  6  1  0
  9  7  1  0
  8  5  1  0
  6  9  1  0
  2  3  1  0
  9 10  2  0
  1  2  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  1  0
 12 16  1  1
 13  4  1  6
 13 17  1  0
 14 18  1  0
 14 19  2  0
  6 15  1  1
 16 20  1  0
  4  3  2  0
 18 21  2  0
  6 22  1  6
 20 23  1  0
 20 24  2  0
  3  8  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 17 18  1  0
M  END
> <Source_Id>
C09351

> <Synonyms>
Budlein A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Budlein A

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\CO

> <MMDid>
6352

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
   26.2654   -4.3298    0.0000 C   0  0
   25.1475   -5.0285    0.0000 C   0  0  1  0  0  0
   26.2654   -3.0022    0.0000 C   0  0
   27.4532   -5.0285    0.0000 C   0  0
   23.9597   -4.3298    0.0000 N   0  0
   25.1475   -6.3560    0.0000 C   0  0
   27.4532   -2.3035    0.0000 C   0  0
   25.0776   -2.3035    0.0000 C   0  0
   28.6410   -4.3298    0.0000 C   0  0
   23.9597   -3.0022    0.0000 C   0  0
   23.9597   -7.4041    0.0000 C   0  0
   28.6410   -3.0022    0.0000 C   0  0
   29.7589   -5.0285    0.0000 O   0  0
   22.8418   -6.7752    0.0000 C   0  0
   23.9597   -8.7316    0.0000 C   0  0
   29.7589   -2.3035    0.0000 O   0  0
   21.6540   -7.4041    0.0000 C   0  0
   22.9116   -9.4303    0.0000 C   0  0
   30.8768   -3.0022    0.0000 C   0  0
   21.6540   -8.7316    0.0000 C   0  0
   20.4662   -9.4303    0.0000 O   0  0
   22.8418   -5.0285    0.0000 C   0  0
   27.4532   -6.3560    0.0000 O   0  0
   28.8506  -11.8758    0.0000 N   0  0
   27.6628  -11.1770    0.0000 C   0  0  2  0  0  0
   28.8506  -13.3430    0.0000 C   0  0
   26.4750  -11.8758    0.0000 C   0  0
   29.8288  -10.2687    0.0000 C   0  0
   27.6628  -13.9719    0.0000 C   0  0
   26.4750  -13.2732    0.0000 C   0  0
   25.2872  -11.2469    0.0000 C   0  0
   28.5711   -8.8015    0.0000 C   0  0
   25.2872  -13.9719    0.0000 C   0  0
   24.0994  -11.8758    0.0000 C   0  0
   29.8288   -9.5002    0.0000 C   0  0
   28.5711   -7.4041    0.0000 C   0  0
   24.0994  -13.2732    0.0000 C   0  0
   22.9116  -11.1770    0.0000 O   0  0
   31.0166   -8.8015    0.0000 C   0  0
   29.7589   -6.7053    0.0000 C   0  0
   22.9116  -13.9719    0.0000 O   0  0
   31.0166   -7.3342    0.0000 C   0  0
   21.6540  -13.3430    0.0000 C   0  0
   30.0384  -11.1770    0.0000 C   0  0
 20 21  1  0
  8 10  1  0
  9 12  1  0
 18 20  1  0
 22  5  1  0
  4 23  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 27 30  2  0
 27 31  1  0
 30 33  1  0
 31 34  2  0
 32 35  2  0
 32 36  1  0
 33 37  2  0
 34 38  1  0
 35 39  1  0
 36 40  2  0
 37 41  1  0
 39 42  2  0
 41 43  1  0
 29 30  1  0
 34 37  1  0
 40 42  1  0
 24 44  1  0
 23 40  1  0
 18 38  1  0
 35 28  1  0
M  END
> <Source_Id>
C09352

> <Synonyms>
(+)-Bebeerine
 Bebeerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Bebeerine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4

> <MMDid>
6353

> <Molecular_Formula>
C36H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.272988

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    2.4200  -10.9821    0.0000 C   0  0
    3.1387  -11.3987    0.0000 C   0  0
    3.1411  -12.0733    0.0000 C   0  0
    4.1961  -11.3151    0.0000 O   0  0
    4.8737  -10.8285    0.0000 C   0  0  1  0  0  0
    3.7794  -10.0319    0.0000 C   0  0
    3.5184  -10.8285    0.0000 C   0  0
    4.6136  -10.0335    0.0000 C   0  0
    5.1033   -9.3582    0.0000 O   0  0
    4.7350  -12.7206    0.0000 C   0  0  2  0  0  0
    5.3052  -12.1120    0.0000 C   0  0  1  0  0  0
    3.9032  -12.7420    0.0000 C   0  0  2  0  0  0
    5.0100  -13.5028    0.0000 C   0  0
    5.2905  -11.4837    0.0000 C   0  0
    6.2613  -12.4108    0.0000 O   0  0
    3.6661  -13.5373    0.0000 O   0  0
    4.3499  -14.0105    0.0000 C   0  0
    5.8100  -13.7410    0.0000 C   0  0
    7.0227  -11.9437    0.0000 C   0  0
    4.3731  -14.8453    0.0000 O   0  0
    5.5022  -10.4070    0.0000 C   0  0
    7.6936  -12.4086    0.0000 C   0  0
    7.0223  -11.1900    0.0000 O   0  0
    8.4516  -11.9450    0.0000 C   0  0
    7.6945  -13.1272    0.0000 C   0  0
  8  6  1  0
  7  4  1  0
  5  8  1  0
  6  7  2  0
  8  9  2  0
  1  2  1  0
  4  5  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  1
 11 14  1  0
 11 15  1  1
 12  3  1  6
 12 16  1  0
 13 17  1  0
 13 18  2  0
  5 14  1  1
 15 19  1  0
  3  2  2  0
 17 20  2  0
  5 21  1  6
 19 22  1  0
 19 23  2  0
  2  7  1  0
 22 24  2  0
 22 25  1  0
 16 17  1  0
M  END
> <Source_Id>
C09353

> <Synonyms>
Calaxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calaxin

> <Canonical_Smiles>
CC(=C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6354

> <Molecular_Formula>
C19H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.12599

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   15.6197  -13.3726    0.0000 C   0  0  1  0  0  0
   14.9082  -12.9496    0.0000 C   0  0  1  0  0  0
   15.4386  -14.1832    0.0000 C   0  0  2  0  0  0
   15.6321  -12.5838    0.0000 O   0  0
   16.3704  -13.0051    0.0000 C   0  0  2  0  0  0
   14.2903  -13.4855    0.0000 C   0  0  2  0  0  0
   14.6152  -14.2471    0.0000 C   0  0  1  0  0  0
   15.9657  -14.8379    0.0000 C   0  0  2  0  0  0
   17.1313  -13.3586    0.0000 C   0  0
   13.7938  -14.1561    0.0000 O   0  0
   14.1899  -14.9599    0.0000 C   0  0
   16.7990  -14.8320    0.0000 C   0  0  1  0  0  0
   15.7119  -15.6360    0.0000 O   0  0
   17.3110  -14.1731    0.0000 C   0  0
   17.0602  -15.6199    0.0000 C   0  0
   16.3918  -16.1122    0.0000 C   0  0
   17.8458  -15.8662    0.0000 C   0  0
   16.3966  -16.9408    0.0000 O   0  0
   16.7750  -12.2917    0.0000 C   0  0
   16.1542  -12.2083    0.0000 O   0  0
  3  1  1  1
  1  4  1  6
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  6 10  1  6
  7 11  1  1
  8 12  1  0
  8 13  1  6
  9 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  2  0
  2  4  1  6
  6  7  1  0
  7 10  1  0
 12 14  1  1
 15 16  1  0
  5 19  1  1
  1  2  1  0
  5 20  1  6
M  END
> <Source_Id>
C09354

> <Synonyms>
Canin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Canin

> <Canonical_Smiles>
C[C@@]1(O)CC[C@@H]2[C@H](OC(=O)C2=C)[C@H]3[C@]4(C)O[C@@H]4[C@@H]5O[C@]135

> <MMDid>
6355

> <Molecular_Formula>
C15H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.115425

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   16.8134  -14.7629    0.0000 C   0  0  1  0  0  0
   17.3179  -14.1021    0.0000 C   0  0  1  0  0  0
   17.2857  -15.4465    0.0000 C   0  0
   15.9739  -14.7809    0.0000 C   0  0  1  0  0  0
   18.1006  -14.3778    0.0000 O   0  0
   17.1191  -13.2921    0.0000 C   0  0
   18.0838  -15.2078    0.0000 C   0  0
   17.0118  -16.2264    0.0000 C   0  0
   15.4425  -14.1336    0.0000 C   0  0
   15.5328  -15.4770    0.0000 O   0  0
   16.3628  -12.9477    0.0000 C   0  0
   18.7388  -15.7087    0.0000 O   0  0
   14.6232  -14.2169    0.0000 C   0  0
   15.6169  -13.3243    0.0000 C   0  0
   16.3464  -12.1252    0.0000 C   0  0
   14.2856  -13.4668    0.0000 C   0  0  1  0  0  0
   14.2113  -14.9313    0.0000 C   0  0
   14.8995  -12.9107    0.0000 C   0  0
   13.4792  -13.2942    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  6
  6 11  1  0
  7 12  2  0
  9 13  2  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  6
  5  7  1  0
 16 18  1  0
M  END
> <Source_Id>
C09355

> <Synonyms>
Chamissonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chamissonin

> <Canonical_Smiles>
C\C\1=C/C[C@@H](O)\C(=C\[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C)\C

> <MMDid>
6356

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    6.4719  -12.5934    0.0000 C   0  0  2  0  0  0
    6.9691  -11.9242    0.0000 C   0  0  1  0  0  0
    5.6456  -12.6220    0.0000 C   0  0  1  0  0  0
    6.9551  -13.2703    0.0000 C   0  0
    7.7592  -12.1888    0.0000 O   0  0
    6.7571  -11.1203    0.0000 C   0  0
    5.1043  -11.9913    0.0000 C   0  0
    5.2310  -13.3343    0.0000 O   0  0
    7.7518  -13.0224    0.0000 C   0  0
    6.6941  -14.0544    0.0000 C   0  0
    5.9982  -10.7942    0.0000 C   0  0
    4.2805  -12.0849    0.0000 C   0  0
    5.2382  -14.1563    0.0000 C   0  0
    8.4137  -13.5113    0.0000 O   0  0
    5.2618  -11.1799    0.0000 C   0  0
    5.9666   -9.9662    0.0000 C   0  0
    3.9373  -11.3369    0.0000 C   0  0  1  0  0  0
    3.8763  -12.8069    0.0000 C   0  0
    4.5310  -14.5745    0.0000 C   0  0
    5.9539  -14.5649    0.0000 O   0  0
    4.5397  -10.7755    0.0000 C   0  0
    3.1276  -11.1764    0.0000 O   0  0
    2.7111  -10.4662    0.0000 C   0  0
    1.8878  -10.4686    0.0000 C   0  0
    3.1214   -9.7475    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
 17 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  2  0
  5  9  1  0
 17 21  1  0
M  END
> <Source_Id>
C09356

> <Synonyms>
Chamissonin diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chamissonin diacetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1C\C=C(/C)\C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C)\C=C\1/C

> <MMDid>
6357

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   16.6727  -13.0276    0.0000 C   0  0
   17.3651  -13.4303    0.0000 C   0  0
   16.6762  -12.2318    0.0000 C   0  0
   15.9762  -13.4268    0.0000 C   0  0  1  0  0  0
   18.0609  -13.0276    0.0000 C   0  0
   16.5589  -15.3737    0.0000 O   0  0
   17.3651  -11.8249    0.0000 C   0  0
   15.9831  -11.8214    0.0000 C   0  0
   15.9727  -14.2262    0.0000 C   0  0
   15.2837  -13.0207    0.0000 N   0  0
   18.0609  -12.2318    0.0000 C   0  0
   18.7533  -13.4303    0.0000 O   0  0
   17.2720  -15.7316    0.0000 C   0  0
   15.3010  -12.2318    0.0000 C   0  0
   15.2803  -14.6227    0.0000 C   0  0
   14.5914  -13.4096    0.0000 C   0  0
   18.7533  -11.8249    0.0000 O   0  0
   19.4353  -13.0276    0.0000 C   0  0
   17.3099  -16.5344    0.0000 C   0  0
   17.9436  -15.2978    0.0000 C   0  0
   15.2803  -15.4220    0.0000 C   0  0
   14.5914  -14.2158    0.0000 C   0  0
   19.4422  -12.2249    0.0000 C   0  0
   18.0264  -16.8999    0.0000 C   0  0
   18.6568  -15.6703    0.0000 C   0  0
   17.9023  -14.4951    0.0000 O   0  0
   14.5845  -15.8178    0.0000 C   0  0
   13.8956  -14.6158    0.0000 C   0  0
   18.6947  -16.4626    0.0000 C   0  0
   18.0678  -17.6957    0.0000 C   0  0  2  0  0  0
   18.5740  -14.0641    0.0000 C   0  0
   14.5810  -16.6206    0.0000 O   0  0
   13.8921  -15.4185    0.0000 C   0  0
   19.4078  -16.8171    0.0000 C   0  0
   17.3961  -18.1371    0.0000 C   0  0
   18.7844  -18.0578    0.0000 N   0  0
   15.2803  -17.0033    0.0000 C   0  0
   13.2031  -15.8074    0.0000 O   0  0
   19.4422  -17.6095    0.0000 C   0  0
   16.6865  -17.7716    0.0000 C   0  0
   18.7775  -18.8501    0.0000 C   0  0
   15.9658  -16.5861    0.0000 C   0  0
   15.2975  -17.8060    0.0000 C   0  0
   16.6727  -16.9689    0.0000 C   0  0
   16.0003  -18.1880    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 15 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 24 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  1  0
 29 34  1  0
 30 35  1  1
 30 36  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
 40 44  2  0
 40 45  1  0
  7 11  2  0
 10 14  1  0
 25 29  1  0
 28 33  2  0
 36 39  1  0
 42 44  1  0
 43 45  2  0
M  END
> <Source_Id>
C09357

> <Synonyms>
Berbamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Berbamine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4

> <MMDid>
6358

> <Molecular_Formula>
C37H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.288638

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   -0.4345    0.5759    0.0000 C   0  0  2  0  0  0
   -1.2241    0.8241    0.0000 C   0  0  2  0  0  0
   -0.4310   -0.2586    0.0000 C   0  0  1  0  0  0
   -0.6172    1.3862    0.0000 O   0  0
    0.2897    0.9828    0.0000 C   0  0  1  0  0  0
   -1.7069    0.1517    0.0000 C   0  0  2  0  0  0
    0.2897   -0.6759    0.0000 C   0  0  2  0  0  0
   -1.2207   -0.5207    0.0000 C   0  0  1  0  0  0
    1.0069    0.5724    0.0000 C   0  0
    0.2931    1.8138    0.0000 C   0  0  2  0  0  0
   -2.5345    0.1483    0.0000 Cl  0  0
    1.0069   -0.2586    0.0000 C   0  0  1  0  0  0
    0.4621   -1.4862    0.0000 O   0  0
   -1.0069   -1.3138    0.0000 C   0  0
   -1.8103   -1.1000    0.0000 O   0  0
    1.0138    2.2241    0.0000 C   0  0
   -0.4241    2.2310    0.0000 O   0  0
    1.6241   -0.8103    0.0000 C   0  0
    1.2862   -1.5690    0.0000 C   0  0
    2.4345   -0.6379    0.0000 C   0  0
    1.7069   -2.2862    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  1
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  6
  5 10  1  0
  6 11  1  6
  7 12  1  0
  7 13  1  6
  8 14  1  6
  8 15  1  1
 10 16  1  0
 10 17  1  1
 12 18  1  0
 13 19  1  0
 18 20  2  0
 19 21  2  0
  2  4  1  1
  6  8  1  0
 12  9  1  1
 18 19  1  0
M  END
> <Source_Id>
C09358

> <Synonyms>
Chlorochrymorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorochrymorin

> <Canonical_Smiles>
C[C@H](O)[C@@H]1C[C@@H]2[C@H](OC(=O)C2=C)[C@H]3[C@@](C)(O)[C@H](Cl)[C@H]4O[C@@]134

> <MMDid>
6359

> <Molecular_Formula>
C15H19ClO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.09210271

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   14.5527  -13.9425    0.0000 C   0  0  2  0  0  0
   14.0341  -13.2880    0.0000 C   0  0  2  0  0  0
   15.3848  -13.9371    0.0000 C   0  0  1  0  0  0
   14.2994  -14.7379    0.0000 O   0  0
   14.2170  -12.4829    0.0000 C   0  0  1  0  0  0
   13.2097  -13.3619    0.0000 C   0  0  2  0  0  0
   15.9017  -13.2852    0.0000 C   0  0  2  0  0  0
   15.6466  -14.7282    0.0000 C   0  0
   14.9782  -15.2227    0.0000 C   0  0
   13.5061  -12.0593    0.0000 C   0  0
   14.9690  -12.1180    0.0000 C   0  0
   12.8837  -12.6049    0.0000 C   0  0  1  0  0  0
   12.7877  -14.0699    0.0000 C   0  0
   12.3851  -13.3477    0.0000 O   0  0
   15.7155  -12.4746    0.0000 C   0  0
   16.6279  -13.6333    0.0000 O   0  0
   16.4361  -14.9780    0.0000 C   0  0
   14.9842  -16.0471    0.0000 O   0  0
   14.9631  -11.2936    0.0000 C   0  0
   12.0787  -12.4220    0.0000 O   0  0
   17.3370  -13.2198    0.0000 C   0  0
   18.0486  -13.6374    0.0000 C   0  0  2  0  0  0
   17.3414  -12.3956    0.0000 O   0  0
   18.7646  -13.2273    0.0000 C   0  0
   17.8271  -14.4327    0.0000 C   0  0
   18.4552  -14.3532    0.0000 O   0  0
   19.4727  -13.6449    0.0000 Cl  0  0
   13.1902  -14.7900    0.0000 Cl  0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  1
  5 11  1  0
  6 12  1  0
  6 13  1  1
  6 14  1  6
  7 15  1  0
  7 16  1  6
  8 17  2  0
  9 18  2  0
 11 19  2  0
 12 20  1  6
 16 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  6
 22 26  1  1
 24 27  1  0
  8  9  1  0
 10 12  1  0
 11 15  1  0
 13 28  1  0
M  END
> <Source_Id>
C09359

> <Synonyms>
Chlorohyssopifolin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorohyssopifolin A

> <Canonical_Smiles>
C[C@@](O)(CCl)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)[C@](O)(CCl)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13

> <MMDid>
6360

> <Molecular_Formula>
C19H24Cl2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.08991042

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
    9.5105  -17.9901    0.0000 C   0  0
   10.2277  -18.4039    0.0000 C   0  0
    9.5139  -17.1591    0.0000 C   0  0
    8.7967  -18.4004    0.0000 C   0  0
   10.9484  -17.9935    0.0000 N   0  3
   10.2277  -19.2349    0.0000 C   0  0
    8.7967  -16.7453    0.0000 C   0  0
   10.2346  -16.7453    0.0000 C   0  0  3  0  0  0
    8.0760  -17.9901    0.0000 C   0  0
   11.6656  -18.4039    0.0000 C   0  0
   10.9518  -17.1659    0.0000 C   0  0
   10.9484  -19.6453    0.0000 C   0  0
    8.0760  -17.1591    0.0000 C   0  0
   10.2277  -15.9142    0.0000 O   0  0
    7.2898  -18.2453    0.0000 O   0  0
   11.6656  -19.2349    0.0000 C   0  0
   10.9449  -20.4694    0.0000 C   0  0
    7.2863  -16.9073    0.0000 O   0  0
    6.8036  -17.5763    0.0000 C   0  0
   12.3760  -19.6487    0.0000 C   0  0
   11.6587  -20.8832    0.0000 C   0  0
   12.3725  -20.4728    0.0000 C   0  0
   13.0898  -19.2315    0.0000 O   0  0
   13.0898  -20.8866    0.0000 O   0  0
   13.8065  -19.6402    0.0000 C   0  0
   13.8042  -20.4739    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  4
  9 15  1  0
 10 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
  8 11  1  0
  9 13  2  0
 12 16  2  0
 18 19  1  0
 21 22  1  0
 23 25  1  0
  1  2  1  0
 24 26  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C09360

> <Synonyms>
Berberastine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Berberastine

> <Canonical_Smiles>
COc1ccc2cc3c4cc5OCOc5cc4C(O)C[n+]3cc2c1OC

> <MMDid>
6361

> <Molecular_Formula>
C20H18NO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
352.119048

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   13.6750   -8.4721    0.0000 C   0  0  2  0  0  0
   12.8742   -8.2686    0.0000 C   0  0
   14.4792   -8.2549    0.0000 C   0  0  1  0  0  0
   13.6336   -9.3115    0.0000 O   0  0
   12.2874   -7.6790    0.0000 C   0  0
   15.0799   -7.6721    0.0000 C   0  0  1  0  0  0
   14.9378   -8.9522    0.0000 C   0  0
   14.4137   -9.6046    0.0000 C   0  0
   12.2908   -6.8473    0.0000 C   0  0  2  0  0  0
   15.0833   -6.8404    0.0000 C   0  0
   15.7936   -8.0859    0.0000 O   0  0
   15.7695   -8.9970    0.0000 C   0  0
   14.6309  -10.4087    0.0000 O   0  0
   13.0156   -6.4328    0.0000 C   0  0
   14.4070   -6.4224    0.0000 C   0  0
   16.5151   -7.6721    0.0000 C   0  0
   13.6922   -6.8363    0.0000 C   0  0
   17.2365   -8.0859    0.0000 C   0  0
   16.5151   -6.8404    0.0000 O   0  0
   17.9544   -7.6721    0.0000 C   0  0
   18.6759   -8.0859    0.0000 C   0  0
   11.5194   -7.9909    0.0000 C   0  0
   11.5742   -6.4270    0.0000 O   0  0
   10.8535   -6.8400    0.0000 C   0  0
   10.1411   -6.4197    0.0000 C   0  0
   10.8493   -7.6692    0.0000 O   0  0
   17.2373   -8.9151    0.0000 C   0  0
   19.3944   -7.6732    0.0000 O   0  0
   14.4034   -5.5945    0.0000 C   0  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  2  0
  8 13  2  0
 14  9  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  2  0
 20 21  1  0
  7  8  1  0
 15 17  2  0
  5 22  1  0
  1  2  1  6
  9 23  1  1
  1  3  1  0
 23 24  1  0
  1  4  1  0
 24 25  1  0
  2  5  2  0
 24 26  2  0
  3  6  1  0
 18 27  1  0
  3  7  1  1
 21 28  1  0
  4  8  1  0
 15 29  1  0
M  END
> <Source_Id>
C09361

> <Synonyms>
Chromolaenide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chromolaenide

> <Canonical_Smiles>
CC(=O)O[C@H]1C\C=C(/C)\C[C@@H](OC(=O)\C(=C\CO)\C)[C@@H]2[C@H](OC(=O)C2=C)\C=C/1\C

> <MMDid>
6362

> <Molecular_Formula>
C22H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.183505

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   15.1590  -13.9350    0.0000 C   0  0  1  0  0  0
   14.3259  -13.9489    0.0000 C   0  0  1  0  0  0
   15.6654  -13.2748    0.0000 C   0  0  1  0  0  0
   15.4287  -14.7231    0.0000 C   0  0
   13.7969  -13.3028    0.0000 C   0  0
   14.0810  -14.7420    0.0000 O   0  0
   16.4725  -13.4473    0.0000 O   0  0
   15.4740  -12.4677    0.0000 C   0  0
   14.7641  -15.2219    0.0000 C   0  0
   16.2157  -14.9646    0.0000 C   0  0
   12.9800  -13.3857    0.0000 C   0  0
   17.1902  -13.0368    0.0000 C   0  0
   14.7189  -12.1214    0.0000 C   0  0
   14.7755  -16.0456    0.0000 O   0  0
   12.6468  -12.6327    0.0000 C   0  0
   12.5648  -14.1016    0.0000 C   0  0
   17.8966  -13.4540    0.0000 C   0  0
   17.1947  -12.2092    0.0000 O   0  0
   13.9745  -12.4955    0.0000 C   0  0
   14.7045  -11.2960    0.0000 C   0  0
   13.2586  -12.0802    0.0000 C   0  0
   18.6143  -13.0504    0.0000 C   0  0  2  0  0  0
   17.8887  -14.2814    0.0000 C   0  0
   19.3207  -13.4675    0.0000 C   0  0
   18.6187  -12.2228    0.0000 O   0  0
   20.0383  -13.0640    0.0000 O   0  0
   12.9759  -14.8169    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  2  0
 22 24  1  0
 22 25  1  1
 24 26  1  0
  6  9  1  0
 19 21  1  0
 16 27  1  0
M  END
> <Source_Id>
C09362

> <Synonyms>
Cnicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cnicin

> <Canonical_Smiles>
C\C\1=C/CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO)\CO

> <MMDid>
6363

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   12.6883   -7.9834    0.0000 C   0  0  1  0  0  0
   12.4981   -8.7791    0.0000 C   0  0  2  0  0  0
   11.9812   -7.5555    0.0000 C   0  0  1  0  0  0
   13.4345   -7.6266    0.0000 C   0  0  1  0  0  0
   12.5933   -7.3059    0.0000 O   0  0
   13.0082   -9.4272    0.0000 C   0  0  1  0  0  0
   11.6810   -8.8546    0.0000 C   0  0
   12.0839   -9.4837    0.0000 C   0  0
   11.3648   -8.0938    0.0000 C   0  0
   12.2434   -6.7590    0.0000 O   0  0
   13.1845   -6.7834    0.0000 C   0  0
   14.1753   -7.9902    0.0000 C   0  0
   13.8375   -9.4308    0.0000 C   0  0  1  0  0  0
   12.7434  -10.2178    0.0000 O   0  0
   11.2608   -9.5516    0.0000 O   0  0
   14.3511   -8.7884    0.0000 C   0  0
   14.0896  -10.2260    0.0000 C   0  0
   13.4151  -10.7128    0.0000 C   0  0
   14.8712  -10.4857    0.0000 C   0  0
   13.4090  -11.5326    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  1
  3 10  1  0
  4 11  1  1
  4 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 17 19  2  0
 18 20  2  0
  7  9  1  0
 10 11  1  0
 13 16  1  1
 17 18  1  0
M  END
> <Source_Id>
C09363

> <Synonyms>
Conchosin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Conchosin A

> <Canonical_Smiles>
C[C@@]12[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@H]4CO[C@H](CC1=O)[C@]24O

> <MMDid>
6364

> <Molecular_Formula>
C15H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.115425

$$$$

  SciTegic01210910582D

 27 32  0  0  0  0            999 V2000
    1.1241   -0.2931    0.0000 C   0  0  2  0  0  0
    0.3414   -0.5483    0.0000 C   0  0
    1.1276    0.5345    0.0000 C   0  0  2  0  0  0
    1.6069   -0.9621    0.0000 O   0  0
    0.3414   -1.3724    0.0000 C   0  0
   -0.3724   -0.1310    0.0000 C   0  0
    0.4069    0.9448    0.0000 C   0  0
    1.8414    0.9448    0.0000 N   0  0
    1.1241   -1.6276    0.0000 C   0  0
   -0.3793   -1.7862    0.0000 C   0  0
   -1.0931   -0.5414    0.0000 C   0  0
    0.4069    1.7759    0.0000 C   0  0
   -0.3103    0.5345    0.0000 C   0  0
    1.8414    1.7759    0.0000 C   0  0
    2.5586    0.5345    0.0000 C   0  0
    1.3379   -2.4241    0.0000 O   0  0
   -1.0897   -1.3724    0.0000 C   0  0
   -0.5517   -2.5897    0.0000 O   0  0
   -0.3103    2.1931    0.0000 C   0  0
    1.1276    2.1931    0.0000 C   0  0
   -1.0310    0.9448    0.0000 C   0  0
   -1.7035   -1.9241    0.0000 O   0  0
   -1.3690   -2.6759    0.0000 C   0  0
   -1.0276    1.7793    0.0000 C   0  0
   -1.8207    0.6931    0.0000 O   0  0
   -1.8172    2.0379    0.0000 O   0  0
   -2.3069    1.3655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  2  0
 10 17  2  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  2  0
 21 25  1  0
 24 26  1  0
 25 27  1  0
  5  9  1  0
 11 17  1  0
 14 20  1  0
 21 24  1  0
 22 23  1  0
 26 27  1  0
M  END
> <Source_Id>
C09364

> <Synonyms>
Bicuculline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bicuculline

> <Canonical_Smiles>
CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45

> <MMDid>
6365

> <Molecular_Formula>
C20H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.105589

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    0.5931    0.7517    0.0000 C   0  0
   -0.1172    0.3414    0.0000 C   0  0
    1.3069    0.3379    0.0000 C   0  0  2  0  0  0
    0.5966    1.5828    0.0000 C   0  0
   -0.1138   -0.4862    0.0000 C   0  0
   -0.8345    0.7517    0.0000 C   0  0
    1.3069   -0.4862    0.0000 C   0  0
    2.0310    0.7483    0.0000 N   0  0
   -0.1138    1.9931    0.0000 C   0  0
    1.3172    1.9931    0.0000 C   0  0
    0.5897   -0.8931    0.0000 C   0  0
   -0.8241   -0.8931    0.0000 C   0  0
   -0.8345    1.5828    0.0000 C   0  0
   -1.5517    0.3379    0.0000 O   0  0
    2.0345    1.5759    0.0000 C   0  0
    2.7448    0.3310    0.0000 C   0  0
    0.5897   -1.7138    0.0000 C   0  0
   -0.8276   -1.7103    0.0000 C   0  0
   -1.5552    1.9931    0.0000 O   0  0
   -2.2690    0.7517    0.0000 C   0  0
   -0.1172   -2.1241    0.0000 C   0  0
   -1.5517   -2.1172    0.0000 O   0  0
   -0.1241   -2.9517    0.0000 O   0  0
   -2.2655   -1.6965    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 17 21  2  0
 18 22  1  0
 21 23  1  0
 22 24  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 21  1  0
M  END
> <Source_Id>
C09365

> <Synonyms>
Boldine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Boldine

> <Canonical_Smiles>
COc1cc2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O

> <MMDid>
6366

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    0.5345    0.7862    0.0000 C   0  0
   -0.1759    0.3759    0.0000 C   0  0
    1.2483    0.3724    0.0000 C   0  0  2  0  0  0
    0.5379    1.6172    0.0000 C   0  0
   -0.1724   -0.4517    0.0000 C   0  0
   -0.8931    0.7862    0.0000 C   0  0
    1.2483   -0.4517    0.0000 C   0  0
    1.9724    0.7828    0.0000 N   0  0
   -0.1759    2.0310    0.0000 C   0  0
    1.2586    2.0276    0.0000 C   0  0
    0.5310   -0.8586    0.0000 C   0  0
   -0.8862   -0.8586    0.0000 C   0  0
   -0.8931    1.6172    0.0000 C   0  0
   -1.6103    0.3724    0.0000 O   0  0
    1.9759    1.6103    0.0000 C   0  0
    2.6862    0.3655    0.0000 C   0  0
    0.5310   -1.6793    0.0000 C   0  0
   -0.8862   -1.6759    0.0000 C   0  0
   -1.6138    2.0310    0.0000 O   0  0
   -0.1759   -2.0897    0.0000 C   0  0
   -1.6103   -2.0828    0.0000 O   0  0
   -2.3345    1.6207    0.0000 C   0  0
   -0.1828   -2.9172    0.0000 O   0  0
   -0.9034   -3.3241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 20  1  0
M  END
> <Source_Id>
C09366

> <Synonyms>
Bracteoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bracteoline

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(c34)c2cc1O

> <MMDid>
6367

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   15.9520  -14.1026    0.0000 C   0  0
   16.6658  -13.6888    0.0000 C   0  0
   15.9555  -14.9302    0.0000 C   0  0
   15.2314  -13.6888    0.0000 C   0  0
   17.3796  -14.1060    0.0000 C   0  0  2  0  0  0
   16.6693  -12.8612    0.0000 C   0  0
   16.6624  -15.3371    0.0000 C   0  0
   15.2417  -15.3371    0.0000 C   0  0
   15.2348  -12.8647    0.0000 C   0  0
   14.4451  -13.9440    0.0000 O   0  0
   17.3796  -14.9302    0.0000 C   0  0
   18.1038  -13.6957    0.0000 N   0  0
   15.9520  -12.4474    0.0000 C   0  0
   17.3900  -12.4509    0.0000 C   0  0
   16.6624  -16.1578    0.0000 C   0  0
   15.2417  -16.1543    0.0000 C   0  0
   14.5210  -14.9198    0.0000 O   0  0
   14.4520  -12.6060    0.0000 O   0  0
   13.9658  -13.2750    0.0000 C   0  0
   18.1072  -12.8681    0.0000 C   0  0
   18.8176  -14.1095    0.0000 C   0  0
   15.9520  -16.5681    0.0000 C   0  0
   14.5176  -16.5612    0.0000 O   0  0
   13.8079  -16.1404    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 12 21  1  0
 15 22  2  0
 16 23  1  0
  7 11  1  0
  9 13  1  0
 14 20  1  0
 16 22  1  0
 18 19  1  0
 23 24  1  0
M  END
> <Source_Id>
C09367

> <Synonyms>
Bulbocapnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bulbocapnine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)c2c1O

> <MMDid>
6368

> <Molecular_Formula>
C19H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.131409

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    5.1499  -11.7783    0.0000 C   0  0
    5.8637  -11.3645    0.0000 C   0  0
    5.1533  -12.6025    0.0000 C   0  0
    4.4326  -11.3645    0.0000 C   0  0
    6.5775  -11.7783    0.0000 C   0  0  1  0  0  0
    5.8671  -10.5370    0.0000 C   0  0
    5.8637  -13.0128    0.0000 C   0  0
    4.4430  -13.0094    0.0000 C   0  0
    4.4326  -10.5370    0.0000 C   0  0
    3.7154  -11.7818    0.0000 O   0  0
    6.5775  -12.6025    0.0000 C   0  0
    7.3016  -11.3714    0.0000 N   0  0
    5.1533  -10.1232    0.0000 C   0  0
    6.5878  -10.1266    0.0000 C   0  0
    5.8602  -13.8335    0.0000 C   0  0
    4.4395  -13.8301    0.0000 C   0  0
    3.7120  -10.1232    0.0000 O   0  0
    7.3051  -10.5404    0.0000 C   0  0
    5.1499  -14.2439    0.0000 C   0  0
    2.9913  -10.5301    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  6
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 12 18  1  0
 15 19  2  0
 17 20  1  0
  7 11  1  0
  9 13  1  0
 14 18  1  0
 16 19  1  0
M  END
> <Source_Id>
C09368

> <Synonyms>
(-)-Caaverine
 Noraporphin-1-ol, 2-methoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Caaverine

> <Canonical_Smiles>
COc1cc2CCN[C@@H]3Cc4ccccc4c(c1O)c23

> <MMDid>
6369

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910582D

 47 53  0  0  1  0            999 V2000
   16.6751  -12.1845    0.0000 C   0  0
   17.3717  -12.5914    0.0000 C   0  0
   15.9786  -12.5879    0.0000 C   0  0  1  0  0  0
   16.6786  -11.3845    0.0000 C   0  0
   18.0717  -12.1845    0.0000 C   0  0
   16.5613  -14.5431    0.0000 O   0  0
   15.9751  -13.3948    0.0000 C   0  0
   15.2820  -12.1776    0.0000 N   0  0
   17.3717  -10.9776    0.0000 C   0  0
   15.9855  -10.9741    0.0000 C   0  0
   18.0717  -11.3845    0.0000 C   0  0
   18.7682  -12.5914    0.0000 O   0  0
   17.2786  -14.9086    0.0000 C   0  0
   15.2786  -13.7914    0.0000 C   0  0
   15.2992  -11.3845    0.0000 C   0  0
   14.5855  -12.5741    0.0000 C   0  0
   18.7682  -10.9776    0.0000 O   0  0
   19.4579  -12.1845    0.0000 C   0  0
   17.3199  -15.7155    0.0000 C   0  0
   17.9544  -14.4707    0.0000 C   0  0
   15.2786  -14.5948    0.0000 C   0  0
   14.5855  -13.3845    0.0000 C   0  0
   19.4613  -11.3776    0.0000 C   0  0
   18.0372  -16.0741    0.0000 C   0  0
   18.6751  -14.8362    0.0000 C   0  0
   17.9130  -13.6638    0.0000 O   0  0
   14.5786  -14.9948    0.0000 C   0  0
   16.0510  -14.7983    0.0000 O   0  0
   13.8855  -13.7845    0.0000 C   0  0
   18.7096  -15.6362    0.0000 C   0  0
   18.0786  -16.8776    0.0000 C   0  0
   18.5889  -13.2328    0.0000 C   0  0
   13.8820  -14.5914    0.0000 C   0  0
   14.5751  -15.7983    0.0000 O   0  0
   16.2579  -15.5741    0.0000 C   0  0
   19.4268  -15.9983    0.0000 C   0  0
   17.4027  -17.3224    0.0000 C   0  0
   18.7992  -17.2431    0.0000 N   0  0
   13.1889  -14.9845    0.0000 O   0  0
   15.2786  -16.1810    0.0000 C   0  0
   19.4613  -16.7948    0.0000 C   0  0
   16.6889  -16.9569    0.0000 C   0  0
   13.1889  -15.7845    0.0000 C   0  0
   15.9682  -15.7638    0.0000 C   0  0
   15.2958  -16.9914    0.0000 C   0  0
   16.6751  -16.1535    0.0000 C   0  0
   16.0027  -17.3776    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  0
 24 30  2  0
 24 31  1  0
 26 32  1  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 30 36  1  0
 31 37  1  0
 31 38  2  0
 33 39  1  0
 34 40  1  0
 36 41  1  0
 37 42  1  0
 39 43  1  0
 40 44  2  0
 40 45  1  0
 42 46  2  0
 42 47  1  0
  9 11  2  0
 10 15  1  0
 25 30  1  0
 29 33  2  0
 38 41  1  0
 44 46  1  0
 45 47  2  0
M  END
> <Source_Id>
C09369

> <Synonyms>
Calafatimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calafatimine

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(=NCCc6cc5OC)Cc7ccc(Oc1c2OC)cc7)c34

> <MMDid>
6370

> <Molecular_Formula>
C38H40N2O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.283553

$$$$

  SciTegic01210910582D

 45 54  0  0  1  0            999 V2000
   16.9068  -12.0872    0.0000 C   0  0  2  0  0  0
   16.1612  -12.4596    0.0000 C   0  0  1  0  0  0
   17.6179  -12.4596    0.0000 C   0  0  2  0  0  0
   16.9137  -11.2761    0.0000 C   0  0
   17.6041  -11.6768    0.0000 C   0  0
   16.3647  -13.2362    0.0000 C   0  0  1  0  0  0
   15.5921  -11.6028    0.0000 O   0  0
   17.4033  -13.2362    0.0000 C   0  0
   18.3144  -12.0596    0.0000 C   0  0  2  0  0  0
   16.2233  -10.8485    0.0000 C   0  0
   17.6248  -10.8485    0.0000 C   0  0
   19.0082  -11.6596    0.0000 C   0  0
   16.6060  -14.0024    0.0000 N   0  0
   15.5606  -13.2328    0.0000 C   0  0
   18.3179  -11.2554    0.0000 C   0  0
   19.0151  -12.4665    0.0000 N   0  0
   16.2233  -10.0409    0.0000 C   0  0
   17.6248  -10.0409    0.0000 C   0  0
   15.9612  -14.4755    0.0000 C   0  0
   17.3378  -14.3376    0.0000 C   0  0
   15.2881  -14.0334    0.0000 C   0  0
   14.9805  -12.6603    0.0000 O   0  0
   19.7124  -12.8707    0.0000 C   0  0
   16.9240   -9.6367    0.0000 C   0  0
   15.5261   -9.6367    0.0000 O   0  0
   16.0371  -15.2625    0.0000 C   0  0
   17.4137  -15.1384    0.0000 C   0  0
   14.5219  -14.2893    0.0000 C   0  0
   14.8253  -10.0375    0.0000 C   0  0
   15.4571  -15.8252    0.0000 C   0  0
   16.8137  -15.4694    0.0000 C   0  0
   14.2487  -15.0418    0.0000 C   0  0
   14.0039  -13.6748    0.0000 C   0  0
   14.6632  -15.7246    0.0000 O   0  0
   15.6537  -16.6122    0.0000 C   0  0
   17.0137  -16.2632    0.0000 C   0  0
   13.4584  -15.1832    0.0000 C   0  0
   13.2170  -13.8162    0.0000 C   0  0
   16.4302  -16.8260    0.0000 C   0  0
   15.0805  -17.1708    0.0000 O   0  0
   12.9412  -14.5721    0.0000 C   0  0
   13.2446  -15.9666    0.0000 O   0  0
   15.2743  -17.9543    0.0000 C   0  0
   12.1439  -14.7066    0.0000 O   0  0
   11.6259  -14.0886    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  1
  6 14  1  6
  9 15  1  0
  9 16  1  6
 10 17  1  0
 11 18  2  0
 13 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 17 24  2  0
 17 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 25 29  1  0
 26 30  2  0
 26 31  1  0
 28 32  2  0
 28 33  1  0
 30 34  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  2  0
 35 39  2  0
 35 40  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 41 44  1  0
 44 45  1  0
  6  8  1  0
  7 10  1  0
 11 15  1  0
 12 16  1  0
 18 24  1  0
 19 21  2  0
 27 31  1  0
 32 34  1  0
 36 39  1  0
 38 41  1  0
M  END
> <Source_Id>
C09370

> <Synonyms>
Cancentrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cancentrine

> <Canonical_Smiles>
COc1ccc2C3=C4N(CCc5ccc(OC)c(Oc2c1O)c45)[C@@]6(C[C@@H]7[C@@H]8Cc9ccc(OC)c%10O[C@H]6[C@@]7(CCN8C)c9%10)C3=O

> <MMDid>
6371

> <Molecular_Formula>
C36H34N2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.236603

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    4.3560  -11.2747    0.0000 C   0  0
    5.0733  -11.6919    0.0000 C   0  0  1  0  0  0
    4.3595  -10.4471    0.0000 C   0  0
    3.6422  -11.6885    0.0000 C   0  0
    5.7905  -11.2781    0.0000 N   0  0
    5.0733  -12.5195    0.0000 C   0  0
    3.6422  -10.0298    0.0000 C   0  0
    5.0802  -10.0333    0.0000 C   0  0
    2.9216  -11.2747    0.0000 C   0  0
    3.6353  -12.5161    0.0000 O   0  0
    6.5078  -11.6919    0.0000 C   0  0
    5.7940  -10.4505    0.0000 C   0  0
    5.7940  -12.9299    0.0000 C   0  0
    2.9216  -10.4436    0.0000 C   0  0
    2.2078  -11.6885    0.0000 O   0  0
    6.5078  -12.5195    0.0000 C   0  0
    5.7905  -13.7540    0.0000 C   0  0
    2.2043  -10.0264    0.0000 O   0  0
    1.4940  -11.2747    0.0000 C   0  0
    7.2216  -12.9368    0.0000 C   0  0
    6.5043  -14.1678    0.0000 C   0  0
    1.4871  -10.4367    0.0000 C   0  0
    7.2181  -13.7609    0.0000 C   0  0
    7.9284  -12.5161    0.0000 O   0  0
    7.9284  -14.1712    0.0000 O   0  0
    8.6457  -12.9299    0.0000 C   0  0
    8.6457  -13.7574    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
  8 12  1  0
  9 14  2  0
 13 16  2  0
 21 23  1  0
M  END
> <Source_Id>
C09371

> <Synonyms>
Capaurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Capaurine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(CCc4cc(OC)c(OC)c(O)c34)Cc2c1OC

> <MMDid>
6372

> <Molecular_Formula>
C21H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.173274

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    6.0616  -12.1764    0.0000 C   0  0  2  0  0  0
    5.2789  -12.4316    0.0000 C   0  0
    6.0651  -11.3488    0.0000 C   0  0  1  0  0  0
    6.5444  -12.8454    0.0000 O   0  0
    5.2789  -13.2557    0.0000 C   0  0
    4.5651  -12.0143    0.0000 C   0  0
    5.3444  -10.9385    0.0000 C   0  0
    6.7789  -10.9385    0.0000 N   0  0
    6.0616  -13.5109    0.0000 C   0  0
    4.5582  -13.6695    0.0000 C   0  0
    3.8444  -12.4247    0.0000 C   0  0
    5.3444  -10.1074    0.0000 C   0  0
    4.6272  -11.3488    0.0000 C   0  0
    6.7789  -10.1074    0.0000 C   0  0
    7.4961  -11.3488    0.0000 C   0  0
    6.2754  -14.3074    0.0000 O   0  0
    3.8478  -13.2557    0.0000 C   0  0
    4.3858  -14.4730    0.0000 O   0  0
    4.6272   -9.6902    0.0000 C   0  0
    6.0651   -9.6902    0.0000 C   0  0
    3.9065  -10.9385    0.0000 C   0  0
    3.2340  -13.8074    0.0000 O   0  0
    3.5685  -14.5592    0.0000 C   0  0
    3.9099  -10.1040    0.0000 C   0  0
    3.1168  -11.1902    0.0000 O   0  0
    3.1203   -9.8454    0.0000 O   0  0
    2.6306  -10.5178    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  2  0
 10 17  2  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  2  0
 21 25  1  0
 24 26  1  0
 25 27  1  0
  5  9  1  0
 11 17  1  0
 14 20  1  0
 21 24  1  0
 22 23  1  0
 26 27  1  0
M  END
> <Source_Id>
C09372

> <Synonyms>
Capnoidine
 (-)-Adlumidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Capnoidine

> <Canonical_Smiles>
CN1CCc2cc3OCOc3cc2[C@@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45

> <MMDid>
6373

> <Molecular_Formula>
C20H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.105589

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    9.0918  -11.1468    0.0000 C   0  0  2  0  0  0
    9.2931  -10.3488    0.0000 C   0  0  2  0  0  0
    9.5927  -11.8109    0.0000 C   0  0  1  0  0  0
    8.2757  -11.2070    0.0000 C   0  0
    8.6711  -11.8488    0.0000 C   0  0
   10.0473  -10.0066    0.0000 C   0  0  2  0  0  0
    8.5935   -9.9174    0.0000 C   0  0
    9.3128   -9.4495    0.0000 O   0  0
   10.4255  -11.8245    0.0000 C   0  0  2  0  0  0
    9.3227  -12.5965    0.0000 O   0  0
    7.9657  -10.4475    0.0000 C   0  0
    7.8459  -11.9037    0.0000 O   0  0
   10.7825  -10.3760    0.0000 C   0  0
   10.0647   -9.1868    0.0000 C   0  0
   10.6641  -12.6165    0.0000 C   0  0
   10.9485  -11.1827    0.0000 C   0  0
    9.9839  -13.0932    0.0000 C   0  0
   10.7863   -8.7943    0.0000 O   0  0
   11.4389  -12.8800    0.0000 C   0  0
    9.9695  -13.9135    0.0000 O   0  0
   11.4802   -9.2220    0.0000 C   0  0
   12.2015   -8.8329    0.0000 C   0  0
   11.4591  -10.0452    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  2  0
  6 13  1  0
  6 14  1  1
  9 15  1  0
  9 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  2  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
  7 11  2  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C09373

> <Synonyms>
Conchosin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Conchosin B

> <Canonical_Smiles>
CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C=C[C@@]13O

> <MMDid>
6374

> <Molecular_Formula>
C17H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.12599

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    7.1179  -16.5275    0.0000 C   0  0  1  0  0  0
    6.6055  -15.8673    0.0000 C   0  0  1  0  0  0
    7.9571  -16.5279    0.0000 C   0  0  1  0  0  0
    6.8592  -17.3232    0.0000 O   0  0
    6.7955  -15.0593    0.0000 C   0  0  2  0  0  0
    5.7895  -15.9365    0.0000 C   0  0
    6.1827  -16.5747    0.0000 C   0  0
    8.4780  -15.8780    0.0000 C   0  0  2  0  0  0
    8.2146  -17.3225    0.0000 C   0  0
    7.5372  -17.8166    0.0000 C   0  0
    7.5492  -14.6997    0.0000 C   0  0  2  0  0  0
    6.0851  -14.6348    0.0000 C   0  0
    5.4660  -15.1793    0.0000 C   0  0
    5.3620  -16.6452    0.0000 O   0  0
    8.3006  -15.0625    0.0000 C   0  0
    9.1825  -16.1243    0.0000 O   0  0
    8.9997  -17.5789    0.0000 C   0  0
    7.5378  -18.6405    0.0000 O   0  0
    7.5229  -13.8725    0.0000 C   0  0
    9.9141  -15.7421    0.0000 C   0  0
   10.6066  -16.1818    0.0000 C   0  0
    9.9487  -14.9152    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  2  0
 10 18  2  0
 11 19  1  1
 16 20  1  0
 20 21  1  0
 20 22  2  0
  9 10  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C09374

> <Synonyms>
Confertiflorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Confertiflorin

> <Canonical_Smiles>
C[C@H]1C[C@H](OC(=O)C)[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1CCC3=O

> <MMDid>
6375

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
    5.4198  -12.0378    0.0000 C   0  0
    5.4233  -11.2102    0.0000 C   0  0
    4.7095  -12.4516    0.0000 C   0  0
    6.1371  -12.4551    0.0000 C   0  0  1  0  0  0
    4.7095  -10.7930    0.0000 C   0  0
    6.1440  -10.7964    0.0000 C   0  0
    3.9888  -12.0378    0.0000 C   0  0
    6.8578  -12.0447    0.0000 N   0  0
    6.1267  -13.2792    0.0000 C   0  0
    3.9888  -11.2102    0.0000 C   0  0
    6.8612  -11.2137    0.0000 C   0  0
    3.2750  -12.4516    0.0000 O   0  0
    7.5681  -12.4551    0.0000 C   0  0
    3.2750  -10.7930    0.0000 O   0  0
    2.5578  -12.0378    0.0000 C   0  0
    2.5578  -11.2033    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C09375

> <Synonyms>
(+-)-Carnegine
 Carnegine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+-)-Carnegine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H](C)c2cc1OC

> <MMDid>
6376

> <Molecular_Formula>
C13H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.141579

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    2.7400   -2.4656    0.0000 C   0  0  1  0  0  0
    2.7365   -3.2948    0.0000 C   0  0  1  0  0  0
    2.0253   -2.0600    0.0000 C   0  0
    2.7296   -1.6434    0.0000 C   0  0
    3.4477   -3.7115    0.0000 C   0  0
    2.0253   -3.7081    0.0000 C   0  0
    1.3107   -2.4656    0.0000 C   0  0
    4.1624   -3.3017    0.0000 C   0  0
    1.3107   -3.2948    0.0000 C   0  0
    1.6017   -4.4227    0.0000 C   0  0
    2.2336   -4.5096    0.0000 C   0  0
    3.4505   -2.0667    0.0000 C   0  0
    4.1693   -2.4760    0.0000 C   0  0
    4.7819   -1.9221    0.0000 C   0  0
    4.4412   -1.1642    0.0000 O   0  0
    3.6176   -1.2551    0.0000 C   0  0
    5.6188   -2.0944    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
 13  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  5  8  1  0
  7  9  1  0
  1 12  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2  5  1  1
 14 17  2  0
M  END
> <Source_Id>
C09376

> <Synonyms>
Confertifolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Confertifolin

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CCC3=C2COC3=O

> <MMDid>
6377

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.0667  -10.9908    0.0000 C   0  0  1  0  0  0
    4.3495  -10.5701    0.0000 C   0  0
    5.7874  -10.5736    0.0000 N   0  0
    5.0667  -11.8219    0.0000 C   0  0
    4.3529   -9.7426    0.0000 C   0  0
    3.6357  -10.9874    0.0000 C   0  0
    6.5012  -10.9908    0.0000 C   0  0
    5.7908   -9.7495    0.0000 C   0  0
    5.7874  -12.2288    0.0000 C   0  0
    5.0736   -9.3322    0.0000 C   0  0
    3.6357   -9.3288    0.0000 C   0  0
    2.9150  -10.5701    0.0000 C   0  0
    3.6288  -11.8184    0.0000 O   0  0
    6.5012  -11.8219    0.0000 C   0  0
    5.7839  -13.0529    0.0000 C   0  0
    2.9150   -9.7426    0.0000 C   0  0
    2.2046  -10.9874    0.0000 O   0  0
    7.2150  -12.2322    0.0000 C   0  0
    6.4977  -13.4667    0.0000 C   0  0
    1.4874  -10.5701    0.0000 C   0  0
    7.2115  -13.0564    0.0000 C   0  0
    6.4943  -14.2943    0.0000 O   0  0
    7.9253  -13.4702    0.0000 O   0  0
    7.2115  -14.7046    0.0000 C   0  0
    8.6391  -13.0564    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 10  1  0
  9 14  2  0
 12 16  2  0
 19 21  1  0
M  END
> <Source_Id>
C09377

> <Synonyms>
Caseadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caseadine

> <Canonical_Smiles>
COc1ccc2CCN3Cc4cc(OC)c(OC)cc4C[C@H]3c2c1O

> <MMDid>
6378

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   -1.0759    0.4759    0.0000 C   0  0  2  0  0  0
   -0.8207   -0.3103    0.0000 C   0  0  2  0  0  0
   -0.6207    1.1690    0.0000 C   0  0  2  0  0  0
   -1.9035    0.4724    0.0000 C   0  0
   -0.0448   -0.6000    0.0000 C   0  0
   -1.4862   -0.7966    0.0000 C   0  0
   -0.8276   -1.1345    0.0000 C   0  0
    0.2034    1.2483    0.0000 C   0  0
   -0.6276    1.9966    0.0000 C   0  0
   -2.1552   -0.3138    0.0000 C   0  0
    0.6655   -0.1759    0.0000 C   0  0  1  0  0  0
   -1.4828   -1.6207    0.0000 O   0  0
    0.7759    0.6483    0.0000 C   0  0  2  0  0  0
    1.4207   -0.5379    0.0000 C   0  0
    1.5966    0.8000    0.0000 O   0  0
    1.9931    0.0690    0.0000 C   0  0
    1.5690   -1.3483    0.0000 C   0  0
    2.8103   -0.0379    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
 11  5  1  1
  6 12  2  0
 13  8  1  1
 11 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
  6 10  1  0
 11 13  1  0
 15 16  1  0
M  END
> <Source_Id>
C09378

> <Synonyms>
Confertin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Confertin

> <Canonical_Smiles>
C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O

> <MMDid>
6379

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
    7.6969  -11.1941    0.0000 C   0  0  2  0  0  0
    7.5286  -11.9982    0.0000 C   0  0  1  0  0  0
    8.5147  -11.1113    0.0000 C   0  0  1  0  0  0
    6.9031  -10.9879    0.0000 C   0  0
    7.4803  -10.3970    0.0000 O   0  0
    8.2361  -12.4105    0.0000 C   0  0  1  0  0  0
    6.8135  -12.4105    0.0000 C   0  0
    6.8100  -11.5892    0.0000 C   0  0
    8.8443  -11.8574    0.0000 C   0  0  1  0  0  0
    9.3221  -11.1906    0.0000 O   0  0
    8.2361  -13.2318    0.0000 C   0  0  2  0  0  0
    8.9443  -12.8159    0.0000 O   0  0
    6.8135  -13.2318    0.0000 C   0  0  1  0  0  0
    7.5286  -13.6406    0.0000 C   0  0  1  0  0  0
    8.2237  -13.9283    0.0000 C   0  0
    6.8357  -13.9250    0.0000 O   0  0
    7.5286  -14.4620    0.0000 C   0  0
    8.7203  -14.2529    0.0000 O   0  0
    6.8445  -14.9191    0.0000 C   0  0
    8.2427  -15.0201    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  6
  6 11  1  0
  6 12  1  6
  7 13  1  0
 11 14  1  0
 11 15  1  1
 13 16  1  1
 14 17  1  6
 15 18  2  0
 17 19  1  0
 17 20  2  0
  4  5  1  0
  6  9  1  0
  9 10  1  6
 13 14  1  0
 15 16  1  0
M  END
> <Source_Id>
C09379

> <Synonyms>
Coriamyrtin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coriamyrtin

> <Canonical_Smiles>
CC(=C)[C@@H]1[C@@H]2C[C@]3(C)[C@@](O)([C@H]4O[C@H]4[C@]35CO5)[C@H]1C(=O)O2

> <MMDid>
6380

> <Molecular_Formula>
C15H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.115425

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   16.3081  -14.3052    0.0000 C   0  0
   17.0253  -13.8914    0.0000 C   0  0
   16.3115  -15.1328    0.0000 C   0  0
   15.5908  -13.8914    0.0000 C   0  0
   17.0288  -13.0638    0.0000 C   0  0
   17.7322  -14.3086    0.0000 C   0  0  2  0  0  0
   17.0219  -15.5397    0.0000 C   0  0
   15.6012  -15.5362    0.0000 C   0  0
   15.5943  -13.0672    0.0000 C   0  0
   14.8046  -14.1431    0.0000 O   0  0
   16.3115  -12.6500    0.0000 C   0  0
   17.7426  -12.6534    0.0000 C   0  0
   17.7322  -15.1328    0.0000 C   0  0
   18.4564  -13.8983    0.0000 N   0  0
   17.0219  -16.3603    0.0000 C   0  0
   15.5977  -16.3569    0.0000 C   0  0
   14.8115  -12.8086    0.0000 O   0  0
   14.3184  -13.4741    0.0000 C   0  0
   16.3081  -11.8259    0.0000 O   0  0
   18.4598  -13.0707    0.0000 C   0  0
   16.3081  -16.7707    0.0000 C   0  0
   14.8736  -16.7638    0.0000 O   0  0
   17.0253  -11.4086    0.0000 C   0  0
   16.3046  -17.5983    0.0000 O   0  0
   14.1639  -16.3430    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  1
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 15 21  2  0
 16 22  1  0
 19 23  1  0
 21 24  1  0
  7 13  1  0
  9 11  1  0
 14 20  1  0
 16 21  1  0
 17 18  1  0
 22 25  1  0
M  END
> <Source_Id>
C09380

> <Synonyms>
Cassyfiline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cassyfiline

> <Canonical_Smiles>
COc1cc2c(C[C@@H]3NCCc4c(OC)c5OCOc5c2c34)cc1O

> <MMDid>
6381

> <Molecular_Formula>
C19H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.126324

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    9.3015  -10.6137    0.0000 C   0  0  1  0  0  0
    9.8162  -11.2693    0.0000 C   0  0  1  0  0  0
    9.4987   -9.8110    0.0000 C   0  0  1  0  0  0
    8.4768  -10.6749    0.0000 C   0  0
    8.8634  -11.3078    0.0000 C   0  0
   10.6452  -11.2799    0.0000 C   0  0  2  0  0  0
    9.5495  -12.0533    0.0000 O   0  0
    8.7951   -9.3752    0.0000 C   0  0
   10.2503   -9.4544    0.0000 C   0  0  2  0  0  0
    9.5240   -8.9731    0.0000 O   0  0
    8.1641   -9.9092    0.0000 C   0  0
    8.0398  -11.3736    0.0000 O   0  0
   10.8918  -12.0735    0.0000 C   0  0
   11.1672  -10.6338    0.0000 C   0  0
   10.2149  -12.5507    0.0000 C   0  0
   10.9966   -9.8223    0.0000 C   0  0
   10.2228   -8.6272    0.0000 C   0  0
   11.6729  -12.3384    0.0000 C   0  0
   10.2032  -13.3750    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  2  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  9 16  1  0
  9 17  1  1
 13 18  2  0
 15 19  2  0
  8 11  1  0
 13 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C09381

> <Synonyms>
Coronopilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coronopilin

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)CC[C@@]13O

> <MMDid>
6382

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   10.6069  -11.9294    0.0000 C   0  0  2  0  0  0
   11.4336  -11.9504    0.0000 C   0  0  2  0  0  0
   10.3290  -12.7121    0.0000 O   0  0
   10.0993  -11.2687    0.0000 C   0  0
   11.6740  -12.7441    0.0000 C   0  0
   11.9645  -11.3088    0.0000 C   0  0
   10.9907  -13.2148    0.0000 C   0  0
    9.2716  -11.3188    0.0000 C   0  0
   12.4508  -13.0187    0.0000 C   0  0
   11.8024  -10.4962    0.0000 C   0  0
   10.9697  -14.0416    0.0000 O   0  0
    8.9696  -10.5492    0.0000 C   0  0
    8.8288  -12.0148    0.0000 C   0  0
   11.0621  -10.1235    0.0000 C   0  0
    9.6051  -10.0233    0.0000 C   0  0
   10.3041  -10.4679    0.0000 C   0  0
   11.0784   -9.2980    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
  5  7  1  0
 15 16  1  0
M  END
> <Source_Id>
C09382

> <Synonyms>
Costunolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Costunolide

> <Canonical_Smiles>
C\C\1=C/CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1)\C

> <MMDid>
6383

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    0.1276   -0.3931    0.0000 C   0  0  2  0  0  0
   -0.5655    0.0138    0.0000 C   0  0  2  0  0  0
    0.8207    0.0069    0.0000 C   0  0  1  0  0  0
    0.1276   -1.1931    0.0000 O   0  0
   -0.5621    0.8138    0.0000 C   0  0  1  0  0  0
   -1.2517   -0.3862    0.0000 C   0  0
    0.8241    0.8069    0.0000 C   0  0
    1.5138   -0.3931    0.0000 C   0  0
    1.5138   -1.1931    0.0000 C   0  0
    0.1345    1.2103    0.0000 C   0  0
   -1.2517    1.2138    0.0000 C   0  0
   -0.5690    1.6138    0.0000 C   0  0
   -1.9483    0.0138    0.0000 C   0  0
   -1.2517   -1.1862    0.0000 C   0  0
    2.2069    0.0069    0.0000 C   0  0
    2.0793   -1.7586    0.0000 O   0  0
   -1.9483    0.8138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  2  0
  6 14  1  0
  8 15  2  0
  9 16  2  0
 11 17  1  0
  7 10  1  0
  8  9  1  0
 13 17  1  0
M  END
> <Source_Id>
C09383

> <Synonyms>
alpha-Cyclocostunolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cyclocostunolide

> <Canonical_Smiles>
CC1=CCC[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12

> <MMDid>
6384

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    0.1241   -0.3931    0.0000 C   0  0  2  0  0  0
   -0.5621    0.0103    0.0000 C   0  0  2  0  0  0
    0.8207    0.0069    0.0000 C   0  0  1  0  0  0
    0.1241   -1.1931    0.0000 O   0  0
   -0.5586    0.8103    0.0000 C   0  0  1  0  0  0
   -1.2517   -0.3897    0.0000 C   0  0
    0.8276    0.8069    0.0000 C   0  0
    1.5103   -0.3931    0.0000 C   0  0
    1.5103   -1.1931    0.0000 C   0  0
    0.1345    1.2103    0.0000 C   0  0
   -1.2517    1.2103    0.0000 C   0  0
   -0.5655    1.6103    0.0000 C   0  0
   -1.9448    0.0103    0.0000 C   0  0
   -1.2483   -1.1897    0.0000 C   0  0
    2.2034    0.0069    0.0000 C   0  0
    2.0759   -1.7586    0.0000 O   0  0
   -1.9448    0.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  8 15  2  0
  9 16  2  0
 11 17  1  0
  7 10  1  0
  8  9  1  0
 13 17  1  0
M  END
> <Source_Id>
C09384

> <Synonyms>
beta-Cyclocostunolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Cyclocostunolide

> <Canonical_Smiles>
C[C@]12CCCC(=C)[C@@H]1[C@H]3OC(=O)C(=C)[C@@H]3CC2

> <MMDid>
6385

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    3.5189  -12.4022    0.0000 C   0  0  2  0  0  0
    2.9833  -11.7652    0.0000 C   0  0  2  0  0  0
    4.3501  -12.3775    0.0000 C   0  0  1  0  0  0
    3.2828  -13.2019    0.0000 O   0  0
    3.1471  -10.9595    0.0000 C   0  0  2  0  0  0
    2.1603  -11.8583    0.0000 C   0  0
    4.8467  -11.7128    0.0000 C   0  0  2  0  0  0
    4.6325  -13.1628    0.0000 C   0  0
    3.9708  -13.6722    0.0000 C   0  0
    3.8847  -10.5737    0.0000 C   0  0
    2.4275  -10.5506    0.0000 C   0  0
    1.8187  -11.1065    0.0000 C   0  0  2  0  0  0
    1.7502  -12.5731    0.0000 C   0  0
    4.6427  -10.9092    0.0000 C   0  0
    5.6526  -12.1548    0.0000 O   0  0
    5.4233  -13.3937    0.0000 C   0  0
    3.9959  -14.4957    0.0000 O   0  0
    3.8595   -9.7502    0.0000 C   0  0
    1.0099  -10.9410    0.0000 O   0  0
    6.2327  -11.7880    0.0000 C   0  0
    6.9464  -12.2018    0.0000 C   0  0
    6.2327  -10.9639    0.0000 O   0  0
    7.6616  -11.7906    0.0000 C   0  0
    6.9449  -13.0268    0.0000 C   0  0
    6.2296  -13.4380    0.0000 O   0  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  6
  8 16  2  0
  9 17  2  0
 10 18  2  0
 12 19  1  1
  8  9  1  0
 10 14  1  0
 11 12  1  0
  1  2  1  0
  1  3  1  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
  1  4  1  6
 21 23  2  0
  2  5  1  0
 21 24  1  0
  2  6  1  1
 24 25  1  0
M  END
> <Source_Id>
C09385

> <Synonyms>
Cynaropicrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cynaropicrin

> <Canonical_Smiles>
OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13

> <MMDid>
6386

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.3140  -11.8795    0.0000 C   0  0  1  0  0  0
    4.8501  -12.5220    0.0000 C   0  0  1  0  0  0
    4.4812  -11.0695    0.0000 C   0  0  2  0  0  0
    3.4954  -11.9697    0.0000 C   0  0
    3.9222  -12.6046    0.0000 C   0  0
    5.6808  -12.4970    0.0000 C   0  0  2  0  0  0
    4.6154  -13.3194    0.0000 O   0  0
    5.2228  -10.6919    0.0000 C   0  0  2  0  0  0
    3.7642  -10.6627    0.0000 C   0  0
    3.1534  -11.2198    0.0000 C   0  0
    3.0885  -12.6867    0.0000 O   0  0
    5.9617  -13.2808    0.0000 C   0  0
    6.1803  -11.8336    0.0000 C   0  0
    5.3029  -13.7888    0.0000 C   0  0
    5.9802  -11.0305    0.0000 C   0  0
    5.2278   -9.9297    0.0000 C   0  0
    6.7529  -13.5123    0.0000 C   0  0
    5.3281  -14.6117    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  1  1
 12 17  2  0
 14 18  2  0
  9 10  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C09386

> <Synonyms>
Damsin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Damsin

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1CCC3=O

> <MMDid>
6387

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    5.5572  -13.0020    0.0000 C   0  0  2  0  0  0
    6.0658  -13.6505    0.0000 C   0  0  2  0  0  0
    5.7498  -12.1997    0.0000 C   0  0  2  0  0  0
    4.7367  -13.0724    0.0000 C   0  0
    6.9007  -13.6596    0.0000 C   0  0  2  0  0  0
    5.8025  -14.4445    0.0000 O   0  0
    6.4987  -11.8430    0.0000 C   0  0
    5.0416  -11.7710    0.0000 C   0  0
    4.4176  -12.3133    0.0000 C   0  0
    4.3126  -13.7794    0.0000 C   0  0
    7.1516  -14.4554    0.0000 C   0  0
    7.4220  -13.0117    0.0000 C   0  0
    6.4734  -14.9392    0.0000 C   0  0
    7.2443  -12.2057    0.0000 C   0  0
    6.5026  -11.0170    0.0000 C   0  0
    7.9348  -14.7166    0.0000 C   0  0
    6.4647  -15.7665    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  2  0
 11 16  2  0
 13 17  2  0
  8  9  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C09387

> <Synonyms>
Dehydrocostus lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrocostus lactone

> <Canonical_Smiles>
C=C1CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CCC3=C

> <MMDid>
6388

> <Molecular_Formula>
C15H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.13068

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    5.2875  -12.4083    0.0000 O   0  0
    6.1062  -11.9250    0.0000 C   0  0
    6.8123  -12.3291    0.0000 C   0  0
    6.1062  -11.1125    0.0000 O   0  0
    3.8341  -12.6892    0.0000 C   0  0  2  0  0  0
    4.3530  -12.0674    0.0000 C   0  0  2  0  0  0
    3.0212  -12.6700    0.0000 C   0  0  2  0  0  0
    4.0650  -13.4657    0.0000 C   0  0
    4.1920  -11.2762    0.0000 C   0  0
    2.7527  -13.4329    0.0000 O   0  0
    2.5299  -12.0197    0.0000 C   0  0
    3.3986  -13.9305    0.0000 C   0  0
    4.8233  -13.7312    0.0000 C   0  0
    3.4746  -10.9062    0.0000 C   0  0
    1.7277  -12.0681    0.0000 C   0  0
    3.3772  -14.7339    0.0000 O   0  0
    2.7367  -11.2385    0.0000 C   0  0
    3.2930  -10.1158    0.0000 C   0  0
    1.4317  -11.3242    0.0000 C   0  0
    1.3005  -12.7512    0.0000 C   0  0
    2.1630  -10.7677    0.0000 C   0  0  1  0  0  0
    2.4088   -9.9478    0.0000 O   0  0
    3.8171   -9.5095    0.0000 O   0  0
    7.5252  -11.9139    0.0000 C   0  0
    6.8154  -13.1541    0.0000 C   0  0
  2  4  2  0
  1  2  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  1  0
  7 10  1  6
  7 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 11 15  2  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 10 12  1  0
 21 19  1  1
 21 22  1  0
  6  1  1  6
  3 24  2  0
  2  3  1  0
  3 25  1  0
M  END
> <Source_Id>
C09388
LMPR0103090003

> <Synonyms>
Deoxyelephantopin
LMPR0103090003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyelephantopin

> <Canonical_Smiles>
CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C\C(=C\[C@H]3OC(=O)C(=C)[C@H]13)\C)OC2=O

> <MMDid>
6389

> <Molecular_Formula>
C19H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.12599

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   11.0691  -14.1449    0.0000 C   0  0
   11.7863  -13.7346    0.0000 C   0  0
   11.0725  -14.9725    0.0000 C   0  0
   10.3518  -13.7346    0.0000 C   0  0
   12.5001  -14.1484    0.0000 C   0  0  2  0  0  0
   11.7898  -12.9036    0.0000 C   0  0
   11.7829  -15.3794    0.0000 C   0  0
   10.3622  -15.3794    0.0000 C   0  0
   10.3553  -12.9070    0.0000 C   0  0
    9.5656  -13.9863    0.0000 O   0  0
   12.4967  -14.9725    0.0000 C   0  0
   13.2208  -13.7380    0.0000 N   0  0
   11.0725  -12.4898    0.0000 C   0  0
   12.5105  -12.4932    0.0000 C   0  0
   11.7829  -16.2001    0.0000 C   0  0
   10.3587  -16.1967    0.0000 C   0  0
    9.5725  -12.6484    0.0000 O   0  0
    9.0863  -13.3174    0.0000 C   0  0
   13.2277  -12.9105    0.0000 C   0  0
   13.9346  -14.1553    0.0000 C   0  0
   11.0691  -16.6105    0.0000 C   0  0
    9.6346  -16.6036    0.0000 O   0  0
   11.0656  -17.4380    0.0000 O   0  0
    8.9250  -16.1828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 15 21  2  0
 16 22  1  0
 21 23  1  0
  7 11  1  0
  9 13  1  0
 14 19  1  0
 16 21  1  0
 17 18  1  0
 22 24  1  0
M  END
> <Source_Id>
C09389

> <Synonyms>
(+)-Cassythicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Cassythicine

> <Canonical_Smiles>
COc1cc2c(C[C@@H]3N(C)CCc4cc5OCOc5c2c34)cc1O

> <MMDid>
6390

> <Molecular_Formula>
C19H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.131409

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    5.4260   -9.9561    0.0000 C   0  0  1  0  0  0
    4.7122   -9.5458    0.0000 C   0  0
    6.1467   -9.5527    0.0000 N   0  0
    5.4191  -10.7837    0.0000 C   0  0
    4.7156   -8.7182    0.0000 C   0  0
    4.0018   -9.9596    0.0000 C   0  0
    6.8570   -9.9699    0.0000 C   0  0
    6.1501   -8.7251    0.0000 C   0  0
    6.1329  -11.2010    0.0000 C   0  0  1  0  0  0
    4.0018   -8.3010    0.0000 C   0  0
    5.4329   -8.3044    0.0000 C   0  0
    3.2811   -9.5458    0.0000 C   0  0
    6.8501  -10.7975    0.0000 C   0  0  1  0  0  0
    6.1260  -12.0286    0.0000 C   0  0
    3.2811   -8.7182    0.0000 C   0  0
    2.5639   -9.9596    0.0000 O   0  0
    7.5639  -11.2079    0.0000 C   0  0
    5.4053  -12.4389    0.0000 C   0  0  2  0  0  0
    2.5639   -8.3010    0.0000 O   0  0
    1.8432   -9.5458    0.0000 C   0  0
    8.2811  -10.7872    0.0000 C   0  0
    5.3915  -13.2665    0.0000 C   0  0
    4.6984  -12.0148    0.0000 N   0  0
    1.8467   -8.7148    0.0000 C   0  0
    4.6708  -13.6665    0.0000 C   0  0
    6.0984  -13.6975    0.0000 C   0  0
    3.9742  -12.4148    0.0000 C   0  0
    4.6501  -14.4906    0.0000 C   0  0
    3.9639  -13.2424    0.0000 C   0  0
    6.0811  -14.5251    0.0000 C   0  0
    5.3536  -14.9182    0.0000 C   0  0
    6.7915  -14.9458    0.0000 O   0  0
    5.3501  -15.7458    0.0000 O   0  0
    6.7743  -15.7734    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 10 15  2  0
 12 16  1  0
 13 17  1  6
 18 14  1  6
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  8 11  1  0
  9 13  1  0
 12 15  1  0
 27 29  1  0
 30 31  1  0
M  END
> <Source_Id>
C09390

> <Synonyms>
Cephaeline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephaeline

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45

> <MMDid>
6391

> <Molecular_Formula>
C28H38N2O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.283158

$$$$

  SciTegic01210910582D

 45 52  0  0  1  0            999 V2000
    9.1700  -22.5400    0.0000 C   0  0
    9.1700  -23.9400    0.0000 N   0  0
   10.3600  -24.6400    0.0000 C   0  0  2  0  0  0
   11.6200  -23.9400    0.0000 C   0  0
   11.6200  -22.5400    0.0000 C   0  0
   10.3600  -21.8400    0.0000 C   0  0
   12.8100  -24.6400    0.0000 C   0  0
   14.0000  -23.9400    0.0000 C   0  0
   14.0000  -22.5400    0.0000 C   0  0
   12.8100  -21.8400    0.0000 C   0  0
   15.3300  -24.3600    0.0000 O   0  0
   16.1700  -23.2400    0.0000 C   0  0
   15.3300  -22.1200    0.0000 O   0  0
   12.8100  -28.1400    0.0000 O   0  0
   14.0000  -28.8400    0.0000 C   0  0
   14.0000  -30.2400    0.0000 C   0  0
   15.2600  -30.9400    0.0000 C   0  0
   16.4500  -30.2400    0.0000 C   0  0
   16.4500  -28.8400    0.0000 C   0  0
   15.2600  -28.1400    0.0000 C   0  0
   10.3600  -26.0400    0.0000 C   0  0
    7.9800  -24.6400    0.0000 C   0  0
    9.1700  -26.7400    0.0000 C   0  0
    7.9800  -26.0400    0.0000 C   0  0
    6.7200  -26.7400    0.0000 C   0  0
    6.7200  -28.1400    0.0000 C   0  0
    7.9100  -28.8400    0.0000 C   0  0
    9.1700  -28.1400    0.0000 C   0  0
    5.5300  -28.8400    0.0000 O   0  0
    5.5300  -30.2400    0.0000 C   0  0
    4.3400  -30.9400    0.0000 C   0  0
    4.3400  -32.3400    0.0000 C   0  0
    5.5300  -33.0400    0.0000 C   0  0
    6.7200  -32.3400    0.0000 C   0  0
    6.7200  -30.9400    0.0000 C   0  0
    3.1500  -30.2400    0.0000 O   0  0
    1.9600  -30.9400    0.0000 C   0  0
   15.2600  -32.3400    0.0000 C   0  0  1  0  0  0
   11.1524  -33.4600    0.0000 C   0  0
   15.2772  -26.7401    0.0000 O   0  0
   16.4851  -26.0624    0.0000 C   0  0
   16.4724  -33.0400    0.0000 N   0  0
   17.6849  -32.3400    0.0000 C   0  0
   17.6849  -30.9400    0.0000 C   0  0
   16.4724  -34.4398    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  3 21  1  6
  2 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 34 39  1  0
 20 40  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 18  1  0
 42 45  1  0
 38 39  1  6
 38 17  1  0
M  END
> <Source_Id>
C09391

> <Synonyms>
Cepharanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cepharanthine

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34

> <MMDid>
6392

> <Molecular_Formula>
C37H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.272988

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    5.4655  -13.1042    0.0000 C   0  0  2  0  0  0
    5.9834  -13.7604    0.0000 C   0  0  2  0  0  0
    5.6485  -12.2959    0.0000 C   0  0
    4.6456  -13.1802    0.0000 C   0  0
    6.8178  -13.7536    0.0000 C   0  0  2  0  0  0
    5.7318  -14.5553    0.0000 O   0  0
    4.9382  -11.8780    0.0000 C   0  0
    6.3986  -11.9358    0.0000 C   0  0
    4.3186  -12.4219    0.0000 C   0  0
    4.2276  -13.8906    0.0000 C   0  0
    7.0820  -14.5424    0.0000 C   0  0
    7.3319  -13.0974    0.0000 C   0  0
    6.4106  -15.0388    0.0000 C   0  0
    4.8592  -11.0562    0.0000 O   0  0
    7.1483  -12.2889    0.0000 C   0  0
    6.3942  -11.1108    0.0000 C   0  0
    3.4020  -13.8826    0.0000 O   0  0
    7.8663  -14.7915    0.0000 C   0  0
    6.4179  -15.8655    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  2  0
 13 19  2  0
  7  9  1  0
 11 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C09392

> <Synonyms>
8-Deoxylactucin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Deoxylactucin

> <Canonical_Smiles>
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(=CC2=O)CO

> <MMDid>
6393

> <Molecular_Formula>
C15H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.10486

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    5.9883  -11.2607    0.0000 C   0  0  2  0  0  0
    5.2745  -10.8434    0.0000 C   0  0
    6.6641  -11.7538    0.0000 C   0  0  2  0  0  0
    5.3158  -11.7538    0.0000 C   0  0
    6.7124  -10.8503    0.0000 N   0  0
    5.2779  -10.0158    0.0000 C   0  0
    4.5676  -11.2607    0.0000 C   0  0
    6.4055  -12.5365    0.0000 C   0  0
    7.3745  -12.1641    0.0000 O   0  0
    5.5779  -12.5365    0.0000 C   0  0
    4.4848  -11.7434    0.0000 O   0  0
    6.7158  -10.0193    0.0000 C   0  0
    7.4262  -11.2641    0.0000 C   0  0
    4.5676   -9.6020    0.0000 C   0  0
    5.9986   -9.6055    0.0000 C   0  0
    3.8469  -10.8434    0.0000 C   0  0
    6.8158  -13.2538    0.0000 C   0  0
    5.1607  -13.2538    0.0000 C   0  0
    3.8469  -10.0158    0.0000 C   0  0
    3.1262  -11.2572    0.0000 O   0  0
    6.3986  -13.9745    0.0000 C   0  0
    7.6296  -13.4331    0.0000 O   0  0
    5.5779  -13.9710    0.0000 C   0  0
    3.1296   -9.6020    0.0000 O   0  0
    6.9538  -14.5986    0.0000 O   0  0
    7.7158  -14.2641    0.0000 C   0  0
    2.4124  -10.0089    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  2  0
  8 17  1  0
 10 18  1  0
 14 19  2  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 21 25  1  0
 22 26  1  0
 24 27  1  0
  8 10  2  0
 12 15  1  0
 16 19  1  0
 21 23  1  0
 25 26  1  0
M  END
> <Source_Id>
C09393

> <Synonyms>
Corpaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Corpaine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@]3([C@@H](O)c4c5OCOc5ccc4C3=O)c2cc1O

> <MMDid>
6394

> <Molecular_Formula>
C20H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.121239

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    5.4157  -13.1021    0.0000 C   0  0  2  0  0  0
    5.9243  -13.7541    0.0000 C   0  0  2  0  0  0
    5.6035  -12.3016    0.0000 C   0  0
    4.5913  -13.1753    0.0000 C   0  0
    6.7569  -13.7592    0.0000 C   0  0  2  0  0  0
    5.6615  -14.5447    0.0000 O   0  0
    4.8946  -11.8744    0.0000 C   0  0
    6.3515  -11.9458    0.0000 C   0  0
    4.2723  -12.4136    0.0000 C   0  0
    4.1659  -13.8812    0.0000 C   0  0
    7.0081  -14.5518    0.0000 C   0  0  1  0  0  0
    7.2733  -13.1095    0.0000 C   0  0
    6.3333  -15.0382    0.0000 C   0  0
    4.8244  -11.0518    0.0000 O   0  0
    7.0945  -12.3050    0.0000 C   0  0
    6.3559  -11.1208    0.0000 C   0  0
    7.7927  -14.8109    0.0000 C   0  0
    6.3289  -15.8632    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  0
 11 17  1  6
 13 18  2  0
  7  9  1  0
 11 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C09394

> <Synonyms>
Desacetoxymatricarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desacetoxymatricarin

> <Canonical_Smiles>
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C

> <MMDid>
6395

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    6.3290  -12.6423    0.0000 C   0  0  1  0  0  0
    5.4940  -12.6526    0.0000 C   0  0  2  0  0  0
    6.8377  -11.9846    0.0000 C   0  0  2  0  0  0
    6.5970  -13.4314    0.0000 C   0  0
    5.2487  -13.4471    0.0000 O   0  0
    4.9745  -12.0087    0.0000 C   0  0
    7.6753  -12.3214    0.0000 O   0  0
    6.6463  -11.1802    0.0000 C   0  0
    5.9297  -13.9294    0.0000 C   0  0
    7.3837  -13.6762    0.0000 C   0  0
    4.1536  -12.0908    0.0000 C   0  0
    8.3884  -11.9124    0.0000 C   0  0
    5.8935  -10.8355    0.0000 C   0  0
    5.9374  -14.7550    0.0000 O   0  0
    3.8216  -11.3364    0.0000 C   0  0  1  0  0  0
    3.7355  -12.8051    0.0000 C   0  0
    9.0994  -12.3309    0.0000 C   0  0
    8.3939  -11.0883    0.0000 O   0  0
    5.1509  -11.2022    0.0000 C   0  0
    5.8828  -10.0083    0.0000 C   0  0
    4.4349  -10.7872    0.0000 C   0  0
    3.0152  -11.1599    0.0000 O   0  0
    9.0904  -13.1550    0.0000 C   0  0
    9.8160  -11.9219    0.0000 C   0  0
    9.8004  -13.5752    0.0000 O   0  0
    9.8201  -11.0969    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 15 22  1  6
 17 23  1  0
 17 24  2  0
  5  9  1  0
 19 21  1  0
 23 25  1  0
  1  2  1  0
 24 26  1  0
M  END
> <Source_Id>
C09395

> <Synonyms>
Desacetyleupaserrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desacetyleupaserrin

> <Canonical_Smiles>
C\C=C(\CO)/C(=O)O[C@@H]1C\C(=C\C[C@@H](O)\C(=C\[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6396

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    4.7319  -11.3982    0.0000 C   0  0  1  0  0  0
    4.0868  -11.8944    0.0000 C   0  0
    5.5298  -11.5902    0.0000 C   0  0
    3.7461  -10.9211    0.0000 O   0  0
    4.7471  -10.5834    0.0000 C   0  0
    3.2929  -11.6999    0.0000 C   0  0
    4.0742  -12.7134    0.0000 C   0  0
    5.8766  -12.3275    0.0000 C   0  0  2  0  0  0
    3.3213  -10.2291    0.0000 C   0  0  2  0  0  0
    4.1154  -10.0623    0.0000 O   0  0
    2.9512  -10.9566    0.0000 C   0  0
    4.7125  -13.2361    0.0000 C   0  0
    5.5131  -13.0566    0.0000 C   0  0  2  0  0  0
    6.6795  -12.4533    0.0000 O   0  0
    2.8235   -9.5765    0.0000 C   0  0
    6.0902  -13.6286    0.0000 C   0  0
    6.8155  -13.2579    0.0000 C   0  0
    5.9670  -14.4357    0.0000 C   0  0
    7.5438  -13.6246    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  2  0
  8  3  1  1
  9  4  1  6
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  2  0
 17 19  2  0
  9 10  1  0
  9 11  1  0
 13 12  1  1
 16 17  1  0
M  END
> <Source_Id>
C09396

> <Synonyms>
Dihydrogriesenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrogriesenin

> <Canonical_Smiles>
C[C@]12CCC3=CC[C@H]4[C@@H](C[C@@]3(CO1)O2)OC(=O)C4=C

> <MMDid>
6397

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
    5.0965  -12.3892    0.0000 C   0  0  1  0  0  0
    4.3848  -12.7793    0.0000 C   0  0  1  0  0  0
    5.6873  -12.9432    0.0000 C   0  0  2  0  0  0
    4.9458  -11.5934    0.0000 C   0  0  1  0  0  0
    4.5397  -13.5751    0.0000 O   0  0
    3.7965  -12.2277    0.0000 C   0  0
    5.3435  -13.6785    0.0000 C   0  0
    4.1468  -11.4898    0.0000 C   0  0
    3.0021  -12.4174    0.0000 C   0  0  1  0  0  0
    5.7311  -14.3836    0.0000 O   0  0
    3.7786  -10.7596    0.0000 C   0  0
    2.3570  -11.9171    0.0000 C   0  0  2  0  0  0
    2.9799  -10.5894    0.0000 C   0  0  2  0  0  0
    2.3504  -11.1045    0.0000 C   0  0  1  0  0  0
    2.3053  -12.8669    0.0000 O   0  0
    2.1406  -10.2091    0.0000 O   0  0
    4.5549  -10.2951    0.0000 C   0  0
    5.1699  -10.8655    0.0000 O   0  0
    4.6757   -9.4714    0.0000 O   0  0
    2.9998  -13.2351    0.0000 C   0  0
    6.4810  -12.7928    0.0000 C   0  0
 11 13  1  0
 12 14  1  0
  5  7  1  0
 13 14  1  0
 12 15  1  1
 13 16  1  6
  1  2  1  6
 14 16  1  6
  4 18  1  1
  1  3  1  0
 11 17  1  0
  1  4  1  0
 17 18  1  0
  2  5  1  1
 17 19  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  9 12  1  0
  9 20  1  1
  9 15  1  0
  3 21  1  1
M  END
> <Source_Id>
C09397

> <Synonyms>
Dihydromikanolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydromikanolide

> <Canonical_Smiles>
C[C@@H]1[C@@H]2[C@H](C[C@]3(C)O[C@H]3[C@@H]4O[C@@H]4C5=C[C@H]2OC5=O)OC1=O

> <MMDid>
6398

> <Molecular_Formula>
C15H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.09469

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   16.3384  -13.3783    0.0000 C   0  0
   17.0512  -13.7335    0.0000 C   0  0  2  0  0  0
   15.6046  -13.7473    0.0000 C   0  0
   16.3518  -12.5167    0.0000 C   0  0
   17.2824  -14.5328    0.0000 C   0  0
   17.7576  -13.3915    0.0000 N   0  0
   15.4253  -14.5534    0.0000 O   0  0
   14.9191  -13.3337    0.0000 C   0  0
   17.0474  -12.1171    0.0000 C   0  0
   15.6664  -12.1039    0.0000 C   0  0
   16.7755  -15.1803    0.0000 C   0  0
   17.7711  -12.5298    0.0000 C   0  0
   15.9453  -15.1906    0.0000 C   0  0
   14.9292  -12.4686    0.0000 C   0  0
   14.1991  -13.6956    0.0000 O   0  0
   17.1997  -15.8969    0.0000 C   0  0
   15.5391  -15.9107    0.0000 C   0  0
   16.7893  -16.6203    0.0000 C   0  0
   15.9556  -16.6306    0.0000 C   0  0
   17.0549  -17.4092    0.0000 O   0  0
   15.7081  -17.4230    0.0000 O   0  0
   16.3866  -17.9085    0.0000 C   0  0
   18.4484  -13.8318    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 11 16  1  0
 13 17  1  0
 16 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  9 12  1  0
 10 14  2  0
 11 13  2  0
 18 19  1  0
 21 22  1  0
  6 23  1  0
M  END
> <Source_Id>
C09398

> <Synonyms>
Cularicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cularicine

> <Canonical_Smiles>
CN1CCc2ccc(O)c3Oc4cc5OCOc5cc4C[C@H]1c23

> <MMDid>
6399

> <Molecular_Formula>
C18H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.115759

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    4.6917  -12.0850    0.0000 C   0  0  1  0  0  0
    4.6883  -12.9100    0.0000 C   0  0  2  0  0  0
    3.9770  -11.6725    0.0000 C   0  0
    4.6848  -11.2566    0.0000 C   0  0
    6.1161  -12.9169    0.0000 C   0  0
    3.9770  -13.3225    0.0000 C   0  0
    5.4022  -13.3260    0.0000 C   0  0
    3.2596  -12.0850    0.0000 C   0  0
    3.2596  -12.9100    0.0000 C   0  0
    3.5542  -14.0365    0.0000 C   0  0
    4.1853  -14.1199    0.0000 C   0  0
    5.4103  -11.6754    0.0000 C   0  0  2  0  0  0
    6.1230  -12.0954    0.0000 C   0  0
    6.7453  -11.5466    0.0000 C   0  0
    6.4124  -10.7854    0.0000 O   0  0
    5.5882  -10.8665    0.0000 C   0  0
    5.0249  -10.2278    0.0000 O   0  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  5  7  1  0
  8  9  1  0
 12  1  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 13  5  2  0
 16 17  2  0
M  END
> <Source_Id>
C09399

> <Synonyms>
Drimenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Drimenin

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC=C3COC(=O)[C@H]23

> <MMDid>
6400

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   14.6717  -13.5533    0.0000 C   0  0
   15.3845  -13.9085    0.0000 C   0  0  2  0  0  0
   13.9379  -13.9223    0.0000 C   0  0
   14.6852  -12.6917    0.0000 C   0  0
   15.6158  -14.7078    0.0000 C   0  0
   16.0909  -13.5665    0.0000 N   0  0
   13.7586  -14.7284    0.0000 O   0  0
   13.2525  -13.5087    0.0000 C   0  0
   15.3807  -12.2921    0.0000 C   0  0
   13.9997  -12.2789    0.0000 C   0  0
   15.1089  -15.3553    0.0000 C   0  0
   16.1044  -12.7048    0.0000 C   0  0
   14.2786  -15.3656    0.0000 C   0  0
   13.2625  -12.6436    0.0000 C   0  0
   12.5283  -13.8706    0.0000 O   0  0
   15.5331  -16.0719    0.0000 C   0  0
   13.8724  -16.0857    0.0000 C   0  0
   15.1227  -16.7953    0.0000 C   0  0
   14.2889  -16.8056    0.0000 C   0  0
   16.7818  -14.0068    0.0000 C   0  0
   13.8860  -17.5190    0.0000 O   0  0
   15.5431  -17.5010    0.0000 O   0  0
   14.2997  -18.2262    0.0000 C   0  0
   15.1386  -18.2158    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 11 16  1  0
 13 17  1  0
 16 18  2  0
 17 19  2  0
  9 12  1  0
 10 14  2  0
 11 13  2  0
 18 19  1  0
  6 20  1  0
  1  2  1  0
 19 21  1  0
  1  3  1  0
 18 22  1  0
  1  4  2  0
 21 23  1  0
  2  5  1  1
 22 24  1  0
M  END
> <Source_Id>
C09400

> <Synonyms>
Cularidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cularidine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)CCc4ccc(O)c(Oc2cc1OC)c34

> <MMDid>
6401

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    9.6071   -9.5561    0.0000 C   0  0  2  0  0  0
    8.7760   -9.5517    0.0000 C   0  0  2  0  0  0
   10.3269   -9.9725    0.0000 C   0  0  2  0  0  0
   10.3219   -9.1388    0.0000 O   0  0
    8.0515   -9.9587    0.0000 C   0  0  1  0  0  0
    8.0605   -9.1290    0.0000 O   0  0
   10.5326  -10.7755    0.0000 C   0  0
   11.0450   -9.5611    0.0000 C   0  0
    7.8390  -10.7373    0.0000 C   0  0
   10.3132  -11.5699    0.0000 C   0  0  2  0  0  0
    8.0464  -11.5433    0.0000 C   0  0
    7.0140  -10.7295    0.0000 C   0  0
    9.5839  -11.9756    0.0000 C   0  0  2  0  0  0
   11.0300  -11.9871    0.0000 O   0  0
    8.7589  -11.9678    0.0000 C   0  0  2  0  0  0
    9.8260  -12.7659    0.0000 C   0  0
   11.7495  -11.5773    0.0000 C   0  0
    8.4925  -12.7492    0.0000 O   0  0
    9.1482  -13.2415    0.0000 C   0  0
   10.6121  -13.0336    0.0000 C   0  0
   12.4609  -11.9952    0.0000 C   0  0
   11.7542  -10.7463    0.0000 O   0  0
    9.1392  -14.0712    0.0000 O   0  0
   13.1803  -11.5810    0.0000 C   0  0
   12.4562  -12.8262    0.0000 C   0  0
   13.1600  -10.7532    0.0000 C   0  0
   13.8642  -10.3234    0.0000 O   0  0
   14.5885  -10.7183    0.0000 C   0  0
   15.2927  -10.2884    0.0000 C   0  0
   14.6087  -11.5430    0.0000 O   0  0
    6.5947  -11.4401    0.0000 O   0  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  1
 15 11  1  6
 13 16  1  1
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 19 23  2  0
 21 24  2  0
 21 25  1  0
 24 26  1  0
  3  4  1  0
  5  6  1  6
 13 15  1  0
 18 19  1  0
 26 27  1  0
  1  2  1  0
 27 28  1  0
  1  3  1  0
 28 29  1  0
  1  4  1  1
 28 30  2  0
  2  5  1  0
 12 31  1  0
M  END
> <Source_Id>
C09401

> <Synonyms>
Eleganin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eleganin

> <Canonical_Smiles>
CC(=O)OC\C=C(\C)/C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2[C@H]3O[C@H]3\C(=C/[C@H]4OC(=O)C(=C)[C@H]14)\CO

> <MMDid>
6402

> <Molecular_Formula>
C22H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.157685

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   -1.0000   -0.8138    0.0000 C   0  0  2  0  0  0
   -1.7966   -0.6103    0.0000 C   0  0  2  0  0  0
   -0.2000   -0.5966    0.0000 C   0  0  1  0  0  0
   -1.0414   -1.6448    0.0000 O   0  0
   -2.3793   -0.0207    0.0000 C   0  0  2  0  0  0
   -2.5931   -0.8276    0.0000 O   0  0
    0.3966   -0.0138    0.0000 C   0  0  2  0  0  0
    0.2586   -1.2897    0.0000 C   0  0
   -0.2655   -1.9379    0.0000 C   0  0
   -2.3759    0.8069    0.0000 C   0  0
   -3.2103   -0.0172    0.0000 C   0  0
    0.4000    0.8138    0.0000 C   0  0
    1.1103   -0.4276    0.0000 O   0  0
    1.0862   -1.3345    0.0000 C   0  0
   -0.0483   -2.7379    0.0000 O   0  0
   -1.6552    1.2172    0.0000 C   0  0  2  0  0  0
   -0.3138    1.2276    0.0000 C   0  0
    1.8276   -0.0138    0.0000 C   0  0
   -0.9828    0.7345    0.0000 C   0  0
   -1.4069    2.0103    0.0000 O   0  0
   -0.5759    2.0172    0.0000 C   0  0
    2.5448   -0.4276    0.0000 C   0  0
    1.8276    0.8138    0.0000 O   0  0
   -0.0966    2.6897    0.0000 O   0  0
    3.2586   -0.0138    0.0000 C   0  0
    3.9759   -0.4276    0.0000 C   0  0
    3.2586    0.8138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  0
  7 13  1  6
  8 14  2  0
  9 15  2  0
 16 10  1  1
 12 17  1  0
 13 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 21 24  2  0
 22 25  2  0
 25 26  1  0
 25 27  1  0
  5  6  1  0
  8  9  1  0
 17 19  2  0
 20 21  1  0
M  END
> <Source_Id>
C09402

> <Synonyms>
Elephantin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elephantin

> <Canonical_Smiles>
CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]4OC(=O)C(=C)[C@H]14)OC2=O)C

> <MMDid>
6403

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   -0.8138   -0.7448    0.0000 C   0  0  2  0  0  0
   -1.6069   -0.5414    0.0000 C   0  0  2  0  0  0
   -0.0172   -0.5310    0.0000 C   0  0  1  0  0  0
   -0.8552   -1.5724    0.0000 O   0  0
   -2.1897    0.0414    0.0000 C   0  0  2  0  0  0
   -2.4000   -0.7586    0.0000 O   0  0
    0.5724    0.0483    0.0000 C   0  0  2  0  0  0
    0.4345   -1.2207    0.0000 C   0  0
   -0.0828   -1.8655    0.0000 C   0  0
   -2.1862    0.8655    0.0000 C   0  0
   -3.0138    0.0448    0.0000 C   0  0
    0.5759    0.8759    0.0000 C   0  0
    1.2862   -0.3621    0.0000 O   0  0
    1.2586   -1.2621    0.0000 C   0  0
    0.1345   -2.6621    0.0000 O   0  0
   -1.4690    1.2724    0.0000 C   0  0  2  0  0  0
   -0.1310    1.2828    0.0000 C   0  0
    1.9966    0.0483    0.0000 C   0  0
   -0.7966    0.7931    0.0000 C   0  0
   -1.2241    2.0621    0.0000 O   0  0
   -0.3966    2.0690    0.0000 C   0  0
    2.7103   -0.3621    0.0000 C   0  0
    1.9966    0.8759    0.0000 O   0  0
    0.0828    2.7414    0.0000 O   0  0
    3.4241    0.0483    0.0000 C   0  0
    2.7103   -1.1862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  0
  7 13  1  6
  8 14  2  0
  9 15  2  0
 16 10  1  1
 12 17  1  0
 13 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 21 24  2  0
 22 25  1  0
 22 26  2  0
  5  6  1  0
  8  9  1  0
 17 19  2  0
 20 21  1  0
M  END
> <Source_Id>
C09403
LMPR0103090004

> <Synonyms>
Elephantopin
LMPR0103090004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Elephantopin

> <Canonical_Smiles>
CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]4OC(=O)C(=C)[C@H]14)OC2=O

> <MMDid>
6404

> <Molecular_Formula>
C19H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.120905

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.1725  -11.4155    0.0000 C   0  0  1  0  0  0
    4.1691  -12.2405    0.0000 C   0  0  1  0  0  0
    4.8900  -11.0065    0.0000 C   0  0
    3.4621  -11.0030    0.0000 C   0  0
    4.1656  -10.5905    0.0000 C   0  0
    4.8831  -12.6599    0.0000 C   0  0
    3.4621  -12.6565    0.0000 C   0  0
    2.7405  -11.4155    0.0000 C   0  0
    2.7405  -12.2405    0.0000 C   0  0
    3.4621  -13.4815    0.0000 C   0  0
    2.0266  -12.6565    0.0000 O   0  0
    5.6013  -11.4238    0.0000 C   0  0  2  0  0  0
    5.6004  -12.2474    0.0000 C   0  0  1  0  0  0
    6.3847  -12.5034    0.0000 C   0  0
    6.8714  -11.8370    0.0000 C   0  0
    6.3861  -11.1696    0.0000 O   0  0
    7.7214  -11.8379    0.0000 O   0  0
    6.6471  -13.3091    0.0000 C   0  0
 12  3  1  1
  4  8  2  0
 13  6  1  1
  7  9  1  0
  7 10  2  0
  9 11  2  0
  8  9  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2  6  1  1
 15 17  2  0
  2  7  1  0
 14 18  2  0
M  END
> <Source_Id>
C09404

> <Synonyms>
Encelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Encelin

> <Canonical_Smiles>
C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C(=O)C=C2

> <MMDid>
6405

> <Molecular_Formula>
C15H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.109945

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    3.2907  -12.1483    0.0000 C   0  0  2  0  0  0
    2.5729  -11.7479    0.0000 C   0  0  2  0  0  0
    4.1090  -12.1342    0.0000 C   0  0  1  0  0  0
    3.0478  -12.9332    0.0000 O   0  0
    2.3425  -10.9585    0.0000 C   0  0  2  0  0  0
    1.7699  -11.5591    0.0000 O   0  0
    4.8127  -11.7140    0.0000 C   0  0  1  0  0  0
    4.3688  -12.9099    0.0000 C   0  0
    3.7188  -13.3983    0.0000 C   0  0
    2.5302  -10.1805    0.0000 C   0  0
    1.5419  -10.7603    0.0000 C   0  0
    5.0098  -10.9139    0.0000 C   0  0  2  0  0  0
    5.5363  -12.1043    0.0000 O   0  0
    5.1531  -13.1543    0.0000 C   0  0
    3.7299  -14.2185    0.0000 O   0  0
    3.2369   -9.7608    0.0000 C   0  0
    4.7783  -10.1293    0.0000 C   0  0
    5.7316  -11.3078    0.0000 O   0  0
    6.2540  -12.4981    0.0000 C   0  0
    4.0546   -9.7390    0.0000 C   0  0
    5.3044   -9.5779    0.0000 C   0  0
    6.4288  -10.8834    0.0000 C   0  0
    6.2729  -13.3177    0.0000 C   0  0  1  0  0  0
    6.9571  -12.0725    0.0000 O   0  0
    6.2132   -9.6183    0.0000 O   0  0
    4.9349   -8.7480    0.0000 O   0  0
    7.1442  -11.2667    0.0000 C   0  0
    6.4082  -10.0610    0.0000 O   0  0
    6.6985  -14.0166    0.0000 C   0  0  2  0  0  0
    7.0888  -13.2930    0.0000 O   0  0
    5.8754  -14.0296    0.0000 C   0  0
    6.5883   -8.7046    0.0000 C   0  0
    7.4984  -14.2072    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  0
  7 13  1  1
  8 14  2  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 23 19  1  6
 19 24  2  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 23 31  1  1
 25 32  1  0
 29 33  1  6
  5  6  1  0
  8  9  1  0
 17 20  2  0
 29 30  1  0
M  END
> <Source_Id>
C09405

> <Synonyms>
Enhydrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enhydrin

> <Canonical_Smiles>
COC(=O)\C\1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]1OC(=O)C

> <MMDid>
6406

> <Molecular_Formula>
C23H28O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.16825

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    5.2960  -13.0337    0.0000 C   0  0  2  0  0  0
    5.8149  -13.6879    0.0000 C   0  0  2  0  0  0
    5.4861  -12.2291    0.0000 C   0  0  2  0  0  0
    4.4803  -13.0931    0.0000 C   0  0
    6.6499  -13.6839    0.0000 C   0  0  2  0  0  0
    5.5589  -14.4817    0.0000 O   0  0
    6.2363  -11.8668    0.0000 C   0  0
    4.7816  -11.8015    0.0000 C   0  0
    4.1599  -12.3397    0.0000 C   0  0
    4.0516  -13.7930    0.0000 C   0  0
    6.9102  -14.4780    0.0000 C   0  0
    7.1665  -13.0319    0.0000 C   0  0
    6.2332  -14.9675    0.0000 C   0  0
    6.9860  -12.2248    0.0000 C   0  0
    6.2360  -11.0460    0.0000 C   0  0
    7.6886  -14.7329    0.0000 C   0  0
    6.2347  -15.7930    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  7 15  1  0
 11 16  2  0
 13 17  2  0
  8  9  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C09406

> <Synonyms>
Eremanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eremanthin

> <Canonical_Smiles>
CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CCC3=C

> <MMDid>
6407

> <Molecular_Formula>
C15H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.13068

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    2.6627   -6.7371    0.0000 C   0  0  2  0  0  0
    2.9476   -7.5064    0.0000 C   0  0  1  0  0  0
    3.3071   -6.2296    0.0000 C   0  0  1  0  0  0
    1.8522   -6.7723    0.0000 C   0  0  2  0  0  0
    3.7704   -7.4722    0.0000 C   0  0  2  0  0  0
    2.3061   -8.0122    0.0000 C   0  0
    3.3471   -8.2193    0.0000 C   0  0
    3.9877   -6.6822    0.0000 O   0  0
    3.6239   -5.2853    0.0000 C   0  0
    1.6285   -7.5579    0.0000 O   0  0
    1.1470   -6.3533    0.0000 C   0  0
    4.5619   -7.6926    0.0000 C   0  0
    3.9729   -8.2638    0.0000 O   0  0
    2.3416   -8.8303    0.0000 O   0  0
    3.0513   -4.7009    0.0000 C   0  0  1  0  0  0
    1.1547   -5.5347    0.0000 C   0  0
    5.2745   -7.2853    0.0000 C   0  0
    4.9632   -8.4085    0.0000 C   0  0
    2.4948   -5.3092    0.0000 O   0  0
    2.6423   -3.9854    0.0000 C   0  0
    3.7668   -4.2920    0.0000 C   0  0
    1.7471   -4.9695    0.0000 C   0  0
    0.4028   -5.2090    0.0000 C   0  0
    1.8395   -4.1469    0.0000 C   0  0
    2.9821   -3.2376    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  6
  3  9  1  0
  4 10  1  6
  4 11  1  0
  5 12  1  6
  5 13  1  1
  6 14  2  0
 15  9  1  1
 11 16  2  0
 12 17  1  0
 12 18  1  0
 15 19  1  0
 15 20  1  0
 15 21  1  6
 16 22  1  0
 16 23  1  0
 20 24  1  0
 20 25  2  0
  5  8  1  0
  6 10  1  0
 19 22  1  0
 22 24  2  0
M  END
> <Source_Id>
C09407

> <Synonyms>
Eremantholide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eremantholide A

> <Canonical_Smiles>
CC(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)\C(=C/[C@H]4OC(=O)[C@@]1(C)[C@H]24)\C

> <MMDid>
6408

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    3.7980  -12.2482    0.0000 C   0  0  2  0  0  0
    3.8014  -11.4266    0.0000 C   0  0
    4.5120  -12.6641    0.0000 C   0  0
    3.0944  -12.6607    0.0000 C   0  0  2  0  0  0
    3.7911  -13.0697    0.0000 C   0  0
    4.5154  -11.0176    0.0000 C   0  0
    3.0944  -11.0141    0.0000 C   0  0
    2.3839  -12.2482    0.0000 C   0  0
    3.0875  -13.4822    0.0000 C   0  0
    2.3839  -11.4266    0.0000 C   0  0
    5.2224  -11.4301    0.0000 C   0  0  1  0  0  0
    5.2287  -12.2585    0.0000 C   0  0  2  0  0  0
    6.0199  -12.5092    0.0000 C   0  0
    6.5036  -11.8346    0.0000 C   0  0
    6.0096  -11.1674    0.0000 O   0  0
    7.3535  -11.8280    0.0000 O   0  0
    6.2894  -13.3167    0.0000 C   0  0
 12  3  1  6
  4  8  1  0
  4  9  1  1
 11  6  1  6
  7 10  1  0
  8 10  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  2  6  2  0
 14 16  2  0
  2  7  1  0
 13 17  2  0
M  END
> <Source_Id>
C09408

> <Synonyms>
Eremofrullanolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eremofrullanolide

> <Canonical_Smiles>
C[C@H]1CCCC2=C[C@@H]3OC(=O)C(=C)[C@@H]3C[C@]12C

> <MMDid>
6409

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    3.7980  -12.2482    0.0000 C   0  0  2  0  0  0
    3.8014  -11.4266    0.0000 C   0  0  1  0  0  0
    4.5120  -12.6641    0.0000 C   0  0
    3.0944  -12.6607    0.0000 C   0  0  2  0  0  0
    3.7911  -13.0697    0.0000 C   0  0
    4.5154  -11.0176    0.0000 C   0  0
    3.0944  -11.0141    0.0000 C   0  0
    2.3839  -12.2482    0.0000 C   0  0
    3.0875  -13.4822    0.0000 C   0  0
    2.3839  -11.4266    0.0000 C   0  0
    5.2224  -11.4301    0.0000 C   0  0  1  0  0  0
    5.2287  -12.2585    0.0000 C   0  0
    6.0199  -12.5092    0.0000 C   0  0
    6.5036  -11.8346    0.0000 C   0  0
    6.0096  -11.1674    0.0000 O   0  0
    7.3535  -11.8280    0.0000 O   0  0
    6.2894  -13.3167    0.0000 C   0  0
  3 12  1  0
  4  8  1  0
  4  9  1  1
 11  6  1  6
  7 10  1  0
  8 10  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  2  6  1  6
 14 16  2  0
  2  7  1  0
 13 17  1  0
M  END
> <Source_Id>
C09409

> <Synonyms>
Eremophilenolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eremophilenolide

> <Canonical_Smiles>
C[C@H]1CCC[C@@H]2C[C@@H]3OC(=O)C(=C3C[C@]12C)C

> <MMDid>
6410

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   16.0343  -13.6199    0.0000 C   0  0
   16.7470  -13.9751    0.0000 C   0  0  2  0  0  0
   15.2963  -13.9889    0.0000 C   0  0
   16.0477  -12.7583    0.0000 C   0  0
   16.9741  -14.7745    0.0000 C   0  0
   17.4534  -13.6332    0.0000 N   0  0
   15.1211  -14.7951    0.0000 O   0  0
   14.6108  -13.5754    0.0000 C   0  0
   16.7433  -12.3587    0.0000 C   0  0
   15.3581  -12.3456    0.0000 C   0  0
   16.4714  -15.4220    0.0000 C   0  0
   17.4670  -12.7715    0.0000 C   0  0
   15.6412  -15.4323    0.0000 C   0  0
   14.6209  -12.7103    0.0000 C   0  0
   16.8956  -16.1385    0.0000 C   0  0
   15.2349  -16.1523    0.0000 C   0  0
   16.4852  -16.8620    0.0000 C   0  0
   15.6515  -16.8723    0.0000 C   0  0
   15.2485  -17.5856    0.0000 O   0  0
   16.9056  -17.5676    0.0000 O   0  0
   15.6622  -18.2928    0.0000 C   0  0
   16.5012  -18.2825    0.0000 C   0  0
   13.8948  -13.9778    0.0000 O   0  0
   13.1904  -13.5553    0.0000 C   0  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  2  0
  9 12  1  0
 10 14  2  0
 11 13  2  0
 17 18  1  0
  1  2  1  0
 18 19  1  0
  1  3  1  0
 17 20  1  0
  1  4  2  0
 19 21  1  0
  2  5  1  1
 20 22  1  0
  2  6  1  0
  8 23  1  0
  3  7  1  0
 23 24  1  0
M  END
> <Source_Id>
C09410

> <Synonyms>
Cularimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cularimine

> <Canonical_Smiles>
COc1cc2C[C@@H]3NCCc4ccc(OC)c(Oc2cc1OC)c34

> <MMDid>
6411

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    9.9176  -13.4699    0.0000 C   0  0
   10.6303  -13.8251    0.0000 C   0  0  2  0  0  0
    9.1796  -13.8389    0.0000 C   0  0
    9.9310  -12.6083    0.0000 C   0  0
   10.8574  -14.6245    0.0000 C   0  0
   11.3367  -13.4832    0.0000 N   0  0
    9.0044  -14.6451    0.0000 O   0  0
    8.4941  -13.4254    0.0000 C   0  0
   10.6266  -12.2087    0.0000 C   0  0
    9.2414  -12.1956    0.0000 C   0  0
   10.3547  -15.2720    0.0000 C   0  0
   11.3503  -12.6215    0.0000 C   0  0
    9.5245  -15.2823    0.0000 C   0  0
    8.5042  -12.5603    0.0000 C   0  0
   10.7789  -15.9885    0.0000 C   0  0
    9.1182  -16.0023    0.0000 C   0  0
   10.3685  -16.7120    0.0000 C   0  0
    9.5348  -16.7223    0.0000 C   0  0
    9.1318  -17.4356    0.0000 O   0  0
   10.7889  -17.4176    0.0000 O   0  0
    9.5455  -18.1428    0.0000 C   0  0
   10.3845  -18.1325    0.0000 C   0  0
    7.7781  -13.8278    0.0000 O   0  0
    7.0737  -13.4053    0.0000 C   0  0
   12.0276  -13.9277    0.0000 C   0  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  2  0
  9 12  1  0
 10 14  2  0
 11 13  2  0
 17 18  1  0
 18 19  1  0
  1  2  1  0
 17 20  1  0
  1  3  1  0
 19 21  1  0
  1  4  2  0
 20 22  1  0
  2  5  1  1
  8 23  1  0
  2  6  1  0
 23 24  1  0
  3  7  1  0
  6 25  1  0
M  END
> <Source_Id>
C09411

> <Synonyms>
Cularine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cularine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)CCc4ccc(OC)c(Oc2cc1OC)c34

> <MMDid>
6412

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   16.7401  -15.0358    0.0000 O   0  0
   17.4796  -14.5525    0.0000 C   0  0
   18.1899  -14.9608    0.0000 C   0  0
   18.9002  -14.5525    0.0000 C   0  0
   17.4796  -13.7316    0.0000 O   0  0
   18.1899  -15.7816    0.0000 C   0  0
   16.0520  -12.9551    0.0000 C   0  0  2  0  0  0
   15.3356  -12.5504    0.0000 C   0  0  2  0  0  0
   16.0435  -12.1287    0.0000 O   0  0
   16.2627  -13.7527    0.0000 C   0  0
   16.7658  -12.5406    0.0000 C   0  0
   14.5087  -12.5511    0.0000 C   0  0
   16.0500  -14.5514    0.0000 C   0  0  2  0  0  0
   13.7907  -12.9584    0.0000 C   0  0  1  0  0  0
   15.3274  -14.9574    0.0000 C   0  0  2  0  0  0
   13.5861  -13.7366    0.0000 C   0  0
   13.0988  -12.3734    0.0000 O   0  0
   14.5094  -14.9531    0.0000 C   0  0  1  0  0  0
   15.5744  -15.7421    0.0000 C   0  0
   13.7955  -14.5389    0.0000 C   0  0
   12.7605  -13.7326    0.0000 C   0  0
   14.2473  -15.7307    0.0000 O   0  0
   14.9067  -16.2159    0.0000 C   0  0
   16.3580  -16.0049    0.0000 C   0  0
   14.8998  -17.0432    0.0000 O   0  0
   12.2944  -12.5545    0.0000 C   0  0
   11.7347  -11.9484    0.0000 C   0  0
   12.0947  -13.3047    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  1
  8 12  1  1
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13  1  1  1
 14 16  1  0
 14 17  1  1
 15 18  1  0
 15 19  1  1
 16 20  2  0
 16 21  1  0
 18 22  1  6
 19 23  1  0
 19 24  2  0
 23 25  2  0
  8  9  1  0
 18 20  1  0
 22 23  1  0
 17 26  1  0
  3  4  1  0
 26 27  1  0
  2  5  2  0
 26 28  2  0
M  END
> <Source_Id>
C09412

> <Synonyms>
Erioflorin acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erioflorin acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H](OC(=O)C(=C)C)[C@@H]3[C@H](OC(=O)C3=C)\C=C/1\C

> <MMDid>
6413

> <Molecular_Formula>
C21H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.167855

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   10.5651   -5.0691    0.0000 O   0  0
   11.3046   -4.5858    0.0000 C   0  0
   12.0149   -4.9941    0.0000 C   0  0
   12.7252   -4.5858    0.0000 C   0  0
   11.3046   -3.7649    0.0000 O   0  0
   12.0149   -5.8149    0.0000 C   0  0
    9.8770   -2.9884    0.0000 C   0  0  2  0  0  0
    9.1606   -2.5837    0.0000 C   0  0  2  0  0  0
    9.8685   -2.1620    0.0000 O   0  0
   10.0877   -3.7860    0.0000 C   0  0
   10.5908   -2.5739    0.0000 C   0  0
    8.3337   -2.5844    0.0000 C   0  0
    9.8750   -4.5847    0.0000 C   0  0  2  0  0  0
    7.6157   -2.9917    0.0000 C   0  0  1  0  0  0
    9.1524   -4.9907    0.0000 C   0  0  2  0  0  0
    7.4111   -3.7699    0.0000 C   0  0
    6.9238   -2.4067    0.0000 O   0  0
    8.3344   -4.9864    0.0000 C   0  0  1  0  0  0
    9.3994   -5.7754    0.0000 C   0  0
    7.6205   -4.5722    0.0000 C   0  0
    6.5855   -3.7659    0.0000 C   0  0
    8.0723   -5.7640    0.0000 O   0  0
    8.7317   -6.2492    0.0000 C   0  0
   10.1830   -6.0382    0.0000 C   0  0
    8.7248   -7.0765    0.0000 O   0  0
    6.1194   -2.5878    0.0000 C   0  0
    5.5597   -1.9817    0.0000 C   0  0
    5.9197   -3.3380    0.0000 O   0  0
    5.8048   -1.1940    0.0000 C   0  0
    4.7549   -2.1634    0.0000 C   0  0
  3  6  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  1
  8 12  1  1
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13  1  1  1
 14 16  1  0
 14 17  1  1
 15 18  1  0
 15 19  1  1
 16 20  2  0
 16 21  1  0
 18 22  1  6
 19 23  1  0
 19 24  2  0
 23 25  2  0
  8  9  1  0
 18 20  1  0
 22 23  1  0
 17 26  1  0
  3  4  1  0
 26 27  1  0
  2  5  2  0
 26 28  2  0
 27 29  2  0
  2  3  1  0
 27 30  1  0
M  END
> <Source_Id>
C09413

> <Synonyms>
Erioflorin methacrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erioflorin methacrylate

> <Canonical_Smiles>
CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C(=C)C)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6414

> <Molecular_Formula>
C23H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.183505

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   17.4143  -13.5992    0.0000 C   0  0  1  0  0  0
   16.6971  -14.0096    0.0000 C   0  0  1  0  0  0
   17.4212  -12.7751    0.0000 C   0  0  1  0  0  0
   18.1902  -13.8579    0.0000 C   0  0
   15.9799  -13.5958    0.0000 C   0  0
   16.7353  -14.8406    0.0000 O   0  0
   16.7040  -12.3510    0.0000 C   0  0
   18.2040  -12.5234    0.0000 O   0  0
   18.6833  -13.1958    0.0000 C   0  0
   18.4454  -14.6510    0.0000 C   0  0
   15.9833  -12.7648    0.0000 C   0  0
   15.2661  -14.0061    0.0000 C   0  0  2  0  0  0
   16.2799  -15.5544    0.0000 C   0  0
   19.5109  -13.2027    0.0000 O   0  0
   15.2661  -12.3475    0.0000 C   0  0
   14.5454  -13.5958    0.0000 C   0  0
   15.2695  -14.8372    0.0000 C   0  0
   16.6971  -16.2717    0.0000 C   0  0
   15.4523  -15.5544    0.0000 O   0  0
   15.2592  -11.5199    0.0000 O   0  0
   14.5454  -12.7648    0.0000 C   0  0
   16.2833  -16.9855    0.0000 C   0  0
   17.5247  -16.2682    0.0000 C   0  0
   13.8316  -12.3475    0.0000 C   0  0
   13.1143  -12.7648    0.0000 O   0  0
   15.4583  -16.9841    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 13 19  2  0
 15 20  1  0
 16 21  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
  7 11  1  0
  8  9  1  0
 22 26  1  0
M  END
> <Source_Id>
C09414

> <Synonyms>
Eriolangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eriolangin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)CO)OC(=O)C2=C

> <MMDid>
6415

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
    4.8128  -10.0129    0.0000 C   0  0
    5.4921  -10.4060    0.0000 C   0  0
    4.1266  -10.4060    0.0000 C   0  0  2  0  0  0
    4.8163   -9.2371    0.0000 C   0  0
    4.7059  -12.3026    0.0000 O   0  0
    6.1714  -10.0129    0.0000 C   0  0
    4.1232  -11.1853    0.0000 C   0  0
    3.4645  -10.0060    0.0000 N   0  0
    5.4921   -8.8405    0.0000 C   0  0
    4.1439   -8.8371    0.0000 C   0  0
    5.4025  -12.6578    0.0000 C   0  0
    6.1714   -9.2371    0.0000 C   0  0
    6.8473  -10.4060    0.0000 O   0  0
    2.7887  -11.1750    0.0000 C   0  0
    3.4818   -9.2371    0.0000 C   0  0
    2.7887  -10.3888    0.0000 C   0  0
    6.0576  -12.2336    0.0000 C   0  0
    5.4370  -13.4405    0.0000 C   0  0
    6.8473   -8.8405    0.0000 O   0  0
    3.4611  -11.5750    0.0000 C   0  0
    2.1094  -11.5681    0.0000 C   0  0
    6.7577  -12.5922    0.0000 C   0  0
    6.0197  -11.4474    0.0000 O   0  0
    6.1370  -13.7922    0.0000 C   0  0
    7.5197   -9.2302    0.0000 C   0  0
    3.4611  -12.3509    0.0000 C   0  0
    2.1059  -12.3474    0.0000 C   0  0
    6.7956  -13.3647    0.0000 C   0  0
    6.6749  -11.0267    0.0000 C   0  0
    6.1783  -14.5750    0.0000 C   0  0  1  0  0  0
    2.7818  -12.7405    0.0000 C   0  0
    7.4887  -13.7129    0.0000 C   0  0
    5.5197  -15.0026    0.0000 C   0  0
    6.8749  -14.9233    0.0000 N   0  0
    2.7818  -13.5060    0.0000 O   0  0
    7.5197  -14.4922    0.0000 C   0  0
    4.8266  -14.6474    0.0000 C   0  0
    4.1266  -13.4922    0.0000 C   0  0
    4.8128  -13.8647    0.0000 C   0  0
    4.1611  -15.0543    0.0000 C   0  0
    3.4611  -13.8991    0.0000 C   0  0
    3.4783  -14.6784    0.0000 C   0  0
    2.6783  -13.8922    0.0000 O   0  0
    2.6783  -14.6681    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  2  0
 14 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 26 31  2  0
 28 32  1  0
 30 33  1  6
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 35 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 40 42  2  0
 41 43  1  0
 43 44  1  0
  9 12  2  0
 10 15  1  0
 24 28  2  0
 27 31  1  0
 34 36  1  0
 38 39  1  0
 41 42  1  0
M  END
> <Source_Id>
C09415

> <Synonyms>
Daphnandrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daphnandrine

> <Canonical_Smiles>
COc1ccc2C[C@H]3NCCc4cc(OC)c(Oc5c(O)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34

> <MMDid>
6416

> <Molecular_Formula>
C36H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.272988

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    2.3358  -11.7653    0.0000 C   0  0  2  0  0  0
    2.8413  -12.4249    0.0000 C   0  0  2  0  0  0
    2.5352  -10.9619    0.0000 C   0  0  2  0  0  0
    1.5153  -11.8281    0.0000 C   0  0
    1.8763  -12.4495    0.0000 O   0  0
    3.6791  -12.4358    0.0000 C   0  0  1  0  0  0
    2.5750  -13.2169    0.0000 O   0  0
    3.2905  -10.6113    0.0000 C   0  0  1  0  0  0
    1.8292  -10.5291    0.0000 C   0  0  1  0  0  0
    1.2002  -11.0632    0.0000 C   0  0
    1.0816  -12.5294    0.0000 C   0  0
    4.2037  -11.7909    0.0000 C   0  0  1  0  0  0
    3.9283  -13.2314    0.0000 C   0  0
    3.2476  -13.7186    0.0000 C   0  0
    4.0329  -10.9771    0.0000 C   0  0
    3.1265   -9.7937    0.0000 O   0  0
    1.7683   -9.7057    0.0000 O   0  0
    4.9019  -12.1586    0.0000 O   0  0
    4.7098  -13.4948    0.0000 C   0  0
    3.2386  -14.5411    0.0000 O   0  0
    5.6116  -11.7378    0.0000 C   0  0
    6.3260  -12.1377    0.0000 C   0  0
    5.6002  -10.9138    0.0000 O   0  0
    3.6959   -9.8917    0.0000 C   0  0
    4.5209   -9.8830    0.0000 Cl  0  0
    7.0349  -11.7157    0.0000 C   0  0
    6.3369  -12.9626    0.0000 C   0  0
    5.6280  -13.3846    0.0000 C   0  0
  4 10  2  0
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  1  6
  9 17  1  1
 12 18  1  1
 13 19  2  0
 14 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
  9 10  1  0
 12 15  1  0
 13 14  1  0
  1  2  1  0
  8 24  1  1
  3  1  1  1
 24 25  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
 22 26  1  0
  3  8  1  0
 22 27  2  0
  3  9  1  0
 27 28  1  0
M  END
> <Source_Id>
C09416

> <Synonyms>
Eupachlorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupachlorin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]3OC(=O)C(=C)[C@H]13

> <MMDid>
6417

> <Molecular_Formula>
C20H25ClO7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.12888271

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    2.5213  -12.1339    0.0000 C   0  0  2  0  0  0
    3.0431  -12.7694    0.0000 C   0  0  2  0  0  0
    2.6980  -11.3358    0.0000 C   0  0  2  0  0  0
    1.7028  -12.2125    0.0000 C   0  0
    2.1062  -12.8350    0.0000 O   0  0
    3.8633  -12.7636    0.0000 C   0  0  1  0  0  0
    2.7989  -13.5538    0.0000 O   0  0
    3.4310  -10.9687    0.0000 C   0  0  2  0  0  0
    1.9879  -10.9218    0.0000 C   0  0  1  0  0  0
    1.3799  -11.4652    0.0000 C   0  0
    1.2906  -12.9154    0.0000 C   0  0
    4.3680  -12.1101    0.0000 C   0  0  1  0  0  0
    4.1241  -13.5426    0.0000 C   0  0
    3.4667  -14.0292    0.0000 C   0  0
    4.1737  -11.3123    0.0000 C   0  0
    3.9768  -10.1863    0.0000 C   0  0
    3.2150  -10.1741    0.0000 O   0  0
    1.9099  -10.1093    0.0000 O   0  0
    5.2148  -12.3736    0.0000 O   0  0
    4.9024  -13.7833    0.0000 C   0  0
    3.4744  -14.8464    0.0000 O   0  0
    4.7590  -10.1857    0.0000 Cl  0  0
    1.0967  -10.1033    0.0000 C   0  0
    0.6892   -9.3986    0.0000 C   0  0
    0.6828  -10.8092    0.0000 O   0  0
    6.0062  -11.9209    0.0000 C   0  0
    6.7123  -12.3292    0.0000 C   0  0
    6.0062  -11.1042    0.0000 O   0  0
    7.4270  -11.9171    0.0000 C   0  0
    6.7117  -13.1542    0.0000 C   0  0
    5.9970  -13.5662    0.0000 C   0  0
  3  9  1  1
  4 10  2  0
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  8 16  1  1
  8 17  1  6
  9 18  1  1
 12 19  1  1
 13 20  2  0
 14 21  2  0
 16 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
  9 10  1  0
 12 15  1  0
 13 14  1  0
 19 26  1  0
  1  2  1  0
 26 27  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
 26 28  2  0
 27 29  1  0
  2  7  1  6
 27 30  2  0
  3  8  1  0
 30 31  1  0
M  END
> <Source_Id>
C09417

> <Synonyms>
Eupachlorin acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupachlorin acetate

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(=O)C)C=C(C)[C@]2(O)[C@H]3OC(=O)C(=C)[C@H]13

> <MMDid>
6418

> <Molecular_Formula>
C22H27ClO8

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.13944771

$$$$

  SciTegic01210910582D

 43 49  0  0  1  0            999 V2000
    4.8145  -10.0167    0.0000 C   0  0
    5.4939  -10.4098    0.0000 C   0  0
    4.1283  -10.4064    0.0000 C   0  0  2  0  0  0
    4.8180   -9.2374    0.0000 C   0  0
    4.7042  -12.3064    0.0000 O   0  0
    6.1732  -10.0167    0.0000 C   0  0
    4.1214  -11.1857    0.0000 C   0  0
    3.4628  -10.0098    0.0000 N   0  0
    5.4939   -8.8408    0.0000 C   0  0
    4.1456   -8.8374    0.0000 C   0  0
    5.4008  -12.6615    0.0000 C   0  0
    6.1732   -9.2374    0.0000 C   0  0
    6.8490  -10.4098    0.0000 O   0  0
    2.7870  -11.1753    0.0000 C   0  0
    3.4801   -9.2374    0.0000 C   0  0
    2.7870  -10.3926    0.0000 C   0  0
    6.0559  -12.2339    0.0000 C   0  0
    5.4387  -13.4408    0.0000 C   0  0
    6.8490   -8.8408    0.0000 O   0  0
    3.4594  -11.5753    0.0000 C   0  0
    2.1076  -11.5684    0.0000 C   0  0
    6.7559  -12.5926    0.0000 C   0  0
    6.0180  -11.4477    0.0000 O   0  0
    6.1387  -13.7926    0.0000 C   0  0
    7.5214   -9.2305    0.0000 C   0  0
    3.4594  -12.3546    0.0000 C   0  0
    2.1042  -12.3512    0.0000 C   0  0
    6.7939  -13.3684    0.0000 C   0  0
    6.6732  -11.0305    0.0000 C   0  0
    6.1801  -14.5753    0.0000 C   0  0  1  0  0  0
    2.7801  -12.7408    0.0000 C   0  0
    7.4904  -13.7167    0.0000 C   0  0
    5.5214  -15.0064    0.0000 C   0  0
    6.8732  -14.9270    0.0000 N   0  0
    2.7801  -13.5064    0.0000 O   0  0
    7.5214  -14.4926    0.0000 C   0  0
    4.8283  -14.6512    0.0000 C   0  0
    4.1283  -13.4926    0.0000 C   0  0
    4.8145  -13.8650    0.0000 C   0  0
    4.1628  -15.0581    0.0000 C   0  0
    3.4594  -13.8995    0.0000 C   0  0
    3.4766  -14.6822    0.0000 C   0  0
    2.6766  -13.8960    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 14 20  2  0
 14 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 26 31  2  0
 28 32  1  0
 30 33  1  6
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 35 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 40 42  2  0
 41 43  1  0
  9 12  2  0
 10 15  1  0
 24 28  2  0
 27 31  1  0
 34 36  1  0
 38 39  1  0
 41 42  1  0
M  END
> <Source_Id>
C09418

> <Synonyms>
Daphnoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daphnoline

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6NCCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4

> <MMDid>
6419

> <Molecular_Formula>
C35H36N2O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.257338

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
   19.0279  -16.9085    0.0000 C   0  0
   19.0693  -17.7120    0.0000 C   0  0  1  0  0  0
   19.7003  -16.4706    0.0000 C   0  0
   18.3072  -16.5430    0.0000 C   0  0
   18.3900  -18.1499    0.0000 C   0  0
   19.7865  -18.0706    0.0000 N   0  0
   19.6624  -15.6706    0.0000 C   0  0
   20.4176  -16.8257    0.0000 C   0  0
   18.2658  -15.7395    0.0000 C   0  0
   17.6796  -17.7844    0.0000 C   0  0
   20.4520  -17.6258    0.0000 C   0  0
   19.7796  -18.8671    0.0000 C   0  0
   18.9417  -15.2982    0.0000 C   0  0
   17.5555  -15.3740    0.0000 O   0  0
   17.6658  -16.9809    0.0000 C   0  0
   16.9969  -18.2051    0.0000 C   0  0
   18.9072  -14.4913    0.0000 O   0  0
   16.9624  -16.5947    0.0000 C   0  0
   16.2900  -17.8189    0.0000 C   0  0
   19.5831  -14.0602    0.0000 C   0  0
   15.5727  -16.6120    0.0000 O   0  0
   16.2727  -17.0154    0.0000 C   0  0
   15.5727  -15.8223    0.0000 C   0  0
   15.4693  -17.0085    0.0000 O   0  0
   16.2727  -15.4223    0.0000 C   0  0
   14.8762  -15.4189    0.0000 C   0  0
   16.2727  -14.6189    0.0000 C   0  0
   14.8796  -14.6120    0.0000 C   0  0
   15.5796  -14.2120    0.0000 C   0  0
   16.9555  -14.2223    0.0000 C   0  0
   16.9589  -13.4223    0.0000 C   0  0  2  0  0  0
   17.6658  -13.0189    0.0000 C   0  0
   16.2762  -13.0120    0.0000 N   0  0
   17.6693  -12.2154    0.0000 C   0  0
   18.3624  -13.4223    0.0000 C   0  0
   16.2934  -12.2154    0.0000 C   0  0
   15.5796  -13.4016    0.0000 C   0  0
   18.3624  -11.8120    0.0000 C   0  0
   16.9796  -11.8085    0.0000 C   0  0
   19.0624  -13.0189    0.0000 C   0  0
   19.0624  -12.2154    0.0000 C   0  0
   19.7589  -13.4223    0.0000 O   0  0
   19.7589  -11.8120    0.0000 O   0  0
   20.4486  -13.0189    0.0000 C   0  0
   20.4520  -12.2085    0.0000 C   0  0
   17.5156  -14.5499    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  2  0
 38 41  2  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
  8 11  1  0
  9 13  1  0
 19 22  1  0
 28 29  1  0
 36 39  1  0
 40 41  1  0
 14 46  1  0
M  END
> <Source_Id>
C09419

> <Synonyms>
Dauricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dauricine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC

> <MMDid>
6420

> <Molecular_Formula>
C38H44N2O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.319938

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
    5.4276   -9.7641    0.0000 C   0  0  1  0  0  0
    4.7138   -9.3538    0.0000 C   0  0
    6.1483   -9.3607    0.0000 N   0  0
    5.4207  -10.5917    0.0000 C   0  0
    4.7172   -8.5262    0.0000 C   0  0
    4.0034   -9.7676    0.0000 C   0  0
    6.8586   -9.7779    0.0000 C   0  0
    6.1517   -8.5331    0.0000 C   0  0
    6.1345  -11.0089    0.0000 C   0  0  1  0  0  0
    4.0034   -8.1089    0.0000 C   0  0
    5.4345   -8.1124    0.0000 C   0  0
    3.2828   -9.3538    0.0000 C   0  0
    6.8517  -10.6055    0.0000 C   0  0  1  0  0  0
    6.1276  -11.8400    0.0000 C   0  0
    3.2828   -8.5262    0.0000 C   0  0
    2.5655   -9.7676    0.0000 O   0  0
    7.5655  -11.0158    0.0000 C   0  0
    5.4069  -12.2469    0.0000 C   0  0
    2.5655   -8.1089    0.0000 O   0  0
    1.8448   -9.3538    0.0000 C   0  0
    8.2828  -10.5951    0.0000 C   0  0
    5.3931  -13.0745    0.0000 C   0  0
    4.7000  -11.8227    0.0000 N   0  0
    1.8483   -8.5227    0.0000 C   0  0
    4.6724  -13.4745    0.0000 C   0  0
    6.1000  -13.5055    0.0000 C   0  0
    3.9724  -12.2227    0.0000 C   0  0
    4.6483  -14.2986    0.0000 C   0  0
    3.9655  -13.0503    0.0000 C   0  0
    6.0793  -14.3331    0.0000 C   0  0
    5.3552  -14.7262    0.0000 C   0  0
    6.7931  -14.7538    0.0000 O   0  0
    5.3517  -15.5538    0.0000 O   0  0
    6.7759  -15.5814    0.0000 C   0  0
    6.0655  -15.9676    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 10 15  2  0
 12 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
  8 11  1  0
  9 13  1  0
 12 15  1  0
 27 29  2  0
 30 31  1  0
M  END
> <Source_Id>
C09420

> <Synonyms>
Emetamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Emetamine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc4nccc5cc(OC)c(OC)cc45

> <MMDid>
6421

> <Molecular_Formula>
C29H36N2O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.267508

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   22.4144  -13.1624    0.0000 C   0  0  1  0  0  0
   21.2065  -12.4681    0.0000 C   0  0
   23.6339  -12.4798    0.0000 N   0  0
   22.4027  -14.5629    0.0000 C   0  0
   21.2123  -11.0677    0.0000 C   0  0
   20.0044  -13.1683    0.0000 C   0  0
   24.8359  -13.1858    0.0000 C   0  0
   23.6397  -11.0794    0.0000 C   0  0
   23.6106  -15.2688    0.0000 C   0  0  1  0  0  0
   20.0044  -10.3616    0.0000 C   0  0
   22.4260  -10.3675    0.0000 C   0  0
   18.7850  -12.4681    0.0000 C   0  0
   24.8242  -14.5862    0.0000 C   0  0  1  0  0  0
   23.5989  -16.6752    0.0000 C   0  0
   18.7850  -11.0677    0.0000 C   0  0
   17.5712  -13.1683    0.0000 O   0  0
   26.0320  -15.2805    0.0000 C   0  0
   22.3793  -17.3637    0.0000 C   0  0  2  0  0  0
   17.5712  -10.3616    0.0000 O   0  0
   16.3517  -12.4681    0.0000 C   0  0
   27.2458  -14.5686    0.0000 C   0  0
   22.3560  -18.7642    0.0000 C   0  0
   21.1832  -16.6459    0.0000 N   0  0
   16.3576  -11.0618    0.0000 C   0  0
   21.1365  -19.4410    0.0000 C   0  0
   23.5522  -19.4935    0.0000 C   0  0
   19.9519  -17.3228    0.0000 C   0  0
   21.0957  -20.8355    0.0000 C   0  0
   19.9403  -18.7232    0.0000 C   0  0
   23.5172  -20.8939    0.0000 C   0  0
   22.2919  -21.5591    0.0000 C   0  0
   24.7250  -21.6058    0.0000 O   0  0
   22.2859  -22.9595    0.0000 O   0  0
   21.0518  -23.6673    0.0000 C   0  0
   25.9260  -20.9363    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 10 15  2  0
 12 16  1  0
 13 17  1  6
 18 14  1  6
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  2  0
 30 32  1  0
 31 33  1  0
  8 11  1  0
  9 13  1  0
 12 15  1  0
 27 29  1  0
 30 31  1  0
 33 34  1  0
 32 35  1  0
M  END
> <Source_Id>
C09421

> <Synonyms>
Emetine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Emetine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45

> <MMDid>
6422

> <Molecular_Formula>
C29H40N2O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.298808

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   10.0906  -14.0415    0.0000 C   0  0  1  0  0  0
   10.6975  -14.8967    0.0000 C   0  0
   10.6975  -13.5208    0.0000 N   0  0
    9.4113  -13.6277    0.0000 C   0  0
    9.3975  -15.0001    0.0000 C   0  0
   11.5010  -14.8967    0.0000 C   0  0
   10.2975  -15.5932    0.0000 C   0  0
   10.3872  -12.7863    0.0000 C   0  0
   11.4906  -13.5174    0.0000 C   0  0
    9.5906  -12.8553    0.0000 C   0  0
    8.6148  -13.6242    0.0000 C   0  0
    8.6044  -15.0036    0.0000 C   0  0  2  0  0  0
   11.8941  -14.2070    0.0000 C   0  0
   11.9044  -15.5932    0.0000 C   0  0
   10.6975  -16.2863    0.0000 C   0  0
    8.2113  -14.3105    0.0000 C   0  0
    8.2044  -15.6932    0.0000 O   0  0
   11.5010  -16.2898    0.0000 C   0  0
   10.3010  -16.9760    0.0000 O   0  0
   11.9115  -17.0055    0.0000 O   0  0
    9.4760  -16.9776    0.0000 C   0  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
 11 16  2  0
 12 17  1  1
 14 18  2  0
 15 19  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
 18 20  1  0
  1  2  1  6
 19 21  1  0
M  END
> <Source_Id>
C09422

> <Synonyms>
Erysonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erysonine

> <Canonical_Smiles>
COc1cc2c(CCN3CC=C4C=C[C@H](O)C[C@]234)cc1O

> <MMDid>
6423

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   17.0489  -13.6290    0.0000 C   0  0  1  0  0  0
   17.6558  -14.4842    0.0000 C   0  0
   17.6558  -13.1083    0.0000 N   0  0
   16.3696  -13.2152    0.0000 C   0  0
   16.3558  -14.5876    0.0000 C   0  0
   18.4593  -14.4842    0.0000 C   0  0
   17.2558  -15.1807    0.0000 C   0  0
   17.3455  -12.3738    0.0000 C   0  0
   18.4489  -13.1049    0.0000 C   0  0
   16.5489  -12.4428    0.0000 C   0  0
   15.5731  -13.2117    0.0000 C   0  0
   15.5627  -14.5911    0.0000 C   0  0  2  0  0  0
   18.8524  -13.7945    0.0000 C   0  0
   18.8627  -15.1807    0.0000 C   0  0
   17.6558  -15.8738    0.0000 C   0  0
   15.1696  -13.8980    0.0000 C   0  0
   15.1627  -15.2807    0.0000 O   0  0
   18.4593  -15.8773    0.0000 C   0  0
   17.2593  -16.5635    0.0000 O   0  0
   18.8698  -16.5930    0.0000 O   0  0
   16.4343  -16.5651    0.0000 C   0  0
   14.3377  -15.2790    0.0000 C   0  0
   19.6948  -16.5953    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
 11 16  2  0
 12 17  1  1
 14 18  2  0
 15 19  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
 18 20  1  0
  1  2  1  6
 19 21  1  0
 17 22  1  0
  1  3  1  1
 20 23  1  0
M  END
> <Source_Id>
C09423

> <Synonyms>
Erysotrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erysotrine

> <Canonical_Smiles>
CO[C@@H]1C[C@@]23N(CCc4cc(OC)c(OC)cc24)CC=C3C=C1

> <MMDid>
6424

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    8.3906  -13.6540    0.0000 C   0  0  1  0  0  0
    8.9975  -14.5092    0.0000 C   0  0
    8.9975  -13.1333    0.0000 N   0  0
    7.7113  -13.2402    0.0000 C   0  0
    7.6975  -14.6126    0.0000 C   0  0
    9.8010  -14.5092    0.0000 C   0  0
    8.5975  -15.2057    0.0000 C   0  0
    8.6872  -12.3988    0.0000 C   0  0
    9.7906  -13.1299    0.0000 C   0  0
    7.8906  -12.4678    0.0000 C   0  0
    6.9148  -13.2367    0.0000 C   0  0
    6.9044  -14.6161    0.0000 C   0  0  2  0  0  0
   10.1941  -13.8195    0.0000 C   0  0
   10.2044  -15.2057    0.0000 C   0  0
    8.9975  -15.8988    0.0000 C   0  0
    6.5113  -13.9230    0.0000 C   0  0  1  0  0  0
    6.5044  -15.3057    0.0000 O   0  0
    9.8010  -15.9023    0.0000 C   0  0
    8.6010  -16.5885    0.0000 O   0  0
   10.2115  -16.6180    0.0000 O   0  0
    7.7760  -16.5901    0.0000 C   0  0
    5.6794  -15.3040    0.0000 C   0  0
   11.0365  -16.6203    0.0000 C   0  0
    5.6833  -13.9208    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
 11 16  1  0
 12 17  1  1
 14 18  2  0
 15 19  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
 18 20  1  0
  1  2  1  6
 19 21  1  0
 17 22  1  0
  1  3  1  1
 20 23  1  0
 16 24  1  1
M  END
> <Source_Id>
C09424

> <Synonyms>
Erythratidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Erythratidine

> <Canonical_Smiles>
CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc4cc(OC)c(OC)cc34

> <MMDid>
6425

> <Molecular_Formula>
C19H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.178359

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    2.3536  -11.7780    0.0000 C   0  0  1  0  0  0
    1.5380  -11.8533    0.0000 C   0  0  1  0  0  0
    2.5309  -10.9751    0.0000 C   0  0  1  0  0  0
    2.8789  -12.4177    0.0000 C   0  0  2  0  0  0
    1.9526  -12.4873    0.0000 O   0  0
    1.2174  -11.1056    0.0000 C   0  0  2  0  0  0
    0.7290  -11.7592    0.0000 O   0  0
    0.9661  -12.4297    0.0000 C   0  0
    1.8209  -10.5603    0.0000 C   0  0  1  0  0  0
    3.2727  -10.6079    0.0000 C   0  0  2  0  0  0
    3.7042  -12.4107    0.0000 C   0  0  1  0  0  0
    2.6283  -13.2039    0.0000 O   0  0
    1.7451   -9.7461    0.0000 O   0  0
    4.0196  -10.9548    0.0000 C   0  0
    3.9545   -9.8229    0.0000 C   0  0
    3.2485   -9.7851    0.0000 O   0  0
    4.2110  -11.7593    0.0000 C   0  0  1  0  0  0
    3.9634  -13.1916    0.0000 C   0  0
    3.3034  -13.6823    0.0000 C   0  0
    4.7031   -9.8241    0.0000 Cl  0  0
    5.0696  -12.2177    0.0000 O   0  0
    4.7436  -13.4389    0.0000 C   0  0
    3.3107  -14.4998    0.0000 O   0  0
    5.7770  -11.8083    0.0000 C   0  0
    6.4831  -12.2167    0.0000 C   0  0
    5.7770  -10.9917    0.0000 O   0  0
    7.1979  -11.8048    0.0000 C   0  0
    6.4825  -13.0417    0.0000 C   0  0
    5.7677  -13.4536    0.0000 C   0  0
  3  9  1  1
  3 10  1  0
  4 11  1  0
  4 12  1  6
  9 13  1  1
 10 14  1  0
 10 15  1  1
 10 16  1  6
 11 17  1  0
 11 18  1  1
 12 19  1  0
 15 20  1  0
 17 21  1  1
 18 22  2  0
 19 23  2  0
  6  7  1  6
  6  9  1  0
 14 17  1  0
 18 19  1  0
 21 24  1  0
  1  2  1  0
 24 25  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
 24 26  2  0
 25 27  1  0
  2  7  1  0
 25 28  2  0
  2  8  1  1
 28 29  1  0
M  END
> <Source_Id>
C09425

> <Synonyms>
Eupachloroxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupachloroxin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6426

> <Molecular_Formula>
C20H25ClO8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.12379771

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   17.2149  -14.9186    0.0000 C   0  0
   16.6569  -14.3462    0.0000 C   0  0  1  0  0  0
   17.2045  -15.7241    0.0000 C   0  0
   17.9134  -14.5255    0.0000 C   0  0
   15.7387  -15.0076    0.0000 N   0  0
   15.8583  -14.3359    0.0000 C   0  0
   16.6369  -16.2745    0.0000 C   0  0
   17.8927  -16.1262    0.0000 C   0  0
   18.6015  -14.9276    0.0000 C   0  0
   15.8307  -16.2641    0.0000 C   0  0  1  0  0  0
   16.4075  -15.3509    0.0000 C   0  0
   15.2901  -14.8980    0.0000 C   0  0
   18.5912  -15.7379    0.0000 C   0  0
   19.2830  -14.5359    0.0000 O   0  0
   15.2763  -15.6966    0.0000 C   0  0
   14.6019  -14.4773    0.0000 C   0  0
   19.2726  -16.1331    0.0000 O   0  0
   19.9719  -14.9276    0.0000 C   0  0
   14.5709  -16.0814    0.0000 C   0  0
   19.9650  -15.7310    0.0000 C   0  0
   13.8825  -15.6724    0.0000 C   0  0
   13.8983  -14.8705    0.0000 C   0  0
   13.1407  -14.6064    0.0000 O   0  0
   12.6543  -15.2452    0.0000 C   0  0
   13.1153  -15.9023    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
 10  5  1  6
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 22  2  0
 17 20  1  0
 19 21  2  0
  7 10  1  0
  9 13  1  0
 12 15  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <Source_Id>
C09426

> <Synonyms>
Eschscholtzidine
 (5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl- benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eschscholtzidine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC

> <MMDid>
6427

> <Molecular_Formula>
C20H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.147059

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   12.9734   -6.1066    0.0000 O   0  0
   13.7129   -5.6233    0.0000 C   0  0
   14.4232   -6.0316    0.0000 C   0  0
   15.1335   -5.6233    0.0000 C   0  0
   13.7129   -4.8024    0.0000 O   0  0
   14.4232   -6.8524    0.0000 C   0  0
   12.2853   -4.0259    0.0000 C   0  0
   11.5689   -3.6212    0.0000 C   0  0  2  0  0  0
   12.4960   -4.8235    0.0000 C   0  0
   12.9991   -3.6114    0.0000 C   0  0
   10.7420   -3.6219    0.0000 C   0  0
   12.2833   -5.6222    0.0000 C   0  0  2  0  0  0
   10.0240   -4.0292    0.0000 C   0  0  1  0  0  0
   11.5607   -6.0282    0.0000 C   0  0  2  0  0  0
    9.8194   -4.8074    0.0000 C   0  0
    9.3321   -3.4442    0.0000 O   0  0
   10.7427   -6.0239    0.0000 C   0  0  1  0  0  0
   11.8077   -6.8129    0.0000 C   0  0
   10.0288   -5.6097    0.0000 C   0  0
    8.9938   -4.8034    0.0000 C   0  0
   10.4806   -6.8015    0.0000 O   0  0
   11.1400   -7.2867    0.0000 C   0  0
   12.5913   -7.0757    0.0000 C   0  0
   11.1331   -8.1140    0.0000 O   0  0
    8.5277   -3.6253    0.0000 C   0  0
    7.9680   -3.0192    0.0000 C   0  0
    8.3280   -4.3755    0.0000 O   0  0
   11.7784   -2.8232    0.0000 O   0  0
   13.7088   -7.2649    0.0000 C   0  0
  1  2  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12  1  1  1
 13 15  1  0
 13 16  1  1
 14 17  1  0
 14 18  1  1
 15 19  2  0
 15 20  1  0
 17 21  1  6
 18 22  1  0
 18 23  2  0
 22 24  2  0
 17 19  1  0
 21 22  1  0
 16 25  1  0
  3  4  1  0
 25 26  1  0
  2  5  2  0
 25 27  2  0
  2  3  1  0
  8 28  1  6
  3  6  2  0
  6 29  1  0
M  END
> <Source_Id>
C09427

> <Synonyms>
Eupacunin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupacunin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1\C=C(\C)/[C@@H](O)C[C@H](OC(=O)C)\C(=C/[C@H]2OC(=O)C(=C)[C@H]12)\C

> <MMDid>
6428

> <Molecular_Formula>
C22H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.183505

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   12.4567   -7.7233    0.0000 O   0  0
   13.1962   -7.2400    0.0000 C   0  0
   13.9065   -7.6483    0.0000 C   0  0
   14.6168   -7.2400    0.0000 C   0  0
   13.1962   -6.4191    0.0000 O   0  0
   13.9065   -8.4691    0.0000 C   0  0
   11.7686   -5.6426    0.0000 C   0  0
   11.0522   -5.2379    0.0000 C   0  0  2  0  0  0
   11.9793   -6.4402    0.0000 C   0  0
   12.4824   -5.2281    0.0000 C   0  0
   10.2253   -5.2386    0.0000 C   0  0
   11.7666   -7.2389    0.0000 C   0  0  2  0  0  0
    9.5073   -5.6459    0.0000 C   0  0  1  0  0  0
   11.0440   -7.6449    0.0000 C   0  0  2  0  0  0
    9.3027   -6.4241    0.0000 C   0  0
    8.8154   -5.0609    0.0000 O   0  0
   10.2260   -7.6406    0.0000 C   0  0  1  0  0  0
   11.2910   -8.4296    0.0000 C   0  0
    9.5121   -7.2264    0.0000 C   0  0
    8.4771   -6.4201    0.0000 C   0  0
    9.9639   -8.4182    0.0000 O   0  0
   10.6233   -8.9034    0.0000 C   0  0
   12.0746   -8.6924    0.0000 C   0  0
   10.6164   -9.7307    0.0000 O   0  0
    8.0110   -5.2420    0.0000 C   0  0
    7.4513   -4.6359    0.0000 C   0  0
    7.8113   -5.9922    0.0000 O   0  0
   11.2617   -4.4399    0.0000 O   0  0
   13.1921   -8.8816    0.0000 C   0  0
    8.0612   -7.1325    0.0000 O   0  0
  1  2  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12  1  1  1
 13 15  1  0
 13 16  1  1
 14 17  1  0
 14 18  1  1
 15 19  2  0
 15 20  1  0
 17 21  1  6
 18 22  1  0
 18 23  2  0
 22 24  2  0
 17 19  1  0
 21 22  1  0
 16 25  1  0
  3  4  1  0
 25 26  1  0
  2  5  2  0
 25 27  2  0
  2  3  1  0
  8 28  1  6
  3  6  2  0
  6 29  1  0
 20 30  1  0
M  END
> <Source_Id>
C09428

> <Synonyms>
Eupacunolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupacunolin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1\C=C(\C)/[C@@H](O)C[C@H](OC(=O)C)\C(=C/[C@H]2OC(=O)C(=C)[C@H]12)\CO

> <MMDid>
6429

> <Molecular_Formula>
C22H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.17842

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    7.4076   -6.0087    0.0000 O   0  0
    9.6657   -8.6050    0.0000 C   0  0  2  0  0  0
   10.3846   -8.1812    0.0000 C   0  0  2  0  0  0
    8.8443   -8.6102    0.0000 C   0  0  1  0  0  0
    9.9276   -9.3848    0.0000 C   0  0
   11.1455   -8.6210    0.0000 O   0  0
   10.5763   -7.3798    0.0000 C   0  0
    8.1227   -8.2057    0.0000 C   0  0
    8.5965   -9.3987    0.0000 O   0  0
    9.2649   -9.8713    0.0000 C   0  0
   10.7143   -9.6257    0.0000 C   0  0
   10.3546   -6.5863    0.0000 C   0  0
    7.9022   -7.4074    0.0000 C   0  0
    9.2737  -10.6987    0.0000 O   0  0
    9.6245   -6.1923    0.0000 C   0  0  2  0  0  0
   10.9929   -6.0731    0.0000 C   0  0
    8.0915   -6.6356    0.0000 C   0  0  2  0  0  0
    7.0784   -7.4222    0.0000 C   0  0
    8.8014   -6.2147    0.0000 C   0  0
    9.8204   -5.3910    0.0000 O   0  0
   11.8024   -8.2033    0.0000 C   0  0
   12.5150   -8.6214    0.0000 C   0  0  1  0  0  0
   11.8033   -7.3798    0.0000 O   0  0
   13.3426   -8.6223    0.0000 C   0  0  2  0  0  0
   12.9304   -7.9088    0.0000 O   0  0
   12.5148   -9.4482    0.0000 C   0  0
   14.0561   -8.2025    0.0000 C   0  0
    6.6073   -6.2226    0.0000 C   0  0
    6.0219   -5.6361    0.0000 C   0  0
    6.3675   -7.0161    0.0000 O   0  0
  4  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  2  0
  8 13  2  0
 10 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 15 19  1  0
 15 20  1  6
 17  1  1  1
  9 10  1  0
 17 19  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  1
  6 21  1  0
 22 21  1  6
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  1  1
 24 27  1  6
 24 25  1  0
  1 28  1  0
  3  6  1  1
 28 29  1  0
  3  7  1  0
 28 30  2  0
M  END
> <Source_Id>
C09429

> <Synonyms>
Eupacunoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupacunoxin

> <Canonical_Smiles>
C[C@H]1O[C@@]1(C)C(=O)O[C@@H]2\C=C(\C)/[C@@H](O)C[C@H](OC(=O)C)\C(=C/[C@H]3OC(=O)C(=C)[C@H]23)\C

> <MMDid>
6430

> <Molecular_Formula>
C22H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.17842

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
    0.2621   -0.0345    0.0000 C   0  0
   -0.4552    0.3931    0.0000 C   0  0
    0.9897    0.3759    0.0000 C   0  0
    0.2586   -0.8655    0.0000 N   0  3
   -1.1759   -0.0172    0.0000 C   0  0
   -0.4448    1.2241    0.0000 C   0  0
    0.9966    1.2034    0.0000 C   0  0
    1.6931   -0.0483    0.0000 C   0  0
   -0.4690   -1.2690    0.0000 C   0  0
    0.9793   -1.2759    0.0000 C   0  0
   -1.1897   -0.8483    0.0000 C   0  0
   -1.8931    0.4034    0.0000 C   0  0
    0.2793    1.6241    0.0000 C   0  0
    1.7138    1.6069    0.0000 C   0  0
    2.4103    0.3621    0.0000 C   0  0
   -1.9035   -1.2655    0.0000 C   0  0
   -2.6172   -0.0138    0.0000 C   0  0
    2.4207    1.1897    0.0000 C   0  0
    3.1897    0.0862    0.0000 O   0  0
   -2.6241   -0.8448    0.0000 C   0  0
   -1.9103   -2.0931    0.0000 O   0  0
    3.2103    1.4241    0.0000 O   0  0
    3.6862    0.7483    0.0000 C   0  0
   -3.3483   -1.2448    0.0000 O   0  0
   -4.0586   -0.8241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 11 16  1  0
 12 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
  7 13  1  0
  9 11  1  0
 15 18  1  0
 17 20  1  0
 22 23  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C09430

> <Synonyms>
Fagaridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fagaridine

> <Canonical_Smiles>
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1O

> <MMDid>
6431

> <Molecular_Formula>
C20H16NO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
334.108483

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    6.0648  -12.4024    0.0000 C   0  0  1  0  0  0
    5.2793  -12.6127    0.0000 C   0  0  1  0  0  0
    6.4883  -11.7073    0.0000 C   0  0  2  0  0  0
    6.5047  -13.0845    0.0000 C   0  0
    4.2470  -12.2755    0.0000 C   0  0
    5.2421  -13.4217    0.0000 O   0  0
    7.2695  -11.9246    0.0000 O   0  0
    6.4917  -10.8949    0.0000 C   0  0
    5.9992  -13.7106    0.0000 C   0  0
    7.3546  -13.0967    0.0000 C   0  0
    3.6719  -11.7004    0.0000 C   0  0
    5.7820  -10.4819    0.0000 C   0  0
    6.2089  -14.4954    0.0000 O   0  0
    3.6719  -10.8880    0.0000 C   0  0  1  0  0  0
    2.9215  -12.0066    0.0000 C   0  0
    5.0801  -10.8880    0.0000 C   0  0
    5.7855   -9.6695    0.0000 C   0  0
    4.3815  -10.4784    0.0000 C   0  0
    2.9573  -10.4493    0.0000 O   0  0
    2.2678  -10.8777    0.0000 C   0  0
    1.5685  -10.4715    0.0000 C   0  0
    2.2643  -11.6901    0.0000 O   0  0
  2  5  1  6
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
  6  9  1  0
 16 18  1  0
 14 19  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source_Id>
C09431

> <Synonyms>
Eupaformonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupaformonin

> <Canonical_Smiles>
CC(=O)O[C@@H]1C\C=C(/C)\C[C@@H](O)[C@@H]2[C@H](OC(=O)C2=C)\C=C/1\C

> <MMDid>
6432

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    4.9440  -12.4066    0.0000 C   0  0  1  0  0  0
    4.1543  -12.6169    0.0000 C   0  0  1  0  0  0
    5.3716  -11.7031    0.0000 C   0  0  2  0  0  0
    5.3922  -13.0928    0.0000 C   0  0
    3.1095  -12.2755    0.0000 C   0  0
    4.1129  -13.4342    0.0000 O   0  0
    6.1612  -11.9204    0.0000 O   0  0
    5.3750  -10.8824    0.0000 C   0  0
    4.8784  -13.7273    0.0000 C   0  0
    6.2129  -13.1342    0.0000 C   0  0
    2.5302  -11.6962    0.0000 C   0  0
    6.8681  -11.5100    0.0000 C   0  0
    4.6612  -10.4652    0.0000 C   0  0
    5.0922  -14.5204    0.0000 O   0  0
    2.5302  -10.8755    0.0000 C   0  0  1  0  0  0
    1.7715  -12.0066    0.0000 C   0  0
    7.5750  -11.9169    0.0000 C   0  0
    6.8647  -10.6859    0.0000 O   0  0
    3.9509  -10.8755    0.0000 C   0  0
    4.6647   -9.6445    0.0000 C   0  0
    3.2440  -10.4617    0.0000 C   0  0
    1.8073  -10.4326    0.0000 O   0  0
    1.1095  -10.8652    0.0000 C   0  0
    0.4060  -10.4548    0.0000 C   0  0
    1.1060  -11.6859    0.0000 O   0  0
    8.2892  -11.5040    0.0000 C   0  0
    9.0039  -11.9160    0.0000 O   0  0
    7.5758  -12.7419    0.0000 C   0  0
    8.2907  -13.1537    0.0000 C   0  0
    9.0047  -12.7405    0.0000 O   0  0
  4 10  2  0
  5 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
  6  9  1  0
 19 21  1  0
 15 22  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
  2  5  1  6
 17 26  1  0
  2  6  1  0
 26 27  1  0
  3  7  1  1
 17 28  2  0
  3  8  1  0
 28 29  1  0
  4  9  1  0
 29 30  1  0
M  END
> <Source_Id>
C09432

> <Synonyms>
Eupaformosanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupaformosanin

> <Canonical_Smiles>
CC(=O)O[C@@H]1C\C=C(/C)\C[C@@H](OC(=O)\C(=C\CO)\CO)[C@@H]2[C@H](OC(=O)C2=C)\C=C/1\C

> <MMDid>
6433

> <Molecular_Formula>
C22H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.17842

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    4.9482  -12.3983    0.0000 C   0  0  1  0  0  0
    4.1751  -12.6044    0.0000 C   0  0  1  0  0  0
    5.3674  -11.7073    0.0000 C   0  0  2  0  0  0
    5.3880  -13.0678    0.0000 C   0  0
    3.1512  -12.2672    0.0000 C   0  0  1  0  0  0
    4.1337  -13.4051    0.0000 O   0  0
    6.1445  -11.9204    0.0000 O   0  0
    5.3708  -10.9033    0.0000 C   0  0
    4.8867  -13.6898    0.0000 C   0  0
    6.1921  -13.1092    0.0000 C   0  0
    6.8348  -11.5184    0.0000 C   0  0
    4.6737  -10.4944    0.0000 C   0  0
    5.0964  -14.4704    0.0000 O   0  0
    2.5844  -10.8964    0.0000 C   0  0
    2.1590  -12.3816    0.0000 O   0  0
    7.5292  -11.9169    0.0000 C   0  0
    6.8314  -10.7109    0.0000 O   0  0
    3.9759  -10.8964    0.0000 C   0  0
    4.6772   -9.6904    0.0000 C   0  0
    3.2815  -10.4909    0.0000 C   0  0
    8.2264  -11.5118    0.0000 C   0  0
    7.5302  -12.7253    0.0000 C   0  0
    8.2286  -13.1285    0.0000 C   0  0
    8.9300  -12.7234    0.0000 O   0  0
    2.5867  -11.7006    0.0000 C   0  0  1  0  0  0
    1.7528  -11.2370    0.0000 C   0  0
    1.0118  -11.7257    0.0000 O   0  0
  4  9  1  0
  4 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 25 14  1  0
 25 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  2  0
 12 19  1  0
 14 20  1  0
  6  9  1  0
 18 20  1  0
 16 21  1  0
  1  2  1  0
 16 22  2  0
  1  3  1  0
 22 23  1  0
  1  4  1  1
 23 24  1  0
  2  5  1  0
  2  6  1  6
  5 25  1  0
  5 15  1  1
  3  7  1  1
 25 26  1  1
  3  8  1  0
 26 27  1  0
M  END
> <Source_Id>
C09433

> <Synonyms>
Eupahyssopin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupahyssopin

> <Canonical_Smiles>
C\C(=C/CO)\C(=O)O[C@@H]1C\C(=C\CC[C@@]2(CO)O[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6434

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    4.8125  -12.1916    0.0000 O   0  0
    5.6853  -11.7417    0.0000 C   0  0
    6.3914  -12.1500    0.0000 C   0  0
    5.6853  -10.9250    0.0000 O   0  0
    3.1368  -10.6129    0.0000 C   0  0  2  0  0  0
    2.4043  -10.9749    0.0000 C   0  0  1  0  0  0
    3.8747  -10.9549    0.0000 C   0  0
    3.1384   -9.8003    0.0000 C   0  0
    3.8472  -10.2052    0.0000 O   0  0
    2.2262  -11.7670    0.0000 C   0  0  1  0  0  0
    1.6989  -10.5642    0.0000 C   0  0  1  0  0  0
    4.0646  -11.7529    0.0000 C   0  0  2  0  0  0
    2.7405  -12.4072    0.0000 C   0  0  2  0  0  0
    1.4135  -11.8534    0.0000 C   0  0
    1.8082  -12.4724    0.0000 O   0  0
    1.0839  -11.1066    0.0000 C   0  0
    1.6172   -9.7502    0.0000 O   0  0
    3.5611  -12.4018    0.0000 C   0  0  2  0  0  0
    2.4944  -13.1927    0.0000 O   0  0
    1.0074  -12.5617    0.0000 C   0  0
    3.8236  -13.1810    0.0000 C   0  0
    3.1626  -13.6658    0.0000 C   0  0
    4.6055  -13.4223    0.0000 C   0  0
    3.1699  -14.4835    0.0000 O   0  0
    7.1062  -11.7380    0.0000 C   0  0
    6.3909  -12.9750    0.0000 C   0  0
    5.6761  -13.3870    0.0000 C   0  0
  5  7  1  0
  5  8  1  1
  5  9  1  6
  6 10  1  1
  6 11  1  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 10 15  1  6
 11 16  1  0
 11 17  1  1
 12 18  1  0
 13 19  1  6
 14 20  1  0
 18 21  1  1
 19 22  1  0
 21 23  2  0
 22 24  2  0
  8  9  1  0
 13 18  1  0
 14 16  2  0
 21 22  1  0
 12  1  1  1
  2  4  2  0
  2  3  1  0
  3 25  1  0
  1  2  1  0
  3 26  2  0
  5  6  1  0
 26 27  1  0
M  END
> <Source_Id>
C09434

> <Synonyms>
Euparotin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euparotin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@H](O)C=C(C)[C@]3(O)[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6435

> <Molecular_Formula>
C20H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.152205

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    3.4803  -10.9813    0.0000 C   0  0  2  0  0  0
    2.7378  -11.3420    0.0000 C   0  0  1  0  0  0
    4.2252  -11.3356    0.0000 C   0  0
    3.4914  -10.1576    0.0000 C   0  0
    4.2029  -10.5804    0.0000 O   0  0
    2.5524  -12.1408    0.0000 C   0  0  1  0  0  0
    2.0281  -10.9162    0.0000 C   0  0  1  0  0  0
    4.4076  -12.1395    0.0000 C   0  0  2  0  0  0
    3.0630  -12.7887    0.0000 C   0  0  2  0  0  0
    1.7277  -12.2178    0.0000 C   0  0
    2.1178  -12.8451    0.0000 O   0  0
    1.4038  -11.4613    0.0000 C   0  0
    1.9541  -10.0933    0.0000 O   0  0
    3.8940  -12.7879    0.0000 C   0  0  2  0  0  0
    5.2277  -12.5085    0.0000 O   0  0
    2.8073  -13.5772    0.0000 O   0  0
    1.3067  -12.9264    0.0000 C   0  0
    1.1292  -10.0775    0.0000 C   0  0
    4.1515  -13.5809    0.0000 C   0  0
    3.4777  -14.0678    0.0000 C   0  0
    0.7359   -9.3556    0.0000 C   0  0
    0.7022  -10.7825    0.0000 O   0  0
    4.9371  -13.8348    0.0000 C   0  0
    3.4791  -14.8910    0.0000 O   0  0
    5.9394  -12.0959    0.0000 C   0  0
    6.6539  -12.5084    0.0000 C   0  0
    5.9394  -11.2709    0.0000 O   0  0
    7.3684  -12.0959    0.0000 C   0  0
    6.6539  -13.3334    0.0000 C   0  0
    5.9395  -13.7459    0.0000 C   0  0
  6 11  1  6
  7 12  1  0
  7 13  1  1
  8 14  1  0
  8 15  1  1
  9 16  1  6
 10 17  1  0
 13 18  1  0
 14 19  1  1
 16 20  1  0
 18 21  1  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
  4  5  1  0
  9 14  1  0
 10 12  2  0
 19 20  1  0
 15 25  1  0
  2  1  1  1
 25 26  1  0
  1  3  1  0
  1  4  1  1
 25 27  2  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
 26 28  1  0
  6  9  1  0
 26 29  2  0
  6 10  1  0
 29 30  1  0
M  END
> <Source_Id>
C09435

> <Synonyms>
Euparotin acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euparotin acetate

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@H](OC(=O)C)C=C(C)[C@]3(O)[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6436

> <Molecular_Formula>
C22H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.16277

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    4.8978  -11.7125    0.0000 C   0  0
    5.6028  -12.1411    0.0000 C   0  0
    4.9150  -10.8885    0.0000 O   0  0
    4.1875  -12.1666    0.0000 O   0  0
    2.9506  -12.4165    0.0000 C   0  0  2  0  0  0
    3.4663  -11.7657    0.0000 C   0  0  1  0  0  0
    2.1198  -12.4145    0.0000 C   0  0  2  0  0  0
    3.2056  -13.2103    0.0000 C   0  0
    3.2866  -10.9654    0.0000 C   0  0
    1.8614  -13.2022    0.0000 O   0  0
    1.6112  -11.7609    0.0000 C   0  0
    2.5302  -13.6950    0.0000 C   0  0
    3.9903  -13.4669    0.0000 C   0  0
    2.5428  -10.6087    0.0000 C   0  0
    0.7892  -11.8412    0.0000 C   0  0
    2.5270  -14.5211    0.0000 O   0  0
    1.7993  -10.9669    0.0000 C   0  0
    2.5460   -9.7825    0.0000 C   0  0
    0.3924  -11.1144    0.0000 C   0  0
    0.3659  -12.5483    0.0000 C   0  0
    1.0910  -10.5388    0.0000 C   0  0  2  0  0  0
    1.0302   -9.7180    0.0000 O   0  0
    6.3265  -11.7450    0.0000 C   0  0
    5.5840  -12.9659    0.0000 C   0  0
    4.8604  -13.3621    0.0000 C   0  0
    7.0314  -12.1736    0.0000 O   0  0
    7.7550  -11.7775    0.0000 C   0  0
    8.4599  -12.2061    0.0000 C   0  0
    7.7738  -10.9527    0.0000 O   0  0
  6  9  1  0
  7 10  1  6
  7 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 11 15  2  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
 21 22  1  6
 10 12  1  0
 19 21  1  0
  6  4  1  1
  2 23  1  0
  4  1  1  0
  2 24  2  0
  1  2  1  0
 24 25  1  0
  1  3  2  0
 23 26  1  0
  5  6  1  0
 26 27  1  0
  5  7  1  0
 27 28  1  0
  5  8  1  1
 27 29  2  0
M  END
> <Source_Id>
C09436

> <Synonyms>
Eupaserrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupaserrin

> <Canonical_Smiles>
C\C=C(\COC(=O)C)/C(=O)O[C@@H]1C\C(=C\[C@@H](O)C\C(=C\[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6437

> <Molecular_Formula>
C22H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.183505

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   12.4333   -5.6596    0.0000 C   0  0  2  0  0  0
   11.6325   -5.4561    0.0000 C   0  0
   13.2375   -5.4424    0.0000 C   0  0  1  0  0  0
   12.3919   -6.4990    0.0000 O   0  0
   11.0457   -4.8665    0.0000 C   0  0
   13.8382   -4.8596    0.0000 C   0  0  1  0  0  0
   13.6961   -6.1397    0.0000 C   0  0
   13.1720   -6.7921    0.0000 C   0  0
   11.0491   -4.0348    0.0000 C   0  0  2  0  0  0
   13.8416   -4.0279    0.0000 C   0  0  3  0  0  0
   14.6353   -5.1484    0.0000 O   0  0
   14.5278   -6.1845    0.0000 C   0  0
   13.3892   -7.5962    0.0000 O   0  0
   11.7739   -3.6203    0.0000 C   0  0
   13.1653   -3.6099    0.0000 C   0  0
   15.3568   -4.7346    0.0000 C   0  0
   12.4505   -4.0238    0.0000 C   0  0
   16.0782   -5.1484    0.0000 C   0  0
   15.3568   -3.9029    0.0000 O   0  0
   16.7961   -4.7346    0.0000 C   0  0
   10.2777   -5.1784    0.0000 C   0  0
   10.3325   -3.6145    0.0000 O   0  0
    9.6118   -4.0275    0.0000 C   0  0
    8.8994   -3.6072    0.0000 C   0  0
    9.6076   -4.8567    0.0000 O   0  0
   16.0790   -5.9776    0.0000 C   0  0
   13.1617   -2.7820    0.0000 C   0  0
   15.3649   -6.3908    0.0000 C   0  0
   14.5630   -3.6276    0.0000 O   0  0
  6 10  1  0
  6 11  1  1
  7 12  2  0
  8 13  2  0
 14  9  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  1  0
  7  8  1  0
 15 17  2  0
  5 21  1  0
  1  2  1  6
  9 22  1  1
  1  3  1  0
 22 23  1  0
  1  4  1  0
 23 24  1  0
  2  5  2  0
 23 25  2  0
  3  6  1  0
 18 26  2  0
  3  7  1  1
  4  8  1  0
 15 27  1  0
 26 28  1  0
  5  9  1  0
 10 29  1  4
M  END
> <Source_Id>
C09437

> <Synonyms>
Eupatocunin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatocunin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C(O)\C(=C\C[C@H](OC(=O)C)\C(=C/[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6438

> <Molecular_Formula>
C22H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.183505

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -0.2414    0.3103    0.0000 C   0  0
    0.4724   -0.1138    0.0000 C   0  0
   -0.9655   -0.0966    0.0000 C   0  0
   -0.2310    1.1379    0.0000 C   0  0
    1.1966    0.2931    0.0000 C   0  0
    0.4690   -0.9483    0.0000 N   0  3
   -0.9793   -0.9310    0.0000 C   0  0
   -1.6828    0.3207    0.0000 C   0  0
    0.4897    1.5414    0.0000 C   0  0
    1.2034    1.1172    0.0000 C   0  0
    1.9000   -0.1276    0.0000 C   0  0
   -0.2552   -1.3552    0.0000 C   0  0
    1.1862   -1.3621    0.0000 C   0  0
   -1.6931   -1.3517    0.0000 C   0  0
   -2.4069   -0.0931    0.0000 C   0  0
    1.9207    1.5241    0.0000 C   0  0
    2.6207    0.2793    0.0000 C   0  0
   -2.4138   -0.9276    0.0000 C   0  0
   -3.1207    0.3241    0.0000 O   0  0
    2.6310    1.1035    0.0000 C   0  0
    3.3379   -0.1310    0.0000 O   0  0
   -3.1379   -1.3310    0.0000 O   0  0
   -3.8414   -0.0793    0.0000 C   0  0
    3.3448    1.5241    0.0000 O   0  0
    4.0552    0.2828    0.0000 C   0  0
   -3.8517   -0.9034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
  7 12  1  0
  9 10  1  0
 15 18  1  0
 17 20  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C09438

> <Synonyms>
Fagaronine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fagaronine

> <Canonical_Smiles>
COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O

> <MMDid>
6439

> <Molecular_Formula>
C21H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
350.139783

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    6.9962   -7.9767    0.0000 C   0  0  2  0  0  0
    7.8128   -7.9767    0.0000 C   0  0  2  0  0  0
    7.4003   -7.2684    0.0000 O   0  0
    6.2870   -8.3871    0.0000 C   0  0
    8.3977   -8.4319    0.0000 C   0  0
    6.2103   -7.4458    0.0000 C   0  0
    5.4500   -7.9750    0.0000 O   0  0
    6.2103   -6.6292    0.0000 O   0  0
    4.3190   -9.8941    0.0000 C   0  0  1  0  0  0
    3.5376  -10.1003    0.0000 C   0  0  1  0  0  0
    4.7424   -9.1948    0.0000 C   0  0  3  0  0  0
    4.7630  -10.5720    0.0000 C   0  0
    2.5053   -9.7630    0.0000 C   0  0
    3.4962  -10.9092    0.0000 O   0  0
    4.7458   -8.3824    0.0000 C   0  0  3  0  0  0
    4.2534  -11.1982    0.0000 C   0  0
    5.5754  -10.6134    0.0000 C   0  0
    1.9302   -9.1879    0.0000 C   0  0
    4.0404   -7.9694    0.0000 C   0  0
    4.4672  -11.9871    0.0000 O   0  0
    1.9302   -8.3755    0.0000 C   0  0  2  0  0  0
    1.1798   -9.4983    0.0000 C   0  0
    3.3384   -8.3755    0.0000 C   0  0
    4.0439   -7.1570    0.0000 C   0  0
    2.6357   -7.9659    0.0000 C   0  0
    1.2281   -7.9659    0.0000 O   0  0
    0.5220   -8.3652    0.0000 C   0  0
   -0.1732   -7.9590    0.0000 C   0  0
    0.5185   -9.1776    0.0000 O   0  0
    5.5281   -9.4189    0.0000 O   0  0
  7  6  1  0
  6  8  2  0
  1  4  1  1
  1  2  1  0
  2  5  1  6
  1  3  1  0
  1  6  1  6
  9 10  1  0
  9 11  1  0
  9 12  1  1
 10 13  1  6
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 21 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 14 16  1  0
 23 25  1  0
 15  7  1  4
  3  2  1  0
 11 30  1  4
M  END
> <Source_Id>
C09439

> <Synonyms>
Eupatocunoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatocunoxin

> <Canonical_Smiles>
C[C@H]1O[C@@]1(C)C(=O)OC2C(O)[C@@H]3[C@H](OC(=O)C3=C)\C=C(\C)/[C@H](C\C=C\2/C)OC(=O)C

> <MMDid>
6440

> <Molecular_Formula>
C22H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.17842

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    4.6207  -12.4942    0.0000 C   0  0  2  0  0  0
    5.4524  -12.4661    0.0000 C   0  0  2  0  0  0
    4.3880  -13.2948    0.0000 O   0  0
    4.0822  -11.8554    0.0000 C   0  0
    5.7351  -13.2497    0.0000 C   0  0
    5.9530  -11.8017    0.0000 C   0  0  1  0  0  0
    5.0769  -13.7595    0.0000 C   0  0
    3.2626  -11.9453    0.0000 C   0  0
    6.5278  -13.4826    0.0000 C   0  0
    5.7468  -10.9970    0.0000 C   0  0
    6.7753  -11.7970    0.0000 O   0  0
    5.1016  -14.5901    0.0000 O   0  0
    2.9213  -11.1956    0.0000 C   0  0
    2.8587  -12.6590    0.0000 C   0  0
    4.9894  -10.6619    0.0000 C   0  0
    3.5331  -10.6352    0.0000 C   0  0
    4.2497  -11.0450    0.0000 C   0  0
    4.9662   -9.8369    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  1  1
  7 12  2  0
  8 13  1  0
  8 14  1  0
 10 15  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
  5  7  1  0
 16 17  1  0
M  END
> <Source_Id>
C09440

> <Synonyms>
Eupatolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatolide

> <Canonical_Smiles>
C\C\1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C\C(=C\CC1)\C

> <MMDid>
6441

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 50 56  0  0  1  0            999 V2000
   15.2432  -12.3553    0.0000 C   0  0
   14.5260  -12.7656    0.0000 C   0  0
   15.9536  -12.7656    0.0000 C   0  0  2  0  0  0
   15.2467  -11.5277    0.0000 C   0  0
   14.5294  -13.5898    0.0000 C   0  0
   13.8087  -12.3553    0.0000 C   0  0
   15.9536  -13.5898    0.0000 C   0  0
   16.6742  -12.3622    0.0000 N   0  0
   14.5294  -11.1105    0.0000 C   0  0
   15.9639  -11.1139    0.0000 C   0  0
   15.2398  -14.0036    0.0000 C   0  0
   13.8191  -14.0001    0.0000 C   0  0
   13.8122  -11.5311    0.0000 C   0  0
   13.0880  -12.7656    0.0000 O   0  0
   16.6777  -11.5346    0.0000 C   0  0
   17.3880  -12.7725    0.0000 C   0  0
   15.2363  -14.8242    0.0000 C   0  0
   13.8156  -14.8208    0.0000 C   0  0
   13.0915  -11.1105    0.0000 O   0  0
   14.5260  -15.2311    0.0000 C   0  0
   13.0915  -15.2242    0.0000 O   0  0
   12.3742  -11.5242    0.0000 C   0  0
   14.5260  -16.0518    0.0000 O   0  0
   15.2432  -16.4656    0.0000 C   0  0
   15.9639  -16.0518    0.0000 C   0  0
   15.2363  -17.2932    0.0000 C   0  0
   15.9570  -15.2242    0.0000 C   0  0
   16.6742  -16.4725    0.0000 C   0  0
   15.9536  -17.7105    0.0000 C   0  0
   14.5225  -17.7070    0.0000 O   0  0
   16.6708  -14.8105    0.0000 C   0  0  1  0  0  0
   16.6708  -17.3001    0.0000 C   0  0
   15.9501  -18.5311    0.0000 O   0  0
   13.8053  -17.2932    0.0000 C   0  0
   17.3880  -15.2242    0.0000 C   0  0
   16.6708  -13.9829    0.0000 N   0  0
   15.2329  -18.9449    0.0000 C   0  0
   18.1053  -14.8105    0.0000 C   0  0
   17.3880  -16.0518    0.0000 C   0  0
   17.3880  -13.5691    0.0000 C   0  0
   15.9536  -14.3898    0.0000 C   0  0
   18.8225  -15.2242    0.0000 C   0  0
   18.1053  -13.9863    0.0000 C   0  0
   18.1018  -16.4656    0.0000 C   0  0
   18.8225  -16.0518    0.0000 C   0  0
   18.1018  -17.2898    0.0000 O   0  0
   19.5329  -16.4656    0.0000 O   0  0
   18.8156  -17.7036    0.0000 C   0  0
   20.2501  -16.0484    0.0000 C   0  0
   12.3835  -14.8008    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  1  0
 31 27  1  6
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  1  0
 33 37  1  0
 35 38  2  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 38 42  1  0
 38 43  1  0
 39 44  2  0
 42 45  2  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 20  1  0
 29 32  2  0
 40 43  1  0
 44 45  1  0
 21 50  1  0
M  END
> <Source_Id>
C09441

> <Synonyms>
Fetidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fetidine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4cc(Oc5c(C[C@@H]6N(C)CCc7cc(OC)c(OC)cc67)ccc(OC)c5OC)c(OC)cc4c(c1O)c23

> <MMDid>
6442

> <Molecular_Formula>
C40H46N2O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.325418

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    4.6013  -12.1438    0.0000 O   0  0
    5.3782  -11.6925    0.0000 C   0  0
    6.0837  -12.1022    0.0000 C   0  0
    5.3782  -10.8767    0.0000 O   0  0
    3.3607  -12.3705    0.0000 C   0  0  1  0  0  0
    2.5356  -12.3952    0.0000 C   0  0  2  0  0  0
    3.8451  -11.7120    0.0000 C   0  0  1  0  0  0
    3.6355  -13.1450    0.0000 C   0  0
    2.3027  -13.1859    0.0000 O   0  0
    2.0076  -11.7707    0.0000 C   0  0
    3.6426  -10.9212    0.0000 C   0  0
    2.9854  -13.6483    0.0000 C   0  0
    4.4184  -13.3734    0.0000 C   0  0
    1.1970  -11.8749    0.0000 C   0  0
    2.8925  -10.5926    0.0000 C   0  0
    3.0106  -14.4658    0.0000 O   0  0
    0.7798  -11.1704    0.0000 C   0  0
    0.8022  -12.5878    0.0000 C   0  0
    2.1682  -10.9748    0.0000 C   0  0
    2.8656   -9.7781    0.0000 C   0  0
    1.4498  -10.5755    0.0000 C   0  0
    6.7992  -11.6915    0.0000 C   0  0
    6.0816  -12.9272    0.0000 C   0  0
    6.7951  -13.3415    0.0000 C   0  0
    7.5106  -12.9308    0.0000 O   0  0
    7.5127  -12.1058    0.0000 O   0  0
  5  7  1  0
  5  8  1  1
  6  9  1  6
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
  9 12  1  0
 19 21  1  0
  7  1  1  1
  3 22  1  0
  1  2  1  0
  3 23  2  0
  2  3  1  0
 23 24  1  0
  2  4  2  0
 24 25  1  0
  5  6  1  0
 22 26  1  0
M  END
> <Source_Id>
C09442

> <Synonyms>
Eupatoriopicrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatoriopicrin

> <Canonical_Smiles>
C\C\1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C\C(=C\CC1)\C)OC(=O)\C(=C\CO)\CO

> <MMDid>
6443

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   16.7125  -15.0417    0.0000 O   0  0
   17.4604  -14.5875    0.0000 C   0  0
   18.1707  -15.0042    0.0000 C   0  0
   17.4604  -13.7625    0.0000 O   0  0
   14.0764  -14.6050    0.0000 C   0  0  1  0  0  0
   13.2651  -14.6971    0.0000 C   0  0  1  0  0  0
   14.2549  -13.7999    0.0000 C   0  0  2  0  0  0
   14.6069  -15.2533    0.0000 C   0  0  2  0  0  0
   13.6691  -15.3193    0.0000 O   0  0
   12.9251  -13.9485    0.0000 C   0  0  2  0  0  0
   12.4477  -14.6212    0.0000 O   0  0
   12.8521  -15.4061    0.0000 C   0  0
   14.9991  -13.4256    0.0000 C   0  0  2  0  0  0
   13.5370  -13.3880    0.0000 C   0  0  1  0  0  0
   15.4402  -15.2389    0.0000 C   0  0  1  0  0  0
   14.3638  -16.0511    0.0000 O   0  0
   15.7526  -13.7703    0.0000 C   0  0
   14.9873  -12.6019    0.0000 C   0  0
   15.7060  -13.0047    0.0000 O   0  0
   13.4478  -12.5679    0.0000 O   0  0
   15.9462  -14.5744    0.0000 C   0  0  1  0  0  0
   15.7060  -16.0269    0.0000 C   0  0
   15.0442  -16.5290    0.0000 C   0  0
   16.4961  -16.2697    0.0000 C   0  0
   15.0590  -17.3544    0.0000 O   0  0
   18.8903  -14.5893    0.0000 C   0  0
   18.1686  -15.8333    0.0000 C   0  0
   17.4531  -16.2440    0.0000 C   0  0
  5  6  1  0
  7  5  1  1
  5  8  1  0
  5  9  1  6
  6 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  6
 13 17  1  0
 13 18  1  1
 13 19  1  6
 14 20  1  1
 15 21  1  0
 15 22  1  1
 16 23  1  0
 21  1  1  1
 22 24  2  0
 23 25  2  0
 10 11  1  6
 10 14  1  0
 17 21  1  0
 18 19  1  0
 22 23  1  0
  3 26  1  0
  2  3  1  0
  3 27  2  0
  1  2  1  0
 27 28  1  0
  2  4  2  0
M  END
> <Source_Id>
C09443

> <Synonyms>
Eupatoroxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatoroxin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@H](O)[C@H]4O[C@@]4(C)[C@]3(O)[C@H]5OC(=O)C(=C)[C@H]15

> <MMDid>
6444

> <Molecular_Formula>
C20H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.14712

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    8.4549  -12.6451    0.0000 C   0  0  1  0  0  0
    7.7411  -12.2279    0.0000 C   0  0
    7.7824  -13.1348    0.0000 C   0  0  2  0  0  0
    9.1307  -13.1348    0.0000 C   0  0
    9.1790  -12.2348    0.0000 N   0  0
    7.7445  -11.3969    0.0000 C   0  0
    7.0342  -12.6451    0.0000 C   0  0
    8.0445  -13.9210    0.0000 C   0  0
    7.0652  -13.1701    0.0000 O   0  0
    8.8721  -13.9176    0.0000 C   0  0
    9.1824  -11.4038    0.0000 C   0  0
    9.8928  -12.6486    0.0000 C   0  0
    7.0342  -10.9865    0.0000 C   0  0
    8.4652  -10.9900    0.0000 C   0  0
    6.3135  -12.2279    0.0000 C   0  0
    7.6273  -14.6383    0.0000 C   0  0
    9.2859  -14.6348    0.0000 C   0  0
    6.3135  -11.3969    0.0000 C   0  0
    5.5928  -12.6383    0.0000 O   0  0
    8.0514  -15.3589    0.0000 C   0  0
    6.8135  -14.8176    0.0000 O   0  0
    8.8721  -15.3555    0.0000 C   0  0
    5.5962  -10.9865    0.0000 O   0  0
    4.8721  -12.2245    0.0000 C   0  0
    7.4928  -15.9796    0.0000 O   0  0
    6.7307  -15.6451    0.0000 C   0  0
    4.8790  -11.3934    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
 10 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
  8 10  2  0
 11 14  1  0
 15 18  1  0
 20 22  1  0
 25 26  1  0
M  END
> <Source_Id>
C09444

> <Synonyms>
Fumaricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fumaricine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@]3(Cc4ccc5OCOc5c4[C@@H]3O)c2cc1OC

> <MMDid>
6445

> <Molecular_Formula>
C21H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.157624

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
    6.5711   -5.6829    0.0000 C   0  0
    6.5780   -4.8553    0.0000 C   0  0
    5.8642   -6.1001    0.0000 C   0  0
    7.2884   -6.1036    0.0000 C   0  0  1  0  0  0
    5.8642   -4.4415    0.0000 C   0  0
    7.2953   -4.4449    0.0000 C   0  0
    5.1435   -5.6829    0.0000 C   0  0
    8.0091   -5.6898    0.0000 N   0  0
    7.2815   -6.9311    0.0000 C   0  0
    5.1435   -4.8553    0.0000 C   0  0
    5.8573   -3.6139    0.0000 O   0  0
    8.0125   -4.8622    0.0000 C   0  0
    4.4263   -6.1001    0.0000 O   0  0
    8.7228   -6.1036    0.0000 C   0  0
    4.4263   -4.4415    0.0000 O   0  0
    3.7090   -5.6829    0.0000 C   0  0
    3.7090   -4.8518    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 16  1  0
 15 17  1  0
  7 10  1  0
  8 12  1  0
M  END
> <Source_Id>
C09445

> <Synonyms>
Gigantine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gigantine

> <Canonical_Smiles>
COc1cc2[C@H](C)N(C)CCc2c(O)c1OC

> <MMDid>
6446

> <Molecular_Formula>
C13H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.136494

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    8.1233  -11.2764    0.0000 C   0  0
    8.8336  -10.8626    0.0000 C   0  0
    8.1267  -12.1005    0.0000 C   0  0
    7.4026  -10.8626    0.0000 C   0  0
    9.5474  -11.2764    0.0000 C   0  0  2  0  0  0
    8.8371  -10.0316    0.0000 C   0  0
    8.8302  -12.5109    0.0000 C   0  0
    7.4129  -12.5074    0.0000 C   0  0
    7.4026  -10.0316    0.0000 C   0  0
    6.6888  -11.2799    0.0000 O   0  0
    9.5440  -12.1005    0.0000 C   0  0
   10.2716  -10.8695    0.0000 N   0  0
    8.1233   -9.6212    0.0000 C   0  0
    9.5578   -9.6247    0.0000 C   0  0
    8.8302  -13.3281    0.0000 C   0  0
    7.4129  -13.3281    0.0000 C   0  0
    6.6819   -9.6212    0.0000 O   0  0
    5.9716  -10.8626    0.0000 C   0  0
   10.2750  -10.0385    0.0000 C   0  0
   10.9819  -11.2833    0.0000 C   0  0
    8.1233  -13.7385    0.0000 C   0  0
    6.6888  -13.7316    0.0000 O   0  0
    5.9612  -10.0281    0.0000 C   0  0
    8.1164  -14.5661    0.0000 O   0  0
    5.9750  -13.3109    0.0000 C   0  0
    7.3985  -14.9727    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  1  0
 21 24  1  0
 22 25  1  0
  7 11  1  0
  9 13  1  0
 14 19  1  0
 16 21  1  0
 24 26  1  0
M  END
> <Source_Id>
C09446

> <Synonyms>
Glaucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaucine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c2cc1OC)c34

> <MMDid>
6447

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    4.9958  -12.1334    0.0000 O   0  0
    5.7478  -11.6834    0.0000 C   0  0
    6.4581  -12.0917    0.0000 C   0  0
    5.7478  -10.8625    0.0000 O   0  0
    2.3824  -11.7717    0.0000 C   0  0  1  0  0  0
    1.5651  -11.8532    0.0000 C   0  0  1  0  0  0
    2.5582  -10.9682    0.0000 C   0  0  2  0  0  0
    2.9023  -12.4127    0.0000 C   0  0  2  0  0  0
    1.9578  -12.4716    0.0000 O   0  0
    1.2311  -11.1013    0.0000 C   0  0  2  0  0  0
    0.7485  -11.7620    0.0000 O   0  0
    0.9726  -12.4240    0.0000 C   0  0
    3.2960  -10.6017    0.0000 C   0  0  1  0  0  0
    1.8477  -10.5549    0.0000 C   0  0  1  0  0  0
    3.7278  -12.4046    0.0000 C   0  0  1  0  0  0
    2.6562  -13.1996    0.0000 O   0  0
    4.0443  -10.9412    0.0000 C   0  0
    3.3026   -9.7850    0.0000 C   0  0
    4.0130  -10.1984    0.0000 O   0  0
    1.7645   -9.7405    0.0000 O   0  0
    4.2352  -11.7480    0.0000 C   0  0  1  0  0  0
    3.9943  -13.1884    0.0000 C   0  0
    3.3304  -13.6797    0.0000 C   0  0
    4.7753  -13.4309    0.0000 C   0  0
    3.3391  -14.4976    0.0000 O   0  0
    7.1684  -11.6833    0.0000 C   0  0
    6.4581  -12.9125    0.0000 C   0  0
    5.7478  -13.3250    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  7  5  1  1
  5  8  1  0
  5  9  1  6
  6 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  6
 13 17  1  0
 13 18  1  6
 13 19  1  1
 14 20  1  1
 15 21  1  0
 15 22  1  1
 16 23  1  0
 21  1  1  1
 22 24  2  0
 23 25  2  0
 10 11  1  6
 10 14  1  0
 17 21  1  0
 18 19  1  0
 22 23  1  0
  3 26  1  0
  1  2  1  0
  3 27  2  0
  2  4  2  0
 27 28  1  0
M  END
> <Source_Id>
C09447

> <Synonyms>
10-epi-Eupatoroxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-epi-Eupatoroxin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]3[C@H](O)[C@H]4O[C@@]4(C)[C@]3(O)[C@H]5OC(=O)C(=C)[C@H]15

> <MMDid>
6448

> <Molecular_Formula>
C20H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.14712

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    4.9342  -12.2472    0.0000 O   0  0
    5.7278  -11.7931    0.0000 C   0  0
    6.4381  -12.2056    0.0000 C   0  0
    5.7278  -10.9722    0.0000 O   0  0
    2.3827  -11.7641    0.0000 C   0  0  2  0  0  0
    1.5662  -11.8323    0.0000 C   0  0  1  0  0  0
    2.8841  -12.4215    0.0000 C   0  0  2  0  0  0
    2.5775  -10.9684    0.0000 C   0  0  1  0  0  0
    1.9444  -12.4596    0.0000 O   0  0
    1.2465  -11.0751    0.0000 C   0  0  2  0  0  0
    0.7507  -11.7348    0.0000 O   0  0
    0.9666  -12.3954    0.0000 C   0  0
    3.7137  -12.4305    0.0000 C   0  0  1  0  0  0
    2.6233  -13.2064    0.0000 O   0  0
    1.8742  -10.5430    0.0000 C   0  0  1  0  0  0
    3.3269  -10.6196    0.0000 C   0  0
    4.2335  -11.7870    0.0000 C   0  0  1  0  0  0
    3.9608  -13.2198    0.0000 C   0  0
    3.2866  -13.6963    0.0000 C   0  0
    1.8079   -9.7236    0.0000 O   0  0
    4.0624  -10.9798    0.0000 C   0  0
    3.3333   -9.8007    0.0000 C   0  0
    4.7397  -13.4771    0.0000 C   0  0
    3.2783  -14.5182    0.0000 O   0  0
    7.1536  -11.7949    0.0000 C   0  0
    6.4360  -13.0306    0.0000 C   0  0
    5.7205  -13.4412    0.0000 C   0  0
  2  4  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  6
  6 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  6
  8 15  1  0
  8 16  1  1
 13 17  1  0
 13 18  1  1
 14 19  1  0
 15 20  1  1
 16 21  1  0
 16 22  2  0
 17  1  1  1
 18 23  2  0
 19 24  2  0
 10 11  1  6
 10 15  1  0
 17 21  1  0
 18 19  1  0
  3 25  1  0
  2  3  1  0
  3 26  2  0
  1  2  1  0
 26 27  1  0
M  END
> <Source_Id>
C09448

> <Synonyms>
Eupatundin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatundin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6449

> <Molecular_Formula>
C20H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.152205

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    4.8958  -12.3917    0.0000 O   0  0
    5.7311  -11.9375    0.0000 C   0  0
    6.4414  -12.3500    0.0000 C   0  0
    5.7311  -11.1167    0.0000 O   0  0
    2.3879  -11.9415    0.0000 C   0  0  2  0  0  0
    1.5753  -12.0209    0.0000 C   0  0  1  0  0  0
    2.8999  -12.5906    0.0000 C   0  0  2  0  0  0
    2.5764  -11.1453    0.0000 C   0  0
    1.2438  -11.2657    0.0000 C   0  0  2  0  0  0
    0.7587  -11.9330    0.0000 O   0  0
    0.9822  -12.5869    0.0000 C   0  0
    3.7267  -12.5881    0.0000 C   0  0  1  0  0  0
    2.6483  -13.3825    0.0000 O   0  0
    1.8681  -10.7282    0.0000 C   0  0
    3.3186  -10.7860    0.0000 C   0  0
    4.2436  -11.9415    0.0000 C   0  0  1  0  0  0
    3.9859  -13.3804    0.0000 C   0  0
    3.3174  -13.8646    0.0000 C   0  0
    4.0613  -11.1394    0.0000 C   0  0
    3.3184   -9.9688    0.0000 C   0  0
    4.7679  -13.6285    0.0000 C   0  0
    3.3188  -14.6866    0.0000 O   0  0
    4.0318   -9.5597    0.0000 O   0  0
    7.1569  -11.9393    0.0000 C   0  0
    6.4393  -13.1750    0.0000 C   0  0
    5.7238  -13.5857    0.0000 C   0  0
  2  4  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  6
  8 14  1  0
  8 15  2  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 15 19  1  0
 15 20  1  0
 16  1  1  1
 17 21  2  0
 18 22  2  0
 20 23  1  0
  9 10  1  6
  9 14  1  0
 16 19  1  0
 17 18  1  0
  3 24  1  0
  2  3  1  0
  3 25  2  0
  1  2  1  0
 25 26  1  0
M  END
> <Source_Id>
C09449

> <Synonyms>
Euponin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euponin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CC(=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]4OC(=O)C(=C)[C@H]14)CO

> <MMDid>
6450

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.8165  -12.6624    0.0000 C   0  0
    4.8234  -11.0172    0.0000 C   0  0
    4.1026  -12.2430    0.0000 C   0  0  2  0  0  0
    4.1060  -11.4221    0.0000 C   0  0  2  0  0  0
    3.3997  -12.6589    0.0000 C   0  0
    3.3997  -11.0138    0.0000 C   0  0
    4.0991  -10.6013    0.0000 C   0  0
    2.6865  -12.2430    0.0000 C   0  0
    3.4031  -13.4797    0.0000 C   0  0
    2.6865  -11.4221    0.0000 C   0  0
    1.9767  -12.6589    0.0000 O   0  0
    5.5297  -11.4255    0.0000 C   0  0  2  0  0  0
    5.5320  -12.2498    0.0000 C   0  0  1  0  0  0
    6.3178  -12.5042    0.0000 C   0  0  1  0  0  0
    6.8005  -11.8361    0.0000 C   0  0
    6.3139  -11.1708    0.0000 O   0  0
    7.6463  -11.8336    0.0000 O   0  0
    6.9917  -12.9589    0.0000 C   0  0
    6.3080  -13.4287    0.0000 O   0  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
  3  4  1  0
  8 10  1  0
 13  1  1  1
 12  2  1  1
  3  1  1  1
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  3  5  1  0
 15 17  2  0
  4  6  1  0
 14 18  1  1
  4  7  1  1
 14 19  1  6
M  END
> <Source_Id>
C09450

> <Synonyms>
Farinosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Farinosin

> <Canonical_Smiles>
C[C@@]1(O)[C@H]2C[C@H]3C(=C)C(=O)C=C[C@]3(C)C[C@H]2OC1=O

> <MMDid>
6451

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   -0.1655    0.0897    0.0000 C   0  0  1  0  0  0
    0.5517    0.5103    0.0000 C   0  0  1  0  0  0
   -0.9414    0.3862    0.0000 C   0  0  1  0  0  0
   -0.1724   -0.7310    0.0000 O   0  0
    0.6655    1.3379    0.0000 C   0  0  1  0  0  0
    1.3069    0.1483    0.0000 C   0  0  1  0  0  0
   -1.1931    1.1759    0.0000 C   0  0  2  0  0  0
   -1.6103   -0.0966    0.0000 C   0  0
   -0.9517   -0.4345    0.0000 C   0  0
    0.2414   -1.4448    0.0000 C   0  0
    0.0931    1.9448    0.0000 C   0  0  1  0  0  0
    1.4862    1.4897    0.0000 O   0  0
    1.8828    0.7552    0.0000 C   0  0
    1.4552   -0.6621    0.0000 C   0  0
   -0.7310    1.8690    0.0000 C   0  0  1  0  0  0
   -2.0207    1.1759    0.0000 C   0  0
   -2.2759    0.3897    0.0000 C   0  0
   -1.6103   -0.9207    0.0000 O   0  0
   -0.1690   -2.1552    0.0000 C   0  0
    1.0655   -1.4414    0.0000 O   0  0
    0.3862    2.7138    0.0000 O   0  0
    2.7034    0.6448    0.0000 O   0  0
   -1.1552    2.5759    0.0000 C   0  0
    0.2448   -2.8690    0.0000 C   0  0
   -0.1621   -3.5828    0.0000 C   0  0
    1.0690   -2.8690    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  1  1
 13 22  2  0
 15 23  1  6
 19 24  2  0
 24 25  1  0
 24 26  1  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C09451

> <Synonyms>
Fastigilin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fastigilin B

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H](OC(=O)C=C(C)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6452

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   -0.1483    0.0897    0.0000 C   0  0  1  0  0  0
    0.5552    0.5345    0.0000 C   0  0  1  0  0  0
   -0.9345    0.3655    0.0000 C   0  0  1  0  0  0
   -0.1552   -0.7345    0.0000 O   0  0
    0.6483    1.3586    0.0000 C   0  0  1  0  0  0
    1.3138    0.1931    0.0000 C   0  0
   -1.2034    1.1448    0.0000 C   0  0  2  0  0  0
   -1.5931   -0.1310    0.0000 C   0  0
   -0.9414   -0.4586    0.0000 C   0  0
    0.2586   -1.4483    0.0000 C   0  0
    0.0621    1.9483    0.0000 C   0  0  1  0  0  0
    1.4621    1.5310    0.0000 O   0  0
    1.8724    0.8069    0.0000 C   0  0
    1.4828   -0.6172    0.0000 C   0  0
   -0.7621    1.8517    0.0000 C   0  0  1  0  0  0
   -2.0310    1.1310    0.0000 C   0  0
   -2.2724    0.3414    0.0000 C   0  0
   -1.5793   -0.9586    0.0000 O   0  0
   -0.1483   -2.1586    0.0000 C   0  0
    1.0828   -1.4448    0.0000 O   0  0
    0.3345    2.7276    0.0000 O   0  0
    2.6931    0.7172    0.0000 O   0  0
   -1.2034    2.5483    0.0000 C   0  0
    0.2621   -2.8724    0.0000 C   0  0
   -0.1448   -3.5862    0.0000 C   0  0
    1.0897   -2.8724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  1  1
 13 22  2  0
 15 23  1  6
 19 24  2  0
 24 25  1  0
 24 26  1  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C09452

> <Synonyms>
Fastigilin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fastigilin C

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C=C(C)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6453

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   15.4341  -15.3411    0.0000 C   0  0  1  0  0  0
   15.5940  -14.5238    0.0000 C   0  0  1  0  0  0
   15.9780  -15.9803    0.0000 C   0  0
   14.6065  -15.4370    0.0000 C   0  0  2  0  0  0
   16.3377  -14.1423    0.0000 C   0  0
   14.8665  -14.1215    0.0000 C   0  0  2  0  0  0
   16.8144  -15.9528    0.0000 C   0  0  1  0  0  0
   14.2627  -14.6829    0.0000 C   0  0
   14.2732  -16.1514    0.0000 C   0  0
   13.8890  -15.5158    0.0000 O   0  0
   17.1013  -14.4739    0.0000 C   0  0
   16.3097  -13.3137    0.0000 C   0  0
   14.8523  -13.2968    0.0000 O   0  0
   17.3079  -15.2811    0.0000 C   0  0  1  0  0  0
   17.2965  -16.6307    0.0000 C   0  0
   18.0983  -15.5445    0.0000 O   0  0
   18.0919  -16.3776    0.0000 C   0  0
   17.0347  -17.4180    0.0000 C   0  0
   18.7577  -16.8719    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
  4 10  1  6
  5 11  1  0
  5 12  2  0
  6 13  1  6
  7 14  1  0
  7 15  1  0
 14 16  1  1
 15 17  1  0
 15 18  2  0
 17 19  2  0
  6  8  1  0
 11 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09453

> <Synonyms>
Florilenalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Florilenalin

> <Canonical_Smiles>
C[C@@]1(O)C[C@H](O)[C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C

> <MMDid>
6454

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    0.1276   -0.3931    0.0000 C   0  0  1  0  0  0
   -0.5655    0.0103    0.0000 C   0  0
    0.8241    0.0069    0.0000 C   0  0  1  0  0  0
    0.1276   -1.1931    0.0000 O   0  0
   -0.5621    0.8103    0.0000 C   0  0  1  0  0  0
   -1.2517   -0.3897    0.0000 C   0  0
    0.8241    0.8069    0.0000 C   0  0
    1.5138   -0.3931    0.0000 C   0  0
    1.5138   -1.1931    0.0000 C   0  0
    0.1345    1.2103    0.0000 C   0  0
   -1.2517    1.2103    0.0000 C   0  0
   -0.5690    1.6103    0.0000 C   0  0
   -1.9483    0.0103    0.0000 C   0  0
   -1.2517   -1.1897    0.0000 C   0  0
    2.2069    0.0069    0.0000 C   0  0
    2.0793   -1.7586    0.0000 O   0  0
   -1.9483    0.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  0
  8 15  2  0
  9 16  2  0
 11 17  1  0
  7 10  1  0
  8  9  1  0
 13 17  1  0
M  END
> <Source_Id>
C09454

> <Synonyms>
Frullanolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Frullanolide

> <Canonical_Smiles>
CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)CCC1

> <MMDid>
6455

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    4.7592  -11.5451    0.0000 C   0  0  2  0  0  0
    4.5956  -12.3531    0.0000 C   0  0  1  0  0  0
    4.0374  -11.1400    0.0000 C   0  0  2  0  0  0
    5.4918  -11.1642    0.0000 C   0  0
    5.1319  -12.9851    0.0000 C   0  0
    3.7744  -12.4498    0.0000 C   0  0  2  0  0  0
    3.4299  -11.7027    0.0000 C   0  0
    3.9437  -10.3205    0.0000 O   0  0
    6.2481  -11.4973    0.0000 C   0  0
    5.4649  -10.3399    0.0000 C   0  0
    5.9591  -12.9599    0.0000 C   0  0  1  0  0  0
    3.4313  -13.2225    0.0000 C   0  0
    2.8890  -12.6401    0.0000 O   0  0
    3.1186  -10.3149    0.0000 C   0  0
    6.4545  -12.2952    0.0000 C   0  0  1  0  0  0
    6.4383  -13.6342    0.0000 C   0  0
    2.7135   -9.5962    0.0000 C   0  0
    2.7005  -11.0251    0.0000 O   0  0
    7.2385  -12.5608    0.0000 O   0  0
    7.2281  -13.3871    0.0000 C   0  0
    6.1727  -14.4183    0.0000 C   0  0
    7.8899  -13.8807    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
 11  5  1  1
  6 12  1  1
  6 13  1  6
  8 14  1  0
 15  9  1  6
 11 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 20 22  2  0
  6  7  1  0
 11 15  1  0
 19 20  1  0
M  END
> <Source_Id>
C09455

> <Synonyms>
Gaillardin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gaillardin

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](OC(=O)C3=C)C=C(C)[C@@H]12

> <MMDid>
6456

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.1819  -12.0052    0.0000 C   0  0
    4.3842  -11.2026    0.0000 C   0  0  1  0  0  0
    4.6870  -12.6640    0.0000 C   0  0  2  0  0  0
    3.3651  -12.0509    0.0000 C   0  0
    5.1433  -10.8549    0.0000 C   0  0  2  0  0  0
    3.6862  -10.7644    0.0000 C   0  0
    5.5217  -12.6866    0.0000 C   0  0  1  0  0  0
    4.2449  -13.3555    0.0000 O   0  0
    3.0594  -11.2899    0.0000 C   0  0
    2.9210  -12.7453    0.0000 C   0  0
    5.8849  -11.2308    0.0000 C   0  0
    5.1568  -10.0348    0.0000 C   0  0
    6.0491  -12.0411    0.0000 C   0  0  1  0  0  0
    5.9732  -13.3850    0.0000 C   0  0  1  0  0  0
    2.2616  -11.0865    0.0000 O   0  0
    6.8244  -12.3445    0.0000 O   0  0
    6.7787  -13.1769    0.0000 C   0  0
    5.6724  -14.1497    0.0000 C   0  0
    7.4126  -13.6969    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  3  8  1  6
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  7 14  1  0
  9 15  2  0
 13 16  1  1
 14 17  1  0
 14 18  1  1
 17 19  2  0
  6  9  1  0
 11 13  1  0
 16 17  1  0
M  END
> <Source_Id>
C09456

> <Synonyms>
Geigerin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geigerin

> <Canonical_Smiles>
C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H](O)C3=C(C)C(=O)C[C@H]13

> <MMDid>
6457

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   17.6540  -14.6999    0.0000 C   0  0  2  0  0  0
   17.3954  -13.9102    0.0000 C   0  0
   18.4816  -14.6999    0.0000 C   0  0
   16.8230  -14.6930    0.0000 C   0  0
   18.0609  -15.4206    0.0000 C   0  0
   18.0643  -13.4240    0.0000 C   0  0
   16.5919  -13.4964    0.0000 C   0  0
   18.7402  -13.9102    0.0000 C   0  0  2  0  0  0
   16.4057  -15.4102    0.0000 C   0  0
   17.6471  -16.1378    0.0000 C   0  0
   18.0230  -12.6689    0.0000 C   0  0
   16.5919  -12.6689    0.0000 C   0  0
   15.8712  -13.9068    0.0000 O   0  0
   19.4574  -13.5033    0.0000 N   0  0
   16.8161  -16.1309    0.0000 C   0  0
   17.3092  -12.2516    0.0000 C   0  0
   18.7436  -12.2551    0.0000 C   0  0
   15.8747  -12.2516    0.0000 O   0  0
   19.4609  -12.6757    0.0000 C   0  0
   20.1712  -13.9137    0.0000 C   0  0
   16.3954  -16.8447    0.0000 O   0  0
   15.1574  -12.6654    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  8  3  1  6
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  1  0
 15 21  2  0
 18 22  1  0
  6  8  1  0
 10 15  1  0
 12 16  2  0
 17 19  1  0
M  END
> <Source_Id>
C09457

> <Synonyms>
Glaziovine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaziovine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3CC4(C=CC(=O)C=C4)c(c1O)c23

> <MMDid>
6458

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   -0.0862    2.1586    0.0000 C   0  0
    0.5966    1.7655    0.0000 C   0  0
   -0.7724    1.7655    0.0000 C   0  0  1  0  0  0
   -0.0828    2.9379    0.0000 C   0  0
   -0.1931   -0.1276    0.0000 O   0  0
    1.2724    2.1586    0.0000 C   0  0
   -0.7759    0.9897    0.0000 C   0  0
   -1.4345    2.1655    0.0000 N   0  0
    0.5966    3.3310    0.0000 C   0  0
   -0.7517    3.3345    0.0000 C   0  0
    0.5034   -0.4828    0.0000 C   0  0
    1.2724    2.9379    0.0000 C   0  0
    1.9483    1.7655    0.0000 O   0  0
   -2.1103    0.9966    0.0000 C   0  0
   -1.4172    2.9379    0.0000 C   0  0
   -2.1103    1.7862    0.0000 C   0  0
    0.5414   -1.2690    0.0000 C   0  0
    1.1586   -0.0586    0.0000 C   0  0
    1.9483    3.3310    0.0000 O   0  0
    2.6172    2.1586    0.0000 C   0  0
   -1.4379    0.6000    0.0000 C   0  0
   -2.7897    0.6069    0.0000 C   0  0
    1.2379   -1.6207    0.0000 C   0  0
    1.8586   -0.4172    0.0000 C   0  0
    1.1207    0.7241    0.0000 O   0  0
   -1.4379   -0.1793    0.0000 C   0  0
   -2.7931   -0.1759    0.0000 C   0  0
    1.2793   -2.3966    0.0000 C   0  0  2  0  0  0
    1.8966   -1.1931    0.0000 C   0  0
    1.7759    1.1448    0.0000 C   0  0
   -2.1172   -0.5690    0.0000 C   0  0
    0.6207   -2.8276    0.0000 C   0  0
    1.9759   -2.7483    0.0000 N   0  0
    2.5931   -1.5414    0.0000 C   0  0
   -2.1172   -1.3345    0.0000 O   0  0
   -0.0724   -2.4724    0.0000 C   0  0
    2.6207   -2.3172    0.0000 C   0  0
    1.9724   -3.5241    0.0000 C   0  0
   -0.7724   -1.3172    0.0000 C   0  0
   -0.0862   -1.6931    0.0000 C   0  0
   -0.7345   -2.8793    0.0000 C   0  0
   -1.4379   -1.7241    0.0000 C   0  0
   -1.4207   -2.5069    0.0000 C   0  0
   -2.2207   -1.7172    0.0000 O   0  0
   -2.2241   -2.4966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  2  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 14 22  1  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 21 26  1  0
 22 27  2  0
 23 28  1  0
 23 29  2  0
 25 30  1  0
 26 31  2  0
 28 32  1  1
 28 33  1  0
 29 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 33 38  1  0
 35 39  1  0
 36 40  2  0
 36 41  1  0
 39 42  2  0
 41 43  2  0
 42 44  1  0
 44 45  1  0
  9 12  2  0
 10 15  1  0
 24 29  1  0
 27 31  1  0
 34 37  1  0
 39 40  1  0
 42 43  1  0
M  END
> <Source_Id>
C09458

> <Synonyms>
Gyrocarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gyrocarpine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(O)cc6CCN(C)[C@H](Cc7ccc(Oc1c2)cc7)c56)cc34

> <MMDid>
6459

> <Molecular_Formula>
C37H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.288638

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    7.1016  -12.8799    0.0000 C   0  0  2  0  0  0
    7.7746  -13.2742    0.0000 C   0  0  1  0  0  0
    7.0982  -12.0931    0.0000 C   0  0
    6.4148  -13.2639    0.0000 C   0  0
    7.7746  -12.4779    0.0000 C   0  0
    8.4579  -12.8867    0.0000 C   0  0
    7.7711  -14.0611    0.0000 C   0  0
    7.7780  -11.7056    0.0000 C   0  0
    6.4148  -11.7056    0.0000 C   0  0
    6.4113  -14.0508    0.0000 C   0  0
    9.1344  -12.4917    0.0000 C   0  0
    8.4613  -12.0966    0.0000 C   0  0
    9.1413  -13.2811    0.0000 N   0  0
    7.0878  -14.4452    0.0000 C   0  0
    8.4613  -14.4520    0.0000 O   0  0
    7.7780  -10.9161    0.0000 C   0  0
    6.4148  -10.9161    0.0000 C   0  0
    5.7177  -12.1034    0.0000 O   0  0
    5.7246  -14.4417    0.0000 O   0  0
    7.0844  -15.2380    0.0000 O   0  0
    7.1016  -10.5210    0.0000 C   0  0
    5.7315  -10.5210    0.0000 O   0  0
    5.0247  -11.7022    0.0000 C   0  0
    7.7780  -15.6435    0.0000 C   0  0
    5.0482  -10.9161    0.0000 C   0  0
    9.8292  -12.8750    0.0000 C   0  0
    8.4655  -15.2561    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 14 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
  8 12  1  0
 10 14  1  0
 11 13  1  0
 17 21  1  0
  2 13  1  6
 13 26  1  0
  1  2  1  0
 15 27  1  0
M  END
> <Source_Id>
C09459

> <Synonyms>
Hasubanonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hasubanonine

> <Canonical_Smiles>
COC1=C(OC)[C@]23CCc4ccc(OC)c(OC)c4[C@]2(CCN3C)CC1=O

> <MMDid>
6460

> <Molecular_Formula>
C21H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.188924

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.7172    0.4172    0.0000 C   0  0
    0.7138   -0.4138    0.0000 C   0  0
    0.0000    0.8276    0.0000 C   0  0
    1.4379    0.8276    0.0000 C   0  0
    0.0000   -0.8276    0.0000 C   0  0
    1.4310   -0.8310    0.0000 C   0  0
   -0.7172    0.4172    0.0000 C   0  0
    2.1552    0.4103    0.0000 C   0  0
   -0.7172   -0.4138    0.0000 C   0  0
    2.1517   -0.4172    0.0000 N   0  0
   -1.4345    0.8276    0.0000 O   0  0
   -1.4345   -0.8276    0.0000 O   0  0
   -2.1517    0.4172    0.0000 C   0  0
   -2.1517   -0.4138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09460

> <Synonyms>
Heliamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heliamine

> <Canonical_Smiles>
COc1cc2CCNCc2cc1OC

> <MMDid>
6461

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910582D

 48 54  0  0  1  0            999 V2000
   17.7106  -13.2781    0.0000 C   0  0
   18.4065  -13.6830    0.0000 C   0  0
   17.7140  -12.4711    0.0000 C   0  0
   17.0042  -13.6830    0.0000 C   0  0  2  0  0  0
   19.1101  -13.2781    0.0000 C   0  0
   17.5926  -15.6364    0.0000 O   0  0
   18.4065  -12.0690    0.0000 C   0  0
   17.0214  -12.0655    0.0000 C   0  0
   16.9973  -14.4832    0.0000 C   0  0
   16.3185  -13.2670    0.0000 N   0  0
   19.1101  -12.4711    0.0000 C   0  0
   19.8060  -13.6830    0.0000 O   0  0
   18.3134  -16.0034    0.0000 C   0  0
   18.4030  -11.2653    0.0000 O   0  0
   16.3358  -12.4711    0.0000 C   0  0
   15.6150  -14.4728    0.0000 C   0  0
   15.6150  -13.6623    0.0000 C   0  0
   19.8060  -12.0690    0.0000 O   0  0
   20.4951  -13.2781    0.0000 C   0  0
   18.3547  -16.8105    0.0000 C   0  0
   18.9887  -15.5599    0.0000 C   0  0
   19.0998  -10.8742    0.0000 C   0  0
   14.9155  -14.8742    0.0000 C   0  0
   20.4986  -12.4711    0.0000 C   0  0
   19.0714  -17.1705    0.0000 C   0  0
   19.7088  -15.9345    0.0000 C   0  0
   18.9542  -14.7528    0.0000 O   0  0
   14.9121  -15.6847    0.0000 C   0  0
   16.3151  -15.6882    0.0000 C   0  0
   19.7468  -16.7304    0.0000 C   0  0
   19.1170  -17.9776    0.0000 C   0  0  2  0  0  0
   19.6295  -14.3204    0.0000 C   0  0
   15.6081  -16.0903    0.0000 C   0  0
   14.2196  -16.0834    0.0000 O   0  0
   20.4641  -17.0912    0.0000 C   0  0
   18.4417  -18.4177    0.0000 C   0  0
   19.8336  -18.3376    0.0000 N   0  0
   20.4986  -17.8906    0.0000 C   0  0
   17.7243  -18.0500    0.0000 C   0  0
   19.8267  -19.1377    0.0000 C   0  0
   17.0042  -16.8587    0.0000 C   0  0
   17.7106  -17.2436    0.0000 C   0  0
   17.0387  -18.4728    0.0000 C   0  0
   16.3151  -17.2781    0.0000 C   0  0
   16.3323  -18.0886    0.0000 C   0  0
   16.3022  -14.8752    0.0000 C   0  0
   15.5712  -16.8684    0.0000 O   0  0
   14.2161  -16.8785    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  2  0
 13 21  1  0
 14 22  1  0
 16 23  1  0
 16 46  2  0
 18 24  1  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 23 28  2  0
 46 29  1  0
 25 30  2  0
 25 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 30 35  1  0
 31 36  1  1
 31 37  1  0
 33 47  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 39 42  2  0
 39 43  1  0
 41 44  2  0
 43 45  2  0
  7 11  2  0
 10 15  1  0
 26 30  1  0
 29 33  2  0
 37 38  1  0
 41 42  1  0
 44 45  1  0
  9 46  1  0
  1  2  1  0
 44 47  1  0
 34 48  1  0
M  END
> <Source_Id>
C09461

> <Synonyms>
Hernandezine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hernandezine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34

> <MMDid>
6462

> <Molecular_Formula>
C39H44N2O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.314853

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   10.4897  -11.7504    0.0000 C   0  0  2  0  0  0
    9.7042  -12.0056    0.0000 C   0  0
   10.5000  -10.9305    0.0000 C   0  0  1  0  0  0
   10.9751  -12.4186    0.0000 O   0  0
    9.7008  -12.8324    0.0000 C   0  0
    8.9904  -11.5884    0.0000 C   0  0
    9.7828  -10.5139    0.0000 C   0  0
   11.2165  -10.5208    0.0000 N   0  0
   10.4862  -13.0870    0.0000 C   0  0
    8.9904  -13.2387    0.0000 C   0  0
    8.2738  -12.0056    0.0000 C   0  0
    9.7862   -9.6905    0.0000 C   0  0
    9.0766  -10.9270    0.0000 C   0  0
   11.2199   -9.6940    0.0000 C   0  0
   11.9262  -10.9305    0.0000 C   0  0
    8.2738  -12.8290    0.0000 C   0  0
    8.9904  -14.0552    0.0000 O   0  0
    9.0766   -9.2767    0.0000 C   0  0
   10.5069   -9.2802    0.0000 C   0  0
    8.3635  -10.5139    0.0000 C   0  0
    7.5608  -13.2352    0.0000 O   0  0
    8.2738  -14.4690    0.0000 C   0  0
    8.3635   -9.6871    0.0000 C   0  0
    7.5746  -10.7650    0.0000 O   0  0
    7.5780   -9.4284    0.0000 O   0  0
    7.0926  -10.0967    0.0000 C   0  0
    7.5575  -14.0560    0.0000 C   0  0
   10.7343  -13.8725    0.0000 O   0  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  2  0
 10 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
  5  9  1  0
 11 16  1  0
 14 19  1  0
 20 23  1  0
 25 26  1  0
 21 27  1  0
  1  2  1  0
  9 28  2  0
M  END
> <Source_Id>
C09462

> <Synonyms>
(-)-alpha-Hydrastine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-alpha-Hydrastine

> <Canonical_Smiles>
COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34

> <MMDid>
6463

> <Molecular_Formula>
C21H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.136889

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   17.2452  -11.2911    0.0000 O   0  0
   18.0702  -11.2911    0.0000 C   0  0
   18.4827  -12.0056    0.0000 O   0  0
   18.4827  -10.5766    0.0000 C   0  0
   14.8337  -13.9435    0.0000 C   0  0  1  0  0  0
   15.6660  -13.9385    0.0000 C   0  0
   14.3117  -13.2953    0.0000 C   0  0  2  0  0  0
   14.5774  -14.7365    0.0000 O   0  0
   16.1821  -13.2928    0.0000 C   0  0  2  0  0  0
   15.9243  -14.7303    0.0000 C   0  0
   14.4963  -12.4827    0.0000 C   0  0  2  0  0  0
   13.7027  -12.7368    0.0000 O   0  0
   15.2546  -15.2247    0.0000 C   0  0
   15.9925  -12.4850    0.0000 C   0  0
   16.9588  -13.8124    0.0000 O   0  0
   16.6364  -15.1349    0.0000 C   0  0
   15.2464  -12.1226    0.0000 C   0  0
   14.0108  -11.8200    0.0000 C   0  0
   15.2585  -16.0468    0.0000 O   0  0
   16.5658  -11.8848    0.0000 C   0  0  2  0  0  0
   17.6567  -13.3903    0.0000 C   0  0
   16.6382  -15.9506    0.0000 O   0  0
   15.3605  -11.3009    0.0000 C   0  0
   16.1769  -11.1554    0.0000 C   0  0
   17.2638  -11.8592    0.0000 C   0  0
   18.3757  -13.7818    0.0000 C   0  0
   17.6390  -12.5698    0.0000 O   0  0
   17.3503  -16.3553    0.0000 C   0  0
   16.5331  -10.4170    0.0000 O   0  0
   19.0736  -13.3598    0.0000 C   0  0
   18.3934  -14.6023    0.0000 C   0  0
   17.3526  -17.1786    0.0000 C   0  0
   18.0607  -15.9443    0.0000 O   0  0
  2  4  1  0
  2  3  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  1
  8 13  1  0
  9 14  1  0
  9 15  1  6
 10 16  1  0
 11 17  1  0
 11 18  1  1
 13 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 20  1  1  6
 20 25  1  1
 21 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 26 30  1  0
 26 31  2  0
 28 32  1  0
 28 33  2  0
 10 13  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
M  END
> <Source_Id>
C09463

> <Synonyms>
Glaucolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaucolide A

> <Canonical_Smiles>
CC(=O)OCC1=C2[C@H](C[C@@](C)(OC(=O)C)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O)OC(=O)C(=C)C

> <MMDid>
6464

> <Molecular_Formula>
C23H28O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.16825

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   11.1000   -4.6125    0.0000 C   0  0  2  0  0  0
   10.3904   -4.1960    0.0000 C   0  0
   11.8124   -4.2029    0.0000 N   0  0
   10.3939   -3.3767    0.0000 C   0  0
    9.6884   -4.6090    0.0000 C   0  0
   11.8159   -3.3836    0.0000 C   0  0
   11.1069   -2.9705    0.0000 C   0  0
    9.6884   -2.9671    0.0000 C   0  0
    8.9760   -4.1960    0.0000 C   0  0
    8.9760   -3.3767    0.0000 C   0  0
    8.2595   -4.6056    0.0000 O   0  0
    8.2595   -2.9671    0.0000 O   0  0
   11.8078   -7.2286    0.0000 C   0  0  2  0  0  0
   11.8078   -6.4224    0.0000 C   0  0  1  0  0  0
   12.4960   -7.6348    0.0000 C   0  0  2  0  0  0
   11.1195   -7.6245    0.0000 C   0  0
   12.4960   -6.0232    0.0000 C   0  0
   11.1029   -6.0148    0.0000 C   0  0
   13.0711   -8.5533    0.0000 O   0  0
   13.1953   -7.2286    0.0000 O   0  0
   10.4306   -7.2217    0.0000 C   0  0
   13.1953   -6.4224    0.0000 C   0  0
   12.4926   -5.2315    0.0000 C   0  0
   12.0518   -9.0457    0.0000 C   0  0  2  0  0  0
   13.1849   -4.8322    0.0000 O   0  0
   11.8009   -4.8357    0.0000 O   0  0
   11.3637   -8.6464    0.0000 O   0  0
   12.0518   -9.8374    0.0000 C   0  0  1  0  0  0
   13.8697   -5.2315    0.0000 C   0  0
   10.6754   -9.0457    0.0000 C   0  0  1  0  0  0
   11.3637  -10.2401    0.0000 C   0  0  2  0  0  0
   12.7477  -10.2401    0.0000 O   0  0
   10.6754   -9.8374    0.0000 C   0  0  2  0  0  0
    9.9900   -8.6464    0.0000 C   0  0
   11.3637  -11.0318    0.0000 O   0  0
    9.9900  -10.2401    0.0000 O   0  0
    9.3810   -9.1595    0.0000 O   0  0
   12.5125   -3.7875    0.0000 C   0  0
   13.2231   -4.1879    0.0000 C   0  0
   12.5034   -2.9709    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
  6  7  1  0
  9 10  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  1
 15 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 24 19  1  1
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  0
 30 34  1  1
 31 35  1  1
 33 36  1  6
 34 37  1  0
 20 22  1  0
 31 33  1  0
  1 18  1  6
  3 38  1  0
  1  2  1  0
 38 39  1  0
 38 40  2  0
M  END
> <Source_Id>
C09464

> <Synonyms>
Ipecoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ipecoside

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]3N(CCc4cc(O)c(O)cc34)C(=O)C

> <MMDid>
6465

> <Molecular_Formula>
C27H35NO12

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.215929

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   17.5410  -11.7077    0.0000 O   0  0
   18.3660  -11.7077    0.0000 C   0  0
   18.7785  -12.4222    0.0000 O   0  0
   18.7785  -10.9932    0.0000 C   0  0
   15.1295  -14.3601    0.0000 C   0  0  1  0  0  0
   15.9618  -14.3551    0.0000 C   0  0
   14.6075  -13.7119    0.0000 C   0  0  2  0  0  0
   14.8732  -15.1531    0.0000 O   0  0
   16.4779  -13.7094    0.0000 C   0  0  2  0  0  0
   16.2201  -15.1469    0.0000 C   0  0
   14.7921  -12.8993    0.0000 C   0  0  2  0  0  0
   13.9985  -13.1534    0.0000 O   0  0
   15.5504  -15.6413    0.0000 C   0  0
   16.2883  -12.9016    0.0000 C   0  0
   17.2546  -14.2290    0.0000 O   0  0
   16.9322  -15.5515    0.0000 C   0  0
   15.5422  -12.5392    0.0000 C   0  0
   14.3066  -12.2366    0.0000 C   0  0
   15.5543  -16.4634    0.0000 O   0  0
   16.8616  -12.3014    0.0000 C   0  0  2  0  0  0
   17.9525  -13.8069    0.0000 C   0  0
   16.9340  -16.3672    0.0000 O   0  0
   15.6563  -11.7175    0.0000 C   0  0
   16.4727  -11.5720    0.0000 C   0  0
   17.5596  -12.2758    0.0000 C   0  0
   18.6715  -14.1984    0.0000 C   0  0
   17.9348  -12.9864    0.0000 O   0  0
   17.6461  -16.7719    0.0000 C   0  0
   16.8289  -10.8336    0.0000 O   0  0
   17.6484  -17.5952    0.0000 C   0  0
   18.3565  -16.3609    0.0000 O   0  0
  2  4  1  0
  2  3  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  1
  8 13  1  0
  9 14  1  0
  9 15  1  6
 10 16  1  0
 11 17  1  0
 11 18  1  1
 13 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 20  1  1  6
 20 25  1  1
 21 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 28 30  1  0
 28 31  2  0
 10 13  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
M  END
> <Source_Id>
C09465

> <Synonyms>
Glaucolide B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glaucolide B

> <Canonical_Smiles>
CC(=O)OCC1=C2[C@H](C[C@@](C)(OC(=O)C)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O)OC(=O)C

> <MMDid>
6466

> <Molecular_Formula>
C21H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.1526

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    5.6980  -11.9429    0.0000 C   0  0
    5.1916  -12.6028    0.0000 C   0  0
    6.4866  -12.2201    0.0000 O   0  0
    5.5074  -11.1352    0.0000 C   0  0
    5.6627  -13.2908    0.0000 C   0  0
    4.3567  -12.6064    0.0000 C   0  0
    6.4615  -13.0551    0.0000 C   0  0
    4.7572  -10.7846    0.0000 C   0  0
    5.3913  -14.0708    0.0000 C   0  0
    3.8298  -11.9667    0.0000 C   0  0
    7.1158  -13.5574    0.0000 O   0  0
    4.0073  -11.1562    0.0000 C   0  0
    4.7470   -9.9610    0.0000 C   0  0
    3.0160  -12.0494    0.0000 C   0  0
    3.2918  -10.7459    0.0000 C   0  0
    2.6766  -11.2991    0.0000 C   0  0
    2.6057  -12.7650    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  8 13  1  0
 10 14  2  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
  5  7  1  0
 15 16  1  0
M  END
> <Source_Id>
C09466

> <Synonyms>
Glechomanolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glechomanolide

> <Canonical_Smiles>
C\C\1=C/CC2=C(C)C(=O)OC2C\C(=C\CC1)\C

> <MMDid>
6467

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    2.2829  -12.9281    0.0000 O   0  0
    2.2635  -12.2239    0.0000 C   0  0
    1.5976  -11.8469    0.0000 C   0  0
    1.0055  -12.5367    0.0000 C   0  0
    4.5333  -13.8750    0.0000 O   0  0
    5.3561  -13.4333    0.0000 C   0  0
    6.0706  -13.8458    0.0000 C   0  0
    5.3561  -12.6083    0.0000 O   0  0
    2.3792  -14.3555    0.0000 C   0  0  1  0  0  0
    3.1792  -14.1383    0.0000 C   0  0  2  0  0  0
    2.3378  -15.1865    0.0000 O   0  0
    3.7758  -13.5555    0.0000 C   0  0  1  0  0  0
    3.6378  -14.8314    0.0000 C   0  0
    3.1137  -15.4796    0.0000 C   0  0
    3.7792  -12.7279    0.0000 C   0  0
    4.3945  -14.9762    0.0000 C   0  0
    3.3309  -16.2796    0.0000 O   0  0
    6.0706  -14.6708    0.0000 C   0  0
    6.7851  -13.4333    0.0000 C   0  0
    3.2245  -12.2225    0.0000 C   0  0
    3.5230  -11.4534    0.0000 C   0  0
    4.3383  -11.3274    0.0000 O   0  0
    1.5040  -13.1943    0.0000 C   0  0  1  0  0  0
    1.5161  -13.8044    0.0000 C   0  0
    0.1809  -12.5117    0.0000 O   0  0
    0.8038  -13.4726    0.0000 C   0  0
  9 11  1  1
 10 12  1  0
 10 13  1  6
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 13 14  1  0
 12  5  1  1
  4 23  1  0
  7 18  2  0
 23  1  1  0
  7 19  1  0
  1  2  1  0
  5  6  1  0
 15 20  2  0
 20  2  1  0
  2  3  2  0
 20 21  1  0
  6  7  1  0
 21 22  1  0
  3  4  1  0
  6  8  2  0
 23 24  1  6
  9 24  1  0
  4 25  2  0
  9 10  1  0
 23 26  1  1
M  END
> <Source_Id>
C09467

> <Synonyms>
Goyazensolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Goyazensolide

> <Canonical_Smiles>
CC(=C)C(=O)O[C@@H]1\C=C(\CO)/C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]13)O2

> <MMDid>
6468

> <Molecular_Formula>
C19H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.120905

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   16.3103  -16.3542    0.0000 C   0  0
   17.0206  -16.7667    0.0000 C   0  0
   15.5958  -16.7667    0.0000 O   0  0
   16.3228  -15.3875    0.0000 O   0  0
   17.7309  -16.3542    0.0000 C   0  0
   17.7309  -15.5333    0.0000 C   0  0
   17.0206  -17.5875    0.0000 C   0  0
   14.3889  -14.1155    0.0000 C   0  0  2  0  0  0
   15.2087  -14.1113    0.0000 C   0  0  2  0  0  0
   13.8816  -13.4826    0.0000 C   0  0  1  0  0  0
   14.1451  -14.8950    0.0000 O   0  0
   15.4635  -14.8903    0.0000 C   0  0  1  0  0  0
   15.7121  -13.4753    0.0000 C   0  0  2  0  0  0
   14.0645  -12.6932    0.0000 C   0  0  1  0  0  0
   13.0812  -13.5558    0.0000 C   0  0
   14.8024  -15.3772    0.0000 C   0  0
   15.4785  -15.6720    0.0000 C   0  0
   15.5280  -12.6841    0.0000 C   0  0
   16.6186  -13.6406    0.0000 O   0  0
   14.7906  -12.3397    0.0000 C   0  0  1  0  0  0
   13.3702  -12.2837    0.0000 C   0  0
   12.7605  -12.8158    0.0000 C   0  0
   12.6670  -14.2558    0.0000 C   0  0
   14.8127  -16.1860    0.0000 O   0  0
   15.3481  -11.7403    0.0000 C   0  0
   14.5589  -11.5537    0.0000 O   0  0
   17.3103  -13.2292    0.0000 C   0  0
   18.0165  -13.6375    0.0000 C   0  0
   17.3103  -12.4209    0.0000 O   0  0
   18.7270  -13.2255    0.0000 C   0  0
   18.0160  -14.4583    0.0000 C   0  0
   17.3012  -14.8662    0.0000 C   0  0
  2  5  2  0
  1  3  2  0
  5  6  1  0
 13 19  1  6
 14 20  1  0
 14 21  1  6
 15 22  2  0
 15 23  1  0
 16 24  2  0
 20 25  1  6
 20 26  1  1
 12 16  1  0
 18 20  1  0
 21 22  1  0
 19 27  1  0
  9  8  1  1
 27 28  1  0
  8 10  1  0
 27 29  2  0
  8 11  1  1
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  6
 11 16  1  0
 12  4  1  6
 12 17  1  1
 13 18  1  0
  1  2  1  0
 28 30  1  0
  2  7  1  0
 28 31  2  0
  1  4  1  0
 31 32  1  0
M  END
> <Source_Id>
C09468

> <Synonyms>
Gradolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gradolide

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(=O)\C(=C/C)\C)[C@H]13

> <MMDid>
6469

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    4.7223  -11.7568    0.0000 C   0  0
    4.7140  -10.9784    0.0000 O   0  0
    3.9373  -12.2116    0.0000 O   0  0
    1.3272  -11.7728    0.0000 C   0  0  2  0  0  0
    1.4787  -10.9710    0.0000 C   0  0  2  0  0  0
    0.5152  -11.8824    0.0000 C   0  0  1  0  0  0
    1.8558  -12.4009    0.0000 C   0  0  2  0  0  0
    2.2069  -10.5877    0.0000 C   0  0  2  0  0  0
    0.7565  -10.5776    0.0000 C   0  0  1  0  0  0
    0.1586  -11.1388    0.0000 C   0  0  1  0  0  0
   -0.3040  -11.8223    0.0000 O   0  0
    0.1378  -12.6108    0.0000 C   0  0
    2.6846  -12.3731    0.0000 C   0  0  1  0  0  0
    1.6232  -13.1946    0.0000 O   0  0
    2.9629  -10.9189    0.0000 C   0  0
    2.8964  -10.1321    0.0000 C   0  0
    2.1570   -9.7728    0.0000 O   0  0
    0.6515   -9.7642    0.0000 O   0  0
    3.1671  -11.7114    0.0000 C   0  0  1  0  0  0
    2.9654  -13.1518    0.0000 C   0  0
    2.3067  -13.6572    0.0000 C   0  0
    3.7531  -13.3814    0.0000 C   0  0
    2.3345  -14.4782    0.0000 O   0  0
    5.4392  -12.1649    0.0000 C   0  0
    6.1512  -11.7480    0.0000 C   0  0
    5.4443  -12.9899    0.0000 C   0  0
    4.7324  -13.4067    0.0000 C   0  0
    4.7374  -14.2317    0.0000 O   0  0
    5.4544  -14.6398    0.0000 C   0  0
    6.1663  -14.2230    0.0000 C   0  0
    5.4594  -15.4648    0.0000 O   0  0
  6 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  6
  8 15  1  0
  8 16  1  1
  8 17  1  6
  9 18  1  1
 13 19  1  0
 13 20  1  1
 14 21  1  0
 19  3  1  1
 20 22  2  0
 21 23  2  0
  9 10  1  0
 10 11  1  6
 15 19  1  0
 16 17  1  0
 20 21  1  0
  1 24  1  0
  1  3  1  0
 24 25  1  0
  1  2  2  0
 24 26  2  0
  5  4  1  1
 26 27  1  0
  4  6  1  0
 27 28  1  0
  4  7  1  0
 28 29  1  0
  5  8  1  0
 29 30  1  0
  5  9  1  0
 29 31  2  0
M  END
> <Source_Id>
C09469

> <Synonyms>
Graminiliatrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Graminiliatrin

> <Canonical_Smiles>
CC(=O)OC\C=C(\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@H](O)[C@H]4O[C@@]4(C)[C@@H]3[C@H]5OC(=O)C(=C)[C@H]15

> <MMDid>
6470

> <Molecular_Formula>
C22H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.157685

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.3380  -12.5975    0.0000 C   0  0  1  0  0  0
    4.3415  -11.7725    0.0000 C   0  0  1  0  0  0
    5.0520  -13.0177    0.0000 C   0  0
    3.6310  -13.0100    0.0000 C   0  0
    5.0589  -11.3677    0.0000 C   0  0
    3.6310  -11.3600    0.0000 C   0  0  1  0  0  0
    4.3346  -10.9475    0.0000 C   0  0
    2.9095  -12.5975    0.0000 C   0  0  2  0  0  0
    3.6310  -13.8350    0.0000 C   0  0
    2.9095  -11.7725    0.0000 C   0  0
    3.6310  -10.5350    0.0000 O   0  0
    2.1956  -13.0100    0.0000 O   0  0
    5.7694  -11.7802    0.0000 C   0  0  2  0  0  0
    5.7697  -12.6124    0.0000 C   0  0  1  0  0  0
    6.5625  -12.8658    0.0000 C   0  0
    7.0492  -12.1959    0.0000 C   0  0
    6.5620  -11.5221    0.0000 O   0  0
    7.9033  -12.1956    0.0000 O   0  0
    6.8261  -13.6753    0.0000 C   0  0
 14  3  1  1
  4  8  1  0
  4  9  2  0
 13  5  1  1
  6 10  1  0
  6 11  1  1
  8 12  1  1
  8 10  1  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  2  6  1  0
 16 18  2  0
  2  7  1  1
 15 19  2  0
M  END
> <Source_Id>
C09470

> <Synonyms>
Granilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Granilin

> <Canonical_Smiles>
C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)[C@@H](O)C[C@H]2O

> <MMDid>
6471

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -0.7862   -0.7724    0.0000 C   0  0
   -1.5035   -1.1828    0.0000 C   0  0
   -0.7862    0.0586    0.0000 C   0  0
   -0.0655   -1.1828    0.0000 C   0  0
   -2.2207   -0.7724    0.0000 C   0  0
   -1.5000   -2.0138    0.0000 O   0  0
   -1.5035    0.4759    0.0000 C   0  0
   -0.0655    0.4724    0.0000 O   0  0
    0.6517   -0.7690    0.0000 C   0  0
   -0.0655   -2.0138    0.0000 O   0  0
   -2.2207    0.0586    0.0000 C   0  0
    0.6517    0.0586    0.0000 C   0  0
   -2.9379    0.4759    0.0000 O   0  0
    1.3690    0.4759    0.0000 C   0  0
   -3.6552    0.0586    0.0000 C   0  0
    2.0828    0.0586    0.0000 C   0  0
    1.3655    1.3035    0.0000 C   0  0
    2.7966    0.4759    0.0000 C   0  0
    2.0828    1.7172    0.0000 C   0  0
    2.7966    1.3035    0.0000 C   0  0
    3.5138    1.7172    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  2  0
 19 20  1  0
M  END
> <Source_Id>
C09471

> <Synonyms>
Asebogenin
 Phloretin 4'-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asebogenin

> <Canonical_Smiles>
COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1

> <MMDid>
6472

> <Molecular_Formula>
C16H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.099775

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    6.1592  -13.8948    0.0000 C   0  0  2  0  0  0
    5.6374  -13.2442    0.0000 C   0  0  2  0  0  0
    6.9917  -13.8800    0.0000 C   0  0  1  0  0  0
    5.9151  -14.6912    0.0000 O   0  0
    5.8158  -12.4371    0.0000 C   0  0  2  0  0  0
    4.8267  -13.3239    0.0000 C   0  0  1  0  0  0
    7.4996  -13.2266    0.0000 C   0  0  2  0  0  0
    7.2597  -14.6694    0.0000 C   0  0
    6.5954  -15.1670    0.0000 C   0  0
    6.5623  -12.0719    0.0000 C   0  0
    5.1016  -12.0255    0.0000 C   0  0
    4.4911  -12.5747    0.0000 C   0  0
    4.4140  -14.0332    0.0000 C   0  0
    7.3130  -12.4210    0.0000 C   0  0
    8.3055  -13.4002    0.0000 O   0  0
    8.0409  -14.9124    0.0000 C   0  0
    6.6030  -15.9914    0.0000 O   0  0
    6.5482  -11.2517    0.0000 C   0  0
    3.6881  -12.4029    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  1  6
  7 14  1  0
  7 15  1  6
  8 16  2  0
  9 17  2  0
 10 18  2  0
 12 19  2  0
  8  9  1  0
 10 14  1  0
 11 12  1  0
M  END
> <Source_Id>
C09472

> <Synonyms>
Grosshemin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Grosshemin

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2CC1=O

> <MMDid>
6473

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   -0.8034   -0.2207    0.0000 C   0  0  2  0  0  0
   -1.0448    0.5724    0.0000 C   0  0  2  0  0  0
   -0.0310   -0.5207    0.0000 C   0  0  2  0  0  0
   -1.4724   -0.6897    0.0000 C   0  0
   -0.8138   -1.0379    0.0000 C   0  0
   -0.5793    1.2586    0.0000 C   0  0  1  0  0  0
   -1.8655    0.5793    0.0000 C   0  0
    0.6931   -0.1103    0.0000 C   0  0  1  0  0  0
   -0.0379   -1.3379    0.0000 O   0  0
   -2.1310   -0.2000    0.0000 C   0  0
   -1.4862   -1.5103    0.0000 O   0  0
    0.2483    1.3241    0.0000 C   0  0
   -0.9897    1.9690    0.0000 C   0  0
    0.8069    0.7138    0.0000 C   0  0  1  0  0  0
    1.4414   -0.4759    0.0000 C   0  0
    1.6276    0.8552    0.0000 O   0  0
    2.0207    0.1207    0.0000 C   0  0
    1.5828   -1.2862    0.0000 C   0  0
    2.8310    0.0034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  6
  8 14  1  0
  8 15  1  1
 14 16  1  1
 15 17  1  0
 15 18  2  0
 17 19  2  0
  7 10  2  0
 12 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09473

> <Synonyms>
Helenalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helenalin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6474

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    5.0167  -12.6875    0.0000 O   0  0
    5.7645  -12.2916    0.0000 C   0  0
    6.4748  -12.7000    0.0000 C   0  0
    5.7645  -11.4708    0.0000 O   0  0
    3.5036  -12.6961    0.0000 C   0  0  2  0  0  0
    4.2191  -12.2778    0.0000 C   0  0  1  0  0  0
    2.6822  -12.6996    0.0000 C   0  0  2  0  0  0
    3.7638  -13.4764    0.0000 C   0  0
    4.4167  -11.4769    0.0000 C   0  0
    2.4326  -13.4875    0.0000 O   0  0
    1.9613  -12.2976    0.0000 C   0  0
    3.1002  -13.9657    0.0000 C   0  0
    4.5499  -13.7230    0.0000 C   0  0
    4.1925  -10.6830    0.0000 C   0  0  2  0  0  0
    1.7384  -11.4989    0.0000 C   0  0
    3.1101  -14.7912    0.0000 O   0  0
    3.4676  -10.2832    0.0000 C   0  0  2  0  0  0
    4.1701   -9.8568    0.0000 O   0  0
    4.8968  -10.2552    0.0000 C   0  0
    1.9335  -10.7275    0.0000 C   0  0  2  0  0  0
    0.9146  -11.5118    0.0000 C   0  0
    2.6444  -10.3039    0.0000 C   0  0
    1.2737  -10.2285    0.0000 O   0  0
    7.1885  -12.2863    0.0000 C   0  0
    6.4763  -13.5250    0.0000 C   0  0
    5.7625  -13.9388    0.0000 C   0  0
  2  4  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  1  0
  6  1  1  1
  7 10  1  6
  7 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 11 15  2  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 15 21  1  0
 17 22  1  1
 20 23  1  1
 10 12  1  0
 17 18  1  0
 20 22  1  0
  3 24  1  0
  2  3  1  0
  3 25  2  0
  1  2  1  0
 25 26  1  0
M  END
> <Source_Id>
C09474

> <Synonyms>
Heliangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heliangin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6475

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    0.0875  -13.9917    0.0000 C   0  0
    0.9561  -13.4875    0.0000 O   0  0
   -0.6186  -13.5833    0.0000 C   0  0
    0.0875  -14.8083    0.0000 O   0  0
    5.2146  -15.1814    0.0000 O   0  0
    5.8916  -14.7147    0.0000 C   0  0
    6.6019  -15.1230    0.0000 C   0  0
    5.8916  -13.8980    0.0000 O   0  0
    3.0500  -15.5971    0.0000 C   0  0  2  0  0  0
    2.2617  -15.3978    0.0000 C   0  0
    3.8417  -15.3841    0.0000 C   0  0  1  0  0  0
    3.0086  -16.4198    0.0000 O   0  0
    1.6874  -14.8124    0.0000 C   0  0
    4.4341  -14.8055    0.0000 C   0  0  1  0  0  0
    4.2961  -16.0689    0.0000 C   0  0
    3.7762  -16.7087    0.0000 C   0  0
    4.4375  -13.9862    0.0000 C   0  0
    5.0195  -16.2262    0.0000 C   0  0
    3.9934  -17.5004    0.0000 O   0  0
    2.4031  -13.5870    0.0000 C   0  0
    3.7320  -13.5766    0.0000 C   0  0
    3.0672  -14.0655    0.0000 C   0  0
    7.3080  -14.7147    0.0000 C   0  0
    6.6019  -15.9397    0.0000 C   0  0
    7.3080  -16.3480    0.0000 C   0  0
    8.0142  -15.1230    0.0000 O   0  0
    8.0142  -15.9397    0.0000 O   0  0
    3.7326  -12.8278    0.0000 C   0  0
    1.6889  -13.9952    0.0000 C   0  0  2  0  0  0
    0.9281  -15.1210    0.0000 C   0  0
  9 11  1  0
  9 12  1  6
 10 13  2  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 13 29  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 17 21  1  0
 20 22  1  0
 15 16  1  0
 21 22  2  0
 14  5  1  1
  5  6  1  0
  7 23  1  0
  1  2  1  0
  7 24  2  0
  6  7  1  0
 24 25  1  0
  1  4  2  0
 23 26  1  0
  6  8  2  0
 25 27  1  0
 21 28  1  0
  1  3  1  0
 20 29  1  0
  9 10  1  0
 13 30  1  0
 29  2  1  1
M  END
> <Source_Id>
C09475

> <Synonyms>
Hiyodorilactone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hiyodorilactone A

> <Canonical_Smiles>
CC(=O)O[C@H]1C\C=C(/C)\C[C@@H](OC(=O)\C(=C\CO)\CO)[C@@H]2[C@H](OC(=O)C2=C)\C=C/1\C

> <MMDid>
6476

> <Molecular_Formula>
C22H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.17842

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.8704  -12.4598    0.0000 C   0  0  2  0  0  0
    4.3547  -11.8185    0.0000 C   0  0  2  0  0  0
    5.7002  -12.4618    0.0000 C   0  0  2  0  0  0
    4.6130  -13.2480    0.0000 O   0  0
    4.5374  -11.0145    0.0000 C   0  0  2  0  0  0
    3.5275  -11.8939    0.0000 C   0  0
    5.9544  -13.2497    0.0000 C   0  0
    6.2128  -11.8109    0.0000 C   0  0
    6.5629  -12.4733    0.0000 O   0  0
    5.2826  -13.7357    0.0000 C   0  0
    5.2828  -10.6555    0.0000 C   0  0
    3.8265  -10.5907    0.0000 C   0  0
    3.2051  -11.1340    0.0000 C   0  0
    3.1084  -12.6036    0.0000 C   0  0
    6.7380  -13.5083    0.0000 C   0  0
    6.0277  -11.0074    0.0000 C   0  0
    5.2794  -14.5607    0.0000 O   0  0
    5.2783   -9.8300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  7 15  2  0
  8 16  1  0
 10 17  2  0
 11 18  2  0
  7 10  1  0
 11 16  1  0
 12 13  1  0
M  END
> <Source_Id>
C09476

> <Synonyms>
7alpha-Hydroxydehydrocostus lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha-Hydroxydehydrocostus lactone

> <Canonical_Smiles>
O[C@@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]1OC(=O)C2=C

> <MMDid>
6477

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   15.0930  -12.4481    0.0000 C   0  0  2  0  0  0
   14.4344  -11.9508    0.0000 C   0  0  2  0  0  0
   15.1915  -11.6265    0.0000 O   0  0
   15.7105  -13.2248    0.0000 C   0  0
   14.6507  -12.9136    0.0000 C   0  0  1  0  0  0
   13.6296  -12.1558    0.0000 C   0  0
   15.7218  -14.1742    0.0000 C   0  0  1  0  0  0
   15.1137  -13.4056    0.0000 O   0  0
   13.9747  -12.8810    0.0000 O   0  0
   13.2921  -12.9169    0.0000 C   0  0
   15.0485  -14.9966    0.0000 C   0  0  2  0  0  0
   16.4519  -14.5681    0.0000 O   0  0
   14.4035  -13.8623    0.0000 C   0  0
   13.6760  -13.6540    0.0000 C   0  0
   14.2251  -15.0124    0.0000 C   0  0  1  0  0  0
   15.3177  -15.7751    0.0000 C   0  0
   17.1574  -14.1312    0.0000 C   0  0
   13.6375  -14.4217    0.0000 C   0  0
   13.9854  -15.7958    0.0000 O   0  0
   14.6605  -16.2726    0.0000 C   0  0
   16.1150  -16.0192    0.0000 C   0  0
   17.8824  -14.5252    0.0000 C   0  0
   17.1311  -13.3040    0.0000 O   0  0
   14.6748  -17.1007    0.0000 O   0  0
   18.5878  -14.0882    0.0000 C   0  0
   17.9086  -15.3523    0.0000 C   0  0
   19.3162  -14.4821    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  1
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  7 11  1  0
  7 12  1  6
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  1
 12 17  1  0
 14 18  2  0
 15 19  1  6
 16 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  2  0
 20 24  2  0
 22 25  1  0
 22 26  2  0
 25 27  1  0
  2  3  1  0
 13 14  1  0
 15 18  1  0
 19 20  1  0
M  END
> <Source_Id>
C09477

> <Synonyms>
Hydroxyvernolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxyvernolide

> <Canonical_Smiles>
OCC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(=C\[C@H]4OC(=O)C(=C)[C@H]14)\CO[C@H]3O

> <MMDid>
6478

> <Molecular_Formula>
C19H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.13147

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    5.0710  -14.3247    0.0000 C   0  0  1  0  0  0
    4.3641  -13.9074    0.0000 O   0  0
    5.0676  -15.1454    0.0000 C   0  0
    3.6469  -14.3178    0.0000 C   0  0
    4.3572  -15.5488    0.0000 C   0  0
    3.6434  -15.1385    0.0000 C   0  0
    2.9400  -13.9040    0.0000 C   0  0
    2.9400  -15.5454    0.0000 C   0  0
    2.2331  -14.3178    0.0000 C   0  0
    2.2331  -15.1385    0.0000 C   0  0
    1.5227  -13.9040    0.0000 O   0  0
    5.7883  -13.9172    0.0000 C   0  0
    6.5020  -12.6902    0.0000 C   0  0
    5.7848  -13.0936    0.0000 C   0  0
    7.2089  -13.1005    0.0000 C   0  0
    6.5055  -11.7971    0.0000 O   0  0
    7.2055  -13.9212    0.0000 C   0  0
    7.9193  -12.6971    0.0000 O   0  0
    5.6227  -11.3178    0.0000 C   0  0  2  0  0  0
    6.4952  -14.3316    0.0000 C   0  0
    7.9124  -14.3385    0.0000 O   0  0
    8.6262  -13.1074    0.0000 C   0  0
    5.6089  -10.4971    0.0000 O   0  0
    4.9158  -11.7385    0.0000 C   0  0  1  0  0  0
    4.8883  -10.0971    0.0000 C   0  0  1  0  0  0
    4.1986  -11.3419    0.0000 C   0  0  2  0  0  0
    4.9296  -12.5592    0.0000 O   0  0
    4.1848  -10.5212    0.0000 C   0  0  2  0  0  0
    4.8745   -9.2764    0.0000 C   0  0
    3.4951  -11.7626    0.0000 O   0  0
    3.4676  -10.1212    0.0000 O   0  0
    5.5814   -8.8658    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  5  6  1  0
  9 10  1  0
  1 12  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 14 12  1  0
 15 17  2  0
 15 18  1  0
 19 16  1  1
 12 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 25 29  1  1
 26 30  1  1
 28 31  1  6
 29 32  1  0
 17 20  1  0
 26 28  1  0
M  END
> <Source_Id>
C09478

> <Synonyms>
Auriculoside
 7,3',5'-Trihydroxy-4'-methoxyflavan 3'-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Auriculoside

> <Canonical_Smiles>
COc1c(O)cc(cc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3CCc4ccc(O)cc4O3

> <MMDid>
6479

> <Molecular_Formula>
C22H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.1526

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    4.3738  -12.4206    0.0000 C   0  0
    3.6711  -12.8336    0.0000 C   0  0
    4.3773  -11.5971    0.0000 C   0  0
    5.0870  -12.8371    0.0000 C   0  0
    2.9546  -12.4206    0.0000 C   0  0
    3.6711  -13.6605    0.0000 O   0  0
    5.0939  -11.1867    0.0000 O   0  0
    3.6711  -11.1833    0.0000 C   0  0
    5.8034  -12.4275    0.0000 C   0  0
    5.0835  -13.6605    0.0000 O   0  0
    2.9546  -11.5936    0.0000 C   0  0
    2.1656  -12.6750    0.0000 O   0  0
    2.9581  -14.0777    0.0000 C   0  0
    5.8069  -11.6040    0.0000 C   0  0  1  0  0  0
    2.1691  -11.3385    0.0000 O   0  0
    1.6794  -12.0033    0.0000 C   0  0
    6.5235  -11.1952    0.0000 C   0  0
    7.2331  -11.6143    0.0000 C   0  0
    6.5234  -10.3703    0.0000 C   0  0
    7.9538  -11.2005    0.0000 C   0  0
    7.2296  -12.4413    0.0000 O   0  0
    7.2400   -9.9607    0.0000 C   0  0
    7.9572  -10.3772    0.0000 C   0  0
    7.9434  -12.8509    0.0000 C   0  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
  8 11  2  0
  9 14  1  0
 15 16  1  0
 14 17  1  6
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 21 24  1  0
 22 23  1  0
M  END
> <Source_Id>
C09479

> <Synonyms>
Betagarin
 5,2'-Dimethoxy-6,7-methylenedioxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betagarin

> <Canonical_Smiles>
COc1ccccc1[C@@H]2CC(=O)c3c(O2)cc4OCOc4c3OC

> <MMDid>
6480

> <Molecular_Formula>
C18H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09469

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.9621   -0.1862    0.0000 C   0  0  2  0  0  0
   -1.2207    0.6000    0.0000 C   0  0  2  0  0  0
   -0.1828   -0.4690    0.0000 C   0  0
   -1.6276   -0.6621    0.0000 C   0  0
   -0.9724   -1.0035    0.0000 C   0  0
   -0.7690    1.3000    0.0000 C   0  0  1  0  0  0
   -2.0448    0.5966    0.0000 C   0  0
    0.5379   -0.0379    0.0000 C   0  0  2  0  0  0
   -2.2931   -0.1862    0.0000 C   0  0
   -1.6241   -1.4828    0.0000 O   0  0
    0.0586    1.3862    0.0000 C   0  0
   -1.1966    2.0035    0.0000 C   0  0
    1.2931   -0.3862    0.0000 C   0  0  3  0  0  0
    0.6310    0.7897    0.0000 C   0  0  1  0  0  0
    1.8586    0.2241    0.0000 C   0  0
    1.4483   -1.1897    0.0000 C   0  0
    2.0828   -0.5966    0.0000 O   0  0
    1.4483    0.9517    0.0000 O   0  0
    2.6724    0.1241    0.0000 O   0  0
    0.8621   -1.7724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  8  3  1  1
  4  9  1  0
  4 10  2  0
  6 11  1  0
  6 12  1  6
  8 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  4
 14 18  1  1
 15 19  2  0
 16 20  1  0
  7  9  2  0
 11 14  1  0
 15 18  1  0
M  END
> <Source_Id>
C09480

> <Synonyms>
Hymenoflorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymenoflorin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(O)(CO)[C@H]2C[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6481

> <Molecular_Formula>
C15H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.131075

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.1099  -11.8245    0.0000 C   0  0  1  0  0  0
    4.6172  -12.4781    0.0000 C   0  0  1  0  0  0
    4.3019  -11.0201    0.0000 C   0  0  1  0  0  0
    3.2873  -11.8926    0.0000 C   0  0
    3.6932  -12.5357    0.0000 C   0  0
    5.4508  -12.4879    0.0000 C   0  0  2  0  0  0
    4.3551  -13.2661    0.0000 O   0  0
    3.5947  -10.5897    0.0000 C   0  0
    5.0529  -10.6683    0.0000 C   0  0  2  0  0  0
    4.2975  -10.1903    0.0000 O   0  0
    2.9702  -11.1296    0.0000 C   0  0
    2.8556  -12.5950    0.0000 O   0  0
    5.6981  -13.2824    0.0000 C   0  0  2  0  0  0
    5.9734  -11.8417    0.0000 C   0  0
    5.0198  -13.7635    0.0000 C   0  0
    5.7996  -11.0299    0.0000 C   0  0
    5.0594   -9.8407    0.0000 C   0  0
    6.4814  -13.5458    0.0000 C   0  0
    5.0104  -14.5894    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  2  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  9 16  1  0
  9 17  1  1
 13 18  1  1
 15 19  2  0
  8 11  2  0
 13 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C09481

> <Synonyms>
Hymenolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymenolin

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@]3(C)C(=O)C=C[C@@]13O

> <MMDid>
6482

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.6241   -0.1103    0.0000 C   0  0  2  0  0  0
   -0.6207    0.7172    0.0000 C   0  0  2  0  0  0
    0.0276   -0.6310    0.0000 C   0  0
   -1.3310   -0.5207    0.0000 C   0  0  1  0  0  0
   -0.6310   -0.9310    0.0000 C   0  0
    0.0310    1.2379    0.0000 C   0  0  1  0  0  0
   -1.3310    1.1276    0.0000 C   0  0
    0.8448   -0.4448    0.0000 C   0  0  1  0  0  0
   -2.0483   -0.1103    0.0000 O   0  0
   -1.3276   -1.3483    0.0000 O   0  0
    0.8414    1.0586    0.0000 C   0  0
   -0.1552    2.0414    0.0000 C   0  0
   -2.0483    0.7172    0.0000 C   0  0  1  0  0  0
    1.2000    0.3069    0.0000 C   0  0  1  0  0  0
    1.4483   -1.0172    0.0000 C   0  0
   -2.7621    1.1276    0.0000 O   0  0
    2.0276    0.2000    0.0000 O   0  0
    2.1828   -0.6172    0.0000 C   0  0
    1.3448   -1.8379    0.0000 C   0  0
    2.9276   -0.9724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  8  3  1  1
  4  9  1  0
  4 10  1  6
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  1  0
  8 15  1  0
 13 16  1  1
 14 17  1  1
 15 18  1  0
 15 19  2  0
 18 20  2  0
  9 13  1  0
 11 14  1  0
 17 18  1  0
M  END
> <Source_Id>
C09482

> <Synonyms>
Hymenoxon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymenoxon

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]3(C)[C@H](O)O[C@@H](O)C[C@@H]13

> <MMDid>
6483

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    1.6207    0.3379    0.0000 C   0  0  1  0  0  0
    1.2690   -0.4172    0.0000 C   0  0  2  0  0  0
    1.2655    1.0828    0.0000 C   0  0
    2.4483    0.2345    0.0000 O   0  0
    0.4552   -0.6000    0.0000 C   0  0  1  0  0  0
    1.8759   -0.9862    0.0000 C   0  0
    0.4552    1.2621    0.0000 C   0  0
    2.6034   -0.5828    0.0000 C   0  0
   -0.1931   -0.0793    0.0000 C   0  0  1  0  0  0
    0.2690   -1.4034    0.0000 O   0  0
    1.7724   -1.8035    0.0000 C   0  0
   -0.1931    0.7448    0.0000 C   0  0
    0.2690    2.0655    0.0000 C   0  0
    3.3517   -0.9345    0.0000 O   0  0
   -0.9379   -0.4379    0.0000 C   0  0
   -0.9034    1.1552    0.0000 C   0  0
   -1.6207    0.7448    0.0000 C   0  0
   -1.6207   -0.0793    0.0000 C   0  0
   -2.3379   -0.4897    0.0000 O   0  0
   -3.0448   -0.0759    0.0000 C   0  0
   -3.7621   -0.4862    0.0000 C   0  0
   -3.0414    0.7483    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  6
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  6  8  1  0
  9 12  1  0
M  END
> <Source_Id>
C09483

> <Synonyms>
Inulicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inulicin

> <Canonical_Smiles>
C[C@H]1[C@@H](O)[C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C

> <MMDid>
6484

> <Molecular_Formula>
C17H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.162375

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   -0.7276    0.5276    0.0000 C   0  0  1  0  0  0
   -0.7310   -0.2966    0.0000 C   0  0  1  0  0  0
   -0.0138    0.9379    0.0000 C   0  0
   -1.4414    0.9414    0.0000 C   0  0
   -0.7379    1.3552    0.0000 C   0  0
   -0.0207   -0.7103    0.0000 C   0  0
   -1.4414   -0.7103    0.0000 C   0  0
    0.7000    0.5241    0.0000 C   0  0  2  0  0  0
   -2.1586    0.5276    0.0000 C   0  0
    0.6931   -0.3069    0.0000 C   0  0  1  0  0  0
   -2.1586   -0.2966    0.0000 C   0  0
   -1.4379   -1.5345    0.0000 C   0  0
    1.4897    0.7724    0.0000 O   0  0
    1.4793   -0.5690    0.0000 C   0  0
    1.9724    0.1000    0.0000 C   0  0
    1.7310   -1.3552    0.0000 C   0  0
    2.7966    0.0931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  8  3  1  1
  4  9  1  0
 10  6  1  1
  7 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
  8 10  1  0
  9 11  1  0
 14 15  1  0
M  END
> <Source_Id>
C09484

> <Synonyms>
Isoalantolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoalantolactone

> <Canonical_Smiles>
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C

> <MMDid>
6485

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    0.5759   -0.0207    0.0000 C   0  0
    0.6862    0.8034    0.0000 C   0  0  1  0  0  0
   -0.1379   -0.4448    0.0000 C   0  0  1  0  0  0
    1.3241   -0.3793    0.0000 C   0  0
    0.1138    1.4034    0.0000 C   0  0
    1.5035    0.9552    0.0000 O   0  0
   -0.9138   -0.1517    0.0000 C   0  0  1  0  0  0
   -0.1448   -1.2690    0.0000 O   0  0
    1.8966    0.2241    0.0000 C   0  0
    1.4759   -1.1897    0.0000 C   0  0
   -0.7103    1.3276    0.0000 C   0  0  2  0  0  0
   -1.1655    0.6345    0.0000 C   0  0  2  0  0  0
   -1.5862   -0.6345    0.0000 C   0  0
   -0.9241   -0.9759    0.0000 C   0  0
    2.7172    0.1172    0.0000 O   0  0
    2.2517   -1.4655    0.0000 O   0  0
   -1.1345    2.0345    0.0000 C   0  0
   -1.9931    0.6379    0.0000 C   0  0
   -2.2517   -0.1483    0.0000 C   0  0
   -1.5862   -1.4621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  1
  9 15  2  0
 10 16  1  0
 11 17  1  6
 12 18  1  1
 13 19  1  0
 13 20  2  0
  6  9  1  0
 11 12  1  0
 18 19  2  0
M  END
> <Source_Id>
C09485

> <Synonyms>
Isohelenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isohelenol

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O)CO

> <MMDid>
6486

> <Molecular_Formula>
C15H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.115425

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   16.2551  -17.1457    0.0000 C   0  0
   16.9734  -17.5871    0.0000 C   0  0
   16.2930  -16.2704    0.0000 O   0  0
   15.5078  -17.4808    0.0000 O   0  0
   16.4292  -14.7666    0.0000 O   0  0
   17.2520  -14.3209    0.0000 C   0  0
   17.9497  -14.7291    0.0000 C   0  0
   17.2520  -13.5125    0.0000 O   0  0
   14.4053  -14.9309    0.0000 C   0  0  2  0  0  0
   15.2224  -14.9258    0.0000 C   0  0  1  0  0  0
   13.8970  -14.2881    0.0000 C   0  0  1  0  0  0
   14.1576  -15.7074    0.0000 O   0  0
   15.7264  -14.2868    0.0000 C   0  0  2  0  0  0
   15.4797  -15.7031    0.0000 C   0  0  1  0  0  0
   14.0806  -13.4974    0.0000 C   0  0  1  0  0  0
   13.0936  -14.3576    0.0000 C   0  0
   14.8192  -16.1807    0.0000 C   0  0
   15.5535  -13.4891    0.0000 C   0  0
   15.4603  -16.5807    0.0000 C   0  0
   14.8144  -13.1379    0.0000 C   0  0  1  0  0  0
   13.3839  -13.0835    0.0000 C   0  0
   12.7765  -13.6088    0.0000 C   0  0
   12.6785  -15.0454    0.0000 C   0  0
   14.8248  -16.9902    0.0000 O   0  0
   15.2236  -12.4400    0.0000 C   0  0
   14.6180  -12.3462    0.0000 O   0  0
   18.6614  -14.3190    0.0000 C   0  0
   17.9471  -15.5500    0.0000 C   0  0
   17.2355  -15.9560    0.0000 C   0  0
  5  6  1  0
  6  8  2  0
  1  2  1  0
  6  7  1  0
 10  9  1  1
  9 11  1  0
  9 12  1  1
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  6
 12 17  1  0
 13 18  1  0
 13  5  1  6
 14  3  1  6
 14 19  1  1
 15 20  1  0
 15 21  1  6
 16 22  2  0
 16 23  1  0
 17 24  2  0
 20 25  1  6
 20 26  1  1
 14 17  1  0
 18 20  1  0
 21 22  1  0
  7 27  1  0
  1  4  2  0
  7 28  2  0
  1  3  1  0
 28 29  1  0
M  END
> <Source_Id>
C09486

> <Synonyms>
Isomontanolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isomontanolide

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(=O)C)[C@H]13

> <MMDid>
6487

> <Molecular_Formula>
C22H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.199155

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    0.0103   -0.2103    0.0000 C   0  0  1  0  0  0
   -0.7586    0.0966    0.0000 C   0  0  1  0  0  0
    0.7241    0.2000    0.0000 C   0  0  1  0  0  0
    0.2207   -1.0035    0.0000 O   0  0
   -0.9966    0.8862    0.0000 C   0  0  2  0  0  0
   -1.4310   -0.3793    0.0000 C   0  0
   -0.7655   -0.7276    0.0000 C   0  0
    0.8517    1.0207    0.0000 C   0  0  2  0  0  0
    1.4655   -0.1759    0.0000 C   0  0  2  0  0  0
   -0.1862   -1.7138    0.0000 C   0  0
   -0.5276    1.5690    0.0000 C   0  0  1  0  0  0
   -1.8241    0.9000    0.0000 C   0  0
   -2.0931    0.1172    0.0000 C   0  0
   -1.4414   -1.2034    0.0000 O   0  0
    0.2966    1.6276    0.0000 C   0  0
    1.6724    1.1517    0.0000 O   0  0
    2.0483    0.4138    0.0000 C   0  0
    1.5931   -0.9897    0.0000 C   0  0
    0.2276   -2.4276    0.0000 C   0  0
   -1.0103   -1.7172    0.0000 O   0  0
   -0.9379    2.2828    0.0000 C   0  0
    2.8655    0.2862    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  8 15  1  6
  8 16  1  0
  9 17  1  0
  9 18  1  6
 10 19  1  0
 10 20  2  0
 11 21  1  6
 17 22  2  0
 11 15  1  0
 12 13  2  0
 16 17  1  0
M  END
> <Source_Id>
C09487

> <Synonyms>
Isotenulin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isotenulin

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](OC(=O)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6488

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   -0.5690    0.4759    0.0000 C   0  0  1  0  0  0
   -0.5724   -0.3517    0.0000 C   0  0  1  0  0  0
    0.1448    0.8828    0.0000 C   0  0
   -1.2828    0.8862    0.0000 C   0  0
   -0.5759    1.3000    0.0000 C   0  0
    0.1379   -0.7655    0.0000 C   0  0
   -1.2828   -0.7621    0.0000 C   0  0
    0.8586    0.4690    0.0000 C   0  0  2  0  0  0
   -2.0000    0.4759    0.0000 C   0  0  2  0  0  0
    0.8586   -0.3586    0.0000 C   0  0  1  0  0  0
   -2.0000   -0.3517    0.0000 C   0  0
   -1.2793   -1.5897    0.0000 C   0  0
    1.6448    0.7207    0.0000 O   0  0
   -2.7138    0.8862    0.0000 O   0  0
    1.6448   -0.6172    0.0000 C   0  0
    2.1310    0.0517    0.0000 C   0  0
    1.8966   -1.4000    0.0000 C   0  0
    2.9552    0.0517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  8  3  1  1
  4  9  1  0
 10  6  1  1
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  2  0
  8 10  1  0
  9 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C09488

> <Synonyms>
Ivalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ivalin

> <Canonical_Smiles>
C[C@]12C[C@@H](O)CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C

> <MMDid>
6489

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    5.4571  -13.1003    0.0000 C   0  0  2  0  0  0
    5.9636  -13.7607    0.0000 C   0  0  2  0  0  0
    5.6577  -12.2951    0.0000 C   0  0
    4.6383  -13.1573    0.0000 C   0  0
    6.7999  -13.7723    0.0000 C   0  0  2  0  0  0
    5.6948  -14.5509    0.0000 O   0  0
    4.9535  -11.8603    0.0000 C   0  0
    6.4147  -11.9446    0.0000 C   0  0
    4.3224  -12.3978    0.0000 C   0  0
    4.2035  -13.8615    0.0000 C   0  0
    7.0468  -14.5694    0.0000 C   0  0
    7.3276  -13.1276    0.0000 C   0  0  2  0  0  0
    6.3658  -15.0504    0.0000 C   0  0
    4.8907  -11.0378    0.0000 O   0  0
    7.1570  -12.3138    0.0000 C   0  0
    6.4236  -11.1190    0.0000 C   0  0
    3.3795  -13.8372    0.0000 O   0  0
    7.8264  -14.8356    0.0000 C   0  0
    8.1289  -13.3215    0.0000 O   0  0
    6.3521  -15.8772    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  1  6
 13 20  2  0
  7  9  1  0
 11 13  1  0
 12 15  1  0
M  END
> <Source_Id>
C09489

> <Synonyms>
Lactucin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lactucin

> <Canonical_Smiles>
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C1)C(=CC2=O)CO

> <MMDid>
6490

> <Molecular_Formula>
C15H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.099775

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    6.5116  -12.5475    0.0000 O   0  0
    7.2261  -12.1350    0.0000 C   0  0
    7.9406  -12.5475    0.0000 C   0  0
    8.6550  -12.1350    0.0000 C   0  0
    9.3646  -12.5469    0.0000 C   0  0
   10.0791  -12.1344    0.0000 C   0  0
   10.0791  -11.3094    0.0000 C   0  0
    9.3646  -10.8969    0.0000 C   0  0
    8.6501  -11.3094    0.0000 C   0  0
   10.7935  -10.8969    0.0000 O   0  0
    7.2261  -11.3100    0.0000 O   0  0
    4.3889  -12.6541    0.0000 C   0  0  2  0  0  0
    3.8803  -11.9998    0.0000 C   0  0  2  0  0  0
    5.2162  -12.6754    0.0000 C   0  0  1  0  0  0
    4.1123  -13.4355    0.0000 O   0  0
    4.0832  -11.1984    0.0000 C   0  0
    3.0529  -12.0532    0.0000 C   0  0
    5.7422  -12.0356    0.0000 C   0  0  2  0  0  0
    5.4522  -13.4711    0.0000 C   0  0
    4.7702  -13.9405    0.0000 C   0  0
    4.8397  -10.8533    0.0000 C   0  0
    3.3832  -10.7564    0.0000 C   0  0
    2.7509  -11.2881    0.0000 C   0  0
    2.6128  -12.7503    0.0000 C   0  0
    5.5780  -11.2255    0.0000 C   0  0
    6.2278  -13.7439    0.0000 C   0  0
    4.7480  -14.7630    0.0000 O   0  0
    4.8514  -10.0280    0.0000 C   0  0
    3.3307   -9.9340    0.0000 O   0  0
    1.7904  -12.7157    0.0000 O   0  0
  1  2  1  0
  2 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2  3  1  0
  7 10  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  1
 13 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  2  0
 16 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 18  1  1  6
 19 26  2  0
 20 27  2  0
 21 28  1  0
 22 29  2  0
 24 30  1  0
 19 20  1  0
 21 25  1  0
 22 23  1  0
M  END
> <Source_Id>
C09490

> <Synonyms>
Lactupicrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lactupicrin

> <Canonical_Smiles>
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc4ccc(O)cc4)C(=CC2=O)CO

> <MMDid>
6491

> <Molecular_Formula>
C23H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.136555

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   17.3917  -16.9709    0.0000 C   0  0
   16.6772  -16.5542    0.0000 C   0  0
   18.1103  -16.5542    0.0000 C   0  0
   17.3917  -17.7959    0.0000 C   0  0
   16.6647  -15.5708    0.0000 O   0  0
   15.9669  -16.9709    0.0000 O   0  0
   18.1103  -15.7292    0.0000 C   0  0
   16.8709  -14.1708    0.0000 O   0  0
   17.6228  -13.7625    0.0000 C   0  0
   18.3289  -14.1708    0.0000 C   0  0
   17.6228  -12.9458    0.0000 O   0  0
   15.5747  -14.4953    0.0000 C   0  0  1  0  0  0
   15.8538  -15.2710    0.0000 C   0  0  1  0  0  0
   14.7509  -14.5261    0.0000 C   0  0  1  0  0  0
   16.0704  -13.8308    0.0000 C   0  0  2  0  0  0
   15.2059  -15.7760    0.0000 C   0  0
   15.8466  -16.0049    0.0000 C   0  0
   14.5194  -15.3172    0.0000 O   0  0
   14.2107  -13.8825    0.0000 C   0  0
   15.8640  -13.0310    0.0000 C   0  0
   15.2341  -16.5903    0.0000 O   0  0
   13.4024  -13.9774    0.0000 C   0  0
   15.1119  -12.6989    0.0000 C   0  0
   13.0640  -13.2330    0.0000 C   0  0
   13.0070  -14.6875    0.0000 C   0  0
   14.3776  -13.0804    0.0000 C   0  0
   15.0854  -11.8815    0.0000 C   0  0
   13.6602  -12.6792    0.0000 C   0  0
  2  5  1  0
  1  3  2  0
  2  6  2  0
  1  2  1  0
  3  7  1  0
  1  4  1  0
 12 15  1  1
 13 16  1  0
 13  5  1  6
 13 17  1  1
 14 18  1  1
 14 19  1  0
 15 20  1  0
 15  8  1  6
 16 21  2  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 16 18  1  0
 26 28  1  0
  9 10  1  0
  8  9  1  0
  9 11  2  0
 12 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C09491

> <Synonyms>
Laserolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laserolide

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@]1(C)[C@@H]2[C@H](C\C(=C\CC\C(=C\[C@@H]2OC1=O)\C)\C)OC(=O)C

> <MMDid>
6492

> <Molecular_Formula>
C22H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.20424

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    0.5759    0.1621    0.0000 C   0  0  2  0  0  0
    0.7069    0.9862    0.0000 C   0  0  1  0  0  0
   -0.1448   -0.2414    0.0000 C   0  0  1  0  0  0
    1.3207   -0.2172    0.0000 C   0  0
    1.5345    1.1138    0.0000 O   0  0
    0.1552    1.6035    0.0000 C   0  0
   -0.9172    0.0724    0.0000 C   0  0
   -0.1517   -1.0655    0.0000 O   0  0
    1.9103    0.3690    0.0000 C   0  0
    1.4448   -1.0345    0.0000 C   0  0
   -0.6724    1.5448    0.0000 C   0  0
   -1.6000   -0.3931    0.0000 C   0  0
    0.2621   -1.7793    0.0000 C   0  0
    2.7241    0.2414    0.0000 O   0  0
   -1.1483    0.8621    0.0000 C   0  0
   -1.0793    2.2655    0.0000 C   0  0
   -2.2517    0.1103    0.0000 C   0  0
   -1.6241   -1.2172    0.0000 C   0  0
   -0.1483   -2.4897    0.0000 C   0  0
    1.0862   -1.7759    0.0000 O   0  0
   -1.9759    0.8862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
  5  9  1  0
 17 21  1  0
M  END
> <Source_Id>
C09492

> <Synonyms>
Laurenobiolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laurenobiolide

> <Canonical_Smiles>
CC(=O)O[C@@H]1\C=C(/C)\CC\C=C(/C)\C[C@@H]2OC(=O)C(=C)[C@@H]12

> <MMDid>
6493

> <Molecular_Formula>
C17H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.15181

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    7.0783   -4.7612    0.0000 C   0  0
    7.7970   -5.1737    0.0000 C   0  0
    7.7995   -5.8525    0.0000 C   0  0
    8.8544   -5.0901    0.0000 O   0  0
    9.5320   -4.6035    0.0000 C   0  0  1  0  0  0
    8.4377   -3.8069    0.0000 C   0  0
    8.1810   -4.6035    0.0000 C   0  0  2  0  0  0
    9.2719   -3.8086    0.0000 C   0  0
    9.3933   -6.4998    0.0000 C   0  0  2  0  0  0
    9.9636   -5.8871    0.0000 C   0  0  1  0  0  0
    8.5615   -6.5212    0.0000 C   0  0  2  0  0  0
    9.6683   -7.2820    0.0000 C   0  0
    9.9488   -5.2587    0.0000 C   0  0
   10.9196   -6.1858    0.0000 O   0  0
    8.3244   -7.3165    0.0000 O   0  0
    9.0124   -7.7855    0.0000 C   0  0
   10.4559   -7.5159    0.0000 C   0  0
   11.6810   -5.7228    0.0000 C   0  0
    9.0356   -8.6204    0.0000 O   0  0
   10.1606   -4.1862    0.0000 C   0  0
   12.3519   -6.1837    0.0000 C   0  0
   11.6806   -4.9692    0.0000 O   0  0
   13.1141   -5.7241    0.0000 C   0  0
   12.3528   -6.9022    0.0000 C   0  0
    7.4780   -4.1692    0.0000 O   0  0
   11.7315   -7.2643    0.0000 C   0  0
   13.8792   -6.1625    0.0000 O   0  0
   14.6458   -5.7208    0.0000 C   0  0
   15.4125   -6.1625    0.0000 C   0  0
   14.6417   -4.8333    0.0000 O   0  0
  1  2  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  1
 10 13  1  0
 10 14  1  1
 11  3  1  6
 11 15  1  0
 12 16  1  0
 12 17  2  0
  5 13  1  1
 14 18  1  0
  3  2  2  0
 16 19  2  0
  5 20  1  6
 18 21  1  0
 18 22  2  0
  7  2  1  1
 21 23  1  0
 21 24  2  0
 15 16  1  0
  7 25  1  6
  6  7  1  0
 24 26  1  0
  4  5  1  0
 23 27  1  0
  8  6  2  0
 27 28  1  0
  7  4  1  0
 28 29  1  0
  5  8  1  0
 28 30  2  0
M  END
> <Source_Id>
C09493

> <Synonyms>
Liatrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Liatrin

> <Canonical_Smiles>
C\C=C(\COC(=O)C)/C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6494

> <Molecular_Formula>
C22H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.16277

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    4.3105  -11.3120    0.0000 C   0  0  1  0  0  0
    4.8372  -11.9516    0.0000 C   0  0  1  0  0  0
    4.4841  -10.5058    0.0000 C   0  0  1  0  0  0
    3.4944  -11.3913    0.0000 C   0  0
    3.8980  -12.0167    0.0000 C   0  0
    5.6681  -11.9365    0.0000 C   0  0  2  0  0  0
    4.5967  -12.7511    0.0000 O   0  0
    3.7700  -10.0958    0.0000 C   0  0
    5.2250  -10.1281    0.0000 C   0  0  2  0  0  0
    3.1610  -10.6439    0.0000 C   0  0
    3.0814  -12.1036    0.0000 O   0  0
    3.9034  -12.8381    0.0000 O   0  0
    5.9474  -12.7243    0.0000 C   0  0
    6.1738  -11.2773    0.0000 C   0  0
    5.2807  -13.2274    0.0000 C   0  0
    5.9794  -10.4747    0.0000 C   0  0
    5.2108   -9.3096    0.0000 C   0  0
    3.1942  -13.2492    0.0000 C   0  0
    6.7332  -12.9608    0.0000 C   0  0
    5.3016  -14.0497    0.0000 O   0  0
    2.4790  -12.8379    0.0000 C   0  0
    3.1956  -14.0742    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 13 19  2  0
 15 20  2  0
  8 10  1  0
 13 15  1  0
 14 16  1  0
 18 21  1  0
  1  2  1  0
 18 22  2  0
M  END
> <Source_Id>
C09494

> <Synonyms>
Ligulatin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ligulatin B

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(COC(=O)C)[C@H]1CCC3=O

> <MMDid>
6495

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    3.5986  -11.8747    0.0000 C   0  0  2  0  0  0
    4.4216  -11.7935    0.0000 C   0  0  1  0  0  0
    3.9333  -11.1196    0.0000 O   0  0
    3.3773  -12.6683    0.0000 C   0  0
    3.2685  -11.1218    0.0000 C   0  0
    4.9410  -12.4417    0.0000 C   0  0  1  0  0  0
    4.2219  -12.8436    0.0000 O   0  0
    2.6732  -13.0991    0.0000 O   0  0
    3.8892  -10.5743    0.0000 C   0  0
    5.7684  -12.4349    0.0000 C   0  0
    4.6032  -10.9927    0.0000 C   0  0
    6.2815  -11.7844    0.0000 C   0  0
    6.2308  -13.1257    0.0000 C   0  0
    5.3446  -10.6279    0.0000 C   0  0
    7.0615  -12.0698    0.0000 O   0  0
    6.0940  -10.9791    0.0000 C   0  0
    7.0310  -12.8992    0.0000 C   0  0
    5.9490  -13.8997    0.0000 C   0  0
    5.3378   -9.8006    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
  2  3  1  1
  6  7  1  6
 14 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C09495

> <Synonyms>
Linderane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linderane

> <Canonical_Smiles>
C\C\1=C/CC[C@]23O[C@H]2[C@@H](OC3=O)c4c(C)coc4C1

> <MMDid>
6496

> <Molecular_Formula>
C15H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.10486

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.0931   -0.2034    0.0000 C   0  0  1  0  0  0
   -0.8655    0.0931    0.0000 C   0  0  1  0  0  0
    0.6172    0.2138    0.0000 C   0  0  1  0  0  0
   -0.1000   -1.0276    0.0000 O   0  0
   -1.1138    0.8759    0.0000 C   0  0  2  0  0  0
   -1.5310   -0.3931    0.0000 C   0  0
   -0.8724   -0.7276    0.0000 C   0  0
    0.7345    1.0345    0.0000 C   0  0  2  0  0  0
    1.3621   -0.1517    0.0000 C   0  0
    0.3103   -1.7414    0.0000 C   0  0
   -0.6517    1.5655    0.0000 C   0  0  1  0  0  0
   -1.9414    0.8793    0.0000 C   0  0
   -2.2000    0.0931    0.0000 C   0  0
   -1.5379   -1.2172    0.0000 O   0  0
    0.1690    1.6379    0.0000 C   0  0
    1.5517    1.1793    0.0000 O   0  0
    1.9379    0.4448    0.0000 C   0  0
    1.5035   -0.9655    0.0000 C   0  0
   -0.0966   -2.4552    0.0000 C   0  0
    1.1379   -1.7379    0.0000 O   0  0
   -1.0724    2.2759    0.0000 C   0  0
    2.7552    0.3276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  8 15  1  6
  8 16  1  0
  9 17  1  0
  9 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  1  6
 17 22  2  0
 11 15  1  0
 12 13  2  0
 16 17  1  0
M  END
> <Source_Id>
C09496

> <Synonyms>
Linifolin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linifolin A

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6497

> <Molecular_Formula>
C17H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.131075

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    4.9440  -11.2316    0.0000 C   0  0  1  0  0  0
    4.1626  -11.4419    0.0000 C   0  0  1  0  0  0
    5.3674  -10.5365    0.0000 C   0  0  2  0  0  0
    5.3880  -11.9137    0.0000 C   0  0
    3.1262  -11.1047    0.0000 C   0  0
    4.1212  -12.2509    0.0000 O   0  0
    6.1487  -10.7496    0.0000 O   0  0
    5.3708   -9.7241    0.0000 C   0  0
    4.8784  -12.5398    0.0000 C   0  0
    6.2004  -11.9551    0.0000 C   0  0
    2.5552  -10.5296    0.0000 C   0  0  1  0  0  0
    6.8473  -10.3434    0.0000 C   0  0
    4.6654   -9.3111    0.0000 C   0  0
    5.0922  -13.3246    0.0000 O   0  0
    2.5552   -9.7172    0.0000 C   0  0
    7.5500  -10.7461    0.0000 C   0  0
    6.8439   -9.5276    0.0000 O   0  0
    3.9592   -9.7172    0.0000 C   0  0
    4.6689   -8.4987    0.0000 C   0  0
    3.2607   -9.3076    0.0000 C   0  0
    2.2529  -11.2994    0.0000 O   0  0
    1.7981  -10.1857    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 21  1  0
 12 16  1  0
 12 17  2  0
 13 18  2  0
 13 19  1  0
 15 20  1  0
  6  9  1  0
 18 20  1  0
  5 21  1  0
  1  2  1  0
 11 22  1  1
M  END
> <Source_Id>
C09497

> <Synonyms>
Lipiferolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lipiferolide

> <Canonical_Smiles>
CC(=O)O[C@@H]1C\C(=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6498

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    5.0949  -12.5079    0.0000 C   0  0  1  0  0  0
    5.0949  -13.3121    0.0000 O   0  0
    6.4898  -13.3121    0.0000 C   0  0
    6.4898  -12.5079    0.0000 C   0  0
    5.7945  -12.1037    0.0000 C   0  0  2  0  0  0
    3.7171  -12.5074    0.0000 C   0  0  1  0  0  0
    4.4073  -12.1020    0.0000 C   0  0  1  0  0  0
    3.0165  -12.1020    0.0000 C   0  0  2  0  0  0
    3.0199  -12.9164    0.0000 O   0  0
    3.7068  -13.3108    0.0000 C   0  0
    4.4108  -11.2987    0.0000 C   0  0  2  0  0  0
    3.0165  -11.2987    0.0000 C   0  0
    3.7171  -10.8974    0.0000 C   0  0  2  0  0  0
    5.1072  -10.9009    0.0000 C   0  0
    4.4039  -10.4954    0.0000 C   0  0
    5.8009  -11.3056    0.0000 C   0  0
    3.7068  -10.0941    0.0000 O   0  0
    7.1879  -12.1043    0.0000 C   0  0
    7.0565  -13.8829    0.0000 O   0  0
  1  2  1  6
  3  4  1  0
  4  5  1  0
  7  6  1  1
  6  8  1  0
  6  9  1  0
  6 10  1  1
  7  1  1  0
  7 11  1  0
  8 12  1  6
 11 13  1  0
 11 14  1  0
 11 15  1  1
  5 16  1  1
 13 17  1  6
  8  9  1  0
 12 13  1  0
 14 16  1  0
  5  1  1  0
  4 18  2  0
  2  3  1  0
  3 19  2  0
M  END
> <Source_Id>
C09498

> <Synonyms>
Ludovicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ludovicin A

> <Canonical_Smiles>
C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]1[C@]4(C)O[C@@H]4C[C@@H]2O

> <MMDid>
6499

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    6.3500  -12.0542    0.0000 O   0  0
    7.1895  -11.6000    0.0000 C   0  0
    7.9039  -12.0125    0.0000 C   0  0
    7.1895  -10.7750    0.0000 O   0  0
    4.2893  -12.2619    0.0000 C   0  0  2  0  0  0
    3.7652  -11.6227    0.0000 C   0  0  2  0  0  0
    5.1234  -12.2533    0.0000 C   0  0  1  0  0  0
    4.0393  -13.0610    0.0000 O   0  0
    3.9384  -10.8164    0.0000 C   0  0
    2.9441  -11.7084    0.0000 C   0  0  2  0  0  0
    5.6283  -11.5928    0.0000 C   0  0  2  0  0  0
    5.3899  -13.0450    0.0000 C   0  0  1  0  0  0
    4.7222  -13.5431    0.0000 C   0  0
    4.6828  -10.4433    0.0000 C   0  0
    3.2214  -10.4023    0.0000 C   0  0
    2.6088  -10.9551    0.0000 C   0  0
    2.9139  -12.5264    0.0000 C   0  0
    2.2143  -12.0906    0.0000 O   0  0
    5.4341  -10.7893    0.0000 C   0  0
    6.0931  -13.4749    0.0000 C   0  0
    4.7314  -14.3696    0.0000 O   0  0
    4.6687   -9.6179    0.0000 C   0  0
  2  3  1  0
  1  2  1  0
  2  4  2  0
  5  6  1  0
  7  5  1  1
  5  8  1  6
  6  9  1  1
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 10 18  1  6
 11 19  1  0
 11  1  1  6
 12 20  1  6
 13 21  2  0
 14 22  1  0
 12 13  1  0
 14 19  1  0
 15 16  2  0
M  END
> <Source_Id>
C09499
LMPR0103410003

> <Synonyms>
Matricin
LMPR0103410003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Matricin

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@](C)(O)[C@@H]3[C@H]2OC1=O)C)OC(=O)C

> <MMDid>
6500

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   18.3145  -14.3191    0.0000 C   0  0  1  0  0  0
   19.1435  -14.2860    0.0000 C   0  0  2  0  0  0
   18.7049  -13.5646    0.0000 O   0  0
   15.4196  -11.8644    0.0000 C   0  0
   14.5802  -11.8600    0.0000 C   0  0  2  0  0  0
   16.1477  -12.2850    0.0000 C   0  0
   13.8474  -12.2712    0.0000 C   0  0  1  0  0  0
   13.8564  -11.4331    0.0000 O   0  0
   16.3534  -13.0964    0.0000 C   0  0  1  0  0  0
   13.6765  -13.0582    0.0000 C   0  0
   16.1340  -13.8990    0.0000 C   0  0  2  0  0  0
   14.3464  -13.4933    0.0000 C   0  0
   12.8015  -13.0504    0.0000 C   0  0
   15.3964  -14.3089    0.0000 C   0  0  2  0  0  0
   14.5630  -14.3011    0.0000 C   0  0  2  0  0  0
   15.6385  -15.1076    0.0000 C   0  0
   14.2925  -15.0909    0.0000 O   0  0
   14.9566  -15.5873    0.0000 C   0  0
   16.4330  -15.3794    0.0000 C   0  0
   14.9475  -16.4254    0.0000 O   0  0
   16.8094  -11.7825    0.0000 C   0  0
   17.5780  -12.1069    0.0000 O   0  0
   16.7066  -10.9556    0.0000 O   0  0
   18.2439  -11.6044    0.0000 C   0  0
   16.8701  -14.3334    0.0000 O   0  0
   17.5899  -13.9116    0.0000 C   0  0
   17.5839  -13.1616    0.0000 O   0  0
   16.9042  -12.6667    0.0000 O   0  0
   19.8225  -13.8492    0.0000 C   0  0
   17.8161  -14.9882    0.0000 C   0  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 15 12  1  6
 14 16  1  1
 15 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  2  0
  7  8  1  6
 14 15  1  0
 17 18  1  0
  1  2  1  0
  6 21  1  0
  1  3  1  0
 21 22  1  0
  3  2  1  0
 21 23  2  0
 22 24  1  0
  5  4  1  6
 11 25  1  1
  4  6  2  0
 25 26  1  0
  5  7  1  0
 26 27  2  0
  5  8  1  0
  9 28  1  6
  1 26  1  6
  6  9  1  0
  2 29  1  6
  7 10  1  0
  1 30  1  1
M  END
> <Source_Id>
C09500

> <Synonyms>
Melampodin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melampodin A

> <Canonical_Smiles>
COC(=O)\C\1=C\[C@H]2O[C@H]2\C(=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]1O)\C

> <MMDid>
6501

> <Molecular_Formula>
C21H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.142035

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    5.6495  -12.2049    0.0000 O   0  0
    6.3849  -11.7215    0.0000 C   0  0
    7.0827  -12.1257    0.0000 C   0  0  1  0  0  0
    6.3849  -10.9174    0.0000 O   0  0
    7.7805  -11.7215    0.0000 C   0  0  1  0  0  0
    8.4783  -12.1257    0.0000 O   0  0
    7.4827  -12.9799    0.0000 O   0  0
    9.1761  -11.7215    0.0000 C   0  0
    9.8697  -12.1257    0.0000 C   0  0
    9.1761  -10.9174    0.0000 O   0  0
    4.8375  -11.8917    0.0000 C   0  0  1  0  0  0
    4.2767  -12.4408    0.0000 C   0  0  2  0  0  0
    4.9975  -11.0708    0.0000 C   0  0  2  0  0  0
    3.4756  -12.4290    0.0000 C   0  0  1  0  0  0
    4.5138  -13.2061    0.0000 C   0  0
    4.5888  -10.2987    0.0000 C   0  0
    5.2567  -10.3915    0.0000 O   0  0
    3.0440  -11.6402    0.0000 C   0  0
    3.2184  -13.1872    0.0000 O   0  0
    3.8591  -13.6670    0.0000 C   0  0
    5.2737  -13.4706    0.0000 C   0  0
    3.8193   -9.8530    0.0000 C   0  0
    4.8586   -9.6937    0.0000 C   0  0
    6.0920  -10.1764    0.0000 C   0  0
    2.2705  -11.2321    0.0000 C   0  0
    3.8444  -14.4740    0.0000 O   0  0
    2.9548   -9.8582    0.0000 C   0  0  2  0  0  0
    5.6611   -9.7007    0.0000 O   0  0
    4.4623   -8.9965    0.0000 O   0  0
    6.4202   -9.4380    0.0000 C   0  0
    6.9121  -10.5385    0.0000 O   0  0
    2.4494  -10.4817    0.0000 C   0  0  1  0  0  0
    1.3757  -11.2306    0.0000 C   0  0
    2.1603   -9.7318    0.0000 O   0  0
    6.0673   -9.0106    0.0000 C   0  0
    6.5429  -12.8171    0.0000 C   0  0
    7.8055  -10.9465    0.0000 C   0  0
  5  6  1  0
  1  2  1  0
  3  7  1  1
  2  4  2  0
  6  8  1  0
  8  9  1  0
  3  5  1  0
 11 12  1  0
 11 13  1  0
 11  1  1  1
 12 14  1  0
 12 15  1  1
 13 16  1  0
 13 17  1  6
 14 18  1  6
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  2  0
 20 26  2  0
 27 22  1  6
 23 28  1  0
 23 29  2  0
 24 30  1  0
 24 31  2  0
 25 32  1  0
 25 33  1  0
 27 34  1  0
 28 35  1  0
 19 20  1  0
 27 32  1  0
 32 34  1  6
  8 10  2  0
  3 36  1  6
  2  3  1  0
  5 37  1  6
M  END
> <Source_Id>
C09501

> <Synonyms>
Melampodinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melampodinin

> <Canonical_Smiles>
COC(=O)\C\1=C\[C@H]2O[C@H]2\C(=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(=O)C)[C@H]1OC(=O)C)\C

> <MMDid>
6502

> <Molecular_Formula>
C25H30O12

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.17373

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    4.8999  -10.6439    0.0000 C   0  0  2  0  0  0
    4.7275  -11.4576    0.0000 C   0  0  1  0  0  0
    5.7240  -10.5611    0.0000 C   0  0  1  0  0  0
    4.0964  -10.4370    0.0000 C   0  0
    4.6826   -9.8404    0.0000 O   0  0
    5.4447  -11.8680    0.0000 C   0  0  1  0  0  0
    4.0068  -11.8680    0.0000 C   0  0  1  0  0  0
    4.0033  -11.0404    0.0000 C   0  0
    6.0585  -11.3128    0.0000 C   0  0  1  0  0  0
    6.5413  -10.6404    0.0000 O   0  0
    5.4447  -12.6990    0.0000 C   0  0  2  0  0  0
    6.1585  -12.2818    0.0000 O   0  0
    4.0068  -12.6990    0.0000 C   0  0  1  0  0  0
    3.2861  -11.4576    0.0000 O   0  0
    4.7275  -13.1163    0.0000 C   0  0  1  0  0  0
    4.0171  -13.4318    0.0000 O   0  0
    4.7309  -13.9439    0.0000 C   0  0
    4.6871  -12.3474    0.0000 O   0  0
    6.1030  -13.8491    0.0000 O   0  0
    4.1378  -14.5266    0.0000 C   0  0
    5.3171  -14.5266    0.0000 C   0  0
    5.4348  -13.4311    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  6
  6 11  1  0
  6 12  1  6
  7 13  1  0
  7 14  1  1
 15 11  1  0
 13 16  1  1
 15 17  1  6
 15 18  1  1
 22 19  2  0
 17 20  1  0
 17 21  2  0
  4  5  1  0
  6  9  1  0
  9 10  1  6
 13 15  1  0
 22 16  1  0
 11 22  1  1
M  END
> <Source_Id>
C09502

> <Synonyms>
Mellitoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mellitoxin

> <Canonical_Smiles>
CC(=C)[C@]1(O)[C@H]2OC(=O)[C@@H]1[C@]3(O)[C@H]4O[C@H]4[C@]5(CO5)[C@]3(C)[C@@H]2O

> <MMDid>
6503

> <Molecular_Formula>
C15H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.105255

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    0.6552   -0.2138    0.0000 C   0  0  2  0  0  0
    0.7310    0.6172    0.0000 C   0  0  1  0  0  0
   -0.0414   -0.6690    0.0000 C   0  0
    1.4207   -0.5379    0.0000 C   0  0
    0.1379    1.1931    0.0000 C   0  0
    1.5414    0.8000    0.0000 O   0  0
   -0.8310   -0.4034    0.0000 C   0  0  2  0  0  0
    1.9690    0.0862    0.0000 C   0  0
    1.6035   -1.3448    0.0000 C   0  0
   -0.6862    1.0828    0.0000 C   0  0  2  0  0  0
   -1.1172    0.3724    0.0000 C   0  0  2  0  0  0
   -1.4793   -0.9138    0.0000 C   0  0
    2.7897    0.0138    0.0000 O   0  0
   -1.1379    1.7724    0.0000 C   0  0
   -1.9414    0.3379    0.0000 C   0  0
   -2.1655   -0.4552    0.0000 C   0  0
   -1.4483   -1.7379    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  6
 11 15  1  1
 12 16  1  0
 12 17  2  0
  6  8  1  0
 10 11  1  0
 15 16  2  0
M  END
> <Source_Id>
C09503

> <Synonyms>
Mexicanin E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mexicanin E

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1C=CC3=O

> <MMDid>
6504

> <Molecular_Formula>
C14H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.109945

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   -0.7828   -0.2552    0.0000 C   0  0  2  0  0  0
   -1.0621    0.5207    0.0000 C   0  0  2  0  0  0
    0.0069   -0.5207    0.0000 C   0  0  1  0  0  0
   -1.4345   -0.7621    0.0000 C   0  0
   -0.7897   -1.0793    0.0000 C   0  0
   -0.6276    1.2276    0.0000 C   0  0  1  0  0  0
   -1.8897    0.4931    0.0000 C   0  0
    0.7000   -0.0655    0.0000 C   0  0  1  0  0  0
    0.0000   -1.3414    0.0000 O   0  0
   -2.1172   -0.3000    0.0000 C   0  0
   -1.4069   -1.5862    0.0000 O   0  0
    0.1931    1.3345    0.0000 C   0  0
   -1.0759    1.9207    0.0000 C   0  0
    0.7828    0.7552    0.0000 C   0  0  2  0  0  0
    1.4552   -0.4000    0.0000 C   0  0
    1.5897    0.9276    0.0000 O   0  0
    2.0069    0.2138    0.0000 C   0  0
    1.6276   -1.2069    0.0000 C   0  0
    2.8276    0.1310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  6
  8 14  1  0
  8 15  1  1
 14 16  1  6
 15 17  1  0
 15 18  2  0
 17 19  2  0
  7 10  2  0
 12 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09504

> <Synonyms>
Mexicanin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mexicanin I

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6505

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.9934  -12.3839    0.0000 C   0  0  1  0  0  0
    4.2762  -11.9667    0.0000 O   0  0
    4.9900  -13.2115    0.0000 C   0  0
    3.5555  -12.3770    0.0000 C   0  0
    4.2693  -13.6253    0.0000 C   0  0
    3.5520  -13.2046    0.0000 C   0  0
    2.8382  -11.9633    0.0000 C   0  0
    2.8382  -13.6219    0.0000 C   0  0
    2.1210  -12.3770    0.0000 C   0  0
    2.1210  -13.2046    0.0000 C   0  0
    1.4038  -11.9633    0.0000 O   0  0
    5.7094  -11.9740    0.0000 C   0  0
    6.4279  -12.3908    0.0000 C   0  0
    5.7141  -11.1460    0.0000 C   0  0
    7.1486  -11.9805    0.0000 C   0  0
    6.4348  -10.7322    0.0000 C   0  0
    7.1520  -11.1529    0.0000 C   0  0
    7.8658  -10.7391    0.0000 O   0  0
    8.5831  -11.1564    0.0000 C   0  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  5  6  1  0
  9 10  1  0
  1 12  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  6  8  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 16 17  1  0
M  END
> <Source_Id>
C09505

> <Synonyms>
Broussin
 7-Hydroxy-4'-methoxyflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Broussin

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2CCc3ccc(O)cc3O2

> <MMDid>
6506

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   15.1262  -14.9888    0.0000 C   0  0  2  0  0  0
   15.6467  -15.6400    0.0000 C   0  0  2  0  0  0
   15.3212  -14.1751    0.0000 C   0  0  2  0  0  0
   14.5212  -14.4189    0.0000 O   0  0
   16.4757  -15.6422    0.0000 C   0  0  2  0  0  0
   15.3856  -16.4275    0.0000 O   0  0
   16.0714  -13.8195    0.0000 C   0  0
   14.8655  -13.4451    0.0000 C   0  0
   16.7292  -16.4324    0.0000 C   0  0
   16.9941  -14.9961    0.0000 C   0  0
   16.0558  -16.9214    0.0000 C   0  0
   16.1908  -13.0040    0.0000 C   0  0
   17.5143  -16.6910    0.0000 C   0  0
   16.8136  -14.1858    0.0000 C   0  0
   16.0536  -17.7455    0.0000 O   0  0
   17.0015  -12.8625    0.0000 C   0  0  2  0  0  0
   17.3909  -13.5928    0.0000 C   0  0  2  0  0  0
   17.8259  -12.8891    0.0000 O   0  0
   18.2224  -13.5877    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 12  1  1
 14 17  1  0
 16 18  1  0
 17 19  1  1
  3  4  1  0
  9 11  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C09506

> <Synonyms>
Michelenolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Michelenolide

> <Canonical_Smiles>
C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]4O[C@]4(C)CC[C@H]1O2

> <MMDid>
6507

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    5.3252  -13.0581    0.0000 C   0  0  2  0  0  0
    5.8635  -13.6998    0.0000 C   0  0  2  0  0  0
    5.4929  -12.2443    0.0000 C   0  0
    4.5062  -13.1436    0.0000 C   0  0  2  0  0  0
    6.6983  -13.6758    0.0000 C   0  0  2  0  0  0
    5.6318  -14.4999    0.0000 O   0  0
    6.2351  -11.8613    0.0000 C   0  0
    4.7730  -11.8357    0.0000 C   0  0
    4.1622  -12.3963    0.0000 C   0  0
    4.2845  -13.9336    0.0000 C   0  0
    3.7860  -13.5435    0.0000 O   0  0
    6.9811  -14.4590    0.0000 C   0  0
    7.2007  -13.0072    0.0000 C   0  0
    6.3196  -14.9697    0.0000 C   0  0
    6.9953  -12.2015    0.0000 C   0  0
    6.2135  -11.0359    0.0000 C   0  0
    7.7735  -14.6902    0.0000 C   0  0
    6.3459  -15.7938    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  4 11  1  6
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  2  0
 14 18  2  0
  8  9  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C09507

> <Synonyms>
Micheliolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Micheliolide

> <Canonical_Smiles>
CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1

> <MMDid>
6508

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   -0.6793   -0.3172    0.0000 C   0  0  2  0  0  0
   -0.9621    0.4414    0.0000 C   0  0  1  0  0  0
    0.1000   -0.5655    0.0000 C   0  0
   -1.3103   -0.8241    0.0000 C   0  0
   -0.6862   -1.1207    0.0000 C   0  0
   -1.7724    0.4034    0.0000 C   0  0  1  0  0  0
   -0.5483    1.1448    0.0000 C   0  0  1  0  0  0
    0.7759   -0.1138    0.0000 C   0  0  1  0  0  0
   -1.9862   -0.3759    0.0000 C   0  0
   -1.2759   -1.6310    0.0000 O   0  0
   -1.5690   -0.3759    0.0000 O   0  0
    0.2552    1.2586    0.0000 C   0  0
   -1.0000    1.8103    0.0000 C   0  0
    0.8414    0.7000    0.0000 C   0  0  1  0  0  0
    1.5310   -0.4310    0.0000 C   0  0
    1.6379    0.8897    0.0000 O   0  0
    2.0621    0.1897    0.0000 C   0  0
    1.7172   -1.2138    0.0000 C   0  0
    2.8690    0.1276    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  8  3  1  1
  4  9  1  0
  4 10  2  0
  5 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
  8 15  1  0
 14 16  1  1
 15 17  1  0
 15 18  2  0
 17 19  2  0
  6  9  1  0
  6 11  1  1
 12 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09508

> <Synonyms>
Microhelenin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Microhelenin A

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]34CO[C@H](CC3=O)[C@@H]14

> <MMDid>
6509

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   -0.0621    0.1690    0.0000 C   0  0  1  0  0  0
    0.6552    0.5966    0.0000 C   0  0  1  0  0  0
   -0.8414    0.4586    0.0000 C   0  0  1  0  0  0
   -0.0655   -0.6517    0.0000 O   0  0
    0.7552    1.4241    0.0000 C   0  0  1  0  0  0
    1.4103    0.2448    0.0000 C   0  0  1  0  0  0
   -1.0966    1.2448    0.0000 C   0  0  2  0  0  0
   -1.5172   -0.0241    0.0000 C   0  0
   -0.8483   -0.3655    0.0000 C   0  0
    0.3448   -1.3655    0.0000 C   0  0
    0.1828    2.0241    0.0000 C   0  0
    1.5759    1.5828    0.0000 O   0  0
    1.9793    0.8517    0.0000 C   0  0
    1.5655   -0.5655    0.0000 C   0  0
   -0.6414    1.9414    0.0000 C   0  0  1  0  0  0
   -1.9241    1.2483    0.0000 C   0  0
   -2.1828    0.4621    0.0000 C   0  0
   -1.5207   -0.8483    0.0000 O   0  0
   -0.0621   -2.0793    0.0000 C   0  0
    1.1724   -1.3655    0.0000 O   0  0
    2.7966    0.7517    0.0000 O   0  0
   -1.0690    2.6483    0.0000 C   0  0
    0.3517   -2.7897    0.0000 C   0  0
   -0.8862   -2.0793    0.0000 C   0  0
   -0.0586   -3.5034    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 13 21  2  0
 15 22  1  6
 19 23  2  0
 19 24  1  0
 23 25  1  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C09509

> <Synonyms>
Microhelenin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Microhelenin C

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C

> <MMDid>
6510

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910582D

 36 42  0  0  1  0            999 V2000
    0.2552    0.4793    0.0000 C   0  0  1  0  0  0
    0.4759   -0.7586    0.0000 C   0  0  2  0  0  0
   -0.4862    0.8207    0.0000 C   0  0  2  0  0  0
   -0.3621   -0.8828    0.0000 C   0  0
    0.8034    1.0793    0.0000 C   0  0
    0.3552   -1.5517    0.0000 C   0  0  1  0  0  0
    1.1793   -0.3552    0.0000 C   0  0
   -0.2379   -0.3966    0.0000 C   0  0
   -0.3897    1.6241    0.0000 C   0  0  2  0  0  0
   -1.1759    0.3931    0.0000 C   0  0  1  0  0  0
   -0.4345   -1.6793    0.0000 C   0  0  2  0  0  0
    0.4034    1.7862    0.0000 O   0  0
    1.5966    0.9897    0.0000 O   0  0
    0.9069   -2.1483    0.0000 C   0  0  1  0  0  0
    1.9345   -0.6483    0.0000 C   0  0  1  0  0  0
   -0.8034   -0.9690    0.0000 C   0  0
   -0.3655    0.3931    0.0000 O   0  0
   -0.9552    2.2034    0.0000 C   0  0
   -1.9379    0.6690    0.0000 C   0  0  1  0  0  0
   -1.1828   -0.4034    0.0000 O   0  0
    1.7103   -2.0828    0.0000 C   0  0
    0.6138   -2.8897    0.0000 C   0  0
    2.1655   -1.4138    0.0000 C   0  0  1  0  0  0
    2.5931   -0.1897    0.0000 C   0  0
   -1.7586    2.1138    0.0000 C   0  0  2  0  0  0
   -2.1966    1.4310    0.0000 C   0  0  2  0  0  0
   -2.5862    0.1931    0.0000 C   0  0
   -1.9448   -0.1310    0.0000 C   0  0
    2.9690   -1.4345    0.0000 O   0  0
    3.2310   -0.6724    0.0000 C   0  0
    2.6103    0.6103    0.0000 C   0  0
   -2.1828    2.7931    0.0000 C   0  0
   -2.9966    1.4207    0.0000 C   0  0
   -3.2414    0.6586    0.0000 C   0  0
   -2.5793   -0.6069    0.0000 O   0  0
    4.0000   -0.4448    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  1
  1  5  1  0
  6  2  1  6
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  0
 11  4  1  1
  5 12  1  0
  5 13  2  0
  6 14  1  0
 15  7  1  6
  8 16  1  0
  8 17  2  0
  9 18  1  1
 10 19  1  0
 10 20  1  6
 14 21  1  0
 14 22  1  1
 15 23  1  0
 15 24  1  0
 18 25  1  0
 19 26  1  0
 19 27  1  0
 19 28  1  1
 23 29  1  6
 24 30  1  0
 24 31  2  0
 25 32  1  6
 26 33  1  1
 27 34  1  0
 27 35  2  0
 30 36  2  0
  6 11  1  0
  9 12  1  0
 11 16  1  6
 21 23  1  0
 25 26  1  0
 29 30  1  0
 33 34  2  0
M  END
> <Source_Id>
C09510

> <Synonyms>
Microlenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Microlenin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C[C@H]4CC(=O)[C@@]35C[C@H]6[C@@H](C[C@@H](C)[C@H]45)OC(=O)C6=C)[C@H]2[C@H](O)[C@@]7(C)[C@H]1C=CC7=O

> <MMDid>
6511

> <Molecular_Formula>
C29H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.230455

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   16.1741  -12.5279    0.0000 C   0  0  1  0  0  0
   15.3396  -12.5425    0.0000 C   0  0  1  0  0  0
   16.6993  -13.1626    0.0000 C   0  0  1  0  0  0
   16.9859  -12.3874    0.0000 O   0  0
   14.8390  -13.2105    0.0000 C   0  0  2  0  0  0
   14.5110  -12.4450    0.0000 O   0  0
   16.5339  -13.9773    0.0000 C   0  0
   17.5332  -13.1590    0.0000 C   0  0
   15.0447  -14.0122    0.0000 C   0  0
   17.1185  -14.5535    0.0000 C   0  0  1  0  0  0
   15.8000  -14.3576    0.0000 C   0  0
   14.6285  -14.7292    0.0000 C   0  0
   16.7512  -15.2932    0.0000 C   0  0  2  0  0  0
   17.9400  -14.6779    0.0000 O   0  0
   15.9372  -15.1703    0.0000 C   0  0  2  0  0  0
   15.1398  -15.3783    0.0000 O   0  0
   13.8013  -14.7847    0.0000 O   0  0
   17.3409  -15.8751    0.0000 C   0  0
   18.0781  -15.4938    0.0000 C   0  0
   17.2198  -16.6957    0.0000 C   0  0
   18.8212  -15.8604    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  5  9  1  0
 10  7  1  6
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 15 11  1  6
 12 16  1  0
 12 17  2  0
 13 18  1  1
 14 19  1  0
 18 20  2  0
 19 21  2  0
  3  4  1  0
  5  6  1  1
 13 15  1  0
 15 16  1  0
 18 19  1  0
M  END
> <Source_Id>
C09511

> <Synonyms>
Mikanolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mikanolide

> <Canonical_Smiles>
C[C@]12C[C@@H]3OC(=O)C(=C)[C@H]3[C@@H]4OC(=O)C(=C4)[C@H]5O[C@H]5[C@@H]1O2

> <MMDid>
6512

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    4.9482  -12.3983    0.0000 C   0  0  1  0  0  0
    4.1668  -12.6086    0.0000 C   0  0  1  0  0  0
    5.3716  -11.7031    0.0000 C   0  0  2  0  0  0
    5.3922  -13.0803    0.0000 C   0  0
    3.1303  -12.2714    0.0000 C   0  0  2  0  0  0
    4.1254  -13.4176    0.0000 O   0  0
    5.3750  -10.8908    0.0000 C   0  0
    4.8826  -13.7065    0.0000 C   0  0
    6.2046  -13.1217    0.0000 C   0  0
    4.6695  -10.4777    0.0000 C   0  0
    5.0964  -14.4913    0.0000 O   0  0
    1.8048  -12.0025    0.0000 C   0  0
    3.9634  -10.8839    0.0000 C   0  0
    4.6730   -9.6654    0.0000 C   0  0
    3.2648  -10.4742    0.0000 C   0  0
    6.1362  -12.0121    0.0000 O   0  0
    6.8514  -11.5100    0.0000 C   0  0
    7.5542  -11.9128    0.0000 C   0  0
    6.8480  -10.6943    0.0000 O   0  0
    8.2598  -11.5035    0.0000 C   0  0
    7.5552  -12.7294    0.0000 C   0  0
    2.5619  -11.6958    0.0000 C   0  0
    2.5593  -10.8873    0.0000 C   0  0
    2.7020  -12.9656    0.0000 O   0  0
    3.2651   -9.6576    0.0000 O   0  0
  8 11  2  0
 22 12  1  0
 10 13  2  0
 10 14  1  0
 23 15  1  0
  6  8  1  0
 13 15  1  0
  3 16  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  2  5  1  0
 18 20  1  0
  2  6  1  6
 18 21  2  0
  3  7  1  0
  5 22  1  0
  4  8  1  0
 22 23  2  0
  4  9  2  0
  5 24  1  1
  7 10  1  0
 15 25  2  0
M  END
> <Source_Id>
C09512

> <Synonyms>
Molephantin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Molephantin

> <Canonical_Smiles>
CC(=C)C(=O)O[C@H]1C\C(=C\C(=O)\C=C(\C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12)\C

> <MMDid>
6513

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    4.9440  -12.4066    0.0000 C   0  0  1  0  0  0
    4.1543  -12.6169    0.0000 C   0  0  1  0  0  0
    5.3716  -11.7031    0.0000 C   0  0  2  0  0  0
    5.3922  -13.0928    0.0000 C   0  0
    3.1095  -12.2755    0.0000 C   0  0  2  0  0  0
    4.1129  -13.4342    0.0000 O   0  0
    5.3750  -10.8824    0.0000 C   0  0
    4.8784  -13.7273    0.0000 C   0  0
    6.2129  -13.1342    0.0000 C   0  0
    2.5302  -11.6962    0.0000 C   0  0
    4.6612  -10.4652    0.0000 C   0  0
    5.0922  -14.5204    0.0000 O   0  0
    2.5302  -10.8755    0.0000 C   0  0
    1.7715  -12.0066    0.0000 C   0  0
    3.9509  -10.8755    0.0000 C   0  0
    4.6647   -9.6445    0.0000 C   0  0
    3.2440  -10.4617    0.0000 C   0  0
    6.1029  -11.9746    0.0000 O   0  0
    6.8681  -11.5100    0.0000 C   0  0
    7.5750  -11.9169    0.0000 C   0  0
    6.8647  -10.6859    0.0000 O   0  0
    8.2889  -11.5035    0.0000 C   0  0
    7.5761  -12.7419    0.0000 C   0  0
    8.2911  -13.1535    0.0000 C   0  0
    3.2457   -9.6367    0.0000 O   0  0
    2.6779  -12.9786    0.0000 O   0  0
  5 10  1  0
  7 11  1  0
  8 12  2  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 13 17  1  0
  6  8  1  0
 15 17  1  0
  3 18  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
 18 19  1  0
 19 20  1  0
 19 21  2  0
  2  5  1  0
 20 22  1  0
  2  6  1  6
 20 23  2  0
  3  7  1  0
 23 24  1  0
  4  8  1  0
 17 25  2  0
  4  9  2  0
  5 26  1  1
M  END
> <Source_Id>
C09513

> <Synonyms>
Molephantinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Molephantinin

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1C\C(=C\C(=O)\C=C(\C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12)\C

> <MMDid>
6514

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   -0.0897    0.0621    0.0000 C   0  0  1  0  0  0
    0.6345    0.4690    0.0000 C   0  0  1  0  0  0
   -0.8621    0.3724    0.0000 C   0  0  1  0  0  0
   -0.0966   -0.7621    0.0000 O   0  0
    0.7621    1.2966    0.0000 C   0  0  1  0  0  0
    1.3793    0.0931    0.0000 C   0  0
   -1.0966    1.1655    0.0000 C   0  0  2  0  0  0
   -1.5414   -0.0931    0.0000 C   0  0
   -0.8690   -0.4483    0.0000 C   0  0
    0.3138   -1.4724    0.0000 C   0  0
    0.2034    1.9103    0.0000 C   0  0  1  0  0  0
    1.5862    1.4310    0.0000 O   0  0
    1.9690    0.6862    0.0000 C   0  0
    1.5138   -0.7207    0.0000 C   0  0
   -0.6241    1.8517    0.0000 C   0  0  1  0  0  0
   -1.9241    1.1862    0.0000 C   0  0
   -2.1966    0.4069    0.0000 C   0  0
   -1.5621   -0.9172    0.0000 O   0  0
   -0.0931   -2.1862    0.0000 C   0  0
    1.1379   -1.4724    0.0000 O   0  0
    0.4138    2.7103    0.0000 O   0  0
    2.7862    0.5586    0.0000 O   0  0
   -1.0448    2.5690    0.0000 C   0  0
    0.3172   -2.8966    0.0000 C   0  0
   -0.9172   -2.1862    0.0000 C   0  0
   -0.0897   -3.6103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  1  1
 13 22  2  0
 15 23  1  6
 19 24  2  0
 19 25  1  0
 24 26  1  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C09514

> <Synonyms>
Multigilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Multigilin

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@H](O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C

> <MMDid>
6515

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   17.0667  -10.5911    0.0000 C   0  0  1  0  0  0
   17.8949  -10.6276    0.0000 C   0  0  1  0  0  0
   16.5721   -9.9215    0.0000 C   0  0  1  0  0  0
   16.6255  -11.2872    0.0000 O   0  0
   18.4378   -9.9900    0.0000 C   0  0  1  0  0  0
   18.3317  -11.3384    0.0000 C   0  0
   16.7857   -9.1215    0.0000 C   0  0  2  0  0  0
   15.7477   -9.9643    0.0000 C   0  0
   16.1337  -10.6195    0.0000 C   0  0
   16.6031  -12.1119    0.0000 C   0  0
   18.2843   -9.1745    0.0000 C   0  0
   19.2099  -10.3081    0.0000 O   0  0
   19.1448  -11.1429    0.0000 C   0  0
   18.0191  -12.1017    0.0000 C   0  0
   17.5490   -8.7901    0.0000 C   0  0  1  0  0  0
   16.0932   -8.6744    0.0000 C   0  0
   15.4512   -9.1902    0.0000 C   0  0
   15.2947  -10.6532    0.0000 O   0  0
   15.8840  -12.5031    0.0000 C   0  0
   17.3065  -12.5415    0.0000 O   0  0
   18.9473   -8.6838    0.0000 O   0  0
   19.7725  -11.6756    0.0000 O   0  0
   17.5673   -7.9587    0.0000 C   0  0
   15.8588  -13.3261    0.0000 C   0  0
   15.1379  -13.7202    0.0000 C   0  0
   16.5619  -13.7578    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  2  0
 13 22  2  0
 15 23  1  6
 19 24  2  0
 24 25  1  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
 24 26  1  0
M  END
> <Source_Id>
C09515

> <Synonyms>
Multiradiatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Multiradiatin

> <Canonical_Smiles>
C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]3[C@H](OC(=O)C3=C)C1=O

> <MMDid>
6516

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   -0.0586    0.0586    0.0000 C   0  0  1  0  0  0
    0.6414    0.5172    0.0000 C   0  0  1  0  0  0
   -0.8517    0.3207    0.0000 C   0  0  1  0  0  0
   -0.0655   -0.7621    0.0000 O   0  0
    0.7103    1.3448    0.0000 C   0  0  1  0  0  0
    1.4069    0.1931    0.0000 C   0  0
   -1.1379    1.0966    0.0000 C   0  0  2  0  0  0
   -1.5000   -0.1897    0.0000 C   0  0
   -0.8586   -0.5034    0.0000 C   0  0
    0.3483   -1.4759    0.0000 C   0  0
    0.1138    1.9241    0.0000 C   0  0
    1.5207    1.5345    0.0000 O   0  0
    1.9517    0.8241    0.0000 C   0  0
    1.5931   -0.6103    0.0000 C   0  0
   -0.7069    1.8103    0.0000 C   0  0  1  0  0  0
   -1.9655    1.0621    0.0000 C   0  0
   -2.1862    0.2690    0.0000 C   0  0
   -1.4655   -1.0138    0.0000 O   0  0
   -0.0621   -2.1862    0.0000 C   0  0
    1.1724   -1.4724    0.0000 O   0  0
    0.3724    2.7069    0.0000 O   0  0
    2.7724    0.7517    0.0000 O   0  0
   -1.1621    2.5000    0.0000 C   0  0
    0.3517   -2.9000    0.0000 C   0  0
   -0.8862   -2.1897    0.0000 C   0  0
   -0.0586   -3.6138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  2  0
 13 22  2  0
 15 23  1  6
 19 24  2  0
 19 25  1  0
 24 26  1  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C09516

> <Synonyms>
Multistatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Multistatin

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C(=O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C

> <MMDid>
6517

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    3.2395  -12.7733    0.0000 C   0  0  2  0  0  0
    3.9391  -12.3474    0.0000 C   0  0  1  0  0  0
    2.4183  -12.7899    0.0000 C   0  0  1  0  0  0
    3.5087  -13.5490    0.0000 C   0  0
    3.9216  -11.5228    0.0000 C   0  0
    4.8113  -12.7771    0.0000 O   0  0
    1.7782  -12.3762    0.0000 C   0  0
    2.1815  -13.5792    0.0000 O   0  0
    2.8580  -14.0473    0.0000 C   0  0
    4.1489  -13.9387    0.0000 C   0  0
    3.4858  -10.8262    0.0000 C   0  0  1  0  0  0
    1.7573  -11.5526    0.0000 C   0  0
    2.8732  -14.8763    0.0000 O   0  0
    2.8255  -11.3124    0.0000 O   0  0
    3.2246  -10.0409    0.0000 C   0  0  2  0  0  0
    4.2768  -10.5849    0.0000 C   0  0
    2.1561  -10.8355    0.0000 C   0  0  2  0  0  0
    1.0366  -11.1175    0.0000 C   0  0
    2.4003  -10.0475    0.0000 C   0  0
    3.7090   -9.3663    0.0000 O   0  0
    1.5546  -10.2576    0.0000 O   0  0
    5.6436  -12.3250    0.0000 C   0  0
    6.3539  -12.7333    0.0000 C   0  0
    7.0684  -12.3250    0.0000 C   0  0
    6.3539  -13.5542    0.0000 C   0  0
    5.6436  -11.5042    0.0000 O   0  0
    7.0721  -11.5000    0.0000 C   0  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  2  0
 11  5  1  1
  7 12  2  0
  9 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  1  6
 17 12  1  1
 12 18  1  0
 15 19  1  0
 15 20  1  6
 17 21  1  6
  8  9  1  0
 14 17  1  0
 17 19  1  0
  6 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 23 24  2  0
  1  4  1  1
 23 25  1  0
  2  5  1  0
 22 26  2  0
  2  6  1  1
 24 27  1  0
M  END
> <Source_Id>
C09517

> <Synonyms>
Niveusin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Niveusin C

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6518

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   12.4958   -8.0804    0.0000 C   0  0  2  0  0  0
   11.6908   -7.8769    0.0000 C   0  0
   13.3042   -7.8632    0.0000 C   0  0  1  0  0  0
   12.4544   -8.9282    0.0000 O   0  0
   11.0999   -7.2873    0.0000 C   0  0
   13.9090   -7.2804    0.0000 C   0  0  2  0  0  0
   13.7628   -8.5647    0.0000 C   0  0
   13.2387   -9.2213    0.0000 C   0  0
   11.1033   -6.4515    0.0000 C   0  0  2  0  0  0
   13.9124   -6.4446    0.0000 C   0  0
   14.7061   -7.5692    0.0000 O   0  0
   14.5986   -8.6095    0.0000 C   0  0
   13.4559  -10.0295    0.0000 O   0  0
   11.8322   -6.0328    0.0000 C   0  0
   13.2320   -6.0224    0.0000 C   0  0
   15.4318   -7.1513    0.0000 C   0  0
   12.5130   -6.4405    0.0000 C   0  0
   16.1574   -7.5692    0.0000 C   0  0
   15.4318   -6.3154    0.0000 O   0  0
   16.8794   -7.1513    0.0000 C   0  0
   10.3277   -7.5992    0.0000 C   0  0
   10.3825   -6.0270    0.0000 O   0  0
   16.1582   -8.4026    0.0000 C   0  0
   13.2284   -5.1903    0.0000 C   0  0
   15.4399   -8.8158    0.0000 C   0  0
  6 10  1  0
  6 11  1  6
  7 12  2  0
  8 13  2  0
 14  9  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  1  0
  7  8  1  0
 15 17  2  0
  5 21  1  0
  1  2  1  6
  9 22  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
 18 23  2  0
  3  7  1  1
  4  8  1  0
 15 24  1  0
 23 25  1  0
  5  9  1  0
M  END
> <Source_Id>
C09518

> <Synonyms>
Nobilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nobilin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1C\C(=C\C[C@H](O)\C(=C/[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6519

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   15.7088  -14.8487    0.0000 C   0  0  2  0  0  0
   15.7054  -15.6745    0.0000 C   0  0
   15.7123  -14.0306    0.0000 C   0  0  1  0  0  0
   15.0011  -15.2654    0.0000 C   0  0
   17.1458  -14.0341    0.0000 C   0  0
   16.4304  -13.6140    0.0000 C   0  0
   15.0011  -13.6140    0.0000 C   0  0
   14.2830  -14.8487    0.0000 C   0  0
   14.2830  -14.0306    0.0000 C   0  0  2  0  0  0
   13.5718  -13.6106    0.0000 C   0  0
   17.1382  -14.8598    0.0000 C   0  0  1  0  0  0
   16.4221  -15.2741    0.0000 C   0  0  2  0  0  0
   16.5990  -16.0849    0.0000 C   0  0
   17.4235  -16.1701    0.0000 O   0  0
   17.7590  -15.4096    0.0000 C   0  0
   16.0281  -16.7205    0.0000 O   0  0
  3  6  1  6
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  6
  5  6  2  0
  8  9  1  0
 12  1  1  0
 12  2  1  1
  1  3  1  0
  1  4  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  6
 11  5  1  0
 13 16  2  0
M  END
> <Source_Id>
C09519

> <Synonyms>
Oblongolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oblongolide

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]3COC(=O)[C@]23C

> <MMDid>
6520

> <Molecular_Formula>
C14H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.14633

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    4.0693  -12.3943    0.0000 C   0  0  1  0  0  0
    3.2375  -12.3976    0.0000 C   0  0  1  0  0  0
    4.5883  -11.7415    0.0000 C   0  0  2  0  0  0
    4.3298  -13.1841    0.0000 C   0  0
    2.7170  -11.7419    0.0000 C   0  0
    2.9843  -13.1892    0.0000 O   0  0
    4.4055  -10.9308    0.0000 C   0  0
    3.6597  -13.6735    0.0000 C   0  0
    5.1155  -13.4341    0.0000 C   0  0
    1.8942  -11.8087    0.0000 C   0  0
    3.6539  -10.5739    0.0000 C   0  0
    3.6632  -14.4975    0.0000 O   0  0
    1.5694  -11.0509    0.0000 C   0  0
    1.4677  -12.5151    0.0000 C   0  0
    2.9043  -10.9344    0.0000 C   0  0
    3.6551   -9.7485    0.0000 C   0  0
    2.1948  -10.5063    0.0000 C   0  0
    1.8469  -13.1819    0.0000 O   0  0
    5.3717  -12.1423    0.0000 O   0  0
    6.0753  -11.7850    0.0000 C   0  0
    6.7857  -12.1988    0.0000 C   0  0
    6.0753  -10.9609    0.0000 O   0  0
    7.4995  -11.7850    0.0000 C   0  0
    6.7857  -13.0230    0.0000 C   0  0
    8.2133  -12.1988    0.0000 O   0  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  1  0
  8 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
  6  8  1  0
 15 17  1  0
  3 19  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
M  END
> <Source_Id>
C09520

> <Synonyms>
Onopordopicrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Onopordopicrin

> <Canonical_Smiles>
C\C\1=C/CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO)\CO

> <MMDid>
6521

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    4.6260  -12.7641    0.0000 C   0  0  2  0  0  0
    5.3251  -12.3396    0.0000 C   0  0  1  0  0  0
    3.8080  -12.7766    0.0000 C   0  0  1  0  0  0
    4.8978  -13.5391    0.0000 C   0  0
    5.3082  -11.5192    0.0000 C   0  0
    6.2556  -12.7617    0.0000 O   0  0
    3.1734  -12.3657    0.0000 C   0  0
    3.5728  -13.5615    0.0000 O   0  0
    4.2424  -14.0262    0.0000 C   0  0
    5.6007  -13.9132    0.0000 C   0  0
    4.8731  -10.8222    0.0000 C   0  0  1  0  0  0
    3.1532  -11.5462    0.0000 C   0  0
    4.2559  -14.8476    0.0000 O   0  0
    4.2133  -11.3111    0.0000 O   0  0
    4.6126  -10.0409    0.0000 C   0  0  2  0  0  0
    5.4769  -10.3649    0.0000 C   0  0
    3.5466  -10.8270    0.0000 C   0  0  2  0  0  0
    2.2975  -11.0269    0.0000 C   0  0
    3.7925  -10.0468    0.0000 C   0  0
    5.0934   -9.3750    0.0000 O   0  0
    2.9530  -10.2560    0.0000 O   0  0
    6.9645  -12.3500    0.0000 C   0  0
    7.6706  -12.7583    0.0000 C   0  0
    8.3767  -12.3500    0.0000 C   0  0
    7.6706  -13.5792    0.0000 C   0  0
    6.9645  -11.5333    0.0000 O   0  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  2  0
 11  5  1  1
  7 12  2  0
  9 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  1  6
 17 12  1  1
 12 18  1  0
 15 19  1  0
 15 20  1  6
 17 21  1  6
  8  9  1  0
 14 17  1  0
 17 19  1  0
  6 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 23 24  1  0
  1  4  1  1
 23 25  1  0
  2  5  1  0
 22 26  2  0
M  END
> <Source_Id>
C09521

> <Synonyms>
Orizabin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orizabin

> <Canonical_Smiles>
CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6522

> <Molecular_Formula>
C19H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.167855

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    4.5016  -12.7093    0.0000 C   0  0  2  0  0  0
    5.3290  -12.6989    0.0000 C   0  0  1  0  0  0
    4.2633  -13.5043    0.0000 O   0  0
    3.9763  -12.0650    0.0000 C   0  0
    5.8345  -12.0407    0.0000 C   0  0  1  0  0  0
    5.6003  -13.4811    0.0000 C   0  0
    4.9394  -13.9783    0.0000 C   0  0
    3.1571  -12.1459    0.0000 C   0  0
    5.6439  -11.2383    0.0000 C   0  0
    6.6389  -12.2124    0.0000 O   0  0
    6.3834  -13.7192    0.0000 C   0  0
    4.9540  -14.7979    0.0000 O   0  0
    2.8237  -11.3936    0.0000 C   0  0
    2.7443  -12.8538    0.0000 C   0  0
    4.8932  -10.8926    0.0000 C   0  0
    3.4402  -10.8478    0.0000 C   0  0
    4.1511  -11.2622    0.0000 C   0  0
    4.8512  -10.1485    0.0000 C   0  0
    5.5991   -9.7296    0.0000 O   0  0
    6.4667  -10.2000    0.0000 C   0  0
    7.1770   -9.7875    0.0000 C   0  0
    6.4667  -11.0208    0.0000 O   0  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  2  0
  7 12  2  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
  6  7  1  0
 16 17  1  0
 18 19  1  0
  1  2  1  0
  1  3  1  6
 20 21  1  0
 20 19  1  0
  1  4  1  0
 20 22  2  0
M  END
> <Source_Id>
C09522

> <Synonyms>
Ovatifolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ovatifolin

> <Canonical_Smiles>
CC(=O)OC\C\1=C/CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1)\C

> <MMDid>
6523

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.3590  -11.8051    0.0000 C   0  0  1  0  0  0
    4.8737  -12.4654    0.0000 C   0  0  1  0  0  0
    4.5537  -10.9993    0.0000 C   0  0  1  0  0  0
    3.5357  -11.8645    0.0000 C   0  0
    3.9580  -12.5212    0.0000 C   0  0
    5.7054  -12.4696    0.0000 C   0  0  2  0  0  0
    4.6134  -13.2548    0.0000 O   0  0
    3.8481  -10.5647    0.0000 C   0  0
    5.3064  -10.6455    0.0000 C   0  0  2  0  0  0
    4.3205  -10.1987    0.0000 O   0  0
    3.2178  -11.1038    0.0000 C   0  0
    3.1028  -12.5669    0.0000 O   0  0
    5.9589  -13.2618    0.0000 C   0  0
    6.2304  -11.8216    0.0000 C   0  0
    5.2844  -13.7451    0.0000 C   0  0
    6.0549  -11.0092    0.0000 C   0  0
    5.3151   -9.8202    0.0000 C   0  0
    6.7422  -13.5188    0.0000 C   0  0
    5.2805  -14.5690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  2  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  9 16  1  0
  9 17  1  1
 13 18  2  0
 15 19  2  0
  8 11  2  0
 13 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C09523
LMPR0103420001

> <Synonyms>
Parthenin
LMPR0103420001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Parthenin

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C=C[C@@]13O

> <MMDid>
6524

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    1.5586    0.2862    0.0000 C   0  0
    0.8414   -0.1276    0.0000 C   0  0
    1.5586    1.1172    0.0000 C   0  0
    2.2793   -0.1241    0.0000 C   0  0
    0.1276    0.2897    0.0000 C   0  0
    0.8379    1.5310    0.0000 C   0  0
    2.2759    1.5345    0.0000 O   0  0
    2.9931    0.2897    0.0000 C   0  0
    0.1207    1.1138    0.0000 C   0  0
   -0.5931   -0.1241    0.0000 C   0  0
    3.7103   -0.1241    0.0000 C   0  0
   -0.5931   -0.9552    0.0000 C   0  0
    4.4276    0.2897    0.0000 C   0  0
    3.7103   -0.9517    0.0000 C   0  0
   -1.3103   -1.3724    0.0000 C   0  0
   -2.0276   -0.9552    0.0000 C   0  0
   -2.0276   -0.1241    0.0000 C   0  0
   -2.7414   -1.3724    0.0000 C   0  0
   -2.7414    0.2862    0.0000 C   0  0
   -1.3103    0.2862    0.0000 O   0  0
   -3.4621   -0.9552    0.0000 C   0  0
   -3.4621   -0.1241    0.0000 C   0  0
   -4.1793    0.2862    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  2  0
 22 23  1  0
  6  9  2  0
 21 22  1  0
M  END
> <Source_Id>
C09524

> <Synonyms>
Broussonin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Broussonin C

> <Canonical_Smiles>
CC(=CCc1cc(CCCc2ccc(O)cc2O)ccc1O)C

> <MMDid>
6525

> <Molecular_Formula>
C20H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.172545

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    1.3690   -0.3828    0.0000 C   0  0  2  0  0  0
    1.1207    0.4000    0.0000 C   0  0  1  0  0  0
    2.1414   -0.6793    0.0000 C   0  0
    0.7000   -0.8690    0.0000 C   0  0
    1.5793   -1.1759    0.0000 C   0  0
    0.2931    0.4034    0.0000 C   0  0  2  0  0  0
    1.5793    1.0897    0.0000 C   0  0  1  0  0  0
    2.8517   -0.2621    0.0000 C   0  0  1  0  0  0
    0.0345   -0.3828    0.0000 C   0  0
    0.7000   -1.6931    0.0000 O   0  0
   -0.4207    0.8207    0.0000 O   0  0
    2.4000    1.1621    0.0000 C   0  0
    1.1586    1.8000    0.0000 C   0  0
    2.9655    0.5621    0.0000 C   0  0  1  0  0  0
    3.6000   -0.6276    0.0000 C   0  0
   -1.1345    0.4069    0.0000 C   0  0  2  0  0  0
    3.7862    0.7069    0.0000 O   0  0
    4.1759   -0.0276    0.0000 C   0  0
    3.7448   -1.4379    0.0000 C   0  0
   -1.8517    0.8207    0.0000 O   0  0
   -1.1345   -0.4207    0.0000 C   0  0  1  0  0  0
    4.9931   -0.1414    0.0000 O   0  0
   -2.5655    0.4069    0.0000 C   0  0  1  0  0  0
   -1.8483   -0.8345    0.0000 C   0  0  2  0  0  0
   -0.4172   -0.8310    0.0000 O   0  0
   -2.5655   -0.4207    0.0000 C   0  0  2  0  0  0
   -3.2828    0.8172    0.0000 C   0  0
   -1.8483   -1.6586    0.0000 O   0  0
   -3.2793   -0.8345    0.0000 O   0  0
   -3.9966    0.4069    0.0000 O   0  0
   -4.7103    0.8207    0.0000 C   0  0
   -5.4207    0.4069    0.0000 C   0  0
   -4.7103    1.6448    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  8  3  1  1
  4  9  1  0
  4 10  2  0
  6 11  1  6
  7 12  1  0
  7 13  1  6
  8 14  1  0
  8 15  1  0
 16 11  1  1
 14 17  1  1
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 23 26  1  0
 23 27  1  1
 24 28  1  1
 26 29  1  6
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  6  9  1  0
 12 14  1  0
 17 18  1  0
 24 26  1  0
M  END
> <Source_Id>
C09525

> <Synonyms>
Paucin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paucin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1[C@H](CC3=O)O[C@@H]4O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
6526

> <Molecular_Formula>
C23H32O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.19955

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   14.6661  -14.7199    0.0000 C   0  0  2  0  0  0
   15.1851  -15.3685    0.0000 C   0  0  2  0  0  0
   14.8472  -13.9082    0.0000 C   0  0  2  0  0  0
   14.0557  -14.1609    0.0000 O   0  0
   16.0143  -15.3771    0.0000 C   0  0  1  0  0  0
   14.9194  -16.1566    0.0000 O   0  0
   15.6044  -13.5480    0.0000 C   0  0
   14.2280  -13.3644    0.0000 C   0  0
   16.5337  -14.7229    0.0000 C   0  0  1  0  0  0
   16.2647  -16.1713    0.0000 C   0  0
   15.5866  -16.6507    0.0000 C   0  0
   15.7166  -12.7311    0.0000 C   0  0
   16.3482  -13.9121    0.0000 C   0  0
   17.3124  -15.2043    0.0000 O   0  0
   17.0477  -16.4325    0.0000 C   0  0
   15.5775  -17.4750    0.0000 O   0  0
   16.5280  -12.5871    0.0000 C   0  0  2  0  0  0
   16.9202  -13.3128    0.0000 C   0  0
   18.0344  -14.8049    0.0000 C   0  0
   16.8871  -11.8437    0.0000 O   0  0
   17.6560  -13.3391    0.0000 C   0  0
   18.7363  -15.2294    0.0000 C   0  0
   18.0474  -13.9809    0.0000 O   0  0
   17.6751  -11.5743    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  1
 10 15  2  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  1
 18 21  2  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
  3  4  1  0
 10 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C09526

> <Synonyms>
1-Peroxyferolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Peroxyferolide

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13)OO

> <MMDid>
6527

> <Molecular_Formula>
C17H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.136555

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    6.2583  -12.5500    0.0000 O   0  0
    7.0103  -12.0625    0.0000 C   0  0
    7.7206  -12.4708    0.0000 C   0  0
    8.4309  -12.0625    0.0000 C   0  0
    7.7206  -13.2917    0.0000 C   0  0
    7.0103  -11.2417    0.0000 O   0  0
    4.9366  -12.8362    0.0000 C   0  0  1  0  0  0
    4.1109  -12.8268    0.0000 C   0  0  1  0  0  0
    5.3692  -12.2050    0.0000 C   0  0  2  0  0  0
    5.1877  -13.6217    0.0000 C   0  0
    3.4038  -12.4154    0.0000 C   0  0  1  0  0  0
    3.8484  -13.6122    0.0000 O   0  0
    5.3794  -11.3826    0.0000 C   0  0
    4.5164  -14.0988    0.0000 C   0  0
    5.9722  -13.8766    0.0000 C   0  0
    3.9038  -11.7623    0.0000 O   0  0
    2.6224  -12.1412    0.0000 C   0  0
    4.9652  -10.6686    0.0000 C   0  0
    4.5079  -14.9278    0.0000 O   0  0
    3.4316  -11.0825    0.0000 C   0  0  2  0  0  0
    2.6393  -11.3170    0.0000 C   0  0
    1.9461  -12.6167    0.0000 C   0  0
    4.1422  -10.6693    0.0000 C   0  0
    5.3834   -9.9598    0.0000 C   0  0
    3.2130  -10.2849    0.0000 O   0  0
    2.4214  -10.0669    0.0000 C   0  0
    1.8376  -10.6458    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  2  3  1  0
  2  6  2  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9  1  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  6
 11 17  1  0
 13 18  1  0
 14 19  2  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 20 25  1  1
 25 26  1  0
 26 27  1  0
 12 14  1  0
 20 21  1  0
 20 23  1  6
M  END
> <Source_Id>
C09527

> <Synonyms>
Phantomolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phantomolin

> <Canonical_Smiles>
CCO[C@]12O[C@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C\C(=C/1)\C)OC(=O)C(=C)C)C(=C2)C

> <MMDid>
6528

> <Molecular_Formula>
C21H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.17294

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    4.8513  -10.5159    0.0000 C   0  0  1  0  0  0
    4.8870  -11.2716    0.0000 C   0  0  1  0  0  0
    5.8594  -10.4026    0.0000 C   0  0  2  0  0  0
    5.2870   -9.9026    0.0000 O   0  0
    4.0194  -10.3491    0.0000 C   0  0
    5.5835  -11.6750    0.0000 C   0  0  1  0  0  0
    4.1835  -11.6784    0.0000 C   0  0  2  0  0  0
    5.5801  -10.8612    0.0000 C   0  0
    6.1870  -11.1371    0.0000 C   0  0
    3.5801  -11.1371    0.0000 O   0  0
    3.5076   -9.6957    0.0000 O   0  0
    5.5835  -12.4853    0.0000 C   0  0  2  0  0  0
    6.2835  -12.0784    0.0000 O   0  0
    4.1835  -12.4853    0.0000 C   0  0  1  0  0  0
    4.8870  -12.8888    0.0000 C   0  0  1  0  0  0
    5.6426  -13.1380    0.0000 C   0  0
    4.1835  -13.1811    0.0000 O   0  0
    4.8870  -13.7026    0.0000 C   0  0
    6.2676  -13.5555    0.0000 O   0  0
    5.5835  -14.1026    0.0000 C   0  0
    4.1835  -14.0991    0.0000 C   0  0
    4.8835  -14.5060    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 12 15  1  0
 12 16  1  1
 14 17  1  1
 15 18  1  6
 16 19  2  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
  3  4  1  0
  6  9  1  0
  7 10  1  1
 14 15  1  0
 16 17  1  0
M  END
> <Source_Id>
C09528

> <Synonyms>
Picrotin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picrotin

> <Canonical_Smiles>
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C

> <MMDid>
6529

> <Molecular_Formula>
C15H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.105255

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
    4.8930  -10.7151    0.0000 C   0  0  1  0  0  0
    4.8835  -11.4540    0.0000 C   0  0  1  0  0  0
    5.8517  -10.5892    0.0000 C   0  0  2  0  0  0
    5.2828  -10.0934    0.0000 O   0  0
    3.9194  -10.5858    0.0000 C   0  0
    5.5835  -11.8609    0.0000 C   0  0  1  0  0  0
    4.1876  -11.8609    0.0000 C   0  0  2  0  0  0
    5.5766  -11.0478    0.0000 C   0  0
    6.1828  -11.3195    0.0000 C   0  0
    3.5884  -11.3195    0.0000 O   0  0
    3.5159   -9.8865    0.0000 O   0  0
    5.5801  -12.6671    0.0000 C   0  0  2  0  0  0
    6.2793  -12.2602    0.0000 O   0  0
    4.1876  -12.6671    0.0000 C   0  0  1  0  0  0
    4.8870  -13.0698    0.0000 C   0  0  1  0  0  0
    5.5891  -13.3740    0.0000 C   0  0
    4.1751  -13.4137    0.0000 O   0  0
    4.8870  -13.8725    0.0000 C   0  0
    6.2516  -13.7421    0.0000 O   0  0
    4.1876  -14.2691    0.0000 C   0  0
    5.5835  -14.2725    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
 12 15  1  0
 12 16  1  1
 14 17  1  1
 15 18  1  6
 16 19  2  0
 18 20  1  0
 18 21  2  0
  3  4  1  0
  6  9  1  0
  7 10  1  1
 14 15  1  0
 16 17  1  0
M  END
> <Source_Id>
C09529

> <Synonyms>
Picrotoxinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picrotoxinin

> <Canonical_Smiles>
CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C

> <MMDid>
6530

> <Molecular_Formula>
C15H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.09469

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.1220  -11.8721    0.0000 C   0  0  1  0  0  0
    4.3147  -11.0672    0.0000 C   0  0  1  0  0  0
    4.6379  -12.5266    0.0000 C   0  0
    3.3003  -11.9365    0.0000 C   0  0  2  0  0  0
    5.0696  -10.7104    0.0000 C   0  0
    3.6114  -10.6374    0.0000 C   0  0  2  0  0  0
    5.4641  -12.5339    0.0000 C   0  0  1  0  0  0
    2.9844  -11.1744    0.0000 C   0  0
    2.8676  -12.6379    0.0000 C   0  0
    2.4762  -11.9062    0.0000 O   0  0
    5.8173  -11.0745    0.0000 C   0  0
    5.0750   -9.8872    0.0000 C   0  0
    3.5441   -9.8139    0.0000 O   0  0
    5.9895  -11.8857    0.0000 C   0  0  1  0  0  0
    5.9155  -13.2338    0.0000 C   0  0
    6.7676  -12.1873    0.0000 O   0  0
    6.7242  -13.0196    0.0000 C   0  0
    5.6192  -14.0031    0.0000 C   0  0
    7.3637  -13.5397    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
  4 10  1  6
  5 11  2  0
  5 12  1  0
  6 13  1  6
  7 14  1  0
  7 15  1  0
 14 16  1  1
 15 17  1  0
 15 18  2  0
 17 19  2  0
  6  8  1  0
 11 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09530

> <Synonyms>
Pleniradin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pleniradin

> <Canonical_Smiles>
CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@@H]1[C@@H](O)C[C@@]3(C)O

> <MMDid>
6531

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   -0.7966   -0.2345    0.0000 C   0  0  2  0  0  0
   -1.0517    0.5517    0.0000 C   0  0  2  0  0  0
   -0.0138   -0.5207    0.0000 C   0  0  2  0  0  0
   -1.4621   -0.7207    0.0000 C   0  0
   -0.8000   -1.0552    0.0000 C   0  0
   -0.6000    1.2483    0.0000 C   0  0  1  0  0  0
   -1.8793    0.5483    0.0000 C   0  0
    0.6931   -0.0931    0.0000 C   0  0  1  0  0  0
   -0.0207   -1.3448    0.0000 O   0  0
   -2.1310   -0.2379    0.0000 C   0  0
   -1.4586   -1.5448    0.0000 O   0  0
    0.2276    1.3310    0.0000 C   0  0
   -1.0276    1.9552    0.0000 C   0  0
    0.8000    0.7345    0.0000 C   0  0  1  0  0  0
    1.4483   -0.4517    0.0000 C   0  0  1  0  0  0
    1.6207    0.8862    0.0000 O   0  0
    2.0207    0.1552    0.0000 C   0  0
    1.5966   -1.2621    0.0000 C   0  0
    2.8379    0.0483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  8  3  1  1
  3  9  1  6
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  6
  8 14  1  0
  8 15  1  0
 14 16  1  1
 15 17  1  0
 15 18  1  1
 17 19  2  0
  7 10  2  0
 12 14  1  0
 16 17  1  0
M  END
> <Source_Id>
C09531

> <Synonyms>
Plenolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plenolin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6532

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   11.7751   -2.5084    0.0000 C   0  0
   12.4853   -2.1000    0.0000 C   0  0
   11.0688   -2.1000    0.0000 O   0  0
   13.3208   -7.1084    0.0000 O   0  0
   10.3196   -4.0513    0.0000 C   0  0
   11.7744   -4.0950    0.0000 C   0  0  1  0  0  0
   12.4846   -3.6825    0.0000 C   0  0
   10.8597   -5.2639    0.0000 C   0  0  1  0  0  0
   11.3938   -5.9091    0.0000 C   0  0  1  0  0  0
   11.0367   -4.4573    0.0000 C   0  0  1  0  0  0
   10.0431   -5.3433    0.0000 C   0  0
   12.2140   -5.8972    0.0000 C   0  0  2  0  0  0
   11.1443   -6.6968    0.0000 O   0  0
    9.7160   -4.5955    0.0000 C   0  0
    9.6320   -6.0599    0.0000 C   0  0
   12.4883   -6.6731    0.0000 C   0  0  1  0  0  0
   12.7174   -5.2433    0.0000 C   0  0  2  0  0  0
   11.8229   -7.1681    0.0000 C   0  0
   12.5240   -4.4345    0.0000 C   0  0
   11.8348   -7.9882    0.0000 O   0  0
   11.7616   -3.2784    0.0000 O   0  0
   13.5326   -5.4779    0.0000 O   0  0
   14.2727   -4.9500    0.0000 C   0  0
   14.9790   -5.3542    0.0000 C   0  0
   15.6892   -4.9500    0.0000 C   0  0
   14.9790   -6.1708    0.0000 C   0  0
   14.2727   -4.1333    0.0000 O   0  0
   12.4834   -7.4584    0.0000 C   0  0
   13.3340   -7.9333    0.0000 C   0  0
   14.0550   -8.3343    0.0000 C   0  0
   12.6263   -8.3571    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
  8 11  1  6
 12  9  1  1
  9 13  1  1
 10  5  1  1
 10  6  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
  6 19  1  0
 18 20  2  0
  5 14  1  0
 16 18  1  0
 17 19  1  0
  6 21  1  1
 16  4  1  6
 21  1  1  0
 17 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1  2  1  0
 24 26  1  0
 23 27  2  0
 16 28  1  1
  4 29  1  0
  6  7  1  6
 29 30  1  0
  1  3  2  0
 29 31  2  0
M  END
> <Source_Id>
C09532

> <Synonyms>
Polhovolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polhovolide

> <Canonical_Smiles>
CC(C)C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2CC=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(=O)C)[C@H]13

> <MMDid>
6533

> <Molecular_Formula>
C23H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.20972

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
    4.9440  -12.4066    0.0000 C   0  0  1  0  0  0
    4.1543  -12.6169    0.0000 C   0  0  1  0  0  0
    5.3716  -11.7031    0.0000 C   0  0  2  0  0  0
    5.3922  -13.0928    0.0000 C   0  0
    3.1095  -12.2755    0.0000 C   0  0
    4.1129  -13.4342    0.0000 O   0  0
    6.1612  -11.9204    0.0000 O   0  0
    5.3750  -10.8824    0.0000 C   0  0
    4.8784  -13.7273    0.0000 C   0  0
    6.2129  -13.1342    0.0000 C   0  0
    2.5302  -11.6962    0.0000 C   0  0
    6.8681  -11.5100    0.0000 C   0  0
    4.6612  -10.4652    0.0000 C   0  0
    5.0922  -14.5204    0.0000 O   0  0
    2.5302  -10.8755    0.0000 C   0  0  2  0  0  0
    1.7715  -12.0066    0.0000 C   0  0
    7.5750  -11.9169    0.0000 C   0  0
    6.8647  -10.6859    0.0000 O   0  0
    3.9509  -10.8755    0.0000 C   0  0
    4.6647   -9.6445    0.0000 C   0  0
    3.2440  -10.4617    0.0000 C   0  0
    1.8198  -10.4617    0.0000 O   0  0
    1.1095  -10.8652    0.0000 C   0  0
    0.4060  -10.4548    0.0000 C   0  0
    1.1060  -11.6859    0.0000 O   0  0
    8.2889  -11.5035    0.0000 C   0  0
    7.5761  -12.7419    0.0000 C   0  0
    8.2911  -13.1535    0.0000 C   0  0
    9.0039  -11.9151    0.0000 O   0  0
    9.7179  -11.5016    0.0000 C   0  0
   10.4329  -11.9132    0.0000 C   0  0
   11.1468  -11.4998    0.0000 C   0  0
   10.4340  -12.7382    0.0000 C   0  0
   11.1490  -13.1498    0.0000 C   0  0
    9.7168  -10.6766    0.0000 O   0  0
   11.8618  -11.9113    0.0000 O   0  0
    9.0050  -12.7401    0.0000 O   0  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 15 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
  6  9  1  0
 19 21  1  0
 17 26  1  0
  1  2  1  0
 17 27  2  0
  1  3  1  0
 27 28  1  0
  1  4  1  1
 26 29  1  0
  2  5  1  6
 29 30  1  0
  2  6  1  0
 30 31  1  0
  3  7  1  1
 31 32  1  0
  3  8  1  0
 31 33  2  0
  4  9  1  0
 33 34  1  0
  4 10  2  0
 30 35  2  0
  5 11  2  0
 32 36  1  0
  7 12  1  0
 28 37  1  0
M  END
> <Source_Id>
C09533

> <Synonyms>
Provincialin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Provincialin

> <Canonical_Smiles>
C\C=C(/CO)\C(=O)OC\C(=C/CO)\C(=O)O[C@@H]1C\C(=C\C[C@H](OC(=O)C)\C(=C/[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6534

> <Molecular_Formula>
C27H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.2152

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.0263  -11.9128    0.0000 C   0  0  1  0  0  0
    4.2175  -11.1062    0.0000 C   0  0
    4.5439  -12.5709    0.0000 C   0  0
    3.2064  -11.9773    0.0000 C   0  0  2  0  0  0
    4.9718  -10.7509    0.0000 C   0  0
    3.5115  -10.6792    0.0000 C   0  0
    5.3833  -12.5718    0.0000 C   0  0  1  0  0  0
    2.8867  -11.2150    0.0000 C   0  0
    2.8037  -12.6965    0.0000 C   0  0
    2.3789  -11.9907    0.0000 O   0  0
    5.7217  -11.1113    0.0000 C   0  0
    4.9739   -9.9239    0.0000 C   0  0
    5.9007  -11.9229    0.0000 C   0  0  1  0  0  0
    5.8395  -13.2633    0.0000 C   0  0
    6.6761  -12.2148    0.0000 O   0  0
    6.6386  -13.0421    0.0000 C   0  0
    5.5492  -14.0356    0.0000 C   0  0
    7.2845  -13.5579    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  3  1  1
  4  8  1  0
  4  9  1  1
  4 10  1  6
  5 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
 13 15  1  1
 14 16  1  0
 14 17  2  0
 16 18  2  0
  6  8  1  0
 11 13  1  0
 15 16  1  0
M  END
> <Source_Id>
C09534

> <Synonyms>
Pseudoivalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pseudoivalin

> <Canonical_Smiles>
CC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C

> <MMDid>
6535

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   16.4370  -15.1709    0.0000 C   0  0  1  0  0  0
   15.6004  -15.2044    0.0000 C   0  0  2  0  0  0
   16.9303  -14.5001    0.0000 C   0  0  2  0  0  0
   16.7226  -15.9584    0.0000 C   0  0
   15.3735  -16.0075    0.0000 O   0  0
   15.0590  -14.5714    0.0000 C   0  0
   17.6327  -14.8339    0.0000 O   0  0
   16.7134  -13.6987    0.0000 C   0  0
   16.0672  -16.4736    0.0000 C   0  0
   17.5189  -16.1840    0.0000 C   0  0
   14.2783  -14.8476    0.0000 C   0  0
   18.3497  -14.4216    0.0000 C   0  0
   15.9554  -13.3708    0.0000 C   0  0
   16.0987  -17.3027    0.0000 O   0  0
   13.6498  -14.2993    0.0000 C   0  0
   14.1155  -15.6606    0.0000 C   0  0
   19.0644  -14.8417    0.0000 C   0  0
   18.3561  -13.5933    0.0000 O   0  0
   15.2176  -13.7612    0.0000 C   0  0
   15.9615  -12.5444    0.0000 C   0  0
   12.8636  -14.5606    0.0000 O   0  0
   19.7821  -14.4293    0.0000 C   0  0
   19.0580  -15.6699    0.0000 C   0  0
   14.5961  -13.2184    0.0000 C   0  0
   13.8084  -13.4865    0.0000 O   0  0
   19.7853  -13.6002    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 17 22  2  0
 17 23  1  0
 19 24  1  0
 24 25  1  0
  5  9  1  0
 22 26  1  0
M  END
> <Source_Id>
C09535

> <Synonyms>
Pycnolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pycnolide

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H](C\C(=C\CO)\C)[C@@H]1[C@H](OC(=O)C1=C)\C=C(/C)\CO

> <MMDid>
6536

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    3.1543   -8.5921    0.0000 C   0  0  2  0  0  0
    2.6423   -8.0366    0.0000 C   0  0  2  0  0  0
    3.4016   -7.7801    0.0000 O   0  0
    2.9347   -9.5101    0.0000 C   0  0
    3.9125   -8.5795    0.0000 C   0  0
    1.8028   -8.0341    0.0000 C   0  0
    3.4332  -10.1726    0.0000 C   0  0  1  0  0  0
    1.3386   -8.5385    0.0000 C   0  0
    2.9552  -10.8415    0.0000 C   0  0  2  0  0  0
    4.2197  -10.4142    0.0000 O   0  0
    1.5911   -9.4652    0.0000 C   0  0
    2.1818  -10.6489    0.0000 C   0  0  1  0  0  0
    3.4503  -11.5009    0.0000 C   0  0
    4.2270  -11.2366    0.0000 C   0  0
    2.1812   -9.8057    0.0000 C   0  0
    0.6570   -9.8168    0.0000 C   0  0
    1.3258  -10.9091    0.0000 O   0  0
    3.2035  -12.2916    0.0000 C   0  0
    4.9033  -11.7142    0.0000 O   0  0
    0.8465  -11.5817    0.0000 C   0  0
    0.0248  -11.5172    0.0000 C   0  0
    1.2023  -12.3346    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  7  4  1  6
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  1
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  1  6
 13 18  2  0
 14 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
  2  3  1  0
 12 15  1  0
 13 14  1  0
M  END
> <Source_Id>
C09536

> <Synonyms>
Pyrethrosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrethrosin

> <Canonical_Smiles>
CC(=O)O[C@@H]1\C=C(/C)\CC[C@H]2O[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@@H]13

> <MMDid>
6537

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
    0.0345   -0.4172    0.0000 C   0  0  1  0  0  0
   -0.6862   -0.0483    0.0000 C   0  0  2  0  0  0
    0.0103   -1.1931    0.0000 C   0  0  1  0  0  0
    0.7138   -0.0483    0.0000 C   0  0  2  0  0  0
    0.0241    0.3966    0.0000 C   0  0
   -0.6828    0.7621    0.0000 C   0  0  1  0  0  0
   -1.2586   -0.6172    0.0000 C   0  0
   -0.8966   -1.3345    0.0000 C   0  0
    0.6759   -1.6000    0.0000 C   0  0
    0.7172    0.7621    0.0000 C   0  0
    1.3793   -0.4552    0.0000 C   0  0
   -0.6862    1.5690    0.0000 C   0  0
    0.0207    1.1655    0.0000 C   0  0
   -1.2621   -2.0586    0.0000 O   0  0
    1.3552   -1.2310    0.0000 O   0  0
    2.0897   -0.0655    0.0000 O   0  0
   -0.2862    2.2690    0.0000 C   0  0
   -1.2621    2.1448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  0
  6 12  1  1
  7  8  1  0
 10 13  1  0
 11 15  1  0
M  END
> <Source_Id>
C09537

> <Synonyms>
Quadrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quadrone

> <Canonical_Smiles>
CC1(C)C[C@]23[C@H]4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@H]14

> <MMDid>
6538

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   26.2734  -18.0016    0.0000 C   0  0  2  0  0  0
   25.0653  -18.6961    0.0000 C   0  0  1  0  0  0
   27.4931  -18.7077    0.0000 C   0  0  2  0  0  0
   26.2793  -16.6127    0.0000 C   0  0  2  0  0  0
   24.6801  -17.8732    0.0000 O   0  0
   23.7580  -18.1826    0.0000 O   0  0
   25.0712  -20.1084    0.0000 O   0  0
   27.4931  -20.1084    0.0000 C   0  0  2  0  0  0
   28.6953  -18.0074    0.0000 C   0  0
   27.4931  -15.9123    0.0000 C   0  0  1  0  0  0
   25.5322  -15.5855    0.0000 C   0  0
   24.6860  -16.4784    0.0000 O   0  0
   23.3437  -16.8460    0.0000 C   0  0  2  0  0  0
   26.2793  -20.8087    0.0000 C   0  0
   28.7012  -20.8030    0.0000 C   0  0
   28.6953  -16.6127    0.0000 C   0  0
   24.1316  -15.6264    0.0000 C   0  0
   21.9605  -16.8460    0.0000 C   0  0
   26.2850  -22.2035    0.0000 O   0  0
   27.4958  -14.4901    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  1
  9 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  2  0
  8 14  1  0
 10 16  1  0
 13 12  1  6
 13 17  1  0
 10 20  1  6
M  END
> <Source_Id>
C09538
LMPR0103190003

> <Synonyms>
Qing Hau Sau
 Artemisinin
LMPR0103190003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Qing Hau Sau

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <MMDid>
6539

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   -0.1034   -0.0793    0.0000 C   0  0  1  0  0  0
    0.6241    0.3241    0.0000 C   0  0  1  0  0  0
   -0.8724    0.2345    0.0000 C   0  0  1  0  0  0
   -0.1069   -0.9034    0.0000 O   0  0
    0.7552    1.1448    0.0000 C   0  0  1  0  0  0
    1.3655   -0.0517    0.0000 C   0  0  1  0  0  0
   -1.1000    1.0276    0.0000 C   0  0  2  0  0  0
   -1.5483   -0.2310    0.0000 C   0  0
   -0.8793   -0.5862    0.0000 C   0  0
    0.3069   -1.6138    0.0000 C   0  0
    0.2034    1.7621    0.0000 C   0  0  1  0  0  0
    1.5759    1.2759    0.0000 O   0  0
    1.9517    0.5345    0.0000 C   0  0
    1.4931   -0.8655    0.0000 C   0  0
   -0.6241    1.7069    0.0000 C   0  0  1  0  0  0
   -1.9276    1.0517    0.0000 C   0  0
   -2.2034    0.2724    0.0000 C   0  0
   -1.5724   -1.0552    0.0000 O   0  0
   -0.1034   -2.3276    0.0000 C   0  0
    1.1310   -1.6138    0.0000 O   0  0
    0.5138    2.5241    0.0000 O   0  0
    2.7655    0.4069    0.0000 O   0  0
   -1.0276    2.4276    0.0000 C   0  0
    0.3103   -3.0414    0.0000 C   0  0
   -0.9276   -2.3276    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  1
  8 17  1  0
  8 18  2  0
 10 19  1  0
 10 20  2  0
 11 21  1  1
 13 22  2  0
 15 23  1  6
 19 24  1  0
 19 25  2  0
 11 15  1  0
 12 13  1  0
 16 17  2  0
M  END
> <Source_Id>
C09539

> <Synonyms>
Radiatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Radiatin

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H](OC(=O)C(=C)C)[C@@]3(C)[C@H]1C=CC3=O

> <MMDid>
6540

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    6.0092  -12.2678    0.0000 C   0  0  2  0  0  0
    5.3138  -12.7141    0.0000 C   0  0  2  0  0  0
    6.6476  -12.7891    0.0000 C   0  0
    5.8034  -11.4682    0.0000 C   0  0
    5.5263  -13.5099    0.0000 O   0  0
    4.6812  -12.1842    0.0000 C   0  0
    6.3505  -13.5576    0.0000 C   0  0
    7.4462  -12.5785    0.0000 C   0  0
    4.9840  -11.4196    0.0000 C   0  0
    3.8929  -12.4226    0.0000 C   0  0
    6.7987  -14.2502    0.0000 O   0  0
    4.5703  -10.7004    0.0000 C   0  0
    3.2103  -11.9547    0.0000 C   0  0  2  0  0  0
    3.7659  -13.2350    0.0000 C   0  0
    3.7599  -10.5705    0.0000 C   0  0  1  0  0  0
    5.0411  -10.0197    0.0000 C   0  0
    3.1510  -11.1290    0.0000 C   0  0
    2.4930  -12.3656    0.0000 O   0  0
    3.5215   -9.7822    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  1  1
 15 19  1  1
  5  7  1  0
 15 17  1  0
M  END
> <Source_Id>
C09540

> <Synonyms>
Ridentin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ridentin

> <Canonical_Smiles>
C\C\1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O

> <MMDid>
6541

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.5931    0.7207    0.0000 C   0  0
   -0.1172    0.3069    0.0000 C   0  0
    1.3069    0.3034    0.0000 C   0  0  2  0  0  0
    0.5966    1.5483    0.0000 C   0  0
   -0.1138   -0.5207    0.0000 C   0  0
   -0.8345    0.7207    0.0000 C   0  0
    1.3069   -0.5207    0.0000 C   0  0
    2.0310    0.7138    0.0000 N   0  0
   -0.1138    1.9621    0.0000 C   0  0
    1.3172    1.9586    0.0000 C   0  0
    0.5897   -0.9276    0.0000 C   0  0
   -0.8241   -0.9241    0.0000 C   0  0
   -0.8345    1.5483    0.0000 C   0  0
   -1.5517    0.3034    0.0000 O   0  0
    2.0345    1.5414    0.0000 C   0  0
    2.7448    0.3000    0.0000 C   0  0
    0.5897   -1.7483    0.0000 C   0  0
   -0.8276   -1.7448    0.0000 C   0  0
   -1.5552    1.9621    0.0000 O   0  0
   -0.1172   -2.1586    0.0000 C   0  0
   -1.5483   -2.1586    0.0000 O   0  0
   -2.2759    1.5517    0.0000 C   0  0
   -0.1241   -2.9862    0.0000 O   0  0
   -2.2655   -1.7448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 20  1  0
M  END
> <Source_Id>
C09541

> <Synonyms>
Isoboldine
 6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-
 (+)-Isoboldine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoboldine

> <Canonical_Smiles>
COc1cc2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c2c34)cc1O

> <MMDid>
6542

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    5.6496  -12.4846    0.0000 C   0  0  2  0  0  0
    4.8106  -12.5003    0.0000 C   0  0  1  0  0  0
    5.9246  -13.2731    0.0000 C   0  0
    6.1552  -11.8177    0.0000 C   0  0  2  0  0  0
    4.2779  -11.8611    0.0000 C   0  0
    4.5706  -13.3006    0.0000 O   0  0
    5.2547  -13.7826    0.0000 C   0  0
    6.7172  -13.5168    0.0000 C   0  0
    5.9514  -11.0087    0.0000 C   0  0
    6.9657  -11.9883    0.0000 O   0  0
    3.4560  -11.9582    0.0000 C   0  0
    5.2726  -14.6110    0.0000 O   0  0
    5.1922  -10.6690    0.0000 C   0  0
    3.1144  -11.2031    0.0000 C   0  0
    3.0505  -12.6756    0.0000 C   0  0
    4.4474  -11.0525    0.0000 C   0  0
    5.1743   -9.8406    0.0000 C   0  0
    3.7270  -10.6409    0.0000 C   0  0
    3.4242  -13.3120    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  6
  5 11  2  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
  6  7  1  0
 16 18  1  0
M  END
> <Source_Id>
C09542

> <Synonyms>
Salonitenolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salonitenolide

> <Canonical_Smiles>
C\C\1=C/CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO

> <MMDid>
6543

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
   18.0372  -21.7535    0.0000 C   0  0
   16.9210  -22.4512    0.0000 C   0  0  2  0  0  0
   18.0372  -20.4278    0.0000 C   0  0
   19.2233  -22.4512    0.0000 C   0  0
   15.7349  -21.7535    0.0000 N   0  0
   16.9210  -23.7768    0.0000 C   0  0
   19.2233  -19.7302    0.0000 C   0  0
   16.8512  -19.7302    0.0000 C   0  0
   20.4094  -21.7535    0.0000 C   0  0
   15.7349  -20.4278    0.0000 C   0  0
   15.7349  -24.8233    0.0000 C   0  0
   20.4094  -20.4278    0.0000 C   0  0
   21.5256  -22.4512    0.0000 O   0  0
   14.6186  -24.1954    0.0000 C   0  0
   15.7349  -26.1489    0.0000 C   0  0
   21.5256  -19.7302    0.0000 O   0  0
   13.4325  -24.8233    0.0000 C   0  0
   14.6883  -26.8466    0.0000 C   0  0
   22.6419  -20.4278    0.0000 C   0  0
   13.4325  -26.1489    0.0000 C   0  0
   13.4365  -27.2666    0.0000 O   0  0
   14.6186  -22.4512    0.0000 C   0  0
   19.2233  -23.7768    0.0000 O   0  0
   20.6187  -29.2885    0.0000 N   0  0
   19.4326  -28.5908    0.0000 C   0  0  1  0  0  0
   20.6187  -30.7536    0.0000 C   0  0
   18.2465  -29.2885    0.0000 C   0  0
   21.5954  -27.6838    0.0000 C   0  0
   19.4326  -31.3816    0.0000 C   0  0
   18.2465  -30.6839    0.0000 C   0  0
   17.0604  -28.6606    0.0000 C   0  0
   20.3396  -26.2187    0.0000 C   0  0
   17.0604  -31.3816    0.0000 C   0  0
   15.8744  -29.2885    0.0000 C   0  0
   21.5954  -26.9164    0.0000 C   0  0
   20.3396  -24.8233    0.0000 C   0  0
   15.8744  -30.6839    0.0000 C   0  0
   14.6883  -28.5908    0.0000 O   0  0
   22.7815  -26.2187    0.0000 C   0  0
   21.5256  -24.1256    0.0000 C   0  0
   14.6883  -31.3816    0.0000 O   0  0
   22.7815  -24.7535    0.0000 C   0  0
   13.4325  -30.7536    0.0000 C   0  0
   21.8047  -28.5908    0.0000 C   0  0
 20 21  1  0
  8 10  1  0
  9 12  1  0
 18 20  1  0
 22  5  1  0
  4 23  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  1
 26 29  1  0
 27 30  2  0
 27 31  1  0
 30 33  1  0
 31 34  2  0
 32 35  2  0
 32 36  1  0
 33 37  2  0
 34 38  1  0
 35 39  1  0
 36 40  2  0
 37 41  1  0
 39 42  2  0
 41 43  1  0
 29 30  1  0
 34 37  1  0
 40 42  1  0
 24 44  1  0
 23 40  1  0
 35 28  1  0
 21 31  1  0
M  END
> <Source_Id>
C09543

> <Synonyms>
Isochondrodendrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isochondrodendrine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4

> <MMDid>
6544

> <Molecular_Formula>
C36H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.272988

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.3694  -12.2167    0.0000 C   0  0  2  0  0  0
    5.0556  -12.6236    0.0000 C   0  0  2  0  0  0
    4.3728  -11.4133    0.0000 C   0  0  1  0  0  0
    3.6797  -12.6167    0.0000 C   0  0
    5.7522  -12.2236    0.0000 C   0  0  1  0  0  0
    5.0556  -13.4236    0.0000 O   0  0
    5.0659  -11.0167    0.0000 C   0  0
    3.6797  -11.0132    0.0000 C   0  0  1  0  0  0
    4.3659  -10.6132    0.0000 C   0  0
    2.9866  -12.2167    0.0000 C   0  0
    3.6832  -13.4167    0.0000 C   0  0
    5.7591  -11.4201    0.0000 C   0  0
    6.4418  -12.6236    0.0000 C   0  0
    6.4418  -13.4236    0.0000 C   0  0
    2.9866  -11.4133    0.0000 C   0  0
    3.6832  -10.2132    0.0000 O   0  0
    7.1384  -12.2236    0.0000 C   0  0
    7.0108  -13.9891    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  4 11  1  0
  5 12  1  1
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  1
 13 17  2  0
 14 18  2  0
  7 12  1  0
 10 15  1  0
 13 14  1  0
M  END
> <Source_Id>
C09544

> <Synonyms>
Santamarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Santamarin

> <Canonical_Smiles>
CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12

> <MMDid>
6545

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    5.1641  -12.4148    0.0000 C   0  0  2  0  0  0
    4.4786  -12.0113    0.0000 C   0  0
    5.8572  -12.0148    0.0000 C   0  0  1  0  0  0
    5.1641  -13.2107    0.0000 O   0  0
    4.4820  -11.2155    0.0000 C   0  0  1  0  0  0
    3.7965  -12.4113    0.0000 C   0  0
    5.8641  -11.2224    0.0000 C   0  0
    6.5461  -12.4148    0.0000 C   0  0  2  0  0  0
    6.5461  -13.2107    0.0000 C   0  0
    5.1745  -10.8232    0.0000 C   0  0
    3.7965  -10.8197    0.0000 C   0  0
    4.4751  -10.4197    0.0000 C   0  0
    3.1042  -12.0113    0.0000 C   0  0
    3.7965  -13.2072    0.0000 C   0  0
    7.2350  -12.0182    0.0000 C   0  0
    7.1074  -13.7754    0.0000 O   0  0
    3.1042  -11.2155    0.0000 C   0  0
    2.4152  -12.4113    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  0
  8 15  1  1
  9 16  2  0
 11 17  2  0
 13 18  2  0
  7 10  1  0
  8  9  1  0
 13 17  1  0
M  END
> <Source_Id>
C09545
LMPR0103190004

> <Synonyms>
beta-Santonin
LMPR0103190004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Santonin

> <Canonical_Smiles>
C[C@@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C

> <MMDid>
6546

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    9.6489  -12.9415    0.0000 C   0  0  1  0  0  0
   10.2558  -13.7967    0.0000 C   0  0
   10.2558  -12.4208    0.0000 N   0  0
    8.9696  -12.5277    0.0000 C   0  0  2  0  0  0
    8.9558  -13.9001    0.0000 C   0  0
   11.0593  -13.7967    0.0000 C   0  0
    9.8558  -14.4932    0.0000 C   0  0
    9.9455  -11.6863    0.0000 C   0  0
   11.0489  -12.4174    0.0000 C   0  0
    9.1489  -11.7553    0.0000 C   0  0
    8.1731  -12.5242    0.0000 C   0  0
    8.1627  -13.9036    0.0000 C   0  0  2  0  0  0
   11.4524  -13.1070    0.0000 C   0  0
   11.4627  -14.4932    0.0000 C   0  0
   10.2558  -15.1863    0.0000 C   0  0
    7.7696  -13.2105    0.0000 C   0  0
    7.7627  -14.5932    0.0000 O   0  0
   11.0593  -15.1898    0.0000 C   0  0
    9.8593  -15.8760    0.0000 O   0  0
    9.0343  -15.8776    0.0000 C   0  0
    6.9377  -14.5915    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  1
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
 11 16  2  0
 12 17  1  1
 14 18  2  0
 15 19  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
  1  2  1  6
 19 20  1  0
 17 21  1  0
  1  3  1  1
M  END
> <Source_Id>
C09546

> <Synonyms>
Isococculidine
 Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isococculidine

> <Canonical_Smiles>
CO[C@@H]1C[C@@]23[C@H](CCN2CCc4ccc(OC)cc34)C=C1

> <MMDid>
6547

> <Molecular_Formula>
C18H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.172879

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    8.6531   -8.1827    0.0000 C   0  0
    8.1341   -7.5394    0.0000 C   0  0
    9.4851   -8.1822    0.0000 C   0  0
    8.3959   -8.9743    0.0000 O   0  0
    8.3166   -6.7361    0.0000 C   0  0
    7.3104   -7.6153    0.0000 C   0  0
    9.9962   -7.5316    0.0000 C   0  0  3  0  0  0
    9.7387   -8.9736    0.0000 C   0  0
    9.0663   -9.4613    0.0000 C   0  0
    9.0630   -6.3749    0.0000 C   0  0
    7.6048   -6.3126    0.0000 C   0  0
    6.9865   -6.8561    0.0000 C   0  0  3  0  0  0
    6.8889   -8.3243    0.0000 C   0  0
    9.8095   -6.7262    0.0000 C   0  0
   10.8252   -7.9552    0.0000 O   0  0
    9.0677  -10.2856    0.0000 O   0  0
    9.0587   -5.5486    0.0000 C   0  0
    6.1813   -6.6766    0.0000 O   0  0
   11.5395   -7.5416    0.0000 C   0  0
   12.2539   -7.9541    0.0000 C   0  0
   12.9684   -7.5416    0.0000 C   0  0
   13.6829   -7.9541    0.0000 O   0  0
   11.5395   -6.7166    0.0000 O   0  0
   12.2539   -8.7791    0.0000 C   0  0
   10.5227   -9.2305    0.0000 C   0  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  4
  9 16  2  0
 10 17  2  0
 12 18  1  4
  8  9  1  0
 10 14  1  0
 11 12  1  0
 15 19  1  0
  1  2  1  0
 19 20  1  0
  1  3  1  0
 20 21  1  0
  1  4  1  0
 21 22  1  0
  2  5  1  0
 19 23  2  0
  2  6  1  0
 20 24  2  0
  8 25  2  0
  3  7  1  0
M  END
> <Source_Id>
C09547

> <Synonyms>
Saupirin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saupirin

> <Canonical_Smiles>
OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13

> <MMDid>
6548

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   16.2503  -14.2231    0.0000 C   0  0  1  0  0  0
   16.7567  -13.5623    0.0000 C   0  0  1  0  0  0
   16.7168  -14.9099    0.0000 C   0  0
   15.4165  -14.2211    0.0000 C   0  0
   17.5427  -13.8422    0.0000 O   0  0
   16.5694  -12.7546    0.0000 C   0  0
   17.5176  -14.6742    0.0000 C   0  0
   16.4382  -15.6807    0.0000 C   0  0
   14.8954  -13.5777    0.0000 C   0  0
   15.8196  -12.4082    0.0000 C   0  0
   18.1678  -15.1779    0.0000 O   0  0
   14.0783  -13.6542    0.0000 C   0  0
   15.0761  -12.7756    0.0000 C   0  0
   15.8117  -11.5843    0.0000 C   0  0
   13.7519  -12.9033    0.0000 C   0  0
   13.6640  -14.3629    0.0000 C   0  0
   14.3645  -12.3595    0.0000 C   0  0
   14.0647  -15.0783    0.0000 O   0  0
   12.8415  -14.3555    0.0000 O   0  0
   14.8843  -15.0839    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  2  0
  9 12  2  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  2  0
 18 20  1  0
  5  7  1  0
 15 17  1  0
M  END
> <Source_Id>
C09548

> <Synonyms>
Scorpioidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scorpioidin

> <Canonical_Smiles>
COC(=O)\C\1=C/C[C@H]2[C@H](C\C(=C\CC1)\C)OC(=O)C2=C

> <MMDid>
6549

> <Molecular_Formula>
C16H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.13616

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.0310    0.1793    0.0000 C   0  0
    0.7414    0.5897    0.0000 C   0  0
    0.0345   -0.6448    0.0000 C   0  0
   -0.6862    0.5897    0.0000 C   0  0
    1.4552    0.1793    0.0000 C   0  0  2  0  0  0
    0.7448    1.4172    0.0000 C   0  0
    0.7379   -1.0586    0.0000 C   0  0
   -0.6793   -1.0552    0.0000 C   0  0
   -0.6862    1.4172    0.0000 C   0  0
   -1.4034    0.1759    0.0000 O   0  0
    1.4552   -0.6448    0.0000 C   0  0
    2.1793    0.5828    0.0000 N   0  0
    0.0310    1.8345    0.0000 C   0  0
    1.4655    1.8310    0.0000 C   0  0
    0.7379   -1.8793    0.0000 C   0  0
   -0.6793   -1.8759    0.0000 C   0  0
   -1.4000   -0.6345    0.0000 O   0  0
   -1.4069    1.8345    0.0000 O   0  0
   -2.1241    0.5897    0.0000 C   0  0
    2.1828    1.4138    0.0000 C   0  0
    2.8931    0.1724    0.0000 C   0  0
    0.0310   -2.2862    0.0000 C   0  0
   -1.4000   -2.2862    0.0000 O   0  0
   -2.1276    1.4241    0.0000 C   0  0
   -2.1172   -1.8724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 12 21  1  0
 15 22  2  0
 16 23  1  0
 18 24  1  0
 23 25  1  0
  7 11  1  0
  9 13  1  0
 14 20  1  0
 16 22  1  0
M  END
> <Source_Id>
C09549

> <Synonyms>
Isocorydine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isocorydine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)c2c1O

> <MMDid>
6550

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    0.5897    0.4828    0.0000 C   0  0
   -0.1207    0.0690    0.0000 C   0  0
    1.3035    0.0655    0.0000 C   0  0  2  0  0  0
    0.5931    1.3103    0.0000 C   0  0
   -0.1207   -0.7552    0.0000 C   0  0
   -0.8414    0.4828    0.0000 C   0  0
    1.3000   -0.7586    0.0000 C   0  0
    2.0241    0.4759    0.0000 N   0  0
   -0.1207    1.7241    0.0000 C   0  0
    1.3103    1.7207    0.0000 C   0  0
    0.5862   -1.1655    0.0000 C   0  0
   -0.8310   -1.1621    0.0000 C   0  0
   -0.8414    1.3103    0.0000 C   0  0
   -1.5586    0.0655    0.0000 O   0  0
    2.0276    1.3035    0.0000 C   0  0
    2.7379    0.0621    0.0000 C   0  0
    0.5828   -1.9862    0.0000 C   0  0
   -0.8310   -1.9828    0.0000 C   0  0
   -1.5517   -0.7483    0.0000 O   0  0
   -1.5621    1.7241    0.0000 O   0  0
   -0.1241   -2.3966    0.0000 C   0  0
   -2.2724   -1.1552    0.0000 C   0  0
   -2.2828    1.3138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 17 21  2  0
 19 22  1  0
 20 23  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 21  1  0
M  END
> <Source_Id>
C09550

> <Synonyms>
Isothebaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isothebaine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4cccc(OC)c4c(c1O)c23

> <MMDid>
6551

> <Molecular_Formula>
C19H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.152144

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    2.1502  -10.9702    0.0000 C   0  0  2  0  0  0
    1.4055  -11.3377    0.0000 C   0  0  1  0  0  0
    2.9008  -11.3230    0.0000 C   0  0
    2.1644  -10.1447    0.0000 C   0  0
    2.8728  -10.5727    0.0000 O   0  0
    1.2260  -12.1423    0.0000 C   0  0  1  0  0  0
    0.6918  -10.9186    0.0000 C   0  0  1  0  0  0
    3.0896  -12.1277    0.0000 C   0  0  2  0  0  0
    1.7443  -12.7936    0.0000 C   0  0  2  0  0  0
    0.4059  -12.2246    0.0000 C   0  0
    0.0733  -11.4691    0.0000 C   0  0
    0.6096  -10.0985    0.0000 O   0  0
    2.5783  -12.7807    0.0000 C   0  0  2  0  0  0
    3.8943  -12.3073    0.0000 O   0  0
    1.4974  -13.5892    0.0000 O   0  0
   -0.0115  -12.9354    0.0000 C   0  0
   -0.2116  -10.0707    0.0000 C   0  0
    2.8460  -13.5691    0.0000 C   0  0
    4.6139  -11.9081    0.0000 C   0  0
    2.1779  -14.0689    0.0000 C   0  0
   -0.6042   -9.3470    0.0000 C   0  0
   -0.6485  -10.7736    0.0000 O   0  0
    3.6339  -13.8154    0.0000 C   0  0
    2.1885  -14.8934    0.0000 O   0  0
    5.3212  -12.3328    0.0000 C   0  0
    6.0426  -11.9327    0.0000 C   0  0
    6.7499  -12.3574    0.0000 O   0  0
    7.4714  -11.9572    0.0000 C   0  0
    8.1786  -12.3820    0.0000 C   0  0
    8.9001  -11.9818    0.0000 C   0  0
    4.6281  -11.0832    0.0000 O   0  0
    5.3070  -13.1577    0.0000 C   0  0
    7.4855  -11.1324    0.0000 O   0  0
    8.1645  -13.2068    0.0000 C   0  0
    9.6074  -12.4065    0.0000 O   0  0
    6.0143  -13.5824    0.0000 C   0  0
    8.8718  -13.6314    0.0000 C   0  0
  9 15  1  6
 10 16  1  0
 12 17  1  0
 13 18  1  1
 14 19  1  0
 15 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  2  0
 20 24  2  0
  4  5  1  0
  9 13  1  0
 10 11  2  0
 18 20  1  0
 19 25  1  0
  2  1  1  1
 25 26  1  0
  1  3  1  0
 26 27  1  0
  1  4  1  1
 27 28  1  0
  1  5  1  6
 28 29  1  0
  2  6  1  0
 29 30  1  0
  2  7  1  0
 19 31  2  0
  3  8  1  0
 25 32  2  0
  6  9  1  0
 28 33  2  0
  6 10  1  1
 29 34  2  0
  7 11  1  0
 30 35  1  0
  7 12  1  1
  8 13  1  0
 32 36  1  0
  8 14  1  1
 34 37  1  0
M  END
> <Source_Id>
C09551

> <Synonyms>
Spicatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spicatin

> <Canonical_Smiles>
C\C=C(/CO)\C(=O)OC\C(=C/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@H](OC(=O)C)C=C(C)[C@@H]3[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6552

> <Molecular_Formula>
C27H32O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.19955

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    5.9859  -13.2837    0.0000 C   0  0  2  0  0  0
    5.7198  -12.4977    0.0000 C   0  0  1  0  0  0
    5.3209  -13.7808    0.0000 C   0  0
    6.8069  -13.3244    0.0000 C   0  0
    6.3584  -14.0199    0.0000 O   0  0
    4.8879  -12.5117    0.0000 C   0  0  1  0  0  0
    6.2233  -11.8379    0.0000 C   0  0
    4.6442  -13.3034    0.0000 O   0  0
    5.3339  -14.6080    0.0000 O   0  0
    4.3539  -11.8719    0.0000 C   0  0  1  0  0  0
    6.0278  -11.0318    0.0000 C   0  0
    4.5266  -11.0628    0.0000 C   0  0  2  0  0  0
    3.5302  -11.9490    0.0000 C   0  0
    3.9034  -12.5580    0.0000 C   0  0
    5.2723  -10.6882    0.0000 C   0  0  1  0  0  0
    3.8123  -10.6433    0.0000 C   0  0
    3.1986  -11.1942    0.0000 C   0  0
    3.1125  -12.6605    0.0000 O   0  0
    5.2545   -9.8621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  6 10  1  0
  7 11  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  1  0
 12 16  1  1
 13 17  1  0
 13 18  2  0
 15 19  1  1
  4  5  1  0
  6  8  1  1
 12 15  1  0
 16 17  2  0
M  END
> <Source_Id>
C09552

> <Synonyms>
Stramonin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stramonin B

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CO3)[C@@]4(C)[C@H]1C=CC4=O

> <MMDid>
6553

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.2552    0.2862    0.0000 C   0  0
   -0.9655    0.6966    0.0000 C   0  0
    0.4655    0.6931    0.0000 N   0  3
   -0.2586   -0.5414    0.0000 C   0  0
   -0.9690    1.5241    0.0000 C   0  0
   -1.6793    0.2897    0.0000 C   0  0
    1.1793    0.2793    0.0000 C   0  0
    0.4690    1.5172    0.0000 C   0  0
    0.4586   -0.9552    0.0000 C   0  0
   -0.2483    1.9379    0.0000 C   0  0
   -1.6862    1.9414    0.0000 C   0  0
   -2.4035    0.6966    0.0000 C   0  0
    1.1759   -0.5483    0.0000 C   0  0
    0.4483   -1.7793    0.0000 C   0  0
   -2.4035    1.5241    0.0000 C   0  0
   -3.1172    0.2828    0.0000 O   0  0
    1.8862   -0.9690    0.0000 C   0  0
    1.1586   -2.1966    0.0000 C   0  0
   -3.1207    1.9414    0.0000 O   0  0
   -3.8345    0.6966    0.0000 C   0  0
    1.8793   -1.7931    0.0000 C   0  0
    2.6034   -0.5586    0.0000 O   0  0
    2.5897   -2.2000    0.0000 O   0  0
    3.3207   -0.9759    0.0000 C   0  0
    3.3069   -1.7828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 10  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C09553

> <Synonyms>
Jatrorrhizine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jatrorrhizine

> <Canonical_Smiles>
COc1cc2c(CC[n+]3cc4c(OC)c(OC)ccc4cc23)cc1O

> <MMDid>
6554

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.139783

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    4.5083   -4.6708    0.0000 O   0  0
    5.3270   -4.1958    0.0000 C   0  0
    6.0289   -4.6000    0.0000 C   0  0
    6.7351   -4.1958    0.0000 C   0  0
    6.0289   -5.4125    0.0000 C   0  0
    5.3270   -3.3833    0.0000 O   0  0
    3.0845   -4.6851    0.0000 C   0  0  2  0  0  0
    2.2727   -4.7109    0.0000 C   0  0  1  0  0  0
    3.3552   -5.4506    0.0000 C   0  0
    1.6339   -4.3019    0.0000 C   0  0
    2.0407   -5.4903    0.0000 O   0  0
    3.7511   -3.4465    0.0000 C   0  0
    2.7132   -5.9485    0.0000 C   0  0
    4.0989   -5.7826    0.0000 C   0  0
    1.6071   -3.4868    0.0000 C   0  0
    3.3125   -2.7529    0.0000 C   0  0  1  0  0  0
    2.7334   -6.7657    0.0000 O   0  0
    1.9954   -2.7718    0.0000 C   0  0  2  0  0  0
    0.8465   -3.1084    0.0000 C   0  0
    2.6619   -3.2440    0.0000 O   0  0
    3.0499   -1.9780    0.0000 C   0  0
    3.9768   -2.2059    0.0000 C   0  0
    2.2351   -1.9938    0.0000 C   0  0
    1.3982   -2.2067    0.0000 O   0  0
    3.7753   -4.2584    0.0000 C   0  0  1  0  0  0
  3  5  1  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  6
  8 11  1  0
 25 12  1  0
 25  1  1  1
  9 13  1  0
  9 14  2  0
 10 15  2  0
 16 12  1  1
 13 17  2  0
 18 15  1  1
 15 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  6
 18 23  1  0
 18 24  1  6
 11 13  1  0
 18 20  1  0
 21 23  2  0
  3  4  1  0
  7 25  1  0
M  END
> <Source_Id>
C09554

> <Synonyms>
Tagitinin F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tagitinin F

> <Canonical_Smiles>
CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6555

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   16.9513  -13.2826    0.0000 C   0  0
   17.6651  -13.7033    0.0000 C   0  0  1  0  0  0
   16.9547  -12.4516    0.0000 C   0  0
   16.2375  -13.6999    0.0000 C   0  0
   17.6616  -14.5240    0.0000 C   0  0
   18.3858  -13.2895    0.0000 N   0  0
   16.2375  -12.0413    0.0000 C   0  0
   17.6754  -12.0447    0.0000 C   0  0
   15.5168  -13.2826    0.0000 C   0  0
   18.3789  -14.9309    0.0000 C   0  0
   18.3892  -12.4585    0.0000 C   0  0
   19.0996  -13.7033    0.0000 C   0  0
   15.5168  -12.4516    0.0000 C   0  0
   14.8030  -13.6999    0.0000 O   0  0
   19.0996  -14.5240    0.0000 C   0  0
   18.3754  -15.7620    0.0000 C   0  0
   14.8030  -12.0413    0.0000 O   0  0
   14.0892  -13.2826    0.0000 C   0  0
   19.8168  -14.9413    0.0000 C   0  0
   19.0927  -16.1826    0.0000 C   0  0
   14.0892  -12.4516    0.0000 C   0  0
   19.8134  -15.7689    0.0000 C   0  0
   20.5237  -14.5206    0.0000 O   0  0
   20.5203  -16.1826    0.0000 O   0  0
   21.2375  -15.7620    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 22 24  1  0
 24 25  1  0
  8 11  1  0
  9 13  1  0
 20 22  2  0
M  END
> <Source_Id>
C09555

> <Synonyms>
(-)-Laudanidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Laudanidine

> <Canonical_Smiles>
COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O

> <MMDid>
6556

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    4.8780  -12.5304    0.0000 C   0  0  2  0  0  0
    5.7081  -12.5274    0.0000 C   0  0  2  0  0  0
    4.6228  -13.3244    0.0000 O   0  0
    4.3519  -11.8827    0.0000 C   0  0
    5.9683  -13.3148    0.0000 C   0  0
    6.2219  -11.8713    0.0000 C   0  0
    5.2982  -13.8094    0.0000 C   0  0
    3.5294  -11.9523    0.0000 C   0  0
    6.7562  -13.5667    0.0000 C   0  0
    6.0363  -11.0612    0.0000 C   0  0
    5.3045  -14.6334    0.0000 O   0  0
    3.2020  -11.1955    0.0000 C   0  0
    3.1052  -12.6601    0.0000 C   0  0
    5.2834  -10.7068    0.0000 C   0  0
    3.8256  -10.6488    0.0000 C   0  0  1  0  0  0
    4.5335  -11.0729    0.0000 C   0  0
    5.2818   -9.8815    0.0000 C   0  0
    3.7483   -9.8261    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  6
  5  7  1  0
 15 16  1  0
M  END
> <Source_Id>
C09556

> <Synonyms>
Tamaulipin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tamaulipin A

> <Canonical_Smiles>
C\C\1=C/[C@@H](O)C\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1)\C

> <MMDid>
6557

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   16.1943  -15.8768    0.0000 C   0  0  2  0  0  0
   15.3763  -15.8667    0.0000 C   0  0  2  0  0  0
   16.4855  -16.5655    0.0000 C   0  0  2  0  0  0
   16.6968  -15.2321    0.0000 C   0  0  1  0  0  0
   14.8446  -15.2532    0.0000 C   0  0  1  0  0  0
   15.1129  -16.6464    0.0000 O   0  0
   15.7692  -17.1334    0.0000 C   0  0
   17.4477  -16.3344    0.0000 C   0  0
   17.0629  -17.1878    0.0000 C   0  0
   17.4736  -15.5098    0.0000 O   0  0
   16.5046  -14.4314    0.0000 C   0  0
   15.0144  -14.4491    0.0000 C   0  0  2  0  0  0
   14.0221  -15.3326    0.0000 C   0  0
   14.4177  -15.9527    0.0000 C   0  0
   15.3513  -17.8359    0.0000 C   0  0
   16.3419  -17.7153    0.0000 O   0  0
   18.0965  -16.8410    0.0000 O   0  0
   15.7556  -14.0818    0.0000 C   0  0  2  0  0  0
   14.3037  -14.0341    0.0000 C   0  0
   13.6951  -14.5847    0.0000 C   0  0
   13.6072  -16.0433    0.0000 O   0  0
   15.7442  -13.2593    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  1
  7 15  1  0
  7 16  1  0
  8 17  2  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 13 21  2  0
 18 22  1  6
  6  7  1  0
  8 10  1  0
 12 18  1  0
 19 20  2  0
M  END
> <Source_Id>
C09557

> <Synonyms>
Tenulin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tenulin

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@@]4(C)[C@H]1C=CC4=O

> <MMDid>
6558

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   16.9516  -12.8663    0.0000 C   0  0
   17.6689  -13.2870    0.0000 C   0  0  2  0  0  0
   16.9551  -12.0387    0.0000 C   0  0
   16.2413  -13.2835    0.0000 C   0  0
   17.6654  -14.1076    0.0000 C   0  0
   18.3895  -12.8732    0.0000 N   0  0
   16.2413  -11.6249    0.0000 C   0  0
   17.6758  -11.6283    0.0000 C   0  0
   15.5206  -12.8663    0.0000 C   0  0
   18.3826  -14.5180    0.0000 C   0  0
   18.3930  -12.0456    0.0000 C   0  0
   19.1033  -13.2870    0.0000 C   0  0
   15.5206  -12.0387    0.0000 C   0  0
   14.8068  -13.2835    0.0000 O   0  0
   19.1033  -14.1076    0.0000 C   0  0
   18.3792  -15.3456    0.0000 C   0  0
   14.8068  -11.6249    0.0000 O   0  0
   14.0861  -12.8663    0.0000 C   0  0
   19.8206  -14.5249    0.0000 C   0  0
   19.0964  -15.7663    0.0000 C   0  0
   14.0895  -12.0387    0.0000 C   0  0
   19.8171  -15.3525    0.0000 C   0  0
   20.5275  -14.1042    0.0000 O   0  0
   20.5240  -15.7663    0.0000 O   0  0
   21.2447  -14.5180    0.0000 C   0  0
   21.2413  -15.3456    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 11  1  0
  9 13  1  0
 20 22  2  0
M  END
> <Source_Id>
C09558

> <Synonyms>
Laudanosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laudanosine

> <Canonical_Smiles>
COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1OC

> <MMDid>
6559

> <Molecular_Formula>
C21H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.194009

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    3.5027  -12.7782    0.0000 C   0  0  2  0  0  0
    3.6673  -11.9744    0.0000 C   0  0  2  0  0  0
    4.0325  -13.4140    0.0000 C   0  0  1  0  0  0
    2.6818  -12.8753    0.0000 C   0  0
    3.0650  -13.4725    0.0000 C   0  0
    4.4051  -11.5936    0.0000 C   0  0  2  0  0  0
    2.9471  -11.5652    0.0000 C   0  0
    3.9086  -11.1779    0.0000 O   0  0
    4.8633  -13.3922    0.0000 C   0  0  2  0  0  0
    3.7969  -14.2142    0.0000 O   0  0
    2.3379  -12.1240    0.0000 C   0  0
    2.2744  -13.5926    0.0000 O   0  0
    5.1586  -11.9300    0.0000 C   0  0
    4.4330  -10.7613    0.0000 C   0  0
    5.1421  -14.1761    0.0000 C   0  0
    5.3613  -12.7315    0.0000 C   0  0
    4.4836  -14.6837    0.0000 C   0  0
    5.1544  -10.3744    0.0000 O   0  0
    5.9346  -14.4109    0.0000 C   0  0
    4.5062  -15.5068    0.0000 O   0  0
    5.8556  -10.8091    0.0000 C   0  0
    6.5827  -10.4192    0.0000 C   0  0
    5.8298  -11.6337    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  2  0
  6 13  1  0
  6 14  1  1
  9 15  1  0
  9 16  1  1
 10 17  1  0
 14 18  1  0
 15 19  2  0
 17 20  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
 18 21  1  0
  1  2  1  0
 21 22  1  0
  1  3  1  0
 21 23  2  0
M  END
> <Source_Id>
C09559

> <Synonyms>
Tetraneurin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetraneurin A

> <Canonical_Smiles>
CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)CC[C@@]13O

> <MMDid>
6560

> <Molecular_Formula>
C17H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.14164

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    2.0125  -12.9417    0.0000 C   0  0
    2.8520  -12.4625    0.0000 O   0  0
    1.2980  -12.5292    0.0000 C   0  0
    2.0125  -13.7667    0.0000 O   0  0
    4.0913  -11.6684    0.0000 C   0  0  1  0  0  0
    4.6135  -12.3091    0.0000 C   0  0  1  0  0  0
    4.2667  -10.8623    0.0000 C   0  0  2  0  0  0
    3.2680  -11.7486    0.0000 C   0  0  2  0  0  0
    3.6405  -12.3542    0.0000 C   0  0
    5.4446  -12.2995    0.0000 C   0  0  2  0  0  0
    4.3633  -13.1038    0.0000 O   0  0
    5.0102  -10.4926    0.0000 C   0  0  2  0  0  0
    3.5526  -10.4426    0.0000 C   0  0
    4.2282  -10.0153    0.0000 O   0  0
    2.9353  -10.9921    0.0000 C   0  0
    5.7088  -13.0857    0.0000 C   0  0
    5.9494  -11.6445    0.0000 C   0  0
    5.0429  -13.5834    0.0000 C   0  0
    5.7614  -10.8419    0.0000 C   0  0
    5.0503   -9.6608    0.0000 C   0  0
    6.4977  -13.3322    0.0000 C   0  0
    5.0514  -14.4097    0.0000 O   0  0
    5.7804   -9.2864    0.0000 O   0  0
  1  3  1  0
  1  2  1  0
  1  4  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  1  0
  7 14  1  6
  8 15  1  0
  8  2  1  1
 10 16  1  0
 10 17  1  1
 11 18  1  0
 12 19  1  0
 12 20  1  1
 16 21  2  0
 18 22  2  0
 20 23  1  0
 13 15  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C09560

> <Synonyms>
Tetraneurin E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetraneurin E

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(O)[C@@H](CO)CC[C@@H]3[C@@H](OC(=O)C3=C)[C@]12C

> <MMDid>
6561

> <Molecular_Formula>
C17H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.15729

$$$$

  SciTegic01210910582D

 46 48  0  0  1  0            999 V2000
   16.9208  -17.9876    0.0000 O   0  0
   17.7519  -17.5792    0.0000 C   0  0
   18.4581  -17.9876    0.0000 C   0  0
   19.1684  -17.5792    0.0000 C   0  0
   17.7519  -16.7626    0.0000 O   0  0
   14.5486  -17.0029    0.0000 C   0  0  2  0  0  0
   14.4033  -17.8066    0.0000 C   0  0
   13.8235  -16.6142    0.0000 C   0  0  1  0  0  0
   15.2694  -16.6099    0.0000 C   0  0  2  0  0  0
   14.9448  -18.4233    0.0000 C   0  0  1  0  0  0
   13.5919  -17.9174    0.0000 C   0  0
   13.2354  -17.1822    0.0000 C   0  0  2  0  0  0
   13.7848  -15.7200    0.0000 O   0  0
   16.0248  -16.9269    0.0000 C   0  0
   15.3550  -15.7905    0.0000 O   0  0
   15.9818  -16.2038    0.0000 C   0  0
   15.7666  -18.3828    0.0000 C   0  0  2  0  0  0
   14.7244  -19.2184    0.0000 O   0  0
   13.2079  -18.6370    0.0000 C   0  0
   12.4650  -16.9578    0.0000 O   0  0
   16.2426  -17.7177    0.0000 C   0  0  1  0  0  0
   15.3394  -14.9753    0.0000 C   0  0
   16.0558  -19.1502    0.0000 C   0  0  2  0  0  0
   16.5821  -18.5532    0.0000 O   0  0
   15.4172  -19.6682    0.0000 C   0  0
   16.0430  -19.9604    0.0000 C   0  0
   16.8450  -19.3671    0.0000 O   0  0
   15.4564  -20.4853    0.0000 O   0  0
   16.0404  -14.5513    0.0000 C   0  0
   14.6246  -14.5801    0.0000 O   0  0
   11.5500  -17.4501    0.0000 C   0  0
   10.8438  -17.0417    0.0000 C   0  0
   11.5500  -18.2667    0.0000 O   0  0
   12.9672  -15.2593    0.0000 C   0  0
   12.2986  -15.6623    0.0000 O   0  0
   12.9756  -14.4435    0.0000 C   0  0
   19.8821  -17.9929    0.0000 C   0  0
   10.1291  -17.4537    0.0000 C   0  0
   10.8444  -16.2167    0.0000 C   0  0
   11.5592  -15.8047    0.0000 C   0  0
   12.2625  -14.0292    0.0000 C   0  0
   11.5500  -14.4417    0.0000 C   0  0
   10.8375  -14.0292    0.0000 C   0  0
   10.1250  -14.4417    0.0000 C   0  0
    9.4125  -14.0292    0.0000 C   0  0
    8.6975  -14.4408    0.0000 C   0  0
 21  1  1  6
 23 26  1  1
 23 27  1  6
 25 28  2  0
 11 12  1  0
 17 21  1  0
 23 25  1  0
  2  3  1  0
 22 29  1  0
  1  2  1  0
 22 30  2  0
  3  4  1  0
 31 20  1  0
 31 32  1  0
  2  5  2  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
 31 33  2  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  1  1
  9 14  1  0
  9 15  1  1
  9 16  1  6
 10 17  1  0
 10 18  1  1
 34 35  2  0
 34 36  1  0
 34 13  1  0
  4 37  1  0
 32 38  1  0
 11 19  1  0
 32 39  2  0
 12 20  1  6
 39 40  1  0
 36 41  1  0
 14 21  1  0
 41 42  1  0
 15 22  1  0
 42 43  1  0
 17 23  1  0
 43 44  1  0
 17 24  1  1
 44 45  1  0
 18 25  1  0
 45 46  1  0
M  END
> <Source_Id>
C09561
LMPR0103410001

> <Synonyms>
Thapsigargin
LMPR0103410001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thapsigargin

> <Canonical_Smiles>
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C

> <MMDid>
6562

> <Molecular_Formula>
C34H50O12

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.33023

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    0.7345   -0.4793    0.0000 C   0  0  1  0  0  0
    1.0862    0.2724    0.0000 C   0  0  1  0  0  0
    1.3414   -1.0483    0.0000 C   0  0
   -0.0793   -0.6621    0.0000 C   0  0
    0.7310    1.0172    0.0000 C   0  0
    1.9138    0.1690    0.0000 O   0  0
    2.0690   -0.6483    0.0000 C   0  0
    1.2379   -1.8690    0.0000 C   0  0
   -0.7276   -0.1448    0.0000 C   0  0
   -0.0793    1.2000    0.0000 C   0  0  1  0  0  0
    2.8172   -1.0000    0.0000 O   0  0
   -0.7276    0.6793    0.0000 C   0  0
   -0.2655    2.0035    0.0000 C   0  0
   -1.4379    1.0931    0.0000 C   0  0
   -2.1552    0.6793    0.0000 C   0  0
   -2.1552   -0.1448    0.0000 C   0  0
   -2.8690   -0.5586    0.0000 C   0  0
   -1.4379   -0.5586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  2  0
  9 12  2  0
 10 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  6  7  1  0
 10 12  1  0
M  END
> <Source_Id>
C09562

> <Synonyms>
Tomentosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tomentosin

> <Canonical_Smiles>
C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CCC(=O)C

> <MMDid>
6563

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   12.2708  -13.3625    0.0000 C   0  0
   13.1436  -12.9500    0.0000 O   0  0
   11.5605  -12.9500    0.0000 C   0  0
   12.2708  -14.1834    0.0000 O   0  0
   17.5417  -14.2584    0.0000 O   0  0
   18.3603  -13.8542    0.0000 C   0  0
   19.0706  -14.2625    0.0000 C   0  0  2  0  0  0
   19.7851  -13.8542    0.0000 C   0  0
   20.4954  -14.2625    0.0000 C   0  0
   18.3603  -13.0334    0.0000 O   0  0
   15.4013  -14.5923    0.0000 C   0  0  1  0  0  0
   14.8893  -13.9499    0.0000 C   0  0
   16.2286  -14.5924    0.0000 C   0  0  2  0  0  0
   15.1459  -15.3779    0.0000 O   0  0
   15.0718  -13.1520    0.0000 C   0  0  1  0  0  0
   14.0722  -14.0277    0.0000 C   0  0
   16.7379  -13.9463    0.0000 C   0  0  2  0  0  0
   16.4865  -15.3753    0.0000 C   0  0  2  0  0  0
   17.0202  -14.8450    0.0000 O   0  0
   15.8137  -15.8639    0.0000 C   0  0
   15.8123  -12.7893    0.0000 C   0  0  2  0  0  0
   14.3639  -12.7302    0.0000 C   0  0
   13.7460  -13.2728    0.0000 C   0  0  1  0  0  0
   13.6521  -14.7326    0.0000 C   0  0
   16.5555  -13.1439    0.0000 C   0  0
   16.4781  -16.1896    0.0000 C   0  0
   17.1932  -15.7923    0.0000 O   0  0
   15.8140  -16.6835    0.0000 O   0  0
   15.8071  -11.9709    0.0000 O   0  0
   16.5261  -12.3807    0.0000 C   0  0
   15.7819  -11.1494    0.0000 C   0  0
   19.0706  -15.0834    0.0000 C   0  0
   16.4766  -10.7149    0.0000 C   0  0
   15.0578  -10.7629    0.0000 O   0  0
   10.8450  -13.3607    0.0000 C   0  0
   11.5626  -12.1250    0.0000 C   0  0
   12.2781  -11.7143    0.0000 C   0  0
  1  3  1  0
  7  8  1  0
  8  9  1  0
  1  2  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  1  0
 13 19  1  1
 14 20  1  0
 15 21  1  0
 15 22  1  6
 16 23  1  0
 16 24  1  0
 17 25  1  0
 17  5  1  6
 18 26  1  1
 18 27  1  6
 20 28  2  0
 21 29  1  1
 21 30  1  6
 23  2  1  6
 29 31  1  0
 18 20  1  0
 21 25  1  0
 22 23  1  0
  6 10  2  0
  7 32  1  6
 31 33  1  0
  1  4  2  0
 31 34  2  0
  3 35  1  0
  5  6  1  0
  3 36  2  0
  6  7  1  0
 36 37  1  0
M  END
> <Source_Id>
C09563

> <Synonyms>
Trilobolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trilobolide

> <Canonical_Smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@H]2C[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O)C

> <MMDid>
6564

> <Molecular_Formula>
C27H38O10

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.2465

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    6.9883  -11.7240    0.0000 C   0  0
    7.6992  -12.1378    0.0000 C   0  0
    6.9883  -10.8991    0.0000 O   0  0
    6.3583  -12.0542    0.0000 O   0  0
    5.1173  -12.2774    0.0000 C   0  0  1  0  0  0
    4.2794  -12.2971    0.0000 C   0  0  2  0  0  0
    5.6274  -11.6135    0.0000 C   0  0  2  0  0  0
    5.3952  -13.0668    0.0000 C   0  0
    4.0377  -13.0978    0.0000 O   0  0
    3.7542  -11.6434    0.0000 C   0  0
    5.4345  -10.8056    0.0000 C   0  0
    4.7294  -13.5764    0.0000 C   0  0
    6.1792  -13.3130    0.0000 C   0  0
    2.9382  -11.7298    0.0000 C   0  0
    4.6777  -10.4612    0.0000 C   0  0
    4.7411  -14.4012    0.0000 O   0  0
    2.5934  -10.9759    0.0000 C   0  0
    2.5166  -12.4367    0.0000 C   0  0
    3.9256  -10.8357    0.0000 C   0  0
    4.6601   -9.6328    0.0000 C   0  0
    3.2090  -10.4228    0.0000 C   0  0
  4  1  1  0
  1  2  1  0
  1  3  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  1  6
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
  9 12  1  0
 19 21  1  0
  7  4  1  6
M  END
> <Source_Id>
C09564

> <Synonyms>
Tulipinolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tulipinolide

> <Canonical_Smiles>
CC(=O)O[C@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6565

> <Molecular_Formula>
C17H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.15181

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.0897    0.1448    0.0000 C   0  0
   -0.0897   -0.6828    0.0000 C   0  0
    0.6276    0.5517    0.0000 C   0  0
   -0.8069    0.5517    0.0000 C   0  0
    0.6241   -1.1000    0.0000 C   0  0
   -0.8069   -1.0897    0.0000 C   0  0
    0.6276    1.3828    0.0000 C   0  0
    1.3379    0.1379    0.0000 C   0  0
   -0.8069    1.3828    0.0000 C   0  0
    0.6172   -1.9241    0.0000 C   0  0
    1.3379   -0.6931    0.0000 C   0  0
   -0.8103   -1.9138    0.0000 C   0  0
   -0.0862    1.7966    0.0000 C   0  0
    2.1310    0.3931    0.0000 C   0  0
   -1.5241    1.7966    0.0000 O   0  0
   -0.1000   -2.3310    0.0000 C   0  0
    2.1310   -0.9517    0.0000 C   0  0
   -1.5345   -2.3138    0.0000 O   0  0
   -0.0931    2.6241    0.0000 O   0  0
    2.6207   -0.2793    0.0000 N   0  0
   -2.2448    1.3862    0.0000 C   0  0
   -2.2448   -1.8966    0.0000 C   0  0
   -0.8138    3.0345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 18 22  1  0
 19 23  1  0
  9 13  1  0
 12 16  1  0
 17 20  1  0
M  END
> <Source_Id>
C09565

> <Synonyms>
Laurifine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laurifine

> <Canonical_Smiles>
COc1ccc2CCNCCc3cc(OC)c(OC)cc3c2c1

> <MMDid>
6566

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    6.3095  -12.0152    0.0000 O   0  0
    7.0239  -11.6027    0.0000 C   0  0
    7.7384  -12.0152    0.0000 C   0  0
    7.0239  -10.7777    0.0000 O   0  0
    5.1185  -12.2734    0.0000 C   0  0  1  0  0  0
    4.2851  -12.3040    0.0000 C   0  0  2  0  0  0
    5.6157  -11.6071    0.0000 C   0  0  1  0  0  0
    5.4025  -13.0550    0.0000 C   0  0
    4.0539  -13.1036    0.0000 O   0  0
    3.7514  -11.6614    0.0000 C   0  0
    5.4124  -10.8060    0.0000 C   0  0
    4.7475  -13.5690    0.0000 C   0  0
    6.1896  -13.2867    0.0000 C   0  0
    2.9408  -11.7542    0.0000 C   0  0
    4.6553  -10.4715    0.0000 C   0  0
    4.7699  -14.3894    0.0000 O   0  0
    2.5904  -11.0090    0.0000 C   0  0
    2.5326  -12.4665    0.0000 C   0  0
    3.9123  -10.8515    0.0000 C   0  0
    4.6270   -9.6476    0.0000 C   0  0
    3.1946  -10.4521    0.0000 C   0  0
  2  4  2  0
  2  3  1  0
  1  2  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  1  6
  6 10  1  0
  7 11  1  0
  7  1  1  1
  8 12  1  0
  8 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
  9 12  1  0
 19 21  1  0
M  END
> <Source_Id>
C09566

> <Synonyms>
epi-Tulipinolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epi-Tulipinolide

> <Canonical_Smiles>
CC(=O)O[C@@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@H]12)\C)\C

> <MMDid>
6567

> <Molecular_Formula>
C17H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.15181

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   17.5783  -13.7622    0.0000 C   0  0
   18.2990  -13.3484    0.0000 C   0  0
   17.5818  -14.5932    0.0000 C   0  0
   16.8611  -13.3449    0.0000 C   0  0
   19.0128  -13.7656    0.0000 C   0  0
   18.3025  -12.5173    0.0000 C   0  0
   18.2956  -15.0070    0.0000 C   0  0
   16.8680  -15.0036    0.0000 C   0  0
   16.8542  -12.5173    0.0000 C   0  0
   16.0749  -13.6070    0.0000 O   0  0
   19.0094  -14.5932    0.0000 C   0  0
   19.7404  -13.3553    0.0000 N   0  0
   17.5818  -12.1001    0.0000 C   0  0
   19.0232  -12.1036    0.0000 C   0  0
   18.2956  -15.8311    0.0000 C   0  0
   16.8645  -15.8277    0.0000 C   0  0
   16.0645  -12.2656    0.0000 O   0  0
   15.5818  -12.9415    0.0000 C   0  0
   19.7266  -15.0070    0.0000 O   0  0
   19.7439  -12.5208    0.0000 C   0  0
   17.5783  -16.2415    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 15 21  2  0
  7 11  1  0
  9 13  1  0
 14 20  2  0
 16 21  1  0
 17 18  1  0
M  END
> <Source_Id>
C09567

> <Synonyms>
Liriodenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Liriodenine

> <Canonical_Smiles>
O=C1c2ccccc2c3c4OCOc4cc5ccnc1c35

> <MMDid>
6568

> <Molecular_Formula>
C17H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.058244

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    6.0375  -12.5500    0.0000 O   0  0
    6.8561  -12.1375    0.0000 C   0  0
    7.5664  -12.5500    0.0000 C   0  0
    6.8561  -11.3167    0.0000 O   0  0
    3.4576  -12.2157    0.0000 C   0  0  2  0  0  0
    3.9933  -12.8457    0.0000 C   0  0  2  0  0  0
    3.6121  -11.4050    0.0000 C   0  0  2  0  0  0
    2.8298  -11.6838    0.0000 O   0  0
    4.8155  -12.8265    0.0000 C   0  0  1  0  0  0
    3.7551  -13.6346    0.0000 O   0  0
    4.3495  -11.0227    0.0000 C   0  0
    3.0183  -10.8427    0.0000 C   0  0
    5.3113  -12.1611    0.0000 C   0  0  1  0  0  0
    5.0893  -13.6040    0.0000 C   0  0
    4.4337  -14.1057    0.0000 C   0  0
    4.4356  -10.2093    0.0000 C   0  0
    5.1002  -11.3620    0.0000 C   0  0
    5.8759  -13.8447    0.0000 C   0  0
    4.4529  -14.9279    0.0000 O   0  0
    5.2383  -10.0389    0.0000 C   0  0  2  0  0  0
    5.6519  -10.7434    0.0000 C   0  0  2  0  0  0
    6.0534  -10.0273    0.0000 O   0  0
    6.4787  -10.7146    0.0000 C   0  0
  2  4  2  0
  2  3  1  0
  1  2  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  1  0
  6 10  1  6
  7 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  0
 13 17  1  0
 13  1  1  1
 14 18  2  0
 15 19  2  0
 20 16  1  1
 17 21  1  0
 20 22  1  0
 21 23  1  1
  7  8  1  0
 14 15  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C09568

> <Synonyms>
epi-Tulipinolide diepoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epi-Tulipinolide diepoxide

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]3(C)O[C@@H]3[C@H]4OC(=O)C(=C)[C@H]14

> <MMDid>
6569

> <Molecular_Formula>
C17H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.14164

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   11.8115  -11.4845    0.0000 C   0  0
   12.5288  -11.9052    0.0000 C   0  0
   11.8150  -10.6569    0.0000 C   0  0
   11.1012  -11.9017    0.0000 C   0  0
   12.5253  -12.7259    0.0000 C   0  0
   13.2460  -11.4914    0.0000 N   0  0
   11.1012  -10.2431    0.0000 C   0  0
   12.5357  -10.2465    0.0000 C   0  0
   10.3805  -11.4845    0.0000 C   0  0
   13.2391  -13.1362    0.0000 C   0  0
   11.8046  -13.1362    0.0000 O   0  0
   13.2495  -10.6603    0.0000 C   0  0
   10.3805  -10.6569    0.0000 C   0  0
    9.6633  -11.9017    0.0000 O   0  0
   13.2357  -13.9638    0.0000 C   0  0
   13.9598  -12.7259    0.0000 C   0  0
    9.6633  -10.2431    0.0000 O   0  0
   13.9495  -14.3845    0.0000 C   0  0
   14.6770  -13.1431    0.0000 C   0  0
    8.9460  -10.6569    0.0000 C   0  0
   14.6702  -13.9707    0.0000 C   0  0
   15.3839  -14.3845    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 21 22  1  0
  8 12  1  0
  9 13  1  0
 19 21  1  0
M  END
> <Source_Id>
C09569

> <Synonyms>
Longifolonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Longifolonine

> <Canonical_Smiles>
COc1cc2CCN=C(C(=O)c3ccc(O)cc3)c2cc1O

> <MMDid>
6570

> <Molecular_Formula>
C17H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.100109

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
    5.0733  -10.6176    0.0000 C   0  0  2  0  0  0
    4.9051  -11.4147    0.0000 C   0  0  1  0  0  0
    5.8766  -10.5389    0.0000 C   0  0  1  0  0  0
    4.2872  -10.4190    0.0000 C   0  0
    4.8602   -9.8349    0.0000 O   0  0
    5.6056  -11.8159    0.0000 C   0  0  1  0  0  0
    4.2010  -11.8159    0.0000 C   0  0  1  0  0  0
    4.1975  -11.0092    0.0000 C   0  0
    6.2027  -11.2740    0.0000 C   0  0  1  0  0  0
    6.6730  -10.6141    0.0000 O   0  0
    5.6056  -12.6262    0.0000 C   0  0  2  0  0  0
    6.3027  -12.2180    0.0000 O   0  0
    4.2010  -12.6262    0.0000 C   0  0  1  0  0  0
    3.5004  -11.4147    0.0000 O   0  0
    4.9051  -13.0316    0.0000 C   0  0  1  0  0  0
    5.7168  -13.3555    0.0000 C   0  0
    4.2155  -13.3555    0.0000 O   0  0
    4.9051  -13.8384    0.0000 C   0  0
    6.3681  -13.8020    0.0000 O   0  0
    4.2010  -14.2370    0.0000 C   0  0
    5.6056  -14.2439    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  6
  6 11  1  0
  6 12  1  6
  7 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  1
 13 17  1  1
 15 18  1  6
 16 19  2  0
 18 20  1  0
 18 21  2  0
  4  5  1  0
  6  9  1  0
  9 10  1  6
 13 15  1  0
 16 17  1  0
M  END
> <Source_Id>
C09570

> <Synonyms>
Tutin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tutin

> <Canonical_Smiles>
CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)[C@H]4O[C@H]4[C@]5(CO5)[C@]3(C)[C@@H]2O

> <MMDid>
6571

> <Molecular_Formula>
C15H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.11034

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   11.4086  -11.4435    0.0000 C   0  0
   11.4121  -10.6125    0.0000 C   0  0
   12.1259  -11.8608    0.0000 C   0  0  3  0  0  0
   10.6983  -11.8608    0.0000 C   0  0
   10.6983  -10.2022    0.0000 C   0  0
   12.1328  -10.2056    0.0000 C   0  0
   12.8466  -11.4470    0.0000 N   0  0
   12.1190  -12.6849    0.0000 C   0  0
    9.9776  -11.4435    0.0000 C   0  0
    9.9776  -10.6125    0.0000 C   0  0
   12.8500  -10.6194    0.0000 C   0  0
   13.5569  -11.8642    0.0000 C   0  0
   12.8362  -13.0918    0.0000 C   0  0
    9.2638  -11.8608    0.0000 O   0  0
    9.2638  -10.2022    0.0000 O   0  0
   13.5569  -12.6849    0.0000 C   0  0
   12.8328  -13.9228    0.0000 C   0  0
    8.5465  -10.6125    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  4
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 15 18  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C09571

> <Synonyms>
Lophocerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lophocerine

> <Canonical_Smiles>
COc1cc2CCN(C)C(CC(C)C)c2cc1O

> <MMDid>
6572

> <Molecular_Formula>
C15H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.172879

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    7.5460  -11.7634    0.0000 C   0  0
    8.2556  -12.1772    0.0000 C   0  0  1  0  0  0
    7.5460  -10.9434    0.0000 O   0  0
    9.0755  -12.1772    0.0000 C   0  0  2  0  0  0
    8.6625  -11.4676    0.0000 O   0  0
    8.2522  -12.9971    0.0000 C   0  0
    9.7852  -11.7599    0.0000 C   0  0
    6.8042  -12.1750    0.0000 O   0  0
    5.5643  -12.3894    0.0000 C   0  0  1  0  0  0
    4.7412  -12.3962    0.0000 C   0  0  2  0  0  0
    6.0677  -11.7391    0.0000 C   0  0  1  0  0  0
    5.8245  -13.1715    0.0000 C   0  0
    4.2159  -11.7587    0.0000 C   0  0
    4.4931  -13.1832    0.0000 O   0  0
    5.8765  -10.9335    0.0000 C   0  0
    5.1613  -13.6608    0.0000 C   0  0
    6.6083  -13.4139    0.0000 C   0  0
    3.3950  -11.8412    0.0000 C   0  0
    5.1314  -10.5906    0.0000 C   0  0
    5.1698  -14.4809    0.0000 O   0  0
    3.0676  -11.0892    0.0000 C   0  0  2  0  0  0
    2.9855  -12.5543    0.0000 C   0  0
    4.3906  -10.9555    0.0000 C   0  0
    5.1183   -9.7720    0.0000 C   0  0
    3.6802  -10.5412    0.0000 C   0  0
    2.2810  -10.5613    0.0000 O   0  0
    1.5710  -11.0233    0.0000 C   0  0
    0.8648  -10.6137    0.0000 C   0  0
    1.5710  -11.8432    0.0000 O   0  0
  2  6  1  1
  4  7  1  6
  4  5  1  0
  8  1  1  0
  1  2  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  1
 10 13  1  1
 10 14  1  0
 11  8  1  1
 11 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 21 26  1  1
 14 16  1  0
 23 25  1  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C09572

> <Synonyms>
Ursiniolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ursiniolide A

> <Canonical_Smiles>
C[C@H]1O[C@@]1(C)C(=O)O[C@@H]2C\C(=C\C[C@H](OC(=O)C)\C(=C\[C@@H]3OC(=O)C(=C)[C@H]23)\C)\C

> <MMDid>
6573

> <Molecular_Formula>
C22H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.183505

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    0.3966   -0.0862    0.0000 C   0  0
   -0.3103   -0.5000    0.0000 C   0  0
    0.4000    0.7414    0.0000 C   0  0
    1.1138   -0.5034    0.0000 C   0  0  1  0  0  0
   -1.0310   -0.0828    0.0000 C   0  0
   -0.4897   -1.3138    0.0000 O   0  0
   -0.3103    1.1586    0.0000 C   0  0
    1.1207    1.1552    0.0000 C   0  0
    1.8345   -0.0931    0.0000 N   0  0
    1.1069   -1.3276    0.0000 C   0  0
   -1.0310    0.7414    0.0000 C   0  0
   -1.6517   -0.6414    0.0000 O   0  0
   -1.3172   -1.3966    0.0000 C   0  0
    1.8379    0.7379    0.0000 C   0  0
    2.5483   -0.5034    0.0000 C   0  0
   -1.7483    1.1586    0.0000 O   0  0
   -2.4655    0.7483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 16 17  1  0
  7 11  2  0
  9 14  1  0
 12 13  1  0
M  END
> <Source_Id>
C09573

> <Synonyms>
Lophophorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lophophorine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H](C)c2c3OCOc13

> <MMDid>
6574

> <Molecular_Formula>
C13H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.120844

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   16.4444  -15.1488    0.0000 C   0  0  2  0  0  0
   16.7927  -14.3971    0.0000 C   0  0  2  0  0  0
   15.6306  -15.3385    0.0000 C   0  0
   17.0513  -15.7143    0.0000 C   0  0
   16.4341  -13.6488    0.0000 C   0  0
   17.6168  -14.4971    0.0000 O   0  0
   14.9754  -14.8212    0.0000 C   0  0  1  0  0  0
   17.7754  -15.3109    0.0000 C   0  0
   16.9513  -16.5316    0.0000 C   0  0
   15.6237  -13.4730    0.0000 C   0  0  2  0  0  0
   14.9754  -13.9971    0.0000 C   0  0  2  0  0  0
   14.2616  -15.2316    0.0000 C   0  0
   14.9720  -15.6454    0.0000 C   0  0
   18.5237  -15.6592    0.0000 O   0  0
   15.6168  -12.6454    0.0000 C   0  0
   14.2616  -13.5833    0.0000 C   0  0
   13.5478  -14.8212    0.0000 O   0  0
   13.5478  -13.9971    0.0000 C   0  0
   12.8306  -13.5833    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  1
  8 14  2  0
 10 15  1  6
 11 16  1  1
 12 17  1  0
 16 18  1  0
 18 19  2  0
  6  8  1  0
 10 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C09574

> <Synonyms>
Vermeerin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vermeerin

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]3(C)COC(=O)C[C@@H]13

> <MMDid>
6575

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   16.6076  -11.1688    0.0000 C   0  0
   15.8939  -10.7446    0.0000 C   0  0
   17.3283  -10.7619    0.0000 C   0  0
   16.6042  -11.9963    0.0000 N   0  0
   15.1766  -11.1515    0.0000 C   0  0
   15.9042   -9.9205    0.0000 C   0  0  1  0  0  0
   17.3352   -9.9412    0.0000 C   0  0
   18.0283  -11.1825    0.0000 C   0  0
   15.8801  -12.3998    0.0000 C   0  0
   15.1628  -11.9791    0.0000 C   0  0
   14.4628  -10.7343    0.0000 C   0  0
   16.6249   -9.5205    0.0000 C   0  0
   15.1870   -9.5067    0.0000 O   0  0
   18.0490   -9.5377    0.0000 C   0  0
   18.7456  -10.7757    0.0000 C   0  0
   14.4525  -12.3998    0.0000 C   0  0
   13.7421  -11.1481    0.0000 C   0  0
   18.7559   -9.9550    0.0000 C   0  0
   19.5214  -11.0481    0.0000 O   0  0
   13.7352  -11.9757    0.0000 C   0  0
   14.2697  -13.2101    0.0000 O   0  0
   19.5421   -9.7205    0.0000 O   0  0
   20.0145  -10.3894    0.0000 C   0  0
   13.1111  -12.5239    0.0000 O   0  0
   13.4421  -13.2894    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
  7 12  1  0
  9 10  1  0
 15 18  1  0
 17 20  1  0
 22 23  1  0
 24 25  1  0
M  END
> <Source_Id>
C09575

> <Synonyms>
(+)-Luguine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Luguine

> <Canonical_Smiles>
O[C@@H]1Cc2cc3OCOc3cc2c4ncc5c6OCOc6ccc5c14

> <MMDid>
6576

> <Molecular_Formula>
C19H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.079374

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   14.0231  -15.4145    0.0000 C   0  0  1  0  0  0
   14.0265  -14.6041    0.0000 C   0  0  2  0  0  0
   14.7197  -15.8255    0.0000 C   0  0  2  0  0  0
   13.3266  -15.8221    0.0000 C   0  0
   14.7266  -14.2083    0.0000 C   0  0
   13.3266  -14.2048    0.0000 C   0  0
   14.0196  -13.7973    0.0000 C   0  0
   15.4273  -15.4180    0.0000 C   0  0  1  0  0  0
   14.7197  -16.6324    0.0000 O   0  0
   12.6273  -15.4145    0.0000 C   0  0
   13.3266  -16.6290    0.0000 C   0  0
   15.4307  -14.6110    0.0000 C   0  0  1  0  0  0
   12.6273  -14.6041    0.0000 O   0  0
   14.7128  -13.3911    0.0000 C   0  0
   16.1204  -15.8255    0.0000 C   0  0
   16.1204  -16.6324    0.0000 C   0  0
   11.9308  -15.8221    0.0000 O   0  0
   16.2988  -14.9228    0.0000 O   0  0
   16.7530  -15.4846    0.0000 C   0  0
   16.7546  -17.1632    0.0000 O   0  0
   16.9989  -14.5194    0.0000 C   0  0
   17.6988  -14.9194    0.0000 C   0  0
   16.9955  -13.7091    0.0000 O   0  0
   18.3878  -14.5125    0.0000 C   0  0
   17.6988  -15.7222    0.0000 C   0  0
   19.0877  -14.9125    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
  9 16  1  0
 10 17  2  0
 12 18  1  6
 15 19  2  0
 16 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  2  0
 24 26  1  0
  8 12  1  0
 10 13  1  0
 15 16  1  0
M  END
> <Source_Id>
C09576

> <Synonyms>
Vernodalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernodalin

> <Canonical_Smiles>
OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13)C=C

> <MMDid>
6577

> <Molecular_Formula>
C19H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.120905

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    5.8000  -11.4750    0.0000 O   0  0
    6.6686  -10.9875    0.0000 C   0  0
    7.3706  -11.3917    0.0000 C   0  0
    8.0767  -10.9875    0.0000 C   0  0
    6.6686  -10.1750    0.0000 O   0  0
    7.3706  -12.2083    0.0000 C   0  0
    8.7787  -11.3917    0.0000 O   0  0
    3.6566  -11.1016    0.0000 C   0  0  2  0  0  0
    3.6531  -11.9201    0.0000 C   0  0  1  0  0  0
    4.3648  -10.6919    0.0000 C   0  0
    2.9477  -10.6885    0.0000 C   0  0
    3.6497  -10.2865    0.0000 C   0  0
    4.3579  -12.3255    0.0000 C   0  0  2  0  0  0
    2.9477  -12.3221    0.0000 C   0  0
    5.0703  -11.1085    0.0000 C   0  0  1  0  0  0
    2.2395  -11.1016    0.0000 O   0  0
    4.3510   -9.8665    0.0000 C   0  0
    5.0668  -11.9270    0.0000 C   0  0  1  0  0  0
    4.3544  -13.1441    0.0000 O   0  0
    2.2395  -11.9201    0.0000 C   0  0
    2.9512  -13.1406    0.0000 C   0  0
    5.7716  -12.3324    0.0000 C   0  0
    1.5348  -12.3221    0.0000 O   0  0
    5.7611  -13.2039    0.0000 C   0  0
    6.4189  -11.9681    0.0000 C   0  0
    6.5049  -13.6510    0.0000 O   0  0
    5.1053  -13.6539    0.0000 O   0  0
    7.3270  -13.2016    0.0000 C   0  0
  2  5  2  0
  2  3  1  0
  3  6  2  0
  1  2  1  0
  4  7  1  0
  3  4  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 13 19  1  6
 14 20  1  0
 14 21  2  0
 15  1  1  6
 18 22  1  1
 20 23  2  0
 22 24  1  0
 22 25  2  0
 24 26  1  0
 24 27  2  0
 26 28  1  0
 15 18  1  0
 16 20  1  0
M  END
> <Source_Id>
C09577

> <Synonyms>
Vernodalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernodalol

> <Canonical_Smiles>
COC(=O)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C

> <MMDid>
6578

> <Molecular_Formula>
C20H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.14712

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   14.8319  -21.6292    0.0000 O   0  0
   13.9625  -22.0458    0.0000 C   0  0
   13.2522  -21.6334    0.0000 C   0  0
   13.9625  -22.8667    0.0000 O   0  0
   12.5419  -22.0458    0.0000 C   0  0
   11.8316  -21.6334    0.0000 C   0  0
   12.5419  -22.8667    0.0000 C   0  0
   16.7353  -22.6270    0.0000 C   0  0  2  0  0  0
   17.2477  -23.2753    0.0000 C   0  0  2  0  0  0
   16.9274  -21.8290    0.0000 C   0  0  1  0  0  0
   15.9185  -22.6968    0.0000 C   0  0
   18.0736  -23.2781    0.0000 C   0  0  2  0  0  0
   16.9899  -24.0637    0.0000 O   0  0
   16.2224  -21.4044    0.0000 C   0  0
   17.6713  -21.4769    0.0000 C   0  0
   15.5996  -21.9448    0.0000 C   0  0  2  0  0  0
   15.4888  -23.3970    0.0000 C   0  0
   18.3272  -24.0735    0.0000 C   0  0
   18.5938  -22.6350    0.0000 C   0  0
   17.6553  -24.5531    0.0000 C   0  0
   18.4148  -21.8319    0.0000 C   0  0
   17.6723  -20.6538    0.0000 C   0  0
   19.1100  -24.3273    0.0000 C   0  0
   17.6515  -25.3743    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
 10 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  1  0
 15 22  2  0
 18 23  2  0
 20 24  2  0
 14 16  1  0
 18 20  1  0
 19 21  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  0
  9 13  1  6
 16  1  1  1
M  END
> <Source_Id>
C09578

> <Synonyms>
Vernoflexin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernoflexin

> <Canonical_Smiles>
CC(=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C)C

> <MMDid>
6579

> <Molecular_Formula>
C20H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.16746

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    5.8332  -11.7199    0.0000 C   0  0  2  0  0  0
    6.3372  -12.3833    0.0000 C   0  0  2  0  0  0
    6.0361  -10.9227    0.0000 C   0  0  1  0  0  0
    5.0178  -11.7700    0.0000 C   0  0
    7.1688  -12.3979    0.0000 C   0  0  2  0  0  0
    6.0672  -13.1691    0.0000 O   0  0
    5.3404  -10.4806    0.0000 C   0  0
    6.7905  -10.5747    0.0000 C   0  0
    4.7122  -11.0081    0.0000 C   0  0  2  0  0  0
    4.5818  -12.4671    0.0000 C   0  0
    7.4112  -13.1924    0.0000 C   0  0
    7.6975  -11.7544    0.0000 C   0  0
    6.7323  -13.6653    0.0000 C   0  0
    7.5322  -10.9437    0.0000 C   0  0
    6.8069   -9.7525    0.0000 C   0  0
    3.9785  -10.5201    0.0000 O   0  0
    8.1864  -13.4552    0.0000 C   0  0
    6.7159  -14.4874    0.0000 O   0  0
    3.2448  -10.9772    0.0000 C   0  0  2  0  0  0
    2.5318  -10.5710    0.0000 O   0  0
    3.2448  -11.8005    0.0000 C   0  0  1  0  0  0
    1.8222  -10.9806    0.0000 C   0  0  1  0  0  0
    2.5352  -12.2143    0.0000 C   0  0  2  0  0  0
    3.9580  -12.2109    0.0000 O   0  0
    1.8222  -11.8040    0.0000 C   0  0  2  0  0  0
    1.1091  -10.5745    0.0000 C   0  0
    2.5352  -13.0378    0.0000 O   0  0
    1.1125  -12.2178    0.0000 O   0  0
    0.4004  -10.9857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  1
 11 17  2  0
 13 18  2  0
  7  9  1  0
 11 13  1  0
 12 14  1  0
 19 16  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 23 25  1  0
 26 29  1  0
M  END
> <Source_Id>
C09579

> <Synonyms>
Vernoflexuoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernoflexuoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6580

> <Molecular_Formula>
C21H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.17842

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   -0.0862    2.0276    0.0000 C   0  0
    0.5931    1.6345    0.0000 C   0  0
   -0.7724    1.6379    0.0000 C   0  0  1  0  0  0
   -0.0828    2.8103    0.0000 C   0  0
   -0.1966   -0.2586    0.0000 O   0  0
    1.2724    2.0276    0.0000 C   0  0
   -0.7793    0.8621    0.0000 C   0  0
   -1.4379    2.0345    0.0000 N   0  3
    0.5931    3.2000    0.0000 C   0  0
   -0.7552    3.2034    0.0000 C   0  0
    0.5000   -0.6138    0.0000 C   0  0
    1.2724    2.8103    0.0000 C   0  0
    1.9483    1.6345    0.0000 O   0  0
   -2.1138    0.8655    0.0000 C   0  0
   -1.4207    2.8103    0.0000 C   0  0
   -2.1138    1.6552    0.0000 C   0  0
   -2.1138    2.4276    0.0000 C   0  0
    0.5379   -1.4000    0.0000 C   0  0
    1.1552   -0.1862    0.0000 C   0  0
    1.9483    3.2000    0.0000 O   0  0
   -1.4414    0.4724    0.0000 C   0  0
   -2.7931    0.4793    0.0000 C   0  0
    1.2379   -1.7517    0.0000 C   0  0
    1.8552   -0.5448    0.0000 C   0  0
    1.1172    0.5931    0.0000 O   0  0
    2.6138    2.8138    0.0000 C   0  0
   -1.4414   -0.3103    0.0000 C   0  0
   -2.7966   -0.3069    0.0000 C   0  0
    1.2793   -2.5276    0.0000 C   0  0  2  0  0  0
    1.8931   -1.3241    0.0000 C   0  0
    1.7724    1.0138    0.0000 C   0  0
   -2.1207   -0.7000    0.0000 C   0  0
    0.6207   -2.9586    0.0000 C   0  0
    1.9724   -2.8793    0.0000 N   0  0
    2.5897   -1.6724    0.0000 C   0  0
   -2.1207   -1.4621    0.0000 O   0  0
   -0.0724   -2.6034    0.0000 C   0  0
    2.6207   -2.4448    0.0000 C   0  0
    1.9690   -3.6552    0.0000 C   0  0
   -0.7724   -1.4448    0.0000 C   0  0
   -0.0862   -1.8207    0.0000 C   0  0
   -0.7379   -3.0103    0.0000 C   0  0
   -1.4414   -1.8517    0.0000 C   0  0
   -1.4241   -2.6379    0.0000 C   0  0
   -2.2241   -1.8483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  2  0
 11 19  1  0
 12 20  1  0
 14 21  2  0
 14 22  1  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
 25 31  1  0
 27 32  2  0
 29 33  1  1
 29 34  1  0
 30 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 36 40  1  0
 37 41  2  0
 37 42  1  0
 40 43  2  0
 42 44  2  0
 43 45  1  0
  9 12  2  0
 10 15  1  0
 24 30  1  0
 28 32  1  0
 35 38  1  0
 40 41  1  0
 43 44  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C09580

> <Synonyms>
Macoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Macoline

> <Canonical_Smiles>
COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4

> <MMDid>
6581

> <Molecular_Formula>
C37H41N2O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
609.297012

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.5414    0.5724    0.0000 C   0  0
   -0.1690    0.1621    0.0000 C   0  0
    1.2552    0.1621    0.0000 C   0  0  2  0  0  0
    0.5448    1.4000    0.0000 C   0  0
   -0.1655   -0.6621    0.0000 C   0  0
   -0.8897    0.5724    0.0000 C   0  0
    1.2517   -0.6621    0.0000 C   0  0
    1.9793    0.5655    0.0000 N   0  3
   -0.1690    1.8172    0.0000 C   0  0
    1.2655    1.8138    0.0000 C   0  0
    0.5379   -1.0759    0.0000 C   0  0
   -0.8793   -1.0724    0.0000 C   0  0
   -0.8897    1.4000    0.0000 C   0  0
   -1.6035    0.1586    0.0000 O   0  0
    1.9828    1.3966    0.0000 C   0  0
    2.6897    0.1552    0.0000 C   0  0
    2.6897    0.9897    0.0000 C   0  0
    0.5379   -1.8966    0.0000 C   0  0
   -0.8793   -1.8931    0.0000 C   0  0
   -1.6000   -0.6517    0.0000 O   0  0
   -1.6103    1.8172    0.0000 O   0  0
   -0.1690   -2.3034    0.0000 C   0  0
   -1.6035   -2.2931    0.0000 O   0  0
   -2.3310    1.4069    0.0000 C   0  0
   -2.3172   -1.8793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  1  0
 12 19  2  0
 12 20  1  0
 13 21  1  0
 18 22  2  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 19 22  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C09581

> <Synonyms>
Magnoflorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnoflorine

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(O)c4c2c1O

> <MMDid>
6582

> <Molecular_Formula>
C20H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
342.171083

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.5172   -0.1310    0.0000 C   0  0  1  0  0  0
   -0.5138    0.6724    0.0000 C   0  0  2  0  0  0
    0.1759   -0.5345    0.0000 C   0  0  2  0  0  0
   -1.2069   -0.5310    0.0000 C   0  0
    0.1828    1.0724    0.0000 C   0  0
   -1.2069    1.0759    0.0000 C   0  0
   -0.5207    1.4793    0.0000 C   0  0
    0.8759   -0.1345    0.0000 C   0  0  1  0  0  0
    0.1759   -1.3379    0.0000 O   0  0
   -1.9069   -0.1310    0.0000 C   0  0
   -1.2069   -1.3379    0.0000 C   0  0
    0.8793    0.6690    0.0000 C   0  0  1  0  0  0
   -1.9069    0.6724    0.0000 O   0  0
    0.1690    1.8862    0.0000 C   0  0
    1.5724   -0.5345    0.0000 C   0  0
    1.5724   -1.3379    0.0000 C   0  0
   -2.6034   -0.5310    0.0000 O   0  0
    1.5793    1.0655    0.0000 O   0  0
    2.2690   -0.1345    0.0000 C   0  0
    2.1379   -1.9103    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
  9 16  1  0
 10 17  2  0
 12 18  1  6
 15 19  2  0
 16 20  2  0
  8 12  1  0
 10 13  1  0
 15 16  1  0
M  END
> <Source_Id>
C09582

> <Synonyms>
Vernolepin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernolepin

> <Canonical_Smiles>
O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13)C=C

> <MMDid>
6583

> <Molecular_Formula>
C15H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.099775

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    5.7567  -12.6045    0.0000 O   0  0
    6.4627  -12.1962    0.0000 C   0  0
    7.1731  -12.6045    0.0000 C   0  0
    7.8792  -12.1962    0.0000 C   0  0
    6.4627  -11.3795    0.0000 O   0  0
    7.1731  -13.4212    0.0000 C   0  0
    4.4874  -10.3198    0.0000 C   0  0  2  0  0  0
    3.8708   -9.9078    0.0000 C   0  0  2  0  0  0
    4.5685   -9.5352    0.0000 O   0  0
    4.8980  -11.1457    0.0000 C   0  0
    3.8671  -10.8130    0.0000 C   0  0  1  0  0  0
    2.8294   -9.9056    0.0000 C   0  0
    4.8972  -12.0938    0.0000 C   0  0  1  0  0  0
    4.3221  -11.2907    0.0000 O   0  0
    3.2896  -10.6684    0.0000 O   0  0
    2.3753  -10.6477    0.0000 C   0  0
    4.2095  -12.7080    0.0000 C   0  0  2  0  0  0
    3.5733  -11.7222    0.0000 C   0  0
    2.7120  -11.4084    0.0000 C   0  0
    3.3860  -12.6993    0.0000 C   0  0  1  0  0  0
    4.4563  -13.4934    0.0000 C   0  0
    2.7399  -12.0382    0.0000 C   0  0
    3.1265  -13.4791    0.0000 O   0  0
    3.7841  -13.9706    0.0000 C   0  0
    5.0980  -13.8126    0.0000 C   0  0
    3.7733  -14.8016    0.0000 O   0  0
  3  6  2  0
  1  2  1  0
  3  4  1  0
  2  5  2  0
  2  3  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  7 11  1  0
  8 12  1  1
 10 13  1  0
 11 14  1  0
 11 15  1  1
 12 16  1  0
 13 17  1  0
 13  1  1  6
 14 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  1  6
 21 24  1  0
 21 25  2  0
 24 26  2  0
  8  9  1  0
 18 19  1  0
 20 22  1  0
 23 24  1  0
M  END
> <Source_Id>
C09583

> <Synonyms>
Vernolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernolide

> <Canonical_Smiles>
CC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(=C\[C@H]4OC(=O)C(=C)[C@H]14)\CO[C@H]3O

> <MMDid>
6584

> <Molecular_Formula>
C19H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.136555

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    4.3686  -11.7641    0.0000 C   0  0  2  0  0  0
    4.3652  -12.5676    0.0000 C   0  0  1  0  0  0
    5.0686  -11.3641    0.0000 C   0  0
    3.6721  -11.3607    0.0000 C   0  0
    4.3617  -10.9607    0.0000 C   0  0
    5.0617  -12.9710    0.0000 C   0  0  2  0  0  0
    3.6721  -12.9676    0.0000 C   0  0
    5.7652  -11.7710    0.0000 C   0  0  1  0  0  0
    2.9790  -11.7641    0.0000 O   0  0
    5.0602  -10.5139    0.0000 C   0  0
    5.7549  -12.5745    0.0000 C   0  0  1  0  0  0
    5.0583  -13.7779    0.0000 O   0  0
    2.9790  -12.5676    0.0000 C   0  0
    3.6755  -13.7745    0.0000 C   0  0
    6.4618  -11.3745    0.0000 O   0  0
    7.1445  -12.5848    0.0000 C   0  0
    2.2790  -12.9710    0.0000 O   0  0
    7.1514  -11.7848    0.0000 C   0  0
    7.7100  -13.1572    0.0000 C   0  0
    7.8514  -11.3848    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  8  3  1  6
  4  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  1
 13 17  2  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  1  0
  9 13  1  0
 16 18  1  0
M  END
> <Source_Id>
C09584

> <Synonyms>
Vernomenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernomenin

> <Canonical_Smiles>
O[C@H]1[C@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@H]13)C=C)OC(=O)C2=C

> <MMDid>
6585

> <Molecular_Formula>
C15H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.099775

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    4.4289   -9.5720    0.0000 C   0  0  2  0  0  0
    5.1057   -9.2077    0.0000 O   0  0
    4.4252  -10.4439    0.0000 C   0  0  1  0  0  0
    3.4250   -9.5698    0.0000 C   0  0
    4.8718  -10.9132    0.0000 O   0  0
    3.8685  -10.3118    0.0000 O   0  0
    2.9792  -10.2911    0.0000 C   0  0
    4.1480  -11.3281    0.0000 C   0  0
    3.3081  -11.0267    0.0000 C   0  0
    5.0321   -9.9698    0.0000 C   0  0  1  0  0  0
    5.4050  -10.8637    0.0000 C   0  0
    5.4069  -11.8759    0.0000 C   0  0  1  0  0  0
    4.6907  -12.4179    0.0000 C   0  0  2  0  0  0
    6.2177  -12.4380    0.0000 O   0  0
    3.8832  -12.4236    0.0000 C   0  0  1  0  0  0
    4.9545  -13.1810    0.0000 C   0  0
    3.3238  -11.8078    0.0000 C   0  0
    3.6406  -13.1922    0.0000 O   0  0
    4.2961  -13.6652    0.0000 C   0  0
    5.6499  -13.5792    0.0000 C   0  0
    4.3033  -14.4795    0.0000 O   0  0
    6.9103  -12.0417    0.0000 C   0  0
    7.6039  -12.4375    0.0000 C   0  0
    8.3017  -12.0417    0.0000 C   0  0
    7.6039  -13.2375    0.0000 C   0  0
    6.9103  -11.2375    0.0000 O   0  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  1  2  1  1
  8  9  1  0
 10  1  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 12 14  1  6
 13 15  1  0
 13 16  1  1
  9 17  2  0
 15 18  1  6
 16 19  1  0
 16 20  2  0
 19 21  2  0
 15 17  1  0
 18 19  1  0
 10  2  1  0
 14 22  1  0
 10  3  1  0
 22 23  1  0
  1  4  1  0
 23 24  1  0
  3  5  1  0
 23 25  1  0
  3  6  1  1
 22 26  2  0
M  END
> <Source_Id>
C09585

> <Synonyms>
Vernomygdin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vernomygdin

> <Canonical_Smiles>
CC(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(=C\[C@H]4OC(=O)C(=C)[C@H]14)\CO[C@H]3O

> <MMDid>
6586

> <Molecular_Formula>
C19H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.152205

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    6.6472  -13.0140    0.0000 O   0  0
    7.2950  -12.6140    0.0000 C   0  0
    8.0095  -13.0265    0.0000 C   0  0
    8.7240  -12.6140    0.0000 C   0  0
    8.0095  -13.8515    0.0000 C   0  0
    7.2950  -11.7890    0.0000 O   0  0
    5.8364  -11.0222    0.0000 C   0  0  2  0  0  0
    5.1104  -10.6230    0.0000 C   0  0  2  0  0  0
    5.8167  -10.1918    0.0000 O   0  0
    6.0578  -11.8211    0.0000 C   0  0
    6.5445  -10.5940    0.0000 C   0  0
    4.2794  -10.6349    0.0000 C   0  0
    5.8558  -12.6226    0.0000 C   0  0  2  0  0  0
    3.5629  -11.0560    0.0000 C   0  0  1  0  0  0
    5.1346  -13.0425    0.0000 C   0  0  2  0  0  0
    3.3686  -11.8369    0.0000 C   0  0
    2.9024  -10.5578    0.0000 O   0  0
    4.3125  -13.0491    0.0000 C   0  0  1  0  0  0
    5.3922  -13.8279    0.0000 C   0  0
    3.5889  -12.6405    0.0000 C   0  0
    2.5390  -11.8441    0.0000 C   0  0
    2.8905   -9.7269    0.0000 C   0  0
    4.0567  -13.8344    0.0000 O   0  0
    4.7268  -14.3149    0.0000 C   0  0
    6.1834  -14.0802    0.0000 C   0  0
    2.1716   -9.3195    0.0000 C   0  0
    3.6052   -9.3028    0.0000 O   0  0
    4.7310  -15.1464    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  1
  8 12  1  1
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13  1  1  1
 14 16  1  0
 14 17  1  1
 15 18  1  0
 15 19  1  1
 16 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  1  6
 19 24  1  0
 19 25  2  0
 22 26  1  0
 22 27  2  0
 24 28  2  0
  8  9  1  0
 18 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C09586

> <Synonyms>
Viguiestenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Viguiestenin

> <Canonical_Smiles>
CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6587

> <Molecular_Formula>
C21H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.183505

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   15.2696  -14.1149    0.0000 C   0  0  2  0  0  0
   14.4523  -14.1833    0.0000 C   0  0  3  0  0  0
   15.7851  -14.7703    0.0000 C   0  0  2  0  0  0
   15.4602  -13.3083    0.0000 C   0  0  1  0  0  0
   14.1302  -13.4268    0.0000 C   0  0
   13.6351  -14.0907    0.0000 O   0  0
   14.0222  -14.8863    0.0000 C   0  0
   16.6201  -14.7729    0.0000 C   0  0  1  0  0  0
   15.5241  -15.5668    0.0000 O   0  0
   14.7508  -12.8823    0.0000 C   0  0
   16.2150  -12.9489    0.0000 C   0  0
   17.1437  -14.1219    0.0000 C   0  0  2  0  0  0
   16.8789  -15.5678    0.0000 C   0  0  1  0  0  0
   16.2004  -16.0614    0.0000 C   0  0
   16.9635  -13.3100    0.0000 C   0  0
   16.2153  -12.1246    0.0000 C   0  0
   17.9007  -14.4723    0.0000 O   0  0
   16.2001  -16.8858    0.0000 O   0  0
   18.6015  -14.0492    0.0000 C   0  0
   18.5867  -13.2243    0.0000 O   0  0
   19.3217  -14.4497    0.0000 C   0  0
   17.6637  -15.8223    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  4
  8  3  1  1
  3  9  1  6
  4 10  1  1
  4 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  6
 14 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
  5  6  1  0
  5 10  1  0
 12 15  1  0
 13 14  1  0
 13 22  1  6
M  END
> <Source_Id>
C09587

> <Synonyms>
Viscidulin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Viscidulin B

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4OC4(C)[C@@H]3[C@H]2OC1=O)OC(=O)C

> <MMDid>
6588

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    7.8790   -8.8167    0.0000 C   0  0  2  0  0  0
    7.6169   -8.0305    0.0000 C   0  0
    8.7066   -8.8167    0.0000 C   0  0
    7.0480   -8.8133    0.0000 C   0  0
    8.2859   -9.5374    0.0000 C   0  0
    8.2893   -7.5408    0.0000 C   0  0
    6.8100   -7.6167    0.0000 C   0  0
    8.9652   -8.0305    0.0000 C   0  0  1  0  0  0
    6.6273   -9.5305    0.0000 C   0  0
    7.8721  -10.2546    0.0000 C   0  0
    8.2480   -6.7891    0.0000 C   0  0
    6.8135   -6.7891    0.0000 C   0  0
    6.0238   -7.8684    0.0000 O   0  0
    9.6824   -7.6236    0.0000 N   0  0
    7.0411  -10.2512    0.0000 C   0  0
    7.5307   -6.3719    0.0000 C   0  0
    8.9686   -6.3753    0.0000 C   0  0
    6.0307   -6.5270    0.0000 O   0  0
    5.5445   -7.1960    0.0000 C   0  0
    9.6859   -6.7926    0.0000 C   0  0
   10.3928   -8.0339    0.0000 C   0  0
    6.6204  -10.9615    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  8  3  1  1
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 14 21  1  0
 15 22  2  0
  6  8  1  0
 10 15  1  0
 12 16  2  0
 17 20  1  0
 18 19  1  0
M  END
> <Source_Id>
C09588

> <Synonyms>
Mecambrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mecambrine

> <Canonical_Smiles>
CN1CCc2cc3OCOc3c4c2[C@@H]1CC45C=CC(=O)C=C5

> <MMDid>
6589

> <Molecular_Formula>
C18H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.120844

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   -0.2310    0.1103    0.0000 C   0  0
    0.4862    0.5207    0.0000 C   0  0
   -0.2276   -0.7138    0.0000 C   0  0
   -0.9483    0.5207    0.0000 C   0  0
    1.2000    0.1103    0.0000 C   0  0  2  0  0  0
    0.4897    1.3483    0.0000 C   0  0
    0.4828   -1.1276    0.0000 C   0  0
   -0.9379   -1.1241    0.0000 C   0  0
   -0.9448    1.3483    0.0000 C   0  0
   -1.7345    0.2690    0.0000 O   0  0
    1.1966   -0.7138    0.0000 C   0  0
    1.9207    0.5138    0.0000 N   0  0
   -0.2276    1.7655    0.0000 C   0  0
    1.2103    1.7621    0.0000 C   0  0
    0.4828   -1.9483    0.0000 C   0  0
   -0.9414   -1.9448    0.0000 C   0  0
   -1.7276    1.6035    0.0000 O   0  0
   -2.2138    0.9414    0.0000 C   0  0
    1.9276    1.3448    0.0000 C   0  0
    2.6345    0.1034    0.0000 C   0  0
   -0.2310   -2.3517    0.0000 C   0  0
   -1.6655   -2.3448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 15 21  2  0
 16 22  1  0
  7 11  1  0
  9 13  1  0
 14 19  1  0
 16 21  1  0
 17 18  1  0
M  END
> <Source_Id>
C09589

> <Synonyms>
(+)-Mecambroline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Mecambroline

> <Canonical_Smiles>
CN1CCc2cc3OCOc3c4c5cc(O)ccc5C[C@H]1c24

> <MMDid>
6590

> <Molecular_Formula>
C18H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.120844

$$$$

  SciTegic01210910582D

 46 52  0  0  1  0            999 V2000
    9.2931   -7.3816    0.0000 C   0  0
   10.0069   -7.7954    0.0000 C   0  0
    8.5862   -7.7919    0.0000 C   0  0  2  0  0  0
    9.2966   -6.5609    0.0000 C   0  0
   10.7207   -7.3816    0.0000 C   0  0
    8.5828   -8.6092    0.0000 C   0  0
    7.8759   -7.3747    0.0000 N   0  0
   10.0069   -6.1471    0.0000 C   0  0
    8.5931   -6.1436    0.0000 C   0  0
   10.7207   -6.5609    0.0000 C   0  0
   11.4276   -7.7954    0.0000 O   0  0
   10.6000   -9.7092    0.0000 C   0  0
    7.8724   -9.0161    0.0000 C   0  0
    7.8931   -6.5609    0.0000 C   0  0
    7.1621   -7.7747    0.0000 C   0  0
   11.4276   -6.1471    0.0000 O   0  0
   12.1276   -7.3816    0.0000 C   0  0
    9.9103  -10.1540    0.0000 C   0  0
   11.3310  -10.0816    0.0000 C   0  0
    7.8724   -9.8367    0.0000 C   0  0
    7.1621   -8.5988    0.0000 C   0  0
   12.1345   -6.5540    0.0000 C   0  0
    9.9517  -10.9781    0.0000 C   0  0
    9.1828   -9.7816    0.0000 O   0  0
   11.3690  -10.9023    0.0000 C   0  0
    7.1552  -10.2436    0.0000 C   0  0
    6.4517   -9.0092    0.0000 C   0  0
   10.6862  -11.3471    0.0000 C   0  0
   12.1000  -11.2678    0.0000 C   0  0
    6.4483   -9.8333    0.0000 C   0  0
    7.1517  -11.0643    0.0000 O   0  0
   10.7276  -12.1643    0.0000 C   0  0  2  0  0  0
   12.1345  -12.0850    0.0000 C   0  0
    5.7414  -10.2333    0.0000 O   0  0
    7.8724  -11.4574    0.0000 C   0  0
   10.0345  -12.6161    0.0000 C   0  0
   11.4586  -12.5368    0.0000 N   0  0
    8.5759  -11.0299    0.0000 C   0  0
    7.8897  -12.2781    0.0000 C   0  0
    9.3069  -12.2436    0.0000 C   0  0
   11.5103  -13.3540    0.0000 C   0  0
    9.2931  -11.4230    0.0000 C   0  0
    8.6103  -12.6712    0.0000 C   0  0
   10.5998   -8.8853    0.0000 O   0  0
    9.1412   -8.9577    0.0000 C   0  0
    5.7342  -11.0583    0.0000 C   0  0
  1  4  2  0
  2  5  2  0
  3  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 16 22  1  0
 18 23  1  0
 18 24  1  0
 19 25  2  0
 20 26  2  0
 21 27  1  0
 23 28  2  0
 25 29  1  0
 26 30  1  0
 26 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  1
 32 37  1  0
 35 38  1  0
 35 39  2  0
 36 40  1  0
 37 41  1  0
 38 42  2  0
 39 43  1  0
  8 10  2  0
  9 14  1  0
 25 28  1  0
 27 30  2  0
 33 37  1  0
 40 42  1  0
 40 43  2  0
 12 44  1  0
 44  2  1  0
  1  2  1  0
 24 45  1  0
  1  3  1  0
 34 46  1  0
M  END
> <Source_Id>
C09590

> <Synonyms>
(+)-O-Methylthalicberine
 Thalmidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-O-Methylthalicberine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc5OC)c34

> <MMDid>
6591

> <Molecular_Formula>
C38H42N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.304288

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
   -1.0035    0.5414    0.0000 C   0  0
   -1.7172    0.1241    0.0000 C   0  0
   -1.0035    1.3690    0.0000 C   0  0
   -0.2897    0.1276    0.0000 C   0  0
   -2.4379    0.5414    0.0000 C   0  0
   -1.7207   -0.7034    0.0000 O   0  0
   -1.7172    1.7828    0.0000 C   0  0
   -0.2897    1.7828    0.0000 C   0  0
   -0.2897   -0.6966    0.0000 C   0  0
   -2.4379    1.3690    0.0000 C   0  0
   -3.2310    0.2828    0.0000 O   0  0
   -2.4448   -1.1103    0.0000 C   0  0
    0.4241    1.3724    0.0000 C   0  0
    0.4241   -1.1069    0.0000 C   0  0
   -1.0103   -1.1069    0.0000 O   0  0
   -3.2276    1.6276    0.0000 O   0  0
   -3.7172    0.9586    0.0000 C   0  0
    1.1414    1.7862    0.0000 N   0  0
    1.1448   -0.6966    0.0000 C   0  0
    0.4207   -1.9345    0.0000 C   0  0
    1.8552    1.3759    0.0000 C   0  0
    1.1345    2.6138    0.0000 C   0  0
    1.8621   -1.1138    0.0000 C   0  0
    1.1414    0.1310    0.0000 C   0  0
    1.1345   -2.3552    0.0000 C   0  0
    1.8552   -1.9414    0.0000 C   0  0
    2.5724   -0.7034    0.0000 O   0  0
    1.8552    0.5483    0.0000 O   0  0
    0.4207    0.5483    0.0000 O   0  0
    2.5690   -2.3552    0.0000 O   0  0
    3.2897   -1.1138    0.0000 C   0  0
    3.2862   -1.9448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 20 25  2  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 26 30  1  0
 27 31  1  0
 30 32  1  0
  7 10  1  0
 16 17  1  0
 25 26  1  0
M  END
> <Source_Id>
C09591

> <Synonyms>
Narceine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narceine

> <Canonical_Smiles>
COc1ccc(C(=O)Cc2c(CCN(C)C)cc3OCOc3c2OC)c(C(=O)O)c1OC

> <MMDid>
6592

> <Molecular_Formula>
C23H27NO8

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.173669

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   26.8283  -16.1596    0.0000 C   0  0  1  0  0  0
   25.8983  -17.2080    0.0000 C   0  0
   26.7758  -14.7697    0.0000 C   0  0  1  0  0  0
   28.1172  -16.7179    0.0000 O   0  0
   26.6059  -18.4199    0.0000 C   0  0
   24.5020  -17.2133    0.0000 C   0  0
   25.5646  -14.0593    0.0000 C   0  0
   27.9930  -14.0709    0.0000 N   0  0
   27.9765  -18.1191    0.0000 C   0  0
   25.9243  -19.6962    0.0000 C   0  0
   23.8113  -18.4381    0.0000 C   0  0
   25.5704  -12.6616    0.0000 C   0  0
   24.3649  -14.7638    0.0000 C   0  0
   27.9987  -12.6675    0.0000 C   0  0
   29.1984  -14.7697    0.0000 C   0  0
   24.5211  -19.6422    0.0000 C   0  0
   26.6282  -20.8202    0.0000 O   0  0
   24.3649  -11.9628    0.0000 C   0  0
   26.7875  -11.9687    0.0000 C   0  0
   23.1537  -14.0593    0.0000 C   0  0
   23.8293  -20.8541    0.0000 O   0  0
   25.9344  -22.0403    0.0000 C   0  0
   23.1537  -12.6559    0.0000 C   0  0
   21.8144  -14.4903    0.0000 O   0  0
   21.8201  -12.2190    0.0000 O   0  0
   20.9933  -13.3547    0.0000 C   0  0
   24.5322  -22.0572    0.0000 C   0  0
   29.0171  -19.0456    0.0000 O   0  0
   24.3678  -16.1571    0.0000 O   0  0
   23.1627  -16.8562    0.0000 C   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  2  0
 10 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
  5  9  1  0
 11 16  1  0
 14 19  1  0
 20 23  1  0
 25 26  1  0
 21 27  1  0
  1  2  1  0
  9 28  2  0
  1  3  1  0
 13 29  1  0
  1  4  1  1
 29 30  1  0
M  END
> <Source_Id>
C09592

> <Synonyms>
alpha-Narcotine
 Noscapine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Narcotine

> <Canonical_Smiles>
COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34

> <MMDid>
6593

> <Molecular_Formula>
C22H23NO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.147454

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   11.4354  -10.7451    0.0000 C   0  0  1  0  0  0
   10.8847  -11.3659    0.0000 C   0  0
   11.4458   -9.9221    0.0000 C   0  0  1  0  0  0
   12.1986  -11.0757    0.0000 O   0  0
   11.3037  -12.0835    0.0000 C   0  0
   10.0579  -11.3690    0.0000 C   0  0
   10.7286   -9.5014    0.0000 C   0  0
   12.1665   -9.5083    0.0000 N   0  0
   12.1153  -11.9054    0.0000 C   0  0
   10.9001  -12.7978    0.0000 C   0  0
    9.6489  -12.0943    0.0000 C   0  0
   10.7320   -8.6738    0.0000 C   0  0
   10.0182   -9.9186    0.0000 C   0  0
   12.1699   -8.6773    0.0000 C   0  0
   12.8803   -9.9221    0.0000 C   0  0
   10.0692  -12.8073    0.0000 C   0  0
   11.3169  -13.5048    0.0000 O   0  0
   10.0182   -8.2600    0.0000 C   0  0
   11.4527   -8.2635    0.0000 C   0  0
    9.3010   -9.5014    0.0000 C   0  0
    9.6596  -13.5249    0.0000 O   0  0
   10.9061  -14.2273    0.0000 C   0  0
    9.3010   -8.6704    0.0000 C   0  0
    8.5079   -9.7566    0.0000 O   0  0
    8.5113   -8.4117    0.0000 O   0  0
    8.0217   -9.0842    0.0000 C   0  0
   10.0758  -14.2373    0.0000 C   0  0
   12.7315  -12.4540    0.0000 O   0  0
   10.0199  -10.7436    0.0000 O   0  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  2  0
 10 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
  5  9  1  0
 11 16  1  0
 14 19  1  0
 20 23  1  0
 25 26  1  0
 21 27  1  0
  1  2  1  0
  9 28  2  0
  1  3  1  0
 13 29  1  0
M  END
> <Source_Id>
C09593

> <Synonyms>
Narcotoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narcotoline

> <Canonical_Smiles>
COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(O)c34

> <MMDid>
6594

> <Molecular_Formula>
C21H21NO7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.131804

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    6.7576  -11.1116    0.0000 C   0  0  2  0  0  0
    6.7576  -10.3199    0.0000 C   0  0
    7.4397  -11.5109    0.0000 C   0  0
    6.0728  -11.5005    0.0000 C   0  0  1  0  0  0
    7.4397  -10.7055    0.0000 C   0  0
    6.0728   -9.9276    0.0000 C   0  0
    7.4431   -9.9276    0.0000 C   0  0
    8.1210  -11.1151    0.0000 C   0  0  1  0  0  0
    7.4328  -12.2957    0.0000 C   0  0
    5.5042  -10.6922    0.0000 O   0  0
    6.0694  -12.2853    0.0000 C   0  0  2  0  0  0
    8.7996  -10.7193    0.0000 C   0  0
    6.0728   -9.1359    0.0000 C   0  0
    8.1245  -10.3234    0.0000 C   0  0
    7.4431   -9.1359    0.0000 C   0  0
    8.8099  -11.5178    0.0000 N   0  0
    6.7473  -12.6846    0.0000 C   0  0
    5.3811  -12.6777    0.0000 O   0  0
    6.7576   -8.7401    0.0000 C   0  0
    5.3880   -8.7401    0.0000 O   0  0
    9.4878  -11.1116    0.0000 C   0  0
    4.7026   -9.1324    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 13 19  1  0
 13 20  1  0
 16 21  1  0
 20 22  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  2  0
M  END
> <Source_Id>
C09594

> <Synonyms>
Neopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neopine

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC=C35

> <MMDid>
6595

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
   16.2427  -10.1617    0.0000 C   0  0
   16.9634  -10.5859    0.0000 C   0  0
   15.5220  -10.5686    0.0000 C   0  0
   16.2530   -9.3342    0.0000 C   0  0
   17.6875  -10.1790    0.0000 C   0  0
   16.9599  -11.4169    0.0000 N   0  3
   15.5082  -11.3997    0.0000 C   0  0
   14.8047  -10.1514    0.0000 C   0  0
   16.9806   -8.9307    0.0000 C   0  0
   17.6944   -9.3548    0.0000 C   0  0
   18.3910  -10.5997    0.0000 C   0  0
   16.2289  -11.8273    0.0000 C   0  0
   17.6737  -11.8342    0.0000 C   0  0
   14.7910  -11.8273    0.0000 C   0  0
   14.0806  -10.5652    0.0000 C   0  0
   18.4116   -8.9480    0.0000 C   0  0
   19.1082  -10.1928    0.0000 C   0  0
   14.0737  -11.3962    0.0000 C   0  0
   13.3668  -10.1480    0.0000 O   0  0
   19.1185   -9.3686    0.0000 C   0  0
   19.8875  -10.4652    0.0000 O   0  0
   13.3496  -11.7997    0.0000 O   0  0
   12.6496  -10.5514    0.0000 C   0  0
   19.9082   -9.1307    0.0000 O   0  0
   20.3841   -9.8031    0.0000 C   0  0
   12.6392  -11.3755    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
  7 12  1  0
  9 10  1  0
 15 18  1  0
 17 20  1  0
 24 25  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C09595

> <Synonyms>
Nitidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitidine

> <Canonical_Smiles>
COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC

> <MMDid>
6596

> <Molecular_Formula>
C21H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
348.124133

$$$$

  SciTegic01210910582D

 46 52  0  0  1  0            999 V2000
   -0.1414    2.1034    0.0000 C   0  0
    0.5379    1.7069    0.0000 C   0  0
   -0.1379    2.8897    0.0000 C   0  0
   -0.8310    1.7069    0.0000 C   0  0  2  0  0  0
    1.2207    2.1034    0.0000 C   0  0
   -0.2483   -0.1931    0.0000 O   0  0
    0.5379    3.2828    0.0000 C   0  0
   -0.8138    3.2862    0.0000 C   0  0
   -0.8345    0.9310    0.0000 C   0  0
   -1.5000    2.1103    0.0000 N   0  0
    1.2207    2.8897    0.0000 C   0  0
    1.9000    1.7069    0.0000 O   0  0
    0.4448   -0.5483    0.0000 C   0  0
   -1.4828    2.8897    0.0000 C   0  0
   -2.1793    0.9379    0.0000 C   0  0
   -2.1793    1.7276    0.0000 C   0  0
    1.9000    3.2828    0.0000 O   0  0
    2.5724    2.1034    0.0000 C   0  0
    0.4862   -1.3379    0.0000 C   0  0
    1.1069   -0.1241    0.0000 C   0  0
   -1.5035    0.5379    0.0000 C   0  0
   -2.8621    0.5448    0.0000 C   0  0
    2.5724    2.8966    0.0000 C   0  0
    1.1862   -1.6897    0.0000 C   0  0
    1.8103   -0.4828    0.0000 C   0  0
    1.0690    0.6621    0.0000 O   0  0
   -1.5035   -0.2414    0.0000 C   0  0
   -2.8655   -0.2414    0.0000 C   0  0
    1.8483   -1.2655    0.0000 C   0  0
    1.2276   -2.4759    0.0000 C   0  0  1  0  0  0
    1.7276    1.0862    0.0000 C   0  0
   -2.1862   -0.6345    0.0000 C   0  0
    2.5448   -1.6103    0.0000 C   0  0
    0.5690   -2.9069    0.0000 C   0  0
    1.9276   -2.8276    0.0000 N   0  0
   -2.1862   -1.4034    0.0000 O   0  0
    2.5793   -2.3931    0.0000 C   0  0
   -0.1276   -2.5517    0.0000 C   0  0
    1.9276   -3.6069    0.0000 C   0  0
   -0.8310   -1.3862    0.0000 C   0  0
   -0.1414   -1.7621    0.0000 C   0  0
   -0.7966   -2.9586    0.0000 C   0  0
   -1.5035   -1.7966    0.0000 C   0  0
   -1.4862   -2.5828    0.0000 C   0  0
   -2.2862   -1.7931    0.0000 O   0  0
   -2.2897   -2.5690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  2  0
 15 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 22 28  2  0
 24 29  2  0
 24 30  1  0
 26 31  1  0
 27 32  2  0
 29 33  1  0
 30 34  1  6
 30 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 38 41  2  0
 38 42  1  0
 40 43  2  0
 42 44  2  0
 43 45  1  0
 45 46  1  0
  7 11  2  0
 10 14  1  0
 25 29  1  0
 28 32  1  0
 35 37  1  0
 40 41  1  0
 43 44  1  0
M  END
> <Source_Id>
C09596

> <Synonyms>
Obaberine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Obaberine

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34

> <MMDid>
6597

> <Molecular_Formula>
C38H42N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.304288

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   18.1246  -10.5247    0.0000 C   0  0  2  0  0  0
   17.4108  -10.1040    0.0000 C   0  0
   18.7970  -11.0143    0.0000 C   0  0
   17.4522  -11.0143    0.0000 C   0  0
   18.8487  -10.1109    0.0000 N   0  0
   17.4142   -9.2764    0.0000 C   0  0
   16.7039  -10.5212    0.0000 C   0  0
   18.5418  -11.7971    0.0000 C   0  0
   17.7142  -11.7971    0.0000 C   0  0
   18.8522   -9.2833    0.0000 C   0  0
   19.5625  -10.5281    0.0000 C   0  0
   16.7039   -8.8626    0.0000 C   0  0
   18.1349   -8.8661    0.0000 C   0  0
   15.9832  -10.1040    0.0000 C   0  0
   18.9522  -12.5178    0.0000 C   0  0
   17.2970  -12.5143    0.0000 C   0  0
   15.9832   -9.2764    0.0000 C   0  0
   15.2659  -10.5212    0.0000 O   0  0
   18.5384  -13.2316    0.0000 C   0  0
   19.7625  -12.6971    0.0000 O   0  0
   17.7108  -13.2316    0.0000 C   0  0
   15.2625   -8.8626    0.0000 O   0  0
   14.5487  -10.1040    0.0000 C   0  0
   19.0832  -13.8523    0.0000 O   0  0
   19.8453  -13.5212    0.0000 C   0  0
   16.6250  -11.0083    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
  8  9  2  0
 10 13  1  0
 14 17  1  0
 19 21  1  0
 24 25  1  0
  4 26  2  0
M  END
> <Source_Id>
C09597

> <Synonyms>
Ochotensine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ochotensine

> <Canonical_Smiles>
COc1cc2c(CCN(C)[C@]23Cc4c5OCOc5ccc4C3=C)cc1O

> <MMDid>
6598

> <Molecular_Formula>
C21H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.147059

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   -0.1931    2.0345    0.0000 C   0  0
    0.4862    1.6448    0.0000 C   0  0
   -0.1897    2.8172    0.0000 C   0  0
   -0.8793    1.6448    0.0000 C   0  0  2  0  0  0
    1.1655    2.0345    0.0000 C   0  0
   -0.3000   -0.2483    0.0000 O   0  0
    0.4862    3.2103    0.0000 C   0  0
   -0.8621    3.2138    0.0000 C   0  0
   -0.8828    0.8690    0.0000 C   0  0
   -1.5448    2.0448    0.0000 N   0  0
    1.1655    2.8172    0.0000 C   0  0
    1.8414    1.6448    0.0000 O   0  0
    0.3966   -0.6034    0.0000 C   0  0
   -1.5276    2.8172    0.0000 C   0  0
   -2.2207    0.8759    0.0000 C   0  0
   -2.2207    1.6655    0.0000 C   0  0
    1.8414    3.2103    0.0000 O   0  0
    2.5103    2.0379    0.0000 C   0  0
    0.4310   -1.3897    0.0000 C   0  0
    1.0483   -0.1793    0.0000 C   0  0
   -1.5483    0.4793    0.0000 C   0  0
   -2.8966    0.4862    0.0000 C   0  0
    2.5103    2.8241    0.0000 C   0  0
    1.1310   -1.7414    0.0000 C   0  0
    1.7483   -0.5379    0.0000 C   0  0
    1.0138    0.6034    0.0000 O   0  0
   -1.5483   -0.3000    0.0000 C   0  0
   -2.9000   -0.2966    0.0000 C   0  0
    1.1724   -2.5207    0.0000 C   0  0  1  0  0  0
    1.7862   -1.3138    0.0000 C   0  0
    1.6690    1.0241    0.0000 C   0  0
   -2.2276   -0.6897    0.0000 C   0  0
    0.5138   -2.9483    0.0000 C   0  0
    1.8690   -2.8724    0.0000 N   0  0
    2.4828   -1.6621    0.0000 C   0  0
   -2.2241   -1.4552    0.0000 O   0  0
   -0.1793   -2.5931    0.0000 C   0  0
    2.5138   -2.4379    0.0000 C   0  0
    1.8621   -3.6483    0.0000 C   0  0
   -0.8793   -1.4379    0.0000 C   0  0
   -0.1931   -1.8138    0.0000 C   0  0
   -0.8448   -3.0000    0.0000 C   0  0
   -1.5483   -1.8448    0.0000 C   0  0
   -1.5310   -2.6276    0.0000 C   0  0
   -2.3276   -1.8379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  2  0
 15 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 22 28  2  0
 24 29  1  0
 24 30  2  0
 26 31  1  0
 27 32  2  0
 29 33  1  6
 29 34  1  0
 30 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 36 40  1  0
 37 41  2  0
 37 42  1  0
 40 43  2  0
 42 44  2  0
 43 45  1  0
  7 11  2  0
 10 14  1  0
 25 30  1  0
 28 32  1  0
 35 38  1  0
 40 41  1  0
 43 44  1  0
M  END
> <Source_Id>
C09598

> <Synonyms>
Oxyacanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxyacanthine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4

> <MMDid>
6599

> <Molecular_Formula>
C37H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.288638

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   18.5954  -13.2947    0.0000 C   0  0  2  0  0  0
   17.8816  -12.8775    0.0000 C   0  0
   19.2678  -13.7844    0.0000 C   0  0
   17.9195  -13.7844    0.0000 C   0  0
   19.3195  -12.8844    0.0000 N   0  0
   17.8850  -12.0464    0.0000 C   0  0
   17.1712  -13.2947    0.0000 C   0  0
   19.0126  -14.5706    0.0000 C   0  0
   18.1816  -14.5671    0.0000 C   0  0
   19.3230  -12.0533    0.0000 C   0  0
   20.0299  -13.2982    0.0000 C   0  0
   17.1712  -11.6361    0.0000 C   0  0
   18.6057  -11.6395    0.0000 C   0  0
   16.4505  -12.8775    0.0000 C   0  0
   19.4230  -15.2878    0.0000 C   0  0
   17.7678  -15.2844    0.0000 C   0  0
   16.4505  -12.0464    0.0000 C   0  0
   15.7367  -13.2947    0.0000 O   0  0
   19.0057  -16.0051    0.0000 C   0  0
   20.2333  -15.4671    0.0000 O   0  0
   18.1816  -16.0051    0.0000 C   0  0
   15.7298  -11.6361    0.0000 O   0  0
   19.5540  -16.6223    0.0000 O   0  0
   20.3126  -16.2913    0.0000 C   0  0
   15.0092  -12.0430    0.0000 C   0  0
   19.9792  -14.1958    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
  8  9  2  0
 10 13  1  0
 14 17  1  0
 19 21  1  0
 23 24  1  0
  3 26  2  0
M  END
> <Source_Id>
C09599

> <Synonyms>
Parfumine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Parfumine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O

> <MMDid>
6600

> <Molecular_Formula>
C20H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.126324

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    0.2586   -0.4483    0.0000 C   0  0  2  0  0  0
   -0.4310   -0.0448    0.0000 C   0  0  2  0  0  0
    0.9586   -0.0483    0.0000 C   0  0  1  0  0  0
    0.2586   -1.2517    0.0000 O   0  0
   -0.4276    0.7586    0.0000 C   0  0  1  0  0  0
   -1.1241   -0.4448    0.0000 C   0  0  2  0  0  0
    0.9621    0.7517    0.0000 C   0  0
    1.6552   -0.4483    0.0000 C   0  0  1  0  0  0
    1.6552   -1.2517    0.0000 C   0  0
    0.2655    1.1621    0.0000 C   0  0
   -1.1241    1.1621    0.0000 C   0  0
   -0.4379    1.5690    0.0000 C   0  0
   -1.8241   -0.0448    0.0000 C   0  0
   -0.7310   -1.1414    0.0000 C   0  0
   -1.5379   -1.1414    0.0000 O   0  0
    2.3517   -0.0483    0.0000 C   0  0
    2.2207   -1.8241    0.0000 O   0  0
   -1.8241    0.7586    0.0000 C   0  0
   -1.1241    1.9690    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  1
  6 15  1  6
  8 16  1  6
  9 17  2  0
 11 18  1  0
 11 19  2  0
  7 10  1  0
  8  9  1  0
 13 18  2  0
M  END
> <Source_Id>
C09600

> <Synonyms>
Vulgarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vulgarin

> <Canonical_Smiles>
C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O

> <MMDid>
6601

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    1.9240  -11.3816    0.0000 C   0  0
    2.6385  -10.9691    0.0000 C   0  0
    3.3530  -11.3816    0.0000 C   0  0
    4.0674  -10.9691    0.0000 C   0  0
    4.7819  -11.3816    0.0000 C   0  0
    2.6385  -10.1441    0.0000 O   0  0
    6.2227  -12.5495    0.0000 C   0  0  1  0  0  0
    6.5893  -11.8068    0.0000 C   0  0  2  0  0  0
    6.8162  -13.1275    0.0000 C   0  0
    5.4182  -12.7281    0.0000 C   0  0
    6.2347  -11.0676    0.0000 C   0  0
    7.4102  -11.9287    0.0000 O   0  0
    7.5484  -12.7427    0.0000 C   0  0
    6.6968  -13.9443    0.0000 C   0  0
    4.7752  -12.2113    0.0000 C   0  0
    5.4301  -10.8781    0.0000 C   0  0  2  0  0  0
    8.2871  -13.1065    0.0000 O   0  0
    5.2548  -10.0728    0.0000 C   0  0
  4  5  1  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  3  4  2  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  6
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 13 17  2  0
 15  5  2  0
 16 18  1  1
 12 13  1  0
 16  5  1  0
M  END
> <Source_Id>
C09601

> <Synonyms>
Xanthatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthatin

> <Canonical_Smiles>
C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1\C=C\C(=O)C

> <MMDid>
6602

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    6.4182  -12.4066    0.0000 C   0  0  2  0  0  0
    6.0699  -13.1583    0.0000 C   0  0  2  0  0  0
    6.0561  -11.6617    0.0000 C   0  0
    7.2424  -12.5066    0.0000 O   0  0
    5.2561  -13.3514    0.0000 C   0  0
    6.6768  -13.7238    0.0000 C   0  0
    5.2458  -11.4859    0.0000 C   0  0  1  0  0  0
    7.4010  -13.3204    0.0000 C   0  0
    4.6010  -12.8342    0.0000 C   0  0
    6.5768  -14.5445    0.0000 C   0  0
    4.5975  -12.0066    0.0000 C   0  0
    4.9341  -10.6792    0.0000 C   0  0
    8.1492  -13.6686    0.0000 O   0  0
    3.8872  -11.5962    0.0000 C   0  0  3  0  0  0
    3.1699  -12.0066    0.0000 C   0  0
    3.8872  -10.7686    0.0000 O   0  0
    3.1699  -12.8307    0.0000 C   0  0
    3.1768  -10.3583    0.0000 C   0  0
    2.4561  -13.2445    0.0000 C   0  0
    3.8872  -13.2445    0.0000 O   0  0
    2.4630  -10.7686    0.0000 C   0  0
    3.1768   -9.5307    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  1
  8 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  1  4
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  2  0
  6  8  1  0
  9 11  2  0
M  END
> <Source_Id>
C09602

> <Synonyms>
Xanthinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthinin

> <Canonical_Smiles>
C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C(CC(=O)C)OC(=O)C

> <MMDid>
6603

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    6.4148  -12.4031    0.0000 C   0  0  1  0  0  0
    6.0630  -13.1549    0.0000 C   0  0  2  0  0  0
    6.0527  -11.6617    0.0000 C   0  0
    7.2389  -12.5066    0.0000 O   0  0
    5.2561  -13.3445    0.0000 C   0  0
    6.6699  -13.7238    0.0000 C   0  0
    5.2458  -11.4859    0.0000 C   0  0  1  0  0  0
    7.3975  -13.3204    0.0000 C   0  0
    4.6079  -12.8307    0.0000 C   0  0
    6.5699  -14.5411    0.0000 C   0  0
    4.6010  -12.0100    0.0000 C   0  0
    4.9341  -10.7625    0.0000 C   0  0
    8.1458  -13.6721    0.0000 O   0  0
    3.8906  -11.5962    0.0000 C   0  0  1  0  0  0
    3.1734  -12.0100    0.0000 C   0  0
    3.8906  -10.7721    0.0000 O   0  0
    3.1734  -12.8342    0.0000 C   0  0
    3.1768  -10.3583    0.0000 C   0  0
    2.4596  -13.2480    0.0000 C   0  0
    3.8906  -13.2480    0.0000 O   0  0
    2.4665  -10.7721    0.0000 C   0  0
    3.1768   -9.5342    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  1
  8 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  2  0
  6  8  1  0
  9 11  2  0
M  END
> <Source_Id>
C09603

> <Synonyms>
Xanthumin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthumin

> <Canonical_Smiles>
C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(=O)C)OC(=O)C

> <MMDid>
6604

> <Molecular_Formula>
C17H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.146725

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
    0.4586   -0.1724    0.0000 C   0  0
    0.4655    0.6586    0.0000 C   0  0
   -0.2483   -0.5828    0.0000 C   0  0
    1.1759   -0.5862    0.0000 C   0  0  2  0  0  0
   -0.2483    1.0759    0.0000 C   0  0
    1.1828    1.0724    0.0000 C   0  0
   -0.9690   -0.1724    0.0000 C   0  0
   -0.2552   -1.4138    0.0000 O   0  0
    1.8966   -0.1759    0.0000 N   0  0
    1.1690   -1.4138    0.0000 C   0  0
   -0.9690    0.6586    0.0000 C   0  0
    1.9000    0.6517    0.0000 C   0  0
   -1.6862   -0.5828    0.0000 O   0  0
    2.6103   -0.5862    0.0000 C   0  0
   -1.6862    1.0759    0.0000 O   0  0
   -2.4035   -0.1724    0.0000 C   0  0
   -2.4035    0.6621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  1  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C09604

> <Synonyms>
(-)-Pellotine
 Pellotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Pellotine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H](C)c2c(O)c1OC

> <MMDid>
6605

> <Molecular_Formula>
C13H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.136494

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    4.1831  -12.0391    0.0000 C   0  0
    4.3636  -11.2336    0.0000 C   0  0  2  0  0  0
    4.7059  -12.6815    0.0000 C   0  0
    3.3653  -12.1113    0.0000 C   0  0
    5.1128  -10.8695    0.0000 C   0  0  2  0  0  0
    3.6545  -10.8138    0.0000 C   0  0
    5.5356  -12.6843    0.0000 C   0  0  1  0  0  0
    3.0384  -11.3599    0.0000 C   0  0
    2.9472  -12.8175    0.0000 C   0  0
    5.8574  -11.2221    0.0000 C   0  0
    5.1045  -10.0451    0.0000 C   0  0
    6.0464  -12.0245    0.0000 C   0  0  2  0  0  0
    6.0045  -13.3710    0.0000 C   0  0
    2.2363  -11.1735    0.0000 O   0  0
    6.8282  -12.3070    0.0000 O   0  0
    6.8052  -13.1370    0.0000 C   0  0
    5.7289  -14.1408    0.0000 C   0  0
    7.4532  -13.6408    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  0
  7 13  1  0
  8 14  2  0
 12 15  1  6
 13 16  1  0
 13 17  2  0
 16 18  2  0
  6  8  1  0
 10 12  1  0
 15 16  1  0
M  END
> <Source_Id>
C09605

> <Synonyms>
Xerantholide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xerantholide

> <Canonical_Smiles>
C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13

> <MMDid>
6606

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   15.5680  -14.8540    0.0000 C   0  0  2  0  0  0
   16.0848  -15.5007    0.0000 C   0  0  2  0  0  0
   15.7480  -14.0495    0.0000 C   0  0  1  0  0  0
   14.7468  -14.9310    0.0000 C   0  0
   16.9182  -15.4960    0.0000 C   0  0  2  0  0  0
   15.8316  -16.2925    0.0000 O   0  0
   15.0363  -13.6270    0.0000 C   0  0
   16.4959  -13.6841    0.0000 C   0  0
   14.4146  -14.1754    0.0000 C   0  0  2  0  0  0
   14.3289  -15.6417    0.0000 C   0  0
   17.1790  -16.2886    0.0000 C   0  0
   17.4299  -14.8433    0.0000 C   0  0
   16.5083  -16.7786    0.0000 C   0  0
   17.2462  -14.0373    0.0000 C   0  0
   16.4904  -12.8584    0.0000 C   0  0
   13.6101  -13.9954    0.0000 O   0  0
   16.5137  -17.6042    0.0000 O   0  0
   17.9644  -16.5410    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  1
 13 17  2  0
  7  9  1  0
 11 13  1  0
 12 14  1  0
 11 18  2  0
M  END
> <Source_Id>
C09606

> <Synonyms>
Zaluzanin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zaluzanin C

> <Canonical_Smiles>
O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C

> <MMDid>
6607

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    6.1335  -12.4605    0.0000 O   0  0
    6.8230  -11.9564    0.0000 C   0  0
    7.5291  -12.3605    0.0000 C   0  0
    8.2311  -11.9564    0.0000 C   0  0
    6.8230  -11.1439    0.0000 O   0  0
    7.5291  -13.1730    0.0000 C   0  0
    4.7933  -12.6184    0.0000 C   0  0  2  0  0  0
    5.3683  -12.0503    0.0000 C   0  0  1  0  0  0
    3.9841  -12.6102    0.0000 C   0  0  1  0  0  0
    5.0402  -13.3968    0.0000 C   0  0
    5.3680  -11.2322    0.0000 C   0  0
    3.2568  -11.9695    0.0000 C   0  0
    3.7255  -13.3833    0.0000 O   0  0
    4.3789  -13.8641    0.0000 C   0  0
    5.6817  -13.8147    0.0000 C   0  0
    4.9606  -10.5333    0.0000 C   0  0  1  0  0  0
    3.2139  -11.2277    0.0000 C   0  0
    4.3717  -14.6767    0.0000 O   0  0
    4.2726  -10.9687    0.0000 O   0  0
    4.7526   -9.7423    0.0000 C   0  0  2  0  0  0
    5.6007  -10.0404    0.0000 C   0  0
    3.6130  -10.5409    0.0000 C   0  0  2  0  0  0
    2.4754  -10.7764    0.0000 C   0  0
    3.9616   -9.7532    0.0000 C   0  0
    5.2650   -9.1123    0.0000 O   0  0
    2.9022  -10.1326    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  1  2  1  0
  3  4  1  0
  2  5  2  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8  1  1  1
  9 12  1  6
  9 13  1  0
 10 14  1  0
 10 15  2  0
 16 11  1  1
 12 17  2  0
 14 18  2  0
 16 19  1  0
 16 20  1  0
 16 21  1  6
 22 17  1  1
 17 23  1  0
 20 24  1  0
 20 25  1  6
 22 26  1  6
 13 14  1  0
 19 22  1  0
 22 24  1  0
M  END
> <Source_Id>
C09607

> <Synonyms>
Zexbrevin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zexbrevin B

> <Canonical_Smiles>
CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(=C/[C@H]3OC(=O)C(=C)[C@H]13)\C

> <MMDid>
6608

> <Molecular_Formula>
C19H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.152205

$$$$

  SciTegic01210910582D

 47 52  0  0  0  0            999 V2000
    1.2241   -1.7483    0.0000 C   0  0
    1.2655   -2.5517    0.0000 C   0  0
    1.8966   -1.3069    0.0000 C   0  0
    0.5034   -1.3828    0.0000 C   0  0
    0.5862   -2.9897    0.0000 C   0  0
    1.9828   -2.9103    0.0000 N   0  3
    1.8586   -0.5103    0.0000 C   0  0
    2.6138   -1.6655    0.0000 C   0  0
    0.4621   -0.5759    0.0000 C   0  0
   -0.1241   -2.6241    0.0000 C   0  0
    2.6448   -2.4655    0.0000 C   0  0
    1.9759   -3.7069    0.0000 C   0  0
    1.1379   -0.1379    0.0000 C   0  0
   -0.2517   -0.2138    0.0000 O   0  0
   -0.1379   -1.8207    0.0000 C   0  0
   -0.8103   -3.0448    0.0000 C   0  0
    1.1000    0.6690    0.0000 O   0  0
   -0.2586    0.5931    0.0000 C   0  0
   -0.8448   -1.4345    0.0000 C   0  0
   -1.5172   -2.6586    0.0000 C   0  0
    1.7759    1.1000    0.0000 C   0  0
   -1.5345   -1.8552    0.0000 C   0  0
   -2.2310   -1.4517    0.0000 O   0  0
   -2.3379   -1.8483    0.0000 O   0  0
   -2.2345   -0.6621    0.0000 C   0  0
   -2.3414   -2.6483    0.0000 C   0  0
   -1.5345   -0.2621    0.0000 C   0  0
   -2.9310   -0.2586    0.0000 C   0  0
   -1.5345    0.5414    0.0000 C   0  0
   -2.9276    0.5483    0.0000 C   0  0
   -2.2276    0.9483    0.0000 C   0  0
   -0.8483    0.9379    0.0000 C   0  0
   -0.8448    1.7379    0.0000 C   0  0
   -0.1379    2.1414    0.0000 C   0  0
   -1.5310    2.1483    0.0000 N   0  3
   -0.1345    2.9448    0.0000 C   0  0
    0.5586    1.7379    0.0000 C   0  0
   -1.5138    2.9448    0.0000 C   0  0
   -2.2276    1.7586    0.0000 C   0  0
    0.5586    3.3517    0.0000 C   0  0
   -0.8276    3.3517    0.0000 C   0  0
    1.2586    2.1414    0.0000 C   0  0
    1.2586    2.9448    0.0000 C   0  0
    1.9552    1.7379    0.0000 O   0  0
    1.9552    3.3517    0.0000 O   0  0
    2.6414    2.1448    0.0000 C   0  0
    2.6414    2.9517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 37 42  2  0
 40 43  2  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
  8 11  2  0
  9 13  1  0
 20 22  1  0
 30 31  1  0
 38 41  2  0
 42 43  1  0
M  CHG  2   6   1  35   1
M  END
> <Source_Id>
C09608

> <Synonyms>
Phaeantharine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaeantharine

> <Canonical_Smiles>
COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1Oc4ccc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)cc4

> <MMDid>
6609

> <Molecular_Formula>
C39H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
632.289736

$$$$

  SciTegic01210910582D

 54 59  0  0  0  0            999 V2000
    6.7105   -9.0280    0.0000 C   0  0
    7.3801   -8.6398    0.0000 C   0  0
    6.7105   -9.8038    0.0000 C   0  0
    8.0496   -9.0280    0.0000 C   0  0
    7.3801  -10.1885    0.0000 C   0  0
    6.0409  -10.1885    0.0000 O   0  0
    8.0461   -9.8038    0.0000 C   0  0
    8.7150   -8.6432    0.0000 C   0  0  3  0  0  0
    5.3714   -9.8038    0.0000 C   0  0
    8.7081  -10.1919    0.0000 C   0  0
    9.3845   -9.0349    0.0000 N   0  0
    8.7081   -7.8676    0.0000 C   0  0
    9.3810   -9.8072    0.0000 C   0  0
   10.0505   -8.6467    0.0000 C   0  0
    9.3776   -7.4828    0.0000 C   0  0
   10.0471   -7.8641    0.0000 C   0  0
    9.3707   -6.7105    0.0000 C   0  0
    5.3585   -6.8031    0.0000 O   0  0
    5.3625   -5.9964    0.0000 C   0  0
    6.0355   -5.6158    0.0000 C   0  0
    4.6964   -5.6158    0.0000 C   0  0
    6.0355   -4.8393    0.0000 C   0  0
    6.6982   -5.9964    0.0000 C   0  0  3  0  0  0
    4.6964   -4.8359    0.0000 C   0  0
    5.3659   -4.4553    0.0000 C   0  0
    6.7016   -4.4587    0.0000 C   0  0
    7.3642   -5.6193    0.0000 N   0  0
    6.6982   -6.7659    0.0000 C   0  0
    4.0303   -4.4518    0.0000 O   0  0
    7.3677   -4.8428    0.0000 C   0  0
    8.0337   -5.9964    0.0000 C   0  0
    7.3642   -7.1466    0.0000 C   0  0
    3.3608   -4.8359    0.0000 C   0  0
    7.3642   -7.9195    0.0000 C   0  0
    8.0337   -6.7556    0.0000 C   0  0
    2.9488   -6.6412    0.0000 O   0  0
    2.9504   -7.4145    0.0000 C   0  0
    2.2740   -7.7951    0.0000 C   0  0
    3.6165   -7.7986    0.0000 C   0  0
    2.2747   -8.5716    0.0000 C   0  0
    1.6121   -7.4111    0.0000 C   0  0  3  0  0  0
    3.6130   -8.5784    0.0000 C   0  0
    2.9435   -8.9591    0.0000 C   0  0
    1.6121   -8.9556    0.0000 C   0  0
    0.9426   -7.7951    0.0000 N   0  0
    1.6052   -6.6388    0.0000 C   0  0
    4.2758   -8.9591    0.0000 O   0  0
    0.9426   -8.5716    0.0000 C   0  0
    0.2661   -7.4111    0.0000 C   0  0
    0.9391   -6.2505    0.0000 C   0  0
    0.2661   -6.6388    0.0000 C   0  0
    0.9391   -5.4818    0.0000 C   0  0
    4.3158   -7.4011    0.0000 O   0  0
    4.9740   -8.5598    0.0000 C   0  0
  5  7  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  4
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 32 34  1  0
 32 35  1  0
 24 25  2  0
 27 30  1  0
 11 13  1  0
 21 36  1  0
 19 18  1  0
  1 18  1  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  4
 10 13  1  0
 11 14  1  0
 12 15  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 38 40  2  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  0
 41 46  1  4
 42 47  1  0
 44 48  1  0
 45 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 42 43  2  0
 45 48  1  0
 15 16  1  0
 39 53  1  0
 15 17  1  0
 47 54  1  0
M  END
> <Source_Id>
C09609

> <Synonyms>
Pilocereine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pilocereine

> <Canonical_Smiles>
COc1cc2CCN(C)C(CC(C)C)c2c(Oc3c(OC)cc4CCN(C)C(CC(C)C)c4c3Oc5cc6C(CC(C)C)N(C)CCc6cc5OC)c1O

> <MMDid>
6610

> <Molecular_Formula>
C45H65N3O6

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.487337

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    8.0671  -12.0828    0.0000 C   0  0
    8.7775  -12.5034    0.0000 C   0  0
    8.0706  -11.2552    0.0000 C   0  0
    7.3533  -12.5000    0.0000 C   0  0
    9.4982  -12.0897    0.0000 N   0  0
    8.7740  -13.3241    0.0000 C   0  0
    7.3533  -10.8414    0.0000 C   0  0
    8.7844  -10.8448    0.0000 C   0  0
    6.6326  -12.0828    0.0000 C   0  0
    9.5016  -11.2586    0.0000 C   0  0
   10.2120  -12.5034    0.0000 C   0  0
    9.4913  -13.7345    0.0000 C   0  0
    6.6326  -11.2552    0.0000 C   0  0
    5.9154  -12.5000    0.0000 O   0  0
   10.9292  -12.0828    0.0000 O   0  0
    9.4878  -14.5621    0.0000 C   0  0
   10.2120  -13.3241    0.0000 C   0  0
    5.9154  -10.8414    0.0000 O   0  0
    5.1982  -12.0828    0.0000 C   0  0
   10.2051  -14.9793    0.0000 C   0  0
    8.7671  -14.9759    0.0000 O   0  0
   10.9292  -13.7414    0.0000 C   0  0
    5.1982  -11.2552    0.0000 C   0  0
   10.9258  -14.5690    0.0000 C   0  0
   10.1982  -15.8069    0.0000 O   0  0
   11.6361  -14.9828    0.0000 O   0  0
   10.9154  -16.2207    0.0000 C   0  0
   12.3521  -14.5731    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 11 15  2  0
 12 16  2  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 20 24  2  0
 20 25  1  0
 24 26  1  0
 25 27  1  0
  8 10  1  0
  9 13  1  0
 22 24  1  0
 26 28  1  0
M  END
> <Source_Id>
C09610

> <Synonyms>
Polycarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polycarpine

> <Canonical_Smiles>
COc1cc2CCN(C=O)\C(=C/c3ccc(OC)c(OC)c3O)\c2cc1OC

> <MMDid>
6611

> <Molecular_Formula>
C21H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.152539

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   15.5908  -21.6581    0.0000 C   0  0  2  0  0  0
   15.3322  -20.8684    0.0000 C   0  0
   16.4184  -21.6581    0.0000 C   0  0
   14.7598  -21.6546    0.0000 C   0  0
   16.0012  -22.3788    0.0000 C   0  0
   16.0046  -20.3822    0.0000 C   0  0
   14.5288  -20.4581    0.0000 C   0  0
   16.6770  -20.8684    0.0000 C   0  0  2  0  0  0
   14.3426  -22.3684    0.0000 C   0  0
   15.5839  -23.0960    0.0000 C   0  0
   16.0014  -19.6270    0.0000 C   0  0
   14.5288  -19.6270    0.0000 C   0  0
   13.8081  -20.8650    0.0000 O   0  0
   17.3943  -20.4615    0.0000 N   0  0
   14.7529  -23.0891    0.0000 C   0  0
   15.2495  -19.2098    0.0000 C   0  0
   16.6805  -19.2132    0.0000 C   0  0
   13.8115  -19.2098    0.0000 O   0  0
   13.0874  -20.4512    0.0000 C   0  0
   17.3977  -19.6339    0.0000 C   0  0
   18.1081  -20.8719    0.0000 C   0  0
   14.3322  -23.8029    0.0000 O   0  0
   13.0943  -19.6236    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  8  3  1  6
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 14 21  1  0
 15 22  2  0
 18 23  1  0
  6  8  1  0
 10 15  1  0
 12 16  2  0
 17 20  1  0
M  END
> <Source_Id>
C09611

> <Synonyms>
(+)-Pronuciferine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Pronuciferine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3CC4(C=CC(=O)C=C4)c(c1OC)c23

> <MMDid>
6612

> <Molecular_Formula>
C19H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.152144

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    8.4026   -4.8932    0.0000 C   0  0  1  0  0  0
    7.6888   -4.4829    0.0000 C   0  0
    9.1233   -4.4898    0.0000 N   0  0
    8.3957   -5.7208    0.0000 C   0  0
    7.6922   -3.6553    0.0000 C   0  0
    6.9784   -4.8967    0.0000 C   0  0
    9.8336   -4.9070    0.0000 C   0  0
    9.1267   -3.6622    0.0000 C   0  0
    9.1095   -6.1380    0.0000 C   0  0  1  0  0  0
    6.9784   -3.2380    0.0000 C   0  0
    8.4095   -3.2415    0.0000 C   0  0
    6.2578   -4.4829    0.0000 C   0  0
    9.8267   -5.7346    0.0000 C   0  0  1  0  0  0
    9.1026   -6.9691    0.0000 C   0  0
    6.2578   -3.6553    0.0000 C   0  0
    5.5405   -4.8967    0.0000 O   0  0
   10.5405   -6.1449    0.0000 C   0  0
    8.3819   -7.3760    0.0000 C   0  0
    5.5405   -3.2380    0.0000 O   0  0
    4.8198   -4.4829    0.0000 C   0  0
   11.2578   -5.7242    0.0000 C   0  0
    8.3681   -8.2036    0.0000 C   0  0
    7.6750   -6.9518    0.0000 N   0  0
    4.8233   -3.6518    0.0000 C   0  0
    7.6474   -8.6036    0.0000 C   0  0
    9.0750   -8.6346    0.0000 C   0  0
    6.9474   -7.3518    0.0000 C   0  0
    7.6233   -9.4277    0.0000 C   0  0
    6.9405   -8.1794    0.0000 C   0  0
    9.0543   -9.4622    0.0000 C   0  0
    8.3302   -9.8553    0.0000 C   0  0
    9.7681   -9.8829    0.0000 O   0  0
    8.3267  -10.6829    0.0000 O   0  0
    9.7509  -10.7105    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 10 15  2  0
 12 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  8 11  1  0
  9 13  1  0
 12 15  1  0
 27 29  1  0
 30 31  1  0
M  END
> <Source_Id>
C09612

> <Synonyms>
Psychotrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psychotrine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC4=NCCc5cc(O)c(OC)cc45

> <MMDid>
6613

> <Molecular_Formula>
C28H36N2O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.267508

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
    0.4862    0.4483    0.0000 C   0  0
   -0.2310    0.0345    0.0000 C   0  0
    1.2000    0.0345    0.0000 C   0  0  1  0  0  0
    0.4897    1.2759    0.0000 C   0  0
   -0.2276   -0.7897    0.0000 C   0  0
   -0.9483    0.4483    0.0000 C   0  0
    1.1966   -0.7897    0.0000 C   0  0
    1.9241    0.4414    0.0000 N   0  0
   -0.2276    1.6897    0.0000 C   0  0
    1.2103    1.6862    0.0000 C   0  0
    0.4828   -1.2000    0.0000 C   0  0
   -0.9379   -1.1966    0.0000 C   0  0
   -0.9483    1.2724    0.0000 C   0  0
   -1.7310    0.1931    0.0000 O   0  0
    1.9276    1.2724    0.0000 C   0  0
    2.6345    0.0276    0.0000 C   0  0
    0.4828   -2.0207    0.0000 C   0  0
   -0.9379   -2.0172    0.0000 C   0  0
   -1.6586   -0.7759    0.0000 O   0  0
   -1.7345    1.5276    0.0000 O   0  0
   -2.2138    0.8586    0.0000 C   0  0
   -0.2310   -2.4241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 17 22  2  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 18 22  1  0
 20 21  1  0
M  END
> <Source_Id>
C09613

> <Synonyms>
Pukateine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pukateine

> <Canonical_Smiles>
CN1CCc2cc3OCOc3c4c2[C@H]1Cc5cccc(O)c45

> <MMDid>
6614

> <Molecular_Formula>
C18H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.120844

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    3.9850  -12.3003    0.0000 C   0  0
    3.9816  -13.1314    0.0000 C   0  0
    4.7057  -11.8900    0.0000 O   0  0
    3.2712  -11.8865    0.0000 C   0  0
    4.6988  -13.5486    0.0000 C   0  0
    3.2712  -13.5451    0.0000 C   0  0
    5.4195  -12.3072    0.0000 C   0  0  1  0  0  0
    2.5505  -12.3003    0.0000 C   0  0
    5.4161  -13.1348    0.0000 C   0  0
    4.6954  -14.3796    0.0000 O   0  0
    2.5505  -13.1314    0.0000 C   0  0
    1.8299  -11.8865    0.0000 O   0  0
    6.1402  -11.8969    0.0000 C   0  0
    6.1402  -11.0693    0.0000 C   0  0
    6.8540  -12.3141    0.0000 C   0  0
    6.8609  -10.6555    0.0000 C   0  0
    7.5747  -11.9038    0.0000 C   0  0
    7.5781  -11.0762    0.0000 C   0  0
    6.8643   -9.8245    0.0000 O   0  0
    8.2988  -10.6624    0.0000 O   0  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  7  9  1  0
  8 11  1  0
  7 13  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 17 18  2  0
M  END
> <Source_Id>
C09614

> <Synonyms>
Butin
 7,3',4'-Trihydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butin

> <Canonical_Smiles>
Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3

> <MMDid>
6615

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
    8.3268   -7.3984    0.0000 C   0  0
    9.0234   -7.8012    0.0000 C   0  0
    8.3303   -6.6026    0.0000 C   0  0
    7.6345   -7.7977    0.0000 C   0  0  1  0  0  0
    9.7193   -7.3984    0.0000 C   0  0
    8.2172   -9.7445    0.0000 O   0  0
    9.0234   -6.1957    0.0000 C   0  0
    7.6414   -6.1922    0.0000 C   0  0
    7.6310   -8.5970    0.0000 C   0  0
    6.9421   -7.3915    0.0000 N   0  0
    9.7193   -6.6026    0.0000 C   0  0
   10.4116   -7.8012    0.0000 O   0  0
    8.9303  -10.1025    0.0000 C   0  0
    6.9594   -6.6026    0.0000 C   0  0
    6.9387   -8.9935    0.0000 C   0  0
    6.2497   -7.7805    0.0000 C   0  0
   10.4116   -6.1957    0.0000 O   0  0
   11.0936   -7.3984    0.0000 C   0  0
    8.9682  -10.9052    0.0000 C   0  0
    9.6020   -9.6686    0.0000 C   0  0
    6.9387   -9.7928    0.0000 C   0  0
    6.2497   -8.5866    0.0000 C   0  0
   11.1005   -6.5957    0.0000 C   0  0
    9.6848  -11.2707    0.0000 C   0  0
   10.3151  -10.0376    0.0000 C   0  0
    9.5607   -8.8659    0.0000 O   0  0
    6.2428  -10.1887    0.0000 C   0  0
    5.5539   -8.9866    0.0000 C   0  0
   10.3530  -10.8335    0.0000 C   0  0
    9.7262  -12.0665    0.0000 C   0  0  1  0  0  0
   10.2323   -8.4349    0.0000 C   0  0
    6.2393  -10.9914    0.0000 O   0  0
    5.5504   -9.7893    0.0000 C   0  0
   11.0661  -11.1879    0.0000 C   0  0
    9.0544  -12.5079    0.0000 C   0  0
   10.4427  -12.4286    0.0000 N   0  0
    6.9387  -11.3741    0.0000 C   0  0
    4.8615  -10.1783    0.0000 O   0  0
   11.1005  -11.9803    0.0000 C   0  0
    8.3406  -12.1424    0.0000 C   0  0
   10.4458  -13.2210    0.0000 C   0  0
    7.6241  -10.9569    0.0000 C   0  0
    6.9559  -12.1768    0.0000 C   0  0
    8.3268  -11.3397    0.0000 C   0  0
    7.6586  -12.5589    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 15 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 24 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  1  0
 29 34  1  0
 30 35  1  6
 30 36  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
 40 44  2  0
 40 45  1  0
  7 11  2  0
 10 14  1  0
 25 29  1  0
 28 33  2  0
 36 39  1  0
 42 44  1  0
 43 45  2  0
M  END
> <Source_Id>
C09615

> <Synonyms>
Pycnamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pycnamine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4

> <MMDid>
6616

> <Molecular_Formula>
C37H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.288638

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    5.8326  -13.8079    0.0000 C   0  0
    5.8292  -14.6320    0.0000 C   0  0
    6.5499  -13.3975    0.0000 O   0  0
    5.1189  -13.3941    0.0000 C   0  0
    6.5430  -15.0492    0.0000 C   0  0
    5.1189  -15.0458    0.0000 C   0  0
    7.2602  -13.8148    0.0000 C   0  0  1  0  0  0
    4.4085  -13.8079    0.0000 C   0  0
    7.2568  -14.6389    0.0000 C   0  0
    6.5395  -15.8699    0.0000 O   0  0
    4.4085  -14.6320    0.0000 C   0  0
    3.6982  -13.3975    0.0000 O   0  0
    2.8499  -13.8079    0.0000 C   0  0  2  0  0  0
    2.1430  -13.3941    0.0000 O   0  0
    2.8499  -14.6286    0.0000 C   0  0  1  0  0  0
    1.4258  -13.8079    0.0000 C   0  0  1  0  0  0
    2.1430  -15.0424    0.0000 C   0  0  2  0  0  0
    3.5602  -15.0424    0.0000 O   0  0
    1.4258  -14.6286    0.0000 C   0  0  2  0  0  0
    0.7154  -13.4010    0.0000 C   0  0
    2.1430  -15.8630    0.0000 O   0  0
    0.7154  -15.0424    0.0000 O   0  0
    0.0051  -13.8079    0.0000 O   0  0
    7.9775  -13.4010    0.0000 C   0  0
    7.9775  -12.5768    0.0000 C   0  0
    8.6947  -13.8182    0.0000 C   0  0
    8.6982  -12.1665    0.0000 C   0  0
    9.4085  -13.4044    0.0000 C   0  0
    8.6982  -11.3458    0.0000 O   0  0
    9.4120  -12.5803    0.0000 C   0  0
    7.9051  -10.7941    0.0000 C   0  0  2  0  0  0
   10.1223  -12.1734    0.0000 O   0  0
    7.8947   -9.9734    0.0000 O   0  0
    7.1982  -11.2113    0.0000 C   0  0  1  0  0  0
    7.1740   -9.5699    0.0000 C   0  0  1  0  0  0
    6.4844  -10.8148    0.0000 C   0  0  2  0  0  0
    7.2085  -12.0320    0.0000 O   0  0
    6.4706   -9.9941    0.0000 C   0  0  2  0  0  0
    7.1637   -8.7508    0.0000 C   0  0
    5.7775  -11.2355    0.0000 O   0  0
    5.7533   -9.5906    0.0000 O   0  0
    7.8740   -8.3346    0.0000 O   0  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
  7  9  1  0
  8 11  1  0
 17 19  1  0
  7 24  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 31 29  1  1
 30 32  1  0
 31 33  1  0
 31 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  6
 35 38  1  0
 35 39  1  1
 36 40  1  1
 38 41  1  6
 39 42  1  0
 28 30  2  0
 36 38  1  0
M  END
> <Source_Id>
C09616

> <Synonyms>
Butrin
 Butin 7,3'-di-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c4ccc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6617

> <Molecular_Formula>
C27H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.174125

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    6.9094  -12.3087    0.0000 C   0  0  1  0  0  0
    7.6238  -11.8962    0.0000 C   0  0
    5.4749  -12.3053    0.0000 C   0  0
    5.4749  -13.1294    0.0000 C   0  0
    6.1956  -11.8949    0.0000 O   0  0
    4.7645  -11.8915    0.0000 C   0  0
    6.1887  -13.5432    0.0000 C   0  0
    4.7645  -13.5432    0.0000 C   0  0
    4.0507  -12.3053    0.0000 C   0  0
    6.9059  -13.1363    0.0000 C   0  0  2  0  0  0
    4.0507  -13.1294    0.0000 C   0  0
    4.7645  -14.3639    0.0000 O   0  0
    3.3404  -11.8949    0.0000 O   0  0
    7.6128  -13.5501    0.0000 O   0  0
    2.4887  -12.2984    0.0000 C   0  0  1  0  0  0
    2.4887  -13.1191    0.0000 C   0  0  1  0  0  0
    1.7818  -11.8915    0.0000 O   0  0
    1.7818  -13.5329    0.0000 C   0  0  2  0  0  0
    3.1990  -13.5329    0.0000 O   0  0
    1.0680  -12.2984    0.0000 C   0  0
    1.0680  -13.1191    0.0000 C   0  0  1  0  0  0
    1.7818  -14.3536    0.0000 O   0  0
    0.3576  -13.5329    0.0000 O   0  0
    7.6232  -11.0777    0.0000 C   0  0
    8.3370  -12.3156    0.0000 C   0  0
    8.3404  -10.6639    0.0000 C   0  0
    9.0542  -11.9053    0.0000 C   0  0
    9.0542  -11.0811    0.0000 C   0  0
    8.3404   -9.8398    0.0000 O   0  0
    9.7680  -10.6673    0.0000 O   0  0
  5  1  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  1
 15 13  1  1
 15 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 18 21  1  0
 18 22  1  1
 21 23  1  6
  1 10  1  0
  9 11  1  0
 20 21  1  0
  1  2  1  6
  3  4  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  2 24  1  0
  2 25  2  0
 24 26  2  0
 25 27  1  0
 26 28  1  0
 26 29  1  0
 28 30  1  0
 27 28  2  0
M  END
> <Source_Id>
C09617

> <Synonyms>
Catechin 7-O-beta-D-xyloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Catechin 7-O-beta-D-xyloside

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O

> <MMDid>
6618

> <Molecular_Formula>
C20H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.1213

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -1.0552   -0.8655    0.0000 C   0  0
   -0.3345   -1.2828    0.0000 C   0  0
   -1.0552   -0.0379    0.0000 C   0  0
   -1.7690   -1.2828    0.0000 C   0  0
    0.3793   -0.8690    0.0000 C   0  0
   -0.3379   -2.1069    0.0000 O   0  0
   -1.7690    0.3759    0.0000 C   0  0
   -0.3414    0.3759    0.0000 O   0  0
   -2.4897   -0.8655    0.0000 C   0  0
    0.3793   -0.0448    0.0000 C   0  0
   -2.4897   -0.0379    0.0000 C   0  0
    1.0966    0.3655    0.0000 C   0  0
   -3.2034    0.3759    0.0000 O   0  0
    1.8069   -0.0483    0.0000 C   0  0
    1.0931    1.1897    0.0000 C   0  0
    2.5207    0.3621    0.0000 C   0  0
    1.8103    1.6000    0.0000 C   0  0
    2.5241    1.1897    0.0000 C   0  0
    3.2379    1.6000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  9 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C09618

> <Synonyms>
Davidigenin
 4,2',4'-Trihydroxydihydrochalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Davidigenin

> <Canonical_Smiles>
Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1

> <MMDid>
6619

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
   -0.1931    0.2483    0.0000 C   0  0  1  0  0  0
    0.6138    0.4345    0.0000 C   0  0  1  0  0  0
   -0.8483    0.7621    0.0000 C   0  0
   -0.4345   -0.5414    0.0000 O   0  0
    1.1793   -0.1724    0.0000 C   0  0
    0.9724    1.1862    0.0000 N   0  0
   -0.8483    1.5862    0.0000 C   0  0
   -1.5586    0.3448    0.0000 C   0  0
    0.1310   -1.1517    0.0000 C   0  0  1  0  0  0
    0.9379   -0.9621    0.0000 C   0  0
    1.9862    0.0103    0.0000 C   0  0
    0.6103    1.9310    0.0000 C   0  0
    1.8000    1.1862    0.0000 C   0  0
   -1.5586    2.0035    0.0000 C   0  0
   -0.2000    2.1103    0.0000 C   0  0
   -2.2793    0.7586    0.0000 C   0  0
   -0.0931   -1.9448    0.0000 O   0  0
    1.4931   -1.5690    0.0000 C   0  0
    2.5483   -0.5931    0.0000 C   0  0
   -2.2793    1.5897    0.0000 C   0  0
   -3.0724    0.5034    0.0000 O   0  0
   -0.8966   -2.1586    0.0000 C   0  0
    2.3000   -1.3828    0.0000 C   0  0
    1.4172   -2.3966    0.0000 O   0  0
   -3.0690    1.8517    0.0000 O   0  0
   -3.5586    1.1793    0.0000 C   0  0
    2.7276   -2.0966    0.0000 O   0  0
    2.1793   -2.7207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  1
 10 18  1  0
 11 19  2  0
 14 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
  9 10  1  0
 12 15  1  0
 16 20  1  0
 19 23  1  0
 25 26  1  0
 27 28  1  0
M  END
> <Source_Id>
C09619

> <Synonyms>
Rhoeadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhoeadine

> <Canonical_Smiles>
CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15

> <MMDid>
6620

> <Molecular_Formula>
C21H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.136889

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
    0.8483   -0.0690    0.0000 C   0  0  1  0  0  0
    0.1310    0.3483    0.0000 C   0  0  1  0  0  0
    1.5690    0.3483    0.0000 C   0  0
    0.8483   -0.8966    0.0000 C   0  0
   -0.5793   -0.0655    0.0000 C   0  0
    0.5448    1.0690    0.0000 C   0  0
   -0.2862    1.0690    0.0000 O   0  0
    2.2862   -0.0690    0.0000 C   0  0
    1.5690   -1.3103    0.0000 C   0  0
   -1.2966    0.3517    0.0000 C   0  0
    2.2862   -0.8966    0.0000 C   0  0
   -2.0138   -0.0586    0.0000 C   0  0
    3.0035   -1.3103    0.0000 C   0  0
   -2.7310    0.3552    0.0000 C   0  0
   -3.4483   -0.0552    0.0000 C   0  0
   -2.7276    1.1862    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
  9 11  2  0
M  END
> <Source_Id>
C09621
LMPR0103060001

> <Synonyms>
(-)-alpha-Bisabolol
 Levomenol
LMPR0103060001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-alpha-Bisabolol

> <Canonical_Smiles>
CC(=CCC[C@](C)(O)[C@H]1CCC(=CC1)C)C

> <MMDid>
6621

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    2.8750  -13.8292    0.0000 C   0  0
    3.7186  -13.3250    0.0000 O   0  0
    2.1689  -13.4208    0.0000 C   0  0
    2.8750  -14.6417    0.0000 O   0  0
    3.6842  -12.4252    0.0000 C   0  0  1  0  0  0
    3.6842  -10.8017    0.0000 C   0  0  2  0  0  0
    4.3746  -10.3900    0.0000 O   0  0
    2.9793  -12.0135    0.0000 C   0  0
    2.9793  -11.2017    0.0000 C   0  0  1  0  0  0
    3.6842   -9.9864    0.0000 C   0  0
    2.2744  -10.8017    0.0000 C   0  0
    2.9793   -9.5781    0.0000 O   0  0
    4.3815  -11.2017    0.0000 C   0  0  1  0  0  0
    4.3790  -12.0152    0.0000 C   0  0  2  0  0  0
    5.1524  -12.2748    0.0000 C   0  0
    5.6359  -11.6164    0.0000 C   0  0
    5.1564  -10.9553    0.0000 C   0  0  2  0  0  0
    5.8513  -10.5089    0.0000 C   0  0
    5.1407  -10.1724    0.0000 C   0  0
    6.5740  -10.9721    0.0000 O   0  0
    5.8508  -12.6977    0.0000 C   0  0
    5.1415  -13.1185    0.0000 C   0  0
  1  4  2  0
  1  3  1  0
  1  2  1  0
 14  5  1  0
 13  6  1  0
 13  7  1  1
  5  8  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 13  1  0
  5  2  1  1
 17 18  1  1
  6  9  1  0
 17 19  1  6
  6 10  1  6
 18 20  2  0
  9 11  1  1
 10 12  2  0
 15 21  1  0
  8  9  1  0
 15 22  1  0
M  END
> <Source_Id>
C09622

> <Synonyms>
Botrydial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Botrydial

> <Canonical_Smiles>
C[C@@H]1C[C@H](OC(=O)C)[C@H]2C(C)(C)C[C@](C)(C=O)[C@@]2(O)[C@H]1C=O

> <MMDid>
6622

> <Molecular_Formula>
C17H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.178025

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   -0.4310   -0.1172    0.0000 C   0  0  1  0  0  0
   -0.4310   -0.9517    0.0000 C   0  0  2  0  0  0
    0.1552    0.4655    0.0000 C   0  0  2  0  0  0
   -1.2690   -0.1207    0.0000 C   0  0
   -1.2690   -0.9552    0.0000 C   0  0
    0.1552   -1.5448    0.0000 C   0  0
    0.9897    0.4655    0.0000 C   0  0
    0.1517    1.3000    0.0000 O   0  0
   -1.8690    0.4724    0.0000 C   0  0
   -2.0828   -0.3345    0.0000 C   0  0
    0.9897   -1.5448    0.0000 C   0  0
   -0.1621   -2.3138    0.0000 C   0  0
    1.5759   -0.1172    0.0000 C   0  0
    0.9862    1.3000    0.0000 O   0  0
   -0.5690    1.7172    0.0000 C   0  0
    1.5759   -0.9517    0.0000 C   0  0
    0.9828   -0.7103    0.0000 C   0  0
    2.3759    0.1000    0.0000 C   0  0
   -1.2862    1.3000    0.0000 C   0  0
   -0.5690    2.5483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  1  0
 15 20  2  0
  4  5  1  0
 16 17  1  0
M  END
> <Source_Id>
C09623

> <Synonyms>
Buddledin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Buddledin A

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@@H]2[C@H](CC2(C)C)C(=C)CC\C=C(/C)\C1=O

> <MMDid>
6623

> <Molecular_Formula>
C17H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.172545

$$$$

  SciTegic01210910582D

 46 52  0  0  1  0            999 V2000
   17.3727  -11.5235    0.0000 C   0  0
   18.0526  -11.9220    0.0000 C   0  0
   17.3762  -10.7360    0.0000 C   0  0
   16.6887  -11.9185    0.0000 C   0  0  2  0  0  0
   18.7401  -11.5235    0.0000 C   0  0
   17.2589  -13.8321    0.0000 O   0  0
   18.0526  -10.3374    0.0000 C   0  0
   16.6956  -10.3339    0.0000 C   0  0
   16.6852  -12.7054    0.0000 C   0  0
   16.0046  -11.5166    0.0000 N   0  0
   18.7401  -10.7360    0.0000 C   0  0
   19.4241  -11.9220    0.0000 O   0  0
   17.9637  -14.1900    0.0000 C   0  0
   16.0219  -10.7360    0.0000 C   0  0
   16.0012  -13.0935    0.0000 C   0  0
   15.3248  -11.9013    0.0000 C   0  0
   19.4241  -10.3374    0.0000 O   0  0
   20.0937  -11.5235    0.0000 C   0  0
   18.0016  -14.9802    0.0000 C   0  0
   18.6270  -13.7603    0.0000 C   0  0
   16.0012  -13.8804    0.0000 C   0  0
   15.3248  -12.6950    0.0000 C   0  0
   20.1006  -10.7291    0.0000 C   0  0
   18.7056  -15.3374    0.0000 C   0  0
   19.3276  -14.1210    0.0000 C   0  0
   18.5857  -12.9701    0.0000 O   0  0
   15.3179  -14.2720    0.0000 C   0  0
   14.6373  -13.0866    0.0000 C   0  0
   19.3655  -14.9043    0.0000 C   0  0
   18.7470  -16.1207    0.0000 C   0  0  1  0  0  0
   19.2490  -12.5474    0.0000 C   0  0
   14.6338  -13.8769    0.0000 C   0  0
   20.0703  -15.2588    0.0000 C   0  0
   18.0836  -16.5538    0.0000 C   0  0
   19.4552  -16.4787    0.0000 N   0  0
   16.0012  -15.4408    0.0000 C   0  0
   13.9532  -14.2616    0.0000 O   0  0
   20.1006  -16.0387    0.0000 C   0  0
   17.3865  -16.1966    0.0000 C   0  0
   19.4542  -17.2585    0.0000 C   0  0
   16.6783  -15.0319    0.0000 C   0  0
   16.0184  -16.2310    0.0000 C   0  0
   17.3727  -15.4064    0.0000 C   0  0
   16.7128  -16.6089    0.0000 C   0  0
   15.2949  -15.0517    0.0000 O   0  0
   13.9460  -15.0433    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 15 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 24 30  1  0
 26 31  1  0
 27 32  1  0
 29 33  1  0
 30 34  1  6
 30 35  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 36 41  2  0
 36 42  1  0
 39 43  2  0
 39 44  1  0
  7 11  2  0
 10 14  1  0
 25 29  1  0
 28 32  2  0
 35 38  1  0
 41 43  1  0
 42 44  2  0
 36 45  1  0
 27 41  1  0
 37 46  1  0
M  END
> <Source_Id>
C09624

> <Synonyms>
Rodiasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rodiasine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(c4)c5cc(C[C@@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5OC

> <MMDid>
6624

> <Molecular_Formula>
C38H42N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.304288

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   -0.0517   -0.0793    0.0000 C   0  0  2  0  0  0
   -0.0483    0.7483    0.0000 C   0  0  2  0  0  0
    0.6655   -0.5000    0.0000 C   0  0  1  0  0  0
   -0.7586   -0.4966    0.0000 C   0  0
    0.6724    1.1586    0.0000 C   0  0
   -0.7586    1.1621    0.0000 C   0  0
    1.3862   -0.0862    0.0000 C   0  0
    0.6621   -1.3276    0.0000 C   0  0
   -1.4793   -0.0793    0.0000 C   0  0
    1.3897    0.7448    0.0000 C   0  0
    0.6759    1.9862    0.0000 C   0  0
   -1.4793    0.7483    0.0000 C   0  0
   -0.0586   -1.7379    0.0000 C   0  0
    1.3793   -1.7448    0.0000 C   0  0
   -2.1966   -0.4966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  7 10  1  0
  9 12  2  0
M  END
> <Source_Id>
C09625
LMPR0103330003

> <Synonyms>
beta-Cadinene
LMPR0103330003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Cadinene

> <Canonical_Smiles>
CC(C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C[C@@H]12

> <MMDid>
6625

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   -0.3172    0.1379    0.0000 C   0  0  2  0  0  0
    0.4034    0.5517    0.0000 C   0  0  2  0  0  0
   -0.3207   -0.6897    0.0000 C   0  0  2  0  0  0
   -1.0345    0.5552    0.0000 C   0  0
   -0.3241    0.9690    0.0000 C   0  0
    1.1207    0.1345    0.0000 C   0  0
    1.1172    0.9724    0.0000 C   0  0
    0.3966    1.3862    0.0000 O   0  0
   -1.0345   -1.1035    0.0000 C   0  0
    0.3966   -1.1069    0.0000 C   0  0
   -1.7552    0.1379    0.0000 C   0  0
    1.1172   -0.6966    0.0000 C   0  0
    1.8345    0.5483    0.0000 C   0  0
    1.1138    1.8000    0.0000 O   0  0
   -1.7552   -0.6897    0.0000 C   0  0  2  0  0  0
   -1.0310   -1.9310    0.0000 C   0  0
    2.5517    0.1276    0.0000 O   0  0
   -2.4724   -1.1035    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
  9 16  2  0
 13 17  2  0
 15 18  1  1
 10 12  1  0
 11 15  1  0
M  END
> <Source_Id>
C09626

> <Synonyms>
Canellal
 Muzigadial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Canellal

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1=C

> <MMDid>
6626

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   15.9612  -15.0172    0.0000 C   0  0  2  0  0  0
   15.9647  -14.1897    0.0000 C   0  0
   16.6750  -15.4379    0.0000 C   0  0
   15.2509  -15.4345    0.0000 C   0  0  1  0  0  0
   15.9509  -15.8448    0.0000 C   0  0
   15.2509  -13.7759    0.0000 C   0  0  1  0  0  0
   16.6853  -13.7793    0.0000 C   0  0
   17.3957  -15.0241    0.0000 C   0  0  1  0  0  0
   14.5302  -15.0172    0.0000 C   0  0  1  0  0  0
   15.2543  -16.2655    0.0000 C   0  0
   14.5302  -14.1897    0.0000 C   0  0
   15.2509  -12.9483    0.0000 O   0  0
   17.3991  -14.1966    0.0000 C   0  0
   18.1129  -15.4448    0.0000 C   0  0
   13.8129  -15.4345    0.0000 O   0  0
   18.8336  -15.0310    0.0000 C   0  0
   18.1095  -16.2724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  6 11  1  0
  6 12  1  1
  7 13  1  0
  8 14  1  1
  9 15  1  6
 14 16  2  0
 14 17  1  0
  8 13  1  0
  9 11  1  0
M  END
> <Source_Id>
C09627
HMDB02352

> <Synonyms>
Capsidiol
Capsidiol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Capsidiol

> <Canonical_Smiles>
C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(=C)C

> <MMDid>
6627

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.0966   -0.1207    0.0000 C   0  0  1  0  0  0
   -0.3241    0.6655    0.0000 C   0  0  2  0  0  0
   -0.7724   -0.5931    0.0000 C   0  0  2  0  0  0
    0.6690   -0.4345    0.0000 C   0  0
   -0.1000   -0.9448    0.0000 O   0  0
   -1.1517    0.6897    0.0000 C   0  0
    0.1483    1.3414    0.0000 C   0  0
   -0.7414    1.3862    0.0000 C   0  0
   -1.4276   -0.0897    0.0000 C   0  0
   -0.7931   -1.4172    0.0000 C   0  0
    1.3897   -0.0276    0.0000 C   0  0
    0.9690    1.3966    0.0000 C   0  0
   -1.5172   -1.8138    0.0000 C   0  0
   -0.0862   -1.8448    0.0000 C   0  0
    1.5207    0.7862    0.0000 C   0  0
    2.3103    1.0172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
  6  9  1  0
 12 15  2  0
M  END
> <Source_Id>
C09628

> <Synonyms>
Carotol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carotol

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@]2(C)CC=C(C)CC[C@]12O

> <MMDid>
6628

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   15.7315  -14.6755    0.0000 C   0  0  1  0  0  0
   15.7315  -15.5142    0.0000 C   0  0  2  0  0  0
   16.3219  -14.0928    0.0000 C   0  0
   14.8893  -14.6790    0.0000 C   0  0
   14.8893  -15.5177    0.0000 C   0  0
   16.3219  -16.1115    0.0000 C   0  0
   17.1605  -14.0928    0.0000 C   0  0
   14.2893  -14.0859    0.0000 C   0  0
   14.0714  -14.8970    0.0000 C   0  0
   17.1605  -16.1115    0.0000 C   0  0
   16.0046  -16.8846    0.0000 C   0  0
   17.7509  -14.6755    0.0000 C   0  0
   17.7509  -15.5142    0.0000 C   0  0
   17.1536  -15.2728    0.0000 C   0  0
   18.5551  -14.4583    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 12 14  2  0
 12 15  1  0
  4  5  1  0
 13 14  1  0
M  END
> <Source_Id>
C09629
LMPR0103120001

> <Synonyms>
beta-Caryophyllene
 Caryophyllene
LMPR0103120001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Caryophyllene

> <Canonical_Smiles>
C\C\1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1

> <MMDid>
6629

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
   -0.4862    0.0241    0.0000 C   0  0  1  0  0  0
   -0.2241   -0.7690    0.0000 C   0  0  2  0  0  0
    0.1793    0.5207    0.0000 C   0  0
   -1.3207    0.0138    0.0000 C   0  0  1  0  0  0
   -0.4931    0.8517    0.0000 C   0  0
    0.6103   -0.7621    0.0000 C   0  0
   -0.8931   -1.2552    0.0000 C   0  0
    0.8586    0.0345    0.0000 C   0  0  2  0  0  0
   -1.5690   -0.7793    0.0000 C   0  0
   -1.8172    0.6793    0.0000 C   0  0
    0.2138    1.2724    0.0000 C   0  0
    1.1000   -1.4241    0.0000 C   0  0
    1.4069   -0.5379    0.0000 C   0  0
    0.8517    0.8655    0.0000 C   0  0
    1.5793    1.2690    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  8  3  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  6 12  1  0
  6 13  1  0
  8 14  1  1
 14 15  1  0
  6  8  1  0
  7  9  1  0
 11 14  2  0
M  END
> <Source_Id>
C09630

> <Synonyms>
alpha-Cedrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cedrene

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C

> <MMDid>
6630

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   15.9471  -14.7611    0.0000 C   0  0  2  0  0  0
   16.2126  -15.5549    0.0000 C   0  0  2  0  0  0
   16.6203  -14.2569    0.0000 C   0  0
   15.9436  -13.9259    0.0000 C   0  0
   15.1120  -14.7714    0.0000 C   0  0  1  0  0  0
   17.0513  -15.5480    0.0000 C   0  0
   15.5395  -16.0445    0.0000 C   0  0
   17.2996  -14.7473    0.0000 C   0  0  2  0  0  0
   16.6547  -13.5010    0.0000 C   0  0
   14.8560  -15.5686    0.0000 C   0  0
   14.6112  -14.0983    0.0000 C   0  0
   17.5452  -16.2177    0.0000 C   0  0
   17.8520  -15.3232    0.0000 C   0  0
   17.2927  -13.9155    0.0000 C   0  0  2  0  0  0
   18.0141  -13.4906    0.0000 C   0  0
   18.0141  -14.3259    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  6 13  1  0
  8 14  1  0
 14 15  1  6
 14 16  1  1
  6  8  1  0
  7 10  1  0
  9 14  1  0
M  END
> <Source_Id>
C09631

> <Synonyms>
alpha-Cedrol
 Cedrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cedrol

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O

> <MMDid>
6631

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.1448   -0.2966    0.0000 C   0  0  1  0  0  0
   -0.1448    0.5276    0.0000 C   0  0  2  0  0  0
    0.5034   -0.8138    0.0000 C   0  0
   -0.8552   -0.7103    0.0000 C   0  0  2  0  0  0
    0.5034    1.0483    0.0000 C   0  0  1  0  0  0
   -0.8552    0.9414    0.0000 C   0  0
    1.3138   -0.6276    0.0000 C   0  0
    0.4966   -1.6379    0.0000 C   0  0
    1.2966   -1.0241    0.0000 C   0  0
   -1.5724   -0.2966    0.0000 C   0  0
   -0.8552   -1.5345    0.0000 O   0  0
    1.3103    0.8690    0.0000 C   0  0
    0.9103    1.7655    0.0000 C   0  0
    0.2862    1.8483    0.0000 O   0  0
   -1.5724    0.5276    0.0000 C   0  0
    1.6690    0.1207    0.0000 C   0  0
   -2.2862   -0.7103    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  6
  5 14  1  1
  6 15  1  0
  7 16  1  0
 10 17  1  0
 10 15  2  0
 12 16  1  0
M  END
> <Source_Id>
C09632

> <Synonyms>
Centarol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Centarol

> <Canonical_Smiles>
CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O

> <MMDid>
6632

> <Molecular_Formula>
C15H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.19328

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   27.4400   -8.6800    0.0000 C   0  0
   26.6000   -7.4900    0.0000 C   0  0
   26.9500   -6.1600    0.0000 C   0  0
   28.2800   -5.5300    0.0000 C   0  0
   28.9100   -8.6800    0.0000 C   0  0
   29.4700   -6.1600    0.0000 C   0  0
   29.7500   -7.5600    0.0000 C   0  0
   25.7600   -5.3900    0.0000 C   0  0
   24.7100   -6.3000    0.0000 C   0  0
   25.2000   -7.4900    0.0000 C   0  0
   26.7400   -9.9400    0.0000 C   0  0
   25.7600   -3.9900    0.0000 C   0  0
   30.6600   -5.3200    0.0000 C   0  0
   31.8500   -6.0200    0.0000 C   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
  1 11  1  0
  8 12  1  0
  6 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C09633
LMPR0103410002

> <Synonyms>
Chamazulene
LMPR0103410002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chamazulene

> <Canonical_Smiles>
CCc1ccc(C)c2ccc(C)c2c1

> <MMDid>
6633

> <Molecular_Formula>
C14H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.1252

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   16.8697  -14.4911    0.0000 C   0  0
   17.5870  -14.9083    0.0000 C   0  0
   16.8732  -13.6635    0.0000 C   0  0
   16.1559  -14.9049    0.0000 C   0  0
   17.5835  -15.7290    0.0000 C   0  0
   18.3042  -14.4980    0.0000 N   0  0
   16.1559  -13.2462    0.0000 C   0  0
   17.5939  -13.2497    0.0000 C   0  0
   15.4387  -14.4911    0.0000 C   0  0
   18.2939  -16.1462    0.0000 C   0  0
   16.8628  -16.1428    0.0000 O   0  0
   18.3076  -13.6704    0.0000 C   0  0
   15.4387  -13.6600    0.0000 C   0  0
   14.6456  -14.7462    0.0000 O   0  0
   19.0145  -15.7324    0.0000 C   0  0
   18.2904  -16.9773    0.0000 C   0  0
   14.6490  -13.4048    0.0000 O   0  0
   14.1594  -14.0704    0.0000 C   0  0
   19.7318  -16.1531    0.0000 C   0  0
   19.0076  -14.9014    0.0000 O   0  0
   19.0076  -17.3911    0.0000 C   0  0
   19.7283  -16.9842    0.0000 C   0  0
   20.4456  -15.7324    0.0000 O   0  0
   20.4421  -17.3911    0.0000 O   0  0
   21.1628  -16.1462    0.0000 C   0  0
   21.1594  -16.9842    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 19 22  1  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 12  2  0
  9 13  1  0
 17 18  1  0
 21 22  2  0
M  END
> <Source_Id>
C09634

> <Synonyms>
Rugosinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rugosinone

> <Canonical_Smiles>
COc1ccc(C(=O)c2nccc3cc4OCOc4cc23)c(O)c1OC

> <MMDid>
6634

> <Molecular_Formula>
C19H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.089939

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   15.8901  -15.1892    0.0000 C   0  0  1  0  0  0
   15.1797  -15.5996    0.0000 C   0  0
   15.8935  -14.3582    0.0000 C   0  0
   16.6108  -14.7754    0.0000 C   0  0
   15.8866  -16.0168    0.0000 C   0  0
   14.4590  -15.1892    0.0000 C   0  0
   15.1797  -13.9444    0.0000 C   0  0
   16.6108  -13.9444    0.0000 C   0  0
   17.3280  -15.1961    0.0000 C   0  0
   16.6004  -16.4341    0.0000 C   0  0
   14.4590  -14.3582    0.0000 C   0  0
   17.3211  -16.0237    0.0000 C   0  0
   18.0384  -16.4410    0.0000 C   0  0
   15.5042  -16.3500    0.0000 C   0  0
   14.7625  -16.3083    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
  7 11  1  0
 10 12  2  0
  2 14  1  0
  1  2  1  0
  2 15  1  0
M  END
> <Source_Id>
C09635

> <Synonyms>
alpha-Chamigrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Chamigrene

> <Canonical_Smiles>
CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C

> <MMDid>
6635

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    6.1168  -11.2376    0.0000 C   0  0  1  0  0  0
    6.8313  -10.8251    0.0000 C   0  0
    4.6892  -11.2307    0.0000 C   0  0
    4.6858  -12.0583    0.0000 C   0  0
    5.4065  -10.8238    0.0000 O   0  0
    3.9754  -10.8204    0.0000 C   0  0
    3.9754  -12.4686    0.0000 C   0  0
    5.3961  -12.4721    0.0000 C   0  0
    3.2616  -11.2307    0.0000 C   0  0
    3.9789  -13.2928    0.0000 O   0  0
    3.2616  -12.0583    0.0000 C   0  0
    6.1134  -12.0617    0.0000 C   0  0
    2.5478  -10.8204    0.0000 O   0  0
    3.1444  -13.7755    0.0000 C   0  0  2  0  0  0
    2.4306  -13.3618    0.0000 O   0  0
    3.1444  -14.5997    0.0000 C   0  0  1  0  0  0
    1.7134  -13.7755    0.0000 C   0  0  1  0  0  0
    2.4306  -15.0100    0.0000 C   0  0  2  0  0  0
    3.8582  -15.0100    0.0000 O   0  0
    1.7134  -14.5997    0.0000 C   0  0  2  0  0  0
    0.9996  -13.3618    0.0000 C   0  0
    2.4306  -15.8376    0.0000 O   0  0
    0.9996  -15.0135    0.0000 O   0  0
    0.2858  -13.7721    0.0000 O   0  0
    6.8341  -10.0066    0.0000 C   0  0
    7.5444  -11.2480    0.0000 C   0  0
    7.5513   -9.5962    0.0000 C   0  0
    8.2616  -10.8376    0.0000 C   0  0
    8.2651  -10.0135    0.0000 C   0  0
    7.5547   -8.7686    0.0000 O   0  0
    8.9789   -9.6031    0.0000 O   0  0
    8.2720   -8.3617    0.0000 C   0  0
    9.6927  -10.0169    0.0000 C   0  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 10  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
 21 24  1  0
  1 12  1  0
  9 11  1  0
 18 20  1  0
  1  2  1  6
  3  4  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  1  1  0
  6  9  2  0
  2 25  1  0
  2 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 28 29  2  0
M  END
> <Source_Id>
C09636

> <Synonyms>
Diffutin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diffutin

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@@H]2CCc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O2

> <MMDid>
6636

> <Molecular_Formula>
C23H28O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.16825

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   12.1109  -10.4975    0.0000 C   0  0  1  0  0  0
   11.4005  -10.9079    0.0000 C   0  0
   12.1143   -9.6665    0.0000 C   0  0
   12.8316  -10.0837    0.0000 C   0  0
   12.1074  -11.3251    0.0000 C   0  0
   10.6798  -10.4975    0.0000 C   0  0
   11.4005   -9.2527    0.0000 C   0  0
   12.8316   -9.2527    0.0000 C   0  0
   13.5488  -10.5044    0.0000 C   0  0
   12.8212  -11.7424    0.0000 C   0  0
   10.6798   -9.6665    0.0000 C   0  0
   13.5419  -11.3320    0.0000 C   0  0
   14.2592  -11.7493    0.0000 C   0  0
   11.7250  -11.6583    0.0000 C   0  0
   10.9833  -11.6166    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
  7 11  1  0
 10 12  2  0
  2 14  1  0
  1  2  1  0
  2 15  1  0
M  END
> <Source_Id>
C09637

> <Synonyms>
beta-Chamigrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Chamigrene

> <Canonical_Smiles>
CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C

> <MMDid>
6637

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   15.5857  -13.7059    0.0000 C   0  0  1  0  0  0
   15.5822  -14.5411    0.0000 C   0  0  1  0  0  0
   16.3105  -13.2879    0.0000 C   0  0  2  0  0  0
   14.8677  -13.2845    0.0000 C   0  0
   15.5788  -12.8741    0.0000 C   0  0
   16.3036  -14.9549    0.0000 C   0  0  1  0  0  0
   14.8677  -14.9514    0.0000 C   0  0
   17.0319  -13.7128    0.0000 C   0  0
   17.0284  -12.8672    0.0000 C   0  0
   16.3036  -12.4527    0.0000 O   0  0
   14.1504  -13.7059    0.0000 C   0  0
   17.0284  -14.5445    0.0000 C   0  0
   16.3001  -15.7943    0.0000 O   0  0
   14.1504  -14.5411    0.0000 C   0  0
   15.2788  -15.6728    0.0000 C   0  0
   14.4470  -15.6728    0.0000 C   0  0
   17.7568  -13.2948    0.0000 C   0  0
   17.0250  -12.0355    0.0000 O   0  0
   16.7216  -16.5081    0.0000 C   0  0
   18.4747  -13.7163    0.0000 O   0  0
   16.3036  -17.2260    0.0000 C   0  0
   17.5533  -16.5046    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  2  0
 13 19  1  0
 17 20  2  0
 19 21  1  0
 19 22  2  0
  8 12  2  0
 11 14  1  0
M  END
> <Source_Id>
C09638

> <Synonyms>
Cinnamodial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinnamodial

> <Canonical_Smiles>
CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12

> <MMDid>
6638

> <Molecular_Formula>
C17H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.162375

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
   11.8511  -10.2326    0.0000 C   0  0
   11.6400   -9.6078    0.0000 C   0  0
   11.1538   -9.2284    0.0000 C   0  0  2  0  0  0
   12.6511  -10.2395    0.0000 C   0  0
   11.8614   -8.8347    0.0000 C   0  0
   10.7427   -9.5877    0.0000 C   0  0
   10.4120   -9.1883    0.0000 C   0  0
   11.1503   -8.4209    0.0000 C   0  0
   13.0655   -9.5457    0.0000 C   0  0
   12.6724   -8.8416    0.0000 C   0  0
   10.0877   -9.9723    0.0000 C   0  0
   10.7358  -10.3953    0.0000 C   0  0
   10.0317  -10.7995    0.0000 C   0  0
   11.4365  -10.8098    0.0000 C   0  0
   13.0922   -8.1272    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
  3  5  1  0
  7 11  1  0
  9 10  2  0
 10 15  1  0
M  END
> <Source_Id>
C09639

> <Synonyms>
alpha-Copaene
 Copaene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Copaene

> <Canonical_Smiles>
CC(C)C1CC[C@]2(C)C3CC=C(C)C2C13

> <MMDid>
6639

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
    0.4586   -0.2655    0.0000 C   0  0
    0.4621    0.5621    0.0000 C   0  0
   -0.2552   -0.6793    0.0000 C   0  0
    1.1759   -0.6828    0.0000 C   0  0  1  0  0  0
   -0.2552    0.9793    0.0000 C   0  0
    1.1828    0.9759    0.0000 C   0  0
   -0.9724   -0.2655    0.0000 C   0  0
    1.8966   -0.2724    0.0000 N   0  0
    1.1690   -1.5069    0.0000 C   0  0
   -0.9724    0.5621    0.0000 C   0  0
    1.9000    0.5552    0.0000 C   0  0
   -1.6897   -0.6793    0.0000 O   0  0
   -1.6897    0.9793    0.0000 O   0  0
   -2.4069   -0.2655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C09640

> <Synonyms>
(-)-Salsoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Salsoline

> <Canonical_Smiles>
COc1cc2[C@H](C)NCCc2cc1O

> <MMDid>
6640

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    3.9866  -12.3767    0.0000 C   0  0
    3.9832  -13.2078    0.0000 C   0  0
    4.7073  -11.9698    0.0000 O   0  0
    3.2694  -11.9664    0.0000 C   0  0
    4.7004  -13.6284    0.0000 C   0  0
    3.2694  -13.6250    0.0000 C   0  0
    5.4177  -12.3836    0.0000 C   0  0  1  0  0  0
    2.5487  -12.3767    0.0000 C   0  0
    5.4142  -13.2147    0.0000 C   0  0
    2.5487  -13.2078    0.0000 C   0  0
    1.8315  -11.9664    0.0000 O   0  0
    6.1384  -11.9767    0.0000 C   0  0
    6.8556  -12.3940    0.0000 C   0  0
    6.1418  -11.1491    0.0000 C   0  0
    7.5728  -11.9836    0.0000 C   0  0
    6.8625  -10.7353    0.0000 C   0  0
    7.5797  -11.1526    0.0000 C   0  0
    8.2970  -10.7388    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  8 11  1  0
  7  9  1  0
  8 10  1  0
  7 12  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 16 17  1  0
M  END
> <Source_Id>
C09641

> <Synonyms>
7,4'-Dihydroxyflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,4'-Dihydroxyflavan

> <Canonical_Smiles>
Oc1ccc(cc1)[C@@H]2CCc3ccc(O)cc3O2

> <MMDid>
6641

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
    0.2724   -0.2862    0.0000 C   0  0
    0.2759    0.5414    0.0000 C   0  0
    0.9897   -0.7034    0.0000 C   0  0  1  0  0  0
   -0.4379   -0.7000    0.0000 C   0  0
   -0.4379    0.9586    0.0000 C   0  0
    0.9966    0.9552    0.0000 C   0  0
    1.7103   -0.2931    0.0000 N   0  0
    0.9793   -1.5276    0.0000 C   0  0
   -1.1586   -0.2862    0.0000 C   0  0
   -1.1586    0.5414    0.0000 C   0  0
    1.7138    0.5379    0.0000 C   0  0
   -1.8724   -0.7000    0.0000 O   0  0
   -1.8724    0.9586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C09642

> <Synonyms>
(-)-Salsolinol
 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-
 Salsolinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Salsolinol

> <Canonical_Smiles>
C[C@@H]1NCCc2cc(O)c(O)cc12

> <MMDid>
6642

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   -0.1414   -0.1759    0.0000 C   0  0  1  0  0  0
   -0.1448    0.6276    0.0000 C   0  0
    0.5517   -0.5862    0.0000 C   0  0  1  0  0  0
   -0.8414   -0.5759    0.0000 C   0  0
    0.5483    0.2276    0.0000 C   0  0
    0.5517    1.0310    0.0000 C   0  0
   -0.8448    1.0310    0.0000 C   0  0
    1.2517   -0.1793    0.0000 C   0  0  2  0  0  0
    0.5483   -1.3828    0.0000 C   0  0
   -0.8483   -1.3724    0.0000 C   0  0
    1.9414    0.2207    0.0000 C   0  0
    1.2552    0.6241    0.0000 C   0  0
    0.5517    1.8379    0.0000 C   0  0
   -0.8448    1.8379    0.0000 C   0  0
   -1.5517    0.6345    0.0000 O   0  0
    1.9483   -0.5931    0.0000 N   0  0
   -0.1552   -1.7862    0.0000 C   0  0
   -1.5517   -1.7828    0.0000 O   0  0
   -0.1414    2.2448    0.0000 C   0  0
   -1.5448    2.2448    0.0000 O   0  0
    2.7345   -0.3793    0.0000 C   0  0
   -0.1621   -2.5966    0.0000 O   0  0
   -2.2483    1.8448    0.0000 C   0  0
   -0.8621   -2.9966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  6
  9 17  2  0
 10 18  2  0
 13 19  2  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 20 23  1  0
 22 24  1  0
  8 12  1  0
 10 17  1  0
 11 16  1  0
 14 19  1  0
M  END
> <Source_Id>
C09643

> <Synonyms>
Sinomenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinomenine

> <Canonical_Smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <MMDid>
6643

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   -0.6069   -0.6862    0.0000 C   0  0
   -1.3241   -1.0966    0.0000 C   0  0
   -0.6069    0.1448    0.0000 C   0  0
    0.1069   -1.0966    0.0000 C   0  0
   -2.0448   -0.6862    0.0000 C   0  0
   -1.3241   -1.9276    0.0000 O   0  0
   -1.3241    0.5621    0.0000 C   0  0
    0.1069    0.5586    0.0000 O   0  0
    0.8241   -0.6828    0.0000 C   0  0
    0.1069   -1.9276    0.0000 O   0  0
   -2.0448    0.1448    0.0000 C   0  0
    0.8241    0.1448    0.0000 C   0  0
   -2.7621    0.5621    0.0000 O   0  0
    1.5448    0.5621    0.0000 C   0  0
   -3.4828    0.1448    0.0000 C   0  0
    2.2586    0.1448    0.0000 C   0  0
    1.5379    1.3897    0.0000 C   0  0
    2.9759    0.5621    0.0000 C   0  0
    2.2552    1.8035    0.0000 C   0  0
    2.9759    1.3897    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
  7 11  2  0
 19 20  1  0
M  END
> <Source_Id>
C09644

> <Synonyms>
2',6'-Dihydroxy-4'-methoxydihydrochalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',6'-Dihydroxy-4'-methoxydihydrochalcone

> <Canonical_Smiles>
COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1

> <MMDid>
6644

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   -0.3207   -0.1483    0.0000 C   0  0  1  0  0  0
   -0.3172    0.6828    0.0000 C   0  0  1  0  0  0
    0.3966   -0.5690    0.0000 C   0  0
   -1.0310   -0.5655    0.0000 C   0  0  2  0  0  0
    0.4034    1.0897    0.0000 C   0  0
   -1.0310    1.0931    0.0000 C   0  0
   -0.3241    1.5103    0.0000 C   0  0
    1.1172   -0.1552    0.0000 C   0  0
   -1.7517   -0.1483    0.0000 C   0  0  1  0  0  0
   -0.6241   -1.2759    0.0000 C   0  0
   -1.4552   -1.2759    0.0000 O   0  0
    1.1207    0.6759    0.0000 C   0  0
   -1.7517    0.6828    0.0000 C   0  0
    1.8276   -0.5690    0.0000 C   0  0
   -2.4690   -0.5655    0.0000 O   0  0
    1.8379    1.0862    0.0000 O   0  0
    2.5448   -0.1517    0.0000 C   0  0
    1.8276   -1.3966    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  1
  4 11  1  6
  5 12  1  0
  6 13  1  0
  8 14  2  0
  9 15  1  6
 12 16  2  0
 14 17  1  0
 14 18  1  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
C09645

> <Synonyms>
Cuauhtemone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cuauhtemone

> <Canonical_Smiles>
CC(=C1C[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)O)CC1=O)C

> <MMDid>
6645

> <Molecular_Formula>
C15H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.172545

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    3.5553  -12.7947    0.0000 C   0  0
    3.5518  -13.6223    0.0000 C   0  0
    4.2760  -12.3844    0.0000 O   0  0
    2.8380  -12.3809    0.0000 C   0  0
    4.2691  -14.0430    0.0000 C   0  0
    2.8380  -14.0395    0.0000 C   0  0
    4.9932  -12.8016    0.0000 C   0  0  1  0  0  0
    2.1208  -12.7947    0.0000 C   0  0
    2.8380  -11.5533    0.0000 C   0  0
    4.9898  -13.6292    0.0000 C   0  0
    2.1208  -13.6223    0.0000 C   0  0
    1.4036  -12.3809    0.0000 O   0  0
    5.7092  -12.3917    0.0000 C   0  0
    5.7139  -11.5637    0.0000 C   0  0
    6.4277  -12.8085    0.0000 C   0  0
    6.4346  -11.1499    0.0000 C   0  0
    7.1484  -12.3982    0.0000 C   0  0
    7.1518  -11.5706    0.0000 C   0  0
    6.4380  -10.3258    0.0000 O   0  0
    7.8656  -11.1568    0.0000 O   0  0
    8.5829  -11.5775    0.0000 C   0  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  7 10  1  0
  8 11  1  0
  7 13  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
 17 18  2  0
M  END
> <Source_Id>
C09646

> <Synonyms>
7,3'-Dihydroxy-4'-methoxy-8-methylflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,3'-Dihydroxy-4'-methoxy-8-methylflavan

> <Canonical_Smiles>
COc1ccc(cc1O)[C@@H]2CCc3ccc(O)c(C)c3O2

> <MMDid>
6646

> <Molecular_Formula>
C17H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.12051

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
   -0.0448    0.7207    0.0000 C   0  0  1  0  0  0
   -0.0483   -0.0759    0.0000 C   0  0  1  0  0  0
   -0.7310   -0.4759    0.0000 C   0  0  1  0  0  0
   -0.7310    1.1207    0.0000 C   0  0
    0.6483    1.1172    0.0000 C   0  0  1  0  0  0
    0.6414   -0.4793    0.0000 C   0  0  1  0  0  0
   -1.4207   -0.0759    0.0000 C   0  0
   -1.4207    0.7207    0.0000 C   0  0
    1.3345    0.7138    0.0000 C   0  0
    0.6517    1.9103    0.0000 C   0  0
    1.3310   -0.0828    0.0000 C   0  0
    0.6379   -1.2759    0.0000 C   0  0
   -2.1103   -0.4759    0.0000 C   0  0
   -0.0552   -1.6724    0.0000 C   0  0
    1.3241   -1.6793    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  1
  7 13  1  0
 12 14  1  0
 12 15  1  0
  2  3  1  0
  7  8  2  0
  9 11  1  0
M  END
> <Source_Id>
C09647

> <Synonyms>
alpha-Cubebene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cubebene

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)[C@@H]2[C@@H]13

> <MMDid>
6647

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
   -0.0448    0.7207    0.0000 C   0  0  1  0  0  0
   -0.0483   -0.0759    0.0000 C   0  0  1  0  0  0
   -0.7310   -0.4759    0.0000 C   0  0  1  0  0  0
   -0.7310    1.1207    0.0000 C   0  0
    0.6483    1.1172    0.0000 C   0  0  1  0  0  0
    0.6414   -0.4793    0.0000 C   0  0  1  0  0  0
   -1.4207   -0.0759    0.0000 C   0  0
   -1.4207    0.7207    0.0000 C   0  0
    1.3345    0.7138    0.0000 C   0  0
    0.6517    1.9103    0.0000 C   0  0
    1.3310   -0.0828    0.0000 C   0  0
    0.6379   -1.2759    0.0000 C   0  0
   -2.1103   -0.4759    0.0000 C   0  0
   -0.0552   -1.6724    0.0000 C   0  0
    1.3241   -1.6793    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  1
  7 13  2  0
 12 14  1  0
 12 15  1  0
  2  3  1  0
  7  8  1  0
  9 11  1  0
M  END
> <Source_Id>
C09648

> <Synonyms>
beta-Cubebene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Cubebene

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13

> <MMDid>
6648

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    0.8586    0.0069    0.0000 C   0  0
    0.1414    0.4172    0.0000 C   0  0  1  0  0  0
    0.8552   -0.8241    0.0000 C   0  0
    1.5793    0.4172    0.0000 C   0  0
   -0.5690    0.0000    0.0000 C   0  0
    0.1414    1.2483    0.0000 C   0  0
    1.5724   -1.2414    0.0000 C   0  0
    2.2966    0.0000    0.0000 C   0  0
   -1.2862    0.4138    0.0000 C   0  0
    2.2931   -0.8310    0.0000 C   0  0
   -2.0035   -0.0034    0.0000 C   0  0
    3.0069   -1.2483    0.0000 C   0  0
   -2.7207    0.4103    0.0000 C   0  0
   -3.4379   -0.0069    0.0000 C   0  0
   -2.7207    1.2379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
  8 10  1  0
M  END
> <Source_Id>
C09649

> <Synonyms>
alpha-Curcumene
 Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Curcumene

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)c1ccc(C)cc1

> <MMDid>
6649

> <Molecular_Formula>
C15H22

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.17215

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    3.9839  -12.3770    0.0000 C   0  0
    3.9805  -13.2081    0.0000 C   0  0
    4.7046  -11.9667    0.0000 O   0  0
    3.2667  -11.9633    0.0000 C   0  0
    4.6977  -13.6253    0.0000 C   0  0
    3.2667  -13.6219    0.0000 C   0  0
    5.4184  -12.3839    0.0000 C   0  0  1  0  0  0
    2.5495  -12.3770    0.0000 C   0  0
    3.2702  -11.1357    0.0000 C   0  0
    5.4150  -13.2115    0.0000 C   0  0
    2.5495  -13.2081    0.0000 C   0  0
    1.8288  -11.9633    0.0000 O   0  0
    6.1391  -11.9736    0.0000 C   0  0
    6.8529  -12.3908    0.0000 C   0  0
    6.1391  -11.1460    0.0000 C   0  0
    7.5736  -11.9805    0.0000 C   0  0
    6.8598  -10.7322    0.0000 C   0  0
    7.5770  -11.1529    0.0000 C   0  0
    8.2977  -10.7391    0.0000 O   0  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  7 10  1  0
  8 11  1  0
  7 13  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 17 18  1  0
M  END
> <Source_Id>
C09650

> <Synonyms>
7,4'-Dihydroxy-8-methylflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,4'-Dihydroxy-8-methylflavan

> <Canonical_Smiles>
Cc1c(O)ccc2CC[C@H](Oc12)c3ccc(O)cc3

> <MMDid>
6650

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   -0.5621   -0.1207    0.0000 C   0  0  1  0  0  0
    0.8172   -0.1241    0.0000 C   0  0  2  0  0  0
    0.1276   -0.5241    0.0000 C   0  0
   -0.5586    0.6759    0.0000 C   0  0  1  0  0  0
   -1.2448   -0.5207    0.0000 C   0  0  2  0  0  0
    0.8207    0.6690    0.0000 C   0  0
    1.5069   -0.5276    0.0000 C   0  0
    0.1345    1.0690    0.0000 C   0  0
   -1.2448    1.0724    0.0000 C   0  0
   -0.5655    1.4724    0.0000 C   0  0
   -1.9345   -0.1207    0.0000 C   0  0
   -1.2517   -1.3138    0.0000 C   0  0
    1.5000   -1.3241    0.0000 C   0  0
    2.2000   -0.1310    0.0000 C   0  0
    2.1931   -0.9276    0.0000 O   0  0
   -1.9345    0.6759    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  6
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  1
  7 13  1  0
  7 14  1  0
  7 15  1  0
  9 16  1  0
  2  3  1  1
  6  8  1  0
 11 16  1  0
M  END
> <Source_Id>
C09651

> <Synonyms>
Cycloeudesmol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloeudesmol

> <Canonical_Smiles>
C[C@H]1CCC[C@]2(C)CC[C@]3(C[C@@]123)C(C)(C)O

> <MMDid>
6651

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   -0.1862   -0.3379    0.0000 C   0  0  2  0  0  0
   -0.4586    0.4207    0.0000 C   0  0  1  0  0  0
   -0.8241   -0.8448    0.0000 C   0  0  2  0  0  0
    0.3862    0.2414    0.0000 O   0  0
    0.5862   -0.5966    0.0000 C   0  0
   -0.0379    1.1138    0.0000 C   0  0
   -1.2724    0.3931    0.0000 C   0  0
   -0.8724    1.1276    0.0000 C   0  0
   -1.4966   -0.3931    0.0000 C   0  0
   -0.7897   -1.6586    0.0000 C   0  0
    1.3448    0.6517    0.0000 C   0  0  1  0  0  0
    1.2690   -0.1552    0.0000 C   0  0
    0.7655    1.2207    0.0000 C   0  0  1  0  0  0
   -1.4724   -2.0897    0.0000 C   0  0
   -0.0690   -2.0310    0.0000 C   0  0
    2.1034    0.9552    0.0000 C   0  0
    1.0241    1.9897    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
 11  4  1  1
  5 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  6
  7  9  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C09652

> <Synonyms>
Daucol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daucol

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CC[C@]12O3

> <MMDid>
6652

> <Molecular_Formula>
C15H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.19328

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.7621    0.0517    0.0000 C   0  0  2  0  0  0
   -0.7586    0.8793    0.0000 C   0  0
   -0.0448   -0.3655    0.0000 C   0  0
   -1.4690   -0.3621    0.0000 C   0  0  1  0  0  0
   -0.7690   -0.7759    0.0000 C   0  0
   -0.0379    1.2931    0.0000 C   0  0
   -1.4690    1.2966    0.0000 C   0  0
    0.6759    0.0448    0.0000 C   0  0  1  0  0  0
   -2.1897    0.0517    0.0000 C   0  0
   -1.4690   -1.1897    0.0000 C   0  0
    0.6793    0.8724    0.0000 C   0  0
   -2.1897    0.8793    0.0000 C   0  0
    1.3931   -0.3724    0.0000 C   0  0  2  0  0  0
    2.1034    0.0448    0.0000 C   0  0
    1.3828   -1.2000    0.0000 C   0  0
    2.1034   -0.7862    0.0000 O   0  0
    2.8207   -0.3655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  8  3  1  1
  4  9  1  0
  4 10  1  6
  6 11  1  0
  7 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  6
 13 16  1  1
 14 17  1  0
  8 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C09653

> <Synonyms>
Debneyol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Debneyol

> <Canonical_Smiles>
C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@](C)(O)CO

> <MMDid>
6653

> <Molecular_Formula>
C15H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.19328

$$$$

  SciTegic01210910582D

 46 52  0  0  1  0            999 V2000
    9.9520   -8.4258    0.0000 C   0  0
   10.6486   -8.8292    0.0000 C   0  0
    9.2555   -8.8257    0.0000 C   0  0  2  0  0  0
    9.9555   -7.6223    0.0000 C   0  0
   11.3486   -8.4258    0.0000 C   0  0
    9.8383  -10.7809    0.0000 O   0  0
    9.2520   -9.6292    0.0000 C   0  0
    8.5589   -8.4189    0.0000 N   0  0
   10.6486   -7.2189    0.0000 C   0  0
    9.2624   -7.2154    0.0000 C   0  0
   11.3486   -7.6223    0.0000 C   0  0
   12.0452   -8.8292    0.0000 O   0  0
   10.5555  -11.1464    0.0000 C   0  0
    8.5555  -10.0258    0.0000 C   0  0
    8.5762   -7.6223    0.0000 C   0  0
    7.8624   -8.8085    0.0000 C   0  0
   12.0452   -7.2189    0.0000 O   0  0
   12.7314   -8.4258    0.0000 C   0  0
   10.5969  -11.9499    0.0000 C   0  0
   11.2314  -10.7051    0.0000 C   0  0
    8.5555  -10.8292    0.0000 C   0  0
    7.8624   -9.6189    0.0000 C   0  0
   12.7383   -7.6154    0.0000 C   0  0
   11.3141  -12.3154    0.0000 C   0  0
   11.9520  -11.0775    0.0000 C   0  0
   11.1900   -9.9016    0.0000 O   0  0
    7.8555  -11.2292    0.0000 C   0  0
    7.1624  -10.0189    0.0000 C   0  0
   11.9865  -11.8775    0.0000 C   0  0
   11.3555  -13.1189    0.0000 C   0  0  2  0  0  0
   11.8658   -9.4671    0.0000 C   0  0
    7.1589  -10.8258    0.0000 C   0  0
    7.8520  -12.0361    0.0000 O   0  0
   12.7038  -12.2327    0.0000 C   0  0
   10.6796  -13.5568    0.0000 C   0  0
   12.0762  -13.4775    0.0000 N   0  0
    6.4658  -11.2189    0.0000 O   0  0
    8.5555  -12.4223    0.0000 C   0  0
   12.7383  -13.0327    0.0000 C   0  0
    9.9658  -13.1947    0.0000 C   0  0
   12.1210  -14.2775    0.0000 C   0  0
    6.4658  -12.0258    0.0000 C   0  0
    9.2451  -12.0016    0.0000 C   0  0
    8.5727  -13.2292    0.0000 C   0  0
    9.9520  -12.3878    0.0000 C   0  0
    9.2796  -13.6120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 24 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  1  0
 29 34  1  0
 30 35  1  1
 30 36  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 38 44  2  0
 40 45  1  0
 40 46  2  0
  9 11  2  0
 10 15  1  0
 25 29  1  0
 28 32  2  0
 36 39  1  0
 43 45  2  0
 44 46  1  0
M  END
> <Source_Id>
C09654

> <Synonyms>
(+)-Tetrandrine
 Tetrandrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Tetrandrine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34

> <MMDid>
6654

> <Molecular_Formula>
C38H42N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.304288

$$$$

  SciTegic01210910582D

 51 57  0  0  1  0            999 V2000
   -1.4000    1.9103    0.0000 C   0  0
   -0.6897    2.3207    0.0000 C   0  0
   -1.3931    1.0828    0.0000 C   0  0
   -2.1207    2.3207    0.0000 C   0  0
    0.0276    1.9138    0.0000 C   0  0  2  0  0  0
   -0.6862    3.1517    0.0000 C   0  0
   -0.6828    0.6724    0.0000 C   0  0
   -2.1034    0.6655    0.0000 C   0  0
   -2.1207    3.1517    0.0000 C   0  0
   -2.8379    1.9103    0.0000 O   0  0
    0.0310    1.0897    0.0000 C   0  0
    0.7448    2.3172    0.0000 N   0  0
   -1.4000    3.5690    0.0000 C   0  0
    0.0345    3.5655    0.0000 C   0  0
   -0.6759   -0.1448    0.0000 C   0  0
   -2.1000   -0.1552    0.0000 C   0  0
   -2.8379    3.5690    0.0000 O   0  0
   -3.5552    2.3207    0.0000 C   0  0
    0.7483    3.1448    0.0000 C   0  0
    1.4586    1.9035    0.0000 C   0  0
   -1.3862   -0.5586    0.0000 C   0  0
   -2.8172   -0.5655    0.0000 O   0  0
   -3.5552    3.1552    0.0000 C   0  0
   -1.3828   -1.3828    0.0000 O   0  0
   -3.5345   -0.1586    0.0000 C   0  0
   -0.6621   -1.7897    0.0000 C   0  0
    0.0586   -1.3793    0.0000 C   0  0
   -0.6690   -2.6207    0.0000 C   0  0
    0.0517   -0.5483    0.0000 C   0  0
    0.7690   -1.7966    0.0000 C   0  0
    0.0483   -3.0345    0.0000 C   0  0
    0.7655   -0.1379    0.0000 C   0  0  1  0  0  0
    0.7655   -2.6276    0.0000 C   0  0
    0.0448   -3.8586    0.0000 O   0  0
    1.4828   -0.5483    0.0000 C   0  0
    0.7655    0.6897    0.0000 N   0  0
    1.4793   -3.0310    0.0000 O   0  0
   -0.6759   -4.2690    0.0000 C   0  0
    2.2000   -0.1379    0.0000 C   0  0
    1.4828   -1.3759    0.0000 C   0  0
    1.4862    1.1069    0.0000 C   0  0
    0.0483    0.2828    0.0000 C   0  0
    1.4793   -3.8586    0.0000 C   0  0
    2.9172   -0.5517    0.0000 C   0  0
    2.2000    0.6897    0.0000 C   0  0
    2.2000   -1.7931    0.0000 C   0  0
    2.9172   -1.3793    0.0000 C   0  0
    2.1966   -2.6172    0.0000 O   0  0
    3.6276   -1.7897    0.0000 O   0  0
    2.9103   -3.0241    0.0000 C   0  0
    4.3448   -1.3690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 12 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  1  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  2  0
 32 29  1  6
 30 33  2  0
 31 34  1  0
 32 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  2  0
 36 41  1  0
 36 42  1  0
 37 43  1  0
 39 44  2  0
 39 45  1  0
 40 46  1  0
 44 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
  7 11  1  0
  9 13  1  0
 14 19  1  0
 16 21  1  0
 31 33  1  0
 41 45  1  0
 46 47  2  0
M  END
> <Source_Id>
C09655

> <Synonyms>
Thalicarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalicarpine

> <Canonical_Smiles>
COc1cc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)c(Oc4cc5C[C@@H]6N(C)CCc7cc(OC)c(OC)c(c67)c5cc4OC)cc1OC

> <MMDid>
6655

> <Molecular_Formula>
C41H48N2O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.341068

$$$$

  SciTegic01210910582D

 48 54  0  0  1  0            999 V2000
    8.4201   -6.8199    0.0000 C   0  0
    9.1167   -7.2227    0.0000 C   0  0
    7.7277   -7.2193    0.0000 C   0  0  2  0  0  0
    8.4236   -6.0207    0.0000 C   0  0
    9.8125   -6.8199    0.0000 C   0  0
   10.4428   -8.0116    0.0000 O   0  0
    7.7242   -8.0151    0.0000 C   0  0
    7.0353   -6.8130    0.0000 N   0  0
    9.1167   -5.6172    0.0000 C   0  0
    7.7346   -5.6138    0.0000 C   0  0
    9.8125   -6.0207    0.0000 C   0  0
   10.5049   -7.2227    0.0000 O   0  0
   10.4118   -9.4592    0.0000 C   0  0
    7.0319   -8.4151    0.0000 C   0  0
    7.0526   -6.0207    0.0000 C   0  0
    6.3430   -7.2020    0.0000 C   0  0
   10.5049   -5.6172    0.0000 O   0  0
   11.1870   -6.8199    0.0000 C   0  0
   10.4462  -10.2551    0.0000 C   0  0
    9.6953   -9.0902    0.0000 C   0  0
    7.0319   -9.2109    0.0000 C   0  0
    6.3430   -8.0047    0.0000 C   0  0
   11.1939   -6.0138    0.0000 C   0  0
    9.7780  -10.6888    0.0000 C   0  0
   11.1594  -10.6060    0.0000 C   0  0
    9.0236   -9.5240    0.0000 C   0  0
    9.6504   -8.2944    0.0000 O   0  0
    6.3361   -9.6102    0.0000 C   0  0
    5.6471   -8.4082    0.0000 C   0  0
    9.8194  -11.4880    0.0000 C   0  0  2  0  0  0
    9.0650  -10.3267    0.0000 C   0  0
   11.1939  -11.4018    0.0000 C   0  0
    8.3139   -9.1626    0.0000 O   0  0
    8.9408   -7.9323    0.0000 C   0  0
    5.6436   -9.2074    0.0000 C   0  0
    6.3326  -10.4129    0.0000 O   0  0
    9.1477  -11.9260    0.0000 C   0  0
   10.5359  -11.8467    0.0000 N   0  0
    8.3070   -8.3599    0.0000 C   0  0
    4.9547   -9.5999    0.0000 O   0  0
    7.0319  -10.7957    0.0000 C   0  0
    8.4339  -11.5639    0.0000 C   0  0
   10.5807  -12.6426    0.0000 C   0  0
    4.9547  -10.3991    0.0000 C   0  0
    7.7174  -10.3785    0.0000 C   0  0
    7.0491  -11.5984    0.0000 C   0  0
    8.4201  -10.7612    0.0000 C   0  0
    7.7518  -11.9770    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 17 23  1  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 20 27  1  0
 21 28  2  0
 22 29  1  0
 24 30  1  0
 24 31  1  0
 25 32  1  0
 26 33  1  0
 27 34  1  0
 28 35  1  0
 28 36  1  0
 30 37  1  1
 30 38  1  0
 33 39  1  0
 35 40  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 40 44  1  0
 41 45  2  0
 41 46  1  0
 42 47  2  0
 42 48  1  0
  9 11  2  0
 10 15  1  0
 26 31  2  0
 29 35  2  0
 32 38  1  0
 45 47  1  0
 46 48  2  0
M  END
> <Source_Id>
C09656

> <Synonyms>
Thalidasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalidasine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5c6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc(OC)c5OC)c34

> <MMDid>
6656

> <Molecular_Formula>
C39H44N2O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.314853

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    0.3379    0.1621    0.0000 C   0  0  2  0  0  0
   -0.3759    0.5690    0.0000 C   0  0  1  0  0  0
    0.3345   -0.6690    0.0000 C   0  0
    1.0586    0.5690    0.0000 C   0  0
   -1.0897    0.1552    0.0000 C   0  0
   -0.3759    1.3966    0.0000 C   0  0
    1.0517   -1.0897    0.0000 C   0  0
    1.7759    0.1517    0.0000 C   0  0
   -1.8069    0.5655    0.0000 C   0  0
    1.7724   -0.6759    0.0000 C   0  0
   -2.5241    0.1517    0.0000 C   0  0
   -1.8103    1.3931    0.0000 O   0  0
    2.4862   -1.0966    0.0000 C   0  0
   -3.2414    0.5621    0.0000 C   0  0
    3.2000   -0.6724    0.0000 O   0  0
    2.4897   -1.9241    0.0000 O   0  0
   -3.9586    0.1483    0.0000 C   0  0
   -3.2414    1.3897    0.0000 C   0  0
    3.9172   -1.0897    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  8 10  2  0
M  END
> <Source_Id>
C09657

> <Synonyms>
Dehydrojuvabione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrojuvabione

> <Canonical_Smiles>
COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)C=C(C)C

> <MMDid>
6657

> <Molecular_Formula>
C16H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.172545

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   17.3581  -14.5949    0.0000 C   0  0
   16.5339  -14.5949    0.0000 C   0  0
   17.8408  -13.9294    0.0000 C   0  0
   17.6133  -15.3811    0.0000 C   0  0
   15.8167  -14.1811    0.0000 C   0  0
   16.2753  -15.3811    0.0000 C   0  0  2  0  0  0
   18.6650  -13.9674    0.0000 C   0  0
   17.6270  -13.1329    0.0000 C   0  0
   16.9443  -15.8674    0.0000 C   0  0
   15.0995  -14.5915    0.0000 C   0  0
   15.8167  -13.3536    0.0000 O   0  0
   15.4857  -15.6398    0.0000 C   0  0
   18.9615  -13.1984    0.0000 C   0  0
   18.3167  -12.6777    0.0000 O   0  0
   14.3822  -14.1777    0.0000 C   0  0
   13.6650  -14.5880    0.0000 C   0  0
   14.3857  -13.3501    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
 10 15  2  0
 15 16  1  0
 15 17  1  0
  6  9  1  0
 13 14  1  0
M  END
> <Source_Id>
C09658

> <Synonyms>
Dehydromyodesmone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydromyodesmone

> <Canonical_Smiles>
C[C@H]1CCC(=C1C(=O)C=C(C)C)c2cocc2

> <MMDid>
6658

> <Molecular_Formula>
C15H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.13068

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
    7.2565   -4.7306    0.0000 C   0  0
    7.2530   -5.4795    0.0000 C   0  0
    6.6110   -4.3505    0.0000 C   0  0  2  0  0  0
    7.8986   -4.3540    0.0000 C   0  0
    7.8986   -5.8485    0.0000 C   0  0
    6.5972   -5.8485    0.0000 C   0  0
    5.2826   -4.3474    0.0000 C   0  0
    5.9765   -4.7306    0.0000 N   0  0
    8.5511   -4.7306    0.0000 C   0  0
    7.1634   -7.6224    0.0000 O   0  0
    8.5511   -5.4795    0.0000 C   0  0
    5.9593   -5.4726    0.0000 C   0  0
    5.3137   -6.5837    0.0000 C   0  0
    4.6405   -4.9858    0.0000 C   0  0
    9.1966   -4.3540    0.0000 O   0  0
    7.8124   -8.0024    0.0000 C   0  0
    9.1966   -5.8485    0.0000 O   0  0
    5.9627   -6.9596    0.0000 C   0  0
    4.6647   -6.9561    0.0000 C   0  0
    9.8345   -4.7272    0.0000 C   0  0
    7.8469   -8.7514    0.0000 C   0  0
    8.4407   -7.5914    0.0000 C   0  0
    5.9627   -7.7086    0.0000 C   0  0
    4.6612   -7.7052    0.0000 C   0  0
    8.5200   -9.0859    0.0000 C   0  0
    9.1028   -7.9334    0.0000 C   0  0
    8.4028   -6.8458    0.0000 O   0  0
    5.3102   -8.0782    0.0000 C   0  0
    8.5580   -9.8280    0.0000 C   0  0  2  0  0  0
    9.1414   -8.6790    0.0000 C   0  0
    9.0686   -6.5291    0.0000 C   0  0
    5.3102   -8.8100    0.0000 O   0  0
    7.9262  -10.2384    0.0000 C   0  0
    9.2241  -10.1659    0.0000 N   0  0
    9.8035   -9.0100    0.0000 C   0  0
    6.5972   -8.7962    0.0000 C   0  0
    7.2634   -9.9004    0.0000 C   0  0
    9.8345   -9.7522    0.0000 C   0  0
    9.2172  -10.9011    0.0000 C   0  0
    5.9627   -9.1824    0.0000 C   0  0
    7.2530   -9.1514    0.0000 C   0  0
    6.6282  -10.2866    0.0000 C   0  0
    5.9731   -9.9315    0.0000 C   0  0
    5.2137   -9.1790    0.0000 O   0  0
    5.2102   -9.9211    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 13 19  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
 18 23  2  0
 19 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  1  0
 25 29  1  0
 25 30  2  0
 27 31  1  0
 28 32  1  0
 29 33  1  1
 29 34  1  0
 30 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 36 40  2  0
 36 41  1  0
 37 42  1  0
 40 43  1  0
 40 44  1  0
 44 45  1  0
  8 12  1  0
  9 11  1  0
 24 28  2  0
 26 30  1  0
 35 38  1  0
 37 41  2  0
 42 43  2  0
M  END
> <Source_Id>
C09659

> <Synonyms>
Thalmine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalmine

> <Canonical_Smiles>
COc1cc2[C@@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1O)c2CCN3C)cc67)ccc5OC)cc4

> <MMDid>
6659

> <Molecular_Formula>
C37H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.288638

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   15.2976   -7.6913    0.0000 C   0  0  1  0  0  0
   15.9549   -7.1982    0.0000 C   0  0
   14.6321   -7.2054    0.0000 O   0  0
   15.0419   -8.4769    0.0000 C   0  0
   16.7792   -7.2276    0.0000 C   0  0
   15.7299   -6.4040    0.0000 C   0  0
   13.9648   -7.6862    0.0000 C   0  0  2  0  0  0
   14.2165   -8.4717    0.0000 C   0  0
   17.0597   -6.4552    0.0000 C   0  0
   16.4126   -5.9427    0.0000 O   0  0
   13.2509   -8.1001    0.0000 C   0  0
   13.7612   -6.8829    0.0000 C   0  0
   12.5371   -7.6898    0.0000 C   0  0
   11.8198   -8.1070    0.0000 C   0  0
   12.5371   -6.8587    0.0000 O   0  0
   11.1060   -7.6932    0.0000 C   0  0
   10.3888   -8.1105    0.0000 C   0  0
   11.1026   -6.8622    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  1  1
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
  7  8  1  0
  9 10  1  0
M  END
> <Source_Id>
C09660

> <Synonyms>
Dehydrongaione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrongaione

> <Canonical_Smiles>
CC(=CC(=O)C[C@@]1(C)CC[C@H](O1)c2cocc2)C

> <MMDid>
6660

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 47 53  0  0  1  0            999 V2000
   10.4513   -8.4669    0.0000 C   0  0
   11.1478   -8.8704    0.0000 C   0  0
   10.4547   -7.6635    0.0000 C   0  0
    9.7547   -8.8669    0.0000 C   0  0  2  0  0  0
   11.8478   -8.4669    0.0000 C   0  0
   10.3375  -10.8221    0.0000 O   0  0
   11.1478   -7.2600    0.0000 C   0  0
    9.7616   -7.2566    0.0000 C   0  0
    9.7513   -9.6704    0.0000 C   0  0
    9.0582   -8.4600    0.0000 N   0  0
   11.8478   -7.6635    0.0000 C   0  0
   12.5444   -8.8704    0.0000 O   0  0
   11.0547  -11.1876    0.0000 C   0  0
   11.1444   -6.4635    0.0000 O   0  0
    9.0754   -7.6635    0.0000 C   0  0
    9.0547  -10.0669    0.0000 C   0  0
    8.3616   -8.8497    0.0000 C   0  0
   12.5444   -7.2600    0.0000 O   0  0
   13.2306   -8.4669    0.0000 C   0  0
   11.0961  -11.9945    0.0000 C   0  0
   11.7306  -10.7462    0.0000 C   0  0
   11.8341   -6.0698    0.0000 C   0  0
    9.0547  -10.8738    0.0000 C   0  0
    8.3616   -9.6600    0.0000 C   0  0
   13.2375   -7.6566    0.0000 C   0  0
   11.8134  -12.3566    0.0000 C   0  0
   12.4513  -11.1186    0.0000 C   0  0
   11.6892   -9.9428    0.0000 O   0  0
    8.3547  -11.2773    0.0000 C   0  0
    7.6616  -10.0600    0.0000 C   0  0
   12.4858  -11.9186    0.0000 C   0  0
   11.8547  -13.1600    0.0000 C   0  0
   12.3651   -9.5083    0.0000 C   0  0
    7.6582  -10.8704    0.0000 C   0  0
    8.3513  -12.0807    0.0000 O   0  0
   13.2030  -12.2738    0.0000 C   0  0
   11.1789  -13.6014    0.0000 C   0  0
   12.5754  -13.5186    0.0000 N   0  0
    6.9651  -11.2669    0.0000 O   0  0
    9.0547  -12.4635    0.0000 C   0  0
   13.2375  -13.0773    0.0000 C   0  0
   10.4651  -13.2359    0.0000 C   0  0
    6.9651  -12.0669    0.0000 C   0  0
    9.7444  -12.0462    0.0000 C   0  0
    9.0720  -13.2704    0.0000 C   0  0
   10.4513  -12.4290    0.0000 C   0  0
    9.7789  -13.6531    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  2  0
 13 21  1  0
 14 22  1  0
 16 23  1  0
 16 24  2  0
 18 25  1  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 23 29  2  0
 24 30  1  0
 26 31  2  0
 26 32  1  0
 28 33  1  0
 29 34  1  0
 29 35  1  0
 31 36  1  0
 32 37  1  0
 32 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 37 42  1  0
 39 43  1  0
 40 44  2  0
 40 45  1  0
 42 46  2  0
 42 47  1  0
  7 11  2  0
 10 15  1  0
 27 31  1  0
 30 34  2  0
 38 41  1  0
 44 46  1  0
 45 47  2  0
M  END
> <Source_Id>
C09661

> <Synonyms>
Thalsimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thalsimine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6C(=NCCc6cc5OC)Cc7ccc(Oc1c2)cc7)c34

> <MMDid>
6661

> <Molecular_Formula>
C38H40N2O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.283553

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   10.1575   -7.8723    0.0000 C   0  0  1  0  0  0
    9.4758   -8.2625    0.0000 C   0  0  1  0  0  0
   10.1569   -7.0801    0.0000 C   0  0  1  0  0  0
    9.6224   -7.2411    0.0000 O   0  0
    9.3339   -7.8581    0.0000 C   0  0
    8.7931   -7.8689    0.0000 C   0  0  2  0  0  0
   10.9422   -8.2639    0.0000 C   0  0  1  0  0  0
    9.4689   -9.0513    0.0000 C   0  0
   10.9499   -7.0801    0.0000 C   0  0  1  0  0  0
    9.4826   -6.6864    0.0000 O   0  0
    8.7966   -7.0766    0.0000 C   0  0  2  0  0  0
    8.1112   -8.2591    0.0000 C   0  0
    9.0495   -8.5833    0.0000 C   0  0
    8.1112   -6.6830    0.0000 C   0  0
    7.4251   -7.8689    0.0000 C   0  0
    7.4251   -7.0766    0.0000 C   0  0
    6.7432   -6.6830    0.0000 C   0  0
   11.6610   -8.6285    0.0000 O   0  0
   12.3519   -8.2291    0.0000 C   0  0
   13.0414   -8.6250    0.0000 C   0  0
   12.3519   -7.4292    0.0000 O   0  0
    8.2110  -10.6208    0.0000 C   0  0
    8.2110   -9.8250    0.0000 C   0  0
    7.5214   -9.4208    0.0000 O   0  0
    8.9007   -9.4201    0.0000 O   0  0
   11.5268   -6.5069    0.0000 O   0  0
  7 18  1  1
  1  2  1  0
 18 19  1  0
  1  3  1  0
 19 20  1  0
  1  4  1  6
 19 21  2  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  6
  6 11  1  0
  6 12  1  0
  6 13  1  6
 11 14  1  1
 12 15  1  0
 14 16  2  0
 16 17  1  0
  4  5  1  0
  7  9  1  0
 22 23  1  0
 23 25  1  0
 10 11  1  0
 23 24  2  0
 15 16  1  0
 13 25  1  0
  9 26  1  6
M  END
> <Source_Id>
C09662

> <Synonyms>
Diacetoxyscirpenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diacetoxyscirpenol

> <Canonical_Smiles>
CC(=O)OC[C@]12CCC(=C[C@H]1O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@@]34CO4)C

> <MMDid>
6662

> <Molecular_Formula>
C19H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.167855

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.5828   -0.1241    0.0000 C   0  0  1  0  0  0
   -0.5793    0.7034    0.0000 C   0  0  1  0  0  0
    0.1310   -0.5448    0.0000 C   0  0
   -1.2966   -0.5414    0.0000 C   0  0
    0.1414    1.1138    0.0000 C   0  0
   -1.2966    1.1172    0.0000 C   0  0
   -0.5897    1.5345    0.0000 C   0  0
    0.8517   -0.1310    0.0000 C   0  0  1  0  0  0
   -2.0172   -0.1241    0.0000 C   0  0
   -1.2966   -1.3724    0.0000 C   0  0
    0.8552    0.6966    0.0000 C   0  0
   -2.0172    0.7034    0.0000 C   0  0
    1.5655   -0.5517    0.0000 C   0  0
    1.5621   -1.3793    0.0000 C   0  0
    2.2862   -0.1379    0.0000 C   0  0
    2.2793   -0.9621    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C09663

> <Synonyms>
alpha-Eudesmol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Eudesmol

> <Canonical_Smiles>
CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O

> <MMDid>
6663

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.5828   -0.1241    0.0000 C   0  0  1  0  0  0
   -0.5793    0.7034    0.0000 C   0  0  1  0  0  0
    0.1310   -0.5448    0.0000 C   0  0
   -1.2966   -0.5414    0.0000 C   0  0
    0.1414    1.1138    0.0000 C   0  0
   -1.2966    1.1172    0.0000 C   0  0
   -0.5897    1.5345    0.0000 C   0  0
    0.8517   -0.1310    0.0000 C   0  0  1  0  0  0
   -2.0172   -0.1241    0.0000 C   0  0
   -1.2966   -1.3724    0.0000 C   0  0
    0.8552    0.6966    0.0000 C   0  0
   -2.0172    0.7034    0.0000 C   0  0
    1.5655   -0.5517    0.0000 C   0  0
    1.5621   -1.3793    0.0000 C   0  0
    2.2862   -0.1379    0.0000 C   0  0
    2.2793   -0.9621    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C09664

> <Synonyms>
beta-Eudesmol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Eudesmol

> <Canonical_Smiles>
CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1

> <MMDid>
6664

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.2862    0.0000    0.0000 C   0  0
    0.4276   -0.4172    0.0000 C   0  0
   -1.0000   -0.4172    0.0000 C   0  0
   -0.2862    0.8310    0.0000 C   0  0
    1.1448    0.0000    0.0000 C   0  0
   -1.7172    0.0000    0.0000 C   0  0
    1.8621   -0.4172    0.0000 C   0  0
   -2.4345   -0.4172    0.0000 C   0  0
    2.5793    0.0000    0.0000 C   0  0
   -3.1517    0.0000    0.0000 C   0  0
    3.2931   -0.4172    0.0000 C   0  0
    2.5793    0.8310    0.0000 C   0  0
   -3.8690   -0.4172    0.0000 C   0  0
   -3.1517    0.8310    0.0000 C   0  0
    4.0103    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
M  END
> <Source_Id>
C09665

> <Synonyms>
alpha-Farnesene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Farnesene

> <Canonical_Smiles>
CC(=CCC\C(=C\C\C=C(/C)\C=C)\C)C

> <MMDid>
6665

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   -0.2862    0.0000    0.0000 C   0  0
    0.4276   -0.4172    0.0000 C   0  0
   -1.0000   -0.4172    0.0000 C   0  0
   -0.2862    0.8310    0.0000 C   0  0
    1.1448    0.0000    0.0000 C   0  0
   -1.7172    0.0000    0.0000 C   0  0
    1.8621   -0.4172    0.0000 C   0  0
   -2.4345   -0.4172    0.0000 C   0  0
    2.5793    0.0000    0.0000 C   0  0
   -3.1517    0.0000    0.0000 C   0  0
    3.2931   -0.4172    0.0000 C   0  0
    2.5793    0.8310    0.0000 C   0  0
   -3.8690   -0.4172    0.0000 C   0  0
   -3.1517    0.8310    0.0000 C   0  0
    4.0103    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
M  END
> <Source_Id>
C09666

> <Synonyms>
beta-Farnesene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Farnesene

> <Canonical_Smiles>
CC(=CCC\C(=C\CCC(=C)C=C)\C)C

> <MMDid>
6666

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 43 50  0  0  1  0            999 V2000
    9.1121  -14.1156    0.0000 C   0  0
    9.8190  -14.5225    0.0000 C   0  0
    9.1155  -13.3053    0.0000 C   0  0
    8.4121  -14.5225    0.0000 C   0  0  2  0  0  0
   10.5224  -14.1156    0.0000 C   0  0
    9.8155  -15.3363    0.0000 O   0  0
    9.8190  -12.8984    0.0000 C   0  0
    8.4190  -12.8949    0.0000 C   0  0
    8.4086  -15.3329    0.0000 C   0  0
    7.7086  -14.1087    0.0000 N   0  0
   10.5224  -13.3053    0.0000 C   0  0
   11.2293  -14.5260    0.0000 O   0  0
   10.5155  -15.7467    0.0000 C   0  0
    7.7259  -13.3053    0.0000 C   0  0
    7.7017  -15.7329    0.0000 C   0  0
    7.0017  -14.5053    0.0000 C   0  0
   11.2259  -12.8984    0.0000 O   0  0
   11.2017  -15.3053    0.0000 C   0  0
   10.5569  -16.5605    0.0000 C   0  0
    7.7155  -16.5432    0.0000 C   0  0
    6.9948  -15.3329    0.0000 C   0  0
   11.9293  -13.2984    0.0000 C   0  0
   11.9293  -15.6777    0.0000 C   0  0
   11.2879  -16.9294    0.0000 C   0  0
    7.0155  -16.9605    0.0000 C   0  0
    6.2983  -15.7501    0.0000 C   0  0
   11.9638  -16.4846    0.0000 C   0  0
   11.3224  -17.7398    0.0000 C   0  0  2  0  0  0
    8.5293  -17.7777    0.0000 C   0  0
    6.3086  -16.5639    0.0000 C   0  0
   12.6879  -16.8467    0.0000 C   0  0
   10.6259  -18.1398    0.0000 C   0  0
   12.0534  -18.1053    0.0000 N   0  0
    9.2224  -17.3570    0.0000 C   0  0
    8.5500  -18.5846    0.0000 C   0  0
    5.6155  -16.9777    0.0000 O   0  0
   12.7224  -17.6536    0.0000 C   0  0
    9.9293  -17.7398    0.0000 C   0  0
   12.1052  -18.9122    0.0000 C   0  0
    9.2603  -18.9708    0.0000 C   0  0
    7.8741  -19.0294    0.0000 O   0  0
    5.6224  -17.7846    0.0000 C   0  0
    9.9500  -18.5467    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 15 21  1  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  2  0
 27 31  1  0
 28 32  1  1
 28 33  1  0
 29 34  1  0
 29 35  2  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 35 40  1  0
 35 41  1  0
 36 42  1  0
 38 43  1  0
  7 11  2  0
 10 14  1  0
 13 18  1  0
 24 27  2  0
 26 30  1  0
 33 37  1  0
 34 38  2  0
 40 43  2  0
M  END
> <Source_Id>
C09667

> <Synonyms>
Tiliacorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tiliacorine

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(c4)c5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5O

> <MMDid>
6667

> <Molecular_Formula>
C36H36N2O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.262423

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   -2.6069    1.3069    0.0000 C   0  0  2  0  0  0
   -1.8862    0.8897    0.0000 C   0  0  1  0  0  0
   -2.1966    2.0276    0.0000 C   0  0
   -3.0276    2.0172    0.0000 O   0  0
   -3.3207    0.8897    0.0000 C   0  0
   -1.1759    1.3069    0.0000 C   0  0  2  0  0  0
   -1.8862    0.0586    0.0000 C   0  0  1  0  0  0
   -3.3207    0.0586    0.0000 C   0  0
   -0.4586    0.8931    0.0000 C   0  0  2  0  0  0
   -0.4655    1.7207    0.0000 O   0  0
   -1.1793    2.1345    0.0000 C   0  0
   -2.6034   -0.3517    0.0000 C   0  0  1  0  0  0
   -1.1690   -0.3517    0.0000 O   0  0
    0.2586    1.3103    0.0000 C   0  0
   -2.6034   -1.1828    0.0000 O   0  0
   -0.4517    0.0690    0.0000 C   0  0
    0.9759    0.8966    0.0000 C   0  0
   -1.8862   -1.5897    0.0000 C   0  0
    1.6931    1.3138    0.0000 C   0  0
   -1.1690   -1.1724    0.0000 C   0  0
   -1.8828   -2.4207    0.0000 O   0  0
    2.4103    0.9000    0.0000 C   0  0
    1.6897    2.1448    0.0000 C   0  0
   -0.4517   -1.5862    0.0000 C   0  0
    0.2621   -1.1690    0.0000 C   0  0
    0.9793   -1.5828    0.0000 C   0  0
    1.6965   -1.1655    0.0000 C   0  0
    2.4138   -1.5793    0.0000 C   0  0
    3.1241   -1.1621    0.0000 C   0  0
    3.8414   -1.5724    0.0000 C   0  0
    4.5586   -1.1552    0.0000 C   0  0
    5.2759   -1.5690    0.0000 O   0  0
    4.5586   -0.3276    0.0000 O   0  0
  2  1  1  1
  1  3  1  6
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  1
  6 11  1  6
  7 12  1  0
  7 13  1  6
  9 14  1  6
 12 15  1  6
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  3  4  1  0
  8 12  1  0
  9 10  1  1
M  END
> <Source_Id>
C09668

> <Synonyms>
Fumagillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fumagillin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]3(C)O[C@@H]3CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
6668

> <Molecular_Formula>
C26H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.230455

$$$$

  SciTegic01210910582D

 42 49  0  0  1  0            999 V2000
    8.5496   -8.2906    0.0000 C   0  0
    9.2315   -8.6850    0.0000 C   0  0
    8.5530   -7.5095    0.0000 C   0  0
    7.8746   -8.6850    0.0000 C   0  0  2  0  0  0
    9.9141   -8.2906    0.0000 C   0  0
    9.2280   -9.4696    0.0000 O   0  0
    9.2315   -7.1151    0.0000 C   0  0
    7.8815   -7.1116    0.0000 C   0  0
    7.8711   -9.4662    0.0000 C   0  0
    7.1961   -8.2837    0.0000 N   0  0
    9.9141   -7.5095    0.0000 C   0  0
   10.5960   -8.6885    0.0000 O   0  0
    9.9072   -9.8675    0.0000 C   0  0
    7.2092   -7.5095    0.0000 C   0  0
    7.1892   -9.8537    0.0000 C   0  0
   10.5926   -7.1151    0.0000 O   0  0
   10.5684   -9.4428    0.0000 C   0  0
    9.9444  -10.6522    0.0000 C   0  0
    7.2030  -10.6349    0.0000 C   0  0
    6.5031   -9.4662    0.0000 C   0  0
   11.2710   -7.5026    0.0000 C   0  0
   11.2710   -9.8027    0.0000 C   0  0
   10.6504  -11.0086    0.0000 C   0  0
    6.5238  -11.0397    0.0000 C   0  0
    5.8316   -9.8709    0.0000 C   0  0
   11.3055  -10.5804    0.0000 C   0  0
   10.6849  -11.7940    0.0000 C   0  0  2  0  0  0
    7.9876  -11.8277    0.0000 C   0  0
    5.8419  -10.6556    0.0000 C   0  0
   12.0046  -10.9300    0.0000 C   0  0
   10.0134  -12.1773    0.0000 C   0  0
   11.3909  -12.1470    0.0000 N   0  0
    8.6557  -11.4237    0.0000 C   0  0
    8.0083  -12.6096    0.0000 C   0  0
    5.1738  -11.0569    0.0000 O   0  0
   12.0391  -11.7078    0.0000 C   0  0
    9.3376  -11.7940    0.0000 C   0  0
   11.4427  -12.9247    0.0000 C   0  0
    8.6936  -12.9833    0.0000 C   0  0
    7.3533  -13.0377    0.0000 O   0  0
    9.3583  -12.5717    0.0000 C   0  0
    6.6409  -12.6802    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  2  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 22 26  1  0
 23 27  1  0
 24 29  2  0
 26 30  1  0
 27 31  1  1
 27 32  1  0
 28 33  1  0
 28 34  2  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 34 39  1  0
 34 40  1  0
 37 41  1  0
  7 11  2  0
 10 14  1  0
 13 17  1  0
 23 26  2  0
 25 29  1  0
 32 36  1  0
 33 37  2  0
 39 41  2  0
 28 35  1  0
 40 42  1  0
M  END
> <Source_Id>
C09669

> <Synonyms>
Trilobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trilobine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN[C@@H](Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34

> <MMDid>
6669

> <Molecular_Formula>
C35H34N2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.246773

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   17.5750  -13.1453    0.0000 C   0  0
   18.2957  -12.7315    0.0000 C   0  0
   17.5784  -13.9728    0.0000 C   0  0
   16.8578  -12.7315    0.0000 C   0  0
   19.0129  -13.1453    0.0000 C   0  0  1  0  0  0
   18.2991  -11.8970    0.0000 C   0  0
   18.2922  -14.3866    0.0000 C   0  0
   16.8681  -14.3832    0.0000 C   0  0
   16.8578  -11.9004    0.0000 C   0  0
   16.0681  -12.9901    0.0000 O   0  0
   19.0129  -13.9728    0.0000 C   0  0
   19.7405  -12.7349    0.0000 N   0  0
   17.5784  -11.4797    0.0000 C   0  0
   19.0233  -11.4832    0.0000 C   0  0
   18.2922  -15.2108    0.0000 C   0  0
   16.8647  -15.2073    0.0000 C   0  0
   16.0681  -11.6487    0.0000 O   0  0
   15.5819  -12.3177    0.0000 C   0  0
   19.7440  -11.9039    0.0000 C   0  0
   17.5750  -15.6211    0.0000 C   0  0
   17.5750  -16.4487    0.0000 O   0  0
   16.8605  -16.8612    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  6
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 15 20  2  0
 20 21  1  0
  7 11  1  0
  9 13  1  0
 14 19  1  0
 16 20  1  0
 17 18  1  0
 21 22  1  0
M  END
> <Source_Id>
C09670

> <Synonyms>
Xylopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xylopine

> <Canonical_Smiles>
COc1ccc2c(C[C@H]3NCCc4cc5OCOc5c2c34)c1

> <MMDid>
6670

> <Molecular_Formula>
C18H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.120844

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    5.3461   -8.2681    0.0000 C   0  0  1  0  0  0
    4.6427   -7.8509    0.0000 C   0  0
    6.0634   -7.8509    0.0000 N   0  0
    5.3392   -9.0888    0.0000 C   0  0
    4.6289   -7.0164    0.0000 C   0  0
    3.9289   -8.2543    0.0000 C   0  0
    6.7668   -8.2578    0.0000 C   0  0
    6.0668   -7.0233    0.0000 C   0  0
    6.0565   -9.4991    0.0000 C   0  0
    3.9151   -6.6060    0.0000 C   0  0
    5.3496   -6.6060    0.0000 C   0  0
    3.1944   -7.8474    0.0000 C   0  0
    6.7703   -9.0888    0.0000 C   0  0
    6.0530  -10.3302    0.0000 C   0  0
    3.1944   -7.0164    0.0000 C   0  0
    2.4841   -8.2681    0.0000 O   0  0
    7.4909   -9.4957    0.0000 C   0  0
    6.7668  -10.7509    0.0000 C   0  0
    2.4806   -6.5991    0.0000 O   0  0
    1.7634   -7.8578    0.0000 C   0  0
    7.4875  -10.3371    0.0000 C   0  0
    6.7634  -11.5716    0.0000 O   0  0
    1.7634   -7.0095    0.0000 C   0  0
    8.1978  -10.7509    0.0000 O   0  0
    8.9151  -10.3302    0.0000 C   0  0
    7.4762  -11.9871    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  1  0
 21 24  1  0
 24 25  1  0
  8 11  1  0
  9 13  2  0
 12 15  1  0
 18 21  1  0
 22 26  1  0
M  END
> <Source_Id>
C09671

> <Synonyms>
Xylopinine
 Norcoralydine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xylopinine

> <Canonical_Smiles>
COc1cc2C[C@@H]3N(CCc4cc(OC)c(OC)cc34)Cc2cc1OC

> <MMDid>
6671

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.9483   -0.1793    0.0000 C   0  0
    1.0759    0.6448    0.0000 C   0  0
    0.2276   -0.5931    0.0000 C   0  0
    1.6310   -0.6448    0.0000 C   0  0
    0.5138    1.2586    0.0000 C   0  0
   -0.5483   -0.2828    0.0000 C   0  0
    1.5655   -1.4690    0.0000 C   0  0
    2.3759   -0.2897    0.0000 C   0  0
   -0.3138    1.1966    0.0000 C   0  0
   -1.2241   -0.7552    0.0000 C   0  0
   -0.7862    0.5103    0.0000 C   0  0
   -0.7241    1.9103    0.0000 C   0  0
   -1.8828   -0.2552    0.0000 C   0  0
   -1.2414   -1.5793    0.0000 C   0  0
   -1.6138    0.5241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 13 15  1  0
M  END
> <Source_Id>
C09672
LMPR0103090007

> <Synonyms>
Germacrene B
LMPR0103090007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Germacrene B

> <Canonical_Smiles>
CC(=C1CC\C(=C\CC\C(=C\C1)\C)\C)C

> <MMDid>
6672

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   15.9621  -14.6276    0.0000 C   0  0  2  0  0  0
   15.9655  -13.8000    0.0000 C   0  0
   15.2517  -15.0414    0.0000 C   0  0  1  0  0  0
   16.6793  -15.0448    0.0000 C   0  0
   15.2517  -13.3828    0.0000 C   0  0
   16.6862  -13.3862    0.0000 C   0  0
   14.5310  -14.6276    0.0000 C   0  0  2  0  0  0
   15.2552  -15.8690    0.0000 C   0  0
   17.3966  -14.6345    0.0000 C   0  0  1  0  0  0
   14.5310  -13.8000    0.0000 C   0  0
   17.4000  -13.8034    0.0000 C   0  0
   13.8138  -15.0414    0.0000 O   0  0
   18.1138  -15.0483    0.0000 C   0  0
   13.8138  -13.3828    0.0000 O   0  0
   18.8345  -14.6414    0.0000 C   0  0
   18.1103  -15.8793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  9 13  1  1
 10 14  2  0
 13 15  2  0
 13 16  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09673

> <Synonyms>
Glutinosone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glutinosone

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)C(=O)C=C2CC[C@H](C[C@@H]12)C(=C)C

> <MMDid>
6673

> <Molecular_Formula>
C14H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.14633

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -0.7828   -0.0483    0.0000 C   0  0  1  0  0  0
   -1.5000    0.3621    0.0000 C   0  0  2  0  0  0
   -0.0690    0.3621    0.0000 C   0  0  2  0  0  0
   -0.7828   -0.8793    0.0000 C   0  0  1  0  0  0
   -0.7897    0.7793    0.0000 O   0  0
   -1.0897    1.0828    0.0000 C   0  0
   -1.9207    1.0759    0.0000 O   0  0
   -2.2172   -0.0483    0.0000 C   0  0
    0.6483   -0.0483    0.0000 C   0  0  2  0  0  0
    0.6448    0.7793    0.0000 O   0  0
   -0.0724    1.1931    0.0000 C   0  0
   -1.4966   -1.2966    0.0000 C   0  0
   -0.0621   -1.2931    0.0000 O   0  0
   -2.2172   -0.8793    0.0000 C   0  0
    1.3655    0.3655    0.0000 C   0  0
   -1.4966   -2.1241    0.0000 O   0  0
    0.6552   -0.8793    0.0000 C   0  0
    2.0793   -0.0414    0.0000 C   0  0
    2.7931    0.3724    0.0000 C   0  0
    3.5103   -0.0379    0.0000 C   0  0
    2.7931    1.2000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  6
  2  7  1  1
  2  8  1  0
  3  9  1  0
  3 10  1  1
  3 11  1  6
  4 12  1  0
  4 13  1  6
  8 14  1  0
  9 15  1  6
 12 16  2  0
 13 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
  6  7  1  0
  9 10  1  1
 12 14  1  0
M  END
> <Source_Id>
C09674

> <Synonyms>
Graphinone
 Ovalicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Graphinone

> <Canonical_Smiles>
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]3(C)O[C@@H]3CC=C(C)C

> <MMDid>
6674

> <Molecular_Formula>
C16H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.162375

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   30.8700  -19.1800    0.0000 C   0  0
   30.0300  -18.0600    0.0000 C   0  0
   30.3800  -16.7300    0.0000 C   0  0
   31.6400  -16.1000    0.0000 C   0  0
   32.2700  -19.1800    0.0000 C   0  0
   32.8300  -16.7300    0.0000 C   0  0
   33.1100  -18.1300    0.0000 C   0  0
   29.1900  -15.9600    0.0000 C   0  0
   28.1400  -16.8700    0.0000 C   0  0
   28.6300  -18.0600    0.0000 C   0  0
   30.1700  -20.4400    0.0000 C   0  0
   29.1900  -14.5600    0.0000 C   0  0
   34.0200  -15.8900    0.0000 C   0  0
   35.2100  -16.5900    0.0000 C   0  0
   34.0200  -14.4900    0.0000 C   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
  1 11  1  0
  8 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C09675
D01037

> <Synonyms>
Guaiazulene
 1,4-Dimethyl-7-isopropylazulene
1,4-Dimethyl-7-isopropylazulene (JAN)
 Guaiazulene
 Azunol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Guaiazulene

> <Canonical_Smiles>
CC(C)c1ccc(C)c2ccc(C)c2c1

> <MMDid>
6675

> <Molecular_Formula>
C15H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.14085

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
    1.4966   -0.5448    0.0000 C   0  0
    0.8069   -0.0931    0.0000 C   0  0  1  0  0  0
    1.4552   -1.3690    0.0000 C   0  0
    2.2345   -0.1690    0.0000 C   0  0
    2.2103   -0.9552    0.0000 O   0  0
    0.0931   -0.5241    0.0000 C   0  0
    0.9138    0.7310    0.0000 C   0  0
   -0.6862   -0.2345    0.0000 C   0  0
    0.3379    1.3310    0.0000 C   0  0
   -1.3586   -0.7172    0.0000 C   0  0  2  0  0  0
   -0.9414    0.5517    0.0000 C   0  0
   -0.4862    1.2483    0.0000 C   0  0  1  0  0  0
   -2.0241   -0.2276    0.0000 C   0  0
   -1.3655   -1.5414    0.0000 C   0  0
   -1.7690    0.5552    0.0000 C   0  0
   -0.9138    1.9552    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  1  0
 12 16  1  1
 11 12  1  0
 13 15  1  0
M  END
> <Source_Id>
C09676

> <Synonyms>
Guaiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guaiol

> <Canonical_Smiles>
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O

> <MMDid>
6676

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   16.3974  -14.1378    0.0000 C   0  0
   16.7583  -13.4533    0.0000 C   0  0
   17.2250  -14.1378    0.0000 C   0  0
   15.5328  -14.1794    0.0000 C   0  0
   16.7836  -14.5378    0.0000 C   0  0
   17.5802  -14.7482    0.0000 C   0  0
   17.9422  -13.7206    0.0000 C   0  0
   15.3497  -15.0904    0.0000 C   0  0
   14.6836  -14.5482    0.0000 C   0  0
   15.8770  -14.5206    0.0000 C   0  0
   17.1059  -15.2987    0.0000 C   0  0
   18.2388  -15.2516    0.0000 C   0  0
   18.6595  -14.1344    0.0000 O   0  0
   13.9664  -14.1275    0.0000 C   0  0
   14.6767  -15.3792    0.0000 C   0  0
   17.4708  -13.0333    0.0000 C   0  0
   17.4634  -12.2084    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
  9 15  1  0
  5  6  1  0
  8 10  1  0
  1  2  1  0
  2 16  1  0
  1  3  1  0
 16 17  2  0
M  END
> <Source_Id>
C09677

> <Synonyms>
Helminthosporal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helminthosporal

> <Canonical_Smiles>
CC(C)C1CCC2(C)C(C=O)C1C(=C2C)C=O

> <MMDid>
6677

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   16.3974  -14.5544    0.0000 C   0  0
   16.7583  -13.8699    0.0000 C   0  0
   17.2250  -14.5544    0.0000 C   0  0
   15.5328  -14.5961    0.0000 C   0  0
   16.7836  -14.9544    0.0000 C   0  0
   17.5802  -15.1648    0.0000 C   0  0
   17.9422  -14.1372    0.0000 C   0  0
   15.3497  -15.5070    0.0000 C   0  0
   14.6836  -14.9648    0.0000 C   0  0
   15.8770  -14.9372    0.0000 C   0  0
   17.1059  -15.7154    0.0000 C   0  0
   18.2388  -15.6682    0.0000 C   0  0
   18.6595  -14.5510    0.0000 O   0  0
   13.9664  -14.5441    0.0000 C   0  0
   14.6767  -15.7958    0.0000 C   0  0
   17.4708  -13.4500    0.0000 C   0  0
   17.4634  -12.6250    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
  9 15  1  0
  5  6  1  0
  8 10  1  0
  1  2  1  0
  2 16  1  0
  1  3  1  0
 16 17  1  0
M  END
> <Source_Id>
C09678

> <Synonyms>
Helminthosporol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helminthosporol

> <Canonical_Smiles>
CC(C)C1CCC2(C)C(CO)C1C(=C2C)C=O

> <MMDid>
6678

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910582D

 61 66  0  0  1  0            999 V2000
   13.5685   -7.0530    0.0000 C   0  0  1  0  0  0
   13.8211   -6.2855    0.0000 C   0  0  1  0  0  0
   13.1642   -5.8030    0.0000 O   0  0
   12.5034   -6.2855    0.0000 C   0  0  2  0  0  0
   12.7518   -7.0530    0.0000 C   0  0  2  0  0  0
   10.0458   -3.6667    0.0000 C   0  0  1  0  0  0
   10.2985   -2.8826    0.0000 C   0  0  1  0  0  0
    9.6416   -2.4084    0.0000 O   0  0
    8.9808   -2.8826    0.0000 C   0  0  2  0  0  0
    9.2375   -3.6667    0.0000 C   0  0  2  0  0  0
   10.5258   -4.3180    0.0000 O   0  0
    8.7574   -4.3180    0.0000 O   0  0
    8.2250   -3.2120    0.0000 C   0  0  2  0  0  0
    7.5065   -2.8136    0.0000 O   0  0
    8.2400   -4.0342    0.0000 C   0  0
    7.5813   -4.5320    0.0000 O   0  0
   11.0459   -2.5537    0.0000 O   0  0
   15.3584   -2.7125    0.0000 C   0  0  2  0  0  0
   15.3584   -3.5291    0.0000 C   0  0
   16.0745   -3.9292    0.0000 C   0  0
   16.0745   -2.3041    0.0000 C   0  0
   16.7699   -2.7125    0.0000 C   0  0  2  0  0  0
   16.7705   -3.5291    0.0000 C   0  0
   17.4707   -3.9322    0.0000 C   0  0
   18.1744   -3.5311    0.0000 C   0  0
   18.1779   -2.7186    0.0000 C   0  0
   17.4778   -2.3072    0.0000 C   0  0
   16.0723   -4.7458    0.0000 C   0  0
   16.7700   -1.9336    0.0000 C   0  0
   14.5815   -2.1871    0.0000 O   0  0
   13.6019   -3.4100    0.0000 C   0  0  1  0  0  0
   13.8587   -2.6342    0.0000 C   0  0  1  0  0  0
   13.1978   -2.1600    0.0000 O   0  0
   12.5327   -2.6342    0.0000 C   0  0  2  0  0  0
   12.7894   -3.4100    0.0000 C   0  0  2  0  0  0
   12.3135   -4.0738    0.0000 O   0  0
   14.0819   -4.0739    0.0000 O   0  0
   18.8746   -3.9425    0.0000 C   0  0
   18.8711   -5.1175    0.0000 C   0  0
   19.5867   -3.5413    0.0000 C   0  0
   18.0423   -5.5935    0.0000 O   0  0
   11.7852   -2.9762    0.0000 C   0  0  1  0  0  0
   11.7851   -3.8023    0.0000 C   0  0
   11.2188   -4.2487    0.0000 O   0  0
   17.0083   -6.6167    0.0000 C   0  0  1  0  0  0
   17.2693   -5.8450    0.0000 C   0  0  1  0  0  0
   16.6083   -5.3667    0.0000 O   0  0
   15.9475   -5.8450    0.0000 C   0  0  2  0  0  0
   16.2000   -6.6167    0.0000 C   0  0  2  0  0  0
   17.4882   -7.2806    0.0000 O   0  0
   15.7241   -7.2805    0.0000 O   0  0
   15.2291   -6.2745    0.0000 C   0  0  2  0  0  0
   14.5198   -5.8717    0.0000 O   0  0
   15.2314   -7.0912    0.0000 C   0  0
   14.5325   -7.5092    0.0000 O   0  0
   14.0484   -7.7127    0.0000 O   0  0
   12.2718   -7.7126    0.0000 O   0  0
   11.7309   -6.5733    0.0000 C   0  0  2  0  0  0
   11.0062   -6.2014    0.0000 O   0  0
   11.7302   -7.3986    0.0000 C   0  0
   11.0417   -7.8525    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
  7 17  1  1
 31 32  1  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 31  1  0
  7  8  1  0
 35 36  1  1
  9  8  1  6
 31 37  1  6
 32 30  1  1
  9 10  1  0
 25 38  1  0
 10  6  1  0
 38 39  1  0
 18 19  1  0
 38 40  2  0
 19 20  1  0
 39 41  1  0
 20 23  2  0
 34 42  1  0
 42 17  1  0
 22 21  1  0
 42 43  1  1
 21 18  1  0
 43 44  1  0
  5  1  1  0
  6 11  1  6
 10 12  1  1
  1  2  1  0
 45 46  1  0
 46 47  1  0
 48 47  1  6
 48 49  1  0
 49 45  1  0
 46 41  1  1
  9 13  1  0
 45 50  1  6
 22 23  1  0
 49 51  1  1
 23 24  1  0
 48 52  1  0
 24 25  1  0
 52 53  1  0
 25 26  1  0
 52 54  1  1
 26 27  1  0
 54 55  1  0
  2 53  1  1
 27 22  1  0
  1 56  1  6
  2  3  1  0
  5 57  1  1
 20 28  1  0
  4 58  1  0
 13 14  1  0
 58 59  1  0
 22 29  1  6
 58 60  1  1
  4  3  1  6
 60 61  1  0
 18 30  1  1
 13 15  1  1
  4  5  1  0
M  END
> <Source_Id>
C09679

> <Synonyms>
Helminthosporoside A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Helminthosporoside A

> <Canonical_Smiles>
CC1=C2CC(CC[C@]2(C)C[C@@H](C1)O[C@@H]3O[C@@H]([C@@H](CO)O[C@@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=C)CO[C@@H]5O[C@@H]([C@@H](CO)O[C@@H]6O[C@@H]([C@H](O)CO)[C@H](O)[C@H]6O)[C@H](O)[C
@H]5O

> <MMDid>
6679

> <Molecular_Formula>
C39H64O22

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.38893

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -0.3034   -0.3483    0.0000 C   0  0
   -0.3034    0.4828    0.0000 C   0  0
    0.4172   -0.7655    0.0000 C   0  0
   -1.0207   -0.7655    0.0000 C   0  0
    0.4172    0.8931    0.0000 C   0  0
   -1.0207    0.8931    0.0000 C   0  0
    1.1345   -0.3483    0.0000 C   0  0
    0.4172   -1.5931    0.0000 C   0  0
   -1.7414   -0.3483    0.0000 C   0  0
    1.1345    0.4828    0.0000 C   0  0
    0.4172    1.7241    0.0000 C   0  0
   -1.7414    0.4828    0.0000 C   0  0
   -1.0207    1.7241    0.0000 O   0  0
    1.8517   -0.7655    0.0000 O   0  0
   -0.3000   -2.0069    0.0000 C   0  0
    1.1379   -2.0069    0.0000 C   0  0
   -2.4586   -0.7655    0.0000 C   0  0
    1.8517    0.8931    0.0000 O   0  0
    1.1379    2.1379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C09680
LMPR0103330004

> <Synonyms>
Hemigossypol
LMPR0103330004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hemigossypol

> <Canonical_Smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)cc(C)cc12

> <MMDid>
6680

> <Molecular_Formula>
C15H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.10486

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
    0.7552   -0.1345    0.0000 C   0  0  1  0  0  0
    0.0379    0.2828    0.0000 C   0  0  1  0  0  0
    1.4759    0.2828    0.0000 C   0  0
    0.7552   -0.9655    0.0000 C   0  0
   -0.6724   -0.1345    0.0000 C   0  0
    0.4517    1.0035    0.0000 C   0  0
   -0.3759    1.0035    0.0000 O   0  0
    2.1931   -0.1345    0.0000 C   0  0
    1.4759    1.1103    0.0000 O   0  0
    1.4759   -1.3759    0.0000 C   0  0
   -1.3897    0.2828    0.0000 C   0  0
    2.1931   -0.9655    0.0000 C   0  0
   -2.1069   -0.1345    0.0000 C   0  0
    2.9103   -1.3759    0.0000 C   0  0
   -2.8241    0.2828    0.0000 C   0  0
   -3.5379   -0.1345    0.0000 C   0  0
   -2.8241    1.1103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  8 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 10 12  1  0
M  END
> <Source_Id>
C09681

> <Synonyms>
Hernandulcin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hernandulcin

> <Canonical_Smiles>
CC(=CCC[C@](C)(O)[C@@H]1CCC(=CC1=O)C)C

> <MMDid>
6681

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.1345    0.4621    0.0000 C   0  0  2  0  0  0
   -0.1379   -0.3621    0.0000 C   0  0  2  0  0  0
    0.5138    0.9828    0.0000 C   0  0  2  0  0  0
   -0.8483    0.8759    0.0000 C   0  0
   -0.8483   -0.7759    0.0000 C   0  0
    0.5138   -0.8793    0.0000 C   0  0
    1.3207    0.8000    0.0000 C   0  0
    0.9207    1.7000    0.0000 C   0  0
    0.0931    1.7000    0.0000 O   0  0
   -1.5655    0.4621    0.0000 C   0  0
   -1.5655   -0.3621    0.0000 C   0  0
    1.3207   -0.6931    0.0000 C   0  0
    0.9207   -1.5931    0.0000 C   0  0
    0.0931   -1.5931    0.0000 C   0  0
    1.6793    0.0552    0.0000 C   0  0
   -2.2793   -0.7759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  3  9  1  6
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  1  0
 10 11  1  0
 12 15  1  0
M  END
> <Source_Id>
C09682

> <Synonyms>
Himachalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Himachalol

> <Canonical_Smiles>
CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C

> <MMDid>
6682

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    0.9897   -0.7310    0.0000 C   0  0  1  0  0  0
    0.7276    0.0552    0.0000 C   0  0  2  0  0  0
    1.8172   -0.7207    0.0000 C   0  0  2  0  0  0
    1.3931   -1.4379    0.0000 O   0  0
    0.3207   -1.2207    0.0000 C   0  0
   -0.0966    0.0552    0.0000 C   0  0  1  0  0  0
    1.3897    0.5448    0.0000 C   0  0
    0.5103    0.8552    0.0000 C   0  0
    2.0621    0.0690    0.0000 C   0  0  1  0  0  0
   -0.3483   -0.7379    0.0000 C   0  0  2  0  0  0
   -0.7724    0.5414    0.0000 C   0  0
    1.3828    1.3690    0.0000 C   0  0
    2.4690    0.7862    0.0000 O   0  0
   -1.1793   -0.7414    0.0000 C   0  0
   -1.4414    0.0483    0.0000 C   0  0  2  0  0  0
   -2.1586    0.4621    0.0000 C   0  0
   -2.0310   -0.5345    0.0000 C   0  0
   -2.8759    0.0517    0.0000 O   0  0
   -2.1621    1.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
 10  5  1  1
  6 11  1  1
  7 12  2  0
  9 13  1  1
 10 14  1  0
 11 15  1  0
 15 16  1  6
 15 17  1  1
 16 18  1  0
 16 19  2  0
  3  4  1  1
  6 10  1  0
  7  9  1  0
 14 15  1  0
M  END
> <Source_Id>
C09683

> <Synonyms>
Hirsutic acid C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hirsutic acid C

> <Canonical_Smiles>
C[C@@]1(C[C@@H]2C[C@@]34O[C@@H]3[C@H](O)C(=C)[C@@]4(C)[C@@H]2C1)C(=O)O

> <MMDid>
6683

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    2.0773   -2.9672    0.0000 C   0  0
    2.0773   -3.8100    0.0000 C   0  0
    2.6677   -2.3845    0.0000 C   0  0
    1.2268   -2.9707    0.0000 C   0  0
    1.2268   -3.8135    0.0000 C   0  0
    2.6677   -4.4115    0.0000 C   0  0
    3.5105   -2.3845    0.0000 C   0  0
    3.5105   -4.4115    0.0000 C   0  0
    4.1051   -2.9672    0.0000 C   0  0
    4.1051   -3.8100    0.0000 C   0  0
    3.5036   -3.5686    0.0000 C   0  0
    4.9134   -2.7500    0.0000 C   0  0
    2.3485   -5.1722    0.0000 C   0  0
    0.6422   -2.3885    0.0000 C   0  0
    0.4280   -3.2570    0.0000 C   0  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  4  5  1  0
 10 11  1  0
  6 13  1  0
  1  3  2  0
  4 14  1  0
  1  4  1  0
  4 15  1  0
M  END
> <Source_Id>
C09684
LMPR0103110001

> <Synonyms>
Humulene
LMPR0103110001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Humulene

> <Canonical_Smiles>
C\C\1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C

> <MMDid>
6684

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   10.5020  -11.0553    0.0000 C   0  0  2  0  0  0
    9.7888  -10.6393    0.0000 C   0  0  1  0  0  0
   10.4986  -11.8865    0.0000 O   0  0
    9.7922   -9.8151    0.0000 C   0  0  1  0  0  0
    9.0859  -11.0518    0.0000 C   0  0  2  0  0  0
    9.7819  -11.4602    0.0000 C   0  0
   10.9111  -12.5893    0.0000 C   0  0
   10.5089   -9.4068    0.0000 C   0  0
    9.0859   -9.4033    0.0000 C   0  0
    9.7853   -8.9908    0.0000 O   0  0
    8.3651  -10.6393    0.0000 C   0  0
    9.0859  -11.8831    0.0000 C   0  0
   10.4986  -13.3026    0.0000 C   0  0
   11.7353  -12.5893    0.0000 O   0  0
    8.3651   -9.8151    0.0000 C   0  0
   10.9145  -14.0199    0.0000 C   0  0
    9.6742  -13.3060    0.0000 C   0  0
   11.2263   -9.8220    0.0000 C   0  0
   11.2296  -10.6465    0.0000 C   0  0
   12.0116  -10.9000    0.0000 C   0  0
   12.4937  -10.2312    0.0000 C   0  0
   12.0062   -9.5663    0.0000 O   0  0
   12.2782  -11.7044    0.0000 C   0  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  1
  7 13  1  0
  7 14  2  0
  9 15  1  0
 13 16  1  0
 13 17  1  0
 18  8  1  0
 11 15  1  0
  1  2  1  0
  1 19  1  0
  1  3  1  1
  2  4  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
  2  5  1  0
 20 23  1  0
M  END
> <Source_Id>
C09685

> <Synonyms>
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane

> <Canonical_Smiles>
CC(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@]3(O)CCC[C@H](C)[C@@]13C

> <MMDid>
6685

> <Molecular_Formula>
C19H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.19876

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.4000   -0.1724    0.0000 C   0  0
   -0.6448    0.6103    0.0000 C   0  0  2  0  0  0
    0.3724   -0.4690    0.0000 C   0  0  1  0  0  0
   -1.0759   -0.6552    0.0000 C   0  0
   -1.4724    0.6207    0.0000 C   0  0
   -0.1862    1.3000    0.0000 C   0  0  2  0  0  0
    1.0862   -0.0517    0.0000 C   0  0  1  0  0  0
    0.4379   -1.2931    0.0000 O   0  0
   -1.7379   -0.1621    0.0000 C   0  0
   -1.0793   -1.4793    0.0000 C   0  0
    0.6379    1.3690    0.0000 C   0  0
   -0.6034    2.0103    0.0000 C   0  0
    1.2000    0.7690    0.0000 C   0  0
    1.7690   -0.5103    0.0000 C   0  0
   -2.5241   -0.4103    0.0000 O   0  0
    1.7172   -1.3345    0.0000 C   0  0
    2.5103   -0.1448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  7 14  1  1
  9 15  2  0
 14 16  1  0
 14 17  2  0
  5  9  1  0
 11 13  1  0
M  END
> <Source_Id>
C09686

> <Synonyms>
Hydroxyisopatchoulenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxyisopatchoulenone

> <Canonical_Smiles>
C[C@H]1CC[C@H]([C@@H](O)C2=C(C)C(=O)C[C@H]12)C(=C)C

> <MMDid>
6686

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    8.9659   -7.6260    0.0000 C   0  0
    9.6591   -8.0225    0.0000 C   0  0
    8.9659   -6.8260    0.0000 C   0  0  1  0  0  0
    8.1935   -7.8329    0.0000 C   0  0
    8.7591   -8.3949    0.0000 C   0  0
    9.6591   -8.8225    0.0000 C   0  0
    9.6591   -6.4329    0.0000 C   0  0
    8.2763   -6.4329    0.0000 C   0  0
    8.9625   -6.0329    0.0000 O   0  0
    9.6591   -5.6363    0.0000 O   0  0
   10.3453   -6.8260    0.0000 C   0  0
   10.3469   -7.6275    0.0000 C   0  0
   11.1098   -7.8736    0.0000 C   0  0  2  0  0  0
   11.5794   -7.2242    0.0000 C   0  0
   11.1070   -6.5768    0.0000 C   0  0
   11.3664   -8.6577    0.0000 O   0  0
   12.1625   -7.8042    0.0000 C   0  0
   12.1625   -6.6333    0.0000 C   0  0
  3  8  1  6
  3  9  1  1
  7 10  2  0
  4  5  1  0
  7 11  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  2 12  2  0
 13 16  1  6
  2  6  1  0
 14 17  1  0
  3  7  1  0
 14 18  1  0
M  END
> <Source_Id>
C09687

> <Synonyms>
Illudin M

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Illudin M

> <Canonical_Smiles>
CC1=C2[C@@H](O)C(C)(C)C=C2C(=O)[C@](C)(O)C13CC3

> <MMDid>
6687

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   14.0034  -15.4594    0.0000 C   0  0
   14.7174  -15.8684    0.0000 C   0  0
   14.0034  -14.6344    0.0000 C   0  0  1  0  0  0
   13.2060  -15.6746    0.0000 C   0  0
   13.7924  -16.2533    0.0000 C   0  0
   14.7174  -16.6934    0.0000 C   0  0
   14.7174  -14.2288    0.0000 C   0  0
   13.2929  -14.2288    0.0000 C   0  0
   14.0000  -13.8163    0.0000 O   0  0
   14.7174  -13.4072    0.0000 O   0  0
   15.4244  -14.6344    0.0000 C   0  0
   15.4261  -15.4609    0.0000 C   0  0
   16.2139  -15.7153    0.0000 C   0  0  2  0  0  0
   16.7002  -15.0451    0.0000 C   0  0  1  0  0  0
   16.2112  -14.3767    0.0000 C   0  0
   16.4789  -16.5244    0.0000 O   0  0
   17.3000  -15.6416    0.0000 C   0  0
   17.3000  -14.4375    0.0000 C   0  0
   18.1213  -15.4219    0.0000 O   0  0
  3  9  1  1
  7 10  2  0
  4  5  1  0
  7 11  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  2 12  2  0
 13 16  1  6
  2  6  1  0
 14 17  1  1
  3  7  1  0
 14 18  1  6
  3  8  1  6
 17 19  1  0
M  END
> <Source_Id>
C09688

> <Synonyms>
Illudin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Illudin S

> <Canonical_Smiles>
CC1=C2[C@@H](O)[C@](C)(CO)C=C2C(=O)[C@](C)(O)C13CC3

> <MMDid>
6688

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    9.5851   -9.1496    0.0000 C   0  0  2  0  0  0
   10.2424   -8.6565    0.0000 C   0  0
    8.9196   -8.6637    0.0000 O   0  0
    9.3294   -9.9352    0.0000 C   0  0
   11.0667   -8.6859    0.0000 C   0  0
   10.0174   -7.8624    0.0000 C   0  0
    8.2523   -9.1446    0.0000 C   0  0  1  0  0  0
    8.5040   -9.9300    0.0000 C   0  0
   11.3472   -7.9135    0.0000 C   0  0
   10.7001   -7.4010    0.0000 O   0  0
    7.5384   -9.5585    0.0000 C   0  0
    8.0487   -8.3413    0.0000 C   0  0
    6.8246   -9.1482    0.0000 C   0  0
    6.1073   -9.5654    0.0000 C   0  0
    6.8246   -8.3171    0.0000 O   0  0
    5.3935   -9.1516    0.0000 C   0  0
    4.6763   -9.5689    0.0000 C   0  0
    5.3901   -8.3206    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  1
  7 12  1  6
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  7  8  1  0
  9 10  1  0
M  END
> <Source_Id>
C09689

> <Synonyms>
Ipomoeamarone
 (+)-Ngaione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ipomoeamarone

> <Canonical_Smiles>
CC(C)CC(=O)C[C@]1(C)CC[C@@H](O1)c2cocc2

> <MMDid>
6689

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   11.8288  -14.0933    0.0000 C   0  0  2  0  0  0
   11.1115  -13.6761    0.0000 C   0  0
   11.8288  -14.9209    0.0000 C   0  0
   10.3908  -14.0933    0.0000 C   0  0  1  0  0  0
   11.5150  -12.9554    0.0000 C   0  0
   10.6874  -12.9554    0.0000 C   0  0
   11.1115  -15.3347    0.0000 C   0  0
   12.5460  -15.3347    0.0000 C   0  0
   10.3908  -14.9209    0.0000 C   0  0
    9.6761  -13.6812    0.0000 C   0  0
   12.5391  -13.6761    0.0000 C   0  0
   13.2564  -14.0864    0.0000 C   0  0
   13.9702  -13.6726    0.0000 C   0  0
   13.9667  -12.8416    0.0000 C   0  0
   14.6874  -14.0830    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  7  9  1  0
  4 10  1  1
  1 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C09690

> <Synonyms>
alpha-Irone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Irone

> <Canonical_Smiles>
C[C@@H]1CC=C(C)[C@H](\C=C\C(=O)C)C1(C)C

> <MMDid>
6690

> <Molecular_Formula>
C14H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.167065

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   14.9310  -13.1207    0.0000 C   0  0
   14.9310  -13.9635    0.0000 C   0  0
   14.3227  -12.5193    0.0000 C   0  0
   14.1089  -13.3345    0.0000 C   0  0
   16.3208  -12.4694    0.0000 C   0  0
   17.1538  -12.3314    0.0000 C   0  0
   17.8745  -12.7543    0.0000 C   0  0
   15.7806  -13.1130    0.0000 C   0  0  2  0  0  0
   15.7773  -13.9600    0.0000 C   0  0  1  0  0  0
   16.3090  -14.6013    0.0000 C   0  0
   17.1352  -14.7504    0.0000 C   0  0
   18.1557  -13.5475    0.0000 C   0  0
   17.8601  -14.3367    0.0000 C   0  0
   15.8897  -15.3226    0.0000 C   0  0
   18.5194  -12.2212    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  2  1  0
  5  6  1  0
  6  7  1  0
  8  5  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12  7  2  0
 12 13  1  0
 13 11  1  0
  8  1  1  0
 10 14  2  0
  9  2  1  1
  7 15  1  0
M  END
> <Source_Id>
C09691
LMPR0103120002

> <Synonyms>
Isocaryophyllene
LMPR0103120002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isocaryophyllene

> <Canonical_Smiles>
C\C\1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1

> <MMDid>
6691

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    4.0022  -12.4102    0.0000 C   0  0  1  0  0  0
    4.7195  -12.8227    0.0000 C   0  0  1  0  0  0
    4.0091  -13.2387    0.0000 C   0  0
    4.0022  -11.5852    0.0000 C   0  0
    3.2875  -12.8227    0.0000 C   0  0
    4.9272  -13.6202    0.0000 C   0  0
    4.7195  -11.1727    0.0000 C   0  0
    3.2875  -11.1727    0.0000 C   0  0
    2.5736  -12.4102    0.0000 O   0  0
    2.5736  -11.5783    0.0000 O   0  0
    5.4266  -11.5852    0.0000 C   0  0  1  0  0  0
    5.4306  -12.4118    0.0000 C   0  0  2  0  0  0
    6.2193  -12.6639    0.0000 C   0  0
    6.6995  -11.9922    0.0000 C   0  0
    6.2126  -11.3252    0.0000 C   0  0
    7.4287  -11.6713    0.0000 C   0  0
    7.3412  -12.6589    0.0000 C   0  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
  2  3  1  0
 11  7  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 11  1  0
  2 12  1  0
 14 16  1  0
  2  6  1  6
 14 17  1  0
M  END
> <Source_Id>
C09692

> <Synonyms>
Isovelleral

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isovelleral

> <Canonical_Smiles>
CC1(C)C[C@H]2C=C(C=O)[C@@]3(C[C@]3(C)[C@H]2C1)C=O

> <MMDid>
6692

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    0.3379    0.1586    0.0000 C   0  0  2  0  0  0
   -0.3724    0.5655    0.0000 C   0  0  1  0  0  0
    0.3345   -0.6690    0.0000 C   0  0
    1.0586    0.5690    0.0000 C   0  0
   -1.0897    0.1552    0.0000 C   0  0
   -0.3759    1.3966    0.0000 C   0  0
    1.0517   -1.0897    0.0000 C   0  0
    1.7759    0.1517    0.0000 C   0  0
   -1.8069    0.5621    0.0000 C   0  0
    1.7724   -0.6759    0.0000 C   0  0
   -2.5241    0.1517    0.0000 C   0  0
   -1.8103    1.3931    0.0000 O   0  0
    2.4828   -1.0862    0.0000 C   0  0
   -3.2414    0.5586    0.0000 C   0  0
    3.2000   -0.6690    0.0000 O   0  0
    2.4862   -1.9172    0.0000 O   0  0
   -3.9586    0.1448    0.0000 C   0  0
   -3.2414    1.3897    0.0000 C   0  0
    3.9172   -1.0828    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  8 10  2  0
M  END
> <Source_Id>
C09693

> <Synonyms>
Juvabione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Juvabione

> <Canonical_Smiles>
COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)CC(C)C

> <MMDid>
6693

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -2.9724   -0.4690    0.0000 C   0  0  2  0  0  0
   -3.6966   -0.0517    0.0000 C   0  0
   -3.6897   -0.8862    0.0000 O   0  0
   -2.2621   -0.0517    0.0000 C   0  0
   -4.4172   -0.4621    0.0000 C   0  0
   -3.7000    0.7793    0.0000 C   0  0
   -1.5448   -0.4621    0.0000 C   0  0
   -0.8276   -0.0483    0.0000 C   0  0
   -0.1103   -0.4586    0.0000 C   0  0
   -0.8310    0.7828    0.0000 C   0  0
    0.6034   -0.0414    0.0000 C   0  0
    1.3207   -0.4552    0.0000 C   0  0
    2.0379   -0.0379    0.0000 C   0  0
    2.7517   -0.4517    0.0000 C   0  0
    2.0379    0.7897    0.0000 C   0  0
    3.4690   -0.0345    0.0000 C   0  0
    3.4621    0.7931    0.0000 O   0  0
    4.1828   -0.4483    0.0000 O   0  0
    4.1793    1.2103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
  2  3  1  0
M  END
> <Source_Id>
C09694
LMPR0103010004

> <Synonyms>
Juvenile hormone III
LMPR0103010004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Juvenile hormone III

> <Canonical_Smiles>
COC(=O)\C=C(/C)\CC\C=C(/C)\CC[C@H]1OC1(C)C

> <MMDid>
6694

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    0.0828   -0.3276    0.0000 C   0  0
    0.0862    0.4966    0.0000 C   0  0
    0.7966   -0.7448    0.0000 C   0  0
   -0.6241   -0.7414    0.0000 C   0  0
   -0.6241    0.9103    0.0000 C   0  0
    0.8034    0.9069    0.0000 C   0  0  1  0  0  0
    1.5103   -0.3345    0.0000 C   0  0
    0.7931   -1.5690    0.0000 C   0  0
   -1.3414   -0.3276    0.0000 C   0  0
   -1.3414    0.4966    0.0000 C   0  0
    1.5138    0.4897    0.0000 C   0  0
    1.2069    1.6276    0.0000 C   0  0
    0.2138    1.4966    0.0000 O   0  0
    0.0759   -1.9793    0.0000 C   0  0
    1.5035   -1.9828    0.0000 C   0  0
   -2.0552   -0.7414    0.0000 C   0  0
   -2.0552    0.9103    0.0000 O   0  0
    2.2310    0.9000    0.0000 O   0  0
   -2.7759    0.5069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  1  6
  6 13  1  1
  8 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  2  0
 17 19  1  0
  7 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C09695

> <Synonyms>
Lacinilene C 7-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lacinilene C 7-methyl ether

> <Canonical_Smiles>
COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C

> <MMDid>
6695

> <Molecular_Formula>
C16H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.141245

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.4103   -0.1862    0.0000 C   0  0
   -0.7034    0.5862    0.0000 C   0  0
   -1.0517   -0.7034    0.0000 C   0  0
    0.3793   -0.4379    0.0000 C   0  0
   -0.2828    1.3000    0.0000 C   0  0
   -1.5310    0.5414    0.0000 C   0  0
   -1.7448   -0.2552    0.0000 C   0  0
   -1.0069   -1.5276    0.0000 C   0  0
    1.0690    0.0207    0.0000 C   0  0
    0.5379    1.4172    0.0000 C   0  0
   -0.7414    1.9862    0.0000 C   0  0
   -1.7000   -1.9793    0.0000 O   0  0
    1.1345    0.8483    0.0000 C   0  0
    1.7793   -0.3966    0.0000 C   0  0
    1.7724   -1.2207    0.0000 C   0  0
    2.4966    0.0103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
  6  7  2  0
 10 13  2  0
M  END
> <Source_Id>
C09696

> <Synonyms>
Lactaroviolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lactaroviolin

> <Canonical_Smiles>
CC(=C)c1ccc(C)c2ccc(C=O)c2c1

> <MMDid>
6696

> <Molecular_Formula>
C15H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.104465

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
   10.4665   -9.4135    0.0000 C   0  0  1  0  0  0
   10.2113   -8.6238    0.0000 C   0  0  1  0  0  0
   11.2492   -9.7066    0.0000 C   0  0  2  0  0  0
    9.8044   -9.8962    0.0000 C   0  0  1  0  0  0
   10.6699   -7.9238    0.0000 C   0  0  1  0  0  0
    9.3837   -8.6273    0.0000 C   0  0
    9.7941   -7.9031    0.0000 C   0  0
   11.9665   -9.2755    0.0000 C   0  0
   11.3251  -10.5273    0.0000 O   0  0
    9.1355   -9.4135    0.0000 C   0  0
    9.8079  -10.7204    0.0000 C   0  0
    9.0010  -10.1066    0.0000 O   0  0
   11.4975   -7.8445    0.0000 C   0  0
   10.2424   -7.2204    0.0000 O   0  0
   12.0734   -8.4480    0.0000 C   0  0  1  0  0  0
   12.0355  -10.9342    0.0000 C   0  0
    9.0941  -11.1376    0.0000 C   0  0
   10.5217  -11.1307    0.0000 C   0  0
   11.7872   -7.0721    0.0000 O   0  0
   10.6527   -6.5031    0.0000 C   0  0
   12.7837   -8.8583    0.0000 C   0  0
   12.7837   -8.0273    0.0000 O   0  0
   12.7493  -10.5204    0.0000 C   0  0
   12.0389  -11.7583    0.0000 O   0  0
   10.2389   -5.7928    0.0000 C   0  0
   11.4768   -6.4997    0.0000 O   0  0
   13.4596  -10.9273    0.0000 C   0  0
   12.7458   -9.6962    0.0000 C   0  0
   10.6492   -5.0790    0.0000 C   0  0
    9.4148   -5.7928    0.0000 C   0  0
   11.4742   -5.0768    0.0000 C   0  0
   13.4624  -11.7523    0.0000 C   0  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  6
  4 12  1  1
  5 13  1  0
  5 14  1  6
  8 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  1
 15 22  1  6
 16 23  1  0
 16 24  2  0
 20 25  1  0
 20 26  2  0
 23 27  2  0
 23 28  1  0
 25 29  2  0
 25 30  1  0
  6 10  1  0
 13 15  1  0
 29 31  1  0
  1  2  1  0
 27 32  1  0
M  END
> <Source_Id>
C09697

> <Synonyms>
Laserpitin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laserpitin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)\C(=C/C)\C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12

> <MMDid>
6697

> <Molecular_Formula>
C25H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.261755

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   11.1126  -11.4309    0.0000 C   0  0  2  0  0  0
   11.8230  -10.9999    0.0000 C   0  0  2  0  0  0
   10.3333  -11.1413    0.0000 C   0  0  1  0  0  0
   11.8436  -11.8275    0.0000 C   0  0
   11.9299  -10.1758    0.0000 C   0  0
   10.0781  -10.3551    0.0000 C   0  0  1  0  0  0
    9.6678  -11.6275    0.0000 C   0  0  1  0  0  0
   12.5574  -12.2344    0.0000 C   0  0
   11.8402  -12.6482    0.0000 C   0  0
   11.3540   -9.5792    0.0000 C   0  0
   10.5333   -9.6585    0.0000 C   0  0  2  0  0  0
    9.2505  -10.3585    0.0000 C   0  0
    8.9988  -11.1482    0.0000 C   0  0
    9.6747  -12.4516    0.0000 C   0  0
   10.7436   -8.8551    0.0000 C   0  0
    9.8161   -9.2447    0.0000 O   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  1
  2  5  1  1
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  7 14  1  6
 11 15  1  1
 11 16  1  6
  2  4  1  0
 10 11  1  0
 12 13  1  0
M  END
> <Source_Id>
C09698

> <Synonyms>
Ledol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ledol

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@H](CC[C@@]2(C)O)C3(C)C

> <MMDid>
6698

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   15.9556  -13.3780    0.0000 C   0  0
   15.9108  -14.8297    0.0000 C   0  0
   15.6315  -14.0918    0.0000 C   0  0
   16.6901  -13.0987    0.0000 C   0  0
   16.6246  -15.1539    0.0000 C   0  0
   15.2211  -15.2160    0.0000 C   0  0
   16.4177  -14.3884    0.0000 C   0  0
   14.9487  -14.4815    0.0000 C   0  0
   17.4073  -13.4228    0.0000 C   0  0
   16.2935  -12.4194    0.0000 C   0  0
   17.0797  -12.4194    0.0000 C   0  0
   17.3591  -14.8746    0.0000 C   0  0
   16.6099  -15.9263    0.0000 C   0  0
   16.9728  -13.8297    0.0000 C   0  0
   17.6832  -14.1573    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  7 14  2  0
  9 15  1  0
  5  7  1  0
  6  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C09699
CPD-8701

> <Synonyms>
Longifolene
longifolene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Longifolene

> <Canonical_Smiles>
CC1(C)CCCC2(C)C3CCC(C13)C2=C

> <MMDid>
6699

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.1862    0.1172    0.0000 C   0  0  2  0  0  0
   -0.1862    0.9483    0.0000 C   0  0  2  0  0  0
    0.0241   -0.6793    0.0000 C   0  0
    0.5034    0.5621    0.0000 C   0  0
   -0.9000   -0.2966    0.0000 C   0  0  1  0  0  0
   -0.9000    1.3621    0.0000 C   0  0
    0.5345    1.3586    0.0000 C   0  0
    0.8483   -0.7207    0.0000 C   0  0  1  0  0  0
    1.1414    0.0483    0.0000 C   0  0
   -1.6207    0.1207    0.0000 C   0  0
   -0.9000   -1.1276    0.0000 C   0  0
   -1.6207    0.9483    0.0000 C   0  0  2  0  0  0
    1.2517    0.9448    0.0000 O   0  0
    1.3000   -1.4172    0.0000 C   0  0
   -2.3379    1.3621    0.0000 O   0  0
    0.9207   -2.1586    0.0000 C   0  0
    2.1276   -1.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  2  0
  8 14  1  1
 12 15  1  6
 14 16  1  0
 14 17  2  0
  8  9  1  0
 10 12  1  0
M  END
> <Source_Id>
C09700

> <Synonyms>
Lubimin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lubimin

> <Canonical_Smiles>
C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]12CC[C@H](C2)C(=C)C

> <MMDid>
6700

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   15.4593  -14.2302    0.0000 C   0  0  1  0  0  0
   14.7386  -14.6419    0.0000 C   0  0  1  0  0  0
   14.7767  -13.8969    0.0000 C   0  0
   15.2862  -13.4155    0.0000 C   0  0
   14.7386  -15.4738    0.0000 C   0  0
   14.1177  -14.0874    0.0000 C   0  0  3  0  0  0
   14.4578  -13.3320    0.0000 O   0  0
   15.8373  -12.7982    0.0000 O   0  0
   15.4593  -15.8905    0.0000 C   0  0
   14.0211  -15.8905    0.0000 C   0  0
   13.3065  -14.2612    0.0000 O   0  0
   13.3030  -15.4738    0.0000 O   0  0
   16.1801  -14.6413    0.0000 C   0  0  2  0  0  0
   16.1740  -15.4738    0.0000 C   0  0  1  0  0  0
   16.9609  -15.7375    0.0000 C   0  0
   17.4529  -15.0712    0.0000 C   0  0
   16.9708  -14.3935    0.0000 C   0  0
   18.0541  -14.4625    0.0000 C   0  0
   18.0541  -15.6708    0.0000 C   0  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  4
 10 12  2  0
  2  3  1  6
  6  7  1  0
 14  9  1  1
  1  2  1  0
  1  3  1  6
  1 13  1  0
  1  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  1
  2  5  1  0
 16 18  1  0
  2  6  1  0
 16 19  1  0
M  END
> <Source_Id>
C09701

> <Synonyms>
Marasmic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Marasmic acid

> <Canonical_Smiles>
CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@@]3([C@H]2C1)C(=O)OC4O

> <MMDid>
6701

> <Molecular_Formula>
C15H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.12051

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   -0.4000    0.2552    0.0000 C   0  0  2  0  0  0
    0.3207    0.6690    0.0000 C   0  0  2  0  0  0
   -0.4034   -0.5759    0.0000 C   0  0  2  0  0  0
   -1.1172    0.6724    0.0000 C   0  0
   -0.4069    1.0828    0.0000 C   0  0
    1.0379    0.2483    0.0000 C   0  0
    0.9034    1.2586    0.0000 C   0  0
    0.3138    1.5000    0.0000 O   0  0
   -1.1172   -0.9862    0.0000 C   0  0
    0.3138   -0.9897    0.0000 C   0  0  2  0  0  0
   -1.8345    0.2552    0.0000 C   0  0
    1.0345   -0.5793    0.0000 C   0  0
    1.7552    0.6621    0.0000 C   0  0
    0.9000    2.0897    0.0000 O   0  0
   -1.8345   -0.5759    0.0000 C   0  0
   -0.7069   -1.7035    0.0000 C   0  0
   -1.5379   -1.7035    0.0000 C   0  0
    0.3103   -1.8207    0.0000 O   0  0
    2.4724    0.2414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  1
  3 10  1  0
  4 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  6
 13 19  2  0
 10 12  1  0
 11 15  1  0
M  END
> <Source_Id>
C09702

> <Synonyms>
Mukaadial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mukaadial

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O

> <MMDid>
6702

> <Molecular_Formula>
C15H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.15181

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
    2.4172   -0.0207    0.0000 C   0  0  2  0  0  0
    1.7000   -0.4379    0.0000 C   0  0
    3.1345   -0.4379    0.0000 C   0  0
    3.0035    0.5690    0.0000 C   0  0
    1.8241    0.5690    0.0000 O   0  0
    0.9828   -0.0207    0.0000 C   0  0
    3.8517   -0.0207    0.0000 C   0  0
    0.2655   -0.4379    0.0000 C   0  0
   -0.4448   -0.0207    0.0000 C   0  0
   -1.1621   -0.4379    0.0000 C   0  0
   -0.4448    0.8069    0.0000 C   0  0
   -1.8793   -0.0207    0.0000 C   0  0
   -2.5966   -0.4379    0.0000 C   0  0
   -3.3138   -0.0207    0.0000 C   0  0
   -4.0276   -0.4379    0.0000 C   0  0
   -3.3138    0.8069    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C09704
LMPR0103010005

> <Synonyms>
Nerolidol
 (3S,6E)-Nerolidol
LMPR0103010005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nerolidol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC[C@](C)(O)C=C)\C)C

> <MMDid>
6703

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
    0.2069   -0.0931    0.0000 C   0  0  2  0  0  0
    0.2069    0.7379    0.0000 C   0  0
   -0.5103   -0.5103    0.0000 C   0  0
    0.9172   -0.5103    0.0000 C   0  0
   -0.6000    0.1241    0.0000 C   0  0
    0.6103    0.0207    0.0000 C   0  0
   -0.5103    1.1483    0.0000 C   0  0
    0.9172    1.1517    0.0000 O   0  0
   -0.1034   -1.2207    0.0000 C   0  0
   -1.2310   -0.0931    0.0000 C   0  0  2  0  0  0
    1.3241   -1.2207    0.0000 C   0  0
    0.6069   -0.8103    0.0000 C   0  0
    1.3276    0.4414    0.0000 C   0  0
    0.0207    0.6103    0.0000 C   0  0
   -1.2310    0.7379    0.0000 C   0  0
   -1.9483   -0.5103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  1
  9 12  1  0
 10 15  1  0
 11 12  1  0
M  END
> <Source_Id>
C09705

> <Synonyms>
Patchouli alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patchouli alcohol

> <Canonical_Smiles>
C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3

> <MMDid>
6704

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   13.9786  -11.1174    0.0000 C   0  0  1  0  0  0
   13.9820  -10.2898    0.0000 C   0  0
   13.2648  -11.5311    0.0000 C   0  0  2  0  0  0
   14.6958  -11.5346    0.0000 C   0  0
   13.9717  -11.9415    0.0000 C   0  0
   14.7027   -9.8760    0.0000 C   0  0
   13.2648   -9.8725    0.0000 C   0  0
   12.5510  -11.1174    0.0000 C   0  0  1  0  0  0
   13.2682  -12.3587    0.0000 C   0  0
   15.4165  -11.1242    0.0000 C   0  0  2  0  0  0
   15.4199  -10.2967    0.0000 C   0  0
   12.5510  -10.2898    0.0000 C   0  0
   11.8303  -11.5311    0.0000 O   0  0
   16.1337  -11.5380    0.0000 C   0  0
   16.1406   -9.8829    0.0000 O   0  0
   11.1130  -11.1208    0.0000 C   0  0
   16.8544  -11.1311    0.0000 C   0  0
   16.1303  -12.3691    0.0000 C   0  0
   10.3958  -11.5346    0.0000 C   0  0
   11.1096  -10.2932    0.0000 O   0  0
    9.6786  -11.1277    0.0000 C   0  0
   10.3958  -12.3656    0.0000 C   0  0
    9.6724  -10.3028    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  6
 10 14  1  6
 11 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 16 20  2  0
 19 21  2  0
 19 22  1  0
  8 12  1  0
 10 11  1  0
 21 23  1  0
M  END
> <Source_Id>
C09706

> <Synonyms>
Petasin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Petasin

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(=C)C

> <MMDid>
6705

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
    6.3096   -4.1669    0.0000 C   0  0  2  0  0  0
    5.6199   -3.7669    0.0000 C   0  0  2  0  0  0
    6.3096   -4.9669    0.0000 C   0  0  2  0  0  0
    6.9992   -3.7669    0.0000 C   0  0
    6.9882   -4.5462    0.0000 O   0  0
    4.9234   -4.1669    0.0000 C   0  0
    4.9199   -3.3669    0.0000 C   0  0
    5.6130   -2.9669    0.0000 C   0  0
    5.6130   -4.5669    0.0000 O   0  0
    5.6199   -5.3669    0.0000 C   0  0
    7.0061   -5.3669    0.0000 C   0  0
    7.6924   -4.1669    0.0000 C   0  0
    4.9234   -4.9669    0.0000 C   0  0
    8.3820   -3.7669    0.0000 C   0  0
    4.2303   -5.3704    0.0000 O   0  0
    9.0751   -4.1669    0.0000 C   0  0
    8.3820   -2.9669    0.0000 C   0  0
    9.0753   -4.9919    0.0000 C   0  0
    9.7898   -5.4043    0.0000 O   0  0
    8.3609   -5.4046    0.0000 O   0  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  1  6
  3 10  1  0
  3 11  1  0
  4 12  2  0
  6 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 14 17  1  0
  7  9  1  0
 10 13  1  0
 16 18  1  0
  1  2  1  0
 18 19  1  0
  1  3  1  0
 18 20  2  0
M  END
> <Source_Id>
C09707

> <Synonyms>
Phaseic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaseic acid

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2

> <MMDid>
6706

> <Molecular_Formula>
C15H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.131075

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   15.8560   -9.5451    0.0000 C   0  0  1  0  0  0
   15.1388   -9.9589    0.0000 C   0  0  2  0  0  0
   15.8595  -10.3727    0.0000 O   0  0
   15.8595   -8.7176    0.0000 C   0  0
   16.5698   -9.9555    0.0000 C   0  0
   14.4181   -9.5417    0.0000 C   0  0  1  0  0  0
   15.1422   -8.2969    0.0000 C   0  0
   16.5802   -8.3038    0.0000 O   0  0
   17.2871   -9.5451    0.0000 C   0  0
   16.5698  -10.7865    0.0000 C   0  0
   14.4216   -8.7107    0.0000 C   0  0
   13.7078   -9.9520    0.0000 C   0  0  2  0  0  0
   14.4112  -10.3658    0.0000 C   0  0
   13.7078   -8.2934    0.0000 C   0  0
   12.9871   -9.5417    0.0000 C   0  0  1  0  0  0
   13.7078  -10.7831    0.0000 C   0  0
   12.9871   -8.7107    0.0000 C   0  0
   12.2733   -9.9520    0.0000 O   0  0
   17.2843  -11.1990    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  1
 14 17  1  0
 15 18  1  6
  2  3  1  6
  7 11  2  0
 15 17  1  0
 10 19  1  0
M  END
> <Source_Id>
C09708

> <Synonyms>
Phomenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phomenone

> <Canonical_Smiles>
C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)CO

> <MMDid>
6707

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -1.0000    0.0345    0.0000 C   0  0  1  0  0  0
   -0.9966    0.8690    0.0000 C   0  0  2  0  0  0
   -1.7862   -0.2172    0.0000 C   0  0  2  0  0  0
   -0.2724   -0.3793    0.0000 C   0  0
   -0.5172   -0.6379    0.0000 O   0  0
   -1.7862    1.1207    0.0000 C   0  0
   -0.2724    1.2793    0.0000 C   0  0
   -1.0035    1.7000    0.0000 C   0  0
   -2.2690    0.4483    0.0000 O   0  0
   -1.7897   -1.0414    0.0000 C   0  0
   -2.5931   -0.4310    0.0000 C   0  0
    0.4414    0.0379    0.0000 C   0  0  1  0  0  0
   -1.0069   -1.3035    0.0000 C   0  0
    0.4414    0.8690    0.0000 C   0  0
    1.1552   -0.3724    0.0000 C   0  0
    1.8724    0.0414    0.0000 O   0  0
    1.7448   -0.9586    0.0000 C   0  0
    1.1517    0.4552    0.0000 C   0  0
    2.5897   -0.3690    0.0000 C   0  0
    3.3069    0.0483    0.0000 C   0  0
    2.5897   -1.2000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  0
  3 11  1  6
  4 12  1  0
  5 13  1  0
  7 14  1  0
 12 15  1  1
 15 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
  6  9  1  0
 10 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C09709

> <Synonyms>
Phytuberin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phytuberin

> <Canonical_Smiles>
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1

> <MMDid>
6708

> <Molecular_Formula>
C17H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.18311

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   17.9757  -23.2014    0.0000 C   0  0
   18.6733  -23.6099    0.0000 C   0  0
   17.9757  -21.5544    0.0000 C   0  0  2  0  0  0
   18.6767  -21.1426    0.0000 C   0  0
   17.9757  -20.7272    0.0000 C   0  0
   17.2615  -22.7827    0.0000 C   0  0
   17.2602  -21.9664    0.0000 C   0  0
   16.4765  -21.7114    0.0000 C   0  0
   15.9964  -22.3788    0.0000 C   0  0
   16.4788  -23.0404    0.0000 O   0  0
   18.6836  -21.9664    0.0000 C   0  0  1  0  0  0
   18.6837  -22.7915    0.0000 C   0  0  2  0  0  0
   19.4697  -23.0469    0.0000 C   0  0  1  0  0  0
   19.9522  -22.3787    0.0000 C   0  0
   19.4694  -21.7107    0.0000 C   0  0
   19.7326  -20.9010    0.0000 O   0  0
   19.7331  -23.8565    0.0000 C   0  0
 12  2  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 11  3  1  0
 11  4  1  1
  1  6  1  0
  3  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  3  5  1  1
 15 16  2  0
 12  1  1  0
 13 17  1  1
M  END
> <Source_Id>
C09710

> <Synonyms>
Pinguisone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinguisone

> <Canonical_Smiles>
C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3ccoc3C[C@@]12C

> <MMDid>
6709

> <Molecular_Formula>
C15H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.14633

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   11.5933  -11.0010    0.0000 C   0  0
   11.9649  -10.2642    0.0000 C   0  0  1  0  0  0
   12.7752  -10.0923    0.0000 C   0  0  2  0  0  0
   11.9422  -11.7574    0.0000 C   0  0
   12.7474  -11.9508    0.0000 C   0  0  1  0  0  0
   13.4151  -10.6194    0.0000 C   0  0  1  0  0  0
   13.4040  -11.4461    0.0000 C   0  0  2  0  0  0
   14.1870  -11.7109    0.0000 C   0  0
   14.6794  -11.0479    0.0000 C   0  0
   14.2050  -10.3717    0.0000 C   0  0
   11.4618   -9.6061    0.0000 C   0  0
   10.6398   -9.6314    0.0000 O   0  0
   10.7642  -10.9865    0.0000 C   0  0
   10.3602  -10.2608    0.0000 O   0  0
   12.9707   -9.2866    0.0000 O   0  0
   12.9200  -12.7617    0.0000 C   0  0
   15.2667  -10.4542    0.0000 C   0  0
   15.2667  -11.6333    0.0000 C   0  0
  9 10  1  0
  6 10  1  6
  2 11  1  6
  7  5  1  0
 11 12  2  0
  2  3  1  0
  1 13  1  0
  3  6  1  0
 13 14  2  0
  1  2  1  0
  3 15  1  1
  1  4  2  0
  4  5  1  0
  5 16  1  1
  6  7  1  0
  7  8  1  6
  9 17  1  0
  8  9  1  0
  9 18  1  0
M  END
> <Source_Id>
C09711

> <Synonyms>
Piperdial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperdial

> <Canonical_Smiles>
C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12

> <MMDid>
6710

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.3379    0.2310    0.0000 C   0  0  1  0  0  0
   -0.3414   -0.5966    0.0000 C   0  0  1  0  0  0
    0.3828    0.6448    0.0000 C   0  0  2  0  0  0
   -1.0552    0.6483    0.0000 C   0  0
   -0.3448    1.0621    0.0000 C   0  0
    0.3759   -1.0138    0.0000 C   0  0
   -1.0552   -1.0103    0.0000 C   0  0
    1.1000    0.2241    0.0000 C   0  0
    0.3862    1.4759    0.0000 C   0  0
   -1.7690    0.2310    0.0000 C   0  0
    1.0966   -0.6034    0.0000 C   0  0
   -1.7690   -0.5966    0.0000 C   0  0
   -0.6448   -1.7276    0.0000 C   0  0
   -1.4759   -1.7276    0.0000 C   0  0
    1.8207    0.6379    0.0000 C   0  0
    1.1000    1.8931    0.0000 O   0  0
    2.5345    0.2241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 15 17  2  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C09712

> <Synonyms>
Polygodial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polygodial

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O

> <MMDid>
6711

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   14.9561   -7.2320    0.0000 C   0  0
   14.2389   -7.6492    0.0000 C   0  0  3  0  0  0
   15.6734   -7.6458    0.0000 C   0  0
   14.9527   -6.4044    0.0000 C   0  0
   13.5217   -7.2355    0.0000 C   0  0
   14.2424   -8.4803    0.0000 O   0  0
   16.3837   -7.2286    0.0000 C   0  0
   12.8044   -7.6527    0.0000 C   0  0
   14.9561   -8.8837    0.0000 C   0  0
   17.1010   -7.6424    0.0000 O   0  0
   12.0906   -7.2424    0.0000 C   0  0
   15.6734   -8.4699    0.0000 C   0  0
   14.9596   -9.7113    0.0000 O   0  0
   17.8182   -7.2251    0.0000 C   0  0
   11.3734   -7.6596    0.0000 C   0  0
   12.0872   -6.4113    0.0000 C   0  0
   18.5355   -7.6355    0.0000 C   0  0
   17.8182   -6.3941    0.0000 O   0  0
   10.6596   -7.2458    0.0000 C   0  0
    9.9424   -7.6630    0.0000 C   0  0
    9.2286   -7.2492    0.0000 C   0  0
    8.5113   -7.6665    0.0000 C   0  0
    9.2251   -6.4217    0.0000 C   0  0
   14.2366   -5.9949    0.0000 O   0  0
   14.2332   -5.1699    0.0000 C   0  0
   13.5170   -4.7603    0.0000 C   0  0
   14.9417   -4.7500    0.0000 O   0  0
  2  5  1  0
  2  6  1  4
  3  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
  4 24  1  0
  1  2  1  0
 24 25  1  0
  1  3  1  0
 25 26  1  0
  1  4  2  0
 25 27  2  0
M  END
> <Source_Id>
C09714

> <Synonyms>
Rhipocephalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhipocephalin

> <Canonical_Smiles>
CC(=C\C=C\C(=C\CC(OC(=O)C)\C(=C/OC(=O)C)\C=C\OC(=O)C)\C)C

> <MMDid>
6712

> <Molecular_Formula>
C21H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.18859

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   14.7913  -11.0193    0.0000 C   0  0
   14.7947  -10.1917    0.0000 C   0  0
   14.0809  -11.4331    0.0000 C   0  0  1  0  0  0
   15.5085  -11.4365    0.0000 C   0  0
   14.0809   -9.7745    0.0000 C   0  0
   15.5154   -9.7779    0.0000 C   0  0
   13.3602  -11.0193    0.0000 C   0  0  2  0  0  0
   14.0844  -12.2607    0.0000 C   0  0
   16.2258  -11.0262    0.0000 C   0  0  1  0  0  0
   13.3602  -10.1917    0.0000 C   0  0  2  0  0  0
   16.2292  -10.1951    0.0000 C   0  0
   12.6430  -11.4331    0.0000 O   0  0
   16.9430  -11.4400    0.0000 C   0  0
   12.6430   -9.7745    0.0000 O   0  0
   17.6637  -11.0331    0.0000 C   0  0
   16.9395  -12.2710    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  9 13  1  1
 10 14  1  6
 13 15  2  0
 13 16  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09715

> <Synonyms>
Rishitin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rishitin

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(=C)C

> <MMDid>
6713

> <Molecular_Formula>
C14H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.16198

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    8.7409   -6.1056    0.0000 C   0  0  1  0  0  0
    8.0508   -6.5000    0.0000 C   0  0  1  0  0  0
    8.7444   -5.3051    0.0000 C   0  0  1  0  0  0
    8.2015   -5.4661    0.0000 O   0  0
    7.9130   -6.0915    0.0000 C   0  0
    7.3639   -6.1022    0.0000 C   0  0  2  0  0  0
    9.5339   -6.5014    0.0000 C   0  0  1  0  0  0
    8.0439   -7.2930    0.0000 C   0  0
    9.5416   -5.3051    0.0000 C   0  0
    8.0576   -4.9072    0.0000 O   0  0
    7.3674   -5.3016    0.0000 C   0  0  2  0  0  0
    6.6737   -6.4966    0.0000 C   0  0
    7.6203   -6.8250    0.0000 C   0  0
    6.6737   -4.9038    0.0000 C   0  0
    5.9835   -6.1022    0.0000 C   0  0
    5.9835   -5.3016    0.0000 C   0  0
    5.2932   -4.9038    0.0000 C   0  0
   10.2610   -6.8702    0.0000 O   0  0
   10.9561   -6.4625    0.0000 C   0  0
   11.6539   -6.8667    0.0000 C   0  0
   10.9561   -5.6583    0.0000 O   0  0
   11.6539   -7.6708    0.0000 C   0  0
   10.9561   -8.0750    0.0000 C   0  0
   10.9561   -8.8792    0.0000 C   0  0
   10.2583   -9.2792    0.0000 C   0  0  1  0  0  0
    9.5647   -8.8792    0.0000 O   0  0
    8.8669   -9.2792    0.0000 C   0  0
    8.1691   -8.8792    0.0000 C   0  0
    7.4713   -9.2792    0.0000 C   0  0  2  0  0  0
    6.7735   -8.8792    0.0000 C   0  0  2  0  0  0
   10.2583  -10.0833    0.0000 C   0  0  1  0  0  0
   10.9561  -10.4875    0.0000 C   0  0
    9.5647  -10.4875    0.0000 O   0  0
    6.0798   -9.2792    0.0000 O   0  0
    6.7735   -8.0750    0.0000 C   0  0
    6.0798   -7.6708    0.0000 O   0  0
    7.4715   -7.6701    0.0000 O   0  0
    7.4713  -10.0833    0.0000 C   0  0
  7 18  1  1
  1  2  1  0
 18 19  1  0
  1  3  1  0
 19 20  1  0
  1  4  1  6
 19 21  2  0
  1  5  1  0
 20 22  2  0
  2  6  1  0
 22 23  1  0
  2  7  1  0
 23 24  2  0
  2  8  1  1
 25 24  1  6
  3  9  1  6
 25 26  1  0
  3 10  1  0
 26 27  1  0
  6 11  1  0
 27 28  1  0
  6 12  1  0
 28 29  1  0
  6 13  1  6
 29 30  1  0
 11 14  1  1
 25 31  1  0
 12 15  1  0
 31 32  1  0
 14 16  2  0
 31 33  1  1
 16 17  1  0
  4  5  1  0
 30 34  1  6
  7  9  1  0
 30 35  1  0
 35 37  1  0
 10 11  1  0
 35 36  2  0
 15 16  1  0
 13 37  1  0
 29 38  1  1
M  END
> <Source_Id>
C09716

> <Synonyms>
Roridin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Roridin A

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]4C[C@@H](OC(=O)\C=C/C=C/1)[C@@]3(C)[C@@]45CO5)C

> <MMDid>
6714

> <Molecular_Formula>
C29H40O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.267235

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   -0.3552   -0.2103    0.0000 C   0  0  2  0  0  0
   -0.5862    0.5966    0.0000 C   0  0  1  0  0  0
   -1.0448   -0.6724    0.0000 C   0  0  2  0  0  0
    0.4241   -0.5276    0.0000 C   0  0  2  0  0  0
   -0.1448    0.6000    0.0000 O   0  0
   -0.1000    1.2862    0.0000 C   0  0
   -1.4207    0.6207    0.0000 C   0  0
   -0.8069    1.4034    0.0000 C   0  0
   -1.7035   -0.1586    0.0000 C   0  0
   -1.0724   -1.5069    0.0000 C   0  0
    1.1586   -0.1207    0.0000 C   0  0
    0.4724   -1.3586    0.0000 O   0  0
    0.5172    0.5345    0.0000 O   0  0
    0.7379    1.3379    0.0000 C   0  0  2  0  0  0
   -1.8103   -1.9000    0.0000 C   0  0
   -0.3655   -1.9448    0.0000 C   0  0
    1.3000    0.7103    0.0000 C   0  0
    2.1000    0.9414    0.0000 C   0  0
    2.7000    0.3655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  6
  5 13  1  0
  6 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
  7  9  1  0
 14 13  1  6
 14 17  1  0
M  END
> <Source_Id>
C09717

> <Synonyms>
Rugosal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rugosal

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O

> <MMDid>
6715

> <Molecular_Formula>
C15H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.15181

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.4241    0.0483    0.0000 C   0  0
   -0.9724    0.6000    0.0000 C   0  0
   -0.8138   -0.6241    0.0000 C   0  0
    0.2517    0.4379    0.0000 C   0  0
   -0.4241   -0.7276    0.0000 C   0  0
   -1.3690    1.2793    0.0000 C   0  0
   -1.9241    0.4828    0.0000 C   0  0
   -1.3690   -0.0690    0.0000 C   0  0
   -0.8172   -1.4034    0.0000 C   0  0
    0.9241    0.0483    0.0000 C   0  0
   -2.1241   -0.2690    0.0000 C   0  0
    1.5931    0.4379    0.0000 C   0  0
    2.2655    0.0483    0.0000 C   0  0
    2.9379    0.4379    0.0000 C   0  0
    2.2655   -0.7276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6  8  1  0
  8 11  1  0
M  END
> <Source_Id>
C09718

> <Synonyms>
beta-Santalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Santalene

> <Canonical_Smiles>
CC(=CCCC1(C)C2CCC(C2)C1=C)C

> <MMDid>
6716

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   10.3939   -7.3626    0.0000 C   0  0
    9.8921   -6.8533    0.0000 C   0  0  2  0  0  0
   10.0375   -7.9802    0.0000 C   0  0
    9.5289   -6.0448    0.0000 C   0  0
    9.0203   -6.9622    0.0000 C   0  0
    9.5289   -7.4708    0.0000 C   0  0
    8.8370   -7.6542    0.0000 C   0  0
   10.1750   -5.6667    0.0000 C   0  0
   10.8250   -6.0417    0.0000 C   0  0
   11.4750   -5.6667    0.0000 C   0  0
   12.1250   -6.0417    0.0000 C   0  0
   12.7750   -5.6667    0.0000 C   0  0
    8.8708   -5.6667    0.0000 C   0  0
   12.1250   -6.7958    0.0000 C   0  0
   12.7770   -7.1708    0.0000 O   0  0
   10.4708   -6.5500    0.0000 C   0  0
  5  1  1  0
  4  8  1  0
  1  2  1  0
  8  9  1  0
  1  3  1  0
  9 10  1  0
  2  4  1  0
 10 11  2  0
  2  5  1  0
 11 12  1  0
  3  6  1  0
  4 13  1  0
  5  7  1  0
 11 14  1  0
  4  6  1  0
 14 15  1  0
  6  7  1  0
  2 16  1  6
M  END
> <Source_Id>
C09719

> <Synonyms>
alpha-Santalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Santalol

> <Canonical_Smiles>
C\C(=C\CCC1(C)C2CC3C(C2)C13C)\CO

> <MMDid>
6717

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.6103    0.1207    0.0000 C   0  0
   -1.1621    0.6759    0.0000 C   0  0
   -1.0000   -0.5552    0.0000 C   0  0
    0.0655    0.5069    0.0000 C   0  0
   -0.6138   -0.6621    0.0000 C   0  0
   -1.5586    1.3552    0.0000 C   0  0
   -2.1172    0.5586    0.0000 C   0  0
   -1.5586    0.0000    0.0000 C   0  0
   -1.0035   -1.3379    0.0000 C   0  0
    0.7414    0.1207    0.0000 C   0  0
   -2.3172   -0.2000    0.0000 C   0  0
    1.4172    0.5069    0.0000 C   0  0
    2.0897    0.1207    0.0000 C   0  0
    2.0897   -0.6621    0.0000 C   0  0
    2.7655    0.5069    0.0000 C   0  0
    2.7690   -1.0552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
  6  8  1  0
  8 11  1  0
M  END
> <Source_Id>
C09720

> <Synonyms>
beta-Santalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Santalol

> <Canonical_Smiles>
C\C(=C\CCC1(C)C2CCC(C2)C1=C)\CO

> <MMDid>
6718

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -0.1276    0.4655    0.0000 C   0  0  2  0  0  0
   -0.1310   -0.3621    0.0000 C   0  0  1  0  0  0
    0.5931    0.8759    0.0000 C   0  0
   -0.8379    0.8793    0.0000 C   0  0
    0.5862   -0.7828    0.0000 C   0  0  2  0  0  0
   -0.8379   -0.7793    0.0000 C   0  0
    1.3103    0.4586    0.0000 C   0  0
    0.5966    1.7035    0.0000 C   0  0
   -1.5586    0.4655    0.0000 C   0  0
    1.3069   -0.3690    0.0000 C   0  0
    0.5828   -1.6103    0.0000 C   0  0
   -1.5586   -0.3621    0.0000 C   0  0
    1.3172    2.1172    0.0000 O   0  0
   -0.1207    2.1241    0.0000 O   0  0
   -0.1379   -2.0207    0.0000 C   0  0
    1.3000   -2.0276    0.0000 C   0  0
   -2.2793   -0.7793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  2  0
  8 13  1  0
  8 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C09721

> <Synonyms>
Sclerosporin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sclerosporin

> <Canonical_Smiles>
CC(C)[C@H]1CC=C([C@@H]2CCC(=C[C@H]12)C)C(=O)O

> <MMDid>
6719

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
    5.7811  -12.7779    0.0000 C   0  0
    5.7811  -11.1348    0.0000 C   0  0  2  0  0  0
    5.0638  -10.7223    0.0000 C   0  0
    6.4883  -12.3654    0.0000 C   0  0
    6.4883  -11.5473    0.0000 C   0  0  1  0  0  0
    5.7742  -10.3132    0.0000 C   0  0
    7.1953  -11.9598    0.0000 C   0  0
    7.1953  -11.1348    0.0000 O   0  0
    5.0657  -12.3638    0.0000 C   0  0  1  0  0  0
    5.0707  -11.5473    0.0000 C   0  0  1  0  0  0
    4.2944  -11.2896    0.0000 C   0  0
    3.8127  -11.9479    0.0000 C   0  0  1  0  0  0
    4.2864  -12.6079    0.0000 C   0  0  1  0  0  0
    2.9586  -11.9427    0.0000 O   0  0
    4.0182  -13.4159    0.0000 C   0  0
    4.5830  -14.0533    0.0000 C   0  0
    3.1851  -13.5906    0.0000 C   0  0
  4  5  1  0
  9  1  1  6
 10  2  1  0
 10  3  1  6
  1  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  2  5  1  0
 12 14  1  1
  2  6  1  1
 13 15  1  6
  5  7  1  6
 15 16  1  0
  5  8  1  1
 15 17  2  0
M  END
> <Source_Id>
C09722

> <Synonyms>
Seiricardine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Seiricardine A

> <Canonical_Smiles>
C[C@H]1[C@@](C)(O)CC[C@@H]2[C@@H]([C@@H](O)C[C@@]12C)C(=C)C

> <MMDid>
6720

> <Molecular_Formula>
C15H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.19328

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   -0.4310   -0.1897    0.0000 C   0  0  1  0  0  0
   -0.4276    0.6414    0.0000 C   0  0  1  0  0  0
    0.2862   -0.6103    0.0000 C   0  0
   -1.1448   -0.6069    0.0000 C   0  0
    0.2931    1.0483    0.0000 C   0  0
   -1.1448    1.0517    0.0000 C   0  0
   -0.4345    1.4690    0.0000 C   0  0
    1.0035   -0.1966    0.0000 C   0  0  1  0  0  0
   -1.8655   -0.1897    0.0000 C   0  0
   -1.1414   -1.4345    0.0000 C   0  0
    1.0069    0.6345    0.0000 C   0  0
   -1.8655    0.6414    0.0000 C   0  0
    1.7172   -0.6138    0.0000 C   0  0
    1.7138   -1.4448    0.0000 C   0  0
    2.4379   -0.2000    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  1
 13 14  1  0
 13 15  2  0
  8 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C09723

> <Synonyms>
beta-Selinene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Selinene

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1

> <MMDid>
6721

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    5.1359  -12.4499    0.0000 C   0  0
    5.1324  -13.2775    0.0000 C   0  0
    4.4221  -12.0361    0.0000 C   0  0
    5.8566  -12.0395    0.0000 O   0  0
    4.4221  -13.6947    0.0000 C   0  0
    5.8497  -13.6982    0.0000 C   0  0
    3.7014  -12.4499    0.0000 C   0  0
    4.4221  -11.2051    0.0000 C   0  0
    6.5738  -12.4533    0.0000 C   0  0  1  0  0  0
    3.7014  -13.2775    0.0000 C   0  0
    4.4221  -14.5223    0.0000 O   0  0
    6.5704  -13.2844    0.0000 C   0  0
    5.8462  -14.5258    0.0000 O   0  0
    2.9807  -12.0361    0.0000 O   0  0
    5.1359  -10.7913    0.0000 C   0  0
    2.9807  -13.6947    0.0000 C   0  0
    5.1359   -9.9671    0.0000 C   0  0
    2.2669  -13.2775    0.0000 C   0  0
    5.8497   -9.5533    0.0000 C   0  0
    4.4221   -9.5533    0.0000 C   0  0
    1.5497  -13.6947    0.0000 C   0  0
    0.8290  -13.2775    0.0000 C   0  0
    1.5497  -14.5258    0.0000 C   0  0
    7.2945  -12.0464    0.0000 C   0  0
    8.0049  -12.4637    0.0000 C   0  0
    7.2980  -11.2189    0.0000 C   0  0
    8.7255  -12.0533    0.0000 C   0  0
    8.0117  -10.8051    0.0000 C   0  0
    8.7290  -11.2223    0.0000 C   0  0
    9.4497  -10.8085    0.0000 O   0  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  2  0
 21 22  1  0
 21 23  1  0
  7 10  1  0
  9 12  1  0
  9 24  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 28 29  1  0
M  END
> <Source_Id>
C09724

> <Synonyms>
6,8-Diprenylnaringenin
 Senegalensin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8-Diprenylnaringenin

> <Canonical_Smiles>
CC(=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3)C

> <MMDid>
6722

> <Molecular_Formula>
C25H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.193675

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    3.1978  -14.6105    0.0000 C   0  0
    3.9039  -14.2022    0.0000 C   0  0
    4.6100  -14.6105    0.0000 O   0  0
    4.6857  -12.4024    0.0000 C   0  0  1  0  0  0
    3.9126  -12.6086    0.0000 C   0  0  2  0  0  0
    5.1049  -11.7115    0.0000 C   0  0  2  0  0  0
    2.8845  -12.2755    0.0000 C   0  0  1  0  0  0
    5.1083  -10.9074    0.0000 C   0  0
    2.3219  -11.7046    0.0000 C   0  0  1  0  0  0
    4.4112  -10.4986    0.0000 C   0  0
    2.3219  -10.9005    0.0000 C   0  0
    3.7092  -10.9005    0.0000 C   0  0
    4.4147   -9.6945    0.0000 C   0  0
    3.0190  -10.4951    0.0000 C   0  0
    2.0196  -12.4661    0.0000 O   0  0
    1.5689  -11.3649    0.0000 C   0  0
    5.1403  -13.0481    0.0000 C   0  0
    4.7965  -13.7877    0.0000 C   0  0
    5.9538  -12.9754    0.0000 C   0  0
    3.8913  -13.4250    0.0000 O   0  0
    5.8820  -12.0204    0.0000 O   0  0
    6.5681  -11.5226    0.0000 C   0  0
    7.2667  -11.9211    0.0000 C   0  0
    6.5647  -10.7151    0.0000 O   0  0
  9 15  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 14  1  0
  7 15  1  6
  4  5  1  0
  9 16  1  1
  4 17  1  1
  2  3  2  0
 17 18  1  0
  1  2  1  0
 17 19  1  0
  4  6  1  0
  5 20  1  1
  5  7  1  0
  6  8  1  0
  6 21  1  6
  7  9  1  0
  8 10  1  0
  9 11  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20  2  1  0
M  END
> <Source_Id>
C09725

> <Synonyms>
Shiromodiol diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Shiromodiol diacetate

> <Canonical_Smiles>
CC(C)[C@@H]1[C@H](C\C(=C\CC[C@@]2(C)O[C@H]2[C@@H]1OC(=O)C)\C)OC(=O)C

> <MMDid>
6723

> <Molecular_Formula>
C19H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.209325

$$$$

  SciTegic01210910582D

 37 43  0  0  1  0            999 V2000
    4.5962  -11.5967    0.0000 C   0  0
    4.5962  -12.4277    0.0000 C   0  0
    3.8824  -11.1760    0.0000 C   0  0
    5.3204  -11.1863    0.0000 C   0  0
    5.3100  -12.8346    0.0000 C   0  0
    3.8721  -12.8346    0.0000 C   0  0
    3.1617  -11.5863    0.0000 C   0  0
    3.8893  -10.3449    0.0000 C   0  0
    5.3273  -10.3587    0.0000 C   0  0
    5.3066  -13.6656    0.0000 C   0  0
    6.0307  -12.4242    0.0000 O   0  0
    3.1549  -12.4174    0.0000 O   0  0
    3.8721  -13.6656    0.0000 C   0  0
    2.4480  -11.1656    0.0000 C   0  0
    4.6135   -9.9380    0.0000 O   0  0
    3.1721   -9.9277    0.0000 C   0  0
    6.0480   -9.9518    0.0000 C   0  0
    4.5928  -14.0794    0.0000 C   0  0
    6.0238  -14.0829    0.0000 C   0  0
    6.7480  -12.8415    0.0000 C   0  0  1  0  0  0
    2.4548  -10.3346    0.0000 C   0  0
    1.7273  -11.5760    0.0000 C   0  0
    6.7617  -10.3725    0.0000 C   0  0
    6.0549   -9.1242    0.0000 C   0  0
    4.5962  -14.9105    0.0000 O   0  0
    6.7445  -13.6691    0.0000 C   0  0
    1.7411   -9.9173    0.0000 O   0  0
    7.4859   -9.9656    0.0000 C   0  0
    6.7790   -8.7139    0.0000 C   0  0
    5.3135  -15.3208    0.0000 C   0  0
    7.4928   -9.1346    0.0000 C   0  0
    7.4686  -12.4311    0.0000 C   0  0
    8.1790  -12.8484    0.0000 C   0  0
    7.4686  -11.6036    0.0000 C   0  0
    8.8997  -12.4380    0.0000 C   0  0
    8.1859  -11.1898    0.0000 C   0  0
    8.9031  -11.6105    0.0000 C   0  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 14 21  1  0
 14 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 21 27  2  0
 23 28  1  0
 24 29  2  0
 25 30  1  0
 28 31  2  0
  7 12  1  0
  9 15  1  0
 13 18  2  0
 16 21  1  0
 20 26  1  0
 29 31  1  0
 20 32  1  6
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
M  END
> <Source_Id>
C09726

> <Synonyms>
Dracorubin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dracorubin

> <Canonical_Smiles>
COc1cc2OC3=C(C)C(=O)C=C4OC(=CC(=C34)c2c5O[C@@H](CCc15)c6ccccc6)c7ccccc7

> <MMDid>
6724

> <Molecular_Formula>
C32H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.162375

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   21.6380  -14.8589    0.0000 C   0  0  1  0  0  0
   20.4317  -14.1537    0.0000 O   0  0
   21.6321  -16.2633    0.0000 C   0  0  1  0  0  0
   19.2137  -14.8530    0.0000 C   0  0
   20.4200  -16.9510    0.0000 C   0  0
   22.8443  -16.9627    0.0000 O   0  0
   19.2079  -16.2517    0.0000 C   0  0
   18.0016  -14.1479    0.0000 C   0  0
   18.0016  -16.9510    0.0000 C   0  0
   16.7893  -14.8530    0.0000 C   0  0
   16.7893  -16.2517    0.0000 C   0  0
   18.0073  -18.3497    0.0000 O   0  0
   15.5713  -14.1479    0.0000 O   0  0
   22.8560  -14.1596    0.0000 C   0  0
   22.8560  -12.7609    0.0000 C   0  0
   24.0624  -14.8763    0.0000 C   0  0
   24.0740  -12.0732    0.0000 C   0  0
   25.2804  -14.1770    0.0000 C   0  0
   25.2861  -12.7726    0.0000 C   0  0
   26.4925  -12.0790    0.0000 O   0  0
   26.4857  -14.8780    0.0000 O   0  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
  5  7  1  0
 10 11  1  0
  1 14  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  2  0
  4  8  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 18 19  2  0
 18 21  1  0
M  END
> <Source_Id>
C09727
HMDB01871
LMPK12020003
C09727

> <Synonyms>
(-)-Epicatechin
Epicatechin
LMPK12020003
(-)-Epicatechin

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Epicatechin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <MMDid>
6725

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    5.4194  -12.3049    0.0000 C   0  0  2  0  0  0
    4.7056  -11.8876    0.0000 O   0  0
    5.4159  -13.1359    0.0000 C   0  0  2  0  0  0
    3.9849  -12.3014    0.0000 C   0  0
    4.6987  -13.5428    0.0000 C   0  0
    6.1332  -13.5497    0.0000 O   0  0
    3.9815  -13.1290    0.0000 C   0  0
    3.2677  -11.8842    0.0000 C   0  0
    3.2677  -13.5428    0.0000 C   0  0
    2.5504  -12.3014    0.0000 C   0  0
    2.5504  -13.1290    0.0000 C   0  0
    3.2711  -14.3704    0.0000 O   0  0
    1.8297  -11.8842    0.0000 O   0  0
    6.1401  -11.8911    0.0000 C   0  0
    6.1401  -11.0635    0.0000 C   0  0
    6.8539  -12.3152    0.0000 C   0  0
    6.8608  -10.6566    0.0000 C   0  0
    7.5746  -11.9014    0.0000 C   0  0
    7.5780  -11.0704    0.0000 C   0  0
    6.8642   -9.8324    0.0000 O   0  0
    8.2918  -10.6600    0.0000 O   0  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
  5  7  1  0
 10 11  1  0
  1 14  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 18 19  2  0
M  END
> <Source_Id>
C09728

> <Synonyms>
(+)-Epicatechin
 ent-Epicatechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Epicatechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3

> <MMDid>
6726

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0034    0.0000    0.0000 C   0  0
    0.7172   -0.4138    0.0000 C   0  0
   -0.7138   -0.4172    0.0000 C   0  0
    0.0000    0.8276    0.0000 C   0  0
    1.4310    0.0034    0.0000 C   0  0
   -1.4310   -0.0034    0.0000 C   0  0
    2.1483   -0.4069    0.0000 C   0  0
   -2.1483   -0.4207    0.0000 C   0  0
    2.8655    0.0069    0.0000 C   0  0
   -2.8655   -0.0069    0.0000 C   0  0
    3.5828   -0.4034    0.0000 C   0  0
    2.8621    0.8379    0.0000 C   0  0
   -3.5828   -0.4241    0.0000 C   0  0
   -2.8655    0.8207    0.0000 C   0  0
    4.2966    0.0138    0.0000 C   0  0
   -4.2966   -0.0138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 13 16  2  0
M  END
> <Source_Id>
C09729

> <Synonyms>
alpha-Sinensal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Sinensal

> <Canonical_Smiles>
C\C(=C/C\C=C(/C)\C=C)\CC\C=C(/C)\C=O

> <MMDid>
6727

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    0.0034    0.0000    0.0000 C   0  0
    0.7172   -0.4138    0.0000 C   0  0
   -0.7138   -0.4172    0.0000 C   0  0
    0.0000    0.8276    0.0000 C   0  0
    1.4310    0.0034    0.0000 C   0  0
   -1.4310   -0.0034    0.0000 C   0  0
    2.1483   -0.4069    0.0000 C   0  0
   -2.1483   -0.4207    0.0000 C   0  0
    2.8655    0.0069    0.0000 C   0  0
   -2.8655   -0.0069    0.0000 C   0  0
    3.5828   -0.4034    0.0000 C   0  0
    2.8621    0.8379    0.0000 C   0  0
   -3.5828   -0.4241    0.0000 C   0  0
   -2.8655    0.8207    0.0000 C   0  0
    4.2966    0.0138    0.0000 C   0  0
   -4.2966   -0.0138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 13 16  2  0
M  END
> <Source_Id>
C09730

> <Synonyms>
beta-Sinensal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Sinensal

> <Canonical_Smiles>
C\C(=C/CCC(=C)C=C)\CC\C=C(/C)\C=O

> <MMDid>
6728

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    5.0672  -11.0620    0.0000 C   0  0  2  0  0  0
    5.0638  -11.8895    0.0000 C   0  0  1  0  0  0
    4.3500  -10.6413    0.0000 O   0  0
    4.3431  -12.2999    0.0000 C   0  0
    5.7810  -12.3033    0.0000 O   0  0
    3.6293  -11.0551    0.0000 C   0  0
    3.6259  -11.8826    0.0000 C   0  0
    5.7776  -13.1344    0.0000 C   0  0
    2.9121  -10.6378    0.0000 C   0  0
    2.9121  -12.2964    0.0000 C   0  0
    6.4914  -13.5551    0.0000 C   0  0
    5.0569  -13.5482    0.0000 O   0  0
    2.1983  -11.0551    0.0000 C   0  0
    2.1983  -11.8826    0.0000 C   0  0
    2.9155  -13.1240    0.0000 O   0  0
    6.4879  -14.3792    0.0000 C   0  0
    7.2121  -13.1344    0.0000 C   0  0
    1.4776  -10.6378    0.0000 O   0  0
    7.2052  -14.7930    0.0000 C   0  0
    7.9259  -13.5551    0.0000 C   0  0
    7.9224  -14.3861    0.0000 C   0  0
    7.2017  -15.6240    0.0000 O   0  0
    8.6466  -13.1413    0.0000 O   0  0
    8.6397  -14.7999    0.0000 O   0  0
    5.7879  -10.6482    0.0000 C   0  0
    6.5017  -11.0689    0.0000 C   0  0
    5.7879   -9.8206    0.0000 C   0  0
    7.2224  -10.6551    0.0000 C   0  0
    6.5086   -9.4102    0.0000 C   0  0
    7.2259   -9.8240    0.0000 C   0  0
    7.9328  -11.0758    0.0000 O   0  0
    6.5121   -8.5792    0.0000 O   0  0
    7.9397   -9.4171    0.0000 O   0  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  2  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 13 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
  6  7  2  0
 13 14  1  0
 20 21  1  0
  1 25  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 29 30  1  0
M  END
> <Source_Id>
C09731
HMDB03153

> <Synonyms>
Epigallocatechin 3-gallate
Epigallocatechin gallate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epigallocatechin 3-gallate

> <Canonical_Smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <MMDid>
6729

> <Molecular_Formula>
C22H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.084915

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   -0.6787  -12.1247    0.0000 O   0  0
   -1.3946  -12.5212    0.0000 C   0  0  2  0  0  0
   -0.7047  -13.7645    0.0000 C   0  0  1  0  0  0
   -1.4109  -13.3389    0.0000 C   0  0  1  0  0  0
    0.8775  -12.0540    0.0000 O   0  0
    6.6833  -12.8815    0.0000 C   0  0
    6.6868  -12.0615    0.0000 C   0  0
    7.3929  -13.2946    0.0000 C   0  0
    5.9806  -13.2912    0.0000 C   0  0
    7.3998  -11.6512    0.0000 O   0  0
    5.9806  -11.6477    0.0000 C   0  0
    8.1060  -12.8884    0.0000 C   0  0
    7.3894  -14.1145    0.0000 O   0  0
    5.2675  -12.8815    0.0000 C   0  0
    5.9841  -14.1111    0.0000 O   0  0
    8.1095  -12.0684    0.0000 C   0  0  1  0  0  0
    5.2675  -12.0615    0.0000 C   0  0
    4.5234  -11.6064    0.0000 O   0  0
    3.7034  -12.0650    0.0000 C   0  0  2  0  0  0
    2.9931  -11.6546    0.0000 O   0  0
    3.7034  -12.8849    0.0000 C   0  0  1  0  0  0
    2.2800  -12.0650    0.0000 C   0  0  1  0  0  0
    2.9931  -13.2946    0.0000 C   0  0  2  0  0  0
    4.4165  -13.2946    0.0000 O   0  0
    2.2800  -12.8849    0.0000 C   0  0  2  0  0  0
    1.5704  -11.6512    0.0000 C   0  0
    2.9931  -14.1145    0.0000 O   0  0
    1.5704  -13.2946    0.0000 O   0  0
    8.8218  -11.6593    0.0000 C   0  0
    8.8225  -10.8381    0.0000 C   0  0
    9.5329  -12.0753    0.0000 C   0  0
    9.5398  -10.4353    0.0000 C   0  0
   10.2425  -11.6650    0.0000 C   0  0
   10.2459  -10.8450    0.0000 C   0  0
    9.5432   -9.6154    0.0000 O   0  0
   10.9591  -10.4388    0.0000 O   0  0
   -2.1285  -13.7385    0.0000 O   0  0
   -0.7179  -14.5853    0.0000 O   0  0
    0.0122  -13.3636    0.0000 C   0  0  2  0  0  0
    0.0255  -12.5429    0.0000 C   0  0  1  0  0  0
    0.7157  -13.7876    0.0000 O   0  0
   -2.0975  -12.1002    0.0000 C   0  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 12 16  1  0
 14 17  1  0
 23 25  1  0
 16 29  1  6
  6  7  2  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 29 30  1  0
 29 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 34 36  1  0
 33 34  2  0
 26  5  1  0
  1  2  1  0
  4 37  1  1
  2  4  1  0
  3 38  1  6
  3  4  1  0
  3 39  1  0
 39 40  1  0
 40  5  1  1
 39 41  1  6
 40  1  1  0
  2 42  1  6
M  END
> <Source_Id>
C09732

> <Synonyms>
Eriocitrin
 Eriodictyol 7-O-rutinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eriocitrin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6730

> <Molecular_Formula>
C27H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.174125

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
    0.2069    0.0621    0.0000 C   0  0  1  0  0  0
    0.9276   -0.3483    0.0000 C   0  0  1  0  0  0
    0.9276    0.4793    0.0000 C   0  0  2  0  0  0
   -0.5103   -0.3483    0.0000 C   0  0
   -0.5103    0.4759    0.0000 C   0  0
    1.6483   -0.7621    0.0000 C   0  0
    1.6483    0.8966    0.0000 C   0  0
   -1.2241    0.0724    0.0000 C   0  0
    2.3655   -0.3483    0.0000 C   0  0
    2.3655    0.4793    0.0000 C   0  0
   -1.9448   -0.3345    0.0000 C   0  0
    3.0759   -0.7552    0.0000 C   0  0
   -2.6552    0.0862    0.0000 C   0  0
    3.7931   -0.3448    0.0000 O   0  0
   -3.3759   -0.3241    0.0000 C   0  0
   -2.6483    0.9138    0.0000 C   0  0
   -4.0897    0.0966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  1
  3  7  1  1
  4  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
  2  3  1  0
  9 10  1  0
M  END
> <Source_Id>
C09733

> <Synonyms>
Sirenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sirenin

> <Canonical_Smiles>
C\C(=C/CC[C@]1(C)[C@H]2CCC(=C[C@@H]12)CO)\CO

> <MMDid>
6731

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    4.0566  -11.8796    0.0000 C   0  0
    4.0531  -12.7107    0.0000 C   0  0
    4.7773  -11.4658    0.0000 O   0  0
    3.3428  -11.4624    0.0000 C   0  0
    4.7704  -13.1245    0.0000 C   0  0
    3.3428  -13.1210    0.0000 C   0  0
    5.4911  -11.8865    0.0000 C   0  0  1  0  0  0
    2.6221  -11.8796    0.0000 C   0  0
    3.3428  -10.6348    0.0000 C   0  0
    5.4876  -12.7176    0.0000 C   0  0
    4.7669  -13.9555    0.0000 O   0  0
    2.6221  -12.7107    0.0000 C   0  0
    3.3428  -13.9520    0.0000 O   0  0
    1.9048  -11.4624    0.0000 O   0  0
    1.9048  -13.1210    0.0000 C   0  0
    6.2117  -11.4727    0.0000 C   0  0
    6.9255  -11.8934    0.0000 C   0  0
    6.2117  -10.6451    0.0000 C   0  0
    7.6462  -11.4796    0.0000 C   0  0
    6.9324  -10.2382    0.0000 C   0  0
    7.6497  -10.6520    0.0000 C   0  0
    8.3704  -10.2417    0.0000 O   0  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  8 14  1  0
 12 15  1  0
  7 10  1  0
  8 12  1  0
  7 16  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
 20 21  1  0
M  END
> <Source_Id>
C09734

> <Synonyms>
Farrerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Farrerol

> <Canonical_Smiles>
Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3

> <MMDid>
6732

> <Molecular_Formula>
C17H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.099775

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    5.4180  -12.7152    0.0000 C   0  0  1  0  0  0
    4.7008  -12.2980    0.0000 O   0  0
    5.4145  -13.5462    0.0000 C   0  0  2  0  0  0
    3.9801  -12.7117    0.0000 C   0  0
    4.6939  -13.9566    0.0000 C   0  0
    6.1283  -13.9635    0.0000 O   0  0
    3.9766  -13.5393    0.0000 C   0  0
    3.2663  -12.2945    0.0000 C   0  0
    3.2663  -13.9531    0.0000 C   0  0
    2.5490  -12.7117    0.0000 C   0  0
    2.5490  -13.5393    0.0000 C   0  0
    1.8352  -12.2980    0.0000 O   0  0
    6.1387  -12.3014    0.0000 C   0  0
    6.1387  -11.4738    0.0000 C   0  0
    6.8559  -12.7221    0.0000 C   0  0
    6.8594  -11.0600    0.0000 C   0  0
    7.5766  -12.3083    0.0000 C   0  0
    7.5766  -11.4773    0.0000 C   0  0
    6.8628  -10.2359    0.0000 O   0  0
    8.2939  -11.0669    0.0000 O   0  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  5  7  1  0
 10 11  1  0
  1 13  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 17 18  2  0
M  END
> <Source_Id>
C09735

> <Synonyms>
Fisetinidol
 3,7,3',4'-Tetrahydroxyflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fisetinidol

> <Canonical_Smiles>
O[C@H]1Cc2ccc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <MMDid>
6733

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    5.4171  -12.3125    0.0000 C   0  0  1  0  0  0
    4.6999  -11.8918    0.0000 O   0  0
    5.4137  -13.1401    0.0000 C   0  0  2  0  0  0
    3.9826  -12.3056    0.0000 C   0  0
    4.6930  -13.5504    0.0000 C   0  0  2  0  0  0
    6.1275  -13.5573    0.0000 O   0  0
    3.9792  -13.1366    0.0000 C   0  0
    3.2654  -11.8884    0.0000 C   0  0
    4.6895  -14.3746    0.0000 O   0  0
    3.2654  -13.5470    0.0000 C   0  0
    2.5482  -12.3056    0.0000 C   0  0
    2.5482  -13.1366    0.0000 C   0  0
    1.8344  -11.8953    0.0000 O   0  0
    6.1378  -11.8987    0.0000 C   0  0
    6.1378  -11.0711    0.0000 C   0  0
    6.8551  -12.3194    0.0000 C   0  0
    6.8585  -10.6573    0.0000 C   0  0
    7.5758  -11.9056    0.0000 C   0  0
    7.5758  -11.0746    0.0000 C   0  0
    6.8620   -9.8297    0.0000 O   0  0
    8.2930  -10.6642    0.0000 O   0  0
  5  9  1  1
  7 10  1  0
  8 11  2  0
 10 12  2  0
 11 13  1  0
  5  7  1  0
 11 12  1  0
  1 14  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 18 19  2  0
M  END
> <Source_Id>
C09736

> <Synonyms>
Fisetinidol-4beta-ol
 Fisetinin-3,4-diol
 5-Deoxyleucocyanidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fisetinidol-4beta-ol

> <Canonical_Smiles>
O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <MMDid>
6734

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   16.2473  -14.5324    0.0000 C   0  0  1  0  0  0
   16.4576  -15.3290    0.0000 C   0  0
   16.9335  -14.0842    0.0000 C   0  0
   15.5335  -14.9462    0.0000 C   0  0  1  0  0  0
   16.2473  -13.7014    0.0000 C   0  0
   17.2818  -15.3704    0.0000 C   0  0  1  0  0  0
   17.5749  -14.6014    0.0000 C   0  0
   14.8128  -14.5290    0.0000 C   0  0
   15.5335  -15.7738    0.0000 C   0  0
   15.5335  -13.2876    0.0000 C   0  0
   16.9645  -13.2911    0.0000 C   0  0
   17.7301  -16.0669    0.0000 C   0  0
   14.8128  -13.7014    0.0000 C   0  0
   18.5576  -16.0255    0.0000 C   0  0
   17.3542  -16.8049    0.0000 C   0  0
   14.0956  -13.2876    0.0000 O   0  0
  1  2  1  1
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  1  1
  8 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
  6  7  1  0
 10 13  1  0
M  END
> <Source_Id>
C09737

> <Synonyms>
Solavetivone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solavetivone

> <Canonical_Smiles>
C[C@@H]1CC(=O)C=C(C)[C@]12CC[C@H](C2)C(=C)C

> <MMDid>
6735

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    5.0254  -11.5259    0.0000 C   0  0
    5.2274  -10.9718    0.0000 O   0  0
    3.3708  -13.5083    0.0000 C   0  0
    4.1895  -13.0042    0.0000 O   0  0
    3.3708  -14.3250    0.0000 C   0  0
    2.6647  -13.1000    0.0000 O   0  0
    7.4625  -12.3542    0.0000 O   0  0
    8.2769  -11.9166    0.0000 C   0  0
    8.9706  -12.3167    0.0000 C   0  0
    8.2769  -11.1125    0.0000 O   0  0
    5.9565  -11.5359    0.0000 C   0  0  2  0  0  0
    5.2704  -11.9269    0.0000 C   0  0  1  0  0  0
    5.9599  -10.7506    0.0000 C   0  0  1  0  0  0
    4.5912  -11.5324    0.0000 C   0  0  2  0  0  0
    6.7334  -11.9151    0.0000 C   0  0  1  0  0  0
    5.2635  -12.7129    0.0000 C   0  0
    6.7453  -10.7472    0.0000 C   0  0  1  0  0  0
    5.2773  -10.3527    0.0000 O   0  0
    4.5946  -10.7437    0.0000 C   0  0  2  0  0  0
    3.9121  -11.9235    0.0000 C   0  0
    4.5843  -12.3185    0.0000 C   0  0
    7.3045  -10.1956    0.0000 O   0  0
    3.9121  -10.3492    0.0000 C   0  0
    3.2294  -11.5324    0.0000 C   0  0  1  0  0  0
    3.2294  -10.7437    0.0000 C   0  0
    2.5392  -11.9235    0.0000 O   0  0
    2.5392  -10.3492    0.0000 C   0  0
    1.8642  -11.5359    0.0000 C   0  0
    1.1851  -11.9269    0.0000 C   0  0
    1.8608  -10.7472    0.0000 O   0  0
    0.4948  -11.5393    0.0000 C   0  0
   -0.1802  -11.9304    0.0000 C   0  0
    0.4948  -10.7506    0.0000 C   0  0
  3  4  1  0
  3  5  1  0
  1  2  1  0
  3  6  2  0
  8 10  2  0
  7  8  1  0
  8  9  1  0
 11 12  1  0
 11 13  1  0
 11  2  1  6
 12 14  1  0
 12 15  1  0
 12 16  1  1
 13 17  1  0
 13 18  1  6
 14 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  6
 19 23  1  1
 20 24  1  0
 21  4  1  0
 23 25  2  0
 24 26  1  6
 25 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 15 17  1  0
 18 19  1  0
 24 25  1  0
 15  7  1  1
 11  1  1  0
M  END
> <Source_Id>
C09738

> <Synonyms>
T-2 Toxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
T-2 Toxin

> <Canonical_Smiles>
CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@@]34CO4)C=C1C

> <MMDid>
6736

> <Molecular_Formula>
C24H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.220285

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   10.2936   -9.8720    0.0000 C   0  0
    9.5805   -9.4602    0.0000 C   0  0  1  0  0  0
    9.5839   -8.6359    0.0000 C   0  0  1  0  0  0
    8.8776   -9.8685    0.0000 C   0  0  2  0  0  0
    9.5736  -10.2810    0.0000 C   0  0
   10.3005   -8.2234    0.0000 C   0  0
    8.8776   -8.2199    0.0000 C   0  0
    9.5770   -7.8116    0.0000 O   0  0
    8.1568   -9.4602    0.0000 C   0  0
    8.8776  -10.6997    0.0000 C   0  0
    8.1568   -8.6359    0.0000 C   0  0
   11.0180   -8.6428    0.0000 C   0  0
   11.0213   -9.4673    0.0000 C   0  0
   11.8033   -9.7167    0.0000 C   0  0
   12.2854   -9.0479    0.0000 C   0  0
   11.7979   -8.3830    0.0000 O   0  0
   12.0699  -10.5210    0.0000 C   0  0
  3  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  1
  7 11  1  0
 12  6  1  0
  9 11  1  0
  1  2  1  0
  1 13  1  0
  2  3  1  0
  2  4  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  2  5  1  1
 14 17  1  0
M  END
> <Source_Id>
C09739

> <Synonyms>
Tetradymol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetradymol

> <Canonical_Smiles>
C[C@H]1CCC[C@]2(O)Cc3occ(C)c3C[C@]12C

> <MMDid>
6737

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   -0.0414   -0.1483    0.0000 C   0  0  1  0  0  0
    0.6793   -0.5655    0.0000 C   0  0  1  0  0  0
   -0.0345    0.6862    0.0000 C   0  0  2  0  0  0
   -0.0345   -0.9793    0.0000 C   0  0
   -0.7448   -0.5621    0.0000 C   0  0
    1.4000   -0.1517    0.0000 C   0  0
    0.6862    1.0931    0.0000 C   0  0
   -0.7448    1.0966    0.0000 C   0  0
   -0.0414    1.5138    0.0000 C   0  0
   -1.4655   -0.1448    0.0000 C   0  0
   -0.5379   -1.3621    0.0000 C   0  0
   -1.1724   -1.2724    0.0000 C   0  0
    1.4034    0.6793    0.0000 C   0  0
    2.1172   -0.5690    0.0000 C   0  0
   -1.4655    0.6862    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  2  4  1  6
  7 13  1  0
 10 15  1  0
M  END
> <Source_Id>
C09740

> <Synonyms>
Thujopsene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thujopsene

> <Canonical_Smiles>
CC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@@H]13

> <MMDid>
6738

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    3.7292  -12.3875    0.0000 C   0  0
    4.1853  -11.7958    0.0000 O   0  0
    6.1208  -13.2083    0.0000 O   0  0
    6.8853  -12.7625    0.0000 C   0  0
    7.5748  -13.1625    0.0000 C   0  0
    6.8853  -11.9708    0.0000 O   0  0
    4.6246  -12.4082    0.0000 C   0  0  2  0  0  0
    3.9455  -12.7922    0.0000 C   0  0  1  0  0  0
    4.6280  -11.6305    0.0000 C   0  0  1  0  0  0
    3.2739  -12.4055    0.0000 C   0  0  2  0  0  0
    5.3955  -12.8047    0.0000 C   0  0  1  0  0  0
    3.9386  -13.5589    0.0000 C   0  0
    5.4030  -11.6270    0.0000 C   0  0
    3.9524  -11.2394    0.0000 O   0  0
    3.2774  -11.6236    0.0000 C   0  0  2  0  0  0
    2.6126  -12.7888    0.0000 C   0  0
    3.2705  -13.1722    0.0000 C   0  0
    2.6126  -11.2360    0.0000 C   0  0
    1.9334  -12.4055    0.0000 C   0  0
    1.9334  -11.6236    0.0000 C   0  0
    1.2626  -11.2360    0.0000 C   0  0
  1  2  1  0
  4  6  2  0
  4  5  1  0
  3  4  1  0
  7  8  1  0
  7  9  1  0
  7  2  1  6
  8 10  1  0
  8 11  1  0
  8 12  1  1
  9 13  1  6
  9 14  1  0
 10 15  1  0
 10 16  1  0
 10 17  1  6
 15 18  1  1
 16 19  1  0
 18 20  2  0
 20 21  1  0
 11 13  1  0
 14 15  1  0
 19 20  1  0
 11  3  1  1
  7  1  1  0
M  END
> <Source_Id>
C09741

> <Synonyms>
Trichodermin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichodermin

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@@]24CO4

> <MMDid>
6739

> <Molecular_Formula>
C17H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.16746

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    2.9958  -12.3833    0.0000 C   0  0
    3.4936  -11.8542    0.0000 O   0  0
    5.4417  -13.2833    0.0000 O   0  0
    6.2562  -12.8500    0.0000 C   0  0
    6.9456  -13.2458    0.0000 C   0  0
    6.2562  -12.0458    0.0000 O   0  0
    7.6289  -13.2500    0.0000 C   0  0
    8.2221  -12.8048    0.0000 C   0  0
    4.0151  -12.4058    0.0000 C   0  0  2  0  0  0
    3.3366  -12.7969    0.0000 C   0  0  1  0  0  0
    4.0185  -11.6281    0.0000 C   0  0  1  0  0  0
    2.6651  -12.4024    0.0000 C   0  0  2  0  0  0
    4.7970  -12.8059    0.0000 C   0  0  1  0  0  0
    3.3297  -13.5711    0.0000 C   0  0
    4.7962  -11.6247    0.0000 C   0  0
    3.3435  -11.2296    0.0000 O   0  0
    2.6685  -11.6212    0.0000 C   0  0  2  0  0  0
    1.9894  -12.7934    0.0000 C   0  0
    2.6582  -13.1767    0.0000 C   0  0
    1.9894  -11.2262    0.0000 C   0  0
    1.3151  -12.4024    0.0000 C   0  0
    1.3151  -11.6212    0.0000 C   0  0
    0.6393  -12.7934    0.0000 O   0  0
    0.6393  -11.2262    0.0000 C   0  0
  1  2  1  0
  5  7  2  0
  4  5  1  0
  7  8  1  0
  3  4  1  0
  4  6  2  0
  9 10  1  0
  9 11  1  0
  9  2  1  6
 10 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  1  6
 11 16  1  0
 12 17  1  0
 12 18  1  0
 12 19  1  6
 17 20  1  1
 18 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 13 15  1  0
 16 17  1  0
 21 22  1  0
 13  3  1  1
  9  1  1  0
M  END
> <Source_Id>
C09742

> <Synonyms>
Trichothecin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichothecin

> <Canonical_Smiles>
C\C=C/C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]24CO4

> <MMDid>
6740

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
    5.0456  -12.3755    0.0000 C   0  0  1  0  0  0
    5.7568  -11.9699    0.0000 C   0  0
    5.0456  -13.2047    0.0000 C   0  0
    5.0456  -10.7276    0.0000 C   0  0  1  0  0  0
    5.7568  -11.1408    0.0000 C   0  0
    5.7568  -13.6111    0.0000 C   0  0
    5.0456   -9.9018    0.0000 C   0  0
    6.4714  -13.1978    0.0000 C   0  0
    5.7602  -14.4367    0.0000 C   0  0
    6.4680  -12.3686    0.0000 O   0  0
    7.1861  -13.6077    0.0000 O   0  0
    4.3281  -11.9661    0.0000 C   0  0
    4.3309  -11.1408    0.0000 C   0  0  2  0  0  0
    3.5453  -10.8796    0.0000 C   0  0
    3.0585  -11.5471    0.0000 C   0  0
    3.5409  -12.2179    0.0000 C   0  0
    3.2749  -13.0308    0.0000 C   0  0
  3  6  2  0
  4  7  1  6
  6  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
  4  5  1  0
 12  1  1  0
  1  2  1  0
  1  3  1  1
 13  4  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 12  2  0
  2  5  1  0
 16 17  1  0
M  END
> <Source_Id>
C09743

> <Synonyms>
Valerenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valerenic acid

> <Canonical_Smiles>
C[C@@H]1CC[C@@H](\C=C(\C)/C(=O)O)C2=C(C)CC[C@H]12

> <MMDid>
6741

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.2724   -0.1034    0.0000 C   0  0  1  0  0  0
   -0.2690    0.7276    0.0000 C   0  0
    0.4448   -0.5172    0.0000 C   0  0
   -0.9828   -0.5172    0.0000 C   0  0  1  0  0  0
   -0.2793   -0.9276    0.0000 C   0  0
   -0.9828    1.1414    0.0000 C   0  0
    0.4517    1.1414    0.0000 C   0  0
    1.1655   -0.1103    0.0000 C   0  0
   -1.7000   -0.1034    0.0000 C   0  0
   -0.9828   -1.3448    0.0000 C   0  0
   -1.7000    0.7276    0.0000 C   0  0
    1.1690    0.7207    0.0000 C   0  0
    1.8793   -0.5207    0.0000 C   0  0
   -2.4172    1.1448    0.0000 O   0  0
    2.5966   -0.1069    0.0000 C   0  0
    1.8793   -1.3483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  6 11  1  0
  7 12  1  0
  8 13  2  0
 11 14  2  0
 13 15  1  0
 13 16  1  0
  8 12  1  0
  9 11  1  0
M  END
> <Source_Id>
C09744

> <Synonyms>
alpha-Vetivone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Vetivone

> <Canonical_Smiles>
C[C@@H]1CC(=O)C=C2CCC(=C(C)C)C[C@@]12C

> <MMDid>
6742

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.1069    0.1759    0.0000 C   0  0  2  0  0  0
    0.1034   -0.6207    0.0000 C   0  0
    0.5793    0.6241    0.0000 C   0  0
   -0.8207   -0.2379    0.0000 C   0  0  1  0  0  0
   -0.1069    1.0069    0.0000 C   0  0
    0.9276   -0.6621    0.0000 C   0  0
    1.2207    0.1069    0.0000 C   0  0
   -1.5414    0.1793    0.0000 C   0  0
   -0.8207   -1.0655    0.0000 C   0  0
   -0.8207    1.4207    0.0000 C   0  0
    0.6103    1.4172    0.0000 C   0  0
    1.3759   -1.3586    0.0000 C   0  0
   -1.5414    1.0069    0.0000 C   0  0
    1.0000   -2.0966    0.0000 C   0  0
    2.2034   -1.3172    0.0000 C   0  0
   -2.2586    1.4207    0.0000 O   0  0
  1  2  1  6
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
  6  7  1  0
 10 13  1  0
M  END
> <Source_Id>
C09745

> <Synonyms>
beta-Vetivone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Vetivone

> <Canonical_Smiles>
C[C@@H]1CC(=O)C=C(C)[C@@]12CCC(=C(C)C)C2

> <MMDid>
6743

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
    4.6867  -10.9307    0.0000 C   0  0  1  0  0  0
    4.0049  -11.3250    0.0000 C   0  0  1  0  0  0
    4.6902  -10.1343    0.0000 C   0  0  1  0  0  0
    4.0640  -10.3662    0.0000 O   0  0
    3.3181  -10.9273    0.0000 C   0  0  2  0  0  0
    5.4756  -11.3264    0.0000 C   0  0  1  0  0  0
    3.9980  -12.1139    0.0000 C   0  0
    5.4833  -10.1343    0.0000 C   0  0
    4.0117   -9.7406    0.0000 O   0  0
    3.3216  -10.1308    0.0000 C   0  0  2  0  0  0
    2.6320  -11.3216    0.0000 C   0  0
    3.5745  -11.6459    0.0000 C   0  0
    2.6320   -9.7372    0.0000 C   0  0
    1.9460  -10.9273    0.0000 C   0  0
    1.9460  -10.1308    0.0000 C   0  0
    6.1985  -11.6911    0.0000 O   0  0
    6.8936  -11.2875    0.0000 C   0  0
    7.5872  -11.6876    0.0000 C   0  0
    6.8936  -10.4876    0.0000 O   0  0
    7.5872  -12.4875    0.0000 C   0  0
    6.8936  -12.8918    0.0000 C   0  0
    6.8936  -13.6917    0.0000 C   0  0
    6.1958  -14.0876    0.0000 C   0  0
    5.5064  -13.6917    0.0000 O   0  0
    4.8169  -14.0876    0.0000 C   0  0
    4.1191  -13.6917    0.0000 C   0  0
    3.4255  -14.0876    0.0000 C   0  0  2  0  0  0
    2.7318  -13.6917    0.0000 C   0  0  2  0  0  0
    2.0381  -14.0876    0.0000 O   0  0
    2.7318  -12.8918    0.0000 C   0  0
    2.0381  -12.4875    0.0000 O   0  0
    3.4257  -12.4868    0.0000 O   0  0
    3.4255  -14.8875    0.0000 C   0  0
    1.2541   -9.7334    0.0000 C   0  0
    6.1948  -14.9042    0.0000 O   0  0
    3.6908  -10.9424    0.0000 C   0  0
  6 16  1  1
  1  2  1  0
 16 17  1  0
  1  3  1  0
 17 18  1  0
  1  4  1  6
 17 19  2  0
 18 20  2  0
  2  5  1  0
 20 21  1  0
  2  6  1  0
 21 22  2  0
  2  7  1  1
 22 23  1  0
  3  8  1  6
 23 24  1  0
  3  9  1  0
 24 25  1  0
  5 10  1  0
 25 26  1  0
  5 11  1  0
 26 27  1  0
  5 12  1  6
 27 28  1  0
 10 13  1  1
 11 14  1  0
 13 15  2  0
 15 34  1  0
 28 29  1  6
  6  8  1  0
 28 30  1  0
 30 32  1  0
  9 10  1  0
 30 31  2  0
 14 15  1  0
 12 32  1  0
 27 33  1  1
 23 35  2  0
  1 36  1  0
  4 36  1  0
M  END
> <Source_Id>
C09746

> <Synonyms>
Verrucarin A
 Muconomycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Verrucarin A

> <Canonical_Smiles>
C[C@@H]1CCOC(=O)\C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]35CO5

> <MMDid>
6744

> <Molecular_Formula>
C27H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.220285

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    4.5168  -12.2196    0.0000 C   0  0
    4.8521  -11.5987    0.0000 O   0  0
    5.4473  -12.2078    0.0000 C   0  0  2  0  0  0
    4.7722  -12.5918    0.0000 C   0  0  1  0  0  0
    5.4508  -11.4224    0.0000 C   0  0  2  0  0  0
    4.0992  -12.2009    0.0000 C   0  0  2  0  0  0
    6.2473  -12.5960    0.0000 C   0  0
    4.7653  -13.3668    0.0000 C   0  0
    4.7791  -11.0274    0.0000 O   0  0
    6.2292  -11.4224    0.0000 C   0  0  1  0  0  0
    4.1027  -11.4155    0.0000 C   0  0  2  0  0  0
    3.4269  -12.5884    0.0000 C   0  0  1  0  0  0
    4.3056  -13.0009    0.0000 C   0  0
    6.7857  -10.8659    0.0000 O   0  0
    3.4269  -11.0239    0.0000 C   0  0
    2.7520  -12.2009    0.0000 C   0  0
    2.8643  -13.1406    0.0000 O   0  0
    3.9431  -13.6065    0.0000 O   0  0
    2.7520  -11.4155    0.0000 C   0  0
    2.0721  -12.5884    0.0000 O   0  0
    2.0721  -11.0239    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  6
  4  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  6
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  6
 10 14  1  6
 11 15  1  1
 12 16  1  0
 12 17  1  6
 13 18  1  0
 15 19  2  0
 16 20  2  0
 19 21  1  0
  7 10  1  0
  9 11  1  0
 16 19  1  0
  3  1  1  0
M  END
> <Source_Id>
C09747
LMPR0103180002

> <Synonyms>
Vomitoxin
 Deoxynivalenol
LMPR0103180002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Vomitoxin

> <Canonical_Smiles>
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O

> <MMDid>
6745

> <Molecular_Formula>
C15H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.12599

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   12.9250   -8.1906    0.0000 C   0  0  2  0  0  0
   13.6457   -7.7768    0.0000 C   0  0  2  0  0  0
   12.9216   -9.0217    0.0000 C   0  0  2  0  0  0
   12.2078   -7.7734    0.0000 C   0  0
   12.9181   -7.3630    0.0000 C   0  0
   14.3629   -8.1975    0.0000 C   0  0
   14.2284   -7.1872    0.0000 C   0  0
   13.6388   -6.9458    0.0000 O   0  0
   12.2078   -9.4320    0.0000 C   0  0
   13.6388   -9.4355    0.0000 C   0  0
   11.4905   -8.1906    0.0000 C   0  0
   14.3595   -9.0251    0.0000 C   0  0
   15.0802   -7.7837    0.0000 C   0  0
   14.2250   -6.3561    0.0000 O   0  0
   11.4905   -9.0217    0.0000 C   0  0
   12.6181  -10.1493    0.0000 C   0  0
   11.7871  -10.1493    0.0000 C   0  0
   15.7974   -8.2044    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
 13 18  2  0
 10 12  1  0
 11 15  1  0
M  END
> <Source_Id>
C09748

> <Synonyms>
Warburganal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Warburganal

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@]2(O)C=O

> <MMDid>
6746

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
    5.8552   -7.6868    0.0000 C   0  0
    5.6483   -7.0620    0.0000 C   0  0
    5.1538   -6.6784    0.0000 C   0  0  2  0  0  0
    6.6636   -7.6937    0.0000 C   0  0
    5.8655   -6.2847    0.0000 C   0  0
    4.7427   -7.0418    0.0000 C   0  0
    4.4120   -6.6383    0.0000 C   0  0
    5.1503   -5.8667    0.0000 C   0  0
    7.0780   -6.9999    0.0000 C   0  0
    7.0677   -8.4020    0.0000 C   0  0
    6.6808   -6.2916    0.0000 C   0  0
    4.0877   -7.4265    0.0000 C   0  0
    4.7358   -7.8537    0.0000 C   0  0
    4.0317   -8.2578    0.0000 C   0  0
    5.4407   -8.2681    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
  3  5  1  0
  7 12  1  0
  9 11  1  0
M  END
> <Source_Id>
C09749

> <Synonyms>
alpha-Ylangene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Ylangene

> <Canonical_Smiles>
CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13

> <MMDid>
6747

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   33.4411  -17.4357    0.0000 C   0  0  1  0  0  0
   32.2290  -16.7306    0.0000 C   0  0  2  0  0  0
   34.6534  -16.7306    0.0000 C   0  0
   33.4411  -18.8404    0.0000 C   0  0
   31.0226  -17.4300    0.0000 C   0  0
   32.2231  -15.3319    0.0000 C   0  0
   35.8655  -17.4357    0.0000 C   0  0
   34.6534  -19.5338    0.0000 C   0  0
   29.8103  -16.7249    0.0000 C   0  0
   35.8655  -18.8404    0.0000 C   0  0
   28.5982  -17.4243    0.0000 C   0  0
   37.0835  -19.5338    0.0000 C   0  0
   27.3918  -16.7190    0.0000 C   0  0
   26.1797  -17.4183    0.0000 C   0  0
   27.3918  -15.3203    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
  8 10  1  0
M  END
> <Source_Id>
C09750
LMPR0103060002

> <Synonyms>
Zingiberene
 alpha-Zingiberene
LMPR0103060002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Zingiberene

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1

> <MMDid>
6748

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    5.4165  -11.8876    0.0000 C   0  0  1  0  0  0
    4.7061  -11.4669    0.0000 O   0  0
    5.4130  -12.7186    0.0000 C   0  0  2  0  0  0
    3.9855  -11.8807    0.0000 C   0  0
    4.6958  -13.1255    0.0000 C   0  0
    6.1303  -13.1324    0.0000 O   0  0
    3.9820  -12.7117    0.0000 C   0  0
    3.2682  -11.4669    0.0000 C   0  0
    4.6924  -13.9566    0.0000 O   0  0
    3.2682  -13.1221    0.0000 C   0  0
    2.5475  -11.8807    0.0000 C   0  0
    2.5475  -12.7117    0.0000 C   0  0
    1.8303  -11.4635    0.0000 O   0  0
    6.1372  -11.4738    0.0000 C   0  0
    6.8510  -11.8945    0.0000 C   0  0
    6.1406  -10.6462    0.0000 C   0  0
    7.5717  -11.4842    0.0000 C   0  0
    6.8579  -10.2393    0.0000 C   0  0
    7.5751  -10.6531    0.0000 C   0  0
    8.2958  -10.2428    0.0000 O   0  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  2  0
 10 12  2  0
 11 13  1  0
  5  7  1  0
 11 12  1  0
  1 14  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 18 19  1  0
M  END
> <Source_Id>
C09751

> <Synonyms>
Garbanzol
 3,7,4'-Trihydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Garbanzol

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c3ccc(O)cc3

> <MMDid>
6749

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    4.5133  -13.3398    0.0000 C   0  0
    4.5167  -12.5122    0.0000 C   0  0
    5.2305  -13.7570    0.0000 C   0  0
    3.7995  -13.7536    0.0000 C   0  0
    3.7995  -12.0949    0.0000 C   0  0
    5.2374  -12.0984    0.0000 O   0  0
    5.9512  -13.3467    0.0000 C   0  0
    5.2270  -14.5811    0.0000 O   0  0
    3.0857  -13.3398    0.0000 C   0  0
    3.8029  -14.5777    0.0000 O   0  0
    3.0857  -12.5122    0.0000 C   0  0
    3.7995  -11.2708    0.0000 C   0  0
    5.9546  -12.5191    0.0000 C   0  0  1  0  0  0
    2.3684  -12.1018    0.0000 O   0  0
    4.5167  -10.8570    0.0000 C   0  0
    4.5167  -10.0329    0.0000 C   0  0
    5.2305   -9.6191    0.0000 C   0  0
    3.7995   -9.6191    0.0000 C   0  0
    6.6753  -12.1053    0.0000 C   0  0
    7.3926  -12.5225    0.0000 C   0  0
    6.6753  -11.2777    0.0000 C   0  0
    8.1133  -12.1087    0.0000 C   0  0
    7.3960  -10.8639    0.0000 C   0  0
    8.1133  -11.2811    0.0000 C   0  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
  7 13  1  0
  9 11  1  0
 13 19  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source_Id>
C09752

> <Synonyms>
Glabranin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glabranin

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3)C

> <MMDid>
6750

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    4.5212  -12.5092    0.0000 C   0  0
    4.5178  -13.3368    0.0000 C   0  0
    3.8040  -12.0954    0.0000 C   0  0
    5.2419  -12.0988    0.0000 O   0  0
    5.2350  -13.7574    0.0000 C   0  0
    3.8040  -13.7540    0.0000 C   0  0
    3.0833  -12.5092    0.0000 C   0  0
    3.8074  -11.2678    0.0000 C   0  0
    5.9592  -12.5161    0.0000 C   0  0  1  0  0  0
    5.9557  -13.3436    0.0000 C   0  0  1  0  0  0
    5.2316  -14.5885    0.0000 O   0  0
    3.0833  -13.3368    0.0000 C   0  0
    3.8074  -14.5850    0.0000 O   0  0
    2.3695  -12.0954    0.0000 O   0  0
    4.5247  -10.8505    0.0000 C   0  0
    6.6730  -13.7643    0.0000 O   0  0
    4.5281  -10.0230    0.0000 C   0  0
    5.2454   -9.6126    0.0000 C   0  0
    3.8074   -9.6092    0.0000 C   0  0
    6.6799  -12.1057    0.0000 C   0  0
    7.3936  -12.5230    0.0000 C   0  0
    6.6799  -11.2781    0.0000 C   0  0
    8.1109  -12.1126    0.0000 C   0  0
    7.4005  -10.8643    0.0000 C   0  0
    8.1143  -11.2850    0.0000 C   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 15 17  2  0
 17 18  1  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
  9 20  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
C09753

> <Synonyms>
Glepidotin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glepidotin B

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c3ccccc3)C

> <MMDid>
6751

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    4.8344  -11.4499    0.0000 C   0  0
    4.1206  -11.8568    0.0000 C   0  0
    5.5482  -11.8568    0.0000 C   0  0
    4.8344  -10.6223    0.0000 C   0  0
    4.1240  -12.6740    0.0000 O   0  0
    3.4068  -11.4499    0.0000 C   0  0
    6.2585  -11.4499    0.0000 C   0  0
    5.5482  -12.6775    0.0000 O   0  0
    4.1206  -10.2085    0.0000 C   0  0
    5.5482  -10.2085    0.0000 O   0  0
    3.2999  -13.1568    0.0000 C   0  0  1  0  0  0
    3.4068  -10.6223    0.0000 C   0  0
    6.2585  -10.6292    0.0000 C   0  0
    3.2999  -13.9775    0.0000 C   0  0  1  0  0  0
    2.5930  -12.7430    0.0000 O   0  0
    2.6964  -10.2120    0.0000 O   0  0
    6.9689  -10.2154    0.0000 C   0  0
    2.5930  -14.3878    0.0000 C   0  0  1  0  0  0
    4.0102  -14.3844    0.0000 O   0  0
    1.8792  -13.1568    0.0000 C   0  0  2  0  0  0
    7.6792  -10.6292    0.0000 C   0  0
    6.9689   -9.3982    0.0000 C   0  0
    1.8792  -13.9775    0.0000 C   0  0  2  0  0  0
    2.5930  -15.2085    0.0000 O   0  0
    1.1723  -12.7430    0.0000 C   0  0
    8.3895  -10.2189    0.0000 C   0  0
    7.6792   -8.9878    0.0000 C   0  0
    1.1723  -14.3878    0.0000 O   0  0
    8.3895   -9.3982    0.0000 C   0  0
    9.0999   -8.9878    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
 11  5  1  1
  6 12  1  0
  7 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  6
 15 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 20 25  1  6
 21 26  1  0
 22 27  2  0
 23 28  1  1
 26 29  2  0
 29 30  1  0
  9 12  2  0
 20 23  1  0
 27 29  1  0
M  END
> <Source_Id>
C09754

> <Synonyms>
Glycyphyllin
 Phloretin 2'-O-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycyphyllin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6752

> <Molecular_Formula>
C21H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.142035

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   27.0200  -15.9600    0.0000 C   0  0  2  0  0  0
   27.0200  -17.3600    0.0000 C   0  0  2  0  0  0
   28.2100  -18.0600    0.0000 C   0  0  1  0  0  0
   29.4700  -17.3600    0.0000 C   0  0  2  0  0  0
   29.4700  -15.9600    0.0000 C   0  0  1  0  0  0
   28.2100  -15.2600    0.0000 O   0  0
   30.6600  -18.0600    0.0000 O   0  0
   31.8500  -17.3600    0.0000 C   0  0
   31.8500  -15.9600    0.0000 C   0  0
   30.6600  -15.2600    0.0000 O   0  0
   33.1100  -18.0600    0.0000 C   0  0
   34.3000  -17.3600    0.0000 C   0  0
   34.3000  -15.9600    0.0000 C   0  0
   33.1100  -15.2600    0.0000 C   0  0
   35.4900  -18.0600    0.0000 C   0  0
   36.7500  -17.3600    0.0000 C   0  0
   36.7500  -15.9600    0.0000 C   0  0  2  0  0  0
   35.4900  -15.2600    0.0000 O   0  0
   35.4900  -19.4600    0.0000 O   0  0
   33.1100  -19.4600    0.0000 O   0  0
   25.8300  -15.2600    0.0000 C   0  0
   37.9400  -15.2600    0.0000 C   0  0
   25.8300  -18.0600    0.0000 O   0  0
   28.2100  -19.4600    0.0000 O   0  0
   24.6400  -15.9600    0.0000 O   0  0
   23.4500  -15.2600    0.0000 C   0  0  2  0  0  0
   23.4500  -13.8600    0.0000 O   0  0
   22.1900  -13.1600    0.0000 C   0  0  2  0  0  0
   21.0000  -13.8600    0.0000 C   0  0  1  0  0  0
   21.0000  -15.2600    0.0000 C   0  0  2  0  0  0
   22.1900  -15.9600    0.0000 C   0  0  1  0  0  0
   39.2000  -15.9600    0.0000 C   0  0
   40.3900  -15.2600    0.0000 C   0  0
   40.3900  -13.8600    0.0000 C   0  0
   39.2000  -13.1600    0.0000 C   0  0
   37.9400  -13.8600    0.0000 C   0  0
   39.2000  -11.7600    0.0000 O   0  0
   41.5800  -13.1600    0.0000 O   0  0
   42.8400  -13.8600    0.0000 C   0  0
   19.8100  -15.9600    0.0000 O   0  0
   22.1900  -17.3600    0.0000 O   0  0
   22.1900  -11.7600    0.0000 C   0  0
   19.8100  -13.1600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  1
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 15 19  2  0
 11 20  1  0
  1 21  1  1
 17 22  1  6
  4  7  1  6
  2 23  1  6
  3 24  1  1
 21 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 22 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 22 36  1  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 30 40  1  6
 31 41  1  6
 28 42  1  6
 29 43  1  1
M  END
> <Source_Id>
C09755

> <Synonyms>
Hesperidin
 Hesperetin 7-O-rutinoside
 Ciratin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hesperidin

> <Canonical_Smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <MMDid>
6753

> <Molecular_Formula>
C28H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.189775

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    3.9824  -12.5001    0.0000 C   0  0
    3.9790  -13.3311    0.0000 C   0  0
    4.7031  -12.0932    0.0000 O   0  0
    3.2686  -12.0898    0.0000 C   0  0
    4.6962  -13.7484    0.0000 C   0  0
    3.2686  -13.7484    0.0000 C   0  0
    5.4169  -12.5070    0.0000 C   0  0  1  0  0  0
    2.5480  -12.5001    0.0000 C   0  0
    5.4135  -13.3380    0.0000 C   0  0
    4.6928  -14.5794    0.0000 O   0  0
    2.5480  -13.3311    0.0000 C   0  0
    3.2686  -14.5760    0.0000 O   0  0
    1.8273  -12.0898    0.0000 O   0  0
    6.1376  -12.0967    0.0000 C   0  0
    6.1376  -11.2691    0.0000 C   0  0
    6.8514  -12.5139    0.0000 C   0  0
    6.8583  -10.8553    0.0000 C   0  0
    7.5721  -12.1070    0.0000 C   0  0
    7.5755  -11.2760    0.0000 C   0  0
    6.8618  -10.0277    0.0000 O   0  0
    8.2962  -10.8622    0.0000 O   0  0
    7.5824   -9.6174    0.0000 C   0  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  7  9  1  0
  8 11  1  0
  7 14  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 18 19  2  0
M  END
> <Source_Id>
C09756

> <Synonyms>
Homoeriodictyol
 Eriodictyol 3'-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homoeriodictyol

> <Canonical_Smiles>
COc1cc(ccc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
6754

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    4.5186  -12.3648    0.0000 C   0  0
    4.5152  -13.1924    0.0000 C   0  0
    5.2393  -11.9510    0.0000 O   0  0
    3.8014  -11.9475    0.0000 C   0  0
    5.2324  -13.6096    0.0000 C   0  0
    3.8014  -13.6061    0.0000 C   0  0
    5.9566  -12.3717    0.0000 C   0  0  1  0  0  0
    3.0876  -12.3648    0.0000 C   0  0
    5.9531  -13.1992    0.0000 C   0  0
    3.0876  -13.1924    0.0000 C   0  0
    2.3704  -11.9544    0.0000 O   0  0
    6.6773  -11.9579    0.0000 C   0  0
    7.3945  -12.3751    0.0000 C   0  0
    6.6773  -11.1268    0.0000 C   0  0
    8.1117  -11.9613    0.0000 C   0  0
    7.3980  -10.7165    0.0000 C   0  0
    8.1152  -11.1337    0.0000 C   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  8 11  1  0
  7  9  1  0
  8 10  1  0
  7 12  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
C09757

> <Synonyms>
7-Hydroxyflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxyflavan

> <Canonical_Smiles>
Oc1ccc2CC[C@H](Oc2c1)c3ccccc3

> <MMDid>
6755

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    5.6054  -12.4959    0.0000 C   0  0  1  0  0  0
    4.5246  -11.6986    0.0000 C   0  0  2  0  0  0
    5.6054  -13.3241    0.0000 C   0  0  1  0  0  0
    6.3233  -12.0821    0.0000 C   0  0
    4.5280  -10.8668    0.0000 C   0  0  2  0  0  0
    3.8032  -12.1097    0.0000 C   0  0
    6.3233  -13.7421    0.0000 O   0  0
    7.0371  -12.4959    0.0000 C   0  0
    6.3336  -11.3331    0.0000 O   0  0
    3.8101  -10.4530    0.0000 O   0  0
    3.0894  -11.6917    0.0000 C   0  0
    3.7998  -12.7690    0.0000 O   0  0
    7.0336  -13.3241    0.0000 C   0  0
    7.7620  -12.0856    0.0000 C   0  0
    3.0929  -10.8634    0.0000 C   0  0
    2.3783  -12.1097    0.0000 C   0  0
    7.7482  -13.7456    0.0000 C   0  0
    8.4731  -12.5028    0.0000 C   0  0
    7.7758  -11.3365    0.0000 O   0  0
    2.3783  -10.4496    0.0000 C   0  0
    1.6569  -11.6917    0.0000 C   0  0
    2.3818  -12.8138    0.0000 O   0  0
    8.4696  -13.3310    0.0000 C   0  0
    1.6569  -10.8634    0.0000 C   0  0
    9.1875  -13.7490    0.0000 O   0  0
    0.9390  -10.4496    0.0000 O   0  0
    5.2478  -10.4564    0.0000 C   0  0
    5.9640  -10.8772    0.0000 C   0  0
    5.2495   -9.6317    0.0000 C   0  0
    6.6819  -10.4668    0.0000 C   0  0
    5.9709   -9.2171    0.0000 C   0  0
    6.6853   -9.6386    0.0000 C   0  0
    7.4068   -9.2240    0.0000 O   0  0
    4.8864  -13.7402    0.0000 C   0  0
    4.1694  -13.3241    0.0000 C   0  0
    4.8874  -14.5705    0.0000 C   0  0
    3.4481  -13.7421    0.0000 C   0  0
    4.1694  -14.9808    0.0000 C   0  0
    3.4515  -14.5705    0.0000 C   0  0
    2.7301  -14.9808    0.0000 O   0  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
 17 23  2  0
 20 24  2  0
 23 25  1  0
 24 26  1  0
  8 13  2  0
 11 15  2  0
 18 23  1  0
 21 24  1  0
  5 27  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 32 33  1  0
 31 32  1  0
  3  7  1  0
  4  8  1  0
  3 34  1  1
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 39 40  1  0
 38 39  1  0
M  END
> <Source_Id>
C09758

> <Synonyms>
Isochamaejasmin
 3,3''-Binaringenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isochamaejasmin

> <Canonical_Smiles>
Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]4[C@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6

> <MMDid>
6756

> <Molecular_Formula>
C30H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.1213

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   -0.0517   -0.5310    0.0000 C   0  0
   -0.7655   -0.1207    0.0000 C   0  0
   -0.0517   -1.3621    0.0000 C   0  0
    0.6621   -0.1207    0.0000 O   0  0
   -0.7655    0.7103    0.0000 C   0  0
   -1.4862   -0.5310    0.0000 C   0  0
   -0.7655   -1.7759    0.0000 C   0  0
    0.6621   -1.7759    0.0000 C   0  0
    0.6655    0.7103    0.0000 C   0  0
   -1.4828    1.1276    0.0000 C   0  0
   -1.4862   -1.3621    0.0000 C   0  0
   -2.2069   -0.1172    0.0000 O   0  0
   -0.7655   -2.6069    0.0000 O   0  0
    1.3828   -1.3586    0.0000 C   0  0
    0.6655   -2.6069    0.0000 O   0  0
   -1.4793    1.9517    0.0000 C   0  0
   -2.2000    0.7069    0.0000 C   0  0
    1.3828   -0.5310    0.0000 C   0  0
   -2.1966    2.3655    0.0000 C   0  0
   -0.7586    2.3621    0.0000 O   0  0
   -2.9172    1.1276    0.0000 C   0  0
    2.1000   -0.1172    0.0000 C   0  0
   -2.9172    1.9552    0.0000 C   0  0
    2.8138   -0.5310    0.0000 C   0  0
    2.0931    0.7103    0.0000 C   0  0
    3.5310   -0.1172    0.0000 C   0  0
    2.8138    1.1276    0.0000 C   0  0
    3.5310    0.7103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
 10 16  2  0
 10 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
  7 11  2  0
 21 23  1  0
 27 28  1  0
M  END
> <Source_Id>
C09759

> <Synonyms>
Isouvaretin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isouvaretin

> <Canonical_Smiles>
COc1c(Cc2ccccc2O)c(O)cc(O)c1C(=O)CCc3ccccc3

> <MMDid>
6757

> <Molecular_Formula>
C23H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.146725

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    4.3551  -12.8065    0.0000 C   0  0  1  0  0  0
    3.6378  -12.3858    0.0000 O   0  0
    4.3516  -13.6341    0.0000 C   0  0
    2.9171  -12.7996    0.0000 C   0  0
    3.6309  -14.0444    0.0000 C   0  0
    2.9137  -13.6306    0.0000 C   0  0
    2.2068  -12.3823    0.0000 C   0  0
    2.2068  -14.0410    0.0000 C   0  0
    1.4861  -12.7996    0.0000 C   0  0
    1.4861  -13.6306    0.0000 C   0  0
    0.7689  -12.3823    0.0000 O   0  0
    5.0758  -12.3927    0.0000 C   0  0
    5.0758  -11.5651    0.0000 C   0  0
    5.7895  -12.8134    0.0000 C   0  0
    5.7964  -11.1547    0.0000 C   0  0
    4.3585  -11.1513    0.0000 C   0  0
    6.5102  -12.3996    0.0000 C   0  0
    6.5137  -11.5720    0.0000 C   0  0
    5.7999  -10.3272    0.0000 O   0  0
    3.6413  -11.5616    0.0000 C   0  0
    7.2275  -12.8203    0.0000 C   0  0
    7.2344  -11.1616    0.0000 O   0  0
    2.9240  -11.1478    0.0000 C   0  0
    7.9447  -12.4065    0.0000 C   0  0
    2.2068  -11.5582    0.0000 C   0  0
    2.9240  -10.3168    0.0000 C   0  0
    8.6620  -12.8272    0.0000 C   0  0
    8.6585  -13.6547    0.0000 C   0  0
    9.3826  -12.4134    0.0000 C   0  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  5  6  1  0
  9 10  1  0
  1 12  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  2  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  2  0
 27 28  1  0
 27 29  1  0
 17 18  2  0
M  END
> <Source_Id>
C09760

> <Synonyms>
Kazinol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kazinol A

> <Canonical_Smiles>
CC(=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O)C

> <MMDid>
6758

> <Molecular_Formula>
C25H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.21441

$$$$

  SciTegic01210910582D

 43 48  0  0  1  0            999 V2000
   15.8540  -14.2483    0.0000 C   0  0  2  0  0  0
   16.9279  -15.0421    0.0000 C   0  0
   15.8574  -13.4234    0.0000 C   0  0  2  0  0  0
   15.1395  -14.6552    0.0000 C   0  0
   16.9279  -15.8669    0.0000 C   0  0
   17.6452  -14.6310    0.0000 C   0  0
   15.1464  -13.0089    0.0000 O   0  0
   14.4250  -14.2414    0.0000 C   0  0
   15.1361  -15.3111    0.0000 O   0  0
   17.6452  -16.2807    0.0000 C   0  0
   16.2134  -16.2807    0.0000 O   0  0
   18.3561  -15.0421    0.0000 C   0  0
   17.6486  -13.9268    0.0000 O   0  0
   14.4284  -13.4199    0.0000 C   0  0
   13.7181  -14.6552    0.0000 C   0  0
   17.6452  -17.1056    0.0000 C   0  0
   18.3561  -15.8669    0.0000 C   0  0
   16.2134  -17.1091    0.0000 C   0  0  1  0  0  0
   13.7181  -13.0055    0.0000 C   0  0
   13.0001  -14.2414    0.0000 C   0  0
   13.7216  -15.3559    0.0000 O   0  0
   16.9314  -17.5201    0.0000 C   0  0  1  0  0  0
   18.3596  -17.5201    0.0000 O   0  0
   19.0707  -16.2807    0.0000 O   0  0
   15.4988  -17.5236    0.0000 C   0  0
   13.0001  -13.4199    0.0000 C   0  0
   16.9314  -18.3449    0.0000 O   0  0
   14.7878  -17.1091    0.0000 C   0  0
   15.5057  -18.3484    0.0000 C   0  0
   12.2857  -13.0055    0.0000 O   0  0
   14.0767  -17.5236    0.0000 C   0  0
   14.7913  -18.7587    0.0000 C   0  0
   14.0767  -18.3484    0.0000 C   0  0
   13.3587  -17.1125    0.0000 O   0  0
   13.3622  -18.7622    0.0000 O   0  0
   12.6477  -18.3484    0.0000 C   0  0
   16.5736  -13.0139    0.0000 C   0  0
   17.2865  -13.4337    0.0000 C   0  0
   16.5754  -12.1909    0.0000 C   0  0
   18.0010  -13.0227    0.0000 C   0  0
   17.2934  -11.7806    0.0000 C   0  0
   18.0044  -12.1978    0.0000 C   0  0
   18.7224  -11.7875    0.0000 O   0  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  2  0
 17 24  1  0
 18 25  1  1
 19 26  2  0
 22 27  1  6
 25 28  2  0
 25 29  1  0
 26 30  1  0
 28 31  1  0
 29 32  2  0
 31 33  2  0
 31 34  1  0
 33 35  1  0
 35 36  1  0
  8 14  2  0
 12 17  1  0
 18 22  1  0
 20 26  1  0
 32 33  1  0
  3 37  1  6
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  2  0
 40 42  2  0
 42 43  1  0
 41 42  1  0
M  END
> <Source_Id>
C09761

> <Synonyms>
Kolaflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kolaflavanone

> <Canonical_Smiles>
COc1ccc(cc1O)[C@H]2Oc3c([C@@H]4[C@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c(O)cc(O)c3C(=O)[C@@H]2O

> <MMDid>
6759

> <Molecular_Formula>
C31H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.12678

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    3.9831  -11.8837    0.0000 C   0  0
    3.9796  -12.7148    0.0000 C   0  0
    4.7038  -11.4699    0.0000 O   0  0
    3.2693  -11.4665    0.0000 C   0  0
    4.6969  -13.1286    0.0000 C   0  0
    3.2693  -13.1251    0.0000 C   0  0
    5.4176  -11.8906    0.0000 C   0  0  1  0  0  0
    2.5486  -11.8837    0.0000 C   0  0
    5.4141  -12.7182    0.0000 C   0  0
    4.6934  -13.9561    0.0000 O   0  0
    2.5486  -12.7148    0.0000 C   0  0
    1.8279  -11.4665    0.0000 O   0  0
    6.1383  -11.4768    0.0000 C   0  0
    6.8520  -11.8975    0.0000 C   0  0
    6.1383  -10.6492    0.0000 C   0  0
    7.5727  -11.4837    0.0000 C   0  0
    6.8589  -10.2389    0.0000 C   0  0
    7.5762  -10.6561    0.0000 C   0  0
    8.2969  -10.2458    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  7  9  1  0
  8 11  1  0
  7 13  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 17 18  1  0
M  END
> <Source_Id>
C09762

> <Synonyms>
Liquiritigenin
 7,4'-Dihydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Liquiritigenin

> <Canonical_Smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3ccc(O)cc3O2

> <MMDid>
6760

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910582D

 43 48  0  0  1  0            999 V2000
   15.8417  -13.9788    0.0000 C   0  0  2  0  0  0
   16.9500  -14.6864    0.0000 C   0  0
   15.8451  -13.1539    0.0000 C   0  0  2  0  0  0
   15.1237  -14.3899    0.0000 C   0  0
   16.9431  -15.5078    0.0000 C   0  0
   17.6569  -14.2830    0.0000 C   0  0
   15.1306  -12.7435    0.0000 O   0  0
   14.4162  -13.9753    0.0000 C   0  0
   15.1203  -15.2112    0.0000 O   0  0
   17.6465  -15.9223    0.0000 C   0  0
   16.2321  -15.9189    0.0000 O   0  0
   18.3645  -14.6968    0.0000 C   0  0
   17.6741  -13.5995    0.0000 O   0  0
   14.4196  -13.1504    0.0000 C   0  0
   13.7162  -14.3864    0.0000 C   0  0
   17.6465  -16.7403    0.0000 C   0  0
   18.3611  -15.5147    0.0000 C   0  0
   16.2321  -16.7403    0.0000 C   0  0  1  0  0  0
   13.7162  -12.7401    0.0000 C   0  0
   12.9982  -13.9753    0.0000 C   0  0
   13.7162  -15.2078    0.0000 O   0  0
   16.9431  -17.1472    0.0000 C   0  0  1  0  0  0
   18.3645  -17.1472    0.0000 O   0  0
   19.0687  -15.9327    0.0000 O   0  0
   15.5176  -17.1472    0.0000 C   0  0
   12.9982  -13.1504    0.0000 C   0  0
   16.9466  -17.9685    0.0000 O   0  0
   14.8099  -16.7369    0.0000 C   0  0
   15.5210  -17.9685    0.0000 C   0  0
   12.2905  -12.7401    0.0000 O   0  0
   14.0989  -17.1472    0.0000 C   0  0
   14.8099  -18.3796    0.0000 C   0  0
   14.0989  -17.9685    0.0000 C   0  0
   13.3878  -16.7403    0.0000 O   0  0
   13.3878  -18.3796    0.0000 O   0  0
   16.5562  -12.7504    0.0000 C   0  0
   16.5562  -11.9325    0.0000 C   0  0
   17.2638  -13.1642    0.0000 C   0  0
   17.2707  -11.5214    0.0000 C   0  0
   17.9749  -12.7573    0.0000 C   0  0
   17.9783  -11.9360    0.0000 C   0  0
   17.2741  -10.7084    0.0000 O   0  0
   18.6929  -11.5283    0.0000 O   0  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  2  0
 17 24  1  0
 18 25  1  1
 19 26  2  0
 22 27  1  6
 25 28  2  0
 25 29  1  0
 26 30  1  0
 28 31  1  0
 29 32  2  0
 31 33  2  0
 31 34  1  0
 33 35  1  0
  8 14  2  0
 12 17  2  0
 18 22  1  0
 20 26  1  0
 32 33  1  0
  3 36  1  6
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
 36 37  1  0
 36 38  2  0
 37 39  2  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 41 43  1  0
 40 41  2  0
M  END
> <Source_Id>
C09763

> <Synonyms>
Manniflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Manniflavanone

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)c(O)cc(O)c2C1=O)c6ccc(O)c(O)c6

> <MMDid>
6761

> <Molecular_Formula>
C30H22O13

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.106045

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    5.8510  -11.6177    0.0000 C   0  0  2  0  0  0
    5.8475  -12.4487    0.0000 C   0  0  2  0  0  0
    5.1337  -11.2004    0.0000 O   0  0
    5.1268  -12.8556    0.0000 C   0  0
    6.5579  -12.8659    0.0000 O   0  0
    4.4130  -11.6142    0.0000 C   0  0
    4.4096  -12.4418    0.0000 C   0  0
    5.1234  -13.6832    0.0000 O   0  0
    6.5544  -13.6901    0.0000 C   0  0
    3.6958  -11.1970    0.0000 C   0  0
    3.6958  -12.8556    0.0000 C   0  0
    7.2648  -14.1073    0.0000 C   0  0
    5.8372  -14.0970    0.0000 O   0  0
    2.9786  -11.6142    0.0000 C   0  0
    2.9786  -12.4418    0.0000 C   0  0
    3.6958  -13.6797    0.0000 O   0  0
    2.2648  -11.2004    0.0000 O   0  0
    2.2648  -12.8556    0.0000 O   0  0
    1.5510  -12.4418    0.0000 C   0  0
    6.5670  -11.2079    0.0000 C   0  0
    7.2855  -11.6246    0.0000 C   0  0
    6.5682  -10.3763    0.0000 C   0  0
    8.0061  -11.2108    0.0000 C   0  0
    7.2889   -9.9625    0.0000 C   0  0
    8.0096  -10.3797    0.0000 C   0  0
    8.7234   -9.9694    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  2  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
  6  7  2  0
 14 15  1  0
  1 20  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 24 25  1  0
M  END
> <Source_Id>
C09764

> <Synonyms>
6-Methoxyaromadendrin 3-O-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methoxyaromadendrin 3-O-acetate

> <Canonical_Smiles>
COc1c(O)cc2O[C@@H]([C@@H](OC(=O)C)C(=O)c2c1O)c3ccc(O)cc3

> <MMDid>
6762

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   15.5459  -14.9834    0.0000 O   0  0
   16.3728  -14.4917    0.0000 C   0  0
   14.8397  -14.5750    0.0000 C   0  0
   17.9117  -16.1530    0.0000 C   0  0  2  0  0  0
   17.2040  -15.7407    0.0000 O   0  0
   17.9108  -16.9766    0.0000 C   0  0  1  0  0  0
   16.4925  -16.1504    0.0000 C   0  0  1  0  0  0
   17.1977  -17.3807    0.0000 C   0  0  2  0  0  0
   18.6226  -17.3890    0.0000 O   0  0
   16.4918  -16.9654    0.0000 C   0  0  2  0  0  0
   15.7824  -15.7351    0.0000 C   0  0
   17.1955  -18.1996    0.0000 O   0  0
   15.7760  -17.3750    0.0000 O   0  0
   18.6354  -15.4463    0.0000 O   0  0
   17.9236  -14.2179    0.0000 C   0  0  1  0  0  0
   18.6332  -14.6240    0.0000 C   0  0  1  0  0  0
   17.9236  -13.3944    0.0000 C   0  0  2  0  0  0
   17.1416  -14.4689    0.0000 C   0  0
   19.3470  -14.2179    0.0000 O   0  0
   17.1416  -13.1351    0.0000 C   0  0  1  0  0  0
   18.6332  -12.9840    0.0000 C   0  0
   16.6554  -13.8075    0.0000 C   0  0
   19.3470  -13.3944    0.0000 C   0  0
   16.8871  -12.3565    0.0000 O   0  0
   15.0732  -16.1382    0.0000 O   0  0
   14.1294  -14.9834    0.0000 C   0  0
   14.8397  -13.7584    0.0000 O   0  0
   13.4234  -14.5748    0.0000 C   0  0
   12.7173  -14.9832    0.0000 C   0  0
   12.7173  -15.7998    0.0000 C   0  0
   13.4234  -16.2082    0.0000 C   0  0
   14.1295  -15.7998    0.0000 C   0  0
   12.0111  -16.2082    0.0000 O   0  0
  7 10  1  0
  7 11  1  1
  8 12  1  1
 10 13  1  6
  8 10  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  6
 16 14  1  1
 16 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  2  0
 19 23  1  0
 20 24  1  1
 20 22  1  0
 21 23  2  0
 11 25  1  0
 18  2  1  1
  4 14  1  1
  3 26  1  0
  1  3  1  0
  3 27  2  0
  1  2  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
  6  9  1  6
 30 33  1  0
M  END
> <Source_Id>
C09765

> <Synonyms>
Agnuside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agnuside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)cc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6763

> <Molecular_Formula>
C22H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.147515

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   10.5641   -7.4884    0.0000 C   0  0  2  0  0  0
   11.3621   -7.2366    0.0000 C   0  0  2  0  0  0
   10.8199   -8.2829    0.0000 C   0  0  2  0  0  0
   10.0772   -6.8186    0.0000 C   0  0
    9.7316   -7.4849    0.0000 O   0  0
   11.3621   -6.4042    0.0000 C   0  0  2  0  0  0
   12.0911   -7.6512    0.0000 C   0  0  1  0  0  0
   10.1427   -8.7775    0.0000 C   0  0
   11.6628   -8.3767    0.0000 O   0  0
   10.5676   -6.1414    0.0000 C   0  0
    9.4689   -8.2794    0.0000 C   0  0
   12.0911   -5.9793    0.0000 C   0  0  1  0  0  0
   12.8125   -7.2366    0.0000 O   0  0
   10.1392   -9.6134    0.0000 C   0  0
    8.6708   -8.5353    0.0000 O   0  0
   12.8125   -6.3973    0.0000 C   0  0  2  0  0  0
   12.0911   -5.1400    0.0000 C   0  0
   10.8613  -10.0348    0.0000 C   0  0
   13.5380   -5.9793    0.0000 O   0  0
   12.8125   -4.7220    0.0000 O   0  0
   11.3621   -4.7254    0.0000 O   0  0
   13.5380   -5.1400    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  6
 14 18  1  0
 16 19  1  1
 17 20  1  0
 17 21  2  0
 20 22  1  0
  6 10  1  6
  7  9  1  0
  8 11  1  0
 13 16  1  0
M  END
> <Source_Id>
C09766

> <Synonyms>
Allamandin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allamandin

> <Canonical_Smiles>
COC(=O)[C@@H]1[C@@H](O)O[C@@H]2O[C@H]3\C(=C/C)\C(=O)O[C@]34C=C[C@H]1[C@H]24

> <MMDid>
6764

> <Molecular_Formula>
C15H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.089605

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    2.1978  -16.8708    0.0000 C   0  0
    2.9123  -17.2833    0.0000 C   0  0
    2.1811  -16.0541    0.0000 O   0  0
    1.4875  -17.2833    0.0000 O   0  0
    2.9079  -18.0996    0.0000 C   0  0
    3.6182  -18.5079    0.0000 C   0  0
    4.3285  -18.0996    0.0000 C   0  0
    4.3285  -17.2787    0.0000 C   0  0
    3.6182  -16.8662    0.0000 C   0  0
    2.1924  -18.5060    0.0000 C   0  0
    1.4853  -18.0961    0.0000 C   0  0
    0.7739  -18.5026    0.0000 C   0  0
    0.7718  -19.3234    0.0000 C   0  0
    1.4810  -19.7378    0.0000 C   0  0
    2.1924  -19.3272    0.0000 C   0  0
    3.6152  -16.0454    0.0000 O   0  0
    5.0388  -18.5079    0.0000 O   0  0
    1.4788  -20.5586    0.0000 O   0  0
    1.4786  -15.6451    0.0000 C   0  0  1  0  0  0
    1.4723  -14.8216    0.0000 C   0  0  2  0  0  0
    0.7730  -16.0674    0.0000 C   0  0  2  0  0  0
    2.3315  -14.1839    0.0000 O   0  0
    0.7513  -14.4155    0.0000 O   0  0
    0.0520  -15.6655    0.0000 C   0  0  1  0  0  0
    0.7793  -16.8909    0.0000 O   0  0
    0.0428  -14.8404    0.0000 C   0  0  1  0  0  0
   -0.6595  -16.0845    0.0000 O   0  0
   -0.6782  -14.4343    0.0000 C   0  0
   -1.3830  -14.8561    0.0000 O   0  0
    2.3324  -13.3634    0.0000 C   0  0  1  0  0  0
    1.6228  -12.9461    0.0000 C   0  0  1  0  0  0
    3.0490  -12.9496    0.0000 O   0  0
    1.6263  -12.1227    0.0000 C   0  0  1  0  0  0
    0.9064  -13.3599    0.0000 C   0  0
    3.0490  -12.1262    0.0000 C   0  0
    2.3393  -11.7165    0.0000 C   0  0
    0.9098  -11.7165    0.0000 C   0  0
    0.1932  -12.9392    0.0000 C   0  0
    2.3393  -10.8931    0.0000 C   0  0
    0.9098  -10.8931    0.0000 C   0  0
    1.6263  -10.4759    0.0000 O   0  0
    3.0525  -10.4759    0.0000 O   0  0
  2  5  2  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 19  3  1  6
 19 20  1  0
 19 21  1  0
 20 22  1  1
 20 23  1  0
 21 24  1  0
 21 25  1  1
 23 26  1  0
 24 27  1  6
 26 28  1  1
 24 26  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6  7  2  0
  9 16  1  0
  7  8  1  0
  7 17  1  0
  8  9  2  0
 14 18  1  0
  9  2  1  0
  1  3  1  0
  5 10  1  0
  1  2  1  0
  1  4  2  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 33 36  1  0
 33 37  1  6
 34 38  2  0
 36 39  1  0
 37 40  1  0
 39 41  1  0
 39 42  2  0
 35 36  2  0
 40 41  1  0
 30 22  1  1
M  END
> <Source_Id>
C09767

> <Synonyms>
Amarogentin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amarogentin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c4c(O)cc(O)cc4c5cccc(O)c5)[C@@H](O)[C@@H]1O

> <MMDid>
6765

> <Molecular_Formula>
C29H30O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.168645

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    4.9960  -12.1697    0.0000 O   0  0
    4.2192  -12.7188    0.0000 C   0  0  2  0  0  0
    3.5116  -12.3005    0.0000 O   0  0
    4.2176  -13.5397    0.0000 C   0  0  1  0  0  0
    2.7960  -12.7032    0.0000 C   0  0  1  0  0  0
    3.4972  -13.9479    0.0000 C   0  0  2  0  0  0
    4.9251  -13.9621    0.0000 O   0  0
    2.7880  -13.5284    0.0000 C   0  0  2  0  0  0
    2.0867  -12.2881    0.0000 C   0  0
    3.4922  -14.7746    0.0000 O   0  0
    2.0707  -13.9383    0.0000 O   0  0
    1.3732  -12.6908    0.0000 O   0  0
    4.2720  -10.9674    0.0000 C   0  0  2  0  0  0
    3.4831  -11.2225    0.0000 C   0  0  2  0  0  0
    4.2720  -10.1440    0.0000 C   0  0  2  0  0  0
    4.9885  -11.3811    0.0000 C   0  0  1  0  0  0
    3.0458  -10.5233    0.0000 C   0  0  1  0  0  0
    2.6596  -11.2570    0.0000 O   0  0
    3.0872  -11.9460    0.0000 C   0  0
    3.4831   -9.8861    0.0000 C   0  0  1  0  0  0
    4.9885   -9.7309    0.0000 C   0  0
    4.2616   -9.3171    0.0000 O   0  0
    5.6982  -10.9674    0.0000 O   0  0
    3.2279   -9.1040    0.0000 O   0  0
    5.6982  -10.1440    0.0000 C   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  6
 15 20  1  0
 15 21  1  0
 15 22  1  1
 16 23  1  0
 20 24  1  1
 21 25  2  0
 17 18  1  1
 17 20  1  0
 23 25  1  0
 16  1  1  1
M  END
> <Source_Id>
C09768

> <Synonyms>
Antirrhinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antirrhinoside

> <Canonical_Smiles>
C[C@]12O[C@H]1[C@@H](O)[C@]3(O)C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23

> <MMDid>
6766

> <Molecular_Formula>
C15H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1213

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    1.8042  -12.1792    0.0000 C   0  0
    2.5186  -11.7667    0.0000 C   0  0
    3.3873  -12.2125    0.0000 O   0  0
    2.5186  -10.9417    0.0000 O   0  0
    6.3488  -12.8097    0.0000 O   0  0
    5.7038  -13.4334    0.0000 C   0  0  2  0  0  0
    5.0085  -13.0380    0.0000 O   0  0
    5.7103  -14.2371    0.0000 C   0  0  1  0  0  0
    4.3194  -13.4378    0.0000 C   0  0  1  0  0  0
    5.0136  -14.6365    0.0000 C   0  0  2  0  0  0
    6.4041  -14.6355    0.0000 O   0  0
    4.3199  -14.2381    0.0000 C   0  0  2  0  0  0
    3.6281  -13.0424    0.0000 C   0  0
    5.0166  -15.4462    0.0000 O   0  0
    3.6316  -14.6439    0.0000 O   0  0
    2.9317  -13.4449    0.0000 O   0  0
    5.6565  -11.4434    0.0000 C   0  0  2  0  0  0
    5.6565  -10.6401    0.0000 C   0  0  2  0  0  0
    6.3460  -11.8378    0.0000 C   0  0  1  0  0  0
    4.8904  -11.6909    0.0000 C   0  0
    4.8939  -10.3891    0.0000 C   0  0  2  0  0  0
    6.3460  -10.2380    0.0000 C   0  0
    7.0362  -11.4434    0.0000 O   0  0
    4.4167  -11.0345    0.0000 C   0  0
    4.3634  -12.2103    0.0000 C   0  0
    5.1000   -9.6099    0.0000 O   0  0
    6.1336   -9.4624    0.0000 C   0  0
    7.0362  -10.6435    0.0000 C   0  0
    6.5721   -8.7962    0.0000 O   0  0
  2  3  1  0
  1  2  1  0
  2  4  2  0
  9 13  1  1
 10 14  1  1
 12 15  1  6
 10 12  1  0
 13 16  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  6
 18 21  1  0
 18 22  1  6
 19 23  1  0
 20 24  2  0
 20 25  1  0
 21 26  1  6
 22 27  1  0
 22 28  2  0
 27 29  2  0
 21 24  1  0
 23 28  1  0
 26 27  1  0
 19  5  1  1
  7  9  1  0
 25  3  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
M  END
> <Source_Id>
C09769

> <Synonyms>
Asperuloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asperuloside

> <Canonical_Smiles>
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23

> <MMDid>
6767

> <Molecular_Formula>
C18H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.116215

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    4.4112  -13.1262    0.0000 C   0  0
    4.4147  -12.2986    0.0000 C   0  0
    3.7009  -13.5434    0.0000 C   0  0
    5.1284  -13.5469    0.0000 C   0  0
    5.1353  -11.8883    0.0000 O   0  0
    3.7009  -11.8848    0.0000 C   0  0
    2.9802  -13.1262    0.0000 C   0  0
    3.7009  -14.3745    0.0000 O   0  0
    5.8491  -13.1331    0.0000 C   0  0  1  0  0  0
    5.1250  -14.3745    0.0000 O   0  0
    5.8526  -12.3055    0.0000 C   0  0  1  0  0  0
    2.9802  -12.2986    0.0000 C   0  0
    2.2664  -13.5434    0.0000 O   0  0
    6.5664  -13.5538    0.0000 O   0  0
    2.2664  -11.8848    0.0000 O   0  0
    1.5457  -13.1296    0.0000 C   0  0
    6.5733  -11.8951    0.0000 C   0  0
    6.5767  -11.0676    0.0000 C   0  0
    7.2871  -12.3124    0.0000 C   0  0
    7.2940  -10.6538    0.0000 C   0  0
    8.0043  -11.9020    0.0000 C   0  0
    8.0078  -11.0745    0.0000 C   0  0
    7.2974   -9.8262    0.0000 O   0  0
    8.7284  -10.6607    0.0000 O   0  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 12 15  1  0
 13 16  1  0
  7 12  1  0
  9 11  1  0
 11 17  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 21 22  2  0
M  END
> <Source_Id>
C09770

> <Synonyms>
6-Methoxytaxifolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methoxytaxifolin

> <Canonical_Smiles>
COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c3ccc(O)c(O)c3

> <MMDid>
6768

> <Molecular_Formula>
C16H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.06887

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    4.7281  -12.2054    0.0000 O   0  0
    4.0057  -12.8385    0.0000 C   0  0  2  0  0  0
    3.2907  -12.4335    0.0000 O   0  0
    4.0145  -13.6611    0.0000 C   0  0  1  0  0  0
    2.5892  -12.8498    0.0000 C   0  0  1  0  0  0
    3.3053  -14.0771    0.0000 C   0  0  2  0  0  0
    4.7307  -14.0644    0.0000 O   0  0
    2.5920  -13.6691    0.0000 C   0  0  2  0  0  0
    1.8699  -12.4449    0.0000 C   0  0
    3.3141  -14.8998    0.0000 O   0  0
    1.8846  -14.0886    0.0000 O   0  0
    1.1675  -12.8596    0.0000 O   0  0
    2.5294  -11.6389    0.0000 C   0  0
    3.2355  -11.2306    0.0000 C   0  0
    1.8233  -11.2306    0.0000 O   0  0
    4.0134  -10.9796    0.0000 C   0  0  1  0  0  0
    4.7264  -11.3892    0.0000 C   0  0  1  0  0  0
    4.0168  -10.1569    0.0000 C   0  0  2  0  0  0
    5.4319  -10.9796    0.0000 O   0  0
    3.2320   -9.8983    0.0000 C   0  0  1  0  0  0
    4.7264   -9.7473    0.0000 C   0  0
    2.7466  -10.5699    0.0000 C   0  0
    5.4319  -10.1603    0.0000 C   0  0
    2.9776   -9.1169    0.0000 O   0  0
  2  3  1  0
 13 14  1  0
  2  4  1  0
 13 15  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
 16 17  1  0
 16 18  1  0
 16 14  1  6
 17 19  1  0
 18 20  1  0
 18 21  1  6
 14 22  2  0
 19 23  1  0
 20 24  1  1
 20 22  1  0
 21 23  2  0
 17  1  1  1
M  END
> <Source_Id>
C09771
LMPR0102070006

> <Synonyms>
Aucubin
LMPR0102070006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aucubin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6769

> <Molecular_Formula>
C15H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.126385

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   12.3587   -9.6874    0.0000 C   0  0  2  0  0  0
   12.3622  -10.5150    0.0000 C   0  0  1  0  0  0
   11.5725   -9.4391    0.0000 C   0  0
   13.0794   -9.2770    0.0000 C   0  0
   11.5829  -10.7770    0.0000 C   0  0  1  0  0  0
   13.0794  -10.9357    0.0000 C   0  0
   11.0932  -10.1115    0.0000 C   0  0
   13.7967   -9.6908    0.0000 C   0  0
   13.7967  -10.5184    0.0000 O   0  0
   14.5174   -9.2770    0.0000 O   0  0
   11.3344  -11.5636    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  6  9  1  0
  8 10  2  0
  5  7  1  0
  8  9  1  0
  5 11  1  6
M  END
> <Source_Id>
C09772

> <Synonyms>
Boschnialactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Boschnialactone

> <Canonical_Smiles>
C[C@@H]1CC[C@@H]2CC(=O)OC[C@H]12

> <MMDid>
6770

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.0251  -12.2175    0.0000 O   0  0
    4.3145  -12.9050    0.0000 C   0  0  2  0  0  0
    3.6097  -12.4888    0.0000 O   0  0
    4.3103  -13.7241    0.0000 C   0  0  1  0  0  0
    2.8943  -12.8919    0.0000 C   0  0  1  0  0  0
    3.5950  -14.1314    0.0000 C   0  0  2  0  0  0
    5.0151  -14.1444    0.0000 O   0  0
    2.8884  -13.7141    0.0000 C   0  0  2  0  0  0
    2.1878  -12.4788    0.0000 C   0  0
    3.5861  -14.9519    0.0000 O   0  0
    2.1748  -14.1184    0.0000 O   0  0
    1.4703  -12.8819    0.0000 O   0  0
    3.5352  -11.2414    0.0000 C   0  0  2  0  0  0
    4.3138  -10.9862    0.0000 C   0  0  2  0  0  0
    3.0387  -10.5801    0.0000 C   0  0  1  0  0  0
    2.7186  -11.3414    0.0000 O   0  0
    3.0973  -11.9314    0.0000 C   0  0
    4.3138  -10.1628    0.0000 C   0  0  2  0  0  0
    5.0268  -11.3966    0.0000 C   0  0  1  0  0  0
    3.5318   -9.9117    0.0000 C   0  0  2  0  0  0
    2.1391  -11.8051    0.0000 O   0  0
    5.0268   -9.7566    0.0000 C   0  0
    5.7331  -10.9862    0.0000 O   0  0
    3.2766   -9.1332    0.0000 O   0  0
    5.7331  -10.1628    0.0000 C   0  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
 14 13  1  6
 13 15  1  0
 13 16  1  0
 13 17  1  6
 14 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  6
 19 23  1  0
 20 24  1  1
 22 25  2  0
 15 16  1  1
 18 20  1  0
 23 25  1  0
 19  1  1  1
M  END
> <Source_Id>
C09773
LMPR0102070007

> <Synonyms>
Catalpol
LMPR0102070007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Catalpol

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6771

> <Molecular_Formula>
C15H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1213

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   -1.0862   -0.9172    0.0000 C   0  0
   -1.0862   -0.0862    0.0000 C   0  0
   -0.3724   -1.3276    0.0000 C   0  0
   -1.8035   -1.3276    0.0000 C   0  0
   -1.8035    0.3310    0.0000 C   0  0
   -0.3655    0.3310    0.0000 O   0  0
    0.3414   -0.9172    0.0000 C   0  0  3  0  0  0
   -0.3724   -2.1552    0.0000 O   0  0
   -2.5241   -0.9172    0.0000 C   0  0
   -2.5241   -0.0862    0.0000 C   0  0
   -0.3690    1.1552    0.0000 C   0  0
    0.3483   -0.0828    0.0000 C   0  0
    1.0552   -1.3310    0.0000 O   0  0
   -3.2379    0.3241    0.0000 O   0  0
    1.0586    0.3207    0.0000 C   0  0
   -3.9517   -0.0862    0.0000 C   0  0
    1.7690   -0.0931    0.0000 C   0  0
    1.0552    1.1448    0.0000 C   0  0
    2.4862    0.3207    0.0000 C   0  0
    1.7724    1.5586    0.0000 C   0  0
    2.4862    1.1448    0.0000 C   0  0
    3.2000    1.5552    0.0000 O   0  0
    3.9138    1.1448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  4
 10 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
  9 10  1  0
 20 21  1  0
M  END
> <Source_Id>
C09774

> <Synonyms>
2'-O-Methylodoratol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-O-Methylodoratol

> <Canonical_Smiles>
COc1ccc(CC(O)C(=O)c2ccc(OC)cc2OC)cc1

> <MMDid>
6772

> <Molecular_Formula>
C18H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.131075

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    6.2994  -12.8968    0.0000 O   0  0
    5.6254  -13.5035    0.0000 C   0  0  2  0  0  0
    4.9173  -13.1001    0.0000 O   0  0
    5.6278  -14.3198    0.0000 C   0  0  1  0  0  0
    4.2118  -13.5130    0.0000 C   0  0  1  0  0  0
    4.9253  -14.7344    0.0000 C   0  0  2  0  0  0
    6.3388  -14.7249    0.0000 O   0  0
    4.2148  -14.3280    0.0000 C   0  0  2  0  0  0
    3.5014  -13.1067    0.0000 C   0  0
    4.9294  -15.5477    0.0000 O   0  0
    3.5092  -14.7409    0.0000 O   0  0
    2.7961  -13.5165    0.0000 O   0  0
    4.8040  -11.8608    0.0000 C   0  0  1  0  0  0
    4.3151  -11.1960    0.0000 C   0  0  1  0  0  0
    5.5819  -11.6056    0.0000 C   0  0  2  0  0  0
    3.9883  -11.9531    0.0000 O   0  0
    4.3522  -12.6792    0.0000 C   0  0
    4.8040  -10.5388    0.0000 C   0  0  2  0  0  0
    5.5819  -10.7898    0.0000 C   0  0  2  0  0  0
    6.2908  -12.0117    0.0000 C   0  0  1  0  0  0
    3.3057  -12.4730    0.0000 O   0  0
    4.0329   -9.7643    0.0000 O   0  0
    6.2908  -10.3802    0.0000 C   0  0
    6.9970  -11.6056    0.0000 O   0  0
    3.3483  -10.1289    0.0000 C   0  0
    6.9970  -10.7898    0.0000 C   0  0
    2.6387   -9.7227    0.0000 C   0  0
    3.3483  -10.9482    0.0000 O   0  0
    2.6352   -8.9034    0.0000 C   0  0
    1.9366  -10.1323    0.0000 C   0  0
    1.9263   -8.5008    0.0000 C   0  0
    1.2277   -9.7296    0.0000 C   0  0
    1.2242   -8.9138    0.0000 C   0  0
    0.5112   -8.5076    0.0000 O   0  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
 13 14  1  0
 15 13  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  6
 20 24  1  0
 22 25  1  0
 23 26  2  0
 25 27  1  0
 25 28  2  0
 27 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 33 34  1  0
 14 16  1  1
 18 19  1  0
 24 26  1  0
 32 33  1  0
 20  1  1  1
M  END
> <Source_Id>
C09775

> <Synonyms>
Catalposide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Catalposide

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]5O[C@]5(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6773

> <Molecular_Formula>
C22H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.14243

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    7.2865   -5.3792    0.0000 C   0  0  2  0  0  0
    8.0693   -5.1240    0.0000 C   0  0  2  0  0  0
    6.8038   -4.7137    0.0000 C   0  0  2  0  0  0
    7.2865   -6.2068    0.0000 C   0  0
    6.5658   -5.7930    0.0000 O   0  0
    8.0693   -4.2999    0.0000 C   0  0  2  0  0  0
    8.7865   -5.5413    0.0000 C   0  0  1  0  0  0
    7.2831   -4.0482    0.0000 C   0  0
    8.7865   -3.8826    0.0000 C   0  0
    9.5038   -5.1309    0.0000 O   0  0
    8.7900   -6.3723    0.0000 O   0  0
    9.5038   -4.2999    0.0000 C   0  0
    8.7900   -3.0551    0.0000 C   0  0
    9.5038   -6.7792    0.0000 C   0  0
    9.5038   -2.6447    0.0000 O   0  0
   10.2210   -6.3620    0.0000 C   0  0
    9.5072   -7.6068    0.0000 O   0  0
   10.2210   -3.0585    0.0000 C   0  0
   10.9383   -6.7758    0.0000 C   0  0
   10.9383   -2.6516    0.0000 C   0  0
   10.2210   -3.8861    0.0000 O   0  0
   10.9417   -7.6033    0.0000 C   0  0
   11.6555   -6.3551    0.0000 C   0  0
   11.6555   -3.0620    0.0000 C   0  0
   11.6555   -3.8930    0.0000 C   0  0
   12.3693   -2.6516    0.0000 C   0  0
    5.9788   -4.7151    0.0000 O   0  0
    5.5651   -4.0013    0.0000 C   0  0
    4.7401   -4.0027    0.0000 C   0  0
    5.9764   -3.2861    0.0000 O   0  0
  1  5  1  6
  2  6  1  6
  2  7  1  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  1
  9 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
  4  5  1  0
  6  8  1  6
 10 12  1  0
  3 27  1  1
  1  2  1  0
 27 28  1  0
  1  3  1  0
 28 29  1  0
  1  4  1  1
 28 30  2  0
M  END
> <Source_Id>
C09776
LMPR0102070008

> <Synonyms>
Didrovaltratum
 Didrovaltrate
LMPR0102070008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Didrovaltratum

> <Canonical_Smiles>
CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(=O)C)[C@]23CO3

> <MMDid>
6774

> <Molecular_Formula>
C22H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.20972

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   10.0668   -6.4654    0.0000 C   0  0  1  0  0  0
   10.0599   -7.2895    0.0000 C   0  0  1  0  0  0
   10.7772   -6.0516    0.0000 C   0  0
    9.2806   -6.2033    0.0000 C   0  0
    9.2737   -7.5413    0.0000 C   0  0  2  0  0  0
   10.7772   -7.7033    0.0000 C   0  0
   11.4875   -6.4654    0.0000 C   0  0
   10.7772   -5.2275    0.0000 C   0  0
    8.7909   -6.8723    0.0000 C   0  0
   10.7772   -8.5275    0.0000 O   0  0
   11.4875   -7.2895    0.0000 O   0  0
    9.0159   -8.3249    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  5  9  1  0
  5 12  1  1
M  END
> <Source_Id>
C09777

> <Synonyms>
Dolichodial

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolichodial

> <Canonical_Smiles>
C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O

> <MMDid>
6775

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    0.2138   -0.5414    0.0000 C   0  0
    0.2103    0.2862    0.0000 C   0  0
   -0.5724   -0.8000    0.0000 C   0  0
    0.9310   -0.9552    0.0000 C   0  0
    0.9310    0.7034    0.0000 C   0  0
   -0.5793    0.5414    0.0000 C   0  0
   -1.0621   -0.1310    0.0000 C   0  0
   -1.2897   -1.2103    0.0000 C   0  0
    1.6448   -0.5414    0.0000 O   0  0
    0.9310   -1.7828    0.0000 O   0  0
    1.6448    0.2862    0.0000 C   0  0
    0.9310    1.5345    0.0000 C   0  0
   -2.0069   -0.8000    0.0000 C   0  0
    1.6517    1.9448    0.0000 O   0  0
    0.2138    1.9448    0.0000 O   0  0
   -2.7241   -1.2103    0.0000 C   0  0
    2.3690    1.5310    0.0000 C   0  0
   -3.4379   -0.8000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  8 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  2  0
 14 17  1  0
 16 18  1  0
  6  7  2  0
  9 11  1  0
M  END
> <Source_Id>
C09778

> <Synonyms>
Fulvoplumierin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fulvoplumierin

> <Canonical_Smiles>
COC(=O)C1=COC(=O)C2=C1C=C/C/2=C\C=C\C

> <MMDid>
6776

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    3.9342  -13.1499    0.0000 C   0  0  2  0  0  0
    3.2235  -12.7415    0.0000 O   0  0
    3.9344  -13.9685    0.0000 C   0  0  1  0  0  0
    2.5219  -13.1463    0.0000 C   0  0  1  0  0  0
    3.2208  -14.3769    0.0000 C   0  0  2  0  0  0
    4.6379  -14.3792    0.0000 O   0  0
    2.5159  -13.9614    0.0000 C   0  0  2  0  0  0
    1.8111  -12.7380    0.0000 C   0  0
    3.2209  -15.1954    0.0000 O   0  0
    1.8084  -14.3733    0.0000 O   0  0
    1.1085  -13.1410    0.0000 O   0  0
    4.6657  -12.5838    0.0000 O   0  0
    3.9526  -11.2861    0.0000 C   0  0  2  0  0  0
    3.9560  -10.4676    0.0000 C   0  0  1  0  0  0
    4.6608  -11.6880    0.0000 C   0  0  1  0  0  0
    3.1712  -11.5302    0.0000 C   0  0  1  0  0  0
    4.6608  -10.0544    0.0000 C   0  0
    3.1747  -10.2130    0.0000 C   0  0
    5.3663  -11.2826    0.0000 O   0  0
    2.6934  -10.8661    0.0000 C   0  0
    2.8477  -12.2661    0.0000 C   0  0
    2.3066  -11.7664    0.0000 O   0  0
    5.3663  -10.4676    0.0000 C   0  0
    4.6608   -9.2393    0.0000 C   0  0
    1.7650  -12.1826    0.0000 O   0  0
    5.3628   -8.8374    0.0000 O   0  0
    3.9560   -8.8339    0.0000 O   0  0
    6.0641   -9.2428    0.0000 C   0  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  5  7  1  0
  8 11  1  0
  1  2  1  0
  1 12  1  1
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  6
 16 22  1  1
 17 23  2  0
 17 24  1  0
 21 25  1  0
 24 26  1  0
 24 27  2  0
 26 28  1  0
 18 20  2  0
 19 23  1  0
 15 12  1  1
M  END
> <Source_Id>
C09779

> <Synonyms>
Gardenoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gardenoside

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=C[C@@]3(O)CO

> <MMDid>
6777

> <Molecular_Formula>
C17H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.131865

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
    7.9068   -7.7724    0.0000 C   0  0  1  0  0  0
    7.9102   -6.9414    0.0000 C   0  0  1  0  0  0
    7.1171   -8.0241    0.0000 C   0  0
    8.6275   -8.1828    0.0000 C   0  0  1  0  0  0
    8.6275   -6.5241    0.0000 C   0  0
    7.1206   -6.6793    0.0000 C   0  0
    6.6275   -7.3483    0.0000 C   0  0
    9.3447   -7.7690    0.0000 O   0  0
    8.6275   -9.0103    0.0000 O   0  0
    9.3447   -6.9414    0.0000 C   0  0
    8.6275   -5.6931    0.0000 C   0  0
    9.3413   -5.2828    0.0000 O   0  0
    7.9068   -5.2828    0.0000 O   0  0
   10.0585   -5.6897    0.0000 C   0  0
    6.8594   -8.8078    0.0000 C   0  0
    6.0518   -8.9765    0.0000 O   0  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  6  7  1  0
  8 10  1  0
  3 15  1  0
  1  2  1  0
 15 16  1  0
M  END
> <Source_Id>
C09780

> <Synonyms>
Genipin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Genipin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO

> <MMDid>
6778

> <Molecular_Formula>
C11H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.084125

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    5.0816  -12.5119    0.0000 O   0  0
    4.2510  -13.1408    0.0000 C   0  0  2  0  0  0
    3.5455  -12.7261    0.0000 O   0  0
    4.2466  -13.9635    0.0000 C   0  0  1  0  0  0
    2.8285  -13.1324    0.0000 C   0  0  1  0  0  0
    3.5308  -14.3680    0.0000 C   0  0  2  0  0  0
    4.9551  -14.3798    0.0000 O   0  0
    2.8212  -13.9534    0.0000 C   0  0  2  0  0  0
    2.1231  -12.7178    0.0000 C   0  0
    3.5265  -15.1907    0.0000 O   0  0
    2.1084  -14.3597    0.0000 O   0  0
    1.4141  -13.1211    0.0000 O   0  0
    4.3747  -11.2807    0.0000 C   0  0  2  0  0  0
    4.3747  -10.4615    0.0000 C   0  0  1  0  0  0
    5.0836  -11.6939    0.0000 C   0  0  1  0  0  0
    3.5961  -11.5283    0.0000 C   0  0
    5.0836  -10.0518    0.0000 C   0  0
    3.5961  -10.2098    0.0000 C   0  0
    5.7926  -11.2842    0.0000 O   0  0
    3.1217  -10.8677    0.0000 C   0  0
    2.8872  -11.9414    0.0000 C   0  0
    5.7926  -10.4615    0.0000 C   0  0
    5.0836   -9.2292    0.0000 C   0  0
    2.1783  -11.5283    0.0000 O   0  0
    5.7891   -8.8264    0.0000 O   0  0
    4.3747   -8.8195    0.0000 O   0  0
    6.4980   -9.2326    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  2  0
 25 27  1  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
M  END
> <Source_Id>
C09781

> <Synonyms>
Geniposide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geniposide

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1CC=C3CO

> <MMDid>
6779

> <Molecular_Formula>
C17H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.13695

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    4.6638  -12.5851    0.0000 O   0  0
    3.7847  -13.1532    0.0000 C   0  0  2  0  0  0
    3.0684  -12.7618    0.0000 O   0  0
    3.8040  -13.9685    0.0000 C   0  0  1  0  0  0
    2.3741  -13.1769    0.0000 C   0  0  1  0  0  0
    3.0994  -14.3922    0.0000 C   0  0  2  0  0  0
    4.5192  -14.3657    0.0000 O   0  0
    2.3888  -13.9936    0.0000 C   0  0  2  0  0  0
    1.6620  -12.7813    0.0000 C   0  0
    3.1171  -15.2105    0.0000 O   0  0
    1.6872  -14.4189    0.0000 O   0  0
    0.9640  -13.2035    0.0000 O   0  0
    3.9685  -10.4582    0.0000 C   0  0
    3.9651  -11.2733    0.0000 C   0  0  2  0  0  0
    4.6775  -10.0520    0.0000 C   0  0
    3.2638  -10.0520    0.0000 C   0  0
    4.6740  -11.6788    0.0000 C   0  0  1  0  0  0
    3.2603  -11.6753    0.0000 C   0  0
    5.3822  -10.4651    0.0000 C   0  0
    4.6775   -9.2335    0.0000 C   0  0
    3.2638   -9.2335    0.0000 C   0  0
    5.3788  -11.2802    0.0000 O   0  0
    2.5514  -11.2698    0.0000 C   0  0
    3.9720   -8.8315    0.0000 O   0  0
    5.3857   -8.8315    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  6
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 20 25  2  0
 19 22  1  0
 21 24  1  0
 17  1  1  1
M  END
> <Source_Id>
C09782
LMPR0102070009

> <Synonyms>
Gentiopicrin
 Gentiopicroside
LMPR0102070009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gentiopicrin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6780

> <Molecular_Formula>
C16H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.110735

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    6.9152  -12.3405    0.0000 O   0  0
    6.1449  -12.8961    0.0000 C   0  0  2  0  0  0
    5.4292  -12.4925    0.0000 O   0  0
    6.1523  -13.7171    0.0000 C   0  0  1  0  0  0
    4.7284  -12.9102    0.0000 C   0  0  1  0  0  0
    5.4467  -14.1361    0.0000 C   0  0  2  0  0  0
    6.8721  -14.1208    0.0000 O   0  0
    4.7327  -13.7294    0.0000 C   0  0  2  0  0  0
    4.0126  -12.5064    0.0000 C   0  0
    5.4541  -14.9571    0.0000 O   0  0
    4.0272  -14.1483    0.0000 O   0  0
    3.3067  -12.9223    0.0000 O   0  0
    6.1826  -10.9898    0.0000 C   0  0  1  0  0  0
    6.1792  -10.1740    0.0000 C   0  0  2  0  0  0
    5.4082  -11.2408    0.0000 C   0  0  2  0  0  0
    6.8957  -11.4029    0.0000 C   0  0  1  0  0  0
    5.4013   -9.9189    0.0000 C   0  0  1  0  0  0
    6.8957   -9.7609    0.0000 C   0  0
    6.1758   -9.3547    0.0000 O   0  0
    4.9262  -10.5836    0.0000 C   0  0
    4.6096  -11.4504    0.0000 O   0  0
    5.4013  -12.0635    0.0000 C   0  0
    7.6046  -10.9967    0.0000 O   0  0
    5.4047   -9.0996    0.0000 O   0  0
    7.6046  -10.1740    0.0000 C   0  0
    3.9007  -11.0408    0.0000 C   0  0
    3.1953  -11.4504    0.0000 C   0  0
    3.9007  -10.2215    0.0000 O   0  0
    2.4822  -11.0408    0.0000 C   0  0
    1.7733  -11.4504    0.0000 C   0  0
    1.0609  -11.0408    0.0000 C   0  0
    1.7767  -12.2732    0.0000 C   0  0
    0.3478  -11.4504    0.0000 C   0  0
    1.0643  -12.6862    0.0000 C   0  0
    0.3478  -12.2732    0.0000 C   0  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 15 21  1  1
 15 22  1  6
 16 23  1  0
 17 24  1  1
 18 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
 17 20  1  0
 23 25  1  0
 34 35  1  0
 16  1  1  1
M  END
> <Source_Id>
C09783
LMPR0102070010

> <Synonyms>
Harpagoside
LMPR0102070010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Harpagoside

> <Canonical_Smiles>
C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\C=C\c4ccccc4

> <MMDid>
6781

> <Molecular_Formula>
C24H30O11

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.178815

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    4.6863  -12.6439    0.0000 O   0  0
    3.9785  -13.1614    0.0000 C   0  0  2  0  0  0
    3.2745  -12.7444    0.0000 O   0  0
    3.9738  -13.9782    0.0000 C   0  0  1  0  0  0
    2.5672  -13.1532    0.0000 C   0  0  1  0  0  0
    3.2653  -14.3780    0.0000 C   0  0  2  0  0  0
    4.6879  -14.3881    0.0000 O   0  0
    2.5627  -13.9700    0.0000 C   0  0  2  0  0  0
    1.8604  -12.7408    0.0000 C   0  0
    3.2637  -15.1966    0.0000 O   0  0
    1.8512  -14.3745    0.0000 O   0  0
    1.1569  -13.1465    0.0000 O   0  0
    3.9596  -11.2964    0.0000 C   0  0  2  0  0  0
    3.9665  -10.4814    0.0000 C   0  0  1  0  0  0
    4.6796  -11.7018    0.0000 C   0  0  1  0  0  0
    3.1859  -11.5405    0.0000 C   0  0  1  0  0  0
    4.6796  -10.0682    0.0000 C   0  0
    3.1928  -10.2268    0.0000 C   0  0
    3.9596   -9.6663    0.0000 O   0  0
    5.3775  -11.2999    0.0000 O   0  0
    2.7115  -10.8764    0.0000 C   0  0
    2.7254  -12.3030    0.0000 C   0  0
    2.3122  -11.8010    0.0000 O   0  0
    5.3775  -10.4814    0.0000 C   0  0
    4.6796   -9.2531    0.0000 C   0  0
    5.3809   -8.8477    0.0000 O   0  0
    3.9630   -8.8477    0.0000 O   0  0
    6.0857   -9.2531    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  1  6
 16 23  1  1
 17 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 18 21  1  0
 20 24  1  0
 15  1  1  1
M  END
> <Source_Id>
C09784

> <Synonyms>
Ipolamiide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ipolamiide

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)CC[C@]13O

> <MMDid>
6782

> <Molecular_Formula>
C17H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.147515

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   15.1137   -8.2988    0.0000 C   0  0  1  0  0  0
   15.1033   -9.1264    0.0000 C   0  0  1  0  0  0
   15.8171   -7.8885    0.0000 C   0  0  2  0  0  0
   14.3309   -8.0333    0.0000 C   0  0
   14.3137   -9.3712    0.0000 C   0  0  2  0  0  0
   15.8171   -9.5367    0.0000 C   0  0
   16.5309   -8.2988    0.0000 C   0  0
   15.8206   -7.0609    0.0000 C   0  0
   13.8378   -8.6988    0.0000 C   0  0
   15.8206  -10.3609    0.0000 O   0  0
   16.5309   -9.1264    0.0000 O   0  0
   14.0486  -10.1525    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  5  9  1  0
  5 12  1  1
M  END
> <Source_Id>
C09785
LMPR0102070011

> <Synonyms>
(+)-Iridodial
LMPR0102070011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Iridodial

> <Canonical_Smiles>
C[C@@H](C=O)[C@H]1CC[C@H](C)[C@H]1C=O

> <MMDid>
6783

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
    7.3992   -5.9329    0.0000 C   0  0  1  0  0  0
    7.3992   -6.7605    0.0000 C   0  0  1  0  0  0
    8.1234   -5.5294    0.0000 C   0  0  1  0  0  0
    6.6130   -5.6777    0.0000 C   0  0
    6.6096   -7.0191    0.0000 C   0  0  2  0  0  0
    8.1130   -7.1811    0.0000 C   0  0
    8.8372   -5.9467    0.0000 C   0  0
    8.1303   -4.6984    0.0000 C   0  0
    6.1268   -6.3467    0.0000 C   0  0
    8.8303   -6.7708    0.0000 O   0  0
    9.5579   -5.5398    0.0000 O   0  0
    6.3534   -7.8033    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  6 10  1  0
  7 11  2  0
  5  9  1  0
  7 10  1  0
  5 12  1  1
M  END
> <Source_Id>
C09786

> <Synonyms>
Iridomyrmecin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iridomyrmecin

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@H](C)C(=O)OC[C@H]12

> <MMDid>
6784

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    9.2724   -4.6176    0.0000 C   0  0  2  0  0  0
   10.0704   -4.3658    0.0000 C   0  0  2  0  0  0
    9.5283   -5.4121    0.0000 C   0  0  2  0  0  0
    8.7855   -3.9478    0.0000 C   0  0
    8.4400   -4.6141    0.0000 O   0  0
   10.0704   -3.5333    0.0000 C   0  0  2  0  0  0
   10.7995   -4.7803    0.0000 C   0  0  1  0  0  0
    8.8510   -5.9066    0.0000 C   0  0
   10.3711   -5.5059    0.0000 O   0  0
    9.2759   -3.2706    0.0000 C   0  0
    8.1772   -5.4086    0.0000 C   0  0
   10.7995   -3.1085    0.0000 C   0  0
   11.5208   -4.3658    0.0000 O   0  0
    8.8475   -6.7426    0.0000 C   0  0
    7.3792   -5.6645    0.0000 O   0  0
   11.5208   -3.5264    0.0000 C   0  0
   10.7995   -2.2691    0.0000 C   0  0
   11.5208   -1.8512    0.0000 O   0  0
   10.0704   -1.8546    0.0000 O   0  0
   12.2464   -2.2691    0.0000 C   0  0
    8.1230   -7.1562    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  2  0
 11 15  2  0
 12 16  2  0
 12 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
  6 10  1  6
  7  9  1  0
  8 11  1  0
 13 16  1  0
  1  2  1  0
 14 21  1  0
M  END
> <Source_Id>
C09787

> <Synonyms>
Isoplumericin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoplumericin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H]2O[C@H]3\C(=C\C)\C(=O)O[C@]34C=C[C@H]1[C@H]24

> <MMDid>
6785

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    9.2722   -8.4365    0.0000 O   0  0
    8.5656   -9.0280    0.0000 C   0  0  2  0  0  0
    7.8528   -8.6261    0.0000 O   0  0
    8.5760   -9.8506    0.0000 C   0  0  1  0  0  0
    7.1491   -9.0422    0.0000 C   0  0  1  0  0  0
    7.8676  -10.2680    0.0000 C   0  0  2  0  0  0
    9.2930  -10.2525    0.0000 O   0  0
    7.1535   -9.8614    0.0000 C   0  0  2  0  0  0
    6.4291   -8.6385    0.0000 C   0  0
    7.8780  -11.0906    0.0000 O   0  0
    6.4469  -10.2821    0.0000 O   0  0
    5.7274   -9.0544    0.0000 O   0  0
    8.5517   -7.1177    0.0000 C   0  0  2  0  0  0
    8.5483   -6.2984    0.0000 C   0  0  1  0  0  0
    9.2648   -7.5307    0.0000 C   0  0  1  0  0  0
    7.7744   -7.3669    0.0000 C   0  0  2  0  0  0
    9.2648   -5.8888    0.0000 C   0  0
    7.7738   -6.0509    0.0000 C   0  0
    9.9703   -7.1211    0.0000 O   0  0
    7.2953   -6.7081    0.0000 C   0  0
    7.3488   -8.0644    0.0000 C   0  0
    6.9461   -7.4845    0.0000 O   0  0
    9.9703   -6.3018    0.0000 C   0  0
    9.2648   -5.0695    0.0000 C   0  0
    6.5302   -8.0468    0.0000 O   0  0
    9.9772   -4.6599    0.0000 O   0  0
    8.5517   -4.6599    0.0000 O   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 16 22  1  6
 17 23  2  0
 17 24  1  0
 21 25  1  0
 24 26  1  0
 24 27  2  0
 18 20  2  0
 19 23  1  0
 15  1  1  1
M  END
> <Source_Id>
C09788
LMPR0102070012

> <Synonyms>
Monotropein
LMPR0102070012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Monotropein

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C=C[C@](O)(CO)[C@@H]23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6786

> <Molecular_Formula>
C16H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.116215

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    5.8366  -10.3742    0.0000 C   0  0
    5.8332  -11.1915    0.0000 C   0  0
    6.5470   -9.9708    0.0000 O   0  0
    5.1401   -9.9673    0.0000 C   0  0
    6.5401  -11.5984    0.0000 C   0  0
    5.1401  -11.5949    0.0000 C   0  0
    7.2470  -10.3777    0.0000 C   0  0  1  0  0  0
    4.4297  -10.3742    0.0000 C   0  0
    7.2435  -11.1949    0.0000 C   0  0
    6.5366  -12.4087    0.0000 O   0  0
    4.4297  -11.1915    0.0000 C   0  0
    5.1401  -12.4053    0.0000 O   0  0
    3.7263   -9.9639    0.0000 O   0  0
    2.8746  -10.3915    0.0000 C   0  0  1  0  0  0
    2.8746  -11.2018    0.0000 C   0  0  2  0  0  0
    2.1746   -9.9846    0.0000 O   0  0
    3.5642  -11.7742    0.0000 O   0  0
    2.1746  -11.6122    0.0000 C   0  0  2  0  0  0
    1.4677  -10.3915    0.0000 C   0  0  1  0  0  0
    3.5642  -12.9949    0.0000 C   0  0  1  0  0  0
    1.4677  -11.2018    0.0000 C   0  0  1  0  0  0
    2.1780  -12.4225    0.0000 O   0  0
    0.7677   -9.9846    0.0000 C   0  0
    4.2677  -13.3984    0.0000 C   0  0  1  0  0  0
    2.8608  -13.3984    0.0000 O   0  0
    0.7677  -11.6122    0.0000 O   0  0
    0.0608  -10.3880    0.0000 O   0  0
    4.2677  -14.2156    0.0000 C   0  0  1  0  0  0
    4.9711  -12.9949    0.0000 O   0  0
    2.8608  -14.2156    0.0000 C   0  0  2  0  0  0
    3.5642  -14.6191    0.0000 C   0  0  2  0  0  0
    4.9711  -14.6191    0.0000 O   0  0
    2.1573  -14.6191    0.0000 C   0  0
    3.5642  -15.4329    0.0000 O   0  0
    7.9539   -9.9777    0.0000 C   0  0
    8.6504  -10.3880    0.0000 C   0  0
    7.9539   -9.1674    0.0000 C   0  0
    9.3573   -9.9846    0.0000 C   0  0
    8.6608   -8.7639    0.0000 C   0  0
    9.3608   -9.1742    0.0000 C   0  0
   10.0677   -8.7674    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  1  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 39 40  1  0
M  END
> <Source_Id>
C09789
HMDB02927

> <Synonyms>
Naringin
 Naringenin 7-O-neohesperidoside
 Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]
Naringin

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Naringin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6787

> <Molecular_Formula>
C27H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.17921

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   11.6859   -6.3260    0.0000 C   0  0  2  0  0  0
   11.6824   -7.1570    0.0000 C   0  0  1  0  0  0
   10.8962   -6.0708    0.0000 C   0  0
   12.4100   -5.9225    0.0000 C   0  0  1  0  0  0
   10.8893   -7.4087    0.0000 C   0  0  2  0  0  0
   12.3962   -7.5777    0.0000 C   0  0  2  0  0  0
   10.4066   -6.7398    0.0000 C   0  0
   13.1238   -6.3398    0.0000 C   0  0
   12.4135   -5.0949    0.0000 C   0  0
   13.1169   -7.1674    0.0000 O   0  0
   12.3893   -8.4053    0.0000 O   0  0
   10.6304   -8.1921    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  6 10  1  0
  6 11  1  6
  5  7  1  0
  8 10  1  0
  5 12  1  1
M  END
> <Source_Id>
C09790

> <Synonyms>
(+)-Neomatatabiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Neomatatabiol

> <Canonical_Smiles>
C[C@@H]1CO[C@H](O)[C@@H]2[C@@H](C)CC[C@H]12

> <MMDid>
6788

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
    9.4776   -9.5344    0.0000 C   0  0  2  0  0  0
    9.4741  -10.3654    0.0000 C   0  0  1  0  0  0
    8.6879   -9.2792    0.0000 C   0  0
   10.2017   -9.1309    0.0000 C   0  0
    8.6810  -10.6171    0.0000 C   0  0  2  0  0  0
   10.1879  -10.7861    0.0000 C   0  0
    8.1983   -9.9482    0.0000 C   0  0
   10.9155   -9.5482    0.0000 C   0  0
   10.2052   -8.3033    0.0000 C   0  0
   10.9086  -10.3758    0.0000 O   0  0
   10.1810  -11.6137    0.0000 O   0  0
    8.4221  -11.4004    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  5  7  1  0
  8 10  1  0
  5 12  1  1
M  END
> <Source_Id>
C09791
LMPR0102070013

> <Synonyms>
Nepetalactone cis-trans-form
LMPR0102070013

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nepetalactone cis-trans-form

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C

> <MMDid>
6789

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
    9.3074   -7.4094    0.0000 C   0  0  2  0  0  0
    9.3074   -8.2370    0.0000 C   0  0  2  0  0  0
    8.5212   -7.1542    0.0000 C   0  0
   10.0316   -7.0059    0.0000 C   0  0
    8.5178   -8.4956    0.0000 C   0  0  2  0  0  0
   10.0212   -8.6611    0.0000 C   0  0
    8.0316   -7.8232    0.0000 C   0  0
   10.7454   -7.4232    0.0000 C   0  0
   10.0385   -6.1783    0.0000 C   0  0
   10.7419   -8.2508    0.0000 O   0  0
   10.0143   -9.4887    0.0000 O   0  0
    8.2629   -9.2802    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  5  7  1  0
  8 10  1  0
  5 12  1  1
M  END
> <Source_Id>
C09792
LMPR0102070014

> <Synonyms>
Nepetalactone trans-cis-form
LMPR0102070014

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nepetalactone trans-cis-form

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C

> <MMDid>
6790

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    5.5161  -12.5900    0.0000 C   0  0
    5.5126  -13.4107    0.0000 C   0  0
    6.2299  -12.1831    0.0000 O   0  0
    4.8092  -12.1831    0.0000 C   0  0
    6.2230  -13.8279    0.0000 C   0  0
    4.8092  -13.8245    0.0000 C   0  0
    6.9367  -12.5969    0.0000 C   0  0  1  0  0  0
    4.0954  -12.5900    0.0000 C   0  0
    6.9333  -13.4176    0.0000 C   0  0
    6.2195  -14.6486    0.0000 O   0  0
    4.0954  -13.4107    0.0000 C   0  0
    4.8092  -14.6451    0.0000 O   0  0
    3.3850  -12.1796    0.0000 O   0  0
    2.5712  -12.5934    0.0000 C   0  0  2  0  0  0
    1.8643  -12.1865    0.0000 O   0  0
    2.5712  -13.4141    0.0000 C   0  0  1  0  0  0
    1.1471  -12.5934    0.0000 C   0  0  2  0  0  0
    1.8643  -13.8279    0.0000 C   0  0  2  0  0  0
    3.2816  -13.8279    0.0000 O   0  0
    0.4367  -12.1865    0.0000 C   0  0
    1.1471  -13.4141    0.0000 C   0  0  2  0  0  0
    1.8643  -14.6486    0.0000 O   0  0
    0.4367  -13.8279    0.0000 O   0  0
    7.6533  -12.1880    0.0000 C   0  0
    7.6505  -11.3727    0.0000 C   0  0
    8.3609  -12.6038    0.0000 C   0  0
    8.3678  -10.9624    0.0000 C   0  0
    9.0712  -12.2003    0.0000 C   0  0
    9.0747  -11.3796    0.0000 C   0  0
    9.7885  -10.9693    0.0000 O   0  0
   -0.2805  -12.5973    0.0000 O   0  0
   -2.5375  -13.1083    0.0000 C   0  0  1  0  0  0
   -2.5375  -13.9333    0.0000 C   0  0  1  0  0  0
   -1.8213  -14.3458    0.0000 C   0  0  2  0  0  0
   -1.1093  -13.9333    0.0000 C   0  0  2  0  0  0
   -1.1093  -13.1083    0.0000 C   0  0  1  0  0  0
   -1.8213  -12.6958    0.0000 O   0  0
   -3.2518  -12.6955    0.0000 C   0  0
   -3.2518  -14.3462    0.0000 O   0  0
   -1.8203  -15.1708    0.0000 O   0  0
   -0.3945  -14.3453    0.0000 O   0  0
 16 18  1  0
 16 19  1  6
 17 20  1  1
 17 21  1  0
 18 22  1  1
 21 23  1  6
  7  9  1  0
  8 11  1  0
 18 21  1  0
  7 24  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 28 29  2  0
 20 31  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 36 31  1  1
 14 13  1  1
 32 38  1  6
 14 15  1  0
 33 39  1  1
 14 16  1  0
 34 40  1  6
 15 17  1  0
 35 41  1  6
M  END
> <Source_Id>
C09793

> <Synonyms>
Narirutin
 Naringenin 7-O-rutinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narirutin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6791

> <Molecular_Formula>
C27H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.17921

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
    7.1816  -12.6951    0.0000 O   0  0
    6.5007  -13.2199    0.0000 C   0  0  2  0  0  0
    5.7990  -12.8070    0.0000 O   0  0
    6.4979  -14.0369    0.0000 C   0  0  1  0  0  0
    5.0857  -13.2124    0.0000 C   0  0  1  0  0  0
    5.7894  -14.4426    0.0000 C   0  0  2  0  0  0
    7.2014  -14.4468    0.0000 O   0  0
    5.0835  -14.0298    0.0000 C   0  0  2  0  0  0
    4.3823  -12.8025    0.0000 C   0  0
    5.7866  -15.2597    0.0000 O   0  0
    4.3743  -14.4352    0.0000 O   0  0
    3.6748  -13.2086    0.0000 O   0  0
    6.4940  -10.4807    0.0000 C   0  0  1  0  0  0
    6.4905  -11.2992    0.0000 C   0  0
    7.2022  -10.0753    0.0000 C   0  0
    5.7927  -10.0719    0.0000 C   0  0
    7.1953  -11.7089    0.0000 C   0  0  1  0  0  0
    5.7927  -11.7055    0.0000 C   0  0
    7.9118  -10.4876    0.0000 C   0  0
    7.2056   -9.2602    0.0000 C   0  0
    5.0345  -10.5057    0.0000 C   0  0
    7.9083  -11.3061    0.0000 O   0  0
    5.0365  -11.3323    0.0000 C   0  0
    7.9186   -8.8540    0.0000 O   0  0
    6.5009   -8.8471    0.0000 O   0  0
    4.3755  -10.0719    0.0000 O   0  0
    4.1678  -10.9201    0.0000 O   0  0
    8.6234   -9.2671    0.0000 C   0  0
    3.6708  -10.4773    0.0000 C   0  0
    2.9661  -10.0684    0.0000 C   0  0
    2.2599  -10.4738    0.0000 C   0  0
    1.5517  -10.0650    0.0000 C   0  0
    2.2599  -11.2924    0.0000 C   0  0
    0.8435  -10.4738    0.0000 C   0  0
    1.5517  -11.7020    0.0000 C   0  0
    0.8435  -11.2924    0.0000 C   0  0
    0.1311  -10.0684    0.0000 O   0  0
    0.1346  -11.7020    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
 36 38  1  0
 19 22  1  0
 35 36  1  0
 17  1  1  1
M  END
> <Source_Id>
C09794

> <Synonyms>
Oleuropein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oleuropein

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)\[C@@H]1CC(=O)OCCc3ccc(O)c(O)c3

> <MMDid>
6792

> <Molecular_Formula>
C25H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.184295

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    6.5513  -12.8851    0.0000 O   0  0
    5.8724  -13.3940    0.0000 C   0  0  2  0  0  0
    5.1776  -12.9860    0.0000 O   0  0
    5.8673  -14.2090    0.0000 C   0  0  1  0  0  0
    4.4795  -13.3858    0.0000 C   0  0  1  0  0  0
    5.1633  -14.6012    0.0000 C   0  0  2  0  0  0
    6.5661  -14.6171    0.0000 O   0  0
    4.4685  -14.1932    0.0000 C   0  0  2  0  0  0
    3.7807  -12.9736    0.0000 C   0  0
    5.1582  -15.4120    0.0000 O   0  0
    3.7663  -14.5888    0.0000 O   0  0
    3.0710  -13.3758    0.0000 O   0  0
    5.8616  -11.4916    0.0000 C   0  0  2  0  0  0
    5.8651  -10.6904    0.0000 C   0  0  2  0  0  0
    6.5601  -11.8971    0.0000 C   0  0  1  0  0  0
    5.0948  -11.7392    0.0000 C   0  0
    5.1017  -10.4359    0.0000 C   0  0  2  0  0  0
    6.5739  -10.2842    0.0000 C   0  0
    7.2657  -11.5019    0.0000 O   0  0
    4.6307  -11.0821    0.0000 C   0  0
    4.6052  -12.3044    0.0000 C   0  0
    5.3121   -9.6519    0.0000 O   0  0
    6.3568   -9.5043    0.0000 C   0  0
    7.2692  -10.6973    0.0000 C   0  0
    6.8009   -8.8299    0.0000 O   0  0
    3.5603  -12.3000    0.0000 O   0  0
    2.1167  -12.3042    0.0000 S   0  0
    2.8395  -11.8875    0.0000 C   0  0
    2.8395  -11.0542    0.0000 O   0  0
    1.3939  -11.8875    0.0000 C   0  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  6
 18 23  1  0
 18 24  2  0
 23 25  2  0
 17 20  1  0
 19 24  1  0
 22 23  1  0
  3  5  1  0
 21 26  1  0
 15  1  1  1
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
 27 28  1  0
 28 26  1  0
  8 11  1  6
 28 29  2  0
  6  8  1  0
 27 30  1  0
M  END
> <Source_Id>
C09795

> <Synonyms>
Paederoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paederoside

> <Canonical_Smiles>
CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23

> <MMDid>
6793

> <Molecular_Formula>
C18H22O11S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.088286

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    5.0599   -7.5717    0.0000 C   0  0  2  0  0  0
    5.8579   -7.3199    0.0000 C   0  0  2  0  0  0
    5.3158   -8.3663    0.0000 C   0  0  2  0  0  0
    4.5730   -6.9020    0.0000 C   0  0
    4.2275   -7.5682    0.0000 O   0  0
    5.8579   -6.4875    0.0000 C   0  0  2  0  0  0
    6.5870   -7.7345    0.0000 C   0  0  1  0  0  0
    4.6385   -8.8608    0.0000 C   0  0
    6.1586   -8.4600    0.0000 O   0  0
    5.0634   -6.2247    0.0000 C   0  0
    3.9647   -8.3628    0.0000 C   0  0
    6.5870   -6.0626    0.0000 C   0  0
    7.3083   -7.3199    0.0000 O   0  0
    4.6350   -9.6967    0.0000 C   0  0
    3.1667   -8.6186    0.0000 O   0  0
    7.3083   -6.4806    0.0000 C   0  0
    6.5870   -5.2233    0.0000 C   0  0
    5.3572  -10.1181    0.0000 C   0  0
    7.3083   -4.8053    0.0000 O   0  0
    5.8579   -4.8087    0.0000 O   0  0
    8.0339   -5.2233    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  6
  8 14  2  0
 11 15  2  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
  6 10  1  6
  7  9  1  0
  8 11  1  0
 13 16  1  0
M  END
> <Source_Id>
C09796

> <Synonyms>
Plumericin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plumericin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H]2O[C@H]3\C(=C/C)\C(=O)O[C@]34C=C[C@H]1[C@H]24

> <MMDid>
6794

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    7.6418   -7.8836    0.0000 C   0  0  2  0  0  0
    8.4315   -7.6284    0.0000 C   0  0  2  0  0  0
    7.9004   -8.6664    0.0000 C   0  0
    7.1556   -7.2147    0.0000 C   0  0
    6.8177   -7.8836    0.0000 O   0  0
    8.4280   -6.7974    0.0000 C   0  0  2  0  0  0
    9.1487   -8.0422    0.0000 C   0  0  2  0  0  0
    7.2315   -9.1526    0.0000 C   0  0
    7.6384   -6.5457    0.0000 C   0  0
    6.5625   -8.6664    0.0000 C   0  0
    9.1487   -6.3836    0.0000 C   0  0
    9.1522   -8.8698    0.0000 O   0  0
    9.8659   -7.6284    0.0000 O   0  0
    7.2315   -9.9836    0.0000 C   0  0  2  0  0  0
    5.7728   -8.9250    0.0000 O   0  0
    9.8659   -6.7974    0.0000 C   0  0
    9.1522   -5.5526    0.0000 C   0  0
    9.8659   -9.2836    0.0000 C   0  0  2  0  0  0
    7.9522  -10.3940    0.0000 C   0  0
    6.5142  -10.3974    0.0000 O   0  0
    9.8659   -5.1422    0.0000 O   0  0
    8.4349   -5.1422    0.0000 O   0  0
    9.8625  -10.1112    0.0000 O   0  0
   10.5866   -8.8698    0.0000 C   0  0  1  0  0  0
   10.5832   -5.5526    0.0000 C   0  0
   10.5797  -10.5284    0.0000 C   0  0  1  0  0  0
   11.3039   -9.2905    0.0000 C   0  0  2  0  0  0
   10.5935   -8.0388    0.0000 O   0  0
   11.3004  -10.1181    0.0000 C   0  0  2  0  0  0
   10.5763  -11.3560    0.0000 C   0  0
   12.0246   -8.8767    0.0000 O   0  0
   12.0177  -10.5353    0.0000 O   0  0
   11.2891  -11.7714    0.0000 O   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
 18 12  1  1
 14 19  1  6
 14 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  1  0
 18 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  6
 26 29  1  0
 26 30  1  1
 27 31  1  1
 29 32  1  6
  6  9  1  6
  8 10  1  0
 13 16  1  0
 27 29  1  0
 30 33  1  0
M  END
> <Source_Id>
C09797

> <Synonyms>
Plumieride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plumieride

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=C[C@]34OC(=O)C(=C4)[C@H](C)O

> <MMDid>
6795

> <Molecular_Formula>
C21H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.14243

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    2.5328  -11.9323    0.0000 C   0  0
    3.2389  -11.5240    0.0000 C   0  0
    1.8267  -11.5240    0.0000 O   0  0
    4.0245  -11.2764    0.0000 C   0  0  2  0  0  0
    4.0245  -10.4538    0.0000 C   0  0  1  0  0  0
    4.7299  -11.6826    0.0000 C   0  0  1  0  0  0
    4.7367  -10.0475    0.0000 C   0  0
    3.2389  -10.1951    0.0000 C   0  0  1  0  0  0
    5.4353  -11.2799    0.0000 O   0  0
    2.7576  -10.8599    0.0000 C   0  0
    5.4388  -10.4607    0.0000 C   0  0
    4.7367   -9.2249    0.0000 C   0  0
    2.6645   -9.6172    0.0000 O   0  0
    5.4422   -8.8186    0.0000 O   0  0
    4.0279   -8.8186    0.0000 O   0  0
    6.1477   -9.2214    0.0000 C   0  0
    4.7201  -12.6367    0.0000 O   0  0
    3.8507  -13.1237    0.0000 C   0  0  2  0  0  0
    3.1456  -12.7085    0.0000 O   0  0
    3.8458  -13.9464    0.0000 C   0  0  1  0  0  0
    2.4283  -13.1144    0.0000 C   0  0  1  0  0  0
    3.1298  -14.3504    0.0000 C   0  0  2  0  0  0
    4.5540  -14.3632    0.0000 O   0  0
    2.4204  -13.9354    0.0000 C   0  0  2  0  0  0
    1.7232  -12.6993    0.0000 C   0  0
    3.1249  -15.1731    0.0000 O   0  0
    1.7073  -14.3411    0.0000 O   0  0
    1.0139  -13.1021    0.0000 O   0  0
  8 13  1  1
 12 14  1  0
 12 15  2  0
 14 16  1  0
  8 10  1  0
  9 11  1  0
  1  2  1  0
  6 17  1  1
  1  3  1  0
  4  5  1  0
  4  6  1  0
  4  2  1  6
  5  7  1  6
  5  8  1  0
  6  9  1  0
  2 10  2  0
  7 11  2  0
 18 17  1  1
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 21 25  1  1
 22 26  1  1
 24 27  1  6
 22 24  1  0
  7 12  1  0
 25 28  1  0
M  END
> <Source_Id>
C09798

> <Synonyms>
Scandoside methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scandoside methyl ester

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C=C3CO

> <MMDid>
6796

> <Molecular_Formula>
C17H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.131865

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   11.1207   -8.5547    0.0000 C   0  0  2  0  0  0
   11.9152   -8.3030    0.0000 C   0  0  2  0  0  0
   10.6751   -7.8436    0.0000 C   0  0  1  0  0  0
   10.2814   -8.5900    0.0000 O   0  0
   10.7165   -9.2941    0.0000 C   0  0
   11.9186   -7.4671    0.0000 C   0  0  2  0  0  0
   12.6374   -8.7245    0.0000 C   0  0  1  0  0  0
   11.1207   -7.2009    0.0000 C   0  0  2  0  0  0
    9.8806   -9.3182    0.0000 O   0  0
   12.6512   -7.0526    0.0000 C   0  0
   11.9152   -6.6277    0.0000 O   0  0
   13.3664   -8.3134    0.0000 O   0  0
   12.6305   -9.5603    0.0000 O   0  0
   13.3733   -7.4775    0.0000 C   0  0  2  0  0  0
   13.3560   -9.9887    0.0000 C   0  0
   14.0988   -7.0629    0.0000 O   0  0
   14.0816   -9.5707    0.0000 C   0  0
   14.8168   -7.4913    0.0000 C   0  0
   15.5492   -7.0733    0.0000 C   0  0
   10.8605   -6.4094    0.0000 O   0  0
   10.0272   -6.4171    0.0000 C   0  0
    9.6038   -5.7023    0.0000 C   0  0
    9.6172   -7.1437    0.0000 O   0  0
   10.0161   -4.9806    0.0000 C   0  0
    9.5928   -4.2617    0.0000 C   0  0
    8.7595   -4.2694    0.0000 C   0  0
    8.3495   -4.9960    0.0000 C   0  0
    8.7728   -5.7149    0.0000 C   0  0
    8.3361   -3.5505    0.0000 O   0  0
  6 11  1  1
  7 12  1  0
  7 13  1  1
 10 14  1  0
 13 15  1  0
 14 16  1  1
 15 17  1  0
 16 18  1  0
 18 19  1  0
  3  4  1  1
  6  8  1  0
 12 14  1  0
  8 20  1  1
  2  1  1  6
 20 21  1  0
  1  3  1  0
 21 22  1  0
  1  4  1  0
 21 23  2  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  5  9  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
  6 10  1  0
 26 29  1  0
M  END
> <Source_Id>
C09799

> <Synonyms>
Specionin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Specionin

> <Canonical_Smiles>
CCO[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccc(O)cc3)[C@@H]4O[C@]4(CO)[C@H]2[C@H](OCC)O1

> <MMDid>
6797

> <Molecular_Formula>
C20H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.157685

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    4.6736  -12.5922    0.0000 O   0  0
    3.8982  -13.1174    0.0000 C   0  0  2  0  0  0
    3.1917  -12.6979    0.0000 O   0  0
    3.8890  -13.9353    0.0000 C   0  0  1  0  0  0
    2.4835  -13.0968    0.0000 C   0  0  1  0  0  0
    3.1744  -14.3385    0.0000 C   0  0  2  0  0  0
    4.5998  -14.3549    0.0000 O   0  0
    2.4696  -13.9160    0.0000 C   0  0  2  0  0  0
    1.7769  -12.6773    0.0000 C   0  0
    3.1634  -15.1594    0.0000 O   0  0
    1.7549  -14.3232    0.0000 O   0  0
    1.0619  -13.0816    0.0000 O   0  0
    3.9682  -11.2762    0.0000 C   0  0  2  0  0  0
    3.9717  -10.4569    0.0000 C   0  0  1  0  0  0
    4.6772  -11.6858    0.0000 C   0  0  1  0  0  0
    3.2594  -11.6823    0.0000 C   0  0
    4.6841  -10.0473    0.0000 C   0  0
    3.2628  -10.0473    0.0000 C   0  0
    3.9682   -9.6342    0.0000 O   0  0
    5.3902  -11.2796    0.0000 O   0  0
    2.5504  -11.2727    0.0000 C   0  0
    5.3936  -10.4638    0.0000 C   0  0
    4.6841   -9.2280    0.0000 C   0  0
    3.2628   -9.2280    0.0000 C   0  0
    3.9751   -8.8184    0.0000 O   0  0
    5.3971   -8.8184    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 23 25  1  0
 23 26  2  0
 20 22  1  0
 24 25  1  0
 15  1  1  1
M  END
> <Source_Id>
C09800

> <Synonyms>
Swertiamarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swertiamarin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6798

> <Molecular_Formula>
C16H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.1213

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    8.0624  -10.0440    0.0000 C   0  0  2  0  0  0
    8.8589   -9.7991    0.0000 C   0  0  2  0  0  0
    7.5822   -9.3734    0.0000 C   0  0  2  0  0  0
    8.0624  -10.8716    0.0000 C   0  0
    7.3417  -10.4578    0.0000 O   0  0
    8.8658   -8.9681    0.0000 C   0  0
    9.5727  -10.2164    0.0000 C   0  0  1  0  0  0
    8.0762   -8.7095    0.0000 C   0  0
    6.7512   -9.3745    0.0000 O   0  0
    9.5865   -8.5612    0.0000 C   0  0
   10.2934   -9.8095    0.0000 O   0  0
    9.5658  -11.0440    0.0000 O   0  0
    6.3375   -8.6532    0.0000 C   0  0
   10.2969   -8.9819    0.0000 C   0  0
    9.5900   -7.7336    0.0000 C   0  0
   10.2796  -11.4543    0.0000 C   0  0
    5.5109   -8.6608    0.0000 C   0  0
    6.7486   -7.9349    0.0000 O   0  0
   10.3107   -7.3267    0.0000 O   0  0
   10.9934  -11.0371    0.0000 C   0  0
   10.2831  -12.2819    0.0000 O   0  0
    5.0955   -7.9424    0.0000 C   0  0
   11.0176   -7.7440    0.0000 C   0  0
   11.7107  -11.4509    0.0000 C   0  0
    4.2688   -7.9499    0.0000 C   0  0
    5.5066   -7.2241    0.0000 C   0  0
   11.7383   -7.3405    0.0000 C   0  0
   11.0107   -8.5750    0.0000 O   0  0
   12.4245  -11.0336    0.0000 C   0  0
   11.7107  -12.2784    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  1
  6 10  1  0
  7 11  1  0
  7 12  1  1
  9 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  2  0
 24 29  1  0
 24 30  1  0
  4  5  1  0
  6  8  2  0
 11 14  1  0
M  END
> <Source_Id>
C09801
LMPR0102070015

> <Synonyms>
Valtratum
 Valtrate
LMPR0102070015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Valtratum

> <Canonical_Smiles>
CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]12

> <MMDid>
6799

> <Molecular_Formula>
C22H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.19407

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    4.6709  -12.5949    0.0000 O   0  0
    3.9001  -13.1744    0.0000 C   0  0  2  0  0  0
    3.1900  -12.7608    0.0000 O   0  0
    3.8991  -13.9971    0.0000 C   0  0  1  0  0  0
    2.4819  -13.1718    0.0000 C   0  0  1  0  0  0
    3.1850  -14.4045    0.0000 C   0  0  2  0  0  0
    4.6045  -14.4118    0.0000 O   0  0
    2.4749  -13.9911    0.0000 C   0  0  2  0  0  0
    1.7676  -12.7583    0.0000 C   0  0
    3.1810  -15.2255    0.0000 O   0  0
    1.7626  -14.4020    0.0000 O   0  0
    1.0602  -13.1645    0.0000 O   0  0
    3.9529  -11.2699    0.0000 C   0  0  2  0  0  0
    3.9564  -10.4473    0.0000 C   0  0  1  0  0  0
    4.6583  -11.6831    0.0000 C   0  0  1  0  0  0
    3.1784  -11.5176    0.0000 C   0  0  2  0  0  0
    4.6721  -10.0445    0.0000 C   0  0
    3.1819  -10.1962    0.0000 C   0  0
    5.3749  -11.2803    0.0000 O   0  0
    2.6930  -10.8534    0.0000 C   0  0
    2.5284  -11.9736    0.0000 C   0  0
    5.3818  -10.4611    0.0000 C   0  0
    4.6790   -9.2253    0.0000 C   0  0
    2.5999   -9.6108    0.0000 O   0  0
    5.3887   -8.8156    0.0000 O   0  0
    3.9701   -8.8156    0.0000 O   0  0
    6.0941   -9.2253    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  6
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  2  0
 17 23  1  0
 18 24  2  0
 23 25  1  0
 23 26  2  0
 25 27  1  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
M  END
> <Source_Id>
C09802
LMPR0102070016

> <Synonyms>
Verbenalin
 Cornin (glycoside)
LMPR0102070016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Verbenalin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)CC(=O)[C@H]13

> <MMDid>
6800

> <Molecular_Formula>
C17H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.13695

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    4.3837  -11.3866    0.0000 C   0  0  1  0  0  0
    4.3803  -12.2142    0.0000 C   0  0  1  0  0  0
    3.6734  -10.9728    0.0000 O   0  0
    3.6665  -12.6211    0.0000 C   0  0
    5.1182  -12.6315    0.0000 O   0  0
    2.9561  -11.3832    0.0000 C   0  0
    2.9527  -12.2073    0.0000 C   0  0
    3.6630  -13.4487    0.0000 O   0  0
    5.8906  -13.1280    0.0000 C   0  0  1  0  0  0
    2.2458  -10.9694    0.0000 C   0  0
    2.2458  -12.6211    0.0000 C   0  0
    6.6079  -12.7177    0.0000 C   0  0  1  0  0  0
    5.8872  -13.9522    0.0000 O   0  0
    1.5286  -11.3832    0.0000 C   0  0
    1.5286  -12.2073    0.0000 C   0  0
    2.2458  -13.4453    0.0000 O   0  0
    7.3217  -13.1349    0.0000 C   0  0  1  0  0  0
    6.6113  -11.8935    0.0000 O   0  0
    6.6010  -14.3659    0.0000 C   0  0  2  0  0  0
    0.8148  -10.9694    0.0000 O   0  0
    7.3148  -13.9556    0.0000 C   0  0  2  0  0  0
    8.0389  -12.7246    0.0000 O   0  0
    6.5975  -15.1935    0.0000 C   0  0
    8.0286  -14.3728    0.0000 O   0  0
    5.0998  -10.9770    0.0000 C   0  0
    5.1044  -10.1556    0.0000 C   0  0
    5.8113  -11.3970    0.0000 C   0  0
    5.8182   -9.7453    0.0000 C   0  0
    6.5286  -10.9866    0.0000 C   0  0
    6.5320  -10.1625    0.0000 C   0  0
    5.8217   -8.9211    0.0000 O   0  0
    7.2492   -9.7522    0.0000 O   0  0
 11 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  0
 14 20  1  0
 17 21  1  0
 17 22  1  6
 19 23  1  6
 21 24  1  1
  6  7  2  0
 14 15  1  0
 19 21  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  1 25  1  1
  9  5  1  1
  6 10  1  0
  7 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 29 30  2  0
M  END
> <Source_Id>
C09803

> <Synonyms>
Neoastilbin
 (2S,3S)-Taxifolin 3-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoastilbin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6801

> <Molecular_Formula>
C21H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.116215

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   11.2707  -10.2642    0.0000 C   0  0  2  0  0  0
   11.2741  -11.0953    0.0000 C   0  0  1  0  0  0
   10.4776  -10.0159    0.0000 C   0  0
   12.0017   -9.8608    0.0000 C   0  0
   10.4879  -11.3608    0.0000 C   0  0  2  0  0  0
   11.9879  -11.5159    0.0000 C   0  0  1  0  0  0
    9.9914  -10.6918    0.0000 C   0  0
   12.7155  -10.2780    0.0000 C   0  0
   12.0086   -9.0332    0.0000 C   0  0
   12.7086  -11.1056    0.0000 O   0  0
   11.9810  -12.3435    0.0000 O   0  0
   10.2415  -12.1481    0.0000 C   0  0
  2  1  1  6
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  6 10  1  0
  6 11  1  1
  5  7  1  0
  8 10  1  0
  5 12  1  1
M  END
> <Source_Id>
C09804
LMPR0102070017

> <Synonyms>
(+)-Iridodial
LMPR0102070017

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Iridodial

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C

> <MMDid>
6802

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    5.8388  -10.7418    0.0000 C   0  0
    5.8353  -11.5487    0.0000 C   0  0
    6.5422  -10.3384    0.0000 O   0  0
    5.1422  -10.3384    0.0000 C   0  0
    6.5353  -11.9556    0.0000 C   0  0
    5.1422  -11.9522    0.0000 C   0  0
    7.2388  -10.7487    0.0000 C   0  0  1  0  0  0
    4.4388  -10.7418    0.0000 C   0  0
    7.2353  -11.5556    0.0000 C   0  0
    6.5319  -12.7660    0.0000 O   0  0
    4.4388  -11.5487    0.0000 C   0  0
    5.1457  -12.7625    0.0000 O   0  0
    3.7353  -10.3315    0.0000 O   0  0
    2.8871  -10.7246    0.0000 C   0  0  1  0  0  0
    2.8871  -11.5315    0.0000 C   0  0  2  0  0  0
    2.1905  -10.3211    0.0000 O   0  0
    3.6250  -12.0866    0.0000 O   0  0
    2.1905  -11.9384    0.0000 C   0  0  2  0  0  0
    1.4836  -10.7246    0.0000 C   0  0  1  0  0  0
    3.6319  -13.4453    0.0000 C   0  0  1  0  0  0
    1.4836  -11.5315    0.0000 C   0  0  1  0  0  0
    2.1905  -12.7453    0.0000 O   0  0
    0.7871  -10.3211    0.0000 C   0  0
    4.3319  -13.8487    0.0000 C   0  0  1  0  0  0
    2.9284  -13.8487    0.0000 O   0  0
    0.7871  -11.9384    0.0000 O   0  0
    0.0871  -10.7246    0.0000 O   0  0
    4.3319  -14.6591    0.0000 C   0  0  1  0  0  0
    5.0284  -13.4453    0.0000 O   0  0
    2.9284  -14.6591    0.0000 C   0  0  2  0  0  0
    3.6319  -15.0625    0.0000 C   0  0  2  0  0  0
    5.0284  -15.0625    0.0000 O   0  0
    2.2284  -15.0625    0.0000 C   0  0
    3.6319  -15.8694    0.0000 O   0  0
    7.9422  -10.3453    0.0000 C   0  0
    7.9422   -9.5384    0.0000 C   0  0
    8.6388  -10.7556    0.0000 C   0  0
    8.6457   -9.1384    0.0000 C   0  0
    9.3388  -10.3556    0.0000 C   0  0
    9.3422   -9.5453    0.0000 C   0  0
    8.6491   -8.3315    0.0000 O   0  0
   10.0457   -9.1453    0.0000 O   0  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  1  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
 35 36  1  0
 35 37  2  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 38 41  1  0
 40 42  1  0
 39 40  2  0
M  END
> <Source_Id>
C09805

> <Synonyms>
Neoeriocitrin
 Eriodictyol 7-O-neohesperidoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoeriocitrin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6803

> <Molecular_Formula>
C27H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.174125

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
    5.4092  -10.7435    0.0000 C   0  0
    5.4057  -11.5504    0.0000 C   0  0
    6.1126  -10.3401    0.0000 O   0  0
    4.7126  -10.3401    0.0000 C   0  0
    6.1057  -11.9573    0.0000 C   0  0
    4.7126  -11.9539    0.0000 C   0  0
    6.8092  -10.7504    0.0000 C   0  0  1  0  0  0
    4.0092  -10.7435    0.0000 C   0  0
    6.8057  -11.5573    0.0000 C   0  0
    6.1023  -12.7677    0.0000 O   0  0
    4.0092  -11.5504    0.0000 C   0  0
    4.7161  -12.7642    0.0000 O   0  0
    3.3057  -10.3332    0.0000 O   0  0
    2.4574  -10.7263    0.0000 C   0  0  1  0  0  0
    2.4574  -11.5332    0.0000 C   0  0  2  0  0  0
    1.7609  -10.3228    0.0000 O   0  0
    3.1954  -12.0884    0.0000 O   0  0
    1.7609  -11.9401    0.0000 C   0  0  2  0  0  0
    1.0540  -10.7263    0.0000 C   0  0  1  0  0  0
    3.2023  -13.4470    0.0000 C   0  0  1  0  0  0
    1.0540  -11.5332    0.0000 C   0  0  1  0  0  0
    1.7609  -12.7470    0.0000 O   0  0
    0.3574  -10.3228    0.0000 C   0  0
    3.9023  -13.8504    0.0000 C   0  0  1  0  0  0
    2.4988  -13.8504    0.0000 O   0  0
    0.3574  -11.9401    0.0000 O   0  0
   -0.3426  -10.7263    0.0000 O   0  0
    3.9023  -14.6608    0.0000 C   0  0  1  0  0  0
    4.5988  -13.4470    0.0000 O   0  0
    2.4988  -14.6608    0.0000 C   0  0  2  0  0  0
    3.2023  -15.0642    0.0000 C   0  0  2  0  0  0
    4.5988  -15.0642    0.0000 O   0  0
    1.7988  -15.0642    0.0000 C   0  0
    3.2023  -15.8711    0.0000 O   0  0
    7.5126  -10.3470    0.0000 C   0  0
    7.5126   -9.5401    0.0000 C   0  0
    8.2092  -10.7573    0.0000 C   0  0
    8.2161   -9.1401    0.0000 C   0  0
    8.9092  -10.3573    0.0000 C   0  0
    8.9126   -9.5470    0.0000 C   0  0
    8.2195   -8.3332    0.0000 O   0  0
    9.6161   -9.1470    0.0000 O   0  0
   10.3264   -9.5642    0.0000 C   0  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  1  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
 35 36  1  0
 35 37  2  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 38 41  1  0
 40 42  1  0
 42 43  1  0
 39 40  2  0
M  END
> <Source_Id>
C09806

> <Synonyms>
Neohesperidin
 Hesperetin 7-O-neohesperidoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neohesperidin

> <Canonical_Smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2

> <MMDid>
6804

> <Molecular_Formula>
C28H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.189775

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -1.1035   -0.8621    0.0000 C   0  0
   -1.1035   -0.0345    0.0000 C   0  0
   -1.8172   -1.2759    0.0000 C   0  0
   -0.3897   -1.2759    0.0000 C   0  0
   -1.8172    0.3828    0.0000 C   0  0
   -0.3828    0.3828    0.0000 O   0  0
   -2.5379   -0.8621    0.0000 C   0  0
    0.3276   -0.8621    0.0000 C   0  0  3  0  0  0
   -0.3897   -2.1000    0.0000 O   0  0
   -2.5379   -0.0345    0.0000 C   0  0
    0.3276   -0.0379    0.0000 C   0  0
    1.0414   -1.2759    0.0000 O   0  0
   -3.2552    0.3793    0.0000 O   0  0
    1.0414    0.3724    0.0000 C   0  0
   -3.9690   -0.0345    0.0000 C   0  0
    1.7552   -0.0414    0.0000 C   0  0
    1.0414    1.1966    0.0000 C   0  0
    2.4690    0.3724    0.0000 C   0  0
    1.7552    1.6103    0.0000 C   0  0
    2.4690    1.1966    0.0000 C   0  0
    3.1828    1.6103    0.0000 O   0  0
    3.8966    1.1966    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  8 11  1  0
  8 12  1  4
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
  7 10  1  0
 19 20  1  0
M  END
> <Source_Id>
C09807

> <Synonyms>
Odoratol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Odoratol

> <Canonical_Smiles>
COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1

> <MMDid>
6805

> <Molecular_Formula>
C17H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.115425

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    5.8650  -12.5066    0.0000 C   0  0
    5.1581  -12.0928    0.0000 C   0  0
    5.8615  -13.3273    0.0000 C   0  0
    6.5788  -12.0962    0.0000 O   0  0
    4.4477  -12.5066    0.0000 C   0  0
    5.1615  -11.2721    0.0000 C   0  0
    6.5719  -13.7376    0.0000 C   0  0
    5.1581  -13.7342    0.0000 C   0  0
    7.2857  -12.5135    0.0000 C   0  0  1  0  0  0
    3.7339  -12.0893    0.0000 O   0  0
    4.4477  -13.3273    0.0000 C   0  0
    5.8719  -10.8652    0.0000 C   0  0
    7.2822  -13.3342    0.0000 C   0  0  1  0  0  0
    6.5684  -14.5583    0.0000 O   0  0
    5.1615  -14.5549    0.0000 O   0  0
    2.8374  -12.5238    0.0000 C   0  0  2  0  0  0
    5.8719  -10.0445    0.0000 C   0  0
    7.9926  -13.7445    0.0000 O   0  0
    2.1305  -12.1100    0.0000 O   0  0
    2.8374  -13.3445    0.0000 C   0  0  1  0  0  0
    6.5822   -9.6342    0.0000 C   0  0
    5.1615   -9.6307    0.0000 C   0  0
    1.4133  -12.5238    0.0000 C   0  0  1  0  0  0
    2.1305  -13.7514    0.0000 C   0  0  2  0  0  0
    3.5477  -13.7514    0.0000 O   0  0
    1.4133  -13.3445    0.0000 C   0  0  2  0  0  0
    0.7029  -12.1100    0.0000 C   0  0
    2.1305  -14.5721    0.0000 O   0  0
    0.7029  -13.7514    0.0000 O   0  0
   -0.0074  -12.5238    0.0000 O   0  0
    8.0030  -12.1060    0.0000 C   0  0
    8.7098  -12.5204    0.0000 C   0  0
    7.9995  -11.2859    0.0000 C   0  0
    9.4236  -12.1100    0.0000 C   0  0
    8.7167  -10.8790    0.0000 C   0  0
    9.4270  -11.2893    0.0000 C   0  0
   10.1374  -10.8859    0.0000 O   0  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 16 10  1  1
 12 17  2  0
 13 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  6
 23 26  1  0
 23 27  1  1
 24 28  1  1
 26 29  1  6
 27 30  1  0
  8 11  2  0
  9 13  1  0
 24 26  1  0
  9 31  1  6
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
 36 37  1  0
 35 36  1  0
M  END
> <Source_Id>
C09808

> <Synonyms>
Phellamurin
 8-Prenyldihydrokaempferol 7-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phellamurin

> <Canonical_Smiles>
CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C

> <MMDid>
6806

> <Molecular_Formula>
C26H30O11

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.178815

$$$$

  SciTegic01210910582D

 56 59  0  0  0  0            999 V2000
    0.4897    2.9138    0.0000 N   0  0
    0.1759    1.6035    0.0000 C   0  0  2  0  0  0
   -0.8310    2.9138    0.0000 C   0  0
    0.4897    3.6793    0.0000 C   0  0
   -0.4552    2.0586    0.0000 O   0  0
   -0.0517    0.8862    0.0000 C   0  0  1  0  0  0
   -0.8310    3.6793    0.0000 C   0  0
   -1.5000    2.5310    0.0000 N   0  0
   -0.1724    4.0621    0.0000 N   0  0
   -1.0690    1.6103    0.0000 C   0  0  1  0  0  0
   -0.8276    0.8862    0.0000 C   0  0  1  0  0  0
    0.3862    0.2759    0.0000 O   0  0
   -1.5000    4.0586    0.0000 C   0  0
   -2.1552    2.9138    0.0000 C   0  0
   -1.7724    1.8310    0.0000 C   0  0
   -1.2103    0.3483    0.0000 O   0  0
   -2.1552    3.6793    0.0000 N   0  0
   -1.5035    4.8103    0.0000 N   0  0
   -2.8069    1.3448    0.0000 O   0  0
   -2.0207    0.3517    0.0000 P   0  0
   -4.0207    1.3276    0.0000 P   0  0
   -1.9621    1.0759    0.0000 O   0  0
   -2.7586    0.3310    0.0000 O   0  0
   -2.0241   -0.4069    0.0000 O   0  0
   -4.0207   -0.2724    0.0000 O   0  0
   -4.0138    2.1000    0.0000 O   0  0
   -4.7724    1.3448    0.0000 O   0  0
   -4.0138   -1.8103    0.0000 P   0  0
   -3.2241   -1.7966    0.0000 O   0  0
   -4.0276   -2.7069    0.0000 O   0  0
   -4.7690   -1.7966    0.0000 O   0  0
   -2.5724   -1.4207    0.0000 C   0  0
   -1.9172   -1.7966    0.0000 C   0  0
   -1.2621   -1.4207    0.0000 C   0  0
   -1.9103   -2.5000    0.0000 C   0  0
   -1.9310   -1.0172    0.0000 C   0  0
   -0.6103   -1.7966    0.0000 C   0  0
   -1.2621   -0.6586    0.0000 O   0  0
    0.0517   -1.4207    0.0000 N   0  0
   -0.6103   -2.5517    0.0000 O   0  0
    0.7000   -1.7966    0.0000 C   0  0
    1.3586   -1.4207    0.0000 C   0  0
    2.0103   -1.7966    0.0000 C   0  0
    2.6690   -1.4207    0.0000 N   0  0
    2.0103   -2.5517    0.0000 O   0  0
    3.3207   -1.7966    0.0000 C   0  0
    3.9828   -1.4207    0.0000 C   0  0
    4.6345   -1.8035    0.0000 S   0  0
    5.2966   -1.4276    0.0000 C   0  0
    5.9517   -1.8103    0.0000 C   0  0
    5.3000   -0.6655    0.0000 O   0  0
    5.9483   -2.5690    0.0000 C   0  0
    6.6138   -1.4310    0.0000 C   0  0
    6.6069   -2.9448    0.0000 C   0  0
    7.2690   -1.8172    0.0000 C   0  0
    7.2655   -2.5724    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  2  0
 53 55  2  0
 54 56  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C09809

> <Synonyms>
Cyclohex-2,5-diene-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohex-2,5-diene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4

> <MMDid>
6807

> <Molecular_Formula>
C28H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.15708

$$$$

  SciTegic01210910582D

 56 59  0  0  0  0            999 V2000
    0.4897    2.9138    0.0000 N   0  0
    0.1759    1.6035    0.0000 C   0  0  2  0  0  0
   -0.8310    2.9138    0.0000 C   0  0
    0.4897    3.6793    0.0000 C   0  0
   -0.4552    2.0586    0.0000 O   0  0
   -0.0517    0.8862    0.0000 C   0  0  1  0  0  0
   -0.8310    3.6793    0.0000 C   0  0
   -1.5000    2.5310    0.0000 N   0  0
   -0.1724    4.0621    0.0000 N   0  0
   -1.0690    1.6103    0.0000 C   0  0  1  0  0  0
   -0.8276    0.8862    0.0000 C   0  0  1  0  0  0
    0.3862    0.2759    0.0000 O   0  0
   -1.5000    4.0586    0.0000 C   0  0
   -2.1552    2.9138    0.0000 C   0  0
   -1.7724    1.8310    0.0000 C   0  0
   -1.2103    0.3483    0.0000 O   0  0
   -2.1552    3.6793    0.0000 N   0  0
   -1.5035    4.8103    0.0000 N   0  0
   -2.8069    1.3448    0.0000 O   0  0
   -2.0207    0.3517    0.0000 P   0  0
   -4.0207    1.3276    0.0000 P   0  0
   -1.9621    1.0759    0.0000 O   0  0
   -2.7586    0.3310    0.0000 O   0  0
   -2.0241   -0.4069    0.0000 O   0  0
   -4.0207   -0.2724    0.0000 O   0  0
   -4.0138    2.1000    0.0000 O   0  0
   -4.7724    1.3448    0.0000 O   0  0
   -4.0138   -1.8103    0.0000 P   0  0
   -3.2241   -1.7966    0.0000 O   0  0
   -4.0276   -2.7069    0.0000 O   0  0
   -4.7690   -1.7966    0.0000 O   0  0
   -2.5724   -1.4207    0.0000 C   0  0
   -1.9172   -1.7966    0.0000 C   0  0
   -1.2621   -1.4207    0.0000 C   0  0
   -1.9103   -2.5000    0.0000 C   0  0
   -1.9310   -1.0172    0.0000 C   0  0
   -0.6103   -1.7966    0.0000 C   0  0
   -1.2621   -0.6586    0.0000 O   0  0
    0.0517   -1.4207    0.0000 N   0  0
   -0.6103   -2.5517    0.0000 O   0  0
    0.7000   -1.7966    0.0000 C   0  0
    1.3586   -1.4207    0.0000 C   0  0
    2.0103   -1.7966    0.0000 C   0  0
    2.6690   -1.4207    0.0000 N   0  0
    2.0103   -2.5517    0.0000 O   0  0
    3.3207   -1.7966    0.0000 C   0  0
    3.9828   -1.4207    0.0000 C   0  0
    4.6345   -1.8035    0.0000 S   0  0
    5.2966   -1.4276    0.0000 C   0  0
    5.9517   -1.8103    0.0000 C   0  0
    5.3000   -0.6655    0.0000 O   0  0
    5.9483   -2.5690    0.0000 C   0  0
    6.6138   -1.4310    0.0000 C   0  0
    6.6069   -2.9448    0.0000 C   0  0
    7.2690   -1.8172    0.0000 C   0  0
    7.2655   -2.5724    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C09810

> <Synonyms>
Cyclohex-1,4-diene-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohex-1,4-diene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4

> <MMDid>
6808

> <Molecular_Formula>
C28H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.15708

$$$$

  SciTegic01210910582D

 56 59  0  0  0  0            999 V2000
    0.4897    2.9138    0.0000 N   0  0
    0.1759    1.6035    0.0000 C   0  0  2  0  0  0
   -0.8310    2.9138    0.0000 C   0  0
    0.4897    3.6793    0.0000 C   0  0
   -0.4552    2.0586    0.0000 O   0  0
   -0.0517    0.8862    0.0000 C   0  0  1  0  0  0
   -0.8310    3.6793    0.0000 C   0  0
   -1.5000    2.5310    0.0000 N   0  0
   -0.1724    4.0621    0.0000 N   0  0
   -1.0690    1.6103    0.0000 C   0  0  1  0  0  0
   -0.8276    0.8862    0.0000 C   0  0  1  0  0  0
    0.3862    0.2759    0.0000 O   0  0
   -1.5000    4.0586    0.0000 C   0  0
   -2.1552    2.9138    0.0000 C   0  0
   -1.7724    1.8310    0.0000 C   0  0
   -1.2103    0.3483    0.0000 O   0  0
   -2.1552    3.6793    0.0000 N   0  0
   -1.5035    4.8103    0.0000 N   0  0
   -2.8069    1.3448    0.0000 O   0  0
   -2.0207    0.3517    0.0000 P   0  0
   -4.0207    1.3276    0.0000 P   0  0
   -1.9621    1.0759    0.0000 O   0  0
   -2.7586    0.3310    0.0000 O   0  0
   -2.0241   -0.4069    0.0000 O   0  0
   -4.0207   -0.2724    0.0000 O   0  0
   -4.0138    2.1000    0.0000 O   0  0
   -4.7724    1.3448    0.0000 O   0  0
   -4.0138   -1.8103    0.0000 P   0  0
   -3.2241   -1.7966    0.0000 O   0  0
   -4.0276   -2.7069    0.0000 O   0  0
   -4.7690   -1.7966    0.0000 O   0  0
   -2.5724   -1.4207    0.0000 C   0  0
   -1.9172   -1.7966    0.0000 C   0  0
   -1.2621   -1.4207    0.0000 C   0  0
   -1.9103   -2.5000    0.0000 C   0  0
   -1.9310   -1.0172    0.0000 C   0  0
   -0.6103   -1.7966    0.0000 C   0  0
   -1.2621   -0.6586    0.0000 O   0  0
    0.0517   -1.4207    0.0000 N   0  0
   -0.6103   -2.5517    0.0000 O   0  0
    0.7000   -1.7966    0.0000 C   0  0
    1.3586   -1.4207    0.0000 C   0  0
    2.0103   -1.7966    0.0000 C   0  0
    2.6690   -1.4207    0.0000 N   0  0
    2.0103   -2.5517    0.0000 O   0  0
    3.3207   -1.7966    0.0000 C   0  0
    3.9828   -1.4207    0.0000 C   0  0
    4.6345   -1.8035    0.0000 S   0  0
    5.2966   -1.4276    0.0000 C   0  0
    5.9517   -1.8103    0.0000 C   0  0
    5.3000   -0.6690    0.0000 O   0  0
    5.9483   -2.5655    0.0000 C   0  0
    6.6103   -1.4276    0.0000 C   0  0
    6.6035   -2.9483    0.0000 C   0  0
    7.2690   -1.8138    0.0000 C   0  0
    7.2655   -2.5724    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C09811

> <Synonyms>
Cyclohex-1-ene-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohex-1-ene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4

> <MMDid>
6809

> <Molecular_Formula>
C28H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.17273

$$$$

  SciTegic01210910582D

 57 60  0  0  0  0            999 V2000
    0.3828    2.9690    0.0000 N   0  0
    0.0655    1.6448    0.0000 C   0  0  1  0  0  0
   -0.9586    2.9690    0.0000 C   0  0
    0.3828    3.7379    0.0000 C   0  0
   -0.1690    0.9103    0.0000 C   0  0  1  0  0  0
   -0.5828    2.0897    0.0000 O   0  0
   -0.9586    3.7379    0.0000 C   0  0
   -1.6345    2.5724    0.0000 N   0  0
   -0.2931    4.1207    0.0000 N   0  0
   -0.9517    0.9103    0.0000 C   0  0  1  0  0  0
    0.2759    0.2862    0.0000 O   0  0
   -1.2000    1.6448    0.0000 C   0  0  1  0  0  0
   -1.6345    4.1241    0.0000 C   0  0
   -2.3000    2.9690    0.0000 C   0  0
   -1.3448    0.3586    0.0000 O   0  0
   -1.9069    1.8621    0.0000 C   0  0
   -2.3000    3.7379    0.0000 N   0  0
   -1.6345    4.8828    0.0000 N   0  0
   -2.1586    0.3621    0.0000 P   0  0
   -2.9552    1.3724    0.0000 O   0  0
   -2.1000    1.0931    0.0000 O   0  0
   -2.9069    0.3483    0.0000 O   0  0
   -2.1621   -0.4000    0.0000 O   0  0
   -4.1931    1.3483    0.0000 P   0  0
   -4.1931   -0.2655    0.0000 O   0  0
   -4.1759    2.1345    0.0000 O   0  0
   -4.9483    1.3724    0.0000 O   0  0
   -4.1759   -1.8172    0.0000 P   0  0
   -3.3793   -1.8069    0.0000 O   0  0
   -4.1966   -2.7310    0.0000 O   0  0
   -4.9448   -1.8069    0.0000 O   0  0
   -2.7172   -1.4276    0.0000 C   0  0
   -2.0517   -1.8069    0.0000 C   0  0
   -1.4000   -1.4276    0.0000 C   0  0
   -2.0448   -2.5241    0.0000 C   0  0
   -2.0724   -1.0207    0.0000 C   0  0
   -0.7379   -1.8069    0.0000 C   0  0
   -1.4000   -0.6552    0.0000 O   0  0
   -0.0690   -1.4276    0.0000 N   0  0
   -0.7379   -2.5759    0.0000 O   0  0
    0.5931   -1.8069    0.0000 C   0  0
    1.2552   -1.4276    0.0000 C   0  0
    1.9172   -1.8069    0.0000 C   0  0
    2.5828   -1.4276    0.0000 N   0  0
    1.9172   -2.5759    0.0000 O   0  0
    3.2448   -1.8069    0.0000 C   0  0
    3.9138   -1.4276    0.0000 C   0  0
    4.5759   -1.8069    0.0000 S   0  0
    5.2448   -1.4379    0.0000 C   0  0
    5.9035   -1.8207    0.0000 C   0  0
    5.2483   -0.6655    0.0000 O   0  0
    6.5759   -1.4345    0.0000 C   0  0
    5.9035   -2.5862    0.0000 C   0  0
    7.2414   -1.8172    0.0000 C   0  0
    6.5759   -0.6655    0.0000 O   0  0
    6.5690   -2.9759    0.0000 C   0  0
    7.2379   -2.5897    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  1  0
M  END
> <Source_Id>
C09812

> <Synonyms>
2-Hydroxycyclohexane-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxycyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O

> <MMDid>
6810

> <Molecular_Formula>
C28H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.183295

$$$$

  SciTegic01210910582D

 57 60  0  0  0  0            999 V2000
    0.3828    2.9690    0.0000 N   0  0
    0.0655    1.6448    0.0000 C   0  0  1  0  0  0
   -0.9586    2.9690    0.0000 C   0  0
    0.3828    3.7379    0.0000 C   0  0
   -0.1690    0.9103    0.0000 C   0  0  1  0  0  0
   -0.5828    2.0897    0.0000 O   0  0
   -0.9586    3.7379    0.0000 C   0  0
   -1.6345    2.5724    0.0000 N   0  0
   -0.2931    4.1207    0.0000 N   0  0
   -0.9517    0.9103    0.0000 C   0  0  1  0  0  0
    0.2759    0.2862    0.0000 O   0  0
   -1.2000    1.6448    0.0000 C   0  0  1  0  0  0
   -1.6345    4.1241    0.0000 C   0  0
   -2.3000    2.9690    0.0000 C   0  0
   -1.3448    0.3586    0.0000 O   0  0
   -1.9069    1.8621    0.0000 C   0  0
   -2.3000    3.7379    0.0000 N   0  0
   -1.6345    4.8828    0.0000 N   0  0
   -2.1586    0.3621    0.0000 P   0  0
   -2.9552    1.3724    0.0000 O   0  0
   -2.1000    1.0931    0.0000 O   0  0
   -2.9069    0.3483    0.0000 O   0  0
   -2.1621   -0.4000    0.0000 O   0  0
   -4.1931    1.3483    0.0000 P   0  0
   -4.1931   -0.2655    0.0000 O   0  0
   -4.1759    2.1345    0.0000 O   0  0
   -4.9483    1.3724    0.0000 O   0  0
   -4.1759   -1.8172    0.0000 P   0  0
   -3.3793   -1.8069    0.0000 O   0  0
   -4.1966   -2.7310    0.0000 O   0  0
   -4.9448   -1.8069    0.0000 O   0  0
   -2.7172   -1.4276    0.0000 C   0  0
   -2.0517   -1.8069    0.0000 C   0  0
   -1.4000   -1.4276    0.0000 C   0  0
   -2.0448   -2.5241    0.0000 C   0  0
   -2.0724   -1.0207    0.0000 C   0  0
   -0.7379   -1.8069    0.0000 C   0  0
   -1.4000   -0.6552    0.0000 O   0  0
   -0.0690   -1.4276    0.0000 N   0  0
   -0.7379   -2.5759    0.0000 O   0  0
    0.5931   -1.8069    0.0000 C   0  0
    1.2552   -1.4276    0.0000 C   0  0
    1.9172   -1.8069    0.0000 C   0  0
    2.5828   -1.4276    0.0000 N   0  0
    1.9172   -2.5759    0.0000 O   0  0
    3.2448   -1.8069    0.0000 C   0  0
    3.9138   -1.4276    0.0000 C   0  0
    4.5759   -1.8069    0.0000 S   0  0
    5.2448   -1.4379    0.0000 C   0  0
    5.9035   -1.8207    0.0000 C   0  0
    5.2483   -0.6655    0.0000 O   0  0
    6.5759   -1.4345    0.0000 C   0  0
    5.9035   -2.5862    0.0000 C   0  0
    7.2414   -1.8172    0.0000 C   0  0
    6.5759   -0.6655    0.0000 O   0  0
    6.5690   -2.9759    0.0000 C   0  0
    7.2379   -2.5897    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  1  0
M  END
> <Source_Id>
C09813

> <Synonyms>
2-Ketocyclohexane-1-carboxyl-CoA
 2-Oxocyclohexane-1-carbonyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Ketocyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O

> <MMDid>
6811

> <Molecular_Formula>
C28H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.167645

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   -0.0897    0.3621    0.0000 C   0  0
   -0.8034   -0.0517    0.0000 C   0  0
    0.6241   -0.0517    0.0000 C   0  0
   -0.0862    1.1862    0.0000 C   0  0
   -0.8034   -0.8759    0.0000 C   0  0
    0.6241   -0.8759    0.0000 C   0  0
    0.6276    1.5966    0.0000 N   0  0
   -0.0897   -1.2897    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  3  0
  5  8  1  0
  6  8  2  0
M  END
> <Source_Id>
C09814

> <Synonyms>
Benzonitrile
 Phenyl cyanide
 Cyanobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzonitrile

> <Canonical_Smiles>
N#Cc1ccccc1

> <MMDid>
6812

> <Molecular_Formula>
C7H5N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.042199

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0
   -0.7172   -0.2276    0.0000 C   0  0
    0.7138   -0.2276    0.0000 C   0  0
    0.0000    1.0069    0.0000 C   0  0
   -0.7172   -1.0552    0.0000 C   0  0
    0.7138   -1.0552    0.0000 C   0  0
    0.7172    1.4207    0.0000 N   0  0
   -0.7138    1.4207    0.0000 O   0  0
    0.0000   -1.4655    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C09815
HMDB04461

> <Synonyms>
Benzamide
Benzamide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzamide

> <Canonical_Smiles>
NC(=O)c1ccccc1

> <MMDid>
6813

> <Molecular_Formula>
C7H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.052764

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   25.9078  -19.2990    0.0000 C   0  0  2  0  0  0
   24.6962  -19.9954    0.0000 C   0  0
   25.9078  -17.8943    0.0000 C   0  0
   27.1193  -20.0013    0.0000 C   0  0
   24.6903  -21.3942    0.0000 C   0  0
   24.6962  -17.1977    0.0000 C   0  0
   27.1193  -21.4001    0.0000 O   0  0
   28.3309  -19.2990    0.0000 O   0  0
   23.4787  -22.0965    0.0000 C   0  0
   25.9018  -22.0965    0.0000 C   0  0
   23.4846  -17.8943    0.0000 O   0  0
   24.6962  -15.7929    0.0000 O   0  0
   23.4787  -23.4955    0.0000 C   0  0
   25.9018  -23.4955    0.0000 C   0  0
   24.6903  -24.1978    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  2  0
 10 14  1  0
 13 15  1  0
 14 15  2  0
M  END
> <Source_Id>
C09816

> <Synonyms>
Benzylsuccinate
 (R)-2-Benzylsuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzylsuccinate

> <Canonical_Smiles>
OC(=O)C[C@@H](Cc1ccccc1)C(=O)O

> <MMDid>
6814

> <Molecular_Formula>
C11H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07356

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   26.9228  -15.8191    0.0000 N   0  0
   26.3839  -18.0670    0.0000 C   0  0  1  0  0  0
   24.6444  -15.8191    0.0000 C   0  0
   26.9228  -14.5085    0.0000 C   0  0
   25.9858  -19.3166    0.0000 C   0  0  1  0  0  0
   25.2814  -17.3137    0.0000 O   0  0
   24.6444  -14.5085    0.0000 C   0  0
   23.4929  -16.4868    0.0000 N   0  0
   25.7714  -13.8592    0.0000 N   0  0
   24.6505  -19.3166    0.0000 C   0  0  1  0  0  0
   26.7391  -20.3761    0.0000 O   0  0
   24.2339  -18.0609    0.0000 C   0  0  1  0  0  0
   23.4929  -13.8530    0.0000 C   0  0
   22.3659  -15.8191    0.0000 C   0  0
   23.9890  -20.2537    0.0000 O   0  0
   23.0273  -17.6934    0.0000 C   0  0
   22.3659  -14.5085    0.0000 N   0  0
   23.4929  -12.5669    0.0000 N   0  0
   22.5987  -20.2414    0.0000 P   0  0
   21.2511  -18.5325    0.0000 O   0  0
   22.6966  -18.9981    0.0000 O   0  0
   21.3309  -20.2660    0.0000 O   0  0
   22.5925  -21.5399    0.0000 O   0  0
   19.1441  -18.5693    0.0000 P   0  0
   19.1441  -21.3132    0.0000 O   0  0
   19.1809  -17.2341    0.0000 O   0  0
   17.8702  -18.5325    0.0000 O   0  0
   19.1809  -23.9470    0.0000 P   0  0
   20.5283  -23.9286    0.0000 O   0  0
   19.1381  -25.5027    0.0000 O   0  0
   17.8702  -23.9286    0.0000 O   0  0
   21.6554  -23.2856    0.0000 C   0  0
   22.7824  -23.9286    0.0000 C   0  0
   23.8909  -23.2856    0.0000 C   0  0
   22.7947  -25.1474    0.0000 C   0  0
   22.7518  -22.5934    0.0000 C   0  0
   25.0180  -23.9286    0.0000 C   0  0
   23.8909  -21.9747    0.0000 O   0  0
   26.1572  -23.2856    0.0000 N   0  0
   25.0180  -25.2394    0.0000 O   0  0
   27.2781  -23.9286    0.0000 C   0  0
   28.3990  -23.2856    0.0000 C   0  0
   29.5261  -23.9286    0.0000 C   0  0
   30.6591  -23.2856    0.0000 N   0  0
   29.5261  -25.2394    0.0000 O   0  0
   31.7799  -23.9286    0.0000 C   0  0
   32.9192  -23.2856    0.0000 C   0  0
   34.0400  -23.9348    0.0000 S   0  0
   35.1793  -23.3039    0.0000 C   0  0
   36.3003  -23.9531    0.0000 C   0  0  2  0  0  0
   35.1855  -21.9932    0.0000 O   0  0
   36.3063  -25.2455    0.0000 C   0  0
   37.4271  -23.3039    0.0000 C   0  0
   35.1793  -25.8947    0.0000 C   0  0
   38.5481  -23.9531    0.0000 C   0  0
   34.0645  -25.2394    0.0000 C   0  0
   35.1855  -27.1871    0.0000 C   0  0
   38.5481  -25.2455    0.0000 O   0  0
   39.6751  -23.3039    0.0000 O   0  0
   32.9375  -25.8886    0.0000 C   0  0
   34.0645  -27.8363    0.0000 C   0  0
   32.9375  -27.1871    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 50 49  1  0
 49 51  2  0
 50 52  1  1
 50 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 55 59  2  0
 56 60  2  0
 57 61  1  0
 60 62  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 61 62  2  0
M  END
> <Source_Id>
C09817

> <Synonyms>
Benzylsuccinyl-CoA
 (R)-2-Benzylsuccinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzylsuccinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(=O)O)Cc4ccccc4

> <MMDid>
6815

> <Molecular_Formula>
C32H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.17821

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   17.1695  -12.5758    0.0000 N   0  0
   16.6306  -14.8236    0.0000 C   0  0  1  0  0  0
   14.8911  -12.5758    0.0000 C   0  0
   17.1695  -11.2651    0.0000 C   0  0
   16.2325  -16.0732    0.0000 C   0  0  1  0  0  0
   15.5281  -14.0703    0.0000 O   0  0
   14.8911  -11.2651    0.0000 C   0  0
   13.7396  -13.2435    0.0000 N   0  0
   16.0181  -10.6159    0.0000 N   0  0
   14.8971  -16.0732    0.0000 C   0  0  1  0  0  0
   16.9858  -17.1328    0.0000 O   0  0
   14.4806  -14.8176    0.0000 C   0  0  1  0  0  0
   13.7396  -10.6097    0.0000 C   0  0
   12.6125  -12.5758    0.0000 C   0  0
   14.2357  -17.0104    0.0000 O   0  0
   13.2740  -14.4501    0.0000 C   0  0
   12.6125  -11.2651    0.0000 N   0  0
   13.7396   -9.3235    0.0000 N   0  0
   12.8454  -17.0448    0.0000 P   0  0
   11.4978  -15.2892    0.0000 O   0  0
   12.8500  -15.8014    0.0000 O   0  0
   11.5775  -17.0226    0.0000 O   0  0
   12.8392  -18.3432    0.0000 O   0  0
    9.3908  -15.3260    0.0000 P   0  0
    9.3908  -18.0699    0.0000 O   0  0
    9.3809  -13.9908    0.0000 O   0  0
    8.1169  -15.2892    0.0000 O   0  0
    9.3809  -20.6570    0.0000 P   0  0
   10.7750  -20.6852    0.0000 O   0  0
    9.3848  -22.2126    0.0000 O   0  0
    8.0702  -20.6385    0.0000 O   0  0
   11.9020  -20.0422    0.0000 C   0  0
   13.0291  -20.6852    0.0000 C   0  0
   14.1376  -20.0422    0.0000 C   0  0
   13.0413  -21.9041    0.0000 C   0  0
   12.9985  -19.3500    0.0000 C   0  0
   15.2646  -20.6852    0.0000 C   0  0
   14.1376  -18.7314    0.0000 O   0  0
   16.4039  -20.0422    0.0000 N   0  0
   15.2646  -21.9961    0.0000 O   0  0
   17.5247  -20.6852    0.0000 C   0  0
   18.6457  -20.0422    0.0000 C   0  0
   19.7727  -20.6852    0.0000 C   0  0
   20.9058  -20.0422    0.0000 N   0  0
   19.7727  -21.9961    0.0000 O   0  0
   22.0266  -20.6852    0.0000 C   0  0
   23.1659  -20.0422    0.0000 C   0  0
   24.2867  -20.6914    0.0000 S   0  0
   25.4260  -20.0605    0.0000 C   0  0
   26.5470  -20.7097    0.0000 C   0  0
   25.4322  -18.7498    0.0000 O   0  0
   26.5530  -22.3754    0.0000 C   0  0
   27.6738  -20.0605    0.0000 C   0  0
   28.7948  -20.7097    0.0000 C   0  0
   28.7948  -21.9088    0.0000 O   0  0
   29.9218  -20.0605    0.0000 O   0  0
   27.7594  -23.0643    0.0000 C   0  0
   27.7660  -24.4533    0.0000 C   0  0
   28.9818  -25.1475    0.0000 C   0  0
   30.1909  -24.4417    0.0000 C   0  0
   30.1842  -23.0527    0.0000 C   0  0
   28.9684  -22.3585    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 50 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 52 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 57 62  1  0
M  END
> <Source_Id>
C09818

> <Synonyms>
E-Phenylitaconyl-CoA
 (E)-2-Benzylidenesuccinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E-Phenylitaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C(=C\c4ccccc4)\CC(=O)O

> <MMDid>
6816

> <Molecular_Formula>
C32H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
955.16256

$$$$

  SciTegic01210910582D

 63 66  0  0  0  0            999 V2000
   -0.0724    3.1552    0.0000 N   0  0
   -0.3759    1.8862    0.0000 C   0  0  1  0  0  0
   -1.3552    3.1552    0.0000 C   0  0
   -0.0724    3.8897    0.0000 C   0  0
   -0.5966    1.1862    0.0000 C   0  0  1  0  0  0
   -0.9931    2.3138    0.0000 O   0  0
   -1.3552    3.8897    0.0000 C   0  0
   -2.0000    2.7759    0.0000 N   0  0
   -0.7172    4.2586    0.0000 N   0  0
   -1.3483    1.1862    0.0000 C   0  0  1  0  0  0
   -0.1759    0.5897    0.0000 O   0  0
   -1.5828    1.8931    0.0000 C   0  0  1  0  0  0
   -2.0000    4.2586    0.0000 C   0  0
   -2.6379    3.1552    0.0000 C   0  0
   -1.7207    0.6586    0.0000 O   0  0
   -2.2621    2.0966    0.0000 C   0  0
   -2.6379    3.8897    0.0000 N   0  0
   -2.0000    4.9862    0.0000 N   0  0
   -2.5035    0.6621    0.0000 P   0  0
   -3.2621    1.6276    0.0000 O   0  0
   -2.4448    1.3621    0.0000 O   0  0
   -3.2172    0.6517    0.0000 O   0  0
   -2.5069   -0.0690    0.0000 O   0  0
   -4.4483    1.6069    0.0000 P   0  0
   -4.4483    0.0621    0.0000 O   0  0
   -4.4310    2.3552    0.0000 O   0  0
   -5.1690    1.6276    0.0000 O   0  0
   -4.4310   -1.4207    0.0000 P   0  0
   -3.6690   -1.4103    0.0000 O   0  0
   -4.4517   -2.2966    0.0000 O   0  0
   -5.1655   -1.4103    0.0000 O   0  0
   -3.0345   -1.0483    0.0000 C   0  0
   -2.4000   -1.4103    0.0000 C   0  0
   -1.7759   -1.0483    0.0000 C   0  0
   -2.3931   -2.1000    0.0000 C   0  0
   -2.4172   -0.6586    0.0000 C   0  0
   -1.1414   -1.4103    0.0000 C   0  0
   -1.7759   -0.3103    0.0000 O   0  0
   -0.5000   -1.0483    0.0000 N   0  0
   -1.1414   -2.1483    0.0000 O   0  0
    0.1310   -1.4103    0.0000 C   0  0
    0.7621   -1.0483    0.0000 C   0  0
    1.3966   -1.4103    0.0000 C   0  0
    2.0310   -1.0483    0.0000 N   0  0
    1.3966   -2.1483    0.0000 O   0  0
    2.6655   -1.4103    0.0000 C   0  0
    3.3034   -1.0483    0.0000 C   0  0
    3.9379   -1.4138    0.0000 S   0  0
    4.5759   -1.0586    0.0000 C   0  0
    5.2103   -1.4241    0.0000 C   0  0  1  0  0  0
    4.5793   -0.3207    0.0000 O   0  0
    5.2103   -2.1517    0.0000 C   0  0  2  0  0  0
    5.8414   -1.0586    0.0000 C   0  0
    4.5793   -2.5172    0.0000 C   0  0
    5.8448   -2.5172    0.0000 O   0  0
    6.4759   -1.4241    0.0000 C   0  0
    3.9483   -2.1517    0.0000 C   0  0
    4.5793   -3.2448    0.0000 C   0  0
    7.1069   -1.0586    0.0000 O   0  0
    6.4759   -2.1517    0.0000 O   0  0
    3.3172   -2.5138    0.0000 C   0  0
    3.9483   -3.6103    0.0000 C   0  0
    3.3172   -3.2448    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 50 49  1  6
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 54 57  1  0
 54 58  2  0
 56 59  1  0
 56 60  2  0
 57 61  2  0
 58 62  1  0
 61 63  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 62 63  2  0
M  END
> <Source_Id>
C09819

> <Synonyms>
(Hydroxymethylphenyl)succinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Hydroxymethylphenyl)succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)[C@@H](O)c4ccccc4

> <MMDid>
6817

> <Molecular_Formula>
C32H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.173125

$$$$

  SciTegic01210910582D

 63 66  0  0  0  0            999 V2000
   -0.0724    3.1552    0.0000 N   0  0
   -0.3759    1.8862    0.0000 C   0  0  1  0  0  0
   -1.3552    3.1552    0.0000 C   0  0
   -0.0724    3.8897    0.0000 C   0  0
   -0.5966    1.1862    0.0000 C   0  0  1  0  0  0
   -0.9931    2.3138    0.0000 O   0  0
   -1.3552    3.8897    0.0000 C   0  0
   -2.0000    2.7759    0.0000 N   0  0
   -0.7172    4.2586    0.0000 N   0  0
   -1.3483    1.1862    0.0000 C   0  0  1  0  0  0
   -0.1759    0.5897    0.0000 O   0  0
   -1.5828    1.8931    0.0000 C   0  0  1  0  0  0
   -2.0000    4.2586    0.0000 C   0  0
   -2.6379    3.1552    0.0000 C   0  0
   -1.7207    0.6586    0.0000 O   0  0
   -2.2621    2.0966    0.0000 C   0  0
   -2.6379    3.8897    0.0000 N   0  0
   -2.0000    4.9862    0.0000 N   0  0
   -2.5035    0.6621    0.0000 P   0  0
   -3.2621    1.6276    0.0000 O   0  0
   -2.4448    1.3621    0.0000 O   0  0
   -3.2172    0.6517    0.0000 O   0  0
   -2.5069   -0.0690    0.0000 O   0  0
   -4.4483    1.6069    0.0000 P   0  0
   -4.4483    0.0621    0.0000 O   0  0
   -4.4310    2.3552    0.0000 O   0  0
   -5.1690    1.6276    0.0000 O   0  0
   -4.4310   -1.4207    0.0000 P   0  0
   -3.6690   -1.4103    0.0000 O   0  0
   -4.4517   -2.2966    0.0000 O   0  0
   -5.1655   -1.4103    0.0000 O   0  0
   -3.0345   -1.0483    0.0000 C   0  0
   -2.4000   -1.4103    0.0000 C   0  0
   -1.7759   -1.0483    0.0000 C   0  0
   -2.3931   -2.1000    0.0000 C   0  0
   -2.4172   -0.6586    0.0000 C   0  0
   -1.1414   -1.4103    0.0000 C   0  0
   -1.7759   -0.3103    0.0000 O   0  0
   -0.5000   -1.0483    0.0000 N   0  0
   -1.1414   -2.1483    0.0000 O   0  0
    0.1310   -1.4103    0.0000 C   0  0
    0.7621   -1.0483    0.0000 C   0  0
    1.3966   -1.4103    0.0000 C   0  0
    2.0310   -1.0483    0.0000 N   0  0
    1.3966   -2.1483    0.0000 O   0  0
    2.6655   -1.4103    0.0000 C   0  0
    3.3034   -1.0483    0.0000 C   0  0
    3.9379   -1.4138    0.0000 S   0  0
    4.5759   -1.0586    0.0000 C   0  0
    5.2103   -1.4241    0.0000 C   0  0  1  0  0  0
    4.5793   -0.3207    0.0000 O   0  0
    5.2103   -2.1517    0.0000 C   0  0
    5.8414   -1.0586    0.0000 C   0  0
    4.5793   -2.5172    0.0000 C   0  0
    5.8448   -2.5172    0.0000 O   0  0
    6.4759   -1.4241    0.0000 C   0  0
    3.9483   -2.1517    0.0000 C   0  0
    4.5793   -3.2448    0.0000 C   0  0
    7.1069   -1.0586    0.0000 O   0  0
    6.4759   -2.1517    0.0000 O   0  0
    3.3172   -2.5138    0.0000 C   0  0
    3.9483   -3.6103    0.0000 C   0  0
    3.3172   -3.2448    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 50 49  1  6
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
 54 58  2  0
 56 59  1  0
 56 60  2  0
 57 61  2  0
 58 62  1  0
 61 63  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 62 63  2  0
M  END
> <Source_Id>
C09820

> <Synonyms>
Benzoylsuccinyl-CoA
 2-Benzoylsuccinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzoylsuccinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)O)C(=O)c4ccccc4

> <MMDid>
6818

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210910582D

 57 60  0  0  0  0            999 V2000
    0.3966    2.9655    0.0000 N   0  0
    0.0828    1.6552    0.0000 C   0  0  1  0  0  0
   -0.9241    2.9655    0.0000 C   0  0
    0.3966    3.7310    0.0000 C   0  0
   -0.1448    0.9379    0.0000 C   0  0  1  0  0  0
   -0.5483    2.1103    0.0000 O   0  0
   -0.9241    3.7310    0.0000 C   0  0
   -1.5931    2.5828    0.0000 N   0  0
   -0.2655    4.1138    0.0000 N   0  0
   -0.9207    0.9379    0.0000 C   0  0  1  0  0  0
    0.2931    0.3276    0.0000 O   0  0
   -1.1586    1.6621    0.0000 C   0  0  1  0  0  0
   -1.5931    4.1103    0.0000 C   0  0
   -2.2483    2.9655    0.0000 C   0  0
   -1.3035    0.4000    0.0000 O   0  0
   -1.8655    1.8828    0.0000 C   0  0
   -2.2483    3.7310    0.0000 N   0  0
   -1.5966    4.8621    0.0000 N   0  0
   -2.1138    0.4034    0.0000 P   0  0
   -2.9000    1.3966    0.0000 O   0  0
   -2.0517    1.1276    0.0000 O   0  0
   -2.8517    0.3828    0.0000 O   0  0
   -2.1172   -0.3552    0.0000 O   0  0
   -4.1138    1.3793    0.0000 P   0  0
   -4.1138   -0.2207    0.0000 O   0  0
   -4.1069    2.1517    0.0000 O   0  0
   -4.8655    1.3966    0.0000 O   0  0
   -4.1069   -1.7586    0.0000 P   0  0
   -3.3138   -1.7448    0.0000 O   0  0
   -4.1207   -2.6552    0.0000 O   0  0
   -4.8621   -1.7448    0.0000 O   0  0
   -2.6655   -1.3690    0.0000 C   0  0
   -2.0103   -1.7448    0.0000 C   0  0
   -1.3552   -1.3690    0.0000 C   0  0
   -2.0000   -2.4483    0.0000 C   0  0
   -2.0241   -0.9655    0.0000 C   0  0
   -0.7034   -1.7448    0.0000 C   0  0
   -1.3552   -0.6069    0.0000 O   0  0
   -0.0414   -1.3690    0.0000 N   0  0
   -0.7034   -2.5000    0.0000 O   0  0
    0.6069   -1.7448    0.0000 C   0  0
    1.2655   -1.3690    0.0000 C   0  0
    1.9172   -1.7448    0.0000 C   0  0
    2.5759   -1.3690    0.0000 N   0  0
    1.9172   -2.5000    0.0000 O   0  0
    3.2276   -1.7448    0.0000 C   0  0
    3.8897   -1.3690    0.0000 C   0  0
    4.5414   -1.7517    0.0000 S   0  0
    5.2035   -1.3759    0.0000 C   0  0
    5.8621   -1.7586    0.0000 C   0  0
    5.2069   -0.6172    0.0000 O   0  0
    5.8552   -2.5138    0.0000 C   0  0
    6.5172   -1.3793    0.0000 C   0  0
    6.5103   -2.8966    0.0000 C   0  0
    5.1966   -2.8897    0.0000 O   0  0
    7.1759   -1.7621    0.0000 C   0  0
    7.1724   -2.5207    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  1  0
M  END
> <Source_Id>
C09821

> <Synonyms>
6-Ketoxycyclohex-1-ene-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Ketoxycyclohex-1-ene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O

> <MMDid>
6819

> <Molecular_Formula>
C28H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.151995

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0
   -0.7172   -0.2276    0.0000 C   0  0
    0.7138   -0.2276    0.0000 C   0  0
    0.0000    1.0069    0.0000 C   0  0
   -0.7172   -1.0552    0.0000 C   0  0
    0.7138   -1.0552    0.0000 C   0  0
    0.7172    1.4207    0.0000 O   0  0
   -0.7138    1.4207    0.0000 O   0  0
    0.0000   -1.4655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C09822
CPD-575

> <Synonyms>
Cyclohexane-1-carboxylate
 Hexahydrobenzoic acid
cyclohexane-1-carboxylate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyclohexane-1-carboxylate

> <Canonical_Smiles>
OC(=O)C1CCCCC1

> <MMDid>
6820

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

 56 59  0  0  0  0            999 V2000
    0.4828    2.9172    0.0000 N   0  0
    0.1690    1.6069    0.0000 C   0  0  2  0  0  0
   -0.8379    2.9172    0.0000 C   0  0
    0.4828    3.6828    0.0000 C   0  0
   -0.4621    2.0621    0.0000 O   0  0
   -0.0586    0.8897    0.0000 C   0  0  1  0  0  0
   -0.8379    3.6828    0.0000 C   0  0
   -1.5069    2.5345    0.0000 N   0  0
   -0.1793    4.0655    0.0000 N   0  0
   -1.0724    1.6138    0.0000 C   0  0  1  0  0  0
   -0.8345    0.8897    0.0000 C   0  0  1  0  0  0
    0.3793    0.2793    0.0000 O   0  0
   -1.5069    4.0621    0.0000 C   0  0
   -2.1621    2.9172    0.0000 C   0  0
   -1.7793    1.8345    0.0000 C   0  0
   -1.2172    0.3517    0.0000 O   0  0
   -2.1621    3.6828    0.0000 N   0  0
   -1.5103    4.8138    0.0000 N   0  0
   -2.8103    1.3483    0.0000 O   0  0
   -2.0241    0.3552    0.0000 P   0  0
   -4.0276    1.3310    0.0000 P   0  0
   -1.9655    1.0793    0.0000 O   0  0
   -2.7655    0.3345    0.0000 O   0  0
   -2.0276   -0.4034    0.0000 O   0  0
   -4.0276   -0.2690    0.0000 O   0  0
   -4.0207    2.1034    0.0000 O   0  0
   -4.7793    1.3483    0.0000 O   0  0
   -4.0207   -1.8069    0.0000 P   0  0
   -3.2276   -1.7931    0.0000 O   0  0
   -4.0345   -2.7034    0.0000 O   0  0
   -4.7759   -1.7931    0.0000 O   0  0
   -2.5793   -1.4172    0.0000 C   0  0
   -1.9241   -1.7931    0.0000 C   0  0
   -1.2690   -1.4172    0.0000 C   0  0
   -1.9138   -2.4966    0.0000 C   0  0
   -1.9379   -1.0138    0.0000 C   0  0
   -0.6172   -1.7931    0.0000 C   0  0
   -1.2690   -0.6552    0.0000 O   0  0
    0.0448   -1.4172    0.0000 N   0  0
   -0.6172   -2.5483    0.0000 O   0  0
    0.6931   -1.7931    0.0000 C   0  0
    1.3517   -1.4172    0.0000 C   0  0
    2.0035   -1.7931    0.0000 C   0  0
    2.6621   -1.4172    0.0000 N   0  0
    2.0035   -2.5483    0.0000 O   0  0
    3.3138   -1.7931    0.0000 C   0  0
    3.9759   -1.4172    0.0000 C   0  0
    4.6310   -1.8000    0.0000 S   0  0
    5.2897   -1.4241    0.0000 C   0  0
    5.9448   -1.8069    0.0000 C   0  0
    5.2931   -0.6655    0.0000 O   0  0
    5.9448   -2.6310    0.0000 C   0  0
    6.6621   -1.3931    0.0000 C   0  0
    6.6621   -3.0448    0.0000 C   0  0
    7.3724   -1.8069    0.0000 C   0  0
    7.3724   -2.6310    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 55 56  1  0
M  END
> <Source_Id>
C09823

> <Synonyms>
Cyclohexane-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4

> <MMDid>
6821

> <Molecular_Formula>
C28H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.18838

$$$$

  SciTegic01210910582D

 58 61  0  0  0  0            999 V2000
    0.2793    2.9793    0.0000 N   0  0
   -0.0345    1.6690    0.0000 C   0  0  1  0  0  0
   -1.0414    2.9793    0.0000 C   0  0
    0.2793    3.7448    0.0000 C   0  0
   -0.2621    0.9517    0.0000 C   0  0  1  0  0  0
   -0.6655    2.1241    0.0000 O   0  0
   -1.0414    3.7448    0.0000 C   0  0
   -1.7103    2.5966    0.0000 N   0  0
   -0.3862    4.1276    0.0000 N   0  0
   -1.0379    0.9517    0.0000 C   0  0  1  0  0  0
    0.1759    0.3414    0.0000 O   0  0
   -1.2793    1.6759    0.0000 C   0  0  1  0  0  0
   -1.7103    4.1241    0.0000 C   0  0
   -2.3690    2.9793    0.0000 C   0  0
   -1.4207    0.4138    0.0000 O   0  0
   -1.9828    1.8966    0.0000 C   0  0
   -2.3690    3.7448    0.0000 N   0  0
   -1.7138    4.8759    0.0000 N   0  0
   -2.2310    0.4172    0.0000 P   0  0
   -3.0172    1.4103    0.0000 O   0  0
   -2.1724    1.1414    0.0000 O   0  0
   -2.9690    0.3966    0.0000 O   0  0
   -2.2345   -0.3414    0.0000 O   0  0
   -4.2310    1.3931    0.0000 P   0  0
   -4.2310   -0.2069    0.0000 O   0  0
   -4.2241    2.1655    0.0000 O   0  0
   -4.9828    1.4103    0.0000 O   0  0
   -4.2241   -1.7448    0.0000 P   0  0
   -3.4345   -1.7310    0.0000 O   0  0
   -4.2379   -2.6414    0.0000 O   0  0
   -4.9793   -1.7310    0.0000 O   0  0
   -2.7862   -1.3552    0.0000 C   0  0
   -2.1276   -1.7310    0.0000 C   0  0
   -1.4759   -1.3552    0.0000 C   0  0
   -2.1207   -2.4345    0.0000 C   0  0
   -2.1414   -0.9517    0.0000 C   0  0
   -0.8207   -1.7310    0.0000 C   0  0
   -1.4759   -0.5931    0.0000 O   0  0
   -0.1586   -1.3552    0.0000 N   0  0
   -0.8207   -2.4862    0.0000 O   0  0
    0.4897   -1.7310    0.0000 C   0  0
    1.1448   -1.3552    0.0000 C   0  0
    1.8000   -1.7310    0.0000 C   0  0
    2.4552   -1.3552    0.0000 N   0  0
    1.8000   -2.4862    0.0000 O   0  0
    3.1103   -1.7310    0.0000 C   0  0
    3.7724   -1.3552    0.0000 C   0  0
    4.4241   -1.7379    0.0000 S   0  0
    5.0862   -1.3621    0.0000 C   0  0
    5.7414   -1.7448    0.0000 C   0  0
    5.0897   -0.6000    0.0000 O   0  0
    5.7414   -2.5690    0.0000 C   0  0
    6.4552   -1.3310    0.0000 C   0  0
    6.4552   -2.9828    0.0000 C   0  0
    5.0276   -2.9828    0.0000 O   0  0
    7.1690   -1.7448    0.0000 C   0  0
    6.4586   -0.5069    0.0000 O   0  0
    7.1690   -2.5690    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 54 58  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 58  1  0
M  END
> <Source_Id>
C09824

> <Synonyms>
2,6-Dihydroxycyclohexane-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxycyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4C(O)CCCC4O

> <MMDid>
6822

> <Molecular_Formula>
C28H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.17821

$$$$

  SciTegic01210910582D

 58 61  0  0  0  0            999 V2000
    0.2793    2.9793    0.0000 N   0  0
   -0.0345    1.6690    0.0000 C   0  0  1  0  0  0
   -1.0414    2.9793    0.0000 C   0  0
    0.2793    3.7448    0.0000 C   0  0
   -0.2621    0.9517    0.0000 C   0  0  1  0  0  0
   -0.6655    2.1241    0.0000 O   0  0
   -1.0414    3.7448    0.0000 C   0  0
   -1.7103    2.5966    0.0000 N   0  0
   -0.3862    4.1276    0.0000 N   0  0
   -1.0379    0.9517    0.0000 C   0  0  1  0  0  0
    0.1759    0.3414    0.0000 O   0  0
   -1.2793    1.6759    0.0000 C   0  0  1  0  0  0
   -1.7103    4.1241    0.0000 C   0  0
   -2.3690    2.9793    0.0000 C   0  0
   -1.4207    0.4138    0.0000 O   0  0
   -1.9828    1.8966    0.0000 C   0  0
   -2.3690    3.7448    0.0000 N   0  0
   -1.7138    4.8759    0.0000 N   0  0
   -2.2310    0.4172    0.0000 P   0  0
   -3.0172    1.4103    0.0000 O   0  0
   -2.1724    1.1414    0.0000 O   0  0
   -2.9690    0.3966    0.0000 O   0  0
   -2.2345   -0.3414    0.0000 O   0  0
   -4.2310    1.3931    0.0000 P   0  0
   -4.2310   -0.2069    0.0000 O   0  0
   -4.2241    2.1655    0.0000 O   0  0
   -4.9828    1.4103    0.0000 O   0  0
   -4.2241   -1.7448    0.0000 P   0  0
   -3.4345   -1.7310    0.0000 O   0  0
   -4.2379   -2.6414    0.0000 O   0  0
   -4.9793   -1.7310    0.0000 O   0  0
   -2.7862   -1.3552    0.0000 C   0  0
   -2.1276   -1.7310    0.0000 C   0  0
   -1.4759   -1.3552    0.0000 C   0  0
   -2.1207   -2.4345    0.0000 C   0  0
   -2.1414   -0.9517    0.0000 C   0  0
   -0.8207   -1.7310    0.0000 C   0  0
   -1.4759   -0.5931    0.0000 O   0  0
   -0.1586   -1.3552    0.0000 N   0  0
   -0.8207   -2.4862    0.0000 O   0  0
    0.4897   -1.7310    0.0000 C   0  0
    1.1448   -1.3552    0.0000 C   0  0
    1.8000   -1.7310    0.0000 C   0  0
    2.4552   -1.3552    0.0000 N   0  0
    1.8000   -2.4862    0.0000 O   0  0
    3.1103   -1.7310    0.0000 C   0  0
    3.7724   -1.3552    0.0000 C   0  0
    4.4241   -1.7379    0.0000 S   0  0
    5.0862   -1.3621    0.0000 C   0  0
    5.7414   -1.7448    0.0000 C   0  0
    5.0897   -0.6000    0.0000 O   0  0
    5.7414   -2.5690    0.0000 C   0  0
    6.4552   -1.3310    0.0000 C   0  0
    6.4552   -2.9828    0.0000 C   0  0
    5.0276   -2.9828    0.0000 O   0  0
    7.1690   -1.7448    0.0000 C   0  0
    6.4586   -0.5069    0.0000 O   0  0
    7.1690   -2.5690    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 58  1  0
M  END
> <Source_Id>
C09825

> <Synonyms>
6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4C(O)CCCC4=O

> <MMDid>
6823

> <Molecular_Formula>
C28H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.16256

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    4.5178  -12.6964    0.0000 C   0  0
    4.5212  -11.8689    0.0000 C   0  0
    5.2350  -13.1137    0.0000 C   0  0
    3.8040  -13.1102    0.0000 C   0  0
    5.2419  -11.4551    0.0000 O   0  0
    3.8040  -11.4516    0.0000 C   0  0
    5.9557  -12.7033    0.0000 C   0  0  1  0  0  0
    5.2316  -13.9413    0.0000 O   0  0
    3.0833  -12.6964    0.0000 C   0  0
    3.8074  -13.9378    0.0000 O   0  0
    5.9592  -11.8723    0.0000 C   0  0  1  0  0  0
    3.0833  -11.8689    0.0000 C   0  0
    6.6730  -13.1171    0.0000 O   0  0
    2.3695  -11.4516    0.0000 O   0  0
    6.6799  -11.4585    0.0000 C   0  0
    7.3936  -11.8826    0.0000 C   0  0
    6.6799  -10.6344    0.0000 C   0  0
    8.1109  -11.4689    0.0000 C   0  0
    7.4005  -10.2240    0.0000 C   0  0
    8.1143  -10.6378    0.0000 C   0  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
 12 14  1  0
  7 11  1  0
  9 12  1  0
 11 15  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source_Id>
C09826

> <Synonyms>
Pinobanksin
 3,5,7-Trihydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinobanksin

> <Canonical_Smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3

> <MMDid>
6824

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    4.5159  -12.6932    0.0000 C   0  0
    4.5194  -11.8622    0.0000 C   0  0
    5.2332  -13.1070    0.0000 C   0  0
    3.8022  -13.1070    0.0000 C   0  0
    5.2401  -11.4518    0.0000 O   0  0
    3.8022  -11.4484    0.0000 C   0  0
    5.9504  -12.7001    0.0000 C   0  0
    5.2297  -13.9380    0.0000 O   0  0
    3.0815  -12.6932    0.0000 C   0  0
    3.8056  -13.9346    0.0000 O   0  0
    5.9539  -11.8691    0.0000 C   0  0  1  0  0  0
    3.0815  -11.8622    0.0000 C   0  0
    2.3677  -11.4484    0.0000 O   0  0
    6.6746  -11.4553    0.0000 C   0  0
    7.3918  -11.8794    0.0000 C   0  0
    6.6780  -10.6277    0.0000 C   0  0
    8.1056  -11.4656    0.0000 C   0  0
    7.3987  -10.2208    0.0000 C   0  0
    8.1091  -10.6346    0.0000 C   0  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 12 13  1  0
  7 11  1  0
  9 12  1  0
 11 14  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Source_Id>
C09827

> <Synonyms>
Pinocembrin
 5,7-Dihydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinocembrin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3

> <MMDid>
6825

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    6.3621  -10.3116    0.0000 C   0  0
    6.3586  -11.1185    0.0000 C   0  0
    7.0655   -9.9082    0.0000 O   0  0
    5.6621   -9.9047    0.0000 C   0  0
    7.0586  -11.5254    0.0000 C   0  0
    5.6621  -11.5220    0.0000 C   0  0
    7.7655  -10.3151    0.0000 C   0  0  1  0  0  0
    4.9655  -10.3116    0.0000 C   0  0
    7.7621  -11.1254    0.0000 C   0  0
    7.0552  -12.3289    0.0000 O   0  0
    4.9655  -11.1185    0.0000 C   0  0
    5.6621  -12.3254    0.0000 O   0  0
    4.2000   -9.8220    0.0000 O   0  0
    3.3965  -10.3116    0.0000 C   0  0  1  0  0  0
    3.3965  -11.1151    0.0000 C   0  0  2  0  0  0
    2.7000   -9.9116    0.0000 O   0  0
    4.0793  -11.5737    0.0000 O   0  0
    2.7000  -11.5185    0.0000 C   0  0  2  0  0  0
    2.0034  -10.3116    0.0000 C   0  0  1  0  0  0
    4.0862  -13.0427    0.0000 C   0  0  1  0  0  0
    2.0034  -11.1151    0.0000 C   0  0  1  0  0  0
    2.7000  -12.3220    0.0000 O   0  0
    1.3069   -9.9082    0.0000 C   0  0
    4.7828  -13.4427    0.0000 C   0  0  1  0  0  0
    3.3862  -13.4427    0.0000 O   0  0
    1.3069  -11.5185    0.0000 O   0  0
    0.6103  -10.3082    0.0000 O   0  0
    4.7828  -14.2461    0.0000 C   0  0  1  0  0  0
    5.4759  -13.0427    0.0000 O   0  0
    3.3862  -14.2461    0.0000 C   0  0  2  0  0  0
    4.0862  -14.6530    0.0000 C   0  0  2  0  0  0
    5.4759  -14.6496    0.0000 O   0  0
    2.6897  -14.6530    0.0000 C   0  0
    4.0897  -15.4565    0.0000 O   0  0
    8.4655   -9.9151    0.0000 C   0  0
    9.1655  -10.3220    0.0000 C   0  0
    8.4655   -9.1082    0.0000 C   0  0
    9.8690   -9.9220    0.0000 C   0  0
    9.1690   -8.7013    0.0000 C   0  0
    9.8690   -9.1047    0.0000 C   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  1  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
M  END
> <Source_Id>
C09828

> <Synonyms>
Pinocembrin 7-rhamnosylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinocembrin 7-rhamnosylglucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccccc5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
6826

> <Molecular_Formula>
C27H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.184295

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    5.2199  -12.0905    0.0000 C   0  0
    5.3992  -11.2802    0.0000 C   0  0  1  0  0  0
    5.9372  -12.5112    0.0000 C   0  0
    4.4992  -12.5078    0.0000 C   0  0
    6.2268  -11.1974    0.0000 C   0  0  2  0  0  0
    5.9372  -13.3353    0.0000 C   0  0
    6.5579  -11.9595    0.0000 O   0  0
    4.4992  -13.3353    0.0000 C   0  0
    3.7820  -12.0905    0.0000 O   0  0
    6.6441  -10.4871    0.0000 C   0  0
    5.2199  -13.7491    0.0000 C   0  0
    6.6510  -13.7491    0.0000 C   0  0
    3.0648  -12.5009    0.0000 C   0  0
    7.4682  -10.4940    0.0000 C   0  0
    6.2372   -9.7698    0.0000 C   0  0
    7.0924   -9.7595    0.0000 O   0  0
    5.2199  -14.5733    0.0000 O   0  0
    7.3648  -13.3353    0.0000 C   0  0
    6.6510  -14.5733    0.0000 O   0  0
    7.3648  -12.5112    0.0000 C   0  0
    8.0820  -12.1009    0.0000 C   0  0
    8.7924  -12.5147    0.0000 C   0  0
    8.0786  -11.2767    0.0000 C   0  0
    9.5061  -12.1009    0.0000 C   0  0
    8.7924  -10.8629    0.0000 C   0  0
    9.5096  -11.2767    0.0000 C   0  0
    4.6846  -10.8634    0.0000 C   0  0
    3.9717  -11.2802    0.0000 C   0  0
    4.6855  -10.0422    0.0000 C   0  0
    3.2544  -10.8664    0.0000 C   0  0
    3.9717   -9.6284    0.0000 C   0  0
    5.3992   -9.6284    0.0000 O   0  0
    3.2544  -10.0422    0.0000 C   0  0
    2.5406  -11.2802    0.0000 C   0  0
    1.8268  -10.8664    0.0000 O   0  0
    2.5406  -12.1043    0.0000 O   0  0
    1.1130  -11.2802    0.0000 C   0  0
  6 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
  5  7  1  0
  8 11  2  0
 25 26  1  0
  2 27  1  6
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  1
  6 11  1  0
 27 28  1  0
 27 29  2  0
 28 30  2  0
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 31 33  2  0
M  END
> <Source_Id>
C09829

> <Synonyms>
Piperaduncin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperaduncin B

> <Canonical_Smiles>
COC(=O)c1ccc(O)c(c1)[C@@H]2[C@H](Oc3c2c(OC)cc(O)c3C(=O)CCc4ccccc4)C(C)(C)O

> <MMDid>
6827

> <Molecular_Formula>
C29H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.19407

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    5.4079  -10.3358    0.0000 C   0  0
    5.4044  -11.1427    0.0000 C   0  0
    6.1113   -9.9323    0.0000 O   0  0
    4.7113   -9.9323    0.0000 C   0  0
    6.1044  -11.5496    0.0000 C   0  0
    4.7113  -11.5461    0.0000 C   0  0
    6.8079  -10.3427    0.0000 C   0  0  1  0  0  0
    4.0079  -10.3358    0.0000 C   0  0
    6.8044  -11.1496    0.0000 C   0  0
    6.1010  -12.3599    0.0000 O   0  0
    4.0079  -11.1427    0.0000 C   0  0
    4.7148  -12.3565    0.0000 O   0  0
    3.3044   -9.9254    0.0000 O   0  0
    2.4561  -10.3185    0.0000 C   0  0  1  0  0  0
    2.4561  -11.1254    0.0000 C   0  0  2  0  0  0
    1.7596   -9.9151    0.0000 O   0  0
    3.1941  -11.6806    0.0000 O   0  0
    1.7596  -11.5323    0.0000 C   0  0  2  0  0  0
    1.0527  -10.3185    0.0000 C   0  0  1  0  0  0
    3.2010  -13.0392    0.0000 C   0  0  1  0  0  0
    1.0527  -11.1254    0.0000 C   0  0  1  0  0  0
    1.7596  -12.3392    0.0000 O   0  0
    0.3561   -9.9151    0.0000 C   0  0
    3.9010  -13.4427    0.0000 C   0  0  1  0  0  0
    2.4975  -13.4427    0.0000 O   0  0
    0.3561  -11.5323    0.0000 O   0  0
   -0.3439  -10.3185    0.0000 O   0  0
    3.9010  -14.2530    0.0000 C   0  0  1  0  0  0
    4.5975  -13.0392    0.0000 O   0  0
    2.4975  -14.2530    0.0000 C   0  0  2  0  0  0
    3.2010  -14.6565    0.0000 C   0  0  2  0  0  0
    4.5975  -14.6565    0.0000 O   0  0
    1.7975  -14.6565    0.0000 C   0  0
    3.2010  -15.4634    0.0000 O   0  0
    7.5113   -9.9392    0.0000 C   0  0
    7.5113   -9.1323    0.0000 C   0  0
    8.2079  -10.3496    0.0000 C   0  0
    8.2148   -8.7323    0.0000 C   0  0
    8.9079   -9.9496    0.0000 C   0  0
    8.9113   -9.1392    0.0000 C   0  0
    9.6148   -8.7392    0.0000 O   0  0
   10.3251   -9.1565    0.0000 C   0  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  1  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
 35 36  1  0
 35 37  2  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 39 40  2  0
M  END
> <Source_Id>
C09830

> <Synonyms>
Poncirin
 Isosakuranetin 7-O-neohesperidoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Poncirin

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2

> <MMDid>
6828

> <Molecular_Formula>
C28H34O14

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.19486

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    2.8318  -13.3349    0.0000 C   0  0
    2.8352  -12.5039    0.0000 C   0  0
    3.5456  -13.7522    0.0000 C   0  0
    2.1214  -13.7487    0.0000 C   0  0
    3.5525  -12.0935    0.0000 O   0  0
    2.1214  -12.0935    0.0000 C   0  0
    4.2663  -13.3384    0.0000 C   0  0
    3.5421  -14.5832    0.0000 O   0  0
    1.4008  -13.3349    0.0000 C   0  0
    2.1249  -14.5797    0.0000 O   0  0
    4.2697  -12.5108    0.0000 C   0  0  1  0  0  0
    1.4008  -12.5039    0.0000 C   0  0
    0.6835  -12.0901    0.0000 O   0  0
    4.9904  -12.1004    0.0000 C   0  0
    5.7076  -12.5177    0.0000 C   0  0
    4.9939  -11.2728    0.0000 C   0  0
    6.4249  -12.1108    0.0000 C   0  0
    5.7145  -10.8590    0.0000 C   0  0
    6.4318  -11.2797    0.0000 C   0  0
    7.1421  -12.5246    0.0000 C   0  0
    5.7180  -10.0315    0.0000 O   0  0
    7.1490  -10.8659    0.0000 O   0  0
    7.8594  -12.1142    0.0000 C   0  0
    6.4387   -9.6211    0.0000 C   0  0
    8.5766  -12.5315    0.0000 C   0  0
    9.2973  -12.1211    0.0000 C   0  0
    8.5732  -13.3591    0.0000 C   0  0
  9 12  1  0
 11 14  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 12 13  1  0
  7 11  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 18 19  1  0
M  END
> <Source_Id>
C09831

> <Synonyms>
5'-Prenylhomoeriodictyol
 Sigmoidin B 3'-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Prenylhomoeriodictyol

> <Canonical_Smiles>
COc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
6829

> <Molecular_Formula>
C21H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.14164

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    5.1286  -12.6526    0.0000 C   0  0
    5.1320  -11.8216    0.0000 C   0  0
    4.4148  -13.0629    0.0000 C   0  0
    5.8424  -13.0664    0.0000 C   0  0
    5.8492  -11.4078    0.0000 O   0  0
    4.4148  -11.4043    0.0000 C   0  0
    3.6941  -12.6526    0.0000 C   0  0
    4.4148  -13.8940    0.0000 O   0  0
    6.5630  -12.6560    0.0000 C   0  0
    5.8389  -13.8974    0.0000 O   0  0
    6.5665  -11.8284    0.0000 C   0  0  1  0  0  0
    3.6941  -11.8216    0.0000 C   0  0
    2.9768  -13.0629    0.0000 C   0  0
    2.9768  -11.4043    0.0000 O   0  0
    2.2596  -12.6526    0.0000 C   0  0
    1.5424  -13.0664    0.0000 C   0  0
    0.8251  -12.6526    0.0000 C   0  0
    1.5424  -13.8940    0.0000 C   0  0
    7.2872  -11.4147    0.0000 C   0  0
    7.9975  -11.8353    0.0000 C   0  0
    7.2906  -10.5871    0.0000 C   0  0
    8.7182  -11.4216    0.0000 C   0  0
    8.0044  -10.1767    0.0000 C   0  0
    8.7217  -10.5940    0.0000 C   0  0
    9.4424  -10.1836    0.0000 O   0  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
  7 12  1  0
  9 11  1  0
 11 19  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 23 24  1  0
M  END
> <Source_Id>
C09832

> <Synonyms>
6-Prenylnaringenin
 5,7,4'-Trihydroxy-6-prenylflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Prenylnaringenin

> <Canonical_Smiles>
CC(=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)cc3)C

> <MMDid>
6830

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    4.4145  -12.7113    0.0000 C   0  0
    4.4180  -11.8803    0.0000 C   0  0
    5.1318  -13.1251    0.0000 C   0  0
    3.7007  -13.1251    0.0000 C   0  0
    5.1387  -11.4699    0.0000 O   0  0
    3.7007  -11.4665    0.0000 C   0  0
    5.8490  -12.7182    0.0000 C   0  0
    5.1283  -13.9561    0.0000 O   0  0
    2.9801  -12.7113    0.0000 C   0  0
    3.7042  -13.9527    0.0000 O   0  0
    5.8525  -11.8872    0.0000 C   0  0  1  0  0  0
    2.9801  -11.8803    0.0000 C   0  0
    2.2663  -11.4630    0.0000 O   0  0
    1.5456  -11.8803    0.0000 C   0  0
    6.5732  -11.4734    0.0000 C   0  0
    7.2904  -11.8975    0.0000 C   0  0
    6.5766  -10.6458    0.0000 C   0  0
    8.0042  -11.4837    0.0000 C   0  0
    7.2973  -10.2389    0.0000 C   0  0
    8.0076  -10.6527    0.0000 C   0  0
    8.7283  -10.2423    0.0000 O   0  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
  7 11  1  0
  9 12  1  0
 11 15  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 19 20  1  0
M  END
> <Source_Id>
C09833

> <Synonyms>
Sakuranetin
 Naringenin 7-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sakuranetin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3

> <MMDid>
6831

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 52 58  0  0  1  0            999 V2000
    2.8158  -11.4855    0.0000 C   0  0  2  0  0  0
    2.8158  -12.3027    0.0000 C   0  0  1  0  0  0
    2.1089  -11.0786    0.0000 C   0  0
    2.1089  -12.7096    0.0000 C   0  0  1  0  0  0
    4.0607  -13.1579    0.0000 C   0  0
    1.4020  -11.4855    0.0000 C   0  0
    2.1227  -13.4579    0.0000 C   0  0
    1.4020  -12.3027    0.0000 C   0  0
    4.0607  -13.9717    0.0000 C   0  0
    4.7641  -12.7475    0.0000 O   0  0
    0.6951  -11.0786    0.0000 C   0  0
    1.4124  -13.8648    0.0000 C   0  0
    2.8296  -13.8648    0.0000 C   0  0
    4.7710  -14.3786    0.0000 C   0  0
    3.3538  -14.3786    0.0000 C   0  0
    1.4124  -14.6820    0.0000 C   0  0
    0.7089  -13.4579    0.0000 O   0  0
    2.8296  -14.6820    0.0000 C   0  0
    4.7710  -15.1924    0.0000 C   0  0
    5.4745  -13.9648    0.0000 O   0  0
    3.3538  -15.1958    0.0000 C   0  0
    2.1227  -15.0889    0.0000 C   0  0
    4.0641  -15.6027    0.0000 C   0  0
    2.1227  -15.9061    0.0000 O   0  0
    4.0676  -16.4199    0.0000 O   0  0
    3.5227  -11.0786    0.0000 C   0  0
    6.3503  -10.2682    0.0000 C   0  0  3  0  0  0
    6.3434  -11.0889    0.0000 C   0  0  3  0  0  0
    7.1331  -10.0165    0.0000 C   0  0
    5.6469   -9.8544    0.0000 O   0  0
    6.3296   -9.4406    0.0000 C   0  0
    5.6400  -11.4889    0.0000 C   0  0
    7.1227  -11.3441    0.0000 O   0  0
    6.3331  -11.9579    0.0000 O   0  0
    7.6089  -10.6855    0.0000 C   0  0
    7.4710   -9.2717    0.0000 C   0  0
    4.9365  -10.2613    0.0000 C   0  0
    7.0262   -9.0165    0.0000 C   0  0
    4.9331  -11.0786    0.0000 C   0  0
    5.6331  -12.3061    0.0000 O   0  0
    8.4262  -10.6061    0.0000 C   0  0
    8.2848   -9.1889    0.0000 C   0  0
    4.2296   -9.8510    0.0000 C   0  0
    7.0089   -8.1992    0.0000 C   0  0
    4.2296  -11.4855    0.0000 C   0  0
    8.7641   -9.8613    0.0000 C   0  0
    3.5227  -10.2613    0.0000 C   0  0
    7.7089   -7.7846    0.0000 C   0  0
    6.2917   -7.8154    0.0000 C   0  0
    4.2331  -12.3027    0.0000 O   0  0
    9.5779   -9.7820    0.0000 O   0  0
    2.8158   -9.8510    0.0000 O   0  0
 21 23  2  0
  1 26  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  2  0
  4  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  9 14  1  0
  9 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  2  0
 14 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
  6  8  1  0
 18 22  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  4
 28 32  1  0
 28 33  1  0
 28 34  1  4
 29 35  2  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 32 39  1  0
 32 40  2  0
 35 41  1  0
 36 42  2  0
 37 43  1  0
 38 44  2  0
 39 45  1  0
 41 46  2  0
 43 47  2  0
 44 48  1  0
 44 49  1  0
 45 26  2  0
 45 50  1  0
 46 51  1  0
 47 52  1  0
 33 35  1  0
 37 39  2  0
 42 46  1  0
 47 26  1  0
M  END
> <Source_Id>
C09834

> <Synonyms>
Sanggenon C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sanggenon C

> <Canonical_Smiles>
CC(=CCC12Oc3cc(O)c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c5ccc(O)cc5O)c6ccc(O)cc6O)c(O)c3C(=O)C1(O)Oc7cc(O)ccc27)C

> <MMDid>
6832

> <Molecular_Formula>
C40H36O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.22068

$$$$

  SciTegic01210910582D

 52 58  0  0  1  0            999 V2000
    2.8158  -11.4855    0.0000 C   0  0  1  0  0  0
    2.8158  -12.3027    0.0000 C   0  0  1  0  0  0
    2.1089  -11.0786    0.0000 C   0  0
    2.1089  -12.7096    0.0000 C   0  0  1  0  0  0
    4.0607  -13.1579    0.0000 C   0  0
    1.4020  -11.4855    0.0000 C   0  0
    2.1227  -13.4579    0.0000 C   0  0
    1.4020  -12.3027    0.0000 C   0  0
    4.0607  -13.9717    0.0000 C   0  0
    4.7641  -12.7475    0.0000 O   0  0
    0.6951  -11.0786    0.0000 C   0  0
    1.4124  -13.8648    0.0000 C   0  0
    2.8296  -13.8648    0.0000 C   0  0
    4.7710  -14.3786    0.0000 C   0  0
    3.3538  -14.3786    0.0000 C   0  0
    1.4124  -14.6820    0.0000 C   0  0
    0.7089  -13.4579    0.0000 O   0  0
    2.8296  -14.6820    0.0000 C   0  0
    4.7710  -15.1924    0.0000 C   0  0
    5.4745  -13.9648    0.0000 O   0  0
    3.3538  -15.1958    0.0000 C   0  0
    2.1227  -15.0889    0.0000 C   0  0
    4.0641  -15.6027    0.0000 C   0  0
    2.1227  -15.9061    0.0000 O   0  0
    4.0676  -16.4199    0.0000 O   0  0
    3.5227  -11.0786    0.0000 C   0  0
    6.3503  -10.2682    0.0000 C   0  0  3  0  0  0
    6.3434  -11.0889    0.0000 C   0  0  3  0  0  0
    7.1331  -10.0165    0.0000 C   0  0
    5.6469   -9.8544    0.0000 O   0  0
    6.3296   -9.4406    0.0000 C   0  0
    5.6400  -11.4889    0.0000 C   0  0
    7.1227  -11.3441    0.0000 O   0  0
    6.3331  -11.9579    0.0000 O   0  0
    7.6089  -10.6855    0.0000 C   0  0
    7.4710   -9.2717    0.0000 C   0  0
    4.9365  -10.2613    0.0000 C   0  0
    7.0262   -9.0165    0.0000 C   0  0
    4.9331  -11.0786    0.0000 C   0  0
    5.6331  -12.3061    0.0000 O   0  0
    8.4262  -10.6061    0.0000 C   0  0
    8.2848   -9.1889    0.0000 C   0  0
    4.2296   -9.8510    0.0000 C   0  0
    7.0089   -8.1992    0.0000 C   0  0
    4.2296  -11.4855    0.0000 C   0  0
    8.7641   -9.8613    0.0000 C   0  0
    3.5227  -10.2613    0.0000 C   0  0
    7.7089   -7.7846    0.0000 C   0  0
    6.2917   -7.8154    0.0000 C   0  0
    4.2331  -12.3027    0.0000 O   0  0
    9.5779   -9.7820    0.0000 O   0  0
    2.8158   -9.8510    0.0000 O   0  0
 21 23  2  0
  1 26  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  2  0
  4  7  1  1
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  9 14  1  0
  9 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  2  0
 14 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
  6  8  1  0
 18 22  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  4
 28 32  1  0
 28 33  1  0
 28 34  1  4
 29 35  2  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 32 39  1  0
 32 40  2  0
 35 41  1  0
 36 42  2  0
 37 43  1  0
 38 44  2  0
 39 45  1  0
 41 46  2  0
 43 47  2  0
 44 48  1  0
 44 49  1  0
 45 26  2  0
 45 50  1  0
 46 51  1  0
 47 52  1  0
 33 35  1  0
 37 39  2  0
 42 46  1  0
 47 26  1  0
M  END
> <Source_Id>
C09835

> <Synonyms>
Sanggenon D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sanggenon D

> <Canonical_Smiles>
CC(=CCC12Oc3cc(O)c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c5ccc(O)cc5O)c6ccc(O)cc6O)c(O)c3C(=O)C1(O)Oc7cc(O)ccc27)C

> <MMDid>
6833

> <Molecular_Formula>
C40H36O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.22068

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.0000   -0.5000    0.0000 C   0  0
    0.0000   -1.2966    0.0000 C   0  0
   -0.6931   -0.1000    0.0000 C   0  0
    0.6862   -0.1000    0.0000 C   0  0
   -0.3828    0.6172    0.0000 O   0  0
   -0.6897   -1.6965    0.0000 C   0  0
    0.6897   -1.6965    0.0000 C   0  0
   -0.6931    0.6931    0.0000 C   0  0
    0.6862    0.6931    0.0000 C   0  0
    0.3931    0.4034    0.0000 O   0  0
    0.0000    1.0931    0.0000 C   0  0
    0.0000    1.8897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Source_Id>
C09836

> <Synonyms>
Ascaridole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ascaridole

> <Canonical_Smiles>
CC(C)C12CCC(C)(OO1)C=C2

> <MMDid>
6834

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
    9.2246   -7.5064    0.0000 C   0  0
    8.8036   -6.8690    0.0000 C   0  0
   10.0204   -7.9315    0.0000 C   0  0  1  0  0  0
    8.2971   -7.6648    0.0000 C   0  0
    9.4678   -6.9193    0.0000 C   0  0
    8.8036   -8.2174    0.0000 C   0  0
    9.0661   -6.3087    0.0000 C   0  0
    8.3516   -6.5754    0.0000 C   0  0
    9.5995   -8.8010    0.0000 C   0  0
   10.5174   -8.4610    0.0000 O   0  0
    7.8492   -8.4841    0.0000 C   0  0
   11.2465   -8.4515    0.0000 C   0  0
   11.6214   -9.0778    0.0000 C   0  0
   11.6049   -7.8157    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6  9  1  0
  6 11  1  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  1  3  1  0
 12 14  2  0
M  END
> <Source_Id>
C09837
LMPR0102120014

> <Synonyms>
(1S,2R,4S)-(-)-Bornyl acetate
LMPR0102120014

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,2R,4S)-(-)-Bornyl acetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C

> <MMDid>
6835

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   15.9366  -15.6402    0.0000 C   0  0  1  0  0  0
   16.6435  -15.2092    0.0000 C   0  0  2  0  0  0
   16.6642  -16.0333    0.0000 C   0  0
   15.2056  -15.2367    0.0000 C   0  0
   16.6263  -14.3781    0.0000 C   0  0
   17.3884  -16.4368    0.0000 C   0  0
   16.6780  -16.8609    0.0000 C   0  0
   15.1918  -14.4057    0.0000 C   0  0
   15.9022  -13.9816    0.0000 C   0  0
   15.8884  -13.1505    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  2  3  1  0
  8  9  2  0
M  END
> <Source_Id>
C09839
LMPR0102120015

> <Synonyms>
Car-3-ene
 (-)-3-Carene
LMPR0102120015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Car-3-ene

> <Canonical_Smiles>
CC1=CC[C@H]2[C@@H](C1)C2(C)C

> <MMDid>
6836

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.1310   -0.5276    0.0000 C   0  0
    0.5862   -0.1138    0.0000 C   0  0
   -0.8517   -0.1138    0.0000 C   0  0
   -0.1276   -1.3586    0.0000 C   0  0
    0.5862    0.7172    0.0000 C   0  0
   -0.8517    0.7172    0.0000 C   0  0
   -0.8483   -1.7724    0.0000 C   0  0
    0.5897   -1.7690    0.0000 C   0  0
   -0.1310    1.1310    0.0000 C   0  0
    1.3000    1.1276    0.0000 O   0  0
   -0.1276    1.9586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  9 11  1  0
  6  9  2  0
M  END
> <Source_Id>
C09840
LMPR0102090017

> <Synonyms>
Carvacrol
LMPR0102090017

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Carvacrol

> <Canonical_Smiles>
CC(C)c1ccc(C)c(O)c1

> <MMDid>
6837

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   -0.0621    1.0000    0.0000 C   0  0  1  0  0  0
   -0.7793    0.5897    0.0000 C   0  0  2  0  0  0
   -0.7828    1.4138    0.0000 O   0  0
    0.6586    0.5897    0.0000 C   0  0
   -0.0655    1.8310    0.0000 C   0  0
   -0.7793   -0.2414    0.0000 C   0  0
    0.6586   -0.2414    0.0000 C   0  0
    1.3759    1.0035    0.0000 O   0  0
   -0.0586   -0.6586    0.0000 C   0  0  2  0  0  0
   -0.0552   -1.4862    0.0000 C   0  0
    0.6621   -1.8966    0.0000 C   0  0
   -0.7759   -1.9000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  1
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  6
 10 11  1  0
 10 12  2  0
  2  3  1  0
  7  9  1  0
M  END
> <Source_Id>
C09841
LMPR0102090018

> <Synonyms>
Carvone oxide
LMPR0102090018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Carvone oxide

> <Canonical_Smiles>
CC(=C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)C1

> <MMDid>
6838

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    0.6862   -0.4379    0.0000 C   0  0  2  0  0  0
   -0.1379   -0.4379    0.0000 C   0  0  2  0  0  0
    0.2724    0.2793    0.0000 C   0  0
    1.4000   -0.0207    0.0000 C   0  0
   -0.8552   -0.0241    0.0000 C   0  0
   -0.1448    0.9966    0.0000 C   0  0
    0.6793    0.9966    0.0000 C   0  0
    1.4000    0.8034    0.0000 O   0  0
    2.1138   -0.4345    0.0000 O   0  0
   -1.5655   -0.4379    0.0000 C   0  0
   -2.2793   -0.0241    0.0000 C   0  0
   -1.5655   -1.2621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
M  END
> <Source_Id>
C09842
LMPR0102060001

> <Synonyms>
Chrysanthemic acid
LMPR0102060001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chrysanthemic acid

> <Canonical_Smiles>
CC(=C[C@@H]1[C@@H](C(=O)O)C1(C)C)C

> <MMDid>
6839

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.1517    0.0897    0.0000 C   0  0
   -0.3828    0.5069    0.0000 C   0  0
   -0.7172   -0.8310    0.0000 C   0  0
    1.0414    0.1034    0.0000 C   0  0
   -0.0414   -0.4414    0.0000 C   0  0
   -0.8414    1.1379    0.0000 C   0  0
   -1.1345    0.3069    0.0000 C   0  0
   -1.4655   -0.6241    0.0000 O   0  0
    1.1724   -0.6793    0.0000 C   0  0
    1.5414    0.7000    0.0000 C   0  0
    0.6793   -0.2724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  3  5  1  0
  9 11  1  0
M  END
> <Source_Id>
C09843
C11394

> <Synonyms>
Chrysanthenone
(+)-Chrysanthenone

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chrysanthenone

> <Canonical_Smiles>
CC1=CCC2C(=O)C1C2(C)C

> <MMDid>
6840

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   31.1060  -16.7708    0.0000 C   0  0
   30.5316  -15.0659    0.0000 O   0  0
   29.8777  -17.3333    0.0000 C   0  0
   32.4779  -17.3563    0.0000 C   0  0
   30.7500  -18.0967    0.0000 C   0  0
   31.3425  -14.0786    0.0000 C   0  0
   30.1244  -16.0820    0.0000 C   0  0
   32.6559  -16.1164    0.0000 C   0  0
   31.3357  -15.5423    0.0000 C   0  0
   30.3725  -13.0857    0.0000 C   0  0
   32.3355  -13.0857    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Source_Id>
C09844
HMDB04472
CPD-4261
LMPR0102090019
D04115
DB03852

> <Synonyms>
1,8-Cineole
 1,8-Cineol
Eucalyptol
1,8-cineole
LMPR0102090019
Eucalyptol (USAN)
 Cineole
1,8-Cineole

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
1,8-Cineole

> <Canonical_Smiles>
CC12CCC(CC1)C(C)(C)O2

> <MMDid>
6841

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   14.7599  -15.4703    0.0000 C   0  0  2  0  0  0
   13.9323  -15.4772    0.0000 C   0  0  2  0  0  0
   14.3427  -14.7530    0.0000 C   0  0
   15.4737  -15.0565    0.0000 C   0  0
   13.2185  -15.0599    0.0000 C   0  0
   13.9254  -14.0358    0.0000 C   0  0
   14.7530  -14.0358    0.0000 C   0  0
   16.1841  -15.4703    0.0000 O   0  0
   15.4737  -14.2323    0.0000 O   0  0
   12.5047  -15.4737    0.0000 C   0  0
   16.9013  -15.0565    0.0000 C   0  0  2  0  0  0
   11.7944  -15.0599    0.0000 C   0  0
   12.5047  -16.2978    0.0000 C   0  0
   17.7254  -15.0565    0.0000 C   0  0
   16.6461  -14.2737    0.0000 C   0  0
   17.9841  -14.2737    0.0000 C   0  0
   18.2116  -15.7254    0.0000 C   0  0
   17.3151  -13.7875    0.0000 C   0  0
   18.6944  -13.8565    0.0000 C   0  0
   17.3151  -12.9599    0.0000 O   0  0
   19.4047  -14.2703    0.0000 C   0  0
   20.1185  -13.8565    0.0000 C   0  0
   20.1170  -13.0315    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 11  8  1  1
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
  2  3  1  0
 16 18  1  0
 22 23  1  0
M  END
> <Source_Id>
C09845

> <Synonyms>
Cinerin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinerin I

> <Canonical_Smiles>
C\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C

> <MMDid>
6842

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   13.2818   -7.5046    0.0000 C   0  0  2  0  0  0
   14.1094   -7.4977    0.0000 C   0  0  2  0  0  0
   13.6921   -6.7805    0.0000 C   0  0
   12.5680   -7.0908    0.0000 C   0  0
   14.8232   -7.0874    0.0000 C   0  0
   13.2749   -6.0667    0.0000 C   0  0
   14.1025   -6.0667    0.0000 C   0  0
   11.8542   -7.5012    0.0000 C   0  0
   15.5335   -7.4977    0.0000 O   0  0
   14.8232   -6.2598    0.0000 O   0  0
   11.8508   -8.3288    0.0000 C   0  0
   11.1439   -7.0908    0.0000 C   0  0
   16.2508   -7.0874    0.0000 C   0  0  2  0  0  0
   17.0749   -7.0874    0.0000 C   0  0
   15.9956   -6.3012    0.0000 C   0  0
   17.3335   -6.3012    0.0000 C   0  0
   17.5611   -7.7529    0.0000 C   0  0
   16.6645   -5.8150    0.0000 C   0  0
   18.0439   -5.8874    0.0000 C   0  0
   16.6645   -4.9908    0.0000 O   0  0
   18.7542   -6.2977    0.0000 C   0  0
   19.4680   -5.8874    0.0000 C   0  0
   10.4292   -7.5000    0.0000 O   0  0
    9.7167   -7.0875    0.0000 C   0  0
   11.1455   -6.2658    0.0000 O   0  0
   19.4695   -5.0624    0.0000 C   0  0
  2  5  1  6
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
  8 12  1  0
 13  9  1  1
 13 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
  2  3  1  0
 16 18  1  0
 12 23  1  0
  1  2  1  0
 23 24  1  0
  1  3  1  0
 12 25  2  0
  1  4  1  1
 22 26  1  0
M  END
> <Source_Id>
C09846

> <Synonyms>
Cinerin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinerin II

> <Canonical_Smiles>
COC(=O)\C(=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C)C1(C)C)\C

> <MMDid>
6843

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.9793    0.2655    0.0000 C   0  0
    0.2621   -0.1517    0.0000 C   0  0
    1.6897   -0.1483    0.0000 C   0  0
    0.9759    1.0931    0.0000 C   0  0
   -0.4552    0.2621    0.0000 C   0  0
    1.6897   -0.9724    0.0000 C   0  0
   -1.1724   -0.1552    0.0000 C   0  0
    2.4069   -1.3793    0.0000 O   0  0
   -1.8897    0.2586    0.0000 C   0  0
   -2.6034   -0.1586    0.0000 C   0  0
   -1.8897    1.0862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09847
LMPR0102010006

> <Synonyms>
cis-Citral
 Neral
LMPR0102010006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
cis-Citral

> <Canonical_Smiles>
CC(=CCC\C(=C/C=O)\C)C

> <MMDid>
6844

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.8448    0.0414    0.0000 C   0  0  2  0  0  0
    0.1276   -0.3759    0.0000 C   0  0
    1.5621   -0.3724    0.0000 C   0  0
    0.8448    0.8690    0.0000 C   0  0
   -0.5862    0.0345    0.0000 C   0  0
    2.2793    0.0448    0.0000 C   0  0
   -1.3000   -0.3793    0.0000 C   0  0
    2.9966   -0.3690    0.0000 O   0  0
   -2.0172    0.0310    0.0000 C   0  0
   -2.7345   -0.3862    0.0000 C   0  0
   -2.0172    0.8621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09848
LMPR0102010007

> <Synonyms>
(R)-(+)-Citronellal
LMPR0102010007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-(+)-Citronellal

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)CC=O

> <MMDid>
6845

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.8483    0.0379    0.0000 C   0  0  2  0  0  0
    0.1310   -0.3793    0.0000 C   0  0
    1.5621   -0.3793    0.0000 C   0  0
    0.8483    0.8690    0.0000 C   0  0
   -0.5862    0.0379    0.0000 C   0  0
    2.2793    0.0379    0.0000 C   0  0
   -1.3035   -0.3793    0.0000 C   0  0
    2.9966   -0.3793    0.0000 O   0  0
   -2.0207    0.0379    0.0000 C   0  0
   -2.7310   -0.3793    0.0000 C   0  0
   -2.0207    0.8690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09849
LMPR0102010008

> <Synonyms>
beta-Citronellol
 (R)-(+)-Citronellol
LMPR0102010008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Citronellol

> <Canonical_Smiles>
C[C@@H](CCO)CCC=C(C)C

> <MMDid>
6846

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    7.4122  -12.1596    0.0000 C   0  0  2  0  0  0
    7.4156  -11.3736    0.0000 C   0  0
    8.0921  -12.5505    0.0000 C   0  0  1  0  0  0
    6.7400  -12.5471    0.0000 N   0  0
    8.1025  -10.9867    0.0000 C   0  0  2  0  0  0
    6.7296  -10.9833    0.0000 C   0  0
    8.7781  -12.1624    0.0000 C   0  0  1  0  0  0
    8.0921  -13.3290    0.0000 C   0  0
    6.0573  -12.1596    0.0000 C   0  0
    6.7365  -13.3255    0.0000 C   0  0
    7.3185  -10.1841    0.0000 C   0  0  1  0  0  0
    8.7816  -11.3770    0.0000 C   0  0
    6.0573  -11.3736    0.0000 C   0  0
    9.4504  -12.5540    0.0000 O   0  0
    7.4087  -13.7207    0.0000 C   0  0
    8.1476  -10.1784    0.0000 C   0  0
    6.7083  -11.7542    0.0000 C   0  0
    6.8625   -9.5217    0.0000 C   0  0
    8.7281   -9.6259    0.0000 O   0  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
  7 12  1  0
  9 13  1  0
 10 15  1  0
  5 16  1  1
 16 11  1  0
  1  2  1  0
  1 17  1  1
 17 11  1  0
  1  3  1  0
 11 18  1  1
  1  4  1  0
 16 19  2  0
M  END
> <Source_Id>
C09850

> <Synonyms>
Acrifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acrifoline

> <Canonical_Smiles>
C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@H](C[C@H]4O)C1=O

> <MMDid>
6847

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    7.0789   -8.2013    0.0000 C   0  0  2  0  0  0
    7.0823   -7.4152    0.0000 C   0  0  1  0  0  0
    7.7587   -8.5922    0.0000 C   0  0  1  0  0  0
    6.4066   -8.5888    0.0000 N   0  0
    7.7691   -7.0284    0.0000 C   0  0  2  0  0  0
    6.3962   -7.0250    0.0000 C   0  0
    8.4448   -8.2040    0.0000 C   0  0  1  0  0  0
    7.7587   -9.3707    0.0000 C   0  0
    5.7240   -8.2013    0.0000 C   0  0
    6.4031   -9.3672    0.0000 C   0  0
    6.9852   -6.2258    0.0000 C   0  0  1  0  0  0
    8.4483   -7.4186    0.0000 C   0  0
    5.7240   -7.4152    0.0000 C   0  0
    9.1171   -8.5957    0.0000 O   0  0
    7.0754   -9.7624    0.0000 C   0  0
    7.7726   -6.2201    0.0000 C   0  0
    6.3750   -7.7958    0.0000 C   0  0
    6.5291   -5.5634    0.0000 C   0  0
    8.3948   -5.6675    0.0000 O   0  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
  7 12  1  0
  9 13  1  0
 10 15  1  0
  5 16  1  1
 16 11  1  0
  1  2  1  0
  1 17  1  1
 17 11  1  0
  1  3  1  0
 11 18  1  1
  1  4  1  0
 16 19  2  0
  2  5  1  0
M  END
> <Source_Id>
C09851

> <Synonyms>
Annofoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Annofoline

> <Canonical_Smiles>
C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@H](C[C@H]4O)C1=O

> <MMDid>
6848

> <Molecular_Formula>
C16H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.188529

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   16.9634  -14.5788    0.0000 C   0  0  1  0  0  0
   16.9668  -13.7753    0.0000 C   0  0  1  0  0  0
   17.6565  -14.9822    0.0000 C   0  0  1  0  0  0
   17.7398  -14.1719    0.0000 C   0  0
   16.2703  -14.9822    0.0000 N   0  0
   17.6668  -13.3788    0.0000 C   0  0  1  0  0  0
   16.2634  -13.3753    0.0000 C   0  0
   16.9599  -12.9719    0.0000 O   0  0
   18.3599  -14.5857    0.0000 C   0  0  1  0  0  0
   17.6565  -15.7822    0.0000 C   0  0
   18.3599  -12.9684    0.0000 C   0  0
   15.5772  -14.5788    0.0000 C   0  0
   16.2703  -15.7788    0.0000 C   0  0
   18.3634  -13.7822    0.0000 C   0  0
   15.5772  -13.7753    0.0000 C   0  0
   19.0530  -14.1788    0.0000 O   0  0
   16.9634  -16.1822    0.0000 C   0  0
   19.0565  -13.3719    0.0000 C   0  0
   18.3565  -12.1650    0.0000 C   0  0
   19.7496  -12.9650    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
 11  4  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  1
 10 17  1  0
 11 18  1  0
 11 19  1  0
 18 20  2  0
  6 11  1  1
  9 14  1  0
 12 15  1  0
 13 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C09852

> <Synonyms>
Annotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Annotine

> <Canonical_Smiles>
CC12C[C@@]34[C@@H]5CCCN3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O

> <MMDid>
6849

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.1862   -0.2517    0.0000 C   0  0  2  0  0  0
    0.1862    0.5724    0.0000 C   0  0
   -0.5276   -0.6655    0.0000 C   0  0  1  0  0  0
    0.9724   -0.5069    0.0000 O   0  0
    0.9690    0.8310    0.0000 C   0  0
   -0.5276    0.9862    0.0000 C   0  0
   -1.2414   -0.2517    0.0000 C   0  0  2  0  0  0
   -0.5345   -1.4897    0.0000 O   0  0
    1.4552    0.1621    0.0000 C   0  0
    1.2241    1.6138    0.0000 C   0  0
   -1.2414    0.5724    0.0000 C   0  0
   -1.9586   -0.6655    0.0000 C   0  0
   -1.2483   -1.0759    0.0000 O   0  0
    2.2828    0.1621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
  9 14  2  0
  5  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C09853

> <Synonyms>
1,2-Dihydroxymint lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxymint lactone

> <Canonical_Smiles>
CC1=C2CC[C@@](C)(O)[C@@H](O)[C@@H]2OC1=O

> <MMDid>
6850

> <Molecular_Formula>
C10H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.08921

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.2379   -0.4862    0.0000 C   0  0
    0.4793   -0.0690    0.0000 C   0  0
   -0.9586   -0.0690    0.0000 C   0  0
   -0.2379   -1.3138    0.0000 C   0  0
    0.4793    0.7621    0.0000 C   0  0
    1.1931   -0.4828    0.0000 O   0  0
   -0.9586    0.7621    0.0000 C   0  0
   -0.9552   -1.7276    0.0000 C   0  0
    0.4828   -1.7241    0.0000 C   0  0
   -0.2379    1.1724    0.0000 C   0  0
    1.1931    1.1724    0.0000 O   0  0
   -0.2379    2.0035    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 10 12  1  0
  7 10  1  0
M  END
> <Source_Id>
C09854

> <Synonyms>
Diosphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diosphenol

> <Canonical_Smiles>
CC(C)C1CCC(=C(O)C1=O)C

> <MMDid>
6851

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 20 25  0  0  1  0            999 V2000
   17.6697  -13.4116    0.0000 C   0  0  2  0  0  0
   17.6663  -14.1971    0.0000 C   0  0  2  0  0  0
   16.9842  -13.0193    0.0000 C   0  0  1  0  0  0
   18.3552  -13.0227    0.0000 C   0  0  2  0  0  0
   17.6628  -12.6296    0.0000 C   0  0
   18.3448  -14.5902    0.0000 C   0  0  1  0  0  0
   16.9945  -14.5867    0.0000 N   0  0
   16.9842  -13.8047    0.0000 C   0  0
   16.3083  -13.4116    0.0000 C   0  0  2  0  0  0
   16.3014  -12.6400    0.0000 O   0  0
   19.0303  -13.4185    0.0000 C   0  0
   19.0268  -12.6262    0.0000 C   0  0
   18.1010  -11.9406    0.0000 C   0  0
   19.0268  -14.2005    0.0000 C   0  0  1  0  0  0
   18.3414  -15.3723    0.0000 C   0  0
   16.3083  -14.1971    0.0000 C   0  0
   16.9945  -15.3689    0.0000 C   0  0
   19.7020  -13.8082    0.0000 O   0  0
   17.6663  -15.7585    0.0000 C   0  0
   19.2390  -11.8331    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  1
  5 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  0
 12 18  1  0
 15 19  1  0
  5  8  1  0
  9 10  1  1
  9 16  1  0
 11 14  1  0
 14 18  1  1
 17 19  1  0
  1  2  1  0
 12 20  2  0
M  END
> <Source_Id>
C09855

> <Synonyms>
Annotinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Annotinine

> <Canonical_Smiles>
CC1C[C@@]23[C@@H]4CCCN2C[C@H]5O[C@H]5[C@@]13[C@@H]6C[C@H]4OC6=O

> <MMDid>
6852

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.4310    0.0000    0.0000 N   0  0
    0.2828   -0.4103    0.0000 C   0  0  1  0  0  0
   -1.1448   -0.4069    0.0000 C   0  0  2  0  0  0
   -0.4276    0.8310    0.0000 C   0  0  1  0  0  0
    1.0035   -0.0034    0.0000 N   0  0
    0.2828   -1.2345    0.0000 C   0  0
   -1.8621    0.0000    0.0000 C   0  0
   -1.1448   -1.2310    0.0000 C   0  0  1  0  0  0
    0.2931    1.2448    0.0000 C   0  0
   -1.1414    1.2448    0.0000 C   0  0
    1.0103    0.8241    0.0000 C   0  0  2  0  0  0
    1.7138   -0.4207    0.0000 C   0  0
   -0.4310   -1.6483    0.0000 C   0  0
   -1.8621    0.8310    0.0000 C   0  0
   -1.8655   -1.6414    0.0000 O   0  0
    1.7276    1.2345    0.0000 C   0  0
    2.4345   -0.0172    0.0000 C   0  0
    1.7069   -1.2483    0.0000 O   0  0
   -2.5828    1.2448    0.0000 C   0  0
    2.4414    0.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
 11 16  1  6
 12 17  1  0
 12 18  2  0
 14 19  1  0
 16 20  1  0
  8 13  1  0
  9 11  1  0
 10 14  1  0
 17 20  1  0
M  END
> <Source_Id>
C09856

> <Synonyms>
Carolinianine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carolinianine

> <Canonical_Smiles>
CC1=C[C@@H]2[C@H](O)CC[C@H]3N2[C@@H](C[C@@H]4CCCC(=O)N34)C1

> <MMDid>
6853

> <Molecular_Formula>
C16H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.183778

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.6621    0.0621    0.0000 C   0  0
   -0.0552   -0.3448    0.0000 C   0  0
    0.6621    0.8931    0.0000 C   0  0
    1.2724   -0.4931    0.0000 O   0  0
   -0.7759    0.0621    0.0000 C   0  0
    0.1138   -1.1517    0.0000 C   0  0
   -0.0552    1.3069    0.0000 C   0  0  1  0  0  0
    0.9345   -1.2448    0.0000 C   0  0
   -0.7759    0.8931    0.0000 C   0  0
   -1.4931   -0.3517    0.0000 O   0  0
   -0.4414   -1.7690    0.0000 C   0  0
   -0.0517    2.1379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  1
  6  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C09858

> <Synonyms>
Evodone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evodone

> <Canonical_Smiles>
C[C@@H]1CC(=O)c2c(C)coc2C1

> <MMDid>
6854

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   11.1546   -8.8980    0.0000 C   0  0
   11.5505   -8.3065    0.0000 C   0  0
   10.4171   -9.2898    0.0000 C   0  0
   12.0195   -9.0440    0.0000 C   0  0
   10.9322   -8.3526    0.0000 C   0  0
   11.5505   -9.5591    0.0000 C   0  0
   10.8089  -10.1010    0.0000 C   0  0
   12.4383   -9.8049    0.0000 C   0  0
    9.7742   -9.0804    0.0000 O   0  0
   10.1667  -10.3083    0.0000 C   0  0
   10.8167  -10.7792    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  7  1  0
  6  8  1  0
  3  9  2  0
  1  2  1  0
  7 10  1  0
  1  3  1  0
  7 11  1  0
M  END
> <Source_Id>
C09859
C11387
LMPR0102120016

> <Synonyms>
Fenchone
 (1R,4S)-(+)-fenchone
(1S,4R)-(-)-Fenchone
LMPR0102120016

> <Source>
KEGG_Compound
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Fenchone

> <Canonical_Smiles>
CC12CCC(C1)C(C)(C)C2=O

> <MMDid>
6855

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   -0.5276   -0.0828    0.0000 N   0  0
    0.1862   -0.5000    0.0000 C   0  0  1  0  0  0
   -0.5241    0.7448    0.0000 C   0  0  1  0  0  0
   -1.2414   -0.4966    0.0000 C   0  0  2  0  0  0
    0.9069   -0.0862    0.0000 N   0  0
    0.1862   -1.3241    0.0000 C   0  0
    0.1966    1.1552    0.0000 C   0  0
   -1.2414    1.1586    0.0000 C   0  0
   -1.9621   -0.0828    0.0000 C   0  0
   -1.2448   -1.3207    0.0000 C   0  0
    0.9138    0.7379    0.0000 C   0  0  2  0  0  0
    1.6138   -0.5103    0.0000 C   0  0
   -0.5310   -1.7310    0.0000 C   0  0
   -1.9621    0.7448    0.0000 C   0  0  2  0  0  0
    1.6276    1.1448    0.0000 C   0  0
    2.3345   -0.1000    0.0000 C   0  0
    1.6103   -1.3379    0.0000 O   0  0
   -2.6828    1.1586    0.0000 C   0  0
    2.3414    0.7276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 15  1  6
 12 16  1  0
 12 17  2  0
 14 18  1  6
 15 19  1  0
  7 11  1  0
  9 14  1  0
 10 13  1  0
 16 19  1  0
M  END
> <Source_Id>
C09860

> <Synonyms>
Cernuine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cernuine

> <Canonical_Smiles>
C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@@H]4CCCC(=O)N34

> <MMDid>
6856

> <Molecular_Formula>
C16H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.204513

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
   -0.7172   -0.4172    0.0000 C   0  0
    0.7172   -0.4138    0.0000 C   0  0
    0.0000    0.8276    0.0000 C   0  0
   -1.4345   -0.0034    0.0000 C   0  0
    1.4345    0.0034    0.0000 C   0  0
   -2.1483   -0.4207    0.0000 C   0  0
    2.1517   -0.4069    0.0000 O   0  0
   -2.8621   -0.0069    0.0000 C   0  0
    2.8621    0.0069    0.0000 C   0  0
   -3.5793   -0.4241    0.0000 C   0  0
   -2.8655    0.8207    0.0000 C   0  0
    3.5793   -0.4034    0.0000 C   0  0
    2.8621    0.8379    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
C09861

> <Synonyms>
Geranyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranyl acetate

> <Canonical_Smiles>
CC(=CCC\C(=C\COC(=O)C)\C)C

> <MMDid>
6857

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
    5.3876  -11.7975    0.0000 C   0  0  1  0  0  0
    4.6497  -12.1424    0.0000 C   0  0
    5.4566  -10.9803    0.0000 C   0  0  2  0  0  0
    6.1462  -12.1148    0.0000 C   0  0  1  0  0  0
    4.6738  -11.3941    0.0000 C   0  0
    4.4704  -12.9389    0.0000 N   0  0
    3.9807  -11.6768    0.0000 C   0  0
    6.2531  -10.7975    0.0000 C   0  0
    4.7876  -10.5148    0.0000 C   0  0
    6.6773  -11.4975    0.0000 C   0  0
    6.3083  -12.9458    0.0000 C   0  0
    3.8773  -11.9355    0.0000 C   0  0
    3.6773  -12.7320    0.0000 C   0  0
    4.9773  -13.5837    0.0000 C   0  0
    4.0497  -10.8630    0.0000 C   0  0  1  0  0  0
    7.4600  -11.2734    0.0000 O   0  0
    5.7945  -13.5837    0.0000 C   0  0
    3.3290  -10.4561    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  2  0
 11 17  1  0
 15 18  1  6
  8 10  1  0
  9 15  1  0
 12 13  1  0
 14 17  1  0
M  END
> <Source_Id>
C09862

> <Synonyms>
Fawcettidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fawcettidine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23C4=C1

> <MMDid>
6858

> <Molecular_Formula>
C16H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.177964

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
   26.1504  -20.3528    0.0000 C   0  0  2  0  0  0
   24.9418  -21.0536    0.0000 C   0  0
   27.3652  -21.0536    0.0000 C   0  0
   23.7330  -20.3528    0.0000 C   0  0
   28.5797  -20.3528    0.0000 C   0  0
   22.5182  -21.0536    0.0000 C   0  0
   21.3037  -20.3528    0.0000 C   0  0
   20.0949  -21.0536    0.0000 C   0  0
   21.3037  -18.9514    0.0000 C   0  0
   27.1455  -19.3731    0.0000 O   0  0
   27.1039  -17.9767    0.0000 C   0  0
   28.2924  -17.2422    0.0000 C   0  0
   25.8735  -17.3145    0.0000 O   0  0
   25.1523  -19.3568    0.0000 C   0  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  1 10  1  1
  1  2  1  0
 10 11  1  0
  1  3  1  0
 11 12  1  0
  2  4  1  0
 11 13  2  0
  3  5  2  0
  1 14  1  6
M  END
> <Source_Id>
C09863
LMPR0102010009

> <Synonyms>
Linalyl acetate
LMPR0102010009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Linalyl acetate

> <Canonical_Smiles>
CC(=CCC[C@@](C)(OC(=O)C)C=C)C

> <MMDid>
6859

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    9.3793   -8.0809    0.0000 C   0  0  1  0  0  0
    8.6372   -8.4258    0.0000 C   0  0  2  0  0  0
    9.4483   -7.2595    0.0000 C   0  0  2  0  0  0
   10.1421   -8.3982    0.0000 C   0  0  1  0  0  0
    8.6613   -7.6775    0.0000 C   0  0
    8.4579   -9.2264    0.0000 N   0  0
    7.9641   -7.9602    0.0000 C   0  0
   10.2490   -7.0767    0.0000 C   0  0
    8.7751   -6.7898    0.0000 C   0  0
   10.6773   -7.7809    0.0000 C   0  0
   10.3042   -9.2333    0.0000 C   0  0
    7.8607   -8.2189    0.0000 C   0  0
    7.6607   -9.0195    0.0000 C   0  0
    8.9690   -9.8754    0.0000 C   0  0
    8.0372   -7.1422    0.0000 C   0  0  1  0  0  0
   11.4642   -7.5526    0.0000 O   0  0
    9.7904   -9.8754    0.0000 C   0  0
    7.3124   -6.7311    0.0000 C   0  0
    9.2208   -8.9708    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  6
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  2  0
 11 17  1  0
 15 18  1  6
  8 10  1  0
  9 15  1  0
 12 13  1  0
 14 17  1  0
  2 19  1  0
M  END
> <Source_Id>
C09864

> <Synonyms>
Fawcettimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fawcettimine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23[C@@]4(O)C1

> <MMDid>
6860

> <Molecular_Formula>
C16H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.188529

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    9.1142   -9.4492    0.0000 C   0  0  2  0  0  0
    9.8010   -9.8367    0.0000 C   0  0
    9.1177   -8.6556    0.0000 C   0  0  1  0  0  0
    8.4275   -9.0473    0.0000 C   0  0
    8.4413   -9.8402    0.0000 N   0  0
   10.4809   -9.4520    0.0000 C   0  0
    9.7906  -10.6228    0.0000 C   0  0
    9.8044   -8.2681    0.0000 C   0  0  2  0  0  0
    8.4413   -8.2647    0.0000 C   0  0
    9.0030   -7.4639    0.0000 C   0  0  1  0  0  0
    7.7544   -9.4492    0.0000 C   0  0
   10.4844   -8.6625    0.0000 C   0  0
   11.1608   -9.8505    0.0000 N   0  0
   10.4706  -11.0249    0.0000 C   0  0
    9.8066   -7.4654    0.0000 C   0  0
    7.7544   -8.6556    0.0000 C   0  0
   11.1539  -10.6366    0.0000 C   0  0
   11.8441   -9.4624    0.0000 C   0  0
   12.5206   -9.8609    0.0000 C   0  0
   11.8406   -8.6728    0.0000 O   0  0
    8.5423   -6.8048    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  1
  9 16  1  0
 13 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  8 12  1  0
 11 16  1  0
 14 17  1  0
 15 10  1  0
 10 21  1  6
M  END
> <Source_Id>
C09865

> <Synonyms>
Flabellidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flabellidine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@]4(C1)NCCC[C@H]24

> <MMDid>
6861

> <Molecular_Formula>
C18H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.220163

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    8.2475  -12.9742    0.0000 C   0  0  2  0  0  0
    8.9302  -13.3617    0.0000 C   0  0
    8.2510  -12.1848    0.0000 C   0  0  1  0  0  0
    7.5650  -12.5764    0.0000 C   0  0
    7.5788  -13.3652    0.0000 N   0  0
    9.6059  -12.9811    0.0000 C   0  0
    8.9198  -14.1436    0.0000 C   0  0
    8.9336  -11.7973    0.0000 C   0  0  2  0  0  0
    7.5788  -11.7939    0.0000 C   0  0
    8.1363  -10.9973    0.0000 C   0  0
    6.8961  -12.9742    0.0000 C   0  0
    9.6094  -12.1917    0.0000 C   0  0
   10.2816  -13.3755    0.0000 N   0  0
    9.5956  -14.5415    0.0000 C   0  0
    8.9358  -10.9987    0.0000 C   0  0
    6.8961  -12.1848    0.0000 C   0  0
   10.2747  -14.1574    0.0000 C   0  0
    7.6756  -10.3423    0.0000 C   0  0
   10.9649  -14.5634    0.0000 O   0  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
  9 16  1  0
 13 17  1  0
  8 12  1  0
 11 16  1  0
 14 17  1  0
 15 10  2  0
 10 18  1  0
  1  2  1  0
 17 19  2  0
M  END
> <Source_Id>
C09866

> <Synonyms>
Huperzine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Huperzine B

> <Canonical_Smiles>
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24

> <MMDid>
6862

> <Molecular_Formula>
C16H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.157563

$$$$

  SciTegic01210910582D

 19 23  0  0  1  0            999 V2000
    8.9956  -11.4721    0.0000 C   0  0  2  0  0  0
    8.9990  -10.7611    0.0000 C   0  0  1  0  0  0
    9.6129  -11.8339    0.0000 C   0  0  1  0  0  0
    8.3858  -11.8305    0.0000 N   0  0
    9.6233  -10.4076    0.0000 C   0  0  2  0  0  0
    8.1004  -10.2167    0.0000 C   0  0
   10.2365  -11.4790    0.0000 C   0  0
    9.6129  -12.5415    0.0000 C   0  0
    7.4906  -11.3680    0.0000 C   0  0
    8.3823  -12.5380    0.0000 C   0  0
    8.9102   -9.6799    0.0000 C   0  0  2  0  0  0
   10.2400  -10.7645    0.0000 C   0  0
    8.1031  -11.3736    0.0000 C   0  0
   10.8504  -11.8374    0.0000 O   0  0
    8.9921  -12.8957    0.0000 C   0  0  2  0  0  0
    9.6268   -9.6742    0.0000 C   0  0
    8.3542  -11.1083    0.0000 C   0  0
    8.4916   -9.0759    0.0000 C   0  0
    8.9877  -13.6290    0.0000 O   0  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  7 12  1  0
  9 13  1  0
 10 15  1  0
  5 16  1  1
 16 11  1  0
  1  2  1  0
  1 17  1  1
 17 11  1  0
  1  3  1  0
 11 18  1  6
  1  4  1  0
  2  5  1  0
 15 19  1  1
  3 13  1  6
M  END
> <Source_Id>
C09867

> <Synonyms>
Inundatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inundatine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC(=O)[C@]34C[C@@H](O)CN5CC3C[C@H]2[C@]45C1

> <MMDid>
6863

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
    0.5276    0.0345    0.0000 C   0  0
   -0.1931   -0.3793    0.0000 C   0  0
    1.1379   -0.5241    0.0000 O   0  0
    0.5276    0.8621    0.0000 C   0  0
   -0.0241   -1.1897    0.0000 C   0  0
   -0.9103    0.0345    0.0000 C   0  0
    0.8000   -1.2828    0.0000 C   0  0
   -0.1897    1.2793    0.0000 C   0  0  1  0  0  0
   -0.5793   -1.8069    0.0000 C   0  0
   -0.9103    0.8621    0.0000 C   0  0
   -0.1897    2.1069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  1
  5  7  2  0
  8 10  1  0
M  END
> <Source_Id>
C09868
LMPR0102090020

> <Synonyms>
Menthofuran
LMPR0102090020

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Menthofuran

> <Canonical_Smiles>
C[C@@H]1CCc2c(C)coc2C1

> <MMDid>
6864

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 34 39  0  0  1  0            999 V2000
   10.3112   -6.8428    0.0000 C   0  0  2  0  0  0
    9.9560   -7.5690    0.0000 C   0  0  2  0  0  0
   11.1201   -6.7842    0.0000 C   0  0  2  0  0  0
    9.9629   -6.1098    0.0000 C   0  0
    9.1643   -7.7552    0.0000 C   0  0
   10.4105   -8.2365    0.0000 C   0  0
   11.5746   -7.4517    0.0000 C   0  0
    9.1712   -5.9270    0.0000 C   0  0  2  0  0  0
    8.5348   -7.2421    0.0000 C   0  0
   11.2159   -8.1855    0.0000 C   0  0  2  0  0  0
    9.7872   -5.3875    0.0000 C   0  0
    8.5383   -6.4366    0.0000 C   0  0
    7.8362   -7.6448    0.0000 N   0  0
   11.6152   -8.8772    0.0000 C   0  0
    7.8397   -6.0305    0.0000 C   0  0
    7.1370   -7.2387    0.0000 C   0  0  1  0  0  0
    7.1370   -6.4332    0.0000 C   0  0
    6.4418   -7.6448    0.0000 C   0  0
    6.4453   -8.4503    0.0000 C   0  0  2  0  0  0
    7.1404   -8.8530    0.0000 C   0  0  1  0  0  0
    5.7398   -8.8530    0.0000 C   0  0
    7.1370   -9.6620    0.0000 C   0  0  2  0  0  0
    7.8431   -8.4503    0.0000 C   0  0
    5.7398   -9.6620    0.0000 C   0  0  1  0  0  0
    7.8362  -10.0681    0.0000 N   0  0
    6.4453  -10.0647    0.0000 C   0  0
    8.5383   -8.8599    0.0000 C   0  0
    5.0371  -10.0612    0.0000 C   0  0
    8.5417   -9.6689    0.0000 C   0  0
    7.8328  -10.8701    0.0000 C   0  0
    8.5314  -11.2694    0.0000 C   0  0
    7.1335  -11.2728    0.0000 O   0  0
   11.4758   -6.0502    0.0000 N   0  0
   12.2357   -5.7494    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  6
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  6
 19 18  1  6
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 22 25  1  0
 22 26  1  6
 23 27  1  0
 24 28  1  1
 25 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  0
  8 11  1  1
  9 12  1  0
 16 17  1  0
 24 26  1  0
 27 29  1  0
  3 33  1  1
 33 11  1  0
  1  2  1  0
 33 34  1  0
M  END
> <Source_Id>
C09869

> <Synonyms>
Lucidine B
 Serratanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lucidine B

> <Canonical_Smiles>
C[C@H]1C[C@H](C[C@@H]2CCC3[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5N(C)C4)CC3=N2)[C@@H]6CCCN([C@@H]6C1)C(=O)C

> <MMDid>
6865

> <Molecular_Formula>
C30H49N3O

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.387562

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   -0.6138   -0.4172    0.0000 C   0  0  1  0  0  0
    0.1034    0.0000    0.0000 C   0  0  1  0  0  0
   -1.3345    0.0000    0.0000 C   0  0
   -0.6103   -1.2448    0.0000 C   0  0
    0.1034    0.8276    0.0000 C   0  0
    0.8172   -0.4172    0.0000 O   0  0
   -1.3345    0.8276    0.0000 C   0  0
   -1.3310   -1.6586    0.0000 C   0  0
    0.1069   -1.6586    0.0000 C   0  0
   -0.6138    1.2414    0.0000 C   0  0  1  0  0  0
    1.5345    0.0034    0.0000 C   0  0
   -0.6103    2.0690    0.0000 C   0  0
    2.2517   -0.4103    0.0000 C   0  0
    1.5310    0.8345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  1  1
 11 13  1  0
 11 14  2  0
  7 10  1  0
M  END
> <Source_Id>
C09870

> <Synonyms>
(-)-Menthyl acetate
 l-Menthyl acetate
 Menthyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Menthyl acetate

> <Canonical_Smiles>
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C

> <MMDid>
6866

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    0.9862    0.2828    0.0000 C   0  0
    0.2759   -0.1345    0.0000 C   0  0
    1.7035   -0.1310    0.0000 C   0  0
    0.9862    1.1103    0.0000 C   0  0
   -0.4414    0.2793    0.0000 C   0  0
    1.7000   -0.9586    0.0000 C   0  0
   -1.1586   -0.1379    0.0000 C   0  0
    2.2862   -1.5483    0.0000 O   0  0
   -1.8759    0.2759    0.0000 C   0  0
   -2.5897   -0.1414    0.0000 C   0  0
   -1.8759    1.1035    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C09871
HMDB05812
LMPR0102010010

> <Synonyms>
Nerol
 (Z)-3,7-dimethylocta-2,6-dien-1-ol
Geraniol
LMPR0102010010

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nerol

> <Canonical_Smiles>
CC(=CCC\C(=C/CO)\C)C

> <MMDid>
6867

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
    0.0828    0.2621    0.0000 C   0  0  1  0  0  0
    0.0793   -0.5241    0.0000 C   0  0  1  0  0  0
    0.7690    0.6552    0.0000 C   0  0  2  0  0  0
   -0.5966    0.6586    0.0000 C   0  0
   -0.5966   -0.9207    0.0000 N   0  0
    0.7621   -0.9241    0.0000 C   0  0
    0.3655    1.3414    0.0000 C   0  0
    1.4483    0.2552    0.0000 C   0  0
   -1.2828    0.2621    0.0000 C   0  0  2  0  0  0
   -1.2828   -0.5241    0.0000 C   0  0
   -0.6034   -1.7069    0.0000 C   0  0
    1.4448   -0.5310    0.0000 C   0  0  1  0  0  0
   -1.0793    1.0276    0.0000 C   0  0
    2.1241   -0.9241    0.0000 C   0  0
   -1.6414    1.5931    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 12 14  1  1
 13 15  2  0
  8 12  1  0
  9 10  1  0
  9 13  1  6
M  END
> <Source_Id>
C09872

> <Synonyms>
Luciduline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luciduline

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3

> <MMDid>
6868

> <Molecular_Formula>
C13H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.162314

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    1.1448    0.0034    0.0000 C   0  0
    0.4276   -0.4138    0.0000 C   0  0
    1.8621   -0.4103    0.0000 C   0  0
    1.1448    0.8310    0.0000 C   0  0
   -0.2828    0.0000    0.0000 C   0  0
    2.5793    0.0069    0.0000 C   0  0
   -1.0000   -0.4172    0.0000 C   0  0
   -1.7172   -0.0034    0.0000 C   0  0
   -2.4345   -0.4207    0.0000 C   0  0
   -1.7207    0.8241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C09873

> <Synonyms>
beta-Ocimene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Ocimene

> <Canonical_Smiles>
CC(=CC\C=C(/C)\C=C)C

> <MMDid>
6869

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.4310    0.0000    0.0000 N   0  0
    0.2828   -0.4103    0.0000 C   0  0  1  0  0  0
   -1.1448   -0.4069    0.0000 C   0  0  2  0  0  0
   -0.4276    0.8310    0.0000 C   0  0  1  0  0  0
    1.0035   -0.0034    0.0000 N   0  0
    0.2828   -1.2345    0.0000 C   0  0
   -1.8621    0.0000    0.0000 C   0  0
   -1.1448   -1.2310    0.0000 C   0  0  1  0  0  0
    0.2931    1.2448    0.0000 C   0  0
   -1.1414    1.2448    0.0000 C   0  0
    1.0103    0.8241    0.0000 C   0  0  2  0  0  0
    1.7138   -0.4207    0.0000 C   0  0
   -0.4310   -1.6483    0.0000 C   0  0
   -1.8621    0.8310    0.0000 C   0  0  1  0  0  0
   -1.8655   -1.6414    0.0000 O   0  0
    1.7276    1.2345    0.0000 C   0  0
    2.4345   -0.0172    0.0000 C   0  0
    1.7069   -1.2483    0.0000 O   0  0
   -2.5828    1.2448    0.0000 C   0  0
    2.4414    0.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  1
 11 16  1  6
 12 17  1  0
 12 18  2  0
 14 19  1  6
 16 20  1  0
  8 13  1  0
  9 11  1  0
 10 14  1  0
 17 20  1  0
M  END
> <Source_Id>
C09874

> <Synonyms>
Lycocernuine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycocernuine

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]4CC[C@@H](O)[C@@H](C1)N24

> <MMDid>
6870

> <Molecular_Formula>
C16H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.199428

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    0.0000   -0.4172    0.0000 C   0  0  1  0  0  0
    0.0000   -1.2448    0.0000 C   0  0
    0.7172    0.0000    0.0000 C   0  0
   -0.7207    0.0000    0.0000 C   0  0
   -0.7172   -1.6586    0.0000 C   0  0
    0.7207   -1.6552    0.0000 C   0  0
    0.7172    0.8310    0.0000 C   0  0
   -0.7207    0.8310    0.0000 C   0  0
    0.0000    1.2414    0.0000 C   0  0
    0.0000    2.0724    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C09875
LMPR0102090021

> <Synonyms>
(R)-(-)-alpha-Phellandrene
LMPR0102090021

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(R)-(-)-alpha-Phellandrene

> <Canonical_Smiles>
CC(C)[C@H]1CC=C(C)C=C1

> <MMDid>
6871

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
    8.8013  -11.5284    0.0000 C   0  0  1  0  0  0
    8.8047  -10.7397    0.0000 C   0  0  1  0  0  0
    9.4770  -11.9159    0.0000 C   0  0
    8.1152  -11.1272    0.0000 C   0  0
    8.1255  -11.9159    0.0000 N   0  0
    9.4839  -10.3480    0.0000 C   0  0  2  0  0  0
    8.1152  -10.3445    0.0000 C   0  0
   10.1596  -11.5284    0.0000 C   0  0
    9.4667  -12.6978    0.0000 C   0  0
    8.6659   -9.5495    0.0000 C   0  0  1  0  0  0
    7.4430  -11.5284    0.0000 C   0  0
   10.1630  -10.7466    0.0000 C   0  0
    9.4638   -9.5495    0.0000 C   0  0
    7.4430  -10.7397    0.0000 C   0  0
   10.8361  -11.9297    0.0000 N   0  0
   10.1431  -13.0957    0.0000 C   0  0
   10.8258  -12.7151    0.0000 C   0  0
    8.2050   -8.8976    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  0
  9 16  2  0
 15 17  2  0
  8 12  1  0
 11 14  1  0
 16 17  1  0
 13 10  1  0
 10 18  1  6
M  END
> <Source_Id>
C09876

> <Synonyms>
Lycodine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycodine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2Cc3ncccc3[C@]4(C1)NCCC[C@H]24

> <MMDid>
6872

> <Molecular_Formula>
C16H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.178298

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   16.3167  -15.9339    0.0000 C   0  0  2  0  0  0
   16.3167  -16.7573    0.0000 C   0  0
   17.0332  -15.5208    0.0000 C   0  0
   15.6036  -15.5208    0.0000 C   0  0
   17.0297  -17.1711    0.0000 C   0  0
   15.6001  -17.1677    0.0000 C   0  0
   17.0332  -14.6940    0.0000 C   0  0
   15.6036  -14.6940    0.0000 C   0  0
   16.3167  -14.2836    0.0000 C   0  0
   16.3167  -13.4568    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  7  9  1  0
  9 10  2  0
  8  9  1  0
M  END
> <Source_Id>
C09877
LMPR0102090022

> <Synonyms>
(+)-beta-Phellandrene
LMPR0102090022

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-beta-Phellandrene

> <Canonical_Smiles>
CC(C)[C@@H]1CCC(=C)C=C1

> <MMDid>
6873

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   11.1486  -10.9918    0.0000 C   0  0  2  0  0  0
   11.1555  -10.1947    0.0000 C   0  0  1  0  0  0
   11.8319  -11.3828    0.0000 C   0  0  1  0  0  0
   10.4652  -11.3828    0.0000 N   0  0
   10.4548  -10.5898    0.0000 C   0  0
   11.8422   -9.8072    0.0000 C   0  0  2  0  0  0
   10.4548   -9.8038    0.0000 C   0  0
   11.8353  -10.5932    0.0000 O   0  0
   12.5255  -10.9953    0.0000 C   0  0  1  0  0  0
   11.8284  -12.1723    0.0000 C   0  0
    9.7826  -10.9918    0.0000 C   0  0
   10.4652  -12.1689    0.0000 C   0  0
   11.0466   -9.0017    0.0000 C   0  0  1  0  0  0
   12.5290  -10.2016    0.0000 C   0  0
   11.8520   -9.0017    0.0000 C   0  0  1  0  0  0
    9.7826  -10.1947    0.0000 C   0  0
   13.2055  -11.3897    0.0000 O   0  0
   11.1486  -12.5674    0.0000 C   0  0
   13.8922  -10.9953    0.0000 C   0  0
   14.5755  -11.3862    0.0000 C   0  0
   13.8888  -10.1982    0.0000 O   0  0
   10.5879   -8.3412    0.0000 C   0  0
   12.4263   -8.4343    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  1
  6 15  1  0
  7 16  1  0
  9 17  1  1
 10 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 14  1  0
 11 16  1  0
 12 18  1  0
 15 13  1  0
 13 22  1  6
  1  2  1  0
 15 23  1  1
M  END
> <Source_Id>
C09878

> <Synonyms>
Lycofawcine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycofawcine

> <Canonical_Smiles>
C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@]3(O)[C@H](C[C@H]4OC(=O)C)[C@@H]1O

> <MMDid>
6874

> <Molecular_Formula>
C18H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.209659

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   12.0466   -8.2911    0.0000 C   0  0  2  0  0  0
   11.2174   -7.9469    0.0000 C   0  0  2  0  0  0
   12.5395   -7.6951    0.0000 C   0  0
   12.5342   -8.9544    0.0000 C   0  0
   12.8297   -8.3293    0.0000 C   0  0
   11.3415   -7.0978    0.0000 C   0  0  2  0  0  0
   10.3991   -8.2262    0.0000 C   0  0
   10.6135   -8.5030    0.0000 C   0  0
   12.1560   -6.9599    0.0000 C   0  0
   13.3643   -7.6917    0.0000 O   0  0
   12.0112   -9.7874    0.0000 N   0  0
   13.1602   -9.0820    0.0000 C   0  0
   10.6891   -6.5764    0.0000 C   0  0
    9.7467   -7.7089    0.0000 C   0  0
   10.1819   -9.0199    0.0000 O   0  0
   10.6135   -9.2820    0.0000 C   0  0
   11.2105   -9.8035    0.0000 C   0  0
   12.7499   -9.7966    0.0000 C   0  0
    9.9090   -6.8840    0.0000 C   0  0  2  0  0  0
    9.3228   -6.2902    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  2  0
 11  4  1  6
  5 12  1  0
  6 13  1  1
  7 14  1  0
  7 15  2  0
  8 16  1  0
 11 17  1  0
 11 18  1  0
 13 19  1  0
 19 20  1  6
  6  9  1  0
 12 18  1  0
 14 19  1  0
 16 17  1  0
M  END
> <Source_Id>
C09879

> <Synonyms>
Lycoflexine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycoflexine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC(=O)[C@@]34CCCN(CCC[C@]23C(=O)C1)C4

> <MMDid>
6875

> <Molecular_Formula>
C17H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.188529

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   12.4924   -9.3698    0.0000 C   0  0
   12.4924  -10.1958    0.0000 C   0  0
   11.7720   -9.7832    0.0000 C   0  0
   11.7789   -8.9572    0.0000 C   0  0
   11.7789  -10.6092    0.0000 C   0  0
   13.3150  -10.1958    0.0000 C   0  0
   13.0699  -10.7803    0.0000 C   0  0
   11.7720   -8.1346    0.0000 C   0  0
   11.0681  -10.1958    0.0000 C   0  0
   11.0498   -9.3656    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4 10  2  0
  4  8  1  0
  5  9  1  0
  5  3  1  0
 10  9  1  0
M  END
> <Source_Id>
C09880
HMDB06525
CPD-8754
CPD-4892
PINENE
LMPR0102120017

> <Synonyms>
alpha-Pinene
(+)-a-Pinene
(+)-alpha-pinene
(-)-alpha-pinene
pinene
LMPR0102120017

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Pinene

> <Canonical_Smiles>
CC1=CCC2CC1C2(C)C

> <MMDid>
6876

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   11.1361  -10.4126    0.0000 C   0  0  2  0  0  0
   11.1430   -9.6280    0.0000 C   0  0
   11.8069  -10.7995    0.0000 C   0  0  1  0  0  0
   10.4611  -10.7995    0.0000 N   0  0
   10.4507  -10.0190    0.0000 C   0  0
   11.8172   -9.2447    0.0000 C   0  0
   10.4507   -9.2413    0.0000 C   0  0
   12.4922  -10.4161    0.0000 C   0  0  1  0  0  0
   11.8034  -11.5764    0.0000 C   0  0
    9.7867  -10.4126    0.0000 C   0  0
   10.4611  -11.5730    0.0000 C   0  0
   11.1133   -8.2517    0.0000 C   0  0
   12.4957   -9.6349    0.0000 C   0  0
   11.9063   -8.2515    0.0000 C   0  0
    9.7867   -9.6280    0.0000 C   0  0
   13.1596  -10.8064    0.0000 O   0  0
   11.1361  -11.9674    0.0000 C   0  0
   10.6588   -7.5995    0.0000 C   0  0
   12.2896   -8.9438    0.0000 O   0  0
   13.0853   -8.9582    0.0000 C   0  0
   12.3083   -7.5655    0.0000 O   0  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
  8 13  1  0
 10 15  1  0
 11 17  1  0
 14 12  1  0
 12 18  1  0
  1  2  1  0
  1  3  1  0
 14 19  1  0
  1  4  1  0
 19 20  1  0
  1  5  1  1
 14 21  2  0
M  END
> <Source_Id>
C09881

> <Synonyms>
Lyconnotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lyconnotine

> <Canonical_Smiles>
COC(=O)C(C)C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O

> <MMDid>
6877

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   16.6258  -14.9156    0.0000 C   0  0
   16.6258  -15.7417    0.0000 C   0  0
   15.9053  -15.3290    0.0000 C   0  0
   15.9122  -14.5030    0.0000 C   0  0
   15.9122  -16.1551    0.0000 C   0  0
   17.4483  -15.7417    0.0000 C   0  0
   17.2033  -16.3262    0.0000 C   0  0
   15.9053  -13.6805    0.0000 C   0  0
   15.2014  -15.7417    0.0000 C   0  0
   15.1831  -14.9115    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4 10  1  0
  4  8  2  0
  5  9  1  0
  5  3  1  0
 10  9  1  0
M  END
> <Source_Id>
C09882
CPD-8755
CPD-4891
CPD-3221
LMPR0102120018

> <Synonyms>
beta-Pinene
(+)-beta-pinene
(-)-beta-pinene
beta-pinene
LMPR0102120018

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Pinene

> <Canonical_Smiles>
CC1(C)C2CCC(=C)C1C2

> <MMDid>
6878

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
   11.1622  -11.6596    0.0000 C   0  0  2  0  0  0
   11.1656  -10.8736    0.0000 C   0  0  1  0  0  0
   11.8421  -12.0505    0.0000 C   0  0  1  0  0  0
   10.4900  -12.0471    0.0000 N   0  0
   11.8525  -10.4867    0.0000 C   0  0  2  0  0  0
   10.4796  -10.4833    0.0000 C   0  0
   12.5281  -11.6624    0.0000 C   0  0
   11.8421  -12.8290    0.0000 C   0  0
    9.8073  -11.6596    0.0000 C   0  0
   10.4865  -12.8255    0.0000 C   0  0
   11.0685   -9.6841    0.0000 C   0  0  2  0  0  0
   12.5316  -10.8770    0.0000 C   0  0
    9.8073  -10.8736    0.0000 C   0  0
   13.2004  -12.0540    0.0000 O   0  0
   11.1587  -13.2207    0.0000 C   0  0
   11.8559   -9.6784    0.0000 C   0  0
   10.4583  -11.2542    0.0000 C   0  0
   10.6125   -9.0217    0.0000 C   0  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  7 12  1  0
  9 13  1  0
 10 15  1  0
  5 16  1  1
 16 11  1  0
  1  2  1  0
  1 17  1  1
 17 11  1  0
  1  3  1  0
 11 18  1  6
  1  4  1  0
M  END
> <Source_Id>
C09883

> <Synonyms>
Lycopodine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycopodine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@H]2[C@]34C1

> <MMDid>
6879

> <Molecular_Formula>
C16H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.193614

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.6310   -0.0310    0.0000 C   0  0
   -0.8276    0.6966    0.0000 C   0  0
   -0.7862   -0.7897    0.0000 C   0  0
    0.7897    0.0103    0.0000 C   0  0
   -0.2690   -0.4172    0.0000 C   0  0
   -0.8310    1.4448    0.0000 C   0  0
   -1.5517    0.8966    0.0000 C   0  0
    0.9793   -0.7138    0.0000 C   0  0
    1.2414    0.6034    0.0000 C   0  0
    0.4552   -0.3828    0.0000 C   0  0
    1.4276   -1.3138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  8 11  2  0
  3  5  1  0
  8 10  1  0
M  END
> <Source_Id>
C09884
LMPR0102090023

> <Synonyms>
Pinocarvone
LMPR0102090023

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pinocarvone

> <Canonical_Smiles>
CC1(C)C2CC1C(=C)C(=O)C2

> <MMDid>
6880

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   16.0310  -15.2085    0.0000 C   0  0  1  0  0  0
   15.3180  -14.7954    0.0000 C   0  0
   16.7517  -14.7954    0.0000 C   0  0
   16.0276  -16.0319    0.0000 C   0  0
   15.3180  -13.9685    0.0000 C   0  0
   14.6048  -15.2051    0.0000 O   0  0
   16.7517  -13.9685    0.0000 C   0  0
   16.7483  -16.4457    0.0000 C   0  0
   15.3145  -16.4422    0.0000 C   0  0
   16.0310  -13.5582    0.0000 C   0  0
   16.0276  -12.7314    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
 10 11  1  0
  7 10  1  0
M  END
> <Source_Id>
C09885
LMPR0102090024

> <Synonyms>
(+)-Piperitone
 d-Piperitone
LMPR0102090024

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Piperitone

> <Canonical_Smiles>
CC(C)[C@@H]1CCC(=CC1=O)C

> <MMDid>
6881

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    7.8125   -9.6455    0.0000 C   0  0  1  0  0  0
    8.4912  -10.1351    0.0000 C   0  0  1  0  0  0
    8.0709   -8.8515    0.0000 C   0  0  2  0  0  0
    7.1406  -10.1402    0.0000 C   0  0
    7.0006   -9.8135    0.0000 C   0  0
    8.2319  -10.9302    0.0000 C   0  0  2  0  0  0
    9.1697   -9.6426    0.0000 C   0  0  2  0  0  0
    8.9082   -8.8482    0.0000 C   0  0
    7.5205   -8.2288    0.0000 C   0  0
    7.3968  -10.9269    0.0000 C   0  0  1  0  0  0
    6.4416   -9.1970    0.0000 C   0  0
    6.7345  -10.5977    0.0000 O   0  0
    8.6481  -11.6523    0.0000 C   0  0
    9.9519   -9.9021    0.0000 O   0  0
    6.7041   -8.4030    0.0000 C   0  0
    6.9845  -11.6482    0.0000 C   0  0
    8.2285  -12.3683    0.0000 C   0  0
    6.1474   -7.7760    0.0000 C   0  0
    7.3967  -12.3662    0.0000 N   0  0
    6.9330  -13.0557    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
 10  4  1  1
  5 11  1  0
  5 12  2  0
  6 13  1  1
  7 14  1  6
  9 15  1  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 19 20  1  0
  6 10  1  0
  7  8  1  0
 11 15  2  0
 17 19  1  0
M  END
> <Source_Id>
C09886

> <Synonyms>
Magellanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magellanine

> <Canonical_Smiles>
CN1CC[C@H]2[C@@H](C1)C[C@]34[C@H](C[C@H](O)[C@H]23)CC(=CC4=O)C

> <MMDid>
6882

> <Molecular_Formula>
C17H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.188529

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   16.3290  -14.8342    0.0000 C   0  0  1  0  0  0
   15.6125  -14.4204    0.0000 C   0  0
   17.0421  -14.4204    0.0000 C   0  0  1  0  0  0
   16.3290  -15.6577    0.0000 C   0  0
   15.6125  -13.5970    0.0000 C   0  0  2  0  0  0
   14.8995  -14.8342    0.0000 C   0  0
   17.0421  -13.5970    0.0000 C   0  0
   17.7552  -14.8342    0.0000 O   0  0
   15.6159  -16.0707    0.0000 C   0  0
   17.0456  -16.0707    0.0000 C   0  0
   16.3290  -13.1839    0.0000 C   0  0
   14.8995  -13.1839    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 11  2  0
M  END
> <Source_Id>
C09887

> <Synonyms>
Piquerol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piquerol A

> <Canonical_Smiles>
CC(=C)[C@@H]1[C@H](O)C=C[C@H](O)C1=C

> <MMDid>
6883

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   -0.3655   -0.1138    0.0000 C   0  0  2  0  0  0
    0.3862   -0.4069    0.0000 C   0  0  1  0  0  0
   -0.3621    0.7000    0.0000 C   0  0  2  0  0  0
   -1.0586   -0.5138    0.0000 C   0  0
   -1.0759    0.2966    0.0000 C   0  0
    0.8931    0.2862    0.0000 C   0  0  2  0  0  0
    0.6310   -1.1724    0.0000 C   0  0
    0.4138    0.9483    0.0000 C   0  0  1  0  0  0
   -1.0621    1.1069    0.0000 C   0  0
   -1.1793   -1.3138    0.0000 N   0  0
   -1.7793   -0.1069    0.0000 C   0  0
   -2.0000   -0.4966    0.0000 C   0  0
    1.6724    0.5310    0.0000 C   0  0  1  0  0  0
    0.1793   -1.8414    0.0000 C   0  0
    0.8966    1.6103    0.0000 O   0  0
   -1.7690    0.7000    0.0000 C   0  0  2  0  0  0
   -1.9966   -1.3069    0.0000 C   0  0
   -0.6276   -1.9069    0.0000 C   0  0
    1.6793    1.3517    0.0000 C   0  0
    2.0759   -0.1690    0.0000 C   0  0  1  0  0  0
   -2.4759    1.1069    0.0000 C   0  0
    2.3759    1.7586    0.0000 O   0  0
    2.8828   -0.1690    0.0000 C   0  0
    1.6655   -0.8690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  6
  9 16  1  0
 10 17  1  0
 10 18  1  0
 13 19  1  1
 13 20  1  0
 16 21  1  6
 19 22  2  0
 20 23  1  0
 20 24  1  1
  6  8  1  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
 15 19  1  0
M  END
> <Source_Id>
C09888

> <Synonyms>
Megastachine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Megastachine

> <Canonical_Smiles>
C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]3C[C@@H](C)C=C4N5CCC[C@H]2[C@]34CCC5

> <MMDid>
6884

> <Molecular_Formula>
C20H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.214744

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    8.2984  -15.5651    0.0000 C   0  0  2  0  0  0
    8.9776  -15.9560    0.0000 C   0  0
    8.3018  -14.7755    0.0000 C   0  0  1  0  0  0
    7.6055  -15.1707    0.0000 C   0  0
    7.6158  -15.9595    0.0000 N   0  0
    9.6637  -15.5720    0.0000 C   0  0
    8.9672  -16.7414    0.0000 C   0  0
    8.9845  -14.3846    0.0000 C   0  0  2  0  0  0
    7.6055  -14.3811    0.0000 C   0  0
    8.1596  -13.5867    0.0000 C   0  0  1  0  0  0
    6.9366  -15.5651    0.0000 C   0  0
    7.6124  -16.7448    0.0000 C   0  0
    9.6671  -14.7790    0.0000 C   0  0
   10.3393  -15.9767    0.0000 N   0  0
    9.6430  -17.1427    0.0000 C   0  0
    8.9609  -13.5867    0.0000 C   0  0
    6.9366  -14.7755    0.0000 C   0  0
   10.3290  -16.7621    0.0000 C   0  0
   11.0116  -17.1496    0.0000 O   0  0
    7.6948  -12.9347    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 14 18  1  0
 18 19  2  0
  8 13  1  0
 11 17  1  0
 15 18  1  0
 16 10  1  0
 10 20  1  6
M  END
> <Source_Id>
C09889

> <Synonyms>
alpha-Obscurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Obscurine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C

> <MMDid>
6885

> <Molecular_Formula>
C17H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.204513

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   10.8818  -10.8984    0.0000 C   0  0  2  0  0  0
   11.5609  -11.2893    0.0000 C   0  0
   10.8852  -10.1089    0.0000 C   0  0  1  0  0  0
   10.1888  -10.5040    0.0000 C   0  0
   10.1991  -11.2928    0.0000 N   0  0
   12.2470  -10.9053    0.0000 C   0  0
   11.5505  -12.0747    0.0000 C   0  0
   11.5678   -9.7180    0.0000 C   0  0  2  0  0  0
   10.1888   -9.7145    0.0000 C   0  0
   10.7638   -8.9201    0.0000 C   0  0  1  0  0  0
    9.5199  -10.8984    0.0000 C   0  0
   10.1957  -12.0781    0.0000 C   0  0
   12.2504  -10.1124    0.0000 C   0  0
   12.9227  -11.3100    0.0000 N   0  0
   12.2263  -12.4760    0.0000 C   0  0
   11.5651   -8.9201    0.0000 C   0  0
    9.5199  -10.1089    0.0000 C   0  0
   12.9124  -12.0954    0.0000 C   0  0
   13.5949  -12.4829    0.0000 O   0  0
   10.3028   -8.2653    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 14 18  1  0
 18 19  2  0
  8 13  1  0
 11 17  1  0
 15 18  1  0
 16 10  1  0
 10 20  1  6
M  END
> <Source_Id>
C09890

> <Synonyms>
beta-Obscurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Obscurine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C

> <MMDid>
6886

> <Molecular_Formula>
C17H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.188863

$$$$

  SciTegic01210910582D

 35 40  0  0  1  0            999 V2000
   10.6029   -5.8845    0.0000 C   0  0  2  0  0  0
   10.2477   -6.6107    0.0000 C   0  0  2  0  0  0
   11.4117   -5.8259    0.0000 C   0  0  2  0  0  0
   10.2546   -5.1514    0.0000 C   0  0
    9.4560   -6.7969    0.0000 C   0  0
   10.7022   -7.2781    0.0000 C   0  0
   11.8663   -6.4934    0.0000 C   0  0
    9.4629   -4.9686    0.0000 C   0  0  2  0  0  0
    8.8264   -6.2837    0.0000 C   0  0
   11.5076   -7.2272    0.0000 C   0  0  2  0  0  0
   10.0789   -4.4292    0.0000 C   0  0
    8.8299   -5.4783    0.0000 C   0  0  2  0  0  0
    8.1279   -6.6865    0.0000 N   0  0
   11.9069   -7.9189    0.0000 C   0  0
    8.1314   -5.0721    0.0000 C   0  0
    7.4286   -6.2803    0.0000 C   0  0  1  0  0  0
    7.4286   -5.4749    0.0000 C   0  0
    6.7335   -6.6865    0.0000 C   0  0
    6.7370   -7.4919    0.0000 C   0  0  2  0  0  0
    7.4320   -7.8947    0.0000 C   0  0  1  0  0  0
    6.0315   -7.8947    0.0000 C   0  0
    7.4286   -8.7036    0.0000 C   0  0  2  0  0  0
    8.1348   -7.4919    0.0000 C   0  0
    6.0315   -8.7036    0.0000 C   0  0  1  0  0  0
    8.1279   -9.1098    0.0000 N   0  0
    6.7370   -9.1064    0.0000 C   0  0
    8.8299   -7.9016    0.0000 C   0  0
    5.3288   -9.1029    0.0000 C   0  0
    8.8333   -8.7105    0.0000 C   0  0
    8.1245   -9.9117    0.0000 C   0  0
    8.8230  -10.3111    0.0000 C   0  0
    7.4251  -10.3145    0.0000 O   0  0
    8.8230   -4.6659    0.0000 O   0  0
   11.7675   -5.0919    0.0000 N   0  0
   12.5273   -4.7910    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  6
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  6
 19 18  1  6
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 22 25  1  0
 22 26  1  6
 23 27  1  0
 24 28  1  1
 25 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  0
  8 11  1  1
  9 12  1  0
 16 17  1  0
 24 26  1  0
 27 29  1  0
 12 33  1  1
  3 34  1  1
 34 11  1  0
  1  2  1  0
 34 35  1  0
M  END
> <Source_Id>
C09891

> <Synonyms>
Oxolucidine B
 Serratanine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxolucidine B

> <Canonical_Smiles>
C[C@H]1C[C@H](C[C@@H]2CC[C@]3(O)[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5N(C)C4)CC3=N2)[C@@H]6CCCN([C@@H]6C1)C(=O)C

> <MMDid>
6887

> <Molecular_Formula>
C30H49N3O2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.382477

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   -0.1621   -0.0448    0.0000 C   0  0  2  0  0  0
   -0.8793   -0.4586    0.0000 C   0  0  2  0  0  0
   -0.1586    0.7862    0.0000 C   0  0
    0.5586   -0.4586    0.0000 C   0  0
   -0.8759   -1.2897    0.0000 C   0  0  1  0  0  0
   -1.6000   -0.0483    0.0000 C   0  0
    0.5586    1.1966    0.0000 C   0  0  2  0  0  0
    0.5586   -1.2897    0.0000 C   0  0  2  0  0  0
   -0.1621   -1.7035    0.0000 C   0  0
   -1.5931   -1.7035    0.0000 N   0  0
   -2.3172   -0.4655    0.0000 C   0  0
    0.5586    2.0241    0.0000 C   0  0
    1.2759    0.7862    0.0000 N   0  0
    1.2793   -1.6965    0.0000 C   0  0
   -2.3103   -1.2966    0.0000 C   0  0
    1.2759    2.4414    0.0000 C   0  0
    1.9931    1.1966    0.0000 C   0  0
    1.9931    2.0241    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  5  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  1
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
  8  9  1  0
 11 15  1  0
 17 18  1  0
M  END
> <Source_Id>
C09892

> <Synonyms>
Phlegmarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phlegmarine

> <Canonical_Smiles>
C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]3CCCN[C@@H]3C1

> <MMDid>
6888

> <Molecular_Formula>
C16H30N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.240898

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    4.9482  -12.6585    0.0000 C   0  0
    5.6612  -12.2454    0.0000 C   0  0
    4.2316  -12.2454    0.0000 C   0  0
    4.9516  -13.4819    0.0000 C   0  0
    5.6612  -11.4185    0.0000 C   0  0
    6.3743  -12.6551    0.0000 O   0  0
    4.2316  -11.4185    0.0000 C   0  0
    4.2350  -13.8957    0.0000 C   0  0
    5.6647  -13.8922    0.0000 C   0  0
    4.9482  -11.0082    0.0000 C   0  0  1  0  0  0
    4.9516  -10.1814    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  1
  7 10  1  0
M  END
> <Source_Id>
C09893
LMPR0102090025

> <Synonyms>
Pulegone
 (+)-Pulegone
LMPR0102090025

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pulegone

> <Canonical_Smiles>
C[C@@H]1CCC(=C(C)C)C(=O)C1

> <MMDid>
6889

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   22.5359  -20.1925    0.0000 C   0  0  2  0  0  0
   23.9402  -20.1808    0.0000 C   0  0  2  0  0  0
   23.2321  -18.9638    0.0000 C   0  0
   21.3247  -19.4903    0.0000 C   0  0
   25.1514  -19.4846    0.0000 C   0  0
   22.5242  -17.7526    0.0000 C   0  0
   23.9285  -17.7526    0.0000 C   0  0
   20.1135  -20.1867    0.0000 C   0  0
   26.3566  -20.1808    0.0000 O   0  0
   25.1514  -18.0803    0.0000 O   0  0
   20.1077  -21.5910    0.0000 C   0  0
   18.9082  -19.4903    0.0000 C   0  0
   27.5738  -19.4846    0.0000 C   0  0  2  0  0  0
   28.9721  -19.4846    0.0000 C   0  0
   27.1407  -18.1505    0.0000 C   0  0
   29.4109  -18.1505    0.0000 C   0  0
   29.7971  -20.6138    0.0000 C   0  0
   28.2757  -17.3255    0.0000 C   0  0
   30.6163  -17.4484    0.0000 C   0  0
   28.2757  -15.9270    0.0000 O   0  0
   31.8216  -18.1446    0.0000 C   0  0
   33.0328  -17.4484    0.0000 C   0  0
   17.6955  -20.1847    0.0000 O   0  0
   16.4865  -19.4847    0.0000 C   0  0
   18.9110  -18.0904    0.0000 O   0  0
   33.0353  -16.0485    0.0000 C   0  0
   34.2489  -15.3508    0.0000 C   0  0
  2  5  1  6
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  8 11  1  0
  8 12  1  0
 13  9  1  1
 13 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
  2  3  1  0
 16 18  1  0
 12 23  1  0
  1  2  1  0
 23 24  1  0
  1  3  1  0
 12 25  2  0
  1  4  1  1
 22 26  1  0
 26 27  2  0
M  END
> <Source_Id>
C09894

> <Synonyms>
Pyrethrin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrethrin II

> <Canonical_Smiles>
COC(=O)\C(=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C)\C

> <MMDid>
6890

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   10.6734  -14.0651    0.0000 C   0  0  2  0  0  0
   11.3526  -14.4560    0.0000 C   0  0
   10.6768  -13.2755    0.0000 C   0  0  2  0  0  0
    9.9805  -13.6707    0.0000 C   0  0
    9.9908  -14.4595    0.0000 N   0  0
   12.0387  -14.0720    0.0000 C   0  0
   11.3422  -15.2414    0.0000 C   0  0
   11.3595  -12.8846    0.0000 C   0  0  2  0  0  0
    9.9805  -12.8811    0.0000 C   0  0
   10.5305  -12.0867    0.0000 C   0  0  1  0  0  0
    9.3116  -14.0651    0.0000 C   0  0
    9.9874  -15.2448    0.0000 C   0  0
   12.0421  -13.2790    0.0000 C   0  0
   12.7143  -14.4767    0.0000 N   0  0
   12.0180  -15.6427    0.0000 C   0  0
   11.3318  -12.0867    0.0000 C   0  0
    9.3116  -13.2755    0.0000 C   0  0
   12.7040  -15.2621    0.0000 C   0  0
   13.3866  -15.6496    0.0000 O   0  0
   10.0649  -11.4352    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  1  0
 14 18  1  0
 18 19  2  0
  8 13  1  0
 11 17  1  0
 15 18  1  0
 16 10  1  0
 10 20  1  6
M  END
> <Source_Id>
C09895

> <Synonyms>
Sauroxine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sauroxine

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@H]2CCCN4C

> <MMDid>
6891

> <Molecular_Formula>
C17H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.204513

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
    0.5345    0.7276    0.0000 C   0  0  2  0  0  0
   -0.1793    1.1379    0.0000 C   0  0  1  0  0  0
    0.5345    1.5552    0.0000 O   0  0
    0.5379   -0.1034    0.0000 C   0  0
   -0.8966    0.7276    0.0000 C   0  0
   -0.1862    1.9690    0.0000 C   0  0
   -0.1793   -0.5207    0.0000 C   0  0
    1.2586   -0.5172    0.0000 O   0  0
   -0.8966   -0.1034    0.0000 C   0  0
   -0.1759   -1.3483    0.0000 C   0  0
   -0.8931   -1.7621    0.0000 C   0  0
    0.5414   -1.7621    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  4  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  7  9  1  0
M  END
> <Source_Id>
C09896

> <Synonyms>
Rotundifolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rotundifolone

> <Canonical_Smiles>
CC(=C1CC[C@]2(C)O[C@@H]2C1=O)C

> <MMDid>
6892

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    8.1818   -9.6818    0.0000 C   0  0  2  0  0  0
    8.8526  -10.0685    0.0000 C   0  0
    8.1852   -8.9005    0.0000 C   0  0
    7.4971   -9.2874    0.0000 C   0  0
    7.5033  -10.0720    0.0000 N   0  0
    9.5345   -9.6845    0.0000 C   0  0
    8.8422  -10.8456    0.0000 C   0  0
    8.8595   -8.5138    0.0000 C   0  0  2  0  0  0
    7.4971   -8.5103    0.0000 C   0  0
    8.0638   -7.7242    0.0000 C   0  0
    9.5379   -8.9040    0.0000 C   0  0
   10.2018  -10.0892    0.0000 N   0  0
    9.5138  -11.2427    0.0000 C   0  0
    8.8568   -7.7242    0.0000 C   0  0
    6.8324   -8.9005    0.0000 C   0  0
   10.1915  -10.8663    0.0000 C   0  0
   10.8699  -11.2496    0.0000 O   0  0
    7.6070   -7.0736    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  1
  9 15  1  0
 12 16  1  0
 16 17  2  0
  8 11  1  0
 13 16  1  0
 14 10  1  0
 10 18  1  0
M  END
> <Source_Id>
C09897

> <Synonyms>
Selagine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Selagine

> <Canonical_Smiles>
C\C=C/1\[C@H]2CC(=C[C@]1(N)C3=C(C2)NC(=O)C=C3)C

> <MMDid>
6893

> <Molecular_Formula>
C15H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.141913

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000   -0.4172    0.0000 C   0  0
    0.0000   -1.2448    0.0000 C   0  0
   -0.7207    0.0000    0.0000 C   0  0
    0.7172    0.0000    0.0000 C   0  0
   -0.7172   -1.6586    0.0000 C   0  0
    0.7207   -1.6552    0.0000 C   0  0
   -0.7207    0.8310    0.0000 C   0  0
    0.7172    0.8310    0.0000 C   0  0
    0.0000    1.2414    0.0000 C   0  0
    0.0000    2.0724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
M  END
> <Source_Id>
C09898
CPD-8735
LMPR0102090026

> <Synonyms>
alpha-Terpinene
alpha-terpinene
LMPR0102090026

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Terpinene

> <Canonical_Smiles>
CC(C)C1=CC=C(C)CC1

> <MMDid>
6894

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    5.0012  -11.9197    0.0000 C   0  0  2  0  0  0
    5.0012  -12.7473    0.0000 C   0  0  1  0  0  0
    5.7874  -11.6680    0.0000 C   0  0  1  0  0  0
    4.3908  -11.3645    0.0000 C   0  0  2  0  0  0
    4.2874  -11.5094    0.0000 C   0  0
    4.2908  -13.1645    0.0000 N   0  0
    5.7874  -12.9990    0.0000 C   0  0
    5.6184  -13.2956    0.0000 C   0  0
    5.9598  -10.8611    0.0000 C   0  0  2  0  0  0
    6.2701  -12.3370    0.0000 C   0  0
    4.5633  -10.5611    0.0000 C   0  0
    3.5564  -11.3611    0.0000 O   0  0
    3.5667  -11.9197    0.0000 C   0  0
    3.5667  -12.7508    0.0000 C   0  0
    4.4633  -13.9714    0.0000 C   0  0
    5.9977  -13.7990    0.0000 O   0  0
    5.2839  -14.0508    0.0000 C   0  0
    5.3460  -10.3094    0.0000 C   0  0  2  0  0  0
    6.7564  -10.6439    0.0000 O   0  0
    6.1460  -10.0921    0.0000 C   0  0
    4.7564   -9.7163    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  6
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  1  0
  4 12  1  1
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  2  0
  8 17  1  0
  9 18  1  0
  9 19  1  6
 18 20  1  6
 18 21  1  1
  7 10  1  0
 11 18  1  0
 13 14  1  0
 15 17  1  0
M  END
> <Source_Id>
C09899

> <Synonyms>
Serratanidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Serratanidine

> <Canonical_Smiles>
C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3[C@H]1O

> <MMDid>
6895

> <Molecular_Formula>
C16H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.178359

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.0000   -0.4172    0.0000 C   0  0
    0.0000   -1.2448    0.0000 C   0  0
    0.7172    0.0000    0.0000 C   0  0
   -0.7207    0.0000    0.0000 C   0  0
   -0.7172   -1.6586    0.0000 C   0  0
    0.7207   -1.6552    0.0000 C   0  0
    0.7172    0.8310    0.0000 C   0  0
   -0.7207    0.8310    0.0000 C   0  0
    0.0000    1.2414    0.0000 C   0  0
    0.0000    2.0724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C09900
HMDB05806
CPD-8736
LMPR0102090027

> <Synonyms>
gamma-Terpinene
Gamma-terpinene
gamma-terpinene
LMPR0102090027

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
gamma-Terpinene

> <Canonical_Smiles>
CC(C)C1=CCC(=CC1)C

> <MMDid>
6896

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    5.2332  -12.7484    0.0000 C   0  0  1  0  0  0
    5.2332  -11.9208    0.0000 C   0  0  2  0  0  0
    4.5194  -13.1656    0.0000 N   0  0
    6.0159  -13.0001    0.0000 C   0  0
    5.8470  -13.2967    0.0000 C   0  0
    6.0159  -11.6691    0.0000 C   0  0  2  0  0  0
    4.6194  -11.3656    0.0000 C   0  0  2  0  0  0
    4.5159  -11.5105    0.0000 C   0  0
    4.6953  -13.9725    0.0000 C   0  0
    3.7953  -12.7518    0.0000 C   0  0
    6.5056  -12.3380    0.0000 C   0  0
    6.2297  -13.8001    0.0000 O   0  0
    5.5159  -14.0518    0.0000 C   0  0
    6.1884  -10.8622    0.0000 C   0  0
    4.7953  -10.5622    0.0000 C   0  0
    3.7884  -11.3622    0.0000 O   0  0
    3.7953  -11.9208    0.0000 C   0  0
    5.5815  -10.3105    0.0000 C   0  0  2  0  0  0
    6.3746  -10.0932    0.0000 C   0  0
    4.9884   -9.7174    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  1
  8 17  1  0
 14 18  1  0
 18 19  1  6
 18 20  1  1
  6 11  1  0
  9 13  1  0
 10 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C09901

> <Synonyms>
Serratine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Serratine

> <Canonical_Smiles>
C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3C1

> <MMDid>
6897

> <Molecular_Formula>
C16H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.183444

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.0000   -1.0552    0.0000 C   0  0
    0.0000   -0.2241    0.0000 C   0  0  2  0  0  0
   -0.7172   -1.4724    0.0000 C   0  0
    0.7207   -1.4690    0.0000 C   0  0
   -0.0034   -1.8793    0.0000 O   0  0
   -0.7207    0.1862    0.0000 C   0  0
    0.7172    0.1862    0.0000 C   0  0
   -0.7207    1.0172    0.0000 C   0  0
    0.7172    1.0172    0.0000 C   0  0
    0.0000    1.4345    0.0000 C   0  0
    0.0000    2.2621    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 10  2  0
M  END
> <Source_Id>
C09902
HMDB04043
LMPR0102090028

> <Synonyms>
(R)-(+)-alpha-Terpineol
Alpha-Terpineol
LMPR0102090028

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-(+)-alpha-Terpineol

> <Canonical_Smiles>
CC1=CC[C@@H](CC1)C(C)(C)O

> <MMDid>
6898

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 35 40  0  0  1  0            999 V2000
   12.5960   -7.3850    0.0000 N   0  0
   13.2849   -6.2072    0.0000 C   0  0
   14.6456   -6.1969    0.0000 C   0  0
   11.9105   -6.9927    0.0000 C   0  0  1  0  0  0
   12.5960   -5.8038    0.0000 C   0  0
   13.9669   -5.8003    0.0000 O   0  0
   16.0483   -7.0858    0.0000 N   0  0
   11.2242   -7.3850    0.0000 C   0  0
   11.9139   -6.2038    0.0000 C   0  0
   16.8406   -7.0858    0.0000 C   0  0
   11.2277   -8.1775    0.0000 C   0  0  2  0  0  0
   11.9139   -8.5706    0.0000 C   0  0  2  0  0  0
   10.5422   -8.5706    0.0000 C   0  0
   11.9105   -9.3664    0.0000 C   0  0  1  0  0  0
   12.6029   -8.1775    0.0000 C   0  0
   10.5422   -9.3664    0.0000 C   0  0  1  0  0  0
   12.5960   -9.7622    0.0000 N   0  0
   11.2277   -9.7587    0.0000 C   0  0
   13.2884   -8.5775    0.0000 C   0  0
    9.8533   -9.7553    0.0000 C   0  0
   13.2849   -9.3733    0.0000 C   0  0
   12.5891  -10.5477    0.0000 C   0  0
   13.2780  -10.9443    0.0000 C   0  0
   11.9070  -10.9477    0.0000 O   0  0
   13.9896   -6.5772    0.0000 C   0  0  2  0  0  0
   13.2780   -6.9927    0.0000 C   0  0  2  0  0  0
   13.2799   -7.8162    0.0000 C   0  0
   14.7031   -6.9894    0.0000 C   0  0
   14.7051   -7.8128    0.0000 C   0  0  2  0  0  0
   13.9956   -8.2206    0.0000 C   0  0  1  0  0  0
   13.9956   -9.0404    0.0000 C   0  0
   14.7050   -9.4525    0.0000 C   0  0  2  0  0  0
   15.4144   -9.0405    0.0000 C   0  0
   15.4145   -8.2207    0.0000 C   0  0  2  0  0  0
   14.7049  -10.2733    0.0000 C   0  0
 11 13  1  0
 12 14  1  0
 12 15  1  1
 13 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  1  1
 17 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
  5  9  1  0
 16 18  1  0
 19 21  1  0
 26  1  1  6
 26  2  1  1
 25  3  1  1
 25 26  1  0
 26 27  1  0
 30 27  1  1
 29 28  1  1
 28 25  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  1
  4  9  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 34  7  1  1
  7 10  1  0
 11  8  1  6
 11 12  1  0
 32 35  1  6
M  END
> <Source_Id>
C09903

> <Synonyms>
Spirolucidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spirolucidine

> <Canonical_Smiles>
C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@@]3(C[C@@H]4C[C@@H](C)C[C@H]5[C@@H]4C[C@@H]3CN5C)N2)[C@H]6CCCN([C@H]6C1)C(=O)C

> <MMDid>
6899

> <Molecular_Formula>
C30H49N3O2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.382477

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   31.2170  -16.6548    0.0000 C   0  0
   30.3754  -15.5458    0.0000 C   0  0
   30.7104  -14.1898    0.0000 C   0  0
   31.9707  -13.6120    0.0000 C   0  0
   32.6220  -16.6800    0.0000 C   0  0
   33.2236  -14.2339    0.0000 C   0  0
   33.5099  -15.6019    0.0000 C   0  0
   31.9923  -12.2379    0.0000 O   0  0
   30.4979  -17.8501    0.0000 C   0  0
   31.1737  -19.0705    0.0000 C   0  0
   29.0744  -17.8244    0.0000 C   0  0
   29.6025  -13.2725    0.0000 O   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  2  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  4  8  2  0
  1  9  1  0
  9 10  1  0
  9 11  1  0
  3 12  1  0
M  END
> <Source_Id>
C09904

> <Synonyms>
beta-Thujaplicin
 Hinokitiol
 4-Isopropyltropolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Thujaplicin

> <Canonical_Smiles>
CC(C)C1=CC=CC(=O)C(=C1)O

> <MMDid>
6900

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.0000   -0.7103    0.0000 C   0  0
   -0.7483   -0.3483    0.0000 C   0  0
    0.7483   -0.3517    0.0000 C   0  0
    0.0000   -1.5379    0.0000 C   0  0
   -0.9310    0.4621    0.0000 C   0  0
    0.9310    0.4586    0.0000 C   0  0
   -0.7172   -1.9517    0.0000 C   0  0
    0.7207   -1.9517    0.0000 C   0  0
   -0.4138    1.1103    0.0000 C   0  0
    0.4103    1.1069    0.0000 C   0  0
   -0.7724    1.8552    0.0000 O   0  0
    0.7724    1.8517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
 10 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C09905

> <Synonyms>
gamma-Thujaplicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Thujaplicin

> <Canonical_Smiles>
CC(C)C1=CC=C(O)C(=O)C=C1

> <MMDid>
6901

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   -0.1172   -0.3310    0.0000 C   0  0  1  0  0  0
   -0.6207    0.3241    0.0000 C   0  0  2  0  0  0
   -0.9345   -0.4448    0.0000 C   0  0
    0.6621   -0.0621    0.0000 C   0  0
   -0.1241   -1.1586    0.0000 C   0  0
   -0.1448    1.0035    0.0000 C   0  0  2  0  0  0
    0.6448    0.7621    0.0000 C   0  0
   -0.8414   -1.5655    0.0000 C   0  0
    0.5862   -1.5759    0.0000 C   0  0
   -0.4138    1.7828    0.0000 C   0  0
    1.3035    1.2621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  1
  7 11  2  0
  2  3  1  6
  6  7  1  0
M  END
> <Source_Id>
C09906
LMPR0102120019

> <Synonyms>
Thujone
LMPR0102120019

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Thujone

> <Canonical_Smiles>
CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2

> <MMDid>
6902

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.0517    0.2069    0.0000 C   0  0
    0.0483   -0.6207    0.0000 C   0  0
    0.7724    0.6207    0.0000 C   0  0
   -0.6655    0.6241    0.0000 C   0  0
   -0.6655   -1.0345    0.0000 C   0  0  3  0  0  0
    0.7655   -1.0379    0.0000 C   0  0
    1.4897    0.2000    0.0000 C   0  0
    0.7690    1.4483    0.0000 O   0  0
   -1.3828    0.2069    0.0000 C   0  0
   -1.3828   -0.6207    0.0000 N   0  0
   -0.6724   -1.8621    0.0000 C   0  0
    1.4862   -0.6276    0.0000 N   0  0
    1.4862    1.8655    0.0000 C   0  0
   -2.1000    0.6241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  4
  6 12  2  0
  8 13  1  0
  9 14  2  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C09907

> <Synonyms>
Acanthicifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acanthicifoline

> <Canonical_Smiles>
COc1cncc2C(C)NC(=O)Cc12

> <MMDid>
6903

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   24.3488  -18.9804    0.0000 C   0  0
   25.5597  -18.2760    0.0000 C   0  0
   23.1320  -18.2760    0.0000 C   0  0
   24.3546  -20.3777    0.0000 C   0  0
   25.5597  -16.8728    0.0000 C   0  0
   26.7649  -18.9747    0.0000 O   0  0
   23.1320  -16.8728    0.0000 C   0  0
   23.1378  -21.0763    0.0000 C   0  0
   25.5656  -21.0704    0.0000 C   0  0
   24.3488  -16.1801    0.0000 C   0  0
   24.3546  -14.7771    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
  7 10  2  0
M  END
> <Source_Id>
C09908
HMDB01878
LMPR0102090029
D01039
DB02513

> <Synonyms>
Thymol
Thymol
LMPR0102090029
Thymol (JP15/NF)
 Thymol (TN)
5-Methyl-2-(1-Methylethyl)Phenol

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
Thymol

> <Canonical_Smiles>
CC(C)c1ccc(C)cc1O

> <MMDid>
6904

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.6103   -0.4172    0.0000 C   0  0
    0.1034    0.0000    0.0000 C   0  0
   -1.3310    0.0000    0.0000 C   0  0
   -0.6103   -1.2448    0.0000 C   0  0
    0.1034    0.8276    0.0000 C   0  0
    0.8138   -0.4138    0.0000 O   0  0
   -1.3310    0.8276    0.0000 C   0  0
   -1.3276   -1.6586    0.0000 C   0  0
    0.1069   -1.6586    0.0000 C   0  0
   -0.6103    1.2414    0.0000 C   0  0
    1.5310    0.0034    0.0000 C   0  0
   -0.6103    2.0690    0.0000 C   0  0
    2.2483   -0.4103    0.0000 C   0  0
    1.5276    0.8345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
  7 10  2  0
M  END
> <Source_Id>
C09909

> <Synonyms>
Thymyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thymyl acetate

> <Canonical_Smiles>
CC(C)c1ccc(C)cc1OC(=O)C

> <MMDid>
6905

> <Molecular_Formula>
C12H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.11503

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   -0.2793    0.3138    0.0000 C   0  0
    0.4276   -0.1069    0.0000 C   0  0
   -1.0000   -0.1034    0.0000 C   0  0
   -0.1034    1.1207    0.0000 C   0  0
    1.0448    0.4414    0.0000 C   0  0  2  0  0  0
    0.4310   -0.9310    0.0000 C   0  0
   -1.0000   -0.9310    0.0000 C   0  0
   -1.7207    0.3138    0.0000 C   0  0
    0.7172    1.2000    0.0000 C   0  0
    1.7621    0.0276    0.0000 C   0  0
   -0.2793   -1.3448    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  5  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C09910

> <Synonyms>
Actinidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Actinidine

> <Canonical_Smiles>
C[C@H]1CCc2c(C)cncc12

> <MMDid>
6906

> <Molecular_Formula>
C10H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.104799

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   -0.1517   -0.1690    0.0000 C   0  0  2  0  0  0
   -0.6448    0.5000    0.0000 C   0  0  1  0  0  0
   -0.9759   -0.2655    0.0000 C   0  0
    0.6310    0.0828    0.0000 C   0  0
   -0.1586   -0.9931    0.0000 C   0  0
   -0.1517    1.1655    0.0000 C   0  0
    0.6345    0.9069    0.0000 C   0  0
    1.2966   -0.4034    0.0000 O   0  0
   -0.8759   -1.4034    0.0000 C   0  0
    0.5517   -1.4138    0.0000 C   0  0
   -0.1586    1.9931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  2  3  1  1
  6  7  2  0
M  END
> <Source_Id>
C09911

> <Synonyms>
Umbellulone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Umbellulone

> <Canonical_Smiles>
CC(C)[C@]12C[C@H]1C(=CC2=O)C

> <MMDid>
6907

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.0379    0.2310    0.0000 N   0  0
   -0.6759   -0.1897    0.0000 C   0  0  2  0  0  0
   -0.1379    1.0345    0.0000 C   0  0  3  0  0  0
    0.7586   -0.1862    0.0000 C   0  0
   -0.6793   -1.0172    0.0000 C   0  0  1  0  0  0
   -1.2931    0.3586    0.0000 C   0  0
   -0.9586    1.1138    0.0000 C   0  0
    0.2655    1.7552    0.0000 C   0  0
    0.6862    1.0379    0.0000 C   0  0
    0.7586   -1.0172    0.0000 N   0  0
    1.4793    0.2310    0.0000 N   0  0
    0.0379   -1.4276    0.0000 C   0  0
   -1.4000   -1.4241    0.0000 C   0  0
    1.0897    1.7552    0.0000 C   0  0
    0.0310   -2.2586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  4
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  1
  8 14  2  0
 12 15  2  0
  6  7  1  0
 10 12  1  0
M  END
> <Source_Id>
C09912

> <Synonyms>
Arenaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arenaine

> <Canonical_Smiles>
C[C@H]1[C@@H]2CCC(C)(C=C)N2C(=N)NC1=O

> <MMDid>
6908

> <Molecular_Formula>
C11H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.137162

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.8034    0.7207    0.0000 C   0  0
   -0.6138    0.0207    0.0000 C   0  0
   -0.1103   -0.3310    0.0000 C   0  0
   -0.4483    1.3414    0.0000 C   0  0
   -1.5207    0.7207    0.0000 C   0  0
    0.6966    0.0034    0.0000 C   0  0
   -0.7448   -0.6276    0.0000 C   0  0
    0.6034   -0.6379    0.0000 C   0  0
    1.3552   -0.4379    0.0000 C   0  0
    1.0379    0.6310    0.0000 C   0  0
    0.5517   -1.4138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  6  9  2  0
  6 10  1  0
  8 11  2  0
  3  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C09913

> <Synonyms>
Verbenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Verbenone

> <Canonical_Smiles>
CC1=CC(=O)C2CC1C2(C)C

> <MMDid>
6909

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   10.3875   -4.7750    0.0000 C   0  0  1  0  0  0
   11.1079   -5.1917    0.0000 C   0  0  1  0  0  0
   11.8240   -4.7750    0.0000 O   0  0
   11.8240   -3.9458    0.0000 C   0  0
   10.3875   -3.9458    0.0000 C   0  0  1  0  0  0
   11.1099   -3.5369    0.0000 C   0  0
   11.1148   -2.7062    0.0000 C   0  0
   10.3973   -2.2846    0.0000 N   0  0
    9.6750   -2.6977    0.0000 C   0  0
    9.6701   -3.5283    0.0000 C   0  0
   11.8359   -2.2938    0.0000 O   0  0
    9.6691   -5.1920    0.0000 C   0  0
    8.9502   -4.7757    0.0000 C   0  0
   11.1089   -6.0208    0.0000 O   0  0
   10.3908   -6.4342    0.0000 C   0  0  2  0  0  0
    9.6743   -6.0200    0.0000 O   0  0
    8.9562   -6.4334    0.0000 C   0  0  1  0  0  0
    8.9572   -7.2626    0.0000 C   0  0  2  0  0  0
    9.6764   -7.6783    0.0000 C   0  0  1  0  0  0
   10.3945   -7.2608    0.0000 C   0  0  1  0  0  0
    8.2370   -6.0218    0.0000 C   0  0
    9.6774   -8.5075    0.0000 O   0  0
   11.1143   -7.6754    0.0000 O   0  0
    8.2391   -7.6801    0.0000 O   0  0
    7.5231   -6.4352    0.0000 O   0  0
  1  2  1  0
  1 12  1  6
  2  3  1  0
 12 13  2  0
  3  4  1  0
  2 14  1  1
  4  6  2  0
 15 14  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  5 10  1  6
 17 21  1  1
 19 22  1  1
  7 11  2  0
 20 23  1  6
  5  1  1  0
 18 24  1  6
 21 25  1  0
M  END
> <Source_Id>
C09914

> <Synonyms>
Bakankoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bakankoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
6910

> <Molecular_Formula>
C16H23NO8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.142369

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   13.6193   -7.4178    0.0000 C   0  0
   14.3420   -7.8218    0.0000 C   0  0
   12.9042   -7.8422    0.0000 C   0  0
   13.7780   -6.6062    0.0000 C   0  0
   14.9469   -7.2584    0.0000 C   0  0  1  0  0  0
   14.3496   -8.6502    0.0000 C   0  0
   12.9148   -8.6721    0.0000 C   0  0
   12.1815   -7.4382    0.0000 C   0  0
   14.6003   -6.5060    0.0000 C   0  0
   15.6665   -7.6607    0.0000 C   0  0
   13.6405   -9.0777    0.0000 N   0  0
   11.4767   -7.8874    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  6 11  2  0
  8 12  2  0
  5  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C09915

> <Synonyms>
Boschniakine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Boschniakine

> <Canonical_Smiles>
C[C@@H]1CCc2c(C=O)cncc12

> <MMDid>
6911

> <Molecular_Formula>
C10H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.084064

$$$$

  SciTegic01210910582D

 40 41  0  0  0  0            999 V2000
   11.3857   -3.6422    0.0000 C   0  0
   12.3641   -6.6460    0.0000 C   0  0
   12.3599   -7.4502    0.0000 C   0  0
   11.9572   -8.1488    0.0000 C   0  0
   12.3628   -8.8458    0.0000 C   0  0
   11.1530   -8.1505    0.0000 C   0  0
   13.3609   -6.0694    0.0000 C   0  0
   14.0573   -6.4749    0.0000 C   0  0
   13.3574   -5.2626    0.0000 C   0  0
   14.7579   -6.0659    0.0000 C   0  0
   14.0573   -7.2816    0.0000 O   0  0
   14.0539   -4.8613    0.0000 C   0  0
   12.6527   -4.8613    0.0000 O   0  0
   14.7544   -5.2592    0.0000 C   0  0
   15.4509   -6.4783    0.0000 C   0  0
   14.0539   -4.0546    0.0000 C   0  0
   15.4543   -4.8579    0.0000 O   0  0
   16.1480   -6.0728    0.0000 C   0  0
   14.7544   -3.6457    0.0000 C   0  0
   13.3540   -3.6457    0.0000 O   0  0
   16.8486   -6.4818    0.0000 C   0  0
   17.5457   -6.0763    0.0000 C   0  0
   16.8451   -7.2885    0.0000 C   0  0
   11.3633   -6.0694    0.0000 C   0  0
   11.3633   -5.2592    0.0000 C   0  0
   10.6668   -6.4783    0.0000 C   0  0
   10.6668   -4.8613    0.0000 C   0  0
    9.9697   -6.0694    0.0000 C   0  0
   10.6703   -7.2850    0.0000 O   0  0
    9.9697   -5.2592    0.0000 C   0  0
   10.6703   -4.0512    0.0000 C   0  0
    9.2656   -6.4783    0.0000 C   0  0
    9.2656   -4.8579    0.0000 O   0  0
    9.2656   -7.2850    0.0000 O   0  0
    8.5651   -6.0694    0.0000 C   0  0
    8.5651   -5.2592    0.0000 C   0  0
   12.0603   -4.8578    0.0000 O   0  0
   11.3912   -2.8214    0.0000 C   0  0
   12.1043   -2.4179    0.0000 C   0  0
   10.6837   -2.4082    0.0000 C   0  0
 18 21  2  0
 21 22  1  0
 21 23  1  0
 12 14  2  0
  7  2  1  0
  4  5  1  0
  4  6  1  0
  3  4  1  0
  2  3  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  1  0
 28 30  2  0
 12 16  1  0
 25 37  1  0
 24  2  1  0
 14 17  1  0
 31  1  1  0
 15 18  1  0
  1 38  2  0
 16 19  1  0
 38 39  1  0
 16 20  2  0
 38 40  1  0
M  END
> <Source_Id>
C09916

> <Synonyms>
Acrovestone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acrovestone

> <Canonical_Smiles>
COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(=O)C)c2O)c(O)c1C(=O)C

> <MMDid>
6912

> <Molecular_Formula>
C32H42O8

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.28797

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   12.8958   -9.3717    0.0000 C   0  0
   12.9033   -8.5383    0.0000 C   0  0
   12.1822   -9.7959    0.0000 C   0  0
   13.6193   -9.7907    0.0000 C   0  0
   12.1768   -8.1210    0.0000 C   0  0
   11.4616   -9.3817    0.0000 C   0  0
   12.1935  -10.6344    0.0000 O   0  0
   14.3444   -9.3797    0.0000 C   0  0
   11.4580   -8.5427    0.0000 C   0  0
   12.1826   -7.2847    0.0000 O   0  0
   14.3455   -8.5420    0.0000 C   0  0
   12.9090   -6.8689    0.0000 C   0  0
   15.0647   -8.1280    0.0000 C   0  0
   13.6297   -8.1226    0.0000 C   0  0
   13.6295   -7.2896    0.0000 C   0  0
   15.0693   -7.2964    0.0000 C   0  0
   14.3529   -6.8757    0.0000 C   0  0
   14.1306   -7.7603    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  8 11  2  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
  6  9  2  0
 16 17  1  0
M  END
> <Source_Id>
C09917

> <Synonyms>
Arnebinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arnebinol

> <Canonical_Smiles>
C\C\1=C/Cc2cc(OC\C(=C\CC1)\C)ccc2O

> <MMDid>
6913

> <Molecular_Formula>
C16H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.14633

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   16.3310  -15.0521    0.0000 C   0  0
   15.6138  -15.4651    0.0000 C   0  0
   16.3300  -14.2270    0.0000 C   0  0
   17.0481  -15.4688    0.0000 C   0  0
   14.8986  -15.0513    0.0000 C   0  0
   15.6137  -16.2948    0.0000 C   0  0
   17.0500  -13.8123    0.0000 C   0  0
   17.7670  -15.0587    0.0000 C   0  0
   14.1785  -15.4660    0.0000 C   0  0
   14.8936  -16.7096    0.0000 C   0  0
   17.7700  -14.2273    0.0000 C   0  0
   17.0532  -12.9808    0.0000 O   0  0
   18.4839  -15.4755    0.0000 O   0  0
   14.1796  -16.2911    0.0000 C   0  0
   18.4872  -13.8142    0.0000 O   0  0
   17.7734  -12.5659    0.0000 C   0  0
   19.2028  -15.0654    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  8 11  1  0
 10 14  1  0
M  END
> <Source_Id>
C09918

> <Synonyms>
Aucuparin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aucuparin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)c2ccccc2

> <MMDid>
6914

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   21.2067  -18.0177    0.0000 C   0  0
   22.4184  -17.3247    0.0000 C   0  0  1  0  0  0
   21.2010  -19.4157    0.0000 C   0  0
   19.9952  -17.3187    0.0000 C   0  0
   23.6241  -18.0294    0.0000 C   0  0  2  0  0  0
   22.4300  -15.9267    0.0000 O   0  0
   22.4067  -20.1264    0.0000 C   0  0
   19.9952  -20.1206    0.0000 C   0  0
   18.7778  -18.0177    0.0000 C   0  0
   19.9952  -15.9208    0.0000 O   0  0
   23.6241  -19.4274    0.0000 O   0  0
   24.8415  -17.3480    0.0000 C   0  0  2  0  0  0
   23.6474  -15.2394    0.0000 C   0  0  1  0  0  0
   22.4008  -21.5301    0.0000 O   0  0
   18.7778  -19.4157    0.0000 C   0  0
   17.5664  -17.3187    0.0000 O   0  0
   24.8532  -15.9500    0.0000 C   0  0  1  0  0  0
   26.0530  -18.0527    0.0000 O   0  0
   23.6591  -13.8356    0.0000 C   0  0
   17.5664  -20.1206    0.0000 O   0  0
   16.3547  -18.0177    0.0000 C   0  0
   26.0763  -15.2568    0.0000 O   0  0
   24.8822  -13.1483    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  6
 15 20  1  0
 16 21  1  0
 17 22  1  1
 19 23  1  0
  7 11  1  0
  9 15  1  0
 13 17  1  0
M  END
> <Source_Id>
C09919

> <Synonyms>
Bergenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bergenin

> <Canonical_Smiles>
COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O

> <MMDid>
6915

> <Molecular_Formula>
C14H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.079435

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.1172   -0.2552    0.0000 C   0  0  1  0  0  0
   -0.6724   -0.0103    0.0000 C   0  0
    0.1241   -1.0793    0.0000 C   0  0  1  0  0  0
    0.8276    0.1621    0.0000 C   0  0
   -1.1483   -0.6862    0.0000 C   0  0
   -1.0172    0.7448    0.0000 C   0  0
   -0.6552   -1.3483    0.0000 C   0  0
    0.8448   -1.4897    0.0000 C   0  0
    0.1207   -1.9069    0.0000 O   0  0
    1.5483   -0.2414    0.0000 C   0  0
    0.8207    0.9897    0.0000 C   0  0
   -1.9759   -0.6034    0.0000 C   0  0
   -1.8379    0.8241    0.0000 C   0  0
    1.5552   -1.0655    0.0000 O   0  0
    2.2586    0.1759    0.0000 C   0  0
    1.5345    1.4069    0.0000 C   0  0
   -2.3241    0.1483    0.0000 C   0  0
   -2.1862    1.5793    0.0000 O   0  0
    2.2517    1.0000    0.0000 C   0  0
   -3.1483    0.2310    0.0000 O   0  0
    2.9655    1.4241    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  2  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 13 18  1  0
 15 19  2  0
 17 20  1  0
 19 21  1  0
  5  7  1  0
 10 14  1  0
 13 17  1  0
 16 19  1  0
M  END
> <Source_Id>
C09920

> <Synonyms>
Brazilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brazilin

> <Canonical_Smiles>
Oc1ccc2[C@H]3c4cc(O)c(O)cc4C[C@@]3(O)COc2c1

> <MMDid>
6916

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.6138    0.3862    0.0000 C   0  0
   -0.6138   -0.4414    0.0000 C   0  0
    0.1759    0.6414    0.0000 C   0  0
   -1.3310    0.8000    0.0000 C   0  0
    0.1759   -0.6966    0.0000 C   0  0
   -1.3310   -0.8586    0.0000 C   0  0
    0.6655   -0.0276    0.0000 O   0  0
    0.8897    1.0621    0.0000 C   0  0
   -2.0483    0.3862    0.0000 C   0  0
    0.4345   -1.4862    0.0000 O   0  0
   -2.0483   -0.4414    0.0000 C   0  0
   -1.3310   -1.6897    0.0000 O   0  0
    1.6069    0.6483    0.0000 C   0  0
    2.3241    1.0655    0.0000 C   0  0
    3.0414    0.6517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
  5  7  1  0
  9 11  2  0
M  END
> <Source_Id>
C09921

> <Synonyms>
3-Butylidene-7-hydroxyphthalide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Butylidene-7-hydroxyphthalide

> <Canonical_Smiles>
CCC\C=C\1/OC(=O)c2c(O)cccc12

> <MMDid>
6917

> <Molecular_Formula>
C12H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.078645

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   16.7526  -13.7138    0.0000 C   0  0
   16.0388  -13.3000    0.0000 C   0  0
   17.4629  -13.3000    0.0000 C   0  0
   16.7560  -14.5414    0.0000 O   0  0
   16.0388  -12.4759    0.0000 C   0  0
   15.3181  -13.7138    0.0000 O   0  0
   17.4664  -12.4759    0.0000 C   0  0
   18.1733  -13.7103    0.0000 O   0  0
   16.0353  -14.9586    0.0000 C   0  0  1  0  0  0
   16.7560  -12.0586    0.0000 C   0  0
   15.3216  -12.0552    0.0000 O   0  0
   15.3181  -14.5414    0.0000 C   0  0  1  0  0  0
   18.1802  -12.0655    0.0000 C   0  0
   18.8871  -13.3034    0.0000 C   0  0
   16.0319  -15.7862    0.0000 C   0  0
   14.6009  -12.4724    0.0000 C   0  0
   14.6009  -14.9586    0.0000 C   0  0
   18.8905  -12.4828    0.0000 C   0  0
   19.6043  -13.7207    0.0000 O   0  0
   16.7457  -16.2034    0.0000 O   0  0
   13.8836  -14.5414    0.0000 C   0  0
   14.6009  -15.7862    0.0000 C   0  0
   13.1629  -14.9586    0.0000 C   0  0
   13.8836  -16.2000    0.0000 C   0  0
   13.1629  -15.7862    0.0000 C   0  0
   12.4457  -14.5414    0.0000 O   0  0
   12.4457  -16.2000    0.0000 O   0  0
   11.7319  -14.9552    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  6
 11 16  1  0
 12 17  1  1
 13 18  2  0
 14 19  2  0
 15 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
  7 10  1  0
  9 12  1  0
 14 18  1  0
 24 25  1  0
M  END
> <Source_Id>
C09922

> <Synonyms>
Cleomiscosin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cleomiscosin A

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2Oc3c(OC)cc4C=CC(=O)Oc4c3O[C@@H]2CO

> <MMDid>
6918

> <Molecular_Formula>
C20H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10017

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   16.6658  -14.5211    0.0000 C   0  0
   16.6624  -15.3487    0.0000 C   0  0
   17.3865  -14.1108    0.0000 C   0  0
   15.9555  -14.1108    0.0000 O   0  0
   17.3796  -15.7694    0.0000 C   0  0
   15.9451  -15.7625    0.0000 C   0  0
   18.1038  -14.5280    0.0000 C   0  0
   17.3900  -13.2832    0.0000 O   0  0
   15.2417  -14.5246    0.0000 C   0  0
   18.1003  -15.3556    0.0000 C   0  0
   14.5245  -14.1108    0.0000 C   0  0
   15.2417  -15.3556    0.0000 C   0  0
   18.8176  -15.7763    0.0000 O   0  0
   13.8038  -14.5246    0.0000 C   0  0
   14.5245  -15.7694    0.0000 C   0  0
   19.5383  -15.3625    0.0000 C   0  0
   13.8038  -15.3556    0.0000 C   0  0
   13.0865  -14.1108    0.0000 C   0  0
   14.5245  -16.6004    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
  7 10  1  0
 15 17  1  0
M  END
> <Source_Id>
C09923

> <Synonyms>
Cyperine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyperine

> <Canonical_Smiles>
COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1

> <MMDid>
6919

> <Molecular_Formula>
C15H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.10486

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    1.0793    0.7414    0.0000 C   0  0
    1.7897    1.1586    0.0000 C   0  0
    0.3621    1.1552    0.0000 C   0  0
    1.0828   -0.0897    0.0000 O   0  0
    1.7931    1.9793    0.0000 C   0  0
    2.5000    0.7414    0.0000 O   0  0
   -0.3552    0.7414    0.0000 O   0  0
    0.3655    1.9828    0.0000 C   0  0
    0.3621   -0.5034    0.0000 C   0  0  1  0  0  0
    1.0828    2.3931    0.0000 C   0  0
    2.5069    2.3862    0.0000 C   0  0
    3.2138    1.1517    0.0000 C   0  0
   -0.3552   -0.0862    0.0000 C   0  0  1  0  0  0
    0.3552   -1.3276    0.0000 C   0  0
    3.2172    1.9759    0.0000 C   0  0
    3.9310    0.7345    0.0000 O   0  0
   -1.0724   -0.5000    0.0000 C   0  0
    1.0724   -1.7517    0.0000 O   0  0
   -1.0724   -1.3276    0.0000 C   0  0
   -1.7897   -0.0862    0.0000 C   0  0
   -1.7897   -1.7448    0.0000 C   0  0
   -2.5103   -0.5000    0.0000 C   0  0
   -2.5103   -1.3276    0.0000 C   0  0
   -1.7897   -2.5759    0.0000 O   0  0
   -3.2276   -0.0862    0.0000 O   0  0
   -3.2276   -1.7448    0.0000 O   0  0
   -1.0690   -2.9862    0.0000 C   0  0
   -3.9448   -0.5000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  6
 11 15  2  0
 12 16  2  0
 13 17  1  1
 14 18  1  0
 17 19  1  0
 17 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
  8 10  2  0
  9 13  1  0
 12 15  1  0
 22 23  2  0
M  END
> <Source_Id>
C09924

> <Synonyms>
Daphneticin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daphneticin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2Oc3ccc4C=CC(=O)Oc4c3O[C@@H]2CO

> <MMDid>
6920

> <Molecular_Formula>
C20H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10017

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   17.0185  -14.5866    0.0000 C   0  0
   17.0185  -15.4142    0.0000 C   0  0
   17.7358  -14.1728    0.0000 O   0  0
   16.3013  -14.1763    0.0000 C   0  0
   17.7358  -15.8280    0.0000 C   0  0
   18.4530  -14.5832    0.0000 C   0  0
   15.5841  -14.5901    0.0000 C   0  0
   18.4530  -15.4108    0.0000 C   0  0
   17.7358  -16.6591    0.0000 O   0  0
   19.1668  -14.1694    0.0000 O   0  0
   14.8703  -14.1832    0.0000 C   0  0
   18.4565  -17.0694    0.0000 C   0  0
   14.8703  -13.3522    0.0000 C   0  0
   14.1565  -14.5935    0.0000 C   0  0
   14.1565  -12.9349    0.0000 C   0  0
   13.4392  -14.1832    0.0000 C   0  0
   13.4392  -13.3522    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
  6  8  1  0
 16 17  2  0
M  END
> <Source_Id>
C09925

> <Synonyms>
5,6-Dehydrokawain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-Dehydrokawain

> <Canonical_Smiles>
COC1=CC(=O)OC(=C1)\C=C\c2ccccc2

> <MMDid>
6921

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   13.4352  -13.7927    0.0000 C   0  0
   13.4387  -12.9616    0.0000 C   0  0
   14.1594  -14.2030    0.0000 C   0  0
   12.6456  -14.0444    0.0000 O   0  0
   14.1594  -12.5444    0.0000 C   0  0
   12.6490  -12.7065    0.0000 O   0  0
   14.8766  -13.7927    0.0000 C   0  0
   12.1628  -13.3720    0.0000 C   0  0
   14.8766  -12.9616    0.0000 C   0  0
   15.5870  -14.1996    0.0000 C   0  0
   16.3042  -13.7858    0.0000 C   0  0
   17.0214  -14.1961    0.0000 C   0  0  1  0  0  0
   17.0214  -15.0237    0.0000 C   0  0
   17.7352  -13.7823    0.0000 O   0  0
   17.7352  -15.4375    0.0000 C   0  0
   18.4525  -14.1927    0.0000 C   0  0
   18.4525  -15.0203    0.0000 C   0  0
   17.7387  -16.2685    0.0000 O   0  0
   19.1697  -13.7823    0.0000 O   0  0
   18.4559  -16.6789    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 18 20  1  0
  6  8  1  0
  7  9  1  0
 16 17  1  0
M  END
> <Source_Id>
C09926

> <Synonyms>
Dihydromethysticin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydromethysticin

> <Canonical_Smiles>
COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1

> <MMDid>
6922

> <Molecular_Formula>
C15H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.099775

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   15.9954  -21.9060    0.0000 C   0  0
   15.9885  -21.0819    0.0000 C   0  0
   16.7092  -22.3095    0.0000 C   0  0  1  0  0  0
   15.2816  -22.3267    0.0000 C   0  0
   16.7023  -20.6612    0.0000 O   0  0
   15.2678  -20.6681    0.0000 C   0  0
   17.4195  -21.8957    0.0000 C   0  0  2  0  0  0
   16.7023  -23.1371    0.0000 C   0  0
   14.5609  -21.9233    0.0000 C   0  0
   15.2919  -23.1543    0.0000 O   0  0
   17.4195  -21.0750    0.0000 C   0  0  1  0  0  0
   14.5505  -21.0922    0.0000 C   0  0
   15.2609  -19.8405    0.0000 C   0  0
   18.1299  -22.3060    0.0000 C   0  0
   13.8471  -22.3440    0.0000 C   0  0
   18.1264  -20.6612    0.0000 C   0  0
   17.4126  -20.2405    0.0000 C   0  0
   13.8299  -20.6819    0.0000 O   0  0
   14.5367  -19.4336    0.0000 O   0  0
   18.8402  -21.8957    0.0000 C   0  0
   13.8540  -23.1716    0.0000 O   0  0
   18.8402  -21.0716    0.0000 C   0  0
   19.5609  -22.3095    0.0000 C   0  0
   19.5609  -23.1371    0.0000 C   0  0
   20.2781  -21.8957    0.0000 C   0  0
   17.4133  -23.5555    0.0000 C   0  0
   17.4065  -24.3805    0.0000 C   0  0
   18.1312  -23.1490    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  6
  9 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
  7 11  1  0
  9 12  1  0
 20 22  1  0
  8 26  1  0
  1  2  2  0
 26 27  1  0
  1  3  1  0
 26 28  1  0
M  END
> <Source_Id>
C09927

> <Synonyms>
Euglobal-Ia1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euglobal-Ia1

> <Canonical_Smiles>
CC(C)C[C@@H]1[C@H]2CC(C=C[C@@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c13)C(C)C

> <MMDid>
6923

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
    0.2207   -0.3862    0.0000 C   0  0
    0.2241    0.4448    0.0000 C   0  0
   -0.4897   -0.8034    0.0000 C   0  0
    0.9379   -0.8034    0.0000 C   0  0
   -0.4897    0.8552    0.0000 C   0  0
    0.9448    0.8517    0.0000 C   0  0  2  0  0  0
   -1.2103   -0.3862    0.0000 C   0  0
    1.6586   -0.3931    0.0000 C   0  0  1  0  0  0
    0.9345   -1.6345    0.0000 O   0  0
   -1.2103    0.4448    0.0000 C   0  0
    1.6621    0.4379    0.0000 C   0  0
    0.9483    1.6828    0.0000 O   0  0
   -1.9276   -0.8034    0.0000 C   0  0
    2.3724   -0.8103    0.0000 C   0  0
   -1.9276    0.8552    0.0000 O   0  0
   -2.6448    0.4448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  8 14  1  1
 10 15  1  0
 15 16  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C09928

> <Synonyms>
Flossonol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flossonol

> <Canonical_Smiles>
COc1cc2[C@@H](O)C[C@@H](C)C(=O)c2cc1C

> <MMDid>
6924

> <Molecular_Formula>
C13H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.109945

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   13.9754  -16.8302    0.0000 C   0  0
   14.6857  -16.4219    0.0000 C   0  0
   15.3960  -16.8302    0.0000 C   0  0  2  0  0  0
   13.2651  -16.4219    0.0000 C   0  0
   12.5548  -16.8302    0.0000 C   0  0
   13.2651  -15.6010    0.0000 C   0  0
   14.6936  -18.1393    0.0000 C   0  0
   15.4039  -17.7268    0.0000 C   0  0
   16.1184  -18.1393    0.0000 C   0  0
   18.1147  -15.1921    0.0000 C   0  0
   18.1112  -16.0018    0.0000 C   0  0
   18.8105  -16.4052    0.0000 C   0  0
   18.8070  -17.2148    0.0000 C   0  0
   19.5064  -15.9983    0.0000 C   0  0
   16.7793  -12.6852    0.0000 C   0  0
   17.4855  -12.2720    0.0000 C   0  0
   17.4855  -11.4521    0.0000 C   0  0
   18.1986  -11.0418    0.0000 C   0  0
   16.7724  -11.0383    0.0000 C   0  0
   16.7849  -13.5020    0.0000 C   0  0  1  0  0  0
   13.9823  -14.0745    0.0000 C   0  0
   14.6926  -13.6620    0.0000 C   0  0
   15.4029  -14.0745    0.0000 C   0  0
   14.6926  -12.8411    0.0000 O   0  0
   13.2720  -13.6620    0.0000 C   0  0
   12.5617  -14.0745    0.0000 C   0  0
   12.5617  -14.8953    0.0000 C   0  0
   13.2720  -15.3036    0.0000 C   0  0
   13.9823  -14.8953    0.0000 C   0  0
   11.8514  -13.6620    0.0000 O   0  0
   11.8514  -15.3036    0.0000 O   0  0
   17.3567  -14.0745    0.0000 C   0  0
   16.7815  -14.6392    0.0000 C   0  0
   17.3567  -14.8806    0.0000 C   0  0  1  0  0  0
   15.9788  -15.4523    0.0000 C   0  0  2  0  0  0
   16.0995  -14.3461    0.0000 O   0  0
   16.7849  -15.4523    0.0000 C   0  0
   15.4029  -14.8806    0.0000 C   0  0
   15.9753  -16.2585    0.0000 C   0  0
   15.9757  -13.5036    0.0000 C   0  0
   15.6599  -12.7457    0.0000 O   0  0
   14.7407  -15.3171    0.0000 O   0  0
   17.8934  -13.4951    0.0000 C   0  0
   18.1013  -14.0781    0.0000 C   0  0
 12 13  1  0
 12 14  1  0
  7  8  1  0
  8  9  2  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
  4  5  1  0
 26 30  1  0
  2  3  1  0
 27 31  1  0
 20 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  4  6  1  0
  1  2  1  0
  1  4  2  0
 20 32  1  0
 20 33  1  1
 20 40  1  0
 32 34  1  0
 35 33  1  1
 33 36  2  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 39  3  1  0
 35 37  1  0
 23 38  2  0
 21 22  1  0
 23 40  1  0
 10 11  1  0
 40 41  2  0
 22 23  1  0
 38 42  1  0
 11 12  2  0
 32 43  1  0
 22 24  2  0
 32 44  1  0
 34 10  1  6
  3  8  1  1
M  END
> <Source_Id>
C09929

> <Synonyms>
Garcinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Garcinol

> <Canonical_Smiles>
CC(=CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C1O)C(=O)c3ccc(O)c(O)c3)C2=O)C(=C)C)C

> <MMDid>
6925

> <Molecular_Formula>
C38H50O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.36074

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    9.8262   -5.6418    0.0000 C   0  0  2  0  0  0
   10.3124   -6.3142    0.0000 C   0  0  2  0  0  0
   10.3193   -4.9763    0.0000 O   0  0
   11.0986   -6.0591    0.0000 C   0  0  1  0  0  0
   10.0503   -7.1004    0.0000 O   0  0
   11.1020   -5.2315    0.0000 C   0  0  2  0  0  0
   11.8193   -6.4763    0.0000 O   0  0
   11.8193   -4.8177    0.0000 C   0  0
   12.5365   -6.0591    0.0000 C   0  0
   12.5365   -5.2315    0.0000 C   0  0
   13.2503   -6.4763    0.0000 O   0  0
    9.0012   -5.6370    0.0000 C   0  0
    8.5960   -4.9230    0.0000 C   0  0
    7.7710   -4.9182    0.0000 C   0  0
    7.3543   -5.6303    0.0000 C   0  0
    7.7627   -6.3471    0.0000 C   0  0
    8.5877   -6.3519    0.0000 C   0  0
  6  8  1  1
  7  9  1  0
  8 10  2  0
  9 11  2  0
  4  6  1  0
  9 10  1  0
  1 12  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4  7  1  1
M  END
> <Source_Id>
C09930

> <Synonyms>
Goniothalenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Goniothalenol

> <Canonical_Smiles>
O[C@H]1[C@@H]2OC(=O)C=C[C@@H]2O[C@@H]1c3ccccc3

> <MMDid>
6926

> <Molecular_Formula>
C13H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.07356

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.0276   -0.2448    0.0000 C   0  0  2  0  0  0
   -0.8138    0.0069    0.0000 C   0  0
    0.6931    0.1724    0.0000 C   0  0
   -0.0276   -1.0690    0.0000 C   0  0  1  0  0  0
   -1.2966   -0.6586    0.0000 C   0  0
   -1.1448    0.7621    0.0000 C   0  0
    1.4069   -0.2448    0.0000 C   0  0
    0.6966    1.0000    0.0000 C   0  0
   -0.8138   -1.3241    0.0000 C   0  0
    0.6931   -1.4862    0.0000 C   0  0
   -0.0310   -1.9000    0.0000 O   0  0
   -2.1138   -0.5690    0.0000 C   0  0
   -1.9655    0.8483    0.0000 C   0  0
    1.4069   -1.0690    0.0000 O   0  0
    2.1241    0.1655    0.0000 C   0  0
    1.4172    1.4103    0.0000 C   0  0
   -2.4517    0.1828    0.0000 C   0  0
   -2.3034    1.6069    0.0000 O   0  0
    2.1310    0.9897    0.0000 C   0  0
    2.8414   -0.2517    0.0000 O   0  0
   -3.2759    0.2724    0.0000 O   0  0
    2.8517    1.4034    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
 12 17  2  0
 13 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
 19 22  1  0
  5  9  1  0
 10 14  1  0
 13 17  1  0
 16 19  1  0
M  END
> <Source_Id>
C09931

> <Synonyms>
Haematoxylin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haematoxylin

> <Canonical_Smiles>
Oc1cc2C[C@@]3(O)COc4c(O)c(O)ccc4[C@H]3c2cc1O

> <MMDid>
6927

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
    8.7971  -10.0188    0.0000 C   0  0
    8.0786  -10.4226    0.0000 C   0  0
    8.8118   -9.1915    0.0000 C   0  0
    9.5097  -10.4370    0.0000 C   0  0
    8.0762  -11.2506    0.0000 C   0  0
    7.3702   -9.9980    0.0000 C   0  0
    8.1021   -8.7716    0.0000 C   0  0
    9.5332   -8.7860    0.0000 C   0  0
   10.2312  -10.0314    0.0000 C   0  0
    9.5045  -11.2668    0.0000 C   0  0
    7.3518  -11.6579    0.0000 C   0  0
    8.7847  -11.6753    0.0000 C   0  0
    7.3820   -9.1724    0.0000 C   0  0
    6.6470  -10.4005    0.0000 O   0  0
   10.2399   -9.2077    0.0000 C   0  0
   10.9413  -10.4590    0.0000 O   0  0
    7.3435  -12.4894    0.0000 C   0  0
    6.6392  -11.2397    0.0000 C   0  0
    6.6736   -8.7516    0.0000 O   0  0
   10.9631   -8.8051    0.0000 O   0  0
    6.6238  -12.8979    0.0000 C   0  0
    5.9147  -11.6470    0.0000 C   0  0
    5.9609   -8.3354    0.0000 C   0  0  2  0  0  0
   11.6775   -9.2263    0.0000 C   0  0
    5.9077  -12.4737    0.0000 C   0  0
    5.9685   -7.5057    0.0000 O   0  0
    5.2430   -8.7471    0.0000 C   0  0  1  0  0  0
    5.2553   -7.0859    0.0000 C   0  0  1  0  0  0
    4.5267   -8.3256    0.0000 C   0  0  2  0  0  0
    5.2324   -9.5751    0.0000 O   0  0
    4.5314   -7.4941    0.0000 C   0  0  2  0  0  0
    5.2565   -6.2604    0.0000 C   0  0
    3.8029   -8.7338    0.0000 O   0  0
    3.8165   -7.0773    0.0000 O   0  0
    3.0958   -6.6717    0.0000 C   0  0  2  0  0  0
    3.0908   -5.8484    0.0000 O   0  0
    2.3818   -7.0840    0.0000 C   0  0  1  0  0  0
    2.3751   -5.4355    0.0000 C   0  0  1  0  0  0
    1.6629   -6.6769    0.0000 C   0  0  2  0  0  0
    2.3854   -7.9162    0.0000 O   0  0
    1.6628   -5.8507    0.0000 C   0  0  2  0  0  0
    2.3713   -4.6074    0.0000 C   0  0
    0.9451   -7.0954    0.0000 O   0  0
    0.9446   -5.4352    0.0000 O   0  0
    1.6538   -4.1915    0.0000 O   0  0
    4.5426   -5.8468    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  2  0
 13 19  1  0
 15 20  1  0
 17 21  2  0
 18 22  1  0
 23 19  1  1
 20 24  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 28 32  1  1
 29 33  1  1
 31 34  1  6
 35 34  1  1
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  6
 42 45  1  0
  7 13  2  0
  9 15  2  0
 10 12  2  0
 22 25  2  0
 29 31  1  0
 39 41  1  0
 32 46  1  0
M  END
> <Source_Id>
C09932

> <Synonyms>
Haemocorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haemocorin

> <Canonical_Smiles>
COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c5c(ccc(c1O)c25)c6ccccc6

> <MMDid>
6928

> <Molecular_Formula>
C32H34O14

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.19486

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
    5.7874   -7.2734    0.0000 C   0  0
    6.5029   -7.6894    0.0000 C   0  0
    5.0670   -7.6843    0.0000 C   0  0
    5.9580   -6.4647    0.0000 C   0  0
    7.1161   -7.1348    0.0000 C   0  0  2  0  0  0
    6.4997   -8.5132    0.0000 C   0  0
    5.0680   -8.5146    0.0000 C   0  0
    4.3515   -7.2683    0.0000 C   0  0
    6.7837   -6.3768    0.0000 C   0  0  1  0  0  0
    7.8286   -7.5492    0.0000 C   0  0
    5.7852   -8.9275    0.0000 N   0  0
    4.3547   -6.4444    0.0000 O   0  0
    3.6251   -7.6756    0.0000 O   0  0
    7.1908   -5.6560    0.0000 O   0  0
    5.0733   -6.0367    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  8 12  1  0
  8 13  2  0
  9 14  1  6
 12 15  1  0
  5  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C09933

> <Synonyms>
Cantleyine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cantleyine

> <Canonical_Smiles>
COC(=O)c1cncc2[C@@H](C)[C@@H](O)Cc12

> <MMDid>
6929

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910582D

 62 67  0  0  1  0            999 V2000
    3.2335  -11.6332    0.0000 C   0  0  1  0  0  0
    3.2370  -10.8305    0.0000 C   0  0  2  0  0  0
    3.9259  -12.0324    0.0000 C   0  0  1  0  0  0
    3.2703  -12.3939    0.0000 O   0  0
    2.5487  -12.0290    0.0000 C   0  0  1  0  0  0
    3.9328  -10.4346    0.0000 C   0  0  1  0  0  0
    2.5487  -10.4311    0.0000 C   0  0  2  0  0  0
    3.0793  -10.0561    0.0000 C   0  0
    4.6176  -11.6366    0.0000 C   0  0  2  0  0  0
    4.3630  -13.8156    0.0000 O   0  0
    4.6086  -12.4042    0.0000 C   0  0  2  0  0  0
    1.8570  -11.6332    0.0000 C   0  0  2  0  0  0
    2.5418  -12.8241    0.0000 C   0  0
    4.6210  -10.8374    0.0000 C   0  0  1  0  0  0
    3.9259   -9.6395    0.0000 O   0  0
    1.8570  -10.8305    0.0000 C   0  0  2  0  0  0
    2.5418   -9.6361    0.0000 O   0  0
    3.4126   -9.3436    0.0000 O   0  0
    5.1547  -13.8156    0.0000 C   0  0
    4.9177  -12.9639    0.0000 C   0  0
    5.4038  -12.4042    0.0000 C   0  0
    1.1681  -12.0221    0.0000 O   0  0
    5.2988  -10.4311    0.0000 O   0  0
    4.6072   -9.2367    0.0000 C   0  0
    1.1715  -10.4311    0.0000 O   0  0
    1.8536   -9.2367    0.0000 C   0  0
    3.2168   -8.5770    0.0000 C   0  0
    5.5540  -14.5081    0.0000 C   0  0
    5.5505  -13.1240    0.0000 O   0  0
    3.5335  -13.6158    0.0000 O   0  0
    0.3695  -12.0186    0.0000 C   0  0
    5.9947  -10.8236    0.0000 C   0  0
    5.2954   -9.6292    0.0000 C   0  0
    4.6038   -8.4417    0.0000 O   0  0
    0.4833  -10.8270    0.0000 C   0  0
    1.1681   -9.6361    0.0000 C   0  0
    1.8501   -8.4417    0.0000 O   0  0
    3.6217   -7.8978    0.0000 C   0  0
    2.4376   -8.4103    0.0000 O   0  0
    5.1513  -15.1893    0.0000 C   0  0
    6.3491  -14.5115    0.0000 C   0  0
    2.7418  -13.6158    0.0000 C   0  0
    0.3661  -12.8138    0.0000 C   0  0
   -0.4290  -12.0186    0.0000 O   0  0
    6.6794  -10.4208    0.0000 O   0  0
    5.9913  -11.6228    0.0000 C   0  0
   -0.2049  -10.4277    0.0000 C   0  0
    0.4799  -11.5430    0.0000 O   0  0
    5.5471  -15.8810    0.0000 C   0  0
    6.7484  -15.1997    0.0000 C   0  0
    2.3460  -14.2971    0.0000 C   0  0
    2.1319  -13.0858    0.0000 O   0  0
    1.1612  -12.8138    0.0000 C   0  0
    6.3422  -15.8879    0.0000 C   0  0
    1.5543  -14.2971    0.0000 C   0  0
    2.7453  -14.9853    0.0000 C   0  0
    1.1620  -13.6158    0.0000 C   0  0  2  0  0  0
    1.1620  -14.9853    0.0000 N   0  0
    2.3460  -15.6742    0.0000 C   0  0
    0.3661  -13.6158    0.0000 C   0  0
    1.5543  -15.6742    0.0000 C   0  0
   -0.0332  -14.2971    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
 11  4  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  1  6
  8 18  1  0
 10 19  1  0
 11 20  1  6
 11 21  1  1
 12 22  1  1
 14 23  1  6
 15 24  1  0
 16 25  1  6
 17 26  1  0
 18 27  1  0
 19 28  1  0
 19 29  2  0
 20 30  1  0
 22 31  1  0
 23 32  1  0
 24 33  1  0
 24 34  2  0
 25 35  1  0
 26 36  1  0
 26 37  2  0
 27 38  1  0
 27 39  2  0
 28 40  1  0
 28 41  2  0
 30 42  1  0
 31 43  1  0
 31 44  2  0
 32 45  2  0
 32 46  1  0
 35 47  1  0
 35 48  2  0
 40 49  2  0
 41 50  1  0
 42 51  1  0
 42 52  2  0
 43 53  1  0
 49 54  1  0
 51 55  2  0
 51 56  1  0
 53 57  1  0
 55 58  1  0
 56 59  2  0
 57 60  1  6
 58 61  2  0
 60 62  1  0
  9 11  1  1
  9 14  1  0
 12 16  1  0
 50 54  2  0
 55 57  1  0
 59 61  1  0
M  END
> <Source_Id>
C09934

> <Synonyms>
Cassinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cassinine

> <Canonical_Smiles>
CC[C@@H]1CCC(=O)O[C@@H]2[C@@H](C)[C@]34O[C@@](C)(COC(=O)c5cccnc15)[C@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]3(COC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]4OC(=O)c6ccccc6

> <MMDid>
6930

> <Molecular_Formula>
C44H51NO17

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.315704

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
    9.0335  -10.1540    0.0000 C   0  0  1  0  0  0
    9.0370   -9.3305    0.0000 C   0  0  2  0  0  0
    9.7426  -10.5658    0.0000 C   0  0
    9.0703  -10.9397    0.0000 O   0  0
    8.3237  -10.5624    0.0000 C   0  0  1  0  0  0
    9.7495   -8.9221    0.0000 C   0  0  2  0  0  0
    8.3237   -8.9186    0.0000 C   0  0  2  0  0  0
    8.8710   -8.5311    0.0000 C   0  0
   10.4592  -10.1574    0.0000 C   0  0  2  0  0  0
   10.4503  -10.9500    0.0000 C   0  0
    7.6112  -10.1540    0.0000 C   0  0
    8.3168  -11.3824    0.0000 C   0  0
   10.4626   -9.3374    0.0000 C   0  0  1  0  0  0
    9.7426   -8.1020    0.0000 O   0  0
    7.6112   -9.3305    0.0000 C   0  0  2  0  0  0
    8.3168   -8.0986    0.0000 O   0  0
    9.2168   -7.7978    0.0000 O   0  0
   10.0469  -11.6556    0.0000 C   0  0
   10.7704  -11.7000    0.0000 C   0  0
   11.1613   -8.9186    0.0000 O   0  0
   10.4488   -7.6867    0.0000 C   0  0
    6.9048   -8.9186    0.0000 O   0  0
    7.6078   -7.6867    0.0000 C   0  0
    9.0126   -7.0061    0.0000 C   0  0
   11.8738   -9.3236    0.0000 C   0  0
   10.4413   -6.8667    0.0000 O   0  0
    6.1958   -9.3270    0.0000 C   0  0
    6.9014   -8.0986    0.0000 C   0  0
    7.6043   -6.8667    0.0000 O   0  0
    9.4301   -6.3020    0.0000 C   0  0
    8.2126   -6.8353    0.0000 O   0  0
   12.5836   -8.9083    0.0000 O   0  0
   11.8704  -10.1436    0.0000 C   0  0
    5.4826   -8.9152    0.0000 C   0  0
    6.1924  -10.0638    0.0000 O   0  0
   10.2446   -6.3134    0.0000 C   0  0
   10.6620   -5.6134    0.0000 N   0  0
   10.2628   -4.9029    0.0000 C   0  0
    9.4462   -4.8924    0.0000 C   0  0
    9.0288   -5.5924    0.0000 C   0  0
   11.2875   -7.6833    0.0000 C   0  0
   11.7098   -8.4102    0.0000 C   0  0
   12.5484   -8.4068    0.0000 C   0  0
   12.9648   -7.6765    0.0000 C   0  0
   12.5426   -6.9497    0.0000 C   0  0
   11.7039   -6.9573    0.0000 C   0  0
   11.1603  -10.5462    0.0000 C   0  0
   11.1569  -11.3662    0.0000 C   0  0
   11.8635  -11.7792    0.0000 C   0  0
   12.5776  -11.3721    0.0000 N   0  0
   12.5810  -10.5521    0.0000 C   0  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 13 20  1  6
 14 21  1  0
 15 22  1  6
 16 23  1  0
 17 24  1  0
 20 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  2  0
 24 30  1  0
 24 31  2  0
 25 32  2  0
 25 33  1  0
 27 34  1  0
 27 35  2  0
  9 10  1  1
  9 13  1  0
 11 15  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
 30 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 30  1  0
  2  6  1  0
 21 41  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
 10  4  1  0
  5 11  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
  7 16  1  6
 33 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 33  1  0
M  END
> <Source_Id>
C09935

> <Synonyms>
Catheduline E2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Catheduline E2

> <Canonical_Smiles>
C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)c3cccnc3)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c5cccnc5)[C@@H]6C[C@]12OC6(C)C

> <MMDid>
6931

> <Molecular_Formula>
C38H40N2O11

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.263213

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    0.6655    0.4862    0.0000 C   0  0
   -0.0345    0.0483    0.0000 C   0  0
    1.3897    0.0931    0.0000 C   0  0  2  0  0  0
    0.8103    1.3000    0.0000 C   0  0
   -0.0034   -0.7759    0.0000 C   0  0
   -0.7690    0.4379    0.0000 C   0  0
    1.4172   -0.7241    0.0000 C   0  0
    1.9897    0.6690    0.0000 O   0  0
    1.6310    1.4138    0.0000 C   0  0
    0.2379    1.8966    0.0000 C   0  0
   -0.7069   -1.2172    0.0000 C   0  0
    0.7241   -1.1586    0.0000 C   0  0  1  0  0  0
   -1.4724   -0.0034    0.0000 C   0  0
    2.0207    2.1448    0.0000 O   0  0
   -1.4379   -0.8345    0.0000 C   0  0
    0.7517   -1.9897    0.0000 C   0  0
   -2.2034    0.3828    0.0000 C   0  0
   -2.1414   -1.2759    0.0000 O   0  0
   -2.8759   -0.8931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  9 14  2  0
 11 15  2  0
 12 16  1  1
 13 17  1  0
 15 18  1  0
 18 19  1  0
  7 12  1  0
  8  9  1  0
 13 15  1  0
M  END
> <Source_Id>
C09936

> <Synonyms>
Heritonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heritonin

> <Canonical_Smiles>
COc1cc2[C@H](C)C[C@@H]3OC(=O)C(=C3c2cc1C)C

> <MMDid>
6932

> <Molecular_Formula>
C16H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.125595

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    5.2551  -13.0380    0.0000 C   0  0  1  0  0  0
    5.2585  -12.2484    0.0000 C   0  0  2  0  0  0
    5.9336  -13.4339    0.0000 C   0  0  1  0  0  0
    5.2467  -13.7926    0.0000 O   0  0
    4.5764  -13.4305    0.0000 C   0  0
    5.9405  -11.8560    0.0000 C   0  0  2  0  0  0
    4.5764  -11.8526    0.0000 C   0  0  2  0  0  0
    5.2516  -11.4560    0.0000 C   0  0
    6.6156  -13.0449    0.0000 C   0  0  2  0  0  0
    6.0164  -15.3305    0.0000 O   0  0
    6.6137  -13.8029    0.0000 C   0  0
    3.8944  -13.0380    0.0000 C   0  0
    4.5695  -14.2194    0.0000 C   0  0
    6.6191  -12.2553    0.0000 C   0  0  1  0  0  0
    5.9316  -10.9105    0.0000 O   0  0
    3.8944  -12.2484    0.0000 C   0  0
    4.5695  -11.0637    0.0000 O   0  0
    6.8053  -15.3305    0.0000 C   0  0
    7.4060  -13.8029    0.0000 C   0  0
    7.2957  -14.1987    0.0000 C   0  0
    7.3012  -11.8526    0.0000 O   0  0
    6.6137  -10.5284    0.0000 C   0  0
    3.8875  -10.6671    0.0000 C   0  0
    7.1949  -16.0056    0.0000 C   0  0
    7.1805  -14.6819    0.0000 O   0  0
    7.9839  -12.2484    0.0000 C   0  0
    7.4023  -10.5173    0.0000 C   0  0
    6.6102   -9.7395    0.0000 O   0  0
    3.2047  -11.0637    0.0000 C   0  0
    3.8840   -9.8816    0.0000 O   0  0
    7.9805  -15.9677    0.0000 C   0  0
    6.9915  -16.7635    0.0000 C   0  0
    8.6625  -11.8526    0.0000 O   0  0
    7.9805  -13.0380    0.0000 C   0  0
    7.8090  -11.1941    0.0000 C   0  0
    7.7899   -9.8244    0.0000 C   0  0
    8.2522  -16.7014    0.0000 C   0  0
    7.6426  -17.1945    0.0000 O   0  0
    8.5961  -11.1839    0.0000 N   0  0
    8.5799   -9.8126    0.0000 C   0  0
    8.9824  -10.4935    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  1
  7 16  1  0
  7 17  1  6
 10 18  1  0
 11 19  1  0
 11 20  1  0
 14 21  1  6
 15 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
 24 31  1  0
 24 32  2  0
 26 33  2  0
 26 34  1  0
 27 35  1  0
 27 36  2  0
 31 37  2  0
 32 38  1  0
 35 39  2  0
 36 40  1  0
 39 41  1  0
  9 11  1  1
  9 14  1  0
 12 16  1  0
 37 38  1  0
 40 41  2  0
M  END
> <Source_Id>
C09937

> <Synonyms>
Celapanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Celapanine

> <Canonical_Smiles>
CC1CC[C@H](OC(=O)C)[C@@]2(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)c5cocc5)[C@]12OC4(C)C

> <MMDid>
6933

> <Molecular_Formula>
C30H35NO10

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.226099

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.0034   -0.2034    0.0000 C   0  0
    0.0000    0.6241    0.0000 C   0  0
    0.7138   -0.6241    0.0000 C   0  0  2  0  0  0
   -0.7103   -0.6207    0.0000 C   0  0
   -0.7103    1.0379    0.0000 C   0  0
    0.7207    1.0345    0.0000 C   0  0  2  0  0  0
    1.4345   -0.2103    0.0000 C   0  0
    0.7103   -1.4517    0.0000 C   0  0
   -1.4310   -0.2034    0.0000 C   0  0
   -1.4310    0.6241    0.0000 C   0  0
   -0.7103    1.8655    0.0000 O   0  0
    1.4379    0.6172    0.0000 C   0  0
    0.7241    1.8621    0.0000 C   0  0
   -0.0103   -1.8621    0.0000 C   0  0
    1.4276   -1.8690    0.0000 C   0  0
   -2.1517   -0.6207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  1
  8 14  1  0
  8 15  1  0
  9 16  1  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C09938

> <Synonyms>
(+)-8-Hydroxycalamenene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-8-Hydroxycalamenene

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12

> <MMDid>
6934

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    4.5892  -11.8689    0.0000 C   0  0
    4.5858  -12.6964    0.0000 C   0  0
    5.3099  -11.4551    0.0000 O   0  0
    3.8720  -11.4516    0.0000 C   0  0
    5.3030  -13.1137    0.0000 C   0  0
    3.8720  -13.1102    0.0000 C   0  0
    6.0272  -11.8758    0.0000 C   0  0  1  0  0  0
    3.1582  -11.8689    0.0000 C   0  0
    6.0237  -12.7033    0.0000 C   0  0
    5.2996  -13.9378    0.0000 O   0  0
    3.1582  -12.6964    0.0000 C   0  0
    3.8754  -13.9344    0.0000 O   0  0
    2.4409  -11.4585    0.0000 O   0  0
    2.4444  -13.1102    0.0000 C   0  0
    6.7478  -11.4620    0.0000 C   0  0
    7.4616  -11.8792    0.0000 C   0  0
    6.7478  -10.6309    0.0000 C   0  0
    8.1823  -11.4654    0.0000 C   0  0
    7.4685  -10.2206    0.0000 C   0  0
    8.1858  -10.6378    0.0000 C   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 11 14  1  0
  7  9  1  0
  8 11  1  0
  7 15  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source_Id>
C09939

> <Synonyms>
Strobopinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Strobopinin

> <Canonical_Smiles>
Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccccc3

> <MMDid>
6935

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   -1.6483    1.0483    0.0000 C   0  0  2  0  0  0
   -1.6448    1.8828    0.0000 C   0  0  1  0  0  0
   -2.3690    0.6379    0.0000 C   0  0
   -0.9345    0.6379    0.0000 C   0  0
   -0.9759    2.3724    0.0000 N   0  0
   -2.3172    2.3724    0.0000 C   0  0
   -2.3690   -0.1931    0.0000 O   0  0
   -3.0897    1.0483    0.0000 O   0  0
   -0.2172    1.0448    0.0000 C   0  0
   -1.2310    3.1586    0.0000 C   0  0
   -2.0586    3.1621    0.0000 N   0  0
   -1.6517   -0.6069    0.0000 C   0  0
    0.5000    0.6310    0.0000 C   0  0
   -0.8172    3.8828    0.0000 N   0  0
   -1.6517   -1.4310    0.0000 C   0  0  1  0  0  0
    1.2207    1.0345    0.0000 C   0  0  2  0  0  0
   -0.9414   -1.8414    0.0000 C   0  0
   -2.3724   -1.8345    0.0000 C   0  0
    1.9345    0.6172    0.0000 C   0  0
    1.2138    1.8655    0.0000 C   0  0
   -0.2310   -1.4310    0.0000 C   0  0
    1.9276   -0.2103    0.0000 O   0  0
    0.4828   -1.8448    0.0000 C   0  0
    1.2069   -0.6172    0.0000 C   0  0
    1.2000   -1.4414    0.0000 C   0  0  1  0  0  0
    0.4828   -0.1966    0.0000 O   0  0
    1.9172   -1.8621    0.0000 C   0  0  1  0  0  0
    2.1724   -2.6517    0.0000 N   0  0
    2.5897   -1.3759    0.0000 C   0  0
    3.0035   -2.6517    0.0000 C   0  0
    3.2586   -1.8621    0.0000 N   0  0
    3.4103   -3.3621    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  1
 16 19  1  0
 16 20  1  1
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 25 23  1  1
 24 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 28 30  2  0
 29 31  1  0
 30 32  1  0
 10 11  1  0
 24 25  1  0
 30 31  1  0
M  END
> <Source_Id>
C09940

> <Synonyms>
Chaksine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chaksine

> <Canonical_Smiles>
C[C@@H]1CCC[C@H]([C@@H]2CNC(=N2)N)C(=O)OC[C@H](C)CCC[C@H]([C@@H]3CNC(=N3)N)C(=O)OC1

> <MMDid>
6936

> <Molecular_Formula>
C22H38N6O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.295454

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
    6.6897   -5.6940    0.0000 C   0  0
    7.4069   -5.2767    0.0000 C   0  0
    5.9759   -5.2802    0.0000 C   0  0
    7.1103   -6.4043    0.0000 C   0  0
    6.2828   -6.4043    0.0000 C   0  0
    7.4035   -4.4457    0.0000 C   0  0
    8.1276   -5.6836    0.0000 O   0  0
    5.9655   -4.4560    0.0000 C   0  0
    5.2621   -5.6974    0.0000 O   0  0
    7.9414   -6.4043    0.0000 C   0  0
    5.4517   -6.4043    0.0000 C   0  0
    6.6828   -4.0353    0.0000 C   0  0
    8.1207   -4.0353    0.0000 C   0  0
    5.2448   -4.0457    0.0000 C   0  0
    8.3586   -7.1216    0.0000 C   0  0
    5.0414   -7.1216    0.0000 C   0  0
    6.6793   -3.2043    0.0000 O   0  0
    8.8276   -4.4526    0.0000 C   0  0
    8.1207   -3.2043    0.0000 O   0  0
    4.4483   -4.2595    0.0000 C   0  0  2  0  0  0
    9.1828   -7.1216    0.0000 C   0  0
    7.9414   -7.8422    0.0000 C   0  0
    4.2172   -7.1216    0.0000 C   0  0
    5.4517   -7.8422    0.0000 C   0  0
    8.8276   -5.2802    0.0000 C   0  0
    9.5448   -4.0353    0.0000 C   0  0
    3.6603   -4.0071    0.0000 C   0  0  2  0  0  0
    4.4517   -5.0871    0.0000 C   0  0  1  0  0  0
    9.5448   -5.6940    0.0000 C   0  0
   10.2655   -4.4526    0.0000 C   0  0
    3.1828   -4.6767    0.0000 C   0  0
    3.2491   -3.2898    0.0000 C   0  0
    3.6690   -5.3422    0.0000 C   0  0
    5.2586   -4.8629    0.0000 C   0  0
    4.4586   -5.9147    0.0000 O   0  0
   10.2655   -5.2802    0.0000 C   0  0
    3.6658   -2.5708    0.0000 C   0  0
    2.4227   -3.2886    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  2  0
 20 14  1  1
 15 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  1  0
 18 25  2  0
 18 26  1  0
 20 27  1  0
 20 28  1  0
 25 29  1  0
 26 30  2  0
 27 31  1  0
 27 32  1  6
 28 33  1  0
 28 34  1  6
 28 35  1  1
 29 36  2  0
 32 37  1  0
 32 38  2  0
  8 12  1  0
 30 36  1  0
 31 33  1  0
M  END
> <Source_Id>
C09941

> <Synonyms>
Hypercalin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hypercalin B

> <Canonical_Smiles>
CC(=CCC1(CC=C(C)C)C(=C(C[C@@H]2[C@H](CC[C@]2(C)O)C(=C)C)C(=C(C(=O)c3ccccc3)C1=O)O)O)C

> <MMDid>
6937

> <Molecular_Formula>
C33H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.303225

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   15.9378  -14.9565    0.0000 C   0  0
   15.9620  -14.1323    0.0000 C   0  0
   16.6378  -15.3841    0.0000 C   0  0
   15.2068  -15.3461    0.0000 C   0  0
   16.6792  -13.7392    0.0000 C   0  0
   15.2585  -13.6909    0.0000 C   0  0
   17.3620  -14.9909    0.0000 C   0  0
   16.6171  -16.2116    0.0000 O   0  0
   14.5033  -14.9116    0.0000 C   0  0
   15.1826  -16.1772    0.0000 O   0  0
   17.3827  -14.1703    0.0000 C   0  0
   14.5275  -14.0841    0.0000 C   0  0
   18.0620  -15.4185    0.0000 C   0  0  2  0  0  0
   14.4516  -16.5703    0.0000 C   0  0
   18.1033  -13.7737    0.0000 C   0  0
   13.8240  -13.6427    0.0000 O   0  0
   18.7861  -15.0289    0.0000 O   0  0
   18.0413  -16.2496    0.0000 C   0  0
   18.8068  -14.2047    0.0000 C   0  0  1  0  0  0
   13.0930  -14.0358    0.0000 C   0  0
   19.5344  -13.8116    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 16 20  1  0
 19 21  1  6
  7 11  1  0
  9 12  1  0
 17 19  1  0
M  END
> <Source_Id>
C09942

> <Synonyms>
Karwinaphthol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Karwinaphthol B

> <Canonical_Smiles>
COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1

> <MMDid>
6938

> <Molecular_Formula>
C17H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.13616

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    8.4525   -9.8152    0.0000 C   0  0  2  0  0  0
    7.7650  -10.2103    0.0000 C   0  0  1  0  0  0
    9.1358  -10.2103    0.0000 C   0  0  2  0  0  0
    8.4456   -9.0147    0.0000 C   0  0  1  0  0  0
    8.4456  -10.6124    0.0000 C   0  0
    7.7615  -11.0082    0.0000 C   0  0  1  0  0  0
    7.1809   -9.6849    0.0000 N   0  0
    9.1392  -11.0082    0.0000 C   0  0  2  0  0  0
    9.7267   -9.6815    0.0000 C   0  0
    7.4967   -8.9595    0.0000 C   0  0
    9.4040   -8.9560    0.0000 C   0  0
    8.4559  -11.4068    0.0000 C   0  0  2  0  0  0
    7.7669  -11.7743    0.0000 O   0  0
    6.3803   -9.6815    0.0000 C   0  0
    9.1337  -11.7743    0.0000 C   0  0
    8.4594  -12.1315    0.0000 C   0  0
    9.8212  -12.1728    0.0000 O   0  0
    7.7650  -12.5266    0.0000 C   0  0
    9.1427  -12.5232    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
 12 16  1  6
 15 17  2  0
 16 18  1  0
 16 19  1  0
  7 10  1  0
  8 12  1  0
  9 11  1  0
 13 15  1  0
M  END
> <Source_Id>
C09943

> <Synonyms>
Dendrobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dendrobine

> <Canonical_Smiles>
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]3CC[C@@H]4CN(C)[C@H]2[C@]34C

> <MMDid>
6939

> <Molecular_Formula>
C16H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.188529

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
   15.2556  -14.3561    0.0000 C   0  0
   14.5349  -13.9492    0.0000 C   0  0
   15.2590  -15.1837    0.0000 C   0  0
   15.9728  -13.9389    0.0000 C   0  0
   13.8211  -14.3630    0.0000 C   0  0
   14.5384  -13.1217    0.0000 C   0  0
   14.5453  -15.6010    0.0000 C   0  0
   15.9763  -15.5941    0.0000 C   0  0
   16.6832  -14.3527    0.0000 C   0  0
   15.9625  -13.1148    0.0000 C   0  0
   13.8246  -15.1906    0.0000 C   0  0
   13.1004  -13.9492    0.0000 C   0  0
   13.8211  -12.7044    0.0000 C   0  0
   14.5487  -16.4251    0.0000 C   0  0  3  0  0  0
   15.9797  -16.4182    0.0000 C   0  0  3  0  0  0
   17.4004  -13.9355    0.0000 C   0  0
   16.6832  -15.1803    0.0000 O   0  0
   16.6763  -12.6941    0.0000 C   0  0
   13.1004  -13.1217    0.0000 C   0  0
   12.3832  -14.3630    0.0000 O   0  0
   13.8211  -11.8768    0.0000 O   0  0
   15.2659  -16.8320    0.0000 O   0  0
   13.8349  -16.8424    0.0000 C   0  0
   16.6970  -16.8251    0.0000 C   0  0
   17.3935  -13.1079    0.0000 C   0  0
   18.1211  -14.3424    0.0000 C   0  0
   11.6625  -13.9527    0.0000 C   0  0
   13.1039  -11.4630    0.0000 C   0  0
   18.1039  -12.6872    0.0000 C   0  0
   18.8349  -13.9217    0.0000 C   0  0
   18.1280  -15.1699    0.0000 O   0  0
   18.8211  -13.0975    0.0000 C   0  0
   19.5556  -14.3217    0.0000 C   0  0
   19.5315  -12.6699    0.0000 C   0  0
   20.2659  -13.9010    0.0000 C   0  0
   19.5694  -15.1527    0.0000 O   0  0
   20.2522  -13.0768    0.0000 C   0  0  3  0  0  0
   20.9659  -12.6492    0.0000 C   0  0
   20.2453  -12.2458    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  2  0
 12 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 14 23  1  4
 15 24  1  4
 16 25  2  0
 16 26  1  0
 20 27  1  0
 21 28  1  0
 25 29  1  0
 26 30  2  0
 26 31  1  0
 29 32  2  0
 30 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  2  0
 34 37  1  0
 37 38  1  4
 37 39  1  4
  7 11  2  0
 13 19  1  0
 15 22  1  0
 18 25  1  0
 30 32  1  0
 35 37  1  0
M  END
> <Source_Id>
C09944

> <Synonyms>
Karwinskione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Karwinskione

> <Canonical_Smiles>
COc1cc(OC)c2cc3C(C)OC(C)Cc3c(c4ccc5cc6CC(C)(O)CC(=O)c6c(O)c5c4O)c2c1

> <MMDid>
6940

> <Molecular_Formula>
C32H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.214805

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   10.2539   -8.0829    0.0000 C   0  0  2  0  0  0
    9.5366   -7.6656    0.0000 N   0  0
   10.2138   -8.9052    0.0000 C   0  0
   10.9746   -7.6725    0.0000 C   0  0
    9.5401   -6.8380    0.0000 C   0  0  2  0  0  0
    8.8228   -8.0794    0.0000 C   0  0
   10.9780   -6.8449    0.0000 C   0  0
   10.2608   -6.4242    0.0000 C   0  0  1  0  0  0
    8.8228   -6.4208    0.0000 C   0  0
    8.1056   -7.6656    0.0000 C   0  0  2  0  0  0
   10.2539   -5.5932    0.0000 C   0  0
    8.1056   -6.8380    0.0000 C   0  0
    7.3849   -8.0760    0.0000 C   0  0
    9.5226   -9.3539    0.0000 C   0  0
    9.7387  -10.1493    0.0000 O   0  0
   10.5622  -10.1882    0.0000 C   0  0
   10.8523   -9.4167    0.0000 C   0  0
  2  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  1
  7  8  1  0
 10 12  1  0
 14 15  1  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  3 14  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
M  END
> <Source_Id>
C09945

> <Synonyms>
Deoxynupharidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxynupharidine

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@H](C)CC[C@H](N2C1)c3cocc3

> <MMDid>
6941

> <Molecular_Formula>
C15H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.177964

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0000    0.2759    0.0000 C   0  0  3  0  0  0
   -0.7207   -0.1379    0.0000 C   0  0
    0.7172   -0.1379    0.0000 C   0  0
    0.0000    1.1035    0.0000 C   0  0
    0.7207    0.6931    0.0000 O   0  0
   -1.4379    0.2759    0.0000 C   0  0
   -0.7138   -0.9655    0.0000 C   0  0
    0.7172   -0.9621    0.0000 C   0  0
    1.4345    0.2690    0.0000 C   0  0
   -0.7207    1.5207    0.0000 C   0  0
   -1.4379    1.1035    0.0000 O   0  0
   -2.1517   -0.1379    0.0000 O   0  0
    0.0069   -1.3793    0.0000 N   0  0
    1.4379   -1.3759    0.0000 C   0  0
    2.1483   -0.1414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  4
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 11  1  0
M  END
> <Source_Id>
C09946

> <Synonyms>
Enicoflavine
 3-(Aminomethylene)-alpha-ethenyltetrahydro-4-hydroxy-2-oxo-2H-pyran- 4-acetaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enicoflavine

> <Canonical_Smiles>
N\C=C/1\C(=O)OCCC1(O)C(C=C)C=O

> <MMDid>
6942

> <Molecular_Formula>
C10H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.084459

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   17.0268  -14.8991    0.0000 C   0  0  1  0  0  0
   17.0268  -15.7267    0.0000 C   0  0
   17.7441  -14.4853    0.0000 O   0  0
   16.3096  -14.4888    0.0000 C   0  0
   17.7441  -16.1405    0.0000 C   0  0
   18.4613  -14.8957    0.0000 C   0  0
   15.5924  -14.9026    0.0000 C   0  0
   18.4613  -15.7233    0.0000 C   0  0
   17.7441  -16.9716    0.0000 O   0  0
   19.1751  -14.4819    0.0000 O   0  0
   14.8786  -14.4957    0.0000 C   0  0
   18.4648  -17.3819    0.0000 C   0  0
   14.8786  -13.6647    0.0000 C   0  0
   14.1648  -14.9060    0.0000 C   0  0
   14.1648  -13.2474    0.0000 C   0  0
   13.4475  -14.4957    0.0000 C   0  0
   13.4475  -13.6647    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
  6  8  1  0
 16 17  2  0
M  END
> <Source_Id>
C09947

> <Synonyms>
Kawain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kawain

> <Canonical_Smiles>
COC1=CC(=O)O[C@H](C1)\C=C\c2ccccc2

> <MMDid>
6943

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
    9.0329   -7.4977    0.0000 C   0  0
    8.2053   -7.4977    0.0000 C   0  0
    7.7915   -8.2115    0.0000 C   0  0
    6.9639   -8.2115    0.0000 C   0  0
    8.2087   -8.9322    0.0000 C   0  0
    6.5501   -8.9288    0.0000 C   0  0
    5.7260   -8.9288    0.0000 C   0  0
    5.3122   -9.6460    0.0000 C   0  0
    4.4880   -9.6460    0.0000 C   0  0
    5.7294  -10.3633    0.0000 C   0  0
    9.4516   -6.7852    0.0000 C   0  0  1  0  0  0
   10.1689   -6.3749    0.0000 C   0  0
    8.7378   -6.3714    0.0000 C   0  0
    9.8758   -7.4990    0.0000 C   0  0
   10.1723   -5.5507    0.0000 C   0  0
   10.8861   -6.7921    0.0000 O   0  0
    8.7413   -5.5473    0.0000 C   0  0
    8.0171   -6.7818    0.0000 O   0  0
   10.7033   -7.4956    0.0000 C   0  0
    9.4585   -5.1335    0.0000 C   0  0
   10.8861   -5.1370    0.0000 C   0  0
    8.0240   -5.1266    0.0000 C   0  0
   11.1206   -8.2128    0.0000 C   0  0
    9.4585   -4.3025    0.0000 O   0  0
   11.6033   -5.5542    0.0000 C   0  0
   10.8895   -4.3094    0.0000 O   0  0
    7.3102   -5.5370    0.0000 C   0  0
   11.9516   -8.2094    0.0000 C   0  0
   10.7137   -8.9335    0.0000 C   0  0
   11.5999   -6.3818    0.0000 C   0  0
   12.3171   -5.1404    0.0000 C   0  0
    6.5964   -5.1197    0.0000 C   0  0
   12.3137   -6.7990    0.0000 C   0  0
   13.0344   -5.5576    0.0000 C   0  0
    5.8792   -5.5335    0.0000 C   0  0
    6.5964   -4.2921    0.0000 C   0  0
   13.0344   -6.3887    0.0000 C   0  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  1  0
 12 16  2  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 17 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 25 30  2  0
 25 31  1  0
 27 32  2  0
 30 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
 33 37  2  0
 17 20  1  0
 34 37  1  0
 11  1  1  6
M  END
> <Source_Id>
C09948

> <Synonyms>
Kolanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kolanone

> <Canonical_Smiles>
CC(=CCC\C(=C\C[C@]1(CC=C(C)C)C(=C(CC=C(C)C)C(=C(C(=O)c2ccccc2)C1=O)O)O)\C)C

> <MMDid>
6944

> <Molecular_Formula>
C33H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.30831

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
    0.0897    0.0517    0.0000 C   0  0
    0.0931    0.8828    0.0000 C   0  0
   -0.6207   -0.3621    0.0000 C   0  0  1  0  0  0
    0.8034   -0.3621    0.0000 N   0  0
   -0.6207    1.2966    0.0000 C   0  0  2  0  0  0
    0.8103    1.2931    0.0000 C   0  0
   -1.3414    0.0517    0.0000 C   0  0
   -0.6310   -1.1897    0.0000 C   0  0
    1.5241    0.0448    0.0000 C   0  0
   -1.3414    0.8828    0.0000 C   0  0
   -0.6310    2.1276    0.0000 C   0  0
    1.5276    0.8759    0.0000 C   0  0
   -1.3517   -1.6035    0.0000 C   0  0
    0.0862   -1.6069    0.0000 C   0  0
   -0.6345   -2.0172    0.0000 O   0  0
    2.2379   -0.3655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  2  0
  8 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C09949

> <Synonyms>
Fabianine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fabianine

> <Canonical_Smiles>
C[C@H]1CC[C@H](c2nc(C)ccc12)C(C)(C)O

> <MMDid>
6945

> <Molecular_Formula>
C14H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.162314

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.0793   -0.3759    0.0000 C   0  0
   -0.6379    0.0345    0.0000 C   0  0
    0.8000    0.0276    0.0000 C   0  0
    0.0724   -1.2034    0.0000 O   0  0
   -0.6345    0.8621    0.0000 C   0  0
   -1.3448   -0.3793    0.0000 C   0  0
    0.8034    0.8586    0.0000 C   0  0
    1.5103   -0.3897    0.0000 C   0  0
    0.7828   -1.6241    0.0000 C   0  0
    0.0862    1.2759    0.0000 C   0  0
   -1.3448    1.2793    0.0000 C   0  0
   -2.0655    0.0345    0.0000 C   0  0
    1.5035   -1.2138    0.0000 C   0  0
    1.1966   -2.3379    0.0000 C   0  0
    0.3655   -2.3379    0.0000 C   0  0
    0.0897    2.1069    0.0000 O   0  0
   -2.0655    0.8621    0.0000 C   0  0
    0.8103    2.5138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 16 18  1  0
  7 10  2  0
  9 13  1  0
 12 17  1  0
M  END
> <Source_Id>
C09950

> <Synonyms>
Lapachenole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lapachenole

> <Canonical_Smiles>
COc1cc2C=CC(C)(C)Oc2c3ccccc13

> <MMDid>
6946

> <Molecular_Formula>
C16H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.11503

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   15.5978  -14.1047    0.0000 C   0  0
   16.3116  -13.6875    0.0000 C   0  0
   15.6013  -14.9358    0.0000 C   0  0
   14.8737  -13.6909    0.0000 C   0  0
   17.0254  -14.1013    0.0000 C   0  0
   16.3116  -12.8599    0.0000 O   0  0
   14.8840  -15.3496    0.0000 C   0  0
   16.3220  -15.3427    0.0000 O   0  0
   14.1599  -14.1116    0.0000 C   0  0
   14.8703  -12.8634    0.0000 O   0  0
   17.7427  -13.6841    0.0000 C   0  0
   17.0254  -14.9289    0.0000 C   0  0
   14.1634  -14.9427    0.0000 C   0  0
   18.4634  -14.1013    0.0000 C   0  0
   17.7427  -15.3427    0.0000 C   0  0
   13.4496  -15.3565    0.0000 O   0  0
   18.4634  -14.9289    0.0000 C   0  0
   19.1772  -13.6841    0.0000 O   0  0
   19.1772  -15.3427    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  7 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 17 19  1  0
  9 13  2  0
 15 17  2  0
M  END
> <Source_Id>
C09951

> <Synonyms>
Maclurin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maclurin

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1

> <MMDid>
6947

> <Molecular_Formula>
C13H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.04774

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   14.0845  -14.5108    0.0000 C   0  0
   14.0845  -13.6797    0.0000 C   0  0
   14.8052  -14.9211    0.0000 C   0  0
   13.2948  -14.7625    0.0000 O   0  0
   14.8052  -13.2625    0.0000 C   0  0
   13.2983  -13.4246    0.0000 O   0  0
   15.5224  -14.5108    0.0000 C   0  0
   12.8086  -14.0901    0.0000 C   0  0
   15.5224  -13.6797    0.0000 C   0  0
   16.2362  -14.9211    0.0000 C   0  0
   16.9534  -14.5142    0.0000 C   0  0
   17.6672  -14.9246    0.0000 C   0  0  1  0  0  0
   17.6672  -15.7522    0.0000 C   0  0
   18.3810  -14.5142    0.0000 O   0  0
   18.3810  -16.1694    0.0000 C   0  0
   19.0983  -14.9280    0.0000 C   0  0
   19.0983  -15.7556    0.0000 C   0  0
   18.3776  -17.0004    0.0000 O   0  0
   19.8190  -14.5177    0.0000 O   0  0
   19.0983  -17.4142    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  2  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 18 20  1  0
  6  8  1  0
  7  9  1  0
 16 17  1  0
M  END
> <Source_Id>
C09952

> <Synonyms>
Methysticin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methysticin

> <Canonical_Smiles>
COC1=CC(=O)O[C@H](C1)\C=C\c2ccc3OCOc3c2

> <MMDid>
6948

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -0.1862    0.0966    0.0000 C   0  0
   -0.1897   -0.7310    0.0000 C   0  0
    0.5345    0.5103    0.0000 C   0  0  2  0  0  0
   -0.9000    0.5138    0.0000 C   0  0
   -0.9000   -1.1448    0.0000 C   0  0
    0.5276   -1.1483    0.0000 C   0  0
    1.2483    0.0862    0.0000 C   0  0  2  0  0  0
    0.7138    1.3207    0.0000 O   0  0
   -1.6207    0.0966    0.0000 C   0  0
   -1.6207   -0.7310    0.0000 C   0  0
   -0.8966   -1.9759    0.0000 O   0  0
    1.2448   -0.7379    0.0000 O   0  0
    0.5241   -1.9759    0.0000 O   0  0
    1.8690    0.6379    0.0000 C   0  0
    1.5379    1.3966    0.0000 C   0  0  2  0  0  0
   -2.3379    0.5138    0.0000 O   0  0
   -2.3379   -1.1448    0.0000 O   0  0
    2.2517    1.8172    0.0000 C   0  0
   -3.0586    0.0966    0.0000 C   0  0
   -3.0586   -0.7345    0.0000 C   0  0
    2.9724    1.4138    0.0000 C   0  0
    3.6862    1.8310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  0
  9 16  1  0
 10 17  1  0
 15 18  1  1
 16 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
  7 12  1  0
  9 10  1  0
 14 15  1  0
M  END
> <Source_Id>
C09953

> <Synonyms>
Monocerin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monocerin

> <Canonical_Smiles>
CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1

> <MMDid>
6949

> <Molecular_Formula>
C16H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.12599

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    8.3005   -7.2120    0.0000 C   0  0
    8.2971   -6.3809    0.0000 C   0  0
    9.0212   -7.6258    0.0000 C   0  0
    7.5833   -7.6258    0.0000 C   0  0
    9.0143   -5.9671    0.0000 C   0  0
    7.5833   -5.9671    0.0000 C   0  0
    9.7385   -7.2051    0.0000 C   0  0
    9.0247   -8.4533    0.0000 O   0  0
    6.8626   -7.2120    0.0000 C   0  0
    7.5867   -8.4568    0.0000 O   0  0
    9.7316   -6.3775    0.0000 C   0  0
    6.8626   -6.3809    0.0000 C   0  0
   10.4557   -7.6120    0.0000 C   0  0
   10.4385   -5.9602    0.0000 C   0  0
   11.1661   -7.1913    0.0000 C   0  0
   10.4626   -8.4430    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
  7 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C09954

> <Synonyms>
Nepodin
 Musizin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nepodin

> <Canonical_Smiles>
CC(=O)c1c(C)cc2cccc(O)c2c1O

> <MMDid>
6950

> <Molecular_Formula>
C13H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.078645

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   14.2431   -6.6712    0.0000 C   0  0
   14.2500   -7.4988    0.0000 C   0  0
   13.5259   -6.2609    0.0000 C   0  0
   14.9534   -6.2540    0.0000 C   0  0
   13.5328   -7.9161    0.0000 C   0  0
   14.9707   -7.9057    0.0000 C   0  0
   12.8121   -6.6747    0.0000 C   0  0
   13.5224   -5.4299    0.0000 Cl  0  0
   15.6741   -6.6574    0.0000 C   0  0  2  0  0  0
   12.8190   -7.5057    0.0000 C   0  0
   13.5397   -8.7471    0.0000 O   0  0
   15.6810   -7.4816    0.0000 O   0  0
   14.9776   -8.7333    0.0000 O   0  0
   16.3879   -6.2367    0.0000 C   0  0
   12.1017   -7.9161    0.0000 C   0  0
   11.3845   -7.4988    0.0000 N   0  0
   12.0983   -8.7471    0.0000 O   0  0
   10.6672   -7.9126    0.0000 C   0  0  1  0  0  0
    9.9534   -7.4954    0.0000 C   0  0
   10.6638   -8.7436    0.0000 C   0  0
    9.2362   -7.9092    0.0000 C   0  0
    9.9431   -9.1505    0.0000 O   0  0
   11.3810   -9.1574    0.0000 O   0  0
    8.5224   -7.4919    0.0000 C   0  0
    9.2362   -8.7368    0.0000 C   0  0
    7.8017   -7.9092    0.0000 C   0  0
    8.5224   -9.1505    0.0000 C   0  0
    7.8017   -8.7368    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  9 14  1  1
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  6
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 21 25  2  0
 24 26  2  0
 25 27  1  0
 26 28  1  0
  7 10  1  0
  9 12  1  0
 27 28  2  0
M  END
> <Source_Id>
C09955

> <Synonyms>
Ochratoxin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ochratoxin A

> <Canonical_Smiles>
C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1

> <MMDid>
6951

> <Molecular_Formula>
C20H18ClNO6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.08226671

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
   16.3167  -14.9607    0.0000 C   0  0  1  0  0  0
   15.5994  -15.3702    0.0000 C   0  0
   16.3167  -14.1365    0.0000 C   0  0  2  0  0  0
   17.0306  -15.3754    0.0000 C   0  0  1  0  0  0
   14.8856  -14.9589    0.0000 C   0  0
   15.5960  -16.1944    0.0000 C   0  0
   15.5993  -13.7184    0.0000 C   0  0
   17.0304  -13.7133    0.0000 O   0  0
   17.7546  -14.9555    0.0000 C   0  0
   17.0271  -16.2030    0.0000 C   0  0
   14.8856  -14.1347    0.0000 C   0  0
   14.1752  -15.3649    0.0000 C   0  0
   16.3098  -16.6125    0.0000 C   0  0
   14.8788  -16.6074    0.0000 C   0  0
   15.5993  -12.8942    0.0000 C   0  0
   17.7511  -14.1279    0.0000 C   0  0
   18.4753  -15.3633    0.0000 C   0  0
   14.1717  -13.7200    0.0000 C   0  0
   14.1717  -16.1926    0.0000 C   0  0
   13.4579  -14.9502    0.0000 O   0  0
   16.3065  -17.4436    0.0000 O   0  0
   14.8753  -17.4384    0.0000 O   0  0
   14.8889  -12.4829    0.0000 C   0  0
   18.4614  -13.7047    0.0000 C   0  0
   19.1890  -14.9435    0.0000 C   0  0
   14.1716  -12.8925    0.0000 C   0  0
   14.8888  -11.6519    0.0000 O   0  0
   19.1821  -14.1159    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  2  0
 14 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  2  0
 18 26  2  0
 23 27  1  0
 24 28  2  0
  7 11  2  0
  9 16  2  0
 10 13  1  0
 14 19  2  0
 23 26  1  0
 25 28  1  0
M  END
> <Source_Id>
C09956

> <Synonyms>
Ohioensin-A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ohioensin-A

> <Canonical_Smiles>
Oc1ccc2c(c1)[C@@H]3Oc4ccccc4[C@H]5CC(=O)c6c(O)cc(O)c2c6[C@@H]35

> <MMDid>
6952

> <Molecular_Formula>
C23H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.099775

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.5241    0.2207    0.0000 C   0  0
   -0.1966   -0.1862    0.0000 C   0  0
    0.5276    1.0483    0.0000 C   0  0
    1.2414   -0.2000    0.0000 C   0  0
   -0.9103    0.2310    0.0000 C   0  0
   -0.2069   -1.0103    0.0000 C   0  0
   -0.1862    1.4690    0.0000 C   0  0
    1.2310   -1.0276    0.0000 C   0  0
   -0.9034    1.0586    0.0000 O   0  0
   -1.6276   -0.1690    0.0000 O   0  0
    0.5069   -1.4345    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C09957

> <Synonyms>
Gentianadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentianadine

> <Canonical_Smiles>
O=C1OCCc2ccncc12

> <MMDid>
6953

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   15.6108  -12.9837    0.0000 C   0  0
   15.6142  -13.8113    0.0000 C   0  0
   16.3280  -12.5665    0.0000 C   0  0
   14.9004  -12.5699    0.0000 C   0  0
   16.3349  -14.2251    0.0000 C   0  0
   14.9004  -14.2286    0.0000 C   0  0
   17.0487  -12.9768    0.0000 C   0  0
   14.1797  -12.9837    0.0000 C   0  0
   17.0522  -13.8079    0.0000 O   0  0
   16.3384  -15.0561    0.0000 O   0  0
   14.1797  -13.8113    0.0000 C   0  0
   14.9004  -15.0596    0.0000 O   0  0
   17.7625  -12.5665    0.0000 C   0  0
   13.4591  -12.5699    0.0000 O   0  0
   18.4797  -12.9803    0.0000 C   0  0  2  0  0  0
   19.1901  -12.5699    0.0000 C   0  0
   18.4763  -13.8079    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
  7  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C09958

> <Synonyms>
Orthosporin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orthosporin

> <Canonical_Smiles>
C[C@H](O)CC1=Cc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
6954

> <Molecular_Formula>
C12H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.068475

$$$$

  SciTegic01210910582D

 34 39  0  0  1  0            999 V2000
   10.4722   -9.5326    0.0000 O   0  0
    9.7809   -9.9223    0.0000 C   0  0
    9.7751  -10.7172    0.0000 C   0  0
    9.0995   -9.5255    0.0000 O   0  0
   10.4623  -11.1110    0.0000 C   0  0
    9.0892  -11.1116    0.0000 C   0  0
   10.4595  -11.9035    0.0000 C   0  0
    9.0928  -11.8999    0.0000 C   0  0
    9.7758  -12.2978    0.0000 C   0  0
   10.4773   -8.7201    0.0000 C   0  0
    9.8092   -7.8716    0.0000 C   0  0  2  0  0  0
    9.0665   -8.1536    0.0000 C   0  0  1  0  0  0
   10.5691   -8.0846    0.0000 C   0  0  1  0  0  0
    9.7712   -7.0806    0.0000 C   0  0  2  0  0  0
    8.5714   -7.5309    0.0000 C   0  0  1  0  0  0
    9.7764   -8.4737    0.0000 C   0  0
    8.3564   -8.5466    0.0000 O   0  0
   11.0133   -7.4247    0.0000 C   0  0  2  0  0  0
    9.0079   -6.8710    0.0000 O   0  0
   10.5181   -6.8020    0.0000 O   0  0
    9.3897   -7.2539    0.0000 C   0  0
    7.7622   -7.5293    0.0000 C   0  0
    7.6654   -8.9363    0.0000 C   0  0  2  0  0  0
   11.8279   -7.3970    0.0000 O   0  0
    6.9786   -8.5307    0.0000 O   0  0
    7.6524   -9.7288    0.0000 C   0  0  1  0  0  0
    6.2876   -8.9205    0.0000 C   0  0  1  0  0  0
    6.9643  -10.1202    0.0000 C   0  0  2  0  0  0
    8.3344  -10.1355    0.0000 O   0  0
    6.2793   -9.7116    0.0000 C   0  0  2  0  0  0
    5.6056   -8.5179    0.0000 C   0  0
    6.9531  -10.9097    0.0000 O   0  0
    5.5901  -10.0985    0.0000 O   0  0
    4.8982   -8.9126    0.0000 O   0  0
  3  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8  9  2  0
  1 10  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 11 10  1  1
 12 15  1  0
 12 16  1  0
 12 17  1  1
 13 18  1  0
 14 19  1  6
 14 20  1  0
 15 21  1  6
 15 22  1  0
 23 17  1  1
 18 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 27 31  1  1
 28 32  1  1
 30 33  1  6
 13 16  1  6
 15 19  1  0
 18 20  1  0
 18 21  1  6
 28 30  1  0
  3  5  1  0
 31 34  1  0
M  END
> <Source_Id>
C09959

> <Synonyms>
Paeoniflorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paeoniflorin

> <Canonical_Smiles>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]4(COC(=O)c5ccccc5)[C@H]3C[C@]24O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <MMDid>
6955

> <Molecular_Formula>
C23H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.163165

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.0759   -0.2897    0.0000 C   0  0
    0.6448    0.1241    0.0000 C   0  0
   -0.7931    0.1241    0.0000 C   0  0
   -0.0690   -1.1207    0.0000 C   0  0
    0.6448    0.9517    0.0000 C   0  0
    1.3655   -0.2862    0.0000 O   0  0
   -0.7931    0.9517    0.0000 O   0  0
   -1.5069   -0.2897    0.0000 O   0  0
    0.6517   -1.5310    0.0000 N   0  0
   -0.0759    1.3690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 10  1  0
M  END
> <Source_Id>
C09960

> <Synonyms>
Gentianaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentianaine

> <Canonical_Smiles>
N\C=C\1/C(=O)CCOC1=O

> <MMDid>
6956

> <Molecular_Formula>
C6H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.042594

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0552    0.0000 C   0  0
   -0.7172   -0.3552    0.0000 C   0  0
    0.0069    0.8793    0.0000 C   0  0  3  0  0  0
    0.7172   -0.3655    0.0000 C   0  0
   -1.4345    0.0621    0.0000 C   0  0
   -0.7310   -1.1793    0.0000 C   0  0
   -0.7103    1.3000    0.0000 C   0  0
    0.7276    1.3000    0.0000 C   0  0
    0.7069   -1.1966    0.0000 C   0  0
    1.4379    0.0379    0.0000 C   0  0
   -1.4276    0.8897    0.0000 O   0  0
   -2.1517   -0.3379    0.0000 O   0  0
   -0.0172   -1.6035    0.0000 N   0  0
    1.4448    0.8897    0.0000 O   0  0
    2.1483   -0.3793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  4
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  8 14  1  0
 10 15  2  0
  7 11  1  0
  9 13  1  0
M  END
> <Source_Id>
C09961

> <Synonyms>
Gentianamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentianamine

> <Canonical_Smiles>
OCC1COC(=O)c2cncc(C=C)c12

> <MMDid>
6957

> <Molecular_Formula>
C11H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.073894

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.0552    0.3276    0.0000 C   0  0
   -0.6655   -0.0828    0.0000 C   0  0
    0.7690   -0.0966    0.0000 C   0  0
    0.0586    1.1552    0.0000 C   0  0
   -1.3793    0.3345    0.0000 C   0  0
   -0.6759   -0.9103    0.0000 C   0  0
    0.7586   -0.9276    0.0000 C   0  0  3  0  0  0
    1.4931    0.3138    0.0000 C   0  0
   -0.6552    1.5690    0.0000 C   0  0
   -1.3759    1.1621    0.0000 O   0  0
   -2.0966   -0.0690    0.0000 O   0  0
    0.0345   -1.3310    0.0000 N   0  0
    1.4724   -1.3379    0.0000 C   0  0
    2.2069   -0.1069    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  4
  8 14  2  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C09962

> <Synonyms>
Gentioflavine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentioflavine

> <Canonical_Smiles>
CC1NC=C2C(=O)OCCC2=C1C=O

> <MMDid>
6958

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   16.6727  -14.5763    0.0000 C   0  0
   16.6762  -15.4031    0.0000 C   0  0
   15.9624  -14.1591    0.0000 C   0  0
   17.3858  -14.1591    0.0000 C   0  0
   15.9624  -15.8094    0.0000 C   0  0
   17.3927  -15.8059    0.0000 C   0  0
   15.2458  -14.5763    0.0000 C   0  0
   18.0988  -14.5694    0.0000 C   0  0
   17.3823  -13.3322    0.0000 C   0  0
   15.2458  -15.4031    0.0000 C   0  0
   15.9658  -16.6362    0.0000 O   0  0
   18.1023  -15.3962    0.0000 O   0  0
   17.3961  -16.6328    0.0000 O   0  0
   14.5328  -14.1591    0.0000 O   0  0
   18.8120  -14.1522    0.0000 C   0  0
   13.8163  -14.5763    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
 14 16  1  0
  7 10  2  0
  8 12  1  0
M  END
> <Source_Id>
C09963

> <Synonyms>
Polygonolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polygonolide

> <Canonical_Smiles>
COc1cc(O)c2C(=O)OC(=C(C)c2c1)C

> <MMDid>
6959

> <Molecular_Formula>
C12H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.07356

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.0517   -0.1103    0.0000 C   0  0
   -0.0517    0.7172    0.0000 C   0  0
    0.6655   -0.5241    0.0000 C   0  0
   -0.7000   -0.6345    0.0000 C   0  0
    0.6655    1.1276    0.0000 C   0  0
   -0.7069    1.2345    0.0000 C   0  0
    1.3793   -0.1103    0.0000 C   0  0
    0.6655   -1.3483    0.0000 O   0  0
   -1.5103   -0.4586    0.0000 C   0  0
   -0.5103   -1.4379    0.0000 O   0  0
    1.3793    0.7138    0.0000 C   0  0
   -1.5172    1.0448    0.0000 C   0  0
    2.0931   -0.5241    0.0000 O   0  0
   -1.8724    0.2897    0.0000 C   0  0
   -2.0207   -1.1035    0.0000 O   0  0
    2.0931    1.1276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  2  0
  9 15  1  0
 11 16  1  0
  7 11  1  0
 12 14  1  0
M  END
> <Source_Id>
C09964

> <Synonyms>
Purpurogallin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Purpurogallin

> <Canonical_Smiles>
OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O

> <MMDid>
6960

> <Molecular_Formula>
C11H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.037175

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   11.6974   -8.6096    0.0000 C   0  0  1  0  0  0
   12.4150   -8.1911    0.0000 C   0  0
   13.1257   -8.6016    0.0000 C   0  0
   13.8447   -8.1849    0.0000 C   0  0
   14.5602   -8.6042    0.0000 C   0  0
   15.2792   -8.1875    0.0000 C   0  0
   15.2794   -7.3580    0.0000 C   0  0
   14.5605   -6.9452    0.0000 C   0  0
   13.8415   -7.3577    0.0000 C   0  0
   15.9981   -6.9456    0.0000 O   0  0
   10.9777   -8.1947    0.0000 C   0  0
   11.6995   -9.4387    0.0000 O   0  0
   10.9837   -9.8605    0.0000 C   0  0  2  0  0  0
   10.2654   -9.4472    0.0000 O   0  0
   10.9809  -10.6888    0.0000 C   0  0  1  0  0  0
    9.5479   -9.8582    0.0000 C   0  0  1  0  0  0
   10.2633  -11.1039    0.0000 C   0  0  2  0  0  0
   11.6992  -11.1027    0.0000 O   0  0
    9.5485  -10.6864    0.0000 C   0  0  2  0  0  0
    8.8296   -9.4449    0.0000 C   0  0
   10.2639  -11.9322    0.0000 O   0  0
    8.8309  -11.1016    0.0000 O   0  0
    8.1119   -9.8593    0.0000 O   0  0
  3  4  1  0
  1 12  1  6
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1  2  1  0
  7 10  1  0
  2  3  1  0
  1 11  1  0
 13 14  1  0
 13 15  1  0
 13 12  1  1
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
 17 19  1  0
M  END
> <Source_Id>
C09965

> <Synonyms>
Rhododendrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhododendrin

> <Canonical_Smiles>
C[C@H](CCc1ccc(O)cc1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
6961

> <Molecular_Formula>
C16H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.152205

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   16.3384  -13.8076    0.0000 C   0  0  1  0  0  0
   17.0556  -14.2214    0.0000 C   0  0  2  0  0  0
   15.6246  -13.3904    0.0000 O   0  0
   16.3384  -14.6387    0.0000 C   0  0
   16.3384  -12.9801    0.0000 C   0  0
   17.7728  -13.8111    0.0000 C   0  0
   17.0522  -13.3904    0.0000 C   0  0
   14.9039  -13.8042    0.0000 C   0  0
   15.6177  -15.0490    0.0000 C   0  0  2  0  0  0
   17.0591  -12.5663    0.0000 C   0  0
   17.7728  -12.9835    0.0000 C   0  0  1  0  0  0
   18.6004  -13.8076    0.0000 C   0  0
   18.1797  -14.5249    0.0000 C   0  0
   14.9004  -14.6318    0.0000 C   0  0
   14.1901  -13.3870    0.0000 C   0  0
   15.6142  -15.8766    0.0000 C   0  0
   14.1901  -15.0456    0.0000 C   0  0
   13.4694  -13.8042    0.0000 C   0  0
   14.1901  -12.5594    0.0000 C   0  0
   16.3315  -16.2870    0.0000 C   0  0
   13.4694  -14.6318    0.0000 C   0  0
   14.1901  -15.8732    0.0000 O   0  0
   12.7522  -13.3870    0.0000 O   0  0
   17.0487  -15.8697    0.0000 C   0  0
   16.3349  -17.1180    0.0000 C   0  0
   12.7556  -15.0456    0.0000 C   0  0
   12.7556  -15.8732    0.0000 O   0  0
   13.4756  -12.1469    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  1
 14 17  1  0
 15 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 20 25  1  0
 21 26  1  0
 26 27  2  0
 11  7  1  6
  9 14  1  0
 10 11  1  0
 18 21  1  0
 19 28  2  0
M  END
> <Source_Id>
C09966

> <Synonyms>
Robustadial A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robustadial A

> <Canonical_Smiles>
CC(C)C[C@@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc4c(C=O)c(O)c(C=O)c(O)c14

> <MMDid>
6962

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    5.4167  -12.0297    0.0000 C   0  0  2  0  0  0
    5.4133  -12.8566    0.0000 C   0  0  2  0  0  0
    4.7029  -11.6167    0.0000 O   0  0
    4.6960  -13.2635    0.0000 C   0  0
    6.1263  -13.2704    0.0000 O   0  0
    3.9863  -12.0263    0.0000 C   0  0
    3.9829  -12.8497    0.0000 C   0  0
    4.6926  -14.0904    0.0000 O   0  0
    6.1228  -14.0973    0.0000 C   0  0
    3.2767  -11.6133    0.0000 C   0  0
    3.2767  -13.2635    0.0000 C   0  0
    6.8359  -14.5103    0.0000 C   0  0
    5.4064  -14.5069    0.0000 O   0  0
    2.5602  -12.0263    0.0000 C   0  0
    2.5602  -12.8497    0.0000 C   0  0
    3.2767  -14.0870    0.0000 O   0  0
    1.8436  -11.6133    0.0000 O   0  0
    6.1322  -11.6190    0.0000 C   0  0
    6.1332  -10.7967    0.0000 C   0  0
    6.8428  -12.0401    0.0000 C   0  0
    6.8497  -10.3898    0.0000 C   0  0
    7.5594  -11.6305    0.0000 C   0  0
    7.5628  -10.8036    0.0000 C   0  0
    6.8531   -9.5629    0.0000 O   0  0
    8.2793  -10.3932    0.0000 O   0  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  2  0
 11 16  1  0
 14 17  1  0
  6  7  2  0
 14 15  1  0
  1 18  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  2  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 22 23  2  0
M  END
> <Source_Id>
C09967

> <Synonyms>
Taxifolin 3-O-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxifolin 3-O-acetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
6963

> <Molecular_Formula>
C17H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.06887

$$$$

  SciTegic01210910582D

 34 35  0  0  0  0            999 V2000
   15.2807   -7.6293    0.0000 C   0  0
   16.2776   -7.0527    0.0000 C   0  0
   16.9740   -7.4582    0.0000 C   0  0
   16.2741   -6.2460    0.0000 C   0  0
   17.6788   -7.0492    0.0000 C   0  0
   16.9740   -8.2650    0.0000 O   0  0
   16.9706   -5.8447    0.0000 C   0  0
   15.5736   -5.8447    0.0000 O   0  0
   17.6753   -6.2426    0.0000 C   0  0
   18.3717   -7.4616    0.0000 C   0  0
   16.9706   -5.0379    0.0000 C   0  0
   18.3751   -5.8413    0.0000 O   0  0
   19.0689   -7.0561    0.0000 C   0  0
   16.2707   -4.6290    0.0000 O   0  0
   19.7694   -7.4651    0.0000 C   0  0
   20.4624   -7.0596    0.0000 C   0  0
   19.7659   -8.2719    0.0000 C   0  0
   14.2841   -7.0527    0.0000 C   0  0
   14.2841   -6.2426    0.0000 C   0  0
   13.5835   -7.4616    0.0000 C   0  0
   13.5835   -5.8447    0.0000 C   0  0
   12.8863   -7.0527    0.0000 C   0  0
   13.5870   -8.2684    0.0000 O   0  0
   12.8863   -6.2426    0.0000 C   0  0
   13.5870   -5.0345    0.0000 C   0  0
   12.1823   -7.4616    0.0000 C   0  0
   12.1823   -5.8413    0.0000 O   0  0
   12.1823   -8.2684    0.0000 O   0  0
   11.4859   -7.0527    0.0000 C   0  0
   14.9811   -5.8412    0.0000 O   0  0
   10.7763   -7.4619    0.0000 C   0  0
   18.3676   -8.2824    0.0000 O   0  0
   12.1793   -5.0204    0.0000 C   0  0
   11.4898   -6.2319    0.0000 C   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 24 27  1  0
 26 28  2  0
 26 29  1  0
 22 24  2  0
 11 14  2  0
 19 30  1  0
 18  1  1  0
 13 15  1  0
 29 31  1  0
 15 16  1  0
 10 32  2  0
 15 17  1  0
 27 33  1  0
  7  9  2  0
 29 34  1  0
M  END
> <Source_Id>
C09968

> <Synonyms>
Robustaol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robustaol A

> <Canonical_Smiles>
COc1c(C)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c(O)c1C(=O)C(C)C

> <MMDid>
6964

> <Molecular_Formula>
C25H30O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.188985

$$$$

  SciTegic01210910582D

 39 41  0  0  0  0            999 V2000
   15.6058  -15.5168    0.0000 C   0  0
   16.5943  -14.9444    0.0000 C   0  0
   17.2907  -15.3457    0.0000 C   0  0
   16.5908  -14.1418    0.0000 C   0  0
   17.9871  -14.9409    0.0000 C   0  0
   17.2907  -16.1483    0.0000 O   0  0
   17.2873  -13.7405    0.0000 C   0  0
   15.8944  -13.7405    0.0000 O   0  0
   17.9836  -14.1384    0.0000 C   0  0
   17.2873  -12.9379    0.0000 C   0  0
   18.6793  -13.7371    0.0000 O   0  0
   16.5874  -12.5332    0.0000 O   0  0
   14.6091  -14.9444    0.0000 C   0  0
   14.6091  -14.1384    0.0000 C   0  0
   13.9168  -15.3491    0.0000 C   0  0
   13.9168  -13.7405    0.0000 C   0  0
   13.2197  -14.9444    0.0000 C   0  0
   13.9203  -16.1517    0.0000 O   0  0
   13.2197  -14.1384    0.0000 C   0  0
   12.5198  -15.3491    0.0000 C   0  0
   12.5198  -13.7371    0.0000 O   0  0
   12.5198  -16.1517    0.0000 O   0  0
   11.8276  -14.9444    0.0000 C   0  0
   15.3020  -13.7370    0.0000 O   0  0
   11.1222  -15.3493    0.0000 C   0  0
   11.8315  -14.1277    0.0000 C   0  0
   13.5042  -13.0375    0.0000 C   0  0
   14.3209  -13.0375    0.0000 C   0  0
   17.9939  -12.5304    0.0000 C   0  0
   17.9925  -11.7169    0.0000 C   0  0
   18.6992  -11.3095    0.0000 C   0  0
   19.4090  -11.7187    0.0000 C   0  0
   19.4079  -12.5354    0.0000 C   0  0
   18.6971  -12.9428    0.0000 C   0  0
   19.3875  -14.1458    0.0000 C   0  0
   20.0917  -13.7375    0.0000 C   0  0
   20.7959  -14.1458    0.0000 C   0  0
   20.7949  -14.9625    0.0000 C   0  0
   21.5025  -13.7383    0.0000 C   0  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
 17 19  2  0
  7  9  2  0
 14 24  1  0
 13  1  1  0
  2  1  1  0
 23 25  1  0
 23 26  1  0
  2  3  1  0
 16 27  1  0
  2  4  2  0
 16 28  1  0
  3  5  2  0
 10 29  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  9 11  1  0
 11 35  1  0
 10 12  2  0
 35 36  1  0
 13 14  2  0
 36 37  2  0
 13 15  1  0
 37 38  1  0
 14 16  1  0
 37 39  1  0
M  END
> <Source_Id>
C09969

> <Synonyms>
Sarothralin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarothralin

> <Canonical_Smiles>
CC(C)C(=O)C1=C(O)C(C)(C)C(=C(Cc2c(O)cc(OCC=C(C)C)c(C(=O)c3ccccc3)c2O)C1=O)O

> <MMDid>
6965

> <Molecular_Formula>
C31H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.22537

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    4.9520  -13.0733    0.0000 C   0  0
    4.9555  -12.2422    0.0000 C   0  0
    4.2382  -13.4871    0.0000 C   0  0
    5.6658  -13.4905    0.0000 C   0  0  1  0  0  0
    4.2382  -11.8319    0.0000 C   0  0
    5.6727  -11.8319    0.0000 O   0  0
    3.5176  -13.0733    0.0000 C   0  0
    4.2417  -14.3181    0.0000 O   0  0
    6.3865  -13.0767    0.0000 C   0  0
    5.6624  -14.3216    0.0000 O   0  0
    3.5176  -12.2422    0.0000 C   0  0
    4.2417  -11.0009    0.0000 C   0  0
    6.3900  -12.2491    0.0000 C   0  0  1  0  0  0
    3.5245  -14.7319    0.0000 C   0  0
    2.8003  -11.8284    0.0000 O   0  0
    4.9589  -10.5871    0.0000 C   0  0
    2.0831  -12.2422    0.0000 C   0  0
    4.9589   -9.7560    0.0000 C   0  0
    5.6762   -9.3457    0.0000 C   0  0
    4.2417   -9.3422    0.0000 C   0  0
    7.1060  -11.8393    0.0000 C   0  0
    7.8245  -12.2560    0.0000 C   0  0
    7.1107  -11.0112    0.0000 C   0  0
    8.5451  -11.8491    0.0000 C   0  0
    7.8314  -10.5974    0.0000 C   0  0
    8.5486  -11.0181    0.0000 C   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  2  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
  7 11  1  0
  9 13  1  0
 13 21  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source_Id>
C09970

> <Synonyms>
Tephrowatsin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tephrowatsin A

> <Canonical_Smiles>
COc1cc(OC)c2[C@H](O)C[C@H](Oc2c1CC=C(C)C)c3ccccc3

> <MMDid>
6966

> <Molecular_Formula>
C22H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.18311

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   14.5236  -14.8013    0.0000 C   0  0
   14.5270  -15.6323    0.0000 C   0  0
   15.2408  -14.3875    0.0000 C   0  0
   13.8132  -14.3909    0.0000 C   0  0
   15.2477  -16.0461    0.0000 C   0  0
   13.8132  -16.0461    0.0000 C   0  0
   15.9615  -14.7944    0.0000 C   0  0
   15.2374  -13.5565    0.0000 O   0  0
   13.0926  -14.8013    0.0000 C   0  0
   13.8132  -13.5599    0.0000 O   0  0
   15.9650  -15.6254    0.0000 C   0  0
   13.0926  -15.6323    0.0000 C   0  0
   16.6753  -14.3806    0.0000 C   0  0
   12.3753  -14.3909    0.0000 C   0  0
   12.3753  -16.0496    0.0000 C   0  0
   17.3926  -14.7909    0.0000 C   0  0
   16.6684  -13.5530    0.0000 C   0  0
   11.6581  -14.8013    0.0000 C   0  0
   12.3753  -13.5599    0.0000 O   0  0
   18.1098  -14.3737    0.0000 C   0  0
   17.3926  -15.6185    0.0000 O   0  0
   17.3857  -13.1323    0.0000 C   0  0
   18.1064  -13.5461    0.0000 C   0  0
   18.8270  -14.7841    0.0000 C   0  0
   18.8202  -13.1289    0.0000 C   0  0
   19.5408  -14.3703    0.0000 C   0  0
   18.8305  -15.6116    0.0000 O   0  0
   19.5374  -13.5427    0.0000 C   0  0
   20.2546  -14.7841    0.0000 C   0  0
   20.2546  -13.1220    0.0000 C   0  0
   20.9719  -14.3772    0.0000 C   0  0
   20.2512  -15.6151    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 16 20  1  0
 16 21  1  0
 17 22  2  0
 20 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
  7 11  1  0
  9 12  1  0
 22 23  1  0
 26 28  1  0
M  END
> <Source_Id>
C09971

> <Synonyms>
Stypandrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stypandrol

> <Canonical_Smiles>
CC(=O)c1c(C)cc2ccc(c(O)c2c1O)c3ccc4cc(C)c(C(=O)C)c(O)c4c3O

> <MMDid>
6967

> <Molecular_Formula>
C26H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.14164

$$$$

  SciTegic01210910582D

 66 73  0  0  1  0            999 V2000
    4.5114  -10.5293    0.0000 C   0  0  2  0  0  0
    4.5114   -9.7090    0.0000 C   0  0  1  0  0  0
    5.2184  -10.9416    0.0000 O   0  0
    5.2184   -9.3002    0.0000 C   0  0
    3.8050   -9.3002    0.0000 O   0  0
    5.9212  -10.5259    0.0000 C   0  0
    5.9247   -9.7125    0.0000 C   0  0
    3.8050   -8.4801    0.0000 C   0  0
    6.6276  -10.9416    0.0000 C   0  0
    6.6345   -9.3037    0.0000 C   0  0
    3.0869   -8.0754    0.0000 C   0  0
    4.5114   -8.0754    0.0000 O   0  0
    7.3305  -10.5328    0.0000 C   0  0
    7.3339   -9.7159    0.0000 C   0  0
    6.6421   -8.4870    0.0000 O   0  0
    3.0945   -7.2705    0.0000 C   0  0
    2.3917   -8.4835    0.0000 C   0  0
    8.0333  -10.9485    0.0000 O   0  0
    2.3840   -6.8578    0.0000 C   0  0
    1.6812   -8.0754    0.0000 C   0  0
    1.6812   -7.2705    0.0000 C   0  0
    2.3840   -6.0413    0.0000 O   0  0
    0.9713   -8.4835    0.0000 O   0  0
    0.9713   -6.8578    0.0000 O   0  0
    3.8050  -10.9381    0.0000 C   0  0
    4.3588  -13.6964    0.0000 C   0  0  2  0  0  0
    5.0690  -13.2881    0.0000 C   0  0
    4.3554  -14.5166    0.0000 C   0  0  1  0  0  0
    3.6558  -13.2884    0.0000 O   0  0
    3.6448  -14.9220    0.0000 C   0  0
    5.0616  -14.9289    0.0000 O   0  0
    2.9454  -13.6930    0.0000 C   0  0
    2.9419  -14.5097    0.0000 C   0  0
    5.0582  -15.7457    0.0000 C   0  0
    2.2349  -13.2849    0.0000 C   0  0
    2.2349  -14.9220    0.0000 C   0  0
    5.7644  -16.1572    0.0000 C   0  0
    4.3519  -16.1503    0.0000 O   0  0
    1.5287  -13.6930    0.0000 C   0  0
    1.5287  -14.5097    0.0000 C   0  0
    2.2349  -15.7388    0.0000 O   0  0
    5.7610  -16.9705    0.0000 C   0  0
    6.4750  -15.7491    0.0000 C   0  0
    0.8222  -13.2849    0.0000 O   0  0
    6.4640  -17.3862    0.0000 C   0  0
    7.1779  -16.1572    0.0000 C   0  0
    7.1745  -16.9774    0.0000 C   0  0
    6.4606  -18.2030    0.0000 O   0  0
    7.8918  -15.7526    0.0000 O   0  0
    7.8884  -17.3897    0.0000 O   0  0
    5.0727  -12.4791    0.0000 C   0  0
    3.8050  -11.7583    0.0000 C   0  0
    5.7824  -12.0704    0.0000 C   0  0
    3.0945  -12.1629    0.0000 C   0  0
    5.7755  -13.7033    0.0000 C   0  0
    6.4853  -12.4860    0.0000 C   0  0
    5.7859  -11.2536    0.0000 O   0  0
    3.0945  -10.5293    0.0000 C   0  0
    2.3840  -11.7583    0.0000 C   0  0
    3.0945  -12.9791    0.0000 O   0  0
    6.4819  -13.3029    0.0000 C   0  0
    7.1958  -12.0773    0.0000 O   0  0
    2.3840  -10.9381    0.0000 C   0  0
    1.6778  -12.1629    0.0000 O   0  0
    7.1848  -13.7143    0.0000 O   0  0
    1.6778  -10.5259    0.0000 O   0  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 13 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
  6  7  2  0
 13 14  1  0
 20 21  1  0
  1 25  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  2  0
 10 14  2  0
 35 39  2  0
 36 40  2  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
 39 44  1  0
 42 45  1  0
 43 46  2  0
 45 47  2  0
 45 48  1  0
 46 49  1  0
 47 50  1  0
 32 33  2  0
 39 40  1  0
 46 47  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  2  0
 51 52  1  0
 51 27  1  0
 51 53  2  0
 52 25  2  0
 52 54  1  0
 27 55  2  0
 53 56  1  0
 53 57  1  0
 25 58  1  0
 54 59  2  0
 54 60  1  0
 55 61  1  0
 56 62  1  0
 58 63  2  0
 59 64  1  0
 61 65  1  0
 63 66  1  0
 56 61  2  0
 59 63  1  0
M  END
> <Source_Id>
C09972

> <Synonyms>
Theasinensin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Theasinensin A

> <Canonical_Smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8

> <MMDid>
6968

> <Molecular_Formula>
C44H34O22

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.15418

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    5.9227   -7.8173    0.0000 C   0  0  2  0  0  0
    5.9318   -8.6429    0.0000 C   0  0  1  0  0  0
    6.6443   -7.4018    0.0000 O   0  0
    5.2042   -7.4066    0.0000 O   0  0
    5.2160   -9.0619    0.0000 C   0  0  2  0  0  0
    6.6532   -9.0554    0.0000 O   0  0
    4.4902   -7.8225    0.0000 C   0  0  1  0  0  0
    4.4929   -8.6523    0.0000 C   0  0  1  0  0  0
    5.2188   -9.8916    0.0000 O   0  0
    3.7718   -7.4118    0.0000 C   0  0
    3.7771   -9.0713    0.0000 O   0  0
    3.0591   -7.8273    0.0000 O   0  0
    6.6567   -9.8804    0.0000 C   0  0
    5.9440  -10.2959    0.0000 O   0  0
    7.3729  -10.2899    0.0000 C   0  0
    7.3741  -11.1123    0.0000 C   0  0
    8.0903  -11.5218    0.0000 C   0  0
    8.8030  -11.1062    0.0000 C   0  0
    8.7995  -10.2813    0.0000 C   0  0
    8.0833   -9.8718    0.0000 C   0  0
    6.6453   -6.5768    0.0000 C   0  0
    7.3605   -6.1696    0.0000 C   0  0
    7.3614   -5.3446    0.0000 C   0  0
    6.6474   -4.9312    0.0000 C   0  0
    5.9325   -5.3429    0.0000 C   0  0
    5.9315   -6.1679    0.0000 C   0  0
    8.0735   -6.5846    0.0000 C   0  0
    8.7894   -6.1747    0.0000 O   0  0
    9.5024   -6.5897    0.0000 C   0  0
   10.2183   -6.1797    0.0000 C   0  0  3  0  0  0
    9.4958   -7.4125    0.0000 O   0  0
   10.9299   -6.5961    0.0000 C   0  0
   11.6458   -6.1861    0.0000 C   0  0
   11.6487   -5.3611    0.0000 C   0  0
   10.9357   -4.9461    0.0000 C   0  0
   10.2198   -5.3560    0.0000 C   0  0
    9.5064   -4.9416    0.0000 O   0  0
   10.2125   -7.0042    0.0000 O   0  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  7 10  1  1
  3 21  1  0
  8 11  1  6
  7  8  1  0
 10 12  1  0
  1  2  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 13  1  0
 22 27  1  0
  1  3  1  1
 27 28  1  0
 13 14  2  0
 28 29  1  0
  1  4  1  0
 29 30  1  0
 13 15  1  0
 29 31  2  0
  2  5  1  0
  2  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  1  1
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 15 16  2  0
 36 37  2  0
 16 17  1  0
 30 38  1  4
M  END
> <Source_Id>
C09973

> <Synonyms>
Tremulacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tremulacin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H]1O

> <MMDid>
6969

> <Molecular_Formula>
C27H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.163165

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.2069    0.2414    0.0000 C   0  0
   -0.2103   -0.5897    0.0000 C   0  0
    0.5138    0.6483    0.0000 C   0  0
   -0.9207    0.6517    0.0000 C   0  0
    0.5069   -1.0069    0.0000 C   0  0  3  0  0  0
   -0.9207   -1.0069    0.0000 C   0  0
    1.2310    0.2345    0.0000 C   0  0  3  0  0  0
    0.5172    1.4793    0.0000 O   0  0
   -1.6379    0.2414    0.0000 C   0  0
   -0.9207    1.4828    0.0000 O   0  0
    1.2276   -0.5931    0.0000 C   0  0
    0.5034   -1.8379    0.0000 O   0  0
   -1.6379   -0.5897    0.0000 C   0  0
    1.9517    0.6448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  4
  6 13  2  0
  7 14  1  4
  7 11  1  0
  9 13  1  0
M  END
> <Source_Id>
C09974

> <Synonyms>
2,4,8-Trihydroxy-1-tetralone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,8-Trihydroxy-1-tetralone

> <Canonical_Smiles>
OC1CC(O)c2cccc(O)c2C1=O

> <MMDid>
6970

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    4.0082  -12.6998    0.0000 C   0  0
    3.2909  -13.1101    0.0000 C   0  0
    4.0082  -11.8688    0.0000 C   0  0
    4.7220  -13.1101    0.0000 C   0  0
    2.5703  -12.6998    0.0000 C   0  0
    3.2909  -13.9343    0.0000 O   0  0
    3.2909  -11.4515    0.0000 C   0  0
    4.7220  -11.4584    0.0000 O   0  0
    5.4358  -12.6998    0.0000 C   0  0
    4.7220  -13.9377    0.0000 O   0  0
    2.5703  -11.8688    0.0000 C   0  0
    1.8565  -13.1136    0.0000 C   0  0
    5.4358  -11.8757    0.0000 C   0  0
    1.8530  -11.4515    0.0000 O   0  0
    1.8599  -13.9377    0.0000 O   0  0
    6.1530  -11.4619    0.0000 C   0  0
    6.8634  -11.8757    0.0000 C   0  0
    6.1496  -10.6377    0.0000 C   0  0
    7.5772  -11.4619    0.0000 C   0  0
    6.8634  -10.2239    0.0000 C   0  0
    7.5806  -10.6377    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
  7 11  2  0
 20 21  1  0
M  END
> <Source_Id>
C09975

> <Synonyms>
2',4',6'-Trihydroxy-3'-formyldihydrochalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',4',6'-Trihydroxy-3'-formyldihydrochalcone

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O

> <MMDid>
6971

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.0345   -0.0586    0.0000 C   0  0
   -0.6828   -0.4759    0.0000 C   0  0  2  0  0  0
    0.0414    0.7621    0.0000 C   0  0
    0.7379   -0.4793    0.0000 C   0  0
   -1.3966   -0.0552    0.0000 C   0  0
   -0.6793   -1.3000    0.0000 C   0  0
    0.0345   -0.8862    0.0000 C   0  0
    0.7552    1.1655    0.0000 C   0  0
   -0.6724    1.1793    0.0000 C   0  0
    1.4517   -0.0793    0.0000 C   0  0
    0.7276   -1.3103    0.0000 O   0  0
   -1.3931    0.7724    0.0000 C   0  0
   -2.1172   -0.4724    0.0000 C   0  0
   -1.3966   -1.7138    0.0000 C   0  0
    1.4621    0.7483    0.0000 C   0  0
    0.7655    1.9931    0.0000 O   0  0
   -0.6690    2.0069    0.0000 O   0  0
    2.2379   -0.3414    0.0000 O   0  0
   -2.1172   -1.3000    0.0000 C   0  0
   -2.8345   -0.0552    0.0000 C   0  0
    2.2517    0.9931    0.0000 C   0  0
    2.7310    0.3172    0.0000 C   0  0  2  0  0  0
   -2.8345   -1.7138    0.0000 C   0  0
    3.5621    0.3069    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  2  0
  5 13  1  0
  6 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
 10 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  1  0
 18 22  1  0
 19 23  1  0
 22 24  1  6
  9 12  1  0
 10 15  1  0
 14 19  1  0
 21 22  1  0
M  END
> <Source_Id>
C09976

> <Synonyms>
Uncinatone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uncinatone

> <Canonical_Smiles>
C[C@H]1Cc2c(O)c3C(=O)C=C4C(=C(C)CC[C@]4(C)c3c(O)c2O1)C

> <MMDid>
6972

> <Molecular_Formula>
C20H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.15181

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   14.9094   -4.7011    0.0000 C   0  0
   14.9020   -5.5287    0.0000 C   0  0
   14.1942   -4.2805    0.0000 C   0  0
   15.6252   -4.2908    0.0000 C   0  0
   14.1793   -5.9390    0.0000 C   0  0
   15.6172   -5.9495    0.0000 C   0  0
   13.4818   -4.6908    0.0000 C   0  0
   16.3439   -4.7081    0.0000 C   0  0  3  0  0  0
   13.4709   -5.5184    0.0000 C   0  0
   14.1718   -6.7701    0.0000 O   0  0
   16.3399   -5.5356    0.0000 C   0  0
   15.6132   -6.7805    0.0000 O   0  0
   12.7700   -4.2702    0.0000 C   0  0
   17.0626   -5.1288    0.0000 C   0  0
   17.0631   -4.2977    0.0000 O   0  0
   12.7483   -5.9218    0.0000 C   0  0
   12.0474   -4.6701    0.0000 C   0  0
   12.0365   -5.4977    0.0000 C   0  0
   12.7340   -6.7527    0.0000 O   0  0
   11.3357   -4.2598    0.0000 O   0  0
   10.6199   -4.6666    0.0000 C   0  0
    9.9046   -4.2564    0.0000 C   0  0
    9.1854   -4.6632    0.0000 C   0  0
    8.4736   -4.2528    0.0000 C   0  0
    9.1814   -5.4942    0.0000 C   0  0
    7.7543   -4.6632    0.0000 C   0  0
    7.0425   -4.2493    0.0000 C   0  0
    6.3233   -4.6597    0.0000 C   0  0
    5.6081   -4.2459    0.0000 C   0  0
    6.3193   -5.4873    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  4
  9 16  1  0
 13 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
  7  9  2  0
  8 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C09977

> <Synonyms>
Vismione D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vismione D

> <Canonical_Smiles>
CC(=CCC\C(=C\COc1cc(O)c2c(O)c3C(=O)CC(C)(O)Cc3cc2c1)\C)C

> <MMDid>
6973

> <Molecular_Formula>
C25H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.209325

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    0.4103   -0.5621    0.0000 C   0  0
    0.4103    0.2655    0.0000 C   0  0
   -0.3034   -0.9759    0.0000 C   0  0
    1.1276   -0.9759    0.0000 C   0  0
   -0.3034    0.6828    0.0000 C   0  0
    1.1276    0.6828    0.0000 O   0  0
   -1.0241   -0.5621    0.0000 C   0  0
   -0.3034   -1.8035    0.0000 O   0  0
    1.8448   -0.5621    0.0000 C   0  0
    1.1276   -1.8035    0.0000 O   0  0
   -1.0241    0.2655    0.0000 C   0  0
    1.1276    1.5103    0.0000 C   0  0
   -1.7414   -0.9759    0.0000 C   0  0
    1.8448    0.2655    0.0000 C   0  0
   -1.7414    0.6828    0.0000 O   0  0
   -2.4621   -0.5655    0.0000 C   0  0
    2.5655    0.6828    0.0000 C   0  0
   -3.1793   -0.9793    0.0000 C   0  0
   -2.4621    0.2655    0.0000 C   0  0
    3.2793    0.2655    0.0000 C   0  0
    2.5586    1.5103    0.0000 C   0  0
   -3.8966   -0.5655    0.0000 C   0  0
   -3.1793   -1.8069    0.0000 O   0  0
   -3.1793    0.6793    0.0000 C   0  0
    3.9966    0.6828    0.0000 C   0  0
    3.2759    1.9241    0.0000 C   0  0
   -3.8966    0.2621    0.0000 C   0  0
    3.9966    1.5103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 22 27  1  0
 25 28  2  0
  7 11  1  0
 24 27  2  0
 26 28  1  0
M  END
> <Source_Id>
C09978

> <Synonyms>
Uvaretin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uvaretin

> <Canonical_Smiles>
COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3

> <MMDid>
6974

> <Molecular_Formula>
C23H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.146725

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   15.3960  -15.9969    0.0000 C   0  0  2  0  0  0
   15.3829  -16.8218    0.0000 C   0  0
   13.9754  -15.9969    0.0000 C   0  0
   14.6857  -15.5886    0.0000 C   0  0
   16.7793  -11.8519    0.0000 C   0  0
   17.4854  -11.4387    0.0000 C   0  0
   17.4854  -10.6188    0.0000 C   0  0
   18.1986  -10.2085    0.0000 C   0  0
   16.7724  -10.2050    0.0000 C   0  0
   16.7849  -12.6687    0.0000 C   0  0  1  0  0  0
   13.9823  -13.2412    0.0000 C   0  0
   14.6926  -12.8287    0.0000 C   0  0
   15.4029  -13.2412    0.0000 C   0  0
   14.6926  -12.0078    0.0000 O   0  0
   13.2720  -12.8287    0.0000 C   0  0
   12.5616  -13.2412    0.0000 C   0  0
   12.5616  -14.0620    0.0000 C   0  0
   13.2720  -14.4703    0.0000 C   0  0
   13.9823  -14.0620    0.0000 C   0  0
   11.8513  -12.8287    0.0000 O   0  0
   11.8513  -14.4703    0.0000 O   0  0
   17.3566  -13.2412    0.0000 C   0  0
   17.3566  -14.0473    0.0000 C   0  0  2  0  0  0
   15.9788  -14.6190    0.0000 C   0  0  2  0  0  0
   16.0995  -13.5128    0.0000 O   0  0
   16.7849  -14.6190    0.0000 C   0  0
   15.4029  -14.0473    0.0000 C   0  0
   15.9753  -15.4252    0.0000 C   0  0
   15.9757  -12.6703    0.0000 C   0  0
   15.6598  -11.9124    0.0000 O   0  0
   14.7407  -14.4838    0.0000 O   0  0
   17.8934  -12.6618    0.0000 C   0  0
   18.1013  -13.2448    0.0000 C   0  0
   16.7817  -13.8078    0.0000 C   0  0
   13.2617  -15.5831    0.0000 C   0  0
   12.5464  -15.9942    0.0000 C   0  0
   13.2632  -14.7581    0.0000 C   0  0
   14.6936  -17.3060    0.0000 C   0  0
   16.1183  -17.3060    0.0000 C   0  0
   18.1063  -14.4380    0.0000 C   0  0
   18.1112  -15.1685    0.0000 C   0  0
   18.8105  -15.5719    0.0000 C   0  0
   18.8070  -16.3815    0.0000 C   0  0
   19.5063  -15.1650    0.0000 C   0  0
 10  5  1  0
 12 14  2  0
  5  6  1  0
  6  7  2  0
 10 22  1  0
 10 29  1  0
 22 23  1  0
 34 25  2  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 28  1  1  0
 24 26  1  0
 13 27  2  0
  7  8  1  0
 13 29  1  0
  7  9  1  0
 29 30  2  0
  1  2  1  6
 27 31  1  0
 11 15  2  0
 22 32  1  0
 15 16  1  0
 22 33  1  0
 10 34  1  6
 16 17  2  0
 24 34  1  6
 17 18  1  0
  3 35  1  0
 18 19  2  0
 35 36  2  0
 19 11  1  0
 35 37  1  0
  3  4  1  0
 38  2  1  0
 16 20  1  0
  2 39  2  0
  4  1  1  0
 23 40  1  1
 17 21  1  0
 11 12  1  0
 12 13  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
M  END
> <Source_Id>
C09979

> <Synonyms>
Xanthochymol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthochymol

> <Canonical_Smiles>
CC(=CC[C@H]1C[C@@]2(C[C@@H](CCC(=C)C)C(=C)C)C(=C(C(=O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C)O)C

> <MMDid>
6975

> <Molecular_Formula>
C38H50O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.36074

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   17.7344  -13.8431    0.0000 C   0  0
   17.7344  -14.6672    0.0000 C   0  0
   17.0171  -13.4259    0.0000 C   0  0
   18.4482  -13.4259    0.0000 O   0  0
   18.4516  -15.0810    0.0000 C   0  0
   16.2999  -13.8362    0.0000 C   0  0
   19.1654  -13.8397    0.0000 C   0  0
   19.1689  -14.6672    0.0000 C   0  0
   18.4516  -15.9086    0.0000 O   0  0
   15.5861  -13.4190    0.0000 C   0  0
   19.8861  -13.4224    0.0000 O   0  0
   19.1723  -16.3259    0.0000 C   0  0
   15.5861  -12.5914    0.0000 C   0  0
   14.8723  -13.8362    0.0000 C   0  0
   14.8723  -12.1776    0.0000 C   0  0
   14.1551  -13.4190    0.0000 C   0  0
   14.1551  -12.5914    0.0000 C   0  0
   13.4344  -12.1776    0.0000 O   0  0
   12.7171  -12.5914    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  7  8  1  0
 16 17  2  0
M  END
> <Source_Id>
C09980

> <Synonyms>
Yangonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Yangonin

> <Canonical_Smiles>
COC1=CC(=O)OC(=C1)\C=C\c2ccc(OC)cc2

> <MMDid>
6976

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   14.8927  -13.0267    0.0000 C   0  0
   14.8961  -13.8543    0.0000 C   0  0
   14.1858  -12.6129    0.0000 C   0  0
   15.6099  -12.6129    0.0000 C   0  0
   14.1858  -14.2716    0.0000 C   0  0
   15.6168  -14.2681    0.0000 C   0  0
   13.4651  -13.0267    0.0000 C   0  0
   16.3272  -13.0233    0.0000 C   0  0
   13.4651  -13.8543    0.0000 C   0  0
   14.1858  -15.1026    0.0000 O   0  0
   16.3341  -13.8509    0.0000 O   0  0
   15.6203  -15.0991    0.0000 O   0  0
   12.7478  -12.6129    0.0000 O   0  0
   17.0409  -12.6060    0.0000 C   0  0
   17.0547  -14.2578    0.0000 C   0  0  2  0  0  0
   17.7547  -13.0095    0.0000 C   0  0
   17.7685  -13.8371    0.0000 C   0  0
   17.0616  -15.0888    0.0000 C   0  0
   18.4651  -12.5888    0.0000 C   0  0
   18.4892  -14.2405    0.0000 C   0  0
   19.1892  -12.9888    0.0000 C   0  0
   19.1996  -13.8164    0.0000 C   0  0
   19.9030  -12.5681    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
  7  9  2  0
 21 22  1  0
M  END
> <Source_Id>
C09981
LMPK04000016

> <Synonyms>
Zearalenone
LMPK04000016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Zearalenone

> <Canonical_Smiles>
C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1

> <MMDid>
6977

> <Molecular_Formula>
C18H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.146725

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    3.9880  -11.8818    0.0000 C   0  0
    3.9846  -12.7094    0.0000 C   0  0
    3.2708  -11.4645    0.0000 C   0  0
    4.7087  -11.4680    0.0000 O   0  0
    3.2708  -13.1232    0.0000 C   0  0
    4.7018  -13.1266    0.0000 C   0  0
    2.5501  -11.8818    0.0000 C   0  0
    3.2708  -10.6335    0.0000 O   0  0
    5.4191  -11.8852    0.0000 C   0  0
    2.5501  -12.7094    0.0000 C   0  0
    3.2742  -13.9508    0.0000 O   0  0
    5.4156  -12.7163    0.0000 C   0  0
    4.6984  -13.9542    0.0000 O   0  0
    1.8329  -11.4645    0.0000 O   0  0
    6.1398  -11.4749    0.0000 C   0  0
    1.8329  -13.1232    0.0000 O   0  0
    6.8570  -11.8956    0.0000 C   0  0
    6.1432  -10.6473    0.0000 C   0  0
    1.1122  -12.7094    0.0000 C   0  0
    7.5777  -11.4818    0.0000 C   0  0
    6.8639  -10.2370    0.0000 C   0  0
    7.5811  -10.6508    0.0000 C   0  0
    8.2915  -11.9025    0.0000 O   0  0
    8.2984  -10.2439    0.0000 O   0  0
    9.0156  -10.6576    0.0000 C   0  0
    2.5564  -10.2210    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
  7 10  1  0
  9 12  2  0
 21 22  1  0
  8 26  1  0
M  END
> <Source_Id>
C09982

> <Synonyms>
Acerosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acerosin

> <Canonical_Smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)c(OC)c(O)c(OC)c3O2

> <MMDid>
6978

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    1.2207   -0.3345    0.0000 C   0  0
    1.2207    0.4931    0.0000 C   0  0
    0.5069   -0.7483    0.0000 C   0  0
    2.0103   -0.5897    0.0000 C   0  0  3  0  0  0
    0.5069    0.9103    0.0000 C   0  0
    2.0103    0.7517    0.0000 C   0  0
   -0.2138   -0.3345    0.0000 C   0  0
    0.5103   -1.5759    0.0000 O   0  0
    2.5000    0.0828    0.0000 O   0  0
    2.2724   -1.3793    0.0000 O   0  0
   -0.2138    0.4931    0.0000 C   0  0
    2.2690    1.5414    0.0000 O   0  0
   -0.9310   -0.7483    0.0000 C   0  0
    1.2241   -1.9931    0.0000 C   0  0
   -0.9276    0.9103    0.0000 O   0  0
   -1.6448    0.5000    0.0000 C   0  0
   -2.3621    0.9172    0.0000 C   0  0
   -3.0793    0.5034    0.0000 C   0  0
   -3.7966    0.9207    0.0000 C   0  0
   -3.0793   -0.3276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  4
  5 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
  6  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C09983

> <Synonyms>
Zinnolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zinnolide

> <Canonical_Smiles>
COc1c(C)c(OCC=C(C)C)cc2C(=O)OC(O)c12

> <MMDid>
6979

> <Molecular_Formula>
C15H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.115425

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.2931    0.7069    0.0000 C   0  0
   -1.0103    1.1241    0.0000 C   0  0
   -0.2931   -0.1172    0.0000 C   0  0
    0.3207    1.2552    0.0000 C   0  0  2  0  0  0
   -1.7310    0.7138    0.0000 C   0  0
   -0.8345    1.9345    0.0000 C   0  0
   -1.0138   -0.5310    0.0000 N   0  3
   -0.0103    2.0172    0.0000 C   0  0
    1.0345    0.8448    0.0000 C   0  0
   -1.7310   -0.1172    0.0000 C   0  0
   -2.4517    1.1241    0.0000 C   0  0
   -1.0138   -1.3586    0.0000 C   0  0
   -0.3000   -1.7724    0.0000 C   0  0
    0.4138   -1.3586    0.0000 C   0  0
    0.4207   -0.5345    0.0000 C   0  0
    1.1207   -1.7724    0.0000 C   0  0
    1.1345   -0.1276    0.0000 C   0  0
    1.8379   -1.3690    0.0000 C   0  0
    1.8448   -0.5448    0.0000 C   0  0
    2.5552   -0.1207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  6  8  1  0
  7 10  1  0
 18 19  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C09984

> <Synonyms>
N-(p-Hydroxyphenethyl)actinidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(p-Hydroxyphenethyl)actinidine

> <Canonical_Smiles>
C[C@H]1CCc2c(C)c[n+](CCc3ccc(O)cc3)cc12

> <MMDid>
6980

> <Molecular_Formula>
C18H22NO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
268.170688

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.0862    0.0000    0.0000 C   0  0
   -0.0897   -0.8276    0.0000 C   0  0
    0.6345    0.4138    0.0000 C   0  0
   -0.8034    0.4172    0.0000 C   0  0
   -0.8034   -1.2414    0.0000 C   0  0  1  0  0  0
    0.6276   -1.2448    0.0000 C   0  0
    1.3483   -0.0069    0.0000 C   0  0
    0.6276    1.2448    0.0000 C   0  0
   -1.5241    0.0000    0.0000 C   0  0
   -1.5241   -0.8276    0.0000 N   0  0
   -0.8103   -2.0724    0.0000 C   0  0
    1.3448   -0.8345    0.0000 N   0  0
    1.3414    1.6586    0.0000 O   0  0
   -0.0931    1.6586    0.0000 O   0  0
   -2.2448    0.4172    0.0000 O   0  0
    2.0552    1.2483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  2  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
 13 16  1  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C09985

> <Synonyms>
Jasminine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jasminine

> <Canonical_Smiles>
COC(=O)c1cncc2[C@H](C)NC(=O)Cc12

> <MMDid>
6981

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
    9.7916   -9.7818    0.0000 C   0  0
   10.5071  -10.1978    0.0000 C   0  0
    9.0712  -10.1926    0.0000 C   0  0
    9.9622   -8.9730    0.0000 C   0  0  1  0  0  0
   11.1202   -9.6432    0.0000 C   0  0  1  0  0  0
   10.5039  -11.0215    0.0000 C   0  0
    9.0721  -11.0229    0.0000 C   0  0
    8.3557   -9.7767    0.0000 C   0  0
   10.7878   -8.8851    0.0000 C   0  0
   11.8328  -10.0575    0.0000 C   0  0
    9.7894  -11.4359    0.0000 N   0  0
    8.3588   -8.9528    0.0000 O   0  0
    7.6293  -10.1839    0.0000 O   0  0
    7.6459   -8.5375    0.0000 C   0  0
    9.4093   -8.3607    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  6 11  2  0
  8 12  1  0
  8 13  2  0
  5  9  1  0
  7 11  1  0
 12 14  1  0
  1  2  2  0
  4 15  1  6
M  END
> <Source_Id>
C09986

> <Synonyms>
Rhexifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhexifoline

> <Canonical_Smiles>
COC(=O)c1cncc2[C@H](C)C[C@@H](O)c12

> <MMDid>
6982

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   -0.2552    0.4931    0.0000 C   0  0  1  0  0  0
    0.4517    0.0793    0.0000 C   0  0  1  0  0  0
   -0.9759    0.0793    0.0000 C   0  0  1  0  0  0
   -0.0793    1.3000    0.0000 C   0  0
    0.4552   -0.7483    0.0000 C   0  0
    1.0690    0.6241    0.0000 C   0  0  2  0  0  0
   -0.9759   -0.7483    0.0000 C   0  0
   -1.6965    0.4931    0.0000 C   0  0
    0.7414    1.3793    0.0000 C   0  0
   -0.2552   -1.1655    0.0000 N   0  0
    1.7862    0.2103    0.0000 C   0  0
   -0.2621   -1.9931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  6 11  1  6
 10 12  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C09987

> <Synonyms>
beta-Skytanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Skytanthine

> <Canonical_Smiles>
C[C@@H]1CN(C)C[C@H]2[C@@H](C)CC[C@H]12

> <MMDid>
6983

> <Molecular_Formula>
C11H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.167399

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   -0.3448    0.3345    0.0000 C   0  0
    0.3621   -0.0862    0.0000 C   0  0  2  0  0  0
   -0.1690    1.1379    0.0000 C   0  0
   -1.0655   -0.0828    0.0000 C   0  0  2  0  0  0
    0.9828    0.4621    0.0000 C   0  0  1  0  0  0
    0.3690   -0.9138    0.0000 C   0  0
    0.6517    1.2172    0.0000 C   0  0
   -1.0655   -0.9138    0.0000 C   0  0
   -1.7862    0.3345    0.0000 C   0  0
    1.6965    0.0448    0.0000 C   0  0
   -0.3448   -1.3241    0.0000 N   0  0
    1.0621    1.9414    0.0000 O   0  0
   -0.3517   -2.1552    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  1
  6 11  1  0
  7 12  2  0
 11 13  1  0
  5  7  1  0
  8 11  1  0
M  END
> <Source_Id>
C09988

> <Synonyms>
Tecomine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tecomine

> <Canonical_Smiles>
C[C@H]1CN(C)C[C@H]2[C@H](C)C(=O)C=C12

> <MMDid>
6984

> <Molecular_Formula>
C11H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.131014

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.0724    0.4862    0.0000 C   0  0
    0.6414    0.0724    0.0000 C   0  0
   -0.7897    0.0759    0.0000 C   0  0
    0.1069    1.2931    0.0000 C   0  0
    1.2586    0.6172    0.0000 C   0  0
    0.6448   -0.7552    0.0000 C   0  0
   -0.7897   -0.7552    0.0000 C   0  0
   -1.5138    0.4862    0.0000 C   0  0
    0.9276    1.3724    0.0000 C   0  0
    1.9724    0.2034    0.0000 C   0  0
   -0.0724   -1.1724    0.0000 N   0  0
   -2.2345    0.0793    0.0000 O   0  0
   -0.0793   -2.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
 11 13  1  0
  5  9  1  0
  7 11  1  0
M  END
> <Source_Id>
C09989

> <Synonyms>
Tecostanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tecostanine

> <Canonical_Smiles>
CC1CCC2C(CO)CN(C)CC12

> <MMDid>
6985

> <Molecular_Formula>
C11H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.162314

$$$$

  SciTegic01210910582D

 35 41  0  0  1  0            999 V2000
    5.7803  -11.4980    0.0000 C   0  0  1  0  0  0
    5.3320  -12.1911    0.0000 C   0  0
    6.4975  -11.9117    0.0000 C   0  0
    5.2596  -10.8635    0.0000 C   0  0
    5.7803  -10.6738    0.0000 C   0  0
    4.5355  -11.9807    0.0000 C   0  0  2  0  0  0
    7.2113  -11.4980    0.0000 N   0  0
    4.4906  -11.1566    0.0000 S   0  0
    6.5010  -10.2566    0.0000 C   0  0
    3.8217  -11.5600    0.0000 C   0  0
    4.5355  -12.8049    0.0000 C   0  0
    7.9251  -11.9117    0.0000 C   0  0  2  0  0  0
    7.2113  -10.6738    0.0000 C   0  0  1  0  0  0
    3.1044  -11.9704    0.0000 N   0  0
    3.8148  -13.2186    0.0000 C   0  0
    7.9217  -12.7393    0.0000 C   0  0
    8.6424  -11.5014    0.0000 C   0  0
    7.9286  -10.2600    0.0000 C   0  0  1  0  0  0
    2.3872  -11.5566    0.0000 C   0  0  2  0  0  0
    3.1010  -12.7980    0.0000 C   0  0  1  0  0  0
    8.5941  -13.2324    0.0000 C   0  0
    7.2527  -13.2290    0.0000 C   0  0
    8.6424  -10.6773    0.0000 C   0  0
    7.9217   -9.4290    0.0000 C   0  0
    2.3941  -10.7324    0.0000 C   0  0
    1.6699  -11.9704    0.0000 C   0  0
    2.3872  -13.2152    0.0000 C   0  0  1  0  0  0
    8.3355  -14.0186    0.0000 C   0  0
    7.5079  -14.0186    0.0000 O   0  0
    1.7217  -10.2428    0.0000 C   0  0
    3.0596  -10.2428    0.0000 C   0  0
    1.6699  -12.7980    0.0000 C   0  0
    2.3803  -14.0462    0.0000 C   0  0
    1.9768   -9.4531    0.0000 C   0  0
    2.8079   -9.4531    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  6
  1  5  1  0
  6  2  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  6
 19 25  1  1
 19 26  1  0
 20 27  1  0
 21 28  2  0
 22 29  1  0
 25 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  6
 30 34  2  0
 31 35  1  0
  6  8  1  6
 13  9  1  1
 20 15  1  1
 18 23  1  0
 27 32  1  0
 28 29  1  0
 34 35  1  0
M  END
> <Source_Id>
C09990

> <Synonyms>
Thiobinupharidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiobinupharidine

> <Canonical_Smiles>
C[C@@H]1CC[C@H](N2C[C@@]3(CC[C@@H]12)CS[C@@]4(CC[C@H]5[C@H](C)CC[C@H](N5C4)c6cocc6)C3)c7cocc7

> <MMDid>
6986

> <Molecular_Formula>
C30H42N2O2S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.296699

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
    9.5966   -8.8736    0.0000 C   0  0
   10.3069   -9.2943    0.0000 C   0  0
    8.8759   -9.2908    0.0000 C   0  0
    9.7724   -8.0667    0.0000 C   0  0
   10.9207   -8.7460    0.0000 C   0  0  2  0  0  0
   10.3103  -10.1184    0.0000 C   0  0
    8.8759  -10.1184    0.0000 C   0  0
    8.1552   -8.8736    0.0000 C   0  0
   10.5931   -7.9874    0.0000 C   0  0
   11.6379   -9.1598    0.0000 C   0  0
    9.5966  -10.5322    0.0000 N   0  0
    8.1561   -8.0486    0.0000 O   0  0
    8.8711   -7.6369    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  5  9  1  0
  7 11  1  0
  8 12  1  0
  1  2  2  0
 12 13  1  0
M  END
> <Source_Id>
C09991

> <Synonyms>
Valerianine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valerianine

> <Canonical_Smiles>
COCc1cncc2[C@@H](C)CCc12

> <MMDid>
6987

> <Molecular_Formula>
C11H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.115364

$$$$

  SciTegic01210910582D

 63 68  0  0  1  0            999 V2000
    6.8626   -6.3040    0.0000 C   0  0  1  0  0  0
    6.8661   -5.5055    0.0000 C   0  0  2  0  0  0
    7.5509   -6.7033    0.0000 C   0  0  1  0  0  0
    6.8995   -7.0647    0.0000 O   0  0
    6.1779   -6.6999    0.0000 C   0  0  1  0  0  0
    7.5578   -5.1096    0.0000 C   0  0  1  0  0  0
    6.1779   -5.1061    0.0000 C   0  0  2  0  0  0
    6.7043   -4.7311    0.0000 C   0  0
    8.2467   -6.3074    0.0000 C   0  0  2  0  0  0
    7.9880   -8.4906    0.0000 O   0  0
    8.2378   -7.0750    0.0000 C   0  0  2  0  0  0
    5.4820   -6.3040    0.0000 C   0  0  2  0  0  0
    6.1710   -7.4949    0.0000 C   0  0
    8.2501   -5.5124    0.0000 C   0  0  1  0  0  0
    7.5509   -4.3145    0.0000 O   0  0
    5.4820   -5.5055    0.0000 C   0  0  2  0  0  0
    6.1710   -4.3111    0.0000 O   0  0
    7.0418   -4.0186    0.0000 O   0  0
    8.7797   -8.4906    0.0000 C   0  0
    8.5469   -7.6389    0.0000 C   0  0
    9.0329   -7.0750    0.0000 C   0  0
    4.7973   -6.6930    0.0000 O   0  0
    8.9280   -5.1061    0.0000 O   0  0
    8.2363   -3.9117    0.0000 C   0  0
    4.8007   -5.1061    0.0000 O   0  0
    5.4786   -3.9117    0.0000 C   0  0
    6.8418   -3.2520    0.0000 C   0  0
    9.1790   -9.1789    0.0000 C   0  0
    9.1755   -7.7990    0.0000 O   0  0
    7.1585   -8.2866    0.0000 O   0  0
    3.9987   -6.6895    0.0000 C   0  0
    9.6197   -5.4986    0.0000 C   0  0
    8.9246   -4.3042    0.0000 C   0  0
    8.2329   -3.1167    0.0000 O   0  0
    4.1125   -5.5020    0.0000 C   0  0
    4.7973   -4.3111    0.0000 C   0  0
    5.4751   -3.1167    0.0000 O   0  0
    7.2467   -2.5686    0.0000 C   0  0
    6.0668   -3.0853    0.0000 O   0  0
    6.3668   -8.2866    0.0000 C   0  0
    3.9953   -7.4846    0.0000 C   0  0  3  0  0  0
    3.2001   -6.7311    0.0000 O   0  0
   10.3086   -5.0958    0.0000 O   0  0
    9.6163   -6.2936    0.0000 C   0  0
    3.4201   -5.1027    0.0000 C   0  0
    4.1091   -6.1721    0.0000 O   0  0
    5.9710   -8.9721    0.0000 C   0  0
    5.7611   -7.7608    0.0000 O   0  0
    4.7904   -7.4846    0.0000 C   0  0
    5.1793   -8.9721    0.0000 C   0  0
    6.3703   -9.6603    0.0000 C   0  0
    4.7870   -8.2866    0.0000 C   0  0
    4.7870   -9.6603    0.0000 N   0  0
    5.9710  -10.3451    0.0000 C   0  0
    5.1793  -10.3451    0.0000 C   0  0
    3.4248   -4.3090    0.0000 C   0  0
    2.7365   -3.9098    0.0000 C   0  0
    2.0472   -4.3072    0.0000 C   0  0
    2.0461   -5.1038    0.0000 C   0  0
    2.7344   -5.5031    0.0000 C   0  0
    3.9875   -8.3000    0.0000 C   0  0
    3.1750   -7.4833    0.0000 O   0  0
    5.4625   -7.1000    0.0000 O   0  0
  3  9  1  0
  3 10  1  1
 11  4  1  0
  5 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  1  6
  8 18  1  0
 10 19  1  0
 11 20  1  6
 11 21  1  1
 12 22  1  1
 14 23  1  6
 15 24  1  0
 16 25  1  6
 17 26  1  0
 18 27  1  0
 19 28  1  0
 19 29  2  0
 20 30  1  0
 22 31  1  0
 23 32  1  0
 24 33  1  0
 24 34  2  0
 25 35  1  0
 26 36  1  0
 26 37  2  0
 27 38  1  0
 27 39  2  0
 30 40  1  0
 31 41  1  0
 31 42  2  0
 32 43  2  0
 32 44  1  0
 35 45  1  0
 35 46  2  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 47 50  2  0
 47 51  1  0
 49 52  1  0
 50 53  1  0
 51 54  2  0
 53 55  2  0
  9 11  1  1
  9 14  1  0
 12 16  1  0
 50 52  1  0
 54 55  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
 45 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 45  1  0
  2  6  1  0
 41 61  1  4
  2  7  1  0
 41 62  1  0
  2  8  1  6
  5 63  1  1
M  END
> <Source_Id>
C09992

> <Synonyms>
Wilfordine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wilfordine

> <Canonical_Smiles>
CC(=O)OC[C@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@@H](OC(=O)C)[C@@]14O[C@@]3(C)COC(=O)c5cccnc5CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c6ccccc6)[C@@H]2OC(=O)C)[C@]4(C)O

> <MMDid>
6988

> <Molecular_Formula>
C43H49NO19

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.289884

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
    6.9326   -5.1687    0.0000 C   0  0  2  0  0  0
    7.6159   -4.7729    0.0000 C   0  0
    8.3034   -5.1646    0.0000 N   0  0
    8.9867   -4.7688    0.0000 C   0  0  1  0  0  0
    9.6701   -5.1604    0.0000 C   0  0  2  0  0  0
   10.3576   -4.7646    0.0000 C   0  0
   11.0409   -5.1562    0.0000 C   0  0
    6.6375   -2.2792    0.0000 C   0  0
    6.6375   -3.0708    0.0000 C   0  0
    7.3245   -3.4667    0.0000 C   0  0
    8.0074   -3.0708    0.0000 C   0  0
    8.0074   -2.2792    0.0000 C   0  0
    7.3245   -1.8833    0.0000 C   0  0
    8.6971   -1.8839    0.0000 C   0  0
    5.9482   -3.4670    0.0000 O   0  0
    5.9487   -4.6004    0.0000 C   0  0  1  0  0  0
    9.6780   -2.4511    0.0000 C   0  0
    9.6764   -3.5868    0.0000 N   0  0
    8.9849   -3.9729    0.0000 C   0  0
    7.6141   -3.9771    0.0000 O   0  0
    8.3021   -3.5729    0.0000 O   0  0
    9.6719   -5.9521    0.0000 C   0  0
    6.9332   -5.9604    0.0000 N   0  0
    5.2610   -4.9987    0.0000 C   0  0
    4.5752   -4.6036    0.0000 C   0  0
    5.2620   -5.7945    0.0000 C   0  0
    7.6188   -6.3557    0.0000 C   0  0
    7.6195   -7.1515    0.0000 C   0  0  1  0  0  0
    8.3080   -5.9593    0.0000 O   0  0
    6.9345   -7.5479    0.0000 N   0  0
    8.3093   -7.5468    0.0000 C   0  0
    8.3099   -8.3385    0.0000 C   0  0
    8.9955   -8.7337    0.0000 C   0  0
    7.6208   -8.7349    0.0000 C   0  0
    6.2489   -7.1526    0.0000 C   0  0
    6.9351   -8.3396    0.0000 C   0  0
  5  6  1  0
  4 19  1  0
 19 18  1  0
  1  2  1  0
  2 20  2  0
  8  9  1  0
 19 21  2  0
  9 10  2  0
  5 22  1  6
 10 11  1  0
  1 23  1  1
 11 12  2  0
 16 24  1  6
 12 13  1  0
 24 25  1  0
 13  8  2  0
 24 26  1  0
  6  7  1  0
 12 14  1  0
 23 27  1  0
  4  3  1  6
 27 28  1  0
  9 15  1  0
 27 29  2  0
 28 30  1  6
 15 16  1  0
 28 31  1  0
  4  5  1  0
 31 32  1  0
 14 17  2  0
 32 33  1  0
 16  1  1  0
 32 34  1  0
  2  3  1  0
 30 35  1  0
 17 18  1  0
 30 36  1  0
M  END
> <Source_Id>
C09993

> <Synonyms>
Adouetine X

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adouetine X

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](Oc2ccc(\C=C/NC1=O)cc2)C(C)C

> <MMDid>
6989

> <Molecular_Formula>
C28H44N4O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.336256

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   10.3159   -6.9479    0.0000 C   0  0  2  0  0  0
   11.0034   -6.5479    0.0000 C   0  0
   11.6909   -6.9437    0.0000 N   0  0
   12.3826   -6.5437    0.0000 C   0  0  1  0  0  0
   13.0701   -6.9396    0.0000 C   0  0  2  0  0  0
   13.7576   -6.5396    0.0000 C   0  0
   14.4451   -6.9354    0.0000 C   0  0
   10.0208   -4.0417    0.0000 C   0  0
   10.0208   -4.8417    0.0000 C   0  0
   10.7120   -5.2375    0.0000 C   0  0
   11.3990   -4.8417    0.0000 C   0  0
   11.3990   -4.0417    0.0000 C   0  0
   10.7120   -3.6458    0.0000 C   0  0
   12.0888   -3.6464    0.0000 C   0  0
    9.3316   -5.2379    0.0000 O   0  0
    9.3320   -6.3795    0.0000 C   0  0  2  0  0  0
   13.0780   -4.2177    0.0000 C   0  0
   13.0764   -5.3577    0.0000 N   0  0
   12.3808   -5.7479    0.0000 C   0  0
   11.0016   -5.7521    0.0000 O   0  0
   11.6896   -5.3437    0.0000 O   0  0
   13.0719   -7.7354    0.0000 C   0  0
   10.3165   -7.7438    0.0000 N   0  0
    8.6360   -6.7778    0.0000 C   0  0
   11.0063   -8.1432    0.0000 C   0  0
   11.0070   -8.9390    0.0000 C   0  0  1  0  0  0
   11.6955   -7.7426    0.0000 O   0  0
   10.3178   -9.3354    0.0000 N   0  0
   11.6968   -9.3343    0.0000 C   0  0
   11.6974  -10.1343    0.0000 C   0  0
    9.6280   -8.9401    0.0000 C   0  0
   10.3185  -10.1354    0.0000 C   0  0
    7.9475   -6.3802    0.0000 C   0  0
    7.2556   -6.7785    0.0000 C   0  0
    7.2566   -7.5775    0.0000 C   0  0
    7.9494   -7.9783    0.0000 C   0  0
    8.6412   -7.5759    0.0000 C   0  0
   11.0083  -10.5286    0.0000 C   0  0
   11.0090  -11.3286    0.0000 C   0  0
   11.6988  -11.7239    0.0000 C   0  0
   12.3921  -11.3275    0.0000 C   0  0
   12.3914  -10.5275    0.0000 C   0  0
  9 10  2  0
  5 22  1  6
 10 11  1  0
  1 23  1  1
 11 12  2  0
 16 24  1  1
 12 13  1  0
 13  8  2  0
 23 25  1  0
  6  7  1  0
 25 26  1  0
 12 14  1  0
 25 27  2  0
  4  3  1  6
 26 28  1  6
  9 15  1  0
 26 29  1  0
 29 30  1  0
 15 16  1  0
 28 31  1  0
  4  5  1  0
 28 32  1  0
 14 17  2  0
 16  1  1  0
  2  3  1  0
 17 18  1  0
  5  6  1  0
 24 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 24  1  0
  4 19  1  0
 19 18  1  0
  1  2  1  0
  2 20  2  0
  8  9  1  0
 19 21  2  0
 30 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 30  1  0
M  END
> <Source_Id>
C09994

> <Synonyms>
Adouetine Y

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adouetine Y

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](Oc3ccc(\C=C/NC1=O)cc3)c4ccccc4

> <MMDid>
6990

> <Molecular_Formula>
C34H40N4O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.304956

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
   10.9784   -7.3021    0.0000 C   0  0  2  0  0  0
   11.6742   -6.8979    0.0000 C   0  0
   12.3701   -7.2979    0.0000 N   0  0
   13.0659   -6.8938    0.0000 C   0  0  1  0  0  0
   13.7576   -7.2937    0.0000 C   0  0
   14.4534   -6.8896    0.0000 C   0  0
   10.6792   -4.3667    0.0000 C   0  0
   10.6792   -5.1750    0.0000 C   0  0
   11.3787   -5.5750    0.0000 C   0  0
   12.0740   -5.1750    0.0000 C   0  0
   12.0740   -4.3667    0.0000 C   0  0
   11.3787   -3.9667    0.0000 C   0  0
   12.7680   -3.9672    0.0000 C   0  0
    9.9816   -5.5754    0.0000 O   0  0
    9.9820   -6.7254    0.0000 C   0  0  2  0  0  0
   13.7655   -4.5427    0.0000 C   0  0
   13.7639   -5.6952    0.0000 N   0  0
   13.0641   -6.0896    0.0000 C   0  0
   11.6724   -6.0938    0.0000 O   0  0
   12.3687   -5.6854    0.0000 O   0  0
   10.9790   -8.1062    0.0000 N   0  0
    9.2860   -7.1320    0.0000 C   0  0
   11.6772   -8.5057    0.0000 C   0  0
   11.6778   -9.3140    0.0000 C   0  0  1  0  0  0
   12.3747   -8.1051    0.0000 O   0  0
    8.5891   -6.7260    0.0000 C   0  0
    7.8890   -7.1326    0.0000 C   0  0
    7.8899   -7.9400    0.0000 C   0  0
    8.5910   -8.3408    0.0000 C   0  0
    9.2912   -7.9384    0.0000 C   0  0
   15.1464   -7.2941    0.0000 C   0  0
   15.8422   -6.8900    0.0000 C   0  0
   15.8412   -6.0875    0.0000 C   0  0
   15.1444   -5.6851    0.0000 C   0  0
   14.4486   -6.0892    0.0000 C   0  0
   11.0317   -9.7864    0.0000 N   0  0
   11.2831  -10.5501    0.0000 C   0  0
   12.0872  -10.5493    0.0000 C   0  0
   12.3332   -9.7854    0.0000 C   0  0
   10.3333   -9.3792    0.0000 C   0  0
    9.6375   -9.7833    0.0000 C   0  0  2  0  0  0
    8.9458   -9.3792    0.0000 C   0  0
    8.2500   -9.7833    0.0000 C   0  0
   10.3340   -8.5750    0.0000 O   0  0
    9.6375  -10.5875    0.0000 N   0  0
    8.9439  -10.9875    0.0000 C   0  0
   10.3353  -10.9875    0.0000 C   0  0
    7.5532   -9.3809    0.0000 C   0  0
    6.8573   -9.7850    0.0000 C   0  0
    6.8583  -10.5875    0.0000 C   0  0
    7.5552  -10.9858    0.0000 C   0  0
    8.2510  -10.5858    0.0000 C   0  0
  3  4  1  0
  8 14  1  0
 14 15  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
  4  5  1  6
 13 16  2  0
 15  1  1  0
  2  3  1  0
 16 17  1  0
  5  6  1  0
  6 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  6  1  0
  4 18  1  0
 18 17  1  0
  7  8  1  0
  2 19  2  0
 24 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 24  1  0
  8  9  2  0
 36 40  1  0
 18 20  2  0
 40 41  1  0
  9 10  1  0
 41 42  1  0
  1 21  1  1
 42 43  1  0
 10 11  2  0
 40 44  2  0
 15 22  1  1
 41 45  1  1
 11 12  1  0
 45 46  1  0
 21 23  1  0
 45 47  1  0
 12  7  2  0
 24 23  1  6
  1  2  1  0
 23 25  2  0
 11 13  1  0
 43 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 43  1  0
M  END
> <Source_Id>
C09995

> <Synonyms>
Adouetine Z

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adouetine Z

> <Canonical_Smiles>
CN(C)[C@@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](Oc4ccc(\C=C/NC(=O)[C@H](Cc5ccccc5)NC3=O)cc4)c6ccccc6

> <MMDid>
6991

> <Molecular_Formula>
C42H45N5O5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.34207

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
    9.7576   -7.2396    0.0000 C   0  0  2  0  0  0
   10.4451   -6.8396    0.0000 C   0  0
   11.1326   -7.2354    0.0000 N   0  0
   11.8201   -6.8354    0.0000 C   0  0  2  0  0  0
    9.4583   -4.3375    0.0000 C   0  0
    9.4583   -5.1333    0.0000 C   0  0
   10.1495   -5.5292    0.0000 C   0  0
   10.8365   -5.1333    0.0000 C   0  0
   10.8365   -4.3375    0.0000 C   0  0
   10.1495   -3.9375    0.0000 C   0  0
   11.5263   -3.9380    0.0000 C   0  0
    8.7691   -5.5295    0.0000 O   0  0
    8.7695   -6.6712    0.0000 C   0  0  1  0  0  0
   12.5155   -4.5094    0.0000 C   0  0
   12.5139   -5.6493    0.0000 N   0  0
   11.8183   -6.0396    0.0000 C   0  0
   10.4433   -6.0438    0.0000 O   0  0
   11.1312   -5.6396    0.0000 O   0  0
    9.7582   -8.0354    0.0000 N   0  0
    8.0777   -7.0695    0.0000 C   0  0
    7.3878   -6.6745    0.0000 C   0  0
    8.0786   -7.8695    0.0000 C   0  0
   10.4480   -8.4349    0.0000 C   0  0
   10.4487   -9.2307    0.0000 C   0  0  1  0  0  0
   11.1372   -8.0343    0.0000 O   0  0
    9.7553   -9.6312    0.0000 N   0  0
   11.1384   -9.6301    0.0000 C   0  0
   11.1391  -10.4260    0.0000 C   0  0
    9.0655   -9.2318    0.0000 C   0  0
   11.8276   -9.2296    0.0000 C   0  0
   13.1949   -6.8294    0.0000 C   0  0
   12.4708   -7.1599    0.0000 C   0  0
   14.1476   -5.9604    0.0000 N   0  0
   13.3557   -6.0457    0.0000 C   0  0
   14.4740   -6.6885    0.0000 C   0  0
   13.8818   -7.2181    0.0000 C   0  0
   14.0477   -7.9992    0.0000 C   0  0
   14.8059   -8.2424    0.0000 C   0  0
   15.3981   -7.7129    0.0000 C   0  0
   15.2322   -6.9359    0.0000 C   0  0
  1 19  1  1
  9 10  1  0
 13 20  1  6
 10  5  2  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  9 11  1  0
 19 23  1  0
  1  2  1  0
 23 24  1  0
  6 12  1  0
 23 25  2  0
  3  4  1  0
 24 26  1  6
 12 13  1  0
 24 27  1  0
  4 32  1  6
 27 28  1  0
 11 14  2  0
 26 29  1  0
 13  1  1  0
 27 30  1  0
 14 15  1  0
 32 31  1  0
  5  6  1  0
  4 16  1  0
 31 36  1  0
 35 33  1  0
 33 34  1  0
 34 31  2  0
 16 15  1  0
  6  7  2  0
  2 17  2  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <Source_Id>
C09996

> <Synonyms>
Americine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Americine

> <Canonical_Smiles>
CN[C@@H](C(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(\C=C/NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)cc2)C(C)C

> <MMDid>
6992

> <Molecular_Formula>
C31H39N5O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.300205

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
    7.6699   -5.7917    0.0000 C   0  0
    9.3451   -5.1646    0.0000 C   0  0  2  0  0  0
   10.0326   -4.7646    0.0000 C   0  0
   10.7201   -5.1604    0.0000 N   0  0
   11.4117   -4.7604    0.0000 C   0  0  1  0  0  0
   12.0992   -5.1562    0.0000 C   0  0  2  0  0  0
   12.7867   -4.7562    0.0000 C   0  0
   13.4742   -5.1521    0.0000 C   0  0
    9.0500   -2.2583    0.0000 C   0  0
    9.0500   -3.0583    0.0000 C   0  0
    9.7412   -3.4542    0.0000 C   0  0
   10.4282   -3.0583    0.0000 C   0  0
   10.4282   -2.2583    0.0000 C   0  0
    9.7412   -1.8625    0.0000 C   0  0
   11.1180   -1.8630    0.0000 C   0  0
    8.3566   -3.4545    0.0000 O   0  0
    8.3570   -4.5962    0.0000 C   0  0  1  0  0  0
   12.1071   -2.4344    0.0000 C   0  0
   12.1055   -3.5743    0.0000 N   0  0
   11.4099   -3.9646    0.0000 C   0  0
   10.0308   -3.9688    0.0000 O   0  0
   10.7187   -3.5604    0.0000 O   0  0
   12.1010   -5.9521    0.0000 C   0  0
    9.3457   -5.9604    0.0000 N   0  0
    7.6652   -4.9945    0.0000 C   0  0
    6.9752   -4.5995    0.0000 C   0  0
   10.0355   -6.3599    0.0000 C   0  0
   10.0362   -7.1557    0.0000 C   0  0  1  0  0  0
   10.7247   -5.9593    0.0000 O   0  0
    9.3470   -7.5521    0.0000 N   0  0
   10.7259   -7.5510    0.0000 C   0  0
   10.7266   -8.3510    0.0000 C   0  0
    8.6572   -7.1568    0.0000 C   0  0
    9.3476   -8.3521    0.0000 C   0  0
   10.0854   -8.8216    0.0000 C   0  0
   10.3326   -9.5769    0.0000 N   0  0
   11.3744   -8.8206    0.0000 C   0  0
   11.1253   -9.5738    0.0000 C   0  0
   11.6574  -10.1671    0.0000 C   0  0
   12.4346  -10.0073    0.0000 C   0  0
   12.6837   -9.2499    0.0000 C   0  0
   12.1516   -8.6565    0.0000 C   0  0
  9 10  1  0
 20 22  2  0
 10 11  2  0
  6 23  1  6
 11 12  1  0
  2 24  1  1
 12 13  2  0
 17 25  1  6
 13 14  1  0
 25 26  1  0
 25  1  1  0
 14  9  2  0
  7  8  1  0
 24 27  1  0
 13 15  1  0
 27 28  1  0
  5  4  1  6
 27 29  2  0
 10 16  1  0
 28 30  1  6
 28 31  1  0
 16 17  1  0
 31 32  1  0
  5  6  1  0
 30 33  1  0
 15 18  2  0
 30 34  1  0
 17  2  1  0
  3  4  1  0
 32 35  2  0
 35 36  1  0
 36 38  1  0
 37 32  1  0
 18 19  1  0
  6  7  1  0
  5 20  1  0
 20 19  1  0
  2  3  1  0
  3 21  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <Source_Id>
C09997

> <Synonyms>
Amphibine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amphibine A

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)[C@@H](Oc4ccc(\C=C/NC1=O)cc4)C(C)C

> <MMDid>
6993

> <Molecular_Formula>
C33H43N5O4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.331505

$$$$

  SciTegic01210910582D

 49 53  0  0  1  0            999 V2000
    7.9240  -11.7238    0.0000 C   0  0
    7.9246  -12.5321    0.0000 C   0  0  1  0  0  0
    8.6214  -11.3191    0.0000 O   0  0
    7.2743  -13.0087    0.0000 N   0  0
    6.5718  -12.6014    0.0000 C   0  0
    5.8718  -13.0056    0.0000 C   0  0  2  0  0  0
    5.1760  -12.6014    0.0000 C   0  0
    4.4760  -13.0056    0.0000 C   0  0
    6.5725  -11.7931    0.0000 O   0  0
    5.8718  -13.8139    0.0000 N   0  0
    5.1740  -14.2181    0.0000 C   0  0
    6.5738  -14.2181    0.0000 C   0  0
    3.7791  -12.6032    0.0000 C   0  0
    3.0791  -13.0073    0.0000 C   0  0
    3.0801  -13.8139    0.0000 C   0  0
    3.7811  -14.2164    0.0000 C   0  0
    4.4769  -13.8122    0.0000 C   0  0
    8.6176  -12.9348    0.0000 C   0  0  2  0  0  0
    9.3176  -12.5306    0.0000 C   0  0
   10.0135  -12.9348    0.0000 C   0  0
    8.6176  -13.7431    0.0000 C   0  0
    8.2617   -9.9313    0.0000 C   0  0
    8.9576  -10.3313    0.0000 N   0  0
    9.6576   -9.9271    0.0000 C   0  0  1  0  0  0
   10.3576  -10.3271    0.0000 C   0  0
   11.0534   -9.9229    0.0000 C   0  0
    7.2625   -7.3875    0.0000 C   0  0
    7.2625   -8.1958    0.0000 C   0  0
    7.9620   -8.6000    0.0000 C   0  0
    8.6615   -8.1958    0.0000 C   0  0
    8.6615   -7.3875    0.0000 C   0  0
    7.9620   -6.9833    0.0000 C   0  0
    9.3638   -6.9839    0.0000 C   0  0
    6.5607   -8.6004    0.0000 O   0  0
   10.3655   -7.5636    0.0000 C   0  0
   10.3639   -8.7243    0.0000 N   0  0
    9.6558   -9.1188    0.0000 C   0  0
    8.2599   -9.1229    0.0000 O   0  0
    8.9562   -8.7104    0.0000 O   0  0
   11.7505  -10.3275    0.0000 C   0  0
   12.4505   -9.9233    0.0000 C   0  0
   12.4496   -9.1167    0.0000 C   0  0
   11.7486   -8.7142    0.0000 C   0  0
   11.0486   -9.1184    0.0000 C   0  0
    7.5558  -10.3336    0.0000 C   0  0  2  0  0  0
    6.8633   -9.9266    0.0000 C   0  0  2  0  0  0
    6.2615  -10.4602    0.0000 C   0  0
    6.5829  -11.2006    0.0000 C   0  0
    7.3841  -11.1198    0.0000 N   0  0
  6  7  1  0
 25 26  1  0
  2  4  1  6
  7  8  1  0
  8 13  2  0
 13 14  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
 15 16  1  0
 31 33  1  0
 16 17  2  0
 28 34  1  0
 17  8  1  0
 33 35  2  0
  5  9  2  0
 35 36  1  0
  2 18  1  0
 24 37  1  0
 37 36  1  0
  4  5  1  0
 22 38  2  0
 18 19  1  0
 37 39  2  0
  6 10  1  1
 19 20  1  0
  1  3  2  0
 18 21  1  6
 10 11  1  0
 26 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 26  1  0
 45 22  1  1
  5  6  1  0
 22 23  1  0
 10 12  1  0
 23 24  1  0
 45 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  1  0
 49 45  1  0
 34 46  1  0
 49  1  1  0
  1  2  1  0
 24 25  1  6
M  END
> <Source_Id>
C09998

> <Synonyms>
Amphibine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amphibine B

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N2CC[C@@H]3Oc4ccc(\C=C/NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]23)cc4

> <MMDid>
6994

> <Molecular_Formula>
C39H47N5O5

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.35772

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
    4.2201   -8.5312    0.0000 C   0  0  2  0  0  0
    4.9076   -8.1312    0.0000 C   0  0
    5.5951   -8.5271    0.0000 N   0  0
    6.2867   -8.1271    0.0000 C   0  0  1  0  0  0
    6.9742   -8.5229    0.0000 C   0  0
    7.6617   -8.1229    0.0000 C   0  0
    3.9250   -5.6292    0.0000 C   0  0
    3.9250   -6.4250    0.0000 C   0  0
    4.6162   -6.8208    0.0000 C   0  0
    5.3032   -6.4250    0.0000 C   0  0
    5.3032   -5.6292    0.0000 C   0  0
    4.6162   -5.2292    0.0000 C   0  0
    5.9930   -5.2297    0.0000 C   0  0
    3.2316   -6.8212    0.0000 O   0  0
    3.2320   -7.9629    0.0000 C   0  0  2  0  0  0
    6.9821   -5.8011    0.0000 C   0  0
    6.9805   -6.9410    0.0000 N   0  0
    6.2849   -7.3313    0.0000 C   0  0
    4.9058   -7.3354    0.0000 O   0  0
    5.5937   -6.9312    0.0000 O   0  0
    4.2207   -9.3271    0.0000 N   0  0
    2.5402   -8.3612    0.0000 C   0  0
    4.9105   -9.7265    0.0000 C   0  0
    5.5997   -9.3260    0.0000 O   0  0
    1.8516   -7.9635    0.0000 C   0  0
    1.1598   -8.3618    0.0000 C   0  0
    1.1608   -9.1650    0.0000 C   0  0
    1.8535   -9.5617    0.0000 C   0  0
    2.5453   -9.1634    0.0000 C   0  0
    8.3464   -8.5233    0.0000 C   0  0
    9.0339   -8.1233    0.0000 C   0  0
    9.0329   -7.3292    0.0000 C   0  0
    8.3444   -6.9351    0.0000 C   0  0
    7.6569   -7.3309    0.0000 C   0  0
    4.9112  -10.5224    0.0000 C   0  0  1  0  0  0
    4.2220  -10.9229    0.0000 N   0  0
    5.6009  -10.9218    0.0000 C   0  0  2  0  0  0
    6.2943  -10.5212    0.0000 C   0  0
    6.9841  -10.9207    0.0000 C   0  0
    4.2226  -11.7187    0.0000 C   0  0
    3.5322  -10.5235    0.0000 C   0  0
    6.9761   -9.3187    0.0000 O   0  0
    5.6016  -11.7176    0.0000 C   0  0
 10 11  2  0
 15 22  1  1
 11 12  1  0
 21 23  1  0
 12  7  2  0
 23 24  2  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
  8 14  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 14 15  1  0
  4  5  1  6
 13 16  2  0
 15  1  1  0
  2  3  1  0
 16 17  1  0
  6 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  6  1  0
  5  6  1  0
 23 35  1  0
  4 18  1  0
 35 36  1  6
 18 17  1  0
 35 37  1  0
  7  8  1  0
 37 38  1  0
  2 19  2  0
 38 39  1  0
  8  9  2  0
 36 40  1  0
 18 20  2  0
 36 41  1  0
  9 10  1  0
  5 42  2  0
  1 21  1  1
 37 43  1  6
M  END
> <Source_Id>
C09999

> <Synonyms>
Aralionine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aralionine A

> <Canonical_Smiles>
CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(\C=C/NC(=O)[C@@H](NC1=O)C(=O)c3ccccc3)cc2)c4ccccc4

> <MMDid>
6995

> <Molecular_Formula>
C34H38N4O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.284221

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    7.4201   -9.4729    0.0000 C   0  0  2  0  0  0
    8.1076   -9.0771    0.0000 C   0  0
    7.1208   -6.5708    0.0000 C   0  0
    7.1208   -7.3667    0.0000 C   0  0
    7.8120   -7.7667    0.0000 C   0  0
    8.4990   -7.3667    0.0000 C   0  0
    8.4990   -6.5708    0.0000 C   0  0
    7.8120   -6.1708    0.0000 C   0  0
    9.1930   -6.1714    0.0000 C   0  0
    6.4316   -7.7670    0.0000 O   0  0
    6.4320   -8.9045    0.0000 C   0  0  2  0  0  0
   10.1780   -6.7427    0.0000 C   0  0
   10.1764   -7.8868    0.0000 N   0  0
    9.4808   -8.2729    0.0000 C   0  0
    8.1058   -8.2771    0.0000 O   0  0
    8.7937   -7.8729    0.0000 O   0  0
    7.4207  -10.3812    0.0000 N   0  0
    5.7402   -9.3070    0.0000 C   0  0
    8.1105  -10.7807    0.0000 C   0  0
    8.1112  -11.5765    0.0000 C   0  0  1  0  0  0
    7.4220  -11.9771    0.0000 N   0  0
    8.8009  -11.9760    0.0000 C   0  0
    8.8016  -12.7718    0.0000 C   0  0
    6.7322  -11.5776    0.0000 C   0  0
    7.4226  -12.7729    0.0000 C   0  0
    5.0516   -8.9052    0.0000 C   0  0
    4.3598   -9.3076    0.0000 C   0  0
    4.3608  -10.1067    0.0000 C   0  0
    5.0535  -10.5033    0.0000 C   0  0
    5.7453  -10.1050    0.0000 C   0  0
    8.1125  -13.1703    0.0000 C   0  0
    8.1131  -13.9661    0.0000 C   0  0
    8.8029  -14.3656    0.0000 C   0  0
    9.4921  -13.9650    0.0000 C   0  0
    9.4914  -13.1692    0.0000 C   0  0
    9.4826   -9.0729    0.0000 C   0  0  1  0  0  0
    8.7936   -9.4717    0.0000 N   0  0
    8.9640  -10.2541    0.0000 C   0  0
    9.7566  -10.3333    0.0000 C   0  0
   10.0775   -9.6027    0.0000 C   0  0
    8.6747  -10.4593    0.0000 O   0  0
  4 10  1  0
 20 21  1  6
  2 37  1  0
 20 22  1  0
 10 11  1  0
 22 23  1  0
  3  4  1  0
 21 24  1  0
  9 12  2  0
 21 25  1  0
 11  1  1  0
  4  5  2  0
 12 13  1  0
  5  6  1  0
 36 14  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 18  1  0
 14 13  1  0
  6  7  2  0
  2 15  2  0
  7  8  1  0
 14 16  2  0
  8  3  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 23  1  0
  1 17  1  1
 11 18  1  1
  7  9  1  0
 17 19  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  6
  1  2  1  0
 19 41  2  0
 19 20  1  0
M  END
> <Source_Id>
C10000

> <Synonyms>
Canthiumine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Canthiumine

> <Canonical_Smiles>
CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](Oc3ccc(\C=C/NC(=O)[C@@H]4CCCN4C2=O)cc3)c5ccccc5

> <MMDid>
6996

> <Molecular_Formula>
C33H36N4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.273656

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   14.4492  -15.3771    0.0000 C   0  0  2  0  0  0
   15.1367  -14.9812    0.0000 C   0  0
   15.8201  -15.3729    0.0000 N   0  0
   16.5034  -14.9770    0.0000 C   0  0  1  0  0  0
   17.1909  -15.3687    0.0000 C   0  0
   17.8742  -14.9729    0.0000 C   0  0
   14.1542  -12.4875    0.0000 C   0  0
   14.1542  -13.2791    0.0000 C   0  0
   14.8412  -13.6750    0.0000 C   0  0
   15.5282  -13.2791    0.0000 C   0  0
   15.5282  -12.4875    0.0000 C   0  0
   14.8412  -12.0916    0.0000 C   0  0
   16.2138  -12.0922    0.0000 C   0  0
   13.4691  -13.6753    0.0000 O   0  0
   13.4695  -14.8128    0.0000 C   0  0  1  0  0  0
   17.1988  -12.6594    0.0000 C   0  0
   17.1972  -13.7951    0.0000 N   0  0
   16.5016  -14.1854    0.0000 C   0  0
   15.1349  -14.1896    0.0000 O   0  0
   15.8187  -13.7812    0.0000 O   0  0
   14.4499  -16.1687    0.0000 N   0  0
   12.7777  -15.2111    0.0000 C   0  0
   15.1397  -16.5640    0.0000 C   0  0
   15.1403  -17.3598    0.0000 C   0  0  1  0  0  0
   15.8247  -16.1676    0.0000 O   0  0
   18.5547  -15.3691    0.0000 C   0  0
   19.2422  -14.9733    0.0000 C   0  0
   19.2412  -14.1833    0.0000 C   0  0
   18.5527  -13.7850    0.0000 C   0  0
   17.8694  -14.1850    0.0000 C   0  0
   14.5025  -17.8239    0.0000 N   0  0
   14.7456  -18.5792    0.0000 C   0  0
   15.5414  -18.5784    0.0000 C   0  0
   15.7832  -17.8228    0.0000 C   0  0
   13.8125  -17.4250    0.0000 C   0  0
   12.0919  -14.8161    0.0000 C   0  0
   12.7786  -16.0028    0.0000 C   0  0
  7  8  1  0
  2 19  2  0
  8  9  2  0
 18 20  2  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  6
 11 12  1  0
 21 23  1  0
 12  7  2  0
 24 23  1  6
  1  2  1  0
 23 25  2  0
 11 13  1  0
  3  4  1  0
  8 14  1  0
 14 15  1  0
  6 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  6  1  0
  4  5  1  6
 13 16  2  0
 15  1  1  0
  2  3  1  0
 24 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 24  1  0
 16 17  1  0
 31 35  1  0
  5  6  1  0
 22 36  1  0
  4 18  1  0
 22 37  1  0
 18 17  1  0
M  END
> <Source_Id>
C10001

> <Synonyms>
Ceanothine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ceanothine B

> <Canonical_Smiles>
CC(C)[C@@H]1Oc2ccc(\C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]1NC(=O)[C@@H]4CCCN4C)cc2

> <MMDid>
6997

> <Molecular_Formula>
C29H36N4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.273656

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
    8.2242   -6.7104    0.0000 C   0  0  2  0  0  0
    8.9117   -6.3104    0.0000 C   0  0
    9.5992   -6.7063    0.0000 N   0  0
   10.2909   -6.3063    0.0000 C   0  0  1  0  0  0
   10.9784   -6.7021    0.0000 C   0  0
   11.6659   -6.3021    0.0000 C   0  0
    7.9292   -3.8042    0.0000 C   0  0
    7.9292   -4.6042    0.0000 C   0  0
    8.6204   -5.0000    0.0000 C   0  0
    9.3074   -4.6042    0.0000 C   0  0
    9.3074   -3.8042    0.0000 C   0  0
    8.6204   -3.4083    0.0000 C   0  0
    9.9971   -3.4089    0.0000 C   0  0
    7.2357   -5.0004    0.0000 O   0  0
    7.2362   -6.1379    0.0000 C   0  0  2  0  0  0
   10.9863   -3.9802    0.0000 C   0  0
   10.9847   -5.1202    0.0000 N   0  0
   10.2891   -5.5104    0.0000 C   0  0
    8.9099   -5.5146    0.0000 O   0  0
    9.5979   -5.1062    0.0000 O   0  0
    8.2249   -7.5062    0.0000 N   0  0
    6.5444   -6.5403    0.0000 C   0  0
    8.9147   -7.9057    0.0000 C   0  0
    9.6038   -7.5051    0.0000 O   0  0
    5.8558   -6.1385    0.0000 C   0  0
    5.1640   -6.5410    0.0000 C   0  0
    5.1649   -7.3400    0.0000 C   0  0
    5.8577   -7.7408    0.0000 C   0  0
    6.5495   -7.3384    0.0000 C   0  0
   12.3505   -6.7025    0.0000 C   0  0
   13.0380   -6.3025    0.0000 C   0  0
   13.0371   -5.5083    0.0000 C   0  0
   12.3486   -5.1101    0.0000 C   0  0
   11.6611   -5.5101    0.0000 C   0  0
    8.9153   -8.7015    0.0000 C   0  0  1  0  0  0
    8.2262   -9.0979    0.0000 N   0  0
    9.6051   -9.0968    0.0000 C   0  0
    8.2268   -9.8979    0.0000 C   0  0
    7.5364   -8.7026    0.0000 C   0  0
    9.6058   -9.8968    0.0000 C   0  0
    8.9166  -10.2932    0.0000 C   0  0
   10.2997  -10.2921    0.0000 C   0  0
  1 21  1  1
 10 11  2  0
 15 22  1  1
 11 12  1  0
 21 23  1  0
 12  7  2  0
 23 24  2  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
  8 14  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 14 15  1  0
  4  5  1  6
 13 16  2  0
 15  1  1  0
  2  3  1  0
 16 17  1  0
  6 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  6  1  0
  5  6  1  0
 23 35  1  0
  4 18  1  0
 35 36  1  6
 18 17  1  0
 35 37  1  0
  7  8  1  0
 36 38  1  0
  2 19  2  0
 36 39  1  0
  8  9  2  0
 37 40  1  0
 18 20  2  0
 40 41  1  0
  9 10  1  0
 40 42  1  0
M  END
> <Source_Id>
C10002

> <Synonyms>
Crenatine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crenatine A

> <Canonical_Smiles>
CC(C)C[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(\C=C/NC(=O)[C@H](Cc3ccccc3)NC1=O)cc2)c4ccccc4

> <MMDid>
6998

> <Molecular_Formula>
C34H40N4O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.304956

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
    7.1909  -10.1146    0.0000 C   0  0  2  0  0  0
    7.8701   -9.7188    0.0000 C   0  0
    8.5534  -10.1104    0.0000 N   0  0
    9.2326   -9.7146    0.0000 C   0  0  1  0  0  0
    9.9159  -10.1062    0.0000 C   0  0
   10.5992   -9.7104    0.0000 C   0  0
    6.8958   -7.2375    0.0000 C   0  0
    6.8958   -8.0250    0.0000 C   0  0
    7.5787   -8.4208    0.0000 C   0  0
    8.2615   -8.0250    0.0000 C   0  0
    8.2615   -7.2375    0.0000 C   0  0
    7.5787   -6.8417    0.0000 C   0  0
    8.9471   -6.8422    0.0000 C   0  0
    6.2107   -8.4212    0.0000 O   0  0
    6.2112   -9.5504    0.0000 C   0  0  1  0  0  0
    9.9238   -7.4094    0.0000 C   0  0
    9.9222   -8.5410    0.0000 N   0  0
    9.2308   -8.9271    0.0000 C   0  0
    7.8683   -8.9313    0.0000 O   0  0
    8.5521   -8.5271    0.0000 O   0  0
    7.1915  -10.9021    0.0000 N   0  0
    5.5277   -9.9487    0.0000 C   0  0
    7.8730  -11.2974    0.0000 C   0  0
    8.5580  -10.9010    0.0000 O   0  0
    5.5328  -10.7384    0.0000 C   0  0
   10.5944   -8.9267    0.0000 C   0  0
    7.8737  -12.0849    0.0000 C   0  0  1  0  0  0
    7.1928  -12.4812    0.0000 N   0  0
    8.5593  -12.4801    0.0000 C   0  0  2  0  0  0
    9.2401  -12.0837    0.0000 C   0  0
    9.9257  -12.4790    0.0000 C   0  0
    7.1935  -13.2687    0.0000 C   0  0
    6.5072  -12.0860    0.0000 C   0  0
    8.5599  -13.2676    0.0000 C   0  0
   11.2818  -10.1037    0.0000 C   0  0
    4.8409   -9.5555    0.0000 C   0  0
  4 18  1  0
 18 17  1  0
  7  8  1  0
  2 19  2  0
  8  9  2  0
 18 20  2  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  6
 11 12  1  0
 21 23  1  0
 12  7  2  0
 23 24  2  0
  1  2  1  0
 25 22  1  0
 11 13  1  0
 26  6  1  0
  3  4  1  0
 23 27  1  0
  8 14  1  0
 27 28  1  6
 27 29  1  0
 14 15  1  0
 29 30  1  0
  4  5  1  6
 30 31  1  0
 13 16  2  0
 28 32  1  0
 15  1  1  0
 28 33  1  0
  2  3  1  0
 29 34  1  6
 16 17  1  0
  6 35  1  0
  5  6  1  0
 22 36  1  0
M  END
> <Source_Id>
C10003

> <Synonyms>
Frangulanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Frangulanine

> <Canonical_Smiles>
CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(\C=C/NC(=O)[C@H](CC(C)C)NC1=O)cc2)C(C)C

> <MMDid>
6999

> <Molecular_Formula>
C28H44N4O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.336256

$$$$

  SciTegic01210910582D

 49 52  0  0  1  0            999 V2000
   15.2159  -14.4438    0.0000 C   0  0  2  0  0  0
   15.9076  -14.0437    0.0000 C   0  0
   16.5992  -14.4396    0.0000 N   0  0
   17.2909  -14.0396    0.0000 C   0  0  2  0  0  0
   14.9167  -11.5250    0.0000 C   0  0
   14.9167  -12.3250    0.0000 C   0  0
   15.6120  -12.7250    0.0000 C   0  0
   16.3032  -12.3250    0.0000 C   0  0
   16.3032  -11.5250    0.0000 C   0  0
   15.6120  -11.1250    0.0000 C   0  0
   16.9971  -11.1255    0.0000 C   0  0
   14.2232  -12.7254    0.0000 O   0  0
   14.2237  -13.8712    0.0000 C   0  0
   17.9905  -11.7011    0.0000 C   0  0
   17.9889  -12.8452    0.0000 N   0  0
   17.2891  -13.2354    0.0000 C   0  0
   15.9058  -13.2396    0.0000 O   0  0
   16.5979  -12.8312    0.0000 O   0  0
   15.2165  -15.2437    0.0000 N   0  0
   15.9105  -15.6432    0.0000 C   0  0
   15.9112  -16.4432    0.0000 C   0  0  1  0  0  0
   16.6038  -15.2426    0.0000 O   0  0
   15.2178  -16.8437    0.0000 N   0  0
   16.6051  -16.8426    0.0000 C   0  0
   16.6058  -17.6426    0.0000 C   0  0
   14.5239  -16.4443    0.0000 C   0  0
   17.2984  -16.4421    0.0000 C   0  0
   18.6740  -14.0336    0.0000 C   0  0
   17.9417  -14.3599    0.0000 C   0  0
   19.6309  -13.1562    0.0000 N   0  0
   18.8349  -13.2415    0.0000 C   0  0
   19.9573  -13.8885    0.0000 C   0  0
   19.3651  -14.4222    0.0000 C   0  0
   19.5311  -15.2033    0.0000 C   0  0
   20.2893  -15.4507    0.0000 C   0  0
   20.8856  -14.9170    0.0000 C   0  0
   20.7197  -14.1359    0.0000 C   0  0
   13.4208  -13.8750    0.0000 C   0  0
   13.8208  -14.5625    0.0000 C   0  0
   16.9980  -10.3255    0.0000 O   0  0
   13.8292  -16.8417    0.0000 C   0  0  2  0  0  0
   13.1375  -16.4417    0.0000 C   0  0  2  0  0  0
   12.4458  -16.8417    0.0000 C   0  0
   14.5250  -15.6443    0.0000 O   0  0
   13.8273  -17.6417    0.0000 N   0  0
   13.1327  -18.0442    0.0000 C   0  0
   14.5199  -18.0475    0.0000 C   0  0
   13.1375  -15.6417    0.0000 C   0  0
   11.7517  -16.4425    0.0000 C   0  0
  1  2  1  0
 21 24  1  0
  6 12  1  0
 24 25  1  0
  3  4  1  0
 23 26  1  0
 12 13  1  0
 24 27  1  0
  4 29  1  6
 11 14  1  0
 29 28  1  0
 13  1  1  0
 28 33  1  0
 32 30  1  0
 30 31  1  0
 31 28  2  0
 14 15  1  0
  5  6  1  0
  4 16  1  0
 16 15  1  0
  6  7  2  0
  2 17  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  7  8  1  0
 13 38  1  0
 16 18  2  0
 13 39  1  0
  8  9  2  0
 11 40  2  0
  1 19  1  1
 26 41  1  0
  9 10  1  0
 41 42  1  0
 19 20  1  0
 42 43  1  0
 10  5  2  0
 26 44  2  0
 20 21  1  0
 41 45  1  1
  2  3  1  0
 45 46  1  0
 20 22  2  0
 45 47  1  0
  9 11  1  0
 42 48  1  6
 21 23  1  6
 43 49  1  0
M  END
> <Source_Id>
C10004

> <Synonyms>
Hymenocardine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymenocardine

> <Canonical_Smiles>
CC[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)c4ccc(OC1(C)C)cc4

> <MMDid>
7000

> <Molecular_Formula>
C37H50N6O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.379184

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
    8.6951   -4.4479    0.0000 C   0  0  2  0  0  0
    9.3784   -4.0521    0.0000 C   0  0
   10.0617   -4.4437    0.0000 N   0  0
   10.7492   -4.0479    0.0000 C   0  0  1  0  0  0
   11.4326   -4.4396    0.0000 C   0  0
   12.1159   -4.0437    0.0000 C   0  0
    8.3958   -1.5583    0.0000 C   0  0
    8.3958   -2.3500    0.0000 C   0  0
    9.0870   -2.7458    0.0000 C   0  0
    9.7699   -2.3500    0.0000 C   0  0
    9.7699   -1.5583    0.0000 C   0  0
    9.0870   -1.1625    0.0000 C   0  0
   10.4555   -1.1630    0.0000 C   0  0
    7.7107   -2.7462    0.0000 O   0  0
    7.7112   -3.8795    0.0000 C   0  0  2  0  0  0
   11.4405   -1.7302    0.0000 C   0  0
   11.4389   -2.8660    0.0000 N   0  0
   10.7474   -3.2521    0.0000 C   0  0
    9.3766   -3.2563    0.0000 O   0  0
   10.0604   -2.8521    0.0000 O   0  0
    8.6957   -5.2396    0.0000 N   0  0
    7.0235   -4.2820    0.0000 C   0  0
    9.3813   -5.6349    0.0000 C   0  0
   10.0663   -5.2385    0.0000 O   0  0
    6.3350   -3.8802    0.0000 C   0  0
    5.6473   -4.2826    0.0000 C   0  0
    5.6483   -5.0775    0.0000 C   0  0
    6.3369   -5.4742    0.0000 C   0  0
    7.0287   -5.0759    0.0000 C   0  0
   12.1111   -3.2517    0.0000 C   0  0
    9.3820   -6.4307    0.0000 C   0  0  1  0  0  0
    8.6970   -6.8271    0.0000 N   0  0
   10.0676   -6.8260    0.0000 C   0  0  1  0  0  0
   10.7568   -6.4296    0.0000 C   0  0
   11.4424   -6.8249    0.0000 C   0  0
    8.6976   -7.6187    0.0000 C   0  0
    8.0072   -6.4318    0.0000 C   0  0
   10.0683   -7.6176    0.0000 C   0  0
   12.8068   -4.4371    0.0000 C   0  0
  8  9  2  0
 18 20  2  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  1
 11 12  1  0
 21 23  1  0
 12  7  2  0
 23 24  2  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
  8 14  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 14 15  1  0
  4  5  1  6
 30  6  1  0
 13 16  2  0
 23 31  1  0
 15  1  1  0
 31 32  1  6
  2  3  1  0
 31 33  1  0
 16 17  1  0
 33 34  1  0
  5  6  1  0
 34 35  1  0
  4 18  1  0
 32 36  1  0
 18 17  1  0
 32 37  1  0
  7  8  1  0
 33 38  1  1
  2 19  2  0
  6 39  1  0
M  END
> <Source_Id>
C10005

> <Synonyms>
Integerrenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Integerrenine

> <Canonical_Smiles>
CC[C@@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(\C=C/NC(=O)[C@H](CC(C)C)NC1=O)cc2)c3ccccc3

> <MMDid>
7001

> <Molecular_Formula>
C31H42N4O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.320606

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
   11.5576   -9.3646    0.0000 C   0  0  2  0  0  0
   12.2451   -8.9646    0.0000 C   0  0
   12.9326   -9.3604    0.0000 N   0  0
   13.6242   -8.9604    0.0000 C   0  0  1  0  0  0
   14.3117   -9.3562    0.0000 C   0  0
   14.9992   -8.9563    0.0000 C   0  0
   11.2625   -6.4625    0.0000 C   0  0
   11.2625   -7.2583    0.0000 C   0  0
   11.9537   -7.6542    0.0000 C   0  0
   12.6407   -7.2583    0.0000 C   0  0
   12.6407   -6.4625    0.0000 C   0  0
   11.9537   -6.0625    0.0000 C   0  0
   13.3305   -6.0630    0.0000 C   0  0
   10.5691   -7.6545    0.0000 O   0  0
   10.5695   -8.7962    0.0000 C   0  0  2  0  0  0
   14.3196   -6.6344    0.0000 C   0  0
   14.3180   -7.7743    0.0000 N   0  0
   13.6224   -8.1646    0.0000 C   0  0
   12.2433   -8.1688    0.0000 O   0  0
   12.9312   -7.7646    0.0000 O   0  0
   11.5582  -10.1604    0.0000 N   0  0
    9.8777   -9.1945    0.0000 C   0  0
   12.2480  -10.5599    0.0000 C   0  0
   12.9372  -10.1593    0.0000 O   0  0
    9.1891   -8.7968    0.0000 C   0  0
    8.4973   -9.1951    0.0000 C   0  0
    8.4983   -9.9984    0.0000 C   0  0
    9.1910  -10.3950    0.0000 C   0  0
    9.8828   -9.9967    0.0000 C   0  0
   15.6839   -9.3566    0.0000 C   0  0
   16.3714   -8.9566    0.0000 C   0  0
   16.3704   -8.1625    0.0000 C   0  0
   15.6819   -7.7684    0.0000 C   0  0
   14.9944   -8.1642    0.0000 C   0  0
   12.2487  -11.3557    0.0000 C   0  0  1  0  0  0
   11.5595  -11.7562    0.0000 N   0  0
   12.9384  -11.7551    0.0000 C   0  0
   11.5601  -12.5521    0.0000 C   0  0
   10.8697  -11.3568    0.0000 C   0  0
   12.9391  -12.5510    0.0000 C   0  0
   13.6318  -11.3546    0.0000 C   0  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  1
 11 12  1  0
 21 23  1  0
 12  7  2  0
 23 24  2  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
  8 14  1  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 14 15  1  0
  4  5  1  6
 13 16  2  0
 15  1  1  0
  2  3  1  0
 16 17  1  0
  6 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  6  1  0
  5  6  1  0
 23 35  1  0
  4 18  1  0
 35 36  1  6
 18 17  1  0
 35 37  1  0
  7  8  1  0
 36 38  1  0
  2 19  2  0
 36 39  1  0
  8  9  2  0
 37 40  1  0
 18 20  2  0
 37 41  1  0
M  END
> <Source_Id>
C10006

> <Synonyms>
Integerressine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Integerressine

> <Canonical_Smiles>
CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(\C=C/NC(=O)[C@H](Cc3ccccc3)NC1=O)cc2)c4ccccc4

> <MMDid>
7002

> <Molecular_Formula>
C33H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.289306

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   11.0951   -8.0312    0.0000 C   0  0  2  0  0  0
   11.7867   -7.6312    0.0000 C   0  0
   12.4784   -8.0271    0.0000 N   0  0
   13.1701   -7.6271    0.0000 C   0  0  2  0  0  0
   10.7958   -5.1125    0.0000 C   0  0
   10.7958   -5.9167    0.0000 C   0  0
   11.4912   -6.3167    0.0000 C   0  0
   12.1824   -5.9167    0.0000 C   0  0
   12.1824   -5.1125    0.0000 C   0  0
   11.4912   -4.7125    0.0000 C   0  0
   12.8763   -4.7130    0.0000 C   0  0
   10.1024   -6.3170    0.0000 O   0  0
   10.1028   -7.4587    0.0000 C   0  0  2  0  0  0
   13.8696   -5.2886    0.0000 C   0  0
   13.8680   -6.4368    0.0000 N   0  0
   13.1683   -6.8271    0.0000 C   0  0
   11.7849   -6.8313    0.0000 O   0  0
   12.4771   -6.4229    0.0000 O   0  0
   11.0957   -8.8313    0.0000 N   0  0
    9.4110   -7.8612    0.0000 C   0  0
   11.7897   -9.2307    0.0000 C   0  0
   11.7903  -10.0349    0.0000 C   0  0  1  0  0  0
   12.4830   -8.8301    0.0000 O   0  0
   11.0970  -10.4354    0.0000 N   0  0
   12.4843  -10.4343    0.0000 C   0  0
   12.4849  -11.2343    0.0000 C   0  0
   10.4030  -10.0360    0.0000 C   0  0
   13.1776  -10.0337    0.0000 C   0  0
   14.5532   -7.6211    0.0000 C   0  0
   13.8208   -7.9516    0.0000 C   0  0
   15.5101   -6.7437    0.0000 N   0  0
   14.7140   -6.8332    0.0000 C   0  0
   15.8407   -7.4760    0.0000 C   0  0
   15.2443   -8.0097    0.0000 C   0  0
   15.4102   -8.7950    0.0000 C   0  0
   16.1684   -9.0424    0.0000 C   0  0
   16.7648   -8.5087    0.0000 C   0  0
   16.5989   -7.7234    0.0000 C   0  0
   11.0976  -11.2354    0.0000 C   0  0
    8.7183   -7.4593    0.0000 C   0  0
    8.0223   -7.8618    0.0000 C   0  0
    8.0233   -8.6692    0.0000 C   0  0
    8.7202   -9.0700    0.0000 C   0  0
    9.4162   -8.6675    0.0000 C   0  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 21 23  2  0
  1  2  1  0
 22 24  1  6
  6 12  1  0
 22 25  1  0
  3  4  1  0
 25 26  1  0
 12 13  1  0
 24 27  1  0
  4 30  1  6
 25 28  1  0
 11 14  2  0
 13  1  1  0
 30 29  1  0
 14 15  1  0
 29 34  1  0
 33 31  1  0
 31 32  1  0
 32 29  2  0
  5  6  1  0
  4 16  1  0
 16 15  1  0
  6  7  2  0
  2 17  2  0
  7  8  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 16 18  2  0
 24 39  1  0
  8  9  2  0
  1 19  1  1
  9 10  1  0
 13 20  1  1
 10  5  2  0
 20 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C10007

> <Synonyms>
Integerrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Integerrine

> <Canonical_Smiles>
CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(\C=C/NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)cc2)c5ccccc5

> <MMDid>
7003

> <Molecular_Formula>
C35H39N5O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.300205

$$$$

  SciTegic01210910582D

 51 53  0  0  1  0            999 V2000
    4.5867   -4.1438    0.0000 C   0  0
    5.2867   -3.7354    0.0000 C   0  0
    5.9909   -4.1396    0.0000 N   0  0
    6.6909   -3.7313    0.0000 C   0  0  2  0  0  0
    7.3951   -4.1354    0.0000 C   0  0  2  0  0  0
    8.0951   -3.7271    0.0000 C   0  0
    4.2833   -1.1792    0.0000 C   0  0
    4.2833   -1.9917    0.0000 C   0  0
    4.9870   -2.4000    0.0000 C   0  0
    5.6907   -1.9917    0.0000 C   0  0
    5.6907   -1.1792    0.0000 C   0  0
    4.9870   -0.7750    0.0000 C   0  0
    6.3930   -0.7755    0.0000 C   0  0
    3.5816   -2.4004    0.0000 O   0  0
    7.4030   -1.3594    0.0000 C   0  0
    7.4014   -2.5202    0.0000 N   0  0
    6.6891   -2.9188    0.0000 C   0  0
    5.2849   -2.9229    0.0000 O   0  0
    5.9896   -2.5062    0.0000 O   0  0
    7.3969   -4.9479    0.0000 O   0  0
    4.5874   -4.9563    0.0000 N   0  0
    5.2897   -5.3599    0.0000 C   0  0
    5.2903   -6.1724    0.0000 C   0  0  2  0  0  0
    5.9955   -4.9551    0.0000 O   0  0
    4.5887   -6.5813    0.0000 N   0  0
    5.9968   -6.5801    0.0000 C   0  0  2  0  0  0
    5.9974   -7.3926    0.0000 C   0  0
    3.8822   -6.1735    0.0000 C   0  0
    4.5893   -7.3938    0.0000 C   0  0
    5.2917   -7.7953    0.0000 C   0  0
    5.2923   -8.6078    0.0000 C   0  0
    5.9988   -9.0156    0.0000 C   0  0
    6.7004   -8.6067    0.0000 C   0  0
    6.6998   -7.7942    0.0000 C   0  0
    3.8802   -3.7361    0.0000 C   0  0
    3.8794   -2.9236    0.0000 C   0  0
    3.1786   -4.1452    0.0000 C   0  0
    8.7964   -4.1358    0.0000 C   0  0
    9.4964   -3.7275    0.0000 C   0  0
    9.4954   -2.9167    0.0000 C   0  0
    8.7944   -2.5101    0.0000 C   0  0
    8.0902   -2.9184    0.0000 C   0  0
    8.0998   -5.3505    0.0000 C   0  0
    8.1016   -6.1630    0.0000 C   0  0  1  0  0  0
    8.8050   -4.9448    0.0000 O   0  0
    7.4005   -6.5729    0.0000 N   0  0
    8.8086   -6.5698    0.0000 C   0  0
    8.8104   -7.3823    0.0000 C   0  0
    9.5097   -6.1599    0.0000 C   0  0
    6.6935   -6.1661    0.0000 O   0  0
    7.4023   -7.3854    0.0000 C   0  0
 23 25  1  1
  4  3  1  1
 23 26  1  0
  8 14  1  0
 26 27  1  0
 25 28  1  0
 13 15  2  0
 25 29  1  0
  4  5  1  0
 15 16  1  0
  2  3  1  0
  4 17  1  0
 17 16  1  0
 27 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 27  1  0
  5  6  1  0
  1 35  2  0
  2 18  2  0
 35 36  1  0
  7  8  1  0
 35 37  1  0
 17 19  2  0
  8  9  2  0
  5 20  1  6
  9 10  1  0
  1 21  1  0
  6 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  6  1  0
 10 11  2  0
 20 43  1  0
 43 44  1  0
 11 12  1  0
 43 45  2  0
 21 22  1  0
 44 46  1  6
 12  7  2  0
 44 47  1  0
 22 23  1  0
 47 48  1  0
  1  2  1  0
 47 49  1  0
 26 50  1  1
 22 24  2  0
 11 13  1  0
 46 51  1  0
M  END
> <Source_Id>
C10008

> <Synonyms>
Lasiodine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lasiodine A

> <Canonical_Smiles>
CN[C@@H](C(C)C)C(=O)O[C@H]([C@@H](NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@@H](O)c1ccccc1)N(C)C)C(=O)N\C=C/c2ccc(O)cc2)c3ccccc3

> <MMDid>
7004

> <Molecular_Formula>
C39H49N5O7

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.3632

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    9.1736   -7.9388    0.0000 N   0  0
    7.0600  -10.8251    0.0000 C   0  0  2  0  0  0
    8.4764   -8.3408    0.0000 C   0  0
    7.7759  -10.3391    0.0000 C   0  0
    7.0600  -11.6250    0.0000 C   0  0  2  0  0  0
    8.4730   -9.1372    0.0000 C   0  0  1  0  0  0
    7.7759   -9.5392    0.0000 N   0  0
    8.4730  -10.7370    0.0000 O   0  0
    6.3671  -12.0194    0.0000 C   0  0
    7.7538  -12.0263    0.0000 C   0  0
    9.1667   -9.5385    0.0000 C   0  0
    6.3671  -12.8268    0.0000 C   0  0
    9.8596   -9.1372    0.0000 C   0  0
   10.5568   -9.5392    0.0000 C   0  0
    9.8596   -8.3339    0.0000 C   0  0
   11.2504   -9.1372    0.0000 C   0  0
   10.5533   -7.9319    0.0000 C   0  0
   11.2504   -8.3339    0.0000 C   0  0
    6.7932   -7.8165    0.0000 C   0  0
    6.0927   -7.4111    0.0000 C   0  0
    7.4835   -7.4111    0.0000 C   0  0
    6.7829   -8.6198    0.0000 C   0  0
    6.0927   -6.6078    0.0000 C   0  0
    5.3956   -7.0132    0.0000 O   0  0
    7.4870   -6.6078    0.0000 C   0  0
    6.0038   -8.8294    0.0000 C   0  0  1  0  0  0
    6.7932   -6.2099    0.0000 C   0  0
    4.7060   -7.4111    0.0000 C   0  0
    8.1875   -6.2099    0.0000 C   0  0
    5.7906   -9.6052    0.0000 C   0  0
    5.3031   -8.4240    0.0000 N   0  0
    9.1811   -6.7897    0.0000 C   0  0
    6.1094  -10.3738    0.0000 N   0  0
    5.0115   -9.8113    0.0000 O   0  0
    4.6060   -8.8260    0.0000 C   0  0
    5.2997   -7.6207    0.0000 C   0  0
    7.7799   -7.9344    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  1  6
  9 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  6  7  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  1  1
 29 32  2  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 31 36  1  0
 25 27  1  0
 32  1  1  0
 17 18  1  0
  3 37  2  0
  2 33  1  6
M  END
> <Source_Id>
C10009

> <Synonyms>
Mucronine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mucronine A

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc(\C=C/NC(=O)[C@H](Cc3ccccc3)NC1=O)ccc2OC)N(C)C

> <MMDid>
7005

> <Molecular_Formula>
C29H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.289306

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    6.5819   -5.0721    0.0000 N   0  0
    4.4809   -7.9418    0.0000 C   0  0  2  0  0  0
    5.8889   -5.4699    0.0000 C   0  0
    5.1926   -7.4599    0.0000 C   0  0
    4.4809   -8.7375    0.0000 C   0  0  2  0  0  0
    5.8855   -6.2622    0.0000 C   0  0  1  0  0  0
    5.1926   -6.6600    0.0000 N   0  0
    5.8855   -7.8578    0.0000 O   0  0
    3.7879   -9.1319    0.0000 C   0  0
    5.1704   -9.1388    0.0000 C   0  0
    6.5750   -6.6635    0.0000 C   0  0
    3.7879   -9.9352    0.0000 C   0  0
    7.2680   -6.2622    0.0000 C   0  0
    7.9609   -6.6600    0.0000 C   0  0
    7.2680   -5.4630    0.0000 C   0  0
    8.6504   -6.2622    0.0000 C   0  0
    7.9574   -5.0652    0.0000 C   0  0
    8.6504   -5.4630    0.0000 C   0  0
    4.2141   -4.9499    0.0000 C   0  0
    3.5177   -4.5486    0.0000 C   0  0
    4.9001   -4.5486    0.0000 C   0  0
    4.2038   -5.7490    0.0000 C   0  0
    3.5177   -3.7495    0.0000 C   0  0
    2.8247   -4.1507    0.0000 O   0  0
    4.9036   -3.7495    0.0000 C   0  0
    3.4288   -5.9586    0.0000 C   0  0  1  0  0  0
    4.2141   -3.3474    0.0000 C   0  0
    2.1352   -4.5486    0.0000 C   0  0
    5.6000   -3.3474    0.0000 C   0  0
    3.2156   -6.7302    0.0000 C   0  0
    2.7323   -5.5531    0.0000 N   0  0
    6.5895   -3.9272    0.0000 C   0  0
    3.5344   -7.4947    0.0000 N   0  0
    2.4406   -6.9322    0.0000 O   0  0
    2.0393   -5.9552    0.0000 C   0  0
    5.1966   -5.0678    0.0000 O   0  0
 17 18  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  1  6
  9 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  1  1
 29 32  2  0
 30 33  1  0
 30 34  2  0
 31 35  1  0
 25 27  1  0
 32  1  1  0
  6  7  1  0
  3 36  2  0
  2 33  1  6
M  END
> <Source_Id>
C10010

> <Synonyms>
Mucronine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mucronine B

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc(\C=C/NC(=O)[C@H](Cc3ccccc3)NC1=O)ccc2OC)NC

> <MMDid>
7006

> <Molecular_Formula>
C28H36N4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.273656

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    5.8198  -11.5405    0.0000 C   0  0
    5.8204  -12.3405    0.0000 C   0  0
    6.5131  -11.1399    0.0000 O   0  0
    5.1785  -12.8129    0.0000 N   0  0
    6.1576   -9.7646    0.0000 C   0  0
    6.8492  -10.1604    0.0000 N   0  0
    7.5409   -9.7604    0.0000 C   0  0  1  0  0  0
    8.2326  -10.1562    0.0000 C   0  0  2  0  0  0
    8.9242   -9.7562    0.0000 C   0  0
    5.1667   -7.2458    0.0000 C   0  0
    5.1667   -8.0458    0.0000 C   0  0
    5.8620   -8.4458    0.0000 C   0  0
    6.5532   -8.0458    0.0000 C   0  0
    6.5532   -7.2458    0.0000 C   0  0
    5.8620   -6.8458    0.0000 C   0  0
    7.2471   -6.8464    0.0000 C   0  0
    4.4732   -8.4462    0.0000 O   0  0
    8.2405   -7.4219    0.0000 C   0  0
    8.2389   -8.5702    0.0000 N   0  0
    7.5391   -8.9604    0.0000 C   0  0
    6.1558   -8.9646    0.0000 O   0  0
    6.8479   -8.5562    0.0000 O   0  0
    5.4599  -10.1628    0.0000 C   0  0  2  0  0  0
    4.7716   -9.7599    0.0000 C   0  0  2  0  0  0
    4.1740  -10.2894    0.0000 C   0  0
    4.4954  -11.0214    0.0000 C   0  0
    5.2883  -10.9406    0.0000 N   0  0
    8.2344  -10.9562    0.0000 C   0  0
    9.6184  -10.1554    0.0000 C   0  0
    5.1841  -13.6081    0.0000 C   0  0
    4.4445  -12.4881    0.0000 C   0  0
  8  9  1  0
 16 18  2  0
 23  5  1  1
 18 19  1  0
  1  3  2  0
  7 20  1  0
 20 19  1  0
  5  6  1  0
  5 21  2  0
  1  2  1  0
 20 22  2  0
  7  6  1  6
  2  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 23  1  0
 17 24  1  0
 27  1  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
  7  8  1  0
  8 28  1  6
 14 16  1  0
  9 29  1  0
  4 30  1  0
 11 17  1  0
  4 31  1  0
M  END
> <Source_Id>
C10011

> <Synonyms>
Nummularine F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nummularine F

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc3ccc(\C=C/NC1=O)cc3

> <MMDid>
7007

> <Molecular_Formula>
C23H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.242356

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
    8.2117   -7.4729    0.0000 C   0  0  2  0  0  0
    8.8992   -7.0729    0.0000 C   0  0
    9.5867   -7.4688    0.0000 N   0  0
   10.2784   -7.0687    0.0000 C   0  0  1  0  0  0
   10.9659   -7.4646    0.0000 C   0  0
   11.6534   -7.0646    0.0000 C   0  0
    7.9167   -4.5667    0.0000 C   0  0
    7.9167   -5.3625    0.0000 C   0  0
    8.6079   -5.7625    0.0000 C   0  0
    9.2949   -5.3625    0.0000 C   0  0
    9.2949   -4.5667    0.0000 C   0  0
    8.6079   -4.1708    0.0000 C   0  0
    9.9846   -4.1714    0.0000 C   0  0  3  0  0  0
    7.2232   -5.7629    0.0000 O   0  0
    7.2237   -6.9004    0.0000 C   0  0  1  0  0  0
   10.9738   -4.7427    0.0000 C   0  0
   10.9722   -5.8827    0.0000 N   0  0
   10.2766   -6.2729    0.0000 C   0  0
    8.8974   -6.2771    0.0000 O   0  0
    9.5854   -5.8687    0.0000 O   0  0
    8.2124   -8.2688    0.0000 N   0  0
    6.5319   -7.3028    0.0000 C   0  0
    8.9022   -8.6640    0.0000 C   0  0
    9.5913   -8.2676    0.0000 O   0  0
   12.3380   -7.4650    0.0000 C   0  0
   13.0255   -7.0650    0.0000 C   0  0
   13.0246   -6.2708    0.0000 C   0  0
   12.3361   -5.8726    0.0000 C   0  0
   11.6486   -6.2726    0.0000 C   0  0
    8.9028   -9.4640    0.0000 C   0  0  1  0  0  0
    8.2137   -9.8604    0.0000 N   0  0
    9.5926   -9.8593    0.0000 C   0  0  2  0  0  0
   10.2818   -9.4629    0.0000 C   0  0
   10.9757   -9.8582    0.0000 C   0  0
    8.2143  -10.6604    0.0000 C   0  0
    7.5239   -9.4651    0.0000 C   0  0
    9.5933  -10.6593    0.0000 C   0  0
    9.9855   -3.3714    0.0000 O   0  0
    5.8419   -6.9036    0.0000 C   0  0
    6.5328   -8.0987    0.0000 C   0  0
  8  9  2  0
 18 20  2  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  6
 11 12  1  0
 21 23  1  0
 12  7  2  0
 23 24  2  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
  8 14  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  6  1  0
 14 15  1  0
 23 30  1  0
  4  5  1  6
 30 31  1  6
 13 16  1  0
 30 32  1  0
 15  1  1  0
 32 33  1  0
  2  3  1  0
 33 34  1  0
 16 17  1  0
 31 35  1  0
  5  6  1  0
 31 36  1  0
  4 18  1  0
 32 37  1  6
 18 17  1  0
 13 38  1  4
  7  8  1  0
 22 39  1  0
  2 19  2  0
 22 40  1  0
M  END
> <Source_Id>
C10012

> <Synonyms>
Pandamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pandamine

> <Canonical_Smiles>
CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CNC(=O)[C@H](Cc3ccccc3)NC1=O)C(C)C

> <MMDid>
7008

> <Molecular_Formula>
C31H44N4O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.331171

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    9.5784   -8.5813    0.0000 C   0  0  2  0  0  0
   10.2659   -8.1854    0.0000 C   0  0
   10.9492   -8.5771    0.0000 N   0  0
   11.6326   -8.1813    0.0000 C   0  0  1  0  0  0
   12.3201   -8.5729    0.0000 C   0  0
   13.0034   -8.1771    0.0000 C   0  0
    9.2833   -5.6917    0.0000 C   0  0
    9.2833   -6.4875    0.0000 C   0  0
    9.9704   -6.8833    0.0000 C   0  0
   10.6574   -6.4875    0.0000 C   0  0
   10.6574   -5.6917    0.0000 C   0  0
    9.9704   -5.2958    0.0000 C   0  0
   11.3430   -5.2964    0.0000 C   0  0
    8.5982   -6.8837    0.0000 O   0  0
    8.5987   -8.0170    0.0000 C   0  0  2  0  0  0
   12.3280   -5.8677    0.0000 C   0  0
   12.3264   -7.0035    0.0000 N   0  0
   11.6308   -7.3896    0.0000 C   0  0
   10.2641   -7.3938    0.0000 O   0  0
   10.9479   -6.9896    0.0000 O   0  0
    9.5790   -9.3771    0.0000 N   0  0
    7.9069   -8.4153    0.0000 C   0  0
    7.2225   -8.0177    0.0000 C   0  0
    6.5348   -8.4160    0.0000 C   0  0
    6.5358   -9.2109    0.0000 C   0  0
    7.2244   -9.6075    0.0000 C   0  0
    7.9120   -9.2092    0.0000 C   0  0
   12.3219   -9.3688    0.0000 C   0  0
    8.9356   -9.8435    0.0000 C   0  0
    9.1828  -10.5988    0.0000 N   0  0
    9.9744  -10.5980    0.0000 C   0  0  3  0  0  0
   10.2205   -9.8424    0.0000 C   0  0
   10.9761   -9.5963    0.0000 O   0  0
    8.7193  -11.2416    0.0000 C   0  0
   10.6583  -10.9875    0.0000 C   0  0
   11.3417  -10.5917    0.0000 C   0  0
   12.0292  -10.9833    0.0000 C   0  0
   12.7125  -10.5875    0.0000 C   0  0
  2 19  2  0
  8  9  2  0
 18 20  2  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  1
 11 12  1  0
 12  7  2  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  8 14  1  0
  5 28  1  0
 14 15  1  0
  4  5  1  6
 13 16  2  0
 15  1  1  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 21  1  0
  2  3  1  0
 32 33  2  0
 16 17  1  0
 30 34  1  0
  5  6  1  0
 31 35  1  4
  4 18  1  0
 35 36  1  0
 18 17  1  0
 36 37  1  0
  7  8  1  0
 37 38  1  0
M  END
> <Source_Id>
C10013

> <Synonyms>
Sativanine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sativanine B

> <Canonical_Smiles>
CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(\C=C/NC(=O)[C@@H](NC2=O)C(C)C)cc3)c4ccccc4)C1=O

> <MMDid>
7009

> <Molecular_Formula>
C30H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.289306

$$$$

  SciTegic01210910582D

 48 52  0  0  1  0            999 V2000
    6.3576   -7.7146    0.0000 C   0  0  2  0  0  0
    7.0492   -7.3146    0.0000 C   0  0
    7.7409   -7.7104    0.0000 N   0  0
    8.4284   -7.3104    0.0000 C   0  0  1  0  0  0
    9.1201   -7.7063    0.0000 C   0  0
    9.8117   -7.3063    0.0000 C   0  0
    6.0583   -4.7958    0.0000 C   0  0
    6.0583   -5.5958    0.0000 C   0  0
    6.7537   -5.9958    0.0000 C   0  0
    7.4449   -5.5958    0.0000 C   0  0
    7.4449   -4.7958    0.0000 C   0  0
    6.7537   -4.3958    0.0000 C   0  0
    8.1388   -4.3964    0.0000 C   0  0
    5.3649   -5.9962    0.0000 O   0  0
    5.3653   -7.1420    0.0000 C   0  0  1  0  0  0
    9.1280   -4.9719    0.0000 C   0  0
    9.1264   -6.1160    0.0000 N   0  0
    8.4266   -6.5104    0.0000 C   0  0
    7.0474   -6.5146    0.0000 O   0  0
    7.7396   -6.1062    0.0000 O   0  0
    6.3582   -8.5146    0.0000 N   0  0
    4.6694   -7.5445    0.0000 C   0  0
    7.0522   -8.9140    0.0000 C   0  0
    7.0528   -9.7140    0.0000 C   0  0  1  0  0  0
    7.7413   -8.5135    0.0000 O   0  0
    4.6745   -8.3467    0.0000 C   0  0
   10.5005   -7.7066    0.0000 C   0  0
   11.1922   -7.3066    0.0000 C   0  0
   11.1912   -6.5083    0.0000 C   0  0
   10.4986   -6.1101    0.0000 C   0  0
    9.8069   -6.5101    0.0000 C   0  0
    6.4067  -10.1864    0.0000 N   0  0
    6.6539  -10.9459    0.0000 C   0  0
    7.4580  -10.9451    0.0000 C   0  0
    7.7041  -10.1854    0.0000 C   0  0
    5.7125   -9.7833    0.0000 C   0  0
    5.0208  -10.1833    0.0000 C   0  0  2  0  0  0
    4.3292   -9.7833    0.0000 C   0  0
    3.6375  -10.1833    0.0000 C   0  0
    5.7132   -8.9833    0.0000 O   0  0
    5.0208  -10.9833    0.0000 N   0  0
    4.3272  -11.3833    0.0000 C   0  0
    2.9448   -9.7850    0.0000 C   0  0
    2.2532  -10.1850    0.0000 C   0  0
    2.2542  -10.9833    0.0000 C   0  0
    2.9468  -11.3816    0.0000 C   0  0
    3.6385  -10.9816    0.0000 C   0  0
    3.9742   -7.1471    0.0000 C   0  0
 12  7  2  0
 24 23  1  6
  1  2  1  0
 23 25  2  0
 11 13  1  0
 26 22  1  0
  3  4  1  0
  8 14  1  0
 14 15  1  0
  4  5  1  6
  6 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  6  1  0
 13 16  2  0
 15  1  1  0
  2  3  1  0
 16 17  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 24  1  0
  5  6  1  0
 32 36  1  0
  4 18  1  0
 36 37  1  0
 18 17  1  0
 37 38  1  0
  7  8  1  0
 38 39  1  0
  2 19  2  0
 36 40  2  0
  8  9  2  0
 37 41  1  1
 18 20  2  0
 41 42  1  0
  9 10  1  0
  1 21  1  1
 10 11  2  0
 15 22  1  6
 11 12  1  0
 39 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 39  1  0
 21 23  1  0
 22 48  1  0
M  END
> <Source_Id>
C10014

> <Synonyms>
Scutianine F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scutianine F

> <Canonical_Smiles>
CN[C@@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@@H](Oc4ccc(\C=C/NC(=O)[C@H](Cc5ccccc5)NC3=O)cc4)C(C)C

> <MMDid>
7010

> <Molecular_Formula>
C38H45N5O5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.34207

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
    9.2906  -14.1321    0.0000 C   0  0
    9.2913  -14.9363    0.0000 C   0  0  1  0  0  0
    9.9881  -13.7316    0.0000 O   0  0
    8.6451  -15.4129    0.0000 N   0  0
    7.9468  -15.0056    0.0000 C   0  0
    7.2551  -15.4098    0.0000 C   0  0  2  0  0  0
    6.5593  -15.0056    0.0000 C   0  0  2  0  0  0
    5.8635  -15.4098    0.0000 C   0  0
    7.9475  -14.2014    0.0000 O   0  0
    7.2551  -16.2139    0.0000 N   0  0
    6.5573  -16.6139    0.0000 C   0  0
    7.9488  -16.6139    0.0000 C   0  0
    9.9843  -15.3389    0.0000 C   0  0  2  0  0  0
   10.6801  -14.9348    0.0000 C   0  0
   11.3760  -15.3389    0.0000 C   0  0
    9.9842  -16.1431    0.0000 C   0  0
    9.6284  -12.3479    0.0000 C   0  0
    8.6333   -9.8167    0.0000 C   0  0
    8.6333  -10.6250    0.0000 C   0  0
    9.3329  -11.0250    0.0000 C   0  0
   10.0282  -10.6250    0.0000 C   0  0
   10.0282   -9.8167    0.0000 C   0  0
    9.3329   -9.4167    0.0000 C   0  0
   10.7221   -9.4172    0.0000 C   0  0
    7.9357  -11.0254    0.0000 O   0  0
   11.7196   -9.9927    0.0000 C   0  0
   11.7180  -11.1452    0.0000 N   0  0
   11.0183  -11.5396    0.0000 C   0  0
    9.6266  -11.5437    0.0000 O   0  0
   10.3229  -11.1354    0.0000 O   0  0
    8.9266  -12.7503    0.0000 C   0  0  2  0  0  0
    8.2383  -12.3432    0.0000 C   0  0  2  0  0  0
    7.6365  -12.8769    0.0000 C   0  0
    7.9579  -13.6089    0.0000 C   0  0
    8.7549  -13.5323    0.0000 N   0  0
   11.0201  -12.3438    0.0000 C   0  0  1  0  0  0
   10.3228  -12.7508    0.0000 N   0  0
   10.4931  -13.5374    0.0000 C   0  0
   11.2941  -13.6167    0.0000 C   0  0
   11.6191  -12.8818    0.0000 C   0  0
    6.5593  -14.2014    0.0000 C   0  0
    5.1652  -15.0065    0.0000 C   0  0
    9.3339   -8.6125    0.0000 O   0  0
   10.0322   -8.2092    0.0000 C   0  0
 10 12  1  0
 22 24  1  0
  1  2  1  0
 19 25  1  0
  2 13  1  0
 24 26  2  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 36 28  1  0
 28 27  1  0
  2  4  1  6
 17 29  2  0
 14 15  1  0
 28 30  2  0
  7  8  1  0
 13 16  1  6
 31 17  1  1
 17 37  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 31  1  0
 25 32  1  0
 35  1  1  0
  5  9  2  0
  4  5  1  0
  6 10  1  1
  1  3  2  0
 10 11  1  0
  5  6  1  0
 18 19  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  6
 19 20  2  0
 20 21  1  0
  7 41  1  6
 21 22  2  0
  8 42  1  0
 22 23  1  0
 23 43  1  0
 23 18  2  0
 43 44  1  0
M  END
> <Source_Id>
C10015

> <Synonyms>
Zizyphine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zizyphine A

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/NC(=O)[C@@H]4CCCN4C(=O)[C@@H]12)c(OC)c3

> <MMDid>
7011

> <Molecular_Formula>
C33H49N5O6

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.368285

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
   17.4156  -12.2863    0.0000 C   0  0
   17.4163  -13.0946    0.0000 C   0  0  1  0  0  0
   18.1131  -11.8857    0.0000 O   0  0
   16.7701  -13.5670    0.0000 N   0  0
   16.0718  -13.1598    0.0000 C   0  0
   15.3801  -13.5639    0.0000 C   0  0  2  0  0  0
   14.6843  -13.1598    0.0000 C   0  0  2  0  0  0
   13.9885  -13.5639    0.0000 C   0  0
   16.0725  -12.3556    0.0000 O   0  0
   15.3801  -14.3681    0.0000 N   0  0
   14.6823  -14.7681    0.0000 C   0  0
   16.0738  -14.7681    0.0000 C   0  0
   18.1093  -13.4931    0.0000 C   0  0  2  0  0  0
   18.8051  -13.0931    0.0000 C   0  0
   19.5010  -13.4931    0.0000 C   0  0
   18.1092  -14.2973    0.0000 C   0  0
   17.7534  -10.5021    0.0000 C   0  0
   16.7583   -7.9750    0.0000 C   0  0
   16.7583   -8.7792    0.0000 C   0  0
   17.4579   -9.1792    0.0000 C   0  0
   18.1532   -8.7792    0.0000 C   0  0
   18.1532   -7.9750    0.0000 C   0  0
   17.4579   -7.5708    0.0000 C   0  0
   18.8471   -7.5714    0.0000 C   0  0
   16.0607   -9.1795    0.0000 O   0  0
   19.8446   -8.1511    0.0000 C   0  0
   19.8430   -9.3035    0.0000 N   0  0
   19.1433   -9.6937    0.0000 C   0  0
   17.7516   -9.6979    0.0000 O   0  0
   18.4479   -9.2896    0.0000 O   0  0
   17.0516  -10.9044    0.0000 C   0  0  2  0  0  0
   16.3633  -10.4974    0.0000 C   0  0  2  0  0  0
   15.7615  -11.0311    0.0000 C   0  0
   16.0829  -11.7672    0.0000 C   0  0
   16.8799  -11.6864    0.0000 N   0  0
   19.1451  -10.4979    0.0000 C   0  0  1  0  0  0
   18.4478  -10.9050    0.0000 N   0  0
   18.6181  -11.6916    0.0000 C   0  0
   19.4191  -11.7750    0.0000 C   0  0
   19.7441  -11.0360    0.0000 C   0  0
   14.6843  -12.3556    0.0000 C   0  0
   13.2902  -13.1606    0.0000 C   0  0
   17.4589   -6.7667    0.0000 O   0  0
 23 18  2  0
 10 12  1  0
 22 24  1  0
  1  2  1  0
 19 25  1  0
  2 13  1  0
 24 26  2  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 36 28  1  0
 28 27  1  0
  2  4  1  6
 17 29  2  0
 14 15  1  0
 28 30  2  0
  7  8  1  0
 13 16  1  6
 31 17  1  1
 17 37  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 31  1  0
 25 32  1  0
 35  1  1  0
  5  9  2  0
  4  5  1  0
  6 10  1  1
  1  3  2  0
 10 11  1  0
  5  6  1  0
 18 19  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  6
 19 20  2  0
 20 21  1  0
  7 41  1  6
 21 22  2  0
  8 42  1  0
 22 23  1  0
 23 43  1  0
M  END
> <Source_Id>
C10016

> <Synonyms>
Zizyphine F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zizyphine F

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/NC(=O)[C@@H]4CCCN4C(=O)[C@@H]12)c(O)c3

> <MMDid>
7012

> <Molecular_Formula>
C32H47N5O6

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.352635

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
   -1.7621    0.2586    0.0000 C   0  0
   -1.7621   -0.5690    0.0000 C   0  0
   -1.0517    0.6724    0.0000 C   0  0
   -2.4759    0.6724    0.0000 C   0  0
   -2.4759   -0.9793    0.0000 C   0  0
   -1.0517   -0.9793    0.0000 O   0  0
   -0.3345    0.2586    0.0000 C   0  0
   -1.0517    1.4966    0.0000 C   0  0
   -3.1897    0.2586    0.0000 C   0  0
   -2.4759    1.4966    0.0000 O   0  0
   -2.4759   -1.8035    0.0000 C   0  0
   -3.1897   -0.5690    0.0000 C   0  0
   -1.0517   -1.8035    0.0000 C   0  0
    0.3724    0.6724    0.0000 C   0  0
   -0.3345   -0.5690    0.0000 O   0  0
   -0.3345    1.9069    0.0000 C   0  0
   -1.7759    1.9172    0.0000 O   0  0
   -1.7621   -2.2207    0.0000 C   0  0
   -3.1931   -2.2207    0.0000 O   0  0
   -3.9138   -0.9862    0.0000 O   0  0
   -0.3483   -2.2207    0.0000 C   0  0
    0.3724    1.4966    0.0000 C   0  0
    1.0828    0.2586    0.0000 C   0  0
    0.3724   -1.8035    0.0000 C   0  0
   -0.3483   -3.0414    0.0000 C   0  0
    1.0828    1.9069    0.0000 O   0  0
    1.8035    0.6724    0.0000 C   0  0
    1.0828   -0.5690    0.0000 O   0  0
    1.0828   -2.2207    0.0000 C   0  0
    0.3724   -3.4552    0.0000 C   0  0
    1.8035    1.4966    0.0000 C   0  0
    1.0828   -3.0414    0.0000 C   0  0
    2.5138    1.9069    0.0000 C   0  0
    1.8103   -3.4552    0.0000 O   0  0
    3.2276    1.4966    0.0000 C   0  0
    2.5138    2.7310    0.0000 C   0  0
    3.9414    1.9069    0.0000 C   0  0
    3.2276    3.1448    0.0000 C   0  0
    3.9414    2.7310    0.0000 C   0  0
    4.6655    3.1586    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 14 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  1  0
 23 28  2  0
 24 29  2  0
 25 30  1  0
 26 31  1  0
 29 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 39 40  1  0
  9 12  2  0
 13 18  2  0
 16 22  2  0
 27 31  2  0
 30 32  2  0
 38 39  1  0
M  END
> <Source_Id>
C10017

> <Synonyms>
Agathisflavone
 6,8''-Biapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agathisflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)c(c(O)cc3O2)c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)cc6

> <MMDid>
7013

> <Molecular_Formula>
C30H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.09

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    1.8828    0.8690    0.0000 C   0  0
    1.8828    0.0448    0.0000 C   0  0
    1.1690    1.2828    0.0000 C   0  0
    2.5966    1.2793    0.0000 C   0  0
    2.5897   -0.3690    0.0000 C   0  0
    1.1690   -0.3621    0.0000 O   0  0
    0.4483    0.8690    0.0000 C   0  0
    1.1724    2.1138    0.0000 C   0  0
    3.3103    0.8655    0.0000 C   0  0
    2.6000    2.1034    0.0000 O   0  0
    2.5862   -1.1897    0.0000 C   0  0
    3.3069    0.0379    0.0000 C   0  0
    1.1655   -1.1828    0.0000 C   0  0
   -0.2621    1.2897    0.0000 C   0  0
    0.4552    2.5276    0.0000 C   0  0
    1.8931    2.5207    0.0000 O   0  0
    1.8759   -1.5966    0.0000 C   0  0
    3.3000   -1.6069    0.0000 O   0  0
    4.0207   -0.3759    0.0000 O   0  0
    0.4483   -1.5931    0.0000 C   0  0
   -0.9828    0.8759    0.0000 C   0  0
   -0.2586    2.1172    0.0000 C   0  0
   -0.2586   -1.1759    0.0000 C   0  0
    0.4483   -2.4172    0.0000 C   0  0
   -1.7000    1.2966    0.0000 O   0  0
   -0.9862    0.0483    0.0000 C   0  0
   -0.9759   -1.5862    0.0000 C   0  0
   -0.2655   -2.8276    0.0000 C   0  0
   -2.4207    0.8828    0.0000 C   0  0
   -1.7069   -0.3621    0.0000 C   0  0
   -0.9793   -2.4103    0.0000 C   0  0
   -2.4241    0.0552    0.0000 C   0  0
   -3.1345    1.3000    0.0000 C   0  0
   -1.7103   -1.1897    0.0000 O   0  0
   -1.6965   -2.8207    0.0000 O   0  0
   -3.1345   -0.3586    0.0000 C   0  0
   -3.8552    0.8828    0.0000 C   0  0
   -3.8552    0.0552    0.0000 C   0  0
   -3.1345   -1.1862    0.0000 O   0  0
   -4.5759    1.3000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  0
 11 17  1  0
 11 18  2  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 20 23  2  0
 20 24  1  0
 21 25  1  0
 21 26  2  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 27 31  2  0
 29 32  2  0
 29 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  1  0
 33 37  2  0
 36 38  2  0
 36 39  1  0
 37 40  1  0
  9 12  2  0
 13 17  2  0
 15 22  2  0
 28 31  1  0
 30 32  1  0
 37 38  1  0
M  END
> <Source_Id>
C10018

> <Synonyms>
Amentoflavone
 3',8''-Biapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amentoflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5

> <MMDid>
7014

> <Molecular_Formula>
C30H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.09

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.9828   -0.8241    0.0000 C   0  0
   -0.9793    0.0069    0.0000 C   0  0
   -0.2655   -1.2379    0.0000 C   0  0
   -1.6931   -1.2345    0.0000 C   0  0
   -0.2586    0.4207    0.0000 O   0  0
   -1.6931    0.4207    0.0000 C   0  0
    0.4517   -0.8310    0.0000 C   0  0
   -0.2690   -2.0690    0.0000 O   0  0
   -2.4138   -0.8241    0.0000 C   0  0
   -1.6931   -2.0655    0.0000 O   0  0
    0.4552    0.0000    0.0000 C   0  0
   -2.4138    0.0069    0.0000 C   0  0
    1.1759    0.4138    0.0000 C   0  0
   -3.1345    0.4241    0.0000 O   0  0
    1.8897   -0.0069    0.0000 C   0  0
    1.1759    1.2414    0.0000 C   0  0
   -3.8517    0.0069    0.0000 C   0  0
    2.6103    0.4034    0.0000 C   0  0
    1.8966    1.6483    0.0000 C   0  0
    2.6138    1.2345    0.0000 C   0  0
    3.3345    1.6448    0.0000 O   0  0
    4.0517    1.2276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
  7 11  2  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10019

> <Synonyms>
Apigenin 7,4'-dimethyl ether
 Apigenin dimethylether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigenin 7,4'-dimethyl ether

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)cc(OC)cc3O2

> <MMDid>
7015

> <Molecular_Formula>
C17H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.084125

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    1.7897   -0.6345    0.0000 C   0  0
    1.7931    0.1448    0.0000 C   0  0
    2.4586   -1.0276    0.0000 C   0  0
    1.1207   -1.0241    0.0000 C   0  0
    2.4655    0.5276    0.0000 O   0  0
    1.1207    0.5310    0.0000 C   0  0
    3.1379   -0.6379    0.0000 C   0  0
    2.4552   -1.8069    0.0000 O   0  0
    0.4448   -0.6345    0.0000 C   0  0
    1.1207   -1.8035    0.0000 O   0  0
    3.1414    0.1379    0.0000 C   0  0
    0.4448    0.1448    0.0000 C   0  0
    3.8172    0.5241    0.0000 C   0  0
   -0.2276    0.5345    0.0000 O   0  0
    4.4862    0.1310    0.0000 C   0  0
    3.8172    1.3000    0.0000 C   0  0
   -1.0448    0.0897    0.0000 C   0  0  2  0  0  0
    5.1621    0.5138    0.0000 C   0  0
    4.4931    1.6862    0.0000 C   0  0
   -1.7172    0.4759    0.0000 O   0  0
   -1.0448   -0.6897    0.0000 C   0  0  1  0  0  0
    5.1655    1.2931    0.0000 C   0  0
   -2.3897    0.0897    0.0000 C   0  0  1  0  0  0
   -1.7172   -1.0793    0.0000 C   0  0  2  0  0  0
   -0.3724   -1.0793    0.0000 O   0  0
    5.8414    1.6828    0.0000 O   0  0
   -2.3897   -0.6897    0.0000 C   0  0  2  0  0  0
   -2.9759    0.5034    0.0000 C   0  0
   -1.7138   -1.8586    0.0000 O   0  0
   -3.0655   -1.0793    0.0000 O   0  0
   -3.7414    0.0897    0.0000 O   0  0
   -4.4138    0.4759    0.0000 C   0  0
   -5.0897    0.0897    0.0000 C   0  0
   -4.4138    1.2552    0.0000 O   0  0
   -5.7621    0.4759    0.0000 C   0  0
   -5.7621    1.2552    0.0000 O   0  0
   -6.4345    0.0897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 17 14  1  1
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  1
 27 30  1  6
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
  7 11  2  0
  9 12  1  0
 19 22  1  0
 24 27  1  0
M  END
> <Source_Id>
C10020

> <Synonyms>
Apigenin 7-(6''-malonylglucoside)
 Apigenin 7-O-(6-malonyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigenin 7-(6''-malonylglucoside)

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@H]1O

> <MMDid>
7016

> <Molecular_Formula>
C24H22O13

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.106045

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    0.5483    0.1172    0.0000 C   0  0
    1.2655    0.5276    0.0000 C   0  0
    0.5448   -0.7103    0.0000 C   0  0
   -0.1690    0.5379    0.0000 O   0  0
    1.2655    1.3517    0.0000 C   0  0
    1.9759    0.1103    0.0000 C   0  0
   -0.1759   -1.1207    0.0000 C   0  0
    1.2586   -1.1276    0.0000 O   0  0
   -0.8897    0.1241    0.0000 C   0  0
    1.9828    1.7586    0.0000 C   0  0
    2.6897    0.5172    0.0000 C   0  0
   -0.8931   -0.7034    0.0000 C   0  0
   -0.1793   -1.9483    0.0000 O   0  0
    1.9724   -0.7172    0.0000 C   0  0
   -1.6035    0.5414    0.0000 C   0  0
    2.6966    1.3414    0.0000 C   0  0
    1.9862    2.5828    0.0000 O   0  0
   -1.6035   -1.1172    0.0000 C   0  0
   -2.3241    0.1241    0.0000 C   0  0
    3.4103    1.7517    0.0000 O   0  0
   -2.3241   -0.7034    0.0000 C   0  0
   -1.6035   -1.9414    0.0000 O   0  0
   -3.0414    0.5379    0.0000 O   0  0
   -3.0379   -1.1172    0.0000 O   0  0
   -3.7552   -0.7069    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 12 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 21 24  1  0
 24 25  1  0
  9 12  2  0
 11 16  2  0
 19 21  1  0
M  END
> <Source_Id>
C10021

> <Synonyms>
Axillarin
 Quercetagetin 3,6-dimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Axillarin

> <Canonical_Smiles>
COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
7017

> <Molecular_Formula>
C17H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.06887

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -1.0000    0.1172    0.0000 C   0  0
   -1.0035   -0.7138    0.0000 C   0  0
   -0.2793    0.5241    0.0000 O   0  0
   -1.7138    0.5276    0.0000 C   0  0
   -1.7138   -1.1310    0.0000 C   0  0
   -0.2862   -1.1345    0.0000 C   0  0
    0.4345    0.1103    0.0000 C   0  0
   -2.4345    0.1172    0.0000 C   0  0
   -2.4345   -0.7138    0.0000 C   0  0
   -1.7138   -1.9586    0.0000 O   0  0
    0.4310   -0.7207    0.0000 C   0  0
   -0.2897   -1.9621    0.0000 O   0  0
    1.1552    0.5207    0.0000 C   0  0
   -3.1552    0.5276    0.0000 O   0  0
   -2.4310   -2.3724    0.0000 C   0  0
    1.1483   -1.1379    0.0000 O   0  0
    1.1552    1.3448    0.0000 C   0  0
    1.8690    0.1000    0.0000 C   0  0
    1.8759    1.7586    0.0000 C   0  0
    2.5897    0.5103    0.0000 C   0  0
    2.5931    1.3414    0.0000 C   0  0
    1.8793    2.5897    0.0000 O   0  0
    3.3138    1.7552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  7 11  2  0
  8  9  1  0
 20 21  2  0
M  END
> <Source_Id>
C10022

> <Synonyms>
Azaleatin
 Quercetin 5-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azaleatin

> <Canonical_Smiles>
COc1cc(O)cc2OC(=C(O)C(=O)c12)c3ccc(O)c(O)c3

> <MMDid>
7018

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.6483    0.2103    0.0000 C   0  0
   -0.6517   -0.6172    0.0000 C   0  0
    0.0724    0.6241    0.0000 O   0  0
   -1.3621    0.6276    0.0000 C   0  0
    0.0655   -1.0345    0.0000 C   0  0
   -1.3621   -1.0310    0.0000 C   0  0
    0.7897    0.2034    0.0000 C   0  0
   -2.0828    0.2103    0.0000 C   0  0
    0.7862   -0.6241    0.0000 C   0  0
    0.0621   -1.8621    0.0000 O   0  0
   -2.0828   -0.6172    0.0000 C   0  0
   -1.3621   -1.8586    0.0000 O   0  0
    1.5103    0.6172    0.0000 C   0  0
   -2.7966    0.6276    0.0000 O   0  0
   -2.7966   -1.0310    0.0000 O   0  0
    2.2241    0.1966    0.0000 C   0  0
    1.5103    1.4448    0.0000 C   0  0
    2.9414    0.6103    0.0000 C   0  0
    2.2310    1.8552    0.0000 C   0  0
    2.9448    1.4414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
  7  9  2  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C10023

> <Synonyms>
Baicalein
 5,6,7-Trihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baicalein

> <Canonical_Smiles>
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3

> <MMDid>
7019

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.2483    0.3310    0.0000 C   0  0
   -0.2517   -0.5000    0.0000 C   0  0
    0.4690    0.7414    0.0000 O   0  0
   -0.9655    0.7414    0.0000 C   0  0
   -0.9655   -0.9138    0.0000 C   0  0
    0.4621   -0.9172    0.0000 C   0  0
    1.1862    0.3241    0.0000 C   0  0
   -1.6862    0.3310    0.0000 C   0  0
   -1.6862   -0.5000    0.0000 C   0  0
   -0.9621   -1.7448    0.0000 O   0  0
    1.1828   -0.5034    0.0000 C   0  0
    0.4586   -1.7483    0.0000 O   0  0
    1.9035    0.7345    0.0000 C   0  0
   -2.4035    0.7448    0.0000 O   0  0
   -2.4035   -0.9172    0.0000 O   0  0
   -1.6793   -2.1621    0.0000 C   0  0
    2.6207    0.3138    0.0000 C   0  0
    1.9069    1.5621    0.0000 C   0  0
   -3.1207    0.3310    0.0000 C   0  0
   -3.1207   -0.5000    0.0000 C   0  0
    3.3414    0.7241    0.0000 C   0  0
    2.6276    1.9759    0.0000 C   0  0
    3.3448    1.5552    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  2  0
 21 23  2  0
  7 11  2  0
  8  9  1  0
 22 23  1  0
M  END
> <Source_Id>
C10024

> <Synonyms>
Baicalein 5,6,7-trimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baicalein 5,6,7-trimethyl ether

> <Canonical_Smiles>
COc1cc2OC(=CC(=O)c2c(OC)c1OC)c3ccccc3

> <MMDid>
7020

> <Molecular_Formula>
C18H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.099775

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    1.2172    0.1310    0.0000 C   0  0
    1.2138   -0.6793    0.0000 C   0  0
    1.9241    0.5379    0.0000 O   0  0
    0.5138    0.5414    0.0000 C   0  0
    0.5138   -1.0897    0.0000 C   0  0
    1.9138   -1.0931    0.0000 C   0  0
    2.6241    0.1276    0.0000 C   0  0
   -0.1897    0.1310    0.0000 C   0  0
   -0.1897   -0.6793    0.0000 C   0  0
    0.5172   -1.9000    0.0000 O   0  0
    2.6207   -0.6862    0.0000 C   0  0
    1.9103   -1.9035    0.0000 O   0  0
    3.3310    0.5310    0.0000 C   0  0
   -1.1793    0.9103    0.0000 O   0  0
   -0.8931   -1.0897    0.0000 O   0  0
    4.0276    0.1172    0.0000 C   0  0
    3.3310    1.3414    0.0000 C   0  0
   -1.9483    0.5379    0.0000 C   0  0  2  0  0  0
    4.7379    0.5241    0.0000 C   0  0
    4.0345    1.7448    0.0000 C   0  0
   -2.6483    0.9414    0.0000 O   0  0
   -1.9483   -0.2759    0.0000 C   0  0  1  0  0  0
    4.7414    1.3345    0.0000 C   0  0
   -3.3552    0.5379    0.0000 C   0  0  1  0  0  0
   -2.6483   -0.6828    0.0000 C   0  0  2  0  0  0
   -1.2448   -0.6828    0.0000 O   0  0
   -3.3552   -0.2759    0.0000 C   0  0  2  0  0  0
   -4.0586    0.9414    0.0000 C   0  0
   -2.6448   -1.4966    0.0000 O   0  0
   -4.0586   -0.6862    0.0000 O   0  0
   -4.0552    1.7552    0.0000 O   0  0
   -4.7621    0.5379    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 18 14  1  1
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 28 31  1  0
 28 32  2  0
  7 11  2  0
  8  9  1  0
 20 23  1  0
 25 27  1  0
M  END
> <Source_Id>
C10025

> <Synonyms>
Baicalin
 Baicalein 7-O-glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baicalin

> <Canonical_Smiles>
O[C@H]1[C@H](Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O

> <MMDid>
7021

> <Molecular_Formula>
C21H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.084915

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    3.3500   -9.8542    0.0000 C   0  0  2  0  0  0
    3.3500  -10.6792    0.0000 C   0  0  2  0  0  0
    4.0662  -11.0917    0.0000 C   0  0  1  0  0  0
    4.7782  -10.6792    0.0000 O   0  0
    4.7782   -9.8542    0.0000 C   0  0
    4.0662   -9.4417    0.0000 C   0  0  2  0  0  0
    4.0672  -11.9167    0.0000 C   0  0
    4.7792  -12.3318    0.0000 C   0  0
    4.7758  -13.1594    0.0000 C   0  0
    5.4999  -11.9214    0.0000 O   0  0
    3.3447  -12.3318    0.0000 C   0  0
    4.0654  -13.5766    0.0000 C   0  0
    5.4930  -13.5801    0.0000 C   0  0
    6.2171  -12.3352    0.0000 C   0  0
    3.3447  -13.1594    0.0000 C   0  0
    2.6275  -11.9180    0.0000 O   0  0
    4.0689  -14.4042    0.0000 O   0  0
    6.2137  -13.1663    0.0000 C   0  0
    5.4895  -14.4076    0.0000 O   0  0
    6.9378  -11.9283    0.0000 C   0  0
    2.6275  -13.5766    0.0000 C   0  0  2  0  0  0
    6.9378  -11.1008    0.0000 C   0  0
    7.6516  -12.3456    0.0000 C   0  0
    1.9102  -13.1594    0.0000 O   0  0
    2.6275  -14.4042    0.0000 C   0  0  1  0  0  0
    7.6585  -10.6870    0.0000 C   0  0
    8.3723  -11.9352    0.0000 C   0  0
    1.1895  -13.5766    0.0000 C   0  0  1  0  0  0
    1.9102  -14.8180    0.0000 C   0  0  2  0  0  0
    3.3447  -14.8180    0.0000 O   0  0
    8.3758  -11.1042    0.0000 C   0  0
    7.6620   -9.8559    0.0000 O   0  0
    1.1895  -14.4042    0.0000 C   0  0  2  0  0  0
    0.4723  -13.1594    0.0000 C   0  0
    1.9137  -15.6456    0.0000 O   0  0
    9.0964  -10.6939    0.0000 O   0  0
    0.4723  -14.8180    0.0000 O   0  0
   -0.2449  -13.5732    0.0000 O   0  0
    2.6357  -11.0920    0.0000 O   0  0
    2.6357   -9.4413    0.0000 O   0  0
    4.0672   -8.6167    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  1
  8  7  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  2  0
 14 20  1  0
 21 15  1  1
 20 22  1  0
 20 23  2  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  6
 26 31  1  0
 26 32  1  0
 28 33  1  0
 28 34  1  1
 29 35  1  1
 31 36  1  0
 33 37  1  6
 34 38  1  0
 12 15  2  0
 14 18  2  0
 27 31  2  0
 29 33  1  0
  2 39  1  6
  1  2  1  0
  1 40  1  1
  2  3  1  0
  6 41  1  1
M  END
> <Source_Id>
C10026

> <Synonyms>
Carlinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carlinoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)c(O)c5

> <MMDid>
7022

> <Molecular_Formula>
C26H28O15

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.142825

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -0.7448   -0.0724    0.0000 C   0  0
   -0.7483   -0.9034    0.0000 C   0  0
   -1.4621    0.3379    0.0000 C   0  0
   -0.0276    0.3379    0.0000 O   0  0
   -0.0345   -1.3207    0.0000 C   0  0
   -1.4621   -1.3172    0.0000 C   0  0
   -2.1828   -0.0724    0.0000 C   0  0
   -1.4586    1.1690    0.0000 O   0  0
    0.6897   -0.0793    0.0000 C   0  0
    0.6862   -0.9069    0.0000 C   0  0
   -0.0379   -2.1517    0.0000 O   0  0
   -2.1828   -0.9034    0.0000 C   0  0
   -1.4586   -2.1483    0.0000 O   0  0
   -2.9000    0.3414    0.0000 O   0  0
   -2.1724    1.5828    0.0000 C   0  0
    1.4103    0.3310    0.0000 C   0  0
    1.4034   -1.3276    0.0000 O   0  0
   -3.6172   -0.0724    0.0000 C   0  0
    1.4103    1.1586    0.0000 C   0  0
    2.1241   -0.0862    0.0000 C   0  0
    2.1207   -0.9138    0.0000 C   0  0
    2.1310    1.5724    0.0000 C   0  0
    0.6931    1.5759    0.0000 O   0  0
    2.8448    0.3207    0.0000 C   0  0
    2.8483    1.1517    0.0000 C   0  0
    2.1345    2.4000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  1  0
  7 12  1  0
  9 10  2  0
 24 25  2  0
M  END
> <Source_Id>
C10027

> <Synonyms>
Chlorflavonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorflavonin

> <Canonical_Smiles>
COC1=C(Oc2c(OC)c(OC)cc(O)c2C1=O)c3cccc(Cl)c3O

> <MMDid>
7023

> <Molecular_Formula>
C18H15ClO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.05063271

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.7966   -0.6724    0.0000 C   0  0
   -0.7931    0.1586    0.0000 C   0  0
   -0.0793   -1.0862    0.0000 C   0  0
   -1.5103   -1.0862    0.0000 C   0  0
   -0.0724    0.5690    0.0000 O   0  0
   -1.5103    0.5724    0.0000 C   0  0
    0.6379   -0.6793    0.0000 C   0  0
   -0.0828   -1.9172    0.0000 O   0  0
   -2.2310   -0.6724    0.0000 C   0  0
   -1.5069   -1.9138    0.0000 O   0  0
    0.6414    0.1517    0.0000 C   0  0
   -2.2310    0.1586    0.0000 C   0  0
    1.3621    0.5655    0.0000 C   0  0
   -2.9448    0.5724    0.0000 O   0  0
    2.0793    0.1414    0.0000 C   0  0
    1.3655    1.3931    0.0000 C   0  0
    2.7931    0.5552    0.0000 C   0  0
    2.0862    1.8000    0.0000 C   0  0
    2.7966    1.3862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7 11  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10028
CPD-8184

> <Synonyms>
Chrysin
 5,7-Dihydroxyflavone
chrysin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chrysin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
7024

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.5103    0.2621    0.0000 C   0  0
   -0.5138   -0.5655    0.0000 C   0  0
    0.2034    0.6724    0.0000 O   0  0
   -1.2276    0.6759    0.0000 C   0  0
   -1.2276   -0.9828    0.0000 C   0  0
    0.1966   -0.9862    0.0000 C   0  0
    0.9207    0.2586    0.0000 C   0  0
   -1.9483    0.2621    0.0000 C   0  0
   -1.9483   -0.5655    0.0000 C   0  0
   -1.2241   -1.8103    0.0000 O   0  0
    0.9172   -0.5724    0.0000 C   0  0
    0.1931   -1.8138    0.0000 O   0  0
    1.6414    0.6655    0.0000 C   0  0
   -2.6655    0.6759    0.0000 O   0  0
   -1.9448   -2.2310    0.0000 C   0  0
    2.3552    0.2448    0.0000 C   0  0
    1.6448    1.4931    0.0000 C   0  0
   -3.3862    0.2655    0.0000 C   0  0
    3.0759    0.6586    0.0000 C   0  0
    2.3621    1.9069    0.0000 C   0  0
    3.0793    1.4862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
  7 11  2  0
  8  9  1  0
 20 21  1  0
M  END
> <Source_Id>
C10029

> <Synonyms>
Chrysin 5,7-dimethyl ether
 5,7-Dimethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chrysin 5,7-dimethyl ether

> <Canonical_Smiles>
COc1cc(OC)c2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
7025

> <Molecular_Formula>
C17H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.08921

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   -0.8552   -0.8207    0.0000 C   0  0
   -0.8517    0.0069    0.0000 C   0  0
   -0.1379   -1.2414    0.0000 C   0  0
   -1.5690   -1.2379    0.0000 C   0  0
   -0.1310    0.4172    0.0000 O   0  0
   -1.5690    0.4207    0.0000 C   0  0
    0.5828   -0.8276    0.0000 C   0  0
   -0.1414   -2.0690    0.0000 O   0  0
   -2.2897   -0.8207    0.0000 C   0  0
   -1.5655   -2.0690    0.0000 O   0  0
    0.5862    0.0000    0.0000 C   0  0
   -2.2897    0.0069    0.0000 C   0  0
    1.2966   -1.2483    0.0000 O   0  0
   -3.0035   -1.2379    0.0000 O   0  0
    1.3069    0.4103    0.0000 C   0  0
   -3.0035    0.4207    0.0000 O   0  0
    2.0172   -0.8345    0.0000 C   0  0
   -3.7207   -0.8207    0.0000 C   0  0
    1.3069    1.2379    0.0000 C   0  0
    2.0207   -0.0069    0.0000 C   0  0
   -3.7207    0.0069    0.0000 C   0  0
    2.0276    1.6517    0.0000 C   0  0
    2.7345    0.4034    0.0000 C   0  0
    2.7379    1.2310    0.0000 C   0  0
    2.0310    2.4793    0.0000 O   0  0
    3.4586    1.6448    0.0000 O   0  0
    2.7483    2.8897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 19 22  2  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
  7 11  2  0
  9 12  1  0
 23 24  2  0
M  END
> <Source_Id>
C10030

> <Synonyms>
Chrysosplenetin
 Chrysosplenetin B
 Quercetagetin 3,6,7,3'-tetramethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chrysosplenetin

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(O)c(OC)c3

> <MMDid>
7026

> <Molecular_Formula>
C19H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.10017

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    0.4414   -0.0310    0.0000 C   0  0
    1.1621    0.3793    0.0000 C   0  0
    0.4379   -0.8586    0.0000 C   0  0
   -0.2759    0.3862    0.0000 O   0  0
    1.1621    1.2069    0.0000 C   0  0
    1.8759   -0.0379    0.0000 C   0  0
   -0.2828   -1.2724    0.0000 C   0  0
    1.1552   -1.2793    0.0000 O   0  0
   -0.9966   -0.0241    0.0000 C   0  0
    1.8828    1.6207    0.0000 C   0  0
    2.5931    0.3724    0.0000 C   0  0
   -1.0000   -0.8517    0.0000 C   0  0
   -0.2862   -2.1034    0.0000 O   0  0
    1.8759   -0.8655    0.0000 C   0  0
   -1.7103    0.3897    0.0000 C   0  0
    2.5966    1.2000    0.0000 C   0  0
    1.8862    2.4483    0.0000 O   0  0
   -1.7103   -1.2690    0.0000 C   0  0
   -2.4310   -0.0241    0.0000 C   0  0
    3.3172    1.6138    0.0000 O   0  0
    2.6034    2.8586    0.0000 C   0  0
   -2.4310   -0.8517    0.0000 C   0  0
   -1.7103   -2.1000    0.0000 O   0  0
   -3.1448    0.3897    0.0000 O   0  0
   -3.1448   -1.2690    0.0000 O   0  0
   -3.8655   -0.0241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 12 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 22 25  1  0
 24 26  1  0
  9 12  2  0
 11 16  2  0
 19 22  1  0
M  END
> <Source_Id>
C10031

> <Synonyms>
Chrysosplenol C
 Quercetagetin 3,7,3'-trimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chrysosplenol C

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)c(O)c(O)c2C1=O)c3ccc(O)c(OC)c3

> <MMDid>
7027

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.7241   -0.9034    0.0000 C   0  0
   -0.7207   -0.0759    0.0000 C   0  0
   -1.4345   -1.3207    0.0000 C   0  0
   -0.0069   -1.3241    0.0000 C   0  0
    0.0000    0.3345    0.0000 O   0  0
   -1.4345    0.3379    0.0000 C   0  0
   -2.1552   -0.9034    0.0000 C   0  0
   -1.4345   -2.1517    0.0000 O   0  0
    0.7138   -0.9103    0.0000 C   0  0
   -0.0103   -2.1552    0.0000 O   0  0
    0.7172   -0.0828    0.0000 C   0  0
   -2.1552   -0.0759    0.0000 C   0  0
   -2.8690   -1.3207    0.0000 O   0  0
    1.4379    0.3276    0.0000 C   0  0
   -2.8690    0.3379    0.0000 O   0  0
   -3.5897   -0.9069    0.0000 C   0  0
    1.4379    1.1552    0.0000 C   0  0
    2.1517   -0.0897    0.0000 C   0  0
   -3.5897   -0.0759    0.0000 C   0  0
    2.1586    1.5690    0.0000 C   0  0
    2.8690    0.3207    0.0000 C   0  0
    2.8724    1.1483    0.0000 C   0  0
    2.1621    2.3966    0.0000 O   0  0
    3.5931    1.5621    0.0000 O   0  0
    2.8793    2.8069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 18 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
  7 12  1  0
  9 11  2  0
 21 22  2  0
M  END
> <Source_Id>
C10032

> <Synonyms>
Cirsilineol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cirsilineol

> <Canonical_Smiles>
COc1cc(ccc1O)C2=CC(=O)c3c(O)c(OC)c(OC)cc3O2

> <MMDid>
7028

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   -0.6000    0.0414    0.0000 C   0  0
   -0.6034   -0.7862    0.0000 C   0  0
    0.1207    0.4517    0.0000 O   0  0
   -1.3172    0.4552    0.0000 C   0  0
   -1.3172   -1.2034    0.0000 C   0  0
    0.1138   -1.2069    0.0000 C   0  0
    0.8379    0.0345    0.0000 C   0  0
   -2.0379    0.0414    0.0000 C   0  0
   -2.0379   -0.7862    0.0000 C   0  0
   -1.3138   -2.0345    0.0000 O   0  0
    0.8345   -0.7931    0.0000 C   0  0
    0.1103   -2.0379    0.0000 O   0  0
    1.5586    0.4448    0.0000 C   0  0
   -2.7517    0.4552    0.0000 O   0  0
   -2.7517   -1.2034    0.0000 O   0  0
    1.5586    1.2724    0.0000 C   0  0
    2.2724    0.0276    0.0000 C   0  0
   -3.4690    0.0414    0.0000 C   0  0
   -3.4690   -0.7897    0.0000 C   0  0
    2.2793    1.6862    0.0000 C   0  0
    2.9897    0.4379    0.0000 C   0  0
    2.9931    1.2655    0.0000 C   0  0
    2.2828    2.5138    0.0000 O   0  0
    3.7138    1.6793    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
  7 11  2  0
  8  9  1  0
 21 22  2  0
M  END
> <Source_Id>
C10033

> <Synonyms>
Cirsiliol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cirsiliol

> <Canonical_Smiles>
COc1cc2OC(=CC(=O)c2c(O)c1OC)c3ccc(O)c(O)c3

> <MMDid>
7029

> <Molecular_Formula>
C17H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.073955

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    0.7138   -0.8276    0.0000 C   0  0
   -0.0034   -0.4103    0.0000 C   0  0
    0.7103   -1.6552    0.0000 C   0  0
    1.4345   -0.4138    0.0000 O   0  0
    0.0000    0.4172    0.0000 C   0  0
   -0.7241   -0.8276    0.0000 C   0  0
    1.4276   -2.0724    0.0000 C   0  0
   -0.0034   -2.0690    0.0000 C   0  0
    2.1517   -0.8345    0.0000 C   0  0
   -0.7207    0.8310    0.0000 C   0  0
    0.7172    0.8276    0.0000 C   0  0
   -0.7241   -1.6552    0.0000 C   0  0
   -1.4414   -0.4103    0.0000 O   0  0
    2.1483   -1.6621    0.0000 C   0  0
    1.4241   -2.9000    0.0000 O   0  0
    0.0000   -2.9000    0.0000 O   0  0
    2.8690   -0.4207    0.0000 C   0  0
   -0.7172    1.6552    0.0000 C   0  0
   -1.4345    0.4207    0.0000 O   0  0
    0.7207    1.6586    0.0000 C   0  0
    1.4345    0.4172    0.0000 O   0  0
    3.5828   -0.8414    0.0000 C   0  0
    2.8690    0.4069    0.0000 C   0  0
   -1.4310    2.0724    0.0000 C   0  0
    0.0000    2.0759    0.0000 C   0  0
   -2.1483    0.8345    0.0000 C   0  0
    4.3035   -0.4276    0.0000 C   0  0
    3.5897    0.8172    0.0000 C   0  0
   -2.1483    1.6586    0.0000 C   0  0
   -1.4310    2.9000    0.0000 O   0  0
    0.0034    2.9035    0.0000 O   0  0
   -2.8655    0.4241    0.0000 C   0  0
    4.3069    0.4000    0.0000 C   0  0
   -3.5793    0.8345    0.0000 C   0  0
   -2.8621   -0.4103    0.0000 C   0  0
    5.0276    0.8103    0.0000 O   0  0
   -4.2966    0.4241    0.0000 C   0  0
   -3.5828   -0.8241    0.0000 C   0  0
   -4.3000   -0.4069    0.0000 C   0  0
   -5.0172   -0.8207    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 19 26  1  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 24 30  2  0
 25 31  1  0
 26 32  1  0
 27 33  2  0
 32 34  2  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  2  0
 37 39  2  0
 39 40  1  0
  8 12  2  0
  9 14  2  0
 20 25  2  0
 26 29  2  0
 28 33  1  0
 38 39  1  0
M  END
> <Source_Id>
C10034

> <Synonyms>
Cupressuflavone
 8,8''-Biapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cupressuflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)cc6

> <MMDid>
7030

> <Molecular_Formula>
C30H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.09

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.5103    0.1000    0.0000 C   0  0
   -0.5138   -0.7207    0.0000 C   0  0
    0.2000    0.5069    0.0000 O   0  0
   -1.2172    0.5103    0.0000 C   0  0
    0.1931   -1.1345    0.0000 C   0  0
   -1.2172   -1.1345    0.0000 C   0  0
    0.9103    0.0931    0.0000 C   0  0
   -1.9310    0.1000    0.0000 C   0  0
   -0.6483    1.0931    0.0000 C   0  0
   -1.9276    1.1310    0.0000 C   0  0
    0.9069   -0.7276    0.0000 C   0  0
    0.1897   -1.9552    0.0000 O   0  0
   -1.9310   -0.7207    0.0000 C   0  0
   -1.2172   -1.9552    0.0000 O   0  0
    1.6207    0.5000    0.0000 C   0  0
   -2.6448    0.5103    0.0000 O   0  0
   -2.6448   -1.1345    0.0000 C   0  0
    2.3276    0.0862    0.0000 C   0  0
    1.6241    1.3172    0.0000 C   0  0
    3.0448    0.4931    0.0000 C   0  0
    2.3345    1.7276    0.0000 C   0  0
    3.0483    1.3138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
 13 17  1  0
 15 18  2  0
 15 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
  7 11  2  0
  8 13  1  0
 21 22  1  0
M  END
> <Source_Id>
C10035

> <Synonyms>
Dasytrichone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dasytrichone

> <Canonical_Smiles>
CC1=C(O)C2=C(OC(=CC2=O)c3ccccc3)C(C)(C)C1=O

> <MMDid>
7031

> <Molecular_Formula>
C18H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.10486

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.9621   -0.5862    0.0000 C   0  0
   -0.9586    0.2414    0.0000 C   0  0
   -0.2448   -1.0035    0.0000 C   0  0
   -1.6724   -1.0000    0.0000 C   0  0
   -0.2379    0.6552    0.0000 O   0  0
   -1.6724    0.6586    0.0000 C   0  0
    0.4759   -0.5931    0.0000 C   0  0
   -0.2483   -1.8310    0.0000 O   0  0
   -2.3931   -0.5862    0.0000 C   0  0
   -1.6724   -1.8276    0.0000 O   0  0
    0.4793    0.2345    0.0000 C   0  0
   -2.3931    0.2414    0.0000 C   0  0
    1.1931   -1.0103    0.0000 O   0  0
    1.2000    0.6483    0.0000 C   0  0
   -3.1069    0.6586    0.0000 O   0  0
    1.9138    0.2276    0.0000 C   0  0
    1.2000    1.4759    0.0000 C   0  0
    2.6310    0.6414    0.0000 C   0  0
    1.9103   -0.6000    0.0000 O   0  0
    1.9207    1.8862    0.0000 C   0  0
    2.6345    1.4690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
  7 11  2  0
  9 12  1  0
 20 21  1  0
M  END
> <Source_Id>
C10036

> <Synonyms>
Datiscetin
 3,5,7,2'-Tetrahydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Datiscetin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3O

> <MMDid>
7032

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.3207    0.0207    0.0000 C   0  0
    1.0414    0.4345    0.0000 C   0  0
   -0.3897    0.4414    0.0000 O   0  0
    0.3172   -0.8103    0.0000 C   0  0
    1.7552    0.0138    0.0000 C   0  0
    1.0448    1.2621    0.0000 C   0  0
   -1.1103    0.0276    0.0000 C   0  0
   -0.4000   -1.2172    0.0000 C   0  0
    1.0345   -1.2241    0.0000 O   0  0
    2.4759    0.4241    0.0000 C   0  0
    1.7621    1.6690    0.0000 C   0  0
   -1.1138   -0.8034    0.0000 C   0  0
   -1.8276    0.4414    0.0000 C   0  0
   -0.4034   -2.0483    0.0000 O   0  0
    2.4793    1.2552    0.0000 C   0  0
   -1.8276   -1.2138    0.0000 C   0  0
   -2.5483    0.0276    0.0000 C   0  0
    3.2000    1.6655    0.0000 O   0  0
   -2.5483   -0.8034    0.0000 C   0  0
   -3.2655    0.4448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
 10 15  2  0
 12 16  1  0
 13 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
  8 12  1  0
 11 15  1  0
 17 19  1  0
M  END
> <Source_Id>
C10037

> <Synonyms>
5-Deoxykaempferol
 3,7,4'-Trihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Deoxykaempferol

> <Canonical_Smiles>
OC1=C(Oc2cc(O)ccc2C1=O)c3ccc(O)cc3

> <MMDid>
7033

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.2448   -0.9345    0.0000 C   0  0
   -1.2414   -0.1034    0.0000 C   0  0
   -0.5276   -1.3517    0.0000 C   0  0
   -1.9586   -1.3517    0.0000 C   0  0
   -0.5207    0.3034    0.0000 O   0  0
   -1.9586    0.3069    0.0000 C   0  0
    0.1931   -0.9414    0.0000 C   0  0
   -0.5310   -2.1828    0.0000 O   0  0
   -2.6759   -0.9345    0.0000 C   0  0
   -1.9552   -2.1793    0.0000 O   0  0
    0.1966   -0.1103    0.0000 C   0  0
   -2.6759   -0.1034    0.0000 C   0  0
    0.9138    0.3000    0.0000 C   0  0
   -3.3931    0.3069    0.0000 O   0  0
    0.9172    1.1276    0.0000 C   0  0
    1.6310   -0.1172    0.0000 C   0  0
    1.6379    1.5379    0.0000 C   0  0
    2.3517    0.2897    0.0000 C   0  0
    2.3552    1.1207    0.0000 C   0  0
    1.6414    2.3690    0.0000 O   0  0
    3.0690    1.5345    0.0000 O   0  0
    3.7862    1.1138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
  7 11  2  0
  9 12  1  0
 18 19  2  0
M  END
> <Source_Id>
C10038

> <Synonyms>
Diosmetin
 Luteolin 4'-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diosmetin

> <Canonical_Smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
7034

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   17.4346   -8.5408    0.0000 C   0  0
   17.4380   -7.7201    0.0000 C   0  0
   18.1449   -8.9581    0.0000 C   0  0
   16.7311   -8.9546    0.0000 C   0  0
   18.1518   -7.3133    0.0000 O   0  0
   16.7311   -7.3133    0.0000 C   0  0
   18.8553   -8.5477    0.0000 C   0  0
   18.1415   -9.7788    0.0000 O   0  0
   16.0174   -8.5408    0.0000 C   0  0
   16.7311   -9.7753    0.0000 O   0  0
   18.8587   -7.7270    0.0000 C   0  0
   16.0174   -7.7201    0.0000 C   0  0
   15.3070   -7.3098    0.0000 O   0  0
   14.4932   -7.7236    0.0000 C   0  0  2  0  0  0
   13.7863   -7.3167    0.0000 O   0  0
   14.4932   -8.5443    0.0000 C   0  0  1  0  0  0
   13.0691   -7.7236    0.0000 C   0  0  1  0  0  0
   13.7863   -8.9581    0.0000 C   0  0  2  0  0  0
   15.2036   -8.9581    0.0000 O   0  0
   13.0691   -8.5443    0.0000 C   0  0  2  0  0  0
   12.3587   -7.3167    0.0000 C   0  0
   13.7863   -9.7788    0.0000 O   0  0
   12.3587   -8.9581    0.0000 O   0  0
   19.5752   -7.3181    0.0000 C   0  0
   19.5725   -6.5029    0.0000 C   0  0
   20.2829   -7.7339    0.0000 C   0  0
   20.2898   -6.0926    0.0000 C   0  0
   20.9932   -7.3305    0.0000 C   0  0
   20.9967   -6.5098    0.0000 C   0  0
   20.2932   -5.2719    0.0000 O   0  0
   21.7105   -6.0995    0.0000 O   0  0
   22.4173   -6.5133    0.0000 C   0  0
   11.6415   -7.7316    0.0000 O   0  0
    9.3416   -8.2333    0.0000 C   0  0  1  0  0  0
    9.3416   -9.0583    0.0000 C   0  0  1  0  0  0
   10.0578   -9.4708    0.0000 C   0  0  2  0  0  0
   10.7698   -9.0583    0.0000 C   0  0  2  0  0  0
   10.7698   -8.2333    0.0000 C   0  0  1  0  0  0
   10.0578   -7.8208    0.0000 O   0  0
    8.6274   -7.8205    0.0000 C   0  0
    8.6274   -9.4712    0.0000 O   0  0
   10.0589  -10.2958    0.0000 O   0  0
   11.4846   -9.4703    0.0000 O   0  0
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
  7 11  2  0
  9 12  1  0
 18 20  1  0
 11 24  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 31 32  1  0
 28 29  2  0
 21 33  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 38 33  1  1
 14 16  1  0
 34 40  1  6
 15 17  1  0
 35 41  1  1
 16 18  1  0
 36 42  1  6
 16 19  1  6
 37 43  1  6
M  END
> <Source_Id>
C10039

> <Synonyms>
Diosmin
 Diosmetin 7-O-rutinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diosmin

> <Canonical_Smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <MMDid>
7035

> <Molecular_Formula>
C28H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.174125

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -1.0414   -0.9586    0.0000 C   0  0
   -1.0379   -0.1276    0.0000 C   0  0
   -1.7517   -1.3690    0.0000 C   0  0
   -0.3241   -1.3724    0.0000 C   0  0
   -0.3172    0.2862    0.0000 O   0  0
   -1.7517    0.2897    0.0000 C   0  0
   -2.4690   -0.9586    0.0000 C   0  0
   -1.7517   -2.1931    0.0000 O   0  0
    0.3966   -0.9621    0.0000 C   0  0
   -0.3276   -2.1966    0.0000 O   0  0
    0.4000   -0.1345    0.0000 C   0  0
   -2.4690   -0.1276    0.0000 C   0  0
   -3.1828   -1.3690    0.0000 O   0  0
    1.1207    0.2793    0.0000 C   0  0
   -3.1828    0.2828    0.0000 O   0  0
   -3.8966   -0.9586    0.0000 C   0  0
    1.1207    1.1069    0.0000 C   0  0
    1.8379   -0.1379    0.0000 C   0  0
    1.8414    1.5207    0.0000 C   0  0
    2.5586    0.2759    0.0000 C   0  0
    2.5586    1.1035    0.0000 C   0  0
    1.8448    2.3483    0.0000 O   0  0
    3.2759    1.5172    0.0000 O   0  0
    2.5586    2.7586    0.0000 C   0  0
    3.9897    1.1000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  7 12  1  0
  9 11  2  0
 20 21  2  0
M  END
> <Source_Id>
C10040

> <Synonyms>
Eupatilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eupatilin

> <Canonical_Smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(O)c(OC)c(O)cc3O2

> <MMDid>
7036

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.2379   -0.0966    0.0000 C   0  0
    0.9586    0.3138    0.0000 C   0  0
   -0.4759    0.3172    0.0000 O   0  0
    0.2345   -0.9241    0.0000 C   0  0
    0.9586    1.1414    0.0000 C   0  0
    1.6724   -0.1034    0.0000 C   0  0
   -1.1966   -0.0897    0.0000 C   0  0
   -0.4828   -1.3379    0.0000 C   0  0
    0.9517   -1.3448    0.0000 O   0  0
    1.6793    1.5552    0.0000 C   0  0
    2.3931    0.3034    0.0000 C   0  0
   -1.2000   -0.9207    0.0000 C   0  0
   -1.9103    0.3207    0.0000 C   0  0
   -0.4862   -2.1690    0.0000 O   0  0
    2.3966    1.1345    0.0000 C   0  0
    1.6828    2.3828    0.0000 O   0  0
   -1.9103   -1.3379    0.0000 C   0  0
   -2.6310   -0.0897    0.0000 C   0  0
    3.1172    1.5483    0.0000 O   0  0
   -2.6310   -0.9207    0.0000 C   0  0
   -3.3517    0.3207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  1  0
 12 17  1  0
 13 18  2  0
 15 19  1  0
 17 20  2  0
 18 21  1  0
  8 12  1  0
 11 15  2  0
 18 20  1  0
M  END
> <Source_Id>
C10041

> <Synonyms>
Fisetin
 7,3',4'-Trihydroxyflavonol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fisetin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)ccc2C1=O)c3ccc(O)c(O)c3

> <MMDid>
7037

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    2.2708  -10.4708    0.0000 C   0  0  2  0  0  0
    2.2708  -11.2958    0.0000 C   0  0  2  0  0  0
    2.9870  -11.7083    0.0000 C   0  0  1  0  0  0
    3.6990  -11.2958    0.0000 O   0  0
    3.6990  -10.4708    0.0000 C   0  0  1  0  0  0
    2.9870  -10.0583    0.0000 C   0  0  1  0  0  0
    2.9881  -12.5333    0.0000 C   0  0
    3.7078  -12.9530    0.0000 C   0  0
    2.2733  -12.9530    0.0000 C   0  0
    3.7043  -13.7806    0.0000 C   0  0
    4.4284  -12.5392    0.0000 O   0  0
    2.2733  -13.7806    0.0000 C   0  0
    1.5595  -12.5358    0.0000 O   0  0
    4.4216  -14.1978    0.0000 C   0  0
    2.9940  -14.1944    0.0000 C   0  0
    5.1457  -12.9565    0.0000 C   0  0
    5.1422  -13.7875    0.0000 C   0  0
    4.4181  -15.0254    0.0000 O   0  0
    5.8664  -12.5461    0.0000 C   0  0
    5.8595  -14.2013    0.0000 O   0  0
    5.8698  -11.7185    0.0000 C   0  0
    6.5802  -12.9668    0.0000 C   0  0
    6.5905  -11.3082    0.0000 C   0  0
    7.2974  -12.5530    0.0000 C   0  0
    7.3009  -11.7220    0.0000 C   0  0
    6.5940  -10.4772    0.0000 O   0  0
    8.0216  -11.3151    0.0000 O   0  0
    1.5566  -11.7087    0.0000 O   0  0
    1.5566  -10.0580    0.0000 O   0  0
    2.9881   -9.2333    0.0000 O   0  0
    4.4138  -10.0589    0.0000 C   0  0
    4.4144   -9.2339    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 12 15  2  0
 16 17  2  0
 24 25  2  0
  7  8  1  0
  7  9  2  0
  5  6  1  0
  2 28  1  6
  6  1  1  0
  1 29  1  1
  6 30  1  6
  3  7  1  1
  5 31  1  1
  1  2  1  0
 31 32  1  0
M  END
> <Source_Id>
C10042

> <Synonyms>
Fisetin 8-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fisetin 8-C-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O

> <MMDid>
7038

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -1.0586   -0.7517    0.0000 C   0  0
   -1.0552    0.0793    0.0000 C   0  0
   -0.3414   -1.1655    0.0000 C   0  0
   -1.7724   -1.1621    0.0000 C   0  0
   -0.3345    0.4931    0.0000 O   0  0
   -1.7724    0.4966    0.0000 C   0  0
    0.3759   -0.7586    0.0000 C   0  0
   -0.3448   -1.9966    0.0000 O   0  0
   -2.4897   -0.7517    0.0000 C   0  0
    0.3793    0.0724    0.0000 C   0  0
   -2.4897    0.0793    0.0000 C   0  0
    1.1000    0.4862    0.0000 C   0  0
    1.8138    0.0655    0.0000 C   0  0
    1.1000    1.3138    0.0000 C   0  0
    2.5345    0.4793    0.0000 C   0  0
    1.8207    1.7207    0.0000 C   0  0
    2.5379    1.3069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
  7 10  2  0
  9 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10043
C15608
HMDB03075
CPD-8485

> <Synonyms>
2-Phenyl-4-benzopyron
 2-Phenyl-4-chromone
 Flavone
Flavone
Flavone
flavone

> <Source>
KEGG_Compound
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Phenyl-4-benzopyron

> <Canonical_Smiles>
O=C1C=C(Oc2ccccc12)c3ccccc3

> <MMDid>
7039

> <Molecular_Formula>
C15H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.06808

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.8655   -0.6172    0.0000 C   0  0
   -0.8621    0.2103    0.0000 C   0  0
   -0.1483   -1.0345    0.0000 C   0  0
   -1.5793   -1.0310    0.0000 C   0  0
   -0.1414    0.6241    0.0000 O   0  0
   -1.5793    0.6276    0.0000 C   0  0
    0.5724   -0.6241    0.0000 C   0  0
   -0.1517   -1.8621    0.0000 O   0  0
   -2.3000   -0.6172    0.0000 C   0  0
   -1.5759   -1.8586    0.0000 O   0  0
    0.5759    0.2069    0.0000 C   0  0
   -2.3000    0.2103    0.0000 C   0  0
    1.2897   -1.0379    0.0000 O   0  0
    1.2966    0.6207    0.0000 C   0  0
   -3.0138    0.6276    0.0000 O   0  0
    2.0103    0.1966    0.0000 C   0  0
    1.2966    1.4448    0.0000 C   0  0
    2.7276    0.6103    0.0000 C   0  0
    2.0172    1.8552    0.0000 C   0  0
    2.7310    1.4414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
  7 11  2  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10044

> <Synonyms>
Galangin
 3,5,7-Trihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Galangin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3

> <MMDid>
7040

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.6862    0.3310    0.0000 C   0  0
   -0.6897   -0.4966    0.0000 C   0  0
    0.0310    0.7414    0.0000 O   0  0
   -1.4000    0.7448    0.0000 C   0  0
   -1.4000   -0.9138    0.0000 C   0  0
    0.0241   -0.9172    0.0000 C   0  0
    0.7483    0.3241    0.0000 C   0  0
   -2.1207    0.3310    0.0000 C   0  0
   -2.1207   -0.4966    0.0000 C   0  0
   -1.4000   -1.7448    0.0000 O   0  0
    0.7448   -0.5034    0.0000 C   0  0
    0.0207   -1.7448    0.0000 O   0  0
    1.4690    0.7345    0.0000 C   0  0
   -2.8414    0.7448    0.0000 O   0  0
   -2.1172   -2.1621    0.0000 C   0  0
    1.4621   -0.9241    0.0000 O   0  0
    2.1828    0.3138    0.0000 C   0  0
    1.4690    1.5621    0.0000 C   0  0
   -3.5586    0.3310    0.0000 C   0  0
    2.1828   -0.5138    0.0000 C   0  0
    2.9035    0.7276    0.0000 C   0  0
    2.1897    1.9759    0.0000 C   0  0
    2.9069    1.5552    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 21 23  2  0
  7 11  2  0
  8  9  1  0
 22 23  1  0
M  END
> <Source_Id>
C10045

> <Synonyms>
Galangin 3,5,7-trimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Galangin 3,5,7-trimethyl ether

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)cc(OC)c2C1=O)c3ccccc3

> <MMDid>
7041

> <Molecular_Formula>
C18H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.099775

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.7897   -0.7655    0.0000 C   0  0
   -0.7862    0.0655    0.0000 C   0  0
   -0.0724   -1.1793    0.0000 C   0  0
   -1.5035   -1.1793    0.0000 C   0  0
   -0.0655    0.4793    0.0000 O   0  0
   -1.5035    0.4793    0.0000 C   0  0
    0.6448   -0.7724    0.0000 C   0  0
   -0.0759   -2.0103    0.0000 O   0  0
   -2.2241   -0.7655    0.0000 C   0  0
   -1.5000   -2.0069    0.0000 O   0  0
    0.6517    0.0586    0.0000 C   0  0
   -2.2241    0.0655    0.0000 C   0  0
    1.3690    0.4724    0.0000 C   0  0
   -2.9379    0.4793    0.0000 O   0  0
    2.0862    0.0483    0.0000 C   0  0
    1.3724    1.3000    0.0000 C   0  0
   -3.6552    0.0655    0.0000 C   0  0
    2.8000    0.4621    0.0000 C   0  0
    2.0931    1.7069    0.0000 C   0  0
    2.8034    1.2931    0.0000 C   0  0
    3.5241    1.7035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  2  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10046

> <Synonyms>
Genkwanin
 Apigenin 7-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Genkwanin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)cc3

> <MMDid>
7042

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.2655   -0.2862    0.0000 C   0  0
   -1.2690   -1.1172    0.0000 C   0  0
   -0.5448    0.1207    0.0000 O   0  0
   -1.9828    0.1241    0.0000 C   0  0
   -0.5517   -1.5379    0.0000 C   0  0
   -1.9828   -1.5345    0.0000 C   0  0
    0.1690   -0.2931    0.0000 C   0  0
   -2.7000   -0.2862    0.0000 C   0  0
    0.1655   -1.1241    0.0000 C   0  0
   -0.5552   -2.3655    0.0000 O   0  0
   -2.7000   -1.1172    0.0000 C   0  0
    0.8897    0.1172    0.0000 C   0  0
   -3.4207    0.1241    0.0000 O   0  0
    0.8897    0.9414    0.0000 C   0  0
    1.6035   -0.3034    0.0000 C   0  0
    1.6103    1.3552    0.0000 C   0  0
    2.3241    0.1069    0.0000 C   0  0
    2.3276    0.9379    0.0000 C   0  0
    1.6138    2.1862    0.0000 O   0  0
    3.0483    1.3517    0.0000 O   0  0
    2.3345    2.5966    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 12 14  1  0
 12 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  7  9  2  0
  8 11  1  0
 17 18  2  0
M  END
> <Source_Id>
C10047

> <Synonyms>
Geraldone
 5-Deoxychrysoeriol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geraldone

> <Canonical_Smiles>
COc1cc(ccc1O)C2=CC(=O)c3ccc(O)cc3O2

> <MMDid>
7043

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 42 47  0  0  0  0            999 V2000
    1.9655   -0.0586    0.0000 C   0  0
    1.9655    0.7690    0.0000 C   0  0
    2.6793   -0.4759    0.0000 C   0  0
    1.2483   -0.4690    0.0000 O   0  0
    1.2483    1.1862    0.0000 C   0  0
    2.6862    1.1828    0.0000 C   0  0
    2.6759   -1.3000    0.0000 C   0  0
    3.4000   -0.0621    0.0000 C   0  0
    1.2448   -1.2931    0.0000 C   0  0
    0.5310    0.7759    0.0000 C   0  0
    1.2517    2.0138    0.0000 C   0  0
    3.4034    0.7655    0.0000 C   0  0
    2.6897    2.0103    0.0000 O   0  0
    1.9586   -1.7069    0.0000 C   0  0
    3.3931   -1.7172    0.0000 O   0  0
    4.1172   -0.4828    0.0000 O   0  0
    0.5241   -1.7035    0.0000 C   0  0
   -0.1862    1.1931    0.0000 C   0  0
    0.5379    2.4345    0.0000 C   0  0
    1.9724    2.4276    0.0000 O   0  0
   -0.1931   -1.2862    0.0000 C   0  0
    0.5207   -2.5310    0.0000 C   0  0
   -0.9000    0.7828    0.0000 C   0  0
   -0.1828    2.0207    0.0000 C   0  0
    1.9759    3.2586    0.0000 C   0  0
   -0.9069   -1.6965    0.0000 C   0  0
   -0.2000   -2.9448    0.0000 C   0  0
   -1.6172    1.2000    0.0000 O   0  0
   -0.9034   -0.0448    0.0000 C   0  0
   -0.9138   -2.5241    0.0000 C   0  0
   -2.3379    0.7897    0.0000 C   0  0
   -1.6241   -0.4586    0.0000 C   0  0
   -1.6345   -2.9379    0.0000 O   0  0
   -2.3414   -0.0379    0.0000 C   0  0
   -3.0552    1.2034    0.0000 C   0  0
   -1.6276   -1.2897    0.0000 O   0  0
   -3.0552   -0.4552    0.0000 C   0  0
   -3.7759    0.7897    0.0000 C   0  0
   -3.7759   -0.0379    0.0000 C   0  0
   -3.0517   -1.2862    0.0000 O   0  0
   -4.4931    1.2034    0.0000 O   0  0
   -5.2138    0.7897    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  2  0
 23 28  1  0
 23 29  2  0
 26 30  2  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
 32 36  2  0
 34 37  1  0
 35 38  2  0
 37 39  2  0
 37 40  1  0
 38 41  1  0
 41 42  1  0
  8 12  2  0
  9 14  2  0
 19 24  2  0
 27 30  1  0
 32 34  1  0
 38 39  1  0
M  END
> <Source_Id>
C10048

> <Synonyms>
Ginkgetin
 Amentoflavone 7,4'-dimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ginkgetin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(OC)c(c3)c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)cc6

> <MMDid>
7044

> <Molecular_Formula>
C32H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.1213

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.6621   -0.2793    0.0000 C   0  0
   -0.6655   -1.1069    0.0000 C   0  0
   -1.3759    0.1379    0.0000 C   0  0
    0.0586    0.1345    0.0000 O   0  0
    0.0517   -1.5241    0.0000 C   0  0
   -1.3759   -1.5207    0.0000 C   0  0
   -2.0931   -0.2793    0.0000 C   0  0
   -1.3759    0.9655    0.0000 C   0  0
    0.7759   -0.2828    0.0000 C   0  0
    0.7724   -1.1138    0.0000 C   0  0
    0.0483   -2.3483    0.0000 O   0  0
   -2.0931   -1.1069    0.0000 C   0  0
   -1.3759   -2.3448    0.0000 O   0  0
   -2.8103    0.1345    0.0000 O   0  0
   -0.6621    1.3759    0.0000 C   0  0
    1.4966    0.1310    0.0000 C   0  0
    1.4862   -1.5310    0.0000 O   0  0
   -0.6621    2.2000    0.0000 C   0  0
    2.2138   -0.2897    0.0000 C   0  0
    1.4966    0.9586    0.0000 C   0  0
    0.0517    2.6138    0.0000 C   0  0
   -1.3759    2.6138    0.0000 C   0  0
    2.9345    0.1241    0.0000 C   0  0
    2.2172    1.3724    0.0000 C   0  0
    2.9345    0.9552    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 23 25  2  0
  7 12  1  0
  9 10  2  0
 24 25  1  0
M  END
> <Source_Id>
C10049

> <Synonyms>
Glepidotin A
 8-Prenylgalangin
 8-(3,3-DMA)galangin
 8-(3,3-Dimethylallyl)galangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glepidotin A

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccccc3)O)C

> <MMDid>
7045

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   -0.5310   -1.0310    0.0000 C   0  0
   -0.5345   -1.8517    0.0000 C   0  0
   -1.2379   -0.6241    0.0000 C   0  0
    0.1828   -0.6276    0.0000 O   0  0
    0.1759   -2.2690    0.0000 C   0  0
   -1.2379   -2.2655    0.0000 C   0  0
   -1.2448    0.2103    0.0000 O   0  0
   -1.9517   -1.0310    0.0000 C   0  0
    0.8931   -1.0379    0.0000 C   0  0
    0.8897   -1.8586    0.0000 C   0  0
    0.1724   -3.0897    0.0000 O   0  0
   -1.9517   -1.8517    0.0000 C   0  0
   -1.2379   -3.0862    0.0000 O   0  0
   -1.2655    1.2000    0.0000 C   0  0  1  0  0  0
   -2.6621   -0.6241    0.0000 O   0  0
    1.6069   -0.6310    0.0000 C   0  0
    1.6000   -2.2724    0.0000 O   0  0
   -0.5586    1.6103    0.0000 C   0  0  1  0  0  0
   -1.9759    1.6035    0.0000 O   0  0
    1.6069    0.1862    0.0000 C   0  0
    2.3138   -1.0448    0.0000 C   0  0
   -0.5621    2.4310    0.0000 C   0  0  1  0  0  0
    0.1552    1.2034    0.0000 O   0  0
   -1.9828    2.4241    0.0000 C   0  0  2  0  0  0
    2.3207    0.5966    0.0000 C   0  0
    3.0241   -0.6414    0.0000 C   0  0
   -1.2724    2.8414    0.0000 C   0  0  2  0  0  0
    0.1483    2.8483    0.0000 O   0  0
   -2.6966    2.8310    0.0000 C   0  0
    3.0276    0.1793    0.0000 C   0  0
    2.3241    1.4172    0.0000 O   0  0
   -1.2793    3.6621    0.0000 O   0  0
    3.7414    0.5897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
 14  7  1  6
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 14 19  1  0
 16 20  1  0
 16 21  2  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  1  1
 24 29  1  1
 25 30  1  0
 25 31  1  0
 27 32  1  6
 30 33  1  0
  8 12  1  0
  9 10  2  0
 24 27  1  0
 26 30  2  0
M  END
> <Source_Id>
C10050

> <Synonyms>
Gossypetin 8-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gossypetin 8-rhamnoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7046

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   -0.4828   -1.1035    0.0000 C   0  0
   -0.4862   -1.9241    0.0000 C   0  0
   -1.1897   -0.6966    0.0000 C   0  0
    0.2310   -0.6966    0.0000 O   0  0
    0.2241   -2.3414    0.0000 C   0  0
   -1.1897   -2.3379    0.0000 C   0  0
   -1.1966    0.1379    0.0000 O   0  0
   -1.9000   -1.1035    0.0000 C   0  0
    0.9448   -1.1103    0.0000 C   0  0
    0.9379   -1.9310    0.0000 C   0  0
    0.2207   -3.1621    0.0000 O   0  0
   -1.9000   -1.9241    0.0000 C   0  0
   -1.1862   -3.1586    0.0000 O   0  0
   -1.1931    1.1310    0.0000 C   0  0  2  0  0  0
   -2.6103   -0.6931    0.0000 O   0  0
    1.6552   -0.7034    0.0000 C   0  0
    1.6483   -2.3448    0.0000 O   0  0
   -0.4862    1.5345    0.0000 O   0  0
   -1.9035    1.5379    0.0000 C   0  0  1  0  0  0
    1.6552    0.1138    0.0000 C   0  0
    2.3621   -1.1172    0.0000 C   0  0
   -0.4828    2.3586    0.0000 C   0  0  1  0  0  0
   -1.9035    2.3586    0.0000 C   0  0  2  0  0  0
   -2.6138    1.1310    0.0000 O   0  0
    2.3690    0.5241    0.0000 C   0  0
    3.0724   -0.7138    0.0000 C   0  0
   -1.1931    2.7724    0.0000 C   0  0  2  0  0  0
    0.2276    2.7690    0.0000 C   0  0
   -2.6138    2.7690    0.0000 O   0  0
    3.0759    0.1069    0.0000 C   0  0
    2.3724    1.3448    0.0000 O   0  0
   -1.1931    3.5931    0.0000 O   0  0
    0.9414    2.3552    0.0000 O   0  0
    3.7897    0.5172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
 14  7  1  1
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 14 19  1  0
 16 20  1  0
 16 21  2  0
 18 22  1  0
 19 23  1  0
 19 24  1  6
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  1
 25 30  1  0
 25 31  1  0
 27 32  1  6
 28 33  1  0
 30 34  1  0
  8 12  1  0
  9 10  2  0
 23 27  1  0
 26 30  2  0
M  END
> <Source_Id>
C10051

> <Synonyms>
Gossypin
 Gossypetin 8-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gossypin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7047

> <Molecular_Formula>
C21H20O13

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.090395

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.6103   -0.3069    0.0000 C   0  0
   -0.6069    0.5241    0.0000 C   0  0
    0.1069   -0.7207    0.0000 C   0  0
   -1.3241   -0.7172    0.0000 C   0  0
    0.1138    0.9379    0.0000 O   0  0
   -1.3241    0.9414    0.0000 C   0  0
    0.8172   -0.3103    0.0000 C   0  0
    0.1034   -1.5517    0.0000 O   0  0
   -2.0448   -0.3069    0.0000 C   0  0
   -1.3207   -1.5483    0.0000 O   0  0
    0.8276    0.5172    0.0000 C   0  0
   -2.0448    0.5241    0.0000 C   0  0
    1.5310   -0.7276    0.0000 C   0  0
    1.5483    0.9276    0.0000 C   0  0
   -2.7621    0.9414    0.0000 O   0  0
    2.2517   -0.3241    0.0000 C   0  0
    2.2586    0.5034    0.0000 C   0  0
   -3.4793    0.5241    0.0000 C   0  0
    2.9690   -0.7414    0.0000 O   0  0
    2.9828    0.9138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
  7 11  2  0
  9 12  1  0
 16 17  1  0
M  END
> <Source_Id>
C10052

> <Synonyms>
Athyriol
 3-Methoxy-1,6,7-trihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Athyriol

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc(O)c(O)cc3Oc2c1

> <MMDid>
7048

> <Molecular_Formula>
C14H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.04774

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.4655    0.5241    0.0000 C   0  0
   -0.4690   -0.3034    0.0000 C   0  0
    0.2552    0.9345    0.0000 O   0  0
   -1.1828    0.9379    0.0000 C   0  0
    0.2483   -0.7241    0.0000 C   0  0
   -1.1828   -0.7207    0.0000 C   0  0
    0.9724    0.5172    0.0000 C   0  0
   -1.8966    0.5241    0.0000 C   0  0
    0.9655   -0.3103    0.0000 C   0  0
    0.2448   -1.5552    0.0000 O   0  0
   -1.8966   -0.3034    0.0000 C   0  0
   -1.1793   -1.5517    0.0000 O   0  0
    1.6931    0.9241    0.0000 C   0  0
   -2.6172    0.9379    0.0000 O   0  0
    1.6759   -0.7310    0.0000 C   0  0
    2.4035    0.5069    0.0000 C   0  0
    1.7000    1.7517    0.0000 O   0  0
   -3.3345    0.5241    0.0000 C   0  0
    2.3966   -0.3207    0.0000 C   0  0
    1.6690   -1.5586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
  7  9  2  0
  8 11  1  0
 16 19  1  0
M  END
> <Source_Id>
C10053

> <Synonyms>
Bellidifolin
 3-Methoxy-1,5,8-trihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bellidifolin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1

> <MMDid>
7049

> <Molecular_Formula>
C14H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.04774

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.2000   -0.5241    0.0000 C   0  0
   -0.1897    0.3034    0.0000 C   0  0
   -0.9138   -0.9379    0.0000 C   0  0
    0.5138   -0.9448    0.0000 C   0  0
   -0.9069    0.7207    0.0000 O   0  0
    0.5310    0.7069    0.0000 C   0  0
   -1.6310   -0.5207    0.0000 C   0  0
   -0.9172   -1.7690    0.0000 O   0  0
    1.2345   -0.5379    0.0000 C   0  0
   -1.6276    0.3103    0.0000 C   0  0
    1.2414    0.2897    0.0000 C   0  0
    0.5379    1.5379    0.0000 O   0  0
   -2.3448   -0.9345    0.0000 C   0  0
   -2.3448    0.7207    0.0000 C   0  0
    1.9517    0.7069    0.0000 C   0  0
   -3.0655   -0.5207    0.0000 C   0  0
   -2.3414   -1.7655    0.0000 O   0  0
   -3.0655    0.3103    0.0000 C   0  0
    2.6690    0.2966    0.0000 C   0  0
    3.3862    0.7103    0.0000 C   0  0
    4.1034    0.3000    0.0000 C   0  0
    3.3828    1.5379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
  7 10  2  0
  9 11  1  0
 16 18  1  0
M  END
> <Source_Id>
C10054

> <Synonyms>
Calophyllin B
 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calophyllin B

> <Canonical_Smiles>
CC(=CCc1ccc2C(=O)c3c(O)cccc3Oc2c1O)C

> <MMDid>
7050

> <Molecular_Formula>
C18H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.10486

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    0.1621    0.0345    0.0000 C   0  0
    0.8828    0.4414    0.0000 C   0  0
    0.1552   -0.7931    0.0000 C   0  0
   -0.5552    0.4517    0.0000 O   0  0
    1.5897    0.0207    0.0000 C   0  0
    0.8931    1.2655    0.0000 O   0  0
   -0.5621   -1.2069    0.0000 C   0  0
    0.8655   -1.2138    0.0000 C   0  0
   -1.2724    0.0414    0.0000 C   0  0
    1.5862   -0.8034    0.0000 C   0  0
    2.3103    0.4207    0.0000 C   0  0
    1.6138    1.6690    0.0000 C   0  0
   -1.2759   -0.7862    0.0000 C   0  0
   -0.5655   -2.0379    0.0000 O   0  0
   -1.9862    0.4552    0.0000 C   0  0
    2.3207    1.2448    0.0000 C   0  0
    1.1966    2.3931    0.0000 C   0  0
    2.0241    2.3931    0.0000 C   0  0
   -1.9862   -1.2034    0.0000 C   0  0
   -2.7069    0.0414    0.0000 C   0  0
   -2.7069   -0.7862    0.0000 C   0  0
   -1.9862   -2.0345    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  2  0
 19 21  2  0
 19 22  1  0
  8 10  2  0
  9 13  2  0
 12 16  1  0
 20 21  1  0
M  END
> <Source_Id>
C10055

> <Synonyms>
Dehydrocycloguanandin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrocycloguanandin

> <Canonical_Smiles>
CC1(C)Oc2c(C=C1)ccc3C(=O)c4c(O)cccc4Oc23

> <MMDid>
7051

> <Molecular_Formula>
C18H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.08921

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.6379    0.5517    0.0000 C   0  0
   -0.6414   -0.2759    0.0000 C   0  0
    0.0828    0.9621    0.0000 O   0  0
   -1.3552    0.9655    0.0000 C   0  0
    0.0759   -0.6966    0.0000 C   0  0
   -1.3552   -0.6931    0.0000 C   0  0
    0.7966    0.5448    0.0000 C   0  0
   -2.0759    0.5517    0.0000 C   0  0
    0.7897   -0.2828    0.0000 C   0  0
    0.0724   -1.5276    0.0000 O   0  0
   -2.0759   -0.2759    0.0000 C   0  0
   -1.3517   -1.5241    0.0000 O   0  0
    1.5138    0.9517    0.0000 C   0  0
   -2.7931    0.9655    0.0000 O   0  0
    1.5000   -0.7034    0.0000 C   0  0
    2.2276    0.5345    0.0000 C   0  0
    1.5207    1.7793    0.0000 O   0  0
    2.2207   -0.2931    0.0000 C   0  0
    1.4931   -1.5310    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  2  0
 15 19  1  0
  7  9  2  0
  8 11  1  0
 16 18  1  0
M  END
> <Source_Id>
C10056
CPD-6885

> <Synonyms>
Demethylbellidifolin
 1,3,5,8-Tetrahydroxyxanthone
1,3,5,8-tetrahydroxyxanthone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Demethylbellidifolin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1

> <MMDid>
7052

> <Molecular_Formula>
C13H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.03209

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    2.1793    0.6552    0.0000 C   0  0
    2.1828    1.4379    0.0000 C   0  0
    1.5069    0.2655    0.0000 C   0  0
    2.8517    0.2621    0.0000 C   0  0
    2.8586    1.8241    0.0000 O   0  0
    1.5069    1.8276    0.0000 C   0  0
    0.8310    0.6552    0.0000 C   0  0
    1.5103   -0.5138    0.0000 O   0  0
    3.5276    0.6517    0.0000 C   0  0
    2.8483   -0.5172    0.0000 O   0  0
    3.5310    1.4310    0.0000 C   0  0
    0.8310    1.4379    0.0000 C   0  0
    0.1552    0.2621    0.0000 O   0  0
    4.2103    1.8172    0.0000 C   0  0
    0.1552    1.8276    0.0000 O   0  0
   -0.6310   -0.1552    0.0000 C   0  0
    4.8828    1.4241    0.0000 C   0  0
    4.2103    2.5966    0.0000 C   0  0
   -0.6345   -0.9345    0.0000 C   0  0
   -1.3035    0.2379    0.0000 C   0  0
    5.5586    1.8103    0.0000 C   0  0
    4.8862    2.9828    0.0000 C   0  0
   -1.3103   -1.3241    0.0000 C   0  0
   -1.9828   -0.1483    0.0000 C   0  0
    5.5621    2.5897    0.0000 C   0  0
   -1.9828   -0.9276    0.0000 C   0  0
    6.2379    2.9759    0.0000 O   0  0
   -2.6621   -1.3138    0.0000 C   0  0
   -3.3345   -0.9207    0.0000 O   0  0
   -2.6621   -2.0966    0.0000 C   0  0
   -4.0103   -1.3103    0.0000 C   0  0
   -3.3414   -2.4828    0.0000 C   0  0
   -4.0138   -2.0897    0.0000 C   0  0
   -4.6862   -0.9207    0.0000 C   0  0
   -3.3448   -3.2621    0.0000 O   0  0
   -4.6862   -2.4793    0.0000 C   0  0
   -5.3621   -1.3103    0.0000 C   0  0
   -5.3621   -2.0897    0.0000 C   0  0
   -4.6828   -3.2586    0.0000 O   0  0
   -6.0379   -0.9172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  2  0
 21 25  2  0
 23 26  2  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 33 36  1  0
 34 37  2  0
 36 38  2  0
 36 39  1  0
 37 40  1  0
  7 12  1  0
  9 11  2  0
 22 25  1  0
 24 26  1  0
 32 33  1  0
 37 38  1  0
M  END
> <Source_Id>
C10057

> <Synonyms>
Hinokiflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hinokiflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)c(Oc4ccc(cc4)C5=CC(=O)c6c(O)cc(O)cc6O5)c(O)cc3O2

> <MMDid>
7053

> <Molecular_Formula>
C30H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.09

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.6586   -0.6724    0.0000 C   0  0
   -0.6552    0.1552    0.0000 C   0  0
   -1.3690   -1.0862    0.0000 C   0  0
    0.0586   -1.0897    0.0000 C   0  0
    0.0655    0.5690    0.0000 O   0  0
   -1.3690    0.5724    0.0000 C   0  0
   -2.0897   -0.6724    0.0000 C   0  0
   -1.3690   -1.9172    0.0000 O   0  0
    0.7793   -0.6793    0.0000 C   0  0
    0.0552   -1.9172    0.0000 O   0  0
    0.7828    0.1483    0.0000 C   0  0
   -2.0897    0.1552    0.0000 C   0  0
   -2.8034   -1.0862    0.0000 O   0  0
    1.5035    0.5621    0.0000 C   0  0
   -2.8034    0.5724    0.0000 O   0  0
   -3.5241   -0.6759    0.0000 C   0  0
    2.2172    0.1414    0.0000 C   0  0
    1.5069    1.3897    0.0000 C   0  0
    2.9345    0.5552    0.0000 C   0  0
    2.2241    1.8000    0.0000 C   0  0
    2.9379    1.3828    0.0000 C   0  0
    3.6586    1.7931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  7 12  1  0
  9 11  2  0
 20 21  1  0
M  END
> <Source_Id>
C10058

> <Synonyms>
Hispidulin
 Dinatin
 Scutellarein 6-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hispidulin

> <Canonical_Smiles>
COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3

> <MMDid>
7054

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    0.2172   -0.3690    0.0000 C   0  0
    0.2241    0.4552    0.0000 C   0  0
    0.9310   -0.7931    0.0000 C   0  0
   -0.5000   -0.7862    0.0000 C   0  0
   -0.4931    0.8724    0.0000 C   0  0
    0.9448    0.8621    0.0000 O   0  0
    1.6414   -0.3828    0.0000 C   0  0
    0.9241   -1.6207    0.0000 O   0  0
   -1.2172   -0.3655    0.0000 C   0  0
   -0.5000   -1.6138    0.0000 O   0  0
   -1.2138    0.4621    0.0000 C   0  0
    1.6552    0.4448    0.0000 C   0  0
    2.3517   -0.8103    0.0000 C   0  0
   -1.9276   -0.7828    0.0000 C   0  0
   -1.9276    0.8759    0.0000 O   0  0
    2.3759    0.8448    0.0000 C   0  0
    3.0759   -0.4034    0.0000 C   0  0
   -2.6483   -0.3655    0.0000 C   0  0
   -2.6483    0.4621    0.0000 C   0  0
    3.0862    0.4241    0.0000 C   0  0
    2.3897    1.6724    0.0000 O   0  0
   -3.3690    0.0517    0.0000 C   0  0
   -3.3690    0.8759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 19 23  1  0
  7 12  2  0
  9 11  1  0
 17 20  1  0
 18 19  1  0
M  END
> <Source_Id>
C10059

> <Synonyms>
6-Deoxyjacareubin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxyjacareubin

> <Canonical_Smiles>
CC1(C)Oc2cc3Oc4c(O)cccc4C(=O)c3c(O)c2C=C1

> <MMDid>
7055

> <Molecular_Formula>
C18H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.084125

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.6517   -0.5276    0.0000 C   0  0
   -0.6483    0.3000    0.0000 C   0  0
    0.0655   -0.9448    0.0000 C   0  0
   -1.3655   -0.9414    0.0000 C   0  0
    0.0724    0.7138    0.0000 O   0  0
   -1.3655    0.7172    0.0000 C   0  0
    0.7793   -0.5310    0.0000 C   0  0
    0.0655   -1.7724    0.0000 O   0  0
   -2.0828   -0.5276    0.0000 C   0  0
   -1.3621   -1.7690    0.0000 O   0  0
    0.7862    0.2966    0.0000 C   0  0
   -2.0828    0.3000    0.0000 C   0  0
    1.4897   -0.9483    0.0000 C   0  0
    1.5069    0.7034    0.0000 C   0  0
   -2.8034    0.7172    0.0000 O   0  0
    2.2103   -0.5448    0.0000 C   0  0
    2.2172    0.2828    0.0000 C   0  0
    1.5138    1.5345    0.0000 O   0  0
   -3.5207    0.3034    0.0000 C   0  0
    2.9414    0.6931    0.0000 O   0  0
    2.2345    1.9379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
  7 11  2  0
  9 12  1  0
 16 17  1  0
M  END
> <Source_Id>
C10060

> <Synonyms>
3,5-Dimethoxy-1,6-dihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dimethoxy-1,6-dihydroxyxanthone

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3ccc(O)c(OC)c3Oc2c1

> <MMDid>
7056

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   -0.8000    0.6621    0.0000 C   0  0
   -0.8034   -0.1655    0.0000 C   0  0
   -0.0793    1.0759    0.0000 O   0  0
   -1.5138    1.0793    0.0000 C   0  0
   -0.0897   -0.5828    0.0000 C   0  0
   -1.5138   -0.5793    0.0000 C   0  0
    0.6345    0.6586    0.0000 C   0  0
   -2.2345    0.6621    0.0000 C   0  0
    0.6276   -0.1690    0.0000 C   0  0
   -0.0897   -1.4103    0.0000 O   0  0
   -2.2345   -0.1655    0.0000 C   0  0
   -1.5103   -1.4069    0.0000 O   0  0
    1.3552    1.0655    0.0000 C   0  0
    1.3414   -0.5862    0.0000 C   0  0
    2.0690    0.6448    0.0000 C   0  0
    2.0621   -0.1828    0.0000 C   0  0
    2.7759   -0.6000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
  7  9  2  0
  8 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C10061

> <Synonyms>
Euxanthone
 1,7-Dihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Euxanthone

> <Canonical_Smiles>
Oc1ccc2Oc3cccc(O)c3C(=O)c2c1

> <MMDid>
7057

> <Molecular_Formula>
C13H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.04226

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
    6.9000  -10.5417    0.0000 O   0  0
    7.6061  -10.1333    0.0000 C   0  0
    8.3164  -10.5417    0.0000 C   0  0
    9.0226  -10.1333    0.0000 C   0  0
    8.3164  -11.3583    0.0000 C   0  0
    7.6061   -9.3167    0.0000 O   0  0
    7.6895  -11.9292    0.0000 C   0  0
    6.9458  -11.9250    0.0000 C   0  0
    6.1605  -12.4957    0.0000 C   0  0  1  0  0  0
    6.1536  -13.3267    0.0000 C   0  0
    6.9570  -12.7053    0.0000 C   0  0
    5.4536  -12.0819    0.0000 O   0  0
    7.7310  -12.5046    0.0000 C   0  0
    6.5777  -11.1029    0.0000 O   0  0
    5.4398  -13.7371    0.0000 C   0  0
    6.8633  -13.7509    0.0000 C   0  0
    6.2857  -11.7651    0.0000 C   0  0
    6.7805  -13.1191    0.0000 C   0  0
    4.7288  -12.4888    0.0000 C   0  0
    7.5874  -13.3405    0.0000 C   0  0  2  0  0  0
    8.4747  -12.5059    0.0000 O   0  0
    4.7219  -13.3129    0.0000 C   0  0
    5.4329  -14.5647    0.0000 O   0  0
    5.6642  -11.3089    0.0000 C   0  0
    7.1154  -11.4311    0.0000 C   0  0
    4.0115  -12.0716    0.0000 C   0  0
    4.0046  -13.7302    0.0000 C   0  0
    3.2949  -12.4819    0.0000 C   0  0
    4.0046  -11.2405    0.0000 C   0  0
    3.2915  -13.3095    0.0000 C   0  0
    4.0012  -14.5612    0.0000 O   0  0
    2.5777  -12.0681    0.0000 O   0  0
    3.2949  -10.8267    0.0000 C   0  0
    2.5777  -13.7267    0.0000 C   0  0
    1.8564  -12.4819    0.0000 C   0  0  1  0  0  0
    3.2949  -10.0026    0.0000 C   0  0
    1.8564  -13.3095    0.0000 C   0  0
    1.1391  -12.0681    0.0000 C   0  0
    1.1357  -12.8922    0.0000 C   0  0
    2.5742   -9.5888    0.0000 C   0  0
    4.0046   -9.5888    0.0000 C   0  0
    0.4225  -12.4784    0.0000 C   0  0
   -0.2913  -12.0647    0.0000 C   0  0
   -1.0161  -12.4784    0.0000 C   0  0
   -1.7250  -12.0647    0.0000 C   0  0
   -1.0161  -13.3060    0.0000 C   0  0
  3  4  1  0
  8  7  1  0
  3  5  2  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  5  7  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  1
  9 12  1  0
  8 13  1  0
  8 14  1  0
 10 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 20 13  1  6
 13 21  2  0
 15 22  1  0
 15 23  2  0
 17 24  1  0
 17 25  1  0
 19 26  1  0
 22 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 32 35  1  0
 33 36  2  0
 34 37  2  0
 35 38  1  1
 35 39  1  6
 36 40  1  0
 36 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 14 17  1  0
 16 20  1  0
 20 18  1  1
 19 22  2  0
 28 30  1  0
 35 37  1  0
M  END
> <Source_Id>
C10062

> <Synonyms>
Gambogic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gambogic acid

> <Canonical_Smiles>
CC(=CCC[C@@]1(C)Oc2c(CC=C(C)C)c3O[C@@]45C6C[C@@H](C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(C\C=C(\C)/C(=O)O)OC6(C)C)C

> <MMDid>
7058

> <Molecular_Formula>
C38H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.30362

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    0.1690   -0.6379    0.0000 C   0  0
    0.1724    0.1897    0.0000 C   0  0
    0.8862   -1.0586    0.0000 C   0  0
   -0.5448   -1.0552    0.0000 C   0  0
   -0.5448    0.6034    0.0000 C   0  0
    0.8931    0.6000    0.0000 O   0  0
    1.6035   -0.6414    0.0000 C   0  0
    0.8828   -1.8862    0.0000 O   0  0
   -1.2655   -0.6379    0.0000 C   0  0
   -0.5414   -1.8828    0.0000 O   0  0
   -1.2655    0.1897    0.0000 C   0  0
   -0.5414    1.4310    0.0000 C   0  0
    1.6103    0.1862    0.0000 C   0  0
    2.3138   -1.0655    0.0000 C   0  0
   -1.9759   -1.0552    0.0000 C   0  0
   -1.9793    0.6034    0.0000 O   0  0
    0.1759    1.8483    0.0000 C   0  0
    2.3310    0.5897    0.0000 C   0  0
    3.0345   -0.6552    0.0000 C   0  0
    2.3069   -1.8931    0.0000 O   0  0
   -2.6931   -0.6379    0.0000 C   0  0
    0.1759    2.6759    0.0000 C   0  0
    3.0448    0.1724    0.0000 C   0  0
    2.3379    1.4172    0.0000 O   0  0
   -3.4103   -1.0552    0.0000 C   0  0
    0.8966    3.0897    0.0000 C   0  0
   -0.5414    3.0897    0.0000 C   0  0
   -4.1276   -0.6379    0.0000 C   0  0
   -3.4103   -1.8828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 15 21  1  0
 17 22  2  0
 18 23  2  0
 18 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 25 28  1  0
 25 29  1  0
  7 13  2  0
  9 11  1  0
 19 23  1  0
M  END
> <Source_Id>
C10063

> <Synonyms>
Gartanin
 1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gartanin

> <Canonical_Smiles>
CC(=CCc1c(O)c(CC=C(C)C)c2Oc3c(O)ccc(O)c3C(=O)c2c1O)C

> <MMDid>
7059

> <Molecular_Formula>
C23H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.15729

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.7862   -0.0931    0.0000 C   0  0
   -0.7828    0.7379    0.0000 C   0  0
   -0.0724   -0.5069    0.0000 C   0  0
   -1.5000   -0.5069    0.0000 C   0  0
   -0.0655    1.1483    0.0000 O   0  0
   -1.5000    1.1517    0.0000 C   0  0
    0.6448   -0.0966    0.0000 C   0  0
   -0.0759   -1.3379    0.0000 O   0  0
   -2.2172   -0.0931    0.0000 C   0  0
   -1.4966   -1.3345    0.0000 O   0  0
    0.6517    0.7310    0.0000 C   0  0
   -2.2172    0.7379    0.0000 C   0  0
    1.3552   -0.5138    0.0000 C   0  0
   -2.9379   -0.5069    0.0000 O   0  0
   -2.2138   -1.7517    0.0000 C   0  0
    1.3724    1.1379    0.0000 C   0  0
    2.0759   -0.1103    0.0000 C   0  0
    1.3483   -1.3448    0.0000 O   0  0
    2.0862    0.7172    0.0000 C   0  0
    2.8069    1.1276    0.0000 O   0  0
    3.5207    0.7034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  2  0
 13 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
  7 11  2  0
  9 12  1  0
 17 19  1  0
M  END
> <Source_Id>
C10064

> <Synonyms>
Gentiacaulein
 2,8-Dihydroxy-1,6-dimethoxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentiacaulein

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(OC)c(O)ccc3Oc2c1

> <MMDid>
7060

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.6345    0.6034    0.0000 C   0  0
   -0.6379   -0.2276    0.0000 C   0  0
    0.0828    1.0172    0.0000 O   0  0
   -1.3517    1.0207    0.0000 C   0  0
    0.0759   -0.6414    0.0000 C   0  0
   -1.3517   -0.6379    0.0000 C   0  0
    0.8000    0.5966    0.0000 C   0  0
   -2.0724    0.6034    0.0000 C   0  0
    0.7931   -0.2310    0.0000 C   0  0
    0.0759   -1.4690    0.0000 O   0  0
   -2.0724   -0.2276    0.0000 C   0  0
   -1.3517   -1.4690    0.0000 O   0  0
    1.5207    1.0069    0.0000 C   0  0
   -2.7862    1.0207    0.0000 O   0  0
    1.5069   -0.6483    0.0000 C   0  0
    2.2345    0.5828    0.0000 C   0  0
    2.2276   -0.2414    0.0000 C   0  0
    2.9379   -0.6621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 15 17  2  0
 17 18  1  0
  7  9  2  0
  8 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10065
CPD-6883

> <Synonyms>
Gentisein
 1,3,7-Trihydroxyxanthone
1,3,7-trihydroxyxanthone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Gentisein

> <Canonical_Smiles>
Oc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1

> <MMDid>
7061

> <Molecular_Formula>
C13H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.037175

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.4517   -0.2586    0.0000 C   0  0
   -0.4483    0.5724    0.0000 C   0  0
    0.2621   -0.6724    0.0000 C   0  0
   -1.1655   -0.6690    0.0000 C   0  0
    0.2690    0.9862    0.0000 O   0  0
   -1.1655    0.9897    0.0000 C   0  0
    0.9759   -0.2621    0.0000 C   0  0
    0.2621   -1.5035    0.0000 O   0  0
   -1.8862   -0.2586    0.0000 C   0  0
   -1.1655   -1.5000    0.0000 O   0  0
    0.9828    0.5655    0.0000 C   0  0
   -1.8862    0.5724    0.0000 C   0  0
    1.6897   -0.6793    0.0000 C   0  0
    1.7035    0.9759    0.0000 C   0  0
   -2.6034    0.9897    0.0000 O   0  0
    2.4103   -0.2759    0.0000 C   0  0
    2.4172    0.5517    0.0000 C   0  0
   -3.3241    0.5724    0.0000 C   0  0
    3.1241   -0.6931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
  7 11  2  0
  9 12  1  0
 16 17  1  0
M  END
> <Source_Id>
C10066

> <Synonyms>
Gentisin
 1,7-Dihydroxy-3-methoxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentisin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cc(O)ccc3Oc2c1

> <MMDid>
7062

> <Molecular_Formula>
C14H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.052825

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   17.0417  -13.6607    0.0000 C   0  0
   17.0451  -12.8331    0.0000 C   0  0
   16.3314  -14.0745    0.0000 C   0  0
   17.7589  -14.0779    0.0000 C   0  0
   17.7658  -12.4193    0.0000 O   0  0
   16.3314  -12.4158    0.0000 C   0  0
   15.6107  -13.6607    0.0000 C   0  0
   16.3314  -14.9020    0.0000 O   0  0
   18.4762  -13.6641    0.0000 C   0  0
   17.7589  -14.9055    0.0000 O   0  0
   18.4831  -12.8365    0.0000 C   0  0
   15.6107  -12.8331    0.0000 C   0  0
   14.8900  -14.0745    0.0000 C   0  0  2  0  0  0
   19.1831  -14.0814    0.0000 C   0  0
   19.2003  -12.4296    0.0000 C   0  0
   14.8900  -12.4158    0.0000 O   0  0
   14.1693  -13.6607    0.0000 O   0  0
   14.8900  -14.9055    0.0000 C   0  0  1  0  0  0
   19.9038  -13.6779    0.0000 C   0  0
   19.9141  -12.8503    0.0000 C   0  0
   19.2072  -11.5986    0.0000 O   0  0
   13.4520  -14.0745    0.0000 C   0  0  1  0  0  0
   14.1693  -15.3227    0.0000 C   0  0  2  0  0  0
   15.6107  -15.3193    0.0000 O   0  0
   20.6348  -12.4400    0.0000 O   0  0
   19.9279  -11.1917    0.0000 C   0  0
   13.4520  -14.9055    0.0000 C   0  0  2  0  0  0
   12.7348  -13.6641    0.0000 C   0  0
   14.1727  -16.1538    0.0000 O   0  0
   12.7348  -15.3227    0.0000 O   0  0
   12.0141  -14.0779    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
 13  7  1  1
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  1  1
 23 29  1  1
 27 30  1  6
 28 31  1  0
  7 12  1  0
  9 11  2  0
 19 20  1  0
 23 27  1  0
M  END
> <Source_Id>
C10067

> <Synonyms>
Irisxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irisxanthone

> <Canonical_Smiles>
COc1c(O)ccc2C(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3Oc12

> <MMDid>
7063

> <Molecular_Formula>
C20H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.100565

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.8793   -0.6552    0.0000 C   0  0
   -0.8793    0.1724    0.0000 C   0  0
   -0.1690   -1.0724    0.0000 C   0  0
   -1.5966   -1.0655    0.0000 C   0  0
   -0.1621    0.5828    0.0000 O   0  0
   -1.5966    0.5862    0.0000 C   0  0
    0.5552   -0.6621    0.0000 C   0  0
   -0.1724   -1.9000    0.0000 O   0  0
   -2.3138   -0.6586    0.0000 C   0  0
   -1.5966   -1.8966    0.0000 O   0  0
    0.5552    0.1690    0.0000 C   0  0
   -2.3172    0.1724    0.0000 C   0  0
    1.2655   -1.0759    0.0000 O   0  0
   -3.0276   -1.0759    0.0000 O   0  0
    1.2724    0.5828    0.0000 C   0  0
   -3.0310    0.5828    0.0000 O   0  0
    1.2724    1.4069    0.0000 C   0  0
    1.9862    0.1655    0.0000 C   0  0
    1.9862    1.8241    0.0000 C   0  0
    2.7069    0.5828    0.0000 C   0  0
    2.7069    1.4069    0.0000 C   0  0
    3.4241    1.8276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
  7 11  2  0
  9 12  1  0
 20 21  2  0
M  END
> <Source_Id>
C10068

> <Synonyms>
6-Hydroxykaempferol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxykaempferol

> <Canonical_Smiles>
OC1=C(Oc2cc(O)c(O)c(O)c2C1=O)c3ccc(O)cc3

> <MMDid>
7064

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.9655    0.5241    0.0000 C   0  0
   -0.9690   -0.3034    0.0000 C   0  0
   -0.2483    0.9379    0.0000 O   0  0
   -1.6828    0.9414    0.0000 C   0  0
   -0.2552   -0.7207    0.0000 C   0  0
   -1.6828   -0.7172    0.0000 C   0  0
    0.4690    0.5172    0.0000 C   0  0
   -2.4000    0.5241    0.0000 C   0  0
    0.4621   -0.3069    0.0000 C   0  0
   -0.2586   -1.5483    0.0000 O   0  0
   -2.4000   -0.3034    0.0000 C   0  0
   -1.6793   -1.5448    0.0000 O   0  0
    1.1897    0.9276    0.0000 C   0  0
   -3.1207    0.9414    0.0000 O   0  0
    1.1724   -0.7276    0.0000 C   0  0
    1.9000    0.5069    0.0000 C   0  0
    1.8931   -0.3207    0.0000 C   0  0
    2.6241    0.9172    0.0000 O   0  0
    2.6103   -0.7414    0.0000 O   0  0
    3.3379    0.4931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  7  9  2  0
  8 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10069

> <Synonyms>
Isoathyriol
 6-Methoxy-1,3,7-trihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoathyriol

> <Canonical_Smiles>
COc1cc2Oc3cc(O)cc(O)c3C(=O)c2cc1O

> <MMDid>
7065

> <Molecular_Formula>
C14H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.04774

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.8276    0.6172    0.0000 C   0  0
   -0.8310   -0.2138    0.0000 C   0  0
   -0.1103    1.0310    0.0000 O   0  0
   -1.5414    1.0345    0.0000 C   0  0
   -0.1172   -0.6276    0.0000 C   0  0
   -1.5414   -0.6241    0.0000 C   0  0
    0.6069    0.6103    0.0000 C   0  0
   -2.2621    0.6172    0.0000 C   0  0
    0.6000   -0.2172    0.0000 C   0  0
   -0.1172   -1.4586    0.0000 O   0  0
   -2.2621   -0.2138    0.0000 C   0  0
   -1.5414   -1.4552    0.0000 O   0  0
    1.3276    1.0207    0.0000 C   0  0
   -2.9828    1.0345    0.0000 O   0  0
    1.3138   -0.6345    0.0000 C   0  0
    2.0414    0.5966    0.0000 C   0  0
    2.0310   -0.2276    0.0000 C   0  0
    2.7483   -0.6483    0.0000 O   0  0
    3.4690   -0.2414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
  7  9  2  0
  8 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10070

> <Synonyms>
Isogentisin
 1,3-Dihydroxy--7-methoxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isogentisin

> <Canonical_Smiles>
COc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1

> <MMDid>
7066

> <Molecular_Formula>
C14H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.052825

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.8034    0.4655    0.0000 C   0  0
   -1.5138    0.0517    0.0000 C   0  0
   -0.8000    1.2931    0.0000 C   0  0
   -0.0897    0.0483    0.0000 C   0  0
   -2.2345    0.4655    0.0000 C   0  0
   -1.5138   -0.7793    0.0000 O   0  0
   -0.0828    1.7069    0.0000 O   0  0
   -1.5138    1.7103    0.0000 C   0  0
    0.6276    0.4621    0.0000 C   0  0
   -0.0931   -0.7793    0.0000 O   0  0
   -2.2345    1.2931    0.0000 C   0  0
   -2.9552    0.0517    0.0000 C   0  0
   -2.2345   -1.1966    0.0000 C   0  0
    0.6345    1.2897    0.0000 C   0  0
    1.3379    0.0414    0.0000 C   0  0
   -2.9552    1.7103    0.0000 O   0  0
   -2.9552   -0.7793    0.0000 C   0  0
   -2.8276   -1.7793    0.0000 C   0  0
   -1.8276   -1.9103    0.0000 C   0  0
    1.3552    1.6965    0.0000 C   0  0
    2.0586    0.4483    0.0000 C   0  0
    1.3310   -0.7862    0.0000 C   0  0
    2.0690    1.2759    0.0000 C   0  0
    2.7759    0.0276    0.0000 O   0  0
    2.0483   -1.2103    0.0000 C   0  0
    2.7897    1.6862    0.0000 O   0  0
    3.4966    0.4345    0.0000 C   0  0
    2.0379   -2.0379    0.0000 C   0  0
    2.7552   -2.4586    0.0000 C   0  0
    1.3172   -2.4448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 15 22  1  0
 20 23  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 28 29  1  0
 28 30  1  0
  8 11  2  0
  9 14  2  0
 13 17  1  0
 21 23  1  0
M  END
> <Source_Id>
C10071

> <Synonyms>
1-Isomangostin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Isomangostin

> <Canonical_Smiles>
COc1c(O)cc2Oc3cc(O)c4CCC(C)(C)Oc4c3C(=O)c2c1CC=C(C)C

> <MMDid>
7067

> <Molecular_Formula>
C24H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.17294

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.9138   -0.8276    0.0000 C   0  0
   -0.9103    0.0034    0.0000 C   0  0
   -0.2000   -1.2414    0.0000 C   0  0
   -1.6276   -1.2379    0.0000 C   0  0
   -0.1931    0.4138    0.0000 O   0  0
   -1.6276    0.4138    0.0000 C   0  0
    0.5207   -0.8310    0.0000 C   0  0
   -0.2034   -2.0724    0.0000 O   0  0
   -2.3448   -0.8310    0.0000 C   0  0
   -1.6276   -2.0655    0.0000 O   0  0
    0.5241   -0.0034    0.0000 C   0  0
   -2.3483    0.0034    0.0000 C   0  0
   -3.0621   -1.2448    0.0000 O   0  0
    1.2414    0.4138    0.0000 C   0  0
   -3.0655    0.4138    0.0000 O   0  0
    1.2414    1.2379    0.0000 C   0  0
    1.9552   -0.0034    0.0000 C   0  0
    1.9552    1.6552    0.0000 C   0  0
    2.6759    0.4138    0.0000 C   0  0
    2.6759    1.2379    0.0000 C   0  0
    1.9517    2.4793    0.0000 O   0  0
    3.3897    1.6552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
  7 11  2  0
  9 12  1  0
 19 20  2  0
M  END
> <Source_Id>
C10072

> <Synonyms>
6-Hydroxyluteolin
 5,6,7,3',4'-Pentahydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyluteolin

> <Canonical_Smiles>
Oc1ccc(cc1O)C2=CC(=O)c3c(O)c(O)c(O)cc3O2

> <MMDid>
7068

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   -0.6103    0.7724    0.0000 C   0  0
   -0.6138   -0.0517    0.0000 C   0  0
    0.1034    1.1828    0.0000 C   0  0
   -1.3241    1.1828    0.0000 O   0  0
   -1.3276   -0.4621    0.0000 C   0  0
    0.0931   -0.4690    0.0000 O   0  0
    0.1034    2.0035    0.0000 C   0  0
    0.8138    0.7724    0.0000 C   0  0
   -2.0345    0.7759    0.0000 C   0  0
   -2.0379   -0.0483    0.0000 C   0  0
   -1.3345   -1.2862    0.0000 O   0  0
    0.9655   -0.9517    0.0000 C   0  0  2  0  0  0
    0.8138    2.4207    0.0000 C   0  0
    1.5276    1.1828    0.0000 C   0  0
   -2.7483    1.1862    0.0000 C   0  0
   -2.7483   -0.4586    0.0000 C   0  0
    0.9690   -1.7724    0.0000 O   0  0
    1.6724   -0.5414    0.0000 C   0  0  1  0  0  0
    1.5276    2.0035    0.0000 C   0  0
    0.8103    3.2414    0.0000 O   0  0
   -3.4655    0.7759    0.0000 C   0  0
   -3.4621   -0.0517    0.0000 C   0  0
   -2.7483   -1.2828    0.0000 O   0  0
    1.6828   -2.1793    0.0000 C   0  0  1  0  0  0
    2.3862   -0.9448    0.0000 C   0  0  2  0  0  0
    1.6690    0.2828    0.0000 O   0  0
    2.2448    2.4207    0.0000 O   0  0
   -4.1828    1.1828    0.0000 O   0  0
    2.3897   -1.7655    0.0000 C   0  0  1  0  0  0
    1.6862   -3.0000    0.0000 C   0  0
    3.1000   -0.5345    0.0000 O   0  0
    3.1034   -2.1759    0.0000 O   0  0
    0.9759   -3.4138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  1
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 13 20  1  0
 15 21  2  0
 16 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  1  6
 19 27  1  0
 21 28  1  0
 24 29  1  0
 24 30  1  1
 25 31  1  1
 29 32  1  1
 30 33  1  0
  9 10  2  0
 14 19  2  0
 21 22  1  0
 25 29  1  0
M  END
> <Source_Id>
C10073

> <Synonyms>
Hyperin
 Quercetin 3-galactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hyperin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
7069

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    0.0552   -0.4103    0.0000 C   0  0
    0.0621    0.4207    0.0000 C   0  0
    0.7724   -0.8276    0.0000 C   0  0
   -0.6552   -0.8241    0.0000 C   0  0
   -0.6552    0.8345    0.0000 C   0  0
    0.7793    0.8310    0.0000 O   0  0
    1.4897   -0.4138    0.0000 C   0  0
    0.7724   -1.6586    0.0000 O   0  0
   -1.3759   -0.4103    0.0000 C   0  0
   -0.6552   -1.6552    0.0000 O   0  0
   -1.3759    0.4207    0.0000 C   0  0
    1.4966    0.4138    0.0000 C   0  0
    2.2034   -0.8345    0.0000 C   0  0
   -2.0931   -0.8241    0.0000 C   0  0
   -2.0931    0.8345    0.0000 O   0  0
    2.2172    0.8207    0.0000 C   0  0
    2.9241   -0.4241    0.0000 C   0  0
   -2.8103   -0.4103    0.0000 C   0  0
   -2.8103    0.4207    0.0000 C   0  0
    2.9310    0.4000    0.0000 C   0  0
    2.2241    1.6483    0.0000 O   0  0
   -3.5276    0.8345    0.0000 C   0  0
   -3.5310    0.0069    0.0000 C   0  0
    3.6483    0.8069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
  7 12  2  0
  9 11  1  0
 17 20  1  0
 18 19  1  0
M  END
> <Source_Id>
C10074

> <Synonyms>
Jacareubin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jacareubin

> <Canonical_Smiles>
CC1(C)Oc2cc3Oc4c(O)c(O)ccc4C(=O)c3c(O)c2C=C1

> <MMDid>
7070

> <Molecular_Formula>
C18H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.07904

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    3.3522  -11.6822    0.0000 C   0  0  2  0  0  0
    4.0703  -11.2704    0.0000 O   0  0
    4.0703  -10.4393    0.0000 C   0  0  1  0  0  0
    3.3505  -10.0237    0.0000 C   0  0  2  0  0  0
    2.6308  -10.4393    0.0000 C   0  0  1  0  0  0
    2.6308  -11.2704    0.0000 C   0  0  1  0  0  0
    3.3522  -12.5133    0.0000 C   0  0
    4.0694  -12.9305    0.0000 C   0  0
    4.0659  -13.7581    0.0000 C   0  0
    4.7832  -12.5167    0.0000 O   0  0
    2.6315  -12.9305    0.0000 C   0  0
    4.7763  -14.1753    0.0000 C   0  0
    3.3522  -14.1719    0.0000 C   0  0
    5.5004  -12.9339    0.0000 C   0  0
    2.6315  -13.7581    0.0000 C   0  0
    1.9142  -12.5133    0.0000 O   0  0
    5.4935  -13.7615    0.0000 C   0  0
    4.7763  -15.0029    0.0000 O   0  0
    3.3522  -14.9995    0.0000 O   0  0
    6.2211  -12.5270    0.0000 C   0  0
    6.2073  -14.1788    0.0000 C   0  0
    6.9349  -12.9477    0.0000 C   0  0
    6.9280  -13.7753    0.0000 C   0  0
    7.6418  -14.1926    0.0000 O   0  0
    1.9173  -11.6846    0.0000 O   0  0
    1.9163  -10.0268    0.0000 O   0  0
    3.3505   -9.1987    0.0000 O   0  0
    4.7848  -10.0268    0.0000 C   0  0
    4.7848   -9.2018    0.0000 O   0  0
  1  7  1  1
  1  2  1  0
  8  7  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 17 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 13 15  2  0
 14 17  2  0
 22 23  1  0
  2  3  1  0
  6 25  1  6
  3  4  1  0
  5 26  1  1
  4  5  1  0
  4 27  1  6
  5  6  1  0
  3 28  1  1
  6  1  1  0
 28 29  1  0
M  END
> <Source_Id>
C10075

> <Synonyms>
Lancerin
 4-C-Glucosyl-1,3,7-trihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lancerin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)c4cc(O)ccc4Oc23

> <MMDid>
7071

> <Molecular_Formula>
C19H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.09

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   -0.5414    0.4897    0.0000 C   0  0
    0.1724    0.0759    0.0000 C   0  0
   -1.2621    0.0759    0.0000 C   0  0
   -0.5414    1.3172    0.0000 C   0  0
    0.1690   -0.7517    0.0000 C   0  0
    0.8931    0.4862    0.0000 O   0  0
   -1.2621   -0.7517    0.0000 C   0  0
   -1.9828    0.4897    0.0000 O   0  0
   -1.2586    1.7345    0.0000 C   0  0
    0.1759    0.9069    0.0000 C   0  0
    0.1759    1.7379    0.0000 C   0  0
   -0.5414   -1.1690    0.0000 C   0  0
    0.8862   -1.1724    0.0000 C   0  0
    1.6103    0.0690    0.0000 C   0  0
   -1.9828   -1.1690    0.0000 C   0  0
   -2.6966    0.0759    0.0000 C   0  0
   -1.2586    2.5655    0.0000 C   0  0
   -0.5414   -2.0000    0.0000 O   0  0
    1.6035   -0.7552    0.0000 C   0  0
    0.8862   -2.0035    0.0000 O   0  0
    2.3310    0.4759    0.0000 C   0  0
   -2.6966   -0.7517    0.0000 C   0  0
   -3.4138    0.4897    0.0000 C   0  0
   -3.4172   -0.3379    0.0000 C   0  0
    2.3172   -1.1793    0.0000 C   0  0
    3.0448    0.0586    0.0000 C   0  0
    2.3379    1.3035    0.0000 O   0  0
    3.0379   -0.7690    0.0000 C   0  0
    3.7621    0.4621    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  0
 19 25  1  0
 21 26  2  0
 21 27  1  0
 25 28  2  0
 26 29  1  0
  7 12  2  0
 14 19  2  0
 16 22  1  0
 26 28  1  0
M  END
> <Source_Id>
C10076

> <Synonyms>
Macluraxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Macluraxanthone

> <Canonical_Smiles>
CC(C)(C=C)c1c2Oc3c(O)c(O)ccc3C(=O)c2c(O)c4C=CC(C)(C)Oc14

> <MMDid>
7072

> <Molecular_Formula>
C23H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.14164

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   17.0315  -13.9000    0.0000 C   0  0
   17.0349  -13.0724    0.0000 C   0  0
   16.3211  -14.3172    0.0000 C   0  0
   17.7487  -14.3207    0.0000 C   0  0
   17.7556  -12.6621    0.0000 O   0  0
   16.3211  -12.6586    0.0000 C   0  0
   15.6004  -13.9000    0.0000 C   0  0
   16.3211  -15.1448    0.0000 O   0  0
   18.4659  -13.9034    0.0000 C   0  0
   17.7487  -15.1483    0.0000 O   0  0
   18.4728  -13.0759    0.0000 C   0  0
   15.6004  -13.0724    0.0000 C   0  0
   14.8797  -14.3172    0.0000 C   0  0  2  0  0  0
   19.1763  -14.3276    0.0000 C   0  0
   19.1901  -12.6724    0.0000 C   0  0
   14.8797  -12.6586    0.0000 O   0  0
   14.1591  -13.9000    0.0000 O   0  0
   14.8797  -15.1483    0.0000 C   0  0  1  0  0  0
   19.8935  -13.9172    0.0000 C   0  0
   19.9039  -13.0897    0.0000 C   0  0
   13.4418  -14.3172    0.0000 C   0  0  1  0  0  0
   14.1591  -15.5621    0.0000 C   0  0  2  0  0  0
   15.6004  -15.5586    0.0000 O   0  0
   20.6108  -14.3414    0.0000 O   0  0
   20.6246  -12.6828    0.0000 O   0  0
   13.4418  -15.1483    0.0000 C   0  0  2  0  0  0
   12.7246  -13.9034    0.0000 C   0  0
   14.1625  -16.3931    0.0000 O   0  0
   12.7246  -15.5621    0.0000 O   0  0
   12.0039  -14.3207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
 13  7  1  1
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  1
 22 28  1  1
 26 29  1  6
 27 30  1  0
  7 12  1  0
  9 11  2  0
 19 20  1  0
 22 26  1  0
M  END
> <Source_Id>
C10077

> <Synonyms>
Mangiferin
 Chinomin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mangiferin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O

> <MMDid>
7073

> <Molecular_Formula>
C19H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.084915

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.9759   -0.9379    0.0000 C   0  0
   -0.9724   -0.1069    0.0000 C   0  0
   -0.2621   -1.3552    0.0000 C   0  0
   -1.6931   -1.3517    0.0000 C   0  0
   -0.2586    0.3000    0.0000 O   0  0
   -1.6931    0.3000    0.0000 C   0  0
    0.4552   -0.9414    0.0000 C   0  0
   -0.2690   -2.1862    0.0000 O   0  0
   -2.4103   -0.9414    0.0000 C   0  0
   -1.6897   -2.1793    0.0000 O   0  0
    0.4552   -0.1138    0.0000 C   0  0
   -2.4103   -0.1069    0.0000 C   0  0
   -1.6931    1.1310    0.0000 O   0  0
    1.1724    0.3000    0.0000 C   0  0
   -3.1345    0.3000    0.0000 O   0  0
    1.1724    1.1241    0.0000 C   0  0
    1.8862   -0.1138    0.0000 C   0  0
    1.8862    1.5448    0.0000 C   0  0
    2.6069    0.3000    0.0000 C   0  0
    2.6069    1.1241    0.0000 C   0  0
    1.8862    2.3690    0.0000 O   0  0
    3.3276    1.5448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
  7 11  2  0
  9 12  1  0
 19 20  2  0
M  END
> <Source_Id>
C10078

> <Synonyms>
Hypolaetin
 8-Hydroxyluteolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hypolaetin

> <Canonical_Smiles>
Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)c(O)c3O2

> <MMDid>
7074

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.1345   -0.0138    0.0000 C   0  0
   -1.1379   -0.8414    0.0000 C   0  0
   -0.4207    0.3931    0.0000 O   0  0
   -1.8552    0.3966    0.0000 C   0  0
   -0.4241   -1.2621    0.0000 C   0  0
   -1.8552   -1.2586    0.0000 C   0  0
    0.2931   -0.0172    0.0000 C   0  0
   -2.5759   -0.0138    0.0000 C   0  0
    0.2897   -0.8483    0.0000 C   0  0
   -0.4310   -2.0897    0.0000 O   0  0
   -2.5724   -0.8483    0.0000 C   0  0
   -1.8552   -2.0862    0.0000 O   0  0
    1.0103    0.3931    0.0000 C   0  0
   -3.2966    0.3931    0.0000 O   0  0
    1.7241   -0.0207    0.0000 C   0  0
    1.0103    1.2172    0.0000 C   0  0
    2.4448    0.3931    0.0000 C   0  0
    1.7241   -0.8448    0.0000 O   0  0
    1.7241    1.6379    0.0000 C   0  0
    2.4448    1.2172    0.0000 C   0  0
    1.7241    2.4655    0.0000 O   0  0
    3.1655    1.6414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
  7  9  2  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C10079

> <Synonyms>
Isoetin
 5,7,2',4',5'-Pentahydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoetin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)cc3O

> <MMDid>
7075

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
    0.8862    0.2655    0.0000 C   0  0
    0.8931    1.0931    0.0000 C   0  0
    1.6000   -0.1517    0.0000 C   0  0
    0.1690   -0.1448    0.0000 C   0  0
    0.1759    1.5138    0.0000 O   0  0
    1.6138    1.5035    0.0000 C   0  0
    2.3138    0.2517    0.0000 C   0  0
    1.5931   -0.9828    0.0000 C   0  0
   -0.5483    0.2690    0.0000 C   0  0
    0.1690   -0.9759    0.0000 O   0  0
   -0.5448    1.1000    0.0000 C   0  0
    2.3241    1.0793    0.0000 C   0  0
    3.0310   -0.1655    0.0000 O   0  0
    2.3034   -1.4034    0.0000 C   0  0
   -1.2586   -0.1414    0.0000 C   0  0
   -1.2586    1.5138    0.0000 C   0  0
    3.0448    1.4897    0.0000 O   0  0
    3.7517    0.2414    0.0000 C   0  0
    2.2931   -2.2345    0.0000 C   0  0
   -1.9793    0.2690    0.0000 C   0  0
   -1.2586   -0.9724    0.0000 O   0  0
   -1.9793    1.1000    0.0000 C   0  0
    3.0103   -2.6517    0.0000 C   0  0
    1.5759   -2.6379    0.0000 C   0  0
   -2.7000   -0.1448    0.0000 C   0  0
   -2.7000    1.5172    0.0000 O   0  0
   -3.4138    0.2655    0.0000 C   0  0
   -4.1310   -0.1483    0.0000 C   0  0
   -4.8483    0.2621    0.0000 C   0  0
   -4.1276   -0.9759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
  7 12  1  0
  9 11  2  0
 20 22  1  0
M  END
> <Source_Id>
C10080

> <Synonyms>
Mangostin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mangostin

> <Canonical_Smiles>
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C

> <MMDid>
7076

> <Molecular_Formula>
C24H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.17294

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.3793    0.4414    0.0000 C   0  0
   -0.3828   -0.3862    0.0000 C   0  0
    0.3414    0.8517    0.0000 O   0  0
   -1.0931    0.8552    0.0000 C   0  0
    0.3345   -0.8069    0.0000 C   0  0
   -1.0931   -0.8034    0.0000 C   0  0
    1.0586    0.4345    0.0000 C   0  0
   -1.8103    0.4414    0.0000 C   0  0
    1.0517   -0.3897    0.0000 C   0  0
    0.3345   -1.6345    0.0000 O   0  0
   -1.8103   -0.3862    0.0000 C   0  0
   -1.0931   -1.6310    0.0000 O   0  0
    1.7793    0.8414    0.0000 C   0  0
   -2.5276    0.8552    0.0000 O   0  0
    1.7655   -0.8138    0.0000 C   0  0
    2.4931    0.4241    0.0000 C   0  0
    1.7862    1.6690    0.0000 O   0  0
   -3.2483    0.4414    0.0000 C   0  0
    2.4862   -0.4034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
  7  9  2  0
  8 11  1  0
 16 19  1  0
M  END
> <Source_Id>
C10081

> <Synonyms>
Mesuaxanthone A
 1,5-Dihydroxy-3-methoxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesuaxanthone A

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3cccc(O)c3Oc2c1

> <MMDid>
7077

> <Molecular_Formula>
C14H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.052825

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.5517   -0.3655    0.0000 C   0  0
    0.5586    0.4621    0.0000 C   0  0
   -0.1655   -0.7793    0.0000 C   0  0
    1.2655   -0.7862    0.0000 C   0  0
   -0.1586    0.8793    0.0000 O   0  0
    1.2793    0.8655    0.0000 C   0  0
   -0.8828   -0.3621    0.0000 C   0  0
   -0.1655   -1.6103    0.0000 O   0  0
    1.9862   -0.3793    0.0000 C   0  0
   -0.8793    0.4690    0.0000 C   0  0
    1.9931    0.4483    0.0000 C   0  0
    1.2862    1.6965    0.0000 O   0  0
   -1.5897   -0.7759    0.0000 C   0  0
   -1.5897    0.8793    0.0000 C   0  0
    2.7138    0.8552    0.0000 O   0  0
   -2.3103   -0.3621    0.0000 C   0  0
   -1.5897   -1.6069    0.0000 O   0  0
   -2.3103    0.4690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
  7 10  2  0
  9 11  1  0
 16 18  1  0
M  END
> <Source_Id>
C10082

> <Synonyms>
Mesuaxanthone B
 1,5,6-Trihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesuaxanthone B

> <Canonical_Smiles>
Oc1ccc2C(=O)c3c(O)cccc3Oc2c1O

> <MMDid>
7078

> <Molecular_Formula>
C13H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.037175

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.7207   -0.1724    0.0000 C   0  0
   -0.7172    0.6586    0.0000 C   0  0
   -0.0034   -0.5862    0.0000 C   0  0
   -1.4310   -0.5828    0.0000 C   0  0
    0.0034    1.0724    0.0000 O   0  0
   -1.4310    1.0724    0.0000 C   0  0
    0.7138   -0.1759    0.0000 C   0  0
   -0.0034   -1.4172    0.0000 O   0  0
   -2.1517   -0.1724    0.0000 C   0  0
   -1.4310   -1.4138    0.0000 O   0  0
    0.7207    0.6517    0.0000 C   0  0
   -2.1517    0.6586    0.0000 C   0  0
    1.4276   -0.5931    0.0000 C   0  0
   -2.8655   -0.5862    0.0000 O   0  0
    1.4414    1.0621    0.0000 C   0  0
    2.1483   -0.1897    0.0000 C   0  0
    1.4207   -1.4241    0.0000 O   0  0
   -3.5862   -0.1724    0.0000 C   0  0
    2.1552    0.6379    0.0000 C   0  0
    2.8724    1.0483    0.0000 O   0  0
    3.5897    0.6241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
  7 11  2  0
  9 12  1  0
 16 19  1  0
M  END
> <Source_Id>
C10083

> <Synonyms>
2-O-Methylswertianin
 1,8-Dihydroxy-2,6-dimethoxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-Methylswertianin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c(OC)ccc3Oc2c1

> <MMDid>
7079

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -1.2345   -0.9517    0.0000 C   0  0
   -1.2345   -0.1241    0.0000 C   0  0
   -0.4862   -1.3690    0.0000 C   0  0
   -1.9379   -1.3690    0.0000 C   0  0
   -0.4862    0.2897    0.0000 O   0  0
   -1.9379    0.2897    0.0000 C   0  0
    0.2138   -0.9517    0.0000 C   0  0
   -0.4862   -2.1931    0.0000 O   0  0
   -2.6345   -0.9517    0.0000 C   0  0
   -1.9379   -2.1931    0.0000 O   0  0
    0.2138   -0.1241    0.0000 C   0  0
   -2.6345   -0.1241    0.0000 C   0  0
    0.9172   -1.3690    0.0000 O   0  0
    0.9172    0.2897    0.0000 C   0  0
   -3.3793    0.2897    0.0000 O   0  0
    0.9172    1.1138    0.0000 C   0  0
    1.6655   -0.1241    0.0000 C   0  0
    1.6655    1.5276    0.0000 C   0  0
    2.3655    0.2897    0.0000 C   0  0
    2.3655    1.1138    0.0000 C   0  0
    1.6759    2.3517    0.0000 O   0  0
    3.0690    1.5276    0.0000 O   0  0
    2.3966    2.7552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  7 11  2  0
  9 12  2  0
 19 20  1  0
M  END
> <Source_Id>
C10084
HMDB02655
CPD-8004
LMPK12110002

> <Synonyms>
Isorhamnetin
 3-Methylquercetin
 Quercetin 3'-methyl ether
Isorhamnetin
isorhamnetin
LMPK12110002

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isorhamnetin

> <Canonical_Smiles>
COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <MMDid>
7080

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 40 45  0  0  1  0            999 V2000
    6.1685  -10.1791    0.0000 C   0  0
    6.8704  -10.5834    0.0000 C   0  0
    7.5683  -10.1791    0.0000 C   0  0
    6.8704  -11.3916    0.0000 C   0  0
    6.1685   -9.3667    0.0000 O   0  0
    6.2519  -11.9542    0.0000 C   0  0
    5.5123  -11.9500    0.0000 C   0  0
    5.5235  -12.7220    0.0000 C   0  0
    6.2892  -12.5254    0.0000 C   0  0
    5.1484  -11.1362    0.0000 O   0  0
    5.4340  -13.7592    0.0000 C   0  0
    4.8606  -11.7943    0.0000 C   0  0
    5.3512  -13.1316    0.0000 C   0  0
    6.1498  -13.3530    0.0000 C   0  0  2  0  0  0
    7.0287  -12.5267    0.0000 O   0  0
    4.2432  -11.3422    0.0000 C   0  0
    5.6819  -11.4603    0.0000 C   0  0
    4.7332  -13.3375    0.0000 C   0  0
    4.7332  -12.5125    0.0000 C   0  0  2  0  0  0
    4.0277  -12.0845    0.0000 O   0  0
    4.0105  -13.7471    0.0000 C   0  0
    3.3051  -12.4941    0.0000 C   0  0
    3.2982  -13.3237    0.0000 C   0  0
    4.0070  -14.5802    0.0000 O   0  0
    2.5816  -12.0741    0.0000 C   0  0
    2.5747  -13.7402    0.0000 C   0  0
    1.8589  -12.4872    0.0000 C   0  0
    2.5747  -11.2376    0.0000 C   0  0
    1.8555  -13.3203    0.0000 C   0  0
    2.5712  -14.5733    0.0000 O   0  0
    1.1397  -12.0707    0.0000 O   0  0
    1.8589  -10.8246    0.0000 C   0  0
    1.1397  -13.7367    0.0000 C   0  0
    0.4204  -12.4872    0.0000 C   0  0
    1.8589   -9.9915    0.0000 C   0  0
    0.4204  -13.3203    0.0000 C   0  0
   -0.3065  -12.0707    0.0000 C   0  0
   -0.3099  -12.9003    0.0000 C   0  0
    1.1362   -9.5750    0.0000 C   0  0
    2.5747   -9.5750    0.0000 C   0  0
  2  4  2  0
  1  2  1  0
  1  5  2  0
  4  6  1  0
 19  7  1  6
 19  8  1  1
  7  9  1  0
  7 10  1  0
 18 11  2  0
  8 12  1  0
  8 13  1  0
 14  9  1  6
  9 15  2  0
 12 16  1  0
 12 17  1  0
 10 12  1  0
 11 14  1  0
 14 13  1  1
  2  3  1  0
 19 18  1  0
 19 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 22 23  2  0
 27 29  1  0
 34 36  1  0
  7  6  1  0
M  END
> <Source_Id>
C10085

> <Synonyms>
Morellin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morellin

> <Canonical_Smiles>
CC(=CCc1c2OC(C)(C)C=Cc2c(O)c3C(=O)C4=C[C@@H]5CC6C(C)(C)OC(C\C=C(\C)/C=O)(C5=O)[C@@]46Oc13)C

> <MMDid>
7081

> <Molecular_Formula>
C33H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.246105

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.7897    0.5517    0.0000 C   0  0
   -0.7966   -0.2793    0.0000 C   0  0
   -0.0724    0.9655    0.0000 O   0  0
   -1.5069    0.9690    0.0000 C   0  0
   -0.0793   -0.6931    0.0000 C   0  0
   -1.5069   -0.6897    0.0000 C   0  0
    0.6448    0.5448    0.0000 C   0  0
   -2.2276    0.5517    0.0000 C   0  0
    0.6379   -0.2828    0.0000 C   0  0
   -0.0793   -1.5241    0.0000 O   0  0
   -2.2276   -0.2793    0.0000 C   0  0
   -1.5069   -1.5207    0.0000 O   0  0
    1.3655    0.9552    0.0000 C   0  0
   -2.9414    0.9690    0.0000 O   0  0
    1.3517   -0.7000    0.0000 C   0  0
    2.0793    0.5310    0.0000 C   0  0
    2.0724   -0.2966    0.0000 C   0  0
    2.7966    0.9414    0.0000 O   0  0
    2.7828   -0.7138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
  7  9  2  0
  8 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10086
CPD-6884

> <Synonyms>
Norathyriol
 1,3,6,7-Tetrahydroxyxanthone
1,3,6,7-tetrahydroxyxanthone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Norathyriol

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)c3cc(O)c(O)cc3Oc2c1

> <MMDid>
7082

> <Molecular_Formula>
C13H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.03209

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.7172    0.5931    0.0000 C   0  0
   -0.7207   -0.2345    0.0000 C   0  0
    0.0034    1.0069    0.0000 O   0  0
   -1.4310    1.0103    0.0000 C   0  0
   -0.0034   -0.6517    0.0000 C   0  0
   -1.4310   -0.6483    0.0000 C   0  0
    0.7207    0.5862    0.0000 C   0  0
   -2.1517    0.5931    0.0000 C   0  0
    0.7138   -0.2379    0.0000 C   0  0
   -0.0034   -1.4793    0.0000 O   0  0
   -2.1517   -0.2345    0.0000 C   0  0
   -1.4310   -1.4759    0.0000 C   0  0
    1.4414    0.9966    0.0000 C   0  0
   -2.8655    1.0103    0.0000 O   0  0
    1.4276   -0.6586    0.0000 C   0  0
    2.1552    0.5759    0.0000 C   0  0
    2.1483   -0.2517    0.0000 C   0  0
    1.4207   -1.4862    0.0000 O   0  0
    2.8724    0.9862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
  7  9  2  0
  8 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10087

> <Synonyms>
Norlichexanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norlichexanthone

> <Canonical_Smiles>
Cc1cc(O)cc2Oc3cc(O)cc(O)c3C(=O)c12

> <MMDid>
7083

> <Molecular_Formula>
C14H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.052825

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.7138   -0.1517    0.0000 C   0  0
    0.7207    0.6759    0.0000 C   0  0
   -0.0034   -0.5621    0.0000 C   0  0
    1.4276   -0.5690    0.0000 C   0  0
    0.0034    1.0931    0.0000 O   0  0
    1.4414    1.0828    0.0000 C   0  0
   -0.7207   -0.1483    0.0000 C   0  0
   -0.0034   -1.3931    0.0000 O   0  0
    2.1483   -0.1655    0.0000 C   0  0
    1.4207   -1.4000    0.0000 O   0  0
   -0.7172    0.6828    0.0000 C   0  0
    2.1552    0.6621    0.0000 C   0  0
   -1.4310   -0.5621    0.0000 C   0  0
   -1.4310    1.0966    0.0000 C   0  0
    2.8724    1.0724    0.0000 O   0  0
   -2.1517   -0.1483    0.0000 C   0  0
   -1.4310   -1.3897    0.0000 O   0  0
   -2.1517    0.6828    0.0000 C   0  0
   -2.8655   -0.5621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 16 19  1  0
  7 11  2  0
  9 12  1  0
 16 18  1  0
M  END
> <Source_Id>
C10088

> <Synonyms>
Norswertianin
 1,2,6,8-Tetrahydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norswertianin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)c3c(O)c(O)ccc3Oc2c1

> <MMDid>
7084

> <Molecular_Formula>
C13H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.03209

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    0.4000    0.6517    0.0000 C   0  0
    0.4069    1.4828    0.0000 C   0  0
   -0.3069    0.2414    0.0000 C   0  0
    1.1172    0.2379    0.0000 C   0  0
    1.1241    1.8966    0.0000 O   0  0
   -0.3069    1.9000    0.0000 C   0  0
   -0.3034   -0.5897    0.0000 O   0  0
   -1.0276    0.6517    0.0000 C   0  0
    1.8345    0.6483    0.0000 C   0  0
    1.1172   -0.5931    0.0000 O   0  0
    1.8414    1.4759    0.0000 C   0  0
   -1.0276    1.4828    0.0000 C   0  0
   -0.3069    2.7276    0.0000 O   0  0
   -1.0241   -1.0069    0.0000 C   0  0  2  0  0  0
    2.5483    0.2310    0.0000 C   0  0
    2.5621    1.8862    0.0000 C   0  0
   -1.7448   -0.5897    0.0000 O   0  0
   -1.0207   -1.8379    0.0000 C   0  0  1  0  0  0
    3.2690    0.6345    0.0000 C   0  0
    2.5414   -0.5966    0.0000 O   0  0
    3.2759    1.4621    0.0000 C   0  0
   -2.4621   -1.0069    0.0000 C   0  0  1  0  0  0
   -1.7414   -2.2517    0.0000 C   0  0  2  0  0  0
   -0.3034   -2.2483    0.0000 O   0  0
    4.0000    1.8724    0.0000 O   0  0
   -2.4621   -1.8379    0.0000 C   0  0  2  0  0  0
   -3.1828   -0.5931    0.0000 C   0  0
   -1.7414   -3.0793    0.0000 O   0  0
   -3.1793   -2.2517    0.0000 O   0  0
   -3.9000   -1.0103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 21 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  1  1
 26 29  1  6
 27 30  1  0
  8 12  1  0
  9 11  2  0
 19 21  1  0
 23 26  1  0
M  END
> <Source_Id>
C10089

> <Synonyms>
Norswertianolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norswertianolin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)c3Oc4cc(O)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7085

> <Molecular_Formula>
C19H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.084915

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    0.0966   -0.0621    0.0000 C   0  0
   -0.6172    0.3517    0.0000 C   0  0
    0.0931   -0.8931    0.0000 C   0  0
    0.8172    0.3448    0.0000 O   0  0
   -1.3379   -0.0621    0.0000 C   0  0
   -0.7897    1.1655    0.0000 C   0  0
   -0.6172   -1.3103    0.0000 C   0  0
    0.8103   -1.3103    0.0000 C   0  0
    1.5345   -0.0690    0.0000 C   0  0
   -1.9552    0.4931    0.0000 O   0  0
   -1.3379   -0.8931    0.0000 C   0  0
   -1.6172    1.2552    0.0000 C   0  0  1  0  0  0
   -0.6172   -2.1379    0.0000 O   0  0
    1.5276   -0.8966    0.0000 C   0  0
    0.8103   -2.1414    0.0000 O   0  0
    2.2552    0.3345    0.0000 C   0  0
   -2.0345    1.9690    0.0000 C   0  0  1  0  0  0
   -1.3345   -2.5517    0.0000 C   0  0
    2.2414   -1.3172    0.0000 C   0  0
    2.9655   -0.0828    0.0000 C   0  0
    2.2621    1.1655    0.0000 O   0  0
   -2.0345    2.7931    0.0000 C   0  0
   -2.7517    2.3759    0.0000 O   0  0
   -1.3207    2.3897    0.0000 C   0  0
    2.9586   -0.9103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 12  6  1  1
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  6
 17 23  1  0
 17 24  1  1
 19 25  2  0
  7 11  2  0
  9 14  2  0
 10 12  1  0
 20 25  1  0
 22 23  1  0
M  END
> <Source_Id>
C10090

> <Synonyms>
Psorospermin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psorospermin

> <Canonical_Smiles>
COc1cc2O[C@H](Cc2c3Oc4c(O)cccc4C(=O)c13)[C@@]5(C)CO5

> <MMDid>
7086

> <Molecular_Formula>
C19H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.09469

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.8586    0.4138    0.0000 C   0  0
    0.8517   -0.4138    0.0000 C   0  0
    1.5793    0.8207    0.0000 C   0  0
    0.1414    0.8345    0.0000 O   0  0
    0.1345   -0.8241    0.0000 C   0  0
    1.5621   -0.8310    0.0000 C   0  0
    2.2862    0.4000    0.0000 C   0  0
    1.5862    1.6517    0.0000 O   0  0
   -0.5793    0.4207    0.0000 C   0  0
   -0.5828   -0.4103    0.0000 C   0  0
    0.1310   -1.6552    0.0000 O   0  0
    2.2793   -0.4276    0.0000 C   0  0
    1.5552   -1.6621    0.0000 O   0  0
    2.3034    2.0586    0.0000 C   0  0
   -1.2966    0.8345    0.0000 C   0  0
   -1.2966   -0.8241    0.0000 C   0  0
   -2.0172    0.4207    0.0000 C   0  0
   -2.0172   -0.4103    0.0000 C   0  0
   -1.2931   -1.6517    0.0000 O   0  0
   -2.7345    0.8379    0.0000 O   0  0
   -3.4483    0.4207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
  7 12  1  0
  9 10  2  0
 17 18  1  0
M  END
> <Source_Id>
C10091

> <Synonyms>
Swerchirin
 5-O-Methylbellidifolin
 3,5-Dimethoxy-1,8-dihydroxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swerchirin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)ccc(OC)c3Oc2c1

> <MMDid>
7087

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.5414    0.6414    0.0000 C   0  0
    0.5345   -0.1828    0.0000 C   0  0
   -0.1759    1.0621    0.0000 O   0  0
    1.2621    1.0517    0.0000 C   0  0
   -0.1828   -0.5966    0.0000 C   0  0
    1.2448   -0.6034    0.0000 C   0  0
   -0.8931    0.6483    0.0000 C   0  0
    1.9724    0.6310    0.0000 C   0  0
   -0.8966   -0.1793    0.0000 C   0  0
   -0.1862   -1.4241    0.0000 O   0  0
    1.9655   -0.1966    0.0000 C   0  0
    1.2379   -1.4310    0.0000 O   0  0
   -1.6103    1.0655    0.0000 C   0  0
    2.6966    1.0414    0.0000 O   0  0
   -1.6103   -0.5931    0.0000 C   0  0
   -2.3276    0.6483    0.0000 C   0  0
    3.4103    0.6172    0.0000 C   0  0
   -2.3276   -0.1793    0.0000 C   0  0
   -1.6069   -1.4207    0.0000 O   0  0
   -3.0483   -0.5931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 18 20  1  0
  7  9  2  0
  8 11  1  0
 16 18  1  0
M  END
> <Source_Id>
C10092

> <Synonyms>
Swertianin
 1,2,8-Trihydroxy-6-methoxyxanthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swertianin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c(O)ccc3Oc2c1

> <MMDid>
7088

> <Molecular_Formula>
C14H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.04774

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    6.7234   -4.9637    0.0000 C   0  0
    6.7268   -4.1326    0.0000 C   0  0
    6.0130   -5.3740    0.0000 C   0  0
    7.4406   -5.3775    0.0000 C   0  0
    7.4475   -3.7189    0.0000 O   0  0
    6.0130   -3.7189    0.0000 C   0  0
    6.0165   -6.2051    0.0000 O   0  0
    5.2924   -4.9637    0.0000 C   0  0
    8.1544   -4.9671    0.0000 C   0  0
    7.4372   -6.2085    0.0000 O   0  0
    8.1648   -4.1395    0.0000 C   0  0
    5.2924   -4.1326    0.0000 C   0  0
    6.0165   -2.8878    0.0000 O   0  0
    5.2992   -6.6223    0.0000 C   0  0  2  0  0  0
    8.8682   -5.3844    0.0000 C   0  0
    8.8820   -3.7326    0.0000 C   0  0
    4.5786   -6.2051    0.0000 O   0  0
    5.2992   -7.4533    0.0000 C   0  0  1  0  0  0
    9.5889   -4.9809    0.0000 C   0  0
    8.8613   -6.2154    0.0000 O   0  0
    9.5958   -4.1533    0.0000 C   0  0
    3.8579   -6.6223    0.0000 C   0  0  1  0  0  0
    4.5786   -7.8671    0.0000 C   0  0  2  0  0  0
    6.0165   -7.8637    0.0000 O   0  0
   10.3199   -3.7430    0.0000 O   0  0
    3.8579   -7.4533    0.0000 C   0  0  2  0  0  0
    3.1372   -6.2085    0.0000 C   0  0
    4.5786   -8.6947    0.0000 O   0  0
   11.0337   -4.1671    0.0000 C   0  0
    3.1406   -7.8671    0.0000 O   0  0
    2.4238   -6.6227    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 21 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  1  1
 25 29  1  0
 26 30  1  6
  8 12  1  0
  9 11  2  0
 19 21  1  0
 23 26  1  0
 27 31  1  0
M  END
> <Source_Id>
C10093

> <Synonyms>
Swertianolin
 Bellidifolin-8-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swertianolin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3Oc2c1

> <MMDid>
7089

> <Molecular_Formula>
C20H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.100565

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.5552    0.4655    0.0000 C   0  0
   -0.5586   -0.3621    0.0000 C   0  0
    0.1655    0.8759    0.0000 O   0  0
   -1.2724    0.8793    0.0000 C   0  0
    0.1586   -0.7828    0.0000 C   0  0
   -1.2724   -0.7793    0.0000 C   0  0
    0.8793    0.4621    0.0000 C   0  0
   -1.9931    0.4655    0.0000 C   0  0
    0.8724   -0.3655    0.0000 C   0  0
    0.1552   -1.6103    0.0000 O   0  0
   -1.9931   -0.3621    0.0000 C   0  0
   -1.2690   -1.6069    0.0000 O   0  0
    1.5966    0.8655    0.0000 C   0  0
   -2.7103    0.8793    0.0000 O   0  0
    1.5828   -0.7897    0.0000 C   0  0
    2.3103    0.4483    0.0000 C   0  0
    1.6035    1.6965    0.0000 O   0  0
    2.3034   -0.3793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  2  0
  7  9  2  0
  8 11  1  0
 16 18  1  0
M  END
> <Source_Id>
C10094
CPD-6882

> <Synonyms>
1,3,5-Trihydroxyxanthone
1,3,5-trihydroxyxanthone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,3,5-Trihydroxyxanthone

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)c3cccc(O)c3Oc2c1

> <MMDid>
7090

> <Molecular_Formula>
C13H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.037175

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   13.9661   -8.2100    0.0000 C   0  0
   13.9764   -7.4033    0.0000 C   0  0
   13.2732   -8.6079    0.0000 C   0  0
   14.6591   -8.6148    0.0000 C   0  0
   13.2801   -6.9951    0.0000 O   0  0
   14.6728   -7.0055    0.0000 C   0  0
   12.5767   -8.2066    0.0000 C   0  0
   13.2697   -9.4139    0.0000 O   0  0
   15.3589   -8.2163    0.0000 C   0  0
   14.6522   -9.4174    0.0000 O   0  0
   12.5802   -7.3964    0.0000 C   0  0
   15.3658   -7.4171    0.0000 C   0  0
   11.8837   -8.6044    0.0000 C   0  0
   11.8837   -6.9917    0.0000 C   0  0
   16.0691   -7.0193    0.0000 O   0  0
   11.1874   -8.2066    0.0000 C   0  0
   11.1874   -7.3964    0.0000 C   0  0
   10.4909   -8.6044    0.0000 O   0  0
   10.1951   -6.8250    0.0000 O   0  0
    9.2036   -7.3888    0.0000 C   0  0  2  0  0  0
    8.5038   -6.9840    0.0000 O   0  0
    9.2070   -8.1990    0.0000 C   0  0  1  0  0  0
    7.8073   -7.3888    0.0000 C   0  0  1  0  0  0
    8.5072   -8.6003    0.0000 C   0  0  2  0  0  0
    9.9001   -8.5974    0.0000 O   0  0
    7.8073   -8.1990    0.0000 C   0  0  2  0  0  0
    7.1074   -6.9875    0.0000 C   0  0
    8.5072   -9.4064    0.0000 O   0  0
    7.1109   -8.6003    0.0000 O   0  0
    6.4111   -7.3922    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 23 27  1  1
 24 28  1  1
 26 29  1  6
 27 30  1  0
  7 11  2  0
  9 12  1  0
 16 17  1  0
 24 26  1  0
M  END
> <Source_Id>
C10095

> <Synonyms>
Tripteroside
 Norathyriol-6-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tripteroside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3Oc4cc(O)cc(O)c4C(=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7091

> <Molecular_Formula>
C19H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.084915

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.8966   -0.8241    0.0000 C   0  0
   -0.8931    0.0034    0.0000 C   0  0
   -0.1793   -1.2414    0.0000 C   0  0
   -1.6035   -1.2379    0.0000 C   0  0
   -0.1724    0.4172    0.0000 O   0  0
   -1.6035    0.4207    0.0000 C   0  0
    0.5414   -0.8310    0.0000 C   0  0
   -0.1828   -2.0690    0.0000 O   0  0
   -2.3241   -0.8241    0.0000 C   0  0
   -1.6035   -2.0655    0.0000 O   0  0
    0.5448    0.0000    0.0000 C   0  0
   -2.3241    0.0034    0.0000 C   0  0
   -1.6000    1.2483    0.0000 O   0  0
    1.2655    0.4138    0.0000 C   0  0
   -3.0414    0.4207    0.0000 O   0  0
    1.9793   -0.0103    0.0000 C   0  0
    1.2690    1.2414    0.0000 C   0  0
    2.7000    0.4034    0.0000 C   0  0
    1.9862    1.6483    0.0000 C   0  0
    2.7034    1.2345    0.0000 C   0  0
    3.4241    1.6414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  2  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10097

> <Synonyms>
Isoscutellarein
 8-Hydroxyapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoscutellarein

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(O)c3O2

> <MMDid>
7092

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.2103    0.0621    0.0000 C   0  0
   -1.2138   -0.7655    0.0000 C   0  0
   -0.4897    0.4759    0.0000 O   0  0
   -1.9241    0.4793    0.0000 C   0  0
   -0.4966   -1.1828    0.0000 C   0  0
   -1.9241   -1.1793    0.0000 C   0  0
    0.2276    0.0552    0.0000 C   0  0
   -2.6414    0.0621    0.0000 C   0  0
    0.2241   -0.7724    0.0000 C   0  0
   -0.5000   -2.0103    0.0000 O   0  0
   -2.6414   -0.7655    0.0000 C   0  0
   -1.9241   -2.0069    0.0000 O   0  0
    0.9483    0.4690    0.0000 C   0  0
   -3.3586    0.4793    0.0000 O   0  0
    0.9414   -1.1897    0.0000 O   0  0
    1.6621    0.0483    0.0000 C   0  0
    0.9483    1.2966    0.0000 C   0  0
    2.3828    0.4621    0.0000 C   0  0
    1.6690    1.7069    0.0000 C   0  0
    2.3862    1.2897    0.0000 C   0  0
    3.1034    1.7000    0.0000 O   0  0
    3.8207    1.2862    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
  7  9  2  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C10098
CPD-7252

> <Synonyms>
Kaempferide
 Kaempferol 4'-methyl ether
kaempferide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Kaempferide

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <MMDid>
7093

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
    3.5576  -12.2280    0.0000 C   0  0  2  0  0  0
    2.8439  -11.8177    0.0000 C   0  0  2  0  0  0
    4.2749  -11.8177    0.0000 C   0  0
    2.8473  -10.9901    0.0000 C   0  0  1  0  0  0
    1.9680  -11.8039    0.0000 C   0  0
    4.2749  -10.9935    0.0000 C   0  0
    3.5611  -10.5797    0.0000 C   0  0
    1.5439  -11.0384    0.0000 C   0  0
    1.5163  -12.5556    0.0000 O   0  0
    4.9887  -10.5832    0.0000 C   0  0
    0.7197  -11.0280    0.0000 C   0  0
    1.9680  -10.3315    0.0000 C   0  0
    0.3163  -10.3039    0.0000 C   0  0
    0.2956  -11.7349    0.0000 O   0  0
    1.5680   -9.6108    0.0000 C   0  0
    0.7439   -9.5970    0.0000 C   0  0
    0.3439   -8.8763    0.0000 O   0  0
    2.8424  -10.0922    0.0000 C   0  0
    3.5576   -9.6832    0.0000 C   0  0
    2.1266   -9.6832    0.0000 C   0  0
    3.5576   -8.8591    0.0000 C   0  0
    4.2714  -10.0935    0.0000 O   0  0
    2.1266   -8.8591    0.0000 C   0  0
    2.8439   -8.4453    0.0000 C   0  0
    2.8439   -7.6289    0.0000 O   0  0
    3.5567  -13.0530    0.0000 C   0  0
    4.2680  -13.4660    0.0000 C   0  0
    4.2645  -14.2935    0.0000 C   0  0
    4.9852  -13.0591    0.0000 O   0  0
    2.8404  -13.4660    0.0000 C   0  0
    4.9783  -14.7073    0.0000 C   0  0
    3.5576  -14.7039    0.0000 C   0  0
    5.6990  -13.4728    0.0000 C   0  0
    2.8404  -14.2935    0.0000 C   0  0
    2.1266  -13.0556    0.0000 O   0  0
    5.6956  -14.2970    0.0000 C   0  0
    4.9749  -15.5315    0.0000 O   0  0
    3.5576  -15.5280    0.0000 O   0  0
    6.4128  -13.0625    0.0000 C   0  0
    6.4059  -14.7142    0.0000 C   0  0
    6.4163  -12.2418    0.0000 C   0  0
    7.1266  -13.4797    0.0000 C   0  0
    6.4025  -15.5384    0.0000 C   0  0
    7.1335  -11.8315    0.0000 C   0  0
    5.7025  -11.8246    0.0000 O   0  0
    7.8404  -13.0728    0.0000 C   0  0
    7.1163  -15.9556    0.0000 C   0  0
    7.8439  -12.2453    0.0000 C   0  0
    7.1128  -16.7797    0.0000 C   0  0
    7.8335  -15.5453    0.0000 C   0  0
    8.5611  -11.8384    0.0000 O   0  0
 24 25  1  0
 23 24  1  0
  5  9  2  0
  1 26  1  6
  6 10  1  0
  8 11  2  0
  8 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
 16 17  1  0
  6  7  1  0
 15 16  1  0
  4 18  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  4  7  1  0
  5  8  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  2  0
 21 24  2  0
 27 26  1  0
 27 28  2  0
 27 29  1  0
 26 30  2  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 30 35  1  0
 31 36  1  0
 31 37  2  0
 32 38  1  0
 33 39  1  0
 36 40  1  0
 39 41  1  0
 39 42  2  0
 40 43  1  0
 41 44  2  0
 41 45  1  0
 42 46  1  0
 43 47  2  0
 44 48  1  0
 47 49  1  0
 47 50  1  0
 48 51  1  0
 32 34  2  0
 33 36  2  0
 46 48  2  0
M  END
> <Source_Id>
C10099

> <Synonyms>
Kuwanone G

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kuwanone G

> <Canonical_Smiles>
CC(=CCC1=C(Oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c4ccc(O)cc4O)c5ccc(O)cc5O)c(O)cc(O)c2C1=O)c6ccc(O)cc6O)C

> <MMDid>
7094

> <Molecular_Formula>
C40H36O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.225765

$$$$

  SciTegic01210910582D

 56 61  0  0  1  0            999 V2000
    4.7875  -12.2320    0.0000 C   0  0  2  0  0  0
    4.0737  -11.8182    0.0000 C   0  0  2  0  0  0
    5.5047  -11.8182    0.0000 C   0  0
    4.0772  -10.9941    0.0000 C   0  0  1  0  0  0
    3.1978  -11.8044    0.0000 C   0  0
    5.5047  -10.9941    0.0000 C   0  0
    4.7909  -10.5803    0.0000 C   0  0
    2.7737  -11.0389    0.0000 C   0  0
    2.7461  -12.5561    0.0000 O   0  0
    6.2185  -10.5837    0.0000 C   0  0
    1.9496  -11.0286    0.0000 C   0  0
    3.1978  -10.3320    0.0000 C   0  0
    1.5461  -10.3044    0.0000 C   0  0
    1.5254  -11.7355    0.0000 O   0  0
    2.7978   -9.6113    0.0000 C   0  0
    1.9737   -9.5975    0.0000 C   0  0
    0.7220  -10.2906    0.0000 C   0  0
    1.5737   -8.8768    0.0000 O   0  0
    0.2978  -10.9975    0.0000 C   0  0
   -0.5263  -10.9837    0.0000 C   0  0
   -0.9504  -11.6906    0.0000 C   0  0
   -0.9263  -10.2630    0.0000 C   0  0
    4.0716  -10.0974    0.0000 C   0  0
    4.7875   -9.6837    0.0000 C   0  0
    3.3565   -9.6837    0.0000 C   0  0
    4.7875   -8.8596    0.0000 C   0  0
    5.5013  -10.0941    0.0000 O   0  0
    3.3565   -8.8596    0.0000 C   0  0
    4.0737   -8.4458    0.0000 C   0  0
    4.0737   -7.6283    0.0000 O   0  0
    4.7867  -13.0570    0.0000 C   0  0
    5.4978  -13.4665    0.0000 C   0  0
    5.4944  -14.2941    0.0000 C   0  0
    6.2151  -13.0596    0.0000 O   0  0
    4.0703  -13.4665    0.0000 C   0  0
    6.2082  -14.7079    0.0000 C   0  0
    4.7875  -14.7044    0.0000 C   0  0
    6.9289  -13.4734    0.0000 C   0  0
    4.0703  -14.2941    0.0000 C   0  0
    3.3565  -13.0561    0.0000 O   0  0
    6.9254  -14.2975    0.0000 C   0  0
    6.2047  -15.5320    0.0000 O   0  0
    4.7875  -15.5320    0.0000 O   0  0
    7.6427  -13.0630    0.0000 C   0  0
    7.6358  -14.7148    0.0000 C   0  0
    7.6461  -12.2424    0.0000 C   0  0
    8.3565  -13.4837    0.0000 C   0  0
    7.6323  -15.5389    0.0000 C   0  0
    8.3634  -11.8320    0.0000 C   0  0
    6.9323  -11.8286    0.0000 O   0  0
    9.0703  -13.0734    0.0000 C   0  0
    8.3461  -15.9561    0.0000 C   0  0
    9.0737  -12.2492    0.0000 C   0  0
    8.3427  -16.7803    0.0000 C   0  0
    9.0634  -15.5458    0.0000 C   0  0
    9.7909  -11.8389    0.0000 O   0  0
 23 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  2  0
 26 29  2  0
 29 30  1  0
 28 29  1  0
  5  9  2  0
  1 31  1  6
  6 10  1  0
  8 11  2  0
  8 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
  6  7  1  0
 15 16  1  0
  4 23  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  4  7  1  0
  5  8  1  0
 23 24  2  0
 32 31  1  0
 32 33  2  0
 32 34  1  0
 31 35  2  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  2  0
 37 43  1  0
 38 44  1  0
 41 45  1  0
 44 46  1  0
 44 47  2  0
 45 48  1  0
 46 49  2  0
 46 50  1  0
 47 51  1  0
 48 52  2  0
 49 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 37 39  2  0
 38 41  2  0
 51 53  2  0
M  END
> <Source_Id>
C10100

> <Synonyms>
Kuwanone H

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kuwanone H

> <Canonical_Smiles>
CC(=CCC1=C(Oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c4ccc(O)c(CC=C(C)C)c4O)c5ccc(O)cc5O)c(O)cc(O)c2C1=O)c6ccc(O)cc6O)C

> <MMDid>
7095

> <Molecular_Formula>
C45H44O11

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.288365

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    0.5690    0.3966    0.0000 C   0  0  1  0  0  0
   -0.7966    0.4000    0.0000 C   0  0
    0.5655   -0.3966    0.0000 C   0  0
    1.2586    0.7897    0.0000 C   0  0
    0.5483    1.2379    0.0000 C   0  0
   -0.8000   -0.3931    0.0000 C   0  0
   -1.4793    0.7966    0.0000 C   0  0
   -0.1138   -0.7931    0.0000 O   0  0
    1.2552   -0.7931    0.0000 C   0  0
    1.9414    0.3897    0.0000 C   0  0
    1.2621    1.6138    0.0000 O   0  0
   -1.4793   -0.7862    0.0000 C   0  0
   -2.1690    0.4000    0.0000 C   0  0
   -1.4793    1.5931    0.0000 O   0  0
    1.9414   -0.4000    0.0000 C   0  0
    2.6586    0.8000    0.0000 C   0  0
   -2.1690   -0.3931    0.0000 C   0  0
   -1.4793   -1.6138    0.0000 C   0  0
   -2.8828    0.8138    0.0000 C   0  0
    2.6552   -0.8138    0.0000 O   0  0
    3.3724    0.3862    0.0000 C   0  0
    2.6621    1.6241    0.0000 O   0  0
   -2.8828   -0.8034    0.0000 O   0  0
   -2.1931   -2.0276    0.0000 C   0  0
   -0.7655   -2.0241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
  6  8  1  0
 10 15  2  0
 13 17  1  0
M  END
> <Source_Id>
C10101
LMPK13060002

> <Synonyms>
(-)-Usnic acid
 (S)-Usnic acid
 (S)-usnate
LMPK13060002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Usnic acid

> <Canonical_Smiles>
CC(=O)C1=C(O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3[C@]2(C)C1=O

> <MMDid>
7096

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
    2.6792  -15.4375    0.0000 C   0  0  2  0  0  0
    2.6792  -16.2625    0.0000 C   0  0  2  0  0  0
    3.3954  -16.6750    0.0000 C   0  0  1  0  0  0
    4.1074  -16.2625    0.0000 O   0  0
    4.1074  -15.4375    0.0000 C   0  0  1  0  0  0
    3.3954  -15.0250    0.0000 C   0  0  1  0  0  0
    3.3964  -17.5000    0.0000 C   0  0
    4.1091  -17.9142    0.0000 C   0  0
    2.6780  -17.9142    0.0000 C   0  0
    4.1056  -18.7418    0.0000 C   0  0
    4.8297  -17.5004    0.0000 O   0  0
    2.6780  -18.7418    0.0000 C   0  0
    1.9608  -17.5004    0.0000 O   0  0
    3.3918  -19.1556    0.0000 C   0  0
    4.8228  -19.1591    0.0000 C   0  0
    5.5470  -17.9177    0.0000 C   0  0
    1.9608  -19.1556    0.0000 C   0  0  2  0  0  0
    3.3918  -19.9797    0.0000 O   0  0
    5.5435  -18.7487    0.0000 C   0  0
    4.8194  -19.9866    0.0000 O   0  0
    6.2677  -17.5039    0.0000 C   0  0
    1.2504  -18.7418    0.0000 O   0  0
    1.9608  -19.9797    0.0000 C   0  0  1  0  0  0
    6.2677  -16.6763    0.0000 C   0  0
    6.9815  -17.9246    0.0000 C   0  0
    0.5332  -19.1556    0.0000 C   0  0  1  0  0  0
    1.2504  -20.3901    0.0000 C   0  0  2  0  0  0
    2.6780  -20.3901    0.0000 O   0  0
    6.9884  -16.2625    0.0000 C   0  0
    7.7022  -17.5108    0.0000 C   0  0
    0.5332  -19.9797    0.0000 C   0  0  2  0  0  0
   -0.1806  -18.7418    0.0000 C   0  0
    1.2504  -21.2177    0.0000 O   0  0
    7.7056  -16.6797    0.0000 C   0  0
    6.9884  -15.4384    0.0000 O   0  0
   -0.1806  -20.3935    0.0000 O   0  0
   -0.8944  -19.1522    0.0000 O   0  0
    8.4194  -16.2694    0.0000 O   0  0
    1.9649  -16.6754    0.0000 O   0  0
    1.9649  -15.0246    0.0000 O   0  0
    3.3964  -14.2000    0.0000 O   0  0
    4.8221  -15.0255    0.0000 C   0  0
    4.8228  -14.2005    0.0000 O   0  0
  5  6  1  0
  6  1  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 17 12  1  1
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  1  0
 23 28  1  6
 24 29  2  0
 25 30  1  0
 26 31  1  0
 26 32  1  1
 27 33  1  1
 29 34  1  0
 29 35  1  0
 31 36  1  6
 32 37  1  0
 34 38  1  0
 12 14  2  0
 16 19  2  0
 27 31  1  0
 30 34  2  0
  7  8  1  0
  7  9  2  0
  3  7  1  1
  2 39  1  6
  1  2  1  0
  1 40  1  1
  2  3  1  0
  6 41  1  6
  3  4  1  0
  5 42  1  1
  4  5  1  0
 42 43  1  0
M  END
> <Source_Id>
C10102

> <Synonyms>
Lucenin-2
 Luteolin 6,8-di-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lucenin-2

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)c(O)c5

> <MMDid>
7097

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    1.6759    0.0552    0.0000 C   0  0
    1.6724   -0.7241    0.0000 C   0  0
    2.3517    0.4414    0.0000 O   0  0
    1.0035    0.4448    0.0000 C   0  0
    2.3448   -1.1172    0.0000 C   0  0
    1.0035   -1.1138    0.0000 C   0  0
    3.0241    0.0483    0.0000 C   0  0
    0.3276    0.0552    0.0000 C   0  0
    3.0207   -0.7310    0.0000 C   0  0
    2.3414   -1.8931    0.0000 O   0  0
    0.3276   -0.7241    0.0000 C   0  0
    1.0069   -1.8931    0.0000 O   0  0
    3.7000    0.4345    0.0000 C   0  0
   -0.3483    0.4483    0.0000 O   0  0
    3.7000    1.2103    0.0000 C   0  0
    4.3690    0.0414    0.0000 C   0  0
   -1.1586    0.0552    0.0000 C   0  0  2  0  0  0
    4.3759    1.5966    0.0000 C   0  0
    5.0448    0.4276    0.0000 C   0  0
   -1.8310    0.4448    0.0000 O   0  0
   -1.1586   -0.7241    0.0000 C   0  0  1  0  0  0
    5.0483    1.2069    0.0000 C   0  0
    4.3793    2.3759    0.0000 O   0  0
   -2.5069    0.0552    0.0000 C   0  0  1  0  0  0
   -1.8310   -1.1138    0.0000 C   0  0  2  0  0  0
   -0.4862   -1.1138    0.0000 O   0  0
    5.7241    1.5931    0.0000 O   0  0
   -2.5069   -0.7241    0.0000 C   0  0  2  0  0  0
   -3.1793    0.4448    0.0000 C   0  0
   -1.8310   -1.8931    0.0000 O   0  0
   -3.1793   -1.1138    0.0000 O   0  0
   -3.8552    0.0552    0.0000 O   0  0
   -4.5276    0.4448    0.0000 C   0  0
   -5.2035    0.0552    0.0000 C   0  0
   -4.5276    1.2241    0.0000 O   0  0
   -5.8759    0.4448    0.0000 C   0  0
   -5.8759    1.2241    0.0000 O   0  0
   -6.5517    0.0552    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  1  0
 13 16  2  0
 17 14  1  1
 15 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  6
 22 27  1  0
 24 28  1  0
 24 29  1  1
 25 30  1  1
 28 31  1  6
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  7  9  2  0
  8 11  1  0
 19 22  2  0
 25 28  1  0
M  END
> <Source_Id>
C10103

> <Synonyms>
Luteolin 7-O-(6''-malonylglucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolin 7-O-(6''-malonylglucoside)

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O

> <MMDid>
7098

> <Molecular_Formula>
C24H22O14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.10096

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    4.8716  -13.3514    0.0000 C   0  0
    4.8750  -12.5273    0.0000 C   0  0
    4.1647  -13.7618    0.0000 C   0  0
    5.5888  -13.7652    0.0000 C   0  0
    4.1647  -12.1100    0.0000 C   0  0
    5.5957  -12.1135    0.0000 O   0  0
    3.4509  -13.3514    0.0000 C   0  0
    4.1647  -14.5824    0.0000 O   0  0
    6.3060  -13.3583    0.0000 C   0  0
    5.5853  -14.5859    0.0000 O   0  0
    3.4509  -12.5273    0.0000 C   0  0
    6.3095  -12.5342    0.0000 C   0  0
    2.7405  -13.7618    0.0000 O   0  0
    2.7129  -12.0721    0.0000 O   0  0
    7.0233  -12.1204    0.0000 C   0  0
    2.0302  -13.3549    0.0000 C   0  0
    1.8440  -11.6135    0.0000 C   0  0  1  0  0  0
    7.0233  -11.2962    0.0000 C   0  0
    7.7371  -12.5411    0.0000 C   0  0
    1.1405  -12.0376    0.0000 C   0  0  1  0  0  0
    1.8267  -10.7962    0.0000 O   0  0
    7.7405  -10.8859    0.0000 C   0  0
    8.4543  -12.1273    0.0000 C   0  0
    0.4233  -11.6445    0.0000 C   0  0  1  0  0  0
    1.1578  -12.8583    0.0000 O   0  0
    1.1095  -10.3962    0.0000 C   0  0  2  0  0  0
    8.4543  -11.2997    0.0000 C   0  0
    7.7440  -10.0652    0.0000 O   0  0
    0.4060  -10.8238    0.0000 C   0  0  2  0  0  0
   -0.2767  -12.0686    0.0000 O   0  0
    9.1681  -10.8928    0.0000 O   0  0
   -0.3112  -10.4273    0.0000 O   0  0
    1.0941   -9.5714    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 14  1  1
 15 18  1  0
 15 19  2  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  1  0
 20 25  1  6
 21 26  1  0
 22 27  1  0
 22 28  1  0
 24 29  1  0
 24 30  1  6
 27 31  1  0
 29 32  1  1
  7 11  1  0
  9 12  2  0
 23 27  2  0
 26 29  1  0
 26 33  1  6
M  END
> <Source_Id>
C10104

> <Synonyms>
6-Methoxyluteolin 7-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Methoxyluteolin 7-rhamnoside

> <Canonical_Smiles>
COc1c(O)c2C(=O)C=C(Oc2cc1O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c4ccc(O)c(O)c4

> <MMDid>
7099

> <Molecular_Formula>
C22H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.116215

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.1103   -0.6724    0.0000 C   0  0
   -1.1069    0.1552    0.0000 C   0  0
   -0.3966   -1.0897    0.0000 C   0  0
   -1.8241   -1.0862    0.0000 C   0  0
   -0.3862    0.5690    0.0000 O   0  0
   -1.8241    0.5724    0.0000 C   0  0
    0.3207   -0.6793    0.0000 C   0  0
   -0.4000   -1.9172    0.0000 O   0  0
   -2.5448   -0.6724    0.0000 C   0  0
   -1.8241   -1.9138    0.0000 O   0  0
    0.3241    0.1517    0.0000 C   0  0
   -2.5448    0.1552    0.0000 C   0  0
    1.0379   -1.0931    0.0000 O   0  0
    1.0448    0.5621    0.0000 C   0  0
   -3.2621    0.5724    0.0000 O   0  0
    1.7586    0.1414    0.0000 C   0  0
    1.0448    1.3897    0.0000 C   0  0
    2.4793    0.5552    0.0000 C   0  0
    1.7552   -0.6862    0.0000 O   0  0
    1.7655    1.8000    0.0000 C   0  0
    2.4828    1.3862    0.0000 C   0  0
    3.2034    1.7931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 21 22  1  0
  7 11  2  0
  9 12  1  0
 20 21  1  0
M  END
> <Source_Id>
C10105

> <Synonyms>
Morin
 3,5,7,2',4'-Pentahydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3O

> <MMDid>
7100

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   -0.8517    0.1724    0.0000 C   0  0
   -0.8552   -0.6517    0.0000 C   0  0
   -1.5621    0.5828    0.0000 C   0  0
   -0.1345    0.5828    0.0000 O   0  0
   -0.1414   -1.0655    0.0000 C   0  0
   -1.5621   -1.0621    0.0000 C   0  0
   -2.2793    0.1724    0.0000 C   0  0
   -1.5552    1.4103    0.0000 C   0  0
    0.5759    0.1690    0.0000 C   0  0
    0.5724   -0.6586    0.0000 C   0  0
   -0.1448   -1.8931    0.0000 O   0  0
   -2.2793   -0.6517    0.0000 C   0  0
   -1.5621   -1.8897    0.0000 O   0  0
   -2.9931    0.5931    0.0000 O   0  0
   -2.2690    1.8276    0.0000 C   0  0
    1.2931    0.5759    0.0000 C   0  0
    1.2862   -1.0724    0.0000 C   0  0
   -2.9897    1.4172    0.0000 C   0  0
    2.0035    0.1586    0.0000 C   0  0
    1.2966    1.4000    0.0000 C   0  0
    1.2828   -1.8966    0.0000 C   0  0
   -3.7000    1.8345    0.0000 C   0  0
   -3.0241    2.3828    0.0000 C   0  0
    2.7207    0.5690    0.0000 C   0  0
    2.0000   -0.6655    0.0000 O   0  0
    2.0103    1.8103    0.0000 C   0  0
    1.9966   -2.3138    0.0000 C   0  0
    2.7241    1.3931    0.0000 C   0  0
    1.9931   -3.1379    0.0000 C   0  0
    2.7103   -1.9035    0.0000 C   0  0
    3.4414    1.8035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  1  0
 20 26  2  0
 21 27  2  0
 24 28  2  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
  7 12  1  0
  9 10  2  0
 15 18  1  0
 26 28  1  0
M  END
> <Source_Id>
C10106

> <Synonyms>
Morusin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morusin

> <Canonical_Smiles>
CC(=CCC1=C(Oc2c3C=CC(C)(C)Oc3cc(O)c2C1=O)c4ccc(O)cc4O)C

> <MMDid>
7101

> <Molecular_Formula>
C25H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.15729

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    3.9781  -12.2897    0.0000 C   0  0
    3.9781  -13.1138    0.0000 C   0  0
    4.6954  -11.8897    0.0000 O   0  0
    3.2747  -11.8897    0.0000 C   0  0
    4.6954  -13.5379    0.0000 C   0  0
    3.2747  -13.5379    0.0000 C   0  0
    5.4161  -12.3138    0.0000 C   0  0
    2.5540  -12.3138    0.0000 C   0  0
    5.4161  -13.1138    0.0000 C   0  0
    4.6954  -14.3586    0.0000 O   0  0
    2.5540  -13.1138    0.0000 C   0  0
    3.2747  -14.3586    0.0000 O   0  0
    6.1299  -11.8897    0.0000 C   0  0
    1.8195  -11.9103    0.0000 O   0  0
    6.1505  -13.5138    0.0000 O   0  0
    6.8540  -12.2897    0.0000 C   0  0
    6.1299  -11.0655    0.0000 C   0  0
    7.5747  -11.8897    0.0000 C   0  0
    6.8540  -10.6586    0.0000 C   0  0
    7.5747  -11.0655    0.0000 C   0  0
    8.3057  -12.2897    0.0000 O   0  0
    6.8540   -9.8414    0.0000 O   0  0
    8.3057  -10.6586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  7  9  2  0
  8 11  1  0
 19 20  2  0
M  END
> <Source_Id>
C10107
HMDB02755
MYRICETIN
LMPK12110001
DB02375

> <Synonyms>
Myricetin
 3,5,7,3',4',5'-Hexahydroxyflavone
Myricetin
myricetin
LMPK12110001
Myricetin

> <Source>
KEGG_Compound
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Myricetin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <MMDid>
7102

> <Molecular_Formula>
C15H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.03757

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    6.2423  -12.8164    0.0000 C   0  0  1  0  0  0
    6.9534  -12.3924    0.0000 C   0  0  1  0  0  0
    6.2527  -13.6415    0.0000 O   0  0
    7.6715  -12.8036    0.0000 C   0  0  1  0  0  0
    6.9462  -11.5690    0.0000 O   0  0
    6.9693  -14.0439    0.0000 C   0  0  2  0  0  0
    7.6758  -13.6254    0.0000 C   0  0  2  0  0  0
    8.3809  -12.3826    0.0000 O   0  0
    6.9736  -14.8657    0.0000 C   0  0
    8.3937  -14.0325    0.0000 O   0  0
    5.4859  -12.3431    0.0000 O   0  0
    4.7807  -11.1044    0.0000 C   0  0
    4.7773  -11.9279    0.0000 C   0  0
    5.4973  -10.6906    0.0000 C   0  0
    4.0746  -10.6837    0.0000 O   0  0
    4.0677  -12.3341    0.0000 C   0  0
    6.2111  -11.1113    0.0000 C   0  0
    5.5008   -9.8672    0.0000 C   0  0
    3.3581  -11.0975    0.0000 C   0  0
    3.3546  -11.9245    0.0000 C   0  0
    4.0608  -13.1609    0.0000 O   0  0
    6.9276  -10.6975    0.0000 C   0  0
    6.2180   -9.4611    0.0000 C   0  0
    2.6449  -10.6803    0.0000 C   0  0
    2.6449  -12.3306    0.0000 C   0  0
    6.9310   -9.8741    0.0000 C   0  0
    7.6406  -11.1182    0.0000 O   0  0
    6.2214   -8.6376    0.0000 O   0  0
    1.9284  -11.0975    0.0000 C   0  0
    1.9284  -11.9245    0.0000 C   0  0
    2.6484  -13.1574    0.0000 O   0  0
    7.6475   -9.4680    0.0000 O   0  0
    1.2154  -10.6803    0.0000 O   0  0
  6  7  1  0
  1 11  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  6
  6  9  1  6
  7 10  1  1
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 11  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  1  0
 24 29  2  0
 25 30  2  0
 25 31  1  0
 26 32  1  0
 29 33  1  0
 19 20  2  0
 23 26  1  0
 29 30  1  0
M  END
> <Source_Id>
C10108

> <Synonyms>
Myricitrin
 Myricetin 3-O-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myricitrin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7103

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    0.5310   -0.0276    0.0000 C   0  0
   -0.1862    0.3862    0.0000 C   0  0
    0.5241   -0.8586    0.0000 C   0  0
    1.2483    0.3862    0.0000 O   0  0
   -0.1655    1.2138    0.0000 C   0  0  2  0  0  0
   -0.9069   -0.0276    0.0000 C   0  0
   -0.1862   -1.2690    0.0000 C   0  0
    1.2414   -1.2724    0.0000 C   0  0
    1.9621   -0.0345    0.0000 C   0  0
   -0.8690    1.6448    0.0000 C   0  0  1  0  0  0
    0.5586    1.6035    0.0000 O   0  0
   -0.9069   -0.8586    0.0000 C   0  0
   -1.6241    0.3897    0.0000 O   0  0
   -0.1862   -2.1000    0.0000 O   0  0
    1.9586   -0.8655    0.0000 C   0  0
    1.2379   -2.1034    0.0000 O   0  0
    2.6828    0.3793    0.0000 C   0  0
   -0.8483    2.4655    0.0000 C   0  0  2  0  0  0
   -1.5931    1.2483    0.0000 O   0  0
    0.5828    2.4310    0.0000 C   0  0
   -1.6207   -1.2690    0.0000 C   0  0  2  0  0  0
    2.6828    1.2069    0.0000 C   0  0
    3.3966   -0.0414    0.0000 C   0  0
   -0.1207    2.8621    0.0000 C   0  0  2  0  0  0
   -1.5517    2.8966    0.0000 O   0  0
   -2.3345   -0.8586    0.0000 O   0  0
   -1.6207   -2.0966    0.0000 C   0  0  1  0  0  0
    3.4034    1.6138    0.0000 C   0  0
    4.1172    0.3690    0.0000 C   0  0
   -0.1000    3.6862    0.0000 O   0  0
   -3.0517   -1.2690    0.0000 C   0  0  1  0  0  0
   -2.3345   -2.5069    0.0000 C   0  0  2  0  0  0
   -0.9069   -2.5069    0.0000 O   0  0
    4.1207    1.2000    0.0000 C   0  0
    3.4069    2.4414    0.0000 O   0  0
   -3.0517   -2.0966    0.0000 C   0  0  2  0  0  0
   -3.7655   -0.8586    0.0000 C   0  0
   -2.3345   -3.3310    0.0000 O   0  0
    4.8414    1.6103    0.0000 O   0  0
   -3.7655   -2.5069    0.0000 O   0  0
   -4.4793   -1.2690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  6
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 10 19  1  6
 11 20  1  0
 21 12  1  1
 17 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  1  1
 21 26  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 24 30  1  1
 26 31  1  0
 27 32  1  0
 27 33  1  6
 28 34  1  0
 28 35  1  0
 31 36  1  0
 31 37  1  1
 32 38  1  1
 34 39  1  0
 36 40  1  6
 37 41  1  0
  7 12  2  0
  9 15  2  0
 20 24  1  0
 29 34  2  0
 32 36  1  0
M  END
> <Source_Id>
C10109

> <Synonyms>
Neocarlinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neocarlinoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)c(O)c5

> <MMDid>
7104

> <Molecular_Formula>
C26H28O15

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.142825

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    0.6172    0.0345    0.0000 C   0  0
   -0.1000    0.4483    0.0000 C   0  0
    0.6103   -0.7966    0.0000 C   0  0
    1.3345    0.4483    0.0000 O   0  0
   -0.0793    1.2759    0.0000 C   0  0  2  0  0  0
   -0.8207    0.0345    0.0000 C   0  0
   -0.1000   -1.2069    0.0000 C   0  0
    1.3276   -1.2103    0.0000 C   0  0
    2.0483    0.0276    0.0000 C   0  0
   -0.7828    1.7069    0.0000 C   0  0  1  0  0  0
    0.6448    1.6655    0.0000 O   0  0
   -0.8207   -0.7966    0.0000 C   0  0
   -1.5379    0.4517    0.0000 O   0  0
   -0.1000   -2.0379    0.0000 O   0  0
    2.0448   -0.8034    0.0000 C   0  0
    1.3241   -2.0414    0.0000 O   0  0
    2.7690    0.4414    0.0000 C   0  0
   -0.7621    2.5276    0.0000 C   0  0  2  0  0  0
   -1.5069    1.3103    0.0000 O   0  0
    0.6690    2.4931    0.0000 C   0  0
   -1.5345   -1.2069    0.0000 C   0  0  2  0  0  0
    2.7690    1.2690    0.0000 C   0  0
    3.4828    0.0207    0.0000 C   0  0
   -0.0345    2.9241    0.0000 C   0  0  2  0  0  0
   -1.4655    2.9586    0.0000 O   0  0
   -2.2483   -0.7966    0.0000 O   0  0
   -1.5345   -2.0345    0.0000 C   0  0  1  0  0  0
    3.4897    1.6759    0.0000 C   0  0
    4.2034    0.4310    0.0000 C   0  0
   -0.0138    3.7483    0.0000 O   0  0
   -2.9655   -1.2069    0.0000 C   0  0  1  0  0  0
   -2.2483   -2.4448    0.0000 C   0  0  2  0  0  0
   -0.8207   -2.4448    0.0000 O   0  0
    4.2069    1.2621    0.0000 C   0  0
   -2.9655   -2.0345    0.0000 C   0  0  2  0  0  0
   -3.6793   -0.7966    0.0000 C   0  0
   -2.2483   -3.2690    0.0000 O   0  0
    4.9276    1.6724    0.0000 O   0  0
   -3.6793   -2.4448    0.0000 O   0  0
   -4.3931   -1.2069    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  6
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 10 19  1  6
 11 20  1  0
 21 12  1  1
 17 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  1  1
 21 26  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 24 30  1  1
 26 31  1  0
 27 32  1  0
 27 33  1  6
 28 34  1  0
 31 35  1  0
 31 36  1  1
 32 37  1  1
 34 38  1  0
 35 39  1  6
 36 40  1  0
  7 12  2  0
  9 15  2  0
 20 24  1  0
 29 34  2  0
 32 35  1  0
M  END
> <Source_Id>
C10110

> <Synonyms>
Neoschaftoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoschaftoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)cc5

> <MMDid>
7105

> <Molecular_Formula>
C26H28O14

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.14791

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.6931   -0.0310    0.0000 C   0  0
   -0.6966   -0.8586    0.0000 C   0  0
   -1.4069    0.3862    0.0000 C   0  0
    0.0276    0.3828    0.0000 O   0  0
   -1.4069   -1.2724    0.0000 C   0  0
    0.0207   -1.2724    0.0000 C   0  0
   -2.1241   -0.0310    0.0000 C   0  0
   -1.4069    1.2138    0.0000 O   0  0
    0.7448   -0.0345    0.0000 C   0  0
   -2.1241   -0.8586    0.0000 C   0  0
   -1.4069   -2.0966    0.0000 O   0  0
    0.7414   -0.8655    0.0000 C   0  0
    0.0172   -2.1000    0.0000 O   0  0
   -2.8379    0.3828    0.0000 O   0  0
   -2.1207    1.6241    0.0000 C   0  0
    1.4655    0.3793    0.0000 C   0  0
   -2.8379   -1.2724    0.0000 O   0  0
    2.1828   -0.0414    0.0000 C   0  0
    1.4655    1.2069    0.0000 C   0  0
   -3.5517   -0.8586    0.0000 C   0  0
    2.9035    0.3724    0.0000 C   0  0
    2.1862    1.6207    0.0000 C   0  0
    2.9035    1.2034    0.0000 C   0  0
    3.6207    1.6138    0.0000 O   0  0
    4.3345    1.2000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  7 10  1  0
  9 12  2  0
 22 23  1  0
M  END
> <Source_Id>
C10111

> <Synonyms>
Nevadensin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nevadensin

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(O)c(OC)c3O2

> <MMDid>
7106

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -0.6759   -0.9517    0.0000 C   0  0
   -0.6724   -0.1207    0.0000 C   0  0
   -1.3897   -1.3655    0.0000 C   0  0
    0.0414   -1.3690    0.0000 C   0  0
   -1.3897    0.2931    0.0000 C   0  0
    0.0483    0.2897    0.0000 O   0  0
   -2.1069   -0.9517    0.0000 C   0  0
   -1.3862   -2.1966    0.0000 O   0  0
    0.7621   -0.9552    0.0000 C   0  0
    0.0379   -2.2000    0.0000 O   0  0
   -2.1069   -0.1207    0.0000 C   0  0
   -1.3862    1.1207    0.0000 O   0  0
    0.7655   -0.1276    0.0000 C   0  0
   -2.8241   -1.3655    0.0000 O   0  0
   -2.1034   -2.6103    0.0000 C   0  0
   -2.8241    0.2931    0.0000 O   0  0
   -2.1069    1.5379    0.0000 C   0  0
    1.4862    0.2828    0.0000 C   0  0
   -3.5414   -0.9517    0.0000 C   0  0
   -3.5379   -0.1207    0.0000 C   0  0
    1.4862    1.1103    0.0000 C   0  0
    2.2000   -0.1345    0.0000 C   0  0
    2.2069    1.5241    0.0000 C   0  0
    2.9172    0.2759    0.0000 C   0  0
    2.9207    1.1035    0.0000 C   0  0
    2.2103    2.3517    0.0000 O   0  0
    3.6414    1.5172    0.0000 O   0  0
    2.9276    2.7621    0.0000 C   0  0
    4.3552    1.1035    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
  7 11  1  0
  9 13  2  0
 24 25  2  0
M  END
> <Source_Id>
C10112

> <Synonyms>
Nobiletin
 Hexamethoxyflavone
 5,6,7,8,3',4'-Hexamethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nobiletin

> <Canonical_Smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
7107

> <Molecular_Formula>
C21H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.13147

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.7207   -0.7414    0.0000 C   0  0
   -0.7172    0.0862    0.0000 C   0  0
   -0.0069   -1.1586    0.0000 C   0  0
   -1.4345   -1.1552    0.0000 C   0  0
    0.0000    0.5000    0.0000 O   0  0
   -1.4345    0.5034    0.0000 C   0  0
    0.7138   -0.7483    0.0000 C   0  0
   -0.0103   -1.9862    0.0000 O   0  0
   -2.1552   -0.7414    0.0000 C   0  0
   -1.4345   -1.9828    0.0000 O   0  0
    0.7172    0.0793    0.0000 C   0  0
   -2.1552    0.0862    0.0000 C   0  0
   -1.4345    1.3310    0.0000 O   0  0
    1.4379    0.4931    0.0000 C   0  0
   -2.8690    0.5034    0.0000 O   0  0
    2.1552    0.0724    0.0000 C   0  0
    1.4414    1.3207    0.0000 C   0  0
    2.8690    0.4862    0.0000 C   0  0
    2.1621    1.7310    0.0000 C   0  0
    2.8724    1.3138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
  7 11  2  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10113

> <Synonyms>
Norwogonin
 5,7,8-Trihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norwogonin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1O)c3ccccc3

> <MMDid>
7108

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    2.2713  -10.4707    0.0000 C   0  0  2  0  0  0
    2.2713  -11.2957    0.0000 C   0  0  2  0  0  0
    2.9875  -11.7082    0.0000 C   0  0  1  0  0  0
    3.6995  -11.2957    0.0000 O   0  0
    3.6995  -10.4707    0.0000 C   0  0  1  0  0  0
    2.9875  -10.0582    0.0000 C   0  0  1  0  0  0
    2.9885  -12.5332    0.0000 C   0  0
    3.7057  -12.9504    0.0000 C   0  0
    3.7023  -13.7815    0.0000 C   0  0
    4.4264  -12.5366    0.0000 O   0  0
    2.2712  -12.9504    0.0000 C   0  0
    4.4195  -14.1953    0.0000 C   0  0
    2.9885  -14.1918    0.0000 C   0  0
    5.1436  -12.9573    0.0000 C   0  0
    2.2712  -13.7815    0.0000 C   0  0
    1.5540  -12.5332    0.0000 O   0  0
    5.1402  -13.7884    0.0000 C   0  0
    4.4161  -15.0263    0.0000 O   0  0
    2.9919  -15.0228    0.0000 O   0  0
    5.8643  -12.5435    0.0000 C   0  0
    5.8643  -11.7159    0.0000 C   0  0
    6.5781  -12.9642    0.0000 C   0  0
    6.5850  -11.3056    0.0000 C   0  0
    7.2954  -12.5504    0.0000 C   0  0
    7.2988  -11.7228    0.0000 C   0  0
    6.5885  -10.4780    0.0000 O   0  0
    8.0195  -11.3125    0.0000 O   0  0
    1.5570  -11.7086    0.0000 O   0  0
    1.5570  -10.0578    0.0000 O   0  0
    2.9885   -9.2332    0.0000 O   0  0
    4.4143  -10.0587    0.0000 C   0  0
    4.4149   -9.2337    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 25 27  1  0
 13 15  2  0
 14 17  2  0
 24 25  2  0
  8  7  1  0
  8  9  2  0
  8 10  1  0
  5  6  1  0
  2 28  1  6
  6  1  1  0
  1 29  1  1
  6 30  1  6
  3  7  1  1
  5 31  1  1
  1  2  1  0
 31 32  1  0
M  END
> <Source_Id>
C10114

> <Synonyms>
Orientin
 Luteolin 8-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orientin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4

> <MMDid>
7109

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    0.2207    0.0655    0.0000 C   0  0
    0.9379    0.4759    0.0000 C   0  0
    0.2172   -0.7621    0.0000 C   0  0
   -0.4931    0.4828    0.0000 O   0  0
    1.6552    0.0586    0.0000 C   0  0
    0.9414    1.3035    0.0000 C   0  0
   -0.5000   -1.1759    0.0000 C   0  0
    0.9310   -1.1828    0.0000 O   0  0
   -1.2138    0.0724    0.0000 C   0  0
    2.3759    0.4690    0.0000 C   0  0
    1.6483   -0.7724    0.0000 O   0  0
    1.6621    1.7172    0.0000 C   0  0
   -1.2172   -0.7552    0.0000 C   0  0
   -0.5034   -2.0069    0.0000 O   0  0
    0.9276   -2.0103    0.0000 C   0  0
   -1.9310    0.4862    0.0000 C   0  0
    2.3793    1.2966    0.0000 C   0  0
    1.6655    2.5448    0.0000 O   0  0
   -1.9310   -1.1724    0.0000 C   0  0
   -2.6517    0.0724    0.0000 C   0  0
    3.1000    1.7103    0.0000 O   0  0
   -2.6517   -0.7552    0.0000 C   0  0
   -1.9276   -2.0035    0.0000 O   0  0
   -3.3690    0.4862    0.0000 O   0  0
    3.8172    1.2897    0.0000 C   0  0
   -4.0862    0.0724    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 12 18  1  0
 13 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 24 26  1  0
  9 13  2  0
 12 17  1  0
 20 22  1  0
M  END
> <Source_Id>
C10115

> <Synonyms>
Oxyayanin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxyayanin A

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3cc(O)c(OC)cc3O

> <MMDid>
7110

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -1.0552   -0.7931    0.0000 C   0  0
   -1.0517    0.0379    0.0000 C   0  0
   -0.3379   -1.2069    0.0000 C   0  0
   -1.7655   -1.2034    0.0000 C   0  0
   -0.3310    0.4517    0.0000 O   0  0
   -1.7655    0.4517    0.0000 C   0  0
    0.3828   -0.8000    0.0000 C   0  0
   -0.3414   -2.0345    0.0000 O   0  0
   -2.4828   -0.7931    0.0000 C   0  0
   -1.7655   -2.0310    0.0000 O   0  0
    0.3862    0.0310    0.0000 C   0  0
   -2.4828    0.0379    0.0000 C   0  0
    1.0966   -1.2138    0.0000 O   0  0
   -3.1966   -1.2069    0.0000 O   0  0
    1.1069    0.4448    0.0000 C   0  0
   -3.2000    0.4483    0.0000 O   0  0
    1.8103   -0.8069    0.0000 C   0  0
    1.1069    1.2724    0.0000 C   0  0
    1.8241    0.0241    0.0000 C   0  0
   -3.9138    0.0345    0.0000 C   0  0
    1.8276    1.6862    0.0000 C   0  0
    2.5448    0.4379    0.0000 C   0  0
    2.5448    1.2690    0.0000 C   0  0
    1.8276    2.5103    0.0000 O   0  0
    3.2621    1.6793    0.0000 O   0  0
    3.9759    1.2655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  2  0
 19 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
  7 11  2  0
  9 12  1  0
 22 23  2  0
M  END
> <Source_Id>
C10116

> <Synonyms>
Oxyayanin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxyayanin B

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)c(O)c(O)c2C1=O)c3ccc(OC)c(O)c3

> <MMDid>
7111

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    0.3172   -0.0828    0.0000 C   0  0
    1.0379    0.3276    0.0000 C   0  0
    0.3138   -0.9103    0.0000 C   0  0
   -0.4000    0.3345    0.0000 O   0  0
    1.0379    1.1552    0.0000 C   0  0
    1.7517   -0.0897    0.0000 C   0  0
   -0.4069   -1.3241    0.0000 C   0  0
    1.0310   -1.3310    0.0000 O   0  0
   -1.1207   -0.0759    0.0000 C   0  0
    1.7586    1.5690    0.0000 C   0  0
    2.4690    0.3207    0.0000 C   0  0
   -1.1241   -0.9034    0.0000 C   0  0
   -0.4103   -2.1552    0.0000 O   0  0
    1.7517   -0.9172    0.0000 C   0  0
   -1.8345    0.3379    0.0000 C   0  0
    2.4724    1.1483    0.0000 C   0  0
    1.7621    2.3966    0.0000 O   0  0
   -1.8345   -1.3207    0.0000 C   0  0
   -2.5552   -0.0759    0.0000 C   0  0
    3.1931    1.5621    0.0000 O   0  0
    2.4793    2.8069    0.0000 C   0  0
   -2.5552   -0.9034    0.0000 C   0  0
   -1.8345   -2.1517    0.0000 O   0  0
   -3.2690    0.3379    0.0000 O   0  0
   -3.9897   -0.0759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 12 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 24 25  1  0
  9 12  2  0
 11 16  2  0
 19 22  1  0
M  END
> <Source_Id>
C10117

> <Synonyms>
Pachypodol
 Quercetin 3,7,3'-trimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pachypodol

> <Canonical_Smiles>
COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(O)c(OC)c3

> <MMDid>
7112

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   -0.8138   -0.7379    0.0000 C   0  0
   -0.8103    0.0897    0.0000 C   0  0
   -1.5276   -1.1517    0.0000 C   0  0
   -0.0966   -1.1552    0.0000 C   0  0
   -0.0897    0.5034    0.0000 O   0  0
   -1.5276    0.5069    0.0000 C   0  0
   -2.2414   -0.7379    0.0000 C   0  0
   -1.5241   -1.9759    0.0000 O   0  0
    0.6241   -0.7448    0.0000 C   0  0
   -0.1000   -1.9793    0.0000 O   0  0
    0.6276    0.0828    0.0000 C   0  0
   -2.2414    0.0897    0.0000 C   0  0
   -2.9552   -1.1517    0.0000 O   0  0
    1.3345   -1.1621    0.0000 O   0  0
    1.3483    0.4966    0.0000 C   0  0
   -2.9586    0.5000    0.0000 O   0  0
   -3.6724   -0.7379    0.0000 C   0  0
    1.3483    1.3276    0.0000 C   0  0
    2.0655    0.0793    0.0000 C   0  0
    2.0690    1.7414    0.0000 C   0  0
    2.7828    0.4931    0.0000 C   0  0
    2.7862    1.3241    0.0000 C   0  0
    2.0690    2.5655    0.0000 O   0  0
    3.5034    1.7345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
  7 12  1  0
  9 11  2  0
 21 22  2  0
M  END
> <Source_Id>
C10118

> <Synonyms>
Patuletin
 Quercetagetin 6-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patuletin

> <Canonical_Smiles>
COc1c(O)cc2OC(=C(O)C(=O)c2c1O)c3ccc(O)c(O)c3

> <MMDid>
7113

> <Molecular_Formula>
C16H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.05322

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.7552   -0.8207    0.0000 C   0  0
   -0.7517    0.0069    0.0000 C   0  0
   -1.4655   -1.2379    0.0000 C   0  0
   -0.0379   -1.2414    0.0000 C   0  0
   -0.0310    0.4172    0.0000 O   0  0
   -1.4655    0.4207    0.0000 C   0  0
   -2.1862   -0.8207    0.0000 C   0  0
   -1.4655   -2.0690    0.0000 O   0  0
    0.6828   -0.8276    0.0000 C   0  0
   -0.0414   -2.0724    0.0000 O   0  0
    0.6862    0.0000    0.0000 C   0  0
   -2.1862    0.0069    0.0000 C   0  0
   -2.9000   -1.2379    0.0000 O   0  0
    1.4069    0.4103    0.0000 C   0  0
   -2.9000    0.4207    0.0000 O   0  0
    1.4069    1.2379    0.0000 C   0  0
    2.1207   -0.0069    0.0000 C   0  0
   -3.6207    0.0069    0.0000 C   0  0
    2.1276    1.6517    0.0000 C   0  0
    2.8379    0.4034    0.0000 C   0  0
    2.8414    1.2310    0.0000 C   0  0
    2.1310    2.4793    0.0000 O   0  0
    3.5621    1.6448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  7 12  1  0
  9 11  2  0
 20 21  2  0
M  END
> <Source_Id>
C10119

> <Synonyms>
Pedalitin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pedalitin

> <Canonical_Smiles>
COc1cc2OC(=CC(=O)c2c(O)c1O)c3ccc(O)c(O)c3

> <MMDid>
7114

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.9690    0.0517    0.0000 C   0  0
   -0.9690   -0.7586    0.0000 C   0  0
   -0.2448    0.4690    0.0000 O   0  0
   -1.6828    0.4690    0.0000 C   0  0
   -0.2448   -1.1828    0.0000 C   0  0
   -1.6828   -1.1828    0.0000 C   0  0
    0.4724    0.0517    0.0000 C   0  0
   -2.3966    0.0517    0.0000 C   0  0
    0.4724   -0.7586    0.0000 C   0  0
   -0.2448   -2.0172    0.0000 O   0  0
   -2.3966   -0.7586    0.0000 C   0  0
   -1.6828   -2.0172    0.0000 O   0  0
    1.1759    0.4690    0.0000 C   0  0
   -3.1310    0.4552    0.0000 O   0  0
    1.1897   -1.1690    0.0000 O   0  0
   -3.1138   -1.1690    0.0000 C   0  0
    1.1759    1.2828    0.0000 C   0  0
    1.8931    0.0517    0.0000 C   0  0
    1.8931    1.7035    0.0000 C   0  0
    2.6138    0.4690    0.0000 C   0  0
    2.6138    1.2828    0.0000 C   0  0
    1.8931    2.5241    0.0000 O   0  0
    3.3483    1.6759    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  2  0
 13 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
  7  9  2  0
  8 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C10120

> <Synonyms>
Pinoquercetin
 6-C-Methylquercetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinoquercetin

> <Canonical_Smiles>
Cc1c(O)cc2OC(=C(O)C(=O)c2c1O)c3ccc(O)c(O)c3

> <MMDid>
7115

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -0.8724   -0.7207    0.0000 C   0  0
   -0.8724    0.1172    0.0000 C   0  0
   -0.1517   -1.1310    0.0000 C   0  0
   -1.5828   -1.1310    0.0000 C   0  0
   -0.1517    0.5276    0.0000 O   0  0
   -1.5828    0.5276    0.0000 C   0  0
    0.5621   -0.7034    0.0000 C   0  0
   -0.1517   -1.9552    0.0000 O   0  0
   -2.3000   -0.7034    0.0000 C   0  0
   -1.5828   -1.9552    0.0000 O   0  0
    0.5621    0.0966    0.0000 C   0  0
   -2.3000    0.0966    0.0000 C   0  0
   -1.5828    1.3483    0.0000 O   0  0
    1.2828    0.5138    0.0000 C   0  0
    1.2828    1.3483    0.0000 C   0  0
    2.0035    0.0966    0.0000 C   0  0
    1.9897    1.7621    0.0000 C   0  0
    2.7241    0.5138    0.0000 C   0  0
    2.7241    1.3483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7 11  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10121

> <Synonyms>
Primetin
 5,8-Dihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Primetin

> <Canonical_Smiles>
Oc1ccc(O)c2C(=O)C=C(Oc12)c3ccccc3

> <MMDid>
7116

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.9690    0.0586    0.0000 C   0  0
   -0.9724   -0.7690    0.0000 C   0  0
   -0.2483    0.4724    0.0000 O   0  0
   -1.6862    0.4759    0.0000 C   0  0
   -0.2552   -1.1862    0.0000 C   0  0
   -1.6862   -1.1828    0.0000 C   0  0
    0.4690    0.0517    0.0000 C   0  0
   -2.4000    0.0586    0.0000 C   0  0
    0.4655   -0.7759    0.0000 C   0  0
   -0.2586   -2.0103    0.0000 O   0  0
   -2.4000   -0.7690    0.0000 C   0  0
   -1.6828   -2.0069    0.0000 O   0  0
    1.1897    0.4655    0.0000 C   0  0
   -3.1172    0.4690    0.0000 O   0  0
    1.1759   -1.1931    0.0000 O   0  0
   -3.1138   -1.1828    0.0000 O   0  0
    1.1897    1.2966    0.0000 C   0  0
    1.9069    0.0483    0.0000 C   0  0
    1.9103    1.7103    0.0000 C   0  0
    2.6241    0.4621    0.0000 C   0  0
    2.6276    1.2931    0.0000 C   0  0
    1.9103    2.5345    0.0000 O   0  0
    3.3448    1.7035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  7  9  2  0
  8 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C10122

> <Synonyms>
Quercetagetin
 6-Hydroxyquercetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetagetin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)c(O)c(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
7117

> <Molecular_Formula>
C15H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.03757

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    0.9759    1.0862    0.0000 C   0  0
    1.6931    1.5000    0.0000 C   0  0  2  0  0  0
    0.9759    0.2586    0.0000 C   0  0
    0.2586    1.5035    0.0000 C   0  0
    1.6931    2.3276    0.0000 C   0  0
    2.4103    1.0828    0.0000 N   0  0
    0.2552   -0.1552    0.0000 N   0  0
   -0.4586    1.0897    0.0000 C   0  0
    2.4103    2.7414    0.0000 C   0  0
    3.1310    1.5000    0.0000 C   0  0
    0.2586   -0.9759    0.0000 C   0  0
   -0.4586    0.2586    0.0000 C   0  0
    3.1310    2.3276    0.0000 C   0  0
   -0.4552   -1.3862    0.0000 C   0  0
    0.9793   -1.3862    0.0000 O   0  0
   -1.1690   -0.9724    0.0000 C   0  0
   -1.8862   -1.3828    0.0000 C   0  0
   -1.8828   -2.2138    0.0000 C   0  0
   -2.6069   -0.9690    0.0000 C   0  0
   -2.6000   -2.6276    0.0000 C   0  0
   -3.3241   -1.3897    0.0000 C   0  0
   -3.3207   -2.2207    0.0000 C   0  0
  2  1  1  6
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
  8 12  1  0
 10 13  1  0
 21 22  1  0
M  END
> <Source_Id>
C10123

> <Synonyms>
Adenocarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenocarpine

> <Canonical_Smiles>
O=C(\C=C\c1ccccc1)N2CCCC(=C2)[C@@H]3CCCCN3

> <MMDid>
7118

> <Molecular_Formula>
C19H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.188863

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   -0.3310   -0.3828    0.0000 N   0  0
   -0.3345    0.4414    0.0000 C   0  0  2  0  0  0
    0.4517   -0.6345    0.0000 C   0  0  1  0  0  0
   -1.1172   -0.6414    0.0000 C   0  0
    0.4483    0.7000    0.0000 C   0  0  2  0  0  0
   -1.1207    0.6966    0.0000 C   0  0  2  0  0  0
    0.9345    0.0345    0.0000 C   0  0  2  0  0  0
    0.4483   -1.4552    0.0000 C   0  0
   -1.6069    0.0241    0.0000 C   0  0
    0.4448    1.5276    0.0000 O   0  0
   -1.1276    1.5241    0.0000 O   0  0
    1.7552    0.0345    0.0000 O   0  0
    1.1586   -1.8690    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  1
  6 11  1  6
  7 12  1  6
  8 13  1  0
  5  7  1  0
  6  9  1  0
M  END
> <Source_Id>
C10124

> <Synonyms>
Alexine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alexine

> <Canonical_Smiles>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12

> <MMDid>
7119

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
   -0.1414    0.3034    0.0000 C   0  0
    0.5759    0.7138    0.0000 C   0  0  1  0  0  0
   -0.1448   -0.5241    0.0000 C   0  0
   -0.8621    0.7172    0.0000 C   0  0
    0.5759    1.5414    0.0000 C   0  0
    1.2897    0.3000    0.0000 N   0  0
   -0.8621   -0.9414    0.0000 N   0  0
   -1.5793    0.3069    0.0000 C   0  0
    1.2897    1.9586    0.0000 C   0  0
    2.0069    0.7138    0.0000 C   0  0
   -1.5793   -0.5241    0.0000 C   0  0
   -0.8586   -1.7621    0.0000 C   0  0
    2.0069    1.5414    0.0000 C   0  0
   -1.5759   -2.1724    0.0000 C   0  0
   -0.1379   -2.1724    0.0000 O   0  0
  2  1  1  1
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  2  0
  8 11  1  0
 10 13  1  0
M  END
> <Source_Id>
C10125

> <Synonyms>
Ammodendrine
 Spherocarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ammodendrine

> <Canonical_Smiles>
CC(=O)N1CCCC(=C1)[C@H]2CCCCN2

> <MMDid>
7120

> <Molecular_Formula>
C12H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.157563

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   -0.3552   -0.2069    0.0000 C   0  0
    0.3552    0.2069    0.0000 C   0  0  2  0  0  0
   -1.0759    0.2069    0.0000 C   0  0
   -0.3552   -1.0345    0.0000 C   0  0
    0.3552    1.0345    0.0000 C   0  0
    1.0759   -0.2069    0.0000 N   0  0
   -1.7931   -0.2069    0.0000 C   0  0
   -1.0759   -1.4517    0.0000 N   0  0
    1.0759    1.4517    0.0000 C   0  0
    1.7931    0.2069    0.0000 C   0  0
   -1.7931   -1.0345    0.0000 C   0  0
    1.7931    1.0345    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  8 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C10126
HMDB04476

> <Synonyms>
Anatabine
 (-)-Anatabine
Anatabine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Anatabine

> <Canonical_Smiles>
C1N[C@@H](CC=C1)c2cccnc2

> <MMDid>
7121

> <Molecular_Formula>
C10H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.100048

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.0000   -0.1103    0.0000 C   0  0
   -0.7172   -0.5241    0.0000 C   0  0
    0.0000    0.7207    0.0000 C   0  0
    0.7207   -0.5276    0.0000 O   0  0
   -1.4345   -0.1069    0.0000 C   0  0
   -0.7172   -1.3552    0.0000 C   0  0
    0.7207    1.1310    0.0000 C   0  0
    1.4379   -0.1103    0.0000 C   0  0
   -2.1552   -0.5241    0.0000 C   0  0
   -1.4345   -1.7655    0.0000 N   0  0
    1.4379    0.7207    0.0000 C   0  0
    0.7172    1.9586    0.0000 O   0  0
    2.1483   -0.5276    0.0000 O   0  0
   -2.1552   -1.3552    0.0000 C   0  0
    1.4345    2.3793    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 12 15  1  0
  8 11  1  0
 10 14  2  0
M  END
> <Source_Id>
C10127

> <Synonyms>
Anibine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anibine

> <Canonical_Smiles>
COC1=CC(=O)OC(=C1)c2cccnc2

> <MMDid>
7122

> <Molecular_Formula>
C11H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.058244

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    0.2172    0.2897    0.0000 C   0  0
    0.2172   -0.5379    0.0000 C   0  0
   -0.5000    0.7034    0.0000 C   0  0
    0.9310    0.7034    0.0000 C   0  0
   -0.5000   -0.9552    0.0000 N   0  0
   -1.2172    0.2897    0.0000 C   0  0
    1.6483    0.2966    0.0000 O   0  0
    0.9276    1.5310    0.0000 O   0  0
   -1.2172   -0.5379    0.0000 C   0  0
   -0.5069   -1.7828    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6  9  1  0
M  END
> <Source_Id>
C10128

> <Synonyms>
Arecaidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arecaidine

> <Canonical_Smiles>
CN1CCC=C(C1)C(=O)O

> <MMDid>
7123

> <Molecular_Formula>
C7H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.078979

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0034    0.2276    0.0000 C   0  0
    0.0034   -0.6034    0.0000 C   0  0
   -0.7138    0.6379    0.0000 C   0  0
    0.7138    0.6379    0.0000 C   0  0
   -0.7138   -1.0207    0.0000 N   0  0
   -1.4310    0.2276    0.0000 C   0  0
    1.4310    0.2310    0.0000 O   0  0
    0.7103    1.4690    0.0000 O   0  0
   -1.4310   -0.6034    0.0000 C   0  0
   -0.7207   -1.8483    0.0000 C   0  0
    2.1483    0.6483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  7 11  1  0
  6  9  1  0
M  END
> <Source_Id>
C10129
DB04365

> <Synonyms>
Arecoline
Arecoline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Arecoline

> <Canonical_Smiles>
COC(=O)C1=CCCN(C)C1

> <MMDid>
7124

> <Molecular_Formula>
C8H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.094629

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   10.7724  -10.5236    0.0000 C   0  0  2  0  0  0
    9.7927  -10.9008    0.0000 C   0  0
   11.5004  -10.8794    0.0000 N   0  0
   10.7893   -9.6539    0.0000 C   0  0
    9.8168  -11.7290    0.0000 C   0  0
    9.0643  -10.5069    0.0000 C   0  0
   12.2081  -10.4719    0.0000 C   0  0
   11.6288  -11.6974    0.0000 C   0  0
   11.4970   -9.2435    0.0000 C   0  0
   10.2514  -12.2846    0.0000 C   0  0
    9.1092  -12.1566    0.0000 C   0  0
    8.3643  -10.9421    0.0000 C   0  0
   12.2081   -9.6539    0.0000 C   0  0  2  0  0  0
   11.1561  -12.3051    0.0000 C   0  0
   12.4115  -11.9078    0.0000 O   0  0
    8.3885  -11.7669    0.0000 C   0  0
   12.9122   -9.2504    0.0000 C   0  0  2  0  0  0
   13.6198   -9.6573    0.0000 N   0  0
   12.9122   -8.4324    0.0000 C   0  0
   14.3275   -9.2504    0.0000 C   0  0
   13.6164  -10.4753    0.0000 C   0  0
   13.6198   -8.0249    0.0000 C   0  0
   14.3275   -8.4324    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
 13  7  1  6
  8 14  1  0
  8 15  2  0
 11 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  9 13  1  0
 10 14  2  0
 12 16  1  0
 22 23  1  0
M  END
> <Source_Id>
C10130

> <Synonyms>
Astrocasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Astrocasine

> <Canonical_Smiles>
CN1CCCC[C@@H]1[C@H]2CC[C@H]3N(C2)C(=O)C=Cc4ccccc34

> <MMDid>
7125

> <Molecular_Formula>
C20H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.204513

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    9.2432   -9.5902    0.0000 C   0  0
    8.2552   -9.9716    0.0000 C   0  0
    9.9796   -9.9503    0.0000 N   0  0
    9.2602   -8.7122    0.0000 C   0  0
    8.2793  -10.8082    0.0000 C   0  0
    7.5185   -9.5736    0.0000 C   0  0
   10.6956   -9.5385    0.0000 C   0  0
   10.1038  -10.7766    0.0000 C   0  0
    9.9762   -8.2977    0.0000 C   0  0
    8.7139  -11.3680    0.0000 C   0  0
    7.5634  -11.2400    0.0000 C   0  0
    6.8102  -10.0129    0.0000 C   0  0
   10.6956   -8.7122    0.0000 C   0  0  1  0  0  0
    9.6311  -11.3884    0.0000 C   0  0
   10.8990  -10.9911    0.0000 O   0  0
    6.8344  -10.8461    0.0000 C   0  0
   11.4039   -8.3046    0.0000 C   0  0  2  0  0  0
   12.1198   -8.7156    0.0000 N   0  0
   11.4039   -7.4783    0.0000 C   0  0
   12.8316   -8.3046    0.0000 C   0  0
   12.1198   -7.0665    0.0000 C   0  0
   12.8316   -7.4783    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
 13  7  1  1
  8 14  1  0
  8 15  2  0
 11 16  2  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  9 13  1  0
 10 14  2  0
 12 16  1  0
 21 22  1  0
M  END
> <Source_Id>
C10131

> <Synonyms>
Astrophylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Astrophylline

> <Canonical_Smiles>
O=C(\C=C/c1ccccc1)N2CCC[C@H](C2)[C@H]3CCCCN3

> <MMDid>
7126

> <Molecular_Formula>
C19H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.204513

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   -0.3310   -0.3828    0.0000 N   0  0
   -0.3345    0.4414    0.0000 C   0  0  1  0  0  0
    0.4517   -0.6345    0.0000 C   0  0  1  0  0  0
   -1.1172   -0.6414    0.0000 C   0  0
    0.4483    0.7000    0.0000 C   0  0  2  0  0  0
   -1.1207    0.6966    0.0000 C   0  0  2  0  0  0
    0.9345    0.0345    0.0000 C   0  0  2  0  0  0
    0.4483   -1.4552    0.0000 C   0  0
   -1.6069    0.0241    0.0000 C   0  0
    0.4448    1.5276    0.0000 O   0  0
   -1.1276    1.5241    0.0000 O   0  0
    1.7552    0.0345    0.0000 O   0  0
    1.1586   -1.8690    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  1
  6 11  1  6
  7 12  1  6
  8 13  1  0
  5  7  1  0
  6  9  1  0
M  END
> <Source_Id>
C10132

> <Synonyms>
Australine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Australine

> <Canonical_Smiles>
OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12

> <MMDid>
7127

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   16.4898  -16.1020    0.0000 C   0  0
   16.1932  -15.3254    0.0000 C   0  0
   15.8408  -16.6199    0.0000 N   0  0
   15.3650  -15.3668    0.0000 C   0  0
   15.1512  -16.1676    0.0000 C   0  0
   16.6433  -14.6298    0.0000 C   0  0
   17.4713  -14.6738    0.0000 N   0  0
   16.2695  -13.8902    0.0000 N   0  0
  2  4  1  0
  3  5  1  0
  4  5  2  0
  2  6  1  0
  1  2  2  0
  6  7  1  0
  1  3  1  0
  6  8  2  0
M  END
> <Source_Id>
C10133

> <Synonyms>
Brunfelsamidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brunfelsamidine

> <Canonical_Smiles>
NC(=N)c1cc[nH]c1

> <MMDid>
7128

> <Molecular_Formula>
C5H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.063997

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   17.3863  -14.5559    0.0000 C   0  0  2  0  0  0
   17.3863  -15.3793    0.0000 C   0  0  2  0  0  0
   18.1029  -14.1387    0.0000 O   0  0
   16.6725  -14.1387    0.0000 C   0  0
   18.1029  -15.7889    0.0000 C   0  0  1  0  0  0
   16.6656  -15.7855    0.0000 O   0  0
   18.8160  -14.5559    0.0000 C   0  0  1  0  0  0
   15.9595  -14.5525    0.0000 O   0  0
   18.8160  -15.3793    0.0000 C   0  0  2  0  0  0
   18.0960  -16.6158    0.0000 O   0  0
   19.5255  -14.1352    0.0000 O   0  0
   15.2464  -14.1352    0.0000 C   0  0
   19.5255  -15.7889    0.0000 O   0  0
   14.5367  -14.5490    0.0000 C   0  0
   15.2430  -13.3117    0.0000 O   0  0
   13.8203  -14.1318    0.0000 C   0  0
   14.5402  -15.3759    0.0000 C   0  0
   13.1072  -14.5490    0.0000 C   0  0
   13.8237  -15.7855    0.0000 N   0  0
   13.1072  -15.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  6
  8 12  1  0
  9 13  1  6
 12 14  1  0
 12 15  2  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C10134

> <Synonyms>
Buchananine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Buchananine

> <Canonical_Smiles>
O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
7129

> <Molecular_Formula>
C12H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.084854

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    3.2241    0.1966    0.0000 C   0  0  2  0  0  0
    3.2276    1.0276    0.0000 C   0  0  1  0  0  0
    2.5035   -0.2103    0.0000 C   0  0
    3.9345   -0.2138    0.0000 O   0  0
    2.5103    1.4483    0.0000 N   0  0
    3.9379    1.4517    0.0000 C   0  0
    1.7862    0.2034    0.0000 C   0  0
    3.9345   -1.0379    0.0000 C   0  0
    1.7897    1.0345    0.0000 C   0  0  1  0  0  0
    3.2172   -1.4483    0.0000 C   0  0
    4.6517   -1.4552    0.0000 O   0  0
    1.0724    1.4517    0.0000 C   0  0
    2.5035   -1.0345    0.0000 C   0  0
    0.3552    1.0345    0.0000 C   0  0
    1.7862   -1.4448    0.0000 C   0  0
   -0.3552    1.4517    0.0000 C   0  0
    1.0690   -1.0276    0.0000 C   0  0
   -1.0724    1.0345    0.0000 C   0  0
    0.3517   -1.4414    0.0000 C   0  0
   -1.7897    1.4517    0.0000 C   0  0
   -0.3621   -1.0241    0.0000 C   0  0
   -2.5069    1.0345    0.0000 C   0  0
   -1.0690   -1.4483    0.0000 C   0  0
   -3.2241    1.4517    0.0000 C   0  0
   -1.7828   -1.0345    0.0000 C   0  0  1  0  0  0
   -3.9379    1.0345    0.0000 C   0  0
   -2.5000   -1.4483    0.0000 N   0  0
   -1.7828   -0.2034    0.0000 C   0  0
   -3.9379    0.2069    0.0000 O   0  0
   -4.6621    1.4517    0.0000 O   0  0
   -3.2172   -1.0345    0.0000 C   0  0  2  0  0  0
   -2.5000    0.2069    0.0000 C   0  0
   -3.2172   -0.2034    0.0000 C   0  0  2  0  0  0
   -3.9379   -1.4448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  1
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 23  1  1
 24 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 33 29  1  1
 31 34  1  1
  7  9  1  0
 31 33  1  0
 32 33  1  0
M  END
> <Source_Id>
C10135

> <Synonyms>
Carpaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carpaine

> <Canonical_Smiles>
C[C@@H]1N[C@@H]2CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O[C@H]1CC2)N[C@H]3C

> <MMDid>
7130

> <Molecular_Formula>
C28H50N2O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.377058

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   12.4592  -15.0805    0.0000 C   0  0  2  0  0  0
   11.7454  -14.6633    0.0000 N   0  0
   12.4592  -15.9115    0.0000 C   0  0
   13.1730  -14.6633    0.0000 C   0  0
   11.0247  -15.0805    0.0000 C   0  0  1  0  0  0
   11.7454  -16.3219    0.0000 C   0  0
   13.8902  -15.0805    0.0000 C   0  0
   11.0247  -15.9115    0.0000 C   0  0  1  0  0  0
   10.3040  -14.6701    0.0000 C   0  0
   14.6074  -14.6701    0.0000 C   0  0
   10.3040  -16.3219    0.0000 O   0  0
   15.3247  -15.0839    0.0000 C   0  0
   16.0350  -14.6736    0.0000 C   0  0
   16.7523  -15.0908    0.0000 C   0  0
   17.4695  -14.6770    0.0000 C   0  0
   18.1867  -15.0943    0.0000 C   0  0
   18.9040  -14.6805    0.0000 C   0  0
   19.6212  -15.0977    0.0000 C   0  0
   20.3350  -14.6805    0.0000 C   0  0
   21.0523  -15.0977    0.0000 C   0  0
   20.3316  -13.8529    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  7 10  1  0
  8 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  6  8  1  0
M  END
> <Source_Id>
C10136

> <Synonyms>
Cassine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cassine

> <Canonical_Smiles>
C[C@H]1N[C@@H](CCCCCCCCCCC(=O)C)CC[C@H]1O

> <MMDid>
7131

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    0.0034   -0.0621    0.0000 C   0  0
   -0.7690    0.2345    0.0000 C   0  0  2  0  0  0
    0.7241    0.3483    0.0000 C   0  0
   -0.0034   -0.8897    0.0000 C   0  0
   -0.9828    1.0379    0.0000 C   0  0  2  0  0  0
   -1.4690   -0.2138    0.0000 N   0  0
    1.4379   -0.0690    0.0000 C   0  0
    0.7138   -1.3103    0.0000 C   0  0
   -1.8103    1.0793    0.0000 C   0  0  1  0  0  0
   -0.3966    1.6310    0.0000 O   0  0
   -2.1138    0.3069    0.0000 C   0  0  1  0  0  0
   -1.4724   -1.0414    0.0000 C   0  0
    1.4345   -0.8966    0.0000 C   0  0
    2.1517    0.3483    0.0000 O   0  0
   -2.4069    1.6759    0.0000 O   0  0
   -2.9172    0.0966    0.0000 C   0  0
    2.1483   -1.3103    0.0000 O   0  0
    2.8690   -0.0655    0.0000 C   0  0
    2.8621   -0.9000    0.0000 C   0  0
  2  1  1  1
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  9 15  1  1
 11 16  1  6
 13 17  1  0
 14 18  1  0
 17 19  1  0
  8 13  1  0
  9 11  1  0
M  END
> <Source_Id>
C10137

> <Synonyms>
Codonopsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Codonopsine

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C

> <MMDid>
7132

> <Molecular_Formula>
C14H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.147059

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.0000    0.1828    0.0000 C   0  0
    0.0000   -0.6448    0.0000 C   0  0
   -0.7138    0.6000    0.0000 N   0  0
    0.7138    0.6000    0.0000 C   0  0
   -0.7138   -1.0586    0.0000 C   0  0
   -1.4310    0.1828    0.0000 C   0  0
    1.4310    0.1828    0.0000 C   0  0
   -1.4310   -0.6448    0.0000 C   0  0
    2.1483    0.6000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  6  8  1  0
M  END
> <Source_Id>
C10138

> <Synonyms>
gamma-Coniceine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Coniceine

> <Canonical_Smiles>
CCCC1=NCCCC1

> <MMDid>
7133

> <Molecular_Formula>
C8H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.120449

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   13.1790  -15.2966    0.0000 C   0  0  1  0  0  0
   12.4617  -14.8793    0.0000 N   0  0
   13.1790  -16.1241    0.0000 C   0  0
   13.8928  -14.8793    0.0000 C   0  0
   11.7411  -15.2966    0.0000 C   0  0  2  0  0  0
   12.4549  -14.0517    0.0000 C   0  0
   12.4617  -16.5379    0.0000 C   0  0
   14.6100  -15.2966    0.0000 C   0  0
   11.7411  -16.1241    0.0000 C   0  0  2  0  0  0
   11.0204  -14.8828    0.0000 C   0  0
   15.3238  -14.8828    0.0000 C   0  0
   11.0204  -16.5379    0.0000 O   0  0
   16.0376  -15.3000    0.0000 C   0  0
   16.7549  -14.8897    0.0000 C   0  0
   17.4721  -15.3034    0.0000 C   0  0
   18.1893  -14.8931    0.0000 C   0  0
   18.9031  -15.3103    0.0000 C   0  0
   19.6204  -14.8966    0.0000 C   0  0
   20.3376  -15.3138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  6
  8 11  1  0
  9 12  1  6
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  7  9  1  0
M  END
> <Source_Id>
C10139

> <Synonyms>
Cryptophorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cryptophorine

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\[C@@H]1CC[C@H](O)[C@H](C)N1C

> <MMDid>
7134

> <Molecular_Formula>
C17H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.209264

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
   11.7064   -6.6436    0.0000 C   0  0  1  0  0  0
   11.9839   -5.8685    0.0000 C   0  0
   10.8801   -6.6677    0.0000 C   0  0
   11.9811   -7.4241    0.0000 C   0  0
   12.5275   -6.7146    0.0000 N   0  0
   12.7980   -5.7237    0.0000 O   0  0
   11.4450   -5.2406    0.0000 O   0  0
   10.6499   -7.4613    0.0000 C   0  0
   11.3290   -7.9293    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  8  9  1  0
M  END
> <Source_Id>
C10140

> <Synonyms>
Cucurbitine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cucurbitine

> <Canonical_Smiles>
N[C@@]1(CCNC1)C(=O)O

> <MMDid>
7135

> <Molecular_Formula>
C5H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.074228

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   15.9422  -14.2700    0.0000 C   0  0  2  0  0  0
   15.9664  -15.0971    0.0000 C   0  0  2  0  0  0
   16.6402  -13.8356    0.0000 N   0  0
   15.2166  -13.8772    0.0000 C   0  0
   16.6887  -15.4935    0.0000 C   0  0  1  0  0  0
   15.2652  -15.5385    0.0000 O   0  0
   17.3727  -14.2281    0.0000 C   0  0
   14.5119  -14.3152    0.0000 O   0  0
   17.3969  -15.0553    0.0000 C   0  0  1  0  0  0
   16.7198  -16.3205    0.0000 O   0  0
   18.1295  -15.4513    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  9 11  1  1
  7  9  1  0
M  END
> <Source_Id>
C10141

> <Synonyms>
Deoxymannojirimycin
 DMJ

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxymannojirimycin

> <Canonical_Smiles>
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7136

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   12.5600   -8.5794    0.0000 C   0  0  1  0  0  0
   11.8435   -8.1629    0.0000 C   0  0  1  0  0  0
   12.5635   -9.4236    0.0000 C   0  0
   12.5600   -7.7457    0.0000 C   0  0
   13.2835   -9.0001    0.0000 O   0  0
   11.1133   -8.5794    0.0000 C   0  0
   11.4125   -8.8898    0.0000 C   0  0
   11.8435   -9.8443    0.0000 C   0  0  2  0  0  0
   13.2870   -7.3292    0.0000 C   0  0
   14.0069   -8.5829    0.0000 C   0  0
   11.1133   -9.4236    0.0000 N   0  0
   12.1359   -9.3105    0.0000 C   0  0
   14.0069   -7.7457    0.0000 C   0  0
   13.2801   -6.4885    0.0000 C   0  0
   14.7303   -9.0001    0.0000 O   0  0
   10.3857   -9.8408    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
  8 11  1  0
  8 12  1  1
 13 10  1  0
M  END
> <Source_Id>
C10142

> <Synonyms>
Dioscorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dioscorine

> <Canonical_Smiles>
CN1C[C@H]2CC[C@@H]1C[C@@]23CC(=CC(=O)O3)C

> <MMDid>
7137

> <Molecular_Formula>
C13H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.141579

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.6517   -0.3069    0.0000 C   0  0  2  0  0  0
   -0.4379    0.4897    0.0000 C   0  0  2  0  0  0
    0.0379   -0.7586    0.0000 N   0  0
   -1.3759   -0.7172    0.0000 C   0  0
    0.3862    0.5310    0.0000 C   0  0  1  0  0  0
   -1.0276    1.0793    0.0000 O   0  0
    0.6828   -0.2414    0.0000 C   0  0  1  0  0  0
   -2.0966   -0.3000    0.0000 O   0  0
    0.9724    1.1207    0.0000 O   0  0
    1.3966   -0.6552    0.0000 C   0  0
    2.1138   -0.2345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  6
  7 10  1  1
 10 11  1  0
  5  7  1  0
M  END
> <Source_Id>
C10143

> <Synonyms>
DMDP
 2,5-Dihydroxymethyl-3,4-dihydroxypyrrolidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DMDP

> <Canonical_Smiles>
OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
7138

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   10.6870   -6.1211    0.0000 C   0  0  2  0  0  0
   10.6825   -6.9522    0.0000 C   0  0  2  0  0  0
   11.4065   -5.7147    0.0000 N   0  0
    9.9755   -5.7069    0.0000 C   0  0
   11.3974   -7.3698    0.0000 C   0  0  1  0  0  0
    9.9664   -7.3688    0.0000 O   0  0
   12.1249   -6.1290    0.0000 C   0  0
    9.2559   -6.1167    0.0000 O   0  0
   12.1203   -6.9601    0.0000 C   0  0
   11.3997   -8.2009    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7  9  1  0
M  END
> <Source_Id>
C10144

> <Synonyms>
Fagomine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fagomine

> <Canonical_Smiles>
OC[C@H]1NCC[C@@H](O)[C@@H]1O

> <MMDid>
7139

> <Molecular_Formula>
C6H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.089544

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    0.6862    0.9034    0.0000 N   0  0
    0.6828    0.0793    0.0000 C   0  0  2  0  0  0
    0.0310    1.4069    0.0000 C   0  0
    1.3655    1.3724    0.0000 C   0  0
    1.5069    0.1207    0.0000 C   0  0
    0.4655   -0.7138    0.0000 C   0  0  1  0  0  0
   -0.6793    0.9931    0.0000 C   0  0
    0.3034    2.1828    0.0000 C   0  0
    1.1310    2.1655    0.0000 C   0  0
    2.0759    0.9586    0.0000 C   0  0
    1.8000   -0.6552    0.0000 O   0  0
    2.2207    0.5379    0.0000 O   0  0
    1.1552   -1.1690    0.0000 C   0  0  2  0  0  0
   -0.2552   -1.1241    0.0000 C   0  0
   -0.6793    0.1724    0.0000 N   0  0
    2.7897    1.3724    0.0000 O   0  0
    1.1483   -1.9897    0.0000 C   0  0
   -1.3931   -0.2414    0.0000 C   0  0  2  0  0  0
   -1.1655   -1.0379    0.0000 C   0  0
   -2.2172   -0.2138    0.0000 C   0  0  1  0  0  0
   -1.8517   -1.4966    0.0000 O   0  0
   -0.5862   -1.6207    0.0000 O   0  0
   -2.5000   -0.9862    0.0000 C   0  0  2  0  0  0
   -2.8069    0.3759    0.0000 C   0  0
   -3.2172   -1.3931    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  1
  7 15  2  0
 10 16  1  0
 13 17  1  6
 18 15  1  6
 18 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  1  1
 23 25  1  6
  8  9  1  0
 11 13  1  0
 21 23  1  0
M  END
> <Source_Id>
C10145

> <Synonyms>
Funebrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Funebrine

> <Canonical_Smiles>
C[C@H]1OC(=O)[C@@H](\N=C\c2ccc(CO)n2[C@H]3[C@H](C)[C@@H](C)OC3=O)[C@@H]1C

> <MMDid>
7140

> <Molecular_Formula>
C18H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.168523

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   10.8569   -7.8073    0.0000 C   0  0
   10.8505   -8.6383    0.0000 C   0  0
   10.1393   -7.3915    0.0000 N   0  0
   11.5772   -7.4025    0.0000 C   0  0
   10.1267   -9.0500    0.0000 C   0  0
    9.4189   -7.7963    0.0000 C   0  0
   12.2912   -7.8182    0.0000 O   0  0
   11.5869   -6.5715    0.0000 O   0  0
    9.4126   -8.6274    0.0000 C   0  0
    8.6956   -9.0322    0.0000 C   0  0
    7.9850   -8.6130    0.0000 C   0  0
    7.2647   -9.0179    0.0000 C   0  0
    6.5541   -8.5951    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6  9  1  0
M  END
> <Source_Id>
C10146

> <Synonyms>
Fusaric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fusaric acid

> <Canonical_Smiles>
CCCCc1ccc(nc1)C(=O)O

> <MMDid>
7141

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   -0.6655    0.1586    0.0000 C   0  0  2  0  0  0
   -1.4552   -0.0966    0.0000 C   0  0  1  0  0  0
    0.0034   -0.3276    0.0000 N   0  0
   -0.4103    0.9414    0.0000 C   0  0
   -2.1241    0.3897    0.0000 C   0  0  2  0  0  0
   -1.7103   -0.8793    0.0000 S   0  0
    0.6690    0.1552    0.0000 C   0  0  2  0  0  0
   -0.0069   -1.1517    0.0000 C   0  0
    0.4172    0.9414    0.0000 C   0  0
   -2.7931   -0.0966    0.0000 C   0  0
   -2.1310    1.2172    0.0000 O   0  0
   -2.5345   -0.8793    0.0000 S   0  0
    1.4552   -0.1000    0.0000 C   0  0  1  0  0  0
    2.1241    0.3862    0.0000 C   0  0  2  0  0  0
    1.7103   -0.8828    0.0000 S   0  0
    2.7931   -0.1000    0.0000 C   0  0
    2.1172    1.2138    0.0000 O   0  0
    2.5345   -0.8862    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
 13 14  1  0
 13 15  1  1
 14 16  1  0
 14 17  1  1
 15 18  1  0
  7  9  1  6
 10 12  1  0
 16 18  1  0
M  END
> <Source_Id>
C10147

> <Synonyms>
Gerrardine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gerrardine

> <Canonical_Smiles>
CN1[C@H](CC[C@@H]1[C@@H]2SSC[C@@H]2O)[C@@H]3SSC[C@@H]3O

> <MMDid>
7142

> <Molecular_Formula>
C11H19NO2S4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.029863

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.5828   -0.1276    0.0000 C   0  0  3  0  0  0
   -0.1345   -0.5414    0.0000 C   0  0
    0.5862    0.6966    0.0000 N   0  0
    1.3000   -0.5448    0.0000 C   0  0
   -0.8552   -0.1241    0.0000 C   0  0
   -0.1310   -1.3724    0.0000 C   0  0
   -0.1345    1.1103    0.0000 C   0  0
    1.3035    1.1103    0.0000 C   0  0
    2.0172   -0.9586    0.0000 N   0  0
   -1.5724   -0.5414    0.0000 C   0  0
   -0.8517   -1.7862    0.0000 C   0  0
   -0.1345    1.9379    0.0000 C   0  0
    1.3035    1.9379    0.0000 C   0  0
   -1.5724   -1.3724    0.0000 C   0  0
    0.5862    2.3552    0.0000 C   0  0
   -2.2931   -1.7793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  4
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  3  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
 11 14  2  0
 13 15  1  0
M  END
> <Source_Id>
C10148

> <Synonyms>
Girgensonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Girgensonine

> <Canonical_Smiles>
Oc1ccc(cc1)C(C#N)N2CCCCC2

> <MMDid>
7143

> <Molecular_Formula>
C13H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.126263

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    0.1621    0.0897    0.0000 C   0  0
   -0.5552    0.5069    0.0000 C   0  0
    0.1621   -0.7379    0.0000 C   0  0
    0.8759    0.5069    0.0000 C   0  0
   -1.2759    0.0897    0.0000 C   0  0
   -0.5552   -1.1517    0.0000 N   0  0
    1.5931    0.0966    0.0000 O   0  0
    0.8690    1.3379    0.0000 O   0  0
   -1.2759   -0.7379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C10149

> <Synonyms>
Guvacine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guvacine

> <Canonical_Smiles>
OC(=O)C1=CCCNC1

> <MMDid>
7144

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   -0.1414    0.1276    0.0000 C   0  0
   -0.8552    0.5414    0.0000 C   0  0
   -0.1414   -0.7034    0.0000 C   0  0
    0.5724    0.5379    0.0000 C   0  0
   -1.5759    0.1276    0.0000 C   0  0
   -0.8655    1.3724    0.0000 O   0  0
   -0.8552   -1.1172    0.0000 N   0  0
    0.5724   -1.1172    0.0000 O   0  0
    1.2897    0.1207    0.0000 C   0  0  1  0  0  0
    0.5690    1.3690    0.0000 O   0  0
   -1.5759   -0.7034    0.0000 C   0  0
   -2.2897    0.5414    0.0000 O   0  0
    2.0069    0.5345    0.0000 C   0  0
    1.2862   -0.7069    0.0000 C   0  0
   -2.2897   -1.1172    0.0000 O   0  0
   -3.0069    0.1310    0.0000 C   0  0
    2.7241    0.1172    0.0000 C   0  0
   -3.0069   -0.7034    0.0000 C   0  0
    3.4345    0.5310    0.0000 C   0  0
    4.1517    0.1138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  9 13  1  0
  9 14  1  1
 11 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 17 19  2  0
 19 20  1  0
  7 11  1  0
M  END
> <Source_Id>
C10150

> <Synonyms>
Harzianopyridone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Harzianopyridone

> <Canonical_Smiles>
COC1=C(OC)C(=C(C(=O)[C@H](C)C\C=C\C)C(=O)N1)O

> <MMDid>
7145

> <Molecular_Formula>
C14H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.126324

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   11.3717   -8.4923    0.0000 C   0  0  2  0  0  0
   11.6148   -9.2710    0.0000 N   0  3
   12.0299   -8.0280    0.0000 C   0  0  2  0  0  0
   10.6877   -8.1581    0.0000 C   0  0
   12.4244   -9.2753    0.0000 C   0  0
   11.9583   -9.9951    0.0000 C   0  0
   10.7727   -9.2601    0.0000 C   0  0
   12.6777   -8.5046    0.0000 C   0  0
   12.0396   -7.2573    0.0000 O   0  0
   10.6917   -7.2554    0.0000 O   0  0
    9.8668   -8.6866    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  2  0
  4 11  1  0
  5  8  1  0
M  CHG  2   2   1  11  -1
M  END
> <Source_Id>
C10151

> <Synonyms>
3-Hydroxystachydrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxystachydrine

> <Canonical_Smiles>
C[N+]1(C)CC[C@H](O)[C@@H]1C(=O)[O-]

> <MMDid>
7146

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   14.6143  -10.2908    0.0000 C   0  0  2  0  0  0
   13.9419   -9.8046    0.0000 N   0  0
   14.3592  -11.0770    0.0000 C   0  0
   15.3281   -9.8736    0.0000 C   0  0
   13.2730  -10.2908    0.0000 C   0  0
   13.9350   -8.9736    0.0000 C   0  0
   13.5281  -11.0770    0.0000 C   0  0
   16.0454  -10.2874    0.0000 C   0  0  1  0  0  0
   16.7626   -9.8736    0.0000 C   0  0
   16.0419  -11.1150    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  1
  5  7  1  0
M  END
> <Source_Id>
C10152

> <Synonyms>
(-)-Hygroline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Hygroline

> <Canonical_Smiles>
C[C@@H](O)C[C@H]1CCCN1C

> <MMDid>
7147

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   16.0284  -13.5489    0.0000 C   0  0  2  0  0  0
   15.3147  -13.9627    0.0000 N   0  0
   16.7422  -13.9558    0.0000 C   0  0
   16.0284  -12.7213    0.0000 C   0  0
   14.5940  -13.5489    0.0000 C   0  0  2  0  0  0
   15.3043  -14.7903    0.0000 C   0  0
   17.4560  -13.5455    0.0000 C   0  0
   15.3147  -12.3041    0.0000 C   0  0
   14.5940  -12.7213    0.0000 C   0  0
   13.8767  -13.9627    0.0000 C   0  0
   18.1733  -13.9524    0.0000 C   0  0
   17.4526  -12.7144    0.0000 O   0  0
   13.1595  -13.5489    0.0000 C   0  0  3  0  0  0
   18.1664  -14.7834    0.0000 C   0  0
   18.8940  -13.5455    0.0000 C   0  0
   12.4422  -13.9627    0.0000 C   0  0
   13.1560  -12.7213    0.0000 O   0  0
   18.8836  -15.2041    0.0000 C   0  0
   19.6078  -13.9593    0.0000 C   0  0
   11.7319  -13.5489    0.0000 C   0  0
   19.6043  -14.7903    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 13 17  1  4
 14 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  2  0
  8  9  2  0
 19 21  1  0
M  END
> <Source_Id>
C10153

> <Synonyms>
Isolobinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isolobinine

> <Canonical_Smiles>
CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C

> <MMDid>
7148

> <Molecular_Formula>
C18H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.188529

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    8.8016  -12.3106    0.0000 C   0  0  3  0  0  0
    8.8016  -13.9474    0.0000 C   0  0
    8.0981  -12.7195    0.0000 C   0  0
    8.7940  -11.4925    0.0000 C   0  0
    8.0946  -13.5342    0.0000 C   0  0
    8.0912  -11.0833    0.0000 C   0  0
    7.2800  -13.5342    0.0000 C   0  0
    7.3875  -11.4925    0.0000 C   0  0
    6.5728  -13.9474    0.0000 C   0  0
    6.6763  -11.0833    0.0000 C   0  0
    5.8651  -13.5453    0.0000 C   0  0
    5.9727  -11.4925    0.0000 C   0  0
    5.1581  -13.9468    0.0000 C   0  0
    5.2614  -11.0833    0.0000 C   0  0
    4.4468  -13.5487    0.0000 C   0  0
    4.5621  -11.4925    0.0000 C   0  0
    3.7474  -13.9502    0.0000 C   0  0
    3.8543  -11.0833    0.0000 C   0  0
    3.0431  -13.5522    0.0000 C   0  0
    3.1508  -11.4925    0.0000 C   0  0
    2.3361  -13.9537    0.0000 C   0  0
    2.4437  -11.0833    0.0000 C   0  0
    1.6283  -13.5556    0.0000 C   0  0
    1.6214  -11.0833    0.0000 C   0  0  1  0  0  0
    0.9212  -13.9571    0.0000 C   0  0
    0.9178  -11.4959    0.0000 N   0  0
    1.6222  -10.2686    0.0000 C   0  0
    0.2177  -13.5591    0.0000 C   0  0  1  0  0  0
    0.2073  -11.0902    0.0000 C   0  0  2  0  0  0
    0.9109   -9.8597    0.0000 C   0  0
   -0.4860  -13.9606    0.0000 N   0  0
    0.2177  -12.7444    0.0000 C   0  0
    0.2039  -10.2755    0.0000 C   0  0  2  0  0  0
   -0.4998  -11.4925    0.0000 C   0  0
   -1.1930  -13.5591    0.0000 C   0  0  2  0  0  0
   -0.4860  -12.3278    0.0000 C   0  0
   -0.5108   -9.8597    0.0000 O   0  0
   -1.1930  -12.7444    0.0000 C   0  0  2  0  0  0
   -1.9041  -13.9571    0.0000 C   0  0
   -1.9041  -12.3278    0.0000 O   0  0
    9.5083  -12.7206    0.0000 C   0  0
    9.5121  -13.5418    0.0000 N   0  0
   10.9353  -13.5351    0.0000 C   0  0
   10.9315  -12.7139    0.0000 C   0  0
   10.2159  -12.3046    0.0000 C   0  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 24 22  1  1
 23 25  1  0
 24 26  1  0
 24 27  1  0
 28 25  1  1
 26 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  1
 31 35  1  0
 32 36  1  0
 33 37  1  1
 35 38  1  0
 35 39  1  1
 38 40  1  1
  3  5  2  0
 30 33  1  0
 36 38  1  0
 41  1  1  0
 42  2  1  0
  1  3  1  0
  1  4  1  4
 41 42  1  0
 43 44  1  0
 44 45  1  0
 45 41  1  0
 42 43  1  0
M  END
> <Source_Id>
C10154

> <Synonyms>
Juliflorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Juliflorine

> <Canonical_Smiles>
C[C@@H]1N[C@H](CCCCCCCCCCC2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)CN4CCCC24)CC[C@@H]1O

> <MMDid>
7149

> <Molecular_Formula>
C40H75N3O2

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.585927

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
    4.0624  -13.2267    0.0000 C   0  0
    4.0624  -11.6583    0.0000 C   0  0
    3.3826  -12.8337    0.0000 C   0  0
    3.3826  -12.0513    0.0000 C   0  0
    4.7393  -12.0513    0.0000 C   0  0  2  0  0  0
    4.7415  -12.8330    0.0000 N   0  0
    6.1009  -12.8291    0.0000 C   0  0
    6.0987  -12.0475    0.0000 C   0  0  1  0  0  0
    5.4179  -11.6586    0.0000 C   0  0  1  0  0  0
    5.4157  -10.8711    0.0000 O   0  0
    6.7787  -11.6539    0.0000 O   0  0
  6  1  1  0
  5  2  1  1
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  3  4  1  0
  9 10  1  6
  8 11  1  1
M  END
> <Source_Id>
C10155

> <Synonyms>
Lentiginosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lentiginosine

> <Canonical_Smiles>
O[C@H]1CN2CCCC[C@H]2[C@@H]1O

> <MMDid>
7150

> <Molecular_Formula>
C8H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.110279

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   15.5953  -14.3786    0.0000 C   0  0  1  0  0  0
   16.3125  -14.7924    0.0000 N   0  0
   14.8780  -14.7924    0.0000 C   0  0
   15.5953  -13.5510    0.0000 C   0  0
   17.0297  -14.3820    0.0000 C   0  0  2  0  0  0
   16.3091  -15.6199    0.0000 C   0  0
   14.1608  -14.3820    0.0000 C   0  0  2  0  0  0
   16.3159  -13.1372    0.0000 C   0  0
   17.7470  -14.7924    0.0000 C   0  0
   17.0297  -13.5544    0.0000 C   0  0
   13.4539  -14.7958    0.0000 C   0  0
   14.1573  -13.5544    0.0000 O   0  0
   18.4608  -14.3786    0.0000 C   0  0  1  0  0  0
   13.4539  -15.6234    0.0000 C   0  0
   12.7366  -14.3820    0.0000 C   0  0
   19.1746  -14.7924    0.0000 C   0  0
   18.4573  -13.5510    0.0000 O   0  0
   12.7366  -16.0406    0.0000 C   0  0
   12.0159  -14.7958    0.0000 C   0  0
   19.1711  -15.6199    0.0000 C   0  0
   19.8953  -14.3820    0.0000 C   0  0
   12.0159  -15.6234    0.0000 C   0  0
   19.8884  -16.0406    0.0000 C   0  0
   20.6125  -14.7992    0.0000 C   0  0
   20.6091  -15.6268    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  0
  7 11  1  0
  7 12  1  6
  9 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
 13 17  1  6
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  2  0
 23 25  2  0
  8 10  1  0
 19 22  2  0
 24 25  1  0
M  END
> <Source_Id>
C10156

> <Synonyms>
Lobelanidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lobelanidine

> <Canonical_Smiles>
CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c3ccccc3

> <MMDid>
7151

> <Molecular_Formula>
C22H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.219829

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   15.5953  -14.3786    0.0000 C   0  0  1  0  0  0
   16.3125  -14.7924    0.0000 N   0  0
   14.8780  -14.7924    0.0000 C   0  0
   15.5953  -13.5510    0.0000 C   0  0
   17.0297  -14.3820    0.0000 C   0  0  2  0  0  0
   16.3091  -15.6199    0.0000 C   0  0
   14.1608  -14.3820    0.0000 C   0  0
   16.3159  -13.1372    0.0000 C   0  0
   17.7470  -14.7924    0.0000 C   0  0
   17.0297  -13.5544    0.0000 C   0  0
   13.4539  -14.7958    0.0000 C   0  0
   14.1573  -13.5544    0.0000 O   0  0
   18.4608  -14.3786    0.0000 C   0  0
   13.4539  -15.6234    0.0000 C   0  0
   12.7366  -14.3820    0.0000 C   0  0
   19.1746  -14.7924    0.0000 C   0  0
   18.4573  -13.5510    0.0000 O   0  0
   12.7366  -16.0406    0.0000 C   0  0
   12.0159  -14.7958    0.0000 C   0  0
   19.1711  -15.6199    0.0000 C   0  0
   19.8953  -14.3820    0.0000 C   0  0
   12.0159  -15.6234    0.0000 C   0  0
   19.8884  -16.0406    0.0000 C   0  0
   20.6125  -14.7992    0.0000 C   0  0
   20.6091  -15.6268    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  2  0
 23 25  2  0
  8 10  1  0
 19 22  2  0
 24 25  1  0
M  END
> <Source_Id>
C10157

> <Synonyms>
Lobelanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lobelanine

> <Canonical_Smiles>
CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3

> <MMDid>
7152

> <Molecular_Formula>
C22H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.188529

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -0.0793   -0.0310    0.0000 C   0  0
    0.7690   -0.5379    0.0000 C   0  0
   -0.9690   -0.5000    0.0000 C   0  0
   -0.0793    0.7069    0.0000 C   0  0
    1.2000    0.0690    0.0000 C   0  0
    0.7655   -1.3690    0.0000 C   0  0
   -0.5552    0.1483    0.0000 C   0  0
   -0.9724   -1.3310    0.0000 O   0  0
    0.3621    1.1517    0.0000 N   0  0
   -0.8000    1.1241    0.0000 C   0  0
    0.3655    0.5690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  7 11  1  0
  9 11  1  0
M  END
> <Source_Id>
C10158

> <Synonyms>
Mearsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mearsine

> <Canonical_Smiles>
CC1CC2CC(=O)C1C(=N2)C

> <MMDid>
7153

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   15.9557  -14.5844    0.0000 C   0  0  2  0  0  0
   15.2385  -14.1740    0.0000 N   0  0
   15.9557  -15.4154    0.0000 C   0  0
   16.6695  -14.1775    0.0000 C   0  0
   14.5247  -14.5844    0.0000 C   0  0
   15.2316  -13.3430    0.0000 C   0  0
   15.2385  -15.8292    0.0000 C   0  0
   17.3868  -14.5878    0.0000 C   0  0
   14.5247  -15.4154    0.0000 C   0  0
   18.1040  -14.1809    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  7  9  1  0
M  END
> <Source_Id>
C10159

> <Synonyms>
(+)-N-Methylconiine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-N-Methylconiine

> <Canonical_Smiles>
CCC[C@H]1CCCCN1C

> <MMDid>
7154

> <Molecular_Formula>
C9H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.151749

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.5034    0.2897    0.0000 C   0  0
   -0.2138   -0.1207    0.0000 C   0  0
    0.5897    1.1103    0.0000 C   0  0
    1.2552   -0.0448    0.0000 N   0  0
   -0.9241    0.2897    0.0000 C   0  0
   -0.2138   -0.9483    0.0000 C   0  0
    1.3966    1.2828    0.0000 C   0  0
    1.8103    0.5690    0.0000 C   0  0
   -1.6414   -0.1207    0.0000 C   0  0
   -0.9241   -1.3586    0.0000 N   0  0
   -1.6414   -0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  9 11  1  0
  7  8  1  0
 10 11  2  0
M  END
> <Source_Id>
C10160

> <Synonyms>
Myosmine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myosmine

> <Canonical_Smiles>
C1CN=C(C1)c2cccnc2

> <MMDid>
7155

> <Molecular_Formula>
C9H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.084398

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    0.4034    0.3655    0.0000 C   0  0
   -0.3172   -0.0517    0.0000 C   0  0
    1.1552    0.0276    0.0000 N   0  0
    0.4897    1.1931    0.0000 C   0  0
   -1.0345    0.3655    0.0000 C   0  0
   -0.3172   -0.8793    0.0000 C   0  0
    1.7138    0.6448    0.0000 C   0  0
    1.1517   -0.8000    0.0000 C   0  0
    1.3000    1.3621    0.0000 C   0  0
   -1.7552   -0.0517    0.0000 C   0  0
   -1.0345   -1.2966    0.0000 N   0  0
   -1.7552   -0.8793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
 10 12  1  0
  7  9  2  0
 11 12  2  0
M  END
> <Source_Id>
C10161

> <Synonyms>
Nicotyrine
 beta-Nicotyrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nicotyrine

> <Canonical_Smiles>
Cn1cccc1c2cccnc2

> <MMDid>
7156

> <Molecular_Formula>
C10H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.084398

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -1.2069    0.0690    0.0000 C   0  0
   -0.5000    0.4793    0.0000 C   0  0
   -1.2069   -0.7621    0.0000 C   0  0
   -1.9241    0.4862    0.0000 N   0  0
    0.2172    0.0621    0.0000 C   0  0
   -1.9241   -1.1724    0.0000 C   0  0
   -2.6448    0.0690    0.0000 C   0  0
    0.9345    0.4759    0.0000 C   0  0
   -2.6448   -0.7621    0.0000 C   0  0
    1.6517    0.0586    0.0000 C   0  0
    2.3690    0.4724    0.0000 C   0  0
    3.0828    0.0552    0.0000 C   0  0
    3.8000    0.4690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7  9  1  0
M  END
> <Source_Id>
C10162

> <Synonyms>
Nigrifactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nigrifactin

> <Canonical_Smiles>
C\C=C\C=C\C=C\C1=NCCCC1

> <MMDid>
7157

> <Molecular_Formula>
C12H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.136099

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   14.3907  -10.9939    0.0000 C   0  0  2  0  0  0
   14.3957  -10.1704    0.0000 C   0  0  1  0  0  0
   13.6767  -10.5868    0.0000 C   0  0
   15.1043  -11.4127    0.0000 C   0  0
   14.3981  -11.8164    0.0000 C   0  0
   15.1053   -9.7607    0.0000 C   0  0
   13.6705   -9.7690    0.0000 O   0  0
   12.9671  -10.9965    0.0000 C   0  0
   15.8216  -10.9994    0.0000 C   0  0
   13.6822  -12.2346    0.0000 N   0  0
   15.8206  -10.1725    0.0000 C   0  0
   12.9681  -11.8234    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C10163

> <Synonyms>
Nitramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitramine

> <Canonical_Smiles>
O[C@@H]1CCCC[C@@]12CCCNC2

> <MMDid>
7158

> <Molecular_Formula>
C10H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.146664

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.3107  -14.1903    0.0000 C   0  0
   16.3066  -15.0178    0.0000 C   0  0
   15.5954  -13.7730    0.0000 N   0  0
   17.0265  -13.7835    0.0000 C   0  0
   15.5873  -15.4315    0.0000 C   0  0
   14.8727  -14.1832    0.0000 C   0  0
   17.7348  -14.2006    0.0000 O   0  0
   17.0270  -12.9558    0.0000 O   0  0
   14.8687  -15.0108    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C10164
HMDB02243
PICOLINATE

> <Synonyms>
Picolinic acid
 2-Pyridinecarboxylic acid
Picolinic acid
picolinate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Picolinic acid

> <Canonical_Smiles>
OC(=O)c1ccccn1

> <MMDid>
7159

> <Molecular_Formula>
C6H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.032029

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   11.6047   -9.0009    0.0000 C   0  0  2  0  0  0
   10.8917   -8.5878    0.0000 N   0  0
   11.6047   -9.8242    0.0000 C   0  0
   12.3143   -8.5913    0.0000 C   0  0
   10.1751   -9.0009    0.0000 C   0  0  1  0  0  0
   10.8917  -10.2380    0.0000 C   0  0
   13.0275   -9.0043    0.0000 C   0  0
   10.1751   -9.8242    0.0000 C   0  0
    9.4544   -8.5878    0.0000 C   0  0
   13.7405   -8.5947    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  1
  7 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C10165

> <Synonyms>
Pinidine
 Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-
 (-)-Pinidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinidine

> <Canonical_Smiles>
C\C=C\[C@H]1CCC[C@@H](C)N1

> <MMDid>
7160

> <Molecular_Formula>
C9H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.136099

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    2.2388  -13.1419    0.0000 C   0  0
    2.2388  -13.9730    0.0000 C   0  0
    2.9595  -12.7316    0.0000 C   0  0
    1.5216  -12.7316    0.0000 O   0  0
    2.9595  -14.3902    0.0000 C   0  0
    1.5216  -14.3902    0.0000 O   0  0
    3.6733  -13.1419    0.0000 C   0  0
    0.8078  -13.1385    0.0000 C   0  0
    3.6733  -13.9730    0.0000 C   0  0
    2.9560  -15.2143    0.0000 O   0  0
    0.8078  -13.9730    0.0000 C   0  0
    4.3836  -12.7316    0.0000 C   0  0
    2.2388  -15.6212    0.0000 C   0  0
    5.1009  -13.1385    0.0000 C   0  0
    5.8181  -12.7247    0.0000 C   0  0
    6.5325  -13.1374    0.0000 O   0  0
    5.8183  -11.8997    0.0000 N   0  0
    6.5301  -11.4912    0.0000 C   0  0
    6.5304  -10.6662    0.0000 C   0  0
    5.8160  -10.2535    0.0000 C   0  0
    5.1014  -10.6658    0.0000 C   0  0
    5.1012  -11.4908    0.0000 C   0  0
    7.2440  -11.9047    0.0000 O   0  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  2  0
 14 15  1  0
  7  9  2  0
 15 16  2  0
  1  2  1  0
 15 17  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  4  8  1  0
 18 23  2  0
M  END
> <Source_Id>
C10166

> <Synonyms>
Piplartine
 Piperlongumine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piplartine

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC

> <MMDid>
7161

> <Molecular_Formula>
C17H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.126324

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   13.4669  -14.1345    0.0000 C   0  0  1  0  0  0
   12.7531  -13.7172    0.0000 N   0  0
   13.4669  -14.9621    0.0000 C   0  0
   14.1807  -13.7172    0.0000 C   0  0
   12.0324  -14.1345    0.0000 C   0  0  1  0  0  0
   12.7531  -15.3759    0.0000 C   0  0
   14.8980  -14.1310    0.0000 C   0  0
   12.0324  -14.9621    0.0000 C   0  0  2  0  0  0
   11.3117  -13.7172    0.0000 C   0  0
   15.6117  -13.7138    0.0000 C   0  0
   11.3117  -15.3724    0.0000 O   0  0
   10.5911  -14.1310    0.0000 O   0  0
   16.3290  -14.1241    0.0000 C   0  0
   17.0462  -13.7103    0.0000 C   0  0
   17.7635  -14.1207    0.0000 C   0  0
   18.4807  -13.7034    0.0000 C   0  0
   19.1911  -14.1172    0.0000 C   0  0
   19.9083  -13.7000    0.0000 C   0  0
   20.6255  -14.1138    0.0000 C   0  0
   21.3428  -13.6966    0.0000 C   0  0
   20.6221  -14.9414    0.0000 O   0  0
   22.0600  -14.1103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  7 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  6  8  1  0
M  END
> <Source_Id>
C10167

> <Synonyms>
(+)-Prosopinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Prosopinine

> <Canonical_Smiles>
CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)N1

> <MMDid>
7162

> <Molecular_Formula>
C18H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.261694

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   10.3922   -7.6936    0.0000 C   0  0  1  0  0  0
   10.3922   -8.5212    0.0000 C   0  0
    9.6750   -7.2764    0.0000 N   0  0
   11.1060   -7.2799    0.0000 C   0  0
    9.6750   -8.9350    0.0000 C   0  0
    8.9543   -7.6936    0.0000 C   0  0
   11.8233   -7.6971    0.0000 C   0  0
    8.9543   -8.5212    0.0000 C   0  0  1  0  0  0
   12.5405   -7.2833    0.0000 C   0  0
    8.2336   -8.9316    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  6
  6  8  1  0
M  END
> <Source_Id>
C10168

> <Synonyms>
Pseudoconhydrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pseudoconhydrine

> <Canonical_Smiles>
CCC[C@H]1CC[C@H](O)CN1

> <MMDid>
7163

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -0.1414   -0.0345    0.0000 C   0  0
   -0.8586    0.3828    0.0000 C   0  0
    0.5690    0.3793    0.0000 C   0  0
   -0.1414   -0.8621    0.0000 C   0  0
   -1.5793   -0.0345    0.0000 C   0  0
    1.2862   -0.0379    0.0000 C   0  0
    0.5655    1.2069    0.0000 O   0  0
   -0.8586   -1.2759    0.0000 C   0  0
   -1.5793   -0.8621    0.0000 C   0  0
   -2.2966    0.3828    0.0000 O   0  0
    2.0035    0.3724    0.0000 C   0  0
   -2.2966   -1.2759    0.0000 O   0  0
   -3.0138   -0.0345    0.0000 C   0  0
    2.2621    1.1586    0.0000 C   0  0
    2.6655   -0.1172    0.0000 N   0  0
   -3.0138   -0.8621    0.0000 C   0  0
    3.0862    1.1552    0.0000 C   0  0
    3.3379    0.3690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
  8  9  1  0
 17 18  1  0
M  END
> <Source_Id>
C10169

> <Synonyms>
Ruspolinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ruspolinone

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)CC2CCCN2

> <MMDid>
7164

> <Molecular_Formula>
C14H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.136494

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
    7.8770   -6.3221    0.0000 C   0  0  1  0  0  0
    7.8770   -5.4911    0.0000 C   0  0  1  0  0  0
    7.0460   -6.3221    0.0000 C   0  0  1  0  0  0
    8.5977   -6.7324    0.0000 C   0  0
    7.0460   -5.4911    0.0000 C   0  0  1  0  0  0
    8.5943   -5.0807    0.0000 C   0  0
    6.3357   -6.7324    0.0000 C   0  0
    9.3184   -6.3152    0.0000 C   0  0
    8.5977   -7.5635    0.0000 C   0  0
    6.3357   -5.0738    0.0000 C   0  0
    8.5908   -4.2566    0.0000 N   0  0
    9.3150   -5.4876    0.0000 O   0  0
    6.3357   -7.5600    0.0000 N   0  0
    5.6184   -6.3117    0.0000 O   0  0
   10.0391   -6.7359    0.0000 C   0  0
    9.3150   -7.9842    0.0000 C   0  0
    5.6184   -5.4876    0.0000 C   0  0
    6.3357   -4.2462    0.0000 C   0  0
    9.3081   -3.8428    0.0000 C   0  0
    7.8736   -3.8393    0.0000 C   0  0
    5.6184   -7.9738    0.0000 C   0  0
    7.0529   -7.9669    0.0000 C   0  0
   10.0357   -7.5669    0.0000 C   0  0
    4.9012   -5.0773    0.0000 C   0  0
    5.6150   -3.8324    0.0000 C   0  0
    9.3115   -3.0117    0.0000 C   0  0
    7.8736   -3.0117    0.0000 C   0  0
    5.6219   -8.8083    0.0000 C   0  0
    7.0598   -8.7945    0.0000 C   0  0
    4.9012   -4.2497    0.0000 C   0  0
   10.0288   -2.6049    0.0000 C   0  0  1  0  0  0
    8.5908   -2.5980    0.0000 C   0  0
    4.9115   -9.2221    0.0000 C   0  0  1  0  0  0
    6.3460   -9.2152    0.0000 C   0  0
   10.0288   -1.7762    0.0000 C   0  0
   10.7426   -3.0152    0.0000 N   0  0
    4.9150  -10.0497    0.0000 C   0  0
    4.1908   -8.8118    0.0000 N   0  0
   10.7426   -1.3650    0.0000 C   0  0
   11.4633   -2.6049    0.0000 C   0  0
    4.1977  -10.4704    0.0000 C   0  0
    3.4736   -9.2290    0.0000 C   0  0
   11.4633   -1.7762    0.0000 C   0  0
    3.4770  -10.0566    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  6
  4  8  2  0
  4  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  2  0
 10 17  2  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 15 23  2  0
 17 24  1  0
 18 25  2  0
 19 26  2  0
 20 27  1  0
 21 28  2  0
 22 29  1  0
 24 30  2  0
 31 26  1  1
 26 32  1  0
 33 28  1  1
 28 34  1  0
 31 35  1  0
 31 36  1  0
 33 37  1  0
 33 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 41 44  1  0
  3  5  1  0
 16 23  1  0
 25 30  1  0
 27 32  1  0
 29 34  1  0
 40 43  1  0
 42 44  1  0
M  END
> <Source_Id>
C10170

> <Synonyms>
(-)-Santiaguine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Santiaguine

> <Canonical_Smiles>
O=C([C@@H]1[C@H]([C@H]([C@@H]1c2ccccc2)C(=O)N3CCCC(=C3)[C@H]4CCCCN4)c5ccccc5)N6CCCC(=C6)[C@H]7CCCCN7

> <MMDid>
7165

> <Molecular_Formula>
C38H48N4O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.377726

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
    7.6540   -6.9181    0.0000 C   0  0  1  0  0  0
    8.3643   -7.3319    0.0000 C   0  0
    6.9368   -7.3319    0.0000 N   0  0
    7.6540   -6.0940    0.0000 C   0  0
    9.0781   -6.9181    0.0000 C   0  0  1  0  0  0
    6.2230   -6.9181    0.0000 C   0  0
    6.9436   -8.1560    0.0000 C   0  0
    6.9368   -5.6802    0.0000 C   0  0
    9.7919   -7.3319    0.0000 C   0  0
    9.0816   -6.0940    0.0000 O   0  0
    6.2230   -6.0940    0.0000 C   0  0
   10.5057   -6.9181    0.0000 C   0  0
    9.7885   -8.1560    0.0000 C   0  0
   11.2230   -7.3319    0.0000 C   0  0
   10.5057   -8.5733    0.0000 C   0  0
   11.2230   -8.1595    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  9 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C10171

> <Synonyms>
(-)-Sedamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Sedamine

> <Canonical_Smiles>
CN1CCCC[C@H]1C[C@H](O)c2ccccc2

> <MMDid>
7166

> <Molecular_Formula>
C14H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.162314

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    3.8983  -11.6839    0.0000 C   0  0
    3.8543  -10.7717    0.0000 O   0  0
    3.0656  -12.2211    0.0000 O   0  5
    4.4964  -12.0941    0.0000 C   0  0  1  0  0  0
    4.7677  -12.8413    0.0000 N   0  3
    5.1244  -11.6046    0.0000 C   0  0
    5.5667  -12.8119    0.0000 C   0  0
    5.1323  -13.5922    0.0000 C   0  0
    3.9608  -12.8252    0.0000 C   0  0
    5.7849  -12.0471    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
  4  1  1  6
M  CHG  2   3  -1   5   1
M  END
> <Source_Id>
C10172
HMDB04827

> <Synonyms>
Stachydrine
Proline betaine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stachydrine

> <Canonical_Smiles>
C[N+]1(C)CCC[C@H]1C(=O)[O-]

> <MMDid>
7167

> <Molecular_Formula>
C7H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.094629

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   29.9223  -19.4429    0.0000 C   0  0
   29.9223  -16.7796    0.0000 C   0  0  1  0  0  0
   28.7744  -18.7819    0.0000 C   0  0
   28.7744  -17.4467    0.0000 C   0  0
   29.9177  -15.4517    0.0000 O   0  0
   31.0772  -17.4467    0.0000 C   0  0  1  0  0  0
   31.0699  -18.7802    0.0000 N   0  0
   33.3768  -18.7927    0.0000 C   0  0
   33.3839  -17.4592    0.0000 C   0  0  2  0  0  0
   32.2342  -16.7897    0.0000 C   0  0  1  0  0  0
   32.2415  -15.4602    0.0000 O   0  0
   34.5365  -16.8009    0.0000 O   0  0
  7  1  1  0
  6  2  1  0
  1  3  1  0
  2  4  1  0
  6  7  1  6
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7  8  1  0
  2  5  1  1
 10 11  1  6
  3  4  1  0
  9 12  1  6
M  END
> <Source_Id>
C10173

> <Synonyms>
Swainsonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swainsonine

> <Canonical_Smiles>
O[C@@H]1CCCN2C[C@@H](O)[C@@H](O)[C@@H]12

> <MMDid>
7168

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -2.8207    0.1241    0.0000 C   0  0
   -2.8207   -0.7069    0.0000 C   0  0
   -2.1000    0.5345    0.0000 C   0  0
   -3.6069    0.3759    0.0000 O   0  0
   -2.1000   -1.1241    0.0000 C   0  0
   -3.6034   -0.9621    0.0000 O   0  0
   -1.3862    0.1241    0.0000 C   0  0
   -4.0966   -0.2966    0.0000 C   0  0
   -1.3828   -0.7069    0.0000 C   0  0
   -0.6690    0.5310    0.0000 C   0  0
    0.0448    0.1172    0.0000 C   0  0
    0.7621    0.5276    0.0000 C   0  0
    1.4793    0.1138    0.0000 C   0  0
    2.1966    0.5241    0.0000 C   0  0
    2.9103    0.1103    0.0000 N   0  0
    2.1931    1.3517    0.0000 O   0  0
    3.5828    0.6000    0.0000 C   0  0
    3.1690   -0.6793    0.0000 C   0  0
    4.2552    0.1103    0.0000 C   0  0
    4.0000   -0.6793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
  6  8  1  0
  7  9  1  0
 19 20  1  0
M  END
> <Source_Id>
C10174

> <Synonyms>
Trichostachine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichostachine

> <Canonical_Smiles>
O=C(\C=C\C=C\c1ccc2OCOc2c1)N3CCCC3

> <MMDid>
7169

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
   20.4946  -16.1235    0.0000 C   0  0
   21.2012  -15.7047    0.0000 C   0  0  2  0  0  0
   21.1979  -14.8771    0.0000 C   0  0  1  0  0  0
   20.4846  -14.4734    0.0000 C   0  0  2  0  0  0
   19.7681  -14.8896    0.0000 C   0  0  1  0  0  0
   19.7749  -15.7121    0.0000 O   0  0
   21.9203  -16.1142    0.0000 O   0  0
   21.9082  -14.4614    0.0000 O   0  0
   20.4759  -13.6489    0.0000 O   0  0
   18.9048  -14.3717    0.0000 O   0  0
   16.7716  -15.6031    0.0000 C   0  0  2  0  0  0
   17.4841  -16.0109    0.0000 C   0  0  2  0  0  0
   16.7719  -14.7852    0.0000 O   0  0
   16.0626  -16.0176    0.0000 C   0  0
   18.1930  -15.6051    0.0000 C   0  0  1  0  0  0
   17.4838  -16.8375    0.0000 O   0  0
   17.4833  -14.3695    0.0000 C   0  0  2  0  0  0
   16.0593  -16.8337    0.0000 O   0  0
   18.1917  -14.7815    0.0000 C   0  0  2  0  0  0
   18.9074  -16.0100    0.0000 O   0  0
   16.0930  -17.8384    0.0000 C   0  0  1  0  0  0
   16.8015  -18.2505    0.0000 C   0  0  1  0  0  0
   15.3803  -18.2495    0.0000 O   0  0
   16.8014  -19.0693    0.0000 C   0  0  1  0  0  0
   17.5131  -17.8357    0.0000 O   0  0
   15.3812  -19.0720    0.0000 C   0  0  2  0  0  0
   16.0939  -19.4799    0.0000 C   0  0  2  0  0  0
   17.5171  -19.4789    0.0000 O   0  0
   14.6689  -19.4783    0.0000 C   0  0
   16.0972  -20.2999    0.0000 O   0  0
   17.4813  -13.5320    0.0000 O   0  0
   16.7431  -12.3072    0.0000 C   0  0
   16.7397  -13.1245    0.0000 C   0  0
   17.4541  -11.9079    0.0000 C   0  0
   16.0328  -11.8968    0.0000 O   0  0
   16.0259  -13.5313    0.0000 C   0  0
   17.4541  -11.0941    0.0000 C   0  0
   18.1534  -12.3176    0.0000 C   0  0
   15.3259  -12.3038    0.0000 C   0  0
   15.3224  -13.1176    0.0000 C   0  0
   16.0224  -14.3485    0.0000 O   0  0
   18.1603  -10.6831    0.0000 C   0  0
   18.8680  -11.9148    0.0000 C   0  0
   14.6224  -11.8933    0.0000 C   0  0
   14.6224  -13.5278    0.0000 C   0  0
   18.8714  -11.0975    0.0000 C   0  0
   18.1638   -9.8676    0.0000 O   0  0
   13.9197  -12.3038    0.0000 C   0  0
   13.9197  -13.1176    0.0000 C   0  0
   14.6259  -14.3450    0.0000 O   0  0
   19.5776  -10.6900    0.0000 O   0  0
   13.2052  -11.8933    0.0000 O   0  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  6
 26 29  1  6
 27 30  1  1
 17 19  1  0
 26 27  1  0
 17 31  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  3  8  1  1
  4  9  1  6
  5 10  1  1
 11 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  1  0
 12 16  1  6
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
 21 18  1  1
 19 10  1  6
 34 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  1  0
 36 41  2  0
 37 42  2  0
 38 43  1  0
 39 44  1  0
 40 45  1  0
 42 46  1  0
 42 47  1  0
 44 48  2  0
 45 49  2  0
 45 50  1  0
 46 51  1  0
 48 52  1  0
 39 40  2  0
 43 46  2  0
 48 49  1  0
 33 31  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <Source_Id>
C10175

> <Synonyms>
Quercetin 3-(2G-xylosylrutinoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-(2G-xylosylrutinoside)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7170

> <Molecular_Formula>
C32H38O20

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.19565

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.9379    0.0069    0.0000 C   0  0
   -0.9414   -0.8207    0.0000 C   0  0
   -0.2172    0.4172    0.0000 O   0  0
   -1.6552    0.4207    0.0000 C   0  0
   -0.2241   -1.2414    0.0000 C   0  0
   -1.6552   -1.2379    0.0000 C   0  0
    0.5000    0.0000    0.0000 C   0  0
   -2.3759    0.0069    0.0000 C   0  0
    0.4966   -0.8276    0.0000 C   0  0
   -0.2276   -2.0690    0.0000 O   0  0
   -2.3759   -0.8207    0.0000 C   0  0
   -1.6517   -2.0690    0.0000 O   0  0
    1.2207    0.4103    0.0000 C   0  0
   -3.0897    0.4207    0.0000 O   0  0
    1.2138   -1.2483    0.0000 O   0  0
    1.2207    1.2379    0.0000 C   0  0
    1.9345   -0.0069    0.0000 C   0  0
   -3.8069    0.0069    0.0000 C   0  0
    1.9414    1.6517    0.0000 C   0  0
    2.6517    0.4034    0.0000 C   0  0
    2.6552    1.2310    0.0000 C   0  0
    1.9448    2.4793    0.0000 O   0  0
    3.3759    1.6448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
  7  9  2  0
  8 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C10176

> <Synonyms>
Rhamnetin
 Quercetin 7-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhamnetin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <MMDid>
7171

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.0966   -0.0931    0.0000 C   0  0
    0.8172    0.3172    0.0000 C   0  0
   -0.6172    0.3241    0.0000 O   0  0
    0.0931   -0.9207    0.0000 C   0  0
    1.5310   -0.1000    0.0000 C   0  0
    0.8172    1.1448    0.0000 C   0  0
   -1.3379   -0.0862    0.0000 C   0  0
   -0.6241   -1.3345    0.0000 C   0  0
    0.8103   -1.3414    0.0000 O   0  0
    2.2517    0.3103    0.0000 C   0  0
    1.5379    1.5586    0.0000 C   0  0
   -1.3414   -0.9138    0.0000 C   0  0
   -2.0517    0.3276    0.0000 C   0  0
   -0.6276   -2.1621    0.0000 O   0  0
    2.2552    1.1379    0.0000 C   0  0
    2.9690   -0.1069    0.0000 O   0  0
    1.5414    2.3862    0.0000 O   0  0
   -2.0517   -1.3310    0.0000 C   0  0
   -2.7724   -0.0862    0.0000 C   0  0
    2.9759    1.5517    0.0000 O   0  0
   -2.7724   -0.9138    0.0000 C   0  0
   -3.4931    0.3276    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
 10 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  1  0
 18 21  2  0
 19 22  1  0
  8 12  1  0
 11 15  1  0
 19 21  1  0
M  END
> <Source_Id>
C10177

> <Synonyms>
Robinetin
 5-Deoxymyricetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robinetin

> <Canonical_Smiles>
OC1=C(Oc2cc(O)ccc2C1=O)c3cc(O)c(O)c(O)c3

> <MMDid>
7172

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
   17.5197  -16.7351    0.0000 C   0  0  2  0  0  0
   18.2284  -17.1472    0.0000 C   0  0  1  0  0  0
   17.5232  -15.9139    0.0000 O   0  0
   16.8143  -17.1427    0.0000 C   0  0
   18.9370  -16.7342    0.0000 C   0  0  1  0  0  0
   18.2310  -17.9647    0.0000 O   0  0
   18.2328  -15.5105    0.0000 C   0  0  2  0  0  0
   16.7963  -18.0596    0.0000 O   0  0
   18.9373  -15.9184    0.0000 C   0  0  2  0  0  0
   19.6456  -17.1463    0.0000 O   0  0
   18.2454  -14.6727    0.0000 O   0  0
   16.7978  -19.0406    0.0000 C   0  0  1  0  0  0
   19.6466  -15.5156    0.0000 O   0  0
   17.4933  -19.4569    0.0000 C   0  0  1  0  0  0
   16.0841  -19.4307    0.0000 O   0  0
   17.4792  -20.2676    0.0000 C   0  0  1  0  0  0
   18.2065  -19.0594    0.0000 O   0  0
   16.0740  -20.2430    0.0000 C   0  0  2  0  0  0
   16.7737  -20.6635    0.0000 C   0  0  2  0  0  0
   18.1758  -20.6863    0.0000 O   0  0
   15.3586  -20.6359    0.0000 C   0  0
   16.7995  -21.4770    0.0000 O   0  0
   17.5293  -13.4353    0.0000 C   0  0
   17.5259  -14.2526    0.0000 C   0  0
   16.8266  -13.0292    0.0000 O   0  0
   18.2438  -13.0319    0.0000 C   0  0
   16.8197  -14.6637    0.0000 C   0  0
   16.1155  -13.4319    0.0000 C   0  0
   18.9438  -13.4457    0.0000 C   0  0
   18.2438  -12.2181    0.0000 C   0  0
   16.1121  -14.2457    0.0000 C   0  0
   16.8163  -15.4809    0.0000 O   0  0
   15.4163  -13.0258    0.0000 C   0  0
   19.6542  -13.0388    0.0000 C   0  0
   18.9507  -11.8112    0.0000 C   0  0
   15.4163  -14.6602    0.0000 C   0  0
   14.6983  -13.4319    0.0000 C   0  0
   19.6576  -12.2215    0.0000 C   0  0
   14.6983  -14.2457    0.0000 C   0  0
   15.4163  -15.4775    0.0000 O   0  0
   13.9190  -12.9422    0.0000 O   0  0
   20.3680  -11.8181    0.0000 O   0  0
   13.0948  -13.4871    0.0000 C   0  0  1  0  0  0
   13.0948  -14.3043    0.0000 C   0  0  1  0  0  0
   12.3955  -13.0802    0.0000 O   0  0
   12.3955  -14.7147    0.0000 C   0  0  1  0  0  0
   13.8094  -14.7147    0.0000 O   0  0
   11.6810  -13.4871    0.0000 C   0  0  2  0  0  0
   11.6810  -14.3043    0.0000 C   0  0  2  0  0  0
   12.3955  -15.5361    0.0000 O   0  0
   10.9749  -13.0802    0.0000 C   0  0
   10.9749  -14.7147    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
 12  8  1  1
  9 13  1  6
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  1  6
 18 21  1  6
 19 22  1  1
  7  9  1  0
 18 19  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
 23 24  2  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 27 31  1  0
 27 32  2  0
 28 33  1  0
 29 34  1  0
 30 35  2  0
 31 36  1  0
 33 37  2  0
 34 38  2  0
 36 39  2  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 43 41  1  1
 43 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  1  0
 46 49  1  0
 46 50  1  6
 48 51  1  6
 49 52  1  1
 28 31  2  0
 35 38  1  0
 37 39  1  0
 48 49  1  0
 24 11  1  0
M  END
> <Source_Id>
C10178

> <Synonyms>
Robinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robinin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4C3=O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7173

> <Molecular_Formula>
C33H40O19

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
740.216385

$$$$

  SciTegic01210910582D

 40 45  0  0  0  0            999 V2000
    2.1724    0.0414    0.0000 C   0  0
    1.4552   -0.3655    0.0000 C   0  0
    2.8828   -0.3724    0.0000 O   0  0
    2.1759    0.8724    0.0000 C   0  0
    0.7379    0.0483    0.0000 C   0  0
    1.4517   -1.1897    0.0000 C   0  0
    2.8793   -1.2000    0.0000 C   0  0
    1.4586    1.2931    0.0000 C   0  0
    0.7414    0.8724    0.0000 C   0  0
    0.0172   -0.3621    0.0000 O   0  0
    2.1655   -1.6103    0.0000 C   0  0
    0.7310   -1.6035    0.0000 O   0  0
    3.5966   -1.6172    0.0000 C   0  0
    1.4621    2.1207    0.0000 O   0  0
    0.0241    1.2931    0.0000 C   0  0
    3.5897   -2.4483    0.0000 C   0  0
    4.3138   -1.2069    0.0000 C   0  0
   -0.6966    0.8793    0.0000 C   0  0
    0.0276    2.1241    0.0000 C   0  0
    4.3069   -2.8621    0.0000 C   0  0
    5.0310   -1.6276    0.0000 C   0  0
   -1.4103    1.3000    0.0000 C   0  0
   -0.6897    2.5379    0.0000 C   0  0
    0.7483    2.5310    0.0000 O   0  0
    5.0276   -2.4552    0.0000 C   0  0
   -2.1310    0.8897    0.0000 C   0  0
   -1.4103    2.1276    0.0000 C   0  0
    5.7414   -2.8724    0.0000 O   0  0
   -2.8448    1.3069    0.0000 O   0  0
   -2.1345    0.0586    0.0000 C   0  0
   -3.5655    0.8931    0.0000 C   0  0
   -2.8517   -0.3517    0.0000 C   0  0
   -3.5690    0.0655    0.0000 C   0  0
   -4.2828    1.3103    0.0000 C   0  0
   -2.8552   -1.1793    0.0000 O   0  0
   -4.2828   -0.3483    0.0000 C   0  0
   -5.0034    0.8931    0.0000 C   0  0
   -5.0034    0.0655    0.0000 C   0  0
   -4.2793   -1.1759    0.0000 O   0  0
   -5.7207    1.3103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 19 23  1  0
 19 24  1  0
 20 25  2  0
 22 26  1  0
 22 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 33 36  1  0
 34 37  2  0
 36 38  2  0
 36 39  1  0
 37 40  1  0
  7 11  2  0
  8  9  1  0
 21 25  1  0
 23 27  2  0
 32 33  1  0
 37 38  1  0
M  END
> <Source_Id>
C10179

> <Synonyms>
Robustaflavone
 3',6''-Biapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robustaflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)c(c(O)cc3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5

> <MMDid>
7174

> <Molecular_Formula>
C30H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.09

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.9793   -0.6586    0.0000 C   0  0
   -0.9759    0.1724    0.0000 C   0  0
   -0.2621   -1.0724    0.0000 C   0  0
   -1.6931   -1.0690    0.0000 C   0  0
   -0.2552    0.5862    0.0000 O   0  0
   -1.6931    0.5897    0.0000 C   0  0
    0.4552   -0.6655    0.0000 C   0  0
   -0.2655   -1.9035    0.0000 O   0  0
   -2.4103   -0.6586    0.0000 C   0  0
   -1.6897   -1.9000    0.0000 O   0  0
    0.4586    0.1655    0.0000 C   0  0
   -2.4103    0.1724    0.0000 C   0  0
    1.1724   -1.0793    0.0000 O   0  0
   -3.1310   -1.0690    0.0000 O   0  0
    1.1793    0.5793    0.0000 C   0  0
   -3.1310    0.5897    0.0000 O   0  0
    1.8897   -0.6690    0.0000 C   0  0
   -3.8483   -0.6586    0.0000 C   0  0
    1.8931    0.1586    0.0000 C   0  0
    1.1793    1.4069    0.0000 C   0  0
    2.6138    0.5724    0.0000 C   0  0
    1.9000    1.8172    0.0000 C   0  0
    2.6172    1.4000    0.0000 C   0  0
    3.3379    1.8103    0.0000 O   0  0
    4.0552    1.3931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  7 11  2  0
  9 12  1  0
 22 23  1  0
M  END
> <Source_Id>
C10180

> <Synonyms>
Santin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Santin

> <Canonical_Smiles>
COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(OC)cc3

> <MMDid>
7175

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    4.4802  -17.8142    0.0000 C   0  0  2  0  0  0
    4.4802  -18.6392    0.0000 C   0  0  2  0  0  0
    5.1964  -19.0517    0.0000 C   0  0  1  0  0  0
    5.9084  -18.6392    0.0000 O   0  0
    5.9084  -17.8142    0.0000 C   0  0
    5.1964  -17.4017    0.0000 C   0  0  2  0  0  0
    5.1974  -19.8767    0.0000 C   0  0
    5.9036  -20.2905    0.0000 C   0  0
    5.9001  -21.1139    0.0000 C   0  0
    6.6200  -19.8802    0.0000 O   0  0
    4.4808  -20.2905    0.0000 C   0  0
    5.1974  -21.5270    0.0000 C   0  0
    6.6132  -21.5305    0.0000 C   0  0
    7.3373  -20.2974    0.0000 C   0  0
    4.4774  -21.1139    0.0000 C   0  0
    3.7643  -19.8767    0.0000 O   0  0
    5.1974  -22.3539    0.0000 O   0  0
    7.3338  -21.1208    0.0000 C   0  0
    6.6097  -22.3539    0.0000 O   0  0
    8.0539  -19.8871    0.0000 C   0  0
    3.7609  -21.5270    0.0000 C   0  0  2  0  0  0
    8.7635  -20.3043    0.0000 C   0  0
    8.0539  -19.0637    0.0000 C   0  0
    3.0513  -21.1139    0.0000 O   0  0
    3.7609  -22.3539    0.0000 C   0  0  1  0  0  0
    9.4800  -19.8940    0.0000 C   0  0
    8.7704  -18.6540    0.0000 C   0  0
    2.3347  -21.5270    0.0000 C   0  0  1  0  0  0
    3.0513  -22.7642    0.0000 C   0  0  2  0  0  0
    4.4774  -22.7642    0.0000 O   0  0
    9.4834  -19.0706    0.0000 C   0  0
    2.3347  -22.3539    0.0000 C   0  0  2  0  0  0
    1.6182  -21.1139    0.0000 C   0  0
    3.0513  -23.5911    0.0000 O   0  0
   10.2000  -18.6609    0.0000 O   0  0
    1.6182  -22.7642    0.0000 O   0  0
    0.9010  -21.5270    0.0000 O   0  0
    3.7659  -19.0521    0.0000 O   0  0
    3.7659  -17.4013    0.0000 O   0  0
    5.1974  -16.5767    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  2  0
 14 20  1  0
 21 15  1  1
 20 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  2  0
 24 28  1  0
 25 29  1  0
 25 30  1  6
 26 31  2  0
 28 32  1  0
 28 33  1  1
 29 34  1  1
 31 35  1  0
 32 36  1  6
 33 37  1  0
 12 15  2  0
 14 18  2  0
 27 31  1  0
 29 32  1  0
  8  7  1  0
  2 38  1  6
  3  7  1  1
  1 39  1  1
  1  2  1  0
  6 40  1  1
M  END
> <Source_Id>
C10181

> <Synonyms>
Schaftoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Schaftoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)cc5

> <MMDid>
7176

> <Molecular_Formula>
C26H28O14

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.14791

$$$$

  SciTegic01210910582D

 43 48  0  0  0  0            999 V2000
    6.5613  -14.7169    0.0000 C   0  0
    6.5613  -13.8893    0.0000 C   0  0
    7.2751  -15.1342    0.0000 C   0  0
    5.8441  -15.1273    0.0000 O   0  0
    5.8441  -13.4721    0.0000 C   0  0
    7.2820  -13.4755    0.0000 C   0  0
    7.2717  -15.9583    0.0000 C   0  0
    7.9958  -14.7204    0.0000 C   0  0
    5.8406  -15.9514    0.0000 C   0  0
    5.1268  -13.8824    0.0000 C   0  0
    5.8475  -12.6445    0.0000 C   0  0
    7.9992  -13.8928    0.0000 C   0  0
    7.2855  -12.6480    0.0000 O   0  0
    6.5544  -16.3652    0.0000 C   0  0
    7.9889  -16.3755    0.0000 O   0  0
    8.7130  -15.1411    0.0000 O   0  0
    5.1199  -16.3618    0.0000 C   0  0
    4.4096  -13.4652    0.0000 C   0  0
    5.1337  -12.2238    0.0000 C   0  0
    6.5682  -12.2307    0.0000 O   0  0
    4.4027  -15.9445    0.0000 C   0  0
    5.1165  -17.1893    0.0000 C   0  0
    3.6958  -13.8755    0.0000 C   0  0
    4.4130  -12.6376    0.0000 C   0  0
    6.5717  -11.3997    0.0000 C   0  0
    3.6889  -16.3548    0.0000 C   0  0
    4.3958  -17.6031    0.0000 C   0  0
    2.9786  -13.4583    0.0000 O   0  0
    3.6924  -14.7031    0.0000 C   0  0
    3.6820  -17.1824    0.0000 C   0  0
    2.2579  -13.8686    0.0000 C   0  0
    2.9717  -15.1169    0.0000 C   0  0
    2.9613  -17.5962    0.0000 O   0  0
    2.2544  -14.6962    0.0000 C   0  0
    1.5406  -13.4549    0.0000 C   0  0
    2.9682  -15.9480    0.0000 O   0  0
    1.5406  -15.1135    0.0000 C   0  0
    0.8199  -13.8686    0.0000 C   0  0
    0.8199  -14.6962    0.0000 C   0  0
    1.5441  -15.9445    0.0000 O   0  0
    0.1027  -13.4549    0.0000 O   0  0
   -0.6180  -13.8686    0.0000 C   0  0
    2.2479  -17.1820    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  2  0
 23 28  1  0
 23 29  2  0
 26 30  2  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
 32 36  2  0
 34 37  1  0
 35 38  2  0
 37 39  2  0
 37 40  1  0
 38 41  1  0
 41 42  1  0
  8 12  2  0
  9 14  2  0
 19 24  2  0
 27 30  1  0
 32 34  1  0
 38 39  1  0
 33 43  1  0
M  END
> <Source_Id>
C10182

> <Synonyms>
Sciadopitysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sciadopitysin

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4cc(ccc4OC)C5=CC(=O)c6c(O)cc(OC)cc6O5

> <MMDid>
7177

> <Molecular_Formula>
C33H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.13695

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   -0.4793    0.0966    0.0000 C   0  0
   -0.4828   -0.7310    0.0000 C   0  0
   -1.1931    0.5138    0.0000 C   0  0
    0.2379    0.5103    0.0000 O   0  0
   -1.1931   -1.1448    0.0000 C   0  0
    0.2310   -1.1483    0.0000 C   0  0
   -1.9138    0.0966    0.0000 C   0  0
   -1.1931    1.3414    0.0000 O   0  0
    0.9552    0.0897    0.0000 C   0  0
   -1.9138   -0.7310    0.0000 C   0  0
   -1.1931   -1.9759    0.0000 O   0  0
    0.9517   -0.7379    0.0000 C   0  0
    0.2276   -1.9759    0.0000 O   0  0
   -2.6345    0.5138    0.0000 O   0  0
   -1.9069    1.7552    0.0000 C   0  0
    1.6759    0.5034    0.0000 C   0  0
   -2.6345   -1.1448    0.0000 O   0  0
   -3.3517    0.0966    0.0000 C   0  0
    2.3897    0.0828    0.0000 C   0  0
    1.6759    1.3310    0.0000 C   0  0
   -3.3517   -0.7345    0.0000 C   0  0
    3.1103    0.4966    0.0000 C   0  0
    2.3862   -0.7483    0.0000 O   0  0
    2.3966    1.7414    0.0000 C   0  0
    0.9586    1.7448    0.0000 O   0  0
    3.1138    1.3241    0.0000 C   0  0
    3.1000   -1.1621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
 22 26  2  0
 23 27  1  0
  7 10  1  0
  9 12  2  0
 24 26  1  0
M  END
> <Source_Id>
C10183

> <Synonyms>
Scullcapflavone II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scullcapflavone II

> <Canonical_Smiles>
COc1cccc(O)c1C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2

> <MMDid>
7178

> <Molecular_Formula>
C19H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.10017

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.8207    0.1241    0.0000 C   0  0
   -0.8241   -0.7069    0.0000 C   0  0
   -0.1000    0.5379    0.0000 O   0  0
   -1.5345    0.5414    0.0000 C   0  0
   -0.1069   -1.1207    0.0000 C   0  0
   -1.5345   -1.1172    0.0000 C   0  0
    0.6138    0.1172    0.0000 C   0  0
   -2.2552    0.1241    0.0000 C   0  0
    0.6103   -0.7103    0.0000 C   0  0
   -0.1103   -1.9517    0.0000 O   0  0
   -2.2552   -0.7069    0.0000 C   0  0
   -1.5345   -1.9483    0.0000 O   0  0
    1.3345    0.5310    0.0000 C   0  0
   -2.9759    0.5414    0.0000 O   0  0
   -2.9759   -1.1172    0.0000 O   0  0
    2.0483    0.1103    0.0000 C   0  0
    1.3345    1.3586    0.0000 C   0  0
    2.7690    0.5241    0.0000 C   0  0
    2.0552    1.7690    0.0000 C   0  0
    2.7724    1.3517    0.0000 C   0  0
    3.4931    1.7621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7  9  2  0
  8 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C10184

> <Synonyms>
Scutellarein
 Isocarthamidin
 6-Hydroxyapigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scutellarein

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(O)cc3O2

> <MMDid>
7179

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.8414   -0.0138    0.0000 C   0  0
   -0.8448   -0.8414    0.0000 C   0  0
   -1.5586    0.4034    0.0000 C   0  0
   -0.1207    0.4000    0.0000 O   0  0
   -0.1276   -1.2586    0.0000 C   0  0
   -1.5586   -1.2552    0.0000 C   0  0
   -2.2793   -0.0138    0.0000 C   0  0
   -1.5586    1.2310    0.0000 O   0  0
    0.5897   -0.0207    0.0000 C   0  0
    0.5862   -0.8483    0.0000 C   0  0
   -0.1345   -2.0862    0.0000 O   0  0
   -2.2793   -0.8414    0.0000 C   0  0
   -1.5552   -2.0828    0.0000 O   0  0
   -2.9966    0.4034    0.0000 O   0  0
   -2.2724    1.6448    0.0000 C   0  0
    1.3103    0.3931    0.0000 C   0  0
    1.3035   -1.2655    0.0000 O   0  0
    2.0241   -0.0276    0.0000 C   0  0
    1.3138    1.2207    0.0000 C   0  0
    2.7448    0.3862    0.0000 C   0  0
    2.0310    1.6310    0.0000 C   0  0
    2.7483    1.2138    0.0000 C   0  0
    3.4690    1.6241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
  7 12  1  0
  9 10  2  0
 21 22  1  0
M  END
> <Source_Id>
C10185

> <Synonyms>
Sexangularetin
 Herbacetin 8-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sexangularetin

> <Canonical_Smiles>
COc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccc(O)cc3)O

> <MMDid>
7180

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    3.9849  -13.1883    0.0000 C   0  0
    3.2711  -13.6055    0.0000 C   0  0
    3.9884  -12.3607    0.0000 C   0  0
    4.6987  -13.6089    0.0000 C   0  0
    2.5504  -13.1883    0.0000 C   0  0
    3.2711  -14.4331    0.0000 O   0  0
    4.7056  -11.9503    0.0000 O   0  0
    3.2711  -11.9469    0.0000 C   0  0
    5.4159  -13.1951    0.0000 C   0  0
    4.6953  -14.4365    0.0000 O   0  0
    2.5504  -12.3607    0.0000 C   0  0
    1.8332  -13.6055    0.0000 O   0  0
    2.5539  -14.8469    0.0000 C   0  0
    5.4194  -12.3641    0.0000 C   0  0
    1.8332  -11.9469    0.0000 O   0  0
    1.1125  -13.1883    0.0000 C   0  0
    6.1401  -11.9572    0.0000 C   0  0
    6.1401  -11.1296    0.0000 C   0  0
    6.8539  -12.3745    0.0000 C   0  0
    6.8608  -10.7158    0.0000 C   0  0
    7.5746  -11.9641    0.0000 C   0  0
    7.5780  -11.1365    0.0000 C   0  0
    6.8642   -9.8848    0.0000 O   0  0
    8.2987  -10.7227    0.0000 O   0  0
    7.5849   -9.4779    0.0000 C   0  0
    9.0159  -11.1400    0.0000 C   0  0
    1.1188  -12.3596    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 11  2  0
  9 14  2  0
 21 22  2  0
 15 27  1  0
M  END
> <Source_Id>
C10186

> <Synonyms>
Sinensetin
 5,6,7,3',4'-Pentamethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sinensetin

> <Canonical_Smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2

> <MMDid>
7181

> <Molecular_Formula>
C20H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.120905

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    3.3422  -12.5362    0.0000 C   0  0
    2.6285  -12.9466    0.0000 C   0  0  2  0  0  0
    3.3422  -11.7086    0.0000 C   0  0
    4.0629  -12.9534    0.0000 C   0  0
    1.9147  -12.5362    0.0000 O   0  0
    2.6285  -13.7707    0.0000 C   0  0  1  0  0  0
    4.0629  -11.2948    0.0000 C   0  0
    2.6250  -11.2948    0.0000 O   0  0
    4.7767  -12.5362    0.0000 C   0  0
    4.0629  -13.7810    0.0000 O   0  0
    1.2009  -12.9466    0.0000 C   0  0  1  0  0  0
    1.9147  -14.1845    0.0000 C   0  0  2  0  0  0
    3.3422  -14.1845    0.0000 O   0  0
    4.7802  -11.7086    0.0000 C   0  0
    5.4905  -12.9569    0.0000 C   0  0
    1.2009  -13.7707    0.0000 C   0  0  2  0  0  0
    0.4871  -12.5362    0.0000 C   0  0
    1.9181  -15.0086    0.0000 O   0  0
    5.4974  -11.2983    0.0000 O   0  0
    6.2078  -12.5431    0.0000 C   0  0
    5.4871  -13.7845    0.0000 O   0  0
    0.4871  -14.1845    0.0000 O   0  0
   -0.2302  -12.9466    0.0000 O   0  0
    6.2112  -11.7121    0.0000 C   0  0
    6.9319  -11.3052    0.0000 C   0  0
    6.9319  -10.4776    0.0000 C   0  0
    7.6457  -11.7224    0.0000 C   0  0
    7.6526  -10.0638    0.0000 C   0  0
    8.3664  -11.3121    0.0000 C   0  0
    8.3698  -10.4845    0.0000 C   0  0
    7.6560   -9.2328    0.0000 O   0  0
    9.0905  -10.0707    0.0000 O   0  0
    1.9106  -11.7075    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  1
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  6
 17 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
  9 14  2  0
 12 16  1  0
 20 24  2  0
 29 30  2  0
  8 33  1  0
M  END
> <Source_Id>
C10187

> <Synonyms>
Swertiajaponin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swertiajaponin

> <Canonical_Smiles>
COc1cc2OC(=CC(=O)c2c(O)c1[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4

> <MMDid>
7182

> <Molecular_Formula>
C22H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.116215

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -1.2724   -0.8690    0.0000 C   0  0
   -1.2724   -0.0552    0.0000 C   0  0
   -0.5690   -1.2862    0.0000 C   0  0
   -1.9897   -1.2862    0.0000 C   0  0
   -0.5690    0.3655    0.0000 O   0  0
   -1.9897    0.3655    0.0000 C   0  0
    0.1483   -0.8690    0.0000 C   0  0
   -0.5690   -2.1207    0.0000 O   0  0
   -2.7103   -0.8690    0.0000 C   0  0
   -1.9897   -2.1207    0.0000 O   0  0
    0.1483   -0.0552    0.0000 C   0  0
   -2.7103   -0.0552    0.0000 C   0  0
    0.8966   -1.2621    0.0000 O   0  0
    0.8793    0.3655    0.0000 C   0  0
   -3.4448    0.3414    0.0000 O   0  0
    0.8793    1.1793    0.0000 C   0  0
    1.5897   -0.0552    0.0000 C   0  0
    1.5897    1.5966    0.0000 C   0  0
    2.3034    0.3655    0.0000 C   0  0
    2.3034    1.1793    0.0000 C   0  0
    1.5897    2.4241    0.0000 O   0  0
    3.0345    1.5759    0.0000 O   0  0
    3.7379    1.1414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
  7 11  2  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10188

> <Synonyms>
Tamarixetin
 Quercetin 4'-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tamarixetin

> <Canonical_Smiles>
COc1ccc(cc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <MMDid>
7183

> <Molecular_Formula>
C16H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.058305

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.8586   -0.0621    0.0000 C   0  0
   -0.8621   -0.8897    0.0000 C   0  0
   -1.5759    0.3552    0.0000 C   0  0
   -0.1379    0.3517    0.0000 O   0  0
   -0.1483   -1.3069    0.0000 C   0  0
   -1.5759   -1.3035    0.0000 C   0  0
   -2.2966   -0.0621    0.0000 C   0  0
   -1.5759    1.1862    0.0000 O   0  0
    0.5724   -0.0690    0.0000 C   0  0
    0.5690   -0.8966    0.0000 C   0  0
   -0.1517   -2.1345    0.0000 O   0  0
   -2.2966   -0.8897    0.0000 C   0  0
   -1.5759   -2.1310    0.0000 O   0  0
   -3.0138    0.3552    0.0000 O   0  0
   -2.2897    1.6000    0.0000 C   0  0
    1.2931    0.3448    0.0000 C   0  0
    1.2862   -1.3103    0.0000 O   0  0
   -3.7345   -0.0621    0.0000 C   0  0
    2.0069   -0.0759    0.0000 C   0  0
    1.2966    1.1724    0.0000 C   0  0
    2.7276    0.3379    0.0000 C   0  0
    2.0138    1.5828    0.0000 C   0  0
    2.7310    1.1690    0.0000 C   0  0
    3.4517    1.5759    0.0000 O   0  0
    4.1690    1.1621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  7 12  1  0
  9 10  2  0
 22 23  1  0
M  END
> <Source_Id>
C10189

> <Synonyms>
Tambulin
 Herbacetin 7,8,4'-trimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tambulin

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(OC)c(OC)c3O2

> <MMDid>
7184

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   -0.4793    0.0690    0.0000 C   0  0
   -0.4828   -0.7621    0.0000 C   0  0
   -1.1966    0.4828    0.0000 C   0  0
    0.2414    0.4793    0.0000 O   0  0
   -1.1966   -1.1759    0.0000 C   0  0
    0.2345   -1.1793    0.0000 C   0  0
   -1.9138    0.0690    0.0000 C   0  0
   -1.1931    1.3103    0.0000 O   0  0
    0.9586    0.0621    0.0000 C   0  0
   -1.9138   -0.7621    0.0000 C   0  0
   -1.1931   -2.0069    0.0000 O   0  0
    0.9552   -0.7655    0.0000 C   0  0
    0.2310   -2.0103    0.0000 O   0  0
   -2.6310    0.4828    0.0000 O   0  0
   -1.9138    1.7276    0.0000 C   0  0
    1.6793    0.4724    0.0000 C   0  0
   -2.6310   -1.1759    0.0000 O   0  0
   -1.9103   -2.4207    0.0000 C   0  0
   -3.3448    0.0690    0.0000 C   0  0
    1.6793    1.3000    0.0000 C   0  0
    2.3931    0.0552    0.0000 C   0  0
   -3.3483   -0.7621    0.0000 C   0  0
    2.4000    1.7138    0.0000 C   0  0
    3.1103    0.4655    0.0000 C   0  0
    3.1138    1.2931    0.0000 C   0  0
    3.8345    1.7069    0.0000 O   0  0
    4.5483    1.2931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 20 23  2  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  7 10  1  0
  9 12  2  0
 24 25  2  0
M  END
> <Source_Id>
C10190

> <Synonyms>
Tangeretin
 5,6,7,8,4'-Pentamethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tangeretin

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
7185

> <Molecular_Formula>
C20H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.120905

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -0.7172   -0.2172    0.0000 C   0  0
   -0.7207   -1.0448    0.0000 C   0  0
   -1.4345    0.1966    0.0000 C   0  0
    0.0034    0.1931    0.0000 O   0  0
   -1.4345   -1.4621    0.0000 C   0  0
   -0.0034   -1.4655    0.0000 C   0  0
   -2.1552   -0.2172    0.0000 C   0  0
   -1.4345    1.0276    0.0000 O   0  0
    0.7138   -0.2207    0.0000 C   0  0
   -2.1552   -1.0448    0.0000 C   0  0
   -1.4310   -2.2897    0.0000 O   0  0
    0.7103   -1.0517    0.0000 C   0  0
   -0.0069   -2.2931    0.0000 O   0  0
   -2.8724    0.1966    0.0000 O   0  0
   -2.1483    1.4414    0.0000 C   0  0
    1.4345    0.1862    0.0000 C   0  0
   -2.8724   -1.4621    0.0000 O   0  0
   -3.5862   -0.2172    0.0000 C   0  0
    1.4379    1.0138    0.0000 C   0  0
    2.1483   -0.2310    0.0000 C   0  0
    2.1552    1.4276    0.0000 C   0  0
    2.8690    0.1793    0.0000 C   0  0
    2.8724    1.0103    0.0000 C   0  0
    2.1621    2.2586    0.0000 O   0  0
    3.5931    1.4241    0.0000 O   0  0
    2.8793    2.6655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  7 10  1  0
  9 12  2  0
 22 23  2  0
M  END
> <Source_Id>
C10191

> <Synonyms>
Thymonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thymonin

> <Canonical_Smiles>
COc1cc(ccc1O)C2=CC(=O)c3c(O)c(O)c(OC)c(OC)c3O2

> <MMDid>
7186

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.2103   -0.8759    0.0000 C   0  0
   -1.2069   -0.0483    0.0000 C   0  0
   -0.4931   -1.2966    0.0000 C   0  0
   -1.9241   -1.2931    0.0000 C   0  0
   -0.4862    0.3621    0.0000 O   0  0
   -1.9241    0.3655    0.0000 C   0  0
    0.2241   -0.8828    0.0000 C   0  0
   -0.4966   -2.1276    0.0000 O   0  0
   -2.6448   -0.8759    0.0000 C   0  0
   -1.9207   -2.1241    0.0000 O   0  0
    0.2276   -0.0552    0.0000 C   0  0
   -2.6448   -0.0483    0.0000 C   0  0
    0.9448    0.3552    0.0000 C   0  0
   -3.3621    0.3655    0.0000 O   0  0
    1.6621   -0.0621    0.0000 C   0  0
    0.9483    1.1828    0.0000 C   0  0
    2.3828    0.3483    0.0000 C   0  0
    1.6690    1.5966    0.0000 C   0  0
    2.3862    1.1759    0.0000 C   0  0
    3.0931   -0.0690    0.0000 O   0  0
    1.6724    2.4241    0.0000 O   0  0
    3.1069    1.5897    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
  7 11  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10192

> <Synonyms>
Tricetin
 5,7,3',4',5'-Pentahydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tricetin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3

> <MMDid>
7187

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   -1.4724   -1.0103    0.0000 C   0  0
   -1.4690   -0.1793    0.0000 C   0  0
   -0.7552   -1.4310    0.0000 C   0  0
   -2.1828   -1.4276    0.0000 C   0  0
   -0.7483    0.2276    0.0000 O   0  0
   -2.1828    0.2310    0.0000 C   0  0
   -0.0345   -1.0172    0.0000 C   0  0
   -0.7586   -2.2586    0.0000 O   0  0
   -2.9000   -1.0103    0.0000 C   0  0
   -2.1828   -2.2552    0.0000 O   0  0
   -0.0310   -0.1862    0.0000 C   0  0
   -2.9000   -0.1793    0.0000 C   0  0
    0.6897    0.2241    0.0000 C   0  0
   -3.6207    0.2310    0.0000 O   0  0
    1.4034   -0.1931    0.0000 C   0  0
    0.6897    1.0483    0.0000 C   0  0
    2.1241    0.2138    0.0000 C   0  0
    1.4103    1.4621    0.0000 C   0  0
    2.1276    1.0448    0.0000 C   0  0
    2.8379   -0.2000    0.0000 O   0  0
    1.4138    2.2931    0.0000 O   0  0
    2.8448    1.4586    0.0000 O   0  0
    3.5586    0.2103    0.0000 C   0  0
    2.1345    2.7034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
  7 11  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10193

> <Synonyms>
Tricin
 Tricetin 3',5'-di-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tricin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
7188

> <Molecular_Formula>
C17H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.073955

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   -0.2966    0.1138    0.0000 C   0  0
   -0.3000   -0.7172    0.0000 C   0  0
    0.4241    0.5207    0.0000 O   0  0
   -1.0138    0.5241    0.0000 C   0  0
   -1.0138   -1.1345    0.0000 C   0  0
    0.4172   -1.1379    0.0000 C   0  0
    1.1414    0.1069    0.0000 C   0  0
   -1.7276    0.1138    0.0000 C   0  0
   -1.7310   -0.7172    0.0000 C   0  0
   -1.0103   -1.9621    0.0000 O   0  0
    1.1379   -0.7241    0.0000 C   0  0
    0.4138   -1.9655    0.0000 O   0  0
    1.8621    0.5172    0.0000 C   0  0
   -2.5172    0.3724    0.0000 O   0  0
   -2.5207   -0.9724    0.0000 C   0  0
    1.8483   -1.1379    0.0000 O   0  0
    1.8621    1.3414    0.0000 C   0  0
    2.5759    0.0966    0.0000 C   0  0
   -3.0069   -0.2966    0.0000 C   0  0  3  0  0  0
    2.5828    1.7552    0.0000 C   0  0
    3.2966    0.5069    0.0000 C   0  0
   -3.8310   -0.2966    0.0000 C   0  0
    3.3000    1.3379    0.0000 C   0  0
    2.5862    2.5862    0.0000 O   0  0
   -4.2448   -1.0069    0.0000 C   0  0
   -4.2414    0.4207    0.0000 C   0  0
    4.0138    1.7517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  1  4
 20 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
  7 11  2  0
  8  9  1  0
 15 19  1  0
 21 23  2  0
M  END
> <Source_Id>
C10194

> <Synonyms>
Velloquercetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Velloquercetin

> <Canonical_Smiles>
CC(=C)C1Cc2c(O)c3C(=O)C(=C(Oc3cc2O1)c4ccc(O)c(O)c4)O

> <MMDid>
7189

> <Molecular_Formula>
C20H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.089605

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    3.3458   -9.8417    0.0000 C   0  0  2  0  0  0
    3.3458  -10.6708    0.0000 C   0  0  2  0  0  0
    4.0662  -11.0875    0.0000 C   0  0  1  0  0  0
    4.7824  -10.6708    0.0000 O   0  0
    4.7824   -9.8417    0.0000 C   0  0  1  0  0  0
    4.0662   -9.4292    0.0000 C   0  0  1  0  0  0
    4.0672  -11.9167    0.0000 C   0  0
    2.6274  -11.0879    0.0000 O   0  0
    2.6274   -9.4288    0.0000 O   0  0
    4.0672   -8.6000    0.0000 O   0  0
    5.5013   -9.4297    0.0000 C   0  0
    5.5019   -8.6005    0.0000 O   0  0
    4.7835  -12.3299    0.0000 C   0  0
    4.7801  -13.1582    0.0000 C   0  0
    5.5050  -11.9195    0.0000 O   0  0
    3.3476  -12.3299    0.0000 C   0  0
    4.0690  -13.5726    0.0000 C   0  0
    5.4981  -13.5761    0.0000 C   0  0
    6.2153  -12.3367    0.0000 C   0  0
    3.3442  -13.1582    0.0000 C   0  0
    2.6262  -11.9161    0.0000 O   0  0
    4.0690  -14.4044    0.0000 O   0  0
    6.2119  -13.1651    0.0000 C   0  0
    5.4946  -14.4044    0.0000 O   0  0
    6.9366  -11.9264    0.0000 C   0  0
    2.6227  -13.5726    0.0000 C   0  0  2  0  0  0
    7.6512  -12.3436    0.0000 C   0  0
    6.9366  -11.0981    0.0000 C   0  0
    1.9082  -13.1582    0.0000 O   0  0
    2.6227  -14.4044    0.0000 C   0  0  1  0  0  0
    8.3726  -11.9333    0.0000 C   0  0
    7.6581  -10.6836    0.0000 C   0  0
    1.1903  -13.5726    0.0000 C   0  0  1  0  0  0
    1.9082  -14.8148    0.0000 C   0  0  2  0  0  0
    3.3442  -14.8148    0.0000 O   0  0
    8.3761  -11.1050    0.0000 C   0  0
    1.1903  -14.4044    0.0000 C   0  0  2  0  0  0
    0.4689  -13.1582    0.0000 C   0  0
    1.9082  -15.6466    0.0000 O   0  0
    9.0974  -10.6905    0.0000 O   0  0
    0.4689  -14.8148    0.0000 O   0  0
   -0.2449  -13.5726    0.0000 O   0  0
  2  8  1  6
  2  3  1  0
  1  9  1  1
  3  4  1  0
  6 10  1  6
  4  5  1  0
  5 11  1  1
  5  6  1  0
 11 12  1  0
  6  1  1  0
  3  7  1  1
  1  2  1  0
  7 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  2  0
 19 25  1  0
 26 20  1  1
 25 27  2  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  2  0
 29 33  1  0
 30 34  1  0
 30 35  1  6
 31 36  2  0
 33 37  1  0
 33 38  1  1
 34 39  1  1
 36 40  1  0
 37 41  1  6
 38 42  1  0
 17 20  2  0
 19 23  2  0
 32 36  1  0
 34 37  1  0
 13  7  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Source_Id>
C10195

> <Synonyms>
Vicenin-2
 Apigenin-6,8-di-C-glycoside
 5,7,4'-Trihydroxyflavone-6,8-di-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vicenin-2

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)cc5

> <MMDid>
7190

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    3.3549   -9.8533    0.0000 C   0  0  1  0  0  0
    3.3549  -10.6783    0.0000 C   0  0  2  0  0  0
    4.0711  -11.0908    0.0000 C   0  0  1  0  0  0
    4.7831  -10.6783    0.0000 O   0  0
    4.7831   -9.8533    0.0000 C   0  0  2  0  0  0
    4.0711   -9.4408    0.0000 C   0  0  2  0  0  0
    4.0721  -11.9158    0.0000 C   0  0
    2.6406  -11.0911    0.0000 O   0  0
    2.6406   -9.4404    0.0000 O   0  0
    4.0721   -8.6158    0.0000 O   0  0
    5.4979   -9.4413    0.0000 C   0  0
    4.7866  -12.3296    0.0000 C   0  0
    4.7832  -13.1579    0.0000 C   0  0
    5.5046  -11.9193    0.0000 O   0  0
    3.3508  -12.3296    0.0000 C   0  0
    4.0721  -13.5759    0.0000 C   0  0
    5.4977  -13.5793    0.0000 C   0  0
    6.2184  -12.3365    0.0000 C   0  0
    3.3473  -13.1579    0.0000 C   0  0
    2.6293  -11.9158    0.0000 O   0  0
    4.0721  -14.4042    0.0000 O   0  0
    6.2150  -13.1648    0.0000 C   0  0
    5.4943  -14.4042    0.0000 O   0  0
    6.9398  -11.9262    0.0000 C   0  0
    2.6259  -13.5759    0.0000 C   0  0  2  0  0  0
    7.6543  -12.3434    0.0000 C   0  0
    6.9398  -11.0978    0.0000 C   0  0
    1.9113  -13.1579    0.0000 O   0  0
    2.6259  -14.4042    0.0000 C   0  0  1  0  0  0
    8.3758  -11.9331    0.0000 C   0  0
    7.6612  -10.6833    0.0000 C   0  0
    1.1900  -13.5759    0.0000 C   0  0  1  0  0  0
    1.9113  -14.8145    0.0000 C   0  0  2  0  0  0
    3.3473  -14.8145    0.0000 O   0  0
    8.3792  -11.1047    0.0000 C   0  0
    1.1900  -14.4042    0.0000 C   0  0  2  0  0  0
    0.4720  -13.1579    0.0000 C   0  0
    1.9113  -15.6462    0.0000 O   0  0
    9.0971  -10.6902    0.0000 O   0  0
    0.4720  -14.8145    0.0000 O   0  0
   -0.2418  -13.5759    0.0000 O   0  0
  2  3  1  0
  1  9  1  6
  3  4  1  0
  6 10  1  1
  4  5  1  0
  5 11  1  6
  5  6  1  0
  6  1  1  0
  3  7  1  1
  1  2  1  0
  2  8  1  6
 12  7  1  0
 12 13  2  0
 12 14  1  0
  7 15  2  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 25 19  1  1
 24 26  2  0
 24 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  2  0
 28 32  1  0
 29 33  1  0
 29 34  1  6
 30 35  2  0
 32 36  1  0
 32 37  1  1
 33 38  1  1
 35 39  1  0
 36 40  1  6
 37 41  1  0
 16 19  2  0
 18 22  2  0
 31 35  1  0
 33 36  1  0
M  END
> <Source_Id>
C10196

> <Synonyms>
Violanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Violanthin

> <Canonical_Smiles>
C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c4C(=O)C=C(Oc24)c5ccc(O)cc5

> <MMDid>
7191

> <Molecular_Formula>
C27H30O14

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.16356

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.6207   -0.8276    0.0000 C   0  0
   -0.6172    0.0034    0.0000 C   0  0
    0.0966   -1.2414    0.0000 C   0  0
   -1.3345   -1.2379    0.0000 C   0  0
   -1.3345    0.4207    0.0000 C   0  0
    0.1034    0.4172    0.0000 O   0  0
    0.8172   -0.8310    0.0000 C   0  0
    0.0931   -2.0655    0.0000 O   0  0
   -2.0483   -0.8276    0.0000 C   0  0
   -1.3310   -2.0621    0.0000 O   0  0
   -2.0483    0.0034    0.0000 C   0  0
   -1.3345    1.2448    0.0000 O   0  0
    0.8207   -0.0034    0.0000 C   0  0
   -2.7655    0.4138    0.0000 O   0  0
   -2.0483    1.6586    0.0000 C   0  0
    1.5414    0.4103    0.0000 C   0  0
    2.2552   -0.0069    0.0000 C   0  0
    1.5414    1.2379    0.0000 C   0  0
    2.9759    0.4069    0.0000 C   0  0
    2.2621    1.6517    0.0000 C   0  0
    2.9793    1.2345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
  7 13  2  0
  9 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C10197

> <Synonyms>
Wogonin
 Norwogonin 8-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wogonin

> <Canonical_Smiles>
COc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccccc3

> <MMDid>
7192

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 24 29  0  0  1  0            999 V2000
    0.3655    0.1724    0.0000 C   0  0  2  0  0  0
   -0.3483   -0.2345    0.0000 C   0  0  2  0  0  0
    0.9690   -0.3862    0.0000 C   0  0
    0.3690    0.9931    0.0000 C   0  0
    1.0138    0.6655    0.0000 O   0  0
   -1.0586    0.1793    0.0000 C   0  0
   -0.1862   -1.0414    0.0000 O   0  0
    0.6310   -1.1310    0.0000 C   0  0
    1.7862   -0.3069    0.0000 C   0  0
   -0.3448    1.4034    0.0000 O   0  0
   -1.0552    1.0000    0.0000 C   0  0
   -1.7621   -0.2345    0.0000 C   0  0
    1.1069   -1.7966    0.0000 C   0  0
    2.2586   -0.9724    0.0000 C   0  0
   -1.7621    1.4034    0.0000 C   0  0
   -2.4759    0.1793    0.0000 C   0  0
    1.9172   -1.7172    0.0000 C   0  0
    3.0724   -1.0690    0.0000 O   0  0
   -2.4759    1.0000    0.0000 C   0  0
   -1.9310    2.2034    0.0000 O   0  0
    2.5207   -2.2724    0.0000 O   0  0
    3.2345   -1.8724    0.0000 C   0  0
   -3.0793    1.5483    0.0000 O   0  0
   -2.7448    2.2966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
  7  8  1  0
 10 11  1  0
 14 17  1  0
 16 19  1  0
 21 22  1  0
 23 24  1  0
M  END
> <Source_Id>
C10198

> <Synonyms>
(-)-Acanthocarpan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Acanthocarpan

> <Canonical_Smiles>
O[C@@]12COc3c4OCOc4ccc3[C@@H]1Oc5cc6OCOc6cc25

> <MMDid>
7193

> <Molecular_Formula>
C17H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.058305

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.9103    0.1931    0.0000 C   0  0
   -0.9069    1.0207    0.0000 C   0  0
   -0.1931   -0.2241    0.0000 C   0  0
   -1.6241   -0.2207    0.0000 C   0  0
   -0.1862    1.4345    0.0000 O   0  0
   -1.6241    1.4379    0.0000 C   0  0
    0.5207    0.1862    0.0000 C   0  0
   -0.2000   -1.0517    0.0000 O   0  0
   -2.3448    0.1931    0.0000 C   0  0
    0.5241    1.0172    0.0000 C   0  0
   -2.3448    1.0207    0.0000 C   0  0
    1.2379   -0.2276    0.0000 C   0  0
   -3.0621   -0.2207    0.0000 O   0  0
   -3.0621    1.4379    0.0000 O   0  0
    1.2310   -1.0552    0.0000 C   0  0
    1.9552    0.1828    0.0000 C   0  0
   -3.7828    0.1931    0.0000 C   0  0
    1.9483   -1.4759    0.0000 C   0  0
    2.6724   -0.2345    0.0000 C   0  0
    2.6690   -1.0621    0.0000 C   0  0
    3.3862   -1.4828    0.0000 O   0  0
    4.1034   -1.0690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
  7 10  2  0
  9 11  1  0
 19 20  1  0
M  END
> <Source_Id>
C10199
CPD-7026

> <Synonyms>
Afrormosin
afrormosin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Afrormosin

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O)c(OC)cc3C2=O

> <MMDid>
7194

> <Molecular_Formula>
C17H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.084125

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   -0.2069   -0.1034    0.0000 C   0  0
    0.5138    0.3069    0.0000 C   0  0
   -0.9138    0.3103    0.0000 C   0  0
   -0.0379   -0.9172    0.0000 O   0  0
    1.1276   -0.2517    0.0000 C   0  0
    0.5172    1.1310    0.0000 C   0  0
   -0.9103    1.1379    0.0000 C   0  0
   -1.6241   -0.1000    0.0000 C   0  0
    0.7828   -1.0069    0.0000 C   0  0
    1.9552   -0.1759    0.0000 C   0  0
   -0.1931    1.5448    0.0000 O   0  0
   -1.6241    1.5483    0.0000 C   0  0
   -2.3379    0.3103    0.0000 C   0  0
    1.2621   -1.6828    0.0000 C   0  0
    2.4345   -0.8517    0.0000 C   0  0
   -2.3379    1.1379    0.0000 C   0  0
    2.0862   -1.6069    0.0000 C   0  0
   -3.0517    1.5483    0.0000 O   0  0
    2.5655   -2.2793    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C10200

> <Synonyms>
Anhydroglycinol
 3,9-Dihydroxypterocarpen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anhydroglycinol

> <Canonical_Smiles>
Oc1ccc2c(OCc3c2oc4cc(O)ccc34)c1

> <MMDid>
7195

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   -0.5034    0.1276    0.0000 C   0  0
   -1.2103   -0.2828    0.0000 C   0  0
   -0.5000    0.9586    0.0000 C   0  0
    0.2138   -0.2862    0.0000 C   0  0
   -1.9310    0.1276    0.0000 C   0  0
   -1.2103   -1.1138    0.0000 O   0  0
   -1.2103    1.3759    0.0000 C   0  0
    0.2207    1.3724    0.0000 O   0  0
    0.9345    0.1241    0.0000 C   0  0
    0.2103   -1.1172    0.0000 O   0  0
   -1.9276    0.9586    0.0000 C   0  0
   -2.7241   -0.1241    0.0000 O   0  0
   -1.9276   -1.5310    0.0000 C   0  0
    0.9379    0.9517    0.0000 C   0  0
    1.6517   -0.2931    0.0000 C   0  0
   -2.7172    1.2207    0.0000 O   0  0
   -3.2103    0.5517    0.0000 C   0  0
    2.3690    0.1172    0.0000 C   0  0
    1.6448   -1.1207    0.0000 C   0  0
    3.0828   -0.2966    0.0000 C   0  0
    2.3690    0.9483    0.0000 O   0  0
    2.3621   -1.5414    0.0000 C   0  0
    3.0793   -1.1276    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 15 18  1  0
 15 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  7 11  2  0
  9 14  2  0
 16 17  1  0
 22 23  2  0
M  END
> <Source_Id>
C10201

> <Synonyms>
Betavulgarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betavulgarin

> <Canonical_Smiles>
COc1c2OCOc2cc3OC=C(C(=O)c13)c4ccccc4O

> <MMDid>
7196

> <Molecular_Formula>
C17H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06339

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.0345    0.2483    0.0000 C   0  0
    0.7517   -0.1724    0.0000 C   0  0
   -0.6862   -0.1655    0.0000 C   0  0
    0.0379    1.0759    0.0000 C   0  0
    1.4690    0.2414    0.0000 C   0  0
    0.7448   -1.0000    0.0000 C   0  0
   -1.4034    0.2517    0.0000 C   0  0
   -0.6897   -0.9966    0.0000 O   0  0
   -0.6793    1.4931    0.0000 O   0  0
    2.1862   -0.1793    0.0000 C   0  0
    1.4690    1.0724    0.0000 O   0  0
    1.4621   -1.4172    0.0000 C   0  0
   -1.4000    1.0828    0.0000 C   0  0
   -2.1138   -0.1655    0.0000 C   0  0
    2.1828   -1.0069    0.0000 C   0  0
    1.4586   -2.2448    0.0000 O   0  0
   -2.1138    1.4931    0.0000 C   0  0
   -2.8310    0.2517    0.0000 C   0  0
    2.8931   -1.4241    0.0000 O   0  0
   -2.8310    1.0828    0.0000 C   0  0
    3.6138   -1.0138    0.0000 C   0  0
   -3.5483    1.4966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
  9 13  1  0
 12 15  1  0
 18 20  1  0
M  END
> <Source_Id>
C10202

> <Synonyms>
Bowdichione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bowdichione

> <Canonical_Smiles>
COC1=CC(=O)C(=CC1=O)C2=COc3cc(O)ccc3C2=O

> <MMDid>
7197

> <Molecular_Formula>
C16H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.04774

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.8172    0.2138    0.0000 C   0  0
   -0.8138    1.0414    0.0000 C   0  0
   -0.1000   -0.2069    0.0000 C   0  0
   -1.5276   -0.2034    0.0000 C   0  0
   -1.5276    1.4552    0.0000 C   0  0
   -0.0931    1.4517    0.0000 O   0  0
    0.6207    0.2069    0.0000 C   0  0
   -0.1034   -1.0345    0.0000 O   0  0
   -2.2448    0.2138    0.0000 C   0  0
   -1.5276   -1.0276    0.0000 O   0  0
   -2.2448    1.0414    0.0000 C   0  0
    0.6241    1.0379    0.0000 C   0  0
    1.3379   -0.2138    0.0000 C   0  0
   -2.9655    1.4552    0.0000 O   0  0
    1.3310   -1.0414    0.0000 C   0  0
    2.0552    0.2034    0.0000 C   0  0
   -3.6759    1.0414    0.0000 C   0  0
    2.0483   -1.4552    0.0000 C   0  0
    0.6138   -1.4483    0.0000 O   0  0
    2.7690   -0.2172    0.0000 C   0  0
    2.7655   -1.0483    0.0000 C   0  0
    3.4793   -1.4621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 21 22  1  0
  7 12  2  0
  9 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C10203

> <Synonyms>
Cajanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cajanin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)cc3O

> <MMDid>
7198

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.8414    0.3138    0.0000 C   0  0
   -0.8379    1.1414    0.0000 C   0  0
   -0.1276   -0.1069    0.0000 C   0  0
   -1.5552   -0.1034    0.0000 C   0  0
   -1.5552    1.5552    0.0000 C   0  0
   -0.1207    1.5517    0.0000 O   0  0
    0.5931    0.3069    0.0000 C   0  0
   -0.1310   -0.9379    0.0000 O   0  0
   -2.2724    0.3138    0.0000 C   0  0
   -1.5552   -0.9310    0.0000 O   0  0
   -2.2724    1.1414    0.0000 C   0  0
    0.5966    1.1345    0.0000 C   0  0
    1.3103   -0.1138    0.0000 C   0  0
   -2.9897    1.5552    0.0000 O   0  0
    1.3035   -0.9414    0.0000 C   0  0
    2.0276    0.3000    0.0000 C   0  0
   -3.7034    1.1414    0.0000 C   0  0
    2.0207   -1.3586    0.0000 C   0  0
    0.5862   -1.3517    0.0000 O   0  0
    2.7448   -0.1172    0.0000 C   0  0
    2.7414   -0.9483    0.0000 C   0  0
    0.5828   -2.1759    0.0000 C   0  0
    3.4517   -1.3621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
  7 12  1  0
  9 11  1  0
 20 21  2  0
M  END
> <Source_Id>
C10204

> <Synonyms>
Cajanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cajanol

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C(COc2c1)c3ccc(O)cc3OC

> <MMDid>
7199

> <Molecular_Formula>
C17H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.09469

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
    0.4517    0.2276    0.0000 C   0  0
   -0.2690   -0.1828    0.0000 C   0  0
    1.0655   -0.3310    0.0000 C   0  0
    0.4552    1.0552    0.0000 C   0  0
   -0.9759    0.2345    0.0000 C   0  0
   -0.1000   -0.9931    0.0000 O   0  0
    0.7207   -1.0828    0.0000 C   0  0
    1.8931   -0.2517    0.0000 C   0  0
   -0.2552    1.4690    0.0000 O   0  0
    1.1724    1.4621    0.0000 O   0  0
   -0.9724    1.0586    0.0000 C   0  0
   -1.6862   -0.1759    0.0000 C   0  0
    1.2000   -1.7621    0.0000 C   0  0
    2.3724   -0.9310    0.0000 C   0  0
   -1.6862    1.4724    0.0000 C   0  0
   -2.4000    0.2345    0.0000 C   0  0
    2.0276   -1.6828    0.0000 C   0  0
   -2.4000    1.0586    0.0000 C   0  0
    2.5035   -2.3552    0.0000 O   0  0
   -3.1138    1.4724    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
  8 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  6  7  1  0
  9 11  1  0
 14 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C10205
HMDB02326

> <Synonyms>
Coumestrol
Coumesterol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Coumestrol

> <Canonical_Smiles>
Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1

> <MMDid>
7200

> <Molecular_Formula>
C15H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.037175

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   -0.3759    0.5241    0.0000 C   0  0  2  0  0  0
    0.3448    0.9345    0.0000 C   0  0  2  0  0  0
   -1.0828    0.9414    0.0000 C   0  0
   -0.2069   -0.2862    0.0000 O   0  0
    0.9586    0.3759    0.0000 C   0  0
    0.3483    1.7621    0.0000 C   0  0
    1.0517    1.5000    0.0000 O   0  0
   -1.0793    1.7655    0.0000 C   0  0
   -1.7897    0.5310    0.0000 C   0  0
    0.6138   -0.3759    0.0000 C   0  0
    1.7862    0.4552    0.0000 C   0  0
   -0.3621    2.1759    0.0000 O   0  0
   -1.7897    2.1793    0.0000 C   0  0
   -2.5069    0.9414    0.0000 C   0  0
    1.0931   -1.0552    0.0000 C   0  0
    2.2655   -0.2241    0.0000 C   0  0
   -2.5069    1.7655    0.0000 C   0  0
    1.9207   -0.9759    0.0000 C   0  0
    0.7483   -1.8035    0.0000 C   0  0
   -3.2207    2.1793    0.0000 O   0  0
    2.3966   -1.6483    0.0000 O   0  0
   -0.0379   -1.7966    0.0000 C   0  0
    3.2172   -1.6310    0.0000 C   0  0
   -0.4552   -2.5069    0.0000 C   0  0
   -1.2828   -2.5000    0.0000 C   0  0
   -0.0517   -3.2276    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
  5 10  2  0
  8 12  1  0
 14 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C10206

> <Synonyms>
Cristacarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cristacarpin

> <Canonical_Smiles>
COc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1CC=C(C)C

> <MMDid>
7201

> <Molecular_Formula>
C21H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.146725

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -0.4034    0.6138    0.0000 C   0  0
   -1.1035    1.0138    0.0000 C   0  0
   -0.4069   -0.2103    0.0000 C   0  0
    0.3138    1.0172    0.0000 O   0  0
   -1.8172    0.6138    0.0000 C   0  0
   -1.0966    1.8310    0.0000 C   0  0
    0.3069   -0.6241    0.0000 C   0  0
   -1.1069   -0.6172    0.0000 C   0  0
    1.0207    0.6069    0.0000 C   0  0
   -1.8172   -0.2103    0.0000 C   0  0
   -2.5207    1.0241    0.0000 O   0  0
   -1.8035    2.2483    0.0000 C   0  0
    1.0172   -0.2138    0.0000 C   0  0
    0.3034   -1.4379    0.0000 O   0  0
   -1.1035   -1.4310    0.0000 O   0  0
   -2.5138    1.8414    0.0000 C   0  0
    1.7207   -0.6276    0.0000 C   0  0
   -3.3759    1.3862    0.0000 C   0  0
   -3.2483    2.4517    0.0000 C   0  0
    1.7172   -1.4379    0.0000 C   0  0
    2.4241   -0.2207    0.0000 C   0  0
    2.4172   -1.8483    0.0000 C   0  0
    1.0069   -1.8414    0.0000 O   0  0
    3.1276   -0.6310    0.0000 C   0  0
    3.1241   -1.4448    0.0000 C   0  0
    3.8241   -1.8517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  2  0
 22 25  2  0
 25 26  1  0
  8 10  2  0
  9 13  1  0
 12 16  1  0
 24 25  1  0
M  END
> <Source_Id>
C10207

> <Synonyms>
Cyclokievitone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclokievitone

> <Canonical_Smiles>
CC1(C)Oc2cc(O)c3C(=O)C(COc3c2C=C1)c4ccc(O)cc4O

> <MMDid>
7202

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -1.0552    0.1345    0.0000 C   0  0
   -1.0517    0.9655    0.0000 C   0  0
   -0.3379   -0.2793    0.0000 C   0  0
   -1.7690   -0.2759    0.0000 C   0  0
   -0.3310    1.3793    0.0000 O   0  0
   -1.7690    1.3828    0.0000 C   0  0
    0.3759    0.1310    0.0000 C   0  0
   -0.3414   -1.1103    0.0000 O   0  0
   -2.4897    0.1345    0.0000 C   0  0
    0.3793    0.9586    0.0000 C   0  0
   -2.4897    0.9655    0.0000 C   0  0
    1.0931   -0.2862    0.0000 C   0  0
   -3.2069    1.3828    0.0000 O   0  0
    1.0862   -1.1138    0.0000 C   0  0
    1.8103    0.1241    0.0000 C   0  0
    1.8035   -1.5345    0.0000 C   0  0
    2.5276   -0.2897    0.0000 C   0  0
    2.5241   -1.1207    0.0000 C   0  0
    3.2414   -1.5414    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7 10  2  0
  9 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C10208
HMDB03312
DAIDZEIN

> <Synonyms>
Daidzein
Daidzein
daidzein

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Daidzein

> <Canonical_Smiles>
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <MMDid>
7203

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 40 45  0  0  1  0            999 V2000
    8.4537   -6.8136    0.0000 C   0  0  2  0  0  0
    7.7399   -6.3998    0.0000 C   0  0
    9.1778   -6.4067    0.0000 C   0  0  1  0  0  0
    7.7433   -5.5687    0.0000 C   0  0
    7.0261   -6.8136    0.0000 C   0  0
    9.1813   -5.5756    0.0000 C   0  0  2  0  0  0
    9.8882   -6.8274    0.0000 O   0  0
    8.4640   -5.1619    0.0000 O   0  0
    7.0295   -5.1584    0.0000 C   0  0
    6.3088   -6.3998    0.0000 C   0  0
    6.3095   -7.2168    0.0000 O   0  0
    9.8985   -5.1653    0.0000 C   0  0
    6.3088   -5.5687    0.0000 C   0  0
   10.6123   -5.5825    0.0000 C   0  0
    9.8985   -4.3377    0.0000 C   0  0
    5.5882   -5.1584    0.0000 O   0  0
   11.3330   -5.1756    0.0000 C   0  0
   10.6192   -3.9274    0.0000 C   0  0
   11.3364   -4.3446    0.0000 C   0  0
   12.0571   -3.9308    0.0000 O   0  0
    8.4537   -7.6377    0.0000 C   0  0
    9.1640   -8.0481    0.0000 C   0  0
    7.7399   -8.0446    0.0000 C   0  0
    9.1571   -8.8687    0.0000 C   0  0
    9.8744   -7.6481    0.0000 O   0  0
    7.7364   -8.8653    0.0000 C   0  0
    9.8606   -9.2894    0.0000 C   0  0
    8.4468   -9.2825    0.0000 C   0  0
   10.5813   -8.0618    0.0000 C   0  0  1  0  0  0
   10.5744   -8.8825    0.0000 C   0  0  1  0  0  0
    8.4468  -10.1101    0.0000 O   0  0
   11.3054   -7.6550    0.0000 C   0  0
   11.2916   -9.3032    0.0000 O   0  0
   12.0192   -8.0722    0.0000 C   0  0
   11.3088   -6.8239    0.0000 C   0  0
   12.7399   -7.6653    0.0000 C   0  0
   12.0330   -6.4136    0.0000 C   0  0
   12.7468   -6.8377    0.0000 C   0  0
   13.4675   -6.4239    0.0000 O   0  0
    7.0275   -7.6286    0.0000 O   0  0
  6  8  1  0
 10 13  1  0
 18 19  1  0
  1 21  1  6
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  6
  9 13  2  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  6
 30 33  1  1
 32 34  2  0
 32 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 38 39  1  0
 26 28  2  0
 29 30  1  0
 37 38  1  0
 23 40  1  0
M  END
> <Source_Id>
C10209

> <Synonyms>
Afzelechin-(4alpha->8)-afzelechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Afzelechin-(4alpha->8)-afzelechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)cc5)c2O[C@@H]1c6ccc(O)cc6

> <MMDid>
7204

> <Molecular_Formula>
C30H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.1526

$$$$

  SciTegic01210910582D

134149  0  0  1  0            999 V2000
   20.7497  -10.5610    0.0000 C   0  0
   20.0727  -10.9508    0.0000 C   0  0
   20.0738  -11.7341    0.0000 C   0  0
   20.7554  -12.1291    0.0000 C   0  0
   21.4319  -11.7322    0.0000 C   0  0
   21.4309  -10.9490    0.0000 C   0  0
   22.1104  -10.5545    0.0000 O   0  0
   22.1135  -12.1272    0.0000 O   0  0
   20.7565  -12.9124    0.0000 O   0  0
   19.3912  -10.5597    0.0000 C   0  0
   20.7332   -8.8943    0.0000 C   0  0
   14.3000   -9.2500    0.0000 C   0  0
   15.0020   -8.8500    0.0000 C   0  0
   15.8540   -9.3042    0.0000 O   0  0
   15.0020   -8.0458    0.0000 O   0  0
   13.6022   -8.8500    0.0000 C   0  0
   12.9086   -9.2500    0.0000 C   0  0
   12.9086  -10.0541    0.0000 C   0  0
   13.6022  -10.4583    0.0000 C   0  0
   14.3000  -10.0541    0.0000 C   0  0
   12.2108   -8.8500    0.0000 O   0  0
   12.2108  -10.4583    0.0000 O   0  0
   13.6022  -11.2625    0.0000 O   0  0
   16.4667  -10.5083    0.0000 C   0  0
   17.2478  -10.1041    0.0000 O   0  0
   15.7730  -10.1041    0.0000 O   0  0
   16.4667  -11.3125    0.0000 C   0  0
   16.5496   -8.0917    0.0000 C   0  0  2  0  0  0
   16.5500   -8.8958    0.0000 C   0  0  1  0  0  0
   17.2481   -9.2996    0.0000 C   0  0  2  0  0  0
   17.9414   -8.8992    0.0000 C   0  0  1  0  0  0
   17.9410   -8.0909    0.0000 C   0  0  2  0  0  0
   17.2472   -7.6913    0.0000 O   0  0
   15.7770  -11.7102    0.0000 C   0  0
   16.4707  -12.9185    0.0000 C   0  0
   17.1685  -12.5143    0.0000 C   0  0
   17.1685  -11.7102    0.0000 C   0  0
   15.7770  -12.5143    0.0000 C   0  0
   17.8663  -12.9185    0.0000 O   0  0
   16.4707  -13.7227    0.0000 O   0  0
   15.0792  -12.9185    0.0000 O   0  0
   18.6386   -7.6905    0.0000 C   0  0
   19.3366   -8.0902    0.0000 O   0  0
   20.0300   -7.6898    0.0000 C   0  0
   20.7322   -8.0894    0.0000 C   0  0
   20.0296   -6.8814    0.0000 O   0  0
   21.4232   -9.2953    0.0000 C   0  0
   22.1208   -8.8949    0.0000 C   0  0
   22.1203   -8.0907    0.0000 C   0  0
   21.4223   -7.6869    0.0000 C   0  0
   22.8179   -7.6862    0.0000 O   0  0
   22.8188   -9.2945    0.0000 O   0  0
   21.4236  -10.0994    0.0000 O   0  0
   18.6992  -10.9667    0.0000 O   0  0
   19.3853   -9.5239    0.0000 O   0  0
   16.5394   -7.0831    0.0000 O   0  0
   10.4195   -4.1198    0.0000 C   0  0  2  0  0  0
   11.0830   -3.7322    0.0000 C   0  0  2  0  0  0
    9.7671   -3.7322    0.0000 C   0  0  1  0  0  0
   10.4161   -4.8299    0.0000 O   0  0
   11.0830   -2.9755    0.0000 C   0  0  2  0  0  0
   11.7390   -4.1456    0.0000 O   0  0
    9.7671   -2.9755    0.0000 C   0  0  2  0  0  0
    8.5498   -4.3539    0.0000 O   0  0
    9.8644   -5.2383    0.0000 C   0  0
   10.4195   -2.5989    0.0000 O   0  0
   11.7390   -4.9098    0.0000 C   0  0
    9.1173   -2.5989    0.0000 C   0  0
    8.5498   -5.1960    0.0000 C   0  0
    9.8471   -5.9603    0.0000 C   0  0
    9.2369   -4.8742    0.0000 O   0  0
   12.3914   -5.2857    0.0000 C   0  0
   11.0864   -5.2857    0.0000 O   0  0
    8.5380   -3.0859    0.0000 O   0  0
    7.8932   -5.5760    0.0000 C   0  0
    9.1816   -5.5899    0.0000 O   0  0
    9.1946   -6.3541    0.0000 C   0  0
   10.5099   -6.3265    0.0000 C   0  0
   12.3914   -6.0526    0.0000 C   0  0
   13.0480   -4.9098    0.0000 C   0  0
    7.8815   -2.7059    0.0000 C   0  0
    7.8932   -6.3429    0.0000 C   0  0
    7.2373   -5.1960    0.0000 C   0  0
    9.2015   -7.1136    0.0000 C   0  0
   10.5272   -7.0894    0.0000 C   0  0
   13.0480   -6.4394    0.0000 C   0  0
   13.7150   -5.2857    0.0000 C   0  0
    7.2248   -3.0859    0.0000 C   0  0
    7.8815   -1.9458    0.0000 O   0  0
    7.2373   -6.7258    0.0000 C   0  0
    6.5704   -5.5760    0.0000 C   0  0
    9.8713   -7.4873    0.0000 C   0  0
    8.5484   -7.5038    0.0000 O   0  0
   11.1865   -7.4556    0.0000 O   0  0
   13.7150   -6.0526    0.0000 C   0  0
   13.0480   -7.1962    0.0000 O   0  0
   14.3716   -4.9064    0.0000 O   0  0
    7.2248   -3.8494    0.0000 C   0  0
    6.5724   -2.7059    0.0000 C   0  0
    6.5704   -6.3429    0.0000 C   0  0
    7.2407   -7.4899    0.0000 O   0  0
    5.9180   -5.1960    0.0000 O   0  0
    9.8574   -8.3598    0.0000 O   0  0
   14.3750   -6.4291    0.0000 O   0  0
    6.5724   -4.2399    0.0000 C   0  0
    5.9097   -3.0859    0.0000 C   0  0
    5.9180   -6.7154    0.0000 O   0  0
    5.9097   -3.8494    0.0000 C   0  0
    6.5724   -4.9963    0.0000 O   0  0
    5.2530   -2.7025    0.0000 O   0  0
    5.2496   -4.2295    0.0000 O   0  0
   11.7627   -2.5770    0.0000 O   0  0
   12.4495   -2.9703    0.0000 C   0  0
   13.1292   -2.5718    0.0000 C   0  0
   12.4526   -3.7619    0.0000 O   0  0
   13.8086   -2.9684    0.0000 C   0  0
   14.4924   -2.5700    0.0000 C   0  0
   14.4893   -1.7825    0.0000 C   0  0
   13.8025   -1.3892    0.0000 C   0  0
   13.1271   -1.7877    0.0000 C   0  0
   13.7995   -0.6018    0.0000 O   0  0
   15.1731   -1.3840    0.0000 O   0  0
   15.1792   -2.9632    0.0000 O   0  0
   14.5093   -4.3101    0.0000 O   0  0
   15.8632   -6.6821    0.0000 C   0  0
   15.1796   -7.0737    0.0000 O   0  0
   15.8680   -5.8946    0.0000 C   0  0
   16.5495   -5.5059    0.0000 C   0  0
   16.5544   -4.7184    0.0000 C   0  0
   15.8715   -4.3184    0.0000 C   0  0
   15.1922   -4.7100    0.0000 C   0  0
   15.1873   -5.4975    0.0000 C   0  0
   17.2421   -4.3268    0.0000 O   0  0
   15.8764   -3.5309    0.0000 O   0  0
 24 26  2  0
  6  7  1  0
 24 27  1  0
 13 14  1  0
  5  8  1  0
 13 15  2  0
 29 14  1  1
  4  9  1  0
  2 10  1  0
  1  2  2  0
  2  3  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 42  1  6
 32 33  1  0
 42 43  1  0
 33 28  1  0
 43 44  1  0
 28 29  1  0
 44 45  1  0
 30 25  1  6
 44 46  2  0
  3  4  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 45 11  1  0
 11 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 45  2  0
 27 34  1  0
 49 51  1  0
 34 38  2  0
 48 52  1  0
 35 36  2  0
 47 53  1  0
 36 37  1  0
 10 54  2  0
 10 55  1  0
 37 27  2  0
 31 55  1  1
 28 56  1  1
 18 19  2  0
 35 38  1  0
 19 20  1  0
 36 39  1  0
 20 12  2  0
 35 40  1  0
  4  5  1  0
 38 41  1  0
 17 21  1  0
 18 22  1  0
  1 11  1  0
 19 23  1  0
  5  6  2  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 85 94  1  0
 86 95  1  0
 86 96  1  0
 87 97  1  0
 88 98  1  0
 88 99  2  0
 90100  1  0
 90101  1  0
 91102  1  0
 92103  1  0
 95104  1  0
 98105  2  0
 99106  1  0
100107  1  0
105108  1  0
105109  1  0
106110  1  0
108111  1  0
 63 66  1  0
 85 92  2  0
 87 95  2  0
 91100  2  0
106108  2  0
 98 83  1  0
 78 79  1  0
 61112  1  6
112113  1  0
113114  1  0
113115  2  0
114116  2  0
116117  1  0
117118  2  0
118119  1  0
119120  2  0
120114  1  0
119121  1  0
118122  1  0
117123  1  0
116124  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  1
 58 61  1  0
 58 62  1  6
 59 63  1  0
 59 64  1  6
 60 65  1  0
 61 66  1  0
 62 67  1  0
 63 68  1  1
 64 69  1  0
 65 70  1  0
 65 71  2  0
 67 72  1  0
 67 73  2  0
 68 74  1  0
 69 75  1  0
 69 76  2  0
 70 77  1  0
 70 78  2  0
 72 79  1  0
 72 80  2  0
 56125  1  0
 74 81  1  0
125126  2  0
 75 82  1  0
125127  1  0
 75 83  2  0
 77 84  2  0
 78 85  1  0
 79 86  2  0
 80 87  1  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132127  2  0
 81 88  1  0
129133  1  0
 81 89  2  0
130134  1  0
131124  1  0
 82 90  2  0
 83 91  1  0
 84 92  1  0
 84 93  1  0
 20 34  1  0
M  END
> <Source_Id>
C10210

> <Synonyms>
Agrimoniin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agrimoniin

> <Canonical_Smiles>
Oc1cc(C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5C(=O)O[C@H]3[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7c8c(O)c(O)c(O)cc8C(=O)O[C@@H]26)c(Oc9cc(cc(O)c9O)C(=O)O[C@H]%10O[C@@H]%11COC(=O)c%12cc(O)c(
O)c(O)c%12c%13c(O)c(O)c(O)cc%13C(=O)O[C@H]%11[C@@H]%14OC(=O)c%15cc(O)c(O)c(O)c%15c%16c(O)c(O)c(O)cc%16C(=O)O[C@@H]%10%14)c(O)c1O

> <MMDid>
7205

> <Molecular_Formula>
C82H54O52

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
52

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1870.15813

$$$$

  SciTegic01210910582D

 67 75  0  0  1  0            999 V2000
    0.1958  -12.7958    0.0000 C   0  0
    1.0311  -12.8000    0.0000 C   0  0
    1.6123  -12.2250    0.0000 O   0  0
    1.4853  -13.5042    0.0000 O   0  0
    3.6320  -12.6406    0.0000 C   0  0  2  0  0  0
    4.3164  -12.2405    0.0000 C   0  0  2  0  0  0
    2.9588  -12.2405    0.0000 C   0  0  1  0  0  0
    3.6286  -13.3799    0.0000 O   0  0
    4.3164  -11.4588    0.0000 C   0  0  3  0  0  0
    5.0014  -12.6705    0.0000 O   0  0
    3.0560  -13.8007    0.0000 C   0  0
    3.6320  -11.0698    0.0000 O   0  0
    5.0014  -13.4598    0.0000 C   0  0
    3.0346  -14.5478    0.0000 C   0  0
    2.4036  -13.4242    0.0000 O   0  0
    5.6747  -13.8523    0.0000 C   0  0
    4.3198  -13.8523    0.0000 O   0  0
    2.3613  -14.9541    0.0000 C   0  0
    3.7265  -14.9265    0.0000 C   0  0
    5.6747  -14.6443    0.0000 C   0  0
    6.3522  -13.4598    0.0000 C   0  0
    2.3682  -15.7427    0.0000 C   0  0
    3.7438  -15.7185    0.0000 C   0  0
    6.3522  -15.0436    0.0000 C   0  0
    7.0441  -13.8523    0.0000 C   0  0
    3.0629  -16.1248    0.0000 C   0  0
    1.6943  -16.1455    0.0000 O   0  0
    4.4281  -16.0931    0.0000 O   0  0
    7.0441  -14.6443    0.0000 C   0  0
    6.3522  -15.8253    0.0000 O   0  0
    7.7216  -13.4564    0.0000 O   0  0
    3.0449  -17.0348    0.0000 O   0  0
    7.7250  -15.0333    0.0000 O   0  0
    5.0252  -11.0479    0.0000 O   0  0
   -1.2164  -13.6125    0.0000 C   0  0
   -0.5103  -14.0208    0.0000 C   0  0
    0.1958  -13.6125    0.0000 C   0  0
   -0.5103  -14.8417    0.0000 O   0  0
   -1.9267  -14.0208    0.0000 O   0  0
   -1.2164  -12.7958    0.0000 C   0  0
   -0.5131  -12.3919    0.0000 C   0  0
   -1.9192  -11.5756    0.0000 C   0  0
   -1.9216  -12.3877    0.0000 O   0  0
   -2.6241  -11.1652    0.0000 O   0  0
   -1.2117  -11.1716    0.0000 C   0  0
   -0.5122  -11.5812    0.0000 C   0  0
    0.1916  -11.1792    0.0000 C   0  0
    0.1960  -10.3678    0.0000 C   0  0
   -0.5035   -9.9582    0.0000 C   0  0
   -1.2073  -10.3602    0.0000 C   0  0
    0.8668   -9.8758    0.0000 O   0  0
   -0.4991   -9.1416    0.0000 O   0  0
    0.8997  -11.5914    0.0000 O   0  0
    2.3061   -9.6833    0.0000 C   0  0
    3.0136   -9.2792    0.0000 C   0  0
    3.0136   -8.4625    0.0000 C   0  0
    2.3033   -8.0542    0.0000 C   0  0
    1.5971   -8.4625    0.0000 C   0  0
    1.5971   -9.2792    0.0000 C   0  0
    3.7197   -8.0542    0.0000 O   0  0
    2.3033   -7.2375    0.0000 O   0  0
    0.8910   -8.0542    0.0000 O   0  0
    2.3076  -10.5000    0.0000 C   0  0
    3.0186  -10.9071    0.0000 O   0  0
    2.9718  -11.4823    0.0000 C   0  0  2  0  0  0
    2.2256  -11.4796    0.0000 C   0  0
    1.6000  -10.9083    0.0000 O   0  0
 25 29  2  0
 19 20  1  0
  2  3  1  0
  9 34  1  4
  1  2  1  0
  2  4  2  0
  1 41  2  0
 40 35  2  0
 35 36  1  0
 36 37  2  0
 37  1  1  0
  5  6  1  0
 36 38  1  0
  5  7  1  0
 35 39  1  0
  5  8  1  1
  6  9  1  0
  6 10  1  6
  7  3  1  6
 40 41  1  0
 41 46  1  0
 45 42  1  0
 42 43  1  0
 43 40  1  0
  8 11  1  0
 42 44  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
 13 17  2  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 14 18  1  0
 48 51  1  0
 14 19  2  0
 49 52  1  0
 16 20  1  0
 47 53  1  0
 16 21  2  0
 18 22  2  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 54  2  0
 22 27  1  0
 56 60  1  0
 23 28  1  0
 57 61  1  0
 24 29  1  0
 58 62  1  0
 59 51  1  0
 24 30  1  0
 54 63  1  0
 25 31  1  0
 63 64  2  0
 63 67  1  0
  7 65  1  0
 26 32  1  0
 12 65  1  0
 29 33  1  0
 65 66  1  1
 23 26  2  0
 66 67  1  0
M  END
> <Source_Id>
C10211

> <Synonyms>
Alnusiin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alnusiin

> <Canonical_Smiles>
OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc4c(O)cc5C(=O)Oc6c(O)c(O)cc(C(=O)O[C@H]2[C@@H]7OC(=O)c8cc(O)c(O)c(O)c8c9c(O)c(O)c(O)cc9C(=O)O[C@@H]17)c6c5c4O

> <MMDid>
7206

> <Molecular_Formula>
C41H26O26

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.07124

$$$$

  SciTegic01210910582D

 67 74  0  0  1  0            999 V2000
    5.7612   -4.9823    0.0000 C   0  0  2  0  0  0
    6.4539   -4.5780    0.0000 C   0  0  2  0  0  0
    5.0796   -4.5780    0.0000 C   0  0  1  0  0  0
    5.7578   -5.7299    0.0000 O   0  0
    6.4539   -3.7880    0.0000 C   0  0  1  0  0  0
    7.1431   -5.0122    0.0000 O   0  0
    5.0796   -3.7880    0.0000 C   0  0  2  0  0  0
    3.8040   -5.2289    0.0000 O   0  0
    5.1810   -6.1549    0.0000 C   0  0
    5.7612   -3.3948    0.0000 O   0  0
    7.1466   -3.3948    0.0000 O   0  0
    7.1431   -5.8098    0.0000 C   0  0
    4.4007   -3.3948    0.0000 C   0  0
    3.8040   -6.1085    0.0000 C   0  0
    5.1596   -6.9103    0.0000 C   0  0
    4.5203   -5.7742    0.0000 O   0  0
    7.8323   -2.9982    0.0000 C   0  0
    7.8247   -6.2065    0.0000 C   0  0
    6.4573   -6.2065    0.0000 O   0  0
    3.7922   -3.9026    0.0000 O   0  0
    3.1182   -6.5052    0.0000 C   0  0
    4.4650   -6.5232    0.0000 O   0  0
    4.4780   -7.3208    0.0000 C   0  0
    5.8557   -7.2932    0.0000 C   0  0
    8.5139   -3.3983    0.0000 C   0  0
    7.8358   -2.2082    0.0000 O   0  0
    7.8247   -7.0068    0.0000 C   0  0
    8.5105   -5.8098    0.0000 C   0  0
    3.1065   -3.5059    0.0000 C   0  0
    3.1182   -7.3096    0.0000 C   0  0
    2.4332   -6.1085    0.0000 C   0  0
    4.4849   -8.1177    0.0000 C   0  0
    5.8730   -8.0935    0.0000 C   0  0
    8.5139   -4.1986    0.0000 C   0  0
    9.2100   -3.0016    0.0000 C   0  0
    8.5105   -7.4103    0.0000 C   0  0
    9.2066   -6.2065    0.0000 C   0  0
    2.4207   -3.9026    0.0000 C   0  0
    3.1065   -2.7125    0.0000 O   0  0
    2.4332   -7.7133    0.0000 C   0  0
    1.7371   -6.5052    0.0000 C   0  0
    5.1879   -8.5040    0.0000 C   0  0
    3.8026   -8.5247    0.0000 O   0  0
    6.5656   -8.4723    0.0000 O   0  0
    9.2100   -4.6022    0.0000 C   0  0
    9.8958   -3.3983    0.0000 C   0  0
    9.2066   -7.0068    0.0000 C   0  0
    8.5105   -8.2003    0.0000 O   0  0
    9.8924   -5.8064    0.0000 O   0  0
    2.4207   -4.7036    0.0000 C   0  0
    1.7391   -3.5059    0.0000 C   0  0
    1.7371   -7.3096    0.0000 C   0  0
    2.4366   -8.5066    0.0000 O   0  0
    1.0513   -6.1085    0.0000 O   0  0
    5.1699   -9.4223    0.0000 O   0  0
    9.8820   -4.1703    0.0000 C   0  0
    9.2100   -5.3962    0.0000 O   0  0
   10.5816   -3.0016    0.0000 O   0  0
    9.8958   -7.4000    0.0000 O   0  0
    1.7391   -5.1107    0.0000 C   0  0
    1.0430   -3.9026    0.0000 C   0  0
    1.0513   -7.7029    0.0000 O   0  0
   10.5850   -4.5884    0.0000 O   0  0
    1.0430   -4.7036    0.0000 C   0  0
    1.7391   -5.9005    0.0000 O   0  0
    0.3572   -3.5025    0.0000 O   0  0
    0.3538   -5.1003    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 17 25  1  0
 17 26  2  0
 18 27  1  0
 18 28  2  0
 20 29  1  0
 21 30  1  0
 21 31  2  0
 23 32  2  0
 24 33  1  0
 25 34  2  0
 25 35  1  0
 27 36  2  0
 28 37  1  0
 29 38  1  0
 29 39  2  0
 30 40  2  0
 31 41  1  0
 32 42  1  0
 32 43  1  0
 33 44  1  0
 34 45  1  0
 35 46  2  0
 36 47  1  0
 36 48  1  0
 37 49  1  0
 38 50  1  0
 38 51  2  0
 40 52  1  0
 40 53  1  0
 41 54  1  0
 42 55  1  0
 45 56  2  0
 45 57  1  0
 46 58  1  0
 47 59  1  0
 50 60  2  0
 51 61  1  0
 52 62  1  0
 56 63  1  0
 60 64  1  0
 60 65  1  0
 61 66  1  0
 64 67  1  0
  7 10  1  0
 33 42  2  0
 37 47  2  0
 41 52  2  0
 46 56  1  0
 61 64  2  0
 50 31  1  0
 24 27  1  0
M  END
> <Source_Id>
C10212

> <Synonyms>
Casuarictin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Casuarictin

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5C(=O)O[C@H]3[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7c8c(O)c(O)c(O)cc8C(=O)O[C@@H]26

> <MMDid>
7207

> <Molecular_Formula>
C41H28O26

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.08689

$$$$

  SciTegic01210910582D

 67 74  0  0  1  0            999 V2000
    9.8750   -4.5875    0.0000 C   0  0  2  0  0  0
   10.3812   -4.0792    0.0000 O   0  0
    8.8112   -5.6114    0.0000 C   0  0  2  0  0  0
    9.5373   -5.2655    0.0000 C   0  0  1  0  0  0
    8.1463   -5.2155    0.0000 C   0  0  1  0  0  0
    8.8078   -6.3341    0.0000 O   0  0
   10.1181   -5.7455    0.0000 O   0  0
    8.1463   -4.4463    0.0000 C   0  0  1  0  0  0
    6.9123   -5.8455    0.0000 O   0  0
    8.2476   -6.7507    0.0000 C   0  0
   10.1556   -6.4139    0.0000 C   0  0
    7.4882   -4.0656    0.0000 C   0  0
    6.9123   -6.7043    0.0000 C   0  0
    8.2262   -7.4811    0.0000 C   0  0
    7.6036   -6.3784    0.0000 O   0  0
   10.8163   -6.7982    0.0000 C   0  0
    9.4865   -6.7982    0.0000 O   0  0
    6.9005   -4.5610    0.0000 O   0  0
    6.2432   -7.0886    0.0000 C   0  0
    7.5525   -7.1066    0.0000 O   0  0
    7.5655   -7.8833    0.0000 C   0  0
    8.9016   -7.8557    0.0000 C   0  0
   10.8163   -7.5776    0.0000 C   0  0
   11.4772   -6.4139    0.0000 C   0  0
    6.2315   -4.1725    0.0000 C   0  0
    6.2432   -7.8721    0.0000 C   0  0
    5.5791   -6.7043    0.0000 C   0  0
    7.5682   -8.6552    0.0000 C   0  0
    8.9189   -8.6310    0.0000 C   0  0
   11.4772   -7.9687    0.0000 C   0  0
   12.1566   -6.7982    0.0000 C   0  0
    5.5666   -4.5610    0.0000 C   0  0
    6.2315   -3.4083    0.0000 O   0  0
    5.5791   -8.2591    0.0000 C   0  0
    4.8996   -7.0886    0.0000 C   0  0
    8.2545   -9.0290    0.0000 C   0  0
    6.9109   -9.0497    0.0000 O   0  0
    9.5948   -8.9973    0.0000 O   0  0
   12.1566   -7.5776    0.0000 C   0  0
   11.4772   -8.7337    0.0000 O   0  0
   12.8216   -6.4105    0.0000 O   0  0
    5.5666   -5.3411    0.0000 C   0  0
    4.9016   -4.1725    0.0000 C   0  0
    4.8996   -7.8721    0.0000 C   0  0
    5.5825   -9.0316    0.0000 O   0  0
    4.2346   -6.7043    0.0000 O   0  0
    8.2365   -9.9223    0.0000 O   0  0
   12.8250   -7.9584    0.0000 O   0  0
    4.9016   -5.7357    0.0000 C   0  0
    4.2263   -4.5610    0.0000 C   0  0
    4.2346   -8.2529    0.0000 O   0  0
    4.2263   -5.3411    0.0000 C   0  0
    4.9016   -6.5005    0.0000 O   0  0
    3.5655   -4.1691    0.0000 O   0  0
    3.5621   -5.7253    0.0000 O   0  0
    8.8481   -3.9815    0.0000 O   0  0
    8.8528   -3.2153    0.0000 C   0  0
    9.5143   -2.8403    0.0000 C   0  0
    8.1853   -2.8324    0.0000 O   0  0
   10.1905   -3.2289    0.0000 C   0  0
    9.5234   -2.0623    0.0000 C   0  0
   10.8679   -2.8416    0.0000 C   0  0
   10.1903   -1.6742    0.0000 C   0  0
   10.8309   -2.0647    0.0000 C   0  0
   11.5387   -3.2271    0.0000 O   0  0
   10.1942   -0.9092    0.0000 O   0  0
   11.5285   -1.6746    0.0000 O   0  0
 10 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  2  0
 18 25  1  0
 19 26  1  0
 19 27  2  0
 21 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  0
 25 32  1  0
 25 33  2  0
 26 34  2  0
 27 35  1  0
 28 36  1  0
 28 37  1  0
 29 38  1  0
 30 39  1  0
 30 40  1  0
 31 41  1  0
 32 42  1  0
 32 43  2  0
 34 44  1  0
 34 45  1  0
 35 46  1  0
 36 47  1  0
 39 48  1  0
 42 49  2  0
 43 50  1  0
 44 51  1  0
 49 52  1  0
 49 53  1  0
 50 54  1  0
 52 55  1  0
 29 36  2  0
 31 39  2  0
 35 44  2  0
 50 52  2  0
 42 27  1  0
 22 23  1  0
 24  1  1  0
  4  1  1  0
  1  2  1  1
  8 56  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  6
  5  8  1  0
  5  9  1  6
  6 10  1  0
  7 11  1  0
  8 12  1  1
  9 13  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 58 60  2  0
 58 61  1  0
 60 62  1  0
 61 63  2  0
 62 64  2  0
 62 65  1  0
 63 66  1  0
 64 67  1  0
 63 64  1  0
M  END
> <Source_Id>
C10213

> <Synonyms>
Casuarinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Casuarinin

> <Canonical_Smiles>
O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C@H]2[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)OC[C@H]5OC(=O)c8cc(O)c(O)c(O)c8

> <MMDid>
7208

> <Molecular_Formula>
C41H28O26

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.08689

$$$$

  SciTegic01210910582D

 68 75  0  0  1  0            999 V2000
   16.2363  -15.6780    0.0000 O   0  0
   15.4174  -15.6780    0.0000 C   0  0
   15.9654  -14.1490    0.0000 C   0  0  2  0  0  0
   16.6415  -13.7531    0.0000 C   0  0  2  0  0  0
   15.2963  -13.7531    0.0000 C   0  0  1  0  0  0
   16.6415  -12.9797    0.0000 C   0  0  1  0  0  0
   17.3181  -14.1789    0.0000 O   0  0
   15.2963  -12.9797    0.0000 C   0  0  2  0  0  0
   15.9624  -14.9581    0.0000 O   0  0
   15.9654  -12.5948    0.0000 O   0  0
   17.3216  -12.5948    0.0000 O   0  0
   17.3181  -14.9598    0.0000 C   0  0
   14.6299  -12.5948    0.0000 C   0  0
   14.1873  -15.6336    0.0000 C   0  0
   17.9948  -12.2066    0.0000 C   0  0
   17.9872  -15.3482    0.0000 C   0  0
   16.6449  -15.3482    0.0000 O   0  0
   14.0339  -13.0943    0.0000 O   0  0
   13.3724  -15.6428    0.0000 C   0  0
   14.3983  -16.2607    0.0000 O   0  0
   18.6640  -12.5983    0.0000 C   0  0
   17.9983  -11.4332    0.0000 O   0  0
   18.6606  -14.9598    0.0000 C   0  0
   13.3607  -12.7018    0.0000 C   0  0
   13.3724  -16.4346    0.0000 C   0  0
   12.7041  -15.2544    0.0000 C   0  0
   18.6640  -13.3820    0.0000 C   0  0
   19.3475  -12.2100    0.0000 C   0  0
   19.3441  -15.3482    0.0000 C   0  0
   12.6916  -13.0943    0.0000 C   0  0
   13.3607  -11.9250    0.0000 O   0  0
   12.7041  -16.8258    0.0000 C   0  0
   12.0204  -15.6428    0.0000 C   0  0
   19.3475  -13.7773    0.0000 C   0  0
   20.0166  -12.5983    0.0000 C   0  0
   19.3441  -16.1319    0.0000 C   0  0
   20.0132  -14.9564    0.0000 O   0  0
   12.6916  -13.8786    0.0000 C   0  0
   12.0224  -12.7018    0.0000 C   0  0
   12.0204  -16.4346    0.0000 C   0  0
   12.7075  -17.6025    0.0000 O   0  0
   11.3472  -15.2544    0.0000 O   0  0
   20.0028  -13.3537    0.0000 C   0  0
   19.3475  -14.5545    0.0000 O   0  0
   20.6900  -12.2100    0.0000 O   0  0
   20.0166  -16.5208    0.0000 O   0  0
   12.0224  -14.2774    0.0000 C   0  0
   11.3389  -13.0943    0.0000 C   0  0
   11.3472  -16.8154    0.0000 O   0  0
   20.6934  -13.7635    0.0000 O   0  0
   11.3389  -13.8786    0.0000 C   0  0
   12.0224  -15.0505    0.0000 O   0  0
   10.6656  -12.6984    0.0000 O   0  0
   10.6622  -14.2670    0.0000 O   0  0
   18.6606  -16.5311    0.0000 C   0  0
   17.9917  -16.1298    0.0000 C   0  0
   17.3123  -16.5128    0.0000 C   0  0  1  0  0  0
   17.3017  -17.2890    0.0000 C   0  0  1  0  0  0
   17.9705  -17.6862    0.0000 C   0  0
   18.6500  -17.3073    0.0000 O   0  0
   17.9595  -18.4945    0.0000 O   0  0
   14.5919  -14.1530    0.0000 O   0  0
   16.5943  -17.6836    0.0000 O   0  0
   15.4203  -16.4969    0.0000 C   0  0  2  0  0  0
   14.7625  -16.9654    0.0000 C   0  0
   14.7649  -17.7239    0.0000 C   0  0
   14.1109  -18.1032    0.0000 O   0  0
   15.4212  -18.0991    0.0000 O   0  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 15 22  2  0
 16 56  1  0
 16 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  2  0
 21 27  2  0
 21 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 25 32  2  0
 26 33  1  0
 27 34  1  0
 28 35  2  0
 55 36  1  0
 29 37  1  0
 30 38  1  0
 30 39  2  0
 32 40  1  0
 32 41  1  0
 33 42  1  0
 34 43  2  0
 34 44  1  0
 35 45  1  0
 36 46  1  0
 38 47  2  0
 39 48  1  0
 40 49  1  0
 43 50  1  0
 47 51  1  0
 47 52  1  0
 48 53  1  0
 51 54  1  0
  8 10  1  0
 29 36  2  0
 33 40  2  0
 35 43  1  0
 48 51  2  0
 38 26  1  0
  1  2  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 55 56  2  0
 57 56  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
  5  8  1  0
 59 61  2  0
  6 10  1  0
  5 62  1  6
 62  2  1  0
  3  9  1  1
  6 11  1  1
 58 63  1  1
 57 64  1  0
  7 12  1  0
  2 64  1  0
  8 13  1  1
 64 65  1  6
  9 14  1  0
 65 66  1  0
 11 15  1  0
 66 67  1  0
 12 16  1  0
 66 68  2  0
M  END
> <Source_Id>
C10214

> <Synonyms>
Chebulagic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chebulagic acid

> <Canonical_Smiles>
O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[C@H](OC(=O)c8cc(O)c(O)c(O)c8)O4

> <MMDid>
7209

> <Molecular_Formula>
C41H30O27

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.097455

$$$$

  SciTegic01210910582D

 68 74  0  0  1  0            999 V2000
   13.9779  -10.5738    0.0000 O   0  0
   13.1549  -10.5738    0.0000 C   0  0
   13.7070   -9.0365    0.0000 C   0  0  2  0  0  0
   14.3831   -8.6364    0.0000 C   0  0  2  0  0  0
   13.0338   -8.6364    0.0000 C   0  0  1  0  0  0
   14.3831   -7.8630    0.0000 C   0  0  1  0  0  0
   15.0640   -9.0664    0.0000 O   0  0
   13.0338   -7.8630    0.0000 C   0  0  2  0  0  0
   13.7040   -9.8498    0.0000 O   0  0
   13.7070   -7.4740    0.0000 O   0  0
   15.0675   -7.4740    0.0000 O   0  0
   15.0640   -9.8515    0.0000 C   0  0
   12.3633   -7.4740    0.0000 C   0  0
   11.9164  -10.5294    0.0000 C   0  0
   15.7448   -7.0858    0.0000 C   0  0
   15.7372  -10.2399    0.0000 C   0  0
   14.3865  -10.2399    0.0000 O   0  0
   11.7630   -7.9776    0.0000 O   0  0
   11.0974  -10.5386    0.0000 C   0  0
   12.1317  -11.1607    0.0000 O   0  0
   16.4181   -7.4775    0.0000 C   0  0
   15.7483   -6.3082    0.0000 O   0  0
   16.4147   -9.8515    0.0000 C   0  0
   11.0857   -7.5810    0.0000 C   0  0
   11.0974  -11.3346    0.0000 C   0  0
   10.4291  -10.1461    0.0000 C   0  0
   16.4181   -8.2653    0.0000 C   0  0
   17.1059   -7.0892    0.0000 C   0  0
   17.1025  -10.2399    0.0000 C   0  0
   10.4166   -7.9776    0.0000 C   0  0
   11.0857   -6.8000    0.0000 O   0  0
   10.4291  -11.7258    0.0000 C   0  0
    9.7413  -10.5386    0.0000 C   0  0
   17.1059   -8.6606    0.0000 C   0  0
   17.7750   -7.4775    0.0000 C   0  0
   17.1025  -11.0277    0.0000 C   0  0
   17.7716   -9.8481    0.0000 O   0  0
   10.4166   -8.7661    0.0000 C   0  0
    9.7433   -7.5810    0.0000 C   0  0
    9.7413  -11.3346    0.0000 C   0  0
   10.4325  -12.5067    0.0000 O   0  0
    9.0638  -10.1461    0.0000 O   0  0
   17.7612   -8.2370    0.0000 C   0  0
   17.1059   -9.4420    0.0000 O   0  0
   18.4525   -7.0892    0.0000 O   0  0
   17.7750  -11.4208    0.0000 O   0  0
    9.7433   -9.1649    0.0000 C   0  0
    9.0555   -7.9776    0.0000 C   0  0
    9.0638  -11.7154    0.0000 O   0  0
   18.4559   -8.6468    0.0000 O   0  0
    9.0555   -8.7661    0.0000 C   0  0
    9.7433   -9.9422    0.0000 O   0  0
    8.3781   -7.5776    0.0000 O   0  0
    8.3747   -9.1545    0.0000 O   0  0
   16.4147  -11.4311    0.0000 C   0  0
   15.7417  -11.0256    0.0000 C   0  0
   15.0582  -11.4128    0.0000 C   0  0  1  0  0  0
   15.0476  -12.1932    0.0000 C   0  0  1  0  0  0
   15.7205  -12.5904    0.0000 C   0  0
   16.4041  -12.2115    0.0000 O   0  0
   15.7095  -13.4028    0.0000 O   0  0
   12.3253   -9.0405    0.0000 O   0  0
   14.3359  -12.5878    0.0000 O   0  0
   13.1578  -11.3969    0.0000 C   0  0  2  0  0  0
   12.4959  -11.8654    0.0000 C   0  0
   12.4983  -12.6281    0.0000 C   0  0
   11.8400  -13.0115    0.0000 O   0  0
   13.1587  -13.0074    0.0000 O   0  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 15 22  2  0
 16 56  1  0
 16 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  2  0
 21 27  2  0
 21 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 25 32  2  0
 26 33  1  0
 27 34  1  0
 28 35  2  0
 55 36  1  0
 29 37  1  0
 30 38  1  0
 30 39  2  0
 32 40  1  0
 32 41  1  0
 33 42  1  0
 34 43  2  0
 34 44  1  0
 35 45  1  0
 36 46  1  0
 38 47  2  0
 39 48  1  0
 40 49  1  0
 43 50  1  0
 47 51  1  0
 47 52  1  0
 48 53  1  0
 51 54  1  0
  8 10  1  0
 29 36  2  0
 33 40  2  0
 35 43  1  0
 48 51  2  0
  1  2  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 55 56  2  0
 57 56  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
  5  8  1  0
 59 61  2  0
  6 10  1  0
  5 62  1  6
 62  2  1  0
  3  9  1  1
  6 11  1  1
 58 63  1  1
 57 64  1  0
  7 12  1  0
  2 64  1  0
  8 13  1  1
 64 65  1  6
  9 14  1  0
 65 66  1  0
 11 15  1  0
 66 67  1  0
 12 16  1  0
 66 68  2  0
M  END
> <Source_Id>
C10215

> <Synonyms>
Chebulinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chebulinic acid

> <Canonical_Smiles>
O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](OC(=O)c6cc(O)c(O)c(OC1=O)c26)[C@H]3OC(=O)c7cc(O)c(O)c(O)c7

> <MMDid>
7210

> <Molecular_Formula>
C41H32O27

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.113105

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    0.8172    0.8276    0.0000 C   0  0
    0.8138    0.0069    0.0000 C   0  0
    0.1103    1.2345    0.0000 C   0  0
    1.5276    1.2310    0.0000 O   0  0
    1.5207   -0.4103    0.0000 C   0  0
    0.1103   -0.4069    0.0000 C   0  0
   -0.6034    0.8276    0.0000 C   0  0
    2.2379    0.8207    0.0000 C   0  0
    2.2345    0.0000    0.0000 C   0  0
    1.5172   -1.2310    0.0000 O   0  0
   -0.6034    0.0069    0.0000 C   0  0
   -1.3517    1.3207    0.0000 O   0  0
    2.9414   -0.4138    0.0000 C   0  0
   -2.1759    0.8138    0.0000 C   0  0  2  0  0  0
    2.9345   -1.2345    0.0000 C   0  0
    3.6552   -0.0034    0.0000 C   0  0
   -2.8828    1.2241    0.0000 O   0  0
   -2.1759   -0.0069    0.0000 C   0  0  1  0  0  0
    3.6483   -1.6448    0.0000 C   0  0
    4.3621   -0.4207    0.0000 C   0  0
   -3.6000    0.8138    0.0000 C   0  0  1  0  0  0
   -2.8828   -0.4172    0.0000 C   0  0  2  0  0  0
   -1.4655   -0.4172    0.0000 O   0  0
    4.3586   -1.2414    0.0000 C   0  0
   -3.6000   -0.0069    0.0000 C   0  0  2  0  0  0
   -4.3103    1.2241    0.0000 C   0  0
   -2.8828   -1.2379    0.0000 O   0  0
    5.0690   -1.6517    0.0000 O   0  0
   -4.3103   -0.4172    0.0000 O   0  0
   -5.0207    0.8138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 14 12  1  1
 13 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  6
 19 24  2  0
 21 25  1  0
 21 26  1  1
 22 27  1  1
 24 28  1  0
 25 29  1  6
 26 30  1  0
  7 11  1  0
  8  9  2  0
 20 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C10216

> <Synonyms>
Daidzin
 Daidzein 7-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daidzin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7211

> <Molecular_Formula>
C21H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.110735

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
    5.5616   -4.6630    0.0000 C   0  0
    6.2789   -5.0837    0.0000 C   0  0
    5.5616   -3.8355    0.0000 C   0  0  1  0  0  0
    4.8444   -5.0768    0.0000 C   0  0
    6.2720   -5.9044    0.0000 C   0  0
    6.9961   -4.6734    0.0000 O   0  0
    6.2789   -3.4251    0.0000 C   0  0
    4.8478   -3.4217    0.0000 C   0  0
    4.8409   -5.9044    0.0000 C   0  0
    4.1272   -4.6630    0.0000 O   0  0
    5.5582   -6.3182    0.0000 C   0  0
    6.9823   -6.3217    0.0000 C   0  0
    7.7065   -5.0941    0.0000 C   0  0  1  0  0  0
    6.2823   -2.5941    0.0000 C   0  0
    6.9996   -3.8355    0.0000 C   0  0
    4.1272   -3.8355    0.0000 C   0  0
    5.5582   -7.1458    0.0000 O   0  0
    7.6996   -5.9148    0.0000 C   0  0  2  0  0  0
    8.4237   -4.6837    0.0000 C   0  0
    6.9996   -2.1768    0.0000 C   0  0
    7.7168   -3.4251    0.0000 C   0  0
    3.4065   -3.4217    0.0000 O   0  0
    8.4134   -6.3355    0.0000 O   0  0
    9.1375   -5.1044    0.0000 C   0  0
    8.4306   -3.8527    0.0000 C   0  0
    7.7168   -2.5941    0.0000 C   0  0
    6.9996   -1.3492    0.0000 O   0  0
    9.8582   -4.6941    0.0000 C   0  0
    9.1478   -3.4458    0.0000 C   0  0
    8.4375   -2.1803    0.0000 O   0  0
    9.8651   -3.8630    0.0000 C   0  0
   10.5754   -5.1148    0.0000 O   0  0
   10.5858   -3.4561    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  6
 14 20  1  0
 15 21  2  0
 16 22  2  0
 18 23  1  6
 19 24  1  0
 19 25  2  0
 20 26  2  0
 20 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 28 31  1  0
 28 32  1  0
 31 33  1  0
  9 11  2  0
 10 16  1  0
 13 18  1  0
 21 26  1  0
 29 31  2  0
M  END
> <Source_Id>
C10217

> <Synonyms>
Cinchonain 1a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinchonain 1a

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c5ccc(O)c(O)c5

> <MMDid>
7212

> <Molecular_Formula>
C24H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.110735

$$$$

  SciTegic01210910582D

134147  0  0  1  0            999 V2000
   11.6289   -9.0235    0.0000 C   0  0
   10.9394   -9.4216    0.0000 C   0  0
   10.9405  -10.2216    0.0000 C   0  0
   11.6346  -10.6249    0.0000 C   0  0
   12.3277  -10.2197    0.0000 C   0  0
   12.3267   -9.4198    0.0000 C   0  0
   13.0187   -9.0170    0.0000 O   0  0
   13.0218  -10.6230    0.0000 O   0  0
   11.6357  -11.4249    0.0000 O   0  0
   10.2454   -9.0222    0.0000 C   0  0
   11.6124   -7.3235    0.0000 C   0  0
    5.0500   -7.6875    0.0000 C   0  0
    5.7645   -7.2792    0.0000 C   0  0
    6.6373   -7.7417    0.0000 O   0  0
    5.7645   -6.4583    0.0000 O   0  0
    4.3397   -7.2792    0.0000 C   0  0
    3.6294   -7.6875    0.0000 C   0  0
    3.6294   -8.5083    0.0000 C   0  0
    4.3397   -8.9208    0.0000 C   0  0
    5.0500   -8.5083    0.0000 C   0  0
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    7.3454   -6.5042    0.0000 C   0  0  1  0  0  0
    7.3365   -4.9927    0.0000 O   0  0
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   -0.1351   -1.9393    0.0000 C   0  0
   -0.1234   -5.6346    0.0000 C   0  0
   -0.7877   -4.4669    0.0000 C   0  0
    1.2015   -6.4177    0.0000 C   0  0
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    5.7858   -4.5607    0.0000 C   0  0
   -0.8002   -2.3276    0.0000 C   0  0
   -0.1351   -1.1708    0.0000 O   0  0
   -0.7877   -6.0216    0.0000 C   0  0
   -1.4671   -4.8510    0.0000 C   0  0
    1.8838   -6.7915    0.0000 C   0  0
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    3.2198   -6.7598    0.0000 O   0  0
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    5.1063   -6.5003    0.0000 O   0  0
    6.4507   -4.1731    0.0000 O   0  0
   -0.8002   -3.1036    0.0000 C   0  0
   -1.4651   -1.9393    0.0000 C   0  0
   -1.4671   -5.6346    0.0000 C   0  0
   -0.7843   -6.7941    0.0000 O   0  0
   -2.1320   -4.4669    0.0000 O   0  0
    1.8658   -7.6806    0.0000 O   0  0
    6.4541   -5.7166    0.0000 O   0  0
   -1.4651   -3.4982    0.0000 C   0  0
   -2.1403   -2.3276    0.0000 C   0  0
   -2.1320   -6.0112    0.0000 O   0  0
   -2.1403   -3.1036    0.0000 C   0  0
   -1.4651   -4.2630    0.0000 O   0  0
   -2.8053   -1.9359    0.0000 O   0  0
   -2.8087   -3.4878    0.0000 O   0  0
    3.8085   -1.7770    0.0000 O   0  0
    4.4995   -2.2120    0.0000 C   0  0
    5.1875   -1.8052    0.0000 C   0  0
    4.5026   -3.0119    0.0000 O   0  0
    5.8794   -2.2101    0.0000 C   0  0
    6.5757   -1.8034    0.0000 C   0  0
    6.5726   -1.0033    0.0000 C   0  0
    5.8775   -0.6059    0.0000 C   0  0
    5.1854   -1.0085    0.0000 C   0  0
    5.8745    0.1940    0.0000 O   0  0
    7.2648   -0.6007    0.0000 O   0  0
    7.3232   -3.8920    0.0000 C   0  0
    6.6127   -3.4799    0.0000 O   0  0
    9.4761   -6.0947    0.0000 C   0  0
   10.1866   -6.5027    0.0000 O   0  0
   10.8967   -6.0940    0.0000 C   0  0
   11.6114   -6.5019    0.0000 C   0  0
   10.8963   -5.2731    0.0000 O   0  0
   12.3190   -7.7328    0.0000 C   0  0
   13.0291   -7.3241    0.0000 C   0  0
   13.0286   -6.5032    0.0000 C   0  0
   12.3181   -6.0911    0.0000 C   0  0
   13.7387   -6.0904    0.0000 O   0  0
   13.7396   -7.7320    0.0000 O   0  0
   12.3194   -8.5536    0.0000 O   0  0
    9.5367   -9.4375    0.0000 O   0  0
   10.2395   -7.9656    0.0000 O   0  0
 18 19  2  0
 36 39  1  0
 19 20  1  0
 37 40  1  0
 20 12  2  0
 36 41  1  0
  4  5  1  0
 39 42  1  0
 17 21  1  0
 18 22  1  0
  1 11  1  0
 19 23  1  0
  5  6  2  0
 43 44  1  0
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 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 43  2  0
  6  1  1  0
 43 49  1  0
 24 25  1  0
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 24 26  2  0
 46 52  1  0
 81 90  1  0
 82 91  1  0
 82 92  1  0
 83 93  1  0
 84 94  1  0
 84 95  2  0
 86 96  1  0
 86 97  1  0
 87 98  1  0
 88 99  1  0
 91100  1  0
 94101  2  0
 95102  1  0
 96103  1  0
101104  1  0
101105  1  0
102106  1  0
104107  1  0
 59 62  1  0
 81 88  2  0
 83 91  2  0
 87 96  2  0
102104  2  0
 94 79  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  1
 54 57  1  0
 54 58  1  6
 55 59  1  0
 55 60  1  6
 56 61  1  0
 57 62  1  0
 58 63  1  0
 59 64  1  1
 60 65  1  0
 61 66  1  0
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 78 86  2  0
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 80 88  1  0
 80 89  1  0
  6  7  1  0
 57108  1  1
 24 27  1  0
 13 14  1  0
  5  8  1  0
 28 29  1  6
 13 15  2  0
 30 14  1  1
  4  9  1  0
  2 10  1  0
  1  2  2  0
  2  3  1  0
108109  1  0
109110  1  0
109111  2  0
110112  2  0
112113  1  0
113114  2  0
114115  1  0
115116  2  0
116110  1  0
115117  1  0
114118  1  0
113 49  1  0
 30 31  1  0
 44119  1  0
119 29  1  0
 31 32  1  0
119120  2  0
 32 33  1  0
 33121  1  6
 33 34  1  0
121122  1  0
 34 28  1  0
122123  1  0
 28 30  1  0
123124  1  0
 31 25  1  6
123125  2  0
  3  4  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
124 11  1  0
 11126  2  0
126127  1  0
127128  2  0
128129  1  0
129124  2  0
 27 35  1  0
128130  1  0
 35 39  2  0
127131  1  0
 36 37  2  0
126132  1  0
 37 38  1  0
 10133  2  0
 10134  1  0
 38 27  2  0
 32134  1  1
M  END
> <Source_Id>
C10218

> <Synonyms>
Coriariin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coriariin A

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7c8c(O)c(O)c(O)cc8C(=O)O[C@H]6[C@H](OC(=O)c9cc(O)c(O)c(O)c9)[C@H]5OC(=O)c%10cc(O)c(O)c
(O)c%10)c3)O[C@@H]%11COC(=O)c%12cc(O)c(O)c(O)c%12c%13c(O)c(O)c(O)cc%13C(=O)O[C@H]%11[C@@H]2OC(=O)c%14cc(O)c(O)c(O)c%14

> <MMDid>
7213

> <Molecular_Formula>
C82H58O52

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
52

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1874.18943

$$$$

  SciTegic01210910582D

 45 49  0  0  1  0            999 V2000
    6.4615  -12.1565    0.0000 C   0  0
    7.1347  -12.5525    0.0000 C   0  0
    6.4650  -11.3749    0.0000 O   0  0
    7.1347  -13.3444    0.0000 C   0  0
    7.8267  -12.1599    0.0000 C   0  0
    7.8267  -13.7439    0.0000 C   0  0
    8.5041  -12.5525    0.0000 C   0  0
    8.4903  -13.3161    0.0000 C   0  0
    7.8267  -14.5295    0.0000 O   0  0
    9.1816  -12.1599    0.0000 O   0  0
    9.1850  -13.7301    0.0000 O   0  0
    5.6488  -12.6690    0.0000 O   0  0
    2.9642  -16.4765    0.0000 C   0  0
    1.0018  -13.7848    0.0000 C   0  0
    3.6323  -16.0969    0.0000 C   0  0
    2.9644  -17.2407    0.0000 C   0  0
    1.0086  -13.0173    0.0000 C   0  0
    0.3378  -14.1576    0.0000 C   0  0
    3.6391  -15.3328    0.0000 C   0  0
    4.2965  -16.4814    0.0000 C   0  0
    3.6258  -17.6250    0.0000 C   0  0
    2.2969  -17.6202    0.0000 O   0  0
    0.3548  -12.6330    0.0000 C   0  0
    1.6801  -12.6405    0.0000 C   0  0
   -0.3236  -13.7697    0.0000 C   0  0
    0.3311  -14.9250    0.0000 O   0  0
    4.2997  -14.9566    0.0000 O   0  0
    2.9777  -14.9450    0.0000 O   0  0
    4.2933  -17.2488    0.0000 C   0  0
    3.6260  -18.3890    0.0000 O   0  0
   -0.3169  -13.0056    0.0000 C   0  0
    2.3339  -13.0256    0.0000 O   0  0
    1.6834  -11.8729    0.0000 O   0  0
   -0.9875  -14.1459    0.0000 O   0  0
    4.3098  -14.1891    0.0000 C   0  0  2  0  0  0
    4.9582  -17.6298    0.0000 O   0  0
   -0.9741  -12.6178    0.0000 O   0  0
    2.9979  -12.6452    0.0000 C   0  0
    4.9745  -13.8129    0.0000 C   0  0  2  0  0  0
    3.6492  -13.8012    0.0000 C   0  0  1  0  0  0
    3.6593  -13.0372    0.0000 C   0  0  2  0  0  0
    4.9847  -13.0447    0.0000 C   0  0  1  0  0  0
    5.6351  -14.2043    0.0000 O   0  0
    2.9810  -14.1774    0.0000 O   0  0
    4.3233  -12.6603    0.0000 O   0  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  7  8  1  0
  1 12  1  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 18 26  1  0
 19 27  1  0
 19 28  2  0
 20 29  2  0
 21 30  1  0
 23 31  1  0
 24 32  1  0
 24 33  2  0
 25 34  1  0
 35 27  1  1
 29 36  1  0
 31 37  1  0
 32 38  1  0
 35 39  1  0
 35 40  1  0
 41 38  1  1
 39 42  1  0
 39 43  1  6
 40 44  1  6
 41 45  1  0
 42 12  1  1
 21 29  1  0
 25 31  2  0
 40 41  1  0
 42 45  1  0
M  END
> <Source_Id>
C10219

> <Synonyms>
Corilagin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Corilagin

> <Canonical_Smiles>
O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)O2

> <MMDid>
7214

> <Molecular_Formula>
C27H22O18

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.08062

$$$$

  SciTegic01210910582D

 57 61  0  0  1  0            999 V2000
   18.8816  -12.7119    0.0000 O   0  0
   19.7241  -13.1779    0.0000 C   0  0
   19.7208  -14.0029    0.0000 C   0  0
   20.4402  -12.7683    0.0000 O   0  0
   19.0065  -14.4065    0.0000 C   0  0
   19.0031  -15.2314    0.0000 C   0  0
   19.7159  -15.6469    0.0000 C   0  0
   20.4320  -15.2373    0.0000 C   0  0
   20.4354  -14.4123    0.0000 C   0  0
   15.3644  -12.3510    0.0000 C   0  0
   14.6500  -12.7640    0.0000 C   0  0
   15.3758  -11.5290    0.0000 O   0  0
   13.9364  -12.3432    0.0000 C   0  0
   14.6469  -13.5853    0.0000 C   0  0
   13.2216  -12.7555    0.0000 C   0  0
   13.9305  -13.9946    0.0000 C   0  0
   13.2170  -13.5825    0.0000 C   0  0
   12.5065  -12.3405    0.0000 O   0  0
   13.9276  -14.8245    0.0000 O   0  0
   12.5006  -13.9918    0.0000 O   0  0
   16.0293  -12.7016    0.0000 O   0  0
   17.4603  -11.0577    0.0000 C   0  0  2  0  0  0
   16.7441  -11.4673    0.0000 C   0  0
   16.7416  -12.2938    0.0000 C   0  0  2  0  0  0
   17.4532  -12.7070    0.0000 C   0  0  2  0  0  0
   18.1693  -12.2974    0.0000 C   0  0  1  0  0  0
   18.1739  -11.4746    0.0000 C   0  0
   17.4640  -10.2327    0.0000 C   0  0
   17.4504  -13.5320    0.0000 O   0  0
   16.7285  -10.7045    0.0000 O   0  0
   16.7514   -9.8169    0.0000 O   0  0
   18.1804   -9.8234    0.0000 O   0  0
   16.7346  -13.9422    0.0000 C   0  0
   16.7319  -14.7671    0.0000 C   0  0
   16.0190  -15.1755    0.0000 C   0  0
   16.0162  -16.0005    0.0000 C   0  0
   16.7293  -16.4154    0.0000 C   0  0
   17.4451  -16.0052    0.0000 C   0  0
   17.4479  -15.1803    0.0000 C   0  0
   16.0215  -13.5273    0.0000 O   0  0
   18.1583  -16.4201    0.0000 O   0  0
   16.7266  -17.2403    0.0000 O   0  0
   15.3004  -16.4106    0.0000 O   0  0
   18.2870  -15.6410    0.0000 O   0  0
   19.7126  -16.4719    0.0000 O   0  0
   21.1448  -15.6527    0.0000 O   0  0
   14.5873  -15.9957    0.0000 C   0  0
   13.8715  -16.4059    0.0000 C   0  0
   14.5900  -15.1708    0.0000 O   0  0
   13.1634  -15.9908    0.0000 C   0  0
   12.4475  -16.4009    0.0000 C   0  0
   12.4448  -17.2260    0.0000 C   0  0
   13.1579  -17.6408    0.0000 C   0  0
   13.8738  -17.2307    0.0000 C   0  0
   13.1551  -18.4658    0.0000 O   0  0
   11.7289  -17.6361    0.0000 O   0  0
   11.7345  -15.9861    0.0000 O   0  0
 22 28  1  1
  9  3  1  0
 25 29  1  6
 24 21  1  6
  2  3  1  0
 22 30  1  6
 21 10  1  0
 28 31  1  0
 10 11  1  0
 28 32  2  0
 10 12  2  0
 29 33  1  0
 11 13  1  0
 33 34  1  0
 11 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 16 19  1  0
 33 40  2  0
 17 20  1  0
 38 41  1  0
 16 17  2  0
 37 42  1  0
  1  2  1  0
 36 43  1  0
  2  4  2  0
  6 44  1  0
  7 45  1  0
  3  5  2  0
  8 46  1  0
  5  6  1  0
 43 47  1  0
  6  7  2  0
 47 48  1  0
  7  8  1  0
 47 49  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 48  1  0
 27 22  1  0
 53 55  1  0
 26  1  1  1
 52 56  1  0
  8  9  2  0
 51 57  1  0
M  END
> <Source_Id>
C10220

> <Synonyms>
3,5-Di-O-galloyl-4-O-digalloylquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Di-O-galloyl-4-O-digalloylquinic acid

> <Canonical_Smiles>
OC(=O)[C@@]1(O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)[C@@H](C1)OC(=O)c5cc(O)c(O)c(O)c5

> <MMDid>
7215

> <Molecular_Formula>
C35H28O22

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.10723

$$$$

  SciTegic01210910582D

 42 47  0  0  1  0            999 V2000
    3.9797  -11.8745    0.0000 C   0  0  1  0  0  0
    3.2694  -11.4538    0.0000 C   0  0
    4.7004  -11.4676    0.0000 C   0  0  2  0  0  0
    3.2763  -10.6262    0.0000 C   0  0
    2.5487  -11.8676    0.0000 C   0  0
    4.7073  -10.6400    0.0000 C   0  0  2  0  0  0
    5.4108  -11.8883    0.0000 O   0  0
    3.9970  -10.2227    0.0000 O   0  0
    2.5591  -10.2089    0.0000 C   0  0
    1.8315  -11.4469    0.0000 C   0  0
    1.8211  -12.2745    0.0000 O   0  0
    1.8384  -10.6158    0.0000 C   0  0
    1.1246  -10.1986    0.0000 O   0  0
    5.4250  -10.2332    0.0000 C   0  0
    6.1349  -10.6572    0.0000 C   0  0
    5.4280   -9.4089    0.0000 C   0  0
    6.8590  -10.2503    0.0000 C   0  0
    6.1522   -8.9986    0.0000 C   0  0
    6.8660   -9.4193    0.0000 C   0  0
    7.5728  -10.6676    0.0000 O   0  0
    7.5901   -9.0124    0.0000 O   0  0
    3.9832  -12.7055    0.0000 C   0  0
    4.6970  -13.1158    0.0000 C   0  0
    3.2590  -13.1158    0.0000 C   0  0
    4.6935  -13.9434    0.0000 C   0  0
    5.4142  -12.7055    0.0000 O   0  0
    3.2590  -13.9434    0.0000 C   0  0
    2.5418  -12.6986    0.0000 O   0  0
    5.4073  -14.3641    0.0000 C   0  0
    3.9797  -14.3607    0.0000 C   0  0
    6.1280  -13.1227    0.0000 C   0  0  2  0  0  0
    6.1246  -13.9503    0.0000 C   0  0  1  0  0  0
    3.9832  -15.1917    0.0000 O   0  0
    6.8418  -14.3710    0.0000 O   0  0
    6.8487  -12.7124    0.0000 C   0  0
    7.5660  -13.1296    0.0000 C   0  0
    6.8522  -11.8848    0.0000 C   0  0
    8.2866  -12.7193    0.0000 C   0  0
    7.5728  -11.4710    0.0000 C   0  0
    8.2901  -11.8917    0.0000 C   0  0
    9.0004  -13.1365    0.0000 O   0  0
    9.0073  -11.4779    0.0000 O   0  0
 17 20  1  0
 19 21  1  0
 18 19  1  0
  4  9  1  0
  1 22  1  1
  5 10  2  0
  5 11  1  0
  9 12  2  0
 12 13  1  0
  6  8  1  0
 10 12  1  0
  6 14  1  6
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 26 31  1  0
 29 32  1  0
 30 33  1  0
 32 34  1  1
 27 30  2  0
 31 32  1  0
  3  6  1  0
 31 35  1  1
  3  7  1  6
  4  8  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 38 41  1  0
 40 42  1  0
 39 40  1  0
M  END
> <Source_Id>
C10221

> <Synonyms>
Epicatechin-(4beta->8)-ent-epicatechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epicatechin-(4beta->8)-ent-epicatechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@H]1c6ccc(O)c(O)c6

> <MMDid>
7216

> <Molecular_Formula>
C30H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.14243

$$$$

  SciTegic01210910582D

126143  0  0  1  0            999 V2000
    7.0058  -17.0902    0.0000 C   0  0
    7.7258  -17.4796    0.0000 C   0  0
    6.3011  -17.5094    0.0000 C   0  0
    7.7445  -18.3074    0.0000 C   0  0
    8.4389  -17.0605    0.0000 O   0  0
    6.3232  -18.3372    0.0000 C   0  0
    5.5693  -17.1199    0.0000 O   0  0
    8.4644  -18.7086    0.0000 C   0  0
    7.0432  -18.7384    0.0000 C   0  0
    9.1588  -17.4499    0.0000 C   0  0  1  0  0  0
    9.1699  -18.2777    0.0000 C   0  0  2  0  0  0
    7.0653  -19.5663    0.0000 O   0  0
    9.8975  -18.6865    0.0000 O   0  0
    9.8678  -17.0349    0.0000 C   0  0
   10.5843  -17.4277    0.0000 C   0  0
    9.8490  -16.2105    0.0000 C   0  0
   11.3008  -17.0086    0.0000 C   0  0
   10.5587  -15.7796    0.0000 C   0  0
   11.2821  -16.1849    0.0000 C   0  0
   12.0249  -17.4056    0.0000 O   0  0
   11.9911  -15.7499    0.0000 O   0  0
    5.5325  -14.6428    0.0000 C   0  0
    6.2566  -15.0363    0.0000 C   0  0
    4.8236  -15.0695    0.0000 C   0  0
    6.2753  -15.8600    0.0000 C   0  0
    6.9613  -14.6130    0.0000 O   0  0
    4.8423  -15.8898    0.0000 C   0  0
    4.0995  -14.6725    0.0000 O   0  0
    6.9911  -16.2612    0.0000 C   0  0  1  0  0  0
    5.5698  -16.2909    0.0000 C   0  0
    7.6855  -15.0100    0.0000 C   0  0  1  0  0  0
    7.7042  -15.8303    0.0000 C   0  0  2  0  0  0
    4.8499  -16.6956    0.0000 O   0  0
    8.4242  -16.2391    0.0000 O   0  0
    8.3952  -14.5824    0.0000 C   0  0
    9.1144  -14.9803    0.0000 C   0  0
    8.3758  -13.7630    0.0000 C   0  0
    9.8198  -14.5612    0.0000 C   0  0
    9.0888  -13.3322    0.0000 C   0  0
    9.8088  -13.7333    0.0000 C   0  0
   10.5474  -14.9658    0.0000 O   0  0
   10.5177  -13.3100    0.0000 O   0  0
    4.0530  -12.1877    0.0000 C   0  0
    4.7730  -12.5847    0.0000 C   0  0
    3.3476  -12.6179    0.0000 C   0  0
    4.7917  -13.4126    0.0000 C   0  0
    5.4895  -12.1580    0.0000 O   0  0
    3.3662  -13.4458    0.0000 C   0  0
    2.6241  -12.2251    0.0000 O   0  0
    5.5193  -13.8138    0.0000 C   0  0  1  0  0  0
    4.0938  -13.8393    0.0000 C   0  0
    6.2137  -12.5626    0.0000 C   0  0  1  0  0  0
    6.2323  -13.3905    0.0000 C   0  0  2  0  0  0
    3.3697  -14.2440    0.0000 O   0  0
    6.9481  -13.7840    0.0000 O   0  0
    6.9210  -12.1379    0.0000 C   0  0
    7.6349  -12.5405    0.0000 C   0  0
    6.9039  -11.3080    0.0000 C   0  0
    8.3438  -12.1138    0.0000 C   0  0
    7.6051  -10.8847    0.0000 C   0  0
    8.3293  -11.2859    0.0000 C   0  0
    9.0680  -12.5066    0.0000 O   0  0
    9.0382  -10.8550    0.0000 O   0  0
    4.0405  -11.3580    0.0000 C   0  0  1  0  0  0
    3.3205  -10.9603    0.0000 C   0  0
    4.7536  -10.9306    0.0000 C   0  0  2  0  0  0
    3.3054  -10.1366    0.0000 C   0  0
    2.6185  -11.3836    0.0000 C   0  0
    4.7349  -10.1027    0.0000 C   0  0  2  0  0  0
    5.4770  -11.3317    0.0000 O   0  0
    2.5853   -9.7354    0.0000 C   0  0
    4.0107   -9.7057    0.0000 O   0  0
    1.8951  -10.9901    0.0000 C   0  0
    1.8986  -11.7881    0.0000 O   0  0
    1.8765  -10.1622    0.0000 C   0  0
    1.1447   -9.7652    0.0000 O   0  0
    5.4515   -9.6802    0.0000 C   0  0
    6.1672  -10.0806    0.0000 C   0  0
    5.4327   -8.8557    0.0000 C   0  0
    6.8727   -9.6580    0.0000 C   0  0
    6.1340   -8.4290    0.0000 C   0  0
    6.8616   -8.8302    0.0000 C   0  0
    7.5926  -10.0584    0.0000 O   0  0
    7.5671   -8.4027    0.0000 O   0  0
    2.5600   -8.9066    0.0000 C   0  0  1  0  0  0
    1.8283   -8.5096    0.0000 C   0  0
    3.2613   -8.4689    0.0000 C   0  0  2  0  0  0
    1.8138   -7.6852    0.0000 C   0  0
    1.1346   -8.9440    0.0000 C   0  0
    3.2392   -7.6444    0.0000 C   0  0  2  0  0  0
    3.9931   -8.8658    0.0000 O   0  0
    1.0897   -7.2958    0.0000 C   0  0
    2.5116   -7.2551    0.0000 O   0  0
    0.4105   -8.5428    0.0000 C   0  0
    0.4216   -9.3596    0.0000 O   0  0
    0.3884   -7.7225    0.0000 C   0  0
   -0.3316   -7.3290    0.0000 O   0  0
    3.9458   -7.2118    0.0000 C   0  0
    4.6723   -7.6036    0.0000 C   0  0
    3.9150   -6.3863    0.0000 C   0  0
    5.3736   -7.1734    0.0000 C   0  0
    4.6238   -5.9520    0.0000 C   0  0
    5.3514   -6.3531    0.0000 C   0  0
    6.1012   -7.5669    0.0000 O   0  0
    6.0527   -5.9112    0.0000 O   0  0
    1.0708   -6.4681    0.0000 C   0  0  1  0  0  0
    0.3391   -6.0669    0.0000 C   0  0
    1.7721   -6.0372    0.0000 C   0  0  2  0  0  0
    0.3280   -5.2467    0.0000 C   0  0
   -0.3581   -6.4978    0.0000 C   0  0
    1.7534   -5.2135    0.0000 C   0  0  2  0  0  0
    2.4997   -6.4384    0.0000 O   0  0
    1.0259   -4.8259    0.0000 O   0  0
   -0.3919   -4.8503    0.0000 C   0  0
   -1.0898   -6.0967    0.0000 C   0  0
   -1.0746   -6.9211    0.0000 O   0  0
   -1.1085   -5.2689    0.0000 C   0  0
   -1.8284   -4.8914    0.0000 O   0  0
    2.4589   -4.7883    0.0000 C   0  0
    3.1789   -5.1762    0.0000 C   0  0
    2.4326   -3.9703    0.0000 C   0  0
    3.8844   -4.7547    0.0000 C   0  0
    3.1457   -3.5254    0.0000 C   0  0
    3.8656   -3.9326    0.0000 C   0  0
    4.6195   -5.1430    0.0000 O   0  0
    4.5788   -3.4878    0.0000 O   0  0
 56 58  1  0
 57 59  1  0
 58 60  2  0
 59 61  2  0
 59 62  1  0
 61 63  1  0
 60 61  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 26 31  1  0
 29 32  1  0
 30 33  1  0
 32 34  1  6
 27 30  2  0
 31 32  1  0
  3  6  1  0
 31 35  1  6
  3  7  1  0
  4  8  1  0
 64 65  1  0
 64 66  1  0
 65 67  2  0
 65 68  1  0
 66 69  1  0
 66 70  1  6
 67 71  1  0
 67 72  1  0
 68 73  2  0
 68 74  1  0
 71 75  2  0
 75 76  1  0
 69 72  1  0
 73 75  1  0
 14 15  2  0
 69 77  1  6
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 77 78  2  0
 77 79  1  0
 78 80  1  0
 79 81  2  0
 80 82  2  0
 80 83  1  0
 82 84  1  0
 81 82  1  0
 37 39  2  0
 38 40  2  0
 38 41  1  0
 40 42  1  0
 39 40  1  0
 17 20  1  0
 19 21  1  0
 18 19  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  6
 85 86  1  0
 85 87  1  0
 86 88  2  0
 86 89  1  0
 87 90  1  0
 87 91  1  6
 88 92  1  0
 88 93  1  0
 89 94  2  0
 89 95  1  0
 92 96  2  0
 96 97  1  0
 90 93  1  0
 94 96  1  0
  6  9  2  0
 90 98  1  6
 10 11  1  0
 10 14  1  6
  1  2  1  0
 43 44  1  0
 43 45  2  0
 44 46  2  0
 98 99  2  0
 98100  1  0
 99101  1  0
100102  2  0
101103  2  0
101104  1  0
103105  1  0
102103  1  0
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 46 51  1  0
 47 52  1  0
 50 53  1  0
 51 54  1  0
 53 55  1  6
 48 51  2  0
 52 53  1  0
  1  3  2  0
 52 56  1  6
106107  1  0
106108  1  0
107109  2  0
107110  1  0
108111  1  0
108112  1  6
109113  1  0
109114  1  0
110115  2  0
110116  1  0
114117  2  0
117118  1  0
111113  1  0
115117  1  0
  2  4  2  0
111119  1  6
  2  5  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
 24 27  1  0
 56 57  2  0
119120  2  0
119121  1  0
120122  1  0
121123  2  0
122124  2  0
122125  1  0
124126  1  0
123124  1  0
106 92  1  1
 85 71  1  1
 64 43  1  1
 50 22  1  1
 29  1  1  1
M  END
> <Source_Id>
C10222

> <Synonyms>
[Epicatechin-(4beta->8)]5-epicatechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
[Epicatechin-(4beta->8)]5-epicatechin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]5[C@@H](O)[C@H](Oc6c5c(O)cc(O)c6[C@@H]7[C@@H](O)[C@H](Oc8c7c(O)cc(O)c8[C@@H]9[C@@H](O)[C@H](Oc%10c9c(O)cc(O)c%10[C@@H]%11[C@@H](O)[C@H
](Oc%12cc(O)cc(O)c%11%12)c%13ccc(O)c(O)c%13)c%14ccc(O)c(O)c%14)c%15ccc(O)c(O)c%15)c%16ccc(O)c(O)c%16)c%17ccc(O)c(O)c%17)c2O[C@@H]1c%18ccc(O)c(O)c%18

> <MMDid>
7217

> <Molecular_Formula>
C90H74O36

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
90

> <N_Count>
0

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1730.39599

$$$$

  SciTegic01210910582D

 54 60  0  0  1  0            999 V2000
    2.1079  -12.7011    0.0000 C   0  0  1  0  0  0
    1.3941  -12.2873    0.0000 C   0  0
    2.8320  -12.2942    0.0000 C   0  0  2  0  0  0
    1.3975  -11.4562    0.0000 C   0  0
    0.6803  -12.7011    0.0000 C   0  0
    2.8355  -11.4631    0.0000 C   0  0  2  0  0  0
    2.1182  -11.0494    0.0000 O   0  0
    0.6837  -11.0459    0.0000 C   0  0
   -0.0370  -12.2873    0.0000 C   0  0
   -0.0363  -13.1043    0.0000 O   0  0
    3.5527  -11.0528    0.0000 C   0  0
   -0.0370  -11.4562    0.0000 C   0  0
    4.2665  -11.4700    0.0000 C   0  0
    3.5527  -10.2252    0.0000 C   0  0
   -0.7576  -11.0459    0.0000 O   0  0
    4.9872  -11.0631    0.0000 C   0  0
    4.2734   -9.8149    0.0000 C   0  0
    4.9906  -10.2321    0.0000 C   0  0
    5.7113   -9.8183    0.0000 O   0  0
    5.6988  -11.4805    0.0000 O   0  0
    4.2772   -8.9899    0.0000 O   0  0
    3.5431  -12.7123    0.0000 O   0  0
    2.1079  -13.5252    0.0000 C   0  0
    2.8182  -13.9356    0.0000 C   0  0
    1.3941  -13.9321    0.0000 C   0  0
    2.8113  -14.7562    0.0000 C   0  0
    3.5286  -13.5356    0.0000 O   0  0
    1.3906  -14.7528    0.0000 C   0  0
    3.5148  -15.1769    0.0000 C   0  0
    2.1010  -15.1700    0.0000 C   0  0
    4.2355  -13.9493    0.0000 C   0  0  1  0  0  0
    4.2286  -14.7700    0.0000 C   0  0  2  0  0  0
    2.1010  -15.9976    0.0000 O   0  0
    4.9596  -13.5425    0.0000 C   0  0
    5.6734  -13.9597    0.0000 C   0  0
    4.9630  -12.7114    0.0000 C   0  0
    6.3941  -13.5528    0.0000 C   0  0
    5.6872  -12.3011    0.0000 C   0  0
    6.4010  -12.7252    0.0000 C   0  0
    7.1217  -12.3114    0.0000 O   0  0
    0.6817  -13.5161    0.0000 O   0  0
    7.1048  -13.9717    0.0000 O   0  0
    4.9402  -15.1875    0.0000 O   0  0
    4.9344  -16.0124    0.0000 C   0  0
    4.2171  -16.4200    0.0000 O   0  0
    5.6460  -16.4299    0.0000 C   0  0
    5.6401  -17.2541    0.0000 C   0  0
    6.3517  -17.6715    0.0000 C   0  0
    7.0690  -17.2640    0.0000 C   0  0
    7.0747  -16.4390    0.0000 C   0  0
    6.3631  -16.0216    0.0000 C   0  0
    7.7806  -17.6815    0.0000 O   0  0
    7.7920  -16.0315    0.0000 O   0  0
    6.3459  -18.4965    0.0000 O   0  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  6
  8 12  2  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 18 19  1  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  6
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 39 40  1  0
 28 30  2  0
 31 32  1  0
 38 39  1  0
 25 41  1  0
 37 42  1  0
 16 20  1  0
 32 43  1  6
  6  7  1  0
 43 44  1  0
 17 21  1  0
 44 45  2  0
  9 12  1  0
 44 46  1  0
  3 22  1  6
 17 18  1  0
  1 23  1  1
  1  2  1  0
  1  3  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
  2  4  2  0
 49 52  1  0
  2  5  1  0
 50 53  1  0
  3  6  1  0
 48 54  1  0
M  END
> <Source_Id>
C10223

> <Synonyms>
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester

> <Canonical_Smiles>
O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c3c(O)cc(O)c4C[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](Oc34)c6ccc(O)c(O)c6)c7cc(O)c(O)c(O)c7

> <MMDid>
7218

> <Molecular_Formula>
C37H30O17

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.148305

$$$$

  SciTegic01210910582D

 67 73  0  0  1  0            999 V2000
    5.3612  -11.2573    0.0000 C   0  0  2  0  0  0
    6.0664  -10.8447    0.0000 C   0  0  2  0  0  0
    4.6713  -10.8447    0.0000 C   0  0  1  0  0  0
    5.3578  -12.0132    0.0000 O   0  0
    6.0664  -10.0422    0.0000 C   0  0  1  0  0  0
    6.7639  -11.2872    0.0000 O   0  0
    4.6713  -10.0422    0.0000 C   0  0  2  0  0  0
    3.3748  -11.5081    0.0000 O   0  0
    4.7727  -12.4466    0.0000 C   0  0
    5.3612   -9.6448    0.0000 O   0  0
    6.7674   -9.6448    0.0000 O   0  0
    6.7639  -12.0973    0.0000 C   0  0
    3.9799   -9.6448    0.0000 C   0  0
    3.3748  -12.4002    0.0000 C   0  0
    4.7513  -13.2145    0.0000 C   0  0
    4.0995  -12.0617    0.0000 O   0  0
    7.4656   -9.2399    0.0000 C   0  0
    7.4580  -12.4982    0.0000 C   0  0
    6.0698  -12.4982    0.0000 O   0  0
    3.3630  -10.1609    0.0000 O   0  0
    2.6765  -12.8010    0.0000 C   0  0
    4.0442  -12.8190    0.0000 O   0  0
    4.0572  -13.6291    0.0000 C   0  0
    5.4557  -13.6015    0.0000 C   0  0
    8.1556   -9.6483    0.0000 C   0  0
    7.4691   -8.4374    0.0000 O   0  0
    7.4580  -13.3110    0.0000 C   0  0
    8.1522  -12.0973    0.0000 C   0  0
    2.6648   -9.7559    0.0000 C   0  0
    2.6765  -13.6179    0.0000 C   0  0
    1.9832  -12.4002    0.0000 C   0  0
    4.0641  -14.4385    0.0000 C   0  0
    5.4730  -14.4143    0.0000 C   0  0
    8.1556  -10.4611    0.0000 C   0  0
    8.8642   -9.2433    0.0000 C   0  0
    8.1522  -13.7228    0.0000 C   0  0
    8.8608  -12.4982    0.0000 C   0  0
    1.9707  -10.1609    0.0000 C   0  0
    2.6648   -8.9500    0.0000 O   0  0
    1.9832  -14.0300    0.0000 C   0  0
    1.2746  -12.8010    0.0000 C   0  0
    4.7796  -14.8332    0.0000 C   0  0
    3.3734  -14.8539    0.0000 O   0  0
    6.1781  -14.8015    0.0000 O   0  0
    8.8642  -10.8689    0.0000 C   0  0
    9.5583   -9.6483    0.0000 C   0  0
    8.8608  -13.3110    0.0000 C   0  0
    8.1522  -14.5253    0.0000 O   0  0
    9.5549  -12.0939    0.0000 O   0  0
    1.9707  -10.9744    0.0000 C   0  0
    1.2766   -9.7559    0.0000 C   0  0
    1.2746  -13.6179    0.0000 C   0  0
    1.9866  -14.8358    0.0000 O   0  0
    0.5805  -12.4002    0.0000 O   0  0
    4.7616  -15.7640    0.0000 O   0  0
    9.5445  -10.4328    0.0000 C   0  0
    8.8642  -11.6754    0.0000 O   0  0
   10.2566   -9.2433    0.0000 O   0  0
    9.5583  -13.7125    0.0000 O   0  0
    1.2766  -11.3857    0.0000 C   0  0
    0.5722  -10.1609    0.0000 C   0  0
    0.5805  -14.0196    0.0000 O   0  0
   10.2600  -10.8551    0.0000 O   0  0
    0.5722  -10.9744    0.0000 C   0  0
    1.2766  -12.1880    0.0000 O   0  0
   -0.1261   -9.7525    0.0000 O   0  0
   -0.1295  -11.3753    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 17 25  1  0
 17 26  2  0
 18 27  1  0
 18 28  2  0
 20 29  1  0
 21 30  1  0
 21 31  2  0
 23 32  2  0
 24 33  1  0
 25 34  2  0
 25 35  1  0
 27 36  2  0
 28 37  1  0
 29 38  1  0
 29 39  2  0
 30 40  2  0
 31 41  1  0
 32 42  1  0
 32 43  1  0
 33 44  1  0
 34 45  1  0
 35 46  2  0
 36 47  1  0
 36 48  1  0
 37 49  1  0
 38 50  1  0
 38 51  2  0
 40 52  1  0
 40 53  1  0
 41 54  1  0
 42 55  1  0
 45 56  2  0
 45 57  1  0
 46 58  1  0
 47 59  1  0
 50 60  2  0
 51 61  1  0
 52 62  1  0
 56 63  1  0
 60 64  1  0
 60 65  1  0
 61 66  1  0
 64 67  1  0
  7 10  1  0
 33 42  2  0
 37 47  2  0
 41 52  2  0
 46 56  1  0
 61 64  2  0
 50 31  1  0
M  END
> <Source_Id>
C10224

> <Synonyms>
Eugeniin
 Tellimagrandin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eugeniin

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5C(=O)O[C@H]3[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]2OC(=O)c7cc(O)c(O)c(O)c7

> <MMDid>
7219

> <Molecular_Formula>
C41H30O26

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.10254

$$$$

  SciTegic01210910582D

 61 69  0  0  1  0            999 V2000
    3.9836  -13.1353    0.0000 C   0  0  1  0  0  0
    3.9836  -13.9664    0.0000 C   0  0
    3.2698  -12.7216    0.0000 C   0  0  2  0  0  0
    3.2664  -14.3767    0.0000 C   0  0
    4.7009  -14.3836    0.0000 C   0  0
    2.5491  -13.1353    0.0000 C   0  0  2  0  0  0
    3.2698  -11.8940    0.0000 O   0  0
    2.5491  -13.9664    0.0000 O   0  0
    3.2629  -15.2043    0.0000 C   0  0
    4.6974  -15.2112    0.0000 C   0  0
    3.9802  -15.6181    0.0000 C   0  0
    3.9767  -16.4491    0.0000 O   0  0
    1.8284  -12.7216    0.0000 C   0  0
    1.8319  -11.8974    0.0000 C   0  0
    1.1147  -13.1388    0.0000 C   0  0
    1.1147  -11.4802    0.0000 C   0  0
    0.3940  -12.7250    0.0000 C   0  0
    0.3940  -11.8974    0.0000 C   0  0
    1.1147  -10.6526    0.0000 O   0  0
   -0.3233  -11.4802    0.0000 O   0  0
    4.7043  -12.7250    0.0000 C   0  0
    5.4181  -10.6560    0.0000 C   0  0  1  0  0  0
    4.7043  -10.2422    0.0000 C   0  0
    6.1388  -10.2422    0.0000 C   0  0  2  0  0  0
    4.7078   -9.4147    0.0000 C   0  0
    3.9871  -10.6491    0.0000 C   0  0
    6.1388   -9.4147    0.0000 C   0  0  1  0  0  0
    6.8560  -10.6560    0.0000 O   0  0
    5.4181   -8.9974    0.0000 O   0  0
    3.9940   -8.9974    0.0000 C   0  0
    3.2698  -10.2353    0.0000 C   0  0
    3.2733   -9.4078    0.0000 C   0  0
    2.5560   -8.9905    0.0000 O   0  0
    6.8526   -8.9974    0.0000 C   0  0
    7.5733   -9.4147    0.0000 C   0  0
    6.8526   -8.1664    0.0000 C   0  0
    8.2905   -8.9974    0.0000 C   0  0
    7.5733   -7.7560    0.0000 C   0  0
    8.2905   -8.1664    0.0000 C   0  0
    9.0078   -9.4147    0.0000 O   0  0
    9.0112   -7.7560    0.0000 O   0  0
    5.4164  -11.4810    0.0000 C   0  0
    6.1353  -11.8974    0.0000 C   0  0
    4.7043  -11.8940    0.0000 C   0  0
    6.1319  -12.7216    0.0000 C   0  0
    6.8560  -11.4871    0.0000 O   0  0
    3.9836  -11.4802    0.0000 O   0  0
    5.4181  -13.1388    0.0000 C   0  0
    6.8457  -13.1388    0.0000 C   0  0
    7.5698  -11.9043    0.0000 C   0  0  1  0  0  0
    5.4181  -13.9664    0.0000 O   0  0
    7.5629  -12.7319    0.0000 C   0  0  1  0  0  0
    8.2802  -13.1491    0.0000 O   0  0
    8.2871  -11.4967    0.0000 C   0  0
    9.0009  -11.9147    0.0000 C   0  0
    8.2905  -10.6664    0.0000 C   0  0
    9.7216  -11.5043    0.0000 C   0  0
    9.0112  -10.2560    0.0000 C   0  0
    9.7284  -10.6733    0.0000 C   0  0
   10.4388  -11.9250    0.0000 O   0  0
   10.4491  -10.2664    0.0000 O   0  0
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  0
 26 31  2  0
 30 32  2  0
 32 33  1  0
 27 29  1  0
 31 32  1  0
  3  7  1  6
 27 34  1  1
  4  8  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 37 40  1  0
 39 41  1  0
 38 39  1  0
 18 20  1  0
 22 42  1  1
 17 18  1  0
  4  9  1  0
  1 21  1  1
  5 10  2  0
  9 11  2  0
 11 12  1  0
  6  8  1  0
 10 11  1  0
  6 13  1  6
  1  2  1  0
 42 43  1  0
 42 44  2  0
 43 45  2  0
 43 46  1  0
 44 21  1  0
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 48 51  1  0
 49 52  1  0
 52 53  1  1
 21 48  2  0
 50 52  1  0
  1  3  1  0
 50 54  1  6
  2  4  2  0
  2  5  1  0
  3  6  1  0
 22 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 54 55  2  0
 54 56  1  0
 55 57  1  0
 56 58  2  0
 57 59  2  0
 57 60  1  0
 59 61  1  0
 58 59  1  0
M  END
> <Source_Id>
C10225

> <Synonyms>
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol

> <Canonical_Smiles>
O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c5ccc(O)c(O)c5)c(O)c([C@@H]6[C@@H](O)[C@@H](Oc7cc(O)ccc67)c8ccc(O)c(O)c8)c2O[C@@H]1c9ccc(O)c(O)c9

> <MMDid>
7220

> <Molecular_Formula>
C45H38O16

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.21599

$$$$

  SciTegic01210910582D

 35 40  0  0  0  0            999 V2000
   10.2206   -6.1366    0.0000 C   0  0
    9.4275   -6.3918    0.0000 C   0  0
   10.2206   -5.3056    0.0000 C   0  0
   10.9378   -6.5539    0.0000 C   0  0
    8.9447   -5.7228    0.0000 C   0  0
    9.0895   -7.1470    0.0000 C   0  0
    9.4309   -5.0470    0.0000 O   0  0
   10.9378   -4.8953    0.0000 C   0  0
   11.6516   -6.1366    0.0000 C   0  0
   10.9413   -7.3815    0.0000 O   0  0
    8.1240   -5.8056    0.0000 C   0  0
    8.2689   -7.2297    0.0000 C   0  0
    9.5723   -7.8159    0.0000 O   0  0
   11.6551   -5.3056    0.0000 C   0  0
   12.3689   -6.5539    0.0000 O   0  0
    7.7826   -6.5608    0.0000 C   0  0
   12.3758   -4.8987    0.0000 O   0  0
   13.0861   -6.1401    0.0000 C   0  0
    6.9585   -6.6435    0.0000 O   0  0
   13.0930   -5.3125    0.0000 C   0  0
   13.7930   -6.5608    0.0000 C   0  0
   13.8102   -4.9090    0.0000 C   0  0
   13.7861   -7.3918    0.0000 O   0  0
   14.5137   -6.1539    0.0000 C   0  0
   14.5206   -5.3263    0.0000 C   0  0
   13.8171   -4.0780    0.0000 O   0  0
   14.4964   -7.8056    0.0000 C   0  0
   15.2309   -6.5746    0.0000 O   0  0
   14.4930   -8.6366    0.0000 C   0  0
   15.2171   -7.3987    0.0000 C   0  0
   15.2102   -9.0573    0.0000 C   0  0
   15.9344   -7.8125    0.0000 C   0  0
   15.9309   -8.6435    0.0000 C   0  0
   15.2063   -9.8823    0.0000 O   0  0
   16.6496   -7.4014    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 27 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
  5  7  1  0
  9 14  2  0
 12 16  1  0
 18 20  1  0
 24 25  2  0
 32 33  1  0
 31 34  1  0
  1  2  1  0
 32 35  1  0
M  END
> <Source_Id>
C10226

> <Synonyms>
Fucofuroeckol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fucofuroeckol B

> <Canonical_Smiles>
Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c(O)c4Oc23)c1

> <MMDid>
7221

> <Molecular_Formula>
C24H14O11

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.053615

$$$$

  SciTegic01210910582D

 44 49  0  0  1  0            999 V2000
    9.0829   -7.2064    0.0000 C   0  0  2  0  0  0
    8.3656   -6.7926    0.0000 C   0  0
    9.8036   -6.7926    0.0000 C   0  0  1  0  0  0
    8.3656   -5.9684    0.0000 C   0  0
    7.6484   -7.2029    0.0000 C   0  0
    9.8036   -5.9650    0.0000 C   0  0  2  0  0  0
   10.5174   -7.2064    0.0000 O   0  0
    9.0863   -5.5477    0.0000 O   0  0
    7.6518   -5.5512    0.0000 C   0  0
    6.9346   -6.7891    0.0000 C   0  0
    6.9277   -7.6133    0.0000 O   0  0
    6.9346   -5.9650    0.0000 C   0  0
    6.2174   -5.5477    0.0000 O   0  0
   10.5139   -5.5512    0.0000 C   0  0
   11.2311   -5.9684    0.0000 C   0  0
   10.5139   -4.7201    0.0000 C   0  0
   11.9518   -5.5512    0.0000 C   0  0
   11.2346   -4.3098    0.0000 C   0  0
   11.9518   -4.7236    0.0000 C   0  0
   11.9449   -6.3788    0.0000 O   0  0
   11.2346   -3.4822    0.0000 O   0  0
   12.6725   -4.3098    0.0000 O   0  0
    9.0821   -8.0314    0.0000 C   0  0
    9.7967   -8.4512    0.0000 C   0  0
    8.3622   -8.4512    0.0000 C   0  0
    9.7932   -9.2788    0.0000 C   0  0
   10.5139   -8.0374    0.0000 O   0  0
    8.3622   -9.2788    0.0000 C   0  0
    7.6415   -8.0339    0.0000 O   0  0
   10.5070   -9.6960    0.0000 C   0  0
    9.0829   -9.6926    0.0000 C   0  0
   11.2311   -8.4581    0.0000 C   0  0  1  0  0  0
   11.2277   -9.2857    0.0000 C   0  0  2  0  0  0
    9.0829  -10.5201    0.0000 O   0  0
   11.9449   -9.7029    0.0000 O   0  0
   11.9484   -8.0443    0.0000 C   0  0
   12.6656   -8.4650    0.0000 C   0  0
   11.9518   -7.2167    0.0000 C   0  0
   13.3863   -8.0512    0.0000 C   0  0
   12.6725   -6.8064    0.0000 C   0  0
   13.3898   -7.2236    0.0000 C   0  0
   14.1036   -8.4719    0.0000 O   0  0
   12.6760   -5.9788    0.0000 O   0  0
   14.1105   -6.8133    0.0000 O   0  0
 18 21  1  0
 19 22  1  0
 18 19  1  0
  5 10  2  0
  1 23  1  6
  5 11  1  0
  9 12  2  0
 12 13  1  0
  6  8  1  0
 10 12  1  0
  6 14  1  6
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 30 33  1  0
 31 34  1  0
 33 35  1  6
 28 31  2  0
 32 33  1  0
  3  7  1  1
 32 36  1  6
  4  8  1  0
  4  9  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 39 41  2  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 40 41  1  0
M  END
> <Source_Id>
C10227

> <Synonyms>
Gallocatechin-(4alpha->8)-epigallocatechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gallocatechin-(4alpha->8)-epigallocatechin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c5cc(O)c(O)c(O)c5)c2O[C@@H]1c6cc(O)c(O)c(O)c6

> <MMDid>
7222

> <Molecular_Formula>
C30H26O14

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.13226

$$$$

  SciTegic01210910582D

 41 46  0  0  1  0            999 V2000
    7.4363   -7.3574    0.0000 C   0  0  1  0  0  0
    6.7225   -6.9436    0.0000 C   0  0
    8.1605   -6.9505    0.0000 C   0  0  2  0  0  0
    6.7260   -6.1161    0.0000 C   0  0
    6.0087   -7.3574    0.0000 C   0  0
    8.1639   -6.1195    0.0000 C   0  0  2  0  0  0
    8.8708   -7.3712    0.0000 O   0  0
    7.4467   -5.7057    0.0000 O   0  0
    6.0122   -5.7023    0.0000 C   0  0
    5.2915   -6.9436    0.0000 C   0  0
    5.2915   -6.1161    0.0000 C   0  0
    4.5708   -5.7023    0.0000 O   0  0
    8.8777   -5.7126    0.0000 C   0  0
    9.5949   -6.1298    0.0000 C   0  0
    8.8811   -4.8850    0.0000 C   0  0
   10.3156   -5.7195    0.0000 C   0  0
    9.6018   -4.4712    0.0000 C   0  0
   10.3191   -4.8919    0.0000 C   0  0
   11.0398   -4.4781    0.0000 O   0  0
    7.4363   -8.1816    0.0000 C   0  0
    8.1467   -8.5954    0.0000 C   0  0
    6.7225   -8.5885    0.0000 C   0  0
    8.1398   -9.4161    0.0000 C   0  0
    8.8570   -8.1919    0.0000 O   0  0
    6.7191   -9.4092    0.0000 C   0  0
    8.8432   -9.8333    0.0000 C   0  0
    7.4294   -9.8264    0.0000 C   0  0
    9.5639   -8.6057    0.0000 C   0  0  1  0  0  0
    9.5570   -9.4264    0.0000 C   0  0  1  0  0  0
    7.4294  -10.6540    0.0000 O   0  0
   10.2743   -9.8471    0.0000 O   0  0
   10.2814   -8.1984    0.0000 C   0  0
   11.0018   -8.6161    0.0000 C   0  0
   10.2915   -7.3712    0.0000 C   0  0
   11.7225   -8.2092    0.0000 C   0  0
   11.0156   -6.9574    0.0000 C   0  0
   11.7294   -7.3816    0.0000 C   0  0
   12.4398   -8.6299    0.0000 O   0  0
   12.4501   -6.9712    0.0000 O   0  0
    6.0100   -8.1726    0.0000 O   0  0
    5.2917   -7.7625    0.0000 O   0  0
 17 18  1  0
  4  8  1  0
  1 20  1  1
  4  9  1  0
  5 10  2  0
  9 11  2  0
 11 12  1  0
  6  8  1  0
 10 11  1  0
  6 13  1  6
  1  2  1  0
  1  3  1  0
  2  4  2  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  1  0
 26 29  1  0
 27 30  1  0
 29 31  1  1
 25 27  2  0
 28 29  1  0
  2  5  1  0
 28 32  1  6
  3  6  1  0
  3  7  1  6
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 35 38  1  0
 37 39  1  0
 36 37  1  0
 22 40  1  0
 18 19  1  0
  5 41  1  0
M  END
> <Source_Id>
C10228

> <Synonyms>
Gambiriin C
 Epiafzelechin-(4beta->8)-catechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gambiriin C

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)cc5)c2O[C@@H]1c6ccc(O)c(O)c6

> <MMDid>
7223

> <Molecular_Formula>
C30H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.147515

$$$$

  SciTegic01210910582D

134148  0  0  1  0            999 V2000
   23.1081  -17.9777    0.0000 C   0  0
   22.4269  -18.3716    0.0000 C   0  0
   22.4280  -19.1633    0.0000 C   0  0
   23.1138  -19.5624    0.0000 C   0  0
   23.8027  -19.1614    0.0000 C   0  0
   23.8017  -18.3698    0.0000 C   0  0
   24.4854  -17.9712    0.0000 O   0  0
   24.4885  -19.5605    0.0000 O   0  0
   23.1149  -20.3541    0.0000 O   0  0
   21.7412  -17.9764    0.0000 C   0  0
   23.0916  -16.2943    0.0000 C   0  0
   16.5958  -16.6542    0.0000 C   0  0
   17.3020  -16.2500    0.0000 C   0  0
   18.1665  -16.7084    0.0000 O   0  0
   17.3020  -15.4375    0.0000 O   0  0
   15.8939  -16.2500    0.0000 C   0  0
   15.1877  -16.6542    0.0000 C   0  0
   15.1877  -17.4666    0.0000 C   0  0
   15.8939  -17.8750    0.0000 C   0  0
   16.5958  -17.4666    0.0000 C   0  0
   14.4858  -16.2500    0.0000 O   0  0
   14.4858  -17.8750    0.0000 O   0  0
   15.8939  -18.6875    0.0000 O   0  0
   18.7875  -17.9250    0.0000 C   0  0
   19.5728  -17.5166    0.0000 O   0  0
   18.0814  -17.5166    0.0000 O   0  0
   18.7875  -18.7375    0.0000 C   0  0
   18.8662  -15.4834    0.0000 C   0  0  2  0  0  0
   18.8666  -16.2958    0.0000 C   0  0  1  0  0  0
   19.5731  -16.7038    0.0000 C   0  0  2  0  0  0
   20.2747  -16.2992    0.0000 C   0  0  1  0  0  0
   20.2743  -15.4826    0.0000 C   0  0  2  0  0  0
   19.5722  -15.0788    0.0000 O   0  0
   18.0854  -19.1394    0.0000 C   0  0
   18.7915  -20.3602    0.0000 C   0  0
   19.4935  -19.9518    0.0000 C   0  0
   19.4935  -19.1394    0.0000 C   0  0
   18.0854  -19.9518    0.0000 C   0  0
   20.1954  -20.3602    0.0000 O   0  0
   18.7915  -21.1727    0.0000 O   0  0
   17.3834  -20.3602    0.0000 O   0  0
   20.9761  -15.0780    0.0000 C   0  0
   21.6824  -15.4819    0.0000 O   0  0
   22.3842  -15.0773    0.0000 C   0  0
   23.0906  -15.4811    0.0000 C   0  0
   22.3838  -14.2648    0.0000 O   0  0
   23.7940  -16.6995    0.0000 C   0  0
   24.4958  -16.2949    0.0000 C   0  0
   24.4953  -15.4824    0.0000 C   0  0
   23.7931  -15.0744    0.0000 C   0  0
   25.1970  -15.0737    0.0000 O   0  0
   25.1979  -16.6987    0.0000 O   0  0
   23.7944  -17.5119    0.0000 O   0  0
   21.0367  -18.3875    0.0000 O   0  0
   21.7353  -16.9281    0.0000 O   0  0
   18.8603  -14.4622    0.0000 O   0  0
   12.6737  -11.4739    0.0000 C   0  0  2  0  0  0
   13.3455  -11.0780    0.0000 C   0  0  2  0  0  0
   12.0171  -11.0780    0.0000 C   0  0  1  0  0  0
   12.6745  -12.1924    0.0000 O   0  0
   13.3455  -10.3172    0.0000 C   0  0  2  0  0  0
   14.0098  -11.4956    0.0000 O   0  0
   12.0171  -10.3172    0.0000 C   0  0  2  0  0  0
   10.7873  -11.7081    0.0000 O   0  0
   12.1185  -12.6049    0.0000 C   0  0
   12.6737   -9.9364    0.0000 O   0  0
   14.0098  -12.2723    0.0000 C   0  0
   11.3632   -9.9364    0.0000 C   0  0
   10.7873  -12.5585    0.0000 C   0  0
   12.0971  -13.3311    0.0000 C   0  0
   11.4786  -12.2367    0.0000 O   0  0
   14.6705  -12.6523    0.0000 C   0  0
   13.3489  -12.6523    0.0000 O   0  0
   10.7755  -10.4276    0.0000 O   0  0
   10.1266  -12.9427    0.0000 C   0  0
   11.4275  -12.9566    0.0000 O   0  0
   11.4363  -13.7291    0.0000 C   0  0
   12.7682  -13.7015    0.0000 C   0  0
   14.6705  -13.4276    0.0000 C   0  0
   15.3313  -12.2723    0.0000 C   0  0
   10.1149  -10.0434    0.0000 C   0  0
   10.1266  -13.7179    0.0000 C   0  0
    9.4623  -12.5585    0.0000 C   0  0
   11.4432  -14.4969    0.0000 C   0  0
   12.7855  -14.4727    0.0000 C   0  0
   15.3313  -13.8144    0.0000 C   0  0
   16.0025  -12.6523    0.0000 C   0  0
    9.4498  -10.4276    0.0000 C   0  0
   10.1149   -9.2792    0.0000 O   0  0
    9.4623  -14.1050    0.0000 C   0  0
    8.7913  -12.9427    0.0000 C   0  0
   12.1254  -14.8706    0.0000 C   0  0
   10.7859  -14.8913    0.0000 O   0  0
   13.4531  -14.8389    0.0000 O   0  0
   16.0025  -13.4276    0.0000 C   0  0
   15.3313  -14.5795    0.0000 O   0  0
   16.6674  -12.2689    0.0000 O   0  0
    9.4498  -11.1994    0.0000 C   0  0
    8.7933  -10.0434    0.0000 C   0  0
    8.7913  -13.7179    0.0000 C   0  0
    9.4657  -14.8732    0.0000 O   0  0
    8.1305  -12.5585    0.0000 O   0  0
   12.1074  -15.7556    0.0000 O   0  0
   16.6708  -13.8041    0.0000 O   0  0
    8.7933  -11.5941    0.0000 C   0  0
    8.1222  -10.4276    0.0000 C   0  0
    8.1305  -14.0946    0.0000 O   0  0
    8.1222  -11.1994    0.0000 C   0  0
    8.7933  -12.3546    0.0000 O   0  0
    7.4572  -10.0400    0.0000 O   0  0
    7.4538  -11.5837    0.0000 O   0  0
   14.0335   -9.9145    0.0000 O   0  0
   14.7286  -10.3120    0.0000 C   0  0
   15.4125   -9.9093    0.0000 C   0  0
   14.7317  -11.1077    0.0000 O   0  0
   16.1003  -10.3101    0.0000 C   0  0
   16.7924   -9.9075    0.0000 C   0  0
   16.7893   -9.1117    0.0000 C   0  0
   16.0942   -8.7142    0.0000 C   0  0
   15.4104   -9.1169    0.0000 C   0  0
   16.0912   -7.9185    0.0000 O   0  0
   17.4773   -8.7090    0.0000 O   0  0
   17.4834  -10.3049    0.0000 O   0  0
   16.8051  -11.6643    0.0000 O   0  0
   18.1757  -14.0613    0.0000 C   0  0
   17.4838  -14.4529    0.0000 O   0  0
   18.1805  -13.2654    0.0000 C   0  0
   18.8662  -12.8726    0.0000 C   0  0
   18.8711  -12.0767    0.0000 C   0  0
   18.1840  -11.6726    0.0000 C   0  0
   17.4964  -12.0683    0.0000 C   0  0
   17.4915  -12.8642    0.0000 C   0  0
   19.5671  -11.6810    0.0000 O   0  0
   18.1889  -10.8767    0.0000 O   0  0
 24 26  2  0
  6  7  1  0
 24 27  1  0
 13 14  1  0
  5  8  1  0
 13 15  2  0
 29 14  1  1
  4  9  1  0
  2 10  1  0
  1  2  2  0
  2  3  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 42  1  6
 32 33  1  0
 42 43  1  0
 33 28  1  0
 43 44  1  0
 28 29  1  0
 44 45  1  0
 30 25  1  6
 44 46  2  0
  3  4  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 45 11  1  0
 11 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 45  2  0
 27 34  1  0
 49 51  1  0
 34 38  2  0
 48 52  1  0
 35 36  2  0
 47 53  1  0
 36 37  1  0
 10 54  2  0
 10 55  1  0
 37 27  2  0
 31 55  1  1
 28 56  1  1
 18 19  2  0
 35 38  1  0
 19 20  1  0
 36 39  1  0
 20 12  2  0
 35 40  1  0
  4  5  1  0
 38 41  1  0
 17 21  1  0
 18 22  1  0
  1 11  1  0
 19 23  1  0
  5  6  2  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 85 94  1  0
 86 95  1  0
 86 96  1  0
 87 97  1  0
 88 98  1  0
 88 99  2  0
 90100  1  0
 90101  1  0
 91102  1  0
 92103  1  0
 95104  1  0
 98105  2  0
 99106  1  0
100107  1  0
105108  1  0
105109  1  0
106110  1  0
108111  1  0
 63 66  1  0
 85 92  2  0
 87 95  2  0
 91100  2  0
106108  2  0
 98 83  1  0
 78 79  1  0
 61112  1  6
112113  1  0
113114  1  0
113115  2  0
114116  2  0
116117  1  0
117118  2  0
118119  1  0
119120  2  0
120114  1  0
119121  1  0
118122  1  0
117123  1  0
116124  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  1
 58 61  1  0
 58 62  1  6
 59 63  1  0
 59 64  1  6
 60 65  1  0
 61 66  1  0
 62 67  1  0
 63 68  1  1
 64 69  1  0
 65 70  1  0
 65 71  2  0
 67 72  1  0
 67 73  2  0
 68 74  1  0
 69 75  1  0
 69 76  2  0
 70 77  1  0
 70 78  2  0
 72 79  1  0
 72 80  2  0
 56125  1  0
 74 81  1  0
125126  2  0
 75 82  1  0
125127  1  0
 75 83  2  0
 77 84  2  0
 78 85  1  0
 79 86  2  0
 80 87  1  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132127  2  0
 81 88  1  0
129133  1  0
 81 89  2  0
130134  1  0
131124  1  0
 82 90  2  0
 83 91  1  0
 84 92  1  0
 84 93  1  0
M  END
> <Source_Id>
C10229

> <Synonyms>
Gemin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gemin A

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@H]2[C@@H](OC(=O)c3cc(O)c(O)c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7c8c(O)c(O)c(O)cc8C(=O)O[C@H]6[C@@H]9OC(=O)c%10cc(O)c(O)c(O)c%10c%11c(O)c(O)c(O)cc%11C
(=O)O[C@@H]59)c3)O[C@@H]%12COC(=O)c%13cc(O)c(O)c(O)c%13c%14c(O)c(O)c(O)cc%14C(=O)O[C@H]%12[C@@H]2OC(=O)c%15cc(O)c(O)c(O)c%15

> <MMDid>
7224

> <Molecular_Formula>
C82H56O52

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
52

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1872.17378

$$$$

  SciTegic01210910582D

 68 76  0  0  1  0            999 V2000
   10.8362   -7.0987    0.0000 O   0  0
   10.0715   -7.0987    0.0000 C   0  0
   10.5778   -5.6824    0.0000 C   0  0  2  0  0  0
   11.2123   -5.3155    0.0000 C   0  0  2  0  0  0
    9.9587   -5.3155    0.0000 C   0  0  1  0  0  0
   11.2123   -4.5921    0.0000 C   0  0  2  0  0  0
   11.8390   -5.7081    0.0000 O   0  0
    9.9587   -4.5921    0.0000 C   0  0  2  0  0  0
   10.5748   -6.4330    0.0000 O   0  0
   10.5778   -4.2364    0.0000 O   0  0
   11.8425   -4.2364    0.0000 O   0  0
   11.8390   -6.4347    0.0000 C   0  0
    9.3424   -4.2364    0.0000 C   0  0
    8.9956   -7.0585    0.0000 C   0  0
   12.4697   -3.8774    0.0000 C   0  0
   12.4621   -6.7981    0.0000 C   0  0
   11.2157   -6.7981    0.0000 O   0  0
    8.7880   -4.7026    0.0000 O   0  0
    8.1765   -7.0677    0.0000 C   0  0
    9.1608   -7.6898    0.0000 O   0  0
   13.0931   -4.2399    0.0000 C   0  0
   12.4732   -3.1582    0.0000 O   0  0
   13.0897   -6.4347    0.0000 C   0  0
    8.1648   -4.3351    0.0000 C   0  0
    8.1765   -7.8013    0.0000 C   0  0
    7.5499   -6.7085    0.0000 C   0  0
   13.0931   -4.9694    0.0000 C   0  0
   13.7225   -3.8808    0.0000 C   0  0
   13.7191   -6.7981    0.0000 C   0  0
    7.5374   -4.7026    0.0000 C   0  0
    8.1648   -3.6125    0.0000 O   0  0
    7.5499   -8.1717    0.0000 C   0  0
    6.9163   -7.0677    0.0000 C   0  0
   13.7225   -5.3356    0.0000 C   0  0
   14.3500   -4.2399    0.0000 C   0  0
   13.7191   -7.5277    0.0000 C   0  0
   14.3466   -6.4313    0.0000 O   0  0
    7.5374   -5.4286    0.0000 C   0  0
    6.9141   -4.3351    0.0000 C   0  0
    6.9163   -7.8013    0.0000 C   0  0
    7.5533   -8.8941    0.0000 O   0  0
    6.2888   -6.7085    0.0000 O   0  0
   14.3362   -4.9411    0.0000 C   0  0
   13.7225   -6.0587    0.0000 O   0  0
   14.9774   -3.8808    0.0000 O   0  0
   14.3500   -7.8833    0.0000 O   0  0
    6.9141   -5.8024    0.0000 C   0  0
    6.2805   -4.7026    0.0000 C   0  0
    6.2888   -8.1613    0.0000 O   0  0
   14.9808   -5.3218    0.0000 O   0  0
    6.2805   -5.4286    0.0000 C   0  0
    6.8933   -6.4088    0.0000 O   0  0
    5.6572   -4.3317    0.0000 O   0  0
    5.6538   -5.7920    0.0000 O   0  0
   13.0897   -7.8936    0.0000 C   0  0
    9.3044   -5.6864    0.0000 O   0  0
   10.0744   -7.8594    0.0000 C   0  0
    9.4151   -8.2445    0.0000 C   0  0
    9.4180   -9.0051    0.0000 C   0  0
   10.0792   -9.3808    0.0000 C   0  0  1  0  0  0
   10.7376   -9.0001    0.0000 C   0  0
   10.7347   -8.2395    0.0000 C   0  0  2  0  0  0
   12.4678   -7.5273    0.0000 C   0  0
   11.3744   -8.3476    0.0000 O   0  0
   11.6483   -9.0102    0.0000 O   0  0
   13.0905   -9.7892    0.0000 O   0  0
   10.0889  -10.1818    0.0000 O   0  0
    8.7509   -9.3910    0.0000 O   0  0
 19 26  2  0
 21 27  2  0
 21 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  2  0
 25 32  2  0
 26 33  1  0
 27 34  1  0
 28 35  2  0
 55 36  1  0
 29 37  1  0
 30 38  1  0
 30 39  2  0
 32 40  1  0
 32 41  1  0
 33 42  1  0
 34 43  2  0
 34 44  1  0
 35 45  1  0
 36 46  1  0
 38 47  2  0
 39 48  1  0
 40 49  1  0
 43 50  1  0
 47 51  1  0
 47 52  1  0
 48 53  1  0
 51 54  1  0
  8 10  1  0
 29 36  2  0
 33 40  2  0
 35 43  1  0
 48 51  2  0
 38 26  1  0
  1  2  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 55 63  2  0
  5  8  1  0
  6 10  1  0
  5 56  1  6
 56  2  1  0
  3  9  1  1
  6 11  1  6
  7 12  1  0
  2 57  1  0
  8 13  1  1
  9 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 15 21  1  0
 62 63  1  1
 15 22  2  0
 61 64  1  0
 16 63  1  0
 61 65  1  0
 55 66  1  0
 16 23  2  0
 60 66  1  1
 18 24  1  0
 60 67  1  6
 19 25  1  0
 59 68  2  0
M  END
> <Source_Id>
C10230

> <Synonyms>
Geraniin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geraniin

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5C(=O)O[C@H]6[C@@H]3OC(=O)C7=CC(=O)[C@]8(O)Oc9c(O)c(O)cc(C(=O)O[C@@H]26)c9[C@H]7C8(O)O

> <MMDid>
7225

> <Molecular_Formula>
C41H28O27

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.081805

$$$$

  SciTegic01210910582D

 40 45  0  0  1  0            999 V2000
    9.0814   -6.7689    0.0000 C   0  0  1  0  0  0
    9.0779   -7.5999    0.0000 C   0  0
    8.3641   -6.3447    0.0000 C   0  0  1  0  0  0
    8.3538   -8.0068    0.0000 C   0  0
    9.7917   -8.0068    0.0000 C   0  0
    7.6400   -6.7585    0.0000 C   0  0  2  0  0  0
    8.3676   -5.5171    0.0000 O   0  0
    7.6365   -7.5895    0.0000 O   0  0
    8.3538   -8.8378    0.0000 C   0  0
    9.7917   -8.8378    0.0000 C   0  0
    9.0745   -9.2516    0.0000 C   0  0
    9.0745  -10.0826    0.0000 O   0  0
    6.9273   -6.3429    0.0000 C   0  0
    6.9296   -5.5102    0.0000 C   0  0
    6.2055   -6.7516    0.0000 C   0  0
    6.2158   -5.0930    0.0000 C   0  0
    5.4883   -6.3309    0.0000 C   0  0
    5.4917   -5.5033    0.0000 C   0  0
    4.7779   -5.0861    0.0000 O   0  0
    9.8020   -6.3551    0.0000 C   0  0
   10.5124   -6.7758    0.0000 C   0  0
    9.8020   -5.5275    0.0000 C   0  0
   11.2296   -6.3620    0.0000 C   0  0
   10.5055   -7.6068    0.0000 O   0  0
   10.5193   -5.1206    0.0000 C   0  0
    9.0882   -5.1137    0.0000 O   0  0
   11.2365   -5.5344    0.0000 C   0  0
   11.9400   -6.7826    0.0000 C   0  0
   11.9572   -5.1309    0.0000 O   0  0
   12.6607   -6.3758    0.0000 C   0  0  1  0  0  0
   12.6676   -5.5482    0.0000 C   0  0  1  0  0  0
   13.3745   -6.7999    0.0000 O   0  0
   13.3853   -5.1413    0.0000 C   0  0
   14.0986   -5.5654    0.0000 C   0  0
   13.3917   -4.3171    0.0000 C   0  0
   14.8227   -5.1585    0.0000 C   0  0
   14.1158   -3.9068    0.0000 C   0  0
   14.8296   -4.3309    0.0000 C   0  0
   15.5365   -5.5792    0.0000 O   0  0
   15.5538   -3.9206    0.0000 O   0  0
 17 18  1  0
  4  8  1  0
  1 20  1  1
  4  9  1  0
  5 10  2  0
  9 11  2  0
 11 12  1  0
  6  8  1  0
 10 11  1  0
  6 13  1  6
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  1
 25 27  1  0
 30 31  1  0
  3  6  1  0
 31 33  1  6
  3  7  1  1
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 36 39  1  0
 38 40  1  0
 37 38  1  0
M  END
> <Source_Id>
C10231

> <Synonyms>
Guibourtinidol-(4alpha->6)-catechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Guibourtinidol-(4alpha->6)-catechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c5ccc(O)cc5)c(O)cc2O[C@@H]1c6ccc(O)c(O)c6

> <MMDid>
7226

> <Molecular_Formula>
C30H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.1526

$$$$

  SciTegic01210910582D

 68 75  0  0  1  0            999 V2000
    9.2612  -10.5615    0.0000 C   0  0  2  0  0  0
    9.9456  -10.1614    0.0000 C   0  0  2  0  0  0
    8.5921  -10.1614    0.0000 C   0  0  1  0  0  0
    9.2578  -11.2965    0.0000 O   0  0
    9.9456   -9.3839    0.0000 C   0  0  1  0  0  0
   10.6222  -10.5914    0.0000 O   0  0
    8.5921   -9.3839    0.0000 C   0  0  2  0  0  0
    7.3331  -10.8081    0.0000 O   0  0
    8.6894  -11.7174    0.0000 C   0  0
    9.2612   -8.9990    0.0000 O   0  0
   10.6257   -8.9990    0.0000 O   0  0
   10.6222  -11.3765    0.0000 C   0  0
    7.9216   -8.9990    0.0000 C   0  0
    7.3331  -11.6710    0.0000 C   0  0
    8.6680  -12.4645    0.0000 C   0  0
    8.0370  -11.3450    0.0000 O   0  0
   11.3031   -8.6066    0.0000 C   0  0
   11.2955  -11.7690    0.0000 C   0  0
    9.9490  -11.7690    0.0000 O   0  0
    7.3213   -9.4984    0.0000 O   0  0
    6.6557  -12.0635    0.0000 C   0  0
    7.9817  -12.0773    0.0000 O   0  0
    7.9947  -12.8666    0.0000 C   0  0
    9.3515  -12.8390    0.0000 C   0  0
   11.9723   -9.0025    0.0000 C   0  0
   11.3066   -7.8249    0.0000 O   0  0
   11.2955  -12.5568    0.0000 C   0  0
   11.9689  -11.3765    0.0000 C   0  0
    6.6440   -9.1059    0.0000 C   0  0
    6.6557  -12.8554    0.0000 C   0  0
    8.0016  -13.6510    0.0000 C   0  0
    9.3688  -13.6268    0.0000 C   0  0
   11.9723   -9.7903    0.0000 C   0  0
   12.6600   -8.6100    0.0000 C   0  0
   11.9689  -12.9561    0.0000 C   0  0
   12.6566  -11.7690    0.0000 C   0  0
    5.9707   -9.4984    0.0000 C   0  0
    6.6440   -8.3250    0.0000 O   0  0
    5.9832  -13.2550    0.0000 C   0  0
    5.2954  -12.0635    0.0000 C   0  0
    8.6963  -14.0332    0.0000 C   0  0
    7.3317  -14.0539    0.0000 O   0  0
   10.0531  -14.0015    0.0000 O   0  0
   12.6600  -10.1856    0.0000 C   0  0
   13.3333   -9.0025    0.0000 C   0  0
   12.6566  -12.5568    0.0000 C   0  0
   11.9689  -13.7336    0.0000 O   0  0
   13.3299  -11.3772    0.0000 O   0  0
    5.9707  -10.2869    0.0000 C   0  0  1  0  0  0
    5.2974   -9.1059    0.0000 C   0  0
    5.2954  -12.8554    0.0000 C   0  0
    5.9866  -14.0358    0.0000 O   0  0
    8.6783  -14.9390    0.0000 O   0  0
   13.3237   -9.7620    0.0000 C   0  0
   12.6600  -10.9671    0.0000 O   0  0
   14.0149   -8.6100    0.0000 O   0  0
   13.3333  -12.9458    0.0000 O   0  0
    5.2974  -10.6899    0.0000 C   0  0
    4.6139   -9.4984    0.0000 C   0  0
    4.6222  -13.2446    0.0000 O   0  0
   14.0183  -10.1718    0.0000 O   0  0
    4.6139  -10.2869    0.0000 C   0  0  1  0  0  0
    5.9833  -11.6745    0.0000 C   0  0
    5.3001  -11.4899    0.0000 O   0  0
    4.5563  -11.0770    0.0000 O   0  0
    3.9206   -9.0978    0.0000 O   0  0
    3.5484  -11.3226    0.0000 O   0  0
    3.8316   -9.9446    0.0000 O   0  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  2  0
 17 25  1  0
 17 26  2  0
 18 27  1  0
 18 28  2  0
 20 29  1  0
 21 30  1  0
 21 63  2  0
 23 31  2  0
 24 32  1  0
 25 33  2  0
 25 34  1  0
 27 35  2  0
 28 36  1  0
 29 37  1  0
 29 38  2  0
 30 39  2  0
 63 40  1  0
 31 41  1  0
 31 42  1  0
 32 43  1  0
 33 44  1  0
 34 45  2  0
 35 46  1  0
 35 47  1  0
 36 48  1  0
 37 49  1  0
 37 50  2  0
 39 51  1  0
 39 52  1  0
 41 53  1  0
 44 54  2  0
 44 55  1  0
 45 56  1  0
 46 57  1  0
 49 58  1  0
 50 59  1  0
 51 60  1  0
 54 61  1  0
 58 62  1  0
  7 10  1  0
 32 41  2  0
 36 46  2  0
 40 51  2  0
 45 54  1  0
 59 62  1  0
 49 63  1  6
  1  2  1  0
 58 64  1  0
  1  3  1  0
 58 65  1  0
 40 67  1  0
  1  4  1  1
 59 66  2  0
  2  5  1  0
 62 67  1  6
  2  6  1  6
 62 68  1  1
M  END
> <Source_Id>
C10232

> <Synonyms>
Isoterchebin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoterchebin

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)C4=CC(=O)[C@@]5(O)Oc6c(O)c(O)cc(C(=O)O[C@H]3[C@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@H]2OC(=O)c8cc(O)c(O)c(O)c8)c6[C@@H]4C5(O)O

> <MMDid>
7227

> <Molecular_Formula>
C41H30O27

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.097455

$$$$

  SciTegic01210910582D

 54 61  0  0  1  0            999 V2000
    6.6603   -6.1586    0.0000 C   0  0
    6.6569   -6.9828    0.0000 C   0  0
    5.9466   -5.7483    0.0000 C   0  0
    7.3776   -5.7414    0.0000 O   0  0
    7.3741   -7.4000    0.0000 C   0  0  1  0  0  0
    5.9431   -7.3966    0.0000 C   0  0
    5.9500   -4.9241    0.0000 C   0  0  2  0  0  0
    5.2293   -6.1552    0.0000 C   0  0
    8.0948   -6.1552    0.0000 C   0  0  1  0  0  0
    8.0948   -6.9828    0.0000 C   0  0  2  0  0  0
    5.2259   -6.9793    0.0000 C   0  0
    5.2397   -4.5069    0.0000 C   0  0
    4.5155   -5.7414    0.0000 O   0  0
    8.8121   -7.4034    0.0000 O   0  0
    4.5224   -4.9172    0.0000 C   0  0
    3.8086   -4.4931    0.0000 O   0  0
    6.6669   -4.5157    0.0000 C   0  0
    6.6776   -3.6862    0.0000 C   0  0
    7.3879   -4.9345    0.0000 C   0  0
    7.3983   -3.2759    0.0000 C   0  0
    8.1086   -4.5241    0.0000 C   0  0
    8.1121   -3.6931    0.0000 C   0  0
    7.4017   -2.4517    0.0000 O   0  0
    8.8362   -3.2862    0.0000 O   0  0
    8.8092   -5.7426    0.0000 C   0  0
    9.5293   -6.1586    0.0000 C   0  0
    8.8121   -4.9172    0.0000 C   0  0
   10.2431   -5.7483    0.0000 C   0  0
    9.5328   -4.5000    0.0000 C   0  0
   10.2466   -4.9172    0.0000 C   0  0
   10.9638   -6.1586    0.0000 O   0  0
   10.9638   -4.5034    0.0000 O   0  0
    7.3732   -8.2250    0.0000 C   0  0
    8.0914   -8.6414    0.0000 C   0  0
    6.6534   -8.6414    0.0000 C   0  0
    8.0879   -9.4690    0.0000 C   0  0
    8.8121   -8.2310    0.0000 O   0  0
    6.6534   -9.4690    0.0000 C   0  0
    8.8052   -9.8897    0.0000 C   0  0
    7.3741   -9.8862    0.0000 C   0  0
    9.5259   -8.6483    0.0000 C   0  0  1  0  0  0
    9.5224   -9.4759    0.0000 C   0  0  1  0  0  0
    7.3776  -10.7172    0.0000 O   0  0
   10.2362   -9.8966    0.0000 O   0  0
   10.2424   -8.2392    0.0000 C   0  0
   10.9569   -8.6552    0.0000 C   0  0
   10.2466   -7.4103    0.0000 C   0  0
   11.6776   -8.2448    0.0000 C   0  0
   10.9638   -6.9966    0.0000 C   0  0
   11.6810   -7.4172    0.0000 C   0  0
   12.3948   -8.6621    0.0000 O   0  0
   12.4017   -7.0034    0.0000 O   0  0
    5.9388   -8.2292    0.0000 O   0  0
    5.2250   -7.8042    0.0000 O   0  0
  9 25  1  6
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  6
 12 15  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 28 31  1  0
 30 32  1  0
 29 30  1  0
 15 16  2  0
  5 33  1  1
  8 11  1  0
  9 10  1  0
 13 15  1  0
  7 17  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
 33 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 36 40  1  0
 37 41  1  0
 39 42  1  0
 40 43  1  0
 42 44  1  1
 38 40  2  0
 41 42  1  0
 17 18  1  0
 41 45  1  6
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 21 22  2  0
 45 46  2  0
 45 47  1  0
 46 48  1  0
 47 49  2  0
 48 50  2  0
 48 51  1  0
 50 52  1  0
 49 50  1  0
 35 53  1  0
  4  9  1  0
  6 54  1  0
M  END
> <Source_Id>
C10233

> <Synonyms>
Kandelin A-1
 Cinchonain-1a-(4beta->8)-catechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kandelin A-1

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc5OC(=O)C[C@H](c6ccc(O)c(O)c6)c45)c7ccc(O)c(O)c7)c2O[C@@H]1c8ccc(O)c(O)c8

> <MMDid>
7228

> <Molecular_Formula>
C39H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
740.174125

$$$$

  SciTegic01210910582D

 39 45  0  0  1  0            999 V2000
   10.5259   -5.1480    0.0000 C   0  0  2  0  0  0
   10.5259   -5.9763    0.0000 C   0  0
   11.2473   -5.5617    0.0000 O   0  0
   11.2439   -4.7266    0.0000 C   0  0
    9.8086   -4.7301    0.0000 O   0  0
    9.8121   -6.3935    0.0000 C   0  0  1  0  0  0
   11.2473   -6.3901    0.0000 C   0  0
   11.9652   -5.1376    0.0000 C   0  0
   11.2370   -3.8948    0.0000 C   0  0
    9.0906   -5.1514    0.0000 C   0  0
   10.5293   -6.8046    0.0000 C   0  0
    9.0906   -5.9797    0.0000 C   0  0
   11.9618   -6.8081    0.0000 C   0  0
   12.6797   -4.7163    0.0000 C   0  0
   11.9549   -3.4810    0.0000 C   0  0
    8.3727   -4.7335    0.0000 C   0  0
   10.5293   -7.6329    0.0000 C   0  0
    8.3727   -6.3935    0.0000 C   0  0
   11.9618   -7.6329    0.0000 C   0  0
   12.6763   -3.8879    0.0000 C   0  0
    7.6547   -5.1514    0.0000 C   0  0
   11.2439   -8.0432    0.0000 C   0  0
    9.8155   -8.0432    0.0000 O   0  0
    7.6547   -5.9797    0.0000 C   0  0
    8.3727   -7.2219    0.0000 O   0  0
   12.6797   -8.0467    0.0000 O   0  0
   13.3943   -3.4707    0.0000 O   0  0
    6.9367   -4.7335    0.0000 O   0  0
   11.2473   -8.8750    0.0000 C   0  0
    9.8155   -8.8716    0.0000 C   0  0  1  0  0  0
   10.5293   -9.2895    0.0000 C   0  0  2  0  0  0
   10.5259  -10.1178    0.0000 O   0  0
    9.0975   -9.2895    0.0000 C   0  0
    9.0975  -10.1178    0.0000 C   0  0
    8.3796   -8.8716    0.0000 C   0  0
    8.3796  -10.5281    0.0000 C   0  0
    7.6582   -9.2895    0.0000 C   0  0
    7.6582  -10.1178    0.0000 C   0  0
    6.9402  -10.5316    0.0000 O   0  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 23 30  1  0
 29 31  1  0
 31 32  1  1
  7 11  2  0
 10 12  2  0
 15 20  1  0
 19 22  1  0
 21 24  1  0
 30 31  1  0
 30 33  1  1
  1  2  1  1
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  1
  3  7  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 38 39  1  0
 37 38  1  0
M  END
> <Source_Id>
C10234

> <Synonyms>
Mahuannin D
 ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mahuannin D

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)cc7

> <MMDid>
7229

> <Molecular_Formula>
C30H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.142035

$$$$

  SciTegic01210910582D

 80 89  0  0  1  0            999 V2000
    5.5862   -6.8237    0.0000 O   0  0
    4.8049   -6.8237    0.0000 C   0  0
    5.3279   -5.3741    0.0000 C   0  0  2  0  0  0
    5.9665   -4.9988    0.0000 C   0  0  2  0  0  0
    4.6921   -4.9988    0.0000 C   0  0  1  0  0  0
    5.9665   -4.2588    0.0000 C   0  0  1  0  0  0
    6.6098   -5.3998    0.0000 O   0  0
    4.6921   -4.2588    0.0000 C   0  0  2  0  0  0
    5.3249   -6.1413    0.0000 O   0  0
    5.3279   -3.8989    0.0000 O   0  0
    6.6133   -3.8989    0.0000 O   0  0
    6.6098   -6.1430    0.0000 C   0  0
    4.0590   -3.8989    0.0000 C   0  0
    3.6831   -6.7710    0.0000 C   0  0
    7.2531   -3.5357    0.0000 C   0  0
    7.2455   -6.5106    0.0000 C   0  0
    5.9699   -6.5106    0.0000 O   0  0
    3.4922   -4.3776    0.0000 O   0  0
    2.8724   -6.7886    0.0000 C   0  0
    3.8484   -7.3564    0.0000 O   0  0
    7.8890   -3.9024    0.0000 C   0  0
    7.2566   -2.7999    0.0000 O   0  0
    7.8856   -6.1430    0.0000 C   0  0
    2.8607   -3.9976    0.0000 C   0  0
    2.8724   -7.5346    0.0000 C   0  0
    2.2333   -6.4210    0.0000 C   0  0
    7.8890   -4.6486    0.0000 C   0  0
    8.5350   -3.5391    0.0000 C   0  0
    8.5316   -6.5106    0.0000 C   0  0
    2.2208   -4.3776    0.0000 C   0  0
    2.8607   -3.2625    0.0000 O   0  0
    2.2333   -7.9175    0.0000 C   0  0
    1.5829   -6.7886    0.0000 C   0  0
    8.5350   -5.0189    0.0000 C   0  0
    9.1708   -3.9024    0.0000 C   0  0
    8.5316   -7.2569    0.0000 C   0  0
    9.1674   -6.1396    0.0000 O   0  0
    2.2208   -5.1161    0.0000 C   0  0
    1.5807   -3.9976    0.0000 C   0  0
    1.5829   -7.5346    0.0000 C   0  0
    2.2367   -8.6524    0.0000 O   0  0
    0.9430   -6.4210    0.0000 O   0  0
    9.1570   -4.6203    0.0000 C   0  0
    8.5350   -5.7587    0.0000 O   0  0
    9.8108   -3.5391    0.0000 O   0  0
    9.1708   -7.6208    0.0000 O   0  0
    1.5807   -5.4982    0.0000 C   0  0
    0.9347   -4.3776    0.0000 C   0  0
    0.9430   -7.9030    0.0000 O   0  0
    9.8142   -5.0051    0.0000 O   0  0
    0.9347   -5.1161    0.0000 C   0  0
    1.5599   -6.1171    0.0000 O   0  0
    0.3031   -3.9942    0.0000 O   0  0
    0.2997   -5.4878    0.0000 O   0  0
    7.8856   -7.6311    0.0000 C   0  0
    4.0210   -5.3781    0.0000 O   0  0
    4.8078   -7.5969    0.0000 C   0  0
    4.1359   -7.9903    0.0000 C   0  0
    4.1388   -8.7676    0.0000 C   0  0
    4.8126   -9.1475    0.0000 C   0  0  1  0  0  0
    5.4876   -8.7626    0.0000 C   0  0
    5.4847   -7.9853    0.0000 C   0  0  2  0  0  0
    7.2512   -7.2565    0.0000 C   0  0
    6.1369   -8.0934    0.0000 O   0  0
    6.4149   -8.7727    0.0000 O   0  0
    7.8864   -9.5642    0.0000 O   0  0
    4.8223   -9.9651    0.0000 O   0  0
    3.4551   -9.1577    0.0000 O   0  0
    0.3126   -3.2565    0.0000 C   0  0
    0.9518   -2.8950    0.0000 C   0  0
    0.9613   -2.1572    0.0000 C   0  0
    0.3297   -1.7738    0.0000 C   0  0
   -0.3157   -2.1407    0.0000 C   0  0
   -0.3252   -2.8785    0.0000 C   0  0
    0.3392   -1.0403    0.0000 O   0  0
   -0.9742   -3.2421    0.0000 C   0  0
    1.5898   -3.2731    0.0000 O   0  0
    1.6108   -1.7904    0.0000 O   0  0
   -1.6105   -2.8637    0.0000 O   0  0
   -0.9828   -3.9797    0.0000 O   0  0
 29 37  1  0
 30 38  1  0
 30 39  2  0
 32 40  1  0
 32 41  1  0
 33 42  1  0
 34 43  2  0
 34 44  1  0
 35 45  1  0
 36 46  1  0
 38 47  2  0
 39 48  1  0
 40 49  1  0
 43 50  1  0
 47 51  1  0
 47 52  1  0
 48 53  1  0
 51 54  1  0
  8 10  1  0
 29 36  2  0
 33 40  2  0
 35 43  1  0
 48 51  2  0
 38 26  1  0
  1  2  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 55 63  2  0
  5  8  1  0
  6 10  1  0
  5 56  1  6
 56  2  1  0
  3  9  1  1
  6 11  1  1
  7 12  1  0
  2 57  1  0
  8 13  1  1
  9 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 15 21  1  0
 62 63  1  1
 15 22  2  0
 61 64  1  0
 16 63  1  0
 61 65  1  0
 55 66  1  0
 16 23  2  0
 60 66  1  1
 18 24  1  0
 60 67  1  6
 19 25  1  0
 59 68  2  0
 53 69  1  0
 19 26  2  0
 21 27  2  0
 21 28  1  0
 23 29  1  0
 24 30  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 24 31  2  0
 72 75  1  0
 25 32  2  0
 74 76  1  0
 26 33  1  0
 70 77  1  0
 27 34  1  0
 71 78  1  0
 28 35  2  0
 76 79  1  0
 55 36  1  0
 76 80  2  0
M  END
> <Source_Id>
C10235

> <Synonyms>
Mallotusinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mallotusinic acid

> <Canonical_Smiles>
OC(=O)c1cc(O)c(O)c(O)c1Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]6OC(=O)c7cc(O)c(O)c8O[C@@]9(O)C(=O)C=C([C@@H](c78)C9(O)O)C(=O)O[C@H]4[C@@H]6OC(=O)c%10cc(O)c(O)c(O)c%10c3c(O)c2O

> <MMDid>
7230

> <Molecular_Formula>
C48H32O32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
32

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1120.08768

$$$$

  SciTegic01210910582D

 56 62  0  0  1  0            999 V2000
    9.8445   -9.2698    0.0000 C   0  0  2  0  0  0
   10.5331   -8.8697    0.0000 C   0  0  2  0  0  0
    9.1713   -8.8697    0.0000 C   0  0  1  0  0  0
    9.8411  -10.0091    0.0000 O   0  0
   10.5331   -8.0880    0.0000 C   0  0  3  0  0  0
   11.2139   -9.2997    0.0000 O   0  0
    9.1713   -8.0880    0.0000 C   0  0  2  0  0  0
    7.9082   -9.5122    0.0000 O   0  0
    9.2727  -10.4299    0.0000 C   0  0
    9.8445   -7.6990    0.0000 O   0  0
   11.2139  -10.0890    0.0000 C   0  0
    8.5007   -7.6990    0.0000 C   0  0
    7.9082  -10.3835    0.0000 C   0  0
    9.2513  -11.1770    0.0000 C   0  0
    8.6161  -10.0534    0.0000 O   0  0
   11.8914  -10.4815    0.0000 C   0  0
   10.5365  -10.4815    0.0000 O   0  0
    7.8964   -8.1984    0.0000 O   0  0
    7.2307  -10.7760    0.0000 C   0  0
    8.5650  -10.7940    0.0000 O   0  0
    8.5780  -11.5833    0.0000 C   0  0
    9.9390  -11.5557    0.0000 C   0  0
   11.8914  -11.2735    0.0000 C   0  0
   12.5688  -10.0890    0.0000 C   0  0
    7.2190   -7.8059    0.0000 C   0  0
    7.2307  -11.5721    0.0000 C   0  0
    6.5499  -10.3835    0.0000 C   0  0
    8.5849  -12.3719    0.0000 C   0  0
    9.9563  -12.3477    0.0000 C   0  0
   12.5688  -11.6728    0.0000 C   0  0
   13.2566  -10.4815    0.0000 C   0  0
    6.5374   -8.1984    0.0000 C   0  0
    7.2190   -7.0208    0.0000 O   0  0
    6.5499  -11.9716    0.0000 C   0  0
    5.8621  -10.7760    0.0000 C   0  0
    9.2796  -12.7540    0.0000 C   0  0
    7.9068  -12.7747    0.0000 O   0  0
   10.6448  -12.7223    0.0000 O   0  0
   13.2566  -11.2735    0.0000 C   0  0
   12.5688  -12.4545    0.0000 O   0  0
   13.9382  -10.0856    0.0000 O   0  0
    6.5374   -8.9911    0.0000 C   0  0
    5.8641   -7.8059    0.0000 C   0  0
    5.8621  -11.5721    0.0000 C   0  0
    6.5533  -12.7566    0.0000 O   0  0
    5.1846  -10.3835    0.0000 O   0  0
    9.2616  -13.6640    0.0000 O   0  0
   13.9416  -11.6625    0.0000 O   0  0
    5.8641   -9.3940    0.0000 C   0  0
    5.1763   -8.1984    0.0000 C   0  0
    5.1846  -11.9612    0.0000 O   0  0
    5.1763   -8.9911    0.0000 C   0  0
    5.8641  -10.1797    0.0000 O   0  0
    4.4947   -7.8025    0.0000 O   0  0
    4.4913   -9.3836    0.0000 O   0  0
   11.2377   -7.6771    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  8 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  2  0
 18 25  1  0
 19 26  1  0
 19 27  2  0
 21 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  0
 25 32  1  0
 25 33  2  0
 26 34  2  0
 27 35  1  0
 28 36  1  0
 28 37  1  0
 29 38  1  0
 30 39  1  0
 30 40  1  0
 31 41  1  0
 32 42  1  0
 32 43  2  0
 34 44  1  0
 34 45  1  0
 35 46  1  0
 36 47  1  0
 39 48  1  0
 42 49  2  0
 43 50  1  0
 44 51  1  0
 49 52  1  0
 49 53  1  0
 50 54  1  0
 52 55  1  0
  7 10  1  0
 29 36  2  0
 31 39  2  0
 35 44  2  0
 50 52  2  0
 42 27  1  0
 22 23  1  0
  5 56  1  4
M  END
> <Source_Id>
C10236

> <Synonyms>
Pedunculagin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pedunculagin

> <Canonical_Smiles>
OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C@H]2[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O[C@@H]15

> <MMDid>
7231

> <Molecular_Formula>
C34H24O22

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.07593

$$$$

  SciTegic01210910582D

 42 48  0  0  1  0            999 V2000
   10.5362   -5.1555    0.0000 C   0  0  2  0  0  0
   10.5328   -5.9831    0.0000 C   0  0  1  0  0  0
   11.2569   -4.7417    0.0000 C   0  0
   11.2500   -5.5658    0.0000 O   0  0
    9.8259   -4.7348    0.0000 O   0  0
    9.8190   -6.3934    0.0000 C   0  0  1  0  0  0
    9.8121   -5.5658    0.0000 O   0  0
   11.9707   -5.1624    0.0000 C   0  0
   11.2603   -3.9141    0.0000 C   0  0
   11.2466   -6.3934    0.0000 C   0  0
    9.1052   -5.1486    0.0000 C   0  0
   10.5259   -6.8072    0.0000 C   0  0
    9.1017   -5.9762    0.0000 C   0  0
   12.6914   -4.7486    0.0000 C   0  0
   11.9776   -3.5038    0.0000 C   0  0
   11.9638   -6.8141    0.0000 C   0  0
    8.3879   -4.7314    0.0000 C   0  0
   10.5259   -7.6348    0.0000 C   0  0
    8.3879   -6.3900    0.0000 C   0  0
   12.6948   -3.9210    0.0000 C   0  0
   13.4086   -5.1693    0.0000 O   0  0
   11.9569   -7.6451    0.0000 C   0  0
    7.6672   -5.1486    0.0000 C   0  0
   11.2362   -8.0520    0.0000 C   0  0
    9.8121   -8.0383    0.0000 O   0  0
    7.6672   -5.9762    0.0000 C   0  0
    8.3914   -7.2176    0.0000 O   0  0
   13.4155   -3.5107    0.0000 O   0  0
   12.6741   -8.0589    0.0000 O   0  0
    6.9500   -4.7314    0.0000 O   0  0
   11.2293   -8.8762    0.0000 C   0  0
    9.8017   -8.8624    0.0000 C   0  0  1  0  0  0
   10.5086   -9.2831    0.0000 C   0  0  2  0  0  0
   10.5017  -10.1141    0.0000 O   0  0
    9.0810   -9.2727    0.0000 C   0  0
    8.3672   -8.8486    0.0000 C   0  0
    9.0741  -10.1003    0.0000 C   0  0
    7.6465   -9.2555    0.0000 C   0  0
    8.3500  -10.5038    0.0000 C   0  0
    7.6362  -10.0865    0.0000 C   0  0
    6.9328   -8.8314    0.0000 O   0  0
    6.9121  -10.4900    0.0000 O   0  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  1
  6 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 16 22  2  0
 17 23  2  0
 18 24  2  0
 18 25  1  0
 19 26  2  0
 19 27  1  0
 20 28  1  0
 22 29  1  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 31 33  1  0
 33 34  1  1
 10 12  2  0
 11 13  2  0
 15 20  1  0
 22 24  1  0
 23 26  1  0
 32 33  1  0
 32 35  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
 35 36  1  0
 35 37  2  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 38 41  1  0
 40 42  1  0
 39 40  2  0
M  END
> <Source_Id>
C10237

> <Synonyms>
Proanthocyanidin A2
 Epicatechin-(2beta->7,4beta->8)-epicatechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proanthocyanidin A2

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)c(O)c6)c7ccc(O)c(O)c7

> <MMDid>
7232

> <Molecular_Formula>
C30H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.12678

$$$$

  SciTegic01210910582D

 42 47  0  0  1  0            999 V2000
    6.6000   -6.7725    0.0000 C   0  0  2  0  0  0
    5.8897   -6.3518    0.0000 C   0  0
    7.3207   -6.3656    0.0000 C   0  0  1  0  0  0
    5.8965   -5.5277    0.0000 C   0  0
    5.1690   -6.7656    0.0000 C   0  0
    7.3276   -5.5415    0.0000 C   0  0  2  0  0  0
    8.0310   -6.7898    0.0000 O   0  0
    6.6172   -5.1243    0.0000 O   0  0
    5.1828   -5.1070    0.0000 C   0  0
    4.4517   -6.3449    0.0000 C   0  0
    4.4586   -5.5139    0.0000 C   0  0
    3.7448   -5.0967    0.0000 O   0  0
    8.0453   -5.1347    0.0000 C   0  0
    8.7552   -5.5553    0.0000 C   0  0
    8.0483   -4.3070    0.0000 C   0  0
    9.4793   -5.1484    0.0000 C   0  0
    8.7724   -3.8967    0.0000 C   0  0
    9.4862   -4.3208    0.0000 C   0  0
   10.1931   -5.5691    0.0000 O   0  0
   10.2103   -3.9105    0.0000 O   0  0
    6.6034   -7.6070    0.0000 C   0  0
    7.3172   -8.0139    0.0000 C   0  0
    5.8793   -8.0139    0.0000 C   0  0
    7.3138   -8.8449    0.0000 C   0  0
    8.0345   -7.6070    0.0000 O   0  0
    5.8793   -8.8449    0.0000 C   0  0
    8.0276   -9.2622    0.0000 C   0  0
    6.6000   -9.2622    0.0000 C   0  0
    8.7517   -8.0208    0.0000 C   0  0  1  0  0  0
    8.7483   -8.8518    0.0000 C   0  0  2  0  0  0
    6.6034  -10.0898    0.0000 O   0  0
    9.4621   -9.2691    0.0000 O   0  0
    9.4690   -7.6139    0.0000 C   0  0
   10.1862   -8.0277    0.0000 C   0  0
    9.4724   -6.7829    0.0000 C   0  0
   10.9069   -7.6208    0.0000 C   0  0
   10.1931   -6.3725    0.0000 C   0  0
   10.9103   -6.7898    0.0000 C   0  0
   11.6241   -8.0346    0.0000 O   0  0
   11.6310   -6.3760    0.0000 O   0  0
    5.1672   -7.5972    0.0000 O   0  0
    4.4500   -7.1708    0.0000 O   0  0
 18 20  1  0
 17 18  1  0
  4  9  1  0
  1 21  1  6
  5 10  2  0
  9 11  2  0
 11 12  1  0
  6  8  1  0
 10 11  1  0
  6 13  1  6
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 27 30  1  0
 28 31  1  0
 30 32  1  6
 26 28  2  0
 29 30  1  0
  3  6  1  0
 29 33  1  6
  3  7  1  1
  4  8  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 36 39  1  0
 38 40  1  0
 37 38  1  0
 23 41  1  0
 16 19  1  0
  5 42  1  0
M  END
> <Source_Id>
C10238

> <Synonyms>
Procyanidin B4
 Catechin-(4alpha->8)-epicatechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Procyanidin B4

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@@H]1c6ccc(O)c(O)c6

> <MMDid>
7233

> <Molecular_Formula>
C30H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.14243

$$$$

  SciTegic01210910582D

 63 71  0  0  1  0            999 V2000
    9.0819   -8.4385    0.0000 C   0  0  2  0  0  0
    9.0784   -9.2695    0.0000 C   0  0
    8.3647   -8.0178    0.0000 C   0  0  1  0  0  0
    8.3578   -9.6764    0.0000 C   0  0
    9.7922   -9.6764    0.0000 C   0  0
    7.6440   -8.4281    0.0000 C   0  0  2  0  0  0
    8.3715   -7.1867    0.0000 O   0  0
    7.6371   -9.2592    0.0000 O   0  0
    8.3578  -10.5074    0.0000 C   0  0
    9.7922  -10.5074    0.0000 C   0  0
    9.0750  -10.9247    0.0000 C   0  0
    9.0784  -11.7523    0.0000 O   0  0
    6.9267   -8.0109    0.0000 C   0  0
    6.9336   -7.1799    0.0000 C   0  0
    6.2060   -8.4212    0.0000 C   0  0
    6.2164   -6.7661    0.0000 C   0  0
    5.4922   -8.0005    0.0000 C   0  0
    5.4957   -7.1730    0.0000 C   0  0
    6.2233   -5.9350    0.0000 O   0  0
    4.7681   -8.4143    0.0000 O   0  0
    4.7784   -6.7557    0.0000 O   0  0
    9.7987   -8.0300    0.0000 C   0  0
   10.5233   -5.9626    0.0000 C   0  0  2  0  0  0
    9.8129   -5.5419    0.0000 C   0  0
   11.2474   -5.5488    0.0000 C   0  0  1  0  0  0
    9.8198   -4.7143    0.0000 C   0  0
    9.0922   -5.9488    0.0000 C   0  0
   11.2509   -4.7212    0.0000 C   0  0  2  0  0  0
   11.9612   -5.9730    0.0000 O   0  0
   10.5336   -4.3040    0.0000 O   0  0
    9.1095   -4.2971    0.0000 C   0  0
    8.3784   -5.5281    0.0000 C   0  0
    8.3888   -4.7005    0.0000 C   0  0
    7.6750   -4.2798    0.0000 O   0  0
   11.9669   -4.3114    0.0000 C   0  0
   12.6853   -4.7316    0.0000 C   0  0
   11.9716   -3.4867    0.0000 C   0  0
   13.4060   -4.3247    0.0000 C   0  0
   12.6957   -3.0730    0.0000 C   0  0
   13.4095   -3.4936    0.0000 C   0  0
   14.1198   -4.7419    0.0000 O   0  0
   12.6991   -2.2462    0.0000 O   0  0
   14.1302   -3.0833    0.0000 O   0  0
   10.5233   -6.7902    0.0000 C   0  0
   11.2405   -7.2074    0.0000 C   0  0
    9.8060   -7.1971    0.0000 C   0  0
   11.2302   -8.0316    0.0000 C   0  0
   11.9578   -6.8040    0.0000 O   0  0
    9.0888   -6.7799    0.0000 O   0  0
   10.5129   -8.4488    0.0000 C   0  0
   11.9405   -8.4523    0.0000 C   0  0
   12.6681   -7.2212    0.0000 C   0  0  1  0  0  0
   10.5095   -9.2764    0.0000 O   0  0
   12.6612   -8.0454    0.0000 C   0  0  1  0  0  0
   13.3750   -8.4695    0.0000 O   0  0
   13.3858   -6.8144    0.0000 C   0  0
   14.1026   -7.2350    0.0000 C   0  0
   13.3957   -5.9867    0.0000 C   0  0
   14.8233   -6.8281    0.0000 C   0  0
   14.1164   -5.5764    0.0000 C   0  0
   14.8336   -6.0005    0.0000 C   0  0
   15.5371   -7.2488    0.0000 O   0  0
   15.5543   -5.5902    0.0000 O   0  0
 25 28  1  0
 25 29  1  1
 26 30  1  0
 26 31  1  0
 27 32  2  0
 31 33  2  0
 33 34  1  0
 28 30  1  0
 32 33  1  0
  4  8  1  0
 28 35  1  6
  4  9  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 39 40  1  0
 18 21  1  0
 23 44  1  6
 17 18  1  0
  5 10  2  0
  1 22  1  6
  9 11  2  0
 11 12  1  0
  6  8  1  0
 10 11  1  0
  6 13  1  6
  1  2  1  0
  1  3  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 45 48  1  0
 46 22  1  0
 46 49  1  0
 47 50  1  0
 47 51  1  0
 48 52  1  0
 50 53  1  0
 51 54  1  0
 54 55  1  1
 22 50  2  0
 52 54  1  0
  2  4  2  0
 52 56  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  1
 23 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 56 57  2  0
 56 58  1  0
 57 59  1  0
 58 60  2  0
 59 61  2  0
 59 62  1  0
 61 63  1  0
 60 61  1  0
M  END
> <Source_Id>
C10239

> <Synonyms>
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol

> <Canonical_Smiles>
O[C@H]1Cc2c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c5cc(O)c(O)c(O)c5)c(O)c([C@H]6[C@H](O)[C@H](Oc7cc(O)ccc67)c8cc(O)c(O)c(O)c8)c2O[C@@H]1c9ccc(O)c(O)c9

> <MMDid>
7234

> <Molecular_Formula>
C45H38O18

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.20582

$$$$

  SciTegic01210910582D

134147  0  0  1  0            999 V2000
    3.3696   -4.3447    0.0000 C   0  0  2  0  0  0
    4.0538   -3.9447    0.0000 C   0  0  2  0  0  0
    2.6963   -3.9447    0.0000 C   0  0  1  0  0  0
    3.3662   -5.0841    0.0000 O   0  0
    4.0538   -3.1630    0.0000 C   0  0  1  0  0  0
    4.7390   -4.3705    0.0000 O   0  0
    2.6963   -3.1630    0.0000 C   0  0  2  0  0  0
    1.4331   -4.5872    0.0000 O   0  0
    2.7977   -5.5091    0.0000 C   0  0
    3.3696   -2.7740    0.0000 O   0  0
    4.7390   -5.1640    0.0000 C   0  0
    2.0257   -2.7740    0.0000 C   0  0
    1.4331   -5.4627    0.0000 C   0  0
    2.7763   -6.2519    0.0000 C   0  0
    2.1453   -5.1284    0.0000 O   0  0
    5.4164   -5.5565    0.0000 C   0  0
    4.0572   -5.5565    0.0000 O   0  0
    1.4213   -3.2734    0.0000 O   0  0
    0.7516   -5.8552    0.0000 C   0  0
    2.0900   -5.8691    0.0000 O   0  0
    2.1030   -6.6583    0.0000 C   0  0
    3.4682   -6.6307    0.0000 C   0  0
    5.4164   -6.3526    0.0000 C   0  0
    6.0938   -5.1640    0.0000 C   0  0
    0.7399   -2.8810    0.0000 C   0  0
    0.7516   -6.6471    0.0000 C   0  0
    0.0748   -5.4627    0.0000 C   0  0
    2.1099   -7.4469    0.0000 C   0  0
    3.4855   -7.4227    0.0000 C   0  0
    6.0938   -6.7477    0.0000 C   0  0
    6.7858   -5.5565    0.0000 C   0  0
    0.0623   -3.2734    0.0000 C   0  0
    0.7399   -2.0958    0.0000 O   0  0
    0.0748   -7.0466    0.0000 C   0  0
   -0.6129   -5.8552    0.0000 C   0  0
    2.8046   -7.8332    0.0000 C   0  0
    1.4317   -7.8539    0.0000 O   0  0
    4.1656   -7.8015    0.0000 O   0  0
    6.7858   -6.3526    0.0000 C   0  0
    6.0938   -7.5337    0.0000 O   0  0
    7.4632   -5.1606    0.0000 O   0  0
    0.0623   -4.0661    0.0000 C   0  0
   -0.6109   -2.8810    0.0000 C   0  0
   -0.6129   -6.6471    0.0000 C   0  0
    0.0824   -7.8358    0.0000 O   0  0
   -1.2945   -5.4627    0.0000 O   0  0
    2.7866   -8.7431    0.0000 O   0  0
    7.4666   -6.7374    0.0000 O   0  0
   -0.6109   -4.4732    0.0000 C   0  0
   -1.3028   -3.2734    0.0000 C   0  0
   -1.2945   -7.0362    0.0000 O   0  0
   -1.3028   -4.0661    0.0000 C   0  0
   -0.6109   -5.2547    0.0000 O   0  0
   -1.9803   -2.8776    0.0000 O   0  0
   -1.9837   -4.4628    0.0000 O   0  0
    4.7627   -2.7521    0.0000 O   0  0
    5.4745   -3.1578    0.0000 C   0  0
    6.1791   -2.7469    0.0000 C   0  0
    5.4776   -3.9744    0.0000 O   0  0
    6.8836   -3.1559    0.0000 C   0  0
    7.5924   -2.7451    0.0000 C   0  0
    7.5893   -1.9283    0.0000 C   0  0
    6.8775   -1.5184    0.0000 C   0  0
    6.1770   -1.9335    0.0000 C   0  0
    6.8745   -0.7018    0.0000 O   0  0
    8.2940   -1.5132    0.0000 O   0  0
    8.3001   -3.1507    0.0000 O   0  0
   13.3487   -5.8865    0.0000 C   0  0  2  0  0  0
   14.0664   -5.4697    0.0000 C   0  0  2  0  0  0
   12.6504   -5.4697    0.0000 C   0  0  1  0  0  0
   13.3453   -6.6508    0.0000 O   0  0
   14.0664   -4.6547    0.0000 C   0  0  1  0  0  0
   14.7723   -5.9164    0.0000 O   0  0
   12.6504   -4.6547    0.0000 C   0  0  2  0  0  0
   11.3331   -6.1415    0.0000 O   0  0
   12.7560   -7.0966    0.0000 C   0  0
   13.3487   -4.2490    0.0000 O   0  0
   14.7758   -4.2490    0.0000 O   0  0
   14.7723   -6.7390    0.0000 C   0  0
   11.9508   -4.2490    0.0000 C   0  0
   11.3331   -7.0460    0.0000 C   0  0
   12.7304   -7.8729    0.0000 C   0  0
   12.0704   -6.7034    0.0000 O   0  0
   15.4864   -3.8400    0.0000 C   0  0
   15.4788   -7.1482    0.0000 C   0  0
   14.0698   -7.1482    0.0000 O   0  0
   11.3213   -4.7734    0.0000 O   0  0
   10.6223   -7.4510    0.0000 C   0  0
   12.0151   -7.4690    0.0000 O   0  0
   12.0281   -8.2916    0.0000 C   0  0
   13.4474   -8.2640    0.0000 C   0  0
   16.1889   -4.2525    0.0000 C   0  0
   15.4899   -3.0249    0.0000 O   0  0
   15.4788   -7.9735    0.0000 C   0  0
   16.1855   -6.7390    0.0000 C   0  0
   10.6106   -4.3601    0.0000 C   0  0
   10.6223   -8.2804    0.0000 C   0  0
    9.9207   -7.0460    0.0000 C   0  0
   12.0350   -9.1136    0.0000 C   0  0
   13.4647   -9.0894    0.0000 C   0  0
   16.1889   -5.0778    0.0000 C   0  0
   16.9101   -3.8434    0.0000 C   0  0
   16.1855   -8.3895    0.0000 C   0  0
   16.9067   -7.1482    0.0000 C   0  0
    9.9082   -4.7734    0.0000 C   0  0
   10.6106   -3.5417    0.0000 O   0  0
    9.9207   -8.7009    0.0000 C   0  0
    9.1996   -7.4510    0.0000 C   0  0
   12.7629   -9.5165    0.0000 C   0  0
   11.3317   -9.5372    0.0000 O   0  0
   14.1781   -9.4848    0.0000 O   0  0
   16.9101   -5.4939    0.0000 C   0  0
   17.6124   -4.2525    0.0000 C   0  0
   16.9067   -7.9735    0.0000 C   0  0
   16.1855   -9.2045    0.0000 O   0  0
   17.6090   -6.7356    0.0000 O   0  0
    9.9082   -5.5994    0.0000 C   0  0
    9.2016   -4.3601    0.0000 C   0  0
    9.1996   -8.2804    0.0000 C   0  0
    9.9241   -9.5191    0.0000 O   0  0
    8.4972   -7.0460    0.0000 O   0  0
   12.7449  -10.4640    0.0000 O   0  0
   17.5986   -5.0495    0.0000 C   0  0
   16.9101   -6.3130    0.0000 O   0  0
   18.3191   -3.8434    0.0000 O   0  0
   17.6124   -8.3792    0.0000 O   0  0
    9.2016   -6.0149    0.0000 C   0  0
    8.4889   -4.7734    0.0000 C   0  0
    8.4972   -8.6905    0.0000 O   0  0
   18.3225   -5.4801    0.0000 O   0  0
    8.4889   -5.5994    0.0000 C   0  0
    9.2016   -6.8297    0.0000 O   0  0
    7.7746   -6.0045    0.0000 O   0  0
    7.7622   -4.3519    0.0000 O   0  0
 23 30  2  0
 24 31  1  0
 25 32  1  0
 25 33  2  0
 26 34  2  0
 27 35  1  0
 28 36  1  0
 28 37  1  0
 29 38  1  0
 30 39  1  0
 30 40  1  0
 31 41  1  0
 32 42  1  0
 32 43  2  0
 34 44  1  0
 34 45  1  0
 35 46  1  0
 36 47  1  0
 39 48  1  0
 42 49  2  0
 43 50  1  0
 44 51  1  0
 49 52  1  0
 49 53  1  0
 50 54  1  0
 52 55  1  0
  7 10  1  0
 29 36  2  0
 31 39  2  0
 35 44  2  0
 50 52  2  0
 42 27  1  0
  5 56  1  1
 56 57  1  0
 57 58  1  0
 57 59  2  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 58  1  0
 63 65  1  0
 62 66  1  0
 61 67  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  8 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  2  0
 18 25  1  0
 19 26  1  0
 19 27  2  0
 21 28  2  0
 74 77  1  0
100109  2  0
104114  2  0
108119  2  0
113123  1  0
128131  2  0
117 98  1  0
 68 69  1  0
 68 70  1  0
 68 71  1  1
 69 72  1  0
 69 73  1  6
 70 74  1  0
 70 75  1  6
 71 76  1  0
 72 77  1  0
 72 78  1  1
 73 79  1  0
 74 80  1  1
 75 81  1  0
 76 82  1  0
 76 83  2  0
 78 84  1  0
 79 85  1  0
 79 86  2  0
 80 87  1  0
 81 88  1  0
 81 89  2  0
 82 90  1  0
 82 91  2  0
 84 92  1  0
 84 93  2  0
 85 94  1  0
 85 95  2  0
 87 96  1  0
 88 97  1  0
 88 98  2  0
 90 99  2  0
 91100  1  0
 92101  2  0
 92102  1  0
 94103  2  0
 95104  1  0
 96105  1  0
 96106  2  0
 97107  2  0
 98108  1  0
 99109  1  0
 99110  1  0
100111  1  0
101112  1  0
102113  2  0
103114  1  0
103115  1  0
104116  1  0
105117  1  0
105118  2  0
107119  1  0
107120  1  0
108121  1  0
109122  1  0
112123  2  0
112124  1  0
113125  1  0
114126  1  0
117127  2  0
118128  1  0
119129  1  0
123130  1  0
127131  1  0
127132  1  0
131133  1  0
 22 29  1  0
128134  1  0
 60134  1  0
M  END
> <Source_Id>
C10240

> <Synonyms>
Rugosin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rugosin D

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(Oc5c(O)c(O)c(O)cc5C(=O)O[C@@H]6O[C@@H]7COC(=O)c8cc(O)c(O)c(O)c8c9c(O)c(O)c(O)cc9C(=O)O[C@H]7[C@H](OC(=O)c%10cc(O)c(O)c(O)c%10)[C@H]6OC(=O)c%11cc(O)c(O)c
(O)c%11)c(O)c(O)c4c%12c(O)c(O)c(O)cc%12C(=O)O[C@H]3[C@H](OC(=O)c%13cc(O)c(O)c(O)c%13)[C@H]2OC(=O)c%14cc(O)c(O)c(O)c%14

> <MMDid>
7235

> <Molecular_Formula>
C82H58O52

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
52

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1874.18943

$$$$

  SciTegic01210910582D

 56 61  0  0  1  0            999 V2000
    5.0612  -11.0073    0.0000 C   0  0  2  0  0  0
    5.7623  -10.5989    0.0000 C   0  0  2  0  0  0
    4.3755  -10.5989    0.0000 C   0  0  1  0  0  0
    5.0578  -11.7633    0.0000 O   0  0
    5.7623   -9.8047    0.0000 C   0  0  3  0  0  0
    6.4597  -11.0414    0.0000 O   0  0
    4.3755   -9.8047    0.0000 C   0  0  2  0  0  0
    3.0832  -11.2580    0.0000 O   0  0
    4.4769  -12.1924    0.0000 C   0  0
    5.0612   -9.4073    0.0000 O   0  0
    6.4597  -11.8432    0.0000 C   0  0
    3.6882   -9.4073    0.0000 C   0  0
    3.0832  -12.1460    0.0000 C   0  0
    4.4555  -12.9562    0.0000 C   0  0
    3.8078  -11.8076    0.0000 O   0  0
    7.1497  -12.2440    0.0000 C   0  0
    5.7657  -12.2440    0.0000 O   0  0
    3.0714   -9.9151    0.0000 O   0  0
    2.3932  -12.5468    0.0000 C   0  0
    3.7567  -12.5648    0.0000 O   0  0
    3.7697  -13.3708    0.0000 C   0  0
    5.1557  -13.3432    0.0000 C   0  0
    7.1497  -13.0527    0.0000 C   0  0
    7.8396  -11.8432    0.0000 C   0  0
    2.3815   -9.5142    0.0000 C   0  0
    2.3932  -13.3596    0.0000 C   0  0
    1.6999  -12.1460    0.0000 C   0  0
    3.7766  -14.1761    0.0000 C   0  0
    5.1730  -14.1519    0.0000 C   0  0
    7.8396  -13.4603    0.0000 C   0  0
    8.5441  -12.2440    0.0000 C   0  0
    1.6874   -9.9151    0.0000 C   0  0
    2.3815   -8.7125    0.0000 O   0  0
    1.6999  -13.7674    0.0000 C   0  0
    0.9954  -12.5468    0.0000 C   0  0
    4.4838  -14.5665    0.0000 C   0  0
    3.0818  -14.5872    0.0000 O   0  0
    5.8781  -14.5306    0.0000 O   0  0
    8.5441  -13.0527    0.0000 C   0  0
    7.8396  -14.2587    0.0000 O   0  0
    9.2382  -11.8398    0.0000 O   0  0
    1.6874  -10.7244    0.0000 C   0  0
    0.9974   -9.5142    0.0000 C   0  0
    0.9954  -13.3596    0.0000 C   0  0
    1.7033  -14.5691    0.0000 O   0  0
    0.3054  -12.1460    0.0000 O   0  0
    4.4658  -15.4932    0.0000 O   0  0
    9.2416  -13.4500    0.0000 O   0  0
    0.9974  -11.1357    0.0000 C   0  0
    0.2971   -9.9151    0.0000 C   0  0
    0.3054  -13.7570    0.0000 O   0  0
    0.2971  -10.7244    0.0000 C   0  0
    0.9974  -11.9380    0.0000 O   0  0
   -0.4011   -9.5108    0.0000 O   0  0
   -0.4045  -11.1253    0.0000 O   0  0
    6.4835   -9.3813    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  8 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  2  0
 18 25  1  0
 19 26  1  0
 19 27  2  0
 21 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  0
 25 32  1  0
 25 33  2  0
 26 34  2  0
 27 35  1  0
 28 36  1  0
 28 37  1  0
 29 38  1  0
 30 39  1  0
 30 40  1  0
 31 41  1  0
 32 42  1  0
 32 43  2  0
 34 44  1  0
 34 45  1  0
 35 46  1  0
 36 47  1  0
 39 48  1  0
 42 49  2  0
 43 50  1  0
 44 51  1  0
 49 52  1  0
 49 53  1  0
 50 54  1  0
 52 55  1  0
  7 10  1  0
 29 36  2  0
 31 39  2  0
 35 44  2  0
 50 52  2  0
 42 27  1  0
  5 56  1  4
M  END
> <Source_Id>
C10241

> <Synonyms>
Tellimagrandin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tellimagrandin I

> <Canonical_Smiles>
OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C@H]2[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]1OC(=O)c6cc(O)c(O)c(O)c6

> <MMDid>
7236

> <Molecular_Formula>
C34H26O22

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.09158

$$$$

  SciTegic01210910582D

 44 51  0  0  0  0            999 V2000
    0.0172   -0.4207    0.0000 C   0  0
    0.0241    0.4069    0.0000 C   0  0
   -0.7069   -0.8276    0.0000 C   0  0
    0.7345   -0.8414    0.0000 C   0  0
    0.7483    0.8138    0.0000 C   0  0
   -0.6897    0.8310    0.0000 C   0  0
   -0.7138   -1.6621    0.0000 C   0  0
   -1.4172   -0.4069    0.0000 C   0  0
    0.7276   -1.6724    0.0000 C   0  0
    1.4552   -0.4345    0.0000 O   0  0
    0.7483    1.6414    0.0000 C   0  0
    1.4621    0.4000    0.0000 C   0  0
   -0.6793    1.6586    0.0000 C   0  0
   -1.4069    0.4241    0.0000 O   0  0
   -1.4379   -2.0759    0.0000 C   0  0
    0.0034   -2.0828    0.0000 C   0  0
   -2.2552   -0.4034    0.0000 O   0  0
    1.4448   -2.0966    0.0000 O   0  0
    1.4655    2.0379    0.0000 C   0  0
    0.0448    2.0655    0.0000 C   0  0
    2.1759    0.8103    0.0000 O   0  0
   -1.3931    2.0828    0.0000 O   0  0
   -1.4414   -2.9069    0.0000 C   0  0
   -2.1552   -1.6586    0.0000 C   0  0
    0.0034   -2.9138    0.0000 O   0  0
    1.4862    2.8586    0.0000 C   0  0
    2.1655    1.6138    0.0000 C   0  0
    0.0586    2.8862    0.0000 O   0  0
   -0.7207   -3.3276    0.0000 C   0  0
   -2.1552   -3.3241    0.0000 C   0  0
   -2.8793   -2.0759    0.0000 C   0  0
   -2.1517   -0.8241    0.0000 O   0  0
    0.7793    3.2828    0.0000 C   0  0
    2.2000    3.2517    0.0000 C   0  0
    2.8862    2.0069    0.0000 C   0  0
    1.4379    1.2000    0.0000 O   0  0
   -0.7241   -4.1621    0.0000 O   0  0
   -2.8793   -2.9069    0.0000 C   0  0
   -3.6000   -1.6586    0.0000 O   0  0
    0.7966    4.1138    0.0000 O   0  0
    2.9035    2.8276    0.0000 C   0  0
    3.6000    1.5759    0.0000 O   0  0
   -3.6000   -3.3241    0.0000 O   0  0
    3.6345    3.2276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  2  0
  8 17  2  0
  9 18  1  0
 11 19  1  0
 11 20  2  0
 12 21  2  0
 13 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  1  0
 19 26  2  0
 19 27  1  0
 20 28  1  0
 23 29  1  0
 23 30  1  0
 24 31  2  0
 24 32  1  0
 26 33  1  0
 26 34  1  0
 27 35  2  0
 27 36  1  0
 29 37  2  0
 30 38  2  0
 31 39  1  0
 33 40  2  0
 34 41  2  0
 35 42  1  0
 38 43  1  0
 41 44  1  0
  8 14  1  0
  9 16  1  0
 10 12  1  0
 13 20  1  0
 25 29  1  0
 28 33  1  0
 31 38  1  0
 35 41  1  0
M  END
> <Source_Id>
C10242

> <Synonyms>
Terminalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Terminalin

> <Canonical_Smiles>
Oc1cc2C(=O)Oc3c(O)c4OC(=O)c5c6c(OC(=O)c7cc(O)c(O)c(O)c67)c(O)c8OC(=O)c(c3c2c(O)c1O)c4c58

> <MMDid>
7237

> <Molecular_Formula>
C28H10O16

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.99689

$$$$

  SciTegic01210910582D

 56 60  0  0  1  0            999 V2000
    5.3904  -13.2490    0.0000 C   0  0  2  0  0  0
    6.1039  -12.8322    0.0000 C   0  0  2  0  0  0
    4.6921  -12.8322    0.0000 C   0  0  1  0  0  0
    5.3870  -14.0132    0.0000 O   0  0
    6.1039  -12.0213    0.0000 C   0  0  2  0  0  0
    6.8098  -13.2789    0.0000 O   0  0
    4.6921  -12.0213    0.0000 C   0  0  2  0  0  0
    3.3832  -13.4997    0.0000 O   0  0
    4.7977  -14.4507    0.0000 C   0  0
    5.3904  -11.6198    0.0000 O   0  0
    6.8098  -14.0973    0.0000 C   0  0
    3.9965  -11.6198    0.0000 C   0  0
    3.3832  -14.4043    0.0000 C   0  0
    4.7763  -15.2270    0.0000 C   0  0
    4.1203  -14.0617    0.0000 O   0  0
    7.5080  -14.5023    0.0000 C   0  0
    6.1073  -14.5023    0.0000 O   0  0
    3.3714  -12.1401    0.0000 O   0  0
    2.6807  -14.8094    0.0000 C   0  0
    4.0608  -14.8274    0.0000 O   0  0
    4.0738  -15.6458    0.0000 C   0  0
    5.4890  -15.6182    0.0000 C   0  0
    7.5080  -15.3235    0.0000 C   0  0
    8.2105  -14.0973    0.0000 C   0  0
    2.6807  -15.6346    0.0000 C   0  0
    1.9790  -14.4043    0.0000 C   0  0
    4.0807  -16.4635    0.0000 C   0  0
    5.5063  -16.4393    0.0000 C   0  0
    8.2105  -15.7395    0.0000 C   0  0
    8.9274  -14.5023    0.0000 C   0  0
    1.9790  -16.0508    0.0000 C   0  0
    1.2621  -14.8094    0.0000 C   0  0
    4.8046  -16.8623    0.0000 C   0  0
    3.3818  -16.8830    0.0000 O   0  0
    6.2156  -16.8265    0.0000 O   0  0
    8.9274  -15.3235    0.0000 C   0  0
    8.2105  -16.5503    0.0000 O   0  0
    9.6299  -14.0939    0.0000 O   0  0
    1.2621  -15.6346    0.0000 C   0  0
    1.9824  -16.8649    0.0000 O   0  0
    0.5596  -14.4043    0.0000 O   0  0
    4.7866  -17.8015    0.0000 O   0  0
    9.6333  -15.7292    0.0000 O   0  0
    0.5596  -16.0404    0.0000 O   0  0
    6.8008  -11.5823    0.0000 O   0  0
    7.5156  -11.2107    0.0000 C   0  0
    8.2139  -11.6233    0.0000 C   0  0
    7.5191  -10.3999    0.0000 O   0  0
    8.2139  -12.4444    0.0000 C   0  0
    8.9308  -11.2141    0.0000 C   0  0
    8.9308  -12.8564    0.0000 C   0  0
    9.6333  -11.6233    0.0000 C   0  0
    9.6195  -12.4161    0.0000 C   0  0
    8.9308  -13.6712    0.0000 O   0  0
   10.3358  -11.2141    0.0000 O   0  0
   10.3392  -12.8426    0.0000 O   0  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 16 23  1  0
 16 24  2  0
 19 25  1  0
 19 26  2  0
 21 27  2  0
 22 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  0
 27 34  1  0
 28 35  1  0
 29 36  1  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
 31 40  1  0
 32 41  1  0
 33 42  1  0
 36 43  1  0
 39 44  1  0
  7 10  1  0
 28 33  2  0
 30 36  2  0
 32 39  2  0
  5 45  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
 45 46  1  0
 46 47  1  0
 46 48  2  0
 47 49  2  0
 47 50  1  0
 49 51  1  0
 50 52  2  0
 51 53  2  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 52 53  1  0
M  END
> <Source_Id>
C10243

> <Synonyms>
1,2,3,4-Tetragalloyl-alpha-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,4-Tetragalloyl-alpha-D-glucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]1OC(=O)c5cc(O)c(O)c(O)c5

> <MMDid>
7238

> <Molecular_Formula>
C34H28O22

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.10723

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   12.5607   -7.2107    0.0000 C   0  0
   11.7356   -7.2142    0.0000 C   0  0
   12.9720   -7.9278    0.0000 C   0  0
   12.9757   -6.4946    0.0000 C   0  0
   11.3236   -7.9320    0.0000 C   0  0
   11.3165   -6.4966    0.0000 C   0  0
   13.8014   -7.9307    0.0000 C   0  0
   12.5648   -8.6444    0.0000 C   0  0
   13.8067   -6.4945    0.0000 C   0  0
   12.5613   -5.7757    0.0000 C   0  0
   10.4909   -7.9351    0.0000 C   0  0
   11.7350   -8.6492    0.0000 O   0  0
   10.4885   -6.4984    0.0000 C   0  0
   11.7285   -5.7788    0.0000 C   0  0
   14.2164   -7.2147    0.0000 C   0  0
   14.2158   -8.6497    0.0000 O   0  0
   10.0765   -7.2162    0.0000 C   0  0
   15.0474   -7.2146    0.0000 O   0  0
   15.0450   -8.6525    0.0000 C   0  0
    9.2438   -7.2193    0.0000 O   0  0
    8.8295   -6.5004    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 11 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
  8 12  1  0
  9 15  2  0
 10 14  2  0
 13 17  2  0
M  END
> <Source_Id>
C10244

> <Synonyms>
Agrostophyllin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agrostophyllin

> <Canonical_Smiles>
COc1cc2OCc3c(OC)c(O)cc4ccc(c1)c2c34

> <MMDid>
7239

> <Molecular_Formula>
C17H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.08921

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    9.3933  -11.3605    0.0000 C   0  0
    9.3864  -12.1873    0.0000 C   0  0
    8.6784  -10.9437    0.0000 C   0  0
   10.0971  -10.9403    0.0000 O   0  0
    8.6680  -12.5937    0.0000 C   0  0
   10.0937  -12.5972    0.0000 O   0  0
    7.9600  -11.3536    0.0000 C   0  0
    7.9607  -12.1804    0.0000 C   0  0
    7.2484  -10.9403    0.0000 C   0  0
    6.5376  -11.3571    0.0000 C   0  0
    5.8297  -10.9506    0.0000 C   0  0
    5.1189  -11.3571    0.0000 C   0  0
    5.8297  -10.1273    0.0000 C   0  0
    4.4039  -10.9472    0.0000 C   0  0
    5.1223   -9.7140    0.0000 C   0  0
    4.4074  -10.1239    0.0000 C   0  0
    5.1120   -8.8831    0.0000 O   0  0
    3.6471  -11.3461    0.0000 O   0  0
    2.9000  -11.8891    0.0000 C   0  0  2  0  0  0
    2.1897  -11.4760    0.0000 O   0  0
    2.8966  -12.7133    0.0000 C   0  0  1  0  0  0
    1.4766  -11.8863    0.0000 C   0  0  1  0  0  0
    2.1870  -13.1160    0.0000 C   0  0  2  0  0  0
    3.6096  -13.1228    0.0000 O   0  0
    1.4732  -12.7098    0.0000 C   0  0  2  0  0  0
    0.7635  -11.4691    0.0000 C   0  0
    2.1835  -13.9428    0.0000 O   0  0
    0.7566  -13.1160    0.0000 O   0  0
    0.0470  -11.8829    0.0000 O   0  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
  7  8  2  0
 15 16  2  0
 14 18  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 19 18  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 25  1  0
 22 26  1  1
 23 27  1  1
 25 28  1  6
 26 29  1  0
 23 25  1  0
M  END
> <Source_Id>
C10245

> <Synonyms>
Astringin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Astringin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7240

> <Molecular_Formula>
C20H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.126385

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    3.3891  -11.3022    0.0000 C   0  0
    2.9560  -12.0111    0.0000 C   0  0
    3.3575  -12.7400    0.0000 C   0  0
    4.1844  -12.7578    0.0000 C   0  0
    4.2195  -11.3222    0.0000 C   0  0
    4.6109  -12.0464    0.0000 C   0  0
    5.4750  -10.6402    0.0000 C   0  0
    4.6516  -10.6191    0.0000 C   0  0
    5.8664  -11.3644    0.0000 C   0  0
    5.4338  -12.0662    0.0000 C   0  0
    5.8280  -12.7901    0.0000 C   0  0
    6.6504  -12.8123    0.0000 C   0  0
    7.0788  -12.1105    0.0000 C   0  0
    6.6888  -11.3866    0.0000 C   0  0
    2.1271  -11.9924    0.0000 O   0  0
    4.5822  -13.4847    0.0000 O   0  0
    7.0434  -13.5418    0.0000 O   0  0
    7.9077  -12.1329    0.0000 O   0  0
    1.7309  -11.2646    0.0000 C   0  0
    5.4112  -13.5015    0.0000 C   0  0
    8.3008  -12.8582    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
  2 15  1  0
  6 10  1  0
  4 16  1  0
  9  7  1  0
 12 17  1  0
  7  8  2  0
 13 18  1  0
  8  5  1  0
 15 19  1  0
  4  6  1  0
 16 20  1  0
  5  1  1  0
 18 21  1  0
M  END
> <Source_Id>
C10246

> <Synonyms>
Batatasin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Batatasin I

> <Canonical_Smiles>
COc1cc(OC)c2c(ccc3cc(OC)c(O)cc23)c1

> <MMDid>
7241

> <Molecular_Formula>
C17H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.10486

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -0.8375  -10.8875    0.0000 C   0  0
   -0.8375  -11.7167    0.0000 C   0  0
   -0.1171  -12.1292    0.0000 C   0  0
    0.5990  -11.7167    0.0000 C   0  0
    0.5990  -10.8875    0.0000 C   0  0
   -0.1171  -10.4708    0.0000 C   0  0
    1.3180  -12.1286    0.0000 C   0  0
    2.0363  -11.7156    0.0000 C   0  0
    2.7553  -12.1276    0.0000 C   0  0
    2.7547  -12.9539    0.0000 C   0  0
    3.4736  -13.3700    0.0000 C   0  0
    4.1878  -12.9528    0.0000 C   0  0
    4.1872  -12.1237    0.0000 C   0  0
    3.4724  -11.7075    0.0000 C   0  0
    3.4702  -10.8784    0.0000 O   0  0
   -0.1161   -9.6417    0.0000 O   0  0
   -1.5518  -12.1295    0.0000 O   0  0
    0.6031   -9.2259    0.0000 C   0  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
  6 16  1  0
  7  8  1  0
  2 17  1  0
  2  3  2  0
 16 18  1  0
M  END
> <Source_Id>
C10247

> <Synonyms>
Batatasin IV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Batatasin IV

> <Canonical_Smiles>
COc1cc(O)cc(CCc2ccccc2O)c1

> <MMDid>
7242

> <Molecular_Formula>
C15H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.109945

$$$$

  SciTegic01210910582D

 36 41  0  0  0  0            999 V2000
    7.5741  -14.9056    0.0000 C   0  0
    7.9760  -15.6256    0.0000 C   0  0
    8.8035  -15.6384    0.0000 C   0  0
    7.5502  -16.3365    0.0000 C   0  0
    9.2053  -16.3619    0.0000 C   0  0
    9.2257  -14.9241    0.0000 C   0  0
    7.9521  -17.0600    0.0000 C   0  0
    6.7227  -16.3237    0.0000 O   0  0
   10.0362  -16.3747    0.0000 C   0  0
    8.7796  -17.0727    0.0000 C   0  0
   10.0568  -14.9369    0.0000 C   0  0
   10.4620  -15.6569    0.0000 C   0  0
   10.4484  -17.1017    0.0000 C   0  0
    9.1848  -17.8032    0.0000 O   0  0
   11.2930  -15.6628    0.0000 C   0  0
   11.2828  -17.1075    0.0000 C   0  0
    8.7590  -18.5140    0.0000 C   0  0
   11.7052  -16.3864    0.0000 C   0  0
   12.5362  -16.3889    0.0000 O   0  0
    7.9991  -14.2007    0.0000 C   0  0
    7.5972  -13.4807    0.0000 C   0  0
    6.7727  -13.4687    0.0000 C   0  0
    8.8240  -14.2146    0.0000 O   0  0
    6.3707  -12.7483    0.0000 O   0  0
    6.7936  -12.0399    0.0000 C   0  0
    6.7519  -14.8968    0.0000 C   0  0
    6.3511  -14.1783    0.0000 C   0  0
    5.5075  -15.5911    0.0000 C   0  0
    6.3301  -15.6031    0.0000 C   0  0
    5.1067  -14.8726    0.0000 C   0  0
    5.5296  -14.1717    0.0000 C   0  0
    5.1340  -13.4549    0.0000 C   0  0
    4.3155  -13.4392    0.0000 C   0  0
    3.8926  -14.1401    0.0000 C   0  0
    4.2882  -14.8568    0.0000 C   0  0
    3.0677  -14.1243    0.0000 O   0  0
 15 18  2  0
 18 19  1  0
  7 10  1  0
 11 12  1  0
 16 18  1  0
  1  2  1  0
  2  3  2  0
  1 20  2  0
 20 21  1  0
 21 22  2  0
 22 27  1  0
 26  1  1  0
  2  4  1  0
 20 23  1  0
  3  5  1  0
 22 24  1  0
  3  6  1  0
 24 25  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
  6 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 14 17  1  0
 34 36  1  0
M  END
> <Source_Id>
C10248

> <Synonyms>
Blestriarene B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Blestriarene B

> <Canonical_Smiles>
COc1cc(O)c(c2CCc3cc(O)ccc3c12)c4c(O)cc(OC)c5c4ccc6cc(O)ccc56

> <MMDid>
7243

> <Molecular_Formula>
C30H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.15729

$$$$

  SciTegic01210910582D

 51 59  0  0  1  0            999 V2000
    6.0478  -11.1456    0.0000 C   0  0  2  0  0  0
    5.7375  -11.9145    0.0000 C   0  0  2  0  0  0
    5.6961  -10.4214    0.0000 C   0  0
    6.8754  -11.2042    0.0000 C   0  0  1  0  0  0
    4.9754  -12.2352    0.0000 C   0  0  1  0  0  0
    6.3720  -12.4421    0.0000 C   0  0
    4.9478  -10.0663    0.0000 C   0  0
    6.3789   -9.9490    0.0000 C   0  0
    7.0720  -12.0076    0.0000 C   0  0
    4.2134  -11.9283    0.0000 C   0  0
    6.3961  -13.2697    0.0000 C   0  0
    4.1858  -10.3904    0.0000 C   0  0  1  0  0  0
    4.8823   -9.2387    0.0000 C   0  0
    6.3134   -9.1214    0.0000 C   0  0
    7.8030  -12.3973    0.0000 C   0  0
    3.8858  -11.1628    0.0000 C   0  0
    3.7134  -12.5973    0.0000 C   0  0
    7.1272  -13.6628    0.0000 C   0  0
    3.6409   -9.7628    0.0000 C   0  0  1  0  0  0
    4.0720   -9.0525    0.0000 O   0  0
    5.5616   -8.7697    0.0000 C   0  0
    6.9892   -8.6525    0.0000 O   0  0
    7.8272  -13.2249    0.0000 C   0  0
    8.5065  -11.9663    0.0000 O   0  0
    3.0582  -11.0663    0.0000 C   0  0
    2.8858  -12.4973    0.0000 C   0  0
    3.7065  -13.4214    0.0000 O   0  0
    7.1513  -14.4939    0.0000 O   0  0
    2.5582  -11.7318    0.0000 C   0  0
    1.7341  -11.6387    0.0000 O   0  0
    2.8189   -9.8326    0.0000 C   0  0
    2.3478   -9.1559    0.0000 C   0  0
    2.4685  -10.5870    0.0000 C   0  0
    1.5203   -9.2283    0.0000 C   0  0
    1.6444  -10.6594    0.0000 C   0  0
    1.1651   -9.9766    0.0000 C   0  0
    0.3409  -10.0490    0.0000 O   0  0
    7.5865  -10.7819    0.0000 C   0  0
    8.3030  -11.1973    0.0000 C   0  0
    7.5892   -9.9525    0.0000 C   0  0
    9.0203  -10.7835    0.0000 C   0  0
    8.3065   -9.5421    0.0000 C   0  0
    9.0203   -9.9559    0.0000 C   0  0
    9.7409   -9.5456    0.0000 O   0  0
    4.9823  -13.0663    0.0000 C   0  0
    4.2651  -13.4870    0.0000 C   0  0
    5.7030  -13.4732    0.0000 C   0  0
    4.2720  -14.3145    0.0000 C   0  0
    5.7099  -14.3042    0.0000 C   0  0
    4.9927  -14.7214    0.0000 C   0  0
    4.9996  -15.5525    0.0000 O   0  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  1  0
 17 26  2  0
 17 27  1  0
 18 28  1  0
 25 29  2  0
 29 30  1  0
  6  9  2  0
 12 16  1  1
 14 21  1  0
 18 23  1  0
 19 20  1  0
 26 29  1  0
 19 31  1  6
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
 36 37  1  0
 35 36  1  0
  3  8  1  0
  4 38  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
 38 39  1  0
 38 40  2  0
 39 41  2  0
 40 42  1  0
 41 43  1  0
 43 44  1  0
 42 43  2  0
  9 15  1  0
  5 45  1  6
 10 16  2  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 13 20  1  0
 13 21  2  0
 45 46  1  0
 45 47  2  0
 46 48  2  0
 47 49  1  0
 48 50  1  0
 50 51  1  0
 49 50  2  0
M  END
> <Source_Id>
C10249

> <Synonyms>
Canaliculatol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Canaliculatol

> <Canonical_Smiles>
Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc4[C@H]5[C@H]([C@H](c6ccc(O)cc6)c7c(O)cc(O)cc7[C@@H]2c34)c8cc(O)cc(O)c8[C@H]5c9ccc(O)cc9

> <MMDid>
7244

> <Molecular_Formula>
C42H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.204635

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   -4.1083   -3.5417    0.0000 C   0  0
   -3.3897   -3.1292    0.0000 C   0  0
   -2.6711   -3.5417    0.0000 C   0  0
   -1.9524   -3.1292    0.0000 C   0  0
   -1.2338   -3.5417    0.0000 C   0  0
   -0.5193   -3.1292    0.0000 C   0  0
    0.1993   -3.5417    0.0000 C   0  0
   -3.3897   -2.3000    0.0000 C   0  0
   -0.5193   -2.3000    0.0000 C   0  0
    0.9180   -3.1292    0.0000 C   0  0
    1.6366   -3.5417    0.0000 C   0  0
    1.6330   -4.3663    0.0000 C   0  0
    2.3516   -4.7829    0.0000 C   0  0
    3.0703   -4.3663    0.0000 C   0  0
    3.0703   -3.5371    0.0000 C   0  0
    2.3516   -3.1246    0.0000 C   0  0
    2.3488   -2.2954    0.0000 O   0  0
    0.9135   -4.7814    0.0000 O   0  0
    3.7889   -4.7829    0.0000 C   0  0
    4.5034   -4.3662    0.0000 C   0  0
    5.2220   -4.7829    0.0000 C   0  0
    5.2207   -5.6080    0.0000 C   0  0
    5.9394   -6.0205    0.0000 C   0  0
    6.6580   -5.6080    0.0000 C   0  0
    6.6580   -4.7788    0.0000 C   0  0
    5.9394   -4.3621    0.0000 C   0  0
    4.5017   -6.0199    0.0000 O   0  0
    7.3766   -6.0205    0.0000 O   0  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
  6  9  1  0
 12 18  1  0
  4  5  1  0
 14 19  1  0
  7 10  1  0
 19 20  2  0
  2  3  2  0
 20 21  1  0
 10 11  1  0
  5  6  1  0
  1  2  1  0
  6  7  2  0
  3  4  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  2  8  1  0
 22 27  1  0
 11 12  1  0
 24 28  1  0
M  END
> <Source_Id>
C10250

> <Synonyms>
Chlorophorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorophorin

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1c(O)cc(\C=C\c2ccc(O)cc2O)cc1O)\C)C

> <MMDid>
7245

> <Molecular_Formula>
C24H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.19876

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    4.9114  -12.4485    0.0000 C   0  0
    4.0834  -12.4503    0.0000 C   0  0
    5.3277  -11.7372    0.0000 C   0  0
    5.3150  -13.1653    0.0000 C   0  0
    3.6721  -11.7330    0.0000 C   0  0
    3.6713  -13.1680    0.0000 C   0  0
    6.1489  -11.7474    0.0000 C   0  0
    4.9147  -11.0229    0.0000 C   0  0
    6.1396  -13.1696    0.0000 C   0  0
    4.9149  -13.8899    0.0000 C   0  0
    4.0871  -11.0170    0.0000 C   0  0
    2.8410  -11.7331    0.0000 C   0  0
    4.0873  -13.8840    0.0000 O   0  0
    2.8462  -13.1715    0.0000 C   0  0
    6.5572  -12.4630    0.0000 C   0  0
    6.5716  -11.0319    0.0000 O   0  0
    6.5445  -13.8910    0.0000 O   0  0
    2.4272  -12.4538    0.0000 C   0  0
    7.3848  -12.4689    0.0000 O   0  0
    7.4022  -11.0395    0.0000 C   0  0
    1.5991  -12.4556    0.0000 O   0  0
    7.7913  -13.1874    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  2  0
  7 16  1  0
  9 17  1  0
 12 18  2  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  1  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 14 18  1  0
M  END
> <Source_Id>
C10251

> <Synonyms>
Coelogin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coelogin

> <Canonical_Smiles>
COc1c(O)c2COc3cc(O)cc4CCc(c1OC)c2c34

> <MMDid>
7246

> <Molecular_Formula>
C17H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.099775

$$$$

  SciTegic01210910582D

 51 58  0  0  1  0            999 V2000
   -0.7655   -0.0759    0.0000 C   0  0  2  0  0  0
   -0.5207   -0.8655    0.0000 C   0  0  1  0  0  0
   -0.2966    0.6069    0.0000 C   0  0
   -1.5897   -0.0690    0.0000 C   0  0
   -1.1931   -1.3414    0.0000 C   0  0  1  0  0  0
    0.2552   -1.1724    0.0000 C   0  0
    0.5345    0.6724    0.0000 C   0  0
   -0.7103    1.3207    0.0000 C   0  0
   -1.8552   -0.8483    0.0000 C   0  0
   -2.1310    0.5517    0.0000 C   0  0
   -1.2034   -2.1655    0.0000 C   0  0
    0.9724   -0.7621    0.0000 C   0  0
    0.2552   -1.9966    0.0000 C   0  0
    1.1000    0.0621    0.0000 C   0  0  1  0  0  0
    0.8345    1.4414    0.0000 C   0  0
   -0.2966    2.0345    0.0000 C   0  0
   -1.5345    1.3207    0.0000 C   0  0
   -2.6621   -1.0069    0.0000 C   0  0
   -2.9379    0.3931    0.0000 C   0  0
   -1.9241   -2.5690    0.0000 C   0  0
   -0.4931   -2.5862    0.0000 C   0  0
    1.6862   -1.1724    0.0000 C   0  0
    0.9724   -2.4103    0.0000 C   0  0
    1.8862    0.3034    0.0000 C   0  0
    1.6448    1.5621    0.0000 C   0  0
    0.3138    2.0828    0.0000 C   0  0
   -0.7069    2.7483    0.0000 C   0  0
   -1.9448    2.0345    0.0000 C   0  0
   -3.2034   -0.3862    0.0000 C   0  0
   -2.9310   -1.7862    0.0000 O   0  0
   -3.4793    1.0138    0.0000 O   0  0
   -1.9345   -3.3931    0.0000 C   0  0
   -0.5034   -3.4103    0.0000 C   0  0
    1.6862   -1.9966    0.0000 C   0  0
    2.4000   -0.7621    0.0000 O   0  0
    0.9724   -3.2345    0.0000 O   0  0
    2.4897   -0.2552    0.0000 C   0  0
    2.0690    1.1103    0.0000 C   0  0
    1.9448    2.3310    0.0000 C   0  0
    0.6138    2.8517    0.0000 C   0  0
   -1.5345    2.7483    0.0000 C   0  0
   -1.2241   -3.8138    0.0000 C   0  0
    3.2759   -0.0138    0.0000 C   0  0
    2.8552    1.3517    0.0000 C   0  0
    1.4310    2.9759    0.0000 C   0  0
    2.7586    2.4552    0.0000 O   0  0
    0.1000    3.4931    0.0000 O   0  0
   -1.9448    3.4621    0.0000 O   0  0
   -1.2345   -4.6379    0.0000 O   0  0
    3.4621    0.7897    0.0000 C   0  0
    4.2483    1.0345    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  6
  6 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
  8 17  1  0
  9 18  1  0
 10 19  2  0
 11 20  2  0
 11 21  1  0
 12 22  1  0
 13 23  2  0
 14 24  1  6
 15 25  2  0
 15 26  1  0
 16 27  1  0
 17 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  2  0
 22 34  2  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 24 38  2  0
 25 39  1  0
 26 40  2  0
 27 41  2  0
 32 42  2  0
 37 43  2  0
 38 44  1  0
 39 45  2  0
 39 46  1  0
 40 47  1  0
 41 48  1  0
 42 49  1  0
 43 50  1  0
 50 51  1  0
  5  9  1  0
 12 14  1  0
 19 29  1  0
 23 34  1  0
 28 41  1  0
 33 42  1  0
 40 45  1  0
 44 50  2  0
M  END
> <Source_Id>
C10252

> <Synonyms>
Copalliferol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Copalliferol B

> <Canonical_Smiles>
Oc1ccc(cc1)[C@H]2[C@@H]3[C@H](C(=C([C@H](c4ccc(O)cc4)c5c(O)cc(O)cc35)c6cc(O)cc(O)c6)c7ccc(O)cc7)c8cc(O)cc(O)c28

> <MMDid>
7247

> <Molecular_Formula>
C42H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.204635

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    2.9166  -11.5625    0.0000 C   0  0
    2.9166  -12.3916    0.0000 C   0  0
    3.6370  -12.8083    0.0000 C   0  0
    4.3532  -12.3916    0.0000 C   0  0
    4.3532  -11.5625    0.0000 C   0  0
    3.6370  -11.1500    0.0000 C   0  0
    5.0721  -12.8078    0.0000 C   0  0
    5.7904  -12.3906    0.0000 C   0  0
    6.5094  -12.8067    0.0000 C   0  0
    6.5088  -13.6330    0.0000 C   0  0
    7.2277  -14.0450    0.0000 C   0  0
    7.9419  -13.6320    0.0000 C   0  0
    7.9413  -12.8028    0.0000 C   0  0
    7.2265  -12.3867    0.0000 C   0  0
    3.6380  -10.3208    0.0000 O   0  0
    2.2024  -12.8087    0.0000 O   0  0
    7.2244  -11.5575    0.0000 O   0  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
  7  8  1  0
 14 17  1  0
M  END
> <Source_Id>
C10253

> <Synonyms>
Demethylbatatasin IV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethylbatatasin IV

> <Canonical_Smiles>
Oc1cc(O)cc(CCc2ccccc2O)c1

> <MMDid>
7248

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -1.7958   -2.6667    0.0000 C   0  0
   -1.7958   -3.4958    0.0000 C   0  0
   -1.0755   -3.9125    0.0000 C   0  0
   -0.3593   -3.4958    0.0000 C   0  0
   -0.3593   -2.6667    0.0000 C   0  0
   -1.0755   -2.2542    0.0000 C   0  0
    0.3596   -3.9120    0.0000 C   0  0
    1.0780   -3.4948    0.0000 C   0  0
    1.7969   -3.9109    0.0000 C   0  0
    1.7963   -4.7372    0.0000 C   0  0
    2.5153   -5.1492    0.0000 C   0  0
    3.2294   -4.7362    0.0000 C   0  0
    3.2288   -3.9070    0.0000 C   0  0
    2.5141   -3.4909    0.0000 C   0  0
   -1.0744   -1.4250    0.0000 O   0  0
   -2.5101   -3.9129    0.0000 O   0  0
  7  8  1  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
M  END
> <Source_Id>
C10254
CPD-6963

> <Synonyms>
Dihydropinosylvin
dihydropinosylvin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydropinosylvin

> <Canonical_Smiles>
Oc1cc(O)cc(CCc2ccccc2)c1

> <MMDid>
7249

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    1.9492   -3.7609    0.0000 C   0  0
    1.2371   -3.3503    0.0000 C   0  0
    0.5221   -3.7609    0.0000 C   0  0
    1.2371   -2.5228    0.0000 C   0  0
   -0.1970   -3.3469    0.0000 C   0  0
    0.5255   -2.1095    0.0000 C   0  0
   -0.1935   -2.5194    0.0000 C   0  0
   -0.9120   -3.7574    0.0000 O   0  0
    0.5152   -1.2745    0.0000 O   0  0
    2.6663   -3.3401    0.0000 C   0  0
    4.8174   -3.7643    0.0000 C   0  0
    4.8105   -4.5953    0.0000 C   0  0
    4.0983   -3.3434    0.0000 C   0  0
    4.0879   -5.0017    0.0000 C   0  0
    5.5220   -5.0052    0.0000 O   0  0
    3.3799   -3.7574    0.0000 C   0  0
    3.3764   -4.5884    0.0000 C   0  0
  6  9  1  0
  6  7  2  0
  1 10  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 10  1  0
 16 17  2  0
M  END
> <Source_Id>
C10255

> <Synonyms>
Dihydroresveratrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroresveratrol

> <Canonical_Smiles>
Oc1ccc(CCc2cc(O)cc(O)c2)cc1

> <MMDid>
7250

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   14.1458  -13.2625    0.0000 C   0  0
   14.1458  -14.0917    0.0000 C   0  0
   14.8662  -14.5083    0.0000 C   0  0
   15.5824  -14.0917    0.0000 C   0  0
   15.5824  -13.2625    0.0000 C   0  0
   14.8662  -12.8500    0.0000 C   0  0
   14.8672  -12.0208    0.0000 O   0  0
   13.4316  -12.8496    0.0000 O   0  0
   13.4316  -14.5087    0.0000 O   0  0
   16.3013  -14.5078    0.0000 C   0  0
   17.0196  -14.0906    0.0000 C   0  0
   17.7386  -14.5067    0.0000 C   0  0
   17.7380  -15.3331    0.0000 C   0  0
   18.4569  -15.7450    0.0000 C   0  0
   19.1711  -15.3320    0.0000 C   0  0
   19.1705  -14.5028    0.0000 C   0  0
   18.4557  -14.0867    0.0000 C   0  0
   14.1491  -11.6033    0.0000 C   0  0
   12.7127  -14.0924    0.0000 C   0  0
   19.8901  -15.7440    0.0000 O   0  0
  4 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  1  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2  3  2  0
  7 18  1  0
  2  9  1  0
  9 19  1  0
  3  4  1  0
 15 20  1  0
M  END
> <Source_Id>
C10256

> <Synonyms>
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene

> <Canonical_Smiles>
COc1cc(CCc2ccc(O)cc2)cc(OC)c1O

> <MMDid>
7251

> <Molecular_Formula>
C16H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.12051

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    4.9847  -12.2706    0.0000 C   0  0
    5.8097  -12.2752    0.0000 C   0  0
    4.5804  -11.5494    0.0000 C   0  0
    4.5705  -12.9831    0.0000 C   0  0
    6.2341  -11.5726    0.0000 C   0  0
    6.2112  -12.9946    0.0000 C   0  0
    3.7494  -11.5414    0.0000 C   0  0
    5.0024  -10.8375    0.0000 C   0  0
    3.7407  -12.9797    0.0000 C   0  0
    4.9778  -13.7060    0.0000 O   0  0
    5.8316  -10.8485    0.0000 C   0  0
    7.0587  -11.5849    0.0000 C   0  0
    7.0322  -13.0127    0.0000 C   0  0
    3.3304  -12.2551    0.0000 C   0  0
    7.4553  -12.3055    0.0000 C   0  0
    2.5007  -12.2518    0.0000 O   0  0
    8.2858  -12.3212    0.0000 O   0  0
    2.0933  -11.5289    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
 12 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  8 11  1  0
  9 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C10257

> <Synonyms>
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene

> <Canonical_Smiles>
COc1cc(O)c2c(CCc3cc(O)ccc23)c1

> <MMDid>
7252

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    5.5035  -12.1136    0.0000 C   0  0
    4.6820  -12.1020    0.0000 C   0  0
    5.9264  -11.4022    0.0000 C   0  0
    5.9116  -12.8340    0.0000 C   0  0
    4.2768  -11.3833    0.0000 C   0  0
    4.2621  -12.8151    0.0000 C   0  0
    6.7544  -11.4096    0.0000 C   0  0
    5.5290  -10.6839    0.0000 C   0  0
    6.7396  -12.8415    0.0000 C   0  0
    5.4917  -13.5472    0.0000 C   0  0
    3.4476  -11.3711    0.0000 C   0  0
    4.6997  -10.6719    0.0000 C   0  0
    3.4352  -12.8125    0.0000 C   0  0
    4.6624  -13.5351    0.0000 O   0  0
    7.1578  -12.1313    0.0000 C   0  0
    3.0260  -12.0872    0.0000 C   0  0
    7.9905  -12.1374    0.0000 O   0  0
    2.1962  -12.0829    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  2  0
 11 16  2  0
 15 17  1  0
 16 18  1  0
  8 12  1  0
  9 15  1  0
 10 14  1  0
 13 16  1  0
M  END
> <Source_Id>
C10258

> <Synonyms>
Flavidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavidin

> <Canonical_Smiles>
Oc1cc2CCc3cc(O)cc4OCc(c1)c2c34

> <MMDid>
7253

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    0.2500    0.1625    0.0000 C   0  0
    0.2500   -0.6667    0.0000 C   0  0
    0.9704   -1.0833    0.0000 C   0  0
    1.6865   -0.6667    0.0000 C   0  0
    1.6865    0.1625    0.0000 C   0  0
    0.9704    0.5750    0.0000 C   0  0
    0.9714    1.4083    0.0000 O   0  0
   -0.4684   -1.0837    0.0000 O   0  0
    2.4055   -1.0828    0.0000 C   0  0
    3.1238   -0.6656    0.0000 C   0  0
    3.8428   -1.0817    0.0000 C   0  0
   -0.4684    0.5795    0.0000 C   0  0
   -0.4680    1.4087    0.0000 C   0  0  3  0  0  0
    0.2509    1.8208    0.0000 O   0  0
   -1.1823    1.8216    0.0000 C   0  0
   -1.9011    1.4094    0.0000 C   0  0
   -1.1818    2.6507    0.0000 C   0  0
    3.8422   -1.9081    0.0000 C   0  0
    4.5569   -2.3200    0.0000 C   0  0
    5.2753   -1.9070    0.0000 C   0  0
    5.2747   -1.0778    0.0000 C   0  0
    4.5557   -0.6617    0.0000 C   0  0
 10 11  1  0
  5  6  1  0
  1 12  1  0
  6  1  2  0
 12 13  1  0
 13 14  1  4
  6  7  1  0
 13 15  1  0
  1  2  1  0
 15 16  1  0
  2  8  1  0
 15 17  2  0
  2  3  2  0
  4  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 11  1  0
M  END
> <Source_Id>
C10259

> <Synonyms>
Glepidotin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glepidotin C

> <Canonical_Smiles>
CC(=C)C(O)Cc1c(O)cc(CCc2ccccc2)cc1O

> <MMDid>
7254

> <Molecular_Formula>
C19H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.156895

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
   14.0634   -9.7479    0.0000 C   0  0  1  0  0  0
   13.8200   -8.9782    0.0000 C   0  0  1  0  0  0
   13.0101   -8.9771    0.0000 C   0  0  2  0  0  0
   12.7646   -9.7470    0.0000 C   0  0  2  0  0  0
   13.4143  -10.2165    0.0000 C   0  0
   14.0616  -11.0459    0.0000 C   0  0
   12.7615  -11.0464    0.0000 C   0  0
   13.3633  -11.4500    0.0000 C   0  0
   13.4165  -10.8207    0.0000 O   0  0
   14.7680  -11.4536    0.0000 C   0  0
   15.4696  -11.0448    0.0000 C   0  0
   16.1761  -11.4525    0.0000 C   0  0
   16.1755  -12.2623    0.0000 C   0  0
   16.8819  -12.6700    0.0000 C   0  0
   17.5794  -12.2612    0.0000 C   0  0
   17.5788  -11.4486    0.0000 C   0  0
   16.8807  -11.0409    0.0000 C   0  0
   18.2859  -12.6690    0.0000 O   0  0
   12.0457  -11.4296    0.0000 O   0  0
   12.5380   -8.3261    0.0000 C   0  0
   14.2937   -8.3284    0.0000 C   0  0
   15.0934   -8.4140    0.0000 C   0  0
   15.5713   -7.7601    0.0000 C   0  0
   15.2456   -7.0224    0.0000 C   0  0
   14.4378   -6.9345    0.0000 C   0  0
   13.9640   -7.5884    0.0000 C   0  0
   12.8655   -7.5865    0.0000 C   0  0
   12.3892   -6.9313    0.0000 C   0  0
   11.5854   -7.0172    0.0000 C   0  0
   11.2578   -7.7540    0.0000 C   0  0
   11.7341   -8.4092    0.0000 C   0  0
   14.1121   -6.1968    0.0000 O   0  0
   16.3749   -7.8479    0.0000 O   0  0
   11.1133   -6.3620    0.0000 O   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
  3  4  1  0
  7 19  2  0
  5  9  2  0
  3 20  1  6
  4  5  1  1
  2 21  1  1
  1  5  1  1
  2  3  1  0
  1  6  1  0
  4  7  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  1  2  1  0
  6  8  2  0
  7  8  1  0
  6 10  1  0
 10 11  2  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 20  1  0
 11 12  1  0
 25 32  1  0
 12 13  2  0
 23 33  1  0
 13 14  1  0
 29 34  1  0
M  END
> <Source_Id>
C10260

> <Synonyms>
Gnetin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gnetin A

> <Canonical_Smiles>
Oc1ccc(\C=C\C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)c4cc(O)cc(O)c4)c5ccc(O)cc5)cc1

> <MMDid>
7255

> <Molecular_Formula>
C28H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.14164

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    5.1726  -11.9951    0.0000 C   0  0
    5.9994  -11.9891    0.0000 C   0  0
    4.7634  -11.2747    0.0000 C   0  0
    4.7620  -12.7096    0.0000 C   0  0
    6.4190  -11.2796    0.0000 C   0  0
    6.4057  -12.7076    0.0000 C   0  0
    5.1787  -10.5588    0.0000 C   0  0
    3.9306  -11.2774    0.0000 C   0  0
    3.9370  -12.7128    0.0000 C   0  0
    5.1824  -13.4246    0.0000 O   0  0
    6.0033  -10.5635    0.0000 C   0  0
    7.2401  -11.2901    0.0000 C   0  0
    7.2303  -12.7123    0.0000 C   0  0
    5.9844  -13.4201    0.0000 O   0  0
    3.5183  -11.9949    0.0000 C   0  0
    4.7641  -14.1387    0.0000 C   0  0
    7.6451  -12.0041    0.0000 C   0  0
    2.6932  -11.9980    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  2  0
 10 16  1  0
 12 17  2  0
 15 18  1  0
  7 11  1  0
  9 15  1  0
 13 17  1  0
M  END
> <Source_Id>
C10261

> <Synonyms>
Hircinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hircinol

> <Canonical_Smiles>
COc1cc(O)cc2CCc3cccc(O)c3c12

> <MMDid>
7256

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   -1.1379   -0.7379    0.0000 C   0  0
   -1.1345    0.0931    0.0000 C   0  0
   -0.4207   -1.1517    0.0000 C   0  0
   -1.8517   -1.1483    0.0000 C   0  0
   -0.4138    0.5069    0.0000 C   0  0
   -1.8517    0.5103    0.0000 C   0  0
    0.3000   -0.7414    0.0000 O   0  0
   -0.4241   -1.9793    0.0000 O   0  0
   -2.5724   -0.7379    0.0000 C   0  0
   -1.8483   -1.9793    0.0000 O   0  0
    0.3034    0.0862    0.0000 C   0  0
   -2.5724    0.0931    0.0000 C   0  0
    1.0207    0.5000    0.0000 C   0  0
    1.7379    0.0793    0.0000 C   0  0
    1.0241    1.3276    0.0000 C   0  0
    2.4552    0.4931    0.0000 C   0  0
    1.7448    1.7379    0.0000 C   0  0
    2.4586    1.3207    0.0000 C   0  0
    3.1793    1.7310    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7 11  1  0
  9 12  1  0
 17 18  1  0
M  END
> <Source_Id>
C10262

> <Synonyms>
Hydrangenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydrangenol

> <Canonical_Smiles>
Oc1ccc(cc1)C2Cc3cccc(O)c3C(=O)O2

> <MMDid>
7257

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   10.9392  -12.0855    0.0000 C   0  0  1  0  0  0
   11.7151  -11.8061    0.0000 C   0  0
   10.9668  -12.9096    0.0000 N   0  0
   10.1358  -11.8613    0.0000 C   0  0
   12.2220  -12.4544    0.0000 C   0  0
   11.7151  -10.9751    0.0000 C   0  0
   11.7599  -13.1406    0.0000 C   0  0
   10.1944  -13.1993    0.0000 C   0  0
    9.6737  -12.5544    0.0000 C   0  0
   12.4289  -10.5579    0.0000 O   0  0
   13.1427  -10.9717    0.0000 C   0  0
   13.8599  -10.5544    0.0000 C   0  0  2  0  0  0
   13.1392  -11.7992    0.0000 O   0  0
   13.8565   -9.7268    0.0000 C   0  0
   14.5772  -10.9682    0.0000 C   0  0  2  0  0  0
   14.5690  -10.1355    0.0000 O   0  0
   14.5703   -9.3096    0.0000 C   0  0
   13.1358   -9.3130    0.0000 C   0  0
   15.2909  -10.5510    0.0000 C   0  0
   14.5703  -11.7958    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  6
 12 15  1  0
 12 16  1  1
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  6
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C10263

> <Synonyms>
Amabiline
 Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amabiline

> <Canonical_Smiles>
CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12

> <MMDid>
7258

> <Molecular_Formula>
C15H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.178359

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   -0.0458   -0.9167    0.0000 C   0  0
   -0.0458   -1.7458    0.0000 C   0  0
    0.6745   -2.1625    0.0000 C   0  0
    1.3907   -1.7458    0.0000 C   0  0
    1.3907   -0.9167    0.0000 C   0  0
    0.6745   -0.5042    0.0000 C   0  0
    2.1096   -2.1620    0.0000 C   0  0
    2.8280   -1.7448    0.0000 C   0  0
    3.5469   -2.1609    0.0000 C   0  0
    3.5463   -2.9872    0.0000 C   0  0
    4.2653   -3.3992    0.0000 C   0  0
    4.9794   -2.9862    0.0000 C   0  0
    4.9788   -2.1570    0.0000 C   0  0
    4.2641   -1.7409    0.0000 C   0  0
    0.6756    0.3250    0.0000 O   0  0
   -0.7601   -2.1629    0.0000 O   0  0
    0.6756   -2.9917    0.0000 C   0  0
   -0.0426   -3.4051    0.0000 O   0  0
    1.3947   -3.4033    0.0000 O   0  0
    1.3947    0.7408    0.0000 C   0  0
    2.1096   -0.5047    0.0000 C   0  0
    2.8280   -0.9177    0.0000 C   0  0
    3.5469   -0.5058    0.0000 C   0  0
    4.2653   -0.9188    0.0000 C   0  0
    3.5475    0.3234    0.0000 C   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
  7  8  2  0
  3 17  1  0
  2  3  2  0
 17 18  2  0
  8  9  1  0
 17 19  1  0
  3  4  1  0
 15 20  1  0
  4  5  2  0
  5 21  1  0
  5  6  1  0
 21 22  1  0
  6  1  2  0
 22 23  2  0
 23 24  1  0
  9 10  2  0
 23 25  1  0
M  END
> <Source_Id>
C10264

> <Synonyms>
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid

> <Canonical_Smiles>
COc1cc(O)c(C(=O)O)c(\C=C\c2ccccc2)c1CC=C(C)C

> <MMDid>
7259

> <Molecular_Formula>
C21H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.15181

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    4.6928  -12.1026    0.0000 C   0  0
    5.5149  -12.0946    0.0000 C   0  0
    4.2790  -11.3868    0.0000 C   0  0
    4.2880  -12.8205    0.0000 C   0  0
    5.9300  -11.3865    0.0000 C   0  0
    5.9256  -12.8087    0.0000 C   0  0
    3.4481  -11.3897    0.0000 C   0  0
    4.6916  -10.6694    0.0000 C   0  0
    3.4582  -12.8280    0.0000 C   0  0
    4.7018  -13.5363    0.0000 O   0  0
    5.5210  -10.6694    0.0000 C   0  0
    6.7547  -11.3879    0.0000 C   0  0
    6.7469  -12.8161    0.0000 C   0  0
    3.0385  -12.1089    0.0000 C   0  0
    5.5314  -13.5287    0.0000 C   0  0
    7.1608  -12.1033    0.0000 C   0  0
    7.1589  -13.5349    0.0000 O   0  0
    2.2087  -12.1164    0.0000 O   0  0
    7.9913  -12.1081    0.0000 O   0  0
    7.9866  -13.5380    0.0000 C   0  0
    1.7889  -11.3972    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  8 11  2  0
  9 14  1  0
 13 16  1  0
M  END
> <Source_Id>
C10265

> <Synonyms>
Isobatatasin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobatatasin I

> <Canonical_Smiles>
COc1cc(OC)c2c(ccc3cc(O)c(OC)cc23)c1

> <MMDid>
7260

> <Molecular_Formula>
C17H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.10486

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    9.4174  -11.9810    0.0000 C   0  0
    9.4105  -12.8120    0.0000 C   0  0
    8.6983  -11.5600    0.0000 C   0  0
   10.1254  -11.5566    0.0000 O   0  0
    8.6879  -13.2184    0.0000 C   0  0
   10.1220  -13.2219    0.0000 O   0  0
    7.9799  -11.9741    0.0000 C   0  0
    7.9764  -12.8051    0.0000 C   0  0
    7.2642  -11.5566    0.0000 C   0  0
    6.5492  -11.9776    0.0000 C   0  0
    5.8371  -11.5669    0.0000 C   0  0
    5.1221  -11.9776    0.0000 C   0  0
    5.8371  -10.7395    0.0000 C   0  0
    4.4030  -11.5635    0.0000 C   0  0
    5.1255  -10.3262    0.0000 C   0  0
    4.4065  -10.7361    0.0000 C   0  0
    5.1152   -9.4911    0.0000 O   0  0
    3.6796  -11.9749    0.0000 O   0  0
   10.8465  -11.9574    0.0000 C   0  0
    2.9201  -12.4858    0.0000 C   0  0  2  0  0  0
    2.2029  -12.0754    0.0000 O   0  0
    2.9201  -13.3168    0.0000 C   0  0  1  0  0  0
    1.4822  -12.4892    0.0000 C   0  0  1  0  0  0
    2.2064  -13.7375    0.0000 C   0  0  2  0  0  0
    3.6408  -13.7341    0.0000 O   0  0
    1.4857  -13.3203    0.0000 C   0  0  2  0  0  0
    0.7650  -12.0789    0.0000 C   0  0
    2.2064  -14.5651    0.0000 O   0  0
    0.7650  -13.7375    0.0000 O   0  0
    0.0443  -12.4927    0.0000 O   0  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
  7  8  2  0
 15 16  2  0
 14 18  1  0
  1  2  1  0
  4 19  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 20 18  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 23 27  1  1
 24 28  1  1
 26 29  1  6
 27 30  1  0
 24 26  1  0
M  END
> <Source_Id>
C10266

> <Synonyms>
Isorhapontin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isorhapontin

> <Canonical_Smiles>
COc1cc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O

> <MMDid>
7261

> <Molecular_Formula>
C21H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.142035

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    5.4772  -12.1644    0.0000 C   0  0
    6.3071  -12.1556    0.0000 C   0  0
    5.0642  -11.4461    0.0000 C   0  0
    5.0735  -12.8828    0.0000 C   0  0
    6.7182  -11.4452    0.0000 C   0  0
    6.7111  -12.8687    0.0000 C   0  0
    4.2315  -11.4532    0.0000 C   0  0
    5.4787  -10.7298    0.0000 C   0  0
    4.2454  -12.8885    0.0000 C   0  0
    5.4959  -13.5984    0.0000 O   0  0
    6.3034  -10.7300    0.0000 C   0  0
    7.5381  -11.4468    0.0000 C   0  0
    7.5340  -12.8719    0.0000 C   0  0
    6.2918  -13.5863    0.0000 O   0  0
    3.8230  -12.1729    0.0000 C   0  0
    5.0874  -14.3181    0.0000 C   0  0
    7.9499  -12.1603    0.0000 C   0  0
    2.9949  -12.1787    0.0000 O   0  0
    2.5737  -11.4678    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  2  0
 10 16  1  0
 12 17  2  0
 15 18  1  0
 18 19  1  0
  8 11  1  0
  9 15  1  0
 13 17  1  0
M  END
> <Source_Id>
C10267

> <Synonyms>
Loroglossol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Loroglossol

> <Canonical_Smiles>
COc1cc2CCc3cccc(O)c3c2c(OC)c1

> <MMDid>
7262

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -1.0042   -9.5083    0.0000 C   0  0
   -1.0042  -10.3375    0.0000 C   0  0
   -0.2838  -10.7500    0.0000 C   0  0
    0.4324  -10.3375    0.0000 C   0  0
    0.4324   -9.5083    0.0000 C   0  0
   -0.2838   -9.0917    0.0000 C   0  0
   -0.2828  -11.5792    0.0000 C   0  0
    1.1513  -10.7495    0.0000 C   0  0
    1.8655  -10.3364    0.0000 C   0  0
    2.5844  -10.7484    0.0000 C   0  0
    2.5838  -11.5747    0.0000 C   0  0
    3.3028  -11.9909    0.0000 C   0  0
    4.0211  -11.5737    0.0000 C   0  0
    4.0205  -10.7445    0.0000 C   0  0
    3.3016  -10.3325    0.0000 C   0  0
   -1.0009  -11.9967    0.0000 O   0  0
    0.4364  -11.9949    0.0000 O   0  0
   -1.7226  -10.7504    0.0000 O   0  0
    4.7401  -11.9898    0.0000 O   0  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  3  7  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
  1  2  1  0
  7 16  2  0
  4  8  1  0
  7 17  1  0
  2  3  2  0
  2 18  1  0
  8  9  1  0
 13 19  1  0
M  END
> <Source_Id>
C10268

> <Synonyms>
Lunularic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lunularic acid

> <Canonical_Smiles>
OC(=O)c1c(O)cccc1CCc2ccc(O)cc2

> <MMDid>
7263

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    0.0500   -2.4208    0.0000 C   0  0
    0.0500   -3.2458    0.0000 C   0  0
    0.7662   -3.6583    0.0000 C   0  0
    1.4782   -3.2458    0.0000 C   0  0
    1.4782   -2.4208    0.0000 C   0  0
    0.7662   -2.0083    0.0000 C   0  0
    2.1930   -3.6578    0.0000 C   0  0
    2.9071   -3.2448    0.0000 C   0  0
    3.6219   -3.6567    0.0000 C   0  0
   -0.6643   -3.6587    0.0000 O   0  0
    3.6213   -4.4789    0.0000 C   0  0
    4.3361   -4.8909    0.0000 C   0  0
    5.0503   -4.4778    0.0000 C   0  0
    5.0497   -3.6528    0.0000 C   0  0
    4.3349   -3.2409    0.0000 C   0  0
    5.7651   -4.8898    0.0000 O   0  0
  7  8  1  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  2 10  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  1  2  1  0
 13 16  1  0
M  END
> <Source_Id>
C10269

> <Synonyms>
Lunularin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lunularin

> <Canonical_Smiles>
Oc1ccc(CCc2cccc(O)c2)cc1

> <MMDid>
7264

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   -0.5167  -11.3958    0.0000 C   0  0
   -0.5167  -12.1750    0.0000 C   0  0
    0.1620  -12.5625    0.0000 C   0  0
    0.8324  -12.1750    0.0000 C   0  0
    0.8324  -11.3958    0.0000 C   0  0
    0.1620  -11.0042    0.0000 C   0  0
    0.1631  -10.2292    0.0000 O   0  0
   -1.1893  -11.0080    0.0000 O   0  0
   -1.1893  -12.5629    0.0000 O   0  0
    1.5055  -12.5620    0.0000 C   0  0
    2.1780  -12.1739    0.0000 C   0  0
    2.8511  -12.5609    0.0000 C   0  0
    2.8505  -13.3372    0.0000 C   0  0
    3.5278  -13.7242    0.0000 C   0  0
    4.2003  -13.3362    0.0000 C   0  0
    4.1997  -12.5570    0.0000 C   0  0
    3.5266  -12.1700    0.0000 C   0  0
    0.8364   -9.8384    0.0000 C   0  0
    1.5061  -10.2334    0.0000 C   0  0
    2.1795   -9.8426    0.0000 C   0  0
    2.1805   -9.0676    0.0000 C   0  0
    1.5082   -8.6750    0.0000 C   0  0
    0.8349   -9.0658    0.0000 C   0  0
    4.8722  -12.1690    0.0000 O   0  0
    2.8538   -8.6769    0.0000 C   0  0
    4.2369   -9.1162    0.0000 C   0  0
    4.9090   -9.4981    0.0000 C   0  0
    5.5839   -9.1121    0.0000 C   0  0
    5.5833   -8.3329    0.0000 C   0  0
    4.9060   -7.9459    0.0000 C   0  0
    4.2335   -8.3340    0.0000 C   0  0
    6.2568   -9.4994    0.0000 O   0  0
    3.5786   -9.1154    0.0000 C   0  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2  3  2  0
  7 18  1  0
  2  9  1  0
  3  4  1  0
  4 10  1  0
  4  5  2  0
 10 11  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
  5  6  1  0
 16 24  1  0
 11 12  1  0
 21 25  1  0
 25 33  1  0
  6  1  2  0
 24 27  1  0
  6  7  1  0
  1  2  1  0
  1  8  1  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 26 27  2  0
 13 14  1  0
 28 32  1  0
 14 15  2  0
 26 33  1  0
M  END
> <Source_Id>
C10270

> <Synonyms>
Marchantin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Marchantin A

> <Canonical_Smiles>
Oc1cccc2CCc3ccc(Oc4cc(CCc5cccc(Oc12)c5)cc(O)c4O)cc3

> <MMDid>
7265

> <Molecular_Formula>
C28H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.162375

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    0.0375  -10.6792    0.0000 C   0  0
    0.0375  -11.5083    0.0000 C   0  0
    0.7537  -11.9208    0.0000 C   0  0
    1.4699  -11.5083    0.0000 C   0  0
    1.4699  -10.6792    0.0000 C   0  0
    0.7537  -10.2625    0.0000 C   0  0
    2.1888  -11.9203    0.0000 C   0  0
    2.9071  -11.5073    0.0000 C   0  0
    3.6261  -11.9192    0.0000 C   0  0
    3.6255  -12.7456    0.0000 C   0  0
    4.3444  -13.1617    0.0000 C   0  0
    5.0628  -12.7445    0.0000 C   0  0
    5.0622  -11.9153    0.0000 C   0  0
    4.3432  -11.4992    0.0000 C   0  0
    0.7547   -9.4333    0.0000 O   0  0
   -0.6809  -11.9212    0.0000 O   0  0
    5.7763  -11.4981    0.0000 O   0  0
    1.4739   -9.0176    0.0000 C   0  0
    6.4953  -11.9143    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
  7  8  1  0
 13 17  1  0
  2  3  2  0
 15 18  1  0
  8  9  1  0
 17 19  1  0
M  END
> <Source_Id>
C10271

> <Synonyms>
3'-O-Methylbatatasin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-O-Methylbatatasin III

> <Canonical_Smiles>
COc1cccc(CCc2cc(O)cc(OC)c2)c1

> <MMDid>
7266

> <Molecular_Formula>
C16H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.125595

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    4.9874  -12.2711    0.0000 C   0  0
    5.8124  -12.2712    0.0000 C   0  0
    4.5793  -11.5521    0.0000 C   0  0
    4.5739  -12.9840    0.0000 C   0  0
    6.2331  -11.5665    0.0000 C   0  0
    6.2177  -12.9885    0.0000 C   0  0
    3.7483  -11.5485    0.0000 C   0  0
    4.9956  -10.8409    0.0000 C   0  0
    3.7472  -12.9870    0.0000 C   0  0
    4.9881  -13.7065    0.0000 O   0  0
    5.8267  -10.8444    0.0000 C   0  0
    7.0577  -11.5742    0.0000 C   0  0
    7.0388  -13.0022    0.0000 C   0  0
    3.3331  -12.2644    0.0000 C   0  0
    5.8179  -13.7054    0.0000 C   0  0
    7.4581  -12.2928    0.0000 C   0  0
    2.5003  -12.2639    0.0000 O   0  0
    8.2888  -12.3041    0.0000 O   0  0
    2.0904  -11.5478    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
 10 15  1  0
 12 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
  8 11  1  0
  9 14  1  0
 13 16  1  0
M  END
> <Source_Id>
C10272

> <Synonyms>
Orchinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orchinol

> <Canonical_Smiles>
COc1cc2CCc3cc(O)ccc3c2c(OC)c1

> <MMDid>
7267

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   15.7959   -5.8166    0.0000 C   0  0
   15.7959   -6.6458    0.0000 C   0  0
   16.5162   -7.0625    0.0000 C   0  0
   17.2324   -6.6458    0.0000 C   0  0
   17.2324   -5.8166    0.0000 C   0  0
   16.5162   -5.4041    0.0000 C   0  0
   17.9513   -7.0619    0.0000 C   0  0
   18.6655   -6.6447    0.0000 C   0  0
   19.3845   -7.0609    0.0000 C   0  0
   19.3839   -7.8872    0.0000 C   0  0
   20.1028   -8.2992    0.0000 C   0  0
   20.8211   -7.8861    0.0000 C   0  0
   20.8205   -7.0570    0.0000 C   0  0
   20.1016   -6.6408    0.0000 C   0  0
   16.5173   -4.5750    0.0000 O   0  0
   15.0774   -7.0628    0.0000 O   0  0
   21.5401   -8.2981    0.0000 O   0  0
   18.6699   -8.3006    0.0000 O   0  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
  7  8  2  0
 12 17  1  0
  2  3  2  0
 10 18  1  0
M  END
> <Source_Id>
C10273

> <Synonyms>
Oxyresveratrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxyresveratrol

> <Canonical_Smiles>
Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1

> <MMDid>
7268

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.4724   -0.8034    0.0000 C   0  0
   -1.4690    0.0276    0.0000 C   0  0
   -0.7586   -1.2172    0.0000 C   0  0
   -2.1862   -1.2138    0.0000 C   0  0
   -0.7517    0.4414    0.0000 C   0  0
   -2.1862    0.4448    0.0000 C   0  0
   -0.0379   -0.8069    0.0000 O   0  0
   -0.7621   -2.0483    0.0000 O   0  0
   -2.9069   -0.8034    0.0000 C   0  0
   -2.1828   -2.0448    0.0000 O   0  0
   -0.0345    0.0207    0.0000 C   0  0  1  0  0  0
   -2.9069    0.0276    0.0000 C   0  0
    0.6828    0.4345    0.0000 C   0  0
    1.4000    0.0138    0.0000 C   0  0
    0.6862    1.2621    0.0000 C   0  0
    2.1207    0.4276    0.0000 C   0  0
    1.4069    1.6724    0.0000 C   0  0
    2.1241    1.2552    0.0000 C   0  0
    2.8379    0.0069    0.0000 O   0  0
    2.8448    1.6655    0.0000 O   0  0
    3.5586    1.2483    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  6
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
  7 11  1  0
  9 12  1  0
 17 18  1  0
M  END
> <Source_Id>
C10274

> <Synonyms>
Phyllodulcin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phyllodulcin

> <Canonical_Smiles>
COc1ccc(cc1O)[C@H]2Cc3cccc(O)c3C(=O)O2

> <MMDid>
7269

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    4.4375  -10.1042    0.0000 C   0  0
    4.4375  -10.9250    0.0000 C   0  0
    5.1495  -11.3333    0.0000 C   0  0
    5.8574  -10.9250    0.0000 C   0  0
    5.8574  -10.1042    0.0000 C   0  0
    5.1495   -9.6917    0.0000 C   0  0
    6.5680  -11.3328    0.0000 C   0  0
    7.2780  -10.9239    0.0000 C   0  0
    7.9886  -11.3317    0.0000 C   0  0
    7.9880  -12.1497    0.0000 C   0  0
    8.7028  -12.5617    0.0000 C   0  0
    9.4128  -12.1487    0.0000 C   0  0
    9.4122  -11.3278    0.0000 C   0  0
    8.7016  -10.9200    0.0000 C   0  0
    5.1506   -8.8708    0.0000 O   0  0
    3.6441  -11.4754    0.0000 O   0  0
   10.1234  -12.5606    0.0000 O   0  0
    2.9293  -11.8905    0.0000 C   0  0  2  0  0  0
    2.2121  -11.4733    0.0000 O   0  0
    2.9293  -12.7133    0.0000 C   0  0  1  0  0  0
    1.4956  -11.8905    0.0000 C   0  0  1  0  0  0
    2.2121  -13.1270    0.0000 C   0  0  2  0  0  0
    3.6458  -13.1236    0.0000 O   0  0
    1.4956  -12.7133    0.0000 C   0  0  2  0  0  0
    0.7824  -11.4767    0.0000 C   0  0
    2.2155  -13.9504    0.0000 O   0  0
    0.7824  -13.1270    0.0000 O   0  0
    0.0659  -11.8898    0.0000 O   0  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
  7  8  2  0
 12 17  1  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 18 16  1  1
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 21 25  1  1
 22 26  1  1
 24 27  1  6
 25 28  1  0
 22 24  1  0
M  END
> <Source_Id>
C10275

> <Synonyms>
Piceid
 Polydatin
 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piceid

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7270

> <Molecular_Formula>
C20H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.13147

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    1.2500   -2.2125    0.0000 C   0  0
    1.2500   -3.0417    0.0000 C   0  0
    1.9704   -3.4542    0.0000 C   0  0
    2.6865   -3.0417    0.0000 C   0  0
    2.6865   -2.2125    0.0000 C   0  0
    1.9704   -1.7958    0.0000 C   0  0
    3.4055   -3.4536    0.0000 C   0  0
    4.1238   -3.0406    0.0000 C   0  0
    4.8428   -3.4526    0.0000 C   0  0
    4.8422   -4.2789    0.0000 C   0  0
    5.5611   -4.6950    0.0000 C   0  0
    6.2753   -4.2778    0.0000 C   0  0
    6.2747   -3.4487    0.0000 C   0  0
    5.5599   -3.0325    0.0000 C   0  0
    1.9714   -0.9667    0.0000 O   0  0
    0.5357   -3.4545    0.0000 O   0  0
    2.6906   -0.5509    0.0000 C   0  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  6 15  1  0
  1  2  1  0
  2 16  1  0
  7  8  2  0
 15 17  1  0
M  END
> <Source_Id>
C10276

> <Synonyms>
Pinosylvin methyl ether
 5-Methoxy-3-stilbenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinosylvin methyl ether

> <Canonical_Smiles>
COc1cc(O)cc(\C=C\c2ccccc2)c1

> <MMDid>
7271

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   11.6546   -8.2650    0.0000 C   0  0  1  0  0  0
   11.6650   -8.8891    0.0000 N   0  0
   10.9573   -7.8573    0.0000 C   0  0  1  0  0  0
   12.3546   -7.8677    0.0000 C   0  0
   10.9056   -9.2691    0.0000 C   0  0
   12.3995   -9.2691    0.0000 C   0  0
   10.2980   -8.5650    0.0000 C   0  0  1  0  0  0
   10.9573   -7.0531    0.0000 O   0  0
   13.0039   -8.5233    0.0000 C   0  0
   12.3546   -7.0566    0.0000 C   0  0
    9.4707   -8.5656    0.0000 O   0  0
   10.2531   -6.6531    0.0000 C   0  0
   13.0587   -6.6600    0.0000 O   0  0
   10.2531   -5.8421    0.0000 C   0  0
    9.5559   -7.0566    0.0000 O   0  0
   13.0622   -5.8456    0.0000 C   0  0
   10.9573   -5.4310    0.0000 C   0  0
    9.5559   -5.4310    0.0000 C   0  0
   12.3615   -5.4345    0.0000 C   0  0  2  0  0  0
   13.7664   -5.4310    0.0000 O   0  0
   11.6650   -5.8421    0.0000 C   0  0  2  0  0  0
    8.8448   -5.8421    0.0000 C   0  0
   11.9512   -4.7268    0.0000 C   0  0
   12.5725   -4.6510    0.0000 O   0  0
   11.6615   -6.6531    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  4 10  1  0
  7 11  1  1
  8 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  6
 19 24  1  1
 21 25  1  6
  5  7  1  0
  6  9  1  0
 19 21  1  0
M  END
> <Source_Id>
C10277

> <Synonyms>
Anacrotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anacrotine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](O)[C@@H](OC1=O)[C@@H]23

> <MMDid>
7272

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   14.7970  -10.2445    0.0000 C   0  0  2  0  0  0
   14.0177   -9.9583    0.0000 C   0  0  1  0  0  0
   14.7694  -11.0686    0.0000 N   0  0
   15.5970  -10.0204    0.0000 C   0  0
   14.0211   -9.1307    0.0000 O   0  0
   13.5142  -10.6135    0.0000 C   0  0
   13.9763  -11.2997    0.0000 C   0  0
   15.5418  -11.3583    0.0000 C   0  0
   16.0591  -10.7100    0.0000 C   0  0
   15.6004   -9.1928    0.0000 C   0  0
   13.3108   -8.7169    0.0000 C   0  0
   16.3177   -8.7790    0.0000 O   0  0
   12.5947   -9.1266    0.0000 O   0  0
   13.3140   -7.8919    0.0000 C   0  0
   14.0301   -7.4822    0.0000 C   0  0
   12.6012   -7.4767    0.0000 C   0  0
   11.8851   -7.8864    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
 10 12  1  0
  6  7  1  0
  8  9  1  0
 11 13  2  0
  1  2  1  0
 11 14  1  0
  1  3  1  1
 14 15  1  0
  1  4  1  0
 14 16  2  0
  2  5  1  6
 16 17  1  0
M  END
> <Source_Id>
C10278

> <Synonyms>
O-7-Angelylheliotridine
 Rivularine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-7-Angelylheliotridine

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12

> <MMDid>
7273

> <Molecular_Formula>
C13H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.136494

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    0.0586   -1.3552    0.0000 C   0  0  1  0  0  0
    0.0690   -1.9828    0.0000 N   0  0
   -0.6414   -0.9483    0.0000 C   0  0  1  0  0  0
    0.7586   -0.9586    0.0000 C   0  0  2  0  0  0
    0.8034   -2.3621    0.0000 C   0  0
   -0.6897   -2.3621    0.0000 C   0  0
   -1.3000   -1.6586    0.0000 C   0  0
   -0.6414   -0.1448    0.0000 O   0  0
    1.3690   -1.6586    0.0000 C   0  0  1  0  0  0
    0.7586   -0.1483    0.0000 C   0  0
   -1.3448    0.2586    0.0000 C   0  0
    2.2897   -1.6586    0.0000 O   0  0
    1.4655    0.2517    0.0000 O   0  0
   -1.3448    1.0690    0.0000 C   0  0
   -2.0414   -0.1483    0.0000 O   0  0
    1.4690    1.0655    0.0000 C   0  0
   -0.6414    1.4759    0.0000 C   0  0
   -2.0414    1.4759    0.0000 C   0  0
    0.7655    1.4724    0.0000 C   0  0  2  0  0  0
    2.1690    1.4759    0.0000 O   0  0
    0.0690    1.0690    0.0000 C   0  0
   -2.7483    1.0690    0.0000 C   0  0
    0.3552    2.1793    0.0000 C   0  0
    0.9759    2.2586    0.0000 O   0  0
    0.0655    0.2586    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  1
  8 11  1  0
  9 12  1  6
 10 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  6
 19 24  1  1
 21 25  2  0
  5  9  1  0
  6  7  1  0
 19 21  1  0
M  END
> <Source_Id>
C10279

> <Synonyms>
Angularine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angularine

> <Canonical_Smiles>
C\C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7274

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
    1.0621    0.5828    0.0000 C   0  0
    1.7655    0.1690    0.0000 C   0  0
    0.3552    0.1862    0.0000 C   0  0
    1.0759    1.8552    0.0000 O   0  0
    1.7552   -0.6483    0.0000 C   0  0
    2.4724    0.5690    0.0000 C   0  0
    0.3414   -0.6276    0.0000 C   0  0
   -0.3483    0.6000    0.0000 C   0  0
    0.3655    2.2552    0.0000 C   0  0  2  0  0  0
    1.0414   -1.0448    0.0000 C   0  0
    2.4793    1.3828    0.0000 C   0  0
   -1.0586    0.2000    0.0000 C   0  0
    0.3655    3.0724    0.0000 O   0  0
   -0.3448    1.8483    0.0000 C   0  0  1  0  0  0
    1.0345   -1.8586    0.0000 C   0  0
    3.1862    1.7828    0.0000 C   0  0
   -1.0655   -0.6138    0.0000 C   0  0
   -0.3414    3.4828    0.0000 C   0  0  1  0  0  0
   -1.0517    2.2586    0.0000 C   0  0  2  0  0  0
   -0.3379    1.0345    0.0000 O   0  0
    0.3276   -2.2586    0.0000 O   0  0
    1.7379   -2.2793    0.0000 O   0  0
    3.1966    2.5966    0.0000 C   0  0
    3.8862    1.3621    0.0000 C   0  0
   -1.7759   -1.0138    0.0000 C   0  0
   -0.3655   -1.0345    0.0000 C   0  0
   -1.0517    3.0759    0.0000 C   0  0  2  0  0  0
   -0.3379    4.2966    0.0000 C   0  0
   -1.7621    1.8517    0.0000 O   0  0
   -0.4897   -2.2552    0.0000 C   0  0
   -1.7586    3.4862    0.0000 O   0  0
   -1.0448    4.7069    0.0000 O   0  0
   -0.9000   -2.9586    0.0000 C   0  0  2  0  0  0
   -1.6690   -3.2241    0.0000 C   0  0  2  0  0  0
   -0.4103   -3.6138    0.0000 C   0  0
   -1.6586   -4.0345    0.0000 N   0  0
   -2.4448   -2.9759    0.0000 C   0  0
   -0.8828   -4.2759    0.0000 C   0  0
   -2.4310   -4.2897    0.0000 C   0  0
   -2.9172   -3.6379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
  5 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  6
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  1  0
 17 25  1  0
 17 26  1  0
 18 27  1  0
 18 28  1  1
 19 29  1  1
 21 30  1  0
 27 31  1  6
 28 32  1  0
 33 30  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  6
 35 38  1  0
 36 39  1  0
 37 40  1  0
  7 10  1  0
 19 27  1  0
 36 38  1  0
 39 40  1  0
M  END
> <Source_Id>
C10280

> <Synonyms>
Auriculine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Auriculine

> <Canonical_Smiles>
CC(=CCc1cc(cc(CC=C(C)C)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OC[C@H]3CCN4CCC[C@H]34)C

> <MMDid>
7275

> <Molecular_Formula>
C31H45NO8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.314519

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.9208   -7.3375    0.0000 C   0  0
    0.9208   -8.1667    0.0000 C   0  0
    1.6412   -8.5833    0.0000 C   0  0
    2.3532   -8.1667    0.0000 C   0  0
    2.3532   -7.3375    0.0000 C   0  0
    1.6412   -6.9250    0.0000 C   0  0
    1.6422   -6.0958    0.0000 O   0  0
    0.2024   -8.5837    0.0000 O   0  0
    0.2024   -6.9246    0.0000 C   0  0
   -0.5164   -7.3368    0.0000 C   0  0
   -1.2349   -6.9239    0.0000 C   0  0
   -1.9537   -7.3360    0.0000 C   0  0
   -1.2344   -6.0947    0.0000 C   0  0
    3.0721   -8.5828    0.0000 C   0  0
    3.7905   -8.1656    0.0000 C   0  0
    4.5094   -8.5817    0.0000 C   0  0
    4.5088   -9.4081    0.0000 C   0  0
    5.2278   -9.8200    0.0000 C   0  0
    5.9461   -9.4070    0.0000 C   0  0
    5.9455   -8.5778    0.0000 C   0  0
    5.2266   -8.1617    0.0000 C   0  0
  4  5  2  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 11 13  1  0
  4 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  2  8  1  0
  2  3  2  0
  1  9  1  0
  3  4  1  0
  9 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <Source_Id>
C10281

> <Synonyms>
4-Prenyldihydropinosylvin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Prenyldihydropinosylvin

> <Canonical_Smiles>
CC(=CCc1c(O)cc(CCc2ccccc2)cc1O)C

> <MMDid>
7276

> <Molecular_Formula>
C19H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.16198

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
   12.5539  -11.2432    0.0000 C   0  0  2  0  0  0
   13.2470  -11.6501    0.0000 C   0  0
   12.5539  -10.4467    0.0000 O   0  0
   11.8987  -11.9501    0.0000 C   0  0
   13.9435  -11.2570    0.0000 C   0  0
   13.2332  -10.8398    0.0000 O   0  0
   11.8504  -10.0432    0.0000 C   0  0
   12.5056  -12.6536    0.0000 C   0  0
   13.9435  -10.4501    0.0000 C   0  0
   14.5504  -11.9501    0.0000 C   0  0
   11.8504   -9.2363    0.0000 C   0  0
   11.1573  -10.4501    0.0000 O   0  0
   13.2573  -12.2742    0.0000 N   0  0
   14.6435  -10.0501    0.0000 O   0  0
   13.9884  -12.6536    0.0000 C   0  0
   12.5539   -8.8329    0.0000 C   0  0
   11.1573   -8.8329    0.0000 C   0  0
   13.2504  -13.0915    0.0000 C   0  0
   14.6470   -9.2398    0.0000 C   0  0
   13.2573   -9.2363    0.0000 C   0  0  2  0  0  0
   10.4573   -9.2363    0.0000 C   0  0
   13.9504   -8.8363    0.0000 C   0  0  2  0  0  0
   15.3470   -8.8329    0.0000 O   0  0
   13.2539  -10.0432    0.0000 C   0  0
   14.1642   -8.0536    0.0000 O   0  0
   13.5401   -8.1329    0.0000 C   0  0
   14.8677   -7.6467    0.0000 C   0  0
   14.8677   -6.8329    0.0000 C   0  0
   15.5711   -8.0536    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  2  0
 19 22  1  0
 19 23  2  0
 20 24  1  6
 22 25  1  6
 22 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  2  0
 13 15  1  0
 20 22  1  0
M  END
> <Source_Id>
C10282

> <Synonyms>
Clivoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clivoline

> <Canonical_Smiles>
C[C@@H]1\C=C(\C=C)/C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@@]1(C)OC(=O)C)C2=O

> <MMDid>
7277

> <Molecular_Formula>
C21H27NO7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.178754

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   11.8167   -5.5250    0.0000 C   0  0
   11.8167   -6.3541    0.0000 C   0  0
   12.5370   -6.7708    0.0000 C   0  0
   13.2532   -6.3541    0.0000 C   0  0
   13.2532   -5.5250    0.0000 C   0  0
   12.5370   -5.1125    0.0000 C   0  0
   12.5381   -4.2833    0.0000 O   0  0
   11.0982   -6.7712    0.0000 O   0  0
   11.0982   -5.1121    0.0000 C   0  0
   10.3836   -5.5242    0.0000 C   0  0
    9.6651   -5.1114    0.0000 C   0  0
    8.9463   -5.5235    0.0000 C   0  0
    9.6656   -4.2822    0.0000 C   0  0
   13.9721   -6.7703    0.0000 C   0  0
   14.6905   -6.3531    0.0000 C   0  0
   15.4094   -6.7692    0.0000 C   0  0
   15.4088   -7.5955    0.0000 C   0  0
   16.1236   -8.0075    0.0000 C   0  0
   16.8419   -7.5945    0.0000 C   0  0
   16.8413   -6.7653    0.0000 C   0  0
   16.1224   -6.3492    0.0000 C   0  0
   17.5609   -8.0064    0.0000 O   0  0
   14.6943   -8.0080    0.0000 O   0  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 11 13  1  0
  4 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  2  8  1  0
  2  3  2  0
  1  9  1  0
  3  4  1  0
  9 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4  5  2  0
 19 22  1  0
 10 11  2  0
 17 23  1  0
M  END
> <Source_Id>
C10283

> <Synonyms>
4'-Prenyloxyresveratrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Prenyloxyresveratrol

> <Canonical_Smiles>
CC(=CCc1c(O)cc(\C=C\c2ccc(O)cc2O)cc1O)C

> <MMDid>
7278

> <Molecular_Formula>
C19H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.13616

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   -0.0069    0.0655    0.0000 C   0  0  2  0  0  0
    0.0345   -0.7586    0.0000 N   0  0
    0.7690    0.3621    0.0000 C   0  0
   -0.8034    0.2828    0.0000 C   0  0  1  0  0  0
   -0.7379   -1.0552    0.0000 C   0  0
    0.8345   -0.9724    0.0000 C   0  0
    1.2862   -0.2828    0.0000 C   0  0
    1.1793    1.0828    0.0000 C   0  0
   -1.2517   -0.4103    0.0000 C   0  0  1  0  0  0
   -1.2241    1.0069    0.0000 O   0  0
    2.0069    1.0828    0.0000 O   0  0
   -2.0862   -0.4069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  8 11  1  0
  9 12  1  1
  5  9  1  0
  6  7  1  0
M  END
> <Source_Id>
C10284

> <Synonyms>
Crotanecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crotanecine

> <Canonical_Smiles>
OCC1=CCN2C[C@@H](O)[C@@H](O)[C@@H]12

> <MMDid>
7279

> <Molecular_Formula>
C8H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.089544

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.2833   -0.0458    0.0000 C   0  0
   -0.2833   -0.8708    0.0000 C   0  0
    0.4329   -1.2833    0.0000 C   0  0
    1.1449   -0.8708    0.0000 C   0  0
    1.1449   -0.0458    0.0000 C   0  0
    0.4329    0.3667    0.0000 C   0  0
    0.4339    1.1917    0.0000 O   0  0
   -0.9976   -1.2837    0.0000 O   0  0
   -0.9976    0.3670    0.0000 C   0  0
   -1.7123   -0.0451    0.0000 C   0  0
   -2.4265    0.3678    0.0000 C   0  0
   -3.1412   -0.0444    0.0000 C   0  0
   -2.4261    1.1928    0.0000 C   0  0
    1.8596   -1.2828    0.0000 C   0  0
    2.5738   -0.8698    0.0000 C   0  0
    3.2886   -1.2817    0.0000 C   0  0
    3.2880   -2.1039    0.0000 C   0  0
    4.0028   -2.5159    0.0000 C   0  0
    4.7169   -2.1028    0.0000 C   0  0
    4.7163   -1.2778    0.0000 C   0  0
    4.0016   -0.8659    0.0000 C   0  0
    5.4317   -2.5148    0.0000 O   0  0
 10 11  2  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 11 13  1  0
  4 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  2  8  1  0
  2  3  2  0
  1  9  1  0
  3  4  1  0
  9 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4  5  2  0
 19 22  1  0
M  END
> <Source_Id>
C10285

> <Synonyms>
4-Prenylresveratrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Prenylresveratrol

> <Canonical_Smiles>
CC(=CCc1c(O)cc(\C=C\c2ccc(O)cc2)cc1O)C

> <MMDid>
7280

> <Molecular_Formula>
C19H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.141245

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   13.4092   -6.8323    0.0000 C   0  0  2  0  0  0
   12.7161   -7.2358    0.0000 C   0  0  1  0  0  0
   14.1092   -7.2392    0.0000 C   0  0
   13.6230   -6.0496    0.0000 O   0  0
   13.0023   -6.1323    0.0000 C   0  0
   12.0161   -6.8289    0.0000 C   0  0
   12.7126   -8.0427    0.0000 C   0  0
   14.1057   -8.0496    0.0000 O   0  0
   14.8092   -6.8289    0.0000 O   0  0
   14.3264   -5.6427    0.0000 C   0  0
   11.3126   -7.2358    0.0000 C   0  0  1  0  0  0
   13.4023   -8.4461    0.0000 C   0  0
   14.3264   -4.8289    0.0000 C   0  0
   15.0299   -6.0496    0.0000 O   0  0
   11.3126   -8.0427    0.0000 C   0  0
   10.6195   -6.8289    0.0000 C   0  0  1  0  0  0
   10.6023   -7.6392    0.0000 O   0  0
   13.4023   -9.2530    0.0000 C   0  0
   12.0161   -8.4427    0.0000 O   0  0
   10.6195   -8.4461    0.0000 O   0  0
    9.9161   -7.2358    0.0000 C   0  0
   10.6126   -6.0116    0.0000 Cl  0  0
   12.7057   -9.6461    0.0000 C   0  0
   14.0126   -9.9461    0.0000 C   0  0
   12.0161   -9.2427    0.0000 C   0  0  1  0  0  0
   12.6954   -8.8358    0.0000 O   0  0
   13.4505  -10.6496    0.0000 C   0  0
   11.3574   -9.9461    0.0000 C   0  0
   12.7161  -10.2737    0.0000 N   0  0
   11.9643  -10.6496    0.0000 C   0  0
   12.7092  -11.0875    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  2  0
  4 10  1  0
  6 11  1  0
  8 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 11 17  1  6
 12 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 16 22  1  1
 18 23  1  0
 18 24  2  0
 25 19  1  1
 23 26  2  0
 24 27  1  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 23 25  1  0
 29 30  1  0
M  END
> <Source_Id>
C10286

> <Synonyms>
Doronine
 4,8-Secosenecionan-8,11,16-trione, 15,20-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Doronine

> <Canonical_Smiles>
C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O

> <MMDid>
7281

> <Molecular_Formula>
C21H30ClNO8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.16599671

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   -0.3375   -1.4583    0.0000 C   0  0
   -0.3375   -2.2875    0.0000 C   0  0
    0.3829   -2.7042    0.0000 C   0  0
    1.0990   -2.2875    0.0000 C   0  0
    1.0990   -1.4583    0.0000 C   0  0
    0.3829   -1.0458    0.0000 C   0  0
    1.8180   -2.7036    0.0000 C   0  0
    2.5363   -2.2864    0.0000 C   0  0
    3.2553   -2.7026    0.0000 C   0  0
    3.2547   -3.5289    0.0000 C   0  0
    3.9736   -3.9409    0.0000 C   0  0
    4.6878   -3.5278    0.0000 C   0  0
    4.6872   -2.6987    0.0000 C   0  0
    3.9724   -2.2825    0.0000 C   0  0
    5.4067   -3.9398    0.0000 O   0  0
    0.3839   -0.2167    0.0000 O   0  0
   -1.0518   -2.7045    0.0000 O   0  0
    1.1031    0.1991    0.0000 C   0  0
   -1.7706   -2.2882    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
 12 15  1  0
  1  2  1  0
  6 16  1  0
  7  8  2  0
  2 17  1  0
  2  3  2  0
 16 18  1  0
  8  9  1  0
 17 19  1  0
M  END
> <Source_Id>
C10287

> <Synonyms>
Pterostilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pterostilbene

> <Canonical_Smiles>
COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1

> <MMDid>
7282

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    4.1125  -10.6250    0.0000 C   0  0
    4.1125  -11.4458    0.0000 C   0  0
    4.8245  -11.8542    0.0000 C   0  0
    5.5324  -11.4458    0.0000 C   0  0
    5.5324  -10.6250    0.0000 C   0  0
    4.8245  -10.2125    0.0000 C   0  0
    6.2471  -11.8536    0.0000 C   0  0
    6.9571  -11.4448    0.0000 C   0  0
    7.6678  -11.8526    0.0000 C   0  0
    7.6672  -12.6706    0.0000 C   0  0
    8.3778  -13.0825    0.0000 C   0  0
    9.0878  -12.6695    0.0000 C   0  0
    9.0872  -11.8487    0.0000 C   0  0
    8.3766  -11.4409    0.0000 C   0  0
    9.7984  -13.0815    0.0000 O   0  0
    9.7972  -11.4398    0.0000 O   0  0
   10.5084  -12.6684    0.0000 C   0  0
    3.3566  -11.8462    0.0000 O   0  0
    4.8256   -9.3917    0.0000 O   0  0
    2.5844  -12.2973    0.0000 C   0  0  2  0  0  0
    1.8678  -11.8835    0.0000 O   0  0
    2.5844  -13.1241    0.0000 C   0  0  1  0  0  0
    1.1513  -12.2973    0.0000 C   0  0  1  0  0  0
    1.8678  -13.5372    0.0000 C   0  0  2  0  0  0
    3.3009  -13.5337    0.0000 O   0  0
    1.1513  -13.1241    0.0000 C   0  0  2  0  0  0
    0.4348  -11.8870    0.0000 C   0  0
    1.8712  -14.3607    0.0000 O   0  0
    0.4383  -13.5372    0.0000 O   0  0
   -0.2783  -12.3008    0.0000 O   0  0
  4  7  1  0
 12 15  1  0
  1  2  1  0
 13 16  1  0
  7  8  2  0
 15 17  1  0
  2  3  2  0
  2 18  1  0
  8  9  1  0
  6 19  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 20 18  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 23 27  1  1
 24 28  1  1
 26 29  1  6
 27 30  1  0
 24 26  1  0
M  END
> <Source_Id>
C10288

> <Synonyms>
Rhaponticin
 Rhapontin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhaponticin

> <Canonical_Smiles>
COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O

> <MMDid>
7283

> <Molecular_Formula>
C21H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.142035

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    0.6667   -0.3292    0.0000 C   0  0
    2.0990   -1.1583    0.0000 C   0  0
    2.0990   -0.3292    0.0000 C   0  0
    1.3870    0.0875    0.0000 C   0  0
    2.8180   -1.5703    0.0000 C   0  0
    3.5363   -1.1573    0.0000 C   0  0
    4.2553   -1.5692    0.0000 C   0  0
    4.2547   -2.3956    0.0000 C   0  0
    4.9736   -2.8117    0.0000 C   0  0
    5.6919   -2.3945    0.0000 C   0  0
    5.6913   -1.5653    0.0000 C   0  0
    4.9724   -1.1534    0.0000 C   0  0
    6.4109   -2.8106    0.0000 O   0  0
    1.3881    0.9167    0.0000 O   0  0
    1.3870   -1.5708    0.0000 C   0  0
    0.6709   -1.1563    0.0000 C   0  0
    0.0525   -1.7054    0.0000 O   0  0
    0.3849   -2.4633    0.0000 C   0  0  2  0  0  0
    1.2087   -2.3802    0.0000 C   0  0  2  0  0  0
   -0.0301   -3.1804    0.0000 C   0  0
   -0.8579   -3.1739    0.0000 C   0  0
   -1.2771   -3.8911    0.0000 C   0  0
   -0.8630   -4.6112    0.0000 C   0  0
   -0.0339   -4.6141    0.0000 C   0  0
    0.3812   -3.8970    0.0000 C   0  0
   -1.2823   -5.3283    0.0000 O   0  0
    1.7626   -2.9994    0.0000 C   0  0
    1.5059   -3.7835    0.0000 C   0  0
    2.0557   -4.4027    0.0000 C   0  0
    2.8675   -4.2300    0.0000 C   0  0
    3.1295   -3.4421    0.0000 C   0  0
    2.5755   -2.8270    0.0000 C   0  0
    3.9412   -3.2736    0.0000 O   0  0
    1.7979   -5.1906    0.0000 O   0  0
  3  4  1  0
  4  1  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  6
  2  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
 23 26  1  0
 12  7  1  0
 19 27  1  1
  1 16  1  0
 10 13  1  0
  5  6  2  0
  4 14  1  0
 15  2  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  6  7  1  0
 31 33  1  0
  2  3  2  0
 29 34  1  0
M  END
> <Source_Id>
C10289

> <Synonyms>
epsilon-Viniferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-Viniferin

> <Canonical_Smiles>
Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@H](c4cc(O)cc(O)c4)c23)c5ccc(O)cc5)cc1

> <MMDid>
7284

> <Molecular_Formula>
C28H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.14164

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    5.4206  -11.2712    0.0000 C   0  0
    5.4206  -12.9255    0.0000 C   0  0
    6.1366  -11.6887    0.0000 C   0  0
    5.4171  -10.4475    0.0000 O   0  0
    6.1366  -12.5124    0.0000 C   0  0
    5.4206  -13.7527    0.0000 O   0  0
    6.8452  -12.9255    0.0000 O   0  0
    7.5647  -12.5124    0.0000 C   0  0
    4.7079  -12.5124    0.0000 C   0  0
    4.7061  -11.6871    0.0000 C   0  0
    3.9188  -11.4329    0.0000 C   0  0
    3.4366  -12.1005    0.0000 C   0  0
    3.9260  -12.7700    0.0000 O   0  0
    2.5741  -12.1024    0.0000 C   0  0
  2  6  2  0
  5  7  1  0
  7  8  1  0
  3  5  2  0
 10  1  1  0
  9  2  1  0
  1  3  1  0
  1  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  2  5  1  0
 12 14  1  0
M  END
> <Source_Id>
C10290

> <Synonyms>
Acamelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acamelin

> <Canonical_Smiles>
COC1=CC(=O)c2cc(C)oc2C1=O

> <MMDid>
7285

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.3034    0.2655    0.0000 C   0  0
    0.2966   -0.5621    0.0000 C   0  0
   -0.4103    0.6793    0.0000 C   0  0
    1.0241    0.6690    0.0000 C   0  0
   -0.4172   -0.9793    0.0000 C   0  0
    1.0103   -0.9828    0.0000 C   0  0
   -1.1310    0.2724    0.0000 C   0  0
   -0.4069    1.5103    0.0000 O   0  0
    1.7345    0.2517    0.0000 C   0  0
    1.0345    1.5000    0.0000 O   0  0
   -1.1345   -0.5586    0.0000 C   0  0
   -0.4207   -1.8069    0.0000 O   0  0
    1.7276   -0.5759    0.0000 C   0  0
   -1.8483    0.6828    0.0000 C   0  0
    2.4552    0.6586    0.0000 O   0  0
   -1.8483   -0.9759    0.0000 C   0  0
   -2.5690    0.2724    0.0000 C   0  0
    3.1724    0.2379    0.0000 C   0  0
   -2.5690   -0.5586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
  7 11  2  0
  9 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10291

> <Synonyms>
Alizarin 2-methyl ether
 1-Hydroxy-2-methoxyanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alizarin 2-methyl ether

> <Canonical_Smiles>
COc1ccc2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7286

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -1.1586   -0.1966    0.0000 C   0  0
   -1.1552    0.6345    0.0000 C   0  0
   -0.4483   -0.6172    0.0000 C   0  0
   -1.8724   -0.6138    0.0000 C   0  0
   -0.4414    1.0414    0.0000 C   0  0
   -1.8724    1.0448    0.0000 C   0  0
    0.2724   -0.2034    0.0000 C   0  0
   -0.4517   -1.4448    0.0000 O   0  0
   -2.5931   -0.1966    0.0000 C   0  0
   -1.8690   -1.4414    0.0000 O   0  0
    0.2759    0.6276    0.0000 C   0  0
   -0.4379    1.8724    0.0000 O   0  0
   -2.5931    0.6345    0.0000 C   0  0
   -1.8724    1.8759    0.0000 O   0  0
    0.9862   -0.6138    0.0000 C   0  0  2  0  0  0
    1.7035   -0.1966    0.0000 C   0  0
    0.9828   -1.4414    0.0000 O   0  0
    2.4207   -0.6069    0.0000 C   0  0
    3.1379   -0.1931    0.0000 C   0  0
    3.8517   -0.6034    0.0000 C   0  0
    3.1345    0.6379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
 15 16  1  0
 15 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
  7 11  2  0
  9 13  1  0
M  END
> <Source_Id>
C10292

> <Synonyms>
Alkannin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alkannin

> <Canonical_Smiles>
CC(=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C

> <MMDid>
7287

> <Molecular_Formula>
C16H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.099775

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   -1.7517    0.2448    0.0000 C   0  0
   -1.7483    1.0759    0.0000 C   0  0
   -1.0379   -0.1690    0.0000 C   0  0
   -2.4621   -0.1655    0.0000 C   0  0
   -1.0310    1.4897    0.0000 C   0  0
   -2.4621    1.4931    0.0000 C   0  0
   -0.3172    0.2414    0.0000 C   0  0
   -1.0414   -1.0000    0.0000 O   0  0
   -3.1828    0.2448    0.0000 C   0  0
   -2.4621   -0.9966    0.0000 O   0  0
   -0.3138    1.0690    0.0000 C   0  0
   -1.0276    2.3172    0.0000 O   0  0
   -3.1828    1.0759    0.0000 C   0  0
   -2.4621    2.3207    0.0000 O   0  0
    0.3966   -0.1690    0.0000 C   0  0  1  0  0  0
    0.3931   -1.0000    0.0000 O   0  0
    1.1138    0.2379    0.0000 C   0  0
    1.1069   -1.4069    0.0000 C   0  0
    1.8310   -0.1759    0.0000 C   0  0
    1.8241   -0.9897    0.0000 C   0  0
    1.1103   -2.2379    0.0000 O   0  0
    2.5448    0.2345    0.0000 C   0  0
    2.5414   -1.4034    0.0000 C   0  0
    3.2621   -0.1793    0.0000 C   0  0
    2.5483    1.0621    0.0000 C   0  0
    3.2586   -0.9862    0.0000 C   0  0
    2.5448   -2.2345    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
 15 16  1  6
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  2  0
 20 23  2  0
 22 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
  7 11  2  0
  9 13  1  0
M  END
> <Source_Id>
C10293

> <Synonyms>
Alkannin beta,beta-dimethylacrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alkannin beta,beta-dimethylacrylate

> <Canonical_Smiles>
CC(=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C

> <MMDid>
7288

> <Molecular_Formula>
C21H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.14164

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.3897   -0.5138    0.0000 C   0  0
    0.3966    0.3138    0.0000 C   0  0
   -0.3241   -0.9310    0.0000 C   0  0
    1.1035   -0.9345    0.0000 C   0  0
   -0.3172    0.7276    0.0000 C   0  0
    1.1172    0.7172    0.0000 C   0  0
   -1.0414   -0.5103    0.0000 C   0  0
   -0.3276   -1.7586    0.0000 O   0  0
    1.8241   -0.5276    0.0000 C   0  0
   -1.0379    0.3207    0.0000 C   0  0
   -0.3138    1.5586    0.0000 O   0  0
    1.8310    0.3000    0.0000 C   0  0
    1.1276    1.5483    0.0000 O   0  0
   -1.7552   -0.9276    0.0000 C   0  0
    2.5345   -0.9483    0.0000 C   0  0
   -1.7552    0.7310    0.0000 C   0  0
   -2.4759   -0.5103    0.0000 C   0  0
    3.2586   -0.5379    0.0000 O   0  0
   -2.4759    0.3207    0.0000 C   0  0
   -1.7552    1.5621    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
  7 10  2  0
  9 12  1  0
 17 19  1  0
M  END
> <Source_Id>
C10294
LMPK13040002

> <Synonyms>
Aloe-emodin
LMPK13040002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aloe-emodin

> <Canonical_Smiles>
OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <MMDid>
7289

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   15.9378  -14.9414    0.0000 C   0  0
   16.6516  -14.5310    0.0000 C   0  0  2  0  0  0
   15.2275  -14.5310    0.0000 C   0  0
   15.9378  -15.7621    0.0000 C   0  0
   16.6551  -13.7069    0.0000 C   0  0  1  0  0  0
   17.3654  -14.9448    0.0000 C   0  0
   17.3654  -14.1103    0.0000 O   0  0
   15.2275  -13.7034    0.0000 C   0  0
   14.5206  -14.9414    0.0000 C   0  0
   16.6482  -16.1724    0.0000 C   0  0
   15.2240  -16.1690    0.0000 C   0  0
   15.9413  -13.2966    0.0000 C   0  0
   17.3792  -13.3000    0.0000 C   0  0  2  0  0  0
   17.3620  -15.7655    0.0000 C   0  0
   14.5102  -13.2966    0.0000 C   0  0
   14.5206  -15.7586    0.0000 C   0  0
   16.6447  -17.0035    0.0000 O   0  0
   15.2240  -17.0000    0.0000 O   0  0
   15.9447  -12.4655    0.0000 C   0  0
   17.3827  -12.4724    0.0000 C   0  0
   18.0930  -13.7207    0.0000 O   0  0
   14.5102  -12.4655    0.0000 C   0  0
   16.6654  -12.0517    0.0000 C   0  0
   15.2275  -12.0483    0.0000 C   0  0
   16.6689  -11.2241    0.0000 O   0  0
   15.2275  -11.2207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  1
  5 13  1  0
  6 14  2  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  6
 15 22  1  0
 19 23  1  0
 19 24  1  0
 23 25  2  0
 24 26  1  0
  8 12  1  0
 10 14  1  0
 11 16  2  0
 20 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C10295

> <Synonyms>
Alteichin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alteichin

> <Canonical_Smiles>
O[C@H]1CC(=O)c2c(O)ccc3c4ccc(O)c5C(=O)C=C[C@@](O)([C@H]1c23)c45

> <MMDid>
7290

> <Molecular_Formula>
C20H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.07904

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    0.5621   -0.3931    0.0000 C   0  0
    0.5690    0.4345    0.0000 C   0  0
   -0.1552   -0.8103    0.0000 C   0  0
    1.2759   -0.8138    0.0000 C   0  0  1  0  0  0
   -0.1483    0.8483    0.0000 C   0  0
    1.2897    0.8379    0.0000 C   0  0  2  0  0  0
   -0.8655   -0.3897    0.0000 C   0  0
   -0.1552   -1.6379    0.0000 O   0  0
    1.9966   -0.4069    0.0000 C   0  0  2  0  0  0
    1.2690   -1.6448    0.0000 O   0  0
   -0.8621    0.4414    0.0000 C   0  0
   -0.1448    1.6793    0.0000 O   0  0
    2.0035    0.4207    0.0000 C   0  0  2  0  0  0
    1.2966    1.6690    0.0000 O   0  0
   -1.5793   -0.8069    0.0000 C   0  0
    2.7103   -0.8276    0.0000 O   0  0
   -1.5793    0.8517    0.0000 C   0  0
    2.7276    0.8276    0.0000 C   0  0
    2.7172    0.0069    0.0000 O   0  0
   -2.3000   -0.3897    0.0000 C   0  0
   -1.5759   -1.6345    0.0000 O   0  0
   -2.3000    0.4414    0.0000 C   0  0
   -3.0172    0.8517    0.0000 O   0  0
   -3.7379    0.4414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  1
  7 15  1  0
  9 16  1  6
 11 17  1  0
 13 18  1  1
 13 19  1  6
 15 20  2  0
 15 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  1  0
  7 11  2  0
  9 13  1  0
 20 22  1  0
M  END
> <Source_Id>
C10296

> <Synonyms>
Altersolanol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Altersolanol A

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1

> <MMDid>
7291

> <Molecular_Formula>
C16H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.08452

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.3414    0.3310    0.0000 C   0  0
    0.3345   -0.4966    0.0000 C   0  0
   -0.3759    0.7448    0.0000 C   0  0
    1.0621    0.7345    0.0000 C   0  0
   -0.3828   -0.9138    0.0000 C   0  0
    1.0483   -0.9207    0.0000 C   0  0
   -1.0966    0.3345    0.0000 C   0  0
   -0.3724    1.5759    0.0000 O   0  0
    1.7759    0.3172    0.0000 C   0  0
    1.0690    1.5655    0.0000 O   0  0
   -1.1000   -0.4931    0.0000 C   0  0
   -0.3828   -1.7414    0.0000 O   0  0
    1.7690   -0.5103    0.0000 C   0  0
   -1.8069    0.7483    0.0000 C   0  0
    2.4966    0.7241    0.0000 O   0  0
   -1.8069   -0.9103    0.0000 C   0  0
    2.4828   -0.9345    0.0000 O   0  0
   -2.5276    0.3345    0.0000 C   0  0
   -2.5276   -0.4931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 16 19  2  0
  7 11  2  0
  9 13  1  0
 18 19  1  0
M  END
> <Source_Id>
C10297

> <Synonyms>
Anthragallol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthragallol

> <Canonical_Smiles>
Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O

> <MMDid>
7292

> <Molecular_Formula>
C14H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.037175

$$$$

  SciTegic01210910582D

 29 29  0  0  0  0            999 V2000
   -2.6069    0.1379    0.0000 C   0  0
   -3.2517    0.5103    0.0000 C   0  0
   -1.9586    0.5103    0.0000 C   0  0
   -2.6069   -0.6103    0.0000 C   0  0
   -3.9000    0.1379    0.0000 C   0  0
   -3.2517    1.2586    0.0000 O   0  0
   -1.3103    0.1379    0.0000 C   0  0  3  0  0  0
   -3.2517   -0.9862    0.0000 C   0  0
   -3.9000   -0.6103    0.0000 C   0  0
   -4.5448    0.5103    0.0000 O   0  0
   -0.6655    0.5103    0.0000 C   0  0
   -1.3172   -0.6103    0.0000 O   0  0
   -3.2517   -1.7345    0.0000 O   0  0
   -5.1931    0.1379    0.0000 C   0  0
   -0.0207    0.1414    0.0000 C   0  0
   -0.6724   -0.9862    0.0000 C   0  0
    0.6276    0.5138    0.0000 C   0  0
   -0.0241   -0.6138    0.0000 C   0  0
   -0.6759   -1.7345    0.0000 O   0  0
    1.2690    0.1448    0.0000 C   0  0
    1.9172    0.5172    0.0000 C   0  0
    2.5621    0.1483    0.0000 C   0  0
    3.2069    0.5207    0.0000 C   0  0
    3.8552    0.1517    0.0000 C   0  0
    4.5000    0.5241    0.0000 C   0  0
    5.1483    0.1552    0.0000 C   0  0
    5.7931    0.5276    0.0000 C   0  0
    6.4345    0.1586    0.0000 C   0  0
    7.0828    0.5310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  7 12  1  4
  8 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  8  9  1  0
M  END
> <Source_Id>
C10298

> <Synonyms>
Ardisianone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ardisianone

> <Canonical_Smiles>
CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(=O)C

> <MMDid>
7293

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    8.0046  -12.2694    0.0000 C   0  0  1  0  0  0
    8.7191  -11.8569    0.0000 C   0  0
    4.3701  -13.3866    0.0000 C   0  0  2  0  0  0
    4.3943  -14.2142    0.0000 N   0  0
    5.1460  -13.1073    0.0000 C   0  0
    3.5667  -13.1659    0.0000 C   0  0  1  0  0  0
    3.6219  -14.5039    0.0000 C   0  0
    5.1908  -14.4418    0.0000 C   0  0
    5.6529  -13.7591    0.0000 C   0  0
    5.1426  -12.2797    0.0000 C   0  0
    3.1046  -13.8591    0.0000 C   0  0
    3.5598  -12.3315    0.0000 O   0  0
    5.8564  -11.8625    0.0000 O   0  0
    6.5736  -12.2763    0.0000 C   0  0
    7.2908  -11.8591    0.0000 C   0  0  2  0  0  0
    6.5701  -13.1039    0.0000 O   0  0
    7.2839  -11.0280    0.0000 C   0  0
    6.5633  -10.6177    0.0000 C   0  0
    2.8419  -11.9249    0.0000 C   0  0
    2.1309  -12.3433    0.0000 O   0  0
    2.8351  -11.0999    0.0000 C   0  0
    3.5462  -10.6815    0.0000 C   0  0
    2.1173  -10.6933    0.0000 C   0  0
    1.4062  -11.1117    0.0000 C   0  0
    8.0087  -11.3852    0.0000 O   0  0
    7.9954  -10.6104    0.0000 C   0  0
    7.2714  -10.2239    0.0000 O   0  0
    8.0053  -13.0944    0.0000 O   0  0
  6 12  1  1
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15  1  1  0
 15 17  1  0
 17 18  1  0
  7 11  1  0
  8  9  1  0
 12 19  1  0
  1  2  1  0
 19 20  2  0
  3  4  1  1
 19 21  1  0
  3  5  1  0
 21 22  1  0
  3  6  1  0
 21 23  2  0
  4  7  1  0
 23 24  1  0
  4  8  1  0
  5  9  2  0
 15 25  1  1
 17 26  1  0
  5 10  1  0
 17 27  1  0
  6 11  1  0
  1 28  1  6
M  END
> <Source_Id>
C10299

> <Synonyms>
Echimidine
 7-Angelyl-9-echimidinylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echimidine

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12

> <MMDid>
7294

> <Molecular_Formula>
C20H31NO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.210054

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.2690    0.4172    0.0000 C   0  0
   -0.2724   -0.4103    0.0000 C   0  0
    0.4517    0.8276    0.0000 C   0  0
   -0.9862    0.8310    0.0000 C   0  0
    0.4448   -0.8310    0.0000 C   0  0
   -0.9862   -0.8276    0.0000 C   0  0
    1.1690    0.4138    0.0000 C   0  0
    0.4552    1.6586    0.0000 O   0  0
   -1.7035    0.4172    0.0000 C   0  0
   -0.9862    1.6586    0.0000 C   0  0
    1.1655   -0.4172    0.0000 C   0  0
    0.4414   -1.6586    0.0000 O   0  0
   -1.7035   -0.4103    0.0000 C   0  0
   -0.9828   -1.6552    0.0000 O   0  0
    1.8862    0.8207    0.0000 O   0  0
    1.8793   -0.8379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
 11 16  1  0
  7 11  2  0
  9 13  1  0
M  END
> <Source_Id>
C10300

> <Synonyms>
Aristolindiquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aristolindiquinone

> <Canonical_Smiles>
CC1=C(O)C(=O)c2c(C)ccc(O)c2C1=O

> <MMDid>
7295

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    5.7176  -11.4191    0.0000 C   0  0  1  0  0  0
    6.4320  -11.0066    0.0000 C   0  0
    5.0031  -11.0066    0.0000 C   0  0  1  0  0  0
    2.0824  -12.5376    0.0000 C   0  0  1  0  0  0
    2.8583  -12.2549    0.0000 C   0  0
    2.1066  -13.3618    0.0000 N   0  0
    1.2790  -12.3135    0.0000 C   0  0  2  0  0  0
    3.3652  -12.9066    0.0000 C   0  0
    2.8548  -11.4273    0.0000 C   0  0
    2.9031  -13.5928    0.0000 C   0  0
    1.3342  -13.6514    0.0000 C   0  0
    0.8169  -13.0066    0.0000 C   0  0
    1.2721  -11.4824    0.0000 O   0  0
    3.5721  -11.0100    0.0000 O   0  0
    4.2859  -11.4238    0.0000 C   0  0
    4.2824  -12.2514    0.0000 O   0  0
    5.6804  -10.5755    0.0000 O   0  0
    5.7176  -12.2441    0.0000 O   0  0
    6.4320  -12.6566    0.0000 C   0  0
    4.9970  -10.1786    0.0000 C   0  0
    4.2755   -9.7652    0.0000 C   0  0
    5.7084   -9.7627    0.0000 C   0  0
    4.9754   -9.3496    0.0000 O   0  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  9 14  1  0
 14 15  1  0
 15  3  1  0
 15 16  2  0
  8 10  1  0
 11 12  1  0
  3 17  1  1
  1  2  1  0
  1 18  1  6
 18 19  1  0
  1  3  1  0
  3 20  1  6
  4  5  1  1
 20 21  1  0
  4  6  1  0
 20 22  1  0
  4  7  1  0
 20 23  1  0
M  END
> <Source_Id>
C10301

> <Synonyms>
Europine
 9-Lasiocarpylheliotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Europine

> <Canonical_Smiles>
CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)(C)O

> <MMDid>
7296

> <Molecular_Formula>
C16H27NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.183839

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   -0.3276    0.4379    0.0000 C   0  0
   -0.3310   -0.3897    0.0000 C   0  0
   -1.0414    0.8517    0.0000 C   0  0  3  0  0  0
    0.3931    0.8483    0.0000 C   0  0
   -1.0414   -0.8069    0.0000 C   0  0  3  0  0  0
    0.3862   -0.8103    0.0000 C   0  0
   -1.7621    0.4379    0.0000 C   0  0
   -1.4621    1.5724    0.0000 C   0  0
   -0.6345    1.5724    0.0000 C   0  0
    1.1103    0.4310    0.0000 C   0  0
    0.3966    1.6759    0.0000 O   0  0
   -1.7621   -0.3897    0.0000 C   0  0
   -1.0414   -1.6379    0.0000 C   0  0
    1.1069   -0.3966    0.0000 C   0  0
    0.3828   -1.6379    0.0000 O   0  0
   -1.0552    2.2931    0.0000 C   0  0
    1.8310    0.8414    0.0000 O   0  0
   -1.7586   -2.0517    0.0000 C   0  0
   -0.3207   -2.0483    0.0000 C   0  0
    1.8241   -0.8172    0.0000 O   0  0
    2.5483    0.4276    0.0000 C   0  0
    2.5448   -0.4034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  4
  3  9  1  4
  4 10  1  0
  4 11  2  0
  5 12  1  0
  5 13  1  4
  6 14  1  0
  6 15  2  0
  8 16  2  0
 10 17  1  0
 13 18  1  0
 13 19  2  0
 14 20  1  0
 17 21  1  0
 20 22  1  0
  7 12  1  0
 10 14  2  0
M  END
> <Source_Id>
C10302

> <Synonyms>
Arnebinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arnebinone

> <Canonical_Smiles>
COC1=C(OC)C(=O)C2=C(C(CCC2(C)C=C)C(=C)C)C1=O

> <MMDid>
7297

> <Molecular_Formula>
C18H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15181

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
    0.7586   -0.6690    0.0000 C   0  0
    0.7621    0.1586    0.0000 C   0  0
    1.4759   -1.0862    0.0000 C   0  0
    0.0448   -1.0828    0.0000 C   0  0
    1.4828    0.5724    0.0000 C   0  0
    0.0448    0.5759    0.0000 C   0  0
    2.1931   -0.6759    0.0000 C   0  0
    1.4724   -1.9138    0.0000 O   0  0
   -0.6759   -0.6690    0.0000 C   0  0
    2.2000    0.1517    0.0000 C   0  0
    1.4862    1.4000    0.0000 O   0  0
   -0.6759    0.1586    0.0000 C   0  0
    0.0448    1.4034    0.0000 O   0  0
    2.9000   -1.0931    0.0000 C   0  0
   -1.3931   -1.0828    0.0000 O   0  0
    2.9138    0.5621    0.0000 C   0  0
   -1.3931    0.5759    0.0000 O   0  0
    3.6207   -0.6862    0.0000 C   0  0
   -2.1138   -0.6690    0.0000 C   0  0  2  0  0  0
    3.6276    0.1414    0.0000 C   0  0
    2.9241    1.3897    0.0000 O   0  0
   -1.4000    1.4103    0.0000 C   0  0
    4.3345   -1.1069    0.0000 C   0  0
   -2.1172    0.1586    0.0000 O   0  0
   -2.8276   -1.0862    0.0000 C   0  0  1  0  0  0
    4.3517    0.5517    0.0000 O   0  0
    3.6448    1.7966    0.0000 C   0  0
   -2.8379    0.5724    0.0000 C   0  0  1  0  0  0
   -3.5448   -0.6759    0.0000 C   0  0  2  0  0  0
   -2.8241   -1.9138    0.0000 O   0  0
   -3.5483    0.1517    0.0000 C   0  0  2  0  0  0
   -2.8414    1.4000    0.0000 C   0  0
   -4.2621   -1.0931    0.0000 O   0  0
   -4.2690    0.5655    0.0000 O   0  0
   -3.5586    1.8103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 19 15  1  1
 16 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  6
 28 31  1  0
 28 32  1  1
 29 33  1  1
 31 34  1  6
 32 35  1  0
  7 10  2  0
  9 12  1  0
 18 20  1  0
 29 31  1  0
M  END
> <Source_Id>
C10303

> <Synonyms>
Aurantio-obtusin beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aurantio-obtusin beta-D-glucoside

> <Canonical_Smiles>
COc1c(O)c2C(=O)c3c(OC)c(O)c(C)cc3C(=O)c2cc1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
7298

> <Molecular_Formula>
C23H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.12678

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    0.1862   -1.4621    0.0000 C   0  0  2  0  0  0
   -0.6000   -1.2138    0.0000 C   0  0  1  0  0  0
    0.1862   -2.2862    0.0000 N   0  0
    0.9345   -1.1586    0.0000 C   0  0
   -1.0828   -1.8862    0.0000 C   0  0
   -0.5345   -0.3690    0.0000 O   0  0
   -0.5931   -2.5483    0.0000 C   0  0
    0.9690   -2.5414    0.0000 C   0  0
    1.4517   -1.8759    0.0000 C   0  0
    0.7207   -0.3655    0.0000 C   0  0
   -1.1138    0.2138    0.0000 C   0  0
    1.3035    0.2138    0.0000 O   0  0
   -0.8966    1.0103    0.0000 C   0  0  1  0  0  0
   -1.9379    0.2207    0.0000 O   0  0
    1.0966    1.0103    0.0000 C   0  0
   -0.3138    1.5931    0.0000 C   0  0  1  0  0  0
   -1.6172    1.4241    0.0000 C   0  0
    0.5138    1.5931    0.0000 C   0  0  2  0  0  0
    1.8069    1.4276    0.0000 O   0  0
   -0.9000    2.1828    0.0000 C   0  0
   -0.3172    2.4207    0.0000 O   0  0
    0.7241    2.3931    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  6
 15 18  1  0
 15 19  2  0
 16 20  1  6
 16 21  1  1
 18 22  1  6
  5  7  1  0
  8  9  1  0
 16 18  1  0
M  END
> <Source_Id>
C10304

> <Synonyms>
Fulvine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fulvine

> <Canonical_Smiles>
C[C@@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23

> <MMDid>
7299

> <Molecular_Formula>
C16H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.157624

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    9.2527   -8.2122    0.0000 C   0  0  1  0  0  0
    9.9699   -7.8018    0.0000 C   0  0
    8.5355   -7.7984    0.0000 C   0  0
    9.2527   -9.0432    0.0000 C   0  0  2  0  0  0
    9.9768   -6.9742    0.0000 C   0  0
   10.6837   -8.2191    0.0000 C   0  0
    8.5389   -6.9673    0.0000 C   0  0
    7.8217   -8.2087    0.0000 C   0  0
    8.5320   -9.4536    0.0000 O   0  0
    9.9699   -9.4570    0.0000 C   0  0  1  0  0  0
    9.2596   -6.5536    0.0000 C   0  0
   10.6975   -6.5639    0.0000 C   0  0
   11.4044   -7.8156    0.0000 C   0  0
    7.8217   -6.5501    0.0000 C   0  0
    7.1079   -7.7984    0.0000 C   0  0
    8.5320  -10.2811    0.0000 C   0  0  1  0  0  0
    9.9699  -10.2846    0.0000 C   0  0  2  0  0  0
   10.6906   -9.0398    0.0000 O   0  0
    9.2630   -5.7260    0.0000 O   0  0
   11.4113   -6.9880    0.0000 C   0  0
   10.7044   -5.7363    0.0000 O   0  0
   12.1182   -8.2329    0.0000 C   0  0
    7.1079   -6.9673    0.0000 C   0  0
    7.8251   -5.7225    0.0000 O   0  0
    9.2492  -10.6949    0.0000 C   0  0  2  0  0  0
    7.8113  -10.6949    0.0000 C   0  0
   10.6872  -10.6984    0.0000 O   0  0
   12.8355   -7.8260    0.0000 O   0  0
    9.2492  -11.5260    0.0000 O   0  0
    7.8094  -11.5199    0.0000 O   0  0
  4  1  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 10 18  1  6
 11 19  2  0
 12 20  2  0
 12 21  1  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 16 25  1  0
 16 26  1  1
 17 27  1  1
 22 28  1  0
 25 29  1  6
  7 11  1  0
 13 20  1  0
 15 23  1  0
 17 25  1  0
 26 30  1  0
  1  2  1  6
  1  3  1  0
M  END
> <Source_Id>
C10305

> <Synonyms>
Barbaloin
 Aloin
 Aloin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Barbaloin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

> <MMDid>
7300

> <Molecular_Formula>
C21H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.126385

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   -0.0966    0.3931    0.0000 C   0  0
   -0.1034   -0.4345    0.0000 C   0  0
    0.6241    0.8000    0.0000 C   0  0
   -0.8138    0.8103    0.0000 C   0  0
    0.6069   -0.8552    0.0000 C   0  0
   -0.8207   -0.8483    0.0000 O   0  0
    1.3379    0.3828    0.0000 C   0  0
    0.6310    1.6276    0.0000 O   0  0
   -1.5345    0.4000    0.0000 C   0  0
   -0.8103    1.6379    0.0000 O   0  0
    1.3241   -0.4448    0.0000 C   0  0
    0.6034   -1.6828    0.0000 O   0  0
   -1.5379   -0.4276    0.0000 C   0  0
    2.0586    0.7828    0.0000 C   0  0
   -2.2517    0.8138    0.0000 C   0  0
    2.0345   -0.8724    0.0000 C   0  0
   -2.2517   -0.8448    0.0000 C   0  0
    2.7655    0.3621    0.0000 C   0  0
    2.0724    1.6103    0.0000 O   0  0
   -2.9655    0.4000    0.0000 C   0  0
   -2.2483    1.6414    0.0000 C   0  0
    2.7552   -0.4655    0.0000 C   0  0
    2.0241   -1.7000    0.0000 O   0  0
   -2.9655   -0.4276    0.0000 C   0  0
    3.4655   -0.8931    0.0000 O   0  0
   -3.6862   -0.8448    0.0000 O   0  0
    4.1897   -0.4862    0.0000 C   0  0
   -4.4034   -0.4310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  2  0
 17 24  2  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
  7 11  2  0
  9 13  2  0
 18 22  2  0
 20 24  1  0
M  END
> <Source_Id>
C10306

> <Synonyms>
Bikaverin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bikaverin

> <Canonical_Smiles>
COC1=CC(=O)c2c(O)c3C(=O)c4c(C)cc(OC)cc4Oc3c(O)c2C1=O

> <MMDid>
7301

> <Molecular_Formula>
C20H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.06887

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    9.1259   -7.7083    0.0000 C   0  0  1  0  0  0
    8.4155   -7.2911    0.0000 C   0  0
    9.8431   -7.2945    0.0000 C   0  0
    9.1259   -8.5359    0.0000 C   0  0  2  0  0  0
    8.4190   -6.4635    0.0000 C   0  0
    7.7017   -7.7049    0.0000 C   0  0
    9.8500   -6.4669    0.0000 C   0  0
   10.5569   -7.7117    0.0000 C   0  0
    8.4121   -8.9462    0.0000 O   0  0
    9.8431   -8.9497    0.0000 C   0  0  1  0  0  0
    7.7017   -6.0462    0.0000 C   0  0
    9.1328   -6.0497    0.0000 C   0  0
    6.9810   -7.2911    0.0000 C   0  0
   10.5707   -6.0600    0.0000 C   0  0
   11.2776   -7.3083    0.0000 C   0  0
    8.4086   -9.7773    0.0000 C   0  0  1  0  0  0
    9.8431   -9.7807    0.0000 C   0  0  2  0  0  0
   10.5638   -8.5324    0.0000 O   0  0
    7.7017   -5.2152    0.0000 O   0  0
    6.9810   -6.4635    0.0000 C   0  0
    9.1362   -5.2186    0.0000 O   0  0
   11.2845   -6.4807    0.0000 C   0  0
   10.5776   -5.2290    0.0000 O   0  0
   11.9914   -7.7255    0.0000 C   0  0
    9.1224  -10.1911    0.0000 C   0  0  2  0  0  0
    7.6914  -10.1876    0.0000 C   0  0
   10.5603  -10.1945    0.0000 O   0  0
    6.9845   -4.8014    0.0000 C   0  0  2  0  0  0
   12.7155   -7.3221    0.0000 O   0  0
    9.1224  -11.0186    0.0000 O   0  0
    6.9879   -3.9773    0.0000 O   0  0
    6.2707   -5.2186    0.0000 C   0  0  1  0  0  0
    6.2707   -3.5600    0.0000 C   0  0  1  0  0  0
    5.5500   -4.8048    0.0000 C   0  0  2  0  0  0
    6.2707   -6.0462    0.0000 O   0  0
    5.5534   -3.9738    0.0000 C   0  0  2  0  0  0
    6.2707   -2.7293    0.0000 C   0  0
    4.8328   -5.2152    0.0000 O   0  0
    4.8328   -3.5566    0.0000 O   0  0
    7.6881  -11.0126    0.0000 O   0  0
    5.5562   -2.3168    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 10 18  1  6
 11 19  1  0
 11 20  2  0
 12 21  2  0
 14 22  2  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
 16 26  1  1
 17 27  1  1
 28 19  1  1
 24 29  1  0
 25 30  1  6
 28 31  1  0
 28 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  0
 33 37  1  1
 34 38  1  1
 36 39  1  6
  7 12  1  0
 13 20  1  0
 15 22  1  0
 17 25  1  0
 34 36  1  0
 26 40  1  0
  1  2  1  1
 37 41  1  0
  1  3  1  0
  4  1  1  0
M  END
> <Source_Id>
C10307
LMPK13040003

> <Synonyms>
Cascaroside A
LMPK13040003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cascaroside A

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cccc3[C@H]([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5cc(CO)cc(O)c5C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7302

> <Molecular_Formula>
C27H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.17921

$$$$

  SciTegic01210910582D

 38 43  0  0  0  0            999 V2000
   -1.7897    0.2241    0.0000 C   0  0
   -1.7828    1.0517    0.0000 C   0  0
   -1.0759   -0.1931    0.0000 C   0  0
   -2.5069   -0.1862    0.0000 C   0  0
   -2.5000    1.4724    0.0000 C   0  0
   -1.0621    1.4621    0.0000 C   0  0
   -0.3552    0.2138    0.0000 C   0  0
   -1.0862   -1.0207    0.0000 O   0  0
   -3.2241    0.2310    0.0000 C   0  0
   -2.5069   -1.0138    0.0000 O   0  0
   -3.2207    1.0586    0.0000 C   0  0
   -2.4966    2.3000    0.0000 O   0  0
   -0.3483    1.0379    0.0000 C   0  0
    0.3552   -0.2069    0.0000 C   0  0
   -3.9345   -0.1828    0.0000 C   0  0
   -3.9345    1.4759    0.0000 C   0  0
    0.3690    1.4483    0.0000 C   0  0
    1.0724    0.2034    0.0000 C   0  0
    0.3448   -1.0345    0.0000 C   0  0
   -4.6552    0.2310    0.0000 C   0  0
   -3.9345   -1.0138    0.0000 O   0  0
   -4.6552    1.0586    0.0000 C   0  0
    1.7897   -0.2172    0.0000 C   0  0
    1.0793    1.0310    0.0000 O   0  0
    1.0586   -1.4552    0.0000 C   0  0
   -0.3759   -1.4414    0.0000 C   0  0
    1.7793   -1.0448    0.0000 C   0  0
    2.5103    0.1897    0.0000 C   0  0
    2.4966   -1.4690    0.0000 C   0  0
    3.2276   -0.2310    0.0000 C   0  0
    2.5207    1.0172    0.0000 O   0  0
    3.2138   -1.0586    0.0000 C   0  0
    2.4897   -2.2966    0.0000 O   0  0
    3.9483    0.1724    0.0000 C   0  0
    3.9241   -1.4828    0.0000 C   0  0
    4.6621   -0.2517    0.0000 C   0  0
    3.9621    1.0000    0.0000 O   0  0
    4.6483   -1.0793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 23 27  2  0
 23 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 29 33  2  0
 30 34  1  0
 32 35  1  0
 34 36  2  0
 34 37  1  0
 35 38  2  0
  7 13  1  0
  9 11  2  0
 20 22  1  0
 25 27  1  0
 30 32  2  0
 36 38  1  0
M  END
> <Source_Id>
C10308

> <Synonyms>
Cassiamin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cassiamin C

> <Canonical_Smiles>
Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1c4c(C)cc5C(=O)c6cccc(O)c6C(=O)c5c4O

> <MMDid>
7303

> <Molecular_Formula>
C30H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.10017

$$$$

  SciTegic01210910582D

 39 44  0  0  0  0            999 V2000
   -0.6207    0.8207    0.0000 C   0  0
    0.0931    0.4103    0.0000 C   0  0
   -1.3379    0.4138    0.0000 C   0  0
   -0.6172    1.6517    0.0000 C   0  0
    0.0897   -0.4138    0.0000 C   0  0
    0.8172    0.8138    0.0000 C   0  0
   -1.3345   -0.4138    0.0000 C   0  0
   -2.0517    0.8207    0.0000 C   0  0
    0.1034    2.0655    0.0000 C   0  0
   -1.3345    2.0655    0.0000 C   0  0
   -0.6241   -0.8241    0.0000 C   0  0
    0.8000   -0.8276    0.0000 C   0  0
    0.8207    1.6448    0.0000 C   0  0
    1.5276    0.4069    0.0000 C   0  0
   -2.0414   -0.8241    0.0000 C   0  0
   -2.0517    1.6517    0.0000 C   0  0
   -2.8552    0.6069    0.0000 O   0  0
    0.1069    2.8931    0.0000 O   0  0
   -1.3345    2.8966    0.0000 O   0  0
   -0.6241   -1.6448    0.0000 C   0  0
    0.8000   -1.6517    0.0000 C   0  0
    1.5207   -0.4138    0.0000 C   0  0
    1.5379    2.0586    0.0000 O   0  0
    2.2448    0.8207    0.0000 C   0  0  2  0  0  0
   -2.0414   -1.6448    0.0000 C   0  0
   -2.8448   -0.6034    0.0000 O   0  0
   -3.4448    0.0207    0.0000 C   0  0
    0.0862   -2.0586    0.0000 C   0  0
   -1.3379   -2.0517    0.0000 C   0  0
    1.5172   -2.0655    0.0000 O   0  0
    2.2379   -0.8345    0.0000 C   0  0  2  0  0  0
    1.5345    2.8862    0.0000 C   0  0
    2.9621    0.4138    0.0000 C   0  0
    2.2448    1.6517    0.0000 O   0  0
    0.0828   -2.8862    0.0000 O   0  0
   -1.3379   -2.8828    0.0000 O   0  0
    1.5138   -2.8966    0.0000 C   0  0
    2.9552   -0.4138    0.0000 C   0  0
    2.2414   -1.6621    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
  8 17  1  0
  9 18  2  0
 10 19  1  0
 11 20  2  0
 12 21  2  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 17 27  1  0
 20 28  1  0
 20 29  1  0
 21 30  1  0
 22 31  1  0
 23 32  1  0
 24 33  1  0
 24 34  1  1
 28 35  2  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 31 39  1  6
  7 11  1  0
  9 13  1  0
 10 16  2  0
 21 28  1  0
 25 29  2  0
 26 27  1  0
M  END
> <Source_Id>
C10309

> <Synonyms>
Cercosporin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cercosporin

> <Canonical_Smiles>
COC1=C(C[C@H](C)O)c2c3C(=C(OC)C(=O)c4c(O)cc5OCOc6cc(O)c(C1=O)c2c6c5c34)C[C@H](C)O

> <MMDid>
7304

> <Molecular_Formula>
C29H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.1526

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.1034    0.3000    0.0000 C   0  0
   -0.1069   -0.5310    0.0000 C   0  0
    0.6172    0.7103    0.0000 C   0  0
   -0.8172    0.7138    0.0000 C   0  0
    0.6103   -0.9483    0.0000 C   0  0
   -0.8172   -0.9448    0.0000 C   0  0
    1.3345    0.2931    0.0000 C   0  0
    0.6207    1.5379    0.0000 O   0  0
   -1.5379    0.3000    0.0000 C   0  0
    1.3310   -0.5345    0.0000 C   0  0
    0.6069   -1.7793    0.0000 O   0  0
   -1.5379   -0.5310    0.0000 C   0  0
    2.0552    0.7034    0.0000 C   0  0
   -2.2586    0.7138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C10310

> <Synonyms>
Chimaphylin
 Chimaphilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chimaphylin

> <Canonical_Smiles>
CC1=CC(=O)c2ccc(C)cc2C1=O

> <MMDid>
7305

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.5828   -0.5276    0.0000 C   0  0
   -0.5793    0.3034    0.0000 C   0  0
    0.1345   -0.9448    0.0000 C   0  0
   -1.2966   -0.9414    0.0000 C   0  0
    0.1414    0.7138    0.0000 C   0  0
   -1.2966    0.7172    0.0000 C   0  0
    0.8517   -0.5310    0.0000 C   0  0
    0.1310   -1.7759    0.0000 O   0  0
   -2.0172   -0.5276    0.0000 C   0  0
    0.8586    0.2966    0.0000 C   0  0
    0.1448    1.5414    0.0000 O   0  0
   -2.0172    0.3034    0.0000 C   0  0
   -1.2966    1.5448    0.0000 O   0  0
    1.5621   -0.9517    0.0000 C   0  0
   -2.7345   -0.9448    0.0000 O   0  0
    1.5793    0.7034    0.0000 C   0  0
   -2.7345    0.7172    0.0000 Cl  0  0
    2.2828   -0.5414    0.0000 C   0  0
    2.2897    0.2828    0.0000 C   0  0
    1.5862    1.5310    0.0000 O   0  0
    2.9931   -0.9655    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 16 19  2  0
 16 20  1  0
 18 21  1  0
  7 10  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10311
LMPK13040004

> <Synonyms>
7-Chloroemodin
LMPK13040004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7-Chloroemodin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3C(=O)c2c1

> <MMDid>
7306

> <Molecular_Formula>
C15H9ClO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.01385271

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.7172    0.2379    0.0000 C   0  0
   -0.7207   -0.5931    0.0000 C   0  0
    0.0034    0.6448    0.0000 C   0  0
   -1.4345    0.6483    0.0000 C   0  0
   -0.0034   -1.0138    0.0000 C   0  0
   -1.4345   -1.0103    0.0000 C   0  0
    0.7207    0.2310    0.0000 C   0  0
    0.0069    1.4759    0.0000 O   0  0
   -2.1552    0.2379    0.0000 C   0  0
   -1.4310    1.4793    0.0000 O   0  0
    0.7138   -0.5966    0.0000 C   0  0
   -0.0069   -1.8414    0.0000 O   0  0
   -2.1552   -0.5931    0.0000 C   0  0
    1.4414    0.6345    0.0000 C   0  0
    1.4241   -1.0172    0.0000 C   0  0
    2.1552    0.2172    0.0000 C   0  0
    1.4483    1.4655    0.0000 O   0  0
    2.1448   -0.6103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  2  0
  7 11  2  0
  9 13  1  0
 16 18  1  0
M  END
> <Source_Id>
C10312
D07107
DB04816

> <Synonyms>
Chrysazin
 Danthron
 1,8-Dihydroxyanthraquinone
Dantron (INN)
 Danthron
 Pilules Vinchy N.F. (TN)
Danthron

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Chrysazin

> <Canonical_Smiles>
Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12

> <MMDid>
7307

> <Molecular_Formula>
C14H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.04226

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    9.7991   -4.9828    0.0000 C   0  0
    9.7957   -5.8138    0.0000 C   0  0
    9.0819   -4.5655    0.0000 C   0  0
   10.5198   -4.5690    0.0000 C   0  0
   10.5129   -6.2276    0.0000 C   0  0
    9.0819   -6.2241    0.0000 C   0  0
    8.3681   -4.9828    0.0000 C   0  0
    9.0853   -3.7379    0.0000 O   0  0
   11.2371   -4.9897    0.0000 C   0  0
   10.5233   -3.7414    0.0000 O   0  0
   11.2302   -5.8172    0.0000 C   0  0
   10.5129   -7.0586    0.0000 O   0  0
    8.3681   -5.8138    0.0000 C   0  0
    7.6474   -4.5655    0.0000 O   0  0
    8.3716   -3.3241    0.0000 C   0  0
   11.9578   -4.5793    0.0000 C   0  0
   11.9440   -6.2345    0.0000 C   0  0
    7.6474   -6.2241    0.0000 O   0  0
    6.9302   -4.9828    0.0000 C   0  0
   12.6716   -5.0034    0.0000 C   0  0
   11.9647   -3.7517    0.0000 O   0  0
   12.6612   -5.8310    0.0000 C   0  0
    6.9302   -5.8138    0.0000 C   0  0
   13.3902   -4.5914    0.0000 O   0  0
   13.3784   -6.2483    0.0000 C   0  0
   14.1050   -5.0152    0.0000 C   0  0  2  0  0  0
   14.0947   -5.8449    0.0000 O   0  0
   14.8242   -4.6058    0.0000 C   0  0  1  0  0  0
   14.8084   -6.2640    0.0000 C   0  0  1  0  0  0
   15.5409   -5.0267    0.0000 C   0  0  2  0  0  0
   14.8640   -3.8154    0.0000 O   0  0
   15.5336   -5.8581    0.0000 C   0  0  2  0  0  0
   14.8027   -7.0925    0.0000 C   0  0
   16.2661   -4.6207    0.0000 O   0  0
   16.2454   -6.2801    0.0000 O   0  0
   12.6826   -3.3452    0.0000 C   0  0
   15.5144   -7.5099    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 20 24  1  0
 22 25  1  0
 26 24  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
  7 13  1  0
  9 11  2  0
 20 22  1  0
 30 32  1  0
 21 36  1  0
  1  2  2  0
 33 37  1  0
M  END
> <Source_Id>
C10313

> <Synonyms>
Chryso-obtusin glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chryso-obtusin glucoside

> <Canonical_Smiles>
COc1cc2C(=O)c3cc(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3C(=O)c2c(OC)c1OC

> <MMDid>
7308

> <Molecular_Formula>
C25H28O12

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.15808

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.5517   -0.6448    0.0000 C   0  0
    0.5586    0.1828    0.0000 C   0  0
   -0.1655   -1.0552    0.0000 C   0  0
    1.2655   -1.0621    0.0000 C   0  0
   -0.1586    0.6034    0.0000 C   0  0
    1.2793    0.5931    0.0000 C   0  0
   -0.8828   -0.6379    0.0000 C   0  0
    1.9862   -0.6552    0.0000 C   0  0
   -0.8793    0.1897    0.0000 C   0  0
   -0.1552    1.4310    0.0000 O   0  0
    1.9931    0.1690    0.0000 C   0  0
    1.2862    1.4207    0.0000 O   0  0
   -1.5897   -1.0517    0.0000 C   0  0
    2.7000   -1.0759    0.0000 C   0  0
   -1.5897    0.6069    0.0000 C   0  0
   -2.3103   -0.6379    0.0000 C   0  0
   -2.3103    0.1897    0.0000 C   0  0
   -1.5897    1.4345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 15 17  2  0
 15 18  1  0
  7  9  2  0
  8 11  1  0
 16 17  1  0
M  END
> <Source_Id>
C10314
LMPK13040005

> <Synonyms>
Chrysophanic acid 9-anthrone
 Chrysophanol anthrone
 Chrysarobin
LMPK13040005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chrysophanic acid 9-anthrone

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1

> <MMDid>
7309

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.5621   -0.5414    0.0000 C   0  0
    0.5690    0.2862    0.0000 C   0  0
   -0.1552   -0.9586    0.0000 C   0  0
    1.2724   -0.9655    0.0000 C   0  0
   -0.1483    0.7000    0.0000 C   0  0
    1.2897    0.6897    0.0000 C   0  0
   -0.8724   -0.5379    0.0000 C   0  0
   -0.1586   -1.7862    0.0000 O   0  0
    1.9931   -0.5552    0.0000 C   0  0
   -0.8690    0.2897    0.0000 C   0  0
   -0.1448    1.5310    0.0000 O   0  0
    2.0035    0.2724    0.0000 C   0  0
    1.2966    1.5207    0.0000 O   0  0
   -1.5793   -0.9552    0.0000 C   0  0
    2.7103   -0.9793    0.0000 C   0  0
   -1.5793    0.7034    0.0000 C   0  0
   -2.3000   -0.5379    0.0000 C   0  0
   -2.3000    0.2897    0.0000 C   0  0
   -1.5793    1.5310    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 14 17  2  0
 16 18  2  0
 16 19  1  0
  7 10  2  0
  9 12  1  0
 17 18  1  0
M  END
> <Source_Id>
C10315
CPD-8216
LMPK13040006

> <Synonyms>
Chrysophanol
 Chrysophanic acid
 1,8-Dihydroxy-3-methylanthraquinone
chrysophanol
LMPK13040006

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chrysophanol

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <MMDid>
7310

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   12.9930   -6.5740    0.0000 C   0  0
   12.9895   -7.4016    0.0000 C   0  0
   12.2758   -6.1602    0.0000 C   0  0
   13.7137   -6.1637    0.0000 C   0  0
   13.7068   -7.8223    0.0000 C   0  0
   12.2758   -7.8189    0.0000 C   0  0
   12.2792   -5.3326    0.0000 O   0  0
   11.5551   -6.5740    0.0000 C   0  0
   14.4309   -6.5809    0.0000 C   0  0
   13.7171   -5.3361    0.0000 O   0  0
   14.4240   -7.4051    0.0000 C   0  0
   13.7033   -8.6499    0.0000 O   0  0
   11.5551   -7.4016    0.0000 C   0  0
   11.5551   -4.9120    0.0000 C   0  0  2  0  0  0
   15.1516   -6.1740    0.0000 C   0  0
   15.1344   -7.8292    0.0000 C   0  0
   11.5516   -4.0809    0.0000 O   0  0
   10.8413   -5.3326    0.0000 C   0  0  1  0  0  0
   15.8585   -6.5913    0.0000 C   0  0
   15.1585   -5.3464    0.0000 O   0  0
   15.8516   -7.4189    0.0000 C   0  0
   10.8309   -3.6740    0.0000 C   0  0  1  0  0  0
   10.1206   -4.9189    0.0000 C   0  0  2  0  0  0
   10.8447   -6.1602    0.0000 O   0  0
   16.5654   -7.8430    0.0000 C   0  0
   10.1137   -4.0878    0.0000 C   0  0  2  0  0  0
   10.8275   -2.8430    0.0000 C   0  0
    9.4068   -5.3395    0.0000 O   0  0
    9.3999   -3.6809    0.0000 O   0  0
   10.1113   -2.4334    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 21 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  1  1
 26 29  1  6
  8 13  1  0
  9 11  2  0
 19 21  1  0
 23 26  1  0
 27 30  1  0
M  END
> <Source_Id>
C10316
LMPK13040007

> <Synonyms>
Chrysophanol 8-O-beta-D-glucoside
 Chrysophanol 8-glucoside
LMPK13040007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chrysophanol 8-O-beta-D-glucoside

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1

> <MMDid>
7311

> <Molecular_Formula>
C21H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.110735

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -0.8931    0.3345    0.0000 C   0  0
   -0.8897   -0.4931    0.0000 C   0  0
   -1.6828    0.5897    0.0000 C   0  0  2  0  0  0
   -0.1690    0.7483    0.0000 C   0  0
   -0.1690   -0.9103    0.0000 C   0  0
   -1.6793   -0.7552    0.0000 O   0  0
   -2.1655   -0.0828    0.0000 C   0  0  3  0  0  0
   -2.4035    1.0035    0.0000 C   0  0
   -1.2690    1.3103    0.0000 C   0  0
    0.5448    0.3345    0.0000 C   0  0
   -0.1690    1.5759    0.0000 C   0  0
    0.5414   -0.4931    0.0000 C   0  0
   -0.1690   -1.7414    0.0000 O   0  0
   -2.9931   -0.0862    0.0000 O   0  0
   -3.1207    0.5897    0.0000 C   0  0
    1.2655    0.7448    0.0000 C   0  0
    1.2586   -0.9138    0.0000 C   0  0
   -3.8310    1.0035    0.0000 C   0  0
    1.9828    0.3276    0.0000 C   0  0
    1.2690    1.5724    0.0000 O   0  0
    1.9793   -0.5000    0.0000 C   0  0
    1.2552   -1.7414    0.0000 O   0  0
    2.7034    0.7379    0.0000 O   0  0
    2.6931   -0.9138    0.0000 C   0  0
    3.4069   -0.4966    0.0000 C   0  0
    2.6931   -1.7448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  4
  8 15  1  0
 10 16  1  0
 12 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
  6  7  1  0
 10 12  2  0
 19 21  2  0
M  END
> <Source_Id>
C10317

> <Synonyms>
Coleone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coleone A

> <Canonical_Smiles>
CC(C)C1=C(O)C(=O)c2c(C)c3c(OC(O)[C@]3(C)CC=C)c(O)c2C1=O

> <MMDid>
7312

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 71 79  0  0  0  0            999 V2000
   -1.1345   -0.1207    0.0000 C   0  0
   -1.1276    0.5483    0.0000 C   0  0
   -0.5552   -0.4655    0.0000 C   0  0
   -1.7207   -0.4517    0.0000 C   0  0
   -0.5414    0.8793    0.0000 C   0  0
   -1.7035    0.8897    0.0000 C   0  0
    0.0310   -0.1310    0.0000 C   0  0
   -0.5586   -1.1414    0.0000 C   0  0
   -2.2966   -0.1103    0.0000 C   0  0
   -1.7276   -1.1276    0.0000 O   0  0
    0.0414    0.5414    0.0000 C   0  0
   -0.5414    1.5552    0.0000 C   0  0
   -2.2897    0.5621    0.0000 C   0  0
   -1.6965    1.5655    0.0000 O   0  0
    0.6172   -0.4724    0.0000 C   0  0
   -0.5586    0.2103    0.0000 O   0  0
    0.0241   -1.4828    0.0000 C   0  0
   -1.1448   -1.4759    0.0000 O   0  0
   -2.8793   -0.4483    0.0000 C   0  0
    0.6276    0.8793    0.0000 C   0  0
    0.6276    0.2034    0.0000 O   0  0
    0.0448    1.8931    0.0000 C   0  0
   -1.1241    1.8931    0.0000 O   0  0
   -2.8724    0.9000    0.0000 C   0  0
    0.6103   -1.1448    0.0000 C   0  0
    1.2034   -0.1414    0.0000 C   0  0
    0.0241   -2.1586    0.0000 O   0  0
   -3.4621   -0.1069    0.0000 C   0  0
   -2.8793   -1.1241    0.0000 C   0  0
    0.6276    1.5517    0.0000 C   0  0
    1.2103    0.5414    0.0000 C   0  0
    0.0448    2.5690    0.0000 O   0  0
   -3.4586    0.5690    0.0000 C   0  0
    1.1897   -1.4828    0.0000 C   0  0
    1.7828   -0.4828    0.0000 C   0  0
   -4.0517   -0.4448    0.0000 O   0  0
   -3.4621   -1.4586    0.0000 C   0  0
    1.2138    1.8897    0.0000 C   0  0
    1.7931    0.8759    0.0000 C   0  0
    1.7759   -1.1586    0.0000 C   0  0
    1.1793   -2.1586    0.0000 C   0  0
   -4.0517   -1.1241    0.0000 C   0  0  1  0  0  0
    1.7897    1.5483    0.0000 C   0  0
    1.2172    2.5621    0.0000 C   0  0
    2.3552   -1.5000    0.0000 O   0  0
    1.7586   -2.5035    0.0000 C   0  0
   -4.6379   -1.4586    0.0000 C   0  0
   -4.6379   -0.7828    0.0000 C   0  0
    2.3759    1.8793    0.0000 O   0  0
    1.8000    2.8897    0.0000 C   0  0
    2.3448   -2.1724    0.0000 C   0  0  1  0  0  0
   -5.2241   -1.1276    0.0000 C   0  0
    2.3793    2.5517    0.0000 C   0  0  1  0  0  0
    2.9276   -2.5207    0.0000 C   0  0
    2.3379   -2.8483    0.0000 C   0  0
   -5.8035   -1.4621    0.0000 C   0  0
    2.9690    2.8828    0.0000 C   0  0
    2.3759    3.2310    0.0000 C   0  0
    3.5034   -2.1793    0.0000 C   0  0
   -6.3897   -1.1310    0.0000 C   0  0
    3.5483    2.5448    0.0000 C   0  0
    4.0897   -2.5207    0.0000 C   0  0
   -6.9724   -1.4655    0.0000 C   0  0
   -6.3897   -0.4517    0.0000 C   0  0
    4.1345    2.8759    0.0000 C   0  0
    4.6724   -2.1793    0.0000 C   0  0
    4.7138    2.5345    0.0000 C   0  0
    5.2586   -2.5207    0.0000 C   0  0
    4.6724   -1.5035    0.0000 C   0  0
    5.3035    2.8655    0.0000 C   0  0
    4.7069    1.8586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  2  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 11 21  2  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  2  0
 15 26  1  0
 17 27  2  0
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 22 32  2  0
 24 33  2  0
 25 34  1  0
 26 35  2  0
 28 36  1  0
 29 37  2  0
 30 38  1  0
 31 39  2  0
 34 40  2  0
 34 41  1  0
 36 42  1  0
 38 43  2  0
 38 44  1  0
 40 45  1  0
 41 46  2  0
 42 47  1  1
 42 48  1  6
 43 49  1  0
 44 50  2  0
 45 51  1  0
 47 52  1  0
 49 53  1  0
 51 54  1  6
 51 55  1  1
 52 56  1  0
 53 57  1  1
 53 58  1  6
 54 59  1  0
 56 60  2  0
 57 61  1  0
 59 62  1  0
 60 63  1  0
 60 64  1  0
 61 65  1  0
 62 66  2  0
 65 67  2  0
 66 68  1  0
 66 69  1  0
 67 70  1  0
 67 71  1  0
  9 13  2  0
 17 25  1  0
 22 30  1  0
 28 33  1  0
 35 40  1  0
 37 42  1  0
 39 43  1  0
 46 51  1  0
 50 53  1  0
M  END
> <Source_Id>
C10318

> <Synonyms>
Conocurvone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Conocurvone

> <Canonical_Smiles>
CC(=CCC[C@@]1(C)Oc2ccc3C(=O)C(=C(O)C(=O)c3c2C=C1)C4=C(C(=O)c5c6C=C[C@@](C)(CCC=C(C)C)Oc6ccc5C4=O)C7=C(O)C(=O)c8c9C=C[C@@](C)(CCC=C(C)C)Oc9ccc8C7=O)C

> <MMDid>
7313

> <Molecular_Formula>
C60H56O11

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.382265

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    4.7159  -13.0158    0.0000 C   0  0  2  0  0  0
    4.7401  -13.8434    0.0000 N   0  0
    5.4918  -12.7365    0.0000 C   0  0
    3.9125  -12.7951    0.0000 C   0  0  2  0  0  0
    3.9677  -14.1331    0.0000 C   0  0
    5.5366  -14.0710    0.0000 C   0  0
    5.9987  -13.3883    0.0000 C   0  0
    5.4884  -11.9089    0.0000 C   0  0
    3.4504  -13.4883    0.0000 C   0  0
    3.9056  -11.9607    0.0000 O   0  0
    6.2022  -11.4917    0.0000 O   0  0
    6.9194  -11.9055    0.0000 C   0  0
    7.6366  -11.4883    0.0000 C   0  0  1  0  0  0
    6.9159  -12.7331    0.0000 O   0  0
    8.3504  -11.8986    0.0000 C   0  0  1  0  0  0
    3.1877  -11.5541    0.0000 C   0  0
    2.4767  -11.9725    0.0000 O   0  0
    3.1809  -10.7291    0.0000 C   0  0
    3.8920  -10.3107    0.0000 C   0  0
    2.4631  -10.3225    0.0000 C   0  0
    1.7520  -10.7409    0.0000 C   0  0
    8.3961  -10.9728    0.0000 O   0  0
    7.6490  -10.7236    0.0000 C   0  0
    8.3634  -10.3111    0.0000 C   0  0
    6.9345  -10.3111    0.0000 C   0  0
    7.6479   -9.9309    0.0000 O   0  0
    8.3510  -12.7236    0.0000 O   0  0
    9.0643  -11.4851    0.0000 C   0  0
 12 14  2  0
 13 15  1  0
  5  9  1  0
  6  7  1  0
 10 16  1  0
  1  2  1  1
 16 17  2  0
  1  3  1  0
 16 18  1  0
  1  4  1  0
 18 19  1  0
  2  5  1  0
 18 20  2  0
  2  6  1  0
 20 21  1  0
  3  7  2  0
 13 22  1  6
  3  8  1  0
 13 23  1  0
  4  9  1  0
 23 24  1  0
  4 10  1  6
 23 25  1  0
  8 11  1  0
 23 26  1  0
 11 12  1  0
 15 27  1  6
 12 13  1  0
 15 28  1  0
M  END
> <Source_Id>
C10319

> <Synonyms>
Heliosupine
 7-Angelyl-9-echimidinylheliotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heliosupine

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12

> <MMDid>
7314

> <Molecular_Formula>
C20H31NO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.210054

$$$$

  SciTegic01210910582D

 27 27  0  0  0  0            999 V2000
   -2.3310    0.1793    0.0000 C   0  0
   -1.6207    0.5897    0.0000 C   0  0
   -3.0483    0.5897    0.0000 C   0  0
   -2.3310   -0.6517    0.0000 C   0  0
   -0.9034    0.1828    0.0000 C   0  0  3  0  0  0
   -3.7690    0.1793    0.0000 C   0  0
   -3.0483    1.4207    0.0000 O   0  0
   -3.0483   -1.0690    0.0000 C   0  0
   -0.1862    0.5931    0.0000 C   0  0
   -0.9000   -0.6483    0.0000 O   0  0
   -3.7690   -0.6517    0.0000 C   0  0
   -4.4862    0.5897    0.0000 O   0  0
   -3.0483   -1.8966    0.0000 O   0  0
    0.5310    0.1862    0.0000 C   0  0
   -0.1793   -1.0621    0.0000 C   0  0
   -5.2035    0.1793    0.0000 C   0  0
    1.2448    0.6000    0.0000 C   0  0
    0.5379   -0.6414    0.0000 C   0  0
   -0.1759   -1.8897    0.0000 O   0  0
    1.9586    0.1897    0.0000 C   0  0
    2.6759    0.6034    0.0000 C   0  0
    3.3931    0.1931    0.0000 C   0  0
    4.1103    0.6069    0.0000 C   0  0
    4.8276    0.2000    0.0000 C   0  0
    5.5448    0.6103    0.0000 C   0  0
    6.2586    0.2034    0.0000 C   0  0
    6.9724    0.6138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  1  4
  6 11  2  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8 11  1  0
M  END
> <Source_Id>
C10320

> <Synonyms>
Cornudentanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cornudentanone

> <Canonical_Smiles>
CCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(=O)C

> <MMDid>
7315

> <Molecular_Formula>
C22H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.240625

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   -0.1759    0.0379    0.0000 C   0  0  2  0  0  0
   -0.2069   -0.7897    0.0000 N   0  0
    0.6207    0.2621    0.0000 C   0  0
   -0.9448    0.3207    0.0000 C   0  0  2  0  0  0
    0.5690   -1.0724    0.0000 C   0  0
   -1.0035   -1.0103    0.0000 C   0  0
    1.0828   -0.4276    0.0000 C   0  0
    1.0276    0.9793    0.0000 C   0  0
   -1.4586   -0.3207    0.0000 C   0  0
   -1.3655    1.0414    0.0000 O   0  0
    1.8552    0.9793    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  8 11  1  0
  5  7  1  0
  6  9  1  0
M  END
> <Source_Id>
C10321

> <Synonyms>
Heliotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heliotridine

> <Canonical_Smiles>
OCC1=CCN2CC[C@H](O)[C@@H]12

> <MMDid>
7316

> <Molecular_Formula>
C8H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.094629

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.3241   -0.5862    0.0000 C   0  0
    0.3207    0.2379    0.0000 C   0  0
   -0.3897   -1.0000    0.0000 C   0  0
    1.1069   -0.8414    0.0000 O   0  0
   -0.3897    0.6517    0.0000 C   0  0
    1.1069    0.4931    0.0000 C   0  0
   -1.1069   -0.5862    0.0000 C   0  0
   -0.3897   -1.8241    0.0000 O   0  0
    1.5931   -0.1724    0.0000 C   0  0
   -1.1035    0.2414    0.0000 C   0  0
   -0.3897    1.4759    0.0000 O   0  0
   -1.8931   -0.8414    0.0000 O   0  0
    2.3034    0.2414    0.0000 C   0  0
   -1.8897    0.4966    0.0000 C   0  0
   -2.3759   -0.1690    0.0000 C   0  0
    3.0138   -0.1690    0.0000 C   0  0
    2.3000    1.0690    0.0000 C   0  0
   -2.1414    1.2828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
  6  9  2  0
  7 10  2  0
 14 15  2  0
M  END
> <Source_Id>
C10322

> <Synonyms>
Cyperaquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyperaquinone

> <Canonical_Smiles>
CC(=C)c1oc2C(=O)c3occ(C)c3C(=O)c2c1

> <MMDid>
7317

> <Molecular_Formula>
C14H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05791

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.2724   -0.4276    0.0000 C   0  0
    0.4379   -0.0138    0.0000 C   0  0
   -0.9862   -0.0103    0.0000 C   0  0
   -0.2690   -1.2552    0.0000 C   0  0
    0.4483    0.8103    0.0000 C   0  0
    1.1483   -0.4345    0.0000 C   0  0
   -1.7069   -0.4241    0.0000 C   0  0
   -0.9828    0.8172    0.0000 C   0  0
   -0.9862   -1.6655    0.0000 C   0  0
    1.1655    1.2103    0.0000 C   0  0
   -0.2621    1.2241    0.0000 C   0  0
    1.8655   -0.0276    0.0000 C   0  0
    1.1379   -1.2621    0.0000 O   0  0
   -1.7069   -1.2552    0.0000 C   0  0
   -2.4241   -0.0069    0.0000 O   0  0
    1.8724    0.7931    0.0000 C   0  0
    1.1759    2.0414    0.0000 O   0  0
   -2.4241   -1.6690    0.0000 O   0  0
   -3.1448   -0.4241    0.0000 C   0  0
    2.5966    1.2000    0.0000 O   0  0
    3.3103    0.7793    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
 10 16  1  0
 10 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
  8 11  2  0
  9 14  1  0
 12 16  2  0
M  END
> <Source_Id>
C10323

> <Synonyms>
Cypripedin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cypripedin

> <Canonical_Smiles>
COC1=CC(=O)c2c(ccc3c(OC)c(O)ccc23)C1=O

> <MMDid>
7318

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    3.1702  -12.9866    0.0000 C   0  0  1  0  0  0
    3.9411  -12.7115    0.0000 C   0  0
    3.1977  -13.8059    0.0000 N   0  0
    2.3784  -12.7667    0.0000 C   0  0  2  0  0  0
    4.4473  -13.3514    0.0000 C   0  0
    3.9376  -11.8922    0.0000 C   0  0
    3.9859  -14.0293    0.0000 C   0  0
    2.4294  -14.0914    0.0000 C   0  0
    1.9240  -13.4549    0.0000 C   0  0
    2.3715  -11.9440    0.0000 O   0  0
    4.6466  -11.4792    0.0000 O   0  0
    5.3555  -11.8853    0.0000 C   0  0
    6.0685  -11.4758    0.0000 C   0  0  1  0  0  0
    5.3520  -12.7081    0.0000 O   0  0
    6.7740  -11.8819    0.0000 C   0  0  1  0  0  0
    6.0616  -10.6530    0.0000 C   0  0
    6.7706  -10.2400    0.0000 C   0  0
    5.3451  -10.2434    0.0000 C   0  0
    6.9197  -10.9436    0.0000 O   0  0
    7.4793  -11.4722    0.0000 C   0  0
    6.7922  -12.7611    0.0000 O   0  0
    7.4825  -13.1055    0.0000 C   0  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
  5  7  1  0
  8  9  1  0
 13 16  1  6
  1  2  1  1
  1  3  1  0
 16 17  1  0
 16 18  1  0
  1  4  1  0
 13 19  1  1
  2  5  2  0
 15 20  1  0
  2  6  1  0
 15 21  1  1
  3  7  1  0
 21 22  1  0
M  END
> <Source_Id>
C10324

> <Synonyms>
Heliotrine
 9-Heliotrylheliotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heliotrine

> <Canonical_Smiles>
CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12

> <MMDid>
7319

> <Molecular_Formula>
C16H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.188924

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -1.0552   -0.1690    0.0000 C   0  0
   -1.0517    0.6586    0.0000 C   0  0
   -0.3379   -0.5897    0.0000 C   0  0
   -1.7690   -0.5862    0.0000 C   0  0
   -0.3310    1.0690    0.0000 C   0  0
   -1.7690    1.0724    0.0000 C   0  0
    0.3828   -0.1759    0.0000 C   0  0
   -0.3414   -1.4172    0.0000 O   0  0
   -2.4897   -0.1690    0.0000 C   0  0
    0.3862    0.6552    0.0000 C   0  0
   -0.3276    1.9000    0.0000 O   0  0
   -2.4897    0.6586    0.0000 C   0  0
    1.0966   -0.5862    0.0000 C   0  0
    1.8069   -0.1690    0.0000 C   0  0
    2.5241   -0.5828    0.0000 C   0  0
    3.2414   -0.1655    0.0000 C   0  0
    2.5241   -1.4103    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C10325

> <Synonyms>
Deoxylapachol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxylapachol

> <Canonical_Smiles>
CC(=CCC1=CC(=O)c2ccccc2C1=O)C

> <MMDid>
7320

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    3.5315  -12.9902    0.0000 C   0  0  1  0  0  0
    4.3031  -12.7109    0.0000 C   0  0
    3.5590  -13.8137    0.0000 N   0  0
    2.7322  -12.7661    0.0000 C   0  0  1  0  0  0
    4.8059  -13.3592    0.0000 C   0  0
    4.2997  -11.8841    0.0000 C   0  0
    4.3480  -14.0413    0.0000 C   0  0
    2.7908  -14.0999    0.0000 C   0  0
    2.2701  -13.4551    0.0000 C   0  0
    2.7253  -11.9392    0.0000 O   0  0
    5.0128  -11.4710    0.0000 O   0  0
    5.7224  -11.8806    0.0000 C   0  0
    6.4355  -11.4676    0.0000 C   0  0  1  0  0  0
    5.7190  -12.7040    0.0000 O   0  0
    7.1486  -11.8772    0.0000 C   0  0  2  0  0  0
    7.8582  -11.4607    0.0000 C   0  0
    7.1417  -12.7005    0.0000 O   0  0
    7.2176  -10.9787    0.0000 O   0  0
    6.4332  -10.6425    0.0000 C   0  0
    7.1417  -10.2268    0.0000 C   0  0
    5.7155  -10.2303    0.0000 C   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
  5  7  1  0
  8  9  1  0
 13 18  1  6
  1  2  1  1
 13 19  1  1
  1  3  1  0
  1  4  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C10326

> <Synonyms>
Indicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indicine

> <Canonical_Smiles>
CC(C)[C@@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <MMDid>
7321

> <Molecular_Formula>
C15H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.173274

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.3034    0.2655    0.0000 C   0  0
    0.2966   -0.5621    0.0000 C   0  0
   -0.4138    0.6793    0.0000 C   0  0
    1.0241    0.6690    0.0000 C   0  0
   -0.4207   -0.9793    0.0000 C   0  0
    1.0103   -0.9828    0.0000 C   0  0
   -1.1310    0.2724    0.0000 C   0  0
   -0.4103    1.5103    0.0000 O   0  0
    1.7379    0.2517    0.0000 C   0  0
    1.0310    1.5000    0.0000 O   0  0
   -1.1345   -0.5586    0.0000 C   0  0
   -0.4207   -1.8069    0.0000 O   0  0
    1.7310   -0.5759    0.0000 C   0  0
   -1.8483    0.6828    0.0000 C   0  0
    2.4552    0.6586    0.0000 C   0  0
   -1.8483   -0.9759    0.0000 C   0  0
   -2.5690    0.2724    0.0000 C   0  0
    3.1724    0.2379    0.0000 O   0  0
   -2.5690   -0.5586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
  7 11  2  0
  9 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10327

> <Synonyms>
Digiferrugineol
 1-Hydroxy-2-hydroxymethylanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Digiferrugineol

> <Canonical_Smiles>
OCc1ccc2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7322

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   12.0142   -8.8935    0.0000 C   0  0  2  0  0  0
   11.3142   -8.4866    0.0000 C   0  0  1  0  0  0
   12.0246   -9.5246    0.0000 N   0  0
   12.7211   -8.4970    0.0000 C   0  0
   10.6522   -9.1970    0.0000 C   0  0
   11.3142   -7.6763    0.0000 O   0  0
   11.2659   -9.9039    0.0000 C   0  0
   12.7659   -9.9039    0.0000 C   0  0
   13.3315   -9.1970    0.0000 C   0  0
   12.7211   -7.6797    0.0000 C   0  0
   10.6073   -7.2728    0.0000 C   0  0
   13.4315   -7.2797    0.0000 O   0  0
   10.6073   -6.4556    0.0000 C   0  0
    9.9073   -7.6797    0.0000 O   0  0
   13.4349   -6.4590    0.0000 C   0  0
   11.3142   -6.0487    0.0000 C   0  0
    9.9073   -6.0487    0.0000 C   0  0
   12.7280   -6.0522    0.0000 C   0  0  2  0  0  0
   14.1384   -6.0487    0.0000 O   0  0
   12.0246   -6.4556    0.0000 C   0  0  2  0  0  0
   12.3142   -5.3418    0.0000 C   0  0
   12.9418   -5.2625    0.0000 O   0  0
   12.0211   -7.2728    0.0000 C   0  0
    9.9097   -5.2237    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  1  6
 18 22  1  1
 20 23  1  6
  5  7  1  0
  8  9  1  0
 18 20  1  0
 17 24  1  0
M  END
> <Source_Id>
C10328

> <Synonyms>
Integerrimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Integerrimine

> <Canonical_Smiles>
C\C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7323

> <Molecular_Formula>
C18H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.173274

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.4172    0.3724    0.0000 C   0  0
    0.4103   -0.4552    0.0000 C   0  0
   -0.3000    0.7897    0.0000 C   0  0
    1.1379    0.7793    0.0000 C   0  0
   -0.3069   -0.8690    0.0000 C   0  0
    1.1241   -0.8759    0.0000 C   0  0
   -1.0207    0.3793    0.0000 C   0  0
   -0.2966    1.6172    0.0000 O   0  0
    1.8517    0.3586    0.0000 C   0  0
    1.1448    1.6069    0.0000 O   0  0
   -1.0241   -0.4517    0.0000 C   0  0
   -0.3069   -1.7000    0.0000 O   0  0
    1.8448   -0.4655    0.0000 C   0  0
    1.1172   -1.7069    0.0000 O   0  0
   -1.7310    0.7931    0.0000 C   0  0
    2.5724    0.7655    0.0000 C   0  0
   -1.7310   -0.8655    0.0000 C   0  0
   -2.4517    0.3793    0.0000 C   0  0
   -2.4517   -0.4517    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 15 18  2  0
 17 19  2  0
  7 11  2  0
  9 13  1  0
 18 19  1  0
M  END
> <Source_Id>
C10329

> <Synonyms>
1,4-Dihydroxy-2-methylanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Dihydroxy-2-methylanthraquinone

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7324

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    1.8982   -2.4861    0.0000 C   0  0  1  0  0  0
    2.6740   -2.2068    0.0000 C   0  0
    1.9257   -3.3137    0.0000 N   0  0
    1.0947   -2.2620    0.0000 C   0  0  1  0  0  0
    3.1809   -2.8551    0.0000 C   0  0
    2.6706   -1.3758    0.0000 C   0  0
    2.7189   -3.5413    0.0000 C   0  0
    1.1533   -3.5999    0.0000 C   0  0
    0.6326   -2.9551    0.0000 C   0  0
    1.0878   -1.4309    0.0000 O   0  0
    3.3878   -0.9585    0.0000 O   0  0
    4.1016   -1.3723    0.0000 C   0  0
    4.8189   -0.9551    0.0000 C   0  0  2  0  0  0
    4.0982   -2.1999    0.0000 O   0  0
    5.5361   -1.3689    0.0000 C   0  0  1  0  0  0
    6.2499   -0.9482    0.0000 C   0  0
    5.5292   -2.1964    0.0000 O   0  0
    5.6426   -0.4662    0.0000 O   0  0
    4.8153   -0.1261    0.0000 C   0  0
    5.5292    0.2898    0.0000 C   0  0
    4.0947    0.2863    0.0000 C   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  1
  5  7  1  0
  8  9  1  0
 13 18  1  1
  1  2  1  1
 13 19  1  6
  1  3  1  0
  1  4  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C10330

> <Synonyms>
Intermedine
 9-(+)-Trachelanthylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Intermedine

> <Canonical_Smiles>
CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <MMDid>
7325

> <Molecular_Formula>
C15H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.173274

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    0.7172    0.2103    0.0000 C   0  0
    0.0000    0.6207    0.0000 C   0  0
    0.7138   -0.6207    0.0000 C   0  0
    1.4379    0.6207    0.0000 O   0  0
   -0.7207    0.2103    0.0000 C   0  0
    0.0034    1.4517    0.0000 O   0  0
    0.0000   -1.0379    0.0000 C   0  0
    2.1552    0.2034    0.0000 C   0  0
   -0.7207   -0.6207    0.0000 C   0  0
   -1.4379    0.6207    0.0000 O   0  0
    0.0034   -1.8655    0.0000 O   0  0
   -2.1552    0.2103    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C10331

> <Synonyms>
2,6-Dimethoxybenzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dimethoxybenzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C=C(OC)C1=O

> <MMDid>
7326

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   -0.2552    0.1483    0.0000 C   0  0
    0.4621   -0.2655    0.0000 C   0  0
   -0.9759   -0.2621    0.0000 C   0  0
   -0.2517    0.9793    0.0000 C   0  0
    1.1793    0.1448    0.0000 C   0  0
    0.4552   -1.0966    0.0000 C   0  0
   -1.6897    0.1552    0.0000 C   0  0
   -0.9793   -1.0897    0.0000 O   0  0
   -0.9690    1.3966    0.0000 C   0  0
    1.8931   -0.2724    0.0000 C   0  0
    1.1793    0.9724    0.0000 O   0  0
    1.1690   -1.5138    0.0000 C   0  0
   -0.2690   -1.5069    0.0000 C   0  0
   -1.6862    0.9828    0.0000 C   0  0
   -2.4000   -0.2586    0.0000 C   0  0
   -0.9655    2.2276    0.0000 O   0  0
    1.8897   -1.1000    0.0000 C   0  0
    2.6138    0.1345    0.0000 C   0  0
   -2.4000    1.4000    0.0000 C   0  0
   -3.1207    0.1552    0.0000 C   0  0
    2.6069   -1.5172    0.0000 C   0  0
    3.3276   -0.2793    0.0000 C   0  0
    2.6172    0.9655    0.0000 O   0  0
   -3.1207    0.9828    0.0000 C   0  0
   -2.4000    2.2310    0.0000 O   0  0
   -3.8414   -0.2586    0.0000 C   0  0
    3.3241   -1.1069    0.0000 C   0  0
    2.6034   -2.3483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  9 16  2  0
 10 17  2  0
 10 18  1  0
 14 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 21 28  2  0
  9 14  1  0
 12 17  1  0
 20 24  1  0
 22 27  2  0
M  END
> <Source_Id>
C10332

> <Synonyms>
Diospyrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diospyrin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c3c(C)cc4C(=O)C=CC(=O)c4c3O

> <MMDid>
7327

> <Molecular_Formula>
C22H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.07904

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    5.3990  -13.1922    0.0000 C   0  0  1  0  0  0
    5.4094  -13.8198    0.0000 N   0  0
    4.6990  -12.7819    0.0000 C   0  0  1  0  0  0
    6.1059  -12.7922    0.0000 C   0  0
    4.6508  -14.2026    0.0000 C   0  0
    6.1508  -14.2026    0.0000 C   0  0
    5.4025  -14.6440    0.0000 O   0  0
    4.0404  -13.4957    0.0000 C   0  0
    4.6865  -11.9708    0.0000 O   0  0
    6.7197  -13.4957    0.0000 C   0  0
    6.1059  -11.9784    0.0000 C   0  0
    3.9921  -11.5681    0.0000 C   0  0
    6.8163  -11.5750    0.0000 O   0  0
    3.9921  -10.7543    0.0000 C   0  0
    3.2921  -11.9784    0.0000 O   0  0
    6.8197  -10.7578    0.0000 C   0  0
    4.6990  -10.3440    0.0000 C   0  0
    3.2921  -10.3440    0.0000 C   0  0
    6.1128  -10.3474    0.0000 C   0  0  2  0  0  0
    7.5232  -10.3440    0.0000 O   0  0
    5.4094  -10.7543    0.0000 C   0  0  2  0  0  0
    2.5818  -10.7543    0.0000 C   0  0
    5.6990   -9.6371    0.0000 C   0  0
    6.3266   -9.5578    0.0000 O   0  0
    5.4096  -11.5793    0.0000 C   0  0
    4.8503   -9.6377    0.0000 O   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4 10  2  0
  4 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  6
 19 24  1  1
  5  8  1  0
  6 10  1  0
 19 21  1  0
  3  9  1  1
 21 25  1  6
  1  2  1  0
 23 26  1  0
M  END
> <Source_Id>
C10333

> <Synonyms>
Isatidine
 Retrorsine N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isatidine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7328

> <Molecular_Formula>
C18H25NO7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.163104

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    1.1483    0.1414    0.0000 C   0  0
    1.1379   -0.6862    0.0000 C   0  0
    1.9379    0.3862    0.0000 C   0  0  1  0  0  0
    0.4345    0.5586    0.0000 C   0  0
    0.4172   -1.0966    0.0000 C   0  0
    1.9207   -0.9552    0.0000 O   0  0
    2.4138   -0.2931    0.0000 C   0  0  1  0  0  0
    2.4345    1.0517    0.0000 C   0  0
    1.5138    1.1103    0.0000 O   0  0
   -0.2862    0.1552    0.0000 C   0  0
    0.4414    1.3897    0.0000 O   0  0
   -0.2931   -0.6724    0.0000 C   0  0
    3.2103   -0.0483    0.0000 O   0  0
    3.2207    0.7828    0.0000 C   0  0  1  0  0  0
   -1.0035    0.5690    0.0000 C   0  0
   -1.0103   -1.0897    0.0000 C   0  0
    3.9000    1.2621    0.0000 O   0  0
   -1.7241    0.1586    0.0000 C   0  0
   -1.0000    1.4000    0.0000 O   0  0
   -1.7276   -0.6690    0.0000 C   0  0
   -1.0138   -1.9172    0.0000 O   0  0
   -2.4414    0.5724    0.0000 C   0  0
   -2.4414   -1.0862    0.0000 C   0  0
   -3.1552    0.1586    0.0000 C   0  0
   -2.4379    1.4034    0.0000 O   0  0
   -3.1552   -0.6690    0.0000 C   0  0
   -2.4379   -1.9138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  6
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
  6  7  1  0
 10 12  2  0
 13 14  1  0
 18 20  2  0
 24 26  1  0
M  END
> <Source_Id>
C10334

> <Synonyms>
Dothistromin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dothistromin

> <Canonical_Smiles>
O[C@H]1C[C@]2(O)[C@H](O1)Oc3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23

> <MMDid>
7329

> <Molecular_Formula>
C18H12O9

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.048135

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.3379   -0.3000    0.0000 C   0  0
   -0.3345    0.5276    0.0000 C   0  0
    0.3793   -0.7207    0.0000 C   0  0
   -1.0517   -0.7172    0.0000 C   0  0
    0.3862    0.9379    0.0000 C   0  0
   -1.0517    0.9414    0.0000 C   0  0
    1.1000   -0.3069    0.0000 C   0  0
    0.3759   -1.5483    0.0000 O   0  0
   -1.7690   -0.3000    0.0000 C   0  0
   -1.0483   -1.5448    0.0000 O   0  0
    1.1035    0.5241    0.0000 C   0  0
    0.3897    1.7690    0.0000 O   0  0
   -1.7690    0.5276    0.0000 C   0  0
    1.8138   -0.7241    0.0000 O   0  0
    1.8207    0.9310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 11 15  1  0
  7 11  2  0
  9 13  1  0
M  END
> <Source_Id>
C10335

> <Synonyms>
Droserone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Droserone

> <Canonical_Smiles>
CC1=C(O)C(=O)c2c(O)cccc2C1=O

> <MMDid>
7330

> <Molecular_Formula>
C11H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.04226

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    6.1419  -12.7788    0.0000 C   0  0  2  0  0  0
    5.3419  -12.5512    0.0000 C   0  0  1  0  0  0
    6.1695  -13.6064    0.0000 N   0  0
    6.9212  -12.4926    0.0000 C   0  0
    4.8833  -13.2443    0.0000 C   0  0
    5.4040  -13.8926    0.0000 C   0  0
    6.9661  -13.8339    0.0000 C   0  0
    7.4316  -13.1477    0.0000 C   0  0
    6.9178  -11.6650    0.0000 C   0  0
    7.6350  -11.2512    0.0000 O   0  0
    5.3347  -11.7191    0.0000 O   0  0
    4.6212  -11.3064    0.0000 C   0  0
    3.9064  -11.7182    0.0000 O   0  0
    4.6220  -10.4814    0.0000 C   0  0  2  0  0  0
    3.9079  -10.0682    0.0000 C   0  0  1  0  0  0
    5.3368  -10.0695    0.0000 C   0  0
    5.3923  -10.8475    0.0000 O   0  0
    6.0509  -10.4827    0.0000 C   0  0
    5.3376   -9.2445    0.0000 C   0  0
    3.9086   -9.2432    0.0000 C   0  0
    3.1930  -10.4801    0.0000 O   0  0
  7  8  1  0
  2 11  1  1
  1  2  1  0
 11 12  1  0
  1  3  1  1
 12 13  2  0
  1  4  1  0
 12 14  1  0
  2  5  1  0
 14 15  1  0
  3  6  1  0
 14 16  1  6
  3  7  1  0
 14 17  1  1
  4  8  2  0
 16 18  1  0
  4  9  1  0
 16 19  1  0
  9 10  1  0
 15 20  1  0
  5  6  1  0
 15 21  1  6
M  END
> <Source_Id>
C10336

> <Synonyms>
Isolycopsamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isolycopsamine

> <Canonical_Smiles>
CC(C)[C@@](O)([C@@H](C)O)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12

> <MMDid>
7331

> <Molecular_Formula>
C15H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.173274

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.1310   -0.4828    0.0000 C   0  0
    0.5862   -0.0690    0.0000 C   0  0
   -0.8414   -0.0621    0.0000 C   0  0
    0.0414   -1.2931    0.0000 O   0  0
    1.2034   -0.6241    0.0000 C   0  0
    0.5897    0.7552    0.0000 C   0  0
   -0.8379    0.7621    0.0000 C   0  0
   -1.5517   -0.4759    0.0000 C   0  0
    0.8655   -1.3793    0.0000 C   0  0  3  0  0  0
    1.9138   -1.0345    0.0000 C   0  0
    1.9138   -0.2034    0.0000 C   0  0
   -0.1241    1.1724    0.0000 C   0  0
    1.3069    1.1655    0.0000 O   0  0
   -1.5517    1.1759    0.0000 C   0  0
   -2.2655   -0.0621    0.0000 C   0  0
    1.2759   -2.0966    0.0000 C   0  0
   -0.1207    1.9966    0.0000 O   0  0
   -2.2655    0.7621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  4
 12 17  2  0
 14 18  2  0
  5  9  1  0
  7 12  1  0
 15 18  1  0
M  END
> <Source_Id>
C10337

> <Synonyms>
Dunnione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dunnione

> <Canonical_Smiles>
CC1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C

> <MMDid>
7332

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    1.4034   -0.1138    0.0000 C   0  0
    0.6897    0.2966    0.0000 C   0  0
    1.4000   -0.9448    0.0000 C   0  0
    2.1241    0.2931    0.0000 C   0  0
   -0.0276   -0.1138    0.0000 C   0  0
    0.6931    1.1276    0.0000 O   0  0
    0.6897   -1.3621    0.0000 C   0  0
    2.1172   -1.3655    0.0000 C   0  0
    2.8414   -0.1207    0.0000 C   0  0
    2.1276    1.1241    0.0000 O   0  0
   -0.7448    0.2966    0.0000 C   0  0  2  0  0  0
   -0.0276   -0.9448    0.0000 C   0  0
   -0.0276    1.5448    0.0000 C   0  0
    0.6931   -2.1897    0.0000 O   0  0
    2.8379   -0.9517    0.0000 C   0  0
    2.1138   -2.1931    0.0000 O   0  0
   -1.4621   -0.1103    0.0000 C   0  0
   -0.7448    1.1276    0.0000 O   0  0
   -2.1793    0.3000    0.0000 C   0  0
   -1.4621    1.5414    0.0000 C   0  0
   -2.8966   -0.1069    0.0000 C   0  0
   -2.1793    1.1276    0.0000 C   0  0
   -1.4621    2.3724    0.0000 O   0  0
   -3.6138    0.3069    0.0000 C   0  0
   -2.8966   -0.9379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
 11 17  1  0
 11 18  1  6
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 21 25  1  0
  7 12  2  0
  9 15  2  0
M  END
> <Source_Id>
C10338

> <Synonyms>
Echinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echinone

> <Canonical_Smiles>
COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(=O)C

> <MMDid>
7333

> <Molecular_Formula>
C19H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.12599

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   11.5008   -8.7898    0.0000 C   0  0  2  0  0  0
   10.7973   -8.3794    0.0000 C   0  0  1  0  0  0
   11.4939   -7.9622    0.0000 O   0  0
   11.5008   -9.6036    0.0000 C   0  0
   12.2076   -8.3794    0.0000 C   0  0
   10.0870   -8.7898    0.0000 C   0  0
   12.2076  -10.0105    0.0000 O   0  0
   10.7973  -10.0139    0.0000 O   0  0
   12.9180   -8.7898    0.0000 C   0  0  2  0  0  0
   12.2076  -10.8174    0.0000 C   0  0  1  0  0  0
   13.6180   -8.3829    0.0000 C   0  0  1  0  0  0
   12.9145   -9.6036    0.0000 C   0  0
   12.9076  -11.2243    0.0000 C   0  0  2  0  0  0
   11.5456  -11.5311    0.0000 C   0  0
   14.3249   -8.7932    0.0000 C   0  0
   13.2076   -7.6725    0.0000 C   0  0
   13.8352   -7.5932    0.0000 O   0  0
   12.9180  -11.8553    0.0000 N   0  0
   13.6111  -10.8277    0.0000 C   0  0
   12.1594  -12.2380    0.0000 C   0  0
   14.3214   -9.6105    0.0000 O   0  0
   15.0283   -8.3794    0.0000 O   0  0
   13.6594  -12.2380    0.0000 C   0  0
   14.2249  -11.5311    0.0000 C   0  0
   13.6111  -10.0139    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
 10  7  1  1
  9 11  1  0
  9 12  1  6
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  6
 11 17  1  1
 13 18  1  1
 13 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  2  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
  2  3  1  6
 18 20  1  0
 21 25  1  0
 23 24  1  0
M  END
> <Source_Id>
C10339

> <Synonyms>
Jacobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jacobine

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@]1(C)O)[C@H]34

> <MMDid>
7334

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.7517    0.1897    0.0000 C   0  0
   -0.7552   -0.6379    0.0000 C   0  0
   -0.0310    0.6034    0.0000 C   0  0
   -1.4690    0.6069    0.0000 C   0  0
   -0.0379   -1.0517    0.0000 C   0  0
   -1.4690   -1.0517    0.0000 C   0  0
    0.6828    0.1862    0.0000 C   0  0
   -0.0276    1.4345    0.0000 O   0  0
   -2.1862    0.1897    0.0000 C   0  0
   -1.4655    1.4379    0.0000 O   0  0
    0.6759   -0.6414    0.0000 C   0  0
   -0.0379   -1.8828    0.0000 O   0  0
   -2.1862   -0.6379    0.0000 C   0  0
    1.4034    0.5931    0.0000 C   0  0  2  0  0  0
   -2.1828    1.8517    0.0000 C   0  0
    1.3862   -1.0586    0.0000 C   0  0
    2.1138    0.1724    0.0000 O   0  0
    1.4103    1.4241    0.0000 C   0  0
    2.1069   -0.6552    0.0000 C   0  0  1  0  0  0
    2.8241   -1.0724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  0
 19 20  1  1
  7 11  2  0
  9 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10340

> <Synonyms>
Eleutherin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eleutherin

> <Canonical_Smiles>
COc1cccc2C(=O)C3=C([C@@H](C)O[C@@H](C)C3)C(=O)c12

> <MMDid>
7335

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    4.3742  -13.2082    0.0000 C   0  0  2  0  0  0
    4.3984  -14.0275    0.0000 N   0  0
    5.1418  -12.9331    0.0000 C   0  0
    3.5792  -12.9883    0.0000 C   0  0  2  0  0  0
    3.6344  -14.3206    0.0000 C   0  0
    5.1866  -14.2585    0.0000 C   0  0
    5.6480  -13.5806    0.0000 C   0  0
    5.1384  -12.1103    0.0000 C   0  0
    3.1281  -13.6730    0.0000 C   0  0
    3.5723  -12.1655    0.0000 O   0  0
    5.8473  -11.7008    0.0000 O   0  0
    6.5561  -12.1069    0.0000 C   0  0
    7.2693  -11.6939    0.0000 C   0  0  2  0  0  0
    6.5569  -12.9296    0.0000 O   0  0
    7.9781  -12.1034    0.0000 C   0  0  1  0  0  0
    2.8586  -11.7631    0.0000 C   0  0
    2.1559  -12.1774    0.0000 O   0  0
    2.8517  -10.9465    0.0000 C   0  0
    3.5586  -10.5322    0.0000 C   0  0
    2.1422  -10.5441    0.0000 C   0  0
    1.4395  -10.9583    0.0000 C   0  0
    8.0763  -11.1092    0.0000 O   0  0
    7.2648  -10.8711    0.0000 C   0  0
    7.9712  -10.4615    0.0000 C   0  0
    6.5535  -10.4650    0.0000 C   0  0
    7.2589  -10.0518    0.0000 O   0  0
    8.6841  -11.6948    0.0000 C   0  0
    7.9951  -12.9659    0.0000 O   0  0
    8.7764  -13.3781    0.0000 C   0  0
 13 15  1  0
  5  9  1  0
  6  7  1  0
 10 16  1  0
  1  2  1  1
 16 17  2  0
  1  3  1  0
 16 18  1  0
  1  4  1  0
 18 19  1  0
  2  5  1  0
 18 20  2  0
  2  6  1  0
 20 21  1  0
  3  7  2  0
 13 22  1  1
  3  8  1  0
 13 23  1  6
  4  9  1  0
  4 10  1  6
  8 11  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 11 12  1  0
 15 27  1  0
 12 13  1  0
 15 28  1  1
 12 14  2  0
 28 29  1  0
M  END
> <Source_Id>
C10341

> <Synonyms>
Lasiocarpine
 7-Angelyl-9-lasiocarpylheliotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lasiocarpine

> <Canonical_Smiles>
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(=C/C)\C)[C@@H]12)C(C)(C)O

> <MMDid>
7336

> <Molecular_Formula>
C21H33NO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.225704

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -1.9103    0.0759    0.0000 C   0  0
   -2.6207    0.4862    0.0000 C   0  0
   -1.9103   -0.7552    0.0000 C   0  0
   -1.1966    0.4862    0.0000 C   0  0
   -3.3414    0.0759    0.0000 C   0  0
   -2.6207    1.3172    0.0000 O   0  0
   -2.6207   -1.1724    0.0000 C   0  0
   -1.1897   -1.1724    0.0000 O   0  0
   -0.4793    0.0793    0.0000 C   0  0
   -3.3414   -0.7552    0.0000 C   0  0
   -4.0621    0.4862    0.0000 O   0  0
   -2.6207   -2.0000    0.0000 O   0  0
    0.2379    0.4897    0.0000 C   0  0
    0.9552    0.0828    0.0000 C   0  0
    1.6690    0.4966    0.0000 C   0  0
    2.3862    0.0862    0.0000 C   0  0
    3.1034    0.5000    0.0000 C   0  0
    3.8172    0.0897    0.0000 C   0  0
    4.5345    0.5034    0.0000 C   0  0
    5.2483    0.0966    0.0000 C   0  0
    5.9655    0.5069    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 10  1  0
M  END
> <Source_Id>
C10342

> <Synonyms>
Embelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Embelin

> <Canonical_Smiles>
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

> <MMDid>
7337

> <Molecular_Formula>
C17H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.18311

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.7207    0.3345    0.0000 C   0  0
    0.7138   -0.4931    0.0000 C   0  0
    0.0034    0.7483    0.0000 C   0  0
    1.4414    0.7379    0.0000 C   0  0
   -0.0034   -0.9103    0.0000 C   0  0
    1.4276   -0.9172    0.0000 C   0  0
   -0.7172    0.3379    0.0000 C   0  0
    0.0069    1.5759    0.0000 O   0  0
    2.1552    0.3207    0.0000 C   0  0
    1.4483    1.5655    0.0000 O   0  0
   -0.7207   -0.4897    0.0000 C   0  0
   -0.0034   -1.7379    0.0000 O   0  0
    2.1483   -0.5069    0.0000 C   0  0
   -1.4310    0.7517    0.0000 C   0  0
   -1.4310   -0.9069    0.0000 C   0  0
    2.8586   -0.9310    0.0000 C   0  0
   -2.1517    0.3379    0.0000 C   0  0
   -1.4310    1.5793    0.0000 O   0  0
   -2.1517   -0.4897    0.0000 C   0  0
   -2.8724   -0.9069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 19 20  1  0
  7 11  2  0
  9 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10343
CPD-8215
LMPK13040008

> <Synonyms>
Emodin
emodin
LMPK13040008

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Emodin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

> <MMDid>
7338

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   18.5242  -14.0943    0.0000 C   0  0  1  0  0  0
   19.1803  -13.5983    0.0000 O   0  0
   18.9050  -12.8220    0.0000 C   0  0
   18.0820  -12.8435    0.0000 C   0  0  2  0  0  0
   17.8488  -13.6307    0.0000 C   0  0  1  0  0  0
   14.9282  -15.1619    0.0000 C   0  0  2  0  0  0
   14.9558  -15.9893    0.0000 N   0  0
   15.7040  -14.8756    0.0000 C   0  0
   14.1281  -14.9343    0.0000 C   0  0  1  0  0  0
   14.1833  -16.2755    0.0000 C   0  0
   15.7523  -16.2169    0.0000 C   0  0
   16.2143  -15.5307    0.0000 C   0  0
   15.7005  -14.0480    0.0000 C   0  0
   13.6661  -15.6273    0.0000 C   0  0
   14.1212  -14.1031    0.0000 O   0  0
   16.4178  -13.6342    0.0000 O   0  0
   17.1351  -14.0445    0.0000 C   0  0
   17.1282  -14.8722    0.0000 O   0  0
   13.4075  -13.6966    0.0000 C   0  0
   12.6923  -14.1150    0.0000 O   0  0
   13.4007  -12.8716    0.0000 C   0  0
   14.1075  -12.4532    0.0000 C   0  0
   12.6786  -12.4651    0.0000 C   0  0
   11.9677  -12.8835    0.0000 C   0  0
   18.5442  -14.9150    0.0000 C   0  0
   19.3687  -12.1425    0.0000 O   0  0
   17.5794  -12.1893    0.0000 C   0  0
   17.1801  -13.1759    0.0000 O   0  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  1  0
  9 15  1  1
 13 16  1  0
 16 17  1  0
  5 17  1  6
 17 18  2  0
 10 14  1  0
 11 12  1  0
  2  3  1  0
 15 19  1  0
  3  4  1  0
 19 20  2  0
  4  5  1  0
 19 21  1  0
  5  1  1  0
 21 22  1  0
 21 23  2  0
  1  2  1  0
 23 24  1  0
  6  7  1  1
  1 25  1  6
  6  8  1  0
  3 26  2  0
  6  9  1  0
  4 27  1  6
  7 10  1  0
  5 28  1  1
M  END
> <Source_Id>
C10344

> <Synonyms>
Latifoline
 (+)-Latifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Latifoline

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@]3(O)[C@@H](C)OC(=O)[C@H]3C)[C@H]12

> <MMDid>
7339

> <Molecular_Formula>
C20H27NO7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.178754

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   12.7807   -8.6995    0.0000 C   0  0
   12.7773   -9.5305    0.0000 C   0  0
   12.0669   -8.2891    0.0000 C   0  0
   13.5014   -8.2891    0.0000 C   0  0
   13.4945   -9.9477    0.0000 C   0  0
   12.0669   -9.9443    0.0000 C   0  0
   12.0669   -7.4581    0.0000 O   0  0
   11.3462   -8.6995    0.0000 C   0  0
   14.2186   -8.7064    0.0000 C   0  0
   13.5049   -7.4615    0.0000 O   0  0
   14.2118   -9.5339    0.0000 C   0  0
   13.4945  -10.7788    0.0000 O   0  0
   11.3462   -9.5305    0.0000 C   0  0
   11.3462   -7.0374    0.0000 C   0  0  2  0  0  0
   14.9393   -8.2995    0.0000 C   0  0
   14.9255   -9.9546    0.0000 C   0  0
   10.6255   -9.9477    0.0000 O   0  0
   11.3393   -6.2098    0.0000 O   0  0
   10.6290   -7.4581    0.0000 C   0  0  1  0  0  0
   15.6497   -8.7201    0.0000 C   0  0
   14.9462   -7.4719    0.0000 O   0  0
   15.6393   -9.5443    0.0000 C   0  0
   10.6186   -5.7995    0.0000 C   0  0  1  0  0  0
    9.9083   -7.0443    0.0000 C   0  0  2  0  0  0
   10.6324   -8.2857    0.0000 O   0  0
   16.3566   -9.9684    0.0000 C   0  0
    9.9048   -6.2167    0.0000 C   0  0  2  0  0  0
   10.6152   -4.9719    0.0000 C   0  0
    9.1945   -7.4650    0.0000 O   0  0
    9.1876   -5.8064    0.0000 O   0  0
    9.8991   -4.5623    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  1  0
 19 24  1  0
 19 25  1  6
 22 26  1  0
 23 27  1  0
 23 28  1  1
 24 29  1  1
 27 30  1  6
  8 13  1  0
  9 11  2  0
 20 22  1  0
 24 27  1  0
 28 31  1  0
M  END
> <Source_Id>
C10345
LMPK13040009

> <Synonyms>
Emodin 8-glucoside
LMPK13040009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Emodin 8-glucoside

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3C(=O)c2c1

> <MMDid>
7340

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
    0.8138   -0.4621    0.0000 C   0  0
    0.8172    0.3655    0.0000 C   0  0
    1.5310   -0.8828    0.0000 C   0  0
    0.1000   -0.8793    0.0000 C   0  0
    1.5379    0.7759    0.0000 C   0  0
    0.1000    0.7793    0.0000 C   0  0
    2.2448   -0.4655    0.0000 C   0  0
    1.5276   -1.7103    0.0000 O   0  0
   -0.6207   -0.4621    0.0000 C   0  0
    2.2552    0.3586    0.0000 C   0  0
    1.5414    1.6035    0.0000 O   0  0
   -0.6207    0.3655    0.0000 C   0  0
    0.1000    1.6069    0.0000 O   0  0
    2.9552   -0.8897    0.0000 C   0  0
   -1.3379   -0.8793    0.0000 O   0  0
    2.9690    0.7655    0.0000 C   0  0
    3.6759   -0.4793    0.0000 C   0  0
   -2.0586   -0.4621    0.0000 C   0  0  1  0  0  0
    3.6828    0.3483    0.0000 C   0  0
    2.9759    1.5931    0.0000 O   0  0
    4.3897   -0.9034    0.0000 C   0  0
   -2.7724   -0.8828    0.0000 C   0  0  1  0  0  0
   -2.0621    0.3655    0.0000 O   0  0
   -3.4897   -0.4690    0.0000 C   0  0  1  0  0  0
   -2.7690   -1.7138    0.0000 O   0  0
   -2.7828    0.7759    0.0000 C   0  0  2  0  0  0
   -3.4931    0.3586    0.0000 C   0  0  2  0  0  0
   -4.2069   -0.8897    0.0000 O   0  0
   -2.7862    1.6035    0.0000 C   0  0
   -4.2172    0.7690    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 14 17  2  0
 18 15  1  1
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  0
 24 28  1  6
 26 29  1  6
 27 30  1  1
  7 10  2  0
  9 12  1  0
 17 19  1  0
 26 27  1  0
M  END
> <Source_Id>
C10346

> <Synonyms>
Frangulin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Frangulin A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7341

> <Molecular_Formula>
C21H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.110735

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    3.5232  -12.9944    0.0000 C   0  0  1  0  0  0
    4.2990  -12.7151    0.0000 C   0  0
    3.5507  -13.8220    0.0000 N   0  0
    2.7197  -12.7703    0.0000 C   0  0  1  0  0  0
    4.8059  -13.3634    0.0000 C   0  0
    4.2956  -11.8841    0.0000 C   0  0
    4.3439  -14.0496    0.0000 C   0  0
    2.7783  -14.1082    0.0000 C   0  0
    2.2576  -13.4634    0.0000 C   0  0
    5.0128  -11.4668    0.0000 O   0  0
    5.7266  -11.8806    0.0000 C   0  0
    6.4439  -11.4634    0.0000 C   0  0  2  0  0  0
    5.7232  -12.7082    0.0000 O   0  0
    7.1611  -11.8772    0.0000 C   0  0  2  0  0  0
    7.8749  -11.4599    0.0000 C   0  0
    7.1542  -12.7047    0.0000 O   0  0
    2.6826  -12.0135    0.0000 O   0  0
    7.2301  -11.0162    0.0000 O   0  0
    6.4400  -10.6348    0.0000 C   0  0
    7.1542  -10.2185    0.0000 C   0  0
    5.7197  -10.2220    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  6
  5  7  1  0
  8  9  1  0
  4 17  1  1
  1  2  1  1
 12 18  1  1
  1  3  1  0
 12 19  1  6
  1  4  1  0
  2  5  2  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C10347

> <Synonyms>
Lycopsamine
 9-Viridiflorylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycopsamine

> <Canonical_Smiles>
CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12

> <MMDid>
7342

> <Molecular_Formula>
C15H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.173274

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   -1.2966   -0.3310    0.0000 C   0  0  2  0  0  0
   -0.5172   -0.0483    0.0000 C   0  0  2  0  0  0
   -1.2690   -1.1586    0.0000 N   0  0
   -2.0966   -0.1103    0.0000 C   0  0
   -0.0069   -0.7034    0.0000 C   0  0  2  0  0  0
   -0.5207    0.7793    0.0000 C   0  0
   -0.4724   -1.3862    0.0000 C   0  0
   -2.0414   -1.4483    0.0000 C   0  0
   -2.5552   -0.8000    0.0000 C   0  0
    0.8207   -0.7000    0.0000 O   0  0
    0.1966    1.1931    0.0000 O   0  0
    0.9138    0.7862    0.0000 C   0  0
    1.6276    1.1966    0.0000 C   0  0
    0.9069   -0.0448    0.0000 O   0  0
    2.3448    0.7897    0.0000 C   0  0
    1.6241    2.0276    0.0000 C   0  0
    2.3414   -0.0414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C10348

> <Synonyms>
Macrophylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Macrophylline

> <Canonical_Smiles>
C\C=C(\C)/C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@H]12

> <MMDid>
7343

> <Molecular_Formula>
C13H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.152144

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
    0.6828   -0.1379    0.0000 C   0  0
    0.6862    0.6931    0.0000 C   0  0
    1.4000   -0.5552    0.0000 C   0  0
   -0.0310   -0.5517    0.0000 C   0  0
    1.4069    1.1035    0.0000 C   0  0
   -0.0310    1.1069    0.0000 C   0  0
    2.1172   -0.1414    0.0000 C   0  0
    1.3966   -1.3862    0.0000 O   0  0
   -0.7517   -0.1379    0.0000 C   0  0
    2.1241    0.6862    0.0000 C   0  0
    1.4103    1.9310    0.0000 O   0  0
   -0.7517    0.6931    0.0000 C   0  0
   -0.0276    1.9345    0.0000 O   0  0
    2.8276   -0.5621    0.0000 C   0  0
   -1.4690   -0.5517    0.0000 O   0  0
    2.8448    1.0931    0.0000 C   0  0
    3.5448   -0.1517    0.0000 C   0  0
   -2.1862   -0.1345    0.0000 C   0  0  1  0  0  0
    3.5517    0.6724    0.0000 C   0  0
    2.8517    1.9207    0.0000 O   0  0
    4.2586   -0.5759    0.0000 C   0  0
   -2.3552   -0.9448    0.0000 C   0  0  1  0  0  0
   -2.9000    0.2724    0.0000 O   0  0
   -3.1793   -1.0345    0.0000 C   0  0  2  0  0  0
   -1.8000   -1.5621    0.0000 O   0  0
   -3.5138   -0.2793    0.0000 C   0  0
   -3.9000   -0.6207    0.0000 C   0  0
   -3.5897   -1.7517    0.0000 O   0  0
   -4.6172   -1.0276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 14 17  2  0
 18 15  1  1
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  0
 24 27  1  1
 24 28  1  6
 27 29  1  0
  7 10  2  0
  9 12  1  0
 17 19  1  0
 24 26  1  0
M  END
> <Source_Id>
C10349

> <Synonyms>
Frangulin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Frangulin B

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3C(=O)c2c1

> <MMDid>
7344

> <Molecular_Formula>
C20H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.095085

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    0.1448   -1.5517    0.0000 C   0  0  2  0  0  0
   -0.6448   -1.3000    0.0000 C   0  0  1  0  0  0
    0.1448   -2.3759    0.0000 N   0  0
    0.8897   -1.2483    0.0000 C   0  0
   -1.1276   -1.9759    0.0000 C   0  0
   -0.5759   -0.4552    0.0000 O   0  0
   -0.6345   -2.6379    0.0000 C   0  0
    0.9241   -2.6310    0.0000 C   0  0
    1.4103   -1.9655    0.0000 C   0  0
    0.6759   -0.4517    0.0000 C   0  0
   -1.1552    0.1276    0.0000 C   0  0
    1.2621    0.1276    0.0000 O   0  0
   -0.9414    0.9207    0.0000 C   0  0  1  0  0  0
   -1.9828    0.1310    0.0000 O   0  0
    1.0517    0.9207    0.0000 C   0  0
   -0.3552    1.5069    0.0000 C   0  0  1  0  0  0
   -1.6621    1.3345    0.0000 C   0  0
    0.4690    1.5069    0.0000 C   0  0  2  0  0  0
    1.7655    1.3379    0.0000 O   0  0
   -0.9448    2.0931    0.0000 C   0  0
   -0.3621    2.3310    0.0000 O   0  0
    0.4655    2.3310    0.0000 C   0  0
    1.1828    1.9241    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  6
 15 18  1  0
 15 19  2  0
 16 20  1  6
 16 21  1  1
 18 22  1  6
 18 23  1  1
  5  7  1  0
  8  9  1  0
 16 18  1  0
M  END
> <Source_Id>
C10350

> <Synonyms>
Monocrotaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monocrotaline

> <Canonical_Smiles>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <MMDid>
7345

> <Molecular_Formula>
C16H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.152539

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   -1.5103   -0.0483    0.0000 C   0  0
   -2.2276    0.3621    0.0000 C   0  0
   -0.7966    0.3621    0.0000 C   0  0
   -1.5103   -0.8793    0.0000 C   0  0
   -2.9448   -0.0483    0.0000 C   0  0
   -2.2241    1.1931    0.0000 O   0  0
   -0.0793   -0.0448    0.0000 C   0  0
   -2.2276   -1.2966    0.0000 C   0  0
   -2.9448   -0.8793    0.0000 C   0  0
    0.6379    0.3655    0.0000 C   0  0
   -2.2241   -2.1241    0.0000 O   0  0
    1.3552   -0.0414    0.0000 C   0  0
    0.6345    1.1966    0.0000 C   0  0
    2.0655    0.3724    0.0000 C   0  0
    2.7828   -0.0379    0.0000 C   0  0
    3.5000    0.3759    0.0000 C   0  0
    4.2172   -0.0345    0.0000 C   0  0
    3.4966    1.2034    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  2  0
  8 11  2  0
 10 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
  8  9  1  0
M  END
> <Source_Id>
C10351

> <Synonyms>
Geranylbenzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranylbenzoquinone

> <Canonical_Smiles>
CC(=CCC\C(=C\CC1=CC(=O)C=CC1=O)\C)C

> <MMDid>
7346

> <Molecular_Formula>
C16H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.14633

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    0.0724   -0.4345    0.0000 C   0  0
    0.0759    0.3966    0.0000 C   0  0
   -0.6414   -0.8483    0.0000 C   0  0
    0.7862   -0.8517    0.0000 C   0  0
   -0.6414    0.8069    0.0000 C   0  0
    0.7966    0.8069    0.0000 C   0  0
   -1.3621   -0.4345    0.0000 C   0  0
   -0.6414   -1.6793    0.0000 C   0  0
    1.5069   -0.4379    0.0000 C   0  0
   -1.3621    0.3966    0.0000 C   0  0
   -0.6414    1.6379    0.0000 C   0  0
    1.5103    0.3897    0.0000 C   0  0
    0.8000    1.6345    0.0000 O   0  0
   -1.3586   -2.0931    0.0000 C   0  0
    0.0793   -2.0897    0.0000 C   0  0
    2.2241   -0.8586    0.0000 C   0  0
   -2.0793    0.8103    0.0000 O   0  0
   -1.3586    2.0552    0.0000 O   0  0
    2.2310    0.8000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  2  0
  7 10  1  0
  9 12  1  0
M  END
> <Source_Id>
C10352

> <Synonyms>
Hibiscoquinone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hibiscoquinone A

> <Canonical_Smiles>
CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(=Cc12)C

> <MMDid>
7347

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   16.7749   -7.5021    0.0000 O   0  0
   17.4342   -7.0921    0.0000 C   0  0  2  0  0  0
   17.1821   -6.3137    0.0000 C   0  0  3  0  0  0
   16.2898   -6.3211    0.0000 C   0  0
   16.0018   -7.1311    0.0000 C   0  0  2  0  0  0
   16.7212   -9.9255    0.0000 C   0  0  2  0  0  0
   16.0299   -9.5164    0.0000 C   0  0  1  0  0  0
   16.7316  -10.5514    0.0000 N   0  0
   17.4272   -9.5275    0.0000 C   0  0  2  0  0  0
   15.3689  -10.2299    0.0000 C   0  0
   16.0299   -8.7133    0.0000 O   0  0
   15.9809  -10.9323    0.0000 C   0  0
   17.4727  -10.9323    0.0000 C   0  0
   18.0350  -10.2299    0.0000 C   0  0
   17.4272   -8.7167    0.0000 C   0  0
   15.3275   -8.3116    0.0000 C   0  0
   18.1331   -8.3185    0.0000 O   0  0
   15.3275   -7.5009    0.0000 C   0  0
   14.6208   -8.7167    0.0000 O   0  0
   18.1365   -7.5043    0.0000 C   0  0
   18.8314   -7.0917    0.0000 O   0  0
   18.1417   -6.6792    0.0000 C   0  0
   15.4125   -6.5458    0.0000 C   0  0
   17.6652   -5.6491    0.0000 C   0  0
  2  3  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  7 10  1  0
  7 11  1  1
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  1
 11 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 18  5  1  0
 20  2  1  0
 20 21  2  0
 10 12  1  0
 13 14  1  0
  2  1  1  0
  3  4  1  0
  2 22  1  1
  4  5  1  0
  5 23  1  6
  5  1  1  0
  3 24  1  4
M  END
> <Source_Id>
C10353

> <Synonyms>
Nemorensine
 C(16a)-Homo-21-norsenecionan-11,16a-dione, 12,15-epoxy-1,2,15,20-tetrahydro-, (1alpha,12R,15R)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nemorensine

> <Canonical_Smiles>
CC1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34

> <MMDid>
7348

> <Molecular_Formula>
C18H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.188924

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.3621    0.3483    0.0000 C   0  0
    0.3552   -0.4793    0.0000 C   0  0
   -0.3552    0.7621    0.0000 C   0  0
    1.0828    0.7517    0.0000 C   0  0
   -0.3621   -0.8931    0.0000 C   0  0
    1.0690   -0.9000    0.0000 C   0  0
   -1.0759    0.3552    0.0000 C   0  0
   -0.3517    1.5931    0.0000 O   0  0
    1.7966    0.3345    0.0000 C   0  0
   -1.0793   -0.4759    0.0000 C   0  0
   -0.3621   -1.7241    0.0000 O   0  0
    1.7897   -0.4931    0.0000 C   0  0
   -1.7931    0.7655    0.0000 C   0  0
    2.5138    0.7414    0.0000 C   0  0
   -1.7931   -0.8931    0.0000 C   0  0
   -2.5103    0.3552    0.0000 C   0  0
    3.2276    0.3207    0.0000 O   0  0
   -2.5103   -0.4759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
  7 10  2  0
  9 12  1  0
 16 18  1  0
M  END
> <Source_Id>
C10354

> <Synonyms>
2-Hydroxymethylanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxymethylanthraquinone

> <Canonical_Smiles>
OCc1ccc2C(=O)c3ccccc3C(=O)c2c1

> <MMDid>
7349

> <Molecular_Formula>
C15H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062995

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.4621    0.5310    0.0000 C   0  0
    1.1759    0.1103    0.0000 C   0  0
   -0.2586    0.1172    0.0000 C   0  0
    0.4621    1.3586    0.0000 C   0  0
    1.8966    0.5241    0.0000 C   0  0
    1.1724   -0.7172    0.0000 C   0  0
   -0.9759    0.5379    0.0000 C   0  0
   -0.2621   -0.7103    0.0000 C   0  0
    1.1828    1.7690    0.0000 C   0  0
    1.9000    1.3517    0.0000 C   0  0
    2.6103    0.1034    0.0000 C   0  0
    1.8897   -1.1310    0.0000 C   0  0
   -1.6931    0.1241    0.0000 C   0  0
   -0.9724    1.3655    0.0000 O   0  0
   -0.9828   -1.1207    0.0000 C   0  0
    2.6207    1.7621    0.0000 O   0  0
    2.6069   -0.7241    0.0000 C   0  0
    3.3310    0.5172    0.0000 O   0  0
   -1.6965   -0.7069    0.0000 C   0  0
   -2.4069    0.5414    0.0000 C   0  0
   -0.9862   -1.9517    0.0000 O   0  0
   -2.4069   -1.1172    0.0000 C   0  0
   -3.1276    0.1241    0.0000 C   0  0
   -3.1276   -0.7069    0.0000 C   0  0
   -2.4069   -1.9483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 10 16  1  0
 11 17  2  0
 11 18  1  0
 13 19  2  0
 13 20  1  0
 15 21  2  0
 19 22  1  0
 20 23  2  0
 22 24  2  0
 22 25  1  0
  9 10  2  0
 12 17  1  0
 15 19  1  0
 23 24  1  0
M  END
> <Source_Id>
C10355

> <Synonyms>
Hypoxylone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hypoxylone

> <Canonical_Smiles>
Oc1cccc2C(=O)C(=CC(=O)c12)c3ccc(O)c4c(O)cccc34

> <MMDid>
7350

> <Molecular_Formula>
C20H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.068475

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
    0.6517    0.3207    0.0000 C   0  0
   -0.1448    0.0966    0.0000 C   0  0
    1.1138   -0.3690    0.0000 C   0  0
    1.0586    1.0379    0.0000 C   0  0
   -0.9138    0.3793    0.0000 C   0  0  1  0  0  0
   -0.1517    0.9276    0.0000 O   0  0
    0.6000   -1.0207    0.0000 C   0  0
    1.8828    1.0379    0.0000 O   0  0
   -1.4276   -0.2690    0.0000 C   0  0
   -1.3379    1.1000    0.0000 O   0  0
   -0.1759   -0.7310    0.0000 N   0  0
   -0.9724   -0.9552    0.0000 C   0  0
   -0.1828   -1.5586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 12  1  0
M  END
> <Source_Id>
C10356

> <Synonyms>
Otonecine
 1H-Pyrrolizinium, 2,3,5,7a-tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-, (1R-(1alpha,4beta,7abeta))-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Otonecine

> <Canonical_Smiles>
CN1CC[C@@H](O)C(=O)C(=CC1)CO

> <MMDid>
7351

> <Molecular_Formula>
C9H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.105194

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   16.6540  -16.7566    0.0000 C   0  0  2  0  0  0
   15.8540  -16.4876    0.0000 C   0  0  1  0  0  0
   16.6609  -17.6049    0.0000 N   0  0
   17.4540  -16.4876    0.0000 C   0  0  2  0  0  0
   15.3609  -17.1842    0.0000 C   0  0
   15.8643  -15.6428    0.0000 O   0  0
   15.8540  -17.8600    0.0000 C   0  0
   17.4678  -17.8531    0.0000 C   0  0
   17.9574  -17.1669    0.0000 C   0  0
   17.6574  -15.8462    0.0000 C   0  0
   15.0574  -15.3773    0.0000 C   0  0
   18.1850  -15.7566    0.0000 O   0  0
   15.0643  -14.5497    0.0000 C   0  0  2  0  0  0
   14.3092  -15.7600    0.0000 O   0  0
   17.9712  -14.9531    0.0000 C   0  0
   15.8436  -14.2807    0.0000 C   0  0
   14.2230  -14.5497    0.0000 C   0  0
   14.6781  -13.8014    0.0000 O   0  0
   18.4436  -14.2600    0.0000 C   0  0
   17.2966  -14.9462    0.0000 O   0  0
   15.8471  -13.4566    0.0000 C   0  0
   13.6264  -15.1462    0.0000 C   0  0
   13.6264  -13.9531    0.0000 C   0  0
   17.9333  -13.5704    0.0000 C   0  0  1  0  0  0
   16.6264  -13.1842    0.0000 O   0  0
   15.2505  -12.8566    0.0000 O   0  0
   17.1436  -13.8324    0.0000 C   0  0  2  0  0  0
   18.1850  -12.7669    0.0000 C   0  0
   16.8858  -14.6165    0.0000 C   0  0
   17.6195  -12.1497    0.0000 C   0  0
   19.0023  -12.5842    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  1
 13 18  1  6
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 21 25  1  0
 21 26  2  0
 24 27  1  0
 24 28  1  1
 27 29  1  1
 28 30  1  0
 28 31  1  0
  5  7  1  0
  8  9  1  0
 25 27  1  0
M  END
> <Source_Id>
C10357

> <Synonyms>
Parsonsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Parsonsine

> <Canonical_Smiles>
CC(C)[C@H]1CC(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)[C@](O)(CC(=O)O[C@@H]1C)C(C)C)[C@@H]23

> <MMDid>
7352

> <Molecular_Formula>
C23H37NO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.257004

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   -0.7690    0.0897    0.0000 C   0  0
   -0.7690   -0.7414    0.0000 C   0  0
   -0.0517    0.5034    0.0000 C   0  0
   -1.4828    0.5069    0.0000 C   0  0
   -1.4862   -1.1483    0.0000 C   0  0
   -0.0517   -1.1552    0.0000 C   0  0
    0.6690    0.0862    0.0000 C   0  0
   -0.0483    1.3345    0.0000 C   0  0
   -2.2000    0.0897    0.0000 C   0  0
   -1.4828    1.3345    0.0000 C   0  0
   -2.2000   -0.7414    0.0000 C   0  0
   -1.4897   -1.9759    0.0000 C   0  0
   -0.0552   -1.9828    0.0000 C   0  0
    0.6655   -0.7448    0.0000 O   0  0
    1.3828    0.5069    0.0000 C   0  0
   -0.0552   -0.3207    0.0000 O   0  0
    0.6690    1.7448    0.0000 C   0  0
   -0.7690    1.7448    0.0000 C   0  0
   -2.9172   -1.1552    0.0000 O   0  0
   -0.7724   -2.3931    0.0000 C   0  0
   -2.2069   -2.3897    0.0000 O   0  0
    1.3862    1.3310    0.0000 C   0  0
    2.0966    0.0862    0.0000 C   0  0
    2.1069    1.7379    0.0000 C   0  0
    2.8138    0.4966    0.0000 C   0  0
    2.0897   -0.7414    0.0000 O   0  0
    2.8207    1.3241    0.0000 C   0  0
    2.1103    2.5690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  0
  8 17  2  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  2  0
 15 22  2  0
 15 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  2  0
  9 11  2  0
 13 20  2  0
 17 22  1  0
 25 27  2  0
M  END
> <Source_Id>
C10358

> <Synonyms>
Isodiospyrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isodiospyrin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)C=CC(=O)c2c1c3c(C)cc4C(=O)C=CC(=O)c4c3O

> <MMDid>
7353

> <Molecular_Formula>
C22H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.07904

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   10.9639   -7.3781    0.0000 C   0  0  1  0  0  0
   10.2708   -6.9712    0.0000 C   0  0  2  0  0  0
   10.9570   -6.5609    0.0000 O   0  0
   10.9639   -8.1850    0.0000 C   0  0
   11.6639   -6.9712    0.0000 C   0  0
    9.5639   -7.3781    0.0000 C   0  0
   11.6639   -8.5850    0.0000 O   0  0
   10.2708   -8.5885    0.0000 O   0  0
   12.3674   -7.3781    0.0000 C   0  0  2  0  0  0
   11.6639   -9.3850    0.0000 C   0  0  1  0  0  0
   13.0639   -6.9747    0.0000 C   0  0  1  0  0  0
   12.3639   -8.1850    0.0000 C   0  0
   12.3570   -9.7885    0.0000 C   0  0
   11.0087  -10.0885    0.0000 C   0  0
   13.7605   -7.3816    0.0000 C   0  0
   12.6536   -6.2712    0.0000 C   0  0
   13.2708   -6.1919    0.0000 O   0  0
   13.0570   -9.3954    0.0000 C   0  0
   12.3467   -8.9816    0.0000 O   0  0
   11.6122  -10.7885    0.0000 C   0  0
   13.7570   -8.1919    0.0000 O   0  0
   14.4605   -6.9712    0.0000 O   0  0
   13.0570   -8.5885    0.0000 C   0  0
   13.6605  -10.0885    0.0000 C   0  0
   12.3674  -10.4126    0.0000 N   0  0
   13.1018  -10.7885    0.0000 C   0  0
   12.3605  -11.2264    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
 10  7  1  1
  9 11  1  0
  9 12  1  6
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  6
 11 17  1  1
 13 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  0
 15 22  2  0
 18 23  1  0
 18 24  2  0
 20 25  1  0
 24 26  1  0
 25 27  1  0
  2  3  1  1
 21 23  1  0
 25 26  1  0
M  END
> <Source_Id>
C10359

> <Synonyms>
Petasitenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Petasitenine

> <Canonical_Smiles>
C[C@@H]1C[C@]2(O[C@@H]2C)C(=O)O[C@@H]3CCN(C)CC=C(COC(=O)[C@]1(C)O)C3=O

> <MMDid>
7354

> <Molecular_Formula>
C19H27NO7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.178754

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.0897   -0.6379    0.0000 C   0  0
   -0.0828    0.1897    0.0000 C   0  0
   -0.8069   -1.0552    0.0000 C   0  0
    0.6207   -1.0586    0.0000 C   0  0
   -0.7966    0.6034    0.0000 C   0  0
    0.6345    0.5931    0.0000 C   0  0
   -1.5207   -0.6345    0.0000 C   0  0
   -0.8069   -1.8828    0.0000 O   0  0
    1.3414   -0.6517    0.0000 C   0  0
   -1.5172    0.1966    0.0000 C   0  0
   -0.7931    1.4345    0.0000 O   0  0
    1.3483    0.1759    0.0000 C   0  0
    0.6414    1.4241    0.0000 O   0  0
   -2.2345   -1.0517    0.0000 C   0  0
    2.0552   -1.0724    0.0000 O   0  0
   -2.2345    0.6069    0.0000 C   0  0
    2.0655    0.5828    0.0000 C   0  0
   -2.9552   -0.6345    0.0000 C   0  0
   -2.9552    0.1966    0.0000 C   0  0
   -2.2345    1.4379    0.0000 O   0  0
    2.7793    0.1655    0.0000 C   0  0
   -3.6724   -1.0517    0.0000 C   0  0
    3.5000    0.5690    0.0000 C   0  0
    4.2103    0.1552    0.0000 C   0  0
    3.5069    1.4000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
  7 10  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10360
LMPK13040010

> <Synonyms>
2-Isoprenylemodin
LMPK13040010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Isoprenylemodin

> <Canonical_Smiles>
CC(=CCc1c(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c1O)C

> <MMDid>
7355

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   14.4090  -15.6195    0.0000 C   0  0  1  0  0  0
   15.1849  -15.3367    0.0000 C   0  0  2  0  0  0
   14.4332  -16.4471    0.0000 N   0  0
   13.6056  -15.3919    0.0000 C   0  0
   15.6953  -15.9885    0.0000 C   0  0
   15.1815  -14.5057    0.0000 C   0  0
   15.2297  -16.6747    0.0000 C   0  0
   13.6608  -16.7367    0.0000 C   0  0
   13.1470  -16.0850    0.0000 C   0  0
   15.8987  -14.0954    0.0000 O   0  0
   16.6159  -14.5023    0.0000 C   0  0
   17.3332  -14.0919    0.0000 C   0  0  1  0  0  0
   16.6125  -15.3333    0.0000 O   0  0
   17.3297  -13.2609    0.0000 C   0  0
   18.0504  -14.4988    0.0000 C   0  0
   17.8505  -13.4654    0.0000 O   0  0
   16.6091  -12.8436    0.0000 C   0  0
   18.7642  -14.0850    0.0000 C   0  0
   16.6022  -12.0161    0.0000 C   0  0
   15.8918  -13.2643    0.0000 C   0  0
   19.4815  -14.4954    0.0000 O   0  0
   18.7608  -13.2574    0.0000 O   0  0
   15.8815  -11.6057    0.0000 C   0  0
   15.1711  -12.8505    0.0000 C   0  0
   19.4780  -15.3230    0.0000 C   0  0
   15.1677  -12.0230    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  1
 12 15  1  0
 12 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  2  0
  5  7  1  0
  8  9  1  0
 24 26  1  0
M  END
> <Source_Id>
C10361

> <Synonyms>
Phalaenopsine T

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phalaenopsine T

> <Canonical_Smiles>
COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]2CCN3CCC[C@@H]23

> <MMDid>
7356

> <Molecular_Formula>
C20H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.188924

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    6.9939  -11.7069    0.0000 C   0  0  2  0  0  0
    7.6870  -12.1069    0.0000 C   0  0
    6.9939  -10.9069    0.0000 O   0  0
    6.2991  -12.1060    0.0000 C   0  0
    4.3613  -12.9051    0.0000 C   0  0
    4.3682  -11.3016    0.0000 C   0  0
    3.6717  -12.5016    0.0000 C   0  0
    4.3579  -13.7051    0.0000 O   0  0
    3.6751  -11.6982    0.0000 C   0  0
    4.3717  -10.5016    0.0000 O   0  0
    2.9820  -12.9016    0.0000 C   0  0
    2.9820  -11.2982    0.0000 C   0  0
    2.2889  -12.5016    0.0000 C   0  0
    2.2889  -11.6982    0.0000 C   0  0
    2.9820  -10.4982    0.0000 O   0  0
    5.0613  -11.7051    0.0000 C   0  0
    5.0620  -12.5093    0.0000 C   0  0
    5.8271  -12.7571    0.0000 C   0  0
    5.8259  -11.4559    0.0000 O   0  0
 17  5  1  0
 16  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  2  0
 12 15  1  0
  7  9  2  0
 13 14  1  0
  4  1  1  0
  1  2  1  0
  1  3  1  1
 16 17  2  0
 17 18  1  0
 18  4  2  0
  4 19  1  0
 19 16  1  0
M  END
> <Source_Id>
C10362

> <Synonyms>
Kigelinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kigelinone

> <Canonical_Smiles>
C[C@H](O)c1oc2C(=O)c3c(O)cccc3C(=O)c2c1

> <MMDid>
7357

> <Molecular_Formula>
C14H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.052825

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   15.6559   -7.8102    0.0000 C   0  0  2  0  0  0
   14.9559   -7.4033    0.0000 C   0  0  1  0  0  0
   15.6663   -8.4413    0.0000 N   0  0
   16.3628   -7.4137    0.0000 C   0  0  2  0  0  0
   14.2973   -8.1137    0.0000 C   0  0
   14.9559   -6.5930    0.0000 O   0  0
   14.9076   -8.8206    0.0000 C   0  0
   16.4076   -8.8206    0.0000 C   0  0
   16.9732   -8.1137    0.0000 C   0  0
   16.3628   -6.5964    0.0000 C   0  0
   14.2490   -6.1895    0.0000 C   0  0
   17.0732   -6.1964    0.0000 O   0  0
   14.2490   -5.3723    0.0000 C   0  0
   13.5490   -6.5964    0.0000 O   0  0
   17.0766   -5.3757    0.0000 C   0  0
   14.9559   -4.9654    0.0000 C   0  0
   13.5490   -4.9654    0.0000 C   0  0
   16.3697   -4.9689    0.0000 C   0  0  2  0  0  0
   17.7801   -4.9654    0.0000 O   0  0
   15.6663   -5.3723    0.0000 C   0  0  2  0  0  0
   12.8387   -5.3723    0.0000 C   0  0
   15.9559   -4.2585    0.0000 C   0  0
   16.5835   -4.1792    0.0000 O   0  0
   15.6628   -6.1895    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  1  6
  5  7  1  0
  8  9  1  0
 18 20  1  0
M  END
> <Source_Id>
C10363

> <Synonyms>
Platyphylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Platyphylline

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7358

> <Molecular_Formula>
C18H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.188924

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   11.4863   -9.3964    0.0000 C   0  0  1  0  0  0
   10.7898   -8.9861    0.0000 C   0  0  2  0  0  0
   12.1932   -8.9964    0.0000 C   0  0
   11.4967  -10.0275    0.0000 N   0  0
   10.7898   -8.1792    0.0000 O   0  0
   10.1277   -9.6999    0.0000 C   0  0
   12.1932   -8.1826    0.0000 C   0  0
   12.8070   -9.6999    0.0000 C   0  0
   10.7380  -10.4068    0.0000 C   0  0
   12.2380  -10.4068    0.0000 C   0  0
   10.0829   -7.7723    0.0000 C   0  0
   12.9036   -7.7792    0.0000 O   0  0
   10.0829   -6.9585    0.0000 C   0  0
    9.3794   -8.1826    0.0000 O   0  0
   12.9070   -6.9620    0.0000 C   0  0
   10.7898   -6.5482    0.0000 C   0  0
    9.3794   -6.5482    0.0000 C   0  0
   12.2001   -6.5516    0.0000 C   0  0  2  0  0  0
   13.6105   -6.5482    0.0000 O   0  0
   11.4967   -6.9585    0.0000 C   0  0  2  0  0  0
    8.6691   -6.9585    0.0000 C   0  0
   11.7863   -5.8413    0.0000 C   0  0
   12.4139   -5.7620    0.0000 O   0  0
   11.4932   -7.7723    0.0000 C   0  0
   10.9622   -5.8413    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  1  6
 22 25  1  0
  6  9  1  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C10364

> <Synonyms>
Retrorsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Retrorsine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7359

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   -0.1034    0.6621    0.0000 C   0  0
    0.6103    0.2448    0.0000 C   0  0
   -0.0966    1.4897    0.0000 C   0  0
   -0.8207    0.2517    0.0000 C   0  0
    0.6034   -0.5828    0.0000 C   0  0
    1.3241    0.6517    0.0000 C   0  0
   -0.8138    1.9103    0.0000 C   0  0
    0.6241    1.9000    0.0000 C   0  0
   -1.5379    0.6690    0.0000 C   0  0
   -0.8207   -0.5759    0.0000 O   0  0
    1.3138   -1.0035    0.0000 C   0  0
   -0.1207   -0.9931    0.0000 C   0  0
    1.3345    1.4793    0.0000 C   0  0
    2.0414    0.2310    0.0000 C   0  0
   -1.5345    1.4966    0.0000 C   0  0
   -0.8103    2.7379    0.0000 O   0  0
    0.6310    2.7276    0.0000 O   0  0
   -2.2517    0.2552    0.0000 C   0  0
    1.3035   -1.8345    0.0000 C   0  0
    2.0345   -0.5931    0.0000 O   0  0
   -0.1276   -1.8207    0.0000 C   0  0
   -0.1276   -0.1621    0.0000 O   0  0
   -2.2517    1.9138    0.0000 C   0  0
   -2.9690    0.6690    0.0000 C   0  0
    0.5862   -2.2414    0.0000 C   0  0
    2.0172   -2.2483    0.0000 C   0  0
   -2.9690    1.4966    0.0000 C   0  0
   -2.2483    2.7414    0.0000 O   0  0
    0.5793   -3.0690    0.0000 O   0  0
    2.7379   -1.8448    0.0000 C   0  0
    2.0103   -3.0793    0.0000 O   0  0
   -0.1414   -3.4793    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  2  0
  8 17  1  0
  9 18  1  0
 11 19  2  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 15 23  1  0
 18 24  2  0
 19 25  1  0
 19 26  1  0
 23 27  2  0
 23 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  2  0
 29 32  1  0
  8 13  2  0
  9 15  2  0
 21 25  2  0
 24 27  1  0
M  END
> <Source_Id>
C10365

> <Synonyms>
Knipholone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Knipholone

> <Canonical_Smiles>
COc1cc(O)c(c(O)c1C(=O)C)c2c(C)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23

> <MMDid>
7360

> <Molecular_Formula>
C24H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.10017

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -1.1138    0.2345    0.0000 C   0  0
   -1.1172   -0.5966    0.0000 C   0  0
   -0.3931    0.6414    0.0000 C   0  0
   -1.8310    0.6448    0.0000 C   0  0
   -0.4000   -1.0172    0.0000 C   0  0
   -1.8310   -1.0138    0.0000 C   0  0
    0.3241    0.2276    0.0000 C   0  0
   -0.3897    1.4724    0.0000 O   0  0
   -2.5517    0.2345    0.0000 C   0  0
    0.3207   -0.6034    0.0000 C   0  0
   -0.4034   -1.8448    0.0000 O   0  0
   -2.5517   -0.5966    0.0000 C   0  0
    1.0379    0.6414    0.0000 C   0  0
    1.0379   -1.0207    0.0000 O   0  0
    1.7483    0.2345    0.0000 C   0  0
    2.4655    0.6448    0.0000 C   0  0
    3.1828    0.2379    0.0000 C   0  0
    2.4655    1.4759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C10366

> <Synonyms>
Lapachol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lapachol

> <Canonical_Smiles>
CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C

> <MMDid>
7361

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.6759    0.1034    0.0000 C   0  0
    0.0414   -0.3069    0.0000 C   0  0
   -0.6724    0.9310    0.0000 C   0  0
   -1.3862   -0.3103    0.0000 C   0  0
    0.7586    0.0966    0.0000 C   0  0
    0.0310   -1.1310    0.0000 O   0  0
    0.0448    1.3448    0.0000 C   0  0
   -1.3862    1.3483    0.0000 C   0  0
   -2.1069    0.1034    0.0000 C   0  0
    0.7621    0.9276    0.0000 C   0  0
    1.4724   -0.3207    0.0000 C   0  0
    0.7448   -1.5552    0.0000 C   0  0
    0.0483    2.1759    0.0000 O   0  0
   -2.1069    0.9310    0.0000 C   0  0
    1.4828    1.3414    0.0000 O   0  0
    1.4621   -1.1448    0.0000 C   0  0
    1.1552   -2.2690    0.0000 C   0  0
    0.3276   -2.2690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
  7 10  1  0
  9 14  1  0
 12 16  1  0
M  END
> <Source_Id>
C10367

> <Synonyms>
beta-Lapachone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Lapachone

> <Canonical_Smiles>
CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O

> <MMDid>
7362

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.2759    0.3552    0.0000 C   0  0
   -0.2793   -0.4759    0.0000 C   0  0
    0.4448    0.7655    0.0000 C   0  0
   -0.9931    0.7655    0.0000 C   0  0
    0.4379   -0.8931    0.0000 C   0  0
   -0.9931   -0.8897    0.0000 C   0  0
    1.1621    0.3483    0.0000 C   0  0
    0.4483    1.5931    0.0000 O   0  0
   -1.7103    0.3552    0.0000 C   0  0
    1.1586   -0.4793    0.0000 C   0  0
    0.4345   -1.7241    0.0000 O   0  0
   -1.7103   -0.4759    0.0000 C   0  0
    1.8828    0.7586    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C10368

> <Synonyms>
Lawsone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lawsone

> <Canonical_Smiles>
OC1=CC(=O)c2ccccc2C1=O

> <MMDid>
7363

> <Molecular_Formula>
C10H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.031695

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.1828    0.3138    0.0000 C   0  0
    0.1759   -0.5138    0.0000 C   0  0
   -0.5345    0.7310    0.0000 C   0  0
    0.9034    0.7207    0.0000 C   0  0
   -0.5414   -0.9276    0.0000 C   0  0
    0.8897   -0.9345    0.0000 C   0  0
   -1.2552    0.3207    0.0000 C   0  0
   -0.5310    1.5586    0.0000 O   0  0
    1.6172    0.3034    0.0000 C   0  0
    0.9103    1.5483    0.0000 O   0  0
   -1.2586   -0.5069    0.0000 C   0  0
   -0.5414   -1.7586    0.0000 O   0  0
    1.6069   -0.5241    0.0000 C   0  0
   -1.9724    0.7345    0.0000 C   0  0
    2.3345    0.7069    0.0000 C   0  0
   -1.9724   -0.9241    0.0000 C   0  0
    2.3207   -0.9483    0.0000 O   0  0
   -2.6897    0.3207    0.0000 C   0  0
    3.0483    0.2897    0.0000 O   0  0
   -2.6897   -0.5069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
  7 11  2  0
  9 13  1  0
 18 20  1  0
M  END
> <Source_Id>
C10369

> <Synonyms>
Lucidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lucidin

> <Canonical_Smiles>
OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7364

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.0000    0.2828    0.0000 C   0  0
   -0.0069   -0.5448    0.0000 C   0  0
   -0.7172    0.6966    0.0000 C   0  0
    0.7207    0.6862    0.0000 C   0  0
   -0.7241   -0.9621    0.0000 C   0  0
    0.7069   -0.9690    0.0000 C   0  0
   -1.4310    0.2862    0.0000 C   0  0
   -0.7138    1.5276    0.0000 O   0  0
    1.4345    0.2690    0.0000 C   0  0
    0.7276    1.5172    0.0000 O   0  0
   -1.4345   -0.5414    0.0000 C   0  0
   -0.7241   -1.7897    0.0000 O   0  0
    1.4276   -0.5586    0.0000 C   0  0
   -2.1483    0.7000    0.0000 C   0  0
    2.1552    0.6759    0.0000 C   0  0
   -2.1483   -0.9586    0.0000 C   0  0
    2.1414   -0.9828    0.0000 O   0  0
   -2.8690    0.2862    0.0000 C   0  0
    2.8724    0.2552    0.0000 O   0  0
   -2.8690   -0.5414    0.0000 C   0  0
    3.5931    0.6621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
  7 11  2  0
  9 13  1  0
 18 20  1  0
M  END
> <Source_Id>
C10370

> <Synonyms>
Lucidin omega-methyl ether
 2-(Methoxymethyl)-1,3-dihydroxyanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lucidin omega-methyl ether

> <Canonical_Smiles>
COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7365

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -0.1310   -0.2655    0.0000 C   0  0
   -0.1276    0.5655    0.0000 C   0  0
   -0.8414   -0.6828    0.0000 C   0  0
    0.5828   -0.6862    0.0000 C   0  0
    0.5897    0.9724    0.0000 C   0  0
   -0.8414    0.9759    0.0000 C   0  0
   -1.5621   -0.2655    0.0000 C   0  0
   -0.8414   -1.5103    0.0000 C   0  0
    1.3035   -0.2724    0.0000 C   0  0
    1.3069    0.5586    0.0000 C   0  0
    0.5931    1.8035    0.0000 O   0  0
   -1.5621    0.5655    0.0000 C   0  0
   -0.8414    1.8069    0.0000 C   0  0
   -1.5586   -1.9241    0.0000 C   0  0
   -0.1207   -1.9207    0.0000 C   0  0
    2.0207   -0.6897    0.0000 C   0  0
    2.0276    0.9690    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
  7 12  1  0
  9 10  1  0
M  END
> <Source_Id>
C10371

> <Synonyms>
Mansonone C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mansonone C

> <Canonical_Smiles>
CC(C)c1ccc(C)c2C(=O)C(=O)C(=Cc12)C

> <MMDid>
7366

> <Molecular_Formula>
C15H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.11503

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   -0.8241    0.1931    0.0000 C   0  0
   -0.8276   -0.6379    0.0000 C   0  0
   -0.1034    0.6034    0.0000 C   0  0
   -1.5379    0.6069    0.0000 C   0  0
   -0.1103   -1.0517    0.0000 C   0  0
   -1.5379   -1.0517    0.0000 C   0  0
    0.6103    0.1862    0.0000 C   0  0
   -0.1000    1.4345    0.0000 O   0  0
   -2.2586    0.1931    0.0000 C   0  0
   -1.5379    1.4379    0.0000 O   0  0
    0.6034   -0.6414    0.0000 C   0  0
   -0.1103   -1.8828    0.0000 O   0  0
   -2.2586   -0.6379    0.0000 C   0  0
    1.3310    0.5931    0.0000 O   0  0
   -2.2552    1.8517    0.0000 C   0  0
    1.3172   -1.0586    0.0000 C   0  0
    2.0448    0.1724    0.0000 C   0  0
    2.0379   -0.6552    0.0000 C   0  0
    2.7655    0.5828    0.0000 C   0  0
    2.7586   -0.2379    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
  7 11  2  0
  9 13  1  0
 17 18  1  0
M  END
> <Source_Id>
C10372

> <Synonyms>
9-Methoxy-alpha-lapachone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Methoxy-alpha-lapachone

> <Canonical_Smiles>
COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12

> <MMDid>
7367

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   -1.6897    0.0828    0.0000 C   0  0
   -2.4069    0.4966    0.0000 C   0  0
   -1.6897   -0.7448    0.0000 C   0  0
   -0.9759    0.4931    0.0000 C   0  0
   -3.1276    0.0828    0.0000 C   0  0
   -2.4069    1.3241    0.0000 O   0  0
   -2.4069   -1.1621    0.0000 C   0  0
   -0.9724   -1.1621    0.0000 O   0  0
   -0.2586    0.0793    0.0000 C   0  0
   -3.1276   -0.7448    0.0000 C   0  0
   -3.8448    0.4966    0.0000 O   0  0
   -2.4069   -1.9931    0.0000 O   0  0
    0.4552    0.4862    0.0000 C   0  0
   -4.5655    0.0828    0.0000 C   0  0
    1.1690    0.0759    0.0000 C   0  0
    1.8862    0.4828    0.0000 C   0  0
    2.6034    0.0724    0.0000 C   0  0
    3.3207    0.4793    0.0000 C   0  0
    4.0345    0.0655    0.0000 C   0  0
    4.7517    0.4759    0.0000 C   0  0
    5.4690    0.0621    0.0000 C   0  0
    6.1862    0.4724    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 10  1  0
M  END
> <Source_Id>
C10373

> <Synonyms>
5-O-Methylembelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-Methylembelin

> <Canonical_Smiles>
CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

> <MMDid>
7368

> <Molecular_Formula>
C18H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.19876

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    0.3586    0.1897    0.0000 C   0  0
    1.0793    0.5931    0.0000 C   0  0
    0.3517   -0.6379    0.0000 C   0  0
   -0.3552    0.6034    0.0000 C   0  0
    1.7966    0.1759    0.0000 C   0  0
    1.2586    1.4034    0.0000 O   0  0
   -0.3621   -1.0552    0.0000 C   0  0
    1.0621   -1.0586    0.0000 C   0  0
   -1.0759    0.1966    0.0000 C   0  0
   -0.3517    1.4345    0.0000 O   0  0
    1.7828   -0.6517    0.0000 C   0  0
    2.4172    0.7241    0.0000 O   0  0
    2.0862    1.4862    0.0000 C   0  0
   -1.0793   -0.6345    0.0000 C   0  0
   -0.3621   -1.8828    0.0000 O   0  0
   -1.7897    0.6069    0.0000 C   0  0
   -1.7897   -1.0517    0.0000 C   0  0
   -2.5103    0.1966    0.0000 C   0  0
   -2.5103   -0.6345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  9 16  1  0
 14 17  1  0
 16 18  2  0
 17 19  2  0
  8 11  2  0
  9 14  2  0
 12 13  1  0
 18 19  1  0
M  END
> <Source_Id>
C10374

> <Synonyms>
Morindaparvin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morindaparvin A

> <Canonical_Smiles>
O=C1c2ccccc2C(=O)c3c4OCOc4ccc13

> <MMDid>
7369

> <Molecular_Formula>
C15H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.04226

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   10.5315   -9.2228    0.0000 C   0  0  1  0  0  0
    9.8315   -8.8160    0.0000 C   0  0  2  0  0  0
   11.2315   -8.8263    0.0000 C   0  0
   10.5418   -9.8504    0.0000 N   0  0
    9.8315   -8.0125    0.0000 O   0  0
    9.1728   -9.5297    0.0000 C   0  0
   11.2315   -8.0159    0.0000 C   0  0
   11.8453   -9.5297    0.0000 C   0  0
    9.7832  -10.2297    0.0000 C   0  0
   11.2763  -10.2297    0.0000 C   0  0
    9.1280   -7.6056    0.0000 C   0  0
   11.9418   -7.6125    0.0000 O   0  0
    9.1280   -6.7953    0.0000 C   0  0
    8.4246   -8.0159    0.0000 O   0  0
   11.9453   -6.7987    0.0000 C   0  0
    9.8315   -6.3849    0.0000 C   0  0
    8.4246   -6.3849    0.0000 C   0  0
   11.2384   -6.3884    0.0000 C   0  0  2  0  0  0
   12.6453   -6.3849    0.0000 O   0  0
   10.5418   -6.7953    0.0000 C   0  0
    7.7142   -6.7953    0.0000 C   0  0
   10.8246   -5.6849    0.0000 C   0  0
   11.4522   -5.6056    0.0000 O   0  0
   10.5384   -7.6056    0.0000 C   0  0
   10.0039   -5.6815    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  2  0
 22 25  1  0
  6  9  1  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C10375

> <Synonyms>
Riddelline
 18-Hydroxyseneciphylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Riddelline

> <Canonical_Smiles>
C\C=C/1\CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7370

> <Molecular_Formula>
C18H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.152539

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.7172    0.4172    0.0000 C   0  0
    0.7138   -0.4103    0.0000 C   0  0
    0.0034    0.8310    0.0000 C   0  0
    1.4379    0.8276    0.0000 C   0  0
    0.0034   -0.8276    0.0000 C   0  0
    1.4310   -0.8310    0.0000 C   0  0
   -0.7172    0.4172    0.0000 C   0  0
    0.0034    1.6586    0.0000 O   0  0
    2.1552    0.4103    0.0000 C   0  0
    1.4414    1.6552    0.0000 O   0  0
   -0.7172   -0.4103    0.0000 C   0  0
    0.0034   -1.6586    0.0000 O   0  0
    2.1517   -0.4172    0.0000 C   0  0
   -1.4379    0.8310    0.0000 C   0  0
    2.8724    0.8207    0.0000 C   0  0
   -1.4379   -0.8276    0.0000 C   0  0
   -2.1552    0.4172    0.0000 C   0  0
   -2.1552   -0.4103    0.0000 C   0  0
   -1.4379   -1.6586    0.0000 O   0  0
   -2.8759   -0.8276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
  7 11  2  0
  9 13  1  0
 17 18  1  0
M  END
> <Source_Id>
C10376

> <Synonyms>
Morindone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morindone

> <Canonical_Smiles>
Cc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O

> <MMDid>
7371

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.0621   -0.4862    0.0000 C   0  0
    0.0690    0.3414    0.0000 C   0  0
   -0.6552   -0.9000    0.0000 C   0  0
    0.7724   -0.9069    0.0000 C   0  0
   -0.6483    0.7586    0.0000 C   0  0
    0.7897    0.7483    0.0000 C   0  0  1  0  0  0
   -1.3690   -0.4793    0.0000 C   0  0
   -0.6586   -1.7310    0.0000 O   0  0
    1.4931   -0.4966    0.0000 C   0  0  1  0  0  0
   -1.3655    0.3483    0.0000 C   0  0
   -0.6448    1.5862    0.0000 O   0  0
    1.5035    0.3310    0.0000 O   0  0
    0.7966    1.5759    0.0000 C   0  0
   -2.0793   -0.8966    0.0000 C   0  0
    2.2103   -0.9207    0.0000 C   0  0
   -2.0793    0.7621    0.0000 C   0  0
   -2.8000   -0.4793    0.0000 C   0  0
    2.9241   -0.5000    0.0000 C   0  0
   -2.8000    0.3483    0.0000 C   0  0
   -2.0793    1.5897    0.0000 O   0  0
    3.6414   -0.9172    0.0000 O   0  0
    2.9207    0.3276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  1
 10 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 18 21  1  0
 18 22  2  0
  7 10  2  0
  9 12  1  0
 17 19  1  0
M  END
> <Source_Id>
C10377

> <Synonyms>
(1S,3R)-Nanaomycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,3R)-Nanaomycin A

> <Canonical_Smiles>
C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O

> <MMDid>
7372

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   12.8107  -10.8736    0.0000 C   0  0  1  0  0  0
   13.5865  -10.5943    0.0000 C   0  0
   12.8382  -11.7012    0.0000 N   0  0
   12.0072  -10.6495    0.0000 C   0  0  2  0  0  0
   14.0934  -11.2426    0.0000 C   0  0
   13.5831   -9.7633    0.0000 C   0  0
   13.6314  -11.9288    0.0000 C   0  0
   12.0658  -11.9874    0.0000 C   0  0
   11.5451  -11.3426    0.0000 C   0  0
   12.0003   -9.8184    0.0000 O   0  0
   14.3003   -9.3460    0.0000 O   0  0
   15.0141   -9.7598    0.0000 C   0  0
   15.7314   -9.3426    0.0000 C   0  0  2  0  0  0
   15.0107  -10.5874    0.0000 O   0  0
   15.7279   -8.5150    0.0000 C   0  0
   16.4486   -9.7564    0.0000 C   0  0  1  0  0  0
   16.4279   -8.9069    0.0000 O   0  0
   16.4417   -8.0977    0.0000 C   0  0
   15.0072   -8.1012    0.0000 C   0  0
   17.1624   -9.3391    0.0000 C   0  0
   16.4417  -10.5839    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  6
 13 16  1  0
 13 17  1  1
 15 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  1
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C10378

> <Synonyms>
Rinderine
 9-(+)-Trachelanthylheliotridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rinderine

> <Canonical_Smiles>
CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12

> <MMDid>
7373

> <Molecular_Formula>
C15H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.173274

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.4241   -0.5759    0.0000 C   0  0
    0.4310    0.2517    0.0000 C   0  0
   -0.2931   -0.9931    0.0000 C   0  0
    1.1379   -0.9966    0.0000 C   0  0
   -0.2862    0.6655    0.0000 C   0  0
    1.1517    0.6552    0.0000 C   0  0
   -1.0103   -0.5724    0.0000 C   0  0
   -0.2931   -1.8207    0.0000 O   0  0
    1.8586   -0.5897    0.0000 C   0  0
   -1.0069    0.2586    0.0000 C   0  0
   -0.2828    1.4966    0.0000 O   0  0
    1.8655    0.2379    0.0000 C   0  0
    1.1586    1.4862    0.0000 O   0  0
   -1.7172   -0.9897    0.0000 C   0  0
    2.5724   -1.0103    0.0000 C   0  0
   -1.7172    0.6690    0.0000 C   0  0
    2.5862    0.6448    0.0000 O   0  0
   -2.4379   -0.5724    0.0000 C   0  0
   -2.4379    0.2586    0.0000 C   0  0
   -1.7172    1.5000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
 16 19  2  0
 16 20  1  0
  7 10  2  0
  9 12  1  0
 18 19  1  0
M  END
> <Source_Id>
C10379
LMPK13040011

> <Synonyms>
Norobtusifolin
 2-Hydroxychrysophanol
LMPK13040011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Norobtusifolin

> <Canonical_Smiles>
Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O

> <MMDid>
7374

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    8.4253   -7.0552    0.0000 C   0  0  1  0  0  0
    8.4357   -7.6828    0.0000 N   0  0
    7.7253   -6.6483    0.0000 C   0  0  1  0  0  0
    9.1253   -6.6586    0.0000 C   0  0  2  0  0  0
    9.1701   -8.0621    0.0000 C   0  0
    7.6770   -8.0621    0.0000 C   0  0
    7.0667   -7.3586    0.0000 C   0  0
    7.7253   -5.8448    0.0000 O   0  0
    9.7357   -7.3586    0.0000 C   0  0  1  0  0  0
    9.1253   -5.8483    0.0000 C   0  0
    7.0219   -5.4414    0.0000 C   0  0
   10.6564   -7.3586    0.0000 O   0  0
    9.8322   -5.4483    0.0000 O   0  0
    7.0219   -4.6310    0.0000 C   0  0
    6.3253   -5.8483    0.0000 O   0  0
    9.8357   -4.6345    0.0000 C   0  0
    7.7253   -4.2241    0.0000 C   0  0
    6.3253   -4.2241    0.0000 C   0  0
    9.1322   -4.2276    0.0000 C   0  0  2  0  0  0
   10.5357   -4.2241    0.0000 O   0  0
    8.4357   -4.6310    0.0000 C   0  0  2  0  0  0
    5.6184   -4.6310    0.0000 C   0  0
    8.7219   -3.5207    0.0000 C   0  0
    9.3426   -3.4414    0.0000 O   0  0
    8.4322   -5.4414    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  1
  8 11  1  0
  9 12  1  6
 10 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  6
 19 24  1  1
 21 25  1  6
  5  9  1  0
  6  7  1  0
 19 21  1  0
M  END
> <Source_Id>
C10380

> <Synonyms>
Rosmarinine
 Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rosmarinine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7375

> <Molecular_Formula>
C18H27NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.183839

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    9.7574   -5.7301    0.0000 C   0  0
    9.7505   -6.5576    0.0000 C   0  0
   10.4781   -5.3266    0.0000 C   0  0
    9.0436   -5.3163    0.0000 C   0  0
    9.0367   -6.9749    0.0000 C   0  0
   10.4643   -6.9818    0.0000 C   0  0
   11.1919   -5.7439    0.0000 C   0  0
   10.4850   -4.4990    0.0000 O   0  0
    8.3264   -5.7266    0.0000 C   0  0
    9.0471   -4.4852    0.0000 O   0  0
    8.3230   -6.5542    0.0000 C   0  0
    9.0367   -7.8025    0.0000 O   0  0
   11.1850   -6.5714    0.0000 C   0  0
   11.9126   -5.3370    0.0000 O   0  0
   11.2092   -4.0887    0.0000 C   0  0
    7.6092   -5.3128    0.0000 C   0  0
    7.6092   -6.9714    0.0000 C   0  0
   11.8988   -6.9956    0.0000 C   0  0
   12.6264   -5.7542    0.0000 C   0  0  2  0  0  0
    6.8885   -5.7266    0.0000 C   0  0
    7.6092   -4.4852    0.0000 O   0  0
    6.8885   -6.5542    0.0000 C   0  0
   12.6230   -6.5852    0.0000 O   0  0
   13.3471   -5.3473    0.0000 C   0  0  1  0  0  0
   13.3368   -7.0025    0.0000 C   0  0  1  0  0  0
   14.0643   -5.7611    0.0000 C   0  0  2  0  0  0
   13.3505   -4.5163    0.0000 O   0  0
   14.0574   -6.5921    0.0000 C   0  0  2  0  0  0
   13.3333   -7.8335    0.0000 C   0  0
   14.7850   -5.3542    0.0000 O   0  0
   14.7747   -7.0128    0.0000 O   0  0
   14.0461   -8.2490    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 19 14  1  1
 16 20  2  0
 16 21  1  0
 17 22  2  0
 19 23  1  0
 19 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 25 29  1  1
 26 30  1  1
 28 31  1  6
  7 13  1  0
  9 11  2  0
 20 22  1  0
 26 28  1  0
 29 32  1  0
M  END
> <Source_Id>
C10381

> <Synonyms>
Obtusifolin 2-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Obtusifolin 2-glucoside

> <Canonical_Smiles>
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc3C(=O)c4cccc(O)c4C(=O)c13

> <MMDid>
7376

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   10.1522   -7.8344    0.0000 C   0  0
   10.1487   -8.6620    0.0000 C   0  0
    9.4349   -7.4206    0.0000 C   0  0
   10.8728   -7.4240    0.0000 C   0  0
   10.8660   -9.0826    0.0000 C   0  0
    9.4349   -9.0792    0.0000 C   0  0
    9.4418   -6.5930    0.0000 O   0  0
    8.7177   -7.8344    0.0000 C   0  0
   11.5901   -7.8413    0.0000 C   0  0
   10.8763   -6.5964    0.0000 O   0  0
   11.5797   -8.6654    0.0000 C   0  0
   10.8625   -9.9102    0.0000 O   0  0
    8.7177   -8.6620    0.0000 C   0  0
    8.7177   -6.1723    0.0000 C   0  0  2  0  0  0
   12.3073   -7.4344    0.0000 C   0  0
   12.2935   -9.0895    0.0000 C   0  0
    8.0004   -9.0792    0.0000 O   0  0
    8.7142   -5.3413    0.0000 O   0  0
    8.0039   -6.5930    0.0000 C   0  0  1  0  0  0
   13.0211   -7.8516    0.0000 C   0  0
   12.3177   -6.6068    0.0000 O   0  0
   13.0142   -8.6792    0.0000 C   0  0
    7.2832   -8.6620    0.0000 C   0  0
    7.9935   -4.9344    0.0000 C   0  0  2  0  0  0
    7.2832   -6.1792    0.0000 C   0  0  2  0  0  0
    8.0073   -7.4206    0.0000 O   0  0
   13.7280   -9.1033    0.0000 C   0  0
    7.9901   -4.1033    0.0000 C   0  0
    7.2763   -5.3482    0.0000 C   0  0  2  0  0  0
    6.5659   -6.5999    0.0000 O   0  0
    7.2748   -3.6792    0.0000 O   0  0
    6.5556   -4.9413    0.0000 O   0  0
    6.5637   -3.2560    0.0000 C   0  0  2  0  0  0
    6.5719   -2.4262    0.0000 O   0  0
    5.8425   -3.6654    0.0000 C   0  0  1  0  0  0
    5.8587   -2.0059    0.0000 C   0  0  1  0  0  0
    5.1360   -3.2490    0.0000 C   0  0  2  0  0  0
    5.8342   -4.4952    0.0000 O   0  0
    5.1392   -2.4204    0.0000 C   0  0  2  0  0  0
    5.8619   -1.1772    0.0000 C   0  0
    4.4051   -3.6567    0.0000 O   0  0
    4.4193   -1.9960    0.0000 O   0  0
    5.1491   -0.7619    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 19 26  1  6
 22 27  1  0
 24 28  1  1
 24 29  1  0
 25 30  1  1
 28 31  1  0
 29 32  1  6
 33 31  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  0
 36 40  1  1
 37 41  1  1
 39 42  1  6
  8 13  1  0
  9 11  2  0
 20 22  1  0
 25 29  1  0
 37 39  1  0
 40 43  1  0
M  END
> <Source_Id>
C10382
LMPK13040012

> <Synonyms>
Physcion 8-gentiobioside
 Physcion diglucoside
 Physcion 8-O-beta-D-gentiobioside
LMPK13040012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Physcion 8-gentiobioside

> <Canonical_Smiles>
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c4C(=O)c5c(O)cc(C)cc5C(=O)c4c1

> <MMDid>
7377

> <Molecular_Formula>
C28H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.174125

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    5.0826  -13.0116    0.0000 C   0  0  1  0  0  0
    4.2826  -12.7875    0.0000 C   0  0  2  0  0  0
    5.8620  -12.7323    0.0000 C   0  0  2  0  0  0
    5.1102  -13.8392    0.0000 N   0  0
    4.2757  -11.9565    0.0000 O   0  0
    3.8206  -13.4841    0.0000 C   0  0
    6.3689  -13.3806    0.0000 C   0  0
    5.8585  -11.9047    0.0000 C   0  0
    4.3378  -14.1289    0.0000 C   0  0
    5.9033  -14.0668    0.0000 C   0  0
    6.5758  -11.4875    0.0000 O   0  0
    7.2895  -11.8978    0.0000 C   0  0
    8.0068  -11.4841    0.0000 C   0  0
    7.2861  -12.7289    0.0000 O   0  0
    8.7206  -11.8944    0.0000 C   0  0
    8.0033  -10.6530    0.0000 C   0  0
    8.7171  -12.7254    0.0000 C   0  0
    7.2827  -10.2392    0.0000 O   0  0
    3.5578  -11.5499    0.0000 C   0  0
    2.8468  -11.9684    0.0000 O   0  0
    3.5509  -10.7250    0.0000 C   0  0
    4.2620  -10.3066    0.0000 C   0  0
    2.8331  -10.3184    0.0000 C   0  0
    2.1221  -10.7368    0.0000 C   0  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
  6  9  1  0
  7 10  1  0
  5 19  1  0
  1  2  1  0
 19 20  2  0
  1  3  1  0
 19 21  1  0
  1  4  1  1
 21 22  1  0
  2  5  1  1
 21 23  2  0
  2  6  1  0
 23 24  1  0
M  END
> <Source_Id>
C10383

> <Synonyms>
Sarracine
 7-Angelyl-9-sarracinylplatynecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarracine

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)\C(=C/C)\CO)[C@H]12

> <MMDid>
7378

> <Molecular_Formula>
C18H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.188924

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   17.2934   -7.9462    0.0000 C   0  0
   17.2900   -8.7773    0.0000 C   0  0
   16.5762   -7.5359    0.0000 C   0  0
   18.0141   -7.5393    0.0000 C   0  0
   18.0072   -9.1980    0.0000 C   0  0
   16.5762   -9.1945    0.0000 C   0  0
   16.5762   -6.7049    0.0000 O   0  0
   15.8555   -7.9462    0.0000 C   0  0
   18.7314   -7.9531    0.0000 C   0  0
   18.0176   -6.7083    0.0000 O   0  0
   18.7210   -8.7807    0.0000 C   0  0
   18.0038  -10.0255    0.0000 O   0  0
   15.8555   -8.7773    0.0000 C   0  0
   15.8555   -6.2842    0.0000 C   0  0  2  0  0  0
   19.4520   -7.5497    0.0000 C   0  0
   19.4348   -9.2014    0.0000 C   0  0
   15.1382   -9.1945    0.0000 O   0  0
   15.8520   -5.4566    0.0000 O   0  0
   15.1382   -6.7049    0.0000 C   0  0  1  0  0  0
   20.1589   -7.9669    0.0000 C   0  0
   19.4589   -6.7186    0.0000 O   0  0
   20.1520   -8.7945    0.0000 C   0  0
   14.4176   -8.7773    0.0000 C   0  0
   15.1314   -5.0462    0.0000 C   0  0  1  0  0  0
   14.4176   -6.2911    0.0000 C   0  0  2  0  0  0
   15.1452   -7.5359    0.0000 O   0  0
   20.8658   -9.2152    0.0000 C   0  0
   14.4141   -5.4635    0.0000 C   0  0  2  0  0  0
   15.1279   -4.2186    0.0000 C   0  0
   13.7072   -6.7117    0.0000 O   0  0
   13.6969   -5.0531    0.0000 O   0  0
   14.4117   -3.8092    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
 14  7  1  1
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 19 26  1  6
 22 27  1  0
 24 28  1  0
 24 29  1  1
 25 30  1  1
 28 31  1  6
  8 13  1  0
  9 11  2  0
 20 22  1  0
 25 28  1  0
 29 32  1  0
M  END
> <Source_Id>
C10384
LMPK13040013

> <Synonyms>
Physcion 8-glucoside
 Physcion 8-O-beta-D-monoglucoside
LMPK13040013

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Physcion 8-glucoside

> <Canonical_Smiles>
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c1

> <MMDid>
7379

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910582D

 55 55  0  0  0  0            999 V2000
   -1.8552    1.1379    0.0000 C   0  0
   -2.4138    0.8172    0.0000 C   0  0
   -1.8552    1.7862    0.0000 C   0  0
   -1.3035    0.8207    0.0000 C   0  0
   -2.9724    1.1379    0.0000 C   0  0
   -2.4138    0.1724    0.0000 O   0  0
   -2.4138    2.1103    0.0000 C   0  0
   -0.7448    1.1414    0.0000 C   0  0
   -2.9724    1.7862    0.0000 C   0  0
   -3.5345    0.8172    0.0000 C   0  0
   -2.4138    2.7552    0.0000 O   0  0
   -0.1862    0.8241    0.0000 C   0  0
   -3.5345    2.1103    0.0000 C   0  0
    0.3724    1.1448    0.0000 C   0  0
   -0.1862    0.1793    0.0000 C   0  0
    0.9310    0.8241    0.0000 C   0  0
    1.4862    1.1483    0.0000 C   0  0
    2.0448    0.8310    0.0000 C   0  0
    2.6000    1.1517    0.0000 C   0  0
    2.0448    0.1862    0.0000 C   0  0
    3.1586    0.8345    0.0000 C   0  0
    3.7172    1.1552    0.0000 C   0  0
    4.2724    0.8345    0.0000 C   0  0
    4.8310    1.1552    0.0000 C   0  0
    4.2724    0.1897    0.0000 C   0  0
    5.3897    0.8345    0.0000 C   0  0
    5.3862    0.1897    0.0000 C   0  0
    4.8241   -0.1310    0.0000 C   0  0
    5.9448   -0.1379    0.0000 C   0  0
    4.8207   -0.7793    0.0000 C   0  0
    4.2621   -1.0966    0.0000 C   0  0
    3.7034   -0.7759    0.0000 C   0  0
    3.1448   -1.0931    0.0000 C   0  0
    2.5862   -0.7724    0.0000 C   0  0
    3.1448   -1.7379    0.0000 C   0  0
    2.0310   -1.0897    0.0000 C   0  0
    1.4724   -0.7690    0.0000 C   0  0
    0.9172   -1.0862    0.0000 C   0  0
    0.3586   -0.7655    0.0000 C   0  0
    0.9138   -1.7310    0.0000 C   0  0
   -0.2000   -1.0828    0.0000 C   0  0
   -0.7586   -0.7621    0.0000 C   0  0
   -1.3172   -1.0793    0.0000 C   0  0
   -1.8724   -0.7586    0.0000 C   0  0
   -1.3172   -1.7241    0.0000 C   0  0
   -2.4276   -1.0759    0.0000 C   0  0
   -2.9862   -0.7552    0.0000 C   0  0
   -3.5448   -1.0724    0.0000 C   0  0
   -4.1034   -0.7517    0.0000 C   0  0
   -3.5448   -1.7172    0.0000 C   0  0
   -4.6621   -1.0690    0.0000 C   0  0
   -5.2172   -0.7483    0.0000 C   0  0
   -5.7759   -1.0655    0.0000 C   0  0
   -6.3310   -0.7448    0.0000 C   0  0
   -5.7793   -1.7138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
  7  9  1  0
M  END
> <Source_Id>
C10385

> <Synonyms>
Plastoquinone-9
 Plastoquinone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plastoquinone-9

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C(=C\CC\C(=C\CC\C(=C\CC1=CC(=O)C(=C(C)C1=O)C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
7380

> <Molecular_Formula>
C53H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.61583

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   10.2469   -9.5645    0.0000 C   0  0
   10.2572  -10.1956    0.0000 N   0  0
    9.5469   -9.1542    0.0000 C   0  0  2  0  0  0
   10.9538   -9.1645    0.0000 C   0  0
    9.4986  -10.5749    0.0000 C   0  0
   10.9986  -10.5749    0.0000 C   0  0
    8.8883   -9.8680    0.0000 C   0  0
    9.5469   -8.3473    0.0000 O   0  0
   11.5676   -9.8680    0.0000 C   0  0
   10.9538   -8.3508    0.0000 C   0  0
    9.4951  -11.3956    0.0000 O   0  0
    8.8434   -7.9404    0.0000 C   0  0
   11.6641   -7.9473    0.0000 O   0  0
    8.8434   -7.1266    0.0000 C   0  0
    8.1400   -8.3508    0.0000 O   0  0
   11.6676   -7.1301    0.0000 C   0  0
    9.5469   -6.7163    0.0000 C   0  0
    8.1400   -6.7163    0.0000 C   0  0
   10.9607   -6.7197    0.0000 C   0  0  1  0  0  0
   12.3710   -6.7163    0.0000 O   0  0
   10.2572   -7.1266    0.0000 C   0  0  2  0  0  0
    7.4296   -7.1266    0.0000 C   0  0
   11.1745   -5.9301    0.0000 O   0  0
   10.5469   -6.0094    0.0000 C   0  0
   10.2538   -7.9404    0.0000 C   0  0
   11.8848   -5.5163    0.0000 C   0  0
   11.8848   -4.6956    0.0000 C   0  0
   12.5986   -5.9301    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  0
  5 11  2  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  1
 19 24  1  6
 21 25  1  6
 23 26  1  0
 26 27  1  0
 26 28  2  0
  5  7  1  0
  6  9  2  0
 19 21  1  0
M  END
> <Source_Id>
C10386

> <Synonyms>
Senaetnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senaetnine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2ccn3C(=O)C[C@H](OC1=O)c23

> <MMDid>
7381

> <Molecular_Formula>
C20H23NO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.147454

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.2069    0.4759    0.0000 C   0  0
   -0.2103   -0.3517    0.0000 C   0  0
    0.5138    0.8862    0.0000 C   0  0
   -0.9207    0.8897    0.0000 C   0  0
    0.5069   -0.7724    0.0000 C   0  0
   -0.9207   -0.7690    0.0000 C   0  0
    1.2310    0.4724    0.0000 C   0  0
    0.5172    1.7172    0.0000 O   0  0
   -1.6379    0.4759    0.0000 C   0  0
    1.2276   -0.3586    0.0000 C   0  0
    0.5034   -1.6000    0.0000 O   0  0
   -1.6379   -0.3517    0.0000 C   0  0
   -0.9207   -1.5966    0.0000 O   0  0
    1.9517    0.8793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C10387
CPD-4461

> <Synonyms>
Plumbagin
plumbagine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Plumbagin

> <Canonical_Smiles>
CC1=CC(=O)c2c(O)cccc2C1=O

> <MMDid>
7382

> <Molecular_Formula>
C11H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.047345

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
    4.9311   -8.6583    0.0000 C   0  0
    5.7998   -9.1125    0.0000 O   0  0
    4.2250   -9.0667    0.0000 O   0  0
    3.6398  -11.8915    0.0000 C   0  0
    3.6598  -12.6970    0.0000 N   0  0
    2.8344  -11.6674    0.0000 C   0  0  1  0  0  0
    4.4211  -11.6122    0.0000 C   0  0
    2.8853  -12.9790    0.0000 C   0  0  2  0  0  0
    4.4659  -12.9238    0.0000 C   0  0
    2.3695  -12.3453    0.0000 C   0  0
    2.8275  -10.8585    0.0000 O   0  0
    4.9266  -12.2495    0.0000 C   0  0
    4.4177  -10.7999    0.0000 C   0  0
    2.8853  -13.7776    0.0000 O   0  0
    5.1335  -10.3971    0.0000 O   0  0
    2.1661  -14.1837    0.0000 C   0  0
    5.8561  -10.7999    0.0000 C   0  0
    1.4434  -13.7741    0.0000 C   0  0
    2.1626  -14.9927    0.0000 O   0  0
    6.5720  -10.3902    0.0000 C   0  0
    5.8527  -11.6087    0.0000 O   0  0
    7.2954  -10.7964    0.0000 C   0  0
    2.1137  -10.4562    0.0000 C   0  0
    1.4111  -10.8705    0.0000 O   0  0
    2.1067   -9.6395    0.0000 C   0  0
    2.8135   -9.2252    0.0000 C   0  0
    1.3971   -9.2373    0.0000 C   0  0
    1.3902   -8.4206    0.0000 C   0  0
    7.9974  -10.3808    0.0000 C   0  0
    6.5697   -9.5736    0.0000 C   0  0
    4.9226   -7.8417    0.0000 C   0  0
    4.2122   -7.4408    0.0000 C   0  0
    4.2036   -6.6242    0.0000 C   0  0
    3.5104   -7.8566    0.0000 C   0  0
  8 14  1  1
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  2  0
 20 22  2  0
  8 10  1  0
  9 12  2  0
 11 23  1  0
  1  3  2  0
 23 24  2  0
  1  2  1  0
 23 25  1  0
  4  5  1  0
 25 26  1  0
  4  6  1  0
 25 27  2  0
  4  7  2  0
 27 28  1  0
  5  8  1  0
 22 29  1  0
  5  9  1  0
 20 30  1  0
 30  2  1  0
  6 10  1  0
  1 31  1  0
  6 11  1  1
 31 32  2  0
  7 12  1  0
 32 33  1  0
  7 13  1  0
 32 34  1  0
M  END
> <Source_Id>
C10388

> <Synonyms>
Senampeline A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senampeline A

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@@H]1C[C@H](OC(=O)C)n2ccc(COC(=O)\C(=C\C)\COC(=O)C=C(C)C)c12

> <MMDid>
7383

> <Molecular_Formula>
C25H31NO8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.204969

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.2724    0.0966    0.0000 C   0  0
   -0.9897    0.5069    0.0000 C   0  0
    0.4414    0.5069    0.0000 C   0  0
   -0.2724   -0.7345    0.0000 C   0  0
   -1.7103    0.0966    0.0000 C   0  0
   -0.9897    1.3379    0.0000 O   0  0
    1.1586    0.1000    0.0000 C   0  0
   -0.9897   -1.1517    0.0000 C   0  0
   -1.7103   -0.7345    0.0000 C   0  0
    1.8690    0.5103    0.0000 C   0  0
   -0.9897   -1.9793    0.0000 O   0  0
    2.5862    0.1034    0.0000 C   0  0
    1.8690    1.3414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  2  0
  8 11  2  0
 10 12  1  0
 10 13  1  0
  8  9  1  0
M  END
> <Source_Id>
C10389

> <Synonyms>
Prenylbenzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prenylbenzoquinone

> <Canonical_Smiles>
CC(=CCC1=CC(=O)C=CC1=O)C

> <MMDid>
7384

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.0034    0.1138    0.0000 C   0  0
   -0.7138    0.5276    0.0000 C   0  0
    0.0034   -0.7138    0.0000 C   0  0
    0.7138    0.5241    0.0000 C   0  0
   -1.4345    0.1138    0.0000 C   0  0
   -0.7103    1.3552    0.0000 O   0  0
   -0.7138   -1.1310    0.0000 C   0  0
    1.4310    0.1103    0.0000 C   0  0
   -1.4345   -0.7138    0.0000 C   0  0
   -2.1517    0.5276    0.0000 O   0  0
   -0.7103   -1.9621    0.0000 O   0  0
    2.1448    0.5172    0.0000 C   0  0
   -2.8690    0.1138    0.0000 C   0  0
    2.8621    0.1069    0.0000 C   0  0
    3.5793    0.5138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  2  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
  7  9  1  0
M  END
> <Source_Id>
C10390

> <Synonyms>
Primin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Primin

> <Canonical_Smiles>
CCCCCC1=CC(=O)C=C(OC)C1=O

> <MMDid>
7385

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    9.3600  -10.4768    0.0000 C   0  0  2  0  0  0
    8.6600  -10.0699    0.0000 C   0  0  1  0  0  0
    9.3704  -11.1079    0.0000 N   0  0
   10.0669  -10.0803    0.0000 C   0  0
    8.0014  -10.7803    0.0000 C   0  0
    8.6600   -9.2596    0.0000 O   0  0
    8.6117  -11.4872    0.0000 C   0  0
   10.1117  -11.4872    0.0000 C   0  0
   10.6773  -10.7803    0.0000 C   0  0
   10.0669   -9.2630    0.0000 C   0  0
    7.9531   -8.8561    0.0000 C   0  0
   10.7773   -8.8630    0.0000 O   0  0
    7.9531   -8.0389    0.0000 C   0  0
    7.2531   -9.2630    0.0000 O   0  0
   10.7807   -8.0423    0.0000 C   0  0
    8.6600   -7.6320    0.0000 C   0  0
    7.2531   -7.6320    0.0000 C   0  0
   10.0738   -7.6355    0.0000 C   0  0  2  0  0  0
   11.4842   -7.6320    0.0000 O   0  0
    9.3704   -8.0389    0.0000 C   0  0
    6.5428   -8.0389    0.0000 C   0  0
    9.6600   -6.9251    0.0000 C   0  0
   10.2876   -6.8458    0.0000 O   0  0
    9.3669   -8.8561    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  2  0
  5  7  1  0
  8  9  1  0
 18 20  1  0
M  END
> <Source_Id>
C10391

> <Synonyms>
Seneciphylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Seneciphylline

> <Canonical_Smiles>
C\C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7386

> <Molecular_Formula>
C18H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.157624

$$$$

  SciTegic01210910582D

 39 46  0  0  0  0            999 V2000
   -0.0931   -0.3897    0.0000 C   0  0
   -0.0897    0.4345    0.0000 C   0  0
    0.6138   -0.8000    0.0000 C   0  0
   -0.8069   -0.8000    0.0000 C   0  0
    0.6241    0.8414    0.0000 C   0  0
   -0.8034    0.8448    0.0000 C   0  0
    1.3310   -0.3931    0.0000 C   0  0
    0.6069   -1.6276    0.0000 C   0  0
   -1.5172   -0.3897    0.0000 C   0  0
   -0.8069   -1.6207    0.0000 C   0  0
    1.3379    0.4310    0.0000 C   0  0
    0.6310    1.6690    0.0000 C   0  0
   -1.5207    0.4379    0.0000 C   0  0
   -0.8000    1.6759    0.0000 C   0  0
    2.0414   -0.8138    0.0000 C   0  0
   -0.0966   -2.0310    0.0000 C   0  0
    1.3172   -2.0414    0.0000 C   0  0
   -2.2276   -0.8000    0.0000 C   0  0
   -1.5207   -2.0276    0.0000 C   0  0
    2.0586    0.8310    0.0000 C   0  0
   -0.0793    2.0897    0.0000 C   0  0
    1.3517    2.0793    0.0000 C   0  0
   -2.2379    0.8448    0.0000 C   0  0
   -1.5172    2.0931    0.0000 C   0  0
    2.0345   -1.6414    0.0000 C   0  0
    2.7655   -0.4069    0.0000 C   0  0
   -0.1000   -2.8621    0.0000 O   0  0
    1.3069   -2.8724    0.0000 O   0  0
   -2.2310   -1.6172    0.0000 C   0  0
   -2.9448   -0.3793    0.0000 O   0  0
   -1.5207   -2.8552    0.0000 O   0  0
    2.0655    1.6552    0.0000 C   0  0
    2.7724    0.4103    0.0000 C   0  0
   -0.0759    2.9172    0.0000 O   0  0
    1.3586    2.9069    0.0000 O   0  0
   -2.2379    1.6759    0.0000 C   0  0
   -2.9552    0.4345    0.0000 O   0  0
   -1.5172    2.9207    0.0000 O   0  0
    3.4793   -0.8276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  6 14  2  0
  7 15  2  0
  8 16  1  0
  8 17  1  0
  9 18  2  0
 10 19  1  0
 11 20  2  0
 12 21  1  0
 12 22  1  0
 13 23  2  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 16 27  2  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 21 34  2  0
 22 35  1  0
 23 36  1  0
 23 37  1  0
 24 38  1  0
 26 39  1  0
  7 11  1  0
  9 13  1  0
 10 16  1  0
 14 21  1  0
 17 25  2  0
 19 29  2  0
 22 32  2  0
 24 36  2  0
M  END
> <Source_Id>
C10392
LMPK13040014

> <Synonyms>
Pseudohypericin
LMPK13040014

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pseudohypericin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c56)c78

> <MMDid>
7387

> <Molecular_Formula>
C30H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.079435

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   13.3530  -10.7286    0.0000 C   0  0  1  0  0  0
   13.3634  -11.3596    0.0000 N   0  0
   12.6530  -10.3182    0.0000 C   0  0  1  0  0  0
   14.0565  -10.3320    0.0000 C   0  0
   12.6013  -11.7389    0.0000 C   0  0
   14.1013  -11.7389    0.0000 C   0  0
   11.9909  -11.0320    0.0000 C   0  0
   12.6530   -9.5113    0.0000 O   0  0
   14.6703  -11.0320    0.0000 C   0  0
   14.0565   -9.5148    0.0000 C   0  0
   11.9461   -9.1079    0.0000 C   0  0
   14.7668   -9.1148    0.0000 O   0  0
   11.9461   -8.2906    0.0000 C   0  0
   11.2427   -9.5148    0.0000 O   0  0
   14.7703   -8.2941    0.0000 C   0  0
   12.6530   -7.8837    0.0000 C   0  0  1  0  0  0
   11.2427   -7.8837    0.0000 C   0  0
   14.0634   -7.8872    0.0000 C   0  0  2  0  0  0
   15.4737   -7.8837    0.0000 O   0  0
   13.3634   -8.2906    0.0000 C   0  0  2  0  0  0
   12.6461   -7.0561    0.0000 C   0  0
   13.6530   -7.1768    0.0000 C   0  0
   14.2772   -7.0975    0.0000 O   0  0
   13.3599   -9.1079    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  4 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  1  6
 18 22  1  6
 18 23  1  1
 20 24  1  6
  5  7  1  0
  6  9  1  0
 18 20  1  0
M  END
> <Source_Id>
C10393

> <Synonyms>
Senecivernine
 21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senecivernine

> <Canonical_Smiles>
C[C@@H]1[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1=C)[C@@H]23

> <MMDid>
7388

> <Molecular_Formula>
C18H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.173274

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.0310   -0.3138    0.0000 C   0  0
    0.0379    0.5138    0.0000 C   0  0
   -0.6862   -0.7310    0.0000 C   0  0
    0.7448   -0.7345    0.0000 C   0  0
   -0.6793    0.9276    0.0000 C   0  0
    0.7586    0.9172    0.0000 C   0  0
   -1.4034   -0.3103    0.0000 C   0  0
   -0.6862   -1.5586    0.0000 O   0  0
    1.4655   -0.3276    0.0000 C   0  0
    0.7345   -1.5655    0.0000 O   0  0
   -1.4000    0.5207    0.0000 C   0  0
   -0.6759    1.7586    0.0000 O   0  0
    1.4724    0.5000    0.0000 C   0  0
    0.7655    1.7483    0.0000 O   0  0
   -2.1172   -0.7276    0.0000 C   0  0
    2.1759   -0.7483    0.0000 C   0  0
   -2.1172    0.9310    0.0000 C   0  0
    2.1897    0.9069    0.0000 O   0  0
   -2.8345   -0.3103    0.0000 C   0  0
    2.8966   -0.3379    0.0000 O   0  0
    2.1655   -1.5793    0.0000 O   0  0
   -2.8345    0.5207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  2  0
 17 22  2  0
  7 11  2  0
  9 13  1  0
 19 22  1  0
M  END
> <Source_Id>
C10394

> <Synonyms>
Pseudopurpurin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pseudopurpurin

> <Canonical_Smiles>
OC(=O)c1c(O)c(O)c2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7389

> <Molecular_Formula>
C15H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.027005

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.4172    0.3724    0.0000 C   0  0
    0.4103   -0.4552    0.0000 C   0  0
   -0.3000    0.7897    0.0000 C   0  0
    1.1379    0.7793    0.0000 C   0  0
   -0.3069   -0.8690    0.0000 C   0  0
    1.1241   -0.8759    0.0000 C   0  0
   -1.0207    0.3793    0.0000 C   0  0
   -0.2966    1.6172    0.0000 O   0  0
    1.8517    0.3586    0.0000 C   0  0
    1.1448    1.6069    0.0000 O   0  0
   -1.0241   -0.4517    0.0000 C   0  0
   -0.3069   -1.7000    0.0000 O   0  0
    1.8448   -0.4655    0.0000 C   0  0
    1.1172   -1.7069    0.0000 O   0  0
   -1.7310    0.7931    0.0000 C   0  0
    2.5724    0.7655    0.0000 O   0  0
   -1.7310   -0.8655    0.0000 C   0  0
   -2.4517    0.3793    0.0000 C   0  0
   -2.4517   -0.4517    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 15 18  2  0
 17 19  2  0
  7 11  2  0
  9 13  1  0
 18 19  1  0
M  END
> <Source_Id>
C10395

> <Synonyms>
Purpurin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Purpurin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7390

> <Molecular_Formula>
C14H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.037175

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   11.4990   -8.9710    0.0000 C   0  0  2  0  0  0
   12.1956   -9.3779    0.0000 C   0  0
   11.4990   -8.1710    0.0000 O   0  0
   10.8473   -9.6779    0.0000 C   0  0
   12.8921   -8.9814    0.0000 C   0  0
   12.1852   -8.5676    0.0000 O   0  0
   10.8025   -7.7710    0.0000 C   0  0
   11.4508  -10.3745    0.0000 C   0  0
   12.8921   -8.1745    0.0000 C   0  0
   13.4956   -9.6779    0.0000 C   0  0
   10.8025   -6.9641    0.0000 C   0  0
   10.1059   -8.1745    0.0000 O   0  0
   12.2059   -9.9986    0.0000 N   0  0
   13.5956   -7.7779    0.0000 O   0  0
   12.9370  -10.3745    0.0000 C   0  0
   11.4990   -6.5607    0.0000 C   0  0
   10.1059   -6.5607    0.0000 C   0  0
   12.1990  -10.8124    0.0000 C   0  0
   13.5990   -6.9676    0.0000 C   0  0
   12.2059   -6.9641    0.0000 C   0  0  2  0  0  0
    9.4025   -6.9641    0.0000 C   0  0
   12.8990   -6.5641    0.0000 C   0  0  2  0  0  0
   14.2956   -6.5607    0.0000 O   0  0
   12.2025   -7.7710    0.0000 C   0  0
   12.4921   -5.8572    0.0000 C   0  0
   13.1094   -5.7779    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  2  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  6
 22 25  1  6
 22 26  1  1
 13 15  1  0
 20 22  1  0
M  END
> <Source_Id>
C10396

> <Synonyms>
Senkirkine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senkirkine

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O

> <MMDid>
7391

> <Molecular_Formula>
C19H27NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.183839

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.3241    0.2690    0.0000 C   0  0
    0.3172   -0.5586    0.0000 C   0  0
   -0.3931    0.6897    0.0000 C   0  0
    1.0448    0.6793    0.0000 C   0  0
   -0.4000   -0.9690    0.0000 C   0  0
    1.0310   -0.9759    0.0000 C   0  0
   -1.1138    0.2759    0.0000 C   0  0
   -0.3897    1.5172    0.0000 O   0  0
    1.7586    0.2552    0.0000 C   0  0
    1.0517    1.5069    0.0000 O   0  0
   -1.1172   -0.5517    0.0000 C   0  0
   -0.4000   -1.7966    0.0000 O   0  0
    1.7517   -0.5690    0.0000 C   0  0
    1.0207   -1.8035    0.0000 O   0  0
   -1.8241    0.6931    0.0000 C   0  0
    2.4793    0.6655    0.0000 O   0  0
    1.7759    1.9138    0.0000 C   0  0
   -1.8241   -0.9655    0.0000 C   0  0
   -2.5448    0.2759    0.0000 C   0  0
   -2.5448   -0.5517    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 15 19  2  0
 18 20  2  0
  7 11  2  0
  9 13  1  0
 19 20  1  0
M  END
> <Source_Id>
C10397

> <Synonyms>
Purpurin 1-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Purpurin 1-methyl ether

> <Canonical_Smiles>
COc1c(O)cc(O)c2C(=O)c3ccccc3C(=O)c12

> <MMDid>
7392

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.1034    0.4759    0.0000 C   0  0
    0.1000   -0.3517    0.0000 C   0  0
    0.8241    0.8862    0.0000 C   0  0
   -0.6138    0.8897    0.0000 C   0  0
   -0.6138   -0.7690    0.0000 C   0  0
    0.8172   -0.7724    0.0000 C   0  0
    1.5379    0.4690    0.0000 C   0  0
    0.8276    1.7138    0.0000 O   0  0
   -1.3345    0.4759    0.0000 C   0  0
   -1.3345   -0.3517    0.0000 C   0  0
   -0.6103   -1.5966    0.0000 O   0  0
    1.5345   -0.3586    0.0000 C   0  0
    0.8138   -1.6000    0.0000 O   0  0
   -2.0517    0.8897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  9 14  1  0
  7 12  2  0
  9 10  1  0
M  END
> <Source_Id>
C10398

> <Synonyms>
Ramentaceone
 7-Methyljuglone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ramentaceone

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)C=CC(=O)c2c1

> <MMDid>
7393

> <Molecular_Formula>
C11H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.047345

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -2.5172    0.0483    0.0000 C   0  0
   -3.2345    0.4586    0.0000 C   0  0
   -2.5172   -0.7828    0.0000 C   0  0
   -1.8103    0.4586    0.0000 C   0  0
   -3.9552    0.0483    0.0000 C   0  0
   -3.2345    1.2897    0.0000 O   0  0
   -3.2345   -1.1966    0.0000 C   0  0
   -1.8035   -1.1966    0.0000 O   0  0
   -1.0931    0.0517    0.0000 C   0  0
   -3.9552   -0.7828    0.0000 C   0  0
   -4.6724    0.4621    0.0000 O   0  0
   -3.2345   -2.0276    0.0000 O   0  0
   -0.3759    0.4655    0.0000 C   0  0
    0.3414    0.0552    0.0000 C   0  0
    1.0586    0.4690    0.0000 C   0  0
    1.7759    0.0586    0.0000 C   0  0
    2.4897    0.4724    0.0000 C   0  0
    3.2069    0.0655    0.0000 C   0  0
    3.9207    0.4759    0.0000 C   0  0
    4.6379    0.0690    0.0000 C   0  0
    5.3517    0.4793    0.0000 C   0  0
    6.0690    0.0724    0.0000 C   0  0
    6.7862    0.4862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 10  1  0
M  END
> <Source_Id>
C10399

> <Synonyms>
Rapanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rapanone

> <Canonical_Smiles>
CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

> <MMDid>
7394

> <Molecular_Formula>
C19H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.21441

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   -0.3069    0.1414    0.0000 C   0  0  2  0  0  0
   -0.3448   -0.6862    0.0000 N   0  0
    0.4828    0.3655    0.0000 C   0  0
   -1.0828    0.4310    0.0000 C   0  0
    0.4345   -0.9724    0.0000 C   0  0
   -1.1379   -0.9034    0.0000 C   0  0
    0.9414   -0.3207    0.0000 C   0  0
    0.8931    1.0862    0.0000 C   0  0
   -1.5966   -0.2207    0.0000 C   0  0
    1.7172    1.0862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  8 10  1  0
  5  7  1  0
  6  9  1  0
M  END
> <Source_Id>
C10400

> <Synonyms>
Supinidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Supinidine

> <Canonical_Smiles>
OCC1=CCN2CCC[C@@H]12

> <MMDid>
7395

> <Molecular_Formula>
C8H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.099714

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.2793    0.3966    0.0000 C   0  0
    0.2690   -0.4310    0.0000 C   0  0
   -0.4379    0.8103    0.0000 C   0  0
    1.0000    0.8000    0.0000 C   0  0
   -0.4448   -0.8483    0.0000 C   0  0
    0.9828   -0.8517    0.0000 C   0  0
   -1.1586    0.4034    0.0000 C   0  0
   -0.4345    1.6414    0.0000 O   0  0
    1.7103    0.3828    0.0000 C   0  0
    1.0069    1.6310    0.0000 O   0  0
   -1.1621   -0.4276    0.0000 C   0  0
   -0.4483   -1.6759    0.0000 O   0  0
    1.7035   -0.4448    0.0000 C   0  0
   -1.8759    0.8138    0.0000 C   0  0
   -1.8759   -0.8448    0.0000 C   0  0
    2.4138   -0.8552    0.0000 C   0  0
   -2.5966    0.4034    0.0000 C   0  0
   -1.8759    1.6448    0.0000 O   0  0
   -2.5966   -0.4276    0.0000 C   0  0
    3.1276   -0.4379    0.0000 O   0  0
    2.4138   -1.6862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 11 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  2  0
  7 11  2  0
  9 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10401
LMPK13040015

> <Synonyms>
Rhein
LMPK13040015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rhein

> <Canonical_Smiles>
OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <MMDid>
7396

> <Molecular_Formula>
C15H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.03209

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    0.3414    0.3310    0.0000 C   0  0
    0.3345   -0.4966    0.0000 C   0  0
   -0.3759    0.7448    0.0000 C   0  0
    1.0621    0.7345    0.0000 C   0  0
   -0.3828   -0.9138    0.0000 C   0  0
    1.0483   -0.9207    0.0000 C   0  0
   -1.0966    0.3345    0.0000 C   0  0
   -0.3724    1.5759    0.0000 O   0  0
    1.7759    0.3172    0.0000 C   0  0
    1.0690    1.5655    0.0000 O   0  0
   -1.1000   -0.4931    0.0000 C   0  0
   -0.3828   -1.7414    0.0000 O   0  0
    1.7690   -0.5103    0.0000 C   0  0
   -1.8069    0.7483    0.0000 C   0  0
    2.4966    0.7241    0.0000 C   0  0
   -1.8069   -0.9103    0.0000 C   0  0
    2.4828   -0.9345    0.0000 O   0  0
   -2.5276    0.3345    0.0000 C   0  0
   -2.5276   -0.4931    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 16 19  2  0
  7 11  2  0
  9 13  1  0
 18 19  1  0
M  END
> <Source_Id>
C10402

> <Synonyms>
Rubiadin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rubiadin

> <Canonical_Smiles>
Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O

> <MMDid>
7397

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   10.3059   -9.5814    0.0000 C   0  0  1  0  0  0
   11.0818   -9.3020    0.0000 C   0  0
   10.3335  -10.4089    0.0000 N   0  0
    9.5025   -9.3572    0.0000 C   0  0
   11.5887   -9.9503    0.0000 C   0  0
   11.0818   -8.4710    0.0000 C   0  0
   11.1266  -10.6365    0.0000 C   0  0
    9.5611  -10.6952    0.0000 C   0  0
    9.0404  -10.0503    0.0000 C   0  0
   11.7956   -8.0538    0.0000 O   0  0
   12.5094   -8.4676    0.0000 C   0  0
   13.2266   -8.0503    0.0000 C   0  0  2  0  0  0
   12.5059   -9.2951    0.0000 O   0  0
   13.2232   -7.2227    0.0000 C   0  0
   13.9439   -8.4641    0.0000 C   0  0  1  0  0  0
   13.9523   -7.6605    0.0000 O   0  0
   13.9370   -6.8055    0.0000 C   0  0
   12.5025   -6.8089    0.0000 C   0  0
   14.6576   -8.0434    0.0000 C   0  0
   13.9370   -9.2917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  6
 12 15  1  0
 12 16  1  1
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  1
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C10403

> <Synonyms>
Supinine
 Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Supinine

> <Canonical_Smiles>
CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12

> <MMDid>
7398

> <Molecular_Formula>
C15H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.178359

$$$$

  SciTegic01210910582D

 62 69  0  0  1  0            999 V2000
   24.9240   -3.3547    0.0000 C   0  0  1  0  0  0
   24.9592   -5.5422    0.0000 C   0  0  1  0  0  0
   25.6283   -2.9495    0.0000 C   0  0
   24.2266   -2.9460    0.0000 C   0  0
   25.6635   -5.9475    0.0000 C   0  0
   24.2659   -5.9475    0.0000 C   0  0
   25.6318   -2.1422    0.0000 C   0  0
   26.3216   -3.3582    0.0000 C   0  0
   24.2301   -2.1311    0.0000 C   0  0
   23.5333   -3.3513    0.0000 C   0  0
   25.6600   -6.7589    0.0000 C   0  0
   26.3643   -5.5491    0.0000 C   0  0
   24.2625   -6.7589    0.0000 C   0  0
   23.5651   -5.5422    0.0000 C   0  0
   24.9309   -1.7293    0.0000 C   0  0
   26.3395   -1.7439    0.0000 C   0  0
   27.0224   -2.9564    0.0000 C   0  0
   23.5333   -1.7293    0.0000 C   0  0
   22.8324   -2.9460    0.0000 C   0  0
   24.9592   -7.1642    0.0000 C   0  0
   26.3499   -7.1677    0.0000 C   0  0
   27.0652   -5.9621    0.0000 C   0  0
   23.5582   -7.1531    0.0000 C   0  0
   22.8608   -5.9441    0.0000 C   0  0
   24.9344   -0.9221    0.0000 O   0  0
   27.0293   -2.1526    0.0000 C   0  0
   26.3430   -0.9324    0.0000 O   0  0
   27.7156   -3.3693    0.0000 C   0  0
   23.5333   -0.9221    0.0000 O   0  0
   22.8324   -2.1311    0.0000 C   0  0
   24.9557   -7.9714    0.0000 O   0  0
   27.0577   -6.7693    0.0000 C   0  0
   26.3464   -7.9749    0.0000 O   0  0
   27.7585   -5.5568    0.0000 C   0  0
   23.5582   -7.9680    0.0000 O   0  0
   22.8573   -6.7513    0.0000 C   0  0
   28.4165   -2.9564    0.0000 O   0  0
   27.7156   -4.1764    0.0000 O   0  0
   22.8324   -0.5134    0.0000 C   0  0  2  0  0  0
   28.4594   -5.9552    0.0000 O   0  0
   27.7585   -4.7419    0.0000 O   0  0
   22.8504   -8.3664    0.0000 C   0  0  2  0  0  0
   22.8290    0.2980    0.0000 O   0  0
   22.1281   -0.9186    0.0000 C   0  0  1  0  0  0
   22.1461   -7.9611    0.0000 O   0  0
   22.8504   -9.1736    0.0000 C   0  0  1  0  0  0
   22.1212    0.6876    0.0000 C   0  0  1  0  0  0
   21.4238   -0.5203    0.0000 C   0  0  2  0  0  0
   22.1316   -1.7293    0.0000 O   0  0
   21.4418   -8.3664    0.0000 C   0  0  1  0  0  0
   22.1496   -9.5789    0.0000 C   0  0  2  0  0  0
   23.5547   -9.5789    0.0000 O   0  0
   21.4204    0.2870    0.0000 C   0  0  2  0  0  0
   22.1178    1.5013    0.0000 C   0  0
   20.7306   -0.9255    0.0000 O   0  0
   21.4453   -9.1770    0.0000 C   0  0  2  0  0  0
   20.7486   -7.9645    0.0000 C   0  0
   22.1496  -10.3936    0.0000 O   0  0
   20.7195    0.6862    0.0000 O   0  0
   21.4135    1.9078    0.0000 O   0  0
   20.7486   -9.5789    0.0000 O   0  0
   20.0506   -8.3655    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  1  0
 12 22  2  0
 13 23  1  0
 14 24  2  0
 15 25  2  0
 16 26  2  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  2  0
 20 31  2  0
 21 32  2  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 23 36  2  0
 28 37  1  0
 28 38  2  0
 39 29  1  1
 34 40  1  0
 34 41  2  0
 42 35  1  1
 39 43  1  0
 39 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  1  6
 45 50  1  0
 46 51  1  0
 46 52  1  6
 47 53  1  0
 47 54  1  1
 48 55  1  1
 50 56  1  0
 50 57  1  1
 51 58  1  1
 53 59  1  6
 54 60  1  0
 56 61  1  6
  9 15  1  0
 13 20  1  0
 17 26  1  0
 19 30  1  0
 22 32  1  0
 24 36  1  0
 48 53  1  0
 51 56  1  0
 57 62  1  0
M  END
> <Source_Id>
C10404
LMPK13040016

> <Synonyms>
Sennoside A
LMPK13040016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sennoside A

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7399

> <Molecular_Formula>
C42H38O20

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.19565

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    0.5483    0.3690    0.0000 C   0  0
    0.5448   -0.4621    0.0000 C   0  0
   -0.1690    0.7828    0.0000 C   0  0
    1.2690    0.7793    0.0000 C   0  0
   -0.1690   -0.8759    0.0000 C   0  0
    1.2621   -0.8793    0.0000 C   0  0
   -0.8897    0.3690    0.0000 C   0  0
   -0.1655    1.6103    0.0000 O   0  0
    1.9862    0.3621    0.0000 C   0  0
   -0.8897   -0.4621    0.0000 C   0  0
   -0.1655   -1.7069    0.0000 O   0  0
    1.9828   -0.4655    0.0000 C   0  0
   -1.6035    0.7828    0.0000 C   0  0
    2.7069    0.7724    0.0000 C   0  0
   -1.6035   -0.8759    0.0000 C   0  0
   -2.3207    0.3690    0.0000 C   0  0
   -2.3207   -0.4621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  2  0
 15 17  2  0
  7 10  2  0
  9 12  1  0
 16 17  1  0
M  END
> <Source_Id>
C10405

> <Synonyms>
Tectoquinone
 2-Methylanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tectoquinone

> <Canonical_Smiles>
Cc1ccc2C(=O)c3ccccc3C(=O)c2c1

> <MMDid>
7400

> <Molecular_Formula>
C15H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.06808

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.1345    0.4207    0.0000 C   0  0
   -0.1379   -0.4103    0.0000 C   0  0
   -0.8517    0.8310    0.0000 C   0  0
    0.5793    0.8276    0.0000 C   0  0
   -0.8517   -0.8276    0.0000 C   0  0
    0.5724   -0.8310    0.0000 C   0  0
   -1.5724    0.4207    0.0000 C   0  0
   -0.8517    1.6621    0.0000 O   0  0
    1.2966    0.4138    0.0000 C   0  0
    0.5828    1.6586    0.0000 O   0  0
   -1.5724   -0.4103    0.0000 C   0  0
   -0.8483   -1.6552    0.0000 O   0  0
    1.2931   -0.4172    0.0000 C   0  0
    0.5690   -1.6586    0.0000 O   0  0
   -2.3621    0.6724    0.0000 O   0  0
    2.0172    0.8241    0.0000 O   0  0
   -2.3586   -0.6690    0.0000 O   0  0
    2.0103   -0.8345    0.0000 O   0  0
   -2.8483    0.0000    0.0000 C   0  0
    2.7345    0.4069    0.0000 C   0  0
    2.7310   -0.4207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
  7 11  1  0
  9 13  2  0
 17 19  1  0
M  END
> <Source_Id>
C10406

> <Synonyms>
Tricrozarin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tricrozarin A

> <Canonical_Smiles>
COC1=C(OC)C(=O)c2c(O)c3OCOc3c(O)c2C1=O

> <MMDid>
7401

> <Molecular_Formula>
C13H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.03757

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.6897    0.4000    0.0000 C   0  0
    0.6793   -0.4276    0.0000 C   0  0
   -0.0276    0.8138    0.0000 C   0  0
    1.4103    0.8034    0.0000 C   0  0
   -0.0345   -0.8448    0.0000 C   0  0
    1.3931   -0.8517    0.0000 C   0  0
   -0.7448    0.4034    0.0000 C   0  0
   -0.0241    1.6414    0.0000 O   0  0
    2.1207    0.3862    0.0000 C   0  0
    1.4172    1.6310    0.0000 O   0  0
   -0.7483   -0.4241    0.0000 C   0  0
   -0.0379   -1.6724    0.0000 O   0  0
    2.1138   -0.4414    0.0000 C   0  0
    1.3862   -1.6793    0.0000 O   0  0
   -1.4621    0.8172    0.0000 C   0  0
    2.8448    0.7931    0.0000 C   0  0
   -1.4621   -0.8414    0.0000 C   0  0
    2.8276   -0.8655    0.0000 C   0  0
   -2.1828    0.4034    0.0000 C   0  0
   -1.4586    1.6448    0.0000 O   0  0
   -2.1828   -0.4241    0.0000 C   0  0
   -2.9000   -0.8414    0.0000 O   0  0
   -3.6172   -0.4241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
  7 11  2  0
  9 13  1  0
 19 21  1  0
M  END
> <Source_Id>
C10407

> <Synonyms>
Ventinone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ventinone A

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c(C)c(C)c(O)c3C(=O)c2c1

> <MMDid>
7402

> <Molecular_Formula>
C17H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.07904

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    4.3742  -12.9801    0.0000 C   0  0  2  0  0  0
    4.4018  -13.7993    0.0000 N   0  0
    5.1453  -12.7049    0.0000 C   0  0
    3.5826  -12.7559    0.0000 C   0  0  1  0  0  0
    3.6378  -14.0848    0.0000 C   0  0
    5.1901  -14.0227    0.0000 C   0  0
    5.6514  -13.3448    0.0000 C   0  0
    5.1418  -11.8822    0.0000 C   0  0
    3.1281  -13.4448    0.0000 C   0  0
    3.5757  -11.9332    0.0000 O   0  0
    5.8549  -11.4725    0.0000 O   0  0
    6.5638  -11.8788    0.0000 C   0  0
    7.2727  -11.4656    0.0000 C   0  0  2  0  0  0
    6.5603  -12.7014    0.0000 O   0  0
    7.9823  -11.8753    0.0000 C   0  0  2  0  0  0
    8.6913  -11.4622    0.0000 C   0  0
    7.9789  -12.6945    0.0000 O   0  0
    2.8661  -11.5308    0.0000 C   0  0
    2.1634  -11.9451    0.0000 O   0  0
    2.8593  -10.7142    0.0000 C   0  0
    3.5620  -10.2999    0.0000 C   0  0
    2.1497  -10.3118    0.0000 C   0  0
    1.4429  -10.7260    0.0000 C   0  0
    8.0791  -10.8970    0.0000 O   0  0
    7.2657  -10.6487    0.0000 C   0  0
    7.9789  -10.2333    0.0000 C   0  0
    6.5535  -10.2367    0.0000 C   0  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
  5  9  1  0
  6  7  1  0
 10 18  1  0
  1  2  1  1
 18 19  2  0
  1  3  1  0
 18 20  1  0
  1  4  1  0
 20 21  1  0
  2  5  1  0
 20 22  2  0
  2  6  1  0
 22 23  1  0
  3  7  2  0
 13 24  1  1
  3  8  1  0
 13 25  1  6
  4  9  1  0
  4 10  1  1
 25 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C10408

> <Synonyms>
Symlandine
 7-Angelyl-9-(-)-viridiflorylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Symlandine

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12

> <MMDid>
7403

> <Molecular_Formula>
C20H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.215139

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   11.2242   -7.7801    0.0000 C   0  0  2  0  0  0
   11.2518   -8.5993    0.0000 N   0  0
   11.9953   -7.5049    0.0000 C   0  0
   10.4326   -7.5559    0.0000 C   0  0  1  0  0  0
   10.4878   -8.8848    0.0000 C   0  0
   12.0401   -8.8227    0.0000 C   0  0
   12.5014   -8.1448    0.0000 C   0  0
   11.9918   -6.6822    0.0000 C   0  0
    9.9781   -8.2448    0.0000 C   0  0
   10.4257   -6.7332    0.0000 O   0  0
   12.7049   -6.2725    0.0000 O   0  0
   13.4138   -6.6788    0.0000 C   0  0
   14.1227   -6.2656    0.0000 C   0  0  2  0  0  0
   13.4103   -7.5014    0.0000 O   0  0
   14.8323   -6.6753    0.0000 C   0  0  2  0  0  0
   15.5413   -6.2622    0.0000 C   0  0
   14.8289   -7.4945    0.0000 O   0  0
    9.7161   -6.3308    0.0000 C   0  0
    9.0134   -6.7451    0.0000 O   0  0
    9.7093   -5.5142    0.0000 C   0  0
   10.4120   -5.0999    0.0000 C   0  0
    8.9997   -5.1118    0.0000 C   0  0
   14.9291   -5.6970    0.0000 O   0  0
   14.1157   -5.4487    0.0000 C   0  0
   14.8289   -5.0333    0.0000 C   0  0
   13.4035   -5.0367    0.0000 C   0  0
    8.9933   -4.2868    0.0000 C   0  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  6
  5  9  1  0
  6  7  1  0
 10 18  1  0
  1  2  1  1
 18 19  2  0
  1  3  1  0
 18 20  1  0
  1  4  1  0
 20 21  1  0
  2  5  1  0
 20 22  2  0
  2  6  1  0
  3  7  2  0
 13 23  1  1
  3  8  1  0
 13 24  1  6
  4  9  1  0
  4 10  1  1
 24 25  1  0
 24 26  1  0
 22 27  1  0
M  END
> <Source_Id>
C10409

> <Synonyms>
Symphytine
 7-Tiglyl-9-(-)-viridiflorylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Symphytine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12

> <MMDid>
7404

> <Molecular_Formula>
C20H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.215139

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   10.4698  -11.6616    0.0000 C   0  0  1  0  0  0
    9.6664  -11.4409    0.0000 C   0  0  2  0  0  0
   11.2457  -11.3823    0.0000 C   0  0
   10.4940  -12.4892    0.0000 N   0  0
    9.6595  -10.6065    0.0000 O   0  0
    9.2043  -12.1341    0.0000 C   0  0
   11.7560  -12.0306    0.0000 C   0  0
   11.2422  -10.5547    0.0000 C   0  0
    9.7215  -12.7789    0.0000 C   0  0
   11.2905  -12.7168    0.0000 C   0  0
   11.9595  -10.1375    0.0000 O   0  0
   12.6767  -10.5478    0.0000 C   0  0
   13.3940  -10.1341    0.0000 C   0  0
   12.6733  -11.3789    0.0000 O   0  0
   14.1078  -10.5444    0.0000 C   0  0
   13.3905   -9.3030    0.0000 C   0  0
   14.1009  -11.3754    0.0000 C   0  0
    8.9416  -10.1999    0.0000 C   0  0
    8.2306  -10.6183    0.0000 O   0  0
    8.9348   -9.3749    0.0000 C   0  0
    9.6458   -8.9565    0.0000 C   0  0
    8.2169   -8.9683    0.0000 C   0  0
    7.5059   -9.3867    0.0000 C   0  0
   12.6743   -8.8935    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
  6  9  1  0
  7 10  1  0
  5 18  1  0
  1  2  1  0
 18 19  2  0
  1  3  1  1
 18 20  1  0
  1  4  1  0
 20 21  1  0
  2  5  1  1
 20 22  2  0
  2  6  1  0
 22 23  1  0
 16 24  1  0
M  END
> <Source_Id>
C10410

> <Synonyms>
Triangularine
 6-Angelyl-9-sarracinylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triangularine

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@@H]1CCN2CC=C(COC(=O)\C(=C/C)\CO)[C@H]12

> <MMDid>
7405

> <Molecular_Formula>
C18H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.173274

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   14.0176  -10.4288    0.0000 C   0  0  1  0  0  0
   14.8182  -10.1977    0.0000 C   0  0  1  0  0  0
   13.9831  -11.2605    0.0000 N   0  0
   13.2375  -10.1322    0.0000 C   0  0
   15.2803  -10.8915    0.0000 C   0  0  2  0  0  0
   14.7699  -11.5543    0.0000 C   0  0
   13.1823  -11.4853    0.0000 C   0  0
   12.7161  -10.7949    0.0000 C   0  0
   15.8603  -11.4716    0.0000 C   0  0
   15.9845  -10.4701    0.0000 O   0  0
   14.8125   -9.3667    0.0000 C   0  0
   15.5208   -8.9500    0.0000 O   0  0
   16.2417   -9.3542    0.0000 C   0  0
   14.0908   -8.9596    0.0000 O   0  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  5  6  1  0
  7  8  1  0
  2 11  1  6
  1  2  1  0
 11 12  1  0
  1  3  1  0
 12 13  1  0
  1  4  1  1
 11 14  2  0
M  END
> <Source_Id>
C10411

> <Synonyms>
Tussilagine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tussilagine

> <Canonical_Smiles>
COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O

> <MMDid>
7406

> <Molecular_Formula>
C10H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.120844

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
    3.2819  -11.1555    0.0000 C   0  0  1  0  0  0
    4.0529  -10.8803    0.0000 C   0  0
    3.3095  -11.9747    0.0000 N   0  0
    2.4902  -10.9355    0.0000 C   0  0  1  0  0  0
    4.5556  -11.5237    0.0000 C   0  0
    4.0495  -10.0576    0.0000 C   0  0
    2.5454  -12.2678    0.0000 C   0  0
    4.0977  -12.2057    0.0000 C   0  0
    2.0323  -11.6203    0.0000 C   0  0
    2.4833  -10.1128    0.0000 O   0  0
    4.7625   -9.6445    0.0000 O   0  0
    1.7745   -9.6997    0.0000 C   0  0
    5.4680  -10.0542    0.0000 C   0  0
    6.1734   -9.6411    0.0000 C   0  0  2  0  0  0
    5.4611  -10.8734    0.0000 O   0  0
    6.1699   -8.8219    0.0000 C   0  0
    6.8823  -10.0508    0.0000 C   0  0  2  0  0  0
    6.8789   -8.4087    0.0000 C   0  0
    5.4577   -8.4122    0.0000 C   0  0
    6.1665   -7.9991    0.0000 O   0  0
    7.5954   -9.6376    0.0000 C   0  0
    6.8789  -10.8699    0.0000 O   0  0
    1.0670  -10.1057    0.0000 O   0  0
    1.7772   -8.8831    0.0000 C   0  0
    7.0388   -9.0606    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  1
  6 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  6
  5  8  1  0
  7  9  1  0
 12 23  2  0
  1  2  1  1
 12 24  1  0
  1  3  1  0
 14 25  1  1
M  END
> <Source_Id>
C10412

> <Synonyms>
Uplandicine
 7-Acetyl-9-echimidinylretronecine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Uplandicine

> <Canonical_Smiles>
C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)C)[C@@H]12)C(C)(C)O

> <MMDid>
7407

> <Molecular_Formula>
C17H27NO7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.178754

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   13.8962  -10.3940    0.0000 C   0  0  1  0  0  0
   13.1997   -9.9836    0.0000 C   0  0  2  0  0  0
   14.6031   -9.9940    0.0000 C   0  0
   13.9066  -11.0250    0.0000 N   0  0
   13.1997   -9.1767    0.0000 O   0  0
   12.5376  -10.6974    0.0000 C   0  0
   14.6031   -9.1802    0.0000 C   0  0
   15.2169  -10.6974    0.0000 C   0  0
   13.1480  -11.4043    0.0000 C   0  0
   14.6480  -11.4043    0.0000 C   0  0
   12.4928   -8.7698    0.0000 C   0  0
   15.3135   -8.7767    0.0000 O   0  0
   12.4928   -7.9560    0.0000 C   0  0
   11.7893   -9.1802    0.0000 O   0  0
   15.3169   -7.9595    0.0000 C   0  0
   13.1997   -7.5457    0.0000 C   0  0
   11.7893   -7.5457    0.0000 C   0  0
   14.6100   -7.5491    0.0000 C   0  0  2  0  0  0
   16.0204   -7.5457    0.0000 O   0  0
   13.9066   -7.9560    0.0000 C   0  0  2  0  0  0
   11.7859   -6.7181    0.0000 C   0  0
   14.1962   -6.8422    0.0000 C   0  0
   14.8238   -6.7595    0.0000 O   0  0
   13.9031   -8.7698    0.0000 C   0  0
   13.3721   -6.8353    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  1  6
 22 25  1  0
  6  9  1  0
  8 10  1  0
 18 20  1  0
M  END
> <Source_Id>
C10413

> <Synonyms>
Usaramine
 Mucronatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Usaramine

> <Canonical_Smiles>
C\C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
7408

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.0345    0.2724    0.0000 C   0  0
    0.7517   -0.1483    0.0000 C   0  0
    0.0379    1.1000    0.0000 C   0  0
   -0.6759   -0.1448    0.0000 C   0  0
    0.7483   -0.9759    0.0000 C   0  0
    1.4724    0.2655    0.0000 C   0  0
   -0.6759    1.5138    0.0000 C   0  0
    0.7586    1.5103    0.0000 O   0  0
   -1.3966    0.2724    0.0000 C   0  0
    0.0310   -1.3828    0.0000 C   0  0
    1.4655   -1.3897    0.0000 C   0  0
    1.4759    1.0966    0.0000 C   0  0
   -1.3966    1.1000    0.0000 C   0  0
   -2.1138   -0.1448    0.0000 O   0  0
    0.0276   -2.2138    0.0000 C   0  0
    1.4621   -2.2207    0.0000 C   0  0
    2.1966    1.5035    0.0000 O   0  0
   -2.1138    1.5138    0.0000 O   0  0
    0.7414   -2.6345    0.0000 C   0  0
   -2.8310    1.1035    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 13 18  1  0
 15 19  2  0
 18 20  1  0
  8 12  1  0
  9 13  1  0
 16 19  1  0
M  END
> <Source_Id>
C10414

> <Synonyms>
Dalbergin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dalbergin

> <Canonical_Smiles>
COc1cc2OC(=O)C=C(c3ccccc3)c2cc1O

> <MMDid>
7409

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.9897    0.2621    0.0000 C   0  0
   -0.9862    1.0897    0.0000 C   0  0
   -0.2724   -0.1552    0.0000 C   0  0
   -1.7035   -0.1517    0.0000 C   0  0
   -0.2655    1.5035    0.0000 O   0  0
   -1.7035    1.5069    0.0000 C   0  0
    0.4448    0.2552    0.0000 C   0  0
   -0.2759   -0.9828    0.0000 O   0  0
   -2.4207    0.2621    0.0000 C   0  0
   -1.7000   -0.9793    0.0000 O   0  0
    0.4483    1.0828    0.0000 C   0  0
   -2.4207    1.0897    0.0000 C   0  0
    1.1621   -0.1621    0.0000 C   0  0
   -3.1414    1.5069    0.0000 O   0  0
    1.1517   -0.9897    0.0000 C   0  0
    1.8759    0.2483    0.0000 C   0  0
    1.8690   -1.4103    0.0000 C   0  0
    0.4310   -1.4000    0.0000 O   0  0
    2.5931   -0.1655    0.0000 C   0  0
    2.5897   -0.9966    0.0000 C   0  0
    3.3069   -1.4138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  2  0
 20 21  1  0
  7 11  1  0
  9 12  1  0
 19 20  1  0
M  END
> <Source_Id>
C10415
CPD-6646

> <Synonyms>
(+-)-Dalbergioidin
dalbergioidin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+-)-Dalbergioidin

> <Canonical_Smiles>
Oc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1

> <MMDid>
7410

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    2.5812  -10.2861    0.0000 C   0  0  1  0  0  0
    1.8746   -9.8645    0.0000 C   0  0  1  0  0  0
    1.8906   -9.0396    0.0000 C   0  0  2  0  0  0
    2.6129   -8.6370    0.0000 C   0  0  1  0  0  0
    3.3234   -9.0674    0.0000 C   0  0  2  0  0  0
    3.3073   -9.8923    0.0000 O   0  0
    1.1567  -10.2592    0.0000 O   0  0
    1.1885   -8.6093    0.0000 O   0  0
    2.6290   -7.8121    0.0000 O   0  0
    4.0459   -8.6648    0.0000 C   0  0
    4.0604   -7.8440    0.0000 O   0  0
    2.5652  -11.1085    0.0000 C   0  0
    3.2686  -11.5154    0.0000 C   0  0
    3.2652  -12.3284    0.0000 C   0  0
    3.9749  -11.1120    0.0000 O   0  0
    1.8556  -11.5154    0.0000 C   0  0
    3.9680  -12.7380    0.0000 C   0  0
    2.5652  -12.7346    0.0000 C   0  0
    4.6707  -11.5223    0.0000 C   0  0
    1.8556  -12.3284    0.0000 C   0  0
    1.1529  -11.1085    0.0000 O   0  0
    4.6672  -12.3353    0.0000 C   0  0
    3.9645  -13.5477    0.0000 O   0  0
    2.5652  -13.5477    0.0000 O   0  0
    5.3734  -12.7415    0.0000 C   0  0
    5.3630  -13.5546    0.0000 C   0  0
    6.0727  -12.3422    0.0000 C   0  0
    6.0589  -13.9684    0.0000 C   0  0
    6.7720  -12.7484    0.0000 C   0  0
    6.0727  -11.5326    0.0000 O   0  0
    6.7685  -13.5615    0.0000 C   0  0
    6.2279  -14.7711    0.0000 C   0  0
    7.3789  -14.1133    0.0000 O   0  0
    7.0409  -14.8573    0.0000 C   0  0
    7.4478  -15.5635    0.0000 C   0  0
    8.4051  -15.5497    0.0000 C   0  0
    6.8892  -16.2801    0.0000 C   0  0
    7.8678  -16.3663    0.0000 O   0  0
  6  1  1  0
  2  7  1  6
  3  8  1  1
  4  9  1  6
  5 10  1  1
 10 11  1  0
  1 12  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 13 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 18 20  2  0
 19 22  1  0
 29 31  1  0
 33 34  1  0
M  END
> <Source_Id>
C10416

> <Synonyms>
Dalpanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dalpanin

> <Canonical_Smiles>
CC(C)(O)C1Cc2cc(C3COc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4C3=O)c(O)cc2O1

> <MMDid>
7411

> <Molecular_Formula>
C26H30O12

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.17373

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   -1.0379    0.4759    0.0000 C   0  0
   -0.3241    0.8690    0.0000 C   0  0
   -1.7276    0.8966    0.0000 C   0  0
   -1.0552   -0.3759    0.0000 O   0  0
    0.3690    0.4414    0.0000 C   0  0
   -0.3069    1.6793    0.0000 C   0  0
   -1.7103    1.7069    0.0000 C   0  0
   -2.4379    0.5103    0.0000 C   0  0
   -0.3690   -0.7655    0.0000 C   0  0  1  0  0  0
    0.3483   -0.3724    0.0000 C   0  0  2  0  0  0
    1.0897    0.8345    0.0000 O   0  0
   -1.0000    2.1000    0.0000 C   0  0
   -2.4035    2.1276    0.0000 O   0  0
   -3.1276    0.9310    0.0000 C   0  0
   -0.3931   -1.5862    0.0000 C   0  0
    1.0517   -0.8103    0.0000 C   0  0
   -3.1103    1.7379    0.0000 C   0  0
    0.3000   -2.0138    0.0000 O   0  0
    1.0276   -1.6241    0.0000 C   0  0
    1.7724   -0.4241    0.0000 C   0  0
   -3.8103    2.1621    0.0000 C   0  0
   -3.8276    1.2655    0.0000 C   0  0
    1.7172   -2.0621    0.0000 C   0  0
    2.4690   -0.8517    0.0000 C   0  0
    2.4414   -1.6759    0.0000 C   0  0
    3.1897   -0.4655    0.0000 O   0  0
    3.1276   -2.1034    0.0000 O   0  0
    3.8862   -0.8966    0.0000 C   0  0
    3.8517   -1.7172    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
 10  5  1  1
  5 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
  7 12  1  0
  9 10  1  0
 14 17  1  0
 18 19  1  0
 24 25  1  0
M  END
> <Source_Id>
C10417

> <Synonyms>
Deguelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deguelin

> <Canonical_Smiles>
COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC

> <MMDid>
7412

> <Molecular_Formula>
C23H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.14164

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.8276    0.3862    0.0000 C   0  0
   -0.8310   -0.4414    0.0000 C   0  0
   -1.5448    0.8000    0.0000 C   0  0
   -0.1069    0.7966    0.0000 O   0  0
   -0.1138   -0.8621    0.0000 C   0  0
   -1.5448   -0.8586    0.0000 C   0  0
   -2.2655    0.3862    0.0000 C   0  0
   -1.5448    1.6276    0.0000 C   0  0
    0.6034    0.3793    0.0000 C   0  0
    0.6000   -0.4483    0.0000 C   0  0
   -0.1172   -1.6897    0.0000 O   0  0
   -2.2655   -0.4414    0.0000 C   0  0
   -2.9828    0.8000    0.0000 O   0  0
   -0.8241    2.0448    0.0000 C   0  0
    1.3172   -0.8690    0.0000 C   0  0
   -0.8241    2.8724    0.0000 C   0  0
    1.3103   -1.6965    0.0000 C   0  0
    2.0345   -0.4517    0.0000 C   0  0
   -0.1034    3.2862    0.0000 C   0  0
   -1.5414    3.2862    0.0000 C   0  0
    2.0276   -2.1103    0.0000 C   0  0
    0.5897   -2.1034    0.0000 O   0  0
    2.7517   -0.8724    0.0000 C   0  0
    2.7483   -1.7035    0.0000 C   0  0
    3.4655   -2.1172    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  2  0
 21 24  2  0
 24 25  1  0
  7 12  1  0
  9 10  1  0
 23 24  1  0
M  END
> <Source_Id>
C10418

> <Synonyms>
(+-)-5-Deoxykievitone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+-)-5-Deoxykievitone

> <Canonical_Smiles>
CC(=CCc1c(O)ccc2C(=O)C(COc12)c3ccc(O)cc3O)C

> <MMDid>
7413

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.2586    0.3034    0.0000 C   0  0
    0.9724   -0.1172    0.0000 C   0  0
   -0.4517   -0.1103    0.0000 C   0  0
    0.2621    1.1276    0.0000 C   0  0
    0.9655   -0.9414    0.0000 C   0  0
    1.6862    0.2966    0.0000 C   0  0
   -1.1655    0.3069    0.0000 C   0  0
   -0.4552   -0.9379    0.0000 O   0  0
   -0.4448    1.5379    0.0000 O   0  0
    1.6759   -1.3517    0.0000 C   0  0
    0.2483   -1.3448    0.0000 O   0  0
    2.3966   -0.1241    0.0000 C   0  0
   -1.1621    1.1345    0.0000 C   0  0
   -1.8724   -0.1103    0.0000 C   0  0
    2.3931   -0.9483    0.0000 C   0  0
   -1.8724    1.5414    0.0000 C   0  0
   -2.5931    0.3069    0.0000 C   0  0
   -1.8724   -0.9310    0.0000 O   0  0
    3.1103   -1.3586    0.0000 O   0  0
   -2.5931    1.1345    0.0000 C   0  0
    3.8207   -0.9517    0.0000 C   0  0
   -3.3069    1.5414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  7 14  1  0
 10 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
  9 13  1  0
 12 15  1  0
 17 20  1  0
M  END
> <Source_Id>
C10419

> <Synonyms>
Ferreirin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferreirin

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1

> <MMDid>
7414

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    1.8530  -12.6519    0.0000 C   0  0  1  0  0  0
    1.1464  -12.2261    0.0000 C   0  0  1  0  0  0
    1.1624  -11.4011    0.0000 C   0  0  2  0  0  0
    1.8847  -11.0027    0.0000 C   0  0  1  0  0  0
    2.5911  -11.4289    0.0000 C   0  0  2  0  0  0
    2.5750  -12.2539    0.0000 O   0  0
    0.4285  -12.6250    0.0000 O   0  0
    0.4603  -10.9750    0.0000 O   0  0
    1.9008  -10.1779    0.0000 O   0  0
    3.3135  -11.0305    0.0000 C   0  0
    3.3280  -10.2098    0.0000 O   0  0
    1.8372  -13.4725    0.0000 C   0  0
    2.5434  -13.8857    0.0000 C   0  0
    2.5400  -14.7091    0.0000 C   0  0
    3.2634  -13.4760    0.0000 O   0  0
    1.1138  -13.8857    0.0000 C   0  0
    3.2565  -15.1332    0.0000 C   0  0
    1.8372  -15.1228    0.0000 C   0  0
    3.9695  -13.8926    0.0000 C   0  0
    1.1138  -14.7091    0.0000 C   0  0
    0.4042  -13.4725    0.0000 O   0  0
    3.9661  -14.7160    0.0000 C   0  0
    3.2530  -15.9531    0.0000 O   0  0
    1.8372  -15.9531    0.0000 O   0  0
    4.6827  -15.1366    0.0000 C   0  0
    4.6792  -15.9600    0.0000 C   0  0
    5.4033  -14.7125    0.0000 C   0  0
    5.4033  -16.3697    0.0000 C   0  0
    6.1164  -15.1263    0.0000 C   0  0
    6.1164  -15.9600    0.0000 C   0  0
    6.8398  -16.3732    0.0000 O   0  0
  5 10  1  1
 10 11  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1 12  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  3  8  1  1
  4  9  1  6
 13 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 30 31  1  0
 18 20  2  0
 19 22  2  0
 29 30  1  0
M  END
> <Source_Id>
C10420

> <Synonyms>
Genistein 8-C-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Genistein 8-C-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C(=COc23)c4ccc(O)cc4

> <MMDid>
7415

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   14.9010  -14.0980    0.0000 C   0  0
   15.6086  -14.5049    0.0000 C   0  0
   14.1831  -14.5049    0.0000 C   0  0
   14.9044  -13.2697    0.0000 C   0  0
   15.6052  -15.3297    0.0000 C   0  0
   16.3266  -14.0980    0.0000 O   0  0
   14.1831  -15.3297    0.0000 C   0  0
   13.4693  -14.0876    0.0000 O   0  0
   14.1900  -12.8552    0.0000 C   0  0
   16.3197  -15.7477    0.0000 C   0  0
   14.8975  -15.7443    0.0000 C   0  0
   17.0376  -14.5117    0.0000 C   0  0
   13.4727  -13.2628    0.0000 C   0  0
   17.0342  -15.3366    0.0000 C   0  0  1  0  0  0
   12.7616  -12.8448    0.0000 C   0  0
   12.7237  -13.7594    0.0000 C   0  0
   17.7487  -15.7546    0.0000 C   0  0
   17.7418  -16.5760    0.0000 C   0  0
   18.4598  -15.3435    0.0000 C   0  0
   18.4529  -16.9932    0.0000 C   0  0
   17.0238  -16.9863    0.0000 O   0  0
   19.1736  -15.7581    0.0000 C   0  0
   19.1701  -16.5829    0.0000 C   0  0
   19.8811  -17.0001    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  1
 17 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 23 24  1  0
  7 11  2  0
  9 13  1  0
 12 14  1  0
 22 23  1  0
M  END
> <Source_Id>
C10421

> <Synonyms>
Glabridin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glabridin

> <Canonical_Smiles>
CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc(O)cc4O

> <MMDid>
7416

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    1.2414    0.1241    0.0000 C   0  0  2  0  0  0
    0.5310   -0.2724    0.0000 C   0  0  2  0  0  0
    1.8448   -0.4207    0.0000 C   0  0
    1.2448    0.9448    0.0000 C   0  0
    1.8931    0.6207    0.0000 O   0  0
   -0.1724    0.1379    0.0000 C   0  0
    0.6931   -1.0724    0.0000 O   0  0
    1.5103   -1.1621    0.0000 C   0  0
    2.6621   -0.3414    0.0000 C   0  0
    0.5414    1.3586    0.0000 O   0  0
   -0.1690    0.9517    0.0000 C   0  0
   -0.8793   -0.2759    0.0000 C   0  0
    1.9828   -1.8276    0.0000 C   0  0
    3.1345   -1.0035    0.0000 C   0  0
   -0.8793    1.3655    0.0000 C   0  0
   -1.5897    0.1310    0.0000 C   0  0
    2.7931   -1.7517    0.0000 C   0  0
   -1.5897    0.9517    0.0000 C   0  0
   -2.2931   -0.2759    0.0000 C   0  0
    3.2724   -2.4172    0.0000 O   0  0
   -2.2931    1.3655    0.0000 O   0  0
   -3.0069    0.1310    0.0000 C   0  0
   -3.0069    0.9517    0.0000 C   0  0
   -3.7172    1.3655    0.0000 C   0  0
   -3.7517    0.4138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
  7  8  1  0
 10 11  1  0
 14 17  1  0
 16 18  1  0
 22 23  1  0
M  END
> <Source_Id>
C10422

> <Synonyms>
(-)-Glyceollin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Glyceollin II

> <Canonical_Smiles>
CC1(C)Oc2cc3OC[C@]4(O)[C@@H](Oc5cc(O)ccc45)c3cc2C=C1

> <MMDid>
7417

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    0.4621    0.3621    0.0000 C   0  0  2  0  0  0
   -0.2448   -0.0379    0.0000 C   0  0  2  0  0  0
    1.0621   -0.1897    0.0000 C   0  0
    0.4655    1.1724    0.0000 C   0  0
    1.1483    0.8517    0.0000 O   0  0
   -0.9483    0.3655    0.0000 C   0  0
   -0.0828   -0.8345    0.0000 O   0  0
    0.7241   -0.9241    0.0000 C   0  0
    1.8690   -0.1103    0.0000 C   0  0
   -0.2345    1.5862    0.0000 O   0  0
   -0.9448    1.1793    0.0000 C   0  0
   -1.6448   -0.0379    0.0000 C   0  0
    1.2000   -1.5862    0.0000 C   0  0
    2.3379   -0.7655    0.0000 C   0  0
   -1.6448    1.5862    0.0000 C   0  0
   -2.3517    0.3655    0.0000 C   0  0
    2.0069   -1.5103    0.0000 C   0  0
    3.1483   -0.8517    0.0000 O   0  0
   -2.3517    1.1793    0.0000 C   0  0
   -3.0655   -0.0483    0.0000 O   0  0
    2.6103   -2.0586    0.0000 O   0  0
    3.3172   -1.6517    0.0000 C   0  0
   -3.0517    1.5897    0.0000 O   0  0
   -3.7793    0.3621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
  7  8  1  0
 10 11  1  0
 14 17  1  0
 16 19  1  0
 21 22  1  0
M  END
> <Source_Id>
C10424

> <Synonyms>
Hildecarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hildecarpin

> <Canonical_Smiles>
COc1cc2[C@@H]3Oc4cc5OCOc5cc4[C@]3(O)COc2cc1O

> <MMDid>
7418

> <Molecular_Formula>
C17H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.073955

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   10.3023   -8.6068    0.0000 C   0  0
    9.5947   -8.1999    0.0000 C   0  0
   10.2988   -9.4281    0.0000 C   0  0
   11.0134   -8.1999    0.0000 O   0  0
    8.8802   -8.6068    0.0000 C   0  0
    9.6016   -7.3785    0.0000 C   0  0
   11.0065   -9.8427    0.0000 C   0  0
    9.5947   -9.8392    0.0000 C   0  0
   11.7245   -8.6137    0.0000 C   0  0
    8.8802   -9.4281    0.0000 C   0  0
    8.1733   -8.1930    0.0000 O   0  0
    8.8905   -6.9605    0.0000 C   0  0
   11.7210   -9.4316    0.0000 C   0  0  1  0  0  0
    8.1767   -7.3715    0.0000 C   0  0
   12.4320   -9.8496    0.0000 C   0  0
    7.3408   -7.8654    0.0000 C   0  0
    7.3932   -6.9087    0.0000 C   0  0
   13.1397   -9.4385    0.0000 C   0  0
   12.4217  -10.6676    0.0000 C   0  0
   13.8466   -9.8530    0.0000 C   0  0
   13.1397   -8.6171    0.0000 O   0  0
   13.1328  -11.0814    0.0000 C   0  0
   13.8431  -10.6745    0.0000 C   0  0
   14.5577   -9.4454    0.0000 C   0  0
   14.5508  -11.0848    0.0000 O   0  0
   15.2686   -9.8599    0.0000 C   0  0
   15.9797   -9.4523    0.0000 C   0  0
   16.6908   -9.8668    0.0000 C   0  0
   15.9832   -8.6309    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  1  1
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  8 10  2  0
  9 13  1  0
 12 14  1  0
 22 23  2  0
M  END
> <Source_Id>
C10425

> <Synonyms>
Hispaglabridin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hispaglabridin A

> <Canonical_Smiles>
CC(=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc4OC(C)(C)C=Cc34)c1O)C

> <MMDid>
7419

> <Molecular_Formula>
C25H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.19876

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
    0.6793   -0.1000    0.0000 C   0  0
    1.3897    0.3172    0.0000 C   0  0  1  0  0  0
    0.6793   -0.9276    0.0000 C   0  0
   -0.0379    0.3172    0.0000 C   0  0
    1.3897    1.1483    0.0000 O   0  0
    2.1069   -0.0966    0.0000 C   0  0
   -0.0379   -1.3414    0.0000 C   0  0
   -0.7586   -0.1000    0.0000 C   0  0
    0.6690    1.5586    0.0000 C   0  0
    2.8207    0.3207    0.0000 C   0  0
   -0.7586   -0.9276    0.0000 C   0  0
   -0.0448    1.1483    0.0000 C   0  0
    0.6690    2.3897    0.0000 O   0  0
   -1.4759   -1.3414    0.0000 O   0  0
   -2.1931   -0.9276    0.0000 C   0  0
   -2.9035   -1.3414    0.0000 C   0  0
   -2.1931   -0.1000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8 11  1  0
M  END
> <Source_Id>
C10426

> <Synonyms>
1'-Acetoxychavicol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1'-Acetoxychavicol acetate

> <Canonical_Smiles>
CC(=O)O[C@@H](C=C)c1ccc(OC(=O)C)cc1

> <MMDid>
7420

> <Molecular_Formula>
C13H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.08921

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    0.7207    0.1517    0.0000 C   0  0
    1.4345    0.5690    0.0000 C   0  0  1  0  0  0
    0.7207   -0.6793    0.0000 C   0  0
    0.0034    0.5690    0.0000 C   0  0
    1.4310    1.3966    0.0000 O   0  0
    2.1483    0.1552    0.0000 C   0  0
    0.0034   -1.0897    0.0000 C   0  0
   -0.7172    0.1517    0.0000 C   0  0
    0.7138    1.8103    0.0000 C   0  0
    2.8621    0.5724    0.0000 C   0  0
   -0.7172   -0.6793    0.0000 C   0  0
    0.0034   -1.9207    0.0000 O   0  0
   -0.0034    1.3966    0.0000 C   0  0
    0.7103    2.6379    0.0000 O   0  0
   -1.4345   -1.0897    0.0000 O   0  0
   -0.7138   -2.3379    0.0000 C   0  0
   -2.1517   -0.6793    0.0000 C   0  0
   -2.8621   -1.0897    0.0000 C   0  0
   -2.1517    0.1517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  8 11  1  0
M  END
> <Source_Id>
C10427

> <Synonyms>
1'-Acetoxyeugenol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1'-Acetoxyeugenol acetate

> <Canonical_Smiles>
COc1cc(ccc1OC(=O)C)[C@@H](OC(=O)C)C=C

> <MMDid>
7421

> <Molecular_Formula>
C14H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.099775

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   21.8400  -16.6484    0.0000 C   0  0
   21.8400  -18.0484    0.0000 C   0  0
   20.6383  -15.9484    0.0000 C   0  0
   23.0476  -15.9484    0.0000 C   0  0
   20.6383  -18.7542    0.0000 C   0  0
   19.4191  -16.6484    0.0000 C   0  0
   24.2608  -16.6367    0.0000 C   0  0
   19.4191  -18.0484    0.0000 C   0  0
   25.4741  -15.9424    0.0000 C   0  0
   18.2058  -18.7542    0.0000 O   0  0
   16.9866  -18.0484    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C10428
D02377

> <Synonyms>
Anethole
Anethole (NF)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Anethole

> <Canonical_Smiles>
COc1ccc(\C=C\C)cc1

> <MMDid>
7422

> <Molecular_Formula>
C10H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.088815

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    9.2348   -8.4561    0.0000 C   0  0
    9.2314   -9.2872    0.0000 C   0  0
    9.9520   -8.0458    0.0000 C   0  0
    8.4451   -8.2010    0.0000 O   0  0
    9.9520   -9.7044    0.0000 C   0  0
    8.4417   -9.5458    0.0000 O   0  0
   10.6693   -8.4596    0.0000 C   0  0
    9.9555   -7.2182    0.0000 O   0  0
    7.9589   -8.8699    0.0000 C   0  0
   10.6693   -9.2872    0.0000 C   0  0
    9.9520  -10.5355    0.0000 O   0  0
   11.3831   -8.0527    0.0000 C   0  0
    9.2348   -6.8010    0.0000 C   0  0
   12.1003   -8.4630    0.0000 C   0  0
   12.8141   -8.0561    0.0000 C   0  0
    9.2375  -10.9480    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
 12 14  1  0
 14 15  2  0
  6  9  1  0
  7 10  2  0
 11 16  1  0
M  END
> <Source_Id>
C10429

> <Synonyms>
Apiole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apiole

> <Canonical_Smiles>
COc1cc(CC=C)c(OC)c2OCOc12

> <MMDid>
7423

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.6241    0.5241    0.0000 C   0  0
    0.6207   -0.3034    0.0000 C   0  0
   -0.0931    0.9414    0.0000 C   0  0
    1.3448    0.9379    0.0000 C   0  0
   -0.0931   -0.7172    0.0000 C   0  0
    1.3379   -0.7207    0.0000 O   0  0
   -0.8138    0.5241    0.0000 C   0  0
    2.0621    0.5207    0.0000 C   0  0
   -0.8138   -0.3034    0.0000 C   0  0
    1.3276   -1.5448    0.0000 C   0  0
   -1.5310    0.9414    0.0000 O   0  0
    2.0586   -0.3103    0.0000 C   0  0
   -1.5310   -0.7172    0.0000 O   0  0
   -2.2483    0.5276    0.0000 C   0  0
   -2.2483   -0.3034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
  7  9  1  0
M  END
> <Source_Id>
C10430

> <Synonyms>
beta-Asarone
 cis-Asarone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Asarone

> <Canonical_Smiles>
COc1cc(OC)c(\C=C/C)cc1OC

> <MMDid>
7424

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    5.0682  -10.0327    0.0000 C   0  0
    5.0682  -10.8577    0.0000 C   0  0
    5.7843  -11.2702    0.0000 C   0  0
    6.4964  -10.8577    0.0000 C   0  0
    6.4964  -10.0327    0.0000 C   0  0
    5.7843   -9.6202    0.0000 C   0  0
    4.3539  -11.2664    0.0000 O   0  0
    5.7854  -12.0952    0.0000 O   0  0
    5.7854   -8.7952    0.0000 C   0  0
    6.5004   -8.3836    0.0000 C   0  0
    6.5014   -7.5586    0.0000 C   0  0
    5.7875   -7.1452    0.0000 O   0  0
    3.6366  -11.6775    0.0000 C   0  0  2  0  0  0
    2.9194  -11.2671    0.0000 O   0  0
    3.6366  -12.5085    0.0000 C   0  0  1  0  0  0
    2.1987  -11.6809    0.0000 C   0  0  1  0  0  0
    2.9228  -12.9292    0.0000 C   0  0  2  0  0  0
    4.3540  -12.8902    0.0000 O   0  0
    2.1987  -12.5120    0.0000 C   0  0  2  0  0  0
    1.4815  -11.2671    0.0000 C   0  0
    2.9228  -13.7568    0.0000 O   0  0
    1.4815  -12.9292    0.0000 O   0  0
    0.7608  -11.6809    0.0000 O   0  0
    7.2164   -7.1470    0.0000 O   0  0
 11 12  1  0
  6  1  2  0
  2  7  1  0
  1  2  1  0
  3  8  1  0
  2  3  2  0
  6  9  1  0
  3  4  1  0
  9 10  2  0
  4  5  2  0
 10 11  1  0
 13  7  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  6
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 20 23  1  0
 17 19  1  0
  5  6  1  0
 11 24  2  0
M  END
> <Source_Id>
C10431

> <Synonyms>
Caffeic acid 3-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caffeic acid 3-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(\C=C\C(=O)O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7425

> <Molecular_Formula>
C15H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.095085

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    2.5917   -0.6292    0.0000 C   0  0
    2.5917   -1.4458    0.0000 C   0  0
    3.2995   -1.8542    0.0000 C   0  0
    4.0032   -1.4458    0.0000 C   0  0
    4.0032   -0.6292    0.0000 C   0  0
    3.2995   -0.2208    0.0000 C   0  0
    4.7138   -0.2214    0.0000 C   0  0
    5.4196   -0.6302    0.0000 C   0  0
    6.1261   -0.2224    0.0000 C   0  0
    7.0028   -0.7230    0.0000 O   0  0
    1.8857   -0.2205    0.0000 O   0  0
    1.8857   -1.8545    0.0000 O   0  0
    6.1267    0.5942    0.0000 O   0  0
    7.0833   -1.5458    0.0000 C   0  0
    7.0833   -2.3625    0.0000 C   0  0  2  0  0  0
    7.7912   -2.7708    0.0000 C   0  0
    8.4990   -2.3625    0.0000 C   0  0  1  0  0  0
    8.4990   -1.5458    0.0000 C   0  0
    7.7912   -1.1375    0.0000 C   0  0  1  0  0  0
    7.7922   -0.3208    0.0000 C   0  0
    8.4989    0.0866    0.0000 O   0  0
    7.0866    0.0884    0.0000 O   0  0
    6.3774   -2.7712    0.0000 O   0  0
    9.2055   -2.7703    0.0000 O   0  0
  2 12  1  0
  6  1  2  0
  9 13  2  0
  5  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3  4  1  0
 19 20  1  1
  9 10  1  0
 20 21  1  0
  4  5  2  0
 20 22  2  0
 19 10  1  6
  1 11  1  0
 15 23  1  6
  5  6  1  0
 17 24  1  1
M  END
> <Source_Id>
C10432

> <Synonyms>
1-Caffeoyl-4-deoxyquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Caffeoyl-4-deoxyquinic acid

> <Canonical_Smiles>
O[C@H]1C[C@H](O)CC(C1)(OC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)O

> <MMDid>
7426

> <Molecular_Formula>
C16H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.10017

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   -1.3655   -0.1034    0.0000 C   0  0  2  0  0  0
   -2.0828    0.3103    0.0000 O   0  0
   -1.3621   -0.9276    0.0000 C   0  0  1  0  0  0
   -0.6517    0.3103    0.0000 O   0  0
   -2.7966   -0.1034    0.0000 C   0  0  1  0  0  0
   -2.0793   -1.3448    0.0000 C   0  0  2  0  0  0
   -0.6483   -1.3414    0.0000 O   0  0
    0.0586   -0.1034    0.0000 C   0  0
   -2.7966   -0.9310    0.0000 C   0  0  2  0  0  0
   -3.5103    0.3069    0.0000 C   0  0
   -2.0793   -2.1690    0.0000 O   0  0
    0.7724    0.3103    0.0000 C   0  0
    0.0586   -0.9276    0.0000 O   0  0
   -3.5103   -1.3448    0.0000 O   0  0
   -4.2276   -0.1069    0.0000 O   0  0
    1.4862   -0.1034    0.0000 C   0  0
    2.1966    0.3103    0.0000 C   0  0
    2.1966    1.1345    0.0000 C   0  0
    2.9138   -0.1034    0.0000 C   0  0
    2.9138    1.5483    0.0000 C   0  0
    3.6276    0.3103    0.0000 C   0  0
    3.6276    1.1345    0.0000 C   0  0
    2.9138    2.3724    0.0000 O   0  0
    4.3414    1.5483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  2  0
  9 14  1  6
 10 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
  6  9  1  0
 21 22  1  0
M  END
> <Source_Id>
C10433

> <Synonyms>
1-Caffeoyl-beta-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Caffeoyl-beta-D-glucose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7427

> <Molecular_Formula>
C15H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.095085

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   14.5418  -15.6789    0.0000 C   0  0  2  0  0  0
   14.5349  -14.8555    0.0000 C   0  0
   13.8288  -16.0954    0.0000 C   0  0  1  0  0  0
   15.2583  -16.0988    0.0000 O   0  0
   13.8184  -14.4451    0.0000 C   0  0
   13.1122  -15.6892    0.0000 C   0  0  1  0  0  0
   13.8322  -16.9223    0.0000 O   0  0
   15.9714  -15.6892    0.0000 C   0  0
   13.1087  -14.8624    0.0000 C   0  0
   13.8150  -13.6217    0.0000 C   0  0
   12.3991  -16.1023    0.0000 O   0  0
   16.6776  -16.1023    0.0000 C   0  0
   15.9714  -14.8624    0.0000 O   0  0
   13.0984  -13.2121    0.0000 O   0  0
   14.5280  -13.2052    0.0000 O   0  0
   17.3948  -15.6927    0.0000 C   0  0
   18.1079  -16.1057    0.0000 C   0  0
   18.8245  -15.6927    0.0000 C   0  0
   18.1079  -16.9292    0.0000 C   0  0
   19.5341  -16.1057    0.0000 C   0  0
   18.8245  -17.3430    0.0000 C   0  0
   19.5341  -16.9292    0.0000 C   0  0
   20.2505  -15.6927    0.0000 O   0  0
   20.2505  -17.3430    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  6
  8 12  1  0
  8 13  2  0
 10 14  2  0
 10 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
  6  9  1  0
 21 22  2  0
M  END
> <Source_Id>
C10434

> <Synonyms>
5-O-Caffeoylshikimic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-Caffeoylshikimic acid

> <Canonical_Smiles>
O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O

> <MMDid>
7428

> <Molecular_Formula>
C16H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.08452

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -1.0759    0.3552    0.0000 C   0  0
   -1.0759   -0.4724    0.0000 C   0  0
   -0.3552    0.7690    0.0000 C   0  0
   -1.8655    0.6138    0.0000 O   0  0
   -0.3552   -0.8897    0.0000 C   0  0
   -1.8690   -0.7310    0.0000 O   0  0
    0.3586    0.3552    0.0000 C   0  0
   -2.3517   -0.0586    0.0000 C   0  0
    0.3586   -0.4724    0.0000 C   0  0
    1.0724    0.7690    0.0000 C   0  0
    1.0724   -0.8862    0.0000 O   0  0
    1.7897    0.3552    0.0000 C   0  0
    1.7897   -0.4690    0.0000 C   0  0
    2.5069    0.7690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C10435

> <Synonyms>
Carpacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carpacin

> <Canonical_Smiles>
COc1cc2OCOc2cc1\C=C\C

> <MMDid>
7429

> <Molecular_Formula>
C11H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.078645

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    1.2793    1.0966    0.0000 C   0  0
    1.2793    0.2690    0.0000 C   0  0  1  0  0  0
    1.9931    1.5035    0.0000 C   0  0
    0.5586    1.5069    0.0000 C   0  0
    0.5621   -0.1483    0.0000 O   0  0
    1.9897   -0.1483    0.0000 C   0  0
    1.9931    2.3345    0.0000 C   0  0
    0.5621    2.3345    0.0000 C   0  0
    0.5586   -0.9724    0.0000 C   0  0  1  0  0  0
    1.9897   -0.9759    0.0000 C   0  0
    1.2793    2.7517    0.0000 C   0  0
   -0.1552   -1.3828    0.0000 C   0  0
    1.2759   -1.3862    0.0000 C   0  0
    1.2793    3.5793    0.0000 O   0  0
   -0.8724   -0.9690    0.0000 C   0  0
    1.9966    3.9931    0.0000 C   0  0
   -1.5862   -1.3793    0.0000 C   0  0
   -1.5862   -2.2069    0.0000 C   0  0
   -2.3034   -0.9655    0.0000 C   0  0
   -2.3034   -2.6241    0.0000 C   0  0
   -3.0241   -1.3793    0.0000 C   0  0
   -3.0241   -2.2069    0.0000 C   0  0
   -3.7414   -2.6241    0.0000 O   0  0
  2  1  1  6
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 12  1  6
  9 13  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 22 23  1  0
  8 11  1  0
 10 13  1  0
 21 22  1  0
M  END
> <Source_Id>
C10436

> <Synonyms>
Centrolobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Centrolobine

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2CCC[C@H](CCc3ccc(O)cc3)O2

> <MMDid>
7430

> <Molecular_Formula>
C20H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.172545

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   -0.3138    0.1345    0.0000 C   0  0  1  0  0  0
    0.3966   -0.2793    0.0000 C   0  0  1  0  0  0
   -1.0310   -0.2828    0.0000 O   0  0
   -0.3172    0.9621    0.0000 C   0  0
    1.1138    0.1379    0.0000 O   0  0
    0.4000   -1.1069    0.0000 C   0  0
   -1.7483    0.1310    0.0000 C   0  0
    0.3966    1.3759    0.0000 O   0  0
   -1.0379    1.3724    0.0000 O   0  0
    1.8310   -0.2759    0.0000 C   0  0
   -0.3138   -1.5207    0.0000 O   0  0
    1.1172   -1.5172    0.0000 O   0  0
   -2.4655   -0.2862    0.0000 C   0  0
   -1.7517    0.9586    0.0000 O   0  0
    2.5483    0.1414    0.0000 C   0  0
    1.8310   -1.1035    0.0000 O   0  0
   -3.1828    0.1241    0.0000 C   0  0
    3.2655   -0.2690    0.0000 C   0  0
   -3.8966   -0.2897    0.0000 C   0  0
    3.9793    0.1448    0.0000 C   0  0
   -4.6103    0.1241    0.0000 C   0  0
   -3.8966   -1.1207    0.0000 C   0  0
    3.9828    0.9724    0.0000 C   0  0
    4.6966   -0.2690    0.0000 C   0  0
   -5.3310   -0.2897    0.0000 C   0  0
   -4.6103   -1.5345    0.0000 C   0  0
    4.7000    1.3828    0.0000 C   0  0
    5.4138    0.1448    0.0000 C   0  0
   -5.3310   -1.1207    0.0000 C   0  0
   -6.0448    0.1241    0.0000 O   0  0
    5.4172    0.9724    0.0000 C   0  0
    4.7000    2.2138    0.0000 O   0  0
   -6.0448   -1.5345    0.0000 O   0  0
    6.1310    1.3828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  1  0
 10 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  2  0
 21 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 27 31  1  0
 27 32  1  0
 29 33  1  0
 31 34  1  0
 26 29  2  0
 28 31  2  0
M  END
> <Source_Id>
C10437

> <Synonyms>
Chicoric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chicoric acid

> <Canonical_Smiles>
OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)O

> <MMDid>
7431

> <Molecular_Formula>
C22H18O12

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.07983

$$$$

  SciTegic01210910582D

 50 54  0  0  1  0            999 V2000
   -1.9780   -1.1375    0.0000 C   0  0
   -1.9780   -1.9542    0.0000 C   0  0
   -1.2701   -2.3625    0.0000 C   0  0
   -0.5623   -1.9542    0.0000 C   0  0
   -0.5623   -1.1375    0.0000 C   0  0
   -1.2701   -0.7292    0.0000 C   0  0
    9.7792    0.5125    0.0000 C   0  0
   10.4853    0.9208    0.0000 C   0  0
    8.9105    0.9667    0.0000 O   0  0
   11.1914    0.5125    0.0000 C   0  0
   11.1871   -0.2996    0.0000 C   0  0
   11.8974   -0.7079    0.0000 C   0  0
   12.6035   -0.2996    0.0000 C   0  0
   12.6035    0.5171    0.0000 C   0  0
   11.8974    0.9254    0.0000 C   0  0
   13.3097   -0.7079    0.0000 O   0  0
    6.7875    0.5583    0.0000 C   0  0  2  0  0  0
    6.7875   -0.2583    0.0000 C   0  0  2  0  0  0
    7.4954   -0.6667    0.0000 C   0  0  1  0  0  0
    8.2032   -0.2583    0.0000 C   0  0  2  0  0  0
    8.2032    0.5583    0.0000 C   0  0  1  0  0  0
    7.4954    0.9667    0.0000 O   0  0
    6.0816    0.9670    0.0000 C   0  0
    6.0816   -0.6670    0.0000 O   0  0
    7.4964   -1.4833    0.0000 O   0  0
    8.9096   -0.6661    0.0000 O   0  0
    1.5958   -2.5083    0.0000 C   0  0
    1.5958   -3.3250    0.0000 C   0  0  2  0  0  0
    2.3037   -3.7333    0.0000 C   0  0  1  0  0  0
    3.0074   -3.3250    0.0000 C   0  0  2  0  0  0
    3.0074   -2.5083    0.0000 C   0  0  1  0  0  0
    2.3037   -2.1000    0.0000 O   0  0
    3.8346   -2.0214    0.0000 O   0  0
    3.7138   -3.7328    0.0000 O   0  0
    2.3047   -4.5500    0.0000 O   0  0
    0.8857   -3.7337    0.0000 O   0  0
    3.1250    0.0208    0.0000 C   0  0  1  0  0  0
    3.1250   -0.7958    0.0000 C   0  0  1  0  0  0
    3.8329   -1.2042    0.0000 C   0  0  2  0  0  0
    4.5365   -0.7958    0.0000 C   0  0  2  0  0  0
    4.5365    0.0208    0.0000 C   0  0  1  0  0  0
    3.8329    0.4292    0.0000 O   0  0
    2.4191    0.4295    0.0000 C   0  0
    2.3857   -1.2170    0.0000 O   0  0
    0.8500   -1.1375    0.0000 C   0  0
    1.5603   -0.7292    0.0000 C   0  0
    1.5603    0.0875    0.0000 O   0  0
    5.3180    0.5120    0.0000 O   0  0
    0.1439   -0.7292    0.0000 C   0  0
    5.2471   -1.2036    0.0000 O   0  0
 19 25  1  1
 10 11  2  0
 20 26  1  6
 21  9  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7  8  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 13 16  1  0
 31 33  1  1
  2  3  2  0
 30 34  1  6
  7  9  1  0
 29 35  1  1
  3  4  1  0
 28 36  1  6
  8 10  1  0
  4  5  2  0
  5  6  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 20 21  1  0
 37 43  1  6
 21 22  1  0
 38 44  1  1
 22 17  1  0
  6  1  2  0
 45 46  1  0
 46 44  1  0
 17 23  1  1
 46 47  2  0
 39 33  1  6
 41 48  1  1
 48 23  1  0
 18 24  1  6
 45 49  2  0
 49  5  1  0
  1  2  1  0
 40 50  1  6
M  END
> <Source_Id>
C10439

> <Synonyms>
4'-Cinnamoylmussatioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Cinnamoylmussatioside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1OC(=O)\C=C\c5ccccc5

> <MMDid>
7432

> <Molecular_Formula>
C34H44O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.26294

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    5.8510  -18.7283    0.0000 C   0  0  1  0  0  0
    6.5641  -18.3145    0.0000 C   0  0  1  0  0  0
    5.1345  -18.3145    0.0000 C   0  0  1  0  0  0
    5.8510  -19.5517    0.0000 O   0  0
    6.5641  -17.4876    0.0000 C   0  0
    7.2772  -18.7249    0.0000 O   0  0
    5.1345  -17.4876    0.0000 C   0  0
    4.4172  -18.7283    0.0000 O   0  0
    5.1379  -19.9613    0.0000 C   0  0
    5.8510  -17.0780    0.0000 C   0  0  1  0  0  0
    4.4241  -19.5483    0.0000 C   0  0
    5.1379  -20.7848    0.0000 O   0  0
    5.8510  -16.2512    0.0000 C   0  0
    5.1310  -16.6642    0.0000 O   0  0
    3.7145  -19.9613    0.0000 C   0  0
    6.5676  -15.8408    0.0000 O   0  0
    5.1379  -15.8374    0.0000 O   0  0
    3.0014  -19.5483    0.0000 C   0  0
    2.2884  -19.9648    0.0000 C   0  0
    2.9980  -18.7214    0.0000 C   0  0
    1.5719  -19.5552    0.0000 C   0  0
    2.2815  -18.3145    0.0000 C   0  0
    1.5684  -18.7283    0.0000 C   0  0
    0.8518  -18.3214    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  1
 10 14  1  6
 11 15  2  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
  7 10  1  0
 22 23  2  0
M  END
> <Source_Id>
C10441

> <Synonyms>
4-p-Coumaroylquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-p-Coumaroylquinic acid

> <Canonical_Smiles>
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c2ccc(O)cc2)C(=O)O

> <MMDid>
7433

> <Molecular_Formula>
C16H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.10017

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   -2.8586    0.0862    0.0000 C   0  0
   -3.5759    0.5034    0.0000 C   0  0
   -2.8586   -0.7448    0.0000 C   0  0
   -2.1517    0.5034    0.0000 C   0  0
   -4.2966    0.0862    0.0000 C   0  0
   -3.5759   -1.1552    0.0000 C   0  0
   -1.4345    0.0897    0.0000 C   0  0
   -4.2966   -0.7448    0.0000 C   0  0
   -5.0138    0.5034    0.0000 O   0  0
   -0.7172    0.5069    0.0000 C   0  0
   -5.0138   -1.1552    0.0000 O   0  0
   -5.7345    0.0862    0.0000 C   0  0
    0.0000    0.0931    0.0000 C   0  0
   -0.7207    1.3345    0.0000 O   0  0
    0.7172    0.5103    0.0000 C   0  0
    1.4310    0.0966    0.0000 C   0  0
    0.7138    1.3379    0.0000 O   0  0
    2.1483    0.5138    0.0000 C   0  0
    2.8621    0.1034    0.0000 C   0  0
    3.5828    0.5138    0.0000 C   0  0
    2.8586   -0.7276    0.0000 C   0  0
    4.3000    0.0931    0.0000 C   0  0
    3.5759   -1.1448    0.0000 C   0  0
    4.2966   -0.7345    0.0000 C   0  0
    5.0207    0.5069    0.0000 O   0  0
    5.0103   -1.1517    0.0000 O   0  0
    5.7379    0.0862    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
  6  8  2  0
 23 24  2  0
M  END
> <Source_Id>
C10443

> <Synonyms>
Curcumin
 Kacha haldi

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Curcumin

> <Canonical_Smiles>
COc1cc(\C=C\C(=C\C(=O)\C=C\c2ccc(O)c(OC)c2)\O)ccc1O

> <MMDid>
7434

> <Molecular_Formula>
C21H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.12599

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -2.1828    0.2793    0.0000 C   0  0
   -2.1828   -0.5483    0.0000 C   0  0
   -1.4621    0.6966    0.0000 C   0  0
   -2.9000    0.6966    0.0000 O   0  0
   -1.4621   -0.9621    0.0000 C   0  0
   -2.9000   -0.9621    0.0000 O   0  0
   -0.7483    0.2793    0.0000 C   0  0
   -3.6172    0.2793    0.0000 C   0  0
   -0.7483   -0.5483    0.0000 C   0  0
   -3.6172   -0.5483    0.0000 C   0  0
   -0.0345    0.6931    0.0000 C   0  0
    0.6828    0.2759    0.0000 C   0  0
    1.3966    0.6897    0.0000 C   0  0
    2.1138    0.2724    0.0000 N   0  0
    1.4000    1.5172    0.0000 O   0  0
    2.1103   -0.5586    0.0000 C   0  0
    2.8345    0.6862    0.0000 C   0  0
    2.8276   -0.9724    0.0000 C   0  0
    1.3897   -0.9655    0.0000 O   0  0
    3.5517    0.2655    0.0000 C   0  0
    3.5483   -0.5655    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
  7  9  2  0
 20 21  1  0
M  END
> <Source_Id>
C10444

> <Synonyms>
3'-Demethoxypiplartine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Demethoxypiplartine

> <Canonical_Smiles>
COc1ccc(\C=C\C(=O)N2CCCCC2=O)cc1OC

> <MMDid>
7435

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    6.0927   -3.8658    0.0000 C   0  0  1  0  0  0
    6.8016   -3.4561    0.0000 C   0  0  1  0  0  0
    5.3803   -3.4561    0.0000 C   0  0  1  0  0  0
    6.8016   -2.6335    0.0000 C   0  0
    7.5105   -3.8624    0.0000 O   0  0
    5.3803   -2.6335    0.0000 C   0  0
    4.7130   -3.9158    0.0000 O   0  0
    6.0927   -2.2238    0.0000 C   0  0  1  0  0  0
    6.0927   -1.4012    0.0000 C   0  0
    5.2935   -1.6850    0.0000 O   0  0
    6.8051   -0.9949    0.0000 O   0  0
    5.3837   -0.9915    0.0000 O   0  0
    6.0936   -4.6824    0.0000 O   0  0
    3.9212   -4.3322    0.0000 C   0  0
    3.2158   -3.9191    0.0000 C   0  0
    3.9212   -5.1514    0.0000 O   0  0
    2.5103   -4.3322    0.0000 C   0  0
    1.7973   -3.9191    0.0000 C   0  0
    1.0884   -4.3357    0.0000 C   0  0
    1.7939   -3.0964    0.0000 C   0  0
    0.3760   -3.9260    0.0000 C   0  0
    1.0815   -2.6936    0.0000 C   0  0
    0.3725   -3.1033    0.0000 C   0  0
   -0.3336   -4.3426    0.0000 O   0  0
   -0.3398   -2.7005    0.0000 O   0  0
    0.9542   -0.9792    0.0000 C   0  0
    0.9542   -1.7958    0.0000 C   0  0
    1.6662   -2.2042    0.0000 C   0  0
    2.3699   -1.7958    0.0000 C   0  0
    2.3699   -0.9792    0.0000 C   0  0
    1.6662   -0.5708    0.0000 C   0  0
    0.2482   -0.5705    0.0000 O   0  0
    0.2482   -2.2045    0.0000 O   0  0
    3.0763   -2.2036    0.0000 C   0  0
    3.7863   -1.7948    0.0000 C   0  0
    4.4928   -2.2026    0.0000 C   0  0
    4.4934   -3.0192    0.0000 O   0  0
  9 12  2  0
  6  8  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 22 23  2  0
  1 13  1  6
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  2  0
  3  6  1  0
 26 32  1  0
  3  7  1  6
 27 33  1  0
  4  8  1  0
 29 34  1  0
  8  9  1  1
 34 35  2  0
  8 10  1  6
 35 36  1  0
 36 10  1  0
  9 11  1  0
 36 37  2  0
M  END
> <Source_Id>
C10445

> <Synonyms>
1,3-Dicaffeoylquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Dicaffeoylquinic acid

> <Canonical_Smiles>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <MMDid>
7436

> <Molecular_Formula>
C25H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.12678

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   12.2982   -7.9428    0.0000 C   0  0
   11.5862   -8.3657    0.0000 C   0  0
   13.0206   -8.3474    0.0000 C   0  0
   12.2876   -7.1153    0.0000 C   0  0
   11.5968   -9.1933    0.0000 C   0  0
   10.8638   -7.9611    0.0000 C   0  0
   13.7359   -7.9244    0.0000 C   0  0
   13.0312   -9.1749    0.0000 O   0  0
   12.9994   -6.6888    0.0000 C   0  0
   10.8814   -9.6162    0.0000 C   0  0
   12.3194   -9.6013    0.0000 O   0  0
   10.1553   -8.3805    0.0000 C   0  0
   13.7254   -7.0969    0.0000 C   0  0
   14.4584   -8.3290    0.0000 O   0  0
   12.9888   -5.8579    0.0000 C   0  0
   10.1623   -9.2081    0.0000 C   0  0
   10.8920  -10.4472    0.0000 O   0  0
    9.4363   -7.9828    0.0000 C   0  0
   15.1737   -7.9060    0.0000 C   0  0
   13.7007   -5.4350    0.0000 C   0  0
   10.1835  -10.8666    0.0000 C   0  0
    8.7245   -8.4057    0.0000 C   0  0
   13.6901   -4.6074    0.0000 C   0  0
    8.0020   -8.0080    0.0000 C   0  0
   14.4019   -4.1811    0.0000 O   0  0
   12.9642   -4.1995    0.0000 O   0  0
    7.2901   -8.4275    0.0000 O   0  0
    7.9914   -7.1771    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 12 18  1  0
 14 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  2  0
  9 13  2  0
 12 16  2  0
M  END
> <Source_Id>
C10446

> <Synonyms>
Diferulic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diferulic acid

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)cc(c1O)c2cc(\C=C\C(=O)O)cc(OC)c2O

> <MMDid>
7437

> <Molecular_Formula>
C20H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10017

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   11.8139  -10.2708    0.0000 C   0  0
   11.0967  -10.6811    0.0000 C   0  0
   12.5311  -10.6846    0.0000 C   0  0
   11.8105   -9.4467    0.0000 C   0  0
   11.0932  -11.5122    0.0000 C   0  0
   12.5311  -11.5087    0.0000 C   0  0
   12.5242   -9.0294    0.0000 C   0  0
   11.8139  -11.9294    0.0000 C   0  0
   12.5242   -8.2018    0.0000 C   0  0
   11.8139  -12.7570    0.0000 O   0  0
   13.2415   -7.7880    0.0000 O   0  0
   11.8036   -7.7915    0.0000 O   0  0
   13.2470  -11.9188    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
  6  8  2  0
  6 13  1  0
M  END
> <Source_Id>
C10447
HMDB00423

> <Synonyms>
Dihydrocaffeic acid
 3,4-Dihydroxyphenylpropionic acid
3,4-Dihydroxyhydrocinnamic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dihydrocaffeic acid

> <Canonical_Smiles>
OC(=O)CCc1ccc(O)c(O)c1

> <MMDid>
7438

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    7.5098   -6.9792    0.0000 C   0  0
    6.7926   -7.3895    0.0000 C   0  0
    8.2270   -7.3930    0.0000 C   0  0
    7.5064   -6.1551    0.0000 C   0  0
    6.7891   -8.2206    0.0000 C   0  0
    8.2270   -8.2171    0.0000 C   0  0
    8.2201   -5.7378    0.0000 C   0  0
    7.5098   -8.6378    0.0000 C   0  0
    8.2201   -4.9102    0.0000 C   0  0
    7.5098   -9.4654    0.0000 O   0  0
    7.4995   -4.4999    0.0000 O   0  0
    8.9429   -8.6271    0.0000 O   0  0
    9.6559   -8.2121    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6  8  2  0
  6 12  1  0
  1  2  1  0
 12 13  1  0
M  END
> <Source_Id>
C10448
CPD-94

> <Synonyms>
Dihydroconiferyl alcohol
dihydroconiferyl alcohol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dihydroconiferyl alcohol

> <Canonical_Smiles>
COc1cc(CCCO)ccc1O

> <MMDid>
7439

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   -0.9897   -0.2310    0.0000 C   0  0
   -0.2690   -0.6448    0.0000 C   0  0
   -0.9897    0.5931    0.0000 C   0  0
   -1.7759   -0.4862    0.0000 O   0  0
    0.4448   -0.2310    0.0000 C   0  0
   -0.2690   -1.4724    0.0000 O   0  0
   -0.2690    1.0138    0.0000 C   0  0
   -1.7759    0.8517    0.0000 O   0  0
   -2.2586    0.1828    0.0000 C   0  0
    0.4483    0.5966    0.0000 C   0  0
    1.1586   -0.6483    0.0000 O   0  0
   -0.9862   -1.8931    0.0000 C   0  0
    1.1655    1.0103    0.0000 C   0  0
    1.8793   -0.2379    0.0000 C   0  0
    1.8828    0.5897    0.0000 C   0  0
    2.5966    1.0138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  2  0
  7 10  1  0
  8  9  1  0
M  END
> <Source_Id>
C10449

> <Synonyms>
Dillapiole
 Dillapiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dillapiole

> <Canonical_Smiles>
COc1c(CC=C)cc2OCOc2c1OC

> <MMDid>
7440

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910582D

 55 59  0  0  1  0            999 V2000
    0.4172   -0.2690    0.0000 C   0  0  1  0  0  0
    1.1345   -0.6793    0.0000 C   0  0  1  0  0  0
    0.4172    0.5586    0.0000 C   0  0  2  0  0  0
   -0.2966   -0.6828    0.0000 O   0  0
    1.8483   -0.2655    0.0000 C   0  0  2  0  0  0
    1.1345   -1.5069    0.0000 O   0  0
    1.1310    0.9724    0.0000 O   0  0
   -0.3000    0.9690    0.0000 C   0  0
   -1.0103   -0.2690    0.0000 C   0  0
    1.8483    0.5586    0.0000 C   0  0  1  0  0  0
    2.5655   -0.6793    0.0000 O   0  0
    0.4172   -1.9172    0.0000 C   0  0  1  0  0  0
   -0.3000    1.7966    0.0000 O   0  0
   -1.7241   -0.6828    0.0000 C   0  0
   -1.0103    0.5552    0.0000 O   0  0
    2.5621    0.9690    0.0000 O   0  0
    0.4207   -2.7448    0.0000 C   0  0  1  0  0  0
   -0.2966   -1.5069    0.0000 O   0  0
   -1.0172    2.2103    0.0000 C   0  0  2  0  0  0
   -2.4345   -0.2690    0.0000 C   0  0
    3.2724    0.5552    0.0000 C   0  0
   -0.2966   -3.1586    0.0000 C   0  0  1  0  0  0
    1.1345   -3.1586    0.0000 O   0  0
   -1.0138   -1.9207    0.0000 C   0  0  2  0  0  0
   -1.0241    3.0345    0.0000 O   0  0
   -1.7310    1.7931    0.0000 C   0  0  1  0  0  0
   -3.1483   -0.6828    0.0000 C   0  0
    3.9862    0.9655    0.0000 C   0  0
   -1.0138   -2.7483    0.0000 C   0  0  2  0  0  0
   -0.2931   -3.9862    0.0000 O   0  0
   -1.7276   -1.5103    0.0000 C   0  0
   -1.7379    3.4448    0.0000 C   0  0  1  0  0  0
   -2.4483    2.2034    0.0000 C   0  0  2  0  0  0
   -1.7276    0.9690    0.0000 O   0  0
   -3.8655   -0.2690    0.0000 C   0  0
   -3.1448   -1.5069    0.0000 C   0  0
    4.6966    0.5517    0.0000 C   0  0
   -1.7276   -3.1621    0.0000 O   0  0
   -2.4517    3.0276    0.0000 C   0  0  2  0  0  0
   -1.7448    4.2690    0.0000 C   0  0
   -3.1586    1.7862    0.0000 O   0  0
   -4.5793   -0.6828    0.0000 C   0  0
   -3.8621   -1.9241    0.0000 C   0  0
    5.4138    0.9655    0.0000 C   0  0
    4.6966   -0.2724    0.0000 C   0  0
   -3.1690    3.4379    0.0000 O   0  0
   -1.0310    4.6862    0.0000 O   0  0
   -4.5793   -1.5103    0.0000 C   0  0
   -5.2966   -0.2724    0.0000 O   0  0
    6.1276    0.5517    0.0000 C   0  0
    5.4138   -0.6862    0.0000 C   0  0
   -5.2931   -1.9241    0.0000 O   0  0
    6.1276   -0.2724    0.0000 C   0  0
    6.8414    0.9655    0.0000 O   0  0
    6.8414   -0.6862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
 12  6  1  1
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 12 18  1  0
 19 13  1  1
 14 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  1  6
 24 31  1  6
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  2  0
 28 37  1  0
 29 38  1  1
 32 39  1  0
 32 40  1  1
 33 41  1  1
 35 42  2  0
 36 43  1  0
 37 44  2  0
 37 45  1  0
 39 46  1  6
 40 47  1  0
 42 48  1  0
 42 49  1  0
 44 50  1  0
 45 51  2  0
 48 52  1  0
 50 53  2  0
 50 54  1  0
 53 55  1  0
  7 10  1  0
 24 29  1  0
 33 39  1  0
 43 48  2  0
 51 53  1  0
M  END
> <Source_Id>
C10450

> <Synonyms>
Echinacoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echinacoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC(=O)\C=C\c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7441

> <Molecular_Formula>
C35H46O20

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.25825

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   15.2373  -14.7671    0.0000 C   0  0
   15.2375  -13.9391    0.0000 C   0  0
   15.9558  -15.1848    0.0000 C   0  0
   14.5204  -15.1804    0.0000 O   0  0
   15.9575  -13.5239    0.0000 C   0  0
   14.5191  -13.5214    0.0000 O   0  0
   16.6727  -14.7714    0.0000 C   0  0
   15.9603  -16.0140    0.0000 O   0  0
   13.8007  -14.7675    0.0000 C   0  0
   16.6743  -13.9386    0.0000 C   0  0
   13.8022  -13.9347    0.0000 C   0  0
   15.2404  -16.4291    0.0000 C   0  0
   17.3882  -13.5269    0.0000 C   0  0
   18.1032  -13.9386    0.0000 C   0  0
   18.8185  -13.5223    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
  7 10  2  0
M  END
> <Source_Id>
C10451

> <Synonyms>
Elemicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elemicin

> <Canonical_Smiles>
COc1cc(CC=C)cc(OC)c1OC

> <MMDid>
7442

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   11.7927   -7.5871    0.0000 C   0  0
   11.7927   -8.4147    0.0000 C   0  0
   11.0823   -7.1733    0.0000 C   0  0
   12.5065   -7.1733    0.0000 C   0  0
   11.0823   -8.8319    0.0000 C   0  0
   10.3616   -7.5871    0.0000 C   0  0
   13.2237   -7.5802    0.0000 C   0  0
   10.3616   -8.4147    0.0000 C   0  0
   13.9409   -7.1698    0.0000 C   0  0
    9.6444   -8.8319    0.0000 O   0  0
    8.9237   -8.4147    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
  6  8  1  0
M  END
> <Source_Id>
C10452
CPD-6484

> <Synonyms>
Estragole
methylchavicol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Estragole

> <Canonical_Smiles>
COc1ccc(CC=C)cc1

> <MMDid>
7443

> <Molecular_Formula>
C10H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.088815

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   19.4613  -12.6079    0.0000 C   0  0
   20.6629  -11.8819    0.0000 C   0  0
   19.4847  -14.0097    0.0000 C   0  0
   18.2332  -11.9274    0.0000 O   0  0
   21.8831  -12.5606    0.0000 C   0  0
   20.7227  -14.6843    0.0000 C   0  0
   18.2880  -14.7328    0.0000 O   0  0
   17.0316  -12.6535    0.0000 C   0  0
   21.9162  -13.9563    0.0000 C   0  0
   23.0718  -11.8355    0.0000 C   0  0
   24.2989  -12.5032    0.0000 C   0  0
   25.4956  -11.7801    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
  6  9  1  0
M  END
> <Source_Id>
C10453
HMDB05809
CPD-6481
D04117

> <Synonyms>
Eugenol
Eugenol
eugenol
Eugenol (USP)

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Eugenol

> <Canonical_Smiles>
COc1cc(CC=C)ccc1O

> <MMDid>
7444

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    6.6111   -8.8346    0.0000 C   0  0
    6.6311   -9.6595    0.0000 C   0  0
    7.3168   -8.4023    0.0000 C   0  0
    5.8818   -8.4362    0.0000 O   0  0
    7.3604  -10.0579    0.0000 C   0  0
    5.9224  -10.0936    0.0000 O   0  0
    8.0454   -8.7931    0.0000 C   0  0
    5.1761   -8.8686    0.0000 C   0  0
    8.0644   -9.6227    0.0000 C   0  0
    5.1968   -9.7010    0.0000 C   0  0
    8.7464   -8.3597    0.0000 C   0  0
    9.4721   -8.7522    0.0000 C   0  0
   10.1749   -8.3217    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
  7  9  2  0
M  END
> <Source_Id>
C10454
CPD-6482

> <Synonyms>
Eugenol methyl ether
 O-Methyleugenol
methyleugenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Eugenol methyl ether

> <Canonical_Smiles>
COc1ccc(CC=C)cc1OC

> <MMDid>
7445

> <Molecular_Formula>
C11H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.09938

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   11.2142   -7.5916    0.0000 C   0  0
   10.4970   -8.0054    0.0000 C   0  0
   11.2142   -6.7675    0.0000 C   0  0
   11.8280   -8.1468    0.0000 O   0  0
    9.7866   -7.5916    0.0000 C   0  0
   10.6659   -8.8123    0.0000 O   0  0
   10.4970   -6.3537    0.0000 C   0  0
   11.4901   -8.9020    0.0000 C   0  0
    9.7866   -6.7675    0.0000 C   0  0
   10.4970   -5.5296    0.0000 C   0  0
   11.2115   -5.1171    0.0000 C   0  0
   11.2115   -4.2964    0.0000 C   0  0
   11.9225   -3.8822    0.0000 N   0  0
   10.4977   -3.8861    0.0000 O   0  0
   12.6503   -4.2834    0.0000 C   0  0
   13.3563   -3.8515    0.0000 C   0  0
   14.0782   -4.2493    0.0000 C   0  0
   13.3372   -3.0279    0.0000 C   0  0
  5  9  1  0
  7 10  1  0
  6  8  1  0
  7  9  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 11 10  2  0
M  END
> <Source_Id>
C10455

> <Synonyms>
Fagaramide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fagaramide

> <Canonical_Smiles>
CC(C)CNC(=O)\C=C\c1ccc2OCOc2c1

> <MMDid>
7446

> <Molecular_Formula>
C14H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.120844

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
    0.2621    0.0207    0.0000 C   0  0  2  0  0  0
    0.2621   -0.8034    0.0000 C   0  0  2  0  0  0
    0.9759    0.4379    0.0000 O   0  0
   -0.4552    0.4345    0.0000 C   0  0
    0.9793   -1.2172    0.0000 C   0  0  1  0  0  0
   -0.4517   -1.2172    0.0000 O   0  0
    1.6931    0.0241    0.0000 C   0  0  2  0  0  0
   -0.4552    1.2586    0.0000 O   0  0
    1.6965   -0.8034    0.0000 C   0  0  2  0  0  0
    0.9793   -2.0414    0.0000 O   0  0
   -1.1655   -0.8069    0.0000 C   0  0
    2.4069    0.4310    0.0000 O   0  0
   -1.1724    1.6724    0.0000 C   0  0  1  0  0  0
    2.4103   -1.2138    0.0000 O   0  0
   -1.8828   -1.2172    0.0000 C   0  0
   -1.1655    0.0172    0.0000 O   0  0
    3.1172    0.0207    0.0000 C   0  0
   -1.1759    2.5000    0.0000 C   0  0  1  0  0  0
   -1.8862    1.2586    0.0000 O   0  0
   -2.5931   -0.8069    0.0000 C   0  0
    3.8310    0.4276    0.0000 C   0  0
   -1.8931    2.9069    0.0000 C   0  0  1  0  0  0
   -0.4655    2.9138    0.0000 O   0  0
   -2.6034    1.6655    0.0000 C   0  0  2  0  0  0
   -3.3069   -1.2172    0.0000 C   0  0
    4.5448    0.0172    0.0000 C   0  0
   -2.6069    2.4931    0.0000 C   0  0  2  0  0  0
   -1.8966    3.7345    0.0000 O   0  0
   -3.3138    1.2517    0.0000 C   0  0
   -4.0241   -0.8069    0.0000 C   0  0
   -3.3034   -2.0448    0.0000 C   0  0
    5.2586    0.4276    0.0000 C   0  0
    4.5448   -0.8103    0.0000 C   0  0
   -3.3241    2.9000    0.0000 O   0  0
   -4.7379   -1.2207    0.0000 C   0  0
   -4.0207   -2.4586    0.0000 C   0  0
    5.9724    0.0172    0.0000 C   0  0
    5.2586   -1.2207    0.0000 C   0  0
   -4.7379   -2.0483    0.0000 C   0  0
   -5.4552   -0.8069    0.0000 O   0  0
    5.9724   -0.8103    0.0000 C   0  0
    6.6862    0.4276    0.0000 O   0  0
   -5.4517   -2.4586    0.0000 O   0  0
    6.6862   -1.2207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
 13  8  1  6
  9 14  1  6
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  1  1
 24 29  1  1
 25 30  1  0
 25 31  2  0
 26 32  2  0
 26 33  1  0
 27 34  1  6
 30 35  2  0
 31 36  1  0
 32 37  1  0
 33 38  2  0
 35 39  1  0
 35 40  1  0
 37 41  2  0
 37 42  1  0
 39 43  1  0
 41 44  1  0
  7  9  1  0
 24 27  1  0
 36 39  2  0
 38 41  1  0
M  END
> <Source_Id>
C10456

> <Synonyms>
Forsythiaside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Forsythiaside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7447

> <Molecular_Formula>
C29H36O15

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.205425

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    0.2517    0.3966    0.0000 C   0  0
    0.9690   -0.0207    0.0000 C   0  0
   -0.4690   -0.0172    0.0000 C   0  0
    0.2552    1.2276    0.0000 C   0  0
    0.9621   -0.8517    0.0000 C   0  0
    1.6862    0.3931    0.0000 C   0  0
   -1.1862    0.4034    0.0000 C   0  0
   -0.4724   -0.8448    0.0000 O   0  0
   -0.4621    1.6414    0.0000 O   0  0
    1.6793   -1.2655    0.0000 C   0  0
    0.2414   -1.2586    0.0000 O   0  0
    2.4035   -0.0276    0.0000 C   0  0
   -1.1828    1.2310    0.0000 C   0  0
   -1.8966   -0.0138    0.0000 C   0  0
    2.4000   -0.8552    0.0000 C   0  0
    0.2345   -2.0862    0.0000 C   0  0
   -1.8966    1.6448    0.0000 C   0  0
   -2.6138    0.4034    0.0000 C   0  0
   -1.8966   -0.8414    0.0000 O   0  0
    3.1103   -1.2724    0.0000 O   0  0
   -2.6138    1.2310    0.0000 C   0  0
    3.8310   -0.8621    0.0000 C   0  0
   -3.3310    1.6448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  7 14  1  0
 10 15  2  0
 11 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
 20 22  1  0
 21 23  1  0
  9 13  1  0
 12 15  1  0
 18 21  1  0
M  END
> <Source_Id>
C10457
CPD-4569

> <Synonyms>
Homoferreirin
homoferreirin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Homoferreirin

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1

> <MMDid>
7448

> <Molecular_Formula>
C17H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.09469

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    9.6369   -8.6629    0.0000 C   0  0  2  0  0  0
   10.4645   -8.6629    0.0000 C   0  0  2  0  0  0
    9.3818   -7.8767    0.0000 C   0  0
    8.8300   -8.2836    0.0000 C   0  0
    9.1542   -9.3284    0.0000 O   0  0
   10.7197   -7.8767    0.0000 C   0  0  1  0  0  0
   10.9473   -9.3284    0.0000 O   0  0
   10.0507   -7.3905    0.0000 O   0  0
    8.1645   -8.6629    0.0000 O   0  0
   11.5059   -7.6250    0.0000 O   0  0
   14.3852   -7.6250    0.0000 C   0  0  1  0  0  0
   13.6645   -7.2147    0.0000 O   0  0
   15.1025   -7.2147    0.0000 O   0  0
   14.3852   -8.4560    0.0000 C   0  0  1  0  0  0
   12.9439   -7.6284    0.0000 C   0  0  2  0  0  0
   15.8163   -7.6250    0.0000 C   0  0
   13.6645   -8.8767    0.0000 C   0  0  2  0  0  0
   15.1059   -8.8733    0.0000 O   0  0
   12.2232   -7.2181    0.0000 C   0  0
   12.9439   -8.4595    0.0000 C   0  0  2  0  0  0
   15.8163   -8.4560    0.0000 C   0  0
   16.5335   -7.2147    0.0000 C   0  0
   13.6680   -9.7043    0.0000 O   0  0
   12.2266   -8.8767    0.0000 O   0  0
   16.5335   -8.8733    0.0000 C   0  0
   17.2508   -7.6250    0.0000 C   0  0
   17.2508   -8.4560    0.0000 C   0  0
   17.9645   -8.8664    0.0000 C   0  0
   18.6818   -8.4526    0.0000 C   0  0
   19.3956   -8.8629    0.0000 C   0  0
  6 10  1  1
  6  8  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  1  0
  4  9  1  0
 11 12  1  0
 11 13  1  1
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  1
 19 10  1  0
 20 24  1  6
 21 25  2  0
 22 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 17 20  1  0
 26 27  2  0
M  END
> <Source_Id>
C10458

> <Synonyms>
Furcatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furcatin

> <Canonical_Smiles>
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <MMDid>
7449

> <Molecular_Formula>
C20H28O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.16825

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -1.6035   -0.0655    0.0000 C   0  0
   -2.3138    0.3517    0.0000 C   0  0
   -1.6035   -0.8966    0.0000 C   0  0
   -0.8897    0.3517    0.0000 C   0  0
   -3.0345   -0.0655    0.0000 C   0  0
   -2.3138   -1.3069    0.0000 C   0  0
   -0.1724   -0.0621    0.0000 C   0  0
   -3.0345   -0.8966    0.0000 C   0  0
   -3.7517    0.3517    0.0000 O   0  0
    0.5448    0.3552    0.0000 C   0  0
   -3.7517   -1.3069    0.0000 O   0  0
   -4.4690   -0.0655    0.0000 C   0  0
    1.2621   -0.0586    0.0000 C   0  0
    0.5448    1.1828    0.0000 O   0  0
    1.9793    0.3586    0.0000 C   0  0
    2.6966   -0.0517    0.0000 C   0  0
    1.9759    1.1897    0.0000 O   0  0
    3.4069    0.3621    0.0000 C   0  0
    4.1241   -0.0483    0.0000 C   0  0
    4.8414    0.3690    0.0000 C   0  0
    5.5586   -0.0448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6  8  2  0
M  END
> <Source_Id>
C10459

> <Synonyms>
[6]-Gingerdione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
[6]-Gingerdione

> <Canonical_Smiles>
CCCCC\C(=C\C(=O)CCc1ccc(O)c(OC)c1)\O

> <MMDid>
7450

> <Molecular_Formula>
C17H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.16746

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   -2.8310    0.1517    0.0000 C   0  0
   -3.5483    0.5690    0.0000 C   0  0
   -2.8310   -0.6759    0.0000 C   0  0
   -2.1241    0.5655    0.0000 C   0  0
   -4.2690    0.1517    0.0000 C   0  0
   -3.5483   -1.0897    0.0000 C   0  0
   -1.4069    0.1483    0.0000 C   0  0
   -4.2690   -0.6759    0.0000 C   0  0
   -4.9862    0.5690    0.0000 O   0  0
   -0.6897    0.5621    0.0000 C   0  0
   -4.9862   -1.0897    0.0000 O   0  0
   -5.7035    0.1517    0.0000 C   0  0
    0.0276    0.1448    0.0000 C   0  0
   -0.6862    1.3897    0.0000 O   0  0
    0.7448    0.5552    0.0000 C   0  0
    1.4621    0.1414    0.0000 C   0  0
    2.1759    0.5517    0.0000 C   0  0
    2.8897    0.1345    0.0000 C   0  0
    3.6103    0.5483    0.0000 C   0  0
    2.8862   -0.6931    0.0000 C   0  0
    4.3276    0.1276    0.0000 C   0  0
    3.6034   -1.1103    0.0000 C   0  0
    4.3241   -0.7000    0.0000 C   0  0
    5.0379    0.5483    0.0000 O   0  0
    5.0379   -1.1172    0.0000 O   0  0
    5.7552    0.1345    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  6  8  2  0
 22 23  2  0
M  END
> <Source_Id>
C10460

> <Synonyms>
Gingerenone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gingerenone A

> <Canonical_Smiles>
COc1cc(CC\C=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O

> <MMDid>
7451

> <Molecular_Formula>
C21H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.162375

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.1172   -0.1655    0.0000 C   0  0  2  0  0  0
    0.6069    0.2448    0.0000 C   0  0  2  0  0  0
   -0.8241    0.2517    0.0000 C   0  0
    0.0517   -0.9759    0.0000 O   0  0
    1.2172   -0.3138    0.0000 C   0  0
    0.6103    1.0724    0.0000 C   0  0
   -0.8207    1.0759    0.0000 C   0  0
   -1.5310   -0.1586    0.0000 C   0  0
    0.8724   -1.0655    0.0000 C   0  0
    2.0448   -0.2345    0.0000 C   0  0
   -0.1034    1.4862    0.0000 O   0  0
   -1.5310    1.4897    0.0000 C   0  0
   -2.2483    0.2517    0.0000 C   0  0
    1.3517   -1.7448    0.0000 C   0  0
    2.5241   -0.9103    0.0000 C   0  0
   -2.2483    1.0759    0.0000 C   0  0
   -1.5310    2.3138    0.0000 O   0  0
    2.1793   -1.6655    0.0000 C   0  0
   -2.9621    1.4897    0.0000 O   0  0
    2.6552   -2.3379    0.0000 O   0  0
   -3.6759    1.0793    0.0000 C   0  0
    3.4759   -2.2621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 12 17  1  0
 14 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 18  1  0
M  END
> <Source_Id>
C10461

> <Synonyms>
4-Hydroxyhomopterocarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyhomopterocarpin

> <Canonical_Smiles>
COc1ccc2[C@@H]3COc4c(O)c(OC)ccc4[C@@H]3Oc2c1

> <MMDid>
7452

> <Molecular_Formula>
C17H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.099775

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   -1.6035   -0.0552    0.0000 C   0  0
   -2.3138    0.3621    0.0000 C   0  0
   -1.6035   -0.8828    0.0000 C   0  0
   -0.8897    0.3586    0.0000 C   0  0
   -3.0345   -0.0552    0.0000 C   0  0
   -2.3138   -1.2966    0.0000 C   0  0
   -0.1724   -0.0586    0.0000 C   0  0
   -3.0345   -0.8828    0.0000 C   0  0
   -3.7517    0.3621    0.0000 O   0  0
    0.5448    0.3552    0.0000 C   0  0
   -3.7517   -1.2966    0.0000 O   0  0
   -4.4690   -0.0483    0.0000 C   0  0
    1.2621   -0.0621    0.0000 C   0  0
    0.5448    1.1828    0.0000 O   0  0
    1.9793    0.3517    0.0000 C   0  0  2  0  0  0
    2.6931   -0.0655    0.0000 C   0  0
    1.9793    1.1793    0.0000 O   0  0
    3.4069    0.3448    0.0000 C   0  0
    4.1241   -0.0690    0.0000 C   0  0
    4.8414    0.3414    0.0000 C   0  0
    5.5586   -0.0759    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6  8  2  0
M  END
> <Source_Id>
C10462

> <Synonyms>
[6]-Gingerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
[6]-Gingerol

> <Canonical_Smiles>
CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1

> <MMDid>
7453

> <Molecular_Formula>
C17H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.18311

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    6.5331  -13.6333    0.0000 C   0  0
    7.2392  -13.2250    0.0000 C   0  0
    5.8270  -13.2250    0.0000 C   0  0
    5.1208  -13.6333    0.0000 C   0  0
    4.3064  -13.1125    0.0000 O   0  0
    5.1208  -14.4500    0.0000 O   0  0
    2.1875  -11.8917    0.0000 C   0  0  2  0  0  0
    2.1875  -12.7083    0.0000 C   0  0  2  0  0  0
    2.8954  -13.1167    0.0000 C   0  0  1  0  0  0
    3.5990  -12.7083    0.0000 C   0  0  2  0  0  0
    3.5990  -11.8917    0.0000 C   0  0  1  0  0  0
    2.8954  -11.4833    0.0000 O   0  0
    1.4774  -11.4830    0.0000 C   0  0
    0.7711  -11.8909    0.0000 O   0  0
    1.4774  -13.1170    0.0000 O   0  0
    2.8964  -13.9333    0.0000 O   0  0
    4.3721  -11.3964    0.0000 O   0  0
    7.9446  -13.6327    0.0000 C   0  0
    8.6508  -13.2244    0.0000 C   0  0
    8.6508  -12.4077    0.0000 C   0  0
    7.9446  -11.9994    0.0000 C   0  0
    7.2343  -12.4077    0.0000 C   0  0
    9.3569  -11.9994    0.0000 O   0  0
    5.0792  -10.1167    0.0000 C   0  0
    5.0792  -10.9333    0.0000 C   0  0  2  0  0  0
    5.7870  -11.3417    0.0000 C   0  0  2  0  0  0
    6.4907  -10.9333    0.0000 C   0  0
    6.4907  -10.1167    0.0000 C   0  0
    5.7870   -9.7083    0.0000 C   0  0
    5.7881  -12.1583    0.0000 O   0  0
  4  5  1  0
  9 16  1  1
 10  5  1  6
  1  3  2  0
 11 17  1  1
  4  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 11 12  1  0
 20 23  1  0
 12  7  1  0
  1  2  1  0
  7 13  1  1
  4  3  1  0
 13 14  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 25 17  1  6
  8 15  1  6
 26 30  1  6
M  END
> <Source_Id>
C10463

> <Synonyms>
Grandidentatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Grandidentatin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@@H]1O

> <MMDid>
7454

> <Molecular_Formula>
C21H28O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.173335

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    0.3310   -0.4241    0.0000 C   0  0  1  0  0  0
    1.0276   -0.8586    0.0000 C   0  0
   -0.3897   -0.8207    0.0000 C   0  0  2  0  0  0
    0.3517    0.3897    0.0000 C   0  0
    1.0655    0.0379    0.0000 O   0  0
    1.0035   -1.6759    0.0000 C   0  0
    1.7517   -0.4759    0.0000 C   0  0
   -1.0793   -0.4276    0.0000 O   0  0
   -0.4103   -1.6414    0.0000 C   0  0
   -0.3448    0.8172    0.0000 C   0  0
    1.0724    0.7828    0.0000 O   0  0
    1.6965   -2.1138    0.0000 C   0  0
    0.2828   -2.0690    0.0000 O   0  0
    2.4517   -0.9000    0.0000 C   0  0
   -1.0621    0.4207    0.0000 C   0  0
   -0.3276    1.6276    0.0000 C   0  0
    2.4241   -1.7276    0.0000 C   0  0
    3.1724   -0.5172    0.0000 O   0  0
   -1.7483    0.8448    0.0000 C   0  0
   -1.0172    2.0483    0.0000 C   0  0
    3.1103   -2.1552    0.0000 O   0  0
    3.8655   -0.9448    0.0000 C   0  0
   -1.7276    1.6517    0.0000 C   0  0
   -2.5207    0.6172    0.0000 C   0  0
    3.8310   -1.7690    0.0000 C   0  0
   -2.4897    1.9172    0.0000 O   0  0
   -2.9793    1.2759    0.0000 C   0  0  1  0  0  0
   -3.5448    1.8862    0.0000 C   0  0
   -4.2793    1.4862    0.0000 C   0  0
   -3.5138    2.7207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 10 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  1  6
 28 29  1  0
 28 30  2  0
  9 13  1  0
 10 15  2  0
 14 17  1  0
 20 23  1  0
 26 27  1  0
M  END
> <Source_Id>
C10464

> <Synonyms>
12a-Hydroxyrotenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12a-Hydroxyrotenone

> <Canonical_Smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C(=C)C

> <MMDid>
7455

> <Molecular_Formula>
C23H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.136555

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    0.3034    0.3828    0.0000 C   0  0
    0.3000   -0.4379    0.0000 C   0  0
   -0.4034    0.7897    0.0000 C   0  0
    1.0138    0.7862    0.0000 O   0  0
    1.0069   -0.8552    0.0000 C   0  0
   -0.4034   -0.8517    0.0000 C   0  0
   -1.1172    0.3828    0.0000 C   0  0
    1.7241    0.3759    0.0000 C   0  0
    1.7207   -0.4448    0.0000 C   0  0
    1.0035   -1.6759    0.0000 O   0  0
   -1.1172   -0.4379    0.0000 C   0  0
   -0.4034   -1.6724    0.0000 O   0  0
   -1.8586    0.8724    0.0000 O   0  0
    2.4276   -0.8621    0.0000 C   0  0
   -1.8310   -0.8517    0.0000 O   0  0
   -2.6931    1.3276    0.0000 C   0  0  2  0  0  0
    3.1379   -0.4517    0.0000 C   0  0
    2.4207   -1.6793    0.0000 C   0  0
   -1.8310   -1.6724    0.0000 C   0  0
   -2.7069    2.1448    0.0000 O   0  0
   -3.4000    0.9034    0.0000 C   0  0  1  0  0  0
    3.8483   -0.8621    0.0000 C   0  0
    3.1310   -2.0931    0.0000 C   0  0
   -3.4276    2.5414    0.0000 C   0  0  1  0  0  0
   -4.1138    1.3000    0.0000 C   0  0  2  0  0  0
   -3.3828    0.0828    0.0000 O   0  0
    3.8448   -1.6862    0.0000 C   0  0
    4.5621   -0.4552    0.0000 O   0  0
    3.1276   -2.9138    0.0000 O   0  0
   -4.1310    2.1207    0.0000 C   0  0  2  0  0  0
   -3.4448    3.3621    0.0000 C   0  0
   -4.8172    0.8724    0.0000 O   0  0
    4.5552   -2.0966    0.0000 O   0  0
    5.2690   -0.8690    0.0000 C   0  0
   -4.8483    2.5172    0.0000 O   0  0
   -2.7379    3.7897    0.0000 O   0  0
    5.2655   -1.6897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 16 13  1  1
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  6
 22 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  1  1
 25 32  1  1
 27 33  1  0
 28 34  1  0
 30 35  1  6
 31 36  1  0
 33 37  1  0
  7 11  1  0
  8  9  2  0
 23 27  2  0
 25 30  1  0
M  END
> <Source_Id>
C10465

> <Synonyms>
Iridin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iridin

> <Canonical_Smiles>
COc1cc(cc(O)c1OC)C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3C2=O

> <MMDid>
7456

> <Molecular_Formula>
C24H26O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.137345

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   11.3773   -7.0885    0.0000 C   0  0  2  0  0  0
   10.6635   -6.6747    0.0000 C   0  0  1  0  0  0
   11.3738   -7.9161    0.0000 O   0  0
   12.0945   -6.6781    0.0000 C   0  0  2  0  0  0
   10.6635   -5.8471    0.0000 C   0  0  2  0  0  0
    9.9462   -7.0885    0.0000 O   0  0
   10.6600   -8.3299    0.0000 C   0  0  2  0  0  0
   12.0945   -5.8505    0.0000 C   0  0  1  0  0  0
   12.8117   -7.0885    0.0000 O   0  0
   11.3773   -5.4333    0.0000 O   0  0
    9.9462   -5.4298    0.0000 C   0  0
    9.2290   -6.6747    0.0000 C   0  0
    9.9393   -7.9126    0.0000 O   0  0
   10.6600   -9.1609    0.0000 C   0  0  1  0  0  0
   12.8152   -5.4333    0.0000 O   0  0
    9.9462   -4.6023    0.0000 O   0  0
    8.5152   -7.0885    0.0000 C   0  0
    9.2290   -5.8471    0.0000 O   0  0
    9.2186   -8.3299    0.0000 C   0  0  1  0  0  0
    9.9428   -9.5747    0.0000 C   0  0  2  0  0  0
   11.3773   -9.5712    0.0000 O   0  0
   13.5290   -5.8471    0.0000 C   0  0
    7.7980   -6.6747    0.0000 C   0  0
    9.2186   -9.1609    0.0000 C   0  0  2  0  0  0
    8.5014   -7.9161    0.0000 C   0  0
    9.9428  -10.4023    0.0000 O   0  0
   14.2462   -5.4298    0.0000 C   0  0  2  0  0  0
    7.0842   -7.0885    0.0000 C   0  0
    8.5014   -9.5747    0.0000 O   0  0
    7.7807   -8.3333    0.0000 O   0  0
   14.9635   -5.8402    0.0000 C   0  0
   14.2462   -4.5988    0.0000 O   0  0
    6.3669   -6.6747    0.0000 C   0  0
    7.0842   -7.9161    0.0000 C   0  0
   14.9600   -6.6712    0.0000 C   0  0
   15.6842   -5.4298    0.0000 C   0  0
    5.6462   -7.0885    0.0000 C   0  0
    6.3669   -8.3333    0.0000 C   0  0
   15.6773   -7.0850    0.0000 C   0  0
   16.4014   -5.8471    0.0000 C   0  0
    5.6462   -7.9161    0.0000 C   0  0
    4.9324   -6.6747    0.0000 O   0  0
   16.3980   -6.6781    0.0000 C   0  0
    4.9324   -8.3333    0.0000 O   0  0
   17.1083   -7.0954    0.0000 O   0  0
   17.1174   -5.4373    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 17 23  2  0
 19 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  1  0
 23 28  1  0
 24 29  1  6
 25 30  1  0
 27 31  1  0
 27 32  1  1
 28 33  1  0
 28 34  2  0
 31 35  1  0
 31 36  2  0
 33 37  2  0
 34 38  1  0
 35 39  2  0
 36 40  1  0
 37 41  1  0
 37 42  1  0
 39 43  1  0
 41 44  1  0
 43 45  1  0
  8 10  1  0
 20 24  1  0
 38 41  2  0
 40 43  2  0
 40 46  1  0
M  END
> <Source_Id>
C10466

> <Synonyms>
Hellicoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hellicoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H](O)c3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7457

> <Molecular_Formula>
C29H36O17

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.195255

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   -0.6517    0.1724    0.0000 C   0  0
   -0.6483    1.0035    0.0000 C   0  0
    0.0621   -0.2414    0.0000 C   0  0
   -1.3655   -0.2414    0.0000 C   0  0
   -1.3655    1.4172    0.0000 C   0  0
    0.0724    1.4138    0.0000 O   0  0
    0.7828    0.1655    0.0000 C   0  0
    0.0586   -1.0724    0.0000 O   0  0
   -2.0862    0.1724    0.0000 C   0  0
   -1.3655   -1.0690    0.0000 O   0  0
   -2.0828    1.0035    0.0000 C   0  0
    0.7862    0.9966    0.0000 C   0  0
    1.5000   -0.2483    0.0000 C   0  0
   -2.8759   -0.0793    0.0000 O   0  0
   -2.8724    1.2655    0.0000 O   0  0
    1.4931   -1.0759    0.0000 C   0  0
    2.2138    0.1621    0.0000 C   0  0
   -3.3621    0.5931    0.0000 C   0  0
    2.2069   -1.4966    0.0000 C   0  0
    2.9310   -0.2552    0.0000 C   0  0
    2.9276   -1.0828    0.0000 C   0  0
    3.6448   -1.5035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
  7 12  2  0
  9 11  1  0
 15 18  1  0
 20 21  1  0
M  END
> <Source_Id>
C10467

> <Synonyms>
Irilone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irilone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=COc3cc4OCOc4c(O)c3C2=O

> <MMDid>
7458

> <Molecular_Formula>
C16H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.04774

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   -0.4448   -0.1241    0.0000 C   0  0  1  0  0  0
    0.2724    0.2897    0.0000 C   0  0  1  0  0  0
   -1.1655    0.2897    0.0000 C   0  0  1  0  0  0
   -0.4448   -0.9517    0.0000 O   0  0
    0.2724    1.1207    0.0000 C   0  0
    0.9897   -0.1207    0.0000 O   0  0
   -1.1655    1.1207    0.0000 C   0  0
   -1.8828   -0.1241    0.0000 O   0  0
   -1.1621   -1.3655    0.0000 C   0  0
   -0.4448    1.5345    0.0000 C   0  0  1  0  0  0
    1.7069    0.2931    0.0000 C   0  0
   -1.8759   -0.9483    0.0000 C   0  0
   -1.1621   -2.1931    0.0000 O   0  0
   -0.4448    2.3655    0.0000 C   0  0
   -1.1690    1.9483    0.0000 O   0  0
    2.4241   -0.1172    0.0000 C   0  0
    1.7035    1.1241    0.0000 O   0  0
   -2.5897   -1.3655    0.0000 C   0  0
    0.2759    2.7759    0.0000 O   0  0
   -1.1621    2.7793    0.0000 O   0  0
    3.1345    0.2931    0.0000 C   0  0
   -3.3069   -0.9483    0.0000 C   0  0
    3.8517   -0.1172    0.0000 C   0  0
   -4.0241   -1.3690    0.0000 C   0  0
   -3.3103   -0.1172    0.0000 C   0  0
    4.5724    0.2897    0.0000 C   0  0
    3.8483   -0.9483    0.0000 C   0  0
   -4.7448   -0.9552    0.0000 C   0  0
   -4.0310    0.2897    0.0000 C   0  0
    5.2897   -0.1241    0.0000 C   0  0
    4.5655   -1.3690    0.0000 C   0  0
   -4.7483   -0.1241    0.0000 C   0  0
   -5.4586   -1.3759    0.0000 O   0  0
    5.2862   -0.9552    0.0000 C   0  0
    6.0103    0.2828    0.0000 O   0  0
   -5.4690    0.2828    0.0000 O   0  0
    6.0000   -1.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  1
 10 15  1  6
 11 16  1  0
 11 17  2  0
 12 18  2  0
 14 19  1  0
 14 20  2  0
 16 21  2  0
 18 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 23 27  2  0
 24 28  2  0
 25 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 30 34  1  0
 30 35  1  0
 32 36  1  0
 34 37  1  0
  7 10  1  0
 29 32  2  0
 31 34  2  0
M  END
> <Source_Id>
C10468

> <Synonyms>
Isochlorogenic acid b

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isochlorogenic acid b

> <Canonical_Smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <MMDid>
7459

> <Molecular_Formula>
C25H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.12678

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -0.8345    0.2069    0.0000 C   0  0
   -0.1138    0.6207    0.0000 C   0  0
   -0.8345   -0.6207    0.0000 C   0  0
   -1.5517    0.6207    0.0000 O   0  0
    0.5966    0.2069    0.0000 C   0  0
   -0.1138   -1.0379    0.0000 C   0  0
   -1.5552   -1.0379    0.0000 O   0  0
   -2.2690    0.2138    0.0000 C   0  0
    0.5966   -0.6207    0.0000 C   0  0
    1.3103    0.6207    0.0000 C   0  0
    2.0276    0.2069    0.0000 C   0  0
    2.7448    0.6207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C10469
HMDB05802

> <Synonyms>
Isoeugenol
Isoeugenol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isoeugenol

> <Canonical_Smiles>
COc1cc(\C=C\C)ccc1O

> <MMDid>
7460

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    7.2236   -7.9829    0.0000 C   0  0
    6.5011   -8.3910    0.0000 C   0  0
    7.2274   -7.1579    0.0000 C   0  0
    7.9377   -8.4013    0.0000 C   0  0
    6.4985   -9.2207    0.0000 C   0  0
    7.9483   -6.7529    0.0000 C   0  0
    7.9322   -9.2294    0.0000 C   0  0
    7.2126   -9.6390    0.0000 C   0  0
    7.9538   -5.9249    0.0000 C   0  0
    7.2088  -10.4641    0.0000 O   0  0
    7.2414   -5.5037    0.0000 O   0  0
    8.6763   -5.5170    0.0000 O   0  0
    6.4892  -10.8737    0.0000 C   0  0
    8.6440   -9.6464    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
  7  8  2  0
  7 14  1  0
M  END
> <Source_Id>
C10470
HMDB00955

> <Synonyms>
Isoferulic acid
Isoferulic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isoferulic acid

> <Canonical_Smiles>
COc1ccc(\C=C\C(=O)O)cc1O

> <MMDid>
7461

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   -0.8414    0.2414    0.0000 C   0  0
   -0.8379    1.0690    0.0000 C   0  0
   -0.1241   -0.1759    0.0000 C   0  0
   -1.5552   -0.1724    0.0000 C   0  0
   -0.1172    1.4828    0.0000 O   0  0
   -1.5552    1.4862    0.0000 C   0  0
    0.5931    0.2345    0.0000 C   0  0
   -0.1310   -1.0035    0.0000 O   0  0
   -2.2759    0.2414    0.0000 C   0  0
   -1.5552   -1.0000    0.0000 O   0  0
    0.5966    1.0621    0.0000 C   0  0
   -2.2724    1.0724    0.0000 C   0  0
    1.3103   -0.1828    0.0000 C   0  0
   -2.9897   -0.1724    0.0000 O   0  0
   -2.9862    1.4862    0.0000 O   0  0
    1.3035   -1.0103    0.0000 C   0  0
    2.0241    0.2276    0.0000 C   0  0
   -3.7034    0.2414    0.0000 C   0  0
    2.0172   -1.4276    0.0000 C   0  0
    2.7414   -0.1862    0.0000 C   0  0
    2.7379   -1.0138    0.0000 C   0  0
    3.4552   -1.4345    0.0000 O   0  0
    4.1724   -1.0276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
  7 11  2  0
  9 12  1  0
 20 21  1  0
M  END
> <Source_Id>
C10471

> <Synonyms>
Irisolidone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irisolidone

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O)c(OC)c(O)c3C2=O

> <MMDid>
7462

> <Molecular_Formula>
C17H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.07904

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.8414    0.2414    0.0000 C   0  0
   -0.8379   -0.5897    0.0000 C   0  0
   -0.1172    0.6586    0.0000 C   0  0
   -1.6310    0.4966    0.0000 O   0  0
   -0.1172   -1.0000    0.0000 C   0  0
   -1.6276   -0.8448    0.0000 O   0  0
    0.6000    0.2414    0.0000 C   0  0
   -2.1138   -0.1759    0.0000 C   0  0
    0.6000   -0.5897    0.0000 C   0  0
    1.3103    0.6586    0.0000 C   0  0
    2.0276    0.2448    0.0000 C   0  0
    2.7448    0.6621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C10472
HMDB02333

> <Synonyms>
Isosafrole
Safrole

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isosafrole

> <Canonical_Smiles>
C\C=C\c1ccc2OCOc2c1

> <MMDid>
7463

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 57 61  0  0  1  0            999 V2000
    5.0853   -5.3828    0.0000 C   0  0  1  0  0  0
    5.7980   -5.7926    0.0000 C   0  0  1  0  0  0
    5.0853   -4.5556    0.0000 C   0  0  2  0  0  0
    4.3693   -5.7857    0.0000 O   0  0
    6.5141   -5.3828    0.0000 C   0  0  2  0  0  0
    5.7980   -6.6163    0.0000 O   0  0
    5.8014   -4.1417    0.0000 O   0  0
    4.3693   -4.1382    0.0000 C   0  0
    3.6531   -5.3793    0.0000 C   0  0
    6.5176   -4.5591    0.0000 C   0  0  1  0  0  0
    7.2294   -5.7926    0.0000 O   0  0
    5.0784   -7.0302    0.0000 C   0  0  1  0  0  0
    4.3693   -3.3111    0.0000 O   0  0
    2.9413   -5.7822    0.0000 C   0  0
    3.6531   -4.5480    0.0000 O   0  0
    7.2294   -4.1417    0.0000 O   0  0
    5.0819   -7.8608    0.0000 C   0  0  1  0  0  0
    4.3589   -6.6128    0.0000 O   0  0
    3.6497   -2.8936    0.0000 C   0  0  2  0  0  0
    2.2320   -5.3682    0.0000 C   0  0
    7.9421   -4.5591    0.0000 C   0  0
    4.3624   -8.2706    0.0000 C   0  0  1  0  0  0
    5.7980   -8.2671    0.0000 O   0  0
    3.6428   -7.0336    0.0000 C   0  0  2  0  0  0
    3.6462   -2.0665    0.0000 O   0  0
    2.9378   -3.3111    0.0000 C   0  0  1  0  0  0
    1.5194   -5.7788    0.0000 C   0  0
    8.6547   -4.1417    0.0000 C   0  0
    3.6428   -7.8608    0.0000 C   0  0  2  0  0  0
    4.3624   -9.0977    0.0000 O   0  0
    2.9233   -6.6163    0.0000 C   0  0
    2.9309   -1.6568    0.0000 C   0  0  1  0  0  0
    2.2217   -2.9047    0.0000 C   0  0  2  0  0  0
    2.9413   -4.1382    0.0000 O   0  0
    0.8033   -5.3648    0.0000 C   0  0
    1.5194   -6.6059    0.0000 C   0  0
    9.3708   -4.5591    0.0000 C   0  0
    2.9309   -8.2706    0.0000 O   0  0
    2.2182   -2.0734    0.0000 C   0  0  1  0  0  0
    2.9233   -0.8371    0.0000 C   0  0
    1.5090   -3.3180    0.0000 O   0  0
    0.0879   -5.7788    0.0000 C   0  0
    0.8033   -7.0191    0.0000 C   0  0
    9.3674   -5.3862    0.0000 C   0  0
   10.0904   -4.1451    0.0000 C   0  0
    1.4987   -1.6637    0.0000 O   0  0
    3.6359   -0.4177    0.0000 O   0  0
    0.0879   -6.6059    0.0000 C   0  0
   -0.6281   -5.3648    0.0000 O   0  0
   10.0835   -5.7995    0.0000 C   0  0
   10.8023   -4.5659    0.0000 C   0  0
   -0.6281   -7.0191    0.0000 O   0  0
   -1.3443   -5.7788    0.0000 C   0  0
   10.7988   -5.3931    0.0000 C   0  0
   11.5150   -5.8064    0.0000 O   0  0
   11.5565   -4.1364    0.0000 O   0  0
   12.2638   -5.3749    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
 12  6  1  1
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 12 18  1  0
 19 13  1  1
 14 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  1  6
 24 31  1  6
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  2  0
 28 37  1  0
 29 38  1  1
 32 39  1  0
 32 40  1  1
 33 41  1  1
 35 42  2  0
 36 43  1  0
 37 44  1  0
 37 45  2  0
 39 46  1  1
 40 47  1  0
 42 48  1  0
 42 49  1  0
 44 50  2  0
 45 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 54 55  1  0
  7 10  1  0
 24 29  1  0
 33 39  1  0
 43 48  2  0
 51 54  2  0
 51 56  1  0
  1  2  1  0
 55 57  1  0
M  END
> <Source_Id>
C10473

> <Synonyms>
Jionoside B1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jionoside B1

> <Canonical_Smiles>
COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c4ccc(O)c(OC)c4)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)cc1O

> <MMDid>
7464

> <Molecular_Formula>
C37H50O20

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.28955

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
    5.0355   -0.1292    0.0000 O   0  0
    5.7667    0.3250    0.0000 C   0  0
    7.9185   -0.0792    0.0000 C   0  0  1  0  0  0
    7.2020    0.3270    0.0000 O   0  0
    8.6317    0.3270    0.0000 O   0  0
    7.9185   -0.9060    0.0000 C   0  0  1  0  0  0
    6.4856   -0.0826    0.0000 C   0  0  1  0  0  0
    9.3455   -0.0792    0.0000 C   0  0
    7.2020   -1.3267    0.0000 C   0  0  2  0  0  0
    8.6351   -1.3233    0.0000 O   0  0
    6.4856   -0.9095    0.0000 C   0  0  2  0  0  0
    9.3455   -0.9060    0.0000 C   0  0
   10.0585    0.3270    0.0000 C   0  0
    7.2055   -2.1501    0.0000 O   0  0
    5.7724   -1.3267    0.0000 O   0  0
   10.0585   -1.3233    0.0000 C   0  0
   10.7716   -0.0792    0.0000 C   0  0
   10.7716   -0.9060    0.0000 C   0  0
   11.4812   -1.3164    0.0000 C   0  0
   12.1943   -0.9026    0.0000 C   0  0
   12.9039   -1.3129    0.0000 C   0  0
    2.7917   -0.5833    0.0000 C   0  0  1  0  0  0
    2.7917   -1.4042    0.0000 C   0  0  1  0  0  0
    3.5037   -1.8125    0.0000 C   0  0  2  0  0  0
    4.2115   -1.4042    0.0000 C   0  0  2  0  0  0
    4.2115   -0.5833    0.0000 C   0  0  1  0  0  0
    3.5037   -0.1708    0.0000 O   0  0
    2.0774   -0.1705    0.0000 C   0  0
    2.0774   -1.8129    0.0000 O   0  0
    3.5047   -2.6333    0.0000 O   0  0
    4.9221   -1.8120    0.0000 O   0  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  1
 11 15  1  6
 12 16  2  0
 13 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  9 11  1  0
 17 18  2  0
  1  2  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  4  7  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  5  8  1  0
 22 28  1  6
  6  9  1  0
 23 29  1  1
  6 10  1  6
 24 30  1  6
  7  2  1  1
 25 31  1  6
 26  1  1  1
M  END
> <Source_Id>
C10474

> <Synonyms>
Lusitanicoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lusitanicoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7465

> <Molecular_Formula>
C21H30O10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.1839

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    9.1403   -7.8579    0.0000 C   0  0
    8.4177   -8.2660    0.0000 C   0  0
    9.1441   -7.0329    0.0000 C   0  0
    9.8544   -8.2763    0.0000 C   0  0
    8.4152   -9.0957    0.0000 C   0  0
    9.8650   -6.6279    0.0000 C   0  0
    9.8488   -9.1044    0.0000 C   0  0
    9.1292   -9.5140    0.0000 C   0  0
    9.8705   -5.7999    0.0000 C   0  0
    9.1255  -10.3391    0.0000 O   0  0
    9.1581   -5.3787    0.0000 O   0  0
    8.4059  -10.7487    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
  7  8  2  0
M  END
> <Source_Id>
C10475

> <Synonyms>
p-Methoxycinnamaldehyde
 4-Methoxycinnamaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Methoxycinnamaldehyde

> <Canonical_Smiles>
COc1ccc(\C=C\C=O)cc1

> <MMDid>
7466

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   11.7736   -6.8163    0.0000 C   0  0
   11.0511   -7.2243    0.0000 C   0  0
   11.7774   -5.9912    0.0000 C   0  0
   12.4877   -7.2346    0.0000 C   0  0
   11.0485   -8.0540    0.0000 C   0  0
   12.4983   -5.5863    0.0000 C   0  0
   12.4822   -8.0627    0.0000 C   0  0
   11.7626   -8.4723    0.0000 C   0  0
   12.5038   -4.7583    0.0000 C   0  0
   11.7588   -9.2974    0.0000 O   0  0
   11.7914   -4.3370    0.0000 O   0  0
   13.2263   -4.3503    0.0000 O   0  0
   11.0392   -9.7071    0.0000 C   0  0
   13.9368   -4.7697    0.0000 C   0  0
   14.6552   -4.3641    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
  7  8  2  0
 12 14  1  0
  1  2  1  0
 14 15  1  0
M  END
> <Source_Id>
C10476

> <Synonyms>
p-Methoxycinnamic acid ethyl ester
 Ethyl p-methoxycinnamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Methoxycinnamic acid ethyl ester

> <Canonical_Smiles>
CCOC(=O)\C=C\c1ccc(OC)cc1

> <MMDid>
7467

> <Molecular_Formula>
C12H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.094295

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   12.7945   -8.6454    0.0000 C   0  0
   12.0719   -9.0534    0.0000 C   0  0
   12.7983   -7.8204    0.0000 C   0  0
   13.5085   -9.0638    0.0000 C   0  0
   12.0693   -9.8832    0.0000 C   0  0
   13.5191   -7.4154    0.0000 C   0  0
   13.5030   -9.8919    0.0000 C   0  0
   12.7834  -10.3015    0.0000 C   0  0
   13.5246   -6.5874    0.0000 C   0  0
   12.7796  -11.1266    0.0000 O   0  0
   12.8123   -6.1662    0.0000 O   0  0
   14.2471   -6.1795    0.0000 O   0  0
   14.2148  -10.3089    0.0000 O   0  0
   14.9576   -6.5989    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  7  8  2  0
  7 13  1  0
  1  2  1  0
 12 14  1  0
M  END
> <Source_Id>
C10477

> <Synonyms>
Methyl caffeate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl caffeate

> <Canonical_Smiles>
COC(=O)\C=C\c1ccc(O)c(O)c1

> <MMDid>
7468

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -0.6586    0.2586    0.0000 C   0  0
   -0.6586   -0.5724    0.0000 C   0  0
    0.0586    0.6690    0.0000 C   0  0
   -1.3793    0.6690    0.0000 O   0  0
    0.0586   -0.9897    0.0000 C   0  0
   -1.3793   -0.9897    0.0000 O   0  0
    0.7724    0.2586    0.0000 C   0  0
   -2.0966    0.2586    0.0000 C   0  0
    0.7724   -0.5724    0.0000 C   0  0
   -2.0966   -0.5724    0.0000 C   0  0
    1.4862    0.6655    0.0000 C   0  0
    2.2034    0.2517    0.0000 C   0  0
    2.9207    0.6621    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
  7  9  2  0
M  END
> <Source_Id>
C10478

> <Synonyms>
Methylisoeugenol
 trans-Methylisoeugenol
 Isomethyleugenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylisoeugenol

> <Canonical_Smiles>
COc1ccc(\C=C\C)cc1OC

> <MMDid>
7469

> <Molecular_Formula>
C11H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.09938

$$$$

  SciTegic01210910582D

 53 57  0  0  1  0            999 V2000
    1.0655    0.7655    0.0000 C   0  0  2  0  0  0
    0.3517    1.1793    0.0000 C   0  0  1  0  0  0
    1.0655   -0.0621    0.0000 O   0  0
    1.7828    1.1759    0.0000 C   0  0  2  0  0  0
    0.3552    2.0069    0.0000 C   0  0  2  0  0  0
   -0.3621    0.7655    0.0000 O   0  0
    0.3483   -0.4759    0.0000 C   0  0  1  0  0  0
    1.7828    2.0035    0.0000 C   0  0  1  0  0  0
    2.5000    0.7621    0.0000 O   0  0
    1.0690    2.4207    0.0000 O   0  0
   -0.3655    2.4241    0.0000 C   0  0
   -1.0793    1.1759    0.0000 C   0  0
    0.3517   -1.3069    0.0000 C   0  0  1  0  0  0
   -0.3724   -0.0586    0.0000 O   0  0
    2.5035    2.4207    0.0000 O   0  0
   -0.3621    3.2517    0.0000 O   0  0
   -1.7966    0.7621    0.0000 C   0  0
   -1.0828    2.0035    0.0000 O   0  0
   -0.3690   -1.7207    0.0000 C   0  0  2  0  0  0
    1.0655   -1.7172    0.0000 O   0  0
   -1.0931   -0.4793    0.0000 C   0  0  2  0  0  0
    3.2207    2.0035    0.0000 C   0  0
   -2.5138    1.1690    0.0000 C   0  0
   -0.3690   -2.5517    0.0000 O   0  0
   -1.0897   -1.3103    0.0000 C   0  0  2  0  0  0
   -1.8103   -0.0621    0.0000 C   0  0
    3.9379    2.4207    0.0000 C   0  0
   -3.2276    0.7586    0.0000 C   0  0
   -1.0862   -2.9655    0.0000 C   0  0  1  0  0  0
   -1.8103   -1.7207    0.0000 O   0  0
    4.6517    2.0035    0.0000 C   0  0
   -3.9448    1.1690    0.0000 C   0  0
   -3.2276   -0.0724    0.0000 C   0  0
   -1.2586   -3.7759    0.0000 C   0  0  1  0  0  0
   -1.8069   -2.5517    0.0000 O   0  0
    5.3724    2.4172    0.0000 C   0  0
    4.6483    1.1759    0.0000 C   0  0
   -4.6621    0.7586    0.0000 C   0  0
   -3.9448   -0.4897    0.0000 C   0  0
   -2.0793   -3.8655    0.0000 C   0  0  2  0  0  0
   -0.8517   -4.4931    0.0000 O   0  0
   -2.4207   -3.1103    0.0000 C   0  0
    6.0897    1.9966    0.0000 C   0  0
    5.3655    0.7586    0.0000 C   0  0
   -4.6621   -0.0724    0.0000 C   0  0
   -5.3793    1.1690    0.0000 O   0  0
   -2.8000   -3.4483    0.0000 C   0  0
   -2.5000   -4.5793    0.0000 O   0  0
    6.0862    1.1655    0.0000 C   0  0
    6.8069    2.4103    0.0000 O   0  0
   -5.3793   -0.4897    0.0000 O   0  0
   -3.5207   -3.8655    0.0000 O   0  0
    6.8000    0.7517    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  6
 14 21  1  0
 15 22  1  0
 17 23  2  0
 19 24  1  6
 19 25  1  0
 21 26  1  6
 22 27  1  0
 23 28  1  0
 29 24  1  1
 25 30  1  1
 27 31  1  0
 28 32  1  0
 28 33  2  0
 29 34  1  0
 29 35  1  0
 31 36  2  0
 31 37  1  0
 32 38  2  0
 33 39  1  0
 34 40  1  0
 34 41  1  6
 35 42  1  0
 36 43  1  0
 37 44  2  0
 38 45  1  0
 38 46  1  0
 40 47  1  1
 40 48  1  6
 43 49  2  0
 43 50  1  0
 45 51  1  0
 47 52  1  0
 49 53  1  0
  8 10  1  0
 21 25  1  0
 39 45  2  0
 40 42  1  0
 44 49  1  0
M  END
> <Source_Id>
C10479

> <Synonyms>
Myricoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myricoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]1O

> <MMDid>
7470

> <Molecular_Formula>
C34H44O19

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.247685

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -0.7724   -0.2966    0.0000 C   0  0
   -0.7690    0.5276    0.0000 C   0  0
   -0.0517   -0.7103    0.0000 C   0  0
   -1.5586   -0.5483    0.0000 O   0  0
   -0.0517    0.9483    0.0000 C   0  0
   -1.5517    0.7897    0.0000 O   0  0
    0.6655   -0.2966    0.0000 C   0  0
   -0.0517   -1.5379    0.0000 O   0  0
   -2.0379    0.1241    0.0000 C   0  0
    0.6655    0.5310    0.0000 C   0  0
   -0.7690   -1.9586    0.0000 C   0  0
    1.3793    0.9483    0.0000 C   0  0
    2.0931    0.5310    0.0000 C   0  0
    2.8103    0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
  6  9  1  0
  7 10  2  0
M  END
> <Source_Id>
C10480

> <Synonyms>
Myristicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myristicin

> <Canonical_Smiles>
COc1cc(CC=C)cc2OCOc12

> <MMDid>
7471

> <Molecular_Formula>
C11H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.078645

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    0.5897    0.3759    0.0000 C   0  0  1  0  0  0
    0.5897    1.2034    0.0000 C   0  0  1  0  0  0
   -0.1310   -0.0379    0.0000 C   0  0  2  0  0  0
    1.3069   -0.0379    0.0000 O   0  0
   -0.1276    1.6172    0.0000 O   0  0
    1.3069    1.6172    0.0000 O   0  0
   -0.8414    0.3759    0.0000 C   0  0  1  0  0  0
   -0.1310   -0.8655    0.0000 O   0  0
    1.3035   -0.8655    0.0000 C   0  0  1  0  0  0
   -0.8414    1.2034    0.0000 C   0  0  1  0  0  0
    2.0241    1.2000    0.0000 C   0  0
   -1.5586   -0.0310    0.0000 O   0  0
    2.0207   -1.2862    0.0000 C   0  0  1  0  0  0
    0.5828   -1.2793    0.0000 O   0  0
   -1.5586    1.6207    0.0000 C   0  0
    2.7414    1.6172    0.0000 C   0  0  2  0  0  0
   -2.2759    0.3793    0.0000 C   0  0
    2.0138   -2.1138    0.0000 C   0  0  1  0  0  0
    2.7414   -0.8724    0.0000 O   0  0
    0.5793   -2.1069    0.0000 C   0  0  2  0  0  0
   -1.5586    2.4517    0.0000 O   0  0
    3.4586    1.2000    0.0000 C   0  0
    2.7414    2.4483    0.0000 O   0  0
   -2.9931   -0.0276    0.0000 C   0  0
   -2.2724    1.2103    0.0000 O   0  0
    1.2931   -2.5241    0.0000 C   0  0  2  0  0  0
    2.7310   -2.5310    0.0000 O   0  0
   -0.1414   -2.5138    0.0000 C   0  0
    4.1793    1.6138    0.0000 C   0  0
    3.4552    0.3724    0.0000 C   0  0
   -3.7069    0.3862    0.0000 C   0  0
    1.2897   -3.3517    0.0000 O   0  0
    4.8966    1.1931    0.0000 C   0  0
    4.1690   -0.0448    0.0000 C   0  0
   -4.4207   -0.0241    0.0000 C   0  0
    4.8897    0.3655    0.0000 C   0  0
    5.6103    1.6069    0.0000 O   0  0
   -5.1379    0.3897    0.0000 C   0  0
   -4.4207   -0.8517    0.0000 C   0  0
    5.6035   -0.0517    0.0000 O   0  0
   -5.8586   -0.0241    0.0000 C   0  0
   -5.1379   -1.2690    0.0000 C   0  0
   -5.8586   -0.8517    0.0000 C   0  0
   -6.5724    0.3897    0.0000 O   0  0
   -6.5724   -1.2690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  0
 10 15  1  1
 11 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  1  6
 14 20  1  0
 15 21  1  0
 16 22  1  0
 16 23  1  1
 17 24  1  0
 17 25  2  0
 18 26  1  0
 18 27  1  6
 20 28  1  6
 22 29  2  0
 22 30  1  0
 24 31  2  0
 26 32  1  1
 29 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  2  0
 33 37  1  0
 35 38  1  0
 35 39  2  0
 36 40  1  0
 38 41  2  0
 39 42  1  0
 41 43  1  0
 41 44  1  0
 43 45  1  0
  7 10  1  0
 20 26  1  0
 34 36  1  0
 42 43  2  0
M  END
> <Source_Id>
C10481

> <Synonyms>
Orobanchoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orobanchoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](CO)O[C@H]2OC[C@@H](O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7472

> <Molecular_Formula>
C29H36O16

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.20034

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -1.5035    0.0034    0.0000 C   0  0
   -2.2138    0.4207    0.0000 C   0  0
   -1.5035   -0.8276    0.0000 C   0  0
   -0.7897    0.4172    0.0000 C   0  0
   -2.9345    0.0034    0.0000 C   0  0
   -2.2138   -1.2379    0.0000 C   0  0
   -0.0724    0.0000    0.0000 C   0  0
   -2.9345   -0.8276    0.0000 C   0  0
   -3.6552    0.4207    0.0000 O   0  0
    0.6448    0.4103    0.0000 C   0  0
   -3.6552   -1.2379    0.0000 O   0  0
   -4.3724    0.0034    0.0000 C   0  0
    1.3621   -0.0069    0.0000 C   0  0
    0.6448    1.2414    0.0000 O   0  0
    2.0759    0.4103    0.0000 C   0  0
    2.7931   -0.0069    0.0000 C   0  0
    3.5069    0.4103    0.0000 C   0  0
    4.2241   -0.0069    0.0000 C   0  0
    4.9414    0.4103    0.0000 C   0  0
    5.6552   -0.0069    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  8  2  0
M  END
> <Source_Id>
C10482

> <Synonyms>
[6]-Paradol
 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
[6]-Paradol

> <Canonical_Smiles>
CCCCCCCC(=O)CCc1ccc(O)c(OC)c1

> <MMDid>
7473

> <Molecular_Formula>
C17H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.188195

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   16.9154   -9.9113    0.0000 C   0  0  2  0  0  0
   17.6258  -10.3251    0.0000 C   0  0
   16.1982  -10.3286    0.0000 O   0  0
   16.9120   -9.0837    0.0000 C   0  0
   17.6292  -11.1527    0.0000 C   0  0
   15.4809   -9.9148    0.0000 C   0  0
   17.6258   -8.6699    0.0000 O   0  0
   16.1913   -8.6734    0.0000 O   0  0
   16.9154  -11.5665    0.0000 O   0  0
   18.3464  -11.5630    0.0000 O   0  0
   14.7637  -10.3320    0.0000 C   0  0
   15.4775   -9.0872    0.0000 O   0  0
   14.0464   -9.9217    0.0000 C   0  0
   13.3326  -10.3355    0.0000 C   0  0
   12.6189   -9.9217    0.0000 C   0  0
   13.3326  -11.1665    0.0000 C   0  0
   11.8982  -10.3355    0.0000 C   0  0
   12.6189  -11.5803    0.0000 C   0  0
   11.8982  -11.1665    0.0000 C   0  0
   11.1906   -9.9217    0.0000 O   0  0
   11.1906  -11.5803    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 18 19  2  0
M  END
> <Source_Id>
C10483

> <Synonyms>
Phaseolic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phaseolic acid

> <Canonical_Smiles>
OC(=O)C[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(=O)O

> <MMDid>
7474

> <Molecular_Formula>
C13H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.05322

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    9.7861   -5.0204    0.0000 C   0  0
    9.0636   -5.4285    0.0000 C   0  0
    9.7899   -4.1954    0.0000 C   0  0
   10.5002   -5.4388    0.0000 C   0  0
    9.0610   -6.2582    0.0000 C   0  0
   10.5108   -3.7904    0.0000 C   0  0
   10.4947   -6.2669    0.0000 C   0  0
    9.7751   -6.6765    0.0000 C   0  0
   10.5163   -2.9624    0.0000 C   0  0
    9.7713   -7.5016    0.0000 O   0  0
    9.8039   -2.5412    0.0000 O   0  0
   11.2388   -2.5545    0.0000 O   0  0
   11.9493   -2.9739    0.0000 C   0  0
   12.6677   -2.5682    0.0000 C   0  0
   11.2065   -6.6839    0.0000 O   0  0
   13.3782   -2.9876    0.0000 C   0  0
   13.3668   -3.8124    0.0000 C   0  0
   14.0772   -4.2318    0.0000 C   0  0
   14.7956   -3.8262    0.0000 C   0  0
   14.8036   -3.0012    0.0000 C   0  0
   14.0931   -2.5818    0.0000 C   0  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  7  8  2  0
 12 13  1  0
  1  2  1  0
 13 14  1  0
  1  3  1  0
  7 15  1  0
  1  4  2  0
 14 16  1  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <Source_Id>
C10484

> <Synonyms>
Phenethyl caffeate
 Caffeic acid phenethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenethyl caffeate

> <Canonical_Smiles>
Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O

> <MMDid>
7475

> <Molecular_Formula>
C17H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.10486

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
   12.4971   -6.0844    0.0000 C   0  0  2  0  0  0
   11.7867   -5.6706    0.0000 C   0  0  1  0  0  0
   12.4971   -6.9154    0.0000 O   0  0
   13.2143   -5.6740    0.0000 C   0  0  2  0  0  0
   11.7867   -4.8464    0.0000 C   0  0  2  0  0  0
   11.0695   -6.0809    0.0000 O   0  0
   11.7799   -7.3258    0.0000 C   0  0  2  0  0  0
   13.2178   -4.8464    0.0000 C   0  0  1  0  0  0
   13.9350   -6.0878    0.0000 O   0  0
   12.5005   -4.4292    0.0000 O   0  0
   11.0695   -4.4257    0.0000 C   0  0
   10.3523   -5.6671    0.0000 C   0  0
   11.0592   -6.9085    0.0000 O   0  0
   11.7833   -8.1568    0.0000 C   0  0  1  0  0  0
   13.9350   -4.4292    0.0000 O   0  0
   11.0695   -3.5982    0.0000 O   0  0
    9.6350   -6.0775    0.0000 C   0  0
   10.3523   -4.8395    0.0000 O   0  0
   10.3419   -7.3292    0.0000 C   0  0  1  0  0  0
   11.0626   -8.5706    0.0000 C   0  0  2  0  0  0
   12.4971   -8.5706    0.0000 O   0  0
   14.6523   -4.8430    0.0000 C   0  0
    8.9178   -5.6637    0.0000 C   0  0
   10.3419   -8.1602    0.0000 C   0  0  2  0  0  0
    9.6212   -6.9120    0.0000 C   0  0
   11.0626   -9.4016    0.0000 O   0  0
   15.3695   -4.4257    0.0000 C   0  0
    8.2040   -6.0706    0.0000 C   0  0
    9.6247   -8.5740    0.0000 O   0  0
    8.9040   -7.3292    0.0000 O   0  0
   16.0868   -4.8395    0.0000 C   0  0
    7.4902   -5.6602    0.0000 C   0  0
    8.2040   -6.9016    0.0000 C   0  0
   16.8074   -4.4257    0.0000 C   0  0
   16.0799   -5.6671    0.0000 C   0  0
    6.7695   -6.0706    0.0000 C   0  0
    7.4902   -7.3189    0.0000 C   0  0
   17.5212   -4.8464    0.0000 C   0  0
   16.7971   -6.0844    0.0000 C   0  0
    6.7695   -6.9016    0.0000 C   0  0
    6.0557   -5.6602    0.0000 O   0  0
   17.5178   -5.6740    0.0000 C   0  0
   18.2385   -4.4327    0.0000 O   0  0
    6.0557   -7.3189    0.0000 O   0  0
   18.2316   -6.0913    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 14 21  1  6
 15 22  1  0
 17 23  2  0
 19 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  1  0
 23 28  1  0
 24 29  1  6
 25 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  2  0
 31 34  2  0
 31 35  1  0
 32 36  2  0
 33 37  1  0
 34 38  1  0
 35 39  2  0
 36 40  1  0
 36 41  1  0
 38 42  2  0
 38 43  1  0
 40 44  1  0
 42 45  1  0
  8 10  1  0
 20 24  1  0
 37 40  2  0
 39 42  1  0
M  END
> <Source_Id>
C10485

> <Synonyms>
Plantamajoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plantamajoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7476

> <Molecular_Formula>
C29H36O16

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.20034

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -0.4690    0.1138    0.0000 C   0  0
    0.2483   -0.3034    0.0000 C   0  0
   -1.1897   -0.2966    0.0000 C   0  0
   -0.4655    0.9414    0.0000 C   0  0
    0.9655    0.1069    0.0000 C   0  0
    0.2414   -1.1310    0.0000 C   0  0
   -1.9069    0.1207    0.0000 C   0  0
   -1.1931   -1.1241    0.0000 O   0  0
   -1.1828    1.3621    0.0000 O   0  0
    1.6828   -0.3069    0.0000 C   0  0
    0.9655    0.9379    0.0000 O   0  0
    0.9586   -1.5517    0.0000 C   0  0
   -1.9035    0.9483    0.0000 C   0  0
   -2.6138   -0.2931    0.0000 C   0  0
    1.6793   -1.1379    0.0000 C   0  0
    2.4000    0.1034    0.0000 C   0  0
   -2.6138    1.3655    0.0000 C   0  0
   -3.3345    0.1207    0.0000 C   0  0
   -2.6138   -1.1207    0.0000 O   0  0
    2.3931   -1.5552    0.0000 O   0  0
    3.1138   -0.3138    0.0000 C   0  0
   -3.3345    0.9483    0.0000 C   0  0
    3.8345    0.0966    0.0000 C   0  0
   -4.0517    1.3655    0.0000 O   0  0
    4.5517   -0.3207    0.0000 C   0  0
    3.8379    0.9241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
 10 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
  9 13  1  0
 12 15  2  0
 18 22  1  0
M  END
> <Source_Id>
C10486
CPD-6643

> <Synonyms>
Licoisoflavone A
phaseoluteone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Licoisoflavone A

> <Canonical_Smiles>
CC(=CCc1c(O)ccc(C2=COc3cc(O)cc(O)c3C2=O)c1O)C

> <MMDid>
7477

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    5.8403   -2.9788    0.0000 C   0  0
    5.1177   -3.3868    0.0000 C   0  0
    5.8441   -2.1537    0.0000 C   0  0
    6.5544   -3.3971    0.0000 C   0  0
    5.1152   -4.2165    0.0000 C   0  0
    6.5650   -1.7488    0.0000 C   0  0
    6.5488   -4.2252    0.0000 C   0  0
    5.8292   -4.6348    0.0000 C   0  0
    6.5705   -0.9208    0.0000 C   0  0
    5.8255   -5.4599    0.0000 O   0  0
    5.8581   -0.4995    0.0000 O   0  0
    7.2930   -0.5128    0.0000 O   0  0
    8.0035   -0.9322    0.0000 C   0  0
    8.7219   -0.5266    0.0000 C   0  0
    7.2606   -4.6423    0.0000 O   0  0
    9.4323   -0.9459    0.0000 C   0  0
    9.4244   -1.7709    0.0000 C   0  0
   10.1507   -0.5403    0.0000 C   0  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  7  8  2  0
 12 13  1  0
  1  2  1  0
 13 14  1  0
  1  3  1  0
  7 15  1  0
  1  4  2  0
 14 16  2  0
  2  5  2  0
 16 17  1  0
  3  6  2  0
 16 18  1  0
M  END
> <Source_Id>
C10487

> <Synonyms>
Prenyl caffeate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prenyl caffeate

> <Canonical_Smiles>
CC(=CCOC(=O)\C=C\c1ccc(O)c(O)c1)C

> <MMDid>
7478

> <Molecular_Formula>
C14H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.10486

$$$$

  SciTegic01210910582D

 55 59  0  0  1  0            999 V2000
   10.0145   -7.1745    0.0000 C   0  0  1  0  0  0
   10.7272   -7.5842    0.0000 C   0  0  1  0  0  0
   10.0145   -6.3473    0.0000 C   0  0  2  0  0  0
    9.2984   -7.5773    0.0000 O   0  0
   11.4432   -7.1745    0.0000 C   0  0  2  0  0  0
   10.7272   -8.4079    0.0000 O   0  0
   10.7306   -5.9333    0.0000 O   0  0
    9.2984   -5.9298    0.0000 C   0  0
    8.5823   -7.1710    0.0000 C   0  0
   11.4467   -6.3508    0.0000 C   0  0  1  0  0  0
   12.1586   -7.5842    0.0000 O   0  0
   10.0076   -8.8219    0.0000 C   0  0  1  0  0  0
    9.2984   -5.1027    0.0000 O   0  0
    7.8704   -7.5738    0.0000 C   0  0
    8.5823   -6.3397    0.0000 O   0  0
   12.1586   -5.9333    0.0000 O   0  0
   10.0111   -9.6525    0.0000 C   0  0  1  0  0  0
    9.2880   -8.4044    0.0000 O   0  0
    8.5789   -4.6853    0.0000 C   0  0  2  0  0  0
    7.1612   -7.1599    0.0000 C   0  0
   12.8712   -6.3508    0.0000 C   0  0
    9.2915  -10.0622    0.0000 C   0  0  1  0  0  0
   10.7272  -10.0587    0.0000 O   0  0
    8.5720   -8.8253    0.0000 C   0  0  2  0  0  0
    8.5754   -3.8582    0.0000 O   0  0
    7.8669   -5.1027    0.0000 C   0  0  1  0  0  0
    6.4486   -7.5704    0.0000 C   0  0
   13.5839   -5.9333    0.0000 C   0  0
    8.5720   -9.6525    0.0000 C   0  0  2  0  0  0
    9.2915  -10.8893    0.0000 O   0  0
    7.8525   -8.4079    0.0000 C   0  0
    7.8559   -3.4484    0.0000 C   0  0  1  0  0  0
    7.1509   -4.6964    0.0000 C   0  0  2  0  0  0
    7.8704   -5.9298    0.0000 O   0  0
    5.7324   -7.1565    0.0000 C   0  0
    6.4486   -8.3975    0.0000 C   0  0
   14.3000   -6.3508    0.0000 C   0  0
    7.8559  -10.0622    0.0000 O   0  0
    7.1474   -3.8651    0.0000 C   0  0  1  0  0  0
    7.8525   -2.6288    0.0000 C   0  0
    6.4382   -5.1096    0.0000 O   0  0
    5.0129   -7.5704    0.0000 C   0  0
    5.7324   -8.8108    0.0000 C   0  0
   14.2966   -7.1779    0.0000 C   0  0
   15.0195   -5.9367    0.0000 C   0  0
    6.4279   -3.4553    0.0000 O   0  0
    8.5651   -2.2094    0.0000 O   0  0
    5.0129   -8.3975    0.0000 C   0  0
    4.3010   -7.1565    0.0000 O   0  0
   15.0126   -7.5911    0.0000 C   0  0
   15.7315   -6.3576    0.0000 C   0  0
    4.3010   -8.8108    0.0000 O   0  0
   15.7280   -7.1848    0.0000 C   0  0
   16.4441   -7.5980    0.0000 O   0  0
   16.4857   -5.9281    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
 12  6  1  1
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 12 17  1  0
 12 18  1  0
 19 13  1  1
 14 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  1  6
 24 31  1  6
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  2  0
 28 37  1  0
 29 38  1  1
 32 39  1  0
 32 40  1  1
 33 41  1  1
 35 42  2  0
 36 43  1  0
 37 44  1  0
 37 45  2  0
 39 46  1  1
 40 47  1  0
 42 48  1  0
 42 49  1  0
 44 50  2  0
 45 51  1  0
 48 52  1  0
 50 53  1  0
 53 54  1  0
  7 10  1  0
 24 29  1  0
 33 39  1  0
 43 48  2  0
 51 53  2  0
 51 55  1  0
M  END
> <Source_Id>
C10488

> <Synonyms>
Purpureaside C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Purpureaside C

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]2OC(=O)\C=C\c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7479

> <Molecular_Formula>
C35H46O20

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.25825

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   -0.8414    0.2414    0.0000 C   0  0
   -0.8379   -0.5862    0.0000 C   0  0
   -0.1172    0.6586    0.0000 C   0  0
   -1.6310    0.5000    0.0000 O   0  0
   -0.1172   -1.0000    0.0000 C   0  0
   -1.6276   -0.8448    0.0000 O   0  0
    0.6000    0.2414    0.0000 C   0  0
   -2.1138   -0.1724    0.0000 C   0  0
    0.6000   -0.5862    0.0000 C   0  0
    1.3103    0.6552    0.0000 C   0  0
    2.0276    0.2379    0.0000 C   0  0
    2.7448    0.6517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C10490

> <Synonyms>
Safrole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Safrole

> <Canonical_Smiles>
C=CCc1ccc2OCOc2c1

> <MMDid>
7480

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   -0.2759    0.4724    0.0000 C   0  0
   -0.2828   -0.3517    0.0000 C   0  0
   -0.9862    0.8862    0.0000 C   0  0
    0.4414    0.8759    0.0000 O   0  0
   -0.9931   -0.7621    0.0000 C   0  0
    0.4276   -0.7690    0.0000 C   0  0
   -1.7035    0.4793    0.0000 C   0  0
   -0.9828    1.7138    0.0000 C   0  0
    1.1517    0.4586    0.0000 C   0  0
   -1.7069   -0.3483    0.0000 C   0  0
   -0.9966   -1.5862    0.0000 O   0  0
    1.1448   -0.3621    0.0000 C   0  0
    0.4207   -1.5931    0.0000 O   0  0
   -2.4138    0.8897    0.0000 O   0  0
   -0.2690    2.1207    0.0000 C   0  0
    1.8690    0.8655    0.0000 O   0  0
   -2.4138   -0.7586    0.0000 C   0  0
   -1.7103   -1.9966    0.0000 C   0  0
    1.8552   -0.7828    0.0000 C   0  0
   -3.1310    0.4793    0.0000 C   0  0
   -0.2655    2.9483    0.0000 C   0  0
   -3.1310   -0.3483    0.0000 C   0  0
    1.8448   -1.6035    0.0000 C   0  0
    2.5690   -0.3724    0.0000 C   0  0
   -3.8448    0.8897    0.0000 C   0  0
   -3.8793   -0.0655    0.0000 C   0  0
    0.4517    3.3552    0.0000 C   0  0
   -0.9759    3.3621    0.0000 C   0  0
    2.5552   -2.0241    0.0000 C   0  0
    3.2793   -0.7931    0.0000 C   0  0
    3.2724   -1.6172    0.0000 C   0  0
    3.9828   -2.0379    0.0000 O   0  0
    4.7034   -1.6310    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
 15 21  2  0
 17 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 21 28  1  0
 23 29  1  0
 24 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
  7 10  1  0
  9 12  1  0
 20 22  1  0
 30 31  1  0
M  END
> <Source_Id>
C10491

> <Synonyms>
Lonchocarpenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lonchocarpenin

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(O)c3c(OC)c4C=CC(C)(C)Oc4c(CC=C(C)C)c3OC2=O

> <MMDid>
7481

> <Molecular_Formula>
C27H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.18859

$$$$

  SciTegic01210910582D

 36 38  0  0  0  0            999 V2000
   -1.8448   -0.1690    0.0000 C   0  0
   -1.1276   -0.5862    0.0000 C   0  0
   -1.8448    0.6586    0.0000 C   0  0
   -2.5655   -0.5862    0.0000 C   0  0
   -1.1276   -1.4138    0.0000 C   0  0
   -0.4138   -0.1724    0.0000 C   0  0
   -2.5621    1.0724    0.0000 C   0  0
   -2.5655   -1.4138    0.0000 C   0  0
   -3.2828   -0.1690    0.0000 O   0  0
   -1.8448   -1.8276    0.0000 C   0  0
    0.3000   -0.5897    0.0000 C   0  0
   -2.5621    1.9069    0.0000 C   0  0
   -3.2828   -1.8276    0.0000 O   0  0
    1.0138   -0.1793    0.0000 C   0  0
   -3.2828    2.3172    0.0000 C   0  0
   -1.8448    2.3276    0.0000 C   0  0
    1.7310   -0.5931    0.0000 O   0  0
    1.0172    0.6517    0.0000 O   0  0
   -3.2862    3.1483    0.0000 C   0  0
   -1.8483    3.1552    0.0000 C   0  0
    1.7310   -1.4241    0.0000 C   0  0  2  0  0  0
   -2.5690    3.5655    0.0000 C   0  0
   -4.0069    3.5552    0.0000 O   0  0
    2.4448   -1.8310    0.0000 C   0  0
    1.0103   -1.8310    0.0000 C   0  0
   -2.5759    4.3931    0.0000 O   0  0
    3.1586   -1.4207    0.0000 C   0  0
    0.2966   -1.4207    0.0000 O   0  0
    1.0069   -2.6621    0.0000 O   0  0
    3.8759   -1.8310    0.0000 C   0  0
    3.1621   -0.5931    0.0000 C   0  0
    4.5931   -1.4207    0.0000 C   0  0
    3.8793   -0.1759    0.0000 C   0  0
    4.5966   -0.5931    0.0000 C   0  0
    5.3138   -1.8345    0.0000 O   0  0
    5.3138   -0.1793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 21 17  1  6
 19 22  2  0
 19 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  2  0
 27 30  1  0
 27 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 34 36  1  0
  8 10  2  0
 20 22  1  0
 33 34  2  0
M  END
> <Source_Id>
C10492

> <Synonyms>
Salvianolic acid A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salvianolic acid A

> <Canonical_Smiles>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2\C=C\c3ccc(O)c(O)c3

> <MMDid>
7482

> <Molecular_Formula>
C26H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.1213

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -1.0793    0.3517    0.0000 C   0  0
   -1.0793   -0.4724    0.0000 C   0  0
   -0.3586    0.7690    0.0000 C   0  0
   -1.8655    0.6069    0.0000 O   0  0
   -0.3586   -0.8897    0.0000 C   0  0
   -1.8621   -0.7310    0.0000 O   0  0
    0.3586    0.3552    0.0000 C   0  0
   -2.3448   -0.0621    0.0000 C   0  0
    0.3586   -0.4724    0.0000 C   0  0
    1.0724    0.7690    0.0000 C   0  0
    1.0759   -0.8862    0.0000 O   0  0
    1.7897    0.3552    0.0000 C   0  0
    1.7897   -0.4690    0.0000 C   0  0
    2.5035    0.7690    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
  6  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C10493

> <Synonyms>
Sarisan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarisan

> <Canonical_Smiles>
COc1cc2OCOc2cc1CC=C

> <MMDid>
7483

> <Molecular_Formula>
C11H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.078645

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   -1.5035   -0.0069    0.0000 C   0  0
   -2.2138    0.4103    0.0000 C   0  0
   -1.5035   -0.8345    0.0000 C   0  0
   -0.7897    0.4103    0.0000 C   0  0
   -2.9345   -0.0069    0.0000 C   0  0
   -2.2138   -1.2483    0.0000 C   0  0
   -0.0724   -0.0034    0.0000 C   0  0
   -2.9345   -0.8345    0.0000 C   0  0
   -3.6552    0.4103    0.0000 O   0  0
    0.6448    0.4138    0.0000 C   0  0
   -3.6552   -1.2483    0.0000 O   0  0
   -4.3724   -0.0069    0.0000 C   0  0
    1.3621    0.0034    0.0000 C   0  0
    0.6414    1.2448    0.0000 O   0  0
    2.0759    0.4172    0.0000 C   0  0
    2.7931    0.0069    0.0000 C   0  0
    3.5069    0.4241    0.0000 C   0  0
    4.2241    0.0103    0.0000 C   0  0
    4.9414    0.4276    0.0000 C   0  0
    5.6552    0.0138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  8  2  0
M  END
> <Source_Id>
C10494

> <Synonyms>
[6]-Shogaol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
[6]-Shogaol

> <Canonical_Smiles>
CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1

> <MMDid>
7484

> <Molecular_Formula>
C17H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.172545

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.7172    0.2310    0.0000 C   0  0
   -0.7138    1.0586    0.0000 C   0  0
    0.0000   -0.1862    0.0000 C   0  0
   -1.4310   -0.1828    0.0000 C   0  0
   -1.4310    1.4759    0.0000 C   0  0
    0.0069    1.4724    0.0000 O   0  0
    0.7207    0.2241    0.0000 C   0  0
   -2.1517    0.2310    0.0000 C   0  0
   -1.4276   -1.0103    0.0000 O   0  0
   -2.1517    1.0586    0.0000 C   0  0
    0.7241    1.0517    0.0000 C   0  0
    1.4345   -0.1931    0.0000 C   0  0
   -2.1448   -1.4310    0.0000 C   0  0
   -2.8655    1.4759    0.0000 O   0  0
    1.4276   -1.0207    0.0000 C   0  0
    2.1517    0.2172    0.0000 C   0  0
   -3.5828    1.0586    0.0000 C   0  0
    2.1448   -1.4379    0.0000 C   0  0
    0.7069   -1.4310    0.0000 O   0  0
    2.8655   -0.1966    0.0000 C   0  0
    2.8621   -1.0276    0.0000 C   0  0
    3.5793   -1.4448    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  2  0
 18 21  2  0
 21 22  1  0
  7 11  1  0
  8 10  1  0
 20 21  1  0
M  END
> <Source_Id>
C10495

> <Synonyms>
Lotisoflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lotisoflavan

> <Canonical_Smiles>
COc1cc(OC)c2CC(COc2c1)c3ccc(O)cc3O

> <MMDid>
7485

> <Molecular_Formula>
C17H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.115425

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   14.9445   -8.4788    0.0000 C   0  0
   14.2219   -8.8868    0.0000 C   0  0
   14.9483   -7.6537    0.0000 C   0  0
   15.6585   -8.8971    0.0000 C   0  0
   14.2193   -9.7165    0.0000 C   0  0
   15.6691   -7.2488    0.0000 C   0  0
   15.6530   -9.7252    0.0000 C   0  0
   14.9334  -10.1348    0.0000 C   0  0
   15.6746   -6.4208    0.0000 C   0  0
   14.9296  -10.9599    0.0000 O   0  0
   14.9623   -5.9995    0.0000 O   0  0
   16.3971   -6.0128    0.0000 O   0  0
   14.2372   -7.2354    0.0000 C   0  0
   13.5194   -7.6420    0.0000 C   0  0
   12.8083   -7.2237    0.0000 O   0  0
   13.5126   -8.4670    0.0000 O   0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  7  8  2  0
  3 13  1  0
  1  2  1  0
 13 14  1  0
  1  3  1  0
 14 15  1  0
  1  4  2  0
 14 16  2  0
M  END
> <Source_Id>
C10496

> <Synonyms>
Sphagnum acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sphagnum acid

> <Canonical_Smiles>
OC(=O)C\C(=C/C(=O)O)\c1ccc(O)cc1

> <MMDid>
7486

> <Molecular_Formula>
C11H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.052825

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   10.1730   -7.8078    0.0000 C   0  0
   10.8879   -8.2219    0.0000 C   0  0
    9.4504   -8.2219    0.0000 C   0  0
   10.1695   -6.9768    0.0000 C   0  0
   10.9025   -9.0596    0.0000 C   0  0
    9.4504   -9.0596    0.0000 C   0  0
   10.8845   -6.5635    0.0000 C   0  0
   10.1730   -9.4841    0.0000 C   0  0
   11.6174   -9.4772    0.0000 O   0  0
   10.8845   -5.7284    0.0000 C   0  0
   10.1695  -10.3150    0.0000 O   0  0
   11.6001   -5.3151    0.0000 N   0  0
   10.1661   -5.3220    0.0000 O   0  0
   12.3147   -5.7231    0.0000 C   0  0
   13.0250   -5.3125    0.0000 C   0  0
   13.7375   -5.7208    0.0000 C   0  0
   14.4458   -5.3125    0.0000 C   0  0
   12.3380   -9.0620    0.0000 C   0  0
   15.1587   -5.7203    0.0000 N   0  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
  6  8  1  0
 12 14  1  0
  1  2  2  0
 14 15  1  0
  1  3  1  0
 15 16  1  0
  1  4  1  0
 16 17  1  0
  2  5  1  0
  9 18  1  0
  3  6  2  0
 17 19  1  0
M  END
> <Source_Id>
C10497

> <Synonyms>
Subaphyllin
 Feruloylputrescine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Subaphyllin

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)NCCCCN)ccc1O

> <MMDid>
7487

> <Molecular_Formula>
C14H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.147393

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   -0.1655    0.2897    0.0000 C   0  0
   -0.1621    1.1207    0.0000 C   0  0
    0.5517   -0.1241    0.0000 C   0  0
   -0.8793   -0.1207    0.0000 C   0  0
    0.5586    1.5345    0.0000 O   0  0
   -0.8793    1.5345    0.0000 C   0  0
    1.2724    0.2828    0.0000 C   0  0
    0.5483   -0.9552    0.0000 O   0  0
   -1.6000    0.2897    0.0000 C   0  0
   -0.8759   -0.9517    0.0000 O   0  0
    1.2759    1.1138    0.0000 C   0  0
   -1.6000    1.1207    0.0000 C   0  0
    1.9897   -0.1310    0.0000 C   0  0
   -2.3172   -0.1241    0.0000 C   0  0
   -2.3172    1.5379    0.0000 O   0  0
    1.9793   -0.9586    0.0000 C   0  0
    2.7000    0.2793    0.0000 C   0  0
   -3.0310    0.2897    0.0000 C   0  0
    2.6931   -1.3793    0.0000 C   0  0
    1.2586   -1.3724    0.0000 O   0  0
    3.4172   -0.1379    0.0000 C   0  0
   -3.7483   -0.1241    0.0000 C   0  0
    3.4138   -0.9655    0.0000 C   0  0
   -4.4690    0.2897    0.0000 C   0  0
   -3.7483   -0.9517    0.0000 C   0  0
    4.1310   -1.3862    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 19 23  2  0
 22 24  1  0
 22 25  1  0
 23 26  1  0
  7 11  2  0
  9 12  1  0
 21 23  1  0
M  END
> <Source_Id>
C10498
CPD-6642

> <Synonyms>
Luteone
luteone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Luteone

> <Canonical_Smiles>
CC(=CCc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3O)C

> <MMDid>
7488

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
    0.1793   -0.0103    0.0000 C   0  0  2  0  0  0
    0.1759   -0.8379    0.0000 C   0  0  2  0  0  0
    0.8931    0.4069    0.0000 O   0  0
   -0.5414    0.4069    0.0000 C   0  0
    0.8897   -1.2483    0.0000 C   0  0  1  0  0  0
   -0.5379   -1.2483    0.0000 O   0  0
    1.6069   -0.0103    0.0000 C   0  0  2  0  0  0
   -0.5379    1.2379    0.0000 O   0  0
    1.6069   -0.8379    0.0000 C   0  0  2  0  0  0
    0.8897   -2.0793    0.0000 O   0  0
   -1.2552   -0.8379    0.0000 C   0  0
    2.3276    0.4034    0.0000 O   0  0
   -1.2586    1.6552    0.0000 C   0  0  1  0  0  0
    2.3241   -1.2517    0.0000 O   0  0
   -1.9724   -1.2483    0.0000 C   0  0
   -1.2552   -0.0069    0.0000 O   0  0
    3.0448   -0.0138    0.0000 C   0  0
   -1.2655    2.4828    0.0000 C   0  0  1  0  0  0
   -1.9759    1.2379    0.0000 O   0  0
   -2.6897   -0.8379    0.0000 C   0  0
    3.7621    0.4034    0.0000 C   0  0  3  0  0  0
   -1.9862    2.8966    0.0000 C   0  0  1  0  0  0
   -0.5483    2.9035    0.0000 O   0  0
   -2.6966    1.6483    0.0000 C   0  0  2  0  0  0
   -3.4034   -1.2483    0.0000 C   0  0
    4.4759   -0.0138    0.0000 C   0  0
    3.7621    1.2345    0.0000 O   0  0
   -2.7000    2.4759    0.0000 C   0  0  2  0  0  0
   -1.9897    3.7276    0.0000 O   0  0
   -3.4138    1.2310    0.0000 C   0  0
   -4.1172   -0.8379    0.0000 C   0  0
   -3.4034   -2.0793    0.0000 C   0  0
    5.1966    0.4000    0.0000 C   0  0
    4.4724   -0.8414    0.0000 C   0  0
   -3.4207    2.8897    0.0000 O   0  0
   -4.8379   -1.2483    0.0000 C   0  0
   -4.1172   -2.4966    0.0000 C   0  0
    5.9138   -0.0207    0.0000 C   0  0
    5.1897   -1.2586    0.0000 C   0  0
   -4.8379   -2.0793    0.0000 C   0  0
   -5.5552   -0.8379    0.0000 O   0  0
    5.9103   -0.8483    0.0000 C   0  0
    6.6310    0.3931    0.0000 O   0  0
   -5.5552   -2.4966    0.0000 O   0  0
    6.6241   -1.2655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
 13  8  1  6
  9 14  1  6
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  1  0
 21 26  1  0
 21 27  1  4
 22 28  1  0
 22 29  1  1
 24 30  1  1
 25 31  1  0
 25 32  2  0
 26 33  2  0
 26 34  1  0
 28 35  1  6
 31 36  2  0
 32 37  1  0
 33 38  1  0
 34 39  2  0
 36 40  1  0
 36 41  1  0
 38 42  2  0
 38 43  1  0
 40 44  1  0
 42 45  1  0
  7  9  1  0
 24 28  1  0
 37 40  2  0
 39 42  1  0
M  END
> <Source_Id>
C10499

> <Synonyms>
Suspensaside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Suspensaside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7489

> <Molecular_Formula>
C29H36O16

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.20034

$$$$

  SciTegic01210910582D

 61 65  0  0  1  0            999 V2000
    2.9000  -14.0417    0.0000 C   0  0
    3.6103  -13.6333    0.0000 C   0  0
    4.3206  -14.0417    0.0000 O   0  0
    3.6478  -12.7083    0.0000 O   0  0
    4.3525  -14.8252    0.0000 O   0  0
    5.0628  -14.4169    0.0000 C   0  0
    5.7731  -14.8252    0.0000 C   0  0
    6.4834  -14.4169    0.0000 C   0  0
    7.1978  -14.8252    0.0000 C   0  0
    7.1938  -15.6415    0.0000 C   0  0
    7.9041  -16.0540    0.0000 C   0  0
    8.6144  -15.6415    0.0000 C   0  0
    8.6144  -14.8206    0.0000 C   0  0
    7.9041  -14.4123    0.0000 C   0  0
    9.3247  -14.4123    0.0000 O   0  0
    9.3247  -16.0540    0.0000 O   0  0
    5.0633  -10.2326    0.0000 C   0  0
    5.7737   -9.8201    0.0000 O   0  0
    4.3530   -9.8201    0.0000 O   0  0
    5.0701  -12.7152    0.0000 C   0  0  1  0  0  0
    5.7855  -12.3055    0.0000 C   0  0  1  0  0  0
    4.3616  -12.2944    0.0000 C   0  0  1  0  0  0
    5.0667  -13.5348    0.0000 O   0  0
    5.7889  -11.4859    0.0000 C   0  0
    6.4940  -12.7221    0.0000 O   0  0
    4.3651  -11.4714    0.0000 C   0  0
    5.0770  -11.0727    0.0000 C   0  0  1  0  0  0
    7.2025  -12.3055    0.0000 C   0  0
    4.2547  -10.5031    0.0000 O   0  0
    7.9074  -12.7186    0.0000 C   0  0
    7.1990  -11.4859    0.0000 O   0  0
    3.5428  -10.0934    0.0000 C   0  0
    8.6194  -12.3055    0.0000 C   0  0
    2.8385  -10.5031    0.0000 C   0  0
    3.5428   -9.2704    0.0000 O   0  0
    9.3279  -12.7186    0.0000 C   0  0
    2.1266  -10.0934    0.0000 C   0  0
   10.0432  -12.3089    0.0000 C   0  0
    9.3245  -13.5383    0.0000 C   0  0
    1.4250  -10.5031    0.0000 C   0  0
   10.7475  -12.7255    0.0000 C   0  0
   10.0288  -13.9514    0.0000 C   0  0
    0.7089  -10.0934    0.0000 C   0  0
    1.4250  -11.3262    0.0000 C   0  0
   10.7441  -13.5452    0.0000 C   0  0
   11.4629  -12.3158    0.0000 O   0  0
    0.0012  -10.5031    0.0000 C   0  0
    0.7089  -11.7359    0.0000 C   0  0
   11.4526  -13.9583    0.0000 O   0  0
    0.0012  -11.3262    0.0000 C   0  0
   -0.7108  -10.0900    0.0000 O   0  0
   -0.7108  -11.7359    0.0000 O   0  0
    2.1897  -13.6333    0.0000 C   0  0
    1.4794  -14.0417    0.0000 C   0  0
    0.7650  -13.6331    0.0000 C   0  0
    0.0547  -14.0415    0.0000 C   0  0
    0.0547  -14.8623    0.0000 C   0  0
    0.7650  -15.2748    0.0000 C   0  0
    1.4795  -14.8623    0.0000 C   0  0
   -0.6556  -13.6331    0.0000 O   0  0
   -0.6556  -15.2748    0.0000 O   0  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7  8  2  0
 13 15  1  0
 12 16  1  0
  8  9  1  0
  2  3  2  0
 20 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  1  0
 21 25  1  1
 22 26  1  0
 22  4  1  6
 24 27  1  0
 25 28  1  0
 27 29  1  6
 28 30  1  0
 28 31  2  0
 29 32  1  0
 30 33  2  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 34 37  2  0
 36 38  1  0
 36 39  2  0
 37 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  1  0
 40 44  2  0
 41 45  1  0
 41 46  1  0
 43 47  2  0
 44 48  1  0
 45 49  1  0
 47 50  1  0
 47 51  1  0
 50 52  1  0
 26 27  1  0
 42 45  2  0
 48 50  2  0
 27 17  1  1
 23  6  1  0
 17 18  1  0
  1 53  2  0
  5  6  2  0
 53 54  1  0
 17 19  2  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
  9 10  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 54  2  0
 10 11  1  0
 56 60  1  0
 11 12  2  0
 57 61  1  0
M  END
> <Source_Id>
C10500

> <Synonyms>
1,3,4,5-Tetracaffeoylquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,4,5-Tetracaffeoylquinic acid

> <Canonical_Smiles>
OC(=O)[C@@]1(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)\C=C\c4ccc(O)c(O)c4)OC(=O)\C=C\c5ccc(O)c(O)c5

> <MMDid>
7490

> <Molecular_Formula>
C43H36O18

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.19017

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
    0.6517    0.0241    0.0000 C   0  0  2  0  0  0
   -0.0621    0.4345    0.0000 C   0  0  1  0  0  0
    0.6483   -0.8069    0.0000 O   0  0
    1.3690    0.4345    0.0000 C   0  0  2  0  0  0
   -0.0621    1.2621    0.0000 C   0  0  2  0  0  0
   -0.7793    0.0241    0.0000 O   0  0
   -0.0655   -1.2207    0.0000 C   0  0  1  0  0  0
    1.3690    1.2621    0.0000 C   0  0  1  0  0  0
    2.0862    0.0207    0.0000 O   0  0
    0.6517    1.6759    0.0000 O   0  0
   -0.7793    1.6793    0.0000 C   0  0
   -1.4966    0.4345    0.0000 C   0  0
   -0.0655   -2.0517    0.0000 C   0  0  1  0  0  0
   -0.7862   -0.8034    0.0000 O   0  0
    2.0828    1.6759    0.0000 O   0  0
   -0.7793    2.5103    0.0000 O   0  0
   -2.2138    0.0241    0.0000 C   0  0
   -1.4966    1.2655    0.0000 O   0  0
   -0.7862   -2.4655    0.0000 C   0  0  1  0  0  0
    0.6483   -2.4621    0.0000 O   0  0
   -1.5069   -1.2207    0.0000 C   0  0  2  0  0  0
    2.8000    1.2586    0.0000 C   0  0
   -2.9276    0.4345    0.0000 C   0  0
   -1.5069   -2.0517    0.0000 C   0  0  2  0  0  0
   -0.7828   -3.2931    0.0000 O   0  0
   -2.2276   -0.8069    0.0000 C   0  0
    3.5172    1.6724    0.0000 C   0  0
   -3.6414    0.0241    0.0000 C   0  0
   -2.2241   -2.4655    0.0000 O   0  0
    4.2345    1.2552    0.0000 C   0  0
   -4.3586    0.4345    0.0000 C   0  0
   -3.6414   -0.8069    0.0000 C   0  0
    4.9552    1.6690    0.0000 C   0  0
    4.2310    0.4276    0.0000 C   0  0
   -5.0793    0.0241    0.0000 C   0  0
   -4.3586   -1.2241    0.0000 C   0  0
    5.6724    1.2483    0.0000 C   0  0
    4.9448    0.0103    0.0000 C   0  0
   -5.0793   -0.8069    0.0000 C   0  0
   -5.7931    0.4345    0.0000 O   0  0
    5.6655    0.4207    0.0000 C   0  0
    6.3862    1.6621    0.0000 O   0  0
   -5.7931   -1.2241    0.0000 O   0  0
    6.3793    0.0034    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  1
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  1
 11 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  6
 14 21  1  0
 15 22  1  0
 17 23  2  0
 19 24  1  0
 19 25  1  6
 21 26  1  6
 22 27  1  0
 23 28  1  0
 24 29  1  1
 27 30  1  0
 28 31  1  0
 28 32  2  0
 30 33  2  0
 30 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  1  0
 37 41  2  0
 37 42  1  0
 39 43  1  0
 41 44  1  0
  8 10  1  0
 21 24  1  0
 36 39  2  0
 38 41  1  0
M  END
> <Source_Id>
C10501

> <Synonyms>
Verbascoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Verbascoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
7491

> <Molecular_Formula>
C29H36O15

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.205425

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   -0.5310    0.0207    0.0000 C   0  0  2  0  0  0
    0.1897    0.4276    0.0000 C   0  0  2  0  0  0
   -1.2345    0.4345    0.0000 C   0  0
   -0.3621   -0.7897    0.0000 O   0  0
    0.8000   -0.1276    0.0000 C   0  0
    0.1931    1.2483    0.0000 C   0  0
   -1.2310    1.2552    0.0000 C   0  0
   -1.9379    0.0241    0.0000 C   0  0
    0.4552   -0.8793    0.0000 C   0  0
    1.6207   -0.0517    0.0000 C   0  0
   -0.5172    1.6621    0.0000 O   0  0
   -1.9379    1.6655    0.0000 C   0  0
   -2.6517    0.4345    0.0000 C   0  0
    0.9345   -1.5517    0.0000 C   0  0
    2.0966   -0.7241    0.0000 C   0  0
   -2.6517    1.2552    0.0000 C   0  0
    1.7552   -1.4793    0.0000 C   0  0
    2.9207   -0.8207    0.0000 O   0  0
   -3.3621    1.6655    0.0000 O   0  0
    2.3621   -2.0379    0.0000 O   0  0
    3.0828   -1.6310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C10502

> <Synonyms>
(-)-Maackiain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Maackiain

> <Canonical_Smiles>
Oc1ccc2[C@@H]3Oc4cc5OCOc5cc4[C@@H]3COc2c1

> <MMDid>
7492

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -0.3655    0.0034    0.0000 C   0  0  2  0  0  0
    0.3448    0.4069    0.0000 C   0  0  2  0  0  0
   -1.0690    0.4138    0.0000 C   0  0
   -0.2069   -0.7966    0.0000 O   0  0
    0.9483   -0.1414    0.0000 C   0  0
    0.3483    1.2241    0.0000 C   0  0
   -1.0655    1.2310    0.0000 C   0  0
   -1.7724    0.0034    0.0000 C   0  0
    0.6069   -0.8862    0.0000 C   0  0
    1.7586   -0.0655    0.0000 C   0  0
   -0.3586    1.6345    0.0000 O   0  0
   -1.7724    1.6379    0.0000 C   0  0
   -2.4828    0.4138    0.0000 C   0  0
    1.0828   -1.5483    0.0000 C   0  0
    2.2345   -0.7276    0.0000 C   0  0
   -2.4828    1.2310    0.0000 C   0  0
    1.8931   -1.4690    0.0000 C   0  0
   -3.1862    1.6379    0.0000 O   0  0
    2.3690   -2.1379    0.0000 O   0  0
    3.1793   -2.0552    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C10503

> <Synonyms>
(-)-Medicarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Medicarpin

> <Canonical_Smiles>
COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1

> <MMDid>
7493

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.0000    0.4379    0.0000 C   0  0
    0.7172    0.0172    0.0000 C   0  0
    0.0034    1.2655    0.0000 C   0  0
   -0.7103    0.0207    0.0000 C   0  0
    0.7138   -0.8103    0.0000 C   0  0
    1.4345    0.4310    0.0000 C   0  0
   -0.7103    1.6793    0.0000 C   0  0
    0.7241    1.6759    0.0000 O   0  0
   -1.4310    0.4379    0.0000 C   0  0
   -0.0069   -1.2207    0.0000 C   0  0
    1.4310   -1.2241    0.0000 C   0  0
    1.4379    1.2586    0.0000 C   0  0
   -1.4310    1.2655    0.0000 C   0  0
   -2.1483    0.0207    0.0000 O   0  0
   -0.0103   -2.0483    0.0000 C   0  0
    1.4276   -2.0552    0.0000 C   0  0
    2.1586    1.6690    0.0000 O   0  0
   -2.1483    1.6793    0.0000 O   0  0
    0.7069   -2.4690    0.0000 C   0  0
   -2.8690    1.2655    0.0000 C   0  0
    0.7034   -3.2966    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 13 18  1  0
 15 19  2  0
 18 20  1  0
 19 21  1  0
  8 12  1  0
  9 13  1  0
 16 19  1  0
M  END
> <Source_Id>
C10504

> <Synonyms>
Melannin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melannin

> <Canonical_Smiles>
COc1cc2OC(=O)C=C(c3ccc(O)cc3)c2cc1O

> <MMDid>
7494

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.4186  -11.3654    0.0000 C   0  0
    6.1276  -11.7784    0.0000 C   0  0  1  0  0  0
    5.4186  -10.5427    0.0000 C   0  0
    4.7167  -11.7784    0.0000 C   0  0
    6.1310  -12.5977    0.0000 C   0  0
    6.8441  -11.3654    0.0000 C   0  0
    4.7167  -10.1365    0.0000 C   0  0
    6.1276  -10.1365    0.0000 O   0  0
    4.0043  -11.3654    0.0000 C   0  0
    5.4221  -13.0039    0.0000 C   0  0
    6.8475  -13.0004    0.0000 C   0  0
    7.5530  -11.7750    0.0000 C   0  0
    4.0043  -10.5427    0.0000 C   0  0
    3.2878  -11.7784    0.0000 O   0  0
    5.4221  -13.8232    0.0000 C   0  0
    6.8475  -13.8232    0.0000 C   0  0
    3.2878  -10.1365    0.0000 O   0  0
    6.1345  -14.2362    0.0000 C   0  0
    2.5789  -10.5427    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  1  0
 15 18  2  0
 17 19  1  0
  9 13  1  0
 16 18  1  0
M  END
> <Source_Id>
C10505

> <Synonyms>
(R)-4-Methoxydalbergione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-4-Methoxydalbergione

> <Canonical_Smiles>
COC1=CC(=O)C(=CC1=O)[C@H](C=C)c2ccccc2

> <MMDid>
7495

> <Molecular_Formula>
C16H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.094295

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
   -0.8966    0.4310    0.0000 C   0  0
   -0.1828    0.8241    0.0000 C   0  0
   -1.5828    0.8517    0.0000 C   0  0
   -0.9138   -0.4172    0.0000 O   0  0
    0.5034    0.3966    0.0000 C   0  0
   -0.1655    1.6310    0.0000 C   0  0
   -1.5621    1.6586    0.0000 C   0  0
   -2.2862    0.4621    0.0000 C   0  0
   -0.2276   -0.8000    0.0000 C   0  0  1  0  0  0
    0.4828   -0.4138    0.0000 C   0  0  2  0  0  0
    1.2276    0.7897    0.0000 O   0  0
   -0.8552    2.0483    0.0000 C   0  0
   -2.2552    2.0759    0.0000 O   0  0
   -2.9759    0.8828    0.0000 C   0  0
   -0.2517   -1.6207    0.0000 C   0  0
    1.1828   -0.8448    0.0000 C   0  0
   -2.9586    1.6897    0.0000 C   0  0
    0.4379   -2.0448    0.0000 O   0  0
    1.1586   -1.6586    0.0000 C   0  0
    1.9000   -0.4586    0.0000 C   0  0
   -3.6517    2.1103    0.0000 C   0  0
   -3.7103    1.0966    0.0000 C   0  0
    1.8483   -2.0931    0.0000 C   0  0
    2.5966   -0.8897    0.0000 C   0  0
    2.5690   -1.7103    0.0000 C   0  0
    3.3862   -0.6621    0.0000 O   0  0
    3.3379   -1.9897    0.0000 O   0  0
    3.8448   -1.3414    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
 10  5  1  1
  5 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
  7 12  1  0
  9 10  1  0
 14 17  1  0
 18 19  1  0
 24 25  1  0
 27 28  1  0
M  END
> <Source_Id>
C10506

> <Synonyms>
Millettone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Millettone

> <Canonical_Smiles>
CC1(C)Oc2ccc3C(=O)[C@@H]4[C@@H](COc5cc6OCOc6cc45)Oc3c2C=C1

> <MMDid>
7496

> <Molecular_Formula>
C22H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.11034

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   14.0388   -8.1919    0.0000 C   0  0
   13.3208   -7.7740    0.0000 C   0  0  2  0  0  0
   14.0319   -9.0203    0.0000 C   0  0
   14.7533   -7.7775    0.0000 C   0  0
   12.5995   -8.1850    0.0000 C   0  0
   13.3242   -6.9422    0.0000 C   0  0
   14.7464   -9.4375    0.0000 C   0  0
   13.3105   -9.4272    0.0000 O   0  0
   15.4712   -8.1988    0.0000 C   0  0
   11.8849   -7.7671    0.0000 C   0  0
   12.6064   -6.5284    0.0000 O   0  0
   15.4678   -9.0272    0.0000 C   0  0
   14.7430  -10.2658    0.0000 O   0  0
   11.8884   -6.9388    0.0000 C   0  0
   11.1704   -8.1850    0.0000 C   0  0
   16.1816   -9.4410    0.0000 O   0  0
   11.1704   -6.5250    0.0000 C   0  0
   10.4566   -7.7671    0.0000 C   0  0
   16.8996   -9.0341    0.0000 C   0  0
   10.4566   -6.9388    0.0000 C   0  0
    9.7352   -6.5250    0.0000 O   0  0
   13.3043  -10.2563    0.0000 C   0  0
  2  1  1  6
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 20 21  1  0
  9 12  1  0
 11 14  1  0
 18 20  1  0
  8 22  1  0
M  END
> <Source_Id>
C10507

> <Synonyms>
Mucronulatol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mucronulatol

> <Canonical_Smiles>
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O

> <MMDid>
7497

> <Molecular_Formula>
C17H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.115425

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   -0.2552    0.1310    0.0000 C   0  0  2  0  0  0
    0.4621    0.5379    0.0000 C   0  0  2  0  0  0
   -0.9586    0.5448    0.0000 C   0  0
   -0.0862   -0.6759    0.0000 O   0  0
    1.0724   -0.0172    0.0000 C   0  0
    0.4655    1.3586    0.0000 C   0  0
   -0.9552    1.3655    0.0000 C   0  0
   -1.6621    0.1345    0.0000 C   0  0
    0.7310   -0.7655    0.0000 C   0  0
    1.8931    0.0621    0.0000 C   0  0
   -0.2414    1.7759    0.0000 O   0  0
   -1.6621    1.7759    0.0000 C   0  0
   -2.3724    0.5448    0.0000 C   0  0
    1.2069   -1.4414    0.0000 C   0  0
    2.3724   -0.6172    0.0000 C   0  0
   -2.3724    1.3655    0.0000 C   0  0
    2.0276   -1.3655    0.0000 C   0  0
    0.8655   -2.1897    0.0000 O   0  0
   -3.0897    1.7793    0.0000 O   0  0
    2.5069   -2.0345    0.0000 O   0  0
    0.0483   -2.2655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C10508

> <Synonyms>
(-)-Nissolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Nissolin

> <Canonical_Smiles>
COc1c(O)ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc12

> <MMDid>
7498

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    0.6276    0.0448    0.0000 C   0  0
    0.6310    0.8690    0.0000 C   0  0
    1.3414   -0.3690    0.0000 C   0  0
   -0.0793   -0.3655    0.0000 C   0  0
   -0.0793    1.2828    0.0000 C   0  0
    1.3483    1.2793    0.0000 O   0  0
    2.0552    0.0379    0.0000 C   0  0
    1.3379   -1.1966    0.0000 O   0  0
   -0.7966    0.0448    0.0000 C   0  0
   -0.7966    0.8690    0.0000 C   0  0
    2.0586    0.8655    0.0000 C   0  0
    2.7690   -0.3759    0.0000 C   0  0
   -1.5138    1.2862    0.0000 O   0  0
    2.7621   -1.2000    0.0000 C   0  0
    3.4828    0.0345    0.0000 C   0  0
   -2.3724    0.8655    0.0000 C   0  0  2  0  0  0
    3.4759   -1.6172    0.0000 C   0  0
    4.1931   -0.3828    0.0000 C   0  0
   -3.0862    1.2793    0.0000 O   0  0
   -2.3724    0.0414    0.0000 C   0  0  1  0  0  0
    4.1897   -1.2069    0.0000 C   0  0
   -3.8000    0.8655    0.0000 C   0  0  1  0  0  0
   -3.0862   -0.3724    0.0000 C   0  0  2  0  0  0
   -1.6586   -0.3724    0.0000 O   0  0
    4.9034   -1.6207    0.0000 O   0  0
   -3.8000    0.0414    0.0000 C   0  0  2  0  0  0
   -4.5172    1.2793    0.0000 C   0  0
   -3.0828   -1.1966    0.0000 O   0  0
    5.6207   -1.2138    0.0000 C   0  0
   -4.5172   -0.3724    0.0000 O   0  0
   -5.2310    0.8655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  2  0
 12 15  1  0
 16 13  1  1
 14 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 19 22  1  0
 20 23  1  0
 20 24  1  6
 21 25  1  0
 22 26  1  0
 22 27  1  1
 23 28  1  1
 25 29  1  0
 26 30  1  6
 27 31  1  0
  7 11  2  0
  9 10  1  0
 18 21  1  0
 23 26  1  0
M  END
> <Source_Id>
C10509

> <Synonyms>
Ononin
 Formononetin 7-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ononin

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2=O

> <MMDid>
7499

> <Molecular_Formula>
C22H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.126385

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.1276    0.1828    0.0000 C   0  0
   -1.1241    1.0103    0.0000 C   0  0
   -0.4103   -0.2345    0.0000 C   0  0
   -1.8379   -0.2310    0.0000 C   0  0
   -0.4034    1.4241    0.0000 O   0  0
   -1.8379    1.4276    0.0000 C   0  0
    0.3069    0.1759    0.0000 C   0  0
   -0.4138   -1.0621    0.0000 O   0  0
   -2.5586    0.1828    0.0000 C   0  0
   -1.8379   -1.0586    0.0000 O   0  0
    0.3103    1.0069    0.0000 C   0  0
   -2.5586    1.0103    0.0000 C   0  0
    1.0241   -0.2379    0.0000 C   0  0
   -3.2793    1.4276    0.0000 O   0  0
    1.7414    0.1724    0.0000 C   0  0
    1.0172   -1.0690    0.0000 C   0  0
    2.4552   -0.2448    0.0000 C   0  0
    1.7310   -1.4862    0.0000 C   0  0
    2.4517   -1.0724    0.0000 C   0  0
    3.1759    0.1655    0.0000 O   0  0
    3.1690   -1.4931    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
  7 11  2  0
  9 12  1  0
 18 19  2  0
M  END
> <Source_Id>
C10510

> <Synonyms>
Orobol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orobol

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3

> <MMDid>
7500

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.4690    1.0724    0.0000 C   0  0
    0.2414    0.6655    0.0000 C   0  0
   -1.1862    0.6655    0.0000 C   0  0
   -0.4655    1.9000    0.0000 C   0  0
    0.2379   -0.1621    0.0000 C   0  0
    0.9552    1.0724    0.0000 O   0  0
   -1.1862   -0.1621    0.0000 C   0  0
   -1.9000    1.0828    0.0000 O   0  0
   -1.1793    2.3172    0.0000 C   0  0
   -0.4724   -0.5724    0.0000 C   0  0
    0.9483   -0.5759    0.0000 C   0  0
    1.6690    0.6586    0.0000 C   0  0
   -1.9035   -0.5724    0.0000 C   0  0
   -1.8966    1.9069    0.0000 C   0  0
   -0.4690   -1.3966    0.0000 O   0  0
    1.6655   -0.1655    0.0000 C   0  0
    0.9448   -1.4000    0.0000 O   0  0
   -2.6172   -0.1621    0.0000 C   0  0
   -2.6069    2.3241    0.0000 C   0  0
   -2.6414    1.4517    0.0000 C   0  0
    2.3793   -0.5828    0.0000 C   0  0
   -3.3310   -0.5759    0.0000 C   0  0
    2.3724   -1.4069    0.0000 C   0  0
    3.0897   -0.1724    0.0000 C   0  0
   -4.0448   -0.1621    0.0000 C   0  0
   -3.3310   -1.4000    0.0000 C   0  0
    3.0828   -1.8207    0.0000 C   0  0
    3.8034   -0.5862    0.0000 C   0  0
    3.8000   -1.4138    0.0000 C   0  0
    4.5138   -1.8276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  2  0
 13 18  1  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 18 22  2  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 27 29  2  0
 29 30  1  0
  7 10  2  0
  9 14  1  0
 12 16  2  0
 28 29  1  0
M  END
> <Source_Id>
C10511

> <Synonyms>
Osajin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Osajin

> <Canonical_Smiles>
CC(=CCc1c(O)c2C(=O)C(=COc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C

> <MMDid>
7501

> <Molecular_Formula>
C25H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.162375

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
   11.1187   -8.4026    0.0000 C   0  0  1  0  0  0
   11.8308   -8.8109    0.0000 C   0  0
   10.4086   -8.8142    0.0000 C   0  0  2  0  0  0
   11.1244   -7.5822    0.0000 C   0  0
   11.8328   -9.6309    0.0000 C   0  0
   12.5378   -8.4011    0.0000 C   0  0
    9.7008   -8.3994    0.0000 O   0  0
   10.4153   -9.6354    0.0000 C   0  0
   10.4153   -7.1722    0.0000 C   0  0
   11.8378   -7.1766    0.0000 O   0  0
   12.5415  -10.0332    0.0000 C   0  0
   11.1227  -10.0425    0.0000 O   0  0
   13.2435   -8.8051    0.0000 C   0  0
    9.7035   -7.5808    0.0000 C   0  0
   10.4244   -6.3579    0.0000 C   0  0
   13.2468   -9.6203    0.0000 C   0  0
   14.0268   -8.5502    0.0000 O   0  0
    8.9974   -7.1691    0.0000 C   0  0
    9.7132   -5.9371    0.0000 C   0  0
   14.0281   -9.8783    0.0000 O   0  0
   14.5099   -9.2117    0.0000 C   0  0
    8.9984   -6.3475    0.0000 C   0  0
    8.2853   -7.5699    0.0000 O   0  0
    9.5452   -5.1323    0.0000 C   0  0
    8.3927   -5.7913    0.0000 O   0  0
    8.2826   -8.3886    0.0000 C   0  0
    8.7298   -5.0445    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
  8 12  1  0
  9 14  2  0
 13 16  1  0
 19 22  1  0
 20 21  1  0
 25 27  1  0
M  END
> <Source_Id>
C10512

> <Synonyms>
Pachyrrhizone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pachyrrhizone

> <Canonical_Smiles>
COc1c2O[C@@H]3COc4cc5OCOc5cc4[C@@H]3C(=O)c2cc6ccoc16

> <MMDid>
7502

> <Molecular_Formula>
C20H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.073955

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    4.0993  -11.0777    0.0000 C   0  0  1  0  0  0
    3.3885  -10.6519    0.0000 C   0  0  1  0  0  0
    3.4045   -9.8228    0.0000 C   0  0  2  0  0  0
    4.1310   -9.4202    0.0000 C   0  0  1  0  0  0
    4.8415   -9.8506    0.0000 C   0  0  2  0  0  0
    4.8254  -10.6797    0.0000 O   0  0
    2.6664  -11.0508    0.0000 O   0  0
    2.6982   -9.3925    0.0000 O   0  0
    4.1471   -8.5912    0.0000 O   0  0
    5.5681   -9.4480    0.0000 C   0  0
    5.5826   -8.6231    0.0000 O   0  0
    4.0833  -11.9042    0.0000 C   0  0
    4.7911  -12.3206    0.0000 C   0  0
    3.3600  -12.3206    0.0000 C   0  0
    4.7876  -13.1516    0.0000 C   0  0
    5.5118  -11.9102    0.0000 O   0  0
    3.3566  -13.1516    0.0000 C   0  0
    2.6359  -11.9068    0.0000 O   0  0
    4.0807  -13.5654    0.0000 C   0  0
    5.5049  -13.5689    0.0000 C   0  0
    6.2255  -12.3275    0.0000 C   0  0
    2.6324  -13.5654    0.0000 C   0  0  2  0  0  0
    4.0807  -14.3964    0.0000 O   0  0
    6.2221  -13.1585    0.0000 C   0  0
    5.5014  -14.3964    0.0000 O   0  0
    1.9186  -13.1516    0.0000 O   0  0
    2.6324  -14.3964    0.0000 C   0  0  1  0  0  0
    6.9393  -13.5758    0.0000 C   0  0
    1.2014  -13.5654    0.0000 C   0  0  1  0  0  0
    1.9186  -14.8068    0.0000 C   0  0  2  0  0  0
    3.3566  -14.8068    0.0000 O   0  0
    6.9324  -14.4033    0.0000 C   0  0
    7.6566  -13.1620    0.0000 C   0  0
    1.2014  -14.3964    0.0000 C   0  0  2  0  0  0
    0.4807  -13.1516    0.0000 C   0  0
    1.9186  -15.6378    0.0000 O   0  0
    7.6497  -14.8206    0.0000 C   0  0
    8.3738  -13.5826    0.0000 C   0  0
    0.4807  -14.8068    0.0000 O   0  0
   -0.2365  -13.5654    0.0000 O   0  0
    8.3704  -14.4102    0.0000 C   0  0
    9.0876  -14.8275    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  3  8  1  1
  4  9  1  6
  5 10  1  1
 10 11  1  0
  1 12  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 22 17  1  1
 19 23  1  0
 20 24  1  0
 20 25  2  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  6
 28 32  2  0
 28 33  1  0
 29 34  1  0
 29 35  1  1
 30 36  1  1
 32 37  1  0
 33 38  2  0
 34 39  1  6
 35 40  1  0
 37 41  2  0
 41 42  1  0
 17 19  2  0
 21 24  2  0
 30 34  1  0
 38 41  1  0
M  END
> <Source_Id>
C10513

> <Synonyms>
Paniculatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paniculatin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC=C(C(=O)c4c2O)c5ccc(O)cc5

> <MMDid>
7503

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    0.3828   -0.3448    0.0000 C   0  0
    0.7276    0.4034    0.0000 C   0  0
    0.8621   -1.0172    0.0000 C   0  0
   -0.4345   -0.2552    0.0000 O   0  0
    0.1138    0.9586    0.0000 C   0  0  1  0  0  0
    1.5483    0.4828    0.0000 C   0  0
    1.6793   -0.9379    0.0000 C   0  0
    0.5207   -1.7621    0.0000 C   0  0
   -0.6034    0.5552    0.0000 C   0  0  2  0  0  0
    0.1172    1.7793    0.0000 C   0  0
    2.0241   -0.1897    0.0000 C   0  0
    2.1552   -1.6138    0.0000 O   0  0
    0.9931   -2.4345    0.0000 C   0  0
   -1.3069    0.9655    0.0000 C   0  0
   -0.5897    2.1966    0.0000 O   0  0
    1.8103   -2.3586    0.0000 C   0  0
   -1.3035    1.7862    0.0000 C   0  0
   -2.0103    0.5586    0.0000 C   0  0
    2.6345   -2.7345    0.0000 C   0  0
    1.5621   -3.1966    0.0000 C   0  0
   -2.0103    2.2000    0.0000 C   0  0
   -2.7207    0.9655    0.0000 C   0  0
   -2.7207    1.7862    0.0000 C   0  0
   -3.4310    2.2000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
  5 10  1  1
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 21 23  2  0
 23 24  1  0
  5  9  1  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
 22 23  1  0
M  END
> <Source_Id>
C10514

> <Synonyms>
(-)-Phaseollin
 Phaseolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Phaseollin

> <Canonical_Smiles>
CC1(C)Oc2ccc3[C@@H]4COc5cc(O)ccc5[C@@H]4Oc3c2C=C1

> <MMDid>
7504

> <Molecular_Formula>
C20H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.12051

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   14.6057   -8.5539    0.0000 C   0  0
   13.8878   -8.9650    0.0000 C   0  0
   14.6092   -7.7221    0.0000 C   0  0
   15.3203   -8.9719    0.0000 O   0  0
   13.1698   -8.5470    0.0000 C   0  0
   13.8844   -9.7898    0.0000 C   0  0
   13.8913   -7.3083    0.0000 C   0  0
   15.3168   -9.7967    0.0000 C   0  0
   13.1767   -7.7186    0.0000 C   0  0
   12.4484   -8.9581    0.0000 O   0  0
   14.5988  -10.2036    0.0000 C   0  0
   16.0065  -10.1553    0.0000 C   0  0
   15.2996  -10.7009    0.0000 C   0  0
   12.4587   -7.3014    0.0000 C   0  0  1  0  0  0
   11.7374   -7.7117    0.0000 C   0  0
   12.4622   -6.4732    0.0000 C   0  0
   11.0228   -7.2945    0.0000 C   0  0
   11.7443   -6.0552    0.0000 O   0  0
   11.0263   -6.4663    0.0000 C   0  0
   10.3125   -7.7083    0.0000 C   0  0
   10.3125   -6.0517    0.0000 C   0  0
    9.5945   -7.2945    0.0000 C   0  0
    9.5945   -6.4663    0.0000 C   0  0
    8.8732   -6.0517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
  8 13  1  0
 14  9  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
  7  9  1  0
  8 11  1  0
 18 19  1  0
 22 23  1  0
M  END
> <Source_Id>
C10515

> <Synonyms>
(-)-Phaseollinisoflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Phaseollinisoflavan

> <Canonical_Smiles>
CC1(C)Oc2ccc([C@@H]3COc4cc(O)ccc4C3)c(O)c2C=C1

> <MMDid>
7505

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    0.3241    0.3276    0.0000 C   0  0  1  0  0  0
   -0.3897   -0.0759    0.0000 C   0  0  1  0  0  0
    0.9310   -0.2207    0.0000 C   0  0
    0.3276    1.1448    0.0000 C   0  0
    1.0552    0.8621    0.0000 O   0  0
   -1.0897    0.3345    0.0000 C   0  0
   -0.2241   -0.8828    0.0000 O   0  0
    0.5897   -0.9655    0.0000 C   0  0
    1.7483   -0.1448    0.0000 C   0  0
   -0.3793    1.5586    0.0000 O   0  0
   -1.0862    1.1517    0.0000 C   0  0
   -1.7931   -0.0724    0.0000 C   0  0
    1.0655   -1.6379    0.0000 C   0  0
    2.2241   -0.8172    0.0000 C   0  0
   -1.7931    1.5586    0.0000 C   0  0
   -2.5035    0.3345    0.0000 C   0  0
    1.8828   -1.5655    0.0000 C   0  0
    3.0448   -0.9138    0.0000 O   0  0
   -2.5035    1.1517    0.0000 C   0  0
    2.4862   -2.1241    0.0000 O   0  0
    3.2034   -1.7207    0.0000 C   0  0
   -3.2069    1.5621    0.0000 O   0  0
   -3.9138    1.1517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 22 23  1  0
  7  8  1  0
 10 11  1  0
 14 17  1  0
 16 19  1  0
 20 21  1  0
M  END
> <Source_Id>
C10516

> <Synonyms>
Pisatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pisatin

> <Canonical_Smiles>
COc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1

> <MMDid>
7506

> <Molecular_Formula>
C17H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.07904

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -0.5276    0.1310    0.0000 C   0  0  2  0  0  0
   -1.2448    0.5483    0.0000 O   0  0
   -0.5276   -0.7000    0.0000 C   0  0  1  0  0  0
    0.1897    0.5483    0.0000 O   0  0
   -1.9655    0.1310    0.0000 C   0  0  1  0  0  0
   -1.2448   -1.1103    0.0000 C   0  0  2  0  0  0
    0.1897   -1.1103    0.0000 O   0  0
    0.9586    0.8793    0.0000 C   0  0
   -1.9655   -0.7000    0.0000 C   0  0  2  0  0  0
   -2.6793    0.5483    0.0000 C   0  0
   -1.2448   -1.9414    0.0000 O   0  0
    1.6724    0.4690    0.0000 C   0  0
    1.0069    1.7035    0.0000 C   0  0
   -2.6793   -1.1103    0.0000 O   0  0
   -2.6862    1.3793    0.0000 O   0  0
    1.6690   -0.3586    0.0000 O   0  0
    0.2897    2.1172    0.0000 O   0  0
    2.4931   -0.3586    0.0000 P   0  0
    2.4897    0.4690    0.0000 O   0  0
    3.3172   -0.3586    0.0000 O   0  0
    2.4897   -1.1828    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  6  9  1  0
M  END
> <Source_Id>
C10517

> <Synonyms>
2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate

> <Canonical_Smiles>
OCC(COP(=O)(O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
7507

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
    0.5483   -0.0931    0.0000 C   0  0
   -0.1690    0.3276    0.0000 C   0  0
    1.2621    0.3241    0.0000 C   0  0
    0.5379   -0.9207    0.0000 C   0  0
   -0.8897   -0.0862    0.0000 C   0  0
   -0.1655    1.1586    0.0000 C   0  0
    1.9793   -0.0966    0.0000 C   0  0
    1.2655    1.1517    0.0000 C   0  0
    1.2552   -1.3345    0.0000 C   0  0
   -0.1828   -1.3276    0.0000 C   0  0
   -1.6069    0.3345    0.0000 C   0  0
   -0.8966   -0.9103    0.0000 O   0  0
   -0.8828    1.5724    0.0000 O   0  0
    1.9759   -0.9276    0.0000 C   0  0
    2.6966    0.3172    0.0000 O   0  0
    1.9862    1.5621    0.0000 C   0  0
    1.2517   -2.1655    0.0000 O   0  0
   -0.1862   -2.1552    0.0000 C   0  0
   -1.6035    1.1621    0.0000 C   0  0
   -2.3207   -0.0828    0.0000 C   0  0
    2.6897   -1.3414    0.0000 N   0  0
    3.4138   -0.1034    0.0000 C   0  0
    1.9862    2.3931    0.0000 C   0  0
   -0.9103   -2.5690    0.0000 C   0  0
   -2.3207    1.5759    0.0000 C   0  0
   -3.0345    0.3345    0.0000 C   0  0
   -2.3172   -0.9103    0.0000 O   0  0
    2.7034    2.8069    0.0000 C   0  0
    1.2690    2.8103    0.0000 C   0  0
   -0.9138   -3.3966    0.0000 C   0  0
   -1.6241   -2.1483    0.0000 C   0  0
   -3.0345    1.1621    0.0000 C   0  0
   -3.7552    1.5759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
 18 24  2  0
 19 25  1  0
 20 26  2  0
 20 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  1  0
 24 31  1  0
 25 32  2  0
 32 33  1  0
  9 14  2  0
 13 19  1  0
 26 32  1  0
M  END
> <Source_Id>
C10518

> <Synonyms>
Piscerythramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piscerythramine

> <Canonical_Smiles>
COc1c(N)c(O)c(CC=C(C)C)c(C2=COc3cc(O)cc(O)c3C2=O)c1CC=C(C)C

> <MMDid>
7508

> <Molecular_Formula>
C26H29NO6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.199489

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    0.1414    0.7483    0.0000 C   0  0
   -0.5690    1.1586    0.0000 C   0  0
    0.1379   -0.0759    0.0000 C   0  0
    0.8586    1.1586    0.0000 O   0  0
   -1.2862    0.7483    0.0000 C   0  0
   -0.5655    1.9828    0.0000 C   0  0
   -0.5724   -0.4897    0.0000 C   0  0
    0.8517   -0.4931    0.0000 C   0  0
    1.5690    0.7414    0.0000 C   0  0
   -1.2862   -0.0759    0.0000 C   0  0
   -2.0000    1.1655    0.0000 O   0  0
   -1.2759    2.4000    0.0000 C   0  0
   -0.5690   -1.3138    0.0000 O   0  0
    1.5655   -0.0828    0.0000 C   0  0
    0.8483   -1.3172    0.0000 O   0  0
   -2.0000   -0.4897    0.0000 C   0  0
   -1.9966    1.9931    0.0000 C   0  0
    2.2793   -0.4966    0.0000 C   0  0
   -2.7172   -0.0759    0.0000 C   0  0
   -2.7069    2.4103    0.0000 C   0  0
   -2.7448    1.5793    0.0000 C   0  0
    2.2724   -1.3207    0.0000 C   0  0
    2.9897   -0.0897    0.0000 C   0  0
   -3.4310   -0.4897    0.0000 C   0  0
    2.9828   -1.7379    0.0000 C   0  0
    3.7034   -0.5034    0.0000 C   0  0
   -4.1448   -0.0793    0.0000 C   0  0
   -3.4310   -1.3138    0.0000 C   0  0
    3.7000   -1.3276    0.0000 C   0  0
    2.9793   -2.5621    0.0000 O   0  0
    4.4138   -1.7448    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  2  0
 22 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
 29 31  1  0
  7 10  2  0
  9 14  2  0
 12 17  1  0
 26 29  1  0
M  END
> <Source_Id>
C10519

> <Synonyms>
Pomiferin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pomiferin

> <Canonical_Smiles>
CC(=CCc1c(O)c2C(=O)C(=COc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C

> <MMDid>
7509

> <Molecular_Formula>
C25H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.15729

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.2345    1.1759    0.0000 C   0  0
   -1.2414    0.3483    0.0000 C   0  0
   -0.5172    1.5862    0.0000 O   0  0
   -1.9517    1.5897    0.0000 C   0  0
   -0.5241   -0.0724    0.0000 C   0  0
   -1.9517   -0.0690    0.0000 C   0  0
    0.2000    1.1690    0.0000 C   0  0
   -2.6690    1.1759    0.0000 C   0  0
    0.1966    0.3414    0.0000 C   0  0
   -0.5276   -0.9034    0.0000 O   0  0
   -2.6690    0.3483    0.0000 C   0  0
   -1.9517   -0.9000    0.0000 O   0  0
   -3.3862    1.5897    0.0000 O   0  0
    0.9138   -0.0793    0.0000 C   0  0
    0.9069   -0.9069    0.0000 C   0  0
    1.6310    0.3345    0.0000 C   0  0
    1.6241   -1.3241    0.0000 C   0  0
    2.3483   -0.0828    0.0000 C   0  0
    2.3448   -0.9138    0.0000 C   0  0
    1.6207   -2.1517    0.0000 O   0  0
    3.0552   -1.3276    0.0000 O   0  0
    3.7759   -0.9207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
  7  9  2  0
  8 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C10520
CPD-3622

> <Synonyms>
Pratensein
pratensein

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pratensein

> <Canonical_Smiles>
COc1ccc(cc1O)C2=COc3cc(O)cc(O)c3C2=O

> <MMDid>
7510

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -0.7828    0.9724    0.0000 C   0  0
   -0.7862    0.1414    0.0000 C   0  0
   -1.5000    1.3897    0.0000 C   0  0
   -0.0621    1.3862    0.0000 O   0  0
   -0.0690   -0.2724    0.0000 C   0  0
   -1.5000   -0.2690    0.0000 C   0  0
   -2.2207    0.9724    0.0000 C   0  0
    0.6552    0.9655    0.0000 C   0  0
    0.6517    0.1345    0.0000 C   0  0
   -0.0724   -1.1035    0.0000 O   0  0
   -2.2207    0.1414    0.0000 C   0  0
   -1.4966   -1.1000    0.0000 O   0  0
   -2.9345    1.3897    0.0000 O   0  0
    1.3690   -0.2793    0.0000 C   0  0
   -3.6517    0.9724    0.0000 C   0  0
    1.3586   -1.1069    0.0000 C   0  0
    2.0828    0.1310    0.0000 C   0  0
    2.0759   -1.5276    0.0000 C   0  0
    2.7966   -0.2862    0.0000 C   0  0
    2.7931   -1.1138    0.0000 C   0  0
    3.5103   -1.5345    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  1  0
  8  9  2  0
 19 20  1  0
M  END
> <Source_Id>
C10521
CPD-3521

> <Synonyms>
Prunetin
prunetin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Prunetin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)cc3

> <MMDid>
7511

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
    0.8690   -0.0517    0.0000 C   0  0
    0.1552    0.3621    0.0000 C   0  0
    0.8621   -0.8759    0.0000 C   0  0
    1.5793    0.3586    0.0000 C   0  0
   -0.5621   -0.0448    0.0000 C   0  0
    0.1586    1.1897    0.0000 C   0  0
    1.5724   -1.2966    0.0000 C   0  0
    2.2931   -0.0586    0.0000 C   0  0
   -1.2724    0.3690    0.0000 C   0  0
   -0.5655   -0.8724    0.0000 O   0  0
   -0.5552    1.6035    0.0000 O   0  0
    2.2897   -0.8828    0.0000 C   0  0
    1.7448   -2.1069    0.0000 O   0  0
   -1.2690    1.1931    0.0000 C   0  0
   -1.9828   -0.0414    0.0000 C   0  0
    2.9035   -1.4379    0.0000 O   0  0
    2.5690   -2.1931    0.0000 C   0  0
   -1.9828    1.6069    0.0000 C   0  0
   -2.6966    0.3690    0.0000 C   0  0
   -2.6966    1.1931    0.0000 C   0  0
   -3.4138    1.6069    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  9 14  2  0
  9 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 18 20  2  0
 20 21  1  0
  8 12  1  0
 11 14  1  0
 16 17  1  0
 19 20  1  0
M  END
> <Source_Id>
C10522
CPD-3628

> <Synonyms>
Pseudobaptigenin
pseudobaptigenin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pseudobaptigenin

> <Canonical_Smiles>
Oc1ccc2C(=O)C(=COc2c1)c3ccc4OCOc4c3

> <MMDid>
7512

> <Molecular_Formula>
C16H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.052825

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.5828   -0.1448    0.0000 C   0  0
    1.3035    0.2655    0.0000 C   0  0
   -0.1241    0.2690    0.0000 C   0  0
    0.7517   -0.9586    0.0000 O   0  0
    1.9172   -0.2931    0.0000 C   0  0
    1.3069    1.0897    0.0000 C   0  0
   -0.1207    1.0966    0.0000 C   0  0
   -0.8345   -0.1414    0.0000 C   0  0
    1.5724   -1.0483    0.0000 C   0  0
    2.7448   -0.2172    0.0000 C   0  0
    0.5966    1.5035    0.0000 O   0  0
    2.0241    1.5000    0.0000 O   0  0
   -0.8345    1.5069    0.0000 C   0  0
   -1.5483    0.2690    0.0000 C   0  0
    2.0517   -1.7241    0.0000 C   0  0
    3.2241   -0.8931    0.0000 C   0  0
   -1.5483    1.0966    0.0000 C   0  0
   -2.2621   -0.1414    0.0000 C   0  0
    2.8759   -1.6483    0.0000 C   0  0
   -2.2621    1.5069    0.0000 O   0  0
   -2.9793    0.2690    0.0000 C   0  0
    3.3552   -2.3207    0.0000 O   0  0
   -3.6931   -0.1414    0.0000 C   0  0
   -4.4069    0.2690    0.0000 C   0  0
   -3.6931   -0.9690    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
  5  9  2  0
  7 11  1  0
 14 17  1  0
 16 19  1  0
M  END
> <Source_Id>
C10523

> <Synonyms>
Psoralidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Psoralidin

> <Canonical_Smiles>
CC(=CCc1cc2c(OC(=O)c3c2oc4cc(O)ccc34)cc1O)C

> <MMDid>
7513

> <Molecular_Formula>
C20H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.099775

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    3.0152  -11.4920    0.0000 C   0  0  1  0  0  0
    2.3044  -11.0662    0.0000 C   0  0  1  0  0  0
    2.3204  -10.2371    0.0000 C   0  0  2  0  0  0
    3.0469   -9.8345    0.0000 C   0  0  1  0  0  0
    3.7574  -10.2649    0.0000 C   0  0  2  0  0  0
    3.7413  -11.0940    0.0000 O   0  0
    1.5823  -11.4651    0.0000 O   0  0
    1.6141   -9.8068    0.0000 O   0  0
    3.0630   -9.0055    0.0000 O   0  0
    4.4840   -9.8623    0.0000 C   0  0
    4.4985   -9.0374    0.0000 O   0  0
    2.9992  -12.3185    0.0000 C   0  0
    3.7165  -12.7323    0.0000 C   0  0
    3.7130  -13.5634    0.0000 C   0  0
    4.4372  -12.3220    0.0000 O   0  0
    2.2786  -12.7323    0.0000 C   0  0
    4.4303  -13.9772    0.0000 C   0  0
    2.9992  -13.9772    0.0000 C   0  0
    5.1544  -12.7392    0.0000 C   0  0
    2.2786  -13.5634    0.0000 C   0  0
    1.5648  -12.3151    0.0000 O   0  0
    5.1510  -13.5703    0.0000 C   0  0
    4.4268  -14.8082    0.0000 O   0  0
    5.8648  -13.9841    0.0000 C   0  0
    5.8579  -14.8116    0.0000 C   0  0
    6.5820  -13.5737    0.0000 C   0  0
    6.5751  -15.2323    0.0000 C   0  0
    7.2958  -13.9910    0.0000 C   0  0
    7.2924  -14.8185    0.0000 C   0  0
    8.0096  -15.2392    0.0000 O   0  0
  4  9  1  6
  5 10  1  1
 10 11  1  0
  1 12  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  3  8  1  1
 13 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 29 30  1  0
 18 20  2  0
 19 22  2  0
 28 29  1  0
M  END
> <Source_Id>
C10524

> <Synonyms>
Puerarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Puerarin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4

> <MMDid>
7514

> <Molecular_Formula>
C21H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.110735

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    0.4069   -0.3586    0.0000 C   0  0
    1.1138   -0.8000    0.0000 C   0  0
   -0.3172   -0.7552    0.0000 C   0  0
    0.4276    0.4621    0.0000 C   0  0
    1.0897   -1.6241    0.0000 C   0  0
    1.8448   -0.4103    0.0000 C   0  0
   -1.0138   -0.3621    0.0000 O   0  0
   -0.3414   -1.5862    0.0000 C   0  0
   -0.2724    0.8931    0.0000 C   0  0
    1.1586    0.8586    0.0000 O   0  0
    1.7897   -2.0655    0.0000 C   0  0
    0.3586   -2.0172    0.0000 O   0  0
    2.5483   -0.8414    0.0000 C   0  0
   -0.9966    0.4966    0.0000 C   0  0
   -1.0690   -1.9793    0.0000 O   0  0
   -0.2552    1.7138    0.0000 C   0  0
    2.5207   -1.6759    0.0000 C   0  0
    3.2793   -0.4517    0.0000 O   0  0
   -1.6931    0.9276    0.0000 C   0  0
   -0.9517    2.1379    0.0000 C   0  0
    3.2172   -2.1069    0.0000 O   0  0
    3.9793   -0.8862    0.0000 C   0  0
   -1.6724    1.7414    0.0000 C   0  0
   -2.4724    0.6931    0.0000 C   0  0
    3.9448   -1.7172    0.0000 C   0  0
   -2.4414    2.0069    0.0000 O   0  0
   -2.9345    1.3621    0.0000 C   0  0  1  0  0  0
   -3.5034    1.9759    0.0000 C   0  0
   -4.2483    1.5724    0.0000 C   0  0
   -3.4724    2.8172    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 11 17  2  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  1  6
 28 29  1  0
 28 30  2  0
  8 12  1  0
  9 14  2  0
 13 17  1  0
 20 23  1  0
 26 27  1  0
M  END
> <Source_Id>
C10525

> <Synonyms>
Rotenonone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rotenonone

> <Canonical_Smiles>
COc1cc2OC(=O)C3=C(C(=O)c4ccc5O[C@H](Cc5c4O3)C(=C)C)c2cc1OC

> <MMDid>
7515

> <Molecular_Formula>
C23H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.105255

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    5.4391   -6.0531    0.0000 C   0  0  1  0  0  0
    6.1564   -6.4669    0.0000 C   0  0
    4.7184   -6.4635    0.0000 C   0  0
    5.4426   -5.2221    0.0000 C   0  0
    6.1495   -7.2980    0.0000 C   0  0
    6.8736   -6.0566    0.0000 C   0  0
    4.0012   -6.0462    0.0000 C   0  0
    4.7253   -4.8048    0.0000 O   0  0
    6.8667   -7.7152    0.0000 C   0  0
    5.4288   -7.7083    0.0000 O   0  0
    7.5908   -6.4738    0.0000 C   0  0
    4.0046   -5.2186    0.0000 C   0  0
    3.2908   -6.4600    0.0000 C   0  0
    7.5874   -7.3014    0.0000 C   0  0
    3.2908   -4.8014    0.0000 C   0  0
    2.5736   -6.0462    0.0000 C   0  0
    8.2977   -7.7221    0.0000 O   0  0
    2.5736   -5.2186    0.0000 C   0  0
    9.0184   -7.3083    0.0000 C   0  0
    1.8564   -4.8014    0.0000 O   0  0
    5.4208   -8.5333    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  9 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  8 12  1  0
 11 14  1  0
 16 18  1  0
 10 21  1  0
M  END
> <Source_Id>
C10526

> <Synonyms>
(-)-Sativan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Sativan

> <Canonical_Smiles>
COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(OC)c1

> <MMDid>
7516

> <Molecular_Formula>
C17H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.12051

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.2276    0.0931    0.0000 C   0  0
    0.9448   -0.3207    0.0000 C   0  0
   -0.4897   -0.3172    0.0000 C   0  0
    0.2310    0.9241    0.0000 C   0  0
    1.6621    0.0897    0.0000 C   0  0
    0.9379   -1.1517    0.0000 C   0  0
   -1.2069    0.1000    0.0000 C   0  0
   -0.4931   -1.1448    0.0000 O   0  0
   -0.4828    1.3414    0.0000 O   0  0
    2.3793   -0.3276    0.0000 C   0  0
    1.6552   -1.5690    0.0000 C   0  0
   -1.2000    0.9276    0.0000 C   0  0
   -1.9172   -0.3138    0.0000 C   0  0
    2.3759   -1.1552    0.0000 C   0  0
    3.0966    0.0828    0.0000 O   0  0
   -1.9172    1.3448    0.0000 C   0  0
   -2.6379    0.1000    0.0000 C   0  0
    3.0897   -1.5759    0.0000 O   0  0
    3.8138   -0.3345    0.0000 C   0  0
   -2.6379    0.9276    0.0000 C   0  0
   -3.3552    1.3448    0.0000 O   0  0
   -4.0759    0.9310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
  9 12  1  0
 11 14  2  0
 17 20  1  0
M  END
> <Source_Id>
C10527

> <Synonyms>
Sayanedine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sayanedine

> <Canonical_Smiles>
COc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(OC)c3

> <MMDid>
7517

> <Molecular_Formula>
C17H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.084125

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   19.9958  -19.8100    0.0000 C   0  0
   19.9958  -18.3922    0.0000 C   0  0
   21.2036  -20.5102    0.0000 N   0  0
   18.7705  -20.5278    0.0000 C   0  0
   18.7705  -17.6978    0.0000 C   0  0
   21.1976  -17.6921    0.0000 C   0  0
   22.4171  -19.8100    0.0000 C   0  0
   17.5568  -19.8100    0.0000 C   0  0
   17.5568  -18.3922    0.0000 C   0  0
   22.4171  -18.3922    0.0000 O   0  0
   21.1919  -16.2976    0.0000 O   0  0
   23.6308  -20.5045    0.0000 C   0  0
   24.8327  -19.8043    0.0000 C   0  0  1  0  0  0
   23.6132  -21.8932    0.0000 O   0  0
   26.0405  -20.4985    0.0000 C   0  0  1  0  0  0
   24.8270  -18.4039    0.0000 O   0  0
   27.2483  -19.7926    0.0000 C   0  0
   26.0465  -21.8932    0.0000 O   0  0
   28.4621  -20.4811    0.0000 O   0  0
   29.6639  -19.7867    0.0000 P   0  0
   30.1949  -21.0529    0.0000 O   0  0
   29.1446  -18.5264    0.0000 O   0  0
   31.0059  -19.2266    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 11  2  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 15 17  1  0
 15 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  8  9  1  0
M  END
> <Source_Id>
C10528

> <Synonyms>
1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)\C(=C\Nc1ccccc1C(=O)O)\O

> <MMDid>
7518

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
    0.0759    0.8759    0.0000 C   0  0
   -0.6483    0.4655    0.0000 C   0  0
    0.6897    0.3172    0.0000 C   0  0
    0.0793    1.7000    0.0000 C   0  0
   -1.3552    0.8793    0.0000 C   0  0
   -0.4793   -0.3483    0.0000 O   0  0
    0.3414   -0.4379    0.0000 C   0  0
    1.5138    0.3931    0.0000 C   0  0
   -0.6345    2.1138    0.0000 O   0  0
    0.7931    2.1103    0.0000 O   0  0
   -1.3517    1.7069    0.0000 C   0  0
   -2.0621    0.4690    0.0000 C   0  0
    0.8276   -1.1138    0.0000 C   0  0
    1.9931   -0.2828    0.0000 C   0  0
   -2.0621    2.1172    0.0000 C   0  0
   -2.7793    0.8793    0.0000 C   0  0
    1.6483   -1.0379    0.0000 C   0  0
    0.4828   -1.8621    0.0000 C   0  0
   -2.7793    1.7069    0.0000 C   0  0
    2.1241   -1.7103    0.0000 O   0  0
    0.9586   -2.5379    0.0000 C   0  0
   -3.4931    2.1172    0.0000 O   0  0
    1.7793   -2.4621    0.0000 C   0  0
    2.5655   -2.8000    0.0000 C   0  0
    1.7724   -3.2586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
  8 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
  6  7  1  0
  9 11  1  0
 14 17  1  0
 16 19  1  0
 21 23  1  0
M  END
> <Source_Id>
C10529

> <Synonyms>
Sojagol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sojagol

> <Canonical_Smiles>
CC1(C)CCc2c(O1)ccc3c4C(=O)Oc5cc(O)ccc5c4oc23

> <MMDid>
7519

> <Molecular_Formula>
C20H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.099775

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    0.6931    0.5172    0.0000 C   0  0
   -0.0207    0.9310    0.0000 C   0  0
    0.6828   -0.3069    0.0000 C   0  0
    1.4034    0.9276    0.0000 C   0  0
   -0.7379    0.5241    0.0000 C   0  0
   -0.0172    1.7586    0.0000 C   0  0
    1.3966   -0.7241    0.0000 C   0  0
   -0.0345   -0.7138    0.0000 O   0  0
    2.1172    0.5103    0.0000 C   0  0
   -1.4517    0.9379    0.0000 C   0  0
   -0.7414   -0.3034    0.0000 O   0  0
   -0.7310    2.1724    0.0000 O   0  0
    2.1138   -0.3138    0.0000 C   0  0
    1.3931   -1.5483    0.0000 C   0  0
   -0.0379   -1.5379    0.0000 C   0  0
   -1.4483    1.7621    0.0000 C   0  0
   -2.1586    0.5276    0.0000 C   0  0
    2.8241   -0.7276    0.0000 O   0  0
    2.1069   -1.9621    0.0000 C   0  0
   -2.1586    2.1759    0.0000 C   0  0
   -2.8759    0.9379    0.0000 C   0  0
   -2.1552   -0.3000    0.0000 O   0  0
    2.1034   -2.7897    0.0000 C   0  0
   -2.8759    1.7621    0.0000 C   0  0
    2.8138   -3.2034    0.0000 C   0  0
    1.3862   -3.1966    0.0000 C   0  0
   -3.5897    2.1759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 10 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  2  0
 20 24  2  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
  9 13  1  0
 12 16  1  0
 21 24  1  0
M  END
> <Source_Id>
C10530

> <Synonyms>
Sophoraisoflavanone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sophoraisoflavanone A

> <Canonical_Smiles>
COc1c(CC=C(C)C)c(O)ccc1C2COc3cc(O)cc(O)c3C2=O

> <MMDid>
7520

> <Molecular_Formula>
C21H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.14164

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    0.2724   -0.1655    0.0000 C   0  0  2  0  0  0
    0.9828    0.2414    0.0000 C   0  0  2  0  0  0
   -0.4276    0.2483    0.0000 C   0  0
    0.4379   -0.9690    0.0000 O   0  0
    1.5931   -0.3103    0.0000 C   0  0
    0.9862    1.0586    0.0000 C   0  0
   -0.4241    1.0655    0.0000 C   0  0
   -1.1310   -0.1586    0.0000 C   0  0
    1.2517   -1.0586    0.0000 C   0  0
    2.4103   -0.2345    0.0000 C   0  0
    0.2828    1.4690    0.0000 O   0  0
   -1.1310    1.4724    0.0000 C   0  0
   -1.8414    0.2483    0.0000 C   0  0
    1.7276   -1.7276    0.0000 C   0  0
    2.8862   -0.9034    0.0000 C   0  0
   -1.8414    1.0655    0.0000 C   0  0
   -2.5448   -0.1621    0.0000 O   0  0
    2.5448   -1.6483    0.0000 C   0  0
   -2.5448    1.4724    0.0000 O   0  0
   -3.2517    0.2483    0.0000 C   0  0
    3.0138   -2.3172    0.0000 O   0  0
   -3.2517    1.0655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 18  1  0
M  END
> <Source_Id>
C10531

> <Synonyms>
(-)-Sparticarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Sparticarpin

> <Canonical_Smiles>
COc1cc2OC[C@@H]3[C@@H](Oc4cc(O)ccc34)c2cc1OC

> <MMDid>
7521

> <Molecular_Formula>
C17H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.099775

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    0.3793   -0.4966    0.0000 C   0  0  1  0  0  0
    1.0828   -0.9069    0.0000 C   0  0
   -0.3207   -0.9000    0.0000 C   0  0  2  0  0  0
    0.3828    0.3207    0.0000 C   0  0
    1.0759   -1.7138    0.0000 C   0  0
    1.7862   -0.5034    0.0000 C   0  0
   -1.0276   -0.4931    0.0000 O   0  0
   -0.3276   -1.7103    0.0000 C   0  0
   -0.3207    0.7310    0.0000 C   0  0
    1.0966    0.7276    0.0000 O   0  0
    1.7724   -2.1241    0.0000 C   0  0
    0.3759   -2.1172    0.0000 O   0  0
    2.4793   -0.9172    0.0000 C   0  0
   -1.0241    0.3207    0.0000 C   0  0
   -0.3207    1.5483    0.0000 C   0  0
    2.4759   -1.7241    0.0000 C   0  0
    3.1931   -0.5103    0.0000 O   0  0
   -1.7310    0.7310    0.0000 C   0  0
   -1.0241    1.9552    0.0000 C   0  0
    0.3862    1.9552    0.0000 O   0  0
    3.1828   -2.1379    0.0000 O   0  0
    3.8966   -0.9207    0.0000 C   0  0
   -1.7276    1.5448    0.0000 C   0  0
   -2.5103    0.4793    0.0000 C   0  0
    3.8931   -1.7345    0.0000 C   0  0
   -2.5035    1.7966    0.0000 O   0  0
   -2.9828    1.1448    0.0000 C   0  0  1  0  0  0
   -3.6276    1.7069    0.0000 C   0  0
   -4.3897    1.4172    0.0000 C   0  0
   -3.6276    2.5345    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  1  6
 28 29  1  0
 28 30  2  0
  8 12  1  0
  9 14  2  0
 13 16  1  0
 19 23  1  0
 26 27  1  0
M  END
> <Source_Id>
C10532

> <Synonyms>
Sumatrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sumatrol

> <Canonical_Smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5cc(O)c4C(=O)[C@H]3c2cc1OC)C(=C)C

> <MMDid>
7522

> <Molecular_Formula>
C23H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.136555

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    0.8552    0.2034    0.0000 C   0  0
    0.8517   -0.6172    0.0000 C   0  0
    0.1483    0.6103    0.0000 C   0  0
    1.5655    0.6069    0.0000 O   0  0
    1.5586   -1.0345    0.0000 C   0  0
    0.1483   -1.0310    0.0000 C   0  0
   -0.5655    0.2034    0.0000 C   0  0
    2.2759    0.1966    0.0000 C   0  0
    2.2724   -0.6241    0.0000 C   0  0
    1.5552   -1.8552    0.0000 O   0  0
   -0.5655   -0.6172    0.0000 C   0  0
    0.1483   -1.8517    0.0000 O   0  0
   -1.3069    0.6931    0.0000 O   0  0
    2.9793   -1.0414    0.0000 C   0  0
   -1.2793   -1.0310    0.0000 O   0  0
   -2.1414    1.1483    0.0000 C   0  0  2  0  0  0
    3.6897   -0.6310    0.0000 C   0  0
    2.9724   -1.8586    0.0000 C   0  0
   -1.2793   -1.8517    0.0000 C   0  0
   -2.1552    1.9655    0.0000 O   0  0
   -2.8483    0.7241    0.0000 C   0  0  1  0  0  0
    4.4000   -1.0414    0.0000 C   0  0
    3.6828   -2.2724    0.0000 C   0  0
   -2.8759    2.3621    0.0000 C   0  0  1  0  0  0
   -3.5621    1.1207    0.0000 C   0  0  2  0  0  0
   -2.8310   -0.0966    0.0000 O   0  0
    4.3966   -1.8655    0.0000 C   0  0
   -3.5793    1.9414    0.0000 C   0  0  2  0  0  0
   -2.8931    3.1828    0.0000 C   0  0
   -4.2655    0.6931    0.0000 O   0  0
    5.1069   -2.2759    0.0000 O   0  0
   -4.2966    2.3379    0.0000 O   0  0
   -2.1862    3.6103    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 16 13  1  1
 14 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 20 24  1  0
 21 25  1  0
 21 26  1  6
 22 27  1  0
 24 28  1  0
 24 29  1  1
 25 30  1  1
 27 31  1  0
 28 32  1  6
 29 33  1  0
  7 11  1  0
  8  9  2  0
 23 27  2  0
 25 28  1  0
M  END
> <Source_Id>
C10533

> <Synonyms>
Tectoridin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tectoridin

> <Canonical_Smiles>
COc1c(O)c2C(=O)C(=COc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4

> <MMDid>
7523

> <Molecular_Formula>
C22H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.116215

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -0.6517    0.1931    0.0000 C   0  0
   -0.6483    1.0207    0.0000 C   0  0
    0.0655   -0.2241    0.0000 C   0  0
   -1.3655   -0.2207    0.0000 C   0  0
   -1.3655    1.4379    0.0000 C   0  0
    0.0724    1.4345    0.0000 O   0  0
    0.7828    0.1862    0.0000 C   0  0
    0.0586   -1.0517    0.0000 O   0  0
   -2.0862    0.1931    0.0000 C   0  0
   -1.3655   -1.0483    0.0000 O   0  0
   -2.0828    1.0241    0.0000 C   0  0
    0.7862    1.0138    0.0000 C   0  0
    1.5000   -0.2310    0.0000 C   0  0
   -2.8000   -0.2207    0.0000 O   0  0
   -2.7966    1.4379    0.0000 O   0  0
    1.4931   -1.0586    0.0000 C   0  0
    2.2138    0.1793    0.0000 C   0  0
   -3.5138    0.1931    0.0000 C   0  0
    2.2069   -1.4759    0.0000 C   0  0
    2.9310   -0.2345    0.0000 C   0  0
    2.9276   -1.0621    0.0000 C   0  0
    3.6414   -1.4759    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
  7 12  2  0
  9 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C10534

> <Synonyms>
Tectorigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tectorigenin

> <Canonical_Smiles>
COc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3

> <MMDid>
7524

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    0.3379   -0.3862    0.0000 C   0  0  1  0  0  0
    1.0379   -0.7931    0.0000 C   0  0
   -0.3759   -0.7862    0.0000 C   0  0  2  0  0  0
    0.3379    0.4345    0.0000 C   0  0
    1.1207    0.1345    0.0000 O   0  0
    1.0345   -1.6069    0.0000 C   0  0
    1.7448   -0.3966    0.0000 C   0  0
   -1.0862   -0.3793    0.0000 O   0  0
   -0.3793   -1.6000    0.0000 C   0  0
   -0.3724    0.8483    0.0000 C   0  0
    1.0517    0.8448    0.0000 O   0  0
    1.7345   -2.0207    0.0000 C   0  0
    0.3276   -2.0138    0.0000 O   0  0
    2.4448   -0.8034    0.0000 C   0  0
   -1.0828    0.4379    0.0000 C   0  0
   -0.3724    1.6690    0.0000 C   0  0
    2.4379   -1.6172    0.0000 C   0  0
    3.1586   -0.4000    0.0000 O   0  0
   -1.7931    0.8483    0.0000 C   0  0
   -1.0793    2.0759    0.0000 C   0  0
    3.1448   -2.0345    0.0000 O   0  0
    3.8655   -0.8138    0.0000 C   0  0
   -1.7931    1.6690    0.0000 C   0  0
   -2.5035    0.4345    0.0000 C   0  0
    3.8586   -1.6276    0.0000 C   0  0
   -2.5035    2.0759    0.0000 O   0  0
   -3.2138    0.8483    0.0000 C   0  0
   -3.2138    1.6690    0.0000 C   0  0
   -3.9276    2.0828    0.0000 C   0  0
   -3.9103    1.1897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
 10 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
  9 13  1  0
 10 15  2  0
 14 17  1  0
 20 23  1  0
 27 28  1  0
M  END
> <Source_Id>
C10535

> <Synonyms>
Tephrosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tephrosin

> <Canonical_Smiles>
COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@@]3(O)c2cc1OC

> <MMDid>
7525

> <Molecular_Formula>
C23H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.136555

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   -1.0931    0.2034    0.0000 C   0  0
   -1.0897    1.0310    0.0000 C   0  0
   -0.3759   -0.2138    0.0000 C   0  0
   -1.8069   -0.2103    0.0000 C   0  0
   -1.8069    1.4483    0.0000 C   0  0
   -0.3690    1.4448    0.0000 O   0  0
    0.3448    0.1966    0.0000 C   0  0
   -0.3793   -1.0414    0.0000 O   0  0
   -2.5241    0.2034    0.0000 C   0  0
   -2.5241    1.0310    0.0000 C   0  0
    0.3483    1.0241    0.0000 C   0  0
    1.0586   -0.2207    0.0000 C   0  0
   -3.2414   -0.2103    0.0000 O   0  0
   -3.2414    1.4483    0.0000 O   0  0
    1.0517   -1.0483    0.0000 C   0  0
    1.7759    0.1897    0.0000 C   0  0
    1.7690   -1.4690    0.0000 C   0  0
    2.4931   -0.2241    0.0000 C   0  0
    2.4897   -1.0552    0.0000 C   0  0
    3.2034   -1.4724    0.0000 O   0  0
    3.9241   -1.0586    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
  7 11  2  0
  9 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C10536

> <Synonyms>
Texasin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Texasin

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O)c(O)cc3C2=O

> <MMDid>
7526

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
    0.3621   -0.4448    0.0000 C   0  0  1  0  0  0
    1.0621   -0.8586    0.0000 C   0  0
   -0.3517   -0.8448    0.0000 C   0  0  2  0  0  0
    0.3690    0.3724    0.0000 C   0  0
    1.0483   -1.6690    0.0000 C   0  0
    1.7655   -0.4655    0.0000 C   0  0
   -1.0586   -0.4310    0.0000 O   0  0
   -0.3586   -1.6586    0.0000 C   0  0
   -0.3379    0.7897    0.0000 C   0  0
    1.0828    0.7759    0.0000 O   0  0
    1.7414   -2.0828    0.0000 C   0  0
    0.3448   -2.0724    0.0000 O   0  0
    2.4621   -0.8793    0.0000 C   0  0
   -1.0517    0.3862    0.0000 C   0  0
   -0.3345    1.6103    0.0000 C   0  0
    2.4483   -1.6862    0.0000 C   0  0
    3.1759   -0.4793    0.0000 O   0  0
   -1.7586    0.7966    0.0000 C   0  0
   -1.0448    2.0207    0.0000 C   0  0
    0.3793    2.0138    0.0000 O   0  0
    3.1517   -2.1103    0.0000 O   0  0
    3.8828   -0.9000    0.0000 C   0  0
   -1.7552    1.6172    0.0000 C   0  0
   -2.4655    0.3828    0.0000 C   0  0
    3.8690   -1.7069    0.0000 C   0  0
   -2.4655    2.0241    0.0000 O   0  0
   -3.1759    0.7966    0.0000 C   0  0
   -3.1759    1.6172    0.0000 C   0  0
   -3.8862    2.0241    0.0000 C   0  0
   -3.9207    1.0759    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  9 15  1  0
 11 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 21 25  1  0
 23 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
  8 12  1  0
  9 14  2  0
 13 16  1  0
 19 23  1  0
 27 28  1  0
M  END
> <Source_Id>
C10537

> <Synonyms>
Toxicarol
 alpha-Toxicarol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Toxicarol

> <Canonical_Smiles>
COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)[C@H]3c2cc1OC

> <MMDid>
7527

> <Molecular_Formula>
C23H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.136555

$$$$

  SciTegic01210910582D

 32 37  0  0  1  0            999 V2000
    1.2724   -0.2241    0.0000 C   0  0  2  0  0  0
    1.9862    0.1862    0.0000 C   0  0  2  0  0  0
    0.5724    0.1897    0.0000 C   0  0
    1.4379   -1.0276    0.0000 O   0  0
    2.5931   -0.3690    0.0000 C   0  0
    1.9897    1.0035    0.0000 C   0  0
    0.5759    1.0103    0.0000 C   0  0
   -0.1276   -0.2207    0.0000 C   0  0
    2.2517   -1.1138    0.0000 C   0  0
    3.4103   -0.2897    0.0000 C   0  0
    1.2828    1.4138    0.0000 O   0  0
   -0.1276    1.4172    0.0000 C   0  0
   -0.8379    0.1931    0.0000 C   0  0
    2.7276   -1.7862    0.0000 C   0  0
    3.8862   -0.9621    0.0000 C   0  0
   -0.8379    1.0103    0.0000 C   0  0
    3.5448   -1.7103    0.0000 C   0  0
    4.7034   -1.0552    0.0000 O   0  0
   -1.6207    1.5379    0.0000 O   0  0
    4.1483   -2.2724    0.0000 O   0  0
    4.8690   -1.8690    0.0000 C   0  0
   -2.4000    1.0414    0.0000 C   0  0  2  0  0  0
   -3.1034    1.4517    0.0000 O   0  0
   -2.4000    0.2276    0.0000 C   0  0  1  0  0  0
   -3.8103    1.0414    0.0000 C   0  0  1  0  0  0
   -3.1034   -0.1828    0.0000 C   0  0  2  0  0  0
   -1.6897   -0.1828    0.0000 O   0  0
   -3.8103    0.2276    0.0000 C   0  0  2  0  0  0
   -4.5207    1.4517    0.0000 C   0  0
   -3.1034   -1.0000    0.0000 O   0  0
   -4.5207   -0.1828    0.0000 O   0  0
   -5.2276    1.0448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 22 19  1  1
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 25 29  1  1
 26 30  1  1
 28 31  1  6
 29 32  1  0
  5  9  2  0
  7 11  1  0
 13 16  1  0
 15 17  1  0
 20 21  1  0
 26 28  1  0
M  END
> <Source_Id>
C10538

> <Synonyms>
Trifolirhizin
 (-)-Maackiain 3-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trifolirhizin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7528

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   -0.2414   -0.0931    0.0000 C   0  0  1  0  0  0
    0.4793    0.3172    0.0000 C   0  0  1  0  0  0
   -0.9517    0.3241    0.0000 C   0  0
   -0.0759   -0.9069    0.0000 O   0  0
    1.0931   -0.2414    0.0000 C   0  0
    0.4828    1.1414    0.0000 C   0  0
    1.1345    0.8138    0.0000 O   0  0
   -0.9483    1.1483    0.0000 C   0  0
   -1.6586   -0.0897    0.0000 C   0  0
    0.7448   -0.9966    0.0000 C   0  0
    1.9172   -0.1655    0.0000 C   0  0
   -0.2310    1.5586    0.0000 O   0  0
   -1.6586    1.5621    0.0000 C   0  0
   -2.3759    0.3241    0.0000 C   0  0
    1.2276   -1.6724    0.0000 C   0  0
    2.3966   -0.8414    0.0000 C   0  0
   -2.3759    1.1483    0.0000 C   0  0
    2.0517   -1.5931    0.0000 C   0  0
   -3.0897    1.5621    0.0000 O   0  0
    2.5276   -2.2690    0.0000 O   0  0
   -3.8034    1.1483    0.0000 C   0  0
    3.3517   -2.1897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  5 10  2  0
  8 12  1  0
 14 17  1  0
 16 18  1  0
M  END
> <Source_Id>
C10539

> <Synonyms>
(-)-Variabilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Variabilin

> <Canonical_Smiles>
COc1ccc2[C@H]3Oc4cc(OC)ccc4[C@@]3(O)COc2c1

> <MMDid>
7529

> <Molecular_Formula>
C17H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.099775

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   13.4121   -8.0020    0.0000 C   0  0
   12.6948   -7.5848    0.0000 C   0  0  2  0  0  0
   13.4052   -8.8296    0.0000 C   0  0
   14.1293   -7.5917    0.0000 C   0  0
   11.9741   -7.9951    0.0000 C   0  0
   12.6983   -6.7572    0.0000 C   0  0
   14.1224   -9.2503    0.0000 C   0  0
   12.6845   -9.2400    0.0000 O   0  0
   14.8466   -8.0055    0.0000 C   0  0
   11.2569   -7.5779    0.0000 C   0  0
   11.9810   -6.3365    0.0000 O   0  0
   14.8431   -8.8365    0.0000 C   0  0
   11.2603   -6.7503    0.0000 C   0  0
   10.5465   -7.9917    0.0000 C   0  0
   15.5535   -9.2538    0.0000 O   0  0
   10.5465   -6.3331    0.0000 C   0  0
    9.8293   -7.5779    0.0000 C   0  0
   16.2741   -8.8400    0.0000 C   0  0
    9.8293   -6.7503    0.0000 C   0  0
    9.1121   -6.3331    0.0000 O   0  0
  2  1  1  6
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 19 20  1  0
  9 12  1  0
 11 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10540

> <Synonyms>
Vestitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vestitol

> <Canonical_Smiles>
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1

> <MMDid>
7530

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   -0.1690   -0.1483    0.0000 C   0  0
    0.5552    0.2621    0.0000 C   0  0
   -0.8759    0.2690    0.0000 C   0  0
    0.0000   -0.9586    0.0000 O   0  0
    1.1655   -0.2966    0.0000 C   0  0
    0.5586    1.0897    0.0000 C   0  0
   -0.8724    1.0931    0.0000 C   0  0
   -1.5828   -0.1414    0.0000 C   0  0
    0.8207   -1.0483    0.0000 C   0  0
    1.9931   -0.2172    0.0000 C   0  0
   -0.1552    1.5035    0.0000 O   0  0
    1.2724    1.4966    0.0000 O   0  0
   -1.5828    1.5069    0.0000 C   0  0
   -2.3000    0.2690    0.0000 C   0  0
   -1.5828   -0.9690    0.0000 O   0  0
    1.3000   -1.7276    0.0000 C   0  0
    2.4724   -0.8966    0.0000 C   0  0
   -2.3000    1.0931    0.0000 C   0  0
    2.1276   -1.6483    0.0000 C   0  0
    3.2931   -0.8172    0.0000 O   0  0
   -3.0138    1.5069    0.0000 O   0  0
    2.6034   -2.3207    0.0000 O   0  0
   -3.7276    1.0966    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 13 18  2  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
  5  9  2  0
  7 11  1  0
 14 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C10541

> <Synonyms>
Wedelolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wedelolactone

> <Canonical_Smiles>
COc1cc(O)c2c(OC(=O)c3c2oc4cc(O)c(O)cc34)c1

> <MMDid>
7531

> <Molecular_Formula>
C16H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.042655

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -0.1103    0.2310    0.0000 C   0  0
   -0.1103    1.0621    0.0000 C   0  0
    0.6000   -0.1793    0.0000 C   0  0
   -0.8241   -0.1759    0.0000 C   0  0
   -0.8241    1.4690    0.0000 C   0  0
    0.6000    1.4724    0.0000 O   0  0
    1.3172    0.2345    0.0000 C   0  0
    0.6000   -1.0000    0.0000 O   0  0
   -1.5414    0.2310    0.0000 C   0  0
   -0.8241   -1.0000    0.0000 O   0  0
   -1.5414    1.0621    0.0000 C   0  0
    1.3172    1.0621    0.0000 C   0  0
    2.0310   -0.1793    0.0000 C   0  0
   -2.2621   -0.1862    0.0000 C   0  0
   -2.2621    1.4690    0.0000 O   0  0
    2.7414    0.2310    0.0000 C   0  0
    2.0310   -1.0069    0.0000 C   0  0
   -2.9828    0.2276    0.0000 C   0  0
    3.4586   -0.1793    0.0000 C   0  0
    2.7414   -1.4172    0.0000 C   0  0
   -3.7000   -0.1897    0.0000 C   0  0
    3.4586   -1.0069    0.0000 C   0  0
   -4.4207    0.2207    0.0000 C   0  0
   -3.6897   -1.0172    0.0000 C   0  0
    4.1793   -1.4276    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 19 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
  7 12  2  0
  9 11  1  0
 20 22  2  0
M  END
> <Source_Id>
C10542
CPD-6644

> <Synonyms>
Wighteone
wighteone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Wighteone

> <Canonical_Smiles>
CC(=CCc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3)C

> <MMDid>
7532

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
    5.0496  -12.1693    0.0000 C   0  0  1  0  0  0
    4.8253  -12.9581    0.0000 C   0  0  2  0  0  0
    5.8770  -12.1409    0.0000 C   0  0  2  0  0  0
    4.7652  -11.3908    0.0000 C   0  0
    4.1096  -13.3721    0.0000 C   0  0
    5.5092  -13.4211    0.0000 O   0  0
    6.1047  -11.3487    0.0000 C   0  0  1  0  0  0
    6.1503  -12.9125    0.0000 C   0  0
    5.4216  -10.8822    0.0000 O   0  0
    4.1096  -14.1927    0.0000 C   0  0
    3.4016  -12.9581    0.0000 C   0  0
    6.7638  -10.8753    0.0000 C   0  0
    3.4016  -14.6026    0.0000 C   0  0
    2.6893  -13.3721    0.0000 C   0  0
    6.7638  -10.0547    0.0000 C   0  0
    7.4753  -11.2893    0.0000 C   0  0
    2.6893  -14.1927    0.0000 C   0  0
    3.4051  -15.4266    0.0000 O   0  0
    1.9745  -12.9581    0.0000 O   0  0
    7.4753   -9.6448    0.0000 C   0  0
    8.1875  -10.8753    0.0000 C   0  0
    1.9745  -14.6026    0.0000 O   0  0
    4.1130  -15.8289    0.0000 C   0  0
    1.2664  -13.3721    0.0000 C   0  0
    8.1875  -10.0547    0.0000 C   0  0
    7.4753   -8.8242    0.0000 O   0  0
    8.8990  -11.2893    0.0000 O   0  0
    1.1186  -15.1147    0.0000 C   0  0  2  0  0  0
    9.0039   -9.4978    0.0000 O   0  0
    6.7672   -8.4143    0.0000 C   0  0
    9.6112  -10.8753    0.0000 C   0  0
    0.4148  -14.7040    0.0000 O   0  0
    1.1186  -15.9387    0.0000 C   0  0  1  0  0  0
    9.7161   -9.0837    0.0000 C   0  0  2  0  0  0
   -0.3009  -15.1147    0.0000 C   0  0  1  0  0  0
    0.4148  -16.3451    0.0000 C   0  0  2  0  0  0
    1.8344  -16.3451    0.0000 O   0  0
   10.4241   -9.4978    0.0000 O   0  0
    9.7161   -8.2598    0.0000 C   0  0  1  0  0  0
   -0.3009  -15.9387    0.0000 C   0  0  2  0  0  0
   -1.0089  -14.7005    0.0000 C   0  0
    0.4148  -17.1650    0.0000 O   0  0
   11.1363   -9.0837    0.0000 C   0  0  1  0  0  0
   10.4241   -7.8533    0.0000 C   0  0  2  0  0  0
    9.0004   -7.8533    0.0000 O   0  0
   -1.0089  -16.3451    0.0000 O   0  0
   -1.7129  -15.1147    0.0000 O   0  0
   11.1363   -8.2598    0.0000 C   0  0  2  0  0  0
   11.8436   -9.4944    0.0000 C   0  0
   10.4276   -7.0374    0.0000 O   0  0
   11.8436   -7.8533    0.0000 O   0  0
   11.8471  -10.3184    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  1  1
 10 13  1  0
 11 14  2  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 28 22  1  1
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 34 29  1  1
 32 35  1  0
 33 36  1  0
 33 37  1  6
 34 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  1  1
 36 42  1  1
 38 43  1  0
 39 44  1  0
 39 45  1  6
 40 46  1  6
 41 47  1  0
 43 48  1  0
 43 49  1  1
 44 50  1  1
 48 51  1  6
 49 52  1  0
  6  8  1  0
  7  9  1  0
 14 17  1  0
 21 25  1  0
 36 40  1  0
 44 48  1  0
M  END
> <Source_Id>
C10543

> <Synonyms>
Acanthoside D
 (-)-Syringaresinol di-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acanthoside D

> <Canonical_Smiles>
COc1cc(cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5

> <MMDid>
7533

> <Molecular_Formula>
C34H46O18

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.26842

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    5.5591  -12.0914    0.0000 C   0  0  1  0  0  0
    4.7273  -12.1224    0.0000 C   0  0  1  0  0  0
    5.7866  -11.2906    0.0000 C   0  0  1  0  0  0
    5.8453  -12.8680    0.0000 C   0  0
    6.3908  -12.0741    0.0000 O   0  0
    4.5025  -12.9197    0.0000 C   0  0  2  0  0  0
    4.4370  -11.3389    0.0000 C   0  0
    6.3426  -10.8589    0.0000 C   0  0
    5.0962  -10.8210    0.0000 O   0  0
    5.1928  -13.3824    0.0000 O   0  0
    7.1363  -12.4672    0.0000 C   0  0
    3.7887  -13.3335    0.0000 C   0  0
    7.0605  -11.2768    0.0000 C   0  0
    6.3426  -10.0306    0.0000 C   0  0
    7.8543  -12.0534    0.0000 C   0  0
    7.1363  -13.2956    0.0000 O   0  0
    3.0707  -12.9197    0.0000 C   0  0
    3.7887  -14.1618    0.0000 C   0  0
    7.7743  -10.8589    0.0000 C   0  0
    7.0605   -9.6203    0.0000 C   0  0
    2.3527  -13.3335    0.0000 C   0  0
    3.0707  -14.5797    0.0000 C   0  0
    7.7743  -10.0306    0.0000 C   0  0
    8.4922  -11.2768    0.0000 O   0  0
    2.3527  -14.1618    0.0000 C   0  0
    1.6314  -12.9197    0.0000 O   0  0
    8.4922   -9.6203    0.0000 O   0  0
    9.2102  -10.8589    0.0000 C   0  0
    1.6314  -14.5797    0.0000 O   0  0
    0.9134  -13.3335    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  6
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  6
  8 13  2  0
  8 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  2  0
 17 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  1  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
  6 10  1  0
  7  9  1  0
 20 23  1  0
 22 25  2  0
M  END
> <Source_Id>
C10544

> <Synonyms>
1-Acetoxypinoresinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Acetoxypinoresinol

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2OC[C@@]3(OC(=O)C)[C@@H]2CO[C@@H]3c4ccc(O)c(OC)c4

> <MMDid>
7534

> <Molecular_Formula>
C22H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.14712

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   11.5504   -6.9889    0.0000 C   0  0  1  0  0  0
   10.7187   -6.9889    0.0000 C   0  0  1  0  0  0
   12.2684   -7.4069    0.0000 C   0  0
   11.8056   -6.2061    0.0000 C   0  0
   10.0007   -7.4069    0.0000 C   0  0
   10.4594   -6.2061    0.0000 C   0  0
   12.9822   -6.9889    0.0000 C   0  0
   11.1325   -5.7157    0.0000 O   0  0
   12.5064   -5.7882    0.0000 O   0  0
    9.2828   -6.9889    0.0000 C   0  0
   13.6968   -7.4069    0.0000 C   0  0
   12.9788   -6.1606    0.0000 C   0  0
    8.5649   -7.4069    0.0000 C   0  0
    9.2828   -6.1606    0.0000 C   0  0
   14.4147   -6.9889    0.0000 C   0  0
   13.6968   -5.7468    0.0000 C   0  0
    7.8469   -6.9889    0.0000 C   0  0
    8.5649   -5.7502    0.0000 C   0  0
   14.4147   -6.1606    0.0000 C   0  0
    7.8469   -6.1606    0.0000 C   0  0
   15.1326   -5.7468    0.0000 O   0  0
    7.1289   -5.7468    0.0000 O   0  0
    8.5649   -4.9252    0.0000 O   0  0
    7.8504   -4.5127    0.0000 C   0  0
    7.1282   -4.9218    0.0000 C   0  0
   13.6968   -4.9218    0.0000 O   0  0
   14.4113   -4.5094    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
  6  8  1  0
 16 19  1  0
 18 20  1  0
 18 23  1  0
  1  2  1  0
 23 24  1  0
  1  3  1  6
 22 25  1  0
  1  4  1  0
 16 26  1  0
  2  5  1  1
 26 27  1  0
M  END
> <Source_Id>
C10545

> <Synonyms>
(-)-Arctigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Arctigenin

> <Canonical_Smiles>
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC

> <MMDid>
7535

> <Molecular_Formula>
C21H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.15729

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
    5.7654  -11.4708    0.0000 C   0  0  2  0  0  0
    5.0482  -11.0536    0.0000 C   0  0
    6.4827  -11.0639    0.0000 C   0  0  2  0  0  0
    5.7620  -12.2984    0.0000 C   0  0
    5.0516  -10.2260    0.0000 C   0  0
    4.3378  -11.4674    0.0000 C   0  0
    6.4895  -10.2329    0.0000 C   0  0  1  0  0  0
    7.2758  -11.3260    0.0000 C   0  0
    6.4792  -12.7156    0.0000 C   0  0
    5.0413  -12.7156    0.0000 C   0  0
    5.7723   -9.8122    0.0000 C   0  0
    4.3378   -9.8087    0.0000 C   0  0
    3.6171  -11.0536    0.0000 C   0  0
    7.2827   -9.9777    0.0000 C   0  0
    7.7654  -10.6536    0.0000 O   0  0
    7.5240  -12.1156    0.0000 O   0  0
    6.4792  -13.5432    0.0000 C   0  0
    5.0413  -13.5432    0.0000 C   0  0
    3.6171  -10.2225    0.0000 C   0  0
    2.8240  -11.3087    0.0000 O   0  0
    5.7585  -13.9570    0.0000 C   0  0
    7.0895  -14.0984    0.0000 O   0  0
    4.3240  -13.9570    0.0000 O   0  0
    2.8275   -9.9605    0.0000 O   0  0
    2.3413  -10.6329    0.0000 C   0  0
    5.9275  -14.7674    0.0000 O   0  0
    6.7516  -14.8536    0.0000 C   0  0
    3.6033  -13.5467    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 12 19  2  0
 13 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
  7 11  1  0
 13 19  1  0
 14 15  1  0
 18 21  1  0
 24 25  1  0
 26 27  1  0
M  END
> <Source_Id>
C10546

> <Synonyms>
Austrobailignan 1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Austrobailignan 1

> <Canonical_Smiles>
COc1cc(cc2OCOc12)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35

> <MMDid>
7536

> <Molecular_Formula>
C21H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.105255

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    9.5593   -8.3649    0.0000 C   0  0
    8.8455   -8.7787    0.0000 C   0  0
   10.2696   -8.7787    0.0000 C   0  0
    9.5558   -7.5407    0.0000 C   0  0
    8.1317   -8.3649    0.0000 C   0  0  2  0  0  0
   10.9834   -8.3649    0.0000 C   0  0
   10.2696   -7.1269    0.0000 C   0  0
    7.3041   -8.3649    0.0000 C   0  0  1  0  0  0
    8.3868   -7.5821    0.0000 C   0  0
   10.9834   -7.5407    0.0000 C   0  0
   11.7006   -8.7752    0.0000 O   0  0
   10.2696   -6.3028    0.0000 O   0  0
    6.5903   -8.7787    0.0000 C   0  0
    7.0489   -7.5821    0.0000 C   0  0
    7.7179   -7.0959    0.0000 O   0  0
   11.6972   -7.1269    0.0000 O   0  0
   12.4144   -8.3649    0.0000 C   0  0
   10.9834   -5.8890    0.0000 C   0  0
    5.8765   -8.3649    0.0000 C   0  0
    5.8800   -7.5407    0.0000 C   0  0
    5.1662   -8.7787    0.0000 C   0  0
    5.1731   -7.1269    0.0000 C   0  0
    4.4524   -8.3649    0.0000 C   0  0
    4.4524   -7.5373    0.0000 C   0  0
    5.0041   -6.3166    0.0000 O   0  0
    3.8386   -6.9821    0.0000 O   0  0
    4.1800   -6.2269    0.0000 C   0  0
   11.6957   -6.3019    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  1
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
  7 10  1  0
 14 15  1  0
 23 24  1  0
 26 27  1  0
 16 28  1  0
M  END
> <Source_Id>
C10547

> <Synonyms>
Burseran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Burseran

> <Canonical_Smiles>
COc1cc(C[C@H]2COC[C@@H]2Cc3ccc4OCOc4c3)cc(OC)c1OC

> <MMDid>
7537

> <Molecular_Formula>
C22H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.17294

$$$$

  SciTegic01210910582D

 39 44  0  0  1  0            999 V2000
    5.8320  -13.6033    0.0000 C   0  0
    5.1251  -13.1930    0.0000 C   0  0
    6.5424  -13.2033    0.0000 C   0  0
    5.8286  -14.4240    0.0000 C   0  0
    5.1286  -12.3723    0.0000 C   0  0
    4.4182  -13.6033    0.0000 C   0  0
    6.5493  -12.3792    0.0000 C   0  0
    7.3251  -13.4620    0.0000 C   0  0
    6.5355  -14.8378    0.0000 C   0  0
    5.1182  -14.8275    0.0000 C   0  0
    5.8389  -11.9620    0.0000 C   0  0
    4.4182  -11.9585    0.0000 C   0  0
    3.7079  -13.1930    0.0000 C   0  0
    7.3355  -12.1275    0.0000 C   0  0
    7.8182  -12.7964    0.0000 O   0  0
    7.5734  -14.2447    0.0000 O   0  0
    6.5320  -15.6585    0.0000 C   0  0
    5.1113  -15.6482    0.0000 C   0  0
    5.8251  -11.0895    0.0000 O   0  0
    3.7079  -12.3723    0.0000 C   0  0
    2.9975  -13.6033    0.0000 O   0  0
    5.8148  -16.0620    0.0000 C   0  0
    7.1389  -16.2137    0.0000 O   0  0
    5.8182  -10.1551    0.0000 C   0  0  3  0  0  0
    2.9975  -11.9585    0.0000 O   0  0
    2.2837  -13.1930    0.0000 C   0  0
    5.9803  -16.8689    0.0000 O   0  0
    6.8010  -16.9654    0.0000 C   0  0
    5.1113   -9.7447    0.0000 C   0  0  1  0  0  0
    6.5320   -9.7551    0.0000 O   0  0
    2.2837  -12.3723    0.0000 C   0  0
    5.1148   -8.9240    0.0000 C   0  0  2  0  0  0
    4.3975  -10.1482    0.0000 O   0  0
    6.5355   -8.9309    0.0000 C   0  0
    5.8286   -8.5171    0.0000 C   0  0  1  0  0  0
    4.4044   -8.5102    0.0000 O   0  0
    5.8320   -7.7036    0.0000 O   0  0
    3.6941   -8.9206    0.0000 C   0  0
    6.5458   -7.2939    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 13 21  1  0
 17 22  2  0
 17 23  1  0
 24 19  1  4
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  0
 29 32  1  0
 29 33  1  6
 30 34  1  0
 32 35  1  0
 32 36  1  1
 35 37  1  6
 36 38  1  0
 37 39  1  0
  7 11  2  0
 13 20  1  0
 14 15  1  0
 18 22  1  0
 27 28  1  0
 34 35  1  0
M  END
> <Source_Id>
C10548

> <Synonyms>
Cleistanthin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cleistanthin A

> <Canonical_Smiles>
CO[C@@H]1COC(Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](O)[C@H]1OC

> <MMDid>
7538

> <Molecular_Formula>
C28H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.163165

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    4.6477  -13.0240    0.0000 C   0  0  1  0  0  0
    5.4753  -13.0240    0.0000 C   0  0  1  0  0  0
    3.9339  -13.4378    0.0000 C   0  0
    4.3926  -12.2413    0.0000 C   0  0
    6.1891  -13.4378    0.0000 C   0  0
    5.7305  -12.2413    0.0000 C   0  0  2  0  0  0
    3.2201  -13.0240    0.0000 C   0  0
    5.0615  -11.7551    0.0000 O   0  0
    6.9029  -13.0240    0.0000 C   0  0
    6.4581  -11.7551    0.0000 O   0  0
    3.2236  -12.1999    0.0000 C   0  0
    2.5098  -13.4378    0.0000 C   0  0
    6.8995  -12.1999    0.0000 C   0  0
    7.6133  -13.4378    0.0000 C   0  0
    2.5167  -11.7861    0.0000 C   0  0
    1.7960  -13.0240    0.0000 C   0  0
    7.6167  -11.7826    0.0000 C   0  0
    8.3270  -13.0240    0.0000 C   0  0
    1.7960  -12.1964    0.0000 C   0  0
    2.3477  -10.9757    0.0000 O   0  0
    8.3270  -12.1999    0.0000 C   0  0
    7.7926  -10.9757    0.0000 O   0  0
    1.1822  -11.6413    0.0000 O   0  0
    1.5236  -10.8861    0.0000 C   0  0
    8.9443  -11.6516    0.0000 O   0  0
    8.6133  -10.8964    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  6
  7 11  2  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
  6  8  1  0
 16 19  1  0
 18 21  2  0
 23 24  1  0
 25 26  1  0
M  END
> <Source_Id>
C10549

> <Synonyms>
Cubebin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cubebin

> <Canonical_Smiles>
O[C@H]1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc4ccc5OCOc5c4

> <MMDid>
7539

> <Molecular_Formula>
C20H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.12599

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    1.5917   -0.6208    0.0000 C   0  0
    1.5917   -1.4500    0.0000 C   0  0
    2.3120   -1.8625    0.0000 C   0  0
    3.0240   -1.4500    0.0000 C   0  0
    3.0240   -0.6208    0.0000 C   0  0
    2.3120   -0.2042    0.0000 C   0  0
    0.8732   -0.2038    0.0000 O   0  0
    0.8732   -1.8629    0.0000 O   0  0
    3.7430   -0.2047    0.0000 C   0  0
    4.4613   -0.6219    0.0000 C   0  0
    5.1803   -0.2058    0.0000 C   0  0
    0.1544   -0.6201    0.0000 C   0  0
    2.3131   -2.6917    0.0000 C   0  0
    1.5986   -3.1064    0.0000 C   0  0
    1.5996   -3.9356    0.0000 C   0  0
    2.3188   -4.3472    0.0000 C   0  0
    3.0328   -3.9338    0.0000 C   0  0
    3.0317   -3.1046    0.0000 C   0  0
    0.8796   -2.6904    0.0000 O   0  0
    0.8815   -4.3490    0.0000 O   0  0
    3.7519   -4.3454    0.0000 C   0  0
    4.4700   -3.9320    0.0000 C   0  0
    5.1892   -4.3436    0.0000 C   0  0
    0.1624   -3.9374    0.0000 C   0  0
  7 12  1  0
  6  1  2  0
  3 13  1  0
  1  7  1  0
  1  2  1  0
  2  8  1  0
  2  3  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  9  1  0
 14 19  1  0
  3  4  1  0
 15 20  1  0
  9 10  1  0
 17 21  1  0
  4  5  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  1  0
 20 24  1  0
M  END
> <Source_Id>
C10550

> <Synonyms>
Dehydrodieugenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrodieugenol

> <Canonical_Smiles>
COc1cc(CC=C)cc(c1O)c2cc(CC=C)cc(OC)c2O

> <MMDid>
7540

> <Molecular_Formula>
C20H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.15181

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    5.7042  -11.3676    0.0000 C   0  0  2  0  0  0
    4.9897  -10.9503    0.0000 C   0  0
    6.4221  -10.9607    0.0000 C   0  0  2  0  0  0
    5.6973  -12.1924    0.0000 C   0  0
    4.9931  -10.1254    0.0000 C   0  0
    4.2820  -11.3641    0.0000 C   0  0
    6.4221  -10.1323    0.0000 C   0  0  1  0  0  0
    7.2090  -11.2158    0.0000 C   0  0
    6.4117  -12.6034    0.0000 C   0  0
    4.9828  -12.5931    0.0000 C   0  0
    5.7111   -9.7178    0.0000 C   0  0
    4.2820   -9.7143    0.0000 C   0  0
    3.5676  -10.9503    0.0000 C   0  0
    7.2090   -9.8764    0.0000 C   0  0
    7.6953  -10.5496    0.0000 O   0  0
    7.4608  -12.0027    0.0000 O   0  0
    6.4049  -13.4283    0.0000 C   0  0
    4.9759  -13.4180    0.0000 C   0  0
    3.5676  -10.1254    0.0000 C   0  0
    2.7806  -11.2055    0.0000 O   0  0
    5.6904  -13.8352    0.0000 C   0  0
    7.1228  -13.8456    0.0000 O   0  0
    2.7841   -9.8661    0.0000 O   0  0
    2.2944  -10.5323    0.0000 C   0  0
    5.6835  -14.6600    0.0000 O   0  0
    7.8408  -13.4387    0.0000 C   0  0
    6.3945  -15.0780    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  0
  8 16  2  0
  9 17  2  0
 10 18  1  0
 12 19  2  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 25 27  1  0
  7 11  1  0
 13 19  1  0
 14 15  1  0
 18 21  2  0
 23 24  1  0
M  END
> <Source_Id>
C10551

> <Synonyms>
5'-Demethoxydeoxypodophyllotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Demethoxydeoxypodophyllotoxin

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24

> <MMDid>
7541

> <Molecular_Formula>
C21H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.12599

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    5.7031  -11.4878    0.0000 C   0  0  2  0  0  0
    4.9921  -11.0706    0.0000 C   0  0
    6.4211  -11.0809    0.0000 C   0  0  2  0  0  0
    5.6997  -12.3126    0.0000 C   0  0
    4.9956  -10.2457    0.0000 C   0  0
    4.2810  -11.4844    0.0000 C   0  0
    6.4246  -10.2526    0.0000 C   0  0  1  0  0  0
    7.2081  -11.3361    0.0000 C   0  0
    4.9818  -12.7168    0.0000 C   0  0
    6.4108  -12.7237    0.0000 C   0  0
    5.7100   -9.8380    0.0000 C   0  0
    4.2810   -9.8346    0.0000 C   0  0
    3.5665  -11.0706    0.0000 C   0  0
    7.2115  -10.0001    0.0000 C   0  0
    7.6943  -10.6698    0.0000 O   0  0
    7.4598  -12.1230    0.0000 O   0  0
    4.9783  -13.5417    0.0000 C   0  0
    6.4073  -13.5486    0.0000 C   0  0
    3.5665  -10.2457    0.0000 C   0  0
    2.7796  -11.3258    0.0000 O   0  0
    5.6893  -13.9589    0.0000 C   0  0
    4.2569  -13.9486    0.0000 O   0  0
    7.1219  -13.9658    0.0000 O   0  0
    2.7831   -9.9863    0.0000 O   0  0
    2.2934  -10.6560    0.0000 C   0  0
    5.6824  -14.7837    0.0000 O   0  0
    3.5389  -13.5314    0.0000 C   0  0
    7.8398  -13.5589    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 12 19  2  0
 13 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
  7 11  1  0
 13 19  1  0
 14 15  1  0
 18 21  1  0
 24 25  1  0
M  END
> <Source_Id>
C10552

> <Synonyms>
4'-Demethyldeoxypodophyllotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Demethyldeoxypodophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24

> <MMDid>
7542

> <Molecular_Formula>
C21H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.120905

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
    5.6935  -11.7413    0.0000 C   0  0  2  0  0  0
    4.9852  -11.3233    0.0000 C   0  0
    6.4122  -11.3336    0.0000 C   0  0  2  0  0  0
    5.6935  -12.5599    0.0000 C   0  0
    4.9887  -10.5046    0.0000 C   0  0
    4.2803  -11.7378    0.0000 C   0  0
    6.4122  -10.5081    0.0000 C   0  0  1  0  0  0
    7.1888  -11.5895    0.0000 C   0  0
    4.9749  -12.9607    0.0000 C   0  0
    6.4018  -12.9676    0.0000 C   0  0
    5.7004  -10.0970    0.0000 C   0  0  1  0  0  0
    4.2803  -10.0935    0.0000 C   0  0
    3.5727  -11.3233    0.0000 C   0  0
    7.1922  -10.2632    0.0000 C   0  0
    7.6799  -10.9260    0.0000 O   0  0
    7.4413  -12.3737    0.0000 O   0  0
    4.9714  -13.7793    0.0000 C   0  0
    6.3949  -13.7897    0.0000 C   0  0
    5.6906   -9.0643    0.0000 O   0  0
    3.5762  -10.5012    0.0000 C   0  0
    2.7850  -11.5758    0.0000 O   0  0
    5.6832  -14.1973    0.0000 C   0  0
    4.2527  -14.1870    0.0000 O   0  0
    7.1026  -14.2076    0.0000 O   0  0
    2.7885  -10.2529    0.0000 O   0  0
    2.3051  -10.9122    0.0000 C   0  0
    5.6763  -15.0194    0.0000 O   0  0
    3.5451  -13.7690    0.0000 C   0  0
    7.8178  -13.7966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  6
 12 20  2  0
 13 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
  7 11  1  0
 13 20  1  0
 14 15  1  0
 18 22  1  0
 25 26  1  0
M  END
> <Source_Id>
C10553

> <Synonyms>
4'-Demethylpodophyllotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Demethylpodophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <MMDid>
7543

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    3.7106  -11.7448    0.0000 C   0  0  2  0  0  0
    3.7071  -12.5815    0.0000 C   0  0
    4.5016  -11.4924    0.0000 C   0  0  1  0  0  0
    2.9918  -11.3337    0.0000 C   0  0
    3.7037  -10.9544    0.0000 O   0  0
    4.4947  -12.8401    0.0000 O   0  0
    2.9918  -12.9918    0.0000 C   0  0
    4.9892  -12.1696    0.0000 C   0  0  2  0  0  0
    4.7517  -10.7919    0.0000 C   0  0
    2.2774  -11.7448    0.0000 C   0  0
    2.9815  -10.5427    0.0000 C   0  0
    2.2774  -12.5738    0.0000 C   0  0
    5.8183  -12.1731    0.0000 C   0  0
    1.5594  -11.3337    0.0000 C   0  0
    1.5594  -12.9918    0.0000 O   0  0
    6.2252  -12.8918    0.0000 C   0  0
    6.2287  -11.4544    0.0000 C   0  0
    0.8407  -11.7448    0.0000 C   0  0
    7.0542  -12.8953    0.0000 C   0  0
    7.0577  -11.4579    0.0000 C   0  0
    0.1220  -11.3337    0.0000 C   0  0
    7.4728  -12.1800    0.0000 C   0  0
    7.4659  -13.6174    0.0000 O   0  0
    8.3019  -12.1834    0.0000 O   0  0
    8.2950  -13.6208    0.0000 C   0  0
    8.7123  -12.9022    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  6
  4 10  2  0
  5 11  1  0
  7 12  1  0
  8 13  1  1
 10 14  1  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  6  8  1  0
 10 12  1  0
 20 22  1  0
M  END
> <Source_Id>
C10554

> <Synonyms>
Denudatin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Denudatin B

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@H]2OC3=CC(=O)C(=C[C@@]3(OC)[C@@H]2C)CC=C

> <MMDid>
7544

> <Molecular_Formula>
C21H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.162375

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    4.8876  -11.6201    0.0000 C   0  0
    4.9221  -12.4346    0.0000 C   0  0
    4.0870  -11.3719    0.0000 C   0  0
    5.4704  -11.0788    0.0000 C   0  0
    5.5228  -13.0147    0.0000 C   0  0
    4.1697  -12.6388    0.0000 C   0  0
    3.8352  -10.6056    0.0000 C   0  0
    3.3655  -11.7064    0.0000 O   0  0
    5.1807  -10.2332    0.0000 C   0  0
    6.2711  -11.0408    0.0000 C   0  0
    5.3152  -13.8257    0.0000 C   0  0
    6.3236  -13.0560    0.0000 C   0  0
    3.9214  -13.4809    0.0000 C   0  0
    3.3690  -12.2518    0.0000 O   0  0
    4.4214  -10.0152    0.0000 C   0  0
    3.0897  -10.2297    0.0000 O   0  0
    2.6510  -11.3270    0.0000 C   0  0
    6.7822  -11.5788    0.0000 C   0  0  1  0  0  0
    4.5145  -14.0533    0.0000 C   0  0
    6.7822  -12.5070    0.0000 C   0  0  2  0  0  0
    3.1138  -13.6913    0.0000 O   0  0
    2.5648  -12.6802    0.0000 C   0  0
    4.0490   -9.2732    0.0000 O   0  0
    3.2241   -9.4049    0.0000 C   0  0
    7.4587  -11.1201    0.0000 C   0  0
    4.3180  -14.8643    0.0000 O   0  0
    7.5656  -12.8009    0.0000 C   0  0
    2.8889  -14.4954    0.0000 C   0  0
    3.5172  -15.0996    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  2  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 18 25  1  6
 19 26  1  0
 20 27  1  6
 21 28  1  0
 26 29  1  0
  9 15  1  0
 13 19  1  0
 18 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C10555

> <Synonyms>
Deoxygomisin A
 (+)-gamma-Schizandrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxygomisin A

> <Canonical_Smiles>
COc1cc2C[C@@H](C)[C@@H](C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC

> <MMDid>
7545

> <Molecular_Formula>
C23H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.18859

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
    5.7044  -11.3664    0.0000 C   0  0  2  0  0  0
    4.9934  -10.9491    0.0000 C   0  0
    6.4224  -10.9595    0.0000 C   0  0  2  0  0  0
    5.7010  -12.1913    0.0000 C   0  0
    4.9969  -10.1243    0.0000 C   0  0
    4.2823  -11.3629    0.0000 C   0  0
    6.4259  -10.1311    0.0000 C   0  0  1  0  0  0
    7.2094  -11.2147    0.0000 C   0  0
    4.9831  -12.5954    0.0000 C   0  0
    6.4121  -12.6023    0.0000 C   0  0
    5.7113   -9.7167    0.0000 C   0  0
    4.2823   -9.7133    0.0000 C   0  0
    3.5678  -10.9491    0.0000 C   0  0
    7.2128   -9.8788    0.0000 C   0  0
    7.6956  -10.5484    0.0000 O   0  0
    7.4611  -12.0051    0.0000 O   0  0
    4.9796  -13.4203    0.0000 C   0  0
    6.4086  -13.4272    0.0000 C   0  0
    3.5678  -10.1243    0.0000 C   0  0
    2.7809  -11.2078    0.0000 O   0  0
    5.6906  -13.8375    0.0000 C   0  0
    4.2582  -13.8272    0.0000 O   0  0
    7.1232  -13.8444    0.0000 O   0  0
    2.7844   -9.8650    0.0000 O   0  0
    2.2947  -10.5346    0.0000 C   0  0
    5.6837  -14.6624    0.0000 O   0  0
    3.5402  -13.4134    0.0000 C   0  0
    7.8411  -13.4375    0.0000 C   0  0
    4.9624  -15.0734    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  1
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 12 19  2  0
 13 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 26 29  1  0
  7 11  1  0
 13 19  1  0
 14 15  1  0
 18 21  1  0
 24 25  1  0
M  END
> <Source_Id>
C10556

> <Synonyms>
Deoxypodophyllotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxypodophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24

> <MMDid>
7546

> <Molecular_Formula>
C22H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.136555

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    6.8422   -7.0779    0.0000 C   0  0  1  0  0  0
    6.0105   -7.0779    0.0000 C   0  0  1  0  0  0
    7.5602   -7.4958    0.0000 C   0  0
    7.0974   -6.2909    0.0000 C   0  0
    5.2926   -7.4958    0.0000 C   0  0
    5.7553   -6.2909    0.0000 C   0  0
    8.2781   -7.0779    0.0000 C   0  0
    6.4284   -5.8047    0.0000 O   0  0
    7.7878   -5.8944    0.0000 O   0  0
    4.5746   -7.0779    0.0000 C   0  0
    8.9927   -7.4958    0.0000 C   0  0
    8.2747   -6.2496    0.0000 C   0  0
    4.5780   -6.2496    0.0000 C   0  0
    3.8642   -7.4958    0.0000 C   0  0
    9.7107   -7.0779    0.0000 C   0  0
    8.9927   -5.8358    0.0000 C   0  0
    3.8711   -5.8358    0.0000 C   0  0
    3.1462   -7.0779    0.0000 C   0  0
    9.7107   -6.2496    0.0000 C   0  0
   10.4320   -7.4924    0.0000 O   0  0
    8.9927   -5.0074    0.0000 O   0  0
    3.1462   -6.2461    0.0000 C   0  0
    3.6980   -5.0212    0.0000 O   0  0
   10.4286   -5.8358    0.0000 O   0  0
   11.1458   -7.0779    0.0000 C   0  0
    9.7107   -4.5895    0.0000 C   0  0
    2.5283   -5.6909    0.0000 O   0  0
    2.8697   -4.9316    0.0000 C   0  0
   10.4292   -5.0108    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
  6  8  1  0
 16 19  1  0
 18 22  1  0
 27 28  1  0
 24 29  1  0
M  END
> <Source_Id>
C10557

> <Synonyms>
Dihydroanhydropodorhizol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroanhydropodorhizol

> <Canonical_Smiles>
COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC

> <MMDid>
7547

> <Molecular_Formula>
C22H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.152205

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    2.5169  -11.7895    0.0000 C   0  0
    1.7962  -12.1999    0.0000 C   0  0
    3.2238  -12.2033    0.0000 C   0  0
    2.3480  -10.9792    0.0000 O   0  0
    1.7962  -13.0275    0.0000 C   0  0
    1.1824  -11.6447    0.0000 O   0  0
    3.2204  -13.0275    0.0000 C   0  0
    1.5238  -10.8895    0.0000 C   0  0
    2.5100  -13.4413    0.0000 C   0  0
    3.9342  -13.4413    0.0000 C   0  0
    4.6480  -13.0275    0.0000 C   0  0  2  0  0  0
    5.4755  -13.0275    0.0000 C   0  0  1  0  0  0
    4.6686  -12.2206    0.0000 C   0  0
    6.1893  -13.4413    0.0000 C   0  0
    5.4583  -12.2206    0.0000 C   0  0
    3.9100  -11.7206    0.0000 O   0  0
    6.9031  -13.0275    0.0000 C   0  0
    6.0824  -11.7620    0.0000 O   0  0
    6.8997  -12.2033    0.0000 C   0  0
    7.6135  -13.4413    0.0000 C   0  0
    7.6169  -11.7861    0.0000 C   0  0
    8.3273  -13.0275    0.0000 C   0  0
    8.3273  -12.2033    0.0000 C   0  0
    7.7928  -10.9792    0.0000 O   0  0
    8.9445  -11.6551    0.0000 O   0  0
    8.6135  -10.8999    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  6
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  1  0
 17 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  6  8  1  0
  7  9  1  0
 22 23  2  0
 25 26  1  0
M  END
> <Source_Id>
C10558

> <Synonyms>
Dihydrocubebin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrocubebin

> <Canonical_Smiles>
OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc3ccc4OCOc4c3

> <MMDid>
7548

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
    0.3862    0.1172    0.0000 C   0  0
   -0.3276    0.5345    0.0000 C   0  0
    1.1000    0.5241    0.0000 C   0  0
    0.3793   -0.7069    0.0000 C   0  0
   -0.3241    1.3586    0.0000 C   0  0
   -1.0345    0.1207    0.0000 C   0  0
    1.1069    1.3517    0.0000 C   0  0
    1.8862    0.2621    0.0000 C   0  0
    1.0931   -1.1172    0.0000 C   0  0
   -0.3345   -1.1103    0.0000 C   0  0
    0.3931    1.7690    0.0000 C   0  0
   -1.0345    1.7724    0.0000 C   0  0
   -1.7517    0.5345    0.0000 C   0  0
    1.8966    1.6035    0.0000 C   0  0
    2.3793    0.9276    0.0000 O   0  0
    2.1345   -0.5241    0.0000 O   0  0
    1.0897   -1.9414    0.0000 C   0  0
   -0.3414   -1.9345    0.0000 C   0  0
    0.3966    2.5931    0.0000 O   0  0
   -1.7517    1.3586    0.0000 C   0  0
   -2.4655    0.1207    0.0000 O   0  0
    0.3690   -2.3517    0.0000 C   0  0
    1.7000   -2.5035    0.0000 O   0  0
   -2.4655    1.7724    0.0000 O   0  0
   -3.1793    0.5345    0.0000 C   0  0
    0.5345   -3.1655    0.0000 O   0  0
    1.3586   -3.2586    0.0000 C   0  0
   -3.1793    1.3586    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 13 21  1  0
 17 22  2  0
 17 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
  7 11  2  0
 13 20  1  0
 14 15  1  0
 18 22  1  0
 26 27  1  0
M  END
> <Source_Id>
C10559

> <Synonyms>
Diphyllin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diphyllin

> <Canonical_Smiles>
COc1cc2c(O)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC

> <MMDid>
7549

> <Molecular_Formula>
C21H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.089605

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
    6.1681  -10.9461    0.0000 C   0  0  1  0  0  0
    6.9922  -10.9151    0.0000 C   0  0  1  0  0  0
    5.9440  -11.7289    0.0000 C   0  0  1  0  0  0
    5.8853  -10.1703    0.0000 C   0  0
    7.2198  -10.1289    0.0000 C   0  0  2  0  0  0
    7.2647  -11.6841    0.0000 C   0  0
    5.2302  -12.1427    0.0000 C   0  0
    6.6233  -12.1875    0.0000 O   0  0
    6.5371   -9.6668    0.0000 O   0  0
    7.8750   -9.6599    0.0000 C   0  0
    5.2336  -12.9565    0.0000 C   0  0
    4.5302  -11.7289    0.0000 C   0  0
    8.5819  -10.0703    0.0000 C   0  0
    7.8750   -8.8427    0.0000 C   0  0
    4.5302  -13.3668    0.0000 C   0  0
    3.8198  -12.1392    0.0000 C   0  0
    9.2888   -9.6599    0.0000 C   0  0
    8.5819   -8.4323    0.0000 C   0  0
    3.8198  -12.9565    0.0000 C   0  0
    4.5336  -14.1841    0.0000 O   0  0
    3.1095  -11.7289    0.0000 O   0  0
    9.2888   -8.8427    0.0000 C   0  0
    9.9957  -10.0703    0.0000 O   0  0
    3.0888  -13.3772    0.0000 O   0  0
    5.2371  -14.5875    0.0000 C   0  0
    2.4026  -12.1392    0.0000 C   0  0
   10.1026   -8.2875    0.0000 O   0  0
   10.7060   -9.6599    0.0000 C   0  0
    2.2578  -13.8737    0.0000 C   0  0  2  0  0  0
    1.5543  -13.4668    0.0000 O   0  0
    2.2578  -14.6944    0.0000 C   0  0  1  0  0  0
    0.8440  -13.8737    0.0000 C   0  0  1  0  0  0
    1.5543  -15.1013    0.0000 C   0  0  2  0  0  0
    2.9715  -15.1013    0.0000 O   0  0
    0.8440  -14.6944    0.0000 C   0  0  2  0  0  0
    0.1405  -13.4634    0.0000 C   0  0
    1.5543  -15.9151    0.0000 O   0  0
    0.1405  -15.1013    0.0000 O   0  0
   -0.5595  -13.8737    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  6
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 29 24  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 32 36  1  1
 33 37  1  1
 35 38  1  6
 36 39  1  0
  5  9  1  0
  6  8  1  0
 16 19  1  0
 18 22  2  0
 33 35  1  0
M  END
> <Source_Id>
C10560

> <Synonyms>
Eucommin A
 Medioresinol 4'-O-beta-D-glucopyranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eucommin A

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4

> <MMDid>
7550

> <Molecular_Formula>
C27H34O12

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.20503

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    4.6777  -12.1462    0.0000 C   0  0  1  0  0  0
    5.5102  -12.1152    0.0000 C   0  0  1  0  0  0
    4.4536  -12.9374    0.0000 C   0  0  1  0  0  0
    4.3949  -11.3621    0.0000 C   0  0
    5.7419  -11.3207    0.0000 C   0  0  2  0  0  0
    5.7867  -12.8926    0.0000 C   0  0
    3.7315  -13.3553    0.0000 C   0  0
    5.1371  -13.4001    0.0000 O   0  0
    5.0509  -10.8544    0.0000 O   0  0
    6.4055  -10.8475    0.0000 C   0  0
    3.0232  -12.9374    0.0000 C   0  0
    3.7349  -14.1775    0.0000 C   0  0
    7.1165  -11.2621    0.0000 C   0  0
    6.4055  -10.0220    0.0000 C   0  0
    2.3121  -13.3518    0.0000 C   0  0
    3.0232  -14.5919    0.0000 C   0  0
    7.8352  -10.8475    0.0000 C   0  0
    7.1165   -9.6074    0.0000 C   0  0
    2.3121  -14.1775    0.0000 C   0  0
    1.5900  -12.9374    0.0000 O   0  0
    7.8352  -10.0220    0.0000 C   0  0
    8.5504  -11.2621    0.0000 O   0  0
    1.5693  -14.6023    0.0000 O   0  0
    0.8747  -13.3518    0.0000 C   0  0
    8.5573   -9.6040    0.0000 O   0  0
    9.2615  -10.8475    0.0000 C   0  0
    0.8471  -14.1878    0.0000 C   0  0
    9.2794  -10.0220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  6
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
  5  9  1  0
  6  8  1  0
 16 19  2  0
 18 21  2  0
M  END
> <Source_Id>
C10561

> <Synonyms>
(+)-Eudesmin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Eudesmin

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(OC)c(OC)c4

> <MMDid>
7551

> <Molecular_Formula>
C22H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.17294

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
    8.0305  -12.1133    0.0000 C   0  0  1  0  0  0
    7.3236  -11.7064    0.0000 C   0  0  2  0  0  0
    8.0270  -12.9339    0.0000 C   0  0  1  0  0  0
    8.7477  -11.7098    0.0000 C   0  0
    6.3960  -11.1546    0.0000 O   0  0
    6.6098  -12.1133    0.0000 C   0  0
    7.3236  -10.8857    0.0000 C   0  0
    8.7408  -13.3512    0.0000 C   0  0
    7.3236  -13.3477    0.0000 C   0  0
    8.0202  -13.8995    0.0000 C   0  0
    9.4546  -12.1201    0.0000 C   0  0  1  0  0  0
    5.6857  -11.5650    0.0000 C   0  0
    6.6098  -12.9339    0.0000 C   0  0
    9.4512  -12.9408    0.0000 C   0  0
   10.0995  -11.7443    0.0000 C   0  0
    4.9753  -11.1546    0.0000 C   0  0
    5.6857  -12.3857    0.0000 C   0  0
   10.0960  -10.9926    0.0000 C   0  0
   10.8443  -12.1581    0.0000 C   0  0
   10.8029  -11.3270    0.0000 O   0  0
    4.2684  -11.5719    0.0000 C   0  0
    4.9684  -10.3339    0.0000 O   0  0
    4.9753  -12.7960    0.0000 C   0  0
    4.2650  -12.3891    0.0000 C   0  0
    3.5581  -11.1615    0.0000 O   0  0
    4.9753  -13.6167    0.0000 C   0  0
    2.8443  -11.5753    0.0000 C   0  0
    4.2684  -14.0305    0.0000 C   0  0
    2.8443  -12.4029    0.0000 C   0  0
    2.1305  -11.1615    0.0000 C   0  0
    3.5546  -13.6201    0.0000 C   0  0
    2.1305  -12.8098    0.0000 C   0  0
    1.4098  -11.5753    0.0000 C   0  0
    1.4098  -12.4029    0.0000 C   0  0
    0.6995  -12.8098    0.0000 C   0  0
   -0.0109  -12.4029    0.0000 C   0  0
   -0.7204  -12.8133    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 15  1  6
 12 16  2  0
 12 17  1  0
 15 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  0
 17 23  2  0
 21 24  2  0
 21 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  2  0
 29 32  2  0
 30 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
  9 13  1  0
 11 14  1  0
 23 24  1  0
 33 34  2  0
M  END
> <Source_Id>
C10562

> <Synonyms>
Eudesobovatol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eudesobovatol A

> <Canonical_Smiles>
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3cc(CC=C)cc(Oc4ccc(CC=C)cc4)c3O)[C@@H]2C1

> <MMDid>
7552

> <Molecular_Formula>
C33H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.32396

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    3.8158  -11.3189    0.0000 C   0  0  1  0  0  0
    3.8124  -12.1513    0.0000 C   0  0  2  0  0  0
    3.1047  -10.9078    0.0000 C   0  0
    4.6103  -11.0629    0.0000 C   0  0  1  0  0  0
    3.8089  -10.5242    0.0000 O   0  0
    3.1047  -12.5658    0.0000 C   0  0  1  0  0  0
    4.6069  -12.4141    0.0000 O   0  0
    2.3826  -11.3189    0.0000 C   0  0
    3.1047  -10.0788    0.0000 O   0  0
    5.0939  -11.7436    0.0000 C   0  0  2  0  0  0
    4.9297  -10.4135    0.0000 C   0  0
    4.3586   -9.8615    0.0000 C   0  0
    2.3826  -12.1478    0.0000 C   0  0
    3.0978  -13.4603    0.0000 C   0  0
    2.4689   -9.5642    0.0000 C   0  0
    5.9228  -11.7471    0.0000 C   0  0
    1.6639  -12.5658    0.0000 O   0  0
    2.5551  -14.0514    0.0000 C   0  0
    6.3305  -12.4658    0.0000 C   0  0
    6.3374  -11.0250    0.0000 C   0  0
    2.5516  -14.7625    0.0000 C   0  0
    7.1595  -12.4727    0.0000 C   0  0
    7.1664  -11.0284    0.0000 C   0  0
    7.5775  -11.7505    0.0000 C   0  0
    7.7230  -13.0872    0.0000 O   0  0
    8.3892  -11.9272    0.0000 O   0  0
    8.4796  -12.7527    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  6
  9 15  1  0
 10 16  1  1
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 18 21  2  0
 19 22  1  0
 20 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
  7 10  1  0
  8 13  1  0
 23 24  1  0
 26 27  1  0
M  END
> <Source_Id>
C10563

> <Synonyms>
Fargesone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fargesone A

> <Canonical_Smiles>
COC1=CC(=O)[C@@H](CC=C)[C@@H]2O[C@@H]([C@@H](C)[C@]12OC)c3ccc4OCOc4c3

> <MMDid>
7553

> <Molecular_Formula>
C21H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.15729

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    0.0483    0.0483    0.0000 C   0  0
    0.2655    0.8448    0.0000 N   0  0
    0.7414   -0.4000    0.0000 C   0  0
   -0.6586   -0.3690    0.0000 C   0  0
    1.0897    0.8862    0.0000 C   0  0
    1.3828    0.1172    0.0000 N   0  0
    0.7379   -1.2310    0.0000 C   0  0
   -1.3759    0.0448    0.0000 C   0  0
    1.8000    1.3000    0.0000 C   0  0
   -2.0897   -0.3690    0.0000 C   0  0
    2.5172    0.8828    0.0000 C   0  0
   -2.8069    0.0448    0.0000 C   0  0
   -2.0897   -1.1966    0.0000 C   0  0
    3.2310    1.3000    0.0000 C   0  0
   -3.5276   -0.3690    0.0000 C   0  0
   -2.8069   -1.6138    0.0000 C   0  0
    3.9483    0.8828    0.0000 C   0  0
   -3.5276   -1.1966    0.0000 C   0  0
   -4.2414    0.0448    0.0000 O   0  0
    4.6655    1.3000    0.0000 O   0  0
   -4.2414   -1.6138    0.0000 O   0  0
   -4.9586   -0.3690    0.0000 C   0  0
    5.3828    0.8828    0.0000 C   0  0
   -4.9586   -1.2000    0.0000 C   0  0
    6.1000    1.3000    0.0000 C   0  0
    5.3793    0.0517    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  2  0
  5  6  1  0
 16 18  1  0
M  END
> <Source_Id>
C10564

> <Synonyms>
O-Acetylcypholophine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Acetylcypholophine

> <Canonical_Smiles>
COc1ccc(CCc2nc(CCCCOC(=O)C)[nH]c2C)cc1OC

> <MMDid>
7554

> <Molecular_Formula>
C20H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.204908

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    8.4418   -8.4676    0.0000 C   0  0  2  0  0  0
    9.1307   -8.8668    0.0000 C   0  0  2  0  0  0
    8.6177   -7.6855    0.0000 C   0  0  1  0  0  0
    7.7495   -8.8634    0.0000 C   0  0
    9.0766   -8.0842    0.0000 C   0  0
    9.1307   -9.6592    0.0000 C   0  0
    9.7273   -8.3400    0.0000 C   0  0
   10.4065   -8.8717    0.0000 N   0  0
    9.4066   -7.6096    0.0000 C   0  0  2  0  0  0
    8.8211   -6.9172    0.0000 C   0  0  1  0  0  0
    7.8253   -7.7303    0.0000 C   0  0
    7.7495   -9.6592    0.0000 C   0  0
   10.4079   -8.0842    0.0000 C   0  0
    8.4418  -10.0592    0.0000 C   0  0
    9.8169  -10.0557    0.0000 O   0  0
    9.7997   -6.9172    0.0000 Cl  0  0
    8.1529   -6.4828    0.0000 C   0  0
    9.3790   -6.3448    0.0000 O   0  0
    7.5357   -6.9862    0.0000 C   0  0
    7.2536   -8.2883    0.0000 O   0  0
    7.0605  -10.0557    0.0000 O   0  0
    8.4384  -10.8516    0.0000 O   0  0
    9.8169  -10.8482    0.0000 C   0  0
    8.1150   -5.6904    0.0000 O   0  0
    9.1273  -11.2474    0.0000 C   0  0
    7.4012   -5.3359    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  0
  3 11  1  1
  4 12  1  0
  5 13  1  0
  6 14  2  0
  6 15  1  0
  9 16  1  1
 10 17  1  0
 10 18  1  1
 11 19  1  0
 11 20  2  0
 12 21  2  0
 14 22  1  0
 15 23  1  0
 17 24  1  0
 22 25  1  0
 24 26  1  0
  7  9  1  0
  8 13  1  0
 12 14  1  0
 17 19  2  0
M  END
> <Source_Id>
C10565

> <Synonyms>
Acutumidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acutumidine

> <Canonical_Smiles>
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34NCC[C@]23CC(=O)C(=C4OC)OC)[C@@H]1O

> <MMDid>
7555

> <Molecular_Formula>
C18H22ClNO6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.11356671

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -0.2724    0.1241    0.0000 C   0  0
    0.5207    0.3759    0.0000 N   0  0
   -0.2759   -0.7069    0.0000 N   0  0
   -0.9897    0.5379    0.0000 N   0  0
    1.0035   -0.2966    0.0000 C   0  0  1  0  0  0
    0.5103    1.2069    0.0000 O   0  0
    0.5138   -0.9655    0.0000 C   0  0
   -0.9897   -1.1207    0.0000 C   0  0
   -1.7103    0.1241    0.0000 C   0  0
    1.8276   -0.2966    0.0000 C   0  0
    1.2276    1.6310    0.0000 C   0  0
   -1.7103   -0.7034    0.0000 C   0  0
   -2.4310   -0.2862    0.0000 C   0  0
   -1.7138    0.9552    0.0000 C   0  0
    2.2414   -1.0069    0.0000 C   0  0
    2.2414    0.4241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  6
  6 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
  5  7  1  0
  9 12  1  0
M  END
> <Source_Id>
C10566

> <Synonyms>
Alchorneine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alchorneine

> <Canonical_Smiles>
CON1[C@@H](CN2C=CC(C)(C)N=C12)C(=C)C

> <MMDid>
7556

> <Molecular_Formula>
C12H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.152812

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -0.0897    0.4448    0.0000 C   0  0
   -0.0931   -0.3862    0.0000 N   0  0
    0.7034    0.6966    0.0000 N   0  0
   -0.8069    0.8586    0.0000 N   0  0
   -0.8069   -0.8000    0.0000 C   0  0
    0.6966   -0.6483    0.0000 C   0  0
    1.1862    0.0207    0.0000 C   0  0
   -1.5276    0.4448    0.0000 C   0  0
   -1.5276   -0.3828    0.0000 C   0  0
   -0.8138   -1.6310    0.0000 O   0  0
    2.0103    0.0241    0.0000 C   0  0
   -2.2483    0.0310    0.0000 C   0  0
   -1.5310    1.2759    0.0000 C   0  0
    2.4241   -0.6931    0.0000 C   0  0
    2.4241    0.7448    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
 11 14  1  0
 11 15  2  0
  6  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C10567

> <Synonyms>
Alchornine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alchornine

> <Canonical_Smiles>
CC(=C)C1CN2C(=O)CC(C)(C)NC2=N1

> <MMDid>
7557

> <Molecular_Formula>
C11H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.137162

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   12.8826   -6.8299    0.0000 C   0  0
   12.8826   -7.6574    0.0000 C   0  0
   12.1654   -6.4195    0.0000 C   0  0
   12.1654   -8.0678    0.0000 C   0  0
   11.4551   -6.8299    0.0000 C   0  0
   11.4551   -7.6574    0.0000 C   0  0
   13.7052   -9.2914    0.0000 C   0  0  1  0  0  0
   12.8776   -9.3014    0.0000 C   0  0
   14.4155   -8.8741    0.0000 C   0  0
   14.0052  -10.0603    0.0000 C   0  0
   12.1672   -8.8945    0.0000 C   0  0
   12.6707  -10.1431    0.0000 C   0  0
   15.2397   -8.8638    0.0000 N   0  0
   14.1535   -8.0914    0.0000 C   0  0
   13.3672  -10.5845    0.0000 N   0  0
   11.9534  -10.5500    0.0000 O   0  0
   15.4879   -8.0776    0.0000 C   0  0
   14.8155   -7.5983    0.0000 N   0  0
   14.8535   -6.7707    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 12 15  1  0
 17 18  1  0
 11  4  1  0
M  END
> <Source_Id>
C10568

> <Synonyms>
Anantine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anantine

> <Canonical_Smiles>
Cn1cnc(c1)[C@H]2CNC(=O)/C/2=C/c3ccccc3

> <MMDid>
7558

> <Molecular_Formula>
C15H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.121512

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   -0.0207   -0.3448    0.0000 C   0  0  1  0  0  0
    0.1069    0.4379    0.0000 C   0  0
    0.5069   -0.9379    0.0000 C   0  0
   -0.8000   -0.5069    0.0000 C   0  0
    0.7414   -0.1276    0.0000 C   0  0
    0.8034    0.8241    0.0000 C   0  0
   -0.5759    0.8517    0.0000 C   0  0
    1.3035   -0.8897    0.0000 C   0  0  2  0  0  0
    0.2586   -1.6965    0.0000 C   0  0
   -1.0517   -1.2621    0.0000 C   0  0
    2.2621   -1.0035    0.0000 C   0  0
    0.8172    1.6207    0.0000 C   0  0
    1.5414    0.5207    0.0000 C   0  0
   -0.5621    1.6448    0.0000 C   0  0
   -1.2759    0.4690    0.0000 O   0  0
    1.7655   -0.2448    0.0000 C   0  0
    1.7035   -1.5724    0.0000 N   0  0
   -0.5207   -1.8552    0.0000 C   0  0
   -1.8448   -1.2655    0.0000 O   0  0
    0.1345    2.0310    0.0000 C   0  0
   -1.2552    2.0414    0.0000 O   0  0
   -1.9552    0.8793    0.0000 C   0  0
    1.5000   -2.3414    0.0000 C   0  0
   -0.7276   -2.6276    0.0000 O   0  0
   -2.4172   -0.6966    0.0000 C   0  0
    0.1241    2.8276    0.0000 O   0  0
   -0.5655    3.2172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  6
  9 18  1  0
 10 19  1  0
 12 20  2  0
 14 21  1  0
 15 22  1  0
 17 23  1  0
 18 24  2  0
 19 25  1  0
 20 26  1  0
 26 27  1  0
 10 18  1  0
 11 17  1  0
 13 16  1  0
 14 20  1  0
M  END
> <Source_Id>
C10569

> <Synonyms>
Androcymbine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androcymbine

> <Canonical_Smiles>
COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(O)c(OC)c24)C3=CC1=O

> <MMDid>
7559

> <Molecular_Formula>
C21H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.173274

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   14.8757   -7.3436    0.0000 C   0  0
   15.5966   -7.7539    0.0000 C   0  0
   14.2033   -7.8367    0.0000 O   0  0
   14.6171   -6.5574    0.0000 C   0  0
   15.5925   -8.5807    0.0000 C   0  0
   16.3133   -7.3399    0.0000 C   0  0
   13.5309   -7.3436    0.0000 C   0  0
   13.7861   -6.5574    0.0000 N   0  0
   16.3095   -8.9947    0.0000 C   0  0
   17.0257   -7.7527    0.0000 C   0  0
   12.8137   -7.7609    0.0000 C   0  0
   17.0261   -8.5807    0.0000 C   0  0
   12.0964   -7.3505    0.0000 C   0  0
   17.7415   -8.9918    0.0000 O   0  0
   11.3826   -7.7574    0.0000 C   0  0
   17.7420   -9.8199    0.0000 C   0  0
   10.6723   -7.3436    0.0000 C   0  0
   11.3826   -8.5850    0.0000 C   0  0
    9.9516   -7.7574    0.0000 C   0  0
   10.6723   -9.0023    0.0000 C   0  0
    9.9516   -8.5850    0.0000 C   0  0
    9.2344   -7.3436    0.0000 O   0  0
    9.2344   -9.0023    0.0000 O   0  0
    8.5171   -7.7540    0.0000 C   0  0
    8.5171   -8.5850    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  7  8  2  0
 10 12  2  0
 20 21  1  0
M  END
> <Source_Id>
C10570

> <Synonyms>
Annuloline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Annuloline

> <Canonical_Smiles>
COc1ccc(cc1)c2oc(\C=C\c3ccc(OC)c(OC)c3)nc2

> <MMDid>
7560

> <Molecular_Formula>
C20H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.131409

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   -0.8517    0.1276    0.0000 C   0  0
   -0.1310    0.5448    0.0000 N   0  0
   -0.8517   -0.7000    0.0000 C   0  0
   -1.5690    0.5448    0.0000 C   0  0  3  0  0  0
    0.5862    0.1276    0.0000 C   0  0
   -0.1379    1.3724    0.0000 O   0  0
   -0.1310   -1.1138    0.0000 N   0  0
   -2.2828    0.1310    0.0000 C   0  0
   -1.5724    1.3724    0.0000 C   0  0
    0.5862   -0.7000    0.0000 C   0  0
    1.3000    0.5483    0.0000 O   0  0
   -2.9966    0.5483    0.0000 C   0  0
    1.3000   -1.1138    0.0000 C   0  0
    2.0172   -0.7000    0.0000 C   0  0
    2.7276   -1.1138    0.0000 C   0  0
    2.0103    0.1276    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  4
  5 10  1  0
  5 11  2  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  7 10  2  0
M  END
> <Source_Id>
C10571

> <Synonyms>
Aspergillic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspergillic acid

> <Canonical_Smiles>
CCC(C)C1=CN=C(CC(C)C)C(=O)N1O

> <MMDid>
7561

> <Molecular_Formula>
C12H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.152478

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    0.0966    0.8621    0.0000 C   0  0
    0.8207    0.4483    0.0000 C   0  0
   -0.5897    0.4000    0.0000 O   0  0
   -0.1310    1.6586    0.0000 C   0  0
    0.8138   -0.3828    0.0000 C   0  0
    1.5448    0.8517    0.0000 C   0  0
   -1.2448    0.9103    0.0000 C   0  0
   -0.9586    1.6897    0.0000 N   0  0
    1.5276   -0.8069    0.0000 C   0  0
    2.2586    0.4310    0.0000 C   0  0
   -1.9552    0.4931    0.0000 C   0  0
    2.2483   -0.3966    0.0000 C   0  0
    1.5172   -1.6276    0.0000 O   0  0
   -1.9552   -0.3379    0.0000 C   0  0
   -2.6759    0.9069    0.0000 C   0  0
    2.9586   -0.8172    0.0000 O   0  0
    2.2310   -2.0448    0.0000 C   0  0
   -2.6759   -0.7517    0.0000 C   0  0
   -3.3931    0.4931    0.0000 C   0  0
    2.9552   -1.6414    0.0000 C   0  0
   -3.3931   -0.3379    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 18 21  2  0
  7  8  2  0
 10 12  1  0
 19 21  1  0
M  END
> <Source_Id>
C10572

> <Synonyms>
Balsoxine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Balsoxine

> <Canonical_Smiles>
COc1ccc(cc1OC)c2oc(nc2)c3ccccc3

> <MMDid>
7562

> <Molecular_Formula>
C17H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.105194

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
   -0.3207    0.1862    0.0000 C   0  0  2  0  0  0
    0.3241   -0.1862    0.0000 C   0  0  2  0  0  0
   -0.9759   -0.1862    0.0000 C   0  0
   -0.3207    0.9414    0.0000 C   0  0  2  0  0  0
   -0.3276   -0.5655    0.0000 C   0  0
    0.9793    0.1862    0.0000 C   0  0
    0.3241   -0.9448    0.0000 C   0  0  2  0  0  0
    0.3241    0.5655    0.0000 C   0  0
   -0.9793   -0.9379    0.0000 C   0  0
   -1.6241    0.1897    0.0000 C   0  0
    0.3276    1.3172    0.0000 N   0  0
   -0.9759    1.3172    0.0000 N   0  0
    1.6207   -0.9414    0.0000 C   0  0
    0.9759    0.9414    0.0000 C   0  0
    1.6276   -0.1897    0.0000 C   0  0
   -0.3276   -1.3172    0.0000 N   0  0
    0.9724   -1.3172    0.0000 N   0  0
   -1.6276    0.9483    0.0000 C   0  0
   -1.6241   -1.3138    0.0000 C   0  0
   -2.2793   -0.1862    0.0000 C   0  0
   -0.9793    2.0724    0.0000 C   0  0
    1.6310    1.3138    0.0000 C   0  0
    2.2828    0.1828    0.0000 C   0  0
    0.9690   -2.0724    0.0000 C   0  0
   -2.2793   -0.9379    0.0000 C   0  0
    2.2828    0.9345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  3 10  2  0
  4 11  1  1
  4 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  2  0
  7 16  1  1
  7 17  1  0
  8 18  1  0
  9 19  2  0
 10 20  1  0
 12 21  1  0
 14 22  2  0
 15 23  1  0
 17 24  1  0
 19 25  1  0
 22 26  1  0
  9 16  1  0
 11 14  1  0
 12 18  1  0
 13 17  1  0
 20 25  2  0
 23 26  2  0
M  END
> <Source_Id>
C10573

> <Synonyms>
Calycanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calycanthine

> <Canonical_Smiles>
CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc6ccccc36

> <MMDid>
7563

> <Molecular_Formula>
C22H26N4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.215746

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    0.9000   -0.1069    0.0000 C   0  0
    1.6000    0.3069    0.0000 C   0  0
    0.8931   -0.9172    0.0000 C   0  0
    0.1897    0.3000    0.0000 C   0  0
    0.0241   -0.6448    0.0000 O   0  0
    2.3069   -0.1034    0.0000 C   0  0
    1.5966    1.1241    0.0000 O   0  0
    1.6000   -1.3276    0.0000 C   0  0
   -0.5172   -0.1069    0.0000 C   0  0
    0.1897    1.1172    0.0000 C   0  0
    0.0276   -1.5138    0.0000 C   0  0
    2.3069   -0.9172    0.0000 C   0  0
    2.3034    1.5345    0.0000 C   0  0
    1.6000   -2.1448    0.0000 C   0  0
   -1.2241    0.3000    0.0000 C   0  0
    3.0138   -1.3276    0.0000 O   0  0
    0.8931   -2.5517    0.0000 C   0  0
   -1.2207    1.1172    0.0000 C   0  0
   -1.9310   -0.1069    0.0000 C   0  0
    0.8931   -3.3690    0.0000 C   0  0
   -1.9310    1.5207    0.0000 C   0  0
   -2.6379    0.3000    0.0000 C   0  0
   -2.6379    1.1172    0.0000 C   0  0
   -2.0931    2.3172    0.0000 O   0  0
   -3.2379    1.6690    0.0000 O   0  0
   -2.9035    2.4103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 12 16  2  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 17 20  2  0
 18 21  1  0
 19 22  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
  8 12  1  0
 22 23  1  0
 25 26  1  0
M  END
> <Source_Id>
C10574

> <Synonyms>
Futoquinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Futoquinol

> <Canonical_Smiles>
COC1=CC(=O)C(=CC1(OC)\C(=C\c2ccc3OCOc3c2)\C)CC=C

> <MMDid>
7564

> <Molecular_Formula>
C21H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.146725

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    1.7621    0.4793    0.0000 N   0  3
    1.0448    0.0655    0.0000 C   0  0
    2.4793    0.0621    0.0000 C   0  0
    1.1690    1.0655    0.0000 C   0  0
    2.3483    1.0655    0.0000 C   0  0
    0.3276    0.4828    0.0000 C   0  0
   -0.3862    0.0724    0.0000 C   0  0
   -0.3862   -0.7586    0.0000 C   0  0
   -1.0966    0.4862    0.0000 C   0  0
   -1.0966   -1.1724    0.0000 C   0  0
   -1.8172    0.0724    0.0000 C   0  0
   -1.8172   -0.7586    0.0000 C   0  0
   -2.5379   -1.1655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 11 12  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C10575

> <Synonyms>
Candicine
 Ammonium, (p-hydroxyphenethyl)trimethyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candicine

> <Canonical_Smiles>
C[N+](C)(C)CCc1ccc(O)cc1

> <MMDid>
7565

> <Molecular_Formula>
C11H18NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
180.139388

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    9.3565   -8.8858    0.0000 N   0  0
    9.3565   -9.7134    0.0000 C   0  0  1  0  0  0
    8.6461   -8.4651    0.0000 C   0  0  1  0  0  0
   10.0703   -8.4754    0.0000 C   0  0
    8.6461  -10.1237    0.0000 C   0  0
   10.0703  -10.1203    0.0000 C   0  0  1  0  0  0
    7.9254   -8.8823    0.0000 C   0  0
    8.6496   -7.6409    0.0000 C   0  0
   10.7806   -8.8996    0.0000 C   0  0
    7.9254   -9.7134    0.0000 C   0  0
   10.0703  -10.9444    0.0000 C   0  0  1  0  0  0
   10.7875   -9.7030    0.0000 O   0  0
    9.3634   -7.2306    0.0000 C   0  0
   11.4978   -8.4927    0.0000 C   0  0
   10.7875  -11.3616    0.0000 C   0  0
    9.3496  -11.3582    0.0000 O   0  0
   10.0806   -7.6478    0.0000 N   0  0
    9.3565   -6.3996    0.0000 O   0  0
   12.2944   -8.7237    0.0000 N   0  0
   11.5047  -10.9513    0.0000 C   0  0
   10.8013   -7.2444    0.0000 C   0  0
   12.7634   -8.0340    0.0000 C   0  0
   11.5047  -10.1237    0.0000 C   0  0
   11.4703   -7.6616    0.0000 C   0  0
   12.2496   -7.3789    0.0000 C   0  0
   12.2220   -9.7134    0.0000 C   0  0
   12.9358  -10.1237    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  6
  8 13  1  0
  9 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 26 27  1  0
  7 10  1  0
 24 25  1  0
M  END
> <Source_Id>
C10576

> <Synonyms>
Cannabisativine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cannabisativine

> <Canonical_Smiles>
CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN12

> <MMDid>
7566

> <Molecular_Formula>
C21H39N3O3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.299142

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   -0.2069   -1.1759    0.0000 C   0  0  2  0  0  0
    0.5000   -0.7621    0.0000 N   0  0
   -0.9241   -0.7655    0.0000 O   0  0
   -0.2069   -2.0069    0.0000 C   0  0  1  0  0  0
    1.1759   -0.2724    0.0000 C   0  0
    0.7586   -1.5517    0.0000 C   0  0
   -1.6414   -1.1759    0.0000 C   0  0  1  0  0  0
   -0.9241   -2.4207    0.0000 C   0  0  2  0  0  0
    0.5034   -2.4207    0.0000 O   0  0
    1.8483   -0.7621    0.0000 C   0  0
    1.5862   -1.5517    0.0000 N   0  0
   -1.6414   -2.0069    0.0000 C   0  0  2  0  0  0
   -2.3621   -0.7655    0.0000 C   0  0
   -0.9310   -3.2517    0.0000 O   0  0
    2.5621   -0.3414    0.0000 C   0  0
   -2.3621   -2.4172    0.0000 O   0  0
   -3.0828   -1.1724    0.0000 O   0  0
    2.5621    0.4828    0.0000 C   0  0
    1.8483    0.8931    0.0000 N   0  0
    1.8483    1.7207    0.0000 C   0  0
    1.1310    0.4828    0.0000 C   0  0
    1.1310    2.1310    0.0000 C   0  0
    2.5621    2.1414    0.0000 O   0  0
    0.4138    1.7138    0.0000 C   0  0
   -0.3034    2.1310    0.0000 C   0  0
   -0.3069    2.9621    0.0000 C   0  0
   -1.0207    1.7103    0.0000 C   0  0
   -1.0276    3.3690    0.0000 C   0  0
   -1.7414    2.1241    0.0000 C   0  0
   -1.7448    2.9552    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  2  0
  7 12  1  0
  7 13  1  1
  8 14  1  1
 10 15  1  0
 12 16  1  6
 13 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
  8 12  1  0
 10 11  1  0
 29 30  2  0
M  END
> <Source_Id>
C10577

> <Synonyms>
Casimiroedine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Casimiroedine

> <Canonical_Smiles>
CN(CCc1cn(cn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)\C=C\c3ccccc3

> <MMDid>
7567

> <Molecular_Formula>
C21H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.189987

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   -3.0414   -0.5828    0.0000 C   0  0
   -2.3241   -0.1690    0.0000 C   0  0  2  0  0  0
   -3.7552   -0.1724    0.0000 C   0  0
   -3.0379   -1.4069    0.0000 C   0  0
   -2.3241    0.6552    0.0000 C   0  0
   -1.6103   -0.5793    0.0000 N   0  0
   -4.4690   -0.5828    0.0000 C   0  0
   -3.7552   -1.8207    0.0000 C   0  0
   -1.6103    1.0690    0.0000 C   0  0
   -0.9000   -0.1690    0.0000 C   0  0
   -4.4690   -1.4103    0.0000 C   0  0
   -0.8966    0.6552    0.0000 N   0  0
   -1.6172    1.8931    0.0000 O   0  0
   -0.1862   -0.5828    0.0000 C   0  0
   -0.1793    1.0655    0.0000 C   0  0
    0.5276   -0.1793    0.0000 C   0  0
    0.5310    0.6517    0.0000 C   0  0
    1.3138   -0.4414    0.0000 C   0  0
    1.3207    0.9000    0.0000 C   0  0
    1.8035    0.2276    0.0000 N   0  0
    2.5172    0.6414    0.0000 C   0  0
    3.2276    0.2276    0.0000 C   0  0
    2.5138    1.4655    0.0000 O   0  0
    3.2241   -0.5966    0.0000 C   0  0
    3.9448    0.6379    0.0000 C   0  0
    3.9379   -1.0138    0.0000 C   0  0
    4.6586    0.2207    0.0000 C   0  0
    4.6552   -0.6034    0.0000 C   0  0
  2  1  1  6
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
  8 11  1  0
 19 20  1  0
 27 28  1  0
M  END
> <Source_Id>
C10578

> <Synonyms>
Celabenzine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Celabenzine

> <Canonical_Smiles>
O=C(N1CCCCN[C@@H](CC(=O)NCCC1)c2ccccc2)c3ccccc3

> <MMDid>
7568

> <Molecular_Formula>
C23H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.225977

$$$$

  SciTegic01210910582D

 60 65  0  0  1  0            999 V2000
    2.0362  -12.3951    0.0000 C   0  0  1  0  0  0
    1.3341  -11.9923    0.0000 C   0  0  1  0  0  0
    2.0327  -13.2074    0.0000 O   0  0
    2.7352  -11.9893    0.0000 C   0  0
    7.5568  -11.4467    0.0000 C   0  0
    8.2176  -11.8211    0.0000 C   0  0  2  0  0  0
    7.0866  -11.9583    0.0000 C   0  0  1  0  0  0
    7.5568  -10.6833    0.0000 C   0  0  2  0  0  0
    8.8781  -11.4467    0.0000 C   0  0  1  0  0  0
    8.2107  -12.6466    0.0000 O   0  0
    5.6109  -11.9480    0.0000 C   0  0  1  0  0  0
    7.0970  -13.2210    0.0000 O   0  0
    6.5564  -10.0469    0.0000 C   0  0
    8.2176  -10.3005    0.0000 C   0  0  2  0  0  0
    7.6085   -9.9193    0.0000 C   0  0
    8.8781  -10.6833    0.0000 C   0  0
    8.9230  -13.0630    0.0000 C   0  0
    5.6109  -11.1846    0.0000 C   0  0
    4.9502  -12.3376    0.0000 C   0  0
    5.6005  -12.6948    0.0000 O   0  0
    6.4294  -13.5885    0.0000 C   0  0
    4.9537  -10.0503    0.0000 C   0  0  1  0  0  0
    6.5702   -9.2111    0.0000 O   0  0
    8.2210   -9.5372    0.0000 O   0  0
    9.6421  -12.6603    0.0000 C   0  0
    8.9161  -13.8885    0.0000 O   0  0
    4.9502  -10.8102    0.0000 C   0  0
    6.2509  -10.6040    0.0000 C   0  0
    6.2888  -11.5219    0.0000 C   0  0
    4.2897  -11.9480    0.0000 C   0  0  1  0  0  0
    6.4191  -14.3560    0.0000 C   0  0
    5.7758  -13.2003    0.0000 O   0  0
    4.2931   -9.6648    0.0000 O   0  0
    4.2897  -11.1846    0.0000 C   0  0
    3.4201  -12.3852    0.0000 O   0  0
    5.7585  -14.7277    0.0000 C   0  0
    7.0832  -14.7449    0.0000 C   0  0
    4.2931   -8.9049    0.0000 C   0  0
    3.6332  -10.8102    0.0000 C   0  0
    5.7447  -15.4842    0.0000 C   0  0
    7.0694  -15.5049    0.0000 C   0  0
    4.9537   -8.5228    0.0000 C   0  0
    3.6401   -8.5228    0.0000 O   0  0
    2.7352  -11.1984    0.0000 O   0  0
    6.4053  -15.8834    0.0000 C   0  0
    1.3351  -11.1673    0.0000 N   0  0
    0.6211  -10.7540    0.0000 C   0  0
   -0.0939  -11.1655    0.0000 O   0  0
    0.6221   -9.9289    0.0000 C   0  0
    0.6199  -12.4053    0.0000 C   0  0
   -0.0920  -11.9909    0.0000 C   0  0
   -0.8061  -12.4039    0.0000 C   0  0
   -0.8055  -13.2290    0.0000 C   0  0
   -0.0907  -13.6409    0.0000 C   0  0
    0.6234  -13.2279    0.0000 C   0  0
    1.3371   -9.5173    0.0000 C   0  0
   -0.0919   -9.5156    0.0000 C   0  0
   -0.0909   -8.6905    0.0000 C   0  0
    8.9042  -12.2586    0.0000 C   0  0
    9.5004  -11.8838    0.0000 O   0  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 11 20  1  1
 12 21  1  0
 13 22  1  0
 13 23  2  0
 14 24  1  1
 17 25  1  0
 17 26  2  0
 18 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
 21 31  1  0
 21 32  2  0
 22 33  1  1
 27 34  2  0
 30 35  1  6
 31 36  2  0
 31 37  1  0
 33 38  1  0
 34 39  1  0
 35  4  1  0
 36 40  1  0
 37 41  2  0
 38 42  1  0
 38 43  2  0
  4 44  2  0
 40 45  2  0
 59 60  1  0
 14 16  1  0
 22 27  1  0
 30 34  1  0
 41 45  1  0
  2 46  1  6
  4  1  1  0
 46 47  1  0
  1  2  1  0
 47 48  2  0
  1  3  1  6
 47 49  1  0
  5  6  1  0
  2 50  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  6
  7 11  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 50  1  0
  7 12  1  6
 49 56  1  0
  8 13  1  0
 49 57  2  0
  8 14  1  0
 57 58  1  0
  6 59  1  1
  8 15  1  1
  9 60  1  1
M  END
> <Source_Id>
C10579

> <Synonyms>
Cephalomannine
 Taxol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephalomannine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6

> <MMDid>
7569

> <Molecular_Formula>
C45H53NO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.346609

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    1.1172   -0.0483    0.0000 C   0  0  1  0  0  0
    0.3103   -0.2310    0.0000 C   0  0  2  0  0  0
    1.4724    0.7000    0.0000 N   0  0
    1.5483   -0.7552    0.0000 C   0  0
    1.7207   -0.6172    0.0000 C   0  0
   -0.3345    0.2828    0.0000 C   0  0
    0.2379   -1.0586    0.0000 C   0  0  1  0  0  0
    1.1172    1.4448    0.0000 C   0  0
    2.2966    0.5966    0.0000 C   0  0
    1.0035   -1.3828    0.0000 C   0  0
    2.4517   -0.2207    0.0000 C   0  0
   -0.3345    1.1035    0.0000 C   0  0
   -1.0448   -0.1345    0.0000 C   0  0
   -0.4793   -1.4621    0.0000 O   0  0
    0.3103    1.6207    0.0000 C   0  0
    1.0000   -2.2000    0.0000 O   0  0
   -1.0448    1.5138    0.0000 C   0  0
   -1.7621    0.2793    0.0000 C   0  0
    0.2897   -2.6103    0.0000 C   0  0
   -1.7586    1.1035    0.0000 C   0  0
   -2.5483    0.0241    0.0000 O   0  0
   -2.5448    1.3621    0.0000 O   0  0
   -3.0310    0.6966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
 10 16  1  0
 12 17  1  0
 13 18  2  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  7 10  1  0
  9 11  1  0
 12 15  1  0
 18 20  1  0
 22 23  1  0
M  END
> <Source_Id>
C10580

> <Synonyms>
Cephalotaxine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephalotaxine

> <Canonical_Smiles>
COC1=C[C@]23CCCN2CCc4cc5OCOc5cc4[C@@H]3[C@@H]1O

> <MMDid>
7570

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    0.4931   -0.2552    0.0000 C   0  0
    0.4897    0.5724    0.0000 C   0  0
   -0.2207   -0.6655    0.0000 C   0  0
    1.2759   -0.5069    0.0000 C   0  0
   -0.2207    0.9828    0.0000 C   0  0
    1.2759    0.8276    0.0000 C   0  0
   -0.9379   -0.2552    0.0000 C   0  0
   -0.2241   -1.4862    0.0000 O   0  0
    1.7621    0.1586    0.0000 N   0  0
   -0.9379    0.5724    0.0000 C   0  0
    1.4862    1.6310    0.0000 O   0  0
   -1.6552   -0.6621    0.0000 C   0  0
   -0.9379   -1.8966    0.0000 C   0  0
   -1.6552    0.9828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C10581

> <Synonyms>
Cichorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cichorine

> <Canonical_Smiles>
COc1c(C)c(O)cc2C(=O)NCc12

> <MMDid>
7571

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    0.2621   -1.8724    0.0000 C   0  0
    0.9828   -2.2931    0.0000 C   0  0
   -0.4552   -2.2931    0.0000 O   0  0
    0.2621   -1.0414    0.0000 C   0  0
    1.7069   -1.8759    0.0000 C   0  0
    0.9828   -3.1138    0.0000 O   0  0
   -1.1793   -1.8759    0.0000 C   0  0
    0.9862   -0.6276    0.0000 C   0  0
    1.7069   -1.0414    0.0000 C   0  0
    0.2655   -3.5241    0.0000 C   0  0
   -1.1828   -1.0448    0.0000 C   0  0
   -1.8966   -2.2862    0.0000 C   0  0
    2.3897   -0.6172    0.0000 C   0  0
   -1.8966   -0.6345    0.0000 C   0  0
   -2.6069   -1.8724    0.0000 C   0  0
   -1.9035   -3.1103    0.0000 O   0  0
    2.3897    0.2034    0.0000 C   0  0
   -2.6069   -1.0448    0.0000 C   0  0
   -1.9000    0.1931    0.0000 C   0  0
    3.1034    0.6000    0.0000 C   0  0
   -2.6172    0.6069    0.0000 C   0  0
    3.1069    1.4241    0.0000 N   0  0
    3.8172    0.1862    0.0000 O   0  0
   -2.6207    1.4379    0.0000 C   0  0
    2.4000    1.8379    0.0000 C   0  0
   -1.9035    1.8517    0.0000 N   0  0
   -3.3414    1.8517    0.0000 O   0  0
    2.4035    2.6621    0.0000 C   0  0
   -1.9035    2.6793    0.0000 C   0  0
    1.6897    3.0828    0.0000 C   0  0
   -1.1828    3.0966    0.0000 C   0  0
    0.9690    2.6759    0.0000 C   0  0
   -0.4690    2.6793    0.0000 C   0  0
    0.2517    3.0931    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  1  0
 17 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  8  9  2  0
 15 18  2  0
 33 34  1  0
M  END
> <Source_Id>
C10582

> <Synonyms>
Codonocarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Codonocarpine

> <Canonical_Smiles>
COc1cc2\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c3ccc(O)c(Oc1cc2)c3

> <MMDid>
7572

> <Molecular_Formula>
C26H31N3O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.226372

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   -0.0034    0.1655    0.0000 C   0  0
    0.7172    0.5793    0.0000 C   0  0
   -0.0069   -0.6655    0.0000 C   0  0
   -0.7172    0.5793    0.0000 C   0  0
    1.4310    0.1552    0.0000 C   0  0
    0.7241    1.4034    0.0000 C   0  0
   -0.7172   -1.0759    0.0000 C   0  0
    0.7103   -1.0793    0.0000 C   0  0
   -1.4379    0.1655    0.0000 C   0  0
    1.4310   -0.6724    0.0000 N   0  0
    2.1517    0.5655    0.0000 C   0  0
    1.4448    1.8103    0.0000 C   0  0
   -1.4345   -0.6655    0.0000 C   0  0
    0.7034   -1.9069    0.0000 O   0  0
   -2.2276    0.4207    0.0000 O   0  0
    2.1586    1.3931    0.0000 C   0  0
   -2.2241   -0.9207    0.0000 O   0  0
   -2.7138   -0.2517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 13 17  1  0
 15 18  1  0
  8 10  1  0
  9 13  2  0
 12 16  1  0
 17 18  1  0
M  END
> <Source_Id>
C10583

> <Synonyms>
Crinasiadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crinasiadine

> <Canonical_Smiles>
O=C1Nc2ccccc2c3cc4OCOc4cc13

> <MMDid>
7573

> <Molecular_Formula>
C14H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.058244

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    1.6035    0.2483    0.0000 C   0  0
    2.3138    0.6586    0.0000 C   0  0
    1.6035   -0.5759    0.0000 C   0  0
    0.8828    0.6621    0.0000 C   0  0
    3.0276    0.2448    0.0000 C   0  0
    2.3172    1.4828    0.0000 C   0  0
    0.8828   -0.9966    0.0000 C   0  0
    2.3138   -0.9897    0.0000 C   0  0
    0.1655    0.2483    0.0000 C   0  0
    3.0276   -0.5793    0.0000 N   0  0
    3.7414    0.6552    0.0000 C   0  0
    3.0310    1.8931    0.0000 C   0  0
    0.1655   -0.5828    0.0000 C   0  0
    2.3069   -1.8207    0.0000 O   0  0
   -0.5586    0.6621    0.0000 O   0  0
    3.7448    1.4793    0.0000 C   0  0
   -0.5552   -1.0000    0.0000 O   0  0
   -1.2724    0.2448    0.0000 C   0  0
   -1.2724   -0.5862    0.0000 C   0  0
   -1.9931   -1.0035    0.0000 C   0  0
   -2.7103   -0.5862    0.0000 C   0  0
   -3.4310   -1.0035    0.0000 C   0  0
   -2.7103    0.2483    0.0000 C   0  0
   -4.1517   -0.5862    0.0000 C   0  0
   -3.4310    0.6655    0.0000 C   0  0
   -4.1517    0.2483    0.0000 C   0  0
   -4.8759    0.6655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 13 17  1  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
  8 10  1  0
  9 13  2  0
 12 16  1  0
 18 19  1  0
 25 26  2  0
M  END
> <Source_Id>
C10584

> <Synonyms>
Crinasiatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crinasiatine

> <Canonical_Smiles>
Oc1ccc(CC2COc3cc4c(cc3O2)C(=O)Nc5ccccc45)cc1

> <MMDid>
7574

> <Molecular_Formula>
C22H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.115759

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
    0.0621   -0.2966    0.0000 C   0  0
   -0.6517   -0.7034    0.0000 C   0  0
    0.0690    0.5241    0.0000 C   0  0  2  0  0  0
    0.7724   -0.7069    0.0000 C   0  0
   -1.3621   -0.2966    0.0000 C   0  0
   -0.6517   -1.5241    0.0000 C   0  0
    0.0724    1.3552    0.0000 C   0  0
    0.7862    0.1103    0.0000 C   0  0
    0.7724   -1.5310    0.0000 C   0  0
   -1.3655    0.5276    0.0000 C   0  0
   -2.0759   -0.7138    0.0000 C   0  0
    0.0586   -1.9414    0.0000 C   0  0
    0.7931    1.7690    0.0000 C   0  0  2  0  0  0
    1.5035    0.5207    0.0000 N   0  0
    1.4828   -1.9448    0.0000 O   0  0
   -2.0828    0.9414    0.0000 C   0  0
   -2.7897   -0.3034    0.0000 C   0  0
   -2.0828   -1.5414    0.0000 O   0  0
    0.0552   -2.7621    0.0000 O   0  0
    1.5103    1.3517    0.0000 C   0  0  2  0  0  0
    0.0759    2.1793    0.0000 O   0  0
    2.2207    0.1069    0.0000 C   0  0
    1.4828   -2.7690    0.0000 C   0  0
   -2.7931    0.5241    0.0000 C   0  0
   -2.0828    1.7724    0.0000 C   0  0
    0.7724   -3.1690    0.0000 C   0  0
    2.2310    1.7621    0.0000 C   0  0
   -0.6448    1.7724    0.0000 C   0  0
    2.9379    0.5138    0.0000 C   0  0
   -1.3621    2.1828    0.0000 C   0  0
    2.9414    1.3448    0.0000 C   0  0
   -0.6517    0.9414    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  1  0
 15 23  1  0
 16 24  1  0
 16 25  1  0
 19 26  1  0
 20 27  1  1
 21 28  1  0
 22 29  1  0
 25 30  2  0
 27 31  1  0
 28 32  2  0
  9 12  2  0
 14 20  1  0
 17 24  2  0
 28 30  1  0
 29 31  1  0
M  END
> <Source_Id>
C10585

> <Synonyms>
Cryogenine
 Lythran-12-one, 4'',5''-dimethoxy-2'-hydroxy-, (10-alpha)-
 Vertine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cryogenine

> <Canonical_Smiles>
COc1cc2[C@@H]3C[C@@H](OC(=O)\C=C/c4ccc(O)c(c4)c2cc1OC)[C@H]5CCCCN5C3

> <MMDid>
7575

> <Molecular_Formula>
C26H29NO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.204574

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    0.6448    0.1931    0.0000 C   0  0
    0.6414   -0.6310    0.0000 C   0  0
   -0.0690    0.6069    0.0000 C   0  0
    1.3621    0.5966    0.0000 C   0  0
   -0.0759   -1.0483    0.0000 C   0  0
    1.3517   -1.0517    0.0000 C   0  0
   -0.7862    0.1966    0.0000 C   0  0
   -0.0690    1.4345    0.0000 C   0  0
    2.0690    0.1793    0.0000 C   0  0  2  0  0  0
   -0.7862   -0.6276    0.0000 C   0  0
   -0.0793   -1.8724    0.0000 C   0  0
    2.0621   -0.6414    0.0000 N   0  0
   -1.5069    0.6069    0.0000 C   0  0
   -0.7862    1.8517    0.0000 C   0  0
    2.7862    0.5828    0.0000 C   0  0
   -1.5035   -1.0379    0.0000 C   0  0
   -0.7966   -2.2759    0.0000 C   0  0
    2.7690   -1.0586    0.0000 C   0  0
   -1.5069    1.4345    0.0000 C   0  0
   -0.7897    2.6759    0.0000 O   0  0
    3.4931    0.1655    0.0000 C   0  0
   -1.5103   -1.8621    0.0000 C   0  0
    3.4828   -0.6552    0.0000 C   0  0
   -2.2207    1.8517    0.0000 O   0  0
   -0.0724    3.0897    0.0000 C   0  0
   -2.2276   -2.2724    0.0000 O   0  0
   -2.9379    1.4379    0.0000 C   0  0
   -2.9414   -1.8621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 24 27  1  0
 26 28  1  0
  7 10  1  0
  9 12  1  0
 14 19  1  0
 17 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C10586

> <Synonyms>
Cryptopleurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cryptopleurine

> <Canonical_Smiles>
COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1

> <MMDid>
7576

> <Molecular_Formula>
C24H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.199094

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    0.8759   -0.0034    0.0000 C   0  0  2  0  0  0
    0.0517   -0.0448    0.0000 C   0  0  2  0  0  0
    1.5897    0.4138    0.0000 C   0  0
    1.1690   -0.7759    0.0000 C   0  0
   -0.6655    0.3655    0.0000 C   0  0  1  0  0  0
   -0.1655   -0.8414    0.0000 C   0  0
    2.4172    0.4552    0.0000 N   0  0
    1.2966    1.1897    0.0000 C   0  0
    0.5276   -1.2931    0.0000 N   0  0
   -1.3793   -0.0483    0.0000 C   0  0
   -0.6690    1.1931    0.0000 O   0  0
   -0.8862   -1.2517    0.0000 O   0  0
    2.6345    1.2552    0.0000 C   0  0
    1.9379    1.7103    0.0000 N   0  0
    0.5207   -2.1241    0.0000 C   0  0
   -1.3793   -0.8793    0.0000 C   0  0
   -2.0897    0.3655    0.0000 C   0  0
    1.9310    2.5414    0.0000 C   0  0
   -2.0897   -1.2931    0.0000 C   0  0
   -2.8103   -0.0483    0.0000 C   0  0
   -2.8103   -0.8793    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  2  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  2  0
 14 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
  6  9  1  0
 13 14  1  0
 20 21  2  0
M  END
> <Source_Id>
C10587

> <Synonyms>
Cynometrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cynometrine

> <Canonical_Smiles>
CN1C[C@H]([C@H]([C@H](O)c2ccccc2)C1=O)c3cn(C)cn3

> <MMDid>
7577

> <Molecular_Formula>
C16H19N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.147727

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.6103    0.2966    0.0000 C   0  0
    0.1069   -0.1172    0.0000 C   0  0
   -0.6138    1.1207    0.0000 C   0  0
   -1.3310   -0.1172    0.0000 C   0  0
    0.1069   -0.9448    0.0000 C   0  0
    0.8207    0.2966    0.0000 N   0  0
    0.1034    1.5379    0.0000 O   0  0
   -1.3345    1.5379    0.0000 O   0  0
   -1.3310   -0.9448    0.0000 C   0  0
   -0.6103   -1.3621    0.0000 C   0  0
    0.8207   -1.3621    0.0000 O   0  0
    1.5310   -0.1138    0.0000 C   0  0
    0.8207    1.1207    0.0000 C   0  0
    1.5310   -0.9448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  1  0
  9 10  1  0
M  END
> <Source_Id>
C10588

> <Synonyms>
Damascenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Damascenine

> <Canonical_Smiles>
CNc1c(OC)cccc1C(=O)OC

> <MMDid>
7578

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
    0.4862   -0.5586    0.0000 C   0  0
    0.2793    0.2276    0.0000 C   0  0  1  0  0  0
    0.0897   -1.2690    0.0000 C   0  0
    1.3207   -0.5621    0.0000 C   0  0
    0.9828    0.6276    0.0000 N   0  0
   -0.4172    0.6414    0.0000 C   0  0
    0.5069   -1.9759    0.0000 C   0  0
   -0.7207   -1.2690    0.0000 O   0  0
    1.7276   -1.2655    0.0000 C   0  0
    0.9931    1.4310    0.0000 C   0  0  2  0  0  0
    1.6690    0.2172    0.0000 C   0  0
   -0.4069    1.4483    0.0000 C   0  0  2  0  0  0
    1.3207   -1.9759    0.0000 C   0  0
   -1.1276   -0.5690    0.0000 C   0  0
    2.5379   -1.2621    0.0000 O   0  0
    0.3000    1.8414    0.0000 C   0  0
    1.6931    1.8207    0.0000 C   0  0
    2.3759    0.6069    0.0000 C   0  0
   -1.8241    1.4690    0.0000 O   0  0
    1.7276   -2.6759    0.0000 O   0  0
   -1.8276   -0.9793    0.0000 C   0  0
   -1.1207    0.2414    0.0000 C   0  0
    2.9483   -1.9690    0.0000 C   0  0
    2.3828    1.4103    0.0000 C   0  0
   -2.5310    1.8759    0.0000 C   0  0
    2.5379   -2.6724    0.0000 C   0  0
   -2.5345   -0.5690    0.0000 C   0  0
   -1.8241    0.6517    0.0000 C   0  0
   -3.2379    1.4690    0.0000 C   0  0
   -2.5379    2.6931    0.0000 O   0  0
   -2.5345    0.2448    0.0000 C   0  0
   -3.2379    0.6517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
 12  6  1  1
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  6
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 14 22  1  0
 15 23  1  0
 17 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  2  0
 25 29  1  0
 25 30  2  0
 27 31  2  0
 29 32  1  0
  9 13  1  0
 12 16  1  0
 18 24  1  0
 28 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C10589

> <Synonyms>
Decaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decaline

> <Canonical_Smiles>
COc1cc2Oc3ccc(CCC(=O)O[C@H]4C[C@@H]5CCCCN5[C@@H](C4)c2cc1OC)cc3

> <MMDid>
7579

> <Molecular_Formula>
C26H31NO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.220224

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   16.0115  -14.1825    0.0000 C   0  0
   16.8318  -14.0798    0.0000 C   0  0  1  0  0  0
   15.5118  -13.5184    0.0000 C   0  0
   15.5327  -14.8617    0.0000 N   0  0
   17.1519  -13.3180    0.0000 N   0  0
   17.3329  -14.7342    0.0000 C   0  0
   14.7302  -13.7910    0.0000 C   0  0
   15.8339  -12.7594    0.0000 C   0  0
   14.7384  -14.6186    0.0000 C   0  0
   17.9654  -13.2119    0.0000 C   0  0  2  0  0  0
   16.6537  -12.6616    0.0000 C   0  0
   18.1512  -14.6288    0.0000 C   0  0
   14.0041  -13.3872    0.0000 C   0  0
   14.0302  -15.0436    0.0000 C   0  0
   18.4657  -13.8712    0.0000 N   0  0
   18.4366  -12.5342    0.0000 C   0  0
   13.2960  -13.8122    0.0000 C   0  0
   13.3068  -14.6376    0.0000 C   0  0
   19.2471  -13.5986    0.0000 C   0  0
   19.2266  -12.7719    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 13 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
  7  9  2  0
  8 11  1  0
 12 15  1  0
 17 18  1  0
 19 20  1  0
M  END
> <Source_Id>
C10590

> <Synonyms>
Elaeocarpidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elaeocarpidine

> <Canonical_Smiles>
C1C[C@H]2N(C1)CC[C@@H]3N2CCc4c3[nH]c5ccccc45

> <MMDid>
7580

> <Molecular_Formula>
C17H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.173547

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
    0.4345    0.0138    0.0000 C   0  0  2  0  0  0
    1.1552    0.4207    0.0000 C   0  0  2  0  0  0
    0.4241   -0.8138    0.0000 C   0  0  2  0  0  0
   -0.2793    0.4310    0.0000 C   0  0
    1.8690   -0.0069    0.0000 N   0  0
    1.3414    1.2310    0.0000 C   0  0
   -0.2862   -1.2276    0.0000 O   0  0
    1.1379   -1.2310    0.0000 C   0  0
   -1.0000    0.0172    0.0000 C   0  0
   -0.2862    1.2655    0.0000 O   0  0
    1.8586   -0.8276    0.0000 C   0  0
    2.4966    0.5448    0.0000 C   0  0
    2.1690    1.3103    0.0000 C   0  0
   -1.0035   -0.8103    0.0000 C   0  0
   -1.7172    0.4345    0.0000 C   0  0
   -1.7172   -1.2241    0.0000 C   0  0
   -2.4379    0.0172    0.0000 C   0  0
   -1.7241    1.2655    0.0000 C   0  0
   -2.4379   -0.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
  8 11  1  0
  9 14  2  0
 12 13  1  0
 17 19  1  0
M  END
> <Source_Id>
C10591

> <Synonyms>
(+)-Elaeocarpine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Elaeocarpine

> <Canonical_Smiles>
Cc1cccc2O[C@@H]3CCN4CCC[C@@H]4[C@H]3C(=O)c12

> <MMDid>
7581

> <Molecular_Formula>
C16H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.141579

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
    0.0000    0.1379    0.0000 C   0  0  2  0  0  0
    0.7172   -0.2724    0.0000 C   0  0  2  0  0  0
   -0.7138   -0.2724    0.0000 C   0  0  2  0  0  0
   -0.0034    0.9655    0.0000 C   0  0
    0.7172   -1.1035    0.0000 N   0  0
    1.5069   -0.0172    0.0000 C   0  0
   -0.7138   -1.1035    0.0000 C   0  0
   -1.4345    0.1379    0.0000 O   0  0
   -0.7138    1.3759    0.0000 C   0  0
    0.7138    1.3862    0.0000 O   0  0
    0.0000   -1.5207    0.0000 C   0  0
    1.5069   -1.3621    0.0000 C   0  0
    1.9966   -0.6897    0.0000 C   0  0
   -1.4310    0.9586    0.0000 C   0  0
   -2.1483    1.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
 14 15  1  0
  7 11  1  0
 12 13  1  0
M  END
> <Source_Id>
C10592

> <Synonyms>
Elaeokanine C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elaeokanine C

> <Canonical_Smiles>
CCCC(=O)[C@H]1[C@@H](O)CCN2CCC[C@H]12

> <MMDid>
7582

> <Molecular_Formula>
C12H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.157229

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   15.3152  -14.5334    0.0000 C   0  0  1  0  0  0
   14.8431  -15.2103    0.0000 N   0  0
   16.1406  -14.6044    0.0000 C   0  0
   14.8231  -13.8751    0.0000 C   0  0
   15.7866  -13.8573    0.0000 S   0  0
   14.0558  -14.9641    0.0000 C   0  0  2  0  0  0
   15.1944  -15.9554    0.0000 C   0  0
   16.4894  -15.3532    0.0000 N   0  0
   16.6093  -13.9265    0.0000 O   0  0
   14.0455  -14.1406    0.0000 C   0  0  2  0  0  0
   15.4330  -13.1094    0.0000 C   0  0
   13.3504  -15.3893    0.0000 C   0  0  1  0  0  0
   16.0132  -16.0301    0.0000 C   0  0  2  0  0  0
   14.7168  -16.6284    0.0000 O   0  0
   17.2786  -15.5965    0.0000 C   0  0  2  0  0  0
   13.3249  -13.7431    0.0000 C   0  0
   12.6297  -14.9877    0.0000 C   0  0
   13.3522  -16.2118    0.0000 O   0  0
   16.5141  -16.6875    0.0000 C   0  0
   15.5375  -16.7002    0.0000 S   0  0
   17.2938  -16.4193    0.0000 C   0  0  1  0  0  0
   17.9833  -15.1665    0.0000 C   0  0  1  0  0  0
   12.6166  -14.1622    0.0000 C   0  0
   13.3467  -12.9164    0.0000 O   0  0
   15.8861  -17.4490    0.0000 C   0  0
   18.0144  -16.8167    0.0000 C   0  0
   18.7059  -15.5654    0.0000 C   0  0
   18.0087  -14.3467    0.0000 O   0  0
   18.7218  -16.3928    0.0000 C   0  0
   17.9774  -17.6411    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  1
  2  7  1  0
  3  8  1  0
  3  9  2  0
 10  4  1  6
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
 15  8  1  1
 10 16  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  0
 13 20  1  1
 15 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  1  6
 26 29  1  0
 26 30  2  0
  6 10  1  0
  8 13  1  0
 17 23  2  0
 21 19  1  6
 27 29  2  0
M  END
> <Source_Id>
C10593

> <Synonyms>
Exserohilone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Exserohilone

> <Canonical_Smiles>
CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]4(C[C@@H]5[C@H]([C@H](O)C=CC5=O)N4C2=O)SC

> <MMDid>
7583

> <Molecular_Formula>
C20H22N2O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.09193

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.3793   -0.3207    0.0000 C   0  0
   -1.0897    0.0897    0.0000 C   0  0
   -0.3828   -1.1517    0.0000 C   0  0
    0.3414    0.0862    0.0000 O   0  0
   -1.0828    0.9207    0.0000 C   0  0
   -1.8103   -0.3207    0.0000 C   0  0
    0.3345   -1.5690    0.0000 C   0  0
   -1.0897   -1.5690    0.0000 C   0  0
    1.0586   -0.3276    0.0000 C   0  0
   -1.7552    1.4103    0.0000 N   0  0
   -0.4172    1.4103    0.0000 C   0  0
   -1.8103   -1.1517    0.0000 C   0  0
   -2.5310    0.0897    0.0000 O   0  0
    1.0552   -1.1586    0.0000 C   0  0
    0.3276   -2.3966    0.0000 O   0  0
   -1.1000   -2.3966    0.0000 O   0  0
    1.7759    0.0793    0.0000 C   0  0
   -1.5000    2.2000    0.0000 C   0  0
   -2.4793    1.0000    0.0000 C   0  0
   -0.6690    2.2000    0.0000 C   0  0
    2.4931   -0.3345    0.0000 C   0  0
    1.7793    0.9103    0.0000 C   0  0
    3.2138    0.0724    0.0000 C   0  0
    2.5000    1.3241    0.0000 C   0  0
    3.2172    0.9034    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
  8 12  2  0
  9 14  2  0
 18 20  1  0
 24 25  1  0
M  END
> <Source_Id>
C10594

> <Synonyms>
Ficine
 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-(1-methyl-2-pyrrolidinyl)-2-phenyl-, (-)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ficine

> <Canonical_Smiles>
CN1CCCC1c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4

> <MMDid>
7584

> <Molecular_Formula>
C20H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.131409

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    0.2931    0.6621    0.0000 C   0  0  1  0  0  0
   -0.1966   -0.0103    0.0000 N   0  0
   -0.1966    1.3379    0.0000 C   0  0
    1.1207    0.5759    0.0000 C   0  0
    0.2862   -0.1655    0.0000 S   0  0
   -0.9897    0.2448    0.0000 C   0  0  1  0  0  0
    0.1414   -0.7724    0.0000 C   0  0
   -0.9897    1.0793    0.0000 C   0  0
    1.4586   -0.1862    0.0000 N   0  0
    1.7103    1.1724    0.0000 O   0  0
    0.9655   -0.0241    0.0000 S   0  0
   -1.7103   -0.1690    0.0000 C   0  0  2  0  0  0
    0.9690   -0.8621    0.0000 C   0  0  2  0  0  0
   -0.4552   -1.3586    0.0000 O   0  0
   -1.7103    1.4966    0.0000 C   0  0
    2.2897   -0.1828    0.0000 C   0  0
   -2.4310    0.2448    0.0000 C   0  0
   -1.7172   -1.0035    0.0000 O   0  0
    1.3828   -1.5793    0.0000 C   0  0
   -2.4310    1.0793    0.0000 C   0  0
    2.2103   -1.5793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  6
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 12 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  1  0
 19 21  1  0
  6  8  1  0
  9 13  1  0
 13 11  1  6
 17 20  2  0
M  END
> <Source_Id>
C10595

> <Synonyms>
Glitoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glitoxin

> <Canonical_Smiles>
CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3

> <MMDid>
7585

> <Molecular_Formula>
C13H14N2O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0395

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.4793    0.5793    0.0000 C   0  0
    1.1897    0.1724    0.0000 C   0  0
   -0.1931    0.0931    0.0000 O   0  0
    0.2241    1.3690    0.0000 C   0  0
    1.1897   -0.6483    0.0000 C   0  0
    1.9035    0.5828    0.0000 C   0  0
   -0.8621    0.5793    0.0000 C   0  0
   -0.6069    1.3690    0.0000 N   0  0
    1.9035   -1.0655    0.0000 C   0  0
    2.6172    0.1724    0.0000 C   0  0
   -1.5828    0.1690    0.0000 C   0  0
    2.6172   -0.6517    0.0000 C   0  0
   -2.2966    0.5793    0.0000 C   0  0
   -1.5828   -0.6621    0.0000 C   0  0
    3.3310   -1.0655    0.0000 O   0  0
   -3.0172    0.1690    0.0000 C   0  0
   -2.2966   -1.0793    0.0000 N   0  0
   -3.0172   -0.6621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
  7  8  2  0
 10 12  2  0
 17 18  1  0
M  END
> <Source_Id>
C10596

> <Synonyms>
Halfordinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Halfordinol

> <Canonical_Smiles>
Oc1ccc(cc1)c2oc(nc2)c3cccnc3

> <MMDid>
7586

> <Molecular_Formula>
C14H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.074228

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    4.8418  -14.8056    0.0000 C   0  0
    5.5563  -15.2181    0.0000 O   0  0
    4.1273  -15.2181    0.0000 O   0  0
    4.8418  -13.9806    0.0000 C   0  0
    6.2707  -14.8056    0.0000 C   0  0
    7.2625  -11.1392    0.0000 C   0  0  1  0  0  0
    6.4556  -11.3220    0.0000 C   0  0  2  0  0  0
    7.6177  -10.3910    0.0000 N   0  0
    7.6901  -11.8461    0.0000 C   0  0
    7.8659  -11.7082    0.0000 C   0  0
    5.8108  -10.8082    0.0000 C   0  0
    6.3832  -12.1496    0.0000 C   0  0  1  0  0  0
    7.2591   -9.6461    0.0000 C   0  0
    8.4418  -10.4944    0.0000 C   0  0
    7.1487  -12.4737    0.0000 C   0  0
    8.5935  -11.3116    0.0000 C   0  0
    5.8108   -9.9875    0.0000 C   0  0
    5.1004  -11.2254    0.0000 C   0  0
    5.6659  -12.5565    0.0000 O   0  0
    6.4556   -9.4703    0.0000 C   0  0
    7.1453  -13.2909    0.0000 O   0  0
    5.1004   -9.5772    0.0000 C   0  0
    4.3832  -10.8116    0.0000 C   0  0
    4.8453  -12.5565    0.0000 C   0  0
    6.4280  -13.7013    0.0000 C   0  0
    4.3866   -9.9875    0.0000 C   0  0
    3.5970  -11.0668    0.0000 O   0  0
    4.4315  -13.2668    0.0000 C   0  0  1  0  0  0
    4.4280  -11.8392    0.0000 O   0  0
    3.6004   -9.7289    0.0000 O   0  0
    3.1108  -10.3944    0.0000 C   0  0
    3.6108  -13.2668    0.0000 C   0  0
    4.0177  -13.9806    0.0000 O   0  0
    3.2004  -13.9806    0.0000 C   0  0
    2.3797  -13.9806    0.0000 C   0  0
    1.9659  -14.6909    0.0000 C   0  0
    1.9625  -13.2634    0.0000 C   0  0
    1.5522  -13.9772    0.0000 O   0  0
  2  5  1  0
  1  3  2  0
  1  2  1  0
  1  4  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  1
  6 10  1  6
  7 11  1  1
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  1  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 28  4  1  6
 28 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 12 15  1  0
 14 16  1  0
 17 20  1  0
 23 26  1  0
 30 31  1  0
M  END
> <Source_Id>
C10597

> <Synonyms>
Harringtonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Harringtonine

> <Canonical_Smiles>
COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC

> <MMDid>
7587

> <Molecular_Formula>
C28H37NO9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.246834

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.2862   -0.9276    0.0000 C   0  0  2  0  0  0
   -0.4345   -0.5103    0.0000 C   0  0  1  0  0  0
    0.2759   -1.7552    0.0000 C   0  0  2  0  0  0
    1.0759   -0.6862    0.0000 C   0  0  1  0  0  0
   -1.1552   -0.9207    0.0000 C   0  0  2  0  0  0
   -0.4345    0.3172    0.0000 C   0  0
   -0.4414   -2.1690    0.0000 C   0  0
    1.0586   -2.0241    0.0000 C   0  0
    1.5517   -1.3621    0.0000 O   0  0
    1.4862    0.0379    0.0000 C   0  0
   -1.1586   -1.7517    0.0000 C   0  0  1  0  0  0
   -1.8690   -0.5103    0.0000 C   0  0
    0.2793    0.7345    0.0000 C   0  0
    1.4655   -2.7379    0.0000 O   0  0
   -1.8690   -2.1655    0.0000 C   0  0
   -2.5897   -0.9207    0.0000 C   0  0
    0.2793    1.5586    0.0000 C   0  0  1  0  0  0
   -2.5897   -1.7517    0.0000 C   0  0
    0.9931    1.9759    0.0000 N   0  0
   -0.4414    1.9655    0.0000 C   0  0
    0.9897    2.8034    0.0000 C   0  0  1  0  0  0
    1.7103    1.5621    0.0000 C   0  0
   -0.4448    2.7966    0.0000 C   0  0
    0.2724    3.2172    0.0000 C   0  0
    1.7000    3.2276    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  6
  6 13  2  0
  8 14  2  0
 11 15  1  1
 12 16  1  0
 17 13  1  6
 15 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  1
  7 11  1  0
  8  9  1  0
 16 18  1  0
 23 24  1  0
M  END
> <Source_Id>
C10598

> <Synonyms>
Himbacine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Himbacine

> <Canonical_Smiles>
C[C@@H]1CCC[C@@H](\C=C\[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)N1C

> <MMDid>
7588

> <Molecular_Formula>
C22H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.266779

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   13.1049  -15.3837    0.0000 C   0  0  2  0  0  0
   12.7911  -16.1458    0.0000 C   0  0
   13.9324  -15.3837    0.0000 C   0  0
   12.5152  -14.7975    0.0000 N   0  0
   11.9704  -16.2561    0.0000 C   0  0
   13.2945  -16.8044    0.0000 C   0  0
   14.5221  -14.7975    0.0000 C   0  0
   12.5152  -13.9699    0.0000 C   0  0
   11.6842  -14.7975    0.0000 C   0  0
   11.6531  -17.0217    0.0000 C   0  0
   12.9807  -17.5734    0.0000 C   0  0
   14.5221  -13.9699    0.0000 N   0  0
   15.2359  -15.2148    0.0000 O   0  0
   13.1049  -13.3837    0.0000 C   0  0
   12.1600  -17.6803    0.0000 C   0  0
   13.9324  -13.3837    0.0000 C   0  0
   15.2393  -13.5561    0.0000 C   0  0
   15.9566  -13.9665    0.0000 C   0  0
   16.6704  -13.5527    0.0000 C   0  0
   17.3842  -13.9596    0.0000 C   0  0
   18.1014  -13.5492    0.0000 N   0  0
   18.1014  -12.7182    0.0000 C   0  0
   18.6911  -14.1286    0.0000 C   0  0
   18.6911  -12.1320    0.0000 C   0  0
   17.3807  -12.3010    0.0000 O   0  0
   19.5186  -14.1286    0.0000 C   0  0
   19.5186  -12.1320    0.0000 C   0  0  1  0  0  0
   20.1083  -13.5492    0.0000 C   0  0
   19.8324  -11.3665    0.0000 C   0  0
   20.1083  -12.7182    0.0000 N   0  0
   20.6531  -11.2561    0.0000 C   0  0
   19.3290  -10.7079    0.0000 C   0  0
   20.8221  -12.2975    0.0000 C   0  0
   20.9738  -10.4906    0.0000 C   0  0
   19.6428   -9.9389    0.0000 C   0  0
   20.4669   -9.8320    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
 10 15  2  0
 12 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  1
 27 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  2  0
 34 36  2  0
 11 15  1  0
 14 16  1  0
 28 30  1  0
 35 36  1  0
M  END
> <Source_Id>
C10599

> <Synonyms>
Homaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homaline

> <Canonical_Smiles>
CN1CCCN(CCCCN2CCCN(C)[C@@H](CC2=O)c3ccccc3)C(=O)C[C@H]1c4ccccc4

> <MMDid>
7589

> <Molecular_Formula>
C30H42N4O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.330776

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.0483    0.2483    0.0000 C   0  0
   -0.5966   -0.2690    0.0000 O   0  0
   -0.2448    1.0172    0.0000 C   0  0
    0.7621   -0.1586    0.0000 C   0  0
   -1.2897    0.1828    0.0000 N   0  0
   -1.0690    0.9793    0.0000 C   0  0
    0.7621   -0.9828    0.0000 C   0  0
    1.4759    0.2552    0.0000 N   0  0
   -1.4931    1.7000    0.0000 O   0  0
    1.4759   -1.3966    0.0000 O   0  0
    0.1690   -1.5724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  2  0
  5  6  2  0
M  END
> <Source_Id>
C10600

> <Synonyms>
Ibotenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ibotenic acid

> <Canonical_Smiles>
NC(C(=O)O)c1onc(O)c1

> <MMDid>
7590

> <Molecular_Formula>
C5H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.032758

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    0.0000    0.5552    0.0000 C   0  0
   -0.0034   -0.2724    0.0000 C   0  0
    0.7207    0.9655    0.0000 O   0  0
   -0.7172    0.9690    0.0000 C   0  0
   -0.7172   -0.6897    0.0000 C   0  0
    0.7138   -0.6931    0.0000 C   0  0
    1.4345    0.5483    0.0000 C   0  0
   -1.4379    0.5552    0.0000 C   0  0
   -1.4379   -0.2724    0.0000 C   0  0
   -0.7241   -1.5207    0.0000 O   0  0
    1.4310   -0.2793    0.0000 C   0  0
    0.7034   -1.5207    0.0000 O   0  0
    2.1552    0.9552    0.0000 C   0  0
   -2.1586    0.9690    0.0000 O   0  0
   -2.1552   -0.6931    0.0000 C   0  0
    2.8655    0.5414    0.0000 C   0  0
    2.1586    1.7862    0.0000 C   0  0
   -2.1448   -1.5241    0.0000 N   0  0
   -2.9517   -0.4517    0.0000 C   0  0
    3.5862    0.9517    0.0000 C   0  0
    2.8759    2.2000    0.0000 C   0  0
   -2.9276   -1.7897    0.0000 C   0  0
   -1.4276   -1.9310    0.0000 C   0  0
   -3.4276   -1.1276    0.0000 C   0  0
    3.5897    1.7793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
  7 11  2  0
  8  9  1  0
 21 25  1  0
 22 24  1  0
M  END
> <Source_Id>
C10601

> <Synonyms>
Isoficine
 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-(1-methyl-2-pyrrolidinyl)-2-phenyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoficine

> <Canonical_Smiles>
CN1CCCC1c2c(O)cc3OC(=CC(=O)c3c2O)c4ccccc4

> <MMDid>
7591

> <Molecular_Formula>
C20H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.131409

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   -0.5897   -0.4793    0.0000 C   0  0
   -1.3069   -0.0621    0.0000 C   0  0
   -0.5931   -1.3069    0.0000 C   0  0
    0.1310   -0.0655    0.0000 O   0  0
   -1.3000    0.7690    0.0000 C   0  0
   -2.0276   -0.4793    0.0000 C   0  0
    0.1241   -1.7241    0.0000 C   0  0
   -1.3069   -1.7207    0.0000 C   0  0
    0.8448   -0.4862    0.0000 C   0  0
   -0.6276    1.2517    0.0000 C   0  0
   -1.9690    1.2552    0.0000 N   0  0
   -2.0276   -1.3069    0.0000 C   0  0
   -2.7483   -0.0621    0.0000 O   0  0
    0.8414   -1.3138    0.0000 C   0  0
    0.1138   -2.5483    0.0000 O   0  0
   -1.3138   -2.5483    0.0000 O   0  0
    1.5621   -0.0724    0.0000 C   0  0
   -0.8862    2.0414    0.0000 C   0  0
   -1.7138    2.0414    0.0000 C   0  0
    1.5517   -1.7241    0.0000 O   0  0
    2.2793   -0.4931    0.0000 C   0  0
    1.5655    0.7552    0.0000 C   0  0
   -0.3000    2.6345    0.0000 C   0  0
   -2.3069    2.6379    0.0000 O   0  0
    3.0000   -0.0793    0.0000 C   0  0
    2.2862    1.1655    0.0000 C   0  0
    3.0035    0.7517    0.0000 C   0  0
    3.7138    1.1690    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 14 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 19 24  2  0
 21 25  1  0
 22 26  2  0
 25 27  2  0
 27 28  1  0
  8 12  2  0
  9 14  2  0
 18 19  1  0
 26 27  1  0
M  END
> <Source_Id>
C10602

> <Synonyms>
Lilaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lilaline

> <Canonical_Smiles>
CC1CC(NC1=O)c2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)cc4)O

> <MMDid>
7592

> <Molecular_Formula>
C20H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.100504

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   12.7585   -8.6211    0.0000 C   0  0  2  0  0  0
   11.9316   -8.6384    0.0000 C   0  0
   13.0309   -9.4031    0.0000 C   0  0  2  0  0  0
   13.3033   -7.9935    0.0000 C   0  0
   12.5730   -7.8115    0.0000 C   0  0
   11.6944   -9.4342    0.0000 C   0  0
   11.3668   -8.0315    0.0000 C   0  0
   12.3764   -9.9059    0.0000 O   0  0
   13.8405   -9.5542    0.0000 C   0  0
   14.1164   -8.1522    0.0000 C   0  0
   13.1827   -7.2391    0.0000 C   0  0
   10.8848   -9.6197    0.0000 C   0  0
   10.5607   -8.2211    0.0000 C   0  0
   14.3811   -8.9342    0.0000 C   0  0
   12.8645   -6.4711    0.0000 C   0  0
   10.3158   -9.0135    0.0000 C   0  0
   10.1579   -7.5012    0.0000 C   0  0
   15.1880   -9.1480    0.0000 O   0  0
   13.4344   -5.7581    0.0000 N   0  0
   12.1557   -6.4260    0.0000 O   0  0
    9.3276   -7.5150    0.0000 C   0  0
   13.3004   -4.9970    0.0000 C   0  0
    8.9138   -6.7949    0.0000 C   0  0
   12.6871   -4.5307    0.0000 C   0  0
    9.3345   -6.0819    0.0000 N   0  0
    8.0766   -6.7880    0.0000 O   0  0
   11.8185   -4.6482    0.0000 C   0  0
    8.9172   -5.3585    0.0000 C   0  0
   11.4013   -5.3689    0.0000 C   0  0
    9.3379   -4.6413    0.0000 C   0  0
   10.5745   -5.3654    0.0000 N   0  0
   10.1682   -4.6447    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  2  0
  2  7  1  0
  3  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 17 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
  6  8  1  0
 10 14  1  0
 13 16  1  0
 31 32  1  0
M  END
> <Source_Id>
C10603

> <Synonyms>
Lunarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lunarine

> <Canonical_Smiles>
O=C1CC[C@@]23\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c4ccc(O[C@@H]2C1)c3c4

> <MMDid>
7593

> <Molecular_Formula>
C25H31N3O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.231457

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   -1.3069   -0.6586    0.0000 C   0  0
   -1.5724   -0.2207    0.0000 C   0  0
   -1.7276   -1.3828    0.0000 C   0  0
   -0.4655   -0.6586    0.0000 C   0  0
   -1.1483    0.5000    0.0000 C   0  0
   -2.4103   -0.2172    0.0000 C   0  0
   -1.3000   -2.1172    0.0000 C   0  0
   -2.5552   -1.3931    0.0000 O   0  0
   -0.0379   -1.3862    0.0000 C   0  0
   -1.5655    1.2310    0.0000 C   0  0
   -2.8207    0.5103    0.0000 C   0  0
   -2.8310   -0.9379    0.0000 O   0  0
   -0.4586   -2.1138    0.0000 C   0  0
   -2.9759   -2.1138    0.0000 C   0  0
    0.7931   -1.3862    0.0000 C   0  0
   -1.5586    2.0655    0.0000 C   0  0
   -2.4035    1.2345    0.0000 C   0  0
    1.2103   -0.6621    0.0000 C   0  0
   -0.8345    2.4759    0.0000 C   0  0
    2.0448   -0.6621    0.0000 C   0  0  1  0  0  0
   -0.1103    2.0621    0.0000 C   0  0  1  0  0  0
    2.4621    0.0621    0.0000 C   0  0
    2.4655   -1.3862    0.0000 O   0  0
    0.6138    2.4655    0.0000 C   0  0
   -0.1241    1.2276    0.0000 O   0  0
    2.0414    0.7828    0.0000 C   0  0  2  0  0  0
    2.0483   -2.1069    0.0000 C   0  0
    1.3345    2.0414    0.0000 C   0  0  2  0  0  0
    0.5931    0.8000    0.0000 C   0  0
    1.3241    1.2103    0.0000 N   0  0
    2.7690    1.1966    0.0000 C   0  0
    2.4690   -2.8345    0.0000 C   0  0
    1.2103   -2.1069    0.0000 O   0  0
    2.0552    2.4517    0.0000 C   0  0
    2.7759    2.0310    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  2  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
 21 19  1  1
 20 22  1  0
 20 23  1  1
 21 24  1  0
 21 25  1  0
 26 22  1  6
 23 27  1  0
 28 24  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  2  0
 28 34  1  0
 31 35  1  0
  9 13  1  0
 11 17  1  0
 28 30  1  0
 29 30  1  0
 34 35  1  0
M  END
> <Source_Id>
C10604

> <Synonyms>
Lythramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lythramine

> <Canonical_Smiles>
COc1ccc2CC[C@@H](C[C@H]3CCC[C@@H]4C[C@H](CCc5ccc(O)c(c5)c1c2)OCN34)OC(=O)C

> <MMDid>
7594

> <Molecular_Formula>
C29H37NO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.267174

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    6.2885  -11.7181    0.0000 N   0  0
    6.2850  -12.5457    0.0000 C   0  0  2  0  0  0
    5.5747  -11.3009    0.0000 C   0  0
    7.0747  -11.4629    0.0000 C   0  0
    5.5678  -12.9526    0.0000 C   0  0
    7.0747  -12.8043    0.0000 C   0  0
    4.8574  -11.7112    0.0000 C   0  0  1  0  0  0
    5.5678  -10.4733    0.0000 O   0  0
    7.5609  -12.1353    0.0000 C   0  0
    4.8540  -12.5353    0.0000 N   0  0
    5.5574  -13.7733    0.0000 O   0  0
    4.1471  -11.2974    0.0000 C   0  0
    3.4367  -11.7078    0.0000 C   0  0
    3.4367  -12.5319    0.0000 C   0  0
    2.7230  -11.2940    0.0000 C   0  0
    2.7230  -12.9457    0.0000 C   0  0
    2.0092  -11.7078    0.0000 C   0  0
    2.0092  -12.5319    0.0000 C   0  0
    1.2919  -12.9388    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  6  9  1  0
  7 10  1  0
 17 18  1  0
M  END
> <Source_Id>
C10605

> <Synonyms>
Maculosin
 Cyclo(L-Pro-L-Tyr)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maculosin

> <Canonical_Smiles>
Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1

> <MMDid>
7595

> <Molecular_Formula>
C14H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.116093

$$$$

  SciTegic01210910582D

 48 51  0  0  1  0            999 V2000
   23.2539  -19.8145    0.0000 C   0  0  2  0  0  0
   21.8496  -19.8203    0.0000 C   0  0  1  0  0  0
   23.9532  -21.0265    0.0000 C   0  0  2  0  0  0
   22.5606  -21.0324    0.0000 O   0  0
   23.9415  -18.5967    0.0000 C   0  0
   20.9461  -18.6083    0.0000 C   0  0  1  0  0  0
   25.3457  -21.0265    0.0000 C   0  0
   23.2598  -22.2270    0.0000 O   0  0
   20.9638  -17.0817    0.0000 C   0  0  2  0  0  0
   19.7519  -18.5967    0.0000 C   0  0
   26.0393  -19.8145    0.0000 C   0  0
   23.9591  -23.4389    0.0000 C   0  0
   22.1000  -16.4173    0.0000 C   0  0
   19.6995  -16.4699    0.0000 O   0  0
   27.4378  -19.8145    0.0000 N   0  0
   25.3283  -18.5967    0.0000 O   0  0
   25.3517  -23.4389    0.0000 C   0  0  1  0  0  0
   23.2539  -24.6510    0.0000 O   0  0
   22.1234  -15.0713    0.0000 C   0  0  2  0  0  0
   19.6995  -15.0713    0.0000 C   0  0
   28.1254  -18.6083    0.0000 C   0  0
   28.1254  -21.0208    0.0000 C   0  0
   26.0567  -24.6510    0.0000 N   0  0
   26.0509  -22.2210    0.0000 C   0  0
   23.3413  -14.3721    0.0000 C   0  0  1  0  0  0
   20.9174  -14.3663    0.0000 N   0  0
   22.1119  -13.5271    0.0000 O   0  0
   18.4874  -14.3663    0.0000 O   0  0
   28.1544  -17.2215    0.0000 C   0  0
   29.3256  -19.3250    0.0000 C   0  0
   27.4494  -24.6510    0.0000 C   0  0
   25.3457  -25.8630    0.0000 C   0  0
   24.5534  -15.0771    0.0000 C   0  0
   23.3296  -12.9619    0.0000 O   0  0
   29.3723  -16.5339    0.0000 C   0  0
   30.6135  -18.6491    0.0000 C   0  0
   29.3140  -20.7235    0.0000 Cl  0  0
   28.1487  -25.8630    0.0000 C   0  0
   28.1370  -23.4332    0.0000 O   0  0
   25.7712  -14.3895    0.0000 C   0  0
   24.5417  -12.2569    0.0000 C   0  0
   30.5668  -17.2565    0.0000 C   0  0
   29.3899  -15.1354    0.0000 C   0  0
   31.7497  -19.3426    0.0000 O   0  0
   26.9775  -15.1004    0.0000 C   0  0
   28.1894  -14.4245    0.0000 C   0  0
   32.9617  -18.6433    0.0000 C   0  0
   28.1837  -13.0202    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  6
  6  9  1  0
  6 10  1  6
  7 11  1  0
  8 12  1  0
  9 13  1  1
  9 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  1  0
 17 23  1  0
 17 24  1  6
 19 25  1  0
 19 26  1  0
 19 27  1  6
 20 28  2  0
 21 29  2  0
 21 30  1  0
 23 31  1  0
 23 32  1  0
 25 33  1  0
 25 34  1  6
 29 35  1  0
 30 36  2  0
 30 37  1  0
 31 38  1  0
 31 39  2  0
 33 40  2  0
 34 41  1  0
 35 42  2  0
 35 43  1  0
 36 44  1  0
 40 45  1  0
 43 46  1  0
 44 47  1  0
 46 48  1  0
  2  4  1  1
 20 26  1  0
 36 42  1  0
 45 46  2  0
M  END
> <Source_Id>
C10606
LMPK04000017

> <Synonyms>
Maytansine
LMPK04000017

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Maytansine

> <Canonical_Smiles>
CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4

> <MMDid>
7596

> <Molecular_Formula>
C34H46ClN3O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.28717471

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   -0.0379   -0.4379    0.0000 C   0  0
   -0.0379    0.3897    0.0000 C   0  0
   -0.7517   -0.8517    0.0000 C   0  0
    0.6759   -0.8517    0.0000 N   0  0
   -0.7517    0.8069    0.0000 C   0  0
    0.6759    0.8069    0.0000 O   0  0
   -1.4724   -0.4379    0.0000 C   0  0  2  0  0  0
    1.3931   -0.4379    0.0000 C   0  0
   -1.4724    0.3897    0.0000 C   0  0
   -0.7621    1.6379    0.0000 O   0  0
    0.6724    1.6379    0.0000 C   0  0
   -2.1897   -0.8483    0.0000 C   0  0
   -1.4759   -1.2690    0.0000 O   0  0
    2.1103   -0.8517    0.0000 C   0  0
    1.3931    0.3862    0.0000 C   0  0
   -2.9069   -0.4345    0.0000 O   0  0
    2.8241   -0.4379    0.0000 O   0  0
    2.1103    0.8034    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
  8 14  1  0
  8 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
  7  9  1  0
M  END
> <Source_Id>
C10607

> <Synonyms>
Mycosporine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycosporine

> <Canonical_Smiles>
COC1=C(C[C@@](O)(CO)CC1=O)NC(CO)CO

> <MMDid>
7597

> <Molecular_Formula>
C11H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.121239

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   10.2357   -6.7775    0.0000 N   0  0
   10.2357   -7.6051    0.0000 C   0  0  1  0  0  0
    9.5253   -6.3568    0.0000 C   0  0  2  0  0  0
   10.9495   -6.3671    0.0000 C   0  0
    9.5253   -8.0154    0.0000 C   0  0
   10.9495   -8.0120    0.0000 C   0  0  2  0  0  0
    8.8046   -6.7740    0.0000 C   0  0
    9.5288   -5.5326    0.0000 C   0  0
   11.6598   -6.7913    0.0000 C   0  0
    8.8046   -7.6051    0.0000 C   0  0
   10.9495   -8.8361    0.0000 C   0  0
   11.6667   -7.5947    0.0000 O   0  0
   10.2426   -5.1223    0.0000 C   0  0
   12.3770   -6.3844    0.0000 C   0  0
   11.6667   -9.2533    0.0000 C   0  0
   10.9598   -5.5395    0.0000 N   0  0
   10.2357   -4.2913    0.0000 O   0  0
   13.1736   -6.6154    0.0000 N   0  0
   11.6805   -5.1361    0.0000 C   0  0
   13.6426   -5.9257    0.0000 C   0  0
   12.3495   -5.5533    0.0000 C   0  0
   13.1288   -5.2706    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  8 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  7 10  2  0
 21 22  1  0
M  END
> <Source_Id>
C10608

> <Synonyms>
Palustrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Palustrine

> <Canonical_Smiles>
CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN12

> <MMDid>
7598

> <Molecular_Formula>
C17H31N3O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.241627

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   -0.3103   -0.2724    0.0000 C   0  0
   -1.0276    0.1414    0.0000 C   0  0
   -0.3172   -1.1000    0.0000 C   0  0
    0.4069    0.1379    0.0000 O   0  0
   -1.0207    0.9724    0.0000 C   0  0
   -1.7483   -0.2724    0.0000 C   0  0
   -1.0276   -1.5172    0.0000 C   0  0
    0.4000   -1.5207    0.0000 C   0  0
    1.1241   -0.2793    0.0000 C   0  0
   -1.6897    1.4621    0.0000 N   0  0
   -0.3483    1.4586    0.0000 C   0  0
   -1.7483   -1.1000    0.0000 C   0  0
   -2.4655    0.1414    0.0000 O   0  0
   -1.0345   -2.3483    0.0000 O   0  0
    1.1207   -1.1069    0.0000 C   0  0
    0.3931   -2.3483    0.0000 O   0  0
    1.8448    0.1310    0.0000 C   0  0
   -1.4310    2.2483    0.0000 C   0  0
   -2.4103    1.0483    0.0000 C   0  0
   -0.6034    2.2483    0.0000 C   0  0
   -2.4621   -1.5172    0.0000 O   0  0
    2.5586   -0.2862    0.0000 C   0  0
    1.8483    0.9586    0.0000 C   0  0
   -3.1793   -1.1000    0.0000 C   0  0
    3.2793    0.1241    0.0000 C   0  0
    2.5690    1.3724    0.0000 C   0  0
    3.2828    0.9517    0.0000 C   0  0
    3.9931    1.3724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 17 22  2  0
 17 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  2  0
 25 27  2  0
 27 28  1  0
  7 12  2  0
  9 15  2  0
 18 20  1  0
 26 27  1  0
M  END
> <Source_Id>
C10609

> <Synonyms>
Phyllospadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phyllospadine

> <Canonical_Smiles>
COc1c(O)c(C2CCCN2C)c3OC(=CC(=O)c3c1O)c4ccc(O)cc4

> <MMDid>
7599

> <Molecular_Formula>
C21H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.136889

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   20.7095   -3.6305    0.0000 C   0  0  1  0  0  0
   19.8853   -3.5926    0.0000 C   0  0  2  0  0  0
   21.4233   -4.0546    0.0000 C   0  0
   21.0026   -2.8546    0.0000 C   0  0
   19.1715   -4.0029    0.0000 C   0  0  2  0  0  0
   19.6716   -2.7926    0.0000 C   0  0
   22.1424   -3.6344    0.0000 C   0  0
   20.3578   -2.3374    0.0000 O   0  0
   18.4612   -3.5857    0.0000 C   0  0
   19.1647   -4.8374    0.0000 O   0  0
   18.9543   -2.3788    0.0000 O   0  0
   22.9654   -3.6065    0.0000 N   0  0
   21.8475   -2.8570    0.0000 C   0  0
   18.4612   -2.7546    0.0000 C   0  0
   17.7440   -4.0029    0.0000 C   0  0
   23.1902   -2.8053    0.0000 C   0  0
   23.5147   -4.2347    0.0000 C   0  0
   22.4978   -2.3435    0.0000 N   0  0
   17.7440   -2.3374    0.0000 C   0  0
   17.0302   -3.5857    0.0000 C   0  0
   17.0302   -2.7546    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  2  0
  7 12  1  0
  7 13  2  0
  9 14  1  0
  9 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 19 21  1  0
  6  8  1  0
 16 18  2  0
 20 21  2  0
M  END
> <Source_Id>
C10610

> <Synonyms>
Pilosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pilosine

> <Canonical_Smiles>
Cn1cncc1C[C@H]2COC(=O)[C@H]2[C@@H](O)c3ccccc3

> <MMDid>
7600

> <Molecular_Formula>
C16H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.131743

$$$$

  SciTegic01210910582D

 27 27  0  0  0  0            999 V2000
    7.4591   -4.3924    0.0000 C   0  0
    7.4651   -3.5648    0.0000 C   0  0
    8.1751   -4.8059    0.0000 N   0  0
    6.7475   -4.8099    0.0000 C   0  0
    8.1837   -3.1507    0.0000 C   0  0
    8.8902   -4.3953    0.0000 C   0  0
    8.8928   -3.5677    0.0000 N   0  0
    8.1827   -2.3231    0.0000 O   0  0
    9.6095   -4.8088    0.0000 C   0  0
    9.6078   -3.1501    0.0000 C   0  0
   10.3281   -4.3947    0.0000 C   0  0
   10.3273   -3.5671    0.0000 C   0  0
   11.0440   -4.8048    0.0000 N   0  0
   11.0354   -3.1462    0.0000 C   0  0
   11.7626   -4.3837    0.0000 C   0  0
   11.7583   -3.5596    0.0000 N   0  0
   12.5501   -4.6314    0.0000 C   0  0
   12.5431   -3.3003    0.0000 C   0  0
   13.0294   -3.9599    0.0000 C   0  0
    6.7533   -5.6349    0.0000 C   0  0
    7.4706   -6.0424    0.0000 C   0  0
    8.1822   -5.6249    0.0000 C   0  0
    8.8995   -6.0324    0.0000 C   0  0
    8.9053   -6.8574    0.0000 C   0  0
    9.6226   -7.2649    0.0000 C   0  0
   10.3342   -6.8474    0.0000 C   0  0
   10.3284   -6.0224    0.0000 C   0  0
  6  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
  4 20  1  0
  1  2  1  0
 20 21  1  0
  1  3  1  0
 21 22  1  0
  1  4  1  0
 22 23  1  0
  2  5  1  0
 23 24  1  0
  3  6  1  0
 24 25  1  0
  5  7  1  0
 25 26  1  0
  5  8  2  0
 26 27  1  0
M  END
> <Source_Id>
C10611

> <Synonyms>
Pithecolobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pithecolobine

> <Canonical_Smiles>
CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1

> <MMDid>
7601

> <Molecular_Formula>
C22H46N4O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.367161

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -1.7207   -0.2345    0.0000 C   0  0
   -2.5035   -0.5172    0.0000 C   0  0
   -1.0172   -0.6655    0.0000 N   0  0
   -1.6931    0.5966    0.0000 C   0  0
   -2.7655   -1.3069    0.0000 C   0  0
   -3.0552    0.1000    0.0000 C   0  0
   -0.9103   -1.4897    0.0000 C   0  0
   -0.2966   -0.2724    0.0000 C   0  0
   -0.9655    0.9862    0.0000 C   0  0
   -2.3103   -2.0000    0.0000 C   0  0
   -3.5759   -1.4759    0.0000 C   0  0
   -3.8690   -0.0655    0.0000 C   0  0
   -1.4862   -2.0862    0.0000 C   0  0
   -0.1207   -1.6965    0.0000 O   0  0
    0.4034   -0.7103    0.0000 C   0  0
   -0.2655    0.5517    0.0000 N   0  0
   -4.1276   -0.8552    0.0000 C   0  0
    1.1276   -0.3276    0.0000 C   0  0
    0.4621    0.9379    0.0000 C   0  0
    1.9069   -0.6138    0.0000 C   0  0
    1.1621    0.5000    0.0000 C   0  0
    0.4552    1.7655    0.0000 O   0  0
    2.4207    0.0379    0.0000 N   0  0
    1.9586    0.7241    0.0000 C   0  0
    2.7517    0.9448    0.0000 C   0  0
    3.4655    0.5310    0.0000 C   0  0
    2.7517    1.7655    0.0000 C   0  0
    4.1759    0.9414    0.0000 C   0  0
    3.4655    2.1793    0.0000 C   0  0
    4.1793    1.7655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 11 17  2  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 10 13  2  0
 12 17  1  0
 23 24  1  0
 29 30  1  0
M  END
> <Source_Id>
C10612

> <Synonyms>
Pleurostyline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pleurostyline

> <Canonical_Smiles>
O=C1CC(NCCCCN2C(CCN1)c3ccccc3C=CC2=O)c4ccccc4

> <MMDid>
7602

> <Molecular_Formula>
C25H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.225977

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    1.0414   -0.4103    0.0000 C   0  0
    1.0379    0.4207    0.0000 C   0  0
    0.3241   -0.8276    0.0000 C   0  0
    1.6276   -0.9931    0.0000 C   0  0
    0.3172    0.8310    0.0000 C   0  0
    1.6276    1.0103    0.0000 C   0  0
   -0.4000   -0.4138    0.0000 C   0  0
    0.3207   -1.6517    0.0000 O   0  0
    2.4552   -0.9931    0.0000 O   0  0
   -0.4034    0.4172    0.0000 C   0  0
    2.4552    1.0103    0.0000 N   0  0
    1.0345    1.5966    0.0000 O   0  0
   -1.1138   -0.8241    0.0000 C   0  0
   -0.3931   -2.0621    0.0000 C   0  0
    3.0448   -0.4069    0.0000 C   0  0
   -1.1138    0.8276    0.0000 O   0  0
    3.0448    0.4207    0.0000 C   0  0
   -1.8310    0.4138    0.0000 C   0  0
   -2.5483    0.8241    0.0000 C   0  0
   -3.2655    0.4103    0.0000 C   0  0
   -3.9828    0.8172    0.0000 C   0  0
   -3.2690   -0.4207    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
  7 10  1  0
 15 17  1  0
M  END
> <Source_Id>
C10613

> <Synonyms>
Porritoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Porritoxin

> <Canonical_Smiles>
COc1c(C)c(OCC=C(C)C)cc2C(=O)NCCOCc12

> <MMDid>
7603

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910582D

 16 19  0  0  1  0            999 V2000
   10.7708   -6.5834    0.0000 C   0  0
   11.0234   -5.8076    0.0000 C   0  0
   10.3583   -5.3250    0.0000 C   0  0
    9.6974   -5.8076    0.0000 O   0  0
    9.9500   -6.5834    0.0000 C   0  0  2  0  0  0
   10.3583   -4.5083    0.0000 O   0  0
    7.7083   -6.8333    0.0000 C   0  0
    7.7083   -7.6500    0.0000 C   0  0
    8.4162   -8.0583    0.0000 C   0  0
    8.4162   -6.4250    0.0000 C   0  0
    9.1199   -6.8333    0.0000 C   0  0  1  0  0  0
    9.1208   -7.6506    0.0000 N   0  0
    9.9021   -7.9007    0.0000 C   0  0  2  0  0  0
   10.7288   -7.9059    0.0000 C   0  0
   11.2196   -7.2854    0.0000 C   0  0
   10.3752   -7.2402    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 11 10  1  6
 10  7  1  0
  5  1  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
  5 11  1  0
  1  2  2  0
 13 14  1  0
  2  3  1  0
  1 15  1  0
 14 15  2  0
  5 16  1  6
  3  4  1  0
 13 16  1  6
  4  5  1  0
M  END
> <Source_Id>
C10614

> <Synonyms>
Securinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Securinine

> <Canonical_Smiles>
O=C1O[C@@]23C[C@@H](C=CC2=C1)N4CCCC[C@H]34

> <MMDid>
7604

> <Molecular_Formula>
C13H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.110279

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    0.3759    0.3310    0.0000 C   0  0  3  0  0  0
   -0.4103    0.0862    0.0000 C   0  0
    0.8517   -0.3345    0.0000 O   0  0
    1.1655    0.5483    0.0000 N   0  0
   -0.0793    1.0241    0.0000 C   0  0
   -0.4172   -0.7379    0.0000 C   0  0
   -1.1276    0.5034    0.0000 C   0  0
    0.3690   -1.0000    0.0000 C   0  0
    1.2069    1.3724    0.0000 C   0  0
    1.8793    0.1379    0.0000 C   0  0
    0.4379    1.6690    0.0000 C   0  0
   -1.1276   -1.1552    0.0000 C   0  0
   -1.8483    0.0897    0.0000 C   0  0
    0.5759   -1.7931    0.0000 O   0  0
   -1.8483   -0.7379    0.0000 C   0  0
  1  2  1  0
  1  3  1  4
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
 12 15  2  0
  6  8  1  0
  9 11  1  0
 13 15  1  0
M  END
> <Source_Id>
C10615

> <Synonyms>
Shihunine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Shihunine

> <Canonical_Smiles>
CN1CCCC12OC(=O)c3ccccc23

> <MMDid>
7605

> <Molecular_Formula>
C12H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.094629

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    6.9253  -11.3252    0.0000 C   0  0
    6.5084  -12.0371    0.0000 C   0  0
    6.9180  -12.7591    0.0000 C   0  0
    7.7408  -12.7629    0.0000 C   0  0
    2.3405  -12.7289    0.0000 C   0  0
    3.1632  -12.7462    0.0000 C   0  0
    3.5917  -12.0370    0.0000 C   0  0
    3.1932  -11.3148    0.0000 C   0  0
    5.4666  -12.8250    0.0000 C   0  0  1  0  0  0
    5.7234  -12.0409    0.0000 C   0  0  1  0  0  0
    5.0542  -11.5541    0.0000 O   0  0
    4.3891  -12.0409    0.0000 C   0  0  2  0  0  0
    4.6416  -12.8250    0.0000 C   0  0  2  0  0  0
    1.9385  -12.0004    0.0000 C   0  0
    2.3695  -11.2957    0.0000 C   0  0
    1.8324  -10.6721    0.0000 O   0  0
    1.0738  -10.9848    0.0000 C   0  0
    1.1351  -11.8082    0.0000 O   0  0
    7.7518  -11.3312    0.0000 C   0  0
    8.1600  -12.0475    0.0000 C   0  0
    8.9674  -11.8848    0.0000 O   0  0
    9.0539  -11.0654    0.0000 C   0  0
    8.3027  -10.7216    0.0000 O   0  0
    5.9841  -13.5305    0.0000 C   0  0
    4.0883  -13.4904    0.0000 C   0  0
 10  2  1  1
 12  7  1  6
  3  4  2  0
 14  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8 15  1  0
  4 20  1  0
 19  1  1  0
  1  2  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  2  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 24  1  6
 12 13  1  0
 13 25  1  1
 13  9  1  0
M  END
> <Source_Id>
C10616

> <Synonyms>
(+)-Galbacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Galbacin

> <Canonical_Smiles>
C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c2ccc3OCOc3c2)c4ccc5OCOc5c4

> <MMDid>
7606

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    1.2793   -0.0069    0.0000 C   0  0  2  0  0  0
    0.7966   -0.6793    0.0000 N   0  0
    0.7793    0.6586    0.0000 C   0  0
    1.6828   -0.7207    0.0000 S   0  0
    2.1000   -0.0828    0.0000 C   0  0
    0.0069   -0.4414    0.0000 C   0  0  1  0  0  0
    1.1414   -1.4310    0.0000 C   0  0
   -0.0069    0.3862    0.0000 C   0  0  2  0  0  0
    1.9655   -1.5103    0.0000 C   0  0  2  0  0  0
    2.4448   -0.8345    0.0000 N   0  0
    2.5069    0.6414    0.0000 O   0  0
   -0.7793   -0.7069    0.0000 C   0  0
    0.7241   -2.1483    0.0000 O   0  0
   -0.8000    0.6379    0.0000 C   0  0  1  0  0  0
   -0.0138    1.2207    0.0000 O   0  0
    2.3793   -2.2207    0.0000 C   0  0
    3.2690   -0.8310    0.0000 C   0  0
   -1.2759   -0.0414    0.0000 C   0  0  2  0  0  0
   -0.8103    1.4655    0.0000 O   0  0
    3.2034   -2.2207    0.0000 O   0  0
   -1.7414    0.6448    0.0000 C   0  0
   -1.7862   -0.6966    0.0000 O   0  0
   -0.3966    2.1793    0.0000 C   0  0
   -2.5379    0.4138    0.0000 C   0  0
   -1.3345    1.3655    0.0000 O   0  0
   -2.5655   -0.4138    0.0000 C   0  0  1  0  0  0
    0.4276    2.1793    0.0000 C   0  0
   -0.9897    2.7690    0.0000 O   0  0
   -3.1345    1.0069    0.0000 C   0  0
   -3.3724    0.4207    0.0000 C   0  0
   -3.1586   -0.9966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  5 11  2  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  8 15  1  1
  9 16  1  0
 10 17  1  0
 12 18  1  0
 14 19  1  1
 16 20  1  0
 18 21  1  1
 18 22  1  6
 19 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  1  0
 23 28  2  0
 24 29  1  0
 24 30  1  0
 26 31  1  6
  6  8  1  0
  7  9  1  0
  9 10  1  0
 14 18  1  0
 24 26  1  0
M  END
> <Source_Id>
C10617

> <Synonyms>
Sirodesmin H

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sirodesmin H

> <Canonical_Smiles>
C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(=O)C)C(=O)N5C)C(=O)C1(C)C

> <MMDid>
7607

> <Molecular_Formula>
C20H26N2O8S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.140989

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    1.0966    0.8414    0.0000 C   0  0  1  0  0  0
    1.0862    0.0138    0.0000 N   0  0
    0.3103    1.1035    0.0000 C   0  0  1  0  0  0
    1.8172    1.2483    0.0000 C   0  0
    1.5000    0.1276    0.0000 S   0  0
    0.3000   -0.2379    0.0000 C   0  0  2  0  0  0
    1.7966   -0.4034    0.0000 C   0  0
   -0.1828    0.4345    0.0000 C   0  0  1  0  0  0
    0.3034    1.9345    0.0000 O   0  0
    2.5241    0.8276    0.0000 N   0  0
    1.8103    2.0793    0.0000 O   0  0
    2.0966    0.7241    0.0000 S   0  0
   -0.1897   -0.9034    0.0000 N   0  0
    2.5172    0.0000    0.0000 C   0  0  2  0  0  0
    1.7862   -1.2310    0.0000 O   0  0
   -0.9724    0.1862    0.0000 C   0  0
   -0.6034    1.1586    0.0000 O   0  0
    3.3207    1.0517    0.0000 C   0  0
   -0.9759   -0.6414    0.0000 C   0  0
   -0.1966   -1.7310    0.0000 C   0  0
    3.2310   -0.4103    0.0000 C   0  0
   -1.6862    0.6000    0.0000 C   0  0
   -1.6862   -1.0552    0.0000 C   0  0
   -2.4069    0.1897    0.0000 C   0  0
   -2.4069   -0.6414    0.0000 C   0  0
   -1.6897   -1.8828    0.0000 O   0  0
   -3.1241    0.6000    0.0000 Cl  0  0
   -3.1207   -1.0552    0.0000 O   0  0
   -2.4069   -2.2897    0.0000 C   0  0
   -3.8379   -0.6414    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  6  2  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  0
  8 17  1  6
 10 18  1  0
 13 19  1  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
 19 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 28 30  1  0
  6  8  1  0
 10 14  1  0
 14 12  1  6
 16 19  2  0
 24 25  1  0
M  END
> <Source_Id>
C10618

> <Synonyms>
Sporidesmin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sporidesmin

> <Canonical_Smiles>
COc1c(Cl)cc2c(N(C)[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]23O)C(=O)N5C)c1OC

> <MMDid>
7608

> <Molecular_Formula>
C18H20ClN3O6S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.04820671

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   15.3377   -5.3973    0.0000 C   0  0
   16.0555   -4.9785    0.0000 C   0  0  2  0  0  0
   15.3540   -6.2141    0.0000 C   0  0
   14.6196   -4.9859    0.0000 C   0  0
   16.0504   -4.1469    0.0000 C   0  0
   16.7730   -5.3822    0.0000 O   0  0
   14.6457   -6.6353    0.0000 C   0  0  1  0  0  0
   14.6115   -4.1562    0.0000 C   0  0  1  0  0  0
   15.3263   -3.7390    0.0000 C   0  0  1  0  0  0
   17.4843   -4.9591    0.0000 C   0  0
   13.9252   -6.2334    0.0000 C   0  0  1  0  0  0
   14.6508   -7.4669    0.0000 O   0  0
   13.8940   -3.7525    0.0000 C   0  0
   14.5959   -3.3270    0.0000 C   0  0
   15.3136   -2.9081    0.0000 O   0  0
   18.2036   -5.3658    0.0000 C   0  0  1  0  0  0
   17.4656   -4.1317    0.0000 O   0  0
   13.9189   -5.4066    0.0000 C   0  0
   13.2151   -6.6518    0.0000 C   0  0
   13.9395   -7.8899    0.0000 C   0  0
   13.1856   -4.1738    0.0000 C   0  0  1  0  0  0
   13.8782   -2.9233    0.0000 O   0  0
   18.9060   -4.9480    0.0000 C   0  0  2  0  0  0
   18.2099   -6.1926    0.0000 O   0  0
   13.1996   -4.9999    0.0000 C   0  0
   13.8985   -4.5763    0.0000 C   0  0
   14.6335   -5.8121    0.0000 C   0  0
   12.4958   -6.2450    0.0000 C   0  0  1  0  0  0
   13.9500   -8.7102    0.0000 C   0  0
   13.2137   -7.4790    0.0000 O   0  0
   12.4556   -3.7694    0.0000 O   0  0
   18.8932   -4.1171    0.0000 C   0  0
   19.6265   -5.3500    0.0000 N   0  0
   12.4866   -5.4201    0.0000 C   0  0
   11.7875   -6.6663    0.0000 O   0  0
   19.6045   -3.6940    0.0000 C   0  0
   18.1680   -3.7139    0.0000 C   0  0
   20.3378   -4.9269    0.0000 C   0  0
   19.6316   -6.1815    0.0000 C   0  0
   11.7578   -5.0109    0.0000 C   0  0
   19.5936   -2.8661    0.0000 C   0  0
   18.1582   -2.8812    0.0000 C   0  0
   18.8695   -2.4582    0.0000 C   0  0
   11.0677   -6.2631    0.0000 C   0  0
   10.3587   -6.6848    0.0000 C   0  0
   11.0570   -5.4381    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  6
  8 13  1  0
  8 14  1  1
  9 15  1  1
 10 16  1  0
 10 17  2  0
 11 18  1  0
 11 19  1  6
 12 20  1  0
 13 21  1  0
 13 22  2  0
 16 23  1  0
 16 24  1  1
 18 25  1  0
 18 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 20 30  2  0
 21 31  1  1
 23 32  1  0
 23 33  1  6
 25 34  2  0
 28 35  1  6
 32 36  1  0
 32 37  2  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 36 41  2  0
 37 42  1  0
 41 43  1  0
  8  9  1  0
 21 25  1  0
 28 34  1  0
 42 43  2  0
 35 44  1  0
  1  2  1  0
 44 45  1  0
  1  3  2  0
 44 46  2  0
M  END
> <Source_Id>
C10619

> <Synonyms>
Taxine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxine A

> <Canonical_Smiles>
CN(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C/C/1=C\[C@H](OC(=O)C)[C@@H]3C[C@H](OC(=O)C)C(=C([C@@H](O)C2=O)C3(C)C)C)c4ccccc4

> <MMDid>
7609

> <Molecular_Formula>
C35H47NO10

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.319999

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   -0.4897   -0.5862    0.0000 C   0  0
   -0.4897    0.2448    0.0000 C   0  0
    0.2241   -1.0035    0.0000 C   0  0
   -1.2103   -0.9931    0.0000 C   0  0
    0.2310    0.6586    0.0000 C   0  0
   -1.2138    0.6586    0.0000 C   0  0
    0.9448   -0.5862    0.0000 C   0  0
    0.2207   -1.8310    0.0000 C   0  0
   -1.2172   -1.8207    0.0000 C   0  0
   -1.9276   -0.5724    0.0000 O   0  0
    0.9517    0.2414    0.0000 C   0  0
    0.2310    1.4931    0.0000 C   0  0
   -1.2138    1.4931    0.0000 C   0  0
    1.6552   -1.0069    0.0000 C   0  0
   -0.5034   -2.2414    0.0000 C   0  0
   -1.9345   -2.2379    0.0000 O   0  0
   -2.6517   -0.9793    0.0000 C   0  0
    1.6690    0.6483    0.0000 C   0  0
   -0.4897    1.9069    0.0000 C   0  0
   -1.9310    1.9069    0.0000 O   0  0
    2.3724   -0.5966    0.0000 N   0  0
   -2.6552   -1.8207    0.0000 C   0  0
    2.3828    0.2241    0.0000 C   0  0  1  0  0  0
   -0.4931    2.7379    0.0000 O   0  0
   -2.6517    1.4966    0.0000 C   0  0
    3.1517   -0.8586    0.0000 C   0  0
    3.1655    0.4690    0.0000 C   0  0
    0.2276    3.1552    0.0000 C   0  0
    3.6414   -0.2000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
 23 18  1  6
 19 24  1  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
 24 28  1  0
 26 29  1  0
  7 11  2  0
  9 15  1  0
 13 19  1  0
 21 23  1  0
 27 29  1  0
M  END
> <Source_Id>
C10620

> <Synonyms>
(-)-Tylocrebrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Tylocrebrine

> <Canonical_Smiles>
COc1ccc2c3CN4CCC[C@H]4Cc3c5cc(OC)c(OC)cc5c2c1OC

> <MMDid>
7610

> <Molecular_Formula>
C24H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.194009

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   12.9209   -8.5674    0.0000 C   0  0
   12.9554   -7.7529    0.0000 C   0  0
   12.1203   -8.8156    0.0000 C   0  0
   13.5037   -9.1087    0.0000 C   0  0
   13.5561   -7.1728    0.0000 C   0  0
   12.2030   -7.5487    0.0000 C   0  0
   11.8685   -9.5819    0.0000 C   0  0
   11.3988   -8.4811    0.0000 O   0  0
   13.2140   -9.9543    0.0000 C   0  0
   14.3044   -9.1467    0.0000 C   0  0
   13.3485   -6.3618    0.0000 C   0  0
   14.3569   -7.1315    0.0000 C   0  0
   11.9547   -6.7066    0.0000 C   0  0
   11.4023   -7.9357    0.0000 O   0  0
   12.4547  -10.1723    0.0000 C   0  0
   11.1230   -9.9578    0.0000 O   0  0
   10.6843   -8.8605    0.0000 C   0  0
   14.8155   -8.6087    0.0000 C   0  0  2  0  0  0
   12.5478   -6.1342    0.0000 C   0  0
   14.8155   -7.6805    0.0000 C   0  0  1  0  0  0
   11.1471   -6.4962    0.0000 O   0  0
   10.5981   -7.5073    0.0000 C   0  0
   12.0823  -10.9143    0.0000 O   0  0
   11.2574  -10.7826    0.0000 C   0  0
   15.4920   -9.0674    0.0000 C   0  0
   12.3513   -5.3232    0.0000 O   0  0
   15.5989   -7.3866    0.0000 C   0  0
   10.9222   -5.6921    0.0000 C   0  0
   11.5505   -5.0879    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  2  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 18 25  1  6
 19 26  1  0
 20 27  1  6
 21 28  1  0
 26 29  1  0
  9 15  1  0
 13 19  1  0
 18 20  1  0
 23 24  1  0
M  END
> <Source_Id>
C10621

> <Synonyms>
Gomisin L1 methyl ether
 Rubschisandrin
 (-)-gamma-Schizandrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gomisin L1 methyl ether

> <Canonical_Smiles>
COc1cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC

> <MMDid>
7611

> <Molecular_Formula>
C23H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.18859

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   13.6463   -7.1086    0.0000 C   0  0
   13.2292   -7.8246    0.0000 C   0  0
   13.6386   -8.5468    0.0000 C   0  0
   14.4656   -8.5509    0.0000 C   0  0
   14.8869   -7.8349    0.0000 C   0  0
   14.4770   -7.1148    0.0000 C   0  0
    9.0510   -7.1128    0.0000 C   0  0
    8.6381   -7.8337    0.0000 C   0  0
    9.0601   -8.5510    0.0000 C   0  0
    9.8871   -8.5454    0.0000 C   0  0
   10.2958   -7.8246    0.0000 C   0  0
    9.8817   -7.1093    0.0000 C   0  0
   12.1875   -8.6168    0.0000 C   0  0  2  0  0  0
   12.4443   -7.8284    0.0000 C   0  0  2  0  0  0
   11.7708   -7.3375    0.0000 O   0  0
   11.0974   -7.8284    0.0000 C   0  0  1  0  0  0
   11.3583   -8.6168    0.0000 C   0  0  1  0  0  0
    8.6309   -6.3962    0.0000 O   0  0
    7.8090   -7.8385    0.0000 O   0  0
    8.6481   -9.2723    0.0000 O   0  0
   14.8992   -6.3994    0.0000 O   0  0
   15.7160   -7.8408    0.0000 O   0  0
   14.8782   -9.2718    0.0000 O   0  0
    7.8190   -9.2777    0.0000 C   0  0
    7.8018   -6.4002    0.0000 C   0  0
   15.7073   -9.2765    0.0000 C   0  0
   15.7283   -6.4058    0.0000 C   0  0
   12.6383   -9.2639    0.0000 C   0  0
   10.8800   -9.3071    0.0000 C   0  0
    7.3924   -7.1264    0.0000 C   0  0
   16.1336   -7.1292    0.0000 C   0  0
 14  2  1  6
  4  5  1  0
  7 18  1  0
  5  6  2  0
  8 19  1  0
  7  8  1  0
  9 20  1  0
  8  9  2  0
  6 21  1  0
  9 10  1  0
  5 22  1  0
 10 11  2  0
  4 23  1  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 20 24  1  0
  1  2  2  0
 18 25  1  0
  2  3  1  0
  3  4  2  0
 23 26  1  0
 13 14  1  0
 21 27  1  0
 14 15  1  0
 15 16  1  0
 13 28  1  1
 16 17  1  0
 17 29  1  6
 17 13  1  0
 19 30  1  0
 16 11  1  1
 22 31  1  0
M  END
> <Source_Id>
C10622

> <Synonyms>
Grandisin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Grandisin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2O[C@@H]([C@@H](C)[C@@H]2C)c3cc(OC)c(OC)c(OC)c3

> <MMDid>
7612

> <Molecular_Formula>
C24H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.214805

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   -0.5793    0.4138    0.0000 C   0  0
    0.1379    0.8172    0.0000 C   0  0
   -0.5862   -0.4103    0.0000 C   0  0
   -1.3103    0.8310    0.0000 C   0  0
    0.8483    0.4000    0.0000 C   0  0
    0.1345    1.6655    0.0000 C   0  0
    0.1241   -0.8310    0.0000 C   0  0
   -1.3103   -0.8207    0.0000 C   0  0
   -1.3103    1.6655    0.0000 C   0  0
    0.8414   -0.4241    0.0000 C   0  0
    1.5690    0.8207    0.0000 C   0  0
   -0.5862    2.0828    0.0000 C   0  0
    0.1207   -1.6586    0.0000 C   0  0
   -1.3138   -1.6483    0.0000 C   0  0
   -2.0276    2.0828    0.0000 O   0  0
    1.5586   -0.8310    0.0000 C   0  0
    2.2862    0.4000    0.0000 C   0  0  1  0  0  0
   -0.5897    2.9103    0.0000 O   0  0
   -0.6000   -2.0690    0.0000 C   0  0
   -2.0310   -2.0655    0.0000 O   0  0
   -2.7483    1.6690    0.0000 C   0  0
    2.2759   -0.4207    0.0000 N   0  0
    3.0690    0.6448    0.0000 C   0  0
    0.1310    3.3276    0.0000 C   0  0
   -0.6069   -2.8931    0.0000 O   0  0
   -2.7517   -1.6483    0.0000 C   0  0
    3.0552   -0.6828    0.0000 C   0  0
    3.5448   -0.0276    0.0000 C   0  0
   -1.3310   -3.3069    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 17 11  1  6
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 22 27  1  0
 23 28  1  0
 25 29  1  0
  7 10  1  0
  9 12  1  0
 14 19  1  0
 17 22  1  0
 27 28  1  0
M  END
> <Source_Id>
C10623

> <Synonyms>
Tylophorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tylophorine

> <Canonical_Smiles>
COc1cc2c3C[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC

> <MMDid>
7613

> <Molecular_Formula>
C24H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.194009

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
    1.3552    0.4552    0.0000 N   0  0
    1.3552   -0.3690    0.0000 C   0  0  2  0  0  0
    0.6379    0.8724    0.0000 C   0  0
    2.0690    0.8655    0.0000 C   0  0
    0.6379   -0.7828    0.0000 C   0  0
    2.0690   -0.7828    0.0000 C   0  0
   -0.0793    0.4621    0.0000 C   0  0  1  0  0  0
    2.7793    0.4552    0.0000 C   0  0
   -0.0793   -0.3655    0.0000 N   0  0
    0.6276   -1.6138    0.0000 O   0  0
    2.7793   -0.3690    0.0000 C   0  0
   -0.7966    0.8724    0.0000 C   0  0
   -1.5103    0.4655    0.0000 C   0  0
   -2.2241    0.8759    0.0000 C   0  0
   -1.5103   -0.3655    0.0000 C   0  0
   -2.9414    0.4655    0.0000 C   0  0
   -2.2241   -0.7793    0.0000 C   0  0
   -2.9414   -0.3655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7  9  1  0
  8 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C10624

> <Synonyms>
Verruculotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Verruculotoxin

> <Canonical_Smiles>
O=C1N[C@@H](Cc2ccccc2)CN3CCCC[C@@H]13

> <MMDid>
7614

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
    0.2310   -0.2931    0.0000 C   0  0
   -0.5517   -0.5552    0.0000 C   0  0
    0.4793    0.4966    0.0000 C   0  0
    0.7241   -0.9517    0.0000 C   0  0
   -0.5379   -1.3793    0.0000 N   0  0
   -1.3310   -0.3103    0.0000 C   0  0
    1.2897    0.6793    0.0000 C   0  0
   -0.0828    1.1069    0.0000 C   0  0
    0.2448   -1.6241    0.0000 N   0  0
   -1.3207   -1.6345    0.0000 C   0  0
   -1.8103   -0.9724    0.0000 C   0  0
    1.5345    1.4690    0.0000 C   0  0
    0.1621    1.8966    0.0000 C   0  0
    0.9724    2.0793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 12 14  2  0
  5  9  1  0
 10 11  1  0
 13 14  1  0
M  END
> <Source_Id>
C10625

> <Synonyms>
Withasomnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Withasomnine

> <Canonical_Smiles>
C1Cc2c(cnn2C1)c3ccccc3

> <MMDid>
7615

> <Molecular_Formula>
C12H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.100048

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    1.4172   -0.4034    0.0000 C   0  0
    1.4172    0.4241    0.0000 C   0  0
    0.6966   -0.8172    0.0000 C   0  0
    2.2034   -0.6621    0.0000 C   0  0
    0.6966    0.8414    0.0000 C   0  0
    2.2069    0.6793    0.0000 C   0  0
   -0.0172   -0.4034    0.0000 C   0  0
    0.7000   -1.6414    0.0000 O   0  0
    2.6966    0.0103    0.0000 N   0  0
   -0.0172    0.4241    0.0000 C   0  0
    2.4276    1.4828    0.0000 O   0  0
   -0.7310   -0.8138    0.0000 C   0  0
   -0.0138   -2.0552    0.0000 C   0  0
   -0.7310    0.8379    0.0000 O   0  0
   -1.4448    0.4207    0.0000 C   0  0
   -2.1621    0.8345    0.0000 C   0  0
   -2.8793    0.4172    0.0000 C   0  0
   -3.5966    0.8310    0.0000 C   0  0
   -2.8759   -0.4138    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C10626

> <Synonyms>
Zinnimidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zinnimidine

> <Canonical_Smiles>
COc1c(C)c(OCC=C(C)C)cc2C(=O)NCc12

> <MMDid>
7616

> <Molecular_Formula>
C15H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.136494

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    4.6512  -13.0289    0.0000 C   0  0  1  0  0  0
    5.4829  -13.0289    0.0000 C   0  0  1  0  0  0
    3.9332  -13.4469    0.0000 C   0  0
    4.3918  -12.2419    0.0000 C   0  0
    6.2009  -13.4469    0.0000 C   0  0
    5.7380  -12.2419    0.0000 C   0  0
    3.2152  -13.0289    0.0000 C   0  0
    5.0650  -11.7557    0.0000 O   0  0
    6.9147  -13.0289    0.0000 C   0  0
    6.4285  -11.8454    0.0000 O   0  0
    3.2186  -12.2005    0.0000 C   0  0
    2.5008  -13.4469    0.0000 C   0  0
    6.9112  -12.2005    0.0000 C   0  0
    7.6292  -13.4469    0.0000 C   0  0
    2.5076  -11.7867    0.0000 C   0  0
    1.7828  -13.0289    0.0000 C   0  0
    7.6258  -11.7833    0.0000 C   0  0
    8.3471  -13.0289    0.0000 C   0  0
    1.7828  -12.1971    0.0000 C   0  0
    2.3387  -10.9723    0.0000 O   0  0
    8.3471  -12.2005    0.0000 C   0  0
    7.8016  -10.9723    0.0000 O   0  0
    1.1648  -11.6378    0.0000 O   0  0
    1.5103  -10.8784    0.0000 C   0  0
    8.9651  -11.6447    0.0000 O   0  0
    8.6264  -10.8819    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
  6  8  1  0
 16 19  1  0
 18 21  1  0
 23 24  1  0
 25 26  1  0
M  END
> <Source_Id>
C10627

> <Synonyms>
Hinokinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hinokinin

> <Canonical_Smiles>
O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc4ccc5OCOc5c4

> <MMDid>
7617

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    6.1424  -12.2889    0.0000 C   0  0
    5.4251  -11.8786    0.0000 C   0  0  2  0  0  0
    6.1389  -13.1096    0.0000 C   0  0
    6.8527  -11.8717    0.0000 C   0  0
    5.4251  -11.0544    0.0000 C   0  0
    4.7113  -12.2924    0.0000 C   0  0
    6.8527  -13.5234    0.0000 C   0  0
    7.5665  -12.2855    0.0000 C   0  0
    4.7113  -10.6406    0.0000 C   0  0
    4.7113  -13.1165    0.0000 C   0  0
    7.5665  -13.1096    0.0000 C   0  0
    3.9906  -11.0579    0.0000 C   0  0
    8.2837  -13.5199    0.0000 O   0  0
    3.9906  -11.8855    0.0000 C   0  0
    3.2734  -10.6406    0.0000 C   0  0
    3.2734  -12.2992    0.0000 C   0  0
    2.5561  -11.0579    0.0000 C   0  0
    2.5561  -11.8855    0.0000 C   0  0
    1.8424  -12.2992    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  8 11  1  0
 17 18  1  0
M  END
> <Source_Id>
C10628

> <Synonyms>
cis-Hinokiresinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-Hinokiresinol

> <Canonical_Smiles>
Oc1ccc(\C=C/[C@H](C=C)c2ccc(O)cc2)cc1

> <MMDid>
7618

> <Molecular_Formula>
C17H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.11503

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   13.8963   -7.8250    0.0000 N   0  0
   13.8963   -6.1667    0.0000 C   0  0
   13.1801   -6.5792    0.0000 C   0  0
   13.1836   -7.4083    0.0000 C   0  0
   12.4709   -7.8280    0.0000 C   0  0
   11.7505   -7.4144    0.0000 C   0  0
   12.4639   -6.1697    0.0000 C   0  0
   11.7465   -6.5893    0.0000 C   0  0
   11.0224   -6.1815    0.0000 O   0  0
   11.0156   -5.3499    0.0000 C   0  0
   11.7329   -4.9262    0.0000 C   0  0
   12.4571   -5.3381    0.0000 C   0  0
   14.6166   -7.4083    0.0000 C   0  0
   14.6128   -6.5818    0.0000 C   0  0
   15.3979   -6.3241    0.0000 C   0  0
   15.8884   -6.9913    0.0000 C   0  0
   15.4040   -7.6588    0.0000 O   0  0
   13.9000   -5.3417    0.0000 O   0  0
   11.0375   -7.8292    0.0000 O   0  0
   10.3208   -7.4125    0.0000 C   0  0
   10.3000   -5.7583    0.0000 C   0  0
   10.3000   -4.9250    0.0000 C   0  0
   13.1833   -4.9208    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  5  6  2  0
  6  8  1  0
  7  3  1  0
  2 14  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
  2 18  1  0
 13  1  2  0
  6 19  1  0
  1  4  1  0
 19 20  1  0
  3  2  1  0
 10 21  1  0
  3  4  2  0
 10 22  1  0
  7  8  2  0
 18 23  1  0
M  END
> <Source_Id>
C10629

> <Synonyms>
Acronidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acronidine

> <Canonical_Smiles>
COc1cc2nc3occc3c(OC)c2c4C=CC(C)(C)Oc14

> <MMDid>
7619

> <Molecular_Formula>
C18H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.115759

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    5.8667   -3.4125    0.0000 C   0  0
    5.8667   -2.5833    0.0000 C   0  0
    6.5870   -2.1708    0.0000 C   0  0
    7.2990   -2.5833    0.0000 C   0  0
    7.2990   -3.4125    0.0000 C   0  0
    6.5870   -3.8291    0.0000 C   0  0
    8.0180   -3.8286    0.0000 C   0  0
    8.7363   -3.4114    0.0000 C   0  0
    9.4553   -3.8275    0.0000 C   0  0
    6.5881   -1.3416    0.0000 C   0  0
    5.8736   -0.9269    0.0000 C   0  0
    5.8746   -0.0977    0.0000 C   0  0
    6.5938    0.3139    0.0000 C   0  0
    7.3078   -0.0995    0.0000 C   0  0
    7.3067   -0.9287    0.0000 C   0  0
    5.1546   -1.3429    0.0000 O   0  0
    8.0269    0.3121    0.0000 C   0  0
    8.7450   -0.1013    0.0000 C   0  0
    9.4642    0.3103    0.0000 C   0  0
    6.5891   -4.6541    0.0000 O   0  0
  6  1  2  0
  3 10  1  0
  1  2  1  0
  2  3  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 11 16  1  0
  3  4  1  0
  7  8  1  0
 14 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  5  6  1  0
  6 20  1  0
M  END
> <Source_Id>
C10630

> <Synonyms>
Honokiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Honokiol

> <Canonical_Smiles>
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O

> <MMDid>
7620

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   11.1379   -8.6666    0.0000 N   0  0
   11.1379   -7.0083    0.0000 C   0  0
   10.4218   -7.4208    0.0000 C   0  0
   10.4253   -8.2500    0.0000 C   0  0
    9.7126   -8.6697    0.0000 C   0  0
    8.9922   -8.2561    0.0000 C   0  0
    8.9887   -7.4269    0.0000 C   0  0
    9.7055   -7.0114    0.0000 C   0  0
   11.8583   -8.2500    0.0000 C   0  0
   11.8588   -7.4249    0.0000 C   0  0
   12.6439   -7.1716    0.0000 C   0  0
   13.1301   -7.8403    0.0000 C   0  0
   12.6430   -8.5083    0.0000 O   0  0
   11.1416   -6.1833    0.0000 O   0  0
    9.7083   -6.1833    0.0000 O   0  0
    9.7166   -9.4916    0.0000 O   0  0
    8.2791   -8.6708    0.0000 O   0  0
    7.5625   -8.2541    0.0000 C   0  0
   10.4333   -9.9000    0.0000 C   0  0
    8.9916   -5.7625    0.0000 C   0  0
   10.4250   -5.7625    0.0000 C   0  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  1  0
  4  5  1  0
  8 15  1  0
  5  6  2  0
  5 16  1  0
  6  7  1  0
  6 17  1  0
  7  8  2  0
 17 18  1  0
  8  3  1  0
 16 19  1  0
  9  1  2  0
 15 20  1  0
  1  4  1  0
 14 21  1  0
M  END
> <Source_Id>
C10631

> <Synonyms>
Acronycidine
 Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acronycidine

> <Canonical_Smiles>
COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC

> <MMDid>
7621

> <Molecular_Formula>
C15H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.095024

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   19.7397  -14.6328    0.0000 C   0  0
   19.7397  -16.0362    0.0000 C   0  0
   20.9587  -16.7342    0.0000 C   0  0
   20.9587  -13.9277    0.0000 C   0  0
   22.1708  -14.6328    0.0000 C   0  0
   22.1648  -16.0362    0.0000 C   0  0
   23.3779  -16.7393    0.0000 N   0  0
   23.3899  -13.9330    0.0000 C   0  0
   24.6033  -14.6432    0.0000 C   0  0
   24.5905  -16.0428    0.0000 C   0  0
   27.0452  -14.6650    0.0000 C   0  0
   25.8224  -13.9507    0.0000 C   0  0
   27.0096  -16.0645    0.0000 C   0  0
   25.7987  -16.7488    0.0000 C   0  0
   25.8326  -18.1466    0.0000 C   0  0
   26.9835  -18.8601    0.0000 C   0  0
   28.2013  -18.1690    0.0000 C   0  0
   28.2146  -16.7710    0.0000 O   0  0
   23.3782  -12.5780    0.0000 O   0  0
   23.3639  -18.1911    0.0000 C   0  0
   25.8179  -12.6065    0.0000 O   0  0
   29.4609  -18.8847    0.0000 C   0  0
   29.4609  -17.4746    0.0000 C   0  0
   27.0075  -11.9147    0.0000 C   0  0
 10 14  1  0
 13 11  1  0
 11 12  2  0
 12  9  1  0
  2  3  2  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8  5  1  0
  8 19  2  0
  5  4  1  0
  7 20  1  0
  4  1  2  0
 12 21  1  0
  1  2  1  0
 17 22  1  0
  9 10  2  0
 17 23  1  0
 21 24  1  0
M  END
> <Source_Id>
C10632
D02378

> <Synonyms>
Acronycine
 Acronine
Acronine (USAN/INN)
 Acronine (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Acronycine

> <Canonical_Smiles>
COc1cc2OC(C)(C)C=Cc2c3N(C)c4ccccc4C(=O)c13

> <MMDid>
7622

> <Molecular_Formula>
C20H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.136494

$$$$

  SciTegic01210910582D

 29 33  0  0  0  0            999 V2000
    9.4153   -7.3037    0.0000 C   0  0
    8.7015   -6.8864    0.0000 C   0  0
   10.1291   -6.8968    0.0000 C   0  0
    9.4084   -8.1278    0.0000 C   0  0
    8.7050   -6.0623    0.0000 C   0  0
    7.9946   -7.3002    0.0000 C   0  0
   10.1360   -6.0692    0.0000 C   0  0
   10.9153   -7.1588    0.0000 C   0  0
   10.1222   -8.5381    0.0000 C   0  0
    8.6946   -8.5312    0.0000 C   0  0
    9.4222   -5.6519    0.0000 C   0  0
    7.9946   -5.6485    0.0000 C   0  0
   10.9257   -5.8174    0.0000 C   0  0
   11.4084   -6.4933    0.0000 O   0  0
   11.1636   -7.9450    0.0000 O   0  0
   10.1188   -9.3623    0.0000 C   0  0
    8.6877   -9.3554    0.0000 C   0  0
    9.3981   -9.7726    0.0000 C   0  0
   10.7291   -9.9244    0.0000 O   0  0
    9.5636  -10.5864    0.0000 O   0  0
   10.3877  -10.6795    0.0000 C   0  0
    7.2752   -6.8885    0.0000 C   0  0
    7.2774   -6.0623    0.0000 C   0  0
    6.5636   -5.6487    0.0000 O   0  0
    6.5610   -7.3014    0.0000 O   0  0
    5.8485   -6.0601    0.0000 C   0  0
    5.8463   -6.8893    0.0000 C   0  0
    9.4261   -4.8269    0.0000 O   0  0
   10.1424   -4.4177    0.0000 C   0  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 22  2  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 12 23  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  7 11  2  0
 13 14  1  0
 17 18  1  0
 20 21  1  0
  1  2  1  0
 22 23  1  0
  1  3  2  0
 23 24  1  0
  1  4  1  0
 22 25  1  0
  2  5  2  0
 24 26  1  0
  2  6  1  0
 25 27  1  0
 11 28  1  0
  3  7  1  0
 28 29  1  0
M  END
> <Source_Id>
C10633

> <Synonyms>
Justicidin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Justicidin A

> <Canonical_Smiles>
COc1cc2c(OC)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC

> <MMDid>
7623

> <Molecular_Formula>
C22H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.105255

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   13.8422   -7.5291    0.0000 N   0  0
   13.8422   -5.8708    0.0000 C   0  0
   13.1260   -6.2833    0.0000 C   0  0
   13.1295   -7.1125    0.0000 C   0  0
   12.4168   -7.5322    0.0000 C   0  0
   11.6964   -7.1186    0.0000 C   0  0
   11.6929   -6.2894    0.0000 C   0  0
   12.4098   -5.8739    0.0000 C   0  0
   14.5625   -7.1125    0.0000 C   0  0
   14.5601   -6.2816    0.0000 C   0  0
   15.3497   -6.0238    0.0000 C   0  0
   15.8417   -6.6954    0.0000 C   0  0
   15.3537   -7.3698    0.0000 O   0  0
   13.8500   -5.0416    0.0000 O   0  0
   13.8459   -8.3541    0.0000 C   0  0
   13.1292   -8.7625    0.0000 C   0  0
   13.1292   -9.5875    0.0000 C   0  0
   12.4167  -10.0000    0.0000 C   0  0
   13.8500  -10.0000    0.0000 C   0  0
   10.9834   -7.5291    0.0000 O   0  0
   10.2667   -7.1125    0.0000 C   0  0
  3  2  1  0
  2 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  2  0
  4  5  1  0
  1 15  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
  8  3  1  0
 17 19  1  0
  9  1  1  0
  6 20  1  0
  1  4  1  0
 20 21  1  0
M  END
> <Source_Id>
C10634

> <Synonyms>
Acrophylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acrophylline

> <Canonical_Smiles>
COc1ccc2C(=O)c3ccoc3N(CC=C(C)C)c2c1

> <MMDid>
7624

> <Molecular_Formula>
C17H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.120844

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   10.3166   -6.2916    0.0000 C   0  0
   11.0333   -6.7000    0.0000 C   0  0
   11.0380   -7.5290    0.0000 C   0  0
   10.3260   -7.9496    0.0000 C   0  0
    9.6052   -7.5371    0.0000 C   0  0
    9.6005   -6.7081    0.0000 C   0  0
    8.8004   -5.6208    0.0000 N   0  0
    8.8004   -3.9625    0.0000 C   0  0
    8.0843   -4.3791    0.0000 C   0  0
    8.0878   -5.2083    0.0000 C   0  0
    7.3709   -5.6238    0.0000 C   0  0
    6.6505   -5.2144    0.0000 C   0  0
    6.6470   -4.3852    0.0000 C   0  0
    7.3639   -3.9655    0.0000 C   0  0
    9.5208   -5.2083    0.0000 C   0  0
    9.5227   -4.3789    0.0000 N   0  0
   10.3124   -4.1215    0.0000 C   0  0
   10.7958   -4.7945    0.0000 C   0  0
   10.3092   -5.4652    0.0000 C   0  0  1  0  0  0
   11.7500   -6.2875    0.0000 N   0  0
   12.4666   -6.7000    0.0000 C   0  0
   11.0291   -5.8708    0.0000 O   0  0
   11.7541   -5.4583    0.0000 C   0  0
    8.8083   -3.1333    0.0000 O   0  0
    7.3750   -6.4458    0.0000 O   0  0
    8.0916   -6.8583    0.0000 C   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1  2  2  0
 15  7  2  0
  7 10  1  0
  9  8  1  0
  8 16  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19  1  1  0
  2  3  1  0
  2 20  1  0
  3  4  2  0
 20 21  1  0
  4  5  1  0
 19 22  1  6
  5  6  2  0
 20 23  1  0
  6  1  1  0
  8 24  2  0
 11 25  1  0
  9 10  2  0
 25 26  1  0
M  END
> <Source_Id>
C10635

> <Synonyms>
Aniflorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aniflorine

> <Canonical_Smiles>
COc1cccc2C(=O)N3CC[C@](O)(C3=Nc12)c4ccccc4N(C)C

> <MMDid>
7625

> <Molecular_Formula>
C20H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.158292

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
    2.1820   -1.9245    0.0000 C   0  0
    1.4682   -1.5072    0.0000 C   0  0
    2.8958   -1.5176    0.0000 C   0  0
    2.1751   -2.7486    0.0000 C   0  0
    1.4717   -0.6831    0.0000 C   0  0
    0.7613   -1.9210    0.0000 C   0  0
    2.9027   -0.6900    0.0000 C   0  0
    3.6820   -1.7796    0.0000 C   0  0
    2.8889   -3.1589    0.0000 C   0  0
    1.4613   -3.1520    0.0000 C   0  0
    2.1889   -0.2727    0.0000 C   0  0
    0.7613   -0.2693    0.0000 C   0  0
    3.6924   -0.4382    0.0000 C   0  0
    4.1751   -1.1141    0.0000 O   0  0
    3.9303   -2.5658    0.0000 O   0  0
    2.8855   -3.9831    0.0000 C   0  0
    1.4544   -3.9762    0.0000 C   0  0
    2.1648   -4.3934    0.0000 C   0  0
    3.4958   -4.5452    0.0000 O   0  0
    2.3303   -5.2072    0.0000 O   0  0
    3.1544   -5.3003    0.0000 C   0  0
    0.0419   -1.5093    0.0000 C   0  0
    0.0441   -0.6831    0.0000 C   0  0
   -0.6697   -0.2695    0.0000 O   0  0
   -0.6723   -1.9222    0.0000 O   0  0
   -1.3848   -0.6809    0.0000 C   0  0
   -1.3870   -1.5101    0.0000 C   0  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 22  2  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 12 23  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  7 11  2  0
 13 14  1  0
 17 18  1  0
 20 21  1  0
  1  2  1  0
 22 23  1  0
  1  3  2  0
 23 24  1  0
  1  4  1  0
 22 25  1  0
  2  5  2  0
 24 26  1  0
  2  6  1  0
 25 27  1  0
M  END
> <Source_Id>
C10636

> <Synonyms>
Justicidin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Justicidin B

> <Canonical_Smiles>
COc1cc2cc3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC

> <MMDid>
7626

> <Molecular_Formula>
C21H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.09469

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   14.0375   -5.4750    0.0000 C   0  0
   14.7584   -5.8875    0.0000 C   0  0
   14.7631   -6.7165    0.0000 C   0  0
   14.0469   -7.1330    0.0000 C   0  0
   13.3261   -6.7246    0.0000 C   0  0
   13.3214   -5.8957    0.0000 C   0  0
   15.4750   -5.4708    0.0000 C   0  0
   16.1917   -5.8875    0.0000 O   0  0
   15.4792   -4.6417    0.0000 O   0  0
   16.9084   -5.4750    0.0000 C   0  0
   17.6250   -5.8917    0.0000 C   0  0
   11.8088   -4.4000    0.0000 N   0  0
   11.8088   -2.7417    0.0000 C   0  0
   11.0968   -3.1542    0.0000 C   0  0
   11.1004   -3.9833    0.0000 C   0  0
   10.3835   -4.4030    0.0000 C   0  0
    9.6631   -3.9894    0.0000 C   0  0
    9.6596   -3.1603    0.0000 C   0  0
   10.3764   -2.7447    0.0000 C   0  0
   12.5292   -3.9833    0.0000 C   0  0
   12.5311   -3.1539    0.0000 N   0  0
   13.3208   -2.9007    0.0000 C   0  0
   13.8084   -3.5737    0.0000 C   0  0
   13.3176   -4.2444    0.0000 C   0  0
   11.8167   -1.9125    0.0000 O   0  0
   14.0375   -4.6500    0.0000 N   0  0
 14 13  1  0
 13 21  1  0
  2  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3  4  1  0
  8 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  6  1  2  0
 13 25  2  0
 20 12  2  0
 24 26  1  0
 26  1  1  0
 12 15  1  0
M  END
> <Source_Id>
C10637

> <Synonyms>
Anisessine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anisessine

> <Canonical_Smiles>
CCOC(=O)c1ccccc1NC2CCN3C(=O)c4ccccc4N=C23

> <MMDid>
7627

> <Molecular_Formula>
C20H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.142642

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    2.9375  -11.7542    0.0000 C   0  0
    2.9375  -12.5792    0.0000 C   0  0
    3.6496  -12.9917    0.0000 C   0  0
    3.6496  -11.3416    0.0000 C   0  0
    4.3615  -11.7542    0.0000 C   0  0  1  0  0  0
    4.3580  -12.5812    0.0000 C   0  0
    5.1436  -12.8401    0.0000 O   0  0
    5.6324  -12.1730    0.0000 C   0  0  1  0  0  0
    5.1491  -11.5019    0.0000 C   0  0  1  0  0  0
    6.4573  -12.1764    0.0000 C   0  0
    6.8630  -12.8930    0.0000 C   0  0
    7.6881  -12.8964    0.0000 C   0  0
    8.1036  -12.1836    0.0000 C   0  0
    7.6940  -11.4674    0.0000 C   0  0
    6.8690  -11.4640    0.0000 C   0  0
    2.2191  -11.3413    0.0000 C   0  0
    1.5044  -11.7534    0.0000 C   0  0
    0.7902  -11.3405    0.0000 C   0  0
    2.2191  -12.9921    0.0000 O   0  0
    4.3519  -10.9585    0.0000 O   0  0
    8.9285  -12.1871    0.0000 O   0  0
    8.0976  -13.6125    0.0000 O   0  0
    8.9226  -13.6160    0.0000 C   0  0
    9.3380  -12.9033    0.0000 C   0  0
    5.8159  -10.9229    0.0000 C   0  0
    3.6326  -10.5547    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  1  0
  1 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
  2 19  2  0
  9  5  1  0
  5 20  1  1
  4  1  2  0
  8 10  1  1
 13 21  1  0
 12 22  1  0
  1  2  1  0
 22 23  1  0
  2  3  1  0
 21 24  1  0
  3  6  2  0
  5  4  1  0
  9 25  1  6
 10 11  2  0
 20 26  1  0
M  END
> <Source_Id>
C10638

> <Synonyms>
Kadsurenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kadsurenone

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@H]2OC3=CC(=O)C(=C[C@]3(OC)[C@@H]2C)CC=C

> <MMDid>
7628

> <Molecular_Formula>
C21H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.162375

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   11.9333  -13.7209    0.0000 C   0  0
   12.6500  -13.3084    0.0000 O   0  0
   11.9375  -14.5500    0.0000 O   0  0
   13.3708  -13.7209    0.0000 C   0  0
   10.4833  -12.0750    0.0000 C   0  0
   11.2041  -12.4875    0.0000 C   0  0
   11.2088  -13.3165    0.0000 C   0  0
   10.4927  -13.7330    0.0000 C   0  0
    9.7719  -13.3247    0.0000 C   0  0
    9.7672  -12.4957    0.0000 C   0  0
    8.9671  -11.4042    0.0000 N   0  0
    8.9671   -9.7459    0.0000 C   0  0
    8.2509  -10.1625    0.0000 C   0  0
    8.2545  -10.9917    0.0000 C   0  0
    7.5418  -11.4072    0.0000 C   0  0
    6.8214  -10.9978    0.0000 C   0  0
    6.8178  -10.1686    0.0000 C   0  0
    7.5347   -9.7489    0.0000 C   0  0
    9.6875  -10.9917    0.0000 C   0  0
    9.6894  -10.1623    0.0000 N   0  0
   10.4790   -9.9049    0.0000 C   0  0
   10.9666  -10.5779    0.0000 C   0  0
   10.4759  -11.2486    0.0000 C   0  0
    8.9750   -8.9167    0.0000 O   0  0
   10.5000  -14.5542    0.0000 N   0  0
   11.2208  -14.9625    0.0000 C   0  0
  1  3  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
  2  4  1  0
 19 11  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23  5  1  0
 11 14  1  0
 13 12  1  0
 12 24  2  0
  7  1  1  0
 12 20  1  0
  8 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C10639

> <Synonyms>
Anisotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anisotine

> <Canonical_Smiles>
CNc1ccc(cc1C(=O)OC)C2CCN3C(=O)c4ccccc4N=C23

> <MMDid>
7629

> <Molecular_Formula>
C20H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.142642

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    3.1166  -11.6583    0.0000 C   0  0
    3.1166  -12.4792    0.0000 C   0  0
    3.8287  -12.8916    0.0000 C   0  0
    3.8287  -11.2500    0.0000 C   0  0
    4.5407  -11.6583    0.0000 C   0  0  1  0  0  0
    4.5373  -12.4812    0.0000 C   0  0  2  0  0  0
    5.3144  -12.7400    0.0000 O   0  0
    5.7990  -12.0772    0.0000 C   0  0  1  0  0  0
    5.3200  -11.4102    0.0000 C   0  0  1  0  0  0
    6.6198  -12.0806    0.0000 C   0  0
    7.0298  -12.7929    0.0000 C   0  0
    7.8565  -11.3758    0.0000 C   0  0
    7.0357  -11.3724    0.0000 C   0  0
    2.4024  -11.2496    0.0000 C   0  0
    1.6919  -11.6576    0.0000 C   0  0
    0.9818  -11.2489    0.0000 C   0  0
    2.4024  -12.8920    0.0000 O   0  0
    4.5311  -10.8668    0.0000 O   0  0
    5.9825  -10.8312    0.0000 C   0  0
    3.8159  -10.4672    0.0000 C   0  0
    8.2577  -12.0878    0.0000 C   0  0
    7.8525  -12.7983    0.0000 C   0  0
    8.3976  -13.4113    0.0000 O   0  0
    9.1463  -13.0728    0.0000 C   0  0
    9.0599  -12.2575    0.0000 O   0  0
    4.5321  -13.4121    0.0000 O   0  0
    3.7269  -13.8669    0.0000 C   0  0
 13 10  1  0
  3  6  1  0
  1 14  1  0
  5  4  1  0
 14 15  1  0
  5  6  1  0
 15 16  2  0
  6  7  1  0
  2 17  2  0
  7  8  1  0
  5 18  1  1
  8  9  1  0
  9  5  1  0
  4  1  2  0
  9 19  1  6
  8 10  1  1
 18 20  1  0
  1  2  1  0
  2  3  1  0
 10 11  2  0
 11 22  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 21 12  1  0
  6 26  1  1
 12 13  2  0
 26 27  1  0
M  END
> <Source_Id>
C10640

> <Synonyms>
Kadsurin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kadsurin A

> <Canonical_Smiles>
CO[C@@]12CC(=O)C(=C[C@]1(OC)[C@H](C)[C@H](O2)c3ccc4OCOc4c3)CC=C

> <MMDid>
7630

> <Molecular_Formula>
C21H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.15729

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   -0.9208  -11.8833    0.0000 C   0  0
   -0.9208  -12.7125    0.0000 C   0  0
   -0.2005  -13.1250    0.0000 C   0  0
   -0.2005  -11.4667    0.0000 C   0  0
    0.5115  -11.8833    0.0000 C   0  0
    0.5080  -12.7125    0.0000 C   0  0
    1.2249  -13.1280    0.0000 N   0  0
    1.9453  -12.7186    0.0000 C   0  0
    1.9488  -11.8894    0.0000 C   0  0
    1.2319  -11.4697    0.0000 C   0  0
    2.6625  -11.4750    0.0000 C   0  0
    3.3792  -11.8917    0.0000 C   0  0
    4.0958  -11.4792    0.0000 C   0  0
    4.8125  -11.8958    0.0000 C   0  0
    5.5292  -11.4833    0.0000 C   0  0
    6.2417  -11.9000    0.0000 C   0  0
    6.9583  -11.4875    0.0000 C   0  0
    7.6750  -11.9042    0.0000 C   0  0
    8.3917  -11.4917    0.0000 C   0  0
    9.1083  -11.9083    0.0000 C   0  0
    9.8250  -11.4958    0.0000 C   0  0
   10.5417  -11.9125    0.0000 C   0  0
    1.2250  -10.6375    0.0000 O   0  0
    2.6583  -13.1292    0.0000 C   0  0
    4.0917  -10.6500    0.0000 C   0  0
    6.9542  -10.6583    0.0000 C   0  0
    9.8208  -10.6667    0.0000 C   0  0
 12 13  2  0
  3  6  1  0
 13 14  1  0
  5  4  1  0
 14 15  1  0
  4  1  2  0
 15 16  1  0
  5  6  2  0
 16 17  2  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 10 23  2  0
  9 11  1  0
  8 24  1  0
  1  2  1  0
 13 25  1  0
 11 12  1  0
 17 26  1  0
  2  3  2  0
 21 27  1  0
M  END
> <Source_Id>
C10641

> <Synonyms>
Aurachin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aurachin D

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC1=C(C)Nc2ccccc2C1=O)\C)\C)C

> <MMDid>
7631

> <Molecular_Formula>
C25H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.256214

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    6.4958  -12.4500    0.0000 C   0  0
    7.2125  -12.8667    0.0000 C   0  0
    7.9260  -12.4517    0.0000 C   0  0
    7.9270  -11.6242    0.0000 C   0  0
    7.2145  -11.2117    0.0000 C   0  0
    6.4968  -11.6225    0.0000 C   0  0
    2.2000  -11.6208    0.0000 C   0  0
    2.2000  -12.4500    0.0000 C   0  0
    2.9162  -12.8667    0.0000 C   0  0
    2.9162  -11.2083    0.0000 C   0  0
    3.6324  -11.6208    0.0000 C   0  0
    3.6288  -12.4500    0.0000 C   0  0
    4.3457  -12.8697    0.0000 N   0  0
    5.0661  -12.4561    0.0000 C   0  0
    5.0696  -11.6269    0.0000 N   0  0
    4.3528  -11.2114    0.0000 C   0  0
    5.7792  -12.8667    0.0000 C   0  0
    4.3458  -10.3792    0.0000 O   0  0
    4.3375  -13.6958    0.0000 C   0  0
  9 12  1  0
 11 10  1  0
 10  7  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
  3  4  2  0
 14 17  1  0
 17  1  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 13 19  1  0
M  END
> <Source_Id>
C10642

> <Synonyms>
Arborine
 Glycosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arborine

> <Canonical_Smiles>
CN1C(=NC(=O)c2ccccc12)Cc3ccccc3

> <MMDid>
7632

> <Molecular_Formula>
C16H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.110613

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    1.9458  -11.6208    0.0000 C   0  0
    1.9458  -12.4500    0.0000 C   0  0
    2.6662  -12.8667    0.0000 C   0  0
    2.6662  -11.2083    0.0000 C   0  0
    3.3824  -11.6208    0.0000 C   0  0
    3.3788  -12.4500    0.0000 C   0  0
    4.0957  -12.8697    0.0000 N   0  0
    4.1028  -11.2114    0.0000 C   0  0
    4.0958  -10.3792    0.0000 O   0  0
    4.0875  -13.6958    0.0000 C   0  0
    4.8196  -11.6269    0.0000 C   0  0
    4.8122  -12.4539    0.0000 C   0  0
    5.5252  -12.8760    0.0000 C   0  0
    6.2415  -12.4668    0.0000 C   0  0
    6.2490  -11.6398    0.0000 C   0  0
    5.5401  -11.2220    0.0000 C   0  0
    5.5333  -10.3917    0.0000 O   0  0
    6.9667  -11.2333    0.0000 O   0  0
    7.6792  -11.6500    0.0000 C   0  0
    6.9500  -12.8875    0.0000 O   0  0
    7.6708  -12.4792    0.0000 C   0  0
  4  1  2  0
  7 10  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 12  1  0
 16 17  1  0
 11  8  1  0
 15 18  1  0
  8  5  1  0
 18 19  1  0
  5  4  1  0
 14 20  1  0
  8  9  2  0
 20 21  1  0
M  END
> <Source_Id>
C10643

> <Synonyms>
Arborinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arborinine

> <Canonical_Smiles>
COc1cc2N(C)c3ccccc3C(=O)c2c(O)c1OC

> <MMDid>
7633

> <Molecular_Formula>
C16H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.100109

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
    4.9042  -12.9167    0.0000 C   0  0
    4.1875  -12.5000    0.0000 C   0  0
    4.1855  -14.1549    0.0000 C   0  0
    4.9032  -13.7441    0.0000 C   0  0
    5.6205  -11.6780    0.0000 C   0  0
    5.6208  -12.5042    0.0000 O   0  0
    3.4689  -13.7424    0.0000 C   0  0
    3.4709  -12.9168    0.0000 C   0  0
    2.7564  -12.5002    0.0000 N   0  0
    2.7523  -14.1513    0.0000 C   0  0
    2.0378  -13.7389    0.0000 C   0  0
    2.0418  -12.9170    0.0000 C   0  0
    1.3315  -12.5005    0.0000 C   0  0
    0.6213  -12.9100    0.0000 C   0  0
    0.6173  -13.7319    0.0000 C   0  0
    1.3235  -14.1442    0.0000 C   0  0
    8.4838  -10.0417    0.0000 C   0  0
    7.7676  -11.2875    0.0000 C   0  0
    7.7712  -10.4583    0.0000 C   0  0
    7.0543  -10.0386    0.0000 C   0  0
    7.0472  -11.6969    0.0000 N   0  0
    9.2042  -10.4583    0.0000 C   0  0
    9.2003  -11.2848    0.0000 C   0  0
    8.4841  -11.7014    0.0000 C   0  0
    8.6604  -12.5115    0.0000 C   0  0  1  0  0  0
    9.4854  -12.5970    0.0000 C   0  0  2  0  0  0
    9.8207  -11.8374    0.0000 O   0  0
   10.2083  -13.0125    0.0000 C   0  0
   10.2125  -13.8417    0.0000 C   0  0
   10.9292  -12.6042    0.0000 C   0  0
    8.2542  -13.2333    0.0000 O   0  0
    8.4917   -9.2125    0.0000 O   0  0
    6.3341  -11.2773    0.0000 C   0  0
    6.3420  -10.4544    0.0000 C   0  0
    5.6327  -10.0340    0.0000 C   0  0
    4.9155  -10.4407    0.0000 C   0  0
    4.9076  -11.2637    0.0000 C   0  0
    7.0542  -12.5292    0.0000 C   0  0
    7.0625   -9.2125    0.0000 O   0  0
    4.1917  -11.6708    0.0000 O   0  0
    2.7625  -11.6750    0.0000 C   0  0
    2.7583  -14.9833    0.0000 O   0  0
    1.3292  -14.9750    0.0000 O   0  0
   -0.0917  -12.5000    0.0000 O   0  0
   -0.8083  -12.9167    0.0000 C   0  0
 21 18  1  0
  9 12  1  0
 21 33  1  0
 11 10  1  0
 22 23  1  0
 10  7  1  0
  1  2  2  0
  5  6  1  0
  6  1  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  2  8  1  0
 26 28  1  6
  7  3  1  0
 28 29  1  0
 11 12  2  0
 28 30  1  0
 12 13  1  0
 25 31  1  1
 13 14  2  0
 17 32  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  3  4  2  0
 22 17  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37  5  2  0
  5 33  1  0
 17 19  1  0
 21 38  1  0
 18 24  1  0
 20 39  2  0
  4  1  1  0
  2 40  1  0
  7  8  2  0
  9 41  1  0
  8  9  1  0
 10 42  2  0
 18 19  2  0
 16 43  1  0
 19 20  1  0
 14 44  1  0
 20 34  1  0
 44 45  1  0
M  END
> <Source_Id>
C10644

> <Synonyms>
Atalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Atalanine

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3ccc(Oc4cccc5C(=O)c6c(O)cc7O[C@H](C(C)C)[C@@H](O)c7c6N(C)c45)c(O)c3N(C)c2c1

> <MMDid>
7634

> <Molecular_Formula>
C34H30N2O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.195133

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    5.0583  -13.0166    0.0000 C   0  0
    5.7750  -13.4250    0.0000 C   0  0
    5.7750  -14.2500    0.0000 C   0  0
    6.4875  -14.6625    0.0000 C   0  0
    5.0542  -14.6625    0.0000 C   0  0
    3.6370  -12.1875    0.0000 N   0  0
    3.6370  -10.5291    0.0000 C   0  0
    4.3532  -10.9416    0.0000 C   0  0
    4.3497  -11.7708    0.0000 C   0  0
    5.0665  -12.1905    0.0000 C   0  0
    5.7869  -11.7769    0.0000 C   0  0
    5.7905  -10.9477    0.0000 C   0  0
    5.0736  -10.5322    0.0000 C   0  0
    3.6292   -9.7000    0.0000 O   0  0
    6.4958  -12.1875    0.0000 O   0  0
    2.9167  -11.7708    0.0000 C   0  0
    2.9191  -10.9400    0.0000 C   0  0
    2.2003  -10.5245    0.0000 C   0  0
    1.4789  -10.9357    0.0000 C   0  0
    1.4765  -11.7665    0.0000 C   0  0
    2.1953  -12.1862    0.0000 C   0  0
    2.1875  -13.0125    0.0000 O   0  0
    5.0667   -9.7000    0.0000 O   0  0
    6.5000  -10.5375    0.0000 C   0  0
    7.2167  -10.9500    0.0000 C   0  0
    7.9333  -10.5416    0.0000 C   0  0
    8.6500  -10.9541    0.0000 C   0  0
    7.9292   -9.7125    0.0000 C   0  0
  7 14  2  0
  8  7  1  0
 11 15  1  0
  7 17  1  0
  3  4  1  0
  3  5  1  0
  2  3  2  0
  1  2  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 16  6  1  0
 21 22  1  0
 10  1  1  0
  8  9  2  0
  9 10  1  0
 13 23  1  0
 10 11  2  0
 12 24  1  0
 11 12  1  0
 24 25  1  0
 12 13  2  0
 25 26  2  0
 13  8  1  0
 26 27  1  0
  6  9  1  0
 26 28  1  0
M  END
> <Source_Id>
C10645

> <Synonyms>
Atalaphylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Atalaphylline

> <Canonical_Smiles>
CC(=CCc1c(O)c(CC=C(C)C)c2Nc3c(O)cccc3C(=O)c2c1O)C

> <MMDid>
7635

> <Molecular_Formula>
C23H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.178359

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   11.9963   -7.7715    0.0000 C   0  0
   11.5792   -8.4875    0.0000 C   0  0
   11.9886   -9.2097    0.0000 C   0  0
   12.8156   -9.2138    0.0000 C   0  0
   13.2369   -8.4978    0.0000 C   0  0
   12.8270   -7.7777    0.0000 C   0  0
   13.2492   -7.0623    0.0000 O   0  0
   14.0660   -8.5037    0.0000 O   0  0
   14.0783   -7.0687    0.0000 C   0  0
    7.1677   -6.3378    0.0000 C   0  0
    6.7548   -7.0587    0.0000 C   0  0
    7.1768   -7.7760    0.0000 C   0  0
    8.0038   -7.7704    0.0000 C   0  0
    8.4125   -7.0496    0.0000 C   0  0
    7.9984   -6.3343    0.0000 C   0  0
   10.3042   -7.8418    0.0000 C   0  0  1  0  0  0
   10.5610   -7.0534    0.0000 C   0  0
    9.8875   -6.5625    0.0000 O   0  0
    9.2141   -7.0534    0.0000 C   0  0  1  0  0  0
    9.4750   -7.8418    0.0000 C   0  0  1  0  0  0
    6.7476   -5.6212    0.0000 O   0  0
    5.9257   -7.0635    0.0000 O   0  0
    5.9185   -5.6252    0.0000 C   0  0
   10.7550   -8.4889    0.0000 C   0  0
    8.9967   -8.5321    0.0000 C   0  0
    8.1708   -8.5292    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  7  9  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  6  1  1  0
 19 14  1  1
 10 21  1  0
 11 22  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 21 23  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 24  1  6
 19 20  1  0
 20 25  1  6
 20 16  1  0
  1  2  2  0
 25 26  1  0
 24  2  1  0
M  END
> <Source_Id>
C10646

> <Synonyms>
Lariciresinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lariciresinol

> <Canonical_Smiles>
COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O

> <MMDid>
7636

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   14.9172  -15.9833    0.0000 N   0  0
   14.9172  -14.3250    0.0000 C   0  0
   14.2010  -14.7375    0.0000 C   0  0
   14.2045  -15.5666    0.0000 C   0  0
   13.4877  -15.9863    0.0000 C   0  0
   12.7673  -15.5727    0.0000 C   0  0
   12.7637  -14.7436    0.0000 C   0  0
   13.4806  -14.3280    0.0000 C   0  0
   15.6375  -15.5666    0.0000 C   0  0
   15.6380  -14.7415    0.0000 C   0  0
   16.4231  -14.4883    0.0000 C   0  0
   16.9051  -15.1569    0.0000 C   0  0  1  0  0  0
   16.4223  -15.8208    0.0000 O   0  0
   14.9209  -13.5000    0.0000 O   0  0
   13.4917  -16.8083    0.0000 O   0  0
   14.2125  -17.2166    0.0000 C   0  0
   14.9250  -16.8125    0.0000 C   0  0
   17.7375  -15.1500    0.0000 C   0  0
   17.9542  -15.9500    0.0000 C   0  0
   18.5667  -15.1458    0.0000 O   0  0
   18.1584  -14.4291    0.0000 C   0  0
  9  1  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  4  5  1  0
  2 14  2  0
  5  6  2  0
  5 15  1  0
  6  7  1  0
 15 16  1  0
  2 10  1  0
  7  8  2  0
  1 17  1  0
  8  3  1  0
 12 18  1  6
  1  4  1  0
 18 19  1  0
  3  2  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C10647

> <Synonyms>
Balfourodine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Balfourodine

> <Canonical_Smiles>
COc1cccc2C(=O)C3=C(O[C@H](C3)C(C)(C)O)N(C)c12

> <MMDid>
7637

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   14.9172  -15.8375    0.0000 N   0  3
   14.9172  -14.1792    0.0000 C   0  0
   14.2010  -14.5917    0.0000 C   0  0
   14.2045  -15.4209    0.0000 C   0  0
   13.4877  -15.8406    0.0000 C   0  0
   12.7673  -15.4270    0.0000 C   0  0
   12.7637  -14.5978    0.0000 C   0  0
   13.4806  -14.1823    0.0000 C   0  0
   15.6375  -15.4209    0.0000 C   0  0
   15.6380  -14.5958    0.0000 C   0  0
   16.4231  -14.3425    0.0000 C   0  0
   16.9051  -15.0112    0.0000 C   0  0  1  0  0  0
   16.4223  -15.6792    0.0000 O   0  0
   14.9209  -13.3542    0.0000 O   0  0
   13.4917  -16.6625    0.0000 O   0  0
   14.2125  -17.0709    0.0000 C   0  0
   14.9250  -16.6667    0.0000 C   0  0
   14.2042  -12.9334    0.0000 C   0  0
   17.7375  -15.0042    0.0000 C   0  0
   18.5667  -15.0042    0.0000 O   0  0
   18.1584  -15.7209    0.0000 C   0  0
   18.1584  -14.2834    0.0000 C   0  0
  3  4  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  4  5  1  0
  2 14  1  0
  5  6  2  0
  5 15  1  0
  6  7  1  0
 15 16  1  0
  2 10  2  0
  7  8  2  0
  1 17  1  0
  8  3  1  0
 14 18  1  0
  1  4  1  0
 12 19  1  6
  3  2  1  0
 19 20  1  0
 19 21  1  0
  9  1  2  0
 19 22  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C10648

> <Synonyms>
Balfourodinium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Balfourodinium

> <Canonical_Smiles>
COc1cccc2c(OC)c3C[C@@H](Oc3[n+](C)c12)C(C)(C)O

> <MMDid>
7638

> <Molecular_Formula>
C17H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.155433

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.8708  -12.5042    0.0000 C   0  0
    0.8708  -13.3333    0.0000 C   0  0
    1.5912  -13.7500    0.0000 C   0  0
    1.5912  -12.0917    0.0000 C   0  0
    2.3074  -12.5042    0.0000 C   0  0
    2.3038  -13.3333    0.0000 C   0  0
    3.0207  -13.7530    0.0000 N   0  0
    3.7369  -13.3394    0.0000 C   0  0
    3.7405  -12.5103    0.0000 C   0  0
    3.0278  -12.0947    0.0000 C   0  0
    3.0250  -11.2667    0.0000 O   0  0
    3.7375  -10.8500    0.0000 C   0  0
    4.4542  -11.2625    0.0000 C   0  0
    5.1708  -10.8458    0.0000 C   0  0
    5.8875  -11.2583    0.0000 C   0  0
    6.6042  -10.8417    0.0000 C   0  0
    7.3208  -11.2542    0.0000 C   0  0  3  0  0  0
    8.0375  -10.8375    0.0000 C   0  0
    8.7500  -11.2500    0.0000 C   0  0
    4.4500  -13.7542    0.0000 O   0  0
    5.1667  -10.0167    0.0000 C   0  0
    7.3167  -12.0833    0.0000 O   0  0
    8.0333  -10.0083    0.0000 C   0  0
    8.7500  -10.4208    0.0000 O   0  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  5  4  1  0
 14 15  1  0
  4  1  2  0
 15 16  1  0
  5  6  2  0
 16 17  1  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
  8 20  2  0
  9 10  2  0
 14 21  1  0
 10  5  1  0
 17 22  1  4
 18 23  1  0
 10 11  1  0
 18 24  1  0
M  END
> <Source_Id>
C10649

> <Synonyms>
Bucharaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bucharaine

> <Canonical_Smiles>
C\C(=C/COC1=CC(=O)Nc2ccccc12)\CCC(O)C(C)(C)O

> <MMDid>
7639

> <Molecular_Formula>
C19H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.178359

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    3.1250  -11.5458    0.0000 C   0  0
    3.1250  -12.3708    0.0000 C   0  0
    3.8412  -12.7875    0.0000 C   0  0
    3.8412  -11.1375    0.0000 C   0  0
    4.5573  -11.5458    0.0000 C   0  0
    4.5539  -12.3728    0.0000 C   0  0
    5.3353  -12.6317    0.0000 O   0  0
    5.8240  -11.9689    0.0000 C   0  0  1  0  0  0
    5.3408  -11.2936    0.0000 C   0  0  1  0  0  0
    6.6490  -11.9723    0.0000 C   0  0
    7.0589  -12.6846    0.0000 C   0  0
    7.8839  -12.6881    0.0000 C   0  0
    8.2952  -11.9795    0.0000 C   0  0
    7.8898  -11.2592    0.0000 C   0  0
    7.0648  -11.2557    0.0000 C   0  0
    3.8422  -13.6125    0.0000 O   0  0
    2.4107  -11.1372    0.0000 C   0  0
    1.6961  -11.5451    0.0000 C   0  0
    0.9860  -11.1364    0.0000 C   0  0
    4.5614  -14.0199    0.0000 C   0  0
    6.0115  -10.6683    0.0000 C   0  0
    9.1202  -11.9829    0.0000 O   0  0
    8.2893  -13.4084    0.0000 O   0  0
    9.1143  -13.4118    0.0000 C   0  0
  5  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  2  0
  3 16  1  0
  6  7  1  0
  1 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 16 20  1  0
  4  1  2  0
  8 10  1  1
  9 21  1  6
  1  2  1  0
 13 22  1  0
  2  3  2  0
 12 23  1  0
  3  6  1  0
 23 24  1  0
M  END
> <Source_Id>
C10650

> <Synonyms>
Licarin A
 (+)(-)-trans-Dehydrodiisoeugenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Licarin A

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2Oc3c(OC)cc(\C=C\C)cc3[C@@H]2C

> <MMDid>
7640

> <Molecular_Formula>
C20H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.15181

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   19.4971  -13.4809    0.0000 C   0  0
   18.2817  -14.1807    0.0000 C   0  0
   18.2851  -15.5845    0.0000 C   0  0
   19.4907  -16.2800    0.0000 C   0  0
   20.7059  -15.5801    0.0000 C   0  0
   20.7155  -14.1850    0.0000 C   0  0
   17.0701  -13.4761    0.0000 O   0  0
   21.9226  -16.2827    0.0000 C   0  0
   17.0708  -16.2860    0.0000 C   0  0
   15.8598  -15.5887    0.0000 C   0  0
   14.6455  -16.2901    0.0000 C   0  0
   14.6492  -17.6917    0.0000 C   0  0
   15.8576  -18.3892    0.0000 C   0  0
   17.0721  -17.6876    0.0000 C   0  0
   15.8627  -14.1839    0.0000 O   0  0
   15.8613  -19.7906    0.0000 C   0  0
   23.1324  -15.5872    0.0000 C   0  0
   24.3394  -16.2872    0.0000 C   0  0
   14.6531  -20.4882    0.0000 C   0  0
   14.6532  -21.8835    0.0000 C   0  0
  2  7  1  0
  2  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  8  1  0
 10 15  1  0
  3  4  2  0
 13 16  1  0
  4  5  1  0
  5  6  2  0
  8 17  1  0
  6  1  1  0
 17 18  2  0
  3  9  1  0
 16 19  1  0
  1  2  2  0
 19 20  2  0
M  END
> <Source_Id>
C10651

> <Synonyms>
Magnolol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnolol

> <Canonical_Smiles>
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O

> <MMDid>
7641

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    1.6625  -11.7375    0.0000 C   0  0
    1.6625  -12.5667    0.0000 C   0  0
    2.3829  -12.9833    0.0000 C   0  0
    2.3829  -11.3250    0.0000 C   0  0
    3.0990  -11.7375    0.0000 C   0  0
    3.0955  -12.5667    0.0000 C   0  0
    3.8082  -12.9864    0.0000 N   0  0
    4.5286  -12.5728    0.0000 C   0  0
    4.5321  -11.7436    0.0000 C   0  0
    3.8153  -11.3281    0.0000 C   0  0
    5.2458  -11.3333    0.0000 C   0  0  3  0  0  0
    5.9625  -11.7458    0.0000 C   0  0  3  0  0  0
    5.9615  -12.5733    0.0000 O   0  0
    6.6782  -12.9900    0.0000 C   0  0
    7.3958  -12.5792    0.0000 C   0  0  3  0  0  0
    7.3968  -11.7475    0.0000 C   0  0
    6.6802  -11.3350    0.0000 C   0  0
    3.8083  -10.4958    0.0000 O   0  0
    5.2417  -12.9875    0.0000 O   0  0
    5.2417  -10.5042    0.0000 C   0  0
    6.0833  -13.5750    0.0000 C   0  0
    7.2625  -13.5750    0.0000 C   0  0
    8.1083  -12.9917    0.0000 O   0  0
    5.9583  -10.9167    0.0000 C   0  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  6  7  1  0
 10 18  1  0
  7  8  1  0
  8 19  2  0
  8  9  1  0
 11 20  1  4
  9 10  2  0
 14 21  1  0
 10  5  1  0
 14 22  1  0
 15 23  1  4
  9 11  1  0
 12 24  1  4
M  END
> <Source_Id>
C10652

> <Synonyms>
Bucharidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bucharidine

> <Canonical_Smiles>
CC(C1=C(O)c2ccccc2NC1=O)C3(C)CCC(O)C(C)(C)O3

> <MMDid>
7642

> <Molecular_Formula>
C19H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.178359

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    1.7667  -11.4167    0.0000 C   0  0
    1.7667  -12.2458    0.0000 C   0  0
    2.4870  -12.6625    0.0000 C   0  0
    2.4870  -11.0042    0.0000 C   0  0
    3.2032  -11.4167    0.0000 C   0  0
    3.1997  -12.2458    0.0000 C   0  0
    3.9165  -12.6655    0.0000 N   0  0
    3.9236  -11.0072    0.0000 C   0  0
    4.6363  -11.4228    0.0000 C   0  0
    4.6288  -12.2498    0.0000 C   0  0
    5.3419  -12.6718    0.0000 C   0  0
    6.0624  -12.2627    0.0000 C   0  0
    6.0698  -11.4357    0.0000 C   0  0
    5.3568  -11.0178    0.0000 C   0  0
    6.7875  -11.0292    0.0000 C   0  0
    7.5000  -11.4458    0.0000 C   0  0
    8.2208  -11.0417    0.0000 C   0  0
    8.9333  -11.4583    0.0000 C   0  0
    1.0458  -12.6583    0.0000 O   0  0
    2.4833  -13.4875    0.0000 O   0  0
    3.2000  -13.9000    0.0000 C   0  0
    3.9083  -13.4917    0.0000 C   0  0
    3.9167  -10.1750    0.0000 O   0  0
    5.3500  -10.1875    0.0000 O   0  0
    6.7750  -12.6792    0.0000 O   0  0
    8.2167  -10.2125    0.0000 C   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
 13 15  1  0
  6  7  1  0
 15 16  1  0
  7 10  1  0
 16 17  2  0
  9  8  1  0
 17 18  1  0
  8  5  1  0
  2 19  1  0
  5  4  1  0
  3 20  1  0
  4  1  2  0
 20 21  1  0
  7 22  1  0
  1  2  1  0
  8 23  2  0
  2  3  2  0
 14 24  1  0
  3  6  1  0
 12 25  1  0
  9 10  2  0
 17 26  1  0
M  END
> <Source_Id>
C10653

> <Synonyms>
Buntanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Buntanine

> <Canonical_Smiles>
COc1c(O)ccc2C(=O)c3c(O)c(CC=C(C)C)c(O)cc3N(C)c12

> <MMDid>
7643

> <Molecular_Formula>
C20H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.141974

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    7.1049   -3.2646    0.0000 C   0  0
    7.8213   -2.8452    0.0000 C   0  0
    8.5442   -4.0871    0.0000 C   0  0
    8.5353   -3.2565    0.0000 C   0  0
    9.2518   -2.8362    0.0000 C   0  0
    9.9735   -3.2445    0.0000 C   0  0
    9.9787   -4.0730    0.0000 C   0  0
    9.2658   -4.4954    0.0000 N   0  0
    7.1097   -4.0965    0.0000 C   0  0
    7.8280   -4.5058    0.0000 C   0  0
    7.6631   -5.3173    0.0000 O   0  0
    6.8419   -5.4056    0.0000 C   0  0
    6.4994   -4.6540    0.0000 O   0  0
    9.2642   -5.3263    0.0000 C   0  0
   10.6963   -4.4921    0.0000 O   0  0
    9.2500   -2.0103    0.0000 O   0  0
    9.9687   -1.5971    0.0000 C   0  0
  7  8  1  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  8 14  1  0
  4  5  1  0
  7 15  2  0
  5  6  2  0
  5 16  1  0
  6  7  1  0
 16 17  1  0
M  END
> <Source_Id>
C10654

> <Synonyms>
Casimiroin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Casimiroin

> <Canonical_Smiles>
COC1=CC(=O)N(C)c2c3OCOc3ccc12

> <MMDid>
7644

> <Molecular_Formula>
C12H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.068809

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   15.3167  -15.0042    0.0000 C   0  0
   14.6000  -15.4167    0.0000 N   0  0
   14.5980  -13.7618    0.0000 C   0  0
   15.3157  -14.1767    0.0000 C   0  0
   18.1755  -16.6542    0.0000 C   0  0
   17.4593  -16.2375    0.0000 C   0  0
   17.4593  -15.4084    0.0000 C   0  0
   18.1755  -14.9959    0.0000 C   0  0
   18.8958  -16.2375    0.0000 C   0  0
   18.8934  -15.4067    0.0000 C   0  0
   19.6830  -15.1489    0.0000 O   0  0
   20.1750  -15.8204    0.0000 C   0  0
   19.6870  -16.4907    0.0000 O   0  0
   16.7500  -15.0000    0.0000 C   0  0
   16.0333  -15.4125    0.0000 C   0  0
   13.8814  -14.1784    0.0000 C   0  0
   13.8834  -15.0040    0.0000 C   0  0
   13.1689  -15.4165    0.0000 C   0  0
   12.4523  -15.0076    0.0000 C   0  0
   12.4503  -14.1820    0.0000 C   0  0
   13.1648  -13.7654    0.0000 C   0  0
   14.6000  -12.9334    0.0000 O   0  0
   13.8833  -12.5209    0.0000 C   0  0
  2 17  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 16  3  1  0
  7 14  1  0
  9  5  2  0
 14 15  1  0
 15  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  2  0
  3  4  2  0
  4  1  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3 22  1  0
  1  2  2  0
 22 23  1  0
M  END
> <Source_Id>
C10655

> <Synonyms>
Cusparine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cusparine

> <Canonical_Smiles>
COc1cc(CCc2ccc3OCOc3c2)nc4ccccc14

> <MMDid>
7645

> <Molecular_Formula>
C19H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.120844

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
   10.0880   -7.1167    0.0000 N   0  0
   10.0880   -5.4667    0.0000 C   0  0
    9.3760   -5.8792    0.0000 C   0  0
    9.3795   -6.7042    0.0000 C   0  0
    8.6668   -7.1197    0.0000 C   0  0
    7.9506   -6.7103    0.0000 C   0  0
    7.9470   -5.8853    0.0000 C   0  0
    8.6597   -5.4697    0.0000 C   0  0
   10.8042   -6.7042    0.0000 C   0  0
   10.8017   -5.8775    0.0000 N   0  0
   11.5872   -5.6197    0.0000 C   0  0
   12.0750   -6.2871    0.0000 C   0  0
   11.5911   -6.9573    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
M  END
> <Source_Id>
C10656

> <Synonyms>
Deoxypeganine
 3-Deoxyvasicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxypeganine

> <Canonical_Smiles>
C1CN2Cc3ccccc3N=C2C1

> <MMDid>
7646

> <Molecular_Formula>
C11H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.100048

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   10.0265   -4.7244    0.0000 O   0  0
   10.7003   -5.2058    0.0000 C   0  0  1  0  0  0
   10.4428   -5.9942    0.0000 C   0  0  2  0  0  0
    9.6137   -5.9915    0.0000 C   0  0  1  0  0  0
    9.3591   -5.2066    0.0000 C   0  0  2  0  0  0
    8.5377   -5.2230    0.0000 C   0  0
   10.9169   -6.6620    0.0000 C   0  0
    8.3967   -8.1394    0.0000 C   0  0
    7.9885   -7.4243    0.0000 C   0  0
    8.4019   -6.7087    0.0000 C   0  0
    9.2263   -6.7140    0.0000 C   0  0
    9.6387   -7.4291    0.0000 C   0  0
    9.2226   -8.1390    0.0000 C   0  0
   10.4668   -7.4268    0.0000 O   0  0
    7.9866   -8.8529    0.0000 O   0  0
    7.1656   -7.4178    0.0000 O   0  0
   10.8757   -8.1416    0.0000 C   0  0
    7.1621   -8.8530    0.0000 C   0  0
    6.7490   -8.1324    0.0000 C   0  0
   11.9319   -5.9224    0.0000 C   0  0
   11.5236   -5.2072    0.0000 C   0  0
   11.9372   -4.4917    0.0000 C   0  0
   12.7651   -4.4948    0.0000 C   0  0
   13.1775   -5.2100    0.0000 C   0  0
   12.7578   -5.9219    0.0000 C   0  0
   13.1711   -6.6366    0.0000 O   0  0
   13.9983   -5.2118    0.0000 O   0  0
   14.0012   -6.6375    0.0000 C   0  0
   11.5298   -3.7760    0.0000 O   0  0
   11.9483   -3.0633    0.0000 C   0  0
   14.4051   -5.9230    0.0000 C   0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
  4 11  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  3  7  1  1
  1  2  1  0
 12 14  1  0
  8 15  1  0
  8  9  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 22 29  1  0
 25 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 29 30  1  0
  2 21  1  6
  9 16  1  0
 27 31  1  0
M  END
> <Source_Id>
C10657

> <Synonyms>
Magnosalicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnosalicin

> <Canonical_Smiles>
COc1cc(OC)c(cc1OC)[C@H]2O[C@@H](C)[C@H]([C@@H]2C)c3cc(OC)c(OC)cc3OC

> <MMDid>
7647

> <Molecular_Formula>
C24H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.214805

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    5.7832  -11.7488    0.0000 C   0  0  1  0  0  0
    5.0593  -13.8238    0.0000 C   0  0
    5.7797  -14.2405    0.0000 C   0  0
    6.4958  -13.8238    0.0000 C   0  0
    6.4958  -12.9947    0.0000 C   0  0
    5.7797  -12.5822    0.0000 C   0  0
    3.6333  -10.5041    0.0000 C   0  0
    3.6333  -11.3333    0.0000 C   0  0
    4.3537  -11.7458    0.0000 C   0  0
    4.3537  -10.0875    0.0000 C   0  0
    5.0698  -10.5041    0.0000 C   0  0
    5.0663  -11.3333    0.0000 C   0  0
    6.5036  -11.3394    0.0000 C   0  0  2  0  0  0
    6.5071  -10.5102    0.0000 C   0  0
    5.7902  -10.0905    0.0000 C   0  0
    7.2148  -12.5827    0.0000 O   0  0
    5.7807  -15.0697    0.0000 O   0  0
    4.3409  -14.2409    0.0000 O   0  0
    7.2275  -10.0966    0.0000 C   0  0
    4.3547   -9.2583    0.0000 O   0  0
    4.3556  -12.5750    0.0000 O   0  0
    2.9149  -11.7462    0.0000 O   0  0
    5.0739   -8.8467    0.0000 C   0  0
    2.2002  -11.3340    0.0000 C   0  0
    5.0752  -12.9900    0.0000 C   0  0
    3.6379  -12.9933    0.0000 C   0  0
    7.2424  -11.5527    0.0000 C   0  0
    7.9289  -12.9957    0.0000 C   0  0
    5.0626  -15.4831    0.0000 C   0  0
    3.6220  -13.8246    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  1  6  1  1
  5 16  1  0
 25  2  1  0
  3 17  1  0
  2  3  2  0
  2 18  1  0
  7  8  1  0
 14 19  1  0
  8  9  2  0
 10 20  1  0
  9 12  1  0
  9 21  1  0
 11 10  1  0
  8 22  1  0
 10  7  2  0
 20 23  1  0
  3  4  1  0
 22 24  1  0
  4  5  2  0
  5  6  1  0
 21 26  1  0
  6 25  2  0
 13 27  1  6
 11 12  2  0
 16 28  1  0
 12  1  1  0
 17 29  1  0
  1 13  1  0
 18 30  1  0
M  END
> <Source_Id>
C10658

> <Synonyms>
Magnoshinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnoshinin

> <Canonical_Smiles>
COc1cc(OC)c(cc1OC)[C@@H]2[C@@H](C)C(=Cc3c(OC)cc(OC)c(OC)c23)C

> <MMDid>
7648

> <Molecular_Formula>
C24H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.20424

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   16.3880  -14.9292    0.0000 N   0  0
   16.3880  -13.2792    0.0000 C   0  0
   15.6760  -13.6917    0.0000 C   0  0
   15.6795  -14.5167    0.0000 C   0  0
   14.9668  -14.9322    0.0000 C   0  0
   14.2506  -14.5228    0.0000 C   0  0
   14.2470  -13.6978    0.0000 C   0  0
   14.9597  -13.2823    0.0000 C   0  0
   17.1042  -14.5167    0.0000 C   0  0
   17.1017  -13.6900    0.0000 N   0  0
   17.8872  -13.4322    0.0000 C   0  0
   18.3750  -14.0996    0.0000 C   0  0
   17.8911  -14.7698    0.0000 C   0  0
   16.3958  -12.4542    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  2  0
M  END
> <Source_Id>
C10659

> <Synonyms>
Deoxyvasicinone
 2,3-Trimethylene-4-quinazolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyvasicinone

> <Canonical_Smiles>
O=C1N2CCCC2=Nc3ccccc13

> <MMDid>
7649

> <Molecular_Formula>
C11H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.079313

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   16.3880  -16.6791    0.0000 N   0  0
   16.3880  -15.0291    0.0000 C   0  0
   15.6760  -15.4416    0.0000 C   0  0
   15.6795  -16.2666    0.0000 C   0  0
   14.9668  -16.6822    0.0000 C   0  0
   14.2506  -16.2727    0.0000 C   0  0
   14.2470  -15.4477    0.0000 C   0  0
   14.9597  -15.0322    0.0000 C   0  0
   17.1042  -16.2666    0.0000 C   0  0
   17.1017  -15.4400    0.0000 C   0  0
   17.8872  -15.1821    0.0000 C   0  0
   18.3750  -15.8495    0.0000 C   0  0
   17.8911  -16.5198    0.0000 O   0  0
   16.3958  -14.2041    0.0000 O   0  0
   15.6833  -13.7875    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  1  0
  4  5  1  0
 14 15  1  0
M  END
> <Source_Id>
C10660

> <Synonyms>
Dictamnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dictamnine

> <Canonical_Smiles>
COc1c2ccoc2nc3ccccc13

> <MMDid>
7650

> <Molecular_Formula>
C12H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.063329

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   17.4630  -16.4542    0.0000 C   0  0
   16.7510  -16.0375    0.0000 C   0  0
   16.7510  -15.2084    0.0000 C   0  0
   17.4630  -14.7959    0.0000 C   0  0
   18.1833  -16.0375    0.0000 C   0  0
   18.1795  -15.2110    0.0000 C   0  0
   18.9646  -14.9533    0.0000 O   0  0
   19.4551  -15.6205    0.0000 C   0  0
   18.9707  -16.2922    0.0000 O   0  0
   16.0332  -14.7974    0.0000 C   0  0
   15.3149  -15.2104    0.0000 N   0  0
   15.3137  -13.5521    0.0000 C   0  0
   16.0326  -13.9682    0.0000 C   0  0
   14.5954  -13.9693    0.0000 C   0  0
   14.6004  -14.7956    0.0000 C   0  0
   13.8867  -15.2110    0.0000 C   0  0
   13.1680  -14.8043    0.0000 C   0  0
   13.1630  -13.9779    0.0000 C   0  0
   13.8767  -13.5583    0.0000 C   0  0
  9  5  1  0
  4  6  2  0
  5  1  2  0
  1  2  1  0
 10 11  2  0
 11 15  1  0
 14 12  1  0
 12 13  2  0
 13 10  1  0
  3 10  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <Source_Id>
C10661

> <Synonyms>
Dubamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dubamine

> <Canonical_Smiles>
C1Oc2ccc(cc2O1)c3ccc4ccccc4n3

> <MMDid>
7651

> <Molecular_Formula>
C16H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.078979

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   15.7630  -20.8708    0.0000 N   0  0
   15.7630  -19.2125    0.0000 C   0  0
   15.0468  -19.6250    0.0000 C   0  0
   15.0503  -20.4542    0.0000 C   0  0
   14.3335  -20.8739    0.0000 C   0  0
   13.6131  -20.4603    0.0000 C   0  0
   13.6095  -19.6311    0.0000 C   0  0
   14.3264  -19.2156    0.0000 C   0  0
   16.4833  -20.4542    0.0000 C   0  0
   16.4838  -19.6291    0.0000 C   0  0
   17.2689  -19.3758    0.0000 C   0  0
   17.7509  -20.0445    0.0000 C   0  0
   17.2681  -20.7125    0.0000 O   0  0
   15.7667  -18.3875    0.0000 O   0  0
   15.0500  -17.9667    0.0000 C   0  0
   18.5833  -20.0375    0.0000 C   0  0  3  0  0  0
   19.4125  -20.0375    0.0000 O   0  0
   19.0042  -20.7542    0.0000 C   0  0
   19.0042  -19.3167    0.0000 C   0  0
   19.8291  -20.7481    0.0000 O   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  4  5  1  0
  2 14  1  0
  5  6  2  0
  6  7  1  0
  2 10  2  0
  7  8  2  0
  8  3  1  0
 14 15  1  0
  1  4  1  0
 12 16  1  0
  3  2  1  0
 16 17  1  4
 16 18  1  0
  9  1  2  0
 16 19  1  0
  3  4  2  0
 18 20  1  0
M  END
> <Source_Id>
C10662

> <Synonyms>
Dubinidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dubinidine

> <Canonical_Smiles>
COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO

> <MMDid>
7652

> <Molecular_Formula>
C15H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.115759

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    3.6250  -11.6208    0.0000 C   0  0
    3.6250  -12.4500    0.0000 C   0  0
    4.3454  -12.8667    0.0000 C   0  0
    4.3454  -11.2083    0.0000 C   0  0
    5.0615  -11.6208    0.0000 C   0  0
    5.0580  -12.4500    0.0000 C   0  0
    5.7749  -12.8697    0.0000 N   0  0
    6.4953  -12.4561    0.0000 C   0  0
    6.4988  -11.6269    0.0000 C   0  0
    5.7819  -11.2114    0.0000 C   0  0
    5.7750  -10.3792    0.0000 O   0  0
    5.7667  -13.6958    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  1  2  1  0
  7 12  1  0
M  END
> <Source_Id>
C10663

> <Synonyms>
Echinopsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echinopsine

> <Canonical_Smiles>
CN1C=CC(=O)c2ccccc12

> <MMDid>
7653

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    4.3458  -11.8958    0.0000 C   0  0
    4.3458  -12.7250    0.0000 C   0  0
    5.0662  -13.1375    0.0000 C   0  0
    5.7824  -12.7250    0.0000 C   0  0
    5.7824  -11.8958    0.0000 C   0  0
    5.0662  -11.4792    0.0000 C   0  0
    5.0672  -13.9667    0.0000 O   0  0
    6.5013  -13.1370    0.0000 O   0  0
    3.6274  -13.1379    0.0000 O   0  0
    5.0672  -10.6500    0.0000 C   0  0
    5.7864  -10.2384    0.0000 C   0  0
    4.3491  -10.2366    0.0000 O   0  0
    7.2196  -12.7239    0.0000 C   0  0
    2.9086  -12.7257    0.0000 C   0  0
  3  7  1  0
  1  2  1  0
  4  8  1  0
  2  3  2  0
  2  9  1  0
  3  4  1  0
  6 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
  8 13  1  0
  9 14  1  0
M  END
> <Source_Id>
C10664

> <Synonyms>
Acetosyringone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetosyringone

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C(=O)C

> <MMDid>
7654

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   10.9542   -7.4583    0.0000 C   0  0
   10.9542   -8.2875    0.0000 C   0  0
   11.6745   -8.7000    0.0000 C   0  0
   11.6745   -7.0417    0.0000 C   0  0
   12.3907   -7.4583    0.0000 C   0  0
   12.3872   -8.2875    0.0000 C   0  0
   13.1040   -8.7030    0.0000 N   0  3
   13.8203   -8.2936    0.0000 C   0  0
   13.8238   -7.4644    0.0000 C   0  0
   13.1111   -7.0447    0.0000 C   0  0
   13.1042   -6.2125    0.0000 O   0  0
   13.0958   -9.5292    0.0000 C   0  0
   12.3863   -5.8059    0.0000 C   0  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  1  2  1  0
  7 12  1  0
  2  3  2  0
 11 13  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C10665

> <Synonyms>
Echinorine
 Quinolinium, 4-methoxy-1-methyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echinorine

> <Canonical_Smiles>
COc1cc[n+](C)c2ccccc12

> <MMDid>
7655

> <Molecular_Formula>
C11H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
174.092438

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    0.8750  -11.6208    0.0000 C   0  0
    0.8750  -12.4500    0.0000 C   0  0
    1.5954  -12.8667    0.0000 C   0  0
    1.5954  -11.2083    0.0000 C   0  0
    2.3115  -11.6208    0.0000 C   0  0
    2.3080  -12.4500    0.0000 C   0  0
    3.0249  -12.8697    0.0000 N   0  0
    3.0319  -11.2114    0.0000 C   0  0
    3.7446  -11.6269    0.0000 C   0  0
    3.7372  -12.4539    0.0000 C   0  0
    4.4502  -12.8760    0.0000 C   0  0
    5.1707  -12.4668    0.0000 C   0  0
    5.1782  -11.6398    0.0000 C   0  0
    4.4651  -11.2220    0.0000 C   0  0
    5.8833  -12.8833    0.0000 O   0  0
    6.6000  -12.4667    0.0000 C   0  0
    7.3167  -12.8833    0.0000 C   0  0
    8.0333  -12.4667    0.0000 C   0  0
    8.7458  -12.8833    0.0000 C   0  0
    3.0167  -13.6958    0.0000 C   0  0
    3.0250  -10.3792    0.0000 O   0  0
    4.4583  -10.3917    0.0000 O   0  0
    8.0292  -11.6375    0.0000 C   0  0
    5.8917  -11.2250    0.0000 O   0  0
    6.6083  -11.6375    0.0000 C   0  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
 12 15  1  0
  6  7  1  0
 15 16  1  0
  7 10  1  0
 16 17  1  0
  9  8  1  0
 17 18  2  0
  8  5  1  0
 18 19  1  0
  5  4  1  0
  7 20  1  0
  4  1  2  0
  8 21  2  0
 14 22  1  0
  1  2  1  0
 18 23  1  0
  2  3  2  0
 13 24  1  0
  3  6  1  0
 24 25  1  0
M  END
> <Source_Id>
C10666

> <Synonyms>
Evoprenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evoprenine

> <Canonical_Smiles>
COc1c(OCC=C(C)C)cc2N(C)c3ccccc3C(=O)c2c1O

> <MMDid>
7656

> <Molecular_Formula>
C20H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.147059

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    3.8667  -11.6250    0.0000 C   0  0
    3.8667  -12.4542    0.0000 C   0  0
    4.5829  -12.8708    0.0000 C   0  0
    5.2990  -12.4542    0.0000 C   0  0
    5.2990  -11.6250    0.0000 C   0  0
    4.5829  -11.2125    0.0000 C   0  0
    4.5839  -10.3833    0.0000 C   0  0
    5.3031   -9.9676    0.0000 C   0  0
    3.8699   -9.9658    0.0000 O   0  0
    4.5839  -13.7000    0.0000 O   0  0
    6.0180  -12.8703    0.0000 C   0  0
    6.7363  -12.4531    0.0000 O   0  0
    3.8699  -14.1134    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
  6  1  1  0
 11 12  2  0
 10 13  1  0
M  END
> <Source_Id>
C10667

> <Synonyms>
3-Acetyl-6-methoxybenzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Acetyl-6-methoxybenzaldehyde

> <Canonical_Smiles>
COc1ccc(cc1C=O)C(=O)C

> <MMDid>
7657

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   11.5963   -6.6167    0.0000 C   0  0
   11.5963   -4.9583    0.0000 C   0  0
   10.8802   -5.3750    0.0000 C   0  0
   10.8837   -6.2042    0.0000 C   0  0
   10.1668   -6.6197    0.0000 N   0  0
   10.1598   -4.9614    0.0000 C   0  0
    9.4429   -5.3811    0.0000 C   0  0
    9.4504   -6.2081    0.0000 C   0  0
    8.7373   -6.6260    0.0000 C   0  0
    8.0210   -6.2210    0.0000 C   0  0
    8.0135   -5.3940    0.0000 C   0  0
    8.7224   -4.9720    0.0000 C   0  0
   12.3167   -6.2042    0.0000 C   0  0
   12.3186   -5.3747    0.0000 C   0  0
   13.1083   -5.1215    0.0000 O   0  0
   13.5917   -5.7903    0.0000 C   0  0
   13.1051   -6.4610    0.0000 O   0  0
   10.1667   -4.1292    0.0000 O   0  0
   11.6000   -4.1333    0.0000 O   0  0
   10.8834   -3.7208    0.0000 C   0  0
  3  2  1  0
  3  4  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  5  8  1  0
  7  6  1  0
  6  3  1  0
  2 14  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  6 18  2  0
 13  1  2  0
  2 19  1  0
  1  4  1  0
 19 20  1  0
M  END
> <Source_Id>
C10668

> <Synonyms>
Evoxanthidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evoxanthidine

> <Canonical_Smiles>
COc1c2OCOc2cc3Nc4ccccc4C(=O)c13

> <MMDid>
7658

> <Molecular_Formula>
C15H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.068809

$$$$

  SciTegic01210910582D

 48 50  0  0  0  0            999 V2000
    7.8667  -10.9292    0.0000 C   0  0
    7.8667  -11.7375    0.0000 C   0  0
    8.5704  -12.1458    0.0000 C   0  0
    9.2657  -11.7375    0.0000 C   0  0
    9.2657  -10.9292    0.0000 C   0  0
    8.5704  -10.5250    0.0000 C   0  0
    8.5714  -12.9542    0.0000 O   0  0
    8.5714   -9.7167    0.0000 C   0  0
    7.1649  -10.5246    0.0000 O   0  0
    9.9680  -10.5255    0.0000 O   0  0
    9.9680  -12.1453    0.0000 C   0  0
   10.6655  -10.9302    0.0000 C   0  0
    6.9066  -12.2670    0.0000 C   0  0
   10.6655  -11.7406    0.0000 C   0  0
   11.3678  -12.1442    0.0000 C   0  0
   12.0694  -11.7395    0.0000 C   0  0
    9.9686  -12.9536    0.0000 O   0  0
    3.4640  -12.2543    0.0000 C   0  0
    4.4443  -11.6902    0.0000 C   0  0
    5.1240  -12.0874    0.0000 C   0  0
    4.4408  -10.9002    0.0000 C   0  0
    5.8163  -11.6867    0.0000 C   0  0
    5.1240  -12.8775    0.0000 O   0  0
    5.1206  -10.5030    0.0000 C   0  0
    3.7528  -10.5030    0.0000 O   0  0
    5.8128  -10.8968    0.0000 C   0  0
    5.1206   -9.7129    0.0000 C   0  0
    6.5001  -10.5038    0.0000 O   0  0
    4.4374   -9.3123    0.0000 O   0  0
    2.4883  -11.6902    0.0000 C   0  0
    2.4883  -10.8968    0.0000 C   0  0
    1.8002  -12.0908    0.0000 C   0  0
    1.8002  -10.5030    0.0000 C   0  0
    1.1196  -11.6902    0.0000 C   0  0
    1.8037  -12.8809    0.0000 O   0  0
    1.1196  -10.8968    0.0000 C   0  0
    1.8037   -9.7095    0.0000 C   0  0
    0.4281  -10.5038    0.0000 O   0  0
    3.1728  -10.5037    0.0000 O   0  0
    5.8236   -9.3106    0.0000 C   0  0
    0.4163  -12.0919    0.0000 C   0  0
    0.4236   -9.6913    0.0000 C   0  0
   -0.2801  -11.6853    0.0000 C   0  0
    0.4134  -12.9003    0.0000 O   0  0
   -0.9835  -12.0870    0.0000 C   0  0
   -1.6841  -11.6804    0.0000 C   0  0
    5.8257   -8.5022    0.0000 C   0  0
    6.5288   -8.0999    0.0000 C   0  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  6  8  1  0
 11 17  2  0
  2  3  1  0
  1  9  1  0
  3  4  2  0
  5 10  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 22 13  1  0
 24 27  1  0
 26 28  1  0
 30 31  1  0
 30 32  2  0
 31 33  2  0
 32 34  1  0
 32 35  1  0
 33 36  1  0
 33 37  1  0
 36 38  1  0
 34 36  2  0
 27 29  2  0
 31 39  1  0
 30 18  1  0
 24 26  2  0
  4  5  1  0
 27 40  1  0
  4 11  1  0
 34 41  1  0
  5  6  2  0
 38 42  1  0
 10 12  1  0
 41 43  1  0
  6  1  1  0
 41 44  2  0
  2 13  1  0
 43 45  1  0
 45 46  1  0
 11 14  1  0
 40 47  1  0
  3  7  1  0
 47 48  1  0
M  END
> <Source_Id>
C10669

> <Synonyms>
Agrimol C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agrimol C

> <Canonical_Smiles>
CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c1O

> <MMDid>
7659

> <Molecular_Formula>
C36H44O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.28328

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   14.9296   -7.7500    0.0000 N   0  0
   14.9296   -6.0917    0.0000 C   0  0
   14.2135   -6.5042    0.0000 C   0  0
   14.2170   -7.3334    0.0000 C   0  0
   13.5001   -7.7531    0.0000 C   0  0
   12.7797   -7.3395    0.0000 C   0  0
   12.7762   -6.5103    0.0000 C   0  0
   13.4931   -6.0948    0.0000 C   0  0
   15.6458   -7.3334    0.0000 C   0  0
   15.6434   -6.5025    0.0000 C   0  0
   16.4330   -6.2447    0.0000 C   0  0
   16.9250   -6.9163    0.0000 C   0  0
   16.4370   -7.5907    0.0000 O   0  0
   12.0667   -7.7542    0.0000 O   0  0
   11.3500   -7.3375    0.0000 C   0  0
   10.6333   -7.7542    0.0000 C   0  0  3  0  0  0
    9.9167   -7.3375    0.0000 C   0  0
    9.2042   -7.7542    0.0000 C   0  0
   13.5042   -8.5750    0.0000 O   0  0
   14.2208   -8.9834    0.0000 C   0  0
   14.9333   -5.2667    0.0000 O   0  0
   14.2167   -4.8500    0.0000 C   0  0
   10.6375   -8.5834    0.0000 O   0  0
    9.9208   -6.5084    0.0000 C   0  0
    9.2042   -6.9209    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  6 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  3  1  0
  5 19  1  0
  9  1  2  0
 19 20  1  0
  1  4  1  0
  2 21  1  0
  3  2  1  0
 21 22  1  0
  2 10  2  0
 16 23  1  4
 17 24  1  0
  9 10  1  0
 17 25  1  0
M  END
> <Source_Id>
C10670

> <Synonyms>
Evoxine
 2,3-Butanediol, 1-((4,8-dimethoxyfuro(2,3-b)quinolin-7-yl)oxy)-3-methyl-, (+)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evoxine

> <Canonical_Smiles>
COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12

> <MMDid>
7660

> <Molecular_Formula>
C18H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.136889

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   10.5542    0.1500    0.0000 C   0  0
   10.5542   -0.6499    0.0000 C   0  0  2  0  0  0
    9.8546   -1.0458    0.0000 C   0  0
    9.1635   -0.6499    0.0000 C   0  0
    9.1635    0.1500    0.0000 C   0  0
    9.8546    0.5542    0.0000 C   0  0
   11.2434    0.5546    0.0000 O   0  0
    8.4695    0.5537    0.0000 O   0  0
    9.8536    1.3542    0.0000 C   0  0
    9.8536   -1.8500    0.0000 O   0  0
    8.4750   -1.0416    0.0000 C   0  0
    7.7833   -0.6458    0.0000 C   0  0  1  0  0  0
    7.0917   -1.0416    0.0000 C   0  0
    6.4042   -0.6416    0.0000 C   0  0
    8.4740   -1.8458    0.0000 O   0  0
    7.7851    0.1542    0.0000 C   0  0
   10.5583   -1.4500    0.0000 C   0  0
   11.6333   -1.1416    0.0000 C   0  0
   14.0875    0.1626    0.0000 C   0  0
   14.0875   -0.6375    0.0000 C   0  0
   13.3921   -1.0333    0.0000 C   0  0
   12.7010   -0.6375    0.0000 C   0  0
   12.7010    0.1626    0.0000 C   0  0
   13.3921    0.5667    0.0000 C   0  0
   13.3911    1.3667    0.0000 C   0  0
   12.6970    1.7658    0.0000 O   0  0
   14.7810    0.5670    0.0000 O   0  0
   14.7810   -1.0337    0.0000 C   0  0
   13.3911   -1.8375    0.0000 O   0  0
   12.0070    0.5661    0.0000 O   0  0
   15.5006    0.1522    0.0000 C   0  0
   14.1042    1.7833    0.0000 C   0  0
   14.8208    1.3750    0.0000 C   0  0
   15.5375    1.7875    0.0000 C   0  0
  2 18  1  6
  6  9  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 24 25  1  0
  6  1  2  0
 25 26  2  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 19 27  1  0
 11 15  2  0
  1  2  1  0
 20 28  1  0
 12 16  1  1
 21 29  1  0
  5  8  1  0
 23 30  1  0
 18 22  1  0
 27 31  1  0
 25 32  1  0
  2 17  1  1
 32 33  1  0
  2  3  1  0
 33 34  1  0
M  END
> <Source_Id>
C10671

> <Synonyms>
Agrimophol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Agrimophol

> <Canonical_Smiles>
CCCC(=O)c1c(O)c(C[C@@]2(C)C(=C(C)C(=C(C(=O)[C@H](C)CC)C2=O)O)O)c(O)c(C)c1OC

> <MMDid>
7661

> <Molecular_Formula>
C26H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.22537

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
   14.0750   -5.4917    0.0000 C   0  0
   14.0750   -6.2958    0.0000 C   0  0
   13.3796   -6.6958    0.0000 C   0  0
   12.6884   -6.2958    0.0000 C   0  0
   12.6884   -5.4917    0.0000 C   0  0
   13.3796   -5.0916    0.0000 C   0  0
   17.5750   -5.5291    0.0000 C   0  0
   17.5750   -6.3292    0.0000 C   0  0
   16.8755   -6.7291    0.0000 C   0  0
   16.1843   -6.3292    0.0000 C   0  0
   16.1843   -5.5291    0.0000 C   0  0
   16.8755   -5.1292    0.0000 C   0  0
   15.1250   -6.8708    0.0000 C   0  0
   16.8745   -7.5334    0.0000 O   0  0
   18.2643   -6.7295    0.0000 C   0  0
   18.2643   -5.1288    0.0000 O   0  0
   18.9581   -5.5284    0.0000 C   0  0
   16.8745   -4.3250    0.0000 C   0  0
   15.4862   -5.1297    0.0000 O   0  0
   14.7685   -5.0913    0.0000 O   0  0
   16.1802   -3.9259    0.0000 O   0  0
   13.3786   -7.4958    0.0000 O   0  0
   11.9945   -5.0922    0.0000 O   0  0
   13.9541   -4.5250    0.0000 C   0  0
   12.9833   -4.4000    0.0000 C   0  0
   12.0000   -6.6917    0.0000 C   0  0
   11.3042   -6.2916    0.0000 C   0  0
   10.6167   -6.6875    0.0000 C   0  0
    9.9250   -6.2875    0.0000 C   0  0
   11.9990   -7.4916    0.0000 O   0  0
   17.5917   -3.9083    0.0000 C   0  0
   18.3083   -4.3208    0.0000 C   0  0
   19.0292   -3.9042    0.0000 C   0  0
 16 17  1  0
  4  5  2  0
 12 18  1  0
  5  6  1  0
 11 19  1  0
  7  8  2  0
  1 20  1  0
  8  9  1  0
 18 21  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 22  2  0
  6  1  1  0
  5 23  1  0
 13 10  1  0
  6 24  1  0
  2 13  1  0
  6 25  1  0
  4 26  1  0
  9 14  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
  8 15  1  0
 28 29  1  0
  2  3  1  0
 26 30  2  0
 18 31  1  0
  7 16  1  0
 31 32  1  0
  3  4  1  0
 32 33  1  0
M  END
> <Source_Id>
C10672

> <Synonyms>
Aspidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidin

> <Canonical_Smiles>
CCCC(=O)C1=C(O)C(C)(C)C(=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O)O

> <MMDid>
7662

> <Molecular_Formula>
C25H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20972

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   12.9125   -6.8583    0.0000 C   0  0
   12.9125   -7.6875    0.0000 C   0  0
   13.6329   -8.1042    0.0000 C   0  0
   14.3491   -7.6875    0.0000 C   0  0
   14.3491   -6.8583    0.0000 C   0  0
   13.6329   -6.4458    0.0000 C   0  0
   15.0680   -6.4464    0.0000 O   0  0
   15.0680   -8.1036    0.0000 C   0  0
   13.6339   -8.9333    0.0000 O   0  0
   12.1941   -6.4455    0.0000 O   0  0
   13.6339   -5.6167    0.0000 C   0  0
   14.3531   -5.2009    0.0000 C   0  0
   12.9158   -5.1991    0.0000 O   0  0
   15.0678   -5.6130    0.0000 C   0  0
   15.7820   -5.2001    0.0000 C   0  0
   12.9199   -9.3467    0.0000 C   0  0
  3  9  1  0
  3  4  2  0
  1 10  1  0
  4  5  1  0
  6 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 11 13  2  0
  5  7  1  0
  1  2  2  0
 12 14  1  0
  4  8  1  0
 14 15  1  0
  2  3  1  0
  9 16  1  0
M  END
> <Source_Id>
C10673

> <Synonyms>
Aspidinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspidinol

> <Canonical_Smiles>
CCCC(=O)c1c(O)cc(OC)c(C)c1O

> <MMDid>
7663

> <Molecular_Formula>
C12H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.10486

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    4.3458  -11.8958    0.0000 C   0  0
    4.3458  -12.7250    0.0000 C   0  0
    5.0662  -13.1375    0.0000 C   0  0
    5.7824  -12.7250    0.0000 C   0  0
    5.7824  -11.8958    0.0000 C   0  0
    5.0662  -11.4792    0.0000 C   0  0
    5.0672  -10.6500    0.0000 C   0  0
    5.7864  -10.2384    0.0000 C   0  0
    4.3491  -10.2366    0.0000 O   0  0
    6.5045  -10.6518    0.0000 O   0  0
    6.5013  -13.1370    0.0000 O   0  0
    7.2196  -12.7239    0.0000 C   0  0
    5.0672  -13.9667    0.0000 O   0  0
    3.6274  -13.1379    0.0000 O   0  0
    2.9086  -12.7257    0.0000 C   0  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
  3  4  1  0
  8 10  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
  3 13  1  0
  2 14  1  0
  6  7  1  0
 14 15  1  0
M  END
> <Source_Id>
C10674

> <Synonyms>
Danielone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Danielone

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C(=O)CO

> <MMDid>
7664

> <Molecular_Formula>
C10H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.068475

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    3.8167  -11.8958    0.0000 C   0  0
    3.8167  -12.7250    0.0000 C   0  0
    4.5370  -13.1375    0.0000 C   0  0
    5.2532  -12.7250    0.0000 C   0  0
    5.2532  -11.8958    0.0000 C   0  0
    4.5370  -11.4792    0.0000 C   0  0
    5.9721  -13.1370    0.0000 O   0  0
    4.5381  -13.9667    0.0000 O   0  0
    4.5381  -10.6500    0.0000 C   0  0
    5.2572  -10.2384    0.0000 C   0  0
    3.8199  -10.2366    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  2  2  0
  3  8  1  0
  2  3  1  0
  6  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C10675

> <Synonyms>
3',4'-Dihydroxyacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',4'-Dihydroxyacetophenone

> <Canonical_Smiles>
CC(=O)c1ccc(O)c(O)c1

> <MMDid>
7665

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   16.3880  -14.5875    0.0000 N   0  0
   16.3880  -12.9292    0.0000 C   0  0
   15.6718  -13.3417    0.0000 C   0  0
   15.6753  -14.1709    0.0000 C   0  0
   14.9585  -14.5906    0.0000 C   0  0
   14.2381  -14.1770    0.0000 C   0  0
   14.2345  -13.3478    0.0000 C   0  0
   14.9514  -12.9323    0.0000 C   0  0
   17.1083  -14.1709    0.0000 C   0  0
   17.1102  -13.3414    0.0000 C   0  0
   17.8999  -13.0882    0.0000 C   0  0
   18.3875  -13.7612    0.0000 C   0  0
   17.8968  -14.4319    0.0000 O   0  0
   14.9625  -15.4125    0.0000 O   0  0
   15.6792  -15.8209    0.0000 C   0  0
   16.3917  -12.1042    0.0000 O   0  0
   15.6750  -11.6875    0.0000 C   0  0
  7  8  2  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  5 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
M  END
> <Source_Id>
C10676

> <Synonyms>
gamma-Fagarine
 Fagarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Fagarine

> <Canonical_Smiles>
COc1cccc2c(OC)c3ccoc3nc12

> <MMDid>
7666

> <Molecular_Formula>
C13H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.073894

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    1.4833  -12.1125    0.0000 C   0  0
    1.4833  -12.9417    0.0000 C   0  0
    2.2037  -13.3542    0.0000 C   0  0
    2.2037  -11.6958    0.0000 C   0  0
    2.9157  -12.1125    0.0000 C   0  0
    2.9168  -12.9417    0.0000 C   0  0
    3.6359  -13.3532    0.0000 N   0  0
    4.3540  -12.9398    0.0000 C   0  0
    4.3530  -12.1107    0.0000 N   0  0
    3.6338  -11.6949    0.0000 C   0  0
    5.0667  -11.6917    0.0000 C   0  0
    5.7833  -12.1042    0.0000 C   0  0
    6.5000  -11.6875    0.0000 C   0  0
    7.2167  -12.1000    0.0000 C   0  0  2  0  0  0
    7.2193  -12.9254    0.0000 N   0  0
    7.9318  -13.3337    0.0000 C   0  0
    8.6458  -12.9208    0.0000 C   0  0
    8.6432  -12.0955    0.0000 C   0  0
    7.9265  -11.6830    0.0000 C   0  0  1  0  0  0
    3.6292  -10.8625    0.0000 O   0  0
    5.7792  -12.9333    0.0000 O   0  0
    7.9208  -10.8500    0.0000 O   0  0
  9 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 14 13  1  1
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  8  9  1  0
 10 20  2  0
  9 10  1  0
 12 21  2  0
 10  5  1  0
 19 22  1  6
M  END
> <Source_Id>
C10677

> <Synonyms>
Febrifugine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Febrifugine

> <Canonical_Smiles>
O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3ccccc3C2=O

> <MMDid>
7667

> <Molecular_Formula>
C16H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.142642

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   17.0296  -16.1541    0.0000 N   0  0
   17.0296  -14.4958    0.0000 C   0  0
   16.3135  -14.9083    0.0000 C   0  0
   16.3170  -15.7375    0.0000 C   0  0
   15.6001  -16.1572    0.0000 C   0  0
   15.5931  -14.4989    0.0000 C   0  0
   17.7500  -15.7375    0.0000 C   0  0
   17.7519  -14.9080    0.0000 C   0  0
   18.5416  -14.6548    0.0000 C   0  0
   19.0250  -15.3278    0.0000 C   0  0
   18.5384  -15.9985    0.0000 O   0  0
   14.8762  -14.9144    0.0000 C   0  0
   14.8778  -15.7460    0.0000 C   0  0
   14.0871  -16.0074    0.0000 O   0  0
   13.5996  -15.3347    0.0000 C   0  0
   14.0846  -14.6602    0.0000 O   0  0
   17.0333  -13.6708    0.0000 O   0  0
   16.3167  -13.2541    0.0000 C   0  0
   15.6083  -16.9791    0.0000 O   0  0
   16.3292  -17.3833    0.0000 C   0  0
  3  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5 13  2  0
 12  6  2  0
  6  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2  8  2  0
  2 17  1  0
 17 18  1  0
  7  1  2  0
  5 19  1  0
  1  4  1  0
 19 20  1  0
M  END
> <Source_Id>
C10678

> <Synonyms>
Flindersiamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flindersiamine

> <Canonical_Smiles>
COc1c2ccoc2nc3c(OC)c4OCOc4cc13

> <MMDid>
7668

> <Molecular_Formula>
C14H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.063724

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    3.1667  -12.4417    0.0000 C   0  0
    3.1667  -13.2708    0.0000 C   0  0
    3.8870  -13.6875    0.0000 C   0  0
    3.8870  -12.0292    0.0000 C   0  0
    4.5990  -12.4417    0.0000 C   0  0
    4.5955  -13.2708    0.0000 C   0  0
    5.3124  -13.6905    0.0000 N   0  0
    6.0328  -13.2769    0.0000 C   0  0
    5.3194  -12.0322    0.0000 C   0  0
    6.0328  -12.4495    0.0000 C   0  0
    6.7529  -12.0439    0.0000 C   0  0
    6.7597  -11.2169    0.0000 C   0  0
    6.0463  -10.7955    0.0000 C   0  0
    5.3262  -11.2052    0.0000 O   0  0
    6.7458  -13.6917    0.0000 O   0  0
    5.6292  -10.0708    0.0000 C   0  0
    6.4583  -10.0708    0.0000 C   0  0
  8 10  1  0
  9  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  5  6  2  0
  8 15  2  0
  6  7  1  0
 13 16  1  0
  7  8  1  0
 13 17  1  0
M  END
> <Source_Id>
C10679

> <Synonyms>
Flindersine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flindersine

> <Canonical_Smiles>
CC1(C)OC2=C(C=C1)C(=O)Nc3ccccc23

> <MMDid>
7669

> <Molecular_Formula>
C14H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.094629

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    4.3458  -11.6250    0.0000 C   0  0
    4.3458  -12.4542    0.0000 C   0  0
    5.0662  -12.8708    0.0000 C   0  0
    5.7824  -12.4542    0.0000 C   0  0
    5.7824  -11.6250    0.0000 C   0  0
    5.0662  -11.2125    0.0000 C   0  0
    6.5013  -11.2130    0.0000 O   0  0
    3.6274  -11.2121    0.0000 O   0  0
    5.0672  -13.7000    0.0000 O   0  0
    5.0672  -10.3833    0.0000 C   0  0
    5.7864   -9.9676    0.0000 C   0  0
    4.3491   -9.9658    0.0000 O   0  0
    4.3491  -14.1134    0.0000 C   0  0
  5  7  1  0
  1  2  1  0
  1  8  1  0
  2  3  2  0
  3  9  1  0
  3  4  1  0
  6 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
  9 13  1  0
M  END
> <Source_Id>
C10680

> <Synonyms>
2',6'-Dihydroxy-4'-methoxyacetophenone
 4-O-Methylphloracetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',6'-Dihydroxy-4'-methoxyacetophenone

> <Canonical_Smiles>
COc1cc(O)c(C(=O)C)c(O)c1

> <MMDid>
7670

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
    6.8504  -11.5428    0.0000 C   0  0
    6.1086  -11.1700    0.0000 C   0  0
    5.4610  -12.4488    0.0000 C   0  0
    5.4195  -11.6206    0.0000 C   0  0
    4.6852  -11.2446    0.0000 C   0  0
    4.7683  -12.9009    0.0000 N   0  0
    4.0298  -12.5207    0.0000 C   0  0
    3.9922  -11.6945    0.0000 C   0  0
    3.2574  -11.3160    0.0000 C   0  0
    2.5601  -11.7637    0.0000 C   0  0
    2.5976  -12.5899    0.0000 C   0  0
    3.3325  -12.9684    0.0000 C   0  0
    6.8954  -12.3707    0.0000 C   0  0
    6.1955  -12.8244    0.0000 C   0  0
    6.4122  -13.6292    0.0000 C   0  0
    7.2435  -13.6744    0.0000 C   0  0
    7.5421  -12.8976    0.0000 O   0  0
    6.1167  -10.3417    0.0000 O   0  0
    4.6917  -10.4167    0.0000 O   0  0
    4.7750  -13.7333    0.0000 C   0  0
  2  4  1  0
  3  4  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  5  8  1  0
  7  6  1  0
  6  3  1  0
  3 14  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
  2 18  1  0
 13  1  1  0
  5 19  2  0
  1  2  2  0
  6 20  1  0
M  END
> <Source_Id>
C10681

> <Synonyms>
Furofoline I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furofoline I

> <Canonical_Smiles>
CN1c2ccccc2C(=O)c3c(O)cc4occc4c13

> <MMDid>
7671

> <Molecular_Formula>
C16H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.073894

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   16.7296   -9.4681    0.0000 C   0  0  1  0  0  0
   15.8978   -9.4681    0.0000 C   0  0  1  0  0  0
   17.4475   -9.8861    0.0000 C   0  0
   16.9848   -8.6853    0.0000 C   0  0
   15.1798   -9.8861    0.0000 C   0  0
   15.6385   -8.6853    0.0000 C   0  0
   18.1613   -9.4681    0.0000 C   0  0
   16.3116   -8.1949    0.0000 O   0  0
   17.6855   -8.2674    0.0000 O   0  0
   14.4620   -9.4681    0.0000 C   0  0
   18.8759   -9.8861    0.0000 C   0  0
   18.1579   -8.6398    0.0000 C   0  0
   13.7440   -9.8861    0.0000 C   0  0
   14.4620   -8.6398    0.0000 C   0  0
   19.5939   -9.4681    0.0000 C   0  0
   18.8759   -8.2260    0.0000 C   0  0
   13.0260   -9.4681    0.0000 C   0  0
   13.7440   -8.2294    0.0000 C   0  0
   19.5939   -8.6398    0.0000 C   0  0
   13.0260   -8.6398    0.0000 C   0  0
   20.3117   -8.2260    0.0000 O   0  0
   12.3081   -8.2260    0.0000 O   0  0
   13.7440   -7.4044    0.0000 O   0  0
   13.0296   -6.9919    0.0000 C   0  0
   18.8759   -7.4010    0.0000 O   0  0
   19.5904   -6.9885    0.0000 C   0  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
  6  8  1  0
 16 19  1  0
 18 20  1  0
 18 23  1  0
  1  2  1  0
 23 24  1  0
  1  3  1  6
 16 25  1  0
  1  4  1  0
 25 26  1  0
M  END
> <Source_Id>
C10682

> <Synonyms>
Matairesinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Matairesinol

> <Canonical_Smiles>
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O

> <MMDid>
7672

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   12.3750  -15.1500    0.0000 C   0  0
   12.3750  -15.9791    0.0000 C   0  0
   13.0954  -16.3958    0.0000 C   0  0
   13.0954  -14.7375    0.0000 C   0  0
   13.8116  -15.1500    0.0000 C   0  0
   13.8080  -15.9791    0.0000 C   0  0
   14.5249  -16.3988    0.0000 N   0  0
   15.2411  -15.9852    0.0000 C   0  0
   15.2447  -15.1561    0.0000 C   0  0
   14.5320  -14.7405    0.0000 C   0  0
   15.9584  -14.7416    0.0000 C   0  0
   16.6750  -15.1500    0.0000 C   0  0
   17.3917  -14.7375    0.0000 C   0  0
   18.1094  -15.1483    0.0000 C   0  0
   18.8260  -14.7358    0.0000 C   0  0
   18.8250  -13.9083    0.0000 C   0  0
   18.1074  -13.4933    0.0000 C   0  0
   17.3907  -13.9100    0.0000 C   0  0
   14.5292  -13.9125    0.0000 O   0  0
   19.5417  -13.4916    0.0000 O   0  0
   20.2542  -13.9041    0.0000 C   0  0
   19.5417  -15.1416    0.0000 O   0  0
   20.2500  -14.7291    0.0000 C   0  0
   13.8133  -13.5025    0.0000 C   0  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7  8  2  0
 10 19  1  0
  8  9  1  0
  9 10  2  0
 16 20  1  0
 10  5  1  0
 20 21  1  0
 15 22  1  0
  9 11  1  0
 22 23  1  0
 19 24  1  0
M  END
> <Source_Id>
C10683

> <Synonyms>
Galipine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Galipine

> <Canonical_Smiles>
COc1ccc(CCc2cnc3ccccc3c2OC)cc1OC

> <MMDid>
7673

> <Molecular_Formula>
C20H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.152144

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    4.3458  -11.8958    0.0000 C   0  0
    4.3458  -12.7250    0.0000 C   0  0
    5.0662  -13.1375    0.0000 C   0  0
    5.7824  -12.7250    0.0000 C   0  0
    5.7824  -11.8958    0.0000 C   0  0
    5.0662  -11.4792    0.0000 C   0  0
    5.0672  -10.6500    0.0000 C   0  0
    5.7864  -10.2384    0.0000 C   0  0
    4.3491  -10.2366    0.0000 O   0  0
    6.5013  -11.4797    0.0000 O   0  0
    3.6274  -11.4788    0.0000 O   0  0
    2.9086  -11.8951    0.0000 C   0  0
    7.2196  -11.8969    0.0000 C   0  0
    5.0672  -13.9667    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  5 10  1  0
  4  5  1  0
  1 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 10 13  1  0
  3 14  1  0
M  END
> <Source_Id>
C10684

> <Synonyms>
2',6'-Dimethoxy-4'-hydroxyacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',6'-Dimethoxy-4'-hydroxyacetophenone

> <Canonical_Smiles>
COc1cc(O)cc(OC)c1C(=O)C

> <MMDid>
7674

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910582D

 45 51  0  0  0  0            999 V2000
    0.9792  -12.3000    0.0000 C   0  0
    0.9792  -13.1167    0.0000 C   0  0
    1.6829  -13.5208    0.0000 C   0  0
    1.6829  -11.8958    0.0000 C   0  0
    2.3865  -12.3000    0.0000 C   0  0
    2.3830  -13.1167    0.0000 C   0  0
    3.0832  -13.5239    0.0000 N   0  0
    3.0903  -11.8989    0.0000 C   0  0
    3.7946  -12.3061    0.0000 C   0  0
    3.7872  -13.1206    0.0000 C   0  0
    4.4835  -13.5301    0.0000 C   0  0
    5.1915  -13.1293    0.0000 C   0  0
    5.1990  -12.3190    0.0000 C   0  0
    4.4984  -11.9095    0.0000 C   0  0
    4.4917  -11.0958    0.0000 O   0  0
    3.0833  -11.0833    0.0000 O   0  0
    3.0417   -9.3333    0.0000 C   0  0
    3.0417  -10.1458    0.0000 C   0  0
    3.7495  -10.5542    0.0000 C   0  0
    3.7495   -8.9292    0.0000 C   0  0
    4.4490   -9.3333    0.0000 C   0  0
    4.4455  -10.1458    0.0000 C   0  0
    5.1499  -10.5572    0.0000 N   0  0
    5.1569   -8.9322    0.0000 C   0  0
    5.8571   -9.3394    0.0000 C   0  0
    5.8497  -10.1498    0.0000 C   0  0
    7.2615   -9.3523    0.0000 C   0  0
    6.5651   -8.9428    0.0000 C   0  0
    7.2540  -10.1627    0.0000 C   0  0
    6.5510  -10.5628    0.0000 C   0  0
    6.5434  -11.3720    0.0000 C   0  0
    7.2387  -11.7812    0.0000 C   0  0
    7.9459  -11.3853    0.0000 C   0  0
    7.9494  -10.5760    0.0000 O   0  0
    5.1500   -8.1167    0.0000 O   0  0
    6.5583   -8.1292    0.0000 O   0  0
    8.6458  -10.9708    0.0000 C   0  0
    8.6458  -11.7875    0.0000 C   0  0
    5.8875  -13.5375    0.0000 O   0  0
    3.0750  -14.3333    0.0000 C   0  0
    4.4833  -14.3375    0.0000 C   0  0
    5.1875  -14.7458    0.0000 C   0  0
    5.1875  -15.5542    0.0000 C   0  0
    5.8875  -15.9583    0.0000 C   0  0
    4.4792  -15.9542    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
 21 22  2  0
 22 23  1  0
 23 26  1  0
 25 24  1  0
 24 21  1  0
  3  6  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 25 26  2  0
 26 30  1  0
 29 27  1  0
 27 28  2  0
 28 25  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
 14 15  1  0
  6  7  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
  8 16  2  0
 24 35  2  0
  7 10  1  0
 28 36  1  0
 13 31  1  0
  9  8  1  0
  8  5  1  0
 33 37  1  0
  5  4  1  0
 33 38  1  0
 17 18  1  0
 12 39  1  0
 18 19  2  0
  7 40  1  0
 19 22  1  0
 11 41  1  0
 21 20  1  0
 41 42  1  0
 20 17  2  0
 42 43  2  0
  4  1  2  0
 43 44  1  0
 43 45  1  0
M  END
> <Source_Id>
C10685

> <Synonyms>
Glycobismine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycobismine A

> <Canonical_Smiles>
CN1c2ccccc2C(=O)c3c(O)c(C4CC(C)(C)Oc5cc(O)c6C(=O)c7ccccc7Nc6c45)c(O)c(CC=C(C)C)c13

> <MMDid>
7675

> <Molecular_Formula>
C37H34N2O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.241688

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   12.3418   -8.1911    0.0000 C   0  0  1  0  0  0
   12.3459   -9.0161    0.0000 C   0  0  1  0  0  0
   11.6335   -9.4322    0.0000 C   0  0  1  0  0  0
   10.9170   -9.0233    0.0000 C   0  0  2  0  0  0
   10.9128   -8.1983    0.0000 C   0  0  1  0  0  0
   11.6252   -7.7822    0.0000 O   0  0
   13.0626   -9.4244    0.0000 O   0  0
   11.6418  -10.2536    0.0000 O   0  0
   10.2084   -9.4328    0.0000 O   0  0
   10.2043   -7.7786    0.0000 C   0  0
   13.0542   -7.7750    0.0000 O   0  0
   14.4835   -7.7738    0.0000 C   0  0
   14.4835   -8.5947    0.0000 O   0  0
   15.1960   -9.0030    0.0000 C   0  0
   15.9130   -7.7708    0.0000 N   0  0
   15.9130   -6.1125    0.0000 C   0  0
   15.1968   -6.5250    0.0000 C   0  0
   15.2003   -7.3541    0.0000 C   0  0
   13.7631   -7.3644    0.0000 C   0  0
   13.7595   -6.5352    0.0000 C   0  0
   14.4764   -6.1155    0.0000 C   0  0
   16.6333   -7.3583    0.0000 C   0  0
   16.6295   -6.5276    0.0000 C   0  0
   17.4146   -6.2699    0.0000 C   0  0
   17.9051   -6.9371    0.0000 C   0  0
   17.4207   -7.6088    0.0000 O   0  0
   15.9167   -5.2916    0.0000 O   0  0
   15.2042   -4.8791    0.0000 C   0  0
  4  9  1  1
  1  2  1  0
  5 10  1  6
  2  3  1  0
  3  4  1  0
  1 11  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  3  8  1  6
 17 18  2  0
 18 12  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 12 13  1  0
 22 15  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 15 18  1  0
 19 11  1  0
 17 16  1  0
 16 23  2  0
 13 14  1  0
 16 27  1  0
 27 28  1  0
M  END
> <Source_Id>
C10686

> <Synonyms>
Glycoperine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycoperine

> <Canonical_Smiles>
COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc3c(OC)c4ccoc4nc13

> <MMDid>
7676

> <Molecular_Formula>
C19H21NO8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.126719

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   17.7458  -13.8791    0.0000 C   0  0
   17.7458  -14.7083    0.0000 C   0  0
   18.4662  -15.1250    0.0000 C   0  0
   19.1782  -14.7083    0.0000 C   0  0
   19.1782  -13.8791    0.0000 C   0  0
   18.4662  -13.4666    0.0000 C   0  0
   13.4500  -13.8750    0.0000 C   0  0
   13.4500  -14.7041    0.0000 C   0  0
   14.1662  -15.1208    0.0000 C   0  0
   14.1662  -13.4625    0.0000 C   0  0
   14.8824  -13.8750    0.0000 C   0  0
   14.8788  -14.7041    0.0000 C   0  0
   15.5957  -15.1238    0.0000 N   0  0
   16.3161  -14.7102    0.0000 C   0  0
   16.3196  -13.8811    0.0000 N   0  0
   15.6028  -13.4655    0.0000 C   0  0
   17.0292  -15.1250    0.0000 C   0  0
   15.6000  -12.6375    0.0000 O   0  0
   14.8841  -12.2275    0.0000 C   0  0
  9 12  1  0
 11 10  1  0
 10  7  2  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  3  4  1  0
 14 17  1  0
 17  2  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
M  END
> <Source_Id>
C10687

> <Synonyms>
Glycophymoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycophymoline

> <Canonical_Smiles>
COc1nc(Cc2ccccc2)nc3ccccc13

> <MMDid>
7677

> <Molecular_Formula>
C16H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.110613

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    6.4958  -12.1042    0.0000 C   0  0
    6.4958  -12.9333    0.0000 C   0  0
    7.2162  -13.3458    0.0000 C   0  0
    7.9282  -12.9333    0.0000 C   0  0
    7.9282  -12.1042    0.0000 C   0  0
    7.2162  -11.6875    0.0000 C   0  0
    2.2000  -12.1000    0.0000 C   0  0
    2.2000  -12.9292    0.0000 C   0  0
    2.9162  -13.3417    0.0000 C   0  0
    2.9162  -11.6833    0.0000 C   0  0
    3.6324  -12.1000    0.0000 C   0  0
    3.6288  -12.9292    0.0000 C   0  0
    4.3457  -13.3447    0.0000 N   0  0
    5.0661  -12.9353    0.0000 C   0  0
    5.0696  -12.1061    0.0000 N   0  0
    4.3528  -11.6864    0.0000 C   0  0
    5.7792  -13.3458    0.0000 C   0  0
    4.3500  -10.8583    0.0000 O   0  0
  8  9  2  0
  9 12  1  0
 11 10  1  0
 10  7  2  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  3  4  1  0
 14 17  1  0
 17  2  1  0
  7  8  1  0
 16 18  2  0
M  END
> <Source_Id>
C10688

> <Synonyms>
Glycosminine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycosminine

> <Canonical_Smiles>
O=C1NC(=Nc2ccccc12)Cc3ccccc3

> <MMDid>
7678

> <Molecular_Formula>
C15H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.094963

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   17.4630  -17.2000    0.0000 C   0  0
   16.7510  -16.7875    0.0000 C   0  0
   16.7510  -15.9584    0.0000 C   0  0
   17.4630  -15.5417    0.0000 C   0  0
   18.1833  -16.7875    0.0000 C   0  0
   18.1795  -15.9610    0.0000 C   0  0
   18.9646  -15.6991    0.0000 O   0  0
   19.4551  -16.3663    0.0000 C   0  0
   18.9707  -17.0380    0.0000 O   0  0
   16.0332  -15.5432    0.0000 C   0  0
   15.3149  -15.9604    0.0000 N   0  0
   15.3137  -14.3021    0.0000 C   0  0
   16.0326  -14.7140    0.0000 C   0  0
   14.5954  -14.7151    0.0000 C   0  0
   14.6004  -15.5414    0.0000 C   0  0
   13.8867  -15.9610    0.0000 C   0  0
   13.1680  -15.5501    0.0000 C   0  0
   13.1630  -14.7238    0.0000 C   0  0
   13.8767  -14.3083    0.0000 C   0  0
   15.3208  -13.4709    0.0000 O   0  0
   15.3208  -16.7875    0.0000 C   0  0
  5  1  2  0
  1  2  1  0
 10 11  1  0
 11 15  1  0
 14 12  1  0
 12 13  1  0
 13 10  2  0
  3 10  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 12 20  2  0
  4  6  2  0
 11 21  1  0
M  END
> <Source_Id>
C10689

> <Synonyms>
Graveoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Graveoline

> <Canonical_Smiles>
CN1C(=CC(=O)c2ccccc12)c3ccc4OCOc4c3

> <MMDid>
7679

> <Molecular_Formula>
C17H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.089544

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   15.9864  -14.9427    0.0000 C   0  0  2  0  0  0
   13.1000  -14.9416    0.0000 C   0  0
   13.1000  -15.7750    0.0000 C   0  0
   13.8246  -16.1875    0.0000 C   0  0
   14.5449  -15.7750    0.0000 C   0  0
   14.5449  -14.9416    0.0000 C   0  0
   13.8246  -14.5209    0.0000 C   0  0
   15.2680  -14.5214    0.0000 C   0  0  2  0  0  0
   16.7053  -14.5225    0.0000 C   0  0  1  0  0  0
   17.4256  -14.9439    0.0000 C   0  0
   18.1488  -14.5237    0.0000 C   0  0  2  0  0  0
   18.1494  -13.6903    0.0000 C   0  0
   17.4269  -13.2773    0.0000 C   0  0
   16.7038  -13.6893    0.0000 C   0  0
   12.3774  -14.5205    0.0000 O   0  0
   12.3774  -16.1879    0.0000 O   0  0
   13.8256  -17.0209    0.0000 O   0  0
   11.6545  -14.9409    0.0000 C   0  0
   11.6545  -15.7757    0.0000 C   0  0
   15.2478  -13.7172    0.0000 O   0  0
   16.0067  -15.7707    0.0000 C   0  0
   15.9850  -13.2771    0.0000 O   0  0
   18.9171  -14.9450    0.0000 O   0  0
   16.7221  -15.2766    0.0000 C   0  0
   17.3848  -15.6350    0.0000 C   0  0
   17.4016  -16.3893    0.0000 C   0  0
   19.6756  -14.4755    0.0000 C   0  0
   13.1074  -17.4384    0.0000 C   0  0
 13 14  1  0
 14  9  1  0
  6  8  1  0
  2 15  1  0
  2  3  2  0
  3 16  1  0
  8  1  1  0
  4 17  1  0
  3  4  1  0
 15 18  1  0
  1  9  1  0
 16 19  1  0
  4  5  2  0
  5  6  1  0
  8 20  1  6
  6  7  2  0
  1 21  1  6
  7  2  1  0
 14 22  2  0
 11 23  1  6
  9 10  1  0
  9 24  1  1
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 12 13  2  0
 23 27  1  0
 17 28  1  0
M  END
> <Source_Id>
C10690

> <Synonyms>
Megaphone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Megaphone

> <Canonical_Smiles>
CO[C@@H]1C[C@](CC=C)([C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C(=O)C=C1

> <MMDid>
7680

> <Molecular_Formula>
C22H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.20424

$$$$

  SciTegic01210910582D

 36 42  0  0  1  0            999 V2000
   13.7667   -6.2042    0.0000 C   0  0  1  0  0  0
   13.7667   -7.0334    0.0000 C   0  0  2  0  0  0
   14.4811   -7.4459    0.0000 C   0  0
   15.1998   -7.0334    0.0000 O   0  0
   14.4811   -5.7875    0.0000 C   0  0
   15.1976   -6.2079    0.0000 C   0  0
   15.2063   -4.5497    0.0000 N   0  0
   14.4855   -4.9584    0.0000 C   0  0
   15.9227   -4.9659    0.0000 C   0  0
   15.9165   -5.7914    0.0000 C   0  0
   16.6289   -6.2115    0.0000 C   0  0
   17.3474   -5.8021    0.0000 C   0  0
   17.3536   -4.9766    0.0000 C   0  0
   16.6412   -4.5606    0.0000 C   0  0
   12.9361   -7.0291    0.0000 C   0  0  1  0  0  0
   12.9375   -6.2042    0.0000 C   0  0  2  0  0  0
   12.1510   -7.2814    0.0000 O   0  0
   11.6657   -6.6180    0.0000 C   0  0
   12.1584   -5.9461    0.0000 C   0  0
   11.8166   -5.1830    0.0000 C   0  0
   10.8355   -6.5309    0.0000 N   0  0
   10.4978   -5.7678    0.0000 C   0  0
   10.9889   -5.0980    0.0000 C   0  0
   10.6543   -4.3336    0.0000 C   0  0
    9.8245   -4.2433    0.0000 C   0  0
    9.3293   -4.9132    0.0000 C   0  0
    9.6680   -5.6775    0.0000 C   0  0
    8.5083   -4.8250    0.0000 O   0  0
    9.1750   -6.3417    0.0000 O   0  0
   13.7667   -4.5459    0.0000 O   0  0
   12.3000   -4.5084    0.0000 O   0  0
   15.0667   -8.0334    0.0000 C   0  0
   14.2625   -8.2459    0.0000 C   0  0
   11.9595   -3.7569    0.0000 C   0  0
    9.5029   -7.0987    0.0000 C   0  0
    8.1745   -4.0705    0.0000 C   0  0
  7  8  1  0
  8  5  1  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 22 21  1  0
 21 18  2  0
  2  3  1  6
  3  4  1  0
  4  6  1  0
  1  5  1  6
 16  1  1  0
  2 15  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9 10  2  0
 26 28  1  0
 10 11  1  0
 11 12  2  0
 27 29  1  0
 12 13  1  0
 13 14  2  0
  8 30  2  0
 14  9  1  0
 20 31  1  0
  1  2  1  0
  5  6  2  0
 15 16  1  0
 16 19  1  6
 18 17  1  0
  3 32  1  0
 15 17  1  6
  3 33  1  0
 31 34  1  0
  6 10  1  0
 29 35  1  0
  9  7  1  0
 28 36  1  0
M  END
> <Source_Id>
C10691

> <Synonyms>
Haplodimerine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haplodimerine

> <Canonical_Smiles>
COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]5[C@H]4C6=C(OC5(C)C)c7ccccc7NC6=O

> <MMDid>
7681

> <Molecular_Formula>
C28H26N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.179088

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    5.8042  -13.0792    0.0000 C   0  0
    6.5208  -13.4917    0.0000 C   0  0
    6.5208  -14.3167    0.0000 C   0  0
    7.2375  -14.7250    0.0000 C   0  0
    5.8000  -14.7250    0.0000 C   0  0
    4.3829  -12.2500    0.0000 N   0  0
    4.3829  -10.5917    0.0000 C   0  0
    5.0990  -11.0083    0.0000 C   0  0
    5.0955  -11.8375    0.0000 C   0  0
    5.8124  -12.2530    0.0000 C   0  0  1  0  0  0
    6.5328  -11.8436    0.0000 C   0  0  1  0  0  0
    6.5363  -11.0144    0.0000 C   0  0
    5.8194  -10.5947    0.0000 C   0  0
    3.6625  -11.8375    0.0000 C   0  0
    3.6650  -11.0067    0.0000 C   0  0
    2.8753  -10.7447    0.0000 C   0  0
    2.3875  -11.4162    0.0000 C   0  0
    2.8714  -12.0906    0.0000 O   0  0
    4.3750   -9.7625    0.0000 O   0  0
    7.2458  -12.2500    0.0000 O   0  0
    5.0917   -9.3458    0.0000 C   0  0
    5.0875  -12.6625    0.0000 O   0  0
    5.0833  -13.4917    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6  9  1  0
  8  7  1  0
  7 15  2  0
  3  4  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  3  5  1  0
  7 19  1  0
  2  3  2  0
 11 20  1  1
  1  2  1  0
 19 21  1  0
 10  1  1  1
 14  6  2  0
 10 22  1  6
  8  9  2  0
 22 23  1  0
M  END
> <Source_Id>
C10692

> <Synonyms>
Haplophyllidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haplophyllidine

> <Canonical_Smiles>
COc1c2CC[C@@H](O)[C@](CC=C(C)C)(OC)c2nc3occc13

> <MMDid>
7682

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 48 50  0  0  0  0            999 V2000
    5.7375   -7.1292    0.0000 C   0  0
    5.7375   -7.9167    0.0000 C   0  0
    6.4204   -8.3083    0.0000 C   0  0
    7.0990   -7.9167    0.0000 C   0  0
    7.0990   -7.1292    0.0000 C   0  0
    6.4204   -6.7375    0.0000 C   0  0
    6.4214   -9.0917    0.0000 O   0  0
    7.7763   -8.3078    0.0000 C   0  0
    8.4571   -7.9156    0.0000 C   0  0
    9.1386   -8.3067    0.0000 C   0  0
    9.8194   -7.9145    0.0000 C   0  0
    7.7769   -9.0911    0.0000 O   0  0
    7.7763   -6.7380    0.0000 O   0  0
    5.0566   -6.7371    0.0000 O   0  0
    5.7797   -5.9417    0.0000 C   0  0
    6.9745   -5.9013    0.0000 C   0  0
    4.7691   -8.4212    0.0000 C   0  0
    2.4125   -7.1208    0.0000 C   0  0
    2.4125   -7.9083    0.0000 C   0  0
    3.0954   -8.3000    0.0000 C   0  0
    3.7740   -7.9083    0.0000 C   0  0
    3.7740   -7.1208    0.0000 C   0  0
    3.0954   -6.7292    0.0000 C   0  0
    3.0964   -5.9458    0.0000 C   0  0
    2.4158   -5.5491    0.0000 O   0  0
    3.7781   -5.5509    0.0000 C   0  0
    3.7791   -4.7676    0.0000 C   0  0
    4.4608   -4.3768    0.0000 C   0  0
    4.4555   -6.7297    0.0000 O   0  0
    1.7357   -6.7288    0.0000 O   0  0
    3.0964   -9.0875    0.0000 O   0  0
    1.4732   -8.4629    0.0000 C   0  0
   -0.8750   -7.1125    0.0000 C   0  0
   -0.8750   -7.9000    0.0000 C   0  0
   -0.1921   -8.2917    0.0000 C   0  0
    0.4865   -7.9000    0.0000 C   0  0
    0.4865   -7.1125    0.0000 C   0  0
   -0.1921   -6.7208    0.0000 C   0  0
   -0.1911   -9.0792    0.0000 O   0  0
   -1.5518   -8.2920    0.0000 C   0  0
   -2.2331   -7.9007    0.0000 C   0  0
   -1.5513   -9.0795    0.0000 O   0  0
   -2.9140   -8.2928    0.0000 C   0  0
   -3.5954   -7.9015    0.0000 C   0  0
   -1.5518   -6.7205    0.0000 O   0  0
    1.1680   -6.7214    0.0000 O   0  0
   -0.7953   -6.0042    0.0000 C   0  0
    0.3204   -5.9638    0.0000 C   0  0
 23 24  1  0
  8 12  2  0
 24 25  2  0
  6  1  1  0
 24 26  1  0
  5 13  1  0
 26 27  1  0
 27 28  1  0
  1 14  1  0
 22 29  1  0
  3  7  2  0
 18 30  1  0
  6 15  1  0
 20 31  1  0
  1  2  2  0
 19 32  1  0
  6 16  1  0
  4  8  1  0
  2 17  1  0
  2  3  1  0
  8  9  1  0
  3  4  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 33  1  0
  9 10  1  0
 35 39  2  0
  4  5  2  0
 34 40  1  0
 10 11  1  0
 40 41  1  0
 18 19  2  0
 40 42  2  0
 19 20  1  0
 41 43  1  0
 20 21  2  0
 43 44  1  0
 21 22  1  0
 33 45  1  0
 22 23  2  0
 37 46  1  0
 23 18  1  0
 38 47  1  0
  5  6  1  0
 38 48  1  0
 36 32  1  0
 21 17  1  0
M  END
> <Source_Id>
C10693

> <Synonyms>
Filixic acid BBB
 Filicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Filixic acid BBB

> <Canonical_Smiles>
CCCC(=O)C1=C(O)C(C)(C)C(=C(Cc2c(O)c(CC3=C(O)C(C)(C)C(=C(C(=O)CCC)C3=O)O)c(O)c(C(=O)CCC)c2O)C1=O)O

> <MMDid>
7683

> <Molecular_Formula>
C36H44O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.28328

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   16.7588  -15.4208    0.0000 N   0  0
   16.7588  -13.7625    0.0000 C   0  0
   16.0426  -14.1750    0.0000 C   0  0
   16.0461  -15.0042    0.0000 C   0  0
   15.3293  -15.4239    0.0000 C   0  0
   14.6089  -15.0103    0.0000 C   0  0
   14.6053  -14.1811    0.0000 C   0  0
   15.3222  -13.7656    0.0000 C   0  0
   17.4791  -15.0042    0.0000 C   0  0
   17.4767  -14.1733    0.0000 C   0  0
   18.2663  -13.9155    0.0000 C   0  0
   18.7541  -14.5871    0.0000 C   0  0
   18.2703  -15.2615    0.0000 O   0  0
   16.7625  -12.9375    0.0000 O   0  0
   16.0458  -12.5208    0.0000 C   0  0
   13.8958  -15.4250    0.0000 O   0  0
   15.3333  -16.2458    0.0000 O   0  0
   16.0500  -16.6542    0.0000 C   0  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  6 16  1  0
  6  7  1  0
  5 17  1  0
  7  8  2  0
 17 18  1  0
M  END
> <Source_Id>
C10694

> <Synonyms>
Haplopine
 Heliparvifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haplopine

> <Canonical_Smiles>
COc1c(O)ccc2c(OC)c3ccoc3nc12

> <MMDid>
7684

> <Molecular_Formula>
C13H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.068809

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
    4.3458  -12.4500    0.0000 C   0  0
    4.3458  -13.2792    0.0000 C   0  0  1  0  0  0
    5.0662  -13.6958    0.0000 C   0  0
    5.7824  -13.2792    0.0000 C   0  0
    5.7824  -12.4500    0.0000 C   0  0
    5.0662  -12.0375    0.0000 C   0  0
    3.6292  -13.6958    0.0000 C   0  0
    2.9125  -13.2792    0.0000 C   0  0
    2.2000  -13.6958    0.0000 C   0  0
    1.4833  -13.2792    0.0000 C   0  0
    6.4958  -13.6917    0.0000 C   0  0
    7.2125  -13.2750    0.0000 C   0  0
    7.9250  -13.6875    0.0000 C   0  0
    8.6417  -13.2708    0.0000 C   0  0
    6.4968  -14.5208    0.0000 O   0  0
    5.0672  -14.5250    0.0000 O   0  0
    2.2000  -14.5250    0.0000 C   0  0
    7.9268  -14.5167    0.0000 C   0  0
    6.5013  -12.0380    0.0000 O   0  0
    3.6274  -12.0371    0.0000 O   0  0
    5.0672  -11.2083    0.0000 C   0  0
    5.7864  -10.7926    0.0000 C   0  0
    5.7874   -9.9634    0.0000 C   0  0
    6.5066   -9.5518    0.0000 C   0  0
    5.0693   -9.5500    0.0000 C   0  0
    4.3417  -14.1083    0.0000 O   0  0
 12 13  1  0
 13 14  1  0
  2  7  1  1
 11 15  2  0
  1  2  1  0
  3 16  2  0
  7  8  1  0
  9 17  1  0
  2  3  1  0
 13 18  1  0
  8  9  2  0
  5 19  1  0
  3  4  1  0
  1 20  1  0
  9 10  1  0
  6 21  1  0
  4  5  2  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
  6  1  2  0
  2 26  1  6
M  END
> <Source_Id>
C10695

> <Synonyms>
Humulone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Humulone

> <Canonical_Smiles>
CC(C)CC(=O)C1=C(O)C(=C(O)[C@](O)(CC=C(C)C)C1=O)CC=C(C)C

> <MMDid>
7685

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   13.7208  -16.6749    0.0000 C   0  0
   13.7208  -17.5041    0.0000 C   0  0
   14.4412  -17.9166    0.0000 C   0  0
   14.4412  -16.2583    0.0000 C   0  0
   15.1574  -16.6749    0.0000 C   0  0
   15.1538  -17.5041    0.0000 C   0  0
   15.8707  -17.9196    0.0000 N   0  0
   16.5911  -17.5102    0.0000 C   0  0
   16.5946  -16.6810    0.0000 C   0  0
   15.8778  -16.2613    0.0000 C   0  0
   15.8750  -15.4333    0.0000 C   0  0  1  0  0  0
   16.5917  -15.0208    0.0000 C   0  0  2  0  0  0
   13.0083  -16.2583    0.0000 O   0  0
   15.1542  -15.0208    0.0000 O   0  0
   17.4607  -14.5285    0.0000 N   0  0
   17.4602  -13.7873    0.0000 C   0  0
   18.3505  -14.9990    0.0000 C   0  0
   17.0112  -13.9294    0.0000 C   0  0
   17.0147  -13.3459    0.0000 C   0  0  1  0  0  0
   17.9368  -14.3467    0.0000 C   0  0
   16.7043  -12.5796    0.0000 C   0  0
   16.1818  -14.4281    0.0000 C   0  0
   17.2116  -11.9291    0.0000 C   0  0
   13.0129  -15.4333    0.0000 C   0  0
 11 14  1  6
  9 10  2  0
 10  5  1  0
 10 11  1  0
  1  2  1  0
 12 15  1  0
 11 12  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
 15 16  1  0
 15 17  1  0
 22 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  1
 18 19  1  0
 18 20  1  0
  1 13  1  0
 12 22  1  1
  7  8  2  0
 21 23  1  0
 13 24  1  0
  8  9  1  0
M  END
> <Source_Id>
C10696

> <Synonyms>
Hydroquinidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroquinidine

> <Canonical_Smiles>
CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34

> <MMDid>
7686

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   16.3880  -14.6000    0.0000 N   0  0
   16.3880  -12.9500    0.0000 C   0  0
   15.6760  -13.3625    0.0000 C   0  0
   15.6795  -14.1875    0.0000 C   0  0
   14.9668  -14.6030    0.0000 C   0  0
   14.2506  -14.1936    0.0000 C   0  0
   14.2470  -13.3686    0.0000 C   0  0
   14.9597  -12.9531    0.0000 C   0  0
   17.1042  -14.1875    0.0000 C   0  0
   17.1017  -13.3608    0.0000 C   0  0
   17.8872  -13.1030    0.0000 C   0  0
   18.3750  -13.7704    0.0000 C   0  0
   17.8911  -14.4406    0.0000 O   0  0
   16.3958  -12.1250    0.0000 O   0  0
   16.3958  -15.4250    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  4  1  0
  3  2  1  0
  2 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  2  0
  4  5  1  0
  1 15  1  0
M  END
> <Source_Id>
C10697

> <Synonyms>
Isodictamnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isodictamnine

> <Canonical_Smiles>
CN1c2occc2C(=O)c3ccccc13

> <MMDid>
7687

> <Molecular_Formula>
C12H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.063329

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    7.8537  -12.9222    0.0000 N   0  0
    8.5699  -12.5055    0.0000 C   0  0
    8.5699  -11.6763    0.0000 C   0  0
    7.8537  -11.2638    0.0000 C   0  0
    7.1375  -12.5055    0.0000 C   0  0  2  0  0  0
    7.1356  -11.6761    0.0000 C   0  0  2  0  0  0
    6.3459  -11.4228    0.0000 O   0  0
    5.8583  -12.0958    0.0000 C   0  0  3  0  0  0
    6.3491  -12.7665    0.0000 C   0  0
    1.5583  -12.0875    0.0000 C   0  0
    1.5583  -12.9167    0.0000 C   0  0
    2.2787  -13.3292    0.0000 C   0  0
    2.2787  -11.6708    0.0000 C   0  0
    2.9907  -12.0875    0.0000 C   0  0
    2.9872  -12.9167    0.0000 C   0  0
    3.7040  -13.3322    0.0000 N   0  0
    4.4244  -12.9228    0.0000 C   0  0
    4.4280  -12.0936    0.0000 N   0  0
    3.7111  -11.6739    0.0000 C   0  0
    5.1417  -11.6792    0.0000 C   0  0
    3.7042  -10.8417    0.0000 O   0  0
    5.4375  -12.8125    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12 15  1  0
 14 13  1  0
 13 10  2  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  5  9  1  1
 18 20  1  0
 20  8  1  0
  4  6  1  0
 19 21  2  0
  8 22  1  4
  5  1  1  0
  1  2  1  0
M  END
> <Source_Id>
C10698

> <Synonyms>
Isofebrifugine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isofebrifugine

> <Canonical_Smiles>
OC1(CN2C=Nc3ccccc3C2=O)C[C@@H]4NCCC[C@H]4O1

> <MMDid>
7688

> <Molecular_Formula>
C16H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.142642

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   14.1584  -14.4084    0.0000 C   0  0
   14.1584  -13.5792    0.0000 C   0  0
   14.8787  -13.1667    0.0000 C   0  0
   14.8787  -14.8250    0.0000 C   0  0
   15.5949  -14.4084    0.0000 C   0  0
   15.5914  -13.5792    0.0000 C   0  0
   16.3124  -13.1637    0.0000 C   0  0
   17.0328  -13.5731    0.0000 C   0  0
   17.0363  -14.4023    0.0000 C   0  0
   16.3195  -14.8220    0.0000 N   0  0
   17.7504  -14.8139    0.0000 C   0  0
   18.4672  -14.3942    0.0000 C   0  0
   19.1876  -14.8078    0.0000 C   0  0
   19.1912  -15.6370    0.0000 C   0  0
   18.4743  -16.0525    0.0000 C   0  0
   17.7539  -15.6431    0.0000 C   0  0
   13.4417  -13.1667    0.0000 O   0  0
   17.7417  -13.1667    0.0000 O   0  0
   18.4584  -13.5792    0.0000 C   0  0
   16.3167  -15.6500    0.0000 C   0  0
   16.3042  -12.3375    0.0000 O   0  0
   12.7278  -13.5801    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  5  6  2  0
  2 17  1  0
  6  7  1  0
  7  8  1  0
  8 18  1  0
  8  9  2  0
 18 19  1  0
  9 10  1  0
 10 20  1  0
 10  5  1  0
  7 21  2  0
 17 22  1  0
M  END
> <Source_Id>
C10699

> <Synonyms>
Japonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Japonine

> <Canonical_Smiles>
COC1=C(N(C)c2ccc(OC)cc2C1=O)c3ccccc3

> <MMDid>
7689

> <Molecular_Formula>
C18H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.120844

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    4.1042  -11.8958    0.0000 C   0  0
    4.1042  -12.7250    0.0000 C   0  0
    4.8245  -13.1375    0.0000 C   0  0
    5.5407  -12.7250    0.0000 C   0  0
    5.5407  -11.8958    0.0000 C   0  0
    4.8245  -11.4792    0.0000 C   0  0
    4.8256  -10.6500    0.0000 C   0  0
    5.5447  -10.2384    0.0000 C   0  0
    4.1074  -10.2366    0.0000 O   0  0
    4.8256  -13.9667    0.0000 O   0  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
  3  4  1  0
  3 10  1  0
M  END
> <Source_Id>
C10700
CPD-7232

> <Synonyms>
4'-Hydroxyacetophenone
 (4-Hydroxyphenyl)ethan-1-one
(4-hydroxyphenyl)ethan-1-one

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4'-Hydroxyacetophenone

> <Canonical_Smiles>
CC(=O)c1ccc(O)cc1

> <MMDid>
7690

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   17.1005  -15.1209    0.0000 N   0  0
   17.1005  -13.4625    0.0000 C   0  0
   16.3843  -13.8750    0.0000 C   0  0
   16.3879  -14.7042    0.0000 C   0  0
   15.6710  -15.1239    0.0000 C   0  0
   14.9506  -14.7103    0.0000 C   0  0
   14.9471  -13.8811    0.0000 C   0  0
   15.6639  -13.4656    0.0000 C   0  0
   17.8209  -14.7042    0.0000 C   0  0
   17.8184  -13.8734    0.0000 C   0  0
   18.6081  -13.6155    0.0000 C   0  0
   19.0959  -14.2871    0.0000 C   0  0
   18.6120  -14.9615    0.0000 O   0  0
   17.1042  -12.6375    0.0000 O   0  0
   16.3875  -12.2209    0.0000 C   0  0
   14.2375  -15.1250    0.0000 O   0  0
   14.2375  -13.4709    0.0000 O   0  0
   13.5250  -13.8834    0.0000 C   0  0
   13.5250  -14.7084    0.0000 C   0  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  6 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  2  0
 17 18  1  0
  8  3  1  0
 16 19  1  0
M  END
> <Source_Id>
C10701

> <Synonyms>
Kokusaginine
 Furo(2,3-b)quinoline, 4,6,7-trimethoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kokusaginine

> <Canonical_Smiles>
COc1cc2nc3occc3c(OC)c2cc1OC

> <MMDid>
7691

> <Molecular_Formula>
C14H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.084459

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    2.6750  -11.8375    0.0000 C   0  0
    2.6750  -12.6667    0.0000 C   0  0
    3.3954  -13.0792    0.0000 C   0  0
    4.1115  -12.6667    0.0000 C   0  0
    4.1115  -11.8375    0.0000 C   0  0
    3.3954  -11.4208    0.0000 C   0  0
    3.3964  -10.5917    0.0000 C   0  0
    4.1156  -10.1801    0.0000 C   0  0
    2.6783  -10.1783    0.0000 O   0  0
    3.3964  -13.9083    0.0000 O   0  0
    4.8250  -13.0750    0.0000 C   0  0
    5.5417  -12.6625    0.0000 C   0  0
    6.2542  -13.0708    0.0000 C   0  0
    6.9708  -12.6583    0.0000 C   0  0
    6.2560  -13.9000    0.0000 C   0  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 13 15  1  0
M  END
> <Source_Id>
C10702

> <Synonyms>
4'-Hydroxy-3'-prenylacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Hydroxy-3'-prenylacetophenone

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(=O)C)C

> <MMDid>
7692

> <Molecular_Formula>
C13H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.11503

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    2.3042  -11.6208    0.0000 C   0  0
    2.3042  -12.4500    0.0000 C   0  0
    3.0245  -12.8667    0.0000 C   0  0
    3.0245  -11.2083    0.0000 C   0  0
    3.7365  -11.6208    0.0000 C   0  0
    3.7330  -12.4500    0.0000 C   0  0
    4.4499  -12.8697    0.0000 N   0  0
    5.1703  -12.4561    0.0000 C   0  0
    5.1738  -11.6269    0.0000 C   0  0
    4.4569  -11.2114    0.0000 C   0  0
    5.8833  -12.8708    0.0000 C   0  0
    6.6000  -12.4542    0.0000 C   0  0
    7.3167  -12.8708    0.0000 C   0  0
    4.4417  -13.6958    0.0000 C   0  0
    5.8875  -11.2167    0.0000 O   0  0
    6.6042  -11.6292    0.0000 C   0  0
    4.4500  -10.3792    0.0000 O   0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
  7 14  1  0
  5  4  1  0
  9 15  1  0
  4  1  2  0
 15 16  1  0
  5  6  2  0
 10 17  2  0
M  END
> <Source_Id>
C10703

> <Synonyms>
Leiokinine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leiokinine A

> <Canonical_Smiles>
CCCC1=C(OC)C(=O)c2ccccc2N1C

> <MMDid>
7693

> <Molecular_Formula>
C14H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.125929

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
    9.4500   -8.2042    0.0000 C   0  0
    9.4500   -9.0083    0.0000 C   0  0
   10.1496   -9.4084    0.0000 C   0  0
   10.8449   -9.0083    0.0000 C   0  0
   10.8449   -8.2042    0.0000 C   0  0
   10.1496   -7.8041    0.0000 C   0  0
   11.5430   -7.8005    0.0000 O   0  0
   10.1506   -6.9958    0.0000 C   0  0
    8.7524   -9.4087    0.0000 C   0  0
    8.0544   -9.0091    0.0000 C   0  0
    8.7524   -7.8038    0.0000 O   0  0
    8.7529   -6.9954    0.0000 C   0  0
    7.3568   -9.4095    0.0000 C   0  0
    8.0539   -8.2049    0.0000 C   0  0
    8.7529  -10.2129    0.0000 O   0  0
   10.1506  -10.2125    0.0000 O   0  0
   11.9167   -9.5333    0.0000 C   0  0
   13.0125   -8.2459    0.0000 C   0  0
   13.0125   -9.0500    0.0000 C   0  0
   13.7120   -9.4542    0.0000 C   0  0
   14.4074   -9.0500    0.0000 C   0  0
   14.4074   -8.2459    0.0000 C   0  0
   13.7120   -7.8458    0.0000 C   0  0
   12.3149   -7.8455    0.0000 O   0  0
   13.7089   -7.0375    0.0000 C   0  0
   15.1055   -7.8422    0.0000 O   0  0
   15.1061   -7.0380    0.0000 C   0  0
   15.1055   -9.4536    0.0000 C   0  0
   15.1061  -10.2578    0.0000 O   0  0
   15.8029   -9.0490    0.0000 C   0  0
   16.5011   -9.4526    0.0000 C   0  0
   15.8023   -8.2448    0.0000 C   0  0
   13.7089  -10.2583    0.0000 O   0  0
  6  8  1  0
 17  4  1  0
  2  3  1  0
  2  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  1 11  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 18 24  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 22 26  1  0
 10 13  1  0
 26 27  1  0
 21 28  1  0
 10 14  1  0
 28 29  2  0
  5  7  1  0
 28 30  1  0
  9 15  2  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
  3 16  1  0
 20 33  1  0
 17 19  1  0
M  END
> <Source_Id>
C10704

> <Synonyms>
alpha-Kosin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Kosin

> <Canonical_Smiles>
COc1c(C)c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)C(C)C)c2O)c(O)c1C(=O)C(C)C

> <MMDid>
7694

> <Molecular_Formula>
C25H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20972

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    8.7213   -5.0958    0.0000 C   0  0
    8.0093   -4.6833    0.0000 C   0  0
    8.0093   -3.8583    0.0000 C   0  0
    8.7213   -3.4458    0.0000 C   0  0
    9.4375   -4.6833    0.0000 C   0  0
    9.4375   -3.8583    0.0000 C   0  0
   10.1519   -3.4458    0.0000 C   0  0
   10.1519   -5.0958    0.0000 N   0  0
   10.8664   -4.6833    0.0000 C   0  0
   10.8685   -3.8581    0.0000 C   0  0
   11.6541   -3.6051    0.0000 C   0  0  3  0  0  0
   12.1372   -4.2740    0.0000 C   0  0
   11.6505   -4.9404    0.0000 O   0  0
   11.6583   -2.7791    0.0000 C   0  0
   12.7250   -4.8541    0.0000 C   0  0
   12.8541   -3.8583    0.0000 C   0  0
   10.1583   -5.9208    0.0000 C   0  0
   10.1583   -2.6208    0.0000 O   0  0
  8  5  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  1  2  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  2  3  1  0
 11 14  1  4
  5  6  2  0
 12 15  1  0
  6  7  1  0
 12 16  1  0
  7 10  1  0
  8 17  1  0
  9  8  1  0
  7 18  2  0
M  END
> <Source_Id>
C10705

> <Synonyms>
Lemobiline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lemobiline

> <Canonical_Smiles>
CC1C2=C(OC1(C)C)N(C)c3ccccc3C2=O

> <MMDid>
7695

> <Molecular_Formula>
C15H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.125929

$$$$

  SciTegic01210910582D

 30 30  0  0  0  0            999 V2000
    4.3458  -11.6375    0.0000 C   0  0
    4.3458  -12.4667    0.0000 C   0  0
    5.0662  -12.8833    0.0000 C   0  0
    5.7824  -12.4667    0.0000 C   0  0
    5.7824  -11.6375    0.0000 C   0  0
    5.0662  -11.2250    0.0000 C   0  0
    6.5013  -11.2255    0.0000 O   0  0
    3.6274  -11.2246    0.0000 O   0  0
    5.0672  -10.3958    0.0000 C   0  0
    5.7864   -9.9801    0.0000 C   0  0
    5.7874   -9.1509    0.0000 C   0  0
    6.5066   -8.7393    0.0000 C   0  0
    4.3491   -9.9783    0.0000 O   0  0
    5.0693   -8.7375    0.0000 C   0  0
    6.4958  -12.8792    0.0000 C   0  0
    7.2125  -12.4625    0.0000 C   0  0
    7.9250  -12.8750    0.0000 C   0  0
    8.6417  -12.4583    0.0000 C   0  0
    7.9268  -13.7042    0.0000 C   0  0
    5.0672  -13.7125    0.0000 O   0  0
    3.9292  -13.1833    0.0000 C   0  0
    4.3417  -13.9000    0.0000 C   0  0
    3.9333  -14.6167    0.0000 C   0  0
    4.3458  -15.3333    0.0000 C   0  0
    3.1042  -14.6185    0.0000 C   0  0
    3.6250  -12.0542    0.0000 C   0  0
    2.9083  -12.4667    0.0000 C   0  0
    2.1958  -12.0542    0.0000 C   0  0
    1.4792  -12.4667    0.0000 C   0  0
    2.1958  -11.2250    0.0000 C   0  0
  4 15  1  0
  1  2  1  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
  2  3  1  0
 17 18  1  0
  6  9  1  0
 17 19  1  0
  3  4  1  0
  3 20  2  0
  9 10  1  0
  2 21  1  0
  4  5  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
  6  1  2  0
  2 26  1  0
  9 13  2  0
 26 27  1  0
 27 28  2  0
 11 14  1  0
 28 29  1  0
  5  7  1  0
 28 30  1  0
M  END
> <Source_Id>
C10706

> <Synonyms>
Lupulone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lupulone

> <Canonical_Smiles>
CC(C)CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C1O)CC=C(C)C

> <MMDid>
7696

> <Molecular_Formula>
C26H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.27701

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   14.6398   -7.6960    0.0000 C   0  0
   15.1464   -7.0512    0.0000 O   0  0
   14.6939   -6.3653    0.0000 C   0  0
   13.9008   -6.5871    0.0000 C   0  0  1  0  0  0
   13.8669   -7.4073    0.0000 C   0  0  1  0  0  0
   12.0597   -7.4305    0.0000 C   0  0
   12.6478   -8.0022    0.0000 C   0  0
   13.4003   -6.1408    0.0000 C   0  0
   12.4486   -8.8049    0.0000 C   0  0
   13.4403   -8.0435    0.0000 C   0  0
   11.6561   -9.0324    0.0000 C   0  0
   11.4596   -9.8393    0.0000 O   0  0
   10.6673  -10.0663    0.0000 C   0  0
   11.3155   -7.6314    0.0000 C   0  0
   11.0615   -8.4649    0.0000 C   0  0
   10.2638   -8.6705    0.0000 O   0  0
   10.0473   -9.4662    0.0000 C   0  0
   13.0369   -9.3790    0.0000 O   0  0
   13.8261   -9.1530    0.0000 C   0  0
   14.8554   -8.4870    0.0000 O   0  0
   12.0182   -6.6267    0.0000 C   0  0
   12.6708   -6.1213    0.0000 C   0  0
   12.5609   -5.3049    0.0000 C   0  0
   11.7984   -4.9940    0.0000 C   0  0
   11.1459   -5.4953    0.0000 C   0  0
   11.2599   -6.3116    0.0000 C   0  0
   11.6878   -4.1723    0.0000 O   0  0
   10.3784   -5.1823    0.0000 O   0  0
   10.2678   -4.3606    0.0000 C   0  0
   10.9203   -3.8552    0.0000 C   0  0
  4  5  1  0
  5  1  1  0
  6 14  1  0
  1  2  1  0
 11 15  1  0
  2  3  1  0
  4  3  1  1
 21  6  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  6  7  2  0
  9 18  1  0
 18 19  1  0
 22  8  1  0
  1 20  2  0
  7  9  1  0
  7 10  1  0
  8  4  1  0
  9 11  2  0
  5 10  1  6
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 11 12  1  0
 25 28  1  0
 12 13  1  0
 28 29  1  0
 27 30  1  0
M  END
> <Source_Id>
C10707

> <Synonyms>
Neoisostegane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoisostegane

> <Canonical_Smiles>
COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc4c2cc1OC

> <MMDid>
7697

> <Molecular_Formula>
C23H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.167855

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    7.0250  -10.4334    0.0000 C   0  0
    7.0250  -11.2334    0.0000 C   0  0
    7.7162  -11.6333    0.0000 C   0  0
    8.4116  -11.2334    0.0000 C   0  0
    8.4116  -10.4334    0.0000 C   0  0
    7.7162  -10.0291    0.0000 C   0  0
    7.7173   -9.2291    0.0000 C   0  0
    8.4156   -8.8301    0.0000 C   0  0
    7.0282   -8.8283    0.0000 O   0  0
    6.3274  -10.0288    0.0000 O   0  0
    6.3274  -11.6337    0.0000 C   0  0
    7.7173  -12.4375    0.0000 O   0  0
    7.0282  -12.8342    0.0000 C   0  0
    9.1055  -10.0297    0.0000 O   0  0
    9.5041  -11.7208    0.0000 C   0  0
   10.6125  -10.4792    0.0000 C   0  0
   10.6125  -11.2792    0.0000 C   0  0
   11.3120  -11.6792    0.0000 C   0  0
   11.9991  -11.2792    0.0000 C   0  0
   11.9991  -10.4792    0.0000 C   0  0
   11.3120  -10.0750    0.0000 C   0  0
    9.9190  -10.0747    0.0000 O   0  0
   11.3130   -9.2750    0.0000 C   0  0
   12.0031   -8.8759    0.0000 C   0  0
   10.6157   -8.8741    0.0000 O   0  0
   11.3130  -12.4834    0.0000 O   0  0
   12.0031  -12.8824    0.0000 C   0  0
   12.6972  -11.6787    0.0000 C   0  0
   12.6972  -10.0756    0.0000 O   0  0
  6  7  1  0
 15  4  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  1 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4  5  1  0
 16 22  1  0
  2 11  1  0
 21 23  1  0
  5  6  2  0
 23 24  1  0
  3 12  1  0
 23 25  2  0
  6  1  1  0
 18 26  1  0
 12 13  1  0
 26 27  1  0
 19 28  1  0
  5 14  1  0
 20 29  1  0
 15 17  1  0
M  END
> <Source_Id>
C10708

> <Synonyms>
Mallotophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mallotophenone

> <Canonical_Smiles>
COc1c(C)c(O)c(C(=O)C)c(O)c1Cc2c(O)c(C(=O)C)c(O)c(C)c2OC

> <MMDid>
7698

> <Molecular_Formula>
C21H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.14712

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   10.4041   -7.4958    0.0000 C   0  0
   10.4041   -8.3250    0.0000 C   0  0
   11.1245   -8.7416    0.0000 C   0  0
   11.8407   -8.3250    0.0000 C   0  0
   11.8407   -7.4958    0.0000 C   0  0
   11.1245   -7.0833    0.0000 C   0  0
   11.1255   -6.2541    0.0000 C   0  0
    9.6857   -7.0829    0.0000 O   0  0
   12.5596   -7.0838    0.0000 O   0  0
   11.1255   -9.5708    0.0000 O   0  0
   11.8447   -5.8384    0.0000 C   0  0  3  0  0  0
   12.5628   -6.2559    0.0000 C   0  0
   10.4074   -5.8366    0.0000 O   0  0
   13.2786   -5.8456    0.0000 C   0  0
   11.8458   -5.0134    0.0000 C   0  0
  1  8  1  0
  2  3  2  0
  5  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  7 11  1  0
  5  6  1  0
  6  1  2  0
 11 12  1  0
  6  7  1  0
  7 13  2  0
 12 14  1  0
  1  2  1  0
 11 15  1  4
M  END
> <Source_Id>
C10709

> <Synonyms>
Multifidol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Multifidol

> <Canonical_Smiles>
CCC(C)C(=O)c1c(O)cc(O)cc1O

> <MMDid>
7699

> <Molecular_Formula>
C11H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08921

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
    1.9490  -11.6167    0.0000 C   0  0
    1.9455  -12.4458    0.0000 C   0  0
    2.6624  -12.8655    0.0000 C   0  0
    2.6694  -11.2072    0.0000 C   0  0
    3.3863  -11.6228    0.0000 C   0  0
    3.3788  -12.4498    0.0000 C   0  0
    4.0919  -12.8718    0.0000 N   0  0
    4.8124  -12.4627    0.0000 C   0  0
    4.8198  -11.6357    0.0000 C   0  0
    4.1068  -11.2178    0.0000 C   0  0
    5.5375  -11.2292    0.0000 C   0  0
    6.2458  -11.6458    0.0000 C   0  0  2  0  0  0
    6.9667  -11.2417    0.0000 C   0  0
    7.6792  -11.6583    0.0000 C   0  0
    2.6542  -13.6917    0.0000 O   0  0
    4.1000  -10.3875    0.0000 O   0  0
    5.5250  -12.8792    0.0000 O   0  0
    6.9625  -10.4125    0.0000 C   0  0
    6.2417  -12.4750    0.0000 O   0  0
    4.8167   -9.9667    0.0000 C   0  0
    3.3708  -14.1042    0.0000 C   0  0
    4.0875  -13.7000    0.0000 C   0  0
  9 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  1  0
  5  4  1  0
  3 15  1  0
  4  1  2  0
 10 16  1  0
  5  6  2  0
  8 17  2  0
  6  7  1  0
 13 18  1  0
  7  8  1  0
 12 19  1  6
  8  9  1  0
 16 20  1  0
  9 10  2  0
 15 21  1  0
 10  5  1  0
  7 22  1  0
M  END
> <Source_Id>
C10710

> <Synonyms>
Lunacridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lunacridine

> <Canonical_Smiles>
COC1=C(C[C@@H](O)C(C)C)C(=O)N(C)c2c(OC)cccc12

> <MMDid>
7700

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    2.8296  -12.6625    0.0000 C   0  0
    2.1135  -12.2458    0.0000 C   0  0
    2.1135  -11.4167    0.0000 C   0  0
    2.8296  -11.0042    0.0000 C   0  0
    3.5500  -12.2458    0.0000 C   0  0
    3.5500  -11.4167    0.0000 C   0  0
    4.2686  -11.0042    0.0000 C   0  0
    4.2686  -12.6625    0.0000 N   0  0
    4.9873  -12.2458    0.0000 C   0  0
    4.9894  -11.4165    0.0000 C   0  0
    5.7791  -11.1635    0.0000 C   0  0
    6.2623  -11.8366    0.0000 C   0  0  1  0  0  0
    5.7755  -12.5029    0.0000 O   0  0
    4.2750  -13.4917    0.0000 C   0  0
    4.2750  -10.1750    0.0000 O   0  0
    2.8333  -13.4875    0.0000 O   0  0
    3.5500  -13.8958    0.0000 C   0  0
    7.0917  -11.8333    0.0000 C   0  0
    7.5125  -11.1125    0.0000 C   0  0
    7.5125  -12.5458    0.0000 C   0  0
  4  6  1  0
  5  1  1  0
  1  2  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  2  3  1  0
  8 14  1  0
  5  6  2  0
  7 15  2  0
  6  7  1  0
  1 16  1  0
  7 10  1  0
 16 17  1  0
  9  8  1  0
 12 18  1  6
  8  5  1  0
 18 19  1  0
  3  4  2  0
 18 20  1  0
M  END
> <Source_Id>
C10711

> <Synonyms>
Lunacrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lunacrine

> <Canonical_Smiles>
COc1cccc2C(=O)C3=C(O[C@H](C3)C(C)C)N(C)c12

> <MMDid>
7701

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    4.0583  -11.6250    0.0000 C   0  0
    4.0583  -12.4542    0.0000 C   0  0
    4.7787  -12.8708    0.0000 C   0  0
    5.4949  -12.4542    0.0000 C   0  0
    5.4949  -11.6250    0.0000 C   0  0
    4.7787  -11.2125    0.0000 C   0  0
    4.7797  -10.3833    0.0000 C   0  0
    5.4989   -9.9676    0.0000 C   0  0
    4.0616   -9.9658    0.0000 O   0  0
    6.2096  -11.2130    0.0000 O   0  0
    4.7797  -13.7000    0.0000 O   0  0
    4.0616  -14.1134    0.0000 C   0  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
  3  4  1  0
  5 10  1  0
  4  5  2  0
  3 11  1  0
  5  6  1  0
 11 12  1  0
M  END
> <Source_Id>
C10712

> <Synonyms>
Paeonol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paeonol

> <Canonical_Smiles>
COc1ccc(C(=O)C)c(O)c1

> <MMDid>
7702

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   18.1755  -15.6375    0.0000 C   0  0
   17.4635  -15.2250    0.0000 C   0  0
   17.4635  -14.3959    0.0000 C   0  0
   18.1755  -13.9792    0.0000 C   0  0
   18.8958  -15.2250    0.0000 C   0  0
   18.8920  -14.3985    0.0000 C   0  0
   19.6771  -14.1366    0.0000 O   0  0
   20.1676  -14.8038    0.0000 C   0  0
   19.6832  -15.4755    0.0000 O   0  0
   16.7457  -13.9807    0.0000 C   0  0
   16.0274  -14.3979    0.0000 N   0  0
   16.0262  -12.7396    0.0000 C   0  0
   16.7451  -13.1515    0.0000 C   0  0
   15.3079  -13.1526    0.0000 C   0  0
   15.3129  -13.9789    0.0000 C   0  0
   14.5992  -14.3985    0.0000 C   0  0
   13.8805  -13.9876    0.0000 C   0  0
   13.8755  -13.1613    0.0000 C   0  0
   14.5892  -12.7458    0.0000 C   0  0
   16.0333  -11.9084    0.0000 O   0  0
   16.0333  -15.2250    0.0000 C   0  0
   13.1708  -14.4000    0.0000 O   0  0
   12.4583  -13.9917    0.0000 C   0  0
  1  2  1  0
 10 11  1  0
 11 15  1  0
 14 12  1  0
 12 13  1  0
 13 10  2  0
  3 10  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 12 20  2  0
  4  6  2  0
 11 21  1  0
 17 22  1  0
  5  1  2  0
 22 23  1  0
M  END
> <Source_Id>
C10713

> <Synonyms>
Lunamarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lunamarine

> <Canonical_Smiles>
COc1ccc2C(=O)C=C(N(C)c2c1)c3ccc4OCOc4c3

> <MMDid>
7703

> <Molecular_Formula>
C18H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.100109

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   10.2162   -4.5667    0.0000 C   0  0
   10.2162   -2.9167    0.0000 C   0  0
   10.9282   -3.3292    0.0000 C   0  0
   10.9246   -4.1542    0.0000 C   0  0
   11.6373   -4.5697    0.0000 N   0  0
   11.6444   -2.9197    0.0000 C   0  0
    9.5000   -4.1542    0.0000 C   0  0
    9.4981   -3.3289    0.0000 C   0  0
    8.7126   -3.0757    0.0000 O   0  0
    8.2291   -3.7445    0.0000 C   0  0
    8.7157   -4.4110    0.0000 O   0  0
   12.3571   -3.3353    0.0000 C   0  0
   12.3555   -4.1627    0.0000 C   0  0
   13.1421   -4.4199    0.0000 O   0  0
   13.6296   -3.7514    0.0000 C   0  0
   13.1445   -3.0810    0.0000 C   0  0
   11.6458   -2.0958    0.0000 O   0  0
   10.9333   -1.6833    0.0000 C   0  0
  7  1  2  0
  1  4  1  0
  3  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5 13  2  0
 12  6  2  0
  6  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  2  8  2  0
  6 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C10714

> <Synonyms>
Maculine
 1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 9-methoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maculine

> <Canonical_Smiles>
COc1c2ccoc2nc3cc4OCOc4cc13

> <MMDid>
7704

> <Molecular_Formula>
C13H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.053159

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
    8.5034   -6.9549    0.0000 C   0  0  2  0  0  0
    7.7931   -6.5354    0.0000 O   0  0
    7.0745   -6.9409    0.0000 C   0  0
    7.0664   -7.7658    0.0000 C   0  0  1  0  0  0
    7.7768   -8.1853    0.0000 C   0  0  1  0  0  0
    8.4953   -7.7799    0.0000 C   0  0  1  0  0  0
   12.0875   -6.5583    0.0000 C   0  0  2  0  0  0
   11.3709   -6.1458    0.0000 O   0  0
   10.6553   -6.5602    0.0000 C   0  0  1  0  0  0
   10.6564   -7.3871    0.0000 C   0  0  2  0  0  0
   11.3731   -7.7996    0.0000 C   0  0  1  0  0  0
   12.0886   -7.3852    0.0000 C   0  0  1  0  0  0
   13.5167   -6.5625    0.0000 C   0  0
   13.5167   -7.3875    0.0000 C   0  0
   14.2329   -7.8000    0.0000 C   0  0
   14.9449   -7.3875    0.0000 C   0  0
   14.9449   -6.5625    0.0000 C   0  0
   14.2329   -6.1500    0.0000 C   0  0
   14.2339   -8.6250    0.0000 O   0  0
   14.9489   -9.0366    0.0000 C   0  0
   14.2339   -5.3250    0.0000 C   0  0
   14.9489   -4.9134    0.0000 C   0  0
   13.5200   -4.9116    0.0000 O   0  0
   12.8024   -6.1496    0.0000 O   0  0
    9.9403   -6.1487    0.0000 C   0  0
    9.2230   -6.5548    0.0000 O   0  0
    9.9425   -7.8006    0.0000 O   0  0
   12.8036   -7.7968    0.0000 O   0  0
   11.3742   -8.6246    0.0000 O   0  0
    6.3480   -8.1713    0.0000 O   0  0
    7.7687   -9.0103    0.0000 O   0  0
    9.2057   -8.1994    0.0000 O   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
  5  6  1  0
 15 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 18 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 11 12  1  0
 13 24  1  0
  7 24  1  1
 12  7  1  0
  9 25  1  1
  6  1  1  0
 25 26  1  0
  1 26  1  1
 10 27  1  6
  1  2  1  0
 12 28  1  6
  2  3  1  0
 11 29  1  1
  3  4  1  0
  4 30  1  1
  4  5  1  0
  5 31  1  1
 13 14  1  0
  6 32  1  6
M  END
> <Source_Id>
C10715

> <Synonyms>
Paeonolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paeonolide

> <Canonical_Smiles>
COc1ccc(C(=O)C)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1

> <MMDid>
7705

> <Molecular_Formula>
C20H28O12

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.15808

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   17.1004  -16.1541    0.0000 N   0  0
   17.1004  -14.4958    0.0000 C   0  0
   16.3843  -14.9083    0.0000 C   0  0
   16.3878  -15.7375    0.0000 C   0  0
   15.6709  -16.1572    0.0000 C   0  0
   14.9505  -15.7436    0.0000 C   0  0
   14.9470  -14.9144    0.0000 C   0  0
   15.6639  -14.4989    0.0000 C   0  0
   17.8208  -15.7375    0.0000 C   0  0
   17.8183  -14.9066    0.0000 C   0  0
   18.6080  -14.6488    0.0000 C   0  0
   19.0958  -15.3204    0.0000 C   0  0
   18.6119  -15.9948    0.0000 O   0  0
   17.1041  -13.6708    0.0000 O   0  0
   16.3875  -13.2541    0.0000 C   0  0
   14.2375  -14.5041    0.0000 O   0  0
   13.5250  -14.9166    0.0000 C   0  0
   15.6750  -16.9750    0.0000 O   0  0
   16.3875  -17.3833    0.0000 C   0  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  2 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
  5 18  1  0
  8  3  1  0
 18 19  1  0
M  END
> <Source_Id>
C10716

> <Synonyms>
Maculosidine
 Furo(2,3-b)quinoline, 4,6,8-trimethoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maculosidine

> <Canonical_Smiles>
COc1cc(OC)c2nc3occc3c(OC)c2c1

> <MMDid>
7706

> <Molecular_Formula>
C14H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.084459

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    4.9917  -11.6250    0.0000 C   0  0  2  0  0  0
    4.2750  -11.2125    0.0000 O   0  0
    3.5594  -11.6269    0.0000 C   0  0  1  0  0  0
    3.5605  -12.4538    0.0000 C   0  0  2  0  0  0
    4.2772  -12.8663    0.0000 C   0  0  1  0  0  0
    4.9928  -12.4519    0.0000 C   0  0  1  0  0  0
    6.4208  -11.6292    0.0000 C   0  0
    6.4208  -12.4542    0.0000 C   0  0
    7.1370  -12.8667    0.0000 C   0  0
    7.8490  -12.4542    0.0000 C   0  0
    7.8490  -11.6292    0.0000 C   0  0
    7.1370  -11.2167    0.0000 C   0  0
    7.1381  -10.3917    0.0000 C   0  0
    7.8531   -9.9801    0.0000 C   0  0
    6.4241   -9.9783    0.0000 O   0  0
    7.1381  -13.6917    0.0000 O   0  0
    7.8531  -14.1033    0.0000 C   0  0
    5.7066  -11.2163    0.0000 O   0  0
    2.8444  -11.2154    0.0000 C   0  0
    4.2783  -13.6913    0.0000 O   0  0
    2.8466  -12.8673    0.0000 O   0  0
    5.7078  -12.8635    0.0000 O   0  0
    2.1305  -11.6288    0.0000 O   0  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  1  2  1  0
 13 15  2  0
  2  3  1  0
  9 16  1  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
  7 18  1  0
  1 18  1  1
  5  6  1  0
  3 19  1  1
  7  8  1  0
  5 20  1  1
  8  9  2  0
  4 21  1  6
  9 10  1  0
  6 22  1  6
 10 11  2  0
 19 23  1  0
M  END
> <Source_Id>
C10717

> <Synonyms>
Paeonoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paeonoside

> <Canonical_Smiles>
COc1ccc(C(=O)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

> <MMDid>
7707

> <Molecular_Formula>
C15H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.11582

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   15.5995  -17.3875    0.0000 C   0  0
   15.5995  -15.7375    0.0000 C   0  0
   16.3116  -16.1500    0.0000 C   0  0
   16.3080  -16.9750    0.0000 C   0  0
   17.0207  -17.3905    0.0000 N   0  0
   17.0278  -15.7406    0.0000 C   0  0
   14.8833  -16.9750    0.0000 C   0  0
   14.8814  -16.1498    0.0000 C   0  0
   14.0960  -15.8965    0.0000 O   0  0
   13.6125  -16.5653    0.0000 C   0  0
   14.0991  -17.2318    0.0000 O   0  0
   17.7404  -16.1561    0.0000 C   0  0
   17.7389  -16.9836    0.0000 C   0  0
   18.5255  -17.2407    0.0000 O   0  0
   19.0130  -16.5722    0.0000 C   0  0
   18.5279  -15.9019    0.0000 C   0  0
   17.0292  -14.9166    0.0000 O   0  0
   16.3167  -14.5042    0.0000 C   0  0
   16.3167  -13.6834    0.0000 C   0  0
   15.6041  -13.2709    0.0000 C   0  0
   15.6041  -12.4500    0.0000 C   0  0
   17.0333  -13.2709    0.0000 O   0  0
   14.8917  -13.6834    0.0000 C   0  0
   14.8917  -12.8541    0.0000 O   0  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5 13  2  0
 12  6  2  0
  6  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  2  8  2  0
  6 17  1  0
 17 18  1  0
  7  1  2  0
 18 19  1  0
  1  4  1  0
 19 20  1  0
  3  2  1  0
 20 21  1  0
  7  8  1  0
 19 22  1  0
  8  9  1  0
  9 10  1  0
 20 23  1  0
 10 11  1  0
 20 24  1  0
M  END
> <Source_Id>
C10718

> <Synonyms>
Maculosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maculosine

> <Canonical_Smiles>
CC(C)(O)C(O)COc1c2ccoc2nc3cc4OCOc4cc13

> <MMDid>
7708

> <Molecular_Formula>
C17H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.105589

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    1.8333  -11.0708    0.0000 C   0  0
    1.8333  -11.9000    0.0000 C   0  0
    2.5537  -12.3125    0.0000 C   0  0
    3.2699  -11.9000    0.0000 C   0  0
    3.2699  -11.0708    0.0000 C   0  0
    2.5537  -10.6542    0.0000 C   0  0
    3.9888  -12.3120    0.0000 C   0  0
    4.7071  -11.8989    0.0000 C   0  0  2  0  0  0
    5.4219  -12.3109    0.0000 C   0  0  2  0  0  0
    6.1403  -11.8979    0.0000 C   0  0
    6.8592  -12.3098    0.0000 C   0  0
    6.8589  -13.1373    0.0000 C   0  0
    7.5778  -13.5535    0.0000 C   0  0
    8.2961  -13.1363    0.0000 C   0  0
    8.2955  -12.3071    0.0000 C   0  0
    7.5766  -11.8952    0.0000 C   0  0
    4.7065  -11.0698    0.0000 C   0  0
    5.4225  -13.1401    0.0000 C   0  0
    9.0151  -13.5524    0.0000 O   0  0
    1.1149  -10.6538    0.0000 O   0  0
    1.1149  -12.3129    0.0000 O   0  0
    9.0138  -11.8941    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  2  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
  8 17  1  1
  2  3  1  0
  9 18  1  6
  8  9  1  0
 14 19  1  0
  3  4  2  0
  1 20  1  0
  9 10  1  0
  2 21  1  0
  4  5  1  0
 15 22  1  0
M  END
> <Source_Id>
C10719
D04862
DB00179

> <Synonyms>
Nordihydroguaiaretic acid
Masoprocol (USAN/INN)
 Actinex (TN)
Masoprocol

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Nordihydroguaiaretic acid

> <Canonical_Smiles>
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2

> <MMDid>
7709

> <Molecular_Formula>
C18H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15181

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
    5.7042  -13.1333    0.0000 C   0  0  2  0  0  0
    4.9875  -12.7208    0.0000 O   0  0
    4.2719  -13.1352    0.0000 C   0  0  1  0  0  0
    4.2730  -13.9621    0.0000 C   0  0  2  0  0  0
    4.9897  -14.3746    0.0000 C   0  0  1  0  0  0
    5.7053  -13.9602    0.0000 C   0  0  1  0  0  0
    5.7042  -10.6583    0.0000 C   0  0
    5.7042  -11.4833    0.0000 C   0  0
    6.4204  -11.8958    0.0000 C   0  0
    7.1324  -11.4833    0.0000 C   0  0
    7.1324  -10.6583    0.0000 C   0  0
    6.4204  -10.2458    0.0000 C   0  0
    6.4214   -9.4208    0.0000 C   0  0
    7.1364   -9.0092    0.0000 C   0  0
    5.7074   -9.0074    0.0000 O   0  0
    6.4214  -12.7208    0.0000 O   0  0
    3.5569  -12.7237    0.0000 C   0  0
    4.9908  -15.1996    0.0000 O   0  0
    3.5591  -14.3756    0.0000 O   0  0
    6.4203  -14.3718    0.0000 O   0  0
    2.8430  -13.1371    0.0000 O   0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  1  2  1  0
 13 15  2  0
  2  3  1  0
  9 16  1  0
  1 16  1  1
  3  4  1  0
  3 17  1  1
  4  5  1  0
  5 18  1  1
  5  6  1  0
  4 19  1  6
  7  8  1  0
  6 20  1  6
  8  9  2  0
 17 21  1  0
M  END
> <Source_Id>
C10720

> <Synonyms>
Picein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picein

> <Canonical_Smiles>
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1

> <MMDid>
7710

> <Molecular_Formula>
C14H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.105255

$$$$

  SciTegic01210910582D

 38 41  0  0  0  0            999 V2000
   15.8291  -22.4000    0.0000 C   0  0
   15.8333  -21.5917    0.0000 C   0  0
   16.5374  -21.1869    0.0000 C   0  0
   17.2373  -21.5947    0.0000 C   0  0
   17.2331  -22.4072    0.0000 C   0  0
   16.5291  -22.8078    0.0000 C   0  0
   13.0375  -22.4000    0.0000 C   0  0
   12.3338  -22.8042    0.0000 C   0  0
   11.6343  -22.4000    0.0000 C   0  0
   11.6343  -21.5917    0.0000 C   0  0
   10.9320  -21.1838    0.0000 O   0  0
   13.0375  -21.5917    0.0000 C   0  0
   12.3318  -21.1868    0.0000 C   0  0
   12.3269  -20.3771    0.0000 C   0  0
   13.0276  -19.9679    0.0000 C   0  0
   13.7292  -20.3686    0.0000 C   0  0
   13.7341  -21.1783    0.0000 O   0  0
   12.3328  -23.6125    0.0000 O   0  0
   13.7333  -22.8042    0.0000 C   0  0
   14.4333  -22.4000    0.0000 C   0  0
   15.1334  -22.8042    0.0000 C   0  0
   13.7333  -23.6125    0.0000 O   0  0
   14.4375  -20.7667    0.0000 C   0  0
   14.4375  -19.9625    0.0000 C   0  0
   10.5791  -22.9459    0.0000 C   0  0
    9.5083  -21.6041    0.0000 C   0  0
    9.5083  -22.4167    0.0000 C   0  0
    8.8047  -22.8208    0.0000 C   0  0
    8.1093  -22.4167    0.0000 C   0  0
    8.1093  -21.6041    0.0000 C   0  0
    8.8047  -21.2000    0.0000 C   0  0
    8.8036  -20.3916    0.0000 C   0  0
    8.8036  -23.6292    0.0000 O   0  0
    7.4071  -21.2006    0.0000 O   0  0
    7.4071  -22.8203    0.0000 C   0  0
    7.4064  -23.6287    0.0000 O   0  0
    6.7053  -22.4156    0.0000 C   0  0
   10.2059  -21.1997    0.0000 O   0  0
  7  8  1  0
  7 19  1  0
  8  9  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21  1  1  0
 10 13  2  0
 19 22  2  0
  4  5  2  0
 16 23  1  0
 10 11  1  0
 16 24  1  0
  5  6  1  0
 25  9  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
 12 13  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 13 14  1  0
 31 32  1  0
 14 15  2  0
 28 33  1  0
 15 16  1  0
 30 34  1  0
 16 17  1  0
 29 35  1  0
 17 12  1  0
 35 36  2  0
 12  7  2  0
 35 37  1  0
  8 18  1  0
 26 38  1  0
 25 27  1  0
M  END
> <Source_Id>
C10721

> <Synonyms>
Rottlerin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rottlerin

> <Canonical_Smiles>
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)\C=C\c4ccccc4)c2O)c1O

> <MMDid>
7711

> <Molecular_Formula>
C30H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.17842

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   11.9000   -7.1166    0.0000 C   0  0
   11.9000   -7.9458    0.0000 C   0  0
   12.6204   -8.3625    0.0000 C   0  0
   12.6204   -6.7041    0.0000 C   0  0
   13.3366   -7.1166    0.0000 C   0  0
   13.3330   -7.9458    0.0000 C   0  0
   14.0499   -8.3655    0.0000 N   0  0
   14.0570   -6.7072    0.0000 C   0  0
   14.0500   -5.8750    0.0000 O   0  0
   14.0417   -9.1916    0.0000 C   0  0
   14.7738   -7.1227    0.0000 C   0  0
   14.7664   -7.9497    0.0000 C   0  0
   15.4794   -8.3718    0.0000 C   0  0
   16.1957   -7.9626    0.0000 C   0  0
   16.2032   -7.1356    0.0000 C   0  0
   15.4943   -6.7178    0.0000 C   0  0
   15.4875   -5.8875    0.0000 O   0  0
   16.9209   -6.7291    0.0000 O   0  0
   17.6334   -7.1458    0.0000 C   0  0
   16.9042   -8.3833    0.0000 O   0  0
   17.6250   -7.9750    0.0000 C   0  0
   15.4750   -9.1958    0.0000 O   0  0
   14.7542   -9.6000    0.0000 C   0  0
   14.7696   -5.4809    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 12  1  0
 16 17  1  0
 11  8  1  0
 15 18  1  0
  8  5  1  0
 18 19  1  0
  5  4  1  0
 14 20  1  0
  8  9  2  0
 20 21  1  0
  4  1  2  0
  7 10  1  0
 13 22  1  0
 22 23  1  0
 17 24  1  0
M  END
> <Source_Id>
C10722

> <Synonyms>
Melicopicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melicopicine

> <Canonical_Smiles>
COc1c(OC)c(OC)c2C(=O)c3ccccc3N(C)c2c1OC

> <MMDid>
7712

> <Molecular_Formula>
C18H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.126324

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    4.1234  -11.5242    0.0000 C   0  0
    3.4541  -11.0375    0.0000 C   0  0  1  0  0  0
    2.7849  -11.5242    0.0000 C   0  0
    3.0399  -12.3059    0.0000 C   0  0  1  0  0  0
    2.7820  -13.0914    0.0000 C   0  0
    3.4495  -13.5792    0.0000 C   0  0
    3.8666  -12.3084    0.0000 C   0  0  1  0  0  0
    4.1167  -13.0980    0.0000 C   0  0  1  0  0  0
    4.9450  -13.1042    0.0000 C   0  0
    5.2067  -12.3184    0.0000 C   0  0
    4.5403  -11.8265    0.0000 C   0  0
    4.3495  -13.8895    0.0000 O   0  0
    5.4249  -13.7752    0.0000 O   0  0
    3.4469  -14.4042    0.0000 O   0  0
    2.0667  -11.9292    0.0000 C   0  0
    2.0667  -11.1083    0.0000 C   0  0
    3.4541  -10.2125    0.0000 C   0  0
    4.1686   -9.8000    0.0000 C   0  0
    2.7396   -9.8000    0.0000 C   0  0
    4.5465  -11.0016    0.0000 O   0  0
    5.9167  -11.9042    0.0000 C   0  0
    6.6292  -12.3167    0.0000 C   0  0
    7.3417  -11.9042    0.0000 C   0  0
    8.0542  -12.3167    0.0000 C   0  0
    5.9153  -11.0792    0.0000 O   0  0
    7.3417  -11.0792    0.0000 C   0  0
  4  5  1  6
  9 13  1  0
  5  6  1  0
  6 14  2  0
  6  8  1  0
  3 15  1  0
  2  3  1  0
  3 16  1  0
  3  4  1  0
  2 17  1  1
  7  1  1  6
 17 18  2  0
  1  2  1  0
 17 19  1  0
  7  8  1  0
 11 20  2  0
  8  9  1  0
 10 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  1  0
  7  4  1  0
 21 25  2  0
  8 12  1  6
 23 26  1  0
M  END
> <Source_Id>
C10723

> <Synonyms>
Tricyclodehydroisohumulone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tricyclodehydroisohumulone

> <Canonical_Smiles>
CC(C)CC(=O)C1=C(O)[C@@]2(O)C(=O)C[C@@H]3C(C)(C)[C@H](C[C@]23C1=O)C(=C)C

> <MMDid>
7713

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   15.7378   -7.6886    0.0000 C   0  0
   15.0002   -7.3117    0.0000 C   0  0
   14.3527   -8.5946    0.0000 C   0  0
   14.3111   -7.7664    0.0000 C   0  0
   13.5726   -7.3863    0.0000 C   0  0
   13.6557   -9.0425    0.0000 N   0  0
   12.9172   -8.6665    0.0000 C   0  0
   12.8797   -7.8403    0.0000 C   0  0
   12.1449   -7.4576    0.0000 C   0  0
   11.4476   -7.9053    0.0000 C   0  0
   11.4851   -8.7315    0.0000 C   0  0
   12.2199   -9.1100    0.0000 C   0  0
   15.7829   -8.5165    0.0000 C   0  0
   15.0872   -8.9660    0.0000 C   0  0
   15.2997   -9.7709    0.0000 O   0  0
   16.1309   -9.8160    0.0000 C   0  0
   16.4296   -9.0393    0.0000 O   0  0
   15.0083   -6.4833    0.0000 O   0  0
   13.5791   -6.5583    0.0000 O   0  0
   13.6625   -9.8750    0.0000 C   0  0
   16.4541   -7.2708    0.0000 O   0  0
   17.1708   -7.6791    0.0000 C   0  0
   14.2979   -6.0639    0.0000 C   0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  5  8  1  0
  7  6  1  0
  6  3  1  0
  3 14  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  2 18  1  0
 13  1  1  0
  5 19  2  0
  1  2  2  0
  6 20  1  0
  2  4  1  0
  1 21  1  0
  3  4  2  0
 21 22  1  0
  7  8  2  0
 18 23  1  0
M  END
> <Source_Id>
C10724

> <Synonyms>
Melicopine
 4,5-Dimethoxy-methyl-1,3-dioxolo(4,5-c)acridin-6(11H)-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melicopine

> <Canonical_Smiles>
COc1c(OC)c2C(=O)c3ccccc3N(C)c2c4OCOc14

> <MMDid>
7714

> <Molecular_Formula>
C17H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.095024

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   15.3500   -8.8625    0.0000 C   0  0
   15.3500   -9.6917    0.0000 C   0  0
   16.0704  -10.1083    0.0000 C   0  0
   16.7865   -9.6917    0.0000 C   0  0
   16.7865   -8.8625    0.0000 C   0  0
   16.0704   -8.4500    0.0000 C   0  0
   14.0230   -9.6357    0.0000 C   0  0  1  0  0  0
   14.2798   -8.8474    0.0000 C   0  0
   13.6064   -8.3607    0.0000 O   0  0
   12.9330   -8.8474    0.0000 C   0  0
   13.1939   -9.6357    0.0000 C   0  0  2  0  0  0
   12.5972  -10.1411    0.0000 C   0  0
   10.4000   -8.8542    0.0000 C   0  0
   10.4000   -9.6834    0.0000 C   0  0
   11.1204  -10.1000    0.0000 C   0  0
   11.8365   -9.6834    0.0000 C   0  0
   11.8365   -8.8542    0.0000 C   0  0
   11.1204   -8.4417    0.0000 C   0  0
   14.6780  -10.1162    0.0000 C   0  0
   14.9315   -8.3977    0.0000 O   0  0
   11.1215   -7.6125    0.0000 O   0  0
    9.6816   -8.4413    0.0000 O   0  0
   16.0715   -7.6208    0.0000 O   0  0
   17.5055   -8.4506    0.0000 O   0  0
   16.7906   -7.2051    0.0000 C   0  0
   14.8492   -9.3173    0.0000 O   0  0
   10.4075   -7.1990    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 12  1  0
  7  8  1  0
  7 19  1  6
 19  2  1  0
  8  9  1  0
  8 20  2  0
  9 10  1  0
 18 21  1  0
 10 11  1  0
 13 22  1  0
 11  7  1  0
  5  6  2  0
  6 23  1  0
 11 12  1  1
  5 24  1  0
  6  1  1  0
 23 25  1  0
  7 26  1  1
  1  2  2  0
 21 27  1  0
M  END
> <Source_Id>
C10725

> <Synonyms>
Nortrachelogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nortrachelogenin

> <Canonical_Smiles>
COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)ccc1O

> <MMDid>
7715

> <Molecular_Formula>
C20H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.136555

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    9.2292  -10.1500    0.0000 C   0  0
    9.2292  -10.9792    0.0000 C   0  0
    9.9495  -11.3958    0.0000 C   0  0
   10.6615  -10.9792    0.0000 C   0  0
   10.6615  -10.1500    0.0000 C   0  0
    9.9495   -9.7375    0.0000 C   0  0
    9.9506   -8.9083    0.0000 C   0  0
   10.6656   -8.4926    0.0000 C   0  0
    9.2324   -8.4908    0.0000 O   0  0
   11.3805   -9.7380    0.0000 O   0  0
    8.5107   -9.7371    0.0000 O   0  0
    7.7919  -10.1493    0.0000 C   0  0
    9.9506  -12.2250    0.0000 O   0  0
    9.2367  -12.6384    0.0000 C   0  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
  3  4  1  0
  5 10  1  0
  4  5  2  0
  1 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
  3 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C10726

> <Synonyms>
Xanthoxylin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthoxylin

> <Canonical_Smiles>
COc1cc(O)c(C(=O)C)c(OC)c1

> <MMDid>
7716

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    2.6375  -12.2750    0.0000 C   0  0
    2.6417  -13.1042    0.0000 C   0  0
    1.9251  -13.5244    0.0000 C   0  0
    1.2044  -13.1114    0.0000 C   0  0
    1.2002  -12.2822    0.0000 C   0  0
    1.9168  -11.8661    0.0000 C   0  0
    6.9917  -12.1583    0.0000 C   0  0
    6.9917  -12.9875    0.0000 C   0  0
    6.2713  -13.4042    0.0000 N   0  0
    6.2713  -11.7417    0.0000 C   0  0
    5.5593  -12.1583    0.0000 C   0  0
    5.5628  -12.9875    0.0000 C   0  0
    4.8460  -13.4072    0.0000 C   0  0
    4.1256  -12.9936    0.0000 C   0  0
    7.7083  -11.7417    0.0000 O   0  0
    8.4250  -12.1542    0.0000 C   0  0
    7.7083  -13.4042    0.0000 C   0  0
    6.2792  -10.9125    0.0000 O   0  0
    4.1270  -12.1634    0.0000 C   0  0
    4.8389  -11.7447    0.0000 C   0  0
    4.9597  -10.9236    0.0000 C   0  0
    3.3530  -11.8645    0.0000 C   0  0
    4.3966  -10.3200    0.0000 C   0  0
    3.1076  -11.0723    0.0000 C   0  0
    3.5723  -10.3866    0.0000 C   0  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 19  1  0
 20 11  1  0
  1  2  1  0
  7 15  1  0
  2  3  2  0
 15 16  1  0
  3  4  1  0
  8 17  1  0
  7  8  2  0
 10 18  2  0
  8  9  1  0
  9 12  1  0
 19 20  2  0
 11 10  1  0
 20 21  1  0
 10  7  1  0
 19 22  1  0
  4  5  2  0
 21 23  1  0
  5  6  1  0
 22 24  2  0
  6  1  2  0
 23 25  1  0
 24 25  1  0
 22  1  1  0
M  END
> <Source_Id>
C10727

> <Synonyms>
Melochinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melochinone

> <Canonical_Smiles>
COC1=C(C)Nc2ccc3C(=CCCCc3c2C1=O)c4ccccc4

> <MMDid>
7717

> <Molecular_Formula>
C22H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.157229

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    3.5750  -10.2459    0.0000 C   0  0
    4.2954   -9.8292    0.0000 C   0  0
    5.0115  -10.2459    0.0000 C   0  0
    5.0080  -11.0750    0.0000 C   0  0
    5.7249  -11.4906    0.0000 C   0  0  2  0  0  0
    6.4453  -11.0811    0.0000 C   0  0  1  0  0  0
    6.4488  -10.2520    0.0000 C   0  0  2  0  0  0
    5.7319   -9.8323    0.0000 C   0  0
    4.2954  -11.4875    0.0000 C   0  0
    3.5793  -11.0730    0.0000 C   0  0
    2.9608  -11.6221    0.0000 O   0  0
    3.2974  -12.3800    0.0000 C   0  0
    4.1212  -12.2969    0.0000 O   0  0
    5.7214  -12.3197    0.0000 C   0  0
    7.1692   -9.8384    0.0000 C   0  0
    7.1849  -11.4204    0.0000 C   0  0
    5.0036  -12.7312    0.0000 C   0  0
    5.0000  -13.5603    0.0000 C   0  0
    6.4408  -12.7373    0.0000 C   0  0
    6.4373  -13.5665    0.0000 C   0  0
    5.7138  -13.9755    0.0000 C   0  0
    5.8805  -14.7902    0.0000 O   0  0
    6.7070  -14.8820    0.0000 C   0  0
    7.0486  -14.1242    0.0000 O   0  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  5 14  1  6
  4  5  1  0
  7 15  1  6
  5  6  1  0
  6  7  1  0
  6 16  1  1
  7  8  1  0
  8  3  1  0
  1 10  1  0
  9  4  1  0
  3  2  1  0
 14 17  1  0
 17 18  2  0
 18 21  1  0
 20 19  1  0
 19 14  2  0
  2  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <Source_Id>
C10728

> <Synonyms>
Otobain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Otobain

> <Canonical_Smiles>
C[C@H]1Cc2ccc3OCOc3c2[C@H]([C@@H]1C)c4ccc5OCOc5c4

> <MMDid>
7718

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
    4.2746  -11.6875    0.0000 C   0  0
    4.2746  -10.0291    0.0000 C   0  0
    4.9907  -10.4458    0.0000 C   0  0
    4.9872  -11.2750    0.0000 C   0  0
    5.7041  -11.6905    0.0000 C   0  0  2  0  0  0
    5.7111  -10.0322    0.0000 C   0  0
    6.4280  -10.4519    0.0000 C   0  0  2  0  0  0
    6.4264  -11.2835    0.0000 C   0  0  2  0  0  0
    7.2171  -11.5407    0.0000 C   0  0
    7.7046  -10.8680    0.0000 O   0  0
    7.2196  -10.1977    0.0000 C   0  0
    3.5542  -11.2750    0.0000 C   0  0
    3.5581  -10.4485    0.0000 C   0  0
    2.7730  -10.1907    0.0000 O   0  0
    2.2866  -10.8538    0.0000 C   0  0
    2.7668  -11.5254    0.0000 O   0  0
    5.6990  -12.5196    0.0000 C   0  0
    4.9790  -12.9273    0.0000 C   0  0
    4.9739  -13.7564    0.0000 C   0  0
    5.6900  -14.1733    0.0000 C   0  0
    6.4112  -13.7652    0.0000 C   0  0
    6.4163  -12.9361    0.0000 C   0  0
    7.1231  -14.1821    0.0000 O   0  0
    5.6849  -15.0025    0.0000 O   0  0
    4.2527  -14.1645    0.0000 O   0  0
    7.8442  -13.7741    0.0000 C   0  0
    3.5367  -13.7476    0.0000 C   0  0
    4.2735   -9.2000    0.0000 O   0  0
    7.4706  -12.3300    0.0000 O   0  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2 13  2  0
  5 17  1  6
 12  1  2  0
  1  4  1  0
  3  2  1  0
  7  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8  9  1  6
 21 23  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  0
 19 25  1  0
  7 11  1  1
 23 26  1  0
  3  4  2  0
 25 27  1  0
  4  5  1  0
  2 28  1  0
  5  8  1  0
  9 29  2  0
  7  6  1  0
  6  3  1  0
 12 13  1  0
M  END
> <Source_Id>
C10729

> <Synonyms>
alpha-Peltatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Peltatin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24

> <MMDid>
7719

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    4.2745  -11.7500    0.0000 C   0  0
    4.2745  -10.0916    0.0000 C   0  0
    4.9907  -10.5083    0.0000 C   0  0
    4.9872  -11.3375    0.0000 C   0  0
    5.7040  -11.7530    0.0000 C   0  0  2  0  0  0
    5.7111  -10.0947    0.0000 C   0  0
    6.4280  -10.5144    0.0000 C   0  0  2  0  0  0
    6.4264  -11.3460    0.0000 C   0  0  2  0  0  0
    7.2171  -11.6032    0.0000 C   0  0
    7.7046  -10.9305    0.0000 O   0  0
    7.2195  -10.2602    0.0000 C   0  0
    3.5542  -11.3375    0.0000 C   0  0
    3.5580  -10.5110    0.0000 C   0  0
    2.7729  -10.2532    0.0000 O   0  0
    2.2866  -10.9163    0.0000 C   0  0
    2.7668  -11.5879    0.0000 O   0  0
    5.6990  -12.5821    0.0000 C   0  0
    4.9790  -12.9898    0.0000 C   0  0
    4.9739  -13.8189    0.0000 C   0  0
    5.6900  -14.2358    0.0000 C   0  0
    6.4111  -13.8277    0.0000 C   0  0
    6.4162  -12.9986    0.0000 C   0  0
    7.1230  -14.2446    0.0000 O   0  0
    5.6849  -15.0650    0.0000 O   0  0
    4.2527  -14.2270    0.0000 O   0  0
    7.8442  -13.8366    0.0000 C   0  0
    3.5366  -13.8101    0.0000 C   0  0
    4.2734   -9.2625    0.0000 O   0  0
    7.4706  -12.3925    0.0000 O   0  0
    4.9874   -8.8490    0.0000 C   0  0
    6.3968  -15.4819    0.0000 C   0  0
 15 16  1  0
 16 12  1  0
  2 13  2  0
  5 17  1  6
 12  1  2  0
  1  4  1  0
  3  2  1  0
  7  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8  9  1  6
 21 23  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  0
 19 25  1  0
  7 11  1  1
 23 26  1  0
  3  4  2  0
 25 27  1  0
  4  5  1  0
  2 28  1  0
  5  8  1  0
  9 29  2  0
  7  6  1  0
  6  3  1  0
 12 13  1  0
 13 14  1  0
 28 30  1  0
 14 15  1  0
 24 31  1  0
M  END
> <Source_Id>
C10730

> <Synonyms>
beta-Peltatin A methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Peltatin A methyl ether

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(OC)c5OCOc5cc24

> <MMDid>
7720

> <Molecular_Formula>
C23H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.14712

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    3.2417  -11.7750    0.0000 C   0  0
    3.2417  -12.6042    0.0000 C   0  0
    3.9579  -13.0167    0.0000 C   0  0
    3.9579  -11.3583    0.0000 C   0  0
    4.6740  -11.7750    0.0000 C   0  0
    4.6705  -12.6042    0.0000 C   0  0
    5.3874  -13.0197    0.0000 N   0  0
    6.1078  -12.6103    0.0000 C   0  0
    5.3944  -11.3614    0.0000 C   0  0
    6.1078  -11.7828    0.0000 C   0  0
    6.8279  -11.3731    0.0000 C   0  0
    6.8347  -10.5461    0.0000 C   0  0
    6.1213  -10.1288    0.0000 C   0  0
    5.4012  -10.5344    0.0000 O   0  0
    6.8208  -13.0208    0.0000 O   0  0
    5.3792  -13.8458    0.0000 C   0  0
    6.8375   -9.7042    0.0000 C   0  0
    5.4000   -9.7083    0.0000 C   0  0
  9  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  5  6  2  0
  8 15  2  0
  6  7  1  0
  7 16  1  0
  7  8  1  0
 13 17  1  0
  8 10  1  0
 13 18  1  0
M  END
> <Source_Id>
C10731

> <Synonyms>
N-Methylflindersine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylflindersine

> <Canonical_Smiles>
CN1C(=O)C2=C(OC(C)(C)C=C2)c3ccccc13

> <MMDid>
7721

> <Molecular_Formula>
C15H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.110279

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    5.2338  -12.8708    0.0000 N   0  3
    5.2338  -11.2125    0.0000 C   0  0
    4.5176  -11.6250    0.0000 C   0  0
    4.5212  -12.4542    0.0000 C   0  0
    3.8043  -12.8739    0.0000 C   0  0
    3.0881  -12.4603    0.0000 C   0  0
    3.0845  -11.6311    0.0000 C   0  0
    3.7972  -11.2156    0.0000 C   0  0
    5.9542  -12.4542    0.0000 C   0  0
    5.9561  -11.6247    0.0000 C   0  0
    6.7457  -11.3715    0.0000 C   0  0
    7.2333  -12.0445    0.0000 C   0  0
    6.7426  -12.7152    0.0000 O   0  0
    3.8083  -13.6958    0.0000 O   0  0
    4.5250  -14.1042    0.0000 C   0  0
    5.2375  -10.3875    0.0000 O   0  0
    4.5208   -9.9708    0.0000 C   0  0
    5.2417  -13.7000    0.0000 C   0  0
    2.3708  -11.2167    0.0000 O   0  0
    1.6542  -11.6292    0.0000 C   0  0
    8.0583  -12.0417    0.0000 C   0  0
    8.4708  -12.7583    0.0000 C   0  0
    8.4750  -11.3208    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  5 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
  1 18  1  0
  8  3  1  0
  7 19  1  0
  9  1  2  0
 19 20  1  0
  1  4  1  0
 12 21  1  0
  3  2  1  0
 21 22  1  0
  2 10  2  0
 21 23  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
C10732

> <Synonyms>
O-Methylptelefolonium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Methylptelefolonium

> <Canonical_Smiles>
COc1cc(OC)c2c(c1)c(OC)c3CC(Oc3[n+]2C)C(=C)C

> <MMDid>
7722

> <Molecular_Formula>
C18H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
316.155433

$$$$

  SciTegic01210910582D

 14 16  0  0  1  0            999 V2000
    5.0046  -12.6292    0.0000 N   0  0
    5.0046  -10.9708    0.0000 C   0  0
    4.2885  -11.3833    0.0000 C   0  0
    4.2920  -12.2125    0.0000 C   0  0
    3.5751  -12.6322    0.0000 C   0  0
    2.8547  -12.2186    0.0000 C   0  0
    2.8512  -11.3894    0.0000 C   0  0
    3.5681  -10.9739    0.0000 C   0  0
    5.7250  -12.2125    0.0000 C   0  0
    5.7269  -11.3831    0.0000 N   0  0
    6.5166  -11.1298    0.0000 C   0  0
    7.0000  -11.8028    0.0000 C   0  0
    6.5134  -12.4694    0.0000 C   0  0  1  0  0  0
    6.9208  -13.1833    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
 13 14  1  1
M  END
> <Source_Id>
C10733

> <Synonyms>
Peganine
 Vasicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peganine

> <Canonical_Smiles>
O[C@@H]1CCN2Cc3ccccc3N=C12

> <MMDid>
7723

> <Molecular_Formula>
C11H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.094963

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    6.9583  -12.2417    0.0000 C   0  0
    7.3750  -12.9583    0.0000 C   0  0
    4.1380  -13.0708    0.0000 N   0  3
    4.1380  -11.4125    0.0000 C   0  0
    3.4218  -11.8292    0.0000 C   0  0
    3.4253  -12.6583    0.0000 C   0  0
    2.7085  -13.0739    0.0000 C   0  0
    1.9881  -12.6644    0.0000 C   0  0
    1.9845  -11.8353    0.0000 C   0  0
    2.7014  -11.4156    0.0000 C   0  0
    4.8583  -12.6583    0.0000 C   0  0
    4.8588  -11.8332    0.0000 C   0  0
    5.6439  -11.5758    0.0000 C   0  0
    6.1259  -12.2445    0.0000 C   0  0  1  0  0  0
    5.6431  -12.9125    0.0000 O   0  0
    2.7167  -13.9000    0.0000 O   0  0
    4.1458  -13.9000    0.0000 C   0  0
    4.1417  -10.5875    0.0000 O   0  0
    3.4250  -10.1750    0.0000 C   0  0
    7.3792  -11.5208    0.0000 C   0  0
    7.7875  -12.2375    0.0000 O   0  0
  1  2  1  0
 11  3  2  0
  3  6  1  0
  5  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14  1  1  6
  4 12  2  0
  5  6  2  0
  7 16  1  0
  6  7  1  0
  3 17  1  0
  7  8  2  0
  4 18  1  0
  8  9  1  0
 18 19  1  0
  9 10  2  0
  1 20  1  0
 10  5  1  0
  1 21  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C10734

> <Synonyms>
Pteleatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pteleatine

> <Canonical_Smiles>
COc1c2C[C@@H](Oc2[n+](C)c3c(O)cccc13)C(C)(C)O

> <MMDid>
7724

> <Molecular_Formula>
C16H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
290.139783

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    7.4917  -12.2417    0.0000 C   0  0
    7.9042  -12.9583    0.0000 C   0  0
    4.6713  -13.0708    0.0000 N   0  3
    4.6713  -11.4125    0.0000 C   0  0
    3.9551  -11.8292    0.0000 C   0  0
    3.9587  -12.6583    0.0000 C   0  0
    3.2418  -13.0739    0.0000 C   0  0
    2.5214  -12.6644    0.0000 C   0  0
    2.5179  -11.8353    0.0000 C   0  0
    3.2347  -11.4156    0.0000 C   0  0
    5.3875  -12.6583    0.0000 C   0  0
    5.3880  -11.8332    0.0000 C   0  0
    6.1731  -11.5758    0.0000 C   0  0
    6.6593  -12.2445    0.0000 C   0  0  1  0  0  0
    6.1722  -12.9125    0.0000 O   0  0
    4.6792  -13.9000    0.0000 C   0  0
    4.6750  -10.5875    0.0000 O   0  0
    3.9583  -10.1750    0.0000 C   0  0
    7.9083  -11.5208    0.0000 C   0  0
    8.3208  -12.2375    0.0000 O   0  0
    1.8042  -11.4125    0.0000 O   0  0
  1  2  1  0
 11  3  2  0
  3  6  1  0
  5  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14  1  1  6
  4 12  2  0
  5  6  2  0
  3 16  1  0
  6  7  1  0
  4 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
  1 19  1  0
  9 10  2  0
  1 20  1  0
 10  5  1  0
  9 21  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C10735

> <Synonyms>
Ribalinium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ribalinium

> <Canonical_Smiles>
COc1c2C[C@@H](Oc2[n+](C)c3ccc(O)cc13)C(C)(C)O

> <MMDid>
7725

> <Molecular_Formula>
C16H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
290.139783

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   16.3880  -15.5375    0.0000 N   0  0
   16.3880  -13.8834    0.0000 C   0  0
   15.6760  -14.2959    0.0000 C   0  0
   15.6795  -15.1250    0.0000 C   0  0
   14.9668  -15.5406    0.0000 C   0  0
   14.2464  -15.1311    0.0000 C   0  0
   14.2429  -14.3020    0.0000 C   0  0
   14.9597  -13.8864    0.0000 C   0  0
   17.1083  -15.1250    0.0000 C   0  0
   17.1102  -14.2956    0.0000 C   0  0
   17.8957  -14.0424    0.0000 C   0  0
   18.3833  -14.7154    0.0000 C   0  0
   17.8926  -15.3819    0.0000 O   0  0
   14.9708  -16.3625    0.0000 O   0  0
   16.3917  -13.0625    0.0000 O   0  0
   15.6792  -12.6459    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  5 14  1  0
  4  5  1  0
  2 15  1  0
  5  6  2  0
 15 16  1  0
M  END
> <Source_Id>
C10736

> <Synonyms>
Robustine
 Furo(2,3-b)quinolin-8-ol, 4-methoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Robustine

> <Canonical_Smiles>
COc1c2ccoc2nc3c(O)cccc13

> <MMDid>
7726

> <Molecular_Formula>
C12H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.058244

$$$$

  SciTegic01210910582D

 35 40  0  0  1  0            999 V2000
    6.6458  -12.7667    0.0000 C   0  0
    7.3603  -12.3542    0.0000 C   0  0
    5.8981  -12.3833    0.0000 O   0  0
    6.6458  -13.5916    0.0000 O   0  0
    5.3771  -11.5915    0.0000 C   0  0  2  0  0  0
    4.7036  -11.1047    0.0000 O   0  0
    4.0343  -11.5915    0.0000 C   0  0
    5.1161  -12.3756    0.0000 C   0  0  1  0  0  0
    4.2951  -12.3761    0.0000 C   0  0  1  0  0  0
    4.0418  -13.1571    0.0000 C   0  0  2  0  0  0
    4.7063  -13.6391    0.0000 O   0  0
    5.3744  -13.1563    0.0000 C   0  0
    3.3199  -13.5875    0.0000 C   0  0
    2.6079  -14.8250    0.0000 C   0  0
    3.3199  -14.4125    0.0000 C   0  0
    2.6079  -13.1750    0.0000 C   0  0
    1.8916  -14.4125    0.0000 C   0  0
    1.8955  -13.5901    0.0000 C   0  0
    1.1146  -13.3324    0.0000 O   0  0
    0.6283  -13.9954    0.0000 C   0  0
    1.1085  -14.6630    0.0000 O   0  0
    4.0346  -14.8245    0.0000 O   0  0
    4.7488  -14.4114    0.0000 C   0  0
    6.0996  -11.0334    0.0000 O   0  0
    6.8125   -9.7958    0.0000 C   0  0
    6.8125  -10.6209    0.0000 C   0  0
    7.5287  -11.0333    0.0000 C   0  0
    7.5287   -9.3833    0.0000 C   0  0
    8.2407   -9.7958    0.0000 C   0  0
    8.2402  -10.6171    0.0000 C   0  0
    9.0211  -10.8714    0.0000 O   0  0
    9.5083  -10.2073    0.0000 C   0  0
    9.0219   -9.5425    0.0000 O   0  0
    6.0983   -9.3830    0.0000 O   0  0
    5.3878   -9.7951    0.0000 C   0  0
  8  5  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  8  3  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 15 22  1  0
 12  8  1  0
 22 23  1  0
  5  6  1  0
  5 24  1  1
 10 13  1  6
  6  7  1  0
  9  7  1  1
  1  4  2  0
 25 26  1  0
 26 27  2  0
 27 30  1  0
 29 28  1  0
 28 25  2  0
 17 14  1  0
 14 15  2  0
 15 13  1  0
 13 16  2  0
 16 18  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 26 24  1  0
 25 34  1  0
  1  3  1  0
 34 35  1  0
  1  2  1  0
M  END
> <Source_Id>
C10737

> <Synonyms>
Phrymarolin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phrymarolin I

> <Canonical_Smiles>
COc1cc2OCOc2cc1O[C@@H]3OC[C@@H]4[C@H](OC[C@]34OC(=O)C)c5cc6OCOc6cc5OC

> <MMDid>
7727

> <Molecular_Formula>
C24H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.131865

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    6.0462  -10.9553    0.0000 C   0  0
    5.3044  -10.5784    0.0000 C   0  0
    4.6610  -11.8613    0.0000 C   0  0
    4.6153  -11.0331    0.0000 C   0  0
    3.8810  -10.6530    0.0000 C   0  0
    3.9641  -12.3092    0.0000 N   0  0
    3.2256  -11.9332    0.0000 C   0  0
    3.1881  -11.1070    0.0000 C   0  0
    2.4533  -10.7243    0.0000 C   0  0
    1.7560  -11.1720    0.0000 C   0  0
    1.7935  -11.9982    0.0000 C   0  0
    2.5283  -12.3767    0.0000 C   0  0
    6.0913  -11.7832    0.0000 C   0  0
    5.3914  -12.2327    0.0000 C   0  0
    5.6081  -13.0376    0.0000 C   0  0
    6.4393  -13.0827    0.0000 C   0  0
    6.7380  -12.3060    0.0000 O   0  0
    5.3125   -9.7500    0.0000 O   0  0
    3.8875   -9.8250    0.0000 O   0  0
    3.9708  -13.1417    0.0000 C   0  0
    7.1542  -13.4958    0.0000 C   0  0
    7.8667  -13.0792    0.0000 C   0  0
    7.1500  -14.3250    0.0000 C   0  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  5  8  1  0
  7  6  1  0
  6  3  1  0
  3 14  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  2 18  1  0
 13  1  1  0
  5 19  2  0
  1  2  2  0
  6 20  1  0
  2  4  1  0
 16 21  1  0
  3  4  2  0
 21 22  1  0
  7  8  2  0
 21 23  2  0
  8  9  1  0
M  END
> <Source_Id>
C10738

> <Synonyms>
Rutacridone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutacridone

> <Canonical_Smiles>
CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C(=C)C

> <MMDid>
7728

> <Molecular_Formula>
C19H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.120844

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
    6.8958  -14.3333    0.0000 C   0  0
    7.7250  -14.3333    0.0000 O   0  0
    7.3083  -13.6125    0.0000 C   0  0  3  0  0  0
    6.2004  -11.0720    0.0000 C   0  0
    5.4586  -10.6950    0.0000 C   0  0
    4.8152  -11.9779    0.0000 C   0  0
    4.7737  -11.1498    0.0000 C   0  0
    4.0352  -10.7696    0.0000 C   0  0
    4.1183  -12.4259    0.0000 N   0  0
    3.3798  -12.0499    0.0000 C   0  0
    3.3422  -11.2237    0.0000 C   0  0
    2.6074  -10.8410    0.0000 C   0  0
    1.9101  -11.2887    0.0000 C   0  0
    1.9476  -12.1149    0.0000 C   0  0
    2.6825  -12.4934    0.0000 C   0  0
    6.2454  -11.8999    0.0000 C   0  0
    5.5497  -12.3494    0.0000 C   0  0
    5.7622  -13.1542    0.0000 C   0  0
    6.5935  -13.1994    0.0000 C   0  0
    6.8921  -12.4226    0.0000 O   0  0
    5.4667   -9.8667    0.0000 O   0  0
    4.0417   -9.9417    0.0000 O   0  0
    4.1250  -13.2583    0.0000 C   0  0
    7.7167  -12.8917    0.0000 C   0  0
  6 17  1  0
  1  3  1  0
  3  2  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1  2  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 10  9  1  0
  5 21  1  0
  9  6  1  0
  8 22  2  0
 16  4  1  0
  9 23  1  0
 19  3  1  0
  4  5  2  0
  5  7  1  0
  3 24  1  4
M  END
> <Source_Id>
C10739

> <Synonyms>
Rutacridone epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rutacridone epoxide

> <Canonical_Smiles>
CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C5(C)CO5

> <MMDid>
7729

> <Molecular_Formula>
C19H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.115759

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   17.1005  -15.0041    0.0000 N   0  0
   17.1005  -13.3458    0.0000 C   0  0
   16.3843  -13.7583    0.0000 C   0  0
   16.3878  -14.5875    0.0000 C   0  0
   15.6751  -15.0072    0.0000 C   0  0
   14.9547  -14.5936    0.0000 C   0  0
   14.9512  -13.7644    0.0000 C   0  0
   15.6681  -13.3489    0.0000 C   0  0
   17.8208  -14.5875    0.0000 C   0  0
   17.8227  -13.7580    0.0000 C   0  0
   18.6124  -13.5048    0.0000 C   0  0
   19.1000  -14.1778    0.0000 C   0  0
   18.6093  -14.8485    0.0000 O   0  0
   15.6792  -15.8291    0.0000 O   0  0
   16.3917  -16.2375    0.0000 C   0  0
   17.1042  -12.5208    0.0000 O   0  0
   16.3875  -12.1041    0.0000 C   0  0
   14.2417  -15.0041    0.0000 O   0  0
   13.5250  -14.5875    0.0000 C   0  0
  9  1  2  0
  1  4  1  0
  3  2  1  0
  2 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  5 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
  6 18  1  0
  8  3  1  0
 18 19  1  0
M  END
> <Source_Id>
C10740

> <Synonyms>
Skimmianine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Skimmianine

> <Canonical_Smiles>
COc1ccc2c(OC)c3ccoc3nc2c1OC

> <MMDid>
7730

> <Molecular_Formula>
C14H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.084459

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    2.6625  -12.0917    0.0000 C   0  0
    2.6625  -12.9208    0.0000 C   0  0
    3.3829  -13.3333    0.0000 C   0  0
    3.3829  -11.6750    0.0000 C   0  0
    4.0990  -12.0917    0.0000 C   0  0
    4.0955  -12.9208    0.0000 C   0  0
    4.8124  -13.3364    0.0000 N   0  0
    5.5328  -12.9269    0.0000 C   0  0
    5.5363  -12.0978    0.0000 C   0  0
    4.8194  -11.6781    0.0000 C   0  0
    4.8125  -10.8458    0.0000 O   0  0
    5.5292  -10.4292    0.0000 C   0  0
    6.2458  -11.6833    0.0000 O   0  0
    6.9625  -12.1000    0.0000 C   0  0
    6.2417  -13.3375    0.0000 O   0  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
  9 13  1  0
  3  6  1  0
 13 14  1  0
  5  4  1  0
  8 15  2  0
M  END
> <Source_Id>
C10741

> <Synonyms>
Swietenidin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Swietenidin B

> <Canonical_Smiles>
COC1=C(OC)c2ccccc2NC1=O

> <MMDid>
7731

> <Molecular_Formula>
C11H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.073894

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    2.4125  -11.8125    0.0000 C   0  0
    2.4125  -12.6375    0.0000 C   0  0
    3.1287  -13.0500    0.0000 C   0  0
    3.1287  -11.4000    0.0000 C   0  0
    3.8407  -11.8125    0.0000 C   0  0
    3.8372  -12.6375    0.0000 C   0  0
    4.5499  -13.0530    0.0000 N   0  0
    4.5569  -11.4031    0.0000 C   0  0
    4.5500  -10.5750    0.0000 O   0  0
    5.2696  -11.8186    0.0000 N   0  0
    5.2637  -12.6475    0.0000 C   0  0
    6.0502  -12.9093    0.0000 C   0  0
    6.0597  -11.5681    0.0000 C   0  0
    6.5414  -12.2420    0.0000 C   0  0
    7.3658  -12.1618    0.0000 C   0  0
    7.7085  -11.4078    0.0000 C   0  0
    7.2269  -10.7339    0.0000 C   0  0
    6.4025  -10.8141    0.0000 C   0  0
    6.4583  -13.6208    0.0000 O   0  0
  5  4  1  0
  8  9  2  0
  4  1  2  0
  1  2  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 13 10  1  0
  2  3  2  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  7 11  2  0
 10  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  5  1  0
 12 19  2  0
M  END
> <Source_Id>
C10742

> <Synonyms>
Tryptanthrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tryptanthrine

> <Canonical_Smiles>
O=C1N2C(=Nc3ccccc13)C(=O)c4ccccc24

> <MMDid>
7732

> <Molecular_Formula>
C15H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.058578

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
    3.4917  -11.3625    0.0000 C   0  0
    3.4917  -12.1875    0.0000 C   0  0
    4.2079  -12.6000    0.0000 C   0  0
    4.2079  -10.9500    0.0000 C   0  0
    4.9199  -11.3625    0.0000 C   0  0
    4.9163  -12.1875    0.0000 C   0  0
    5.6290  -12.6030    0.0000 N   0  0
    5.6361  -10.9531    0.0000 C   0  0
    6.3488  -11.3686    0.0000 N   0  0
    6.3472  -12.1961    0.0000 C   0  0
    7.1338  -12.4533    0.0000 C   0  0  2  0  0  0
    7.6213  -11.7847    0.0000 C   0  0
    7.1362  -11.1144    0.0000 C   0  0
    2.7750  -10.9500    0.0000 O   0  0
    7.3458  -13.2458    0.0000 O   0  0
  6  7  1  0
  7 10  2  0
  9  8  1  0
  8  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  6  1  0
  1 14  1  0
  5  6  2  0
 11 15  1  6
M  END
> <Source_Id>
C10743

> <Synonyms>
Vasicinol
 Pyrrolo(2,1-b)quinazoline-3,7-diol, 1,2,3,9-tetrahydro-, (R)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vasicinol

> <Canonical_Smiles>
O[C@H]1CCN2Cc3cc(O)ccc3N=C12

> <MMDid>
7733

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 15 17  0  0  1  0            999 V2000
    2.9583  -11.7750    0.0000 C   0  0
    2.9583  -12.6000    0.0000 C   0  0
    3.6745  -13.0125    0.0000 C   0  0
    3.6745  -11.3625    0.0000 C   0  0
    4.3865  -11.7750    0.0000 C   0  0
    4.3830  -12.6000    0.0000 C   0  0
    5.0957  -13.0155    0.0000 N   0  0
    5.1028  -11.3656    0.0000 C   0  0
    5.8155  -11.7811    0.0000 N   0  0
    5.8139  -12.6086    0.0000 C   0  0
    6.6004  -12.8658    0.0000 C   0  0  2  0  0  0
    7.0879  -12.1972    0.0000 C   0  0
    6.6029  -11.5269    0.0000 C   0  0
    6.8125  -13.6583    0.0000 O   0  0
    5.0958  -10.5375    0.0000 O   0  0
  6  7  1  0
  7 10  2  0
  9  8  1  0
  8  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  6  1  0
 11 14  1  6
  5  6  2  0
  8 15  2  0
M  END
> <Source_Id>
C10744

> <Synonyms>
Vasicinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vasicinone

> <Canonical_Smiles>
O[C@H]1CCN2C(=O)c3ccccc3N=C12

> <MMDid>
7734

> <Molecular_Formula>
C11H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.074228

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    7.9167  -12.0417    0.0000 C   0  0
    8.3333  -12.7583    0.0000 C   0  0
    5.0963  -12.8708    0.0000 N   0  3
    5.0963  -11.2125    0.0000 C   0  0
    4.3801  -11.6250    0.0000 C   0  0
    4.3837  -12.4542    0.0000 C   0  0
    3.6668  -12.8739    0.0000 C   0  0
    2.9464  -12.4603    0.0000 C   0  0
    2.9429  -11.6311    0.0000 C   0  0
    3.6597  -11.2156    0.0000 C   0  0
    5.8167  -12.4542    0.0000 C   0  0
    5.8171  -11.6291    0.0000 C   0  0
    6.6023  -11.3758    0.0000 C   0  0
    7.0843  -12.0445    0.0000 C   0  0  2  0  0  0
    6.6014  -12.7125    0.0000 O   0  0
    5.1042  -13.7000    0.0000 C   0  0
    5.1000  -10.3875    0.0000 O   0  0
    4.3833   -9.9708    0.0000 C   0  0
    8.3375  -11.3208    0.0000 C   0  0
    8.7458  -12.0375    0.0000 O   0  0
    3.6708  -13.6958    0.0000 O   0  0
    4.3875  -14.1042    0.0000 C   0  0
    2.2375  -12.8750    0.0000 O   0  0
    1.5208  -12.4583    0.0000 C   0  0
  5  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14  1  1  1
  4 12  2  0
  5  6  2  0
  3 16  1  0
  6  7  1  0
  4 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
  1 19  1  0
  9 10  2  0
  1 20  1  0
 10  5  1  0
  7 21  1  0
  1  2  1  0
 21 22  1  0
 11  3  2  0
  8 23  1  0
  3  6  1  0
 23 24  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C10745

> <Synonyms>
Veprisinium
 Veprisinium salt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Veprisinium

> <Canonical_Smiles>
COc1ccc2c(OC)c3C[C@H](Oc3[n+](C)c2c1OC)C(C)(C)O

> <MMDid>
7735

> <Molecular_Formula>
C18H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
334.165998

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
   -1.6333   -2.3333    0.0000 C   0  0
   -1.6333   -3.1625    0.0000 C   0  0
   -0.9130   -3.5750    0.0000 C   0  0
   -0.1968   -3.1625    0.0000 C   0  0
   -0.1968   -2.3333    0.0000 C   0  0
   -0.9130   -1.9167    0.0000 C   0  0
   -2.3518   -1.9163    0.0000 O   0  0
   -2.3518   -3.5754    0.0000 O   0  0
    0.5221   -3.5745    0.0000 C   0  0
    1.2405   -3.1614    0.0000 C   0  0  1  0  0  0
    1.9553   -3.5734    0.0000 C   0  0  2  0  0  0
    2.6736   -3.1604    0.0000 C   0  0
    3.3925   -3.5723    0.0000 C   0  0
    3.3922   -4.3998    0.0000 C   0  0
    4.1111   -4.8160    0.0000 C   0  0
    4.8295   -4.3988    0.0000 C   0  0
    4.8289   -3.5696    0.0000 C   0  0
    4.1099   -3.1577    0.0000 C   0  0
    5.5484   -4.8149    0.0000 O   0  0
    5.5472   -3.1566    0.0000 O   0  0
    1.2221   -2.3371    0.0000 C   0  0
   -3.0706   -2.3326    0.0000 C   0  0
   -3.0706   -3.1632    0.0000 C   0  0
    1.9559   -4.4026    0.0000 C   0  0
    1.2417   -4.8198    0.0000 O   0  0
    0.5228   -4.4036    0.0000 C   0  0
    1.9271   -1.9045    0.0000 O   0  0
    2.6548   -2.3050    0.0000 C   0  0
    6.2661   -3.5686    0.0000 C   0  0
    6.2667   -4.3977    0.0000 C   0  0
  2  8  1  0
  2  3  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4  9  1  0
 16 19  1  0
  3  4  2  0
 17 20  1  0
  9 10  1  0
 10 21  1  6
  4  5  1  0
  7 22  1  0
 10 11  1  0
  8 23  1  0
  5  6  2  0
 11 24  1  6
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 21 27  1  0
 27 28  1  0
  1  7  1  0
 20 29  1  0
  1  2  2  0
 19 30  1  0
M  END
> <Source_Id>
C10746

> <Synonyms>
Phyllanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phyllanthin

> <Canonical_Smiles>
COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc2ccc(OC)c(OC)c2

> <MMDid>
7736

> <Molecular_Formula>
C24H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.23554

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    3.0417  -12.5750    0.0000 C   0  0
    3.0417  -13.4000    0.0000 C   0  0
    3.7579  -13.8125    0.0000 C   0  0
    3.7579  -12.1625    0.0000 C   0  0
    4.4699  -12.5750    0.0000 C   0  0  1  0  0  0
    4.4663  -13.4000    0.0000 N   0  0
    5.1790  -13.8155    0.0000 C   0  0
    5.8953  -13.4061    0.0000 C   0  0  2  0  0  0
    5.8988  -12.5811    0.0000 C   0  0
    5.1861  -12.1656    0.0000 C   0  0  2  0  0  0
    5.8958  -11.7458    0.0000 C   0  0  2  0  0  0
    6.6042  -12.9875    0.0000 C   0  0
    6.6125  -12.1500    0.0000 N   0  0
    2.3250  -12.1625    0.0000 O   0  0
    5.8917  -10.9208    0.0000 C   0  0
    6.6042  -10.5083    0.0000 C   0  0
    7.3167  -10.9208    0.0000 C   0  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
  1  2  1  0
  8 12  1  0
  2  3  2  0
 11 13  1  0
 13 12  1  0
  3  6  1  0
  1 14  2  0
  5  4  1  6
  4  1  1  0
 11 15  1  1
  5  6  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
M  END
> <Source_Id>
C10747

> <Synonyms>
Albine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albine

> <Canonical_Smiles>
C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]3CC(=O)C=CN3C2

> <MMDid>
7737

> <Molecular_Formula>
C14H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.157563

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
    2.5500  -11.8750    0.0000 C   0  0
    2.5500  -12.7000    0.0000 C   0  0
    3.2662  -13.1125    0.0000 C   0  0
    3.2662  -11.4625    0.0000 C   0  0
    3.9782  -11.8750    0.0000 C   0  0  1  0  0  0
    3.9747  -12.7000    0.0000 N   0  0
    4.6874  -13.1155    0.0000 C   0  0
    5.4036  -12.7061    0.0000 C   0  0  2  0  0  0
    5.4071  -11.8811    0.0000 C   0  0
    4.6944  -11.4656    0.0000 C   0  0  2  0  0  0
    5.4042  -11.0458    0.0000 C   0  0
    6.1208  -11.4500    0.0000 C   0  0
    6.1125  -12.2875    0.0000 C   0  0  1  0  0  0
    6.8336  -12.7135    0.0000 N   0  0
    7.5631  -12.3019    0.0000 C   0  0
    7.5714  -11.4644    0.0000 C   0  0
    6.8503  -11.0385    0.0000 C   0  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  2  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  7  8  1  0
M  END
> <Source_Id>
C10748

> <Synonyms>
Aloperine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aloperine

> <Canonical_Smiles>
C1CCN2C[C@@H]3C[C@H](C=C4CCCN[C@@H]34)[C@H]2C1

> <MMDid>
7738

> <Molecular_Formula>
C15H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.193948

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    3.6250  -12.7208    0.0000 C   0  0
    3.6250  -13.5500    0.0000 C   0  0
    4.3454  -13.9625    0.0000 C   0  0
    5.0580  -13.5500    0.0000 N   0  0
    5.7749  -13.9655    0.0000 C   0  0
    6.4953  -13.5561    0.0000 C   0  0
    6.4988  -12.7269    0.0000 C   0  0
    4.3454  -12.3042    0.0000 C   0  0  2  0  0  0
    5.0598  -12.7239    0.0000 C   0  0  1  0  0  0
    5.7789  -12.3124    0.0000 C   0  0  1  0  0  0
    4.3501  -11.4771    0.0000 C   0  0
    5.0692  -11.0698    0.0000 N   0  0
    5.7816  -11.4845    0.0000 C   0  0  2  0  0  0
    6.4990  -11.0786    0.0000 C   0  0
    6.5040  -10.2538    0.0000 C   0  0
    5.7917   -9.8349    0.0000 C   0  0
    5.0743  -10.2450    0.0000 C   0  0
    4.3500   -9.8250    0.0000 O   0  0
    5.0500  -14.3750    0.0000 O   0  0
 10 13  1  0
 12 11  1  0
  8 11  1  1
  3  4  1  0
  9  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  7  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  8  1  1  0
 17 18  2  0
  1  2  1  0
  2  3  1  0
  8  9  1  0
  9 10  1  0
  4 19  2  0
M  END
> <Source_Id>
C10749

> <Synonyms>
Ammothamnine
 Oxymatrine
 Matrine N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ammothamnine

> <Canonical_Smiles>
O=C1CCC[C@@H]2[C@H]3CCCN4(=O)CCC[C@@H](CN12)[C@@H]34

> <MMDid>
7739

> <Molecular_Formula>
C15H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.183778

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    2.5500  -11.4667    0.0000 C   0  0
    2.5500  -12.2917    0.0000 C   0  0
    3.2662  -12.7042    0.0000 C   0  0
    3.2662  -11.0542    0.0000 C   0  0
    3.9782  -11.4667    0.0000 C   0  0
    3.9747  -12.2917    0.0000 N   0  0
    4.6874  -12.7072    0.0000 C   0  0
    5.4036  -12.2978    0.0000 C   0  0  1  0  0  0
    5.4071  -11.4728    0.0000 C   0  0
    4.6944  -11.0572    0.0000 C   0  0  1  0  0  0
    5.4042  -10.6375    0.0000 C   0  0
    6.1208  -11.0417    0.0000 N   0  0
    6.1125  -11.8792    0.0000 C   0  0  2  0  0  0
    6.8336  -12.3051    0.0000 C   0  0
    7.5631  -11.8936    0.0000 C   0  0
    7.5714  -11.0561    0.0000 C   0  0
    6.8503  -10.6301    0.0000 C   0  0
    3.2583  -13.5292    0.0000 O   0  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  6  7  1  0
  7  8  1  0
  3 18  2  0
M  END
> <Source_Id>
C10750

> <Synonyms>
Anagyrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anagyrine

> <Canonical_Smiles>
O=C1C=CC=C2[C@H]3C[C@H](CN12)[C@H]4CCCCN4C3

> <MMDid>
7740

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    0.1458   -6.0292    0.0000 C   0  0
    0.1458   -6.8583    0.0000 C   0  0
    0.8662   -7.2750    0.0000 C   0  0
    0.8662   -5.6167    0.0000 C   0  0
    1.5824   -6.0292    0.0000 C   0  0  1  0  0  0
    1.5788   -6.8583    0.0000 N   0  0
    2.2957   -7.2780    0.0000 C   0  0
    3.0161   -6.8644    0.0000 C   0  0  2  0  0  0
    3.0196   -6.0353    0.0000 C   0  0
    2.3028   -5.6197    0.0000 C   0  0  2  0  0  0
    3.0167   -5.1958    0.0000 C   0  0
    3.7292   -6.4458    0.0000 C   0  0  1  0  0  0
    3.7375   -5.6042    0.0000 N   0  0
    0.8583   -8.1042    0.0000 O   0  0
    4.4417   -6.8583    0.0000 C   0  0
    5.1583   -6.4458    0.0000 C   0  0
    5.8750   -6.8542    0.0000 C   0  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
  1  2  1  0
  8 12  1  0
  2  3  1  0
 11 13  1  0
 13 12  1  0
  3  6  1  0
  5  4  1  6
  3 14  2  0
  4  1  1  0
 12 15  1  1
  5  6  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
M  END
> <Source_Id>
C10751

> <Synonyms>
Angustifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Angustifoline

> <Canonical_Smiles>
C=CC[C@@H]1NC[C@H]2C[C@H]1CN3[C@@H]2CCCC3=O

> <MMDid>
7741

> <Molecular_Formula>
C14H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.173213

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    2.5500  -11.4792    0.0000 C   0  0
    2.5500  -12.3042    0.0000 C   0  0
    3.2662  -12.7167    0.0000 C   0  0
    3.2662  -11.0667    0.0000 C   0  0
    3.9782  -11.4792    0.0000 C   0  0  1  0  0  0
    3.9747  -12.3042    0.0000 N   0  0
    4.6874  -12.7197    0.0000 C   0  0
    5.4036  -12.3103    0.0000 C   0  0  2  0  0  0
    5.4071  -11.4853    0.0000 C   0  0
    4.6944  -11.0697    0.0000 C   0  0  2  0  0  0
    5.4042  -10.6500    0.0000 C   0  0
    6.1208  -11.0542    0.0000 N   0  0
    6.1125  -11.8917    0.0000 C   0  0  1  0  0  0
    6.8336  -12.3176    0.0000 C   0  0
    7.5631  -11.9061    0.0000 C   0  0
    7.5714  -11.0686    0.0000 C   0  0
    6.8503  -10.6426    0.0000 C   0  0
    4.6792  -13.5417    0.0000 O   0  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  7  8  1  0
  8  9  1  1
  7 18  2  0
M  END
> <Source_Id>
C10752

> <Synonyms>
Aphylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aphylline

> <Canonical_Smiles>
O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]4CCCCN14

> <MMDid>
7742

> <Molecular_Formula>
C15H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.188863

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    9.3458  -11.8958    0.0000 C   0  0
    9.3458  -12.7208    0.0000 C   0  0
    8.6296  -13.1333    0.0000 C   0  0
    8.6296  -11.4833    0.0000 C   0  0
    7.9176  -11.8958    0.0000 C   0  0
    7.9212  -12.7208    0.0000 N   0  0
    7.2085  -13.1364    0.0000 C   0  0
    6.4922  -12.7269    0.0000 C   0  0  1  0  0  0
    6.4887  -11.9019    0.0000 C   0  0
    7.2014  -11.4864    0.0000 C   0  0  1  0  0  0
    6.4917  -11.0667    0.0000 C   0  0
    5.7750  -11.4708    0.0000 N   0  0
    5.7833  -12.3083    0.0000 C   0  0
    8.6375  -13.9583    0.0000 O   0  0
    0.7792  -11.9000    0.0000 C   0  0
    0.7792  -12.7250    0.0000 C   0  0
    1.4954  -13.1375    0.0000 C   0  0
    1.4954  -11.4875    0.0000 C   0  0
    2.2074  -11.9000    0.0000 C   0  0
    2.2038  -12.7250    0.0000 N   0  0
    2.9165  -13.1405    0.0000 C   0  0
    3.6328  -12.7311    0.0000 C   0  0  1  0  0  0
    3.6363  -11.9061    0.0000 C   0  0
    2.9236  -11.4906    0.0000 C   0  0  1  0  0  0
    3.6333  -11.0708    0.0000 C   0  0
    4.3500  -11.4750    0.0000 N   0  0
    4.3417  -12.3125    0.0000 C   0  0
    1.4875  -13.9625    0.0000 O   0  0
    5.0625  -11.0625    0.0000 C   0  0
    5.0583  -10.2375    0.0000 O   0  0
  3 14  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
 15 16  2  0
 16 17  1  0
 17 20  1  0
 19 18  2  0
 18 15  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 24 23  1  6
 24 19  1  0
  8 13  1  0
 24 25  1  0
 22 27  1  0
 25 26  1  0
 11 12  1  0
  1  2  2  0
 26 27  1  0
  2  3  1  0
 17 28  2  0
 12 13  1  0
 26 29  1  0
 29 12  1  0
  3  6  1  0
 29 30  2  0
M  END
> <Source_Id>
C10753

> <Synonyms>
Argentine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Argentine

> <Canonical_Smiles>
O=C(N1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5

> <MMDid>
7743

> <Molecular_Formula>
C23H26N4O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.200491

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    2.5500  -11.4667    0.0000 C   0  0
    2.5500  -12.2917    0.0000 C   0  0
    3.2662  -12.7042    0.0000 C   0  0  3  0  0  0
    3.2662  -11.0542    0.0000 C   0  0
    3.9782  -11.4667    0.0000 C   0  0
    3.9747  -12.2917    0.0000 N   0  0
    4.6874  -12.7072    0.0000 C   0  0
    5.4036  -12.2978    0.0000 C   0  0  2  0  0  0
    5.4071  -11.4728    0.0000 C   0  0
    4.6944  -11.0572    0.0000 C   0  0  2  0  0  0
    5.4042  -10.6375    0.0000 C   0  0
    3.2583  -13.5292    0.0000 O   0  0
    6.1208  -11.0417    0.0000 N   0  0
    6.1125  -11.8792    0.0000 C   0  0  1  0  0  0
    6.8336  -12.3051    0.0000 C   0  0
    7.5631  -11.8936    0.0000 C   0  0
    7.5714  -11.0561    0.0000 C   0  0
    6.8503  -10.6301    0.0000 C   0  0
    4.6792  -13.5292    0.0000 O   0  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 14  1  0
 11 13  1  0
  1  2  1  0
  3 12  1  4
  2  3  1  0
  3  6  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  7  8  1  0
  7 19  2  0
  8  9  1  1
M  END
> <Source_Id>
C10754

> <Synonyms>
Argyrolobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Argyrolobine

> <Canonical_Smiles>
OC1CCC=C2[C@@H]3C[C@H]([C@@H]4CCCCN4C3)C(=O)N12

> <MMDid>
7744

> <Molecular_Formula>
C15H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.168128

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   -0.9875   -3.3500    0.0000 C   0  0
   -0.9875   -4.1750    0.0000 C   0  0
   -0.2713   -4.5875    0.0000 C   0  0
   -0.2713   -2.9375    0.0000 C   0  0
    0.4407   -3.3500    0.0000 C   0  0
    0.4372   -4.1750    0.0000 N   0  0
    1.1499   -4.5905    0.0000 C   0  0
    1.8661   -4.1811    0.0000 C   0  0  1  0  0  0
    1.8696   -3.3561    0.0000 C   0  0
    1.1569   -2.9406    0.0000 C   0  0  1  0  0  0
    1.8667   -2.5208    0.0000 C   0  0
    2.5833   -2.9250    0.0000 N   0  0
    2.5750   -3.7625    0.0000 C   0  0  2  0  0  0
    3.2961   -4.1885    0.0000 C   0  0
    4.0256   -3.7769    0.0000 C   0  0  2  0  0  0
    4.0339   -2.9394    0.0000 C   0  0
    3.3128   -2.5135    0.0000 C   0  0
   -0.2792   -5.4125    0.0000 O   0  0
    4.7375   -4.1875    0.0000 O   0  0
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  6  7  1  0
  7  8  1  0
  3 18  2  0
  8  9  1  6
 15 19  1  6
M  END
> <Source_Id>
C10755

> <Synonyms>
Baptifoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baptifoline

> <Canonical_Smiles>
O[C@H]1CCN2C[C@@H]3C[C@H](CN4C(=O)C=CC=C34)[C@H]2C1

> <MMDid>
7745

> <Molecular_Formula>
C15H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.152478

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    2.0208  -12.5125    0.0000 C   0  0
    2.0208  -13.3417    0.0000 C   0  0
    2.7454  -13.7583    0.0000 C   0  0
    3.4615  -13.3417    0.0000 N   0  0
    3.4615  -12.5125    0.0000 C   0  0
    2.7454  -12.1000    0.0000 C   0  0
    4.1793  -12.1015    0.0000 C   0  0
    4.8934  -12.5145    0.0000 C   0  0
    4.8946  -10.8562    0.0000 C   0  0  3  0  0  0
    4.1799  -11.2723    0.0000 C   0  0
    5.6171  -11.2734    0.0000 C   0  0
    5.6121  -12.0997    0.0000 N   0  0
    6.3258  -12.5152    0.0000 C   0  0
    7.0445  -12.1084    0.0000 C   0  0
    7.0495  -11.2821    0.0000 C   0  0  3  0  0  0
    6.3358  -10.8625    0.0000 C   0  0
    2.7375  -14.5750    0.0000 O   0  0
    4.8875  -10.0375    0.0000 C   0  0
    5.5958   -9.6250    0.0000 O   0  0
    7.7500  -10.8667    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  3  4  1  0
  3 17  2  0
  7  8  1  0
  8 12  1  0
 11  9  1  0
  9 18  1  4
  9 10  1  0
 18 19  1  0
 10  7  1  0
  5  7  1  0
 15 20  1  4
M  END
> <Source_Id>
C10756

> <Synonyms>
Cadiamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cadiamine

> <Canonical_Smiles>
OCC1CC(CN2CCC(O)CC12)C3CCCC(=O)N3

> <MMDid>
7746

> <Molecular_Formula>
C15H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.194343

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
    9.0474  -11.5286    0.0000 C   0  0
    9.3042  -12.3127    0.0000 C   0  0
    8.6349  -12.7995    0.0000 N   0  0
    7.9657  -12.3127    0.0000 C   0  0
    8.2224  -11.5286    0.0000 C   0  0
    0.8167  -11.4792    0.0000 C   0  0
    0.8167  -12.3042    0.0000 C   0  0
    1.5329  -12.7167    0.0000 C   0  0
    1.5329  -11.0667    0.0000 C   0  0
    2.2449  -11.4792    0.0000 C   0  0  1  0  0  0
    2.2413  -12.3042    0.0000 N   0  0
    2.9540  -12.7197    0.0000 C   0  0
    3.6703  -12.3103    0.0000 C   0  0  2  0  0  0
    3.6738  -11.4853    0.0000 C   0  0
    2.9611  -11.0697    0.0000 C   0  0  2  0  0  0
    3.6708  -10.6500    0.0000 C   0  0
    4.3875  -11.0542    0.0000 N   0  0
    4.3792  -11.8917    0.0000 C   0  0  1  0  0  0
    5.1003  -12.3176    0.0000 C   0  0
    5.8298  -11.9061    0.0000 C   0  0  2  0  0  0
    5.8381  -11.0686    0.0000 C   0  0
    5.1170  -10.6426    0.0000 C   0  0
    1.5250  -13.5417    0.0000 O   0  0
    6.5417  -12.3167    0.0000 O   0  0
    7.2542  -11.9042    0.0000 C   0  0
    7.2500  -11.0792    0.0000 O   0  0
 12 13  1  0
 13 14  1  1
 15 14  1  1
 15 10  1  0
  6  7  1  0
 15 16  1  0
 13 18  1  0
 16 17  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  6
  9  6  1  0
  4  5  2  0
  5  1  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  1  2  2  0
  8 23  2  0
  2  3  1  0
 20 24  1  6
  3  4  1  0
 10 11  1  0
 24 25  1  0
 25  4  1  0
 11 12  1  0
 25 26  2  0
M  END
> <Source_Id>
C10757

> <Synonyms>
Calpurnine
 Hoe 933

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calpurnine

> <Canonical_Smiles>
O=C(O[C@H]1CCN2C[C@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1)c5ccc[nH]5

> <MMDid>
7747

> <Molecular_Formula>
C20H27N3O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.205242

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
    2.6417  -11.4625    0.0000 C   0  0
    2.6417  -12.2875    0.0000 C   0  0
    3.3579  -12.7000    0.0000 C   0  0
    3.3579  -11.0500    0.0000 C   0  0
    4.0699  -11.4625    0.0000 C   0  0
    4.0663  -12.2875    0.0000 N   0  0
    4.7790  -12.7030    0.0000 C   0  0
    5.4953  -12.2936    0.0000 C   0  0  2  0  0  0
    5.4988  -11.4686    0.0000 C   0  0
    4.7861  -11.0531    0.0000 C   0  0  2  0  0  0
    5.4958  -10.6333    0.0000 C   0  0
    3.3500  -13.5250    0.0000 O   0  0
    6.2095  -11.0433    0.0000 N   0  0
    6.2042  -11.8750    0.0000 C   0  0  2  0  0  0
    6.9936  -12.1371    0.0000 C   0  0
    7.4867  -11.4673    0.0000 C   0  0
    7.0022  -10.7913    0.0000 C   0  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 14  1  0
 11 13  1  0
  1  2  2  0
  3 12  2  0
  2  3  1  0
  3  6  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 13  1  0
  6  7  1  0
M  END
> <Source_Id>
C10758

> <Synonyms>
Camoensine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Camoensine

> <Canonical_Smiles>
O=C1C=CC=C2[C@@H]3C[C@@H](CN12)[C@H]4CCCN4C3

> <MMDid>
7748

> <Molecular_Formula>
C14H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.141913

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    6.7498   -5.1552    0.0000 C   0  0
    7.4665   -4.7427    0.0000 C   0  0
    8.1831   -5.1510    0.0000 C   0  0
    8.8998   -4.7385    0.0000 C   0  0
    9.6123   -5.1468    0.0000 C   0  0
   10.3290   -4.7343    0.0000 C   0  0
   11.0456   -5.1427    0.0000 C   0  0
   11.7623   -4.7302    0.0000 C   0  0
   12.4790   -5.1385    0.0000 C   0  0
   13.1956   -4.7260    0.0000 C   0  0
   13.9123   -5.1343    0.0000 C   0  0
   14.6248   -4.7218    0.0000 C   0  0
   15.3415   -5.1302    0.0000 C   0  0
   16.0581   -4.7177    0.0000 C   0  0
    3.8996   -6.0343    0.0000 C   0  0
    4.6248   -6.4361    0.0000 C   0  0
    5.3347   -6.0060    0.0000 C   0  0
    5.3210   -5.1797    0.0000 C   0  0
    4.5958   -4.7778    0.0000 C   0  0
    3.8843   -5.2022    0.0000 C   0  0
    4.5808   -3.9538    0.0000 C   0  0
    5.2926   -3.5288    0.0000 O   0  0
    3.1594   -4.7994    0.0000 O   0  0
    3.8560   -3.5510    0.0000 O   0  0
    6.0283   -4.7550    0.0000 C   0  0
 13 14  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1  2  1  0
 20 15  1  0
 19 21  1  0
 15 16  2  0
 21 22  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 21 24  2  0
 12 13  1  0
 18 25  1  0
 25  1  1  0
M  END
> <Source_Id>
C10759

> <Synonyms>
Anacardic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anacardic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O

> <MMDid>
7749

> <Molecular_Formula>
C22H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.266445

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    2.6708  -11.4875    0.0000 C   0  0
    2.6708  -12.3125    0.0000 C   0  0
    3.3870  -12.7250    0.0000 C   0  0
    3.3870  -11.0750    0.0000 C   0  0
    4.0990  -11.4875    0.0000 C   0  0
    4.0955  -12.3125    0.0000 N   0  0
    4.8082  -12.7280    0.0000 C   0  0
    5.5244  -12.3186    0.0000 C   0  0  1  0  0  0
    5.5280  -11.4936    0.0000 C   0  0
    4.8153  -11.0781    0.0000 C   0  0  1  0  0  0
    5.5250  -10.6583    0.0000 C   0  0
    6.2417  -11.0625    0.0000 N   0  0
    6.2333  -11.9000    0.0000 C   0  0
    3.3792  -13.5500    0.0000 O   0  0
    6.9542  -10.6458    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
 12 13  1  0
  3  6  1  0
  3 14  2  0
  5  4  2  0
 12 15  1  0
M  END
> <Source_Id>
C10760

> <Synonyms>
Caulophylline
 N-Methylcytisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caulophylline

> <Canonical_Smiles>
CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2

> <MMDid>
7750

> <Molecular_Formula>
C12H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.126263

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    4.8233  -12.8675    0.0000 C   0  0
    5.5503  -12.4656    0.0000 C   0  0
    5.5665  -11.6351    0.0000 C   0  0
    4.8577  -11.2101    0.0000 C   0  0
    4.1307  -11.6078    0.0000 C   0  0
    4.1125  -12.4346    0.0000 C   0  0
    4.8741  -10.3811    0.0000 C   0  0
    4.1638   -9.9503    0.0000 O   0  0
    4.8058  -13.6964    0.0000 O   0  0
    5.5156  -14.1240    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  2  2  0
  7  8  2  0
  2  3  1  0
  1  9  1  0
  3  4  2  0
  9 10  1  0
M  END
> <Source_Id>
C10761

> <Synonyms>
p-Anisaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Anisaldehyde

> <Canonical_Smiles>
COc1ccc(C=O)cc1

> <MMDid>
7751

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
    6.9625  -11.8958    0.0000 C   0  0
    6.9583  -12.7208    0.0000 C   0  0
    7.6707  -13.1369    0.0000 C   0  0
    8.3873  -12.7280    0.0000 C   0  0
    8.3914  -11.9030    0.0000 C   0  0
    7.6791  -11.4869    0.0000 C   0  0
   -0.1833  -11.0625    0.0000 C   0  0
   -0.1833  -11.8875    0.0000 C   0  0
    0.5329  -12.3000    0.0000 C   0  0
    0.5329  -10.6500    0.0000 C   0  0
    1.2449  -11.0625    0.0000 C   0  0  1  0  0  0
    1.2413  -11.8875    0.0000 N   0  0
    1.9540  -12.3030    0.0000 C   0  0
    2.6703  -11.8936    0.0000 C   0  0  2  0  0  0
    2.6738  -11.0686    0.0000 C   0  0
    1.9611  -10.6531    0.0000 C   0  0  2  0  0  0
    2.6708  -10.2333    0.0000 C   0  0
    3.3875  -10.6375    0.0000 N   0  0
    3.3792  -11.4750    0.0000 C   0  0  1  0  0  0
    4.1003  -11.9010    0.0000 C   0  0
    4.8298  -11.4894    0.0000 C   0  0  2  0  0  0
    4.8381  -10.6519    0.0000 C   0  0
    4.1170  -10.2260    0.0000 C   0  0
    0.5250  -13.1250    0.0000 O   0  0
    5.5417  -11.9000    0.0000 O   0  0
    6.2542  -11.4875    0.0000 C   0  0
    6.2500  -10.6625    0.0000 O   0  0
    7.6625  -13.9583    0.0000 O   0  0
    9.1000  -11.4833    0.0000 O   0  0
    9.0958  -13.1375    0.0000 O   0  0
    9.8083  -12.7292    0.0000 C   0  0
 16 11  1  0
  3  4  1  0
 16 17  1  0
 14 19  1  0
 17 18  1  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 11 10  1  6
 10  7  1  0
  4  5  2  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  5  6  1  0
  6  1  2  0
  9 24  2  0
 21 25  1  6
  1  2  1  0
  2  3  2  0
 25 26  1  0
 26  1  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
  3 28  1  0
 13 14  1  0
  5 29  1  0
 14 15  1  1
  4 30  1  0
 16 15  1  1
 30 31  1  0
M  END
> <Source_Id>
C10762

> <Synonyms>
Cinegalline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinegalline

> <Canonical_Smiles>
COc1c(O)cc(cc1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@@H](CN5[C@@H]4CCCC5=O)[C@@H]3C2

> <MMDid>
7752

> <Molecular_Formula>
C23H30N2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.210388

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
    3.1083  -11.4625    0.0000 C   0  0
    3.1083  -12.2875    0.0000 C   0  0
    3.8245  -12.7000    0.0000 C   0  0
    3.8245  -11.0500    0.0000 C   0  0
    4.5365  -11.4625    0.0000 C   0  0
    4.5330  -12.2875    0.0000 N   0  0
    5.2457  -12.7030    0.0000 C   0  0
    5.9619  -12.2936    0.0000 C   0  0  1  0  0  0
    5.9655  -11.4686    0.0000 C   0  0
    5.2528  -11.0531    0.0000 C   0  0  1  0  0  0
    5.9625  -10.6333    0.0000 C   0  0
    6.6792  -11.0375    0.0000 N   0  0
    6.6708  -11.8750    0.0000 C   0  0
    3.8167  -13.5250    0.0000 O   0  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
 12 13  1  0
  3  6  1  0
  3 14  2  0
M  END
> <Source_Id>
C10763

> <Synonyms>
Cytisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cytisine

> <Canonical_Smiles>
O=C1C=CC=C2[C@@H]3CNC[C@H](C3)CN12

> <MMDid>
7753

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    2.5500  -11.4667    0.0000 C   0  0
    2.5500  -12.2917    0.0000 C   0  0
    3.2662  -12.7042    0.0000 C   0  0
    3.2662  -11.0542    0.0000 C   0  0
    3.9782  -11.4667    0.0000 C   0  0
    3.9747  -12.2917    0.0000 N   0  0
    4.6874  -12.7072    0.0000 C   0  0
    5.4036  -12.2978    0.0000 C   0  0  2  0  0  0
    5.4071  -11.4728    0.0000 C   0  0
    4.6944  -11.0572    0.0000 C   0  0  2  0  0  0
    5.4042  -10.6375    0.0000 C   0  0
    3.2583  -13.5292    0.0000 O   0  0
    6.1208  -11.0417    0.0000 N   0  0
    6.1125  -11.8792    0.0000 C   0  0  1  0  0  0
    6.8336  -12.3051    0.0000 C   0  0
    7.5631  -11.8936    0.0000 C   0  0
    7.5714  -11.0561    0.0000 C   0  0
    6.8503  -10.6301    0.0000 C   0  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 14  1  0
 11 13  1  0
  1  2  1  0
  3 12  2  0
  2  3  1  0
  3  6  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  7  8  1  0
M  END
> <Source_Id>
C10764

> <Synonyms>
5,6-Dehydrolupanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-Dehydrolupanine

> <Canonical_Smiles>
O=C1CCC=C2[C@@H]3C[C@@H](CN12)[C@@H]4CCCCN4C3

> <MMDid>
7754

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    4.3441  -12.2469    0.0000 C   0  0
    5.0655  -12.6587    0.0000 C   0  0
    5.7822  -12.2357    0.0000 C   0  0
    5.7754  -11.4087    0.0000 C   0  0
    5.0540  -11.0010    0.0000 C   0  0
    4.3393  -11.4162    0.0000 C   0  0
    6.5041  -12.6466    0.0000 O   0  0
    6.5107  -13.4758    0.0000 C   0  0
    5.0715  -13.4878    0.0000 O   0  0
    4.3559  -13.9055    0.0000 C   0  0
    3.6280  -12.6680    0.0000 O   0  0
    3.6332  -13.4971    0.0000 C   0  0
    5.0490  -10.1719    0.0000 O   0  0
  3  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  2  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  1 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
M  END
> <Source_Id>
C10765

> <Synonyms>
Antiarol
 3,4,5-Trimethoxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antiarol

> <Canonical_Smiles>
COc1cc(O)cc(OC)c1OC

> <MMDid>
7755

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    2.9083  -11.6833    0.0000 C   0  0
    2.9083  -12.5125    0.0000 C   0  0
    3.6287  -12.9292    0.0000 C   0  0
    4.3449  -12.5125    0.0000 C   0  0
    4.3449  -11.6833    0.0000 C   0  0
    3.6287  -11.2708    0.0000 C   0  0
    2.1941  -11.2705    0.0000 O   0  0
    2.1941  -12.9295    0.0000 C   0  0
    3.6297  -13.7583    0.0000 O   0  0
    5.0638  -12.9286    0.0000 C   0  0
    5.0644  -13.7578    0.0000 O   0  0
    5.0638  -11.2714    0.0000 C   0  0  3  0  0  0
    5.7821  -11.6844    0.0000 C   0  0
    6.5011  -11.2724    0.0000 C   0  0  3  0  0  0
    7.2194  -11.6855    0.0000 C   0  0
    7.9342  -11.2735    0.0000 C   0  0
    5.7815  -12.5136    0.0000 O   0  0
    5.0644  -10.4422    0.0000 C   0  0
    6.5017  -10.4433    0.0000 C   0  0
  3  4  2  0
  4 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  2  0
  5 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  2  8  1  0
 13 17  2  0
  2  3  1  0
 12 18  1  4
  3  9  1  0
 14 19  1  4
M  END
> <Source_Id>
C10766

> <Synonyms>
Ascosalitoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ascosalitoxin

> <Canonical_Smiles>
CCC(C)C(=O)C(C)c1cc(O)c(C)c(O)c1C=O

> <MMDid>
7756

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 30 35  0  0  0  0            999 V2000
    4.1042  -10.3833    0.0000 C   0  0
    4.1042  -11.2083    0.0000 C   0  0
    4.8204  -11.6208    0.0000 C   0  0
    4.8204   -9.9708    0.0000 C   0  0
    5.5324  -10.3833    0.0000 C   0  0
    5.5288  -11.2083    0.0000 N   0  0
    6.2415  -11.6239    0.0000 C   0  0
    6.9578  -11.2144    0.0000 C   0  0  1  0  0  0
    6.9613  -10.3894    0.0000 C   0  0
    6.2486   -9.9739    0.0000 C   0  0  1  0  0  0
    6.9583   -9.5542    0.0000 C   0  0
    7.6750   -9.9583    0.0000 N   0  0
    7.6667  -10.7958    0.0000 C   0  0
    4.8125  -12.4458    0.0000 O   0  0
    8.3875   -9.5417    0.0000 C   0  0
    2.6907  -13.6917    0.0000 C   0  0
    4.1161  -12.8606    0.0000 C   0  0  2  0  0  0
    4.1196  -13.6856    0.0000 C   0  0
    3.4069  -14.1011    0.0000 C   0  0  2  0  0  0
    4.1167  -14.5208    0.0000 C   0  0
    4.8333  -14.1167    0.0000 N   0  0
    4.8250  -13.2792    0.0000 C   0  0
    5.5458  -14.5333    0.0000 C   0  0
    2.6893  -12.8703    0.0000 N   0  0
    3.3999  -12.4511    0.0000 C   0  0
    3.3921  -11.6262    0.0000 C   0  0
    2.6738  -11.2204    0.0000 C   0  0
    1.9632  -11.6396    0.0000 C   0  0
    1.9710  -12.4646    0.0000 C   0  0
    1.2542  -12.8708    0.0000 O   0  0
  3 14  2  0
  5  4  2  0
 12 15  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 16 24  1  0
 25 17  1  0
 17 18  1  6
 19 18  1  6
 19 16  1  0
  8  9  1  6
 19 20  1  0
 17 22  1  0
 20 21  1  0
 10  9  1  6
 10  5  1  0
 21 22  1  0
 21 23  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
 12 13  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  3  6  1  0
 29 30  2  0
 26  2  1  0
M  END
> <Source_Id>
C10767

> <Synonyms>
Dimethamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethamine

> <Canonical_Smiles>
CN1C[C@@H]2C[C@@H](C1)C3=CC=C(C(=O)N3C2)C4=C5[C@@H]6C[C@H](CN(C)C6)CN5C(=O)CC4

> <MMDid>
7757

> <Molecular_Formula>
C24H32N4O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.252526

$$$$

  SciTegic01210910582D

 24 29  0  0  0  0            999 V2000
    2.7000   -9.9708    0.0000 C   0  0
    2.7000  -10.8000    0.0000 C   0  0
    3.4204  -11.2125    0.0000 C   0  0
    3.4204   -9.5542    0.0000 C   0  0
    4.1365   -9.9708    0.0000 C   0  0  1  0  0  0
    4.1330  -10.8000    0.0000 N   0  0
    4.8499  -11.2155    0.0000 C   0  0
    5.5696   -9.9769    0.0000 C   0  0
    4.8569   -9.5572    0.0000 C   0  0  1  0  0  0
    5.5667   -9.1375    0.0000 C   0  0
    6.2875   -9.5417    0.0000 C   0  0  2  0  0  0
    7.7381  -10.3978    0.0000 C   0  0
    7.7464   -9.5561    0.0000 C   0  0
    7.0211   -9.1301    0.0000 C   0  0
    6.2792  -10.3833    0.0000 C   0  0  2  0  0  0
    5.5659  -10.8016    0.0000 C   0  0  1  0  0  0
    7.0006  -11.6198    0.0000 C   0  0
    6.9965  -10.7945    0.0000 N   0  0
    6.2874  -12.0339    0.0000 N   0  0
    5.5737  -11.6248    0.0000 C   0  0  2  0  0  0
    4.8646  -12.0347    0.0000 C   0  0
    4.8651  -12.8579    0.0000 C   0  0
    5.5746  -13.2712    0.0000 C   0  0
    6.2878  -12.8571    0.0000 C   0  0
 11 15  1  0
 18 12  1  0
 12 13  1  0
 13 14  1  0
 11 14  1  6
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7 16  1  0
 16  8  1  6
 15 16  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 15 18  1  1
  9  8  1  6
  9  5  1  0
  4  1  1  0
  9 10  1  0
 10 11  1  0
  1  2  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
  3  6  1  0
M  END
> <Source_Id>
C10768

> <Synonyms>
Jamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jamine

> <Canonical_Smiles>
C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN(CN6CCCC[C@H]36)[C@@H]45)[C@H]2C1

> <MMDid>
7758

> <Molecular_Formula>
C21H35N3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.283097

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    5.7792  -11.3542    0.0000 N   0  0
    6.4958  -11.7708    0.0000 C   0  0
    7.2135  -11.3559    0.0000 C   0  0
    7.2145  -10.5284    0.0000 C   0  0
    6.4978  -10.1159    0.0000 C   0  0
    5.7802  -10.5267    0.0000 C   0  0
    2.9083  -13.0083    0.0000 C   0  0
    2.9083  -13.8375    0.0000 C   0  0
    3.6287  -14.2542    0.0000 C   0  0
    3.6287  -12.5958    0.0000 C   0  0
    4.3449  -13.0083    0.0000 C   0  0  1  0  0  0
    4.3413  -13.8375    0.0000 N   0  0
    5.0582  -14.2572    0.0000 C   0  0
    5.7786  -13.8436    0.0000 C   0  0
    5.7821  -13.0144    0.0000 C   0  0
    5.0653  -12.5989    0.0000 C   0  0  2  0  0  0
    5.0625  -11.7708    0.0000 C   0  0
    6.4917  -12.6000    0.0000 O   0  0
    5.0583  -10.1125    0.0000 O   0  0
 11 10  1  6
 10  7  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  3  4  1  0
 16 17  1  1
 17  1  1  0
  7  8  1  0
  8  9  1  0
  2 18  2  0
  9 12  1  0
  6 19  2  0
M  END
> <Source_Id>
C10769

> <Synonyms>
Lamprolobine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lamprolobine

> <Canonical_Smiles>
O=C1CCCC(=O)N1C[C@H]2CCCN3CCCC[C@H]23

> <MMDid>
7759

> <Molecular_Formula>
C15H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.183778

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    8.3345  -10.5139    0.0000 C   0  0
    8.3345  -11.9158    0.0000 C   0  0
    9.5525  -12.6204    0.0000 C   0  0
   10.7564  -11.9158    0.0000 C   0  0
   10.7564  -10.5139    0.0000 C   0  0
    9.5525   -9.8164    0.0000 C   0  0
   11.9722  -12.6196    0.0000 C   0  0
   13.1817  -11.9089    0.0000 C   0  0
   14.3935  -12.6133    0.0000 C   0  0
   15.6054  -11.9089    0.0000 C   0  0
   16.8171  -12.6133    0.0000 C   0  0
   18.0290  -11.9089    0.0000 C   0  0
   19.2338  -12.6133    0.0000 C   0  0
   20.4456  -11.9089    0.0000 C   0  0
   20.4385  -10.5068    0.0000 C   0  0
   19.2199   -9.8154    0.0000 C   0  0
   18.0150  -10.5068    0.0000 C   0  0
   16.8031   -9.8093    0.0000 C   0  0
   15.5912  -10.5068    0.0000 C   0  0
   14.3795   -9.8093    0.0000 C   0  0
   13.1676  -10.5068    0.0000 C   0  0
    9.5543   -8.4143    0.0000 O   0  0
    7.1427  -12.6031    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
  6 22  1  0
  2 23  1  0
M  END
> <Source_Id>
C10770

> <Synonyms>
Bilobol
 5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bilobol

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1

> <MMDid>
7760

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    4.5583   -2.6083    0.0000 C   0  0
    4.5583   -3.4375    0.0000 C   0  0
    3.8380   -3.8500    0.0000 C   0  0
    3.8380   -2.1958    0.0000 C   0  0
    3.1260   -2.6083    0.0000 C   0  0  2  0  0  0
    3.1295   -3.4375    0.0000 N   0  0
    2.4168   -3.8530    0.0000 C   0  0
    1.6922   -3.4436    0.0000 C   0  0  1  0  0  0
    1.6887   -2.6144    0.0000 C   0  0
    2.4097   -2.1989    0.0000 C   0  0
    0.9837   -3.8582    0.0000 C   0  0  2  0  0  0
    0.9872   -4.6874    0.0000 N   0  0
    0.2745   -5.1071    0.0000 C   0  0
   -0.4459   -4.6935    0.0000 C   0  0
   -0.4494   -3.8643    0.0000 C   0  0
    0.2675   -3.4488    0.0000 C   0  0
    1.7042   -5.0958    0.0000 C   0  0
    2.4250   -4.6750    0.0000 O   0  0
  5 10  1  6
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  6
  8 11  1  0
  5  6  1  0
 12 17  1  0
  6  7  1  0
 17 18  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C10771

> <Synonyms>
Leontiformine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leontiformine

> <Canonical_Smiles>
O=CN1CCCC[C@@H]1[C@@H]2CC[C@@H]3CCCCN3C2

> <MMDid>
7761

> <Molecular_Formula>
C15H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.204513

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    0.0417   -4.4083    0.0000 C   0  0
    0.0417   -5.2333    0.0000 C   0  0
    0.7579   -5.6458    0.0000 C   0  0
    0.7579   -3.9958    0.0000 C   0  0
    1.4699   -4.4083    0.0000 C   0  0  1  0  0  0
    1.4663   -5.2333    0.0000 N   0  0
    2.1790   -5.6489    0.0000 C   0  0
    2.8953   -5.2394    0.0000 C   0  0  2  0  0  0
    2.8988   -4.4144    0.0000 C   0  0
    2.1861   -3.9989    0.0000 C   0  0  2  0  0  0
    2.8958   -3.5792    0.0000 C   0  0
    0.7500   -6.4708    0.0000 O   0  0
    3.6125   -3.9833    0.0000 N   0  0
    3.6042   -4.8208    0.0000 C   0  0  1  0  0  0
    4.3253   -5.2468    0.0000 C   0  0
    5.0548   -4.8353    0.0000 C   0  0
    5.0631   -3.9978    0.0000 C   0  0
    4.3420   -3.5718    0.0000 C   0  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 14  1  0
 11 13  1  0
  1  2  1  0
  2  3  1  0
  3 12  2  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8  9  1  1
M  END
> <Source_Id>
C10772

> <Synonyms>
Lupanine
 (+)-Lupanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lupanine

> <Canonical_Smiles>
O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]4CCCCN4C3

> <MMDid>
7762

> <Molecular_Formula>
C15H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.188863

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    3.4500  -12.3917    0.0000 C   0  0
    3.4500  -13.2208    0.0000 C   0  0
    4.1704  -13.6375    0.0000 C   0  0
    4.1704  -11.9792    0.0000 C   0  0
    4.8865  -12.3917    0.0000 C   0  0  1  0  0  0
    4.8830  -13.2208    0.0000 N   0  0
    5.5999  -13.6405    0.0000 C   0  0
    6.3203  -13.2269    0.0000 C   0  0
    6.3238  -12.3978    0.0000 C   0  0
    5.6069  -11.9822    0.0000 C   0  0  1  0  0  0
    5.6000  -11.1500    0.0000 C   0  0
    6.3167  -10.7292    0.0000 O   0  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1  2  1  0
 10 11  1  6
  2  3  1  0
 11 12  1  0
M  END
> <Source_Id>
C10773

> <Synonyms>
Lupinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lupinine

> <Canonical_Smiles>
OC[C@@H]1CCCN2CCCC[C@H]12

> <MMDid>
7763

> <Molecular_Formula>
C10H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.146664

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
    3.6250  -13.0042    0.0000 C   0  0
    3.6250  -13.8333    0.0000 C   0  0
    4.3454  -14.2500    0.0000 C   0  0
    5.0580  -13.8333    0.0000 N   0  0
    5.7749  -14.2530    0.0000 C   0  0
    6.4953  -13.8394    0.0000 C   0  0
    6.4988  -13.0103    0.0000 C   0  0
    4.3454  -12.5917    0.0000 C   0  0  2  0  0  0
    5.0598  -13.0072    0.0000 C   0  0  1  0  0  0
    5.7789  -12.5999    0.0000 C   0  0  1  0  0  0
    4.3501  -11.7646    0.0000 C   0  0
    5.0692  -11.3532    0.0000 N   0  0
    5.7816  -11.7720    0.0000 C   0  0  2  0  0  0
    6.4990  -11.3620    0.0000 C   0  0
    6.5040  -10.5372    0.0000 C   0  0
    5.7917  -10.1224    0.0000 C   0  0
    5.0743  -10.5283    0.0000 C   0  0
    4.3500  -10.1125    0.0000 O   0  0
  9 10  1  0
 10 13  1  0
 12 11  1  0
  8 11  1  1
  3  4  1  0
  9  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  7  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  8  1  1  0
 17 18  2  0
  1  2  1  0
  2  3  1  0
  8  9  1  0
M  END
> <Source_Id>
C10774

> <Synonyms>
Matrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Matrine

> <Canonical_Smiles>
O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34

> <MMDid>
7764

> <Molecular_Formula>
C15H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.188863

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    2.9208  -11.8917    0.0000 C   0  0
    2.9208  -12.7167    0.0000 C   0  0
    3.6370  -13.1292    0.0000 C   0  0
    3.6370  -11.4792    0.0000 C   0  0
    4.3490  -11.8917    0.0000 C   0  0  1  0  0  0
    4.3455  -12.7167    0.0000 N   0  0
    5.0582  -13.1322    0.0000 C   0  0
    5.7744  -12.7228    0.0000 C   0  0  2  0  0  0
    5.7780  -11.8978    0.0000 C   0  0
    5.0653  -11.4822    0.0000 C   0  0  2  0  0  0
    5.7750  -11.0625    0.0000 C   0  0
    2.2042  -11.4792    0.0000 O   0  0
    6.4917  -11.4667    0.0000 N   0  0
    6.4833  -12.3042    0.0000 C   0  0  1  0  0  0
    7.2045  -12.7301    0.0000 C   0  0
    7.9339  -12.3186    0.0000 C   0  0
    7.9423  -11.4811    0.0000 C   0  0
    7.2211  -11.0551    0.0000 C   0  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 14  1  0
 11 13  1  0
  1  2  1  0
  2  3  2  0
  1 12  2  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8  9  1  1
M  END
> <Source_Id>
C10775

> <Synonyms>
Multiflorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Multiflorine

> <Canonical_Smiles>
O=C1C[C@@H]2[C@@H]3C[C@@H](CN2C=C1)[C@@H]4CCCCN4C3

> <MMDid>
7765

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
    3.0875  -11.4792    0.0000 C   0  0  2  0  0  0
    3.0875  -12.3042    0.0000 C   0  0
    3.8037  -12.7167    0.0000 C   0  0
    3.8037  -11.0667    0.0000 C   0  0
    4.5157  -11.4792    0.0000 C   0  0  1  0  0  0
    4.5122  -12.3042    0.0000 N   0  0
    5.2249  -12.7197    0.0000 C   0  0
    5.9411  -12.3103    0.0000 C   0  0  2  0  0  0
    5.9446  -11.4853    0.0000 C   0  0
    5.2319  -11.0697    0.0000 C   0  0  2  0  0  0
    5.9417  -10.6500    0.0000 C   0  0
    3.7958  -13.5417    0.0000 O   0  0
    6.6583  -11.0542    0.0000 N   0  0
    6.6500  -11.8917    0.0000 C   0  0  1  0  0  0
    7.3711  -12.3176    0.0000 C   0  0
    8.1006  -11.9061    0.0000 C   0  0
    8.1089  -11.0686    0.0000 C   0  0
    7.3878  -10.6426    0.0000 C   0  0
    2.3708  -11.0667    0.0000 O   0  0
 10  5  1  0
 10 11  1  0
  8 14  1  0
 11 13  1  0
  1  2  1  0
  3 12  2  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  7  8  1  0
  8  9  1  1
  1 19  1  1
 10  9  1  1
M  END
> <Source_Id>
C10776

> <Synonyms>
Nuttalline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nuttalline

> <Canonical_Smiles>
O[C@H]1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4CCCCN4C3

> <MMDid>
7766

> <Molecular_Formula>
C15H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.183778

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
    2.5500  -11.1583    0.0000 C   0  0
    2.5500  -11.9833    0.0000 C   0  0
    3.2662  -12.3958    0.0000 C   0  0
    3.2662  -10.7458    0.0000 C   0  0
    3.9782  -11.1583    0.0000 C   0  0  1  0  0  0
    3.9747  -11.9833    0.0000 N   0  0
    4.6874  -12.3989    0.0000 C   0  0
    5.4036  -11.9894    0.0000 C   0  0  1  0  0  0
    5.4071  -11.1644    0.0000 C   0  0
    4.6944  -10.7489    0.0000 C   0  0  1  0  0  0
    5.4042  -10.3292    0.0000 C   0  0
    6.1208  -10.7333    0.0000 C   0  0  1  0  0  0
    6.1125  -11.5708    0.0000 C   0  0  1  0  0  0
    6.8336  -11.9968    0.0000 N   0  0
    7.5631  -11.5853    0.0000 C   0  0
    7.5714  -10.7478    0.0000 C   0  0
    6.8503  -10.3218    0.0000 C   0  0
    5.4074  -12.8103    0.0000 C   0  0  1  0  0  0
    4.6948  -13.2261    0.0000 C   0  0
    4.6986  -14.0511    0.0000 C   0  0
    5.4149  -14.4603    0.0000 C   0  0
    6.1275  -14.0446    0.0000 C   0  0
    6.1237  -13.2196    0.0000 N   0  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  8 18  1  0
  8 13  1  0
 11 12  1  0
  1  2  1  0
M  END
> <Source_Id>
C10777

> <Synonyms>
(-)-Ormosanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Ormosanine

> <Canonical_Smiles>
C1CC[C@@H](NC1)[C@]23C[C@@H](C[C@@H]4CCCN[C@@H]24)[C@H]5CCCCN5C3

> <MMDid>
7767

> <Molecular_Formula>
C20H35N3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.283097

$$$$

  SciTegic01210910582D

 23 28  0  0  0  0            999 V2000
    2.5500  -11.3708    0.0000 C   0  0
    2.5500  -12.1958    0.0000 C   0  0
    3.2662  -12.6083    0.0000 C   0  0
    3.2662  -10.9583    0.0000 C   0  0
    3.9782  -11.3708    0.0000 C   0  0  1  0  0  0
    3.9747  -12.1958    0.0000 N   0  0
    4.6874  -12.6114    0.0000 C   0  0
    5.4071  -11.3769    0.0000 C   0  0
    4.6944  -10.9614    0.0000 C   0  0  1  0  0  0
    5.4042  -10.5417    0.0000 C   0  0
    6.1208  -10.9458    0.0000 C   0  0  2  0  0  0
    7.5631  -11.7978    0.0000 C   0  0
    7.5714  -10.9603    0.0000 C   0  0
    6.8503  -10.5343    0.0000 C   0  0
    6.1125  -11.7833    0.0000 C   0  0  2  0  0  0
    5.4034  -12.1975    0.0000 C   0  0  1  0  0  0
    6.8298  -13.0115    0.0000 C   0  0  1  0  0  0
    6.8257  -12.1903    0.0000 N   0  0
    6.1207  -13.4256    0.0000 N   0  0
    5.4112  -13.0165    0.0000 C   0  0  1  0  0  0
    5.4042  -13.8375    0.0000 C   0  0
    6.8250  -13.8333    0.0000 C   0  0
    6.1167  -14.2458    0.0000 C   0  0
  2  3  1  0
  3  6  1  0
 11 15  1  0
 18 12  1  0
 12 13  1  0
 13 14  1  0
 11 14  1  6
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7 16  1  0
 16  8  1  6
 15 16  1  0
 16 20  1  0
 17 19  1  1
 17 18  1  0
 15 18  1  1
  9  8  1  6
  9  5  1  0
  4  1  1  0
  9 10  1  0
 20 19  1  1
 10 11  1  0
 20 21  1  0
 17 22  1  0
  1  2  1  0
 21 23  1  0
 23 22  1  0
M  END
> <Source_Id>
C10778

> <Synonyms>
Panamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Panamine

> <Canonical_Smiles>
C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@@H]45)[C@H]2C1

> <MMDid>
7768

> <Molecular_Formula>
C20H33N3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.267447

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
    2.5500  -11.1583    0.0000 C   0  0
    2.5500  -11.9833    0.0000 C   0  0
    3.2662  -12.3958    0.0000 C   0  0
    3.2662  -10.7458    0.0000 C   0  0
    3.9782  -11.1583    0.0000 C   0  0  1  0  0  0
    3.9747  -11.9833    0.0000 N   0  0
    4.6874  -12.3989    0.0000 C   0  0
    5.4036  -11.9894    0.0000 C   0  0  2  0  0  0
    5.4071  -11.1644    0.0000 C   0  0
    4.6944  -10.7489    0.0000 C   0  0  2  0  0  0
    5.4042  -10.3292    0.0000 C   0  0
    6.1208  -10.7333    0.0000 C   0  0  2  0  0  0
    6.1125  -11.5708    0.0000 C   0  0  2  0  0  0
    6.8336  -11.9968    0.0000 N   0  0
    7.5631  -11.5853    0.0000 C   0  0
    7.5714  -10.7478    0.0000 C   0  0
    6.8503  -10.3218    0.0000 C   0  0
    5.4074  -12.8103    0.0000 C   0  0  2  0  0  0
    4.6948  -13.2261    0.0000 C   0  0
    4.6986  -14.0511    0.0000 C   0  0
    5.4149  -14.4603    0.0000 C   0  0
    6.1275  -14.0446    0.0000 C   0  0
    6.1237  -13.2196    0.0000 N   0  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  8 18  1  0
  8 13  1  0
 11 12  1  0
  1  2  1  0
M  END
> <Source_Id>
C10779

> <Synonyms>
Piptanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piptanthine

> <Canonical_Smiles>
C1CC[C@H](NC1)[C@@]23C[C@H](C[C@H]4CCCN[C@H]24)[C@H]5CCCCN5C3

> <MMDid>
7769

> <Molecular_Formula>
C20H35N3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.283097

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    2.5500  -11.6792    0.0000 C   0  0
    2.5500  -12.5042    0.0000 C   0  0
    3.2662  -12.9167    0.0000 C   0  0
    3.2662  -11.2667    0.0000 C   0  0
    3.9782  -11.6792    0.0000 C   0  0  2  0  0  0
    3.9747  -12.5042    0.0000 N   0  0
    4.6874  -12.9197    0.0000 C   0  0
    5.4036  -12.5103    0.0000 C   0  0  1  0  0  0
    5.4071  -11.6853    0.0000 C   0  0
    4.6944  -11.2697    0.0000 C   0  0  1  0  0  0
    5.4042  -10.8500    0.0000 C   0  0
    6.1208  -11.2542    0.0000 N   0  0
    6.1125  -12.0917    0.0000 C   0  0  2  0  0  0
    6.8336  -12.5176    0.0000 C   0  0  2  0  0  0
    7.5631  -12.1061    0.0000 C   0  0
    7.5714  -11.2686    0.0000 C   0  0
    6.8503  -10.8426    0.0000 C   0  0
    6.8292  -13.3417    0.0000 O   0  0
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  1
  4  1  1  0
  5  6  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 14 18  1  6
M  END
> <Source_Id>
C10780

> <Synonyms>
Retamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Retamine

> <Canonical_Smiles>
O[C@H]1CCCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@@H]12

> <MMDid>
7770

> <Molecular_Formula>
C15H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.204513

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    1.5833  -11.4625    0.0000 C   0  0
    1.5833  -12.2917    0.0000 C   0  0
    2.3037  -12.7083    0.0000 C   0  0
    2.3037  -11.0500    0.0000 C   0  0
    3.0199  -11.4625    0.0000 C   0  0
    3.0163  -12.2917    0.0000 N   0  0
    3.7290  -12.7114    0.0000 C   0  0
    4.4494  -12.2978    0.0000 C   0  0  1  0  0  0
    4.4530  -11.4686    0.0000 C   0  0
    3.7361  -11.0531    0.0000 C   0  0  1  0  0  0
    4.4500  -10.6292    0.0000 C   0  0
    5.1708  -11.0375    0.0000 N   0  0
    5.1625  -11.8792    0.0000 C   0  0
    2.2958  -13.5375    0.0000 O   0  0
    5.8875  -10.6167    0.0000 C   0  0
    6.6042  -11.0333    0.0000 C   0  0
    7.3208  -10.6167    0.0000 C   0  0
    8.0375  -11.0333    0.0000 C   0  0
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
 12 13  1  0
  3  6  1  0
  3 14  2  0
  5  4  2  0
 12 15  1  0
  4  1  1  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  6  7  1  0
 17 18  2  0
M  END
> <Source_Id>
C10781

> <Synonyms>
Rhombifoline
 (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2- a][1,4]diazocin-8-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhombifoline

> <Canonical_Smiles>
C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2

> <MMDid>
7771

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    3.6250  -13.0042    0.0000 C   0  0
    3.6250  -13.8333    0.0000 C   0  0
    4.3454  -14.2500    0.0000 C   0  0
    5.0580  -13.8333    0.0000 N   0  0
    5.7749  -14.2530    0.0000 C   0  0
    6.4953  -13.8394    0.0000 C   0  0
    6.4988  -13.0103    0.0000 C   0  0
    4.3454  -12.5917    0.0000 C   0  0  2  0  0  0
    5.0598  -13.0072    0.0000 C   0  0  1  0  0  0
    5.7789  -12.5999    0.0000 C   0  0  1  0  0  0
    4.3501  -11.7646    0.0000 C   0  0
    5.0692  -11.3532    0.0000 N   0  0
    5.7816  -11.7720    0.0000 C   0  0
    6.4990  -11.3620    0.0000 C   0  0
    6.5040  -10.5372    0.0000 C   0  0
    5.7917  -10.1224    0.0000 C   0  0
    5.0743  -10.5283    0.0000 C   0  0
    4.3500  -10.1125    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 12 11  1  0
  8 11  1  1
  3  4  1  0
  9  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  7  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
  8  1  1  0
 17 18  2  0
  1  2  1  0
  2  3  1  0
M  END
> <Source_Id>
C10782

> <Synonyms>
Sophoramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sophoramine

> <Canonical_Smiles>
O=C1C=CC=C2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34

> <MMDid>
7772

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 17 20  0  0  1  0            999 V2000
   27.8600  -16.8700    0.0000 C   0  0
   27.8600  -18.2700    0.0000 C   0  0
   29.0500  -18.9700    0.0000 C   0  0
   29.0500  -16.1700    0.0000 C   0  0
   30.2400  -16.8700    0.0000 C   0  0  1  0  0  0
   30.2400  -18.2700    0.0000 N   0  0
   31.4300  -18.9700    0.0000 C   0  0
   32.6900  -18.2700    0.0000 C   0  0  2  0  0  0
   32.6900  -16.8700    0.0000 C   0  0
   31.4300  -16.1700    0.0000 C   0  0  1  0  0  0
   32.6900  -15.4700    0.0000 C   0  0
   33.8800  -16.1000    0.0000 N   0  0
   33.8800  -17.5700    0.0000 C   0  0  1  0  0  0
   35.0700  -18.2700    0.0000 C   0  0
   36.3300  -17.5700    0.0000 C   0  0
   36.3300  -16.1700    0.0000 C   0  0
   35.1400  -15.4000    0.0000 C   0  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
  6  7  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  7  8  1  0
M  END
> <Source_Id>
C10783

> <Synonyms>
(-)-Sparteine
 Sparteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Sparteine

> <Canonical_Smiles>
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1

> <MMDid>
7773

> <Molecular_Formula>
C15H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.209598

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
    5.2736   -2.9228    0.0000 C   0  0  1  0  0  0
    5.9908   -3.3332    0.0000 C   0  0
    4.5598   -3.3366    0.0000 C   0  0  1  0  0  0
    5.2736   -2.0953    0.0000 C   0  0
    5.9908   -4.1608    0.0000 C   0  0
    6.7081   -2.9194    0.0000 C   0  0
    3.8426   -2.9228    0.0000 C   0  0
    4.5633   -4.1642    0.0000 C   0  0
    4.5598   -1.6780    0.0000 C   0  0
    6.7115   -4.5780    0.0000 C   0  0
    5.9874   -4.9849    0.0000 O   0  0
    7.4288   -3.3297    0.0000 C   0  0
    6.7081   -2.0884    0.0000 O   0  0
    3.8426   -2.0953    0.0000 C   0  0
    5.2770   -4.5815    0.0000 C   0  0
    3.8426   -4.5849    0.0000 C   0  0
    4.5633   -0.8504    0.0000 C   0  0
    7.4288   -4.1608    0.0000 C   0  0
    8.1460   -4.5711    0.0000 C   0  0
    8.8633   -4.1539    0.0000 C   0  0
    9.5770   -4.5642    0.0000 C   0  0
   10.2908   -4.1504    0.0000 C   0  0
   11.0081   -4.5608    0.0000 C   0  0
    8.1420   -2.9151    0.0000 C   0  0
    8.8577   -3.3254    0.0000 O   0  0
    8.1395   -2.0901    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 14  1  0
 12 18  1  0
 12 24  1  0
  1  2  1  1
 24 25  2  0
  1  3  1  0
 24 26  1  0
M  END
> <Source_Id>
C10784
LMPK13120003

> <Synonyms>
Cannabidiolic acid
LMPK13120003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cannabidiolic acid

> <Canonical_Smiles>
CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1C(=O)O

> <MMDid>
7774

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
    1.4792  -12.1792    0.0000 C   0  0
    1.4792  -13.0083    0.0000 C   0  0
    2.1995  -13.4250    0.0000 C   0  0
    2.9115  -13.0083    0.0000 C   0  0
    2.9115  -12.1792    0.0000 C   0  0
    2.1995  -11.7667    0.0000 C   0  0
    3.6305  -13.4245    0.0000 C   0  0
    4.3458  -13.0042    0.0000 C   0  0
    5.0625  -13.4208    0.0000 C   0  0
    5.7792  -13.0042    0.0000 C   0  0
    6.4958  -13.4208    0.0000 C   0  0
    7.2125  -13.0042    0.0000 C   0  0
    7.9250  -13.4208    0.0000 C   0  0
    8.6417  -13.0042    0.0000 C   0  0
    8.6375  -12.1750    0.0000 C   0  0
    7.9168  -11.7661    0.0000 C   0  0
    7.2042  -12.1750    0.0000 C   0  0
    6.4875  -11.7625    0.0000 C   0  0
    5.7708  -12.1750    0.0000 C   0  0
    5.0542  -11.7625    0.0000 C   0  0
    4.3375  -12.1750    0.0000 C   0  0
    2.2006  -10.9375    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
  6 22  1  0
M  END
> <Source_Id>
C10785

> <Synonyms>
(15:1)-Cardanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(15:1)-Cardanol

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCc1cccc(O)c1

> <MMDid>
7775

> <Molecular_Formula>
C21H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.260965

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
    2.5500  -11.1583    0.0000 C   0  0
    2.5500  -11.9833    0.0000 C   0  0
    3.2662  -12.3958    0.0000 C   0  0
    3.2662  -10.7458    0.0000 C   0  0
    3.9782  -11.1583    0.0000 C   0  0  1  0  0  0
    3.9747  -11.9833    0.0000 N   0  0
    4.6874  -12.3989    0.0000 C   0  0
    5.4036  -11.9894    0.0000 C   0  0  2  0  0  0
    5.4071  -11.1644    0.0000 C   0  0
    4.6944  -10.7489    0.0000 C   0  0  2  0  0  0
    5.4042  -10.3292    0.0000 C   0  0
    6.1208  -10.7333    0.0000 C   0  0  2  0  0  0
    6.1125  -11.5708    0.0000 C   0  0  1  0  0  0
    6.8336  -11.9968    0.0000 N   0  0
    7.5631  -11.5853    0.0000 C   0  0
    7.5714  -10.7478    0.0000 C   0  0
    6.8503  -10.3218    0.0000 C   0  0
    5.4074  -12.8103    0.0000 C   0  0  2  0  0  0
    4.6948  -13.2261    0.0000 C   0  0
    4.6986  -14.0511    0.0000 C   0  0
    5.4149  -14.4603    0.0000 C   0  0
    6.1275  -14.0446    0.0000 C   0  0
    6.1237  -13.2196    0.0000 N   0  0
  2  3  1  0
  3  6  1  0
  5  4  1  6
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10  5  1  0
 10 11  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  8 18  1  0
  8 13  1  0
 11 12  1  0
  1  2  1  0
M  END
> <Source_Id>
C10786

> <Synonyms>
Templetine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Templetine

> <Canonical_Smiles>
C1CC[C@H](NC1)[C@@]23C[C@H](C[C@H]4CCCN[C@@H]24)[C@H]5CCCCN5C3

> <MMDid>
7776

> <Molecular_Formula>
C20H35N3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.283097

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    4.0881  -13.0117    0.0000 C   0  0
    4.8002  -13.4394    0.0000 C   0  0
    5.5260  -13.0324    0.0000 C   0  0
    5.5376  -12.2055    0.0000 C   0  0
    4.8255  -11.7819    0.0000 C   0  0
    4.1018  -12.1811    0.0000 C   0  0
    3.3902  -11.7567    0.0000 O   0  0
    3.4040  -10.9276    0.0000 C   0  0
    4.8389  -10.9528    0.0000 O   0  0
    6.2581  -11.8036    0.0000 O   0  0
    6.2703  -10.9745    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  4 10  1  0
  4  5  1  0
 10 11  1  0
M  END
> <Source_Id>
C10787

> <Synonyms>
2,6-Dimethoxyphenol
 Pyrogallol 1,3-dimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dimethoxyphenol

> <Canonical_Smiles>
COc1cccc(OC)c1O

> <MMDid>
7777

> <Molecular_Formula>
C8H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.062995

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    3.2708  -12.3042    0.0000 C   0  0
    3.2708  -13.1333    0.0000 C   0  0
    3.9912  -13.5500    0.0000 C   0  0
    4.7038  -13.1333    0.0000 C   0  0
    5.4165  -13.5530    0.0000 O   0  0
    6.1369  -13.1394    0.0000 C   0  0
    3.9912  -11.8917    0.0000 C   0  0
    4.7056  -12.3072    0.0000 C   0  0
    4.7151  -10.6532    0.0000 O   0  0
    3.9959  -11.0646    0.0000 C   0  0
    5.4206  -11.8999    0.0000 C   0  0
    6.1370  -12.3120    0.0000 C   0  0
    6.8542  -11.9013    0.0000 C   0  0
    6.8550  -11.0742    0.0000 C   0  0
    6.1386  -10.6579    0.0000 C   0  0
    5.4214  -11.0728    0.0000 C   0  0
    3.2797  -10.6439    0.0000 O   0  0
    6.8547  -13.5576    0.0000 O   0  0
    3.9931  -14.3792    0.0000 O   0  0
    2.5524  -13.5504    0.0000 O   0  0
    6.1394   -9.8287    0.0000 O   0  0
    7.5740  -10.6582    0.0000 O   0  0
  9 10  1  0
 10  7  1  0
  2  3  1  0
  8  4  1  0
  4  5  1  0
  5  6  1  0
  6 12  1  0
  3  4  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  7  1  1  0
 10 17  2  0
  6 18  2  0
  1  2  2  0
  3 19  1  0
  7  8  2  0
  2 20  1  0
  8 11  1  0
 15 21  1  0
 16  9  1  0
 14 22  1  0
M  END
> <Source_Id>
C10788
HMDB02899

> <Synonyms>
Ellagic acid
Ellagic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ellagic acid

> <Canonical_Smiles>
Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34

> <MMDid>
7778

> <Molecular_Formula>
C14H6O8

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.00627

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    2.5500  -11.4667    0.0000 C   0  0
    2.5500  -12.2917    0.0000 C   0  0
    3.2662  -12.7042    0.0000 C   0  0
    3.2662  -11.0542    0.0000 C   0  0
    3.9782  -11.4667    0.0000 C   0  0
    3.9747  -12.2917    0.0000 N   0  0
    4.6874  -12.7072    0.0000 C   0  0
    5.4036  -12.2978    0.0000 C   0  0  1  0  0  0
    5.4071  -11.4728    0.0000 C   0  0
    4.6944  -11.0572    0.0000 C   0  0  1  0  0  0
    5.4042  -10.6375    0.0000 C   0  0
    6.1208  -11.0417    0.0000 N   0  0
    6.1125  -11.8792    0.0000 C   0  0  1  0  0  0
    6.8336  -12.3051    0.0000 C   0  0
    7.5631  -11.8936    0.0000 C   0  0
    7.5714  -11.0561    0.0000 C   0  0
    6.8503  -10.6301    0.0000 C   0  0
    3.2583  -13.5292    0.0000 O   0  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
  8 13  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  6  7  1  0
  7  8  1  0
  3 18  2  0
M  END
> <Source_Id>
C10789

> <Synonyms>
Thermospine
 (-)-Thermopsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermospine

> <Canonical_Smiles>
O=C1C=CC=C2[C@H]3C[C@H](CN12)[C@@H]4CCCCN4C3

> <MMDid>
7779

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    1.9458  -11.4833    0.0000 C   0  0
    1.9458  -12.3125    0.0000 C   0  0
    2.6662  -12.7292    0.0000 C   0  0
    2.6662  -11.0708    0.0000 C   0  0
    3.3824  -11.4833    0.0000 C   0  0
    3.3788  -12.3125    0.0000 N   0  0
    4.0957  -12.7322    0.0000 C   0  0
    4.8161  -12.3186    0.0000 C   0  0  1  0  0  0
    4.8196  -11.4894    0.0000 C   0  0
    4.1028  -11.0739    0.0000 C   0  0  1  0  0  0
    4.8167  -10.6500    0.0000 C   0  0
    5.5292  -11.9000    0.0000 C   0  0  2  0  0  0
    5.5375  -11.0583    0.0000 N   0  0
    2.6583  -13.5583    0.0000 O   0  0
    6.2417  -12.3125    0.0000 C   0  0
    6.9583  -11.9000    0.0000 C   0  0
    7.6750  -12.3083    0.0000 C   0  0
    6.2500  -10.6375    0.0000 C   0  0
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10  5  1  0
 10 11  1  0
  1  2  2  0
  8 12  1  0
  2  3  1  0
 11 13  1  0
 13 12  1  0
  3  6  1  0
  3 14  2  0
  5  4  2  0
 12 15  1  6
  4  1  1  0
 15 16  1  0
  5  6  1  0
 16 17  2  0
  6  7  1  0
 13 18  1  0
M  END
> <Source_Id>
C10790

> <Synonyms>
Tinctorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tinctorine

> <Canonical_Smiles>
CN1C[C@@H]2C[C@H](CN3C(=O)C=CC=C23)[C@H]1CC=C

> <MMDid>
7780

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
    4.4500  -12.0042    0.0000 C   0  0
    4.4500  -12.7750    0.0000 C   0  0
    5.1162  -13.1583    0.0000 C   0  0
    5.1162  -11.6167    0.0000 C   0  0
    5.7788  -12.7750    0.0000 N   0  0
    6.4457  -13.1614    0.0000 C   0  0
    7.1161  -12.7811    0.0000 C   0  0  1  0  0  0
    7.1155  -12.0103    0.0000 C   0  0
    5.7824  -12.0042    0.0000 C   0  0  1  0  0  0
    6.4555  -11.6165    0.0000 C   0  0  1  0  0  0
    6.2934  -10.8593    0.0000 C   0  0
    5.5234  -10.7791    0.0000 N   0  0
    5.2094  -11.4813    0.0000 C   0  0  2  0  0  0
    5.1083  -13.9292    0.0000 O   0  0
    6.3625  -12.5750    0.0000 C   0  0
    4.6583  -10.9333    0.0000 C   0  0
    3.8917  -10.9333    0.0000 C   0  0
    3.5083  -10.2667    0.0000 C   0  0
  9  4  1  6
  4  1  2  0
  1  2  1  0
  2  3  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  5  1  0
  3 14  2  0
  9  5  1  0
  7 15  1  1
 12 15  1  1
  5  6  1  0
  6  7  1  0
 13 16  1  1
  7  8  1  0
 16 17  1  0
  8 10  1  0
 17 18  2  0
M  END
> <Source_Id>
C10791

> <Synonyms>
Tsukushinamine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tsukushinamine A

> <Canonical_Smiles>
C=CC[C@H]1N2C[C@@H]3C[C@H](C2)[C@]14C=CCC(=O)N4C3

> <MMDid>
7781

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    4.3482  -13.1389    0.0000 C   0  0
    5.0692  -13.5516    0.0000 C   0  0
    5.7863  -13.1294    0.0000 C   0  0
    5.7805  -12.3024    0.0000 C   0  0
    5.0595  -11.8939    0.0000 C   0  0
    4.3444  -12.3083    0.0000 C   0  0
    3.6317  -13.5592    0.0000 O   0  0
    5.0555  -11.0647    0.0000 C   0  0
    5.7721  -10.6446    0.0000 O   0  0
    6.4965  -11.8853    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4 10  1  0
M  END
> <Source_Id>
C10792

> <Synonyms>
Gentisyl alcohol
 2,5-Dihydroxybenzyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentisyl alcohol

> <Canonical_Smiles>
OCc1cc(O)ccc1O

> <MMDid>
7782

> <Molecular_Formula>
C7H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.047345

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    1.2292  -11.6875    0.0000 C   0  0
    1.2292  -12.5167    0.0000 C   0  0
    1.9495  -12.9333    0.0000 C   0  0
    2.6657  -12.5167    0.0000 C   0  0
    2.6657  -11.6875    0.0000 C   0  0
    1.9495  -11.2750    0.0000 C   0  0
    3.3792  -11.2750    0.0000 C   0  0
    4.0958  -11.6833    0.0000 C   0  0
    4.8125  -11.2708    0.0000 C   0  0
    5.5292  -11.6792    0.0000 C   0  0
    6.2417  -11.2667    0.0000 C   0  0
    6.9583  -11.6750    0.0000 C   0  0
    7.6750  -11.2625    0.0000 C   0  0
    8.3917  -11.6708    0.0000 C   0  0
    1.9506  -10.4458    0.0000 O   0  0
    1.9506  -13.7625    0.0000 O   0  0
    4.8107  -10.4417    0.0000 C   0  0
    7.6732  -10.4333    0.0000 C   0  0
  8  9  2  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13 14  1  0
  5  7  1  0
  6 15  1  0
  1  2  2  0
  3 16  1  0
  7  8  1  0
  9 17  1  0
  2  3  1  0
 13 18  1  0
M  END
> <Source_Id>
C10793

> <Synonyms>
Geranylhy droquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranylhy droquinone

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1cc(O)ccc1O)\C)C

> <MMDid>
7783

> <Molecular_Formula>
C16H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.16198

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.9667   -4.1417    0.0000 C   0  0
    0.9667   -4.9708    0.0000 C   0  0
    1.6870   -5.3875    0.0000 C   0  0
    2.3990   -4.9708    0.0000 C   0  0
    2.3990   -4.1417    0.0000 C   0  0
    1.6870   -3.7292    0.0000 C   0  0
    3.1180   -5.3870    0.0000 C   0  0
    3.8333   -4.9667    0.0000 C   0  0
    4.5500   -5.3833    0.0000 C   0  0
    5.2667   -4.9667    0.0000 C   0  0
    5.9833   -5.3833    0.0000 C   0  0
    6.7000   -4.9667    0.0000 C   0  0
    7.4125   -5.3833    0.0000 C   0  0
    8.1292   -4.9667    0.0000 C   0  0
    8.1250   -4.1375    0.0000 C   0  0
    7.4043   -3.7286    0.0000 C   0  0
    6.6917   -4.1375    0.0000 C   0  0
    5.9750   -3.7250    0.0000 C   0  0
    5.2583   -4.1375    0.0000 C   0  0
    4.5417   -3.7250    0.0000 C   0  0
    1.6881   -2.9000    0.0000 O   0  0
    4.5406   -2.9000    0.0000 C   0  0
    3.1138   -3.7297    0.0000 C   0  0
    3.8279   -4.1428    0.0000 O   0  0
    3.1144   -2.9047    0.0000 O   0  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
  9 10  1  0
  4  5  1  0
  6 21  1  0
 20 22  1  0
 10 11  1  0
  5 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 23 25  1  0
M  END
> <Source_Id>
C10794

> <Synonyms>
Ginkgoic acid
 Ginkgolic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ginkgoic acid

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(=O)O

> <MMDid>
7784

> <Molecular_Formula>
C22H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.250795

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    7.1378  -10.1273    0.0000 C   0  0  2  0  0  0
    5.0417  -10.5334    0.0000 C   0  0
    5.7412  -10.1250    0.0000 C   0  0
    5.0410  -11.3452    0.0000 C   0  0
    5.7412  -11.7459    0.0000 C   0  0  1  0  0  0
    5.8721  -12.5498    0.0000 C   0  0
    4.2822  -11.6465    0.0000 C   0  0
    5.3250  -13.1511    0.0000 C   0  0
    4.5156  -13.0935    0.0000 C   0  0  2  0  0  0
    4.0555  -12.4243    0.0000 C   0  0
    3.2413  -12.4928    0.0000 C   0  0
    2.8956  -13.2262    0.0000 C   0  0
    3.3599  -13.8955    0.0000 C   0  0  1  0  0  0
    4.1700  -13.8312    0.0000 C   0  0
    6.4333   -9.7209    0.0000 C   0  0
    6.4291  -12.1458    0.0000 C   0  0
    3.9541  -14.6083    0.0000 C   0  0
    4.7375  -14.4000    0.0000 C   0  0
    2.9500  -14.5916    0.0000 N   0  0
    3.3500  -15.2875    0.0000 C   0  0
    2.1416  -14.5875    0.0000 C   0  0
    6.4372  -10.5333    0.0000 C   0  0  2  0  0  0
    6.4358  -11.3393    0.0000 C   0  0  1  0  0  0
    7.8315  -11.3416    0.0000 C   0  0
    7.8329  -10.5357    0.0000 C   0  0
    7.1391   -9.3190    0.0000 C   0  0  2  0  0  0
    6.4379   -8.9137    0.0000 C   0  0
    7.8376   -8.9160    0.0000 N   0  0
 14  9  1  0
  2  4  2  0
  4  5  1  0
  5 23  1  0
  5  6  1  6
 22  3  1  0
 22 15  1  1
  4  7  1  0
 23 16  1  6
  3  2  1  0
  6  8  1  0
  7 10  2  0
 14 17  1  0
  9  8  1  1
 14 18  1  0
 13 19  1  1
 19 20  1  0
 19 21  1  0
  9 10  1  0
 10 11  1  0
 22 23  1  0
 24 25  1  0
  1 25  1  1
  1 22  1  0
 23 24  1  0
 11 12  1  0
  1 26  1  0
 12 13  1  0
 26 27  1  0
 13 14  1  0
 26 28  1  6
M  END
> <Source_Id>
C10795

> <Synonyms>
Buxamine E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Buxamine E

> <Canonical_Smiles>
C[C@H](N)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C

> <MMDid>
7785

> <Molecular_Formula>
C26H44N2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.350448

$$$$

  SciTegic01210910582D

 60 68  0  0  1  0            999 V2000
   -1.6333  -13.9875    0.0000 C   0  0  1  0  0  0
   -1.6333  -14.8083    0.0000 C   0  0  1  0  0  0
   -0.9213  -15.2167    0.0000 C   0  0  2  0  0  0
   -0.2093  -14.8083    0.0000 C   0  0  2  0  0  0
   -0.2093  -13.9875    0.0000 C   0  0  1  0  0  0
   -0.9213  -13.5750    0.0000 O   0  0
   -2.3500  -13.5750    0.0000 C   0  0
   -2.3500  -15.2125    0.0000 O   0  0
   -0.9292  -16.0375    0.0000 O   0  0
    0.4916  -15.2167    0.0000 O   0  0
    0.5958  -13.6125    0.0000 O   0  0
    4.3208  -14.1750    0.0000 C   0  0  1  0  0  0
    5.0257  -13.7688    0.0000 C   0  0  1  0  0  0
    4.3173  -14.9984    0.0000 O   0  0
    5.7402  -14.1812    0.0000 C   0  0  1  0  0  0
    5.0335  -12.9461    0.0000 O   0  0
    5.0199  -15.4111    0.0000 C   0  0  2  0  0  0
    5.7336  -15.0063    0.0000 C   0  0  2  0  0  0
    6.4509  -13.7781    0.0000 O   0  0
    5.0138  -16.2439    0.0000 C   0  0
    6.4417  -15.4143    0.0000 O   0  0
    3.5000  -13.6542    0.0000 O   0  0
    4.4000  -10.5791    0.0000 C   0  0
    4.4000  -11.4000    0.0000 C   0  0  1  0  0  0
    5.1162  -11.8083    0.0000 C   0  0
    5.1162  -10.1667    0.0000 C   0  0
    5.8198  -10.5791    0.0000 C   0  0  1  0  0  0
    5.8163  -11.4000    0.0000 C   0  0
    6.5291  -11.8113    0.0000 C   0  0
    7.2411  -11.4061    0.0000 C   0  0
    6.5361  -10.1698    0.0000 C   0  0  2  0  0  0
    7.2411  -10.5870    0.0000 C   0  0  2  0  0  0
    7.2546   -8.9497    0.0000 C   0  0
    6.5429   -9.3510    0.0000 C   0  0
    7.9597   -9.3627    0.0000 C   0  0  1  0  0  0
    7.9543  -10.1845    0.0000 C   0  0  1  0  0  0
    8.7340  -10.4407    0.0000 C   0  0
    8.7426   -9.1127    0.0000 C   0  0  2  0  0  0
    9.2250   -9.7846    0.0000 C   0  0  1  0  0  0
    9.2326   -8.4503    0.0000 C   0  0  1  0  0  0
   10.0095   -8.7063    0.0000 C   0  0  2  0  0  0
   10.0041   -9.5333    0.0000 N   0  0
   10.7176   -9.9473    0.0000 C   0  0
   11.4324   -9.5385    0.0000 C   0  0  2  0  0  0
   11.4378   -8.7157    0.0000 C   0  0
   10.7284   -8.3016    0.0000 C   0  0
    1.3667  -13.1833    0.0000 C   0  0  1  0  0  0
    2.0750  -13.5917    0.0000 C   0  0  1  0  0  0
    2.7894  -12.3659    0.0000 C   0  0  2  0  0  0
    2.0770  -11.9534    0.0000 O   0  0
    1.3677  -12.3642    0.0000 C   0  0  2  0  0  0
    2.7875  -13.1791    0.0000 C   0  0  2  0  0  0
    0.6542  -11.9500    0.0000 C   0  0
    0.6500  -11.1292    0.0000 O   0  0
    3.6667  -11.8458    0.0000 O   0  0
    5.8125   -9.7583    0.0000 C   0  0
    7.9542   -8.5417    0.0000 C   0  0
    9.0125   -7.6542    0.0000 C   0  0
   12.1417   -9.9500    0.0000 C   0  0
    2.0758  -14.4250    0.0000 O   0  0
 12 22  1  1
  4 10  1  6
  5 11  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  6
  2  8  1  1
  3  9  1  6
 13 16  1  6
 14 17  1  0
 15 18  1  0
 15 19  1  6
 17 20  1  6
 18 21  1  1
 17 18  1  0
 12 13  1  0
 12 14  1  0
 27 28  1  0
 35 36  1  0
 36 37  1  1
 39 37  1  1
 38 35  1  1
 28 29  2  0
 29 30  1  0
 32 30  1  6
 38 39  1  0
 47 48  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 39 42  1  0
 41 40  1  0
 40 38  1  0
 31 27  1  0
 27 26  1  0
 26 23  1  0
 23 24  1  0
 31 32  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 49 52  1  0
 52 48  1  0
 45 46  1  0
 52 22  1  6
 41 46  1  1
 51 53  1  1
 32 36  1  0
 53 54  1  0
 35 33  1  0
 49 55  1  1
 24 55  1  1
 33 34  1  0
 27 56  1  1
 31 34  1  1
 24 25  1  0
 25 28  1  0
 35 57  1  1
 40 58  1  6
 44 59  1  6
 47 11  1  6
 13 15  1  0
 48 60  1  1
M  END
> <Source_Id>
C10796

> <Synonyms>
alpha-Chaconine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Chaconine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@
@H](O)[C@H]9O)N2C1

> <MMDid>
7786

> <Molecular_Formula>
C45H73NO14

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.503109

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
    7.1460  -10.8930    0.0000 C   0  0  2  0  0  0
    5.7387  -10.8887    0.0000 C   0  0
    5.7249  -12.5084    0.0000 C   0  0  1  0  0  0
    5.0297  -11.2837    0.0000 C   0  0
    5.0228  -12.0955    0.0000 C   0  0  1  0  0  0
    5.7249  -13.3201    0.0000 C   0  0
    4.3216  -12.5015    0.0000 C   0  0  2  0  0  0
    5.0159  -13.7221    0.0000 C   0  0
    4.3181  -13.3133    0.0000 C   0  0  1  0  0  0
    3.6203  -12.0920    0.0000 C   0  0
    4.3189  -11.6900    0.0000 C   0  0
    3.6203  -13.7186    0.0000 C   0  0
    2.9149  -12.5015    0.0000 C   0  0
    2.9149  -13.3133    0.0000 C   0  0  2  0  0  0
    2.2100  -13.7186    0.0000 N   0  0
    1.5045  -13.3133    0.0000 C   0  0
    6.4157  -12.9208    0.0000 C   0  0
    3.6125  -14.5250    0.0000 C   0  0
    6.4291  -10.4875    0.0000 C   0  0
    6.4330  -11.2956    0.0000 C   0  0  2  0  0  0
    6.4261  -12.1127    0.0000 C   0  0  1  0  0  0
    7.8410  -12.1246    0.0000 C   0  0
    7.8479  -11.3075    0.0000 C   0  0  1  0  0  0
    7.1528  -10.0847    0.0000 C   0  0  2  0  0  0
    6.4542   -9.6747    0.0000 C   0  0
    7.8539   -9.6865    0.0000 N   0  0
    8.5525  -10.0965    0.0000 C   0  0
    8.5532  -10.9092    0.0000 O   0  0
  7 11  1  1
  9 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  1
 15 16  1  0
  4  5  1  0
  9  8  1  1
 13 14  1  0
 21 17  1  6
 12 18  2  0
  5 11  1  1
 20 19  1  1
 20  2  1  0
 21  3  1  0
  2  4  1  0
  3  5  1  0
 20 21  1  0
 22 23  1  0
  1 23  1  1
  1 20  1  0
 21 22  1  0
  3  6  1  6
  1 24  1  0
  5  7  1  0
 24 25  1  0
  6  8  1  0
 24 26  1  6
  7  9  1  0
 26 27  1  0
  7 10  1  0
 23 28  1  6
M  END
> <Source_Id>
C10797

> <Synonyms>
Cyclobuxine D
 Cyclobuxine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclobuxine D

> <Canonical_Smiles>
CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@@]45C[C@@]35CC[C@]12C)NC

> <MMDid>
7787

> <Molecular_Formula>
C25H42N2O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.329713

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
    6.2680  -11.7251    0.0000 C   0  0  1  0  0  0
    7.0932  -11.7247    0.0000 O   0  0
    6.0139  -10.9445    0.0000 C   0  0  1  0  0  0
    1.8000  -13.6125    0.0000 C   0  0
    1.8000  -14.4417    0.0000 C   0  0  1  0  0  0
    2.5204  -14.8542    0.0000 C   0  0
    2.5204  -13.1958    0.0000 C   0  0
    3.2365  -13.6125    0.0000 C   0  0  1  0  0  0
    3.2330  -14.4417    0.0000 C   0  0
    3.9499  -14.8572    0.0000 C   0  0
    4.6703  -14.4478    0.0000 C   0  0
    3.9569  -13.1989    0.0000 C   0  0  2  0  0  0
    4.6768  -13.6189    0.0000 C   0  0  2  0  0  0
    4.1312  -12.3856    0.0000 C   0  0
    4.9587  -12.3013    0.0000 C   0  0
    5.2898  -13.0591    0.0000 C   0  0  1  0  0  0
    6.1122  -13.1491    0.0000 C   0  0
    6.6034  -12.4814    0.0000 C   0  0
    5.4458  -11.6336    0.0000 C   0  0
    6.6819  -10.4575    0.0000 C   0  0  1  0  0  0
    7.3484  -10.9429    0.0000 C   0  0  1  0  0  0
    8.1006  -10.6059    0.0000 C   0  0
    8.1862   -9.7875    0.0000 C   0  0  1  0  0  0
    7.5197   -9.3062    0.0000 C   0  0
    6.7676   -9.6391    0.0000 N   0  0
    3.2292  -12.7833    0.0000 C   0  0
    5.0250  -10.9125    0.0000 C   0  0
    5.5958  -10.2208    0.0000 C   0  0
    8.9000   -9.3667    0.0000 C   0  0
    1.0792  -14.8500    0.0000 O   0  0
  7  4  1  0
  3  1  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18  1  1  0
  1 19  1  0
 19 15  2  0
  1  2  1  1
 21  2  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 13 11  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  6
 12  8  1  0
  8 26  1  1
 20  3  1  0
  4  5  1  0
  5  6  1  0
 12 13  1  0
 19 27  1  0
 13 16  1  0
  3 28  1  6
 15 14  1  0
 12 14  1  1
 23 29  1  1
  6  9  1  0
  8  7  1  0
  5 30  1  1
M  END
> <Source_Id>
C10798

> <Synonyms>
Cyclopamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclopamine

> <Canonical_Smiles>
C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C

> <MMDid>
7788

> <Molecular_Formula>
C27H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.313729

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
    7.1501  -11.2931    0.0000 C   0  0  2  0  0  0
    5.7429  -11.2886    0.0000 C   0  0
    5.7291  -12.9085    0.0000 C   0  0  1  0  0  0
    5.0339  -11.6837    0.0000 C   0  0
    5.0270  -12.4954    0.0000 C   0  0  1  0  0  0
    5.7291  -13.7200    0.0000 C   0  0
    4.3299  -12.9016    0.0000 C   0  0  2  0  0  0
    5.0201  -14.1221    0.0000 C   0  0
    4.3264  -13.7132    0.0000 C   0  0  1  0  0  0
    3.6244  -12.4919    0.0000 C   0  0
    4.3230  -12.0900    0.0000 C   0  0
    3.6244  -14.1186    0.0000 C   0  0
    2.9232  -12.9016    0.0000 C   0  0
    2.9232  -13.7132    0.0000 C   0  0  2  0  0  0
    2.2142  -14.1186    0.0000 N   0  0
    6.4241  -13.3209    0.0000 C   0  0
    6.4333  -10.8875    0.0000 C   0  0
    1.5083  -13.7125    0.0000 C   0  0
    3.2125  -14.8167    0.0000 C   0  0
    3.8292  -14.8958    0.0000 C   0  0
    6.4372  -11.6956    0.0000 C   0  0  2  0  0  0
    6.4303  -12.5126    0.0000 C   0  0  1  0  0  0
    7.8493  -12.5245    0.0000 C   0  0
    7.8561  -11.7075    0.0000 C   0  0
    7.1569  -10.4848    0.0000 C   0  0  2  0  0  0
    6.4583  -10.0747    0.0000 C   0  0
    7.8622  -10.0865    0.0000 N   0  0
    8.5566  -10.4965    0.0000 C   0  0
    7.8690   -9.2740    0.0000 C   0  0
 10 13  1  0
 12 14  1  0
 14 15  1  1
  4  5  1  0
  9  8  1  1
 13 14  1  0
 22 16  1  6
  5 11  1  1
 21 17  1  1
 21  2  1  0
 22  3  1  0
 15 18  1  0
 12 19  1  0
  2  4  1  0
 12 20  1  0
  3  5  1  0
  3  6  1  6
  5  7  1  0
 21 22  1  0
 23 24  1  0
  1 24  1  1
  1 21  1  0
 22 23  1  0
  6  8  1  0
  1 25  1  0
  7  9  1  0
 25 26  1  0
  7 10  1  0
 25 27  1  6
  7 11  1  1
 27 28  1  0
  9 12  1  0
 27 29  1  0
M  END
> <Source_Id>
C10799

> <Synonyms>
Cycloprotobuxine C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloprotobuxine C

> <Canonical_Smiles>
CN[C@H]1CC[C@]23C[C@]24CC[C@]5(C)[C@H](CC[C@@]5(C)[C@@H]4CC[C@H]3C1(C)C)[C@H](C)N(C)C

> <MMDid>
7789

> <Molecular_Formula>
C27H48N2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.381748

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -0.0208  -12.0542    0.0000 C   0  0
   -0.0208  -12.8833    0.0000 C   0  0
    0.6995  -13.2958    0.0000 C   0  0
    1.4157  -12.8833    0.0000 C   0  0
    1.4157  -12.0542    0.0000 C   0  0
    0.6995  -11.6375    0.0000 C   0  0
    0.7006  -10.8083    0.0000 O   0  0
   -0.7393  -13.2962    0.0000 O   0  0
    2.1250  -13.2917    0.0000 C   0  0
    2.8417  -12.8792    0.0000 C   0  0
    3.5583  -13.2875    0.0000 C   0  0
    4.2750  -12.8750    0.0000 C   0  0
    4.9917  -13.2833    0.0000 C   0  0
    5.7083  -12.8708    0.0000 C   0  0
    6.4250  -13.2792    0.0000 C   0  0
    7.1417  -12.8667    0.0000 C   0  0
    7.8542  -13.2750    0.0000 C   0  0
    8.5708  -12.8625    0.0000 C   0  0
    9.2875  -13.2708    0.0000 C   0  0
   10.0042  -12.8583    0.0000 C   0  0
   10.7208  -13.2667    0.0000 C   0  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  2  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
M  END
> <Source_Id>
C10800

> <Synonyms>
Grevillol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Grevillol

> <Canonical_Smiles>
CCCCCCCCCCCCCc1cc(O)cc(O)c1

> <MMDid>
7790

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    7.1459  -11.2931    0.0000 C   0  0  2  0  0  0
    5.7387  -11.2886    0.0000 C   0  0
    5.7249  -12.9085    0.0000 C   0  0  1  0  0  0
    5.0297  -11.6837    0.0000 C   0  0
    5.0228  -12.4954    0.0000 C   0  0  1  0  0  0
    5.7249  -13.7200    0.0000 C   0  0
    4.3216  -12.9016    0.0000 C   0  0  2  0  0  0
    5.0159  -14.1221    0.0000 C   0  0
    4.3181  -13.7132    0.0000 C   0  0  1  0  0  0
    3.6203  -12.4919    0.0000 C   0  0
    4.3189  -12.0900    0.0000 C   0  0
    3.6203  -14.1186    0.0000 C   0  0
    2.9149  -12.9016    0.0000 C   0  0
    2.9149  -13.7132    0.0000 C   0  0  2  0  0  0
    2.2100  -14.1186    0.0000 N   0  0
    6.4157  -13.3209    0.0000 C   0  0
    6.4291  -10.8875    0.0000 C   0  0
    1.5041  -13.7125    0.0000 C   0  0
    3.2083  -14.8167    0.0000 C   0  0
    3.8250  -14.8958    0.0000 C   0  0
    6.4330  -11.6956    0.0000 C   0  0  2  0  0  0
    6.4261  -12.5126    0.0000 C   0  0  1  0  0  0
    7.8409  -12.5245    0.0000 C   0  0
    7.8478  -11.7075    0.0000 C   0  0  1  0  0  0
    7.1527  -10.4848    0.0000 C   0  0  2  0  0  0
    6.4542  -10.0747    0.0000 C   0  0
    7.8539  -10.0865    0.0000 N   0  0
    8.5525  -10.4965    0.0000 C   0  0
    7.8607   -9.2782    0.0000 C   0  0
    8.5532  -11.3093    0.0000 O   0  0
 14 15  1  1
  4  5  1  0
  9  8  1  1
 13 14  1  0
 22 16  1  6
  5 11  1  1
 21 17  1  1
 21  2  1  0
 22  3  1  0
 15 18  1  0
 12 19  1  0
  2  4  1  0
 12 20  1  0
  3  5  1  0
  3  6  1  6
  5  7  1  0
  6  8  1  0
 21 22  1  0
 23 24  1  0
  1 24  1  1
  1 21  1  0
 22 23  1  0
  7  9  1  0
  1 25  1  0
  7 10  1  0
 25 26  1  0
  7 11  1  1
 25 27  1  6
  9 12  1  0
 27 28  1  0
 10 13  1  0
 27 29  1  0
 12 14  1  0
 24 30  1  6
M  END
> <Source_Id>
C10801

> <Synonyms>
Cyclovirobuxine C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclovirobuxine C

> <Canonical_Smiles>
CN[C@H]1CC[C@]23C[C@]24CC[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3C1(C)C

> <MMDid>
7791

> <Molecular_Formula>
C27H48N2O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.376663

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
    0.5875  -12.1000    0.0000 C   0  0
    0.5875  -12.9292    0.0000 C   0  0
    1.3037  -13.3417    0.0000 C   0  0
    2.0199  -12.9292    0.0000 C   0  0
    2.0199  -12.1000    0.0000 C   0  0
    1.3037  -11.6833    0.0000 C   0  0
    1.3047  -10.8542    0.0000 O   0  0
   -0.1309  -13.3420    0.0000 O   0  0
    2.7333  -13.3375    0.0000 C   0  0
    3.4500  -12.9250    0.0000 C   0  0
    4.1667  -13.3333    0.0000 C   0  0
    4.8833  -12.9208    0.0000 C   0  0
    5.6000  -13.3292    0.0000 C   0  0
    6.3167  -12.9167    0.0000 C   0  0
    7.0292  -13.3250    0.0000 C   0  0
    7.7458  -12.9125    0.0000 C   0  0
    8.4625  -13.3208    0.0000 C   0  0
    9.1792  -12.9083    0.0000 C   0  0
    9.8958  -13.3167    0.0000 C   0  0
   10.6125  -12.9042    0.0000 C   0  0
   10.6083  -12.0750    0.0000 C   0  0
    9.8876  -11.6619    0.0000 C   0  0
    9.1708  -12.0750    0.0000 C   0  0
    8.4542  -11.6583    0.0000 C   0  0
    7.7375  -12.0750    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  2  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  4  5  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
M  END
> <Source_Id>
C10802

> <Synonyms>
5-(Heptadec-12-enyl)resorcinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(Heptadec-12-enyl)resorcinol

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1

> <MMDid>
7792

> <Molecular_Formula>
C23H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.28718

$$$$

  SciTegic01210910582D

 71 80  0  0  1  0            999 V2000
    8.7983   -7.6807    0.0000 C   0  0  2  0  0  0
    8.0703   -7.2743    0.0000 O   0  0
    8.8188   -8.5119    0.0000 C   0  0  1  0  0  0
    7.3531   -7.7155    0.0000 C   0  0  1  0  0  0
    8.1037   -8.9454    0.0000 C   0  0  2  0  0  0
    9.5458   -8.9101    0.0000 O   0  0
    7.3707   -8.5443    0.0000 C   0  0  1  0  0  0
    6.6255   -7.3232    0.0000 C   0  0
    8.1141   -9.7802    0.0000 O   0  0
    6.6618   -8.9844    0.0000 O   0  0
    6.5991   -6.4784    0.0000 O   0  0
    5.9250   -8.5743    0.0000 C   0  0  1  0  0  0
    5.2139   -8.9997    0.0000 C   0  0  1  0  0  0
    5.9214   -7.7415    0.0000 O   0  0
    4.4831   -8.5857    0.0000 C   0  0  1  0  0  0
    5.2163   -9.8333    0.0000 O   0  0
    5.2127   -7.3256    0.0000 C   0  0  1  0  0  0
    3.7617   -9.0044    0.0000 O   0  0
    4.4875   -7.7416    0.0000 C   0  0  1  0  0  0
    5.2377  -10.6620    0.0000 C   0  0  2  0  0  0
    5.1950   -6.5032    0.0000 C   0  0
    3.0330   -8.5869    0.0000 C   0  0  2  0  0  0
    3.7606   -7.3346    0.0000 O   0  0
    4.5220  -11.0909    0.0000 O   0  0
    5.9630  -11.0680    0.0000 C   0  0  1  0  0  0
    3.0306   -7.7534    0.0000 O   0  0
    2.3188   -9.0076    0.0000 C   0  0  1  0  0  0
    4.5295  -11.9179    0.0000 C   0  0  1  0  0  0
    5.9712  -11.8984    0.0000 C   0  0  2  0  0  0
    6.6818  -10.6362    0.0000 O   0  0
    2.3050   -7.3364    0.0000 C   0  0
    1.5958   -8.5942    0.0000 C   0  0  2  0  0  0
    2.3199   -9.8440    0.0000 O   0  0
    5.2536  -12.3179    0.0000 C   0  0  2  0  0  0
    3.8079  -12.3398    0.0000 C   0  0
    6.6921  -12.3110    0.0000 O   0  0
    1.5811   -7.7593    0.0000 C   0  0  2  0  0  0
    0.8730   -9.0194    0.0000 O   0  0
    5.2681  -13.1527    0.0000 O   0  0
    3.0861  -11.9327    0.0000 O   0  0
    0.8643   -7.3500    0.0000 O   0  0
    9.5145   -7.2493    0.0000 O   0  0
    5.9192   -6.0705    0.0000 O   0  0
   10.2416   -6.0083    0.0000 C   0  0
   10.2416   -6.8250    0.0000 C   0  0  1  0  0  0
   10.9578   -7.2334    0.0000 C   0  0
   10.9578   -5.5916    0.0000 C   0  0
   11.6657   -6.0083    0.0000 C   0  0  1  0  0  0
   11.6580   -6.8250    0.0000 C   0  0  1  0  0  0
   12.3707   -7.2364    0.0000 C   0  0
   13.0870   -6.8353    0.0000 C   0  0
   12.3736   -5.5989    0.0000 C   0  0  2  0  0  0
   13.0870   -6.0120    0.0000 C   0  0  2  0  0  0
   13.0963   -4.3747    0.0000 C   0  0
   12.3887   -4.7719    0.0000 C   0  0
   13.8014   -4.7836    0.0000 C   0  0  1  0  0  0
   13.8002   -5.6095    0.0000 C   0  0  1  0  0  0
   14.5798   -5.8698    0.0000 C   0  0
   14.5843   -4.5418    0.0000 C   0  0  2  0  0  0
   15.0625   -5.2097    0.0000 C   0  0  1  0  0  0
   15.0743   -3.8795    0.0000 C   0  0  1  0  0  0
   15.8512   -4.1354    0.0000 C   0  0  1  0  0  0
   15.8458   -4.9583    0.0000 N   0  0
   16.5509   -5.3724    0.0000 C   0  0
   17.2699   -4.9677    0.0000 C   0  0  2  0  0  0
   17.2753   -4.1448    0.0000 C   0  0
   16.5700   -3.7308    0.0000 C   0  0
   11.6583   -5.1834    0.0000 C   0  0
   13.7958   -3.9667    0.0000 C   0  0
   14.8542   -3.0792    0.0000 C   0  0
   17.9750   -5.3750    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  1
  8 11  1  0
  1 42  1  1
 21 43  1  0
 12 10  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  1
 15 19  1  0
 20 16  1  1
 17 21  1  1
 22 18  1  1
 19 23  1  6
 20 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  6
 26 31  1  0
 27 32  1  0
 27 33  1  6
 28 34  1  0
 28 35  1  1
 29 36  1  1
 31 37  1  0
 32 38  1  1
 34 39  1  6
 35 40  1  0
 37 41  1  6
  5  7  1  0
 17 19  1  0
 29 34  1  0
 32 37  1  0
 49 50  1  1
 50 51  1  0
 53 51  1  6
 52 48  1  0
 52 53  1  0
 53 57  1  0
 56 54  1  0
 54 55  1  0
 52 55  1  1
 56 57  1  0
 57 58  1  1
 60 58  1  1
 59 56  1  1
 48 68  1  1
 44 45  1  0
 45 46  1  0
 59 60  1  0
 56 69  1  1
 60 63  1  0
 62 61  1  0
 61 59  1  0
 61 70  1  6
 46 49  1  0
 48 47  1  0
 65 71  1  6
 47 44  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 62 67  1  6
 48 49  1  0
 45 42  1  1
M  END
> <Source_Id>
C10803

> <Synonyms>
Demissine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demissine

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O
[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7O)N2C1

> <MMDid>
7793

> <Molecular_Formula>
C50H83NO20

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.550849

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   15.9542  -14.8167    0.0000 C   0  0
   15.9542  -15.6458    0.0000 C   0  0
   16.6704  -16.0625    0.0000 C   0  0
   17.3865  -15.6458    0.0000 C   0  0
   17.3865  -14.8167    0.0000 C   0  0
   16.6704  -14.4042    0.0000 C   0  0
   15.2357  -14.4038    0.0000 C   0  0
   16.6714  -13.5750    0.0000 C   0  0
   17.3906  -13.1592    0.0000 O   0  0
   15.9574  -13.1574    0.0000 O   0  0
   15.2362  -13.5746    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  6  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  7 11  1  0
M  END
> <Source_Id>
C10804

> <Synonyms>
2-(Hydroxymethyl)benzoic acid
 2-Hydroxymethylbenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(Hydroxymethyl)benzoic acid

> <Canonical_Smiles>
OCc1ccccc1C(=O)O

> <MMDid>
7794

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
   14.8958  -14.9625    0.0000 C   0  0  2  0  0  0
   14.1791  -14.5458    0.0000 O   0  0
   13.4594  -14.9644    0.0000 C   0  0  1  0  0  0
   13.4605  -15.7954    0.0000 C   0  0  2  0  0  0
   14.1813  -16.2079    0.0000 C   0  0  1  0  0  0
   14.8969  -15.7935    0.0000 C   0  0  1  0  0  0
   18.4666  -14.5500    0.0000 C   0  0  2  0  0  0
   17.7458  -14.9625    0.0000 O   0  0
   17.7411  -15.7915    0.0000 C   0  0  1  0  0  0
   18.4572  -16.2079    0.0000 C   0  0  2  0  0  0
   19.1781  -15.7996    0.0000 C   0  0  1  0  0  0
   19.1828  -14.9706    0.0000 C   0  0  1  0  0  0
   19.1958  -12.4833    0.0000 C   0  0
   19.1916  -13.3125    0.0000 C   0  0
   19.9082  -13.7286    0.0000 C   0  0
   20.6247  -13.3197    0.0000 C   0  0
   20.6289  -12.4905    0.0000 C   0  0
   19.9165  -12.0702    0.0000 C   0  0
   14.8958  -12.4750    0.0000 C   0  0
   14.8958  -13.3041    0.0000 C   0  0
   15.6162  -13.7166    0.0000 C   0  0
   16.3323  -13.3041    0.0000 C   0  0
   16.3323  -12.4750    0.0000 C   0  0
   15.6162  -12.0583    0.0000 C   0  0
   17.0458  -12.0625    0.0000 C   0  0
   17.7625  -12.4791    0.0000 O   0  0
   18.4791  -12.0666    0.0000 C   0  0
   15.6172  -11.2291    0.0000 O   0  0
   17.0468  -11.2333    0.0000 O   0  0
   18.4709  -13.7214    0.0000 O   0  0
   17.0513  -13.7161    0.0000 O   0  0
   17.7696  -13.3031    0.0000 C   0  0
   15.6172  -14.5458    0.0000 O   0  0
   17.0201  -16.1999    0.0000 C   0  0
   12.7402  -14.5487    0.0000 C   0  0
   14.1824  -17.0371    0.0000 O   0  0
   12.7424  -16.2089    0.0000 O   0  0
   15.6161  -16.2051    0.0000 O   0  0
   18.4525  -17.0371    0.0000 O   0  0
   19.8943  -16.2162    0.0000 O   0  0
   19.9037  -14.5580    0.0000 O   0  0
   17.0125  -17.0250    0.0000 O   0  0
   12.0221  -14.9663    0.0000 O   0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 12  7  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
  1  2  1  0
 24 28  1  0
  2  3  1  0
 25 29  2  0
  3  4  1  0
 14 30  1  0
  7 30  1  1
  4  5  1  0
 22 31  1  0
 13 14  2  0
 31 32  1  0
 14 15  1  0
 21 33  1  0
  1 33  1  1
 15 16  2  0
  9 34  1  1
 16 17  1  0
  3 35  1  1
 17 18  2  0
  5 36  1  1
 18 13  1  0
  4 37  1  6
  5  6  1  0
  6 38  1  6
  7  8  1  0
 10 39  1  6
  8  9  1  0
 11 40  1  1
  9 10  1  0
 12 41  1  6
 10 11  1  0
 34 42  1  0
 11 12  1  0
 35 43  1  0
M  END
> <Source_Id>
C10805

> <Synonyms>
Leiocarposide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leiocarposide

> <Canonical_Smiles>
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc3ccccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
7795

> <Molecular_Formula>
C27H34O16

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.18469

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    5.6970  -11.0095    0.0000 C   0  0
    5.6832  -12.6168    0.0000 C   0  0  1  0  0  0
    4.9964  -11.4046    0.0000 C   0  0
    4.9895  -12.2080    0.0000 C   0  0  2  0  0  0
    5.6832  -13.4201    0.0000 C   0  0
    4.2966  -12.6099    0.0000 C   0  0  2  0  0  0
    4.9826  -13.8180    0.0000 C   0  0
    4.2931  -13.4133    0.0000 C   0  0  1  0  0  0
    3.5994  -12.2045    0.0000 C   0  0
    4.2897  -11.8067    0.0000 C   0  0
    3.5994  -13.8145    0.0000 C   0  0
    2.9024  -12.6099    0.0000 C   0  0
    2.9024  -13.4133    0.0000 C   0  0  1  0  0  0
    2.2059  -13.8145    0.0000 N   0  0
    6.3833  -10.6125    0.0000 C   0  0
    6.3872  -11.4164    0.0000 C   0  0  1  0  0  0
    6.3803  -12.2252    0.0000 C   0  0  1  0  0  0
    7.7827  -12.2371    0.0000 C   0  0
    7.7895  -11.4242    0.0000 C   0  0
    7.0918  -11.0139    0.0000 C   0  0  2  0  0  0
    7.0986  -10.2139    0.0000 C   0  0
    7.7956   -9.8198    0.0000 O   0  0
    6.4084   -9.8080    0.0000 C   0  0
  8 11  1  1
  9 12  1  0
 11 13  1  0
 13 14  1  6
  4  3  1  1
  7  8  1  0
 12 13  1  0
 16 15  1  1
 16  1  1  0
 17  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  4  6  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 17 18  1  1
  5  7  1  0
 20 21  1  1
  6  8  1  0
 21 22  2  0
  6  9  1  0
 21 23  1  0
  6 10  1  1
M  END
> <Source_Id>
C10806

> <Synonyms>
Funtumine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Funtumine

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
7796

> <Molecular_Formula>
C21H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.271864

$$$$

  SciTegic01210910582D

 36 42  0  0  1  0            999 V2000
    6.3703  -13.2750    0.0000 C   0  0  1  0  0  0
    6.3703  -11.7709    0.0000 C   0  0  1  0  0  0
    7.0181  -12.1488    0.0000 C   0  0  1  0  0  0
    7.6705  -11.7791    0.0000 C   0  0  1  0  0  0
    6.3751  -11.0229    0.0000 C   0  0
    7.0275  -10.6490    0.0000 N   0  0
    7.6771  -11.0327    0.0000 C   0  0  1  0  0  0
    8.3319  -10.6537    0.0000 C   0  0
    8.3370   -9.9035    0.0000 C   0  0
    7.6874   -9.5239    0.0000 C   0  0  1  0  0  0
    7.0327   -9.8988    0.0000 C   0  0
    5.7167  -13.6500    0.0000 O   0  0
    6.3667  -14.0250    0.0000 O   0  0
    7.6625  -13.2708    0.0000 O   0  0
    8.3292  -12.2542    0.0000 O   0  0
    7.0065  -12.8971    0.0000 C   0  0  1  0  0  0
    8.3750  -11.3583    0.0000 C   0  0
    7.6791   -8.7709    0.0000 C   0  0
    5.7208  -12.9000    0.0000 C   0  0  2  0  0  0
    5.7191  -12.1456    0.0000 C   0  0  1  0  0  0
    5.0016  -11.9144    0.0000 C   0  0
    5.0044  -13.1304    0.0000 C   0  0  1  0  0  0
    4.5640  -12.5242    0.0000 C   0  0  1  0  0  0
    3.9537  -13.8951    0.0000 C   0  0
    4.7014  -13.8158    0.0000 C   0  0  1  0  0  0
    3.5133  -13.2889    0.0000 C   0  0  1  0  0  0
    3.8227  -12.6083    0.0000 C   0  0  2  0  0  0
    3.3875  -12.0027    0.0000 C   0  0
    2.6472  -12.0777    0.0000 C   0  0
    2.3378  -12.7542    0.0000 C   0  0  1  0  0  0
    2.7729  -13.3598    0.0000 C   0  0  1  0  0  0
    5.1376  -14.4220    0.0000 O   0  0
    4.2424  -11.9274    0.0000 C   0  0
    2.8094  -15.1196    0.0000 O   0  0
    2.2769  -14.0944    0.0000 O   0  0
    1.5974  -12.8292    0.0000 O   0  0
  6  5  1  0
  4 15  1  1
  2  5  1  6
  4 17  1  6
 10 18  1  1
  6  7  1  0
  7  8  1  1
 19 20  1  0
 20 21  1  1
 21 23  1  0
 22 19  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 22 23  1  0
 23 27  1  0
 26 24  1  6
 24 25  1  0
 25 22  1  0
 19  1  1  0
  1 16  1  0
  2 20  1  0
  3 16  1  1
 19 12  1  6
  1 13  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
  2  3  1  0
 25 32  1  6
 27 33  1  1
  3  4  1  0
 23 34  1  6
 16 14  1  1
 31 34  1  6
  4  7  1  0
 31 35  1  1
 30 36  1  1
M  END
> <Source_Id>
C10807

> <Synonyms>
Germine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Germine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@]56O[C@]7(O)[C@@H](O)CC[C@@]5(C)[C@@H]7C[C@@H](O)[C@H]6[C@]4(O)[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)O

> <MMDid>
7797

> <Molecular_Formula>
C27H43NO8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.298869

$$$$

  SciTegic01210910582D

 31 36  0  0  1  0            999 V2000
    4.9987  -13.3459    0.0000 C   0  0  1  0  0  0
    6.4787  -13.5000    0.0000 C   0  0
    6.4787  -11.8750    0.0000 C   0  0  1  0  0  0
    7.1764  -12.2822    0.0000 C   0  0  2  0  0  0
    7.8789  -11.8832    0.0000 C   0  0  1  0  0  0
    6.4835  -11.0646    0.0000 C   0  0
    7.1859  -10.6615    0.0000 N   0  0
    7.8855  -11.0743    0.0000 C   0  0  1  0  0  0
    8.5944  -10.6703    0.0000 C   0  0
    8.5995   -9.8576    0.0000 C   0  0
    7.8957   -9.4490    0.0000 C   0  0  1  0  0  0
    7.1910   -9.8488    0.0000 C   0  0
    8.5042  -12.5084    0.0000 O   0  0
    7.1648  -13.0887    0.0000 C   0  0
    8.6667  -11.5958    0.0000 C   0  0
    7.8875   -8.6333    0.0000 C   0  0
    5.7708  -13.0916    0.0000 C   0  0  2  0  0  0
    5.7689  -12.2789    0.0000 C   0  0  1  0  0  0
    4.9956  -12.0324    0.0000 C   0  0
    4.5192  -12.6925    0.0000 C   0  0  2  0  0  0
    3.8639  -14.1723    0.0000 C   0  0
    4.6690  -14.0858    0.0000 C   0  0
    3.3886  -13.5189    0.0000 C   0  0  2  0  0  0
    3.7140  -12.7837    0.0000 C   0  0  2  0  0  0
    3.2426  -12.1327    0.0000 C   0  0
    2.4417  -12.2170    0.0000 C   0  0
    2.1121  -12.9523    0.0000 C   0  0  1  0  0  0
    2.5877  -13.6032    0.0000 C   0  0
    4.1062  -11.9748    0.0000 C   0  0
    1.2958  -13.0382    0.0000 O   0  0
    3.5339  -14.9224    0.0000 O   0  0
  4  5  1  0
  5  8  1  0
 11 16  1  1
  7  6  1  0
  3  6  1  6
  7  8  1  0
 17 18  1  0
 18 19  1  1
 20 19  1  1
  1 17  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 20  1  0
 20 24  1  0
 23 21  1  0
 21 22  1  0
  1 22  1  6
 12  7  1  0
 17  2  1  1
  2 14  1  0
  3 18  1  0
  4 14  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  1
 24 29  1  1
  5 13  1  1
  3  4  1  0
 27 30  1  1
  5 15  1  6
 21 31  2  0
M  END
> <Source_Id>
C10808

> <Synonyms>
Imperialine
 Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-
 Kashmirine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imperialine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@@H](O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O

> <MMDid>
7798

> <Molecular_Formula>
C27H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.324294

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   -0.7375  -12.0542    0.0000 C   0  0
   -0.7375  -12.8833    0.0000 C   0  0
   -0.0171  -13.2958    0.0000 C   0  0
    0.6990  -12.8833    0.0000 C   0  0
    0.6990  -12.0542    0.0000 C   0  0
   -0.0171  -11.6375    0.0000 C   0  0
   -0.0161  -10.8083    0.0000 O   0  0
   -1.4559  -13.2962    0.0000 O   0  0
    1.4125  -13.2917    0.0000 C   0  0
    2.1250  -12.8792    0.0000 C   0  0
    2.8417  -13.2875    0.0000 C   0  0
    3.5583  -12.8750    0.0000 C   0  0
    4.2750  -13.2833    0.0000 C   0  0
    4.9917  -12.8708    0.0000 C   0  0
    5.7083  -13.2792    0.0000 C   0  0
    6.4250  -12.8667    0.0000 C   0  0
    7.1417  -13.2750    0.0000 C   0  0
    7.8542  -12.8625    0.0000 C   0  0
    8.5708  -13.2708    0.0000 C   0  0
    9.2875  -12.8583    0.0000 C   0  0
   10.0042  -13.2667    0.0000 C   0  0
   10.7208  -12.8542    0.0000 C   0  0
   11.4375  -13.2625    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  2  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
  3  4  2  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
M  END
> <Source_Id>
C10809

> <Synonyms>
5-Pentadecylresorcinol
 Cardol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Pentadecylresorcinol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCc1cc(O)cc(O)c1

> <MMDid>
7799

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.4011  -11.5886    0.0000 C   0  0
    5.3873  -13.2002    0.0000 C   0  0  1  0  0  0
    4.6964  -11.9795    0.0000 C   0  0
    4.6895  -12.7871    0.0000 C   0  0  2  0  0  0
    5.3873  -14.0075    0.0000 C   0  0
    3.9925  -13.1933    0.0000 C   0  0  2  0  0  0
    4.6826  -14.4096    0.0000 C   0  0
    3.9890  -14.0007    0.0000 C   0  0
    3.2953  -12.7836    0.0000 C   0  0
    3.9856  -12.3858    0.0000 C   0  0
    3.2953  -14.4061    0.0000 C   0  0
    2.5940  -13.1933    0.0000 C   0  0
    2.5940  -14.0007    0.0000 C   0  0  2  0  0  0
    1.8892  -14.4061    0.0000 O   0  0
    6.0917  -11.1875    0.0000 C   0  0
    6.0955  -11.9915    0.0000 C   0  0  1  0  0  0
    6.0887  -12.8043    0.0000 C   0  0  1  0  0  0
    7.4951  -12.8161    0.0000 C   0  0
    7.5020  -12.0033    0.0000 C   0  0
    6.8001  -11.5930    0.0000 C   0  0  2  0  0  0
    6.8068  -10.7889    0.0000 C   0  0  1  0  0  0
    7.5080  -10.3906    0.0000 N   0  0
    6.1166  -10.3789    0.0000 C   0  0
    8.2024  -10.7964    0.0000 C   0  0
    7.5148   -9.5865    0.0000 C   0  0
 11 13  1  0
 13 14  1  1
  4  3  1  1
  7  8  2  0
 12 13  1  0
 16 15  1  1
 16  1  1  0
 17  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  4  6  1  0
 16 17  1  0
 18 19  1  0
 20 19  1  1
 20 16  1  0
 17 18  1  1
  5  7  1  0
 20 21  1  0
  6  8  1  0
 21 22  1  6
  6  9  1  0
 21 23  1  0
  6 10  1  1
 22 24  1  0
  8 11  1  0
 22 25  1  0
  9 12  1  0
M  END
> <Source_Id>
C10810

> <Synonyms>
Irehine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irehine

> <Canonical_Smiles>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C

> <MMDid>
7800

> <Molecular_Formula>
C23H39NO

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.303164

$$$$

  SciTegic01210910582D

 31 36  0  0  1  0            999 V2000
    6.2680  -11.7251    0.0000 C   0  0  1  0  0  0
    7.0932  -11.7247    0.0000 O   0  0
    6.0139  -10.9445    0.0000 C   0  0  1  0  0  0
    1.8000  -13.6125    0.0000 C   0  0
    1.8000  -14.4417    0.0000 C   0  0  1  0  0  0
    2.5204  -14.8542    0.0000 C   0  0
    2.5204  -13.1958    0.0000 C   0  0
    3.2365  -13.6125    0.0000 C   0  0  1  0  0  0
    3.2330  -14.4417    0.0000 C   0  0
    3.9499  -14.8572    0.0000 C   0  0
    4.6703  -14.4478    0.0000 C   0  0
    3.9569  -13.1989    0.0000 C   0  0  2  0  0  0
    4.6768  -13.6189    0.0000 C   0  0  2  0  0  0
    4.1312  -12.3856    0.0000 C   0  0
    4.9587  -12.3013    0.0000 C   0  0
    5.2898  -13.0591    0.0000 C   0  0  1  0  0  0
    6.1122  -13.1491    0.0000 C   0  0
    6.6034  -12.4814    0.0000 C   0  0
    5.4458  -11.6336    0.0000 C   0  0
    6.6819  -10.4575    0.0000 C   0  0  1  0  0  0
    7.3484  -10.9429    0.0000 C   0  0  1  0  0  0
    8.1006  -10.6059    0.0000 C   0  0
    8.1862   -9.7875    0.0000 C   0  0  1  0  0  0
    7.5197   -9.3062    0.0000 C   0  0
    6.7676   -9.6391    0.0000 N   0  0
    3.2292  -12.7833    0.0000 C   0  0
    5.0250  -10.9125    0.0000 C   0  0
    5.5958  -10.2208    0.0000 C   0  0
    8.9000   -9.3667    0.0000 C   0  0
    1.0792  -14.8500    0.0000 O   0  0
    3.5375  -11.7958    0.0000 O   0  0
  3  1  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18  1  1  0
  1 19  1  0
 19 15  2  0
  1  2  1  1
 21  2  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 13 11  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  6
 12  8  1  0
  8 26  1  1
 20  3  1  0
  4  5  1  0
  5  6  1  0
 12 13  1  0
 19 27  1  0
 13 16  1  0
  3 28  1  6
 15 14  1  0
 12 14  1  1
 23 29  1  1
  6  9  1  0
  8  7  1  0
  5 30  1  1
  7  4  1  0
 14 31  2  0
M  END
> <Source_Id>
C10811

> <Synonyms>
Jervine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jervine

> <Canonical_Smiles>
C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C(=O)C4=C3C)[C@@H]2C

> <MMDid>
7801

> <Molecular_Formula>
C27H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.292994

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   11.0415   -5.0280    0.0000 C   0  0
   12.4644   -4.1937    0.0000 C   0  0
   11.7470   -3.7862    0.0000 C   0  0
   11.0367   -4.2015    0.0000 C   0  0
   12.4713   -5.0166    0.0000 C   0  0
   11.7596   -5.4373    0.0000 C   0  0
   11.9398   -6.2442    0.0000 O   0  0
   12.7628   -6.3221    0.0000 C   0  0
   13.0913   -5.5634    0.0000 O   0  0
   11.7419   -2.9612    0.0000 C   0  0
   11.0248   -2.5532    0.0000 O   0  0
  1  6  1  0
  5  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  3 10  1  0
 10 11  2  0
M  END
> <Source_Id>
C10812

> <Synonyms>
Piperonal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperonal

> <Canonical_Smiles>
O=Cc1ccc2OCOc2c1

> <MMDid>
7802

> <Molecular_Formula>
C8H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.031695

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    5.7429  -11.2678    0.0000 C   0  0
    5.7291  -12.8877    0.0000 C   0  0  1  0  0  0
    5.0339  -11.6629    0.0000 C   0  0
    5.0270  -12.4746    0.0000 C   0  0  2  0  0  0
    5.7291  -13.6992    0.0000 C   0  0
    4.3299  -12.8808    0.0000 C   0  0  2  0  0  0
    5.0201  -14.1013    0.0000 C   0  0
    4.3264  -13.6924    0.0000 C   0  0
    3.6244  -12.4711    0.0000 C   0  0
    4.3230  -12.0691    0.0000 C   0  0
    3.6244  -14.0978    0.0000 C   0  0
    2.9232  -12.8808    0.0000 C   0  0
    2.9232  -13.6924    0.0000 C   0  0  2  0  0  0
    2.2142  -14.0978    0.0000 N   0  0
    6.4333  -10.8666    0.0000 C   0  0
    2.2083  -14.9042    0.0000 C   0  0
    1.5083  -13.6917    0.0000 C   0  0
    6.4372  -11.6748    0.0000 C   0  0  1  0  0  0
    6.4303  -12.4918    0.0000 C   0  0  1  0  0  0
    7.8493  -12.5037    0.0000 C   0  0
    7.8561  -11.6867    0.0000 C   0  0
    7.1501  -11.2722    0.0000 C   0  0  2  0  0  0
    7.1569  -10.4639    0.0000 C   0  0  1  0  0  0
    7.8622  -10.0657    0.0000 N   0  0
    6.4583  -10.0539    0.0000 C   0  0
    8.5566  -10.4757    0.0000 C   0  0
    7.8690   -9.2574    0.0000 C   0  0
 13 14  1  1
  4  3  1  1
  7  8  2  0
 12 13  1  0
 18 15  1  1
 18  1  1  0
 19  2  1  0
 14 16  1  0
  1  3  1  0
 14 17  1  0
  2  4  1  0
  2  5  1  6
  4  6  1  0
  5  7  1  0
 18 19  1  0
 20 21  1  0
 22 21  1  1
 22 18  1  0
 19 20  1  1
  6  8  1  0
 22 23  1  0
  6  9  1  0
 23 24  1  6
  6 10  1  1
  8 11  1  0
 23 25  1  0
  9 12  1  0
 24 26  1  0
 11 13  1  0
 24 27  1  0
M  END
> <Source_Id>
C10813

> <Synonyms>
Kurchessine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kurchessine

> <Canonical_Smiles>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C

> <MMDid>
7803

> <Molecular_Formula>
C25H44N2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.350448

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    6.8365  -11.4225    0.0000 C   0  0  1  0  0  0
    6.8262  -12.2543    0.0000 C   0  0  2  0  0  0
    7.6268  -11.1811    0.0000 C   0  0  2  0  0  0
    6.1220  -11.0053    0.0000 C   0  0
    6.3641  -10.7426    0.0000 C   0  0
    6.1082  -12.6585    0.0000 C   0  0  1  0  0  0
    7.6130  -12.5240    0.0000 C   0  0
    8.1103  -11.8543    0.0000 C   0  0
    7.6406  -10.3529    0.0000 C   0  0  1  0  0  0
    5.4005  -11.4087    0.0000 C   0  0
    6.8572  -10.0839    0.0000 O   0  0
    5.3936  -12.2371    0.0000 C   0  0  2  0  0  0
    6.1082  -13.4867    0.0000 C   0  0
    8.3207   -9.8728    0.0000 C   0  0
    4.6799  -12.6516    0.0000 C   0  0  2  0  0  0
    5.3867  -13.8971    0.0000 C   0  0
    4.6764  -13.4799    0.0000 C   0  0
    3.9620  -12.2336    0.0000 C   0  0
    4.6730  -11.8233    0.0000 C   0  0
    3.9620  -13.8936    0.0000 C   0  0
    3.2440  -12.6516    0.0000 C   0  0
    3.2440  -13.4799    0.0000 C   0  0  2  0  0  0
    2.5225  -13.8936    0.0000 N   0  0
    1.8046  -13.4799    0.0000 C   0  0
    5.5625  -10.5250    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  1
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  6
  9 14  1  1
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  1  0
 15 19  1  1
 17 20  1  0
 18 21  1  0
 20 22  1  0
 22 23  1  1
 23 24  1  0
  7  8  1  0
  9 11  1  0
 12 10  1  1
 16 17  2  0
 21 22  1  0
  1  2  1  0
  5 25  2  0
M  END
> <Source_Id>
C10814

> <Synonyms>
Paravallarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paravallarine

> <Canonical_Smiles>
CN[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)OC5=O

> <MMDid>
7804

> <Molecular_Formula>
C22H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.251129

$$$$

  SciTegic01210910582D

 56 62  0  0  1  0            999 V2000
    2.8668  -12.6156    0.0000 O   0  0
    3.6376  -12.2323    0.0000 C   0  0  2  0  0  0
    4.0361  -12.9328    0.0000 C   0  0  2  0  0  0
    3.4204  -13.5050    0.0000 O   0  0
    5.7943  -15.3391    0.0000 O   0  0
    6.4921  -14.9349    0.0000 C   0  0
    7.7203  -12.8458    0.0000 C   0  0  1  0  0  0
    7.7203  -11.3125    0.0000 C   0  0  1  0  0  0
    8.3848  -11.6989    0.0000 C   0  0  1  0  0  0
    9.0497  -11.3207    0.0000 C   0  0  1  0  0  0
    7.7292  -10.5479    0.0000 C   0  0
    8.3943  -10.1657    0.0000 N   0  0
    9.0563  -10.5577    0.0000 C   0  0  1  0  0  0
    9.7235  -10.1704    0.0000 C   0  0
    9.7286   -9.4076    0.0000 C   0  0
    9.0666   -9.0156    0.0000 C   0  0  1  0  0  0
    8.3994   -9.4029    0.0000 C   0  0
    7.0500  -13.2250    0.0000 O   0  0
    7.7125  -13.6125    0.0000 O   0  0
    9.7042  -11.8417    0.0000 O   0  0
    8.3690  -12.4596    0.0000 C   0  0  1  0  0  0
    9.7875  -10.9875    0.0000 C   0  0
    9.0583   -8.2459    0.0000 C   0  0
    9.0375  -12.8458    0.0000 O   0  0
    7.0542  -12.4625    0.0000 C   0  0  2  0  0  0
    7.0523  -11.6956    0.0000 C   0  0  1  0  0  0
    6.3233  -11.4581    0.0000 C   0  0
    6.3264  -12.7036    0.0000 C   0  0  1  0  0  0
    5.8737  -12.0783    0.0000 C   0  0  1  0  0  0
    5.2467  -13.4813    0.0000 C   0  0  1  0  0  0
    6.0129  -13.4009    0.0000 C   0  0  1  0  0  0
    4.7982  -12.8601    0.0000 C   0  0  1  0  0  0
    5.1148  -12.1603    0.0000 C   0  0  2  0  0  0
    4.6693  -11.5374    0.0000 C   0  0
    3.9030  -11.6100    0.0000 C   0  0
    6.4837  -14.0529    0.0000 O   0  0
    7.1877  -15.3357    0.0000 C   0  0
    8.1979  -14.2404    0.0000 C   0  0
    7.7106  -14.8569    0.0000 O   0  0
    9.0020  -14.2460    0.0000 C   0  0  2  0  0  0
    9.4013  -14.9466    0.0000 C   0  0
    9.4111  -13.5510    0.0000 C   0  0
   10.2152  -13.5567    0.0000 C   0  0
    5.2676  -14.2800    0.0000 O   0  0
    4.9011  -14.8933    0.0000 C   0  0
    4.0595  -15.0622    0.0000 C   0  0
    5.1053  -15.6254    0.0000 O   0  0
    4.2703  -14.4299    0.0000 O   0  0
    5.4717  -11.4757    0.0000 C   0  0
    1.4000  -12.5250    0.0000 C   0  0  2  0  0  0
    2.0936  -12.1208    0.0000 C   0  0
    2.0936  -11.3167    0.0000 O   0  0
    0.7022  -12.1208    0.0000 C   0  0
    0.0044  -12.5250    0.0000 C   0  0
    1.8083  -13.2667    0.0000 O   0  0
    0.8323  -13.1864    0.0000 C   0  0
 27 29  1  0
 28 25  1  6
  2  1  1  1
  8 26  1  0
  9 21  1  1
 25 18  1  6
 28 29  1  0
 29 33  1  0
 32 30  1  6
 30 31  1  0
 31 28  1  0
  7 19  1  6
 21 24  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  2  1  0
  3 32  1  0
  8  9  1  0
 31 36  1  6
 36  6  1  0
  9 10  1  0
  6 37  1  0
 10 20  1  1
 19 38  1  0
 10 13  1  0
 38 39  2  0
 12 11  1  0
 38 40  1  0
 10 22  1  6
 40 41  1  1
  8 11  1  6
 40 42  1  0
 42 43  1  0
 16 23  1  1
 30 44  1  6
 12 13  1  0
 44 45  1  0
 13 14  1  1
 45 46  1  0
 14 15  1  0
 45 47  2  0
 15 16  1  0
 29 48  1  6
 16 17  1  0
  3 48  1  6
 17 12  1  0
 33 49  1  1
  3  2  1  0
 25  7  1  0
  7 21  1  0
 50 51  1  0
 51  1  1  0
 51 52  2  0
  5  6  2  0
 50 53  1  0
  3  4  1  1
 53 54  1  0
 25 26  1  0
 50 55  1  1
 26 27  1  1
 50 56  1  6
M  END
> <Source_Id>
C10815

> <Synonyms>
Protoveratrine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protoveratrine A

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]4C[C@]56O[C@]7(O)[C@H](CC[C@@]5(C)[C@@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]6[C@]14O)OC(=O)[C@@](C)(O)CC

> <MMDid>
7805

> <Molecular_Formula>
C41H63NO14

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.424859

$$$$

  SciTegic01210910582D

 57 63  0  0  1  0            999 V2000
   13.4252  -15.5989    0.0000 O   0  0
   14.1960  -15.2156    0.0000 C   0  0  2  0  0  0
   14.5945  -15.9161    0.0000 C   0  0  2  0  0  0
   13.9788  -16.4883    0.0000 O   0  0
   16.3527  -18.3224    0.0000 O   0  0
   17.0505  -17.9182    0.0000 C   0  0
   18.2787  -15.8291    0.0000 C   0  0  1  0  0  0
   18.2787  -14.2958    0.0000 C   0  0  1  0  0  0
   18.9432  -14.6822    0.0000 C   0  0  1  0  0  0
   19.6081  -14.3040    0.0000 C   0  0  1  0  0  0
   18.2876  -13.5312    0.0000 C   0  0
   18.9527  -13.1490    0.0000 N   0  0
   19.6147  -13.5410    0.0000 C   0  0  1  0  0  0
   20.2819  -13.1537    0.0000 C   0  0
   20.2870  -12.3909    0.0000 C   0  0
   19.6250  -11.9989    0.0000 C   0  0  1  0  0  0
   18.9578  -12.3862    0.0000 C   0  0
   17.6084  -16.2083    0.0000 O   0  0
   18.2709  -16.5958    0.0000 O   0  0
   20.2626  -14.8250    0.0000 O   0  0
   18.9274  -15.4429    0.0000 C   0  0  1  0  0  0
   20.3459  -13.9708    0.0000 C   0  0
   19.6167  -11.2292    0.0000 C   0  0
   19.5959  -15.8291    0.0000 O   0  0
   17.6126  -15.4458    0.0000 C   0  0  2  0  0  0
   17.6107  -14.6789    0.0000 C   0  0  1  0  0  0
   16.8817  -14.4414    0.0000 C   0  0
   16.8848  -15.6869    0.0000 C   0  0  1  0  0  0
   16.4321  -15.0616    0.0000 C   0  0  1  0  0  0
   15.8051  -16.4646    0.0000 C   0  0  1  0  0  0
   16.5713  -16.3842    0.0000 C   0  0  1  0  0  0
   15.3566  -15.8434    0.0000 C   0  0  1  0  0  0
   15.6732  -15.1436    0.0000 C   0  0  2  0  0  0
   15.2277  -14.5207    0.0000 C   0  0
   14.4614  -14.5933    0.0000 C   0  0
   17.0421  -17.0362    0.0000 O   0  0
   17.7461  -18.3190    0.0000 C   0  0
   18.7563  -17.2237    0.0000 C   0  0
   18.2690  -17.8402    0.0000 O   0  0
   19.5604  -17.2293    0.0000 C   0  0  2  0  0  0
   19.9597  -17.9299    0.0000 C   0  0
   19.9695  -16.5343    0.0000 C   0  0
   20.7736  -16.5400    0.0000 C   0  0
   15.8260  -17.2633    0.0000 O   0  0
   15.4595  -17.8766    0.0000 C   0  0
   14.6179  -18.0455    0.0000 C   0  0
   15.6637  -18.6087    0.0000 O   0  0
   14.8287  -17.4132    0.0000 O   0  0
   16.0301  -14.4590    0.0000 C   0  0
   11.9584  -15.5083    0.0000 C   0  0  2  0  0  0
   12.6520  -15.1041    0.0000 C   0  0
   12.6520  -14.3000    0.0000 O   0  0
   11.2606  -15.1041    0.0000 C   0  0  1  0  0  0
   10.5628  -15.5083    0.0000 C   0  0
   12.3667  -16.2500    0.0000 O   0  0
   11.3907  -16.1697    0.0000 C   0  0
   11.2606  -14.2791    0.0000 O   0  0
 27 29  1  0
 28 25  1  6
  2  1  1  1
  8 26  1  0
  9 21  1  1
 25 18  1  6
 28 29  1  0
 29 33  1  0
 32 30  1  6
 30 31  1  0
 31 28  1  0
  7 19  1  6
 21 24  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  2  1  0
  3 32  1  0
  8  9  1  0
 31 36  1  6
 36  6  1  0
  9 10  1  0
  6 37  1  0
 10 20  1  1
 19 38  1  0
 10 13  1  0
 38 39  2  0
 12 11  1  0
 38 40  1  0
 10 22  1  6
 40 41  1  1
  8 11  1  6
 40 42  1  0
 42 43  1  0
 16 23  1  1
 30 44  1  6
 12 13  1  0
 44 45  1  0
 13 14  1  1
 45 46  1  0
 14 15  1  0
 45 47  2  0
 15 16  1  0
 29 48  1  6
 16 17  1  0
  3 48  1  6
 17 12  1  0
 33 49  1  1
  3  2  1  0
 25  7  1  0
  7 21  1  0
 50 51  1  0
 51  1  1  0
 51 52  2  0
  5  6  2  0
 50 53  1  0
  3  4  1  1
 53 54  1  0
 25 26  1  0
 50 55  1  1
 26 27  1  1
 50 56  1  6
 53 57  1  1
M  END
> <Source_Id>
C10816

> <Synonyms>
Protoveratrine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protoveratrine B

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]4C[C@]56O[C@]7(O)[C@H](CC[C@@]5(C)[C@@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]6[C@]14O)OC(=O)[C@@](C)(O)[C@@H](C)O

> <MMDid>
7806

> <Molecular_Formula>
C41H63NO15

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.419774

$$$$

  SciTegic01210910582D

 37 43  0  0  1  0            999 V2000
    6.8749  -13.7431    0.0000 C   0  0  2  0  0  0
    6.4329  -13.1294    0.0000 C   0  0  1  0  0  0
    5.6786  -13.2046    0.0000 C   0  0  2  0  0  0
    6.8749  -12.5124    0.0000 C   0  0
    4.9656  -15.4057    0.0000 O   0  0
    7.5982  -13.5066    0.0000 C   0  0  1  0  0  0
    6.5701  -14.4319    0.0000 C   0  0  1  0  0  0
    5.3669  -13.9003    0.0000 C   0  0  1  0  0  0
    5.2297  -12.5951    0.0000 C   0  0
    7.5982  -12.7523    0.0000 C   0  0  2  0  0  0
    4.6195  -13.9796    0.0000 C   0  0  1  0  0  0
    8.2566  -13.8872    0.0000 C   0  0  2  0  0  0
    7.5820  -14.3143    0.0000 O   0  0
    5.8124  -14.5139    0.0000 C   0  0  1  0  0  0
    4.4796  -12.6806    0.0000 C   0  0
    8.2566  -12.3648    0.0000 C   0  0  1  0  0  0
    4.1741  -13.3659    0.0000 C   0  0  2  0  0  0
    8.9040  -13.5066    0.0000 C   0  0  1  0  0  0
    8.9040  -12.7523    0.0000 C   0  0  2  0  0  0
    8.2566  -11.6215    0.0000 C   0  0
    9.5589  -13.9102    0.0000 O   0  0
    9.5583  -12.3648    0.0000 C   0  0  1  0  0  0
    8.9040  -11.2410    0.0000 N   0  0
    9.5583  -11.6215    0.0000 C   0  0  1  0  0  0
   10.3609  -12.7936    0.0000 O   0  0
    8.9040  -10.4763    0.0000 C   0  0
   10.2237  -11.2410    0.0000 C   0  0
    9.5583  -10.1102    0.0000 C   0  0  2  0  0  0
   10.2237  -10.4763    0.0000 C   0  0
    9.5608   -9.3554    0.0000 C   0  0
   10.3234  -11.8967    0.0000 C   0  0
    8.2585  -14.6831    0.0000 O   0  0
    7.1810  -15.0418    0.0000 O   0  0
    5.8083  -15.3645    0.0000 O   0  0
    3.3121  -13.7121    0.0000 O   0  0
    4.1991  -14.6765    0.0000 O   0  0
    6.0100  -12.5439    0.0000 C   0  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 19 16  1  1
 16 20  1  6
 18 21  1  1
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  0
 24 27  1  1
 26 28  1  0
 27 29  1  0
  6 10  1  0
  8 11  1  6
  8 14  1  0
 15 17  1  0
 18 19  1  0
 23 24  1  0
 28 29  1  0
 28 30  1  1
  1  2  1  6
 22 31  1  6
  2  3  1  0
  2  4  1  0
  2  5  1  6
 12 32  1  6
  1  6  1  0
  1  7  1  0
  7 33  1  6
  3  8  1  0
 14 34  1  6
  3  9  1  0
 17 35  1  1
 10  4  1  1
 11 36  1  1
 11  5  1  6
  6 12  1  0
  3 37  1  1
M  END
> <Source_Id>
C10817

> <Synonyms>
Protoverine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protoverine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@]56O[C@]7(O)[C@@H](O)CC[C@@]5(C)[C@@H]7[C@@H](O)[C@@H](O)[C@H]6[C@]4(O)[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)O

> <MMDid>
7807

> <Molecular_Formula>
C27H43NO9

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.293784

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    4.2720  -11.4387    0.0000 C   0  0
    4.2582  -13.0668    0.0000 C   0  0  1  0  0  0
    3.5589  -11.8337    0.0000 C   0  0
    3.5520  -12.6496    0.0000 C   0  0  2  0  0  0
    4.2582  -13.8826    0.0000 C   0  0
    2.8508  -13.0599    0.0000 C   0  0  2  0  0  0
    3.5451  -14.2846    0.0000 C   0  0
    2.8473  -13.8758    0.0000 C   0  0  1  0  0  0
    2.1453  -12.6461    0.0000 C   0  0
    2.8439  -12.2442    0.0000 C   0  0
    2.1453  -14.2811    0.0000 C   0  0
    1.4357  -13.0599    0.0000 C   0  0
    1.4357  -13.8758    0.0000 C   0  0  2  0  0  0
    0.7267  -14.2811    0.0000 N   0  0
    4.9666  -11.0333    0.0000 C   0  0
    4.9705  -11.8456    0.0000 C   0  0  1  0  0  0
    4.9636  -12.6668    0.0000 C   0  0  1  0  0  0
    6.3868  -12.6787    0.0000 C   0  0
    6.3937  -11.8575    0.0000 C   0  0  2  0  0  0
    5.6876  -11.4430    0.0000 C   0  0  2  0  0  0
    7.0991  -11.4551    0.0000 O   0  0
    5.6986  -10.6264    0.0000 C   0  0  1  0  0  0
    6.4060  -10.2318    0.0000 C   0  0  1  0  0  0
    4.9980  -10.2128    0.0000 C   0  0
    7.0989  -10.6456    0.0000 N   0  0
    7.8104  -10.2510    0.0000 C   0  0
    7.8214   -9.4385    0.0000 C   0  0  1  0  0  0
    7.1208   -9.0208    0.0000 C   0  0
    6.4134   -9.4196    0.0000 C   0  0  2  0  0  0
    8.5288   -9.0397    0.0000 C   0  0
    5.7161   -9.0033    0.0000 O   0  0
 16 15  1  1
 16  1  1  0
 17  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
 16 17  1  0
 18 19  1  0
 20 19  1  1
 20 16  1  0
 17 18  1  1
  4  6  1  0
 19 21  1  6
  5  7  1  0
  6  8  1  0
 20 22  1  0
  6  9  1  0
 22 23  1  0
  6 10  1  1
 22 24  1  6
  8 11  1  1
  9 12  1  0
 11 13  1  0
 13 14  1  1
  4  3  1  1
 23 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
  7  8  1  0
 27 30  1  1
 12 13  1  0
 29 31  1  1
M  END
> <Source_Id>
C10818

> <Synonyms>
Solacapine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solacapine

> <Canonical_Smiles>
C[C@H]([C@H]1NC[C@H](C)C[C@@H]1O)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
7808

> <Molecular_Formula>
C27H48N2O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.371578

$$$$

  SciTegic01210910582D

 61 69  0  0  1  0            999 V2000
   15.8617   -1.9825    0.0000 N   0  0
   15.8617   -2.8034    0.0000 C   0  0  1  0  0  0
   16.5737   -3.2159    0.0000 C   0  0
   17.2815   -2.8034    0.0000 C   0  0
   17.2815   -1.9825    0.0000 C   0  0  2  0  0  0
   16.5737   -1.5742    0.0000 C   0  0
   14.4732   -3.6104    0.0000 C   0  0  2  0  0  0
   15.1725   -4.0194    0.0000 C   0  0  2  0  0  0
   14.4766   -2.8034    0.0000 C   0  0  2  0  0  0
   15.1518   -4.8264    0.0000 C   0  0
   15.8583   -3.6138    0.0000 O   0  0
   13.8972   -2.2356    0.0000 C   0  0
   13.7585   -4.8053    0.0000 C   0  0  2  0  0  0
   13.7585   -4.0053    0.0000 C   0  0  2  0  0  0
   10.2583   -5.1916    0.0000 C   0  0
   10.2583   -6.0000    0.0000 C   0  0  1  0  0  0
   10.9621   -6.4042    0.0000 C   0  0
   10.9621   -4.7875    0.0000 C   0  0
   11.6574   -5.1916    0.0000 C   0  0  1  0  0  0
   11.6538   -6.0000    0.0000 C   0  0
   12.3540   -6.4072    0.0000 C   0  0
   13.0536   -6.0061    0.0000 C   0  0
   12.3611   -4.7906    0.0000 C   0  0  2  0  0  0
   13.0537   -5.1995    0.0000 C   0  0  2  0  0  0
   13.0672   -3.5872    0.0000 C   0  0
   12.3678   -3.9844    0.0000 C   0  0
    9.5542   -6.4667    0.0000 O   0  0
   11.6500   -4.3833    0.0000 C   0  0
   13.7583   -3.1875    0.0000 C   0  0
   17.9921   -1.5747    0.0000 C   0  0
    6.0383   -8.5721    0.0000 C   0  0  1  0  0  0
    6.0356   -9.3811    0.0000 C   0  0  1  0  0  0
    5.3376   -8.1739    0.0000 O   0  0
    5.3393   -9.7836    0.0000 C   0  0  1  0  0  0
    6.7464   -9.7937    0.0000 O   0  0
    4.6302   -8.5673    0.0000 C   0  0  2  0  0  0
    4.6391   -9.3823    0.0000 C   0  0  2  0  0  0
    5.3384  -10.5957    0.0000 O   0  0
    3.9342   -8.1703    0.0000 C   0  0
    3.9330   -9.7818    0.0000 O   0  0
   10.2625   -8.5750    0.0000 C   0  0  1  0  0  0
   10.9590   -8.1772    0.0000 C   0  0  1  0  0  0
   10.2590   -9.3859    0.0000 O   0  0
   11.6611   -8.5812    0.0000 C   0  0  1  0  0  0
   10.9668   -7.3628    0.0000 O   0  0
   10.9532   -9.7944    0.0000 C   0  0  2  0  0  0
   11.6545   -9.3938    0.0000 C   0  0  2  0  0  0
   12.3592   -8.1865    0.0000 O   0  0
   10.9471  -10.6148    0.0000 C   0  0
   12.3500   -9.7976    0.0000 O   0  0
    8.8542   -6.9583    0.0000 C   0  0  1  0  0  0
    8.8530   -7.7604    0.0000 C   0  0  1  0  0  0
    8.1532   -6.5504    0.0000 O   0  0
    8.1558   -8.1703    0.0000 C   0  0  2  0  0  0
    9.5582   -8.1683    0.0000 O   0  0
    7.4599   -6.9538    0.0000 C   0  0  1  0  0  0
    7.4549   -7.7624    0.0000 C   0  0  1  0  0  0
    8.1545   -8.9723    0.0000 O   0  0
    6.7569   -6.5494    0.0000 C   0  0
    6.7582   -8.1718    0.0000 O   0  0
    6.7572   -5.7421    0.0000 O   0  0
 20 21  2  0
 21 22  1  0
 24 22  1  6
 23 19  1  0
 14 29  1  1
  3  4  1  0
  5 30  1  6
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7 14  1  1
  7  8  1  0
  7  9  1  0
 13 10  1  1
  8 11  1  1
  9  2  1  0
  9 12  1  6
  8 10  1  0
 11  2  1  0
  2  1  1  6
  2  3  1  1
 15 16  1  0
 23 24  1  0
 24 13  1  0
 14 25  1  0
 25 26  1  0
 23 26  1  1
 16 17  1  0
 17 20  1  0
 19 18  1  0
 14 13  1  0
 18 15  1  0
 16 27  1  1
 19 20  1  0
 19 28  1  1
 42 45  1  6
 43 46  1  0
 44 47  1  0
 44 48  1  6
 46 49  1  6
 47 50  1  1
 46 47  1  0
 36 37  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  0
 34 37  1  0
 34 38  1  6
 36 39  1  6
 37 40  1  1
 51 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  1  1
 56 59  1  1
 57 60  1  6
 59 61  1  0
 56 57  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 51 27  1  1
 41 55  1  1
 31 60  1  1
M  END
> <Source_Id>
C10819

> <Synonyms>
Solamargine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solamargine

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H]
(O)[C@@H](O)[C@H]9O

> <MMDid>
7809

> <Molecular_Formula>
C45H73NO15

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.498024

$$$$

  SciTegic01210910582D

 61 69  0  0  1  0            999 V2000
    2.5292  -15.1375    0.0000 O   0  0
    2.5292  -15.9792    0.0000 C   0  0  1  0  0  0
    3.2620  -16.4000    0.0000 C   0  0  2  0  0  0
    3.9865  -15.9792    0.0000 C   0  0  1  0  0  0
    3.9865  -15.1375    0.0000 C   0  0  2  0  0  0
    3.2620  -14.7167    0.0000 C   0  0  2  0  0  0
    3.2839  -13.9000    0.0000 O   0  0
    1.8024  -16.4004    0.0000 C   0  0
    1.0711  -15.9799    0.0000 O   0  0
    3.2631  -17.2417    0.0000 O   0  0
    4.7180  -16.3995    0.0000 O   0  0
    4.7180  -14.7172    0.0000 O   0  0
    5.5250  -10.8625    0.0000 C   0  0  1  0  0  0
    5.5250  -10.0459    0.0000 C   0  0
    6.2370  -11.2709    0.0000 C   0  0
    6.2370   -9.6375    0.0000 C   0  0
    6.9407  -10.0459    0.0000 C   0  0  1  0  0  0
    6.9372  -10.8625    0.0000 C   0  0
    7.6457  -11.2739    0.0000 C   0  0
    8.3495  -10.8686    0.0000 C   0  0
    7.6528   -9.6405    0.0000 C   0  0  2  0  0  0
    8.3495  -10.0537    0.0000 C   0  0  2  0  0  0
    8.3671   -8.4288    0.0000 C   0  0
    7.6595   -8.8261    0.0000 C   0  0
    9.0722   -8.8419    0.0000 C   0  0  1  0  0  0
    9.0668   -9.6595    0.0000 C   0  0  1  0  0  0
    9.8423   -9.9157    0.0000 C   0  0
    9.8509   -8.5918    0.0000 C   0  0  2  0  0  0
   10.3250   -9.2597    0.0000 C   0  0  1  0  0  0
   10.3326   -7.9295    0.0000 C   0  0  1  0  0  0
   11.1095   -8.1855    0.0000 C   0  0  1  0  0  0
   11.1041   -9.0083    0.0000 N   0  0
   11.8134   -9.4224    0.0000 C   0  0
   12.5240   -9.0135    0.0000 C   0  0  2  0  0  0
   12.5294   -8.1949    0.0000 C   0  0
   11.8242   -7.7808    0.0000 C   0  0
    6.9334   -9.2292    0.0000 C   0  0
    9.0666   -8.0250    0.0000 C   0  0
   10.1167   -7.1375    0.0000 C   0  0
   13.2292   -9.4250    0.0000 C   0  0
    4.7614  -11.3348    0.0000 O   0  0
    5.4417  -13.4958    0.0000 C   0  0  1  0  0  0
    6.1590  -13.0855    0.0000 C   0  0  1  0  0  0
    5.4382  -14.3276    0.0000 O   0  0
    6.8777  -13.5020    0.0000 C   0  0  1  0  0  0
    6.1668  -12.2544    0.0000 O   0  0
    6.1532  -14.7444    0.0000 C   0  0  2  0  0  0
    6.8711  -14.3355    0.0000 C   0  0  2  0  0  0
    7.5967  -13.0948    0.0000 O   0  0
    6.1471  -15.5856    0.0000 C   0  0
    7.5875  -14.7476    0.0000 O   0  0
    4.0000  -11.8375    0.0000 C   0  0  1  0  0  0
    3.9988  -12.6604    0.0000 C   0  0  1  0  0  0
    3.2824  -11.4213    0.0000 O   0  0
    3.2850  -13.0786    0.0000 C   0  0  2  0  0  0
    4.7207  -13.0766    0.0000 O   0  0
    2.5682  -11.8330    0.0000 C   0  0  1  0  0  0
    2.5632  -12.6624    0.0000 C   0  0  2  0  0  0
    1.8485  -11.4203    0.0000 C   0  0
    1.8488  -10.5921    0.0000 O   0  0
    1.8348  -13.0807    0.0000 O   0  0
 22 20  1  6
 21 17  1  0
 21 22  1  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 21 24  1  1
 25 26  1  0
 26 27  1  1
 29 27  1  1
 28 25  1  1
 28 29  1  0
 29 32  1  0
 31 30  1  0
 30 28  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  1  6
 17 37  1  1
 25 38  1  1
 30 39  1  6
 34 40  1  6
  3 10  1  6
 13 41  1  1
  4  5  1  0
  4 11  1  1
  5  6  1  0
  5 12  1  6
  6  1  1  0
  6  7  1  1
  1  2  1  0
  2  8  1  1
  2  3  1  0
  8  9  1  0
  3  4  1  0
 14 13  1  0
 13 15  1  0
 15 18  1  0
 17 16  1  0
 16 14  1  0
 17 18  1  0
 18 19  2  0
 43 46  1  6
 44 47  1  0
 45 48  1  0
 45 49  1  6
 47 50  1  6
 48 51  1  1
 47 48  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  1  6
 54 57  1  0
 55 58  1  0
 55  7  1  1
 57 59  1  1
 59 60  1  0
 57 58  1  0
 42 43  1  0
 42 44  1  0
 43 45  1  0
 52 41  1  1
 42 56  1  1
 19 20  1  0
 58 61  1  1
M  END
> <Source_Id>
C10820

> <Synonyms>
Solanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solanine

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H
](O)[C@H]9O)N2C1

> <MMDid>
7810

> <Molecular_Formula>
C45H73NO15

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.498024

$$$$

  SciTegic01210910582D

 31 36  0  0  1  0            999 V2000
   15.3095  -14.0970    0.0000 C   0  0
   15.2957  -15.7168    0.0000 C   0  0  1  0  0  0
   14.6006  -14.4921    0.0000 C   0  0
   14.5937  -15.3037    0.0000 C   0  0  2  0  0  0
   15.2957  -16.5284    0.0000 C   0  0
   13.8967  -15.7099    0.0000 C   0  0  2  0  0  0
   14.5910  -16.9305    0.0000 C   0  0
   13.8932  -16.5216    0.0000 C   0  0  1  0  0  0
   13.1912  -15.3002    0.0000 C   0  0
   13.8898  -14.8983    0.0000 C   0  0
   13.1912  -16.9270    0.0000 C   0  0
   12.4898  -15.7099    0.0000 C   0  0
   12.4898  -16.5216    0.0000 C   0  0  2  0  0  0
   11.7809  -16.9270    0.0000 N   0  0
   16.0042  -13.6959    0.0000 C   0  0
   16.0080  -14.5039    0.0000 C   0  0  1  0  0  0
   16.0012  -15.3209    0.0000 C   0  0  1  0  0  0
   17.4160  -15.3328    0.0000 C   0  0
   16.7167  -14.1014    0.0000 C   0  0  2  0  0  0
   17.4186  -14.5158    0.0000 C   0  0  2  0  0  0
   18.1252  -14.1168    0.0000 O   0  0
   16.7257  -13.2880    0.0000 C   0  0  1  0  0  0
   17.4364  -12.8891    0.0000 C   0  0  2  0  0  0
   18.1304  -13.3022    0.0000 C   0  0  2  0  0  0
   18.8382  -12.9059    0.0000 C   0  0
   18.8479  -12.0965    0.0000 C   0  0  2  0  0  0
   18.1498  -11.6833    0.0000 C   0  0
   17.4462  -12.0796    0.0000 N   0  0
   16.0324  -12.8762    0.0000 C   0  0
   19.5505  -11.7007    0.0000 C   0  0
   18.8846  -13.7321    0.0000 O   0  0
  8 11  1  1
  9 12  1  0
 11 13  1  0
 13 14  1  1
  4  3  1  1
  7  8  1  0
 16 17  1  0
 20 18  1  6
 19 16  1  1
 17 18  1  1
 12 13  1  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 23 22  1  0
 22 19  1  0
 16 15  1  1
 16  1  1  0
 17  2  1  0
  1  3  1  0
  2  4  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  1
  2  5  1  6
  4  6  1  0
  5  7  1  0
 22 29  1  6
  6  8  1  0
  6  9  1  0
 26 30  1  6
  6 10  1  1
 24 31  1  1
M  END
> <Source_Id>
C10821

> <Synonyms>
Solanocapsine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solanocapsine

> <Canonical_Smiles>
C[C@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1

> <MMDid>
7811

> <Molecular_Formula>
C27H46N2O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.355928

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
   10.3284   -8.6844    0.0000 C   0  0  2  0  0  0
   11.0110   -9.0809    0.0000 C   0  0  2  0  0  0
   10.3318   -7.8898    0.0000 C   0  0  1  0  0  0
   10.9903   -9.8712    0.0000 C   0  0
   11.6843   -8.6878    0.0000 O   0  0
   11.6877   -7.8898    0.0000 C   0  0  2  0  0  0
    9.7649   -7.3346    0.0000 C   0  0
   12.3711   -8.2905    0.0000 C   0  0
   11.6877   -7.1070    0.0000 N   0  0
   13.0511   -7.8898    0.0000 C   0  0
   12.3746   -6.7173    0.0000 C   0  0
   13.0580   -7.1104    0.0000 C   0  0  2  0  0  0
   13.7416   -6.7173    0.0000 C   0  0
    9.6303   -9.8543    0.0000 C   0  0  2  0  0  0
    9.6303   -9.0668    0.0000 C   0  0  2  0  0  0
    8.9428   -8.6344    0.0000 C   0  0
    8.9290  -10.2460    0.0000 C   0  0  1  0  0  0
    8.2381   -9.0295    0.0000 C   0  0
    8.2312   -9.8371    0.0000 C   0  0  2  0  0  0
    8.9290  -11.0533    0.0000 C   0  0
    7.5341  -10.2391    0.0000 C   0  0  2  0  0  0
    8.2243  -11.4554    0.0000 C   0  0
    7.5306  -11.0465    0.0000 C   0  0
    6.8370   -9.8336    0.0000 C   0  0
    7.5272   -9.4316    0.0000 C   0  0
    6.8370  -11.4519    0.0000 C   0  0
    6.1356  -10.2391    0.0000 C   0  0
    6.1356  -11.0465    0.0000 C   0  0  2  0  0  0
    5.4309  -11.4519    0.0000 O   0  0
    9.6333   -8.2333    0.0000 C   0  0
  1 15  1  1
  1  2  1  0
  1  3  1  0
 14  4  1  1
  2  5  1  1
  3  6  1  0
  3  7  1  6
  6  8  1  1
  6  9  1  6
  8 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  6
  2  4  1  0
  5  6  1  0
 11 12  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  6
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  1
 23 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  1  1
 19 18  1  1
 22 23  2  0
 27 28  1  0
 15 30  1  1
 15 14  1  0
 15 16  1  0
M  END
> <Source_Id>
C10822

> <Synonyms>
Solasodine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solasodine

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
7812

> <Molecular_Formula>
C27H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.329379

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    7.7417  -11.8958    0.0000 C   0  0
    7.7375  -12.7250    0.0000 C   0  0
    8.4541  -13.1411    0.0000 C   0  0
    9.1748  -12.7322    0.0000 C   0  0
    9.1789  -11.9030    0.0000 C   0  0
    8.4624  -11.4828    0.0000 C   0  0
    4.8792  -11.8875    0.0000 C   0  0  2  0  0  0
    4.8750  -12.7167    0.0000 C   0  0  2  0  0  0
    5.5916  -13.1328    0.0000 C   0  0  1  0  0  0
    6.3123  -12.7239    0.0000 C   0  0  2  0  0  0
    6.3164  -11.8947    0.0000 C   0  0  1  0  0  0
    5.5999  -11.4744    0.0000 O   0  0
    0.5833  -11.8958    0.0000 C   0  0
    0.5833  -12.7250    0.0000 C   0  0
    1.2995  -13.1375    0.0000 C   0  0
    2.0157  -12.7250    0.0000 C   0  0
    2.0157  -11.8958    0.0000 C   0  0
    1.2995  -11.4792    0.0000 C   0  0
    2.7292  -11.4792    0.0000 C   0  0
    3.4458  -11.8917    0.0000 O   0  0
    4.1625  -11.4750    0.0000 C   0  0
    2.7265  -10.6500    0.0000 O   0  0
    7.0250  -11.4792    0.0000 O   0  0
    8.4666  -10.6536    0.0000 C   0  0
    9.1873  -10.2447    0.0000 O   0  0
    5.5874  -13.9619    0.0000 O   0  0
    4.1543  -13.1256    0.0000 O   0  0
    7.0247  -13.1400    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
  5  6  2  0
 17 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  7 21  1  1
  9 10  1  0
 19 22  2  0
 10 11  1  0
 11 23  1  1
 23  1  1  0
 11 12  1  0
  6 24  1  0
 12  7  1  0
 24 25  1  0
  6  1  1  0
  9 26  1  1
  8 27  1  6
  1  2  2  0
 10 28  1  6
M  END
> <Source_Id>
C10823

> <Synonyms>
Populin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Populin

> <Canonical_Smiles>
OCc1ccccc1O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
7813

> <Molecular_Formula>
C20H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.13147

$$$$

  SciTegic01210910582D

 62 70  0  0  1  0            999 V2000
   18.2105  -10.7009    0.0000 C   0  0  2  0  0  0
   18.9098  -11.1099    0.0000 C   0  0  2  0  0  0
   18.2139   -9.8939    0.0000 C   0  0  1  0  0  0
   18.8891  -11.9170    0.0000 C   0  0
   19.5956  -10.7043    0.0000 O   0  0
   19.5990   -9.8939    0.0000 C   0  0  2  0  0  0
   17.6345   -9.3262    0.0000 C   0  0
   20.2949  -10.3029    0.0000 C   0  0
   19.5990   -9.0944    0.0000 N   0  0
   20.9874   -9.8939    0.0000 C   0  0
   20.2984   -8.6963    0.0000 C   0  0
   20.9943   -9.0978    0.0000 C   0  0  2  0  0  0
   21.6945   -8.6963    0.0000 C   0  0
   17.5000  -11.8958    0.0000 C   0  0  2  0  0  0
   17.5000  -11.0958    0.0000 C   0  0  2  0  0  0
   13.2892  -13.5769    0.0000 O   0  0
   16.8095  -10.6761    0.0000 C   0  0
   16.7957  -12.2793    0.0000 C   0  0  1  0  0  0
   16.1130  -11.0712    0.0000 C   0  0
   16.1061  -11.8746    0.0000 C   0  0  2  0  0  0
   16.7957  -13.0825    0.0000 C   0  0
   15.4132  -12.2724    0.0000 C   0  0  2  0  0  0
   16.0992  -13.4846    0.0000 C   0  0
   15.4097  -13.0757    0.0000 C   0  0
   14.7161  -11.8711    0.0000 C   0  0
   15.4063  -11.4692    0.0000 C   0  0
   14.7161  -13.4811    0.0000 C   0  0
   14.0190  -12.2724    0.0000 C   0  0
   14.0190  -13.0757    0.0000 C   0  0  2  0  0  0
   17.5000  -10.2792    0.0000 C   0  0
   13.9083  -15.6417    0.0000 C   0  0  1  0  0  0
   14.6048  -15.2438    0.0000 C   0  0  1  0  0  0
   13.9048  -16.4526    0.0000 O   0  0
   15.3069  -15.6479    0.0000 C   0  0  1  0  0  0
   14.6126  -14.4336    0.0000 O   0  0
   14.5990  -16.8611    0.0000 C   0  0  2  0  0  0
   15.3003  -16.4605    0.0000 C   0  0  2  0  0  0
   16.0050  -15.2531    0.0000 O   0  0
   14.5929  -17.6814    0.0000 C   0  0
   15.9958  -16.8643    0.0000 O   0  0
   12.5041  -14.0250    0.0000 C   0  0  1  0  0  0
   12.5029  -14.8270    0.0000 C   0  0  1  0  0  0
   11.8032  -13.6213    0.0000 O   0  0
   11.8058  -15.2369    0.0000 C   0  0  2  0  0  0
   13.2040  -15.2349    0.0000 O   0  0
   11.1057  -14.0205    0.0000 C   0  0  1  0  0  0
   11.1007  -14.8290    0.0000 C   0  0  2  0  0  0
   11.7920  -16.0640    0.0000 O   0  0
   10.4027  -13.6203    0.0000 C   0  0
   10.4030  -12.8129    0.0000 O   0  0
   10.3890  -15.2390    0.0000 O   0  0
   11.0833  -17.4292    0.0000 O   0  0
   11.0833  -18.2500    0.0000 C   0  0  1  0  0  0
   11.7995  -18.6625    0.0000 C   0  0  2  0  0  0
   12.5073  -18.2500    0.0000 C   0  0  1  0  0  0
   12.5073  -17.4292    0.0000 C   0  0  2  0  0  0
   11.7995  -17.0167    0.0000 C   0  0  2  0  0  0
   10.3732  -18.6629    0.0000 C   0  0
    9.6627  -18.2507    0.0000 O   0  0
   11.8005  -19.4833    0.0000 O   0  0
   13.2179  -18.6620    0.0000 O   0  0
   13.2179  -17.0172    0.0000 O   0  0
 27 29  1  0
 20 19  1  1
 23 24  2  0
 28 29  1  0
 15 30  1  1
 29 16  1  1
  1 15  1  1
  1  2  1  0
  1  3  1  0
 14  4  1  1
  2  5  1  1
  3  6  1  0
  3  7  1  6
  6  8  1  1
  6  9  1  6
  8 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  6
  2  4  1  0
  5  6  1  0
 11 12  1  0
 15 14  1  0
 32 35  1  6
 33 36  1  0
 34 37  1  0
 34 38  1  6
 36 39  1  6
 37 40  1  1
 36 37  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  1  0
 44 47  1  0
 44 48  1  1
 46 49  1  1
 49 50  1  0
 46 47  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 41 16  1  1
 31 45  1  1
 15 17  1  0
 47 51  1  1
 14 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  1  0
 21 23  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 57 48  1  1
 22 24  1  0
 53 58  1  1
 22 25  1  0
 58 59  1  0
 22 26  1  1
 54 60  1  6
 24 27  1  0
 55 61  1  1
 25 28  1  0
 56 62  1  6
M  END
> <Source_Id>
C10824

> <Synonyms>
Solasonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solasonine

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](
O)[C@@H](O)[C@H]9O

> <MMDid>
7814

> <Molecular_Formula>
C45H73NO16

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.492939

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    6.8084  -11.1889    0.0000 C   0  0  2  0  0  0
    5.3970  -11.1845    0.0000 C   0  0
    5.3873  -12.8043    0.0000 C   0  0  1  0  0  0
    4.6922  -11.5795    0.0000 C   0  0
    4.6853  -12.3913    0.0000 C   0  0  2  0  0  0
    5.3873  -13.6159    0.0000 C   0  0
    3.9841  -12.7974    0.0000 C   0  0  2  0  0  0
    4.6784  -14.0179    0.0000 C   0  0
    3.9806  -13.6091    0.0000 C   0  0  1  0  0  0
    3.2828  -12.3878    0.0000 C   0  0
    3.9772  -11.9858    0.0000 C   0  0
    3.2828  -14.0144    0.0000 C   0  0  1  0  0  0
    2.5773  -12.7974    0.0000 C   0  0
    2.5773  -13.6091    0.0000 C   0  0  2  0  0  0
    1.8726  -14.0144    0.0000 O   0  0
    6.0917  -10.7833    0.0000 C   0  0
    3.2750  -14.8209    0.0000 O   0  0
    6.0955  -11.5915    0.0000 C   0  0  2  0  0  0
    6.0887  -12.4085    0.0000 C   0  0  1  0  0  0
    7.5035  -12.4203    0.0000 C   0  0
    7.5103  -11.6033    0.0000 C   0  0
    6.8152  -10.3806    0.0000 C   0  0  2  0  0  0
    6.1166   -9.9705    0.0000 C   0  0
    7.5163   -9.9823    0.0000 N   0  0
    8.2149  -10.3923    0.0000 C   0  0
    7.5231   -9.1740    0.0000 C   0  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  1
  5  4  1  1
  9  8  1  1
 13 14  1  0
 18 16  1  1
 18  2  1  0
 19  3  1  0
 12 17  1  6
  2  4  1  0
  3  5  1  0
  3  6  1  6
 18 19  1  0
 20 21  1  0
  1 21  1  1
  1 18  1  0
 19 20  1  1
  5  7  1  0
  1 22  1  0
  6  8  1  0
 22 23  1  0
  7  9  1  0
 22 24  1  6
  7 10  1  0
 24 25  1  0
  7 11  1  1
 24 26  1  0
M  END
> <Source_Id>
C10825

> <Synonyms>
Terminaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Terminaline

> <Canonical_Smiles>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C

> <MMDid>
7815

> <Molecular_Formula>
C23H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.313729

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
   11.4917   -2.9500    0.0000 C   0  0
   11.4917   -3.7500    0.0000 C   0  0  1  0  0  0
   12.1871   -4.1500    0.0000 N   0  0
   12.8782   -3.7500    0.0000 C   0  0
   12.8782   -2.9500    0.0000 C   0  0  2  0  0  0
   12.1871   -2.5500    0.0000 C   0  0
   10.1367   -4.5427    0.0000 C   0  0  2  0  0  0
   10.8194   -4.9392    0.0000 C   0  0  2  0  0  0
   10.1401   -3.7524    0.0000 C   0  0  2  0  0  0
   10.7987   -5.7254    0.0000 C   0  0
   11.4885   -4.5461    0.0000 O   0  0
    9.5774   -3.1971    0.0000 C   0  0
    9.4429   -5.7043    0.0000 C   0  0  2  0  0  0
    9.4429   -4.9251    0.0000 C   0  0  2  0  0  0
    8.7595   -4.4928    0.0000 C   0  0
    8.7457   -6.0959    0.0000 C   0  0  1  0  0  0
    8.0589   -4.8837    0.0000 C   0  0
    8.0520   -5.6871    0.0000 C   0  0  2  0  0  0
    8.7457   -6.8992    0.0000 C   0  0
    7.3592   -6.0890    0.0000 C   0  0  2  0  0  0
    8.0451   -7.2971    0.0000 C   0  0
    7.3557   -6.8924    0.0000 C   0  0  1  0  0  0
    6.6620   -5.6836    0.0000 C   0  0
    7.3523   -5.2858    0.0000 C   0  0
    6.6620   -7.2978    0.0000 C   0  0
    5.9648   -6.0890    0.0000 C   0  0
    5.9648   -6.8924    0.0000 C   0  0  2  0  0  0
    5.2643   -7.2978    0.0000 O   0  0
    9.4459   -4.0958    0.0000 C   0  0
   13.5722   -2.5505    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  7 14  1  1
  7  8  1  0
  7  9  1  0
 13 10  1  1
  8 11  1  1
  9  2  1  0
  9 12  1  6
  8 10  1  0
 11  2  1  0
  2  1  1  6
  2  3  1  1
  3  4  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  1
 22 25  1  1
 23 26  1  0
 25 27  1  0
 27 28  1  1
 18 17  1  1
 21 22  1  0
 26 27  1  0
 14 29  1  1
 14 13  1  0
 14 15  1  0
 13 16  1  0
  4  5  1  0
  5 30  1  6
M  END
> <Source_Id>
C10826

> <Synonyms>
Tomatidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tomatidine

> <Canonical_Smiles>
C[C@H]1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
7816

> <Molecular_Formula>
C27H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.345029

$$$$

  SciTegic01210910582D

 72 81  0  0  1  0            999 V2000
   15.0317  -15.0182    0.0000 C   0  0  2  0  0  0
   14.3203  -14.6202    0.0000 O   0  0
   15.0522  -15.8328    0.0000 C   0  0  1  0  0  0
   13.6156  -15.0530    0.0000 C   0  0  1  0  0  0
   14.3537  -16.2579    0.0000 C   0  0  2  0  0  0
   15.7667  -16.2226    0.0000 O   0  0
   13.6332  -15.8652    0.0000 C   0  0  1  0  0  0
   12.9047  -14.6649    0.0000 C   0  0
   14.3641  -17.0761    0.0000 O   0  0
   12.9410  -16.2969    0.0000 O   0  0
   12.8783  -13.8368    0.0000 O   0  0
   12.2167  -15.8910    0.0000 C   0  0  1  0  0  0
   11.5181  -16.3081    0.0000 C   0  0  1  0  0  0
   12.2131  -15.0749    0.0000 O   0  0
   10.8040  -15.9024    0.0000 C   0  0  1  0  0  0
   11.5205  -17.1292    0.0000 O   0  0
   11.5169  -14.6673    0.0000 C   0  0  1  0  0  0
   10.0951  -16.3128    0.0000 O   0  0
   10.8084  -15.0750    0.0000 C   0  0  1  0  0  0
   11.5419  -17.9412    0.0000 C   0  0  2  0  0  0
   11.4992  -13.8616    0.0000 C   0  0
    9.3830  -15.9036    0.0000 C   0  0  2  0  0  0
   10.0940  -14.6763    0.0000 O   0  0
   10.8429  -18.3618    0.0000 O   0  0
   12.2547  -18.3389    0.0000 C   0  0  1  0  0  0
    9.3806  -15.0868    0.0000 O   0  0
    8.6813  -16.3160    0.0000 C   0  0  1  0  0  0
   10.8504  -19.1721    0.0000 C   0  0  1  0  0  0
   12.2629  -19.1526    0.0000 C   0  0  2  0  0  0
   12.9568  -17.9154    0.0000 O   0  0
    8.6675  -14.6781    0.0000 C   0  0
    7.9750  -15.9109    0.0000 C   0  0  2  0  0  0
    8.6824  -17.1357    0.0000 O   0  0
   11.5578  -19.5638    0.0000 C   0  0  2  0  0  0
   10.1413  -19.5857    0.0000 C   0  0
   12.9671  -19.5569    0.0000 O   0  0
    7.9603  -15.0927    0.0000 C   0  0  2  0  0  0
    7.2647  -16.3278    0.0000 O   0  0
   11.5723  -20.3819    0.0000 O   0  0
    9.4361  -19.1869    0.0000 O   0  0
    7.2560  -14.6917    0.0000 O   0  0
   12.2109  -13.4372    0.0000 O   0  0
   15.8167  -14.4292    0.0000 O   0  0
   22.0062   -9.8641    0.0000 C   0  0
   22.0062  -10.6724    0.0000 C   0  0  1  0  0  0
   22.7057  -11.0766    0.0000 N   0  0
   23.4052  -10.6724    0.0000 C   0  0
   23.4052   -9.8641    0.0000 C   0  0  2  0  0  0
   22.7057   -9.4599    0.0000 C   0  0
   20.6344  -11.4670    0.0000 C   0  0  2  0  0  0
   21.3254  -11.8676    0.0000 C   0  0  2  0  0  0
   20.6378  -10.6724    0.0000 C   0  0  2  0  0  0
   21.3047  -12.6622    0.0000 C   0  0
   22.0028  -11.4704    0.0000 O   0  0
   20.0709  -10.1130    0.0000 C   0  0
   19.9364  -12.6410    0.0000 C   0  0  2  0  0  0
   19.9364  -11.8535    0.0000 C   0  0  2  0  0  0
   19.2531  -11.4337    0.0000 C   0  0
   19.2393  -13.0286    0.0000 C   0  0  1  0  0  0
   18.5566  -11.8247    0.0000 C   0  0
   18.5497  -12.6238    0.0000 C   0  0  2  0  0  0
   19.2393  -13.8276    0.0000 C   0  0
   17.8651  -13.0217    0.0000 C   0  0  2  0  0  0
   18.5428  -14.2298    0.0000 C   0  0
   17.8616  -13.8250    0.0000 C   0  0  1  0  0  0
   17.1680  -12.6203    0.0000 C   0  0
   17.8582  -12.2226    0.0000 C   0  0
   17.1680  -14.2263    0.0000 C   0  0
   16.4750  -13.0217    0.0000 C   0  0
   16.4750  -13.8250    0.0000 C   0  0  2  0  0  0
   19.9394  -11.0410    0.0000 C   0  0
   24.1033   -9.4605    0.0000 C   0  0
 28 35  1  1
 29 36  1  1
 31 37  1  0
 32 38  1  1
 34 39  1  6
 35 40  1  0
 37 41  1  6
  5  7  1  0
 17 19  1  0
 29 34  1  0
 32 37  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
 45 44  1  6
 45 46  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  1
  8 11  1  0
  1 43  1  1
 21 42  1  0
 12 10  1  1
 12 13  1  0
 50 57  1  1
 50 51  1  0
 50 52  1  0
 56 53  1  1
 51 54  1  1
 52 45  1  0
 52 55  1  6
 51 53  1  0
 54 45  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  1
 15 19  1  0
 20 16  1  1
 17 21  1  1
 22 18  1  1
 19 23  1  6
 20 24  1  0
 20 25  1  0
 22 26  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  6
 26 31  1  0
 27 32  1  0
 27 33  1  6
 59 61  1  0
 59 62  1  6
 61 63  1  0
 62 64  1  0
 63 65  1  0
 63 66  1  0
 63 67  1  1
 65 68  1  1
 66 69  1  0
 68 70  1  0
 61 60  1  1
 64 65  1  0
 69 70  1  0
 57 71  1  1
 70 43  1  1
 57 56  1  0
 57 58  1  0
 56 59  1  0
 58 60  1  0
 28 34  1  0
 48 72  1  6
M  END
> <Source_Id>
C10827

> <Synonyms>
Tomatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tomatine

> <Canonical_Smiles>
C[C@H]1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H
]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7O

> <MMDid>
7817

> <Molecular_Formula>
C50H83NO21

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1033.545764

$$$$

  SciTegic01210910582D

 36 42  0  0  1  0            999 V2000
    6.8708  -13.7458    0.0000 C   0  0  2  0  0  0
    6.4288  -13.1378    0.0000 C   0  0  1  0  0  0
    5.6828  -13.2129    0.0000 C   0  0  2  0  0  0
    6.8707  -12.5249    0.0000 C   0  0
    4.9281  -15.4391    0.0000 O   0  0
    7.5898  -13.5108    0.0000 C   0  0  1  0  0  0
    6.5659  -14.4319    0.0000 C   0  0
    5.3711  -13.9044    0.0000 C   0  0  1  0  0  0
    5.2339  -12.6034    0.0000 C   0  0
    7.5898  -12.7607    0.0000 C   0  0  2  0  0  0
    4.6279  -13.9796    0.0000 C   0  0  1  0  0  0
    8.2441  -13.8872    0.0000 C   0  0
    7.5362  -14.4352    0.0000 O   0  0
    5.8124  -14.5139    0.0000 C   0  0
    4.4837  -12.6889    0.0000 C   0  0
    8.2441  -12.3773    0.0000 C   0  0  1  0  0  0
    7.6154  -11.9522    0.0000 O   0  0
    4.1824  -13.3701    0.0000 C   0  0  2  0  0  0
    8.8915  -13.5108    0.0000 C   0  0  1  0  0  0
    8.8915  -12.7607    0.0000 C   0  0  2  0  0  0
    8.2441  -11.6340    0.0000 C   0  0
    9.4589  -14.0352    0.0000 O   0  0
    9.5417  -12.3773    0.0000 C   0  0  1  0  0  0
    9.5555  -13.3467    0.0000 O   0  0
    8.8915  -11.2577    0.0000 N   0  0
    9.5417  -11.6340    0.0000 C   0  0  1  0  0  0
   10.3359  -12.8020    0.0000 O   0  0
    8.8915  -10.4971    0.0000 C   0  0
   10.2029  -11.2577    0.0000 C   0  0
    9.5417  -10.1310    0.0000 C   0  0  2  0  0  0
   10.2029  -10.4971    0.0000 C   0  0
    9.5400   -9.3804    0.0000 C   0  0
   10.3026  -11.9509    0.0000 C   0  0
    6.0058  -12.5523    0.0000 C   0  0
    4.2866  -14.7148    0.0000 O   0  0
    3.3246  -13.7163    0.0000 O   0  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
 11  5  1  6
  6 12  1  0
  6 13  1  6
  7 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  6
 11 18  1  0
 12 19  1  0
 16 20  1  0
 16 21  1  6
 19 22  1  1
 20 23  1  0
 20 24  1  6
 21 25  1  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  1
 28 30  1  0
 29 31  1  0
  6 10  1  0
  8 11  1  0
  8 14  1  6
 15 18  1  0
 19 20  1  0
 25 26  1  0
 30 31  1  0
 30 32  1  1
 23 33  1  6
  2  1  1  0
  2  3  1  0
  2  4  1  0
  3 34  1  1
  2  5  1  6
  1  6  1  0
 11 35  1  1
  1  7  1  6
 18 36  1  1
M  END
> <Source_Id>
C10828

> <Synonyms>
Veracevine
 Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Veracevine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@]4(O)C[C@]56O[C@]7(O)[C@@H](O)CC[C@@]5(C)[C@@H]7CC[C@H]6[C@]4(O)C[C@H](O)[C@]3(O)[C@]2(C)O

> <MMDid>
7818

> <Molecular_Formula>
C27H43NO8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.298869

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    5.0083   -3.9125    0.0000 C   0  0  1  0  0  0
    5.2928   -4.6859    0.0000 C   0  0  1  0  0  0
    6.1033   -4.8277    0.0000 C   0  0
    6.6293   -4.2003    0.0000 C   0  0  1  0  0  0
    6.3490   -3.4269    0.0000 C   0  0
    5.5385   -3.2809    0.0000 N   0  0
    7.4571   -4.2479    0.0000 C   0  0
    3.7014   -4.4918    0.0000 C   0  0
   -0.7708   -6.3750    0.0000 C   0  0
   -0.7708   -7.2042    0.0000 C   0  0  1  0  0  0
   -0.0505   -7.6208    0.0000 C   0  0
   -0.0505   -5.9625    0.0000 C   0  0
    0.6657   -6.3750    0.0000 C   0  0  1  0  0  0
    0.6622   -7.2042    0.0000 C   0  0
    1.3790   -7.6239    0.0000 C   0  0
    2.0994   -7.2103    0.0000 C   0  0
    1.3861   -5.9656    0.0000 C   0  0  2  0  0  0
    2.1060   -6.3814    0.0000 C   0  0  2  0  0  0
    1.5603   -5.1523    0.0000 C   0  0
    2.3879   -5.0680    0.0000 C   0  0
    2.7232   -5.8216    0.0000 C   0  0
    3.5455   -5.9158    0.0000 C   0  0
    4.0326   -5.2481    0.0000 C   0  0
    2.8791   -4.4003    0.0000 C   0  0
    0.6583   -5.5458    0.0000 C   0  0
    2.4542   -3.6792    0.0000 C   0  0
   -1.4917   -7.6167    0.0000 O   0  0
    4.1875   -3.8250    0.0000 C   0  0  2  0  0  0
    3.7708   -3.1042    0.0000 C   0  0
    4.7000   -5.2708    0.0000 O   0  0
 17 13  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 17 18  1  0
 18 21  1  0
 20 19  1  0
 17 19  1  1
  5  6  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 13 12  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  8  2  0
  8 24  1  0
 24 20  2  0
 12  9  1  0
 13 25  1  1
  1  6  1  6
  4  7  1  1
 24 26  1  0
  1  2  1  0
 10 27  1  1
 13 14  1  0
  8 28  1  0
 28  1  1  0
 14 15  2  0
 28 29  1  6
 15 16  1  0
 18 16  1  6
  2 30  1  1
M  END
> <Source_Id>
C10829

> <Synonyms>
Veratramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Veratramine

> <Canonical_Smiles>
C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4Cc3c2C

> <MMDid>
7819

> <Molecular_Formula>
C27H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.298079

$$$$

  SciTegic01210910582D

 31 36  0  0  1  0            999 V2000
    3.9788  -12.8836    0.0000 C   0  0  1  0  0  0
    4.4583  -13.5417    0.0000 C   0  0  2  0  0  0
    3.1745  -12.9629    0.0000 C   0  0  2  0  0  0
    4.4582  -12.2207    0.0000 C   0  0
    5.2357  -13.2858    0.0000 C   0  0  1  0  0  0
    4.1284  -14.2819    0.0000 C   0  0
    2.8378  -13.7128    0.0000 C   0  0  2  0  0  0
    2.6880  -12.3034    0.0000 C   0  0
    5.2357  -12.4773    0.0000 C   0  0  2  0  0  0
    2.0320  -13.7962    0.0000 C   0  0
    5.9441  -13.6956    0.0000 C   0  0
    3.3124  -14.3723    0.0000 C   0  0  1  0  0  0
    1.8754  -12.3973    0.0000 C   0  0
    5.9441  -12.0607    0.0000 C   0  0  1  0  0  0
    1.5491  -13.1367    0.0000 C   0  0  2  0  0  0
    6.6457  -13.2858    0.0000 C   0  0
    6.6457  -12.4773    0.0000 C   0  0  2  0  0  0
    5.9441  -11.2548    0.0000 C   0  0
    7.3500  -12.0607    0.0000 C   0  0  1  0  0  0
    6.6457  -10.8493    0.0000 N   0  0
    7.3500  -11.2548    0.0000 C   0  0  1  0  0  0
    8.2068  -12.5186    0.0000 O   0  0
    6.6457  -10.0263    0.0000 C   0  0
    8.0654  -10.8493    0.0000 C   0  0
    7.3500   -9.6310    0.0000 C   0  0  2  0  0  0
    8.0654  -10.0263    0.0000 C   0  0
    7.3483   -8.8179    0.0000 C   0  0
    8.1734  -11.6009    0.0000 C   0  0
    0.6205  -13.5080    0.0000 O   0  0
    3.5740  -12.1782    0.0000 C   0  0
    2.9798  -15.1234    0.0000 O   0  0
  3  8  1  0
  9  4  1  1
  5 11  1  1
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  6
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  1
 20 23  1  0
 21 24  1  1
 23 25  1  0
 24 26  1  0
  5  9  1  0
  7 10  1  1
  7 12  1  0
 13 15  1  0
 17 16  1  1
 20 21  1  0
 25 26  1  0
 25 27  1  1
 19 28  1  6
  1  2  1  0
  3 30  1  1
  1  3  1  0
 15 29  1  1
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
 12 31  1  6
M  END
> <Source_Id>
C10830

> <Synonyms>
Verticine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Verticine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@H]5[C@@H](C[C@H](O)[C@H]6C[C@@H](O)CC[C@]56C)[C@@H]4CC[C@@H]3[C@]2(C)O

> <MMDid>
7820

> <Molecular_Formula>
C27H45NO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.339944

$$$$

  SciTegic01210910582D

 35 41  0  0  1  0            999 V2000
    5.2648  -13.8898    0.0000 C   0  0  2  0  0  0
    4.5417  -14.8833    0.0000 C   0  0  2  0  0  0
    4.0996  -14.2711    0.0000 C   0  0  1  0  0  0
    3.3495  -14.3462    0.0000 C   0  0  2  0  0  0
    4.5415  -13.6540    0.0000 C   0  0
    2.5906  -16.5849    0.0000 O   0  0
    5.2648  -14.6441    0.0000 C   0  0  2  0  0  0
    4.2367  -15.5694    0.0000 C   0  0
    3.0336  -15.0419    0.0000 C   0  0  1  0  0  0
    2.8964  -13.7326    0.0000 C   0  0
    2.2904  -15.1171    0.0000 C   0  0  1  0  0  0
    5.9233  -15.0247    0.0000 C   0  0  2  0  0  0
    5.2112  -15.5727    0.0000 O   0  0
    3.4790  -15.6514    0.0000 C   0  0
    2.1421  -13.8181    0.0000 C   0  0
    5.9233  -13.5065    0.0000 C   0  0  1  0  0  0
    1.8408  -14.5034    0.0000 C   0  0  2  0  0  0
    6.5749  -14.6441    0.0000 C   0  0  1  0  0  0
    6.5749  -13.8898    0.0000 C   0  0  2  0  0  0
    5.9233  -12.7590    0.0000 C   0  0
    7.1422  -15.1727    0.0000 O   0  0
    7.2292  -13.5065    0.0000 C   0  0  1  0  0  0
    6.5749  -12.3785    0.0000 N   0  0
    7.2292  -12.7590    0.0000 C   0  0  1  0  0  0
    8.0234  -13.9311    0.0000 O   0  0
    6.5749  -11.6180    0.0000 C   0  0
    7.8904  -12.3785    0.0000 C   0  0
    7.2292  -11.2477    0.0000 C   0  0  2  0  0  0
    7.8904  -11.6180    0.0000 C   0  0
    7.2275  -10.4929    0.0000 C   0  0
    7.9901  -13.0759    0.0000 C   0  0
    3.6725  -13.6814    0.0000 C   0  0
    1.9449  -15.8565    0.0000 O   0  0
    0.9788  -14.8496    0.0000 O   0  0
    5.9250  -15.7838    0.0000 O   0  0
  4 10  1  0
  1  5  1  1
 11  6  1  6
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  1  0
  1 16  1  0
 11 17  1  0
 12 18  1  0
 19 16  1  1
 16 20  1  6
 18 21  1  1
 19 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  0
 24 27  1  1
 26 28  1  0
 27 29  1  0
  7  1  1  0
  9 11  1  0
  9 14  1  6
 15 17  1  0
 18 19  1  0
 23 24  1  0
 28 29  1  0
 28 30  1  1
 22 31  1  6
  3  2  1  0
  3  4  1  0
  4 32  1  1
  3  5  1  0
  3  6  1  6
 11 33  1  1
  2  7  1  0
 17 34  1  1
  2  8  1  6
  4  9  1  0
 12 35  1  6
M  END
> <Source_Id>
C10831

> <Synonyms>
Zygadenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zygadenine

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@]56O[C@]7(O)[C@@H](O)CC[C@@]5(C)[C@@H]7CC[C@H]6[C@]4(O)[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)O

> <MMDid>
7821

> <Molecular_Formula>
C27H43NO7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.303954

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   15.1557  -15.5047    0.0000 C   0  0
   16.6072  -14.7215    0.0000 C   0  0
   15.9048  -14.2888    0.0000 C   0  0
   15.1801  -14.6786    0.0000 C   0  0
   16.5849  -15.5441    0.0000 C   0  0
   15.8588  -15.9392    0.0000 C   0  0
   16.0102  -16.7520    0.0000 O   0  0
   16.8300  -16.8590    0.0000 C   0  0
   17.1853  -16.1125    0.0000 O   0  0
   15.9290  -13.4641    0.0000 O   0  0
  1  6  1  0
  5  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  3 10  1  0
M  END
> <Source_Id>
C10832

> <Synonyms>
Sesamol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sesamol

> <Canonical_Smiles>
Oc1ccc2OCOc2c1

> <MMDid>
7822

> <Molecular_Formula>
C7H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.031695

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   15.4557  -14.9229    0.0000 C   0  0
   16.1768  -15.3321    0.0000 C   0  0
   16.8947  -14.9112    0.0000 C   0  0
   16.8858  -14.0827    0.0000 C   0  0
   16.1646  -13.6735    0.0000 C   0  0
   15.4524  -14.0929    0.0000 C   0  0
   16.1849  -16.1628    0.0000 O   0  0
   14.7420  -15.3441    0.0000 O   0  0
   14.7457  -16.1726    0.0000 C   0  0
   17.6164  -15.3195    0.0000 O   0  0
   17.6215  -16.1482    0.0000 C   0  0
   16.1610  -12.8449    0.0000 C   0  0
   16.8748  -12.4240    0.0000 O   0  0
   15.4403  -12.4352    0.0000 O   0  0
  2  7  1  0
  1  2  1  0
  1  8  1  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
  5 12  1  0
  6  1  2  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C10833
HMDB02085
CPD-8486

> <Synonyms>
Syringic acid
Syringic acid
syringate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Syringic acid

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C(=O)O

> <MMDid>
7823

> <Molecular_Formula>
C9H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.052825

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    5.3566  -11.6786    0.0000 O   0  0
    6.1949  -12.1404    0.0000 C   0  0
    6.1916  -12.9612    0.0000 C   0  0
    6.9069  -11.7350    0.0000 O   0  0
    5.4773  -13.3648    0.0000 C   0  0
    5.4781  -14.1856    0.0000 C   0  0
    6.1867  -14.5969    0.0000 C   0  0
    6.8987  -14.1915    0.0000 C   0  0
    6.9021  -13.3706    0.0000 C   0  0
    2.5168  -11.6683    0.0000 O   0  0
    3.9395  -10.0327    0.0000 C   0  0  2  0  0  0
    3.2274  -10.4381    0.0000 C   0  0
    3.2249  -11.2605    0.0000 C   0  0  2  0  0  0
    3.9324  -11.6737    0.0000 C   0  0  2  0  0  0
    4.6485  -11.2641    0.0000 C   0  0  1  0  0  0
    4.6531  -10.4454    0.0000 C   0  0
    3.9432   -9.2119    0.0000 C   0  0
    3.9296  -12.4945    0.0000 O   0  0
    3.2118   -9.6795    0.0000 O   0  0
    4.7620  -14.5910    0.0000 O   0  0
    6.1834  -15.4177    0.0000 O   0  0
    7.6073  -14.6027    0.0000 O   0  0
    3.2306   -8.7962    0.0000 O   0  0
    4.6595   -8.8026    0.0000 O   0  0
  9  3  1  0
 14 18  1  6
 13 10  1  6
  2  3  1  0
 11 19  1  6
  1  2  1  0
  2  4  2  0
  6 20  1  0
  7 21  1  0
  3  5  2  0
  8 22  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15  1  1  1
  8  9  2  0
 17 23  2  0
 11 17  1  1
 17 24  1  0
M  END
> <Source_Id>
C10834

> <Synonyms>
Theogallin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Theogallin

> <Canonical_Smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(=O)O

> <MMDid>
7824

> <Molecular_Formula>
C14H16O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.07435

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    8.1125  -10.8417    0.0000 C   0  0
    8.8292  -11.2583    0.0000 C   0  0
    9.5427  -10.8434    0.0000 C   0  0
    9.5436  -10.0159    0.0000 C   0  0
    8.8311   -9.6034    0.0000 C   0  0
    8.1135  -10.0142    0.0000 C   0  0
    5.2333  -12.4875    0.0000 C   0  0
    5.2292  -13.3167    0.0000 C   0  0
    5.9457  -13.7369    0.0000 C   0  0
    6.6664  -13.3239    0.0000 C   0  0
    6.6706  -12.4947    0.0000 C   0  0
    5.9541  -12.0786    0.0000 C   0  0
    2.3708  -12.4833    0.0000 C   0  0  2  0  0  0
    2.3708  -13.3125    0.0000 C   0  0  2  0  0  0
    3.0912  -13.7292    0.0000 C   0  0  1  0  0  0
    3.8032  -13.3125    0.0000 C   0  0  2  0  0  0
    3.8032  -12.4833    0.0000 C   0  0  1  0  0  0
    3.0912  -12.0708    0.0000 O   0  0
    4.5167  -12.0750    0.0000 O   0  0
    7.3830  -13.7442    0.0000 O   0  0
    5.9582  -11.2495    0.0000 C   0  0
    6.6789  -10.8364    0.0000 O   0  0
    7.3955  -11.2567    0.0000 C   0  0
    5.2417  -10.8292    0.0000 O   0  0
    1.6524  -12.0705    0.0000 C   0  0
    3.0922  -14.5583    0.0000 O   0  0
    1.6524  -13.7295    0.0000 O   0  0
    4.5221  -13.7286    0.0000 O   0  0
    0.9336  -12.4826    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  5  6  2  0
 17 19  1  1
 19  7  1  0
  7  8  1  0
 10 20  1  0
  8  9  2  0
 12 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 11 12  1  0
 21 24  2  0
 23  1  1  0
 12  7  2  0
 13 25  1  1
  6  1  1  0
 15 26  1  1
 14 27  1  6
  1  2  2  0
 16 28  1  6
  2  3  1  0
 25 29  1  0
M  END
> <Source_Id>
C10835

> <Synonyms>
Trichocarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichocarpin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
7825

> <Molecular_Formula>
C20H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.126385

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    3.7000  -12.2292    0.0000 C   0  0
    3.7000  -13.0583    0.0000 C   0  0
    4.4204  -13.4750    0.0000 C   0  0
    5.1330  -13.0583    0.0000 C   0  0
    5.8499  -13.4780    0.0000 O   0  0
    6.5703  -13.0644    0.0000 C   0  0
    4.4204  -11.8167    0.0000 C   0  0
    5.1348  -12.2322    0.0000 C   0  0
    5.1442  -10.5782    0.0000 O   0  0
    4.4251  -10.9896    0.0000 C   0  0
    5.8587  -10.9979    0.0000 C   0  0
    5.8497  -11.8204    0.0000 C   0  0
    6.5581  -12.2374    0.0000 C   0  0
    7.2755  -11.8359    0.0000 C   0  0
    7.2845  -11.0134    0.0000 C   0  0
    6.5761  -10.5923    0.0000 C   0  0
    6.5851   -9.7631    0.0000 O   0  0
    7.3082   -9.3585    0.0000 C   0  0
    8.0076  -10.6046    0.0000 O   0  0
    7.2911  -13.4773    0.0000 O   0  0
    3.7088  -10.5689    0.0000 O   0  0
    2.9816  -13.4754    0.0000 O   0  0
    2.2669  -13.0591    0.0000 C   0  0
    4.4223  -14.3042    0.0000 O   0  0
    3.7046  -14.7183    0.0000 C   0  0
  8  4  2  0
  4  5  1  0
  5  6  1  0
  6 13  1  0
  3  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  7  1  2  0
 16 17  1  0
 17 18  1  0
  1  2  1  0
 15 19  1  0
  7  8  1  0
  6 20  2  0
  8 12  1  0
 10 21  2  0
 11  9  1  0
  2 22  1  0
  9 10  1  0
 22 23  1  0
 10  7  1  0
  3 24  1  0
  2  3  2  0
 24 25  1  0
M  END
> <Source_Id>
C10836

> <Synonyms>
3,4,3'-Tri-O-methylellagic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,3'-Tri-O-methylellagic acid

> <Canonical_Smiles>
COc1cc2C(=O)Oc3c(OC)c(O)cc4C(=O)Oc(c1OC)c2c34

> <MMDid>
7826

> <Molecular_Formula>
C17H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.05322

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    7.4854  -10.2631    0.0000 C   0  0
    6.7807  -10.6551    0.0000 C   0  0
    6.7676  -11.4606    0.0000 C   0  0
    7.4571  -11.8747    0.0000 C   0  0
    8.1576  -11.4826    0.0000 C   0  0
    8.1728  -10.6807    0.0000 C   0  0
    6.0842  -11.8494    0.0000 O   0  0
    7.4438  -12.6787    0.0000 O   0  0
    6.0897  -10.2392    0.0000 O   0  0
    8.8779  -10.2896    0.0000 C   0  0
    9.5681  -10.7067    0.0000 O   0  0
    8.8929   -9.4856    0.0000 O   0  0
    1.6448  -11.7512    0.0000 S   0  0
    0.9331  -11.0873    0.0000 O   0  0
    1.0899  -12.3977    0.0000 O   0  0
    2.4995  -12.3707    0.0000 O   0  0
    2.1812  -11.1311    0.0000 O   0  5
    3.8875  -12.3708    0.0000 C   0  0  2  0  0  0
    3.8875  -13.1792    0.0000 C   0  0  2  0  0  0
    4.5870  -13.5792    0.0000 C   0  0  1  0  0  0
    5.2824  -13.1792    0.0000 C   0  0  2  0  0  0
    5.2824  -12.3708    0.0000 C   0  0  1  0  0  0
    4.5870  -11.9708    0.0000 O   0  0
    3.1941  -11.9705    0.0000 C   0  0
    3.1941  -13.5795    0.0000 O   0  0
    4.5881  -14.3833    0.0000 O   0  0
    5.9805  -13.5786    0.0000 O   0  0
 13 14  2  0
  3  7  1  0
 13 15  2  0
  1  2  2  0
 13 16  1  0
  4  8  1  0
 13 17  1  0
  2  3  1  0
  2  9  1  0
  3  4  2  0
  6 10  1  0
  4  5  1  0
 10 11  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  5  6  2  0
 18 24  1  1
 10 12  1  0
 19 25  1  6
  6  1  1  0
 20 26  1  1
 21 27  1  6
 22  7  1  1
 24 16  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
C10837

> <Synonyms>
Turgorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Turgorin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](Oc2c(O)cc(cc2O)C(=O)O)[C@@H]1O

> <MMDid>
7827

> <Molecular_Formula>
C13H15O13S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
411.022792

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   -0.2000  -11.9000    0.0000 C   0  0
   -0.2000  -12.7292    0.0000 C   0  0
    0.5162  -13.1417    0.0000 C   0  0
    1.2324  -12.7292    0.0000 C   0  0
    1.2324  -11.9000    0.0000 C   0  0
    0.5162  -11.4833    0.0000 C   0  0
    1.9458  -11.4833    0.0000 C   0  0
    2.6625  -11.8958    0.0000 C   0  0
    3.3792  -11.4792    0.0000 C   0  0
    4.0958  -11.8917    0.0000 C   0  0
    4.8125  -11.4750    0.0000 C   0  0
    5.5292  -11.8875    0.0000 C   0  0
    6.2417  -11.4708    0.0000 C   0  0
    6.9583  -11.8833    0.0000 C   0  0
    7.6750  -11.4667    0.0000 C   0  0
    8.3917  -11.8792    0.0000 C   0  0
    9.1083  -11.4625    0.0000 C   0  0
    9.8250  -11.8750    0.0000 C   0  0
    3.3774  -10.6500    0.0000 C   0  0
    6.2399  -10.6417    0.0000 C   0  0
    9.1065  -10.6333    0.0000 C   0  0
    0.5172  -10.6542    0.0000 O   0  0
    0.5172  -13.9708    0.0000 O   0  0
    6.9576  -10.2276    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  2  3  1  0
 17 18  1  0
  8  9  2  0
  9 19  1  0
  3  4  2  0
 13 20  1  0
  9 10  1  0
 17 21  1  0
  4  5  1  0
  6 22  1  0
 10 11  1  0
  3 23  1  0
  5  6  2  0
 20 24  1  0
M  END
> <Source_Id>
C10838

> <Synonyms>
Turricolol E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Turricolol E

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\Cc1cc(O)ccc1O)\C)\CO)C

> <MMDid>
7828

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    7.1333   -8.6834    0.0000 C   0  0
    7.1333   -9.5166    0.0000 C   0  0
    7.8537   -9.9375    0.0000 C   0  0
    8.5699   -9.5166    0.0000 C   0  0
    8.5699   -8.6834    0.0000 C   0  0
    7.8537   -8.2709    0.0000 C   0  0
    7.8547   -7.4375    0.0000 O   0  0
    9.2929   -8.2714    0.0000 O   0  0
    9.2833   -9.9292    0.0000 C   0  0
   10.0000   -9.5125    0.0000 C   0  0
   10.7167   -9.9292    0.0000 C   0  0
   11.4333   -9.5125    0.0000 C   0  0
   12.1500   -9.9292    0.0000 C   0  0
   12.8667   -9.5125    0.0000 C   0  0
   13.5792   -9.9292    0.0000 C   0  0
   14.2958   -9.5125    0.0000 C   0  0
   15.0125   -9.9292    0.0000 C   0  0
   15.7292   -9.5125    0.0000 C   0  0
   16.4458   -9.9292    0.0000 C   0  0
   17.1625   -9.5125    0.0000 C   0  0
   17.8792   -9.9292    0.0000 C   0  0
   18.5958   -9.5125    0.0000 C   0  0
   19.3083   -9.9292    0.0000 C   0  0
  6  7  1  0
 11 12  1  0
  1  2  2  0
 12 13  1  0
  5  8  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  4  5  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  6  1  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
M  END
> <Source_Id>
C10839

> <Synonyms>
Urushiol III
 3-(8,11-Pentadecadienyl)-1,2-benzenediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urushiol III

> <Canonical_Smiles>
CCC\C=C\C\C=C\CCCCCCCc1cccc(O)c1O

> <MMDid>
7829

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    3.2708  -11.8292    0.0000 C   0  0
    3.2708  -12.6583    0.0000 C   0  0
    3.9912  -13.0708    0.0000 C   0  0
    4.7074  -12.6583    0.0000 C   0  0
    4.7074  -11.8292    0.0000 C   0  0
    3.9912  -11.4125    0.0000 C   0  0
    2.5542  -11.4125    0.0000 C   0  0
    1.8375  -11.8250    0.0000 O   0  0
    2.5542  -13.0708    0.0000 O   0  0
    1.8375  -12.6583    0.0000 C   0  0
    3.9922  -10.5833    0.0000 C   0  0
    4.7114  -10.1717    0.0000 O   0  0
    3.9922  -13.9000    0.0000 C   0  0
    5.4167  -13.0667    0.0000 O   0  0
    6.1333  -12.6542    0.0000 C   0  0
    6.8500  -13.0625    0.0000 C   0  0
    7.5667  -12.6500    0.0000 C   0  0
    8.2833  -13.0583    0.0000 C   0  0
    7.5649  -11.8208    0.0000 C   0  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  6 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
  3 13  1  0
  4 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  2  3  1  0
 17 18  1  0
  2  9  1  0
 17 19  1  0
M  END
> <Source_Id>
C10840

> <Synonyms>
Zinniol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zinniol

> <Canonical_Smiles>
COc1c(C)c(OCC=C(C)C)cc(CO)c1CO

> <MMDid>
7830

> <Molecular_Formula>
C15H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.15181

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    5.0747  -12.2885    0.0000 C   0  0
    5.0747  -12.8576    0.0000 C   0  0
    4.2776  -12.2885    0.0000 C   0  0
    4.2328  -12.8576    0.0000 C   0  0
    3.7120  -12.6185    0.0000 C   0  0
    3.4191  -13.2241    0.0000 C   0  0
    5.7333  -12.6667    0.0000 C   0  0
    5.9292  -13.4042    0.0000 C   0  0
    3.8875  -11.6250    0.0000 N   0  0
    5.4500  -11.6250    0.0000 C   0  0
    6.2083  -11.6250    0.0000 C   0  0
    5.0667  -10.9625    0.0000 O   0  0
  1  7  2  0
  1  3  1  0
  7  8  1  0
  2  8  1  0
  2  4  1  0
  3  9  1  0
  4  9  1  0
  3  5  1  0
  1 10  1  0
  4  6  1  0
 10 11  1  0
  5  6  1  0
 10 12  2  0
M  END
> <Source_Id>
C10841

> <Synonyms>
Anatoxin a
 Ethanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, (1R)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anatoxin a

> <Canonical_Smiles>
CC(=O)C1=CCCC2CCC1N2

> <MMDid>
7831

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    5.1699  -13.2587    0.0000 O   0  0
    5.9547  -13.2765    0.0000 C   0  0
    6.3547  -12.6121    0.0000 C   0  0  2  0  0  0
    6.3276  -13.9626    0.0000 O   0  0
    7.1362  -12.6264    0.0000 C   0  0
    5.9784  -11.9259    0.0000 C   0  0
    7.5135  -13.3083    0.0000 C   0  0
    7.5443  -11.9476    0.0000 C   0  0
    6.3861  -11.2583    0.0000 O   0  0
    8.3052  -13.3262    0.0000 C   0  0
    8.3360  -11.9697    0.0000 C   0  0
    8.7197  -12.6664    0.0000 C   0  0
    4.7523  -12.5326    0.0000 C   0  0  1  0  0  0
    4.1581  -11.6344    0.0000 C   0  0
    4.1581  -12.2492    0.0000 C   0  0
    3.2943  -11.6344    0.0000 C   0  0
    3.2495  -12.2492    0.0000 C   0  0
    2.8000  -11.0884    0.0000 N   0  0
    2.6870  -11.9935    0.0000 C   0  0
    2.3650  -12.6449    0.0000 C   0  0  2  0  0  0
    1.7583  -12.0375    0.0000 O   0  0
    2.7958  -10.2375    0.0000 C   0  0
  8 11  2  0
 10 12  2  0
 11 12  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  1  1
  5  7  2  0
  5  8  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 18  1  0
 19 20  1  0
  6  9  1  0
 20 21  1  1
 13  1  1  6
  7 10  1  0
 18 22  1  0
M  END
> <Source_Id>
C10842

> <Synonyms>
Anisodamine
 6-Hydroxyhyoscyamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anisodamine

> <Canonical_Smiles>
CN1C2C[C@@H](CC1[C@@H](O)C2)OC(=O)[C@@H](CO)c3ccccc3

> <MMDid>
7832

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    4.6907  -13.2587    0.0000 O   0  0
    5.4755  -13.2765    0.0000 C   0  0
    5.8797  -12.6121    0.0000 C   0  0
    5.8526  -13.9626    0.0000 O   0  0
    6.6612  -12.6264    0.0000 C   0  0
    5.4992  -11.9259    0.0000 C   0  0
    7.0343  -13.3083    0.0000 C   0  0
    7.0693  -11.9476    0.0000 C   0  0
    7.8260  -13.3262    0.0000 C   0  0
    7.8568  -11.9697    0.0000 C   0  0
    8.2405  -12.6664    0.0000 C   0  0
    4.2732  -12.5326    0.0000 C   0  0  1  0  0  0
    3.6831  -11.6344    0.0000 C   0  0
    3.6831  -12.2492    0.0000 C   0  0
    2.8193  -11.6344    0.0000 C   0  0
    2.7703  -12.2492    0.0000 C   0  0
    2.3208  -11.0884    0.0000 N   0  0
    2.2078  -11.9935    0.0000 C   0  0
    1.8900  -12.6449    0.0000 C   0  0
    2.3167  -10.2375    0.0000 C   0  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  5  7  2  0
  5  8  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 17  1  0
 18 19  1  0
 12  1  1  6
  7  9  1  0
 17 20  1  0
M  END
> <Source_Id>
C10843

> <Synonyms>
Apoatropine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apoatropine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)C(=C)c3ccccc3

> <MMDid>
7833

> <Molecular_Formula>
C17H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.157229

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   15.7207  -14.2101    0.0000 C   0  0  1  0  0  0
   15.1139  -13.2869    0.0000 C   0  0
   15.1139  -13.9185    0.0000 C   0  0
   14.2251  -13.2869    0.0000 C   0  0
   14.1803  -13.9185    0.0000 C   0  0
   13.7142  -12.7285    0.0000 N   0  0
   13.6012  -13.6544    0.0000 C   0  0  1  0  0  0
   13.2750  -14.3267    0.0000 C   0  0  2  0  0  0
   16.3754  -14.7807    0.0000 O   0  0
   17.1378  -14.7773    0.0000 C   0  0
   17.5138  -14.1122    0.0000 C   0  0
   17.5034  -15.4458    0.0000 O   0  0
   18.2831  -14.1087    0.0000 C   0  0
   17.1309  -13.4547    0.0000 C   0  0
   18.6659  -14.7738    0.0000 C   0  0
   18.6591  -13.4478    0.0000 C   0  0
   19.4359  -14.7704    0.0000 C   0  0
   19.4255  -13.4444    0.0000 C   0  0
   19.8120  -14.1053    0.0000 C   0  0
   12.8333  -13.5666    0.0000 O   0  0
   13.7083  -11.9000    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  5  6  1  0
  7  8  1  0
  1  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
  1  2  1  0
  8 20  1  1
  7 20  1  1
  6 21  1  0
M  END
> <Source_Id>
C10844

> <Synonyms>
Apohyoscine
 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apohyoscine

> <Canonical_Smiles>
CN1C2C[C@@H](CC1[C@H]3O[C@@H]23)OC(=O)C(=C)c4ccccc4

> <MMDid>
7834

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 40 46  0  0  0  0            999 V2000
    6.9167  -11.5625    0.0000 C   0  0
    7.7333  -11.5625    0.0000 C   0  0
    8.1417  -10.8564    0.0000 C   0  0
    7.7333  -10.1502    0.0000 C   0  0
    6.9167  -10.1502    0.0000 C   0  0
    6.5083  -10.8564    0.0000 C   0  0
    4.0917  -11.5667    0.0000 C   0  0  1  0  0  0
    3.5266  -10.7101    0.0000 C   0  0
    3.5266  -11.2958    0.0000 C   0  0
    2.6961  -10.7101    0.0000 C   0  0
    2.6513  -11.2958    0.0000 C   0  0
    2.2185  -10.1850    0.0000 N   0  0
    2.1096  -11.0526    0.0000 C   0  0
    1.8043  -11.6790    0.0000 C   0  0
    2.2143   -9.3674    0.0000 C   0  0
    4.7833  -14.4167    0.0000 C   0  0  1  0  0  0
    4.2141  -13.5560    0.0000 C   0  0
    4.2141  -14.1417    0.0000 C   0  0
    3.3836  -13.5560    0.0000 C   0  0
    3.3388  -14.1417    0.0000 C   0  0
    2.9060  -13.0308    0.0000 N   0  0
    2.7971  -13.8984    0.0000 C   0  0
    2.4918  -14.5249    0.0000 C   0  0
    2.9018  -12.2133    0.0000 C   0  0
    6.2083  -11.9750    0.0000 C   0  0  1  0  0  0
    5.5000  -12.3792    0.0000 C   0  0
    5.4953  -13.1957    0.0000 C   0  0
    6.1989  -13.6080    0.0000 C   0  0  1  0  0  0
    6.9161  -12.3873    0.0000 C   0  0
    6.9081  -13.1996    0.0000 C   0  0
    7.6064  -13.6127    0.0000 C   0  0
    8.3128  -13.2135    0.0000 C   0  0
    8.3208  -12.4012    0.0000 C   0  0
    7.6225  -11.9881    0.0000 C   0  0
    6.1958  -14.4208    0.0000 C   0  0
    5.4917  -14.8250    0.0000 O   0  0
    6.9042  -14.8292    0.0000 O   0  0
    5.5042  -11.5667    0.0000 C   0  0
    4.8000  -11.9750    0.0000 O   0  0
    5.5000  -10.7500    0.0000 O   0  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 20 21  1  0
 22 23  1  0
  8 10  1  0
 21 24  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 29 25  1  0
 11 12  1  0
 13 14  1  0
  1  2  2  0
 12 15  1  0
  2  3  1  0
  3  4  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  4  5  1  0
 28 35  1  1
  5  6  2  0
 35 36  1  0
 16 36  1  6
  6  1  1  0
 35 37  2  0
 25 38  1  1
  7  8  1  0
 38 39  1  0
  7 39  1  6
  7  9  1  0
 38 40  2  0
 25  1  1  6
M  END
> <Source_Id>
C10845

> <Synonyms>
Belladonnine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Belladonnine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@](C(=O)OC4CC5CCC(C4)N5C)(c6ccccc6)c7ccccc37

> <MMDid>
7835

> <Molecular_Formula>
C34H42N2O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.314458

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    3.9431   -5.3060    0.0000 C   0  0
    3.3668   -4.3703    0.0000 C   0  0
    3.2428   -4.8935    0.0000 C   0  0
    2.8976   -3.8993    0.0000 N   0  0
    2.8012   -4.6753    0.0000 C   0  0
    2.5250   -5.2350    0.0000 C   0  0
    2.8959   -3.1625    0.0000 C   0  0
    4.0681   -4.3703    0.0000 C   0  0
    4.5729   -5.0986    0.0000 C   0  0
    5.4934   -5.0922    0.0000 O   0  0
    5.9089   -4.2700    0.0000 C   0  0
    5.4083   -3.4959    0.0000 C   0  0
    4.4878   -3.5064    0.0000 C   0  0
    4.0208   -2.7459    0.0000 O   0  0
    5.8625   -2.7000    0.0000 C   0  0
  4  7  1  0
  9  1  1  0
  8  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
  3  4  1  0
 13 14  2  0
  5  6  1  0
 12 15  1  0
M  END
> <Source_Id>
C10846

> <Synonyms>
Bellendine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bellendine

> <Canonical_Smiles>
CN1C2CCC1C3=C(C2)OC=C(C)C3=O

> <MMDid>
7836

> <Molecular_Formula>
C12H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.110279

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    5.8108  -12.3465    0.0000 O   0  0
    6.2004  -13.1430    0.0000 C   0  0
    6.9521  -13.1396    0.0000 C   0  0
    5.8383  -13.7430    0.0000 O   0  0
    7.3280  -13.7913    0.0000 C   0  0
    7.3245  -12.4878    0.0000 C   0  0
    8.0797  -13.7913    0.0000 C   0  0
    8.0832  -12.4878    0.0000 C   0  0
    8.4590  -13.1396    0.0000 C   0  0
    4.8690  -12.5576    0.0000 C   0  0  2  0  0  0
    4.2789  -11.6594    0.0000 C   0  0  1  0  0  0
    4.2789  -12.2743    0.0000 C   0  0
    3.4151  -11.6594    0.0000 C   0  0
    3.3662  -12.2743    0.0000 C   0  0
    2.9167  -11.1134    0.0000 N   0  0
    2.8036  -12.0185    0.0000 C   0  0
    2.4858  -12.6699    0.0000 C   0  0
    2.9125  -10.2625    0.0000 C   0  0
    4.6625  -10.9333    0.0000 C   0  0
    5.4834  -10.9125    0.0000 O   0  0
    4.2458  -10.2166    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8  9  2  0
  1  2  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 11 19  1  1
 19 20  1  0
 19 21  2  0
 10  1  1  1
M  END
> <Source_Id>
C10847

> <Synonyms>
Benzoylecgonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzoylecgonine

> <Canonical_Smiles>
CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O

> <MMDid>
7837

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    4.8607  -12.5159    0.0000 C   0  0  2  0  0  0
    4.2748  -11.6177    0.0000 C   0  0
    4.2748  -12.2284    0.0000 C   0  0
    3.4109  -11.6177    0.0000 C   0  0
    3.3620  -12.2284    0.0000 C   0  0
    2.9125  -11.0676    0.0000 N   0  0
    2.7994  -11.9727    0.0000 C   0  0
    2.4816  -12.6241    0.0000 C   0  0
    2.9083  -10.2166    0.0000 C   0  0
    5.7139  -12.2353    0.0000 O   0  0
    6.1043  -13.0378    0.0000 C   0  0
    6.8602  -13.0344    0.0000 C   0  0
    5.7422  -13.6419    0.0000 O   0  0
    7.2361  -13.6902    0.0000 C   0  0
    7.2326  -12.3784    0.0000 C   0  0
    7.9919  -13.6902    0.0000 C   0  0
    7.9954  -12.3784    0.0000 C   0  0
    8.3754  -13.0344    0.0000 C   0  0
  7  8  1  0
  6  9  1  0
  1 10  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
M  END
> <Source_Id>
C10848
C11381

> <Synonyms>
Tropacocaine
Benzoyltropein
 Benzoyltropine

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tropacocaine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)c3ccccc3

> <MMDid>
7838

> <Molecular_Formula>
C15H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.141579

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    6.5471  -12.6082    0.0000 C   0  0  2  0  0  0
    7.3142  -12.6078    0.0000 C   0  0
    7.5521  -11.8783    0.0000 C   0  0
    6.9320  -11.4296    0.0000 S   0  0
    6.3084  -11.8791    0.0000 S   0  0
    5.3657  -13.2545    0.0000 O   0  0
    6.1463  -13.2723    0.0000 C   0  0
    6.5193  -13.9543    0.0000 O   0  0
    4.9482  -12.5326    0.0000 C   0  0  1  0  0  0
    4.3622  -11.6385    0.0000 C   0  0
    4.3622  -12.2492    0.0000 C   0  0
    3.5026  -11.6385    0.0000 C   0  0
    3.4536  -12.2492    0.0000 C   0  0
    3.0042  -11.0926    0.0000 N   0  0
    2.8953  -11.9935    0.0000 C   0  0
    2.5775  -12.6408    0.0000 C   0  0
    3.0000  -10.2458    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  2  1  0
  2  3  1  0
  6  7  1  0
  1  7  1  1
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 14  1  0
 15 16  1  0
  9  6  1  6
  7  8  2  0
 14 17  1  0
M  END
> <Source_Id>
C10849

> <Synonyms>
Brugine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brugine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3

> <MMDid>
7839

> <Molecular_Formula>
C12H19NO2S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.085721

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
   14.4824   -8.1503    0.0000 O   0  0
   13.6648   -8.2659    0.0000 C   0  0  2  0  0  0
   13.0997   -7.4052    0.0000 C   0  0
   13.0997   -7.9951    0.0000 C   0  0  2  0  0  0
   12.2734   -7.4052    0.0000 C   0  0
   12.2244   -7.9951    0.0000 C   0  0
   11.7958   -6.8843    0.0000 N   0  0
   11.6869   -7.7477    0.0000 C   0  0
   11.3816   -8.3741    0.0000 C   0  0
   13.0916   -8.7792    0.0000 O   0  0
   12.2166   -8.7792    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
  8  9  1  0
  2  1  1  1
  4 10  1  6
  2  3  1  0
  6 11  1  0
M  END
> <Source_Id>
C10850

> <Synonyms>
Calystegin A3
 Calystegine A3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calystegin A3

> <Canonical_Smiles>
O[C@@H]1CC2CCC(O)(N2)[C@@H]1O

> <MMDid>
7840

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   10.8574   -8.4420    0.0000 O   0  0
   10.0398   -8.5575    0.0000 C   0  0  2  0  0  0
    9.4747   -7.6968    0.0000 C   0  0  2  0  0  0
    9.4747   -8.2867    0.0000 C   0  0  2  0  0  0
    8.6484   -7.6968    0.0000 C   0  0
    8.5994   -8.2867    0.0000 C   0  0
    8.1708   -7.1759    0.0000 N   0  0
    8.0619   -8.0393    0.0000 C   0  0
    7.7566   -8.6657    0.0000 C   0  0
    9.4666   -9.0708    0.0000 O   0  0
    8.5916   -9.0708    0.0000 O   0  0
    9.8666   -6.9708    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
  8  9  1  0
  2  1  1  1
  4 10  1  6
  2  3  1  0
  6 11  1  0
  3 12  1  6
M  END
> <Source_Id>
C10851

> <Synonyms>
Calystegin B2
 Calystegine B2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calystegin B2

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)C2CCC(O)(N2)[C@@H]1O

> <MMDid>
7841

> <Molecular_Formula>
C7H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.084459

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    7.4614  -13.4496    0.0000 C   0  0
    7.8717  -14.1612    0.0000 C   0  0
    8.6941  -14.1627    0.0000 C   0  0
    9.1024  -13.4549    0.0000 C   0  0
    8.6962  -12.7434    0.0000 C   0  0
    7.8775  -12.7397    0.0000 C   0  0
    4.9767  -13.4644    0.0000 O   0  0
    5.4787  -12.7602    0.0000 C   0  0
    5.0182  -12.0560    0.0000 O   0  0
    4.2399  -12.2326    0.0000 C   0  0  2  0  0  0
    3.6664  -11.3552    0.0000 C   0  0  1  0  0  0
    3.6664  -11.9534    0.0000 C   0  0
    2.8234  -11.3552    0.0000 C   0  0
    2.7745  -11.9534    0.0000 C   0  0
    2.3375  -10.8175    0.0000 N   0  0
    2.2287  -11.7019    0.0000 C   0  0
    1.9150  -12.3408    0.0000 C   0  0
    2.3334   -9.9917    0.0000 C   0  0
    4.0416  -10.6458    0.0000 C   0  0
    4.8417  -10.6250    0.0000 O   0  0
    3.6333   -9.9458    0.0000 O   0  0
    5.2375   -9.9292    0.0000 C   0  0
    6.2217  -12.7609    0.0000 C   0  0
    6.6406  -13.4630    0.0000 C   0  0
  7  8  2  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 11 19  1  1
 19 20  1  0
 19 21  2  0
 20 22  1  0
 10  9  1  1
  8 23  1  0
  1  2  2  0
 23 24  2  0
 24  1  1  0
M  END
> <Source_Id>
C10852

> <Synonyms>
Cinnamoylcocaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinnamoylcocaine

> <Canonical_Smiles>
COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)\C=C\c3ccccc3

> <MMDid>
7842

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    5.9083  -12.6083    0.0000 C   0  0
    6.6875  -12.6083    0.0000 C   0  0
    7.0771  -11.9336    0.0000 C   0  0
    6.6875  -11.2588    0.0000 C   0  0
    5.9083  -11.2588    0.0000 C   0  0
    5.5188  -11.9336    0.0000 C   0  0
    4.7199  -13.2587    0.0000 O   0  0
    5.5047  -13.2765    0.0000 C   0  0
    5.8818  -13.9626    0.0000 O   0  0
    4.3023  -12.5326    0.0000 C   0  0  1  0  0  0
    3.7122  -11.6344    0.0000 C   0  0
    3.7122  -12.2492    0.0000 C   0  0
    2.8484  -11.6344    0.0000 C   0  0
    2.7995  -12.2492    0.0000 C   0  0
    2.3500  -11.0884    0.0000 N   0  0
    2.2370  -11.9935    0.0000 C   0  0
    1.9191  -12.6449    0.0000 C   0  0
    2.3458  -10.2375    0.0000 C   0  0
    7.8542  -11.9333    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 10  7  1  6
  8  1  1  0
 15 18  1  0
  8  9  2  0
  3 19  1  0
M  END
> <Source_Id>
C10853

> <Synonyms>
Cochlearine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cochlearine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)c3cccc(O)c3

> <MMDid>
7843

> <Molecular_Formula>
C15H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.136494

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    6.4292  -12.7792    0.0000 C   0  0
    7.2125  -12.7792    0.0000 C   0  0
    7.6021  -12.1002    0.0000 C   0  0
    7.2125  -11.4213    0.0000 C   0  0
    6.4292  -11.4213    0.0000 C   0  0
    6.0354  -12.1002    0.0000 C   0  0
    5.2324  -13.4337    0.0000 O   0  0
    6.0213  -13.4515    0.0000 C   0  0
    6.4026  -14.1376    0.0000 O   0  0
    4.8148  -12.7034    0.0000 C   0  0  1  0  0  0
    4.2206  -11.8010    0.0000 C   0  0
    4.2206  -12.4159    0.0000 C   0  0
    3.3526  -11.8010    0.0000 C   0  0
    3.3036  -12.4159    0.0000 C   0  0
    2.8500  -11.2509    0.0000 N   0  0
    2.7370  -12.1602    0.0000 C   0  0
    2.4191  -12.8158    0.0000 C   0  0
    2.8458  -10.3958    0.0000 C   0  0
    7.5958  -10.7458    0.0000 O   0  0
    6.0417  -10.7417    0.0000 O   0  0
    6.4333  -10.0625    0.0000 C   0  0
    7.2083  -10.0708    0.0000 C   0  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 10  7  1  6
  8  1  1  0
 15 18  1  0
  8  9  2  0
  4 19  1  0
  3  4  1  0
  5 20  1  0
  4  5  2  0
 20 21  1  0
  5  6  1  0
 19 22  1  0
M  END
> <Source_Id>
C10854

> <Synonyms>
Convolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convolamine

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)OC2CC3CCC(C2)N3C

> <MMDid>
7844

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    6.4292  -12.7792    0.0000 C   0  0
    7.2125  -12.7792    0.0000 C   0  0
    7.6021  -12.1002    0.0000 C   0  0
    7.2125  -11.4213    0.0000 C   0  0
    6.4292  -11.4213    0.0000 C   0  0
    6.0354  -12.1002    0.0000 C   0  0
    5.2324  -13.4337    0.0000 O   0  0
    6.0213  -13.4515    0.0000 C   0  0
    6.4026  -14.1376    0.0000 O   0  0
    4.8148  -12.7034    0.0000 C   0  0  1  0  0  0
    4.2206  -11.8010    0.0000 C   0  0
    4.2206  -12.4159    0.0000 C   0  0
    3.3526  -11.8010    0.0000 C   0  0
    3.3036  -12.4159    0.0000 C   0  0
    2.8500  -11.2509    0.0000 N   0  0
    2.7370  -12.1602    0.0000 C   0  0
    2.4191  -12.8158    0.0000 C   0  0
    2.8458  -10.3958    0.0000 O   0  0
    7.5958  -10.7458    0.0000 O   0  0
    6.0417  -10.7417    0.0000 O   0  0
    6.4333  -10.0625    0.0000 C   0  0
    7.2083  -10.0708    0.0000 C   0  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 10  7  1  6
  8  1  1  0
 15 18  1  0
  8  9  2  0
  4 19  1  0
  3  4  1  0
  5 20  1  0
  4  5  2  0
 20 21  1  0
  5  6  1  0
 19 22  1  0
M  END
> <Source_Id>
C10855

> <Synonyms>
Convoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convoline

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)OC2CC3CCC(C2)N3O

> <MMDid>
7845

> <Molecular_Formula>
C16H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.141974

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    6.4333  -12.7750    0.0000 C   0  0
    7.2208  -12.7750    0.0000 C   0  0
    7.6146  -12.0961    0.0000 C   0  0
    7.2208  -11.4129    0.0000 C   0  0
    6.4333  -11.4129    0.0000 C   0  0
    6.0396  -12.0961    0.0000 C   0  0
    5.2324  -13.4337    0.0000 O   0  0
    6.0255  -13.4515    0.0000 C   0  0
    6.4068  -14.1460    0.0000 O   0  0
    4.8107  -12.6992    0.0000 C   0  0  1  0  0  0
    4.2164  -11.7927    0.0000 C   0  0
    4.2164  -12.4159    0.0000 C   0  0
    3.3443  -11.7927    0.0000 C   0  0
    3.2953  -12.4159    0.0000 C   0  0
    2.8417  -11.2426    0.0000 N   0  0
    2.7245  -12.1560    0.0000 C   0  0
    2.4066  -12.8158    0.0000 C   0  0
    7.6083  -10.7375    0.0000 O   0  0
    6.0458  -10.7333    0.0000 O   0  0
    6.4375  -10.0500    0.0000 C   0  0
    7.2167  -10.0583    0.0000 C   0  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 10  7  1  6
  8  1  1  0
  4 18  1  0
  8  9  2  0
  5 19  1  0
  3  4  1  0
 19 20  1  0
  4  5  2  0
 18 21  1  0
M  END
> <Source_Id>
C10856

> <Synonyms>
Convolvine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Convolvine

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)OC2CC3CCC(C2)N3

> <MMDid>
7846

> <Molecular_Formula>
C16H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.147059

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   14.2515   -7.0101    0.0000 C   0  0
   13.6751   -6.0745    0.0000 C   0  0
   13.5512   -6.5976    0.0000 C   0  0
   13.2059   -5.6077    0.0000 N   0  0
   13.1137   -6.3794    0.0000 C   0  0
   12.8375   -6.9392    0.0000 C   0  0
   13.2042   -4.8750    0.0000 C   0  0
   14.3723   -6.0745    0.0000 C   0  0
   14.8729   -6.7986    0.0000 C   0  0
   15.7934   -6.7922    0.0000 O   0  0
   16.2047   -5.9742    0.0000 C   0  0
   15.7041   -5.2042    0.0000 C   0  0
   14.7878   -5.2148    0.0000 C   0  0
   14.3292   -4.4584    0.0000 O   0  0
   16.1583   -4.4125    0.0000 C   0  0
   17.1199   -5.9653    0.0000 C   0  0
  4  7  1  0
  9  1  1  0
  8  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
  3  4  1  0
 13 14  2  0
  5  6  1  0
 12 15  1  0
 11 16  1  0
M  END
> <Source_Id>
C10857

> <Synonyms>
Darlingine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Darlingine

> <Canonical_Smiles>
CN1C2CCC1C3=C(C2)OC(=C(C)C3=O)C

> <MMDid>
7847

> <Molecular_Formula>
C13H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.125929

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
   11.9723   -6.0601    0.0000 C   0  0
   11.1502   -5.4786    0.0000 C   0  0
   11.1054   -6.0601    0.0000 C   0  0
   10.6726   -4.9577    0.0000 N   0  0
   10.5679   -5.8169    0.0000 C   0  0
   10.2666   -6.4392    0.0000 C   0  0
   10.6667   -4.1459    0.0000 C   0  0
   11.9723   -5.4786    0.0000 C   0  0  2  0  0  0
   12.5271   -6.3319    0.0000 C   0  0  1  0  0  0
   13.3459   -6.2542    0.0000 O   0  0
   12.3458   -4.7667    0.0000 C   0  0
   13.1500   -4.7417    0.0000 O   0  0
   11.9417   -4.0625    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  9  1  1  0
  8  2  1  0
  8  9  1  0
  1  3  1  0
  9 10  1  1
  2  4  1  0
  8 11  1  1
  2  5  1  0
 11 12  1  0
  3  6  1  0
 11 13  2  0
M  END
> <Source_Id>
C10858

> <Synonyms>
Ecgonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ecgonine

> <Canonical_Smiles>
CN1C2CCC1[C@H]([C@@H](O)C2)C(=O)O

> <MMDid>
7848

> <Molecular_Formula>
C9H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.105194

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   16.9583  -12.9625    0.0000 C   0  0
   17.3667  -13.6750    0.0000 C   0  0
   18.1837  -13.6776    0.0000 C   0  0
   18.5924  -12.9677    0.0000 C   0  0
   18.1883  -12.2594    0.0000 C   0  0
   17.3712  -12.2568    0.0000 C   0  0
   15.7598  -14.3018    0.0000 C   0  0
   14.9251  -13.7119    0.0000 C   0  0
   14.8803  -14.3018    0.0000 C   0  0
   14.4434  -13.1826    0.0000 N   0  0
   14.3345  -14.0544    0.0000 C   0  0
   14.0292  -14.6850    0.0000 C   0  0
   14.4375  -12.3583    0.0000 C   0  0
   15.7598  -13.7119    0.0000 C   0  0  1  0  0  0
   16.3230  -14.5777    0.0000 C   0  0  2  0  0  0
   16.7250  -15.2833    0.0000 O   0  0
   16.1417  -12.9833    0.0000 C   0  0  3  0  0  0
   15.7292  -12.2708    0.0000 O   0  0
   17.5458  -15.2833    0.0000 C   0  0
   17.9500  -14.5750    0.0000 C   0  0
   17.9500  -15.9916    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 10  1  0
 11 12  1  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  6
  3  4  2  0
 14 17  1  6
 17  1  1  0
  4  5  1  0
 17 18  1  4
  5  6  2  0
 16 19  1  0
 15  7  1  0
 19 20  1  0
 14  8  1  0
 19 21  2  0
M  END
> <Source_Id>
C10859

> <Synonyms>
Knightinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Knightinol

> <Canonical_Smiles>
CN1C2CCC1[C@H](C(O)c3ccccc3)[C@@H](C2)OC(=O)C

> <MMDid>
7849

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   11.5106  -10.1117    0.0000 C   0  0  1  0  0  0
   11.8913  -10.8101    0.0000 O   0  0
   12.6868  -10.8322    0.0000 C   0  0
   13.1059  -10.1519    0.0000 C   0  0  1  0  0  0
   13.9014  -10.1741    0.0000 C   0  0
   13.0674  -11.5388    0.0000 O   0  0
   10.9372   -9.2386    0.0000 C   0  0
   10.9372   -9.8326    0.0000 C   0  0
   10.1026   -9.2386    0.0000 C   0  0
   10.0537   -9.8326    0.0000 C   0  0
    9.6167   -8.7051    0.0000 N   0  0
    9.5037   -9.5852    0.0000 C   0  0
    9.1983  -10.2157    0.0000 C   0  0
    9.6125   -7.8791    0.0000 C   0  0
   12.7000   -9.4542    0.0000 O   0  0
   14.3294   -9.4714    0.0000 C   0  0
   15.1494   -9.4945    0.0000 C   0  0
   15.5815   -8.7959    0.0000 C   0  0
   15.1890   -8.0745    0.0000 C   0  0
   14.3685   -8.0516    0.0000 C   0  0
   13.9405   -8.7502    0.0000 C   0  0
  1  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 11  1  0
 12 13  1  0
  3  4  1  0
 11 14  1  0
  4 15  1  6
  5 16  1  0
  4  5  1  0
  3  6  2  0
  1  2  1  6
  2  3  1  0
  1  7  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <Source_Id>
C10860

> <Synonyms>
Littorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Littorine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)[C@H](O)Cc3ccccc3

> <MMDid>
7850

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   14.5065   -7.6076    0.0000 C   0  0  1  0  0  0
   14.8871   -8.3143    0.0000 O   0  0
   15.6868   -8.3364    0.0000 C   0  0
   16.1100   -7.6520    0.0000 C   0  0
   16.9098   -7.6741    0.0000 C   0  0
   16.0673   -9.0429    0.0000 O   0  0
   13.9289   -6.7343    0.0000 C   0  0
   13.9289   -7.3326    0.0000 C   0  0
   13.0859   -6.7343    0.0000 C   0  0
   13.0369   -7.3326    0.0000 C   0  0
   12.6000   -6.1967    0.0000 N   0  0
   12.4911   -7.0810    0.0000 C   0  0  1  0  0  0
   12.1817   -7.7158    0.0000 C   0  0  2  0  0  0
   12.5958   -5.3667    0.0000 C   0  0
   15.7000   -6.9500    0.0000 C   0  0
   11.8875   -6.7333    0.0000 O   0  0
   11.4750   -7.3125    0.0000 O   0  0
   17.3376   -6.9712    0.0000 C   0  0
  2  3  1  0
  3  6  2  0
  1  7  1  0
  1  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 11  1  0
 12 13  1  0
  1  2  1  6
 11 14  1  0
  3  4  1  0
  4 15  1  0
 12 16  1  1
  4  5  2  0
 13 17  1  1
  5 18  1  0
M  END
> <Source_Id>
C10861

> <Synonyms>
Meteloidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Meteloidine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)O[C@H]1CC2[C@H](O)[C@H](O)C(C1)N2C

> <MMDid>
7851

> <Molecular_Formula>
C13H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.147059

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    4.6907  -13.0545    0.0000 O   0  0
    5.4797  -13.0723    0.0000 C   0  0
    5.8797  -12.4038    0.0000 C   0  0  1  0  0  0
    5.8526  -13.7626    0.0000 O   0  0
    6.6654  -12.4181    0.0000 C   0  0
    5.5034  -11.7134    0.0000 C   0  0
    7.0426  -13.1042    0.0000 C   0  0
    7.0734  -11.7351    0.0000 C   0  0
    5.9111  -11.0458    0.0000 O   0  0
    7.8385  -13.1221    0.0000 C   0  0
    7.8693  -11.7614    0.0000 C   0  0
    8.2572  -12.4581    0.0000 C   0  0
    4.2690  -12.3242    0.0000 C   0  0  1  0  0  0
    3.6706  -11.4219    0.0000 C   0  0
    3.6706  -12.0409    0.0000 C   0  0
    2.8026  -11.4219    0.0000 C   0  0
    2.7578  -12.0409    0.0000 C   0  0
    2.3083  -10.8717    0.0000 N   0  0
    2.1953  -11.7852    0.0000 C   0  0
    1.8691  -12.4366    0.0000 C   0  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
 10 12  2  0
 11 12  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  1  6
  5  7  2  0
  5  8  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 18  1  0
 19 20  1  0
 13  1  1  6
M  END
> <Source_Id>
C10862

> <Synonyms>
Norhyoscyamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norhyoscyamine

> <Canonical_Smiles>
OC[C@@H](C(=O)OC1CC2CCC(C1)N2)c3ccccc3

> <MMDid>
7852

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    5.6458  -12.6125    0.0000 C   0  0
    6.4292  -12.6125    0.0000 C   0  0
    6.8187  -11.9336    0.0000 C   0  0
    6.4292  -11.2546    0.0000 C   0  0
    5.6458  -11.2546    0.0000 C   0  0
    5.2521  -11.9336    0.0000 C   0  0
    4.4490  -13.2629    0.0000 O   0  0
    5.2380  -13.2806    0.0000 C   0  0
    5.6193  -13.9710    0.0000 O   0  0
    4.0315  -12.5326    0.0000 C   0  0  1  0  0  0
    3.4372  -11.6302    0.0000 C   0  0
    3.4372  -12.2492    0.0000 C   0  0
    2.5693  -11.6302    0.0000 C   0  0
    2.5203  -12.2492    0.0000 C   0  0
    2.0667  -11.0842    0.0000 N   0  0
    1.9536  -11.9935    0.0000 C   0  0
    1.6358  -12.6491    0.0000 C   0  0
    2.0625  -10.2292    0.0000 C   0  0
    6.8167  -10.5750    0.0000 O   0  0
    7.5958  -11.9333    0.0000 O   0  0
    7.9875  -11.2542    0.0000 C   0  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 15  1  0
 16 17  1  0
 10  7  1  6
  8  1  1  0
 15 18  1  0
  8  9  2  0
  4 19  1  0
  3  4  1  0
  3 20  1  0
  4  5  2  0
 20 21  1  0
M  END
> <Source_Id>
C10863

> <Synonyms>
Phyllalbine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phyllalbine

> <Canonical_Smiles>
COc1cc(ccc1O)C(=O)OC2CC3CCC(C2)N3C

> <MMDid>
7853

> <Molecular_Formula>
C16H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.147059

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   17.4482  -15.6118    0.0000 C   0  0
   16.8872  -14.7594    0.0000 C   0  0
   16.8872  -15.3451    0.0000 C   0  0
   16.0651  -14.7594    0.0000 C   0  0
   16.0203  -15.3451    0.0000 C   0  0
   15.5917  -14.2384    0.0000 N   0  0
   15.4828  -15.1019    0.0000 C   0  0
   15.1816  -15.7200    0.0000 C   0  0
   15.5875  -13.4542    0.0000 C   0  0
   16.6167  -14.1959    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  1  2  1  0
  4 10  1  0
M  END
> <Source_Id>
C10864

> <Synonyms>
Physoperuvine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Physoperuvine

> <Canonical_Smiles>
CN1C2CCCC1(O)CC2

> <MMDid>
7854

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    4.2333  -11.6875    0.0000 N   0  0
    4.4169  -12.1719    0.0000 C   0  0
    4.4169  -12.7117    0.0000 C   0  0
    5.1724  -12.1719    0.0000 C   0  0
    5.2172  -12.7117    0.0000 C   0  0
    5.7089  -12.4893    0.0000 C   0  0
    5.9892  -13.0574    0.0000 C   0  0
    3.7958  -12.5333    0.0000 C   0  0
    3.6083  -13.2292    0.0000 C   0  0
    4.2292  -10.6292    0.0000 C   0  0
    6.4958  -13.5667    0.0000 O   0  0
  5  7  1  0
  6  7  1  0
  2  8  1  0
  2  4  1  0
  8  9  1  0
  3  9  1  0
  1  3  1  0
  4  1  1  0
  3  5  1  0
  1 10  1  0
  4  6  1  0
  7 11  2  0
M  END
> <Source_Id>
C10865

> <Synonyms>
Pseudopelletierine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pseudopelletierine

> <Canonical_Smiles>
CN1C2CCCC1CC(=O)C2

> <MMDid>
7855

> <Molecular_Formula>
C9H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.115364

$$$$

  SciTegic01210910582D

 11 13  0  0  0  0            999 V2000
    6.4065  -12.6867    0.0000 C   0  0
    5.8956  -11.9052    0.0000 C   0  0
    5.8956  -12.4409    0.0000 C   0  0
    5.1443  -11.9052    0.0000 C   0  0
    5.1036  -12.4409    0.0000 C   0  0
    4.7125  -11.4301    0.0000 N   0  0
    4.6120  -12.2185    0.0000 C   0  0  1  0  0  0
    4.3358  -12.7824    0.0000 C   0  0
    4.7083  -10.7125    0.0000 C   0  0
    4.0750  -11.9042    0.0000 O   0  0
    5.4125  -13.4875    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  1  2  1  0
  7 10  1  1
  1  3  1  0
  8 11  1  0
  1 11  1  0
M  END
> <Source_Id>
C10866

> <Synonyms>
Scopoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scopoline

> <Canonical_Smiles>
CN1C2CC3CC1C(O3)[C@H]2O

> <MMDid>
7856

> <Molecular_Formula>
C8H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.094629

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    8.5015   -6.9893    0.0000 C   0  0
    7.9418   -6.0787    0.0000 C   0  0
    7.8220   -6.5851    0.0000 C   0  0
    7.4851   -5.6202    0.0000 N   0  0
    7.3928   -6.3753    0.0000 C   0  0
    7.1250   -6.9183    0.0000 C   0  0
    7.4834   -4.9042    0.0000 C   0  0
    8.6223   -6.0787    0.0000 C   0  0
    9.1104   -6.7861    0.0000 C   0  0
   10.0059   -6.7797    0.0000 O   0  0
   10.4089   -5.9784    0.0000 C   0  0  1  0  0  0
    9.9208   -5.2292    0.0000 C   0  0
    9.0295   -5.2398    0.0000 C   0  0
    8.5792   -4.5000    0.0000 O   0  0
   11.2991   -5.9694    0.0000 C   0  0
   11.7509   -6.7388    0.0000 C   0  0
   12.6411   -6.7299    0.0000 C   0  0
   13.0784   -5.9548    0.0000 C   0  0
   12.6256   -5.1845    0.0000 C   0  0
   11.7354   -5.1935    0.0000 C   0  0
  2  5  1  0
  3  6  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  3  4  1  0
 13 14  2  0
  5  6  1  0
 11 15  1  1
  4  7  1  0
  9  1  1  0
  8  2  1  0
  1  3  1  0
  2  4  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <Source_Id>
C10867

> <Synonyms>
Strobamine
 Cyclohepta(6)pyran-5,8-imin-4(5H)-one, 2,3,6,7,8,9-hexahydro-10-methyl-2-phenyl-,(2alpha,5beta,8beta)-(+)-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Strobamine

> <Canonical_Smiles>
CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)c4ccccc4

> <MMDid>
7857

> <Molecular_Formula>
C17H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.141579

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   14.3208   -9.1083    0.0000 O   0  0
   14.7240   -9.7903    0.0000 C   0  0
   15.5188   -9.7849    0.0000 C   0  0
   15.9177  -10.4669    0.0000 C   0  0
   14.3245  -10.4800    0.0000 O   0  0
   15.8951   -9.0749    0.0000 C   0  0
   16.7385  -10.4607    0.0000 C   0  0
   13.5107   -9.2367    0.0000 C   0  0  2  0  0  0
   12.9456   -8.3718    0.0000 C   0  0
   12.9456   -8.9659    0.0000 C   0  0
   12.1109   -8.3718    0.0000 C   0  0
   12.0619   -8.9659    0.0000 C   0  0
   11.6292   -7.8425    0.0000 N   0  0
   11.5203   -8.7144    0.0000 C   0  0
   11.2108   -9.3449    0.0000 C   0  0
   11.6250   -7.0208    0.0000 C   0  0
  2  5  2  0
  2  3  1  0
  3  6  1  0
  4  7  1  0
  3  4  2  0
  1  2  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 13  1  0
 14 15  1  0
 13 16  1  0
  8  1  1  1
M  END
> <Source_Id>
C10868

> <Synonyms>
Tigloidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tigloidine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)OC1CC2CCC(C1)N2C

> <MMDid>
7858

> <Molecular_Formula>
C13H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.157229

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    7.6446  -13.2807    0.0000 C   0  0
    4.8440  -12.5034    0.0000 C   0  0  1  0  0  0
    5.2288  -13.2143    0.0000 O   0  0
    6.0327  -13.2364    0.0000 C   0  0
    6.4559  -12.5478    0.0000 C   0  0
    7.2598  -12.5699    0.0000 C   0  0
    6.4132  -13.9471    0.0000 O   0  0
    4.2664  -11.6260    0.0000 C   0  0
    4.2664  -12.2284    0.0000 C   0  0
    3.4193  -11.6260    0.0000 C   0  0
    3.3703  -12.2284    0.0000 C   0  0
    2.9292  -11.0884    0.0000 N   0  0
    2.8203  -11.9768    0.0000 C   0  0  1  0  0  0
    2.5066  -12.6158    0.0000 C   0  0
    2.9250  -10.2542    0.0000 C   0  0
    2.3208  -11.4792    0.0000 O   0  0
    7.6583  -11.8625    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  3  4  1  0
  4  7  2  0
  2  8  1  0
  2  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 12  1  0
 13 14  1  0
  2  3  1  6
 12 15  1  0
  4  5  1  0
 13 16  1  1
  6 17  1  0
M  END
> <Source_Id>
C10869

> <Synonyms>
Valeroidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valeroidine

> <Canonical_Smiles>
CC(C)CC(=O)O[C@@H]1CC2C[C@@H](O)C(C1)N2C

> <MMDid>
7859

> <Molecular_Formula>
C13H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.167794

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    5.0405   -1.7286    0.0000 C   0  0  1  0  0  0
    4.3269   -2.1238    0.0000 C   0  0  1  0  0  0
    4.3127   -2.9418    0.0000 O   0  0
    5.0100   -3.3610    0.0000 C   0  0  1  0  0  0
    5.7277   -2.9658    0.0000 C   0  0  2  0  0  0
    5.7439   -2.1514    0.0000 C   0  0  2  0  0  0
    3.2282   -1.2862    0.0000 O   0  0
    5.0560   -0.9121    0.0000 O   0  0
    6.4580   -1.7571    0.0000 O   0  0
    6.4259   -3.3876    0.0000 O   0  0
    4.9997   -4.1775    0.0000 C   0  0
    5.6985   -4.5983    0.0000 O   0  0
   -1.0125   -0.4583    0.0000 C   0  0
   -1.0125   -1.2750    0.0000 C   0  0
   -0.3046   -1.6833    0.0000 C   0  0
   -0.3046   -0.0500    0.0000 C   0  0
    0.4032   -0.4583    0.0000 C   0  0
    0.3997   -1.2750    0.0000 C   0  0
    1.1040   -1.6864    0.0000 C   0  0
    1.8119   -1.2811    0.0000 C   0  0
    1.8155   -0.4644    0.0000 C   0  0
    1.1111   -0.0531    0.0000 C   0  0
    1.1005   -2.5030    0.0000 C   0  0
    0.3952   -2.9062    0.0000 C   0  0
    0.3917   -3.7228    0.0000 C   0  0
    1.8075   -2.9123    0.0000 C   0  0
    1.8040   -3.7289    0.0000 C   0  0
    1.0929   -4.1338    0.0000 C   0  0
    1.2597   -4.9360    0.0000 O   0  0
    2.0737   -5.0278    0.0000 C   0  0
    2.4111   -4.2825    0.0000 O   0  0
   -1.7184   -0.0496    0.0000 O   0  0
   -1.7184   -1.6837    0.0000 O   0  0
   -2.4248   -0.4576    0.0000 C   0  0
   -2.4248   -1.2757    0.0000 C   0  0
    2.5275   -0.0592    0.0000 C   0  0
    3.2319   -0.4705    0.0000 O   0  0
    2.5205   -1.6925    0.0000 C   0  0
    2.5169   -2.5091    0.0000 O   0  0
    3.9398   -0.0653    0.0000 C   0  0
    4.6441   -0.4766    0.0000 C   0  0
    3.9433    0.7514    0.0000 O   0  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4 11  1  1
 19 23  1  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 28  1  0
 27 26  1  0
 26 23  2  0
  2  7  1  1
  1  2  1  0
 13 14  1  0
 14 15  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 15 18  1  0
 13 32  1  0
 17 16  1  0
 14 33  1  0
 16 13  2  0
 32 34  1  0
  1  8  1  6
 33 35  1  0
  2  3  1  0
 21 36  1  0
  6  9  1  1
 36 37  1  0
  3  4  1  0
 20 38  1  0
 38  7  1  0
  5 10  1  6
 38 39  2  0
  4  5  1  0
 37 40  1  0
 17 18  2  0
 40 41  1  0
 18 19  1  0
 40 42  2  0
M  END
> <Source_Id>
C10870

> <Synonyms>
Phyllanthostatin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phyllanthostatin A

> <Canonical_Smiles>
COc1cc2cc(COC(=O)C)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(c4ccc5OCOc5c4)c2cc1OC

> <MMDid>
7860

> <Molecular_Formula>
C29H30O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.168645

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    4.9749  -12.7530    0.0000 C   0  0
    4.9749  -13.5822    0.0000 C   0  0
    5.6953  -13.9947    0.0000 C   0  0
    6.4115  -13.5822    0.0000 C   0  0
    6.4115  -12.7530    0.0000 C   0  0
    5.6953  -12.3364    0.0000 C   0  0
    4.2704  -11.5042    0.0000 C   0  0
    4.2704   -9.8458    0.0000 C   0  0
    4.9866  -10.2625    0.0000 C   0  0
    4.9830  -11.0917    0.0000 C   0  0
    5.6999  -11.5072    0.0000 C   0  0  2  0  0  0
    5.7070   -9.8489    0.0000 C   0  0  1  0  0  0
    6.4238  -10.2686    0.0000 C   0  0
    6.4179  -11.1016    0.0000 C   0  0  1  0  0  0
    7.2085  -11.3635    0.0000 C   0  0
    7.7004  -10.6922    0.0000 O   0  0
    7.2181  -10.0139    0.0000 C   0  0
    3.5500  -11.0917    0.0000 C   0  0
    3.5539  -10.2652    0.0000 C   0  0
    2.7688  -10.0032    0.0000 O   0  0
    2.2825  -10.6705    0.0000 C   0  0
    2.7626  -11.3421    0.0000 O   0  0
    7.7037  -11.8999    0.0000 O   0  0
    5.6854   -8.9697    0.0000 O   0  0
    7.1304  -13.9942    0.0000 O   0  0
    5.6963  -14.8238    0.0000 O   0  0
    4.2565  -13.9951    0.0000 O   0  0
    7.8446  -13.5811    0.0000 C   0  0
    3.5377  -13.5829    0.0000 C   0  0
    6.4155  -15.2396    0.0000 C   0  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  9  8  1  0
  8 19  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  5  6  2  0
 15 23  2  0
 11  6  1  6
  9 10  2  0
 12 24  1  6
 10 11  1  0
 11 14  1  0
 13 12  1  0
 12  9  1  0
  4 25  1  0
  6  1  1  0
  3 26  1  0
  2 27  1  0
  1  2  2  0
 25 28  1  0
 18  7  2  0
 27 29  1  0
  7 10  1  0
 26 30  1  0
M  END
> <Source_Id>
C10871

> <Synonyms>
Picropodophyllin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picropodophyllin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@H]3C(COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <MMDid>
7861

> <Molecular_Formula>
C22H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13147

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    6.4000  -10.0375    0.0000 C   0  0
    6.4000  -10.8666    0.0000 C   0  0
    7.1204  -11.2792    0.0000 C   0  0
    7.8366  -10.8666    0.0000 C   0  0
    7.8366  -10.0375    0.0000 C   0  0
    7.1204   -9.6208    0.0000 C   0  0
    2.2875  -13.3333    0.0000 C   0  0
    2.2875  -14.1624    0.0000 C   0  0
    3.0037  -14.5750    0.0000 C   0  0
    3.7240  -14.1624    0.0000 C   0  0
    3.7240  -13.3333    0.0000 C   0  0
    3.0037  -12.9166    0.0000 C   0  0
    5.7818  -11.3284    0.0000 C   0  0  1  0  0  0
    5.1083  -10.8416    0.0000 O   0  0
    4.4392  -11.3284    0.0000 C   0  0
    5.5208  -12.1167    0.0000 C   0  0  2  0  0  0
    4.6943  -12.1128    0.0000 C   0  0  1  0  0  0
    4.4407  -12.8979    0.0000 C   0  0  2  0  0  0
    5.1037  -13.3885    0.0000 O   0  0
    5.7755  -12.9041    0.0000 C   0  0
    1.5691  -12.9162    0.0000 O   0  0
    1.5691  -14.5753    0.0000 O   0  0
    8.5555   -9.6213    0.0000 O   0  0
    8.5555  -11.2786    0.0000 O   0  0
    9.2739  -10.8656    0.0000 C   0  0
    0.8503  -13.3326    0.0000 C   0  0
 14 15  1  0
 17 15  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  1
 13  2  1  6
  8  9  1  0
  9 10  2  0
 18 11  1  6
 10 11  1  0
  7 21  1  0
 11 12  2  0
  8 22  1  0
 12  7  1  0
  6  1  1  0
  5 23  1  0
  1  2  2  0
  4 24  1  0
 16 13  1  0
 24 25  1  0
 13 14  1  0
 21 26  1  0
M  END
> <Source_Id>
C10872

> <Synonyms>
Pinoresinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinoresinol

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(O)c(OC)c4

> <MMDid>
7862

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
    3.6292  -10.3166    0.0000 C   0  0
    3.6292  -11.1375    0.0000 C   0  0
    4.3453  -11.5458    0.0000 C   0  0
    4.3453   -9.9042    0.0000 C   0  0
    5.0532  -10.3166    0.0000 C   0  0
    5.0497  -11.1375    0.0000 C   0  0
    5.7582  -11.5489    0.0000 C   0  0  1  0  0  0
    6.4744  -11.1436    0.0000 C   0  0  2  0  0  0
    6.4779  -10.3227    0.0000 C   0  0  1  0  0  0
    5.7653   -9.9073    0.0000 C   0  0
    5.7547  -12.3739    0.0000 C   0  0
    5.0452  -12.7811    0.0000 C   0  0
    5.0417  -13.6020    0.0000 C   0  0
    5.7503  -14.0134    0.0000 C   0  0
    6.4664  -13.6081    0.0000 C   0  0
    6.4700  -12.7872    0.0000 C   0  0
    7.1900   -9.9134    0.0000 C   0  0
    7.1830  -11.5550    0.0000 C   0  0
    7.8951  -11.1497    0.0000 O   0  0
    7.1794  -12.3758    0.0000 O   0  0
    7.1750  -14.0195    0.0000 O   0  0
    5.7467  -14.8342    0.0000 O   0  0
    4.3296  -14.0073    0.0000 O   0  0
    2.9233   -9.9038    0.0000 O   0  0
    2.9233  -11.5462    0.0000 O   0  0
    2.2127  -10.3159    0.0000 C   0  0
    3.6170  -13.5959    0.0000 C   0  0
    6.4602  -12.0169    0.0000 O   0  0
    6.5011   -9.3708    0.0000 O   0  0
    7.8986  -10.3288    0.0000 O   0  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  9 17  1  1
  6  7  1  0
  8 18  1  6
  7  8  1  0
 18 19  1  0
  8  9  1  0
 18 20  2  0
  9 10  1  0
 15 21  1  0
 10  5  1  0
 14 22  1  0
 13 23  1  0
  7 11  1  1
  1 24  1  0
  1  2  1  0
  2 25  1  0
  2  3  2  0
 24 26  1  0
  3  6  1  0
  5  4  1  0
 23 27  1  0
  4  1  2  0
  8 28  1  1
 11 12  2  0
  9 29  1  6
 12 13  1  0
 17 30  1  0
M  END
> <Source_Id>
C10873

> <Synonyms>
Plicatic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Plicatic acid

> <Canonical_Smiles>
COc1cc2C[C@@](O)(CO)[C@@](O)([C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O)C(=O)O

> <MMDid>
7863

> <Molecular_Formula>
C20H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.1213

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   21.8565  -23.3707    0.0000 C   0  0
   21.8565  -24.7739    0.0000 C   0  0
   23.0758  -25.4791    0.0000 C   0  0
   24.2877  -24.7739    0.0000 C   0  0
   24.2877  -23.3707    0.0000 C   0  0
   23.0758  -22.6726    0.0000 C   0  0
   20.6603  -21.2641    0.0000 C   0  0
   20.6603  -18.4574    0.0000 C   0  0
   21.8724  -19.1557    0.0000 C   0  0
   21.8665  -20.5589    0.0000 C   0  0
   23.0797  -21.2692    0.0000 C   0  0  2  0  0  0
   23.0917  -18.4626    0.0000 C   0  0  1  0  0  0
   24.3048  -19.1660    0.0000 C   0  0  2  0  0  0
   24.2923  -20.5683    0.0000 C   0  0  2  0  0  0
   25.6158  -21.0185    0.0000 C   0  0
   26.4598  -19.8897    0.0000 O   0  0
   25.6429  -18.7393    0.0000 C   0  0
   19.4482  -20.5589    0.0000 C   0  0
   19.4548  -19.1601    0.0000 C   0  0
   18.1259  -18.7168    0.0000 O   0  0
   17.2959  -19.8529    0.0000 C   0  0
   18.1156  -20.9828    0.0000 O   0  0
   25.5046  -25.4783    0.0000 O   0  0
   23.0775  -26.8825    0.0000 O   0  0
   20.6405  -25.4798    0.0000 O   0  0
   26.7203  -24.7722    0.0000 C   0  0
   19.4311  -24.7753    0.0000 C   0  0
   24.2945  -27.5791    0.0000 C   0  0
   26.4798  -21.9903    0.0000 O   0  0
   23.0678  -16.7480    0.0000 O   0  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 13 17  1  1
  9  8  1  0
  8 19  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11  6  1  6
  5  6  2  0
  9 10  2  0
  4 23  1  0
 10 11  1  0
  3 24  1  0
 11 14  1  0
  2 25  1  0
 13 12  1  0
 23 26  1  0
 12  9  1  0
 25 27  1  0
  6  1  1  0
 24 28  1  0
 15 29  2  0
  1  2  2  0
 18  7  2  0
  7 10  1  0
 13 14  1  0
 12 30  1  6
M  END
> <Source_Id>
C10874
DB01179

> <Synonyms>
Podophyllotoxin
Podofilox

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Podophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <MMDid>
7864

> <Molecular_Formula>
C22H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13147

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
    4.2703  -11.5583    0.0000 C   0  0
    4.2703   -9.9000    0.0000 C   0  0
    4.9865  -10.3166    0.0000 C   0  0
    4.9830  -11.1458    0.0000 C   0  0
    5.6999  -11.5614    0.0000 C   0  0  2  0  0  0
    5.7070   -9.9031    0.0000 C   0  0
    6.4238  -10.3227    0.0000 C   0  0  2  0  0  0
    6.4164  -11.1514    0.0000 C   0  0  2  0  0  0
    7.2025  -11.4132    0.0000 C   0  0
    7.6930  -10.7462    0.0000 O   0  0
    7.2143  -10.0749    0.0000 C   0  0
    3.5500  -11.1458    0.0000 C   0  0
    3.5539  -10.3193    0.0000 C   0  0
    2.7688  -10.0574    0.0000 O   0  0
    2.2824  -10.7246    0.0000 C   0  0
    2.7626  -11.3963    0.0000 O   0  0
    5.6976  -12.3906    0.0000 C   0  0
    4.9797  -12.8019    0.0000 C   0  0
    4.9773  -13.6310    0.0000 C   0  0
    5.6948  -14.0456    0.0000 C   0  0
    6.4145  -13.6351    0.0000 C   0  0
    6.4169  -12.8059    0.0000 C   0  0
    5.7105   -9.0739    0.0000 O   0  0
    7.6630  -12.0751    0.0000 O   0  0
    7.1320  -14.0497    0.0000 O   0  0
    5.6924  -14.8748    0.0000 O   0  0
    4.2575  -14.0415    0.0000 O   0  0
    7.8519  -13.6392    0.0000 C   0  0
    6.4098  -15.2934    0.0000 C   0  0
    3.5401  -13.6270    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2 13  2  0
  5 17  1  6
 12  1  2  0
  1  4  1  0
  3  2  1  0
  7  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8  9  1  6
  6 23  2  0
  9 10  1  0
  9 24  2  0
 10 11  1  0
  7 11  1  1
  3  4  2  0
  4  5  1  0
 21 25  1  0
  5  8  1  0
 20 26  1  0
  7  6  1  0
 19 27  1  0
  6  3  1  0
 25 28  1  0
 12 13  1  0
 26 29  1  0
 13 14  1  0
 27 30  1  0
M  END
> <Source_Id>
C10875

> <Synonyms>
Podophyllotoxone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Podophyllotoxone

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)c4cc5OCOc5cc24

> <MMDid>
7865

> <Molecular_Formula>
C22H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.11582

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    9.1291   -6.2417    0.0000 C   0  0  1  0  0  0
    5.5333   -6.2292    0.0000 C   0  0
    6.2495   -6.6417    0.0000 C   0  0
    6.9615   -6.2292    0.0000 C   0  0
    6.9615   -5.4042    0.0000 C   0  0
    9.3859   -5.4576    0.0000 C   0  0
    8.7166   -4.9708    0.0000 O   0  0
    8.0474   -5.4576    0.0000 C   0  0
    8.3041   -6.2417    0.0000 C   0  0  2  0  0  0
    7.6283   -6.6222    0.0000 C   0  0
    5.5333   -5.4042    0.0000 C   0  0
    6.2495   -4.9967    0.0000 C   0  0
    6.0833   -4.1896    0.0000 O   0  0
    5.2644   -4.0985    0.0000 C   0  0
    4.9245   -4.8490    0.0000 O   0  0
   10.0876   -5.0787    0.0000 O   0  0
    9.8216   -6.6430    0.0000 C   0  0  1  0  0  0
   10.5581   -6.2417    0.0000 C   0  0
   11.2704   -6.6579    0.0000 C   0  0
   11.9848   -6.2454    0.0000 C   0  0
   11.9848   -5.4204    0.0000 C   0  0
   11.2704   -5.0079    0.0000 C   0  0
   10.5559   -5.4204    0.0000 C   0  0
   11.2704   -4.1829    0.0000 O   0  0
   12.6993   -5.0079    0.0000 O   0  0
   12.6993   -6.6579    0.0000 O   0  0
    9.8353   -7.5375    0.0000 O   0  0
   11.9848   -3.7704    0.0000 C   0  0
   13.4138   -6.2454    0.0000 C   0  0
    7.5375   -8.0083    0.0000 C   0  0  2  0  0  0
    7.5375   -8.8333    0.0000 C   0  0  2  0  0  0
    8.2537   -9.2458    0.0000 C   0  0  1  0  0  0
    8.9657   -8.8333    0.0000 C   0  0  2  0  0  0
    8.9657   -8.0083    0.0000 C   0  0  1  0  0  0
    8.2537   -7.5958    0.0000 O   0  0
    6.8232   -7.5955    0.0000 C   0  0
    6.1086   -8.0076    0.0000 O   0  0
    6.8232   -9.2462    0.0000 O   0  0
    8.2547  -10.0708    0.0000 O   0  0
    9.6805   -9.2453    0.0000 O   0  0
   12.6993   -4.1829    0.0000 C   0  0
 10  4  1  0
  3  4  2  0
  4  5  1  0
  5 12  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  6 16  2  0
 11  2  2  0
  1  6  1  6
  6  7  1  0
  7  8  1  0
  1 17  1  0
  8  9  1  0
  9  1  1  0
  2  3  1  0
  9 10  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 21 25  1  0
 20 26  1  0
 17 27  1  1
 24 28  1  0
 26 29  1  0
 17 18  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 27  1  1
 30 36  1  1
 36 37  1  0
 31 38  1  6
 32 39  1  1
 33 40  1  6
 25 41  1  0
M  END
> <Source_Id>
C10876

> <Synonyms>
Podorhizol beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Podorhizol beta-D-glucoside

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](Cc4ccc5OCOc5c4)COC3=O

> <MMDid>
7866

> <Molecular_Formula>
C28H34O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.199945

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
    3.4370   -3.8667    0.0000 C   0  0
    3.4370   -2.2167    0.0000 C   0  0
    4.1490   -2.6292    0.0000 C   0  0
    4.1455   -3.4542    0.0000 C   0  0
    4.8582   -3.8697    0.0000 C   0  0
    4.8653   -2.2197    0.0000 C   0  0
    5.5780   -2.6353    0.0000 C   0  0
    5.5764   -3.4627    0.0000 C   0  0
    6.3629   -3.7199    0.0000 C   0  0
    6.8504   -3.0514    0.0000 O   0  0
    6.3654   -2.3810    0.0000 C   0  0
    2.7208   -3.4542    0.0000 C   0  0
    2.7247   -2.6318    0.0000 C   0  0
    1.9438   -2.3741    0.0000 O   0  0
    1.4574   -3.0371    0.0000 C   0  0
    1.9376   -3.7046    0.0000 O   0  0
    4.8531   -4.6947    0.0000 C   0  0
    4.1373   -5.0981    0.0000 C   0  0
    4.1322   -5.9231    0.0000 C   0  0
    5.5662   -5.1070    0.0000 C   0  0
    5.5611   -5.9319    0.0000 C   0  0
    4.8450   -6.3457    0.0000 C   0  0
    5.0172   -7.1547    0.0000 O   0  0
    5.8398   -7.2407    0.0000 C   0  0
    6.1759   -6.4851    0.0000 O   0  0
    6.6218   -1.5969    0.0000 O   0  0
    3.4359   -1.3917    0.0000 O   0  0
    4.1499   -0.9782    0.0000 C   0  0
    3.4263   -4.6798    0.0000 O   0  0
  7  6  2  0
  6  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2 13  2  0
  5 17  1  0
 12  1  2  0
  1  4  1  0
 17 18  1  0
 18 19  2  0
 19 22  1  0
 21 20  1  0
 20 17  2  0
  3  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 11  7  1  0
 11 26  2  0
  3  4  2  0
  2 27  1  0
  4  5  1  0
 27 28  1  0
  5  8  2  0
 18 29  1  0
M  END
> <Source_Id>
C10877

> <Synonyms>
Prostalidin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prostalidin A

> <Canonical_Smiles>
COc1c2OCOc2cc3c(c4COC(=O)c4cc13)c5cc6OCOc6cc5O

> <MMDid>
7867

> <Molecular_Formula>
C21H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.06887

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   11.7167   -7.1791    0.0000 C   0  0
   11.7167   -8.0083    0.0000 C   0  0
   12.4370   -8.4208    0.0000 C   0  0
   13.1490   -8.0083    0.0000 C   0  0
   13.1490   -7.1791    0.0000 C   0  0
   12.4370   -6.7625    0.0000 C   0  0
   10.9982   -8.4212    0.0000 O   0  0
   13.8680   -6.7630    0.0000 C   0  0
   14.5863   -7.1802    0.0000 C   0  0
   15.3053   -6.7641    0.0000 C   0  0
   12.4381   -9.2500    0.0000 C   0  0
   11.7236   -9.6647    0.0000 C   0  0
   11.7246  -10.4939    0.0000 C   0  0
   12.4438  -10.9055    0.0000 C   0  0
   13.1578  -10.4921    0.0000 C   0  0
   13.1567   -9.6629    0.0000 C   0  0
   11.0046   -9.2487    0.0000 O   0  0
   13.8769  -10.9037    0.0000 C   0  0
   14.5950  -10.4903    0.0000 C   0  0
   15.3142  -10.9019    0.0000 C   0  0
   16.0271  -10.4867    0.0000 O   0  0
  6  1  2  0
  3 11  1  0
  1  2  1  0
  2  7  1  0
  2  3  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  8  1  0
 12 17  1  0
  3  4  1  0
  8  9  1  0
 15 18  1  0
  4  5  2  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  6  1  0
 20 21  1  0
M  END
> <Source_Id>
C10878

> <Synonyms>
Randainol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Randainol

> <Canonical_Smiles>
OC\C=C\c1ccc(O)c(c1)c2cc(CC=C)ccc2O

> <MMDid>
7868

> <Molecular_Formula>
C18H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.125595

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    6.9459  -11.2851    0.0000 C   0  0
    6.5334  -12.0037    0.0000 C   0  0
    6.9473  -12.7233    0.0000 C   0  0
    7.7744  -12.7221    0.0000 C   0  0
    8.1911  -12.0034    0.0000 C   0  0
    7.7766  -11.2860    0.0000 C   0  0
    2.3473  -11.2999    0.0000 C   0  0
    1.9434  -12.0276    0.0000 C   0  0
    2.3661  -12.7379    0.0000 C   0  0
    3.1930  -12.7267    0.0000 C   0  0
    3.6010  -12.0031    0.0000 C   0  0
    3.1779  -11.2908    0.0000 C   0  0
    5.4458  -12.7959    0.0000 C   0  0  2  0  0  0
    5.7068  -12.0075    0.0000 C   0  0  1  0  0  0
    5.0333  -11.5166    0.0000 O   0  0
    4.3558  -12.0075    0.0000 C   0  0  2  0  0  0
    4.6166  -12.7959    0.0000 C   0  0  1  0  0  0
    1.9265  -10.5860    0.0000 O   0  0
    1.1143  -12.0380    0.0000 O   0  0
    8.1942  -10.5721    0.0000 O   0  0
    9.0203  -12.0040    0.0000 O   0  0
    4.0324  -13.3847    0.0000 C   0  0
    6.0450  -13.4279    0.0000 C   0  0
    1.0974  -10.5956    0.0000 C   0  0
    0.6887  -11.3205    0.0000 C   0  0
    9.0233  -10.5731    0.0000 C   0  0
    9.4333  -11.2858    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 16 11  1  6
 14  2  1  1
  4  5  1  0
  7 18  1  0
  5  6  2  0
  8 19  1  0
  7  8  1  0
  6 20  1  0
  8  9  2  0
  5 21  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 17 22  1  6
 12  7  2  0
  6  1  1  0
 13 23  1  1
  1  2  2  0
 18 24  1  0
  2  3  1  0
 19 25  1  0
  3  4  2  0
 20 26  1  0
 13 14  1  0
 21 27  1  0
M  END
> <Source_Id>
C10879

> <Synonyms>
Saucernetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saucernetin

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3

> <MMDid>
7869

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    5.1894  -12.9853    0.0000 C   0  0
    5.1894  -13.8103    0.0000 C   0  0
    6.6176  -12.9853    0.0000 C   0  0
    5.9056  -12.5728    0.0000 C   0  0
    6.6176  -13.8103    0.0000 C   0  0
    5.9059  -14.2242    0.0000 C   0  0
    6.0797  -15.0290    0.0000 O   0  0
    6.8987  -15.1123    0.0000 C   0  0
    7.2312  -14.3592    0.0000 O   0  0
    4.3246  -11.5542    0.0000 C   0  0
    5.0366  -11.1417    0.0000 C   0  0
    5.0366  -10.3167    0.0000 C   0  0
    4.3246   -9.9042    0.0000 C   0  0
    3.6084  -11.1417    0.0000 C   0  0
    3.6108  -10.3150    0.0000 C   0  0
    2.8253  -10.0572    0.0000 O   0  0
    2.3375  -10.7246    0.0000 C   0  0
    2.8214  -11.3948    0.0000 O   0  0
    5.7513   -9.9047    0.0000 C   0  0
    6.4655  -10.3178    0.0000 C   0  0
    6.5527  -11.1338    0.0000 C   0  0  2  0  0  0
    7.3596  -11.3060    0.0000 C   0  0
    7.7726  -10.5918    0.0000 O   0  0
    7.2210   -9.9783    0.0000 C   0  0
    7.3915   -9.1711    0.0000 O   0  0
    5.9066  -11.8237    0.0000 C   0  0
 12 13  2  0
 13 15  1  0
  5  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8  9  1  0
 12 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
  1  2  2  0
  2  6  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 14 10  1  0
 24 25  2  0
 10 11  2  0
 21 26  1  6
 11 12  1  0
 26  4  1  0
M  END
> <Source_Id>
C10880

> <Synonyms>
Savinin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Savinin

> <Canonical_Smiles>
O=C1OC[C@H](Cc2ccc3OCOc3c2)/C/1=C\c4ccc5OCOc5c4

> <MMDid>
7870

> <Molecular_Formula>
C20H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.09469

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
    7.1735  -13.3774    0.0000 C   0  0
    7.8921  -12.9607    0.0000 O   0  0
    6.5381  -12.8774    0.0000 O   0  0
    7.1735  -14.2066    0.0000 C   0  0
    6.4588  -14.6168    0.0000 C   0  0
    6.4588  -15.4459    0.0000 C   0  0
    7.1774  -15.8626    0.0000 C   0  0
    7.8961  -15.4459    0.0000 C   0  0
    7.8961  -14.6168    0.0000 C   0  0
    4.5383  -11.5768    0.0000 C   0  0
    4.5030  -10.7761    0.0000 C   0  0
    3.7961  -11.7776    0.0000 C   0  0
    5.0762  -10.2382    0.0000 C   0  0
    3.5472  -12.6058    0.0000 C   0  0
    3.0093  -11.3941    0.0000 O   0  0
    5.9149  -12.1879    0.0000 C   0  0  2  0  0  0
    4.9210   -9.4272    0.0000 C   0  0
    5.8700  -10.2037    0.0000 C   0  0
    3.0058  -10.8588    0.0000 O   0  0
    4.1375  -13.1713    0.0000 C   0  0
    2.2154  -11.8190    0.0000 C   0  0
    6.3707  -11.6458    0.0000 C   0  0  2  0  0  0
    6.3707  -10.7347    0.0000 C   0  0  1  0  0  0
    2.3016  -10.4864    0.0000 C   0  0
    7.2941  -11.6565    0.0000 O   0  0
    7.0347  -10.2109    0.0000 C   0  0
    3.7391  -10.4646    0.0000 C   0  0
    5.0854  -12.1875    0.0000 C   0  0
    4.9543  -13.0288    0.0000 C   0  0
    4.0472   -9.1967    0.0000 C   0  0
    3.5996   -8.5034    0.0000 O   0  0
    2.7990   -8.7110    0.0000 C   0  0
    2.7502   -9.5368    0.0000 O   0  0
    3.5583   -9.8685    0.0000 C   0  0
    2.7451  -12.8158    0.0000 O   0  0
    3.8961  -13.9644    0.0000 O   0  0
    2.5280  -13.6159    0.0000 C   0  0
    3.0881  -14.1499    0.0000 C   0  0
    6.9572  -12.3324    0.0000 C   0  0
 12 15  1  0
 28 29  2  0
 28 16  1  0
 13 17  1  0
 13 18  1  0
 27 34  2  0
 27 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 17 30  2  0
 18 23  1  0
 19 24  1  0
 22 25  1  6
 23 26  1  6
 22 23  1  0
  8  9  2  0
 11 27  1  0
  9  4  1  0
 10 28  1  0
  1  3  1  0
 20 29  1  0
  1  2  2  0
  1  4  1  0
  4  5  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  5  6  1  0
 30 34  1  0
  6  7  2  0
 14 35  1  0
  7  8  1  0
 20 36  1  0
 10 11  1  0
 35 37  1  0
 10 12  2  0
 36 38  1  0
 11 13  2  0
 22 39  1  1
 16  3  1  1
 12 14  1  0
M  END
> <Source_Id>
C10881

> <Synonyms>
Schisantherin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Schisantherin A

> <Canonical_Smiles>
COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc4cc5OCOc5c(OC)c4c2c(OC)c1OC

> <MMDid>
7871

> <Molecular_Formula>
C30H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.204635

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
    6.4651  -10.1212    0.0000 C   0  0
    6.4651  -10.9461    0.0000 C   0  0
    7.1813  -11.3586    0.0000 C   0  0
    7.1813   -9.7086    0.0000 C   0  0
    7.8892  -10.1212    0.0000 C   0  0
    7.8886  -10.9424    0.0000 C   0  0
    8.6696  -11.1967    0.0000 O   0  0
    9.1567  -10.5325    0.0000 C   0  0
    8.6703   -9.8678    0.0000 O   0  0
    5.7718  -11.3666    0.0000 C   0  0  1  0  0  0
    5.1025  -10.8799    0.0000 O   0  0
    4.4333  -11.3666    0.0000 C   0  0
    5.5150  -12.1507    0.0000 C   0  0  2  0  0  0
    4.6927  -12.1469    0.0000 C   0  0  1  0  0  0
    4.4348  -12.9279    0.0000 C   0  0  2  0  0  0
    5.0979  -13.4142    0.0000 O   0  0
    5.7655  -12.9341    0.0000 C   0  0
    3.6740  -13.3625    0.0000 C   0  0
    2.9579  -14.6041    0.0000 C   0  0
    3.6740  -14.1875    0.0000 C   0  0
    2.9579  -12.9542    0.0000 C   0  0
    2.2459  -14.1875    0.0000 C   0  0
    2.2483  -13.3608    0.0000 C   0  0
    1.4628  -13.1072    0.0000 O   0  0
    0.9750  -13.7746    0.0000 C   0  0
    1.4588  -14.4448    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  1
  7  8  1  0
 15 18  1  6
  8  9  1  0
  9  5  1  0
  4  1  2  0
 22 19  1  0
 19 20  2  0
 20 18  1  0
 18 21  2  0
 21 23  1  0
  1  2  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 10  2  1  6
 14 12  1  1
  2  3  2  0
  3  6  1  0
  5  4  1  0
M  END
> <Source_Id>
C10882

> <Synonyms>
Sesamin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sesamin

> <Canonical_Smiles>
C1Oc2ccc(cc2O1)[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c5ccc6OCOc6c5

> <MMDid>
7872

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    6.7657   -9.8661    0.0000 C   0  0
    6.7657  -10.6911    0.0000 C   0  0
    7.4819  -11.1036    0.0000 C   0  0
    7.4819   -9.4536    0.0000 C   0  0
    8.1939   -9.8661    0.0000 C   0  0
    8.1934  -10.6874    0.0000 C   0  0
    8.9055   -9.4601    0.0000 O   0  0
    8.9047  -11.0980    0.0000 O   0  0
    6.0561  -11.1465    0.0000 O   0  0
    5.3135  -11.6666    0.0000 C   0  0  1  0  0  0
    4.6442  -11.1799    0.0000 O   0  0
    3.9750  -11.6666    0.0000 C   0  0
    5.0566  -12.4507    0.0000 C   0  0  2  0  0  0
    4.2343  -12.4469    0.0000 C   0  0  1  0  0  0
    3.9765  -13.2279    0.0000 C   0  0  2  0  0  0
    4.6396  -13.7142    0.0000 O   0  0
    5.3071  -13.2341    0.0000 C   0  0
    3.2157  -13.6666    0.0000 C   0  0
    2.4995  -14.9041    0.0000 C   0  0
    3.2157  -14.4917    0.0000 C   0  0
    2.4995  -13.2542    0.0000 C   0  0
    1.7875  -14.4917    0.0000 C   0  0
    1.7900  -13.6650    0.0000 C   0  0
    1.0045  -13.4072    0.0000 O   0  0
    0.5125  -14.0746    0.0000 C   0  0
    1.0006  -14.7448    0.0000 O   0  0
    9.6140  -10.6837    0.0000 C   0  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  1
  5  4  1  0
 15 18  1  6
  2  9  1  0
  4  1  2  0
 22 19  1  0
 19 20  2  0
 20 18  1  0
 18 21  2  0
 21 23  1  0
  1  2  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 14 12  1  1
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  5  6  2  0
  2  3  2  0
  5  7  1  0
  3  6  1  0
 10  9  1  6
  6  8  1  0
  8 27  1  0
M  END
> <Source_Id>
C10883

> <Synonyms>
Sesamolinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sesamolinol

> <Canonical_Smiles>
COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc5OCOc5c4)ccc1O

> <MMDid>
7873

> <Molecular_Formula>
C20H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.120905

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
    6.5383  -10.0947    0.0000 C   0  0
    6.5383  -10.9198    0.0000 C   0  0
    7.2544  -11.3322    0.0000 C   0  0
    7.2544   -9.6823    0.0000 C   0  0
    7.9645  -10.0933    0.0000 C   0  0
    7.9618  -10.9160    0.0000 C   0  0
    8.7437  -11.1743    0.0000 O   0  0
    9.2286  -10.5087    0.0000 C   0  0
    8.7480   -9.8401    0.0000 O   0  0
    7.2543   -8.8489    0.0000 O   0  0
    7.9730   -8.4322    0.0000 C   0  0
    5.8593  -11.4124    0.0000 C   0  0  1  0  0  0
    5.1942  -10.9258    0.0000 O   0  0
    4.5208  -11.4124    0.0000 C   0  0
    5.6067  -12.1966    0.0000 C   0  0  2  0  0  0
    4.7843  -12.1928    0.0000 C   0  0  1  0  0  0
    4.5224  -12.9737    0.0000 C   0  0  2  0  0  0
    5.1896  -13.4601    0.0000 O   0  0
    5.8530  -12.9799    0.0000 C   0  0
    3.7615  -13.4125    0.0000 C   0  0
    3.0454  -14.6500    0.0000 C   0  0
    3.7615  -14.2375    0.0000 C   0  0
    3.0454  -13.0000    0.0000 C   0  0
    2.3375  -14.2375    0.0000 C   0  0
    2.3399  -13.4109    0.0000 C   0  0
    3.0443  -15.4833    0.0000 O   0  0
    1.6136  -14.6523    0.0000 O   0  0
    1.6174  -12.9938    0.0000 O   0  0
    0.8944  -13.4101    0.0000 C   0  0
    0.8919  -14.2338    0.0000 C   0  0
    2.3251  -15.8990    0.0000 C   0  0
  8  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  1
  9  5  1  0
 17 20  1  6
  4  1  2  0
  4 10  1  0
 24 21  1  0
 21 22  2  0
 22 20  1  0
 20 23  2  0
 23 25  1  0
 10 11  1  0
  1  2  1  0
 24 25  2  0
  2  3  2  0
  3  6  1  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 21 26  1  0
 16 14  1  1
 24 27  1  0
  5  4  1  0
 25 28  1  0
  5  6  2  0
 28 29  1  0
  6  7  1  0
 27 30  1  0
  7  8  1  0
 12  2  1  6
 26 31  1  0
M  END
> <Source_Id>
C10884

> <Synonyms>
Sesartemin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sesartemin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4cc(OC)c5OCOc5c4

> <MMDid>
7874

> <Molecular_Formula>
C23H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.16277

$$$$

  SciTegic01210910582D

 37 42  0  0  1  0            999 V2000
    8.5055   -9.2194    0.0000 C   0  0  2  0  0  0
    7.7972   -9.6535    0.0000 C   0  0  2  0  0  0
    7.8224  -10.4838    0.0000 C   0  0  1  0  0  0
    8.5455  -10.8766    0.0000 O   0  0
    9.2539  -10.4468    0.0000 C   0  0  1  0  0  0
    9.2350   -9.6200    0.0000 C   0  0  1  0  0  0
    9.9438   -9.1868    0.0000 O   0  0
    8.4858   -8.3905    0.0000 O   0  0
    7.0726   -9.2590    0.0000 O   0  0
    6.9897  -11.0229    0.0000 O   0  0
    9.9820  -10.8422    0.0000 C   0  0
    4.8507  -11.4364    0.0000 C   0  0
    4.8507  -12.2573    0.0000 C   0  0
    5.5628  -12.6697    0.0000 C   0  0
    5.5628  -11.0281    0.0000 C   0  0
    6.2728  -11.4350    0.0000 C   0  0
    6.2702  -12.2535    0.0000 C   0  0
    4.1760  -12.7499    0.0000 C   0  0  1  0  0  0
    3.5108  -12.2633    0.0000 O   0  0
    2.8416  -12.7499    0.0000 C   0  0
    3.9234  -13.5299    0.0000 C   0  0  2  0  0  0
    3.1052  -13.5261    0.0000 C   0  0  1  0  0  0
    2.8431  -14.3029    0.0000 C   0  0  2  0  0  0
    3.5062  -14.7851    0.0000 O   0  0
    4.1697  -14.3091    0.0000 C   0  0
    2.0907  -14.7375    0.0000 C   0  0
    1.3787  -15.9708    0.0000 C   0  0
    2.0907  -15.5583    0.0000 C   0  0
    1.3787  -14.3292    0.0000 C   0  0
    0.6737  -15.5527    0.0000 C   0  0
    0.6733  -14.7359    0.0000 C   0  0
   -0.1040  -14.4851    0.0000 O   0  0
   -0.5853  -15.1470    0.0000 C   0  0
   -0.1033  -15.8042    0.0000 O   0  0
    6.9853  -12.6690    0.0000 O   0  0
    7.7032  -12.2512    0.0000 C   0  0
   10.6907  -10.4128    0.0000 O   0  0
 22 20  1  1
  3 10  1  1
  4  5  1  0
  5 11  1  1
  5  6  1  0
  6  1  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  1
 23 26  1  6
  6  7  1  6
 12 13  1  0
 13 14  2  0
 30 27  1  0
 27 28  2  0
 28 26  1  0
 26 29  2  0
 29 31  1  0
 14 17  1  0
 16 15  1  0
 15 12  2  0
  1  2  1  0
 18 13  1  6
  1  8  1  1
 16 17  2  0
  2  3  1  0
  2  9  1  6
  3  4  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 21 18  1  0
 17 35  1  0
 18 19  1  0
 35 36  1  0
 16 10  1  0
 19 20  1  0
 11 37  1  0
M  END
> <Source_Id>
C10885

> <Synonyms>
Simplexoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Simplexoside

> <Canonical_Smiles>
COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c5ccc6OCOc6c5

> <MMDid>
7875

> <Molecular_Formula>
C26H30O11

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.178815

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    2.5966   -5.4518    0.0000 C   0  0
    2.5655   -4.6553    0.0000 C   0  0
    1.8628   -5.6442    0.0000 C   0  0
    3.1304   -4.1216    0.0000 C   0  0
    1.6180   -6.4642    0.0000 C   0  0
    1.0801   -5.2691    0.0000 O   0  0
    3.9607   -6.0545    0.0000 C   0  0
    2.9752   -3.3188    0.0000 C   0  0
    3.9158   -4.0871    0.0000 C   0  0  2  0  0  0
    2.2000   -7.0297    0.0000 C   0  0
    0.2946   -5.6856    0.0000 C   0  0
    2.1097   -3.0925    0.0000 C   0  0
    1.6704   -2.4034    0.0000 O   0  0
    0.8782   -2.6110    0.0000 C   0  0
    0.8294   -3.4284    0.0000 O   0  0
    0.8243   -6.6742    0.0000 O   0  0
    1.9586   -7.8144    0.0000 O   0  0
    0.6072   -7.4659    0.0000 C   0  0
    1.1589   -7.9957    0.0000 C   0  0
    1.8058   -4.3479    0.0000 C   0  0
    1.6291   -3.7601    0.0000 C   0  0
    3.1396   -6.0541    0.0000 C   0  0
    2.9946   -6.8230    0.0000 C   0  0
    4.5518   -3.3957    0.0000 O   0  0
    5.2603   -2.9833    0.0000 C   0  0
    5.9748   -3.3917    0.0000 C   0  0
    5.2603   -2.1625    0.0000 O   0  0
    4.4082   -4.6181    0.0000 C   0  0  2  0  0  0
    4.4054   -5.5185    0.0000 C   0  0  2  0  0  0
    5.2647   -5.8020    0.0000 C   0  0
    5.8010   -5.0726    0.0000 O   0  0
    5.2692   -4.3399    0.0000 C   0  0
    5.5429   -6.6630    0.0000 O   0  0
 10 17  1  0
  1  2  1  0
 16 18  1  0
  1  3  2  0
 17 19  1  0
  2  4  2  0
  3  5  1  0
  2 20  1  0
  3  6  1  0
 12 21  1  0
 22 23  2  0
  1 22  1  0
 22  7  1  0
 10 23  1  0
  4  8  1  0
  4  9  1  0
  9 24  1  6
 20 21  2  0
 24 25  1  0
  5 10  2  0
 25 26  1  0
  6 11  1  0
 25 27  2  0
 29  7  1  6
  8 12  2  0
  9 28  1  0
 12 13  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  1
 14 15  1  0
 15 21  1  0
 30 33  2  0
  5 16  1  0
M  END
> <Source_Id>
C10886

> <Synonyms>
Steganacin
 (-)-Steganacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Steganacin

> <Canonical_Smiles>
COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4c2c(OC)c1OC

> <MMDid>
7876

> <Molecular_Formula>
C24H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.142035

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    6.3959  -10.1250    0.0000 C   0  0
    6.3959  -10.9500    0.0000 C   0  0
    7.1121  -11.3625    0.0000 C   0  0
    7.8241  -10.9500    0.0000 C   0  0
    7.8241  -10.1250    0.0000 C   0  0
    7.1121   -9.7125    0.0000 C   0  0
    5.7010  -11.3708    0.0000 C   0  0  2  0  0  0
    5.0317  -10.8840    0.0000 O   0  0
    4.3625  -11.3708    0.0000 C   0  0
    5.4442  -12.1549    0.0000 C   0  0  1  0  0  0
    4.6219  -12.1510    0.0000 C   0  0  2  0  0  0
    4.3640  -12.9320    0.0000 C   0  0  1  0  0  0
    5.0271  -13.4184    0.0000 O   0  0
    5.6947  -12.9382    0.0000 C   0  0
    6.4781  -13.1968    0.0000 O   0  0
    3.5657  -13.4083    0.0000 C   0  0
    2.8537  -14.6458    0.0000 C   0  0
    3.5657  -14.2333    0.0000 C   0  0
    2.8537  -12.9958    0.0000 C   0  0
    2.1375  -14.2333    0.0000 C   0  0
    2.1414  -13.4110    0.0000 C   0  0
    1.3605  -13.1532    0.0000 O   0  0
    0.8741  -13.8163    0.0000 C   0  0
    1.3543  -14.4838    0.0000 O   0  0
    8.5388  -11.3619    0.0000 O   0  0
    8.5388   -9.7130    0.0000 O   0  0
    9.2530  -10.9489    0.0000 C   0  0
  2  3  1  0
 10  7  1  0
 14 15  2  0
  7  8  1  0
 12 16  1  1
  8  9  1  0
 11  9  1  6
  3  4  2  0
 20 17  2  0
 17 18  1  0
 18 16  2  0
 16 19  1  0
 19 21  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 10 11  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 11 12  1  0
  7  2  1  1
 12 13  1  0
  4 25  1  0
 13 14  1  0
  5 26  1  0
 10 14  1  6
 25 27  1  0
  1  2  2  0
M  END
> <Source_Id>
C10887

> <Synonyms>
Styraxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Styraxin

> <Canonical_Smiles>
COc1cc(ccc1O)[C@@H]2OC[C@H]3[C@@H](OC(=O)[C@@H]23)c4ccc5OCOc5c4

> <MMDid>
7877

> <Molecular_Formula>
C20H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.105255

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
    2.2167  -12.3667    0.0000 C   0  0
    2.2167  -13.1875    0.0000 C   0  0
    2.9329  -13.6000    0.0000 C   0  0
    3.6407  -13.1875    0.0000 C   0  0
    3.6407  -12.3667    0.0000 C   0  0
    2.9329  -11.9583    0.0000 C   0  0
    4.3555  -11.9589    0.0000 C   0  0  2  0  0  0
    5.7713  -11.1401    0.0000 C   0  0
    5.0613  -10.7270    0.0000 O   0  0
    4.3549  -11.1390    0.0000 C   0  0  2  0  0  0
    5.7702  -11.9581    0.0000 C   0  0
    6.4843  -12.3670    0.0000 C   0  0
    7.1908  -11.9591    0.0000 C   0  0
    7.1914  -11.1383    0.0000 C   0  0
    6.4856  -10.7253    0.0000 C   0  0
    6.4848   -9.9045    0.0000 O   0  0
    7.9049  -12.3680    0.0000 C   0  0
    8.6155  -11.9602    0.0000 C   0  0
    9.3298  -12.3691    0.0000 C   0  0
    1.5107  -11.9580    0.0000 O   0  0
    1.5107  -13.6004    0.0000 O   0  0
    2.9339  -14.4208    0.0000 O   0  0
    0.7961  -12.3660    0.0000 C   0  0
    0.7961  -13.1882    0.0000 C   0  0
    2.2200  -14.8301    0.0000 C   0  0
    7.1906   -9.4955    0.0000 C   0  0
    5.1741  -12.3672    0.0000 O   0  0
    3.6279  -10.6181    0.0000 C   0  0
 14 15  2  0
 15  8  1  0
  1  2  1  0
 15 16  1  0
  2  3  2  0
 13 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
  1 20  1  0
 10  7  1  0
  2 21  1  0
  4  5  2  0
  3 22  1  0
  5  6  1  0
 20 23  1  0
  6  1  2  0
 21 24  1  0
 22 25  1  0
  5  7  1  0
 16 26  1  0
  8 11  2  0
  7 27  1  6
 11 12  1  0
 12 13  2  0
 10 28  1  1
 13 14  1  0
M  END
> <Source_Id>
C10888

> <Synonyms>
Surinamensin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Surinamensin

> <Canonical_Smiles>
COc1cc(\C=C\C)ccc1O[C@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2

> <MMDid>
7878

> <Molecular_Formula>
C22H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.18859

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    5.7843  -11.3542    0.0000 C   0  0  1  0  0  0
    5.1150  -10.8674    0.0000 O   0  0
    4.4458  -11.3542    0.0000 C   0  0
    5.5275  -12.1383    0.0000 C   0  0  2  0  0  0
    4.7052  -12.1344    0.0000 C   0  0  1  0  0  0
    4.4473  -12.9154    0.0000 C   0  0  2  0  0  0
    5.1104  -13.4018    0.0000 O   0  0
    5.7780  -12.9216    0.0000 C   0  0
    3.6484  -13.3949    0.0000 C   0  0
    2.9370  -14.6292    0.0000 C   0  0
    3.6490  -14.2167    0.0000 C   0  0
    2.9370  -12.9792    0.0000 C   0  0
    2.2208  -14.2167    0.0000 C   0  0
    2.2247  -13.3944    0.0000 C   0  0
    6.4818  -10.9337    0.0000 C   0  0
    6.4792  -10.1084    0.0000 C   0  0
    7.1954  -11.3459    0.0000 C   0  0
    7.9074  -10.9334    0.0000 C   0  0
    7.9074  -10.1084    0.0000 C   0  0
    7.1954   -9.6959    0.0000 C   0  0
    8.6221  -11.3453    0.0000 O   0  0
    8.6221   -9.6964    0.0000 O   0  0
    9.3363  -10.9323    0.0000 C   0  0
    7.1965   -8.8709    0.0000 O   0  0
    7.9115   -8.4593    0.0000 C   0  0
    1.5104  -12.9817    0.0000 O   0  0
    1.5056  -14.6279    0.0000 O   0  0
    2.9381  -15.4542    0.0000 O   0  0
    0.7958  -13.3940    0.0000 C   0  0
    2.2241  -15.8676    0.0000 C   0  0
 13 14  1  0
  7  8  1  0
  4  8  1  1
  1 15  1  6
  4  1  1  0
  1  2  1  0
  6  9  1  6
  2  3  1  0
  5  3  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 16 15  2  0
  4  5  1  0
  5  6  1  0
 20 24  1  0
  6  7  1  0
 24 25  1  0
 13 10  2  0
 14 26  1  0
 10 11  1  0
 13 27  1  0
 11  9  2  0
 10 28  1  0
  9 12  1  0
 26 29  1  0
 12 14  2  0
 28 30  1  0
M  END
> <Source_Id>
C10889

> <Synonyms>
(+)-Syringaresinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Syringaresinol

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4cc(OC)c(O)c(OC)c4

> <MMDid>
7879

> <Molecular_Formula>
C22H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.16277

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    6.1681  -11.4711    0.0000 C   0  0  1  0  0  0
    6.9922  -11.4401    0.0000 C   0  0  1  0  0  0
    5.9440  -12.2539    0.0000 C   0  0  1  0  0  0
    5.8853  -10.6953    0.0000 C   0  0
    7.2198  -10.6539    0.0000 C   0  0  2  0  0  0
    7.2647  -12.2091    0.0000 C   0  0
    5.2302  -12.6677    0.0000 C   0  0
    6.6233  -12.7125    0.0000 O   0  0
    6.5371  -10.1918    0.0000 O   0  0
    7.8750  -10.1849    0.0000 C   0  0
    5.2336  -13.4815    0.0000 C   0  0
    4.5302  -12.2539    0.0000 C   0  0
    8.5819  -10.5953    0.0000 C   0  0
    7.8750   -9.3677    0.0000 C   0  0
    4.5302  -13.8918    0.0000 C   0  0
    3.8198  -12.6642    0.0000 C   0  0
    9.2888  -10.1849    0.0000 C   0  0
    8.5819   -8.9573    0.0000 C   0  0
    3.8198  -13.4815    0.0000 C   0  0
    4.5336  -14.7091    0.0000 O   0  0
    3.1095  -12.2539    0.0000 O   0  0
    9.2888   -9.3677    0.0000 C   0  0
    9.9957  -10.5953    0.0000 O   0  0
    3.0888  -13.9022    0.0000 O   0  0
    5.2371  -15.1125    0.0000 C   0  0
    2.4026  -12.6642    0.0000 C   0  0
   10.1026   -8.8125    0.0000 O   0  0
   10.7060  -10.1849    0.0000 C   0  0
    2.2578  -14.3987    0.0000 C   0  0  2  0  0  0
    1.5543  -13.9918    0.0000 O   0  0
    2.2578  -15.2194    0.0000 C   0  0  1  0  0  0
    0.8440  -14.3987    0.0000 C   0  0  1  0  0  0
    1.5543  -15.6263    0.0000 C   0  0  2  0  0  0
    2.9715  -15.6263    0.0000 O   0  0
    0.8440  -15.2194    0.0000 C   0  0  2  0  0  0
    0.1405  -13.9884    0.0000 C   0  0
    1.5543  -16.4401    0.0000 O   0  0
    0.1405  -15.6263    0.0000 O   0  0
   -0.5595  -14.3987    0.0000 O   0  0
    8.5819   -8.1323    0.0000 O   0  0
    9.2963   -7.7198    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  6
  7 11  2  0
  7 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 29 24  1  1
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 32 36  1  1
 33 37  1  1
 35 38  1  6
 36 39  1  0
  5  9  1  0
  6  8  1  0
 16 19  1  0
 18 22  2  0
 33 35  1  0
 18 40  1  0
  1  2  1  0
 40 41  1  0
M  END
> <Source_Id>
C10890

> <Synonyms>
(+)-Syringaresinol O-beta-D-glucoside
 Acanthoside B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Syringaresinol O-beta-D-glucoside

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4

> <MMDid>
7880

> <Molecular_Formula>
C28H36O13

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.215595

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    9.9629   -8.1764    0.0000 C   0  0  1  0  0  0
    9.1312   -8.1764    0.0000 C   0  0  1  0  0  0
   10.6809   -8.5944    0.0000 C   0  0
   10.2181   -7.3936    0.0000 C   0  0
    8.8719   -7.3936    0.0000 C   0  0
   11.3947   -8.1764    0.0000 C   0  0
    9.5450   -6.9033    0.0000 O   0  0
   10.9189   -6.9758    0.0000 O   0  0
   12.1093   -8.5944    0.0000 C   0  0
   11.3913   -7.3482    0.0000 C   0  0
   12.8272   -8.1764    0.0000 C   0  0
   12.1093   -6.9344    0.0000 C   0  0
   12.8272   -7.3482    0.0000 C   0  0
   13.5451   -6.9344    0.0000 O   0  0
    8.4128   -8.5955    0.0000 C   0  0
    7.6953   -8.1764    0.0000 C   0  0
    6.9774   -8.5944    0.0000 C   0  0
    7.6953   -7.3482    0.0000 C   0  0
    6.2594   -8.1764    0.0000 C   0  0
    6.9774   -6.9378    0.0000 C   0  0
    6.2594   -7.3482    0.0000 C   0  0
    5.5414   -6.9344    0.0000 O   0  0
   10.6761   -7.7717    0.0000 O   0  0
    5.5407   -6.1094    0.0000 C   0  0
    6.9774   -6.1128    0.0000 O   0  0
    6.2629   -5.7003    0.0000 C   0  0
   12.1093   -6.1094    0.0000 O   0  0
   12.8238   -5.6970    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
 20 21  1  0
  6  9  2  0
  6 10  1  0
  9 11  1  0
  1 23  1  1
 10 12  2  0
 11 13  2  0
 22 24  1  0
 13 14  1  0
 20 25  1  0
  5  7  1  0
 25 26  1  0
 12 13  1  0
 12 27  1  0
  2 15  1  6
 27 28  1  0
M  END
> <Source_Id>
C10891

> <Synonyms>
Trachelogenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trachelogenin

> <Canonical_Smiles>
COc1ccc(C[C@@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC

> <MMDid>
7881

> <Molecular_Formula>
C21H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.152205

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
    6.9376  -11.3809    0.0000 C   0  0
    6.5251  -12.0954    0.0000 C   0  0
    6.9390  -12.8066    0.0000 C   0  0
    7.7619  -12.8054    0.0000 C   0  0
    8.1744  -12.0951    0.0000 C   0  0
    7.7641  -11.3818    0.0000 C   0  0
    5.4458  -12.8834    0.0000 C   0  0  2  0  0  0
    5.7026  -12.0992    0.0000 C   0  0  1  0  0  0
    5.0333  -11.6125    0.0000 O   0  0
    4.3600  -12.0992    0.0000 C   0  0  1  0  0  0
    4.6208  -12.8834    0.0000 C   0  0  1  0  0  0
    8.1775  -10.6680    0.0000 O   0  0
    8.9995  -12.0957    0.0000 O   0  0
    4.1199  -13.5513    0.0000 C   0  0
    5.9992  -13.6362    0.0000 C   0  0
    9.0025  -10.6690    0.0000 C   0  0
    9.4125  -11.3816    0.0000 C   0  0
    3.6104  -12.0925    0.0000 C   0  0
    2.3598  -11.3957    0.0000 C   0  0
    1.9601  -12.1151    0.0000 C   0  0
    2.3786  -12.8212    0.0000 C   0  0
    3.2013  -12.8100    0.0000 C   0  0
    3.1862  -11.3866    0.0000 C   0  0
    1.9432  -10.6819    0.0000 O   0  0
    1.1351  -12.1255    0.0000 O   0  0
    1.1182  -10.6956    0.0000 C   0  0
    0.7095  -11.4163    0.0000 C   0  0
 11 14  1  6
  6  1  1  0
  7 15  1  1
  1  2  2  0
  2  3  1  0
  3  4  2  0
 12 16  1  0
  7  8  1  0
 13 17  1  0
  8  9  1  0
 10 18  1  1
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8  2  1  1
  4  5  1  0
  5  6  2  0
  6 12  1  0
  5 13  1  0
 19 24  1  0
 20 25  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 18 23  1  0
 23 19  2  0
 24 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C10892

> <Synonyms>
(+)-Veraguensin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Veraguensin

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@@H]2O[C@@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3

> <MMDid>
7882

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
    4.9216  -12.4810    0.0000 C   0  0
    4.8905  -11.6678    0.0000 C   0  0
    4.1753  -12.6734    0.0000 C   0  0
    5.4679  -11.1216    0.0000 C   0  0
    3.3759  -12.2941    0.0000 O   0  0
    6.3149  -13.0962    0.0000 C   0  0
    5.3085  -10.3022    0.0000 C   0  0
    6.2700  -11.0871    0.0000 C   0  0
    2.5738  -12.7190    0.0000 C   0  0
    4.4264  -10.0717    0.0000 C   0  0
    3.9787   -9.3659    0.0000 O   0  0
    3.1699   -9.5777    0.0000 C   0  0
    3.1211  -10.4159    0.0000 O   0  0
    6.7707  -11.6265    0.0000 C   0  0  1  0  0  0
    6.7679  -12.5477    0.0000 C   0  0  2  0  0  0
    3.9282  -10.7511    0.0000 C   0  0
    4.1100  -11.3478    0.0000 C   0  0
    3.3795  -11.7162    0.0000 O   0  0
    2.6738  -11.2541    0.0000 C   0  0
    5.4678  -13.0721    0.0000 C   0  0
    5.3326  -13.8793    0.0000 C   0  0
    4.5167  -14.0881    0.0000 C   0  0
    3.9204  -13.5118    0.0000 C   0  0
    3.1873  -13.8957    0.0000 O   0  0
    3.3301  -14.7150    0.0000 C   0  0
    4.1528  -14.8354    0.0000 O   0  0
    7.5230  -11.1391    0.0000 C   0  0
    7.5243  -12.8910    0.0000 C   0  0
  8 14  1  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 12 13  1  0
 13 16  1  0
 10 16  1  0
  1  2  1  0
  2 17  1  0
  1  3  2  0
 17 18  1  0
  2  4  2  0
 18 19  1  0
  3 23  1  0
  1 20  1  0
  3  5  1  0
 22 21  1  0
 20 21  2  0
 20  6  1  0
  4  7  1  0
  4  8  1  0
 17 16  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  5  9  1  0
  6 15  1  0
 14 27  1  6
  7 10  2  0
 15 28  1  6
M  END
> <Source_Id>
C10893

> <Synonyms>
Wuweizisu C
 Schizandrin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wuweizisu C

> <Canonical_Smiles>
COc1c2OCOc2cc3C[C@@H](C)[C@@H](C)Cc4cc5OCOc5c(OC)c4c13

> <MMDid>
7883

> <Molecular_Formula>
C22H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.15729

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    5.7842  -11.3542    0.0000 C   0  0  1  0  0  0
    5.1149  -10.8674    0.0000 O   0  0
    4.4457  -11.3542    0.0000 C   0  0
    5.5274  -12.1383    0.0000 C   0  0  2  0  0  0
    4.7051  -12.1344    0.0000 C   0  0  1  0  0  0
    4.4472  -12.9154    0.0000 C   0  0  2  0  0  0
    5.1103  -13.4018    0.0000 O   0  0
    5.7779  -12.9216    0.0000 C   0  0
    3.6483  -13.3949    0.0000 C   0  0
    2.9369  -14.6292    0.0000 C   0  0
    3.6489  -14.2167    0.0000 C   0  0
    2.9369  -12.9792    0.0000 C   0  0
    2.2207  -14.2167    0.0000 C   0  0
    2.2246  -13.3944    0.0000 C   0  0
    6.4817  -10.9337    0.0000 C   0  0
    6.4791  -10.1084    0.0000 C   0  0
    7.1953  -11.3459    0.0000 C   0  0
    7.9073  -10.9334    0.0000 C   0  0
    7.9073  -10.1084    0.0000 C   0  0
    7.1953   -9.6959    0.0000 C   0  0
    8.6220  -11.3453    0.0000 O   0  0
    8.6220   -9.6964    0.0000 O   0  0
    9.3362  -10.9323    0.0000 C   0  0
    7.1964   -8.8709    0.0000 O   0  0
    7.9114   -8.4593    0.0000 C   0  0
    1.5103  -12.9817    0.0000 O   0  0
    1.5055  -14.6279    0.0000 O   0  0
    2.9380  -15.4542    0.0000 O   0  0
    0.7957  -13.3940    0.0000 C   0  0
    2.2240  -15.8676    0.0000 C   0  0
    9.3362  -10.1093    0.0000 C   0  0
    0.7918  -14.2141    0.0000 C   0  0
  7  8  1  0
  4  8  1  1
  1 15  1  6
  4  1  1  0
  1  2  1  0
  6  9  1  6
  2  3  1  0
  5  3  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 16 15  2  0
  4  5  1  0
  5  6  1  0
 20 24  1  0
  6  7  1  0
 24 25  1  0
 13 10  2  0
 14 26  1  0
 10 11  1  0
 13 27  1  0
 11  9  2  0
 10 28  1  0
  9 12  1  0
 26 29  1  0
 12 14  2  0
 28 30  1  0
 22 31  1  0
 13 14  1  0
 27 32  1  0
M  END
> <Source_Id>
C10894

> <Synonyms>
Yangambin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Yangambin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4cc(OC)c(OC)c(OC)c4

> <MMDid>
7884

> <Molecular_Formula>
C24H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.19407

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    1.6583  -11.0542    0.0000 C   0  0
    1.6583  -11.8792    0.0000 C   0  0
    2.3745  -12.2917    0.0000 C   0  0
    2.3745  -10.6417    0.0000 C   0  0
    3.0865  -11.0542    0.0000 N   0  0
    3.0831  -11.8812    0.0000 C   0  0
    3.8686  -12.1401    0.0000 N   0  0
    4.3573  -11.4730    0.0000 N   0  0
    3.8741  -10.8019    0.0000 C   0  0
    5.1823  -11.4764    0.0000 C   0  0
    5.5881  -12.1930    0.0000 C   0  0
    6.4131  -12.1964    0.0000 C   0  0
    6.8285  -11.4836    0.0000 C   0  0
    6.4190  -10.7675    0.0000 C   0  0
    5.5940  -10.7640    0.0000 C   0  0
    4.1323  -10.0184    0.0000 O   0  0
    5.1831  -10.0486    0.0000 Cl  0  0
    7.6535  -11.4871    0.0000 Cl  0  0
    6.8226  -12.9126    0.0000 O   0  0
    7.6476  -12.9160    0.0000 C   0  0
    8.0630  -12.2032    0.0000 C   0  0
    8.4785  -11.4905    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  1  0
  9 16  2  0
  6  7  2  0
 15 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  1  0
 12 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  1  0
 21 22  3  0
M  END
> <Source_Id>
C10895

> <Synonyms>
Azafenidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azafenidin

> <Canonical_Smiles>
Clc1cc(Cl)c(cc1OCC#C)N2N=C3CCCCN3C2=O

> <MMDid>
7885

> <Molecular_Formula>
C15H13Cl2N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.03848242

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -2.2167   -1.1333    0.0000 C   0  0
   -2.2167   -1.9625    0.0000 C   0  0
   -1.4963   -2.3750    0.0000 C   0  0
   -1.4963   -0.7167    0.0000 C   0  0
   -0.7843   -1.1333    0.0000 C   0  0
   -0.7892   -1.9601    0.0000 C   0  0
   -0.0041   -2.2190    0.0000 N   0  0
    0.4874   -1.5521    0.0000 C   0  0
    0.0037   -0.8795    0.0000 N   0  0
    1.3166   -1.5569    0.0000 N   0  0
    0.2674   -0.0923    0.0000 C   0  0
    1.7249   -2.2779    0.0000 C   0  0
    2.5541   -2.2828    0.0000 O   0  0
    1.3082   -2.9942    0.0000 O   0  0
    2.9749   -1.5665    0.0000 C   0  0
    1.0796    0.0745    0.0000 N   0  0
    1.3391    0.8618    0.0000 C   0  0
    2.1513    1.0285    0.0000 C   0  0
    2.4108    1.8158    0.0000 C   0  0
   -0.2851    0.5241    0.0000 O   0  0
    3.2230    1.9826    0.0000 C   0  0
  8 10  1  0
  9 11  1  0
  1  2  1  0
 10 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 12 14  2  0
  5  4  1  0
 13 15  1  0
  5  6  2  0
 11 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 11 20  2  0
  4  1  2  0
 19 21  1  0
M  END
> <Source_Id>
C10896

> <Synonyms>
Benlate
 Benomyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benlate

> <Canonical_Smiles>
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12

> <MMDid>
7886

> <Molecular_Formula>
C14H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.137891

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   -1.7500   -1.6250    0.0000 C   0  0
   -1.7500   -2.4583    0.0000 C   0  0
   -1.0338   -2.8708    0.0000 C   0  0
   -1.0338   -1.2125    0.0000 C   0  0
   -0.3176   -1.6250    0.0000 C   0  0
   -0.3225   -2.4518    0.0000 C   0  0
    0.4626   -2.7148    0.0000 N   0  0
    0.9541   -2.0479    0.0000 C   0  0
    0.4704   -1.3754    0.0000 N   0  0
    1.7833   -2.0527    0.0000 N   0  0
    2.1916   -2.7696    0.0000 C   0  0
    3.0166   -2.7744    0.0000 O   0  0
    1.7749   -3.4817    0.0000 O   0  0
    3.4332   -2.0623    0.0000 C   0  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 11 13  2  0
  3  6  1  0
 12 14  1  0
M  END
> <Source_Id>
C10897

> <Synonyms>
Carbendazim
 Mecarzole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbendazim

> <Canonical_Smiles>
COC(=O)Nc1nc2ccccc2[nH]1

> <MMDid>
7887

> <Molecular_Formula>
C9H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.069477

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -1.7000   -2.2125    0.0000 C   0  0
   -1.7000   -3.0375    0.0000 C   0  0
   -0.9838   -3.4500    0.0000 C   0  0
   -0.9838   -1.8000    0.0000 C   0  0
   -0.2718   -2.2125    0.0000 C   0  0
   -0.2753   -3.0395    0.0000 C   0  0
    0.5102   -3.2984    0.0000 N   0  0
    0.9990   -2.6313    0.0000 C   0  0
    0.5158   -1.9602    0.0000 N   0  0
    1.8240   -2.6347    0.0000 N   0  0
    2.2335   -3.3509    0.0000 C   0  0
    3.0585   -3.3543    0.0000 N   0  0
    1.8181   -4.0637    0.0000 N   0  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 11 13  2  0
M  END
> <Source_Id>
C10898

> <Synonyms>
2-Benzimidazolylguanidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Benzimidazolylguanidine

> <Canonical_Smiles>
NC(=N)Nc1nc2ccccc2[nH]1

> <MMDid>
7888

> <Molecular_Formula>
C8H9N5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.085795

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    0.3792   -4.7167    0.0000 N   0  0
    1.0978   -4.3000    0.0000 C   0  0
    1.8123   -4.7167    0.0000 N   0  0
    1.0978   -3.4708    0.0000 O   0  0
    1.8123   -5.5458    0.0000 C   0  0
    1.0978   -5.9583    0.0000 O   0  0
    2.5309   -5.9583    0.0000 O   0  0
    0.3792   -5.5458    0.0000 C   0  0
  3  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  5  7  2  0
  2  4  2  0
  6  8  1  0
M  END
> <Source_Id>
C10899

> <Synonyms>
Allophanic acid, methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allophanic acid, methyl ester

> <Canonical_Smiles>
COC(=O)NC(=O)N

> <MMDid>
7889

> <Molecular_Formula>
C3H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.037843

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   -3.0042   -5.3417    0.0000 C   0  0
   -2.2855   -4.9292    0.0000 O   0  0
   -1.5669   -5.3417    0.0000 C   0  0
   -0.8524   -4.9292    0.0000 C   0  0
   -0.1338   -5.3417    0.0000 O   0  0
    0.5849   -4.9292    0.0000 C   0  0
   -0.8524   -4.1000    0.0000 O   0  0
   -1.5669   -6.1708    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  4  7  2  0
  3  4  1  0
  3  8  2  0
M  END
> <Source_Id>
C10900

> <Synonyms>
Methyl oxalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl oxalate

> <Canonical_Smiles>
COC(=O)C(=O)OC

> <MMDid>
7890

> <Molecular_Formula>
C4H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.02661

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   -0.8667   -3.2125    0.0000 C   0  0
   -0.8667   -4.0375    0.0000 C   0  0
   -0.1505   -4.4500    0.0000 C   0  0
   -0.1505   -2.8000    0.0000 C   0  0
    0.5615   -3.2125    0.0000 C   0  0
    0.5581   -4.0395    0.0000 C   0  0
    1.3436   -4.2984    0.0000 N   0  0
    1.8323   -3.6313    0.0000 C   0  0
    1.3491   -2.9602    0.0000 N   0  0
    2.6573   -3.6347    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
M  END
> <Source_Id>
C10901

> <Synonyms>
2-Aminobenzimidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminobenzimidazole

> <Canonical_Smiles>
Nc1nc2ccccc2[nH]1

> <MMDid>
7891

> <Molecular_Formula>
C7H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.063997

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   14.1000  -14.2041    0.0000 C   0  0
   14.1000  -15.0291    0.0000 C   0  0
   14.8162  -15.4416    0.0000 C   0  0
   14.8162  -13.7916    0.0000 C   0  0
   15.5282  -14.2041    0.0000 C   0  0
   15.5248  -15.0311    0.0000 C   0  0
   16.3103  -15.2900    0.0000 N   0  0
   16.7990  -14.6229    0.0000 C   0  0
   16.3158  -13.9518    0.0000 N   0  0
   17.6240  -14.6263    0.0000 N   0  0
   18.0336  -15.3425    0.0000 C   0  0
   18.8586  -15.3459    0.0000 O   0  0
   17.6181  -16.0553    0.0000 O   0  0
   13.3857  -15.4420    0.0000 O   0  0
   19.2740  -14.6332    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 11 13  2  0
  3  6  1  0
  5  4  1  0
  2 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C10902

> <Synonyms>
Methyl 5-hydroxy-2-benzimidazole carbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl 5-hydroxy-2-benzimidazole carbamate

> <Canonical_Smiles>
COC(=O)Nc1nc2cc(O)ccc2[nH]1

> <MMDid>
7892

> <Molecular_Formula>
C9H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.064392

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    0.2583   -4.3417    0.0000 C   0  0
    0.2583   -5.1667    0.0000 C   0  0
    0.9745   -5.5792    0.0000 C   0  0
    1.6865   -5.1667    0.0000 C   0  0
    1.6865   -4.3417    0.0000 C   0  0
    0.9745   -3.9292    0.0000 C   0  0
    2.4013   -3.9297    0.0000 O   0  0
    3.1155   -4.3427    0.0000 C   0  0
    3.8303   -3.9308    0.0000 C   0  0
    4.5423   -4.3440    0.0000 C   0  0
    5.2571   -3.9320    0.0000 C   0  0
    5.2577   -3.1070    0.0000 C   0  0
    4.5435   -2.6940    0.0000 C   0  0
    3.8288   -3.1059    0.0000 C   0  0
    4.5411   -5.1690    0.0000 C   0  0
    0.9756   -3.1042    0.0000 C   0  0
    0.9756   -6.4042    0.0000 C   0  0
    0.2616   -6.8176    0.0000 C   0  0
    1.6906   -6.8158    0.0000 C   0  0
    0.7620   -4.7805    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
 10 15  1  0
  1  2  1  0
  6 16  1  0
  7  8  1  0
  3 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  3  4  1  0
  6 20  1  0
  3 20  1  0
M  END
> <Source_Id>
C10903

> <Synonyms>
Cinmethylin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinmethylin

> <Canonical_Smiles>
CC(C)C12CCC(C)(O1)C(C2)OCc3ccccc3C

> <MMDid>
7893

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   13.8329  -12.8688    0.0000 C   0  0
   13.8050  -13.6849    0.0000 C   0  0
   14.4985  -14.1172    0.0000 C   0  0
   14.5544  -12.4807    0.0000 C   0  0
   15.2519  -12.9172    0.0000 C   0  0
   15.2240  -13.7334    0.0000 C   0  0
   13.1513  -12.4368    0.0000 O   0  0
   12.4379  -12.8169    0.0000 C   0  0
   17.2436  -11.9446    0.0000 C   0  0
   16.4216  -11.9772    0.0000 C   0  0
   17.6807  -12.6305    0.0000 N   0  0
   17.3007  -13.3558    0.0000 C   0  0  1  0  0  0
   17.7365  -14.0513    0.0000 C   0  0
   18.5007  -12.6007    0.0000 C   0  0
   18.9406  -13.2962    0.0000 C   0  0  1  0  0  0
   18.5568  -14.0176    0.0000 C   0  0  1  0  0  0
   18.9893  -14.7066    0.0000 C   0  0
   19.8056  -14.6785    0.0000 C   0  0
   20.1895  -13.9572    0.0000 O   0  0
   19.7569  -13.2640    0.0000 C   0  0  1  0  0  0
   20.1438  -12.5007    0.0000 C   0  0
   18.5803  -15.4630    0.0000 C   0  0
   17.7235  -15.4882    0.0000 O   0  0
   19.0405  -16.1905    0.0000 O   0  0
   16.4826  -13.3970    0.0000 C   0  0
   16.0423  -12.7095    0.0000 C   0  0
   15.9665  -14.0283    0.0000 N   0  0
   18.6572  -16.9210    0.0000 C   0  0
 14 11  1  0
  1  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  3  6  1  0
 25 12  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 11  9  1  0
 20 21  1  6
  9 10  1  0
 17 22  1  0
 10 26  1  0
 22 23  2  0
  5  4  1  0
  4  1  2  0
 22 24  1  0
  5  6  2  0
 11 12  1  0
 25 26  2  0
 26  5  1  0
  6 27  1  0
 27 25  1  0
 12 13  1  1
 16 13  1  1
 15 14  1  6
 24 28  1  0
M  END
> <Source_Id>
C10904

> <Synonyms>
Cabucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cabucine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12

> <MMDid>
7894

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   25.2700  -15.9600    0.0000 C   0  0
   24.0800  -15.2600    0.0000 C   0  0  2  0  0  0
   22.8900  -15.9600    0.0000 C   0  0  2  0  0  0
   21.7000  -15.2600    0.0000 C   0  0  1  0  0  0
   20.4400  -15.9600    0.0000 C   0  0
   19.2500  -15.2600    0.0000 C   0  0
   18.0600  -15.9600    0.0000 O   0  0
   20.4400  -17.3600    0.0000 O   0  0
   21.6300  -13.8600    0.0000 O   0  0
   22.8900  -17.3600    0.0000 O   0  0
   24.0800  -13.8600    0.0000 O   0  0
   26.5300  -15.2600    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  5  8  2  0
  4  9  1  1
  4  5  1  0
  3 10  1  1
  2  3  1  0
  2 11  1  6
  5  6  1  0
  1 12  1  0
M  END
> <Source_Id>
C10906

> <Synonyms>
D-Fructose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fructose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <MMDid>
7895

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    1.9833   -0.1333    0.0000 C   0  0
    1.9833   -0.9625    0.0000 C   0  0
    2.7037   -1.3750    0.0000 C   0  0
    3.4199   -0.9625    0.0000 C   0  0
    3.4199   -0.1333    0.0000 C   0  0
    2.7037    0.2833    0.0000 C   0  0
   -2.2583   -1.8833    0.0000 N   0  0
   -2.2583   -2.7125    0.0000 C   0  0
   -1.5380   -3.1250    0.0000 C   0  0
   -1.5380   -1.4667    0.0000 C   0  0
   -0.8218   -1.8833    0.0000 N   0  0
   -0.8267   -2.7101    0.0000 C   0  0
   -0.0416   -2.9690    0.0000 N   0  0
    0.4458   -2.3021    0.0000 C   0  0
   -0.0338   -1.6337    0.0000 N   0  0
   -2.9768   -3.1254    0.0000 F   0  0
   -1.5369   -0.6375    0.0000 O   0  0
   -2.2551   -0.2241    0.0000 C   0  0
    1.2749   -2.3069    0.0000 S   0  0
    1.2708   -1.4240    0.0000 N   0  0
    2.0249   -2.3029    0.0000 O   0  0
    1.2700   -3.1451    0.0000 O   0  0
    2.7047   -2.2042    0.0000 Cl  0  0
    1.2649    0.2837    0.0000 C   0  0
    0.5461   -0.1326    0.0000 O   0  0
    1.2653    1.1129    0.0000 O   0  0
   -0.1682    0.2844    0.0000 C   0  0
   -2.9742   -0.6357    0.0000 C   0  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  2  3  2  0
  8 16  1  0
  3  4  1  0
 10 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 14 19  1  0
  9 12  1  0
 19 20  1  0
 11 10  1  0
 19 21  2  0
 10  7  2  0
 19 22  2  0
 20  2  1  0
  4  5  2  0
  3 23  1  0
  5  6  1  0
  1 24  1  0
  6  1  2  0
 24 25  1  0
 24 26  2  0
  1  2  1  0
 25 27  1  0
 11 12  1  0
 18 28  1  0
M  END
> <Source_Id>
C10907

> <Synonyms>
Cloransulam-methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cloransulam-methyl

> <Canonical_Smiles>
CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC

> <MMDid>
7896

> <Molecular_Formula>
C15H13ClFN5O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.03099691

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -2.1208   -5.4667    0.0000 C   0  0
   -2.1208   -6.2917    0.0000 C   0  0
   -1.4046   -6.7042    0.0000 C   0  0
   -1.4046   -5.0542    0.0000 C   0  0
   -0.6926   -5.4667    0.0000 N   0  0
   -0.6961   -6.2937    0.0000 N   0  0
    0.0894   -6.5526    0.0000 C   0  0
    0.5782   -5.8855    0.0000 S   0  0
    0.0949   -5.2144    0.0000 C   0  0
    0.3411   -7.3382    0.0000 O   0  0
    0.3823   -4.3267    0.0000 N   0  0
    1.0958   -3.0875    0.0000 C   0  0
    1.0958   -3.9125    0.0000 C   0  0
    1.8120   -4.3250    0.0000 C   0  0
    2.5240   -3.9125    0.0000 C   0  0
    2.5240   -3.0875    0.0000 C   0  0
    1.8120   -2.6750    0.0000 C   0  0
    0.3816   -2.6746    0.0000 F   0  0
    3.2388   -2.6755    0.0000 Cl  0  0
    3.2388   -4.3245    0.0000 S   0  0
    3.9530   -3.9114    0.0000 C   0  0
    4.6678   -4.3234    0.0000 C   0  0
    5.3819   -3.9104    0.0000 O   0  0
    6.0967   -4.3223    0.0000 C   0  0
    4.6684   -5.1484    0.0000 O   0  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 13 11  1  0
  7  8  1  0
 12 18  1  0
  8  9  1  0
 16 19  1  0
  9  5  1  0
 15 20  1  0
  4  1  1  0
 20 21  1  0
  7 10  2  0
 21 22  1  0
 22 23  1  0
  9 11  2  0
 23 24  1  0
  1  2  1  0
 22 25  2  0
M  END
> <Source_Id>
C10908

> <Synonyms>
Fluthiacet-methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluthiacet-methyl

> <Canonical_Smiles>
COC(=O)CSc1cc(\N=C\2/SC(=O)N3CCCCN23)c(F)cc1Cl

> <MMDid>
7897

> <Molecular_Formula>
C15H15ClFN3O3S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.02273991

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   13.7208  -16.1458    0.0000 C   0  0
   13.7208  -15.3166    0.0000 C   0  0
   14.4412  -14.9000    0.0000 C   0  0
   14.4412  -16.5583    0.0000 C   0  0
   15.1573  -16.1458    0.0000 C   0  0
   15.1525  -15.3190    0.0000 C   0  0
   15.9376  -15.0602    0.0000 S   0  0
   16.4249  -15.7229    0.0000 C   0  0
   15.9453  -16.3954    0.0000 N   0  0
   17.2541  -15.7181    0.0000 N   0  0
   17.6665  -15.0012    0.0000 C   0  0
   17.6749  -16.4343    0.0000 C   0  0
   18.4957  -14.9964    0.0000 N   0  0
   17.2457  -14.2850    0.0000 O   0  0
   18.9040  -14.2753    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  1  2  1  0
 10 12  1  0
  2  3  2  0
 11 13  1  0
  3  6  1  0
 11 14  2  0
  5  4  1  0
 13 15  1  0
M  END
> <Source_Id>
C10909

> <Synonyms>
Methabenzthiazuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methabenzthiazuron

> <Canonical_Smiles>
CNC(=O)N(C)c1nc2ccccc2s1

> <MMDid>
7898

> <Molecular_Formula>
C10H11N3OS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.062283

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   14.3458  -15.4666    0.0000 C   0  0
   14.3458  -14.6416    0.0000 C   0  0
   15.0620  -14.2291    0.0000 C   0  0
   15.0620  -15.8791    0.0000 C   0  0
   15.7740  -15.4666    0.0000 C   0  0
   15.7706  -14.6396    0.0000 C   0  0
   16.5561  -14.3807    0.0000 S   0  0
   17.0448  -15.0478    0.0000 C   0  0
   16.5616  -15.7189    0.0000 N   0  0
   17.8698  -15.0444    0.0000 S   0  0
   18.2794  -14.3282    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C10910

> <Synonyms>
2-Methylthiobenzothiazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylthiobenzothiazole

> <Canonical_Smiles>
CSc1nc2ccccc2s1

> <MMDid>
7899

> <Molecular_Formula>
C8H7NS2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.001991

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    2.8875   -2.8792    0.0000 N   0  0
    2.8875   -3.7083    0.0000 C   0  0
    3.6079   -4.1208    0.0000 N   0  0
    4.3240   -3.7083    0.0000 C   0  0
    4.3240   -2.8792    0.0000 C   0  0
    3.6079   -2.4625    0.0000 C   0  0
    3.6089   -1.6333    0.0000 O   0  0
    2.1691   -4.1212    0.0000 O   0  0
    5.0430   -2.4630    0.0000 Br  0  0
    5.0430   -4.1203    0.0000 C   0  0
    2.1691   -2.4621    0.0000 C   0  0
    2.1695   -1.6330    0.0000 C   0  0
    1.4502   -2.8784    0.0000 C   0  0
    0.7318   -2.4614    0.0000 C   0  0
  6  7  2  0
  1  2  1  0
  2  8  2  0
  2  3  1  0
  5  9  1  0
  3  4  1  0
  4 10  1  0
  4  5  2  0
  1 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C10911

> <Synonyms>
Bromacil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bromacil

> <Canonical_Smiles>
CCC(C)N1C(=O)NC(=C(Br)C1=O)C

> <MMDid>
7900

> <Molecular_Formula>
C9H13BrN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.0160406

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    4.2459  -11.8125    0.0000 N   0  0
    4.2459  -12.6333    0.0000 C   0  0
    4.9579  -13.0417    0.0000 S   0  0
    5.6699  -12.6333    0.0000 C   0  0
    5.6699  -11.8125    0.0000 N   0  0
    4.9579  -11.4000    0.0000 C   0  0
    4.9589  -10.5792    0.0000 O   0  0
    6.3804  -11.4005    0.0000 C   0  0
    7.0893  -11.8145    0.0000 C   0  0
    7.7999  -11.4026    0.0000 C   0  0
    7.8005  -10.5818    0.0000 C   0  0
    7.0905  -10.1728    0.0000 C   0  0
    6.3798  -10.5807    0.0000 C   0  0
    3.5357  -11.3996    0.0000 C   0  0
    3.5361  -10.5788    0.0000 C   0  0
    2.8252  -11.8118    0.0000 C   0  0
    3.5357  -13.0421    0.0000 N   0  0
    3.5362  -13.8629    0.0000 C   0  0
    2.8261  -14.2758    0.0000 C   0  0
    4.2467  -14.2750    0.0000 C   0  0
    3.5225  -14.7956    0.0000 C   0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  6  7  2  0
 14 15  1  0
  1  2  1  0
 14 16  1  0
  5  8  1  0
  2 17  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 17 18  1  0
  5  6  1  0
 18 19  1  0
  6  1  1  0
 18 20  1  0
  8  9  2  0
 18 21  1  0
M  END
> <Source_Id>
C10912

> <Synonyms>
Buprofezin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Buprofezin

> <Canonical_Smiles>
CC(C)N1\C(=N\C(C)(C)C)\SCN(C1=O)c2ccccc2

> <MMDid>
7901

> <Molecular_Formula>
C16H23N3OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.156183

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    4.3458   -4.0042    0.0000 C   0  0
    4.3458   -4.8333    0.0000 C   0  0
    5.0662   -5.2500    0.0000 C   0  0
    5.7782   -4.8333    0.0000 C   0  0
    5.7782   -4.0042    0.0000 C   0  0
    5.0662   -3.5917    0.0000 C   0  0
    3.6274   -5.2504    0.0000 C   0  0
    2.9102   -4.8320    0.0000 C   0  0
    2.1918   -5.2490    0.0000 C   0  0
    2.1922   -6.0782    0.0000 C   0  0
    2.9111   -6.4903    0.0000 S   0  0
    3.6295   -6.0774    0.0000 C   0  0
    5.0672   -2.7625    0.0000 O   0  0
    6.4971   -3.5922    0.0000 C   0  0
    7.2155   -4.0052    0.0000 C   0  0
    7.9344   -3.5933    0.0000 C   0  0
    8.6528   -4.0063    0.0000 C   0  0
    6.4978   -2.7630    0.0000 N   0  0
    6.4971   -5.2495    0.0000 O   0  0
    7.2167   -2.3469    0.0000 O   0  0
    7.9350   -2.7641    0.0000 C   0  0
    8.6540   -2.3480    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6  1  1  0
  6 13  1  0
  5 14  1  0
  2  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  2  3  1  0
 16 17  1  0
  3  4  1  0
 14 18  2  0
  4  5  1  0
  4 19  2  0
  5  6  2  0
 18 20  1  0
  7  8  1  0
 20 21  1  0
  8  9  1  0
 21 22  1  0
M  END
> <Source_Id>
C10913

> <Synonyms>
Cycloxydim

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloxydim

> <Canonical_Smiles>
CCC\C(=N/OCC)\C1=C(O)CC(CC1=O)C2CCCSC2

> <MMDid>
7902

> <Molecular_Formula>
C17H27NO3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.171165

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   16.4292   -3.5333    0.0000 C   0  0
   16.4292   -4.3583    0.0000 C   0  0
   15.7130   -4.7708    0.0000 C   0  0
   15.0010   -4.3583    0.0000 N   0  0
   15.0010   -3.5333    0.0000 C   0  0
   15.7130   -3.1208    0.0000 N   0  0
   14.2862   -3.1214    0.0000 N   0  0
   13.5720   -3.5344    0.0000 C   0  0
   13.5759   -4.3582    0.0000 C   0  0
   12.8617   -4.7713    0.0000 C   0  0
   12.1470   -4.3593    0.0000 C   0  0
   12.1464   -3.5343    0.0000 C   0  0
   12.8605   -3.1213    0.0000 C   0  0
   15.7119   -5.5958    0.0000 C   0  0
   17.1434   -3.1205    0.0000 C   0  0
   17.5581   -2.4054    0.0000 C   0  0
   17.9709   -3.1226    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  3 14  1  0
  5  7  1  0
  1 15  1  0
  1  2  1  0
  7  8  1  0
 15 16  1  0
 15 17  1  0
 17 16  1  0
M  END
> <Source_Id>
C10914

> <Synonyms>
Cyprodinil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyprodinil

> <Canonical_Smiles>
Cc1cc(nc(Nc2ccccc2)n1)C3CC3

> <MMDid>
7903

> <Molecular_Formula>
C14H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.126597

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   -2.4292   -1.4208    0.0000 C   0  0
   -2.4292   -2.2500    0.0000 C   0  0
   -1.7088   -2.6625    0.0000 C   0  0
   -0.9968   -2.2500    0.0000 N   0  0
   -0.9968   -1.4208    0.0000 C   0  0
   -1.7088   -1.0042    0.0000 N   0  0
   -3.1476   -1.0038    0.0000 O   0  0
   -3.8664   -1.4201    0.0000 C   0  0
   -0.2779   -1.0047    0.0000 O   0  0
    0.4405   -1.4219    0.0000 C   0  0
    0.4366   -2.2499    0.0000 C   0  0
    1.1549   -2.6629    0.0000 C   0  0
    1.8739   -2.2510    0.0000 C   0  0
    1.8745   -1.4218    0.0000 C   0  0
    1.1561   -1.0046    0.0000 C   0  0
    2.5934   -1.0057    0.0000 O   0  0
    3.3118   -1.4229    0.0000 C   0  0
    3.3074   -2.2498    0.0000 N   0  0
    4.0215   -2.6628    0.0000 C   0  0
    4.7405   -2.2509    0.0000 C   0  0
    4.7411   -1.4217    0.0000 C   0  0
    4.0228   -1.0045    0.0000 N   0  0
    5.4600   -1.0056    0.0000 O   0  0
    6.1784   -1.4228    0.0000 C   0  0
    4.0209   -3.4920    0.0000 O   0  0
    4.7393   -3.9092    0.0000 C   0  0
   -1.7078   -3.4917    0.0000 O   0  0
   -2.4259   -3.9092    0.0000 C   0  0
    1.1554   -0.1754    0.0000 C   0  0
    1.8737    0.2377    0.0000 O   0  0
    0.4364    0.2365    0.0000 O   0  0
 15 10  1  0
  1  2  2  0
 14 16  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  5  6  2  0
 21 23  1  0
  6  1  1  0
 23 24  1  0
 19 25  1  0
  1  7  1  0
 25 26  1  0
 10 11  2  0
  3 27  1  0
 11 12  1  0
 27 28  1  0
 12 13  2  0
 15 29  1  0
 13 14  1  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
M  END
> <Source_Id>
C10915

> <Synonyms>
Bispyribac acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bispyribac acid

> <Canonical_Smiles>
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1

> <MMDid>
7904

> <Molecular_Formula>
C19H18N4O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.112466

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   13.0375  -10.2083    0.0000 C   0  0
   13.0375  -11.0416    0.0000 C   0  0
   12.3171  -11.4541    0.0000 C   0  0
   11.6051  -11.0416    0.0000 N   0  0
   11.6051  -10.2083    0.0000 C   0  0
   12.3171   -9.7958    0.0000 N   0  0
   10.8862   -9.7963    0.0000 N   0  0
   10.1678  -10.2094    0.0000 C   0  0
   10.8855   -8.9672    0.0000 C   0  0
   13.7559   -9.7954    0.0000 O   0  0
   13.7559  -11.4545    0.0000 C   0  0
   12.3161  -12.2833    0.0000 C   0  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  1  0
  3  4  2  0
  1 10  1  0
  4  5  1  0
  2 11  1  0
  5  6  2  0
  3 12  1  0
M  END
> <Source_Id>
C10916

> <Synonyms>
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol

> <Canonical_Smiles>
CN(C)c1nc(C)c(C)c(O)n1

> <MMDid>
7905

> <Molecular_Formula>
C8H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.105862

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    0.3417    0.4583    0.0000 S   0  0
    1.1645    0.1375    0.0000 S   0  0
    1.5281   -0.5860    0.0000 S   0  0
    1.2101   -1.4026    0.0000 S   0  0
    0.4351   -1.6725    0.0000 S   0  0
   -0.3361    0.0933    0.0000 C   0  0
   -0.5628   -0.6311    0.0000 C   0  0
   -0.2452   -1.3550    0.0000 C   0  0
   -1.3172   -0.6734    0.0000 N   0  0
   -1.8774    0.0938    0.0000 C   0  0
   -1.7865   -1.4494    0.0000 C   0  0
  1  6  1  0
  1  2  1  0
  6  7  1  0
  7  8  1  0
  3  4  1  0
  5  8  1  0
  7  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  9 11  1  0
M  END
> <Source_Id>
C10917

> <Synonyms>
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane
 PTCA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane

> <Canonical_Smiles>
CN(C)C1CSSSSSC1

> <MMDid>
7906

> <Molecular_Formula>
C5H11NS5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.949504

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   23.5347  -15.4505    0.0000 C   0  0
   23.5347  -16.8543    0.0000 C   0  0
   24.7542  -17.5526    0.0000 C   0  0
   24.7542  -14.7452    0.0000 C   0  0
   25.9649  -15.4510    0.0000 C   0  0
   25.9607  -16.8543    0.0000 C   0  0
   27.2944  -17.2899    0.0000 C   0  0
   28.1253  -16.1556    0.0000 C   0  0
   27.3012  -15.0237    0.0000 C   0  0
   24.7575  -18.9564    0.0000 O   0  0
   23.5496  -19.6574    0.0000 C   0  0
   22.3383  -18.9620    0.0000 C   0  0
   22.3383  -17.5716    0.0000 C   0  0
   21.1271  -16.8759    0.0000 N   0  0
   19.9191  -17.5771    0.0000 C   0  0
   19.9224  -18.9738    0.0000 C   0  0
   21.1337  -19.6693    0.0000 O   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
  3 10  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
M  END
> <Source_Id>
C10918

> <Synonyms>
Indeloxazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indeloxazine

> <Canonical_Smiles>
C(Oc1cccc2C=CCc12)C3CNCCO3

> <MMDid>
7907

> <Molecular_Formula>
C14H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.125929

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   18.1083  -12.9458    0.0000 C   0  0
   18.1083  -13.7750    0.0000 C   0  0
   17.3879  -14.1917    0.0000 C   0  0
   16.6718  -13.7750    0.0000 N   0  0
   16.6718  -12.9458    0.0000 C   0  0
   17.3879  -12.5333    0.0000 N   0  0
   15.9528  -12.5339    0.0000 N   0  0
   15.2345  -12.9469    0.0000 C   0  0
   15.2384  -13.7749    0.0000 C   0  0
   14.5200  -14.1921    0.0000 C   0  0
   13.8011  -13.7760    0.0000 C   0  0
   13.8005  -12.9468    0.0000 C   0  0
   14.5188  -12.5338    0.0000 C   0  0
   18.8226  -12.5330    0.0000 C   0  0
   17.3869  -15.0208    0.0000 C   0  0
   17.3859  -15.8500    0.0000 C   0  0
   17.3848  -16.6792    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  1 14  1  0
  5  7  1  0
  3 15  1  0
  1  2  1  0
  7  8  1  0
 15 16  3  0
  2  3  2  0
 16 17  1  0
M  END
> <Source_Id>
C10919

> <Synonyms>
Mepanipyrim

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mepanipyrim

> <Canonical_Smiles>
CC#Cc1cc(C)nc(Nc2ccccc2)n1

> <MMDid>
7908

> <Molecular_Formula>
C14H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.110947

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   15.9584  -14.1541    0.0000 C   0  0
   15.2417  -14.5666    0.0000 O   0  0
   15.2465  -13.7370    0.0000 C   0  0
   16.6709  -13.7416    0.0000 C   0  0
   17.3834  -14.1541    0.0000 O   0  0
  1  3  1  0
  3  2  1  0
  1  4  1  0
  1  2  1  0
  4  5  1  0
M  END
> <Source_Id>
C10920

> <Synonyms>
Glycidol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycidol

> <Canonical_Smiles>
OCC1CO1

> <MMDid>
7909

> <Molecular_Formula>
C3H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.03678

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    1.9250   -5.9208    0.0000 C   0  0
    2.6417   -6.3375    0.0000 C   0  0
    3.3583   -5.9208    0.0000 C   0  0
    4.0750   -6.3375    0.0000 O   0  0
    4.7875   -5.9208    0.0000 C   0  0
    5.5042   -6.3375    0.0000 C   0  0
    6.2208   -5.9208    0.0000 C   0  0
    6.9375   -6.3375    0.0000 C   0  0
    3.3542   -5.0917    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  2  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  3  9  2  0
M  END
> <Source_Id>
C10921

> <Synonyms>
Butyl acrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butyl acrylate

> <Canonical_Smiles>
CCCCOC(=O)C=C

> <MMDid>
7910

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   14.5125  -14.8542    0.0000 S   0  0
   15.2292  -14.4417    0.0000 C   0  0
   15.9458  -14.8584    0.0000 C   0  0
   16.6625  -14.4459    0.0000 C   0  0
   17.3750  -14.8625    0.0000 S   0  0
   15.9417  -15.6875    0.0000 S   0  0
   17.9583  -15.4500    0.0000 O   0  0
   16.7875  -15.4500    0.0000 O   0  0
   18.0875  -14.4500    0.0000 O   0  0
  2  3  1  0
  1  2  1  0
  3  6  1  0
  5  7  2  0
  3  4  1  0
  5  8  2  0
  4  5  1  0
  5  9  1  0
M  END
> <Source_Id>
C10922

> <Synonyms>
2,3-Dimercaptopropane-1-sulfonic acid
 DMPS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dimercaptopropane-1-sulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)CC(S)CS

> <MMDid>
7911

> <Molecular_Formula>
C3H8O3S3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.963558

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    6.0841   -6.4245    0.0000 C   0  0
    4.7151   -6.4589    0.0000 C   0  0
    6.1047   -7.2176    0.0000 C   0  0
    6.7599   -6.0107    0.0000 C   0  0
    4.7289   -7.2486    0.0000 C   0  0
    4.0254   -6.0762    0.0000 C   0  0
    5.4254   -7.6314    0.0000 C   0  0
    6.7944   -7.6003    0.0000 C   0  0
    7.4599   -6.3969    0.0000 C   0  0
    4.0530   -7.6555    0.0000 C   0  0
    3.3461   -6.4865    0.0000 C   0  0
    7.4737   -7.1865    0.0000 C   0  0
    3.3599   -7.2727    0.0000 C   0  0
    8.1703   -7.5693    0.0000 N   0  3
    8.1877   -8.3941    0.0000 O   0  0
    8.8759   -7.1418    0.0000 O   0  5
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
 12 14  1  0
  5  7  1  0
  9 12  2  0
 11 13  1  0
 14 15  2  0
  1  2  1  0
 14 16  1  0
M  CHG  2  14   1  16  -1
M  END
> <Source_Id>
C10923

> <Synonyms>
2-Nitrofluorene
 NF

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Nitrofluorene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2c(Cc3ccccc23)c1

> <MMDid>
7912

> <Molecular_Formula>
C13H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.063329

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    5.0508   -3.3870    0.0000 C   0  0
    3.6818   -3.4214    0.0000 C   0  0
    5.0714   -4.1801    0.0000 C   0  0
    5.7266   -2.9732    0.0000 C   0  0
    3.6956   -4.2111    0.0000 C   0  0
    2.9921   -3.0387    0.0000 C   0  0
    4.3921   -4.5939    0.0000 C   0  0
    5.7611   -4.5628    0.0000 C   0  0
    6.4266   -3.3594    0.0000 C   0  0
    3.0197   -4.6180    0.0000 C   0  0
    2.3128   -3.4490    0.0000 C   0  0
    6.4404   -4.1490    0.0000 C   0  0
    2.3266   -4.2352    0.0000 C   0  0
    7.1370   -4.5318    0.0000 N   0  3
    7.1544   -5.3566    0.0000 O   0  0
    7.8426   -4.1043    0.0000 O   0  5
    4.3875   -5.4167    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
 12 14  1  0
  5  7  1  0
  9 12  2  0
 11 13  1  0
 14 15  2  0
  1  2  1  0
 14 16  1  0
  7 17  1  0
M  CHG  2  14   1  16  -1
M  END
> <Source_Id>
C10924

> <Synonyms>
9-Hydroxy-2-nitrofluorene
 9-OHNF

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Hydroxy-2-nitrofluorene

> <Canonical_Smiles>
OC1c2ccccc2c3ccc(cc13)[N+](=O)[O-]

> <MMDid>
7913

> <Molecular_Formula>
C13H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.058244

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    4.6543   -2.4801    0.0000 C   0  0
    3.9225   -2.0483    0.0000 C   0  0
    5.3895   -2.0552    0.0000 Cl  0  0
    3.1943   -2.4801    0.0000 N   0  0
    3.9156   -1.4061    0.0000 O   0  0
    2.4591   -2.0517    0.0000 C   0  0
    1.7273   -2.4835    0.0000 C   0  0
    2.4591   -1.2061    0.0000 C   0  0
    0.9921   -2.0517    0.0000 C   0  0
    1.7617   -3.2980    0.0000 C   0  0
    1.7273   -0.7848    0.0000 C   0  0
    3.1874   -0.7848    0.0000 C   0  0
    0.9921   -1.2061    0.0000 C   0  0
    1.0612   -3.7405    0.0000 C   0  0
    3.1974   -3.3092    0.0000 C   0  0
    3.9176   -3.7190    0.0000 O   0  0
    3.9208   -4.5482    0.0000 C   0  0
    4.6410   -4.9621    0.0000 C   0  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  1  0
  1  2  1  0
  4 15  1  0
  1  3  1  0
 15 16  1  0
  2  4  1  0
 16 17  1  0
  2  5  2  0
 17 18  1  0
M  END
> <Source_Id>
C10925

> <Synonyms>
Acetochlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetochlor

> <Canonical_Smiles>
CCOCN(C(=O)CCl)c1c(C)cccc1CC

> <MMDid>
7914

> <Molecular_Formula>
C14H20ClNO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.11825671

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.8208  -16.0375    0.0000 C   0  0
   18.8208  -15.2083    0.0000 C   0  0
   18.1004  -14.7916    0.0000 C   0  0
   17.3884  -15.2083    0.0000 C   0  0
   17.3884  -16.0375    0.0000 C   0  0
   18.1004  -16.4500    0.0000 C   0  0
   16.6709  -14.7962    0.0000 N   0  0
   16.6703  -13.9670    0.0000 C   0  0
   15.9514  -13.5550    0.0000 N   0  0
   15.2330  -13.9681    0.0000 C   0  0
   15.2337  -14.7972    0.0000 N   0  0
   15.9526  -15.2134    0.0000 C   0  0
   15.9583  -16.0458    0.0000 O   0  0
   17.3916  -13.5625    0.0000 O   0  0
   15.9583  -12.7291    0.0000 C   0  0
   14.5166  -13.5583    0.0000 N   0  0
   14.5208  -12.7291    0.0000 C   0  0
   13.8000  -13.9750    0.0000 C   0  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
  4  7  1  0
  6  1  1  0
 12 13  2  0
  8 14  2  0
  1  2  1  0
  9 15  1  0
  2  3  1  0
 10 16  1  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
 16 18  1  0
M  END
> <Source_Id>
C10926

> <Synonyms>
Hexazinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexazinone

> <Canonical_Smiles>
CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C

> <MMDid>
7915

> <Molecular_Formula>
C12H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.158626

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    2.6667  -11.2208    0.0000 C   0  0
    1.9458  -10.8042    0.0000 C   0  0
    1.9506  -11.6380    0.0000 C   0  0
    4.1000  -12.0500    0.0000 N   0  0
    4.1000  -11.2208    0.0000 C   0  0
    4.8204  -10.8042    0.0000 N   0  0
    5.5365  -11.2208    0.0000 C   0  0
    5.5365  -12.0500    0.0000 N   0  0
    4.8204  -12.4625    0.0000 C   0  0
    3.3833  -10.8042    0.0000 N   0  0
    6.2458  -10.8042    0.0000 N   0  0
    6.9625  -11.2208    0.0000 C   0  0
    7.6792  -10.8042    0.0000 C   0  0
    4.8167  -13.2875    0.0000 S   0  0
    4.1000  -13.7000    0.0000 C   0  0
    6.9583  -12.0500    0.0000 C   0  0
    7.6792  -11.6375    0.0000 C   0  0
  8  9  2  0
  9  4  1  0
  1  3  1  0
  5 10  1  0
 10  1  1  0
  3  2  1  0
  7 11  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  4  5  2  0
  9 14  1  0
  5  6  1  0
 14 15  1  0
  6  7  2  0
 12 16  1  0
  7  8  1  0
 12 17  1  0
M  END
> <Source_Id>
C10927

> <Synonyms>
Irgarol 1051

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irgarol 1051

> <Canonical_Smiles>
CSc1nc(NC2CC2)nc(NC(C)(C)C)n1

> <MMDid>
7916

> <Molecular_Formula>
C11H19N5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.136116

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    6.3960   -3.9051    0.0000 C   0  0
    5.6767   -3.4816    0.0000 C   0  0
    7.1187   -3.4885    0.0000 Cl  0  0
    4.9568   -3.9051    0.0000 N   0  0
    5.6698   -2.6686    0.0000 O   0  0
    4.2341   -3.4850    0.0000 C   0  0
    3.5106   -3.9085    0.0000 C   0  0
    4.2341   -2.6519    0.0000 C   0  0
    2.7879   -3.4850    0.0000 C   0  0
    3.5450   -4.7105    0.0000 C   0  0
    3.5106   -2.2348    0.0000 C   0  0
    4.9499   -2.2348    0.0000 C   0  0
    2.7879   -2.6519    0.0000 C   0  0
    2.8570   -5.1488    0.0000 C   0  0
    4.9599   -4.7217    0.0000 C   0  0
    5.6718   -5.1273    0.0000 O   0  0
    5.6750   -5.9440    0.0000 C   0  0
    4.9492   -1.4223    0.0000 C   0  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  1  0
  1  2  1  0
  4 15  1  0
  1  3  1  0
 15 16  1  0
  2  4  1  0
 16 17  1  0
  2  5  2  0
 12 18  1  0
M  END
> <Source_Id>
C10928

> <Synonyms>
Alachlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alachlor

> <Canonical_Smiles>
CCc1cccc(CC)c1N(COC)C(=O)CCl

> <MMDid>
7917

> <Molecular_Formula>
C14H20ClNO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.11825671

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    5.5710   -3.4343    0.0000 C   0  0
    4.8517   -3.0108    0.0000 C   0  0
    4.1318   -3.4343    0.0000 N   0  0
    4.8448   -2.1978    0.0000 O   0  0
    3.4091   -3.0142    0.0000 C   0  0
    2.6856   -3.4377    0.0000 C   0  0
    3.4091   -2.1811    0.0000 C   0  0
    1.9629   -3.0142    0.0000 C   0  0
    2.7200   -4.2397    0.0000 C   0  0
    2.6856   -1.7640    0.0000 C   0  0
    4.1249   -1.7640    0.0000 C   0  0
    1.9629   -2.1811    0.0000 C   0  0
    4.1349   -4.2509    0.0000 C   0  0
    4.8468   -4.6565    0.0000 C   0  0
    4.8500   -5.4732    0.0000 O   0  0
    6.2890   -3.0279    0.0000 C   0  0
    6.9964   -3.4462    0.0000 C   0  0
    7.7143   -3.0398    0.0000 C   0  0
    7.7213   -2.2149    0.0000 C   0  0
    7.0104   -1.7963    0.0000 C   0  0
    6.2925   -2.2027    0.0000 C   0  0
    3.4224   -4.6668    0.0000 C   0  0
    5.5593   -4.2405    0.0000 O   0  0
    4.1372   -5.8885    0.0000 C   0  0
 10 12  1  0
  1  2  1  0
  3 13  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  2  4  2  0
  1 16  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 10  2  0
 13 22  1  0
  7 11  1  0
 14 23  2  0
  8 12  2  0
 15 24  1  0
M  END
> <Source_Id>
C10929

> <Synonyms>
Benalaxyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benalaxyl

> <Canonical_Smiles>
COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C

> <MMDid>
7918

> <Molecular_Formula>
C20H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.167794

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   17.0553  -12.7367    0.0000 C   0  0
   17.0553  -14.1256    0.0000 C   0  0
   18.2673  -14.8236    0.0000 N   0  0
   19.4650  -14.1256    0.0000 C   0  0
   19.4650  -12.7367    0.0000 N   0  0
   18.2673  -12.0456    0.0000 N   0  0
   15.8537  -14.8243    0.0000 O   0  0
   15.8537  -12.0451    0.0000 C   0  0
   18.2708  -16.2143    0.0000 N   0  0
   15.8519  -10.6404    0.0000 C   0  0
   14.6386   -9.9419    0.0000 C   0  0
   13.4270  -10.6435    0.0000 C   0  0
   13.4288  -12.0483    0.0000 C   0  0
   14.6422  -12.7467    0.0000 C   0  0
   20.6813  -14.8245    0.0000 C   0  0
  1  2  1  0
  2  7  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  8  1  0
  5  6  1  0
  6  1  2  0
  3  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  4 15  1  0
M  END
> <Source_Id>
C10930

> <Synonyms>
Metamitron
 Goltix

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metamitron

> <Canonical_Smiles>
CC1=NN=C(C(=O)N1N)c2ccccc2

> <MMDid>
7919

> <Molecular_Formula>
C10H10N4O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.085461

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    6.0585   -4.0676    0.0000 C   0  0
    5.3392   -3.6441    0.0000 C   0  0
    6.7812   -3.6510    0.0000 Cl  0  0
    4.6193   -4.0676    0.0000 N   0  0
    5.3323   -2.8311    0.0000 O   0  0
    3.8966   -3.6475    0.0000 C   0  0
    3.1731   -4.0710    0.0000 C   0  0
    3.8966   -2.8144    0.0000 C   0  0
    2.4504   -3.6475    0.0000 C   0  0
    3.2075   -4.8730    0.0000 C   0  0
    3.1731   -2.3973    0.0000 C   0  0
    4.6124   -2.3973    0.0000 C   0  0
    2.4504   -2.8144    0.0000 C   0  0
    2.5195   -5.3113    0.0000 C   0  0
    4.6224   -4.8842    0.0000 C   0  0
    5.3343   -5.2898    0.0000 O   0  0
    5.3375   -6.1065    0.0000 C   0  0
    4.6117   -1.5848    0.0000 C   0  0
    6.0536   -6.5162    0.0000 C   0  0
    6.0568   -7.3412    0.0000 C   0  0
    6.7729   -7.7509    0.0000 C   0  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  1  0
  1  2  1  0
  4 15  1  0
  1  3  1  0
 15 16  1  0
  2  4  1  0
 16 17  1  0
  2  5  2  0
 12 18  1  0
 17 19  1  0
  4  6  1  0
 19 20  1  0
  6  7  2  0
 20 21  1  0
M  END
> <Source_Id>
C10931

> <Synonyms>
Butachlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butachlor

> <Canonical_Smiles>
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC

> <MMDid>
7920

> <Molecular_Formula>
C17H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.16520671

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   18.1125  -14.2000    0.0000 C   0  0
   18.5292  -13.4833    0.0000 C   0  0
   18.9396  -14.2067    0.0000 C   0  0
   15.2625  -14.2083    0.0000 C   0  0
   15.2625  -15.0333    0.0000 C   0  0
   14.5463  -15.4458    0.0000 C   0  0
   13.8343  -15.0333    0.0000 C   0  0
   13.8343  -14.2083    0.0000 C   0  0
   14.5463  -13.7958    0.0000 C   0  0
   15.9750  -13.7958    0.0000 C   0  0
   16.6875  -14.2041    0.0000 N   0  0
   17.4000  -13.7916    0.0000 C   0  0
   13.1195  -15.4453    0.0000 Cl  0  0
   15.9732  -12.9708    0.0000 C   0  0
   17.3982  -12.9666    0.0000 O   0  0
   19.6508  -14.6248    0.0000 C   0  0
   18.1208  -12.7666    0.0000 Cl  0  0
   18.9458  -12.7666    0.0000 Cl  0  0
   17.7585  -14.9451    0.0000 C   0  0
   18.2268  -15.6243    0.0000 C   0  0
  4 10  1  0
  3  2  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
  1  2  1  0
  7 13  1  0
  4  5  2  0
 10 14  1  0
  5  6  1  0
 12 15  2  0
  6  7  2  0
  3 16  1  0
  7  8  1  0
  2 17  1  0
  8  9  2  0
  2 18  1  0
  9  4  1  0
  1 19  1  0
  1  3  1  0
 19 20  1  0
M  END
> <Source_Id>
C10932
DB02946

> <Synonyms>
Carpropamid
Carpropamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carpropamid

> <Canonical_Smiles>
CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c2ccc(Cl)cc2

> <MMDid>
7921

> <Molecular_Formula>
C15H18Cl3NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.04539713

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
    5.7792  -11.8375    0.0000 C   0  0
    5.7792  -12.6667    0.0000 N   0  0
    6.4995  -13.0792    0.0000 C   0  0
    7.2157  -12.6667    0.0000 C   0  0
    7.2157  -11.8375    0.0000 C   0  0
    6.4995  -11.4208    0.0000 N   0  0
    5.0625  -11.4208    0.0000 N   0  0
    4.3458  -11.8333    0.0000 C   0  0
    3.6292  -11.4167    0.0000 N   0  0
    2.9125  -11.8292    0.0000 S   0  0
    2.2000  -11.4125    0.0000 N   0  0
    1.4833  -11.8250    0.0000 C   0  0
    7.9250  -11.4208    0.0000 O   0  0
    8.6417  -11.8333    0.0000 C   0  0
    6.4958  -13.9042    0.0000 O   0  0
    7.2125  -14.3167    0.0000 C   0  0
    4.3417  -12.6625    0.0000 O   0  0
    2.2000  -10.5875    0.0000 S   0  0
    1.4833  -10.1792    0.0000 C   0  0
    2.1958   -9.7583    0.0000 O   0  0
    2.9125  -10.1708    0.0000 O   0  0
    2.3250  -12.4125    0.0000 O   0  0
    3.5000  -12.4125    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
 13 14  1  0
  1  7  1  0
  3 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
  8 17  2  0
  2  3  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  3  4  2  0
 18 20  2  0
  9 10  1  0
 18 21  2  0
  4  5  1  0
 10 22  2  0
 10 11  1  0
 10 23  2  0
M  END
> <Source_Id>
C10933

> <Synonyms>
Amidosulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amidosulfuron

> <Canonical_Smiles>
COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(=O)(=O)C)n1

> <MMDid>
7922

> <Molecular_Formula>
C9H15N5O7S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.041292

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   15.5472  -14.9431    0.0000 C   0  0
   15.5427  -15.7707    0.0000 C   0  0
   16.2623  -16.1920    0.0000 C   0  0
   16.9820  -15.7773    0.0000 C   0  0
   16.9828  -14.9476    0.0000 C   0  0
   16.2675  -14.5347    0.0000 C   0  0
   16.2729  -13.7070    0.0000 C   0  0
   16.9921  -13.2911    0.0000 N   0  0
   15.5558  -13.2848    0.0000 O   0  0
   17.7052  -14.5418    0.0000 Cl  0  0
   14.8297  -14.5297    0.0000 Cl  0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  5 10  1  0
  4  5  1  0
  1 11  1  0
M  END
> <Source_Id>
C10934

> <Synonyms>
2,6-Dichlorobenzamide
 DCB

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorobenzamide

> <Canonical_Smiles>
NC(=O)c1c(Cl)cccc1Cl

> <MMDid>
7923

> <Molecular_Formula>
C7H5Cl2NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.97481942

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   22.9607  -16.2923    0.0000 N   0  0
   22.9538  -17.6944    0.0000 C   0  0
   24.1653  -18.4051    0.0000 C   0  0
   24.1796  -15.6009    0.0000 C   0  0
   18.1205  -16.2923    0.0000 C   0  0
   18.1205  -17.6944    0.0000 C   0  0
   19.3315  -18.3990    0.0000 C   0  0
   20.5426  -17.6944    0.0000 C   0  0
   20.5426  -16.2923    0.0000 C   0  0
   19.3315  -15.5948    0.0000 C   0  0
   21.7490  -15.5948    0.0000 C   0  0
   21.7477  -14.1929    0.0000 O   0  0
   19.3334  -19.8010    0.0000 C   0  0
   25.3823  -16.3075    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2  3  1  0
  9 11  1  0
 11  1  1  0
  4  1  1  0
 11 12  2  0
  7 13  1  0
  1  2  1  0
  4 14  1  0
M  END
> <Source_Id>
C10935
D02379

> <Synonyms>
N,N-Diethyl-m-toluamide
 Diethyltoluamide
 DEET
Diethyltoluamide (USP/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N,N-Diethyl-m-toluamide

> <Canonical_Smiles>
CCN(CC)C(=O)c1cccc(C)c1

> <MMDid>
7924

> <Molecular_Formula>
C12H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.131014

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    5.0000   -8.2584    0.0000 C   0  0
    5.0041   -7.4292    0.0000 C   0  0
    4.2876   -7.0089    0.0000 C   0  0
    3.5669   -7.4220    0.0000 C   0  0
    3.5627   -8.2512    0.0000 C   0  0
    4.2792   -8.6673    0.0000 C   0  0
    8.5791   -9.4917    0.0000 C   0  0
    8.5791   -8.6625    0.0000 C   0  0
    7.8588   -8.2500    0.0000 C   0  0
    7.1426   -8.6625    0.0000 C   0  0
    7.1426   -9.4917    0.0000 C   0  0
    7.8588   -9.9084    0.0000 C   0  0
    6.4333   -8.2542    0.0000 C   0  0
    5.7166   -8.6667    0.0000 N   0  0
    4.2751   -9.4964    0.0000 C   0  0
    5.7248   -7.0161    0.0000 C   0  0
    6.4323   -7.4250    0.0000 O   0  0
    9.2958   -9.9084    0.0000 N   0  0
   10.0125   -9.4959    0.0000 C   0  0
   10.7291   -9.9125    0.0000 C   0  0
   11.4458   -9.5000    0.0000 N   0  0
   12.1583   -9.9167    0.0000 C   0  0
   12.8750   -9.5042    0.0000 C   0  0
   10.0143   -8.6667    0.0000 O   0  0
   11.4476   -8.6709    0.0000 C   0  0
   12.1630   -8.2599    0.0000 C   0  0
 10 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  6 15  1  0
  2  3  1  0
  2 16  1  0
  3  4  2  0
 13 17  2  0
  4  5  1  0
  7 18  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  2  0
 19 24  2  0
 12  7  1  0
 21 25  1  0
  6  1  1  0
 25 26  1  0
M  END
> <Source_Id>
C10936

> <Synonyms>
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide
 DEGA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide

> <Canonical_Smiles>
CCN(CC)CC(=O)Nc1ccc(cc1)C(=O)Nc2c(C)cccc2C

> <MMDid>
7925

> <Molecular_Formula>
C21H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.210327

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    0.7750  -12.2834    0.0000 C   0  0
    0.7750  -13.1125    0.0000 C   0  0
    1.4954  -13.5292    0.0000 C   0  0
    1.4954  -11.8709    0.0000 C   0  0
    2.2116  -12.2834    0.0000 C   0  0
    2.2080  -13.1125    0.0000 C   0  0
    2.9249  -13.5322    0.0000 C   0  0
    2.9320  -11.8739    0.0000 C   0  0
    3.6488  -12.2895    0.0000 O   0  0
    3.6414  -13.1165    0.0000 S   0  0
    4.3544  -13.5385    0.0000 N   0  0
    4.3693  -11.8845    0.0000 C   0  0
    5.0824  -12.3024    0.0000 O   0  0
    5.0705  -13.1291    0.0000 C   0  0
    5.7811  -13.5549    0.0000 N   0  0
    6.5113  -12.3229    0.0000 N   0  0
    6.4956  -13.1454    0.0000 C   0  0
    7.2007  -13.5723    0.0000 N   0  0
    7.9214  -13.1725    0.0000 C   0  0
    7.9370  -12.3500    0.0000 C   0  0
    7.2320  -11.9273    0.0000 C   0  0
    2.9250  -11.0417    0.0000 O   0  0
    8.6375  -13.5875    0.0000 O   0  0
    9.3542  -13.1709    0.0000 C   0  0
    7.2375  -11.1000    0.0000 O   0  0
    7.9584  -10.6959    0.0000 C   0  0
    2.9167  -12.7000    0.0000 O   0  0
    4.3542  -12.6959    0.0000 O   0  0
  5  6  1  0
 13 14  2  0
 14 15  1  0
 15 17  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
  8 22  2  0
  1  2  2  0
 19 23  1  0
 10 11  1  0
 23 24  1  0
 11 14  1  0
 21 25  1  0
 12  9  1  0
 25 26  1  0
  2  3  1  0
 10 27  2  0
  3  6  2  0
 10 28  2  0
M  END
> <Source_Id>
C10937

> <Synonyms>
Bensulfuron methyl
 Methyl bensulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bensulfuron methyl

> <Canonical_Smiles>
COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2

> <MMDid>
7926

> <Molecular_Formula>
C16H18N4O7S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.089622

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    2.5542  -12.3709    0.0000 C   0  0
    2.5542  -13.2000    0.0000 C   0  0
    3.2745  -13.6167    0.0000 C   0  0
    3.9865  -13.2000    0.0000 C   0  0
    3.9865  -12.3709    0.0000 C   0  0
    3.2745  -11.9584    0.0000 C   0  0
    4.7000  -11.9584    0.0000 C   0  0
    5.4167  -12.3667    0.0000 C   0  0
    6.1333  -11.9542    0.0000 N   0  0
    6.8500  -12.3625    0.0000 C   0  0
    7.5667  -11.9500    0.0000 C   0  0
    6.1315  -11.1250    0.0000 C   0  0
    6.8493  -10.7068    0.0000 C   0  0
    5.4185  -13.1959    0.0000 O   0  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
 12 13  1  0
  8 14  2  0
M  END
> <Source_Id>
C10938

> <Synonyms>
N,N-Diethylphenylacetamide
 DEPA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-Diethylphenylacetamide

> <Canonical_Smiles>
CCN(CC)C(=O)Cc1ccccc1

> <MMDid>
7927

> <Molecular_Formula>
C12H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.131014

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    3.2708  -10.6542    0.0000 C   0  0
    3.2708  -11.4833    0.0000 C   0  0
    3.9912  -11.9000    0.0000 C   0  0
    4.7074  -11.4833    0.0000 C   0  0
    4.7074  -10.6542    0.0000 C   0  0
    3.9912  -10.2417    0.0000 C   0  0
    5.4221  -11.8995    0.0000 C   0  0
    5.4213  -12.7246    0.0000 C   0  0
    6.1403  -13.1366    0.0000 C   0  0
    6.8586  -12.7236    0.0000 C   0  0
    6.8580  -11.8944    0.0000 C   0  0
    6.1390  -11.4783    0.0000 C   0  0
    6.1363  -10.6491    0.0000 C   0  0
    6.8536  -10.2343    0.0000 N   0  0
    5.4163  -10.2390    0.0000 O   0  0
    7.5736  -10.6444    0.0000 C   0  0
    6.8509   -9.4051    0.0000 C   0  0
    8.2909  -10.2296    0.0000 C   0  0
    6.1409  -13.9658    0.0000 C   0  0
    2.5524  -10.2413    0.0000 O   0  0
    1.8336  -10.6534    0.0000 C   0  0
    2.5524  -11.9004    0.0000 O   0  0
    1.8336  -11.4841    0.0000 C   0  0
    6.1333  -14.7917    0.0000 F   0  0
    6.8542  -14.3792    0.0000 F   0  0
    5.4167  -14.3750    0.0000 F   0  0
  6  1  2  0
 12 13  1  0
 13 14  1  0
  4  7  1  0
 13 15  2  0
  1  2  1  0
 14 16  1  0
  2  3  2  0
 14 17  1  0
  3  4  1  0
 16 18  1  0
  4  5  2  0
  9 19  1  0
  5  6  1  0
  1 20  1  0
  7  8  2  0
 20 21  1  0
  8  9  1  0
  2 22  1  0
  9 10  2  0
 22 23  1  0
 10 11  1  0
 19 24  1  0
 11 12  2  0
 19 25  1  0
 12  7  1  0
 19 26  1  0
M  END
> <Source_Id>
C10939

> <Synonyms>
N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4- dimethoxyphenyl)benzamide
 EMTDB

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4- dimethoxyphenyl)benzamide

> <Canonical_Smiles>
CCN(C)C(=O)c1ccc(cc1c2ccc(OC)c(OC)c2)C(F)(F)F

> <MMDid>
7928

> <Molecular_Formula>
C19H20F3NO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.1395286

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    6.2671  -14.5906    0.0000 C   0  0
    6.2602  -15.4191    0.0000 C   0  0
    6.9758  -15.8377    0.0000 C   0  0
    7.6982  -15.4278    0.0000 C   0  0
    7.7014  -14.5974    0.0000 C   0  0
    6.9858  -14.1788    0.0000 C   0  0
    6.9754  -11.6939    0.0000 C   0  0
    7.7671  -11.9063    0.0000 C   0  0
    8.2195  -11.2174    0.0000 C   0  0
    7.7001  -10.5782    0.0000 C   0  0
    6.9312  -10.8696    0.0000 N   0  0
    4.1059  -15.8228    0.0000 C   0  0
    4.8289  -15.4138    0.0000 C   0  0
    4.8324  -14.5817    0.0000 C   0  0
    4.1185  -14.1642    0.0000 C   0  0
    3.3990  -14.5752    0.0000 C   0  0
    3.3899  -15.4017    0.0000 C   0  0
    5.5529  -14.1754    0.0000 C   0  0
    5.5465  -13.3471    0.0000 C   0  0
    6.2621  -12.9327    0.0000 N   0  0
    6.2596  -12.1037    0.0000 C   0  0
    4.8266  -12.9357    0.0000 O   0  0
    6.2359  -10.4179    0.0000 C   0  0
    6.2398   -9.5905    0.0000 C   0  0
    5.5422  -15.0045    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4  5  2  0
 14 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
 21  7  1  0
 10 11  1  0
 19 22  2  0
 11  7  1  0
 11 23  1  0
  5  6  1  0
 23 24  1  0
 18  1  1  0
  6  1  2  0
 18 25  1  0
M  END
> <Source_Id>
C10940

> <Synonyms>
Epicainide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epicainide

> <Canonical_Smiles>
CCN1CCCC1CNC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
7929

> <Molecular_Formula>
C21H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.199428

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    6.8844  -12.1803    0.0000 O   0  0
    6.1932  -12.6329    0.0000 C   0  0
    6.4087  -13.4336    0.0000 C   0  0
    7.2374  -13.4721    0.0000 C   0  0
    7.5303  -12.6951    0.0000 C   0  0
    3.9876  -12.2763    0.0000 C   0  0
    3.9986  -11.4409    0.0000 C   0  0
    3.2780  -11.0094    0.0000 C   0  0
    2.5482  -11.4170    0.0000 C   0  0
    2.5337  -12.2502    0.0000 C   0  0
    3.2501  -12.6815    0.0000 C   0  0
    4.7004  -12.7078    0.0000 N   0  0
    5.4284  -12.3038    0.0000 C   0  0
    3.2357  -13.5205    0.0000 C   0  0
    4.6835  -13.5445    0.0000 C   0  0
    3.9513  -13.9520    0.0000 C   0  0
    5.4025  -13.9760    0.0000 C   0  0
    4.7300  -11.0353    0.0000 C   0  0
    5.3892  -14.8149    0.0000 O   0  0
    6.0215  -13.6331    0.0000 O   0  0
    4.6599  -15.2202    0.0000 C   0  0
    5.4420  -11.4706    0.0000 O   0  0
  5  1  1  0
  2  3  2  0
  1  2  1  0
 11  6  1  0
  6 12  1  0
 12 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
  6  7  2  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 17 19  1  0
  9 10  1  0
 17 20  2  0
 10 11  2  0
  3  4  1  0
 19 21  1  0
  4  5  2  0
 13 22  2  0
 13  2  1  0
M  END
> <Source_Id>
C10941

> <Synonyms>
Furalaxyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furalaxyl

> <Canonical_Smiles>
COC(=O)C(C)N(C(=O)c1occc1)c2c(C)cccc2C

> <MMDid>
7930

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    6.8500  -13.0083    0.0000 C   0  0
    6.8458  -13.8375    0.0000 C   0  0
    7.5624  -14.2578    0.0000 C   0  0
    8.2831  -13.8447    0.0000 C   0  0
    8.2873  -13.0155    0.0000 C   0  0
    7.5707  -12.5994    0.0000 C   0  0
    5.4167  -11.3500    0.0000 C   0  0
    6.1333  -11.7667    0.0000 C   0  0
    6.8510  -11.3517    0.0000 C   0  0
    6.8520  -10.5242    0.0000 C   0  0
    6.1353  -10.1117    0.0000 C   0  0
    5.4177  -10.5225    0.0000 C   0  0
    1.8375  -11.7667    0.0000 C   0  0
    1.8375  -12.5958    0.0000 N   0  0
    2.5579  -13.0083    0.0000 C   0  0
    3.2740  -12.5958    0.0000 C   0  0
    3.2740  -11.7667    0.0000 C   0  0
    2.5579  -11.3500    0.0000 C   0  0
    3.9875  -11.3500    0.0000 C   0  0
    4.7042  -11.7667    0.0000 N   0  0
    3.9867  -10.5208    0.0000 O   0  0
    6.1323  -12.5958    0.0000 C   0  0
    7.5711  -10.1126    0.0000 Cl  0  0
    5.4132  -13.0075    0.0000 O   0  0
 12  7  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  6  2  0
 17 19  1  0
  7  8  2  0
 19 20  1  0
 20  7  1  0
  8  9  1  0
 19 21  2  0
  9 10  2  0
  8 22  1  0
 10 11  1  0
 10 23  1  0
 11 12  2  0
 22 24  1  0
 22  1  1  0
M  END
> <Source_Id>
C10942

> <Synonyms>
Inabenfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Inabenfide

> <Canonical_Smiles>
OC(c1ccccc1)c2cc(Cl)ccc2NC(=O)c3ccncc3

> <MMDid>
7931

> <Molecular_Formula>
C19H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.08220571

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    1.4260  -10.7958    0.0000 C   0  0
    1.4260  -11.6250    0.0000 C   0  0
    2.1463  -12.0417    0.0000 C   0  0
    2.8625  -11.6250    0.0000 C   0  0
    2.8625  -10.7958    0.0000 C   0  0
    2.1463  -10.3833    0.0000 C   0  0
    3.5760  -10.3833    0.0000 C   0  0
    4.2885  -10.7958    0.0000 O   0  0
    3.5718   -9.5542    0.0000 O   0  0
    5.0010  -10.3833    0.0000 C   0  0
    5.7135  -10.7958    0.0000 C   0  0
    6.4333  -12.0417    0.0000 C   0  0
    6.4292  -12.8667    0.0000 N   0  0
    7.1416  -13.2828    0.0000 C   0  0
    7.8581  -12.8739    0.0000 C   0  0
    7.8623  -12.0489    0.0000 C   0  0
    7.1499  -11.6328    0.0000 N   0  0
    8.5708  -11.6292    0.0000 Cl  0  0
    7.1333  -14.1042    0.0000 O   0  0
    7.8458  -14.5167    0.0000 C   0  0
    4.2958  -11.6292    0.0000 N   0  0
    5.0083  -12.0417    0.0000 C   0  0
    5.7208  -11.6292    0.0000 N   0  0
    5.0042  -12.8667    0.0000 O   0  0
    3.5792  -12.0375    0.0000 S   0  0
    2.9917  -12.6208    0.0000 O   0  0
    4.1625  -12.6208    0.0000 O   0  0
  4  5  1  0
  7  9  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  5  6  2  0
 16 18  1  0
  6  1  1  0
 14 19  1  0
 19 20  1  0
  8 10  1  0
  5  7  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 23 12  1  0
  1  2  2  0
 22 24  2  0
  7  8  1  0
 21 25  1  0
 25  4  1  0
  2  3  1  0
 25 26  2  0
  3  4  2  0
 25 27  2  0
M  END
> <Source_Id>
C10943

> <Synonyms>
Chlorimuron ethyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorimuron ethyl

> <Canonical_Smiles>
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2

> <MMDid>
7932

> <Molecular_Formula>
C15H15ClN4O6S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.04008471

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    0.5125  -12.1708    0.0000 C   0  0
    0.5125  -13.0000    0.0000 C   0  0
    1.2329  -13.4167    0.0000 C   0  0
    1.9490  -13.0000    0.0000 C   0  0
    1.9490  -12.1708    0.0000 C   0  0
    1.2329  -11.7583    0.0000 C   0  0
    2.6625  -11.7625    0.0000 C   0  0
    3.3792  -12.1750    0.0000 C   0  0
    4.0958  -11.7667    0.0000 C   0  0
    4.8125  -12.1792    0.0000 C   0  0
    5.5292  -11.7708    0.0000 C   0  0
    6.2417  -12.1833    0.0000 C   0  0
    6.9583  -11.7750    0.0000 N   0  0
    7.6750  -12.1875    0.0000 C   0  0
    8.3917  -11.7792    0.0000 C   0  0
    9.1083  -12.1917    0.0000 C   0  0
    6.2399  -13.0125    0.0000 O   0  0
    8.3935  -10.9500    0.0000 C   0  0
  8  9  2  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 12 17  2  0
  2  3  1  0
 15 18  1  0
M  END
> <Source_Id>
C10944

> <Synonyms>
Isobutylphendienamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isobutylphendienamide

> <Canonical_Smiles>
CC(C)CNC(=O)\C=C\C=C\Cc1ccccc1

> <MMDid>
7933

> <Molecular_Formula>
C16H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.162314

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   17.9900  -19.2500    0.0000 C   0  0
   17.9900  -20.6500    0.0000 C   0  0
   19.2024  -21.3500    0.0000 C   0  0
   20.4149  -20.6500    0.0000 C   0  0
   20.4149  -19.2500    0.0000 C   0  0
   19.2024  -18.5500    0.0000 C   0  0
   21.6460  -21.3610    0.0000 O   0  0
   21.6460  -18.5390    0.0000 O   0  0
   16.7776  -18.5500    0.0000 C   0  0
   15.5821  -19.2404    0.0000 C   0  0
   14.3947  -18.5549    0.0000 C   0  0
   14.3947  -17.1549    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
M  END
> <Source_Id>
C10945

> <Synonyms>
Caffeic aldehyde
 3,4-Dihydroxycinnamaldehyde
 Caffeyl aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caffeic aldehyde

> <Canonical_Smiles>
Oc1ccc(\C=C\C=O)cc1O

> <MMDid>
7934

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    5.8865  -13.0650    0.0000 N   0  0
    6.6032  -13.4816    0.0000 C   0  0
    7.3208  -13.0667    0.0000 N   0  0
    7.3218  -12.2392    0.0000 C   0  0
    6.6052  -11.8267    0.0000 N   0  0
    5.8875  -12.2375    0.0000 C   0  0
    8.0365  -11.8191    0.0000 O   0  0
    6.5990  -14.3108    0.0000 C   0  0
    0.8750  -11.8292    0.0000 C   0  0
    0.8750  -11.0000    0.0000 C   0  0
    1.5954  -10.5833    0.0000 C   0  0
    2.3115  -11.0000    0.0000 C   0  0
    2.3115  -11.8292    0.0000 C   0  0
    1.5954  -12.2417    0.0000 C   0  0
    3.0250  -12.2375    0.0000 S   0  0
    3.7375  -11.8250    0.0000 N   0  0
    4.4542  -12.2333    0.0000 C   0  0
    5.1708  -11.8208    0.0000 N   0  0
    3.0292  -10.5917    0.0000 C   0  0
    3.7375  -11.0125    0.0000 O   0  0
    3.0250   -9.7625    0.0000 O   0  0
    2.4333  -12.8292    0.0000 O   0  0
    3.4333  -12.9583    0.0000 O   0  0
    4.4500  -13.0625    0.0000 O   0  0
    4.4542  -10.5958    0.0000 C   0  0
    8.7458  -12.2375    0.0000 C   0  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
 13 15  1  0
  1  2  1  0
 15 16  1  0
  2  8  1  0
 16 17  1  0
  2  3  2  0
 17 18  1  0
  3  4  1  0
 12 19  1  0
  4  5  2  0
 19 20  1  0
  5  6  1  0
 19 21  2  0
  6  1  2  0
 15 22  2  0
 15 23  2  0
  9 10  2  0
 17 24  2  0
 18  6  1  0
 10 11  1  0
 20 25  1  0
 11 12  2  0
  7 26  1  0
M  END
> <Source_Id>
C10946

> <Synonyms>
Metsulfuron methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metsulfuron methyl

> <Canonical_Smiles>
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2

> <MMDid>
7935

> <Molecular_Formula>
C14H15N5O6S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.074306

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    6.5377   -5.0801    0.0000 C   0  0
    5.8184   -4.6566    0.0000 C   0  0
    5.0985   -5.0801    0.0000 N   0  0
    5.8115   -3.8436    0.0000 O   0  0
    4.3758   -4.6600    0.0000 C   0  0
    3.6523   -5.0835    0.0000 C   0  0
    4.3758   -3.8269    0.0000 C   0  0
    2.9296   -4.6600    0.0000 C   0  0
    3.6867   -5.8855    0.0000 C   0  0
    3.6523   -3.4098    0.0000 C   0  0
    5.0916   -3.4098    0.0000 C   0  0
    2.9296   -3.8269    0.0000 C   0  0
    5.1016   -5.8967    0.0000 C   0  0
    5.8135   -6.3023    0.0000 C   0  0
    5.8167   -7.1190    0.0000 O   0  0
    7.2557   -4.6737    0.0000 O   0  0
    4.3891   -6.3126    0.0000 C   0  0
    6.5260   -5.8863    0.0000 O   0  0
    5.1039   -7.5343    0.0000 C   0  0
    7.9666   -5.0923    0.0000 C   0  0
 10 12  1  0
  1  2  1  0
  3 13  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  2  4  2  0
  1 16  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
 13 17  1  0
  7 11  1  0
 14 18  2  0
  8 12  2  0
 15 19  1  0
 16 20  1  0
M  END
> <Source_Id>
C10947

> <Synonyms>
Metalaxyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metalaxyl

> <Canonical_Smiles>
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C

> <MMDid>
7936

> <Molecular_Formula>
C15H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.147059

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.7157  -13.1665    0.0000 N   0  0
    6.4291  -12.7564    0.0000 N   0  0
    7.0383  -13.3084    0.0000 C   0  0
    6.7055  -14.0570    0.0000 C   0  0
    5.8865  -13.9719    0.0000 C   0  0
    2.8500  -11.5084    0.0000 C   0  0
    2.8500  -10.6792    0.0000 C   0  0
    3.5704  -10.2667    0.0000 C   0  0
    4.2865  -10.6792    0.0000 C   0  0
    4.2865  -11.5084    0.0000 C   0  0
    3.5704  -11.9250    0.0000 C   0  0
    5.0000  -11.9250    0.0000 N   0  0
    5.7167  -11.5084    0.0000 C   0  0
    6.4333  -11.9250    0.0000 C   0  0
    7.1500  -11.5084    0.0000 Cl  0  0
    4.9992  -12.7542    0.0000 C   0  0
    5.7167  -10.6792    0.0000 O   0  0
    5.0055  -10.2672    0.0000 C   0  0
    3.5714  -12.7542    0.0000 C   0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  2  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  2  0
 12 16  1  0
 16  1  1  0
  5  1  1  0
 13 17  2  0
  6  7  2  0
  9 18  1  0
  7  8  1  0
 11 19  1  0
M  END
> <Source_Id>
C10948

> <Synonyms>
Metazachlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metazachlor

> <Canonical_Smiles>
Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl

> <MMDid>
7937

> <Molecular_Formula>
C14H16ClN3O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.09818971

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    5.8875  -12.2500    0.0000 C   0  0
    5.8833  -13.0792    0.0000 N   0  0
    6.5999  -13.4994    0.0000 C   0  0
    7.3206  -13.0864    0.0000 C   0  0
    7.3248  -12.2572    0.0000 C   0  0
    6.6082  -11.8411    0.0000 N   0  0
    0.8750  -11.0042    0.0000 C   0  0
    0.8750  -11.8333    0.0000 C   0  0
    1.5954  -12.2458    0.0000 N   0  0
    1.5954  -10.5875    0.0000 C   0  0
    2.3115  -11.0042    0.0000 C   0  0
    2.3080  -11.8333    0.0000 C   0  0
    3.0249  -12.2489    0.0000 S   0  0
    3.7411  -11.8394    0.0000 N   0  0
    3.7446  -11.0103    0.0000 O   0  0
    3.0319  -10.5906    0.0000 C   0  0
    3.0292   -9.7625    0.0000 N   0  0
    2.3125   -9.3542    0.0000 C   0  0
    3.7417   -9.3458    0.0000 C   0  0
    2.4292  -12.8333    0.0000 O   0  0
    3.6042  -12.8333    0.0000 O   0  0
    4.4542  -12.2500    0.0000 C   0  0
    5.1708  -11.8375    0.0000 N   0  0
    8.0375  -11.8417    0.0000 O   0  0
    8.7500  -12.2542    0.0000 C   0  0
    6.5958  -14.3208    0.0000 O   0  0
    7.3125  -14.7292    0.0000 C   0  0
    4.4500  -13.0792    0.0000 O   0  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 11  1  0
  3  4  2  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  9 12  2  0
 13 20  2  0
 11 10  2  0
 13 21  2  0
 10  7  1  0
 14 22  1  0
  4  5  1  0
 22 23  1  0
 23  1  1  0
  5  6  2  0
  5 24  1  0
  6  1  1  0
 24 25  1  0
  3 26  1  0
  1  2  2  0
 26 27  1  0
  2  3  1  0
 22 28  2  0
M  END
> <Source_Id>
C10949

> <Synonyms>
Nicosulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nicosulfuron

> <Canonical_Smiles>
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1

> <MMDid>
7938

> <Molecular_Formula>
C15H18N6O6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.100855

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   11.2958   -8.6541    0.0000 C   0  0
   11.2917   -9.4791    0.0000 N   0  0
   12.0041   -9.9036    0.0000 C   0  0
   12.7248   -9.4863    0.0000 N   0  0
   12.7289   -8.6613    0.0000 C   0  0
   12.0124   -8.2452    0.0000 N   0  0
    6.2750   -7.4041    0.0000 C   0  0
    6.2750   -8.2375    0.0000 C   0  0
    6.9954   -8.6500    0.0000 C   0  0
    6.9954   -6.9875    0.0000 C   0  0
    7.7157   -7.4041    0.0000 C   0  0
    7.7080   -8.2375    0.0000 C   0  0
    8.4290   -8.6530    0.0000 S   0  0
    9.1494   -8.2436    0.0000 N   0  0
    9.1530   -7.4102    0.0000 C   0  0
    8.4361   -6.9905    0.0000 C   0  0
    7.8333   -9.2333    0.0000 O   0  0
    9.0042   -9.2333    0.0000 O   0  0
    9.8583   -8.6541    0.0000 C   0  0
   10.5792   -8.2416    0.0000 N   0  0
   13.4458   -8.2416    0.0000 O   0  0
    9.8542   -9.4791    0.0000 O   0  0
    9.8625   -6.9875    0.0000 C   0  0
   10.5833   -7.4041    0.0000 F   0  0
    9.8583   -6.1541    0.0000 F   0  0
   10.5833   -6.5666    0.0000 F   0  0
   14.1628   -8.6498    0.0000 C   0  0
   11.9989  -10.7286    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 11  1  0
  3  4  2  0
 13 17  2  0
  7  8  2  0
 13 18  2  0
  8  9  1  0
 14 19  1  0
  9 12  2  0
 19 20  1  0
 20  1  1  0
 11 10  2  0
  5 21  1  0
 10  7  1  0
  4  5  1  0
  5  6  2  0
 19 22  2  0
  6  1  1  0
 15 23  1  0
 23 24  1  0
  1  2  2  0
 23 25  1  0
  2  3  1  0
 23 26  1  0
 21 27  1  0
 11 12  1  0
  3 28  1  0
M  END
> <Source_Id>
C10950

> <Synonyms>
Prosulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prosulfuron

> <Canonical_Smiles>
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1

> <MMDid>
7939

> <Molecular_Formula>
C15H16F3N5O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.0875106

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    7.5684  -12.5030    0.0000 C   0  0
    7.5642  -11.6739    0.0000 C   0  0
    8.2808  -11.2536    0.0000 C   0  0
    9.0015  -11.6667    0.0000 C   0  0
    9.0057  -12.4958    0.0000 C   0  0
    8.2891  -12.9119    0.0000 C   0  0
    6.8517  -12.9155    0.0000 O   0  0
    9.7181  -11.2464    0.0000 C   0  0
    9.7101  -10.4197    0.0000 F   0  0
   10.4397  -11.6578    0.0000 F   0  0
   10.4309  -10.8364    0.0000 F   0  0
    1.8343  -11.6747    0.0000 C   0  0
    1.1209  -11.2646    0.0000 C   0  0
    0.5062  -11.8206    0.0000 C   0  0
    0.8424  -12.5716    0.0000 N   0  0
    1.6648  -12.4841    0.0000 S   0  0
    4.7000  -11.6750    0.0000 C   0  0
    4.7000  -12.5042    0.0000 C   0  0
    5.4204  -12.9208    0.0000 C   0  0
    6.1365  -12.5042    0.0000 C   0  0
    6.1365  -11.6750    0.0000 C   0  0
    5.4204  -11.2625    0.0000 C   0  0
    3.9833  -11.2625    0.0000 C   0  0
    3.2667  -11.6750    0.0000 C   0  0
    2.5500  -11.2625    0.0000 N   0  0
   -0.3052  -11.6465    0.0000 C   0  0
    1.0290  -10.4402    0.0000 Cl  0  0
    2.5499  -10.4333    0.0000 C   0  0
    3.2667  -12.5042    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1  2  2  0
  7  1  1  0
  2  3  1  0
  4  8  1  0
  3  4  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 14 26  1  0
 13 27  1  0
 12 13  2  0
 25 28  1  0
 13 14  1  0
 24 29  2  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 20  7  1  0
M  END
> <Source_Id>
C10951

> <Synonyms>
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p- [(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide
 ITOPA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(4-Chloro-3-methyl-5-isothiazolyl)-N-methyl-2-[p- [(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]phenyl]acetamide

> <Canonical_Smiles>
CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c3snc(C)c3Cl

> <MMDid>
7940

> <Molecular_Formula>
C20H16ClF3N2O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.05731131

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    5.8833  -11.9250    0.0000 C   0  0
    5.8792  -12.7542    0.0000 N   0  0
    6.5957  -13.1703    0.0000 C   0  0
    7.3123  -12.7614    0.0000 C   0  0
    7.3164  -11.9322    0.0000 C   0  0
    6.6041  -11.5119    0.0000 N   0  0
    0.8833  -10.6792    0.0000 C   0  0
    0.8833  -11.5042    0.0000 C   0  0
    1.5995  -11.9208    0.0000 N   0  0
    1.5995  -10.2667    0.0000 C   0  0
    2.3157  -10.6792    0.0000 C   0  0
    2.3122  -11.5042    0.0000 C   0  0
    3.0290  -11.9239    0.0000 S   0  0
    3.7411  -11.5103    0.0000 N   0  0
    3.0361  -10.2697    0.0000 S   0  0
    2.4333  -12.5042    0.0000 O   0  0
    3.6042  -12.5042    0.0000 O   0  0
    4.4542  -11.9250    0.0000 C   0  0
    5.1667  -11.5083    0.0000 N   0  0
    8.0292  -11.5125    0.0000 O   0  0
    8.7375  -11.9292    0.0000 C   0  0
    6.5917  -13.9875    0.0000 O   0  0
    7.3042  -14.4000    0.0000 C   0  0
    4.4500  -12.7542    0.0000 O   0  0
    2.3125   -9.8500    0.0000 O   0  0
    3.7417  -10.6792    0.0000 C   0  0
    4.4583  -10.2667    0.0000 C   0  0
    3.6125   -9.6750    0.0000 O   0  0
 12 13  1  0
 13 14  1  0
 15 11  1  0
  2  3  1  0
 13 16  2  0
  3  4  2  0
 13 17  2  0
  7  8  2  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
 19  1  1  0
  9 12  2  0
  5 20  1  0
 11 10  2  0
 20 21  1  0
 10  7  1  0
  3 22  1  0
  4  5  1  0
 22 23  1  0
  5  6  2  0
 18 24  2  0
  6  1  1  0
 15 25  2  0
 15 26  1  0
  1  2  2  0
 26 27  1  0
 11 12  1  0
 15 28  2  0
M  END
> <Source_Id>
C10952

> <Synonyms>
Rimsulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rimsulfuron

> <Canonical_Smiles>
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2

> <MMDid>
7941

> <Molecular_Formula>
C14H17N5O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.056942

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    4.0270  -12.1227    0.0000 C   0  0
    3.3079  -11.7098    0.0000 C   0  0
    3.3032  -10.8813    0.0000 C   0  0
    4.0211  -10.4677    0.0000 C   0  0
    4.7402  -10.8806    0.0000 C   0  0
    4.7413  -11.7070    0.0000 C   0  0
    4.0279  -12.9497    0.0000 C   0  0
    3.3133  -13.3658    0.0000 C   0  0
    5.4555  -10.4622    0.0000 C   0  0
    5.4609  -12.1190    0.0000 N   0  0
    6.1796  -11.7023    0.0000 C   0  0
    5.4675  -12.9461    0.0000 C   0  0
    6.1750  -10.8717    0.0000 O   0  0
    6.8992  -12.1143    0.0000 C   0  0
    7.6142  -11.6956    0.0000 Cl  0  0
    4.7489  -13.3627    0.0000 C   0  0
    6.1871  -13.3580    0.0000 C   0  0
    6.1881  -14.1866    0.0000 O   0  0
    5.4730  -14.6054    0.0000 C   0  0
  3  4  2  0
  6 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 11 13  2  0
 11 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  2  0
 12 16  1  0
  7  8  1  0
 12 17  1  0
  2  3  1  0
 17 18  1  0
  5  9  1  0
 18 19  1  0
M  END
> <Source_Id>
C10953

> <Synonyms>
Metolachlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metolachlor

> <Canonical_Smiles>
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl

> <MMDid>
7942

> <Molecular_Formula>
C15H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.13390671

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    7.2146  -12.2948    0.0000 C   0  0
    7.9271  -12.7115    0.0000 C   0  0
    8.6448  -12.2965    0.0000 C   0  0
    8.6458  -11.4690    0.0000 C   0  0
    7.9291  -11.0565    0.0000 C   0  0
    7.2156  -11.4673    0.0000 C   0  0
    1.4792  -11.4542    0.0000 C   0  0
    1.4792  -12.2833    0.0000 C   0  0
    2.1995  -12.7000    0.0000 C   0  0
    2.1995  -11.0417    0.0000 C   0  0
    2.9115  -11.4542    0.0000 C   0  0
    2.9080  -12.2833    0.0000 C   0  0
    3.6249  -12.7030    0.0000 C   0  0
    4.3453  -12.2894    0.0000 C   0  0
    4.3488  -11.4603    0.0000 C   0  0
    3.6319  -11.0447    0.0000 C   0  0
    5.0625  -11.0500    0.0000 O   0  0
    5.7792  -11.4625    0.0000 C   0  0
    5.7774  -12.2917    0.0000 C   0  0
    6.4985  -11.0512    0.0000 C   0  0
    5.0578  -12.7068    0.0000 O   0  0
    6.4951  -12.7099    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  3  4  2  0
 15 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9 12  2  0
 18 20  1  0
 11 10  2  0
 19 21  2  0
 10  7  1  0
 19 22  1  0
 22  1  1  0
M  END
> <Source_Id>
C10954

> <Synonyms>
Naproanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naproanilide

> <Canonical_Smiles>
CC(Oc1ccc2ccccc2c1)C(=O)Nc3ccccc3

> <MMDid>
7943

> <Molecular_Formula>
C19H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.125929

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    6.2417  -12.2417    0.0000 C   0  0
    6.9583  -11.8292    0.0000 N   0  0
    7.6760  -12.2400    0.0000 C   0  0
    7.6770  -13.0674    0.0000 C   0  0
    6.9603  -13.4841    0.0000 C   0  0
    6.2427  -13.0691    0.0000 N   0  0
    1.2292  -11.8333    0.0000 C   0  0
    1.2292  -11.0042    0.0000 C   0  0
    1.9495  -10.5875    0.0000 C   0  0
    2.6657  -11.0042    0.0000 C   0  0
    2.6657  -11.8333    0.0000 C   0  0
    1.9495  -12.2458    0.0000 C   0  0
    3.3792  -10.5875    0.0000 C   0  0
    4.0958  -11.0042    0.0000 O   0  0
    3.3750   -9.7583    0.0000 O   0  0
    3.3792  -12.2417    0.0000 S   0  0
    4.0958  -11.8292    0.0000 N   0  0
    2.7875  -12.8333    0.0000 O   0  0
    3.9667  -12.8333    0.0000 O   0  0
    4.8125  -12.2417    0.0000 C   0  0
    5.5292  -11.8292    0.0000 N   0  0
    4.8083  -13.0708    0.0000 O   0  0
    8.3917  -11.8292    0.0000 C   0  0
    4.8125  -10.5875    0.0000 C   0  0
    6.9542  -14.3167    0.0000 C   0  0
  6  1  2  0
 10 13  1  0
 13 14  1  0
  1  2  1  0
 13 15  2  0
  2  3  2  0
 11 16  1  0
  3  4  1  0
 16 17  1  0
  4  5  2  0
 16 18  2  0
  5  6  1  0
 16 19  2  0
  7  8  2  0
 17 20  1  0
  8  9  1  0
 20 21  1  0
 21  1  1  0
  9 10  2  0
 20 22  2  0
 10 11  1  0
  3 23  1  0
 11 12  2  0
 14 24  1  0
 12  7  1  0
  5 25  1  0
M  END
> <Source_Id>
C10955

> <Synonyms>
Sulfometuron methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfometuron methyl

> <Canonical_Smiles>
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2

> <MMDid>
7944

> <Molecular_Formula>
C15H16N4O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.084142

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   15.2375  -14.3875    0.0000 C   0  0
   15.2417  -15.2166    0.0000 C   0  0
   14.5251  -15.6369    0.0000 C   0  0
   13.8044  -15.2238    0.0000 C   0  0
   13.8002  -14.3947    0.0000 C   0  0
   14.5168  -13.9786    0.0000 C   0  0
   18.8208  -13.1666    0.0000 C   0  0
   18.8208  -13.9958    0.0000 C   0  0
   18.1005  -14.4083    0.0000 S   0  0
   17.3843  -13.9958    0.0000 C   0  0
   17.3843  -13.1666    0.0000 C   0  0
   18.1005  -12.7500    0.0000 O   0  0
   16.6654  -12.7505    0.0000 C   0  0
   16.6667  -14.4000    0.0000 C   0  0
   15.9583  -13.9833    0.0000 N   0  0
   16.6599  -15.2291    0.0000 O   0  0
   17.6958  -15.1250    0.0000 O   0  0
   18.6958  -14.9958    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 10 14  1  0
  1  2  2  0
 14 15  1  0
 15  1  1  0
  2  3  1  0
 14 16  2  0
  3  4  2  0
  9 17  2  0
  4  5  1  0
  9 18  2  0
M  END
> <Source_Id>
C10956

> <Synonyms>
Oxycarboxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxycarboxin

> <Canonical_Smiles>
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1

> <MMDid>
7945

> <Molecular_Formula>
C12H13NO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.05653

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    2.2293  -11.8278    0.0000 C   0  0
    2.2247  -11.0026    0.0000 C   0  0
    1.4383  -10.7491    0.0000 S   0  0
    0.9554  -11.4202    0.0000 C   0  0
    1.4458  -12.0859    0.0000 C   0  0
    5.8042  -12.2458    0.0000 C   0  0
    5.8000  -13.0750    0.0000 N   0  0
    6.5166  -13.4953    0.0000 C   0  0
    7.2373  -13.0822    0.0000 N   0  0
    7.2414  -12.2530    0.0000 C   0  0
    6.5249  -11.8369    0.0000 N   0  0
    2.9374  -12.2447    0.0000 S   0  0
    3.6578  -11.8353    0.0000 N   0  0
    2.3458  -12.8292    0.0000 O   0  0
    3.5208  -12.8292    0.0000 O   0  0
    4.3708  -12.2458    0.0000 C   0  0
    5.0875  -11.8333    0.0000 N   0  0
    7.9542  -11.8375    0.0000 O   0  0
    8.6667  -12.2500    0.0000 C   0  0
    4.3667  -13.0750    0.0000 O   0  0
    6.5083  -14.3208    0.0000 C   0  0
    2.9333  -10.5833    0.0000 C   0  0
    3.6500  -11.0000    0.0000 O   0  0
    4.3667  -10.5833    0.0000 C   0  0
    2.9292   -9.7542    0.0000 O   0  0
  1 12  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
  3  4  1  0
 12 15  2  0
  4  5  2  0
 13 16  1  0
  5  1  1  0
 16 17  1  0
 17  6  1  0
  6  7  2  0
 10 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
 16 20  2  0
  9 10  1  0
  8 21  1  0
 10 11  2  0
  2 22  1  0
 11  6  1  0
 22 23  1  0
 23 24  1  0
  1  2  2  0
 22 25  2  0
M  END
> <Source_Id>
C10957

> <Synonyms>
Thifensulfuron methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thifensulfuron methyl

> <Canonical_Smiles>
COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2

> <MMDid>
7946

> <Molecular_Formula>
C12H13N5O6S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.030727

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   26.1600  -18.2322    0.0000 C   0  0
   26.5253  -16.8094    0.0000 C   0  0
   27.9251  -16.8110    0.0000 C   0  0
   28.4274  -18.1215    0.0000 C   0  0
   27.3339  -18.9954    0.0000 N   0  0
   20.1156  -18.9479    0.0000 C   0  0
   20.1156  -20.3496    0.0000 C   0  0
   18.8976  -21.0540    0.0000 C   0  0
   17.6870  -20.3496    0.0000 C   0  0
   17.6870  -18.9479    0.0000 C   0  0
   18.8976  -18.2505    0.0000 C   0  0
   21.3272  -18.2505    0.0000 N   0  0
   22.5387  -18.9408    0.0000 C   0  0
   23.7433  -18.2434    0.0000 C   0  0
   24.9549  -18.9337    0.0000 C   0  0
   22.5417  -20.3426    0.0000 O   0  0
   24.8880  -20.3355    0.0000 O   0  0
   27.3324  -20.3955    0.0000 C   0  0
   23.7402  -16.8416    0.0000 C   0  0
   23.7363  -15.4399    0.0000 N   0  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  6 12  1  0
  1  2  2  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
 15  1  1  0
  4  5  1  0
 13 16  2  0
  5  1  1  0
 15 17  2  0
  6  7  2  0
  5 18  1  0
 14 19  1  0
  7  8  1  0
  8  9  2  0
 19 20  3  0
M  END
> <Source_Id>
C10958

> <Synonyms>
Prinomide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prinomide

> <Canonical_Smiles>
Cn1cccc1C(=O)C(C#N)C(=O)Nc2ccccc2

> <MMDid>
7947

> <Molecular_Formula>
C15H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.100777

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    4.5967   -6.0467    0.0000 C   0  0
    5.4193   -6.0256    0.0000 C   0  0
    5.6923   -6.8011    0.0000 C   0  0
    5.0433   -7.3010    0.0000 C   0  0
    4.3636   -6.8363    0.0000 S   0  0
    1.7333   -4.3876    0.0000 C   0  0
    1.7333   -3.5584    0.0000 C   0  0
    2.4537   -3.1459    0.0000 C   0  0
    3.1698   -3.5584    0.0000 C   0  0
    3.1698   -4.3876    0.0000 C   0  0
    2.4537   -4.8042    0.0000 C   0  0
    3.8833   -4.8042    0.0000 N   0  0
    4.6000   -4.3876    0.0000 C   0  0
    5.3166   -4.8042    0.0000 C   0  0
    6.0333   -4.3876    0.0000 Cl  0  0
    3.8825   -5.6334    0.0000 C   0  0
    4.6000   -3.5584    0.0000 O   0  0
    3.8888   -3.1464    0.0000 C   0  0
    2.4547   -5.6334    0.0000 C   0  0
    6.1292   -5.6125    0.0000 O   0  0
    6.8417   -6.0208    0.0000 C   0  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  1  2  2  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  4  5  1  0
 12 16  1  0
 16  1  1  0
  5  1  1  0
 13 17  2  0
  6  7  2  0
  9 18  1  0
  7  8  1  0
 11 19  1  0
  2 20  1  0
  8  9  2  0
 20 21  1  0
M  END
> <Source_Id>
C10959

> <Synonyms>
Thenylchlor
 NSK-850

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thenylchlor

> <Canonical_Smiles>
COc1ccsc1CN(C(=O)CCl)c2c(C)cccc2C

> <MMDid>
7948

> <Molecular_Formula>
C16H18ClNO2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.07467771

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   11.4568   -8.5562    0.0000 C   0  0
   12.1685   -8.9734    0.0000 C   0  0
   12.8865   -8.5642    0.0000 N   0  0
   12.8907   -7.7413    0.0000 C   0  0
   12.1790   -7.3241    0.0000 C   0  0
   11.4630   -7.7298    0.0000 N   0  0
   10.7518   -7.3117    0.0000 C   0  0
   13.5988   -8.9804    0.0000 C   0  0
   10.7582   -6.4868    0.0000 N   0  0
   11.4759   -6.0798    0.0000 C   0  0
   10.0342   -7.7187    0.0000 C   0  0
   13.5945   -9.8053    0.0000 N   0  0
   14.3154   -8.5717    0.0000 C   0  0
    9.3158   -7.3063    0.0000 Cl  0  0
    9.3114   -8.1295    0.0000 Cl  0  0
   10.0196   -8.5446    0.0000 Cl  0  0
   11.4823   -5.2549    0.0000 O   0  0
   15.0195   -8.1440    0.0000 Cl  0  0
   15.0735   -8.9018    0.0000 Cl  0  0
   14.3381   -7.7396    0.0000 Cl  0  0
   12.8746  -10.2088    0.0000 C   0  0
   12.8641  -11.0338    0.0000 O   0  0
  7 11  1  0
  5  6  1  0
  8 12  1  0
  6  1  1  0
  8 13  1  0
 11 14  1  0
  6  7  1  0
 11 15  1  0
  1  2  1  0
 11 16  1  0
  3  8  1  0
 10 17  2  0
  2  3  1  0
 13 18  1  0
  7  9  1  0
 13 19  1  0
  3  4  1  0
 13 20  1  0
  9 10  1  0
 12 21  1  0
  4  5  1  0
 21 22  2  0
M  END
> <Source_Id>
C10960

> <Synonyms>
Triforine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triforine

> <Canonical_Smiles>
ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl

> <MMDid>
7949

> <Molecular_Formula>
C10H14Cl6N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.92479226

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   12.5042   -8.5667    0.0000 C   0  0
   12.5000   -9.3958    0.0000 N   0  0
   13.2166   -9.8161    0.0000 C   0  0
   13.9373   -9.4030    0.0000 N   0  0
   13.9414   -8.5739    0.0000 C   0  0
   13.2249   -8.1578    0.0000 N   0  0
    7.4917   -7.3208    0.0000 C   0  0
    7.4917   -8.1500    0.0000 C   0  0
    8.2120   -8.5625    0.0000 C   0  0
    8.2120   -6.9042    0.0000 C   0  0
    8.9282   -7.3208    0.0000 C   0  0
    8.9247   -8.1500    0.0000 C   0  0
    9.6415   -8.5655    0.0000 S   0  0
   10.3619   -8.1561    0.0000 N   0  0
    9.6486   -6.9072    0.0000 O   0  0
    9.0458   -9.1500    0.0000 O   0  0
   10.2250   -9.1500    0.0000 O   0  0
   11.0750   -8.5667    0.0000 C   0  0
   11.7917   -8.1542    0.0000 N   0  0
   14.6542   -8.1583    0.0000 O   0  0
   11.0708   -9.3958    0.0000 O   0  0
   10.3625   -7.3208    0.0000 C   0  0
   11.0792   -6.9042    0.0000 C   0  0
   11.7958   -7.3208    0.0000 Cl  0  0
   13.2125  -10.6411    0.0000 C   0  0
   15.3704   -8.5677    0.0000 C   0  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 11  1  0
  2  3  1  0
 13 16  2  0
  3  4  2  0
 13 17  2  0
  7  8  2  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
 19  1  1  0
  9 12  2  0
  5 20  1  0
 11 10  2  0
 10  7  1  0
  4  5  1  0
 18 21  2  0
  5  6  2  0
 15 22  1  0
  6  1  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
  1  2  2  0
 20 26  1  0
M  END
> <Source_Id>
C10961

> <Synonyms>
Triasulfuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triasulfuron

> <Canonical_Smiles>
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1

> <MMDid>
7950

> <Molecular_Formula>
C14H16ClN5O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.05606871

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    9.1708   -5.9791    0.0000 C   0  0
    9.1666   -6.8083    0.0000 N   0  0
    9.8832   -7.2286    0.0000 C   0  0
   10.6039   -6.8155    0.0000 N   0  0
   10.6081   -5.9863    0.0000 C   0  0
    9.8915   -5.5702    0.0000 N   0  0
    6.3082   -5.9780    0.0000 S   0  0
    7.0244   -5.5686    0.0000 N   0  0
    5.7125   -6.5625    0.0000 O   0  0
    6.8875   -6.5625    0.0000 O   0  0
    7.7375   -5.9791    0.0000 C   0  0
    8.4541   -5.5666    0.0000 N   0  0
   11.3208   -5.5708    0.0000 O   0  0
   12.0333   -5.9833    0.0000 C   0  0
    7.7333   -6.8083    0.0000 O   0  0
    9.8750   -8.0541    0.0000 C   0  0
    6.3041   -4.3166    0.0000 C   0  0
    7.0166   -4.7333    0.0000 O   0  0
    7.7333   -4.3166    0.0000 C   0  0
    6.3000   -3.4875    0.0000 O   0  0
    5.5961   -5.5641    0.0000 C   0  0
    5.5913   -4.7359    0.0000 C   0  0
    4.8712   -4.3239    0.0000 C   0  0
    4.1557   -4.7442    0.0000 C   0  0
    4.1605   -5.5724    0.0000 C   0  0
    4.8807   -5.9803    0.0000 C   0  0
    8.4500   -4.7375    0.0000 C   0  0
  5 13  1  0
 13 14  1  0
  1  2  2  0
 11 15  2  0
 21  7  1  0
  3 16  1  0
  7  8  1  0
 22 17  1  0
  2  3  1  0
 17 18  1  0
  7  9  2  0
 18 19  1  0
  3  4  2  0
 17 20  2  0
  7 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
 11 12  1  0
 12  1  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  2  0
  6  1  1  0
 12 27  1  0
M  END
> <Source_Id>
C10962

> <Synonyms>
Tribenuron methyl
 Tribenuron-methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tribenuron methyl

> <Canonical_Smiles>
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2

> <MMDid>
7951

> <Molecular_Formula>
C15H17N5O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.089956

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    3.1375   -1.0417    0.0000 N   0  0
    3.1375   -1.8625    0.0000 C   0  0
    3.8537   -2.2750    0.0000 N   0  0
    4.5615   -1.8625    0.0000 C   0  0
    4.5615   -1.0417    0.0000 C   0  0
    3.8537   -0.6333    0.0000 C   0  0
    3.8547    0.1875    0.0000 O   0  0
    2.4274   -2.2754    0.0000 O   0  0
    5.2721   -2.2745    0.0000 C   0  0
    5.2721   -0.6339    0.0000 Cl  0  0
    2.4274   -0.6330    0.0000 C   0  0
    2.4278    0.1879    0.0000 C   0  0
    1.7169   -1.0409    0.0000 C   0  0
    1.6902   -0.1332    0.0000 C   0  0
  6  7  2  0
  1  2  1  0
  2  8  2  0
  2  3  1  0
  4  9  1  0
  3  4  1  0
  5 10  1  0
  4  5  2  0
  1 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
 11 13  1  0
 11 14  1  0
M  END
> <Source_Id>
C10963

> <Synonyms>
Terbacil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Terbacil

> <Canonical_Smiles>
CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C

> <MMDid>
7952

> <Molecular_Formula>
C9H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.06655571

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    3.8954   -4.1667    0.0000 O   0  0
    4.6115   -3.7542    0.0000 C   0  0
    4.6115   -2.9250    0.0000 C   0  0
    3.8954   -2.5083    0.0000 N   0  0
    3.1750   -3.7542    0.0000 C   0  0
    3.1750   -2.9250    0.0000 C   0  0
    2.4605   -2.5083    0.0000 C   0  0
    1.7419   -2.9250    0.0000 C   0  0
    1.7419   -3.7542    0.0000 C   0  0
    2.4605   -4.1667    0.0000 C   0  0
    5.3305   -2.5089    0.0000 C   0  0
    3.8964   -1.6792    0.0000 C   0  0
    4.6156   -1.2676    0.0000 C   0  0
    3.1783   -1.2658    0.0000 O   0  0
    5.3337   -1.6810    0.0000 Cl  0  0
    4.6166   -0.4384    0.0000 Cl  0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  5  1  1  0
  4 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
  3  4  1  0
 13 15  1  0
  4  6  1  0
 13 16  1  0
M  END
> <Source_Id>
C10964

> <Synonyms>
Benoxacor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benoxacor

> <Canonical_Smiles>
CC1COc2ccccc2N1C(=O)C(Cl)Cl

> <MMDid>
7953

> <Molecular_Formula>
C11H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.01668442

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    4.1037   -3.8958    0.0000 N   0  0
    4.8032   -3.4875    0.0000 S   0  0
    4.8032   -2.6750    0.0000 N   0  0
    4.1037   -2.2667    0.0000 C   0  0
    3.4000   -3.4875    0.0000 C   0  0
    3.4000   -2.6750    0.0000 C   0  0
    2.6939   -2.2667    0.0000 C   0  0
    1.9919   -2.6750    0.0000 C   0  0
    1.9919   -3.4875    0.0000 C   0  0
    2.6939   -3.8958    0.0000 C   0  0
    4.1047   -1.4542    0.0000 O   0  0
    5.5096   -2.2672    0.0000 C   0  0
    6.2113   -2.6761    0.0000 C   0  0
    5.5103   -1.4547    0.0000 C   0  0
    5.7430   -3.6245    0.0000 O   0  0
    5.1687   -4.3246    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  2  0
  5  1  1  0
  3 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  1  0
 12 14  1  0
  3  4  1  0
  2 15  2  0
  4  6  1  0
  2 16  2  0
M  END
> <Source_Id>
C10965

> <Synonyms>
Bentazone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bentazone

> <Canonical_Smiles>
CC(C)N1C(=O)c2ccccc2NS1(=O)=O

> <MMDid>
7954

> <Molecular_Formula>
C10H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.056864

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   22.5600  -17.6016    0.0000 N   0  0
   21.3564  -18.2529    0.0000 C   0  0
   23.7285  -18.3172    0.0000 C   0  0
   22.5309  -16.2118    0.0000 C   0  0
   21.3216  -19.6313    0.0000 C   0  0
   20.1703  -17.5376    0.0000 C   0  0
   23.7635  -19.6836    0.0000 C   0  0
   24.9392  -17.6657    0.0000 C   0  0
   23.7401  -15.5487    0.0000 C   0  0
   22.4843  -20.3525    0.0000 S   0  0
   20.1063  -20.3059    0.0000 C   0  0
   18.9481  -18.2006    0.0000 C   0  0
   24.8692  -20.4049    0.0000 C   0  0
   26.1077  -18.3754    0.0000 C   0  0
   23.7051  -14.1589    0.0000 C   0  0
   18.9891  -19.5904    0.0000 C   0  0
   26.1427  -19.7478    0.0000 C   0  0
   24.9274  -13.5017    0.0000 N   0  3
   26.2084  -12.6385    0.0000 C   0  0
   26.3387  -14.2369    0.0000 C   0  0
   24.9487  -12.0122    0.0000 O   0  5
   27.3236  -17.7120    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
  7 10  1  0
 12 16  1  0
 14 17  1  0
 18 21  1  0
 14 22  1  0
M  CHG  2  18   1  21  -1
M  END
> <Source_Id>
C10966

> <Synonyms>
Chlorpromazine N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorpromazine N-oxide

> <Canonical_Smiles>
C[N+](C)([O-])CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
7955

> <Molecular_Formula>
C17H19ClN2OS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.09066171

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
    5.6363  -11.8595    0.0000 C   0  0
    6.3508  -11.4470    0.0000 N   0  0
    7.0602  -11.8591    0.0000 C   0  0
    7.7747  -11.4466    0.0000 C   0  0
    7.7747  -10.6216    0.0000 N   0  0
    7.0602  -10.2091    0.0000 C   0  0
    6.3458  -10.6216    0.0000 C   0  0
    8.4892  -10.2091    0.0000 C   0  0
    4.1949  -13.1319    0.0000 C   0  0
    5.0225  -13.1250    0.0000 C   0  0
    3.7536  -12.6664    0.0000 C   0  0
    5.5949  -12.5560    0.0000 C   0  0
    5.2363  -13.9112    0.0000 C   0  0
    3.7605  -11.8664    0.0000 C   0  0
    3.0432  -13.0664    0.0000 C   0  0
    6.3708  -12.7767    0.0000 C   0  0
    6.0122  -14.1181    0.0000 C   0  0
    4.6880  -11.2940    0.0000 N   0  0
    3.0536  -11.4526    0.0000 C   0  0
    2.3467  -12.6664    0.0000 C   0  0
    6.5846  -13.5526    0.0000 C   0  0
    2.3467  -11.8526    0.0000 C   0  0
    1.6341  -11.4370    0.0000 F   0  0
  7  2  1  0
  1  2  1  0
  5  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 12  1  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 16 21  2  0
 19 22  2  0
  1 18  2  0
 17 21  1  0
 20 22  1  0
  6  7  1  0
 22 23  1  0
M  END
> <Source_Id>
C10967

> <Synonyms>
Fluperlapine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluperlapine

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3cc(F)ccc3Cc4ccccc24

> <MMDid>
7956

> <Molecular_Formula>
C19H20FN3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.1641252

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    1.6412   -4.6250    0.0000 O   0  0
    2.3574   -4.2083    0.0000 C   0  0
    2.3574   -3.3792    0.0000 C   0  0
    1.6412   -2.9625    0.0000 O   0  0
    0.9208   -4.2083    0.0000 C   0  0
    0.9208   -3.3792    0.0000 C   0  0
    0.2022   -2.9625    0.0000 C   0  0
   -0.5164   -3.3792    0.0000 C   0  0
   -0.5164   -4.2083    0.0000 C   0  0
    0.2022   -4.6250    0.0000 C   0  0
    3.0721   -2.9630    0.0000 C   0  0
    3.8254   -3.3060    0.0000 N   0  0
    4.3821   -2.6891    0.0000 C   0  0
    3.9659   -1.9702    0.0000 C   0  0
    3.1546   -2.1411    0.0000 N   0  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  5  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
M  END
> <Source_Id>
C10968

> <Synonyms>
Idazoxan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Idazoxan

> <Canonical_Smiles>
C1CN=C(N1)C2COc3ccccc3O2

> <MMDid>
7957

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    2.2458   -4.2667    0.0000 C   0  0
    2.2458   -5.0958    0.0000 C   0  0
    2.9662   -5.5083    0.0000 C   0  0
    2.9662   -3.8542    0.0000 C   0  0
    3.6824   -4.2667    0.0000 C   0  0
    3.6747   -5.0958    0.0000 C   0  0
    4.3957   -5.5114    0.0000 N   0  0
    5.1119   -5.1061    0.0000 N   0  0
    5.1155   -4.2728    0.0000 C   0  0
    4.3986   -3.8572    0.0000 C   0  0
    4.3922   -6.3447    0.0000 C   0  0
    3.6702   -6.7562    0.0000 C   0  0
    3.6667   -7.5853    0.0000 C   0  0
    4.3836   -8.0050    0.0000 C   0  0
    5.1040   -7.5873    0.0000 C   0  0
    5.1117   -6.7623    0.0000 C   0  0
    5.8400   -3.8592    0.0000 C   0  0
    6.5485   -4.2830    0.0000 O   0  0
    2.9631   -3.0208    0.0000 O   0  0
    4.4063   -3.0239    0.0000 O   0  0
    5.8394   -3.0342    0.0000 O   0  0
    4.3800   -8.8300    0.0000 Cl  0  0
    2.2491   -2.6074    0.0000 C   0  0
    1.5300   -3.0232    0.0000 C   0  0
    0.8077   -2.6056    0.0000 C   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
  9 17  1  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
  4 19  1  0
  8  9  2  0
 10 20  2  0
  9 10  1  0
 17 21  2  0
 10  5  1  0
 14 22  1  0
 19 23  1  0
  7 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  1  0
M  END
> <Source_Id>
C10969

> <Synonyms>
SC-1271
 1-(4'-Chlorophenyl)-1,4-dihydro-4-oxo-5-propoxycinnoline-3- carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SC-1271

> <Canonical_Smiles>
CCCOc1cccc2N(N=C(C(=O)O)C(=O)c12)c3ccc(Cl)cc3

> <MMDid>
7958

> <Molecular_Formula>
C18H15ClN2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.07203571

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    4.1446   -2.2970    0.0000 C   0  0
    2.8907   -3.6736    0.0000 C   0  0
    3.6475   -3.6583    0.0000 C   0  0
    2.3786   -3.1997    0.0000 C   0  0
    4.1449   -3.1727    0.0000 N   0  0
    2.3855   -2.3997    0.0000 C   0  0
    1.6682   -3.5997    0.0000 C   0  0
    1.6786   -1.9859    0.0000 C   0  0
    0.9717   -3.1997    0.0000 C   0  0
    0.9717   -2.3859    0.0000 C   0  0
    3.2219   -1.8385    0.0000 C   0  0
    4.9053   -3.4928    0.0000 C   0  0
    1.6647   -4.4247    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  5  1  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  6 11  1  0
  1 11  1  0
  2  3  1  0
  5 12  1  0
  2  4  1  0
  7 13  1  0
M  END
> <Source_Id>
C10970

> <Synonyms>
SK&F 86466

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SK&F 86466

> <Canonical_Smiles>
CN1CCc2cccc(Cl)c2CC1

> <MMDid>
7959

> <Molecular_Formula>
C11H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.08147671

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -1.9542   -4.5917    0.0000 C   0  0
   -1.9542   -5.4167    0.0000 C   0  0
   -1.2380   -5.8292    0.0000 C   0  0
   -1.2380   -4.1792    0.0000 C   0  0
   -0.5260   -4.5917    0.0000 C   0  0
   -0.5294   -5.4187    0.0000 C   0  0
    0.2561   -5.6776    0.0000 C   0  0
    0.7448   -5.0105    0.0000 O   0  0
    0.2616   -4.3394    0.0000 C   0  0
    0.5078   -6.4632    0.0000 O   0  0
    0.5198   -3.5559    0.0000 N   0  0
    1.3275   -3.3877    0.0000 C   0  0
    1.8747   -4.0048    0.0000 C   0  0
    2.6824   -3.8367    0.0000 C   0  0
    2.9407   -3.0531    0.0000 C   0  0
    2.3912   -2.4377    0.0000 C   0  0
    1.5835   -2.6059    0.0000 C   0  0
    3.7484   -2.8850    0.0000 Br  0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  7 10  2  0
  9 11  2  0
  1  2  1  0
 11 12  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 15 18  1  0
M  END
> <Source_Id>
C10971

> <Synonyms>
Isoimide
 N-(Bromophenyl)-3,4,5,6-tetrahydroisophthalimide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoimide

> <Canonical_Smiles>
Brc1ccc(cc1)\N=C\2/OC(=O)C3=C2CCCC3

> <MMDid>
7960

> <Molecular_Formula>
C14H12BrNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.0051416

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.6750   -2.9208    0.0000 C   0  0
    0.6750   -3.7458    0.0000 C   0  0
    1.3912   -4.1583    0.0000 C   0  0
    1.3912   -2.5083    0.0000 C   0  0
    2.1032   -2.9208    0.0000 C   0  0
    2.0997   -3.7478    0.0000 C   0  0
    2.8852   -4.0067    0.0000 C   0  0
    3.3740   -3.3397    0.0000 N   0  0
    2.8908   -2.6686    0.0000 C   0  0
    4.1990   -3.3431    0.0000 C   0  0
    4.6047   -4.0596    0.0000 C   0  0
    5.4297   -4.0631    0.0000 C   0  0
    5.8452   -3.3503    0.0000 C   0  0
    5.4357   -2.6341    0.0000 C   0  0
    4.6107   -2.6307    0.0000 C   0  0
    6.6702   -3.3537    0.0000 Br  0  0
    3.1490   -1.8850    0.0000 O   0  0
    3.1369   -4.7924    0.0000 O   0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  8 10  1  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  2  0
 13 16  1  0
  6  7  1  0
  9 17  2  0
  7  8  1  0
  7 18  2  0
M  END
> <Source_Id>
C10972

> <Synonyms>
Imide
 N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imide

> <Canonical_Smiles>
Brc1ccc(cc1)N2C(=O)C3=C(CCCC3)C2=O

> <MMDid>
7961

> <Molecular_Formula>
C14H12BrNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.0051416

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    0.3833   -2.5458    0.0000 C   0  0
    0.3833   -3.3708    0.0000 C   0  0
    1.0995   -3.7833    0.0000 C   0  0
    1.0995   -2.1333    0.0000 C   0  0
    1.8115   -2.5458    0.0000 N   0  0
    1.8081   -3.3728    0.0000 N   0  0
    2.5936   -3.6317    0.0000 C   0  0
    3.0823   -2.9647    0.0000 S   0  0
    2.5991   -2.2936    0.0000 C   0  0
    2.8453   -4.4174    0.0000 O   0  0
    2.8573   -1.5100    0.0000 N   0  0
    3.6650   -1.3419    0.0000 C   0  0
    4.2122   -1.9590    0.0000 C   0  0
    5.0199   -1.7908    0.0000 C   0  0
    5.2782   -1.0073    0.0000 C   0  0
    4.7287   -0.3919    0.0000 C   0  0
    3.9210   -0.5600    0.0000 C   0  0
    6.0859   -0.8392    0.0000 Br  0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  7 10  2  0
  9 11  2  0
  1  2  1  0
 11 12  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 15 18  1  0
M  END
> <Source_Id>
C10973

> <Synonyms>
Thiadiazolidinone
 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidin-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiadiazolidinone

> <Canonical_Smiles>
Brc1ccc(cc1)\N=C\2/SC(=O)N3CCCCN23

> <MMDid>
7962

> <Molecular_Formula>
C12H12BrN3OS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.9884456

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   -0.7625   -3.9708    0.0000 C   0  0
   -0.0458   -4.3833    0.0000 N   0  0
    0.6708   -3.9708    0.0000 C   0  0
    1.3875   -4.3833    0.0000 C   0  0
    2.1042   -3.9708    0.0000 C   0  0
    2.8208   -4.3833    0.0000 C   0  0
    3.5375   -3.9708    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  2  0
M  END
> <Source_Id>
C10974
CPD-7993

> <Synonyms>
4-Methylaminobutanal
N-methylaminobutanal

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Methylaminobutanal

> <Canonical_Smiles>
CNCCCC=O

> <MMDid>
7963

> <Molecular_Formula>
C5H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.084064

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -1.0750   -3.3375    0.0000 C   0  0
   -1.0750   -4.1625    0.0000 C   0  0
   -0.3588   -4.5750    0.0000 C   0  0
   -0.3588   -2.9250    0.0000 C   0  0
    0.3532   -3.3375    0.0000 N   0  0
    0.3497   -4.1645    0.0000 N   0  0
    1.1352   -4.4234    0.0000 C   0  0
    1.6240   -3.7563    0.0000 N   0  0
    1.1408   -3.0852    0.0000 C   0  0
    2.4490   -3.7597    0.0000 C   0  0
    2.8547   -4.4763    0.0000 C   0  0
    3.6797   -4.4797    0.0000 C   0  0
    4.0952   -3.7670    0.0000 C   0  0
    3.6857   -3.0508    0.0000 C   0  0
    2.8607   -3.0474    0.0000 C   0  0
    4.9202   -3.7704    0.0000 Br  0  0
    1.3990   -2.3017    0.0000 S   0  0
    1.3869   -5.2091    0.0000 O   0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  8 10  1  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  1  0
 13 16  1  0
  6  7  1  0
  9 17  2  0
  7  8  1  0
  7 18  2  0
M  END
> <Source_Id>
C10975

> <Synonyms>
Triazolidinonethione
 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triazolidinonethione

> <Canonical_Smiles>
Brc1ccc(cc1)N2C(=O)N3CCCCN3C2=S

> <MMDid>
7964

> <Molecular_Formula>
C12H12BrN3OS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.9884456

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   23.2025  -15.9777    0.0000 C   0  0
   21.9251  -16.5510    0.0000 C   0  0
   24.4960  -16.5818    0.0000 O   0  0
   23.1727  -14.5969    0.0000 O   0  0
   21.5751  -17.8920    0.0000 C   0  0
   24.7941  -17.9208    0.0000 C   0  0
   22.4541  -18.9725    0.0000 C   0  0
   23.8924  -18.9846    0.0000 C   0  0
   20.8515  -15.6405    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  2  9  1  0
M  END
> <Source_Id>
C10976

> <Synonyms>
1-Oxa-2-oxo-3-methylcycloheptane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Oxa-2-oxo-3-methylcycloheptane

> <Canonical_Smiles>
CC1CCCCOC1=O

> <MMDid>
7965

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -1.3250   -3.8375    0.0000 C   0  0
   -1.3250   -4.6625    0.0000 C   0  0
   -0.6088   -5.0750    0.0000 C   0  0
   -0.6088   -3.4250    0.0000 C   0  0
    0.1032   -3.8375    0.0000 N   0  0
    0.0997   -4.6645    0.0000 N   0  0
    0.8852   -4.9234    0.0000 C   0  0
    1.3740   -4.2563    0.0000 S   0  0
    0.8908   -3.5852    0.0000 C   0  0
    1.1490   -2.8017    0.0000 N   0  0
    1.1369   -5.7091    0.0000 S   0  0
    1.9567   -2.6336    0.0000 C   0  0
    2.5039   -3.2506    0.0000 C   0  0
    3.3116   -3.0825    0.0000 C   0  0
    3.5698   -2.2990    0.0000 C   0  0
    3.0204   -1.6836    0.0000 C   0  0
    2.2127   -1.8517    0.0000 C   0  0
    4.3775   -2.1308    0.0000 Br  0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  9 10  2  0
  7 11  2  0
  1  2  1  0
 10 12  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 15 18  1  0
M  END
> <Source_Id>
C10977

> <Synonyms>
Thiadiazolidinethione
 5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidine-2- thione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiadiazolidinethione

> <Canonical_Smiles>
Brc1ccc(cc1)\N=C\2/SC(=S)N3CCCCN23

> <MMDid>
7966

> <Molecular_Formula>
C12H12BrN3S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.9656016

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -1.2833   -3.2125    0.0000 C   0  0
   -1.2833   -4.0375    0.0000 C   0  0
   -0.5671   -4.4500    0.0000 C   0  0
   -0.5671   -2.8000    0.0000 C   0  0
    0.1449   -3.2125    0.0000 N   0  0
    0.1414   -4.0395    0.0000 N   0  0
    0.9269   -4.2984    0.0000 C   0  0
    1.4157   -3.6313    0.0000 N   0  0
    0.9324   -2.9602    0.0000 C   0  0
    2.2407   -3.6347    0.0000 C   0  0
    2.6464   -4.3513    0.0000 C   0  0
    3.4714   -4.3547    0.0000 C   0  0
    3.8869   -3.6420    0.0000 C   0  0
    3.4773   -2.9258    0.0000 C   0  0
    2.6523   -2.9224    0.0000 C   0  0
    4.7118   -3.6454    0.0000 Br  0  0
    1.1907   -2.1767    0.0000 S   0  0
    1.1786   -5.0841    0.0000 S   0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  8 10  1  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  1  0
 13 16  1  0
  6  7  1  0
  9 17  2  0
  7  8  1  0
  7 18  2  0
M  END
> <Source_Id>
C10978

> <Synonyms>
Triazolidinedithione
 4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidine-3,5-dithione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triazolidinedithione

> <Canonical_Smiles>
Brc1ccc(cc1)N2C(=S)N3CCCCN3C2=S

> <MMDid>
7967

> <Molecular_Formula>
C12H12BrN3S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.9656016

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    4.9500   -3.6458    0.0000 C   0  0
    5.6645   -3.2333    0.0000 O   0  0
    4.2355   -3.2333    0.0000 C   0  0
    4.9500   -4.4708    0.0000 O   0  0
    6.3789   -3.6458    0.0000 C   0  0
    7.0934   -3.2333    0.0000 C   0  0
    4.4940   -2.4495    0.0000 O   0  0
    3.8247   -1.9627    0.0000 C   0  0
    3.1555   -2.4495    0.0000 N   0  0
    3.4122   -3.2336    0.0000 C   0  0
    1.0125   -1.2125    0.0000 C   0  0
    1.0125   -2.0375    0.0000 C   0  0
    1.7287   -2.4500    0.0000 C   0  0
    2.4407   -2.0375    0.0000 C   0  0
    2.4407   -1.2125    0.0000 C   0  0
    1.7287   -0.8000    0.0000 C   0  0
    1.7297    0.0250    0.0000 Cl  0  0
    0.2982   -2.4504    0.0000 Cl  0  0
    3.8247   -1.1377    0.0000 O   0  0
    2.9280   -3.9016    0.0000 O   0  0
    3.9271   -3.9985    0.0000 C   0  0
  1  3  1  0
  5  6  1  0
  1  2  1  0
  1  4  2  0
  2  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  3  7  1  0
 16 17  1  0
  7  8  1  0
 12 18  1  0
 14  9  1  0
  8  9  1  0
  8 19  2  0
  9 10  1  0
 10 20  2  0
 10  3  1  0
  3 21  1  0
M  END
> <Source_Id>
C10979

> <Synonyms>
Chlozolinate
 Dichlozolinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlozolinate

> <Canonical_Smiles>
CCOC(=O)C1(C)OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2

> <MMDid>
7968

> <Molecular_Formula>
C13H11Cl2NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.00142942

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -1.1417   -4.7083    0.0000 C   0  0
   -0.3125   -4.7083    0.0000 C   0  0
   -0.7292   -3.9875    0.0000 C   0  0
   -0.3208   -3.2666    0.0000 C   0  0
   -1.3208   -3.4000    0.0000 C   0  0
   -3.2977   -4.3013    0.0000 C   0  0
   -2.5708   -4.7083    0.0000 C   0  0
   -1.8583   -4.2958    0.0000 C   0  0
   -4.0119   -4.7211    0.0000 F   0  0
   -3.3151   -3.4723    0.0000 F   0  0
   -4.0251   -3.8961    0.0000 F   0  0
    2.5542   -4.7166    0.0000 C   0  0
    3.2708   -4.3041    0.0000 C   0  0
    3.9885   -4.7149    0.0000 C   0  0
    3.9895   -5.5424    0.0000 C   0  0
    3.2728   -5.9591    0.0000 C   0  0
    2.5552   -5.5441    0.0000 C   0  0
    0.4042   -4.3000    0.0000 C   0  0
    1.1208   -4.7125    0.0000 O   0  0
    1.8375   -4.3041    0.0000 C   0  0
    4.6998   -4.3044    0.0000 C   0  0
    4.6988   -3.4752    0.0000 C   0  0
    5.4169   -3.0577    0.0000 C   0  0
    6.1360   -3.4735    0.0000 C   0  0
    6.1370   -4.3027    0.0000 C   0  0
    5.4189   -4.7160    0.0000 C   0  0
    0.4000   -3.4708    0.0000 O   0  0
    3.2667   -3.4750    0.0000 C   0  0
   -2.5649   -5.5333    0.0000 Cl  0  0
  8  1  1  0
  3  4  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 18  1  0
  1  2  1  0
 18 19  1  0
  6  9  1  0
 19 20  1  0
 20 12  1  0
  3  5  1  0
  6 10  1  0
  1  3  1  0
  6 11  1  0
  3  2  1  0
  6  7  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 14 21  1  0
 18 27  2  0
  7  8  2  0
 13 28  1  0
  7 29  1  0
M  END
> <Source_Id>
C10980

> <Synonyms>
Bifenthrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bifenthrin

> <Canonical_Smiles>
Cc1c(COC(=O)C2C(\C=C(/Cl)\C(F)(F)F)C2(C)C)cccc1c3ccccc3

> <MMDid>
7969

> <Molecular_Formula>
C23H22ClF3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.12604231

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    2.5308   -4.1044    0.0000 C   0  0
    3.2453   -3.6919    0.0000 C   0  0
    1.8163   -3.6919    0.0000 C   0  0
    2.0731   -2.9078    0.0000 O   0  0
    1.4038   -2.4211    0.0000 C   0  0
    0.7346   -2.9078    0.0000 N   0  0
    0.9913   -3.6919    0.0000 C   0  0
   -1.4083   -1.6708    0.0000 C   0  0
   -1.4083   -2.4958    0.0000 C   0  0
   -0.6921   -2.9083    0.0000 C   0  0
    0.0199   -2.4958    0.0000 C   0  0
    0.0199   -1.6708    0.0000 C   0  0
   -0.6921   -1.2583    0.0000 C   0  0
   -0.6911   -0.4333    0.0000 Cl  0  0
   -2.1226   -2.9087    0.0000 Cl  0  0
    1.4038   -1.5961    0.0000 O   0  0
    0.5072   -4.3599    0.0000 O   0  0
    1.5142   -4.4596    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
 11  6  1  0
  6  7  1  0
 13 14  1  0
  7  3  1  0
  9 15  1  0
  5 16  2  0
  1  3  1  0
  7 17  2  0
  1  2  2  0
  3 18  1  0
M  END
> <Source_Id>
C10981

> <Synonyms>
Vinclozolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vinclozolin

> <Canonical_Smiles>
CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C

> <MMDid>
7970

> <Molecular_Formula>
C12H9Cl2NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.99594942

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    2.2583  -12.5000    0.0000 C   0  0
    3.0875  -12.5000    0.0000 C   0  0
    2.6667  -11.7833    0.0000 C   0  0
    3.0792  -11.0625    0.0000 C   0  0
    2.0750  -11.1917    0.0000 C   0  0
    0.1083  -12.0875    0.0000 Cl  0  0
    0.8250  -12.5000    0.0000 C   0  0
    1.5417  -12.0875    0.0000 C   0  0
    0.8208  -13.3292    0.0000 Cl  0  0
    8.8167  -12.5083    0.0000 C   0  0
    9.5292  -12.0958    0.0000 C   0  0
   10.2468  -12.5066    0.0000 C   0  0
   10.2478  -13.3341    0.0000 C   0  0
    9.5311  -13.7508    0.0000 C   0  0
    8.8177  -13.3358    0.0000 C   0  0
    5.9500  -12.5083    0.0000 C   0  0
    6.6667  -12.0958    0.0000 C   0  0
    7.3843  -12.5066    0.0000 C   0  0
    7.3853  -13.3341    0.0000 C   0  0
    6.6686  -13.7508    0.0000 C   0  0
    5.9510  -13.3358    0.0000 C   0  0
    3.8000  -12.0917    0.0000 C   0  0
    4.5167  -12.5042    0.0000 O   0  0
    5.2333  -12.0958    0.0000 C   0  0
    8.0998  -12.0961    0.0000 O   0  0
    3.7958  -11.2625    0.0000 O   0  0
    5.2292  -11.2667    0.0000 C   0  0
    5.2250  -10.4375    0.0000 N   0  0
    8.1000  -13.7583    0.0000 F   0  0
 14 15  2  0
 15 10  1  0
  7  8  2  0
  8  1  1  0
  3  4  1  0
  7  9  1  0
  1  2  1  0
  3  5  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1  3  1  0
  2 22  1  0
  3  2  1  0
 22 23  1  0
  6  7  1  0
 23 24  1  0
 24 16  1  0
 10 25  1  0
 18 25  1  0
 10 11  2  0
 22 26  2  0
 11 12  1  0
 24 27  1  0
 12 13  2  0
 27 28  3  0
 13 14  1  0
 19 29  1  0
M  END
> <Source_Id>
C10982
D07761

> <Synonyms>
Cyfluthrin
Cyfluthrin (BAN)
 Cylence (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cyfluthrin

> <Canonical_Smiles>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2

> <MMDid>
7971

> <Molecular_Formula>
C22H18Cl2FNO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.06477762

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    2.5000  -12.5875    0.0000 C   0  0
    3.3292  -12.5875    0.0000 C   0  0
    2.9083  -11.8667    0.0000 C   0  0
    3.3208  -11.1458    0.0000 C   0  0
    2.3208  -11.2750    0.0000 C   0  0
    1.7833  -12.1708    0.0000 C   0  0
    1.0667  -12.5875    0.0000 C   0  0
    0.3500  -12.1708    0.0000 C   0  0
    1.0625  -13.4167    0.0000 Cl  0  0
   -0.3708  -12.5833    0.0000 F   0  0
    0.3458  -11.3417    0.0000 F   0  0
   -0.3708  -11.7583    0.0000 F   0  0
    9.0583  -12.5958    0.0000 C   0  0
    9.0542  -13.4250    0.0000 C   0  0
    9.7707  -13.8411    0.0000 C   0  0
   10.4914  -13.4322    0.0000 C   0  0
   10.4956  -12.6030    0.0000 C   0  0
    9.7791  -12.1828    0.0000 C   0  0
    6.1917  -12.6000    0.0000 C   0  0
    6.1917  -13.4292    0.0000 C   0  0
    6.9120  -13.8417    0.0000 C   0  0
    7.6282  -13.4292    0.0000 C   0  0
    7.6282  -12.6000    0.0000 C   0  0
    6.9120  -12.1833    0.0000 C   0  0
    8.3417  -12.1833    0.0000 O   0  0
    5.4792  -12.1833    0.0000 C   0  0
    4.7625  -12.5958    0.0000 O   0  0
    4.0458  -12.1792    0.0000 C   0  0
    4.0417  -11.3500    0.0000 O   0  0
    5.4708  -11.3542    0.0000 C   0  0
    5.4667  -10.5250    0.0000 N   0  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7  9  1  0
  1  2  1  0
  8 10  1  0
  3  5  1  0
  8 11  1  0
  1  3  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  8 12  1  0
 23 25  1  0
 25 13  1  0
  1  6  1  0
 19 26  1  0
  3  2  1  0
 26 27  1  0
  6  7  2  0
 27 28  1  0
 28  2  1  0
 28 29  2  0
  7  8  1  0
 26 30  1  0
  3  4  1  0
 30 31  3  0
M  END
> <Source_Id>
C10983
D07762

> <Synonyms>
Cyhalothrin
Cyhalothrin (BAN)
 Coopertix [veterinary] (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cyhalothrin

> <Canonical_Smiles>
CC1(C)C(\C=C(/Cl)\C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2

> <MMDid>
7972

> <Molecular_Formula>
C23H19ClF3NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.10055631

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    1.4208   -5.3542    0.0000 C   0  0
    2.2375   -5.3542    0.0000 C   0  0
    1.8250   -4.6458    0.0000 C   0  0
    2.2292   -3.9333    0.0000 C   0  0
    1.2417   -4.0625    0.0000 C   0  0
    0.7125   -4.9292    0.0000 C   0  0
    0.0083   -5.3542    0.0000 C   0  0
   -0.6958   -4.9292    0.0000 Cl  0  0
    0.0042   -6.2000    0.0000 Cl  0  0
    7.8792   -5.3625    0.0000 C   0  0
    7.8750   -6.2083    0.0000 C   0  0
    8.5791   -6.6369    0.0000 C   0  0
    9.2914   -6.2155    0.0000 C   0  0
    9.2956   -5.3697    0.0000 C   0  0
    8.5874   -4.9411    0.0000 C   0  0
    5.0583   -5.3667    0.0000 C   0  0
    5.0583   -6.2125    0.0000 C   0  0
    5.7662   -6.6375    0.0000 C   0  0
    6.4699   -6.2125    0.0000 C   0  0
    6.4699   -5.3667    0.0000 C   0  0
    5.7662   -4.9417    0.0000 C   0  0
    7.1750   -4.9417    0.0000 O   0  0
    4.3542   -4.9417    0.0000 C   0  0
    3.6458   -5.3625    0.0000 O   0  0
    2.9417   -4.9375    0.0000 C   0  0
    2.9375   -4.0917    0.0000 O   0  0
    4.3500   -4.0958    0.0000 C   0  0
    4.3458   -3.2500    0.0000 N   0  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7  8  1  0
  3  4  1  0
  7  9  1  0
  1  2  1  0
  3  5  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1  3  1  0
 20 22  1  0
 22 10  1  0
  1  6  1  0
 16 23  1  0
  3  2  1  0
 23 24  1  0
  6  7  2  0
 24 25  1  0
 25  2  1  0
 10 11  2  0
 25 26  2  0
 11 12  1  0
 23 27  1  0
 12 13  2  0
 27 28  3  0
M  END
> <Source_Id>
C10984
D07763

> <Synonyms>
Cypermethrin
Cypermethrin (BAN)
 Zetagard (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cypermethrin

> <Canonical_Smiles>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2

> <MMDid>
7973

> <Molecular_Formula>
C22H19Cl2NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.07419942

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   28.1987  -16.8865    0.0000 C   0  0
   28.1916  -18.3143    0.0000 C   0  0
   29.3788  -19.0413    0.0000 C   0  0
   30.5802  -18.3265    0.0000 C   0  0
   30.5873  -16.8987    0.0000 C   0  0
   29.3929  -16.1788    0.0000 C   0  0
   23.4348  -16.8936    0.0000 C   0  0
   23.4348  -18.3214    0.0000 C   0  0
   24.6285  -19.0423    0.0000 C   0  0
   25.8222  -18.3214    0.0000 C   0  0
   25.8222  -16.8936    0.0000 C   0  0
   24.6285  -16.1798    0.0000 C   0  0
   27.0041  -16.1798    0.0000 O   0  0
   22.2404  -16.1798    0.0000 C   0  0  2  0  0  0
   21.0530  -16.8865    0.0000 O   0  0
   19.8584  -16.1727    0.0000 C   0  0
   19.8584  -14.7449    0.0000 O   0  0
   22.2333  -14.7520    0.0000 C   0  0
   22.2261  -13.3242    0.0000 N   0  0
   18.6639  -16.8512    0.0000 C   0  0  2  0  0  0
   17.2856  -16.8583    0.0000 C   0  0  1  0  0  0
   17.9799  -15.6207    0.0000 C   0  0
   16.0982  -16.1727    0.0000 C   0  0
   14.9038  -16.8865    0.0000 C   0  0
   13.7164  -16.1727    0.0000 Br  0  0
   14.8967  -18.3143    0.0000 Br  0  0
   18.6569  -14.4199    0.0000 C   0  0
   16.9959  -14.6319    0.0000 C   0  0
  7 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  4  5  1  0
 14 18  1  6
  5  6  2  0
 18 19  3  0
  7  8  2  0
 20 16  1  6
  8  9  1  0
  9 10  2  0
 20 21  1  0
 20 22  1  0
 22 21  1  0
 10 11  1  0
 11 12  2  0
 23 24  2  0
 12  7  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 21 23  1  6
 11 13  1  0
 22 27  1  0
 13  1  1  0
 22 28  1  0
M  END
> <Source_Id>
C10985

> <Synonyms>
Deltamethrin
 Decamethrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deltamethrin

> <Canonical_Smiles>
CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2

> <MMDid>
7974

> <Molecular_Formula>
C22H19Br2NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.9731692

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    2.8705   -2.0461    0.0000 C   0  0
    2.1971   -2.5370    0.0000 N   0  0
    2.4538   -3.3253    0.0000 C   0  0
    2.8705   -1.2169    0.0000 O   0  0
    1.9655   -3.9932    0.0000 O   0  0
    0.0417   -1.2917    0.0000 C   0  0
    0.0417   -2.1208    0.0000 C   0  0
    0.7620   -2.5375    0.0000 C   0  0
    1.4782   -2.1208    0.0000 C   0  0
    1.4782   -1.2917    0.0000 C   0  0
    0.7620   -0.8792    0.0000 C   0  0
    0.7631   -0.0500    0.0000 Cl  0  0
   -0.6768   -2.5379    0.0000 Cl  0  0
    3.5398   -2.5370    0.0000 C   0  0
    3.2832   -3.3257    0.0000 C   0  0
    4.0970   -3.1473    0.0000 C   0  0
    4.1157   -1.9655    0.0000 C   0  0
    3.2737   -4.1425    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
  3  5  2  0
 11 12  1  0
  1  2  1  0
  7 13  1  0
  9  2  1  0
  2  3  1  0
  3 15  1  0
 14 15  1  0
 14 16  1  0
 16 15  1  0
  1  4  2  0
 14 17  1  0
 14  1  1  0
 15 18  1  0
M  END
> <Source_Id>
C10986

> <Synonyms>
Procymidone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Procymidone

> <Canonical_Smiles>
CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3

> <MMDid>
7975

> <Molecular_Formula>
C13H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.01668442

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    1.0625   -5.4042    0.0000 C   0  0
    1.3193   -4.6201    0.0000 C   0  0
    0.6500   -4.1333    0.0000 C   0  0
   -0.0192   -4.6201    0.0000 N   0  0
    0.2375   -5.4042    0.0000 C   0  0
   -2.1667   -3.3792    0.0000 C   0  0
   -2.1667   -4.2083    0.0000 C   0  0
   -1.4463   -4.6208    0.0000 C   0  0
   -0.7301   -4.2083    0.0000 C   0  0
   -0.7301   -3.3792    0.0000 C   0  0
   -1.4463   -2.9625    0.0000 C   0  0
   -1.4453   -2.1333    0.0000 Cl  0  0
   -2.8851   -4.6212    0.0000 Cl  0  0
    0.6499   -3.3083    0.0000 O   0  0
   -0.2467   -6.0722    0.0000 O   0  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
  1  2  1  0
  7 13  1  0
  9  4  1  0
  2  3  1  0
  3 14  2  0
  3  4  1  0
  5 15  2  0
M  END
> <Source_Id>
C10987

> <Synonyms>
N-(3,5-Dichlorophenyl)succinimide
 NDPS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(3,5-Dichlorophenyl)succinimide

> <Canonical_Smiles>
Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O

> <MMDid>
7976

> <Molecular_Formula>
C10H7Cl2NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.98538442

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   -2.3167   -5.0542    0.0000 C   0  0
   -2.3208   -4.2250    0.0000 C   0  0
   -3.0416   -3.8119    0.0000 C   0  0
   -3.7581   -4.2322    0.0000 C   0  0
   -3.7539   -5.0614    0.0000 C   0  0
   -3.0332   -5.4703    0.0000 C   0  0
    4.1250   -5.4625    0.0000 C   0  0
    4.1208   -6.2917    0.0000 C   0  0
    4.8374   -6.7119    0.0000 C   0  0
    5.5581   -6.2989    0.0000 C   0  0
    5.5623   -5.4697    0.0000 C   0  0
    4.8457   -5.0536    0.0000 C   0  0
    1.2625   -5.4667    0.0000 C   0  0
    1.2625   -6.2958    0.0000 C   0  0
    1.9829   -6.7125    0.0000 C   0  0
    2.6990   -6.2958    0.0000 C   0  0
    2.6990   -5.4667    0.0000 C   0  0
    1.9829   -5.0542    0.0000 C   0  0
    3.4125   -5.0542    0.0000 O   0  0
    0.5458   -5.0542    0.0000 C   0  0
   -0.1708   -5.4667    0.0000 O   0  0
   -0.8875   -5.0542    0.0000 C   0  0
   -1.6000   -5.4667    0.0000 C   0  0
   -4.4792   -3.8125    0.0000 Cl  0  0
   -1.6000   -6.2917    0.0000 C   0  0
   -0.8875   -6.7042    0.0000 C   0  0
   -2.3208   -6.7042    0.0000 C   0  0
   -0.8917   -4.2250    0.0000 O   0  0
    0.5417   -4.2250    0.0000 C   0  0
    0.5375   -3.3958    0.0000 N   0  0
  4  5  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  6  1  0
 17 19  1  0
 19  7  1  0
  7  8  2  0
 13 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 23  1  1  0
 11 12  2  0
  4 24  1  0
 12  7  1  0
 23 25  1  0
  6  1  2  0
 25 26  1  0
 25 27  1  0
  1  2  1  0
 22 28  2  0
  2  3  2  0
 20 29  1  0
  3  4  1  0
 29 30  3  0
M  END
> <Source_Id>
C10988
D07952

> <Synonyms>
Fenvalerate
 Pydrin
Fenvalerate (BAN)
 Acadrex (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fenvalerate

> <Canonical_Smiles>
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3

> <MMDid>
7977

> <Molecular_Formula>
C25H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.12882171

$$$$

  SciTegic01210910582D

 35 37  0  0  0  0            999 V2000
    2.2042  -12.1042    0.0000 C   0  0
    1.4833  -11.6875    0.0000 C   0  0
    0.7636  -12.1061    0.0000 C   0  0
    0.7647  -12.9371    0.0000 C   0  0
    1.4855  -13.3496    0.0000 C   0  0
    2.2053  -12.9352    0.0000 C   0  0
    2.9167  -11.6875    0.0000 N   0  0
    9.3625  -12.1000    0.0000 C   0  0
    9.3583  -12.9292    0.0000 C   0  0
   10.0749  -13.3453    0.0000 C   0  0
   10.7956  -12.9364    0.0000 C   0  0
   10.7998  -12.1072    0.0000 C   0  0
   10.0832  -11.6869    0.0000 C   0  0
    6.5000  -12.1042    0.0000 C   0  0
    6.5000  -12.9333    0.0000 C   0  0
    7.2204  -13.3458    0.0000 C   0  0
    7.9324  -12.9333    0.0000 C   0  0
    7.9324  -12.1042    0.0000 C   0  0
    7.2204  -11.6875    0.0000 C   0  0
    8.6458  -11.6875    0.0000 O   0  0
    5.7833  -11.6875    0.0000 C   0  0
    5.0667  -12.1042    0.0000 O   0  0
    4.3500  -11.6875    0.0000 C   0  0
    3.6333  -12.1042    0.0000 C   0  0
    3.6333  -12.9292    0.0000 C   0  0
    4.3500  -13.3375    0.0000 C   0  0
    2.9125  -13.3375    0.0000 C   0  0
    4.3458  -10.8583    0.0000 O   0  0
    5.7792  -10.8583    0.0000 C   0  0
    5.7750  -10.0292    0.0000 N   0  0
    1.4792  -10.8583    0.0000 Cl  0  0
    0.0458  -13.3417    0.0000 C   0  0
    0.0458  -14.1667    0.0000 F   0  0
   -0.6750  -12.9292    0.0000 F   0  0
   -0.6750  -13.7542    0.0000 F   0  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5  6  2  0
 18 20  1  0
 20  8  1  0
  6  1  1  0
 14 21  1  0
  8  9  2  0
 21 22  1  0
  9 10  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 24  7  1  0
 11 12  1  0
 24 25  1  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 25 27  1  0
 23 28  2  0
  1  7  1  0
 21 29  1  0
  1  2  2  0
 29 30  3  0
  2  3  1  0
  2 31  1  0
  3  4  2  0
  4 32  1  0
  4  5  1  0
 32 33  1  0
 14 15  2  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
M  END
> <Source_Id>
C10989

> <Synonyms>
Fluvalinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluvalinate

> <Canonical_Smiles>
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2

> <MMDid>
7978

> <Molecular_Formula>
C26H22ClF3N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.12710531

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   -2.1416   -4.6583    0.0000 C   0  0
   -2.1416   -5.4833    0.0000 C   0  0
   -1.4254   -5.8958    0.0000 C   0  0
   -1.4254   -4.2458    0.0000 C   0  0
   -0.7134   -4.6583    0.0000 C   0  0
   -0.7169   -5.4853    0.0000 C   0  0
    0.0686   -5.7442    0.0000 C   0  0
    0.5574   -5.0771    0.0000 N   0  0
    0.0741   -4.4060    0.0000 C   0  0
    0.3324   -3.6225    0.0000 O   0  0
    0.3203   -6.5299    0.0000 O   0  0
    1.3824   -5.0805    0.0000 C   0  0
    1.7881   -5.7971    0.0000 C   0  0
    2.6131   -5.8005    0.0000 C   0  0
    3.0286   -5.0878    0.0000 C   0  0
    2.6190   -4.3716    0.0000 C   0  0
    1.7940   -4.3682    0.0000 C   0  0
    1.3711   -6.5090    0.0000 F   0  0
    3.0345   -3.6588    0.0000 O   0  0
    3.8595   -3.6623    0.0000 C   0  0
    4.2749   -2.9495    0.0000 C   0  0
    5.0999   -2.9529    0.0000 O   0  0
    3.8654   -2.2333    0.0000 O   0  0
    5.5154   -2.2402    0.0000 C   0  0
    6.3404   -2.2436    0.0000 C   0  0
    6.7559   -1.5309    0.0000 C   0  0
    7.5808   -1.5343    0.0000 C   0  0
    7.9963   -0.8215    0.0000 C   0  0
    3.8535   -5.0912    0.0000 Cl  0  0
  5  6  2  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 13 18  1  0
  8  9  1  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  9 10  2  0
 21 22  1  0
 21 23  2  0
  7 11  2  0
 22 24  1  0
  1  2  1  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
  3  6  1  0
 27 28  1  0
  5  4  1  0
 15 29  1  0
M  END
> <Source_Id>
C10990

> <Synonyms>
Flumiclorac pentyl
 S-23031

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flumiclorac pentyl

> <Canonical_Smiles>
CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl

> <MMDid>
7979

> <Molecular_Formula>
C21H23ClFNO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.12487991

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    3.2750  -12.2792    0.0000 C   0  0
    2.8583  -11.5625    0.0000 C   0  0
    2.4479  -12.2859    0.0000 C   0  0
    7.2083  -13.0667    0.0000 O   0  0
    7.4651  -12.2826    0.0000 C   0  0
    6.7958  -11.7958    0.0000 C   0  0
    6.1266  -12.2826    0.0000 C   0  0
    6.3833  -13.0667    0.0000 C   0  0
    8.8917  -12.2833    0.0000 C   0  0
    8.8917  -13.1083    0.0000 C   0  0
    9.6079  -13.5208    0.0000 C   0  0
   10.3199  -13.1083    0.0000 C   0  0
   10.3199  -12.2833    0.0000 C   0  0
    9.6079  -11.8708    0.0000 C   0  0
    8.1792  -11.8708    0.0000 C   0  0
    5.4125  -11.8667    0.0000 C   0  0
    4.7000  -12.2792    0.0000 O   0  0
    3.9875  -11.8667    0.0000 C   0  0
    1.7333  -11.8708    0.0000 C   0  0
    1.0208  -12.2833    0.0000 C   0  0
    0.3083  -11.8708    0.0000 C   0  0
    1.0167  -13.1083    0.0000 C   0  0
    2.4417  -10.8458    0.0000 C   0  0
    3.2667  -10.8458    0.0000 C   0  0
    3.9833  -11.0417    0.0000 O   0  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  7  1  0
  9 15  1  0
 15  5  1  0
  7  8  2  0
  7 16  1  0
  8  4  1  0
 16 17  1  0
  1  2  1  0
 17 18  1  0
 18  1  1  0
  1  3  1  0
  3 19  1  0
  3  2  1  0
 19 20  2  0
 20 21  1  0
  4  5  1  0
 20 22  1  0
  5  6  2  0
  2 23  1  0
  9 10  2  0
  2 24  1  0
 10 11  1  0
 18 25  2  0
M  END
> <Source_Id>
C10991

> <Synonyms>
Resmethrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Resmethrin

> <Canonical_Smiles>
CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C

> <MMDid>
7980

> <Molecular_Formula>
C22H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.188195

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    4.1609  -11.7841    0.0000 C   0  0
    3.7442  -11.0674    0.0000 C   0  0
    3.3338  -11.7909    0.0000 C   0  0
    7.0125  -11.7875    0.0000 C   0  0
    6.2984  -11.3716    0.0000 C   0  0
    5.5859  -11.7841    0.0000 O   0  0
    4.8734  -11.3716    0.0000 C   0  0
    2.6192  -11.3758    0.0000 C   0  0
    1.9067  -11.7883    0.0000 C   0  0
    1.1942  -11.3758    0.0000 C   0  0
    1.9026  -12.6133    0.0000 Cl  0  0
    3.3276  -10.3508    0.0000 C   0  0
    4.1526  -10.3508    0.0000 C   0  0
    4.8692  -10.5466    0.0000 O   0  0
    7.0125  -12.6125    0.0000 C   0  0
    7.7287  -13.0250    0.0000 C   0  0
    8.4407  -12.6125    0.0000 C   0  0
    8.4407  -11.7875    0.0000 C   0  0
    7.7287  -11.3750    0.0000 C   0  0
    7.7208  -10.5500    0.0000 F   0  0
    9.1500  -11.3708    0.0000 F   0  0
    9.1500  -13.0250    0.0000 C   0  0
    7.7208  -13.8500    0.0000 F   0  0
    6.2958  -13.0208    0.0000 F   0  0
    0.4750  -11.7833    0.0000 F   0  0
    1.1875  -10.5500    0.0000 F   0  0
    0.4750  -10.9625    0.0000 F   0  0
  6  7  1  0
  7 14  2  0
  7  1  1  0
  3  8  1  0
  1  2  1  0
  8  9  2  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 18 21  1  0
  1  3  1  0
 17 22  1  0
  9 11  1  0
 16 23  1  0
  5  6  1  0
 15 24  1  0
  2 12  1  0
 10 25  1  0
  3  2  1  0
 10 26  1  0
  2 13  1  0
 10 27  1  0
M  END
> <Source_Id>
C10992

> <Synonyms>
Tefluthrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tefluthrin

> <Canonical_Smiles>
Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)\C(F)(F)F)C2(C)C)c(F)c1F

> <MMDid>
7981

> <Molecular_Formula>
C17H14ClF7O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.05705511

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   -0.2833   -2.9625    0.0000 C   0  0
   -0.2833   -3.7875    0.0000 C   0  0
    0.4329   -4.2000    0.0000 C   0  0
    0.4329   -2.5500    0.0000 C   0  0
    1.1449   -2.9625    0.0000 C   0  0
    1.1414   -3.7895    0.0000 C   0  0
    1.9269   -4.0484    0.0000 C   0  0
    2.4157   -3.3813    0.0000 N   0  0
    1.9324   -2.7102    0.0000 C   0  0
    3.2407   -3.3847    0.0000 C   0  0
    3.6464   -4.1013    0.0000 C   0  0
    4.4714   -4.1047    0.0000 C   0  0
    4.8869   -3.3920    0.0000 C   0  0
    4.4773   -2.6758    0.0000 C   0  0
    3.6523   -2.6724    0.0000 C   0  0
    4.8928   -1.9630    0.0000 O   0  0
    5.7178   -1.9665    0.0000 C   0  0
    2.1907   -1.9267    0.0000 O   0  0
    2.1786   -4.8341    0.0000 O   0  0
    5.7118   -3.3954    0.0000 Cl  0  0
    3.2294   -4.8132    0.0000 F   0  0
    6.1332   -1.2537    0.0000 C   0  0
    6.1273   -2.6827    0.0000 C   0  0
    6.5368   -3.3988    0.0000 C   0  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  2  0
 14 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
  9 18  2  0
  8  9  1  0
  7 19  2  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 11 21  1  0
  8 10  1  0
 17 22  1  0
 17 23  1  0
  1  2  1  0
 23 24  3  0
M  END
> <Source_Id>
C10993

> <Synonyms>
Flumipropyn
 S-23121

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flumipropyn

> <Canonical_Smiles>
CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C

> <MMDid>
7982

> <Molecular_Formula>
C18H15ClFNO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.07244991

$$$$

  SciTegic01210910582D

 35 37  0  0  0  0            999 V2000
    2.9167  -13.4958    0.0000 C   0  0
    2.2000  -13.0792    0.0000 C   0  0
    1.4803  -13.4977    0.0000 C   0  0
    1.4814  -14.3288    0.0000 C   0  0
    2.2022  -14.7413    0.0000 C   0  0
    2.9178  -14.3269    0.0000 C   0  0
    7.2167  -13.4875    0.0000 C   0  0
    7.2125  -14.3167    0.0000 C   0  0
    7.9249  -14.7328    0.0000 C   0  0
    8.6456  -14.3239    0.0000 C   0  0
    8.6498  -13.4947    0.0000 C   0  0
    7.9332  -13.0744    0.0000 C   0  0
    5.0625   -9.7625    0.0000 C   0  0
    5.0625  -10.5917    0.0000 N   0  0
    5.7829  -11.0083    0.0000 C   0  0
    6.4990  -10.5917    0.0000 N   0  0
    6.4990   -9.7625    0.0000 C   0  0
    5.7829   -9.3500    0.0000 C   0  0
    5.3583   -8.6292    0.0000 C   0  0
    6.1875   -8.6292    0.0000 C   0  0
    5.7839  -11.8375    0.0000 N   0  0
    5.0658  -12.2509    0.0000 N   0  0
    5.0668  -13.0801    0.0000 C   0  0
    5.7833  -13.4917    0.0000 C   0  0
    6.5000  -13.0750    0.0000 C   0  0
    4.3500  -13.4958    0.0000 C   0  0
    3.6333  -13.0792    0.0000 C   0  0
    9.3622  -14.7400    0.0000 C   0  0
    0.7633  -14.7423    0.0000 C   0  0
    9.3580  -15.5691    0.0000 F   0  0
   10.0829  -14.3311    0.0000 F   0  0
   10.0750  -15.1542    0.0000 F   0  0
    0.0441  -14.3307    0.0000 F   0  0
    0.7644  -15.5714    0.0000 F   0  0
    0.0417  -15.1542    0.0000 F   0  0
 17 18  1  0
 18 13  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 18 20  1  0
  8  9  1  0
 15 21  2  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
 25  7  1  0
  6  1  1  0
 23 26  1  0
 26 27  2  0
 27  1  1  0
  1  2  2  0
 10 28  1  0
  2  3  1  0
  4 29  1  0
  3  4  2  0
 28 30  1  0
  4  5  1  0
 28 31  1  0
 13 14  1  0
 28 32  1  0
 14 15  1  0
 29 33  1  0
 15 16  1  0
 29 34  1  0
 16 17  1  0
 29 35  1  0
M  END
> <Source_Id>
C10994

> <Synonyms>
Amdro
 Hydramethylnon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amdro

> <Canonical_Smiles>
CC1(C)CNC(=NN=C(\C=C\c2ccc(cc2)C(F)(F)F)\C=C\c3ccc(cc3)C(F)(F)F)NC1

> <MMDid>
7983

> <Molecular_Formula>
C25H24F6N4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
0

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.1905152

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   24.8705  -17.3264    0.0000 C   0  0
   24.8634  -18.7281    0.0000 C   0  0
   26.0678  -19.4316    0.0000 C   0  0
   27.2862  -18.7403    0.0000 C   0  0
   27.2933  -17.3386    0.0000 C   0  0
   26.0818  -16.6281    0.0000 C   0  0
   15.1848  -17.3476    0.0000 C   0  0
   15.1848  -18.7492    0.0000 C   0  0
   16.4027  -19.4466    0.0000 C   0  0
   17.6064  -18.7492    0.0000 C   0  0
   17.6064  -17.3476    0.0000 C   0  0
   16.4027  -16.6431    0.0000 C   0  0
   18.8124  -16.6431    0.0000 N   0  0
   20.0241  -17.3405    0.0000 C   0  0
   21.2357  -16.6360    0.0000 N   0  0
   22.4472  -17.3334    0.0000 C   0  0
   23.6588  -16.6291    0.0000 N   0  0
   21.2327  -15.2343    0.0000 C   0  0
   13.9702  -19.4473    0.0000 C   0  0
   18.8217  -19.4458    0.0000 C   0  0
   23.6450  -19.4194    0.0000 C   0  0
   28.4976  -19.4439    0.0000 C   0  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17  1  1  0
  4  5  1  0
 15 18  1  0
  5  6  2  0
  8 19  1  0
  7  8  2  0
 10 20  1  0
  8  9  1  0
  2 21  1  0
  9 10  2  0
  4 22  1  0
M  END
> <Source_Id>
C10995
D02380

> <Synonyms>
Amitraz
 Mitac
Amitraz (USP/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Amitraz

> <Canonical_Smiles>
CN(\C=N\c1ccc(C)cc1C)\C=N\c2ccc(C)cc2C

> <MMDid>
7984

> <Molecular_Formula>
C19H23N3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.189197

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    4.7167  -12.4333    0.0000 C   0  0
    6.1532  -12.4333    0.0000 N   0  0
    5.4370  -12.0208    0.0000 C   0  0
    5.4381  -11.1917    0.0000 O   0  0
    6.8667  -12.0208    0.0000 N   0  0
    7.5833  -12.4292    0.0000 C   0  0
    6.8640  -11.1917    0.0000 C   0  0
    4.0042  -12.0208    0.0000 C   0  0
    3.2875  -12.4292    0.0000 C   0  0
    2.5708  -12.0167    0.0000 O   0  0
    3.2857  -13.2583    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  3  4  2  0
  1  8  1  0
  2  3  1  0
  8  9  1  0
  2  5  1  0
  9 10  1  0
  3  1  1  0
  9 11  2  0
M  END
> <Source_Id>
C10996

> <Synonyms>
Daminozide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Daminozide

> <Canonical_Smiles>
CN(C)NC(=O)CCC(=O)O

> <MMDid>
7985

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    1.2833  -10.9208    0.0000 N   0  0
    1.9542  -10.5333    0.0000 C   0  0
    2.6250  -10.9167    0.0000 C   0  0
    3.3000  -10.5292    0.0000 C   0  0
    3.9708  -10.9125    0.0000 C   0  0
    4.6417  -10.5250    0.0000 C   0  0
    5.3125  -10.9083    0.0000 C   0  0
    5.9875  -10.5208    0.0000 C   0  0
    6.6583  -10.9042    0.0000 C   0  0
    7.3292  -10.5167    0.0000 N   0  0
    8.0000  -10.9000    0.0000 C   0  0
    8.6708  -10.5125    0.0000 N   0  0
    8.0018  -11.6792    0.0000 N   0  0
    1.2833  -12.9667    0.0000 C   0  0
    1.9542  -13.3542    0.0000 C   0  0
    2.6250  -12.9625    0.0000 C   0  0
    3.3000  -13.3500    0.0000 C   0  0
    3.9708  -12.9625    0.0000 C   0  0
    4.6417  -13.3458    0.0000 C   0  0
    5.3125  -12.9583    0.0000 C   0  0
    5.9875  -13.3417    0.0000 C   0  0
    6.6583  -12.9542    0.0000 N   0  0
    7.3292  -13.3375    0.0000 C   0  0
    8.0000  -12.9500    0.0000 N   0  0
    7.3310  -14.1167    0.0000 N   0  0
 11 13  2  0
  6  7  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1 14  1  0
  1  2  1  0
 23 25  2  0
M  END
> <Source_Id>
C10997
GUAZATINE

> <Synonyms>
Guazatine
 Iminoctadine
guazatine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Guazatine

> <Canonical_Smiles>
NC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N

> <MMDid>
7986

> <Molecular_Formula>
C18H41N7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.342343

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    4.8125  -11.9750    0.0000 C   0  0
    5.5292  -12.3875    0.0000 C   0  0
    6.2427  -11.9767    0.0000 C   0  0
    6.2436  -11.1492    0.0000 C   0  0
    5.5311  -10.7326    0.0000 C   0  0
    4.8135  -11.1475    0.0000 C   0  0
    2.6583  -12.3875    0.0000 C   0  0
    2.6583  -13.2167    0.0000 C   0  0
    3.3787  -13.6333    0.0000 C   0  0
    4.0949  -13.2167    0.0000 C   0  0
    4.0949  -12.3875    0.0000 C   0  0
    3.3787  -11.9750    0.0000 C   0  0
    6.9628  -10.7334    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11  1  1  0
  6  1  1  0
  4 13  1  0
M  END
> <Source_Id>
C10998

> <Synonyms>
4-Aminobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Aminobiphenyl

> <Canonical_Smiles>
Nc1ccc(cc1)c2ccccc2

> <MMDid>
7987

> <Molecular_Formula>
C12H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.089149

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    5.7833  -11.6167    0.0000 C   0  0
    5.7792  -12.4458    0.0000 C   0  0
    6.4957  -12.8661    0.0000 C   0  0
    7.2164  -12.4530    0.0000 C   0  0
    7.2206  -11.6239    0.0000 C   0  0
    6.5041  -11.2078    0.0000 C   0  0
    2.9167  -11.6208    0.0000 C   0  0
    2.9167  -12.4500    0.0000 C   0  0
    3.6370  -12.8667    0.0000 C   0  0
    4.3532  -12.4500    0.0000 C   0  0
    4.3532  -11.6208    0.0000 C   0  0
    3.6370  -11.2083    0.0000 C   0  0
    5.0667  -11.2083    0.0000 C   0  0
    2.2024  -11.2080    0.0000 Cl  0  0
    7.9372  -11.2150    0.0000 Cl  0  0
    7.9288  -12.8733    0.0000 N   0  0
    2.2024  -12.8670    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  7 14  1  0
  1  2  2  0
  5 15  1  0
  2  3  1  0
  4 16  1  0
  3  4  2  0
  8 17  1  0
M  END
> <Source_Id>
C10999

> <Synonyms>
4,4'-Methylene-bis-(2-chloroaniline)
 Methylenebis(chloroaniline)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Methylene-bis-(2-chloroaniline)

> <Canonical_Smiles>
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl

> <MMDid>
7988

> <Molecular_Formula>
C13H12Cl2N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.03775342

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    4.3958  -11.4750    0.0000 C   0  0
    4.3958  -12.3042    0.0000 C   0  0
    5.1162  -12.7208    0.0000 C   0  0
    5.8324  -12.3042    0.0000 C   0  0
    5.8324  -11.4750    0.0000 C   0  0
    5.1162  -11.0625    0.0000 C   0  0
    3.6774  -11.0621    0.0000 Cl  0  0
    6.5513  -11.0630    0.0000 Cl  0  0
    5.1172  -10.2333    0.0000 N   0  0
    5.1172  -13.5500    0.0000 N   0  3
    4.3991  -13.9634    0.0000 O   0  0
    5.8364  -13.9616    0.0000 O   0  5
  6  1  1  0
  1  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  6  9  1  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
M  CHG  2  10   1  12  -1
M  END
> <Source_Id>
C11000

> <Synonyms>
2,6-Dichloro-4-nitroaniline
 DCNA
 Dichloran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichloro-4-nitroaniline

> <Canonical_Smiles>
Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]

> <MMDid>
7989

> <Molecular_Formula>
C6H4Cl2N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.96498342

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    4.3458  -12.1792    0.0000 C   0  0
    4.3458  -13.0083    0.0000 C   0  0
    5.0662  -13.4250    0.0000 C   0  0
    5.7824  -13.0083    0.0000 C   0  0
    5.7824  -12.1792    0.0000 C   0  0
    5.0662  -11.7667    0.0000 C   0  0
    3.6292  -11.7667    0.0000 C   0  0
    2.9125  -12.1792    0.0000 C   0  0
    6.4958  -11.7667    0.0000 C   0  0
    7.2125  -12.1750    0.0000 C   0  0
    5.0672  -10.9375    0.0000 N   0  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  6 11  1  0
M  END
> <Source_Id>
C11001

> <Synonyms>
2,6-Diethylaniline
 DEA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Diethylaniline

> <Canonical_Smiles>
CCc1cccc(CC)c1N

> <MMDid>
7990

> <Molecular_Formula>
C10H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.120449

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
    5.1990  -12.0738    0.0000 C   0  0
    5.9207  -12.4890    0.0000 C   0  0
    5.9191  -13.3215    0.0000 C   0  0
    5.1993  -13.7370    0.0000 C   0  0
    4.4812  -13.3199    0.0000 C   0  0
    4.4792  -12.4893    0.0000 C   0  0
    5.2004  -11.2449    0.0000 O   0  0
    4.4844  -10.8314    0.0000 P   0  0
    4.4859  -10.0023    0.0000 O   0  0
    3.7689  -11.2504    0.0000 N   0  0
    6.6347  -12.0756    0.0000 C   0  0
    7.3472  -12.4911    0.0000 O   0  0
    6.6362  -11.2466    0.0000 O   0  0
    3.0529  -10.8369    0.0000 C   0  0
    3.0528  -10.0136    0.0000 C   0  0
    2.3374  -11.2560    0.0000 C   0  0
    5.1998   -9.5890    0.0000 C   0  0
    5.9123  -10.0046    0.0000 C   0  0
    4.4922  -11.6597    0.0000 S   0  0
    8.0634  -12.0817    0.0000 C   0  0
    8.7761  -12.4974    0.0000 C   0  0
    8.0670  -11.2568    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 11 13  2  0
  1  7  1  0
  1  2  2  0
  7  8  1  0
 10 14  1  0
  2  3  1  0
 14 15  1  0
  8  9  1  0
 14 16  1  0
  3  4  2  0
  9 17  1  0
  8 10  1  0
 17 18  1  0
  4  5  1  0
  8 19  2  0
 12 20  1  0
  2 11  1  0
 20 21  1  0
  5  6  2  0
 20 22  1  0
M  END
> <Source_Id>
C11002

> <Synonyms>
Isofenphos

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isofenphos

> <Canonical_Smiles>
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C

> <MMDid>
7991

> <Molecular_Formula>
C15H24NO4PS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.116367

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    3.7333  -11.6208    0.0000 C   0  0
    3.7333  -12.4500    0.0000 C   0  0
    4.4537  -12.8667    0.0000 C   0  0
    5.1699  -12.4500    0.0000 C   0  0
    5.1699  -11.6208    0.0000 C   0  0
    4.4537  -11.2083    0.0000 C   0  0
    4.4547  -10.3792    0.0000 N   0  0
    5.8888  -11.2089    0.0000 C   0  0
    4.4547  -13.6958    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
M  END
> <Source_Id>
C11003

> <Synonyms>
2,4-Dimethylaniline
 2,4-DMA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dimethylaniline

> <Canonical_Smiles>
Cc1ccc(N)c(C)c1

> <MMDid>
7992

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    4.3458  -12.1792    0.0000 C   0  0
    4.3458  -13.0083    0.0000 C   0  0
    5.0662  -13.4250    0.0000 C   0  0
    5.7824  -13.0083    0.0000 C   0  0
    5.7824  -12.1792    0.0000 C   0  0
    5.0662  -11.7667    0.0000 C   0  0
    3.6274  -11.7663    0.0000 C   0  0
    5.0672  -10.9375    0.0000 N   0  0
    6.5013  -11.7672    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  6  8  1  0
  2  3  1  0
  5  9  1  0
M  END
> <Source_Id>
C11004

> <Synonyms>
2,6-Dimethylaniline
 2,6-DMA
 2,6-Xylidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dimethylaniline

> <Canonical_Smiles>
Cc1cccc(C)c1N

> <MMDid>
7993

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    3.6292  -11.6292    0.0000 C   0  0
    3.6292  -12.4542    0.0000 C   0  0
    4.3495  -12.8667    0.0000 C   0  0
    5.0657  -12.4542    0.0000 C   0  0
    5.0657  -11.6292    0.0000 C   0  0
    4.3495  -11.2167    0.0000 C   0  0
    5.7792  -11.2167    0.0000 N   0  0
    6.4958  -11.6250    0.0000 C   0  0
    7.2125  -11.2125    0.0000 N   0  0
    7.9250  -11.6208    0.0000 C   0  0
    6.4917  -12.4500    0.0000 O   0  0
    7.2083  -10.3917    0.0000 C   0  0
    2.9125  -12.8625    0.0000 C   0  0
    2.9125  -13.6833    0.0000 C   0  0
    2.1958  -12.4500    0.0000 C   0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  8 11  2  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
  2 13  1  0
 13 14  1  0
  5  7  1  0
 13 15  1  0
M  END
> <Source_Id>
C11005

> <Synonyms>
Isoproturon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoproturon

> <Canonical_Smiles>
CC(C)c1ccc(NC(=O)N(C)C)cc1

> <MMDid>
7994

> <Molecular_Formula>
C12H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.141913

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    3.6250  -11.5958    0.0000 C   0  0
    3.6250  -12.4250    0.0000 C   0  0
    4.3454  -12.8417    0.0000 C   0  0
    5.0615  -12.4250    0.0000 C   0  0
    5.0615  -11.5958    0.0000 C   0  0
    4.3454  -11.1833    0.0000 C   0  0
    4.3464  -10.3542    0.0000 C   0  0
    5.7805  -11.1839    0.0000 N   0  3
    4.3464  -13.6708    0.0000 N   0  3
    6.4988  -11.5969    0.0000 O   0  0
    5.7811  -10.3547    0.0000 O   0  5
    3.6283  -14.0842    0.0000 O   0  0
    5.0656  -14.0824    0.0000 O   0  5
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
  9 13  1  0
M  CHG  4   8   1   9   1  11  -1  13  -1
M  END
> <Source_Id>
C11006

> <Synonyms>
2,4-Dinitrotoluene
 2,4-DNT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dinitrotoluene

> <Canonical_Smiles>
Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
7995

> <Molecular_Formula>
C7H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.032758

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    2.7792  -11.6833    0.0000 C   0  0
    2.7792  -12.5125    0.0000 C   0  0
    3.4995  -12.9292    0.0000 C   0  0
    4.2157  -12.5125    0.0000 C   0  0
    4.2157  -11.6833    0.0000 C   0  0
    3.4995  -11.2708    0.0000 C   0  0
    4.9292  -11.2708    0.0000 N   0  0
    5.6458  -11.6792    0.0000 C   0  0
    6.3625  -11.2667    0.0000 N   0  0
    7.0750  -11.6750    0.0000 O   0  0
    5.6417  -12.5083    0.0000 O   0  0
    6.3583  -10.4375    0.0000 C   0  0
    2.0625  -12.9250    0.0000 Cl  0  0
    3.4917  -13.7583    0.0000 Cl  0  0
    7.7917  -11.2583    0.0000 C   0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  8 11  2  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
  2 13  1  0
  3 14  1  0
  5  7  1  0
 10 15  1  0
M  END
> <Source_Id>
C11007

> <Synonyms>
Linuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Linuron

> <Canonical_Smiles>
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1

> <MMDid>
7996

> <Molecular_Formula>
C9H10Cl2N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.01193342

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    4.3458  -12.3000    0.0000 C   0  0
    4.3458  -13.1292    0.0000 C   0  0
    5.0662  -13.5458    0.0000 C   0  0
    5.7824  -13.1292    0.0000 C   0  0
    5.7824  -12.3000    0.0000 C   0  0
    5.0662  -11.8875    0.0000 C   0  0
    6.5013  -11.8880    0.0000 N   0  3
    3.6274  -11.8871    0.0000 N   0  3
    5.0672  -11.0583    0.0000 C   0  0
    7.2196  -12.3011    0.0000 O   0  0
    6.5019  -11.0589    0.0000 O   0  5
    3.6278  -11.0580    0.0000 O   0  5
    2.9086  -12.2993    0.0000 O   0  0
  5  7  1  0
  1  2  2  0
  1  8  1  0
  2  3  1  0
  6  9  1  0
  3  4  2  0
  7 10  2  0
  4  5  1  0
  7 11  1  0
  5  6  2  0
  8 12  1  0
  6  1  1  0
  8 13  2  0
M  CHG  4   7   1   8   1  11  -1  12  -1
M  END
> <Source_Id>
C11008

> <Synonyms>
2,6-Dinitrotoluene
 2,6-DNT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dinitrotoluene

> <Canonical_Smiles>
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
7997

> <Molecular_Formula>
C7H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.032758

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    2.7792  -11.6833    0.0000 C   0  0
    2.7792  -12.5125    0.0000 C   0  0
    3.4995  -12.9292    0.0000 C   0  0
    4.2157  -12.5125    0.0000 C   0  0
    4.2157  -11.6833    0.0000 C   0  0
    3.4995  -11.2708    0.0000 C   0  0
    4.9292  -11.2708    0.0000 N   0  0
    5.6458  -11.6792    0.0000 C   0  0
    6.3625  -11.2667    0.0000 N   0  0
    7.0750  -11.6750    0.0000 O   0  0
    5.6417  -12.5083    0.0000 O   0  0
    6.3583  -10.4375    0.0000 C   0  0
    2.0625  -12.9250    0.0000 Br  0  0
    3.4917  -13.7583    0.0000 Cl  0  0
    7.7917  -11.2583    0.0000 C   0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  8 11  2  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
  2 13  1  0
  3 14  1  0
  5  7  1  0
 10 15  1  0
M  END
> <Source_Id>
C11009

> <Synonyms>
Chlorbromuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorbromuron

> <Canonical_Smiles>
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1

> <MMDid>
7998

> <Molecular_Formula>
C9H10BrClN2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.96141831

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    3.9875  -12.1792    0.0000 C   0  0
    3.9875  -13.0083    0.0000 C   0  0
    4.7079  -13.4250    0.0000 C   0  0
    5.4199  -13.0083    0.0000 C   0  0
    5.4199  -12.1792    0.0000 C   0  0
    4.7079  -11.7667    0.0000 C   0  0
    4.7089  -10.9375    0.0000 N   0  0
    6.1388  -11.7672    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
M  END
> <Source_Id>
C11010
DB02403

> <Synonyms>
2-Fluoroaniline
2-Fluoroaniline

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Fluoroaniline

> <Canonical_Smiles>
Nc1ccccc1F

> <MMDid>
7999

> <Molecular_Formula>
C6H6FN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.0484272

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   14.8834  -14.9208    0.0000 C   0  0
   14.8834  -15.7500    0.0000 C   0  0
   15.6037  -16.1625    0.0000 C   0  0
   16.3199  -15.7500    0.0000 C   0  0
   16.3199  -14.9208    0.0000 C   0  0
   15.6037  -14.5042    0.0000 C   0  0
   17.0334  -14.5083    0.0000 N   0  0
   17.7500  -14.9250    0.0000 C   0  0
   18.4667  -14.5125    0.0000 N   0  0
   19.1792  -14.9292    0.0000 C   0  0
   14.1667  -16.1625    0.0000 O   0  0
   17.7459  -15.7542    0.0000 O   0  0
   18.4625  -13.6833    0.0000 C   0  0
   15.6047  -16.9875    0.0000 Cl  0  0
   13.4528  -15.7490    0.0000 C   0  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  2 11  1  0
  5  6  2  0
  6  1  1  0
  8 12  2  0
  5  7  1  0
  9 13  1  0
  3 14  1  0
  1  2  2  0
 11 15  1  0
M  END
> <Source_Id>
C11011

> <Synonyms>
Metoxuron
 Dosanex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metoxuron

> <Canonical_Smiles>
COc1ccc(NC(=O)N(C)C)cc1Cl

> <MMDid>
8000

> <Molecular_Formula>
C10H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.06655571

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    2.8083  -12.8000    0.0000 C   0  0
    2.0917  -12.3833    0.0000 C   0  0
    1.3782  -12.7983    0.0000 C   0  0
    1.3772  -13.6258    0.0000 C   0  0
    2.0897  -14.0383    0.0000 C   0  0
    2.8073  -13.6275    0.0000 C   0  0
    7.8208  -12.3833    0.0000 C   0  0
    7.8208  -11.5542    0.0000 C   0  0
    7.1005  -11.1417    0.0000 C   0  0
    6.3885  -11.5542    0.0000 C   0  0
    6.3885  -12.3833    0.0000 C   0  0
    7.1005  -12.8000    0.0000 C   0  0
    5.6750  -12.8000    0.0000 C   0  0
    4.9583  -12.3833    0.0000 N   0  0
    4.2417  -12.8000    0.0000 C   0  0
    3.5250  -12.3833    0.0000 N   0  0
    8.5417  -11.1458    0.0000 Cl  0  0
    4.9647  -11.5532    0.0000 C   0  0
    5.6363  -11.0682    0.0000 C   0  0
    5.3772  -10.2794    0.0000 C   0  0
    4.5481  -10.2795    0.0000 C   0  0
    4.2931  -11.0683    0.0000 C   0  0
    4.2458  -13.6292    0.0000 O   0  0
 11 12  2  0
 12  7  1  0
  6  1  2  0
 11 13  1  0
 13 14  1  0
  1  2  1  0
 14 15  1  0
  2  3  2  0
 15 16  1  0
 16  1  1  0
  3  4  1  0
  8 17  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 14 18  1  0
 10 11  1  0
 15 23  2  0
M  END
> <Source_Id>
C11012

> <Synonyms>
Pencycuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pencycuron

> <Canonical_Smiles>
Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1

> <MMDid>
8001

> <Molecular_Formula>
C19H21ClN2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.13424071

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    3.9875  -12.1042    0.0000 C   0  0
    3.9875  -12.9333    0.0000 C   0  0
    4.7079  -13.3458    0.0000 C   0  0
    5.4199  -12.9333    0.0000 C   0  0
    5.4199  -12.1042    0.0000 C   0  0
    4.7079  -11.6875    0.0000 C   0  0
    4.7089  -10.8583    0.0000 N   0  0
    6.1388  -13.3453    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  4  8  1  0
M  END
> <Source_Id>
C11013

> <Synonyms>
3-Fluoroaniline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluoroaniline

> <Canonical_Smiles>
Nc1cccc(F)c1

> <MMDid>
8002

> <Molecular_Formula>
C6H6FN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.0484272

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    4.3458  -11.6833    0.0000 C   0  0
    4.3458  -12.5125    0.0000 C   0  0
    5.0662  -12.9292    0.0000 C   0  0
    5.7824  -12.5125    0.0000 C   0  0
    5.7824  -11.6833    0.0000 C   0  0
    5.0662  -11.2708    0.0000 C   0  0
    5.0672  -10.4417    0.0000 N   0  0
    5.0672  -13.7583    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  3  8  1  0
M  END
> <Source_Id>
C11014

> <Synonyms>
4-Fluoroaniline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluoroaniline

> <Canonical_Smiles>
Nc1ccc(F)cc1

> <MMDid>
8003

> <Molecular_Formula>
C6H6FN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.0484272

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   10.1626   -6.5575    0.0000 C   0  0
    9.4502   -6.9744    0.0000 S   0  0
    8.7334   -6.5579    0.0000 C   0  0
    8.0169   -6.9748    0.0000 C   0  0
    7.3001   -6.5583    0.0000 N   0  0
    6.5835   -6.9752    0.0000 O   0  0
    5.8668   -6.5587    0.0000 C   0  0
    5.1502   -6.9756    0.0000 N   0  0
    4.4376   -6.5591    0.0000 C   0  0
    8.3207   -5.8414    0.0000 C   0  0
    5.8707   -5.7296    0.0000 O   0  0
    9.1499   -5.8412    0.0000 C   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  2  0
  3 10  1  0
  2  3  1  0
  7 11  2  0
  5  6  1  0
  3 12  1  0
M  END
> <Source_Id>
C11015

> <Synonyms>
Aldicarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aldicarb

> <Canonical_Smiles>
CNC(=O)O\N=C\C(C)(C)SC

> <MMDid>
8004

> <Molecular_Formula>
C7H14N2O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.077599

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    5.7792  -11.9875    0.0000 C   0  0
    5.7750  -12.8167    0.0000 C   0  0
    6.4916  -13.2328    0.0000 C   0  0
    7.2123  -12.8239    0.0000 C   0  0
    7.2164  -11.9947    0.0000 C   0  0
    6.4999  -11.5744    0.0000 C   0  0
    2.9125  -11.9833    0.0000 C   0  0
    2.9125  -12.8125    0.0000 C   0  0
    3.6329  -13.2250    0.0000 C   0  0
    4.3490  -12.8125    0.0000 C   0  0
    4.3490  -11.9833    0.0000 C   0  0
    3.6329  -11.5667    0.0000 C   0  0
    5.0625  -11.5708    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
M  END
> <Source_Id>
C11016

> <Synonyms>
Diphenylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diphenylamine

> <Canonical_Smiles>
N(c1ccccc1)c2ccccc2

> <MMDid>
8005

> <Molecular_Formula>
C12H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.089149

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    5.1625  -13.6292    0.0000 C   0  0
    5.8749  -14.0411    0.0000 C   0  0
    6.5914  -13.6364    0.0000 C   0  0
    6.5956  -12.8072    0.0000 C   0  0
    1.6042  -11.5625    0.0000 C   0  0
    1.6042  -12.3875    0.0000 C   0  0
    2.3162  -12.8000    0.0000 C   0  0
    3.0324  -12.3875    0.0000 C   0  0
    3.0324  -11.5625    0.0000 C   0  0
    2.3162  -11.1500    0.0000 C   0  0
    3.7375  -12.8000    0.0000 O   0  0
    4.4583  -12.3875    0.0000 C   0  0
    5.1667  -12.8000    0.0000 C   0  0
    5.8802  -12.3892    0.0000 C   0  0
    5.8811  -11.5659    0.0000 C   0  0
    5.1686  -11.1534    0.0000 C   0  0
    4.4593  -11.5642    0.0000 O   0  0
    3.7333  -11.1500    0.0000 C   0  0
    2.3083  -13.6292    0.0000 C   0  0
    5.1625  -10.3250    0.0000 O   0  0
    6.5917  -11.1500    0.0000 N   0  0
    7.3042  -11.5625    0.0000 O   0  0
    8.0167  -11.1500    0.0000 C   0  0
  8 11  1  0
 11 12  1  0
 13  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 14  2  0
  5  6  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6  7  1  0
 17 18  1  0
  7  8  2  0
  7 19  1  0
  8  9  1  0
 16 20  2  0
  9 10  2  0
 15 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C11017

> <Synonyms>
BAS 490 F
 Kresoxim-methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BAS 490 F

> <Canonical_Smiles>
CO\N=C(\C(=O)OC)/c1ccccc1COc2ccccc2C

> <MMDid>
8006

> <Molecular_Formula>
C18H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.131409

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    1.9458  -12.3000    0.0000 C   0  0
    1.9458  -13.1292    0.0000 C   0  0
    2.6662  -13.5458    0.0000 C   0  0
    2.6662  -11.8875    0.0000 C   0  0
    3.3824  -12.3000    0.0000 C   0  0
    3.3788  -13.1292    0.0000 C   0  0
    4.0957  -13.5489    0.0000 N   0  0
    4.8161  -13.1353    0.0000 N   0  0
    4.8196  -12.3061    0.0000 N   0  0
    4.1028  -11.8906    0.0000 C   0  0
    5.5333  -11.8917    0.0000 C   0  0
    6.2458  -12.3000    0.0000 S   0  0
    6.9625  -11.8875    0.0000 P   0  0
    4.0958  -11.0583    0.0000 O   0  0
    6.9625  -11.0625    0.0000 O   0  0
    6.2458  -10.6500    0.0000 C   0  0
    7.6792  -12.2958    0.0000 O   0  0
    7.6792  -13.1208    0.0000 C   0  0
    7.6792  -11.4667    0.0000 S   0  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 10 14  2  0
  5  4  2  0
 13 15  1  0
  4  1  1  0
 15 16  1  0
  5  6  1  0
 13 17  1  0
  6  7  1  0
 17 18  1  0
  7  8  2  0
 13 19  2  0
M  END
> <Source_Id>
C11018

> <Synonyms>
Azinphos methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azinphos methyl

> <Canonical_Smiles>
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O

> <MMDid>
8007

> <Molecular_Formula>
C10H12N3O3PS2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.005771

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    4.1042  -12.4500    0.0000 C   0  0
    4.1042  -13.2792    0.0000 C   0  0
    4.8245  -13.6958    0.0000 C   0  0
    5.5407  -13.2792    0.0000 C   0  0
    5.5407  -12.4500    0.0000 C   0  0
    4.8245  -12.0375    0.0000 C   0  0
    4.8256  -11.2083    0.0000 N   0  0
    5.5447  -10.7926    0.0000 C   0  0
    5.5458   -9.9634    0.0000 C   0  0
    6.2587  -11.2101    0.0000 C   0  0
    6.9778  -10.7944    0.0000 C   0  0
    6.2555  -12.0380    0.0000 N   0  3
    3.3857  -12.0371    0.0000 N   0  3
    6.2555  -13.6953    0.0000 C   0  0
    4.8256  -14.5250    0.0000 C   0  0
    6.9708  -11.6167    0.0000 O   0  5
    6.9708  -12.4500    0.0000 O   0  0
    3.3862  -11.2080    0.0000 O   0  5
    2.6669  -12.4493    0.0000 O   0  0
    6.2608   -9.5518    0.0000 C   0  0
  8 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  5 12  1  0
  6  1  1  0
  1 13  1  0
  4 14  1  0
  6  7  1  0
  3 15  1  0
  1  2  2  0
 12 16  1  0
  7  8  1  0
 12 17  2  0
  2  3  1  0
 13 18  1  0
  8  9  1  0
 13 19  2  0
  3  4  2  0
  9 20  1  0
M  CHG  4  12   1  13   1  16  -1  18  -1
M  END
> <Source_Id>
C11019

> <Synonyms>
Pendimethalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pendimethalin

> <Canonical_Smiles>
CCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
8008

> <Molecular_Formula>
C13H19N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.137557

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    3.7333  -12.5125    0.0000 C   0  0
    3.7333  -13.3417    0.0000 C   0  0
    4.4537  -13.7583    0.0000 C   0  0
    5.1699  -13.3417    0.0000 C   0  0
    5.1699  -12.5125    0.0000 C   0  0
    4.4537  -12.1000    0.0000 C   0  0
    4.4547  -11.2708    0.0000 O   0  0
    5.1739  -10.8551    0.0000 C   0  0
    5.1749  -10.0259    0.0000 C   0  0
    5.8941   -9.6143    0.0000 O   0  0
    4.4568   -9.6125    0.0000 O   0  0
    5.8888  -12.1005    0.0000 Cl  0  0
    4.4547  -14.5875    0.0000 Cl  0  0
    5.8920  -11.2726    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  2  0
  5 12  1  0
  6  1  1  0
  3 13  1  0
  8 14  1  0
M  END
> <Source_Id>
C11020

> <Synonyms>
2,4-DP
 Dichlorprop
 2-(2,4-Dichlorophenoxy)propionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-DP

> <Canonical_Smiles>
CC(Oc1ccc(Cl)cc1Cl)C(=O)O

> <MMDid>
8009

> <Molecular_Formula>
C9H8Cl2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.98505042

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    2.7833  -12.5083    0.0000 C   0  0
    2.7792  -11.6792    0.0000 C   0  0
    2.0584  -11.2703    0.0000 C   0  0
    1.3419  -11.6864    0.0000 C   0  0
    1.3461  -12.5155    0.0000 C   0  0
    2.0668  -12.9286    0.0000 C   0  0
    4.2167  -11.6792    0.0000 C   0  0
    4.2167  -12.5083    0.0000 C   0  0
    4.9370  -12.9250    0.0000 C   0  0
    5.6532  -12.5083    0.0000 C   0  0
    5.6532  -11.6792    0.0000 C   0  0
    4.9370  -11.2667    0.0000 C   0  0
    6.3667  -11.2708    0.0000 O   0  0
    7.0792  -11.6833    0.0000 C   0  0
    7.7958  -11.2750    0.0000 C   0  0
    8.5125  -11.6875    0.0000 O   0  0
    9.2292  -11.2792    0.0000 C   0  0
    7.7976  -10.4458    0.0000 O   0  0
    7.0774  -12.5125    0.0000 C   0  0
    3.5000  -12.9250    0.0000 O   0  0
    0.6253  -11.2775    0.0000 Cl  0  0
    2.0709  -13.7578    0.0000 Cl  0  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 15 18  2  0
  5  6  2  0
 14 19  1  0
  7  8  2  0
  8 20  1  0
 20  1  1  0
  8  9  1  0
  4 21  1  0
  9 10  2  0
  6 22  1  0
M  END
> <Source_Id>
C11021

> <Synonyms>
Diclofop methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diclofop methyl

> <Canonical_Smiles>
COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1

> <MMDid>
8010

> <Molecular_Formula>
C16H14Cl2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.02691542

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    6.3049  -13.1008    0.0000 C   0  0
    6.3041  -13.9315    0.0000 C   0  0
    5.5847  -14.3467    0.0000 C   0  0
    4.8702  -13.9312    0.0000 C   0  0
    4.8675  -13.1026    0.0000 C   0  0
    5.5827  -12.6875    0.0000 C   0  0
    7.0207  -12.6856    0.0000 N   0  3
    7.7357  -13.0970    0.0000 O   0  0
    7.0221  -11.8570    0.0000 O   0  5
    4.1577  -14.3463    0.0000 C   0  0
    5.5872  -11.8609    0.0000 O   0  0
    4.8723  -11.4453    0.0000 P   0  0
    4.1566  -11.8563    0.0000 N   0  0
    3.4401  -11.4465    0.0000 C   0  0
    2.7243  -11.8575    0.0000 C   0  0
    2.0094  -11.4421    0.0000 C   0  0
    3.4451  -10.6158    0.0000 C   0  0
    4.8717  -10.6245    0.0000 O   0  0
    5.5874  -10.2135    0.0000 C   0  0
    6.3080  -10.6191    0.0000 C   0  0
    4.8901  -12.2768    0.0000 S   0  0
  4  5  2  0
  6 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 14 17  1  0
  2  3  2  0
 12 18  1  0
  7  9  1  0
 18 19  1  0
  3  4  1  0
 19 20  1  0
  4 10  1  0
 12 21  2  0
M  CHG  2   7   1   9  -1
M  END
> <Source_Id>
C11022

> <Synonyms>
Butamifos
 Cremart

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butamifos

> <Canonical_Smiles>
CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-]

> <MMDid>
8011

> <Molecular_Formula>
C13H21N2O4PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.095966

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    5.7799   -5.5591    0.0000 C   0  0
    5.7791   -6.3898    0.0000 C   0  0
    5.0597   -6.8050    0.0000 C   0  0
    4.3452   -6.3895    0.0000 C   0  0
    4.3425   -5.5609    0.0000 C   0  0
    5.0577   -5.1458    0.0000 C   0  0
    3.6327   -6.8046    0.0000 C   0  0
    5.0622   -4.3192    0.0000 O   0  0
    4.3473   -3.9036    0.0000 P   0  0
    3.6316   -4.3146    0.0000 N   0  0
    2.9151   -3.9048    0.0000 C   0  0
    2.1993   -4.3158    0.0000 C   0  0
    1.4844   -3.9004    0.0000 C   0  0
    2.9201   -3.0741    0.0000 C   0  0
    4.3467   -3.0828    0.0000 O   0  0
    5.0624   -2.6718    0.0000 C   0  0
    5.7830   -3.0774    0.0000 C   0  0
    4.3651   -4.7351    0.0000 S   0  0
    5.0538   -7.6310    0.0000 N   0  3
    4.3386   -8.0423    0.0000 O   0  5
    5.7676   -8.0446    0.0000 O   0  0
  5  6  1  0
  8  9  1  0
  6  1  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 11 14  1  0
  2  3  2  0
  9 15  1  0
 15 16  1  0
  3  4  1  0
 16 17  1  0
  4  7  1  0
  9 18  2  0
  4  5  2  0
  6  8  1  0
 19 20  1  0
 19 21  2  0
  3 19  1  0
M  CHG  2  19   1  20  -1
M  END
> <Source_Id>
C11023

> <Synonyms>
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Ethyl-O-(5-methyl-4-nitrophenyl)(1- methylpropyl)phosphoramidothioate

> <Canonical_Smiles>
CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+](=O)[O-]

> <MMDid>
8012

> <Molecular_Formula>
C13H21N2O4PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.095966

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    3.3421  -12.7545    0.0000 C   0  0
    2.5758  -13.0751    0.0000 N   0  0
    3.2721  -11.9266    0.0000 O   0  0
    4.7708  -12.7875    0.0000 C   0  0
    4.7708  -11.9583    0.0000 C   0  0
    5.4912  -11.5417    0.0000 C   0  0
    6.2074  -11.9583    0.0000 C   0  0
    6.2074  -12.7875    0.0000 C   0  0
    5.4912  -13.2000    0.0000 C   0  0
    6.9208  -11.5458    0.0000 O   0  0
    7.6375  -11.9625    0.0000 C   0  0
    8.3542  -11.5500    0.0000 C   0  0
    9.0708  -11.9667    0.0000 O   0  0
    9.7833  -11.5542    0.0000 C   0  0
   10.5000  -11.9708    0.0000 C   0  0
    7.6357  -12.7917    0.0000 C   0  0
    8.3560  -10.7208    0.0000 O   0  0
    4.0542  -13.2000    0.0000 O   0  0
    2.4656  -11.7360    0.0000 C   0  0
    2.0404  -12.4427    0.0000 C   0  0
    1.2141  -12.4291    0.0000 C   0  0
    0.8130  -11.7088    0.0000 C   0  0
    1.2383  -11.0022    0.0000 C   0  0
    2.0645  -11.0158    0.0000 C   0  0
    0.8375  -10.2748    0.0000 Cl  0  0
 11 12  1  0
  3  1  1  0
 12 13  1  0
 13 14  1  0
  4  5  2  0
 14 15  1  0
  5  6  1  0
 11 16  1  0
  6  7  2  0
 12 17  2  0
  7  8  1  0
  4 18  1  0
 18  1  1  0
  8  9  2  0
  9  4  1  0
  1  2  2  0
  7 10  1  0
  2 20  1  0
 10 11  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  2  0
 19  3  1  0
 23 25  1  0
M  END
> <Source_Id>
C11024
DB05252

> <Synonyms>
Fenoxaprop ethyl
ACCLAIM

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fenoxaprop ethyl

> <Canonical_Smiles>
CCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1

> <MMDid>
8013

> <Molecular_Formula>
C18H16ClNO5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.07170171

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    4.5630  -11.4083    0.0000 C   0  0
    4.5630  -13.0667    0.0000 C   0  0
    3.8510  -12.6542    0.0000 C   0  0
    3.8545  -11.8250    0.0000 C   0  0
    3.1376  -11.4053    0.0000 O   0  0
    2.4172  -11.8189    0.0000 C   0  0
    2.4137  -12.6481    0.0000 C   0  0
    3.1306  -13.0636    0.0000 C   0  0
    5.2833  -11.8250    0.0000 C   0  0
    5.2833  -12.6542    0.0000 C   0  0
    6.0020  -11.4083    0.0000 O   0  0
    6.7206  -11.8250    0.0000 P   0  0
    6.7204  -12.6542    0.0000 O   0  0
    7.4389  -13.0669    0.0000 C   0  0
    8.1576  -12.6546    0.0000 C   0  0
    7.4394  -11.4085    0.0000 O   0  0
    7.4417  -10.5875    0.0000 C   0  0
    6.7250  -10.1792    0.0000 C   0  0
    6.0042  -12.2417    0.0000 S   0  0
    3.1375  -13.8958    0.0000 C   0  0
    1.7000  -13.0667    0.0000 Cl  0  0
    1.7042  -11.4042    0.0000 O   0  0
  9 10  1  0
 12 11  1  0
 11  9  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 12  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  3  1  0
 12 19  2  0
  9  1  2  0
  8 20  1  0
  1  4  1  0
  7 21  1  0
  3  2  1  0
  6 22  2  0
M  END
> <Source_Id>
C11025
CPD-8964
D07750

> <Synonyms>
Coumaphos
coumaphos
Coumafos (INN)
 Coumaphos
 Meldane (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Coumaphos

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C

> <MMDid>
8014

> <Molecular_Formula>
C14H16ClO5PS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.01446071

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    0.1917  -13.8500    0.0000 O   0  0
    0.1875  -14.6792    0.0000 C   0  0
    0.9041  -15.0994    0.0000 C   0  0
    1.6289  -13.8572    0.0000 O   0  0
    0.9124  -13.4411    0.0000 P   0  0
    4.9125  -10.6333    0.0000 C   0  0
    5.6329  -10.2208    0.0000 O   0  0
    6.3490  -10.6333    0.0000 C   0  0
    6.3455  -11.4625    0.0000 C   0  0
    7.0582  -11.8822    0.0000 C   0  0
    7.7786  -11.4686    0.0000 C   0  0
    7.7821  -10.6394    0.0000 C   0  0
    7.0653  -10.2239    0.0000 C   0  0
    4.9125  -11.4625    0.0000 C   0  0  1  0  0  0
    5.6329  -11.8792    0.0000 C   0  0  1  0  0  0
    5.2218  -12.5980    0.0000 C   0  0  2  0  0  0
    4.4958  -12.1829    0.0000 C   0  0  2  0  0  0
    4.5058  -13.8523    0.0000 O   0  0
    5.2267  -13.4327    0.0000 C   0  0
    3.7798  -13.4413    0.0000 C   0  0
    3.7793  -12.6093    0.0000 C   0  0
    3.0621  -12.1916    0.0000 C   0  0
    3.0631  -13.8557    0.0000 C   0  0
    8.4958  -10.2250    0.0000 O   0  0
    9.2125  -10.6333    0.0000 P   0  0
    5.9417  -13.8417    0.0000 O   0  0
    5.9375  -13.0083    0.0000 Cl  0  0
    3.7750  -11.7667    0.0000 C   0  0
    6.3458  -12.2917    0.0000 C   0  0
    4.1917  -11.0500    0.0000 Cl  0  0
    4.1917  -10.2208    0.0000 O   0  0
    2.3384  -13.4417    0.0000 C   0  0
    2.3384  -12.6167    0.0000 C   0  0
    0.9083  -12.6167    0.0000 O   0  0
    0.1933  -12.2021    0.0000 C   0  0
   -0.5217  -12.6167    0.0000 C   0  0
    1.6250  -13.0167    0.0000 S   0  0
    9.2125  -11.4583    0.0000 O   0  0
    9.9292  -11.8750    0.0000 C   0  0
   10.6458  -11.4542    0.0000 C   0  0
    9.9292  -10.2208    0.0000 O   0  0
    9.9292   -9.3958    0.0000 C   0  0
    9.2083   -8.9792    0.0000 C   0  0
    8.4917  -11.0458    0.0000 S   0  0
  6 14  1  0
  8  9  2  0
 20 21  2  0
 21 22  1  0
 22 33  2  0
 32 23  2  0
 23 20  1  0
  9 10  1  0
 12 24  1  0
 10 11  2  0
 24 25  1  0
 11 12  1  0
 19 26  2  0
 12 13  2  0
 16 27  1  6
 13  8  1  0
 17 28  1  1
 15  9  1  0
 15 29  1  1
  8  7  1  0
 14 30  1  6
 17 14  1  0
  6 31  2  0
 14 15  1  0
 15 16  1  0
  4 32  1  0
 32 33  1  0
  7  6  1  0
  2  3  1  0
  4  5  1  0
  5 34  1  0
 34 35  1  0
 35 36  1  0
  5  1  1  0
  5 37  2  0
 16 17  1  0
 25 38  1  0
 17 21  1  0
 38 39  1  0
 20 18  1  0
 39 40  1  0
 18 19  1  0
 25 41  1  0
 19 16  1  0
 41 42  1  0
 42 43  1  0
  1  2  1  0
 25 44  2  0
M  END
> <Source_Id>
C11026

> <Synonyms>
Coumaphos anti-dimer

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumaphos anti-dimer

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@@]3(Cl)[C@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@@]4(Cl)[C@]23C)c1

> <MMDid>
8015

> <Molecular_Formula>
C28H32Cl2O10P2S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.02892142

$$$$

  SciTegic01210910582D

 44 48  0  0  0  0            999 V2000
    0.1917  -13.8500    0.0000 O   0  0
    0.1875  -14.6792    0.0000 C   0  0
    0.9041  -15.0994    0.0000 C   0  0
    1.6289  -13.8572    0.0000 O   0  0
    0.9124  -13.4411    0.0000 P   0  0
    4.9125  -10.6333    0.0000 C   0  0
    5.6329  -10.2208    0.0000 O   0  0
    6.3490  -10.6333    0.0000 C   0  0
    6.3455  -11.4625    0.0000 C   0  0
    7.0582  -11.8822    0.0000 C   0  0
    7.7786  -11.4686    0.0000 C   0  0
    7.7821  -10.6394    0.0000 C   0  0
    7.0653  -10.2239    0.0000 C   0  0
    4.9125  -11.4625    0.0000 C   0  0  2  0  0  0
    5.6329  -11.8792    0.0000 C   0  0  1  0  0  0
    5.2218  -12.5980    0.0000 C   0  0  1  0  0  0
    4.4958  -12.1829    0.0000 C   0  0  2  0  0  0
    4.5058  -13.8523    0.0000 O   0  0
    5.2267  -13.4327    0.0000 C   0  0
    3.7798  -13.4413    0.0000 C   0  0
    3.7793  -12.6093    0.0000 C   0  0
    3.0621  -12.1916    0.0000 C   0  0
    3.0631  -13.8557    0.0000 C   0  0
    8.4958  -10.2250    0.0000 O   0  0
    9.2125  -10.6333    0.0000 P   0  0
    5.9417  -13.8417    0.0000 O   0  0
    5.9375  -13.0083    0.0000 Cl  0  0
    3.7750  -11.7667    0.0000 C   0  0
    6.3458  -12.2917    0.0000 C   0  0
    4.1917  -11.0500    0.0000 Cl  0  0
    4.1917  -10.2208    0.0000 O   0  0
    2.3384  -13.4417    0.0000 C   0  0
    2.3384  -12.6167    0.0000 C   0  0
    0.9083  -12.6167    0.0000 O   0  0
    0.1933  -12.2021    0.0000 C   0  0
   -0.5217  -12.6167    0.0000 C   0  0
    1.6250  -13.0167    0.0000 S   0  0
    9.2125  -11.4583    0.0000 O   0  0
    9.9292  -11.8750    0.0000 C   0  0
   10.6458  -11.4542    0.0000 C   0  0
    9.9292  -10.2208    0.0000 O   0  0
    9.9292   -9.3958    0.0000 C   0  0
    9.2083   -8.9792    0.0000 C   0  0
    8.4917  -11.0458    0.0000 S   0  0
  6 14  1  0
  8  9  2  0
 20 21  2  0
 21 22  1  0
 22 33  2  0
 32 23  2  0
 23 20  1  0
  9 10  1  0
 12 24  1  0
 10 11  2  0
 24 25  1  0
 11 12  1  0
 19 26  2  0
 12 13  2  0
 16 27  1  1
 13  8  1  0
 17 28  1  1
 15  9  1  0
 15 29  1  1
  8  7  1  0
 14 30  1  1
 17 14  1  0
  6 31  2  0
 14 15  1  0
 15 16  1  0
  4 32  1  0
 32 33  1  0
  7  6  1  0
  2  3  1  0
  4  5  1  0
  5 34  1  0
 34 35  1  0
 35 36  1  0
  5  1  1  0
  5 37  2  0
 16 17  1  0
 25 38  1  0
 17 21  1  0
 38 39  1  0
 20 18  1  0
 39 40  1  0
 18 19  1  0
 25 41  1  0
 19 16  1  0
 41 42  1  0
 42 43  1  0
  1  2  1  0
 25 44  2  0
M  END
> <Source_Id>
C11027

> <Synonyms>
Coumaphos syn-dimer

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumaphos syn-dimer

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@@]4(Cl)[C@@]23C)c1

> <MMDid>
8016

> <Molecular_Formula>
C28H32Cl2O10P2S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.02892142

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    2.7417  -12.8458    0.0000 C   0  0
    2.7417  -13.6750    0.0000 C   0  0
    3.4620  -14.0875    0.0000 C   0  0
    3.4620  -12.4292    0.0000 C   0  0
    4.1782  -12.8458    0.0000 C   0  0
    4.1747  -13.6770    0.0000 C   0  0
    4.9644  -13.9359    0.0000 O   0  0
    5.4532  -13.2647    0.0000 C   0  0
    4.9699  -12.5936    0.0000 N   0  0
    2.0208  -14.0833    0.0000 Cl  0  0
    6.2792  -13.2625    0.0000 O   0  0
    4.9667  -11.7667    0.0000 C   0  0
    5.6833  -11.3500    0.0000 S   0  0
    6.4000  -11.7625    0.0000 P   0  0
    7.1125  -11.3458    0.0000 O   0  0
    5.6792  -12.1708    0.0000 S   0  0
    6.4000  -12.5875    0.0000 O   0  0
    7.1125  -12.9958    0.0000 C   0  0
    7.8292  -12.5792    0.0000 C   0  0
    7.1125  -10.5208    0.0000 C   0  0
    6.4000  -10.1125    0.0000 C   0  0
  2 10  1  0
  8 11  2  0
  1  2  1  0
  9 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  1  0
  5  4  1  0
 14 15  1  0
  5  6  2  0
 14 16  2  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 15 20  1  0
  4  1  2  0
 20 21  1  0
M  END
> <Source_Id>
C11028

> <Synonyms>
Phosalone
 Agria 1060 A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phosalone

> <Canonical_Smiles>
CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12

> <MMDid>
8017

> <Molecular_Formula>
C12H15ClNO4PS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.98686571

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
    1.9542  -12.9333    0.0000 C   0  0
    1.9500  -12.1042    0.0000 N   0  0
    1.2293  -11.6911    0.0000 C   0  0
    0.5127  -12.1114    0.0000 C   0  0
    0.5169  -12.9405    0.0000 C   0  0
    1.2376  -13.3494    0.0000 C   0  0
    3.3875  -12.1042    0.0000 C   0  0
    3.3875  -12.9333    0.0000 C   0  0
    4.1079  -13.3458    0.0000 C   0  0
    4.8240  -12.9333    0.0000 C   0  0
    4.8240  -12.1042    0.0000 C   0  0
    4.1079  -11.6875    0.0000 C   0  0
    5.5375  -11.6875    0.0000 O   0  0
    6.2500  -12.1000    0.0000 C   0  0
    6.9667  -11.6833    0.0000 C   0  0
    7.6833  -12.0958    0.0000 O   0  0
    8.4000  -11.6792    0.0000 C   0  0
    9.1167  -12.0917    0.0000 C   0  0
    9.8333  -11.6750    0.0000 C   0  0
   10.5500  -12.0875    0.0000 C   0  0
    6.9649  -10.8542    0.0000 O   0  0
    2.6708  -13.3458    0.0000 O   0  0
   -0.2038  -11.6983    0.0000 C   0  0
    6.2518  -12.9292    0.0000 C   0  0
   -0.2080  -10.8692    0.0000 F   0  0
   -0.9204  -12.1186    0.0000 F   0  0
   -0.9250  -11.2833    0.0000 F   0  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 15 21  2  0
  9 10  2  0
  8 22  1  0
 22  1  1  0
 10 11  1  0
  4 23  1  0
 11 12  2  0
 14 24  1  0
 12  7  1  0
 23 25  1  0
  6  1  1  0
 23 26  1  0
 11 13  1  0
 23 27  1  0
M  END
> <Source_Id>
C11029

> <Synonyms>
Fluazifop butyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluazifop butyl

> <Canonical_Smiles>
CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1

> <MMDid>
8018

> <Molecular_Formula>
C19H20F3NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.1344436

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    1.9542  -12.2917    0.0000 C   0  0
    1.9542  -13.1208    0.0000 C   0  0
    2.6745  -13.5375    0.0000 C   0  0
    2.6745  -11.8792    0.0000 C   0  0
    3.3907  -12.2917    0.0000 C   0  0
    3.3872  -13.1208    0.0000 C   0  0
    4.1040  -13.5405    0.0000 N   0  0
    4.1111  -11.8822    0.0000 N   0  0
    4.8245  -12.2995    0.0000 C   0  0
    4.8205  -13.1248    0.0000 C   0  0
    5.5418  -11.8924    0.0000 O   0  0
    6.9690  -11.0780    0.0000 C   0  0
    6.2582  -10.6602    0.0000 C   0  0
    6.2483  -12.3060    0.0000 P   0  0
    6.2457  -13.1289    0.0000 O   0  0
    6.9577  -13.5447    0.0000 C   0  0
    7.6722  -13.1334    0.0000 C   0  0
    6.9629  -11.8989    0.0000 O   0  0
    5.5292  -12.7167    0.0000 S   0  0
  5  4  1  0
  4  1  2  0
  9 10  1  0
 11  9  1  0
  1  2  1  0
  2  3  2  0
 11 14  1  0
 18 12  1  0
 12 13  1  0
  5  6  2  0
  6  7  1  0
  7 10  2  0
  8  5  1  0
  3  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 14  1  0
  8  9  2  0
 14 19  2  0
M  END
> <Source_Id>
C11030

> <Synonyms>
Quinalphos

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinalphos

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1cnc2ccccc2n1

> <MMDid>
8019

> <Molecular_Formula>
C12H15N2O3PS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.054101

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    3.0292  -11.6792    0.0000 C   0  0
    2.3083  -11.2667    0.0000 C   0  0
    1.5886  -11.6811    0.0000 C   0  0
    1.5897  -12.5121    0.0000 C   0  0
    2.3105  -12.9288    0.0000 C   0  0
    3.0303  -12.5102    0.0000 N   0  0
    4.4583  -11.6833    0.0000 C   0  0
    4.4583  -12.5125    0.0000 C   0  0
    5.1787  -12.9292    0.0000 C   0  0
    5.8949  -12.5125    0.0000 C   0  0
    5.8949  -11.6833    0.0000 C   0  0
    5.1787  -11.2708    0.0000 C   0  0
    6.6083  -12.9250    0.0000 O   0  0
    7.3250  -12.5083    0.0000 C   0  0
    8.0417  -12.9208    0.0000 C   0  0
    8.7542  -12.5042    0.0000 O   0  0
    9.4708  -12.9167    0.0000 C   0  0
    3.7417  -11.2708    0.0000 O   0  0
    7.3232  -11.6792    0.0000 C   0  0
    8.0435  -13.7500    0.0000 O   0  0
    2.3072  -10.4375    0.0000 Cl  0  0
    0.8716  -12.9298    0.0000 C   0  0
    0.1524  -12.5140    0.0000 F   0  0
    0.8727  -13.7589    0.0000 F   0  0
    0.1500  -13.3375    0.0000 F   0  0
  6  1  1  0
 10 13  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
  7 18  1  0
 18  1  1  0
  5  6  2  0
 14 19  1  0
  7  8  2  0
 15 20  2  0
  8  9  1  0
  2 21  1  0
  9 10  2  0
  4 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
 12  7  1  0
 22 25  1  0
M  END
> <Source_Id>
C11031

> <Synonyms>
Haloxyfop methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haloxyfop methyl

> <Canonical_Smiles>
COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1

> <MMDid>
8020

> <Molecular_Formula>
C16H13ClF3NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.04852131

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    3.2125  -12.0958    0.0000 C   0  0
    3.2125  -12.9250    0.0000 C   0  0
    3.9329  -13.3375    0.0000 C   0  0
    4.6449  -12.9250    0.0000 C   0  0
    4.6449  -12.0958    0.0000 C   0  0
    3.9329  -11.6792    0.0000 N   0  0
    5.3583  -11.6833    0.0000 O   0  0
    6.0750  -12.1000    0.0000 C   0  0
    6.7917  -11.6875    0.0000 C   0  0
    7.5083  -12.1042    0.0000 O   0  0
    6.7935  -10.8583    0.0000 O   0  0
    5.3638  -13.3370    0.0000 Cl  0  0
    2.4941  -13.3379    0.0000 Cl  0  0
    2.4941  -11.6788    0.0000 Cl  0  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  2  0
  4 12  1  0
  6  1  1  0
  2 13  1  0
  1 14  1  0
M  END
> <Source_Id>
C11032

> <Synonyms>
Trichlopyr

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichlopyr

> <Canonical_Smiles>
OC(=O)COc1nc(Cl)c(Cl)cc1Cl

> <MMDid>
8021

> <Molecular_Formula>
C7H4Cl3NO3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.92567713

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    4.0042  -12.1000    0.0000 N   0  0
    4.7208  -11.6833    0.0000 C   0  0
    5.4333  -12.1000    0.0000 P   0  0
    5.4292  -11.2708    0.0000 O   0  0
    5.4292  -12.9292    0.0000 O   0  0
    6.2625  -12.1000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  2  3  1  0
  3  6  1  0
M  END
> <Source_Id>
C11033
CPD0-1074

> <Synonyms>
AMPA
 1-Aminomethylphosphonic acid
aminomethylphosphonate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
AMPA

> <Canonical_Smiles>
NCP(=O)(O)O

> <MMDid>
8022

> <Molecular_Formula>
CH6NO3P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.008531

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   -1.7667   -2.3750    0.0000 C   0  0
   -1.7667   -3.2042    0.0000 C   0  0
   -1.0463   -3.6208    0.0000 C   0  0
   -1.0463   -1.9625    0.0000 C   0  0
   -0.3301   -2.3750    0.0000 C   0  0
   -0.3336   -3.2062    0.0000 C   0  0
    0.4561   -3.4692    0.0000 C   0  0
    0.9448   -2.7980    0.0000 N   0  0
    0.4616   -2.1227    0.0000 C   0  0
    0.7198   -1.3350    0.0000 O   0  0
    0.7078   -4.2591    0.0000 O   0  0
    1.7740   -2.8014    0.0000 C   0  0
    2.1839   -3.5221    0.0000 C   0  0
    3.0131   -3.5256    0.0000 C   0  0
    3.4285   -2.8086    0.0000 C   0  0
    3.0190   -2.0883    0.0000 C   0  0
    2.1898   -2.0849    0.0000 C   0  0
    4.2577   -2.8121    0.0000 O   0  0
    4.6773   -2.0952    0.0000 C   0  0
    5.5065   -2.0986    0.0000 C   0  0
    5.9123   -2.8176    0.0000 C   0  0
    6.7415   -2.8210    0.0000 C   0  0
    7.1611   -2.1041    0.0000 C   0  0
    6.7474   -1.3837    0.0000 C   0  0
    5.9182   -1.3803    0.0000 C   0  0
    7.9903   -2.1075    0.0000 Cl  0  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 15 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
  7 11  2  0
  1  2  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  8 12  1  0
 23 26  1  0
M  END
> <Source_Id>
C11034

> <Synonyms>
MK-129

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MK-129

> <Canonical_Smiles>
Clc1ccc(COc2ccc(cc2)N3C(=O)C4=C(CCCC4)C3=O)cc1

> <MMDid>
8023

> <Molecular_Formula>
C21H18ClNO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.09752171

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    1.8458  -10.6917    0.0000 C   0  0
    1.8458  -11.5208    0.0000 C   0  0
    2.5662  -11.9375    0.0000 C   0  0
    2.5662  -10.2792    0.0000 C   0  0
    3.2824  -10.6917    0.0000 C   0  0
    3.2789  -11.5228    0.0000 C   0  0
    4.0686  -11.7859    0.0000 C   0  0
    4.5573  -11.1147    0.0000 N   0  0
    4.0741  -10.4394    0.0000 C   0  0
    4.3323   -9.6517    0.0000 O   0  0
    4.3203  -12.5716    0.0000 O   0  0
    5.3865  -11.1181    0.0000 C   0  0
    5.7964  -11.8388    0.0000 C   0  0
    6.6315  -10.4050    0.0000 C   0  0
    5.8023  -10.4015    0.0000 C   0  0
    7.0410  -11.1253    0.0000 C   0  0
    6.6253  -11.8414    0.0000 C   0  0
    7.0340  -12.5573    0.0000 N   0  0
    7.8626  -12.5614    0.0000 C   0  0
    8.2824  -11.8495    0.0000 C   0  0
    7.8696  -11.1293    0.0000 O   0  0
    8.2757  -13.2820    0.0000 O   0  0
    6.6180  -13.2739    0.0000 C   0  0
    7.0270  -13.9946    0.0000 C   0  0
    7.4402  -14.7152    0.0000 C   0  0
    5.3873   -9.6820    0.0000 F   0  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 12  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  9 10  2  0
 19 22  2  0
 18 23  1  0
  7 11  2  0
 23 24  1  0
  1  2  1  0
 24 25  3  0
  8 12  1  0
 15 26  1  0
M  END
> <Source_Id>
C11035

> <Synonyms>
S-53482
 Flumioxazin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-53482

> <Canonical_Smiles>
Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O

> <MMDid>
8024

> <Molecular_Formula>
C19H15FN2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.1015862

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    1.5500   -3.4583    0.0000 C   0  0
    1.5500   -4.2875    0.0000 C   0  0
    2.2704   -4.7042    0.0000 C   0  0
    2.9865   -4.2875    0.0000 C   0  0
    2.9865   -3.4583    0.0000 C   0  0
    2.2704   -3.0458    0.0000 C   0  0
    2.2714   -2.2167    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
M  END
> <Source_Id>
C11036
C11036

> <Synonyms>
Bromobenzene
Bromobenzene

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bromobenzene

> <Canonical_Smiles>
Brc1ccccc1

> <MMDid>
8025

> <Molecular_Formula>
C6H5Br

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.9574626

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    5.1401  -11.3065    0.0000 C   0  0
    4.4262  -11.7168    0.0000 C   0  0
    4.4253  -12.5448    0.0000 C   0  0
    5.1401  -12.9567    0.0000 C   0  0
    5.8540  -12.5423    0.0000 C   0  0
    5.8532  -11.7200    0.0000 C   0  0
    6.5719  -11.3106    0.0000 Cl  0  0
    6.5702  -12.9590    0.0000 C   0  0
    5.1390  -13.7833    0.0000 Cl  0  0
    3.7119  -12.9602    0.0000 Cl  0  0
    3.7099  -11.3072    0.0000 Cl  0  0
    5.1385  -10.4820    0.0000 C   0  0
    7.2858  -13.3695    0.0000 N   0  0
    5.1406   -9.6555    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  4  9  1  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
  2 11  1  0
  5  6  2  0
  1 12  1  0
  6  1  1  0
  8 13  3  0
 12 14  3  0
M  END
> <Source_Id>
C11037
CPD0-1031

> <Synonyms>
Chlorothalonil
 Tetrachloroisophthalonitrile
 Daconil
chlorothalonil

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chlorothalonil

> <Canonical_Smiles>
Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl

> <MMDid>
8026

> <Molecular_Formula>
C8Cl4N2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.88155884

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    7.2042  -14.2875    0.0000 O   0  0
    8.0107  -14.2872    0.0000 P   0  0
    8.0107  -13.4839    0.0000 O   0  0
    8.0045  -15.0919    0.0000 O   0  0
    8.8417  -14.2875    0.0000 O   0  0
   13.1400  -14.0672    0.0000 N   0  0
   12.6819  -15.3292    0.0000 C   0  0  2  0  0  0
   13.8470  -13.6551    0.0000 C   0  0
   12.4440  -13.6551    0.0000 C   0  0
   12.0307  -14.8595    0.0000 O   0  0
   12.4337  -16.0989    0.0000 C   0  0
   13.8470  -12.8443    0.0000 C   0  0
   12.4440  -12.8443    0.0000 N   0  0
   11.7466  -14.0604    0.0000 O   0  0
   11.3849  -15.3292    0.0000 C   0  0  1  0  0  0
   11.6242  -16.0989    0.0000 C   0  0  1  0  0  0
   13.1400  -12.4420    0.0000 C   0  0
   14.5431  -12.4420    0.0000 C   0  0
   10.6159  -15.0741    0.0000 C   0  0
   11.1482  -16.7488    0.0000 O   0  0
   13.1400  -11.6405    0.0000 N   0  0
   15.2398  -12.8395    0.0000 O   0  0
   10.4522  -14.2928    0.0000 O   0  0
    9.6482  -14.2872    0.0000 P   0  0
    9.6482  -13.4839    0.0000 O   0  0
    9.6420  -15.0919    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  2  1  1  0
  7  6  1  1
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 15 19  1  1
 16 20  1  6
 17 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 24  5  1  0
 24 25  1  0
 24 26  2  0
 13 17  2  0
 15 16  1  0
  5  2  1  0
M  END
> <Source_Id>
C11038

> <Synonyms>
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2

> <MMDid>
8027

> <Molecular_Formula>
C10H17N3O11P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.033836

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   11.4518  -15.0378    0.0000 O   0  0
   12.2625  -15.0375    0.0000 P   0  0
   12.2625  -14.2300    0.0000 O   0  0
   12.2563  -15.8463    0.0000 O   0  0
   13.0958  -15.0375    0.0000 O   0  0
   13.9065  -15.0372    0.0000 P   0  0
   13.9065  -14.2298    0.0000 O   0  0
   13.9003  -15.8461    0.0000 O   0  0
   14.7417  -15.0375    0.0000 O   0  0
   19.0650  -14.8172    0.0000 N   0  0
   18.6028  -16.0875    0.0000 C   0  0  2  0  0  0
   19.7720  -14.4051    0.0000 C   0  0
   18.3648  -14.4051    0.0000 C   0  0
   17.9474  -15.6095    0.0000 O   0  0
   18.3545  -16.8572    0.0000 C   0  0
   19.7720  -13.5901    0.0000 C   0  0
   18.3648  -13.5901    0.0000 N   0  0
   17.6591  -14.8104    0.0000 O   0  0
   17.2974  -16.0875    0.0000 C   0  0  1  0  0  0
   17.5409  -16.8572    0.0000 C   0  0  1  0  0  0
   19.0650  -13.1836    0.0000 C   0  0
   20.4722  -13.1836    0.0000 C   0  0
   16.5284  -15.8283    0.0000 C   0  0
   17.0607  -17.5113    0.0000 O   0  0
   19.0650  -12.3780    0.0000 N   0  0
   21.1732  -13.5853    0.0000 O   0  0
   16.3605  -15.0428    0.0000 O   0  0
   15.5523  -15.0372    0.0000 P   0  0
   15.5523  -14.2298    0.0000 O   0  0
   15.5462  -15.8461    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  6  5  1  0
  6  7  1  0
  6  8  2  0
 11 10  1  1
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  1  0
 19 23  1  1
 20 24  1  6
 21 25  1  0
 22 26  1  0
 23 27  1  0
 27 28  1  0
 28  9  1  0
 28 29  1  0
 28 30  2  0
 17 21  2  0
 19 20  1  0
  9  6  1  0
  5  2  1  0
M  END
> <Source_Id>
C11039

> <Synonyms>
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2

> <MMDid>
8028

> <Molecular_Formula>
C10H18N3O14P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.000168

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    4.2918  -13.3374    0.0000 C   0  0
    4.9994  -13.7627    0.0000 C   0  0
    5.7189  -13.3559    0.0000 C   0  0
    5.7321  -12.5338    0.0000 C   0  0
    5.0244  -12.1126    0.0000 C   0  0
    4.3036  -12.5094    0.0000 C   0  0
    3.5965  -12.0875    0.0000 Cl  0  0
    6.4503  -12.1320    0.0000 Cl  0  0
    5.0360  -11.2861    0.0000 C   0  0
    5.0511  -10.4618    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  4  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  9 10  3  0
M  END
> <Source_Id>
C11040

> <Synonyms>
2,6-Dichlorobenzonitrile
 Dichlobanil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorobenzonitrile

> <Canonical_Smiles>
Clc1cccc(Cl)c1C#N

> <MMDid>
8029

> <Molecular_Formula>
C7H3Cl2N

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.96425442

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    4.3121  -13.3546    0.0000 C   0  0
    5.0268  -13.7637    0.0000 C   0  0
    5.7393  -13.3490    0.0000 C   0  0
    5.7386  -12.5267    0.0000 C   0  0
    5.0239  -12.1134    0.0000 C   0  0
    4.3100  -12.5267    0.0000 C   0  0
    3.5958  -12.1125    0.0000 Cl  0  0
    6.4499  -12.1088    0.0000 Cl  0  0
    5.0215  -11.2869    0.0000 C   0  0
    5.7371  -10.8762    0.0000 S   0  0
    4.3071  -10.8772    0.0000 N   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  4  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  9 10  2  0
  4  5  1  0
  9 11  1  0
M  END
> <Source_Id>
C11041

> <Synonyms>
2,6-Dichlorothiobenzamide
 Chlorthiamid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorothiobenzamide

> <Canonical_Smiles>
NC(=S)c1c(Cl)cccc1Cl

> <MMDid>
8030

> <Molecular_Formula>
C7H5Cl2NS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.95197542

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    1.2273   -4.9440    0.0000 C   0  0
    1.9444   -5.3587    0.0000 C   0  0
    1.2273   -4.1212    0.0000 C   0  0
    0.5026   -5.3587    0.0000 Cl  0  0
    2.6568   -4.9440    0.0000 C   0  0
    1.9389   -6.1939    0.0000 Cl  0  0
    1.9444   -3.7107    0.0000 C   0  0
    0.5026   -3.7107    0.0000 Cl  0  0
    2.6568   -4.1151    0.0000 C   0  0
    3.3773   -5.3526    0.0000 Cl  0  0
    1.9444   -2.8694    0.0000 Cl  0  0
    3.3773   -3.7010    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
  7  9  1  0
M  END
> <Source_Id>
C11042

> <Synonyms>
Hexachlorobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexachlorobenzene

> <Canonical_Smiles>
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <MMDid>
8031

> <Molecular_Formula>
C6Cl6

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.81311626

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   -0.9292   -4.2542    0.0000 C   0  0
   -0.9292   -5.0708    0.0000 C   0  0
   -0.2213   -5.4792    0.0000 C   0  0
    0.4865   -5.0708    0.0000 C   0  0
    0.4865   -4.2542    0.0000 C   0  0
   -0.2213   -3.8458    0.0000 C   0  0
    1.1930   -3.8464    0.0000 C   0  0
    1.8988   -4.2552    0.0000 C   0  0
    1.8949   -5.0707    0.0000 C   0  0
    2.6049   -5.4796    0.0000 C   0  0
    3.3114   -5.0718    0.0000 C   0  0
    3.3120   -4.2551    0.0000 C   0  0
    2.6061   -3.8463    0.0000 C   0  0
    1.1936   -3.0297    0.0000 C   0  0
    1.9000   -2.6219    0.0000 Cl  0  0
    0.4878   -2.6208    0.0000 Cl  0  0
    1.2237   -1.9813    0.0000 Cl  0  0
   -1.6351   -5.4795    0.0000 O   0  0
    4.0172   -5.4807    0.0000 O   0  0
   -2.3414   -5.0716    0.0000 C   0  0
    4.7236   -5.0729    0.0000 C   0  0
  6  1  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
  5  7  1  0
 14 15  1  0
  1  2  2  0
 14 16  1  0
  7  8  1  0
 14 17  1  0
  2  3  1  0
  2 18  1  0
  3  4  2  0
 11 19  1  0
  4  5  1  0
 18 20  1  0
  5  6  2  0
 19 21  1  0
M  END
> <Source_Id>
C11043

> <Synonyms>
Methoxychlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methoxychlor

> <Canonical_Smiles>
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl

> <MMDid>
8032

> <Molecular_Formula>
C16H15Cl3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.01376313

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    2.9625  -12.6417    0.0000 C   0  0
    2.9625  -11.8125    0.0000 C   0  0
    3.6829  -11.3959    0.0000 C   0  0
    4.3991  -11.8125    0.0000 C   0  0
    4.3991  -12.6417    0.0000 C   0  0
    3.6829  -13.0542    0.0000 C   0  0
    5.1180  -13.0537    0.0000 O   0  0
    5.8363  -12.6406    0.0000 C   0  0
    5.8325  -11.8126    0.0000 C   0  0
    6.5508  -11.3954    0.0000 C   0  0
    7.2697  -11.8116    0.0000 C   0  0
    7.2703  -12.6407    0.0000 C   0  0
    6.5520  -13.0538    0.0000 C   0  0
    3.6839  -13.8834    0.0000 Cl  0  0
    2.2483  -11.3955    0.0000 Cl  0  0
    6.5513  -13.8829    0.0000 Cl  0  0
    6.5502  -10.5663    0.0000 Cl  0  0
    7.9842  -11.3992    0.0000 Cl  0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
  5  7  1  0
  2 15  1  0
  1  2  2  0
 13 16  1  0
  7  8  1  0
  2  3  1  0
 10 17  1  0
 11 18  1  0
M  END
> <Source_Id>
C11044

> <Synonyms>
2,2',4,4',5-Pentachlorodiphenyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',4,4',5-Pentachlorodiphenyl ether

> <Canonical_Smiles>
Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1

> <MMDid>
8033

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   24.2173  -16.2763    0.0000 C   0  0
   25.4305  -16.9816    0.0000 C   0  0
   26.6456  -16.2792    0.0000 C   0  0
   26.6473  -14.8782    0.0000 C   0  0
   25.4339  -14.1799    0.0000 C   0  0
   24.2190  -14.8754    0.0000 C   0  0
   15.7311  -18.3995    0.0000 O   0  0
   16.9443  -19.0910    0.0000 C   0  0
   18.1576  -18.3926    0.0000 C   0  0
   19.3710  -19.0839    0.0000 C   0  0
   20.5773  -18.3855    0.0000 C   0  0
   21.7905  -19.0767    0.0000 N   0  0
   23.0039  -18.3784    0.0000 C   0  0
   24.2173  -19.0698    0.0000 C   0  0
   25.4305  -18.3714    0.0000 O   0  0
   26.6439  -19.0627    0.0000 C   0  0
   16.9373  -20.4946    0.0000 O   0  0
   19.3639  -20.4877    0.0000 N   0  0
   20.5702  -16.9816    0.0000 O   0  0
   24.2102  -20.4735    0.0000 O   0  0
   23.0039  -16.9816    0.0000 C   0  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  2  3  1  0
  8 17  2  0
  8  9  1  0
 10 18  1  0
  3  4  2  0
 11 19  2  0
  9 10  1  0
 14 20  2  0
  4  5  1  0
 13 21  1  0
 21  1  1  0
M  END
> <Source_Id>
C11045
HMDB01894
CPD-5583
DB00168

> <Synonyms>
Aspartame
Aspartame
aspartame
Aspartame

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Aspartame

> <Canonical_Smiles>
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O

> <MMDid>
8034

> <Molecular_Formula>
C14H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.121573

$$$$

  SciTegic01210910582D

 51 58  0  0  1  0            999 V2000
   11.1500   -5.9958    0.0000 C   0  0  1  0  0  0
   11.1465   -6.7702    0.0000 C   0  0  2  0  0  0
   11.7734   -5.5069    0.0000 C   0  0  2  0  0  0
   10.8366   -5.2487    0.0000 O   0  0
   11.7665   -7.2660    0.0000 C   0  0  1  0  0  0
   11.1431   -7.5516    0.0000 C   0  0
   12.1899   -6.3641    0.0000 C   0  0
   12.5375   -5.6931    0.0000 O   0  0
   12.5340   -7.0970    0.0000 C   0  0  2  0  0  0
   12.8643   -6.3986    0.0000 C   0  0  1  0  0  0
   13.0953   -7.6309    0.0000 C   0  0
   12.1624   -7.8508    0.0000 O   0  0
   13.6319   -6.5054    0.0000 O   0  0
   13.7767   -7.2660    0.0000 C   0  0
    9.3951   -6.3768    0.0000 C   0  0  1  0  0  0
    8.7034   -5.9741    0.0000 C   0  0  1  0  0  0
    9.3917   -7.1651    0.0000 C   0  0  1  0  0  0
   10.0875   -6.7762    0.0000 C   0  0
    8.0152   -6.3699    0.0000 C   0  0  2  0  0  0
    8.6966   -5.1824    0.0000 C   0  0  2  0  0  0
    8.7000   -7.5574    0.0000 C   0  0  1  0  0  0
   10.0875   -7.5712    0.0000 O   0  0
    8.0152   -7.1651    0.0000 C   0  0  1  0  0  0
    7.3332   -5.9707    0.0000 C   0  0  2  0  0  0
    7.7635   -5.5749    0.0000 C   0  0
    8.0014   -4.7901    0.0000 O   0  0
    9.3820   -4.7832    0.0000 C   0  0
    9.3889   -5.5818    0.0000 O   0  0
    8.4835   -8.3353    0.0000 O   0  0
    7.3297   -7.5574    0.0000 C   0  0  2  0  0  0
    6.6415   -6.3699    0.0000 C   0  0
    7.3228   -5.1824    0.0000 O   0  0
    9.3751   -3.9708    0.0000 O   0  0
   10.0806   -5.1824    0.0000 O   0  0
    7.5366   -8.3353    0.0000 C   0  0
    6.6415   -7.1651    0.0000 C   0  0  1  0  0  0
    6.9236   -8.2457    0.0000 C   0  0
    6.6380   -4.7866    0.0000 C   0  0
   10.0668   -3.5612    0.0000 C   0  0
    5.9568   -7.5574    0.0000 O   0  0
    6.1216   -8.2388    0.0000 O   0  0
    7.3201   -8.9449    0.0000 O   0  0
    5.9568   -5.1824    0.0000 C   0  0
    6.6380   -3.9915    0.0000 O   0  0
    5.2643   -7.1582    0.0000 C   0  0
    5.7154   -8.9277    0.0000 C   0  0
    5.2643   -4.7866    0.0000 C   0  0
    5.9499   -5.9707    0.0000 C   0  0
    4.5796   -7.5505    0.0000 C   0  0
    5.2643   -6.3665    0.0000 O   0  0
    4.5796   -5.1824    0.0000 C   0  0
  2  5  1  0
  2  6  1  6
  3  7  1  6
  3  8  1  0
  5  9  1  0
 10  8  1  6
  9 11  1  0
  9 12  1  1
 10 13  1  0
 11 14  2  0
  5  7  1  6
  9 10  1  0
 13 14  1  0
  2  1  1  0
  1  3  1  0
  1  4  1  6
 16 15  1  1
 15 17  1  0
 15 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  6
 23 19  1  1
 19 24  1  0
 19 25  1  1
 20 26  1  0
 20 27  1  6
 20 28  1  1
 21 29  1  6
 23 30  1  0
 24 31  1  0
 24 32  1  6
 27 33  1  0
 27 34  2  0
 29 35  1  0
 30 36  1  0
 30 37  1  1
 32 38  1  0
 33 39  1  0
 36 40  1  6
 37 41  1  0
 37 42  2  0
 38 43  1  0
 38 44  2  0
 40 45  1  0
 41 46  1  0
 43 47  2  0
 43 48  1  0
 45 49  1  0
 45 50  2  0
 47 51  1  0
 21 23  1  0
 25 26  1  0
 30 35  1  0
 31 36  1  0
 15  1  1  0
  2 22  1  0
M  END
> <Source_Id>
C11047
LMPR0106100002

> <Synonyms>
3-Acetyl-1-tigloylazadirachtinin
LMPR0106100002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Acetyl-1-tigloylazadirachtinin

> <Canonical_Smiles>
COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@H]5O[C@]6(C)[C@H]7C[C@H](O[C@@H]8OC=C[C@]78O)[C@]6(O)[C@@]5(C)[C@H]12)[C@H]34)C(=O)OC)OC(=O)\C(=C\C)\C

> <MMDid>
8035

> <Molecular_Formula>
C35H44O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.26294

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    2.8375  -12.0875    0.0000 C   0  0
    2.8375  -12.9167    0.0000 C   0  0
    3.5579  -13.3292    0.0000 C   0  0
    3.5579  -11.6708    0.0000 C   0  0
    4.2740  -12.0875    0.0000 C   0  0
    4.2749  -12.9173    0.0000 C   0  0
    5.0646  -13.1715    0.0000 N   0  0
    5.5532  -12.4989    0.0000 C   0  0
    5.0631  -11.8315    0.0000 C   0  0
    6.3750  -12.4958    0.0000 S   0  0
    6.7875  -13.2125    0.0000 C   0  0
    5.0625  -11.0042    0.0000 C   0  0
    4.3458  -10.5917    0.0000 O   0  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  1  2  1  0
  9 12  1  0
  2  3  2  0
 12 13  2  0
M  END
> <Source_Id>
C11048

> <Synonyms>
Brassicanal A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Brassicanal A

> <Canonical_Smiles>
CSc1[nH]c2ccccc2c1C=O

> <MMDid>
8036

> <Molecular_Formula>
C10H9NOS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.040485

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
   15.1218  -15.7727    0.0000 C   0  0  1  0  0  0
   15.8459  -15.3900    0.0000 C   0  0  1  0  0  0
   14.4321  -15.3417    0.0000 C   0  0  1  0  0  0
   15.2080  -16.5831    0.0000 C   0  0
   15.8700  -14.5796    0.0000 C   0  0  1  0  0  0
   17.2494  -15.4001    0.0000 C   0  0
   13.6631  -15.6072    0.0000 C   0  0  2  0  0  0
   14.4597  -14.5279    0.0000 C   0  0
   14.6287  -17.1624    0.0000 O   0  0
   16.5907  -14.2003    0.0000 C   0  0  2  0  0  0
   15.1838  -14.1451    0.0000 C   0  0
   15.8631  -13.7693    0.0000 C   0  0
   17.2804  -14.6314    0.0000 C   0  0
   13.3873  -16.3693    0.0000 C   0  0  1  0  0  0
   13.1424  -14.9934    0.0000 C   0  0
   13.8183  -17.0658    0.0000 C   0  0
   16.5838  -13.3934    0.0000 C   0  0  1  0  0  0
   12.5976  -16.5210    0.0000 C   0  0
   12.3459  -15.1383    0.0000 C   0  0  2  0  0  0
   13.3838  -17.7486    0.0000 O   0  0
   17.2804  -12.9900    0.0000 C   0  0  2  0  0  0
   15.8804  -12.9900    0.0000 C   0  0
   12.0735  -15.9038    0.0000 C   0  0  1  0  0  0
   11.9356  -14.4348    0.0000 O   0  0
   17.9769  -13.3900    0.0000 C   0  0  1  0  0  0
   17.2769  -12.1831    0.0000 O   0  0
   11.2873  -16.1107    0.0000 O   0  0
   18.6769  -12.9865    0.0000 C   0  0  1  0  0  0
   17.9735  -14.1969    0.0000 O   0  0
   19.3735  -13.3865    0.0000 C   0  0
   18.6735  -12.1762    0.0000 C   0  0
   20.0735  -12.9831    0.0000 C   0  0
   19.3735  -14.1934    0.0000 C   0  0
   13.6583  -14.7792    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  6
 18 23  1  0
 19 24  1  6
 21 25  1  0
 21 26  1  1
 23 27  1  6
 25 28  1  0
 25 29  1  1
 28 30  1  0
 28 31  1  6
 30 32  1  0
 30 33  1  0
  8 11  1  0
 10 13  1  1
 14 16  1  0
 19 23  1  0
  1  2  1  0
  7 34  1  1
M  END
> <Source_Id>
C11049

> <Synonyms>
24-epi-Brassinolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-epi-Brassinolide

> <Canonical_Smiles>
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
8037

> <Molecular_Formula>
C28H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.34509

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    9.0718   -7.1852    0.0000 C   0  0  1  0  0  0
    9.7959   -6.8025    0.0000 C   0  0  1  0  0  0
    8.3821   -6.7542    0.0000 C   0  0  1  0  0  0
    9.1580   -7.9956    0.0000 C   0  0
    9.8200   -5.9921    0.0000 C   0  0  1  0  0  0
   11.1994   -6.8126    0.0000 C   0  0
    7.6131   -7.0197    0.0000 C   0  0  2  0  0  0
    8.4097   -5.9404    0.0000 C   0  0
    8.5787   -8.5749    0.0000 O   0  0
   10.5407   -5.6128    0.0000 C   0  0  2  0  0  0
    9.1338   -5.5576    0.0000 C   0  0
    9.8131   -5.1818    0.0000 C   0  0
   11.2304   -6.0439    0.0000 C   0  0
    7.3373   -7.7818    0.0000 C   0  0  1  0  0  0
    7.0924   -6.4059    0.0000 C   0  0
    7.7683   -8.4783    0.0000 C   0  0
   10.5338   -4.8059    0.0000 C   0  0  1  0  0  0
    6.5476   -7.9335    0.0000 C   0  0
    6.2959   -6.5508    0.0000 C   0  0  2  0  0  0
    7.3338   -9.1611    0.0000 O   0  0
   11.2304   -4.4025    0.0000 C   0  0  2  0  0  0
    9.8304   -4.4025    0.0000 C   0  0
    6.0235   -7.3163    0.0000 C   0  0  1  0  0  0
    5.8856   -5.8473    0.0000 O   0  0
   11.9269   -4.8025    0.0000 C   0  0  1  0  0  0
   11.2269   -3.5956    0.0000 O   0  0
    5.2373   -7.5232    0.0000 O   0  0
   12.6269   -4.3990    0.0000 C   0  0  1  0  0  0
   11.9235   -5.6094    0.0000 O   0  0
   13.3235   -4.7990    0.0000 C   0  0
   12.6235   -3.5887    0.0000 C   0  0
   14.0235   -4.3956    0.0000 C   0  0
   13.3235   -5.6059    0.0000 C   0  0
    7.6083   -6.1917    0.0000 C   0  0
   14.0333   -5.2083    0.0000 O   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  6
 18 23  1  0
 19 24  1  6
 21 25  1  0
 21 26  1  1
 23 27  1  6
 25 28  1  0
 25 29  1  1
 28 30  1  0
 28 31  1  6
 30 32  1  0
 30 33  1  0
  8 11  1  0
 10 13  1  1
 14 16  1  0
 19 23  1  0
  1  2  1  0
  7 34  1  1
 30 35  1  0
M  END
> <Source_Id>
C11050

> <Synonyms>
25-Hydroxy-24-epi-brassinolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
25-Hydroxy-24-epi-brassinolide

> <Canonical_Smiles>
C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
8038

> <Molecular_Formula>
C28H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.340005

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    9.8176   -8.2269    0.0000 C   0  0  1  0  0  0
   10.5417   -7.8442    0.0000 C   0  0  1  0  0  0
    9.1279   -7.7959    0.0000 C   0  0  1  0  0  0
    9.9038   -9.0373    0.0000 C   0  0
   10.5658   -7.0338    0.0000 C   0  0  1  0  0  0
   11.9452   -7.8543    0.0000 C   0  0
    8.3589   -8.0614    0.0000 C   0  0  2  0  0  0
    9.1555   -6.9821    0.0000 C   0  0
    9.3245   -9.6166    0.0000 O   0  0
   11.2865   -6.6545    0.0000 C   0  0  2  0  0  0
    9.8796   -6.5993    0.0000 C   0  0
   10.5589   -6.2235    0.0000 C   0  0
   11.9762   -7.0856    0.0000 C   0  0
    8.0831   -8.8235    0.0000 C   0  0  1  0  0  0
    7.8382   -7.4476    0.0000 C   0  0
    8.5141   -9.5200    0.0000 C   0  0
   11.2796   -5.8476    0.0000 C   0  0  1  0  0  0
    7.2934   -8.9752    0.0000 C   0  0
    7.0417   -7.5925    0.0000 C   0  0  2  0  0  0
    8.0796  -10.2028    0.0000 O   0  0
   11.9762   -5.4442    0.0000 C   0  0  2  0  0  0
   10.5762   -5.4442    0.0000 C   0  0
    6.7693   -8.3580    0.0000 C   0  0  1  0  0  0
    6.6314   -6.8890    0.0000 O   0  0
   12.6727   -5.8442    0.0000 C   0  0  1  0  0  0
   11.9727   -4.6373    0.0000 O   0  0
    5.9831   -8.5649    0.0000 O   0  0
   13.3727   -5.4407    0.0000 C   0  0  1  0  0  0
   12.6693   -6.6511    0.0000 O   0  0
   14.0693   -5.8407    0.0000 C   0  0
   13.3693   -4.6304    0.0000 C   0  0
   14.7693   -5.4373    0.0000 C   0  0
   14.0693   -6.6476    0.0000 C   0  0
    8.3541   -7.2334    0.0000 C   0  0
   15.4835   -5.8503    0.0000 O   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  1  6
 18 23  1  0
 19 24  1  6
 21 25  1  0
 21 26  1  1
 23 27  1  6
 25 28  1  0
 25 29  1  1
 28 30  1  0
 28 31  1  6
 30 32  1  0
 30 33  1  0
  8 11  1  0
 10 13  1  1
 14 16  1  0
 19 23  1  0
  1  2  1  0
  7 34  1  1
 32 35  1  0
M  END
> <Source_Id>
C11051

> <Synonyms>
26-Hydroxy-24-epi-brassinolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
26-Hydroxy-24-epi-brassinolide

> <Canonical_Smiles>
CC(CO)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
8039

> <Molecular_Formula>
C28H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.340005

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   15.5774  -14.1342    0.0000 C   0  0
   15.5908  -13.3051    0.0000 C   0  0
   16.3178  -12.9043    0.0000 C   0  0
   16.2910  -14.5624    0.0000 C   0  0
   17.0138  -14.1574    0.0000 C   0  0
   17.0236  -13.3282    0.0000 C   0  0
   17.7472  -12.9244    0.0000 C   0  0
   18.4608  -13.3454    0.0000 C   0  0
   18.4509  -14.1746    0.0000 C   0  0
   17.7274  -14.5826    0.0000 O   0  0
   14.8582  -14.5392    0.0000 O   0  0
   14.1485  -14.1110    0.0000 C   0  0
   13.4251  -14.5160    0.0000 C   0  0
   19.1577  -14.6087    0.0000 O   0  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
  9 14  2  0
M  END
> <Source_Id>
C11052

> <Synonyms>
7-Ethoxycoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Ethoxycoumarin

> <Canonical_Smiles>
CCOc1ccc2C=CC(=O)Oc2c1

> <MMDid>
8040

> <Molecular_Formula>
C11H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.062995

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    2.2792  -11.7459    0.0000 C   0  0
    2.2792  -12.5750    0.0000 C   0  0
    2.9996  -12.9917    0.0000 C   0  0
    2.9996  -11.3333    0.0000 C   0  0
    3.7116  -11.7459    0.0000 C   0  0  1  0  0  0
    3.7081  -12.5770    0.0000 C   0  0
    4.4978  -12.8401    0.0000 O   0  0
    4.9866  -12.1689    0.0000 C   0  0  1  0  0  0
    4.5033  -11.4936    0.0000 C   0  0  1  0  0  0
    5.8157  -12.1723    0.0000 C   0  0
    6.2256  -12.8930    0.0000 C   0  0
    7.0548  -12.8964    0.0000 C   0  0
    7.4703  -12.1795    0.0000 C   0  0
    7.0607  -11.4591    0.0000 C   0  0
    6.2316  -11.4557    0.0000 C   0  0
    1.5566  -11.3330    0.0000 C   0  0
    0.8378  -11.7451    0.0000 C   0  0
    0.1235  -11.3322    0.0000 C   0  0
    1.5566  -12.9921    0.0000 O   0  0
    3.7020  -10.9461    0.0000 O   0  0
    8.2994  -12.1830    0.0000 O   0  0
    7.4643  -13.6126    0.0000 O   0  0
    8.2935  -13.6161    0.0000 C   0  0
    8.7131  -12.9033    0.0000 C   0  0
    2.9826  -10.5422    0.0000 C   0  0
    4.9125  -10.7709    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  6  1  0
  1 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
  2 19  2  0
  9  5  1  0
  5 20  1  1
  4  1  2  0
  8 10  1  1
 13 21  1  0
 12 22  1  0
  1  2  1  0
 22 23  1  0
  2  3  1  0
 21 24  1  0
  3  6  2  0
  5  4  1  0
 10 11  2  0
 20 25  1  0
  9 26  1  6
M  END
> <Source_Id>
C11053

> <Synonyms>
9,10-Dihydrokadsurenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-Dihydrokadsurenone

> <Canonical_Smiles>
CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c3ccc(OC)c(OC)c3

> <MMDid>
8041

> <Molecular_Formula>
C21H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.178025

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
    8.4584   -4.3917    0.0000 C   0  0  1  0  0  0
    8.4542   -5.2167    0.0000 C   0  0  1  0  0  0
    9.1666   -5.6328    0.0000 C   0  0  1  0  0  0
    9.8831   -5.2239    0.0000 C   0  0  2  0  0  0
    9.8872   -4.3989    0.0000 C   0  0  1  0  0  0
    9.1749   -3.9827    0.0000 O   0  0
    1.4708   -1.1166    0.0000 C   0  0  1  0  0  0
    1.4667   -0.2917    0.0000 C   0  0
    0.7501    0.1172    0.0000 C   0  0
    0.0377   -0.2989    0.0000 C   0  0  1  0  0  0
    0.0419   -1.1238    0.0000 C   0  0  2  0  0  0
    0.7585   -1.5327    0.0000 O   0  0
    1.4708   -2.7583    0.0000 C   0  0
    2.8991   -2.7583    0.0000 C   0  0  2  0  0  0
    2.1870   -2.3459    0.0000 C   0  0  1  0  0  0
    1.4708   -3.5833    0.0000 C   0  0
    0.7555   -3.9973    0.0000 C   0  0
    0.7564   -4.8238    0.0000 C   0  0  1  0  0  0
    1.4725   -5.2363    0.0000 O   0  0
    2.8991   -3.5833    0.0000 C   0  0
    2.1822   -4.8152    0.0000 C   0  0
    2.8935   -5.2291    0.0000 C   0  0
    3.6103   -3.9972    0.0000 C   0  0
    3.6052   -4.8257    0.0000 C   0  0  2  0  0  0
    4.3955   -3.7460    0.0000 C   0  0
    4.8824   -4.4193    0.0000 C   0  0  2  0  0  0
    4.3858   -5.0769    0.0000 C   0  0  1  0  0  0
    4.7170   -5.8426    0.0000 C   0  0
    5.5364   -5.9297    0.0000 C   0  0
    5.7018   -4.5148    0.0000 C   0  0  1  0  0  0
    6.0236   -5.2759    0.0000 C   0  0  1  0  0  0
    6.8483   -5.2011    0.0000 C   0  0
    7.0360   -4.3937    0.0000 C   0  0  2  0  0  0
    6.3250   -3.9695    0.0000 C   0  0
    2.1833   -1.5250    0.0000 O   0  0
   -0.5500   -1.7083    0.0000 C   0  0
   -0.6750    0.1125    0.0000 N   0  0
   -1.3917   -0.3000    0.0000 C   0  0
   -0.6792    0.9375    0.0000 C   0  0
    3.6084   -2.3417    0.0000 C   0  0
    0.0375   -5.2292    0.0000 C   0  0
   -0.6792   -4.8167    0.0000 C   0  0
    2.0708   -3.5791    0.0000 O   0  0
    1.9625   -4.0125    0.0000 O   0  0
    7.7459   -3.9791    0.0000 O   0  0
   10.5959   -3.9791    0.0000 C   0  0
   10.5917   -5.6333    0.0000 O   0  0
   11.3042   -5.2167    0.0000 C   0  0
    9.1583   -6.4541    0.0000 O   0  0
    8.4417   -6.8625    0.0000 C   0  0
    7.7376   -5.6250    0.0000 O   0  0
    7.7334   -6.4500    0.0000 C   0  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 31 29  1  1
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 11 36  1  6
 16 17  1  0
 10 37  1  1
 17 18  1  0
 37 38  1  0
 18 19  1  0
 37 39  1  0
 19 21  1  0
 14 40  1  1
  7  8  1  0
 18 41  1  1
  8  9  1  0
 41 42  1  0
  9 10  1  0
 20 43  2  0
 21 22  1  0
 21 44  2  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 33 45  1  6
  1 45  1  6
 23 24  1  0
  5 46  1  1
 24 27  1  0
  4 47  1  6
 26 25  1  1
 47 48  1  0
 25 23  2  0
  3 49  1  1
  6  1  1  0
 49 50  1  0
  2 51  1  1
  1  2  1  0
 51 52  1  0
 13 16  1  0
M  END
> <Source_Id>
C11054

> <Synonyms>
Spinosyn A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn A

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC

> <MMDid>
8042

> <Molecular_Formula>
C41H65NO10

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.460849

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
    7.9334  -13.2250    0.0000 C   0  0  1  0  0  0
    7.9292  -14.0542    0.0000 C   0  0  1  0  0  0
    8.6458  -14.4744    0.0000 C   0  0  1  0  0  0
    9.3665  -14.0614    0.0000 C   0  0  2  0  0  0
    9.3706  -13.2322    0.0000 C   0  0  1  0  0  0
    8.6541  -12.8161    0.0000 O   0  0
    0.9125   -9.9333    0.0000 C   0  0  1  0  0  0
    0.9084   -9.1042    0.0000 C   0  0
    0.1876   -8.6953    0.0000 C   0  0
   -0.5289   -9.1114    0.0000 C   0  0  1  0  0  0
   -0.5247   -9.9405    0.0000 C   0  0  2  0  0  0
    0.1960  -10.3536    0.0000 O   0  0
    0.9125  -11.5833    0.0000 C   0  0
    2.3449  -11.5833    0.0000 C   0  0  2  0  0  0
    1.6329  -11.1708    0.0000 C   0  0  1  0  0  0
    0.9125  -12.4125    0.0000 C   0  0
    0.1930  -12.8307    0.0000 C   0  0
    0.1939  -13.6613    0.0000 C   0  0  1  0  0  0
    0.9142  -14.0738    0.0000 O   0  0
    2.3449  -12.4125    0.0000 C   0  0
    1.6281  -13.6527    0.0000 C   0  0
    2.3393  -14.0666    0.0000 C   0  0
    3.0603  -12.8305    0.0000 C   0  0
    3.0552  -13.6631    0.0000 C   0  0  2  0  0  0
    3.8539  -12.5794    0.0000 C   0  0
    4.3408  -13.2526    0.0000 C   0  0  2  0  0  0
    3.8442  -13.9186    0.0000 C   0  0  1  0  0  0
    4.1754  -14.6801    0.0000 C   0  0
    4.9989  -14.7756    0.0000 C   0  0
    5.1643  -13.3481    0.0000 C   0  0  1  0  0  0
    5.4903  -14.1134    0.0000 C   0  0  1  0  0  0
    6.3192  -14.0386    0.0000 C   0  0
    6.5069  -13.2270    0.0000 C   0  0  2  0  0  0
    5.7917  -12.8028    0.0000 C   0  0
    1.6292  -10.3458    0.0000 O   0  0
   -1.1166  -10.5250    0.0000 C   0  0
   -1.2458   -8.7000    0.0000 N   0  0
   -1.9625   -9.1125    0.0000 C   0  0
    3.0584  -11.1667    0.0000 C   0  0
   -0.5291  -14.0667    0.0000 C   0  0
   -1.2500  -13.6542    0.0000 C   0  0
    1.5125  -12.4083    0.0000 O   0  0
    1.4042  -12.8458    0.0000 O   0  0
    7.2167  -12.8125    0.0000 O   0  0
   10.0834  -12.8125    0.0000 C   0  0
   10.0792  -14.4750    0.0000 O   0  0
   10.7959  -14.0542    0.0000 C   0  0
    8.6375  -15.3000    0.0000 O   0  0
    7.9167  -15.7083    0.0000 C   0  0
    7.2084  -14.4667    0.0000 O   0  0
    7.2042  -15.2958    0.0000 C   0  0
 13 16  1  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 31 29  1  1
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 11 36  1  6
 16 17  1  0
 10 37  1  1
 17 18  1  0
 37 38  1  0
 18 19  1  0
 14 39  1  1
 19 21  1  0
 18 40  1  1
  7  8  1  0
 40 41  1  0
  8  9  1  0
 20 42  2  0
  9 10  1  0
 21 43  2  0
 21 22  1  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 33 44  1  6
  1 44  1  6
 12  7  1  0
  5 45  1  1
 23 24  1  0
  4 46  1  6
 24 27  1  0
 46 47  1  0
 26 25  1  1
  3 48  1  1
 25 23  2  0
 48 49  1  0
  6  1  1  0
  2 50  1  1
 50 51  1  0
  1  2  1  0
M  END
> <Source_Id>
C11055

> <Synonyms>
Spinosyn B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn B

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC

> <MMDid>
8043

> <Molecular_Formula>
C40H63NO10

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.445199

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
    7.9334  -13.6000    0.0000 C   0  0  1  0  0  0
    7.9292  -14.4292    0.0000 C   0  0  1  0  0  0
    8.6458  -14.8453    0.0000 C   0  0  1  0  0  0
    9.3665  -14.4364    0.0000 C   0  0  2  0  0  0
    9.3706  -13.6072    0.0000 C   0  0  1  0  0  0
    8.6541  -13.1869    0.0000 O   0  0
    0.9125  -10.3083    0.0000 C   0  0  1  0  0  0
    0.9084   -9.4792    0.0000 C   0  0
    0.1876   -9.0661    0.0000 C   0  0
   -0.5289   -9.4864    0.0000 C   0  0  1  0  0  0
   -0.5247  -10.3155    0.0000 C   0  0  2  0  0  0
    0.1960  -10.7244    0.0000 O   0  0
    0.9125  -11.9583    0.0000 C   0  0
    2.3449  -11.9583    0.0000 C   0  0  2  0  0  0
    1.6329  -11.5417    0.0000 C   0  0  1  0  0  0
    0.9125  -12.7875    0.0000 C   0  0
    0.1930  -13.2015    0.0000 C   0  0
    0.1939  -14.0321    0.0000 C   0  0  1  0  0  0
    0.9142  -14.4488    0.0000 O   0  0
    2.3449  -12.7875    0.0000 C   0  0
    1.6281  -14.0235    0.0000 C   0  0
    2.3393  -14.4416    0.0000 C   0  0
    3.0603  -13.2014    0.0000 C   0  0
    3.0552  -14.0340    0.0000 C   0  0  2  0  0  0
    3.8539  -12.9502    0.0000 C   0  0
    4.3408  -13.6276    0.0000 C   0  0  2  0  0  0
    3.8442  -14.2894    0.0000 C   0  0  1  0  0  0
    4.1754  -15.0509    0.0000 C   0  0
    4.9989  -15.1464    0.0000 C   0  0
    5.1643  -13.7231    0.0000 C   0  0  1  0  0  0
    5.4903  -14.4884    0.0000 C   0  0  1  0  0  0
    6.3192  -14.4136    0.0000 C   0  0
    6.5069  -13.6020    0.0000 C   0  0  2  0  0  0
    5.7917  -13.1737    0.0000 C   0  0
    1.6292  -10.7167    0.0000 O   0  0
   -1.2458   -9.0708    0.0000 N   0  0
   -1.9625   -9.4875    0.0000 C   0  0
   -1.2500   -8.2417    0.0000 C   0  0
    3.0584  -11.5375    0.0000 C   0  0
   -0.5291  -14.4417    0.0000 C   0  0
   -1.2500  -14.0250    0.0000 C   0  0
    1.5125  -12.7833    0.0000 O   0  0
    1.4042  -13.2167    0.0000 O   0  0
    7.2167  -13.1833    0.0000 O   0  0
   10.0834  -13.1833    0.0000 C   0  0
   10.0792  -14.8458    0.0000 O   0  0
   10.7959  -14.4292    0.0000 C   0  0
    8.6375  -15.6708    0.0000 O   0  0
    7.9167  -16.0833    0.0000 C   0  0
    7.2084  -14.8375    0.0000 O   0  0
    7.2042  -15.6667    0.0000 C   0  0
    5.4042  -15.8625    0.0000 C   0  0
   -1.2458  -10.7208    0.0000 C   0  0
 27 28  1  1
 28 29  2  0
 29 31  1  0
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 10 36  1  1
 16 17  1  0
 36 37  1  0
 17 18  1  0
 36 38  1  0
 18 19  1  0
 14 39  1  1
 19 21  1  0
 18 40  1  1
  7  8  1  0
 40 41  1  0
  8  9  1  0
 20 42  2  0
  9 10  1  0
 21 43  2  0
 21 22  1  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 33 44  1  6
  1 44  1  6
 12  7  1  0
  5 45  1  1
 23 24  1  0
  4 46  1  6
 24 27  1  0
 46 47  1  0
 26 25  1  1
  3 48  1  1
 25 23  2  0
 48 49  1  0
  6  1  1  0
  2 50  1  1
 50 51  1  0
  1  2  1  0
 13 16  1  0
 29 52  1  0
 26 27  1  0
 11 53  1  6
M  END
> <Source_Id>
C11056

> <Synonyms>
Spinosyn D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn D

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C(=C[C@H]4[C@@H]3CC(=O)O1)C)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC

> <MMDid>
8044

> <Molecular_Formula>
C42H67NO10

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.476499

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    1.1836   -2.4053    0.0000 C   0  0
    0.7601   -3.1133    0.0000 C   0  0
    1.1630   -3.8391    0.0000 C   0  0
    1.9900   -3.8505    0.0000 C   0  0
    2.4176   -3.1383    0.0000 C   0  0
    2.0141   -2.4189    0.0000 C   0  0
    3.2467   -3.1517    0.0000 C   0  0
    3.6459   -3.8757    0.0000 C   0  0
    4.4749   -3.8891    0.0000 C   0  0
    4.9031   -3.1813    0.0000 C   0  0
    4.4980   -2.4561    0.0000 C   0  0
    3.6690   -2.4428    0.0000 C   0  0
    0.7825   -1.6802    0.0000 Cl  0  0
   -0.0690   -3.1010    0.0000 Cl  0  0
    4.9262   -1.7443    0.0000 Cl  0  0
    5.7321   -3.1947    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
  1 13  1  0
  2 14  1  0
  5  7  1  0
 11 15  1  0
  1  2  2  0
 10 16  1  0
M  END
> <Source_Id>
C11057

> <Synonyms>
3,4,3',4'-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,3',4'-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2

> <MMDid>
8045

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   -0.0042   -1.4583    0.0000 C   0  0
   -0.0042   -2.2875    0.0000 C   0  0
    0.7162   -2.7042    0.0000 C   0  0
    0.7162   -1.0458    0.0000 C   0  0
    1.4324   -1.4583    0.0000 C   0  0
    1.4288   -2.2875    0.0000 C   0  0
    2.1415   -2.7072    0.0000 O   0  0
    2.1486   -1.0489    0.0000 O   0  0
    2.8655   -1.4644    0.0000 C   0  0
    2.8580   -2.2914    0.0000 C   0  0
    3.5710   -2.7135    0.0000 C   0  0
    4.2915   -2.3043    0.0000 C   0  0
    4.2990   -1.4773    0.0000 C   0  0
    3.5859   -1.0595    0.0000 C   0  0
    3.5934   -0.2303    0.0000 Cl  0  0
    5.0213   -1.0713    0.0000 Cl  0  0
    5.0064   -2.7275    0.0000 Cl  0  0
    3.5636   -3.5426    0.0000 Cl  0  0
  8  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
 14 15  1  0
  6  7  1  0
 13 16  1  0
  7 10  1  0
 12 17  1  0
  9  8  1  0
 11 18  1  0
M  END
> <Source_Id>
C11058

> <Synonyms>
1,2,3,4-Tetrachlorodibenzodioxin
 1,2,3,4-TCDD
 1,2,3,4-Tetrachlorodibenzo-p-dioxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,4-Tetrachlorodibenzodioxin

> <Canonical_Smiles>
Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl

> <MMDid>
8046

> <Molecular_Formula>
C12H4Cl4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.89654084

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    4.3897  -12.4764    0.0000 C   0  0
    4.3897  -11.7290    0.0000 C   0  0
    5.1117  -12.9227    0.0000 O   0  0
    3.6634  -12.9227    0.0000 C   0  0
    5.1117  -11.2786    0.0000 O   0  0
    3.6634  -11.2786    0.0000 C   0  0
    5.8134  -12.4764    0.0000 C   0  0
    2.9509  -12.4764    0.0000 C   0  0
    3.6634  -13.7620    0.0000 Cl  0  0
    5.8134  -11.6639    0.0000 C   0  0
    2.9509  -11.7290    0.0000 C   0  0
    6.5526  -12.9227    0.0000 C   0  0
    6.5526  -11.2786    0.0000 C   0  0
    2.2120  -11.3457    0.0000 Cl  0  0
    7.2712  -12.4764    0.0000 C   0  0
    7.2712  -11.7290    0.0000 C   0  0
    6.5526  -10.4435    0.0000 Cl  0  0
    8.0201  -12.8598    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
  7 10  2  0
  8 11  1  0
 15 16  1  0
M  END
> <Source_Id>
C11059

> <Synonyms>
1,3,6,8-Tetrachlorodibenzo-p-dioxin
 1,3,6,8-Tetrachlorodibenzodioxin
 1,3,6,8-TCDD

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,6,8-Tetrachlorodibenzo-p-dioxin

> <Canonical_Smiles>
Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1

> <MMDid>
8047

> <Molecular_Formula>
C12H4Cl4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.89654084

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
    2.1042  -12.0333    0.0000 C   0  0
    2.1042  -12.8625    0.0000 C   0  0
    2.8245  -13.2750    0.0000 C   0  0
    3.5407  -12.8625    0.0000 C   0  0
    3.5407  -12.0333    0.0000 C   0  0  2  0  0  0
    2.8245  -11.6167    0.0000 C   0  0
    4.2542  -11.6208    0.0000 C   0  0
    4.9708  -12.0375    0.0000 C   0  0
    5.6875  -11.6250    0.0000 C   0  0
    6.4000  -12.0417    0.0000 C   0  0
    6.4000  -12.8667    0.0000 C   0  0
    7.1167  -13.2750    0.0000 O   0  0
    1.3833  -13.2708    0.0000 O   0  0
    4.2542  -13.2750    0.0000 C   0  0
    3.5375  -11.2000    0.0000 C   0  0
    2.1000  -11.2042    0.0000 C   0  0
    5.6833  -10.7958    0.0000 C   0  0
    4.2542  -12.4458    0.0000 O   0  0
    5.6833  -13.2750    0.0000 O   0  0
  3  4  2  0
  9 10  2  0
  4  5  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
  2 13  2  0
  4 14  1  0
  5  7  1  6
  6 15  1  0
  1  2  1  0
  6 16  1  0
  7  8  2  0
  9 17  1  0
  2  3  1  0
  5 18  1  1
  8  9  1  0
 11 19  2  0
M  END
> <Source_Id>
C11060

> <Synonyms>
(-)-Abscisic acid
 (-)-ABA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Abscisic acid

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\[C@]1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
8048

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   11.6676  -14.9362    0.0000 C   0  0
   11.6676  -15.7740    0.0000 C   0  0
   10.9422  -14.5228    0.0000 C   0  0
   12.3783  -14.5194    0.0000 C   0  0
   10.9422  -16.1943    0.0000 C   0  0
   12.0706  -16.4814    0.0000 C   0  0
   12.4556  -15.9803    0.0000 C   0  0
   10.2273  -14.9362    0.0000 C   0  0
   10.9388  -13.6961    0.0000 C   0  0
   13.0967  -14.9328    0.0000 C   0  0
   10.2273  -15.7740    0.0000 C   0  0
   13.8116  -14.5159    0.0000 C   0  0
   14.5224  -14.9293    0.0000 C   0  0
   13.8040  -13.6927    0.0000 C   0  0
   15.2374  -14.5125    0.0000 C   0  0
   15.9516  -14.9224    0.0000 C   0  0
   16.6665  -14.5091    0.0000 C   0  0
   17.3849  -14.9190    0.0000 C   0  0
   16.6630  -13.6858    0.0000 C   0  0
   18.0957  -14.5056    0.0000 C   0  0
   18.8107  -14.9190    0.0000 O   0  0
   18.0888  -13.6823    0.0000 O   0  0
   19.5229  -14.5080    0.0000 C   0  0  2  0  0  0
   20.2335  -14.9212    0.0000 O   0  0
   20.9457  -14.5102    0.0000 C   0  0  1  0  0  0
   20.9471  -13.6858    0.0000 C   0  0  2  0  0  0
   20.2363  -13.2724    0.0000 C   0  0  1  0  0  0
   19.5199  -13.6834    0.0000 C   0  0  1  0  0  0
   20.2377  -12.4480    0.0000 O   0  0
   21.6606  -14.9236    0.0000 C   0  0
   21.6593  -15.7480    0.0000 O   0  0
   22.3770  -14.5126    0.0000 O   0  0
   18.8080  -13.2719    0.0000 O   0  0
   21.6634  -13.2748    0.0000 O   0  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  8 11  1  0
 23 21  1  1
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  2  7  1  0
 27 29  1  1
  3  8  1  0
 25 30  1  1
  3  9  1  0
 30 31  1  0
  4 10  2  0
 30 32  2  0
  5 11  1  0
 28 33  1  6
 10 12  1  0
 26 34  1  6
M  END
> <Source_Id>
C11061
HMDB03141

> <Synonyms>
all-trans-Retinoyl-beta-glucuronide
 Retinoyl glucuronide
Retinoyl b-glucuronide

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
all-trans-Retinoyl-beta-glucuronide

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
8049

> <Molecular_Formula>
C26H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.24102

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
   15.8135  -12.6826    0.0000 N   0  0
   14.9300  -13.2853    0.0000 C   0  0  1  0  0  0
   17.1520  -12.6826    0.0000 C   0  0
   15.8135  -11.9165    0.0000 C   0  0
   14.6930  -13.9976    0.0000 C   0  0  1  0  0  0
   14.2916  -12.8263    0.0000 O   0  0
   17.1520  -11.9165    0.0000 C   0  0
   17.8123  -13.0675    0.0000 N   0  0
   16.4807  -11.5278    0.0000 N   0  0
   13.9177  -13.9976    0.0000 C   0  0  1  0  0  0
   15.1423  -14.6237    0.0000 O   0  0
   13.6669  -13.2743    0.0000 C   0  0  1  0  0  0
   17.8123  -11.5306    0.0000 C   0  0
   18.4794  -12.6826    0.0000 C   0  0
   13.4642  -14.6237    0.0000 O   0  0
   12.9621  -13.0442    0.0000 C   0  0
   18.4794  -11.9165    0.0000 N   0  0
   17.8123  -10.7785    0.0000 N   0  0
   12.7128  -14.5483    0.0000 P   0  0
   11.9156  -13.5442    0.0000 O   0  0
   12.7720  -13.8196    0.0000 O   0  0
   11.9677  -14.5607    0.0000 O   0  0
   12.7100  -15.3127    0.0000 O   0  0
   10.6918  -13.5552    0.0000 P   0  0
   10.6889  -15.2210    0.0000 O   0  0
   10.6861  -12.8086    0.0000 O   0  0
    9.9312  -13.5442    0.0000 O   0  0
   10.6889  -16.7306    0.0000 P   0  0
   11.4903  -16.7142    0.0000 O   0  0
   10.7030  -17.4827    0.0000 O   0  0
    9.9283  -16.7196    0.0000 O   0  0
   12.1439  -16.3347    0.0000 C   0  0
   12.8044  -16.7142    0.0000 C   0  0
   13.4642  -16.3292    0.0000 C   0  0
   12.8044  -17.4827    0.0000 C   0  0
   12.8015  -15.8757    0.0000 C   0  0
   14.1313  -16.7142    0.0000 C   0  0
   13.4587  -15.5703    0.0000 O   0  0
   14.7861  -16.3292    0.0000 N   0  0
   14.1313  -17.4827    0.0000 O   0  0
   15.4519  -16.7142    0.0000 C   0  0
   16.1067  -16.3292    0.0000 C   0  0
   16.7725  -16.7142    0.0000 C   0  0
   17.4396  -16.3292    0.0000 N   0  0
   16.7725  -17.4827    0.0000 O   0  0
   18.0944  -16.7142    0.0000 C   0  0
   18.7547  -16.3292    0.0000 C   0  0
   19.4150  -16.7142    0.0000 S   0  0
   20.0808  -16.3292    0.0000 C   0  0
   20.7411  -16.7142    0.0000 C   0  0
   20.0808  -15.5703    0.0000 O   0  0
   21.3917  -16.3292    0.0000 C   0  0
   22.0575  -16.7142    0.0000 C   0  0
   22.7238  -16.3301    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 53 54  1  0
M  END
> <Source_Id>
C11062

> <Synonyms>
4-Hydroxybutyryl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxybutyryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCO

> <MMDid>
8050

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.5292  -12.6041    0.0000 C   0  0
    5.5250  -11.7750    0.0000 C   0  0
    6.2374  -11.3547    0.0000 C   0  0
    6.9581  -11.7678    0.0000 C   0  0
    6.9623  -12.5969    0.0000 C   0  0
    6.2457  -13.0130    0.0000 C   0  0
    2.6625  -12.6083    0.0000 C   0  0
    2.6625  -11.7791    0.0000 C   0  0
    3.3829  -11.3625    0.0000 C   0  0
    4.0990  -11.7791    0.0000 C   0  0
    4.0990  -12.6083    0.0000 C   0  0
    3.3829  -13.0208    0.0000 C   0  0
    4.8125  -13.0166    0.0000 O   0  0
    7.6747  -11.3475    0.0000 N   0  3
    3.3839  -13.8500    0.0000 Cl  0  0
    4.8180  -11.3630    0.0000 Cl  0  0
    1.9441  -11.3621    0.0000 Cl  0  0
    7.6705  -10.5183    0.0000 O   0  5
    8.3954  -11.7605    0.0000 O   0  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  4 14  1  0
  1  2  2  0
 12 15  1  0
  2  3  1  0
 10 16  1  0
  3  4  2  0
  8 17  1  0
  4  5  1  0
 14 18  1  0
  5  6  2  0
 14 19  2  0
M  CHG  2  14   1  18  -1
M  END
> <Source_Id>
C11063

> <Synonyms>
Chlornitrofen
 MC-338
 2,4,6-Trichlorophenyl 4-nitrophenyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlornitrofen

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1

> <MMDid>
8051

> <Molecular_Formula>
C12H6Cl3NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.94132713

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    4.2000  -12.2750    0.0000 C   0  0
    4.2042  -11.4459    0.0000 C   0  0
    3.4876  -11.0298    0.0000 C   0  0
    2.7669  -11.4387    0.0000 C   0  0
    2.7628  -12.2678    0.0000 C   0  0
    3.4793  -12.6881    0.0000 C   0  0
    7.0667  -12.2792    0.0000 C   0  0
    7.0667  -11.4500    0.0000 C   0  0
    6.3463  -11.0375    0.0000 C   0  0
    5.6302  -11.4500    0.0000 C   0  0
    5.6302  -12.2792    0.0000 C   0  0
    6.3463  -12.6959    0.0000 C   0  0
    4.9167  -12.6917    0.0000 O   0  0
    2.0545  -11.0225    0.0000 C   0  0
    7.7810  -11.0372    0.0000 N   0  3
    8.4998  -11.4493    0.0000 O   0  0
    7.7805  -10.2080    0.0000 O   0  5
    2.0587  -10.1934    0.0000 F   0  0
    1.3338  -11.4314    0.0000 F   0  0
    1.3417  -10.6084    0.0000 F   0  0
    3.4751  -13.5172    0.0000 N   0  3
    2.7544  -13.9261    0.0000 O   0  5
    4.1917  -13.9334    0.0000 O   0  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  4 14  1  0
  1  2  2  0
  8 15  1  0
  2  3  1  0
 15 16  2  0
  3  4  2  0
 15 17  1  0
  4  5  1  0
 14 18  1  0
  5  6  2  0
 14 19  1  0
  7  8  2  0
 14 20  1  0
  8  9  1  0
  6 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
M  CHG  4  15   1  17  -1  21   1  22  -1
M  END
> <Source_Id>
C11064

> <Synonyms>
Fluorodifen
 Preforan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluorodifen

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1

> <MMDid>
8052

> <Molecular_Formula>
C13H7F3N2O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.0307076

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    4.0458  -12.6375    0.0000 C   0  0
    4.0500  -11.8083    0.0000 C   0  0
    3.3334  -11.3881    0.0000 C   0  0
    2.6127  -11.8011    0.0000 C   0  0
    2.6085  -12.6303    0.0000 C   0  0
    3.3251  -13.0464    0.0000 C   0  0
    6.9083  -12.6417    0.0000 C   0  0
    6.9083  -11.8125    0.0000 C   0  0
    6.1879  -11.3958    0.0000 C   0  0
    5.4718  -11.8125    0.0000 C   0  0
    5.4718  -12.6417    0.0000 C   0  0
    6.1879  -13.0542    0.0000 C   0  0
    4.7625  -13.0500    0.0000 O   0  0
    3.3209  -13.8755    0.0000 Cl  0  0
    1.8961  -11.3808    0.0000 Cl  0  0
    7.6267  -11.3955    0.0000 N   0  3
    8.3456  -11.8118    0.0000 O   0  0
    7.6263  -10.5663    0.0000 O   0  5
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
  2  3  1  0
  8 16  1  0
  3  4  2  0
 16 17  2  0
  4  5  1  0
 16 18  1  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C11065

> <Synonyms>
Nitrofen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitrofen

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1

> <MMDid>
8053

> <Molecular_Formula>
C12H7Cl2NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.98029942

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    3.7000  -12.4792    0.0000 C   0  0
    3.7041  -11.6500    0.0000 C   0  0
    2.9876  -11.2339    0.0000 C   0  0
    2.2669  -11.6428    0.0000 C   0  0
    2.2627  -12.4720    0.0000 C   0  0
    2.9792  -12.8922    0.0000 C   0  0
    6.5666  -12.4750    0.0000 C   0  0
    6.5666  -11.6458    0.0000 C   0  0
    5.8463  -11.2333    0.0000 C   0  0
    5.1301  -11.6458    0.0000 C   0  0
    5.1301  -12.4750    0.0000 C   0  0
    5.8463  -12.8917    0.0000 C   0  0
    4.4166  -12.8917    0.0000 O   0  0
    2.9751  -13.7214    0.0000 Cl  0  0
    1.5503  -11.2267    0.0000 Cl  0  0
    7.2791  -12.8917    0.0000 C   0  0
    7.9958  -12.4750    0.0000 O   0  0
    8.7149  -12.8908    0.0000 C   0  0
    7.2791  -13.7208    0.0000 O   0  0
    7.2809  -11.2330    0.0000 N   0  3
    7.9997  -11.6451    0.0000 O   0  0
    7.2805  -10.4080    0.0000 O   0  5
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
  2  3  1  0
  7 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 16 19  2  0
  7  8  2  0
  8 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  2  0
 20 22  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
C11066

> <Synonyms>
MC-4379

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MC-4379

> <Canonical_Smiles>
COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]

> <MMDid>
8054

> <Molecular_Formula>
C14H9Cl2NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.98577942

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    3.7000  -12.4792    0.0000 C   0  0
    3.7041  -11.6500    0.0000 C   0  0
    2.9876  -11.2339    0.0000 C   0  0
    2.2669  -11.6428    0.0000 C   0  0
    2.2627  -12.4720    0.0000 C   0  0
    2.9792  -12.8922    0.0000 C   0  0
    6.5666  -12.4750    0.0000 C   0  0
    6.5666  -11.6458    0.0000 C   0  0
    5.8463  -11.2333    0.0000 C   0  0
    5.1301  -11.6458    0.0000 C   0  0
    5.1301  -12.4750    0.0000 C   0  0
    5.8463  -12.8917    0.0000 C   0  0
    4.4166  -12.8917    0.0000 O   0  0
    2.9751  -13.7214    0.0000 Cl  0  0
    1.5503  -11.2267    0.0000 Cl  0  0
    7.2791  -12.8917    0.0000 C   0  0
    7.9958  -12.4750    0.0000 O   0  0
    8.7149  -12.8908    0.0000 C   0  0
    7.2791  -13.7208    0.0000 O   0  0
    7.2809  -11.2330    0.0000 N   0  3
    7.9997  -11.6451    0.0000 O   0  0
    7.2847  -10.4080    0.0000 O   0  5
    4.4248  -11.2411    0.0000 Cl  0  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
  2  3  1  0
  7 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 16 19  2  0
  7  8  2  0
  8 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  2  0
 20 22  1  0
 10 11  1  0
  2 23  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
C11067

> <Synonyms>
MC-3761

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MC-3761

> <Canonical_Smiles>
COC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]

> <MMDid>
8055

> <Molecular_Formula>
C14H8Cl3NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.94680713

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    2.5750   -5.6042    0.0000 C   0  0
    2.5791   -4.7750    0.0000 C   0  0
    1.8626   -4.3589    0.0000 C   0  0
    1.1419   -4.7678    0.0000 C   0  0
    1.1377   -5.5970    0.0000 C   0  0
    1.8542   -6.0172    0.0000 C   0  0
    5.4416   -5.6000    0.0000 C   0  0
    5.4416   -4.7708    0.0000 C   0  0
    4.7213   -4.3583    0.0000 C   0  0
    4.0051   -4.7708    0.0000 C   0  0
    4.0051   -5.6000    0.0000 C   0  0
    4.7213   -6.0167    0.0000 C   0  0
    3.2916   -6.0167    0.0000 O   0  0
    1.8501   -6.8464    0.0000 Cl  0  0
    0.4253   -4.3517    0.0000 Cl  0  0
    6.1541   -6.0167    0.0000 C   0  0
    6.8708   -5.6000    0.0000 O   0  0
    7.5899   -6.0158    0.0000 C   0  0
    6.1541   -6.8458    0.0000 O   0  0
    6.1559   -4.3580    0.0000 N   0  3
    6.8747   -4.7701    0.0000 O   0  0
    6.1597   -3.5330    0.0000 O   0  5
    8.3046   -5.6038    0.0000 C   0  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
  2  3  1  0
  7 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 16 19  2  0
  7  8  2  0
  8 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  2  0
 20 22  1  0
 10 11  1  0
 18 23  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
C11068

> <Synonyms>
MC-5127

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MC-5127

> <Canonical_Smiles>
CCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]

> <MMDid>
8056

> <Molecular_Formula>
C15H11Cl2NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.00142942

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    3.4292   -4.8959    0.0000 C   0  0
    3.4333   -4.0667    0.0000 C   0  0
    2.7168   -3.6506    0.0000 C   0  0
    1.9961   -4.0595    0.0000 C   0  0
    1.9919   -4.8887    0.0000 C   0  0
    2.7084   -5.3089    0.0000 C   0  0
    6.2958   -4.8917    0.0000 C   0  0
    6.2958   -4.0625    0.0000 C   0  0
    5.5755   -3.6500    0.0000 C   0  0
    4.8593   -4.0625    0.0000 C   0  0
    4.8593   -4.8917    0.0000 C   0  0
    5.5755   -5.3084    0.0000 C   0  0
    4.1458   -5.3084    0.0000 O   0  0
    2.7043   -6.1381    0.0000 Cl  0  0
    1.2795   -3.6434    0.0000 F   0  0
    7.0083   -5.3084    0.0000 C   0  0
    7.7250   -4.8917    0.0000 O   0  0
    8.4441   -5.3075    0.0000 C   0  0
    7.0083   -6.1375    0.0000 O   0  0
    7.0101   -3.6497    0.0000 N   0  3
    7.7289   -4.0618    0.0000 O   0  0
    7.0139   -2.8247    0.0000 O   0  5
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
  2  3  1  0
  7 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 16 19  2  0
  7  8  2  0
  8 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  2  0
 20 22  1  0
 10 11  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
C11069

> <Synonyms>
MC-6063

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MC-6063

> <Canonical_Smiles>
COC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1[N+](=O)[O-]

> <MMDid>
8057

> <Molecular_Formula>
C14H9ClFNO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.01532991

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    2.8542   -5.5626    0.0000 C   0  0
    2.8583   -4.7334    0.0000 C   0  0
    2.1418   -4.3173    0.0000 C   0  0
    1.4211   -4.7262    0.0000 C   0  0
    1.4169   -5.5554    0.0000 C   0  0
    2.1334   -5.9756    0.0000 C   0  0
    5.7208   -5.5584    0.0000 C   0  0
    5.7208   -4.7292    0.0000 C   0  0
    5.0005   -4.3167    0.0000 C   0  0
    4.2843   -4.7292    0.0000 C   0  0
    4.2843   -5.5584    0.0000 C   0  0
    5.0005   -5.9751    0.0000 C   0  0
    3.5708   -5.9751    0.0000 O   0  0
    2.1293   -6.8048    0.0000 Cl  0  0
    0.7045   -4.3101    0.0000 Cl  0  0
    6.4333   -5.9751    0.0000 C   0  0
    7.1500   -5.5584    0.0000 O   0  0
    7.8691   -5.9742    0.0000 C   0  0
    6.4333   -6.8042    0.0000 O   0  0
    6.4351   -4.3164    0.0000 N   0  3
    7.1539   -4.7285    0.0000 O   0  0
    6.4389   -3.4914    0.0000 O   0  5
    3.5743   -4.3235    0.0000 F   0  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
  2  3  1  0
  7 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 16 19  2  0
  7  8  2  0
  8 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  2  0
 20 22  1  0
 10 11  1  0
  2 23  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
C11070

> <Synonyms>
MC-7181

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MC-7181

> <Canonical_Smiles>
COC(=O)c1cc(Oc2c(F)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]

> <MMDid>
8058

> <Molecular_Formula>
C14H8Cl2FNO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.97635762

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    3.6250  -12.1042    0.0000 C   0  0
    3.6250  -11.2750    0.0000 C   0  0
    4.3454  -10.8583    0.0000 C   0  0
    5.0615  -11.2750    0.0000 C   0  0
    5.0615  -12.1042    0.0000 C   0  0
    4.3454  -12.5167    0.0000 C   0  0
    4.3464  -13.3458    0.0000 O   0  0
    5.7805  -10.8589    0.0000 C   0  0
    4.3464  -10.0292    0.0000 N   0  0
    3.6283   -9.6158    0.0000 C   0  0
    5.0656   -9.6176    0.0000 C   0  0
    5.0625  -13.7625    0.0000 C   0  0
    5.7792  -13.3500    0.0000 N   0  0
    5.0605  -14.5917    0.0000 O   0  0
    6.4965  -13.7689    0.0000 C   0  0
  1  2  2  0
  4  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  1  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
M  END
> <Source_Id>
C11071

> <Synonyms>
Aminocarb
 Matacil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aminocarb

> <Canonical_Smiles>
CNC(=O)Oc1ccc(N(C)C)c(C)c1

> <MMDid>
8059

> <Molecular_Formula>
C11H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.121178

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    4.4792  -11.9292    0.0000 C   0  0
    5.1958  -11.5125    0.0000 C   0  0
    5.9125  -11.9292    0.0000 C   0  0
    6.6292  -11.5125    0.0000 O   0  0
    4.2250  -12.7167    0.0000 C   0  0
    3.8083  -11.4375    0.0000 S   0  0
    3.1391  -11.9284    0.0000 C   0  0
    3.3958  -12.7167    0.0000 C   0  0
    5.9083  -12.7583    0.0000 O   0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  3  9  2  0
M  END
> <Source_Id>
C11072

> <Synonyms>
THTA
 2-Tetrahydrothiopheneacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
THTA

> <Canonical_Smiles>
OC(=O)CC1CCCS1

> <MMDid>
8060

> <Molecular_Formula>
C6H10O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.040151

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   16.3083  -10.6042    0.0000 C   0  0
   16.3177  -12.2621    0.0000 C   0  0
   15.6010  -11.8538    0.0000 C   0  0
   15.5963  -11.0248    0.0000 C   0  0
   16.3041   -9.7750    0.0000 O   0  0
   15.5916   -9.3625    0.0000 C   0  0
   14.8750   -9.7750    0.0000 N   0  0
   14.1583   -9.3625    0.0000 S   0  0
   13.4416   -9.7750    0.0000 N   0  0
   12.7250   -9.3625    0.0000 C   0  0
   12.0083   -9.7750    0.0000 C   0  0
   11.2916   -9.3625    0.0000 C   0  0
   10.5791   -9.7750    0.0000 O   0  0
   15.5916   -8.5333    0.0000 O   0  0
   14.8750  -10.6042    0.0000 C   0  0
   13.4416  -10.6042    0.0000 C   0  0
   14.1603  -11.0208    0.0000 C   0  0
   12.7230  -11.0208    0.0000 C   0  0
   11.2916   -8.5333    0.0000 O   0  0
   17.0338  -11.8457    0.0000 C   0  0
   17.0253  -11.0194    0.0000 C   0  0
   17.8088  -10.7530    0.0000 O   0  0
   18.3029  -11.4173    0.0000 C   0  0
   17.8225  -12.0916    0.0000 C   0  0
   19.1321  -11.4088    0.0000 C   0  0
   18.5208  -12.2167    0.0000 C   0  0
    9.8642   -9.3634    0.0000 C   0  0
    9.1502   -9.7767    0.0000 C   0  0
  6  7  1  0
  7 15  1  0
  2  3  2  0
  9 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 16 18  1  0
  8  9  1  0
 12 19  2  0
  4  1  2  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
  1 21  1  0
 11 12  1  0
  5  6  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 12 13  1  0
 23 25  1  0
 20  2  1  0
 23 26  1  0
 13 27  1  0
  6 14  2  0
 27 28  1  0
M  END
> <Source_Id>
C11073

> <Synonyms>
Benfuracarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benfuracarb

> <Canonical_Smiles>
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C

> <MMDid>
8061

> <Molecular_Formula>
C20H30N2O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.187544

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    4.8417  -12.4083    0.0000 C   0  0
    5.5583  -11.9958    0.0000 C   0  0
    6.2708  -12.4083    0.0000 O   0  0
    4.5833  -13.1959    0.0000 C   0  0
    4.1708  -11.9208    0.0000 S   0  0
    3.4974  -12.4076    0.0000 C   0  0
    3.7541  -13.1959    0.0000 C   0  0
    5.5542  -11.1667    0.0000 O   0  0
  2  3  1  0
  1  2  1  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  2  8  2  0
M  END
> <Source_Id>
C11074

> <Synonyms>
THTC
 2-n-Tetrahydrothiophenecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
THTC

> <Canonical_Smiles>
OC(=O)C1CCCS1

> <MMDid>
8062

> <Molecular_Formula>
C5H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.024501

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
    8.7209   -8.4583    0.0000 C   0  0
    8.7209   -7.6292    0.0000 C   0  0
    9.4412   -7.2125    0.0000 C   0  0
   10.1574   -7.6292    0.0000 C   0  0
   10.1574   -8.4583    0.0000 C   0  0
    9.4412   -8.8708    0.0000 C   0  0
   10.8709   -8.8708    0.0000 N   0  0
   11.5875   -8.4583    0.0000 C   0  0
   12.3042   -8.8708    0.0000 O   0  0
   13.0209   -8.4583    0.0000 C   0  0  2  0  0  0
   13.7334   -8.8708    0.0000 C   0  0
   14.4500   -8.4583    0.0000 N   0  0
   15.1667   -8.8708    0.0000 C   0  0
   15.8834   -8.4583    0.0000 C   0  0
   11.5875   -7.6292    0.0000 O   0  0
   13.7334   -9.7000    0.0000 O   0  0
   13.0209   -7.6292    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
  8 15  2  0
  1  2  2  0
 11 16  2  0
  7  8  1  0
 10 17  1  1
M  END
> <Source_Id>
C11075

> <Synonyms>
Carbetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbetamide

> <Canonical_Smiles>
CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1

> <MMDid>
8063

> <Molecular_Formula>
C12H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.116093

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
    0.9291  -12.8209    0.0000 C   0  0
    1.1859  -12.0326    0.0000 C   0  0
    0.5125  -11.5417    0.0000 S   0  0
   -0.1567  -12.0326    0.0000 C   0  0
    0.1000  -12.8209    0.0000 C   0  0
    1.9000  -11.6125    0.0000 C   0  0
    2.6167  -12.0292    0.0000 C   0  0
    3.3333  -11.6125    0.0000 C   0  0
    4.0500  -12.0292    0.0000 C   0  0
    4.7667  -11.6125    0.0000 C   0  0
    5.4833  -12.0292    0.0000 C   0  0
    6.1958  -11.6125    0.0000 C   0  0
    6.9125  -12.0292    0.0000 C   0  0
    7.6292  -11.6125    0.0000 C   0  0
    8.3458  -12.0292    0.0000 C   0  0
    9.0625  -11.6125    0.0000 C   0  0
    9.7792  -12.0292    0.0000 C   0  0
  3  4  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
 11 12  1  0
  2  6  1  0
 12 13  1  0
  1  2  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
M  END
> <Source_Id>
C11076

> <Synonyms>
2-N-Dodecyltetrahydrothiophene
 DTHT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-N-Dodecyltetrahydrothiophene

> <Canonical_Smiles>
CCCCCCCCCCCCC1CCCS1

> <MMDid>
8064

> <Molecular_Formula>
C16H32S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.222471

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   14.8792  -15.1208    0.0000 C   0  0
   14.8792  -14.2917    0.0000 C   0  0
   15.5995  -13.8792    0.0000 C   0  0
   16.3157  -14.2917    0.0000 C   0  0
   16.3157  -15.1208    0.0000 C   0  0
   15.5995  -15.5375    0.0000 C   0  0
   14.1625  -13.8792    0.0000 O   0  0
   13.4500  -14.2917    0.0000 C   0  0
   12.7333  -13.8792    0.0000 C   0  0
   15.6006  -13.0500    0.0000 O   0  0
   17.0292  -15.5375    0.0000 N   0  0
   17.7458  -15.1250    0.0000 C   0  0
   18.4625  -15.5417    0.0000 O   0  0
   19.1750  -15.1292    0.0000 C   0  0
   19.8917  -15.5458    0.0000 C   0  0
   19.1768  -14.3000    0.0000 C   0  0
   17.7476  -14.2958    0.0000 O   0  0
   16.3156  -12.6384    0.0000 C   0  0
   16.3167  -11.8134    0.0000 C   0  0
  3 10  1  0
  4  5  1  0
  5 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  2  7  1  0
 14 15  1  0
  1  2  2  0
 14 16  1  0
  7  8  1  0
 12 17  2  0
  2  3  1  0
  8  9  1  0
 10 18  1  0
  3  4  2  0
 18 19  1  0
M  END
> <Source_Id>
C11077

> <Synonyms>
Diethofencarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethofencarb

> <Canonical_Smiles>
CCOc1ccc(NC(=O)OC(C)C)cc1OCC

> <MMDid>
8065

> <Molecular_Formula>
C14H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.147059

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    2.6625  -12.9375    0.0000 C   0  0
    2.6583  -12.1083    0.0000 C   0  0
    3.3749  -11.6881    0.0000 C   0  0
    4.0956  -12.1011    0.0000 C   0  0
    4.0998  -12.9303    0.0000 C   0  0
    3.3832  -13.3464    0.0000 C   0  0
   -0.2000  -12.9333    0.0000 C   0  0
   -0.2000  -12.1042    0.0000 C   0  0
    0.5162  -11.6875    0.0000 C   0  0
    1.2324  -12.1042    0.0000 C   0  0
    1.2324  -12.9333    0.0000 C   0  0
    0.5162  -13.3458    0.0000 C   0  0
    1.9458  -13.3458    0.0000 O   0  0
    4.8083  -11.6875    0.0000 O   0  0
    5.5250  -12.1000    0.0000 C   0  0
    6.2375  -11.6833    0.0000 C   0  0
    6.9542  -12.0958    0.0000 N   0  0
    7.6708  -11.6792    0.0000 C   0  0
    8.3875  -12.0917    0.0000 O   0  0
    9.1042  -11.6750    0.0000 C   0  0
    9.8208  -12.0875    0.0000 C   0  0
    7.6690  -10.8500    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 13  1  1  0
  4 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 18 22  2  0
M  END
> <Source_Id>
C11078

> <Synonyms>
Fenoxycarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenoxycarb

> <Canonical_Smiles>
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1

> <MMDid>
8066

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   18.1000  -15.9417    0.0000 C   0  0
   18.1000  -15.1125    0.0000 N   0  0
   17.3796  -14.6959    0.0000 C   0  0
   16.6635  -15.1125    0.0000 N   0  0
   16.6635  -15.9417    0.0000 C   0  0
   17.3796  -16.3542    0.0000 C   0  0
   17.3786  -17.1834    0.0000 C   0  0
   18.8184  -16.3546    0.0000 C   0  0
   17.3786  -13.8667    0.0000 N   0  0
   18.0967  -13.4533    0.0000 C   0  0
   16.6594  -13.4551    0.0000 C   0  0
   15.9542  -16.3500    0.0000 O   0  0
   15.2375  -15.9375    0.0000 C   0  0
   14.5208  -16.3459    0.0000 N   0  0
   13.8042  -15.9334    0.0000 C   0  0
   15.2393  -15.1084    0.0000 O   0  0
   14.5190  -17.1750    0.0000 C   0  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  1  0
  5  6  2  0
  5 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 13 16  2  0
  1  8  1  0
 14 17  1  0
M  END
> <Source_Id>
C11079

> <Synonyms>
Pirimicarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pirimicarb

> <Canonical_Smiles>
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C

> <MMDid>
8067

> <Molecular_Formula>
C11H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.142976

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    6.0874  -11.0004    0.0000 N   0  0
    6.5296  -10.3059    0.0000 C   0  0
    6.1519   -9.5726    0.0000 S   0  0
    7.3580  -10.3427    0.0000 O   0  0
    6.2168   -8.1348    0.0000 S   0  0
    6.6592   -7.4361    0.0000 C   0  0
    6.2813   -6.7070    0.0000 N   0  0
    7.4876   -7.4729    0.0000 O   0  0
    5.3278   -9.5331    0.0000 C   0  0
    4.9501   -8.7998    0.0000 C   0  0
    5.3925   -8.1011    0.0000 C   0  0
    4.1217   -8.7630    0.0000 N   0  0
    3.6736   -9.4624    0.0000 C   0  0
    3.7374   -8.0265    0.0000 C   0  0
  6  8  2  0
  2  4  2  0
  2  3  1  0
  1  2  1  0
  5  6  1  0
  6  7  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 11  5  1  0
  9  3  1  0
M  END
> <Source_Id>
C11080

> <Synonyms>
Cartap

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cartap

> <Canonical_Smiles>
CN(C)C(CSC(=O)N)CSC(=O)N

> <MMDid>
8068

> <Molecular_Formula>
C7H15N3O2S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.060569

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    4.9625   -9.8625    0.0000 C   0  0
    5.6791  -10.2750    0.0000 C   0  0
    6.3958   -9.8625    0.0000 C   0  0
    7.1125  -10.2750    0.0000 N   0  0
    7.8250   -9.8625    0.0000 C   0  0
    8.5416  -10.2750    0.0000 S   0  0
    9.2583   -9.8625    0.0000 C   0  0
    9.9750  -10.2750    0.0000 C   0  0
    7.8250   -9.0334    0.0000 O   0  0
    7.1125  -11.1042    0.0000 C   0  0
    6.3981  -11.5167    0.0000 C   0  0
    6.3981  -12.3417    0.0000 C   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  5  9  2  0
  4  5  1  0
  4 10  1  0
  2  3  1  0
  5  6  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
M  END
> <Source_Id>
C11081

> <Synonyms>
EPTC
 S-Ethyl dipropylthiocarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
EPTC

> <Canonical_Smiles>
CCCN(CCC)C(=O)SCC

> <MMDid>
8069

> <Molecular_Formula>
C9H19NOS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.118735

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    1.2875  -12.8209    0.0000 C   0  0
    1.5484  -12.0326    0.0000 C   0  0
    0.8750  -11.5417    0.0000 S   0  0
    0.2016  -12.0326    0.0000 C   0  0
    0.4583  -12.8209    0.0000 C   0  0
    2.2625  -11.6125    0.0000 C   0  0
    2.9750  -12.0292    0.0000 C   0  0
    3.6917  -11.6125    0.0000 C   0  0
    4.4083  -12.0292    0.0000 C   0  0
    5.1250  -11.6125    0.0000 C   0  0
    5.8417  -12.0292    0.0000 C   0  0
    6.5583  -11.6125    0.0000 C   0  0
    7.2750  -12.0292    0.0000 C   0  0
    7.9917  -11.6125    0.0000 C   0  0
    8.7042  -12.0292    0.0000 C   0  0
    9.4208  -11.6125    0.0000 C   0  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
 11 12  1  0
  2  6  1  0
 12 13  1  0
  1  2  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
M  END
> <Source_Id>
C11082

> <Synonyms>
2-N-Undecyltetrahydrothiophene
 UTHT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-N-Undecyltetrahydrothiophene

> <Canonical_Smiles>
CCCCCCCCCCCC1CCCS1

> <MMDid>
8070

> <Molecular_Formula>
C15H30S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.206821

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.2500  -13.7666    0.0000 C   0  0
   20.2500  -14.5958    0.0000 C   0  0
   19.5296  -15.0125    0.0000 C   0  0
   18.8135  -14.5958    0.0000 C   0  0
   18.8135  -13.7666    0.0000 C   0  0
   19.5296  -13.3541    0.0000 C   0  0
   18.1000  -13.3583    0.0000 O   0  0
   17.3875  -13.7708    0.0000 C   0  0
   16.6708  -13.3625    0.0000 C   0  0
   15.9542  -13.7750    0.0000 C   0  0
   15.2375  -13.3666    0.0000 C   0  0
   14.5208  -13.7791    0.0000 S   0  0
   13.8042  -13.3708    0.0000 C   0  0
   13.0875  -13.7833    0.0000 N   0  0
   12.3750  -13.3750    0.0000 C   0  0
   13.8024  -12.5416    0.0000 O   0  0
   13.0893  -14.6125    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  1  2  2  0
 13 16  2  0
  7  8  1  0
 14 17  1  0
M  END
> <Source_Id>
C11084

> <Synonyms>
Fenothiocarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenothiocarb

> <Canonical_Smiles>
CN(C)C(=O)SCCCCOc1ccccc1

> <MMDid>
8071

> <Molecular_Formula>
C13H19NO2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.11365

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   20.2500  -15.3291    0.0000 C   0  0
   20.2500  -16.1583    0.0000 C   0  0
   19.5296  -16.5750    0.0000 C   0  0
   18.8135  -16.1583    0.0000 C   0  0
   18.8135  -15.3291    0.0000 C   0  0
   19.5296  -14.9166    0.0000 C   0  0
   18.1000  -14.9208    0.0000 O   0  0
   17.3875  -15.3333    0.0000 C   0  0
   16.6708  -14.9250    0.0000 C   0  0
   15.9542  -15.3375    0.0000 C   0  0
   15.2375  -14.9291    0.0000 C   0  0
   14.5208  -15.3416    0.0000 S   0  0
   13.8042  -14.9333    0.0000 C   0  0
   13.0875  -15.3458    0.0000 N   0  0
   12.3750  -14.9375    0.0000 C   0  0
   13.8024  -14.1041    0.0000 O   0  0
   13.0893  -16.1750    0.0000 C   0  0
   14.5250  -16.1708    0.0000 O   0  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  1  2  2  0
 13 16  2  0
  7  8  1  0
 14 17  1  0
  2  3  1  0
 12 18  2  0
M  END
> <Source_Id>
C11085

> <Synonyms>
Fenothiocarb sulfoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenothiocarb sulfoxide

> <Canonical_Smiles>
CN(C)C(=O)S(=O)CCCCOc1ccccc1

> <MMDid>
8072

> <Molecular_Formula>
C13H19NO3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.108565

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    2.7317  -12.0610    0.0000 C   0  0
    3.4804  -11.7104    0.0000 C   0  0
    4.2260  -12.0807    0.0000 N   0  0
    2.5389  -12.8692    0.0000 C   0  0
    4.4043  -12.8891    0.0000 C   0  0
    3.0519  -13.5245    0.0000 C   0  0
    3.8821  -13.5304    0.0000 C   0  0
    4.9417  -11.6625    0.0000 C   0  0
    5.6583  -12.0750    0.0000 S   0  0
    6.3750  -11.6583    0.0000 C   0  0
    7.0875  -12.0708    0.0000 C   0  0
    4.9389  -10.8333    0.0000 O   0  0
  1  2  1  0
  5  7  1  0
  6  7  1  0
  1  4  1  0
  3  8  1  0
  8  9  1  0
  3  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
  8 12  2  0
M  END
> <Source_Id>
C11086

> <Synonyms>
Molinate
 Ordram

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Molinate

> <Canonical_Smiles>
CCSC(=O)N1CCCCCC1

> <MMDid>
8073

> <Molecular_Formula>
C9H17NOS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.103085

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   10.5796   -7.5979    0.0000 C   0  0
   10.5826   -8.4270    0.0000 C   0  0
    9.8637   -8.8463    0.0000 C   0  0
    9.1460   -8.4323    0.0000 C   0  0
    9.1430   -7.6032    0.0000 C   0  0
    9.8577   -7.1880    0.0000 C   0  0
    8.4281   -7.1933    0.0000 C   0  0
    7.7129   -7.6042    0.0000 S   0  0
    6.9947   -7.1943    0.0000 C   0  0
    6.2837   -7.6052    0.0000 N   0  0
    5.5656   -7.1953    0.0000 C   0  0
    4.8504   -7.6063    0.0000 C   0  0
    6.9934   -6.3651    0.0000 O   0  0
    9.8536   -6.3589    0.0000 Cl  0  0
    6.2849   -8.4344    0.0000 C   0  0
    5.5669   -8.8521    0.0000 C   0  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
  9 13  2  0
  6 14  1  0
  5  7  1  0
 10 15  1  0
  1  2  2  0
 15 16  1  0
M  END
> <Source_Id>
C11087

> <Synonyms>
Orbencarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orbencarb

> <Canonical_Smiles>
CCN(CC)C(=O)SCc1ccccc1Cl

> <MMDid>
8074

> <Molecular_Formula>
C12H16ClNOS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.06411271

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    4.0417  -11.8917    0.0000 Br  0  0
    4.7583  -12.3042    0.0000 C   0  0
    5.4708  -11.8917    0.0000 C   0  0
    6.1875  -12.3042    0.0000 Br  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
M  END
> <Source_Id>
C11088
12-DIBROMOETHANE
C11088

> <Synonyms>
1,2-Dibromoethane
 Ethylene dibromide
1,2-dibromoethane
1,2-Dibromoethane

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,2-Dibromoethane

> <Canonical_Smiles>
BrCCBr

> <MMDid>
8075

> <Molecular_Formula>
C2H4Br2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.8679752

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    4.7000  -12.1000    0.0000 C   0  0
    5.5250  -12.1000    0.0000 C   0  0
    6.3500  -12.1000    0.0000 Cl  0  0
    3.8750  -12.1000    0.0000 Cl  0  0
  2  3  1  0
  1  2  3  0
  1  4  1  0
M  END
> <Source_Id>
C11089

> <Synonyms>
Dichloroacetylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dichloroacetylene

> <Canonical_Smiles>
ClC#CCl

> <MMDid>
8076

> <Molecular_Formula>
C2Cl2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.93770542

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   11.1462   -8.4229    0.0000 C   0  0
   11.5296   -7.8438    0.0000 C   0  0
   10.4295   -8.8021    0.0000 C   0  0
   12.3736   -8.5230    0.0000 C   0  0
   10.7863   -7.8315    0.0000 Cl  0  0
   11.5296   -9.0673    0.0000 C   0  0
   11.2672   -7.2044    0.0000 Cl  0  0
   12.1109   -7.4669    0.0000 Cl  0  0
   10.8088   -9.5925    0.0000 C   0  0
   12.3924   -9.3047    0.0000 C   0  0
   12.9811   -8.0311    0.0000 C   0  0
   12.9803   -9.7926    0.0000 C   0  0
   13.7472   -8.2028    0.0000 O   0  0
   13.7478   -9.6234    0.0000 O   0  0
   14.0838   -8.9118    0.0000 S   0  0
   14.8714   -8.9110    0.0000 O   0  0
    9.6992   -8.5677    0.0000 Cl  0  0
   10.6022  -10.4417    0.0000 Cl  0  0
   11.4191   -9.8541    0.0000 Cl  0  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
 15 16  2  0
  4 11  1  0
 10 12  1  0
 11 13  1  0
  2  7  1  0
  3 17  1  0
  2  8  1  0
  9 18  1  0
  3  9  2  0
  6 19  1  0
M  END
> <Source_Id>
C11090

> <Synonyms>
Endosulfan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Endosulfan

> <Canonical_Smiles>
ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl

> <MMDid>
8077

> <Molecular_Formula>
C9H6Cl6O3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.81688226

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    3.3250  -11.8917    0.0000 Cl  0  0
    4.0417  -12.3042    0.0000 C   0  0
    4.7583  -11.8958    0.0000 C   0  0
    5.4708  -12.3083    0.0000 C   0  0
    6.1875  -11.9000    0.0000 C   0  0
    6.9042  -12.3125    0.0000 Cl  0  0
    4.0399  -13.1333    0.0000 Cl  0  0
    4.7601  -11.0667    0.0000 Cl  0  0
    5.4690  -13.1375    0.0000 Cl  0  0
    6.1893  -11.0708    0.0000 Cl  0  0
  2  3  2  0
  5  6  1  0
  1  2  1  0
  2  7  1  0
  3  4  1  0
  3  8  1  0
  4  9  1  0
  4  5  2  0
  5 10  1  0
M  END
> <Source_Id>
C11091

> <Synonyms>
Hexachloro-1,3-butadiene
 HCBD
 Hexachlorobutadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexachloro-1,3-butadiene

> <Canonical_Smiles>
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl

> <MMDid>
8078

> <Molecular_Formula>
C4Cl6

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.81311626

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    6.2541  -12.5603    0.0000 C   0  0
    5.5625  -12.9667    0.0000 C   0  0
    5.5635  -13.7708    0.0000 C   0  0
    6.2619  -14.1741    0.0000 C   0  0
    6.9591  -13.7690    0.0000 C   0  0
    6.9581  -12.9649    0.0000 C   0  0
    4.1703  -12.9648    0.0000 C   0  0
    3.4778  -12.5628    0.0000 C   0  0
    2.7789  -12.9608    0.0000 C   0  0
    2.7765  -13.7649    0.0000 C   0  0
    3.4731  -14.1711    0.0000 C   0  0
    4.1679  -13.7690    0.0000 C   0  0
    4.1708  -10.5583    0.0000 C   0  0
    4.1708  -11.3625    0.0000 C   0  0
    4.8704  -11.7625    0.0000 C   0  0
    5.5657  -11.3625    0.0000 C   0  0
    5.5657  -10.5583    0.0000 C   0  0
    4.8704  -10.1542    0.0000 C   0  0
    4.8667  -12.5667    0.0000 Sn  0  0
    6.1377  -11.8378    0.0000 N   0  0
    6.9131  -12.0447    0.0000 N   0  0
    7.3461  -11.3732    0.0000 C   0  0
    6.8418  -10.7537    0.0000 N   0  0
    6.0978  -11.0402    0.0000 C   0  0
 12  7  1  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  5  6  1  0
 15 19  1  0
 19  7  1  0
 19  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 19 20  1  0
M  END
> <Source_Id>
C11092

> <Synonyms>
Azocyclotin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azocyclotin

> <Canonical_Smiles>
C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)n4cncn4

> <MMDid>
8079

> <Molecular_Formula>
C20H35N3Sn

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.1852936

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   17.7125  -14.1520    0.0000 C   0  0
   17.0166  -14.5667    0.0000 C   0  0
   17.0177  -15.3792    0.0000 C   0  0
   17.7202  -15.7866    0.0000 C   0  0
   18.4259  -15.3774    0.0000 C   0  0
   18.4248  -14.5649    0.0000 C   0  0
   15.6078  -14.5649    0.0000 C   0  0
   14.9070  -14.1545    0.0000 C   0  0
   14.1997  -14.5608    0.0000 C   0  0
   14.1973  -15.3733    0.0000 C   0  0
   14.9023  -15.7837    0.0000 C   0  0
   15.6054  -15.3773    0.0000 C   0  0
   15.6083  -12.1334    0.0000 C   0  0
   15.6083  -12.9458    0.0000 C   0  0
   16.3162  -13.3542    0.0000 C   0  0
   17.0198  -12.9458    0.0000 C   0  0
   17.0198  -12.1334    0.0000 C   0  0
   16.3162  -11.7250    0.0000 C   0  0
   16.3125  -14.1625    0.0000 Sn  0  0
   17.2083  -13.5875    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  5  6  1  0
 15 19  1  0
 19  7  1  0
 19  2  1  0
  7  8  1  0
 19 20  1  0
M  END
> <Source_Id>
C11093

> <Synonyms>
Cyhexatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyhexatin

> <Canonical_Smiles>
O[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3

> <MMDid>
8080

> <Molecular_Formula>
C18H34OSn

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.1631616

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
    2.7204  -12.9034    0.0000 N   0  0
    2.9772  -12.1151    0.0000 N   0  0
    2.3079  -11.6242    0.0000 C   0  0
    1.6346  -12.1151    0.0000 N   0  0
    1.8913  -12.9034    0.0000 C   0  0
    3.6958  -10.8708    0.0000 C   0  0
    3.6958  -11.7000    0.0000 C   0  0
    4.4162  -12.1167    0.0000 C   0  0
    5.1324  -11.7000    0.0000 C   0  0
    5.1324  -10.8708    0.0000 C   0  0
    4.4162  -10.4583    0.0000 C   0  0
    5.8458  -12.1167    0.0000 C   0  0
    6.5625  -11.7000    0.0000 C   0  0
    7.2792  -12.1167    0.0000 C   0  0
    7.9958  -11.7000    0.0000 O   0  0
    8.7083  -12.1167    0.0000 C   0  0
    9.4250  -11.7000    0.0000 C   0  0
    2.9750  -10.4583    0.0000 F   0  0
    5.8458  -10.4542    0.0000 Cl  0  0
    6.5583  -10.8708    0.0000 Cl  0  0
    7.2750  -12.9458    0.0000 O   0  0
    0.9167  -11.6958    0.0000 C   0  0
    0.2000  -12.1125    0.0000 F   0  0
    1.4708  -13.6167    0.0000 C   0  0
    2.3000  -10.7917    0.0000 O   0  0
    0.9125  -10.8667    0.0000 F   0  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 15 16  1  0
  5  1  2  0
 16 17  1  0
  6  7  2  0
  6 18  1  0
  7  8  1  0
 10 19  1  0
  8  9  2  0
 13 20  1  0
  9 10  1  0
 14 21  2  0
  7  2  1  0
 10 11  2  0
  4 22  1  0
 11  6  1  0
 22 23  1  0
  5 24  1  0
  9 12  1  0
  3 25  2  0
  1  2  1  0
 22 26  1  0
M  END
> <Source_Id>
C11094

> <Synonyms>
Carfentrazone-ethyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carfentrazone-ethyl

> <Canonical_Smiles>
CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl

> <MMDid>
8081

> <Molecular_Formula>
C15H14Cl2F3N3O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.03643202

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   14.7625  -16.1667    0.0000 C   0  0
   14.5057  -15.3784    0.0000 C   0  0
   15.1792  -14.8875    0.0000 C   0  0
   15.8526  -15.3784    0.0000 N   0  0
   15.5917  -16.1667    0.0000 O   0  0
   18.7083  -15.3709    0.0000 C   0  0
   18.7083  -16.2000    0.0000 C   0  0
   17.9880  -16.6167    0.0000 C   0  0
   17.2718  -16.2000    0.0000 C   0  0
   17.2718  -15.3709    0.0000 C   0  0
   17.9880  -14.9584    0.0000 C   0  0
   16.5625  -14.9625    0.0000 C   0  0
   17.9958  -14.1292    0.0000 Cl  0  0
   15.1875  -14.0584    0.0000 O   0  0
   14.1000  -14.6542    0.0000 C   0  0
   13.9208  -15.9625    0.0000 C   0  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12  4  1  0
  1  2  1  0
 11 13  1  0
  2  3  1  0
  3 14  2  0
  3  4  1  0
  2 15  1  0
  4  5  1  0
  2 16  1  0
M  END
> <Source_Id>
C11095

> <Synonyms>
Clomazone
 FMC57020

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clomazone

> <Canonical_Smiles>
CC1(C)CON(Cc2ccccc2Cl)C1=O

> <MMDid>
8082

> <Molecular_Formula>
C12H14ClNO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.07130671

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   25.8759  -19.9641    0.0000 C   0  0
   26.3099  -18.6317    0.0000 C   0  0
   25.1646  -17.8019    0.0000 N   0  0
   24.0335  -18.6317    0.0000 C   0  0
   24.4743  -19.9641    0.0000 N   0  0
   26.3270  -14.3299    0.0000 C   0  0
   26.3200  -15.7244    0.0000 C   0  0
   27.5382  -16.4277    0.0000 C   0  0
   28.7564  -15.7435    0.0000 C   0  0
   28.7564  -14.3350    0.0000 C   0  0
   27.5453  -13.6246    0.0000 C   0  0
   20.2773  -12.2382    0.0000 C   0  0
   20.2773  -13.6327    0.0000 C   0  0
   21.4948  -14.3299    0.0000 C   0  0
   22.7054  -13.6327    0.0000 C   0  0
   22.7054  -12.2382    0.0000 C   0  0
   21.4948  -11.5479    0.0000 C   0  0
   23.9043  -14.3299    0.0000 C   0  0
   25.1226  -13.6256    0.0000 O   0  0
   25.1086  -16.4075    0.0000 C   0  0
   23.8832  -15.7173    0.0000 C   0  0
   21.4816  -10.1534    0.0000 Cl  0  0
 11  6  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6  7  2  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
 19  6  1  0
  8  9  2  0
  7 20  1  0
 20  3  1  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 17 22  1  0
M  END
> <Source_Id>
C11096
D07752

> <Synonyms>
Croconazole
Croconazole (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Croconazole

> <Canonical_Smiles>
Clc1cccc(COc2ccccc2C(=C)n3ccnc3)c1

> <MMDid>
8083

> <Molecular_Formula>
C18H15ClN2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.08729071

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    4.1538  -13.3242    0.0000 N   0  0
    4.4106  -12.5359    0.0000 N   0  0
    3.7371  -12.0492    0.0000 C   0  0
    3.0679  -12.5359    0.0000 N   0  0
    3.3246  -13.3242    0.0000 N   0  0
    5.1292  -11.2958    0.0000 C   0  0
    5.1292  -12.1250    0.0000 C   0  0
    5.8495  -12.5375    0.0000 C   0  0
    6.5657  -12.1250    0.0000 C   0  0
    6.5657  -11.2958    0.0000 C   0  0
    5.8495  -10.8792    0.0000 C   0  0
    7.2792  -12.5375    0.0000 N   0  0
    7.9958  -12.1250    0.0000 S   0  0
    8.7083  -12.5375    0.0000 C   0  0
    9.4250  -12.1250    0.0000 C   0  0
    4.4083  -10.8792    0.0000 F   0  0
    7.2792  -10.8750    0.0000 Cl  0  0
    3.7292  -11.2167    0.0000 O   0  0
    2.3500  -12.1208    0.0000 C   0  0
    1.6333  -12.5333    0.0000 C   0  0
    0.9167  -12.1208    0.0000 C   0  0
    0.2000  -12.5333    0.0000 F   0  0
    7.4042  -11.5333    0.0000 O   0  0
    8.7083  -11.7042    0.0000 O   0  0
  9 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
  6 16  1  0
  5  1  2  0
 10 17  1  0
  7  2  1  0
  6  7  2  0
  3 18  2  0
  7  8  1  0
  4 19  1  0
  8  9  2  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
 11  6  1  0
 13 23  2  0
 13 24  2  0
M  END
> <Source_Id>
C11097

> <Synonyms>
F5231

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
F5231

> <Canonical_Smiles>
CCS(=O)(=O)Nc1cc(N2N=NN(CCCF)C2=O)c(F)cc1Cl

> <MMDid>
8084

> <Molecular_Formula>
C12H14ClF2N5O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.04739511

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    7.1792  -13.5500    0.0000 C   0  0
    6.4542  -13.1333    0.0000 C   0  0
    5.7386  -13.5519    0.0000 C   0  0
    5.7397  -14.3788    0.0000 C   0  0
    6.4564  -14.7913    0.0000 C   0  0
    7.1803  -14.3769    0.0000 C   0  0
    9.2446  -12.8407    0.0000 N   0  0
    9.5014  -12.0483    0.0000 N   0  0
    8.8279  -11.5615    0.0000 C   0  0
    8.1587  -12.0483    0.0000 C   0  0
    8.4154  -12.8407    0.0000 C   0  0
    3.1625  -10.8208    0.0000 C   0  0
    3.1625  -11.6458    0.0000 C   0  0
    3.8745  -12.0583    0.0000 C   0  0
    4.5949  -11.6458    0.0000 C   0  0
    4.5949  -10.8208    0.0000 C   0  0
    3.8745  -10.4000    0.0000 C   0  0
    2.4500  -10.4000    0.0000 C   0  0
    1.7292  -10.8167    0.0000 O   0  0
    1.0125  -10.3958    0.0000 C   0  0
    0.2958  -10.8083    0.0000 C   0  0
    5.3000  -12.0542    0.0000 C   0  0
    6.0208  -11.6417    0.0000 O   0  0
    6.7333  -12.0500    0.0000 N   0  0
    7.4458  -11.6375    0.0000 C   0  0
    8.0000  -13.5500    0.0000 O   0  0
    0.4292   -9.8125    0.0000 C   0  0
    2.4458   -9.5750    0.0000 O   0  0
    8.8208  -10.7250    0.0000 C   0  0
    9.8292  -13.4167    0.0000 C   0  0
    1.5875   -9.8250    0.0000 C   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4  5  1  0
 12 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
 10 11  2  0
 15 22  1  0
 11  7  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
  6  1  1  0
 24 25  2  0
 25 10  1  0
 11 26  1  0
 26  1  1  0
  1  2  2  0
 20 27  1  0
  2  3  1  0
 18 28  2  0
  3  4  2  0
  9 29  1  0
 12 13  2  0
  7 30  1  0
 13 14  1  0
 20 31  1  0
M  END
> <Source_Id>
C11098

> <Synonyms>
Fenpyroximate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenpyroximate

> <Canonical_Smiles>
Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc3ccc(cc3)C(=O)OC(C)(C)C

> <MMDid>
8085

> <Molecular_Formula>
C24H27N3O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.200157

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.7724  -10.4203    0.0000 C   0  0
    6.0292  -11.2044    0.0000 C   0  0
    5.3599  -11.6911    0.0000 C   0  0
    4.6907  -11.2044    0.0000 N   0  0
    4.9474  -10.4203    0.0000 C   0  0
    2.5542  -11.6125    0.0000 C   0  0
    2.5542  -12.4375    0.0000 C   0  0
    3.2704  -12.8500    0.0000 C   0  0
    3.9824  -12.4375    0.0000 C   0  0
    3.9824  -11.6125    0.0000 C   0  0
    3.2704  -11.2000    0.0000 C   0  0
    6.7417  -11.6167    0.0000 C   0  0
    7.4542  -11.2042    0.0000 Cl  0  0
    4.3583   -9.8292    0.0000 O   0  0
    6.1792   -9.7000    0.0000 Cl  0  0
    3.2625  -13.6750    0.0000 C   0  0
    2.5458  -14.0833    0.0000 F   0  0
    3.9750  -14.0875    0.0000 F   0  0
    3.2583  -14.5000    0.0000 F   0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  4  1  0
  2 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  1  0
  5 14  2  0
  3  4  1  0
  1 15  1  0
  4  5  1  0
  8 16  1  0
  5  1  1  0
 16 17  1  0
  6  7  2  0
 16 18  1  0
  7  8  1  0
 16 19  1  0
M  END
> <Source_Id>
C11100

> <Synonyms>
Flurochloridone
 Raiser

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flurochloridone

> <Canonical_Smiles>
FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O

> <MMDid>
8086

> <Molecular_Formula>
C12H10Cl2F3NO

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.00915402

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.7291  -15.3042    0.0000 C   0  0
   16.9859  -14.5201    0.0000 C   0  0
   16.3166  -14.0333    0.0000 O   0  0
   15.6474  -14.5201    0.0000 C   0  0
   15.9041  -15.3042    0.0000 C   0  0
   14.9333  -14.1042    0.0000 C   0  0
   14.2208  -14.5167    0.0000 O   0  0
   17.6958  -14.1042    0.0000 C   0  0
   18.4083  -14.5167    0.0000 O   0  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  1  2  2  0
  6  7  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  8  9  2  0
M  END
> <Source_Id>
C11101

> <Synonyms>
5-Hydroxymethyl-2-furaldehyde
 HMF
 5-Hydroxymethylfurfural

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxymethyl-2-furaldehyde

> <Canonical_Smiles>
OCc1oc(C=O)cc1

> <MMDid>
8087

> <Molecular_Formula>
C6H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.031695

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    5.5503  -11.2941    0.0000 C   0  0
    5.7664  -12.0901    0.0000 N   0  0
    6.5892  -12.1332    0.0000 O   0  0
    6.8830  -11.3639    0.0000 C   0  0
    6.2421  -10.8437    0.0000 C   0  0
    2.6916  -11.2916    0.0000 C   0  0  2  0  0  0
    2.6916  -12.1208    0.0000 C   0  0  2  0  0  0
    3.4120  -12.5333    0.0000 C   0  0  1  0  0  0
    4.1282  -12.1208    0.0000 C   0  0  2  0  0  0
    4.1282  -11.2916    0.0000 C   0  0  2  0  0  0
    3.4120  -10.8750    0.0000 O   0  0
    4.8416  -10.8750    0.0000 O   0  0
    4.8416  -12.5333    0.0000 O   0  0
    3.4041  -13.3625    0.0000 O   0  0
    1.9708  -12.5291    0.0000 O   0  0
    1.9750  -10.8750    0.0000 C   0  0
    1.2583  -11.2875    0.0000 O   0  0
    7.5958  -10.9416    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 10 12  1  6
  1  2  2  0
  9 13  1  6
  2  3  1  0
  8 14  1  1
  3  4  1  0
  7 15  1  6
  4  5  2  0
  6 16  1  1
  5  1  1  0
 16 17  1  0
 12  1  1  0
  6  7  1  0
  4 18  1  0
M  END
> <Source_Id>
C11102

> <Synonyms>
Hymexazol  O-glucoside
 HOG

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymexazol  O-glucoside

> <Canonical_Smiles>
Cc1onc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

> <MMDid>
8088

> <Molecular_Formula>
C10H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.084854

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    4.3705  -11.7627    0.0000 C   0  0
    4.1553  -12.5548    0.0000 N   0  0
    4.8463  -13.0083    0.0000 O   0  0
    5.4900  -12.4898    0.0000 C   0  0
    5.1944  -11.7184    0.0000 C   0  0
    3.7750  -11.1708    0.0000 O   0  0
    6.2000  -12.9042    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  1  2  2  0
  4  7  1  0
M  END
> <Source_Id>
C11103

> <Synonyms>
Hymexazol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymexazol

> <Canonical_Smiles>
Cc1onc(O)c1

> <MMDid>
8089

> <Molecular_Formula>
C4H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.032029

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
    5.3142  -10.7748    0.0000 C   0  0
    5.0991  -11.5710    0.0000 N   0  0
    5.7901  -12.0246    0.0000 O   0  0
    6.4338  -11.5061    0.0000 C   0  0
    6.1382  -10.7346    0.0000 C   0  0
    2.9459  -11.9875    0.0000 C   0  0  2  0  0  0
    2.9459  -12.8166    0.0000 C   0  0  2  0  0  0
    3.6662  -13.2291    0.0000 C   0  0  1  0  0  0
    4.3824  -12.8166    0.0000 C   0  0  2  0  0  0
    4.3824  -11.9875    0.0000 C   0  0  2  0  0  0
    3.6662  -11.5708    0.0000 O   0  0
    5.0959  -13.2291    0.0000 O   0  0
    3.6584  -14.0583    0.0000 O   0  0
    2.2292  -13.2250    0.0000 O   0  0
    2.2334  -11.5708    0.0000 C   0  0
    1.5167  -11.9833    0.0000 O   0  0
    7.1500  -11.9208    0.0000 C   0  0
    4.7250  -10.1833    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 10  2  1  6
  9 12  1  6
  1  2  1  0
  8 13  1  1
  2  3  1  0
  7 14  1  6
  3  4  1  0
  6 15  1  1
  4  5  2  0
 15 16  1  0
  5  1  1  0
  4 17  1  0
  6  7  1  0
  1 18  2  0
M  END
> <Source_Id>
C11104

> <Synonyms>
Hymexazol N-glucoside
 HNG

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hymexazol N-glucoside

> <Canonical_Smiles>
CC1=CC(=O)N(O1)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
8090

> <Molecular_Formula>
C10H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.084854

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   16.4830  -13.2752    0.0000 C   0  0
   16.2678  -14.0715    0.0000 N   0  0
   16.9588  -14.5250    0.0000 O   0  0
   17.5984  -14.0065    0.0000 C   0  0
   17.3069  -13.2351    0.0000 C   0  0
   18.3125  -14.4209    0.0000 C   0  0
   15.7625  -12.8625    0.0000 O   0  0
   14.9416  -12.8833    0.0000 S   0  0
   14.1125  -12.8625    0.0000 O   0  0
   14.9375  -12.0542    0.0000 O   0  0
   14.9416  -13.7042    0.0000 O   0  0
  4  6  1  0
  1  2  2  0
  1  7  1  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  8 10  2  0
  5  1  1  0
  8 11  2  0
M  END
> <Source_Id>
C11105

> <Synonyms>
5-Methyl-3-isoxazolyl sulfate
 HS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyl-3-isoxazolyl sulfate

> <Canonical_Smiles>
Cc1onc(OS(=O)(=O)O)c1

> <MMDid>
8091

> <Molecular_Formula>
C4H5NO5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.988845

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   14.8792  -14.4375    0.0000 C   0  0
   15.5958  -14.8542    0.0000 C   0  0
   16.3125  -14.4417    0.0000 C   0  0
   17.0292  -14.8583    0.0000 C   0  0
   17.7458  -14.4458    0.0000 N   0  0
   15.5917  -15.6833    0.0000 O   0  0
   17.0250  -15.6875    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  4  7  2  0
M  END
> <Source_Id>
C11106

> <Synonyms>
Acetoacetamide
 AAA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetoacetamide

> <Canonical_Smiles>
CC(=O)CC(=O)N

> <MMDid>
8092

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    6.4878   -5.3316    0.0000 C   0  0
    6.6997   -6.1276    0.0000 N   0  0
    7.5225   -6.1707    0.0000 O   0  0
    7.8205   -5.4014    0.0000 C   0  0
    7.1795   -4.8812    0.0000 C   0  0
    3.6291   -5.3291    0.0000 C   0  0  2  0  0  0
    3.6291   -6.1583    0.0000 C   0  0  2  0  0  0
    4.3453   -6.5708    0.0000 C   0  0  1  0  0  0
    5.0615   -6.1583    0.0000 C   0  0  2  0  0  0
    5.0615   -5.3291    0.0000 C   0  0  2  0  0  0
    4.3453   -4.9125    0.0000 O   0  0
    5.7749   -4.9125    0.0000 O   0  0
    5.7749   -6.5708    0.0000 O   0  0
    4.3374   -7.4000    0.0000 O   0  0
    2.9083   -6.5666    0.0000 O   0  0
    2.9124   -4.9125    0.0000 C   0  0
    8.5333   -4.9791    0.0000 C   0  0
    2.9149   -4.0875    0.0000 O   0  0
    2.1968   -5.3229    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 10 12  1  6
  1  2  2  0
  9 13  1  6
  2  3  1  0
  8 14  1  1
  3  4  1  0
  7 15  1  6
  4  5  2  0
  6 16  1  1
 12  1  1  0
  5  1  1  0
  4 17  1  0
 16 18  2  0
  6  7  1  0
 16 19  1  0
M  END
> <Source_Id>
C11107

> <Synonyms>
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole

> <Canonical_Smiles>
Cc1onc(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c1

> <MMDid>
8093

> <Molecular_Formula>
C10H13NO8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.064119

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   14.8792  -13.6083    0.0000 C   0  0
   15.5958  -14.0208    0.0000 C   0  0
   16.3125  -13.6125    0.0000 C   0  0
   17.0292  -14.0250    0.0000 C   0  0
   17.7458  -13.6166    0.0000 N   0  0
   15.5917  -14.8500    0.0000 O   0  0
   17.0250  -14.8541    0.0000 O   0  0
   16.3083  -12.7833    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  2  6  1  0
  1  2  1  0
  4  7  2  0
  3  4  1  0
  3  8  1  0
M  END
> <Source_Id>
C11108

> <Synonyms>
(-)-erythro-(2R,3R)-dihydroxybutylamide
 DBA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-erythro-(2R,3R)-dihydroxybutylamide

> <Canonical_Smiles>
CC(O)C(O)C(=O)N

> <MMDid>
8094

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   14.8792  -14.7500    0.0000 C   0  0
   15.5958  -15.1667    0.0000 C   0  0
   16.3125  -14.7542    0.0000 C   0  0
   17.0292  -15.1708    0.0000 C   0  0
   17.7458  -14.7583    0.0000 N   0  0
   15.5917  -15.9958    0.0000 O   0  0
   17.0250  -16.0000    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  2  6  1  0
  1  2  1  0
  4  7  2  0
M  END
> <Source_Id>
C11109

> <Synonyms>
HBA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HBA

> <Canonical_Smiles>
CC(O)CC(=O)N

> <MMDid>
8095

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    6.3045  -11.0816    0.0000 N   0  0
    6.5164  -11.8776    0.0000 C   0  0
    7.3392  -11.9208    0.0000 N   0  0
    7.6331  -11.1514    0.0000 C   0  0
    6.9921  -10.6312    0.0000 C   0  0
    3.4417  -11.0750    0.0000 C   0  0
    3.4417  -11.9042    0.0000 C   0  0
    4.1620  -12.3167    0.0000 N   0  0
    4.8782  -11.9042    0.0000 C   0  0
    4.8782  -11.0750    0.0000 C   0  0
    4.1620  -10.6583    0.0000 C   0  0
    5.5917  -10.6625    0.0000 C   0  0
    2.7208  -12.3125    0.0000 Cl  0  0
    5.7958  -12.2833    0.0000 N   0  0
    5.7958  -13.1083    0.0000 N   0  3
    5.0750  -13.5208    0.0000 O   0  0
    6.5125  -13.5250    0.0000 O   0  5
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12  1  1  0
  1  2  1  0
  7 13  1  0
  2  3  1  0
  2 14  2  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 15 16  2  0
  5  1  1  0
 15 17  1  0
M  CHG  2  15   1  17  -1
M  END
> <Source_Id>
C11110

> <Synonyms>
Imidacloprid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imidacloprid

> <Canonical_Smiles>
[O-][N+](=O)\N=C\1/NCCN1Cc2ccc(Cl)nc2

> <MMDid>
8096

> <Molecular_Formula>
C9H10ClN5O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.05230271

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    3.4375  -13.8584    0.0000 S   0  0
    3.6943  -13.0701    0.0000 C   0  0
    3.0250  -12.5833    0.0000 S   0  0
    2.3516  -13.0701    0.0000 C   0  0
    2.6083  -13.8584    0.0000 C   0  0
    4.4083  -12.6542    0.0000 C   0  0
    5.1250  -13.0667    0.0000 C   0  0
    5.8417  -12.6542    0.0000 O   0  0
    6.5583  -13.0667    0.0000 C   0  0
    7.2750  -12.6542    0.0000 C   0  0
    4.4083  -11.8292    0.0000 C   0  0
    5.1250  -11.4125    0.0000 O   0  0
    5.1250  -10.5875    0.0000 C   0  0
    5.8417  -10.1750    0.0000 C   0  0
    5.1208  -13.8958    0.0000 O   0  0
    6.5542  -13.8958    0.0000 C   0  0
    3.6875  -11.4125    0.0000 O   0  0
    4.4042  -10.1750    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
  6 11  1  0
 11 12  1  0
  2  6  2  0
 12 13  1  0
  1  2  1  0
 13 14  1  0
  6  7  1  0
  7 15  2  0
  2  3  1  0
  9 16  1  0
  7  8  1  0
 11 17  2  0
  3  4  1  0
 13 18  1  0
M  END
> <Source_Id>
C11111

> <Synonyms>
Isoprothiolane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoprothiolane

> <Canonical_Smiles>
CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C

> <MMDid>
8097

> <Molecular_Formula>
C12H18O4S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.064652

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    3.4375  -13.6500    0.0000 S   0  0
    3.6943  -12.8617    0.0000 C   0  0
    3.0250  -12.3708    0.0000 S   0  0
    2.3516  -12.8617    0.0000 C   0  0
    2.6083  -13.6500    0.0000 C   0  0
    4.4083  -12.4417    0.0000 C   0  0
    5.1250  -12.8583    0.0000 C   0  0
    5.8417  -12.4417    0.0000 O   0  0
    6.5583  -12.8583    0.0000 C   0  0
    7.2750  -12.4417    0.0000 C   0  0
    4.4083  -11.6167    0.0000 C   0  0
    5.1250  -11.2042    0.0000 O   0  0
    5.1250  -10.3792    0.0000 C   0  0
    5.8417   -9.9625    0.0000 C   0  0
    5.1208  -13.6875    0.0000 O   0  0
    6.5542  -13.6875    0.0000 C   0  0
    3.6875  -11.2042    0.0000 O   0  0
    4.4042   -9.9625    0.0000 C   0  0
    4.0208  -14.2375    0.0000 O   0  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
  6 11  1  0
 11 12  1  0
  2  6  2  0
 12 13  1  0
  1  2  1  0
 13 14  1  0
  6  7  1  0
  7 15  2  0
  2  3  1  0
  9 16  1  0
  7  8  1  0
 11 17  2  0
  3  4  1  0
 13 18  1  0
  8  9  1  0
  1 19  2  0
M  END
> <Source_Id>
C11112

> <Synonyms>
Isoprothiolane sulfoxide
 Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoprothiolane sulfoxide

> <Canonical_Smiles>
CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C

> <MMDid>
8098

> <Molecular_Formula>
C12H18O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.059567

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   13.7558  -13.9175    0.0000 C   0  0
   13.4949  -13.1292    0.0000 C   0  0
   14.1683  -12.6425    0.0000 S   0  0
   14.8417  -13.1292    0.0000 C   0  0
   14.5850  -13.9175    0.0000 C   0  0
   16.9917  -14.3709    0.0000 C   0  0
   16.9917  -15.2001    0.0000 C   0  0
   16.2713  -15.6126    0.0000 C   0  0
   15.5552  -15.2001    0.0000 C   0  0
   15.5552  -14.3709    0.0000 C   0  0
   16.2713  -13.9542    0.0000 C   0  0
   16.2750  -13.1292    0.0000 N   0  0
   15.5584  -12.7167    0.0000 C   0  0
   16.9917  -12.7209    0.0000 C   0  0
   17.7042  -13.1334    0.0000 C   0  0
   18.4209  -12.7251    0.0000 N   0  0
   19.1375  -13.1376    0.0000 C   0  0
   18.4250  -11.8959    0.0000 C   0  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
  1  2  2  0
 12 13  1  0
 13  4  1  0
  2  3  1  0
 12 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  2  0
 15 16  1  0
  5  1  1  0
 16 17  1  0
  6  7  1  0
 16 18  1  0
M  END
> <Source_Id>
C11113

> <Synonyms>
Methaphenilene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methaphenilene

> <Canonical_Smiles>
CN(C)CCN(Cc1cccs1)c2ccccc2

> <MMDid>
8099

> <Molecular_Formula>
C15H20N2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.134719

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   13.7516  -14.3341    0.0000 C   0  0
   13.4907  -13.5458    0.0000 C   0  0
   14.1641  -13.0591    0.0000 S   0  0
   14.8375  -13.5458    0.0000 C   0  0
   14.5808  -14.3341    0.0000 C   0  0
   16.9875  -14.7875    0.0000 C   0  0
   16.9875  -15.6167    0.0000 C   0  0
   16.2671  -16.0292    0.0000 C   0  0
   15.5510  -15.6167    0.0000 C   0  0
   15.5510  -14.7875    0.0000 N   0  0
   16.2671  -14.3708    0.0000 C   0  0
   16.2708  -13.5458    0.0000 N   0  0
   15.5542  -13.1333    0.0000 C   0  0
   16.9875  -13.1375    0.0000 C   0  0
   17.7000  -13.5500    0.0000 C   0  0
   18.4167  -13.1417    0.0000 N   0  0
   19.1333  -13.5542    0.0000 C   0  0
   18.4208  -12.3125    0.0000 C   0  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
  1  2  2  0
 12 13  1  0
 13  4  1  0
  2  3  1  0
 12 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  2  0
 15 16  1  0
  5  1  1  0
 16 17  1  0
  6  7  1  0
 16 18  1  0
M  END
> <Source_Id>
C11114

> <Synonyms>
Methapyrilene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methapyrilene

> <Canonical_Smiles>
CN(C)CCN(Cc1cccs1)c2ccccn2

> <MMDid>
8100

> <Molecular_Formula>
C14H19N3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.129968

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   16.3583  -16.0334    0.0000 C   0  0
   16.6151  -15.2492    0.0000 C   0  0
   15.9458  -14.7625    0.0000 O   0  0
   15.2766  -15.2492    0.0000 C   0  0
   15.5333  -16.0334    0.0000 C   0  0
   14.5625  -14.8333    0.0000 C   0  0
   17.3250  -14.8333    0.0000 C   0  0
   18.0375  -15.2458    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  1  2  2  0
  2  7  1  0
  2  3  1  0
  7  8  2  0
M  END
> <Source_Id>
C11115

> <Synonyms>
5-Methyl-2-furaldehyde
 5-Methyl-2-furfural

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyl-2-furaldehyde

> <Canonical_Smiles>
Cc1oc(C=O)cc1

> <MMDid>
8101

> <Molecular_Formula>
C6H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03678

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    4.3636  -11.8022    0.0000 C   0  0
    5.0399  -11.3195    0.0000 N   0  0
    5.4383  -12.6057    0.0000 N   0  0
    4.6091  -12.5940    0.0000 C   0  0
    6.5022  -11.5760    0.0000 O   0  0
    5.6552  -11.8866    0.0000 C   0  0
    3.6222  -11.4212    0.0000 O   0  0
    4.1917  -13.3042    0.0000 O   0  0
    6.0250  -13.1875    0.0000 C   0  0
  6  5  2  0
  1  2  1  0
  2  6  1  0
  6  3  1  0
  1  7  2  0
  3  4  1  0
  4  8  2  0
  4  1  1  0
  3  9  1  0
M  END
> <Source_Id>
C11116

> <Synonyms>
Methylparabanic acid
 Imidazolidinetrione, methyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylparabanic acid

> <Canonical_Smiles>
CN1C(=O)NC(=O)C1=O

> <MMDid>
8102

> <Molecular_Formula>
C4H4N2O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.022193

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   -3.9667   -0.5875    0.0000 O   0  0
   -3.2500   -0.1750    0.0000 C   0  0
   -2.5333   -0.5833    0.0000 C   0  0
   -1.8167   -0.1708    0.0000 N   0  0
   -1.1000   -0.5792    0.0000 C   0  0
   -0.3833   -0.1667    0.0000 N   0  0
    0.3333   -0.5750    0.0000 C   0  0
   -3.2542    0.6542    0.0000 O   0  0
   -2.5375   -1.4125    0.0000 O   0  0
   -1.1042   -1.4083    0.0000 O   0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  2  8  2  0
  3  9  2  0
  4  5  1  0
  5 10  2  0
M  END
> <Source_Id>
C11117

> <Synonyms>
5-N-Methyloxaluric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-N-Methyloxaluric acid

> <Canonical_Smiles>
CNC(=O)NC(=O)C(=O)O

> <MMDid>
8103

> <Molecular_Formula>
C4H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.032758

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    5.1080  -12.9799    0.0000 C   0  0
    5.3597  -12.1941    0.0000 N   0  0
    4.0213  -12.2029    0.0000 C   0  0
    4.2831  -12.9854    0.0000 C   0  0
    4.6735  -10.8868    0.0000 O   0  0
    4.6377  -11.7829    0.0000 C   0  0
    6.1504  -11.9488    0.0000 C   0  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  1  2  1  0
  2  6  1  0
  6  3  1  0
  2  7  1  0
M  END
> <Source_Id>
C11118

> <Synonyms>
N-Methyl-2-pyrrolidinone
 1-Methyl-2-pyrrolidinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-2-pyrrolidinone

> <Canonical_Smiles>
CN1CCCC1=O

> <MMDid>
8104

> <Molecular_Formula>
C5H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.068414

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    3.8184  -11.6395    0.0000 C   0  0
    4.0527  -12.4307    0.0000 C   0  0
    4.8800  -12.4508    0.0000 N   0  0
    5.1540  -11.6700    0.0000 C   0  0
    4.4972  -11.1707    0.0000 S   0  0
    5.4625  -13.0333    0.0000 N   0  0
    6.2875  -13.0333    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  1  2  1  0
  6  7  2  0
M  END
> <Source_Id>
C11119

> <Synonyms>
N-Nitroso-1,3-thiazolidine
 N-Nitrosothiazolidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Nitroso-1,3-thiazolidine

> <Canonical_Smiles>
O=NN1CCSC1

> <MMDid>
8105

> <Molecular_Formula>
C3H6N2OS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.020084

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
    4.9917  -10.8500    0.0000 C   0  0
    5.4000  -10.1333    0.0000 C   0  0
    4.5683  -10.1418    0.0000 C   0  0
    4.6958  -14.1917    0.0000 C   0  0
    4.9526  -13.4076    0.0000 N   0  0
    4.2791  -12.9167    0.0000 C   0  0
    3.6058  -13.4076    0.0000 O   0  0
    3.8666  -14.1917    0.0000 C   0  0
    4.2750  -12.0917    0.0000 N   0  0
    4.9917  -11.6750    0.0000 C   0  0
    5.7129  -12.0871    0.0000 C   0  0
    6.1238  -12.8063    0.0000 C   0  0
    6.5399  -12.0845    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  2  1  0
  6  9  1  0
  1  3  1  0
  9 10  1  0
 10  1  1  0
  3  2  1  0
  4  5  1  0
 11 12  1  0
 11 13  1  0
 13 12  1  0
 10 11  1  0
M  END
> <Source_Id>
C11120

> <Synonyms>
Rilmenidine
 Oxaminozoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rilmenidine

> <Canonical_Smiles>
C1CN=C(NC(C2CC2)C3CC3)O1

> <MMDid>
8106

> <Molecular_Formula>
C10H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.126263

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    1.2057   -5.2216    0.0000 C   0  0
    1.5954   -4.5078    0.0000 C   0  0
    2.0368   -5.2905    0.0000 O   0  0
    0.3747   -5.2491    0.0000 C   0  0
    0.8885   -5.9905    0.0000 O   0  0
    1.1678   -3.7974    0.0000 C   0  0
    2.4230   -4.4905    0.0000 C   0  0
    2.2230   -6.1009    0.0000 C   0  0
   -0.2184   -5.8319    0.0000 N   0  0
    1.5126   -6.5285    0.0000 C   0  0
    1.5609   -3.0733    0.0000 C   0  0
    0.3367   -3.7940    0.0000 Cl  0  0
    2.8230   -3.7629    0.0000 C   0  0
   -1.0391   -5.7698    0.0000 C   0  0
   -0.0253   -6.6353    0.0000 N   0  0
    2.3919   -3.0526    0.0000 C   0  0
   -1.3529   -6.5319    0.0000 N   0  0
   -0.7253   -7.0664    0.0000 C   0  0
    2.8023   -2.3284    0.0000 Cl  0  0
    2.9333   -6.5083    0.0000 C   0  0
    3.6458   -6.0958    0.0000 C   0  0
    4.3583   -6.5042    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
  9 15  1  0
 11 16  2  0
 14 17  2  0
 15 18  2  0
 16 19  1  0
  8 10  1  0
 13 16  1  0
 17 18  1  0
  8 20  1  0
  1  2  1  0
 20 21  1  0
  1  3  1  0
 21 22  1  0
M  END
> <Source_Id>
C11121

> <Synonyms>
Propiconazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propiconazole

> <Canonical_Smiles>
CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl

> <MMDid>
8107

> <Molecular_Formula>
C15H17Cl2N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.06978242

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    5.7458  -12.3542    0.0000 C   0  0
    5.0767  -12.8395    0.0000 C   0  0
    5.3288  -13.6248    0.0000 N   0  0
    6.1537  -13.6263    0.0000 N   0  0
    6.4131  -12.8420    0.0000 C   0  0
    3.5958  -10.2875    0.0000 C   0  0
    3.5958  -11.1167    0.0000 C   0  0
    4.3162  -11.5292    0.0000 C   0  0
    5.0324  -11.1167    0.0000 C   0  0
    5.0324  -10.2875    0.0000 C   0  0
    4.3162   -9.8708    0.0000 C   0  0
    2.8750   -9.8708    0.0000 Cl  0  0
    5.7458   -9.8667    0.0000 Cl  0  0
    5.7500  -11.5250    0.0000 C   0  0
    6.4667  -11.1083    0.0000 O   0  0
    4.3542  -12.4208    0.0000 C   0  0
    6.7375  -14.2083    0.0000 C   0  0
    7.1250  -12.4208    0.0000 O   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  6 12  1  0
  1  2  1  0
 10 13  1  0
  2  3  2  0
  9 14  1  0
 14  1  1  0
  3  4  1  0
 14 15  2  0
  4  5  1  0
  2 16  1  0
  5  1  2  0
  4 17  1  0
  6  7  2  0
  5 18  1  0
M  END
> <Source_Id>
C11122

> <Synonyms>
DTP
 (2,4-Dichlorophenyl)(5-hydroxy-1,3-dimethyl-1H-pyrazol-4- yl)methanone
 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-hydroxypyrazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DTP

> <Canonical_Smiles>
Cc1nn(C)c(O)c1C(=O)c2ccc(Cl)cc2Cl

> <MMDid>
8108

> <Molecular_Formula>
C12H10Cl2N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.01193342

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    6.6917  -12.3583    0.0000 C   0  0
    7.4083  -12.7750    0.0000 C   0  0
    8.1260  -12.3600    0.0000 C   0  0
    8.1270  -11.5326    0.0000 C   0  0
    7.4103  -11.1201    0.0000 C   0  0
    6.6927  -11.5309    0.0000 C   0  0
    4.2883  -13.5636    0.0000 N   0  0
    4.5451  -12.7753    0.0000 C   0  0
    3.8758  -12.2844    0.0000 C   0  0
    3.2025  -12.7753    0.0000 C   0  0
    3.4592  -13.5636    0.0000 N   0  0
    1.7333  -10.2167    0.0000 C   0  0
    1.7333  -11.0458    0.0000 C   0  0
    2.4537  -11.4583    0.0000 C   0  0
    3.1699  -11.0458    0.0000 C   0  0
    3.1699  -10.2167    0.0000 C   0  0
    2.4537   -9.8000    0.0000 C   0  0
    1.0125   -9.8000    0.0000 Cl  0  0
    3.8833   -9.7958    0.0000 Cl  0  0
    3.8833  -11.4583    0.0000 C   0  0
    5.2583  -12.3583    0.0000 O   0  0
    5.9750  -12.7750    0.0000 S   0  0
    4.5958  -11.0417    0.0000 O   0  0
    2.4792  -12.3583    0.0000 C   0  0
    5.3833  -13.3583    0.0000 O   0  0
    6.5625  -13.3583    0.0000 O   0  0
    8.8417  -11.1125    0.0000 C   0  0
    4.7000  -14.2792    0.0000 C   0  0
  3  4  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4  5  2  0
 12 18  1  0
  7  8  1  0
 16 19  1  0
  8  9  2  0
 15 20  1  0
 20  9  1  0
  9 10  1  0
  8 21  1  0
 10 11  2  0
 21 22  1  0
 22  1  1  0
 11  7  1  0
 20 23  2  0
  5  6  1  0
 10 24  1  0
  6  1  2  0
 22 25  2  0
 22 26  2  0
  1  2  1  0
  4 27  1  0
  2  3  2  0
  7 28  1  0
M  END
> <Source_Id>
C11123

> <Synonyms>
Pyrazolate
 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrazolate

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C

> <MMDid>
8109

> <Molecular_Formula>
C19H16Cl2N2O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.02078442

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    4.4314  -12.2181    0.0000 C   0  0
    4.8769  -11.5202    0.0000 C   0  0
    5.6809  -11.7322    0.0000 O   0  0
    5.7292  -12.5641    0.0000 C   0  0
    4.9540  -12.8633    0.0000 O   0  0
    7.1576  -12.5716    0.0000 C   0  0
    7.1505  -13.4024    0.0000 C   0  0
    6.4244  -13.8088    0.0000 C   0  0
    5.7131  -13.3869    0.0000 C   0  0
    6.4421  -12.1497    0.0000 C   0  0
    7.8628  -13.8241    0.0000 C   0  0
    7.8533  -14.6495    0.0000 C   0  0
    8.6026  -13.4420    0.0000 C   0  0
    8.5630  -14.2680    0.0000 C   0  0
    3.7091  -12.6132    0.0000 C   0  0
    3.0045  -12.1764    0.0000 N   0  0
    3.0279  -11.3517    0.0000 C   0  0
    2.2765  -12.5684    0.0000 C   0  0
    1.5719  -12.1316    0.0000 C   0  0
    0.8438  -12.5236    0.0000 C   0  0
    2.3233  -10.9149    0.0000 C   0  0
 10  6  1  0
  5  1  1  0
  7 11  1  0
 11 12  1  0
  1  2  1  0
 11 13  1  0
  2  3  1  0
 11 14  1  0
  3  4  1  0
  1 15  1  0
  4  5  1  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  1  0
 18 19  1  0
  9  4  1  0
 19 20  1  0
  4 10  1  0
 17 21  1  0
M  END
> <Source_Id>
C11124

> <Synonyms>
Spiroxamine
 KWG4168

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spiroxamine

> <Canonical_Smiles>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

> <MMDid>
8110

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   14.4681  -15.5366    0.0000 C   0  0
   14.2113  -14.7524    0.0000 N   0  0
   14.8806  -14.2657    0.0000 C   0  0
   15.5498  -14.7524    0.0000 N   0  0
   15.2931  -15.5366    0.0000 N   0  0
   17.6958  -13.5125    0.0000 C   0  0
   17.6958  -14.3375    0.0000 C   0  0
   16.9796  -14.7500    0.0000 C   0  0
   16.2676  -14.3375    0.0000 C   0  0
   16.2676  -13.5125    0.0000 C   0  0
   16.9796  -13.1000    0.0000 C   0  0
   18.4125  -13.1000    0.0000 Cl  0  0
   15.5583  -13.0958    0.0000 Cl  0  0
   18.4083  -14.7500    0.0000 N   0  0
   19.1208  -14.3375    0.0000 S   0  0
   19.8333  -14.7500    0.0000 C   0  0
   19.7083  -13.7500    0.0000 O   0  0
   18.5375  -13.7500    0.0000 O   0  0
   14.8875  -13.4375    0.0000 O   0  0
   14.0625  -16.2458    0.0000 C   0  0
   13.5000  -14.3375    0.0000 C   0  0
   12.7875  -14.7458    0.0000 F   0  0
   13.5041  -13.5125    0.0000 F   0  0
  6 12  1  0
  1  2  1  0
 10 13  1  0
  9  4  1  0
  2  3  1  0
  7 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 15 16  1  0
  5  1  2  0
 15 17  2  0
  6  7  2  0
 15 18  2  0
  7  8  1  0
  3 19  2  0
  8  9  2  0
  1 20  1  0
  9 10  1  0
  2 21  1  0
 10 11  2  0
 21 22  1  0
 11  6  1  0
 21 23  1  0
M  END
> <Source_Id>
C11125

> <Synonyms>
Sulfentrazone
 F6285

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfentrazone

> <Canonical_Smiles>
CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl

> <MMDid>
8111

> <Molecular_Formula>
C11H10Cl2F2N4O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.98187382

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    6.9254  -12.5663    0.0000 C   0  0
    6.6657  -11.7831    0.0000 C   0  0
    7.3373  -11.2897    0.0000 N   0  0
    8.0125  -11.7781    0.0000 N   0  0
    7.7546  -12.5632    0.0000 C   0  0
    2.3708  -12.6042    0.0000 C   0  0
    2.3708  -11.7750    0.0000 C   0  0
    3.0912  -11.3583    0.0000 C   0  0
    3.8032  -11.7750    0.0000 C   0  0
    3.8032  -12.6042    0.0000 C   0  0
    3.0912  -13.0167    0.0000 C   0  0
    4.5167  -11.3625    0.0000 C   0  0
    5.2333  -11.7792    0.0000 N   0  0
    5.9500  -11.3667    0.0000 C   0  0
    6.3375  -13.1583    0.0000 Cl  0  0
    7.3292  -10.4625    0.0000 C   0  0
    5.9458  -10.5375    0.0000 O   0  0
    1.6542  -13.0167    0.0000 C   0  0
    0.9375  -12.6042    0.0000 C   0  0
    1.0708  -13.6042    0.0000 C   0  0
    2.2417  -13.6083    0.0000 C   0  0
    8.4708  -12.9833    0.0000 C   0  0
    9.1875  -12.5667    0.0000 C   0  0
  9 12  1  0
  1  2  2  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
 14  2  1  0
  3  4  1  0
  1 15  1  0
  4  5  2  0
  3 16  1  0
  5  1  1  0
 14 17  2  0
  6  7  2  0
  6 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
 10 11  2  0
  5 22  1  0
 11  6  1  0
 22 23  1  0
M  END
> <Source_Id>
C11126

> <Synonyms>
Tebufenpyrad
 1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tebufenpyrad

> <Canonical_Smiles>
CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl

> <MMDid>
8112

> <Molecular_Formula>
C18H24ClN3O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.16078971

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   18.3541  -13.2625    0.0000 C   0  0
   18.3541  -14.0916    0.0000 C   0  0
   17.6338  -14.5083    0.0000 C   0  0
   16.9176  -14.0916    0.0000 C   0  0
   16.9176  -13.2625    0.0000 C   0  0
   17.6338  -12.8500    0.0000 C   0  0
   16.2041  -12.8500    0.0000 O   0  0
   15.4875  -13.2583    0.0000 C   0  0
   14.7708  -12.8458    0.0000 C   0  0
   14.0583  -13.2541    0.0000 C   0  0
   13.3416  -12.8416    0.0000 C   0  0
   15.4867  -14.0923    0.0000 N   0  0
   16.1572  -14.5829    0.0000 C   0  0
   15.9006  -15.3712    0.0000 N   0  0
   15.0714  -15.3692    0.0000 C   0  0
   14.8140  -14.5799    0.0000 N   0  0
   19.0750  -14.5041    0.0000 Cl  0  0
   14.7750  -12.0166    0.0000 O   0  0
   13.3458  -13.6625    0.0000 C   0  0
   14.0542  -14.0791    0.0000 C   0  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  8 12  1  0
  7  8  1  0
  2 17  1  0
  2  3  1  0
  9 18  1  0
  8  9  1  0
 10 19  1  0
  3  4  2  0
 10 20  1  0
M  END
> <Source_Id>
C11127

> <Synonyms>
Triadimenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triadimenol

> <Canonical_Smiles>
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2

> <MMDid>
8113

> <Molecular_Formula>
C14H18ClN3O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.10875471

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    6.4479  -10.8097    0.0000 N   0  0
    6.7052  -10.0257    0.0000 C   0  0
    6.0361   -9.5386    0.0000 C   0  0
    5.3667  -10.0250    0.0000 N   0  0
    5.6229  -10.8093    0.0000 C   0  0
    2.5167  -10.0208    0.0000 C   0  0
    2.5167  -10.8458    0.0000 C   0  0
    3.2329  -11.2583    0.0000 C   0  0
    3.9449  -10.8458    0.0000 C   0  0
    3.9449  -10.0208    0.0000 C   0  0
    3.2329   -9.6083    0.0000 C   0  0
    4.6542   -9.6125    0.0000 C   0  0
    1.8000  -11.2542    0.0000 Cl  0  0
    4.6500   -8.7875    0.0000 O   0  0
    7.4167   -9.6083    0.0000 Br  0  0
    6.0292   -8.7125    0.0000 Br  0  0
    5.2042  -11.5208    0.0000 Br  0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12  4  1  0
  1  2  1  0
  7 13  1  0
  2  3  2  0
 12 14  2  0
  3  4  1  0
  2 15  1  0
  4  5  1  0
  3 16  1  0
  5  1  2  0
  5 17  1  0
M  END
> <Source_Id>
C11128

> <Synonyms>
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole

> <Canonical_Smiles>
Clc1ccc(cc1)C(=O)n2c(Br)nc(Br)c2Br

> <MMDid>
8114

> <Molecular_Formula>
C10H4Br3ClN2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.75622851

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    1.6792   -3.2542    0.0000 C   0  0
    1.6792   -4.0792    0.0000 C   0  0
    2.3954   -4.4917    0.0000 C   0  0
    2.3954   -2.8417    0.0000 C   0  0
    3.1074   -3.2542    0.0000 C   0  0
    3.1039   -4.0812    0.0000 C   0  0
    3.8894   -4.3401    0.0000 N   0  0
    4.3782   -3.6730    0.0000 C   0  0
    3.8949   -3.0019    0.0000 C   0  0
    4.1532   -2.2184    0.0000 O   0  0
    5.2032   -3.6764    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  9 10  2  0
  8 11  2  0
M  END
> <Source_Id>
C11129
ISATIN
DB02095

> <Synonyms>
Isatin
isatin
Isatin

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Isatin

> <Canonical_Smiles>
O=C1Nc2ccccc2C1=O

> <MMDid>
8115

> <Molecular_Formula>
C8H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.032029

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    0.4250   -5.0083    0.0000 C   0  0
    0.4250   -5.8333    0.0000 C   0  0
    1.1412   -6.2458    0.0000 C   0  0
    1.1412   -4.5958    0.0000 C   0  0
    1.8532   -5.0083    0.0000 C   0  0
    1.8497   -5.8353    0.0000 C   0  0
    2.6352   -6.0942    0.0000 N   0  0
    3.1240   -5.4272    0.0000 C   0  0
    2.6408   -4.7561    0.0000 C   0  0
    3.9490   -5.4306    0.0000 O   0  0
    2.8990   -3.9725    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  8 10  2  0
  9 11  1  0
M  END
> <Source_Id>
C11130
CPD-6362
DIOXINDOLE

> <Synonyms>
3-Hydroxyindolin-2-one
 1,3-Dihydro-3-hydroxy-2H-indol-2-one
 Dioxindole
3-hydroxyindolin-2-one
dioxindole

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyindolin-2-one

> <Canonical_Smiles>
OC1C(=O)Nc2ccccc12

> <MMDid>
8116

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    7.4737  -11.5345    0.0000 C   0  0  2  0  0  0
    6.7599  -11.1103    0.0000 C   0  0  1  0  0  0
    8.1944  -11.1207    0.0000 C   0  0  1  0  0  0
    7.4737  -12.3621    0.0000 C   0  0
    6.0392  -11.5276    0.0000 C   0  0
    6.7668  -10.2862    0.0000 C   0  0
    8.1978  -10.2965    0.0000 C   0  0  2  0  0  0
    9.6185  -11.1414    0.0000 C   0  0
    6.7530  -12.7724    0.0000 C   0  0
    6.0358  -12.3552    0.0000 C   0  0
    5.3185  -11.1103    0.0000 C   0  0
    7.4909   -9.8759    0.0000 C   0  0
    8.9185   -9.8897    0.0000 C   0  0  2  0  0  0
    8.1944   -9.4690    0.0000 C   0  0
    9.6289  -10.3172    0.0000 C   0  0
    5.3185  -12.7690    0.0000 C   0  0
    4.6047  -11.5276    0.0000 C   0  0
    8.9151   -9.0586    0.0000 O   0  0
    4.6013  -12.3552    0.0000 C   0  0
    3.8772  -12.7690    0.0000 O   0  0
    3.2047  -13.1759    0.0000 C   0  0  2  0  0  0
    2.5220  -12.8034    0.0000 O   0  0
    3.2289  -13.9621    0.0000 C   0  0  1  0  0  0
    1.8599  -13.2138    0.0000 C   0  0  1  0  0  0
    2.5668  -14.3655    0.0000 C   0  0  2  0  0  0
    3.9013  -14.3310    0.0000 O   0  0
    1.8772  -13.9966    0.0000 C   0  0  2  0  0  0
    1.1806  -12.8448    0.0000 C   0  0
    2.5875  -15.1379    0.0000 O   0  0
    1.2185  -14.4000    0.0000 O   0  0
    1.1530  -12.0724    0.0000 O   0  0
    0.5185  -13.2517    0.0000 O   0  0
    3.8900  -11.1156    0.0000 O   0  0
    3.8894  -10.2906    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
 10 16  1  0
 11 17  2  0
 13 18  1  1
 16 19  2  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 24 28  1  1
 25 29  1  1
 27 30  1  6
 28 31  1  0
 28 32  2  0
  7 12  1  0
  9 10  1  0
 13 15  1  0
 17 19  1  0
 25 27  1  0
 17 33  1  0
  1  2  1  0
 33 34  1  0
M  END
> <Source_Id>
C11131
HMDB06765
LMST05010009

> <Synonyms>
2-Methoxy-estradiol-17beta 3-glucuronide
2-Methoxy-estradiol-17b 3-glucuronide
LMST05010009

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxy-estradiol-17beta 3-glucuronide

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
8117

> <Molecular_Formula>
C25H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.220285

$$$$

  SciTegic01210910582D

 34 38  0  0  0  0            999 V2000
    1.1875  -14.2500    0.0000 C   0  0  2  0  0  0
    0.4708  -13.8375    0.0000 O   0  0
   -0.2447  -14.2519    0.0000 C   0  0  1  0  0  0
   -0.2436  -15.0788    0.0000 C   0  0  2  0  0  0
    0.4730  -15.4913    0.0000 C   0  0  1  0  0  0
    1.1886  -15.0769    0.0000 C   0  0  1  0  0  0
    4.7156  -12.2126    0.0000 C   0  0  1  0  0  0
    5.4371  -12.5928    0.0000 C   0  0  2  0  0  0
    4.0448  -12.6010    0.0000 C   0  0
    4.7074  -11.3983    0.0000 C   0  0
    6.1379  -12.2010    0.0000 C   0  0  1  0  0  0
    5.4371  -13.4031    0.0000 C   0  0
    4.0374  -13.4141    0.0000 C   0  0
    3.3234  -12.2010    0.0000 C   0  0
    5.4049  -11.0030    0.0000 C   0  0
    6.1379  -11.4092    0.0000 C   0  0  2  0  0  0
    6.9044  -12.4424    0.0000 C   0  0
    4.7553  -13.8223    0.0000 C   0  0
    3.3234  -13.8176    0.0000 C   0  0
    2.6335  -12.6010    0.0000 C   0  0
    6.9284  -11.1473    0.0000 C   0  0
    6.1449  -10.5570    0.0000 C   0  0
    7.3755  -11.7730    0.0000 C   0  0
    2.6335  -13.4230    0.0000 C   0  0
    1.9517  -12.1921    0.0000 O   0  0
    7.2115  -10.3620    0.0000 O   0  0
    1.9044  -13.8456    0.0000 O   0  0
    1.9728  -11.3859    0.0000 C   0  0
    1.9036  -15.4885    0.0000 O   0  0
   -0.9576  -15.4923    0.0000 O   0  0
    0.4741  -16.3163    0.0000 O   0  0
   -0.9598  -13.8404    0.0000 C   0  0
   -0.9608  -13.0154    0.0000 O   0  0
   -1.6737  -14.2538    0.0000 O   0  0
  3  4  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  6
  9 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 13 19  1  0
 14 20  2  0
 16 21  1  0
 16 22  1  1
 17 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
 24 27  1  0
 25 28  1  0
 13 18  1  0
 15 16  1  0
 20 24  1  0
 21 23  1  0
  1 27  1  1
  4  5  1  0
  6 29  1  6
  5  6  1  0
  4 30  1  6
  6  1  1  0
  5 31  1  1
  3 32  1  1
  1  2  1  0
 32 33  1  0
  2  3  1  0
 32 34  2  0
M  END
> <Source_Id>
C11132
LMST05010010

> <Synonyms>
2-Methoxyestrone 3-glucuronide
LMST05010010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxyestrone 3-glucuronide

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
8118

> <Molecular_Formula>
C25H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.204635

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
   -0.1417  -12.1833    0.0000 C   0  0  2  0  0  0
   -0.8417  -11.7792    0.0000 O   0  0
   -1.5388  -12.1811    0.0000 C   0  0  1  0  0  0
   -1.5401  -12.9830    0.0000 C   0  0  2  0  0  0
   -0.8442  -13.3872    0.0000 C   0  0  1  0  0  0
   -0.1471  -12.9853    0.0000 C   0  0  1  0  0  0
    4.7522  -10.1622    0.0000 C   0  0  1  0  0  0
    4.0443  -10.5768    0.0000 C   0  0  1  0  0  0
    4.7556   -9.3474    0.0000 C   0  0  2  0  0  0
    6.1665  -10.1733    0.0000 C   0  0
    3.3371  -10.1733    0.0000 C   0  0  1  0  0  0
    4.0305  -11.3855    0.0000 C   0  0
    4.0374   -8.9431    0.0000 C   0  0
    5.4663   -8.9397    0.0000 C   0  0
    4.6997   -8.4760    0.0000 C   0  0
    6.1699   -9.3543    0.0000 C   0  0
    2.6402  -10.5845    0.0000 C   0  0
    3.3302   -9.3578    0.0000 C   0  0
    3.3440  -11.7932    0.0000 C   0  0
    5.4663   -8.1379    0.0000 O   0  0
    2.6402  -11.3889    0.0000 C   0  0
    1.9400  -10.1836    0.0000 C   0  0
    1.9400  -11.7967    0.0000 C   0  0
    1.2500  -10.5845    0.0000 C   0  0
    1.2500  -11.3889    0.0000 C   0  0
    0.5566  -11.7863    0.0000 O   0  0
   -2.2346  -11.7769    0.0000 C   0  0
   -0.8455  -14.1933    0.0000 O   0  0
    0.5529  -13.3894    0.0000 O   0  0
   -2.2372  -13.3850    0.0000 O   0  0
   -2.2333  -10.9708    0.0000 O   0  0
   -2.9317  -12.1789    0.0000 O   0  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 14 20  2  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 13 18  1  0
 14 16  1  0
 19 21  1  0
 24 25  1  0
  1 26  1  1
  2  3  1  0
  3 27  1  1
  3  4  1  0
  5 28  1  1
  4  5  1  0
  6 29  1  6
  5  6  1  0
  4 30  1  6
  6  1  1  0
 27 31  2  0
 27 32  1  0
M  END
> <Source_Id>
C11133
HMDB04483
LMST05010011

> <Synonyms>
Estrone glucuronide
 Estrone 3-glucuronide
 Estrone beta-D-glucuronide
Estrone glucuronide
LMST05010011

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estrone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1CCC2=O

> <MMDid>
8119

> <Molecular_Formula>
C24H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.19407

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    7.0792   -9.6792    0.0000 C   0  0  1  0  0  0
    7.7917  -10.0917    0.0000 C   0  0  1  0  0  0
    8.5052   -9.6809    0.0000 C   0  0  2  0  0  0
    8.5061   -8.8576    0.0000 C   0  0  1  0  0  0
    7.7936   -8.4451    0.0000 C   0  0  2  0  0  0
    7.0802   -8.8559    0.0000 O   0  0
    5.1292  -12.7052    0.0000 C   0  0  2  0  0  0
    4.4292  -12.3155    0.0000 C   0  0  1  0  0  0
    5.8120  -12.3086    0.0000 C   0  0  1  0  0  0
    5.1326  -13.5052    0.0000 C   0  0
    3.7430  -12.7155    0.0000 C   0  0  2  0  0  0
    4.4258  -11.5190    0.0000 C   0  0
    5.8051  -11.5155    0.0000 C   0  0  2  0  0  0
    7.2085  -12.3086    0.0000 C   0  0
    4.4395  -13.9155    0.0000 C   0  0
    3.7533  -13.5155    0.0000 C   0  0
    3.0533  -12.3224    0.0000 C   0  0
    3.7395  -11.9224    0.0000 C   0  0
    5.1154  -11.1190    0.0000 C   0  0
    6.5016  -11.1052    0.0000 C   0  0  2  0  0  0
    5.7982  -10.6810    0.0000 C   0  0
    7.1982  -11.5086    0.0000 C   0  0
    3.0602  -13.9224    0.0000 C   0  0
    2.3602  -12.7224    0.0000 C   0  0
    6.4982  -10.2707    0.0000 O   0  0
    2.3637  -13.5224    0.0000 C   0  0
    1.6499  -13.9362    0.0000 O   0  0
    7.7946   -7.6201    0.0000 C   0  0
    9.2211   -8.4459    0.0000 O   0  0
    7.7907  -10.9167    0.0000 O   0  0
    9.2191  -10.0942    0.0000 O   0  0
    7.0750   -7.2042    0.0000 O   0  0
    8.5094   -7.2082    0.0000 O   0  0
  2  3  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  1  0
 16 23  2  0
 17 24  1  0
 20 25  1  1
 23 26  1  0
 26 27  2  0
 13 19  1  0
 15 16  1  0
 20 22  1  0
 24 26  1  0
  1 25  1  6
  3  4  1  0
  5 28  1  6
  4  5  1  0
  4 29  1  1
  5  6  1  0
  2 30  1  1
  6  1  1  0
  3 31  1  6
 28 32  1  0
  1  2  1  0
 28 33  2  0
M  END
> <Source_Id>
C11134
HMDB03193
LMST05010012

> <Synonyms>
Testosterone glucuronide
 Testosterone 17beta-(beta-D-glucuronide)
Testosterone glucuronide
LMST05010012

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Testosterone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
8120

> <Molecular_Formula>
C25H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.24102

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   -0.6282  -14.2042    0.0000 C   0  0  2  0  0  0
   -0.6282  -15.0250    0.0000 C   0  0  2  0  0  0
    0.0838  -15.4333    0.0000 C   0  0  1  0  0  0
    0.7917  -15.0250    0.0000 C   0  0  2  0  0  0
    0.7917  -14.2042    0.0000 C   0  0  1  0  0  0
    0.0838  -13.7917    0.0000 O   0  0
    5.1704  -12.5018    0.0000 C   0  0  2  0  0  0
    4.4893  -12.1176    0.0000 C   0  0  1  0  0  0
    5.8411  -12.1107    0.0000 C   0  0  1  0  0  0
    5.1738  -13.2919    0.0000 C   0  0
    3.8180  -12.5087    0.0000 C   0  0  2  0  0  0
    4.4859  -11.3385    0.0000 C   0  0
    5.8376  -11.3385    0.0000 C   0  0  2  0  0  0
    7.2039  -12.1141    0.0000 C   0  0
    4.4962  -13.6824    0.0000 C   0  0
    3.8214  -13.2919    0.0000 C   0  0  1  0  0  0
    3.1370  -12.1279    0.0000 C   0  0
    3.7663  -11.5586    0.0000 C   0  0
    5.1600  -10.9473    0.0000 C   0  0
    6.5160  -10.9404    0.0000 C   0  0
    5.7749  -10.4504    0.0000 C   0  0
    7.1970  -11.3240    0.0000 C   0  0
    3.1473  -13.6893    0.0000 C   0  0
    2.4628  -12.5233    0.0000 C   0  0
    6.5125  -10.1262    0.0000 O   0  0
    2.4663  -13.3023    0.0000 C   0  0  1  0  0  0
    1.6168  -13.7315    0.0000 O   0  0
    0.0849  -16.2542    0.0000 O   0  0
   -1.3383  -13.7913    0.0000 C   0  0
   -1.3383  -15.4337    0.0000 O   0  0
    1.5023  -15.4328    0.0000 O   0  0
   -1.3379  -12.9705    0.0000 O   0  0
   -2.0488  -14.2034    0.0000 O   0  0
  3  4  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  1  0
 16 23  1  1
 17 24  1  0
 20 25  2  0
 23 26  1  0
 26 27  1  6
 13 19  1  0
 15 16  1  0
 20 22  1  0
 24 26  1  0
  5 27  1  1
  4  5  1  0
  3 28  1  1
  5  6  1  0
  1 29  1  1
  6  1  1  0
  2 30  1  6
  4 31  1  6
  1  2  1  0
 29 32  2  0
  2  3  1  0
 29 33  1  0
M  END
> <Source_Id>
C11135
HMDB02829
LMST05010013

> <Synonyms>
Androsterone glucuronide
 Androsterone 3-glucuronide
Androsterone glucuronide
LMST05010013

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Androsterone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
8121

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
   -0.3792  -14.2125    0.0000 C   0  0  2  0  0  0
   -0.3792  -15.0375    0.0000 C   0  0  2  0  0  0
    0.3370  -15.4500    0.0000 C   0  0  1  0  0  0
    1.0490  -15.0375    0.0000 C   0  0  2  0  0  0
    1.0490  -14.2125    0.0000 C   0  0  1  0  0  0
    0.3370  -13.8000    0.0000 O   0  0
    5.4367  -12.5523    0.0000 C   0  0  2  0  0  0
    4.7163  -12.1331    0.0000 C   0  0  1  0  0  0
    6.1820  -12.1447    0.0000 C   0  0  1  0  0  0
    5.4279  -13.4108    0.0000 C   0  0
    3.9930  -12.5461    0.0000 C   0  0  2  0  0  0
    4.7224  -11.2897    0.0000 C   0  0
    6.2033  -11.3013    0.0000 C   0  0  2  0  0  0
    6.9953  -12.4143    0.0000 C   0  0
    4.7039  -13.8225    0.0000 C   0  0
    3.9779  -13.3833    0.0000 C   0  0  2  0  0  0
    3.2539  -12.1199    0.0000 C   0  0
    3.9991  -11.6973    0.0000 C   0  0
    5.4615  -10.8724    0.0000 C   0  0
    7.0076  -11.0413    0.0000 C   0  0
    6.2891  -10.4525    0.0000 C   0  0
    7.4948  -11.7309    0.0000 C   0  0
    3.2319  -13.8102    0.0000 C   0  0
    2.5113  -12.5337    0.0000 C   0  0
    7.2862  -10.2342    0.0000 O   0  0
    2.5113  -13.3930    0.0000 C   0  0  1  0  0  0
    1.7661  -13.8074    0.0000 O   0  0
    0.3381  -16.2750    0.0000 O   0  0
   -1.0934  -13.7996    0.0000 C   0  0
    1.7638  -15.4495    0.0000 O   0  0
   -1.0934  -15.4504    0.0000 O   0  0
   -1.0930  -12.9746    0.0000 O   0  0
   -1.8081  -14.2118    0.0000 O   0  0
  3  4  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  1
  9 13  1  0
  9 14  1  1
 10 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  0
 13 20  1  0
 13 21  1  1
 14 22  1  0
 16 23  1  6
 17 24  1  0
 20 25  2  0
 23 26  1  0
 26 27  1  6
 13 19  1  0
 15 16  1  0
 20 22  1  0
 24 26  1  0
  5 27  1  1
  4  5  1  0
  3 28  1  1
  5  6  1  0
  1 29  1  1
  6  1  1  0
  4 30  1  6
  2 31  1  6
  1  2  1  0
 29 32  2  0
  2  3  1  0
 29 33  1  0
M  END
> <Source_Id>
C11136
HMDB04484
LMST05010014

> <Synonyms>
Etiocholan-3alpha-ol-17-one 3-glucuronide
Etiocholanolone glucuronide
LMST05010014

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Etiocholan-3alpha-ol-17-one 3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
8122

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210910582D

 44 50  0  0  1  0            999 V2000
   16.0237  -11.9005    0.0000 C   0  0
   16.7159  -12.3053    0.0000 C   0  0
   15.3315  -12.3018    0.0000 C   0  0  1  0  0  0
   16.0272  -11.1021    0.0000 C   0  0
   15.9107  -14.2447    0.0000 O   0  0
   17.4158  -11.9005    0.0000 C   0  0
   14.6392  -11.8936    0.0000 N   0  0
   16.7159  -10.6973    0.0000 C   0  0
   15.3384  -10.6981    0.0000 C   0  0
   16.6236  -14.6081    0.0000 C   0  0
   17.4158  -11.1021    0.0000 C   0  0
   18.1081  -12.3053    0.0000 O   0  0
   14.6358  -13.4981    0.0000 C   0  0
   14.6565  -11.1021    0.0000 C   0  0
   13.9470  -12.2846    0.0000 C   0  0
   16.6650  -15.4100    0.0000 C   0  0
   17.2993  -14.1731    0.0000 C   0  0
   18.1081  -10.6973    0.0000 O   0  0
   14.6358  -14.2965    0.0000 C   0  0
   13.9470  -13.0899    0.0000 C   0  0
   17.3814  -15.7699    0.0000 C   0  0
   18.0115  -14.5399    0.0000 C   0  0
   17.2580  -13.3712    0.0000 O   0  0
   18.7969  -11.0952    0.0000 C   0  0
   13.9401  -14.6977    0.0000 C   0  0
   13.2513  -13.4912    0.0000 C   0  0
   17.4227  -16.5725    0.0000 C   0  0  1  0  0  0
   18.0495  -15.3348    0.0000 C   0  0
   17.9295  -12.9389    0.0000 C   0  0
   13.9366  -15.4962    0.0000 O   0  0
   13.2478  -14.2930    0.0000 C   0  0
   18.1349  -16.9324    0.0000 N   0  0
   18.7624  -15.6913    0.0000 C   0  0
   14.6358  -15.8803    0.0000 C   0  0
   12.5591  -14.6874    0.0000 O   0  0
   16.0375  -16.6476    0.0000 C   0  0
   18.7969  -16.4863    0.0000 C   0  0
   18.1866  -17.7274    0.0000 C   0  0
   15.3211  -15.4618    0.0000 C   0  0
   14.6530  -16.6821    0.0000 C   0  0
   16.0237  -15.8458    0.0000 C   0  0
   15.3556  -17.0620    0.0000 C   0  0
   16.7313  -17.0227    0.0000 C   0  0
   15.3284  -13.1268    0.0000 C   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
 44 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  0
 10 17  2  0
 11 18  1  0
 13 19  1  0
 13 20  2  0
 16 21  2  0
 17 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  1  0
 23 29  1  0
 25 30  1  0
 25 31  1  0
 27 32  1  0
 28 33  1  0
 30 34  1  0
 31 35  1  0
 43 36  1  0
 32 37  1  0
 32 38  1  0
 34 39  2  0
 34 40  1  0
 36 41  2  0
 36 42  1  0
  8 11  1  0
  9 14  1  0
 22 28  2  0
 26 31  2  0
 33 37  1  0
 39 41  1  0
 40 42  2  0
 27 43  1  1
  1  2  2  0
  1  3  1  0
  3 44  1  6
  1  4  1  0
M  END
> <Source_Id>
C11141

> <Synonyms>
(+)-Atherospermoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Atherospermoline

> <Canonical_Smiles>
COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4

> <MMDid>
8123

> <Molecular_Formula>
C36H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.272988

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   -2.2042    0.5833    0.0000 S   0  0
   -2.2083    1.4083    0.0000 O   0  0
   -2.9540    0.5797    0.0000 C   0  0
   -1.3668    0.5827    0.0000 C   0  0
   -2.2083   -0.2417    0.0000 O   0  0
  1  3  1  0
  1  2  2  0
  1  4  1  0
  1  5  2  0
M  END
> <Source_Id>
C11142
HMDB04983

> <Synonyms>
Sulfonylbismethane
 Dimethyl sulfone
Dimethyl sulfone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sulfonylbismethane

> <Canonical_Smiles>
CS(=O)(=O)C

> <MMDid>
8124

> <Molecular_Formula>
C2H6O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.008851

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   21.7679  -17.3311    0.0000 S   0  0
   21.7608  -15.9311    0.0000 O   0  0
   20.5590  -18.0372    0.0000 C   0  0
   22.9838  -18.0250    0.0000 C   0  0
  1  3  1  0
  1  2  2  0
  1  4  1  0
M  END
> <Source_Id>
C11143
HMDB02151
DMSO
D01043
DB01093

> <Synonyms>
Dimethyl sulfoxide
 DMSO
Dimethyl sulfoxide
dimethyl sulfoxide
Dimethyl sulfoxide (USP/INN)
 Rimso-50 (TN)
Dimethyl sulfoxide

> <Source>
KEGG_Compound
HMDB
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Dimethyl sulfoxide

> <Canonical_Smiles>
CS(=O)C

> <MMDid>
8125

> <Molecular_Formula>
C2H6OS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
78.013936

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   -3.5000    1.8166    0.0000 O   0  0
   -2.7855    2.2291    0.0000 C   0  0
   -4.2145    2.2291    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C11144

> <Synonyms>
Methoxymethane
 Dimethyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methoxymethane

> <Canonical_Smiles>
COC

> <MMDid>
8126

> <Molecular_Formula>
C2H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
46.041865

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   29.1683  -17.8671    0.0000 O   0  0
   29.1683  -19.2617    0.0000 S   0  0
   27.7738  -19.2617    0.0000 C   0  0
   30.5629  -19.2617    0.0000 O   0  0
   29.1683  -20.6562    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <Source_Id>
C11145
CPD-3746

> <Synonyms>
Methanesulfonic acid
methylsulfonate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methanesulfonic acid

> <Canonical_Smiles>
CS(=O)(=O)O

> <MMDid>
8127

> <Molecular_Formula>
CH4O3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.988116

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   -2.2875   -0.1666    0.0000 Hg  0  0
   -1.3689    0.3709    0.0000 Cl  0  0
   -3.0020    0.2459    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C11146
CPD-8865

> <Synonyms>
Methylmercury chloride
methylmercuric chloride

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methylmercury chloride

> <Canonical_Smiles>
C[Hg]Cl

> <MMDid>
8128

> <Molecular_Formula>
CH3ClHg

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.95814271

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
    8.5208   -4.5167    0.0000 C   0  0
    9.2353   -4.1042    0.0000 F   0  0
  1  2  1  0
M  END
> <Source_Id>
C11147

> <Synonyms>
Fluoromethane
 Methyl fluoride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluoromethane

> <Canonical_Smiles>
CF

> <MMDid>
8129

> <Molecular_Formula>
CH3F

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
34.0218782

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
    8.5958   -4.6458    0.0000 C   0  0
    9.4208   -4.6458    0.0000 C   0  0
    8.1833   -3.9314    0.0000 Cl  0  0
    8.1833   -5.3603    0.0000 Cl  0  0
    9.8333   -5.3603    0.0000 Cl  0  0
    9.0041   -3.9292    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  5  1  0
  1  3  1  0
  1  6  1  0
  2  6  1  0
M  END
> <Source_Id>
C11148
C11148

> <Synonyms>
TCE epoxide
 Trichloroethylene epoxide
TCE epoxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
TCE epoxide

> <Canonical_Smiles>
ClC1OC1(Cl)Cl

> <MMDid>
8130

> <Molecular_Formula>
C2HCl3O

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.90929813

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   22.6753  -16.7251    0.0000 Cl  0  0
   23.8648  -17.4249    0.0000 C   0  0
   25.1244  -16.7251    0.0000 C   0  0
   26.3139  -17.4249    0.0000 O   0  0
   23.8648  -18.8243    0.0000 Cl  0  0
   25.1244  -15.3257    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  3  6  2  0
M  END
> <Source_Id>
C11149

> <Synonyms>
Dichloroacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dichloroacetate

> <Canonical_Smiles>
OC(=O)C(Cl)Cl

> <MMDid>
8131

> <Molecular_Formula>
C2H2Cl2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.94318542

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    7.1458   -3.4792    0.0000 C   0  0
    7.9708   -3.4792    0.0000 C   0  0
    6.7333   -4.1936    0.0000 Cl  0  0
    6.7333   -2.7647    0.0000 Cl  0  0
    8.3833   -4.1936    0.0000 O   0  0
    8.3833   -2.7647    0.0000 O   0  0
    6.3208   -3.4792    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  1  3  1  0
  2  6  2  0
  1  2  1  0
  1  7  1  0
M  END
> <Source_Id>
C11150

> <Synonyms>
Trichloroacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichloroacetate

> <Canonical_Smiles>
OC(=O)C(Cl)(Cl)Cl

> <MMDid>
8132

> <Molecular_Formula>
C2HCl3O2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.90421313

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   24.0717  -18.5553    0.0000 Hg  0  0
   20.7416  -19.1967    0.0000 C   0  0
   20.7416  -20.4795    0.0000 C   0  0
   21.8552  -21.1208    0.0000 C   0  0
   22.9623  -20.4795    0.0000 C   0  0
   22.9623  -19.1967    0.0000 C   0  0
   21.8552  -18.5553    0.0000 C   0  0
   25.6884  -19.4616    0.0000 O   0  0
   27.1098  -18.8121    0.0000 C   0  0
   28.4092  -19.4593    0.0000 C   0  0
   27.1156  -17.2561    0.0000 O   0  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  1  1  0
  1  8  1  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
  9 11  2  0
M  END
> <Source_Id>
C11151
CPD-901

> <Synonyms>
Phenylmercury acetate
mercuriphenyl acetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylmercury acetate

> <Canonical_Smiles>
CC(=O)O[Hg]c1ccccc1

> <MMDid>
8133

> <Molecular_Formula>
C8H8HgO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.018245

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    4.3626  -13.4917    0.0000 C   0  0
    4.3626  -14.2958    0.0000 C   0  0
    5.0663  -14.7042    0.0000 C   0  0
    5.7657  -14.2958    0.0000 C   0  0
    5.7657  -13.4917    0.0000 C   0  0
    5.0663  -13.0875    0.0000 C   0  0
    5.9893  -12.1692    0.0000 C   0  0
    6.4032  -12.8629    0.0000 C   0  0
    7.2128  -12.8460    0.0000 C   0  0
    7.6051  -12.1375    0.0000 C   0  0
    7.1829  -11.4479    0.0000 C   0  0
    6.3769  -11.4627    0.0000 C   0  0
    4.3667  -10.0292    0.0000 C   0  0
    4.3667  -10.8333    0.0000 C   0  0
    5.0662  -11.2375    0.0000 C   0  0
    5.7657  -10.8333    0.0000 C   0  0
    5.7657  -10.0292    0.0000 C   0  0
    5.0662   -9.6208    0.0000 C   0  0
    2.5227  -12.1850    0.0000 C   0  0
    2.9441  -12.8750    0.0000 C   0  0
    3.7538  -12.8631    0.0000 C   0  0
    4.1385  -12.1549    0.0000 C   0  0
    3.7253  -11.4608    0.0000 C   0  0
    2.9151  -11.4788    0.0000 C   0  0
    5.0625  -12.1666    0.0000 P   0  3
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 12  7  1  0
 22 25  1  0
 15 25  1  0
  7 25  1  0
  6 25  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
M  CHG  1  25   1
M  END
> <Source_Id>
C11152
DB02791

> <Synonyms>
Tetraphenylphosphonium
Tetraphenylphosphonium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tetraphenylphosphonium

> <Canonical_Smiles>
c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
8134

> <Molecular_Formula>
C24H20P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
339.130811

$$$$

  SciTegic01210910582D

 46 53  0  0  1  0            999 V2000
   32.5357  -17.1147    0.0000 O   0  0
   30.0808  -21.3231    0.0000 C   0  0
   30.0808  -18.5175    0.0000 C   0  0
   28.8884  -20.6217    0.0000 C   0  0
   28.8884  -19.2189    0.0000 C   0  0
   27.5557  -18.7981    0.0000 O   0  0
   26.7140  -19.9203    0.0000 C   0  0
   27.5557  -21.0426    0.0000 O   0  0
   31.2732  -19.2189    0.0000 C   0  0
   31.2732  -20.6217    0.0000 C   0  0
   32.4656  -21.3231    0.0000 C   0  0  2  0  0  0
   32.5357  -18.5175    0.0000 C   0  0  2  0  0  0
   33.7281  -19.2189    0.0000 C   0  0  2  0  0  0
   33.7281  -20.6217    0.0000 C   0  0  2  0  0  0
   35.9025  -19.9203    0.0000 O   0  0
   35.4817  -22.4454    0.0000 O   0  0
   35.0608  -18.7981    0.0000 C   0  0
   35.0608  -21.1127    0.0000 C   0  0
   32.4656  -22.7260    0.0000 C   0  0
   31.2732  -23.4274    0.0000 C   0  0
   31.2732  -24.7601    0.0000 C   0  0
   32.4656  -25.5316    0.0000 C   0  0
   33.6580  -24.8302    0.0000 C   0  0
   33.7281  -23.4274    0.0000 C   0  0
   34.9205  -25.5316    0.0000 O   0  0
   30.0808  -25.4615    0.0000 O   0  0
   36.1129  -24.8302    0.0000 C   0  0
   28.8884  -24.7601    0.0000 C   0  0
   32.4656  -26.8643    0.0000 O   0  0
   30.0106  -14.2389    0.0000 C   0  0  1  0  0  0
   31.2030  -14.8701    0.0000 C   0  0  2  0  0  0
   31.2030  -16.2730    0.0000 C   0  0
   30.0106  -16.9744    0.0000 O   0  0
   30.0106  -12.8360    0.0000 O   0  0
   32.3954  -14.1687    0.0000 O   0  0
   28.7481  -14.9403    0.0000 C   0  0  1  0  0  0
   28.7481  -16.3431    0.0000 C   0  0  1  0  0  0
   27.5557  -17.0445    0.0000 C   0  0
   26.3633  -16.3431    0.0000 O   0  0
   26.3633  -14.9403    0.0000 C   0  0
   27.5557  -14.2389    0.0000 O   0  0
   25.1709  -14.2389    0.0000 C   0  0
   23.9083  -14.8701    0.0000 S   0  0
   22.9264  -13.8180    0.0000 C   0  0
   23.6278  -12.6256    0.0000 C   0  0
   25.0306  -12.9062    0.0000 C   0  0
 15 17  1  0
 18 16  2  0
 12  1  1  1
 13 17  1  1
 14 18  1  6
 11 19  1  6
  4  2  2  0
  2 10  1  0
  9  3  1  0
  3  5  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 21 26  1  0
 25 27  1  0
 26 28  1  0
  4  5  1  0
 22 29  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 14  1  0
 13 12  1  0
 12  9  1  0
 13 14  1  0
 18 15  1  0
 31 35  1  1
 40 42  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 37 33  1  6
 30 34  1  6
 36 30  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 43 44  1  0
 40 41  1  0
 36 41  1  1
 42 43  1  0
 44 45  2  0
 45 46  1  0
 46 42  2  0
  1 32  1  6
M  END
> <Source_Id>
C11153

> <Synonyms>
VM-26
 Teniposide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
VM-26

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4O[C@@H]5COC(O[C@H]5[C@H](O)[C@H]4O)c6cccs6)c7cc8OCOc8cc27

> <MMDid>
8135

> <Molecular_Formula>
C32H32O13S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.156366

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   31.9900  -19.0400    0.0000 C   0  0
   30.8000  -18.3400    0.0000 N   0  0
   33.2500  -18.3400    0.0000 C   0  0
   31.9900  -20.4400    0.0000 C   0  0
   29.6100  -19.0400    0.0000 C   0  0
   34.4400  -19.0400    0.0000 C   0  0
   33.2500  -21.1400    0.0000 C   0  0
   34.4400  -20.4400    0.0000 C   0  0
   35.6300  -18.3400    0.0000 O   0  0
   33.2500  -22.5400    0.0000 O   0  0
   35.6300  -21.0700    0.0000 O   0  0
   36.8200  -19.0400    0.0000 C   0  0
   32.0600  -23.2400    0.0000 C   0  0
   35.6300  -22.5400    0.0000 C   0  0
   28.4200  -18.3400    0.0000 C   0  0
   28.4200  -16.9400    0.0000 C   0  0
   27.1600  -16.3100    0.0000 C   0  0
   25.9700  -17.0100    0.0000 C   0  0
   25.9700  -18.3400    0.0000 C   0  0
   27.1600  -19.0400    0.0000 C   0  0
   24.7100  -16.3100    0.0000 N   0  0
   23.5200  -17.0100    0.0000 C   0  0
   23.5200  -18.3400    0.0000 N   0  0
   24.7800  -19.0400    0.0000 C   0  0
   27.1600  -20.5100    0.0000 C   0  0
   24.7800  -20.5100    0.0000 N   0  0
   22.3300  -16.3100    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  7  8  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 20 25  1  0
 24 26  1  0
 22 27  1  0
M  END
> <Source_Id>
C11154
DB01157

> <Synonyms>
Trimetrexate
Trimetrexate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trimetrexate

> <Canonical_Smiles>
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC

> <MMDid>
8136

> <Molecular_Formula>
C19H23N5O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.18009

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   23.0404  -18.0621    0.0000 C   0  0
   23.0404  -19.4782    0.0000 C   0  0
   24.2697  -20.1862    0.0000 C   0  0
   25.4918  -19.4782    0.0000 C   0  0
   25.4918  -18.0621    0.0000 C   0  0
   24.2697  -17.3541    0.0000 C   0  0
   21.8103  -20.1790    0.0000 O   0  0
   24.2562  -21.6022    0.0000 O   0  0
   26.7092  -20.1862    0.0000 O   0  0
   24.2562  -15.9381    0.0000 C   0  0
   25.4791  -15.2229    0.0000 O   0  0
   26.6234  -15.9166    0.0000 C   0  0
   23.0260  -15.2301    0.0000 O   0  0
   27.7820  -15.2443    0.0000 C   0  0
   28.9406  -15.9094    0.0000 C   0  0
  1  2  2  0
  3  8  1  0
  2  3  1  0
  4  9  1  0
  3  4  2  0
  6 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 10 13  2  0
 12 14  1  0
  2  7  1  0
 14 15  1  0
M  END
> <Source_Id>
C11155
CPD-6542
D02382

> <Synonyms>
n-Propyl gallate
 Propyl gallate
n-propyl-gallate
Propyl gallate (NF)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
n-Propyl gallate

> <Canonical_Smiles>
CCCOC(=O)c1cc(O)c(O)c(O)c1

> <MMDid>
8137

> <Molecular_Formula>
C10H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.068475

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    7.6499   -5.2917    0.0000 C   0  0
    7.6499   -6.1208    0.0000 C   0  0
    6.9296   -6.5375    0.0000 C   0  0
    6.2134   -6.1208    0.0000 C   0  0
    6.2134   -5.2917    0.0000 C   0  0
    6.9296   -4.8792    0.0000 C   0  0
    5.4999   -4.8792    0.0000 O   0  0
    4.7833   -5.2875    0.0000 C   0  0
    4.0666   -4.8750    0.0000 C   0  0
    3.3541   -5.2833    0.0000 C   0  0
    2.6374   -4.8708    0.0000 C   0  0
    4.7825   -6.1215    0.0000 N   0  0
    5.4530   -6.6121    0.0000 C   0  0
    5.1964   -7.4004    0.0000 N   0  0
    4.3672   -7.3984    0.0000 C   0  0
    4.1098   -6.6091    0.0000 N   0  0
    8.3708   -6.5333    0.0000 Cl  0  0
    4.0708   -4.0458    0.0000 O   0  0
    2.6416   -5.6917    0.0000 C   0  0
    3.3500   -6.1083    0.0000 C   0  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  8 12  1  0
  7  8  1  0
  2 17  1  0
  2  3  1  0
  9 18  2  0
  8  9  1  0
 10 19  1  0
  3  4  2  0
 10 20  1  0
M  END
> <Source_Id>
C11156

> <Synonyms>
Triadimefon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triadimefon

> <Canonical_Smiles>
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2

> <MMDid>
8138

> <Molecular_Formula>
C14H16ClN3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.09310471

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   28.4697  -17.8272    0.0000 C   0  0
   26.8499  -20.0880    0.0000 C   0  0
   29.0462  -19.0926    0.0000 C   0  0
   29.3189  -16.6450    0.0000 O   0  0
   28.2381  -20.2203    0.0000 C   0  0
   30.4333  -19.2240    0.0000 C   0  0
   28.8078  -21.4929    0.0000 C   0  0  2  0  0  0
   31.0032  -20.4893    0.0000 O   0  0
   30.1875  -21.5976    0.0000 C   0  0
   27.3632  -21.3322    0.0000 C   0  0
   29.4147  -22.8101    0.0000 O   0  0
   30.8023  -22.9708    0.0000 O   0  0
   26.5010  -22.5123    0.0000 C   0  0
   26.2732  -18.8155    0.0000 C   0  0
   27.0810  -17.6826    0.0000 N   0  0
   26.2553  -16.5624    0.0000 C   0  0
   24.9432  -18.3959    0.0000 C   0  0
   24.9339  -17.0072    0.0000 C   0  0
   23.7304  -16.3280    0.0000 C   0  0
   23.7492  -19.0983    0.0000 N   0  0
   22.5689  -18.4192    0.0000 C   0  0
   22.5293  -17.0348    0.0000 C   0  0
   21.3296  -16.3505    0.0000 C   0  0
   20.1389  -17.0507    0.0000 C   0  0
   20.1480  -18.4349    0.0000 C   0  0
   21.3478  -19.1191    0.0000 C   0  0
   21.3671  -14.9567    0.0000 C   0  0
   20.1555  -14.2677    0.0000 N   0  0
   20.1463  -12.8739    0.0000 C   0  0
   18.9530  -14.9726    0.0000 C   0  0
   18.9268  -16.3625    0.0000 O   0  0
 14  2  2  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  7 11  1  1
  9 12  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 10 13  1  0
 27 28  1  0
  3  5  2  0
 28 29  1  0
  8  9  1  0
 28 30  1  0
 15  1  1  0
 24 31  1  0
M  END
> <Source_Id>
C11158
DB01030

> <Synonyms>
Topotecan
Topotecan

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Topotecan

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O

> <MMDid>
8139

> <Molecular_Formula>
C23H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.163772

$$$$

  SciTegic01210910582D

 18 16  0  0  0  0            999 V2000
    3.0542  -12.2166    0.0000 C   0  0
    3.0542  -13.0458    0.0000 C   0  0
    3.7704  -13.4625    0.0000 C   0  0
    4.4865  -13.0458    0.0000 C   0  0
    4.4865  -12.2166    0.0000 C   0  0
    3.7704  -11.8041    0.0000 C   0  0
    2.3333  -13.4584    0.0000 O   0  0
    3.7625  -14.2916    0.0000 O   0  0
    3.7625  -10.9750    0.0000 S   0  0
    5.2000  -13.4625    0.0000 S   0  0
    3.7584  -10.1458    0.0000 O   0  5
    4.5916  -10.9750    0.0000 O   0  0
    2.9333  -10.9750    0.0000 O   0  0
    5.5833  -12.7250    0.0000 O   0  0
    4.8583  -14.2166    0.0000 O   0  0
    5.9375  -13.8375    0.0000 O   0  5
    4.9250   -9.0500    0.0000 Na  0  3
    7.4333  -13.5125    0.0000 Na  0  3
  3  8  1  0
  6  9  1  0
  1  2  2  0
  4 10  1  0
  2  3  1  0
  9 11  1  0
  3  4  2  0
  9 12  2  0
  4  5  1  0
  9 13  2  0
  5  6  2  0
 10 14  2  0
  6  1  1  0
 10 15  2  0
 10 16  1  0
  2  7  1  0
M  CHG  4  11  -1  16  -1  17   1  18   1
M  END
> <Source_Id>
C11159

> <Synonyms>
Tiron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tiron

> <Canonical_Smiles>
[Na+].[Na+].Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
8140

> <Molecular_Formula>
C6H4Na2O8S2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.914302

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   21.7829  -17.5941    0.0000 N   0  0
   23.0025  -18.2988    0.0000 C   0  0
   20.5763  -18.2988    0.0000 C   0  0
   21.7829  -16.1975    0.0000 C   0  0
   24.2091  -17.5941    0.0000 S   0  0
   23.0025  -19.7012    0.0000 S   0  0
   25.6129  -17.5884    0.0000 S   0  0
   26.8136  -18.2929    0.0000 C   0  0
   28.0332  -17.5941    0.0000 N   0  0
   26.8076  -19.6895    0.0000 S   0  0
   29.2398  -18.2988    0.0000 C   0  0
   28.0332  -16.1917    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C11160
D06114

> <Synonyms>
Tetramethylthioperoxydicarbonic diamide
 Thiram
Thiram (USAN/INN)
 Tetramethylthiuram disulfide
 Rezifilm (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tetramethylthioperoxydicarbonic diamide

> <Canonical_Smiles>
CN(C)C(=S)SSC(=S)N(C)C

> <MMDid>
8141

> <Molecular_Formula>
C6H12N2S4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.988332

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    4.3926   -6.0814    0.0000 C   0  0
    3.6716   -5.6754    0.0000 C   0  0
    5.1031   -5.6754    0.0000 N   0  3
    4.3926   -6.8986    0.0000 C   0  0
    3.6716   -4.8547    0.0000 C   0  0
    2.9520   -6.0814    0.0000 C   0  0
    5.1031   -4.8547    0.0000 C   0  0
    5.8199   -6.1005    0.0000 C   0  0
    3.6716   -7.3107    0.0000 C   0  0
    5.1031   -7.3306    0.0000 C   0  0
    4.3926   -4.4427    0.0000 C   0  0
    2.9520   -4.4427    0.0000 C   0  0
    2.2406   -5.6754    0.0000 C   0  0
    5.8199   -4.4234    0.0000 C   0  0
    6.5533   -5.6982    0.0000 C   0  0
    3.6716   -8.1547    0.0000 C   0  0
    5.1031   -8.1547    0.0000 C   0  0
    4.3926   -3.5986    0.0000 C   0  0
    2.2406   -4.8547    0.0000 C   0  0
    1.5561   -6.0814    0.0000 N   0  0
    5.8199   -3.5986    0.0000 C   0  0
    4.3926   -8.5634    0.0000 C   0  0
    5.1031   -3.1865    0.0000 C   0  0
    6.5533   -3.1865    0.0000 N   0  0
    8.6134   -3.9219    0.0000 Br  0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 18 23  2  0
 21 24  1  0
  7 11  2  0
 13 19  1  0
 17 22  1  0
 21 23  1  0
M  CHG  2   3   1  25  -1
M  END
> <Source_Id>
C11161

> <Synonyms>
Ethidium bromide
 Homidium bromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethidium bromide

> <Canonical_Smiles>
[Br-].CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14

> <MMDid>
8142

> <Molecular_Formula>
C21H20BrN3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.0840596

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   -1.3917   -6.8000    0.0000 C   0  0
   -1.3917   -7.6292    0.0000 C   0  0
   -0.6713   -8.0458    0.0000 C   0  0
   -0.6713   -6.3875    0.0000 C   0  0
    0.0449   -6.8000    0.0000 C   0  0
    0.0413   -7.6292    0.0000 C   0  0
    0.7582   -8.0489    0.0000 C   0  0
    1.4786   -7.6353    0.0000 C   0  0
    1.4821   -6.8061    0.0000 C   0  0
    0.7653   -6.3906    0.0000 O   0  0
    2.2025   -6.3967    0.0000 C   0  0
    2.9172   -6.8141    0.0000 C   0  0
    2.9243   -5.1558    0.0000 C   0  0
    2.2039   -5.5694    0.0000 C   0  0
    3.6370   -5.5755    0.0000 C   0  0
    3.6333   -6.4041    0.0000 C   0  0
    4.3496   -6.8195    0.0000 O   0  0
    5.0696   -6.4104    0.0000 C   0  0  1  0  0  0
    5.0732   -5.5818    0.0000 C   0  0  2  0  0  0
    4.3569   -5.1623    0.0000 O   0  0
    5.7864   -6.8260    0.0000 C   0  0
    5.7794   -7.6540    0.0000 C   0  0
    6.4962   -8.0738    0.0000 C   0  0
    7.2167   -7.6603    0.0000 C   0  0
    7.2203   -6.8312    0.0000 C   0  0
    6.5035   -6.4155    0.0000 C   0  0
    2.9278   -4.3267    0.0000 O   0  0
   -2.1101   -6.3871    0.0000 O   0  0
   -0.6694   -8.8750    0.0000 O   0  0
    0.7547   -8.8780    0.0000 O   0  0
    7.9407   -6.4218    0.0000 O   0  0
    7.9335   -8.0801    0.0000 O   0  0
    5.7937   -5.1683    0.0000 C   0  0
    3.6440   -3.9172    0.0000 C   0  0
    6.5105   -5.5881    0.0000 O   0  0
    8.6576   -6.8375    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  1  0
 18 21  1  1
 10  5  1  0
  9 11  1  0
  1  2  2  0
  2  3  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  3  6  2  0
 13 27  1  0
 11 12  2  0
  1 28  1  0
 12 16  1  0
  3 29  1  0
 15 13  1  0
  7 30  2  0
 13 14  2  0
 25 31  1  0
 14 11  1  0
 24 32  1  0
  5  4  2  0
 19 33  1  6
  4  1  1  0
 27 34  1  0
  5  6  1  0
 33 35  1  0
  6  7  1  0
 31 36  1  0
M  END
> <Source_Id>
C11162

> <Synonyms>
5'-Methoxyhydnocarpin-D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Methoxyhydnocarpin-D

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H]2Oc3cc(cc(OC)c3O[C@@H]2CO)C4=CC(=O)c5c(O)cc(O)cc5O4

> <MMDid>
8143

> <Molecular_Formula>
C26H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.1213

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    3.9912  -12.3208    0.0000 C   0  0
    4.7074  -11.9083    0.0000 C   0  0
    4.7074  -11.0792    0.0000 C   0  0
    3.9912  -10.6625    0.0000 C   0  0
    3.2708  -11.9083    0.0000 C   0  0
    3.2708  -11.0792    0.0000 C   0  0
    2.5522  -10.6625    0.0000 C   0  0
    1.8377  -11.0792    0.0000 C   0  0
    1.8377  -11.9083    0.0000 C   0  0
    2.5522  -12.3208    0.0000 C   0  0
    5.4263  -10.6630    0.0000 N   0  0
    6.1412  -11.0747    0.0000 C   0  0
    6.1421  -11.8997    0.0000 N   0  0
    6.8553  -10.6615    0.0000 O   0  0
    6.8571  -12.3115    0.0000 C   0  0
    6.8548  -13.1330    0.0000 C   0  0
    7.5697  -13.5447    0.0000 C   0  0
    8.2837  -13.1315    0.0000 C   0  0
    8.2828  -12.3065    0.0000 C   0  0
    7.5679  -11.8947    0.0000 C   0  0
    6.1400  -13.5449    0.0000 O   0  0
    5.4258  -13.1318    0.0000 C   0  0
  3 11  1  0
  5  1  1  0
 11 12  1  0
  1  2  2  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
  3  4  2  0
 13 15  1  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 16 21  1  0
 10  5  1  0
 21 22  1  0
M  END
> <Source_Id>
C11163

> <Synonyms>
INF271

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
INF271

> <Canonical_Smiles>
COc1ccccc1NC(=O)Nc2ccc3ccccc3c2

> <MMDid>
8144

> <Molecular_Formula>
C18H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.121178

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    4.8338  -11.4310    0.0000 C   0  0
    4.1162  -11.0235    0.0000 C   0  0
    5.5488  -11.0481    0.0000 N   0  0
    4.8338  -12.2594    0.0000 C   0  0
    3.3977  -11.4400    0.0000 C   0  0
    6.2517  -11.4457    0.0000 N   0  0
    4.1162  -12.6711    0.0000 C   0  0
    3.3977  -12.2504    0.0000 C   0  0
    2.6692  -11.0391    0.0000 Cl  0  0
    6.9453  -11.0373    0.0000 C   0  0
    6.9561  -10.1981    0.0000 C   0  0
    7.6610  -11.4329    0.0000 C   0  0
    6.9603   -9.3628    0.0000 N   0  0
    8.4059  -11.8557    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 11 13  3  0
 12 14  3  0
  7  8  1  0
M  END
> <Source_Id>
C11164
CPD-7970

> <Synonyms>
CCCP
 Carbonyl cyanide m-chlorophenyl hydrazone
carbonylcyanide m-chlorophenylhydrazone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
CCCP

> <Canonical_Smiles>
Clc1cccc(NN=C(C#N)C#N)c1

> <MMDid>
8145

> <Molecular_Formula>
C9H5ClN4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.02027371

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
    5.0318  -12.5758    0.0000 C   0  0
    4.7750  -11.7917    0.0000 C   0  0  2  0  0  0
    5.4443  -11.3050    0.0000 S   0  0
    6.1135  -11.7917    0.0000 C   0  0
    5.8568  -12.5758    0.0000 C   0  0
    4.0605  -11.3792    0.0000 C   0  0
    3.3461  -11.7917    0.0000 C   0  0
    2.6316  -11.3792    0.0000 C   0  0
    1.9171  -11.7917    0.0000 C   0  0
    3.3461  -12.6167    0.0000 C   0  0
    4.8128  -10.9150    0.0000 C   0  0
    6.8985  -11.5378    0.0000 O   0  0
    6.3410  -13.2438    0.0000 C   0  0
    4.5477  -13.2438    0.0000 O   0  0
  6  7  2  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
  4  5  1  0
  7 10  1  0
  5  1  2  0
  2 11  1  6
  4 12  2  0
  2  6  1  0
  5 13  1  0
  1  2  1  0
  1 14  1  0
M  END
> <Source_Id>
C11165

> <Synonyms>
Thiolactomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiolactomycin

> <Canonical_Smiles>
C\C(=C/[C@@]1(C)SC(=O)C(=C1O)C)\C=C

> <MMDid>
8146

> <Molecular_Formula>
C11H14O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.071451

$$$$

  SciTegic01210910582D

 18 16  0  0  0  0            999 V2000
    7.7203  -11.0181    0.0000 Na  0  3
    7.8208  -12.8792    0.0000 C   0  0
    7.1146  -13.2875    0.0000 C   0  0
    6.4085  -12.8792    0.0000 C   0  0
    5.6982  -13.2875    0.0000 C   0  0
    4.9920  -12.8792    0.0000 C   0  0
    4.2859  -13.2875    0.0000 C   0  0
    3.5798  -12.8792    0.0000 C   0  0
    2.8695  -13.2875    0.0000 C   0  0
    2.1633  -12.8792    0.0000 C   0  0
    1.4572  -13.2875    0.0000 C   0  0
    0.7469  -12.8792    0.0000 C   0  0
    0.0408  -13.2875    0.0000 C   0  0
    8.6686  -13.3208    0.0000 O   0  0
    9.3867  -12.9266    0.0000 S   0  0
    9.9542  -13.5251    0.0000 O   0  0
   10.0542  -12.4169    0.0000 O   0  0
    8.9460  -12.2376    0.0000 O   0  5
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
 12 13  1  0
  6  7  1  0
  2 14  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
M  CHG  2   1   1  18  -1
M  END
> <Source_Id>
C11166
HMDB05004
D01045
DB00815

> <Synonyms>
SDS
 Sodium lauryl sulfate
Sodium lauryl sulfate
Sodium lauryl sulfate (JP15/NF)
Sodium lauryl sulfate

> <Source>
KEGG_Compound
HMDB
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
SDS

> <Canonical_Smiles>
[Na+].CCCCCCCCCCCCOS(=O)(=O)[O-]

> <MMDid>
8147

> <Molecular_Formula>
C12H25NaO4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.137126

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    5.0694  -11.4625    0.0000 C   0  0
    5.0694  -12.2875    0.0000 C   0  0
    5.7856  -12.7000    0.0000 N   0  0
    6.4976  -12.2875    0.0000 C   0  0
    6.4976  -11.4625    0.0000 C   0  0
    5.7856  -11.0500    0.0000 C   0  0
    4.3532  -12.7000    0.0000 C   0  0
    4.3532  -13.5250    0.0000 C   0  0
    5.0694  -13.9375    0.0000 C   0  0
    5.7814  -13.5250    0.0000 C   0  0
    2.9250  -12.7000    0.0000 C   0  0
    2.9250  -13.5250    0.0000 C   0  0
    3.6412  -13.9375    0.0000 C   0  0
    3.6412  -12.2875    0.0000 C   0  0
    5.7792  -10.2250    0.0000 O   0  0
    7.2083  -11.0458    0.0000 C   0  0
    7.9208  -11.4583    0.0000 C   0  0
    8.6333  -11.0417    0.0000 C   0  0
    7.9167  -12.2833    0.0000 C   0  0
    2.2083  -12.2875    0.0000 O   0  0
    2.2083  -13.9333    0.0000 O   0  0
    1.4917  -12.6958    0.0000 C   0  0
    1.4917  -13.5208    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  7 14  2  0
 14 11  1  0
  1  2  1  0
  6 15  2  0
  2  3  1  0
  5 16  1  0
  3  4  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  9 10  1  0
 11 20  1  0
 10  3  1  0
 12 21  1  0
  2  7  1  0
 20 22  1  0
  4  5  1  0
 21 23  1  0
M  END
> <Source_Id>
C11168
DB04844

> <Synonyms>
Tetrabenazine
Tetrabenazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tetrabenazine

> <Canonical_Smiles>
COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC

> <MMDid>
8148

> <Molecular_Formula>
C19H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.199094

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   25.1632  -16.7553    0.0000 C   0  0
   26.3503  -16.0571    0.0000 S   0  0
   25.1632  -18.1518    0.0000 C   0  0
   23.9064  -16.0571    0.0000 C   0  0
   27.5373  -16.7553    0.0000 N   0  0
   25.3727  -15.0796    0.0000 O   0  0
   27.3278  -15.0796    0.0000 O   0  0
   23.9064  -18.8501    0.0000 C   0  0
   22.7194  -16.7553    0.0000 C   0  0
   28.7941  -16.0571    0.0000 C   0  0
   22.7194  -18.1518    0.0000 C   0  0
   21.4626  -18.8501    0.0000 N   0  0
   29.9222  -16.8803    0.0000 S   0  0
   31.0536  -16.0618    0.0000 C   0  0
   30.6249  -14.7327    0.0000 C   0  0
   29.2284  -14.7298    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
  9 11  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 16  2  0
M  END
> <Source_Id>
C11169
D01047

> <Synonyms>
Sulfathiazole
Sulfathiazole (USP/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfathiazole

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)Nc2nccs2

> <MMDid>
8149

> <Molecular_Formula>
C9H9N3O2S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.013619

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   11.6634   -9.1334    0.0000 C   0  0  2  0  0  0
   11.6634  -10.5197    0.0000 C   0  0
   13.0497  -10.5197    0.0000 N   0  0
   13.0497   -9.1334    0.0000 C   0  0  2  0  0  0
   14.3667  -10.9355    0.0000 C   0  0  2  0  0  0
   15.1983   -9.8266    0.0000 C   0  0
   14.3667   -8.7176    0.0000 S   0  0
   16.1688  -10.7969    0.0000 C   0  0
   16.1688   -8.8561    0.0000 C   0  0
   14.8518  -12.3218    0.0000 C   0  0
   16.2380  -12.3218    0.0000 O   0  0
   14.0200  -13.4309    0.0000 O   0  0
   10.4851   -8.4402    0.0000 N   0  0
    9.3068   -9.1334    0.0000 C   0  0
   10.4851  -11.2129    0.0000 O   0  0
    9.3068  -10.5197    0.0000 O   0  0
    8.0592   -8.4402    0.0000 C   0  0
    6.8466   -9.1672    0.0000 S   0  0
    8.0355   -7.0150    0.0000 C   0  0
    9.2792   -6.2689    0.0000 C   0  0
    9.2555   -4.8464    0.0000 C   0  0
    8.0117   -4.1558    0.0000 C   0  0
    6.7679   -4.9018    0.0000 C   0  0
    6.7917   -6.3244    0.0000 C   0  0
    6.8466  -10.5680    0.0000 O   0  0
    6.8466   -7.7664    0.0000 O   0  0
    5.4458   -9.1672    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 18 25  2  0
 18 26  2  0
 18 27  1  0
M  END
> <Source_Id>
C11170

> <Synonyms>
Sulbenicillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulbenicillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O

> <MMDid>
8150

> <Molecular_Formula>
C16H18N2O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.055545

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    4.0182  -12.7060    0.0000 C   0  0  1  0  0  0
    3.3113  -13.1095    0.0000 C   0  0  1  0  0  0
    4.0286  -11.8991    0.0000 C   0  0  1  0  0  0
    5.4182  -12.7233    0.0000 C   0  0
    2.6148  -12.6957    0.0000 C   0  0  1  0  0  0
    3.3113  -13.9198    0.0000 C   0  0
    4.7320  -11.4991    0.0000 C   0  0  2  0  0  0
    3.3251  -11.4853    0.0000 C   0  0  2  0  0  0
    4.0217  -11.0853    0.0000 C   0  0
    5.4217  -11.9164    0.0000 C   0  0
    1.9079  -13.1026    0.0000 C   0  0  2  0  0  0
    2.6217  -11.8853    0.0000 C   0  0
    2.6079  -14.3198    0.0000 C   0  0
    4.7389  -10.6888    0.0000 C   0  0  1  0  0  0
    1.9044  -13.9129    0.0000 C   0  0  2  0  0  0
    1.2079  -12.6922    0.0000 C   0  0
    1.9010  -12.2888    0.0000 C   0  0
    5.4458  -10.2922    0.0000 C   0  0
    1.2079  -14.3198    0.0000 C   0  0
    0.5010  -13.1026    0.0000 C   0  0
    6.1527  -10.6922    0.0000 C   0  0
    0.5010  -13.9129    0.0000 C   0  0  1  0  0  0
    6.8527  -10.2888    0.0000 C   0  0
    7.5561  -10.6922    0.0000 O   0  5
    6.8527   -9.4750    0.0000 O   0  0
    3.3208  -10.6583    0.0000 O   0  0
    4.0208  -10.2750    0.0000 C   0  0
   -0.2167  -14.3208    0.0000 O   0  0
    9.8417  -12.6375    0.0000 Na  0  3
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 15 19  1  6
 16 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 20 22  1  0
  8 26  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
 14 27  1  6
  2  5  1  0
  2  6  1  6
 22 28  1  6
  3  7  1  0
M  CHG  2  24  -1  29   1
M  END
> <Source_Id>
C11171

> <Synonyms>
Sodium deoxycholate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium deoxycholate

> <Canonical_Smiles>
[Na+].C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
8151

> <Molecular_Formula>
C24H39NaO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.274605

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    2.4292   -1.4625    0.0000 N   0  0
    2.4292   -2.2875    0.0000 C   0  0
    3.1454   -2.7000    0.0000 N   0  0
    3.8574   -2.2875    0.0000 C   0  0
    3.8574   -1.4625    0.0000 N   0  0
    3.1454   -1.0500    0.0000 C   0  0
    3.1375   -0.2250    0.0000 Cl  0  0
    1.7125   -2.6958    0.0000 N   0  0
    4.5667   -2.7000    0.0000 N   0  0
    5.2792   -2.2833    0.0000 C   0  0
    5.9917   -2.6958    0.0000 C   0  0
    0.9958   -2.2833    0.0000 C   0  0
    0.2792   -2.6917    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  2  8  1  0
  2  3  1  0
  4  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  8 12  1  0
  6  1  1  0
 12 13  1  0
M  END
> <Source_Id>
C11172

> <Synonyms>
Simazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Simazine

> <Canonical_Smiles>
CCNc1nc(Cl)nc(NCC)n1

> <MMDid>
8152

> <Molecular_Formula>
C7H12ClN5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.07812271

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   10.9611   -7.4969    0.0000 C   0  0
   10.0023   -8.8351    0.0000 C   0  0
   11.3023   -8.2459    0.0000 C   0  0
   11.4637   -6.7972    0.0000 O   0  0
   10.8240   -8.9134    0.0000 C   0  0
   12.1233   -8.3237    0.0000 C   0  0
   11.1612   -9.6666    0.0000 C   0  0  2  0  0  0
   12.4606   -9.0726    0.0000 O   0  0
   11.9778   -9.7286    0.0000 C   0  0
   10.3061   -9.5715    0.0000 C   0  0
   11.5204  -10.4463    0.0000 O   0  0
   12.3417  -10.5414    0.0000 O   0  0
    9.7958  -10.2700    0.0000 C   0  0
    9.6610   -8.0819    0.0000 C   0  0
   10.1391   -7.4113    0.0000 N   0  0
    9.6504   -6.7483    0.0000 C   0  0
    8.8738   -7.8335    0.0000 C   0  0
    8.8683   -7.0116    0.0000 C   0  0
    8.1559   -6.6096    0.0000 C   0  0
    8.1670   -8.2493    0.0000 N   0  0
    7.4546   -7.8473    0.0000 C   0  0
    7.4450   -7.0279    0.0000 C   0  0
    6.7349   -6.6229    0.0000 C   0  0
    6.0301   -7.0373    0.0000 C   0  0
    6.0355   -7.8566    0.0000 C   0  0
    6.7457   -8.2616    0.0000 C   0  0
    5.3127   -6.6300    0.0000 O   0  0
    8.1485   -5.7846    0.0000 C   0  0
    7.4303   -5.3786    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  6
  7 11  1  1
  9 12  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10 13  1  0
  3  5  2  0
  8  9  1  0
 15  1  1  0
 24 27  1  0
 19 28  1  0
 14  2  2  0
 28 29  1  0
M  END
> <Source_Id>
C11173
DB05482

> <Synonyms>
SN-38
LE-SN38

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
SN-38

> <Canonical_Smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4

> <MMDid>
8153

> <Molecular_Formula>
C22H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.137223

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    8.0961   -5.6695    0.0000 O   0  0
    8.9208   -5.6939    0.0000 P   0  0
    9.7454   -5.7188    0.0000 O   0  0
    8.8917   -6.5184    0.0000 O   0  0
    8.9540   -4.8695    0.0000 O   0  0
    6.4503   -5.6195    0.0000 O   0  0
    7.2750   -5.6439    0.0000 P   0  0
    7.2459   -6.4684    0.0000 O   0  0
    7.3082   -4.8195    0.0000 O   0  0
    4.1711   -7.2445    0.0000 O   0  0
    4.9958   -7.2689    0.0000 P   0  0
    5.8204   -7.2938    0.0000 O   0  0
    4.9667   -8.0934    0.0000 O   0  0
    5.0290   -6.4445    0.0000 O   0  0
    1.9461   -5.5737    0.0000 O   0  0
    2.7708   -5.5980    0.0000 P   0  0
    3.5954   -5.6229    0.0000 O   0  0
    2.7417   -6.4225    0.0000 O   0  0
    2.8040   -4.7737    0.0000 O   0  0
    2.4248   -4.0862    0.0000 O   0  0
    1.5670   -3.2320    0.0000 O   0  0
    2.3916   -3.2564    0.0000 P   0  0
    3.2163   -3.2813    0.0000 O   0  0
    2.4248   -2.4320    0.0000 O   0  0
    6.8670   -3.2320    0.0000 O   0  0
    7.6916   -3.2564    0.0000 P   0  0
    8.5163   -3.2813    0.0000 O   0  0
    7.6626   -4.0809    0.0000 O   0  0
    7.7248   -2.4320    0.0000 O   0  0
    4.3083   -4.3833    0.0000 C   0  0  2  0  0  0
    4.3083   -5.2083    0.0000 C   0  0  2  0  0  0
    5.0245   -5.6208    0.0000 C   0  0  2  0  0  0
    5.7365   -5.2083    0.0000 C   0  0  2  0  0  0
    5.7365   -4.3833    0.0000 C   0  0  1  0  0  0
    5.0245   -3.9708    0.0000 C   0  0  1  0  0  0
    5.0256   -3.1458    0.0000 O   0  0
    5.0208   -2.3208    0.0000 P   0  0
    5.0167   -1.4958    0.0000 O   0  0
    5.8458   -2.3208    0.0000 O   0  0
    4.1958   -2.3167    0.0000 O   0  0
 11 12  1  0
 22 23  1  0
 22 20  2  0
  6  7  1  0
 22 24  1  0
 11 13  2  0
  7  1  1  0
 25 26  1  0
 11 14  1  0
 26 27  1  0
  2  4  2  0
 26 28  2  0
  7  8  2  0
 26 29  1  0
 15 16  1  0
 16 17  1  0
  7  9  1  0
 16 18  2  0
  2  5  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 25  1  1
 30 23  1  1
 16 19  1  0
 35 36  1  6
 32 14  1  6
 33  6  1  6
  2  3  1  0
 36 37  1  0
 10 11  1  0
 37 38  1  0
  1  2  1  0
 37 39  2  0
 21 22  1  0
 37 40  1  0
 31 17  1  6
M  END
> <Source_Id>
C11174

> <Synonyms>
1-Diphosinositol pentakisphosphate
 D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate)
 Diphospho-myo-inositol pentakisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Diphosinositol pentakisphosphate

> <Canonical_Smiles>
OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
8154

> <Molecular_Formula>
C6H19O27P7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
7

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.827714

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
    9.0472   -8.1997    0.0000 C   0  0
    9.7787   -7.7682    0.0000 C   0  0
    9.7703   -6.9167    0.0000 C   0  0
    9.0325   -6.5004    0.0000 C   0  0
    8.2968   -6.9320    0.0000 C   0  0
    8.3031   -7.7798    0.0000 C   0  0
    9.0559   -9.0557    0.0000 N   0  3
   10.5057   -6.4919    0.0000 N   0  3
    8.3224   -9.4908    0.0000 O   0  5
    9.7925   -9.4781    0.0000 O   0  0
   11.2465   -6.9143    0.0000 O   0  5
   10.4991   -5.6436    0.0000 O   0  0
    9.7628   -4.3102    0.0000 C   0  0  1  0  0  0
    9.0902   -3.9253    0.0000 N   0  0
    9.7732   -5.2290    0.0000 C   0  0
   10.4319   -3.9253    0.0000 C   0  0
    8.4211   -4.3102    0.0000 C   0  0
    9.0350   -5.6484    0.0000 S   0  0
   11.2328   -4.4902    0.0000 N   0  0
   10.4319   -3.1527    0.0000 O   0  0
    7.7520   -3.9253    0.0000 C   0  0
    8.4211   -5.0870    0.0000 O   0  0
   11.9846   -3.8288    0.0000 C   0  0
    7.0794   -4.3102    0.0000 C   0  0
   12.6538   -4.2095    0.0000 C   0  0
    6.4145   -3.9253    0.0000 C   0  0  1  0  0  0
   12.6538   -4.9862    0.0000 O   0  0
   13.3263   -3.8253    0.0000 O   0  0
    5.7419   -4.3102    0.0000 C   0  0
    6.4145   -3.1527    0.0000 N   0  0
    5.0728   -3.9219    0.0000 O   0  0
    5.7454   -5.0870    0.0000 O   0  0
  7 10  2  0
  6  1  1  0
  8 11  1  0
  1  7  1  0
  1  2  2  0
  8 12  2  0
  3  8  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  7  9  1  0
  5  6  2  0
 13 14  1  0
 13 15  1  6
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  1
 26 30  1  0
 29 31  1  0
 29 32  2  0
 18  4  1  0
M  CHG  4   7   1   8   1   9  -1  11  -1
M  END
> <Source_Id>
C11175

> <Synonyms>
S-(2,4-Dinitrophenyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2,4-Dinitrophenyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
8155

> <Molecular_Formula>
C16H19N5O10S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.085266

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   14.8171  -17.2917    0.0000 C   0  0
   14.8171  -16.4792    0.0000 C   0  0
   15.5208  -16.0708    0.0000 C   0  0
   16.2203  -16.4792    0.0000 C   0  0
   16.2203  -17.2917    0.0000 C   0  0
   15.5208  -17.6958    0.0000 C   0  0
   13.4249  -14.2709    0.0000 C   0  0
   13.4249  -13.4584    0.0000 C   0  0
   14.1286  -13.0500    0.0000 C   0  0
   14.1286  -14.6750    0.0000 C   0  0
   14.8323  -14.2709    0.0000 C   0  0
   14.8288  -13.4584    0.0000 C   0  0
   15.5290  -13.0469    0.0000 O   0  0
   15.5361  -14.6719    0.0000 C   0  0
   16.2363  -14.2648    0.0000 C   0  0
   16.2288  -13.4544    0.0000 C   0  0
   16.9294  -13.0407    0.0000 C   0  0
   17.6332  -13.4415    0.0000 C   0  0
   17.6407  -14.2519    0.0000 C   0  0
   16.9443  -14.6613    0.0000 C   0  0
   16.9208  -16.0708    0.0000 C   0  0
   17.6208  -16.4834    0.0000 O   0  0
   18.3249  -16.0750    0.0000 C   0  0
   19.0249  -16.4875    0.0000 C   0  0
   18.3416  -14.6625    0.0000 C   0  0
   18.3333  -13.0333    0.0000 N   0  3
   19.0333  -13.4459    0.0000 C   0  0
   19.7375  -13.0375    0.0000 C   0  0
   12.7167  -13.0541    0.0000 N   0  0
   12.0125  -13.4625    0.0000 C   0  0
   11.3041  -13.0583    0.0000 C   0  0
   12.7167  -14.6750    0.0000 C   0  0
   16.9167  -15.2583    0.0000 O   0  0
   18.7291  -11.3625    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14  3  1  0
  9 12  1  0
  4 21  1  0
 11 10  1  0
 21 22  1  0
 10  7  2  0
 22 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 19 25  1  0
  5  6  1  0
 18 26  2  0
  6  1  2  0
 26 27  1  0
 11 12  2  0
 27 28  1  0
 12 13  1  0
  8 29  1  0
 13 16  1  0
 29 30  1  0
 15 14  2  0
 30 31  1  0
 14 11  1  0
  7 32  1  0
 21 33  2  0
M  CHG  2  26   1  34  -1
M  END
> <Source_Id>
C11177

> <Synonyms>
Rhodamine 6G

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodamine 6G

> <Canonical_Smiles>
[Cl-].CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C

> <MMDid>
8156

> <Molecular_Formula>
C28H31ClN2O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.20232071

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   14.1667  -14.9209    0.0000 C   0  0
   14.1667  -14.0917    0.0000 C   0  0
   14.8870  -13.6751    0.0000 C   0  0
   14.8870  -15.3334    0.0000 C   0  0
   15.6032  -14.9209    0.0000 C   0  0
   15.5997  -14.0917    0.0000 C   0  0
   16.3166  -13.6721    0.0000 O   0  0
   16.3236  -15.3303    0.0000 N   0  3
   17.0404  -14.9148    0.0000 C   0  0
   17.0330  -14.0878    0.0000 C   0  0
   17.7460  -13.6658    0.0000 C   0  0
   18.4666  -14.0749    0.0000 C   0  0
   18.4740  -14.9019    0.0000 C   0  0
   17.7609  -15.3198    0.0000 C   0  0
   13.4500  -13.6793    0.0000 O   0  0
   19.1750  -13.6584    0.0000 O   0  0
   16.3271  -16.1595    0.0000 O   0  5
  7 10  1  0
  9  8  2  0
  8  5  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2  3  1  0
  2 15  1  0
  5  6  1  0
 12 16  2  0
  6  7  1  0
  8 17  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source_Id>
C11178

> <Synonyms>
Resazurin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Resazurin

> <Canonical_Smiles>
Oc1ccc2c(OC3=CC(=O)C=CC3=[N+]2[O-])c1

> <MMDid>
8157

> <Molecular_Formula>
C12H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.037509

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   13.3375  -15.4250    0.0000 C   0  0
   13.3375  -14.5959    0.0000 C   0  0
   14.0578  -14.1834    0.0000 C   0  0
   14.0578  -15.8417    0.0000 C   0  0
   14.7740  -15.4250    0.0000 C   0  0
   14.7705  -14.5959    0.0000 C   0  0
   15.4874  -14.1803    0.0000 O   0  0
   15.4945  -15.8386    0.0000 C   0  0
   16.2113  -15.4189    0.0000 C   0  0
   16.2038  -14.5919    0.0000 C   0  0
   16.9169  -14.1699    0.0000 C   0  0
   17.6374  -14.5790    0.0000 C   0  0
   17.6449  -15.4060    0.0000 C   0  0
   16.9318  -15.8238    0.0000 C   0  0
   12.6209  -14.1875    0.0000 N   0  0
   12.6167  -13.3583    0.0000 C   0  0
   11.9000  -14.6000    0.0000 C   0  0
   18.3459  -14.1625    0.0000 N   0  3
   18.3417  -13.3333    0.0000 C   0  0
   19.0625  -14.5834    0.0000 C   0  0
   20.3209  -14.2958    0.0000 Cl  0  5
  5  4  1  0
  4  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2  3  2  0
  2 15  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
  7 10  1  0
 12 18  2  0
  9  8  2  0
 18 19  1  0
  8  5  1  0
 18 20  1  0
  3  6  1  0
M  CHG  2  18   1  21  -1
M  END
> <Source_Id>
C11179

> <Synonyms>
Pyronine Y
 Pyronine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyronine Y

> <Canonical_Smiles>
[Cl-].CN(C)c1ccc2C=C3C=CC(=[N+](C)C)C=C3Oc2c1

> <MMDid>
8158

> <Molecular_Formula>
C17H19ClN2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.11859071

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    5.4167  -12.2458    0.0000 N   0  0
    5.4167  -11.4167    0.0000 C   0  0
    6.1371  -11.0042    0.0000 N   0  0
    6.8532  -11.4167    0.0000 C   0  0
    6.8532  -12.2458    0.0000 C   0  0
    6.1371  -12.6625    0.0000 C   0  0
    2.5542  -12.2416    0.0000 C   0  0
    2.5542  -11.4125    0.0000 C   0  0
    3.2746  -11.0000    0.0000 C   0  0
    3.9907  -11.4125    0.0000 C   0  0
    3.9907  -12.2416    0.0000 C   0  0
    3.2746  -12.6583    0.0000 C   0  0
    4.7042  -11.0000    0.0000 N   0  0
    6.1292  -13.4917    0.0000 C   0  0
    7.5667  -11.0042    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 10 13  1  0
 13  2  1  0
  6 14  1  0
  1  2  2  0
  4 15  1  0
M  END
> <Source_Id>
C11180

> <Synonyms>
Pyrimethanil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrimethanil

> <Canonical_Smiles>
Cc1cc(C)nc(Nc2ccccc2)n1

> <MMDid>
8159

> <Molecular_Formula>
C12H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.110947

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    1.6792   -4.7167    0.0000 C   0  0
    1.6792   -5.5417    0.0000 C   0  0
    2.3954   -5.9542    0.0000 C   0  0
    2.3954   -4.3042    0.0000 C   0  0
    3.1074   -4.7167    0.0000 C   0  0
    3.1038   -5.5417    0.0000 C   0  0
    3.8165   -5.9572    0.0000 N   0  0
    3.8236   -4.3072    0.0000 C   0  0
    4.5363   -4.7228    0.0000 C   0  0
    4.5288   -5.5456    0.0000 C   0  0
    5.2377   -5.9635    0.0000 C   0  0
    5.9540   -5.5585    0.0000 C   0  0
    5.9615   -4.7357    0.0000 C   0  0
    5.2526   -4.3178    0.0000 C   0  0
    0.9625   -5.9500    0.0000 N   0  0
    6.6625   -5.9708    0.0000 N   0  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
  2 15  1  0
  6  7  1  0
 12 16  1  0
M  END
> <Source_Id>
C11181
DB01123

> <Synonyms>
Proflavine
Proflavine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Proflavine

> <Canonical_Smiles>
Nc1ccc2cc3ccc(N)cc3nc2c1

> <MMDid>
8160

> <Molecular_Formula>
C13H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.095297

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
    2.2970  -11.7994    0.0000 C   0  0
    2.3015  -12.6285    0.0000 C   0  0
    3.0242  -13.0370    0.0000 C   0  0
    3.7339  -12.6206    0.0000 C   0  0
    3.7293  -11.7914    0.0000 C   0  0
    3.0108  -11.3787    0.0000 C   0  0
    1.5720  -11.3902    0.0000 Cl  0  0
    3.0348  -13.8601    0.0000 Cl  0  0
    4.4376  -11.3547    0.0000 Cl  0  0
    4.4598  -13.0183    0.0000 O   0  0
    5.1649  -12.5899    0.0000 C   0  0
    5.8884  -12.9863    0.0000 C   0  0
    6.5935  -12.5579    0.0000 N   0  0
    7.3170  -12.9543    0.0000 C   0  0
    8.0221  -12.5259    0.0000 O   0  0
    7.3355  -13.7791    0.0000 N   0  0
    6.6815  -14.2832    0.0000 C   0  0
    6.9540  -15.0620    0.0000 N   0  0
    7.7787  -15.0435    0.0000 C   0  0
    8.0161  -14.2533    0.0000 C   0  0
    6.5750  -11.7331    0.0000 C   0  0
    7.2801  -11.3047    0.0000 C   0  0
    7.2616  -10.4799    0.0000 C   0  0
  1  7  1  0
 11 12  1  0
  3  8  1  0
 12 13  1  0
  5  9  1  0
 13 14  1  0
  4 10  1  0
 14 15  2  0
  1  2  2  0
 14 16  1  0
 19 20  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 16  1  0
  6  1  1  0
 13 21  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
M  END
> <Source_Id>
C11182

> <Synonyms>
Prochloraz

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prochloraz

> <Canonical_Smiles>
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n2ccnc2

> <MMDid>
8161

> <Molecular_Formula>
C15H16Cl3N3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.03081013

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.5921   -6.0613    0.0000 C   0  0
    5.5921   -5.2337    0.0000 C   0  0
    4.8094   -6.3165    0.0000 N   0  0
    6.3094   -6.4717    0.0000 N   0  0
    4.8059   -4.9820    0.0000 N   0  0
    6.3094   -4.8234    0.0000 C   0  0
    4.3232   -5.6510    0.0000 C   0  0
    4.0921   -6.7406    0.0000 C   0  0
    7.0232   -6.0613    0.0000 C   0  0
    7.0232   -5.2337    0.0000 N   0  0
    6.3128   -3.9992    0.0000 O   0  0
    3.3783   -6.3268    0.0000 C   0  0
    7.7370   -6.4717    0.0000 N   0  0
    2.6645   -6.7406    0.0000 O   0  0
    1.9508   -6.3268    0.0000 C   0  0
    1.2355   -6.7380    0.0000 P   0  0
    0.4083   -6.7333    0.0000 O   0  0
    1.2208   -7.5625    0.0000 O   0  0
    1.2328   -5.9144    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
  5  7  2  0
  9 10  2  0
 15 16  1  0
  1  2  2  0
 16 17  1  0
  1  3  1  0
 16 18  1  0
  1  4  1  0
 16 19  2  0
M  END
> <Source_Id>
C11184

> <Synonyms>
PMEG
 9-((2-Phosphonylmethoxy)ethyl)guanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PMEG

> <Canonical_Smiles>
NC1=NC(=O)c2ncn(CCOCP(=O)(O)O)c2N1

> <MMDid>
8162

> <Molecular_Formula>
C8H12N5O5P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.057607

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    4.3963   -4.0489    0.0000 C   0  0
    4.3894   -4.8774    0.0000 C   0  0
    5.1050   -5.2960    0.0000 C   0  0
    5.8274   -4.8861    0.0000 C   0  0
    5.8306   -4.0557    0.0000 C   0  0
    5.1150   -3.6371    0.0000 C   0  0
    2.2351   -5.2811    0.0000 C   0  0
    2.9581   -4.8721    0.0000 C   0  0
    2.9616   -4.0400    0.0000 C   0  0
    2.2477   -3.6225    0.0000 C   0  0
    1.5282   -4.0335    0.0000 C   0  0
    1.5191   -4.8600    0.0000 C   0  0
    3.6821   -3.6337    0.0000 C   0  0
    3.6757   -2.8054    0.0000 C   0  0
    3.6714   -4.4628    0.0000 O   0  0
    4.3890   -2.3871    0.0000 C   0  0
    4.3826   -1.5588    0.0000 N   0  0
    3.6620   -1.1502    0.0000 C   0  0
    2.9479   -1.5699    0.0000 N   0  0
    2.9543   -2.3982    0.0000 C   0  0
    3.6698   -5.2893    0.0000 Cl  0  0
    6.5395   -5.3027    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
  4  5  2  0
  9 13  1  0
 13 14  1  0
  5  6  1  0
 13  1  1  0
  6  1  2  0
 13 15  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
  8  9  2  0
  8 21  1  0
  9 10  1  0
  4 22  1  0
M  END
> <Source_Id>
C11185

> <Synonyms>
Nuarimol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nuarimol

> <Canonical_Smiles>
OC(c1ccc(F)cc1)(c2cncnc2)c3ccccc3Cl

> <MMDid>
8163

> <Molecular_Formula>
C17H12ClFN2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.06221891

$$$$

  SciTegic01210910582D

 52 56  0  0  0  0            999 V2000
    6.8267   -4.3068    0.0000 C   0  0  1  0  0  0
    6.2440   -3.7198    0.0000 O   0  0
    7.6516   -4.3068    0.0000 C   0  0  2  0  0  0
    6.6129   -5.1074    0.0000 C   0  0
    5.5777   -4.3102    0.0000 C   0  0  1  0  0  0
    8.0592   -3.5888    0.0000 C   0  0
    8.2350   -4.8895    0.0000 C   0  0
    5.7880   -5.1074    0.0000 C   0  0
    4.8633   -3.8991    0.0000 C   0  0
    7.6447   -2.8742    0.0000 O   0  0
    8.8840   -3.5888    0.0000 O   0  0
    4.1522   -4.3137    0.0000 C   0  0  1  0  0  0
    8.0523   -2.1564    0.0000 C   0  0  1  0  0  0
    3.4376   -3.9026    0.0000 O   0  0
    4.1487   -5.1385    0.0000 C   0  0
    7.6344   -1.4384    0.0000 C   0  0
    8.8772   -2.1564    0.0000 C   0  0
    2.7266   -4.3171    0.0000 C   0  0
    6.8095   -1.4349    0.0000 C   0  0  2  0  0  0
    2.0155   -3.9060    0.0000 C   0  0  2  0  0  0
    2.7232   -5.1454    0.0000 O   0  0
    6.1363   -2.0115    0.0000 O   0  0
    6.5922   -0.6342    0.0000 C   0  0
    1.3052   -4.3240    0.0000 C   0  0  1  0  0  0
    2.0086   -3.0811    0.0000 C   0  0
    5.5501   -1.4280    0.0000 C   0  0  1  0  0  0
    5.7674   -0.6307    0.0000 C   0  0
    0.7148   -3.7371    0.0000 O   0  0
    1.0872   -5.1212    0.0000 C   0  0
    4.8357   -1.8357    0.0000 C   0  0  1  0  0  0
    0.0520   -4.3309    0.0000 C   0  0  2  0  0  0
    0.2624   -5.1212    0.0000 C   0  0
    4.1177   -1.4246    0.0000 C   0  0
    4.8322   -2.6605    0.0000 C   0  0
   -0.7694   -4.3275    0.0000 C   0  0
    3.3997   -1.8322    0.0000 O   0  0
    4.1142   -0.5962    0.0000 O   0  0
   -1.1728   -3.6129    0.0000 C   0  0  2  0  0  0
    2.6852   -1.4177    0.0000 C   0  0  2  0  0  0
   -0.7625   -2.9018    0.0000 O   0  0
   -1.9977   -3.6129    0.0000 C   0  0
    1.9500   -1.8115    0.0000 C   0  0
    2.6645   -0.5755    0.0000 C   0  0
   -1.1659   -2.1908    0.0000 C   0  0
    1.2355   -1.3970    0.0000 C   0  0  1  0  0  0
   -0.7522   -1.4763    0.0000 C   0  0  1  0  0  0
   -1.9908   -2.1908    0.0000 O   0  0
    0.6561   -2.0598    0.0000 O   0  0
    1.0596   -0.6411    0.0000 C   0  0
    0.0727   -1.4763    0.0000 C   0  0  2  0  0  0
   -1.1659   -0.7617    0.0000 C   0  0
    0.2348   -0.6342    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 13 17  1  1
 14 18  1  0
 19 16  1  6
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  6
 26 22  1  6
 23 27  1  0
 24 28  1  6
 24 29  1  0
 26 30  1  0
 31 28  1  6
 29 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  1  0
 33 36  1  0
 33 37  2  0
 35 38  1  0
 36 39  1  0
 38 40  1  0
 38 41  1  1
 39 42  1  0
 39 43  1  6
 40 44  1  0
 45 42  1  1
 44 46  1  0
 44 47  2  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 46 51  1  6
 49 52  1  0
  5  8  1  0
 26 27  1  0
 31 32  1  0
 50 48  1  1
 50 52  1  0
M  END
> <Source_Id>
C11186

> <Synonyms>
Nonactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nonactin

> <Canonical_Smiles>
C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]3CC[C@@H](O3)[C@@H](C)C(=O)O[C@H](C)C[C@H]4CC[C@H](O4)[C@H](C)C(=O)O[C@@H](C)C[C@@H]5CC[C@@H](O5)[C@@H](C)C(=O)O1

> <MMDid>
8164

> <Molecular_Formula>
C40H64O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.43978

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   11.9417   -7.3791    0.0000 C   0  0
   11.9417   -8.2083    0.0000 C   0  0
   12.6620   -8.6250    0.0000 C   0  0
   13.3782   -8.2083    0.0000 C   0  0
   13.3782   -7.3791    0.0000 C   0  0
   12.6620   -6.9666    0.0000 C   0  0
   14.0917   -6.9666    0.0000 N   0  0
   14.8083   -7.3750    0.0000 C   0  0
   15.5250   -6.9625    0.0000 N   0  0
   14.8042   -8.2041    0.0000 O   0  0
   15.5208   -6.1333    0.0000 C   0  0
   11.2250   -8.6208    0.0000 Cl  0  0
   12.6542   -9.4541    0.0000 Cl  0  0
   16.2402   -7.3737    0.0000 C   0  0
   16.9539   -6.9599    0.0000 C   0  0
   17.6692   -7.3710    0.0000 C   0  0
   18.3829   -6.9572    0.0000 C   0  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  8 10  2  0
  5  6  2  0
  9 11  1  0
  6  1  1  0
  2 12  1  0
  3 13  1  0
  5  7  1  0
  9 14  1  0
  1  2  2  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  2  3  1  0
 16 17  1  0
M  END
> <Source_Id>
C11188

> <Synonyms>
Neburon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neburon

> <Canonical_Smiles>
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1

> <MMDid>
8165

> <Molecular_Formula>
C12H16Cl2N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.06396842

$$$$

  SciTegic01210910582D

 34 39  0  0  0  0            999 V2000
    5.0427   -5.1003    0.0000 C   0  0
    5.0565   -3.4434    0.0000 C   0  0
    4.3239   -4.6611    0.0000 C   0  0
    4.3239   -3.8602    0.0000 C   0  0
    3.5418   -5.1003    0.0000 N   0  0
    2.7237   -4.6611    0.0000 C   0  0
    3.5418   -6.0163    0.0000 C   0  0
    1.9919   -5.1003    0.0000 C   0  0
    2.7699   -6.4658    0.0000 C   0  0
    1.9919   -6.0163    0.0000 N   0  0
    1.2526   -6.4947    0.0000 C   0  0
    6.5475   -3.6031    0.0000 N   0  0
    5.7862   -3.8602    0.0000 C   0  0
    5.7962   -4.6665    0.0000 C   0  0
    6.5646   -4.9045    0.0000 N   0  0
    7.0288   -4.2452    0.0000 C   0  0
    7.8309   -4.2331    0.0000 C   0  0
    8.2408   -4.9201    0.0000 C   0  0
    8.2200   -3.5249    0.0000 C   0  0
    9.0263   -3.5129    0.0000 C   0  0
   10.2208   -4.3531    0.0000 N   0  0
    9.4370   -4.2006    0.0000 C   0  0
    9.0490   -4.9044    0.0000 C   0  0
    9.5996   -5.4879    0.0000 N   0  0
   10.3247   -5.1455    0.0000 C   0  0
   11.0253   -5.5276    0.0000 C   0  0
   11.0421   -6.3272    0.0000 C   0  0
   11.7469   -6.7135    0.0000 C   0  0
   12.4304   -6.2974    0.0000 C   0  0
   12.4132   -5.4952    0.0000 C   0  0
   11.7084   -5.1089    0.0000 C   0  0
   13.1352   -6.6795    0.0000 O   0  0
   13.1524   -7.4817    0.0000 C   0  0
   13.8530   -7.8680    0.0000 C   0  0
 16 12  1  0
  3  5  1  0
 16 17  1  0
  5  6  1  0
  5  7  1  0
 17 18  2  0
 18 23  1  0
 20 19  2  0
 19 17  1  0
 20 22  1  0
  6  8  1  0
 22 23  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  3  4  1  0
  9 10  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 13 14  2  0
 25 26  1  0
 14  1  1  0
 13  2  1  0
  1  3  2  0
  2  4  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 12 13  1  0
 29 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
M  END
> <Source_Id>
C11189

> <Synonyms>
Hoechst 33342
 Hoe 33342

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hoechst 33342

> <Canonical_Smiles>
CCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6

> <MMDid>
8166

> <Molecular_Formula>
C27H28N6O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.232459

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   14.5921  -16.1375    0.0000 C   0  0
   14.5921  -15.3292    0.0000 C   0  0
   15.2916  -14.9208    0.0000 C   0  0
   15.9870  -15.3292    0.0000 C   0  0
   15.9870  -16.1375    0.0000 C   0  0
   15.2916  -16.5374    0.0000 C   0  0
   13.2082  -13.1292    0.0000 C   0  0
   13.2082  -12.3209    0.0000 C   0  0
   13.9078  -11.9166    0.0000 C   0  0
   13.9078  -13.5333    0.0000 C   0  0
   14.6073  -13.1292    0.0000 C   0  0
   14.6038  -12.3209    0.0000 C   0  0
   15.2998  -11.9135    0.0000 O   0  0
   15.3069  -13.5302    0.0000 C   0  0
   16.0030  -13.1231    0.0000 C   0  0
   15.9955  -12.3169    0.0000 C   0  0
   16.6919  -11.9073    0.0000 C   0  0
   17.3957  -12.3040    0.0000 C   0  0
   17.4032  -13.1102    0.0000 C   0  0
   16.7068  -13.5196    0.0000 C   0  0
   16.6833  -14.9208    0.0000 C   0  0
   17.3833  -15.3334    0.0000 O   0  0
   18.0832  -14.9250    0.0000 C   0  0
   18.0916  -11.8999    0.0000 N   0  3
   12.5000  -11.9207    0.0000 N   0  0
   16.6792  -14.1124    0.0000 O   0  0
   20.3458  -11.6500    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14  3  1  0
  9 12  1  0
  4 21  1  0
 11 10  1  0
 21 22  1  0
 10  7  2  0
 22 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 24  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 25  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 21 26  2  0
M  CHG  2  24   1  27  -1
M  END
> <Source_Id>
C11190

> <Synonyms>
Rhodamine 123

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodamine 123

> <Canonical_Smiles>
[Cl-].COC(=O)c1ccccc1C2=C3C=CC(=[NH2+])C=C3Oc4cc(N)ccc24

> <MMDid>
8167

> <Molecular_Formula>
C21H17ClN2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.09277071

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
    3.9776   -5.6941    0.0000 C   0  0
    3.2875   -5.2600    0.0000 C   0  0
    3.9776   -6.4788    0.0000 C   0  0
    4.6642   -5.2462    0.0000 C   0  0
    2.6009   -5.6941    0.0000 C   0  0
    3.2841   -4.4436    0.0000 C   0  0
    3.2875   -6.9211    0.0000 S   0  0
    4.6642   -6.9211    0.0000 C   0  0
    5.3612   -5.6941    0.0000 C   0  0
    2.6009   -6.4788    0.0000 C   0  0
    1.9100   -5.2462    0.0000 C   0  0
    3.9879   -4.0268    0.0000 C   0  0
    5.3612   -6.4788    0.0000 C   0  0
    6.0789   -5.2283    0.0000 C   0  0
    1.9591   -6.8997    0.0000 C   0  0
    1.2130   -5.6941    0.0000 C   0  0
    3.9845   -3.2070    0.0000 C   0  0
    6.8780   -4.7204    0.0000 F   0  0
    6.9408   -5.7576    0.0000 F   0  0
    6.0789   -4.3775    0.0000 F   0  0
    1.2130   -6.4263    0.0000 C   0  0
    4.6884   -2.7936    0.0000 N   0  0
    5.3999   -3.1995    0.0000 C   0  0
    4.6780   -1.9773    0.0000 C   0  0
    6.1038   -2.7902    0.0000 C   0  0
    5.3853   -1.5674    0.0000 C   0  0
    6.1003   -1.9738    0.0000 N   0  0
    6.7973   -1.5564    0.0000 C   0  0
    7.5053   -1.9669    0.0000 C   0  0
    8.2099   -1.5529    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 14 20  1  0
 15 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 10  1  0
  9 13  1  0
 16 21  1  0
 26 27  1  0
M  END
> <Source_Id>
C11191
D01044

> <Synonyms>
cis-(Z)-Flupenthixol
Flupentixol (INN)
 Flupenthixol
 Depixol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
cis-(Z)-Flupenthixol

> <Canonical_Smiles>
OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
8168

> <Molecular_Formula>
C23H25F3N2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1639686

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   19.7690  -19.5092    0.0000 C   0  0
   19.7690  -20.9145    0.0000 C   0  0
   20.9860  -21.6172    0.0000 C   0  0
   22.2031  -20.9145    0.0000 C   0  0
   22.2031  -19.5092    0.0000 C   0  0
   20.9860  -18.8065    0.0000 C   0  0
   23.4201  -21.6172    0.0000 C   0  0
   24.6371  -20.9145    0.0000 C   0  0
   24.6371  -19.5092    0.0000 C   0  0
   23.4201  -18.8065    0.0000 C   0  0
   23.4201  -17.4012    0.0000 O   0  0
   24.6392  -16.6974    0.0000 C   0  0
   25.8403  -17.3910    0.0000 C   0  0  1  0  0  0
   27.0316  -16.7032    0.0000 C   0  0
   28.2276  -17.3940    0.0000 N   0  0
   29.4215  -16.7047    0.0000 C   0  0
   30.6162  -17.3947    0.0000 C   0  0
   29.4217  -15.2934    0.0000 C   0  0
   25.8400  -18.7600    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13 19  1  1
M  END
> <Source_Id>
C11193

> <Synonyms>
R (+)-Propanolol
 R-(+)-Propranolol
 Dexpropranolol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R (+)-Propanolol

> <Canonical_Smiles>
CC(C)NC[C@@H](O)COc1cccc2ccccc12

> <MMDid>
8169

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910582D

 36 37  0  0  0  0            999 V2000
    2.0625  -12.9333    0.0000 N   0  3
    2.4964  -13.6417    0.0000 C   0  0
    3.3269  -13.6207    0.0000 C   0  0
    3.7197  -12.8934    0.0000 C   0  0
    3.2899  -12.1851    0.0000 C   0  0
    2.4630  -12.2040    0.0000 C   0  0
   -1.6608  -12.2142    0.0000 O   0  0
   -1.2496  -12.9335    0.0000 C   0  0
   -0.4189  -12.9342    0.0000 C   0  0
   -0.0031  -12.2176    0.0000 N   0  0
   -0.4184  -11.4982    0.0000 C   0  0
   -1.2455  -11.4954    0.0000 C   0  0
    0.0000  -10.7806    0.0000 C   0  0
   -0.0084  -13.6500    0.0000 C   0  0
    0.8250  -12.2167    0.0000 C   0  0
    1.2333  -11.4958    0.0000 O   0  0
    1.2333  -12.9333    0.0000 C   0  0
    4.5500  -12.8916    0.0000 C   0  0
    4.9625  -13.6068    0.0000 C   0  0
    5.7887  -13.6050    0.0000 C   0  0
    6.2023  -12.8880    0.0000 N   0  3
    5.7855  -12.1730    0.0000 C   0  0
    4.9594  -12.1748    0.0000 C   0  0
    7.0314  -12.8862    0.0000 C   0  0
    7.4375  -12.1625    0.0000 C   0  0
    7.0167  -11.4417    0.0000 O   0  0
    8.2667  -12.1625    0.0000 N   0  0
    8.6834  -12.8811    0.0000 C   0  0
    9.5125  -12.8811    0.0000 C   0  0
    9.9250  -12.1625    0.0000 O   0  0
    9.5125  -11.4439    0.0000 C   0  0
    8.6834  -11.4439    0.0000 C   0  0
    8.2583  -10.7208    0.0000 C   0  0
    8.2625  -13.5958    0.0000 C   0  0
    1.6792  -15.0041    0.0000 Cl  0  5
    6.0167  -15.1291    0.0000 Cl  0  5
 15 17  1  0
 17  1  1  0
  4 18  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
  9 10  1  0
 21 24  1  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 12  7  1  0
 25 27  1  0
  4  5  2  0
 11 13  1  0
  5  6  1  0
  9 14  1  0
  6  1  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 10 15  1  0
 32 33  1  0
 28 34  1  0
 15 16  2  0
M  CHG  4   1   1  21   1  35  -1  36  -1
M  END
> <Source_Id>
C11194

> <Synonyms>
Morfamquat

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morfamquat

> <Canonical_Smiles>
[Cl-].[Cl-].CC1COCC(C)N1C(=O)C[n+]2ccc(cc2)c3cc[n+](CC(=O)N4C(C)COCC4C)cc3

> <MMDid>
8170

> <Molecular_Formula>
C26H36Cl2N4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.21136142

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
   18.3866  -16.2805    0.0000 C   0  0
   18.3866  -17.6802    0.0000 C   0  0
   19.6028  -18.3837    0.0000 C   0  0
   19.6028  -15.5841    0.0000 C   0  0
   20.8119  -16.2805    0.0000 C   0  0
   20.8060  -17.6802    0.0000 C   0  0
   22.0163  -18.3888    0.0000 C   0  0
   22.0281  -15.5891    0.0000 C   0  0
   23.2313  -16.2908    0.0000 C   0  0
   23.2654  -17.6868    0.0000 C   0  0
   24.4692  -18.3994    0.0000 C   0  0
   25.6857  -17.7086    0.0000 C   0  0
   25.7217  -16.3126    0.0000 C   0  0
   24.4477  -15.6070    0.0000 C   0  0
   19.5895  -14.1841    0.0000 O   0  0
   22.0164  -14.1841    0.0000 O   0  0
   24.4130  -14.2052    0.0000 N   0  0
   19.5895  -19.7837    0.0000 O   0  0
   22.0491  -19.7837    0.0000 O   0  0
   24.5319  -19.7977    0.0000 N   0  0
   25.6930  -13.4946    0.0000 C   0  0
   26.9029  -14.1981    0.0000 C   0  0
   28.1128  -13.4875    0.0000 N   0  0
   29.3228  -14.1910    0.0000 C   0  0
   30.5327  -13.4807    0.0000 C   0  0
   31.7427  -14.1841    0.0000 O   0  0
   25.6720  -20.4942    0.0000 C   0  0
   26.8818  -19.7906    0.0000 C   0  0
   28.0917  -20.4871    0.0000 N   0  0
   29.3018  -19.7837    0.0000 C   0  0
   30.5116  -20.4801    0.0000 C   0  0
   31.7216  -19.7766    0.0000 O   0  0
  4 15  1  0
  6  7  1  0
  8 16  2  0
  7 10  1  0
 14 17  1  0
  9  8  1  0
  3 18  1  0
  8  5  1  0
  7 19  2  0
  5  4  2  0
 11 20  1  0
  4  1  1  0
 17 21  1  0
 21 22  1  0
  1  2  2  0
 22 23  1  0
  2  3  1  0
 23 24  1  0
  3  6  2  0
 24 25  1  0
  9 10  2  0
 25 26  1  0
 10 11  1  0
 20 27  1  0
 11 12  2  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
 13 14  2  0
 29 30  1  0
 14  9  1  0
 30 31  1  0
  5  6  1  0
 31 32  1  0
M  END
> <Source_Id>
C11195
DB01204

> <Synonyms>
Mitoxantrone
Mitoxantrone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mitoxantrone

> <Canonical_Smiles>
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <MMDid>
8171

> <Molecular_Formula>
C22H28N4O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.200886

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.6750   -6.6333    0.0000 N   0  0
    1.3875   -6.2167    0.0000 C   0  0
    1.3833   -5.3917    0.0000 O   0  0
    2.1000   -6.6292    0.0000 O   0  0
    2.8125   -6.2125    0.0000 N   0  0
    3.5250   -6.6250    0.0000 C   0  0
    3.5208   -7.4500    0.0000 C   0  0
    4.2375   -6.2083    0.0000 S   0  0
    4.9500   -6.6208    0.0000 C   0  0
   -0.0417   -6.2208    0.0000 C   0  0
  2  3  2  0
  5  6  2  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
  6  8  1  0
  8  9  1  0
  4  5  1  0
  1 10  1  0
M  END
> <Source_Id>
C11196

> <Synonyms>
Methomyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methomyl

> <Canonical_Smiles>
CNC(=O)O\N=C(/C)\SC

> <MMDid>
8172

> <Molecular_Formula>
C5H10N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.046299

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   26.0041  -18.8095    0.0000 C   0  0  2  0  0  0
   26.0041  -20.2083    0.0000 N   0  0
   27.1930  -20.9077    0.0000 C   0  0
   28.3822  -20.2083    0.0000 C   0  0
   28.3822  -18.8095    0.0000 C   0  0
   27.1930  -18.1100    0.0000 S   0  0
   24.6051  -18.8095    0.0000 C   0  0  1  0  0  0
   24.6051  -20.2083    0.0000 C   0  0
   23.3461  -18.1100    0.0000 N   0  0
   22.1572  -18.8095    0.0000 C   0  0
   22.1572  -20.2083    0.0000 O   0  0
   23.3461  -20.9077    0.0000 O   0  0
   20.9680  -18.1100    0.0000 C   0  0
   29.6412  -20.9077    0.0000 C   0  0
   19.7091  -18.8095    0.0000 C   0  0
   30.8303  -20.2083    0.0000 N   0  3
   18.6599  -17.9700    0.0000 N   0  0
   17.4709  -18.7396    0.0000 S   0  0
   17.8905  -20.1383    0.0000 C   0  0
   19.2893  -20.1383    0.0000 N   0  0
   20.9680  -16.7110    0.0000 N   0  0
   27.1930  -22.3067    0.0000 C   0  0
   28.3822  -23.0062    0.0000 O   0  5
   25.9341  -23.0062    0.0000 O   0  0
   17.0512  -21.2574    0.0000 N   0  0
   32.0458  -20.9101    0.0000 C   0  0
   33.2613  -20.2083    0.0000 C   0  0
   33.2613  -18.8048    0.0000 C   0  0
   32.0458  -18.1029    0.0000 C   0  0
   30.8303  -18.8048    0.0000 C   0  0
   31.7540  -16.7301    0.0000 C   0  0
   30.3581  -16.5834    0.0000 C   0  0
   29.7872  -17.8656    0.0000 C   0  0
   22.1986  -16.0066    0.0000 O   0  0
   22.1986  -14.6066    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 16 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
M  CHG  2  16   1  23  -1
M  END
> <Source_Id>
C11199

> <Synonyms>
Cefpirome
 HR 810

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefpirome

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)\c5nsc(N)n5

> <MMDid>
8173

> <Molecular_Formula>
C21H21N7O5S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.10456

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   17.3009  -14.8698    0.0000 C   0  0
   17.3057  -15.6991    0.0000 C   0  0
   18.0989  -15.9488    0.0000 C   0  0
   18.5836  -15.2751    0.0000 C   0  0
   18.0876  -14.6085    0.0000 C   0  0
   16.5964  -14.4453    0.0000 C   0  0
   16.5870  -16.1078    0.0000 N   0  0
   15.8780  -15.6782    0.0000 C   0  0
   15.8973  -14.8492    0.0000 N   0  0
   16.6156  -13.6163    0.0000 O   0  0
   15.1538  -16.0860    0.0000 O   0  0
   15.1840  -14.4323    0.0000 C   0  0
   15.1925  -13.6032    0.0000 C   0  0
   14.4781  -13.1792    0.0000 C   0  0
   13.7553  -13.5886    0.0000 C   0  0
   13.7468  -14.4177    0.0000 C   0  0
   14.4612  -14.8375    0.0000 C   0  0
  1  6  1  0
  6  9  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
  8 11  2  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  9 12  1  0
M  END
> <Source_Id>
C11200

> <Synonyms>
Lenacil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lenacil

> <Canonical_Smiles>
O=C1NC2=C(CCC2)C(=O)N1C3CCCCC3

> <MMDid>
8174

> <Molecular_Formula>
C13H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.136828

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
   19.0042  -14.7999    0.0000 Cl  0  5
   13.5380  -14.5060    0.0000 N   0  0
   13.5389  -16.1634    0.0000 C   0  0
   12.8230  -15.7450    0.0000 C   0  0
   12.1034  -16.1588    0.0000 C   0  0
   12.0982  -16.9854    0.0000 C   0  0
   12.8141  -17.4037    0.0000 C   0  0
   13.5352  -16.9956    0.0000 C   0  0
   12.8204  -14.9202    0.0000 N   0  0
   14.2600  -17.4142    0.0000 C   0  0
   14.9775  -17.0071    0.0000 N   0  0
   14.2604  -18.2426    0.0000 N   0  0
   13.5351  -13.6809    0.0000 N   0  0
   14.9726  -12.0187    0.0000 C   0  0
   14.2538  -12.4350    0.0000 C   0  0
   14.2543  -13.2657    0.0000 C   0  0
   14.9715  -13.6763    0.0000 C   0  0
   15.6920  -12.4372    0.0000 C   0  0
   15.6869  -13.2642    0.0000 C   0  0
   16.4010  -13.6801    0.0000 C   0  0
   17.1163  -13.2730    0.0000 N   0  3
   16.4113  -12.0260    0.0000 C   0  0
   17.1169  -12.4467    0.0000 C   0  0
   17.8347  -12.0397    0.0000 C   0  0
   17.8426  -11.2162    0.0000 C   0  0
   17.1370  -10.7997    0.0000 C   0  0
   16.4193  -11.2024    0.0000 C   0  0
   18.5619  -10.8043    0.0000 N   0  0
   17.8451  -13.6851    0.0000 C   0  0
   18.5653  -13.2753    0.0000 C   0  0
   16.4090  -14.5090    0.0000 C   0  0
   15.6984  -14.9301    0.0000 C   0  0
   15.7063  -15.7591    0.0000 C   0  0
   16.4287  -16.1646    0.0000 C   0  0
   17.1432  -15.7454    0.0000 C   0  0
   17.1353  -14.9164    0.0000 C   0  0
  8  3  1  0
  2  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 22 18  1  0
 14 15  2  0
 15 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 16 17  2  0
 25 28  1  0
 17 19  1  0
 21 29  1  0
 18 14  1  0
 29 30  1  0
 20 31  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 13  1  0
 13  2  1  0
M  CHG  2   1  -1  21   1
M  END
> <Source_Id>
C11201

> <Synonyms>
Isometamidium chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isometamidium chloride

> <Canonical_Smiles>
[Cl-].CC[n+]1c(c2ccccc2)c3cc(NN=Nc4cccc(c4)C(=N)N)ccc3c5ccc(N)cc15

> <MMDid>
8175

> <Molecular_Formula>
C28H26ClN7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.19382071

$$$$

  SciTegic01210910582D

 37 41  0  0  1  0            999 V2000
   19.9171  -13.3945    0.0000 C   0  0
   20.6399  -12.9819    0.0000 C   0  0
   21.3585  -13.3945    0.0000 N   0  0
   20.6399  -12.1486    0.0000 O   0  0
   15.5708  -14.1999    0.0000 N   0  0
   15.5742  -13.3667    0.0000 C   0  0  1  0  0  0
   16.2902  -14.6220    0.0000 C   0  0
   14.7376  -14.2033    0.0000 C   0  0
   14.7376  -13.3667    0.0000 C   0  0  1  0  0  0
   16.3005  -12.9514    0.0000 S   0  0
   17.0124  -14.2068    0.0000 C   0  0
   16.2867  -15.4586    0.0000 C   0  0
   14.1466  -14.7978    0.0000 O   0  0
   14.1466  -12.7755    0.0000 N   0  0
   17.0158  -13.3736    0.0000 C   0  0
   17.7352  -14.6323    0.0000 C   0  0
   17.0089  -15.8801    0.0000 O   0  0
   15.4064  -16.0482    0.0000 O   0  5
   13.3375  -12.9935    0.0000 C   0  0
   12.7430  -12.3948    0.0000 C   0  0
   13.1195  -13.8026    0.0000 O   0  0
   11.9270  -12.6094    0.0000 C   0  0
   12.9540  -11.5900    0.0000 N   0  0
   11.3359  -12.0182    0.0000 N   0  0
   11.5462  -13.3598    0.0000 N   0  0
   13.7589  -11.3720    0.0000 O   0  0
   10.5855  -12.4025    0.0000 C   0  0
   10.7165  -13.2246    0.0000 S   0  0
   14.4852  -11.7900    0.0000 C   0  0
   18.4652  -14.2169    0.0000 N   0  3
   19.1791  -14.6455    0.0000 C   0  0
   19.9133  -14.2300    0.0000 C   0  0
   19.1915  -12.9705    0.0000 C   0  0
   18.4697  -13.3819    0.0000 C   0  0
   19.2326  -14.0675    0.0000 C   0  0
   19.4027  -13.6001    0.0000 C   0  0
    9.8546  -12.0279    0.0000 N   0  0
  1  2  1  0
  2  4  2  0
  2  3  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  2  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 24 27  2  0
 25 28  1  0
 26 29  1  0
  8  9  1  0
 11 15  1  0
 27 28  1  0
 16 30  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
 30 31  1  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 34  1  0
 34 30  1  0
  6 10  1  1
  7 11  2  0
 30 35  1  0
  7 12  1  0
 35 36  1  0
  8 13  2  0
 36  1  1  0
  9 14  1  1
 27 37  1  0
M  CHG  2  18  -1  30   1
M  END
> <Source_Id>
C11202

> <Synonyms>
Cefclidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefclidin

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]34CCC(CC3)(CC4)C(=O)N)\c5nsc(N)n5

> <MMDid>
8176

> <Molecular_Formula>
C21H26N8O6S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.141674

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   25.4475  -19.5006    0.0000 C   0  0  2  0  0  0
   25.4475  -20.8930    0.0000 N   0  0
   26.6309  -21.5892    0.0000 C   0  0
   27.8145  -20.8930    0.0000 C   0  0
   27.8145  -19.5006    0.0000 C   0  0
   26.6309  -18.8044    0.0000 S   0  0
   24.0550  -19.5006    0.0000 C   0  0  1  0  0  0
   24.0550  -20.8930    0.0000 C   0  0
   22.8019  -18.8044    0.0000 N   0  0
   21.6185  -19.5006    0.0000 C   0  0
   21.6185  -20.8930    0.0000 O   0  0
   22.8019  -21.5892    0.0000 O   0  0
   20.4349  -18.8044    0.0000 C   0  0
   29.0676  -21.5892    0.0000 C   0  0
   19.1818  -19.5006    0.0000 C   0  0
   30.2512  -20.8930    0.0000 N   0  3
   18.1375  -18.6651    0.0000 N   0  0
   16.9540  -19.4310    0.0000 S   0  0
   17.3717  -20.8233    0.0000 C   0  0
   18.7639  -20.8233    0.0000 N   0  0
   20.4349  -17.4119    0.0000 N   0  0
   26.6309  -22.9815    0.0000 C   0  0
   27.8145  -23.6778    0.0000 O   0  5
   25.3778  -23.6778    0.0000 O   0  0
   16.5363  -21.9372    0.0000 N   0  0
   31.3948  -21.6916    0.0000 C   0  0
   32.5089  -20.8534    0.0000 N   0  0
   32.0560  -19.5349    0.0000 C   0  0
   30.6621  -19.5582    0.0000 C   0  0
   31.3948  -23.0836    0.0000 C   0  0
   32.5886  -23.7737    0.0000 C   0  0
   33.8255  -23.0606    0.0000 C   0  0
   33.8255  -21.6685    0.0000 N   0  0
   21.6791  -16.7003    0.0000 O   0  0
   21.6791  -15.3033    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 16 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 16 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 27  1  0
 21 34  1  0
 34 35  1  0
M  CHG  2  16   1  23  -1
M  END
> <Source_Id>
C11203

> <Synonyms>
Cefozopran
 SCE 2787

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefozopran

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)\c5nsc(N)n5

> <MMDid>
8177

> <Molecular_Formula>
C19H17N9O5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.079408

$$$$

  SciTegic01210910582D

 17 15  0  0  0  0            999 V2000
   -0.7834  -11.9625    0.0000 N   0  0
   -0.0667  -12.3750    0.0000 C   0  0
    0.6500  -11.9583    0.0000 C   0  0
    1.3625  -12.3708    0.0000 C   0  0
    2.0791  -11.9541    0.0000 C   0  0
    2.7958  -12.3666    0.0000 C   0  0
    3.5125  -11.9500    0.0000 C   0  0
    4.2291  -12.3625    0.0000 N   0  0
    4.9458  -11.9458    0.0000 C   0  0
    4.2250  -13.1917    0.0000 C   0  0
   -0.7875  -11.1334    0.0000 C   0  0
   -1.5041  -12.3708    0.0000 C   0  0
    7.5167  -12.2958    0.0000 Br  0  0
    8.2333  -11.8792    0.0000 C   0  0
    8.9500  -12.2917    0.0000 C   0  0
    9.6667  -11.8750    0.0000 C   0  0
   10.3792  -12.2875    0.0000 Br  0  0
  3  4  1  0
  8 10  1  0
  1 11  1  0
  4  5  1  0
  1 12  1  0
  1  2  1  0
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  STY  3   1 SRU   2 MOD   3 MOD
M  SLB  3   1   1   2   2   3   3
M  SCN  3   1 HT    2 HT    3 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  2  16  17
M  SDI   1  4   -3.4900  -14.2400   -3.4900  -10.0700
M  SDI   1  4   12.0600  -10.0700   12.0600  -14.2400
M  SAL   2 12   1   2   3   4   5   6   7   8   9  10  11  12
M  SDI   2  4   -2.6100  -13.6300   -2.6100  -10.6800
M  SDI   2  4    5.9200  -10.6800    5.9200  -13.6300
M  SAL   3  5  13  14  15  16  17
M  SDI   3  4    6.8200  -12.9000    6.8200  -11.4200
M  SDI   3  4   10.9400  -11.4200   10.9400  -12.9000
M  END
> <Source_Id>
C11205

> <Synonyms>
Hexadimethrine bromide
 Polybrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexadimethrine bromide

> <Canonical_Smiles>
CN(C)CCCCCCN(C)C.BrCCCBr

> <MMDid>
8178

> <Molecular_Formula>
C13H30Br2N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.0775732

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   -0.0333   -3.4625    0.0000 C   0  0
   -0.0333   -4.2875    0.0000 C   0  0
    0.6829   -4.7000    0.0000 C   0  0
    1.3949   -4.2875    0.0000 C   0  0
    1.3949   -3.4625    0.0000 C   0  0
    0.6829   -3.0500    0.0000 C   0  0
    0.6750   -2.2250    0.0000 O   0  0
    0.6750   -5.5250    0.0000 N   0  0
    1.3875   -5.9375    0.0000 C   0  0
    3.8500   -3.5042    0.0000 C   0  0
    3.8500   -4.3292    0.0000 C   0  0
    4.5662   -4.7417    0.0000 C   0  0
    5.2782   -4.3292    0.0000 C   0  0
    5.2782   -3.5042    0.0000 C   0  0
    4.5662   -3.0917    0.0000 C   0  0
    4.5583   -2.2667    0.0000 O   0  0
    4.5583   -5.5667    0.0000 N   0  0
    5.2708   -5.9792    0.0000 C   0  0
    8.7708   -4.0875    0.0000 S   0  0
    8.7667   -3.2625    0.0000 O   0  0
    7.9458   -4.0875    0.0000 O   0  0
    9.5958   -4.0875    0.0000 O   0  0
    8.7667   -4.9125    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
  6  7  1  0
 12 17  1  0
 17 18  1  0
  3  8  1  0
 19 20  2  0
  8  9  1  0
 19 21  2  0
  1  2  2  0
 19 22  1  0
  2  3  1  0
 19 23  1  0
M  END
> <Source_Id>
C11206

> <Synonyms>
p-Methylaminophenol sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Methylaminophenol sulfate

> <Canonical_Smiles>
CNc1ccc(O)cc1.CNc2ccc(O)cc2.OS(=O)(=O)O

> <MMDid>
8179

> <Molecular_Formula>
C14H20N2O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.104209

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    5.6167   -8.8958    0.0000 N   0  0
    5.5988   -8.0709    0.0000 C   0  0
    6.3828   -7.8012    0.0000 C   0  0
    6.8796   -8.4599    0.0000 N   0  0
    6.4049   -9.1396    0.0000 C   0  0
    5.6042  -11.3708    0.0000 C   0  0
    5.6042  -12.1958    0.0000 C   0  0
    4.8880  -12.6083    0.0000 C   0  0
    4.1760  -12.1958    0.0000 C   0  0
    4.1760  -11.3708    0.0000 C   0  0
    4.8880  -10.9583    0.0000 C   0  0
    4.8958  -10.1333    0.0000 C   0  0
    4.0708  -10.1333    0.0000 C   0  0
    4.9000   -9.3083    0.0000 C   0  0
    5.7208  -10.1333    0.0000 C   0  0
    6.1375  -10.8458    0.0000 C   0  0
    6.9625  -10.8416    0.0000 C   0  0
    7.5500  -11.4250    0.0000 C   0  0
    3.2458  -10.1333    0.0000 N   0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  5  2  0
 11 12  1  0
 12 13  1  0
  1  2  1  0
 12 14  1  0
 14  1  1  0
  2  3  2  0
 12 15  1  0
  3  4  1  0
 15 16  1  0
  5  1  1  0
 16 17  1  0
  6  7  2  0
 17 18  1  0
  7  8  1  0
 13 19  3  0
M  END
> <Source_Id>
C11207

> <Synonyms>
Fenapanil
 Phenapronil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenapanil

> <Canonical_Smiles>
CCCCC(Cn1ccnc1)(C#N)c2ccccc2

> <MMDid>
8180

> <Molecular_Formula>
C16H19N3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.157897

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   17.5379   -6.9316    0.0000 N   0  0
   17.7539   -7.7276    0.0000 C   0  0
   18.6184   -7.7708    0.0000 N   0  0
   18.8706   -7.0014    0.0000 C   0  0
   18.2296   -6.4854    0.0000 C   0  0
   15.3737   -5.7185    0.0000 C   0  0
   15.3848   -6.5477    0.0000 C   0  0
   16.1106   -6.9505    0.0000 C   0  0
   16.8212   -6.5285    0.0000 C   0  0
   16.8101   -5.6994    0.0000 C   0  0
   16.0886   -5.2923    0.0000 C   0  0
   16.0832   -4.4552    0.0000 Cl  0  0
   14.6623   -6.9574    0.0000 Cl  0  0
   17.2304   -8.3727    0.0000 O   0  0
   18.2730   -5.6573    0.0000 O   0  0
   19.3333   -8.1833    0.0000 C   0  0
   20.0500   -7.7667    0.0000 N   0  0
   20.7625   -8.1833    0.0000 C   0  0
   21.4792   -7.7667    0.0000 C   0  0
   20.7625   -9.0125    0.0000 C   0  0
   19.3347   -9.0125    0.0000 O   0  0
 11 12  1  0
  7 13  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  1  1  0
  2  3  1  0
  2 14  2  0
  3  4  1  0
  5 15  2  0
  4  5  1  0
  3 16  1  0
  5  1  1  0
 16 17  1  0
 17 18  1  0
  1  2  1  0
 18 19  1  0
 10 11  2  0
 18 20  1  0
 11  6  1  0
 16 21  2  0
M  END
> <Source_Id>
C11208

> <Synonyms>
Rovrol
 Iprodione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rovrol

> <Canonical_Smiles>
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2

> <MMDid>
8181

> <Molecular_Formula>
C13H13Cl2N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.03339742

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   25.3982  -18.8199    0.0000 C   0  0  2  0  0  0
   25.3982  -20.2193    0.0000 N   0  0
   26.5877  -20.9191    0.0000 C   0  0
   27.7772  -20.2193    0.0000 C   0  0
   27.7772  -18.8199    0.0000 C   0  0
   26.5877  -18.1201    0.0000 S   0  0
   23.9987  -18.8199    0.0000 C   0  0  1  0  0  0
   23.9987  -20.2193    0.0000 C   0  0
   22.7391  -18.1201    0.0000 N   0  0
   21.5497  -18.8199    0.0000 C   0  0
   21.5497  -20.2193    0.0000 O   0  0
   22.7391  -20.9191    0.0000 O   0  0
   20.3601  -18.1201    0.0000 C   0  0
   29.0368  -20.9191    0.0000 C   0  0
   19.1005  -18.8199    0.0000 C   0  0
   30.2264  -20.2193    0.0000 N   0  0
   18.0510  -17.9801    0.0000 C   0  0
   16.8615  -18.7499    0.0000 S   0  0
   17.2814  -20.1493    0.0000 C   0  0
   18.6807  -20.1493    0.0000 N   0  0
   20.3601  -16.7206    0.0000 N   0  0
   26.5877  -22.3185    0.0000 C   0  0
   27.7772  -23.0183    0.0000 O   0  0
   25.3282  -23.0183    0.0000 O   0  0
   16.4417  -21.2688    0.0000 N   0  0
   31.3758  -21.0220    0.0000 N   0  0
   32.4954  -20.1796    0.0000 C   0  0
   32.0403  -18.8544    0.0000 C   0  0
   30.6393  -18.8778    0.0000 C   0  0
   33.8287  -20.5881    0.0000 N   0  0
   31.3305  -22.4163    0.0000 C   0  0
   32.5320  -23.0822    0.0000 C   0  0
   33.7373  -22.3577    0.0000 O   0  0
   21.5719  -16.0275    0.0000 O   0  0
   22.7557  -16.7175    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 16 29  1  0
 27 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
M  END
> <Source_Id>
C11210

> <Synonyms>
Cefoselis

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefoselis

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=N)N3CCO)\c4csc(N)n4

> <MMDid>
8182

> <Molecular_Formula>
C19H22N8O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.110374

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
    4.4167   -9.9500    0.0000 S   0  0
    4.4167  -10.7500    0.0000 C   0  0
    5.1120  -11.1500    0.0000 C   0  0
    5.8032  -10.7500    0.0000 S   0  0
    5.8032   -9.9500    0.0000 C   0  0
    5.1120   -9.5458    0.0000 C   0  0
    5.0964  -12.5792    0.0000 C   0  0
    4.4075  -12.9793    0.0000 C   0  0
    4.4086  -13.7793    0.0000 C   0  0
    5.1022  -14.1805    0.0000 N   0  0
    5.7947  -13.7775    0.0000 C   0  0
    5.7937  -12.9775    0.0000 C   0  0
    6.4815  -12.5748    0.0000 C   0  0
    6.4847  -14.1766    0.0000 C   0  0
    3.7196  -14.1802    0.0000 C   0  0
    3.7177  -12.5799    0.0000 C   0  0
    7.1726  -12.9720    0.0000 O   0  0
    6.4784  -11.7789    0.0000 O   0  0
    3.7336  -11.1549    0.0000 C   0  0
    3.0286  -12.9806    0.0000 O   0  0
    3.7170  -11.7841    0.0000 O   0  0
    7.8863  -12.5581    0.0000 C   0  0
    8.6015  -12.9692    0.0000 C   0  0
    8.6015  -13.7914    0.0000 C   0  0
    9.3167  -14.2025    0.0000 C   0  0
   10.0304  -13.7886    0.0000 N   0  0
   10.0288  -12.9636    0.0000 C   0  0
    9.3135  -12.5525    0.0000 C   0  0
    2.3129  -12.5703    0.0000 C   0  0
    1.5997  -12.9850    0.0000 C   0  0
    0.8876  -12.5720    0.0000 C   0  0
    0.1744  -12.9867    0.0000 C   0  0
    0.1770  -13.8117    0.0000 N   0  0
    0.8927  -14.2220    0.0000 C   0  0
    1.6059  -13.8073    0.0000 C   0  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
 12 13  1  0
  5  6  1  0
 11 14  1  0
 17 22  1  0
  6  1  1  0
 22 23  1  0
  9 15  1  0
  8 16  1  0
  3  7  1  0
 13 17  1  0
  2 19  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
 13 18  2  0
 20 29  1  0
 16 20  1  0
 29 30  1  0
  1  2  1  0
 16 21  2  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <Source_Id>
C11212

> <Synonyms>
NIK250

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NIK250

> <Canonical_Smiles>
CC1=C(C(C2=C(C)SCCS2)C(=C(C)N1)C(=O)OCc3ccncc3)C(=O)OCc4ccncc4

> <MMDid>
8183

> <Molecular_Formula>
C26H27N3O4S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.144299

$$$$

  SciTegic01210910582D

 86 86  0  0  1  0            999 V2000
   33.2148  -23.2019    0.0000 C   0  0  1  0  0  0
   30.9880  -23.1894    0.0000 N   0  0
   29.8740  -23.8358    0.0000 C   0  0  1  0  0  0
   29.8698  -26.5205    0.0000 C   0  0
   30.9790  -27.1727    0.0000 C   0  0
   28.7647  -23.1836    0.0000 C   0  0
   28.7601  -22.1109    0.0000 O   0  0
   27.6509  -23.8231    0.0000 N   0  0
   26.5414  -23.1711    0.0000 C   0  0  2  0  0  0
   25.4276  -23.8104    0.0000 C   0  0
   25.4232  -25.0949    0.0000 O   0  0
   24.3181  -23.1582    0.0000 N   0  0
   23.2043  -23.7977    0.0000 C   0  0  2  0  0  0
   22.0949  -23.1455    0.0000 C   0  0
   22.1417  -21.8612    0.0000 O   0  0
   20.9810  -23.7850    0.0000 N   0  0
   32.0977  -23.8417    0.0000 C   0  0
   32.1639  -25.1264    0.0000 O   0  0
   23.1958  -25.0822    0.0000 C   0  0
   26.5188  -26.4882    0.0000 C   0  0
   27.6424  -25.1078    0.0000 C   0  0
   28.7477  -27.1567    0.0000 C   0  0
   25.4029  -27.1285    0.0000 C   0  0
   24.2894  -26.4704    0.0000 C   0  0
   25.3929  -28.4130    0.0000 C   0  0
   18.8509  -22.8149    0.0000 C   0  0
   33.2064  -21.9105    0.0000 N   0  0
   34.3137  -21.2610    0.0000 C   0  0
   35.4363  -21.8961    0.0000 O   0  0
   32.0907  -21.2754    0.0000 C   0  0
   34.3259  -18.1907    0.0000 C   0  0
   19.9124  -17.9582    0.0000 C   0  0  1  0  0  0
   22.1393  -17.9509    0.0000 N   0  0
   23.2473  -17.3014    0.0000 C   0  0  1  0  0  0
   23.2402  -15.3169    0.0000 C   0  0
   22.1252  -14.6745    0.0000 C   0  0
   24.3626  -17.9438    0.0000 C   0  0
   24.3696  -19.0096    0.0000 O   0  0
   25.4706  -17.2943    0.0000 N   0  0
   26.5788  -17.9366    0.0000 C   0  0  2  0  0  0
   27.6939  -17.2873    0.0000 C   0  0
   27.6868  -16.0028    0.0000 O   0  0
   28.8021  -17.9297    0.0000 N   0  0
   29.9172  -17.2802    0.0000 C   0  0  2  0  0  0
   31.0254  -17.9226    0.0000 C   0  0
   30.9971  -19.2142    0.0000 O   0  0
   32.1405  -17.2731    0.0000 N   0  0
   21.0169  -17.3153    0.0000 C   0  0
   21.0089  -16.0308    0.0000 O   0  0
   29.9142  -15.4357    0.0000 C   0  0
   18.7919  -17.3194    0.0000 N   0  0
   17.6825  -17.9649    0.0000 C   0  0
   32.1327  -15.9886    0.0000 C   0  0
   31.0240  -14.7908    0.0000 C   0  0
   26.5788  -13.5259    0.0000 C   0  0
   25.4567  -12.8897    0.0000 O   0  0
   27.6878  -12.8794    0.0000 C   0  0  2  0  0  0
   28.8087  -13.5173    0.0000 C   0  0
   27.7527  -11.5877    0.0000 C   0  0
   26.6388  -10.9498    0.0000 C   0  0
   26.7037   -9.6651    0.0000 C   0  0
   25.5828   -9.0271    0.0000 C   0  0
   25.4676  -16.0098    0.0000 C   0  0
   28.8013  -14.7961    0.0000 C   0  0
   24.3565  -14.6708    0.0000 C   0  0
   22.1400  -19.2354    0.0000 C   0  0
   19.8948  -14.7782    0.0000 C   0  0
   18.7780  -14.1381    0.0000 C   0  0
   18.7675  -12.8535    0.0000 C   0  0
   17.6649  -14.7896    0.0000 C   0  0
   18.7880  -16.0277    0.0000 C   0  0
   16.5620  -17.3261    0.0000 O   0  0
   17.6864  -19.2496    0.0000 C   0  0  2  0  0  0
   16.5699  -19.8953    0.0000 C   0  0
   15.4565  -19.2564    0.0000 C   0  0
   15.4525  -17.9719    0.0000 C   0  0
   14.3399  -19.9021    0.0000 C   0  0
   34.3264  -23.8438    0.0000 C   0  0
   34.3269  -25.5554    0.0000 C   0  0
   35.4456  -26.1974    0.0000 C   0  0
   33.2157  -26.1981    0.0000 C   0  0
   17.6775  -23.3120    0.0000 O   0  0
   18.7999  -19.8955    0.0000 N   0  0
   19.6949  -23.7960    0.0000 C   0  0  1  0  0  0
   19.0907  -24.9289    0.0000 C   0  0
   19.9196  -19.2481    0.0000 C   0  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 23 24  1  0
 33 48  1  0
  6  7  2  0
 48 49  2  0
 47 31  1  0
 23 25  1  0
 44 50  1  1
 48 32  1  0
  6  8  1  0
 32 51  1  0
  8  9  1  0
 51 52  1  0
  1 27  1  0
 47 53  1  0
  9 10  1  0
 50 54  1  0
 27 28  1  0
 40 55  1  6
 10 11  2  0
 55 56  2  0
 28 29  2  0
 55 57  1  0
 10 12  1  0
 57 58  1  1
 27 30  1  0
 57 59  1  0
 12 13  1  0
 59 60  1  0
 60 61  2  0
  2 17  1  0
 61 62  1  0
 13 14  1  0
 39 63  1  0
 17 18  2  0
 50 64  1  0
 14 15  2  0
 35 65  1  0
 13 19  1  1
 33 66  1  0
 17  1  1  0
 32 67  1  6
 14 16  1  0
 67 68  1  0
  9 20  1  6
 68 69  1  0
  2  3  1  0
 68 70  1  0
  8 21  1  0
 51 71  1  0
  3  4  1  1
 52 72  2  0
  4 22  1  0
 52 73  1  0
  4  5  1  0
 73 74  1  1
 20 23  1  0
 74 75  1  0
  3  6  1  0
 75 76  1  0
 44 45  1  0
 75 77  1  0
 28 31  1  0
 45 46  2  0
  1 78  1  1
 45 47  1  0
 78 79  1  0
 33 34  1  0
 79 80  1  0
 34 35  1  1
 79 81  1  0
 35 36  1  0
 26 82  2  0
 34 37  1  0
 73 83  1  0
 83 26  1  0
 37 38  2  0
 16 84  1  0
 84 26  1  0
 37 39  1  0
 84 85  1  6
 39 40  1  0
 83 86  1  0
M  END
> <Source_Id>
C11213

> <Synonyms>
SDZ PSC 833
 Valspodar
 3'-Keto-bmt(1)-val(2)-cyclosporin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SDZ PSC 833

> <Canonical_Smiles>
C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C
@@H](NC1=O)C(C)C)C(C)C

> <MMDid>
8184

> <Molecular_Formula>
C63H111N11O12

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1213.841369

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   14.3833   -8.0833    0.0000 N   0  0
   15.1000   -8.4958    0.0000 N   0  0
   15.8167   -8.0792    0.0000 C   0  0
   16.5333   -8.4917    0.0000 N   0  0
   17.2500   -8.0750    0.0000 N   0  0
   15.8149   -7.2500    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  3  6  2  0
M  END
> <Source_Id>
C11214

> <Synonyms>
Thiocarbohydrazide
 1,3-Diamino-2-thiourea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiocarbohydrazide

> <Canonical_Smiles>
NNC(=S)NN

> <MMDid>
8185

> <Molecular_Formula>
CH6N4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.031317

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    4.0962  -12.3700    0.0000 O   0  5
    3.2712  -12.3633    0.0000 As  0  0
    2.4462  -12.3565    0.0000 O   0  0
    3.2686  -13.1883    0.0000 O   0  5
    3.2738  -11.5383    0.0000 O   0  5
  2  4  1  0
  2  5  1  0
  1  2  1  0
  2  3  2  0
M  CHG  3   1  -1   4  -1   5  -1
M  END
> <Source_Id>
C11215

> <Synonyms>
Arsenate ion
 Arsenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arsenate ion

> <Canonical_Smiles>
[O-][As](=O)([O-])[O-]

> <MMDid>
8186

> <Molecular_Formula>
AsO4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
138.8996094

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   22.6297  -14.5285    0.0000 S   0  0
   22.6371  -13.6994    0.0000 O   0  5
   23.4588  -14.5318    0.0000 O   0  0
   22.6305  -15.3577    0.0000 O   0  0
   21.8005  -14.5252    0.0000 C   0  0
   21.0930  -14.1038    0.0000 C   0  0
   20.3720  -14.5122    0.0000 C   0  0
   19.6583  -14.0917    0.0000 N   0  3
   18.9417  -14.5042    0.0000 C   0  0
   18.2250  -14.0875    0.0000 C   0  0
   17.5083  -14.5000    0.0000 C   0  0
   16.7917  -14.0833    0.0000 C   0  0
   16.0750  -14.4958    0.0000 C   0  0
   15.3625  -14.0792    0.0000 C   0  0
   14.6458  -14.4917    0.0000 C   0  0
   13.9292  -14.0750    0.0000 C   0  0
   13.2125  -14.4875    0.0000 C   0  0
   12.4958  -14.0708    0.0000 C   0  0
   11.7792  -14.4833    0.0000 C   0  0
   11.0625  -14.0667    0.0000 C   0  0
   10.3458  -14.4792    0.0000 C   0  0
    9.6333  -14.0625    0.0000 C   0  0
   20.3792  -13.6750    0.0000 C   0  0
   18.9584  -13.6458    0.0000 C   0  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  1  4  2  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  1  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  2  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
  8 23  1  0
 11 12  1  0
  8 24  1  0
M  CHG  2   2  -1   8   1
M  END
> <Source_Id>
C11216

> <Synonyms>
Zwittergent 3-14

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zwittergent 3-14

> <Canonical_Smiles>
CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

> <MMDid>
8187

> <Molecular_Formula>
C19H41NO3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.280715

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.3878  -13.4845    0.0000 C   0  0
   18.3877  -14.3137    0.0000 C   0  0
   17.6672  -14.7261    0.0000 C   0  0
   16.9511  -14.3133    0.0000 C   0  0
   16.9513  -13.4842    0.0000 C   0  0
   17.6676  -13.0676    0.0000 C   0  0
   19.1084  -14.7222    0.0000 F   0  0
   16.2421  -13.0632    0.0000 C   0  0
   15.5253  -13.4797    0.0000 C   0  0
   14.8088  -13.0586    0.0000 C   0  0
   14.8131  -12.2295    0.0000 O   0  0
   14.0920  -13.4752    0.0000 O   0  0
   15.5292  -14.3088    0.0000 N   0  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
  9 13  1  0
  2  7  1  0
M  END
> <Source_Id>
C11217

> <Synonyms>
p-Fluorophenylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Fluorophenylalanine

> <Canonical_Smiles>
NC(Cc1ccc(F)cc1)C(=O)O

> <MMDid>
8188

> <Molecular_Formula>
C9H10FNO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.0695572

$$$$

  SciTegic01210910582D

 82 86  0  0  1  0            999 V2000
   30.8854  -18.1927    0.0000 C   0  0  2  0  0  0
   31.8707  -19.1769    0.0000 C   0  0
   33.1112  -18.5440    0.0000 C   0  0
   32.8923  -17.1688    0.0000 C   0  0
   31.5168  -16.9516    0.0000 N   0  0
   16.3537  -14.0513    0.0000 C   0  0  2  0  0  0
   15.3616  -13.0602    0.0000 C   0  0
   14.1123  -13.6977    0.0000 C   0  0
   14.3326  -15.0827    0.0000 C   0  0
   15.7179  -15.3013    0.0000 N   0  0
   16.3643  -16.8170    0.0000 C   0  0
   17.5736  -16.1127    0.0000 O   0  0
   18.7745  -14.0440    0.0000 N   0  0
   19.9832  -13.3372    0.0000 C   0  0  1  0  0  0
   19.9760  -11.5877    0.0000 C   0  0
   18.7605  -10.8881    0.0000 C   0  0
   21.1847  -10.8809    0.0000 C   0  0
   21.1918  -14.0369    0.0000 C   0  0
   21.2059  -15.1961    0.0000 O   0  0
   22.4004  -13.3301    0.0000 N   0  0
   23.6090  -14.0298    0.0000 C   0  0  1  0  0  0
   23.6019  -12.6304    0.0000 C   0  0
   22.3863  -11.9307    0.0000 C   0  0
   24.8176  -13.3232    0.0000 C   0  0
   24.8105  -11.9237    0.0000 O   0  0
   26.0263  -14.0228    0.0000 N   0  0
   27.2348  -13.3160    0.0000 C   0  0  2  0  0  0
   28.4434  -14.0157    0.0000 C   0  0
   28.4546  -15.4152    0.0000 O   0  0
   29.6520  -13.3089    0.0000 N   0  0
   17.5586  -13.3512    0.0000 C   0  0
   17.5508  -11.9518    0.0000 O   0  0
   22.3845  -10.5312    0.0000 C   0  0
   23.5956   -9.8300    0.0000 N   0  0
   30.8679  -14.0018    0.0000 C   0  0  2  0  0  0
   32.0759  -13.2953    0.0000 C   0  0
   27.2317  -11.9166    0.0000 C   0  0
   28.4421  -10.8643    0.0000 C   0  0
   28.4390   -9.4649    0.0000 C   0  0
   29.6556  -11.5613    0.0000 C   0  0
   32.0681  -11.8959    0.0000 C   0  0
   33.2322  -11.1953    0.0000 C   0  0
   33.2711   -9.7959    0.0000 C   0  0
   32.0552   -9.1029    0.0000 C   0  0
   30.8472   -9.8095    0.0000 C   0  0
   30.8550  -11.2089    0.0000 C   0  0
   28.4629  -18.1962    0.0000 N   0  0
   27.2531  -18.9009    0.0000 C   0  0  1  0  0  0
   27.2577  -20.6503    0.0000 C   0  0
   28.4719  -21.3523    0.0000 C   0  0
   26.0478  -21.3550    0.0000 C   0  0
   26.0458  -18.1989    0.0000 C   0  0
   26.0805  -17.0397    0.0000 O   0  0
   24.8360  -18.9036    0.0000 N   0  0
   23.6285  -18.2017    0.0000 C   0  0  1  0  0  0
   23.6331  -19.6012    0.0000 C   0  0
   24.8475  -20.3030    0.0000 C   0  0
   22.4187  -18.9062    0.0000 C   0  0
   22.4233  -20.3056    0.0000 O   0  0
   21.2113  -18.2042    0.0000 N   0  0
   20.0015  -18.9089    0.0000 C   0  0  2  0  0  0
   18.7941  -18.2069    0.0000 C   0  0
   18.7854  -16.8075    0.0000 O   0  0
   17.5843  -18.9116    0.0000 N   0  0
   29.6777  -18.8914    0.0000 C   0  0
   29.6829  -20.2908    0.0000 O   0  0
   24.8467  -21.7025    0.0000 C   0  0
   23.6343  -22.4015    0.0000 N   0  0
   16.3695  -18.2164    0.0000 C   0  0  2  0  0  0
   15.1136  -18.9208    0.0000 C   0  0
   20.0020  -20.7983    0.0000 C   0  0
   18.7903  -21.4986    0.0000 C   0  0
   18.7908  -22.8980    0.0000 C   0  0
   17.5780  -20.7991    0.0000 C   0  0
   15.1191  -20.3202    0.0000 C   0  0
   13.9069  -21.0187    0.0000 C   0  0
   13.9122  -22.4180    0.0000 C   0  0
   15.1267  -23.1132    0.0000 C   0  0
   16.3359  -22.4088    0.0000 C   0  0
   16.3773  -21.0094    0.0000 C   0  0
   30.8758  -15.4013    0.0000 C   0  0
   29.6676  -16.1077    0.0000 O   0  0
 28 30  1  0
 13 14  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 14 15  1  1
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  9  1  0
 13 31  1  0
  9 10  1  0
 31 32  2  0
 10  6  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 47 48  1  0
 48 49  1  1
 49 50  1  0
 49 51  1  0
 48 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  6
 56 57  1  0
 55 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 23 33  1  0
 47 65  1  0
  5  1  1  0
 65 66  2  0
 33 34  1  0
 57 67  1  0
 67 68  1  0
 30 35  1  0
 64 69  1  0
 11 12  2  0
 69 70  1  6
 35 36  1  6
 61 71  1  1
  1  2  1  1
 71 72  1  0
 27 37  1  1
 72 73  1  0
  2  3  1  0
 72 74  1  0
 37 38  1  0
 70 75  1  0
  3  4  1  0
 38 39  1  0
  4  5  1  0
 38 40  1  0
  6  7  1  1
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 75  1  0
 36 41  1  0
  7  8  1  0
 81 82  2  0
 11 69  1  0
 35 81  1  0
 31  6  1  0
 11 10  1  0
 65  1  1  0
 81  5  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Source_Id>
C11218

> <Synonyms>
Gramicidin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gramicidin S

> <Canonical_Smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)NC1=O)C(C)C)C(C)C

> <MMDid>
8189

> <Molecular_Formula>
C60H92N12O10

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
12

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1140.705938

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   16.7134  -13.9137    0.0000 C   0  0
   16.7168  -13.0903    0.0000 C   0  0
   15.9968  -14.3198    0.0000 C   0  0
   17.4264  -14.3233    0.0000 C   0  0
   17.4333  -12.6765    0.0000 C   0  0
   16.0037  -12.6696    0.0000 O   0  0
   15.9933  -15.1433    0.0000 C   0  0
   15.2837  -13.9068    0.0000 Cl  0  0
   17.4230  -15.1502    0.0000 C   0  0
   18.1463  -13.0972    0.0000 N   0  0
   15.2872  -13.0834    0.0000 C   0  0
   16.7065  -15.5640    0.0000 C   0  0
   18.9043  -12.7662    0.0000 C   0  0
   18.2291  -13.9171    0.0000 C   0  0
   14.5741  -12.6662    0.0000 C   0  0
   16.7030  -16.3874    0.0000 Cl  0  0
   19.4526  -13.3758    0.0000 C   0  0
   19.0353  -14.0930    0.0000 N   0  0
   13.8583  -13.0764    0.0000 C   0  0
   12.7621  -15.9626    0.0000 N   0  3
   12.0456  -16.3689    0.0000 O   0  0
   12.7586  -15.1358    0.0000 O   0  0
   13.4751  -16.3723    0.0000 O   0  5
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
  9 12  1  0
 17 18  1  0
 15 19  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  2  20   1  23  -1
M  END
> <Source_Id>
C11219

> <Synonyms>
Imazalil nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Imazalil nitrate

> <Canonical_Smiles>
O[N+](=O)[O-].Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1

> <MMDid>
8190

> <Molecular_Formula>
C14H15Cl2N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.04396242

$$$$

  SciTegic01210910582D

 31 31  0  0  1  0            999 V2000
   16.1792   -6.0875    0.0000 C   0  0  1  0  0  0
   16.8959   -5.6709    0.0000 C   0  0
   16.8917   -4.8417    0.0000 O   0  0
   17.6125   -6.0834    0.0000 O   0  0
   18.3250   -5.6667    0.0000 C   0  0
   15.4583   -5.6750    0.0000 N   0  0
   14.7375   -6.0834    0.0000 C   0  0
   14.7334   -6.9125    0.0000 O   0  0
   14.0167   -5.6709    0.0000 C   0  0  1  0  0  0
   16.9042   -7.3333    0.0000 C   0  0
   16.9042   -8.1625    0.0000 C   0  0
   17.6245   -8.5750    0.0000 C   0  0
   18.3365   -8.1625    0.0000 C   0  0
   18.3365   -7.3333    0.0000 C   0  0
   17.6245   -6.9166    0.0000 C   0  0
   16.1833   -6.9166    0.0000 C   0  0
   13.2986   -6.0843    0.0000 N   0  0
   12.5792   -5.6708    0.0000 C   0  0
   11.8667   -6.0833    0.0000 C   0  0  1  0  0  0
   11.1500   -5.6708    0.0000 N   0  0
   10.4333   -6.0833    0.0000 C   0  0
    9.7167   -5.6708    0.0000 O   0  0
   14.0156   -4.8417    0.0000 C   0  0
   14.7337   -4.4241    0.0000 C   0  0
   14.7327   -3.5949    0.0000 C   0  0
   15.4529   -4.8399    0.0000 C   0  0
   12.5789   -4.8417    0.0000 O   0  0
   11.8667   -6.9125    0.0000 C   0  0
   12.5811   -7.3292    0.0000 C   0  0
   12.5811   -8.1583    0.0000 S   0  0
   13.2998   -8.5708    0.0000 C   0  0
 10 16  1  0
  1 16  1  6
  9 17  1  0
  7  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  2  3  2  0
 19 20  1  0
  1  6  1  0
 20 21  1  0
  1  2  1  0
 21 22  2  0
  6  7  1  0
  9 23  1  1
  2  4  1  0
 23 24  1  0
 10 11  2  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
 12 13  2  0
 18 27  2  0
 13 14  1  0
 19 28  1  6
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
  7  8  2  0
 30 31  1  0
M  END
> <Source_Id>
C11221

> <Synonyms>
Formylmethionyl-leucyl-phenylalanine methyl ester
 FMLP OMe

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formylmethionyl-leucyl-phenylalanine methyl ester

> <Canonical_Smiles>
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O

> <MMDid>
8191

> <Molecular_Formula>
C22H33N3O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.214093

$$$$

  SciTegic01210910582D

 40 41  0  0  1  0            999 V2000
   36.1538  -27.0967    0.0000 C   0  0
   36.1190  -29.1731    0.0000 C   0  0  2  0  0  0
   37.6150  -29.8654    0.0000 C   0  0
   40.7796  -27.1070    0.0000 N   0  0
   41.9344  -26.4354    0.0000 C   0  0
   43.0907  -27.1182    0.0000 C   0  0
   45.4409  -29.2152    0.0000 C   0  0
   45.4204  -27.1316    0.0000 C   0  0
   44.2556  -26.4464    0.0000 C   0  0
   44.2753  -29.8792    0.0000 C   0  0  1  0  0  0
   43.0875  -31.8768    0.0000 C   0  0
   44.3365  -31.2170    0.0000 C   0  0  2  0  0  0
   39.6542  -29.8390    0.0000 O   0  0
   39.6471  -31.1672    0.0000 C   0  0  2  0  0  0
   40.7952  -31.8383    0.0000 C   0  0  2  0  0  0
   41.9574  -31.1740    0.0000 C   0  0
   43.1458  -33.2063    0.0000 C   0  0
   45.4907  -31.8854    0.0000 O   0  0
   42.8779  -29.8654    0.0000 O   0  0
   41.7440  -30.5081    0.0000 C   0  0
   43.1041  -28.4033    0.0000 C   0  0
   40.7873  -33.1711    0.0000 C   0  0
   38.3080  -31.1580    0.0000 C   0  0  1  0  0  0
   37.6299  -32.3164    0.0000 O   0  0
   38.2940  -33.4747    0.0000 C   0  0
   34.9536  -29.8371    0.0000 C   0  0
   37.3114  -26.4255    0.0000 C   0  0
   38.4658  -27.1017    0.0000 C   0  0
   39.6208  -26.4467    0.0000 C   0  0
   39.6388  -25.1060    0.0000 C   0  0
   38.4913  -24.4298    0.0000 C   0  0
   37.3187  -25.0873    0.0000 C   0  0
   38.4775  -23.0918    0.0000 O   0  0
   38.5264  -28.4316    0.0000 O   0  0
   41.9246  -25.0977    0.0000 O   0  0
   36.1468  -24.4125    0.0000 O   0  0
   34.9954  -25.0765    0.0000 C   0  0
   46.7410  -31.1297    0.0000 C   0  0
   47.9135  -31.9632    0.0000 O   0  0
   46.7333  -29.6747    0.0000 N   0  0
 19 20  1  0
  6 21  1  0
  4  5  1  0
 15 22  1  6
  6  5  1  0
 14 23  1  0
 10 12  1  0
 23 24  1  1
 16 11  2  0
 24 25  1  0
  3 23  1  0
 11 12  1  0
  2 26  1  6
 27 28  1  0
  1 27  1  0
  2  3  1  0
  4 29  1  0
  1  2  1  0
 14 13  1  6
 14 15  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 15 16  1  0
 31 33  2  0
  6  9  2  0
 28 34  2  0
 11 17  1  0
  5 35  2  0
 10  7  1  0
 32 36  1  0
 12 18  1  1
 36 37  1  0
  7  8  2  0
 18 38  1  0
 10 19  1  1
 38 39  2  0
  8  9  1  0
 38 40  1  0
M  END
> <Source_Id>
C11222

> <Synonyms>
Geldanamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geldanamycin

> <Canonical_Smiles>
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O

> <MMDid>
8192

> <Molecular_Formula>
C29H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.273383

$$$$

  SciTegic01210910582D

 19 15  0  0  0  0            999 V2000
   15.7100  -12.5891    0.0000 N   0  0
   16.4329  -12.9867    0.0000 C   0  0
   15.0054  -13.0219    0.0000 C   0  0
   15.6841  -11.7641    0.0000 C   0  0
   17.1355  -12.5576    0.0000 S   0  0
   16.4495  -13.8114    0.0000 S   0  5
   16.2625  -15.1541    0.0000 Fe  0  1
   19.1015  -15.9207    0.0000 N   0  0
   18.3884  -16.3356    0.0000 C   0  0
   19.0935  -15.0938    0.0000 C   0  0
   19.8220  -16.3233    0.0000 C   0  0
   18.3943  -17.1588    0.0000 S   0  0
   17.6730  -15.9251    0.0000 S   0  5
   13.6525  -15.9249    0.0000 N   0  0
   14.3710  -16.3303    0.0000 C   0  0
   13.6497  -15.0979    0.0000 C   0  0
   12.9373  -16.3369    0.0000 C   0  0
   14.3758  -17.1536    0.0000 S   0  0
   15.0809  -15.9105    0.0000 S   0  5
  1  4  1  0
  2  5  2  0
  2  6  1  0
  8 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
  8  9  1  0
  1  2  1  0
  1  3  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
M  CHG  4   6  -1   7   3  13  -1  19  -1
M  END
> <Source_Id>
C11223

> <Synonyms>
Ferbam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferbam

> <Canonical_Smiles>
[Fe+3].CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-]

> <MMDid>
8193

> <Molecular_Formula>
C9H18FeN3S6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.9221128

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   14.1208  -14.5833    0.0000 C   0  0
   14.1208  -13.7541    0.0000 C   0  0
   14.8412  -13.3375    0.0000 C   0  0
   15.5573  -13.7541    0.0000 C   0  0
   15.5573  -14.5833    0.0000 C   0  0
   14.8412  -15.0000    0.0000 C   0  0
   16.2708  -13.3375    0.0000 N   0  0
   16.9875  -13.7583    0.0000 C   0  0
   17.7041  -13.3458    0.0000 N   0  0
   17.7000  -12.5125    0.0000 C   0  0
   16.9834  -14.5875    0.0000 O   0  0
   18.4240  -13.7561    0.0000 C   0  0
  6  1  1  0
  4  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  5  6  2  0
  8 11  2  0
  9 12  1  0
M  END
> <Source_Id>
C11224

> <Synonyms>
Fenuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenuron

> <Canonical_Smiles>
CN(C)C(=O)Nc1ccccc1

> <MMDid>
8194

> <Molecular_Formula>
C9H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.094963

$$$$

  SciTegic01210910582D

 41 42  0  0  1  0            999 V2000
   36.7960  -27.0802    0.0000 C   0  0  2  0  0  0
   36.8311  -29.1512    0.0000 C   0  0  2  0  0  0
   38.2534  -29.8417    0.0000 C   0  0
   41.4096  -27.0905    0.0000 N   0  0
   42.5613  -26.4207    0.0000 C   0  0
   43.7145  -27.1017    0.0000 C   0  0
   46.0585  -29.1931    0.0000 C   0  0
   46.0380  -27.1151    0.0000 C   0  0
   44.8764  -26.4317    0.0000 C   0  0
   44.8960  -29.8554    0.0000 C   0  0  1  0  0  0
   43.7113  -31.8477    0.0000 C   0  0
   44.8872  -31.1897    0.0000 C   0  0  2  0  0  0
   40.2800  -31.1400    0.0000 C   0  0  2  0  0  0
   41.4251  -31.8093    0.0000 C   0  0  2  0  0  0
   42.5843  -31.1467    0.0000 C   0  0
   43.6996  -33.1737    0.0000 C   0  0
   46.0384  -31.8563    0.0000 O   0  0
   43.5023  -29.8417    0.0000 O   0  0
   42.4425  -30.4826    0.0000 C   0  0
   43.6579  -28.3834    0.0000 C   0  0
   38.9445  -31.1308    0.0000 C   0  0  1  0  0  0
   35.6688  -29.8134    0.0000 C   0  0
   37.9506  -26.4109    0.0000 C   0  0
   39.1019  -27.0853    0.0000 C   0  0
   40.2538  -26.4320    0.0000 C   0  0
   40.2717  -25.0948    0.0000 C   0  0
   39.1273  -24.4204    0.0000 C   0  0
   37.9578  -25.0762    0.0000 C   0  0
   39.1136  -23.0859    0.0000 O   0  0
   39.1625  -28.4117    0.0000 O   0  0
   42.5515  -25.0865    0.0000 O   0  0
   47.2853  -31.1026    0.0000 C   0  0
   48.4547  -31.9339    0.0000 O   0  0
   47.3478  -29.6515    0.0000 N   0  0
   35.5815  -26.3941    0.0000 O   0  0
   34.3801  -27.1027    0.0000 C   0  0
   38.2894  -32.2721    0.0000 O   0  0
   38.9305  -33.4413    0.0000 C   0  0
   40.2900  -29.8160    0.0000 O   0  0
   41.4988  -29.1243    0.0000 C   0  0
   41.4184  -33.2041    0.0000 C   0  0
 15 11  2  0
  3 21  1  0
 11 12  1  0
  2 22  1  6
 23 24  1  0
  1 23  1  0
  2  3  1  0
  4 25  1  0
  1  2  1  0
 13 14  1  0
 23 28  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 14 15  1  0
 27 29  2  0
  6  9  2  0
 24 30  2  0
 11 16  1  0
  5 31  2  0
 10  7  1  0
 12 17  1  1
  7  8  2  0
 17 32  1  0
 10 18  1  1
 32 33  2  0
  8  9  1  0
 32 34  1  0
  1 35  1  1
 18 19  1  0
 35 36  1  0
  6 20  1  0
 21 37  1  1
  4  5  1  0
 37 38  1  0
  6  5  1  0
 13 39  1  6
 13 21  1  0
 39 40  1  0
 10 12  1  0
 14 41  1  6
M  END
> <Source_Id>
C11225

> <Synonyms>
Herbimycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Herbimycin

> <Canonical_Smiles>
CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1OC)\C)\C)C2=O

> <MMDid>
8195

> <Molecular_Formula>
C30H42N2O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.289033

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    9.8380   -7.8239    0.0000 C   0  0
    9.8311   -8.6524    0.0000 C   0  0
   10.5467   -9.0710    0.0000 C   0  0
   11.2691   -8.6611    0.0000 C   0  0
   11.2723   -7.8307    0.0000 C   0  0
   10.5567   -7.4121    0.0000 C   0  0
    7.6768   -9.0561    0.0000 C   0  0
    8.3998   -8.6471    0.0000 C   0  0
    8.4033   -7.8150    0.0000 C   0  0
    7.6894   -7.3975    0.0000 C   0  0
    6.9699   -7.8085    0.0000 C   0  0
    6.9608   -8.6350    0.0000 C   0  0
    9.1238   -7.4087    0.0000 C   0  0
    9.1174   -6.5804    0.0000 C   0  0
    9.1131   -8.2378    0.0000 O   0  0
    9.8307   -6.1621    0.0000 C   0  0
    9.8243   -5.3338    0.0000 N   0  0
    9.1037   -4.9252    0.0000 C   0  0
    8.3896   -5.3449    0.0000 N   0  0
    8.3960   -6.1732    0.0000 C   0  0
    9.1115   -9.0643    0.0000 Cl  0  0
   11.9812   -9.0777    0.0000 Cl  0  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
  4  5  2  0
  9 13  1  0
 13 14  1  0
  5  6  1  0
 13  1  1  0
  6  1  2  0
 13 15  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
  8  9  2  0
  8 21  1  0
  9 10  1  0
  4 22  1  0
M  END
> <Source_Id>
C11226

> <Synonyms>
Fenarimol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenarimol

> <Canonical_Smiles>
OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl

> <MMDid>
8196

> <Molecular_Formula>
C17H12Cl2N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.03266842

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    6.9334  -11.6125    0.0000 C   0  0
    6.2167  -12.0250    0.0000 C   0  0
    5.5000  -11.6083    0.0000 S   0  0
    4.7834  -12.0208    0.0000 C   0  0
    4.0709  -11.6042    0.0000 C   0  0
    3.3542  -12.0167    0.0000 C   0  0  1  0  0  0
    2.6375  -11.6000    0.0000 C   0  0
    1.9209  -12.0125    0.0000 O   0  0
    2.6417  -10.7709    0.0000 O   0  0
    3.3584  -12.8459    0.0000 N   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  6 10  1  6
  2  3  1  0
  5  6  1  0
M  END
> <Source_Id>
C11227

> <Synonyms>
Ethionine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethionine

> <Canonical_Smiles>
CCSCC[C@H](N)C(=O)O

> <MMDid>
8197

> <Molecular_Formula>
C6H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.0667

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   23.2713  -17.0398    0.0000 C   0  0
   23.2713  -18.4089    0.0000 C   0  0
   24.4570  -19.0899    0.0000 C   0  0
   24.4570  -16.3519    0.0000 C   0  0
   25.6427  -17.0398    0.0000 C   0  0
   25.6367  -18.4089    0.0000 C   0  0
   26.8167  -19.0952    0.0000 C   0  0
   28.0094  -18.4192    0.0000 C   0  0
   26.8285  -16.3571    0.0000 C   0  0  2  0  0  0
   28.0094  -17.0531    0.0000 C   0  0  2  0  0  0
   28.0322  -14.3224    0.0000 C   0  0
   26.8400  -14.9918    0.0000 C   0  0
   29.2063  -15.0113    0.0000 C   0  0  1  0  0  0
   29.1894  -16.3725    0.0000 C   0  0  1  0  0  0
   31.5482  -16.4016    0.0000 C   0  0
   31.5648  -15.0406    0.0000 C   0  0
   30.3974  -14.3488    0.0000 C   0  0  2  0  0  0
   22.0780  -19.0830    0.0000 O   0  0
   20.8917  -18.4020    0.0000 C   0  0
   20.8846  -17.0328    0.0000 O   0  0
   19.7052  -19.0759    0.0000 N   0  0
   19.6981  -20.4448    0.0000 C   0  0
   18.5115  -18.3949    0.0000 C   0  0
   29.1968  -13.6420    0.0000 C   0  0
   30.3901  -12.9749    0.0000 O   0  0
   18.5131  -16.9687    0.0000 C   0  0
   17.2934  -16.2626    0.0000 Cl  0  0
   20.9026  -21.1488    0.0000 C   0  0
   20.9026  -22.5458    0.0000 Cl  0  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  1
 10  8  1  6
  2 18  1  0
  9  5  1  0
 18 19  1  0
  5  4  1  0
 19 20  2  0
  4  1  2  0
 19 21  1  0
 21 22  1  0
  1  2  1  0
  9 10  1  0
 10 14  1  0
 21 23  1  0
 13 11  1  0
 11 12  1  0
  9 12  1  1
 13 24  1  1
  2  3  2  0
 17 25  1  1
  3  6  1  0
  5  6  2  0
 23 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C11228
LMST02010038

> <Synonyms>
Estramustine
LMST02010038

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Estramustine

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
8198

> <Molecular_Formula>
C23H31Cl2NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.16809942

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    9.3292   -5.8333    0.0000 C   0  0  1  0  0  0
    8.6167   -5.4250    0.0000 O   0  0
    8.6215   -6.2505    0.0000 C   0  0  2  0  0  0
    9.3224   -4.4780    0.0000 C   0  0
   10.0079   -6.2387    0.0000 C   0  0
   10.0044   -4.0822    0.0000 C   0  0
    8.6301   -4.0822    0.0000 C   0  0
    7.9197   -5.8283    0.0000 C   0  0
   10.7003   -5.8352    0.0000 N   0  0
   10.0044   -3.2898    0.0000 C   0  0
    8.6301   -3.2898    0.0000 C   0  0
    7.2135   -6.2352    0.0000 C   0  0
    7.9266   -5.0117    0.0000 C   0  0
   10.7762   -5.0462    0.0000 C   0  0
   11.4203   -6.1628    0.0000 N   0  0
    9.3224   -2.8863    0.0000 C   0  0
    6.5073   -5.8290    0.0000 C   0  0
    7.2135   -7.0517    0.0000 Cl  0  0
    7.2169   -4.6022    0.0000 C   0  0
   11.5547   -4.8815    0.0000 N   0  0
   11.9616   -5.5738    0.0000 C   0  0
    9.3224   -2.0871    0.0000 F   0  0
    6.5073   -5.0083    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  2  1  0
  1  4  1  6
  1  5  1  0
  4  6  2  0
  4  7  1  0
  3  8  1  1
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 16  2  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
 15 21  2  0
 16 22  1  0
 17 23  1  0
 11 16  1  0
 19 23  2  0
 20 21  1  0
M  END
> <Source_Id>
C11229

> <Synonyms>
Epoxiconazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epoxiconazole

> <Canonical_Smiles>
Fc1ccc(cc1)[C@@]2(Cn3cncn3)O[C@@H]2c4ccccc4Cl

> <MMDid>
8199

> <Molecular_Formula>
C17H13ClFN3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.07311791

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
   23.4525  -12.6014    0.0000 C   0  0
   23.4525  -14.0018    0.0000 C   0  0
   24.6429  -14.7020    0.0000 C   0  0
   25.9033  -14.0018    0.0000 C   0  0
   25.9033  -12.6014    0.0000 C   0  0
   24.6429  -11.9012    0.0000 C   0  0
   27.0936  -14.7020    0.0000 C   0  0
   28.2840  -14.0018    0.0000 C   0  0
   28.2840  -12.6014    0.0000 C   0  0
   27.0936  -11.9012    0.0000 C   0  0
   29.5443  -14.7020    0.0000 C   0  0
   30.7347  -14.0018    0.0000 C   0  0
   30.7347  -12.6014    0.0000 C   0  0
   29.5443  -11.9012    0.0000 C   0  0
   31.9250  -14.7020    0.0000 C   0  0  2  0  0  0
   33.1854  -14.0018    0.0000 C   0  0
   33.1854  -12.6014    0.0000 C   0  0  1  0  0  0
   31.9250  -11.9012    0.0000 C   0  0
   24.6429  -16.1024    0.0000 O   0  0
   23.4525  -16.8026    0.0000 C   0  0
   27.0936  -16.1024    0.0000 O   0  0
   27.0936  -10.5008    0.0000 O   0  0
   29.5443  -10.5008    0.0000 O   0  0
   29.5443  -16.1024    0.0000 O   0  0
   31.9250  -16.1024    0.0000 O   0  0
   33.1154  -16.8026    0.0000 C   0  0  1  0  0  0
   34.3758  -11.9012    0.0000 C   0  0
   35.5661  -12.6014    0.0000 C   0  0
   36.7565  -11.9012    0.0000 O   0  0
   34.3758  -10.5008    0.0000 O   0  0
   34.3758  -13.3016    0.0000 O   0  0
   33.1154  -18.2030    0.0000 C   0  0
   34.3758  -18.9032    0.0000 C   0  0  1  0  0  0
   35.5661  -18.2030    0.0000 C   0  0  2  0  0  0
   35.5661  -16.8026    0.0000 C   0  0  1  0  0  0
   34.3758  -16.1024    0.0000 O   0  0
   34.3930  -20.3035    0.0000 N   0  0
   36.7818  -16.1073    0.0000 C   0  0
   36.7818  -18.8983    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  3 19  1  0
 19 20  1  0
  7 21  2  0
 10 22  2  0
 14 23  1  0
 11 24  1  0
 26 25  1  6
 15 25  1  6
 17 27  1  1
 27 28  1  0
 28 29  1  0
 27 30  2  0
 17 31  1  6
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 26 36  1  0
 33 37  1  1
 35 38  1  1
 34 39  1  6
M  END
> <Source_Id>
C11230
DB00445

> <Synonyms>
Epirubicin
Epirubicin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Epirubicin

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
8200

> <Molecular_Formula>
C27H29NO11

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.174064

$$$$

  SciTegic01210910582D

 58 63  0  0  1  0            999 V2000
   35.3093  -13.7561    0.0000 C   0  0  1  0  0  0
   36.4071  -14.3852    0.0000 C   0  0  1  0  0  0
   34.5140  -14.6201    0.0000 C   0  0  1  0  0  0
   35.3093  -12.4807    0.0000 C   0  0  2  0  0  0
   37.5117  -13.7561    0.0000 C   0  0  2  0  0  0
   37.5577  -15.1174    0.0000 C   0  0
   36.3958  -16.6583    0.0000 O   0  0
   32.0549  -14.6030    0.0000 C   0  0  1  0  0  0
   34.5314  -16.9308    0.0000 O   0  0
   33.6398  -11.4162    0.0000 C   0  0
   36.4071  -11.8516    0.0000 C   0  0  2  0  0  0
   34.9827  -11.2112    0.0000 C   0  0
   38.5810  -14.4825    0.0000 O   0  0
   37.5117  -12.4807    0.0000 C   0  0
   37.5864  -17.3502    0.0000 C   0  0
   32.0549  -13.3276    0.0000 C   0  0
   30.9504  -15.2435    0.0000 C   0  0
   32.0376  -15.8438    0.0000 O   0  0
   33.4220  -17.5485    0.0000 C   0  0
   30.9562  -11.4218    0.0000 C   0  0  1  0  0  0
   33.6559  -10.0274    0.0000 O   0  0
   36.4128  -10.5763    0.0000 O   0  0
   38.7814  -16.6810    0.0000 C   0  0
   37.5749  -18.7289    0.0000 O   0  0
   30.9504  -12.6984    0.0000 C   0  0
   33.1184  -12.3489    0.0000 C   0  0
   33.1129  -13.8193    0.0000 C   0  0
   29.8526  -14.6030    0.0000 C   0  0  1  0  0  0
   33.4048  -18.8237    0.0000 C   0  0
   32.3291  -16.8964    0.0000 O   0  0
   29.8583  -10.7815    0.0000 O   0  0
   29.8526  -13.3276    0.0000 C   0  0
   28.3938  -15.3294    0.0000 O   0  0
   28.7549  -12.4240    0.0000 C   0  0
   27.2558  -14.6716    0.0000 C   0  0
   26.1065  -15.3353    0.0000 C   0  0  1  0  0  0
   27.2558  -13.3506    0.0000 O   0  0
   24.9561  -14.6716    0.0000 C   0  0  2  0  0  0
   26.1065  -16.6563    0.0000 O   0  0
   23.8124  -15.3353    0.0000 C   0  0
   24.9561  -13.3506    0.0000 N   0  0
   22.6632  -14.6716    0.0000 C   0  0
   23.8124  -16.6563    0.0000 C   0  0
   23.8068  -12.6927    0.0000 C   0  0
   21.5126  -15.3353    0.0000 C   0  0
   22.6632  -17.3256    0.0000 C   0  0
   23.8068  -11.3714    0.0000 O   0  0
   22.6632  -13.3506    0.0000 O   0  0
   21.5126  -16.6563    0.0000 C   0  0
   22.6334  -10.6927    0.0000 C   0  0
   22.6334   -9.3359    0.0000 C   0  0
   21.4532  -11.3714    0.0000 C   0  0
   21.4437  -10.0089    0.0000 C   0  0
   32.2078  -19.4937    0.0000 C   0  0
   32.1894  -20.8697    0.0000 C   0  0
   33.3718  -21.5737    0.0000 C   0  0
   34.5689  -20.9038    0.0000 C   0  0
   34.5873  -19.5277    0.0000 C   0  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  4 12  1  1
  5 13  1  1
  5 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  0
 10 21  2  0
 11 22  1  1
 15 23  1  0
 15 24  2  0
 16 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
 19 30  2  0
 20 31  1  1
 25 32  2  0
 28 33  1  6
 32 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 36 39  1  6
 38 40  1  0
 38 41  1  6
 40 42  2  0
 40 43  1  0
 41 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  1  0
 44 48  2  0
 45 49  2  0
  6 13  1  0
 11 14  1  0
 20 25  1  0
 28 32  1  0
 46 49  1  0
 47 50  1  0
  1  2  1  1
 50 51  1  0
  1  3  1  0
 50 52  1  0
  1  4  1  0
 50 53  1  0
  2  5  1  0
  2  6  1  1
 29 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 29 58  1  0
M  END
> <Source_Id>
C11231
DB01248

> <Synonyms>
Docetaxel anhydrous
 Docetaxel
Docetaxel

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Docetaxel anhydrous

> <Canonical_Smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <MMDid>
8201

> <Molecular_Formula>
C43H53NO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.346609

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   -1.2000   -7.9250    0.0000 C   0  0
   -1.2000   -8.7500    0.0000 C   0  0
   -0.4838   -9.1625    0.0000 C   0  0
    0.2282   -8.7500    0.0000 C   0  0
    0.2282   -7.9250    0.0000 C   0  0
   -0.4838   -7.5125    0.0000 C   0  0
    0.9375   -7.5083    0.0000 N   0  0
    1.6500   -7.9208    0.0000 N   0  0
    2.3625   -7.5042    0.0000 C   0  0
    3.0750   -7.9167    0.0000 N   0  0
    3.7875   -7.5000    0.0000 N   0  0
    4.5000   -7.9125    0.0000 C   0  0
    4.4990   -8.7358    0.0000 C   0  0
    5.2115   -9.1483    0.0000 C   0  0
    5.9250   -8.7375    0.0000 C   0  0
    5.9260   -7.9142    0.0000 C   0  0
    5.2135   -7.5017    0.0000 C   0  0
    2.3583   -6.6792    0.0000 O   0  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2  3  1  0
  9 18  2  0
M  END
> <Source_Id>
C11232

> <Synonyms>
Diphenylcarbazide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diphenylcarbazide

> <Canonical_Smiles>
O=C(NNc1ccccc1)NNc2ccccc2

> <MMDid>
8202

> <Molecular_Formula>
C13H14N4O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.116761

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    5.2927   -5.8176    0.0000 C   0  0
    5.2927   -4.9892    0.0000 C   0  0
    4.5747   -6.2355    0.0000 C   0  0
    6.0065   -6.2355    0.0000 C   0  0
    4.5747   -4.5754    0.0000 C   0  0
    6.0065   -4.5754    0.0000 C   0  0
    3.8568   -5.8176    0.0000 C   0  0
    6.0065   -7.0638    0.0000 O   0  0
    3.8568   -4.9892    0.0000 C   0  0
    6.7245   -4.9892    0.0000 O   0  0
    6.0065   -3.7471    0.0000 O   0  0
    6.7230   -5.8184    0.0000 O   0  0
    7.4438   -4.5780    0.0000 C   0  0
    7.4424   -6.2337    0.0000 C   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4 12  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7  9  2  0
  1  2  1  0
 10 13  1  0
  1  3  2  0
 12 14  1  0
M  END
> <Source_Id>
C11233

> <Synonyms>
Dimethyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethyl phthalate

> <Canonical_Smiles>
COC(=O)c1ccccc1C(=O)OC

> <MMDid>
8203

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   30.9306  -14.0565    0.0000 C   0  0
   30.9306  -12.6641    0.0000 C   0  0
   32.1593  -14.7528    0.0000 N   0  0
   29.7021  -14.7528    0.0000 C   0  0
   32.1593  -11.9620    0.0000 C   0  0
   29.7021  -11.9620    0.0000 C   0  0
   33.3879  -14.0565    0.0000 C   0  0
   32.1534  -16.1627    0.0000 C   0  0
   28.4793  -14.0565    0.0000 C   0  0
   33.3879  -12.6641    0.0000 C   0  0
   32.1534  -10.5462    0.0000 O   0  0
   28.4793  -12.6641    0.0000 C   0  0
   27.2682  -14.7352    0.0000 N   0  0
   34.6047  -11.9503    0.0000 C   0  0
   27.2682  -11.9797    0.0000 F   0  0
   26.0629  -14.0331    0.0000 C   0  0
   27.2682  -16.1218    0.0000 C   0  0
   35.8275  -12.6524    0.0000 O   0  0
   34.5990  -10.5346    0.0000 O   0  0
   24.8578  -14.7352    0.0000 C   0  0
   26.0688  -16.8179    0.0000 C   0  0
   24.8578  -16.1276    0.0000 N   0  0
   30.9629  -16.8432    0.0000 C   0  0
   30.9567  -18.2458    0.0000 C   0  0
   32.1684  -18.9525    0.0000 C   0  0
   33.3590  -18.2720    0.0000 C   0  0
   33.3651  -16.8693    0.0000 C   0  0
   32.2323  -20.3447    0.0000 F   0  0
   23.6585  -16.8248    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 16 20  1  0
 17 21  1  0
 20 22  1  0
  7 10  2  0
  9 12  1  0
 21 22  1  0
  8 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8 27  1  0
 25 28  1  0
 22 29  1  0
M  END
> <Source_Id>
C11234
D07828

> <Synonyms>
Difloxacin
Difloxacin (INN)
 Marbocyl (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Difloxacin

> <Canonical_Smiles>
CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4

> <MMDid>
8204

> <Molecular_Formula>
C21H19F2N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.1394484

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    7.9749   -4.6417    0.0000 C   0  0
    7.9749   -5.4708    0.0000 C   0  0
    7.2546   -5.8875    0.0000 C   0  0
    6.5384   -5.4708    0.0000 C   0  0
    6.5384   -4.6417    0.0000 C   0  0
    7.2546   -4.2292    0.0000 C   0  0
    5.8249   -4.2292    0.0000 C   0  0
    5.1083   -4.6375    0.0000 C   0  0
    4.3916   -4.2250    0.0000 C   0  0
    3.6791   -4.6333    0.0000 C   0  0
    2.9624   -4.2208    0.0000 C   0  0
    5.1117   -5.4631    0.0000 N   0  0
    5.7822   -5.9579    0.0000 C   0  0
    5.5256   -6.7462    0.0000 N   0  0
    4.6964   -6.7442    0.0000 C   0  0
    4.4390   -5.9549    0.0000 N   0  0
    8.6958   -5.8833    0.0000 Cl  0  0
    4.3958   -3.3958    0.0000 O   0  0
    2.9666   -5.0417    0.0000 C   0  0
    3.6750   -5.4583    0.0000 C   0  0
    7.2536   -3.4000    0.0000 Cl  0  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  8 12  1  0
  7  8  1  0
  2 17  1  0
  2  3  1  0
  9 18  1  0
  8  9  1  0
 10 19  1  0
  3  4  2  0
 10 20  1  0
  6 21  1  0
M  END
> <Source_Id>
C11235

> <Synonyms>
Diclobutrazol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diclobutrazol

> <Canonical_Smiles>
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n2cncn2

> <MMDid>
8205

> <Molecular_Formula>
C15H19Cl2N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.09051742

$$$$

  SciTegic01210910582D

 45 49  0  0  0  0            999 V2000
    2.2375   -3.0250    0.0000 C   0  0
    2.2375   -2.2000    0.0000 C   0  0
    2.9537   -1.7875    0.0000 C   0  0
    3.6657   -2.2000    0.0000 C   0  0
    3.6657   -3.0250    0.0000 N   0  0
    2.9537   -3.4375    0.0000 C   0  0
    0.1000   -3.4375    0.0000 C   0  0
    0.1000   -2.6125    0.0000 C   0  0
    0.8162   -2.2000    0.0000 C   0  0
    1.5282   -2.6125    0.0000 C   0  0
    1.5282   -3.4375    0.0000 C   0  0
    0.8162   -3.8500    0.0000 C   0  0
    2.2333   -1.3750    0.0000 C   0  0
    1.5167   -0.9661    0.0000 C   0  0
    1.5126   -0.1411    0.0000 C   0  0
    2.2250    0.2750    0.0000 C   0  0
    2.9415   -0.1339    0.0000 C   0  0
    2.9457   -0.9589    0.0000 C   0  0
    4.3750   -3.4417    0.0000 C   0  0
    5.0875   -3.0292    0.0000 C   0  0
    8.6651   -3.4464    0.0000 C   0  0
    7.9547   -3.0361    0.0000 C   0  0
    9.3858   -3.0361    0.0000 C   0  0
    8.6616   -4.2740    0.0000 C   0  0
    7.9547   -2.2051    0.0000 C   0  0
    7.2409   -3.4430    0.0000 C   0  0
    9.3858   -2.2051    0.0000 C   0  0
   10.1030   -3.4464    0.0000 C   0  0
    7.9444   -4.6913    0.0000 C   0  0
    9.3789   -4.6913    0.0000 C   0  0
    8.6651   -1.7913    0.0000 N   0  0
    7.2409   -1.7844    0.0000 C   0  0
    6.5237   -3.0326    0.0000 O   0  0
    7.2444   -4.2740    0.0000 O   0  0
   10.1065   -1.7913    0.0000 C   0  0
   10.8203   -3.0361    0.0000 O   0  0
   10.1065   -4.2775    0.0000 O   0  0
    7.9444   -5.5189    0.0000 C   0  0
    9.3789   -5.5223    0.0000 C   0  0
    5.8065   -3.4395    0.0000 C   0  0
   11.5375   -3.4464    0.0000 C   0  0
    8.6582   -5.9326    0.0000 C   0  0
    7.2306   -5.9326    0.0000 N   0  3
    6.5134   -5.5154    0.0000 O   0  0
    7.2375   -6.7602    0.0000 O   0  5
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  6  1  1  0
  5 19  1  0
 19 20  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10  2  1  0
  2 13  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 13 14  2  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  0
 24 30  2  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 26 34  2  0
 27 35  1  0
 28 36  1  0
 28 37  2  0
 29 38  2  0
 30 39  1  0
 33 40  1  0
 36 41  1  0
 38 42  1  0
 38 43  1  0
 40 20  1  0
 43 44  2  0
 43 45  1  0
 27 31  1  0
 39 42  2  0
M  CHG  2  43   1  45  -1
M  END
> <Source_Id>
C11236

> <Synonyms>
Niguldipine
 Dexniguldipine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Niguldipine

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C

> <MMDid>
8206

> <Molecular_Formula>
C36H39N3O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.283887

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
    5.7035  -10.3067    0.0000 C   0  0  1  0  0  0
    5.7035  -11.1192    0.0000 C   0  0  1  0  0  0
    6.4114  -11.5233    0.0000 O   0  0
    7.1109  -11.1192    0.0000 C   0  0  1  0  0  0
    7.1109  -10.3067    0.0000 C   0  0  2  0  0  0
    6.4114   -9.8983    0.0000 C   0  0  2  0  0  0
    6.4124   -9.0858    0.0000 O   0  0
    7.8173  -11.5228    0.0000 C   0  0
    7.8173   -9.8989    0.0000 O   0  0
    5.0017   -9.8980    0.0000 O   0  0
    4.9559  -11.5112    0.0000 O   0  0
    0.7625  -13.9375    0.0000 C   0  0
    0.7625  -14.7500    0.0000 C   0  0
    1.4704  -15.1541    0.0000 C   0  0
    1.4704  -13.5291    0.0000 C   0  0
    2.1699  -13.9375    0.0000 C   0  0
    2.1663  -14.7500    0.0000 C   0  0
    2.8707  -15.1572    0.0000 C   0  0
    3.5744  -14.7561    0.0000 C   0  0
    0.0607  -15.1545    0.0000 O   0  0
    2.8778  -13.5322    0.0000 C   0  0  2  0  0  0
    3.5745  -13.9453    0.0000 C   0  0  2  0  0  0
    3.5880  -12.3246    0.0000 C   0  0
    2.8845  -12.7219    0.0000 C   0  0
    4.2889  -12.7335    0.0000 C   0  0  1  0  0  0
    4.2789  -13.5414    0.0000 C   0  0  1  0  0  0
    5.6748  -13.5586    0.0000 C   0  0
    5.6847  -12.7508    0.0000 C   0  0
    4.9918  -12.3362    0.0000 C   0  0  2  0  0  0
    4.2998  -11.9275    0.0000 C   0  0
    8.5190  -11.1181    0.0000 O   0  5
    7.8179  -12.3353    0.0000 O   0  0
  2  3  1  0
  5  9  1  6
 16 17  2  0
 17 18  1  0
 18 19  1  0
 22 19  1  6
 21 16  1  0
  3  4  1  0
 13 20  1  0
  1 10  1  6
  4  5  1  0
  2 11  1  1
  5  6  1  0
 21 22  1  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 21 24  1  1
  6  1  1  0
  6  7  1  1
 12 13  1  0
 13 14  2  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  1
 14 17  1  0
 25 30  1  1
 29 11  1  1
 16 15  1  0
  8 31  1  0
 15 12  2  0
  8 32  2  0
  1  2  1  0
  4  8  1  1
M  CHG  1  31  -1
M  END
> <Source_Id>
C11237
LMST05010015

> <Synonyms>
17beta-Estradiol 17-(beta-D-glucuronide)
 Estradiol-17beta-glucuronide
 Glucuronosylestradiol
LMST05010015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
17beta-Estradiol 17-(beta-D-glucuronide)

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
8207

> <Molecular_Formula>
C24H31O8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
447.201346

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
    5.8419  -12.2549    0.0000 C   0  0
    6.5539  -11.8424    0.0000 C   0  0
    6.5539  -11.0174    0.0000 C   0  0
    5.8419  -10.6049    0.0000 C   0  0
    5.1257  -11.8424    0.0000 C   0  0
    5.1238  -11.0171    0.0000 C   0  0
    4.3383  -10.7639    0.0000 C   0  0
    3.8549  -11.4327    0.0000 C   0  0
    4.3414  -12.0992    0.0000 N   0  0
    0.3292  -11.0125    0.0000 C   0  0
    0.3292  -11.8375    0.0000 C   0  0
    1.0454  -12.2500    0.0000 C   0  0
    1.0454  -10.6000    0.0000 C   0  0
    1.7574  -11.0125    0.0000 C   0  0
    1.7539  -11.8395    0.0000 C   0  0
    2.5394  -12.0984    0.0000 N   0  0
    3.0282  -11.4313    0.0000 C   0  0
    2.5449  -10.7602    0.0000 C   0  0
    3.8541  -10.0959    0.0000 C   0  0
    4.1109   -9.3117    0.0000 C   0  0
    3.4416   -8.8250    0.0000 N   0  0
    2.7724   -9.3117    0.0000 C   0  0
    3.0291  -10.0959    0.0000 C   0  0
    4.8959   -9.0579    0.0000 O   0  0
    1.9875   -9.0579    0.0000 O   0  0
    4.0883  -12.8844    0.0000 C   0  0
    3.2817  -13.0578    0.0000 C   0  0
    3.0286  -13.8430    0.0000 C   0  0
    2.2220  -14.0164    0.0000 N   0  0
    1.9689  -14.8016    0.0000 C   0  0
    1.6686  -13.4046    0.0000 C   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  8  9  1  0
  9  5  1  0
  4  6  1  0
  5  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  1  2  2  0
 20 24  2  0
 10 11  1  0
 22 25  2  0
 23 18  1  0
 19  7  1  0
 11 12  2  0
  9 26  1  0
 12 15  1  0
 26 27  1  0
 14 13  1  0
 27 28  1  0
 13 10  2  0
 28 29  1  0
  2  3  1  0
 29 30  1  0
  3  4  2  0
 29 31  1  0
M  END
> <Source_Id>
C11238
DB03777

> <Synonyms>
GF 109203X
 Bisindolylmaleimide I
Rbt205 Inhibitor

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
GF 109203X

> <Canonical_Smiles>
CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15

> <MMDid>
8208

> <Molecular_Formula>
C25H24N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.189926

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
   15.7551  -18.6669    0.0000 C   0  0
   15.7551  -20.0673    0.0000 C   0  0
   16.9647  -20.7711    0.0000 C   0  0
   16.9647  -17.9702    0.0000 C   0  0
   14.5418  -20.7716    0.0000 Cl  0  0
   18.1743  -18.6669    0.0000 C   0  0
   18.1684  -20.0673    0.0000 C   0  0
   19.3790  -20.7762    0.0000 N   0  0
   20.5957  -20.0776    0.0000 C   0  0
   20.6018  -18.6772    0.0000 C   0  0
   19.3910  -17.9755    0.0000 C   0  0
   21.8065  -20.7865    0.0000 C   0  0
   23.0232  -20.0879    0.0000 C   0  0
   24.2340  -20.7968    0.0000 C   0  0
   24.2213  -22.1920    0.0000 C   0  0
   25.4321  -22.8939    0.0000 C   0  0
   26.6417  -22.2023    0.0000 C   0  0
   26.6477  -20.8020    0.0000 C   0  0
   25.4441  -20.0932    0.0000 C   0  0
   27.8643  -20.1035    0.0000 C   0  0
   29.0750  -20.8123    0.0000 S   0  0
   30.2917  -20.1138    0.0000 C   0  0
   31.5025  -20.8226    0.0000 C   0  0
   32.7192  -20.1241    0.0000 C   0  0
   33.9298  -20.8329    0.0000 N   0  0
   35.1465  -20.1344    0.0000 C   0  0
   33.9239  -22.2334    0.0000 C   0  0
   32.6551  -18.7236    0.0000 O   0  0
   27.8632  -18.7054    0.0000 S   0  0
   29.0668  -17.9912    0.0000 C   0  0
   29.0538  -16.5980    0.0000 C   0  0
   30.2573  -15.8839    0.0000 C   0  0
   30.2476  -14.4845    0.0000 O   0  0
   31.4765  -16.5726    0.0000 O   0  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  7  8  1  0
 18 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 11  6  1  0
 23 24  1  0
  2  5  1  0
 24 25  1  0
  9 12  1  0
 25 26  1  0
  1  2  1  0
 25 27  1  0
 12 13  2  0
 24 28  2  0
  2  3  2  0
 20 29  1  0
 13 14  1  0
 29 30  1  0
  3  7  1  0
 30 31  1  0
  6  4  1  0
 31 32  1  0
  4  1  2  0
 32 33  1  0
 32 34  2  0
M  END
> <Source_Id>
C11239

> <Synonyms>
MK 571
 Verlukast

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MK 571

> <Canonical_Smiles>
CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1

> <MMDid>
8209

> <Molecular_Formula>
C26H27ClN2O3S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.11516271

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   23.3826  -16.4322    0.0000 C   0  0
   22.1579  -17.1122    0.0000 C   0  0
   23.3826  -15.0229    0.0000 C   0  0
   24.6072  -17.1415    0.0000 N   0  0
   20.9626  -16.3960    0.0000 C   0  0
   22.1579  -18.5379    0.0000 S   0  0
   24.6072  -14.3183    0.0000 C   0  0
   22.1579  -14.2541    0.0000 C   0  0
   25.8375  -16.4673    0.0000 C   0  0
   24.6072  -18.5555    0.0000 C   0  0
   19.8149  -17.1122    0.0000 N   0  0
   20.9450  -14.9470    0.0000 C   0  0
   23.3826  -19.2483    0.0000 C   0  0
   25.8375  -15.0358    0.0000 C   0  0
   24.6072  -12.9330    0.0000 O   0  0
   19.7973  -18.5730    0.0000 C   0  0
   18.5670  -16.5443    0.0000 C   0  0
   19.7729  -14.2541    0.0000 F   0  0
   26.9630  -14.4492    0.0000 C   0  0
   18.6722  -19.3315    0.0000 C   0  0
   17.3646  -17.2712    0.0000 C   0  0
   26.9630  -13.0549    0.0000 O   0  0
   28.0812  -15.1306    0.0000 O   0  0
   17.3646  -18.6980    0.0000 N   0  0
   16.1925  -19.4798    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
  8 12  2  0
  9 14  2  0
 10 13  1  0
 21 24  1  0
M  END
> <Source_Id>
C11240
D02474

> <Synonyms>
Rufloxacin
Rufloxacin (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Rufloxacin

> <Canonical_Smiles>
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4CCSc2c34)C(=O)O

> <MMDid>
8210

> <Molecular_Formula>
C17H18FN3O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.1052912

$$$$

  SciTegic01210910582D

 66 72  0  0  1  0            999 V2000
   15.4583  -18.5958    0.0000 C   0  0
   16.1375  -18.2167    0.0000 C   0  0
   16.8125  -18.6167    0.0000 C   0  0  1  0  0  0
   17.4917  -18.2333    0.0000 C   0  0
   18.1625  -18.6333    0.0000 C   0  0
   18.8417  -18.2542    0.0000 C   0  0
   19.5167  -18.6500    0.0000 C   0  0  1  0  0  0
   20.1958  -18.2708    0.0000 C   0  0
   20.8667  -18.6708    0.0000 C   0  0
   21.5458  -18.2917    0.0000 C   0  0
   22.2208  -18.6875    0.0000 C   0  0
   22.2131  -19.4700    0.0000 C   0  0
   22.9035  -18.3050    0.0000 C   0  0
   19.5084  -19.4325    0.0000 C   0  0
   16.8042  -19.3992    0.0000 C   0  0
   14.7958  -18.2042    0.0000 C   0  0
   14.1208  -18.5792    0.0000 C   0  0
   13.4583  -18.1833    0.0000 C   0  0
   12.7833  -18.5583    0.0000 C   0  0
   14.1115  -19.3524    0.0000 C   0  0
   12.1187  -18.1654    0.0000 O   0  0
   12.1332  -17.3933    0.0000 C   0  0
   12.8040  -17.0183    0.0000 O   0  0
   11.4686  -16.9962    0.0000 C   0  0
   13.2820  -12.8025    0.0000 C   0  0
   12.5671  -13.1068    0.0000 C   0  0
   13.3379  -12.0212    0.0000 N   0  0
   14.0456  -13.0930    0.0000 C   0  0
   11.8349  -12.8128    0.0000 C   0  0
   12.8997  -13.8355    0.0000 C   0  0  2  0  0  0
   14.0984  -11.8391    0.0000 C   0  0
   12.5319  -11.2014    0.0000 Mg  0  0
   14.5117  -12.4974    0.0000 C   0  0
   13.6671  -13.8355    0.0000 C   0  0
   11.1414  -13.1634    0.0000 C   0  0  2  0  0  0
   11.7163  -12.0385    0.0000 N   0  0
   14.3786  -11.1379    0.0000 C   0  0
   11.6561  -10.3602    0.0000 N   0  0
   15.2964  -12.4974    0.0000 C   0  0
   14.2465  -14.3743    0.0000 O   0  0
   10.5879  -12.6023    0.0000 C   0  0  1  0  0  0
   10.9488  -11.9122    0.0000 C   0  0
   14.0874  -10.4375    0.0000 C   0  0
   11.7583   -9.5901    0.0000 C   0  0
   10.8819  -10.4969    0.0000 C   0  0
    9.8033  -12.5954    0.0000 C   0  0
   10.6370  -11.2221    0.0000 C   0  0
   14.4414   -9.7336    0.0000 C   0  0  1  0  0  0
   13.3207  -10.3223    0.0000 N   0  0
   11.0503   -9.2533    0.0000 C   0  0
   12.4622   -9.2043    0.0000 C   0  0
   10.5107   -9.8178    0.0000 C   0  0
   13.8845   -9.1940    0.0000 C   0  0  2  0  0  0
   13.1909   -9.5549    0.0000 C   0  0
   11.0434   -8.4652    0.0000 C   0  0
    9.7260   -9.8178    0.0000 C   0  0
   13.8776   -8.4059    0.0000 C   0  0
   11.7235   -8.0632    0.0000 C   0  0
   10.3563   -8.0793    0.0000 O   0  0
   15.2191   -9.6001    0.0000 C   0  0
   15.7231  -10.2059    0.0000 C   0  0
   11.4750  -13.8292    0.0000 C   0  0
   12.8917  -14.6333    0.0000 C   0  0
   12.1992  -15.0211    0.0000 O   0  0
   12.1911  -15.8189    0.0000 C   0  0
   13.5761  -15.0392    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
  7 14  1  1
  3  4  1  0
  3 15  1  1
  7  8  1  0
  1 16  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  2  0
 31 37  2  0
 32 38  1  0
 33 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  1  0
 41 46  1  6
 42 47  2  0
 43 48  1  0
 43 49  2  0
 44 50  2  0
 44 51  1  0
 45 52  2  0
 48 53  1  0
 49 54  1  0
 50 55  1  0
 52 56  1  0
 53 57  1  6
 30 34  1  0
 31 33  1  0
 41 42  1  0
 45 47  1  0
 50 52  1  0
 51 54  2  0
 53 54  1  0
 16 17  1  0
 55 58  1  0
  8  9  1  0
 55 59  2  0
 17 18  2  0
 48 60  1  1
  4  5  1  0
 60 61  1  0
 18 19  1  0
 35 62  1  1
 62 24  1  0
  9 10  1  0
 30 63  1  6
 17 20  1  0
 63 64  1  0
  2  3  1  0
 64 65  1  0
 19 21  1  0
 63 66  2  0
 10 11  1  0
M  END
> <Source_Id>
C11242

> <Synonyms>
Bacterio-chlorophyll a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bacterio-chlorophyll a

> <Canonical_Smiles>
CC[C@@H]1[C@@H](C)\C\2=C\c3c(C(=O)C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C6=C7N([Mg]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
8211

> <Molecular_Formula>
C55H74MgN4O6

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1013.465304

$$$$

  SciTegic01210910582D

 66 72  0  0  1  0            999 V2000
   15.4583  -20.1583    0.0000 C   0  0
   16.1375  -19.7792    0.0000 C   0  0
   16.8125  -20.1792    0.0000 C   0  0  1  0  0  0
   17.4917  -19.7958    0.0000 C   0  0
   18.1625  -20.1958    0.0000 C   0  0
   18.8417  -19.8167    0.0000 C   0  0
   19.5167  -20.2125    0.0000 C   0  0  1  0  0  0
   20.1958  -19.8333    0.0000 C   0  0
   20.8667  -20.2333    0.0000 C   0  0
   21.5458  -19.8542    0.0000 C   0  0
   22.2208  -20.2500    0.0000 C   0  0
   22.2131  -21.0325    0.0000 C   0  0
   22.9035  -19.8675    0.0000 C   0  0
   19.5084  -20.9950    0.0000 C   0  0
   16.8042  -20.9617    0.0000 C   0  0
   14.7958  -19.7667    0.0000 C   0  0
   14.1208  -20.1417    0.0000 C   0  0
   13.4583  -19.7458    0.0000 C   0  0
   12.7833  -20.1208    0.0000 C   0  0
   14.1115  -20.9149    0.0000 C   0  0
   12.1187  -19.7279    0.0000 O   0  0
   12.1332  -18.9558    0.0000 C   0  0
   12.8040  -18.5808    0.0000 O   0  0
   11.4686  -18.5587    0.0000 C   0  0
   13.2820  -14.3650    0.0000 C   0  0
   12.5671  -14.6693    0.0000 C   0  0
   13.3379  -13.5837    0.0000 N   0  0
   14.0456  -14.6555    0.0000 C   0  0
   11.8349  -14.3753    0.0000 C   0  0
   12.8997  -15.3980    0.0000 C   0  0  2  0  0  0
   14.0984  -13.4016    0.0000 C   0  0
   12.5319  -12.7639    0.0000 Mg  0  0
   14.5117  -14.0599    0.0000 C   0  0
   13.6671  -15.3980    0.0000 C   0  0
   11.1414  -14.7259    0.0000 C   0  0  2  0  0  0
   11.7163  -13.6010    0.0000 N   0  0
   14.3786  -12.7004    0.0000 C   0  0
   11.6561  -11.9227    0.0000 N   0  0
   15.2964  -14.0599    0.0000 C   0  0
   14.2465  -15.9368    0.0000 O   0  0
   10.5879  -14.1648    0.0000 C   0  0  1  0  0  0
   10.9488  -13.4747    0.0000 C   0  0
   14.0874  -12.0000    0.0000 C   0  0
   11.7583  -11.1526    0.0000 C   0  0
   10.8819  -12.0594    0.0000 C   0  0
    9.8033  -14.1579    0.0000 C   0  0
   10.6370  -12.7846    0.0000 C   0  0
   14.4414  -11.2961    0.0000 C   0  0
   13.3207  -11.8848    0.0000 N   0  0
   11.0503  -10.8158    0.0000 C   0  0
   12.4622  -10.7668    0.0000 C   0  0
   10.5107  -11.3803    0.0000 C   0  0
   13.8845  -10.7565    0.0000 C   0  0  2  0  0  0
   13.1909  -11.1174    0.0000 C   0  0
   11.0434  -10.0277    0.0000 C   0  0
    9.7260  -11.3803    0.0000 C   0  0
   13.8776   -9.9684    0.0000 C   0  0
   11.7235   -9.6257    0.0000 C   0  0
   10.3563   -9.6418    0.0000 O   0  0
   15.2191  -11.1626    0.0000 C   0  0
   15.7231  -11.7684    0.0000 C   0  0
   11.4750  -15.3917    0.0000 C   0  0
   12.8917  -16.1958    0.0000 C   0  0
   12.1992  -16.5836    0.0000 O   0  0
   12.1911  -17.3814    0.0000 C   0  0
   13.5761  -16.6017    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
  7 14  1  1
  3  4  1  0
  3 15  1  1
  7  8  1  0
  1 16  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  2  0
 31 37  2  0
 32 38  1  0
 33 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  1  0
 41 46  1  6
 42 47  2  0
 43 48  1  0
 43 49  2  0
 44 50  2  0
 44 51  1  0
 45 52  2  0
 48 53  1  0
 49 54  1  0
 50 55  1  0
 52 56  1  0
 53 57  1  6
 30 34  1  0
 31 33  1  0
 41 42  1  0
 45 47  1  0
 50 52  1  0
 51 54  2  0
 53 54  1  0
 16 17  1  0
 55 58  1  0
  8  9  1  0
 55 59  2  0
 17 18  2  0
 48 60  2  0
  4  5  1  0
 60 61  1  0
 18 19  1  0
 35 62  1  1
 62 24  1  0
  9 10  1  0
 30 63  1  6
 17 20  1  0
 63 64  1  0
  2  3  1  0
 64 65  1  0
 19 21  1  0
 63 66  2  0
 10 11  1  0
M  END
> <Source_Id>
C11243

> <Synonyms>
Bacterio-chlorophyll b

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bacterio-chlorophyll b

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C(=O)C)c(C)c6\C=C\7/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=C2N3[Mg]n56)\[C@H](C)/C/4=C/C

> <MMDid>
8212

> <Molecular_Formula>
C55H72MgN4O6

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1011.449654

$$$$

  SciTegic01210910582D

 54 61  0  0  1  0            999 V2000
    6.8252   -5.0901    0.0000 C   0  0  2  0  0  0
    7.5334   -5.5073    0.0000 C   0  0  2  0  0  0
    6.8343   -4.2662    0.0000 O   0  0
    6.1081   -5.4926    0.0000 C   0  0
    8.2536   -5.1065    0.0000 C   0  0  1  0  0  0
    7.5274   -6.3328    0.0000 O   0  0
    7.5514   -3.8596    0.0000 C   0  0  2  0  0  0
    6.0944   -6.3176    0.0000 O   0  5
    5.3970   -5.0736    0.0000 O   0  0
    8.2595   -4.2809    0.0000 C   0  0  2  0  0  0
    8.9617   -5.5237    0.0000 O   0  0
    8.9797   -3.8761    0.0000 O   0  0
    7.5527   -3.0375    0.0000 O   0  0
    7.5355   -0.0542    0.0000 C   0  0  2  0  0  0
    6.8776    0.3217    0.0000 C   0  0
    8.1934    0.3286    0.0000 C   0  0  2  0  0  0
    7.5424   -0.8017    0.0000 C   0  0
    6.8707    1.0762    0.0000 C   0  0
    6.2266   -0.0508    0.0000 C   0  0
    8.1831    1.0900    0.0000 C   0  0  1  0  0  0
    8.9168    0.1044    0.0000 C   0  0
    6.8983   -1.1810    0.0000 C   0  0
    8.1831   -1.1707    0.0000 C   0  0
    7.5217    1.4616    0.0000 C   0  0  2  0  0  0
    6.2197    1.4478    0.0000 C   0  0
    5.5714    0.3251    0.0000 C   0  0
    8.9030    1.3306    0.0000 C   0  0
    9.3547    0.7176    0.0000 O   0  0
    9.1616   -0.5983    0.0000 O   0  0
    6.8948   -1.9251    0.0000 C   0  0
    8.1934   -1.9148    0.0000 C   0  0
    6.8810    2.7402    0.0000 O   0  0
    5.5714    1.0693    0.0000 C   0  0
    4.8617    0.0941    0.0000 O   0  0
    7.5492   -2.2900    0.0000 C   0  0
    6.2508   -2.3003    0.0000 O   0  0
    8.8409   -2.2796    0.0000 O   0  0
    6.2059    2.2781    0.0000 C   0  0
    4.8617    1.2927    0.0000 O   0  0
    4.4315    0.7003    0.0000 C   0  0
    5.6025   -1.9320    0.0000 C   0  0
    9.4858   -1.9044    0.0000 C   0  0
    5.6128    2.9775    0.0000 O   0  0
    5.4100    2.5609    0.0000 C   0  0
    4.3832    2.5954    0.0000 C   0  0
    4.0625    2.1609    0.0000 C   0  0
    5.4100    1.8168    0.0000 O   0  0
    3.5736    2.8333    0.0000 C   0  0
    3.7839    3.2499    0.0000 C   0  0
    3.3391    2.3574    0.0000 O   0  0
    2.2294    2.4333    0.0000 O   0  0
    2.5501    2.8678    0.0000 O   0  0
    1.7405    3.0982    0.0000 C   0  0
    0.9964    3.0982    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 13  1  1
 10 12  1  6
  7 10  1  0
  1  2  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  1  0
 19 26  2  0
 20 27  1  1
 21 28  1  0
 21 29  2  0
 22 30  2  0
 23 31  1  0
 24 32  1  1
 25 33  2  0
 26 34  1  0
 30 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 13  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 38 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 48 51  1  0
 49 52  1  0
 51 53  1  0
 53 54  1  0
 20 24  1  0
 26 33  1  0
 27 28  1  0
 31 35  2  0
 39 40  1  0
 46 48  1  0
 52 53  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C11245

> <Synonyms>
Glucuronosyletoposide
 Etoposide glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glucuronosyletoposide

> <Canonical_Smiles>
COc1cc(cc(OC)c1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)[C@H](OC5OC6COC(C)OC6C(O)C5O)c7cc8OCOc8cc37

> <MMDid>
8213

> <Molecular_Formula>
C35H39O19

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
763.208011

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
   13.6266   -8.4280    0.0000 O   0  0
   12.9260   -9.7124    0.0000 O   0  0
   12.9260  -10.5291    0.0000 C   0  0  1  0  0  0
   13.6339  -10.9333    0.0000 C   0  0  2  0  0  0
   14.3418  -10.5291    0.0000 C   0  0  1  0  0  0
   14.3418   -9.7124    0.0000 C   0  0  2  0  0  0
   13.6339   -9.3000    0.0000 C   0  0  2  0  0  0
   12.2202  -10.9337    0.0000 C   0  0
   11.5096  -10.5299    0.0000 O   0  5
   12.2206  -11.7504    0.0000 O   0  0
   13.6350  -11.7500    0.0000 O   0  0
   15.0482  -10.9328    0.0000 O   0  0
   15.0482   -9.3005    0.0000 O   0  0
   14.3266   -6.3878    0.0000 C   0  0  1  0  0  0
   15.0376   -5.9767    0.0000 C   0  0  1  0  0  0
   13.6259   -5.9802    0.0000 C   0  0  1  0  0  0
   14.3266   -7.1988    0.0000 C   0  0
   15.0480   -5.1760    0.0000 C   0  0  1  0  0  0
   16.4142   -5.9940    0.0000 C   0  0
   12.9113   -6.3878    0.0000 C   0  0  2  0  0  0
   13.6259   -5.1656    0.0000 C   0  0
   13.6259   -7.5988    0.0000 C   0  0  1  0  0  0
   15.7411   -4.7932    0.0000 C   0  0  2  0  0  0
   14.3266   -4.7656    0.0000 C   0  0
   15.0583   -4.3684    0.0000 C   0  0
   16.4211   -5.1967    0.0000 C   0  0
   12.9044   -7.1885    0.0000 C   0  0  2  0  0  0
   12.2141   -5.9802    0.0000 C   0  0
   12.9113   -5.5698    0.0000 C   0  0
   15.7549   -3.9857    0.0000 C   0  0  1  0  0  0
   12.2038   -7.5885    0.0000 C   0  0
   11.4996   -6.3878    0.0000 C   0  0
   16.4591   -3.5884    0.0000 C   0  0
   15.0549   -3.3918    0.0000 C   0  0
   11.4892   -7.1885    0.0000 C   0  0  1  0  0  0
   17.1529   -4.0064    0.0000 C   0  0
   10.7747   -7.5885    0.0000 O   0  0
   17.8605   -3.6132    0.0000 C   0  0
   18.5543   -4.0270    0.0000 O   0  0
   17.8708   -2.8056    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
  8 10  2  0
  4 11  1  6
  5 12  1  1
  6 13  1  6
  7  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 15 19  1  1
 16 20  1  0
 16 21  1  1
 17 22  1  0
 18 23  1  0
 18 24  1  0
 18 25  1  1
 19 26  1  0
 20 27  1  0
 20 28  1  0
 20 29  1  1
 23 30  1  0
 27 31  1  6
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  1  0
 33 36  1  0
 35 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  2  0
 21 24  1  0
 22 27  1  0
 23 26  1  1
 32 35  1  0
 22  1  1  6
M  CHG  1   9  -1
M  END
> <Source_Id>
C11246
LMST05010016

> <Synonyms>
6alpha-Glucuronosylhyodeoxycholate
LMST05010016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
6alpha-Glucuronosylhyodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)[O-])[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
8214

> <Molecular_Formula>
C30H47O10

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
567.316376

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   24.9585  -17.1429    0.0000 C   0  0
   24.2588  -15.9302    0.0000 C   0  0
   23.5592  -17.1429    0.0000 C   0  0
   30.6955  -16.9097    0.0000 C   0  0
   31.9549  -17.6094    0.0000 N   0  0
   29.5294  -17.6094    0.0000 C   0  0
   30.6955  -15.5104    0.0000 C   0  0
   31.9549  -19.0087    0.0000 C   0  0
   33.1209  -16.9097    0.0000 C   0  0
   28.3167  -16.9097    0.0000 C   0  0
   29.5294  -19.0087    0.0000 Cl  0  0
   31.9082  -14.8108    0.0000 C   0  0
   29.5294  -14.8108    0.0000 C   0  0
   32.6545  -20.2213    0.0000 C   0  0  2  0  0  0
   31.2553  -20.2213    0.0000 C   0  0
   33.1209  -15.5104    0.0000 C   0  0
   27.1040  -17.7959    0.0000 N   0  0
   28.3167  -15.5104    0.0000 C   0  0
   31.9082  -13.4114    0.0000 O   0  0
   34.3337  -14.8108    0.0000 C   0  0
   26.2644  -16.6765    0.0000 C   0  0
   26.3111  -18.9620    0.0000 C   0  0
   27.1040  -14.8108    0.0000 F   0  0
   35.5464  -15.5104    0.0000 O   0  0
   34.3337  -13.4114    0.0000 O   0  0
   24.9585  -18.5422    0.0000 C   0  0  1  0  0  0
   33.8672  -20.9210    0.0000 F   0  0
   23.8390  -19.3351    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  1
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 10 18  1  0
 12 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 20 25  2  0
 21  1  1  0
 22 26  1  0
 12 16  1  0
 13 18  2  0
 14 15  1  0
  1 26  1  0
  3  2  1  0
 14 27  1  1
 26 28  1  1
M  END
> <Source_Id>
C11248

> <Synonyms>
DU-6859
 Sitafloxacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DU-6859

> <Canonical_Smiles>
N[C@@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN(C5C[C@@H]5F)c4c3Cl)C(=O)O

> <MMDid>
8215

> <Molecular_Formula>
C19H18ClF2N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.10047611

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
    2.2625  -15.3500    0.0000 C   0  0
    2.2625  -16.1750    0.0000 C   0  0
    2.9787  -16.5875    0.0000 C   0  0
    3.6907  -16.1750    0.0000 C   0  0
    3.6907  -15.3500    0.0000 C   0  0
    2.9787  -14.9375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
M  END
> <Source_Id>
C11249
CPD-8923
DB03561

> <Synonyms>
Cyclohexane
cyclohexane
Cyclohexane

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Cyclohexane

> <Canonical_Smiles>
C1CCCCC1

> <MMDid>
8216

> <Molecular_Formula>
C6H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.0939

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
    7.8941   -3.1579    0.0000 C   0  0
    8.5611   -3.6517    0.0000 C   0  0
    7.1969   -3.5931    0.0000 C   0  0
    7.8768   -2.3358    0.0000 C   0  0
    9.3591   -3.4448    0.0000 C   0  0
    8.2259   -4.4083    0.0000 C   0  0
    6.4712   -3.2027    0.0000 C   0  0
    7.2245   -4.4152    0.0000 O   0  0
    7.1486   -1.9419    0.0000 C   0  0
    8.5059   -1.8005    0.0000 C   0  0
    9.6943   -2.6917    0.0000 C   0  0
   10.0225   -3.9421    0.0000 C   0  0
    8.6094   -5.1443    0.0000 C   0  0
    6.4471   -2.3772    0.0000 C   0  0
    5.7698   -3.6379    0.0000 O   0  0
    6.5230   -4.8504    0.0000 C   0  0
    9.3177   -1.9592    0.0000 C   0  0
   10.4681   -3.1096    0.0000 N   0  0
   10.0536   -4.7677    0.0000 C   0  0
    9.4211   -5.2995    0.0000 C   0  0
    5.7216   -1.9867    0.0000 O   0  0
    5.0449   -3.2475    0.0000 C   0  0
   10.8060   -5.0995    0.0000 O   0  0
    9.6322   -6.0974    0.0000 O   0  0
    5.6940   -1.1612    0.0000 C   0  0
    9.0445   -6.6781    0.0000 C   0  0
   11.2134   -2.6494    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  2  0
 14 21  1  0
 15 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 24 26  1  0
  9 14  2  0
 11 17  1  0
 19 20  1  0
 18 27  1  0
M  END
> <Source_Id>
C11250

> <Synonyms>
Demecolcine
 Colcemid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demecolcine

> <Canonical_Smiles>
CNC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13

> <MMDid>
8217

> <Molecular_Formula>
C21H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.173274

$$$$

  SciTegic01210910582D

 45 48  0  0  1  0            999 V2000
   13.1875  -16.2542    0.0000 C   0  0
   13.1875  -17.0709    0.0000 C   0  0  1  0  0  0
   13.8995  -17.4792    0.0000 C   0  0
   13.8995  -15.8459    0.0000 C   0  0
   14.6032  -16.2542    0.0000 C   0  0  1  0  0  0
   14.5997  -17.0709    0.0000 C   0  0
   15.3040  -17.4822    0.0000 C   0  0
   16.0119  -17.0770    0.0000 C   0  0
   15.3110  -15.8489    0.0000 C   0  0  2  0  0  0
   16.0119  -16.2620    0.0000 C   0  0  2  0  0  0
   16.0254  -14.6330    0.0000 C   0  0
   15.3178  -15.0344    0.0000 C   0  0
   16.7305  -15.0461    0.0000 C   0  0  1  0  0  0
   16.7205  -15.8581    0.0000 C   0  0  1  0  0  0
   18.1248  -15.8753    0.0000 C   0  0
   18.1347  -15.0633    0.0000 C   0  0
   17.4376  -14.6487    0.0000 C   0  0  2  0  0  0
   12.4791  -17.4750    0.0000 O   0  0
   11.7708  -17.0667    0.0000 C   0  0
   11.0583  -17.4708    0.0000 C   0  0
   10.3499  -17.0625    0.0000 C   0  0
   11.7666  -16.2500    0.0000 O   0  0
   14.5958  -15.4376    0.0000 C   0  0
   17.4333  -13.8292    0.0000 C   0  0  1  0  0  0
   18.1375  -13.4167    0.0000 C   0  0
   18.8458  -13.8250    0.0000 C   0  0
   19.5500  -13.4125    0.0000 C   0  0
   20.2541  -13.8208    0.0000 C   0  0
   20.2499  -14.6375    0.0000 C   0  0
   20.9583  -13.4084    0.0000 C   0  0
   16.7250  -14.2292    0.0000 C   0  0
    9.6444  -17.4718    0.0000 C   0  0
    8.9377  -17.0644    0.0000 C   0  0
    8.2279  -17.4737    0.0000 C   0  0
    7.5212  -17.0664    0.0000 C   0  0
    6.8156  -17.4756    0.0000 C   0  0
    6.8167  -18.2923    0.0000 C   0  0
    7.5234  -18.6997    0.0000 C   0  0
    8.2250  -18.2875    0.0000 C   0  0
    8.9333  -18.6917    0.0000 C   0  0
    9.6375  -18.2833    0.0000 C   0  0
   10.3417  -18.6875    0.0000 C   0  0
   11.0458  -18.2792    0.0000 C   0  0
   11.7542  -18.6833    0.0000 C   0  0
   16.7249  -13.4248    0.0000 C   0  0
 17 16  1  1
  5 23  1  1
 17 13  1  0
 17 24  1  0
 14 15  1  1
 10  8  1  6
  2 18  1  1
 24 25  1  0
  9  5  1  0
 25 26  1  0
 18 19  1  0
 26 27  1  0
  5  4  1  0
 27 28  1  0
 19 20  1  0
 28 29  1  0
  4  1  1  0
 28 30  1  0
 20 21  1  0
  1  2  1  0
 13 31  1  1
 21 32  1  0
  9 10  1  0
 32 33  1  0
 19 22  2  0
 33 34  1  0
 10 14  1  0
 34 35  1  0
 13 11  1  0
 35 36  1  0
 11 12  1  0
 36 37  1  0
  9 12  1  1
 37 38  1  0
  2  3  1  0
 38 39  1  0
  3  6  1  0
 39 40  1  0
  5  6  1  0
 40 41  1  0
  6  7  2  0
 41 42  1  0
  7  8  1  0
 42 43  1  0
 13 14  1  0
 43 44  1  0
 15 16  1  0
 24 45  1  6
M  END
> <Source_Id>
C11251
HMDB00885
LMST01020005

> <Synonyms>
Cholesteryl palmitate
CE(16:0)
LMST01020005

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cholesteryl palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
8218

> <Molecular_Formula>
C43H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.58453

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    3.7667   -6.7167    0.0000 C   0  0
    3.7667   -7.5417    0.0000 C   0  0
    4.4829   -7.9542    0.0000 C   0  0
    5.1949   -7.5417    0.0000 C   0  0
    5.1949   -6.7167    0.0000 C   0  0
    4.4829   -6.3042    0.0000 C   0  0
    4.4750   -5.4792    0.0000 Cl  0  0
    4.4750   -8.7792    0.0000 Cl  0  0
    5.9042   -6.3000    0.0000 O   0  0
    3.0500   -7.9500    0.0000 O   0  0
    2.3333   -7.5375    0.0000 C   0  0
    6.6167   -6.7125    0.0000 C   0  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  3  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  2 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  9 12  1  0
M  END
> <Source_Id>
C11252

> <Synonyms>
Chloroneb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloroneb

> <Canonical_Smiles>
COc1cc(Cl)c(OC)cc1Cl

> <MMDid>
8219

> <Molecular_Formula>
C8H8Cl2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.99013542

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   21.6277  -15.8074    0.0000 C   0  0  2  0  0  0
   21.6277  -17.2070    0.0000 N   0  0
   22.8399  -17.9067    0.0000 C   0  0
   24.0521  -17.2070    0.0000 C   0  0
   24.0521  -15.8074    0.0000 C   0  0
   22.8399  -15.1076    0.0000 S   0  0
   20.2280  -15.8074    0.0000 C   0  0  1  0  0  0
   20.2280  -17.2070    0.0000 C   0  0
   19.0160  -15.1076    0.0000 N   0  0
   17.8035  -15.8074    0.0000 C   0  0
   17.8035  -17.2070    0.0000 O   0  0
   19.0160  -17.9067    0.0000 O   0  0
   16.5914  -15.1076    0.0000 C   0  0  2  0  0  0
   25.2828  -17.9179    0.0000 C   0  0
   22.8399  -19.3063    0.0000 C   0  0
   21.6108  -20.0160    0.0000 O   0  0
   24.0351  -19.9965    0.0000 O   0  5
   26.4920  -17.2200    0.0000 N   0  3
   27.7044  -17.9200    0.0000 C   0  0
   28.9169  -17.2200    0.0000 C   0  0
   28.9169  -15.8201    0.0000 C   0  0
   27.7044  -15.1201    0.0000 C   0  0
   26.4920  -15.8201    0.0000 C   0  0
   30.1237  -15.1233    0.0000 C   0  0
   31.3161  -15.8119    0.0000 N   0  0
   30.1238  -13.7199    0.0000 O   0  0
   15.3726  -15.8113    0.0000 S   0  0
   16.5914  -13.7200    0.0000 C   0  0
   15.3723  -17.2197    0.0000 O   0  0
   15.3726  -14.4113    0.0000 O   0  0
   13.9726  -15.8113    0.0000 O   0  0
   17.8028  -13.0206    0.0000 C   0  0
   17.8028  -11.6206    0.0000 C   0  0
   16.5903  -10.9206    0.0000 C   0  0
   15.3790  -11.6200    0.0000 C   0  0
   15.3790  -13.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 13 28  1  6
 27 29  2  0
 27 30  2  0
 27 31  1  0
 28 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 36  1  0
M  CHG  2  17  -1  18   1
M  END
> <Source_Id>
C11253

> <Synonyms>
Cefsulodin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefsulodin

> <Canonical_Smiles>
NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)[O-])cc1

> <MMDid>
8220

> <Molecular_Formula>
C22H20N4O8S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.072258

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    7.5000   -4.6208    0.0000 C   0  0
    7.5000   -5.4500    0.0000 C   0  0
    8.2204   -5.8666    0.0000 C   0  0
    8.2204   -4.2083    0.0000 C   0  0
    8.9365   -4.6208    0.0000 C   0  0
    8.9330   -5.4500    0.0000 C   0  0
    9.6499   -5.8697    0.0000 C   0  0
    9.6569   -4.2114    0.0000 C   0  0
   10.3738   -4.6269    0.0000 C   0  0
   10.3664   -5.4540    0.0000 C   0  0
   11.0793   -5.8759    0.0000 C   0  0
   11.7957   -5.4669    0.0000 C   0  0
   11.8073   -4.6398    0.0000 C   0  0
   11.0942   -4.2220    0.0000 C   0  0
    9.6500   -3.3791    0.0000 O   0  0
    9.6417   -6.6958    0.0000 O   0  0
   11.0875   -3.3916    0.0000 C   0  0
   12.5167   -4.2208    0.0000 C   0  0
   13.2334   -4.6333    0.0000 O   0  0
   12.5125   -3.3916    0.0000 O   0  0
   12.5083   -5.8833    0.0000 O   0  0
    8.2214   -3.3791    0.0000 O   0  0
    8.2125   -6.6958    0.0000 O   0  0
    6.7791   -5.8625    0.0000 O   0  0
    6.7841   -4.2030    0.0000 C   0  0  1  0  0  0
    6.7929   -3.3719    0.0000 O   0  0
    6.0812   -2.9468    0.0000 C   0  0  1  0  0  0
    5.3566   -3.3567    0.0000 C   0  0  2  0  0  0
    5.3478   -4.1878    0.0000 C   0  0  1  0  0  0
    6.0637   -4.6088    0.0000 C   0  0  1  0  0  0
    6.0838   -2.1153    0.0000 C   0  0
    4.6408   -2.9274    0.0000 O   0  0
    4.6211   -4.5857    0.0000 O   0  0
    6.8000   -1.7086    0.0000 O   0  0
    6.0451   -5.4328    0.0000 O   0  0
 14 17  1  0
  9  8  1  0
 13 18  1  0
  8  5  1  0
 18 19  1  0
  5  4  2  0
 18 20  2  0
  4  1  1  0
 12 21  1  0
  4 22  1  0
  1  2  2  0
  3 23  1  0
  2  3  1  0
  2 24  1  0
  3  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 14  9  1  0
 27 31  1  1
  5  6  1  0
 28 32  1  6
  8 15  2  0
 29 33  1  1
 25  1  1  6
  6  7  1  0
  7 16  2  0
 31 34  1  0
  7 10  1  0
 30 35  1  6
M  END
> <Source_Id>
C11254

> <Synonyms>
Carmine
 Carminic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carmine

> <Canonical_Smiles>
Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12

> <MMDid>
8221

> <Molecular_Formula>
C22H20O13

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.090395

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    7.1083   -7.1333    0.0000 C   0  0
    7.1125   -7.9624    0.0000 C   0  0
    6.3959   -8.3827    0.0000 C   0  0
    5.6752   -7.9696    0.0000 C   0  0
    5.6710   -7.1405    0.0000 C   0  0
    6.3876   -6.7244    0.0000 C   0  0
   10.6916   -5.9124    0.0000 C   0  0
   10.6916   -6.7416    0.0000 C   0  0
    9.9713   -7.1541    0.0000 S   0  0
    9.2551   -6.7416    0.0000 C   0  0
    9.2551   -5.9124    0.0000 C   0  0
    9.9713   -5.4958    0.0000 O   0  0
    8.5362   -5.4963    0.0000 C   0  0
    8.5375   -7.1458    0.0000 C   0  0
    7.8291   -6.7291    0.0000 N   0  0
    8.5307   -7.9749    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
  6  1  1  0
 11 13  1  0
 10 14  1  0
  1  2  2  0
 14 15  1  0
 15  1  1  0
  2  3  1  0
 14 16  2  0
  3  4  2  0
  4  5  1  0
M  END
> <Source_Id>
C11255
DB04657

> <Synonyms>
Carboxin
Carboxin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Carboxin

> <Canonical_Smiles>
CC1=C(SCCO1)C(=O)Nc2ccccc2

> <MMDid>
8222

> <Molecular_Formula>
C12H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.0667

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
    5.6708   -8.6583    0.0000 C   0  0
    5.6708   -9.4875    0.0000 C   0  0
    6.3912   -9.9000    0.0000 C   0  0
    7.1074   -9.4875    0.0000 C   0  0
    7.1074   -8.6583    0.0000 C   0  0
    6.3912   -8.2417    0.0000 C   0  0
    6.3922   -7.4125    0.0000 C   0  0
    7.1114   -7.0009    0.0000 O   0  0
    7.8253   -7.4143    0.0000 C   0  0
    8.5445   -7.0027    0.0000 N   0  0
    7.8243   -8.2435    0.0000 O   0  0
    8.5455   -6.1735    0.0000 C   0  0  2  0  0  0
    9.2647   -5.7578    0.0000 C   0  0
    9.2657   -4.9286    0.0000 O   0  0
    9.9828   -6.1753    0.0000 N   0  0
    7.8274   -5.7560    0.0000 C   0  0
    7.8285   -4.9268    0.0000 C   0  0
    7.1145   -4.5134    0.0000 C   0  0
    8.5476   -4.5152    0.0000 C   0  0
   10.7020   -5.7596    0.0000 C   0  0  2  0  0  0
   11.4201   -6.1772    0.0000 C   0  0
   12.1392   -5.7614    0.0000 O   0  0
   10.7030   -4.9304    0.0000 C   0  0
   11.4222   -4.5188    0.0000 C   0  0
   12.1403   -4.9322    0.0000 C   0  0
   12.8594   -4.5206    0.0000 C   0  0
 12 13  1  0
 13 14  2  0
  6  7  1  0
 13 15  1  0
  1  2  2  0
 12 16  1  1
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  3  4  2  0
 15 20  1  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
 21 22  2  0
  9 11  2  0
 20 23  1  1
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
M  END
> <Source_Id>
C11256

> <Synonyms>
Calpeptin
 N-Cbz-leu-nleu-al

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calpeptin

> <Canonical_Smiles>
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O

> <MMDid>
8223

> <Molecular_Formula>
C20H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.220558

$$$$

  SciTegic01210910582D

 71 75  0  0  0  0            999 V2000
   12.7253  -15.8145    0.0000 C   0  0
   13.4243  -16.9605    0.0000 C   0  0
   13.4902  -16.1351    0.0000 O   0  0
   12.0049  -15.4018    0.0000 C   0  0
   13.4477  -15.4053    0.0000 C   0  0
   12.0083  -14.5667    0.0000 C   0  0
   11.2904  -15.8122    0.0000 C   0  0
   13.4546  -14.5736    0.0000 C   0  0
   14.1725  -15.8122    0.0000 C   0  0
   11.2904  -14.1453    0.0000 C   0  0
   12.7332  -14.1487    0.0000 O   0  0
   10.5655  -15.4018    0.0000 C   0  0
   14.1794  -14.1591    0.0000 C   0  0
   14.8905  -15.4156    0.0000 C   0  0
   10.5655  -14.5667    0.0000 C   0  0
   14.8974  -14.5874    0.0000 C   0  0
   12.6188  -17.1517    0.0000 C   0  0
   12.1904  -16.4460    0.0000 C   0  0
   11.3665  -16.4626    0.0000 C   0  0
   10.9710  -17.1849    0.0000 C   0  0
   11.3953  -17.8907    0.0000 C   0  0
   12.2191  -17.8741    0.0000 C   0  0
   14.0550  -17.4971    0.0000 O   0  0
    9.8508  -14.1504    0.0000 O   0  0
   15.6203  -14.1782    0.0000 O   0  0
    9.8503  -13.3212    0.0000 C   0  0
    9.1314  -12.9092    0.0000 C   0  0
   10.5646  -12.9083    0.0000 O   0  0
   15.6289  -13.3491    0.0000 C   0  0
   16.3477  -12.9440    0.0000 C   0  0
   14.9146  -12.9291    0.0000 O   0  0
    9.8500  -15.8125    0.0000 C   0  0
    9.1333  -15.4042    0.0000 N   0  0
    8.4167  -15.8167    0.0000 C   0  0
   15.6000  -15.8250    0.0000 C   0  0
   16.3167  -15.4125    0.0000 N   0  0
   17.0333  -15.8250    0.0000 C   0  0
    9.1315  -14.5750    0.0000 C   0  0
   16.3167  -14.5833    0.0000 C   0  0
   17.0353  -14.1667    0.0000 C   0  0
   17.7539  -14.5833    0.0000 O   0  0
   18.4726  -14.1667    0.0000 C   0  0
   17.0323  -16.6542    0.0000 C   0  0
    8.4177  -16.6458    0.0000 C   0  0
    8.4120  -14.1599    0.0000 C   0  0
    7.6943  -14.5781    0.0000 O   0  0
    6.9747  -14.1630    0.0000 C   0  0
   17.0292  -13.3333    0.0000 O   0  0
    8.4042  -13.3292    0.0000 O   0  0
   17.7505  -17.0717    0.0000 O   0  0
   17.7495  -17.9009    0.0000 C   0  0
   16.3132  -17.0700    0.0000 O   0  0
    7.6995  -17.0634    0.0000 O   0  0
    7.7005  -17.8925    0.0000 C   0  0
    9.1368  -17.0616    0.0000 O   0  0
   19.1912  -14.5833    0.0000 O   0  0
   19.9099  -14.1667    0.0000 C   0  0
   20.6285  -14.5833    0.0000 C   0  0
   19.9099  -13.3375    0.0000 O   0  0
    6.2570  -14.5813    0.0000 O   0  0
    5.5374  -14.1662    0.0000 C   0  0
    4.8197  -14.5844    0.0000 C   0  0
    5.5356  -13.3370    0.0000 O   0  0
   18.4676  -18.3142    0.0000 O   0  0
   18.4667  -19.1434    0.0000 C   0  0
   19.1848  -19.5609    0.0000 C   0  0
   17.7475  -19.5592    0.0000 O   0  0
    6.9824  -18.3059    0.0000 O   0  0
    6.9833  -19.1350    0.0000 C   0  0
    6.2652  -19.5526    0.0000 C   0  0
    7.7025  -19.5509    0.0000 O   0  0
 13 16  2  0
 33 34  1  0
  8 11  1  0
 14 35  1  0
 12 15  1  0
 35 36  1  0
 14 16  1  0
 36 37  1  0
  2  3  1  0
 33 38  1  0
  3  1  1  0
 36 39  1  0
 39 40  1  0
  1 18  1  0
 40 41  1  0
 17  2  1  0
 41 42  1  0
  1  4  1  0
 37 43  1  0
 17 18  2  0
 34 44  1  0
 18 19  1  0
 38 45  1  0
 19 20  2  0
 45 46  1  0
 20 21  1  0
 46 47  1  0
 21 22  2  0
 40 48  2  0
 22 17  1  0
 45 49  2  0
  1  5  1  0
 43 50  1  0
  2 23  2  0
 50 51  1  0
  4  6  2  0
 43 52  2  0
 15 24  1  0
 44 53  1  0
  4  7  1  0
 53 54  1  0
 16 25  1  0
 44 55  2  0
  5  8  2  0
 42 56  1  0
 24 26  1  0
 56 57  1  0
  5  9  1  0
 57 58  1  0
 26 27  1  0
 57 59  2  0
  6 10  1  0
 47 60  1  0
 26 28  2  0
 60 61  1  0
  6 11  1  0
 61 62  1  0
 25 29  1  0
 61 63  2  0
  7 12  2  0
 51 64  1  0
 29 30  1  0
 64 65  1  0
  8 13  1  0
 65 66  1  0
 29 31  2  0
 65 67  2  0
  9 14  2  0
 54 68  1  0
 12 32  1  0
 68 69  1  0
 10 15  2  0
 69 70  1  0
 32 33  1  0
 69 71  2  0
M  END
> <Source_Id>
C11257

> <Synonyms>
Calcein AM

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcein AM

> <Canonical_Smiles>
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)Cc1cc2c(Oc3cc(OC(=O)C)c(CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)cc3C24OC(=O)c5ccccc45)cc1OC(=O)C

> <MMDid>
8224

> <Molecular_Formula>
C46H46N2O23

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.249143

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    9.0916   -6.9667    0.0000 C   0  0
    9.0916   -7.7958    0.0000 C   0  0
    8.3713   -8.2125    0.0000 C   0  0
    7.6551   -7.7958    0.0000 C   0  0
    7.6551   -6.9667    0.0000 C   0  0
    8.3713   -6.5542    0.0000 C   0  0
    6.9416   -6.5542    0.0000 O   0  0
    6.2250   -6.9625    0.0000 C   0  0
    5.5083   -6.5500    0.0000 C   0  0
    4.7958   -6.9583    0.0000 C   0  0
    4.0791   -6.5458    0.0000 C   0  0
    6.2242   -7.7965    0.0000 N   0  0
    6.8947   -8.2871    0.0000 C   0  0
    6.6381   -9.0754    0.0000 N   0  0
    5.8089   -9.0734    0.0000 C   0  0
    5.5515   -8.2841    0.0000 N   0  0
    5.5125   -5.7208    0.0000 O   0  0
    4.0833   -7.3667    0.0000 C   0  0
    4.7917   -7.7833    0.0000 C   0  0
    9.8040   -8.2038    0.0000 C   0  0
    9.8043   -9.0288    0.0000 C   0  0
   10.5190   -9.4410    0.0000 C   0  0
   11.2333   -9.0282    0.0000 C   0  0
   11.2329   -8.2032    0.0000 C   0  0
   10.5182   -7.7910    0.0000 C   0  0
  5  7  1  0
  1  2  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  8 12  1  0
  7  8  1  0
  2  3  1  0
  9 17  1  0
  8  9  1  0
 10 18  1  0
  3  4  2  0
 10 19  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  2 20  1  0
M  END
> <Source_Id>
C11258

> <Synonyms>
Bitertanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bitertanol

> <Canonical_Smiles>
CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3

> <MMDid>
8225

> <Molecular_Formula>
C20H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.179027

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   -2.6042   -6.3917    0.0000 C   0  0
   -3.4292   -6.3917    0.0000 C   0  0
    2.5125   -5.1417    0.0000 C   0  0  1  0  0  0
    3.2250   -4.7250    0.0000 C   0  0
    1.6292   -6.6625    0.0000 C   0  0
    2.0375   -7.3750    0.0000 O   0  0
   -0.1167   -3.6292    0.0000 C   0  0
   -0.5333   -2.9125    0.0000 O   0  0
    1.0542   -5.1333    0.0000 O   0  0
    1.6375   -3.6292    0.0000 N   0  0
   -0.9958   -5.1458    0.0000 C   0  0  1  0  0  0
   -0.1208   -6.6625    0.0000 N   0  0
   -0.4083   -5.1292    0.0000 C   0  0
   -1.1417   -6.3917    0.0000 C   0  0
    3.9375   -5.1375    0.0000 O   0  0
    3.2208   -3.9000    0.0000 C   0  0
    2.5042   -3.4875    0.0000 C   0  0
   -1.4125   -4.4292    0.0000 O   0  0
    3.2167   -3.0750    0.0000 O   0  0
    3.9333   -3.4833    0.0000 C   0  0
    4.6458   -3.8958    0.0000 O   0  0
 11 12  1  0
 12  5  1  0
  7  8  2  0
  9 13  1  0
  1  2  2  0
 13 14  1  0
  1 14  1  0
 11  1  1  1
  3  9  1  1
  4 15  1  0
  5  6  2  0
  4 16  1  0
  7 10  1  0
 16 17  1  0
 10  3  1  0
 11 18  1  0
  3  5  1  0
 16 19  1  0
  3  4  1  0
 16 20  1  0
  7 11  1  0
 20 21  1  0
M  END
> <Source_Id>
C11259

> <Synonyms>
Bicozamycin
 Bicyclomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bicozamycin

> <Canonical_Smiles>
CC(O)(CO)C(O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2

> <MMDid>
8226

> <Molecular_Formula>
C12H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.111403

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    5.0561  -12.0495    0.0000 C   0  0
    4.3887  -11.6639    0.0000 C   0  0
    5.0561  -12.8376    0.0000 C   0  0
    5.7237  -11.6742    0.0000 C   0  0
    5.0803  -10.9784    0.0000 N   0  0
    3.7169  -12.0495    0.0000 O   0  0
    6.4057  -12.0598    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  4  7  1  0
M  END
> <Source_Id>
C11260

> <Synonyms>
2-Amino-2-methyl-1,3-propandiol
 Aminomethyl propanediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-2-methyl-1,3-propandiol

> <Canonical_Smiles>
CC(N)(CO)CO

> <MMDid>
8227

> <Molecular_Formula>
C4H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.078979

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
    5.0667  -11.4666    0.0000 N   0  0
    4.3958  -11.9473    0.0000 C   0  0
    4.6469  -12.7342    0.0000 N   0  0
    5.4730  -12.7370    0.0000 C   0  0
    5.7297  -11.9519    0.0000 N   0  0
    5.9562  -13.4057    0.0000 N   0  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
M  END
> <Source_Id>
C11261

> <Synonyms>
3-Amino-1,2,4-triazole
 Amitrole
 Aminotriazole
 2-Amino-1,3,4-triazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-1,2,4-triazole

> <Canonical_Smiles>
Nc1nc[nH]n1

> <MMDid>
8228

> <Molecular_Formula>
C2H4N4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.043596

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   25.6140  -16.9995    0.0000 C   0  0  1  0  0  0
   26.9502  -16.5672    0.0000 N   0  0
   25.1814  -18.3267    0.0000 C   0  0  1  0  0  0
   24.4798  -16.1753    0.0000 O   0  0
   23.7782  -18.3267    0.0000 C   0  0  1  0  0  0
   23.3456  -16.9995    0.0000 C   0  0  1  0  0  0
   22.9599  -19.4606    0.0000 O   0  0
   22.0128  -16.5669    0.0000 C   0  0
   20.9782  -17.5082    0.0000 O   0  0
   26.0029  -19.4585    0.0000 O   0  0
   27.1741  -15.1864    0.0000 C   0  0
   28.0341  -17.4515    0.0000 C   0  0
   29.3419  -16.9551    0.0000 N   0  0
   29.5658  -15.5742    0.0000 C   0  0
   28.4820  -14.6899    0.0000 N   0  0
   27.8086  -18.8408    0.0000 O   0  0
   30.8739  -15.0776    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  6
  6  8  1  1
  8  9  1  0
  5  6  1  0
  3 10  1  6
  2 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  2  0
 12 16  2  0
 14 17  1  0
M  END
> <Source_Id>
C11262
DB00928

> <Synonyms>
5-Azacytidine
 Azacitidine
Azacitidine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5-Azacytidine

> <Canonical_Smiles>
NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
8229

> <Molecular_Formula>
C8H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.080771

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
    5.1504  -13.3490    0.0000 C   0  0
    4.4324  -12.9276    0.0000 C   0  0
    5.1435  -14.1773    0.0000 C   0  0
    5.9408  -13.0966    0.0000 N   0  0
    4.4324  -12.0992    0.0000 N   0  0
    3.7111  -13.3387    0.0000 N   0  0
    5.9270  -14.4393    0.0000 N   0  0
    4.4221  -14.5876    0.0000 N   0  0
    6.4242  -13.7732    0.0000 C   0  0
    5.1539  -11.6855    0.0000 C   0  0
    3.7042  -14.1669    0.0000 C   0  0
    5.1470  -10.8572    0.0000 C   0  0
    5.8593  -10.4377    0.0000 C   0  0
    5.8524   -9.6093    0.0000 C   0  0
    5.1310   -9.2032    0.0000 C   0  0
    4.4165   -9.6213    0.0000 C   0  0
    4.4234  -10.4497    0.0000 C   0  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
  7  9  1  0
  8 11  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <Source_Id>
C11263
CPD-4604

> <Synonyms>
6-Benzylaminopurine
 N-Benzyladenine
 N6-Benzyladenine
benzyladenine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Benzylaminopurine

> <Canonical_Smiles>
C(Nc1ncnc2[nH]cnc12)c3ccccc3

> <MMDid>
8230

> <Molecular_Formula>
C12H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.101445

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    5.9542  -11.8750    0.0000 C   0  0
    5.9542  -12.7000    0.0000 C   0  0
    4.5250  -11.8750    0.0000 C   0  0
    5.2375  -11.4583    0.0000 O   0  0
    5.2375  -13.1125    0.0000 C   0  0
    4.5250  -12.7000    0.0000 C   0  0
    3.8125  -11.4583    0.0000 C   0  0
    3.8125  -13.1125    0.0000 C   0  0
    6.6667  -11.4625    0.0000 C   0  0
    5.2375  -13.9375    0.0000 O   0  0
    3.0958  -11.8750    0.0000 C   0  0
    3.0958  -12.7000    0.0000 C   0  0
    2.3792  -11.4625    0.0000 O   0  0
    7.3792  -11.8750    0.0000 C   0  0
    6.6667  -10.6291    0.0000 C   0  0
    8.1000  -11.4625    0.0000 C   0  0
    7.3792  -10.2208    0.0000 C   0  0
    8.1000  -10.6291    0.0000 C   0  0
  2  1  2  0
  3  4  1  0
  4  1  1  0
  5  2  1  0
  6  3  2  0
  7  3  1  0
  8  6  1  0
  9  1  1  0
 10  5  2  0
 11  7  2  0
 12  8  2  0
 13 11  1  0
 14  9  1  0
 15  9  2  0
 16 14  2  0
 17 15  1  0
 18 17  2  0
  5  6  1  0
 16 18  1  0
 11 12  1  0
M  END
> <Source_Id>
C11264
CPD-8141

> <Synonyms>
7-Hydroxyflavone
 7-Hydroxy-2-phenyl-4-benzopyrone
7-hydroxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
7-Hydroxyflavone

> <Canonical_Smiles>
Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
8231

> <Molecular_Formula>
C15H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062995

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
    7.1299   -4.6337    0.0000 N   0  0
    7.7574   -5.0682    0.0000 C   0  0
    6.3678   -4.8786    0.0000 C   0  0  2  0  0  0
    7.4092   -3.8096    0.0000 N   0  0
    8.4850   -4.5337    0.0000 C   0  0
    7.8367   -5.9061    0.0000 N   0  0
    5.6954   -4.3786    0.0000 O   0  0
    6.1161   -5.6165    0.0000 C   0  0  1  0  0  0
    8.2643   -3.8130    0.0000 N   0  0
    9.2230   -4.8579    0.0000 C   0  0
    8.6161   -6.2544    0.0000 C   0  0
    5.0471   -4.8441    0.0000 C   0  0  1  0  0  0
    5.2988   -5.6165    0.0000 C   0  0  1  0  0  0
    6.3574   -6.4027    0.0000 O   0  0
    9.3195   -5.7337    0.0000 N   0  0
    9.8747   -4.3751    0.0000 N   0  0
    4.2781   -4.6027    0.0000 C   0  0
    5.0367   -6.3993    0.0000 O   0  0
    3.6230   -5.0958    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C11265

> <Synonyms>
8-Azaadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Azaadenosine

> <Canonical_Smiles>
Nc1ncnc2c1nnn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
8232

> <Molecular_Formula>
C9H12N6O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.092004

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   12.3382   -4.7587    0.0000 N   0  0
   12.9657   -5.1932    0.0000 C   0  0
   11.5761   -5.0036    0.0000 C   0  0  2  0  0  0
   12.6175   -3.9346    0.0000 C   0  0
   13.6933   -4.6587    0.0000 C   0  0
   13.0450   -6.0311    0.0000 N   0  0
   10.9037   -4.5036    0.0000 O   0  0
   11.3244   -5.7415    0.0000 C   0  0  1  0  0  0
   13.4726   -3.9380    0.0000 N   0  0
   14.4313   -4.9829    0.0000 C   0  0
   13.8244   -6.3794    0.0000 C   0  0
   10.2554   -4.9691    0.0000 C   0  0  1  0  0  0
   10.5071   -5.7415    0.0000 C   0  0  1  0  0  0
   11.5657   -6.5277    0.0000 O   0  0
   14.5278   -5.8587    0.0000 N   0  0
   15.0830   -4.5001    0.0000 N   0  0
    9.4864   -4.7277    0.0000 C   0  0
   10.2450   -6.5243    0.0000 O   0  0
    8.8313   -5.2208    0.0000 O   0  0
   12.1119   -3.2264    0.0000 Br  0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
  4 20  1  0
M  END
> <Source_Id>
C11266

> <Synonyms>
8-Bromoadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Bromoadenosine

> <Canonical_Smiles>
Nc1ncnc2c1nc(Br)n2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
8233

> <Molecular_Formula>
C10H12BrN5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.0072676

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.7826  -13.8425    0.0000 C   0  0  1  0  0  0
   26.7826  -15.2120    0.0000 C   0  0
   28.0837  -15.2120    0.0000 N   0  0
   28.0837  -13.8425    0.0000 C   0  0  2  0  0  0
   29.3848  -15.6229    0.0000 C   0  0
   30.2066  -14.5272    0.0000 C   0  0
   29.3848  -13.4316    0.0000 C   0  0  2  0  0  0
   29.7957  -16.9240    0.0000 C   0  0
   31.1653  -16.9240    0.0000 O   0  5
   29.0424  -18.0197    0.0000 O   0  0
   32.1971  -14.5272    0.0000 S   0  0
   29.8035  -12.1276    0.0000 C   0  0
   32.8974  -15.7403    0.0000 C   0  0
   34.2772  -15.7403    0.0000 C   0  0
   32.4710  -17.0527    0.0000 C   0  0
   33.3765  -17.8638    0.0000 N   0  3
   34.8441  -17.0527    0.0000 N   0  0
   34.0137  -19.1760    0.0000 C   0  0
   35.3936  -19.1760    0.0000 N   0  0
   35.8199  -17.8638    0.0000 C   0  0
   25.5610  -13.1371    0.0000 C   0  0  1  0  0  0
   24.3393  -13.8425    0.0000 C   0  0
   25.5610  -15.9174    0.0000 O   0  0
   25.5613  -11.7109    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  4  3  1  1
  1  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
  7 12  1  1
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 17 20  1  0
  1 21  1  0
 21 22  1  0
  2 23  2  0
 21 24  1  1
M  CHG  2   9  -1  16   1
M  END
> <Source_Id>
C11268

> <Synonyms>
Biapenem

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Biapenem

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3

> <MMDid>
8234

> <Molecular_Formula>
C15H18N4O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.104877

$$$$

  SciTegic01210910582D

 60 65  0  0  0  0            999 V2000
    5.4285  -15.8335    0.0000 N   0  0
    5.4410  -16.6514    0.0000 C   0  0
    6.1400  -15.4139    0.0000 C   0  0
    4.7317  -15.4307    0.0000 C   0  0
    6.1481  -17.0498    0.0000 C   0  0
    4.7398  -17.0597    0.0000 C   0  0
    6.1343  -14.6029    0.0000 C   0  0
    6.9285  -15.6222    0.0000 O   0  0
    4.0270  -15.8433    0.0000 C   0  0
    6.8528  -16.6415    0.0000 N   0  0
    6.1470  -17.8678    0.0000 O   0  0
    4.0259  -16.6613    0.0000 C   0  0
    5.4273  -14.2078    0.0000 C   0  0
    6.5293  -13.8959    0.0000 N   0  0
    7.5598  -17.0365    0.0000 C   0  0
    3.3211  -17.0663    0.0000 O   0  0
    5.4216  -13.3934    0.0000 C   0  0
    7.3438  -13.8902    0.0000 C   0  0
    6.5202  -13.0815    0.0000 C   0  0
    7.5689  -17.8544    0.0000 C   0  0
    8.2569  -16.6205    0.0000 C   0  0
    6.1228  -12.9740    0.0000 C   0  0
    4.7077  -12.9942    0.0000 C   0  0
    7.7430  -13.1832    0.0000 C   0  0
    7.7529  -14.5915    0.0000 O   0  0
    6.8677  -18.2663    0.0000 C   0  0
    8.2753  -18.2528    0.0000 C   0  0
    8.9639  -17.0231    0.0000 O   0  0
    8.2478  -15.8101    0.0000 O   0  0
    6.1102  -12.1595    0.0000 C   0  0
    4.6985  -12.1763    0.0000 C   0  0
    8.5575  -13.1774    0.0000 N   0  0
    7.4852  -12.4119    0.0000 C   0  0
    6.8734  -19.0807    0.0000 C   0  0
    8.2844  -19.0674    0.0000 C   0  0
    9.6686  -16.6071    0.0000 C   0  0
    5.3998  -11.7611    0.0000 C   0  0
    8.9658  -13.8753    0.0000 C   0  0
    8.8038  -12.4026    0.0000 C   0  0
    8.1377  -11.9314    0.0000 C   0  0
    7.5839  -19.4868    0.0000 C   0  0
   10.3756  -17.0098    0.0000 C   0  0
    9.2533  -15.9066    0.0000 C   0  0
    9.7769  -13.8696    0.0000 C   0  0
    8.5605  -14.5824    0.0000 O   0  0
    9.9882  -15.3627    0.0000 C   0  0
   10.3779  -17.8277    0.0000 N   0  0
   10.1929  -14.5709    0.0000 N   0  0
   10.5948  -13.8639    0.0000 C   0  0
    9.1963  -15.1545    0.0000 O   0  0
   11.0849  -18.2262    0.0000 C   0  0
   10.9940  -13.1534    0.0000 C   0  0
   11.0906  -19.0372    0.0000 C   0  0
   11.7931  -17.8143    0.0000 O   0  0
   11.8045  -19.4399    0.0000 C   0  0
   10.3894  -19.4567    0.0000 N   0  0
   11.8172  -20.2543    0.0000 C   0  0
   12.5058  -19.0204    0.0000 O   0  0
   10.3985  -20.2712    0.0000 C   0  0
   11.1124  -20.6696    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 23 31  2  0
 24 32  1  0
 24 33  1  0
 26 34  1  0
 27 35  2  0
 28 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  1  0
 33 40  1  0
 34 41  2  0
 36 42  1  0
 36 43  1  0
 38 44  1  0
 38 45  2  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  1  0
 46 50  2  0
 47 51  1  0
 49 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 53 56  2  0
 55 57  2  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
  9 12  1  0
 31 37  1  0
 35 41  1  0
 39 40  1  0
 46 48  1  0
 59 60  2  0
M  END
> <Source_Id>
C11269
DB04805

> <Synonyms>
Virginiamycin S1
Virginiamycin factor S1

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Virginiamycin S1

> <Canonical_Smiles>
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C3CC(=O)CCN3C(=O)C(Cc4ccccc4)N(C)C(=O)C5CCCN5C1=O)c6ccccc6

> <MMDid>
8235

> <Molecular_Formula>
C43H49N7O10

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.354093

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   14.5250  -14.7875    0.0000 C   0  0
   15.2416  -14.3750    0.0000 C   0  0
   15.9583  -14.7917    0.0000 C   0  0
   16.6708  -14.3792    0.0000 C   0  0
   17.3875  -14.7959    0.0000 C   0  0
   18.1041  -14.3834    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
M  END
> <Source_Id>
C11271
LMFA11000007
DB02764

> <Synonyms>
n-Hexane
 Hexane
LMFA11000007
Hexane

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
n-Hexane

> <Canonical_Smiles>
CCCCCC

> <MMDid>
8236

> <Molecular_Formula>
C6H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.10955

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
    3.5542   -4.0875    0.0000 C   0  0
    3.5542   -4.9125    0.0000 C   0  0
    4.2704   -5.3250    0.0000 C   0  0
    4.9824   -4.9125    0.0000 C   0  0
    4.9824   -4.0875    0.0000 C   0  0
    4.2704   -3.6750    0.0000 C   0  0
    4.2625   -2.8500    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
M  END
> <Source_Id>
C11272
CPD-8871

> <Synonyms>
Fluorobenzene
fluorobenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Fluorobenzene

> <Canonical_Smiles>
Fc1ccccc1

> <MMDid>
8237

> <Molecular_Formula>
C6H5F

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.0375282

$$$$

  SciTegic01210910582D

 34 37  0  0  0  0            999 V2000
   10.4291  -14.7291    0.0000 C   0  0
   10.4291  -15.5583    0.0000 C   0  0
   11.1495  -15.9750    0.0000 C   0  0
   11.1495  -14.3166    0.0000 C   0  0
   11.8657  -14.7291    0.0000 C   0  0
   11.8622  -15.5583    0.0000 C   0  0
   12.5790  -15.9781    0.0000 N   0  0
   12.5861  -14.3197    0.0000 C   0  0
   13.3030  -14.7352    0.0000 C   0  0
   13.2955  -15.5623    0.0000 C   0  0
   14.0086  -15.9843    0.0000 C   0  0
   14.7290  -15.5752    0.0000 C   0  0
   14.7365  -14.7481    0.0000 C   0  0
   14.0235  -14.3303    0.0000 C   0  0
    9.7125  -15.9709    0.0000 N   0  0
   15.4375  -15.9917    0.0000 N   0  0
   17.9000  -14.7250    0.0000 C   0  0
   17.9000  -15.5542    0.0000 C   0  0
   18.6204  -15.9708    0.0000 C   0  0
   18.6204  -14.3083    0.0000 C   0  0
   19.3366  -14.7250    0.0000 C   0  0
   19.3330  -15.5542    0.0000 C   0  0
   20.0498  -15.9738    0.0000 N   0  3
   20.0569  -14.3114    0.0000 C   0  0
   20.7738  -14.7311    0.0000 C   0  0
   20.7663  -15.5581    0.0000 C   0  0
   21.4794  -15.9801    0.0000 C   0  0
   22.1998  -15.5710    0.0000 C   0  0
   22.2073  -14.7440    0.0000 C   0  0
   21.4943  -14.3261    0.0000 C   0  0
   17.1833  -15.9625    0.0000 N   0  0
   22.9083  -15.9875    0.0000 N   0  0
   20.0482  -16.8030    0.0000 C   0  0
   18.6875  -17.2958    0.0000 Cl  0  5
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
  1  2  2  0
 12 16  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  9 10  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 26  2  0
 25 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 18 31  1  0
 28 32  1  0
 10 11  1  0
 23 33  1  0
 11 12  2  0
M  CHG  2  23   1  34  -1
M  END
> <Source_Id>
C11273

> <Synonyms>
Acriflavine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acriflavine

> <Canonical_Smiles>
[Cl-].C[n+]1c2cc(N)ccc2cc3ccc(N)cc13.Nc4ccc5cc6ccc(N)cc6nc5c4

> <MMDid>
8238

> <Molecular_Formula>
C27H25ClN6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.18292171

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   10.9275   -7.7138    0.0000 C   0  0
   11.6281   -8.1421    0.0000 C   0  0
   10.9482   -6.8889    0.0000 C   0  0
   10.1957   -8.1076    0.0000 C   0  0
   12.3530   -7.7517    0.0000 N   0  0
   11.6074   -8.9669    0.0000 O   0  0
   10.2405   -6.4579    0.0000 C   0  0
   11.6730   -6.4958    0.0000 O   0  0
    9.4991   -7.6793    0.0000 C   0  0
   13.0572   -8.1801    0.0000 C   0  0
    9.5198   -6.8510    0.0000 C   0  0
    8.7742   -8.0732    0.0000 Cl  0  0
   13.7717   -7.7724    0.0000 C   0  0
   13.0572   -9.0083    0.0000 C   0  0
   14.4862   -8.1835    0.0000 C   0  0
   13.7717   -9.4186    0.0000 C   0  0
   14.4862   -9.0049    0.0000 C   0  0
   10.2613   -5.6290    0.0000 Cl  0  0
    8.8116   -6.4210    0.0000 Cl  0  0
   10.1729   -8.9364    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
  9 11  1  0
 16 17  1  0
  7 18  1  0
  1  2  1  0
 11 19  1  0
  1  3  2  0
  4 20  1  0
M  END
> <Source_Id>
C11274

> <Synonyms>
Tetrachlorosalicylanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrachlorosalicylanilide

> <Canonical_Smiles>
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc2ccccc2

> <MMDid>
8239

> <Molecular_Formula>
C13H7Cl4NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.92308984

$$$$

  SciTegic01210910582D

 21 19  0  0  0  0            999 V2000
   -2.9125   -7.8417    0.0000 N   0  3
   -2.2000   -7.4250    0.0000 C   0  0
   -1.4875   -7.8375    0.0000 C   0  0
   -0.7750   -7.4208    0.0000 C   0  0
   -0.0625   -7.8333    0.0000 C   0  0
    0.6500   -7.4167    0.0000 C   0  0
    1.3625   -7.8292    0.0000 C   0  0
    2.0750   -7.4125    0.0000 C   0  0
    2.7875   -7.8250    0.0000 C   0  0
    3.5000   -7.4083    0.0000 C   0  0
    4.2125   -7.8208    0.0000 C   0  0
    4.9250   -7.4042    0.0000 C   0  0
    5.6375   -7.8167    0.0000 C   0  0
    6.3500   -7.4000    0.0000 C   0  0
    7.0625   -7.8125    0.0000 C   0  0
    7.7750   -7.3958    0.0000 C   0  0
    8.4875   -7.8083    0.0000 C   0  0
   -3.5000   -7.2542    0.0000 C   0  0
   -3.6292   -8.2500    0.0000 C   0  0
   -2.7000   -8.6375    0.0000 C   0  0
   -2.8292   -6.2583    0.0000 Br  0  5
  4  5  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
  1 18  1  0
  8  9  1  0
  1 19  1  0
  1  2  1  0
  1 20  1  0
  9 10  1  0
M  CHG  2   1   1  21  -1
M  END
> <Source_Id>
C11275
D03454

> <Synonyms>
Cetyltrimethylammonium bromide
 Cetrimonium bromide
 Trimethylcetylammonium bromide
Cetrimonium bromide (NF/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cetyltrimethylammonium bromide

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
8240

> <Molecular_Formula>
C19H42BrN

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.2500616

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   19.3200  -19.5300    0.0000 C   0  0
   19.3200  -18.1300    0.0000 N   0  0
   20.5100  -17.4300    0.0000 C   0  0
   21.7000  -18.1300    0.0000 C   0  0
   21.7000  -19.5300    0.0000 C   0  0
   20.5100  -20.2300    0.0000 N   0  0
   18.0600  -20.2300    0.0000 C   0  0
   20.5100  -16.0300    0.0000 N   0  0
   22.9600  -17.4300    0.0000 C   0  0
   24.1500  -18.1300    0.0000 N   0  0
   25.3400  -17.4300    0.0000 C   0  0
   25.3400  -16.0300    0.0000 O   0  0
   26.6000  -18.1300    0.0000 N   0  0
   27.7900  -17.4300    0.0000 C   0  0
   28.9800  -18.1300    0.0000 C   0  0
   30.1700  -17.5000    0.0000 Cl  0  0
   26.6000  -19.5300    0.0000 N   0  0
   25.3400  -20.2300    0.0000 O   0  0
   33.8100  -17.6400    0.0000 Cl  0  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  5  6  2  0
 11 13  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
  1  7  1  0
 15 16  1  0
 13 17  1  0
  3  8  1  0
  1  2  2  0
  4  9  1  0
 17 18  2  0
M  END
> <Source_Id>
C11276

> <Synonyms>
Nimustine hydrochloride
 ACNU

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nimustine hydrochloride

> <Canonical_Smiles>
Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

> <MMDid>
8241

> <Molecular_Formula>
C9H14Cl2N6O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.05552942

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   29.8619  -18.4473    0.0000 C   0  0
   29.8619  -16.9857    0.0000 C   0  0
   28.5395  -18.8650    0.0000 N   0  0
   31.1147  -19.0737    0.0000 N   0  0
   28.5395  -16.5681    0.0000 N   0  0
   31.1147  -16.3592    0.0000 C   0  0
   27.7043  -17.7513    0.0000 C   0  0
   32.2980  -18.4473    0.0000 C   0  0
   32.2980  -16.9857    0.0000 N   0  0
   31.1147  -14.9672    0.0000 N   0  0
   28.5395  -20.2601    0.0000 C   0  0
   27.3373  -20.9541    0.0000 C   0  0
   26.1225  -20.2526    0.0000 O   0  0
   24.8991  -20.9594    0.0000 C   0  0
   23.6792  -20.2560    0.0000 P   0  0
   22.4708  -19.5584    0.0000 O   0  0
   22.9852  -21.4580    0.0000 O   0  0
   24.3795  -19.0424    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  2  0
  5  7  2  0
  8  9  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  6 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source_Id>
C11277
D02768

> <Synonyms>
Adefovir
 PMEA
 9-(2-Phosphonylmethoxyethyl)adenine
Adefovir (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Adefovir

> <Canonical_Smiles>
Nc1ncnc2c1ncn2CCOCP(=O)(O)O

> <MMDid>
8242

> <Molecular_Formula>
C8H12N5O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.062692

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
    6.1558   -6.6024    0.0000 C   0  0
    6.9804   -6.5771    0.0000 O   0  0
    5.7653   -7.3291    0.0000 N   0  0
    6.1995   -8.0306    0.0000 C   0  0
    5.8091   -8.7574    0.0000 C   0  0
    6.2433   -9.4589    0.0000 O   0  0
    4.9845   -8.7827    0.0000 O   0  0
    5.7216   -5.9009    0.0000 C   0  0
    4.8983   -5.9004    0.0000 N   0  0
    4.4887   -5.1863    0.0000 C   0  0
    3.6654   -5.1858    0.0000 C   0  0
    3.2558   -4.4716    0.0000 C   0  0
    2.4325   -4.4712    0.0000 C   0  0
    2.0230   -3.7570    0.0000 C   0  0
    4.9024   -4.4725    0.0000 O   0  0
    2.0188   -5.1850    0.0000 N   0  0
    2.4376   -3.0438    0.0000 O   0  0
    1.1980   -3.7546    0.0000 O   0  0
    6.1353   -5.1871    0.0000 C   0  0
    6.9603   -5.1885    0.0000 S   0  0
    9.6849   -6.3582    0.0000 C   0  0
   10.3987   -5.9478    0.0000 C   0  0
    8.9022   -6.0961    0.0000 C   0  0
    9.6815   -7.1858    0.0000 C   0  0
   11.1091   -6.3616    0.0000 C   0  0
   10.4022   -5.1237    0.0000 O   0  0
    8.4125   -6.7685    0.0000 C   0  0
    8.4159   -5.4203    0.0000 C   0  0  2  0  0  0
   10.3987   -7.5961    0.0000 C   0  0
    8.8953   -7.4375    0.0000 O   0  0
   11.8263   -5.9547    0.0000 C   0  0
   11.1091   -7.1858    0.0000 C   0  0
   11.1194   -4.7168    0.0000 C   0  0
    7.6228   -6.5065    0.0000 O   0  0
    7.6263   -5.6754    0.0000 C   0  0  1  0  0  0
   11.8297   -5.1306    0.0000 C   0  0
   12.6056   -6.2134    0.0000 C   0  0
   11.8263   -7.5961    0.0000 O   0  0
   11.1125   -3.8892    0.0000 O   0  0
   12.6125   -4.8823    0.0000 C   0  0
   13.0918   -5.5478    0.0000 C   0  0
   12.5366   -7.1754    0.0000 C   0  0
   12.8711   -4.0961    0.0000 O   0  0
    8.6733   -4.6365    0.0000 O   0  0
  1  2  2  0
 12 13  1  0
  5  7  2  0
 13 14  1  0
  3  4  1  0
 10 15  2  0
  1  8  1  0
 13 16  1  0
 14 17  2  0
  8  9  1  0
 14 18  1  0
  4  5  1  0
  8 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  1  0
 10 11  1  0
  5  6  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  2  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 27 34  1  0
 28 35  1  0
 31 36  2  0
 31 37  1  0
 32 38  1  0
 33 39  2  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 40 43  2  0
 27 30  1  0
 29 32  2  0
 33 36  1  0
 34 35  1  0
 40 41  1  0
 11 12  1  0
 28 44  1  6
 35 20  1  1
M  END
> <Source_Id>
C11278
LMPK10000005

> <Synonyms>
Aflatoxin B1exo-8,9-epoxide-GSH
 8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
LMPK10000005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Aflatoxin B1exo-8,9-epoxide-GSH

> <Canonical_Smiles>
COc1cc2OC3O[C@@H](SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)[C@H](O)C3c2c4OC(=O)C5=C(CCC5=O)c14

> <MMDid>
8243

> <Molecular_Formula>
C27H29N3O13S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.142113

$$$$

  SciTegic01210910582D

 19 17  0  0  0  0            999 V2000
    3.6458   -4.5750    0.0000 N   0  3
    4.3625   -4.1542    0.0000 C   0  0
    5.0792   -4.5708    0.0000 C   0  0
    5.7958   -4.1500    0.0000 C   0  0
    6.5125   -4.5666    0.0000 C   0  0
    7.2292   -4.1459    0.0000 C   0  0
    7.9458   -4.5625    0.0000 C   0  0
    8.6583   -4.1417    0.0000 C   0  0
    9.3750   -4.5583    0.0000 C   0  0
   10.0917   -4.1375    0.0000 C   0  0
   10.8083   -4.5541    0.0000 C   0  0
   11.5250   -4.1334    0.0000 C   0  0
   12.2417   -4.5500    0.0000 C   0  0
    3.0583   -3.9834    0.0000 C   0  0
    2.9250   -4.9833    0.0000 C   0  0
    3.8625   -5.3750    0.0000 C   0  0
   12.9608   -4.1342    0.0000 C   0  0
   13.6789   -4.5517    0.0000 C   0  0
    3.7541   -2.9916    0.0000 Br  0  5
 10 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  1  0
  1 14  1  0
  8  9  1  0
  1 15  1  0
  1  2  1  0
  1 16  1  0
  9 10  1  0
 13 17  1  0
 17 18  1  0
  4  5  1  0
M  CHG  2   1   1  19  -1
M  END
> <Source_Id>
C11279

> <Synonyms>
Cetrimide
 Tetradecyl trimethyl ammonium bromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cetrimide

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
8244

> <Molecular_Formula>
C17H38BrN

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.2187616

$$$$

  SciTegic01210910582D

 55 57  0  0  0  0            999 V2000
   13.3898   -5.6881    0.0000 C   0  0
   13.3938   -6.5156    0.0000 C   0  0
   14.1161   -6.9218    0.0000 C   0  0
   14.8269   -6.5030    0.0000 C   0  0
   15.5492   -6.9092    0.0000 C   0  0
   15.5564   -7.7384    0.0000 C   0  0
   14.8414   -8.1613    0.0000 C   0  0
   14.1233   -7.7509    0.0000 C   0  0
   11.9540   -5.6993    0.0000 C   0  0
   11.9558   -6.5284    0.0000 O   0  0
   12.6677   -5.2775    0.0000 N   0  0
    3.2417   -6.9167    0.0000 C   0  0
    3.2417   -7.7459    0.0000 C   0  0
    3.9620   -8.1625    0.0000 C   0  0
    4.6782   -7.7459    0.0000 C   0  0
    3.9620   -6.5042    0.0000 N   0  0
    3.9667   -5.6771    0.0000 C   0  0
    4.6833   -5.2542    0.0000 C   0  0
    4.6792   -4.4250    0.0000 O   0  0
    5.4000   -5.6667    0.0000 N   0  0
    6.1166   -5.2500    0.0000 C   0  0
    6.1125   -4.4208    0.0000 C   0  0
    5.3917   -4.0041    0.0000 C   0  0
    6.8292   -4.0000    0.0000 C   0  0
    2.5250   -6.5042    0.0000 O   0  0
    2.5250   -8.1583    0.0000 N   0  0
    2.5209   -8.9875    0.0000 C   0  0
    1.8042   -7.7417    0.0000 C   0  0
    3.9541   -8.9917    0.0000 C   0  0
    3.2459   -5.2584    0.0000 C   0  0
    3.2417   -4.4292    0.0000 C   0  0
    2.5292   -5.6667    0.0000 C   0  0
    6.8250   -3.1709    0.0000 C   0  0
    6.8333   -5.6625    0.0000 C   0  0
    6.8292   -6.4916    0.0000 O   0  0
    7.5459   -6.9083    0.0000 C   0  0
    7.5500   -5.2459    0.0000 C   0  0
    8.2625   -5.6584    0.0000 C   0  0
    8.2584   -6.4875    0.0000 O   0  0
    8.9782   -5.2390    0.0000 N   0  0
    9.8142   -5.2269    0.0000 C   0  0
   10.0590   -4.4338    0.0000 C   0  0
    9.3786   -3.9564    0.0000 C   0  0
    8.7153   -4.4573    0.0000 C   0  0
   10.5203   -5.6581    0.0000 C   0  0
   10.4972   -6.4868    0.0000 O   0  0
   11.2469   -5.2633    0.0000 C   0  0
    5.3959   -6.5000    0.0000 C   0  0
    9.7674   -6.8834    0.0000 C   0  0
   11.2678   -4.4344    0.0000 C   0  0
   14.1049   -5.2655    0.0000 C   0  0
   14.8587   -5.5984    0.0000 N   0  0
   15.4105   -4.9801    0.0000 C   0  0
   14.9903   -4.2646    0.0000 C   0  0
   14.1803   -4.4457    0.0000 S   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
 38 39  2  0
 14 15  1  0
 38 40  1  0
 13 26  1  0
 18 19  2  0
 26 27  1  0
 16 12  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 26 28  1  0
 41 45  1  0
 18 20  1  0
 45 46  1  0
 14 29  1  0
 45 47  1  0
 47  9  1  0
 17 30  1  0
 20 21  1  0
 30 31  1  0
 12 13  1  0
 30 32  1  0
 21 22  1  0
 24 33  1  0
 17 16  1  0
 21 34  1  0
 22 23  1  0
 34 35  1  0
 13 14  1  0
 35 36  1  0
 22 24  1  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
 12 25  2  0
 20 48  1  0
  7  8  2  0
 46 49  1  0
  8  3  1  0
 47 50  1  0
 11  1  1  0
  1 51  1  0
 52 53  1  0
  1  2  1  0
  2  3  1  0
  9 10  2  0
  9 11  1  0
 51 52  2  0
 53 54  2  0
 54 55  1  0
 55 51  1  0
M  END
> <Source_Id>
C11280

> <Synonyms>
Dolastatin 10

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dolastatin 10

> <Canonical_Smiles>
CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C

> <MMDid>
8245

> <Molecular_Formula>
C42H68N6O6S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.492105

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   11.3310   -6.3530    0.0000 C   0  0
   11.1172   -5.5496    0.0000 C   0  0  2  0  0  0
   10.6310   -6.8013    0.0000 N   0  0
   10.2897   -5.5082    0.0000 C   0  0  1  0  0  0
   11.7034   -4.9565    0.0000 O   0  0
    9.9865   -6.2798    0.0000 C   0  0  2  0  0  0
    9.6931   -4.9116    0.0000 O   0  0
    9.2738   -6.6953    0.0000 C   0  0
    8.5575   -6.2858    0.0000 C   0  0
    8.5570   -5.4620    0.0000 C   0  0
    7.8408   -5.0525    0.0000 C   0  0
    7.1280   -5.4680    0.0000 C   0  0
    7.1315   -6.2930    0.0000 C   0  0
    7.8477   -6.7025    0.0000 C   0  0
    6.4118   -5.0585    0.0000 O   0  0
    6.4084   -4.2335    0.0000 C   0  0
    9.9066   -4.1147    0.0000 C   0  0
    9.3233   -3.5313    0.0000 C   0  0
   10.7035   -3.9012    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  1
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  6  1  0
 12 15  1  0
 15 16  1  0
  6  8  1  1
  7 17  1  0
  1  2  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
M  END
> <Source_Id>
C11281

> <Synonyms>
Anisomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anisomycin

> <Canonical_Smiles>
COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1

> <MMDid>
8246

> <Molecular_Formula>
C14H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.131409

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
   19.1727  -14.3786    0.0000 C   0  0
   18.4693  -13.9717    0.0000 C   0  0
   19.8658  -13.9717    0.0000 C   0  0
   19.1658  -15.6732    0.0000 C   0  0
   18.4693  -13.1648    0.0000 C   0  0
   17.7658  -14.3786    0.0000 C   0  0
   19.8658  -13.1648    0.0000 C   0  0
   20.5693  -14.3751    0.0000 C   0  0
   18.4624  -16.0766    0.0000 C   0  0
   19.8589  -16.0766    0.0000 C   0  0
   19.1727  -12.7613    0.0000 N   0  0
   17.7658  -12.7613    0.0000 C   0  0
   17.0693  -13.9751    0.0000 O   0  0
   17.7651  -15.1439    0.0000 O   0  0
   20.5693  -12.7613    0.0000 C   0  0
   21.2658  -13.9717    0.0000 O   0  0
   20.5693  -15.1855    0.0000 O   0  0
   18.4624  -16.8870    0.0000 C   0  0
   17.7589  -15.6732    0.0000 C   0  0
   19.8589  -16.8870    0.0000 C   0  0
   16.3658  -14.3786    0.0000 C   0  0
   21.9693  -14.3751    0.0000 C   0  0
   19.1658  -17.2904    0.0000 C   0  0
   15.6693  -13.9751    0.0000 C   0  0
   22.6825  -13.9605    0.0000 C   0  0
   14.9542  -14.3866    0.0000 N   0  0
   14.2403  -13.9730    0.0000 C   0  0
   13.5252  -14.3845    0.0000 C   0  0
   14.2333  -13.1458    0.0000 O   0  0
   12.8126  -13.9713    0.0000 C   0  0
   12.0975  -14.3827    0.0000 C   0  0
   12.0963  -15.2077    0.0000 C   0  0
   12.8102  -15.6213    0.0000 C   0  0
   13.5252  -15.2098    0.0000 C   0  0
   11.3782  -15.6198    0.0000 N   0  0
   17.0456  -16.0878    0.0000 F   0  0
   17.0417  -15.2583    0.0000 F   0  0
   18.4708  -15.2542    0.0000 F   0  0
   10.6648  -15.2054    0.0000 N   0  0
   10.0000  -14.7125    0.0000 N   0  0
  9 18  2  0
  9 19  1  0
 10 20  1  0
 13 21  1  0
 16 22  1  0
 18 23  1  0
 21 24  1  0
  7 11  1  0
 20 23  2  0
 22 25  1  0
  1  2  1  0
 24 26  1  0
  1  3  1  0
 26 27  1  0
  1  4  1  0
 27 28  1  0
  2  5  2  0
 27 29  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
  5 11  1  0
 32 35  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
 19 36  1  0
  7 15  1  0
 19 37  1  0
  8 16  1  0
 19 38  1  0
 35 39  2  0
  8 17  2  0
 39 40  3  0
M  END
> <Source_Id>
C11282

> <Synonyms>
Azidopine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azidopine

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2C(F)(F)F)C(=O)OCCNC(=O)c3ccc(cc3)N=N#N)C

> <MMDid>
8247

> <Molecular_Formula>
C27H26F3N5O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.1886046

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   14.7542  -13.1833    0.0000 C   0  0
   14.7542  -14.0125    0.0000 C   0  0
   15.4746  -14.4291    0.0000 C   0  0
   16.1907  -14.0125    0.0000 C   0  0
   16.1907  -13.1833    0.0000 C   0  0
   15.4746  -12.7708    0.0000 C   0  0
   15.4667  -11.9416    0.0000 N   0  0
   16.1833  -11.5209    0.0000 N   0  0
   16.9042  -12.7667    0.0000 N   0  3
   15.4667  -15.2583    0.0000 N   0  3
   17.6259  -13.1739    0.0000 O   0  5
   16.8980  -11.9376    0.0000 O   0  0
   14.7441  -15.6639    0.0000 O   0  5
   16.1813  -15.6776    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  9 11  1  0
  7  8  1  0
  9 12  2  0
  3 10  1  0
 10 13  1  0
  5  9  1  0
 10 14  2  0
M  CHG  4   9   1  10   1  11  -1  13  -1
M  END
> <Source_Id>
C11283

> <Synonyms>
2,4-Dinitrophenylhydrazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dinitrophenylhydrazine

> <Canonical_Smiles>
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
8248

> <Molecular_Formula>
C6H6N4O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.038906

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    0.1333   -7.9250    0.0000 C   0  0
    0.1333   -8.7500    0.0000 C   0  0
    0.8495   -9.1625    0.0000 C   0  0
    0.8495   -7.5125    0.0000 C   0  0
    1.5615   -7.9250    0.0000 C   0  0
    1.5581   -8.7520    0.0000 C   0  0
    2.3436   -9.0109    0.0000 C   0  0
    2.8323   -8.3438    0.0000 C   0  0
    2.3491   -7.6727    0.0000 N   0  0
    2.5953   -9.7966    0.0000 C   0  0
    3.3875  -10.0083    0.0000 C   0  0
    3.6000  -10.8042    0.0000 C   0  0
    4.3958  -11.0167    0.0000 C   0  0
    4.8042  -11.7292    0.0000 O   0  0
    5.1083  -10.6000    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  7 10  1  0
 10 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  5  4  2  0
 13 15  2  0
M  END
> <Source_Id>
C11284
HMDB02096
DB02740

> <Synonyms>
Indolebutyric acid
3-Indolebutyric acid
3-Indolebutyric Acid

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Indolebutyric acid

> <Canonical_Smiles>
OC(=O)CCCc1c[nH]c2ccccc12

> <MMDid>
8249

> <Molecular_Formula>
C12H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.094629

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   10.5875  -15.3708    0.0000 C   0  0
   11.3042  -14.9625    0.0000 C   0  0
   12.0208  -15.3750    0.0000 C   0  0
   12.7375  -14.9666    0.0000 C   0  0
   13.4542  -15.3791    0.0000 C   0  0
   14.1667  -14.9708    0.0000 C   0  0
   14.8833  -15.3833    0.0000 C   0  0
   15.6000  -14.9750    0.0000 C   0  0
   16.3167  -15.3875    0.0000 C   0  0
   17.0333  -14.9791    0.0000 C   0  0
   17.7500  -15.3916    0.0000 C   0  0
   18.4667  -14.9833    0.0000 C   0  0
   19.1792  -15.3958    0.0000 C   0  0
   19.8958  -14.9875    0.0000 N   0  0
   19.8984  -14.1622    0.0000 C   0  0
   20.6151  -13.7496    0.0000 C   0  0
   21.3292  -14.1667    0.0000 O   0  0
   21.3266  -14.9920    0.0000 C   0  0
   20.6099  -15.4003    0.0000 C   0  0
   22.0416  -15.4167    0.0000 C   0  0
   20.6083  -12.9208    0.0000 C   0  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  9 10  1  0
 18 20  1  0
  2  3  1  0
 16 21  1  0
M  END
> <Source_Id>
C11285
HMDB01334
CPD-4505

> <Synonyms>
Tridemorph
Tridemorph
2,6-dimethyl-4-tridecyl-morpholine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tridemorph

> <Canonical_Smiles>
CCCCCCCCCCCCCN1CC(C)OC(C)C1

> <MMDid>
8250

> <Molecular_Formula>
C19H39NO

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.303164

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
   -1.6875  -12.6917    0.0000 O   0  0
   -2.4042  -13.1000    0.0000 C   0  0  2  0  0  0
   -3.1161  -12.6835    0.0000 O   0  0
   -3.8328  -13.0918    0.0000 C   0  0  1  0  0  0
   -3.8375  -13.9167    0.0000 C   0  0  2  0  0  0
   -3.1255  -14.3332    0.0000 C   0  0  1  0  0  0
   -2.4089  -13.9248    0.0000 C   0  0  1  0  0  0
   -4.5500  -12.6792    0.0000 C   0  0
   -4.5583  -14.3208    0.0000 O   0  0
   -3.1333  -15.1542    0.0000 O   0  0
   -1.7000  -14.3333    0.0000 O   0  0
   -5.2667  -13.0875    0.0000 O   0  0
   -4.5542  -11.8542    0.0000 O   0  0
    2.3639  -10.3794    0.0000 C   0  0  1  0  0  0
    2.3639  -11.2044    0.0000 C   0  0  1  0  0  0
    3.7921  -11.2044    0.0000 C   0  0
    3.7921  -10.3794    0.0000 C   0  0  2  0  0  0
    3.0800   -9.9669    0.0000 C   0  0  2  0  0  0
   -1.2125  -11.6000    0.0000 C   0  0
   -1.2125  -12.4250    0.0000 C   0  0
   -0.4963  -12.8375    0.0000 C   0  0
   -0.4963  -11.1875    0.0000 C   0  0
    0.2157  -11.6000    0.0000 C   0  0
    0.2122  -12.4250    0.0000 C   0  0
    0.9249  -12.8405    0.0000 C   0  0
    1.6411  -12.4311    0.0000 C   0  0
    0.9319  -11.1906    0.0000 C   0  0  2  0  0  0
    1.6411  -11.6078    0.0000 C   0  0  2  0  0  0
    1.6546   -9.9622    0.0000 C   0  0
    0.9387  -10.3677    0.0000 C   0  0
    2.3583   -9.5542    0.0000 C   0  0
    4.5042   -9.9625    0.0000 O   0  0
    3.0750   -9.1417    0.0000 O   0  0
 15 16  1  1
  5  9  1  6
  2  3  1  0
  6 10  1  1
  3  4  1  0
 19 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 19  1  0
  7 11  1  6
  4  5  1  0
  8 12  2  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 28 26  1  6
 27 23  1  0
  8 13  1  0
  6  7  1  0
  7  2  1  0
  2  1  1  1
 27 28  1  0
 28 15  1  0
 14 29  1  0
 29 30  1  0
 27 30  1  1
  4  8  1  1
 14 31  1  1
 20  1  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 32  1  6
 18 14  1  0
 18 33  1  1
M  END
> <Source_Id>
C11288
LMST05010017

> <Synonyms>
16alpha,17beta-Estriol 3-(beta-D-glucuronide)
LMST05010017

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
16alpha,17beta-Estriol 3-(beta-D-glucuronide)

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O

> <MMDid>
8251

> <Molecular_Formula>
C24H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.204635

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   18.5524   -8.3462    0.0000 O   0  0
   17.7248   -8.3427    0.0000 S   0  0
   17.7179   -7.5151    0.0000 O   0  0
   17.7179   -9.1668    0.0000 O   0  0
   16.8973   -8.3427    0.0000 O   0  0
   24.1952   -3.4984    0.0000 C   0  0  1  0  0  0
   24.1952   -4.3109    0.0000 C   0  0  1  0  0  0
   24.9031   -4.7150    0.0000 O   0  0
   25.6026   -4.3109    0.0000 C   0  0  1  0  0  0
   25.6026   -3.4984    0.0000 C   0  0  2  0  0  0
   24.9031   -3.0900    0.0000 C   0  0  2  0  0  0
   24.9041   -2.2775    0.0000 O   0  0
   26.3090   -4.7145    0.0000 C   0  0
   26.3090   -3.0906    0.0000 O   0  0
   23.4934   -3.0897    0.0000 O   0  0
   23.4476   -4.7029    0.0000 O   0  0
   19.2542   -7.1292    0.0000 C   0  0
   19.2542   -7.9417    0.0000 C   0  0
   19.9621   -8.3458    0.0000 C   0  0
   19.9621   -6.7208    0.0000 C   0  0
   20.6616   -7.1292    0.0000 C   0  0
   20.6580   -7.9417    0.0000 C   0  0
   21.3624   -8.3489    0.0000 C   0  0
   22.0661   -7.9478    0.0000 C   0  0
   21.3695   -6.7239    0.0000 C   0  0  2  0  0  0
   22.0662   -7.1370    0.0000 C   0  0  2  0  0  0
   22.0797   -5.5163    0.0000 C   0  0
   21.3762   -5.9136    0.0000 C   0  0
   22.7806   -5.9252    0.0000 C   0  0  1  0  0  0
   22.7706   -6.7331    0.0000 C   0  0  1  0  0  0
   24.1665   -6.7503    0.0000 C   0  0
   24.1764   -5.9425    0.0000 C   0  0
   23.4835   -5.5279    0.0000 C   0  0  2  0  0  0
   22.7915   -5.1192    0.0000 C   0  0
   27.0107   -4.3098    0.0000 O   0  5
   26.3096   -5.5270    0.0000 O   0  0
  2  5  2  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  7  8  1  0
 10 14  1  6
 21 22  2  0
 22 23  1  0
 23 24  1  0
 26 24  1  6
 25 21  1  0
  8  9  1  0
 18  1  1  0
  6 15  1  6
  9 10  1  0
  7 16  1  1
 10 11  1  0
 25 26  1  0
 26 30  1  0
 29 27  1  0
 27 28  1  0
 25 28  1  1
 11  6  1  0
 11 12  1  1
 17 18  1  0
 18 19  2  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 30 31  1  1
 19 22  1  0
 29 34  1  1
 33 16  1  1
 21 20  1  0
 13 35  1  0
 20 17  2  0
 13 36  2  0
  6  7  1  0
  9 13  1  1
M  CHG  1  35  -1
M  END
> <Source_Id>
C11289
HMDB10358
LMST05010018

> <Synonyms>
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)
17beta-estradiol 3-sulfate-17-(beta-D-glucuronide)
LMST05010018

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
8252

> <Molecular_Formula>
C24H31O11S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
527.158162

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   10.0067   -7.4221    0.0000 C   0  0
   10.7114   -7.8546    0.0000 C   0  0
   10.0274   -6.5931    0.0000 C   0  0
    9.2707   -7.8201    0.0000 C   0  0
   11.4363   -7.4600    0.0000 N   0  0
   10.6907   -8.6836    0.0000 O   0  0
    9.3155   -6.1621    0.0000 C   0  0
   10.7563   -6.2000    0.0000 O   0  0
    8.5699   -7.3876    0.0000 C   0  0
   12.1447   -7.8926    0.0000 C   0  0
    8.5906   -6.5552    0.0000 C   0  0
   12.8634   -7.4807    0.0000 C   0  0
   12.1447   -8.7250    0.0000 C   0  0
   13.5820   -7.8960    0.0000 C   0  0
   12.8634   -9.1353    0.0000 C   0  0
   13.5820   -8.7216    0.0000 C   0  0
    9.3363   -5.3290    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  9 11  1  0
 15 16  1  0
  7 17  1  0
  1  2  1  0
  1  3  2  0
M  END
> <Source_Id>
C11290

> <Synonyms>
3-Chlorosalicylanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chlorosalicylanilide

> <Canonical_Smiles>
Oc1c(Cl)cccc1C(=O)Nc2ccccc2

> <MMDid>
8253

> <Molecular_Formula>
C13H10ClNO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.04000671

$$$$

  SciTegic01210910582D

 27 26  0  0  1  0            999 V2000
    6.7514   -2.1176    0.0000 C   0  0
    6.0389   -1.7051    0.0000 C   0  0  1  0  0  0
    5.3222   -2.1176    0.0000 N   0  0
    6.0389   -0.8759    0.0000 C   0  0
    6.7533   -0.4592    0.0000 C   0  0
    6.7533    0.3699    0.0000 S   0  0
    7.4720    0.7824    0.0000 C   0  0
    7.4662   -1.7057    0.0000 O   0  0
    4.6014   -1.7092    0.0000 C   0  0
    4.5973   -0.8801    0.0000 O   0  0
    3.8806   -2.1217    0.0000 C   0  0  1  0  0  0
    3.1625   -1.7083    0.0000 N   0  0
    3.8795   -2.9509    0.0000 C   0  0
    4.5976   -3.3685    0.0000 C   0  0
    4.5966   -4.1977    0.0000 C   0  0
    5.3168   -2.9527    0.0000 C   0  0
    2.4417   -2.1167    0.0000 C   0  0
    2.4376   -2.9458    0.0000 O   0  0
    1.7209   -1.7042    0.0000 C   0  0  1  0  0  0
    1.0028   -2.1176    0.0000 N   0  0
    1.7198   -0.8750    0.0000 C   0  0
    2.4379   -0.4574    0.0000 C   0  0
    2.4369    0.3718    0.0000 C   0  0
    3.1571   -0.8732    0.0000 C   0  0
    0.2888   -1.7042    0.0000 C   0  0
   -0.4262   -2.1158    0.0000 C   0  0
    0.2898   -0.8792    0.0000 O   0  0
 11 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 10  2  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
 19 20  1  0
 17 19  1  0
 12 17  1  0
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  1  0
 17 18  2  0
 11 12  1  0
 20 25  1  0
  9 11  1  0
 25 26  1  0
  3  9  1  0
 25 27  2  0
M  END
> <Source_Id>
C11292

> <Synonyms>
N-Acetylleucyl-leucyl-methioninal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylleucyl-leucyl-methioninal

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O

> <MMDid>
8254

> <Molecular_Formula>
C19H35N3O4S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.234828

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    7.8015   -6.9633    0.0000 C   0  0
    8.1912   -6.2495    0.0000 C   0  0
    8.6326   -7.0322    0.0000 O   0  0
    6.9705   -6.9908    0.0000 C   0  0
    7.4843   -7.7322    0.0000 O   0  0
    7.7636   -5.5391    0.0000 C   0  0
    9.0188   -6.2322    0.0000 C   0  0
    8.8188   -7.8426    0.0000 C   0  0
    6.3774   -7.5736    0.0000 N   0  0
    8.1084   -8.2702    0.0000 C   0  0
    8.1567   -4.8150    0.0000 C   0  0
    6.9325   -5.5357    0.0000 Cl  0  0
    9.4188   -5.5046    0.0000 C   0  0
    5.5567   -7.5115    0.0000 C   0  0
    6.5705   -8.3770    0.0000 N   0  0
    8.9877   -4.7943    0.0000 C   0  0
    5.2429   -8.2736    0.0000 N   0  0
    5.8705   -8.8081    0.0000 C   0  0
    9.3981   -4.0701    0.0000 Cl  0  0
    9.5291   -8.2500    0.0000 C   0  0
   10.2416   -7.8375    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
  9 15  1  0
 11 16  2  0
 14 17  2  0
 15 18  2  0
 16 19  1  0
  8 10  1  0
 13 16  1  0
 17 18  1  0
  8 20  1  0
  1  2  1  0
 20 21  1  0
  1  3  1  0
M  END
> <Source_Id>
C11293

> <Synonyms>
Etaconazole
 CGA 64251

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Etaconazole

> <Canonical_Smiles>
CCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl

> <MMDid>
8255

> <Molecular_Formula>
C14H15Cl2N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.05413242

$$$$

  SciTegic01210910582D

 44 49  0  0  1  0            999 V2000
   25.8300  -19.3200    0.0000 Cl  0  0
   31.6400  -14.7700    0.0000 C   0  0
   31.6400  -16.1700    0.0000 C   0  0
   32.8300  -16.8700    0.0000 C   0  0
   34.0200  -16.1700    0.0000 C   0  0
   34.0200  -14.7700    0.0000 C   0  0
   32.8300  -14.0700    0.0000 C   0  0
   35.2800  -16.8700    0.0000 N   0  0
   36.4700  -16.1700    0.0000 C   0  0
   36.4700  -14.7700    0.0000 C   0  0
   35.2800  -14.0700    0.0000 C   0  0
   30.3800  -14.0700    0.0000 O   0  0
   29.1900  -14.7700    0.0000 C   0  0
   29.1900  -16.1700    0.0000 O   0  0
   28.0000  -14.0700    0.0000 N   0  0
   28.0000  -12.6700    0.0000 C   0  0
   26.7400  -11.9700    0.0000 C   0  0
   25.5500  -12.6700    0.0000 C   0  0
   25.5500  -14.0700    0.0000 C   0  0
   26.7400  -14.7700    0.0000 C   0  0
   24.3600  -11.9700    0.0000 N   0  0
   24.3600  -10.5700    0.0000 C   0  0
   23.1000   -9.8700    0.0000 C   0  0
   21.9100  -10.5700    0.0000 C   0  0
   21.9100  -11.9700    0.0000 C   0  0
   23.1000  -12.6700    0.0000 C   0  0
   37.8000  -16.5900    0.0000 C   0  0
   38.6400  -15.4700    0.0000 N   0  0
   37.8000  -14.3500    0.0000 C   0  0
   39.9700  -15.4700    0.0000 C   0  0
   40.6700  -16.6600    0.0000 C   0  0
   40.0400  -17.8500    0.0000 C   0  0
   38.5700  -17.8500    0.0000 C   0  0
   40.7400  -19.0400    0.0000 C   0  0  2  0  0  0
   42.1400  -19.0400    0.0000 C   0  0
   42.7700  -17.8500    0.0000 O   0  0
   42.0700  -16.6600    0.0000 C   0  0
   40.6700  -14.2100    0.0000 O   0  0
   42.8400  -20.3000    0.0000 O   0  0
   35.2800  -12.6700    0.0000 C   0  0
   34.0200  -11.9700    0.0000 C   0  0
   39.3400  -19.0400    0.0000 C   0  0
   40.7400  -20.5100    0.0000 O   0  0
   38.6400  -20.3000    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 10 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 31 37  1  0
 33 27  2  0
 30 38  2  0
 35 39  2  0
 11 40  1  0
 40 41  1  0
 34 42  1  6
 34 43  1  1
 42 44  1  0
M  END
> <Source_Id>
C11294

> <Synonyms>
Irinotecan hydrochloride
 CPT 11
 CPT-11

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Irinotecan hydrochloride

> <Canonical_Smiles>
Cl.CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4

> <MMDid>
8256

> <Molecular_Formula>
C33H39ClN4O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.25581371

$$$$

  SciTegic01210910582D

 48 48  0  0  0  0            999 V2000
   12.4911   -4.1416    0.0000 C   0  0
   12.4870   -3.3125    0.0000 O   0  0
   11.7703   -4.5541    0.0000 C   0  0
   11.0522   -4.1407    0.0000 N   0  0
   11.7692   -5.3833    0.0000 C   0  0
   12.4873   -5.8009    0.0000 C   0  0
   12.4863   -6.6301    0.0000 C   0  0
   10.3314   -4.5491    0.0000 C   0  0
   10.3273   -5.3782    0.0000 O   0  0
    9.6106   -4.1366    0.0000 C   0  0
    9.6095   -3.3074    0.0000 C   0  0
   10.3276   -2.8898    0.0000 C   0  0
   10.3266   -2.0606    0.0000 C   0  0
   11.0468   -3.3056    0.0000 C   0  0
    8.8972   -4.5510    0.0000 N   0  0
   13.2058   -4.5537    0.0000 N   0  0
    8.1764   -4.1426    0.0000 C   0  0
    8.1723   -3.3135    0.0000 O   0  0
    7.4556   -4.5551    0.0000 C   0  0
    6.7375   -4.1417    0.0000 N   0  0
    7.4545   -5.3843    0.0000 C   0  0
    8.1726   -5.8019    0.0000 C   0  0
    8.1716   -6.6311    0.0000 C   0  0
    8.8918   -5.3861    0.0000 C   0  0
    6.0167   -4.5501    0.0000 C   0  0
    6.0126   -5.3792    0.0000 O   0  0
    5.2959   -4.1376    0.0000 C   0  0
    4.5778   -4.5510    0.0000 N   0  0
    5.2948   -3.3084    0.0000 C   0  0
    6.0129   -2.8908    0.0000 C   0  0
    6.0119   -2.0616    0.0000 C   0  0
    6.7321   -3.3066    0.0000 C   0  0
    3.8638   -4.1376    0.0000 C   0  0
    3.1488   -4.5492    0.0000 C   0  0
    3.8648   -3.3126    0.0000 O   0  0
   13.2062   -5.3787    0.0000 C   0  0
   13.9200   -4.1408    0.0000 C   0  0
   14.6347   -4.5529    0.0000 C   0  0
   15.3490   -4.1400    0.0000 N   0  0
   14.6352   -5.3779    0.0000 O   0  0
   13.9195   -3.3158    0.0000 C   0  0
   14.6338   -2.9029    0.0000 C   0  0
   15.3455   -3.3138    0.0000 C   0  0
   16.0597   -2.9009    0.0000 C   0  0
   16.0592   -2.0759    0.0000 C   0  0
   15.3445   -1.6638    0.0000 C   0  0
   14.6303   -2.0767    0.0000 C   0  0
   16.7735   -1.6630    0.0000 O   0  0
 17 18  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8  9  2  0
  1  2  2  0
 10 15  1  0
 27 28  1  0
 25 27  1  0
 20 25  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 25 26  2  0
  1 16  1  0
 28 33  1  0
  3  4  1  0
 33 34  1  0
  1  3  1  0
 33 35  2  0
  3  5  1  0
  5  6  1  0
 16 37  1  0
  6  7  1  0
 37 38  1  0
  6 36  1  0
 38 39  1  0
  8 10  1  0
 38 40  2  0
  4  8  1  0
 37 41  1  0
 19 20  1  0
 41 42  1  0
 17 19  1  0
 15 17  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 22 24  1  0
 45 48  1  0
M  END
> <Source_Id>
C11295

> <Synonyms>
N-Acetyl-leu-leu-leu-leu-tyr-amide
 NAc-L4Y-amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-leu-leu-leu-leu-tyr-amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N

> <MMDid>
8257

> <Molecular_Formula>
C35H58N6O7

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.436699

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
   13.0891   -5.7629    0.0000 N   0  0
   13.8034   -6.1758    0.0000 C   0  0
   14.5181   -5.7638    0.0000 C   0  0
   15.2323   -6.1767    0.0000 N   0  0
   14.5185   -4.9388    0.0000 O   0  0
   13.8029   -7.0008    0.0000 C   0  0
   14.5171   -7.4138    0.0000 C   0  0
   15.2288   -7.0028    0.0000 C   0  0
   15.9430   -7.4157    0.0000 C   0  0
   15.9426   -8.2407    0.0000 C   0  0
   15.2279   -8.6528    0.0000 C   0  0
   14.5136   -8.2399    0.0000 C   0  0
   16.6568   -8.6536    0.0000 O   0  0
   12.3647   -6.1700    0.0000 C   0  0
   12.3606   -6.9991    0.0000 O   0  0
   11.6439   -5.7575    0.0000 C   0  0
   11.6428   -4.9283    0.0000 C   0  0
   12.3609   -4.5107    0.0000 C   0  0
   12.3599   -3.6815    0.0000 C   0  0
   13.0801   -4.9265    0.0000 C   0  0
   10.9305   -6.1718    0.0000 N   0  0
   10.2097   -5.7634    0.0000 C   0  0
   10.2056   -4.9343    0.0000 O   0  0
    9.4889   -6.1759    0.0000 C   0  0
    8.7708   -5.7625    0.0000 N   0  0
    9.4878   -7.0051    0.0000 C   0  0
   10.2059   -7.4227    0.0000 C   0  0
   10.2049   -8.2519    0.0000 C   0  0
   10.9251   -7.0069    0.0000 C   0  0
    8.0500   -6.1709    0.0000 C   0  0
    8.0459   -7.0000    0.0000 O   0  0
    7.3292   -5.7584    0.0000 C   0  0
    6.6111   -6.1718    0.0000 N   0  0
    7.3281   -4.9292    0.0000 C   0  0
    8.0462   -4.5116    0.0000 C   0  0
    8.0452   -3.6824    0.0000 C   0  0
    8.7654   -4.9274    0.0000 C   0  0
    5.8971   -5.7584    0.0000 C   0  0
    5.1822   -6.1700    0.0000 C   0  0
    5.8982   -4.9334    0.0000 O   0  0
 14 15  2  0
  8  9  1  0
 16 21  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 10 13  1  0
  6  7  1  0
  3  4  1  0
 24 25  1  0
 22 24  1  0
 21 22  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 22 23  2  0
  3  5  2  0
  2  3  1  0
  2  6  1  0
  7  8  2  0
 14 16  1  0
  1 14  1  0
 16 17  1  0
 32 33  1  0
 30 32  1  0
 25 30  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 30 31  2  0
 17 18  1  0
 33 38  1  0
 18 19  1  0
 38 39  1  0
 18 20  1  0
 38 40  2  0
M  END
> <Source_Id>
C11296

> <Synonyms>
N-Acetyl-leu-leu-leu-tyr-amide
 NAc-L3Y-amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-leu-leu-leu-tyr-amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N

> <MMDid>
8258

> <Molecular_Formula>
C29H47N5O6

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.352635

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
    7.0891   -6.2162    0.0000 N   0  0
    7.8034   -5.8033    0.0000 C   0  0
    8.5181   -6.2154    0.0000 C   0  0
    9.2323   -5.8025    0.0000 N   0  0
    8.5185   -7.0404    0.0000 O   0  0
    7.8029   -4.9783    0.0000 C   0  0
    8.5171   -4.5654    0.0000 C   0  0
    9.2288   -4.9763    0.0000 C   0  0
    9.9430   -4.5634    0.0000 C   0  0
    9.9426   -3.7384    0.0000 C   0  0
    9.2279   -3.3263    0.0000 C   0  0
    8.5136   -3.7392    0.0000 C   0  0
   10.6568   -3.3255    0.0000 O   0  0
    6.3680   -5.8092    0.0000 C   0  0
    6.3639   -4.9801    0.0000 O   0  0
    5.6472   -6.2217    0.0000 C   0  0
    4.9291   -5.8083    0.0000 N   0  0
    5.6461   -7.0509    0.0000 C   0  0
    6.3642   -7.4685    0.0000 C   0  0
    6.3632   -8.2977    0.0000 C   0  0
    7.0834   -7.0527    0.0000 C   0  0
    4.2083   -6.2167    0.0000 C   0  0
    4.2042   -7.0458    0.0000 O   0  0
    3.4875   -5.8042    0.0000 C   0  0
    2.7694   -6.2176    0.0000 N   0  0
    3.4864   -4.9750    0.0000 C   0  0
    4.2045   -4.5574    0.0000 C   0  0
    4.2035   -3.7282    0.0000 C   0  0
    4.9237   -4.9732    0.0000 C   0  0
    2.0555   -5.8042    0.0000 C   0  0
    1.3405   -6.2158    0.0000 C   0  0
    2.0565   -4.9792    0.0000 O   0  0
  2  6  1  0
  7  8  2  0
  8  9  1  0
 16 17  1  0
 14 16  1  0
  1 14  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 14 15  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 10 13  1  0
  6  7  1  0
  3  4  1  0
 24 25  1  0
 22 24  1  0
 17 22  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 22 23  2  0
 25 30  1  0
  3  5  2  0
 30 31  1  0
  2  3  1  0
 30 32  2  0
M  END
> <Source_Id>
C11297

> <Synonyms>
N-Acetyl-leu-leu-tyr-amide
 NAc-LLY-amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-leu-leu-tyr-amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N

> <MMDid>
8259

> <Molecular_Formula>
C23H36N4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.268571

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
   11.8000   -7.5875    0.0000 C   0  0
   12.5167   -7.1709    0.0000 C   0  0
   12.5125   -6.3417    0.0000 O   0  0
   13.2333   -7.5834    0.0000 O   0  0
   13.9458   -7.1667    0.0000 C   0  0
   11.0791   -7.1750    0.0000 N   0  0
   10.3583   -7.5834    0.0000 C   0  0
   10.3542   -8.4125    0.0000 O   0  0
    9.6375   -7.1709    0.0000 C   0  0
   12.5250   -8.8333    0.0000 C   0  0
   12.5250   -9.6625    0.0000 C   0  0
   13.2453  -10.0750    0.0000 C   0  0
   13.9573   -9.6625    0.0000 C   0  0
   13.9573   -8.8333    0.0000 C   0  0
   13.2453   -8.4166    0.0000 C   0  0
   11.8041   -8.4166    0.0000 C   0  0
    8.9194   -7.5843    0.0000 N   0  0
    8.2000   -7.1708    0.0000 C   0  0
    7.4875   -7.5833    0.0000 C   0  0
    6.7708   -7.1708    0.0000 N   0  0
    6.0541   -7.5833    0.0000 C   0  0
    5.3375   -7.1708    0.0000 O   0  0
    9.6364   -6.3417    0.0000 C   0  0
   10.3545   -5.9241    0.0000 C   0  0
   10.3535   -5.0949    0.0000 C   0  0
   11.0737   -6.3399    0.0000 C   0  0
    8.1997   -6.3417    0.0000 O   0  0
    7.4875   -8.4125    0.0000 C   0  0
    8.2019   -8.8292    0.0000 C   0  0
    8.2019   -9.6583    0.0000 C   0  0
    8.9206  -10.0708    0.0000 C   0  0
 10 16  1  0
  1 16  1  0
  9 17  1  0
  7  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  2  3  2  0
 19 20  1  0
  1  6  1  0
 20 21  1  0
  1  2  1  0
 21 22  2  0
  6  7  1  0
  9 23  1  0
  2  4  1  0
 23 24  1  0
 10 11  2  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
 12 13  2  0
 18 27  2  0
 13 14  1  0
 19 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
  7  8  2  0
 30 31  1  0
M  END
> <Source_Id>
C11298

> <Synonyms>
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester
 f-NLP-ME

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester

> <Canonical_Smiles>
CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC

> <MMDid>
8260

> <Molecular_Formula>
C23H35N3O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.257672

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
   11.6436   -3.4512    0.0000 C   0  0
   12.4637   -3.4133    0.0000 N   0  0
   11.4264   -4.2435    0.0000 C   0  0
   10.9306   -3.0449    0.0000 C   0  0
   13.1733   -2.9967    0.0000 C   0  0
   12.7568   -4.1822    0.0000 C   0  0
   12.1154   -4.6987    0.0000 C   0  0
   10.2176   -3.4512    0.0000 O   0  0
   10.9272   -2.2181    0.0000 O   0  0
   13.8829   -3.4133    0.0000 C   0  0
   13.1698   -2.1733    0.0000 O   0  0
    9.5113   -3.0449    0.0000 C   0  0  1  0  0  0
   14.5684   -2.9656    0.0000 N   0  0
   14.0932   -4.2098    0.0000 C   0  0
    9.5113   -2.2216    0.0000 C   0  0  1  0  0  0
    8.7941   -3.4477    0.0000 C   0  0
   15.2064   -3.4822    0.0000 C   0  0
   14.9133   -4.2470    0.0000 O   0  0
   10.2176   -1.8112    0.0000 C   0  0
    8.9182   -1.6361    0.0000 C   0  0
    8.7906   -4.2746    0.0000 C   0  0
    8.0776   -3.0380    0.0000 C   0  0
   16.0780   -3.1518    0.0000 C   0  0
   10.2176   -0.9913    0.0000 C   0  0
   16.2842   -2.3560    0.0000 C   0  0
   10.9306   -0.5816    0.0000 C   0  0
   15.7056   -1.7698    0.0000 C   0  0
   17.0801   -2.1353    0.0000 O   0  0
   11.6436   -0.9844    0.0000 N   0  0
   10.9272    0.2453    0.0000 O   0  0
   15.9194   -0.9740    0.0000 C   0  0  1  0  0  0
   12.3568   -0.5781    0.0000 C   0  0
   15.2064   -0.5678    0.0000 C   0  0
   16.6807   -0.6609    0.0000 O   0  0
   13.0698   -0.9809    0.0000 C   0  0
   14.4967   -0.9775    0.0000 C   0  0
   13.7794   -0.5747    0.0000 C   0  0
   14.4932   -1.8009    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  8 12  1  0
 10 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  1  6
 13 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  6
 16 21  1  0
 16 22  1  0
 17 23  1  0
 19 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 29 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 33 36  2  0
 35 37  2  0
 36 38  1  0
  6  7  1  0
 17 18  1  0
 36 37  1  0
M  END
> <Source_Id>
C11299

> <Synonyms>
Virginiamycin M1
 Mikamycin A
 Pristinamycin IIA
 Streptogramin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Virginiamycin M1

> <Canonical_Smiles>
CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C)n3

> <MMDid>
8261

> <Molecular_Formula>
C28H35N3O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.247502

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    5.6917  -10.1291    0.0000 C   0  0
    5.6917  -10.9583    0.0000 C   0  0
    6.4121  -11.3708    0.0000 C   0  0
    7.1282  -10.9583    0.0000 C   0  0
    7.1282  -10.1291    0.0000 C   0  0
    6.4121   -9.7125    0.0000 C   0  0
    7.8333   -8.8792    0.0000 C   0  0
    7.1166   -8.4667    0.0000 C   0  0
    7.1125   -7.6375    0.0000 C   0  0
    7.8250   -7.2167    0.0000 C   0  0
    8.5417   -7.6333    0.0000 C   0  0  1  0  0  0
    9.2584   -7.2125    0.0000 C   0  0  1  0  0  0
    9.9750   -7.6291    0.0000 C   0  0
   10.6917   -7.2084    0.0000 C   0  0
    9.2542   -6.3833    0.0000 O   0  0
   11.4084   -7.6250    0.0000 C   0  0  2  0  0  0
   12.1250   -7.2042    0.0000 C   0  0
   11.4042   -8.4542    0.0000 C   0  0  1  0  0  0
   12.1208   -8.8667    0.0000 C   0  0  2  0  0  0
   12.1166   -9.6959    0.0000 C   0  0  2  0  0  0
   12.8333   -8.4500    0.0000 C   0  0
   12.8291  -10.1125    0.0000 O   0  0
   11.3959  -10.1083    0.0000 C   0  0  1  0  0  0
   11.3917  -10.9375    0.0000 O   0  0
   10.6750   -9.6917    0.0000 C   0  0  2  0  0  0
   10.6708   -8.8625    0.0000 O   0  0
    9.9541  -10.1041    0.0000 C   0  0  1  0  0  0
    9.2334   -9.6875    0.0000 C   0  0
    8.5125  -10.1000    0.0000 O   0  0
    7.7916   -9.6834    0.0000 C   0  0  2  0  0  0
    9.2292   -8.8583    0.0000 O   0  0
    9.9500  -10.9333    0.0000 C   0  0
   10.6708  -10.5208    0.0000 O   0  0
    8.5375   -8.4625    0.0000 O   0  0
    9.9708   -5.9667    0.0000 C   0  0
   12.1083  -11.3500    0.0000 C   0  0
    9.2542   -8.0416    0.0000 C   0  0
 18 26  1  1
  2  3  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  3  4  2  0
 19 21  1  1
  9 10  1  0
 20 22  1  6
  4  5  1  0
 20 23  1  0
 10 11  1  0
 23 24  1  1
  5  6  2  0
 23 25  1  0
 11 12  1  0
 25 26  1  1
  6  1  1  0
 25 27  1  0
 12 13  1  0
 27 28  1  0
 30  5  1  6
 28 29  1  0
 13 14  2  0
 29 30  1  0
 28 31  2  0
 12 15  1  6
 27 32  1  6
 30  7  1  0
 25 33  1  6
 14 16  1  0
 11 34  1  1
  1  2  2  0
 16 17  1  6
 15 35  1  0
  7  8  1  0
 24 36  1  0
 16 18  1  0
 34 37  1  0
M  END
> <Source_Id>
C11300

> <Synonyms>
Soraphen A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soraphen A

> <Canonical_Smiles>
CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC)c3ccccc3

> <MMDid>
8262

> <Molecular_Formula>
C29H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.30362

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    7.3391   -5.6295    0.0000 C   0  0  1  0  0  0
    8.0460   -5.2225    0.0000 C   0  0  1  0  0  0
    6.6426   -5.2260    0.0000 C   0  0  1  0  0  0
    7.3391   -6.4363    0.0000 C   0  0
    8.0564   -4.4260    0.0000 C   0  0  1  0  0  0
    9.4184   -5.2398    0.0000 C   0  0
    5.9322   -5.6295    0.0000 C   0  0  2  0  0  0
    6.6426   -4.4156    0.0000 C   0  0
    6.6426   -6.8363    0.0000 C   0  0
    8.7453   -4.0432    0.0000 C   0  0  2  0  0  0
    7.3391   -4.0156    0.0000 C   0  0
    8.0667   -3.6226    0.0000 C   0  0
    9.4253   -4.4467    0.0000 C   0  0
    5.9253   -6.4260    0.0000 C   0  0  2  0  0  0
    5.2391   -5.2260    0.0000 C   0  0
    5.9322   -4.8156    0.0000 C   0  0
    8.7591   -3.2399    0.0000 C   0  0  1  0  0  0
    5.2288   -6.8260    0.0000 C   0  0
    4.5288   -5.6295    0.0000 C   0  0
    9.4633   -2.8426    0.0000 C   0  0
    8.0633   -2.6501    0.0000 C   0  0
    4.5184   -6.4260    0.0000 C   0  0  1  0  0  0
   10.1529   -3.2606    0.0000 C   0  0
    3.8039   -6.8260    0.0000 O   0  0
   10.8564   -2.8674    0.0000 C   0  0
   11.5460   -3.2812    0.0000 N   0  0
   10.8667   -2.0639    0.0000 O   0  0
   12.2621   -2.8788    0.0000 C   0  0
   12.9665   -3.3014    0.0000 C   0  0
    2.9792   -6.8208    0.0000 S   0  0
    2.9750   -6.0000    0.0000 O   0  0
    2.1584   -6.8167    0.0000 O   0  0
    2.9750   -7.6417    0.0000 O   0  5
   12.9526   -4.1263    0.0000 O   0  0
   13.6878   -2.9009    0.0000 O   0  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  6
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  1
 19 22  1  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
  1  2  1  0
 30 32  2  0
  1  3  1  0
 30 33  1  0
 29 34  2  0
  1  4  1  6
 29 35  1  0
M  CHG  1  33  -1
M  END
> <Source_Id>
C11301
LMST05030004

> <Synonyms>
Sulfoglycolithocholate
 Glycolithocholate 3-sulfate
 Sulfolithocholylglycine
LMST05030004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Sulfoglycolithocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]

> <MMDid>
8263

> <Molecular_Formula>
C26H42NO7S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
512.267651

$$$$

  SciTegic01210910582D

 28 27  0  0  1  0            999 V2000
    6.8517   -6.2777    0.0000 C   0  0  1  0  0  0
    7.5618   -5.8685    0.0000 C   0  0
    6.1451   -5.8685    0.0000 N   0  0
    6.8655   -7.2389    0.0000 C   0  0
    7.5618   -5.0536    0.0000 O   0  0
    5.4392   -6.2777    0.0000 C   0  0
    6.0823   -7.6936    0.0000 S   0  0
    4.7326   -5.8685    0.0000 C   0  0
    5.4392   -7.0961    0.0000 O   0  0
    6.0823   -8.5121    0.0000 C   0  0
    4.0260   -6.2777    0.0000 C   0  0
    5.3799   -8.9212    0.0000 C   0  0
    3.3201   -5.8685    0.0000 C   0  0  1  0  0  0
    4.6698   -8.5121    0.0000 C   0  0
    2.6135   -6.2777    0.0000 C   0  0
    3.3201   -5.0536    0.0000 N   0  0
    3.9632   -8.9212    0.0000 C   0  0
    1.9069   -5.8685    0.0000 O   0  0
    2.6169   -7.0961    0.0000 O   0  0
    3.2566   -8.5121    0.0000 C   0  0
    2.5507   -8.9212    0.0000 C   0  0
    1.8410   -8.5113    0.0000 C   0  0
    1.1308   -8.9205    0.0000 C   0  0
    8.2717   -6.2782    0.0000 N   0  0
    8.9776   -5.8688    0.0000 C   0  0
    9.6874   -6.2785    0.0000 C   0  0
   10.3975   -5.8691    0.0000 O   0  0
    9.6873   -7.0976    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
  2 24  1  0
  1  4  1  6
 24 25  1  0
  2  5  2  0
 25 26  1  0
  3  6  1  0
 26 27  2  0
  4  7  1  0
 26 28  1  0
M  END
> <Source_Id>
C11302

> <Synonyms>
S-Octyl GSH
 S-Octyl glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Octyl GSH

> <Canonical_Smiles>
CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
8264

> <Molecular_Formula>
C18H33N3O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.209008

$$$$

  SciTegic01210910582D

 30 29  0  0  1  0            999 V2000
   10.6892   -7.6944    0.0000 C   0  0  1  0  0  0
   11.3993   -7.2852    0.0000 C   0  0
    9.9826   -7.2852    0.0000 N   0  0
   10.7030   -8.6556    0.0000 C   0  0
   11.3993   -6.4703    0.0000 O   0  0
    9.2767   -7.6944    0.0000 C   0  0
    9.9198   -9.1103    0.0000 S   0  0
    8.5701   -7.2852    0.0000 C   0  0
    9.2767   -8.5128    0.0000 O   0  0
    9.9198   -9.9288    0.0000 C   0  0
    7.8635   -7.6944    0.0000 C   0  0
    9.2133  -10.3379    0.0000 C   0  0
    7.1534   -7.2852    0.0000 C   0  0  1  0  0  0
    8.5073   -9.9288    0.0000 C   0  0
    6.4510   -7.6944    0.0000 C   0  0
    7.1534   -6.4703    0.0000 N   0  0
    7.8007  -10.3379    0.0000 C   0  0
    5.7444   -7.2852    0.0000 O   0  0
    6.4544   -8.5128    0.0000 O   0  0
    7.0941   -9.9288    0.0000 C   0  0
    6.3882  -10.3379    0.0000 C   0  0
    5.6785   -9.9280    0.0000 C   0  0
    4.9683  -10.3371    0.0000 C   0  0
   12.1092   -7.6949    0.0000 N   0  0
   12.8151   -7.2855    0.0000 C   0  0
   13.5249   -7.6952    0.0000 C   0  0
   14.2350   -7.2858    0.0000 O   0  0
   13.5248   -8.5143    0.0000 O   0  0
    4.2587   -9.9272    0.0000 C   0  0
    3.5527  -10.3363    0.0000 C   0  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
  2 24  1  0
  1  4  1  6
 24 25  1  0
  2  5  2  0
 25 26  1  0
  3  6  1  0
 26 27  2  0
  4  7  1  0
 26 28  1  0
  6  8  1  0
 23 29  1  0
  6  9  2  0
 29 30  1  0
M  END
> <Source_Id>
C11303

> <Synonyms>
S-Decyl GSH
 S-Decyl glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-Decyl GSH

> <Canonical_Smiles>
CCCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
8265

> <Molecular_Formula>
C20H37N3O6S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.240308

$$$$

  SciTegic01210910582D

 44 44  0  0  1  0            999 V2000
   14.0149   -1.5859    0.0000 C   0  0
   13.9943   -2.4135    0.0000 C   0  0  2  0  0  0
   13.2322   -1.3135    0.0000 C   0  0
   14.7219   -1.1721    0.0000 C   0  0
   13.2012   -2.6549    0.0000 C   0  0
   14.7115   -2.8239    0.0000 C   0  0
   12.7357   -1.9790    0.0000 C   0  0
   12.9839   -0.5273    0.0000 O   0  0
   15.4391   -1.5825    0.0000 C   0  0
   15.4219   -2.4135    0.0000 C   0  0
   16.1495   -1.1721    0.0000 C   0  0
   16.1391   -2.8204    0.0000 C   0  0  2  0  0  0
   16.8667   -1.5825    0.0000 C   0  0
   16.8529   -2.4066    0.0000 C   0  0
   16.0873   -3.6618    0.0000 O   0  0
   17.5840   -1.1721    0.0000 C   0  0
   17.5667   -2.8204    0.0000 C   0  0
   18.2943   -1.5825    0.0000 C   0  0
   18.2840   -2.4066    0.0000 C   0  0
   19.0115   -1.1721    0.0000 C   0  0
   18.9977   -2.8204    0.0000 C   0  0
   19.7219   -1.5825    0.0000 O   0  0
   19.0115   -0.3445    0.0000 O   0  0
   19.7115   -2.4066    0.0000 C   0  0
   13.9684   -4.9764    0.0000 C   0  0  1  0  0  0
   14.6785   -5.3857    0.0000 C   0  0
   13.2617   -5.3857    0.0000 N   0  0
   13.9822   -4.0152    0.0000 C   0  0
   14.6785   -6.2005    0.0000 O   0  0
   12.5559   -4.9764    0.0000 C   0  0
   13.1990   -3.5605    0.0000 S   0  0
   11.8492   -5.3857    0.0000 C   0  0
   12.5559   -4.1622    0.0000 O   0  0
   11.1427   -4.9764    0.0000 C   0  0
   10.4326   -5.3857    0.0000 C   0  0  1  0  0  0
    9.7302   -4.9764    0.0000 C   0  0
   10.4326   -6.2005    0.0000 N   0  0
    9.0236   -5.3857    0.0000 O   0  0
    9.7336   -4.1622    0.0000 O   0  0
   15.3884   -4.9760    0.0000 N   0  0
   16.0942   -5.3854    0.0000 C   0  0
   16.8041   -4.9757    0.0000 C   0  0
   17.5141   -5.3850    0.0000 O   0  0
   16.8039   -4.1607    0.0000 O   0  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 25 26  1  0
 25 27  1  0
 25 28  1  1
 26 29  2  0
 27 30  1  0
 28 31  1  0
 30 32  1  0
 30 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 36 38  1  0
 36 39  2  0
 13 16  1  0
 26 40  1  0
 14 17  1  0
 40 41  1  0
 16 18  1  0
 41 42  1  0
 17 19  1  0
 42 43  2  0
 18 20  1  0
 42 44  1  0
 31  5  1  0
M  END
> <Source_Id>
C11304

> <Synonyms>
S-(PGA1)-glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(PGA1)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(=O)O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
8266

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   14.1501  -10.4140    0.0000 C   0  0
   12.9365  -11.1609    0.0000 C   0  0
   11.7229  -10.4607    0.0000 C   0  0
   11.7229   -9.0604    0.0000 C   0  0
   12.8898   -8.3603    0.0000 C   0  0
   14.1501   -9.0137    0.0000 C   0  0
   10.5093   -8.3603    0.0000 N   0  3
    9.1090   -8.3603    0.0000 N   0  0
    8.6889   -7.0066    0.0000 N   0  0
    9.8091   -6.2131    0.0000 C   0  0
   10.9294   -7.0066    0.0000 N   0  0
    5.4682  -10.4607    0.0000 C   0  0
    5.4682   -9.0604    0.0000 C   0  0
    6.6818   -8.3603    0.0000 C   0  0
    7.8954   -9.0604    0.0000 C   0  0
    7.8954  -10.4607    0.0000 C   0  0
    6.6818  -11.1609    0.0000 C   0  0
    9.8091   -4.8128    0.0000 C   0  0
    8.5955   -4.1127    0.0000 C   0  0
    8.5955   -2.7124    0.0000 C   0  0
    9.8091   -2.0122    0.0000 C   0  0
   11.0227   -2.7124    0.0000 C   0  0
   11.0227   -4.1127    0.0000 C   0  0
   12.8800   -6.9533    0.0000 Cl  0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15  8  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
M  CHG  2   7   1  24  -1
M  END
> <Source_Id>
C11305

> <Synonyms>
Triphenyltetrazolium chloride
 2,3,5-Triphenyltetrazolium chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triphenyltetrazolium chloride

> <Canonical_Smiles>
[Cl-].c1ccc(cc1)c2n[n+](c3ccccc3)n(n2)c4ccccc4

> <MMDid>
8267

> <Molecular_Formula>
C19H15ClN4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.09852371

$$$$

  SciTegic01210910582D

 27 26  0  0  1  0            999 V2000
   12.1306   -5.8676    0.0000 C   0  0
   11.4181   -5.4551    0.0000 C   0  0  1  0  0  0
   10.7014   -5.8676    0.0000 N   0  0
   11.4181   -4.6259    0.0000 C   0  0
   12.1325   -4.2092    0.0000 C   0  0
   12.1325   -3.3801    0.0000 C   0  0
   12.8512   -2.9676    0.0000 C   0  0
   12.8454   -5.4557    0.0000 O   0  0
    9.9806   -5.4592    0.0000 C   0  0
    9.9765   -4.6301    0.0000 O   0  0
    9.2598   -5.8717    0.0000 C   0  0  1  0  0  0
    8.5417   -5.4583    0.0000 N   0  0
    9.2587   -6.7009    0.0000 C   0  0
    9.9768   -7.1185    0.0000 C   0  0
    9.9758   -7.9477    0.0000 C   0  0
   10.6960   -6.7027    0.0000 C   0  0
    7.8209   -5.8667    0.0000 C   0  0
    7.8168   -6.6958    0.0000 O   0  0
    7.1001   -5.4542    0.0000 C   0  0  1  0  0  0
    6.3820   -5.8676    0.0000 N   0  0
    7.0990   -4.6250    0.0000 C   0  0
    7.8171   -4.2074    0.0000 C   0  0
    7.8161   -3.3782    0.0000 C   0  0
    8.5363   -4.6232    0.0000 C   0  0
    5.6680   -5.4542    0.0000 C   0  0
    4.9530   -5.8658    0.0000 C   0  0
    5.6690   -4.6292    0.0000 O   0  0
 11 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 10  2  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
 19 20  1  0
 17 19  1  0
 12 17  1  0
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  1  0
 17 18  2  0
 11 12  1  0
 20 25  1  0
  9 11  1  0
 25 26  1  0
  3  9  1  0
 25 27  2  0
M  END
> <Source_Id>
C11306

> <Synonyms>
Acetylleucyl-leucyl-norleucinal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetylleucyl-leucyl-norleucinal

> <Canonical_Smiles>
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O

> <MMDid>
8268

> <Molecular_Formula>
C20H37N3O4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.278407

$$$$

  SciTegic01210910582D

 24 22  0  0  0  0            999 V2000
   33.2871  -14.1069    0.0000 Cl  0  5
   33.2838  -16.6466    0.0000 O   0  0
   10.0431  -13.6656    0.0000 C   0  0
   11.2931  -14.3678    0.0000 C   0  0
   12.4904  -13.7369    0.0000 C   0  0
   13.6747  -14.4321    0.0000 C   0  0
   14.9364  -13.7369    0.0000 C   0  0
   16.1278  -14.4321    0.0000 C   0  0
   17.3250  -13.7369    0.0000 C   0  0
   18.5809  -14.5152    0.0000 C   0  0
   19.7709  -13.8129    0.0000 C   0  0
   20.9625  -14.5152    0.0000 C   0  0
   22.2240  -13.8773    0.0000 C   0  0
   23.4154  -14.5797    0.0000 C   0  0
   24.5880  -13.8773    0.0000 C   0  0
   25.8625  -14.6497    0.0000 C   0  0
   27.0411  -13.9488    0.0000 C   0  0
   28.2384  -14.6497    0.0000 N   0  3
   28.2247  -16.0340    0.0000 C   0  0
   29.4151  -16.7421    0.0000 C   0  0
   30.6245  -16.0551    0.0000 C   0  0
   30.6367  -14.6742    0.0000 C   0  0
   29.4463  -13.9662    0.0000 C   0  0
    8.7845  -14.4177    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3  4  1  0
  4  5  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  5  6  1  0
  3 24  1  0
M  CHG  2   1  -1  18   1
M  END
> <Source_Id>
C11307
D01062

> <Synonyms>
Cetylpyridinium chloride
Cetylpyridinium chloride hydrate (JAN/USP)
 Cetylpyridinium chloride
 Sprol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cetylpyridinium chloride

> <Canonical_Smiles>
O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1

> <MMDid>
8269

> <Molecular_Formula>
C21H40ClNO

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.27984171

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
    3.4958   -5.7042    0.0000 C   0  0
    3.4958   -6.5334    0.0000 C   0  0
    4.2120   -6.9500    0.0000 C   0  0
    4.9282   -6.5334    0.0000 C   0  0
    4.9282   -5.7042    0.0000 C   0  0
    4.2120   -5.2917    0.0000 C   0  0
    5.6471   -5.2922    0.0000 C   0  0
    6.3654   -5.7053    0.0000 C   0  0  2  0  0  0
    7.0844   -5.2933    0.0000 N   0  0
    6.3648   -6.5344    0.0000 C   0  0
    5.6459   -6.9506    0.0000 O   0  0
    7.0832   -6.9516    0.0000 O   0  0
    7.8027   -5.7063    0.0000 C   0  0
    8.5217   -5.2944    0.0000 N   0  0
    7.8021   -6.5355    0.0000 O   0  0
    9.2400   -5.7074    0.0000 C   0  0  2  0  0  0
    9.9548   -5.2954    0.0000 C   0  0
    9.2394   -6.5366    0.0000 C   0  0
    8.5224   -6.9491    0.0000 C   0  0
    8.5218   -7.7783    0.0000 C   0  0
    9.2401   -8.1913    0.0000 N   0  0
    9.9549   -7.7793    0.0000 C   0  0
    9.9555   -6.9502    0.0000 N   0  0
   10.6733   -8.1924    0.0000 N   0  0
   10.6731   -5.7085    0.0000 N   0  0
    9.9554   -4.4663    0.0000 O   0  0
   11.3920   -5.2965    0.0000 C   0  0  2  0  0  0
   12.1104   -5.7095    0.0000 C   0  0
   11.3927   -4.4673    0.0000 C   0  0
   12.1116   -4.0512    0.0000 C   0  0
   12.1122   -3.2220    0.0000 C   0  0
   12.8299   -4.4684    0.0000 C   0  0
   12.8293   -5.2976    0.0000 N   0  0
   12.1098   -6.5387    0.0000 O   0  0
   13.5477   -5.7106    0.0000 C   0  0  2  0  0  0
   14.2666   -5.2986    0.0000 C   0  0
   13.5470   -6.5398    0.0000 C   0  0
   14.2654   -6.9569    0.0000 C   0  0
   14.2616   -7.7831    0.0000 C   0  0
   14.9799   -8.1961    0.0000 C   0  0
   15.6947   -7.7842    0.0000 C   0  0
   15.6953   -6.9550    0.0000 C   0  0
   14.9811   -6.5378    0.0000 C   0  0
   14.2672   -4.4695    0.0000 O   0  0
 22 23  1  0
 23 18  1  0
  5  6  2  0
 22 24  2  0
 10 12  1  0
 17 25  1  0
  6  1  1  0
 17 26  2  0
  9 13  1  0
 25 27  1  0
 27 28  1  0
 13 14  1  0
 27 29  1  1
  5  7  1  0
 29 30  1  0
 13 15  2  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
 14 16  1  0
 28 33  1  0
  8  7  1  6
 28 34  2  0
 16 17  1  0
 33 35  1  0
  2  3  1  0
 35 36  1  0
 16 18  1  6
 35 37  1  6
  8  9  1  0
 37 38  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
 10 11  2  0
 18 19  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 19 20  1  0
 20 21  1  0
 36 44  2  0
 21 22  1  0
M  END
> <Source_Id>
C11308

> <Synonyms>
Chymostatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chymostatin

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2CCNC(=N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O

> <MMDid>
8270

> <Molecular_Formula>
C31H41N7O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.311833

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    7.6042  -12.7625    0.0000 C   0  0
    8.2728  -12.3083    0.0000 C   0  0
    5.9997  -10.8956    0.0000 C   0  0  1  0  0  0
    5.5976  -11.6160    0.0000 C   0  0
    6.0219  -12.3252    0.0000 O   0  0
    6.8447  -12.3121    0.0000 C   0  0  1  0  0  0
    7.2468  -11.5917    0.0000 C   0  0  1  0  0  0
    6.8261  -10.8845    0.0000 C   0  0
    3.9475  -11.6151    0.0000 C   0  0  1  0  0  0
    4.3605  -12.3293    0.0000 C   0  0
    5.1869  -12.3279    0.0000 C   0  0
    5.1839  -10.9002    0.0000 O   0  0
    4.3610  -10.8995    0.0000 C   0  0  1  0  0  0
    3.9782  -10.1806    0.0000 C   0  0
    3.1225  -11.6152    0.0000 C   0  0
    8.0217  -11.5970    0.0000 C   0  0
    5.5772  -10.1870    0.0000 C   0  0
    0.4250   -9.7625    0.0000 C   0  0
    0.4250  -10.5875    0.0000 C   0  0
    1.1412  -11.0000    0.0000 C   0  0
    1.1412   -9.3500    0.0000 C   0  0
    1.8532   -9.7625    0.0000 C   0  0
    1.8497  -10.5895    0.0000 C   0  0
    2.6352  -10.8484    0.0000 N   0  0
    3.1240  -10.1813    0.0000 C   0  0
    2.6408   -9.5102    0.0000 O   0  0
   -0.2893  -11.0004    0.0000 N   0  0
   -1.0039  -10.5882    0.0000 C   0  0
    1.1422  -11.8250    0.0000 C   0  0
    1.8572  -12.2366    0.0000 O   0  0
    0.4283  -12.2384    0.0000 O   0  0
    7.6295  -13.5871    0.0000 C   0  0
    6.9280  -14.0213    0.0000 O   0  0
    8.3562  -13.9775    0.0000 C   0  0
    8.4708  -14.7964    0.0000 N   0  0
    9.2827  -14.9432    0.0000 C   0  0
    9.6730  -14.2164    0.0000 C   0  0
    9.1025  -13.6205    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 22 21  1  0
 21 18  2  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12 13  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 13  9  1  0
 19 27  1  0
  6  7  1  0
 27 28  1  0
 13 14  1  6
 20 29  1  0
  7  8  1  0
 29 30  1  0
  9 15  1  6
 29 31  2  0
 25 14  1  0
  8  3  1  0
  1 32  1  0
  7 16  1  1
 32 33  2  0
 32 34  1  0
  3 17  1  6
  6  1  1  1
  1  2  1  0
  3  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  2  0
M  END
> <Source_Id>
C11309

> <Synonyms>
Calcimycin
 Ionophore A23187

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcimycin

> <Canonical_Smiles>
CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O

> <MMDid>
8271

> <Molecular_Formula>
C29H37N3O6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.268237

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.7958   -5.5083    0.0000 C   0  0
   -0.7958   -6.3375    0.0000 C   0  0
   -0.0755   -6.7542    0.0000 C   0  0
    0.6407   -6.3375    0.0000 C   0  0
    0.6407   -5.5083    0.0000 C   0  0
   -0.0755   -5.0958    0.0000 C   0  0
    1.3596   -5.0964    0.0000 C   0  0
    2.0767   -5.5104    0.0000 C   0  0
    2.7957   -5.0984    0.0000 C   0  0
    2.7963   -4.2692    0.0000 N   0  3
    2.0780   -3.8520    0.0000 C   0  0
    1.3590   -4.2682    0.0000 C   0  0
    3.5153   -3.8531    0.0000 C   0  0
  5  7  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 10 13  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C11310

> <Synonyms>
1-Methyl-4-phenylpyridinium
 N-Methyl-4-phenylpyridine
 Cyperquat

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methyl-4-phenylpyridinium

> <Canonical_Smiles>
C[n+]1ccc(cc1)c2ccccc2

> <MMDid>
8272

> <Molecular_Formula>
C12H12N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
170.097523

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
    4.4912   -9.6458    0.0000 C   0  0  2  0  0  0
    5.2032  -10.0541    0.0000 C   0  0
    5.9153   -9.6458    0.0000 C   0  0  1  0  0  0
    5.9153   -8.8208    0.0000 O   0  0
    3.0672   -8.8208    0.0000 C   0  0
    3.0672   -9.6458    0.0000 C   0  0
    3.7792  -10.0541    0.0000 C   0  0  1  0  0  0
    4.4912   -8.8208    0.0000 O   0  0
    3.7792   -8.4041    0.0000 C   0  0  1  0  0  0
    0.9917   -3.4708    0.0000 C   0  0
    1.7037   -3.0541    0.0000 C   0  0  1  0  0  0
    0.9917   -4.2958    0.0000 C   0  0
    0.2860   -4.7059    0.0000 C   0  0
    0.2861   -5.5261    0.0000 C   0  0
    0.9941   -5.9340    0.0000 C   0  0
    0.9923   -6.7551    0.0000 C   0  0  2  0  0  0
    1.7049   -7.1711    0.0000 C   0  0
    2.4157   -3.4708    0.0000 C   0  0  2  0  0  0
    3.1280   -3.0590    0.0000 C   0  0  2  0  0  0
    3.8413   -3.4768    0.0000 C   0  0
    4.5559   -3.0641    0.0000 C   0  0  1  0  0  0
    5.2712   -3.4834    0.0000 C   0  0  2  0  0  0
    6.7040   -3.4914    0.0000 C   0  0
    5.9877   -3.0705    0.0000 C   0  0  1  0  0  0
    6.6994   -4.3206    0.0000 C   0  0  1  0  0  0
    7.3995   -5.5700    0.0000 C   0  0  1  0  0  0
    7.4119   -4.7396    0.0000 C   0  0  2  0  0  0
    6.6765   -5.9752    0.0000 C   0  0
    5.9364   -7.2001    0.0000 C   0  0
    6.6640   -6.8010    0.0000 C   0  0
    5.2275   -6.7718    0.0000 O   0  0
    4.5040   -7.1720    0.0000 C   0  0  1  0  0  0
    3.7952   -6.7386    0.0000 C   0  0  2  0  0  0
    2.3578   -6.7018    0.0000 C   0  0
    3.0681   -7.1385    0.0000 C   0  0  1  0  0  0
    1.6959   -2.2291    0.0000 C   0  0
    2.4084   -4.2958    0.0000 O   0  0
    3.7084   -2.4708    0.0000 C   0  0
    2.5375   -2.4708    0.0000 O   0  0
    3.8334   -4.2999    0.0000 O   0  0
    4.5500   -2.2374    0.0000 C   0  0
    5.2667   -4.3083    0.0000 O   0  0
    5.9834   -2.2416    0.0000 C   0  0
    7.4125   -3.0708    0.0000 O   0  0
    5.9792   -4.7249    0.0000 C   0  0
    8.1209   -4.3208    0.0000 O   0  0
    8.1084   -5.9791    0.0000 C   0  0
    5.9292   -8.0249    0.0000 O   0  0
    3.7875   -5.9124    0.0000 C   0  0
    0.2750   -7.1624    0.0000 C   0  0
   -0.4416   -6.7499    0.0000 C   0  0
    4.4959   -7.9958    0.0000 C   0  0  1  0  0  0
    5.2084   -8.4083    0.0000 C   0  0
    3.0625   -7.9916    0.0000 O   0  0
    3.7750  -10.8791    0.0000 C   0  0
    6.6250  -10.0583    0.0000 C   0  0
 29 30  1  0
  5  9  1  0
  6  7  1  0
 32 31  1  6
 33 32  1  0
  7  1  1  0
 15 16  1  0
 16 17  1  0
 33 35  1  0
 35 34  1  6
 17 34  1  0
 11 36  1  6
  1  8  1  0
 18 37  1  6
  9  8  1  1
 19 38  1  1
 18 19  1  0
 19 39  1  6
 20 19  1  0
 20 40  2  0
 10 12  1  0
 21 41  1  6
 22 42  1  6
 20 21  1  0
 24 43  1  6
 22 21  1  0
 23 44  2  0
  1  2  1  6
 25 45  1  1
 10 11  1  0
 27 46  1  1
 18 11  1  0
 26 47  1  6
 22 24  1  0
 29 48  2  0
 25 23  1  0
 23 24  1  0
 33 49  1  6
  2  3  1  0
  3  4  1  1
  5  6  1  0
 16 50  1  6
 25 27  1  0
 50 51  1  0
 28 26  1  0
 32 52  1  0
 26 27  1  0
 52 53  1  1
 52  9  1  0
 12 13  2  0
  9 54  1  0
 54 35  1  0
 13 14  1  0
  7 55  1  6
 14 15  2  0
 28 30  2  0
  3 56  1  0
 31 29  1  0
M  END
> <Source_Id>
C11311

> <Synonyms>
Oligomycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oligomycin A

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C

> <MMDid>
8273

> <Molecular_Formula>
C45H74O11

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.523115

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
    4.1578   -8.0959    0.0000 C   0  0  2  0  0  0
    4.8698   -8.5042    0.0000 C   0  0
    5.5819   -8.0959    0.0000 C   0  0  1  0  0  0
    5.5819   -7.2709    0.0000 O   0  0
    2.7338   -7.2709    0.0000 C   0  0
    2.7338   -8.0959    0.0000 C   0  0
    3.4458   -8.5042    0.0000 C   0  0  1  0  0  0
    4.1578   -7.2709    0.0000 O   0  0
    3.4458   -6.8542    0.0000 C   0  0  1  0  0  0
    0.6583   -1.9209    0.0000 C   0  0
    1.3703   -1.5042    0.0000 C   0  0  1  0  0  0
    0.6583   -2.7459    0.0000 C   0  0
   -0.0474   -3.1560    0.0000 C   0  0
   -0.0473   -3.9762    0.0000 C   0  0
    0.6607   -4.3841    0.0000 C   0  0
    0.6589   -5.2052    0.0000 C   0  0  2  0  0  0
    1.3715   -5.6212    0.0000 C   0  0
    2.0823   -1.9209    0.0000 C   0  0  2  0  0  0
    2.7946   -1.5091    0.0000 C   0  0  2  0  0  0
    3.5079   -1.9269    0.0000 C   0  0
    4.2225   -1.5142    0.0000 C   0  0  1  0  0  0
    4.9378   -1.9335    0.0000 C   0  0  2  0  0  0
    6.3706   -1.9415    0.0000 C   0  0
    5.6543   -1.5206    0.0000 C   0  0  1  0  0  0
    6.3660   -2.7707    0.0000 C   0  0  1  0  0  0
    7.0661   -4.0201    0.0000 C   0  0  1  0  0  0
    7.0785   -3.1897    0.0000 C   0  0  2  0  0  0
    6.3431   -4.4253    0.0000 C   0  0
    5.6030   -5.6502    0.0000 C   0  0
    6.3306   -5.2511    0.0000 C   0  0
    4.8941   -5.2219    0.0000 O   0  0
    4.1706   -5.6221    0.0000 C   0  0  1  0  0  0
    3.4618   -5.1887    0.0000 C   0  0  2  0  0  0
    2.0244   -5.1519    0.0000 C   0  0
    2.7347   -5.5886    0.0000 C   0  0  1  0  0  0
    1.3625   -0.6792    0.0000 C   0  0
    2.0750   -2.7459    0.0000 O   0  0
    3.3750   -0.9209    0.0000 C   0  0
    2.2041   -0.9209    0.0000 O   0  0
    3.5000   -2.7500    0.0000 O   0  0
    4.2166   -0.6875    0.0000 C   0  0
    4.9333   -2.7584    0.0000 O   0  0
    5.6500   -0.6917    0.0000 C   0  0
    7.0791   -1.5209    0.0000 O   0  0
    5.6458   -3.1750    0.0000 C   0  0
    7.7875   -2.7709    0.0000 O   0  0
    7.7750   -4.4292    0.0000 C   0  0
    5.5958   -6.4750    0.0000 O   0  0
    3.4541   -4.3625    0.0000 C   0  0
   -0.0584   -5.6125    0.0000 C   0  0
   -0.7750   -5.2000    0.0000 C   0  0
    4.1625   -6.4459    0.0000 C   0  0  1  0  0  0
    4.8750   -6.8584    0.0000 C   0  0
    2.7291   -6.4417    0.0000 O   0  0
    3.4416   -9.3292    0.0000 C   0  0
    6.2916   -8.5084    0.0000 C   0  0
    2.0166   -6.8584    0.0000 O   0  0
 29 30  1  0
  5  9  1  0
  6  7  1  0
 32 31  1  6
 33 32  1  0
  7  1  1  0
 15 16  1  0
 16 17  1  0
 33 35  1  0
 35 34  1  6
 17 34  1  0
 11 36  1  6
  1  8  1  0
 18 37  1  6
  9  8  1  1
 19 38  1  1
 18 19  1  0
 19 39  1  6
 20 19  1  0
 20 40  2  0
 10 12  1  0
 21 41  1  6
 22 42  1  6
 20 21  1  0
 24 43  1  6
 22 21  1  0
 23 44  2  0
  1  2  1  6
 25 45  1  1
 10 11  1  0
 27 46  1  1
 18 11  1  0
 26 47  1  6
 22 24  1  0
 29 48  2  0
 25 23  1  0
 23 24  1  0
 33 49  1  6
  2  3  1  0
  3  4  1  1
  5  6  1  0
 16 50  1  6
 25 27  1  0
 50 51  1  0
 28 26  1  0
 32 52  1  0
 26 27  1  0
 52 53  1  1
 52  9  1  0
 12 13  2  0
  9 54  1  0
 54 35  1  0
 13 14  1  0
  7 55  1  6
 14 15  2  0
 28 30  2  0
  3 56  1  0
 31 29  1  0
  5 57  2  0
M  END
> <Source_Id>
C11312

> <Synonyms>
Oligomycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oligomycin B

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C

> <MMDid>
8274

> <Molecular_Formula>
C45H72O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.50238

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
    5.7078  -15.2750    0.0000 C   0  0  2  0  0  0
    6.4240  -15.6833    0.0000 C   0  0
    7.1403  -15.2750    0.0000 C   0  0  1  0  0  0
    7.1403  -14.4458    0.0000 O   0  0
    4.2755  -14.4458    0.0000 C   0  0
    4.2755  -15.2750    0.0000 C   0  0
    4.9917  -15.6833    0.0000 C   0  0  1  0  0  0
    5.7078  -14.4458    0.0000 O   0  0
    4.9917  -14.0250    0.0000 C   0  0  1  0  0  0
    2.1917   -9.0667    0.0000 C   0  0
    2.9037   -8.6500    0.0000 C   0  0  1  0  0  0
    2.1917   -9.8958    0.0000 C   0  0
    1.4818  -10.3101    0.0000 C   0  0
    1.4819  -11.1345    0.0000 C   0  0
    2.1941  -11.5424    0.0000 C   0  0
    2.1923  -12.3676    0.0000 C   0  0  2  0  0  0
    2.9049  -12.7878    0.0000 C   0  0
    3.6198   -9.0667    0.0000 C   0  0  2  0  0  0
    4.3363   -8.6549    0.0000 C   0  0  2  0  0  0
    5.0538   -9.0727    0.0000 C   0  0
    5.7725   -8.6600    0.0000 C   0  0  1  0  0  0
    6.4920   -9.0793    0.0000 C   0  0  2  0  0  0
    7.9290   -9.0873    0.0000 C   0  0
    7.2127   -8.6664    0.0000 C   0  0  1  0  0  0
    7.9244   -9.9206    0.0000 C   0  0  1  0  0  0
    8.6286  -11.1784    0.0000 C   0  0  1  0  0  0
    8.6410  -10.3438    0.0000 C   0  0  2  0  0  0
    7.9015  -11.5836    0.0000 C   0  0
    7.1614  -12.8168    0.0000 C   0  0
    7.8890  -12.4135    0.0000 C   0  0
    6.4483  -12.3843    0.0000 O   0  0
    5.7206  -12.7887    0.0000 C   0  0  1  0  0  0
    5.0077  -12.3511    0.0000 C   0  0  2  0  0  0
    3.5619  -12.3143    0.0000 C   0  0
    4.2764  -12.7552    0.0000 C   0  0  1  0  0  0
    2.8959   -7.8208    0.0000 C   0  0
    3.6125   -9.8958    0.0000 O   0  0
    4.3292   -7.9292    0.0000 C   0  0
    5.0459   -9.8999    0.0000 O   0  0
    5.7666   -7.8291    0.0000 C   0  0
    6.4875   -9.9083    0.0000 O   0  0
    7.2084   -7.8333    0.0000 C   0  0
    8.6416   -8.6667    0.0000 O   0  0
    7.2042  -10.3291    0.0000 C   0  0
    9.3542   -9.9208    0.0000 O   0  0
    9.3417  -11.5875    0.0000 C   0  0
    7.1542  -13.6458    0.0000 O   0  0
    5.0000  -11.5208    0.0000 C   0  0
    1.4708  -12.7791    0.0000 C   0  0
    0.7500  -12.3624    0.0000 C   0  0
    5.7125  -13.6167    0.0000 C   0  0  1  0  0  0
    6.4292  -14.0292    0.0000 C   0  0
    4.2708  -13.6125    0.0000 O   0  0
    4.9875  -16.5125    0.0000 C   0  0
    7.8500  -15.6875    0.0000 C   0  0
 29 30  1  0
  5  9  1  0
  6  7  1  0
 32 31  1  6
 33 32  1  0
  7  1  1  0
 15 16  1  0
 16 17  1  0
 33 35  1  0
 35 34  1  6
 17 34  1  0
 11 36  1  6
  1  8  1  0
 18 37  1  6
  9  8  1  1
 19 38  1  1
 18 19  1  0
 20 19  1  0
 20 39  2  0
 10 12  1  0
 21 40  1  6
 22 41  1  6
 20 21  1  0
 24 42  1  6
 22 21  1  0
 23 43  2  0
  1  2  1  6
 25 44  1  1
 10 11  1  0
 27 45  1  1
 18 11  1  0
 26 46  1  6
 22 24  1  0
 29 47  2  0
 25 23  1  0
 23 24  1  0
 33 48  1  6
  2  3  1  0
  3  4  1  1
  5  6  1  0
 16 49  1  6
 25 27  1  0
 49 50  1  0
 28 26  1  0
 32 51  1  0
 26 27  1  0
 51 52  1  1
 51  9  1  0
 12 13  2  0
  9 53  1  0
 53 35  1  0
 13 14  1  0
  7 54  1  6
 14 15  2  0
 28 30  2  0
  3 55  1  0
 31 29  1  0
M  END
> <Source_Id>
C11313

> <Synonyms>
Oligomycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oligomycin C

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C

> <MMDid>
8275

> <Molecular_Formula>
C45H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.5282

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
   26.8980  -24.2585    0.0000 C   0  0  2  0  0  0
   28.1054  -24.9468    0.0000 C   0  0
   29.3130  -24.2585    0.0000 C   0  0  1  0  0  0
   29.3130  -22.8606    0.0000 O   0  0
   24.4835  -22.8606    0.0000 C   0  0
   24.4835  -24.2585    0.0000 C   0  0
   25.6908  -24.9468    0.0000 C   0  0  1  0  0  0
   26.8980  -22.8606    0.0000 O   0  0
   25.6908  -22.1512    0.0000 C   0  0  1  0  0  0
   20.9705  -13.7923    0.0000 C   0  0
   22.1708  -13.0898    0.0000 C   0  0  1  0  0  0
   20.9705  -15.1900    0.0000 C   0  0
   19.7738  -15.8886    0.0000 C   0  0
   19.7740  -17.2783    0.0000 C   0  0
   20.9746  -17.9660    0.0000 C   0  0
   20.9715  -19.3571    0.0000 C   0  0  2  0  0  0
   22.1729  -20.0655    0.0000 C   0  0
   23.3781  -13.7923    0.0000 C   0  0  2  0  0  0
   24.5859  -13.0981    0.0000 C   0  0  2  0  0  0
   25.7955  -13.8025    0.0000 C   0  0
   27.0071  -13.1068    0.0000 C   0  0  1  0  0  0
   28.2200  -13.8136    0.0000 C   0  0  2  0  0  0
   30.6426  -13.8271    0.0000 C   0  0
   29.4351  -13.1175    0.0000 C   0  0  1  0  0  0
   30.6348  -15.2319    0.0000 C   0  0  1  0  0  0
   31.8917  -17.3523    0.0000 C   0  0  1  0  0  0
   31.9129  -15.9453    0.0000 C   0  0  2  0  0  0
   30.5963  -18.0354    0.0000 C   0  0
   29.3485  -20.1144    0.0000 C   0  0
   30.5751  -19.4345    0.0000 C   0  0
   28.1464  -19.3853    0.0000 O   0  0
   26.9196  -20.0670    0.0000 C   0  0  1  0  0  0
   25.7178  -19.3293    0.0000 C   0  0  2  0  0  0
   23.2805  -19.2673    0.0000 C   0  0
   24.4850  -20.0105    0.0000 C   0  0  1  0  0  0
   22.1576  -11.6920    0.0000 C   0  0
   23.3657  -15.1900    0.0000 O   0  0
   25.2062  -12.1908    0.0000 C   0  0
   25.8522  -15.1970    0.0000 O   0  0
   26.9972  -11.7059    0.0000 C   0  0
   28.2125  -15.2112    0.0000 O   0  0
   29.4278  -11.7130    0.0000 C   0  0
   31.8440  -13.1180    0.0000 O   0  0
   29.5605  -16.1997    0.0000 C   0  0
   33.0453  -15.2322    0.0000 O   0  0
   33.0242  -18.0420    0.0000 C   0  0
   29.3364  -21.5119    0.0000 O   0  0
   25.7048  -17.6506    0.0000 C   0  0
   19.7552  -20.0508    0.0000 C   0  0
   18.5401  -19.3483    0.0000 C   0  0
   26.9760  -21.4629    0.0000 C   0  0
   24.4755  -21.4558    0.0000 O   0  0
   25.6838  -26.3447    0.0000 C   0  0
   30.5094  -24.9539    0.0000 C   0  0
   23.5833  -12.0995    0.0000 O   0  0
 29 30  1  0
  5  9  1  0
  6  7  1  0
 32 31  1  6
 33 32  1  0
  7  1  1  0
 15 16  1  0
 16 17  1  0
 33 35  1  0
 35 34  1  6
 17 34  1  0
 11 36  1  6
  1  8  1  0
 18 37  1  6
  9  8  1  1
 19 38  1  1
 18 19  1  0
 20 19  1  0
 20 39  2  0
 10 12  1  0
 21 40  1  6
 22 41  1  6
 20 21  1  0
 24 42  1  6
 22 21  1  0
 23 43  2  0
  1  2  1  6
 25 44  1  1
 10 11  1  0
 27 45  1  1
 18 11  1  0
 26 46  1  6
 22 24  1  0
 29 47  2  0
 25 23  1  0
 23 24  1  0
 33 48  1  6
  2  3  1  0
  3  4  1  1
  5  6  1  0
 16 49  1  6
 25 27  1  0
 49 50  1  0
 28 26  1  0
 32 51  1  0
 26 27  1  0
 51  9  1  0
 12 13  2  0
  9 52  1  0
 52 35  1  0
 13 14  1  0
  7 53  1  6
 14 15  2  0
 28 30  2  0
  3 54  1  0
 31 29  1  0
 19 55  1  6
M  END
> <Source_Id>
C11314

> <Synonyms>
Oligomycin D
 Rutamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oligomycin D

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)C[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C

> <MMDid>
8276

> <Molecular_Formula>
C44H72O11

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.507465

$$$$

  SciTegic01210910582D

 32 32  0  0  1  0            999 V2000
    8.3142   -2.1819    0.0000 C   0  0  1  0  0  0
    9.0285   -1.7727    0.0000 C   0  0
    7.6034   -1.7727    0.0000 N   0  0
    8.3280   -3.1514    0.0000 C   0  0
    9.0285   -0.9536    0.0000 O   0  0
    6.8934   -2.1819    0.0000 C   0  0
    7.5406   -3.6061    0.0000 S   0  0
    6.1826   -1.7727    0.0000 C   0  0
    6.8934   -3.0044    0.0000 O   0  0
    7.5406   -4.4288    0.0000 C   0  0
    5.4719   -2.1819    0.0000 C   0  0
    4.7617   -1.7727    0.0000 C   0  0  1  0  0  0
    4.0510   -2.1819    0.0000 C   0  0
    4.7617   -0.9536    0.0000 N   0  0
    3.3402   -1.7727    0.0000 O   0  0
    4.0544   -3.0044    0.0000 O   0  0
    9.7384   -2.1824    0.0000 N   0  0
   10.4526   -1.7730    0.0000 C   0  0
   11.1666   -2.1827    0.0000 C   0  0
   11.8766   -1.7733    0.0000 O   0  0
   11.1664   -3.0059    0.0000 O   0  0
    6.8271   -4.8422    0.0000 C   0  0
    6.8271   -5.6648    0.0000 C   0  0
    6.1186   -6.0711    0.0000 C   0  0
    6.1186   -6.8937    0.0000 C   0  0
    6.8280   -7.3071    0.0000 C   0  0
    7.5416   -6.8937    0.0000 C   0  0
    7.5416   -6.0711    0.0000 C   0  0
    6.1176   -4.4288    0.0000 O   0  0
    6.8280   -8.1298    0.0000 N   0  0
    6.1186   -8.5390    0.0000 N   0  3
    5.4000   -8.9458    0.0000 N   0  5
  2 17  1  0
  1  2  1  0
 17 18  1  0
  1  3  1  0
 18 19  1  0
  1  4  1  6
 19 20  2  0
  2  5  2  0
 19 21  1  0
  3  6  1  0
 10 22  1  0
  4  7  1  0
 22 23  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 12 13  1  1
 22 29  2  0
 12 14  1  0
 26 30  1  0
 13 15  1  0
 30 31  2  0
 13 16  2  0
 31 32  2  0
M  CHG  2  31   1  32  -1
M  END
> <Source_Id>
C11315

> <Synonyms>
S-(4-Azidophenacyl)glutathione
 S-(p-Azidophenacyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(4-Azidophenacyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
8277

> <Molecular_Formula>
C18H22N6O7S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.12707

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
    6.6990  -11.4771    0.0000 C   0  0
    6.2686  -12.1809    0.0000 C   0  0
    6.6644  -12.9064    0.0000 C   0  0
    7.4870  -12.9260    0.0000 C   0  0
    7.9174  -12.2222    0.0000 C   0  0
    7.5252  -11.4988    0.0000 C   0  0
    4.2671  -13.4042    0.0000 C   0  0
    4.2671  -14.2292    0.0000 C   0  0
    4.9833  -14.6417    0.0000 C   0  0
    5.6954  -14.2292    0.0000 C   0  0
    5.6954  -13.4042    0.0000 C   0  0
    4.9833  -12.9917    0.0000 C   0  0
    3.0059  -11.4401    0.0000 C   0  0
    2.5851  -12.1497    0.0000 C   0  0
    2.9907  -12.8698    0.0000 C   0  0
    3.8135  -12.8782    0.0000 C   0  0
    4.2343  -12.1686    0.0000 C   0  0
    3.8323  -11.4506    0.0000 C   0  0
    4.3083  -10.0958    0.0000 C   0  0
    4.3083  -10.9208    0.0000 C   0  0
    5.0245  -11.3333    0.0000 C   0  0
    5.7365  -10.9208    0.0000 C   0  0
    5.7365  -10.0958    0.0000 C   0  0
    5.0245   -9.6833    0.0000 C   0  0
    4.9833  -12.1667    0.0000 As  0  0  0  0  0  4
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 12  7  1  0
 25  2  1  0
 25 17  1  0
 25 12  1  0
 25 21  1  0
M  END
> <Source_Id>
C11316

> <Synonyms>
Tetraphenylarsonium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetraphenylarsonium

> <Canonical_Smiles>
c1ccc(cc1)[As](c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
8278

> <Molecular_Formula>
C24H20As

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.0780964

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   -3.0291  -12.3250    0.0000 C   0  0
   -2.3125  -11.9125    0.0000 C   0  0
   -1.5958  -12.3208    0.0000 C   0  0
   -0.8791  -11.9083    0.0000 C   0  0
   -0.1625  -12.3166    0.0000 C   0  0
    0.5542  -11.9041    0.0000 C   0  0
    1.2709  -12.3125    0.0000 C   0  0
    1.9875  -11.9000    0.0000 C   0  0
    2.7000  -12.3083    0.0000 C   0  0
    3.4167  -11.8958    0.0000 C   0  0
    4.1334  -12.3041    0.0000 C   0  0
    4.8500  -11.8916    0.0000 C   0  0
    5.5667  -12.3000    0.0000 C   0  0
    6.2834  -11.8875    0.0000 C   0  0
    7.0000  -12.2958    0.0000 C   0  0
    1.2727  -13.1417    0.0000 O   0  0
    7.7125  -11.8833    0.0000 C   0  0
    8.4292  -12.2958    0.0000 C   0  0
    9.1459  -11.8833    0.0000 C   0  0
   10.1650  -12.2950    0.0000 O   0  0
   10.8831  -11.8816    0.0000 C   0  0
   11.6023  -12.2933    0.0000 C   0  0
   12.6662  -11.8799    0.0000 O   0  0
    9.1449  -11.0542    0.0000 O   0  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  7 16  1  0
 15 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
 19 20  1  0
  1  2  1  0
 20 21  1  0
 12 13  1  0
 21 22  1  0
  6  7  1  0
 22 23  1  0
 13 14  1  0
 19 24  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  3  20  21  22
M  SBL   1  2  15  21
M  SDI   1  4    9.5300  -12.5000    9.5300  -11.6700
M  SDI   1  4   11.9900  -11.6600   11.9900  -12.4900
M  END
> <Source_Id>
C11317

> <Synonyms>
Solutol HS 15

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Solutol HS 15

> <Canonical_Smiles>
CCCCCCC(O)CCCCCCCCCCC(=O)OCCO

> <MMDid>
8279

> <Molecular_Formula>
C20H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.29266

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
    5.5973   -8.5299    0.0000 C   0  0
    4.8759   -8.1164    0.0000 C   0  0
    4.8743   -7.2909    0.0000 C   0  0
    5.5918   -6.8722    0.0000 C   0  0
    6.3140   -7.2908    0.0000 C   0  0
    6.3136   -8.1207    0.0000 C   0  0
    4.1604   -8.5343    0.0000 O   0  0
    7.0326   -6.8781    0.0000 C   0  0
    7.0321   -6.0513    0.0000 C   0  0  2  0  0  0
    6.3141   -5.6364    0.0000 N   0  0
    7.7458   -5.6375    0.0000 C   0  0
    8.4625   -6.0500    0.0000 N   0  0
    9.1791   -5.6333    0.0000 C   0  0  1  0  0  0
    9.8958   -6.0458    0.0000 C   0  0
   10.6083   -5.6291    0.0000 N   0  0
   11.3250   -6.0417    0.0000 C   0  0
   12.0416   -5.6250    0.0000 C   0  0
   12.7583   -6.0375    0.0000 N   0  0
   13.4750   -5.6208    0.0000 C   0  0  2  0  0  0
   14.1916   -6.0333    0.0000 C   0  0
   14.9083   -5.6166    0.0000 N   0  0
   15.6250   -6.0292    0.0000 C   0  0
   16.3375   -5.6125    0.0000 C   0  0
   17.0541   -6.0250    0.0000 O   0  0
    7.7440   -4.8084    0.0000 O   0  0
    9.1773   -4.8042    0.0000 C   0  0
    9.8976   -6.8750    0.0000 O   0  0
   12.0398   -4.7959    0.0000 O   0  0
   12.7601   -6.8667    0.0000 C   0  0
   13.4732   -4.7917    0.0000 C   0  0
   14.1909   -4.3776    0.0000 C   0  0
   14.9081   -4.7896    0.0000 C   0  0
   15.6254   -4.3762    0.0000 C   0  0
   15.6240   -3.5461    0.0000 C   0  0
   14.8994   -3.1312    0.0000 C   0  0
   14.1851   -3.5511    0.0000 C   0  0
   14.1934   -6.8625    0.0000 O   0  0
  9 10  1  0
  6  1  1  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  5  8  1  0
  9  8  1  6
  4  5  1  0
  2  3  1  0
  5  6  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
 12 13  1  0
 11 25  2  0
 13 26  1  6
 13 14  1  0
 14 27  2  0
 17 28  2  0
 14 15  1  0
 18 29  1  0
 19 30  1  1
 15 16  1  0
 30 31  1  0
 31 32  2  0
 16 17  1  0
 32 33  1  0
 33 34  2  0
 17 18  1  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 18 19  1  0
 20 37  2  0
 11  9  1  0
M  END
> <Source_Id>
C11318

> <Synonyms>
(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin
 DAMGO
 Tyr-D-Ala-Gly-MePhe-Gly-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCO

> <MMDid>
8280

> <Molecular_Formula>
C26H35N5O6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.258735

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    5.1292  -11.4431    0.0000 C   0  0
    5.8357  -11.8794    0.0000 C   0  0
    4.3815  -11.8960    0.0000 C   0  0
    5.1292  -10.6445    0.0000 C   0  0
    5.8357  -12.7378    0.0000 C   0  0
    6.5922  -11.4431    0.0000 O   0  0
    4.3815  -12.7061    0.0000 C   0  0
    5.8225  -10.2074    0.0000 O   0  0
    4.4227  -10.2460    0.0000 O   0  0
    5.1010  -13.1275    0.0000 C   0  0
    6.5098  -13.1501    0.0000 N   0  3
    3.6750  -13.0669    0.0000 N   0  3
    7.1977  -12.7378    0.0000 O   0  0
    6.5098  -13.9919    0.0000 O   0  5
    3.6689  -13.8751    0.0000 O   0  0
    2.9315  -12.6491    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
  7 10  2  0
M  CHG  4  11   1  12   1  14  -1  16  -1
M  END
> <Source_Id>
C11319

> <Synonyms>
3,5-Dinitrosalicylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dinitrosalicylic acid

> <Canonical_Smiles>
OC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
8281

> <Molecular_Formula>
C7H4N2O7

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.001853

$$$$

  SciTegic01210910582D

 10  8  0  0  1  0            999 V2000
    1.6499   -8.7411    0.0000 C   0  0  1  0  0  0
    0.9326   -8.3307    0.0000 C   0  0
    2.3671   -8.3307    0.0000 C   0  0
    0.2120   -8.7411    0.0000 O   0  0
    0.9326   -7.4997    0.0000 O   0  0
    3.0878   -8.7411    0.0000 C   0  0
    3.8051   -8.3307    0.0000 C   0  0
    4.5258   -8.7411    0.0000 N   0  0
    1.6499   -9.5661    0.0000 N   0  0
    6.3084   -8.6750    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  1
M  END
> <Source_Id>
C11320

> <Synonyms>
D-Ornithine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Ornithine hydrochloride

> <Canonical_Smiles>
Cl.NCCC[C@@H](N)C(=O)O

> <MMDid>
8282

> <Molecular_Formula>
C5H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.06655571

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   -1.3958  -13.1083    0.0000 C   0  0
   -1.3958  -13.9208    0.0000 C   0  0  2  0  0  0
   -0.6963  -14.3209    0.0000 C   0  0
   -0.6963  -12.6959    0.0000 C   0  0
    0.0032  -13.1083    0.0000 C   0  0  1  0  0  0
   -0.0003  -13.9208    0.0000 C   0  0  2  0  0  0
    0.7002  -14.3258    0.0000 C   0  0
    1.4045  -13.9269    0.0000 C   0  0  2  0  0  0
    0.7072  -12.7008    0.0000 C   0  0  2  0  0  0
    1.4041  -13.1169    0.0000 C   0  0  2  0  0  0
    1.4210  -11.4957    0.0000 C   0  0  1  0  0  0
    0.7125  -11.8910    0.0000 C   0  0
    2.1179  -11.9077    0.0000 C   0  0  1  0  0  0
    2.1040  -12.7210    0.0000 C   0  0  1  0  0  0
    3.5130  -12.7451    0.0000 C   0  0
    3.5269  -11.9318    0.0000 C   0  0
    2.8271  -11.5105    0.0000 C   0  0  2  0  0  0
    2.8291  -10.7000    0.0000 C   0  0  1  0  0  0
    3.5333  -10.2917    0.0000 C   0  0
    4.2333  -10.6958    0.0000 C   0  0
    4.9333  -10.2875    0.0000 C   0  0
    5.6375  -10.6917    0.0000 N   0  0
    6.3375  -10.2834    0.0000 C   0  0
    7.0375  -10.6875    0.0000 C   0  0
    7.7416  -10.2792    0.0000 C   0  0
    8.4458  -10.6833    0.0000 N   0  3
    9.1458  -10.2750    0.0000 C   0  0
    9.8458  -10.6792    0.0000 C   0  0
    2.1233  -10.2913    0.0000 C   0  0
    2.1125  -11.0959    0.0000 C   0  0
    1.4209  -10.6833    0.0000 O   0  0
   -0.0042  -12.3000    0.0000 C   0  0
    2.1051  -14.3334    0.0000 O   0  0
   -2.1014  -14.3261    0.0000 O   0  0
    4.9315   -9.4750    0.0000 O   0  0
    7.7666  -11.1875    0.0000 C   0  0
    9.0916  -11.1875    0.0000 C   0  0
   10.5500  -10.2709    0.0000 C   0  0
   11.2500  -10.6792    0.0000 S   0  0
   11.9542  -11.0750    0.0000 O   0  5
   11.7916   -9.9834    0.0000 O   0  0
   10.6291  -11.3084    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  1
 24 25  1  0
 10 14  1  6
 25 26  1  0
 13 11  1  0
 26 27  1  0
 11 12  1  0
 27 28  1  0
 13 14  1  0
 18 29  1  6
  1  2  1  0
  1  4  1  0
 13 30  1  1
  2  3  1  0
 11 31  1  6
  5  9  1  0
  6  7  1  6
  5 32  1  1
 15 16  1  0
 17 16  1  1
  8 33  1  6
 17 13  1  0
 14 15  1  1
  7  8  1  0
  2 34  1  6
 17 18  1  0
 21 35  2  0
  8 10  1  0
 26 36  1  0
 18 19  1  0
 26 37  1  0
  9 10  1  0
 28 38  1  0
 19 20  1  0
 38 39  1  0
  3  6  1  0
 39 40  1  0
 20 21  1  0
 39 41  2  0
  5  4  1  0
 39 42  2  0
M  CHG  2  26   1  40  -1
M  END
> <Source_Id>
C11321

> <Synonyms>
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate
 CHAPS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
8283

> <Molecular_Formula>
C32H58N2O7S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.396474

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    9.7125   -5.9958    0.0000 C   0  0
    9.7125   -6.8208    0.0000 C   0  0
   10.4287   -7.2333    0.0000 C   0  0
   10.4287   -5.5833    0.0000 C   0  0
   11.1407   -5.9958    0.0000 C   0  0
   11.1373   -6.8228    0.0000 C   0  0
   11.9228   -7.0817    0.0000 N   0  0
   12.4115   -6.4146    0.0000 C   0  0
   11.9283   -5.7435    0.0000 N   0  0
   13.2365   -6.4180    0.0000 C   0  0
   14.0583   -6.4167    0.0000 F   0  0
   13.2292   -5.5917    0.0000 F   0  0
   13.2292   -7.2417    0.0000 F   0  0
   10.4297   -4.7583    0.0000 Cl  0  0
    8.9982   -5.5830    0.0000 Cl  0  0
    8.9982   -7.2337    0.0000 Cl  0  0
   10.4297   -8.0583    0.0000 Cl  0  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  1  2  1  0
 10 12  1  0
  2  3  2  0
 10 13  1  0
  3  6  1  0
  4 14  1  0
  5  4  1  0
  1 15  1  0
  5  6  2  0
  2 16  1  0
  6  7  1  0
  3 17  1  0
M  END
> <Source_Id>
C11322

> <Synonyms>
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole

> <Canonical_Smiles>
FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1

> <MMDid>
8284

> <Molecular_Formula>
C8HCl4F3N2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.88459344

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    2.5958   -6.5083    0.0000 C   0  0
    2.5958   -7.3333    0.0000 C   0  0
    3.3120   -7.7458    0.0000 C   0  0
    3.3120   -6.0958    0.0000 C   0  0
    4.0240   -6.5083    0.0000 C   0  0
    4.0205   -7.3333    0.0000 C   0  0
    4.7332   -7.7489    0.0000 C   0  0
    5.4494   -7.3394    0.0000 C   0  0
    5.4530   -6.5144    0.0000 C   0  0
    4.7403   -6.0989    0.0000 C   0  0
    3.3042   -8.5708    0.0000 O   0  0
    4.7250   -8.5708    0.0000 O   0  0
    6.1625   -6.0958    0.0000 S   0  0
    1.8792   -6.0958    0.0000 S   0  0
    5.7458   -5.3792    0.0000 O   0  0
    6.5708   -6.8083    0.0000 O   0  0
    6.8750   -5.6792    0.0000 O   0  0
    1.4625   -6.8083    0.0000 O   0  0
    2.2875   -5.3792    0.0000 O   0  0
    1.1625   -5.6833    0.0000 O   0  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  1  2  2  0
  7 12  1  0
  2  3  1  0
  9 13  1  0
  3  6  2  0
  1 14  1  0
  5  4  2  0
 13 15  2  0
  4  1  1  0
 13 16  2  0
  5  6  1  0
 13 17  1  0
  6  7  1  0
 14 18  2  0
  7  8  2  0
 14 19  2  0
  8  9  1  0
 14 20  1  0
M  END
> <Source_Id>
C11323

> <Synonyms>
4,5-Dihydroxynaphthalene-2,7-disulfonic acid
 Chromotropic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Dihydroxynaphthalene-2,7-disulfonic acid

> <Canonical_Smiles>
Oc1cc(cc2cc(cc(O)c12)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
8285

> <Molecular_Formula>
C10H8O8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.966062

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    8.5625   -5.1709    0.0000 C   0  0
    8.5625   -6.0000    0.0000 C   0  0
    9.2828   -6.4125    0.0000 C   0  0
    9.2828   -4.7542    0.0000 C   0  0
    9.9990   -5.1709    0.0000 C   0  0
    9.9955   -6.0000    0.0000 C   0  0
   10.7124   -6.4155    0.0000 C   0  0
   11.4286   -6.0061    0.0000 C   0  0
   11.4322   -5.1770    0.0000 C   0  0
   10.7195   -4.7572    0.0000 O   0  0
   12.1458   -4.7542    0.0000 C   0  0
   12.8673   -5.1636    0.0000 C   0  0
   13.5810   -4.7407    0.0000 C   0  0
   13.5733   -3.9128    0.0000 C   0  0
   12.8518   -3.5076    0.0000 C   0  0
   12.1381   -3.9262    0.0000 C   0  0
   10.7042   -7.2417    0.0000 O   0  0
    9.2750   -7.2417    0.0000 O   0  0
    7.8440   -4.7538    0.0000 O   0  0
    7.8440   -6.4129    0.0000 C   0  0
    7.1252   -6.0008    0.0000 C   0  0
    6.4068   -6.4137    0.0000 C   0  0
    5.6921   -6.0015    0.0000 C   0  0
    6.4072   -7.2428    0.0000 C   0  0
  4  1  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  2 20  1  0
  1  2  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
  5  4  1  0
 22 24  1  0
M  END
> <Source_Id>
C11324

> <Synonyms>
6-(3,3-Dimethylallyl)chrysin
 6-(3,3-DMA)chrysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(3,3-Dimethylallyl)chrysin

> <Canonical_Smiles>
CC(=CCc1c(O)cc2OC(=CC(=O)c2c1O)c3ccccc3)C

> <MMDid>
8286

> <Molecular_Formula>
C20H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.12051

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    7.4958   -9.9542    0.0000 C   0  0
    7.4958  -10.7834    0.0000 C   0  0
    8.2120  -11.2000    0.0000 C   0  0
    8.2120   -9.5417    0.0000 C   0  0
    8.9282   -9.9542    0.0000 C   0  0
    8.9247  -10.7834    0.0000 C   0  0
    9.6415  -11.2030    0.0000 C   0  0
   10.3619  -10.7895    0.0000 C   0  0
   10.3655   -9.9603    0.0000 C   0  0
    9.6486   -9.5447    0.0000 O   0  0
   11.0792   -9.5417    0.0000 C   0  0
   11.8006   -9.9469    0.0000 C   0  0
   12.5143   -9.5282    0.0000 C   0  0
   12.5066   -8.7003    0.0000 C   0  0
   11.7851   -8.2910    0.0000 C   0  0
   11.0715   -8.7137    0.0000 C   0  0
    9.6333  -12.0292    0.0000 O   0  0
    8.2042  -12.0292    0.0000 O   0  0
    6.7774   -9.5413    0.0000 O   0  0
    8.2131   -8.7125    0.0000 C   0  0
    8.9322   -8.2968    0.0000 C   0  0
    8.9333   -7.4676    0.0000 C   0  0
    9.6524   -7.0560    0.0000 C   0  0
    8.2152   -7.0542    0.0000 C   0  0
  4  1  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  4 20  1  0
  1  2  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
  5  4  1  0
 22 24  1  0
M  END
> <Source_Id>
C11325

> <Synonyms>
8-(3,3-Dimethylallyl)chrysin
 8-(3,3-DMA)chrysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-(3,3-Dimethylallyl)chrysin

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccccc3)C

> <MMDid>
8287

> <Molecular_Formula>
C20H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.12051

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   15.5416  -15.4124    0.0000 C   0  0
   15.5416  -16.2374    0.0000 C   0  0
   16.2578  -16.6499    0.0000 C   0  0
   16.2578  -14.9999    0.0000 C   0  0
   16.9698  -15.4124    0.0000 C   0  0
   16.9663  -16.2374    0.0000 C   0  0
   17.6790  -16.6530    0.0000 C   0  0
   18.3952  -16.2435    0.0000 C   0  0
   18.3988  -15.4185    0.0000 C   0  0
   17.6861  -15.0030    0.0000 C   0  0
   16.2500  -14.1749    0.0000 N   0  0
   15.5333  -13.7624    0.0000 C   0  0
   15.5322  -12.9355    0.0000 C   0  0
   14.8155  -12.5230    0.0000 C   0  0
   14.1000  -12.9374    0.0000 C   0  0
   14.1011  -13.7643    0.0000 C   0  0
   14.8177  -14.1768    0.0000 C   0  0
   17.6791  -14.1749    0.0000 S   0  0
   16.8500  -14.1458    0.0000 O   0  0
   18.5041  -14.1833    0.0000 O   0  0
   17.6750  -13.3499    0.0000 O   0  0
  4 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6  7  1  0
 10 18  1  0
  7  8  2  0
 18 19  2  0
  8  9  1  0
 18 20  2  0
  9 10  2  0
 18 21  1  0
 10  5  1  0
M  END
> <Source_Id>
C11326
DB04474

> <Synonyms>
8-Anilino-1-naphthalene sulfonic acid
 1-Anilino-8-naphthalenesulfonate
 ANS
1-Anilino-8-Naphthalene Sulfonate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
8-Anilino-1-naphthalene sulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12

> <MMDid>
8288

> <Molecular_Formula>
C16H13NO3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.061615

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    3.5667  -12.5500    0.0000 C   0  0
    3.5667  -13.3791    0.0000 C   0  0
    4.2870  -13.7916    0.0000 C   0  0
    5.0032  -13.3791    0.0000 C   0  0
    5.0032  -12.5500    0.0000 N   0  0
    4.2870  -12.1333    0.0000 C   0  0
    4.2791  -11.3041    0.0000 O   0  0
    4.9958  -10.8875    0.0000 C   0  0
    5.7125  -11.3000    0.0000 S   0  0
    6.5416  -11.3000    0.0000 O   0  0
    5.7125  -10.4708    0.0000 O   0  0
    5.7125  -12.1292    0.0000 O   0  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
M  END
> <Source_Id>
C11327

> <Synonyms>
2-Pyridyl hydroxymethane sulfonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Pyridyl hydroxymethane sulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)COc1ccccn1

> <MMDid>
8289

> <Molecular_Formula>
C6H7NO4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.00958

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
    9.1431   -4.3259    0.0000 C   0  0
    8.4306   -3.9134    0.0000 C   0  0
    7.7139   -4.3259    0.0000 N   0  0
    8.4306   -3.0842    0.0000 C   0  0
    9.1450   -2.6675    0.0000 C   0  0
    9.1450   -1.8384    0.0000 C   0  0
    9.8637   -1.4259    0.0000 C   0  0
    9.8579   -3.9140    0.0000 O   0  0
    6.9931   -3.9175    0.0000 C   0  0
    6.9890   -3.0884    0.0000 O   0  0
    6.2723   -4.3300    0.0000 C   0  0
    5.5542   -3.9166    0.0000 N   0  0
    6.2712   -5.1592    0.0000 C   0  0
    6.9893   -5.5768    0.0000 C   0  0
    6.9883   -6.4060    0.0000 C   0  0
    7.7085   -5.1610    0.0000 C   0  0
    4.8334   -4.3250    0.0000 C   0  0
    4.8293   -5.1541    0.0000 O   0  0
    4.1126   -3.9125    0.0000 C   0  0  1  0  0  0
    3.3945   -4.3259    0.0000 N   0  0
    4.1115   -3.0833    0.0000 C   0  0
    4.8296   -2.6657    0.0000 C   0  0
    4.8286   -1.8365    0.0000 C   0  0
    5.5488   -3.0815    0.0000 C   0  0
    9.1422   -5.1509    0.0000 O   0  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 10  2  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
 19 20  1  0
 17 19  1  0
 12 17  1  0
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  1  0
 17 18  2  0
 11 12  1  0
  9 11  1  0
  3  9  1  0
  1 25  1  0
M  END
> <Source_Id>
C11328

> <Synonyms>
Leucyl-leucyl-norleucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucyl-leucyl-norleucine

> <Canonical_Smiles>
CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O

> <MMDid>
8290

> <Molecular_Formula>
C18H35N3O4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.262757

$$$$

  SciTegic01210910582D

 20 19  0  0  1  0            999 V2000
   19.2647  -13.5075    0.0000 O   0  0
   18.5439  -13.9159    0.0000 C   0  0
   18.5398  -14.7450    0.0000 O   0  0
   17.8231  -13.5034    0.0000 C   0  0  2  0  0  0
   17.8220  -12.6742    0.0000 C   0  0
   17.1097  -13.9177    0.0000 N   0  0
   16.3889  -13.5093    0.0000 C   0  0
   16.3848  -12.6802    0.0000 O   0  0
   15.6681  -13.9218    0.0000 C   0  0  1  0  0  0
   14.9500  -13.5084    0.0000 N   0  0
   15.6670  -14.7510    0.0000 C   0  0
   14.2292  -13.9168    0.0000 C   0  0
   14.2251  -14.7459    0.0000 O   0  0
   13.5084  -13.5043    0.0000 C   0  0  1  0  0  0
   12.7903  -13.9177    0.0000 N   0  0
   13.5073  -12.6751    0.0000 C   0  0
   12.0763  -13.5043    0.0000 C   0  0
   11.3613  -13.9159    0.0000 C   0  0
   12.0773  -12.6793    0.0000 O   0  0
   19.9758  -13.9257    0.0000 C   0  0
  9 11  1  6
  7  8  2  0
  4  6  1  0
  2  4  1  0
  1  2  1  0
  4  5  1  1
  2  3  2  0
 14 15  1  0
 12 14  1  0
 10 12  1  0
 14 16  1  1
 12 13  2  0
 15 17  1  0
  9 10  1  0
 17 18  1  0
  7  9  1  0
 17 19  2  0
  6  7  1  0
  1 20  1  0
M  END
> <Source_Id>
C11329

> <Synonyms>
N-Acetyl-ala-ala-ala-methylester
 NAc-AAA-ME

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-ala-ala-ala-methylester

> <Canonical_Smiles>
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C

> <MMDid>
8291

> <Molecular_Formula>
C12H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.148122

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   10.8016   -8.0079    0.0000 N   0  0
   11.5159   -7.5950    0.0000 C   0  0
   12.2306   -8.0071    0.0000 C   0  0
   12.9448   -7.5942    0.0000 O   0  0
   12.2310   -8.8321    0.0000 O   0  0
   11.5154   -6.7700    0.0000 C   0  0
   12.2296   -6.3571    0.0000 C   0  0
   13.6555   -6.3551    0.0000 C   0  0
   13.6551   -5.5301    0.0000 C   0  0
   12.9404   -5.1180    0.0000 C   0  0
   12.2261   -5.5309    0.0000 C   0  0
   14.3693   -5.1172    0.0000 O   0  0
   10.0805   -7.6009    0.0000 C   0  0
   10.0764   -6.7718    0.0000 O   0  0
    9.3597   -8.0134    0.0000 C   0  0
    8.6416   -7.6000    0.0000 N   0  0
    9.3586   -8.8426    0.0000 C   0  0
   10.0767   -9.2602    0.0000 C   0  0
   10.0757  -10.0894    0.0000 C   0  0
   10.7959   -8.8444    0.0000 C   0  0
    7.9208   -8.0084    0.0000 C   0  0
    7.9167   -8.8375    0.0000 O   0  0
    7.2000   -7.5959    0.0000 C   0  0
    6.4819   -8.0093    0.0000 N   0  0
    7.1989   -6.7667    0.0000 C   0  0
    7.9170   -6.3491    0.0000 C   0  0
    7.9160   -5.5199    0.0000 C   0  0
    8.6362   -6.7649    0.0000 C   0  0
    5.7680   -7.5959    0.0000 C   0  0
    5.0530   -8.0075    0.0000 C   0  0
    5.7690   -6.7709    0.0000 O   0  0
   12.9443   -6.7692    0.0000 C   0  0
  7 32  2  0
 32  8  1  0
 15 16  1  0
 13 15  1  0
  1 13  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 14  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  2  6  1  0
  9 12  1  0
  1  2  1  0
  6  7  1  0
 23 24  1  0
 21 23  1  0
 16 21  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 21 22  2  0
  3  4  1  0
 24 29  1  0
 29 30  1  0
  3  5  2  0
 29 31  2  0
  2  3  1  0
M  END
> <Source_Id>
C11330

> <Synonyms>
N-Acetyl-leu-leu-tyr
 NAc-LLY

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-leu-leu-tyr

> <Canonical_Smiles>
CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O

> <MMDid>
8292

> <Molecular_Formula>
C23H35N3O6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.252587

$$$$

  SciTegic01210910582D

 29 29  0  0  1  0            999 V2000
   10.2974   -3.2996    0.0000 N   0  0
   11.0117   -2.8867    0.0000 C   0  0  2  0  0  0
   11.7264   -3.2988    0.0000 C   0  0
   12.4406   -2.8858    0.0000 O   0  0
   11.7269   -4.1237    0.0000 O   0  0
   11.0112   -2.0617    0.0000 C   0  0
   11.7255   -1.6488    0.0000 C   0  0
   13.1514   -1.6468    0.0000 C   0  0
   13.1509   -0.8218    0.0000 C   0  0
   12.4362   -0.4097    0.0000 C   0  0
   11.7220   -0.8226    0.0000 C   0  0
   13.8651   -0.4089    0.0000 O   0  0
    9.5764   -2.8926    0.0000 C   0  0
    9.5723   -2.0635    0.0000 O   0  0
    8.8556   -3.3051    0.0000 C   0  0  1  0  0  0
    8.1375   -2.8917    0.0000 N   0  0
    8.8545   -4.1343    0.0000 C   0  0
    9.5726   -4.5519    0.0000 C   0  0
    9.5716   -5.3811    0.0000 C   0  0
   10.2918   -4.1361    0.0000 C   0  0
    7.4167   -3.3001    0.0000 C   0  0
    7.4126   -4.1292    0.0000 O   0  0
    6.6959   -2.8876    0.0000 C   0  0  1  0  0  0
    5.9778   -3.3010    0.0000 N   0  0
    6.6948   -2.0584    0.0000 C   0  0
    7.4129   -1.6408    0.0000 C   0  0
    7.4119   -0.8116    0.0000 C   0  0
    8.1321   -2.0566    0.0000 C   0  0
   12.4402   -2.0608    0.0000 C   0  0
  3  5  2  0
  2  3  1  0
  7 29  2  0
 29  8  1  0
 15 16  1  0
 13 15  1  0
  1 13  1  0
 15 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 14  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  2  6  1  1
  9 12  1  0
  1  2  1  0
  6  7  1  0
 23 24  1  0
 21 23  1  0
 16 21  1  0
 23 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 21 22  2  0
  3  4  1  0
M  END
> <Source_Id>
C11331

> <Synonyms>
Leu-leu-tyr
 LLY

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leu-leu-tyr

> <Canonical_Smiles>
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
8293

> <Molecular_Formula>
C21H33N3O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.242022

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   14.1933   -5.9537    0.0000 O   0  0
   13.4764   -5.5467    0.0000 C   0  0
   13.4723   -4.7218    0.0000 O   0  0
   12.7597   -5.9592    0.0000 C   0  0
   12.0458   -5.5458    0.0000 N   0  0
   12.7586   -6.7843    0.0000 C   0  0
   13.4726   -7.1977    0.0000 C   0  0
   13.4716   -8.0227    0.0000 C   0  0
   14.1876   -6.7861    0.0000 C   0  0
   11.3292   -5.9542    0.0000 C   0  0
   11.3251   -6.7792    0.0000 O   0  0
   10.6125   -5.5417    0.0000 C   0  0
    9.8986   -5.9551    0.0000 N   0  0
   10.6114   -4.7167    0.0000 C   0  0
   11.3254   -4.3033    0.0000 C   0  0
   11.3244   -3.4782    0.0000 C   0  0
   12.0404   -4.7149    0.0000 C   0  0
  2  3  2  0
  4  5  1  0
  2  4  1  0
  1  2  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 12 13  1  0
 10 12  1  0
  5 10  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 10 11  2  0
M  END
> <Source_Id>
C11332

> <Synonyms>
Leucyl-leucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucyl-leucine

> <Canonical_Smiles>
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O

> <MMDid>
8294

> <Molecular_Formula>
C12H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.178693

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   11.3766   -5.7871    0.0000 O   0  0
   10.6555   -5.3801    0.0000 C   0  0
   10.6514   -4.5510    0.0000 O   0  0
    9.9347   -5.7926    0.0000 C   0  0
    9.2166   -5.3792    0.0000 N   0  0
    9.9336   -6.6218    0.0000 C   0  0
   10.6517   -7.0394    0.0000 C   0  0
   10.6507   -7.8686    0.0000 C   0  0
   11.3709   -6.6236    0.0000 C   0  0
    8.4958   -5.7876    0.0000 C   0  0
    8.4917   -6.6167    0.0000 O   0  0
    7.7750   -5.3751    0.0000 C   0  0
    7.0569   -5.7885    0.0000 N   0  0
    7.7739   -4.5459    0.0000 C   0  0
    8.4920   -4.1283    0.0000 C   0  0
    8.4910   -3.2991    0.0000 C   0  0
    9.2112   -4.5441    0.0000 C   0  0
    6.3430   -5.3751    0.0000 C   0  0
    5.6280   -5.7867    0.0000 C   0  0
    6.3440   -4.5501    0.0000 O   0  0
  2  4  1  0
  1  2  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 12 13  1  0
 10 12  1  0
  5 10  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 10 11  2  0
  2  3  2  0
 13 18  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
M  END
> <Source_Id>
C11333

> <Synonyms>
N-Acetyl-leucyl-leucine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-leucyl-leucine

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C)C(=O)O

> <MMDid>
8295

> <Molecular_Formula>
C14H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.189258

$$$$

  SciTegic01210910582D

  6  4  0  0  0  0            999 V2000
    3.8125  -12.0333    0.0000 N   0  3
    3.8083  -11.2083    0.0000 C   0  0
    2.9875  -12.0292    0.0000 C   0  0
    3.8083  -12.8583    0.0000 C   0  0
    4.6375  -12.0333    0.0000 C   0  0
    5.7684  -12.0987    0.0000 Cl  0  5
  1  3  1  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
M  CHG  2   1   1   6  -1
M  END
> <Source_Id>
C11335

> <Synonyms>
N,N,N-Trimethylmethanaminium chloride
 Tetramethylammonium chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N,N-Trimethylmethanaminium chloride

> <Canonical_Smiles>
[Cl-].C[N+](C)(C)C

> <MMDid>
8296

> <Molecular_Formula>
C4H12ClN

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.06582671

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    8.2043   -7.4570    0.0000 C   0  0
    8.2112   -6.6329    0.0000 C   0  0
    8.9216   -7.8674    0.0000 C   0  0
    7.4905   -7.8777    0.0000 C   0  0
    8.9284   -6.2260    0.0000 N   0  0
    7.4974   -6.2122    0.0000 O   0  0
    8.9319   -8.6984    0.0000 C   0  0
    9.6353   -7.4501    0.0000 O   0  0
    7.4905   -8.7087    0.0000 C   0  0
    8.9353   -5.3984    0.0000 C   0  0
    8.2147   -9.1191    0.0000 C   0  0
    9.6560   -4.9846    0.0000 C   0  0
   10.3698   -5.4053    0.0000 O   0  0
    9.6629   -4.1570    0.0000 C   0  0
   10.3520   -7.8587    0.0000 C   0  0
   11.0642   -7.4423    0.0000 C   0  0
   11.7809   -7.8509    0.0000 O   0  0
   11.0597   -6.6173    0.0000 O   0  0
   11.0879   -4.9993    0.0000 C   0  0
   10.3808   -3.7505    0.0000 Hg  0  0
   10.3877   -2.9255    0.0000 O   0  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 11  2  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  1  3  1  0
 16 17  1  0
  1  4  2  0
 16 18  2  0
  2  5  1  0
 13 19  1  0
  2  6  2  0
 14 20  1  0
  3  7  2  0
 20 21  1  0
M  END
> <Source_Id>
C11336

> <Synonyms>
Mersalyl acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mersalyl acid

> <Canonical_Smiles>
COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O

> <MMDid>
8297

> <Molecular_Formula>
C13H17HgNO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.071404

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   37.4176  -17.1724    0.0000 Cl  0  0
   33.0175  -17.8378    0.0000 N   0  0
   33.0175  -16.4388    0.0000 C   0  0
   31.6869  -16.0065    0.0000 N   0  0
   30.8646  -17.1383    0.0000 C   0  0
   31.6869  -18.2701    0.0000 C   0  0
   34.3481  -18.2701    0.0000 C   0  0
   35.1704  -17.1383    0.0000 C   0  0
   34.3481  -16.0065    0.0000 S   0  0
   29.4500  -17.1383    0.0000 C   0  0
   28.7505  -15.9267    0.0000 C   0  0
   27.3514  -15.9267    0.0000 C   0  0
   26.6519  -17.1383    0.0000 C   0  0
   27.3514  -18.3498    0.0000 C   0  0
   28.7505  -18.3498    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  2  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  3  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
M  END
> <Source_Id>
C11337
D06091

> <Synonyms>
Tetramisole hydrochloride
Tetramisole hydrochloride (USAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tetramisole hydrochloride

> <Canonical_Smiles>
Cl.C1CN2CC(N=C2S1)c3ccccc3

> <MMDid>
8298

> <Molecular_Formula>
C11H13ClN2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.04879671

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   16.8421  -14.8022    0.0000 C   0  0
   17.2672  -14.1648    0.0000 C   0  0
   16.0462  -15.2273    0.0000 C   0  0  2  0  0  0
   17.7695  -14.9607    0.0000 C   0  0
   16.6030  -14.2151    0.0000 C   0  0
   17.2672  -15.5133    0.0000 C   0  0
   17.0005  -13.6046    0.0000 C   0  0
   17.7193  -13.8712    0.0000 C   0  0
   16.4714  -16.0969    0.0000 C   0  0
   15.5493  -15.7569    0.0000 O   0  0
   18.2216  -15.7799    0.0000 C   0  0
   14.8202  -15.7473    0.0000 C   0  0
   14.4494  -16.3737    0.0000 C   0  0
   14.4618  -15.1115    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  6
  4 11  1  0
  6  9  1  0
  6 11  1  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  1  3  1  0
 12 14  2  0
M  END
> <Source_Id>
C11338
LMPR0102120020

> <Synonyms>
Bornyl acetate
 (1R,2S,4R)-(+)-Bornyl acetate
LMPR0102120020

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bornyl acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC2CCC1(C)C2(C)C

> <MMDid>
8299

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 39 40  0  0  0  0            999 V2000
    1.2083  -10.5042    0.0000 C   0  0
    1.2083  -11.3042    0.0000 C   0  0
    1.9037  -11.7042    0.0000 C   0  0
    2.5949  -11.3042    0.0000 C   0  0
    2.5949  -10.5042    0.0000 C   0  0
    1.9037  -10.1042    0.0000 C   0  0
    0.4797  -11.6827    0.0000 N   0  0
    1.8959  -12.5500    0.0000 O   0  0
    7.1567  -12.2316    0.0000 C   0  0
    6.8228  -13.0010    0.0000 C   0  0
    6.9037  -11.4170    0.0000 C   0  0
    7.9911  -12.2527    0.0000 C   0  0
    6.1036  -13.3735    0.0000 C   0  0
    7.4312  -13.5772    0.0000 O   0  0
    6.1923  -10.9970    0.0000 O   0  0
    7.5573  -10.9063    0.0000 O   0  0
    8.4501  -11.5385    0.0000 C   0  0
    5.2862  -13.2134    0.0000 O   0  0
    6.2363  -14.2210    0.0000 C   0  0
    8.2217  -13.3343    0.0000 C   0  0
    5.3627  -11.1013    0.0000 C   0  0
    9.2968  -11.5313    0.0000 C   0  0
    4.7799  -12.5458    0.0000 C   0  0
    8.8284  -13.8919    0.0000 C   0  0
    8.3990  -12.5316    0.0000 O   0  0
    4.8114  -11.7237    0.0000 C   0  0
    4.9839  -10.3656    0.0000 C   0  0
    9.7544  -10.8844    0.0000 C   0  0
    4.0003  -12.7984    0.0000 O   0  0
    9.6046  -13.6255    0.0000 C   0  0
    4.0363  -11.2870    0.0000 N   0  0
   10.6133  -10.8970    0.0000 C   0  0
    9.7878  -12.8121    0.0000 C   0  0
   10.2269  -14.1692    0.0000 C   0  0
    3.3101  -11.8174    0.0000 C   0  0
   11.0542  -10.2113    0.0000 C   0  0
    3.3024  -12.5838    0.0000 O   0  0
   -0.1937  -11.2495    0.0000 C   0  0
   -0.9060  -11.6154    0.0000 O   0  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  3  8  1  0
  2  3  1  0
  3  4  2  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 17 22  1  0
 18 23  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  2  0
 24 30  1  0
 26 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 35  4  1  0
 35 37  2  0
 23 26  1  0
  4  5  1  0
  7 38  1  0
  5  6  2  0
 38 39  2  0
M  END
> <Source_Id>
C11339
CPD-5744

> <Synonyms>
Antimycin A1
antimycin A

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Antimycin A1

> <Canonical_Smiles>
CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC1=O

> <MMDid>
8300

> <Molecular_Formula>
C28H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.273383

$$$$

  SciTegic01210910582D

 27 24  0  0  0  0            999 V2000
    3.9418   -6.3736    0.0000 O   0  0
    6.1901   -6.3736    0.0000 O   0  0
    8.2177   -6.3736    0.0000 O   0  0
    2.6275   -2.9558    0.0000 K   0  3
    9.3068   -2.9575    0.0000 K   0  3
    5.1625   -2.8917    0.0000 Sb  0  0
    5.7926   -2.2726    0.0000 O   0  0
    4.8383   -1.5403    0.0000 C   0  0
    4.5358   -2.2550    0.0000 O   0  0
    7.0716   -2.8847    0.0000 Sb  0  0
    7.7059   -2.2656    0.0000 O   0  5
    7.4791   -1.5246    0.0000 C   0  0
    6.7017   -1.5125    0.0000 C   0  0
    6.4491   -2.2480    0.0000 O   0  0
    7.4966   -4.1639    0.0000 C   0  0
    7.7367   -3.4297    0.0000 O   0  0
    6.4774   -3.4297    0.0000 O   0  0
    6.7216   -4.1639    0.0000 C   0  0
    5.5833   -4.1709    0.0000 C   0  0
    5.8276   -3.4367    0.0000 O   0  0
    4.5682   -3.4367    0.0000 O   0  5
    4.8083   -4.1709    0.0000 C   0  0
    5.5594   -1.5301    0.0000 C   0  0
    7.9407   -0.9062    0.0000 O   0  0
    4.3746   -0.8333    0.0000 O   0  0
    4.3532   -4.7972    0.0000 O   0  0
    7.9516   -4.7902    0.0000 O   0  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6  7  1  0
  7 23  1  0
 23  8  1  0
 15 16  1  0
 16 10  1  0
 10 17  1  0
 17 18  1  0
 18 15  1  0
  8  9  1  0
  9  6  1  0
 19 20  1  0
 20  6  1  0
 21 22  1  0
 22 19  1  0
 19 18  1  0
 13 23  1  0
 12 24  2  0
  8 25  2  0
 22 26  2  0
 11 12  1  0
 15 27  2  0
M  CHG  4   4   1   5   1  11  -1  21  -1
M  END
> <Source_Id>
C11340

> <Synonyms>
Antimony potassium tartrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antimony potassium tartrate

> <Canonical_Smiles>
O.O.O.[K+].[K+].[O-]C(=O)C1O[Sb]2OC(C(O[Sb]3OC1C(=O)O3)C(=O)[O-])C(=O)O2

> <MMDid>
8301

> <Molecular_Formula>
C8H10K2O15Sb2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.7370248

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    2.6878  -11.7093    0.0000 C   0  0
    1.8485  -11.2213    0.0000 C   0  0
    1.8479  -10.4017    0.0000 N   0  0
    3.3968  -11.3022    0.0000 O   0  0
    1.1491   -9.9954    0.0000 C   0  0
    4.0992  -11.7106    0.0000 C   0  0
    2.6869  -12.5233    0.0000 O   0  0
    5.5122  -11.7175    0.0000 C   0  0
    0.9998  -11.7111    0.0000 C   0  0
    4.8062  -11.3070    0.0000 C   0  0
    1.1500   -9.1814    0.0000 O   0  0
    5.5077  -12.5294    0.0000 C   0  0
    4.8007  -12.9330    0.0000 C   0  0
    4.0999  -12.5302    0.0000 C   0  0
    0.9974  -12.5194    0.0000 C   0  0
    0.4509  -10.4087    0.0000 C   0  0
    6.2227  -11.3161    0.0000 C   0  0
    6.2116  -12.9435    0.0000 C   0  0
    0.2899  -12.9322    0.0000 C   0  0
    1.7034  -12.9299    0.0000 C   0  0
    6.9266  -11.7302    0.0000 C   0  0
    6.9164  -12.5436    0.0000 C   0  0
    1.6983  -13.7511    0.0000 C   0  0
    0.2874  -13.7405    0.0000 C   0  0
    0.9934  -14.1510    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  3  1  0
  6  4  1  0
  7  1  2  0
  8 10  2  0
  9  2  1  0
 10  6  1  0
 11  5  2  0
 12 13  2  0
 13 14  1  0
 14  6  2  0
 15  9  1  0
 16  5  1  0
 17  8  1  0
 18 12  1  0
 19 15  2  0
 20 15  1  0
 21 17  2  0
 22 18  2  0
 23 20  2  0
 24 19  1  0
 25 23  1  0
 12  8  1  0
 24 25  2  0
 22 21  1  0
M  END
> <Source_Id>
C11341

> <Synonyms>
N-Acetylphenylalanine beta-naphthyl ester
 N-Acetyl-DL-phenylalanine beta-naphthyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylphenylalanine beta-naphthyl ester

> <Canonical_Smiles>
CC(=O)NC(Cc1ccccc1)C(=O)Oc2ccc3ccccc3c2

> <MMDid>
8302

> <Molecular_Formula>
C21H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.136494

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   24.9343  -17.3730    0.0000 C   0  0
   24.9343  -15.9866    0.0000 C   0  0
   26.1316  -18.0803    0.0000 N   0  0
   23.7128  -18.0803    0.0000 C   0  0
   23.7128  -15.2793    0.0000 C   0  0
   26.1316  -15.2793    0.0000 C   0  0
   27.3592  -17.3730    0.0000 C   0  0
   26.1316  -19.4854    0.0000 C   0  0
   22.5017  -17.3730    0.0000 C   0  0
   22.5017  -15.9866    0.0000 C   0  0
   27.3592  -15.9866    0.0000 C   0  0
   26.1316  -13.8906    0.0000 O   0  0
   21.1686  -17.8051    0.0000 O   0  0
   21.1686  -15.5545    0.0000 O   0  0
   28.5644  -15.2793    0.0000 C   0  0
   20.3429  -16.6845    0.0000 C   0  0
   28.5539  -13.9301    0.0000 O   0  0
   29.8487  -15.9866    0.0000 O   0  0
   24.9214  -20.1840    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  6 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
  7 11  2  0
  9 10  1  0
 14 16  1  0
  8 19  1  0
M  END
> <Source_Id>
C11342
D02301

> <Synonyms>
Oxolinic acid
Oxolinic acid (USAN/INN)
 OA
 Aqualinic (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxolinic acid

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12

> <MMDid>
8303

> <Molecular_Formula>
C13H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.063724

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    4.1406   -8.4011    0.0000 C   0  0
    4.1595   -7.5754    0.0000 C   0  0
    4.8495   -8.8168    0.0000 C   0  0
    5.5815   -8.4109    0.0000 O   0  0
    3.4086   -8.8070    0.0000 C   0  0
    4.8286   -9.6389    0.0000 C   0  0
    3.4007   -9.6267    0.0000 C   0  0
    4.1008  -10.0489    0.0000 C   0  0
    4.8833   -7.1752    0.0000 N   0  0
    3.4506   -7.1424    0.0000 O   0  0
    5.5922   -7.6082    0.0000 O   0  0
  4  3  1  0
  5  1  1  0
  6  3  1  0
  7  5  2  0
  8  7  1  0
  6  8  2  0
  2  9  1  0
  2  1  1  0
  2 10  2  0
  3  1  2  0
  9 11  1  0
M  END
> <Source_Id>
C11343
DB03819

> <Synonyms>
Salicylhydroxamic acid
Salicylhydroxamic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Salicylhydroxamic acid

> <Canonical_Smiles>
ONC(=O)c1ccccc1O

> <MMDid>
8304

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    4.0978   -3.3042    0.0000 O   0  0
    4.8039   -3.7125    0.0000 C   0  0
    3.3917   -3.7125    0.0000 C   0  0
    2.6855   -3.3042    0.0000 C   0  0
    3.3917   -4.5292    0.0000 C   0  0
    3.3948   -2.8489    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  3  1  1  0
  3  6  1  0
M  END
> <Source_Id>
C11344

> <Synonyms>
Methyl tert-butyl ether
 tert-Butyl methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl tert-butyl ether

> <Canonical_Smiles>
COC(C)(C)C

> <MMDid>
8305

> <Molecular_Formula>
C5H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.088815

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   10.8315   -5.3301    0.0000 C   0  0
   10.1280   -4.9266    0.0000 C   0  0
   10.8315   -6.0680    0.0000 N   0  0
   12.1142   -5.3301    0.0000 N   0  0
    9.4211   -5.3301    0.0000 C   0  0
   11.4694   -6.4370    0.0000 N   0  0
   12.1142   -6.0680    0.0000 C   0  0
    8.7211   -4.9266    0.0000 C   0  0
    9.4211   -6.1439    0.0000 N   0  0
    8.0142   -5.3301    0.0000 O   0  0
    8.7211   -4.1094    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
  6  7  1  0
M  END
> <Source_Id>
C11345

> <Synonyms>
Triazolealanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triazolealanine

> <Canonical_Smiles>
NC(Cc1nc[nH]n1)C(=O)O

> <MMDid>
8306

> <Molecular_Formula>
C5H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.064726

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
   16.9934  -13.4538    0.0000 C   0  0  1  0  0  0
   16.9934  -14.2580    0.0000 C   0  0  1  0  0  0
   17.6971  -14.6579    0.0000 O   0  0
   18.3883  -14.2580    0.0000 C   0  0  1  0  0  0
   18.3883  -13.4538    0.0000 C   0  0  2  0  0  0
   17.6971  -13.0496    0.0000 C   0  0  2  0  0  0
   17.6981  -12.2412    0.0000 O   0  0
   19.0864  -14.6574    0.0000 C   0  0
   19.0864  -13.0502    0.0000 O   0  0
   16.2999  -13.0493    0.0000 O   0  0
   16.2541  -14.6458    0.0000 O   0  0
   19.7839  -14.2569    0.0000 O   0  5
   19.0870  -15.4616    0.0000 O   0  0
   15.5514  -15.8711    0.0000 C   0  0  1  0  0  0
   15.5514  -16.6878    0.0000 C   0  0  1  0  0  0
   16.9629  -16.6878    0.0000 C   0  0
   16.9629  -15.8711    0.0000 C   0  0  2  0  0  0
   16.2591  -15.4628    0.0000 C   0  0  2  0  0  0
   12.0083  -17.0792    0.0000 C   0  0
   12.0083  -17.8959    0.0000 C   0  0
   12.7203  -18.3042    0.0000 C   0  0
   12.7203  -16.6709    0.0000 C   0  0
   13.4240  -17.0792    0.0000 C   0  0
   13.4205  -17.8959    0.0000 C   0  0
   14.1249  -18.3072    0.0000 C   0  0
   14.8369  -17.9020    0.0000 C   0  0
   14.1319  -16.6739    0.0000 C   0  0  2  0  0  0
   14.8369  -17.0870    0.0000 C   0  0  2  0  0  0
   14.8504  -15.4580    0.0000 C   0  0
   14.1387  -15.8594    0.0000 C   0  0
   11.2999  -18.3000    0.0000 O   0  0
   15.5459  -15.0541    0.0000 C   0  0
   17.6708  -15.4584    0.0000 O   0  0
  8 13  2  0
  1  2  1  0
  4  8  1  1
  2  3  1  0
  5  9  1  6
  3  4  1  0
  1 10  1  6
  4  5  1  0
  2 11  1  1
  5  6  1  0
  6  1  1  0
  6  7  1  1
 17 18  1  0
 18 14  1  0
 15 16  1  1
 19 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 28 26  1  6
 27 23  1  0
 27 28  1  0
 28 15  1  0
 14 29  1  0
 29 30  1  0
 27 30  1  1
 14 15  1  0
 16 17  1  0
 20 31  1  0
 14 32  1  1
 18 11  1  1
  8 12  1  0
 17 33  1  6
M  CHG  1  12  -1
M  END
> <Source_Id>
C11346
HMDB10354
LMST05010019

> <Synonyms>
16alpha,17beta-Estriol 17-(beta-D-glucuronide)
16alpha,17beta-estriol 17-beta-D-glucuronide
LMST05010019

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
16alpha,17beta-Estriol 17-(beta-D-glucuronide)

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
8307

> <Molecular_Formula>
C24H31O9

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
463.196261

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   11.6434   -6.2777    0.0000 C   0  0  1  0  0  0
   12.3535   -5.8685    0.0000 C   0  0
   10.9367   -5.8685    0.0000 N   0  0
   11.6572   -7.2389    0.0000 C   0  0
   12.3535   -5.0536    0.0000 O   0  0
   10.2267   -6.2777    0.0000 C   0  0
   10.8740   -7.6936    0.0000 S   0  0
    9.5242   -5.8685    0.0000 C   0  0
   10.2267   -7.0961    0.0000 O   0  0
   10.8740   -8.5121    0.0000 C   0  0
    8.8177   -6.2777    0.0000 C   0  0
    8.1076   -5.8685    0.0000 C   0  0  1  0  0  0
    7.4052   -6.2777    0.0000 C   0  0
    8.1076   -5.0536    0.0000 N   0  0
    6.6986   -5.8685    0.0000 O   0  0
    7.4086   -7.0961    0.0000 O   0  0
   13.0592   -6.2782    0.0000 N   0  0
   13.7692   -5.8688    0.0000 C   0  0
   14.4791   -6.2785    0.0000 C   0  0
   15.1891   -5.8691    0.0000 O   0  0
   14.4789   -7.0976    0.0000 O   0  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 13 15  1  0
 13 16  2  0
  2 17  1  0
  1  2  1  0
 17 18  1  0
  1  3  1  0
 18 19  1  0
  1  4  1  6
 19 20  2  0
  2  5  2  0
 19 21  1  0
M  END
> <Source_Id>
C11347
DB04701

> <Synonyms>
S-Methyl GSH
 S-Methylglutathione
S-METHYL-GLUTATHIONE

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
S-Methyl GSH

> <Canonical_Smiles>
CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
8308

> <Molecular_Formula>
C11H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.099458

$$$$

  SciTegic01210910582D

  9  9  0  0  1  0            999 V2000
    2.7750  -11.0130    0.0000 C   0  0
    2.0585  -11.4268    0.0000 C   0  0
    3.4880  -11.4268    0.0000 C   0  0
    2.7750  -10.1862    0.0000 C   0  0  2  0  0  0
    2.0585  -12.2503    0.0000 C   0  0
    3.4880  -12.2503    0.0000 C   0  0
    3.4915   -9.7766    0.0000 C   0  0
    2.0620   -9.7732    0.0000 O   0  0
    2.7750  -12.6634    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  6  9  2  0
M  END
> <Source_Id>
C11348

> <Synonyms>
(S)-1-Phenylethanol
 (S)-1-Phenethyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-1-Phenylethanol

> <Canonical_Smiles>
C[C@H](O)c1ccccc1

> <MMDid>
8309

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   15.9621  -13.7599    0.0000 C   0  0  2  0  0  0
   15.2448  -13.3427    0.0000 C   0  0
   15.9621  -14.5875    0.0000 C   0  0
   14.5241  -13.7599    0.0000 C   0  0  2  0  0  0
   15.6483  -12.6220    0.0000 C   0  0
   14.8207  -12.6220    0.0000 C   0  0
   15.2448  -15.0013    0.0000 C   0  0
   16.6793  -15.0013    0.0000 C   0  0
   14.5241  -14.5875    0.0000 C   0  0
   13.8094  -13.3478    0.0000 C   0  0
   16.6724  -13.3427    0.0000 C   0  0
   17.3897  -13.7530    0.0000 C   0  0
   18.1035  -13.3392    0.0000 C   0  0
   18.1000  -12.5082    0.0000 C   0  0
   18.8207  -13.7496    0.0000 O   0  0
 13 14  1  0
 13 15  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  7  9  1  0
  4 10  1  6
  1 11  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source_Id>
C11350

> <Synonyms>
(+)-trans-alpha-Irone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-trans-alpha-Irone

> <Canonical_Smiles>
C[C@H]1CC=C(C)[C@H](\C=C\C(=O)C)C1(C)C

> <MMDid>
8310

> <Molecular_Formula>
C14H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.167065

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
    3.1250   -2.3708    0.0000 C   0  0  1  0  0  0
    3.1250   -3.2000    0.0000 C   0  0  1  0  0  0
    3.8454   -3.6167    0.0000 C   0  0  2  0  0  0
    4.5615   -3.2000    0.0000 C   0  0  1  0  0  0
    4.5615   -2.3708    0.0000 C   0  0  2  0  0  0
    3.8454   -1.9583    0.0000 C   0  0  2  0  0  0
    5.2805   -1.9589    0.0000 O   0  0
    3.8464   -4.4458    0.0000 O   0  0
    2.4066   -1.9580    0.0000 O   0  0
    3.8464   -1.1292    0.0000 N   0  0
    5.2805   -3.6161    0.0000 O   0  0
    2.4066   -3.6170    0.0000 N   0  0
    6.1083   -1.9583    0.0000 P   0  0
    6.1042   -1.1292    0.0000 O   0  0
    6.9375   -1.9583    0.0000 O   0  0
    6.1112   -2.7875    0.0000 O   0  0
    3.1292   -0.7167    0.0000 C   0  0
    2.4154   -1.1304    0.0000 N   0  0
    3.1278    0.1083    0.0000 N   0  3
  3  4  1  0
  6 10  1  1
  4  5  1  0
  4 11  1  1
  5  6  1  0
  2 12  1  1
  6  1  1  0
  7 13  1  0
 13 14  2  0
  5  7  1  6
 13 15  1  0
  1  2  1  0
 13 16  1  0
  3  8  1  6
 10 17  1  0
  2  3  1  0
 17 18  1  0
  1  9  1  6
 17 19  2  0
M  CHG  1  19   1
M  END
> <Source_Id>
C11351

> <Synonyms>
N1-Amidinostreptamine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N1-Amidinostreptamine 6-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=[NH2+])N)[C@H]1O

> <MMDid>
8311

> <Molecular_Formula>
C7H18N4O7P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
301.091862

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    1.8000   -2.5000    0.0000 C   0  0
    1.8000   -3.3292    0.0000 C   0  0
    2.5162   -3.7458    0.0000 C   0  0
    3.2324   -3.3292    0.0000 C   0  0
    3.2324   -2.5000    0.0000 C   0  0
    2.5162   -2.0875    0.0000 C   0  0
    3.9513   -2.0880    0.0000 Cl  0  0
    3.9513   -3.7453    0.0000 Cl  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  1  2  1  0
  4  8  1  0
M  END
> <Source_Id>
C11352

> <Synonyms>
5,6-Dichloro-1,3-cyclohexadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-Dichloro-1,3-cyclohexadiene

> <Canonical_Smiles>
ClC1C=CC=CC1Cl

> <MMDid>
8312

> <Molecular_Formula>
C6H6Cl2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.98465542

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    5.9583   -6.4667    0.0000 C   0  0
    5.9583   -7.2958    0.0000 C   0  0
    7.3907   -7.2958    0.0000 C   0  0
    7.3907   -6.4667    0.0000 C   0  0
    6.6787   -6.0500    0.0000 C   0  0
    6.6762   -7.7083    0.0000 O   0  0
    8.1093   -7.7083    0.0000 O   0  0
    8.1096   -6.0505    0.0000 O   0  0
    6.6797   -5.2208    0.0000 Cl  0  0
  5  1  1  0
  3  6  1  0
  1  2  2  0
  3  7  2  0
  3  4  1  0
  4  8  1  0
  4  5  2  0
  5  9  1  0
M  END
> <Source_Id>
C11353

> <Synonyms>
2-Hydroxy-3-chloropenta-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-chloropenta-2,4-dienoate

> <Canonical_Smiles>
OC(=O)\C(=C(\Cl)/C=C)\O

> <MMDid>
8313

> <Molecular_Formula>
C5H5ClO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.99272271

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    4.3301  -11.2578    0.0000 C   0  0
    5.0508  -11.6612    0.0000 C   0  0
    5.0611  -12.4888    0.0000 C   0  0
    5.7818  -12.8957    0.0000 C   0  0
    6.4921  -12.4750    0.0000 C   0  0
    5.7887  -13.7267    0.0000 O   0  0
    7.2128  -12.8819    0.0000 O   0  0
    6.4852  -11.6474    0.0000 O   0  0
    3.6201  -11.6780    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  1  9  1  0
M  END
> <Source_Id>
C11354

> <Synonyms>
2-Hydroxy-cis-hex-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-cis-hex-2,4-dienoate

> <Canonical_Smiles>
C\C=C/C=C(/O)\C(=O)O

> <MMDid>
8314

> <Molecular_Formula>
C6H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.047345

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
    3.7951  -10.2667    0.0000 C   0  0  2  0  0  0
    3.7951   -9.4365    0.0000 C   0  0
    3.0698  -10.6904    0.0000 C   0  0  1  0  0  0
    4.5100  -10.6801    0.0000 O   0  0
    3.0698   -9.0232    0.0000 C   0  0
    2.3556  -10.2667    0.0000 C   0  0
    3.0664  -11.5137    0.0000 N   0  0
    5.2208  -10.2667    0.0000 C   0  0
    2.3556   -9.4365    0.0000 C   0  0
    3.0664   -8.1964    0.0000 C   0  0
    5.9392  -10.6766    0.0000 C   0  0
    5.2208   -9.4400    0.0000 C   0  0
    3.7848   -7.7865    0.0000 O   0  0
    2.3480   -7.7900    0.0000 O   0  0
    5.9392  -11.5033    0.0000 O   0  0
    6.6500  -10.2598    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  0
  8 11  1  0
  8 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
  6  9  2  0
M  END
> <Source_Id>
C11355

> <Synonyms>
4-Amino-4-deoxychorismate
 ADC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Amino-4-deoxychorismate

> <Canonical_Smiles>
N[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)O)C(=O)O

> <MMDid>
8315

> <Molecular_Formula>
C10H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.063724

$$$$

  SciTegic01210910582D

 29 28  0  0  0  0            999 V2000
    8.6542  -13.5916    0.0000 O   0  0
    9.4233  -13.5882    0.0000 P   0  0
   10.2000  -13.5882    0.0000 O   0  0
    9.4233  -12.8114    0.0000 O   0  0
    9.4268  -14.3573    0.0000 O   0  0
   10.9733  -13.5882    0.0000 P   0  0
   11.7458  -13.5882    0.0000 O   0  0
   10.9733  -12.8114    0.0000 O   0  0
   10.9733  -14.3573    0.0000 O   0  0
    7.9167  -13.1708    0.0000 C   0  0
    7.9250  -12.3167    0.0000 C   0  0
   -2.3625  -12.3459    0.0000 C   0  0
   -1.6292  -11.9209    0.0000 C   0  0
   -0.8958  -12.3417    0.0000 C   0  0
   -0.1583  -11.9125    0.0000 C   0  0
    0.5750  -12.3375    0.0000 C   0  0
    1.3083  -11.9083    0.0000 C   0  0
    2.0458  -12.3334    0.0000 C   0  0
    2.7792  -11.9042    0.0000 C   0  0
    3.5125  -12.3292    0.0000 C   0  0
    4.2500  -11.9000    0.0000 C   0  0
    4.9833  -12.3208    0.0000 C   0  0
    5.7167  -11.8958    0.0000 C   0  0
    6.4542  -12.3167    0.0000 C   0  0
    7.1875  -11.8917    0.0000 C   0  0
   -1.6334  -11.0667    0.0000 C   0  0
    1.3041  -11.0583    0.0000 C   0  0
    4.2458  -11.0500    0.0000 C   0  0
    7.1833  -11.0417    0.0000 C   0  0
  2  5  2  0
  3  6  1  0
 11 10  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
 10  1  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 13 14  2  0
 24 25  1  0
 14 15  1  0
 13 26  1  0
 15 16  1  0
 17 27  1  0
 21 28  1  0
 16 17  1  0
 25 29  1  0
 25 11  2  0
M  END
> <Source_Id>
C11356
LMPR0104010003
C11356

> <Synonyms>
trans,trans,cis-Geranylgeranyl diphosphate
 trans,trans,cis-Geranylgeranyl pyrophosphate
LMPR0104010003
trans,trans,cis-Geranylgeranyl diphosphate

> <Source>
KEGG_Compound
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans,trans,cis-Geranylgeranyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/COP(=O)(O)OP(=O)(O)O)\C)\C)\C)C

> <MMDid>
8316

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
    0.4750   -4.8833    0.0000 C   0  0
    0.4750   -5.7042    0.0000 C   0  0
    1.1870   -6.1125    0.0000 N   0  0
    1.8949   -5.7042    0.0000 C   0  0
    1.8949   -4.8833    0.0000 C   0  0
    1.1870   -4.4708    0.0000 C   0  0
    2.6096   -4.4714    0.0000 C   0  0  1  0  0  0
    3.3184   -4.8854    0.0000 N   0  0
    4.0290   -4.4734    0.0000 C   0  0
    4.0296   -3.6526    0.0000 C   0  0
    3.3196   -3.2437    0.0000 C   0  0
    2.6090   -3.6515    0.0000 C   0  0
  7  5  1  6
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6  1  2  0
M  END
> <Source_Id>
C11357

> <Synonyms>
(-)-Anabasine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Anabasine

> <Canonical_Smiles>
C1CC[C@H](NC1)c2cccnc2

> <MMDid>
8317

> <Molecular_Formula>
C10H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.115698

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   -1.6583   -5.5500    0.0000 C   0  0
   -1.6583   -6.3750    0.0000 C   0  0
   -0.9421   -6.7875    0.0000 N   0  0
   -0.2301   -6.3750    0.0000 C   0  0  2  0  0  0
   -0.2301   -5.5500    0.0000 C   0  0
   -0.9421   -5.1375    0.0000 C   0  0
    0.4846   -6.7870    0.0000 C   0  0
    1.1988   -6.3739    0.0000 C   0  0
    1.9136   -6.7859    0.0000 C   0  0
    2.6278   -6.3729    0.0000 C   0  0  2  0  0  0
    3.3391   -6.7863    0.0000 N   0  0
    4.0532   -6.3733    0.0000 C   0  0
    4.0526   -5.5483    0.0000 C   0  0
    3.3378   -5.1363    0.0000 C   0  0
    2.6237   -5.5494    0.0000 C   0  0
    1.1982   -5.5489    0.0000 O   0  0
  8  9  1  0
  3  4  1  0
 10  9  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  1  2  1  0
  7  8  1  0
  8 16  2  0
  2  3  1  0
M  END
> <Source_Id>
C11358

> <Synonyms>
(-)-Anaferine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Anaferine

> <Canonical_Smiles>
O=C(C[C@H]1CCCCN1)C[C@H]2CCCCN2

> <MMDid>
8318

> <Molecular_Formula>
C13H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.188863

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    2.2312   -2.5454    0.0000 C   0  0
    2.9499   -2.1329    0.0000 C   0  0
    1.5542   -2.0912    0.0000 C   0  0
    2.2312   -3.3746    0.0000 O   0  0
    0.5916   -3.3000    0.0000 C   0  0
    0.8526   -2.5117    0.0000 C   0  0  2  0  0  0
    0.1791   -2.0250    0.0000 N   0  0
   -0.4942   -2.5117    0.0000 C   0  0
   -0.2375   -3.3000    0.0000 C   0  0
    0.1791   -1.1958    0.0000 C   0  0
  1  2  1  0
  1  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  3  1  6
  1  3  1  0
  7 10  1  0
M  END
> <Source_Id>
C11359

> <Synonyms>
(-)-Hygrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Hygrine

> <Canonical_Smiles>
CN1CCC[C@H]1CC(=O)C

> <MMDid>
8319

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910582D

 11 12  0  0  1  0            999 V2000
    2.0148   -5.8813    0.0000 N   0  0
    2.6743   -5.3758    0.0000 C   0  0
    2.3977   -4.5916    0.0000 C   0  0
    1.5663   -4.6145    0.0000 C   0  0
    1.3303   -5.4105    0.0000 C   0  0  2  0  0  0
    0.6449   -5.8458    0.0000 C   0  0
   -0.7917   -5.8458    0.0000 C   0  0
   -0.7917   -6.6750    0.0000 C   0  0
   -0.0713   -7.0875    0.0000 N   0  0
    0.6449   -6.6750    0.0000 C   0  0
   -0.0713   -5.4292    0.0000 C   0  0
  5  6  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  6 11  1  0
 11  7  2  0
M  END
> <Source_Id>
C11360

> <Synonyms>
(+)-Nornicotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Nornicotine

> <Canonical_Smiles>
C1CN[C@H](C1)c2cccnc2

> <MMDid>
8320

> <Molecular_Formula>
C9H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.100048

$$$$

  SciTegic01210910582D

 33 32  0  0  1  0            999 V2000
   12.4984   -3.2945    0.0000 C   0  0  2  0  0  0
   13.1617   -2.9132    0.0000 C   0  0  2  0  0  0
   12.8625   -4.2668    0.0000 S   0  0
   11.8254   -2.9098    0.0000 C   0  0
   13.8355   -3.2980    0.0000 C   0  0
   13.1652   -2.1367    0.0000 O   0  0
   13.6362   -4.2634    0.0000 C   0  0
   11.1621   -3.2945    0.0000 C   0  0
   14.5092   -2.9132    0.0000 C   0  0
   14.0176   -4.9336    0.0000 C   0  0
   10.4884   -2.9098    0.0000 C   0  0
   15.1719   -3.2980    0.0000 C   0  0
   14.7871   -4.9336    0.0000 C   0  0
   13.6397   -5.6073    0.0000 N   0  0
    9.8147   -3.2911    0.0000 C   0  0
   15.8421   -2.9167    0.0000 C   0  0
   15.1788   -5.6039    0.0000 O   0  0
   15.1788   -4.2599    0.0000 O   0  0
    9.1486   -2.9064    0.0000 C   0  0
   16.5124   -3.3014    0.0000 O   0  0
   15.8421   -2.1195    0.0000 O   0  0
    8.3749   -2.9132    0.0000 C   0  0
    7.7150   -4.2089    0.0000 C   0  0
    8.3266   -5.5280    0.0000 C   0  0
    9.1038   -5.5246    0.0000 C   0  0
    9.7664   -5.1329    0.0000 C   0  0
   10.4435   -5.5177    0.0000 C   0  0
   11.1069   -5.1260    0.0000 C   0  0
   11.7841   -5.5073    0.0000 C   0  0
   12.4878   -5.1137    0.0000 C   0  0
   14.0517   -6.3005    0.0000 C   0  0
   13.6554   -7.0070    0.0000 C   0  0
   14.8600   -6.2956    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
  1  2  1  0
 31 32  1  0
  1  3  1  6
 31 33  2  0
M  END
> <Source_Id>
C11361

> <Synonyms>
N-Acetylleukotriene E4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylleukotriene E4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(NC(=O)C)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
8321

> <Molecular_Formula>
C25H39NO6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.24981

$$$$

  SciTegic01210910582D

 46 50  0  0  1  0            999 V2000
    7.9400   -6.9574    0.0000 C   0  0
    4.3542   -5.7167    0.0000 N   0  0
    3.6333   -5.3042    0.0000 C   0  0
    2.9125   -5.7125    0.0000 O   0  0
    3.6292   -4.4750    0.0000 N   0  0
    2.8842   -4.1138    0.0000 C   0  0
    2.6943   -3.3047    0.0000 C   0  0
    4.3766   -4.1038    0.0000 C   0  0
    3.2008   -2.6551    0.0000 C   0  0
    4.5545   -3.2926    0.0000 C   0  0
    4.0289   -2.6520    0.0000 C   0  0
    5.0722   -5.3032    0.0000 C   0  0  2  0  0  0
    5.7914   -5.7148    0.0000 C   0  0
    6.5095   -5.3013    0.0000 N   0  0
    5.7926   -6.5439    0.0000 O   0  0
    7.2245   -5.7128    0.0000 C   0  0  1  0  0  0
    7.9426   -5.2994    0.0000 C   0  0
    8.6618   -5.7109    0.0000 N   0  0
    5.0711   -4.4741    0.0000 C   0  0
    5.7892   -4.0564    0.0000 C   0  0
    5.7881   -3.2273    0.0000 C   0  0
    6.5084   -4.4721    0.0000 C   0  0
    7.9415   -4.4702    0.0000 O   0  0
    7.2257   -6.5420    0.0000 C   0  0
    9.3799   -5.2975    0.0000 C   0  0  1  0  0  0
   10.0991   -5.7090    0.0000 C   0  0
   10.8172   -5.2955    0.0000 O   0  0
    9.3788   -4.4683    0.0000 C   0  0
   10.0969   -4.0507    0.0000 C   0  0
    9.2414   -7.2348    0.0000 N   0  0
    8.6863   -6.6212    0.0000 C   0  0
    8.8267   -7.9508    0.0000 C   0  0
    8.0238   -7.7770    0.0000 C   0  0
    7.4740   -8.3861    0.0000 C   0  0
    7.7229   -9.1646    0.0000 C   0  0
    8.5258   -9.3425    0.0000 C   0  0
    9.0797   -8.7335    0.0000 C   0  0
   10.1002   -6.5382    0.0000 O   0  0
   10.8549   -4.3920    0.0000 C   0  0
   11.4068   -3.7734    0.0000 N   0  0
   10.1804   -3.2305    0.0000 C   0  0
   10.9917   -3.0597    0.0000 C   0  0
   11.2473   -2.2711    0.0000 C   0  0
   10.6958   -1.6533    0.0000 C   0  0
    9.8845   -1.8283    0.0000 C   0  0
    9.6247   -2.6169    0.0000 C   0  0
  2 12  1  0
 16 24  1  1
 24  1  1  0
  2  3  1  0
 18 25  1  0
 12 13  1  0
 25 26  1  0
  3  4  2  0
 26 27  1  0
 13 14  1  0
 25 28  1  6
  3  5  1  0
 28 29  1  0
 13 15  2  0
  5  6  1  0
  1 33  1  0
 32 30  1  0
 30 31  1  0
 31  1  2  0
 14 16  1  0
  6  7  1  0
 16 17  1  0
  5  8  1  0
 17 18  1  0
  7  9  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 12 19  1  1
 26 38  2  0
 39 40  1  0
  8 10  1  0
 19 20  1  0
 29 39  2  0
 40 42  1  0
 41 29  1  0
  9 11  1  0
 20 21  1  0
 10 11  1  0
 20 22  1  0
 17 23  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <Source_Id>
C11362

> <Synonyms>
BQ 485
 Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BQ 485

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O

> <MMDid>
8322

> <Molecular_Formula>
C35H44N6O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.337319

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
   10.7100  -21.1400    0.0000 C   0  0
   10.7100  -22.5400    0.0000 C   0  0
   11.9224  -23.2400    0.0000 C   0  0
   13.1349  -22.5400    0.0000 C   0  0
   13.1349  -21.1400    0.0000 C   0  0
   11.9224  -20.4400    0.0000 C   0  0
   14.4664  -22.9726    0.0000 C   0  0
   15.2893  -21.8400    0.0000 O   0  0
   14.4664  -20.7074    0.0000 C   0  0
   11.9224  -19.0402    0.0000 Br  0  0
    9.4976  -20.4400    0.0000 Br  0  0
    9.4976  -23.2400    0.0000 Br  0  0
   11.9224  -24.6398    0.0000 Br  0  0
   14.4664  -19.3074    0.0000 C   0  0
   15.8664  -20.7074    0.0000 C   0  0
   14.8975  -24.2994    0.0000 O   0  0
   15.6908  -18.6002    0.0000 C   0  0
   15.6906  -17.2002    0.0000 C   0  0
   14.4780  -16.5004    0.0000 C   0  0
   13.2536  -17.2076    0.0000 C   0  0
   13.2538  -18.6076    0.0000 C   0  0
   16.5775  -21.9396    0.0000 C   0  0
   17.9775  -21.9398    0.0000 C   0  0
   18.6777  -20.7275    0.0000 C   0  0
   17.9666  -19.4953    0.0000 C   0  0
   16.5666  -19.4951    0.0000 C   0  0
   14.4779  -15.1201    0.0000 O   0  0
   16.8864  -16.5097    0.0000 S   0  0
   18.0989  -15.8097    0.0000 O   0  0
   16.1868  -15.2980    0.0000 O   0  0
   17.5868  -17.7226    0.0000 O   0  0
   20.0900  -20.7278    0.0000 O   0  0
   18.6677  -23.1350    0.0000 S   0  0
   19.3677  -24.3475    0.0000 O   0  0
   19.8811  -22.4343    0.0000 O   0  0
   17.4574  -23.8339    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  9 14  1  0
  9 15  1  0
  7 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 26  1  0
 19 27  1  0
 18 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 24 32  1  0
 23 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <Source_Id>
C11363

> <Synonyms>
Sulfobromophthalein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfobromophthalein

> <Canonical_Smiles>
Oc1ccc(cc1S(=O)(=O)O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S(=O)(=O)O

> <MMDid>
8323

> <Molecular_Formula>
C20H10Br4O10S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.6448924

$$$$

  SciTegic01210910582D

 44 49  0  0  1  0            999 V2000
    7.5761   -5.3824    0.0000 N   0  0
    6.8705   -5.7973    0.0000 C   0  0
    6.1673   -5.3911    0.0000 C   0  0
    6.1598   -4.5729    0.0000 C   0  0
    6.8673   -4.1643    0.0000 C   0  0
    7.5823   -4.5695    0.0000 C   0  0
    5.4528   -4.1702    0.0000 N   0  0
    4.7504   -4.5807    0.0000 C   0  0
    4.0442   -4.1798    0.0000 C   0  0
    4.0392   -3.3632    0.0000 C   0  0
    4.7409   -2.9477    0.0000 C   0  0
    5.4519   -3.3528    0.0000 C   0  0
   14.6909   -6.2431    0.0000 C   0  0
   13.7238   -7.5896    0.0000 C   0  0
   15.0322   -6.9959    0.0000 C   0  0
   15.1935   -5.5392    0.0000 O   0  0
   14.5497   -7.6679    0.0000 C   0  0
   15.8609   -6.9826    0.0000 C   0  0
   14.8910   -8.4253    0.0000 C   0  0  2  0  0  0
   15.7118   -8.4873    0.0000 C   0  0
   14.0318   -8.3302    0.0000 C   0  0
   15.2502   -9.2092    0.0000 O   0  0
   16.0757   -9.3043    0.0000 O   0  0
   13.5173   -9.0287    0.0000 C   0  0
   13.3825   -6.8323    0.0000 C   0  0
   13.8648   -6.1575    0.0000 N   0  0
   13.3719   -5.4903    0.0000 C   0  0
   12.5911   -6.5839    0.0000 C   0  0
   12.5856   -5.7536    0.0000 C   0  0
   11.8691   -5.3516    0.0000 C   0  0
   11.8802   -6.9997    0.0000 N   0  0
   11.1636   -6.5977    0.0000 C   0  0
   11.1540   -5.7741    0.0000 C   0  0
   10.4397   -5.3649    0.0000 C   0  0
    9.7349   -5.7835    0.0000 C   0  0
    9.7403   -6.6070    0.0000 C   0  0
   10.4505   -7.0120    0.0000 C   0  0
    9.0134   -5.3720    0.0000 O   0  0
   11.8616   -4.5225    0.0000 C   0  0
   11.1393   -4.1165    0.0000 C   0  0
    8.2977   -5.7939    0.0000 C   0  0
    8.3037   -6.6230    0.0000 O   0  0
   16.2618   -6.2574    0.0000 O   0  0
   16.1863   -7.8083    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 25 14  2  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 28 25  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 28 29  2  0
 29 30  1  0
 30 33  2  0
 32 31  2  0
 31 28  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  1
 20 23  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 21 24  1  0
 15 17  2  0
 26 13  1  0
 35 38  1  0
 10 11  1  0
 30 39  1  0
 11 12  1  0
 39 40  1  0
 38 41  1  0
 41  1  1  0
  1  2  1  0
 41 42  2  0
  1  6  1  0
 18 43  1  0
  2  3  1  0
 20 44  1  0
M  CHG  1  44  -1
M  END
> <Source_Id>
C11365

> <Synonyms>
CPT-11 carboxylate form

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CPT-11 carboxylate form

> <Canonical_Smiles>
CCc1c2CN3C(=O)C(=C(C=C3c2nc4ccc(OC(=O)N5CCC(CC5)N6CCCCC6)cc14)[C@@](O)(CC)C(=O)[O-])CO

> <MMDid>
8324

> <Molecular_Formula>
C33H39N4O7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
603.281327

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   10.2944   -6.4594    0.0000 C   0  0
    9.3398   -7.7893    0.0000 C   0  0
   10.6315   -7.2042    0.0000 C   0  0
   10.7929   -5.7597    0.0000 O   0  0
   10.1573   -7.8676    0.0000 C   0  0
   11.4483   -7.2404    0.0000 C   0  0
   10.4904   -8.6166    0.0000 C   0  0  2  0  0  0
   11.3028   -8.6786    0.0000 C   0  0
    9.6394   -8.5215    0.0000 C   0  0
   10.8496   -9.3921    0.0000 O   0  0
   11.6667   -9.4872    0.0000 O   0  0
    9.1333   -9.2158    0.0000 C   0  0
    8.9985   -7.0402    0.0000 C   0  0
    9.4766   -6.3738    0.0000 N   0  0
    8.9879   -5.7150    0.0000 C   0  0
    8.2155   -6.7918    0.0000 C   0  0
    8.2100   -5.9741    0.0000 C   0  0
    7.5017   -5.5763    0.0000 C   0  0
    7.5128   -7.2076    0.0000 N   0  0
    6.8046   -6.8056    0.0000 C   0  0
    6.7950   -5.9904    0.0000 C   0  0
    6.0891   -5.5896    0.0000 C   0  0
    5.3843   -5.9998    0.0000 C   0  0
    5.3897   -6.8149    0.0000 C   0  0
    6.0999   -7.2199    0.0000 C   0  0
    4.6710   -5.5967    0.0000 O   0  0
    7.4943   -4.7554    0.0000 C   0  0
    6.7803   -4.3494    0.0000 C   0  0
   11.8290   -7.9681    0.0000 O   0  5
   11.8918   -6.5489    0.0000 O   0  0
 14 15  1  0
 15 17  1  0
 16 13  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 20 19  2  0
 19 16  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  1
  8 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  9 12  1  0
  3  5  2  0
 29  8  1  0
 14  1  1  0
 23 26  1  0
 18 27  1  0
 13  2  2  0
 27 28  1  0
 13 14  1  0
  6 30  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
C11366

> <Synonyms>
SN-38 carboxylate form

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SN-38 carboxylate form

> <Canonical_Smiles>
CCc1c2CN3C(=O)C(=C(C=C3c2nc4ccc(O)cc14)[C@@](O)(CC)C(=O)[O-])CO

> <MMDid>
8325

> <Molecular_Formula>
C22H21N2O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
409.139414

$$$$

  SciTegic01210910582D

 44 43  0  0  1  0            999 V2000
   21.7512   -4.4225    0.0000 C   0  0  2  0  0  0
   21.7305   -5.2501    0.0000 C   0  0  2  0  0  0
   20.9684   -4.1501    0.0000 C   0  0
   22.4581   -4.0087    0.0000 C   0  0
   20.9374   -5.4915    0.0000 C   0  0
   22.4477   -5.6605    0.0000 C   0  0
   20.4719   -4.8156    0.0000 C   0  0
   20.7201   -3.3639    0.0000 O   0  0
   23.1753   -4.4191    0.0000 C   0  0
   23.1581   -5.2501    0.0000 C   0  0
   23.8857   -4.0087    0.0000 C   0  0
   23.8753   -5.6570    0.0000 C   0  0  2  0  0  0
   24.6029   -4.4191    0.0000 C   0  0
   24.5891   -5.2432    0.0000 C   0  0
   23.8236   -6.4984    0.0000 O   0  0
   25.3202   -4.0087    0.0000 C   0  0
   25.3029   -5.6570    0.0000 C   0  0
   26.0305   -4.4191    0.0000 C   0  0
   26.0202   -5.2432    0.0000 C   0  0
   26.7477   -4.0087    0.0000 C   0  0
   26.7339   -5.6570    0.0000 C   0  0
   27.4581   -4.4191    0.0000 O   0  0
   26.7477   -3.1811    0.0000 O   0  0
   27.4477   -5.2432    0.0000 C   0  0
   14.7017   -4.7444    0.0000 C   0  0  1  0  0  0
   15.4077   -4.3352    0.0000 C   0  0
   13.9951   -4.3352    0.0000 N   0  0
   14.7155   -5.7056    0.0000 C   0  0
   15.4077   -3.5203    0.0000 O   0  0
   13.2850   -4.7444    0.0000 C   0  0
   13.9323   -6.1603    0.0000 S   0  0
   12.5784   -4.3352    0.0000 C   0  0
   13.2850   -5.5628    0.0000 O   0  0
   11.8760   -4.7444    0.0000 C   0  0
   11.1659   -4.3352    0.0000 C   0  0  1  0  0  0
   10.4594   -4.7444    0.0000 C   0  0
   11.1659   -3.5203    0.0000 N   0  0
    9.7569   -4.3352    0.0000 O   0  0
   10.4628   -5.5628    0.0000 O   0  0
   16.1175   -4.7449    0.0000 N   0  0
   16.8276   -4.3355    0.0000 C   0  0
   17.5333   -4.7452    0.0000 C   0  0
   18.2433   -4.3358    0.0000 O   0  0
   17.5331   -5.5643    0.0000 O   0  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
  5  7  2  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  2  0
 27 30  1  0
 28 31  1  0
 30 32  1  0
 30 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 36 38  1  0
 36 39  2  0
 12 15  1  6
 26 40  1  0
 13 16  1  0
 40 41  1  0
 14 17  1  0
 41 42  1  0
 16 18  1  0
 42 43  2  0
 17 19  1  0
 42 44  1  0
M  END
> <Source_Id>
C11367

> <Synonyms>
Gsh-prostaglandin A1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gsh-prostaglandin A1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
8326

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   21.7762  -14.3618    0.0000 C   0  0
   21.7762  -15.7627    0.0000 C   0  0
   22.9932  -16.4596    0.0000 C   0  0
   22.9932  -13.6578    0.0000 C   0  0
   24.1962  -14.3618    0.0000 C   0  0
   24.1900  -15.7627    0.0000 C   0  0
   25.4013  -16.4647    0.0000 N   0  0
   26.6186  -15.7730    0.0000 C   0  0
   26.6245  -14.3720    0.0000 C   0  0
   25.4133  -13.6631    0.0000 C   0  0
   25.3874  -17.8606    0.0000 C   0  0
   27.8303  -13.6578    0.0000 C   0  0
   27.8233  -12.2569    0.0000 O   0  0
   29.0411  -14.3618    0.0000 O   0  0
   22.9798  -12.2569    0.0000 C   0  0
   20.5581  -13.6578    0.0000 F   0  0
   20.5581  -16.4525    0.0000 N   0  0
   19.3481  -15.7489    0.0000 C   0  0
   18.1305  -16.4389    0.0000 C   0  0
   18.1224  -17.8395    0.0000 N   0  0
   19.3322  -18.5501    0.0000 C   0  0
   20.5501  -17.8533    0.0000 C   0  0
   19.3191  -19.9444    0.0000 C   0  0
   24.6783  -19.0610    0.0000 C   0  0
   26.0783  -19.0724    0.0000 C   0  0
   25.4016  -12.2569    0.0000 O   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
  4 15  1  0
  4  1  1  0
  1 16  1  0
  5  6  1  0
  2 17  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
  7 11  1  0
  1  2  2  0
 11 24  1  0
 11 25  1  0
 25 24  1  0
  9 12  1  0
 10 26  2  0
M  END
> <Source_Id>
C11368
DB00365

> <Synonyms>
Grepafloxacin
Grepafloxacin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Grepafloxacin

> <Canonical_Smiles>
CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4

> <MMDid>
8327

> <Molecular_Formula>
C19H22FN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1645202

$$$$

  SciTegic01210910582D

 53 57  0  0  0  0            999 V2000
   16.9854  -11.7621    0.0000 C   0  0
   16.9847  -13.4198    0.0000 C   0  0
   16.2664  -13.0026    0.0000 C   0  0
   16.2656  -12.1756    0.0000 C   0  0
   17.7024  -13.0057    0.0000 C   0  0
   17.7038  -12.1750    0.0000 C   0  0
   18.4244  -11.7630    0.0000 O   0  0
   18.4217  -13.4242    0.0000 C   0  0
   19.1381  -13.0081    0.0000 C   0  0
   19.1370  -12.1807    0.0000 C   0  0
   19.8536  -11.7682    0.0000 C   0  0
   20.5712  -12.1789    0.0000 C   0  0
   20.5723  -13.0063    0.0000 C   0  0
   19.8557  -13.4230    0.0000 C   0  0
   18.4210  -14.2507    0.0000 C   0  0
   19.1327  -14.6623    0.0000 C   0  0
   19.1321  -15.4887    0.0000 C   0  0
   18.4197  -15.9034    0.0000 C   0  0
   17.7038  -15.4876    0.0000 C   0  0
   17.7045  -14.6612    0.0000 C   0  0
   16.9767  -15.8946    0.0000 O   0  0
   16.2557  -16.2994    0.0000 C   0  0
   15.5435  -15.8751    0.0000 C   0  0
   14.8225  -16.2799    0.0000 O   0  0
   14.1103  -15.8555    0.0000 C   0  0
   13.3847  -16.2565    0.0000 C   0  0
   12.6767  -15.8322    0.0000 C   0  0
   12.6902  -15.0028    0.0000 C   0  0
   13.4117  -14.5977    0.0000 C   0  0
   14.1238  -15.0262    0.0000 C   0  0
   13.4327  -13.7648    0.0000 C   0  0
   18.4209  -16.7273    0.0000 N   0  0
   19.1372  -17.1366    0.0000 C   0  0
   19.8536  -16.7207    0.0000 C   0  0
   20.5741  -17.1300    0.0000 O   0  0
   19.8552  -15.8896    0.0000 O   0  0
   17.6994  -17.1356    0.0000 C   0  0
   17.6999  -17.9631    0.0000 C   0  0
   18.4203  -18.3766    0.0000 O   0  0
   16.9783  -18.3755    0.0000 O   0  0
   13.3804  -17.0854    0.0000 N   0  0
   14.0968  -17.5055    0.0000 C   0  0
   12.6635  -17.4943    0.0000 C   0  0
   14.0921  -18.3347    0.0000 C   0  0
   14.8085  -18.7507    0.0000 O   0  0
   13.3710  -18.7395    0.0000 O   0  0
   11.9514  -17.0658    0.0000 C   0  0
   11.9645  -16.2367    0.0000 O   0  0
   11.2303  -17.4748    0.0000 O   0  0
   15.5512  -11.7558    0.0000 O   0  0
   15.5464  -13.4123    0.0000 Cl  0  0
   21.2916  -13.4155    0.0000 Cl  0  0
   21.2871  -11.7585    0.0000 O   0  0
 24 25  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 14  9  1  0
 29 31  1  0
  5  6  1  0
 18 32  1  0
  8 15  1  0
 32 33  1  0
  6  7  1  0
 33 34  1  0
  7 10  1  0
 34 35  2  0
  9  8  2  0
 34 36  1  0
  8  5  1  0
 32 37  1  0
  3  4  2  0
 37 38  1  0
 15 16  2  0
 38 39  2  0
 16 17  1  0
 38 40  1  0
 17 18  2  0
 26 41  1  0
 18 19  1  0
 41 42  1  0
 19 20  2  0
 41 43  1  0
 20 15  1  0
 42 44  1  0
  4  1  1  0
 44 45  1  0
 19 21  1  0
 44 46  2  0
 43 47  1  0
 21 22  1  0
 47 48  2  0
  1  6  2  0
 47 49  1  0
 22 23  1  0
  4 50  1  0
  5  2  2  0
  3 51  1  0
 23 24  1  0
 13 52  1  0
  2  3  1  0
 12 53  2  0
M  END
> <Source_Id>
C11369

> <Synonyms>
Fluo-3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluo-3

> <Canonical_Smiles>
Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(ccc2N(CC(=O)O)CC(=O)O)C3=C4C=C(Cl)C(=O)C=C4Oc5cc(O)c(Cl)cc35)c1

> <MMDid>
8328

> <Molecular_Formula>
C36H30Cl2N2O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.11249842

$$$$

  SciTegic01210910582D

 29 29  0  0  1  0            999 V2000
    6.9600   -5.5652    0.0000 C   0  0  1  0  0  0
    7.6660   -5.1560    0.0000 C   0  0
    6.2534   -5.1560    0.0000 N   0  0
    6.9738   -6.5264    0.0000 C   0  0
    7.6660   -4.3411    0.0000 O   0  0
    5.5434   -5.5652    0.0000 C   0  0
    6.1906   -6.9811    0.0000 S   0  0
    4.8367   -5.1560    0.0000 C   0  0
    5.5434   -6.3794    0.0000 O   0  0
    6.1906   -7.7996    0.0000 C   0  0
    4.1344   -5.5652    0.0000 C   0  0
    3.4242   -5.1560    0.0000 C   0  0  1  0  0  0
    2.7177   -5.5652    0.0000 C   0  0
    3.4242   -4.3411    0.0000 N   0  0
    2.0152   -5.1560    0.0000 O   0  0
    2.7211   -6.3794    0.0000 O   0  0
    8.3759   -5.5657    0.0000 N   0  0
    9.0859   -5.1563    0.0000 C   0  0
    9.7916   -5.5660    0.0000 C   0  0
   10.5016   -5.1566    0.0000 O   0  0
    9.7914   -6.3809    0.0000 O   0  0
    5.4812   -8.2088    0.0000 C   0  0
    5.4812   -9.0273    0.0000 N   0  0
    4.8192   -9.5097    0.0000 C   0  0
    5.0723  -10.2873    0.0000 C   0  0
    5.8908  -10.2872    0.0000 C   0  0
    6.1440   -9.5097    0.0000 C   0  0
    4.0398   -9.2574    0.0000 O   0  0
    6.9218   -9.2577    0.0000 O   0  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
  2 17  1  0
  1  2  1  0
 17 18  1  0
  1  3  1  0
 18 19  1  0
  1  4  1  6
 19 20  2  0
  2  5  2  0
 19 21  1  0
  3  6  1  0
 10 22  1  0
  4  7  1  0
 22 23  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 11 12  1  0
 24 28  2  0
 12 13  1  1
 27 29  2  0
M  END
> <Source_Id>
C11370

> <Synonyms>
N-Ethylmaleimide-S-glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Ethylmaleimide-S-glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
8329

> <Molecular_Formula>
C16H22N4O8S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.115837

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   31.1837  -16.0016    0.0000 C   0  0
   31.1837  -17.4015    0.0000 C   0  0
   28.7602  -16.0016    0.0000 C   0  0
   29.9684  -15.3016    0.0000 C   0  0
   28.7602  -17.4015    0.0000 C   0  0
   29.9718  -18.0955    0.0000 C   0  0
   29.9765  -19.4919    0.0000 C   0  0
   28.7697  -20.1940    0.0000 C   0  0
   27.5581  -19.5000    0.0000 C   0  0
   27.5534  -18.1038    0.0000 C   0  0
   23.9196  -16.0153    0.0000 C   0  0
   22.7024  -15.3132    0.0000 O   0  0
   23.9079  -17.4080    0.0000 C   0  0
   25.1248  -15.3072    0.0000 C   0  0
   21.4912  -16.0153    0.0000 C   0  0
   25.1248  -18.1042    0.0000 C   0  0
   26.3361  -16.0036    0.0000 C   0  0
   20.2800  -15.3132    0.0000 C   0  0
   22.3807  -17.1504    0.0000 C   0  0
   20.6838  -17.1446    0.0000 C   0  0
   26.3361  -17.4080    0.0000 C   0  0
   19.0689  -16.0153    0.0000 O   0  0
   20.2800  -13.9146    0.0000 O   0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  1  0
 15 20  1  0
 16 21  2  0
 18 22  1  0
 18 23  2  0
 17 21  1  0
 21 10  1  0
M  END
> <Source_Id>
C11371
D05102

> <Synonyms>
Nafenopin
Nafenopin (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nafenopin

> <Canonical_Smiles>
CC(C)(Oc1ccc(cc1)C2CCCc3ccccc23)C(=O)O

> <MMDid>
8330

> <Molecular_Formula>
C20H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.156895

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   30.1700  -18.9000    0.0000 S   0  0
   31.2900  -19.7400    0.0000 C   0  0
   30.8700  -21.0700    0.0000 C   0  0
   29.4700  -21.0700    0.0000 C   0  0
   28.9800  -19.7400    0.0000 C   0  0
   27.7900  -19.0400    0.0000 N   0  0
   26.6000  -19.7400    0.0000 C   0  0
   27.7900  -17.6400    0.0000 C   0  0
   25.4100  -19.0400    0.0000 C   0  0
   24.1500  -19.7400    0.0000 C   0  0
   24.1500  -16.9400    0.0000 C   0  0
   25.4100  -17.6400    0.0000 C   0  0
   22.9600  -17.6400    0.0000 C   0  0
   22.9600  -19.0400    0.0000 C   0  0
   21.7700  -19.7400    0.0000 C   0  0
   20.5100  -19.0400    0.0000 N   0  0
   20.5100  -17.6400    0.0000 C   0  0
   21.7700  -16.9400    0.0000 N   0  0
   19.3200  -16.9400    0.0000 C   0  0
   21.7700  -21.1400    0.0000 O   0  0
   32.4800  -20.4400    0.0000 C   0  0
   33.6700  -19.7400    0.0000 N   0  0
   32.4800  -21.8400    0.0000 O   0  0
   34.9300  -20.4400    0.0000 C   0  0  1  0  0  0
   36.1200  -19.7400    0.0000 C   0  0
   34.9300  -21.8400    0.0000 C   0  0
   37.3100  -20.4400    0.0000 C   0  0
   36.1200  -22.5400    0.0000 O   0  0
   33.6700  -22.5400    0.0000 O   0  0
   38.5700  -19.8100    0.0000 C   0  0
   39.7600  -20.5100    0.0000 O   0  0
   38.5700  -18.4100    0.0000 O   0  0
 11 12  2  0
 12  9  1  0
  1  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 15 20  2  0
  3  4  1  0
  5  6  1  0
  4  5  2  0
  6  7  1  0
  6  8  1  0
  5  1  1  0
  7  9  1  0
  2  3  2  0
  9 10  2  0
 10 14  1  0
 13 11  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  1
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 21  2  1  0
M  END
> <Source_Id>
C11372

> <Synonyms>
ICI D1694
 ZD1694
 Tomudex
 Raltitrexed

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ICI D1694

> <Canonical_Smiles>
CN(Cc1ccc2N=C(C)NC(=O)c2c1)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
8331

> <Molecular_Formula>
C21H22N4O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.126007

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   10.3437   -4.4131    0.0000 S   0  0
   10.7839   -3.7085    0.0000 C   0  0
   10.2490   -3.0751    0.0000 C   0  0
    9.4809   -3.3877    0.0000 C   0  0
    9.5403   -4.2147    0.0000 C   0  0
    6.3665   -5.6116    0.0000 N   0  0
    7.1762   -5.4528    0.0000 C   0  0  2  0  0  0
    7.6711   -6.1096    0.0000 C   0  0
    8.4975   -6.1385    0.0000 N   0  0
    7.3910   -4.6522    0.0000 C   0  0
    9.0357   -5.5149    0.0000 C   0  0
    8.1477   -4.3200    0.0000 S   0  0
    8.8778   -4.7063    0.0000 C   0  0  2  0  0  0
    7.2724   -6.8282    0.0000 O   0  0
    8.8531   -6.8791    0.0000 C   0  0
    9.6745   -6.8987    0.0000 C   0  0
   10.1388   -6.2132    0.0000 O   0  0
   10.0309   -7.6413    0.0000 O   0  0
    5.8242   -4.9899    0.0000 C   0  0  1  0  0  0
    5.0146   -5.1487    0.0000 C   0  0
    4.4723   -4.5270    0.0000 C   0  0
    6.0915   -4.2094    0.0000 C   0  0
    6.9010   -4.0506    0.0000 O   0  0
    5.5492   -3.5877    0.0000 O   0  0
    3.6627   -4.6857    0.0000 C   0  0
    3.1251   -4.0642    0.0000 C   0  0
    2.3155   -4.2230    0.0000 C   0  0
    2.0482   -5.0035    0.0000 C   0  0
    2.5905   -5.6252    0.0000 C   0  0
    3.4001   -5.4664    0.0000 C   0  0
 11 13  1  0
 12 13  1  0
  8 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  5  1  6
  4  5  2  0
  6 19  1  0
  5  1  1  0
 19 20  1  0
  2  3  2  0
 20 21  1  0
  1  2  1  0
 19 22  1  1
  3  4  1  0
 22 23  2  0
 22 24  1  0
  7  6  1  1
 21 25  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <Source_Id>
C11373

> <Synonyms>
Temocaprilat
 RS 5139

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Temocaprilat

> <Canonical_Smiles>
OC(=O)CN1C[C@H](SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O)c3cccs3

> <MMDid>
8332

> <Molecular_Formula>
C21H24N2O5S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.112665

$$$$

  SciTegic01210910582D

 37 41  0  0  1  0            999 V2000
    9.1317   -6.5838    0.0000 C   0  0
    9.8482   -6.9927    0.0000 C   0  0
    9.8516   -7.8192    0.0000 C   0  0
    8.4185   -7.0014    0.0000 C   0  0
    8.4239   -7.8243    0.0000 C   0  0
    9.1422   -8.2301    0.0000 C   0  0
    9.1499   -9.0551    0.0000 C   0  0
    8.4393   -9.4742    0.0000 C   0  0
    7.7133   -8.2435    0.0000 C   0  0
    7.7242   -9.0663    0.0000 C   0  0
    7.0172   -9.4871    0.0000 N   0  0
    6.2991   -9.0851    0.0000 C   0  0
    6.2882   -8.2624    0.0000 N   0  0
    6.9953   -7.8415    0.0000 C   0  0
    9.1286   -5.7570    0.0000 C   0  0
    9.8385   -5.3369    0.0000 N   0  0
   10.5527   -5.7621    0.0000 C   0  0
   11.2733   -5.3566    0.0000 C   0  0
   11.2551   -7.0103    0.0000 C   0  0
   10.5435   -6.5889    0.0000 C   0  0
   11.9757   -6.6047    0.0000 C   0  0
   11.9820   -5.7733    0.0000 C   0  0
   12.7747   -5.5225    0.0000 C   0  0
   13.2581   -6.1988    0.0000 N   0  0
   12.7644   -6.8676    0.0000 C   0  0
    6.9918   -7.0131    0.0000 O   0  0
    5.5845   -9.4961    0.0000 C   0  0
   12.9734   -7.6684    0.0000 O   0  0
   13.9728   -5.7816    0.0000 C   0  0  1  0  0  0
   14.6901   -6.1919    0.0000 C   0  0
   13.9728   -4.9574    0.0000 C   0  0
   15.4039   -5.7781    0.0000 C   0  0
   14.6832   -4.5436    0.0000 O   0  0
   13.2556   -4.5471    0.0000 O   0  0
   16.1177   -6.1885    0.0000 C   0  0
   16.8315   -5.7747    0.0000 O   0  0
   16.1211   -7.0126    0.0000 O   0  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  9 10  2  0
 14 26  2  0
 10 11  1  0
 12 27  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  5  6  2  0
  1 15  1  0
  6  7  1  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
 25 28  2  0
  8 10  1  0
  9  5  1  0
  5  4  1  0
 17 18  2  0
 18 22  1  0
 21 19  1  0
 19 20  2  0
 20 17  1  0
 24 29  1  0
 29 30  1  0
 29 31  1  6
 30 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <Source_Id>
C11374

> <Synonyms>
GW1843
 1843U89

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW1843

> <Canonical_Smiles>
CC1=Nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(=O)O)C(=O)O)cc3c2C(=O)N1

> <MMDid>
8333

> <Molecular_Formula>
C27H24N4O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.169586

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    7.5294   -4.9633    0.0000 O   0  0
    6.7604   -5.3357    0.0000 C   0  0  2  0  0  0
    6.0604   -4.9322    0.0000 O   0  0
    6.7604   -6.1495    0.0000 C   0  0  1  0  0  0
    5.3535   -5.3357    0.0000 C   0  0  1  0  0  0
    6.0604   -6.5564    0.0000 C   0  0  2  0  0  0
    7.4639   -6.5564    0.0000 O   0  0
    5.3535   -6.1495    0.0000 C   0  0  2  0  0  0
    4.6501   -4.9322    0.0000 C   0  0
    6.0639   -7.3702    0.0000 O   0  0
    4.6501   -6.5598    0.0000 O   0  0
    4.6535   -4.1184    0.0000 O   0  0
    3.9466   -5.3357    0.0000 O   0  0
   13.1778   -5.8302    0.0000 C   0  0
   12.2190   -7.1684    0.0000 C   0  0
   13.5190   -6.5792    0.0000 C   0  0
   13.6804   -5.1305    0.0000 O   0  0
   13.0407   -7.2467    0.0000 C   0  0
   14.3400   -6.6154    0.0000 C   0  0
   13.3779   -7.9999    0.0000 C   0  0  2  0  0  0
   14.1945   -8.0619    0.0000 C   0  0
   12.5228   -7.9048    0.0000 C   0  0
   13.7371   -8.7796    0.0000 O   0  0
   14.5584   -8.8747    0.0000 O   0  0
   12.0125   -8.6033    0.0000 C   0  0
   11.8777   -6.4152    0.0000 C   0  0
   12.3558   -5.7446    0.0000 N   0  0
   11.8671   -5.0816    0.0000 C   0  0
   11.0905   -6.1668    0.0000 C   0  0
   11.0850   -5.3449    0.0000 C   0  0
   10.3726   -4.9429    0.0000 C   0  0
   10.3837   -6.5826    0.0000 N   0  0
    9.6713   -6.1806    0.0000 C   0  0
    9.6617   -5.3612    0.0000 C   0  0
    8.9516   -4.9562    0.0000 C   0  0
    8.2468   -5.3706    0.0000 C   0  0
    8.2522   -6.1899    0.0000 C   0  0
    8.9624   -6.5949    0.0000 C   0  0
   10.3652   -4.1179    0.0000 C   0  0
    9.6470   -3.7119    0.0000 C   0  0
   14.7207   -7.3473    0.0000 O   0  5
   14.7835   -5.9197    0.0000 O   0  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  9 13  2  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 26 27  1  0
 27 28  1  0
 28 30  1  0
 29 26  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 29 30  2  0
 30 31  1  0
 31 34  2  0
 33 32  2  0
 32 29  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  6
 20 23  1  1
 21 24  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 22 25  1  0
 16 18  2  0
 41 21  1  0
 27 14  1  0
 36  1  1  0
 31 39  1  0
 26 15  2  0
 39 40  1  0
  5  8  1  0
 19 42  1  0
M  CHG  1  41  -1
M  END
> <Source_Id>
C11375

> <Synonyms>
SN38 glucuronide carboxylate form

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SN38 glucuronide carboxylate form

> <Canonical_Smiles>
CCc1c2CN3C(=O)C(=C(C=C3c2nc4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc14)[C@@](O)(CC)C(=O)[O-])CO

> <MMDid>
8334

> <Molecular_Formula>
C28H29N2O12

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
585.171504

$$$$

  SciTegic01210910582D

 41 46  0  0  1  0            999 V2000
    5.7252   -3.7967    0.0000 O   0  0
    4.9562   -4.1691    0.0000 C   0  0  2  0  0  0
    4.2562   -3.7656    0.0000 O   0  0
    4.9562   -4.9829    0.0000 C   0  0  1  0  0  0
    3.5493   -4.1691    0.0000 C   0  0  1  0  0  0
    4.2562   -5.3898    0.0000 C   0  0  2  0  0  0
    5.6597   -5.3898    0.0000 O   0  0
    3.5493   -4.9829    0.0000 C   0  0  2  0  0  0
    2.8459   -3.7656    0.0000 C   0  0
    4.2597   -6.2036    0.0000 O   0  0
    2.8459   -5.3932    0.0000 O   0  0
    2.8493   -2.9518    0.0000 O   0  0
    2.1424   -4.1691    0.0000 O   0  0
   11.3736   -4.6636    0.0000 C   0  0
   10.4148   -6.0018    0.0000 C   0  0
   11.7148   -5.4126    0.0000 C   0  0
   11.8762   -3.9639    0.0000 O   0  0
   11.2365   -6.0801    0.0000 C   0  0
   12.5358   -5.4904    0.0000 C   0  0
   11.5737   -6.8333    0.0000 C   0  0  2  0  0  0
   12.8731   -6.2393    0.0000 O   0  0
   12.3903   -6.8953    0.0000 C   0  0
   10.7186   -6.7382    0.0000 C   0  0
   11.9329   -7.6130    0.0000 O   0  0
   12.7542   -7.7081    0.0000 O   0  0
   10.2083   -7.4367    0.0000 C   0  0
   10.0735   -5.2486    0.0000 C   0  0
   10.5516   -4.5780    0.0000 N   0  0
   10.0629   -3.9150    0.0000 C   0  0
    9.2863   -5.0002    0.0000 C   0  0
    9.2808   -4.1783    0.0000 C   0  0
    8.5684   -3.7763    0.0000 C   0  0
    8.5795   -5.4160    0.0000 N   0  0
    7.8671   -5.0140    0.0000 C   0  0
    7.8575   -4.1946    0.0000 C   0  0
    7.1474   -3.7896    0.0000 C   0  0
    6.4426   -4.2040    0.0000 C   0  0
    6.4480   -5.0233    0.0000 C   0  0
    7.1582   -5.4283    0.0000 C   0  0
    8.5610   -2.9513    0.0000 C   0  0
    7.8428   -2.5453    0.0000 C   0  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  9 13  2  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 30 27  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 30 31  2  0
 31 32  1  0
 32 35  2  0
 34 33  2  0
 33 30  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 20 24  1  1
 22 25  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 23 26  1  0
 16 18  2  0
 21 22  1  0
 28 14  1  0
 37  1  1  0
 32 40  1  0
 27 15  2  0
 40 41  1  0
M  END
> <Source_Id>
C11376

> <Synonyms>
SN38 glucuronide
 SN-38G

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SN38 glucuronide

> <Canonical_Smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)cc15)[C@@](O)(CC)C(=O)OC4

> <MMDid>
8335

> <Molecular_Formula>
C28H28N2O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.169313

$$$$

  SciTegic01210910582D

 63 63  0  0  0  0            999 V2000
   34.5674  -19.2841    0.0000 C   0  0
   35.7689  -18.5904    0.0000 C   0  0
   36.9702  -19.2841    0.0000 C   0  0
   38.1717  -18.5904    0.0000 C   0  0
   36.9702  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   28.3261  -18.5875    0.0000 C   0  0
   27.1154  -19.2936    0.0000 C   0  0
   28.3261  -17.1855    0.0000 C   0  0
   25.9106  -18.5875    0.0000 C   0  0
   27.1154  -20.6841    0.0000 O   0  0
   27.1154  -16.4839    0.0000 C   0  0
   29.5311  -16.4839    0.0000 C   0  0
   25.9106  -17.1855    0.0000 C   0  0
   24.7045  -19.2763    0.0000 O   0  0
   27.1154  -15.0991    0.0000 O   0  0
   24.7103  -16.4839    0.0000 O   0  0
   23.4995  -18.5760    0.0000 C   0  0
   24.7177  -15.1035    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
   29.7616  -19.2841    0.0000 C   0  0
   30.9631  -18.5904    0.0000 C   0  0
   32.1644  -19.2841    0.0000 C   0  0
   33.3660  -18.5904    0.0000 C   0  0
   32.1644  -20.6714    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 16 20  2  0
 18 21  1  0
 19 22  1  0
 16 18  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  2  0
 21 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  6 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 24 32  1  0
 31 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 29 37  1  0
 36 38  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 34 42  1  0
 41 43  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 39 47  1  0
 46 48  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 44 52  1  0
 51 53  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 49 57  1  0
 56 58  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 54 62  1  0
 61 63  1  0
 59 11  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   6   7   8   9  10  24  25  26  27  28  29  30  31  32  33
M  SAL   1 15  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
M  SAL   1 15  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
M  SBL   1  2  21  63
M  SPA   1  5   6   7   8   9  10
M  SMT   1 9
M  SDI   1  4   29.4000  -21.6300   29.4000  -17.7100
M  SDI   1  4   33.7400  -17.7100   33.7400  -21.6300
M  END
> <Source_Id>
C11378
HMDB01072
LMPR02010001
D01065

> <Synonyms>
Ubiquinone-10
 Ubidecarenone
Coenzyme Q10
LMPR02010001
Ubidecarenone (JP15/INN)
 Adelir (TN)

> <Source>
KEGG_Compound
HMDB
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Ubiquinone-10

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
8336

> <Molecular_Formula>
C59H90O4

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.68391

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   13.3541  -16.2583    0.0000 C   0  0
   13.3541  -17.0875    0.0000 C   0  0
   14.0745  -17.5000    0.0000 C   0  0
   14.0745  -15.8417    0.0000 C   0  0
   14.7907  -16.2583    0.0000 C   0  0
   14.7871  -17.0875    0.0000 C   0  0
   15.5040  -17.5030    0.0000 N   0  0
   16.2244  -17.0936    0.0000 C   0  0
   16.2279  -16.2644    0.0000 C   0  0
   15.5111  -15.8447    0.0000 C   0  0
   15.5083  -15.0167    0.0000 C   0  0  2  0  0  0
   16.2250  -14.6042    0.0000 C   0  0  1  0  0  0
   17.0940  -14.1119    0.0000 N   0  0
   17.0935  -13.3707    0.0000 C   0  0
   17.9838  -14.5824    0.0000 C   0  0
   16.6445  -13.5128    0.0000 C   0  0
   16.6480  -12.9293    0.0000 C   0  0  1  0  0  0
   17.5701  -13.9301    0.0000 C   0  0
   16.3376  -12.1630    0.0000 C   0  0
   15.8151  -14.0115    0.0000 C   0  0
   14.7934  -14.6049    0.0000 O   0  0
   16.8450  -11.5124    0.0000 C   0  0
 10 11  1  0
  1  2  1  0
 12 13  1  0
 11 12  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
 13 14  1  0
 13 15  1  0
 20 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  1  1
 16 17  1  0
 16 18  1  0
 12 20  1  6
  7  8  2  0
  8  9  1  0
 11 21  1  1
  9 10  2  0
 10  5  1  0
 19 22  2  0
M  END
> <Source_Id>
C11379

> <Synonyms>
Cinchonidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinchonidine

> <Canonical_Smiles>
O[C@@H]([C@@H]1CC2CCN1C[C@@H]2C=C)c3ccnc4ccccc34

> <MMDid>
8337

> <Molecular_Formula>
C19H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.173213

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    4.3458  -11.8958    0.0000 C   0  0
    4.3458  -12.7250    0.0000 C   0  0
    5.0662  -13.1375    0.0000 C   0  0
    5.7824  -12.7250    0.0000 C   0  0
    5.7824  -11.8958    0.0000 C   0  0
    5.0662  -11.4792    0.0000 C   0  0
    5.0672  -13.9667    0.0000 O   0  0
    3.6274  -13.1379    0.0000 O   0  0
    5.0672  -10.6500    0.0000 C   0  0
    5.7864  -10.2384    0.0000 C   0  0
    4.3491  -10.2366    0.0000 O   0  0
    2.9086  -12.7257    0.0000 C   0  0
  3  7  1  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  6  9  1  0
  4  5  2  0
  9 10  1  0
  5  6  1  0
  9 11  2  0
  6  1  2  0
  8 12  1  0
M  END
> <Source_Id>
C11380

> <Synonyms>
Apocynin
 Acetovanillone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apocynin

> <Canonical_Smiles>
COc1cc(ccc1O)C(=O)C

> <MMDid>
8338

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
    3.5366   -7.4777    0.0000 C   0  0  2  0  0  0
    4.2435   -7.0467    0.0000 C   0  0  1  0  0  0
    4.2642   -7.8708    0.0000 C   0  0
    2.8056   -7.0742    0.0000 C   0  0
    4.2263   -6.2156    0.0000 C   0  0
    4.9884   -8.2743    0.0000 C   0  0
    4.2780   -8.6984    0.0000 C   0  0
    2.7918   -6.2432    0.0000 C   0  0
    3.5022   -5.8191    0.0000 C   0  0
    3.4884   -4.9880    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  2  3  1  0
  8  9  2  0
M  END
> <Source_Id>
C11382
LMPR0102120021

> <Synonyms>
(+)-3-Carene
LMPR0102120021

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-3-Carene

> <Canonical_Smiles>
CC1=CC[C@@H]2[C@H](C1)C2(C)C

> <MMDid>
8339

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    4.0608  -12.7738    0.0000 C   0  0  2  0  0  0
    4.7732  -12.3617    0.0000 C   0  0
    3.3381  -12.3617    0.0000 C   0  0
    4.7732  -11.5411    0.0000 C   0  0
    3.3381  -11.5411    0.0000 C   0  0
    4.0608  -11.1255    0.0000 C   0  0
    5.4999  -11.1078    0.0000 O   0  0
    4.0608  -10.3049    0.0000 C   0  0
    4.0608  -13.6124    0.0000 C   0  0
    3.3787  -14.0245    0.0000 C   0  0
    4.7793  -14.0178    0.0000 C   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  6  8  1  0
  5  6  2  0
  1  9  1  1
  1  2  1  0
  9 10  2  0
  1  3  1  0
  9 11  1  0
M  END
> <Source_Id>
C11383
HMDB04487

> <Synonyms>
(+)-(S)-Carvone
 Carvol
 (+)-Carvone
 Carvone
(+)-(S)-Carvone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-(S)-Carvone

> <Canonical_Smiles>
CC(=C)[C@H]1CC=C(C)C(=O)C1

> <MMDid>
8340

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    5.7782  -12.2878    0.0000 C   0  0  1  0  0  0
    5.0610  -12.7051    0.0000 C   0  0
    6.4955  -12.7016    0.0000 C   0  0
    4.3472  -12.2947    0.0000 C   0  0
    7.2127  -12.2844    0.0000 C   0  0
    3.6334  -12.7085    0.0000 C   0  0
    7.9300  -12.6982    0.0000 O   0  0
    2.9162  -12.2982    0.0000 C   0  0
    2.1989  -12.7154    0.0000 C   0  0
    2.9162  -11.4671    0.0000 C   0  0
    5.7766  -11.4628    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  6
M  END
> <Source_Id>
C11384
LMPR0102010011

> <Synonyms>
(S)-(-)-Citronellal
 (S)-3,7-Dimethyloct-6-enal
LMPR0102010011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(S)-(-)-Citronellal

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)CC=O

> <MMDid>
8341

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    5.7691  -12.2871    0.0000 C   0  0  1  0  0  0
    5.0518  -12.7043    0.0000 C   0  0
    6.4829  -12.7043    0.0000 C   0  0
    4.3346  -12.2871    0.0000 C   0  0
    7.2001  -12.2871    0.0000 C   0  0
    3.6173  -12.7043    0.0000 C   0  0
    7.9174  -12.7043    0.0000 O   0  0
    2.9001  -12.2871    0.0000 C   0  0
    2.1898  -12.7043    0.0000 C   0  0
    2.9001  -11.4560    0.0000 C   0  0
    5.7700  -11.4621    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  6
M  END
> <Source_Id>
C11386
LMPR0102010012

> <Synonyms>
(-)-Citronellol
LMPR0102010012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Citronellol

> <Canonical_Smiles>
C[C@H](CCO)CCC=C(C)C

> <MMDid>
8342

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   25.2131  -18.3565    0.0000 C   0  0
   26.1146  -19.4296    0.0000 C   0  0  2  0  0  0
   27.3162  -20.1277    0.0000 C   0  0
   28.5347  -19.4296    0.0000 C   0  0
   24.8961  -20.1277    0.0000 C   0  0
   23.6874  -19.4296    0.0000 C   0  0
   22.4689  -20.1277    0.0000 C   0  0
   21.2504  -19.4296    0.0000 C   0  0
   20.0419  -20.1277    0.0000 C   0  0
   21.2462  -18.0264    0.0000 C   0  0
   27.0154  -18.3619    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  2 11  1  1
M  END
> <Source_Id>
C11388
LMPR0102010013

> <Synonyms>
(-)-Linalool
 (R)-(-)-Linalool
 (3R)-Linalool
LMPR0102010013

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Linalool

> <Canonical_Smiles>
CC(=CCC[C@@](C)(O)C=C)C

> <MMDid>
8343

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   27.2350  -20.1409    0.0000 C   0  0
   26.0527  -19.4633    0.0000 C   0  0  1  0  0  0
   24.8707  -20.1409    0.0000 C   0  0
   23.6886  -19.4633    0.0000 C   0  0
   22.5064  -20.1409    0.0000 C   0  0
   21.3241  -19.4633    0.0000 C   0  0
   20.1491  -20.1409    0.0000 C   0  0
   21.3241  -18.1010    0.0000 C   0  0
   28.4099  -19.4633    0.0000 C   0  0
   25.0596  -18.2295    0.0000 C   0  0
   26.7493  -18.2296    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  6  8  1  0
  4  5  1  0
  2  3  1  0
  1  9  2  0
  2 10  1  1
  5  6  2  0
  2 11  1  6
M  END
> <Source_Id>
C11389

> <Synonyms>
(+)-Linalool
 (S)-(+)-Linalool
 (3S)-Linalool

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Linalool

> <Canonical_Smiles>
CC(=CCC[C@](C)(O)C=C)C

> <MMDid>
8344

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    1.9747   -3.4934    0.0000 C   0  0  2  0  0  0
    2.7000   -3.0738    0.0000 C   0  0
    1.2681   -3.0738    0.0000 C   0  0
    2.7000   -2.2444    0.0000 C   0  0
    3.4025   -3.4831    0.0000 O   0  0
    1.2681   -2.2444    0.0000 C   0  0
    1.9747   -1.8345    0.0000 C   0  0  2  0  0  0
    1.9721   -4.3271    0.0000 C   0  0
    1.2482   -4.7417    0.0000 C   0  0
    2.6934   -4.7462    0.0000 C   0  0
    1.9722   -1.0056    0.0000 C   0  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  7  1  0
  1  8  1  1
  1  2  1  0
  8  9  1  0
  1  3  1  0
  8 10  1  0
  2  4  1  0
  7 11  1  6
M  END
> <Source_Id>
C11390

> <Synonyms>
(+)-Menthone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Menthone

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H](C)CC1=O

> <MMDid>
8345

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
    3.3792   -3.4422    0.0000 C   0  0  2  0  0  0
    4.0922   -3.0292    0.0000 C   0  0
    2.6626   -3.0292    0.0000 C   0  0
    4.0922   -2.2023    0.0000 C   0  0
    2.6626   -2.2023    0.0000 C   0  0
    3.3792   -1.7919    0.0000 C   0  0
    3.3792   -0.9651    0.0000 C   0  0
    3.3800   -4.2630    0.0000 C   0  0
    2.6661   -4.6794    0.0000 C   0  0
    4.0957   -4.6760    0.0000 C   0  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  6  7  1  0
  5  6  1  0
  1  8  1  1
  1  2  1  0
  1  3  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C11391

> <Synonyms>
(S)-(+)-alpha-Phellandrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-(+)-alpha-Phellandrene

> <Canonical_Smiles>
CC(C)[C@@H]1CC=C(C)C=C1

> <MMDid>
8346

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   15.6666  -15.9380    0.0000 C   0  0  2  0  0  0
   15.6666  -16.7656    0.0000 C   0  0
   14.9494  -15.5208    0.0000 C   0  0
   16.3873  -15.5208    0.0000 C   0  0
   16.3838  -17.1794    0.0000 C   0  0
   14.9459  -17.1760    0.0000 C   0  0
   14.9494  -14.6898    0.0000 C   0  0
   15.6666  -14.2794    0.0000 C   0  0
   16.3864  -14.6958    0.0000 C   0  0
   15.6686  -13.4544    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  7  8  1  0
  9  8  1  0
  4  9  1  0
  1  2  1  6
  8 10  2  0
M  END
> <Source_Id>
C11392

> <Synonyms>
(-)-beta-Phellandrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-beta-Phellandrene

> <Canonical_Smiles>
CC(C)[C@H]1CCC(=C)C=C1

> <MMDid>
8347

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    4.2458  -10.9699    0.0000 C   0  0  1  0  0  0
    3.5251  -10.5596    0.0000 C   0  0
    4.9630  -10.5596    0.0000 C   0  0
    3.5251   -9.7286    0.0000 C   0  0
    4.9630   -9.7286    0.0000 C   0  0
    4.2458   -9.3113    0.0000 C   0  0
    4.2458   -8.4837    0.0000 C   0  0
    4.2467  -11.7991    0.0000 C   0  0
    3.5286  -12.2182    0.0000 C   0  0
    4.9665  -12.2148    0.0000 C   0  0
    4.2424  -12.6251    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  5  6  2  0
  1  8  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C11393

> <Synonyms>
(-)-alpha-Terpineol
 (L)-alpha-Terpineol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-alpha-Terpineol

> <Canonical_Smiles>
CC1=CC[C@H](CC1)C(C)(C)O

> <MMDid>
8348

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    2.3833   -3.0833    0.0000 C   0  0
    2.3833   -3.9125    0.0000 C   0  0
    3.1037   -4.3292    0.0000 C   0  0  2  0  0  0
    3.8199   -3.9125    0.0000 C   0  0
    3.8199   -3.0833    0.0000 C   0  0  2  0  0  0
    3.1037   -2.6708    0.0000 C   0  0
    3.1047   -1.8417    0.0000 C   0  0
    4.5346   -2.6714    0.0000 O   0  0
    3.1047   -5.1583    0.0000 C   0  0
    2.3866   -5.5717    0.0000 C   0  0
    3.8239   -5.5699    0.0000 C   0  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  5  8  1  6
  2  3  1  0
  3  9  1  6
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11395
LMPR0102090030

> <Synonyms>
(4R,6R)-cis-Carveol
LMPR0102090030

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(4R,6R)-cis-Carveol

> <Canonical_Smiles>
CC(=C)[C@@H]1CC=C(C)[C@H](O)C1

> <MMDid>
8349

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    3.9750  -11.5375    0.0000 C   0  0
    3.9750  -12.3667    0.0000 C   0  0
    4.6954  -12.7833    0.0000 C   0  0  2  0  0  0
    5.4115  -12.3667    0.0000 C   0  0
    5.4115  -11.5375    0.0000 C   0  0  2  0  0  0
    4.6954  -11.1250    0.0000 C   0  0  2  0  0  0
    4.6964  -10.2958    0.0000 C   0  0
    6.1263  -11.1255    0.0000 O   0  0
    4.6964  -13.6125    0.0000 C   0  0
    3.9783  -14.0259    0.0000 C   0  0
    5.4156  -14.0241    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  1  2  1  0
  5  8  1  6
  2  3  1  0
  3  9  1  6
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11396
LMPR0102090031

> <Synonyms>
(1R,2R,4R)-Dihydrocarveol
LMPR0102090031

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1R,2R,4R)-Dihydrocarveol

> <Canonical_Smiles>
C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C

> <MMDid>
8350

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    1.0375   -4.6791    0.0000 C   0  0
    1.0375   -5.5083    0.0000 C   0  0
    1.7579   -5.9250    0.0000 C   0  0  2  0  0  0
    2.4741   -5.5083    0.0000 C   0  0
    2.4741   -4.6791    0.0000 C   0  0  1  0  0  0
    1.7579   -4.2666    0.0000 C   0  0  2  0  0  0
    1.7589   -6.7541    0.0000 C   0  0
    1.0408   -7.1675    0.0000 C   0  0
    2.4781   -7.1657    0.0000 C   0  0
    3.1883   -4.2663    0.0000 O   0  0
    1.7589   -3.4416    0.0000 C   0  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  7  1  6
  3  4  1  0
  7  8  1  0
  4  5  1  0
  7  9  2  0
  5 10  1  1
  5  6  1  0
  6 11  1  1
M  END
> <Source_Id>
C11397
LMPR0102090032

> <Synonyms>
(1R,2S,4R)-Neo-dihydrocarveol
LMPR0102090032

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1R,2S,4R)-Neo-dihydrocarveol

> <Canonical_Smiles>
C[C@@H]1CC[C@H](C[C@@H]1O)C(=C)C

> <MMDid>
8351

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    3.9791  -11.5375    0.0000 C   0  0
    3.9791  -12.3667    0.0000 C   0  0
    4.6995  -12.7834    0.0000 C   0  0  2  0  0  0
    5.4157  -12.3667    0.0000 C   0  0
    5.4157  -11.5375    0.0000 C   0  0
    4.6995  -11.1250    0.0000 C   0  0  2  0  0  0
    4.7005  -13.6125    0.0000 C   0  0
    3.9824  -14.0259    0.0000 C   0  0
    5.4197  -14.0241    0.0000 C   0  0
    6.1300  -11.1246    0.0000 O   0  0
    4.7006  -10.3000    0.0000 C   0  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  7  1  6
  3  4  1  0
  7  8  1  0
  4  5  1  0
  7  9  2  0
  5 10  2  0
  5  6  1  0
  6 11  1  1
M  END
> <Source_Id>
C11398
LMPR0102090033

> <Synonyms>
(1R,4R)-Dihydrocarvone
LMPR0102090033

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1R,4R)-Dihydrocarvone

> <Canonical_Smiles>
C[C@@H]1CC[C@H](CC1=O)C(=C)C

> <MMDid>
8352

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    1.4708   -5.8000    0.0000 C   0  0
    1.4708   -6.6292    0.0000 C   0  0
    2.1912   -7.0459    0.0000 C   0  0  2  0  0  0
    2.9074   -6.6292    0.0000 C   0  0
    2.9074   -5.8000    0.0000 C   0  0  1  0  0  0
    2.1912   -5.3875    0.0000 C   0  0  1  0  0  0
    2.1922   -7.8750    0.0000 C   0  0
    1.4741   -8.2884    0.0000 C   0  0
    2.9114   -8.2866    0.0000 C   0  0
    2.1922   -4.5625    0.0000 C   0  0
    3.6217   -5.3871    0.0000 O   0  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  7  1  6
  3  4  1  0
  7  8  1  0
  4  5  1  0
  7  9  2  0
  6 10  1  6
  5  6  1  0
  5 11  1  1
M  END
> <Source_Id>
C11399
LMPR0102090034

> <Synonyms>
(1S,2S,4R)-Iso-dihydrocarveol
LMPR0102090034

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,2S,4R)-Iso-dihydrocarveol

> <Canonical_Smiles>
C[C@H]1CC[C@H](C[C@@H]1O)C(=C)C

> <MMDid>
8353

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    2.3417   -3.7917    0.0000 C   0  0
    2.3417   -4.6208    0.0000 C   0  0
    3.0620   -5.0375    0.0000 C   0  0  2  0  0  0
    3.7782   -4.6208    0.0000 C   0  0
    3.7782   -3.7917    0.0000 C   0  0  2  0  0  0
    3.0620   -3.3792    0.0000 C   0  0  1  0  0  0
    3.0631   -2.5500    0.0000 C   0  0
    4.4930   -3.3797    0.0000 O   0  0
    3.0631   -5.8667    0.0000 C   0  0
    2.3449   -6.2801    0.0000 C   0  0
    3.7822   -6.2783    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  1  2  1  0
  5  8  1  6
  2  3  1  0
  3  9  1  6
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11400
LMPR0102090035

> <Synonyms>
(1S,2R,4R)-Neoiso-dihydrocarveol
LMPR0102090035

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,2R,4R)-Neoiso-dihydrocarveol

> <Canonical_Smiles>
C[C@H]1CC[C@H](C[C@H]1O)C(=C)C

> <MMDid>
8354

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    3.9791  -11.5375    0.0000 C   0  0
    3.9791  -12.3667    0.0000 C   0  0
    4.6995  -12.7834    0.0000 C   0  0  2  0  0  0
    5.4157  -12.3667    0.0000 C   0  0
    5.4157  -11.5375    0.0000 C   0  0
    4.6995  -11.1250    0.0000 C   0  0  1  0  0  0
    4.7005  -13.6125    0.0000 C   0  0
    3.9824  -14.0259    0.0000 C   0  0
    5.4197  -14.0241    0.0000 C   0  0
    4.7006  -10.3000    0.0000 C   0  0
    6.1300  -11.1246    0.0000 O   0  0
  6  1  1  0
  1  2  1  0
  2  3  1  0
  3  7  1  6
  3  4  1  0
  7  8  1  0
  4  5  1  0
  7  9  2  0
  6 10  1  6
  5  6  1  0
  5 11  2  0
M  END
> <Source_Id>
C11401
LMPR0102090036

> <Synonyms>
(1S,4R)-Iso-dihydrocarvone
LMPR0102090036

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,4R)-Iso-dihydrocarvone

> <Canonical_Smiles>
C[C@H]1CC[C@H](CC1=O)C(=C)C

> <MMDid>
8355

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    2.9167   -4.6990    0.0000 C   0  0
    3.4226   -4.0488    0.0000 C   0  0  2  0  0  0
    4.2535   -4.0328    0.0000 O   0  0
    3.1198   -5.5058    0.0000 C   0  0
    4.7860   -4.6647    0.0000 C   0  0
    3.8753   -5.8539    0.0000 C   0  0  2  0  0  0
    4.6114   -5.4749    0.0000 C   0  0
    3.0515   -3.3078    0.0000 C   0  0
    3.8926   -6.6829    0.0000 C   0  0
    5.5907   -4.4654    0.0000 O   0  0
    3.1827   -7.1102    0.0000 C   0  0
    4.6155   -7.0803    0.0000 C   0  0
  1  2  1  0
  5  7  1  0
  6  7  1  0
  1  4  1  0
  2  8  1  1
  6  9  1  6
  3  5  1  0
  5 10  2  0
  2  3  1  0
  9 11  1  0
  4  6  1  0
  9 12  2  0
M  END
> <Source_Id>
C11402

> <Synonyms>
(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone

> <Canonical_Smiles>
C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C

> <MMDid>
8356

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    3.9308   -2.2071    0.0000 C   0  0  2  0  0  0
    4.7561   -2.1990    0.0000 C   0  0
    5.2844   -2.8386    0.0000 O   0  0
    3.4233   -2.8599    0.0000 C   0  0
    5.1148   -3.6488    0.0000 C   0  0
    3.6179   -3.6672    0.0000 C   0  0
    4.3720   -4.0177    0.0000 C   0  0  1  0  0  0
    3.5646   -1.4637    0.0000 C   0  0
    5.1096   -1.4474    0.0000 O   0  0
    4.3827   -4.8468    0.0000 C   0  0
    3.6694   -5.2685    0.0000 C   0  0
    5.1066   -5.2500    0.0000 C   0  0
  1  2  1  0
  5  7  1  0
  6  7  1  0
  1  4  1  0
  1  8  1  6
  2  9  2  0
  3  5  1  0
  7 10  1  6
  2  3  1  0
 10 11  1  0
  4  6  1  0
 10 12  2  0
M  END
> <Source_Id>
C11403

> <Synonyms>
(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone

> <Canonical_Smiles>
C[C@H]1CC[C@H](COC1=O)C(=C)C

> <MMDid>
8357

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    4.0645  -11.1500    0.0000 C   0  0
    4.7664  -10.7458    0.0000 O   0  0
    3.3583  -10.7458    0.0000 C   0  0
    3.3583  -11.5583    0.0000 C   0  0
    3.3583  -12.3750    0.0000 C   0  0
    4.0703  -12.7750    0.0000 C   0  0  2  0  0  0
    4.7741  -12.3750    0.0000 C   0  0
    4.7761  -11.5591    0.0000 C   0  0
    4.0714  -13.5917    0.0000 C   0  0
    3.3616  -14.0092    0.0000 C   0  0
    4.7781  -14.0074    0.0000 C   0  0
    5.4832  -11.1442    0.0000 O   0  0
    5.6322  -12.0137    0.0000 O   0  5
  1  3  1  0
  1  2  1  0
  4  1  1  0
  4  5  1  0
  6  9  1  6
  5  6  1  0
  9 10  1  0
  6  7  1  0
  9 11  2  0
  7  8  1  0
  8 12  2  0
  8 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C11404

> <Synonyms>
(3R)-6-Hydroxy-3-isopropenyl-heptanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3R)-6-Hydroxy-3-isopropenyl-heptanoate

> <Canonical_Smiles>
CC(O)CC[C@H](CC(=O)[O-])C(=C)C

> <MMDid>
8358

> <Molecular_Formula>
C10H17O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
185.117221

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    4.7782  -11.3792    0.0000 C   0  0
    5.4594  -11.8500    0.0000 O   0  5
    4.0644  -10.9667    0.0000 C   0  0
    3.3458  -10.5501    0.0000 C   0  0
    4.7831  -10.5501    0.0000 O   0  0
    3.3458  -11.3792    0.0000 C   0  0
    3.3458  -12.2042    0.0000 C   0  0
    4.0621  -12.6167    0.0000 C   0  0  2  0  0  0
    4.7782  -12.2042    0.0000 C   0  0
    5.4927  -10.9667    0.0000 O   0  0
    4.0631  -13.4417    0.0000 C   0  0
    3.3491  -13.8551    0.0000 C   0  0
    4.7822  -13.8533    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  1 10  2  0
  8  9  1  0
  8 11  1  6
  9  1  1  0
 11 12  1  0
 11 13  2  0
  6  3  1  0
M  CHG  1   2  -1
M  END
> <Source_Id>
C11405

> <Synonyms>
(3R)-3-Isopropenyl-6-oxoheptanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3R)-3-Isopropenyl-6-oxoheptanoate

> <Canonical_Smiles>
CC(=O)CC[C@H](CC(=O)[O-])C(=C)C

> <MMDid>
8359

> <Molecular_Formula>
C10H15O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
183.101571

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    5.4748  -11.1458    0.0000 C   0  0
    6.1767  -10.7375    0.0000 O   0  0
    3.8625  -11.5500    0.0000 C   0  0
    4.5686  -11.1458    0.0000 C   0  0
    4.5686  -10.3333    0.0000 C   0  0
    3.8625  -12.3625    0.0000 C   0  0
    4.5686  -12.7708    0.0000 C   0  0  1  0  0  0
    5.9767  -12.7708    0.0000 O   0  0
    4.5686  -13.5833    0.0000 C   0  0
    3.8625  -13.9875    0.0000 C   0  0
    5.2706  -13.9875    0.0000 C   0  0
    5.2706  -12.3625    0.0000 C   0  0
    5.9633  -11.8802    0.0000 O   0  5
  6  7  1  0
  7 12  1  0
  4  1  1  0
 12  8  1  0
  7  9  1  6
  4  5  1  0
  9 10  1  0
  1  2  2  0
  9 11  2  0
  3  6  1  0
  3  4  1  0
  1 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C11406

> <Synonyms>
(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate

> <Canonical_Smiles>
CC(CC[C@H](CO)C(=C)C)C(=O)[O-]

> <MMDid>
8360

> <Molecular_Formula>
C10H17O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
185.117221

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
    9.0733  -16.2100    0.0000 C   0  0
    9.0682  -17.0273    0.0000 C   0  0
    8.3643  -15.8093    0.0000 O   0  0
    9.7905  -15.8066    0.0000 C   0  0
    9.7961  -14.9899    0.0000 C   0  0
    9.0868  -14.5768    0.0000 C   0  0  1  0  0  0
    9.0914  -13.7601    0.0000 C   0  0
    9.8040  -13.3557    0.0000 C   0  0
    8.3834  -13.3478    0.0000 C   0  0
    2.9707  -10.2408    0.0000 N   0  0
    2.6603  -11.5568    0.0000 C   0  0  2  0  0  0
    1.6437  -10.2408    0.0000 C   0  0
    2.9741   -9.4773    0.0000 C   0  0
    2.0272  -11.1043    0.0000 O   0  0
    2.4244  -12.2679    0.0000 C   0  0  1  0  0  0
    1.6437   -9.4773    0.0000 C   0  0
    0.9767  -10.6269    0.0000 N   0  0
    2.3107   -9.0904    0.0000 N   0  0
    1.4126  -11.5464    0.0000 C   0  0  1  0  0  0
    1.6506  -12.2679    0.0000 C   0  0  1  0  0  0
    2.8700  -12.8795    0.0000 O   0  0
    0.9767   -9.0973    0.0000 C   0  0
    0.3243  -10.2408    0.0000 C   0  0
    0.7043  -11.3215    0.0000 C   0  0
    1.2636  -12.8141    0.0000 O   0  0
    0.3243   -9.4773    0.0000 N   0  0
    0.9767   -8.3336    0.0000 N   0  0
   -0.3316  -11.8161    0.0000 O   0  0
    0.4588  -12.8072    0.0000 P   0  0
   -1.5448  -11.8298    0.0000 P   0  0
    0.5181  -12.0851    0.0000 O   0  0
   -0.2798  -12.8245    0.0000 O   0  0
    0.4519  -13.5707    0.0000 O   0  0
   -1.5448  -13.4328    0.0000 O   0  0
   -1.5379  -11.0629    0.0000 O   0  0
   -2.3008  -11.8161    0.0000 O   0  0
   -1.5414  -14.9721    0.0000 P   0  0
   -0.7502  -14.9549    0.0000 O   0  0
   -1.5517  -15.8709    0.0000 O   0  0
   -2.2973  -14.9583    0.0000 O   0  0
   -0.0971  -14.5825    0.0000 C   0  0
    0.5629  -14.9549    0.0000 C   0  0
    1.2153  -14.5825    0.0000 C   0  0
    0.5526  -15.6363    0.0000 C   0  0
    0.5457  -14.1741    0.0000 C   0  0
    1.8796  -14.9549    0.0000 C   0  0
    1.2153  -13.8224    0.0000 O   0  0
    2.5278  -14.5825    0.0000 N   0  0
    1.8796  -15.7191    0.0000 O   0  0
    3.1845  -14.9549    0.0000 C   0  0
    3.8445  -14.5825    0.0000 C   0  0
    4.4970  -14.9549    0.0000 C   0  0
    5.1578  -14.5825    0.0000 N   0  0
    4.4970  -15.7191    0.0000 O   0  0
    5.8095  -14.9549    0.0000 C   0  0
    6.4703  -14.5791    0.0000 C   0  0
    7.1227  -14.9549    0.0000 S   0  0
    7.7744  -14.5780    0.0000 C   0  0
    8.4351  -14.9538    0.0000 C   0  0
    7.7738  -13.8208    0.0000 O   0  0
  7  8  1  0
  7  9  2  0
  4  1  1  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  1  6
 16 22  1  0
 17 23  2  0
 19 24  1  1
 20 25  1  6
 22 26  2  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  2  0
 30 34  1  0
 30 35  1  0
 30 36  2  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  1  0
 46 48  1  0
 46 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 16 18  1  0
 19 20  1  0
 23 26  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 11 10  1  1
 59  6  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
M  END
> <Source_Id>
C11407

> <Synonyms>
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA

> <Canonical_Smiles>
CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(=C)C

> <MMDid>
8361

> <Molecular_Formula>
C31H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.214595

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    3.9750  -11.5375    0.0000 C   0  0
    3.9750  -12.3667    0.0000 C   0  0
    4.6954  -12.7833    0.0000 C   0  0  1  0  0  0
    5.4074  -12.3667    0.0000 C   0  0
    5.4074  -11.5375    0.0000 C   0  0  1  0  0  0
    4.6954  -11.1250    0.0000 C   0  0
    4.6964  -10.2958    0.0000 C   0  0
    6.1263  -11.1255    0.0000 O   0  0
    4.6964  -13.6125    0.0000 C   0  0
    3.9783  -14.0259    0.0000 C   0  0
    5.4114  -14.0241    0.0000 C   0  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  5  8  1  1
  2  3  1  0
  3  9  1  1
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11408

> <Synonyms>
(4S,6S)-cis-Carveol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4S,6S)-cis-Carveol

> <Canonical_Smiles>
CC(=C)[C@H]1CC=C(C)[C@@H](O)C1

> <MMDid>
8362

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.5458   -4.6708    0.0000 C   0  0
    0.5458   -5.5000    0.0000 C   0  0
    1.2662   -5.9167    0.0000 C   0  0  1  0  0  0
    1.9824   -5.5000    0.0000 C   0  0
    1.9824   -4.6708    0.0000 C   0  0  2  0  0  0
    1.2662   -4.2583    0.0000 C   0  0
    1.2672   -3.4292    0.0000 C   0  0
    2.6971   -4.2589    0.0000 O   0  0
    1.2672   -6.7458    0.0000 C   0  0
    0.5491   -7.1592    0.0000 C   0  0
    1.9864   -7.1574    0.0000 C   0  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  5  8  1  6
  2  3  1  0
  3  9  1  1
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11409
C11409

> <Synonyms>
(+)-trans-Carveol
 (4S,6R)-trans-Carveol
(+)-trans-Carveol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-trans-Carveol

> <Canonical_Smiles>
CC(=C)[C@H]1CC=C(C)[C@H](O)C1

> <MMDid>
8363

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    1.3000   -3.2917    0.0000 C   0  0
    1.3000   -4.1208    0.0000 C   0  0
    2.0204   -4.5375    0.0000 C   0  0  1  0  0  0
    2.7365   -4.1208    0.0000 C   0  0
    2.7365   -3.2917    0.0000 C   0  0  1  0  0  0
    2.0204   -2.8792    0.0000 C   0  0  2  0  0  0
    2.0214   -2.0500    0.0000 C   0  0
    3.4513   -2.8797    0.0000 O   0  0
    2.0214   -5.3667    0.0000 C   0  0
    1.3033   -5.7801    0.0000 C   0  0
    2.7406   -5.7783    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  1  2  1  0
  5  8  1  1
  2  3  1  0
  3  9  1  1
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11410

> <Synonyms>
(1R,2S,4S)- Neoiso-dihydrocarveol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R,2S,4S)- Neoiso-dihydrocarveol

> <Canonical_Smiles>
C[C@@H]1CC[C@@H](C[C@@H]1O)C(=C)C

> <MMDid>
8364

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    3.9750  -11.5375    0.0000 C   0  0
    3.9750  -12.3667    0.0000 C   0  0
    4.6954  -12.7833    0.0000 C   0  0  1  0  0  0
    5.4115  -12.3667    0.0000 C   0  0
    5.4115  -11.5375    0.0000 C   0  0  2  0  0  0
    4.6954  -11.1250    0.0000 C   0  0  2  0  0  0
    4.6964  -10.2958    0.0000 C   0  0
    4.6964  -13.6125    0.0000 C   0  0
    3.9783  -14.0259    0.0000 C   0  0
    5.4156  -14.0241    0.0000 C   0  0
    6.1263  -11.1255    0.0000 O   0  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  8  9  1  0
  3  4  1  0
  8 10  2  0
  4  5  1  0
  5 11  1  6
M  END
> <Source_Id>
C11411

> <Synonyms>
(1R,2R,4S)-Iso-dihydrocarveol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R,2R,4S)-Iso-dihydrocarveol

> <Canonical_Smiles>
C[C@@H]1CC[C@@H](C[C@H]1O)C(=C)C

> <MMDid>
8365

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    1.7167   -4.2958    0.0000 C   0  0
    1.7167   -5.1250    0.0000 C   0  0
    2.4370   -5.5417    0.0000 C   0  0  1  0  0  0
    3.1532   -5.1250    0.0000 C   0  0
    3.1532   -4.2958    0.0000 C   0  0
    2.4370   -3.8833    0.0000 C   0  0  2  0  0  0
    3.8680   -3.8839    0.0000 O   0  0
    2.4381   -3.0542    0.0000 C   0  0
    2.4381   -6.3708    0.0000 C   0  0
    1.7199   -6.7842    0.0000 C   0  0
    3.1572   -6.7824    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  1  2  1  0
  6  8  1  1
  2  3  1  0
  3  9  1  1
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11412
LMPR0102090037

> <Synonyms>
(1R,4S)-Iso-dihydrocarvone
LMPR0102090037

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1R,4S)-Iso-dihydrocarvone

> <Canonical_Smiles>
C[C@@H]1CC[C@@H](CC1=O)C(=C)C

> <MMDid>
8366

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   -0.2458   -5.2542    0.0000 C   0  0
   -0.2458   -6.0833    0.0000 C   0  0
    0.4745   -6.5000    0.0000 C   0  0  1  0  0  0
    1.1907   -6.0833    0.0000 C   0  0
    1.1907   -5.2542    0.0000 C   0  0  1  0  0  0
    0.4745   -4.8417    0.0000 C   0  0  1  0  0  0
    1.9055   -4.8422    0.0000 O   0  0
    0.4756   -7.3292    0.0000 C   0  0
    0.4756   -4.0125    0.0000 C   0  0
   -0.2426   -7.7426    0.0000 C   0  0
    1.1947   -7.7408    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  6  9  1  6
  3  4  1  0
  8 10  1  0
  4  5  1  0
  8 11  2  0
M  END
> <Source_Id>
C11413
LMPR0102090038

> <Synonyms>
(1S,2S,4S)-Dihydrocarveol
LMPR0102090038

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,2S,4S)-Dihydrocarveol

> <Canonical_Smiles>
C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C

> <MMDid>
8367

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    4.7887  -10.7378    0.0000 C   0  0  1  0  0  0
    5.6140  -10.7372    0.0000 O   0  0
    6.1364  -11.3816    0.0000 C   0  0
    4.2751  -11.3859    0.0000 C   0  0
    5.9594  -12.1903    0.0000 C   0  0
    4.4624  -12.1949    0.0000 C   0  0
    5.2132  -12.5523    0.0000 C   0  0  2  0  0  0
    4.4293   -9.9910    0.0000 C   0  0
    6.9438  -11.1933    0.0000 O   0  0
    5.2163  -13.3815    0.0000 C   0  0
    4.4992  -13.7967    0.0000 C   0  0
    5.9365  -13.7913    0.0000 C   0  0
  1  2  1  0
  5  7  1  0
  6  7  1  0
  1  4  1  0
  1  8  1  1
  3  9  2  0
  3  5  1  0
  7 10  1  1
  2  3  1  0
 10 11  1  0
  4  6  1  0
 10 12  2  0
M  END
> <Source_Id>
C11414

> <Synonyms>
(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone

> <Canonical_Smiles>
C[C@@H]1CC[C@@H](CC(=O)O1)C(=C)C

> <MMDid>
8368

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.6292   -3.9167    0.0000 C   0  0
    0.6292   -4.7458    0.0000 C   0  0
    1.3495   -5.1625    0.0000 C   0  0  1  0  0  0
    2.0657   -4.7458    0.0000 C   0  0
    2.0657   -3.9167    0.0000 C   0  0
    1.3495   -3.5042    0.0000 C   0  0  1  0  0  0
    1.3506   -5.9917    0.0000 C   0  0
    2.7805   -3.5047    0.0000 O   0  0
    1.3506   -2.6750    0.0000 C   0  0
    0.6324   -6.4051    0.0000 C   0  0
    2.0697   -6.4033    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  3  7  1  1
  1  2  1  0
  5  8  2  0
  2  3  1  0
  6  9  1  6
  3  4  1  0
  7 10  1  0
  4  5  1  0
  7 11  2  0
M  END
> <Source_Id>
C11415
LMPR0102090039

> <Synonyms>
(1S,4S)-Dihydrocarvone
LMPR0102090039

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,4S)-Dihydrocarvone

> <Canonical_Smiles>
C[C@H]1CC[C@@H](CC1=O)C(=C)C

> <MMDid>
8369

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    0.4208   -2.7500    0.0000 C   0  0
    0.4208   -3.5792    0.0000 C   0  0
    1.1412   -3.9958    0.0000 C   0  0  1  0  0  0
    1.8574   -3.5792    0.0000 C   0  0
    1.8574   -2.7500    0.0000 C   0  0  2  0  0  0
    1.1412   -2.3375    0.0000 C   0  0  1  0  0  0
    1.1422   -1.5083    0.0000 C   0  0
    2.5721   -2.3380    0.0000 O   0  0
    1.1422   -4.8250    0.0000 C   0  0
    0.4241   -5.2384    0.0000 C   0  0
    1.8614   -5.2366    0.0000 C   0  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  1  2  1  0
  5  8  1  6
  2  3  1  0
  3  9  1  1
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C11416
LMPR0102090040

> <Synonyms>
(1S,2R,4S)-Neo-dihydrocarveol
LMPR0102090040

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,2R,4S)-Neo-dihydrocarveol

> <Canonical_Smiles>
C[C@H]1CC[C@@H](C[C@H]1O)C(=C)C

> <MMDid>
8370

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    3.8395  -10.9625    0.0000 C   0  0
    4.5414  -10.5625    0.0000 O   0  0
    3.1375  -11.3708    0.0000 C   0  0
    3.1375  -12.1833    0.0000 C   0  0
    3.8453  -12.5792    0.0000 C   0  0  1  0  0  0
    4.5491  -12.1833    0.0000 C   0  0
    4.5511  -11.3716    0.0000 C   0  0
    5.2540  -10.9567    0.0000 O   0  0
    5.4030  -11.8220    0.0000 O   0  5
    3.1333  -10.5583    0.0000 C   0  0
    3.8464  -13.3959    0.0000 C   0  0
    3.1408  -13.8092    0.0000 C   0  0
    4.5628  -13.8008    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  5 11  1  1
  1  2  1  0
 11 12  1  0
  3  1  1  0
 11 13  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C11417

> <Synonyms>
(3S)-6-Hydroxy-3-isopropenyl-heptanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-6-Hydroxy-3-isopropenyl-heptanoate

> <Canonical_Smiles>
CC(O)CC[C@@H](CC(=O)[O-])C(=C)C

> <MMDid>
8371

> <Molecular_Formula>
C10H17O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
185.117221

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    2.0725   -4.2571    0.0000 C   0  0  2  0  0  0
    2.8978   -4.2490    0.0000 C   0  0
    3.4261   -4.8886    0.0000 O   0  0
    1.5650   -4.9099    0.0000 C   0  0
    3.2565   -5.6988    0.0000 C   0  0
    1.7596   -5.7172    0.0000 C   0  0
    2.5137   -6.0677    0.0000 C   0  0  2  0  0  0
    1.7063   -3.5137    0.0000 C   0  0
    3.2513   -3.4974    0.0000 O   0  0
    2.5244   -6.8968    0.0000 C   0  0
    1.8111   -7.3185    0.0000 C   0  0
    3.2436   -7.3010    0.0000 C   0  0
  6  7  1  0
  1  4  1  0
  1  8  1  6
  2  9  2  0
  3  5  1  0
  2  3  1  0
  4  6  1  0
  7 10  1  1
  1  2  1  0
 10 11  1  0
  5  7  1  0
 10 12  2  0
M  END
> <Source_Id>
C11418

> <Synonyms>
(3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone

> <Canonical_Smiles>
C[C@H]1CC[C@@H](COC1=O)C(=C)C

> <MMDid>
8372

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    0.7615   -0.9917    0.0000 C   0  0
    1.4427   -1.4625    0.0000 O   0  5
    0.0477   -0.5792    0.0000 C   0  0
   -0.6709   -0.1626    0.0000 C   0  0
    0.7664   -0.1626    0.0000 O   0  0
   -0.6709   -0.9917    0.0000 C   0  0
   -0.6709   -1.8167    0.0000 C   0  0
    0.0454   -2.2292    0.0000 C   0  0  1  0  0  0
    0.7615   -1.8167    0.0000 C   0  0
    1.4760   -0.5792    0.0000 O   0  0
    0.0464   -3.0542    0.0000 C   0  0
   -0.6676   -3.4676    0.0000 C   0  0
    0.7655   -3.4658    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  1 10  2  0
  8  9  1  0
  8 11  1  1
  9  1  1  0
 11 12  1  0
 11 13  2  0
  6  3  1  0
M  CHG  1   2  -1
M  END
> <Source_Id>
C11419

> <Synonyms>
(3S)-3-Isopropenyl-6-oxoheptanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-3-Isopropenyl-6-oxoheptanoate

> <Canonical_Smiles>
CC(=O)CC[C@@H](CC(=O)[O-])C(=C)C

> <MMDid>
8373

> <Molecular_Formula>
C10H15O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
183.101571

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    4.8290  -11.1500    0.0000 C   0  0
    5.5309  -10.7417    0.0000 O   0  0
    3.2167  -11.5542    0.0000 C   0  0
    3.9228  -11.1500    0.0000 C   0  0
    3.9228  -10.3375    0.0000 C   0  0
    3.2167  -12.3667    0.0000 C   0  0
    3.9228  -12.7750    0.0000 C   0  0  1  0  0  0
    5.3309  -12.7750    0.0000 O   0  0
    4.6248  -12.3667    0.0000 C   0  0
    5.3175  -11.8844    0.0000 O   0  5
    3.9228  -13.5875    0.0000 C   0  0
    3.2167  -13.9917    0.0000 C   0  0
    4.6365  -14.0013    0.0000 C   0  0
  4  1  1  0
  9  8  1  0
  4  5  1  0
  1  2  2  0
  3  6  1  0
  3  4  1  0
  1 10  1  0
  7 11  1  1
  6  7  1  0
 11 12  1  0
  7  9  1  0
 11 13  2  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C11420

> <Synonyms>
(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate

> <Canonical_Smiles>
CC(CC[C@@H](CO)C(=C)C)C(=O)[O-]

> <MMDid>
8374

> <Molecular_Formula>
C10H17O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
185.117221

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   10.3316   -6.0975    0.0000 C   0  0
   10.3265   -6.9148    0.0000 C   0  0
    9.6226   -5.6968    0.0000 O   0  0
   11.0488   -5.6941    0.0000 C   0  0
   11.0544   -4.8774    0.0000 C   0  0
   10.3451   -4.4643    0.0000 C   0  0  2  0  0  0
   10.3497   -3.6476    0.0000 C   0  0
   11.0623   -3.2432    0.0000 C   0  0
    9.6417   -3.2353    0.0000 C   0  0
    4.2290   -0.1283    0.0000 N   0  0
    3.9186   -1.4443    0.0000 C   0  0  2  0  0  0
    2.9020   -0.1283    0.0000 C   0  0
    4.2324    0.6352    0.0000 C   0  0
    3.2855   -0.9918    0.0000 O   0  0
    3.6827   -2.1554    0.0000 C   0  0  1  0  0  0
    2.9020    0.6352    0.0000 C   0  0
    2.2350   -0.5144    0.0000 N   0  0
    3.5690    1.0221    0.0000 N   0  0
    2.6709   -1.4339    0.0000 C   0  0  1  0  0  0
    2.9089   -2.1554    0.0000 C   0  0  1  0  0  0
    4.1283   -2.7670    0.0000 O   0  0
    2.2350    1.0152    0.0000 C   0  0
    1.5826   -0.1283    0.0000 C   0  0
    1.9626   -1.2090    0.0000 C   0  0
    2.5219   -2.7016    0.0000 O   0  0
    1.5826    0.6352    0.0000 N   0  0
    2.2350    1.7789    0.0000 N   0  0
    0.9267   -1.7036    0.0000 O   0  0
    1.7171   -2.6947    0.0000 P   0  0
   -0.2865   -1.7173    0.0000 P   0  0
    1.7764   -1.9726    0.0000 O   0  0
    0.9785   -2.7120    0.0000 O   0  0
    1.7102   -3.4582    0.0000 O   0  0
   -0.2865   -3.3203    0.0000 O   0  0
   -0.2796   -0.9504    0.0000 O   0  0
   -1.0425   -1.7036    0.0000 O   0  0
   -0.2831   -4.8596    0.0000 P   0  0
    0.5081   -4.8424    0.0000 O   0  0
   -0.2934   -5.7584    0.0000 O   0  0
   -1.0390   -4.8458    0.0000 O   0  0
    1.1612   -4.4700    0.0000 C   0  0
    1.8212   -4.8424    0.0000 C   0  0
    2.4736   -4.4700    0.0000 C   0  0
    1.8109   -5.5238    0.0000 C   0  0
    1.8040   -4.0616    0.0000 C   0  0
    3.1379   -4.8424    0.0000 C   0  0
    2.4736   -3.7099    0.0000 O   0  0
    3.7861   -4.4700    0.0000 N   0  0
    3.1379   -5.6066    0.0000 O   0  0
    4.4428   -4.8424    0.0000 C   0  0
    5.1028   -4.4700    0.0000 C   0  0
    5.7553   -4.8424    0.0000 C   0  0
    6.4161   -4.4700    0.0000 N   0  0
    5.7553   -5.6066    0.0000 O   0  0
    7.0678   -4.8424    0.0000 C   0  0
    7.7286   -4.4666    0.0000 C   0  0
    8.3810   -4.8424    0.0000 S   0  0
    9.0327   -4.4655    0.0000 C   0  0
    9.6934   -4.8413    0.0000 C   0  0
    9.0321   -3.7083    0.0000 O   0  0
  7  8  1  0
  7  9  2  0
  4  1  1  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  1  6
 16 22  1  0
 17 23  2  0
 19 24  1  1
 20 25  1  6
 22 26  2  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  2  0
 30 34  1  0
 30 35  1  0
 30 36  2  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 43 46  1  0
 43 47  1  0
 46 48  1  0
 46 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 16 18  1  0
 19 20  1  0
 23 26  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 11 10  1  1
 59  6  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
M  END
> <Source_Id>
C11421

> <Synonyms>
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA

> <Canonical_Smiles>
CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(=C)C

> <MMDid>
8375

> <Molecular_Formula>
C31H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.214595

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   -1.7171   -1.5708    0.0000 C   0  0
   -1.0051   -1.1583    0.0000 C   0  0
   -1.7191    0.0757    0.0000 C   0  0
   -1.0069   -0.3363    0.0000 C   0  0
   -0.2939    0.0745    0.0000 C   0  0
   -0.2932    0.8973    0.0000 C   0  0
   -1.0055    1.3094    0.0000 C   0  0
   -1.7184    0.8986    0.0000 C   0  0
   -2.4333   -1.1583    0.0000 C   0  0
   -2.4333   -0.3333    0.0000 C   0  0
   -3.1478    0.0792    0.0000 C   0  0
   -3.8622   -0.3333    0.0000 C   0  0
   -3.8622   -1.1583    0.0000 C   0  0
   -3.1478   -1.5708    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <Source_Id>
C11422
PHENANTHRENE-RING

> <Synonyms>
Phenanthracene
 Phenanthrene
phenanthrene-ring

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenanthracene

> <Canonical_Smiles>
c1ccc2c(c1)ccc3ccccc23

> <MMDid>
8376

> <Molecular_Formula>
C14H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.07825

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    5.4121  -14.2459    0.0000 C   0  0
    6.1241  -13.8334    0.0000 C   0  0
    5.4100  -12.5994    0.0000 C   0  0
    6.1223  -13.0114    0.0000 C   0  0
    6.8353  -12.6006    0.0000 C   0  0
    6.8360  -11.7777    0.0000 C   0  0
    6.1237  -11.3657    0.0000 C   0  0
    5.4107  -11.7765    0.0000 O   0  0
    4.6959  -13.8334    0.0000 C   0  0
    4.6959  -13.0084    0.0000 C   0  0
    3.9814  -12.5959    0.0000 C   0  0
    3.2669  -13.0084    0.0000 C   0  0
    3.2669  -13.8334    0.0000 C   0  0
    3.9814  -14.2459    0.0000 C   0  0
    6.8334  -10.9459    0.0000 O   0  0
    5.4042  -10.9500    0.0000 C   0  0
    5.4044  -10.1250    0.0000 O   0  0
    4.6896  -11.3623    0.0000 O   0  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  7 15  1  0
  5  6  2  0
  7 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 16 18  1  0
M  END
> <Source_Id>
C11425

> <Synonyms>
2-Hydroxy-2H-benzo[h]chromene-2-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-2H-benzo[h]chromene-2-carboxylate

> <Canonical_Smiles>
OC(=O)C1(O)Oc2c(C=C1)ccc3ccccc23

> <MMDid>
8377

> <Molecular_Formula>
C14H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05791

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    3.9829  -13.4167    0.0000 C   0  0
    4.6949  -13.0042    0.0000 C   0  0
    3.9809  -11.7702    0.0000 C   0  0
    4.6931  -12.1822    0.0000 C   0  0
    5.4061  -11.7714    0.0000 C   0  0
    3.9816  -10.9473    0.0000 O   0  0
    3.2667  -13.0042    0.0000 C   0  0
    3.2667  -12.1792    0.0000 C   0  0
    2.5522  -11.7667    0.0000 C   0  0
    1.8378  -12.1792    0.0000 C   0  0
    1.8378  -13.0042    0.0000 C   0  0
    2.5522  -13.4167    0.0000 C   0  0
    6.1202  -12.1845    0.0000 C   0  0
    6.8350  -11.7727    0.0000 C   0  0
    7.5491  -12.1858    0.0000 C   0  0
    6.8358  -10.9477    0.0000 O   0  0
    7.5484  -13.0108    0.0000 O   0  0
    8.2640  -11.7740    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  6  3  1  0
  7  1  1  0
  1  2  2  0
  2  4  1  0
  5 13  2  0
  3  8  1  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  7  8  2  0
 14 16  2  0
  8  9  1  0
 15 17  2  0
  9 10  2  0
 15 18  1  0
M  END
> <Source_Id>
C11426

> <Synonyms>
cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C\c1ccc2ccccc2c1O

> <MMDid>
8378

> <Molecular_Formula>
C14H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05791

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    1.0037   -0.8875    0.0000 C   0  0
    1.7157   -0.4750    0.0000 C   0  0
    1.0017    0.7590    0.0000 C   0  0
    1.7140    0.3470    0.0000 C   0  0
    0.2875   -0.4750    0.0000 C   0  0
    0.2875    0.3500    0.0000 C   0  0
   -0.4269    0.7625    0.0000 C   0  0
   -1.1414    0.3500    0.0000 C   0  0
   -1.1414   -0.4750    0.0000 C   0  0
   -0.4269   -0.8875    0.0000 C   0  0
    1.0035    1.5840    0.0000 O   0  0
    2.4282    0.7600    0.0000 C   0  0
    3.1429    0.3479    0.0000 O   0  0
  5  1  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  2  2  0
  3 11  1  0
  2  4  1  0
  4 12  1  0
  3  6  1  0
 12 13  2  0
M  END
> <Source_Id>
C11427

> <Synonyms>
1-Hydroxy-2-naphthaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxy-2-naphthaldehyde

> <Canonical_Smiles>
Oc1c(C=O)ccc2ccccc12

> <MMDid>
8379

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
    5.4120  -13.1084    0.0000 C   0  0  2  0  0  0
    6.1240  -12.6959    0.0000 C   0  0  2  0  0  0
    5.4100  -11.4619    0.0000 C   0  0
    6.1223  -11.8739    0.0000 C   0  0
    6.8352  -11.4631    0.0000 C   0  0
    6.8359  -10.6402    0.0000 C   0  0
    6.1237  -10.2282    0.0000 C   0  0
    5.4107  -10.6390    0.0000 C   0  0
    4.6958  -12.6959    0.0000 C   0  0
    4.6958  -11.8709    0.0000 C   0  0
    3.9814  -11.4584    0.0000 C   0  0
    3.2669  -11.8709    0.0000 C   0  0
    3.2669  -12.6959    0.0000 C   0  0
    3.9814  -13.1084    0.0000 C   0  0
    6.8392  -13.1071    0.0000 O   0  0
    5.4131  -13.9334    0.0000 O   0  0
  9  1  1  0
  1  2  1  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2 15  1  6
  8  3  1  0
  1 16  1  1
M  END
> <Source_Id>
C11428

> <Synonyms>
trans-9(S),10(S)-Dihydrodiolphenanthrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-9(S),10(S)-Dihydrodiolphenanthrene

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)c2ccccc2c3ccccc13

> <MMDid>
8380

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910582D

 15 18  0  0  0  0            999 V2000
    5.4245  -13.3041    0.0000 C   0  0  2  0  0  0
    6.1365  -12.8916    0.0000 C   0  0  1  0  0  0
    5.4225  -11.6576    0.0000 C   0  0
    6.1347  -12.0697    0.0000 C   0  0
    6.8477  -11.6588    0.0000 C   0  0
    6.8484  -10.8360    0.0000 C   0  0
    6.1361  -10.4239    0.0000 C   0  0
    5.4232  -10.8348    0.0000 C   0  0
    4.7083  -12.8916    0.0000 C   0  0
    4.7083  -12.0666    0.0000 C   0  0
    3.9938  -11.6541    0.0000 C   0  0
    3.2794  -12.0666    0.0000 C   0  0
    3.2794  -12.8916    0.0000 C   0  0
    3.9938  -13.3041    0.0000 C   0  0
    6.1250  -13.7333    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  1  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  1 15  1  1
  2 15  1  1
M  END
> <Source_Id>
C11429

> <Synonyms>
Phenanthrene-9,10-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenanthrene-9,10-oxide

> <Canonical_Smiles>
O1[C@@H]2[C@H]1c3ccccc3c4ccccc24

> <MMDid>
8381

> <Molecular_Formula>
C14H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.073165

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    5.4245  -13.1083    0.0000 C   0  0
    6.1365  -12.6958    0.0000 C   0  0
    5.4225  -11.4618    0.0000 C   0  0
    6.1347  -11.8738    0.0000 C   0  0
    6.8477  -11.4630    0.0000 C   0  0
    6.8484  -10.6402    0.0000 C   0  0
    6.1361  -10.2281    0.0000 C   0  0
    5.4232  -10.6389    0.0000 C   0  0
    4.7083  -12.6958    0.0000 C   0  0
    4.7083  -11.8708    0.0000 C   0  0
    3.9938  -11.4583    0.0000 C   0  0
    3.2794  -11.8708    0.0000 C   0  0
    3.2794  -12.6958    0.0000 C   0  0
    3.9938  -13.1083    0.0000 C   0  0
    5.4255  -13.9333    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  1 15  1  0
M  END
> <Source_Id>
C11430

> <Synonyms>
9-Hydroxyphenanthrene
 9-Phenanthrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Hydroxyphenanthrene

> <Canonical_Smiles>
Oc1cc2ccccc2c3ccccc13

> <MMDid>
8382

> <Molecular_Formula>
C14H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.073165

$$$$

  SciTegic01210910582D

 15 18  0  0  0  0            999 V2000
    5.0579  -13.6042    0.0000 C   0  0
    5.7699  -13.1917    0.0000 C   0  0
    5.0558  -11.9577    0.0000 C   0  0
    5.7681  -12.3697    0.0000 C   0  0
    6.4811  -11.9589    0.0000 C   0  0  1  0  0  0
    6.4818  -11.1360    0.0000 C   0  0  1  0  0  0
    5.7695  -10.7240    0.0000 C   0  0
    5.0565  -11.1348    0.0000 C   0  0
    4.3417  -13.1917    0.0000 C   0  0
    4.3417  -12.3667    0.0000 C   0  0
    3.6272  -11.9542    0.0000 C   0  0
    2.9127  -12.3667    0.0000 C   0  0
    2.9127  -13.1917    0.0000 C   0  0
    3.6272  -13.6042    0.0000 C   0  0
    7.1917  -11.5417    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  1
  4  5  1  0
  5 15  1  1
M  END
> <Source_Id>
C11431

> <Synonyms>
Phenanthrene-1,2-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenanthrene-1,2-oxide

> <Canonical_Smiles>
O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12

> <MMDid>
8383

> <Molecular_Formula>
C14H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.073165

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
    5.0579  -13.6042    0.0000 C   0  0
    5.7699  -13.1917    0.0000 C   0  0
    5.0558  -11.9577    0.0000 C   0  0
    5.7681  -12.3697    0.0000 C   0  0
    6.4811  -11.9589    0.0000 C   0  0
    6.4818  -11.1361    0.0000 C   0  0
    5.7695  -10.7240    0.0000 C   0  0
    5.0565  -11.1348    0.0000 C   0  0
    4.3417  -13.1917    0.0000 C   0  0
    4.3417  -12.3667    0.0000 C   0  0
    3.6272  -11.9542    0.0000 C   0  0
    2.9127  -12.3667    0.0000 C   0  0
    2.9127  -13.1917    0.0000 C   0  0
    3.6272  -13.6042    0.0000 C   0  0
    7.1952  -12.3720    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  5 15  1  0
M  END
> <Source_Id>
C11432

> <Synonyms>
1-Phenanthrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phenanthrol

> <Canonical_Smiles>
Oc1cccc2c1ccc3ccccc23

> <MMDid>
8384

> <Molecular_Formula>
C14H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.073165

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   -1.8463   -3.3625    0.0000 C   0  0
   -1.1343   -2.9500    0.0000 C   0  0
   -1.8484   -1.7160    0.0000 C   0  0
   -1.1361   -2.1280    0.0000 C   0  0
   -0.4231   -1.7172    0.0000 C   0  0
   -0.4224   -0.8943    0.0000 C   0  0
   -1.1347   -0.4823    0.0000 C   0  0
   -1.8477   -0.8931    0.0000 C   0  0
   -2.5625   -2.9500    0.0000 C   0  0
   -2.5625   -2.1250    0.0000 C   0  0
   -3.2770   -1.7125    0.0000 C   0  0
   -3.9915   -2.1250    0.0000 C   0  0
   -3.9915   -2.9500    0.0000 C   0  0
   -3.2770   -3.3625    0.0000 C   0  0
    0.2910   -2.1303    0.0000 O   0  0
    1.0058   -1.7184    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  5  1  0
  5 15  1  0
  5  6  2  0
 15 16  1  0
M  END
> <Source_Id>
C11433

> <Synonyms>
1-Methoxyphenanthrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methoxyphenanthrene

> <Canonical_Smiles>
COc1cccc2c1ccc3ccccc23

> <MMDid>
8385

> <Molecular_Formula>
C15H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.088815

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.1708   -3.0042    0.0000 C   0  0
    0.5417   -2.5917    0.0000 C   0  0  1  0  0  0
    1.2542   -3.0042    0.0000 C   0  0  1  0  0  0
    1.9667   -2.5917    0.0000 C   0  0
    2.6792   -3.0042    0.0000 O   0  0
    1.2542   -3.8292    0.0000 O   0  0
    1.1250   -2.0042    0.0000 O   0  0
   -0.0458   -2.0042    0.0000 C   0  0
   -0.1750   -3.8292    0.0000 O   0  0
    3.5042   -3.0042    0.0000 P   0  0
    3.5000   -2.1792    0.0000 O   0  0
    4.3292   -3.0042    0.0000 O   0  0
    3.5000   -3.8292    0.0000 O   0  0
  2  7  1  6
  3  4  1  0
  2  8  1  1
  1  9  1  0
  4  5  1  0
  5 10  1  0
  2  3  1  0
 10 11  2  0
  3  6  1  1
 10 12  1  0
  1  2  1  0
 10 13  1  0
M  END
> <Source_Id>
C11434

> <Synonyms>
2-C-Methyl-D-erythritol 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-C-Methyl-D-erythritol 4-phosphate

> <Canonical_Smiles>
C[C@](O)(CO)[C@H](O)COP(=O)(O)O

> <MMDid>
8386

> <Molecular_Formula>
C5H13O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.039892

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
    8.0333  -10.0500    0.0000 N   0  0
    8.6167  -10.6333    0.0000 C   0  0
    9.4135  -10.4198    0.0000 N   0  0
    9.6270   -9.6230    0.0000 C   0  0
    9.0437   -9.0396    0.0000 C   0  0
    8.2468   -9.2532    0.0000 C   0  0
    6.9833  -11.0542    0.0000 C   0  0  1  0  0  0
    7.2401  -10.2701    0.0000 C   0  0  1  0  0  0
    6.5708   -9.7833    0.0000 O   0  0
    5.9016  -10.2701    0.0000 C   0  0  1  0  0  0
    6.1583  -11.0542    0.0000 C   0  0  1  0  0  0
    5.1833   -9.8542    0.0000 C   0  0
    4.5958  -10.4375    0.0000 O   0  0
    3.7708  -10.4333    0.0000 P   0  0
    2.9458  -10.4292    0.0000 O   0  0
    2.1208  -10.4250    0.0000 P   0  0
    1.2958  -10.4208    0.0000 O   0  0
    3.7667   -9.6083    0.0000 O   0  0
    2.1167   -9.6000    0.0000 O   0  0
    2.1250  -11.2500    0.0000 O   0  0
    3.7750  -11.2583    0.0000 O   0  0
   10.4239   -9.4094    0.0000 N   0  0
    8.4031  -11.4302    0.0000 O   0  0
    5.6741  -11.7222    0.0000 O   0  0
    7.4674  -11.7222    0.0000 O   0  0
    0.5833  -10.0083    0.0000 C   0  0
   -0.1292  -10.4208    0.0000 C   0  0  2  0  0  0
   -0.8417  -10.0083    0.0000 C   0  0  1  0  0  0
   -1.5542  -10.4208    0.0000 C   0  0
   -1.5532  -11.2458    0.0000 O   0  0
   -0.1292  -11.2458    0.0000 O   0  0
   -1.4292   -9.4208    0.0000 C   0  0
   -0.2583   -9.4208    0.0000 O   0  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
 14 18  2  0
  7  8  1  0
 16 19  2  0
  8  9  1  0
 16 20  1  0
  9 10  1  0
 14 21  1  0
 10 11  1  0
  4 22  1  0
 11  7  1  0
  2 23  2  0
  8  1  1  1
 11 24  1  6
  5  6  2  0
  7 25  1  6
 10 12  1  1
 17 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  1  0
 27 31  1  1
 14 15  1  0
 28 32  1  1
  2  3  1  0
 28 33  1  6
M  END
> <Source_Id>
C11435

> <Synonyms>
4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol

> <Canonical_Smiles>
C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
8387

> <Molecular_Formula>
C14H25N3O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.081181

$$$$

  SciTegic01210910582D

 37 38  0  0  0  0            999 V2000
    8.7125  -11.7500    0.0000 N   0  0
    9.3000  -12.3416    0.0000 C   0  0
   10.1052  -12.1240    0.0000 N   0  0
   10.3228  -11.3188    0.0000 C   0  0
    9.7312  -10.7313    0.0000 C   0  0
    8.9260  -10.9449    0.0000 C   0  0
    7.6500  -12.7667    0.0000 C   0  0  1  0  0  0
    7.9109  -11.9743    0.0000 C   0  0  1  0  0  0
    7.2333  -11.4833    0.0000 O   0  0
    6.5599  -11.9743    0.0000 C   0  0  1  0  0  0
    6.8166  -12.7667    0.0000 C   0  0  1  0  0  0
    5.8333  -11.5542    0.0000 C   0  0
    5.2375  -12.1417    0.0000 O   0  0
    4.4041  -12.1375    0.0000 P   0  0
    3.5708  -12.1334    0.0000 O   0  0
    2.7375  -12.1292    0.0000 P   0  0
    1.9041  -12.1250    0.0000 O   0  0
    4.4000  -11.3041    0.0000 O   0  0
    2.7334  -11.2958    0.0000 O   0  0
    2.7417  -12.9625    0.0000 O   0  0
    4.4083  -12.9708    0.0000 O   0  0
   11.1281  -11.1052    0.0000 N   0  0
    9.0864  -13.1469    0.0000 O   0  0
    6.3283  -13.4430    0.0000 O   0  0
    8.1382  -13.4430    0.0000 O   0  0
    1.1875  -11.7083    0.0000 C   0  0
    0.4666  -12.1250    0.0000 C   0  0  2  0  0  0
   -0.2542  -11.7083    0.0000 C   0  0  2  0  0  0
   -0.9750  -12.1250    0.0000 C   0  0
   -0.9740  -12.9583    0.0000 O   0  0
    0.4666  -12.9583    0.0000 O   0  0
    0.2708  -11.2208    0.0000 O   0  0
    0.2667  -10.3875    0.0000 P   0  0
    1.1000  -10.3875    0.0000 O   0  0
   -0.5667  -10.3833    0.0000 O   0  0
    0.2625   -9.5542    0.0000 O   0  0
   -0.7875  -11.1958    0.0000 C   0  0
  7  8  1  0
 16 19  2  0
  8  9  1  0
 16 20  1  0
  9 10  1  0
 14 21  1  0
 10 11  1  0
  4 22  1  0
 11  7  1  0
  2 23  2  0
  8  1  1  1
 11 24  1  6
  5  6  2  0
  7 25  1  6
 10 12  1  1
 17 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  1  0
 27 31  1  1
 14 15  1  0
  2  3  1  0
 28 32  1  6
 15 16  1  0
 32 33  1  0
  3  4  2  0
 33 34  1  0
 16 17  1  0
 33 35  1  0
  4  5  1  0
 33 36  2  0
 14 18  2  0
 28 37  1  1
M  END
> <Source_Id>
C11436

> <Synonyms>
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol

> <Canonical_Smiles>
C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
8388

> <Molecular_Formula>
C14H26N3O17P3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.047513

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -0.2500   -4.3417    0.0000 C   0  0
    0.4667   -3.9292    0.0000 C   0  0  2  0  0  0
    1.1792   -4.3417    0.0000 C   0  0  1  0  0  0
    1.8958   -3.9292    0.0000 C   0  0
    2.6125   -4.3417    0.0000 O   0  0
   -0.9691   -3.9300    0.0000 C   0  0
   -0.2490   -5.1708    0.0000 O   0  0
    0.4667   -3.1000    0.0000 O   0  0
    1.1792   -5.1708    0.0000 O   0  0
    3.4417   -4.3417    0.0000 P   0  0
    4.2708   -4.3417    0.0000 O   0  0
    3.4375   -3.5125    0.0000 O   0  0
    3.4375   -5.1708    0.0000 O   0  0
  1  7  2  0
  3  4  1  0
  2  8  1  1
  3  9  1  1
  4  5  1  0
  5 10  1  0
  2  3  1  0
 10 11  1  0
  1  6  1  0
 10 12  2  0
  1  2  1  0
 10 13  1  0
M  END
> <Source_Id>
C11437
HMDB01213

> <Synonyms>
1-Deoxy-D-xylulose 5-phosphate
1-Deoxy-D-xylulose 5-phosphate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Deoxy-D-xylulose 5-phosphate

> <Canonical_Smiles>
CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
8389

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910582D

 60 66  0  0  1  0            999 V2000
    2.1222  -12.5969    0.0000 C   0  0
    2.1241  -13.4219    0.0000 C   0  0
    0.5333  -12.9291    0.0000 N   0  0
    1.2285  -12.4802    0.0000 C   0  0
    1.7099  -13.2344    0.0000 C   0  0
    2.6841  -12.8600    0.0000 C   0  0
    3.5448  -13.1219    0.0000 C   0  0
    2.8349  -12.2931    0.0000 O   0  0
    1.7186  -11.8816    0.0000 C   0  0
    1.7221  -14.0594    0.0000 O   0  0
    3.1393  -13.5562    0.0000 O   0  0
    4.2642  -12.7239    0.0000 O   0  0
    6.0917  -14.4416    0.0000 C   0  0
    6.0917  -15.2292    0.0000 C   0  0
    6.7705  -15.6250    0.0000 C   0  0
    7.4532  -15.2292    0.0000 C   0  0
    7.4532  -14.4416    0.0000 C   0  0
    6.7705  -14.0459    0.0000 C   0  0
    5.2982  -13.9997    0.0000 O   0  0
    5.4066  -15.6254    0.0000 Cl  0  0
    8.1389  -15.6245    0.0000 C   0  0  2  0  0  0
    8.8197  -15.2282    0.0000 C   0  0
    5.0335  -12.1085    0.0000 C   0  0  1  0  0  0
    5.2862  -11.3577    0.0000 C   0  0
    4.6418  -10.8877    0.0000 C   0  0
    4.0019  -11.3577    0.0000 C   0  0
    4.2460  -12.1085    0.0000 C   0  0
    7.4584  -11.9500    0.0000 C   0  0
    8.1479  -11.5459    0.0000 C   0  0  2  0  0  0
    8.8415  -11.9500    0.0000 C   0  0
    8.1562  -10.7125    0.0000 O   0  0
    5.3958   -8.3042    0.0000 C   0  0
    5.3958   -9.1043    0.0000 C   0  0
    6.0912   -9.5041    0.0000 N   0  0
    6.0912   -7.9042    0.0000 O   0  0
    6.7783   -8.3042    0.0000 C   0  0
    6.7748   -9.1043    0.0000 C   0  0
    7.4666   -9.5072    0.0000 C   0  0
    8.1620   -9.1104    0.0000 C   0  0
    8.1655   -8.3103    0.0000 C   0  0
    7.4736   -7.9073    0.0000 C   0  0
    4.6982   -7.9039    0.0000 C   0  0
    4.6982   -9.5045    0.0000 O   0  0
    8.8609   -7.9092    0.0000 O   0  0
    9.5569   -8.3164    0.0000 C   0  0
    7.4631  -10.3073    0.0000 C   0  0
    6.7677  -10.7041    0.0000 O   0  0
    7.4522  -12.7209    0.0000 C   0  0
    6.6924  -11.7443    0.0000 C   0  0
    5.9681  -11.5470    0.0000 C   0  0
    6.6935  -12.8847    0.0000 C   0  0
    6.0139  -12.9236    0.0000 C   0  0
    5.2968  -12.9224    0.0000 C   0  0  1  0  0  0
    8.8406  -12.7376    0.0000 O   0  0
    8.8171  -14.4383    0.0000 C   0  0
    8.1395  -16.4162    0.0000 N   0  0
    9.6457  -14.4359    0.0000 O   0  0
    6.7798  -13.4001    0.0000 O   0  0
   -0.2008  -12.5527    0.0000 C   0  0
    0.5744  -13.7531    0.0000 C   0  0
  6  7  1  0
  1  8  1  0
  7  8  1  0
  1  2  1  0
  1  9  1  0
  4  3  1  0
  1  4  1  0
  5 10  1  0
  6 11  1  0
  4  5  1  0
  7 12  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 13 14  2  0
 14 15  1  0
 32 33  1  0
 33 34  1  0
 34 37  1  0
 36 35  1  0
 35 32  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 13 19  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 32 42  2  0
 14 20  1  0
 33 43  2  0
 40 44  1  0
 16 21  1  0
 44 45  1  0
 38 46  1  0
 21 22  1  0
 46 47  2  0
 46 31  1  0
 22 55  1  0
 28 48  2  0
 28 49  1  0
 49 50  3  0
 50 24  1  0
 48 51  1  0
 51 52  3  0
 23 53  1  0
 53 52  1  0
 23 24  1  0
 30 54  1  0
 24 25  2  0
 54 55  1  0
 53 19  1  1
 25 26  1  0
 21 56  1  6
 26 27  2  0
 55 57  2  0
 23 12  1  6
 27 23  1  0
 18 58  1  0
  3 59  1  0
  5  6  1  0
  3 60  1  0
M  END
> <Source_Id>
C11438

> <Synonyms>
C-1027 Chromophore

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
C-1027 Chromophore

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(O[C@@H]5C#C\C=C\3/C#CC6=CC=C[C@]56OC7OC(C)(C)C(C(O)C7O)N(C)C)c(Cl)c4

> <MMDid>
8390

> <Molecular_Formula>
C43H42ClN3O13

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.24061971

$$$$

  SciTegic01210910582D

 59 65  0  0  1  0            999 V2000
   -1.0070   -4.1052    0.0000 C   0  0
   -1.0051   -4.9261    0.0000 C   0  0
   -2.5875   -4.4333    0.0000 N   0  0
   -1.8965   -3.9885    0.0000 C   0  0
   -1.4193   -4.7386    0.0000 C   0  0
   -0.4492   -4.3642    0.0000 C   0  0
    0.4073   -4.6261    0.0000 C   0  0
   -0.2984   -3.8014    0.0000 O   0  0
   -1.4106   -3.3899    0.0000 C   0  0
   -1.4071   -5.5594    0.0000 O   0  0
    0.0060   -5.0562    0.0000 O   0  0
    1.1225   -4.2281    0.0000 O   0  0
    2.9417   -5.9374    0.0000 C   0  0
    2.9417   -6.7209    0.0000 C   0  0
    3.6163   -7.1167    0.0000 C   0  0
    4.2949   -6.7209    0.0000 C   0  0
    4.2949   -5.9374    0.0000 C   0  0
    3.6163   -5.5459    0.0000 C   0  0
    2.1524   -5.4997    0.0000 O   0  0
    2.2608   -7.1171    0.0000 Cl  0  0
    4.9806   -7.1162    0.0000 C   0  0  2  0  0  0
    5.6572   -6.7199    0.0000 C   0  0
    1.8877   -3.6168    0.0000 C   0  0  1  0  0  0
    2.1404   -2.8702    0.0000 C   0  0
    1.5001   -2.4044    0.0000 C   0  0
    0.8644   -2.8702    0.0000 C   0  0
    1.1043   -3.6168    0.0000 C   0  0
    4.3001   -3.4583    0.0000 C   0  0
    4.9896   -3.0584    0.0000 C   0  0  2  0  0  0
    5.6790   -3.4583    0.0000 C   0  0
    4.9979   -2.2292    0.0000 O   0  0
    2.2500    0.1666    0.0000 C   0  0
    2.2500   -0.6293    0.0000 C   0  0
    2.9412   -1.0249    0.0000 N   0  0
    2.9412    0.5666    0.0000 O   0  0
    3.6241    0.1666    0.0000 C   0  0
    3.6206   -0.6293    0.0000 C   0  0
    4.3083   -1.0280    0.0000 C   0  0
    5.0037   -0.6354    0.0000 C   0  0
    5.0072    0.1605    0.0000 C   0  0
    4.3153    0.5635    0.0000 C   0  0
    1.5565    0.5669    0.0000 C   0  0
    1.5565   -1.0253    0.0000 O   0  0
    5.6984    0.5616    0.0000 O   0  0
    6.3902    0.1544    0.0000 C   0  0
    4.3048   -1.8240    0.0000 C   0  0
    3.6135   -2.2208    0.0000 O   0  0
    4.2939   -4.2251    0.0000 C   0  0
    3.5382   -3.2568    0.0000 C   0  0
    2.8181   -3.0595    0.0000 C   0  0
    3.5393   -4.3889    0.0000 C   0  0
    2.8639   -4.4278    0.0000 C   0  0
    2.1510   -4.4266    0.0000 C   0  0  1  0  0  0
    5.6781   -4.2418    0.0000 O   0  0
    5.6546   -5.9341    0.0000 C   0  0
    4.9812   -7.9037    0.0000 N   0  0
    6.4790   -5.9317    0.0000 O   0  0
   -3.3175   -4.0610    0.0000 C   0  0
   -2.5464   -5.2531    0.0000 C   0  0
  6  7  1  0
  1  8  1  0
  7  8  1  0
  1  2  1  0
  1  9  1  0
  4  3  1  0
  1  4  1  0
  5 10  1  0
  6 11  1  0
  4  5  1  0
  7 12  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 13 14  2  0
 14 15  1  0
 32 33  1  0
 33 34  1  0
 34 37  1  0
 36 35  1  0
 35 32  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 13 19  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 32 42  2  0
 14 20  1  0
 33 43  2  0
 40 44  1  0
 16 21  1  0
 44 45  1  0
 38 46  1  0
 21 22  1  0
 46 47  2  0
 46 31  1  0
 22 55  1  0
 28 48  2  0
 28 49  1  0
 49 50  3  0
 50 24  1  0
 48 51  1  0
 51 52  3  0
 23 53  1  0
 53 52  1  0
 23 24  1  0
 30 54  1  0
 24 25  2  0
 54 55  1  0
 53 19  1  1
 25 26  1  0
 21 56  1  6
 26 27  2  0
 55 57  2  0
 23 12  1  6
 27 23  1  0
  3 58  1  0
  5  6  1  0
  3 59  1  0
M  END
> <Source_Id>
C11441

> <Synonyms>
Deshydroxy-C-1027 chromophore

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deshydroxy-C-1027 chromophore

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(O[C@@H]5C#C\C=C\3/C#CC6=CC=C[C@]56OC7OC(C)(C)C(C(O)C7O)N(C)C)c(Cl)c4

> <MMDid>
8391

> <Molecular_Formula>
C43H42ClN3O12

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.24570471

$$$$

  SciTegic01210910582D

 60 67  0  0  1  0            999 V2000
    1.7888  -12.7093    0.0000 C   0  0
    1.7908  -13.5343    0.0000 C   0  0
   -0.4854  -12.6333    0.0000 C   0  0
    0.2250  -13.0417    0.0000 N   0  0
    0.9160  -12.5927    0.0000 C   0  0
    1.3849  -13.3302    0.0000 C   0  0
    2.3382  -12.9642    0.0000 C   0  0
    3.1781  -13.2177    0.0000 C   0  0
    2.4808  -12.4097    0.0000 O   0  0
    1.3893  -11.9941    0.0000 C   0  0
    1.3637  -14.1469    0.0000 O   0  0
    2.7476  -13.6729    0.0000 O   0  0
    3.8291  -12.7292    0.0000 O   0  0
    4.5543  -12.1419    0.0000 C   0  0  1  0  0  0
    6.4797  -12.9501    0.0000 C   0  0
    7.1708  -12.5501    0.0000 C   0  0
    7.1708  -11.7501    0.0000 C   0  0
    6.4797  -11.3501    0.0000 C   0  0
    5.7885  -12.5501    0.0000 C   0  0
    5.7909  -11.7484    0.0000 C   0  0
    5.0341  -11.4957    0.0000 C   0  0
    4.5608  -10.8377    0.0000 C   0  0
    3.7899  -11.0914    0.0000 C   0  0
    3.7864  -11.8978    0.0000 C   0  0
    5.7750  -14.4417    0.0000 C   0  0
    5.7750  -15.2209    0.0000 C   0  0
    6.4495  -15.6126    0.0000 C   0  0
    7.1157  -15.2209    0.0000 C   0  0
    7.1157  -14.4417    0.0000 C   0  0
    6.4495  -14.0501    0.0000 C   0  0
    5.0065  -13.9372    0.0000 O   0  0
    5.1023  -15.6129    0.0000 Cl  0  0
    7.7930  -15.6120    0.0000 C   0  0  2  0  0  0
    8.5071  -15.0573    0.0000 C   0  0
    7.8520  -11.3542    0.0000 C   0  0  2  0  0  0
    8.5289  -11.8293    0.0000 C   0  0
    7.8520  -10.6126    0.0000 O   0  0
    5.1333   -8.2376    0.0000 C   0  0
    5.1333   -9.0292    0.0000 C   0  0
    5.8162   -9.4209    0.0000 N   0  0
    5.8162   -7.8418    0.0000 O   0  0
    6.4990   -8.2376    0.0000 C   0  0
    6.4955   -9.0292    0.0000 C   0  0
    7.1707   -9.4240    0.0000 C   0  0
    7.8578   -9.0353    0.0000 C   0  0
    7.8614   -8.2437    0.0000 C   0  0
    7.1777   -7.8449    0.0000 C   0  0
    4.4441   -7.8414    0.0000 C   0  0
    4.4441   -9.4213    0.0000 O   0  0
    8.5441   -7.8468    0.0000 O   0  0
    9.2277   -8.2456    0.0000 C   0  0
    7.1672  -10.2114    0.0000 C   0  0
    6.4844  -10.6042    0.0000 O   0  0
    5.0259  -12.7933    0.0000 C   0  0  1  0  0  0
    8.5280  -12.6042    0.0000 O   0  0
    8.5045  -14.2801    0.0000 C   0  0
    7.8145  -16.4037    0.0000 N   0  0
    9.3207  -14.2777    0.0000 O   0  0
    6.4506  -13.4625    0.0000 O   0  0
    0.2452  -13.8581    0.0000 C   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  1  9  1  0
  8  9  1  0
  1  2  1  0
  1 10  1  0
  5  4  1  0
  1  5  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  5  6  1  0
 14 13  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 25 31  1  0
 26 32  1  0
 28 33  1  0
 33 34  1  0
 34 56  1  0
 17 35  1  0
 19 15  1  0
 35 36  1  0
 15 16  2  0
 35 37  1  1
 16 17  1  0
 17 18  2  0
 18 20  1  0
 38 39  1  0
 39 40  1  0
 40 43  1  0
 42 41  1  0
 41 38  1  0
 19 20  2  0
 20 21  1  0
 14 54  1  0
 54 19  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 38 48  2  0
 39 49  2  0
 46 50  1  0
 14 21  1  0
 50 51  1  0
 21 22  2  0
 44 52  1  0
 22 23  1  0
 52 53  2  0
 52 37  1  0
 23 24  2  0
 24 14  1  0
 36 55  1  0
 55 56  1  0
 54 31  1  1
 33 57  1  6
 56 58  2  0
 30 59  1  0
  4 60  1  0
M  END
> <Source_Id>
C11442

> <Synonyms>
Aromatized C-1027 chromophore

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aromatized C-1027 chromophore

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57OC8OC(C)(C)C(C(O)C8O)N(C)C)c(Cl)c4

> <MMDid>
8392

> <Molecular_Formula>
C43H44ClN3O13

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.25626971

$$$$

  SciTegic01210910582D

 59 66  0  0  1  0            999 V2000
   -1.4695   -3.2176    0.0000 C   0  0
   -1.4675   -4.0426    0.0000 C   0  0
   -3.7437   -3.1416    0.0000 C   0  0
   -3.0333   -3.5500    0.0000 N   0  0
   -2.3423   -3.1010    0.0000 C   0  0
   -1.8734   -3.8385    0.0000 C   0  0
   -0.9201   -3.4725    0.0000 C   0  0
   -0.0802   -3.7260    0.0000 C   0  0
   -0.7775   -2.9180    0.0000 O   0  0
   -1.8690   -2.5024    0.0000 C   0  0
   -1.8946   -4.6552    0.0000 O   0  0
   -0.5107   -4.1812    0.0000 O   0  0
    0.5708   -3.2375    0.0000 O   0  0
    1.2960   -2.6502    0.0000 C   0  0  1  0  0  0
    3.2214   -3.4584    0.0000 C   0  0
    3.9125   -3.0584    0.0000 C   0  0
    3.9125   -2.2584    0.0000 C   0  0
    3.2214   -1.8584    0.0000 C   0  0
    2.5302   -3.0584    0.0000 C   0  0
    2.5326   -2.2567    0.0000 C   0  0
    1.7758   -2.0040    0.0000 C   0  0
    1.3025   -1.3460    0.0000 C   0  0
    0.5316   -1.5997    0.0000 C   0  0
    0.5281   -2.4061    0.0000 C   0  0
    2.5167   -4.9500    0.0000 C   0  0
    2.5167   -5.7292    0.0000 C   0  0
    3.1912   -6.1209    0.0000 C   0  0
    3.8574   -5.7292    0.0000 C   0  0
    3.8574   -4.9500    0.0000 C   0  0
    3.1912   -4.5584    0.0000 C   0  0
    1.7482   -4.4455    0.0000 O   0  0
    1.8440   -6.1212    0.0000 Cl  0  0
    4.5347   -6.1203    0.0000 C   0  0  2  0  0  0
    5.2488   -5.5656    0.0000 C   0  0
    4.5937   -1.8625    0.0000 C   0  0  2  0  0  0
    5.2706   -2.3376    0.0000 C   0  0
    4.5937   -1.1209    0.0000 O   0  0
    1.8750    1.2541    0.0000 C   0  0
    1.8750    0.4625    0.0000 C   0  0
    2.5579    0.0708    0.0000 N   0  0
    2.5579    1.6499    0.0000 O   0  0
    3.2407    1.2541    0.0000 C   0  0
    3.2372    0.4625    0.0000 C   0  0
    3.9124    0.0677    0.0000 C   0  0
    4.5995    0.4564    0.0000 C   0  0
    4.6031    1.2480    0.0000 C   0  0
    3.9194    1.6468    0.0000 C   0  0
    1.1858    1.6503    0.0000 C   0  0
    1.1858    0.0704    0.0000 O   0  0
    5.2858    1.6449    0.0000 O   0  0
    5.9694    1.2461    0.0000 C   0  0
    3.9089   -0.7197    0.0000 C   0  0
    3.2261   -1.1125    0.0000 O   0  0
    1.7676   -3.3016    0.0000 C   0  0  1  0  0  0
    5.2697   -3.1125    0.0000 O   0  0
    5.2462   -4.7884    0.0000 C   0  0
    4.5562   -6.9120    0.0000 N   0  0
    6.0624   -4.7860    0.0000 O   0  0
   -3.0131   -4.3664    0.0000 C   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  1  9  1  0
  8  9  1  0
  1  2  1  0
  1 10  1  0
  5  4  1  0
  1  5  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  5  6  1  0
 14 13  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 25 31  1  0
 26 32  1  0
 28 33  1  0
 33 34  1  0
 34 56  1  0
 17 35  1  0
 19 15  1  0
 35 36  1  0
 15 16  2  0
 35 37  1  1
 16 17  1  0
 17 18  2  0
 18 20  1  0
 38 39  1  0
 39 40  1  0
 40 43  1  0
 42 41  1  0
 41 38  1  0
 19 20  2  0
 20 21  1  0
 14 54  1  0
 54 19  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 38 48  2  0
 39 49  2  0
 46 50  1  0
 14 21  1  0
 50 51  1  0
 21 22  2  0
 44 52  1  0
 22 23  1  0
 52 53  2  0
 52 37  1  0
 23 24  2  0
 24 14  1  0
 36 55  1  0
 55 56  1  0
 54 31  1  1
 33 57  1  6
 56 58  2  0
  4 59  1  0
M  END
> <Source_Id>
C11443

> <Synonyms>
Aromatized deshydroxy-C-1027 chromophore

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aromatized deshydroxy-C-1027 chromophore

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57OC8OC(C)(C)C(C(O)C8O)N(C)C)c(Cl)c4

> <MMDid>
8393

> <Molecular_Formula>
C43H44ClN3O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.26135471

$$$$

  SciTegic01210910582D

 16 19  0  0  0  0            999 V2000
    8.6958   -7.2042    0.0000 C   0  0
    8.9359   -6.4576    0.0000 C   0  0
    8.3041   -5.9958    0.0000 C   0  0
    7.6641   -6.4576    0.0000 C   0  0
    7.9083   -7.2042    0.0000 C   0  0
    9.7251   -6.6912    0.0000 C   0  0
   10.4738   -6.9194    0.0000 C   0  0
   11.2266   -7.1435    0.0000 C   0  0
   11.2295   -7.8379    0.0000 C   0  0
   10.5549   -8.0389    0.0000 C   0  0
    9.6845   -8.0024    0.0000 C   0  0
    8.8924   -8.1180    0.0000 C   0  0
    8.0140   -7.9585    0.0000 O   0  0
   11.8788   -6.6533    0.0000 C   0  0
   12.6247   -6.9739    0.0000 C   0  0
   12.6600   -6.1014    0.0000 O   0  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
  4  5  2  0
  9 10  1  0
  5  1  1  0
 10 11  3  0
  1 12  1  0
 11 12  1  0
  1 13  1  0
  2  6  1  0
 12 13  1  0
  1  2  1  0
  8 14  1  0
  6  7  3  0
 14 15  1  0
 14 16  1  0
  2  3  2  0
 15 16  1  0
M  END
> <Source_Id>
C11445

> <Synonyms>
4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne

> <Canonical_Smiles>
C1OC1\C\2=C\C#CC3OC34C=CC=C4C#C2

> <MMDid>
8394

> <Molecular_Formula>
C14H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.05243

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    5.4892  -12.3060    0.0000 C   0  0
    6.1952  -11.8977    0.0000 C   0  0  2  0  0  0
    6.9056  -12.3060    0.0000 C   0  0
    6.1952  -11.0810    0.0000 O   0  0
    6.9056  -13.1227    0.0000 O   0  0
    2.9458  -12.3668    0.0000 C   0  0  2  0  0  0
    3.1901  -11.6159    0.0000 C   0  0
    2.5499  -11.1501    0.0000 C   0  0
    1.9100  -11.6159    0.0000 C   0  0
    2.1541  -12.3668    0.0000 C   0  0
    3.9792  -11.8538    0.0000 C   0  0
    4.7321  -12.0778    0.0000 C   0  0
    5.4920  -13.0046    0.0000 C   0  0
    4.8132  -13.2055    0.0000 C   0  0
    3.9386  -13.1649    0.0000 C   0  0
    3.1425  -13.2847    0.0000 C   0  0  2  0  0  0
    2.3469  -12.9749    0.0000 O   0  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  2  3  1  0
  7 11  1  0
  1  2  1  0
 11 12  3  0
 12  1  1  0
  2  4  1  1
  1 13  2  0
 13 14  1  0
  3  5  1  0
 14 15  3  0
  6  7  1  0
  6 16  1  0
 15 16  1  0
  7  8  2  0
  6 17  1  6
 16 17  1  6
M  END
> <Source_Id>
C11446

> <Synonyms>
4-Dihydroxyethyl-8,9-epoxy-enediyne

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Dihydroxyethyl-8,9-epoxy-enediyne

> <Canonical_Smiles>
OC[C@H](O)\C\1=C\C#C[C@@H]2O[C@@]23C=CC=C3C#C1

> <MMDid>
8395

> <Molecular_Formula>
C14H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.062995

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
    8.0374  -11.7500    0.0000 C   0  0  2  0  0  0
    8.8228  -11.4921    0.0000 N   0  0
    7.3926  -11.2783    0.0000 O   0  0
    7.7926  -12.5569    0.0000 C   0  0
    9.4393  -12.0397    0.0000 C   0  0
    8.9911  -10.6893    0.0000 C   0  0
    6.7208  -11.7672    0.0000 C   0  0  1  0  0  0
    6.9691  -12.5569    0.0000 C   0  0  1  0  0  0
   10.2283  -11.7810    0.0000 N   0  0
    9.2773  -12.8458    0.0000 O   0  0
    9.7738  -10.4238    0.0000 C   0  0
    5.9388  -11.5163    0.0000 C   0  0
    6.4836  -13.2182    0.0000 O   0  0
   10.3973  -10.9714    0.0000 C   0  0
    9.9318   -9.6177    0.0000 C   0  0
    5.3292  -12.0638    0.0000 O   0  0
   11.1793  -10.7204    0.0000 O   0  0
    4.5092  -12.0638    0.0000 P   0  0
    3.6858  -12.0638    0.0000 O   0  0
    4.5023  -12.8872    0.0000 O   0  0
    4.5023  -11.2439    0.0000 O   0  0
    2.8658  -12.0603    0.0000 P   0  0
    2.8624  -12.8837    0.0000 O   0  0
    2.8624  -11.2404    0.0000 O   0  0
    1.9200  -12.0824    0.0000 O   0  0
   -0.2125  -12.4917    0.0000 C   0  0
   -0.2125  -13.3125    0.0000 C   0  0  2  0  0  0
    0.4995  -13.7208    0.0000 C   0  0  2  0  0  0
    1.2074  -13.3125    0.0000 C   0  0  2  0  0  0
    1.2074  -12.4917    0.0000 C   0  0  2  0  0  0
    0.4995  -12.0792    0.0000 O   0  0
   -0.9268  -12.0788    0.0000 C   0  0
   -0.9268  -13.7212    0.0000 N   0  0
   -1.6373  -13.3132    0.0000 C   0  0
    0.5006  -14.5417    0.0000 O   0  0
   -0.9199  -12.9889    0.0000 C   0  0
    1.9180  -13.7203    0.0000 O   0  0
   -0.9274  -14.5462    0.0000 C   0  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
  7  8  1  0
 11 14  1  0
 22 25  1  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
  4  8  1  0
 26 32  1  0
  5  9  1  0
 27 33  1  6
  5 10  2  0
 33 34  1  0
  6 11  2  0
  7 12  1  1
 28 35  1  6
  8 13  1  6
 26 36  1  0
  9 14  1  0
 29 37  1  6
 30 25  1  6
 33 38  1  0
M  END
> <Source_Id>
C11447

> <Synonyms>
dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)OC1(C)C

> <MMDid>
8396

> <Molecular_Formula>
C19H33N3O14P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.143781

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
    1.7332   -3.2241    0.0000 N   0  0
    1.4145   -4.5651    0.0000 C   0  0  2  0  0  0
    0.3811   -3.2241    0.0000 C   0  0
    1.7366   -2.4482    0.0000 C   0  0
    0.7730   -4.1085    0.0000 O   0  0
    1.1786   -5.2970    0.0000 C   0  0  1  0  0  0
    0.3811   -2.4482    0.0000 C   0  0
   -0.2983   -3.6228    0.0000 N   0  0
    1.0607   -2.0487    0.0000 N   0  0
    0.1418   -4.5547    0.0000 C   0  0  1  0  0  0
    0.3880   -5.2970    0.0000 C   0  0  1  0  0  0
    1.6324   -5.9212    0.0000 O   0  0
   -0.2983   -2.0556    0.0000 C   0  0
   -0.9633   -3.2241    0.0000 C   0  0
   -0.5790   -4.3298    0.0000 C   0  0
   -0.0030   -5.8516    0.0000 O   0  0
   -0.9633   -2.4482    0.0000 N   0  0
   -0.2983   -1.2836    0.0000 N   0  0
   -1.6358   -4.8328    0.0000 O   0  0
   -0.8246   -5.8447    0.0000 P   0  0
   -2.8740   -4.8465    0.0000 P   0  0
   -0.7694   -5.1100    0.0000 O   0  0
   -1.5840   -5.8620    0.0000 O   0  0
   -0.8357   -6.6249    0.0000 O   0  0
   -2.8740   -6.4828    0.0000 O   0  0
   -2.8671   -4.0629    0.0000 O   0  0
   -3.6466   -4.8328    0.0000 O   0  0
   -2.8706   -8.0596    0.0000 P   0  0
   -2.0628   -8.0424    0.0000 O   0  0
   -2.8809   -8.9708    0.0000 O   0  0
   -3.6431   -8.0458    0.0000 O   0  0
   -1.3971   -7.6574    0.0000 C   0  0
   -0.7246   -8.0424    0.0000 C   0  0
   -0.0555   -7.6574    0.0000 C   0  0
   -0.7349   -8.7322    0.0000 C   0  0
   -0.7418   -7.2449    0.0000 C   0  0
    0.6171   -8.0424    0.0000 C   0  0
   -0.0555   -6.8807    0.0000 O   0  0
    1.2820   -7.6574    0.0000 N   0  0
    0.6171   -8.8150    0.0000 O   0  0
    1.9512   -8.0424    0.0000 C   0  0
    2.6237   -7.6574    0.0000 C   0  0
    3.2970   -8.0424    0.0000 C   0  0
    3.9661   -7.6574    0.0000 N   0  0
    3.2970   -8.8150    0.0000 O   0  0
    4.6345   -8.0424    0.0000 C   0  0
    5.3036   -7.6540    0.0000 C   0  0
    5.9727   -8.0424    0.0000 S   0  0
    6.6411   -7.6529    0.0000 C   0  0
    7.3101   -8.0372    0.0000 O   0  0
    6.6404   -6.8792    0.0000 C   0  0
    6.6406   -5.3384    0.0000 C   0  0
    5.9722   -5.7237    0.0000 C   0  0
    5.9728   -6.4975    0.0000 C   0  0
    7.3096   -5.7226    0.0000 C   0  0
    7.3083   -6.4958    0.0000 C   0  0
    7.9759   -6.8815    0.0000 N   0  0
    8.6448   -6.4981    0.0000 C   0  0
    8.6461   -5.7248    0.0000 C   0  0
    7.9785   -5.3392    0.0000 O   0  0
    9.3125   -6.8879    0.0000 O   0  0
    9.3150   -5.3414    0.0000 C   0  0
    5.3032   -5.3395    0.0000 O   0  0
    4.6348   -5.7248    0.0000 C   0  0
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
  2  1  1  1
 49 50  2  0
  1  3  1  0
 49 51  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 51 56  1  0
 55 52  1  0
 52 53  2  0
 53 54  1  0
 54 51  2  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
  7 13  1  0
 58 61  2  0
  8 14  2  0
 59 62  2  0
 10 15  1  1
 53 63  1  0
 11 16  1  6
 63 64  1  0
M  END
> <Source_Id>
C11448

> <Synonyms>
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carbonyl-CoA
 Benzoxazolinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carbonyl-CoA

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(=O)(O)O)n4cnc5c(N)ncnc45

> <MMDid>
8397

> <Molecular_Formula>
C32H43N8O20P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
8

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.152724

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   14.6375  -14.0042    0.0000 C   0  0
   15.3417  -13.6000    0.0000 C   0  0  2  0  0  0
   16.0417  -14.0000    0.0000 C   0  0  1  0  0  0
   16.7417  -13.5959    0.0000 C   0  0
   17.4459  -13.9959    0.0000 O   0  0
   14.6334  -14.8167    0.0000 O   0  0
   16.0435  -14.8125    0.0000 O   0  0
   14.7625  -13.0209    0.0000 C   0  0
   15.9125  -13.0209    0.0000 O   0  0
   18.0042  -13.1834    0.0000 P   0  0
   16.6167  -12.6084    0.0000 P   0  0
   17.4292  -12.6084    0.0000 O   0  0
   15.9000  -12.1958    0.0000 O   0  0
   17.0292  -11.8958    0.0000 O   0  0
   18.5625  -12.5667    0.0000 O   0  0
   18.5875  -13.7667    0.0000 O   0  0
  2  8  1  1
  2  9  1  6
  4  5  1  0
  5 10  1  0
  2  3  1  0
  9 11  1  0
  1  6  1  0
 11 12  1  0
 12 10  1  0
 11 13  2  0
  1  2  1  0
 11 14  1  0
  3  7  1  1
 10 15  2  0
  3  4  1  0
 10 16  1  0
M  END
> <Source_Id>
C11453

> <Synonyms>
2-C-Methyl-D-erythritol 2,4-cyclodiphosphate
 3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-C-Methyl-D-erythritol 2,4-cyclodiphosphate

> <Canonical_Smiles>
C[C@@]1(CO)OP(=O)(O)OP(=O)(O)OC[C@H]1O

> <MMDid>
8398

> <Molecular_Formula>
C5H12O9P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.995659

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   14.2365  -15.3633    0.0000 C   0  0
   14.9384  -15.7635    0.0000 C   0  0
   13.5526  -15.7669    0.0000 C   0  0  2  0  0  0
   14.2296  -14.5668    0.0000 C   0  0
   15.6085  -15.3426    0.0000 C   0  0
   14.9384  -16.5634    0.0000 C   0  0
   13.5388  -16.5350    0.0000 C   0  0  1  0  0  0
   12.8508  -15.3701    0.0000 C   0  0
   13.5057  -14.9305    0.0000 C   0  0
   14.9315  -14.1638    0.0000 C   0  0
   15.6189  -14.5599    0.0000 C   0  0  2  0  0  0
   17.0046  -15.3426    0.0000 C   0  0
   14.2434  -16.9706    0.0000 C   0  0
   12.8576  -16.9775    0.0000 C   0  0
   12.1599  -15.7738    0.0000 C   0  0
   16.3172  -14.1492    0.0000 C   0  0  2  0  0  0
   15.5664  -13.7227    0.0000 C   0  0
   17.0115  -14.5530    0.0000 C   0  0
   12.1634  -16.5814    0.0000 C   0  0  2  0  0  0
   12.3996  -17.6780    0.0000 C   0  0
   13.1917  -17.7531    0.0000 C   0  0
   16.3138  -13.3184    0.0000 C   0  0  1  0  0  0
   11.4401  -16.9982    0.0000 O   0  0
   17.0336  -12.8932    0.0000 C   0  0
   15.5913  -12.9001    0.0000 C   0  0
   17.7561  -13.3073    0.0000 C   0  0
   18.4753  -12.8898    0.0000 C   0  0
   19.1978  -13.3039    0.0000 C   0  0
   19.9169  -12.8829    0.0000 C   0  0
   19.2013  -14.1355    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  1  0
 19 23  1  1
 22 24  1  0
 22 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
  7 13  1  1
 10 11  1  0
 15 19  1  0
 16 18  1  1
M  END
> <Source_Id>
C11455
HMDB01023
C11455
M_44mctr_c
M_44mctr_r

> <Synonyms>
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
4,4-Dimethylcholesta-8,14,24-trienol
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
4,4-dimethylcholesta-8,14,24-trienol
4,4-dimethylcholesta-8,14,24-trienol

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
8399

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
    1.5875   -6.7917    0.0000 C   0  0
    1.5875   -7.6208    0.0000 C   0  0
    2.3079   -8.0333    0.0000 C   0  0
    3.0240   -7.6208    0.0000 C   0  0  1  0  0  0
    3.0240   -6.7917    0.0000 C   0  0  1  0  0  0
    2.3079   -6.3750    0.0000 C   0  0
    3.7430   -6.3755    0.0000 O   0  0
    3.7430   -8.0328    0.0000 O   0  0
    2.3089   -5.5458    0.0000 C   0  0
    1.5908   -5.1324    0.0000 C   0  0
    3.0281   -5.1342    0.0000 C   0  0
    1.5918   -4.3033    0.0000 O   0  0
    0.8716   -5.5440    0.0000 O   0  0
  5  7  1  1
  1  2  1  0
  4  8  1  1
  2  3  2  0
  6  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  1  0
  5  6  1  0
 10 12  1  0
  6  1  2  0
 10 13  2  0
M  END
> <Source_Id>
C11456

> <Synonyms>
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol

> <Canonical_Smiles>
CC(C(=O)O)C1=CC=C[C@H](O)[C@@H]1O

> <MMDid>
8400

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   15.2250  -14.5208    0.0000 C   0  0
   15.2250  -15.3500    0.0000 C   0  0
   15.9454  -15.7625    0.0000 C   0  0
   16.6574  -15.3500    0.0000 C   0  0
   16.6574  -14.5208    0.0000 C   0  0
   15.9454  -14.1042    0.0000 C   0  0
   15.9417  -13.2792    0.0000 C   0  0
   16.6542  -12.8667    0.0000 C   0  0
   16.6542  -12.0417    0.0000 C   0  0
   17.3708  -11.6250    0.0000 O   0  0
   15.9394  -11.6254    0.0000 O   0  0
   17.3763  -15.7620    0.0000 O   0  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  2  0
  4 12  1  0
M  END
> <Source_Id>
C11457
HMDB00375
3-HYDROXYPHENYL-PROPIONATE

> <Synonyms>
3-(3-Hydroxy-phenyl)-propanoic acid
 Dihydro-3-coumaric acid
 3-Hydroxyphenylpropanoate
3-(3-Hydroxyphenyl)propanoic acid
3-(3-hydroxyphenyl)propionate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-(3-Hydroxy-phenyl)-propanoic acid

> <Canonical_Smiles>
OC(=O)CCc1cccc(O)c1

> <MMDid>
8401

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   14.8792  -14.3042    0.0000 C   0  0
   15.5958  -13.8875    0.0000 C   0  0
   16.3125  -14.3000    0.0000 C   0  0
   17.0292  -13.8833    0.0000 C   0  0
   17.7458  -14.2958    0.0000 N   0  3
   18.4625  -13.8792    0.0000 C   0  0
   17.7476  -15.1250    0.0000 C   0  0
   18.4625  -14.7083    0.0000 C   0  0
   16.3143  -15.1292    0.0000 O   0  0
   14.1600  -13.8884    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  2  0
  5  7  1  0
  3  4  1  0
  5  8  1  0
  3  9  2  0
  4  5  1  0
  1 10  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C11458

> <Synonyms>
Crotono-betaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crotono-betaine

> <Canonical_Smiles>
C\C=C\C(=O)C[N+](C)(C)C

> <MMDid>
8402

> <Molecular_Formula>
C8H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
142.123738

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   14.8792  -13.8875    0.0000 C   0  0
   15.5958  -13.4708    0.0000 C   0  0
   16.3125  -13.8833    0.0000 C   0  0
   17.0292  -13.4667    0.0000 C   0  0
   17.7458  -13.8792    0.0000 N   0  3
   18.4625  -13.4625    0.0000 C   0  0
   17.7476  -14.7083    0.0000 C   0  0
   18.4625  -14.2917    0.0000 C   0  0
   16.3143  -14.7125    0.0000 O   0  0
   14.1600  -13.4717    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  3  4  1  0
  5  8  1  0
  3  9  2  0
  4  5  1  0
  1 10  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C11459

> <Synonyms>
Butyro-betaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butyro-betaine

> <Canonical_Smiles>
CCCC(=O)C[N+](C)(C)C

> <MMDid>
8403

> <Molecular_Formula>
C8H18NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
144.139388

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    4.8125   -7.4292    0.0000 C   0  0
    4.8125   -8.2292    0.0000 C   0  0
    5.5121   -8.6334    0.0000 C   0  0  2  0  0  0
    6.2074   -8.2292    0.0000 C   0  0  2  0  0  0
    6.2074   -7.4292    0.0000 C   0  0  2  0  0  0
    5.5121   -7.0250    0.0000 O   0  0
    6.9055   -8.6328    0.0000 O   0  0
    6.9097   -6.9672    0.0000 O   0  0
   13.0499   -6.6584    0.0000 C   0  0  2  0  0  0
   13.8437   -6.3921    0.0000 N   0  0
   12.4009   -6.1783    0.0000 O   0  0
   12.8051   -7.4694    0.0000 C   0  0
   14.4685   -6.9481    0.0000 C   0  0
   14.0162   -5.5810    0.0000 C   0  0
   11.7209   -6.6756    0.0000 C   0  0  1  0  0  0
   11.9733   -7.4694    0.0000 C   0  0  1  0  0  0
   15.2658   -6.6894    0.0000 N   0  0
   14.3065   -7.7625    0.0000 O   0  0
   14.8030   -5.3155    0.0000 C   0  0
   10.9347   -6.4163    0.0000 C   0  0
   11.4795   -8.1349    0.0000 O   0  0
   15.4348   -5.8714    0.0000 C   0  0
   14.9651   -4.5011    0.0000 C   0  0
   10.3167   -6.9722    0.0000 O   0  0
   16.2252   -5.6121    0.0000 O   0  0
    9.4884   -6.9722    0.0000 P   0  0
    8.6567   -6.9722    0.0000 O   0  0
    9.4815   -7.8039    0.0000 O   0  0
    9.4815   -6.1439    0.0000 O   0  0
    7.8283   -6.9687    0.0000 P   0  0
    7.8249   -7.8004    0.0000 O   0  0
    7.8249   -6.1404    0.0000 O   0  0
    4.0521   -7.8084    0.0000 C   0  0
    4.0980   -8.6416    0.0000 O   0  0
    5.5131   -9.4584    0.0000 O   0  0
    4.1352   -6.9775    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  9 10  1  1
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  1  1
 16 21  1  6
 17 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 15 16  1  0
 19 22  1  0
 30  8  1  0
  4  7  1  6
  1 33  1  0
  1  2  1  0
  2 34  2  0
  5  8  1  6
  3 35  1  6
  1 36  1  0
M  END
> <Source_Id>
C11460

> <Synonyms>
dTDP-4-oxo-5-C-methyl-L-rhamnose
 dTDP-4-oxo-6-deoxy-5-C-methyl-L-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-5-C-methyl-L-rhamnose

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O

> <MMDid>
8404

> <Molecular_Formula>
C17H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.080847

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    4.8125   -7.4292    0.0000 C   0  0
    4.8125   -8.2292    0.0000 C   0  0  2  0  0  0
    5.5120   -8.6333    0.0000 C   0  0  2  0  0  0
    6.2074   -8.2292    0.0000 C   0  0  2  0  0  0
    6.2074   -7.4292    0.0000 C   0  0  2  0  0  0
    5.5120   -7.0250    0.0000 O   0  0
    6.9055   -8.6328    0.0000 O   0  0
    6.9096   -6.9672    0.0000 O   0  0
   13.0499   -6.6583    0.0000 C   0  0  2  0  0  0
   13.8436   -6.3921    0.0000 N   0  0
   12.4009   -6.1783    0.0000 O   0  0
   12.8051   -7.4694    0.0000 C   0  0
   14.4685   -6.9480    0.0000 C   0  0
   14.0161   -5.5810    0.0000 C   0  0
   11.7208   -6.6755    0.0000 C   0  0  1  0  0  0
   11.9733   -7.4694    0.0000 C   0  0  1  0  0  0
   15.2658   -6.6893    0.0000 N   0  0
   14.3065   -7.7625    0.0000 O   0  0
   14.8030   -5.3155    0.0000 C   0  0
   10.9346   -6.4163    0.0000 C   0  0
   11.4794   -8.1349    0.0000 O   0  0
   15.4348   -5.8714    0.0000 C   0  0
   14.9651   -4.5010    0.0000 C   0  0
   10.3167   -6.9721    0.0000 O   0  0
   16.2251   -5.6121    0.0000 O   0  0
    9.4884   -6.9721    0.0000 P   0  0
    8.6566   -6.9721    0.0000 O   0  0
    9.4815   -7.8039    0.0000 O   0  0
    9.4815   -6.1439    0.0000 O   0  0
    7.8283   -6.9686    0.0000 P   0  0
    7.8249   -7.8004    0.0000 O   0  0
    7.8249   -6.1404    0.0000 O   0  0
    4.0813   -7.8001    0.0000 C   0  0
    4.1636   -7.0467    0.0000 C   0  0
    5.5131   -9.4583    0.0000 O   0  0
    4.0980   -8.6416    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  9 10  1  1
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  1  1
 16 21  1  6
 17 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 15 16  1  0
 19 22  1  0
 30  8  1  0
  4  7  1  6
  1 33  1  0
  1  2  1  0
  1 34  1  0
  5  8  1  6
  3 35  1  6
  2  3  1  0
  2 36  1  6
M  END
> <Source_Id>
C11461

> <Synonyms>
dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3OC(C)(C)[C@@H](N)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O

> <MMDid>
8405

> <Molecular_Formula>
C17H29N3O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.112481

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
    0.8869   -7.3000    0.0000 O   0  0
    5.0930   -7.2966    0.0000 C   0  0
    5.0930   -8.1068    0.0000 C   0  0
    4.3959   -6.8987    0.0000 C   0  0
    5.7970   -6.8987    0.0000 O   0  0
    4.3959   -8.5157    0.0000 C   0  0
    5.7970   -8.5122    0.0000 O   0  0
    3.6919   -7.2966    0.0000 C   0  0
    3.6919   -8.1068    0.0000 C   0  0
    2.9879   -6.9022    0.0000 C   0  0
    2.2914   -7.3000    0.0000 C   0  0  1  0  0  0
    1.5874   -6.9022    0.0000 C   0  0
    2.2914   -8.1068    0.0000 N   0  0
    1.5874   -5.7488    0.0000 O   0  0
    5.8004   -4.0935    0.0000 N   0  0
    6.4224   -4.5232    0.0000 C   0  0
    5.0543   -4.3376    0.0000 C   0  0  2  0  0  0
    6.0783   -3.2826    0.0000 C   0  0
    7.1367   -3.9935    0.0000 C   0  0
    6.4975   -5.3478    0.0000 N   0  0
    4.3909   -3.8391    0.0000 O   0  0
    4.8033   -5.0624    0.0000 C   0  0  1  0  0  0
    6.9203   -3.2861    0.0000 N   0  0
    7.8691   -4.3169    0.0000 C   0  0
    7.2671   -5.6878    0.0000 C   0  0
    3.7525   -4.3031    0.0000 C   0  0  1  0  0  0
    3.9992   -5.0624    0.0000 C   0  0  1  0  0  0
    5.1888   -5.7223    0.0000 O   0  0
    7.9615   -5.1831    0.0000 N   0  0
    8.5076   -3.8357    0.0000 N   0  0
    2.9822   -4.0522    0.0000 C   0  0
    3.7421   -5.8285    0.0000 O   0  0
    2.3809   -4.5879    0.0000 O   0  0
    1.5699   -4.5879    0.0000 P   0  0
    0.7625   -4.5879    0.0000 O   0  0
    1.5665   -3.7805    0.0000 O   0  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 12  1  2  0
 12 14  1  0
  8  9  2  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
 15 16  1  0
 17 15  1  1
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 22 28  1  6
 24 29  2  0
 24 30  1  0
 26 31  1  1
 27 32  1  6
 31 33  1  0
 33 34  1  0
 34 14  1  0
 34 35  1  0
 34 36  2  0
 19 23  1  0
 25 29  1  0
 26 27  1  0
M  END
> <Source_Id>
C11462

> <Synonyms>
3-Hydroxy-L-tyrosyl-AMP
 3,4-Dihydroxy-L-phenylalanyl-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-L-tyrosyl-AMP

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34

> <MMDid>
8406

> <Molecular_Formula>
C19H23N6O10P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.121331

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    1.3347   -2.7267    0.0000 C   0  0
    0.6243   -3.1461    0.0000 C   0  0
    0.6331   -3.9725    0.0000 C   0  0
    1.3502   -4.3760    0.0000 C   0  0
    2.0607   -3.9567    0.0000 C   0  0
    2.0540   -3.1338    0.0000 C   0  0
    1.3272   -1.9018    0.0000 C   0  0
    2.0379   -1.4828    0.0000 O   0  0
    0.6090   -1.4958    0.0000 O   0  0
    2.7650   -2.7154    0.0000 N   0  0
    2.7788   -4.3628    0.0000 O   0  0
   -0.0769   -4.3928    0.0000 O   0  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  6 10  1  0
  4  5  1  0
  5 11  1  0
  5  6  2  0
  3 12  1  0
M  END
> <Source_Id>
C11465

> <Synonyms>
3,5-Dihydroxyanthranilate
 3,5-Dihydroxyanthranilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dihydroxyanthranilate

> <Canonical_Smiles>
Nc1c(O)cc(O)cc1C(=O)O

> <MMDid>
8407

> <Molecular_Formula>
C7H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.037509

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   10.4972   -6.7892    0.0000 C   0  0
    9.7868   -7.2086    0.0000 C   0  0
    9.7956   -8.0350    0.0000 C   0  0
   10.5127   -8.4385    0.0000 C   0  0
   11.2232   -8.0192    0.0000 C   0  0
   11.2165   -7.1963    0.0000 C   0  0
   10.4897   -5.9643    0.0000 C   0  0
   11.2004   -5.5453    0.0000 O   0  0
    9.7715   -5.5583    0.0000 O   0  0
   11.9275   -6.7779    0.0000 N   0  0
   11.9413   -8.4253    0.0000 O   0  0
    9.0856   -8.4553    0.0000 O   0  0
    8.3667   -8.0506    0.0000 C   0  0
  1  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  6 10  1  0
  4  5  1  0
  5 11  1  0
  5  6  2  0
  3 12  1  0
  6  1  1  0
 12 13  1  0
M  END
> <Source_Id>
C11466

> <Synonyms>
5-Methoxy-3-hydroxyanthranilate
 5-Methoxy-3-hydroxyanthranilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methoxy-3-hydroxyanthranilate

> <Canonical_Smiles>
COc1cc(O)c(N)c(c1)C(=O)O

> <MMDid>
8408

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
    9.5398   -6.6719    0.0000 C   0  0
   10.3043   -6.2260    0.0000 O   0  0
    7.3847   -5.4517    0.0000 C   0  0
    6.6743   -5.8711    0.0000 C   0  0
    6.6831   -6.6975    0.0000 C   0  0
    7.4002   -7.1010    0.0000 C   0  0
    8.1107   -6.6817    0.0000 C   0  0
    8.1040   -5.8588    0.0000 C   0  0
    7.3772   -4.6268    0.0000 C   0  0
    8.0879   -4.2078    0.0000 O   0  0
    6.6590   -4.2208    0.0000 O   0  0
    8.8150   -5.4404    0.0000 N   0  0
    8.8288   -7.0878    0.0000 O   0  0
    5.9731   -7.1178    0.0000 O   0  0
    5.2542   -6.7131    0.0000 C   0  0
    9.5329   -5.8469    0.0000 C   0  0
   10.2439   -5.4284    0.0000 O   0  0
   10.2577   -7.0784    0.0000 C   0  0
  1  2  2  0
  9 10  1  0
  3  4  2  0
  9 11  2  0
  4  5  1  0
  8 12  1  0
  5  6  2  0
  7 13  1  0
  6  7  1  0
  5 14  1  0
  7  8  2  0
 14 15  1  0
  8  3  1  0
 12 16  1  0
 16  1  1  0
 16 17  2  0
  3  9  1  0
  1 18  1  0
M  END
> <Source_Id>
C11467

> <Synonyms>
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate
 N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate

> <Canonical_Smiles>
COc1cc(O)c(NC(=O)C(=O)C)c(c1)C(=O)O

> <MMDid>
8409

> <Molecular_Formula>
C11H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.058639

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    0.9889   -3.9101    0.0000 C   0  0
    0.2743   -4.3294    0.0000 C   0  0
    0.2831   -5.1600    0.0000 C   0  0
    1.0044   -5.5677    0.0000 C   0  0
    0.9814   -3.0809    0.0000 C   0  0
    1.6921   -2.6578    0.0000 O   0  0
    0.2590   -2.6708    0.0000 O   0  0
   -0.4310   -5.5844    0.0000 O   0  0
   -1.1541   -5.1756    0.0000 C   0  0
    1.7082   -4.3172    0.0000 C   0  0
    1.7123   -5.1414    0.0000 C   0  0
    2.4287   -5.5521    0.0000 O   0  0
    3.1411   -5.1344    0.0000 C   0  0
    3.1370   -4.3101    0.0000 C   0  0
    2.4205   -3.9036    0.0000 N   0  0
    3.8536   -3.8940    0.0000 O   0  0
    3.8618   -5.5475    0.0000 C   0  0
  3  8  1  0
  4 11  1  0
  8  9  1  0
 10  1  1  0
  1  5  1  0
  1  2  2  0
  5  6  1  0
  2  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  5  7  2  0
 14 16  2  0
  3  4  2  0
 13 17  2  0
M  END
> <Source_Id>
C11468

> <Synonyms>
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carboxylic acid
 Benzoxazolinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5- carboxylic acid

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O

> <MMDid>
8410

> <Molecular_Formula>
C11H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.048074

$$$$

  SciTegic01210910582D

 84 90  0  0  1  0            999 V2000
   12.8233  -10.0145    0.0000 N   0  0
   13.3920   -9.6395    0.0000 C   0  0
   14.0397  -10.0145    0.0000 O   0  0
   11.8672  -10.1811    0.0000 C   0  0
    8.7458  -10.6994    0.0000 C   0  0
    9.3935  -10.3243    0.0000 C   0  0
    8.1021  -10.3243    0.0000 S   0  0
   10.8904   -9.9144    0.0000 C   0  0  1  0  0  0
   11.3466   -9.4686    0.0000 C   0  0
   12.0569   -9.4686    0.0000 C   0  0
   10.1385  -10.2895    0.0000 C   0  0
   11.1171  -10.6677    0.0000 C   0  0
   12.6159   -8.9713    0.0000 O   0  0
   10.1373   -9.5020    0.0000 O   0  0
   12.0552  -10.4788    0.0000 C   0  0
   10.6266  -11.1592    0.0000 C   0  0  2  0  0  0
   11.3484  -11.3872    0.0000 C   0  0
   12.0159  -11.6486    0.0000 C   0  0
   12.7710  -11.8724    0.0000 C   0  0
   13.0073  -11.3483    0.0000 C   0  0
   12.5146  -10.8164    0.0000 C   0  0
    7.4584  -10.6994    0.0000 S   0  0
    6.8148  -10.3243    0.0000 S   0  0
    6.1712  -10.6994    0.0000 C   0  0
   10.6164  -12.0530    0.0000 O   0  0
    5.7526  -14.4965    0.0000 C   0  0
    6.4046  -14.1174    0.0000 N   0  0
    5.0965  -14.1174    0.0000 C   0  0
    8.3385  -11.9498    0.0000 C   0  0
    7.4241  -11.8290    0.0000 C   0  0
    7.9179  -12.5956    0.0000 C   0  0
    8.9171  -12.2171    0.0000 C   0  0
    9.7945  -12.4832    0.0000 C   0  0
    9.0638  -11.6377    0.0000 O   0  0
    7.9974  -11.3346    0.0000 C   0  0
    6.7152  -12.1207    0.0000 N   0  0
    3.7180  -11.5551    0.0000 C   0  0
    2.8035  -11.4385    0.0000 C   0  0
    3.2974  -12.2051    0.0000 C   0  0
    4.2924  -11.8224    0.0000 C   0  0
    5.1698  -12.0927    0.0000 C   0  0
    4.4433  -11.2472    0.0000 O   0  0
    3.3727  -10.9441    0.0000 C   0  0
    2.0696  -11.8177    0.0000 S   0  0
    3.3263  -13.0302    0.0000 O   0  0
    5.9370  -11.7480    0.0000 O   0  0
   -2.2167  -14.0417    0.0000 O   0  0
   -2.9103  -13.7375    0.0000 C   0  0
   -3.5748  -14.5000    0.0000 C   0  0
   -2.7851  -14.3500    0.0000 C   0  0
   -1.8160  -14.6942    0.0000 C   0  0
   -1.2608  -13.8162    0.0000 C   0  0
   -3.6687  -13.9187    0.0000 C   0  0
   -4.3868  -14.3706    0.0000 O   0  0
   -3.1064  -15.1082    0.0000 O   0  0
   -3.8504  -15.4372    0.0000 C   0  0
   -1.8015  -15.5199    0.0000 O   0  0
   -1.2570  -12.9699    0.0000 O   0  0
   -0.5584  -11.7542    0.0000 C   0  0
   -0.5584  -12.5001    0.0000 C   0  0
    0.0870  -12.8750    0.0000 C   0  0
    0.7241  -12.5001    0.0000 C   0  0
    0.7241  -11.7542    0.0000 C   0  0
    0.0870  -11.3834    0.0000 C   0  0
    0.0838  -10.6417    0.0000 C   0  0
    1.3721  -11.3839    0.0000 C   0  0
    1.3721  -12.8745    0.0000 O   0  0
    0.0838  -13.6209    0.0000 O   0  0
   -1.2059  -11.3830    0.0000 I   0  0
    1.3728  -10.6422    0.0000 O   0  0
    2.0071  -12.5073    0.0000 C   0  0
    9.4631  -13.0467    0.0000 O   0  0
    8.4750  -14.0583    0.0000 O   0  0
    7.7814  -13.7583    0.0000 C   0  0
    7.1169  -14.5166    0.0000 C   0  0
    7.9066  -14.3667    0.0000 C   0  0
    8.8757  -14.7108    0.0000 C   0  0
    9.4309  -13.8328    0.0000 C   0  0
    7.5977  -15.0957    0.0000 O   0  0
    6.8454  -15.4288    0.0000 C   0  0
    7.3654  -12.5130    0.0000 O   0  0
   13.3681   -8.8148    0.0000 O   0  0
   14.6842   -9.6410    0.0000 C   0  0
    0.7199  -13.9924    0.0000 C   0  0
 40 41  1  0
 10  4  1  0
 41 42  1  0
 18 19  1  0
 37 43  1  0
  5  6  1  0
 38 44  1  0
 19 20  2  0
 39 45  1  0
  7 22  1  0
 41 46  1  0
 22 23  1  0
 47 52  1  0
 15 21  3  0
 47 48  1  0
 23 24  1  0
 48 49  1  0
 49 50  1  0
 16 25  1  6
 50 51  1  0
  8 11  1  0
 51 52  1  0
 48 53  1  0
 20 21  1  0
 49 54  1  0
 11  6  2  0
 50 55  1  0
 26 27  1  0
 55 56  1  0
 11 12  1  0
 51 57  1  0
 26 28  1  0
 52 58  1  0
  1  2  1  0
 29 34  1  0
  4 12  2  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 10 13  2  0
 31 32  1  0
  4  1  1  0
 32 33  1  0
  8 14  1  6
 33 34  1  0
  8 15  1  0
 29 35  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 64 65  1  0
 63 66  1  0
 62 67  1  0
 61 68  1  0
 60 58  1  0
 59 69  1  0
 66 44  1  0
 66 70  2  0
 67 71  1  0
 46 36  1  0
 33 25  1  0
 32 72  1  0
  8  9  1  0
 73 78  1  0
 30 36  1  0
 73 74  1  0
 12 16  1  0
 74 75  1  0
 37 42  1  0
 75 76  1  0
  2  3  1  0
 76 77  1  0
 37 38  1  0
 77 78  1  0
 16 17  1  0
 76 79  1  0
 38 39  1  0
 79 80  1  0
 78 72  1  0
 75 27  1  0
  9 10  1  0
 31 81  1  0
  2 82  2  0
 39 40  1  0
  3 83  1  0
 17 18  3  0
 68 84  1  0
M  END
> <Source_Id>
C11469

> <Synonyms>
Calicheamicin gamma(1)I
 Calichemicin gamma1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calicheamicin gamma(1)I

> <Canonical_Smiles>
CCNC1COC(CC1OC)OC2C(O)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C(C)OC2O[C@H]6C#C\C=C/C#C[C@]7(O)CC(=O)C(=C6/C/7=C\CSSSC)NC(=O)OC

> <MMDid>
8411

> <Molecular_Formula>
C55H74IN3O21S4

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
3

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1367.274239

$$$$

  SciTegic01210910582D

 40 46  0  0  1  0            999 V2000
    1.3173  -11.8568    0.0000 O   0  0
    0.6208  -13.0583    0.0000 C   0  0
    0.6208  -13.8583    0.0000 C   0  0
    1.3162  -14.2541    0.0000 C   0  0
    1.3162  -12.6583    0.0000 C   0  0
    2.0073  -13.0583    0.0000 C   0  0
    2.0038  -13.8583    0.0000 C   0  0
    2.6915  -14.2572    0.0000 C   0  0
    2.6986  -12.6614    0.0000 C   0  0
    3.3905  -13.0603    0.0000 C   0  0
    3.3830  -13.8622    0.0000 C   0  0
    4.0711  -14.2635    0.0000 C   0  0
    4.7624  -13.8710    0.0000 C   0  0
    2.7021  -11.8572    0.0000 O   0  0
    2.6899  -15.0571    0.0000 O   0  0
    1.3182  -15.0541    0.0000 O   0  0
    4.0636  -15.0634    0.0000 O   0  0
    4.0860  -12.6678    0.0000 C   0  0
    4.7661  -13.0747    0.0000 C   0  0
    4.7911  -11.4872    0.0000 C   0  0
    4.0964  -11.8719    0.0000 N   0  0
    6.1392  -13.0910    0.0000 C   0  0  1  0  0  0
    6.8288  -12.7056    0.0000 C   0  0
    6.8459  -11.9165    0.0000 C   0  0
    6.1650  -11.5087    0.0000 C   0  0  1  0  0  0
    5.4583  -12.6832    0.0000 C   0  0  2  0  0  0
    5.4687  -11.8945    0.0000 C   0  0  1  0  0  0
    4.7677  -12.2862    0.0000 O   0  0
    6.3575  -10.7321    0.0000 C   0  0
    7.5354  -11.5310    0.0000 C   0  0
    8.2163  -11.9389    0.0000 O   0  0
    7.5484  -10.7377    0.0000 O   0  0
    7.5096  -13.1134    0.0000 O   0  0
    8.2034  -12.7321    0.0000 C   0  0
    4.8023  -10.6933    0.0000 C   0  0
    4.7958   -9.8958    0.0000 C   0  0
    4.7917   -9.0958    0.0000 C   0  0
    5.8625  -10.9875    0.0000 C   0  0
    5.7292  -10.2000    0.0000 C   0  0
    5.6125   -9.4166    0.0000 C   0  0
  6  7  2  0
 18 19  2  0
 19 26  1  0
 27 20  1  0
 20 21  1  0
 21 18  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 26 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 27  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 26 27  1  0
 26 28  1  6
 27 28  1  6
 13 19  1  0
 25 29  1  1
 18 10  1  0
 24 30  1  0
  9 14  2  0
 30 31  1  0
  8 15  2  0
 30 32  2  0
  4 16  1  0
 23 33  1  0
 12 17  1  0
 33 34  1  0
  5  1  1  0
  2  3  1  0
 20 35  1  0
  3  4  2  0
 35 36  3  0
  4  7  1  0
 36 37  1  0
 22 38  1  6
  6  5  1  0
 38 39  3  0
  5  2  2  0
 39 40  1  0
 37 40  2  0
M  END
> <Source_Id>
C11471

> <Synonyms>
Dynemicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dynemicin A

> <Canonical_Smiles>
COC1=C([C@H](C)[C@@]23O[C@@]24[C@H]1C#C\C=C/C#CC3Nc5c6C(=O)c7c(O)ccc(O)c7C(=O)c6c(O)cc45)C(=O)O

> <MMDid>
8412

> <Molecular_Formula>
C30H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.105984

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
    2.5629   -1.0281    0.0000 O   0  0
    3.2629   -0.5936    0.0000 P   0  0
    3.9663   -0.1591    0.0000 O   0  0
    3.6939   -1.2970    0.0000 O   0  0
    2.8249    0.1064    0.0000 O   0  0
    2.3043   -2.2247    0.0000 C   0  0  1  0  0  0
    3.0009   -1.7799    0.0000 O   0  0
    2.3388   -3.0488    0.0000 C   0  0  2  0  0  0
    1.5698   -1.8385    0.0000 C   0  0  1  0  0  0
    3.7388   -2.1626    0.0000 C   0  0
    3.0664   -3.4350    0.0000 C   0  0  1  0  0  0
    1.6388   -3.4902    0.0000 O   0  0
    1.7388   -1.0281    0.0000 C   0  0
    0.8733   -2.2833    0.0000 O   0  0
    3.7664   -2.9902    0.0000 C   0  0  2  0  0  0
    4.4422   -1.7178    0.0000 O   0  0
    3.1009   -4.2592    0.0000 O   0  0
    4.5009   -3.3764    0.0000 O   0  0
    5.1285   -1.2695    0.0000 P   0  0
    5.8216   -0.8212    0.0000 O   0  0
    5.5767   -1.9626    0.0000 O   0  0
    4.6767   -0.5798    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  1  2  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  1
  7 10  1  0
  8 11  1  0
  8 12  1  6
  9 13  1  0
  9 14  1  6
 10 15  1  0
 10 16  1  0
 11 17  1  1
 13  1  1  0
 15 18  1  1
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 11 15  1  0
M  END
> <Source_Id>
C11472

> <Synonyms>
D-glycero-D-manno-Heptose 1,7-bisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-glycero-D-manno-Heptose 1,7-bisphosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@H]1OC(OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8413

> <Molecular_Formula>
C7H16O13P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.006619

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    1.0958   -4.3042    0.0000 C   0  0
    1.0958   -5.1333    0.0000 C   0  0
    1.8162   -5.5458    0.0000 S   0  0
    2.5324   -5.1333    0.0000 S   0  0
    2.5324   -4.3042    0.0000 S   0  0
    1.8162   -3.8875    0.0000 C   0  0
    0.3774   -3.8871    0.0000 N   0  0
    0.3778   -3.0580    0.0000 C   0  0
   -0.3414   -4.3034    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  7  9  1  0
M  END
> <Source_Id>
C11473

> <Synonyms>
Evisect
 Thiocyclam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evisect

> <Canonical_Smiles>
CN(C)C1CSSSC1

> <MMDid>
8414

> <Molecular_Formula>
C5H11NS3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.005362

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    6.1298  -12.6577    0.0000 S   0  0
    6.1712  -11.8336    0.0000 S   0  0
    5.3975  -11.5402    0.0000 C   0  0
    4.8799  -12.1858    0.0000 C   0  0
    5.3339  -12.8748    0.0000 C   0  0
    4.0558  -12.1475    0.0000 N   0  0
    3.6770  -11.4145    0.0000 C   0  0
    3.6105  -12.8420    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  1  2  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C11474

> <Synonyms>
Nereistoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nereistoxin

> <Canonical_Smiles>
CN(C)C1CSSC1

> <MMDid>
8415

> <Molecular_Formula>
C5H11NS2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.033291

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    3.5208   -3.6083    0.0000 C   0  0
    4.2353   -3.1958    0.0000 O   0  0
    3.5167   -4.4333    0.0000 C   0  0
    3.5125   -5.2583    0.0000 C   0  0
    3.5083   -6.0833    0.0000 C   0  0
    3.5042   -6.9083    0.0000 C   0  0
    4.2165   -7.3244    0.0000 O   0  0
    4.3417   -4.4333    0.0000 O   0  0
    2.6875   -5.2583    0.0000 O   0  0
    2.6833   -6.0833    0.0000 O   0  0
  4  5  1  0
  1  2  2  0
  5  6  1  0
  1  3  1  0
  6  7  1  0
  3  8  1  0
  3  4  1  0
  4  9  1  0
  5 10  1  0
M  END
> <Source_Id>
C11476
L-XYLOSE

> <Synonyms>
L-Arabinose
L-xylose

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-Arabinose

> <Canonical_Smiles>
OCC(O)C(O)C(O)C=O

> <MMDid>
8416

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    0.6250   -5.8417    0.0000 C   0  0
    1.3417   -6.2542    0.0000 C   0  0
    2.0583   -5.8375    0.0000 C   0  0
    2.7750   -6.2500    0.0000 C   0  0
    3.4875   -5.8333    0.0000 C   0  0
    4.2042   -6.2458    0.0000 C   0  0
    4.9208   -5.8292    0.0000 C   0  0
    1.3435   -7.0833    0.0000 O   0  0
    5.6400   -6.2450    0.0000 O   0  0
    4.2060   -7.0750    0.0000 C   0  0
  2  3  1  0
  5  6  2  0
  1  2  1  0
  6  7  1  0
  3  4  2  0
  2  8  2  0
  7  9  1  0
  4  5  1  0
  6 10  1  0
M  END
> <Source_Id>
C11480

> <Synonyms>
2-Methyl-6-oxohepta-2,4-dienal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methyl-6-oxohepta-2,4-dienal

> <Canonical_Smiles>
CC(=O)\C=C\C=C(/C)\CO

> <MMDid>
8417

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   27.0009  -18.8482    0.0000 S   0  0
   26.9937  -17.4482    0.0000 O   0  0
   25.6009  -18.8482    0.0000 O   0  5
   28.4009  -18.8482    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1  3  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
C11481
HMDB01033

> <Synonyms>
HSO3-
 Hydrogen sulfite
 Sulfite (HSO3)-
 Bisulfite
Hydrogen Sulfite

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
HSO3-

> <Canonical_Smiles>
OS(=O)[O-]

> <MMDid>
8418

> <Molecular_Formula>
HO3S

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
80.964092

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    1.8292   -3.5376    0.0000 C   0  0
    1.8333   -2.7084    0.0000 C   0  0
    1.1168   -2.2881    0.0000 C   0  0
    0.3961   -2.7012    0.0000 C   0  0
    0.3919   -3.5304    0.0000 C   0  0
    1.1084   -3.9465    0.0000 C   0  0
    5.4083   -4.7709    0.0000 C   0  0
    5.4083   -3.9417    0.0000 C   0  0
    4.6880   -3.5292    0.0000 C   0  0
    3.9718   -3.9417    0.0000 C   0  0
    3.9718   -4.7709    0.0000 C   0  0
    4.6880   -5.1876    0.0000 C   0  0
    3.2625   -3.5334    0.0000 C   0  0
    2.5458   -3.9459    0.0000 N   0  0
    1.1043   -4.7756    0.0000 C   0  0
    2.5540   -2.2953    0.0000 C   0  0
    3.2615   -2.7042    0.0000 O   0  0
    6.1250   -5.1876    0.0000 N   0  0
    6.8417   -4.7751    0.0000 C   0  0
    7.5583   -5.1917    0.0000 C   0  0
    8.2750   -4.7792    0.0000 N   0  0
    8.9875   -5.1959    0.0000 C   0  0
    9.7042   -4.7834    0.0000 C   0  0
    6.8435   -3.9459    0.0000 O   0  0
 10 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  6 15  1  0
  2  3  1  0
  2 16  1  0
  3  4  2  0
 13 17  2  0
  4  5  1  0
  7 18  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  2  0
 19 24  2  0
 12  7  1  0
  6  1  1  0
M  END
> <Source_Id>
C11483

> <Synonyms>
MEGA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MEGA

> <Canonical_Smiles>
CCNCC(=O)Nc1ccc(cc1)C(=O)Nc2c(C)cccc2C

> <MMDid>
8419

> <Molecular_Formula>
C19H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.179027

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    1.8417  -11.8793    0.0000 C   0  0
    1.8458  -11.0501    0.0000 C   0  0
    1.1293  -10.6298    0.0000 C   0  0
    0.4086  -11.0429    0.0000 C   0  0
    0.4044  -11.8721    0.0000 C   0  0
    1.1209  -12.2882    0.0000 C   0  0
    5.4208  -13.1126    0.0000 C   0  0
    5.4208  -12.2834    0.0000 C   0  0
    4.7005  -11.8709    0.0000 C   0  0
    3.9843  -12.2834    0.0000 C   0  0
    3.9843  -13.1126    0.0000 C   0  0
    4.7005  -13.5293    0.0000 C   0  0
    3.2750  -11.8751    0.0000 C   0  0
    2.5583  -12.2876    0.0000 N   0  0
    1.1168  -13.1173    0.0000 C   0  0
    2.5665  -10.6370    0.0000 C   0  0
    3.2740  -11.0459    0.0000 O   0  0
    6.1375  -13.5293    0.0000 N   0  0
    6.8542  -13.1168    0.0000 C   0  0
    7.5708  -13.5334    0.0000 C   0  0
    8.2875  -13.1209    0.0000 N   0  0
    6.8560  -12.2876    0.0000 O   0  0
 10 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  6 15  1  0
  2  3  1  0
  2 16  1  0
  3  4  2  0
 13 17  2  0
  4  5  1  0
  7 18  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 19 22  2  0
 12  7  1  0
  6  1  1  0
M  END
> <Source_Id>
C11484

> <Synonyms>
GA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA

> <Canonical_Smiles>
Cc1cccc(C)c1NC(=O)c2ccc(NC(=O)CN)cc2

> <MMDid>
8420

> <Molecular_Formula>
C17H19N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.147727

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    2.5584  -11.8793    0.0000 C   0  0
    2.5625  -11.0501    0.0000 C   0  0
    1.8460  -10.6298    0.0000 C   0  0
    1.1253  -11.0429    0.0000 C   0  0
    1.1211  -11.8721    0.0000 C   0  0
    1.8376  -12.2882    0.0000 C   0  0
    6.1375  -13.1126    0.0000 C   0  0
    6.1375  -12.2834    0.0000 C   0  0
    5.4172  -11.8709    0.0000 C   0  0
    4.7010  -12.2834    0.0000 C   0  0
    4.7010  -13.1126    0.0000 C   0  0
    5.4172  -13.5293    0.0000 C   0  0
    3.9917  -11.8751    0.0000 C   0  0
    3.2750  -12.2876    0.0000 N   0  0
    1.8335  -13.1173    0.0000 C   0  0
    3.2832  -10.6370    0.0000 C   0  0
    3.9907  -11.0459    0.0000 O   0  0
    6.8542  -13.5293    0.0000 N   0  0
 10 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  6 15  1  0
  2  3  1  0
  2 16  1  0
  3  4  2  0
 13 17  2  0
  4  5  1  0
  7 18  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
M  END
> <Source_Id>
C11485
D02892

> <Synonyms>
LY201116
 Ameltolide
Ameltolide (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
LY201116

> <Canonical_Smiles>
Cc1cccc(C)c1NC(=O)c2ccc(N)cc2

> <MMDid>
8421

> <Molecular_Formula>
C15H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.126263

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    0.5500   -7.1835    0.0000 C   0  0
    0.5541   -6.3543    0.0000 C   0  0
   -0.1624   -5.9340    0.0000 C   0  0
   -0.8831   -6.3471    0.0000 C   0  0
   -0.8873   -7.1763    0.0000 C   0  0
   -0.1708   -7.5924    0.0000 C   0  0
    4.1291   -8.4168    0.0000 C   0  0
    4.1291   -7.5876    0.0000 C   0  0
    3.4088   -7.1751    0.0000 C   0  0
    2.6926   -7.5876    0.0000 C   0  0
    2.6926   -8.4168    0.0000 C   0  0
    3.4088   -8.8335    0.0000 C   0  0
    1.9833   -7.1793    0.0000 C   0  0
    1.2666   -7.5918    0.0000 N   0  0
   -0.1749   -8.4215    0.0000 C   0  0
    1.2748   -5.9412    0.0000 C   0  0
    1.9823   -6.3501    0.0000 O   0  0
    4.8458   -8.8335    0.0000 N   0  0
    5.5625   -8.4210    0.0000 C   0  0
    6.2791   -8.8376    0.0000 C   0  0
    5.5643   -7.5918    0.0000 O   0  0
 10 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  6 15  1  0
  2  3  1  0
  2 16  1  0
  3  4  2  0
 13 17  2  0
  4  5  1  0
  7 18  1  0
  5  6  2  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 19 21  2  0
 12  7  1  0
  6  1  1  0
M  END
> <Source_Id>
C11486

> <Synonyms>
NAC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NAC

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1)C(=O)Nc2c(C)cccc2C

> <MMDid>
8422

> <Molecular_Formula>
C17H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.136828

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    3.2792  -13.0751    0.0000 C   0  0
    3.2792  -13.9042    0.0000 C   0  0
    3.9995  -14.3209    0.0000 C   0  0
    4.7115  -13.9042    0.0000 C   0  0
    4.7115  -13.0751    0.0000 C   0  0
    3.9995  -12.6626    0.0000 C   0  0
    5.4250  -12.6626    0.0000 C   0  0
    6.1417  -13.0709    0.0000 C   0  0
    6.8583  -12.6584    0.0000 N   0  0
    7.5750  -13.0667    0.0000 C   0  0
    8.2917  -12.6542    0.0000 C   0  0
    6.1435  -13.9001    0.0000 O   0  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
  8 12  2  0
M  END
> <Source_Id>
C11487

> <Synonyms>
EPA
 N-Ethylphenylacetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
EPA

> <Canonical_Smiles>
CCNC(=O)Cc1ccccc1

> <MMDid>
8423

> <Molecular_Formula>
C10H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.099714

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
    5.3988  -11.9791    0.0000 N   0  0
    6.1047  -12.3806    0.0000 C   0  0
    4.7005  -12.3806    0.0000 C   0  0
    6.1047  -13.1948    0.0000 O   0  0
    5.3968  -11.1207    0.0000 C   0  0
    4.6563  -10.6975    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  1  2  1  0
  5  6  1  0
M  END
> <Source_Id>
C11488

> <Synonyms>
HMMF
 N-Hydroxymethyl-N-methylformamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HMMF

> <Canonical_Smiles>
CN(CO)C=O

> <MMDid>
8424

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
    4.7238  -11.9333    0.0000 N   0  0
    5.4422  -12.3389    0.0000 C   0  0
    5.4422  -13.1656    0.0000 O   0  0
    4.0109  -12.3485    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
M  END
> <Source_Id>
C11489

> <Synonyms>
NMF
 N-Methylformamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NMF

> <Canonical_Smiles>
CNC=O

> <MMDid>
8425

> <Molecular_Formula>
C2H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.037114

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    6.8613  -10.6874    0.0000 N   0  0
    7.5797  -11.0931    0.0000 C   0  0
    7.5797  -11.9198    0.0000 O   0  0
    8.2940  -10.6802    0.0000 C   0  0
    6.1526  -11.1068    0.0000 C   0  0  2  0  0  0
    5.4342  -10.6970    0.0000 C   0  0
    4.7213  -11.1164    0.0000 O   0  0
    5.4287   -9.8720    0.0000 O   0  0
    6.1581  -11.9318    0.0000 C   0  0
    5.4453  -12.3470    0.0000 S   0  0
    5.4508  -13.1720    0.0000 C   0  0
    4.7421  -13.5914    0.0000 O   0  0
    6.1692  -13.5818    0.0000 N   0  0
    6.1747  -14.4068    0.0000 C   0  0
  2  4  1  0
  6  8  2  0
  1  2  1  0
  5  9  1  1
  1  5  1  0
  9 10  1  0
  2  3  2  0
 10 11  1  0
  5  6  1  0
 11 12  2  0
 11 13  1  0
  6  7  1  0
 13 14  1  0
M  END
> <Source_Id>
C11490

> <Synonyms>
AMCC
 N-Acetyl-S-(N-methylcarbamoyl)cysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AMCC

> <Canonical_Smiles>
CNC(=O)SC[C@H](NC(=O)C)C(=O)O

> <MMDid>
8426

> <Molecular_Formula>
C7H12N2O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.051779

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    2.1750  -13.1500    0.0000 C   0  0
    2.1750  -13.9791    0.0000 C   0  0
    2.8953  -14.3958    0.0000 C   0  0
    2.8953  -12.7375    0.0000 C   0  0
    3.6073  -13.1500    0.0000 C   0  0
    3.6038  -13.9791    0.0000 C   0  0
    4.3207  -14.3988    0.0000 C   0  0
    5.0411  -13.9852    0.0000 C   0  0
    5.0446  -13.1561    0.0000 C   0  0
    4.3277  -12.7405    0.0000 C   0  0
    5.7583  -12.7458    0.0000 O   0  0
    6.4750  -13.1583    0.0000 C   0  0
    6.4732  -13.9875    0.0000 C   0  0
    7.1943  -12.7470    0.0000 C   0  0
    5.7536  -14.4026    0.0000 O   0  0
    7.1909  -14.4057    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 13 15  2  0
  4  1  1  0
 13 16  1  0
M  END
> <Source_Id>
C11491

> <Synonyms>
NOP
 2-(2-Naphthalenyloxy)propanoic acid
 2-(2-Naphthoxy)propionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NOP

> <Canonical_Smiles>
CC(Oc1ccc2ccccc2c1)C(=O)O

> <MMDid>
8427

> <Molecular_Formula>
C13H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.078645

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    2.5542  -11.6750    0.0000 C   0  0
    2.5542  -12.5041    0.0000 C   0  0
    3.2745  -12.9208    0.0000 C   0  0
    3.2745  -11.2625    0.0000 C   0  0
    3.9865  -11.6750    0.0000 C   0  0
    3.9830  -12.5041    0.0000 C   0  0
    4.6999  -12.9238    0.0000 C   0  0
    5.4203  -12.5102    0.0000 C   0  0
    5.4238  -11.6811    0.0000 C   0  0
    4.7069  -11.2655    0.0000 C   0  0
    6.1375  -11.2708    0.0000 O   0  0
    6.8542  -11.6833    0.0000 C   0  0
    6.8524  -12.5125    0.0000 C   0  0
    7.5735  -11.2720    0.0000 C   0  0
    6.1328  -12.9276    0.0000 O   0  0
    7.5701  -12.9307    0.0000 O   0  0
    8.2862  -12.5211    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 13 15  2  0
  4  1  1  0
 13 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C11492

> <Synonyms>
NOPM
 2-(2-Naphthoxy)propionic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NOPM

> <Canonical_Smiles>
COC(=O)C(C)Oc1ccc2ccccc2c1

> <MMDid>
8428

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   14.2162  -16.1992    0.0000 N   0  0
   14.4689  -15.4151    0.0000 N   0  0
   13.8037  -14.9242    0.0000 C   0  0
   13.1346  -15.4151    0.0000 N   0  0
   13.3913  -16.1992    0.0000 C   0  0
   15.1833  -14.1750    0.0000 C   0  0
   15.1833  -15.0000    0.0000 C   0  0
   15.9037  -15.4167    0.0000 C   0  0
   16.6157  -15.0000    0.0000 C   0  0
   16.6157  -14.1750    0.0000 C   0  0
   15.9037  -13.7666    0.0000 C   0  0
   17.3250  -15.4167    0.0000 C   0  0
   18.0375  -15.0000    0.0000 C   0  0
   18.7500  -15.4167    0.0000 C   0  0
   19.4625  -15.0000    0.0000 O   0  0
   14.4667  -13.7666    0.0000 F   0  0
   17.3250  -13.7625    0.0000 Cl  0  0
   18.0333  -14.1750    0.0000 Cl  0  0
   18.7458  -16.2416    0.0000 O   0  0
   12.4209  -14.9958    0.0000 C   0  0
   11.7083  -15.4125    0.0000 F   0  0
   12.9708  -16.9084    0.0000 C   0  0
   13.7958  -14.0959    0.0000 O   0  0
   12.4167  -14.1709    0.0000 F   0  0
 12 13  1  0
  2  3  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  6 16  1  0
  7  8  1  0
 10 17  1  0
  8  9  2  0
 13 18  1  0
  9 10  1  0
 14 19  2  0
  7  2  1  0
 10 11  2  0
  4 20  1  0
 11  6  1  0
 20 21  1  0
  5 22  1  0
  9 12  1  0
  3 23  2  0
  1  2  1  0
 20 24  1  0
M  END
> <Source_Id>
C11493

> <Synonyms>
Carfentrazone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carfentrazone

> <Canonical_Smiles>
CC1=NN(C(=O)N1C(F)F)c2cc(CC(Cl)C(=O)O)c(Cl)cc2F

> <MMDid>
8429

> <Molecular_Formula>
C13H10Cl2F3N3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.00513202

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    6.2497   -8.0544    0.0000 C   0  0
    6.0345   -8.8506    0.0000 N   0  0
    6.7255   -9.3042    0.0000 C   0  0
    7.3692   -8.7856    0.0000 C   0  0
    7.0736   -8.0142    0.0000 N   0  0
    4.1042   -6.8125    0.0000 C   0  0
    4.1042   -7.6417    0.0000 C   0  0
    4.8204   -8.0542    0.0000 C   0  0
    5.5366   -7.6417    0.0000 C   0  0
    5.5366   -6.8125    0.0000 C   0  0
    4.8204   -6.3958    0.0000 C   0  0
    6.2500   -6.4000    0.0000 C   0  0
    6.9667   -6.8167    0.0000 O   0  0
    6.2459   -5.5708    0.0000 O   0  0
    7.6834   -6.3958    0.0000 C   0  0
    8.0792   -9.2000    0.0000 C   0  0
    8.7959   -8.7833    0.0000 C   0  0
    8.0750  -10.0292    0.0000 C   0  0
    7.9500   -8.1917    0.0000 C   0  0
    6.7209  -10.1333    0.0000 O   0  0
    3.3834   -8.0500    0.0000 C   0  0
  3 20  2  0
  9 10  1  0
  7 21  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
  3  4  1  0
 13 15  1  0
  9  1  1  0
  4  5  1  0
  4 16  1  0
  5  1  2  0
 16 17  1  0
  6  7  2  0
 16 18  1  0
  7  8  1  0
  4 19  1  0
  8  9  2  0
M  END
> <Source_Id>
C11494

> <Synonyms>
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate

> <Canonical_Smiles>
COC(=O)c1ccc(C)cc1C2=NC(C)(C(C)C)C(=O)N2

> <MMDid>
8430

> <Molecular_Formula>
C16H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.147393

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   16.4705  -15.1419    0.0000 C   0  0
   16.2553  -15.9381    0.0000 N   0  0
   16.9463  -16.3917    0.0000 C   0  0
   17.5900  -15.8731    0.0000 C   0  0
   17.2944  -15.1017    0.0000 N   0  0
   14.3250  -13.9000    0.0000 C   0  0
   14.3250  -14.7292    0.0000 C   0  0
   15.0412  -15.1417    0.0000 C   0  0
   15.7574  -14.7292    0.0000 C   0  0
   15.7574  -13.9000    0.0000 C   0  0
   15.0412  -13.4833    0.0000 C   0  0
   16.4708  -13.4875    0.0000 C   0  0
   17.1875  -13.9042    0.0000 O   0  0
   16.4667  -12.6583    0.0000 O   0  0
   17.9042  -13.4833    0.0000 C   0  0
   18.3000  -16.2875    0.0000 C   0  0
   19.0167  -15.8708    0.0000 C   0  0
   18.2958  -17.1167    0.0000 C   0  0
   18.1708  -15.2792    0.0000 C   0  0
   16.9417  -17.2208    0.0000 O   0  0
   13.6099  -13.4887    0.0000 C   0  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
  3  4  1  0
 13 15  1  0
  9  1  1  0
  4  5  1  0
  4 16  1  0
  5  1  2  0
 16 17  1  0
  6  7  2  0
 16 18  1  0
  7  8  1  0
  4 19  1  0
  8  9  2  0
  3 20  2  0
  9 10  1  0
  6 21  1  0
M  END
> <Source_Id>
C11495

> <Synonyms>
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate

> <Canonical_Smiles>
COC(=O)c1cc(C)ccc1C2=NC(C)(C(C)C)C(=O)N2

> <MMDid>
8431

> <Molecular_Formula>
C16H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.147393

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
   -1.1042   -4.1375    0.0000 C   0  0
   -0.3875   -4.5458    0.0000 C   0  0
    0.3292   -4.1333    0.0000 S   0  0
    1.0417   -4.5417    0.0000 C   0  0
    1.7583   -4.1292    0.0000 C   0  0  1  0  0  0
    2.4750   -4.5375    0.0000 C   0  0
    1.7542   -3.3000    0.0000 O   0  0
   -1.9333   -4.1333    0.0000 S   0  0
   -1.9375   -3.3042    0.0000 O   0  0
   -2.7625   -4.1292    0.0000 O   0  0
   -1.9375   -4.9625    0.0000 O   0  0
  5  6  1  6
  1  2  1  0
  5  7  1  0
  3  4  1  0
  1  8  1  0
  8  9  2  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  1  0
M  END
> <Source_Id>
C11496

> <Synonyms>
(R)-2-Hydroxypropyl-CoM
 2-(R)-Hydroxypropyl-CoM

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-Hydroxypropyl-CoM

> <Canonical_Smiles>
C[C@@H](O)CSCCS(=O)(=O)O

> <MMDid>
8432

> <Molecular_Formula>
C5H12O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.017702

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    1.3833   -5.9292    0.0000 C   0  0
    2.1000   -6.3375    0.0000 C   0  0
    2.8167   -5.9250    0.0000 S   0  0
    3.5292   -6.3333    0.0000 C   0  0
    4.2458   -5.9208    0.0000 C   0  0
    4.9625   -6.3292    0.0000 C   0  0
    0.5542   -5.9292    0.0000 S   0  0
    4.2417   -5.0917    0.0000 O   0  0
    0.5500   -5.1000    0.0000 O   0  0
   -0.2750   -5.9250    0.0000 O   0  0
    0.5500   -6.7583    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  1  7  1  0
  3  4  1  0
  5  8  2  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  7 11  1  0
M  END
> <Source_Id>
C11497
DB03163

> <Synonyms>
2-Oxopropyl-CoM
 2-(2-Oxopropylthio)ethanesulfonate
(2-[2-Ketopropylthio]Ethanesulfonate

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Oxopropyl-CoM

> <Canonical_Smiles>
CC(=O)CSCCS(=O)(=O)O

> <MMDid>
8433

> <Molecular_Formula>
C5H10O4S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.002052

$$$$

  SciTegic01210910582D

 11 10  0  0  1  0            999 V2000
    0.7167   -3.9292    0.0000 C   0  0
    1.4333   -4.3375    0.0000 C   0  0
    2.1500   -3.9250    0.0000 S   0  0
    2.8625   -4.3333    0.0000 C   0  0
    3.5792   -3.9208    0.0000 C   0  0  2  0  0  0
    4.2958   -4.3292    0.0000 C   0  0
   -0.1125   -3.9292    0.0000 S   0  0
    3.5750   -3.0917    0.0000 O   0  0
   -0.1167   -3.1000    0.0000 O   0  0
   -0.9417   -3.9292    0.0000 O   0  0
   -0.1167   -4.7583    0.0000 O   0  0
  5  6  1  1
  1  2  1  0
  1  7  1  0
  3  4  1  0
  5  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  7 11  1  0
M  END
> <Source_Id>
C11498

> <Synonyms>
(S)-2-Hydroxypropyl-CoM
 2-(S)-Hydroxypropyl-CoM

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-2-Hydroxypropyl-CoM

> <Canonical_Smiles>
C[C@H](O)CSCCS(=O)(=O)O

> <MMDid>
8434

> <Molecular_Formula>
C5H12O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.017702

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    3.1583  -12.3083    0.0000 O   0  0
    3.8750  -11.8958    0.0000 C   0  0
    4.5875  -12.3083    0.0000 C   0  0  1  0  0  0
    5.3041  -11.8958    0.0000 C   0  0
    6.1333  -11.8958    0.0000 S   0  0
    3.8708  -11.0666    0.0000 O   0  0
    4.5875  -13.1375    0.0000 O   0  0
    6.1291  -11.0666    0.0000 O   0  0
    6.9625  -11.8958    0.0000 O   0  0
    6.1291  -12.7250    0.0000 O   0  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  3  7  1  1
  3  4  1  0
  5  8  2  0
  5  9  2  0
  4  5  1  0
  5 10  1  0
M  END
> <Source_Id>
C11499

> <Synonyms>
(S)-3-Sulfolactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-3-Sulfolactate

> <Canonical_Smiles>
O[C@H](CS(=O)(=O)O)C(=O)O

> <MMDid>
8435

> <Molecular_Formula>
C3H6O6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.988511

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    5.2687  -11.5249    0.0000 N   0  0
    6.4602  -10.9212    0.0000 N   0  0
    5.6452  -10.7890    0.0000 C   0  0
    4.2249  -12.5709    0.0000 C   0  0  1  0  0  0
    4.4817  -11.7825    0.0000 C   0  0  1  0  0  0
    3.8083  -11.2917    0.0000 O   0  0
    3.1391  -11.7825    0.0000 C   0  0  1  0  0  0
    3.3958  -12.5709    0.0000 C   0  0  1  0  0  0
    6.5892  -11.7360    0.0000 C   0  0
    5.8528  -12.1051    0.0000 C   0  0
    5.8062  -12.9280    0.0000 N   0  0
    6.4961  -13.3819    0.0000 C   0  0
    7.2326  -13.0086    0.0000 N   0  0
    7.2791  -12.1857    0.0000 C   0  0
    2.3500  -11.5246    0.0000 C   0  0
    2.9074  -13.2388    0.0000 O   0  0
    4.7133  -13.2389    0.0000 O   0  0
    8.0201  -11.8144    0.0000 N   0  0
    1.6250  -11.9333    0.0000 O   0  0
  1 10  1  0
  9  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  7 15  1  1
  6  7  1  0
  8 16  1  6
  7  8  1  0
  4 17  1  6
  8  4  1  0
 14 18  1  0
  5  1  1  1
 15 19  2  0
M  END
> <Source_Id>
C11500

> <Synonyms>
5'-Dehydroadenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-Dehydroadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](C=O)[C@@H](O)[C@H]3O

> <MMDid>
8436

> <Molecular_Formula>
C10H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.081105

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    5.2729  -11.5207    0.0000 N   0  0
    6.4602  -10.9128    0.0000 N   0  0
    5.6452  -10.7848    0.0000 C   0  0
    4.2249  -12.5626    0.0000 C   0  0
    4.4859  -11.7784    0.0000 C   0  0  1  0  0  0
    3.8124  -11.2875    0.0000 O   0  0
    3.1391  -11.7784    0.0000 C   0  0  1  0  0  0
    3.3958  -12.5626    0.0000 C   0  0  1  0  0  0
    6.5892  -11.7277    0.0000 C   0  0
    5.8528  -12.1010    0.0000 C   0  0
    5.8062  -12.9238    0.0000 N   0  0
    6.4961  -13.3735    0.0000 C   0  0
    7.2326  -13.0044    0.0000 N   0  0
    7.2791  -12.1816    0.0000 C   0  0
    2.3500  -11.5204    0.0000 C   0  0
    2.9116  -13.2346    0.0000 O   0  0
    4.7133  -13.2347    0.0000 O   0  0
    8.0201  -11.8103    0.0000 N   0  0
    1.6250  -11.9292    0.0000 O   0  0
  1 10  1  0
  9  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
  5  6  1  0
  7 15  1  1
  6  7  1  0
  8 16  1  6
  7  8  1  0
  4 17  2  0
  8  4  1  0
 14 18  1  0
  5  1  1  1
 15 19  1  0
M  END
> <Source_Id>
C11501

> <Synonyms>
9-Riburonosyladenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Riburonosyladenine

> <Canonical_Smiles>
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)C3=O)C2N=CN1

> <MMDid>
8437

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910582D

 64 67  0  0  0  0            999 V2000
    0.0917  -13.1750    0.0000 C   0  0
   -0.7375  -13.1708    0.0000 C   0  0  1  0  0  0
   -1.1578  -13.8874    0.0000 C   0  0  2  0  0  0
   -0.7447  -14.6081    0.0000 C   0  0  1  0  0  0
    0.0844  -14.6123    0.0000 C   0  0  2  0  0  0
    0.5006  -13.8957    0.0000 C   0  0  1  0  0  0
    1.7583  -11.7375    0.0000 C   0  0  1  0  0  0
    2.1667  -11.0208    0.0000 C   0  0  2  0  0  0
    1.7502  -10.3047    0.0000 C   0  0  1  0  0  0
    0.9212  -10.3094    0.0000 C   0  0  2  0  0  0
    0.5087  -11.0302    0.0000 O   0  0
    0.9293  -11.7422    0.0000 C   0  0  2  0  0  0
    6.7458  -11.7625    0.0000 O   0  0
    7.1625  -12.4792    0.0000 C   0  0
    6.7500  -13.1958    0.0000 C   0  0  1  0  0  0
    7.1667  -13.9125    0.0000 N   0  0
    6.7542  -14.6292    0.0000 C   0  0
    7.1667  -15.3458    0.0000 C   0  0
    5.9250  -14.6292    0.0000 O   0  0
    5.9208  -13.1917    0.0000 C   0  0
    5.5042  -12.4708    0.0000 S   0  0
    4.6750  -12.4667    0.0000 S   0  0
    4.2542  -13.1833    0.0000 C   0  0
    3.4250  -13.1792    0.0000 C   0  0  1  0  0  0
    3.0083  -12.4583    0.0000 C   0  0
    3.0118  -13.8974    0.0000 N   0  0
    3.4167  -11.7375    0.0000 O   0  0
    3.4167  -14.6125    0.0000 C   0  0
    2.9958  -15.3292    0.0000 C   0  0
    4.2458  -14.6125    0.0000 O   0  0
    7.9917  -12.4774    0.0000 N   0  0
    8.3958  -11.7542    0.0000 C   0  0
    9.2248  -11.7447    0.0000 C   0  0  2  0  0  0
    9.6331  -11.0257    0.0000 O   0  0
    9.2083  -10.3120    0.0000 C   0  0  1  0  0  0
    8.3794  -10.3214    0.0000 C   0  0  2  0  0  0
    7.9752  -11.0446    0.0000 C   0  0  2  0  0  0
    9.6496  -12.4585    0.0000 O   0  0
   10.0542  -13.1750    0.0000 C   0  0  2  0  0  0
    9.6396  -13.8857    0.0000 C   0  0  1  0  0  0
   10.0441  -14.6021    0.0000 C   0  0  1  0  0  0
   10.8674  -14.6080    0.0000 C   0  0  2  0  0  0
   11.2862  -13.8973    0.0000 C   0  0  1  0  0  0
   10.8775  -13.1808    0.0000 C   0  0  1  0  0  0
   12.1153  -13.9032    0.0000 O   0  0
    9.6265  -15.3178    0.0000 O   0  0
    8.8104  -13.8798    0.0000 O   0  0
    9.6168   -9.5886    0.0000 C   0  0
    7.1461  -11.0541    0.0000 O   0  0
    7.9587   -9.6076    0.0000 O   0  0
   11.2992  -12.4651    0.0000 O   0  0
   11.2790  -15.3295    0.0000 O   0  0
    9.1958   -8.8667    0.0000 O   0  0
    2.1792  -12.4619    0.0000 N   0  0
    0.5083  -12.4583    0.0000 O   0  0
    2.9958  -11.0161    0.0000 O   0  0
    0.5005   -9.5931    0.0000 C   0  0
   -1.9869  -13.8832    0.0000 O   0  0
    0.4933  -15.3330    0.0000 O   0  0
    1.3297  -13.8999    0.0000 O   0  0
   -1.1650  -15.3247    0.0000 O   0  0
   -1.1506  -12.4501    0.0000 O   0  0
    2.1586   -9.5837    0.0000 O   0  0
    0.9125   -8.8708    0.0000 O   0  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  5  6  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 17 19  2  0
 33 38  1  6
  7  8  1  0
 39 38  1  1
 15 20  1  1
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 10 11  1  0
 43 45  1  1
 22 23  1  0
 41 46  1  1
 11 12  1  0
 40 47  1  1
 24 23  1  6
 35 48  1  1
 12  7  1  0
 37 49  1  1
 24 25  1  0
 36 50  1  6
  6  1  1  0
 44 51  1  6
 24 26  1  0
 42 52  1  6
 48 53  1  0
 25 27  2  0
 25 54  1  0
  7 54  1  6
 13 14  2  0
 12 55  1  1
 55  1  1  0
 26 28  1  0
  8 56  1  6
  1  2  1  0
 10 57  1  6
 28 29  1  0
  3 58  1  6
 14 15  1  0
  5 59  1  6
 28 30  2  0
  6 60  1  6
  2  3  1  0
  4 61  1  1
 14 31  1  0
  2 62  1  1
 15 16  1  0
  9 63  1  1
 31 32  1  0
 57 64  1  0
M  END
> <Source_Id>
C11502

> <Synonyms>
Mycothione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycothione

> <Canonical_Smiles>
CC(=O)N[C@@H](CSSC[C@H](NC(=O)C)C(=O)NC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC4[C@H](O)[C@H](O)[C@@H](O)[
C@H](O)[C@H]4O

> <MMDid>
8438

> <Molecular_Formula>
C34H58N4O24S2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.288248

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    2.8708   -3.1667    0.0000 C   0  0
    2.8708   -3.9958    0.0000 C   0  0
    3.5912   -4.4083    0.0000 C   0  0
    3.5912   -2.7500    0.0000 C   0  0
    4.3074   -3.1667    0.0000 C   0  0
    4.3038   -3.9958    0.0000 C   0  0
    5.0165   -4.4114    0.0000 C   0  0
    5.7369   -4.0019    0.0000 C   0  0
    5.7405   -3.1728    0.0000 C   0  0
    5.0236   -2.7531    0.0000 N   0  0
    6.4538   -4.4175    0.0000 O   0  0
    5.0130   -5.2405    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
  1  2  2  0
  7 12  2  0
M  END
> <Source_Id>
C11503

> <Synonyms>
3-Hydroxy-1H-quinolin-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-1H-quinolin-4-one

> <Canonical_Smiles>
OC1=CNc2ccccc2C1=O

> <MMDid>
8439

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -1.2083   -0.4958    0.0000 C   0  0
   -1.2083   -1.3250    0.0000 C   0  0
   -0.4880   -1.7375    0.0000 C   0  0
   -0.4880   -0.0792    0.0000 C   0  0
    0.2282   -0.4958    0.0000 C   0  0
    0.2247   -1.3250    0.0000 C   0  0
    0.9374   -1.7405    0.0000 C   0  0
    1.6578   -1.3311    0.0000 C   0  0
    1.6613   -0.5019    0.0000 C   0  0
    0.9444   -0.0822    0.0000 N   0  0
    2.3746   -1.7466    0.0000 O   0  0
    0.9339   -2.5697    0.0000 O   0  0
    2.3779   -0.0931    0.0000 C   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
  1  2  2  0
  7 12  2  0
  2  3  1  0
  9 13  1  0
M  END
> <Source_Id>
C11504

> <Synonyms>
3-Hydroxy-2-methyl-1H-quinolin-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-methyl-1H-quinolin-4-one

> <Canonical_Smiles>
CC1=C(O)C(=O)c2ccccc2N1

> <MMDid>
8440

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
    2.1792   -2.4208    0.0000 C   0  0
    2.8936   -2.0083    0.0000 C   0  0
    3.6081   -2.4208    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
M  END
> <Source_Id>
C11505
PROPENE

> <Synonyms>
Propene
propylene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Propene

> <Canonical_Smiles>
CC=C

> <MMDid>
8441

> <Molecular_Formula>
C3H6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
42.04695

$$$$

  SciTegic01210910582D

  4  4  0  0  1  0            999 V2000
    1.3875   -5.2167    0.0000 C   0  0
    2.2125   -5.2167    0.0000 C   0  0  2  0  0  0
    1.7958   -4.5000    0.0000 O   0  0
    2.9276   -5.6281    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  2  1  0
  2  4  1  6
M  END
> <Source_Id>
C11506

> <Synonyms>
(R)-1,2-Epoxypropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-1,2-Epoxypropane

> <Canonical_Smiles>
C[C@@H]1CO1

> <MMDid>
8442

> <Molecular_Formula>
C3H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.041865

$$$$

  SciTegic01210910582D

  4  4  0  0  1  0            999 V2000
    1.5958   -5.4250    0.0000 C   0  0
    2.4208   -5.4250    0.0000 C   0  0  1  0  0  0
    2.0042   -4.7083    0.0000 O   0  0
    3.1359   -5.8364    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  2  1  0
  2  4  1  1
M  END
> <Source_Id>
C11507

> <Synonyms>
(S)-1,2-Epoxypropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-1,2-Epoxypropane

> <Canonical_Smiles>
C[C@H]1CO1

> <MMDid>
8443

> <Molecular_Formula>
C3H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.041865

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    8.3539   -7.4226    0.0000 C   0  0
    7.6250   -7.7805    0.0000 C   0  0
    8.3677   -6.6248    0.0000 C   0  0  1  0  0  0
    9.7571   -7.4502    0.0000 C   0  0
    6.9574   -7.4261    0.0000 C   0  0
    7.6560   -8.6473    0.0000 C   0  0
    9.0731   -6.2331    0.0000 C   0  0  2  0  0  0
    7.6698   -6.2158    0.0000 C   0  0
    8.3608   -5.8131    0.0000 C   0  0
    9.7675   -6.6420    0.0000 C   0  0
    6.2527   -7.8288    0.0000 C   0  0  2  0  0  0
    6.9643   -6.6144    0.0000 C   0  0
    6.9547   -9.0493    0.0000 C   0  0
    9.0834   -5.4172    0.0000 C   0  0  1  0  0  0
    6.2492   -8.6439    0.0000 C   0  0  1  0  0  0
    5.5514   -7.4226    0.0000 C   0  0
    6.2458   -7.0171    0.0000 C   0  0
    9.7916   -5.0222    0.0000 C   0  0
    8.3849   -5.0049    0.0000 C   0  0
    5.5514   -9.0459    0.0000 C   0  0  1  0  0  0
    4.8459   -7.8288    0.0000 C   0  0
   10.4936   -5.4345    0.0000 C   0  0
    4.8459   -8.6439    0.0000 C   0  0  2  0  0  0
    5.5549   -9.8610    0.0000 C   0  0
   11.1984   -5.0394    0.0000 C   0  0
    4.1446   -9.0459    0.0000 O   0  0
   11.9004   -5.4517    0.0000 C   0  0
   11.2087   -4.2243    0.0000 C   0  0
   12.6086   -5.0567    0.0000 C   0  0
   11.8901   -6.2634    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 20 24  1  6
 22 25  1  0
 23 26  1  1
 25 27  1  0
 25 28  2  0
 27 29  1  0
 27 30  1  0
  7 10  1  1
  8 12  1  0
 15 13  1  1
 21 23  1  0
  1  2  1  0
M  END
> <Source_Id>
C11508
HMDB06928
C11508

> <Synonyms>
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol
 delta8,14 -Sterol
Delta 8,14 -Sterol
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3

> <MMDid>
8444

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    3.9156  -12.1820    0.0000 C   0  0
    4.6069  -12.5780    0.0000 C   0  0
    3.2355  -12.5849    0.0000 C   0  0  2  0  0  0
    3.9087  -11.3797    0.0000 C   0  0
    5.3057  -12.1751    0.0000 C   0  0  1  0  0  0
    4.5966  -13.4424    0.0000 C   0  0
    3.2355  -13.3726    0.0000 C   0  0  1  0  0  0
    2.5477  -12.1924    0.0000 C   0  0
    3.1245  -11.8661    0.0000 C   0  0
    4.6034  -10.9768    0.0000 C   0  0
    5.3092  -11.3728    0.0000 C   0  0  2  0  0  0
    6.6944  -12.1613    0.0000 C   0  0
    3.9225  -13.7728    0.0000 C   0  0
    2.5477  -13.7763    0.0000 C   0  0  2  0  0  0
    1.8745  -12.5849    0.0000 C   0  0
    5.9997  -10.9734    0.0000 C   0  0  2  0  0  0
    5.2809  -10.5498    0.0000 C   0  0
    6.6944  -11.3763    0.0000 C   0  0
    1.8745  -13.3726    0.0000 C   0  0  2  0  0  0
    3.0092  -14.6724    0.0000 C   0  0
    2.1103  -14.6027    0.0000 C   0  0
    6.0031  -10.1884    0.0000 C   0  0  1  0  0  0
    1.1935  -13.7660    0.0000 O   0  0
    6.6841   -9.8034    0.0000 C   0  0
    5.3299   -9.8000    0.0000 C   0  0
    7.3573  -10.1918    0.0000 C   0  0
    7.3573  -10.9768    0.0000 C   0  0
    8.3921  -10.9803    0.0000 C   0  0
    8.7846  -10.3070    0.0000 C   0  0
    8.7846  -11.6578    0.0000 C   0  0
    1.1756  -14.6349    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  1
 14 21  1  6
 16 22  1  0
 19 23  1  1
 22 24  1  0
 22 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  7 13  1  1
 10 11  1  0
 15 19  1  0
 16 18  1  1
 21 31  2  0
  1  2  1  0
M  END
> <Source_Id>
C11509
C11509

> <Synonyms>
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C=O)C3CC[C@]12C

> <MMDid>
8445

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    2.7667   -4.0250    0.0000 C   0  0
    2.7667   -4.8542    0.0000 C   0  0
    3.4870   -5.2667    0.0000 C   0  0
    4.2032   -4.8542    0.0000 C   0  0
    4.2032   -4.0250    0.0000 C   0  0
    3.4870   -3.6083    0.0000 C   0  0
    3.4881   -2.7792    0.0000 O   0  0
    4.9221   -3.6089    0.0000 Cl  0  0
    2.0482   -3.6080    0.0000 Cl  0  0
    3.4881   -6.0958    0.0000 Cl  0  0
    4.2072   -2.3676    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  1  9  1  0
  3  4  2  0
  3 10  1  0
  4  5  1  0
  7 11  1  0
M  END
> <Source_Id>
C11510
TRICHLOROANISOLE

> <Synonyms>
2,4.6-Trichloroanisole
trichloroanisole

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,4.6-Trichloroanisole

> <Canonical_Smiles>
COc1c(Cl)cc(Cl)cc1Cl

> <MMDid>
8446

> <Molecular_Formula>
C7H5Cl3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.94059813

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   16.6461  -15.0500    0.0000 C   0  0  1  0  0  0
   17.3783  -15.4247    0.0000 C   0  0  1  0  0  0
   15.9664  -15.4986    0.0000 C   0  0
   16.6496  -14.2087    0.0000 O   0  0
   18.1105  -15.0603    0.0000 C   0  0
   17.3672  -16.3142    0.0000 N   0  0
   15.9595  -16.2652    0.0000 O   0  0
   15.2059  -15.1307    0.0000 O   0  0
   18.8109  -15.4909    0.0000 O   0  0
   18.1105  -14.2440    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
C11511

> <Synonyms>
threo-3-Hydroxy-L-aspartate
 L-threo-3-Hydroxyaspartate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
threo-3-Hydroxy-L-aspartate

> <Canonical_Smiles>
N[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
8447

> <Molecular_Formula>
C4H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.032424

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   15.0721  -14.4359    0.0000 C   0  0  2  0  0  0
   15.0686  -15.2566    0.0000 C   0  0  2  0  0  0
   14.2928  -14.1876    0.0000 C   0  0
   15.9031  -13.7014    0.0000 C   0  0
   14.3031  -15.5083    0.0000 C   0  0
   15.7755  -15.6600    0.0000 C   0  0
   13.8169  -14.8531    0.0000 C   0  0
   14.0273  -13.3911    0.0000 O   0  0
   16.6066  -14.1152    0.0000 C   0  0
   16.4790  -15.2566    0.0000 C   0  0
   17.4135  -14.1152    0.0000 C   0  0
   17.1824  -15.6600    0.0000 O   0  0
   18.1135  -13.7014    0.0000 C   0  0
   18.8100  -14.1049    0.0000 C   0  0
   16.4750  -14.5458    0.0000 O   0  0
   17.8957  -15.2455    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  5  7  1  0
 10 15  2  0
  1  2  1  0
 12 16  1  0
M  END
> <Source_Id>
C11512
LMFA02020010

> <Synonyms>
Methyl jasmonate
 (-)-Methyl jasmonate
LMFA02020010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methyl jasmonate

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O

> <MMDid>
8448

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
    3.4520  -12.1245    0.0000 C   0  0
    2.7680  -12.5299    0.0000 C   0  0  2  0  0  0
    4.1422  -12.5264    0.0000 C   0  0
    2.7645  -11.7500    0.0000 C   0  0
    3.4693  -11.2411    0.0000 C   0  0
    2.7680  -13.3236    0.0000 C   0  0  2  0  0  0
    2.0770  -12.1383    0.0000 C   0  0
    4.8401  -12.1176    0.0000 C   0  0  1  0  0  0
    4.1326  -13.2829    0.0000 C   0  0
    4.1395  -10.9219    0.0000 C   0  0
    2.0770  -13.7186    0.0000 C   0  0
    3.4589  -13.7152    0.0000 C   0  0
    1.4040  -12.5299    0.0000 C   0  0
    4.8435  -11.3135    0.0000 C   0  0  2  0  0  0
    6.2212  -12.1245    0.0000 C   0  0
    4.8401  -12.8974    0.0000 C   0  0
    1.4040  -13.3236    0.0000 C   0  0  2  0  0  0
    1.4143  -14.2897    0.0000 C   0  0
    2.0708  -14.6158    0.0000 C   0  0
    5.5345  -10.9184    0.0000 C   0  0
    4.8401  -10.5336    0.0000 C   0  0
    6.2281  -11.3238    0.0000 C   0  0
    0.7234  -13.7083    0.0000 O   0  0
    5.5310  -10.1143    0.0000 C   0  0  2  0  0  0
    6.2385   -9.7089    0.0000 C   0  0
    4.8608   -9.7193    0.0000 C   0  0
    6.9398  -10.1178    0.0000 C   0  0
    7.6500   -9.7000    0.0000 C   0  0  2  0  0  0
    8.3625  -10.1125    0.0000 C   0  0
    8.3615  -10.9375    0.0000 C   0  0
    9.0775   -9.7009    0.0000 C   0  0
    7.6471   -8.8750    0.0000 C   0  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
  8 14  1  0
  8 15  1  0
  8 16  1  6
 11 17  1  0
 11 18  1  0
 11 19  1  0
 14 20  1  0
 14 21  1  1
 15 22  1  0
 17 23  1  1
 24 20  1  1
 24 25  1  0
 24 26  1  0
 25 27  2  0
  2  4  1  1
  9 12  1  0
 10 14  1  0
 13 17  1  0
 20 22  1  0
 27 28  1  0
  1  2  1  0
 28 29  1  0
  1  3  1  0
 29 30  2  0
  1  4  1  0
 29 31  1  0
  1  5  1  0
 28 32  1  1
M  END
> <Source_Id>
C11513

> <Synonyms>
(24R)-24-Methylcycloarta-25-en-3-beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(24R)-24-Methylcycloarta-25-en-3-beta-ol

> <Canonical_Smiles>
C[C@@H](\C=C\[C@@H](C)C(=C)C)C1CC[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]12C

> <MMDid>
8449

> <Molecular_Formula>
C31H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.386165

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    6.9333  -11.4792    0.0000 O   0  0
    6.2125  -11.0667    0.0000 C   0  0
    5.4917  -11.4750    0.0000 C   0  0
    5.4875  -12.3042    0.0000 C   0  0
    6.2042  -12.7208    0.0000 C   0  0
    6.2000  -13.5500    0.0000 C   0  0
    6.9167  -13.9625    0.0000 O   0  0
    5.4792  -13.9583    0.0000 O   0  0
    4.7708  -12.7167    0.0000 C   0  0
    4.7667  -13.5458    0.0000 O   0  0
    6.2143  -10.2375    0.0000 O   0  0
    4.0544  -12.2962    0.0000 O   0  0
    5.4750  -14.7833    0.0000 C   0  0
  6  7  2  0
  3  4  2  0
  6  8  1  0
  4  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  2 11  2  0
  5  6  1  0
  9 12  1  0
  1  2  1  0
  8 13  1  0
M  END
> <Source_Id>
C11515

> <Synonyms>
(E)-2-(Methoxycarbonylmethyl)butenedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-2-(Methoxycarbonylmethyl)butenedioate

> <Canonical_Smiles>
COC(=O)C\C(=C/C(=O)O)\C(=O)O

> <MMDid>
8450

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   -0.3708   -3.9458    0.0000 C   0  0  1  0  0  0
   -1.0875   -3.5333    0.0000 O   0  0
   -1.8031   -3.9477    0.0000 C   0  0  1  0  0  0
   -1.8020   -4.7746    0.0000 C   0  0  2  0  0  0
   -1.0853   -5.1871    0.0000 C   0  0  1  0  0  0
   -0.3697   -4.7727    0.0000 C   0  0  2  0  0  0
   -1.0750   -2.7125    0.0000 O   0  0
   -0.3625   -2.3000    0.0000 C   0  0
    0.3500   -2.7125    0.0000 C   0  0
    1.0625   -2.3000    0.0000 C   0  0
    1.7750   -2.7125    0.0000 O   0  0
    2.6000   -2.7125    0.0000 P   0  0
    0.3458   -3.5375    0.0000 O   0  0
   -0.3625   -1.4750    0.0000 O   0  0
    3.4250   -2.7125    0.0000 O   0  0
    2.5958   -1.8875    0.0000 O   0  0
    2.5958   -3.5375    0.0000 O   0  0
   -2.5159   -5.1881    0.0000 O   0  0
   -2.5181   -3.5362    0.0000 C   0  0
   -1.0842   -6.0121    0.0000 O   0  0
    0.3453   -5.1843    0.0000 O   0  0
   -3.2375   -3.9417    0.0000 O   0  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
  9 13  1  0
  8 14  2  0
  1  2  1  0
 12 15  1  0
  7  8  1  0
 12 16  2  0
  2  3  1  0
 12 17  1  0
  1 13  1  6
  8  9  1  0
  4 18  1  6
  3  4  1  0
  3 19  1  1
  9 10  1  0
  5 20  1  1
  4  5  1  0
  6 21  1  1
 10 11  1  0
 19 22  1  0
M  END
> <Source_Id>
C11516

> <Synonyms>
2-(alpha-D-Mannosyl)-3-phosphoglycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(alpha-D-Mannosyl)-3-phosphoglycerate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC(COP(=O)(O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8451

> <Molecular_Formula>
C9H17O12P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.045767

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    4.6972  -11.1250    0.0000 N   0  0
    4.6956  -11.9542    0.0000 C   0  0
    3.9761  -12.3653    0.0000 C   0  0
    3.9745  -13.1945    0.0000 C   0  0
    4.6923  -13.6125    0.0000 C   0  0
    5.4076  -13.1973    0.0000 C   0  0
    5.4092  -12.3681    0.0000 C   0  0
    5.4125  -10.7098    0.0000 C   0  0
    6.1303  -11.1278    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  1  2  1  0
  1  8  1  0
  8  9  2  0
M  END
> <Source_Id>
C11519
N-CYCLOHEXYLFORMAMIDE
DB03559

> <Synonyms>
N-Cyclohexylformamide
N-cyclohexylformamide
Cyclohexylformamide

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
N-Cyclohexylformamide

> <Canonical_Smiles>
O=CNC1CCCCC1

> <MMDid>
8452

> <Molecular_Formula>
C7H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.099714

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    5.0680  -11.4750    0.0000 N   0  3
    5.0696  -10.6458    0.0000 C   0  5
    5.0664  -12.3041    0.0000 C   0  0
    4.3470  -12.7194    0.0000 C   0  0
    4.3454  -13.5486    0.0000 C   0  0
    5.0631  -13.9625    0.0000 C   0  0
    5.7826  -13.5514    0.0000 C   0  0
    5.7842  -12.7222    0.0000 C   0  0
  1  3  1  0
  1  2  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C11520
CYCLOHEXYL-ISOCYANIDE

> <Synonyms>
Cyclohexyl isocyanide
cyclohexyl-isocyanide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyclohexyl isocyanide

> <Canonical_Smiles>
[C-]#[N+]C1CCCCC1

> <MMDid>
8453

> <Molecular_Formula>
C7H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.089149

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   11.0487  -13.6878    0.0000 S   0  0
   11.0445  -12.8337    0.0000 O   0  0
   10.1987  -13.6837    0.0000 O   0  0
   11.0445  -14.5379    0.0000 O   0  5
   20.7087  -13.3542    0.0000 C   0  0  2  0  0  0
   21.4951  -13.0941    0.0000 N   0  0
   20.0672  -12.8831    0.0000 O   0  0
   20.4701  -14.1585    0.0000 C   0  0  1  0  0  0
   22.1167  -13.6418    0.0000 C   0  0
   21.6690  -12.2899    0.0000 C   0  0
   19.3988  -13.3714    0.0000 C   0  0  1  0  0  0
   19.6486  -14.1585    0.0000 C   0  0  1  0  0  0
   20.9515  -14.8200    0.0000 O   0  0
   22.9030  -13.3818    0.0000 N   0  0
   21.9497  -14.4462    0.0000 O   0  0
   22.4491  -12.0264    0.0000 C   0  0
   18.6152  -13.1182    0.0000 C   0  0
   19.1518  -14.8166    0.0000 O   0  0
   23.0692  -12.5740    0.0000 C   0  0
   18.0330  -13.6943    0.0000 O   0  0
   23.8570  -12.3174    0.0000 O   0  0
   17.2115  -13.6943    0.0000 P   0  0
   16.3899  -13.6943    0.0000 O   0  0
   17.2081  -14.5158    0.0000 O   0  0
   17.2081  -12.8727    0.0000 O   0  0
   15.5718  -13.6908    0.0000 P   0  0
   14.7469  -13.6908    0.0000 O   0  0
   15.5649  -14.5089    0.0000 O   0  0
   15.5649  -12.8693    0.0000 O   0  0
   14.0322  -14.0958    0.0000 C   0  0  1  0  0  0
   13.3251  -13.6908    0.0000 O   0  0
   14.0322  -14.9172    0.0000 C   0  0  1  0  0  0
   12.6147  -14.0958    0.0000 C   0  0  1  0  0  0
   13.3251  -15.3305    0.0000 C   0  0  2  0  0  0
   14.7469  -15.3305    0.0000 O   0  0
   12.6147  -14.9172    0.0000 C   0  0  2  0  0  0
   11.9042  -13.6908    0.0000 C   0  0
   13.3251  -16.1520    0.0000 O   0  0
   11.9042  -15.3305    0.0000 O   0  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
  5  6  1  1
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  6
  9 14  1  0
  9 15  2  0
 10 16  2  0
 11 17  1  1
 12 18  1  6
 14 19  1  0
 17 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 30 27  1  6
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  6
 33 36  1  0
 33 37  1  1
 34 38  1  1
 36 39  1  6
 11 12  1  0
 16 19  1  0
 34 36  1  0
 37  1  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
C11521

> <Synonyms>
UDP-6-sulfoquinovose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-6-sulfoquinovose

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](CS(=O)(=O)[O-])O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O

> <MMDid>
8454

> <Molecular_Formula>
C15H23N2O19P2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
629.008554

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   -0.3417   -6.5750    0.0000 C   0  0
   -0.3417   -7.3833    0.0000 C   0  0  1  0  0  0
    0.3620   -7.7875    0.0000 C   0  0  2  0  0  0
    0.3620   -6.1708    0.0000 C   0  0
    1.0615   -6.5750    0.0000 C   0  0  1  0  0  0
    1.0580   -7.3833    0.0000 C   0  0
    1.7540   -7.7905    0.0000 C   0  0
    2.4578   -7.3894    0.0000 C   0  0
    1.7611   -6.1739    0.0000 C   0  0
    2.4578   -6.5828    0.0000 C   0  0
    2.4713   -4.9705    0.0000 C   0  0
    1.7678   -5.3677    0.0000 C   0  0
    3.1639   -5.3794    0.0000 C   0  0  1  0  0  0
    3.1539   -6.1831    0.0000 C   0  0
    4.5498   -6.2003    0.0000 C   0  0
    4.5597   -5.3925    0.0000 C   0  0
    3.8668   -4.9820    0.0000 C   0  0
    3.8767   -4.1737    0.0000 C   0  0  1  0  0  0
    4.5750   -3.7667    0.0000 C   0  0
    5.2708   -4.1708    0.0000 C   0  0
    5.9708   -3.7667    0.0000 C   0  0
    6.6667   -4.1708    0.0000 C   0  0
    7.3667   -3.7667    0.0000 C   0  0
    6.6667   -4.9792    0.0000 C   0  0
    5.9708   -2.9583    0.0000 C   0  0
   -1.0393   -7.7879    0.0000 O   0  0
    1.0542   -5.7667    0.0000 C   0  0
    3.1583   -4.5667    0.0000 C   0  0
    3.1708   -3.7667    0.0000 C   0  0
    0.3542   -8.5958    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
  8 10  2  0
 17 18  1  0
  9  5  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 22 23  1  0
  9 10  1  0
 22 24  1  0
 10 14  1  0
 21 25  2  0
 13 11  1  0
  2 26  1  1
 11 12  1  0
  5 27  1  1
 12  9  1  0
 13 28  1  1
  2  3  1  0
 18 29  1  6
  3  6  1  0
  3 30  1  6
M  END
> <Source_Id>
C11522
HMDB06846

> <Synonyms>
24-Methylene lophenol
 4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol
24-Methylenelophenol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
24-Methylene lophenol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
8455

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    3.0625  -14.2083    0.0000 C   0  0
    3.0625  -15.0208    0.0000 C   0  0  1  0  0  0
    3.7704  -15.4250    0.0000 C   0  0  2  0  0  0
    3.7704  -13.8000    0.0000 C   0  0
    4.4699  -14.2083    0.0000 C   0  0  1  0  0  0
    4.4663  -15.0208    0.0000 C   0  0
    5.1665  -15.4280    0.0000 C   0  0
    5.8744  -15.0269    0.0000 C   0  0
    5.1736  -13.8031    0.0000 C   0  0
    5.8745  -14.2162    0.0000 C   0  0
    5.8880  -12.5955    0.0000 C   0  0
    5.1803  -12.9927    0.0000 C   0  0
    6.5847  -13.0044    0.0000 C   0  0  1  0  0  0
    6.5748  -13.8122    0.0000 C   0  0
    7.9748  -13.8295    0.0000 C   0  0
    7.9847  -13.0216    0.0000 C   0  0
    7.2918  -12.6112    0.0000 C   0  0
    7.3017  -11.7987    0.0000 C   0  0  1  0  0  0
    8.0000  -11.3875    0.0000 C   0  0
    8.7042  -11.7917    0.0000 C   0  0
    9.4042  -11.3833    0.0000 C   0  0
   10.1042  -11.7875    0.0000 C   0  0
   10.8083  -11.3792    0.0000 C   0  0
   10.1060  -12.6000    0.0000 C   0  0
    9.4024  -10.5708    0.0000 C   0  0
   10.1034  -10.1609    0.0000 C   0  0
    3.7681  -16.2375    0.0000 C   0  0
    2.3607  -15.4254    0.0000 O   0  0
    4.4625  -13.3958    0.0000 C   0  0
    6.5792  -12.1917    0.0000 C   0  0
    6.5917  -11.3875    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
  8 10  2  0
 17 18  1  0
  9  5  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 22 23  1  0
  9 10  1  0
 22 24  1  0
 10 14  1  0
 21 25  2  0
 13 11  1  0
 25 26  1  0
 11 12  1  0
  3 27  1  6
 12  9  1  0
  2 28  1  1
  2  3  1  0
  5 29  1  1
  3  6  1  0
 13 30  1  1
  5  6  1  0
 18 31  1  6
M  END
> <Source_Id>
C11523

> <Synonyms>
24-Ethylidene lophenol
 4-alpha-Methyl-5-alpha-stigmasta-7,Z-24-dien-3-beta-ol
 (Z)-24-Ethylidenelophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-Ethylidene lophenol

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)/C(C)C

> <MMDid>
8456

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    2.1667   -5.6750    0.0000 C   0  0
    2.1667   -6.5042    0.0000 C   0  0
    2.8870   -6.9167    0.0000 C   0  0
    3.6032   -6.5042    0.0000 C   0  0
    3.6032   -5.6750    0.0000 C   0  0
    2.8870   -5.2583    0.0000 C   0  0
    1.4524   -6.9170    0.0000 O   0  0
    4.3221   -5.2589    0.0000 C   0  0
    5.0375   -5.6750    0.0000 C   0  0
    5.7542   -5.2542    0.0000 O   0  0
    5.0333   -6.5042    0.0000 O   0  0
    4.3230   -4.4297    0.0000 O   0  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  2  0
  4  5  1  0
  9 11  1  0
  5  6  2  0
  8 12  1  0
M  END
> <Source_Id>
C11527
HMDB00822
4-HYDROXYMANDELATE
CPD-105
CPD-106

> <Synonyms>
4-Hydroxymandelate
p-Hydroxymandelic acid
4-hydroxymandelate
(R)-4-Hydroxymandelate
(S)-4-Hydroxymandelate

> <Source>
KEGG_Compound
HMDB
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxymandelate

> <Canonical_Smiles>
OC(C(=O)O)c1ccc(O)cc1

> <MMDid>
8457

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   18.1565  -13.4683    0.0000 C   0  0  2  0  0  0
   17.4496  -13.0580    0.0000 C   0  0
   18.1565  -14.2821    0.0000 C   0  0  2  0  0  0
   18.8703  -13.0580    0.0000 O   0  0
   16.7461  -13.4614    0.0000 O   0  0
   18.8703  -14.6925    0.0000 C   0  0  1  0  0  0
   17.4496  -14.6925    0.0000 O   0  0
   19.5737  -13.4683    0.0000 C   0  0  2  0  0  0
   15.8944  -13.9959    0.0000 C   0  0  1  0  0  0
   19.5737  -14.2821    0.0000 C   0  0  2  0  0  0
   18.8703  -15.5097    0.0000 O   0  0
   20.2875  -13.0580    0.0000 O   0  0
   15.8944  -14.8166    0.0000 C   0  0  1  0  0  0
   15.1840  -13.5890    0.0000 O   0  0
   20.2772  -14.6925    0.0000 O   0  0
   15.1840  -15.2235    0.0000 C   0  0  2  0  0  0
   16.5978  -15.2235    0.0000 O   0  0
   14.4772  -13.9959    0.0000 C   0  0
   14.4772  -14.8166    0.0000 C   0  0  1  0  0  0
   15.1875  -16.0407    0.0000 O   0  0
   13.7703  -15.2269    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  9  5  1  1
  6 10  1  0
  6 11  1  1
  8 12  1  1
  9 13  1  0
  9 14  1  0
 10 15  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 16 19  1  0
 16 20  1  1
 19 21  1  6
  8 10  1  0
 18 19  1  0
M  END
> <Source_Id>
C11535

> <Synonyms>
6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose
 beta-Primeverose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
8458

> <Molecular_Formula>
C11H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10565

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    8.2042   -6.9667    0.0000 O   0  0
    8.9209   -6.5542    0.0000 C   0  0
    9.6334   -6.9667    0.0000 C   0  0  2  0  0  0
   10.3500   -6.5542    0.0000 C   0  0
   11.1792   -6.5542    0.0000 S   0  0
    8.9167   -5.7250    0.0000 O   0  0
    9.6334   -7.7959    0.0000 O   0  0
   11.1750   -5.7250    0.0000 O   0  0
   12.0084   -6.5542    0.0000 O   0  0
   11.1750   -7.3834    0.0000 O   0  0
    9.6292   -8.6209    0.0000 P   0  0
   10.4542   -8.6209    0.0000 O   0  0
    9.6250   -9.4459    0.0000 O   0  0
    8.8042   -8.6167    0.0000 O   0  0
  3  7  1  6
  3  4  1  0
  5  8  2  0
  5  9  2  0
  4  5  1  0
  5 10  1  0
  7 11  1  0
  2  3  1  0
 11 12  2  0
  2  6  2  0
 11 13  1  0
  1  2  1  0
 11 14  1  0
M  END
> <Source_Id>
C11536

> <Synonyms>
(2R)-O-Phospho-3-sulfolactate
 (2R)-Phosphosulfolactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R)-O-Phospho-3-sulfolactate

> <Canonical_Smiles>
OC(=O)[C@H](CS(=O)(=O)O)OP(=O)(O)O

> <MMDid>
8459

> <Molecular_Formula>
C3H7O9PS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.954843

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    9.8708   -8.3333    0.0000 O   0  0
   10.5875   -7.9208    0.0000 C   0  0
   11.3000   -8.3333    0.0000 C   0  0  2  0  0  0
   12.0166   -7.9208    0.0000 C   0  0
   12.8458   -7.9208    0.0000 S   0  0
   10.5833   -7.0916    0.0000 O   0  0
   11.3000   -9.1625    0.0000 O   0  0
   12.8416   -7.0916    0.0000 O   0  0
   13.6750   -7.9208    0.0000 O   0  0
   12.8416   -8.7500    0.0000 O   0  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  3  7  1  6
  3  4  1  0
  5  8  2  0
  5  9  2  0
  4  5  1  0
  5 10  1  0
M  END
> <Source_Id>
C11537

> <Synonyms>
(2R)-3-Sulfolactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R)-3-Sulfolactate

> <Canonical_Smiles>
O[C@@H](CS(=O)(=O)O)C(=O)O

> <MMDid>
8460

> <Molecular_Formula>
C3H6O6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.988511

$$$$

  SciTegic01210910582D

 63 68  0  0  1  0            999 V2000
   30.7856  -29.1979    0.0000 C   0  0
   29.5794  -28.5551    0.0000 C   0  0  2  0  0  0
   32.0332  -28.7326    0.0000 C   0  0
   30.5677  -30.5365    0.0000 N   0  0
   28.5909  -29.5148    0.0000 C   0  0  1  0  0  0
   29.5968  -27.1934    0.0000 C   0  0
   33.2450  -29.2440    0.0000 C   0  0
   29.2176  -30.7497    0.0000 C   0  0
   26.8338  -29.9893    0.0000 C   0  0
   28.0796  -28.2498    0.0000 C   0  0
   28.4182  -26.5034    0.0000 C   0  0
   34.4166  -28.5494    0.0000 C   0  0  2  0  0  0
   33.5320  -30.5770    0.0000 N   0  0
   28.5622  -32.0020    0.0000 C   0  0
   25.9940  -29.0151    0.0000 C   0  0
   28.4354  -25.1466    0.0000 C   0  0
   35.4397  -29.4572    0.0000 C   0  0  1  0  0  0
   34.4109  -27.1705    0.0000 C   0  0
   33.1069  -27.7652    0.0000 C   0  0
   34.8879  -30.7036    0.0000 C   0  0
   29.2176  -33.2484    0.0000 C   0  0
   24.2494  -29.0175    0.0000 O   0  0
   26.0643  -27.6915    0.0000 O   0  0
   27.1791  -24.2832    0.0000 O   0  0
   29.6255  -24.4758    0.0000 O   0  0
   36.8014  -29.4515    0.0000 C   0  0
   35.5952  -26.4862    0.0000 C   0  0
   35.3994  -31.9674    0.0000 C   0  0
   28.5909  -34.4788    0.0000 C   0  0
   30.5620  -33.4501    0.0000 N   0  0
   37.4741  -28.2614    0.0000 C   0  0
   35.5952  -25.1302    0.0000 O   0  0
   36.7783  -27.1646    0.0000 O   0  0
   34.8533  -33.2254    0.0000 C   0  0
   29.5737  -35.4210    0.0000 C   0  0
   27.2523  -34.6965    0.0000 C   0  0
   30.7799  -34.8002    0.0000 C   0  0
   38.8415  -28.2498    0.0000 C   0  0
   35.4455  -34.4731    0.0000 C   0  0
   33.5031  -33.4155    0.0000 N   0  0
   29.5622  -36.7886    0.0000 C   0  0
   26.7755  -35.9660    0.0000 C   0  0
   32.0332  -35.2655    0.0000 C   0  0
   39.5132  -27.0667    0.0000 O   0  0
   39.5304  -29.4341    0.0000 O   0  0
   34.4512  -35.3981    0.0000 C   0  0
   36.7609  -34.1113    0.0000 C   0  0
   33.2565  -34.7541    0.0000 C   0  0
   28.3676  -37.4717    0.0000 C   0  0
   25.4369  -36.1965    0.0000 O   0  0
   27.6370  -37.0179    0.0000 O   0  0
   34.5837  -36.7540    0.0000 C   0  0
   37.7265  -35.0582    0.0000 C   0  0
   28.3619  -38.8449    0.0000 C   0  0
   35.8301  -37.3231    0.0000 C   0  0
   39.0421  -34.7023    0.0000 O   0  0
   37.3877  -36.3866    0.0000 O   0  0
   27.1833  -39.5176    0.0000 O   0  0
   29.5333  -39.5292    0.0000 O   0  0
   35.9569  -38.6848    0.0000 C   0  0
   34.8361  -39.4658    0.0000 O   0  0
   37.2091  -39.2411    0.0000 O   0  0
   31.9523  -32.0603    0.0000 Co  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 14 21  1  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 16 25  2  0
 17 26  1  6
 18 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 34 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 46 52  1  0
 47 53  1  0
 49 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
 54 59  2  0
 55 60  1  0
 60 61  1  0
 60 62  2  0
  5  8  1  0
 17 20  1  0
 35 37  2  0
 43 48  1  0
 46 48  2  0
 13 63  1  0
 30 63  1  0
M  END
> <Source_Id>
C11538

> <Synonyms>
Cobalt-precorrin 2
 Cobalt-sirohydrochlorin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 2

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@H](CCC(=O)O)C2=N/C/1=C\c3c(CC(=O)O)c(CCC(=O)O)c4CC5=C(CCC(=O)O)C(CC(=O)O)C(=N5)\C=C/6\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)\C(=C\2)\N6[Co]n34

> <MMDid>
8461

> <Molecular_Formula>
C42H46CoN4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.2240862

$$$$

  SciTegic01210910582D

 64 69  0  0  1  0            999 V2000
   30.6166  -29.4541    0.0000 C   0  0
   29.4166  -28.8145    0.0000 C   0  0  2  0  0  0
   31.8579  -28.9912    0.0000 C   0  0
   30.3999  -30.7860    0.0000 N   0  0
   28.4331  -29.7694    0.0000 C   0  0  1  0  0  0
   29.4339  -27.4598    0.0000 C   0  0
   33.0636  -29.5000    0.0000 C   0  0
   29.0566  -30.9980    0.0000 C   0  0
   26.8442  -29.9991    0.0000 C   0  0
   27.9244  -28.5109    0.0000 C   0  0
   28.2613  -26.7733    0.0000 C   0  0
   34.2292  -28.8089    0.0000 C   0  0  2  0  0  0
   33.3491  -30.8262    0.0000 N   0  0
   28.4045  -32.2440    0.0000 C   0  0
   25.9325  -28.8913    0.0000 C   0  0
   28.2784  -25.4234    0.0000 C   0  0
   35.2471  -29.7121    0.0000 C   0  0  1  0  0  0
   34.2236  -27.4370    0.0000 C   0  0
   32.6700  -27.7171    0.0000 C   0  0
   34.6981  -30.9522    0.0000 C   0  0
   29.0566  -33.4840    0.0000 C   0  0
   24.4115  -28.8938    0.0000 O   0  0
   25.8640  -27.4360    0.0000 O   0  0
   27.2572  -24.3912    0.0000 O   0  0
   29.4071  -24.1813    0.0000 O   0  0
   36.6019  -29.7064    0.0000 C   0  0
   35.4018  -26.7562    0.0000 C   0  0
   35.2070  -32.2096    0.0000 C   0  0
   28.4331  -34.7082    0.0000 C   0  0
   30.3942  -33.6847    0.0000 N   0  0
   37.2712  -28.5223    0.0000 C   0  0
   35.4018  -25.4071    0.0000 O   0  0
   36.5789  -27.4312    0.0000 O   0  0
   34.6637  -33.4611    0.0000 C   0  0
   29.4109  -35.6456    0.0000 C   0  0
   27.1013  -34.9248    0.0000 C   0  0
   30.6110  -35.0280    0.0000 C   0  0
   38.6316  -28.5109    0.0000 C   0  0
   35.2529  -34.7025    0.0000 C   0  0
   33.3204  -33.6503    0.0000 N   0  0
   29.3995  -37.0062    0.0000 C   0  0
   26.6269  -36.1878    0.0000 C   0  0
   31.8579  -35.4909    0.0000 C   0  0
   39.2999  -27.3338    0.0000 O   0  0
   39.3171  -29.6891    0.0000 O   0  0
   34.2636  -35.6228    0.0000 C   0  0
   36.5616  -34.3425    0.0000 C   0  0
   33.0750  -34.9821    0.0000 C   0  0
   28.2109  -37.6858    0.0000 C   0  0
   25.2951  -36.4172    0.0000 O   0  0
   27.4841  -37.2344    0.0000 O   0  0
   34.3954  -36.9718    0.0000 C   0  0
   37.5223  -35.2846    0.0000 C   0  0
   28.2053  -39.0521    0.0000 C   0  0
   35.6355  -37.5381    0.0000 C   0  0
   38.8312  -34.9306    0.0000 O   0  0
   37.1853  -36.6063    0.0000 O   0  0
   27.0326  -39.7214    0.0000 O   0  0
   29.3707  -39.7329    0.0000 O   0  0
   35.7617  -38.8929    0.0000 C   0  0
   34.6466  -39.6699    0.0000 O   0  0
   37.0076  -39.4463    0.0000 O   0  0
   31.7774  -32.3020    0.0000 Co  0  0
   27.0333  -32.2453    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 14 21  1  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 16 25  2  0
 17 26  1  6
 18 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 26 31  1  0
 27 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  1  0
 30 37  1  0
 31 38  1  0
 34 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  2  0
 39 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 46 52  1  0
 47 53  1  0
 49 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  2  0
 54 58  1  0
 54 59  2  0
 55 60  1  0
 60 61  1  0
 60 62  2  0
  5  8  1  0
 17 20  1  0
 35 37  2  0
 43 48  1  0
 46 48  2  0
 13 63  1  0
 30 63  1  0
  1  2  1  0
 14 64  1  0
M  END
> <Source_Id>
C11539

> <Synonyms>
Cobalt-precorrin 3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 3

> <Canonical_Smiles>
C\C\1=C/2\N=C(\C=C\3/N4[Co]n5c(CC6=C(CCC(=O)O)C(CC(=O)O)C(=N6)\C=C/4\[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)c(CCC(=O)O)c(CC(=O)O)c15)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O

> <MMDid>
8462

> <Molecular_Formula>
C43H48CoN4O16

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.2397362

$$$$

  SciTegic01210910582D

 65 71  0  0  1  0            999 V2000
   30.2176  -29.2252    0.0000 C   0  0
   29.0462  -28.6009    0.0000 C   0  0  2  0  0  0
   31.4293  -28.7734    0.0000 C   0  0
   30.0060  -30.5253    0.0000 N   0  0
   28.0862  -29.5330    0.0000 C   0  0  1  0  0  0
   29.0631  -27.2784    0.0000 C   0  0
   32.6062  -29.2700    0.0000 C   0  0
   28.6948  -30.7323    0.0000 C   0  0
   26.7447  -28.4928    0.0000 C   0  0
   27.1502  -27.0065    0.0000 C   0  0
   27.9184  -26.6083    0.0000 C   0  0
   33.7440  -28.5954    0.0000 C   0  0  2  0  0  0
   32.8849  -30.5646    0.0000 N   0  0
   28.7004  -33.1586    0.0000 C   0  0
   25.9223  -29.0343    0.0000 C   0  0
   27.9351  -25.2906    0.0000 C   0  0
   34.7376  -29.4770    0.0000 C   0  0  1  0  0  0
   33.7385  -27.2562    0.0000 C   0  0
   32.2963  -27.6174    0.0000 C   0  0
   34.2017  -30.6875    0.0000 C   0  0
   25.3163  -30.6590    0.0000 O   0  0
   25.1119  -27.6811    0.0000 O   0  0
   26.8030  -24.6210    0.0000 O   0  0
   29.0910  -24.6392    0.0000 O   0  0
   36.0601  -29.4715    0.0000 C   0  0
   34.8887  -26.5916    0.0000 C   0  0
   34.6985  -31.9149    0.0000 C   0  0
   28.0862  -34.3540    0.0000 C   0  0
   30.0005  -33.3549    0.0000 N   0  0
   36.7135  -28.3157    0.0000 C   0  0
   34.8887  -25.2747    0.0000 O   0  0
   36.0377  -27.2505    0.0000 O   0  0
   34.1682  -33.1367    0.0000 C   0  0
   29.0407  -35.2691    0.0000 C   0  0  2  0  0  0
   26.7861  -34.5654    0.0000 C   0  0
   30.2121  -34.6662    0.0000 C   0  0
   38.0415  -28.3045    0.0000 C   0  0
   34.7433  -34.3485    0.0000 C   0  0
   32.8569  -33.3213    0.0000 N   0  0
   29.0295  -36.5972    0.0000 C   0  0
   26.3230  -35.7983    0.0000 C   0  0
   31.4293  -35.1180    0.0000 C   0  0
   38.6939  -27.1554    0.0000 O   0  0
   38.7106  -29.4546    0.0000 O   0  0
   33.7776  -35.2468    0.0000 C   0  0
   36.0209  -33.9971    0.0000 C   0  0
   32.6174  -34.6214    0.0000 C   0  0
   27.8693  -37.2606    0.0000 C   0  0
   25.0230  -36.0222    0.0000 O   0  0
   27.1598  -36.8200    0.0000 O   0  0
   33.7780  -36.4080    0.0000 C   0  0
   36.9586  -34.9167    0.0000 C   0  0
   27.8637  -38.5943    0.0000 C   0  0
   34.6572  -36.8122    0.0000 C   0  0
   38.2363  -34.5711    0.0000 O   0  0
   36.6296  -36.2069    0.0000 O   0  0
   26.7191  -39.2477    0.0000 O   0  0
   29.0014  -39.2589    0.0000 O   0  0
   34.6586  -38.0333    0.0000 C   0  0
   33.5769  -38.5753    0.0000 O   0  0
   35.9425  -38.4382    0.0000 O   0  0
   27.1456  -31.6794    0.0000 C   0  0
   30.1912  -36.6296    0.0000 C   0  0
   26.0516  -33.1097    0.0000 C   0  0
   31.3600  -31.9900    0.0000 Co  0  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  6
 18 26  1  0
 20 27  2  0
 14 28  2  0
 14 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  2  0
 30 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 20  1  0
 34 36  1  0
 42 47  1  0
 45 47  2  0
  1  2  1  0
  1  3  2  0
 34 63  1  1
 62 21  1  0
  1  4  1  0
 62 64  1  0
 62  8  1  0
 39 65  1  0
  4 65  1  0
M  END
> <Source_Id>
C11540

> <Synonyms>
Cobalt-precorrin 4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 4

> <Canonical_Smiles>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)\C\3=C\C4=N\C(=C/c5c(CC(=O)O)c(CCC(=O)O)c6CC7=NC(=C(CC(=O)O)[C@@]7(C)CCC(=O)O)C12N3[Co]n56)\[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O

> <MMDid>
8463

> <Molecular_Formula>
C44H50CoN4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.2553862

$$$$

  SciTegic01210910582D

 66 71  0  0  1  0            999 V2000
    4.0474  -10.4283    0.0000 C   0  0
    3.3254  -10.0435    0.0000 C   0  0  2  0  0  0
    4.7942  -10.1498    0.0000 C   0  0
    3.9170  -11.2296    0.0000 N   0  0
    2.7337  -10.6180    0.0000 C   0  0  1  0  0  0
    3.3358   -9.2284    0.0000 C   0  0
    5.5196  -10.4559    0.0000 C   0  0
    3.1088  -11.3572    0.0000 C   0  0
    2.1527   -9.9353    0.0000 C   0  0
    2.2401   -9.0609    0.0000 C   0  0
    2.6303   -8.8154    0.0000 C   0  0
    6.2209  -10.0401    0.0000 C   0  0  2  0  0  0
    5.6914  -11.2538    0.0000 N   0  0
    3.1123  -12.8526    0.0000 C   0  0
    1.4000  -10.3106    0.0000 C   0  0
    2.6406   -8.0032    0.0000 C   0  0
    6.8333  -10.5835    0.0000 C   0  0
    6.2175   -9.2147    0.0000 C   0  0
    5.4536   -9.3957    0.0000 C   0  0
    6.5030  -11.3296    0.0000 C   0  0
    1.0265  -11.3120    0.0000 O   0  0
    0.9005   -9.4766    0.0000 O   0  0
    1.9428   -7.5905    0.0000 O   0  0
    3.3530   -7.6017    0.0000 O   0  0
    7.6484  -10.5801    0.0000 C   0  0
    6.9264   -8.8051    0.0000 C   0  0
    6.8092  -12.0861    0.0000 C   0  0
    2.7337  -13.5894    0.0000 C   0  0
    3.9136  -12.9736    0.0000 N   0  0
    8.0511   -9.8677    0.0000 C   0  0
    6.9264   -7.9934    0.0000 O   0  0
    7.6346   -9.2112    0.0000 O   0  0
    6.4823  -12.8391    0.0000 C   0  0  1  0  0  0
    3.3220  -14.1534    0.0000 C   0  0  2  0  0  0
    1.9324  -13.7197    0.0000 C   0  0
    4.0440  -13.7818    0.0000 C   0  0
    8.8696   -9.8608    0.0000 C   0  0
    6.8368  -13.5860    0.0000 C   0  0
    5.6741  -12.9529    0.0000 N   0  0
    3.3151  -14.9720    0.0000 C   0  0
    1.6470  -14.4796    0.0000 C   0  0
    4.7942  -14.0603    0.0000 C   0  0
    9.2717   -9.1526    0.0000 O   0  0
    9.2820  -10.5697    0.0000 O   0  0
    6.2416  -14.1397    0.0000 C   0  0
    7.6242  -13.3694    0.0000 C   0  0
    5.5265  -13.7542    0.0000 C   0  0
    2.6000  -15.3809    0.0000 C   0  0
    0.8457  -14.6176    0.0000 O   0  0
    2.1627  -15.1093    0.0000 O   0  0
    6.3209  -14.9513    0.0000 C   0  0
    8.2022  -13.9362    0.0000 C   0  0
    2.5966  -16.2029    0.0000 C   0  0
    7.0670  -15.2920    0.0000 C   0  0
    8.9897  -13.7232    0.0000 O   0  0
    7.9994  -14.7314    0.0000 O   0  0
    1.8911  -16.6056    0.0000 O   0  0
    3.2978  -16.6125    0.0000 O   0  0
    7.1429  -16.1071    0.0000 C   0  0
    6.4720  -16.5746    0.0000 O   0  0
    7.8925  -16.4401    0.0000 O   0  0
    4.7458  -12.1417    0.0000 Co  0  3
    2.1540  -11.9409    0.0000 C   0  0
    3.7291  -14.8625    0.0000 C   0  0
    1.4797  -12.8225    0.0000 C   0  0
    7.2750  -12.6209    0.0000 C   0  0
  2  6  1  6
  3  7  2  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  6
 18 26  1  0
 20 27  1  0
 14 28  1  0
 14 29  2  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  2  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  1  0
 45 47  1  0
 13 62  1  0
  1  2  1  0
  1  3  1  0
 34 64  1  1
 63 21  1  0
  1  4  2  0
 63 65  1  0
  2  5  1  0
 33 66  1  6
 63  8  1  0
M  CHG  1  62   1
M  END
> <Source_Id>
C11541

> <Synonyms>
Cobalt-precorrin 5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 5

> <Canonical_Smiles>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C3=NC12C4=N\C(=C/C5=N[C@@](C)(CC6=C(CCC(=O)O)[C@](C)(CC(=O)O)\C(=C\3)\N6[Co+])C(=C5CCC(=O)O)CC(=O)O)\[C@](C)(CCC(=O)O)C4CC(=O)O

> <MMDid>
8464

> <Molecular_Formula>
C45H53CoN4O16

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
964.2794102

$$$$

  SciTegic01210910582D

 65 69  0  0  1  0            999 V2000
   30.7466  -29.2482    0.0000 C   0  0
   29.5649  -28.6184    0.0000 C   0  0  2  0  0  0
   31.9689  -28.7924    0.0000 C   0  0
   30.5331  -30.5597    0.0000 N   0  0
   28.5964  -29.5587    0.0000 C   0  0  1  0  0  0
   29.5819  -27.2843    0.0000 C   0  0
   33.1561  -29.2934    0.0000 C   0  0
   29.2103  -30.7686    0.0000 C   0  0  2  0  0  0
   27.1680  -28.5777    0.0000 C   0  0
   27.1065  -26.7373    0.0000 C   0  0
   28.4272  -26.6084    0.0000 C   0  0
   34.3040  -28.6128    0.0000 C   0  0  2  0  0  0
   33.4373  -30.5993    0.0000 N   0  0
   29.2161  -33.2161    0.0000 C   0  0
   25.7315  -29.1238    0.0000 C   0  0
   28.4440  -25.2790    0.0000 C   0  0
   35.3063  -29.5022    0.0000 C   0  0
   34.2984  -27.2619    0.0000 C   0  0
   33.0481  -27.5581    0.0000 C   0  0
   34.7657  -30.7234    0.0000 C   0  0
   25.7339  -30.6263    0.0000 O   0  0
   24.4365  -28.5089    0.0000 O   0  0
   27.3019  -24.6035    0.0000 O   0  0
   29.6100  -24.6219    0.0000 O   0  0
   36.6404  -29.4967    0.0000 C   0  0
   35.4587  -26.5915    0.0000 C   0  0
   35.2669  -31.9616    0.0000 C   0  0
   28.5964  -34.4221    0.0000 C   0  0
   30.5276  -33.4142    0.0000 N   0  0
   37.2995  -28.3307    0.0000 C   0  0
   35.4587  -25.2630    0.0000 O   0  0
   36.6178  -27.2562    0.0000 O   0  0
   34.7318  -33.1940    0.0000 C   0  0  1  0  0  0
   29.5593  -35.3452    0.0000 C   0  0  2  0  0  0
   27.2849  -34.6353    0.0000 C   0  0
   30.7410  -34.7370    0.0000 C   0  0
   38.6392  -28.3194    0.0000 C   0  0
   35.3120  -34.4165    0.0000 C   0  0
   33.4090  -33.3803    0.0000 N   0  0
   29.5480  -36.6850    0.0000 C   0  0
   26.8178  -35.8791    0.0000 C   0  0
   31.9689  -35.1928    0.0000 C   0  0
   39.2973  -27.1603    0.0000 O   0  0
   39.3141  -29.4797    0.0000 O   0  0
   34.3379  -35.3228    0.0000 C   0  0
   36.6008  -34.0620    0.0000 C   0  0
   33.1674  -34.6918    0.0000 C   0  0
   28.3776  -37.3542    0.0000 C   0  0
   25.5063  -36.1049    0.0000 O   0  0
   27.6618  -36.9097    0.0000 O   0  0
   34.3380  -36.5624    0.0000 C   0  0
   37.5468  -34.9897    0.0000 C   0  0
   28.3720  -38.6996    0.0000 C   0  0
   35.4296  -37.1064    0.0000 C   0  0
   38.8357  -34.6411    0.0000 O   0  0
   37.2149  -36.2912    0.0000 O   0  0
   27.2173  -39.3587    0.0000 O   0  0
   29.5197  -39.3700    0.0000 O   0  0
   35.4310  -38.2019    0.0000 C   0  0
   34.4081  -39.2262    0.0000 O   0  0
   36.7262  -38.6104    0.0000 O   0  0
   31.8897  -32.0526    0.0000 Co  0  3
   30.2256  -36.5058    0.0000 C   0  0
   36.0292  -32.8369    0.0000 C   0  0
   28.0365  -31.4319    0.0000 C   0  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 14 28  2  0
 14 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  1  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 63  1  1
  1  4  1  0
  2  5  1  0
 33 64  1  6
  8 65  1  6
  4 62  1  0
M  CHG  1  62   1
M  END
> <Source_Id>
C11542

> <Synonyms>
Cobalt-precorrin 6
 Cobalt-precorrin 6A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 6

> <Canonical_Smiles>
C[C@@]1(CCC(=O)O)C(=C2N=C1CC3=N[C@@](C)(CC4=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N4)\C=C/5\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@@]2(C)N5[Co+])C(=C3CCC(=O)O)CC(=O)O)CC(=O)O

> <MMDid>
8465

> <Molecular_Formula>
C44H53CoN4O16

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
952.2794102

$$$$

  SciTegic01210910582D

 65 69  0  0  1  0            999 V2000
   30.5093  -29.1074    0.0000 C   0  0
   29.3331  -28.4805    0.0000 C   0  0  2  0  0  0
   31.7259  -28.6537    0.0000 C   0  0
   30.2969  -30.4127    0.0000 N   0  0
   28.3692  -29.4164    0.0000 C   0  0  1  0  0  0
   29.3501  -27.1526    0.0000 C   0  0
   32.9076  -29.1523    0.0000 C   0  0
   28.9803  -30.6206    0.0000 C   0  0  2  0  0  0
   26.7439  -28.5758    0.0000 C   0  0
   27.5651  -27.1512    0.0000 C   0  0
   28.2008  -26.4798    0.0000 C   0  0
   34.0501  -28.4750    0.0000 C   0  0  2  0  0  0
   33.1875  -30.4522    0.0000 N   0  0
   28.9860  -33.0567    0.0000 C   0  0  1  0  0  0
   25.7892  -29.2550    0.0000 C   0  0
   28.2175  -25.1567    0.0000 C   0  0
   35.0478  -29.3602    0.0000 C   0  0
   34.0446  -27.1303    0.0000 C   0  0
   32.3929  -27.2215    0.0000 C   0  0
   34.5097  -30.5756    0.0000 C   0  0
   25.7917  -30.6149    0.0000 O   0  0
   24.6362  -28.4394    0.0000 O   0  0
   27.0808  -24.4844    0.0000 O   0  0
   29.3781  -24.5026    0.0000 O   0  0
   36.3756  -29.3547    0.0000 C   0  0
   35.1994  -26.4630    0.0000 C   0  0
   35.0085  -31.8080    0.0000 C   0  0
   28.3692  -34.2570    0.0000 C   0  0  1  0  0  0
   30.2913  -33.2538    0.0000 N   0  0
   37.0316  -28.1941    0.0000 C   0  0
   35.1994  -25.1407    0.0000 O   0  0
   36.3531  -27.1246    0.0000 O   0  0
   34.4759  -33.0347    0.0000 C   0  0  1  0  0  0
   29.3276  -35.1758    0.0000 C   0  0  2  0  0  0
   27.0638  -34.4693    0.0000 C   0  0
   30.5038  -34.5705    0.0000 C   0  0
   38.3650  -28.1829    0.0000 C   0  0
   35.0535  -34.2515    0.0000 C   0  0
   33.1593  -33.2201    0.0000 N   0  0
   29.3164  -36.5094    0.0000 C   0  0
   26.5989  -35.7072    0.0000 C   0  0
   31.7259  -35.0241    0.0000 C   0  0
   39.0201  -27.0292    0.0000 O   0  0
   39.0369  -29.3377    0.0000 O   0  0
   34.0838  -35.1535    0.0000 C   0  0
   36.3362  -33.8986    0.0000 C   0  0
   32.9189  -34.5255    0.0000 C   0  0
   28.1514  -37.1755    0.0000 C   0  0
   25.2935  -35.9320    0.0000 O   0  0
   27.4390  -36.7330    0.0000 O   0  0
   34.0840  -36.3874    0.0000 C   0  0
   37.2778  -34.8220    0.0000 C   0  0
   28.1459  -38.5146    0.0000 C   0  0
   35.4285  -37.0307    0.0000 C   0  0
   38.5607  -34.4750    0.0000 O   0  0
   36.9474  -36.1174    0.0000 O   0  0
   26.9966  -39.1706    0.0000 O   0  0
   29.2882  -39.1819    0.0000 O   0  0
   35.4435  -38.3585    0.0000 C   0  0
   34.2216  -39.3102    0.0000 O   0  0
   36.5357  -39.0367    0.0000 O   0  0
   31.6471  -31.8986    0.0000 Co  0  3
   29.9908  -36.3310    0.0000 C   0  0
   35.7673  -32.6793    0.0000 C   0  0
   27.2825  -31.7085    0.0000 C   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 14 28  1  0
 14 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  1  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 63  1  1
  1  4  1  0
  2  5  1  0
 33 64  1  6
  4 62  1  0
  8 65  1  6
  2  6  1  6
M  CHG  1  62   1
M  END
> <Source_Id>
C11543

> <Synonyms>
Cobalt-dihydro-precorrin 6
 Cobalt-precorrin 6B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-dihydro-precorrin 6

> <Canonical_Smiles>
C[C@@]1(CCC(=O)O)[C@@H](CC(=O)O)[C@H]2N=C1CC3=N[C@@](C)(CC4=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N4)\C=C/5\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@@]2(C)N5[Co+])C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
8466

> <Molecular_Formula>
C44H55CoN4O16

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
954.2950602

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
    7.9834   -8.8541    0.0000 C   0  0  1  0  0  0
    7.2667   -8.4416    0.0000 O   0  0
    6.5511   -8.8560    0.0000 C   0  0  1  0  0  0
    6.5522   -9.6829    0.0000 C   0  0  2  0  0  0
    7.2689  -10.0954    0.0000 C   0  0  1  0  0  0
    7.9845   -9.6810    0.0000 C   0  0  2  0  0  0
    7.2792   -7.6208    0.0000 O   0  0
    7.9917   -7.2083    0.0000 C   0  0
    8.7042   -7.6208    0.0000 C   0  0
    9.4167   -7.2083    0.0000 C   0  0
   10.1292   -7.6208    0.0000 O   0  0
    8.7000   -8.4458    0.0000 O   0  0
    7.9917   -6.3833    0.0000 O   0  0
    5.8383  -10.0964    0.0000 O   0  0
    5.8361   -8.4445    0.0000 C   0  0
    7.2700  -10.9204    0.0000 O   0  0
    8.6995  -10.0926    0.0000 O   0  0
    5.1167   -8.8500    0.0000 O   0  0
  5  6  1  0
  6  1  1  0
  9 12  1  0
  8 13  2  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  1 12  1  6
  8  9  1  0
  4 14  1  6
  3  4  1  0
  3 15  1  1
  9 10  1  0
  5 16  1  1
  4  5  1  0
  6 17  1  1
 10 11  1  0
 15 18  1  0
M  END
> <Source_Id>
C11544

> <Synonyms>
2(alpha-D-Mannosyl)-D-glycerate
 alpha-Mannosylglycerate
 2-O-alpha-Mannosyl-D-glycerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2(alpha-D-Mannosyl)-D-glycerate

> <Canonical_Smiles>
OCC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
8467

> <Molecular_Formula>
C9H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.079435

$$$$

  SciTegic01210910582D

 64 68  0  0  1  0            999 V2000
   30.7362  -29.1699    0.0000 C   0  0
   29.5677  -28.5471    0.0000 C   0  0  2  0  0  0
   31.9448  -28.7192    0.0000 C   0  0
   30.5252  -30.4667    0.0000 N   0  0
   28.6101  -29.4769    0.0000 C   0  0  1  0  0  0
   29.5846  -27.2280    0.0000 C   0  0
   33.1188  -29.2146    0.0000 C   0  0
   29.2172  -30.6732    0.0000 C   0  0  2  0  0  0
   26.7932  -28.7091    0.0000 C   0  0
   27.6697  -26.8894    0.0000 C   0  0
   28.4428  -26.5596    0.0000 C   0  0
   34.2537  -28.5416    0.0000 C   0  0  2  0  0  0
   33.3968  -30.5059    0.0000 N   0  0
   29.2228  -33.0933    0.0000 C   0  0  1  0  0  0
   25.7773  -29.2492    0.0000 C   0  0
   28.4595  -25.2452    0.0000 C   0  0
   35.2448  -29.4211    0.0000 C   0  0
   34.2482  -27.2058    0.0000 C   0  0
   35.5068  -27.9708    0.0000 C   0  0
   34.7103  -30.6285    0.0000 C   0  0
   25.7797  -30.4652    0.0000 O   0  0
   24.4970  -28.6412    0.0000 O   0  0
   27.3302  -24.5773    0.0000 O   0  0
   29.6124  -24.5954    0.0000 O   0  0
   36.5640  -29.4156    0.0000 C   0  0
   35.3955  -26.5429    0.0000 C   0  0
   35.2058  -31.8528    0.0000 C   0  0
   28.6101  -34.2857    0.0000 C   0  0  1  0  0  0
   30.5197  -33.2891    0.0000 N   0  0
   37.2157  -28.2626    0.0000 C   0  0
   35.3955  -25.2293    0.0000 O   0  0
   36.8585  -26.5528    0.0000 O   0  0
   34.6768  -33.0715    0.0000 C   0  0  1  0  0  0
   29.5622  -35.1985    0.0000 C   0  0  2  0  0  0
   27.3133  -34.4966    0.0000 C   0  0
   30.7307  -34.5971    0.0000 C   0  0
   38.5403  -28.2515    0.0000 C   0  0
   35.2505  -34.2802    0.0000 C   0  0
   33.3688  -33.2556    0.0000 N   0  0
   29.5511  -36.5233    0.0000 C   0  0
   26.8514  -35.7264    0.0000 C   0  0
   31.9448  -35.0478    0.0000 C   0  0
   39.1911  -27.1053    0.0000 O   0  0
   39.2077  -29.3987    0.0000 O   0  0
   34.2872  -35.1763    0.0000 C   0  0
   36.5855  -34.3141    0.0000 C   0  0
   33.1299  -34.5525    0.0000 C   0  0
   28.3938  -37.1851    0.0000 C   0  0
   25.5546  -35.9498    0.0000 O   0  0
   27.6860  -36.7455    0.0000 O   0  0
   34.2874  -36.1998    0.0000 C   0  0
   28.3882  -38.5154    0.0000 C   0  0
   35.2994  -36.6703    0.0000 C   0  0
   27.2465  -39.1671    0.0000 O   0  0
   29.5231  -39.1783    0.0000 O   0  0
   35.7729  -37.8209    0.0000 C   0  0
   35.0984  -39.2383    0.0000 O   0  0
   37.2625  -37.8203    0.0000 O   0  0
   31.8665  -31.9428    0.0000 Co  0  3
   30.7134  -37.3508    0.0000 C   0  0
   35.9597  -32.7183    0.0000 C   0  0
   27.4632  -31.5517    0.0000 C   0  0
   31.9718  -36.3827    0.0000 C   0  0
   31.9731  -27.3843    0.0000 C   0  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 14 28  1  0
 14 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 48 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  1  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
 33 61  1  6
  4 59  1  0
  8 62  1  6
  2  6  1  6
 42 63  1  0
  3  7  1  0
  3 64  1  0
M  CHG  1  59   1
M  END
> <Source_Id>
C11545

> <Synonyms>
Cobalt-precorrin 8

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 8

> <Canonical_Smiles>
CC1C2=N[C@@](C)(CC3=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N3)\C(=C/4\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)N4[Co+])\C)C(=C2CCC(=O)O)C

> <MMDid>
8468

> <Molecular_Formula>
C45H59CoN4O14

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
938.3365302

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   17.6391  -14.9023    0.0000 C   0  0  2  0  0  0
   16.9219  -14.4850    0.0000 O   0  0
   17.6391  -15.7333    0.0000 C   0  0  1  0  0  0
   18.3564  -14.4850    0.0000 O   0  0
   16.2012  -14.9023    0.0000 C   0  0  1  0  0  0
   16.9219  -16.1436    0.0000 C   0  0  2  0  0  0
   18.3564  -16.1436    0.0000 O   0  0
   19.1253  -14.1540    0.0000 C   0  0
   16.2012  -15.7333    0.0000 C   0  0  2  0  0  0
   15.4874  -14.4850    0.0000 C   0  0
   16.9219  -16.9747    0.0000 O   0  0
   19.8391  -14.5643    0.0000 C   0  0
   19.1319  -13.3298    0.0000 C   0  0
   15.4874  -16.1436    0.0000 O   0  0
   15.4805  -13.6540    0.0000 O   0  0
   19.8357  -15.3919    0.0000 O   0  0
   18.4147  -12.9161    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  8  4  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  1  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
  6  9  1  0
M  END
> <Source_Id>
C11546

> <Synonyms>
2-(beta-D-Glucosyl)-sn-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(beta-D-Glucosyl)-sn-glycerol

> <Canonical_Smiles>
OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
8469

> <Molecular_Formula>
C9H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.10017

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   17.6638  -13.6147    0.0000 P   0  0
   17.6604  -14.4331    0.0000 O   0  0
   16.8447  -13.6181    0.0000 O   0  0
   17.6604  -12.7914    0.0000 O   0  0
   18.4871  -13.6147    0.0000 O   0  0
   17.6604  -17.7170    0.0000 O   0  0
   19.2221  -14.4244    0.0000 P   0  0
   19.2187  -15.2427    0.0000 O   0  0
   18.4030  -14.4278    0.0000 O   0  0
   19.2187  -13.6011    0.0000 O   0  0
   20.0454  -14.4244    0.0000 O   0  0
   18.3773  -15.6572    0.0000 C   0  0  1  0  0  0
   18.3773  -16.4825    0.0000 C   0  0  1  0  0  0
   17.6604  -15.2515    0.0000 C   0  0  2  0  0  0
   17.6604  -16.8986    0.0000 C   0  0  2  0  0  0
   19.0874  -16.8917    0.0000 O   0  0
   16.9579  -15.6572    0.0000 C   0  0  1  0  0  0
   16.9579  -16.4825    0.0000 C   0  0  2  0  0  0
   19.9072  -16.8883    0.0000 P   0  0
   16.2430  -15.2431    0.0000 O   0  0
   16.2479  -16.8883    0.0000 O   0  0
   20.7256  -16.8883    0.0000 O   0  0
   19.9072  -16.0698    0.0000 O   0  0
   19.9072  -17.7115    0.0000 O   0  0
   15.4246  -15.2362    0.0000 P   0  0
   14.6013  -15.2362    0.0000 O   0  0
   15.4280  -14.4129    0.0000 O   0  0
   15.4211  -16.0546    0.0000 O   0  0
  1  4  1  0
  1  5  2  0
  1  2  1  0
  1  3  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
 12  8  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14  2  1  6
 15 18  1  0
 15  6  1  1
 16 19  1  0
 17 20  1  1
 18 21  1  1
 19 22  1  0
 19 23  1  0
 19 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 17 18  1  0
M  END
> <Source_Id>
C11555
HMDB04527
C04520

> <Synonyms>
1D-myo-Inositol 1,4,5,6-tetrakisphosphate
 D-myo-Inositol 1,4,5,6-tetrakisphosphate
 Inositol 1,4,5,6-tetrakisphosphate
1D-myo-Inositol 1,4,5,6-tetrakisphosphate
1D-myo-Inositol 3,4,5,6-tetrakisphosphate

> <Source>
KEGG_Compound
HMDB
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4,5,6-tetrakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
8470

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   15.7768   -8.9867    0.0000 C   0  0
   16.2355   -9.6661    0.0000 C   0  0
   14.9837   -9.2178    0.0000 C   0  0
   16.1355   -8.2454    0.0000 C   0  0
   17.0561   -9.6074    0.0000 C   0  0
   15.7390  -10.3209    0.0000 N   0  0
   14.9596  -10.0419    0.0000 C   0  0
   14.2768   -8.7833    0.0000 C   0  0
   16.9596   -8.1867    0.0000 C   0  0
   17.4217   -8.8661    0.0000 C   0  0
   14.2389  -10.4419    0.0000 C   0  0
   13.5458   -9.1833    0.0000 C   0  0
   13.5286  -10.0109    0.0000 C   0  0
   16.1445  -11.0393    0.0000 C   0  0
   15.7251  -11.7498    0.0000 C   0  0
   16.1306  -12.4682    0.0000 C   0  0
   15.7112  -13.1787    0.0000 N   0  0
   14.9001  -11.7418    0.0000 O   0  0
   14.8900  -13.2554    0.0000 N   0  0
   14.7106  -14.0607    0.0000 C   0  0
   15.4210  -14.4800    0.0000 C   0  0
   16.0395  -13.9340    0.0000 C   0  0
   13.9537  -14.3890    0.0000 C   0  0
   16.8448  -14.1131    0.0000 C   0  0
  8 12  2  0
 11 13  2  0
  6  7  1  0
  9 10  1  0
 12 13  1  0
  6 14  1  0
  1  2  2  0
 14 15  1  0
  1  3  1  0
 15 16  1  0
  1  4  1  0
 16 17  1  0
  2  5  1  0
 15 18  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  5 10  2  0
 20 23  1  0
  7 11  1  0
 22 24  1  0
M  END
> <Source_Id>
C11560

> <Synonyms>
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol

> <Canonical_Smiles>
Cc1cc(C)n(CC(O)Cn2c3ccccc3c4ccccc24)n1

> <MMDid>
8471

> <Molecular_Formula>
C20H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.168462

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   13.3628  -14.1087    0.0000 C   0  0
   12.6490  -14.5225    0.0000 C   0  0
   14.0801  -14.5225    0.0000 C   0  0
   13.3663  -13.2811    0.0000 O   0  0
   12.6490  -15.3501    0.0000 C   0  0
   14.0801  -15.3501    0.0000 C   0  0
   14.0835  -12.8639    0.0000 C   0  0
   13.3628  -15.7674    0.0000 C   0  0
   14.0835  -12.0363    0.0000 C   0  0
   13.3663  -16.5984    0.0000 Cl  0  0
   14.8042  -11.6225    0.0000 N   0  0
   13.3663  -11.6225    0.0000 O   0  0
   11.9334  -15.7607    0.0000 C   0  0
   14.7952  -15.7615    0.0000 C   0  0
   15.5176  -12.0367    0.0000 C   0  0
   15.5146  -12.8580    0.0000 C   0  0
   16.2281  -13.2722    0.0000 C   0  0
   16.2320  -11.6222    0.0000 C   0  0
   16.9470  -12.8599    0.0000 C   0  0
   17.7319  -13.1172    0.0000 N   0  0
   18.2191  -12.4502    0.0000 N   0  0
   16.9492  -12.0339    0.0000 C   0  0
   17.7314  -11.7787    0.0000 N   0  0
   19.0441  -12.4514    0.0000 C   0  0
   19.4526  -13.1664    0.0000 C   0  0
   20.2776  -13.1675    0.0000 C   0  0
   20.6910  -12.4536    0.0000 C   0  0
   20.2795  -11.7386    0.0000 C   0  0
   19.4545  -11.7375    0.0000 C   0  0
  1  3  2  0
 11 15  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 22 18  1  0
 18 15  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
 22 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
  8 10  1  0
  9 11  1  0
 22 23  2  0
  9 12  2  0
 21 24  1  0
  6  8  2  0
  5 13  1  0
  1  2  1  0
  6 14  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <Source_Id>
C11561

> <Synonyms>
2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)- acetamide

> <Canonical_Smiles>
Cc1cc(OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4)cc(C)c1Cl

> <MMDid>
8472

> <Molecular_Formula>
C22H19ClN4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.11965371

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   13.7875  -14.5083    0.0000 C   0  0
   13.7875  -15.3375    0.0000 C   0  0
   14.5079  -15.7500    0.0000 C   0  0
   14.5079  -14.0917    0.0000 C   0  0
   15.2241  -14.5083    0.0000 C   0  0
   15.2205  -15.3375    0.0000 C   0  0
   15.9373  -15.7530    0.0000 N   0  0
   15.9444  -14.0948    0.0000 C   0  0
   16.6571  -14.5144    0.0000 N   0  0
   16.6555  -15.3461    0.0000 C   0  0
   13.0691  -15.7504    0.0000 C   0  0
   15.9479  -13.2656    0.0000 C   0  0
   17.3721  -15.7622    0.0000 N   0  0
   18.0928  -15.3533    0.0000 C   0  0
   18.8093  -15.7694    0.0000 N   0  0
   18.0969  -14.5241    0.0000 N   0  0
   18.8176  -14.1111    0.0000 C   0  0
   18.8218  -13.2819    0.0000 C   0  0
   19.5342  -14.5313    0.0000 O   0  0
   18.1052  -12.8658    0.0000 C   0  0
   18.1106  -12.0403    0.0000 C   0  0
   17.3940  -11.6201    0.0000 C   0  0
   16.6733  -12.0331    0.0000 C   0  0
   16.6692  -12.8623    0.0000 C   0  0
   17.3857  -13.2784    0.0000 C   0  0
   15.9609  -11.6129    0.0000 Cl  0  0
  7 10  2  0
 10 13  1  0
  9  8  2  0
 13 14  1  0
  8  5  1  0
 14 15  1  0
  5  4  1  0
 14 16  2  0
  4  1  2  0
 16 17  1  0
  1  2  1  0
 17 18  1  0
  2  3  2  0
 17 19  2  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
  5  6  2  0
  2 11  1  0
  6  7  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  8 12  1  0
 23 26  1  0
M  END
> <Source_Id>
C11562

> <Synonyms>
N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-[2-(4-Chloro-phenyl)-acetyl]-N'-(4,7-dimethyl-quinazolin-2-yl)- guanidine

> <Canonical_Smiles>
Cc1ccc2c(C)nc(N\C(=N\C(=O)Cc3ccc(Cl)cc3)\N)nc2c1

> <MMDid>
8473

> <Molecular_Formula>
C19H18ClN5O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.11998771

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
   15.5135  -13.0349    0.0000 C   0  0
   16.2307  -12.6211    0.0000 C   0  0
   15.5100  -13.8659    0.0000 C   0  0
   14.7962  -12.6177    0.0000 C   0  0
   16.9480  -13.0418    0.0000 N   0  0
   14.7962  -14.2763    0.0000 C   0  0
   14.0755  -13.0349    0.0000 C   0  0
   14.0755  -13.8659    0.0000 C   0  0
   13.3617  -12.6246    0.0000 O   0  0
   13.3617  -14.2797    0.0000 O   0  0
   12.6481  -13.0385    0.0000 C   0  0
   12.6465  -13.8685    0.0000 C   0  0
   17.5498  -14.4340    0.0000 N   0  0
   16.9445  -13.8728    0.0000 C   0  0
   16.2237  -14.2763    0.0000 C   0  0
   16.3863  -15.0865    0.0000 C   0  0
   17.2070  -15.1809    0.0000 N   0  0
   18.3569  -14.2717    0.0000 C   0  0
   18.9009  -14.8919    0.0000 C   0  0
   19.7100  -14.7309    0.0000 C   0  0
   19.9751  -13.9497    0.0000 C   0  0
   19.4311  -13.3294    0.0000 C   0  0
   18.6220  -13.4904    0.0000 C   0  0
   15.8277  -15.6937    0.0000 C   0  0
   16.0743  -16.4810    0.0000 C   0  0
   15.5143  -17.0841    0.0000 C   0  0
   15.7609  -17.8714    0.0000 C   0  0
   16.5660  -18.0515    0.0000 C   0  0
   17.1246  -17.4443    0.0000 C   0  0
   16.8780  -16.6570    0.0000 C   0  0
  2  5  2  0
  3  6  1  0
  3 15  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  4  7  2  0
  5 14  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  7  8  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 18  1  0
 16 24  1  0
  9 11  1  0
 24 25  1  0
  1  2  1  0
 10 12  1  0
 14 15  2  0
  1  3  2  0
  1  4  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <Source_Id>
C11563

> <Synonyms>
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline

> <Canonical_Smiles>
COc1cc2cnc3c(c(Cc4ccccc4)nn3c5ccccc5)c2cc1OC

> <MMDid>
8474

> <Molecular_Formula>
C25H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.163377

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   12.5783  -14.1653    0.0000 C   0  0
   11.8621  -14.5749    0.0000 C   0  0
   11.8596  -15.4056    0.0000 C   0  0
   12.5712  -15.8230    0.0000 C   0  0
   14.0794  -14.3370    0.0000 O   0  0
   13.2961  -14.5822    0.0000 C   0  0
   13.2896  -15.4039    0.0000 C   0  0
   14.0699  -15.6655    0.0000 N   0  0
   14.5576  -15.0021    0.0000 C   0  0
   15.3868  -15.0064    0.0000 C   0  0
   15.7909  -15.7270    0.0000 C   0  0
   16.6201  -15.7313    0.0000 C   0  0
   17.0406  -15.0149    0.0000 C   0  0
   16.6277  -14.2941    0.0000 C   0  0
   15.7985  -14.2897    0.0000 C   0  0
   15.3730  -16.4424    0.0000 O   0  0
   17.0482  -13.5777    0.0000 N   0  0
   17.8773  -13.5820    0.0000 C   0  0
   18.2936  -12.8656    0.0000 O   0  0
   18.2860  -14.3029    0.0000 C   0  0
   19.1152  -14.3073    0.0000 O   0  0
   19.5280  -15.0281    0.0000 C   0  0
   19.1064  -15.7399    0.0000 C   0  0
   19.5193  -16.4607    0.0000 C   0  0
   20.3484  -16.4651    0.0000 C   0  0
   20.7647  -15.7487    0.0000 C   0  0
   20.3560  -15.0279    0.0000 C   0  0
   20.7571  -17.1859    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4  7  1  0
 11 16  1  0
  5  6  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 18 20  1  0
  6  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
  6  7  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10 11  2  0
 25 28  1  0
M  END
> <Source_Id>
C11564

> <Synonyms>
N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide

> <Canonical_Smiles>
Cc1ccc(OCC(=O)Nc2ccc(O)c(c2)c3oc4ccccc4n3)cc1

> <MMDid>
8475

> <Molecular_Formula>
C22H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.126658

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   14.2491  -13.7611    0.0000 C   0  0
   13.5246  -14.1749    0.0000 C   0  0
   13.5221  -15.0097    0.0000 C   0  0
   14.2420  -15.4271    0.0000 C   0  0
   15.7578  -15.2623    0.0000 N   0  0
   14.9788  -14.1948    0.0000 C   0  0
   14.9831  -15.0122    0.0000 C   0  0
   15.7546  -13.9400    0.0000 N   0  0
   16.2362  -14.5956    0.0000 C   0  0
   17.0077  -14.3374    0.0000 N   0  0
   17.0017  -13.5248    0.0000 C   0  0
   16.2268  -13.2818    0.0000 C   0  0
   17.6667  -13.0333    0.0000 C   0  0
   18.4311  -13.3675    0.0000 C   0  0
   19.1034  -12.8736    0.0000 C   0  0
   19.0112  -12.0455    0.0000 C   0  0
   18.2468  -11.7112    0.0000 C   0  0
   17.5745  -12.2051    0.0000 C   0  0
   16.0158  -16.0543    0.0000 C   0  0
   15.4620  -16.6737    0.0000 C   0  0
   15.7241  -17.4657    0.0000 C   0  0
  1  2  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  2  3  1  0
  5  9  1  0
  8  6  1  0
  6  7  2  0
  7  5  1  0
  3  4  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 13  1  0
  4  7  1  0
  5 19  1  0
  6  1  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source_Id>
C11565

> <Synonyms>
8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene

> <Canonical_Smiles>
C=CCn1c2ccccc2n3cc(nc13)c4ccccc4

> <MMDid>
8476

> <Molecular_Formula>
C18H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.126597

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   13.6250  -15.1000    0.0000 C   0  0
   13.6250  -14.2708    0.0000 C   0  0
   14.3454  -13.8583    0.0000 C   0  0
   15.0574  -14.2708    0.0000 C   0  0
   15.0574  -15.1000    0.0000 C   0  0
   14.3454  -15.5167    0.0000 C   0  0
   15.7763  -13.8589    0.0000 C   0  0
   16.4582  -14.3288    0.0000 C   0  0
   12.9066  -15.5170    0.0000 Cl  0  0
   17.1247  -13.8353    0.0000 N   0  0
   17.7995  -14.3175    0.0000 C   0  0
   16.7124  -15.1094    0.0000 N   0  0
   17.5391  -15.1078    0.0000 O   0  0
   18.5191  -13.9057    0.0000 C   0  0
   18.5171  -13.0774    0.0000 C   0  0
   19.2366  -12.6623    0.0000 C   0  0
   19.9502  -13.0805    0.0000 C   0  0
   19.9484  -13.9097    0.0000 C   0  0
   19.2330  -14.3206    0.0000 C   0  0
   19.2299  -15.1498    0.0000 O   0  0
   19.9429  -15.5691    0.0000 C   0  0
  4  5  1  0
  8 10  1  0
 11 13  1  0
 12  8  2  0
 12 13  1  0
  5  6  2  0
  6  1  1  0
 11 14  1  0
  4  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  1  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 11  2  0
 19 20  1  0
  3  4  2  0
 20 21  1  0
M  END
> <Source_Id>
C11566

> <Synonyms>
3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole

> <Canonical_Smiles>
COc1ccccc1c2onc(Cc3ccc(Cl)cc3)n2

> <MMDid>
8477

> <Molecular_Formula>
C16H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06655571

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   12.4125  -13.5167    0.0000 C   0  0
   12.4125  -14.3458    0.0000 C   0  0
   13.1329  -14.7583    0.0000 C   0  0
   13.1329  -13.1000    0.0000 C   0  0
   13.8490  -13.5167    0.0000 C   0  0
   13.8456  -14.3478    0.0000 C   0  0
   14.6352  -14.6067    0.0000 S   0  0
   14.6408  -13.2602    0.0000 C   0  0
   15.1240  -13.9356    0.0000 C   0  0
   15.9489  -13.8564    0.0000 N   0  0
   16.2907  -13.1017    0.0000 C   0  0
   15.8075  -12.4264    0.0000 N   0  0
   14.9825  -12.5056    0.0000 C   0  0
   14.5033  -11.8341    0.0000 N   0  0
   17.1160  -13.0225    0.0000 S   0  0
   17.5994  -13.6982    0.0000 C   0  0
   18.4248  -13.6189    0.0000 C   0  0
   18.9040  -14.2946    0.0000 C   0  0
   18.5594  -15.0448    0.0000 C   0  0
   19.0386  -15.7163    0.0000 C   0  0
   19.8640  -15.6370    0.0000 C   0  0
   20.2101  -14.8821    0.0000 C   0  0
   19.7267  -14.2105    0.0000 C   0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5  6  2  0
 13 14  1  0
  6  7  1  0
 11 15  1  0
  7  9  1  0
 15 16  1  0
  8  5  1  0
 16 17  1  0
  3  6  1  0
 17 18  1  0
  5  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <Source_Id>
C11567

> <Synonyms>
2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3- d]pyrimidin-4-ylamine

> <Canonical_Smiles>
Nc1nc(SCCc2ccccc2)nc3sc4CCCCc4c13

> <MMDid>
8478

> <Molecular_Formula>
C18H19N3S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.102039

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
   14.3745  -14.3297    0.0000 C   0  0
   14.3779  -13.5022    0.0000 C   0  0
   15.0883  -14.7470    0.0000 C   0  0
   13.6607  -14.7435    0.0000 C   0  0
   15.0951  -13.0884    0.0000 C   0  0
   13.6607  -13.0849    0.0000 C   0  0
   15.8055  -14.3332    0.0000 C   0  0
   12.9400  -14.3297    0.0000 C   0  0
   15.8124  -13.5091    0.0000 C   0  0
   12.9400  -13.5022    0.0000 C   0  0
   16.5193  -14.7539    0.0000 N   0  0
   16.5331  -13.0987    0.0000 N   0  0
   17.2469  -13.5194    0.0000 C   0  0
   17.2405  -14.3491    0.0000 C   0  0
   18.0276  -14.6116    0.0000 N   0  0
   18.0379  -13.2691    0.0000 C   0  0
   18.5155  -13.9442    0.0000 C   0  0
   19.3391  -13.8682    0.0000 C   0  0
   19.6850  -13.1170    0.0000 C   0  0
   19.2073  -12.4418    0.0000 C   0  0
   18.3838  -12.5178    0.0000 C   0  0
   18.2784  -15.3975    0.0000 C   0  0
   17.7231  -16.0077    0.0000 C   0  0
   17.9738  -16.7936    0.0000 O   0  0
   17.4185  -17.4038    0.0000 C   0  0
   16.9170  -15.8318    0.0000 O   0  0
   17.6692  -18.1898    0.0000 C   0  0
  8 10  2  0
  1  2  1  0
  1  3  1  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 16 13  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  6 10  1  0
 15 22  1  0
  7 11  1  0
 22 23  1  0
  9 12  1  0
 23 24  1  0
 11 14  2  0
 24 25  1  0
 12 13  2  0
 23 26  2  0
  7  9  1  0
 25 27  1  0
M  END
> <Source_Id>
C11568

> <Synonyms>
(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester

> <Canonical_Smiles>
CCOC(=O)Cn1c2ccccc2c3nc4cc5ccccc5cc4nc13

> <MMDid>
8479

> <Molecular_Formula>
C22H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.132077

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   16.7292  -14.1416    0.0000 N   0  0
   16.0541  -14.6264    0.0000 C   0  0
   16.3052  -15.4175    0.0000 N   0  0
   17.1355  -15.4203    0.0000 C   0  0
   17.3922  -14.6310    0.0000 N   0  0
   16.7295  -13.3147    0.0000 C   0  0
   17.4460  -12.9058    0.0000 C   0  0
   17.4502  -12.0767    0.0000 C   0  0
   16.7379  -11.6564    0.0000 C   0  0
   16.0171  -12.0694    0.0000 C   0  0
   16.0130  -12.8986    0.0000 C   0  0
   15.2671  -14.3670    0.0000 C   0  0
   15.1004  -13.5549    0.0000 C   0  0
   14.3131  -13.2911    0.0000 C   0  0
   13.6926  -13.8437    0.0000 C   0  0
   13.8594  -14.6558    0.0000 C   0  0
   14.6466  -14.9154    0.0000 C   0  0
   17.6215  -16.0907    0.0000 C   0  0
   17.2798  -16.8477    0.0000 C   0  0
   17.7672  -17.5206    0.0000 C   0  0
   18.5920  -17.4323    0.0000 C   0  0
   18.9296  -16.6795    0.0000 C   0  0
   18.4464  -16.0066    0.0000 C   0  0
   18.7839  -15.2497    0.0000 O   0  0
   14.8133  -15.7275    0.0000 O   0  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 18  1  0
  1  6  1  0
 23 24  1  0
 17 25  1  0
M  END
> <Source_Id>
C11569

> <Synonyms>
2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol

> <Canonical_Smiles>
Oc1ccccc1c2nc(c3ccccc3O)n(n2)c4ccccc4

> <MMDid>
8480

> <Molecular_Formula>
C20H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.116427

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   16.0375  -13.7249    0.0000 O   0  0
   15.3666  -14.2056    0.0000 C   0  0
   15.6177  -14.9925    0.0000 N   0  0
   16.4438  -14.9953    0.0000 N   0  0
   16.7005  -14.2102    0.0000 C   0  0
   14.5838  -13.9462    0.0000 C   0  0
   14.4171  -13.1382    0.0000 C   0  0
   13.6340  -12.8786    0.0000 C   0  0
   13.0176  -13.4270    0.0000 C   0  0
   13.1844  -14.2350    0.0000 C   0  0
   13.9674  -14.4946    0.0000 C   0  0
   17.4877  -13.9597    0.0000 C   0  0
   18.1533  -14.4477    0.0000 S   0  0
   18.8228  -13.9641    0.0000 C   0  0
   18.5684  -13.1781    0.0000 C   0  0
   17.7425  -13.1786    0.0000 C   0  0
   14.1342  -15.3026    0.0000 Cl  0  0
   19.6070  -14.2207    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2  6  1  0
 13 14  1  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  5 12  1  0
  5  1  1  0
 11 17  1  0
  6  7  2  0
 14 18  1  0
M  END
> <Source_Id>
C11570

> <Synonyms>
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole

> <Canonical_Smiles>
Cc1ccc(s1)c2oc(nn2)c3ccccc3Cl

> <MMDid>
8481

> <Molecular_Formula>
C13H9ClN2OS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.01241171

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   13.2250  -13.0874    0.0000 C   0  0
   13.2250  -12.2624    0.0000 C   0  0
   13.9412  -11.8499    0.0000 C   0  0
   13.9412  -13.4999    0.0000 C   0  0
   14.6532  -13.0874    0.0000 C   0  0
   14.6498  -12.2604    0.0000 C   0  0
   15.4353  -12.0015    0.0000 S   0  0
   16.7154  -12.9189    0.0000 N   0  0
   15.9254  -12.6655    0.0000 C   0  0
   15.4408  -13.3397    0.0000 N   0  0
   15.9336  -14.0083    0.0000 C   0  0
   16.7211  -13.7449    0.0000 C   0  0
   17.3920  -14.2204    0.0000 C   0  0
   17.3121  -15.0415    0.0000 C   0  0
   17.9833  -15.5213    0.0000 C   0  0
   18.7343  -15.1799    0.0000 C   0  0
   18.8142  -14.3588    0.0000 C   0  0
   18.1431  -13.8790    0.0000 C   0  0
   19.4055  -15.6597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  8  9  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
 10  5  1  0
  4  1  1  0
  9 10  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
 16 19  1  0
M  END
> <Source_Id>
C11571

> <Synonyms>
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole

> <Canonical_Smiles>
Cc1ccc(cc1)c2cn3c4CCCCc4sc3n2

> <MMDid>
8482

> <Molecular_Formula>
C16H16N2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.103419

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   15.2333  -14.9167    0.0000 C   0  0
   15.2333  -15.7459    0.0000 C   0  0
   15.9495  -16.1625    0.0000 C   0  0
   15.9495  -14.5042    0.0000 C   0  0
   16.6657  -14.9167    0.0000 C   0  0
   16.6622  -15.7459    0.0000 C   0  0
   17.3790  -16.1655    0.0000 C   0  0
   18.0994  -15.7520    0.0000 C   0  0
   18.1030  -14.9228    0.0000 C   0  0
   17.3861  -14.5072    0.0000 O   0  0
   18.8167  -14.5042    0.0000 C   0  0
   19.5381  -14.9094    0.0000 C   0  0
   20.2518  -14.4907    0.0000 C   0  0
   20.2441  -13.6628    0.0000 C   0  0
   19.5226  -13.2535    0.0000 C   0  0
   18.8090  -13.6762    0.0000 C   0  0
   17.3708  -16.9917    0.0000 O   0  0
   15.9417  -16.9917    0.0000 O   0  0
   14.5149  -14.5038    0.0000 O   0  0
   15.9506  -13.6750    0.0000 C   0  0
   16.6697  -13.2593    0.0000 C   0  0
   16.6708  -12.4301    0.0000 C   0  0
   17.3899  -12.0185    0.0000 C   0  0
   15.9527  -12.0167    0.0000 C   0  0
   14.5181  -16.1572    0.0000 C   0  0
   13.8044  -15.7435    0.0000 C   0  0
   13.0892  -16.1548    0.0000 C   0  0
   12.3754  -15.7411    0.0000 C   0  0
   13.0878  -16.9798    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  4 20  1  0
  1  2  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
  5  4  1  0
 22 24  1  0
  4  1  2  0
  2 25  1  0
 11 12  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 13 14  2  0
 27 28  1  0
 14 15  1  0
 27 29  1  0
M  END
> <Source_Id>
C11573

> <Synonyms>
6,8-Di-DMA-chrysin
 6,8-Di-(3,3-dimethylallyl)chrysin
 6,8-Di-(3,3-DMA)chrysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8-Di-DMA-chrysin

> <Canonical_Smiles>
CC(=CCc1c(O)c(CC=C(C)C)c2OC(=CC(=O)c2c1O)c3ccccc3)C

> <MMDid>
8483

> <Molecular_Formula>
C25H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.18311

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   16.6625  -13.8834    0.0000 C   0  0
   16.6625  -14.7125    0.0000 C   0  0
   17.3787  -15.1292    0.0000 C   0  0
   17.3787  -13.4709    0.0000 C   0  0
   18.0948  -13.8834    0.0000 C   0  0
   18.0913  -14.7125    0.0000 C   0  0
   18.8082  -15.1322    0.0000 C   0  0
   19.5286  -14.7186    0.0000 C   0  0
   19.5322  -13.8895    0.0000 C   0  0
   18.8153  -13.4739    0.0000 O   0  0
   20.2458  -13.4709    0.0000 C   0  0
   20.9673  -13.8761    0.0000 C   0  0
   21.6810  -13.4574    0.0000 C   0  0
   21.6733  -12.6295    0.0000 C   0  0
   20.9518  -12.2201    0.0000 C   0  0
   20.2381  -12.6429    0.0000 C   0  0
   18.8000  -15.9584    0.0000 O   0  0
   17.3709  -15.9584    0.0000 O   0  0
   15.9440  -13.4705    0.0000 O   0  0
   15.9473  -15.1239    0.0000 C   0  0
   15.2335  -14.7102    0.0000 C   0  0
   14.5184  -15.1215    0.0000 C   0  0
   13.8046  -14.7078    0.0000 C   0  0
   14.5170  -15.9465    0.0000 C   0  0
   13.0894  -15.1191    0.0000 C   0  0
   12.3756  -14.7054    0.0000 C   0  0
   11.6605  -15.1167    0.0000 C   0  0
   10.9467  -14.7031    0.0000 C   0  0
   11.6591  -15.9417    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  2 20  1  0
  1  2  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
  5  4  1  0
 22 24  1  0
  4  1  2  0
 23 25  1  0
 11 12  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 13 14  2  0
 27 28  1  0
 14 15  1  0
 27 29  1  0
M  END
> <Source_Id>
C11574

> <Synonyms>
6-Geranylchrysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Geranylchrysin

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1c(O)cc2OC(=CC(=O)c2c1O)c3ccccc3)\C)C

> <MMDid>
8484

> <Molecular_Formula>
C25H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.18311

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   14.1750  -15.3209    0.0000 C   0  0
   14.1750  -16.1500    0.0000 C   0  0
   14.8912  -16.5667    0.0000 C   0  0
   14.8912  -14.9084    0.0000 C   0  0
   15.6073  -15.3209    0.0000 C   0  0
   15.6038  -16.1500    0.0000 C   0  0
   16.3207  -16.5697    0.0000 C   0  0
   17.0411  -16.1561    0.0000 C   0  0
   17.0447  -15.3270    0.0000 C   0  0
   16.3278  -14.9114    0.0000 O   0  0
   17.7583  -14.9084    0.0000 C   0  0
   18.4798  -15.3136    0.0000 C   0  0
   19.1935  -14.8949    0.0000 C   0  0
   19.1858  -14.0670    0.0000 C   0  0
   18.4643  -13.6576    0.0000 C   0  0
   17.7506  -14.0804    0.0000 C   0  0
   16.3125  -17.3959    0.0000 O   0  0
   14.8834  -17.3959    0.0000 O   0  0
   13.4565  -14.9080    0.0000 O   0  0
   14.8922  -14.0792    0.0000 C   0  0
   15.6114  -13.6634    0.0000 C   0  0
   15.6124  -12.8343    0.0000 C   0  0
   16.3316  -12.4227    0.0000 C   0  0
   14.8943  -12.4209    0.0000 C   0  0
   16.3347  -11.5977    0.0000 C   0  0
   17.0507  -11.1879    0.0000 C   0  0
   17.0539  -10.3629    0.0000 C   0  0
   17.7699   -9.9531    0.0000 C   0  0
   16.3410   -9.9477    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  4 20  1  0
  1  2  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
  5  4  1  0
 22 24  1  0
  4  1  2  0
 23 25  1  0
 11 12  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 13 14  2  0
 27 28  1  0
 14 15  1  0
 27 29  1  0
M  END
> <Source_Id>
C11575

> <Synonyms>
8-Geranylchrysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Geranylchrysin

> <Canonical_Smiles>
CC(=CCC\C(=C\Cc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccccc3)\C)C

> <MMDid>
8485

> <Molecular_Formula>
C25H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.18311

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   15.2375  -15.0292    0.0000 C   0  0
   15.2375  -15.8584    0.0000 C   0  0
   15.9578  -16.2709    0.0000 C   0  0
   15.9578  -14.6125    0.0000 C   0  0
   16.6740  -15.0292    0.0000 C   0  0
   16.6705  -15.8584    0.0000 C   0  0
   17.3874  -16.2739    0.0000 C   0  0
   18.1036  -15.8645    0.0000 C   0  0
   18.1072  -15.0353    0.0000 C   0  0
   17.3945  -14.6155    0.0000 O   0  0
   18.8208  -14.6125    0.0000 C   0  0
   19.5423  -15.0219    0.0000 C   0  0
   20.2560  -14.5990    0.0000 C   0  0
   20.2483  -13.7712    0.0000 C   0  0
   19.5268  -13.3660    0.0000 C   0  0
   18.8131  -13.7846    0.0000 C   0  0
   17.3792  -17.1000    0.0000 O   0  0
   15.9500  -17.1000    0.0000 O   0  0
   14.5190  -14.6122    0.0000 O   0  0
   14.5190  -16.2712    0.0000 C   0  0
   13.8002  -15.8591    0.0000 C   0  0
   13.0818  -16.2720    0.0000 C   0  0
   12.3671  -15.8599    0.0000 C   0  0
   13.0822  -17.1012    0.0000 C   0  0
   18.8162  -16.2801    0.0000 O   0  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  2 20  1  0
  1  2  1  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
  5  4  1  0
 22 24  1  0
  4  1  2  0
  8 25  1  0
M  END
> <Source_Id>
C11576

> <Synonyms>
6-(3,3-DMA)galangin
 6-(3,3-Dimethylallyl)galangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(3,3-DMA)galangin

> <Canonical_Smiles>
CC(=CCc1c(O)cc2OC(=C(O)C(=O)c2c1O)c3ccccc3)C

> <MMDid>
8486

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   14.1750  -14.7167    0.0000 C   0  0
   14.1750  -15.5459    0.0000 C   0  0
   14.8953  -15.9584    0.0000 C   0  0
   14.8953  -14.3000    0.0000 C   0  0
   15.6115  -14.7167    0.0000 C   0  0
   15.6080  -15.5459    0.0000 C   0  0
   16.3249  -15.9614    0.0000 C   0  0
   17.0411  -15.5520    0.0000 C   0  0
   17.0447  -14.7228    0.0000 C   0  0
   16.3320  -14.3030    0.0000 O   0  0
   17.7583  -14.3000    0.0000 C   0  0
   18.4798  -14.7094    0.0000 C   0  0
   19.1935  -14.2865    0.0000 C   0  0
   19.1858  -13.4587    0.0000 C   0  0
   18.4643  -13.0535    0.0000 C   0  0
   17.7506  -13.4721    0.0000 C   0  0
   16.3167  -16.7875    0.0000 O   0  0
   14.8875  -16.7875    0.0000 O   0  0
   13.4565  -14.2997    0.0000 O   0  0
   17.7537  -15.9676    0.0000 O   0  0
   18.4700  -15.5581    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  2  0
  7 17  2  0
  6  7  1  0
  3 18  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 19  1  0
  9 11  1  0
  8 20  1  0
  1  2  1  0
 20 21  1  0
M  END
> <Source_Id>
C11577

> <Synonyms>
3-Methylgalangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylgalangin

> <Canonical_Smiles>
COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3

> <MMDid>
8487

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   15.6004  -14.9168    0.0000 C   0  0
   15.5970  -15.7444    0.0000 C   0  0
   14.8866  -14.4996    0.0000 C   0  0
   16.3211  -14.5030    0.0000 O   0  0
   16.3142  -16.1616    0.0000 C   0  0
   14.8866  -16.1582    0.0000 C   0  0
   14.1694  -14.9168    0.0000 C   0  0
   14.8866  -13.6720    0.0000 C   0  0
   17.0384  -14.9203    0.0000 C   0  0
   17.0349  -15.7513    0.0000 C   0  0
   16.3108  -16.9858    0.0000 O   0  0
   14.1694  -15.7444    0.0000 C   0  0
   14.8866  -16.9823    0.0000 O   0  0
   13.4522  -14.5030    0.0000 O   0  0
   15.6004  -13.2616    0.0000 C   0  0
   17.7591  -14.5065    0.0000 C   0  0
   17.7487  -16.1685    0.0000 O   0  0
   15.6004  -12.4375    0.0000 C   0  0
   18.4763  -14.9272    0.0000 C   0  0
   17.7591  -13.6789    0.0000 C   0  0
   16.3142  -12.0237    0.0000 C   0  0
   14.8866  -12.0237    0.0000 C   0  0
   19.1970  -14.5134    0.0000 C   0  0
   18.4797  -13.2651    0.0000 C   0  0
   19.1970  -13.6823    0.0000 C   0  0
   18.4654  -15.7598    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 23 25  2  0
  7 12  1  0
  9 10  2  0
 24 25  1  0
 17 26  1  0
M  END
> <Source_Id>
C11578

> <Synonyms>
8-(3,3-Dimethylallyl)-3-methylgalangin
 8-(3,3-DMA)-3-methylgalangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-(3,3-Dimethylallyl)-3-methylgalangin

> <Canonical_Smiles>
COC1=C(Oc2c(CC=C(C)C)c(O)cc(O)c2C1=O)c3ccccc3

> <MMDid>
8488

> <Molecular_Formula>
C21H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.131075

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   14.8833  -13.0508    0.0000 C   0  0
   14.1689  -12.6383    0.0000 C   0  0
   15.5978  -12.6383    0.0000 C   0  0
   15.6260  -13.4122    0.0000 C   0  0
   14.1689  -11.8133    0.0000 C   0  0
   14.8866  -13.8746    0.0000 C   0  0
   15.6004  -14.2918    0.0000 C   0  0
   15.5970  -15.1194    0.0000 C   0  0
   16.3211  -13.8780    0.0000 O   0  0
   16.3142  -15.5366    0.0000 C   0  0
   14.8866  -15.5332    0.0000 C   0  0
   14.1694  -14.2918    0.0000 C   0  0
   17.0384  -14.2953    0.0000 C   0  0
   17.0349  -15.1263    0.0000 C   0  0
   16.3108  -16.3608    0.0000 O   0  0
   14.1694  -15.1194    0.0000 C   0  0
   14.8866  -16.3573    0.0000 O   0  0
   13.4522  -13.8780    0.0000 O   0  0
   17.7591  -13.8815    0.0000 C   0  0
   17.7487  -15.5435    0.0000 O   0  0
   18.4763  -14.3022    0.0000 C   0  0
   17.7591  -13.0539    0.0000 C   0  0
   19.1970  -13.8884    0.0000 C   0  0
   18.4797  -12.6401    0.0000 C   0  0
   19.1970  -13.0573    0.0000 C   0  0
   18.4654  -15.1348    0.0000 C   0  0
  1  4  1  0
  1  2  1  0
  2  5  2  0
  6  1  1  0
  1  3  1  0
  7  8  2  0
  7  6  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 12 16  1  0
 13 14  2  0
 24 25  1  0
 20 26  1  0
M  END
> <Source_Id>
C11579

> <Synonyms>
8-(1,1-Dimethylallyl)-3-methylgalangin
 8-(1,1-DMA)-3-methylgalangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-(1,1-Dimethylallyl)-3-methylgalangin

> <Canonical_Smiles>
COC1=C(Oc2c(C1=O)c(O)cc(O)c2C(C)(C)C=C)c3ccccc3

> <MMDid>
8489

> <Molecular_Formula>
C21H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.131075

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   14.1667  -12.6383    0.0000 C   0  0
   13.4564  -12.2258    0.0000 C   0  0
   14.8811  -12.2258    0.0000 C   0  0
   14.9094  -12.9955    0.0000 C   0  0
   13.4564  -11.4008    0.0000 C   0  0
   14.1699  -13.4621    0.0000 C   0  0
   14.8837  -13.8751    0.0000 C   0  0
   14.8803  -14.7027    0.0000 C   0  0
   15.6044  -13.4655    0.0000 O   0  0
   15.6017  -15.1158    0.0000 C   0  0
   14.1699  -15.1165    0.0000 C   0  0
   13.4569  -13.8751    0.0000 C   0  0
   16.3217  -13.8786    0.0000 C   0  0
   16.3182  -14.7055    0.0000 C   0  0
   15.5983  -15.9400    0.0000 O   0  0
   13.4569  -14.7027    0.0000 C   0  0
   14.1699  -15.9406    0.0000 O   0  0
   12.7355  -13.4655    0.0000 O   0  0
   17.0424  -13.4648    0.0000 C   0  0
   17.0320  -15.1227    0.0000 O   0  0
   17.7596  -13.8855    0.0000 C   0  0
   17.0424  -12.6414    0.0000 C   0  0
   18.4803  -13.4717    0.0000 C   0  0
   17.7630  -12.2276    0.0000 C   0  0
   18.4803  -12.6406    0.0000 C   0  0
   19.1913  -12.2293    0.0000 O   0  0
   19.9093  -12.6429    0.0000 C   0  0
  1  2  1  0
  2  5  2  0
  6  1  1  0
  1  3  1  0
  7  8  2  0
  7  6  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 12 16  1  0
 13 14  2  0
 24 25  1  0
 25 26  1  0
  1  4  1  0
 26 27  1  0
M  END
> <Source_Id>
C11580

> <Synonyms>
8-(1,1-DMA)kaempferide
 8-(1,1-Dimethylallyl)kaempferide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-(1,1-DMA)kaempferide

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)c(c3O2)C(C)(C)C=C

> <MMDid>
8490

> <Molecular_Formula>
C21H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.12599

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   14.8833  -13.0508    0.0000 C   0  0
   14.1689  -12.6383    0.0000 C   0  0
   15.5978  -12.6383    0.0000 C   0  0
   15.6260  -13.4122    0.0000 C   0  0
   14.1689  -11.8133    0.0000 C   0  0
   14.8866  -13.8746    0.0000 C   0  0
   15.6004  -14.2918    0.0000 C   0  0
   15.5970  -15.1194    0.0000 C   0  0
   16.3211  -13.8780    0.0000 O   0  0
   16.3142  -15.5366    0.0000 C   0  0
   14.8866  -15.5332    0.0000 C   0  0
   14.1694  -14.2918    0.0000 C   0  0
   17.0384  -14.2953    0.0000 C   0  0
   17.0349  -15.1263    0.0000 C   0  0
   16.3108  -16.3608    0.0000 O   0  0
   14.1694  -15.1194    0.0000 C   0  0
   14.8866  -16.3573    0.0000 O   0  0
   13.4522  -13.8780    0.0000 O   0  0
   17.7591  -13.8815    0.0000 C   0  0
   17.7487  -15.5435    0.0000 O   0  0
   18.4763  -14.3022    0.0000 C   0  0
   17.7591  -13.0539    0.0000 C   0  0
   19.1970  -13.8884    0.0000 C   0  0
   18.4797  -12.6401    0.0000 C   0  0
   19.1970  -13.0573    0.0000 C   0  0
  1  4  1  0
  1  2  1  0
  2  5  2  0
  6  1  1  0
  1  3  1  0
  7  8  2  0
  7  6  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
  9 13  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 12 16  1  0
 13 14  2  0
 24 25  1  0
M  END
> <Source_Id>
C11581

> <Synonyms>
8-(1,1-Dimethylallyl)galangin
 8-(1,1-DMA)galangin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-(1,1-Dimethylallyl)galangin

> <Canonical_Smiles>
CC(C)(C=C)c1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccccc3)O

> <MMDid>
8491

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   14.6292  -15.5458    0.0000 C   0  0
   14.6292  -16.3750    0.0000 C   0  0
   15.3496  -16.7916    0.0000 C   0  0
   16.0657  -16.3750    0.0000 C   0  0
   16.0657  -15.5458    0.0000 C   0  0
   15.3496  -15.1333    0.0000 C   0  0
   15.3417  -14.3041    0.0000 N   0  0
   16.0583  -13.8834    0.0000 N   0  0
   16.7800  -15.1329    0.0000 Cl  0  0
   18.7250  -15.7958    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C11582

> <Synonyms>
2-Chlorophenylhydrazine hydrochloride
 o-Chlorophenylhydrazine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chlorophenylhydrazine hydrochloride

> <Canonical_Smiles>
Cl.NNc1ccccc1Cl

> <MMDid>
8492

> <Molecular_Formula>
C6H8Cl2N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.00645342

$$$$

  SciTegic01210910582D

 34 34  0  0  0  0            999 V2000
   17.0156  -16.4733    0.0000 C   0  0
   17.7257  -16.8826    0.0000 C   0  0
   16.3089  -16.8826    0.0000 N   0  0
   17.0294  -15.5121    0.0000 C   0  0
   17.7257  -17.6974    0.0000 O   0  0
   15.6031  -16.4733    0.0000 C   0  0
   16.2462  -15.0574    0.0000 S   0  0
   14.8964  -16.8826    0.0000 C   0  0
   15.6031  -15.6591    0.0000 O   0  0
   14.1899  -16.4733    0.0000 C   0  0
   13.4798  -16.8826    0.0000 C   0  0
   12.7774  -16.4733    0.0000 C   0  0
   13.4798  -17.6974    0.0000 N   0  0
   12.0708  -16.8826    0.0000 O   0  0
   12.7808  -15.6591    0.0000 O   0  0
   18.4356  -16.4729    0.0000 N   0  0
   19.1414  -16.8823    0.0000 C   0  0
   19.8513  -16.4726    0.0000 C   0  0
   20.5613  -16.8819    0.0000 O   0  0
   19.8511  -15.6576    0.0000 O   0  0
   14.7816  -13.4328    0.0000 P   0  0
   14.7747  -12.6086    0.0000 N   0  0
   15.5057  -13.8362    0.0000 N   0  0
   14.0712  -13.8603    0.0000 O   0  0
   14.0643  -13.0190    0.0000 O   0  0
   15.4885  -12.1948    0.0000 C   0  0
   14.0643  -12.1948    0.0000 C   0  0
   15.5230  -14.6603    0.0000 C   0  0
   14.0850  -14.6914    0.0000 C   0  0
   16.2023  -12.6017    0.0000 C   0  0
   13.3505  -12.6086    0.0000 C   0  0
   14.8126  -15.0914    0.0000 C   0  0
   16.9126  -12.1914    0.0000 Cl  0  0
   12.6367  -12.1948    0.0000 Cl  0  0
 12 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 31 34  1  0
 29 32  1  0
 28  7  1  0
M  END
> <Source_Id>
C11583

> <Synonyms>
4-Glutathionyl cyclophosphamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Glutathionyl cyclophosphamide

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
8493

> <Molecular_Formula>
C17H30Cl2N5O8PS

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.09297842

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   15.9458  -13.7592    0.0000 O   0  0
   15.2018  -14.1150    0.0000 C   0  0  2  0  0  0
   14.4977  -13.7115    0.0000 O   0  0
   15.2018  -14.9329    0.0000 C   0  0  1  0  0  0
   13.7866  -14.1150    0.0000 C   0  0  1  0  0  0
   14.4977  -15.3440    0.0000 C   0  0  2  0  0  0
   15.9095  -15.3440    0.0000 O   0  0
   13.7866  -14.9329    0.0000 C   0  0  2  0  0  0
   13.0790  -13.7115    0.0000 C   0  0
   14.5012  -16.1620    0.0000 O   0  0
   13.0790  -15.3474    0.0000 O   0  0
   13.0824  -12.8935    0.0000 O   0  0
   12.3714  -14.1150    0.0000 O   0  0
   18.0956  -14.1668    0.0000 C   0  0
   18.0956  -15.0089    0.0000 C   0  0
   18.8135  -13.7488    0.0000 O   0  0
   17.3707  -13.7592    0.0000 C   0  0
   18.8238  -15.4227    0.0000 C   0  0
   17.3707  -15.4262    0.0000 C   0  0
   19.5453  -14.1634    0.0000 C   0  0
   16.6603  -14.1668    0.0000 C   0  0
   19.5591  -15.0124    0.0000 C   0  0
   18.8238  -16.2510    0.0000 C   0  0
   16.6603  -15.0089    0.0000 C   0  0
   20.2564  -13.7523    0.0000 O   0  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  9 13  2  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 18 23  1  0
 19 24  2  0
 20 25  2  0
 21  1  1  0
 20 22  1  0
 21 24  1  0
M  END
> <Source_Id>
C11584

> <Synonyms>
4-Methylumbelliferone glucuronide
 4-Methylumbelliferyl glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methylumbelliferone glucuronide

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)ccc12

> <MMDid>
8494

> <Molecular_Formula>
C16H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.079435

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   14.9917  -13.3676    0.0000 O   0  0
   17.1331  -13.7710    0.0000 C   0  0
   17.1331  -14.6089    0.0000 C   0  0
   17.8469  -13.3572    0.0000 O   0  0
   16.4124  -13.3676    0.0000 C   0  0
   17.8572  -15.0227    0.0000 C   0  0
   16.4124  -15.0262    0.0000 C   0  0
   18.5745  -13.7676    0.0000 C   0  0
   15.7020  -13.7710    0.0000 C   0  0
   18.5883  -14.6124    0.0000 C   0  0
   17.8572  -15.8469    0.0000 C   0  0
   15.7020  -14.6089    0.0000 C   0  0
   19.2814  -13.3607    0.0000 O   0  0
   14.1667  -13.3625    0.0000 S   0  0
   13.3417  -13.3583    0.0000 O   0  0
   14.1625  -12.5375    0.0000 O   0  0
   14.1625  -14.1875    0.0000 O   0  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
  9  1  1  0
  8 10  1  0
  9 12  1  0
  1 14  1  0
  2  3  2  0
 14 15  2  0
  2  4  1  0
 14 16  1  0
  2  5  1  0
 14 17  2  0
M  END
> <Source_Id>
C11585

> <Synonyms>
4-Methylumbelliferone sulfate
 4-Methylumbelliferyl sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methylumbelliferone sulfate

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(OS(=O)(=O)O)ccc12

> <MMDid>
8495

> <Molecular_Formula>
C10H8O6S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.004161

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   17.0401  -13.7129    0.0000 O   0  0
   16.2919  -14.0728    0.0000 C   0  0  2  0  0  0
   15.5877  -13.6651    0.0000 O   0  0
   16.2919  -14.8949    0.0000 C   0  0  1  0  0  0
   14.8725  -14.0728    0.0000 C   0  0  1  0  0  0
   15.5877  -15.3060    0.0000 C   0  0  2  0  0  0
   17.0037  -15.3060    0.0000 O   0  0
   14.8725  -14.8949    0.0000 C   0  0  2  0  0  0
   14.1608  -13.6651    0.0000 C   0  0
   15.5912  -16.1281    0.0000 O   0  0
   14.1608  -15.3094    0.0000 O   0  0
   14.1642  -12.8430    0.0000 O   0  0
   13.4489  -14.0728    0.0000 O   0  0
   18.4801  -12.8831    0.0000 C   0  0
   17.7579  -12.4651    0.0000 C   0  0
   19.1980  -12.4685    0.0000 C   0  0
   17.7613  -11.6292    0.0000 C   0  0
   17.0392  -12.8796    0.0000 C   0  0
   19.2014  -11.6361    0.0000 C   0  0
   18.4870  -11.2181    0.0000 C   0  0
   17.0392  -11.2147    0.0000 C   0  0
   16.3171  -12.4651    0.0000 C   0  0
   16.3171  -11.6292    0.0000 C   0  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  9 13  2  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 21 23  2  0
 19 20  2  0
 22 23  1  0
 18  1  1  0
M  END
> <Source_Id>
C11586

> <Synonyms>
alpha-Naphthyl-beta-D-glucuronide
 1-Naphthyl glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Naphthyl-beta-D-glucuronide

> <Canonical_Smiles>
O[C@H]1[C@H](Oc2cccc3ccccc23)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O

> <MMDid>
8496

> <Molecular_Formula>
C16H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.089605

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
   11.1240   -9.0580    0.0000 C   0  0
   10.4364   -9.5168    0.0000 C   0  0
   10.6566  -10.3106    0.0000 N   0  0
   11.4823  -10.3464    0.0000 C   0  0
   11.7703   -9.5714    0.0000 C   0  0
   12.5824   -9.4337    0.0000 C   0  0
   13.1087  -10.0674    0.0000 C   0  0
   12.8206  -10.8425    0.0000 C   0  0
   12.0086  -10.9802    0.0000 C   0  0
   10.4091   -7.8207    0.0000 C   0  0  2  0  0  0
    8.9821   -7.8133    0.0000 N   0  0
    8.2662   -8.2241    0.0000 C   0  0  2  0  0  0
    8.2636   -9.0491    0.0000 C   0  0
    7.5571   -7.8058    0.0000 C   0  0
    7.5544   -7.1224    0.0000 O   0  0
    9.6955   -8.2276    0.0000 C   0  0
    9.6933   -9.0526    0.0000 O   0  0
    7.5471   -9.4581    0.0000 C   0  0
   10.4042   -6.9917    0.0000 N   0  0
   11.1162   -6.5749    0.0000 C   0  0
   11.8331   -6.9831    0.0000 O   0  0
   11.1029   -5.7499    0.0000 C   0  0  1  0  0  0
   11.1237   -8.2330    0.0000 C   0  0
    7.5333   -5.3458    0.0000 N   0  0
    8.2458   -4.9291    0.0000 C   0  0  1  0  0  0
    8.9583   -5.3416    0.0000 C   0  0
    8.9375   -6.1666    0.0000 O   0  0
    9.6708   -4.9249    0.0000 N   0  0
    8.2440   -4.1041    0.0000 C   0  0
    8.9576   -3.6901    0.0000 C   0  0
    6.7041   -5.3623    0.0000 C   0  0
    6.2869   -4.6540    0.0000 O   0  0
    7.5286   -3.6932    0.0000 C   0  0
   11.8138   -5.3313    0.0000 C   0  0
   12.5318   -5.7377    0.0000 C   0  0
   13.2427   -5.3192    0.0000 C   0  0
   12.5388   -6.5627    0.0000 C   0  0
    6.8347   -9.0420    0.0000 O   0  0
    7.5430  -10.2830    0.0000 O   0  0
    6.6974   -7.8211    0.0000 N   0  0
    6.2403   -7.1065    0.0000 C   0  0  1  0  0  0
    5.4193   -7.3204    0.0000 C   0  0
    5.3692   -8.1672    0.0000 C   0  0
    6.1590   -8.4767    0.0000 C   0  0
  2  3  1  0
 20 22  1  0
  5  1  1  0
 10 23  1  6
  4  3  1  0
  4  5  2  0
 11 12  1  0
 12 13  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 25  1  0
 12 14  1  0
 25 29  1  6
 14 15  2  0
 29 30  1  0
 14 40  1  0
 24 31  1  0
  5  6  1  0
 31 32  2  0
 28 22  1  0
 41 31  1  0
 11 16  1  0
 29 33  1  0
  6  7  2  0
 22 34  1  1
 16 17  2  0
 34 35  1  0
 16 10  1  0
 35 36  1  0
  7  8  1  0
 35 37  1  0
 13 18  1  0
 18 38  1  0
  8  9  2  0
 18 39  2  0
 10 19  1  0
  9  4  1  0
 19 20  1  0
  1  2  2  0
 20 21  2  0
 40 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  1  0
 44 40  1  0
 23  1  1  0
M  END
> <Source_Id>
C11587

> <Synonyms>
BQ 123
 Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BQ 123

> <Canonical_Smiles>
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC1=O)C(C)C

> <MMDid>
8497

> <Molecular_Formula>
C31H42N6O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.311499

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   15.2333  -15.3750    0.0000 C   0  0
   15.2333  -16.2042    0.0000 C   0  0
   15.9537  -16.6167    0.0000 C   0  0
   16.6699  -16.2042    0.0000 C   0  0  1  0  0  0
   16.6699  -15.3750    0.0000 C   0  0  1  0  0  0
   15.9537  -14.9583    0.0000 C   0  0
   17.3846  -14.9589    0.0000 O   0  0
   17.3846  -16.6161    0.0000 O   0  0
   15.9547  -14.1292    0.0000 C   0  0
   16.6739  -13.7176    0.0000 C   0  0
   16.6749  -12.8884    0.0000 C   0  0
   17.3899  -12.4726    0.0000 O   0  0
   15.9568  -12.4708    0.0000 O   0  0
  5  7  1  1
  1  2  1  0
  4  8  1  1
  2  3  2  0
  6  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 11 13  2  0
M  END
> <Source_Id>
C11588

> <Synonyms>
cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol
 cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol

> <Canonical_Smiles>
O[C@H]1C=CC=C(CCC(=O)O)[C@H]1O

> <MMDid>
8498

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910582D

 46 50  0  0  1  0            999 V2000
   18.0656  -17.3830    0.0000 C   0  0
   17.4073  -17.8209    0.0000 C   0  0
   17.6191  -18.5856    0.0000 N   0  0
   18.4114  -18.6214    0.0000 C   0  0
   18.6870  -17.8756    0.0000 C   0  0
   19.4699  -17.7420    0.0000 C   0  0
   19.9753  -18.3508    0.0000 C   0  0
   19.6998  -19.0966    0.0000 C   0  0
   18.9169  -19.2302    0.0000 C   0  0
   17.3800  -16.1915    0.0000 C   0  0  2  0  0  0
   16.0071  -16.1841    0.0000 N   0  0
   15.3203  -16.5783    0.0000 C   0  0  2  0  0  0
   15.3178  -17.3741    0.0000 C   0  0
   14.6404  -16.1766    0.0000 C   0  0
   14.6377  -15.5224    0.0000 O   0  0
   16.6955  -16.5818    0.0000 C   0  0
   16.6933  -17.3776    0.0000 O   0  0
   14.6304  -17.7664    0.0000 C   0  0
   17.3750  -15.3958    0.0000 N   0  0
   18.0620  -14.9957    0.0000 C   0  0
   18.7497  -15.3873    0.0000 O   0  0
   18.0487  -14.1999    0.0000 C   0  0  1  0  0  0
   18.0654  -16.5871    0.0000 C   0  0
   14.6167  -13.8125    0.0000 N   0  0
   15.3000  -13.4125    0.0000 C   0  0  1  0  0  0
   15.9875  -13.8083    0.0000 C   0  0
   15.9666  -14.6041    0.0000 O   0  0
   16.6708  -13.4083    0.0000 N   0  0
   15.2982  -12.6208    0.0000 C   0  0
   13.8207  -13.8290    0.0000 C   0  0
   13.4203  -13.1499    0.0000 O   0  0
   18.7305  -13.7980    0.0000 C   0  0
   19.4193  -14.1877    0.0000 C   0  0
   20.1052  -13.7858    0.0000 C   0  0
   19.4263  -14.9835    0.0000 C   0  0
   13.9430  -17.3670    0.0000 O   0  0
   14.6263  -18.5580    0.0000 O   0  0
   13.8141  -16.1920    0.0000 N   0  0
   13.3736  -15.5065    0.0000 C   0  0  1  0  0  0
   12.5860  -15.7121    0.0000 C   0  0
   12.5359  -16.5256    0.0000 C   0  0
   13.2965  -16.8226    0.0000 C   0  0
   15.9401  -12.1459    0.0000 S   0  0
   15.6918  -11.3951    0.0000 C   0  0
   14.9001  -11.3970    0.0000 C   0  0
   14.6594  -12.1488    0.0000 C   0  0
  5  1  1  0
 10 23  1  6
  4  3  1  0
  4  5  2  0
 11 12  1  0
 12 13  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 25  1  0
 12 14  1  0
 25 29  1  6
 14 15  2  0
 24 30  1  0
 14 38  1  0
 30 31  2  0
 28 22  1  0
 39 30  1  0
  5  6  1  0
 22 32  1  1
 11 16  1  0
 32 33  1  0
  6  7  2  0
 33 34  1  0
 16 17  2  0
 33 35  1  0
 16 10  1  0
 18 36  1  0
  7  8  1  0
 18 37  2  0
 13 18  1  0
  8  9  2  0
 10 19  1  0
  9  4  1  0
 19 20  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 42 38  1  0
 23  1  1  0
  1  2  2  0
 20 21  2  0
  2  3  1  0
 20 22  1  0
 29 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 29  2  0
M  END
> <Source_Id>
C11589

> <Synonyms>
BQ 518

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BQ 518

> <Canonical_Smiles>
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC1=O)c5cccs5

> <MMDid>
8499

> <Molecular_Formula>
C32H38N6O7S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.25227

$$$$

  SciTegic01210910582D

 57 60  0  0  0  0            999 V2000
    6.9465   -6.7204    0.0000 C   0  0
    6.9465   -7.5364    0.0000 C   0  0
    6.1712   -7.8357    0.0000 O   0  0
    6.2394   -8.6475    0.0000 C   0  0
    5.5015   -9.0228    0.0000 C   0  0
    4.8438   -8.5020    0.0000 N   0  0
    4.1763   -8.9928    0.0000 C   0  0
    3.4460   -8.6029    0.0000 C   0  0
    3.5201   -7.7861    0.0000 O   0  0
    2.7484   -7.4835    0.0000 C   0  0
    2.7476   -6.6630    0.0000 C   0  0
    3.5192   -6.3700    0.0000 N   0  0
    3.4505   -5.5584    0.0000 C   0  0
    4.1813   -5.1855    0.0000 C   0  0
    4.8346   -5.7029    0.0000 O   0  0
    5.5086   -5.1991    0.0000 C   0  0
    6.2430   -5.5974    0.0000 C   0  0
    6.1689   -6.4099    0.0000 N   0  0
    4.1750   -4.3542    0.0000 O   0  0
    5.4486   -4.3721    0.0000 C   0  0
    6.1353   -3.9045    0.0000 C   0  0
    4.7018   -4.0085    0.0000 C   0  0
    6.9751   -5.2091    0.0000 O   0  0
    5.4619   -6.8461    0.0000 C   0  0
    7.6289   -6.2525    0.0000 C   0  0
    8.3758   -6.6116    0.0000 C   0  0
    8.4350   -7.4350    0.0000 C   0  0
    9.1820   -7.7983    0.0000 C   0  0
    9.8685   -7.3304    0.0000 C   0  0
    9.8081   -6.5035    0.0000 C   0  0
    9.0612   -6.1444    0.0000 C   0  0
    7.6262   -8.0082    0.0000 O   0  0
    6.9649   -9.0480    0.0000 C   0  0
    6.9786   -9.8771    0.0000 C   0  0
    7.6765   -8.6237    0.0000 C   0  0
    5.4190   -9.8479    0.0000 O   0  0
    4.8587   -7.6730    0.0000 C   0  0
    4.2357   -9.8198    0.0000 C   0  0
    3.5529  -10.2869    0.0000 C   0  0
    2.8112   -9.9216    0.0000 C   0  0
    2.1242  -10.3887    0.0000 C   0  0
    2.1836  -11.2157    0.0000 C   0  0
    2.9301  -11.5757    0.0000 C   0  0
    3.6172  -11.1128    0.0000 C   0  0
    2.7194   -8.9937    0.0000 O   0  0
    2.0640   -7.9545    0.0000 C   0  0
    1.3155   -7.5988    0.0000 C   0  0
    2.1281   -8.7812    0.0000 C   0  0
    2.0642   -6.1949    0.0000 O   0  0
    4.2217   -6.8134    0.0000 C   0  0
    2.7288   -5.1586    0.0000 C   0  0
    2.7142   -4.3295    0.0000 C   0  0
    3.4220   -3.9021    0.0000 C   0  0
    3.4074   -3.0731    0.0000 C   0  0
    2.6816   -2.6733    0.0000 C   0  0
    1.9745   -3.0983    0.0000 C   0  0
    1.9891   -3.9274    0.0000 C   0  0
 13 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
  2 32  2  0
 11 12  1  0
  4 33  1  0
 16 17  1  0
 33 34  1  0
 17 18  1  0
 33 35  1  0
 15 16  1  0
  5 36  2  0
  1 18  1  0
  6 37  1  0
  7 38  1  0
 14 19  2  0
 38 39  1  0
  1  2  1  0
 16 20  1  0
  2  3  1  0
 20 21  1  0
  4  5  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 20 22  1  0
  8 45  2  0
  5  6  1  0
 10 46  1  0
 17 23  2  0
 46 47  1  0
  6  7  1  0
 46 48  1  0
 18 24  1  0
 11 49  2  0
  3  4  1  0
 12 50  1  0
  1 25  1  0
 13 51  1  0
  8  9  1  0
 51 52  1  0
 25 26  1  0
  9 10  1  0
 10 11  1  0
  7  8  1  0
 12 13  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
M  END
> <Source_Id>
C11590

> <Synonyms>
Beauvericin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Beauvericin

> <Canonical_Smiles>
CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc3ccccc3)N(C)C(=O)C(OC(=O)C(Cc4ccccc4)N(C)C1=O)C(C)C)C(C)C

> <MMDid>
8500

> <Molecular_Formula>
C45H57N3O9

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.409482

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   14.5442  -14.7382    0.0000 C   0  0
   13.8444  -14.3336    0.0000 C   0  0
   15.2443  -14.3222    0.0000 C   0  0
   14.5473  -15.5451    0.0000 S   0  0
   13.8378  -13.5267    0.0000 C   0  0
   15.2378  -13.5154    0.0000 C   0  0
   14.5242  -16.5315    0.0000 O   0  0
   13.6991  -15.5589    0.0000 O   0  0
   15.3231  -15.5491    0.0000 O   0  0
   14.5311  -13.1211    0.0000 C   0  0
   13.1207  -13.1187    0.0000 N   0  0
   12.4089  -13.5357    0.0000 C   0  0
   11.6918  -13.1277    0.0000 S   0  0
   15.9630  -14.7274    0.0000 C   0  0
   16.6732  -14.3075    0.0000 C   0  0
   18.0954  -14.3139    0.0000 C   0  0
   18.7919  -14.7242    0.0000 C   0  0
   17.3919  -14.7242    0.0000 C   0  0
   18.0988  -13.5070    0.0000 S   0  0
   18.7919  -15.5311    0.0000 C   0  0
   17.3919  -15.5311    0.0000 C   0  0
   18.1299  -12.5208    0.0000 O   0  0
   18.9471  -13.5001    0.0000 O   0  0
   17.3230  -13.4967    0.0000 O   0  0
   18.0954  -15.9311    0.0000 C   0  0
   19.5057  -15.9449    0.0000 N   0  0
   20.2209  -15.5337    0.0000 C   0  0
   20.9347  -15.9475    0.0000 S   0  0
  3 14  1  0
  1  4  1  0
 14 15  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 10  1  0
 11 12  2  0
  1  2  2  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
 19 24  2  0
 20 25  2  0
 20 26  1  0
 21 25  1  0
 12 13  2  0
 26 27  2  0
  1  3  1  0
 27 28  2  0
 18 15  1  0
M  END
> <Source_Id>
C11591

> <Synonyms>
DIDS
 4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DIDS

> <Canonical_Smiles>
OS(=O)(=O)c1cc(ccc1\C=C\c2ccc(cc2S(=O)(=O)O)N=C=S)N=C=S

> <MMDid>
8501

> <Molecular_Formula>
C16H10N2O6S4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.942172

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   15.5951  -15.4625    0.0000 C   0  0
   14.8801  -15.8801    0.0000 O   0  0
   16.3142  -15.8801    0.0000 O   0  0
   15.5951  -14.6316    0.0000 O   0  0
   17.0333  -15.4625    0.0000 C   0  0
   17.7483  -15.8801    0.0000 O   0  0
   17.0333  -14.6316    0.0000 O   0  0
   18.4688  -15.4649    0.0000 C   0  0
   19.1838  -15.8825    0.0000 C   0  0
   14.1596  -15.4649    0.0000 C   0  0
   13.4446  -15.8825    0.0000 C   0  0
  5  3  1  0
  5  6  1  0
  5  7  2  0
  1  4  2  0
  6  8  1  0
  8  9  1  0
  1  2  1  0
  2 10  1  0
  1  3  1  0
 10 11  1  0
M  END
> <Source_Id>
C11592
DIETHYLPYROCARBONATE

> <Synonyms>
Diethyl pyrocarbonate
diethylpyrocarbonate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Diethyl pyrocarbonate

> <Canonical_Smiles>
CCOC(=O)OC(=O)OCC

> <MMDid>
8502

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   14.7125  -13.2624    0.0000 C   0  0
   14.7125  -12.4374    0.0000 C   0  0
   15.4287  -12.0249    0.0000 C   0  0
   15.4287  -13.6749    0.0000 C   0  0
   16.1407  -13.2624    0.0000 C   0  0
   16.1373  -12.4354    0.0000 C   0  0
   16.9228  -12.1765    0.0000 S   0  0
   17.4115  -12.8436    0.0000 C   0  0
   16.9283  -13.5147    0.0000 N   0  0
   18.2365  -12.8402    0.0000 N   0  0
   18.6461  -12.1240    0.0000 C   0  0
   15.4297  -11.1999    0.0000 C   0  0
   13.9982  -12.0246    0.0000 O   0  0
   13.9982  -13.6753    0.0000 C   0  0
   15.4297  -14.4999    0.0000 C   0  0
   16.1447  -14.9115    0.0000 C   0  0
   16.1424  -15.7330    0.0000 C   0  0
   16.8574  -16.1446    0.0000 N   0  0
   17.5713  -15.7312    0.0000 C   0  0
   17.5703  -14.9062    0.0000 C   0  0
   16.8553  -14.4946    0.0000 C   0  0
  4  1  2  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
  1  2  1  0
  2 13  1  0
  2  3  2  0
  1 14  1  0
  3  6  1  0
  4 15  1  0
  5  4  1  0
 15 16  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <Source_Id>
C11593

> <Synonyms>
E3040

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E3040

> <Canonical_Smiles>
CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1

> <MMDid>
8503

> <Molecular_Formula>
C16H17N3OS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.109233

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   15.5375  -14.5374    0.0000 C   0  0
   15.5375  -13.7124    0.0000 C   0  0
   16.2537  -13.2999    0.0000 C   0  0
   16.2537  -14.9499    0.0000 C   0  0
   16.9657  -14.5374    0.0000 C   0  0
   16.9623  -13.7104    0.0000 C   0  0
   17.7478  -13.4515    0.0000 S   0  0
   18.2365  -14.1186    0.0000 C   0  0
   17.7533  -14.7897    0.0000 N   0  0
   19.0615  -14.1152    0.0000 N   0  0
   19.4711  -13.3990    0.0000 C   0  0
   16.2547  -12.4749    0.0000 C   0  0
   14.8232  -13.2996    0.0000 O   0  0
   14.8232  -14.9503    0.0000 C   0  0
   16.2547  -15.7749    0.0000 C   0  0
   16.9697  -16.1865    0.0000 C   0  0
   16.9674  -17.0080    0.0000 C   0  0
   17.6824  -17.4196    0.0000 N   0  0
   18.3963  -17.0062    0.0000 C   0  0
   18.3953  -16.1812    0.0000 C   0  0
   17.6803  -15.7696    0.0000 C   0  0
   13.9958  -13.2917    0.0000 S   0  0
   13.9917  -12.4667    0.0000 O   0  0
   13.1708  -13.2917    0.0000 O   0  0
   13.9917  -14.1167    0.0000 O   0  0
  3 12  1  0
  1  2  1  0
  2 13  1  0
  2  3  2  0
  1 14  1  0
  3  6  1  0
  4 15  1  0
  5  4  1  0
 15 16  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4  1  2  0
 13 22  1  0
  8 10  1  0
 22 23  1  0
 10 11  1  0
 22 24  2  0
 22 25  2  0
M  END
> <Source_Id>
C11594

> <Synonyms>
E3040 sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E3040 sulfate

> <Canonical_Smiles>
CNc1nc2c(Cc3cccnc3)c(C)c(OS(=O)(=O)O)c(C)c2s1

> <MMDid>
8504

> <Molecular_Formula>
C16H17N3O4S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.066049

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   14.7963  -13.3005    0.0000 C   0  0  2  0  0  0
   14.0957  -12.8961    0.0000 O   0  0
   14.7968  -14.1095    0.0000 C   0  0  1  0  0  0
   13.3967  -13.3031    0.0000 C   0  0  1  0  0  0
   14.0966  -14.5140    0.0000 C   0  0  2  0  0  0
   15.4992  -14.5067    0.0000 O   0  0
   13.4002  -14.1138    0.0000 C   0  0  2  0  0  0
   12.6960  -12.8987    0.0000 C   0  0
   14.0989  -15.3241    0.0000 O   0  0
   12.6970  -14.5166    0.0000 O   0  0
   12.6955  -12.0898    0.0000 O   0  0
   11.9958  -13.3074    0.0000 O   0  0
   15.8149  -12.7662    0.0000 O   0  0
   16.8125  -14.1499    0.0000 C   0  0
   16.8125  -13.3458    0.0000 C   0  0
   17.5120  -12.9416    0.0000 C   0  0
   17.5120  -14.5499    0.0000 C   0  0
   18.2073  -14.1499    0.0000 C   0  0
   18.2039  -13.3438    0.0000 C   0  0
   18.9686  -13.0890    0.0000 S   0  0
   19.4448  -13.7395    0.0000 C   0  0
   18.9741  -14.3939    0.0000 N   0  0
   20.2490  -13.7361    0.0000 N   0  0
   20.6502  -13.0365    0.0000 C   0  0
   17.5130  -12.1374    0.0000 C   0  0
   16.1149  -14.5503    0.0000 C   0  0
   17.5131  -15.3541    0.0000 C   0  0
   18.2114  -15.7574    0.0000 C   0  0
   18.2091  -16.5580    0.0000 C   0  0
   18.9032  -16.9613    0.0000 N   0  0
   19.6005  -16.5562    0.0000 C   0  0
   19.5995  -15.7520    0.0000 C   0  0
   18.9011  -15.3488    0.0000 C   0  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 14 15  1  0
 15 16  2  0
 16 19  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 17 14  2  0
 21 23  1  0
 23 24  1  0
  5  9  1  1
 16 25  1  0
 15 13  1  0
  7 10  1  6
 14 26  1  0
  1 13  1  1
 17 27  1  0
 27 28  1  0
  8 11  1  0
  8 12  2  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <Source_Id>
C11595

> <Synonyms>
E3040 glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E3040 glucuronide

> <Canonical_Smiles>
CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)c(C)c2s1

> <MMDid>
8505

> <Molecular_Formula>
C22H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.141323

$$$$

  SciTegic01210910582D

 30 30  0  0  1  0            999 V2000
   18.4750  -15.3208    0.0000 C   0  0  1  0  0  0
   19.1917  -14.9042    0.0000 C   0  0
   19.1875  -14.0750    0.0000 O   0  0
   19.9083  -15.3167    0.0000 O   0  0
   17.7541  -14.9083    0.0000 N   0  0
   17.0333  -15.3167    0.0000 C   0  0
   17.0292  -16.1458    0.0000 O   0  0
   16.3125  -14.9042    0.0000 C   0  0  1  0  0  0
   19.2000  -16.5666    0.0000 C   0  0
   19.2000  -17.3958    0.0000 C   0  0
   19.9203  -17.8083    0.0000 C   0  0
   20.6323  -17.3958    0.0000 C   0  0
   20.6323  -16.5666    0.0000 C   0  0
   19.9203  -16.1499    0.0000 C   0  0
   18.4791  -16.1499    0.0000 C   0  0
   15.5944  -15.3176    0.0000 N   0  0
   14.8750  -14.9041    0.0000 C   0  0
   14.1625  -15.3166    0.0000 C   0  0  1  0  0  0
   13.4458  -14.9041    0.0000 N   0  0
   12.7291  -15.3166    0.0000 C   0  0
   12.0125  -14.9041    0.0000 O   0  0
   16.3114  -14.0750    0.0000 C   0  0
   17.0295  -13.6574    0.0000 C   0  0
   17.0285  -12.8282    0.0000 C   0  0
   17.7487  -14.0732    0.0000 C   0  0
   14.8747  -14.0750    0.0000 O   0  0
   14.1625  -16.1458    0.0000 C   0  0
   14.8769  -16.5625    0.0000 C   0  0
   14.8769  -17.3916    0.0000 S   0  0
   15.5956  -17.8041    0.0000 C   0  0
  9 15  1  0
  1 15  1  6
  8 16  1  0
  6  8  1  0
 16 17  1  0
 17 18  1  0
  2  3  2  0
 18 19  1  0
  1  5  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
  5  6  1  0
  8 22  1  1
  2  4  1  0
 22 23  1  0
  9 10  2  0
 23 24  1  0
 10 11  1  0
 23 25  1  0
 11 12  2  0
 17 26  2  0
 12 13  1  0
 18 27  1  6
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  1  0
  6  7  2  0
 29 30  1  0
M  END
> <Source_Id>
C11596

> <Synonyms>
FMLP
 N-Formyl-L-methionyl-L-leucyl-L-phenylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FMLP

> <Canonical_Smiles>
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

> <MMDid>
8506

> <Molecular_Formula>
C21H31N3O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.198443

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
   18.4646  -13.8042    0.0000 C   0  0  2  0  0  0
   19.1805  -14.2194    0.0000 O   0  0
   18.4669  -12.9744    0.0000 C   0  0  1  0  0  0
   19.9017  -13.8064    0.0000 C   0  0  1  0  0  0
   19.1851  -12.5598    0.0000 C   0  0  2  0  0  0
   17.7492  -12.5623    0.0000 O   0  0
   19.9010  -12.9749    0.0000 C   0  0  2  0  0  0
   20.6177  -14.2215    0.0000 C   0  0
   19.1856  -11.7330    0.0000 O   0  0
   20.6222  -12.5620    0.0000 O   0  0
   20.6155  -15.0513    0.0000 O   0  0
   21.3359  -13.8069    0.0000 O   0  0
   17.7323  -14.1819    0.0000 O   0  0
   13.4292  -14.1833    0.0000 C   0  0
   13.4292  -15.0125    0.0000 C   0  0
   14.1495  -15.4250    0.0000 C   0  0
   14.1495  -13.7667    0.0000 C   0  0
   14.8615  -14.1833    0.0000 C   0  0
   14.8579  -15.0125    0.0000 C   0  0
   15.5748  -15.4280    0.0000 N   0  0
   16.2953  -15.0186    0.0000 C   0  0
   16.2988  -14.1894    0.0000 C   0  0
   15.5819  -13.7698    0.0000 C   0  0
   15.5666  -16.2542    0.0000 C   0  0
   17.0124  -13.7667    0.0000 C   0  0
   17.0083  -12.9375    0.0000 O   0  0
   14.1416  -12.9375    0.0000 C   0  0
   12.7083  -13.7667    0.0000 F   0  0
   12.7083  -15.4208    0.0000 N   0  0
   11.9921  -15.0043    0.0000 C   0  0
   11.2714  -15.4127    0.0000 C   0  0
   11.2667  -16.2417    0.0000 N   0  0
   11.9827  -16.6623    0.0000 C   0  0
   12.7036  -16.2499    0.0000 C   0  0
   11.9749  -17.4875    0.0000 C   0  0
   15.1469  -16.9647    0.0000 C   0  0
   15.9755  -16.9714    0.0000 C   0  0
   15.5750  -12.9375    0.0000 O   0  0
  5  9  1  1
  7 10  1  6
  1 13  1  1
  8 11  1  0
  8 12  2  0
  5  7  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 15 16  1  0
 25 26  2  0
 16 19  2  0
 25 13  1  0
 18 17  2  0
 17 27  1  0
 17 14  1  0
 14 28  1  0
 18 19  1  0
 15 29  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  0
 20 24  1  0
 14 15  2  0
 24 36  1  0
 24 37  1  0
 37 36  1  0
 22 25  1  0
 23 38  2  0
M  END
> <Source_Id>
C11597

> <Synonyms>
Grepafloxacin glucuronide
 Grepafloxacin 3-glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Grepafloxacin glucuronide

> <Canonical_Smiles>
CC1CN(CCN1)c2cc3N(C=C(C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)C(=O)c3c(C)c2F)C5CC5

> <MMDid>
8507

> <Molecular_Formula>
C25H30FN3O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.1966102

$$$$

  SciTegic01210910582D

  3  1  0  0  0  0            999 V2000
   15.2801  -14.8445    0.0000 N   0  0
   15.9991  -14.4305    0.0000 O   0  0
   17.2208  -15.4500    0.0000 Cl  0  0
  1  2  1  0
M  END
> <Source_Id>
C11598

> <Synonyms>
Hydroxylamine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxylamine hydrochloride

> <Canonical_Smiles>
Cl.NO

> <MMDid>
8508

> <Molecular_Formula>
ClH4NO

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.99814171

$$$$

  SciTegic01210910582D

 39 43  0  0  0  0            999 V2000
   18.1380  -16.7708    0.0000 C   0  0
   18.1380  -15.9625    0.0000 C   0  0
   18.8375  -15.5541    0.0000 C   0  0
   19.5329  -15.9625    0.0000 C   0  0
   19.5329  -16.7708    0.0000 C   0  0
   18.8375  -17.1707    0.0000 C   0  0
   16.7541  -13.7625    0.0000 C   0  0
   16.7541  -12.9542    0.0000 C   0  0
   17.4537  -12.5499    0.0000 C   0  0
   17.4537  -14.1666    0.0000 C   0  0
   18.1532  -13.7625    0.0000 C   0  0
   18.1497  -12.9542    0.0000 C   0  0
   18.8457  -12.5468    0.0000 O   0  0
   18.8528  -14.1635    0.0000 C   0  0
   19.5489  -13.7564    0.0000 C   0  0
   19.5414  -12.9502    0.0000 C   0  0
   20.2378  -12.5406    0.0000 C   0  0
   20.9416  -12.9373    0.0000 C   0  0
   20.9491  -13.7435    0.0000 C   0  0
   20.2527  -14.1529    0.0000 C   0  0
   20.2292  -15.5541    0.0000 C   0  0
   20.9292  -15.9667    0.0000 O   0  0
   21.6291  -15.5583    0.0000 C   0  0
   21.6375  -12.5332    0.0000 N   0  3
   16.0459  -12.5540    0.0000 N   0  0
   20.2251  -14.7457    0.0000 O   0  0
   15.3352  -12.9731    0.0000 C   0  0
   14.6170  -12.5672    0.0000 C   0  0
   15.3429  -13.7981    0.0000 O   0  0
   14.6097  -11.7429    0.0000 C   0  0
   13.8914  -11.3370    0.0000 C   0  0
   13.1808  -11.7561    0.0000 C   0  0
   13.1884  -12.5810    0.0000 C   0  0
   13.9067  -12.9869    0.0000 C   0  0
   15.3204  -11.3239    0.0000 O   0  0
   13.8838  -10.5120    0.0000 I   0  0
   12.4627  -11.3501    0.0000 N   0  0
   11.7435  -11.7635    0.0000 N   0  3
   11.0305  -12.1784    0.0000 N   0  5
  4 21  1  0
 11 10  1  0
 21 22  1  0
 10  7  2  0
 22 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 24  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 25  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 21 26  2  0
 25 27  1  0
  1  2  1  0
 27 28  1  0
  2  3  2  0
 27 29  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 18 19  1  0
 30 35  1  0
 19 20  2  0
 31 36  1  0
 20 15  1  0
 32 37  1  0
 14  3  1  0
  9 12  1  0
 37 38  2  0
 38 39  2  0
M  CHG  3  24   1  38   1  39  -1
M  ISO  1  36 125
M  END
> <Source_Id>
C11599

> <Synonyms>
IAARh123
 [125I]Iodoaryl azido-rhodamine 123

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
IAARh123

> <Canonical_Smiles>
COC(=O)c1ccccc1C2=C3C=CC(=[NH2+])C=C3Oc4cc(NC(=O)c5ccc(N=[N+]=[N-])c([125I])c5O)ccc24

> <MMDid>
8509

> <Molecular_Formula>
C28H19IN5O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
632.043637

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   14.9431  -15.6292    0.0000 N   0  0
   15.6548  -16.0464    0.0000 C   0  0
   15.6493  -16.8714    0.0000 C   0  0
   16.3720  -15.6387    0.0000 O   0  0
   14.9325  -17.2785    0.0000 C   0  0
   14.9269  -18.1035    0.0000 C   0  0
   15.6386  -18.5208    0.0000 C   0  0
   16.3558  -18.1131    0.0000 C   0  0
   16.3614  -17.2881    0.0000 C   0  0
   14.2097  -18.5112    0.0000 I   0  0
   15.6329  -19.3457    0.0000 N   0  0
   16.3438  -19.7732    0.0000 N   0  3
   17.0531  -20.1946    0.0000 N   0  5
   14.9412  -14.8042    0.0000 C   0  0
   14.2208  -13.5625    0.0000 C   0  0
   14.2208  -14.3917    0.0000 C   0  0
   14.9412  -13.1459    0.0000 C   0  0
   15.6574  -13.5625    0.0000 C   0  0
   15.6538  -14.3917    0.0000 C   0  0
   16.3707  -14.8072    0.0000 N   0  0
   17.0911  -14.3978    0.0000 C   0  0
   17.0946  -13.5686    0.0000 C   0  0
   16.3778  -13.1489    0.0000 C   0  0
   16.3750  -12.3209    0.0000 C   0  0  2  0  0  0
   17.0917  -11.9084    0.0000 C   0  0  1  0  0  0
   17.9607  -11.4161    0.0000 N   0  0
   17.9602  -10.6749    0.0000 C   0  0
   18.8505  -11.8866    0.0000 C   0  0
   17.5112  -10.8170    0.0000 C   0  0
   17.5147  -10.2335    0.0000 C   0  0  1  0  0  0
   18.4368  -11.2343    0.0000 C   0  0
   17.2043   -9.4672    0.0000 C   0  0
   16.6818  -11.3157    0.0000 C   0  0
   15.6601  -11.9091    0.0000 O   0  0
   17.7117   -8.8166    0.0000 C   0  0
   17.0784  -16.8801    0.0000 O   0  0
  2  4  2  0
 11 12  2  0
 12 13  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  2  3  1  0
  6 10  1  0
  1  2  1  0
 23 24  1  0
 15 16  1  0
 25 26  1  0
 24 25  1  0
 16 14  2  0
 14 19  1  0
 18 17  1  0
 17 15  2  0
 18 19  2  0
 19 20  1  0
 26 27  1  0
 26 28  1  0
 33 29  1  0
 27 30  1  0
 28 31  1  0
 30 32  1  1
 29 30  1  0
 29 31  1  0
 25 33  1  6
 20 21  2  0
 21 22  1  0
 24 34  1  1
 22 23  2  0
 23 18  1  0
 32 35  1  0
 14  1  1  0
  7 11  1  0
  9 36  1  0
M  CHG  2  12   1  13  -1
M  ISO  1  10 125
M  END
> <Source_Id>
C11600

> <Synonyms>
IACI
 N-(Hydrocinchonidin-8'-yl)-4-azido-2-hydroxybenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
IACI

> <Canonical_Smiles>
CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4c(NC(=O)c5cc([125I])c(cc5O)N=[N+]=[N-])cccc34

> <MMDid>
8510

> <Molecular_Formula>
C26H27IN6O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.118932

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   11.8699  -12.7875    0.0000 C   0  0
   12.5906  -12.3703    0.0000 C   0  0
   11.8699  -13.6151    0.0000 C   0  0
   13.3044  -12.7841    0.0000 C   0  0
   12.5906  -14.0289    0.0000 C   0  0
   13.3079  -13.6151    0.0000 C   0  0
   14.0941  -12.5220    0.0000 S   0  0
   14.1010  -13.8668    0.0000 N   0  3
   14.5854  -13.1902    0.0000 C   0  0
   14.3619  -14.6495    0.0000 C   0  0
   15.1701  -14.8150    0.0000 C   0  0
   15.4066  -13.1887    0.0000 C   0  0
   15.8176  -12.4753    0.0000 C   0  0
   16.6409  -12.4766    0.0000 C   0  0
   17.0519  -11.7632    0.0000 C   0  0
   17.8769  -11.7624    0.0000 C   0  0
   18.2859  -12.4747    0.0000 C   0  0
   19.1109  -12.4740    0.0000 C   0  0
   19.5227  -11.7591    0.0000 C   0  0
   19.1096  -11.0450    0.0000 C   0  0
   18.2846  -11.0458    0.0000 C   0  0
   20.3477  -11.7584    0.0000 N   0  0
   20.7609  -12.4725    0.0000 C   0  0
   20.7596  -11.0435    0.0000 C   0  0
   17.9792  -15.4708    0.0000 Cl  0  0
   17.9750  -14.6458    0.0000 O   0  0
   17.1542  -15.4708    0.0000 O   0  0
   17.9750  -16.2958    0.0000 O   0  0
   18.8042  -15.4708    0.0000 O   0  5
  2  4  1  0
 13 14  1  0
  3  5  2  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  5  6  1  0
  8  9  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 10  1  0
 22 23  1  0
 22 24  1  0
 10 11  1  0
  1  2  2  0
 25 26  2  0
  9 12  1  0
 25 27  2  0
  1  3  1  0
 25 28  2  0
 12 13  2  0
 25 29  1  0
M  CHG  2   8   1  29  -1
M  END
> <Source_Id>
C11601

> <Synonyms>
LDS-751

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
LDS-751

> <Canonical_Smiles>
CC[n+]1c(\C=C\C=C\c2ccc(cc2)N(C)C)sc3ccccc13.[O-]Cl(=O)(=O)=O

> <MMDid>
8511

> <Molecular_Formula>
C21H23ClN2O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.10670671

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   12.3750  -14.3000    0.0000 N   0  0
   13.0917  -13.8875    0.0000 C   0  0  2  0  0  0
   13.8083  -14.2958    0.0000 C   0  0
   14.5250  -13.8833    0.0000 N   0  0
   15.2417  -14.2917    0.0000 C   0  0  2  0  0  0
   15.9583  -13.8792    0.0000 C   0  0
   16.6750  -14.2875    0.0000 N   0  0
   17.3875  -13.8750    0.0000 C   0  0
   13.0899  -13.0583    0.0000 C   0  0
   13.8076  -12.6401    0.0000 C   0  0
   14.5228  -13.0570    0.0000 C   0  0
   15.2405  -12.6388    0.0000 C   0  0
   15.2387  -11.8096    0.0000 C   0  0
   14.5191  -11.3987    0.0000 C   0  0
   13.8014  -11.8128    0.0000 C   0  0
   13.8101  -15.1250    0.0000 O   0  0
   15.2435  -15.1208    0.0000 C   0  0
   15.9565  -13.0500    0.0000 O   0  0
   18.1052  -14.2858    0.0000 C   0  0
   18.1032  -12.6309    0.0000 C   0  0
   17.3865  -13.0475    0.0000 C   0  0
   18.8208  -13.0458    0.0000 C   0  0
   18.8207  -13.8706    0.0000 C   0  0
   19.5355  -14.2810    0.0000 C   0  0
   20.2504  -13.8708    0.0000 C   0  0
   20.2505  -13.0460    0.0000 C   0  0
   19.5357  -12.6314    0.0000 C   0  0
   15.9630  -15.5359    0.0000 C   0  0
   15.9648  -16.3651    0.0000 C   0  0
   16.6844  -16.7760    0.0000 N   0  0
   17.3979  -16.3620    0.0000 C   0  0
   18.1175  -16.7729    0.0000 N   0  0
   17.3961  -15.5328    0.0000 N   0  0
  5 17  1  6
  2  9  1  1
  6 18  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  8 19  2  0
 19 23  1  0
 22 20  1  0
 20 21  2  0
 21  8  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
 10 11  2  0
 11 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
 12 13  2  0
 17 28  1  0
 13 14  1  0
 28 29  1  0
 14 15  2  0
 29 30  1  0
 15 10  1  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
  3 16  2  0
 31 33  2  0
M  END
> <Source_Id>
C11602

> <Synonyms>
MC-207,110

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MC-207,110

> <Canonical_Smiles>
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc3ccccc3c2

> <MMDid>
8512

> <Molecular_Formula>
C25H30N6O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.243024

$$$$

  SciTegic01210910582D

 38 38  0  0  1  0            999 V2000
   17.0754  -17.6289    0.0000 C   0  0  1  0  0  0
   17.7855  -18.0382    0.0000 C   0  0
   16.3687  -18.0382    0.0000 N   0  0
   17.0892  -16.6677    0.0000 C   0  0
   17.7855  -18.8530    0.0000 O   0  0
   15.6629  -17.6289    0.0000 C   0  0
   16.3060  -16.2130    0.0000 S   0  0
   14.9562  -18.0382    0.0000 C   0  0
   15.6629  -16.8147    0.0000 O   0  0
   14.2497  -17.6289    0.0000 C   0  0
   13.5396  -18.0382    0.0000 C   0  0  1  0  0  0
   12.8372  -17.6289    0.0000 C   0  0
   13.5396  -18.8530    0.0000 N   0  0
   12.1306  -18.0382    0.0000 O   0  0
   12.8406  -16.8147    0.0000 O   0  0
   18.4954  -17.6285    0.0000 N   0  0
   19.2012  -18.0379    0.0000 C   0  0
   19.9111  -17.6282    0.0000 C   0  0
   20.6211  -18.0375    0.0000 O   0  0
   19.9109  -16.8132    0.0000 O   0  0
   16.3060  -13.7268    0.0000 C   0  0
   17.0233  -14.1372    0.0000 N   0  0
   15.5888  -14.1372    0.0000 C   0  0
   16.3060  -12.8958    0.0000 C   0  0
   17.0233  -14.9682    0.0000 C   0  0
   17.7440  -13.7268    0.0000 C   0  0
   14.8681  -13.7268    0.0000 C   0  0
   15.5888  -12.4786    0.0000 C   0  0
   16.3060  -15.3855    0.0000 C   0  0
   18.4578  -14.1372    0.0000 C   0  0
   14.8716  -12.9027    0.0000 C   0  0
   19.1750  -13.7268    0.0000 Cl  0  0
   14.1543  -12.4855    0.0000 C   0  0
   13.4371  -12.9027    0.0000 C   0  0
   12.7164  -12.4855    0.0000 C   0  0
   13.4371  -13.7303    0.0000 N   0  0
   12.0026  -12.9027    0.0000 O   0  0
   12.7164  -11.6544    0.0000 O   0  0
 18 19  2  0
 18 20  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 12 14  1  0
 12 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 27 31  2  0
 29  7  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  2  0
 28 31  1  0
M  END
> <Source_Id>
C11603

> <Synonyms>
Monochloro-monoglutathionyl melphalan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monochloro-monoglutathionyl melphalan

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(CC(N)C(=O)O)cc1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
8513

> <Molecular_Formula>
C23H34ClN5O8S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.18166371

$$$$

  SciTegic01210910582D

 34 33  0  0  1  0            999 V2000
   15.3027  -14.7939    0.0000 C   0  0
   14.5889  -14.3801    0.0000 N   0  0
   16.0199  -14.3801    0.0000 C   0  0
   15.3027  -15.6214    0.0000 C   0  0
   13.8717  -14.7939    0.0000 C   0  0
   16.7372  -14.7939    0.0000 N   0  0
   16.0199  -13.5525    0.0000 O   0  0
   16.0199  -16.0387    0.0000 C   0  0
   13.1544  -14.3801    0.0000 C   0  0  2  0  0  0
   13.8717  -15.6214    0.0000 O   0  0
   17.4510  -14.3801    0.0000 C   0  0
   16.7372  -15.6180    0.0000 C   0  0
   16.0234  -16.8697    0.0000 C   0  0
   13.1544  -13.5525    0.0000 C   0  0
   12.4372  -14.7939    0.0000 N   0  0
   18.1682  -14.7939    0.0000 C   0  0
   17.4510  -13.5525    0.0000 C   0  0
   13.8717  -13.1352    0.0000 C   0  0
   11.7199  -14.3801    0.0000 C   0  0
   18.8820  -14.3801    0.0000 C   0  0
   18.1682  -13.1352    0.0000 O   0  0
   13.8717  -12.3076    0.0000 C   0  0
   14.5889  -13.5490    0.0000 C   0  0
   11.0096  -14.7939    0.0000 O   0  0
   11.7199  -13.5525    0.0000 O   0  0
   19.5992  -14.7939    0.0000 C   0  0
   20.3165  -14.3801    0.0000 N   0  0
   21.0337  -14.7939    0.0000 C   0  0
   21.0337  -15.6214    0.0000 N   0  0
   21.7510  -14.3801    0.0000 N   0  0
   10.2936  -14.3842    0.0000 C   0  0
    9.5807  -14.7995    0.0000 C   0  0
   10.2903  -13.5592    0.0000 C   0  0
   10.2875  -15.2083    0.0000 C   0  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  1
 11 16  1  0
 11 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 24 31  1  0
  1  2  1  0
 31 32  1  0
  1  3  1  0
 31 33  1  0
  1  4  1  0
 31 34  1  0
M  END
> <Source_Id>
C11604

> <Synonyms>
N-tert-Butyloxycarbonyl-deacetyl-leupeptin
 N-t-Boc-deacetyl-leupeptin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-tert-Butyloxycarbonyl-deacetyl-leupeptin

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O

> <MMDid>
8514

> <Molecular_Formula>
C23H44N6O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.337319

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   15.2889  -15.9455    0.0000 C   0  0
   16.0120  -15.5224    0.0000 C   0  0
   16.0036  -14.6834    0.0000 C   0  0
   15.2742  -14.2712    0.0000 C   0  0
   14.5510  -14.6987    0.0000 C   0  0
   14.5573  -15.5340    0.0000 C   0  0
   15.2976  -16.7890    0.0000 N   0  3
   16.7265  -14.2627    0.0000 N   0  3
   14.5766  -17.2200    0.0000 O   0  5
   16.0258  -17.2073    0.0000 O   0  0
   17.4548  -14.6810    0.0000 O   0  5
   16.7199  -13.4311    0.0000 O   0  0
   15.2767  -13.4359    0.0000 S   0  0
   16.6738  -11.7957    0.0000 N   0  0
   17.3839  -12.1973    0.0000 C   0  0
   17.3839  -13.0115    0.0000 O   0  0
   18.0857  -11.7885    0.0000 C   0  0
   15.9776  -12.2110    0.0000 C   0  0  2  0  0  0
   15.2675  -11.8053    0.0000 C   0  0
   14.5671  -12.2206    0.0000 O   0  0
   15.2620  -10.9928    0.0000 O   0  0
   15.9831  -13.0235    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  7  9  1  0
  5  6  2  0
 13  4  1  0
  7 10  2  0
  6  1  1  0
  8 11  1  0
  1  7  1  0
  1  2  2  0
  8 12  2  0
  3  8  1  0
  2  3  1  0
 15 17  1  0
 19 21  2  0
 14 15  1  0
 18 22  1  1
 14 18  1  0
 22 13  1  0
 15 16  2  0
 18 19  1  0
 19 20  1  0
M  CHG  4   7   1   8   1   9  -1  11  -1
M  END
> <Source_Id>
C11605

> <Synonyms>
NAc-DNP-Cys
 N-Acetyl 2,4-dinitrophenyl cysteine
 N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NAc-DNP-Cys

> <Canonical_Smiles>
CC(=O)N[C@@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

> <MMDid>
8515

> <Molecular_Formula>
C11H11N3O7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.031773

$$$$

  SciTegic01210910582D

 45 46  0  0  0  0            999 V2000
   18.8391  -15.4421    0.0000 N   0  0
   19.5534  -15.8550    0.0000 C   0  0
   20.2681  -15.4430    0.0000 C   0  0
   20.9823  -15.8559    0.0000 N   0  0
   20.2685  -14.6180    0.0000 O   0  0
   19.5529  -16.6800    0.0000 C   0  0
   20.2671  -17.0930    0.0000 C   0  0
   20.9788  -16.6820    0.0000 C   0  0
   21.6930  -17.0949    0.0000 C   0  0
   21.6926  -17.9199    0.0000 C   0  0
   20.9779  -18.3320    0.0000 C   0  0
   20.2636  -17.9191    0.0000 C   0  0
   18.1147  -15.8492    0.0000 C   0  0
   18.1106  -16.6783    0.0000 O   0  0
   17.3939  -15.4367    0.0000 C   0  0
   17.3928  -14.6075    0.0000 C   0  0
   18.1109  -14.1899    0.0000 C   0  0
   18.1099  -13.3607    0.0000 C   0  0
   16.6805  -15.8510    0.0000 N   0  0
   15.9597  -15.4426    0.0000 C   0  0
   15.9556  -14.6135    0.0000 O   0  0
   15.2389  -15.8551    0.0000 C   0  0
   14.5208  -15.4417    0.0000 N   0  0
   15.2378  -16.6843    0.0000 C   0  0
   15.9559  -17.1019    0.0000 C   0  0
   15.9549  -17.9311    0.0000 C   0  0
   13.8000  -15.8501    0.0000 C   0  0
   13.7959  -16.6792    0.0000 O   0  0
   13.0792  -15.4376    0.0000 C   0  0
   12.3611  -15.8510    0.0000 N   0  0
   13.0781  -14.6084    0.0000 C   0  0
   13.7962  -14.1908    0.0000 C   0  0
   11.6471  -15.4376    0.0000 C   0  0
   10.9322  -15.8492    0.0000 C   0  0
   11.6482  -14.6126    0.0000 O   0  0
   14.5136  -14.6024    0.0000 C   0  0
   15.2317  -14.1848    0.0000 C   0  0
   15.2291  -13.3541    0.0000 C   0  0
   14.5084  -12.9410    0.0000 C   0  0
   13.7903  -13.3586    0.0000 C   0  0
   16.6689  -18.3444    0.0000 C   0  0
   18.8239  -12.9473    0.0000 N   0  0
   18.8229  -12.1223    0.0000 C   0  0
   19.5369  -11.7089    0.0000 N   0  0
   18.1079  -11.7107    0.0000 N   0  0
  3  4  1  0
 22 23  1  0
 20 22  1  0
 19 20  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 20 21  2  0
  3  5  2  0
  2  3  1  0
  2  6  1  0
  7  8  2  0
 13 15  1  0
  1 13  1  0
 15 16  1  0
 29 30  1  0
 27 29  1  0
 23 27  1  0
 29 31  1  0
 31 32  1  0
 27 28  2  0
 16 17  1  0
 30 33  1  0
 17 18  1  0
 33 34  1  0
 33 35  2  0
 13 14  2  0
  8  9  1  0
 15 19  1  0
  9 10  2  0
 32 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 32  1  0
 10 11  1  0
 26 41  1  0
 11 12  2  0
 18 42  1  0
 12  7  1  0
 42 43  1  0
  1  2  1  0
 43 44  1  0
  6  7  1  0
 43 45  2  0
M  END
> <Source_Id>
C11606

> <Synonyms>
NAc-FnorLRF-amide
 N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NAc-FnorLRF-amide

> <Canonical_Smiles>
CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc2ccccc2)C(=O)N

> <MMDid>
8516

> <Molecular_Formula>
C32H46N8O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.359117

$$$$

  SciTegic01210910582D

 56 56  0  0  0  0            999 V2000
   20.6324  -14.5175    0.0000 N   0  0
   21.3467  -14.9304    0.0000 C   0  0
   22.0614  -14.5184    0.0000 C   0  0
   22.7756  -14.9313    0.0000 N   0  0
   22.0618  -13.6934    0.0000 O   0  0
   21.3462  -15.7554    0.0000 C   0  0
   22.0604  -16.1684    0.0000 C   0  0
   22.7721  -15.7574    0.0000 C   0  0
   23.4863  -16.1703    0.0000 C   0  0
   23.4859  -16.9953    0.0000 C   0  0
   22.7712  -17.4074    0.0000 C   0  0
   22.0569  -16.9945    0.0000 C   0  0
   24.2001  -17.4082    0.0000 O   0  0
   19.9080  -14.9246    0.0000 C   0  0
   19.9039  -15.7537    0.0000 O   0  0
   19.1872  -14.5121    0.0000 C   0  0
   19.1861  -13.6829    0.0000 C   0  0
   19.9042  -13.2653    0.0000 C   0  0
   19.9032  -12.4361    0.0000 C   0  0
   20.6234  -13.6811    0.0000 C   0  0
   18.4738  -14.9264    0.0000 N   0  0
   17.7530  -14.5180    0.0000 C   0  0
   17.7489  -13.6889    0.0000 O   0  0
   17.0322  -14.9305    0.0000 C   0  0
   17.0311  -15.7597    0.0000 C   0  0
   17.7492  -16.1773    0.0000 C   0  0
   17.7482  -17.0065    0.0000 C   0  0
   18.4684  -15.7615    0.0000 C   0  0
   16.3141  -14.5171    0.0000 N   0  0
   15.5897  -14.9242    0.0000 C   0  0
   15.5856  -15.7533    0.0000 O   0  0
   14.8689  -14.5117    0.0000 C   0  0
   14.8678  -13.6825    0.0000 C   0  0
   15.5859  -13.2649    0.0000 C   0  0
   15.5849  -12.4357    0.0000 C   0  0
   16.3051  -13.6807    0.0000 C   0  0
   14.1555  -14.9260    0.0000 N   0  0
   13.4347  -14.5176    0.0000 C   0  0
   13.4306  -13.6885    0.0000 O   0  0
   12.7139  -14.9301    0.0000 C   0  0
   11.9958  -14.5167    0.0000 N   0  0
   12.7128  -15.7593    0.0000 C   0  0
   13.4309  -16.1769    0.0000 C   0  0
   13.4299  -17.0061    0.0000 C   0  0
   14.1501  -15.7611    0.0000 C   0  0
   11.2750  -14.9251    0.0000 C   0  0
   11.2709  -15.7542    0.0000 O   0  0
   10.5542  -14.5126    0.0000 C   0  0
    9.8361  -14.9260    0.0000 N   0  0
   10.5531  -13.6834    0.0000 C   0  0
   11.2712  -13.2658    0.0000 C   0  0
   11.2702  -12.4366    0.0000 C   0  0
   11.9904  -13.6816    0.0000 C   0  0
    9.1221  -14.5126    0.0000 C   0  0
    8.4072  -14.9242    0.0000 C   0  0
    9.1232  -13.6876    0.0000 O   0  0
 18 19  1  0
 18 20  1  0
 14 15  2  0
  8  9  1  0
 16 21  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 10 13  1  0
  6  7  1  0
  3  4  1  0
 24 29  1  0
 22 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22 23  2  0
  3  5  2  0
  2  3  1  0
  2  6  1  0
  7  8  2  0
 14 16  1  0
  1 14  1  0
 16 17  1  0
 17 18  1  0
 30 31  2  0
 32 37  1  0
 40 41  1  0
 38 40  1  0
 37 38  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 38 39  2  0
 30 32  1  0
 29 30  1  0
 32 33  1  0
 48 49  1  0
 46 48  1  0
 41 46  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 46 47  2  0
 33 34  1  0
 49 54  1  0
 34 35  1  0
 54 55  1  0
 34 36  1  0
 54 56  2  0
M  END
> <Source_Id>
C11607

> <Synonyms>
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide
 NAc-L5Y-amide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N

> <MMDid>
8517

> <Molecular_Formula>
C41H69N7O8

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.520763

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   14.5291  -14.3800    0.0000 O   0  0
   13.7810  -14.7400    0.0000 C   0  0  2  0  0  0
   13.0727  -14.3323    0.0000 O   0  0
   13.7810  -15.5621    0.0000 C   0  0  1  0  0  0
   12.3574  -14.7400    0.0000 C   0  0  1  0  0  0
   13.0727  -15.9732    0.0000 C   0  0  2  0  0  0
   14.4928  -15.9732    0.0000 O   0  0
   12.3574  -15.5621    0.0000 C   0  0  2  0  0  0
   11.6457  -14.3323    0.0000 C   0  0
   13.0762  -16.7953    0.0000 O   0  0
   11.6457  -15.9766    0.0000 O   0  0
   11.6491  -13.5102    0.0000 O   0  0
   10.9381  -14.7400    0.0000 O   0  0
   21.7084  -14.3708    0.0000 C   0  0
   21.7084  -15.2000    0.0000 C   0  0
   20.2718  -14.3708    0.0000 C   0  0
   20.9880  -13.9583    0.0000 C   0  0
   20.2718  -15.2000    0.0000 C   0  0
   20.9900  -15.6132    0.0000 C   0  0
   20.9928  -16.4402    0.0000 C   0  0
   20.2774  -16.8540    0.0000 C   0  0
   19.5593  -16.4450    0.0000 C   0  0
   19.5565  -15.6181    0.0000 C   0  0
   17.4025  -14.3789    0.0000 C   0  0
   16.6852  -13.9651    0.0000 O   0  0
   17.3956  -15.2038    0.0000 C   0  0
   18.1169  -13.9616    0.0000 C   0  0
   15.9672  -14.3789    0.0000 C   0  0
   18.1169  -15.6183    0.0000 C   0  0
   18.8349  -14.3720    0.0000 C   0  0
   15.2492  -13.9651    0.0000 C   0  0
   16.4914  -15.0520    0.0000 C   0  0
   15.4872  -15.0486    0.0000 C   0  0
   18.8349  -15.2038    0.0000 C   0  0
   15.2492  -13.1368    0.0000 O   0  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  9 13  2  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  2  0
 28 31  1  0
 28 32  1  0
 28 33  1  0
 29 34  2  0
 31  1  1  0
 31 35  2  0
 30 34  1  0
 34 23  1  0
M  END
> <Source_Id>
C11608

> <Synonyms>
Nafenopin glucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nafenopin glucuronide

> <Canonical_Smiles>
CC(C)(Oc1ccc(cc1)C2CCCc3ccccc23)C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O

> <MMDid>
8518

> <Molecular_Formula>
C26H30O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.188985

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
   10.5768  -15.6072    0.0000 C   0  0  1  0  0  0
   10.1766  -16.3002    0.0000 C   0  0  2  0  0  0
    9.3711  -16.3002    0.0000 C   0  0
   10.5699  -16.9925    0.0000 C   0  0
    8.9632  -16.9925    0.0000 O   0  0
    8.8017  -15.7266    0.0000 O   0  0
   14.1926  -13.5355    0.0000 C   0  0  2  0  0  0
   14.9870  -14.1366    0.0000 O   0  0
   13.7880  -14.2242    0.0000 O   0  0
   14.5893  -12.8357    0.0000 C   0  0  1  0  0  0
   13.7915  -12.8391    0.0000 C   0  0  1  0  0  0
   15.7883  -13.5320    0.0000 C   0  0  1  0  0  0
   12.9902  -14.2208    0.0000 C   0  0  2  0  0  0
   15.3914  -12.8357    0.0000 C   0  0
   12.9971  -12.8391    0.0000 C   0  0  1  0  0  0
   16.5902  -13.5320    0.0000 C   0  0  2  0  0  0
   16.1402  -12.6355    0.0000 C   0  0
   12.5858  -14.9172    0.0000 C   0  0
   12.5927  -13.5320    0.0000 C   0  0
   12.5892  -12.1400    0.0000 O   0  0
   17.4164  -14.1366    0.0000 O   0  0
   16.9871  -12.8322    0.0000 C   0  0
   18.1935  -13.5251    0.0000 C   0  0  1  0  0  0
   17.7891  -12.8322    0.0000 C   0  0
   18.9914  -13.5251    0.0000 C   0  0  2  0  0  0
   18.5835  -12.8288    0.0000 C   0  0
   19.8107  -14.0945    0.0000 O   0  0
   20.5871  -13.5176    0.0000 C   0  0  2  0  0  0
   20.1867  -12.8288    0.0000 C   0  0
   18.9845  -12.1289    0.0000 C   0  0
   21.3891  -13.5176    0.0000 C   0  0  1  0  0  0
   21.7824  -14.2139    0.0000 O   0  0
   21.7935  -12.8288    0.0000 C   0  0  2  0  0  0
   22.5845  -14.2174    0.0000 C   0  0  2  0  0  0
   22.5879  -12.8322    0.0000 C   0  0
   21.3857  -12.1289    0.0000 C   0  0
   22.9848  -13.5286    0.0000 C   0  0  1  0  0  0
   23.4072  -14.2139    0.0000 C   0  0
   22.5810  -15.0366    0.0000 O   0  0
   23.7902  -13.5251    0.0000 C   0  0
   23.8185  -14.9241    0.0000 O   0  0
   11.7845  -14.9152    0.0000 C   0  0  1  0  0  0
   11.3857  -14.2186    0.0000 C   0  0
   10.5844  -14.2167    0.0000 C   0  0
   10.1800  -14.9130    0.0000 C   0  0  2  0  0  0
   11.3823  -15.6092    0.0000 O   0  0
    9.3745  -14.9111    0.0000 C   0  0
   19.3796  -12.8218    0.0000 C   0  0  2  0  0  0
   14.1889  -12.1421    0.0000 C   0  0
   14.9875  -12.1375    0.0000 C   0  0
   11.7760  -12.1415    0.0000 C   0  0
 13 19  1  0
 15 20  1  1
 16 21  1  1
 16 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 25 27  1  1
 25 48  1  0
 28 27  1  6
 48 29  1  0
 48 30  1  1
 28 31  1  0
 31 32  1  6
 31 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  1
 34 37  1  0
 34 38  1  6
 34 39  1  1
 37 40  1  1
 38 41  1  0
 12 14  1  0
 15 19  1  0
 23 24  1  0
 28 29  1  0
 35 37  1  0
 11 49  1  1
  3  6  2  0
 42 18  1  6
  1  2  1  0
  2  3  1  0
  2  4  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45  1  1  0
  1 46  1  1
 46 42  1  0
  3  5  1  0
 45 47  1  1
  7  8  1  1
  7  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  6
 10 50  1  6
 13 18  1  6
 20 51  1  0
M  END
> <Source_Id>
C11609

> <Synonyms>
Nigericin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nigericin

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C

> <MMDid>
8519

> <Molecular_Formula>
C40H68O11

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.476165

$$$$

  SciTegic01210910582D

 47 46  0  0  1  0            999 V2000
    8.4250  -15.2375    0.0000 C   0  0
    9.1375  -15.6500    0.0000 C   0  0
    9.8542  -15.2333    0.0000 C   0  0
   10.5708  -15.6458    0.0000 N   0  0
   11.2875  -15.2292    0.0000 C   0  0  2  0  0  0
   12.0042  -15.6417    0.0000 C   0  0
   12.7208  -15.2250    0.0000 N   0  0
   13.4375  -15.6375    0.0000 C   0  0  2  0  0  0
   14.1542  -15.2208    0.0000 C   0  0
   14.8667  -15.6333    0.0000 N   0  0
   15.5833  -15.2167    0.0000 C   0  0  2  0  0  0
   16.3000  -15.6292    0.0000 C   0  0  2  0  0  0
   17.0167  -15.2125    0.0000 C   0  0
   17.7333  -15.6250    0.0000 C   0  0
   18.4500  -15.2083    0.0000 N   0  0
   19.1667  -15.6208    0.0000 C   0  0  2  0  0  0
   19.8792  -15.2042    0.0000 C   0  0
   20.5958  -15.6167    0.0000 N   0  0
   21.3125  -15.2000    0.0000 C   0  0  2  0  0  0
   22.0292  -15.6125    0.0000 C   0  0  2  0  0  0
   22.7458  -15.1958    0.0000 C   0  0
   23.4625  -15.6083    0.0000 C   0  0
   24.1798  -15.1894    0.0000 O   0  0
   23.4651  -16.4375    0.0000 O   0  0
   22.0310  -16.4417    0.0000 O   0  0
   19.8750  -14.3750    0.0000 O   0  0
   17.7292  -16.4542    0.0000 O   0  0
   16.2958  -16.4583    0.0000 O   0  0
   14.1500  -14.3917    0.0000 O   0  0
   12.0000  -16.4708    0.0000 O   0  0
    9.8500  -14.4042    0.0000 O   0  0
   21.3107  -14.3708    0.0000 C   0  0
   22.0284  -13.9568    0.0000 C   0  0
   22.0266  -13.1276    0.0000 C   0  0
   22.7480  -14.3677    0.0000 C   0  0
   19.1685  -16.4500    0.0000 C   0  0
   15.5815  -14.3875    0.0000 C   0  0
   16.2993  -13.9734    0.0000 C   0  0
   16.2974  -13.1443    0.0000 C   0  0
   17.0188  -14.3844    0.0000 C   0  0
   13.4393  -16.4667    0.0000 C   0  0
   12.7216  -16.8807    0.0000 C   0  0
   14.1589  -16.8776    0.0000 C   0  0
   11.2857  -14.4000    0.0000 C   0  0
   12.0034  -13.9859    0.0000 C   0  0
   10.5661  -13.9891    0.0000 C   0  0
    9.1393  -16.4792    0.0000 C   0  0
 22 24  2  0
  1  2  1  0
 20 25  1  6
 12 13  1  0
 17 26  2  0
  6  7  1  0
 14 27  2  0
 13 14  1  0
 12 28  1  6
  3  4  1  0
  9 29  2  0
 14 15  1  0
  6 30  2  0
  7  8  1  0
  3 31  2  0
 15 16  1  0
 19 32  1  1
 32 33  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 33 35  1  0
 17 18  1  0
 16 36  1  6
  4  5  1  0
 11 37  1  1
 18 19  1  0
 37 38  1  0
  9 10  1  0
 38 39  1  0
 19 20  1  0
 38 40  1  0
  2  3  1  0
  8 41  1  6
 20 21  1  0
 41 42  1  0
 10 11  1  0
 41 43  1  0
 21 22  1  0
  5 44  1  1
  5  6  1  0
 44 45  1  0
 22 23  1  0
 44 46  1  0
 11 12  1  0
  2 47  1  0
M  END
> <Source_Id>
C11610

> <Synonyms>
Pepsinostreptin
 N-Isobutyrylpepstatin
 Isobutyryl-Val-Val-Sta-Ala-Sta

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pepsinostreptin

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O

> <MMDid>
8520

> <Molecular_Formula>
C33H61N5O9

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.44693

$$$$

  SciTegic01210910582D

 63 68  0  0  0  0            999 V2000
   13.8285  -14.8294    0.0000 N   0  0
   13.8410  -15.6473    0.0000 C   0  0
   14.5400  -14.4098    0.0000 C   0  0
   13.1317  -14.4266    0.0000 C   0  0
   14.5481  -16.0457    0.0000 C   0  0
   13.1398  -16.0556    0.0000 C   0  0
   14.5343  -13.5988    0.0000 C   0  0
   15.3285  -14.6181    0.0000 O   0  0
   12.4270  -14.8392    0.0000 C   0  0
   15.2528  -15.6374    0.0000 N   0  0
   14.5470  -16.8637    0.0000 O   0  0
   12.4259  -15.6572    0.0000 C   0  0
   13.8273  -13.2037    0.0000 C   0  0
   14.9293  -12.8918    0.0000 N   0  0
   15.9598  -16.0324    0.0000 C   0  0
   11.7211  -16.0622    0.0000 O   0  0
   13.8216  -12.3893    0.0000 C   0  0
   15.7438  -12.8861    0.0000 C   0  0
   14.9202  -12.0774    0.0000 C   0  0
   15.9689  -16.8503    0.0000 C   0  0
   16.6569  -15.6164    0.0000 C   0  0
   14.5228  -11.9699    0.0000 C   0  0
   13.1077  -11.9901    0.0000 C   0  0
   16.1430  -12.1791    0.0000 C   0  0
   16.1529  -13.5874    0.0000 O   0  0
   15.2677  -17.2622    0.0000 C   0  0
   16.6753  -17.2487    0.0000 C   0  0
   17.3639  -16.0190    0.0000 O   0  0
   16.6478  -14.8060    0.0000 O   0  0
   14.5102  -11.1554    0.0000 C   0  0
   13.0985  -11.1722    0.0000 C   0  0
   16.9575  -12.1733    0.0000 N   0  0
   15.8852  -11.4078    0.0000 C   0  0
   15.2734  -18.0766    0.0000 C   0  0
   16.6844  -18.0633    0.0000 C   0  0
   18.0686  -15.6030    0.0000 C   0  0
   13.7998  -10.7570    0.0000 C   0  0
   17.3658  -12.8712    0.0000 C   0  0
   17.2038  -11.3985    0.0000 C   0  0
   16.5377  -10.9273    0.0000 C   0  0
   15.9839  -18.4827    0.0000 C   0  0
   18.7756  -16.0057    0.0000 C   0  0
   17.6533  -14.9025    0.0000 C   0  0
   18.1769  -12.8655    0.0000 C   0  0
   16.9605  -13.5783    0.0000 O   0  0
   18.3882  -14.3586    0.0000 C   0  0
   18.7779  -16.8236    0.0000 N   0  0
   18.5929  -13.5668    0.0000 N   0  0
   18.9948  -12.8598    0.0000 C   0  0
   17.5963  -14.1504    0.0000 O   0  0
   19.4849  -17.2221    0.0000 C   0  0
   19.3940  -12.1493    0.0000 C   0  0
   19.4906  -18.0331    0.0000 C   0  0
   20.1931  -16.8102    0.0000 O   0  0
   20.2045  -18.4358    0.0000 C   0  0
   18.7894  -18.4526    0.0000 N   0  0
   20.2172  -19.2502    0.0000 C   0  0
   20.9058  -18.0163    0.0000 O   0  0
   18.7985  -19.2671    0.0000 C   0  0
   19.5124  -19.6655    0.0000 C   0  0
   13.7901   -9.9320    0.0000 N   0  0
   14.4997   -9.5112    0.0000 C   0  0
   13.0709   -9.5279    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 23 31  2  0
 24 32  1  0
 24 33  1  0
 26 34  1  0
 27 35  2  0
 28 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  1  0
 33 40  1  0
 34 41  2  0
 36 42  1  0
 36 43  1  0
 38 44  1  0
 38 45  2  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  1  0
 46 50  2  0
 47 51  1  0
 49 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 53 56  2  0
 55 57  2  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
  9 12  1  0
 31 37  1  0
 35 41  1  0
 39 40  1  0
 46 48  1  0
 59 60  2  0
 37 61  1  0
  1  2  1  0
 61 62  1  0
  1  3  1  0
 61 63  1  0
M  END
> <Source_Id>
C11615

> <Synonyms>
Pristinamycin IA
 Vernamycin B alpha
 Mikamycin B
 4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1
 Streptogramin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pristinamycin IA

> <Canonical_Smiles>
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C3CC(=O)CCN3C(=O)C(Cc4ccc(cc4)N(C)C)N(C)C(=O)C5CCCN5C1=O)c6ccccc6

> <MMDid>
8521

> <Molecular_Formula>
C45H54N8O10

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.396292

$$$$

  SciTegic01210910582D

 62 67  0  0  0  0            999 V2000
   13.8285  -14.4127    0.0000 N   0  0
   13.8410  -15.2306    0.0000 C   0  0
   14.5400  -13.9931    0.0000 C   0  0
   13.1317  -14.0099    0.0000 C   0  0
   14.5481  -15.6290    0.0000 C   0  0
   13.1398  -15.6389    0.0000 C   0  0
   14.5343  -13.1821    0.0000 C   0  0
   15.3285  -14.2014    0.0000 O   0  0
   12.4270  -14.4225    0.0000 C   0  0
   15.2528  -15.2207    0.0000 N   0  0
   14.5470  -16.4470    0.0000 O   0  0
   12.4259  -15.2405    0.0000 C   0  0
   13.8273  -12.7870    0.0000 C   0  0
   14.9293  -12.4751    0.0000 N   0  0
   15.9598  -15.6157    0.0000 C   0  0
   11.7211  -15.6455    0.0000 O   0  0
   13.8216  -11.9726    0.0000 C   0  0
   15.7438  -12.4694    0.0000 C   0  0
   14.9202  -11.6607    0.0000 C   0  0
   15.9689  -16.4336    0.0000 C   0  0
   16.6569  -15.1997    0.0000 C   0  0
   14.5228  -11.5532    0.0000 C   0  0
   13.1077  -11.5734    0.0000 C   0  0
   16.1430  -11.7624    0.0000 C   0  0
   16.1529  -13.1707    0.0000 O   0  0
   15.2677  -16.8455    0.0000 C   0  0
   16.6753  -16.8320    0.0000 C   0  0
   17.3639  -15.6023    0.0000 O   0  0
   16.6478  -14.3893    0.0000 O   0  0
   14.5102  -10.7387    0.0000 C   0  0
   13.0985  -10.7555    0.0000 C   0  0
   16.9575  -11.7566    0.0000 N   0  0
   15.8852  -10.9911    0.0000 C   0  0
   15.2734  -17.6599    0.0000 C   0  0
   16.6844  -17.6466    0.0000 C   0  0
   18.0686  -15.1863    0.0000 C   0  0
   13.7998  -10.3403    0.0000 C   0  0
   17.3658  -12.4545    0.0000 C   0  0
   17.2038  -10.9818    0.0000 C   0  0
   16.5377  -10.5106    0.0000 C   0  0
   15.9839  -18.0660    0.0000 C   0  0
   18.7756  -15.5890    0.0000 C   0  0
   17.6533  -14.4858    0.0000 C   0  0
   18.1769  -12.4488    0.0000 C   0  0
   16.9605  -13.1616    0.0000 O   0  0
   18.3882  -13.9419    0.0000 C   0  0
   18.7779  -16.4069    0.0000 N   0  0
   18.5929  -13.1501    0.0000 N   0  0
   18.9948  -12.4431    0.0000 C   0  0
   17.5963  -13.7337    0.0000 O   0  0
   19.4849  -16.8054    0.0000 C   0  0
   19.3940  -11.7326    0.0000 C   0  0
   19.4906  -17.6164    0.0000 C   0  0
   20.1931  -16.3935    0.0000 O   0  0
   20.2045  -18.0191    0.0000 C   0  0
   18.7894  -18.0359    0.0000 N   0  0
   20.2172  -18.8335    0.0000 C   0  0
   20.9058  -17.5996    0.0000 O   0  0
   18.7985  -18.8504    0.0000 C   0  0
   19.5124  -19.2488    0.0000 C   0  0
   13.7901   -9.5154    0.0000 N   0  0
   14.4997   -9.0945    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 23 31  2  0
 24 32  1  0
 24 33  1  0
 26 34  1  0
 27 35  2  0
 28 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  1  0
 33 40  1  0
 34 41  2  0
 36 42  1  0
 36 43  1  0
 38 44  1  0
 38 45  2  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 44 49  1  0
 46 50  2  0
 47 51  1  0
 49 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 53 56  2  0
 55 57  2  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
  9 12  1  0
 31 37  1  0
 35 41  1  0
 39 40  1  0
 46 48  1  0
 59 60  2  0
 37 61  1  0
  1  2  1  0
 61 62  1  0
M  END
> <Source_Id>
C11616

> <Synonyms>
Pristinamycin IB
 Vernamycin B beta
 4-[N-Methyl-4-(methylamino)-L-phenylalanine]virginiamycin S1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pristinamycin IB

> <Canonical_Smiles>
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C3CC(=O)CCN3C(=O)C(Cc4ccc(NC)cc4)N(C)C(=O)C5CCCN5C1=O)c6ccccc6

> <MMDid>
8522

> <Molecular_Formula>
C44H52N8O10

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.380642

$$$$

  SciTegic01210910582D

 62 67  0  0  0  0            999 V2000
   13.8285  -13.9960    0.0000 N   0  0
   13.8410  -14.8139    0.0000 C   0  0
   14.5400  -13.5764    0.0000 C   0  0
   13.1317  -13.5932    0.0000 C   0  0
   14.5481  -15.2123    0.0000 C   0  0
   13.1398  -15.2222    0.0000 C   0  0
   14.5343  -12.7654    0.0000 C   0  0
   15.3285  -13.7847    0.0000 O   0  0
   12.4270  -14.0058    0.0000 C   0  0
   15.2528  -14.8040    0.0000 N   0  0
   14.5470  -16.0303    0.0000 O   0  0
   12.4259  -14.8238    0.0000 C   0  0
   13.8273  -12.3703    0.0000 C   0  0
   14.9293  -12.0584    0.0000 N   0  0
   15.9598  -15.1990    0.0000 C   0  0
   11.7211  -15.2288    0.0000 O   0  0
   13.8216  -11.5559    0.0000 C   0  0
   15.7438  -12.0527    0.0000 C   0  0
   14.9202  -11.2440    0.0000 C   0  0
   15.9689  -16.0169    0.0000 C   0  0
   16.6569  -14.7830    0.0000 C   0  0
   14.5228  -11.1365    0.0000 C   0  0
   13.1077  -11.1567    0.0000 C   0  0
   16.1430  -11.3457    0.0000 C   0  0
   16.1529  -12.7540    0.0000 O   0  0
   15.2677  -16.4288    0.0000 C   0  0
   16.6753  -16.4153    0.0000 C   0  0
   17.3639  -15.1856    0.0000 O   0  0
   16.6478  -13.9726    0.0000 O   0  0
   14.5102  -10.3220    0.0000 C   0  0
   13.0985  -10.3388    0.0000 C   0  0
   16.9575  -11.3399    0.0000 N   0  0
   15.8852  -10.5744    0.0000 C   0  0
   15.2734  -17.2432    0.0000 C   0  0
   16.6844  -17.2299    0.0000 C   0  0
   18.0686  -14.7696    0.0000 C   0  0
   13.7998   -9.9236    0.0000 C   0  0
   17.3658  -12.0378    0.0000 C   0  0
   17.2038  -10.5651    0.0000 C   0  0
   16.5377  -10.0939    0.0000 C   0  0
   15.9839  -17.6493    0.0000 C   0  0
   18.7756  -15.1723    0.0000 C   0  0
   17.6533  -14.0691    0.0000 C   0  0
   18.1769  -12.0321    0.0000 C   0  0
   16.9605  -12.7449    0.0000 O   0  0
   18.3882  -13.5252    0.0000 C   0  0
   18.7779  -15.9902    0.0000 N   0  0
   18.5929  -12.7334    0.0000 N   0  0
   17.5963  -13.3170    0.0000 O   0  0
   19.4849  -16.3887    0.0000 C   0  0
   19.4906  -17.1997    0.0000 C   0  0
   20.1931  -15.9768    0.0000 O   0  0
   20.2045  -17.6024    0.0000 C   0  0
   18.7894  -17.6192    0.0000 N   0  0
   20.2172  -18.4168    0.0000 C   0  0
   20.9058  -17.1829    0.0000 O   0  0
   18.7985  -18.4337    0.0000 C   0  0
   19.5124  -18.8321    0.0000 C   0  0
   13.7901   -9.0987    0.0000 N   0  0
   14.4997   -8.6778    0.0000 C   0  0
   13.0709   -8.6946    0.0000 C   0  0
   18.5827  -11.3138    0.0000 C   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  1  0
 21 29  2  0
 22 30  1  0
 23 31  2  0
 24 32  1  0
 24 33  1  0
 26 34  1  0
 27 35  2  0
 28 36  1  0
 30 37  2  0
 32 38  1  0
 32 39  1  0
 33 40  1  0
 34 41  2  0
 36 42  1  0
 36 43  1  0
 38 44  1  0
 38 45  2  0
 42 46  1  0
 42 47  1  0
 44 48  1  0
 46 49  2  0
 47 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 51 54  2  0
 53 55  2  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
  9 12  1  0
 31 37  1  0
 35 41  1  0
 39 40  1  0
 46 48  1  0
 57 58  2  0
 37 59  1  0
  1  2  1  0
 59 60  1  0
  1  3  1  0
 59 61  1  0
  1  4  1  0
 44 62  1  0
M  END
> <Source_Id>
C11617

> <Synonyms>
Pristinamycin IC
 Vernamycin B gamma
 2-D-Alanine-4-[4-(dimethylamino)-N-methyl-L- phenylalanine]virginiamycin S1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pristinamycin IC

> <Canonical_Smiles>
CC1OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc3ccc(cc3)N(C)C)N(C)C(=O)C4CCCN4C(=O)C(C)NC(=O)C1NC(=O)c5ncccc5O)c6ccccc6

> <MMDid>
8523

> <Molecular_Formula>
C44H52N8O10

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.380642

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
   23.5583  -15.5410    0.0000 N   0  0
   24.6281  -16.2893    0.0000 C   0  0
   22.2664  -15.9678    0.0000 C   0  0  1  0  0  0
   24.0436  -14.1381    0.0000 C   0  0
   25.8673  -15.3715    0.0000 C   0  0
   24.6225  -17.7158    0.0000 N   0  0
   21.8337  -17.2246    0.0000 C   0  0  1  0  0  0
   21.1265  -15.1085    0.0000 O   0  0
   25.4991  -14.1498    0.0000 N   0  0
   27.1301  -15.9327    0.0000 C   0  0
   26.0253  -18.3061    0.0000 C   0  0
   20.4425  -17.2246    0.0000 C   0  0
   22.4944  -18.3644    0.0000 O   0  0
   20.0157  -15.9095    0.0000 C   0  0  1  0  0  0
   27.1537  -17.4235    0.0000 N   0  0
   28.2406  -15.1027    0.0000 N   0  0
   19.6241  -18.3587    0.0000 N   0  0
   18.6829  -15.4709    0.0000 C   0  0
   29.5269  -15.6521    0.0000 C   0  0
   28.2170  -13.7113    0.0000 C   0  0
   20.3140  -19.5628    0.0000 C   0  0
   17.6423  -16.4064    0.0000 O   0  0
   19.6065  -20.7729    0.0000 C   0  0  2  0  0  0
   21.7110  -19.4988    0.0000 O   0  0
   20.3023  -21.9772    0.0000 C   0  0
   21.6993  -21.9772    0.0000 C   0  0
   22.3891  -23.1873    0.0000 C   0  0
   22.4008  -20.7788    0.0000 C   0  0
   23.7804  -23.1931    0.0000 C   0  0
   23.7921  -20.7788    0.0000 C   0  0
   24.4819  -21.9889    0.0000 C   0  0
   25.8790  -21.9947    0.0000 O   0  0
   26.5747  -20.7729    0.0000 C   0  0
   18.2094  -20.7672    0.0000 N   0  0
   31.4299  -19.5999    0.0000 Cl  0  0
   31.4299  -19.5999    0.0000 Cl  0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
 10 15  2  0
 10 16  1  0
 12 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
  5  9  1  0
 11 15  1  0
 12 14  1  0
 30 31  1  0
 23 34  1  6
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  35  36
M  SPA   1  1  35
M  SMT   1 2
M  SDI   1  4   29.3300  -20.5100   29.3300  -18.5500
M  SDI   1  4   32.4100  -18.5500   32.4100  -20.5100
M  END
> <Source_Id>
C11618

> <Synonyms>
Puromycin dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Puromycin dihydrochloride

> <Canonical_Smiles>
Cl.Cl.COc1ccc(C[C@H](N)C(=O)NC2[C@@H](CO)O[C@H]([C@@H]2O)n3cnc4c(ncnc34)N(C)C)cc1

> <MMDid>
8524

> <Molecular_Formula>
C22H31Cl2N7O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.17637342

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   15.5701  -14.3973    0.0000 C   0  0  1  0  0  0
   15.5701  -13.5655    0.0000 C   0  0  2  0  0  0
   14.8487  -14.8152    0.0000 C   0  0  2  0  0  0
   16.2949  -14.8117    0.0000 O   0  0
   16.2915  -13.1483    0.0000 O   0  0
   14.8487  -13.1586    0.0000 C   0  0  2  0  0  0
   14.1376  -14.3973    0.0000 C   0  0  2  0  0  0
   14.8487  -15.6401    0.0000 N   0  0
   17.0191  -14.4008    0.0000 C   0  0  2  0  0  0
   17.0087  -13.5621    0.0000 C   0  0  1  0  0  0
   14.1376  -13.5655    0.0000 C   0  0  1  0  0  0
   14.8487  -12.3441    0.0000 O   0  0
   13.4232  -14.8049    0.0000 O   0  0
   14.1342  -16.0435    0.0000 C   0  0
   17.7509  -14.8152    0.0000 C   0  0
   17.0156  -15.2152    0.0000 O   0  0
   17.7336  -13.1345    0.0000 O   0  0
   13.4266  -13.1586    0.0000 N   0  0
   18.4826  -14.3939    0.0000 C   0  0
   17.7578  -15.6401    0.0000 O   0  0
   18.4723  -13.5448    0.0000 C   0  0  1  0  0  0
   12.7190  -13.5655    0.0000 C   0  0
   19.1730  -13.1345    0.0000 C   0  0
   19.7674  -15.1885    0.0000 Cl  0  0
   19.7674  -14.2663    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
 10  5  1  6
  6 11  1  0
  6 12  1  6
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  6
  7 11  1  0
  9 10  1  0
 19 21  1  0
M  END
> <Source_Id>
C11619

> <Synonyms>
Spectinomycin dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spectinomycin dihydrochloride

> <Canonical_Smiles>
Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O

> <MMDid>
8525

> <Molecular_Formula>
C14H26Cl2N2O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.11170842

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   14.8865  -14.9022    0.0000 C   0  0
   14.8865  -15.7263    0.0000 C   0  0
   15.6038  -14.5022    0.0000 O   0  0
   14.1831  -14.5022    0.0000 C   0  0
   15.6038  -16.1504    0.0000 C   0  0
   14.1831  -16.1504    0.0000 C   0  0
   16.3245  -14.9263    0.0000 C   0  0
   13.4624  -14.9263    0.0000 C   0  0
   16.3245  -15.7263    0.0000 C   0  0
   15.6038  -16.9711    0.0000 O   0  0
   13.4624  -15.7263    0.0000 C   0  0
   14.1831  -16.9711    0.0000 O   0  0
   17.0383  -14.5022    0.0000 C   0  0
   12.7279  -14.5228    0.0000 O   0  0
   17.0589  -16.1263    0.0000 O   0  0
   17.7624  -14.9022    0.0000 C   0  0
   17.0383  -13.6780    0.0000 C   0  0
   18.4831  -14.5022    0.0000 C   0  0
   17.7624  -13.2711    0.0000 C   0  0
   18.4831  -13.6780    0.0000 C   0  0
   19.2141  -14.9022    0.0000 O   0  0
   17.7624  -12.4539    0.0000 O   0  0
   19.2141  -13.2711    0.0000 O   0  0
   18.4768  -12.0414    0.0000 C   0  0
   19.9189  -14.4734    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
  7  9  2  0
  8 11  1  0
 19 20  2  0
 22 24  1  0
  1  2  2  0
 21 25  1  0
M  END
> <Source_Id>
C11620
SYRINGETIN

> <Synonyms>
Syringetin
 3',5'-O-Dimethylmyricetin
 3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone
syringetin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Syringetin

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <MMDid>
8526

> <Molecular_Formula>
C17H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.06887

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   15.9492  -15.5349    0.0000 C   0  0
   15.9527  -14.7039    0.0000 C   0  0
   16.6665  -15.9487    0.0000 C   0  0
   15.2355  -15.9487    0.0000 C   0  0
   16.6734  -14.2935    0.0000 O   0  0
   15.2355  -14.2901    0.0000 C   0  0
   17.3837  -15.5418    0.0000 C   0  0
   16.6630  -16.7797    0.0000 O   0  0
   14.5148  -15.5349    0.0000 C   0  0
   15.2389  -16.7763    0.0000 O   0  0
   17.3872  -14.7108    0.0000 C   0  0
   14.5148  -14.7039    0.0000 C   0  0
   18.1079  -14.2970    0.0000 C   0  0
   13.8010  -14.2901    0.0000 O   0  0
   18.8251  -14.7211    0.0000 C   0  0
   18.1113  -13.4694    0.0000 C   0  0
   19.5389  -14.3073    0.0000 C   0  0
   18.8320  -13.0625    0.0000 C   0  0
   19.5424  -13.4763    0.0000 C   0  0
   13.0858  -14.7013    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7 11  2  0
  9 12  1  0
 18 19  1  0
 14 20  1  0
M  END
> <Source_Id>
C11621

> <Synonyms>
Tectochrysin
 Techtochrysin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tectochrysin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
8527

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   15.6129  -16.2083    0.0000 C   0  0
   15.6129  -15.4042    0.0000 C   0  0
   16.3083  -15.0000    0.0000 C   0  0
   16.9995  -15.4042    0.0000 C   0  0
   16.9995  -16.2083    0.0000 C   0  0
   16.3083  -16.6082    0.0000 C   0  0
   14.2374  -13.2167    0.0000 C   0  0
   14.2374  -12.4126    0.0000 C   0  0
   14.9328  -12.0083    0.0000 C   0  0
   14.9328  -13.6166    0.0000 C   0  0
   15.6281  -13.2167    0.0000 C   0  0
   15.6246  -12.4126    0.0000 C   0  0
   16.3165  -12.0052    0.0000 O   0  0
   16.3236  -13.6135    0.0000 C   0  0
   17.0155  -13.2106    0.0000 C   0  0
   17.0080  -12.4086    0.0000 C   0  0
   17.7002  -11.9990    0.0000 C   0  0
   18.3999  -12.3957    0.0000 C   0  0
   18.4074  -13.1977    0.0000 C   0  0
   17.7151  -13.6029    0.0000 C   0  0
   19.0958  -11.9916    0.0000 N   0  3
   13.5292  -12.0124    0.0000 N   0  0
   13.5215  -11.1916    0.0000 C   0  0
   12.8227  -12.4314    0.0000 C   0  0
   19.8071  -12.4023    0.0000 C   0  0
   19.0937  -11.1707    0.0000 C   0  0
   16.3093  -17.4291    0.0000 C   0  0
   15.5995  -17.8383    0.0000 Cl  0  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14  3  1  0
  9 12  1  0
 11 10  1  0
 10  7  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 21  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 22  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 22 23  1  0
  1  2  1  0
 22 24  1  0
  2  3  2  0
 21 25  1  0
  7  8  1  0
 21 26  1  0
  8  9  2  0
  6 27  1  0
 15 16  1  0
 27 28  1  0
M  CHG  1  21   1
M  END
> <Source_Id>
C11622

> <Synonyms>
Tetramethylrosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetramethylrosamine

> <Canonical_Smiles>
CN(C)c1ccc2C(=C3C=CC(=[N+](C)C)C=C3Oc2c1)c4ccc(CCl)cc4

> <MMDid>
8528

> <Molecular_Formula>
C24H24ClN2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
391.15826471

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   31.5084  -18.2278    0.0000 O   0  0
   29.7279  -18.8442    0.0000 C   0  0
   28.5638  -18.2278    0.0000 C   0  0
   27.2626  -18.8442    0.0000 O   0  0
   25.5506  -18.2278    0.0000 C   0  0
   25.5506  -16.8582    0.0000 C   0  0
   24.3865  -16.2419    0.0000 C   0  0
   23.2223  -16.8582    0.0000 C   0  0
   23.2223  -18.2278    0.0000 C   0  0
   24.3865  -18.8442    0.0000 C   0  0
   22.1266  -16.2419    0.0000 C   0  0
   21.3734  -15.1462    0.0000 C   0  0
   20.9625  -16.8582    0.0000 C   0  0
   19.7983  -16.2419    0.0000 C   0  0
   22.7430  -15.0778    0.0000 C   0  0
   19.7983  -14.4584    0.0000 C   0  0
   18.7026  -16.8582    0.0000 C   0  0
   18.7026  -15.5571    0.0000 C   0  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2  3  1  0
  8 11  1  0
  1  2  1  0
 11 12  1  0
  3  4  1  0
 11 13  1  0
 13 14  1  0
  4  5  1  0
 11 15  1  0
  5  6  2  0
 14 16  1  0
  6  7  1  0
 14 17  1  0
  7  8  2  0
 14 18  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  3   2   3   4
M  SBL   1  2  11   6
M  SMT   1 n
M  SDI   1  4   26.4600  -19.4600   26.4600  -17.5700
M  SDI   1  4   29.9600  -17.5700   29.9600  -19.4600
M  END
> <Source_Id>
C11623
D05229

> <Synonyms>
Triton X-100
 alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy- 1,2-ethanediyl)
Octoxynol 9 (NF)
 Octoxinol (INN)
 Polyoxysthylene mono(octylphenyl) ether
 Triton X-100 (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Triton X-100

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1

> <MMDid>
8529

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910582D

 36 36  0  0  0  0            999 V2000
   22.0421  -14.4971    0.0000 C   0  0
   22.2979  -13.7085    0.0000 C   0  0
   21.6239  -13.2226    0.0000 O   0  0
   20.9553  -13.7101    0.0000 C   0  0
   21.2130  -14.4981    0.0000 C   0  0
   20.7260  -15.6167    0.0000 O   0  0
   22.5318  -15.6145    0.0000 O   0  0
   20.1658  -13.4572    0.0000 C   0  0
   19.9880  -12.6466    0.0000 C   0  0
   19.1500  -14.0155    0.0000 O   0  0
   19.1986  -12.3937    0.0000 O   0  0
   19.9019  -15.6205    0.0000 C   0  0
   19.4944  -16.3377    0.0000 C   0  0
   18.3736  -16.3391    0.0000 O   0  0
   23.3602  -15.6162    0.0000 C   0  0
   23.7694  -16.3324    0.0000 C   0  0
   24.7903  -16.3311    0.0000 O   0  0
   18.3291  -14.0183    0.0000 C   0  0
   17.9216  -14.7355    0.0000 C   0  0
   16.8591  -14.7368    0.0000 O   0  0
   18.1859  -12.8102    0.0000 C   0  0
   17.4687  -12.4027    0.0000 C   0  0
   16.7567  -12.8161    0.0000 O   0  0
   15.6896  -12.4091    0.0000 C   0  0
   14.9734  -12.8225    0.0000 C   0  0
   14.2604  -12.4151    0.0000 C   0  0
   13.5442  -12.8284    0.0000 C   0  0
   12.8271  -12.4210    0.0000 C   0  0
   12.1109  -12.8344    0.0000 C   0  0
   11.3937  -12.4269    0.0000 C   0  0
   10.6776  -12.8403    0.0000 C   0  0
    9.9604  -12.4329    0.0000 C   0  0
    9.2443  -12.8463    0.0000 C   0  0
    8.5313  -12.4388    0.0000 C   0  0
    7.8151  -12.8522    0.0000 C   0  0
   15.6927  -11.5799    0.0000 O   0  0
  3  4  1  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 11 21  1  0
  5  1  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
 23 24  1  0
  6 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
  7 15  1  0
 31 32  1  0
  2  3  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
  4  8  1  0
 34 35  1  0
 16 17  1  0
 24 36  2  0
M  STY  4   1 SRU   2 SRU   3 SRU   4 SRU
M  SLB  4   1   1   2   2   3   3   4   4
M  SCN  4   1 HT    2 HT    3 HT    4 HT 
M  SAL   1  3   7  15  16
M  SBL   1  2  25  35
M  SMT   1 w
M  SDI   1  4   21.8700  -14.9300   22.7000  -14.9300
M  SDI   1  4   24.1500  -15.9000   24.1500  -16.7400
M  SAL   2  3  10  18  19
M  SBL   2  2   6   7
M  SMT   2 y
M  SDI   2  4   19.7700  -13.3100   19.7700  -14.1500
M  SDI   2  4   17.5200  -15.1500   17.5200  -14.3100
M  SAL   3  3   6  12  13
M  SBL   3  2  16  22
M  SMT   3 x
M  SDI   3  4   20.5500  -14.9300   21.3800  -14.9300
M  SDI   3  4   19.0700  -16.7500   19.0700  -15.9100
M  SAL   4  3  21  22  23
M  SBL   4  2   8  13
M  SMT   4 z
M  SDI   4  4   18.6100  -12.0500   18.6100  -13.1800
M  SDI   4  4   16.2100  -13.1900   16.2100  -12.0600
M  END
> <Source_Id>
C11624
D05565
D05566
D05567

> <Synonyms>
Tween 20
Polysorbate 20 (NF)
 Polysorbate (INN)
 Tween 20 (TN)
Polysorbate 40 (NF)
 Polysorbate (INN)
 Tween 40 (TN)
Polysorbate 60 (NF)
 Polysorbate (INN)
 Tween 60 (TN)

> <Source>
KEGG_Compound
KEGG_Drug
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Tween 20

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

> <MMDid>
8530

> <Molecular_Formula>
C26H50O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.3404

$$$$

  SciTegic01210910582D

 42 42  0  0  0  0            999 V2000
   26.6661  -19.1398    0.0000 C   0  0
   27.9954  -19.1398    0.0000 C   0  0
   28.4063  -17.8755    0.0000 C   0  0
   27.3308  -17.0942    0.0000 O   0  0
   26.2554  -17.8755    0.0000 C   0  0
   29.5575  -19.8696    0.0000 O   0  0
   30.7087  -19.2048    0.0000 C   0  0
   30.7087  -17.8755    0.0000 O   0  0
   29.5575  -17.2109    0.0000 C   0  0
   23.9529  -19.2048    0.0000 C   0  0
   25.1041  -19.8696    0.0000 O   0  0
   21.6505  -19.2048    0.0000 O   0  0
   22.8018  -19.8696    0.0000 C   0  0
   31.8600  -19.8696    0.0000 C   0  0
   33.0112  -19.2048    0.0000 O   0  0
   33.0112  -17.8755    0.0000 C   0  0
   31.8600  -17.2109    0.0000 C   0  0
   29.5576  -15.8108    0.0000 C   0  0
   30.7336  -15.1316    0.0000 O   0  0
   31.8812  -15.7940    0.0000 C   0  0
   33.0021  -15.1465    0.0000 C   0  0
   34.1386  -17.2244    0.0000 O   0  0
   34.5357  -15.8015    0.0000 O   0  0
   35.6631  -15.1504    0.0000 C   0  0
   35.6630  -13.8167    0.0000 O   0  0
   36.8424  -15.8200    0.0000 C   0  0
   38.0549  -15.1200    0.0000 C   0  0
   39.2673  -15.8200    0.0000 C   0  0
   40.4797  -15.1200    0.0000 C   0  0
   41.6922  -15.8200    0.0000 C   0  0
   42.9046  -15.1200    0.0000 C   0  0
   44.1170  -15.8200    0.0000 C   0  0
   45.3295  -15.1200    0.0000 C   0  0
   46.5419  -15.8200    0.0000 C   0  0
   47.7544  -15.1200    0.0000 C   0  0
   48.9668  -15.8200    0.0000 C   0  0
   50.1792  -15.1200    0.0000 C   0  0
   51.3917  -15.8200    0.0000 C   0  0
   52.6041  -15.1200    0.0000 C   0  0
   53.8165  -15.8200    0.0000 C   0  0
   55.0290  -15.1200    0.0000 C   0  0
   56.2347  -15.8161    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  3  9  1  0
 10 11  1  0
 12 13  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 16 17  1  0
  8 17  1  0
  1 11  1  0
  2  6  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  STY  4   1 SRU   2 SRU   3 SRU   4 SRU
M  SLB  4   1   1   2   2   3   3   4   4
M  SCN  4   1 HT    2 HT    3 HT    4 HT 
M  SAL   1  3  10  11  13
M  SMT   1 w
M  SDI   1  4   22.6800  -20.5100   22.6800  -18.9000
M  SDI   1  4   25.4100  -18.9000   25.4100  -20.5100
M  SAL   2  3   6   7  14
M  SMT   2 z
M  SDI   2  4   29.2600  -20.5100   29.2600  -18.9000
M  SDI   2  4   31.9200  -18.9000   31.9200  -20.5100
M  SAL   3  3   8  16  17
M  SMT   3 y
M  SDI   3  4   30.3800  -18.3400   30.3800  -16.8000
M  SDI   3  4   33.0400  -16.8000   33.0400  -18.3400
M  SAL   4  3  19  20  21
M  SMT   4 x
M  SDI   4  4   30.3800  -16.3100   30.3800  -14.6300
M  SDI   4  4   33.0400  -14.6300   33.0400  -16.3100
M  END
> <Source_Id>
C11625
D01067

> <Synonyms>
Tween 80
 Polysorbate 80
Polysorbate 80 (JP15/NF/INN)
 Tween 80 (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tween 80

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

> <MMDid>
8531

> <Molecular_Formula>
C32H60O10

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.41865

$$$$

  SciTegic01210910582D

 64 71  0  0  1  0            999 V2000
   30.8420  -14.5300    0.0000 S   0  0
   30.8420  -13.1300    0.0000 O   0  0
   30.8420  -15.9300    0.0000 O   0  0
   29.4419  -14.5300    0.0000 O   0  0
   32.2419  -14.5300    0.0000 O   0  0
   18.3400  -17.4300    0.0000 C   0  0  1  0  0  0
   17.2200  -16.6600    0.0000 C   0  0
   19.6000  -16.6600    0.0000 C   0  0
   17.9900  -18.6900    0.0000 C   0  0
   17.2200  -15.2600    0.0000 C   0  0
   16.1000  -17.2900    0.0000 N   0  0
   19.6000  -15.4000    0.0000 C   0  0  2  0  0  0
   16.5200  -19.1800    0.0000 O   0  0
   18.8300  -19.7400    0.0000 O   0  0
   14.9100  -15.2600    0.0000 C   0  0
   16.4500  -14.1400    0.0000 C   0  0
   14.9100  -16.6600    0.0000 C   0  0
   18.4800  -14.7700    0.0000 C   0  0
   15.6800  -20.5800    0.0000 C   0  0
   13.7200  -14.6300    0.0000 C   0  0
   17.2200  -13.1600    0.0000 C   0  0
   13.7200  -17.2900    0.0000 C   0  0
   18.4800  -13.5100    0.0000 N   0  0
   12.6700  -15.2600    0.0000 C   0  0
   12.6700  -16.6600    0.0000 C   0  0
   19.6000  -12.7400    0.0000 C   0  0
   20.7200  -13.3700    0.0000 C   0  0  2  0  0  0
   20.7200  -14.5600    0.0000 C   0  0
   21.9800  -12.6700    0.0000 O   0  0
   21.9324  -14.0700    0.0000 C   0  0
   21.9325  -15.4698    0.0000 C   0  0
   25.9000  -19.6000    0.0000 C   0  0  1  0  0  0
   27.0200  -18.9000    0.0000 C   0  0  2  0  0  0
   25.9000  -20.8600    0.0000 C   0  0  2  0  0  0
   25.0600  -18.4800    0.0000 C   0  0
   28.1400  -19.6000    0.0000 C   0  0  2  0  0  0
   27.0200  -17.5700    0.0000 N   0  0
   27.0200  -21.5600    0.0000 C   0  0  2  0  0  0
   24.7800  -21.5600    0.0000 N   0  0
   23.6600  -20.8600    0.0000 C   0  0
   25.6900  -17.5700    0.0000 C   0  0
   28.1400  -20.8600    0.0000 C   0  0  2  0  0  0
   29.3300  -18.9000    0.0000 C   0  0
   29.2600  -20.2300    0.0000 C   0  0
   28.1400  -16.9400    0.0000 C   0  0
   27.9300  -22.6800    0.0000 C   0  0
   26.5300  -23.4500    0.0000 O   0  0
   24.7800  -22.8900    0.0000 C   0  0
   31.5000  -22.1900    0.0000 O   0  0
   29.3300  -17.5700    0.0000 C   0  0
   30.3800  -19.6000    0.0000 C   0  0
   27.9300  -24.0100    0.0000 O   0  0
   29.2600  -22.1900    0.0000 O   0  0
   29.1200  -24.7100    0.0000 C   0  0
   33.9500  -22.1900    0.0000 C   0  0
   32.6900  -21.4900    0.0000 C   0  0
   32.6900  -20.0900    0.0000 O   0  0
   23.6600  -19.6000    0.0000 C   0  0
   22.5400  -18.9700    0.0000 C   0  0
   22.5400  -21.5600    0.0000 C   0  0
   21.4200  -19.6000    0.0000 C   0  0
   21.4200  -20.9300    0.0000 C   0  0
   20.3000  -21.5600    0.0000 O   0  0
   19.1800  -20.9300    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  1
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  6
 12 28  1  0
 13 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 23 18  1  6
 20 24  2  0
 22 25  2  0
 23 26  1  0
 15 17  2  0
 21 23  1  0
 27 26  1  0
 24 25  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  6
 30 31  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  1
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  6
 35 41  1  0
 36 42  1  0
 36 43  1  0
 36 44  1  6
 37 45  1  0
 38 46  1  6
 38 47  1  1
 39 48  1  0
 42 49  1  1
 43 50  2  0
 44 51  1  0
 46 52  1  0
 37 41  1  0
 38 42  1  0
 39 40  1  0
 45 50  1  0
 46 53  2  0
 52 54  1  0
 55 56  1  0
 49 56  1  0
 56 57  2  0
 58 59  1  0
 40 60  1  0
 59 61  2  0
 60 62  2  0
 62 63  1  0
 63 64  1  0
 61 62  1  0
 58 32  1  0
 58 40  2  0
  6 61  1  6
M  END
> <Source_Id>
C11626

> <Synonyms>
Vinblastine sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vinblastine sulfate

> <Canonical_Smiles>
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O

> <MMDid>
8532

> <Molecular_Formula>
C46H60N4O13S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.387762

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   16.3125  -14.9417    0.0000 V   0  7
   16.3083  -14.1167    0.0000 O   0  0
   15.4875  -14.9417    0.0000 O   0  0
   16.3083  -15.7667    0.0000 O   0  0
   17.1375  -14.9417    0.0000 O   0  0
  1  3  2  0
  1  2  2  0
  1  4  2  0
  1  5  2  0
M  CHG  1   1  -3
M  END
> <Source_Id>
C11627

> <Synonyms>
ortho-Vanadate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ortho-Vanadate

> <Canonical_Smiles>
O=[V-3](=O)(=O)=O

> <MMDid>
8533

> <Molecular_Formula>
O4V

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
113.9251758

$$$$

  SciTegic01210910582D

 12 10  0  0  0  0            999 V2000
   15.5292  -13.9018    0.0000 C   0  0
   14.8108  -14.3117    0.0000 C   0  0
   16.2510  -14.3117    0.0000 C   0  0
   15.5258  -13.0751    0.0000 C   0  0
   14.8108  -15.1454    0.0000 C   0  0
   16.2510  -15.1454    0.0000 C   0  0
   14.8073  -12.6652    0.0000 N   0  0
   16.2365  -12.6617    0.0000 N   0  0
   15.5292  -15.5656    0.0000 C   0  0
   15.5250  -16.3917    0.0000 N   0  0
   17.6958  -15.0458    0.0000 Cl  0  0
   17.6958  -16.0042    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C11628

> <Synonyms>
p-Aminobenzamidine dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Aminobenzamidine dihydrochloride

> <Canonical_Smiles>
Cl.Cl.NC(=N)c1ccc(N)cc1

> <MMDid>
8534

> <Molecular_Formula>
C7H11Cl2N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.03300242

$$$$

  SciTegic01210910582D

 35 34  0  0  1  0            999 V2000
   16.0401  -14.0778    0.0000 C   0  0  2  0  0  0
   16.7034  -13.6965    0.0000 C   0  0  2  0  0  0
   16.4042  -15.0418    0.0000 S   0  0
   15.3712  -13.6931    0.0000 C   0  0
   17.3730  -14.0813    0.0000 C   0  0
   16.7069  -12.9242    0.0000 O   0  0
   17.1737  -15.0384    0.0000 C   0  0
   14.7121  -14.0778    0.0000 C   0  0
   18.0425  -13.6965    0.0000 C   0  0
   17.5509  -15.7086    0.0000 C   0  0
   14.0426  -13.6931    0.0000 C   0  0
   18.7011  -14.0813    0.0000 C   0  0
   18.3204  -15.7086    0.0000 C   0  0
   17.1772  -16.3781    0.0000 N   0  0
   13.3730  -14.0744    0.0000 C   0  0
   19.3671  -13.7000    0.0000 C   0  0
   18.7080  -16.3747    0.0000 O   0  0
   18.7080  -15.0349    0.0000 O   0  0
   12.7069  -13.6897    0.0000 C   0  0
   20.0332  -14.0806    0.0000 O   0  0
   19.3671  -12.9070    0.0000 O   0  0
   11.9374  -13.6965    0.0000 C   0  0
   11.2817  -14.9839    0.0000 C   0  0
   11.8891  -16.2988    0.0000 C   0  0
   12.6621  -16.2954    0.0000 C   0  0
   13.3247  -15.9037    0.0000 C   0  0
   13.9977  -16.2885    0.0000 C   0  0
   14.6569  -15.8968    0.0000 C   0  0
   15.3299  -16.2781    0.0000 C   0  0
   15.3295  -17.0970    0.0000 C   0  0
   17.5850  -17.0672    0.0000 C   0  0
   17.1929  -17.7695    0.0000 C   0  0
   18.3892  -17.0623    0.0000 O   0  0
   14.6189  -17.5050    0.0000 O   0  0
   16.0395  -17.5058    0.0000 O   0  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 13 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
  1  2  1  0
 31 32  1  0
  1  3  1  6
 31 33  2  0
 30 34  2  0
  1  4  1  0
 30 35  1  0
M  END
> <Source_Id>
C11629

> <Synonyms>
omega-Carboxy-N-acetyl-LTE4
 (7E,9E,11Z,14Z)-(5S,6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa- 7,9,11,14-tetraen-1,20-dioate
 omega-COOH-LTE4NAc

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
omega-Carboxy-N-acetyl-LTE4

> <Canonical_Smiles>
CC(=O)NC(CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
8535

> <Molecular_Formula>
C25H37NO8S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.22399

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
    9.5043   -6.7290    0.0000 C   0  0
   10.1767   -7.2152    0.0000 C   0  0
    8.7905   -7.1428    0.0000 C   0  0
    9.7526   -5.9359    0.0000 N   0  0
   10.8526   -6.7221    0.0000 C   0  0
   10.1802   -8.0393    0.0000 C   0  0
    8.0767   -6.7324    0.0000 C   0  0
   10.5940   -5.9221    0.0000 C   0  0
   11.6388   -6.9738    0.0000 C   0  0
    7.4078   -7.2186    0.0000 C   0  0
    7.8733   -5.9152    0.0000 N   0  0
   11.0078   -5.2014    0.0000 C   0  0
    6.7319   -6.7255    0.0000 C   0  0
    7.4078   -8.0428    0.0000 C   0  0
    6.9940   -5.9324    0.0000 C   0  0
   10.5871   -4.4807    0.0000 C   0  0
    5.9457   -6.9773    0.0000 C   0  0
    6.6974   -8.4566    0.0000 C   0  0
    6.5767   -5.2049    0.0000 C   0  0
   10.8388   -3.6911    0.0000 C   0  0
    9.7526   -4.4807    0.0000 N   0  0
    6.6974   -9.2807    0.0000 C   0  0
    6.9974   -4.4876    0.0000 C   0  0  2  0  0  0
   10.1664   -3.2117    0.0000 C   0  0
   11.6216   -3.4324    0.0000 C   0  0
    9.5078   -3.6911    0.0000 C   0  0
    5.9836   -9.6945    0.0000 O   0  0
    7.4112   -9.6911    0.0000 O   0  0
    6.7457   -3.6980    0.0000 C   0  0
    7.8284   -4.4876    0.0000 N   0  0
   10.1664   -2.3842    0.0000 C   0  0
   12.2388   -3.9842    0.0000 C   0  0
    9.0319   -3.0842    0.0000 O   0  0
    7.4147   -3.2152    0.0000 C   0  0
    5.9664   -3.4359    0.0000 C   0  0
    8.0802   -3.6980    0.0000 C   0  0
    7.4181   -2.3876    0.0000 C   0  0
    8.5353   -3.0566    0.0000 O   0  0
    8.1353   -1.9807    0.0000 C   0  0
   10.8964   -8.4488    0.0000 C   0  0
   10.8999   -9.2738    0.0000 C   0  0
   11.6161   -9.6832    0.0000 O   0  0
   10.1872   -9.6893    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 18 22  1  0
 23 19  1  6
 20 24  2  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  1  0
 24 31  1  0
 25 32  2  0
 26 33  2  0
 29 34  2  0
 29 35  1  0
 30 36  1  0
 34 37  1  0
 36 38  2  0
 37 39  2  0
  5  8  2  0
 13 15  1  0
 24 26  1  0
 34 36  1  0
  6 40  1  0
  1  2  2  0
 40 41  1  0
  1  3  1  0
 41 42  2  0
  1  4  1  0
 41 43  1  0
  2  5  1  0
M  END
> <Source_Id>
C11630

> <Synonyms>
15,16-Dihydrobiliverdin
 15,16-Dihydrobiliverdin IXalpha

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15,16-Dihydrobiliverdin

> <Canonical_Smiles>
CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C(=C/c3[nH]c(\C=C\4/NC(=O)C(=C4C=C)C)c(C)c3CCC(=O)O)\C(=C2C)CCC(=O)O

> <MMDid>
8536

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    5.6898  -19.1486    0.0000 N   0  0
    4.9225  -18.9043    0.0000 C   0  0
    5.1703  -20.2711    0.0000 C   0  0  2  0  0  0
    6.1680  -18.5034    0.0000 C   0  0
    4.9225  -18.0915    0.0000 C   0  0
    4.2181  -19.3121    0.0000 N   0  0
    4.5182  -19.8040    0.0000 O   0  0
    4.9225  -21.0426    0.0000 C   0  0
    5.6932  -17.8404    0.0000 N   0  0
    4.2181  -17.6906    0.0000 C   0  0
    3.5240  -18.9043    0.0000 C   0  0
    3.8732  -20.2711    0.0000 C   0  0  1  0  0  0
    4.1133  -21.0426    0.0000 C   0  0  1  0  0  0
    5.3973  -21.6911    0.0000 O   0  0
    3.5240  -18.0915    0.0000 N   0  0
    4.2147  -16.8882    0.0000 O   0  0
    3.1128  -20.0199    0.0000 C   0  0
    3.6427  -21.6876    0.0000 O   0  0
    2.5125  -20.5574    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
C11631

> <Synonyms>
9-Riburonosylhypoxanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Riburonosylhypoxanthine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
8537

> <Molecular_Formula>
C10H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.065121

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   15.9474  -15.4239    0.0000 C   0  0
   16.3781  -16.0304    0.0000 C   0  0
   15.2320  -15.6431    0.0000 C   0  0
   16.2596  -14.7416    0.0000 C   0  0
   17.0598  -15.8705    0.0000 C   0  0  1  0  0  0
   15.9413  -16.6342    0.0000 N   0  0
   15.2328  -16.3922    0.0000 C   0  0
   14.5842  -15.2668    0.0000 C   0  0
   18.0811  -13.6369    0.0000 C   0  0
   17.0018  -14.6748    0.0000 C   0  0  1  0  0  0
   17.4367  -15.2813    0.0000 N   0  0
   17.6539  -16.2027    0.0000 C   0  0
   14.5842  -16.7726    0.0000 C   0  0
   13.9378  -15.6431    0.0000 C   0  0
   18.0819  -15.6093    0.0000 C   0  0  2  0  0  0
   18.4678  -15.1179    0.0000 C   0  0
   13.9378  -16.3922    0.0000 C   0  0
   19.0570  -15.4984    0.0000 C   0  0
   19.7897  -15.6561    0.0000 C   0  0
   20.0095  -16.3833    0.0000 C   0  0
   18.7542  -13.2416    0.0000 C   0  0
   19.4250  -13.6333    0.0000 O   0  0
   17.4083  -13.2416    0.0000 C   0  0
   18.7532  -12.4610    0.0000 O   0  0
   20.0996  -13.2482    0.0000 C   0  0
   16.7296  -13.6266    0.0000 O   0  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  9 21  1  0
  1  2  2  0
 21 22  1  0
  1  3  1  0
  9 23  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 21 24  2  0
  3  7  2  0
 22 25  1  0
  3  8  1  0
 23 26  2  0
M  END
> <Source_Id>
C11632

> <Synonyms>
Polyneuridine aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyneuridine aldehyde

> <Canonical_Smiles>
COC(=O)C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]5C[C@@H]1\C(=C/C)\CN25

> <MMDid>
8538

> <Molecular_Formula>
C21H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.163043

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.9974  -15.7572    0.0000 C   0  0
   16.4281  -16.3637    0.0000 C   0  0
   15.2862  -15.9764    0.0000 C   0  0
   16.3096  -15.0790    0.0000 C   0  0
   17.1057  -16.2038    0.0000 C   0  0  1  0  0  0
   15.9913  -16.9633    0.0000 N   0  0
   15.2870  -16.7213    0.0000 C   0  0
   14.6426  -15.6042    0.0000 C   0  0
   18.1186  -13.9827    0.0000 C   0  0  2  0  0  0
   17.0477  -15.0122    0.0000 C   0  0  1  0  0  0
   17.4784  -15.6187    0.0000 N   0  0
   17.6956  -16.5360    0.0000 C   0  0
   14.6426  -17.1017    0.0000 C   0  0
   13.9962  -15.9764    0.0000 C   0  0
   18.1194  -15.9426    0.0000 C   0  0  2  0  0  0
   18.5053  -15.4553    0.0000 C   0  0
   13.9962  -16.7213    0.0000 C   0  0
   19.0904  -15.8317    0.0000 C   0  0
   19.8189  -15.9894    0.0000 C   0  0
   20.0387  -16.7124    0.0000 C   0  0
   17.4500  -13.5874    0.0000 C   0  0
   16.7754  -13.9724    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  1  2  2  0
  1  3  1  0
  9 21  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
 21 22  2  0
M  END
> <Source_Id>
C11633

> <Synonyms>
16-Epivellosimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Epivellosimine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@@H]3C=O

> <MMDid>
8539

> <Molecular_Formula>
C19H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.157563

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.9974  -14.1947    0.0000 C   0  0
   16.4281  -14.8012    0.0000 C   0  0
   15.2862  -14.4139    0.0000 C   0  0
   16.3096  -13.5165    0.0000 C   0  0
   17.1056  -14.6413    0.0000 C   0  0  1  0  0  0
   15.9913  -15.4008    0.0000 N   0  0
   15.2870  -15.1588    0.0000 C   0  0
   14.6425  -14.0417    0.0000 C   0  0
   18.1186  -12.4202    0.0000 C   0  0  1  0  0  0
   17.0476  -13.4497    0.0000 C   0  0  1  0  0  0
   17.4784  -14.0562    0.0000 N   0  0
   17.6956  -14.9735    0.0000 C   0  0
   14.6425  -15.5392    0.0000 C   0  0
   13.9961  -14.4139    0.0000 C   0  0
   18.1194  -14.3801    0.0000 C   0  0  2  0  0  0
   18.5053  -13.8928    0.0000 C   0  0
   13.9961  -15.1588    0.0000 C   0  0
   19.0903  -14.2692    0.0000 C   0  0
   19.8189  -14.4269    0.0000 C   0  0
   20.0387  -15.1499    0.0000 C   0  0
   18.7917  -12.0249    0.0000 C   0  0
   19.4664  -12.4101    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  9 21  1  6
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 21 22  2  0
M  END
> <Source_Id>
C11634

> <Synonyms>
Vellosimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vellosimine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3C=O

> <MMDid>
8540

> <Molecular_Formula>
C19H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.157563

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.9974  -15.4447    0.0000 C   0  0
   16.4281  -16.0512    0.0000 C   0  0
   15.2862  -15.6639    0.0000 C   0  0
   16.3096  -14.7666    0.0000 C   0  0
   17.1056  -15.8913    0.0000 C   0  0  1  0  0  0
   15.9913  -16.6508    0.0000 N   0  0
   15.2870  -16.4088    0.0000 C   0  0
   14.6425  -15.2918    0.0000 C   0  0
   18.1186  -13.6702    0.0000 C   0  0
   17.0476  -14.6998    0.0000 C   0  0  1  0  0  0
   17.4784  -15.3063    0.0000 N   0  0
   17.6956  -16.2235    0.0000 C   0  0
   14.6425  -16.7892    0.0000 C   0  0
   13.9961  -15.6639    0.0000 C   0  0
   18.1194  -15.6301    0.0000 C   0  0  2  0  0  0
   18.5053  -15.1429    0.0000 C   0  0
   13.9961  -16.4088    0.0000 C   0  0
   19.0903  -15.5192    0.0000 C   0  0
   19.8189  -15.6769    0.0000 C   0  0
   20.0387  -16.3999    0.0000 C   0  0
   18.7917  -13.2749    0.0000 C   0  0
   19.4664  -13.6602    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  9 21  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 21 22  1  0
M  END
> <Source_Id>
C11635

> <Synonyms>
10-Deoxysarpagine
 Sarpagan-17-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Deoxysarpagine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1C3CO

> <MMDid>
8541

> <Molecular_Formula>
C19H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.173213

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   16.3466  -13.6057    0.0000 C   0  0  2  0  0  0
   16.3466  -12.7888    0.0000 C   0  0  1  0  0  0
   17.0448  -14.0211    0.0000 C   0  0  2  0  0  0
   15.5682  -13.8569    0.0000 C   0  0  2  0  0  0
   17.0448  -12.3872    0.0000 C   0  0
   15.5717  -12.5445    0.0000 C   0  0
   17.0303  -15.2431    0.0000 O   0  0
   17.7535  -13.6057    0.0000 O   0  0
   15.0970  -13.1939    0.0000 C   0  0
   15.3129  -14.6214    0.0000 C   0  0
   17.7535  -12.7888    0.0000 C   0  0
   17.0414  -11.5814    0.0000 C   0  0
   16.2872  -15.8641    0.0000 C   0  0  2  0  0  0
   17.7431  -11.1797    0.0000 O   0  0
   16.3397  -11.1832    0.0000 O   0  0
   15.5820  -15.4667    0.0000 O   0  0
   16.2872  -16.6741    0.0000 C   0  0  1  0  0  0
   14.8837  -15.8717    0.0000 C   0  0  1  0  0  0
   15.5820  -17.0792    0.0000 C   0  0  2  0  0  0
   16.9889  -17.0792    0.0000 O   0  0
   14.8837  -16.6741    0.0000 C   0  0  2  0  0  0
   14.1889  -15.4667    0.0000 C   0  0
   15.5820  -17.8858    0.0000 O   0  0
   14.1889  -17.0792    0.0000 O   0  0
   13.5749  -15.9828    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  2  0
  5 12  1  0
 13  7  1  1
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  6
 18 21  1  0
 18 22  1  1
 19 23  1  1
 21 24  1  6
 22 25  1  0
  6  9  1  0
  8 11  1  0
 19 21  1  0
M  END
> <Source_Id>
C11636

> <Synonyms>
7-Deoxyloganate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Deoxyloganate

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O

> <MMDid>
8542

> <Molecular_Formula>
C16H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.142035

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
    1.9084  -13.0833    0.0000 C   0  0
    1.9084  -13.8916    0.0000 C   0  0  2  0  0  0
    2.6121  -14.2958    0.0000 C   0  0
    2.6121  -12.6750    0.0000 C   0  0
    3.3116  -13.0833    0.0000 C   0  0  1  0  0  0
    3.3080  -13.8916    0.0000 C   0  0  2  0  0  0
    4.0041  -14.2988    0.0000 C   0  0
    4.7078  -13.8977    0.0000 C   0  0
    4.0111  -12.6780    0.0000 C   0  0  2  0  0  0
    4.7078  -13.0911    0.0000 C   0  0  2  0  0  0
    4.7213  -11.4746    0.0000 C   0  0  1  0  0  0
    4.0179  -11.8719    0.0000 C   0  0
    5.4139  -11.8835    0.0000 C   0  0  1  0  0  0
    5.4040  -12.6872    0.0000 C   0  0  1  0  0  0
    6.7998  -12.7044    0.0000 C   0  0
    6.8098  -11.9008    0.0000 C   0  0
    6.1168  -11.4903    0.0000 C   0  0  2  0  0  0
    6.1268  -10.6820    0.0000 C   0  0  1  0  0  0
    6.8250  -10.2875    0.0000 C   0  0
    7.5209  -10.7000    0.0000 C   0  0
    8.2250  -10.3083    0.0000 C   0  0
    8.9167  -10.7208    0.0000 O   0  0
    8.2362   -9.5000    0.0000 O   0  0
    5.4295  -10.2699    0.0000 C   0  0
    5.4084  -11.0750    0.0000 C   0  0
    4.7167  -10.6625    0.0000 O   0  0
    1.2084  -14.2916    0.0000 O   0  0
    3.3042  -12.2708    0.0000 C   0  0
  7  8  2  0
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 13  1  0
 14 15  1  1
 10  8  1  6
 17 18  1  0
  9  5  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 21 23  2  0
  9 10  1  0
 18 24  1  6
 10 14  1  0
 13 25  1  1
 13 11  1  0
 11 26  1  6
 11 12  1  0
  2 27  1  6
  9 12  1  1
  2  3  1  0
  5 28  1  1
  6  3  1  6
  5  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C11637
LMST04010220

> <Synonyms>
3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate
LMST04010220

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-5beta-chol-6-enoate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
8543

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
    3.1583  -13.1416    0.0000 N   0  0
    3.8770  -12.7291    0.0000 C   0  0
    3.8770  -11.9000    0.0000 C   0  0
    4.5914  -11.4833    0.0000 C   0  0
    3.1583  -11.4833    0.0000 O   0  0
    5.3101  -11.9000    0.0000 O   0  0
    6.1375  -11.8958    0.0000 P   0  0
    6.9667  -11.8958    0.0000 O   0  0
    6.1333  -12.7250    0.0000 O   0  0
    6.1333  -11.0666    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  7  9  1  0
  3  5  2  0
  7 10  2  0
M  END
> <Source_Id>
C11638
1-AMINO-PROPAN-2-ONE-3-PHOSPHATE

> <Synonyms>
3-Amino-2-oxopropyl phosphate
 1-Amino-3-(phosphohydroxy)propan-2-one
1-amino-propan-2-one-3-phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Amino-2-oxopropyl phosphate

> <Canonical_Smiles>
NCC(=O)COP(=O)(O)O

> <MMDid>
8544

> <Molecular_Formula>
C3H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.014011

$$$$

  SciTegic01210910582D

 42 44  0  0  1  0            999 V2000
    2.2040   -2.3931    0.0000 C   0  0
    2.2040   -1.5597    0.0000 O   0  0
    1.4815   -2.8101    0.0000 C   0  0
    2.9158   -2.7908    0.0000 O   0  0
    1.5549   -4.2064    0.0000 C   0  0
    2.2627   -4.6147    0.0000 O   0  0
    1.5549   -3.3897    0.0000 O   0  0
    0.8449   -4.6151    0.0000 C   0  0
    5.8116   -4.1211    0.0000 O   0  0
    5.1038   -4.6344    0.0000 C   0  0  2  0  0  0
    4.3956   -4.2133    0.0000 O   0  0
    5.0991   -5.4596    0.0000 C   0  0  1  0  0  0
    3.6800   -4.6262    0.0000 C   0  0  1  0  0  0
    4.3864   -5.8635    0.0000 C   0  0  2  0  0  0
    5.8049   -5.8653    0.0000 O   0  0
    3.6796   -5.4514    0.0000 C   0  0  2  0  0  0
    2.9773   -4.2180    0.0000 C   0  0
    4.3848   -6.6822    0.0000 O   0  0
    2.9681   -5.8559    0.0000 O   0  0
    6.5169   -6.2680    0.0000 C   0  0
    6.5181   -7.0868    0.0000 O   0  0
    7.2247   -5.8593    0.0000 C   0  0
    4.3872   -7.4977    0.0000 C   0  0
    3.6775   -7.9047    0.0000 O   0  0
    5.0905   -7.9044    0.0000 C   0  0
    2.2593   -6.2589    0.0000 C   0  0
    1.5583   -5.8486    0.0000 O   0  0
    2.2576   -7.0768    0.0000 C   0  0
    5.8044   -2.9564    0.0000 C   0  0  1  0  0  0
    5.0997   -2.5432    0.0000 C   0  0  1  0  0  0
    5.0997   -1.7281    0.0000 C   0  0  1  0  0  0
    4.3253   -2.7908    0.0000 C   0  0
    5.8044   -1.3226    0.0000 C   0  0
    4.3253   -1.4764    0.0000 C   0  0
    6.5134   -2.5467    0.0000 O   0  0
    3.8550   -2.1344    0.0000 C   0  0
    3.6247   -3.1998    0.0000 C   0  0
    6.5134   -1.7281    0.0000 C   0  0
    5.8044   -0.5042    0.0000 C   0  0
    6.5099   -0.0972    0.0000 O   0  0
    5.0997   -0.0945    0.0000 O   0  0
    7.2147   -0.5076    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  2  2  0
 12 15  1  6
 23 25  1  0
 13 16  1  0
 13 17  1  1
 26 19  1  0
 26 27  2  0
 14 18  1  1
 26 28  1  0
 16 19  1  6
 29  9  1  1
 14 16  1  0
 17  6  1  0
 10  9  1  1
 10 11  1  0
 10 12  1  0
 11 13  1  0
  5  8  1  0
  5  6  1  0
 20 15  1  0
 20 21  2  0
  5  7  2  0
 20 22  1  0
 12 14  1  0
 23 18  1  0
 23 24  2  0
 30 31  1  0
 30 29  1  0
 30 32  1  6
 31 33  1  0
 31 34  1  6
 29 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 37  4  1  0
 39 40  1  0
 39 41  2  0
 40 42  1  0
 34 36  1  0
 35 38  1  0
M  END
> <Source_Id>
C11639

> <Synonyms>
Geniposide pentaacetate
 Pentaacetyl geniposide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geniposide pentaacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]3[C@@H]1CC=C3COC(=O)C

> <MMDid>
8545

> <Molecular_Formula>
C27H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.189775

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
    6.9641   -5.3098    0.0000 O   0  0
    7.7791   -5.6850    0.0000 C   0  0  2  0  0  0
    7.7593   -6.5207    0.0000 O   0  0
    8.5111   -5.2790    0.0000 C   0  0  1  0  0  0
    8.4787   -6.9448    0.0000 C   0  0  1  0  0  0
    9.2190   -5.7127    0.0000 C   0  0  2  0  0  0
    8.5197   -4.4379    0.0000 O   0  0
    9.2064   -6.5428    0.0000 C   0  0  2  0  0  0
    8.4642   -7.7808    0.0000 C   0  0
    9.9510   -5.3031    0.0000 O   0  0
    9.9240   -6.9727    0.0000 O   0  0
    8.9515   -8.0791    0.0000 O   0  0
    6.2441   -9.0536    0.0000 O   0  0
    5.5288   -7.8016    0.0000 C   0  0  2  0  0  0
    5.5288   -6.9699    0.0000 C   0  0  1  0  0  0
    6.2461   -8.2231    0.0000 C   0  0  1  0  0  0
    4.7377   -8.0533    0.0000 C   0  0  2  0  0  0
    6.2461   -6.5560    0.0000 C   0  0
    4.7377   -6.7182    0.0000 C   0  0
    6.9676   -7.8051    0.0000 O   0  0
    4.2550   -7.3844    0.0000 C   0  0  2  0  0  0
    4.0163   -8.4748    0.0000 C   0  0
    6.9676   -6.9699    0.0000 C   0  0
    6.2461   -5.7209    0.0000 C   0  0
    3.2991   -8.0533    0.0000 O   0  0
    3.4175   -7.3836    0.0000 O   0  0
    6.9666   -9.4709    0.0000 C   0  0
    7.6932   -9.0493    0.0000 C   0  0
    6.9675  -10.3084    0.0000 O   0  0
    8.4164   -9.4693    0.0000 C   0  0
    9.1429   -9.0477    0.0000 C   0  0
    8.4173  -10.3068    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
 14 15  1  6
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  6
 16 20  1  0
 17 21  1  0
 17 22  1  1
 18 23  2  0
 18 24  1  0
 22 25  1  0
 24  1  1  0
 19 21  1  0
 20 23  1  0
 16 13  1  1
  5  8  1  0
 21 26  1  1
  5  9  1  1
 13 27  1  0
  6 10  1  1
 27 28  1  0
  8 11  1  6
 27 29  2  0
  6  8  1  0
 28 30  1  0
  9 12  1  0
 30 31  1  0
  2  1  1  1
 30 32  1  0
M  END
> <Source_Id>
C11640

> <Synonyms>
Patrinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patrinoside

> <Canonical_Smiles>
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3C[C@H](O)[C@H](CO)[C@@H]13

> <MMDid>
8546

> <Molecular_Formula>
C21H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.210115

$$$$

  SciTegic01210910582D

 58 66  0  0  1  0            999 V2000
    3.0754   -3.9826    0.0000 C   0  0  2  0  0  0
    3.7520   -3.5861    0.0000 C   0  0  2  0  0  0
    3.0789   -4.7626    0.0000 C   0  0  2  0  0  0
    1.7292   -3.9826    0.0000 C   0  0
    2.5747   -3.3371    0.0000 C   0  0
    4.4355   -3.9792    0.0000 C   0  0  2  0  0  0
    3.7451   -2.7957    0.0000 N   0  0
    3.7589   -5.1530    0.0000 C   0  0  2  0  0  0
    2.3988   -5.1530    0.0000 N   0  0
    1.7292   -4.7626    0.0000 C   0  0
    1.0533   -3.5964    0.0000 C   0  0
    2.9720   -2.7509    0.0000 C   0  0
    4.4424   -4.7661    0.0000 C   0  0  2  0  0  0
    5.1121   -3.5792    0.0000 C   0  0
    5.0914   -4.3592    0.0000 C   0  0
    4.4320   -2.3984    0.0000 C   0  0
    4.2941   -5.6875    0.0000 C   0  0
    2.0161   -5.8047    0.0000 C   0  0
    1.0533   -5.1565    0.0000 C   0  0
    0.3905   -3.9792    0.0000 C   0  0
    5.1017   -5.1454    0.0000 O   0  0
    5.1155   -2.7888    0.0000 C   0  0
    5.7534   -3.9758    0.0000 C   0  0
    4.2003   -6.4469    0.0000 O   0  0
    5.0355   -5.8599    0.0000 O   0  0
    0.3905   -4.7626    0.0000 C   0  0
   -1.5220   -2.1811    0.0000 C   0  0  2  0  0  0
    5.8638   -5.1385    0.0000 C   0  0
    3.5900   -6.8820    0.0000 C   0  0
   -0.2758   -5.1419    0.0000 O   0  0
   -2.1909   -1.7253    0.0000 C   0  0
   -0.7661   -1.7391    0.0000 C   0  0
   -1.7358   -2.9578    0.0000 C   0  0
    6.2439   -4.4661    0.0000 C   0  0
    6.2577   -5.7944    0.0000 O   0  0
   -0.9419   -4.7557    0.0000 C   0  0
   -2.1909   -0.9211    0.0000 C   0  0
   -2.8641   -2.1294    0.0000 N   0  0
   -0.7661   -0.9694    0.0000 C   0  0  2  0  0  0
   -2.5951   -3.2302    0.0000 O   0  0
   -1.2385   -3.5758    0.0000 O   0  0
   -3.5751   -0.9211    0.0000 C   0  0
   -2.6262   -0.2659    0.0000 C   0  0
   -3.5751   -1.7253    0.0000 C   0  0
   -1.4419   -0.6039    0.0000 C   0  0
   -0.0758   -0.4832    0.0000 C   0  0
   -3.1124   -4.0792    0.0000 C   0  0
   -4.2586   -0.5246    0.0000 C   0  0
   -2.1634    0.3245    0.0000 C   0  0
   -4.2586   -2.1294    0.0000 C   0  0
   -1.4419    0.1383    0.0000 N   0  0
   -0.0930    0.2003    0.0000 C   0  0
   -4.9042   -0.9211    0.0000 C   0  0
   -4.9042   -1.7253    0.0000 C   0  0
   -0.7695    0.5865    0.0000 C   0  0
    0.6199    0.6226    0.0000 C   0  0
    1.3442    0.2200    0.0000 C   0  0
    3.5542   -5.9000    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  8 17  1  6
  9 18  1  0
 10 19  1  0
 11 20  2  0
 13 21  1  1
 14 22  2  0
 15 23  1  0
 17 24  1  0
 17 25  2  0
 19 26  2  0
 27 20  1  6
 21 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 27 33  1  1
 28 34  1  0
 28 35  2  0
 30 36  1  0
 31 37  2  0
 31 38  1  0
 32 39  1  0
 33 40  1  0
 33 41  2  0
 37 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  6
 39 46  1  0
 40 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 51 45  1  6
 46 52  2  0
 48 53  2  0
 50 54  2  0
 51 55  1  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 22  1  0
 20 26  1  0
 42 44  2  0
 49 51  1  0
 52 55  1  0
 53 54  1  0
 52 56  1  0
  1  2  1  0
 56 57  1  0
  1  3  1  0
  8 58  1  1
M  END
> <Source_Id>
C11641

> <Synonyms>
3',4'-Anhydrovinblastine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',4'-Anhydrovinblastine

> <Canonical_Smiles>
CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1

> <MMDid>
8547

> <Molecular_Formula>
C46H56N4O8

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.409816

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    0.4666   -0.8207    0.0000 C   0  0  2  0  0  0
    1.1668   -0.4137    0.0000 C   0  0  2  0  0  0
    0.4700   -1.6251    0.0000 C   0  0
   -0.9188   -0.8207    0.0000 C   0  0
   -0.0446   -0.1591    0.0000 C   0  0
    1.8706   -0.8172    0.0000 C   0  0  2  0  0  0
    1.1599    0.4012    0.0000 N   0  0
    1.1737   -2.0294    0.0000 C   0  0
   -0.2261   -2.0294    0.0000 N   0  0
   -0.9188   -1.6251    0.0000 C   0  0
   -1.6149   -0.4240    0.0000 C   0  0
    0.3624    0.4501    0.0000 C   0  0
    1.8775   -1.6286    0.0000 C   0  0
    2.5736   -0.4068    0.0000 C   0  0
    2.5529   -1.2112    0.0000 C   0  0
    1.8671    0.8124    0.0000 C   0  0
   -1.6149   -2.0329    0.0000 C   0  0
   -2.3007   -0.8207    0.0000 C   0  0
    2.5770    0.4081    0.0000 C   0  0
    3.2387   -0.8138    0.0000 C   0  0
   -2.3007   -1.6251    0.0000 C   0  0
    1.1709   -2.8458    0.0000 C   0  0
    1.8834   -3.2500    0.0000 O   0  0
    0.4584   -3.2500    0.0000 O   0  0
    1.8792   -4.0708    0.0000 C   0  0
    2.5535   -2.0362    0.0000 O   0  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  2  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 15 26  1  0
M  END
> <Source_Id>
C11642

> <Synonyms>
19-Hydroxytabersonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Hydroxytabersonine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5CC=C[C@](C1)(C(C)O)[C@@H]45

> <MMDid>
8548

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    2.2124   -1.6123    0.0000 C   0  0  2  0  0  0
    2.9126   -1.2053    0.0000 C   0  0  2  0  0  0
    2.2158   -2.4167    0.0000 C   0  0
    0.8270   -1.6123    0.0000 C   0  0
    1.7012   -0.9507    0.0000 C   0  0
    3.6164   -1.6088    0.0000 C   0  0  2  0  0  0
    2.9057   -0.3904    0.0000 N   0  0
    2.9195   -2.8210    0.0000 C   0  0
    1.5197   -2.8210    0.0000 N   0  0
    0.8270   -2.4167    0.0000 C   0  0
    0.1309   -1.2156    0.0000 C   0  0
    2.1082   -0.3415    0.0000 C   0  0
    3.6233   -2.4202    0.0000 C   0  0
    4.3194   -1.1984    0.0000 C   0  0
    4.2987   -2.0028    0.0000 C   0  0
    3.6129    0.0208    0.0000 C   0  0
    0.1309   -2.8245    0.0000 C   0  0
   -0.5549   -1.6123    0.0000 C   0  0
    4.3228   -0.3835    0.0000 C   0  0
    4.9845   -1.6054    0.0000 C   0  0
   -0.5549   -2.4167    0.0000 C   0  0
    2.9167   -3.6374    0.0000 C   0  0
    3.6292   -4.0416    0.0000 O   0  0
    2.2042   -4.0416    0.0000 O   0  0
    3.6250   -4.8624    0.0000 C   0  0
   -1.2720   -2.8246    0.0000 O   0  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  2  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 21 26  1  0
M  END
> <Source_Id>
C11643

> <Synonyms>
16-Hydroxytabersonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Hydroxytabersonine

> <Canonical_Smiles>
CC[C@@]12CC(=C3Nc4cc(O)ccc4[C@@]35CCN(CC=C1)[C@@H]25)C(=O)OC

> <MMDid>
8549

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    3.1738   -4.8356    0.0000 O   0  0
    2.4660   -5.3531    0.0000 C   0  0  2  0  0  0
    1.7620   -4.9361    0.0000 O   0  0
    2.4613   -6.1699    0.0000 C   0  0  1  0  0  0
    1.0547   -5.3449    0.0000 C   0  0  1  0  0  0
    1.7528   -6.5697    0.0000 C   0  0  2  0  0  0
    3.1754   -6.5798    0.0000 O   0  0
    1.0502   -6.1617    0.0000 C   0  0  2  0  0  0
    0.3479   -4.9325    0.0000 C   0  0
    1.7512   -7.3883    0.0000 O   0  0
    0.3387   -6.5662    0.0000 O   0  0
   -0.3556   -5.3382    0.0000 O   0  0
    2.4471   -3.4881    0.0000 C   0  0  2  0  0  0
    2.4540   -2.6731    0.0000 C   0  0  1  0  0  0
    3.1671   -3.8935    0.0000 C   0  0  1  0  0  0
    1.6734   -3.7322    0.0000 C   0  0  1  0  0  0
    3.1671   -2.2599    0.0000 C   0  0
    1.6803   -2.4185    0.0000 C   0  0
    2.4471   -1.8580    0.0000 O   0  0
    3.8650   -3.4916    0.0000 O   0  0
    1.1990   -3.0681    0.0000 C   0  0  2  0  0  0
    1.2129   -4.4947    0.0000 C   0  0
    0.7997   -3.9927    0.0000 O   0  0
    3.8650   -2.6731    0.0000 C   0  0
    3.1671   -1.4448    0.0000 C   0  0
    3.8684   -1.0394    0.0000 O   0  0
    2.4505   -1.0394    0.0000 O   0  0
    4.5732   -1.4448    0.0000 C   0  0
    0.3740   -3.0609    0.0000 O   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 16 22  1  6
 16 23  1  1
 17 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 18 21  1  0
 20 24  1  0
 15  1  1  1
 21 29  1  1
M  END
> <Source_Id>
C11644

> <Synonyms>
Lamiide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lamiide

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@@H](O)C[C@]13O

> <MMDid>
8550

> <Molecular_Formula>
C17H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.14243

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    0.5827   -4.3688    0.0000 C   0  0
    1.4864   -4.3691    0.0000 O   0  0
    0.1327   -3.5881    0.0000 O   0  0
    0.1310   -5.1485    0.0000 C   0  0
    3.8363   -5.2064    0.0000 O   0  0
    3.1368   -5.7197    0.0000 C   0  0  2  0  0  0
    2.4370   -5.3069    0.0000 O   0  0
    3.1321   -6.5282    0.0000 C   0  0  1  0  0  0
    1.7380   -5.7115    0.0000 C   0  0  1  0  0  0
    2.4278   -6.9238    0.0000 C   0  0  2  0  0  0
    3.8379   -6.9339    0.0000 O   0  0
    1.7335   -6.5200    0.0000 C   0  0  2  0  0  0
    1.0396   -5.3033    0.0000 C   0  0
    2.4262   -7.7341    0.0000 O   0  0
    1.0304   -6.9203    0.0000 O   0  0
    0.3402   -5.7048    0.0000 O   0  0
    3.1179   -3.8714    0.0000 C   0  0  2  0  0  0
    3.1248   -3.0647    0.0000 C   0  0  1  0  0  0
    3.8296   -4.2726    0.0000 C   0  0  1  0  0  0
    2.3526   -4.1155    0.0000 C   0  0  2  0  0  0
    3.8296   -2.6557    0.0000 C   0  0
    2.3595   -2.8143    0.0000 C   0  0  1  0  0  0
    3.1179   -2.2580    0.0000 O   0  0
    4.5192   -3.8749    0.0000 O   0  0
    1.8823   -3.4556    0.0000 C   0  0
    1.8962   -4.8697    0.0000 C   0  0
    4.5192   -3.0647    0.0000 C   0  0
    3.8296   -1.8489    0.0000 C   0  0
    2.1097   -2.0364    0.0000 O   0  0
  1  4  1  0
  1  2  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
  9 13  1  1
 10 14  1  1
 12 15  1  6
 10 12  1  0
 13 16  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
 17 18  1  6
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 18 23  1  1
 19 24  1  0
 20 25  1  0
 20 26  1  6
 20  2  1  1
 21 27  2  0
 21 28  1  0
 22 25  1  0
 24 27  1  0
 19  5  1  1
  1  3  2  0
 22 29  1  1
M  END
> <Source_Id>
C11645
LMPR0102070018

> <Synonyms>
Lamioside
LMPR0102070018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lamioside

> <Canonical_Smiles>
CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C

> <MMDid>
8551

> <Molecular_Formula>
C18H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.163165

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
   13.0494  -13.8753    0.0000 C   0  0
   13.7739  -14.2919    0.0000 O   0  0
   13.0494  -13.0419    0.0000 O   0  0
   12.3269  -14.2923    0.0000 C   0  0
   17.3436  -13.7900    0.0000 O   0  0
   16.6233  -14.3116    0.0000 C   0  0  2  0  0  0
   15.9151  -13.8947    0.0000 O   0  0
   16.6186  -15.1367    0.0000 C   0  0  1  0  0  0
   15.1994  -14.3034    0.0000 C   0  0  1  0  0  0
   15.9059  -15.5449    0.0000 C   0  0  2  0  0  0
   17.3452  -15.5550    0.0000 O   0  0
   15.1949  -15.1285    0.0000 C   0  0  2  0  0  0
   14.4885  -13.8911    0.0000 C   0  0
   15.9043  -16.3719    0.0000 O   0  0
   14.4793  -15.5414    0.0000 O   0  0
   18.0698  -15.9619    0.0000 C   0  0
   18.0710  -16.7931    0.0000 O   0  0
   18.7858  -15.5489    0.0000 C   0  0
   15.9067  -17.1999    0.0000 C   0  0
   15.1886  -17.6068    0.0000 O   0  0
   16.6183  -17.6107    0.0000 C   0  0
   13.7580  -15.9485    0.0000 C   0  0
   13.0444  -15.5340    0.0000 O   0  0
   13.7521  -16.7747    0.0000 C   0  0
   17.3614  -12.6377    0.0000 C   0  0  1  0  0  0
   16.6632  -12.2266    0.0000 C   0  0  1  0  0  0
   16.6632  -11.4138    0.0000 C   0  0  1  0  0  0
   15.8891  -12.4777    0.0000 C   0  0  2  0  0  0
   17.3614  -11.0123    0.0000 C   0  0
   15.8926  -11.1696    0.0000 C   0  0
   18.0659  -12.2266    0.0000 O   0  0
   15.4219  -11.8147    0.0000 C   0  0
   15.6420  -13.2380    0.0000 C   0  0
   18.0659  -11.4138    0.0000 C   0  0
   17.3580  -10.2063    0.0000 C   0  0
   18.0555   -9.8130    0.0000 O   0  0
   16.6563   -9.8165    0.0000 O   0  0
   18.7497  -10.2063    0.0000 C   0  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 19 14  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 30 32  1  0
 31 34  1  0
M  END
> <Source_Id>
C11646
LMPR0102070019

> <Synonyms>
Deoxyloganin tetraacetate
LMPR0102070019

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyloganin tetraacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)CC[C@H]13

> <MMDid>
8552

> <Molecular_Formula>
C25H34O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.199945

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
   13.0504  -15.4208    0.0000 C   0  0
   13.7750  -15.8375    0.0000 O   0  0
   13.0504  -14.5875    0.0000 O   0  0
   12.3279  -15.8379    0.0000 C   0  0
   17.3446  -15.3397    0.0000 O   0  0
   16.6243  -15.8614    0.0000 C   0  0  2  0  0  0
   15.9162  -15.4444    0.0000 O   0  0
   16.6196  -16.6866    0.0000 C   0  0  1  0  0  0
   15.2006  -15.8532    0.0000 C   0  0  1  0  0  0
   15.9070  -17.0947    0.0000 C   0  0  2  0  0  0
   17.3462  -17.1048    0.0000 O   0  0
   15.1961  -16.6784    0.0000 C   0  0  2  0  0  0
   14.4895  -15.4408    0.0000 C   0  0
   15.9054  -17.9216    0.0000 O   0  0
   14.4803  -17.0912    0.0000 O   0  0
   18.0709  -17.5116    0.0000 C   0  0
   18.0721  -18.3428    0.0000 O   0  0
   18.7869  -17.0988    0.0000 C   0  0
   15.9078  -18.7497    0.0000 C   0  0
   15.1897  -19.1567    0.0000 O   0  0
   16.6194  -19.1605    0.0000 C   0  0
   13.7590  -17.4983    0.0000 C   0  0
   13.0455  -17.0839    0.0000 O   0  0
   13.7532  -18.3245    0.0000 C   0  0
   17.3500  -14.2209    0.0000 C   0  0  1  0  0  0
   16.6507  -13.8057    0.0000 C   0  0  1  0  0  0
   16.6507  -12.9929    0.0000 C   0  0  1  0  0  0
   15.8766  -14.0568    0.0000 C   0  0  2  0  0  0
   17.3489  -12.5914    0.0000 C   0  0
   15.8801  -12.7487    0.0000 C   0  0
   18.0535  -13.8057    0.0000 O   0  0
   15.4095  -13.3938    0.0000 C   0  0
   15.6296  -14.8172    0.0000 C   0  0
   18.0535  -12.9929    0.0000 C   0  0
   17.3455  -11.7855    0.0000 C   0  0
   18.0431  -11.3921    0.0000 O   0  0
   16.6438  -11.3956    0.0000 O   0  0
 19 14  1  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
 30 32  1  0
 31 34  1  0
M  END
> <Source_Id>
C11647

> <Synonyms>
Deoxyloganic acid tetraacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyloganic acid tetraacetate

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)OC=C2C(=O)O

> <MMDid>
8553

> <Molecular_Formula>
C24H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.184295

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    1.8108   -1.6786    0.0000 O   0  0
    0.9802   -2.3075    0.0000 C   0  0  2  0  0  0
    0.2747   -1.8928    0.0000 O   0  0
    0.9758   -3.1302    0.0000 C   0  0  1  0  0  0
   -0.4423   -2.2991    0.0000 C   0  0  1  0  0  0
    0.2600   -3.5347    0.0000 C   0  0  2  0  0  0
    1.6843   -3.5465    0.0000 O   0  0
   -0.4496   -3.1201    0.0000 C   0  0  2  0  0  0
   -1.1477   -1.8845    0.0000 C   0  0
    0.2557   -4.3574    0.0000 O   0  0
   -1.1624   -3.5264    0.0000 O   0  0
   -1.8567   -2.2878    0.0000 O   0  0
    1.1039   -0.4474    0.0000 C   0  0  2  0  0  0
    1.1039    0.3718    0.0000 C   0  0  1  0  0  0
    1.8128   -0.8606    0.0000 C   0  0  1  0  0  0
    0.3253   -0.6950    0.0000 C   0  0  1  0  0  0
    1.8128    0.7815    0.0000 C   0  0
    0.3253    0.6235    0.0000 C   0  0
    2.5218   -0.4509    0.0000 O   0  0
   -0.1491   -0.0344    0.0000 C   0  0
    2.5218    0.3718    0.0000 C   0  0
    1.8128    1.6041    0.0000 C   0  0
    2.5183    2.0069    0.0000 O   0  0
    1.1039    2.0138    0.0000 O   0  0
    3.2272    1.6007    0.0000 C   0  0
   -0.3917   -1.1000    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 18 20  1  0
 19 21  1  0
 15  1  1  1
 16 26  1  6
M  END
> <Source_Id>
C11648
LMPR0102070020

> <Synonyms>
8-Epideoxyloganin
LMPR0102070020

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-Epideoxyloganin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H](C)CC[C@H]13

> <MMDid>
8554

> <Molecular_Formula>
C17H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.157685

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    1.8733   -2.2619    0.0000 O   0  0
    1.0427   -2.8908    0.0000 C   0  0  2  0  0  0
    0.3372   -2.4761    0.0000 O   0  0
    1.0383   -3.7135    0.0000 C   0  0  1  0  0  0
   -0.3798   -2.8824    0.0000 C   0  0  1  0  0  0
    0.3225   -4.1180    0.0000 C   0  0  2  0  0  0
    1.7468   -4.1298    0.0000 O   0  0
   -0.3871   -3.7034    0.0000 C   0  0  2  0  0  0
   -1.0852   -2.4678    0.0000 C   0  0
    0.3182   -4.9407    0.0000 O   0  0
   -1.0999   -4.1097    0.0000 O   0  0
   -1.7942   -2.8711    0.0000 O   0  0
    1.1664   -1.0307    0.0000 C   0  0  2  0  0  0
    1.1664   -0.2115    0.0000 C   0  0  1  0  0  0
    1.8753   -1.4439    0.0000 C   0  0  1  0  0  0
    0.3878   -1.2783    0.0000 C   0  0  1  0  0  0
    1.8753    0.1982    0.0000 C   0  0
    0.3878    0.0402    0.0000 C   0  0
    2.5843   -1.0342    0.0000 O   0  0
   -0.0866   -0.6177    0.0000 C   0  0
    2.5843   -0.2115    0.0000 C   0  0
    1.8753    1.0208    0.0000 C   0  0
    2.5808    1.4236    0.0000 O   0  0
    1.1664    1.4305    0.0000 O   0  0
   -0.3292   -1.6833    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 18 20  1  0
 19 21  1  0
 15  1  1  1
 16 25  1  6
M  END
> <Source_Id>
C11649

> <Synonyms>
8-Epideoxyloganic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Epideoxyloganic acid

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O

> <MMDid>
8555

> <Molecular_Formula>
C16H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.142035

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
   13.0549  -14.5897    0.0000 C   0  0
   13.7794  -15.0064    0.0000 O   0  0
   13.0549  -13.7564    0.0000 O   0  0
   12.3282  -15.0068    0.0000 C   0  0
   17.3449  -14.5086    0.0000 O   0  0
   16.6288  -15.0344    0.0000 C   0  0  2  0  0  0
   15.9206  -14.6133    0.0000 O   0  0
   16.6241  -15.8596    0.0000 C   0  0  1  0  0  0
   15.2050  -15.0262    0.0000 C   0  0  1  0  0  0
   15.9114  -16.2635    0.0000 C   0  0  2  0  0  0
   17.3465  -16.2736    0.0000 O   0  0
   15.2005  -15.8514    0.0000 C   0  0  2  0  0  0
   14.4940  -14.6097    0.0000 C   0  0
   15.9098  -17.0905    0.0000 O   0  0
   14.4848  -16.2600    0.0000 O   0  0
   18.0711  -16.6847    0.0000 C   0  0
   18.0723  -17.5159    0.0000 O   0  0
   18.7913  -16.2676    0.0000 C   0  0
   15.9122  -17.9186    0.0000 C   0  0
   15.1942  -18.3297    0.0000 O   0  0
   16.6239  -18.3336    0.0000 C   0  0
   13.7634  -16.6714    0.0000 C   0  0
   13.0500  -16.2527    0.0000 O   0  0
   13.7576  -17.4976    0.0000 C   0  0
   17.3377  -13.6189    0.0000 C   0  0  1  0  0  0
   16.6331  -13.2057    0.0000 C   0  0  1  0  0  0
   16.6331  -12.3906    0.0000 C   0  0  1  0  0  0
   15.8586  -13.4575    0.0000 C   0  0  1  0  0  0
   17.3377  -11.9851    0.0000 C   0  0
   15.8586  -12.1431    0.0000 C   0  0
   18.0468  -13.2092    0.0000 O   0  0
   15.3884  -12.7969    0.0000 C   0  0
   18.0468  -12.3906    0.0000 C   0  0
   17.3377  -11.1667    0.0000 C   0  0
   18.0433  -10.7639    0.0000 O   0  0
   16.6331  -10.7570    0.0000 O   0  0
   18.7480  -11.1701    0.0000 C   0  0
   15.1500  -13.8583    0.0000 C   0  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 29 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 30 32  1  0
 31 33  1  0
 19 14  1  0
 28 38  1  6
M  END
> <Source_Id>
C11650
LMPR0102070021

> <Synonyms>
8-Epideoxyloganin tetraacetate
LMPR0102070021

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-Epideoxyloganin tetraacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@H](C)CC[C@H]13

> <MMDid>
8556

> <Molecular_Formula>
C25H34O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.199945

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
    6.5488   -6.5814    0.0000 O   0  0
    5.8179   -5.2256    0.0000 C   0  0  2  0  0  0
    5.8248   -4.4064    0.0000 C   0  0  1  0  0  0
    6.5421   -5.6352    0.0000 C   0  0  1  0  0  0
    5.0400   -5.4739    0.0000 C   0  0  1  0  0  0
    6.5421   -3.9932    0.0000 C   0  0
    5.0469   -4.1518    0.0000 C   0  0
    7.2441   -5.2291    0.0000 O   0  0
    4.5656   -4.8056    0.0000 C   0  0
    7.2441   -4.4064    0.0000 C   0  0
    6.5421   -3.1740    0.0000 C   0  0
    4.7786   -6.2605    0.0000 C   0  0
  2  3  1  6
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7  9  1  0
  8 10  1  0
  4  1  1  1
  5 12  1  6
M  END
> <Source_Id>
C11651
LMPR0102070022

> <Synonyms>
8-Epiiridodial
LMPR0102070022

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-Epiiridodial

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C

> <MMDid>
8557

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    1.6233   -1.2619    0.0000 O   0  0
    0.7927   -1.8908    0.0000 C   0  0  2  0  0  0
    0.0872   -1.4761    0.0000 O   0  0
    0.7883   -2.7135    0.0000 C   0  0  1  0  0  0
   -0.6298   -1.8824    0.0000 C   0  0  1  0  0  0
    0.0725   -3.1180    0.0000 C   0  0  2  0  0  0
    1.4968   -3.1298    0.0000 O   0  0
   -0.6371   -2.7034    0.0000 C   0  0  2  0  0  0
   -1.3352   -1.4678    0.0000 C   0  0
    0.0682   -3.9407    0.0000 O   0  0
   -1.3499   -3.1097    0.0000 O   0  0
   -2.0442   -1.8711    0.0000 O   0  0
    0.9164   -0.0307    0.0000 C   0  0  2  0  0  0
    0.9164    0.7885    0.0000 C   0  0  1  0  0  0
    1.6253   -0.4439    0.0000 C   0  0  1  0  0  0
    0.1378   -0.2783    0.0000 C   0  0  1  0  0  0
    1.6253    1.1982    0.0000 C   0  0
    0.1378    1.0402    0.0000 C   0  0
    2.3343   -0.0342    0.0000 O   0  0
   -0.3366    0.3823    0.0000 C   0  0
   -0.5711   -0.6914    0.0000 C   0  0
    2.3343    0.7885    0.0000 C   0  0
    1.6253    2.0208    0.0000 C   0  0
    0.9164    2.4305    0.0000 O   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  2  0
 17 23  1  0
 23 24  2  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
M  END
> <Source_Id>
C11652
LMPR0102070023

> <Synonyms>
8-Epiiridotrial glucoside
 Boschnaloside
LMPR0102070023

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-Epiiridotrial glucoside

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C=O

> <MMDid>
8558

> <Molecular_Formula>
C16H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.14712

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    1.2483   -2.6369    0.0000 O   0  0
    0.4177   -3.2658    0.0000 C   0  0  2  0  0  0
   -0.2878   -2.8511    0.0000 O   0  0
    0.4133   -4.0885    0.0000 C   0  0  1  0  0  0
   -1.0048   -3.2574    0.0000 C   0  0  1  0  0  0
   -0.3025   -4.4930    0.0000 C   0  0  2  0  0  0
    1.1218   -4.5048    0.0000 O   0  0
   -1.0121   -4.0784    0.0000 C   0  0  2  0  0  0
   -1.7102   -2.8428    0.0000 C   0  0
   -0.3068   -5.3157    0.0000 O   0  0
   -1.7249   -4.4847    0.0000 O   0  0
   -2.4192   -3.2461    0.0000 O   0  0
    0.5414   -1.4057    0.0000 C   0  0  2  0  0  0
    0.5414   -0.5865    0.0000 C   0  0  1  0  0  0
    1.2503   -1.8189    0.0000 C   0  0  1  0  0  0
   -0.2372   -1.6533    0.0000 C   0  0  2  0  0  0
    1.2503   -0.1768    0.0000 C   0  0
   -0.2372   -0.3348    0.0000 C   0  0
    1.9593   -1.4092    0.0000 O   0  0
   -0.7116   -0.9927    0.0000 C   0  0
    1.9593   -0.5865    0.0000 C   0  0
    1.2503    0.6458    0.0000 C   0  0
    0.5414    1.0555    0.0000 O   0  0
   -0.9542   -2.0583    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 22 23  2  0
 18 20  1  0
 19 21  1  0
 15  1  1  1
 16 24  1  1
M  END
> <Source_Id>
C11653
LMPR0102070024

> <Synonyms>
Iridotrial glucoside
LMPR0102070024

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Iridotrial glucoside

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C=O

> <MMDid>
8559

> <Molecular_Formula>
C16H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.14712

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   -0.5059   -2.0536    0.0000 O   0  0
   -1.3365   -2.6825    0.0000 C   0  0  2  0  0  0
   -2.0420   -2.2678    0.0000 O   0  0
   -1.3409   -3.5052    0.0000 C   0  0  1  0  0  0
   -2.7590   -2.6741    0.0000 C   0  0  1  0  0  0
   -2.0567   -3.9097    0.0000 C   0  0  2  0  0  0
   -0.6324   -3.9215    0.0000 O   0  0
   -2.7663   -3.4951    0.0000 C   0  0  2  0  0  0
   -3.4644   -2.2595    0.0000 C   0  0
   -2.0610   -4.7324    0.0000 O   0  0
   -3.4791   -3.9014    0.0000 O   0  0
   -4.1734   -2.6628    0.0000 O   0  0
   -1.2128   -0.8224    0.0000 C   0  0  2  0  0  0
   -1.2128   -0.0032    0.0000 C   0  0  1  0  0  0
   -0.5039   -1.2356    0.0000 C   0  0  1  0  0  0
   -1.9914   -1.0700    0.0000 C   0  0
   -0.5039    0.4065    0.0000 C   0  0
   -1.9914    0.2485    0.0000 C   0  0
    0.2051   -0.8259    0.0000 O   0  0
   -2.4658   -0.4094    0.0000 C   0  0
   -2.7003   -1.4831    0.0000 C   0  0
    0.2051   -0.0032    0.0000 C   0  0
   -0.5039    1.2291    0.0000 C   0  0
   -3.4092   -1.0700    0.0000 O   0  0
   -1.2128    1.6388    0.0000 O   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 21 24  1  0
 23 25  2  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
M  END
> <Source_Id>
C11654

> <Synonyms>
Tarennoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tarennoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@H]3CC=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8560

> <Molecular_Formula>
C16H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.126385

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
    3.8319   -4.0507    0.0000 C   0  0
    3.8319   -3.2048    0.0000 O   0  0
    3.0969   -4.4760    0.0000 C   0  0
    4.5562   -4.4568    0.0000 O   0  0
    5.2734   -4.8699    0.0000 C   0  0
    5.9862   -4.4534    0.0000 C   0  0
    3.1141   -5.8689    0.0000 C   0  0
    3.8345   -6.2856    0.0000 O   0  0
    3.1141   -5.0398    0.0000 O   0  0
    2.3958   -6.2859    0.0000 C   0  0
    7.3958   -5.7794    0.0000 O   0  0
    6.6880   -6.3053    0.0000 C   0  0  2  0  0  0
    5.9841   -5.8841    0.0000 O   0  0
    6.6833   -7.1263    0.0000 C   0  0  1  0  0  0
    5.2684   -6.2971    0.0000 C   0  0  1  0  0  0
    5.9749   -7.5261    0.0000 C   0  0  2  0  0  0
    7.3974   -7.5362    0.0000 O   0  0
    5.2639   -7.1181    0.0000 C   0  0  2  0  0  0
    4.5616   -5.8805    0.0000 C   0  0
    5.9733   -8.3488    0.0000 O   0  0
    4.5524   -7.5226    0.0000 O   0  0
    8.1221   -7.9471    0.0000 C   0  0
    8.1233   -8.7742    0.0000 O   0  0
    8.8339   -7.5302    0.0000 C   0  0
    5.9756   -9.1728    0.0000 C   0  0
    5.2576   -9.5839    0.0000 O   0  0
    6.6831   -9.5878    0.0000 C   0  0
    3.8311   -7.9338    0.0000 C   0  0
    3.1217   -7.5153    0.0000 O   0  0
    3.8252   -8.7559    0.0000 C   0  0
    7.4210   -4.5961    0.0000 C   0  0  1  0  0  0
    6.7440   -4.2059    0.0000 C   0  0  1  0  0  0
    6.7440   -3.4109    0.0000 C   0  0  2  0  0  0
    5.9897   -3.1641    0.0000 C   0  0  2  0  0  0
    7.4210   -3.0130    0.0000 C   0  0
    8.1071   -4.2059    0.0000 O   0  0
    5.5126   -3.8012    0.0000 C   0  0
    6.1916   -2.3890    0.0000 O   0  0
    7.2128   -2.2457    0.0000 C   0  0
    8.1071   -3.4143    0.0000 C   0  0
    7.6513   -1.5837    0.0000 O   0  0
  1  3  1  0
  6  5  1  0
  5  4  1  0
  1  4  1  0
  1  2  2  0
 25 20  1  0
 25 26  2  0
 25 27  1  0
  7  8  1  0
 14 16  1  0
 28 21  1  0
 28 29  2  0
 14 17  1  6
 28 30  1  0
 15 18  1  0
 15 19  1  1
 16 20  1  1
 18 21  1  6
 16 18  1  0
 19  8  1  0
 12 11  1  1
 12 13  1  0
 12 14  1  0
 13 15  1  0
  7  9  2  0
 22 17  1  0
 22 23  2  0
  7 10  1  0
 22 24  1  0
 32 33  1  0
 32 31  1  0
 32  6  1  6
 33 34  1  0
 33 35  1  6
 31 36  1  0
  6 37  2  0
 34 38  1  6
 35 39  1  0
 35 40  2  0
 39 41  2  0
 34 37  1  0
 36 40  1  0
 38 39  1  0
 31 11  1  1
M  END
> <Source_Id>
C11655

> <Synonyms>
Asperuloside tetraacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asperuloside tetraacetate

> <Canonical_Smiles>
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@@H](OC3=O)C=C(COC(=O)C)[C@@H]24)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C

> <MMDid>
8561

> <Molecular_Formula>
C26H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.158475

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    2.8774  -10.4827    0.0000 O   0  0
    2.0468  -11.1116    0.0000 C   0  0  2  0  0  0
    1.3413  -10.6969    0.0000 O   0  0
    2.0424  -11.9343    0.0000 C   0  0  1  0  0  0
    0.6243  -11.1032    0.0000 C   0  0  1  0  0  0
    1.3266  -12.3388    0.0000 C   0  0  2  0  0  0
    2.7509  -12.3506    0.0000 O   0  0
    0.6170  -11.9242    0.0000 C   0  0  2  0  0  0
   -0.0811  -10.6886    0.0000 C   0  0
    1.3223  -13.1615    0.0000 O   0  0
   -0.0958  -12.3305    0.0000 O   0  0
   -0.7901  -11.0919    0.0000 O   0  0
    2.1705   -9.2515    0.0000 C   0  0  2  0  0  0
    2.1705   -8.4323    0.0000 C   0  0  1  0  0  0
    2.8794   -9.6647    0.0000 C   0  0  1  0  0  0
    1.3919   -9.4991    0.0000 C   0  0  1  0  0  0
    2.8794   -8.0226    0.0000 C   0  0
    1.3919   -8.1806    0.0000 C   0  0
    3.5884   -9.2550    0.0000 O   0  0
    0.9175   -8.8385    0.0000 C   0  0
    0.6830   -9.9122    0.0000 C   0  0
    3.5884   -8.4323    0.0000 C   0  0
    2.8794   -7.2000    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  2  0
 17 23  1  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
M  END
> <Source_Id>
C11656
LMPR0102070025

> <Synonyms>
8-Epiiridodial glucoside
LMPR0102070025

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-Epiiridodial glucoside

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C

> <MMDid>
8562

> <Molecular_Formula>
C16H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.167855

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   13.0549  -13.9272    0.0000 C   0  0
   13.7794  -14.3439    0.0000 O   0  0
   13.0549  -13.0939    0.0000 O   0  0
   12.3281  -14.3442    0.0000 C   0  0
   17.3449  -13.8503    0.0000 O   0  0
   16.6288  -14.3720    0.0000 C   0  0  2  0  0  0
   15.9206  -13.9508    0.0000 O   0  0
   16.6241  -15.1971    0.0000 C   0  0  1  0  0  0
   15.2050  -14.3638    0.0000 C   0  0  1  0  0  0
   15.9114  -15.6011    0.0000 C   0  0  2  0  0  0
   17.3465  -15.6112    0.0000 O   0  0
   15.2005  -15.1889    0.0000 C   0  0  2  0  0  0
   14.4940  -13.9472    0.0000 C   0  0
   15.9098  -16.4280    0.0000 O   0  0
   14.4848  -15.5976    0.0000 O   0  0
   18.0711  -16.0221    0.0000 C   0  0
   18.0723  -16.8534    0.0000 O   0  0
   18.7913  -15.6051    0.0000 C   0  0
   15.9122  -17.2561    0.0000 C   0  0
   15.1941  -17.6672    0.0000 O   0  0
   16.6238  -17.6711    0.0000 C   0  0
   13.7635  -16.0088    0.0000 C   0  0
   13.0499  -15.5902    0.0000 O   0  0
   13.7576  -16.8351    0.0000 C   0  0
   17.3378  -12.9564    0.0000 C   0  0  1  0  0  0
   16.6330  -12.5432    0.0000 C   0  0  1  0  0  0
   16.6330  -11.7282    0.0000 C   0  0  1  0  0  0
   15.8586  -12.7866    0.0000 C   0  0  2  0  0  0
   17.3378  -11.3227    0.0000 C   0  0
   15.8586  -11.4807    0.0000 C   0  0
   18.0468  -12.5467    0.0000 O   0  0
   15.3884  -12.1343    0.0000 C   0  0
   18.0468  -11.7282    0.0000 C   0  0
   17.3378  -10.5042    0.0000 C   0  0
   15.1500  -13.1916    0.0000 C   0  0
  8 10  1  0
 19 14  1  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 29 33  2  0
 29 34  1  0
 30 32  1  0
 31 33  1  0
 16 18  1  0
 28 35  1  1
M  END
> <Source_Id>
C11657
LMPR0102070026

> <Synonyms>
Iridodial glucoside tetraacetate
LMPR0102070026

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Iridodial glucoside tetraacetate

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)OC=C2C

> <MMDid>
8563

> <Molecular_Formula>
C24H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.210115

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   13.0546  -13.5125    0.0000 C   0  0
   13.7792  -13.9291    0.0000 O   0  0
   13.0546  -12.6791    0.0000 O   0  0
   12.3279  -13.9295    0.0000 C   0  0
   17.3446  -13.4356    0.0000 O   0  0
   16.6285  -13.9572    0.0000 C   0  0  2  0  0  0
   15.9204  -13.5361    0.0000 O   0  0
   16.6238  -14.7824    0.0000 C   0  0  1  0  0  0
   15.2047  -13.9490    0.0000 C   0  0  1  0  0  0
   15.9112  -15.1863    0.0000 C   0  0  2  0  0  0
   17.3462  -15.1964    0.0000 O   0  0
   15.2002  -14.7742    0.0000 C   0  0  2  0  0  0
   14.4938  -13.5325    0.0000 C   0  0
   15.9096  -16.0133    0.0000 O   0  0
   14.4846  -15.1828    0.0000 O   0  0
   18.0709  -15.6074    0.0000 C   0  0
   18.0721  -16.4387    0.0000 O   0  0
   18.7910  -15.1904    0.0000 C   0  0
   15.9120  -16.8413    0.0000 C   0  0
   15.1938  -17.2525    0.0000 O   0  0
   16.6235  -17.2564    0.0000 C   0  0
   13.7632  -15.5941    0.0000 C   0  0
   13.0496  -15.1755    0.0000 O   0  0
   13.7573  -16.4204    0.0000 C   0  0
   17.3375  -12.5417    0.0000 C   0  0  1  0  0  0
   16.6330  -12.1266    0.0000 C   0  0  1  0  0  0
   16.6330  -11.3115    0.0000 C   0  0  1  0  0  0
   15.8586  -12.3700    0.0000 C   0  0  1  0  0  0
   17.3378  -10.9060    0.0000 C   0  0
   15.8586  -11.0640    0.0000 C   0  0
   18.0467  -12.1301    0.0000 O   0  0
   15.3883  -11.7177    0.0000 C   0  0
   15.1580  -12.7830    0.0000 C   0  0
   18.0467  -11.3115    0.0000 C   0  0
   17.3378  -10.0875    0.0000 C   0  0
  8 10  1  0
 19 14  1  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  1  6
 29 34  2  0
 29 35  1  0
 30 32  1  0
 31 34  1  0
M  END
> <Source_Id>
C11658
LMPR0102070027

> <Synonyms>
8-Epiiridodial glucoside tetraacetate
LMPR0102070027

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-Epiiridodial glucoside tetraacetate

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)OC=C2C

> <MMDid>
8564

> <Molecular_Formula>
C24H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.210115

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
    4.7316   -5.1827    0.0000 O   0  0
    3.9010   -5.8116    0.0000 C   0  0  2  0  0  0
    3.1955   -5.3969    0.0000 O   0  0
    3.8966   -6.6343    0.0000 C   0  0  1  0  0  0
    2.4785   -5.8032    0.0000 C   0  0  1  0  0  0
    3.1808   -7.0388    0.0000 C   0  0  2  0  0  0
    4.6051   -7.0506    0.0000 O   0  0
    2.4712   -6.6242    0.0000 C   0  0  2  0  0  0
    1.7731   -5.3886    0.0000 C   0  0
    3.1765   -7.8615    0.0000 O   0  0
    1.7584   -7.0305    0.0000 O   0  0
    1.0641   -5.7919    0.0000 O   0  0
    4.0247   -3.9515    0.0000 C   0  0  2  0  0  0
    4.0247   -3.1323    0.0000 C   0  0  1  0  0  0
    4.7336   -4.3647    0.0000 C   0  0  1  0  0  0
    3.2461   -4.1991    0.0000 C   0  0  2  0  0  0
    4.7336   -2.7226    0.0000 C   0  0
    3.2461   -2.8806    0.0000 C   0  0
    5.4426   -3.9550    0.0000 O   0  0
    2.7717   -3.5385    0.0000 C   0  0  2  0  0  0
    5.4426   -3.1323    0.0000 C   0  0
    4.7336   -1.9000    0.0000 C   0  0
    1.8283   -4.1991    0.0000 O   0  0
    5.4391   -1.4972    0.0000 O   0  0
    4.0247   -1.4903    0.0000 O   0  0
    6.1480   -1.9034    0.0000 C   0  0
    1.9467   -3.5377    0.0000 O   0  0
    2.5292   -4.6042    0.0000 C   0  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 28 23  1  0
 22 24  1  0
 22 25  2  0
 24 26  1  0
 18 20  1  0
 19 21  1  0
 15  1  1  1
 20 27  1  1
  4  6  1  0
 16 28  1  1
M  END
> <Source_Id>
C11659
LMPR0102070028

> <Synonyms>
10-Hydroxyloganin
LMPR0102070028

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
10-Hydroxyloganin

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](CO)[C@@H](O)C[C@H]13

> <MMDid>
8565

> <Molecular_Formula>
C17H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.147515

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
    3.6066   -5.9744    0.0000 O   0  0
    2.7760   -6.6033    0.0000 C   0  0  2  0  0  0
    2.0705   -6.1886    0.0000 O   0  0
    2.7716   -7.4260    0.0000 C   0  0  1  0  0  0
    1.3535   -6.5949    0.0000 C   0  0  1  0  0  0
    2.0558   -7.8305    0.0000 C   0  0  2  0  0  0
    3.4801   -7.8423    0.0000 O   0  0
    1.3462   -7.4159    0.0000 C   0  0  2  0  0  0
    0.6481   -6.1803    0.0000 C   0  0
    2.0515   -8.6532    0.0000 O   0  0
    0.6334   -7.8222    0.0000 O   0  0
   -0.0609   -6.5836    0.0000 O   0  0
    3.6086   -5.1564    0.0000 C   0  0  2  0  0  0
    3.6086   -3.5143    0.0000 C   0  0
    4.3176   -4.7467    0.0000 O   0  0
    4.3176   -3.9240    0.0000 C   0  0
    3.6086   -2.6917    0.0000 C   0  0
    4.3141   -2.2889    0.0000 O   0  0
    2.8997   -2.2820    0.0000 O   0  0
    5.0230   -2.6951    0.0000 C   0  0
    2.9039   -4.7449    0.0000 C   0  0  1  0  0  0
    2.8997   -3.9240    0.0000 C   0  0  2  0  0  0
    2.1867   -3.5172    0.0000 C   0  0
    1.4779   -3.9313    0.0000 C   0  0  3  0  0  0
    1.4822   -4.7522    0.0000 O   0  0
    2.1952   -5.1590    0.0000 C   0  0  1  0  0  0
    1.4750   -5.5667    0.0000 C   0  0
    0.7613   -3.5225    0.0000 O   0  0
    0.7640   -5.1481    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 21 13  1  6
 22 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 15 16  1  0
 13  1  1  1
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  8 11  1  6
 26 27  1  6
  6  8  1  0
 24 28  1  4
  9 12  1  0
 27 29  1  0
M  END
> <Source_Id>
C11660

> <Synonyms>
10-Hydroxymorroniside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Hydroxymorroniside

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H](CO)OC(O)C[C@H]13

> <MMDid>
8566

> <Molecular_Formula>
C17H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.14243

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    5.8941  -12.6077    0.0000 O   0  0
    5.0635  -13.2366    0.0000 C   0  0  2  0  0  0
    4.3580  -12.8219    0.0000 O   0  0
    5.0591  -14.0593    0.0000 C   0  0  1  0  0  0
    3.6410  -13.2282    0.0000 C   0  0  1  0  0  0
    4.3433  -14.4638    0.0000 C   0  0  2  0  0  0
    5.7676  -14.4756    0.0000 O   0  0
    3.6337  -14.0492    0.0000 C   0  0  2  0  0  0
    2.9356  -12.8136    0.0000 C   0  0
    4.3390  -15.2865    0.0000 O   0  0
    2.9209  -14.4555    0.0000 O   0  0
    2.2266  -13.2169    0.0000 O   0  0
    5.1872  -11.3765    0.0000 C   0  0  2  0  0  0
    5.1872  -10.5573    0.0000 C   0  0  1  0  0  0
    5.8961  -11.7897    0.0000 C   0  0  1  0  0  0
    4.4086  -11.6241    0.0000 C   0  0  2  0  0  0
    5.8961  -10.1476    0.0000 C   0  0
    4.4086  -10.3056    0.0000 C   0  0
    6.6051  -11.3800    0.0000 O   0  0
    3.9342  -10.9635    0.0000 C   0  0  1  0  0  0
    3.6997  -12.0372    0.0000 C   0  0
    6.6051  -10.5573    0.0000 C   0  0
    5.8961   -9.3250    0.0000 C   0  0
    6.6016   -8.9222    0.0000 O   0  0
    5.1872   -8.9153    0.0000 O   0  0
    3.1092  -10.9627    0.0000 O   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  2  0
 17 23  1  0
 23 24  1  0
 23 25  2  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
 20 26  1  6
M  END
> <Source_Id>
C11661

> <Synonyms>
7-Epiloganic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Epiloganic acid

> <Canonical_Smiles>
C[C@H]1[C@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O

> <MMDid>
8567

> <Molecular_Formula>
C16H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.13695

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   13.0463  -14.5750    0.0000 C   0  0
   13.7750  -14.9959    0.0000 O   0  0
   13.0463  -13.7375    0.0000 O   0  0
   12.3196  -14.9962    0.0000 C   0  0
   17.3572  -14.4980    0.0000 O   0  0
   16.6327  -15.0239    0.0000 C   0  0  2  0  0  0
   15.9203  -14.5985    0.0000 O   0  0
   16.6280  -15.8532    0.0000 C   0  0  1  0  0  0
   15.2047  -15.0198    0.0000 C   0  0  1  0  0  0
   15.9111  -16.2572    0.0000 C   0  0  2  0  0  0
   17.3588  -16.2673    0.0000 O   0  0
   15.2002  -15.8492    0.0000 C   0  0  2  0  0  0
   14.4896  -14.5949    0.0000 C   0  0
   15.9095  -17.0882    0.0000 O   0  0
   14.4804  -16.2537    0.0000 O   0  0
   18.0875  -16.6824    0.0000 C   0  0
   18.0887  -17.5179    0.0000 O   0  0
   18.8077  -16.2612    0.0000 C   0  0
   15.9119  -17.9206    0.0000 C   0  0
   15.1939  -18.3358    0.0000 O   0  0
   16.6278  -18.3397    0.0000 C   0  0
   13.7548  -16.6733    0.0000 C   0  0
   13.0372  -16.2463    0.0000 O   0  0
   13.7490  -17.4996    0.0000 C   0  0
   17.3500  -13.6000    0.0000 C   0  0  1  0  0  0
   16.6466  -13.1808    0.0000 C   0  0  1  0  0  0
   16.6466  -12.3637    0.0000 C   0  0  1  0  0  0
   15.8682  -13.4319    0.0000 C   0  0  2  0  0  0
   17.3490  -11.9622    0.0000 C   0  0
   15.8717  -12.1195    0.0000 C   0  0
   18.0576  -13.1808    0.0000 O   0  0
   15.4011  -12.7689    0.0000 C   0  0  1  0  0  0
   18.0576  -12.3637    0.0000 C   0  0
   17.3456  -11.1522    0.0000 C   0  0
   18.0472  -10.7547    0.0000 O   0  0
   16.6397  -10.7582    0.0000 O   0  0
   18.7455  -11.1522    0.0000 C   0  0
   14.5762  -12.7634    0.0000 O   0  0
   15.4542  -14.1458    0.0000 C   0  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 29 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 30 32  1  0
 31 33  1  0
 19 14  1  0
 32 38  1  6
 19 20  2  0
 28 39  1  1
M  END
> <Source_Id>
C11662
LMPR0102070029

> <Synonyms>
7-Epiloganin tetraacetate
LMPR0102070029

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7-Epiloganin tetraacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)[C@H](O)C[C@H]13

> <MMDid>
8568

> <Molecular_Formula>
C25H34O14

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.19486

$$$$

  SciTegic01210910582D

 42 44  0  0  1  0            999 V2000
   14.2638  -11.2811    0.0000 C   0  0
   14.6760  -10.5693    0.0000 O   0  0
   13.4259  -11.2768    0.0000 C   0  0
   14.6792  -11.9792    0.0000 O   0  0
   13.1494  -13.7419    0.0000 C   0  0
   13.8781  -14.1627    0.0000 O   0  0
   13.1494  -12.9044    0.0000 O   0  0
   12.4227  -14.1631    0.0000 C   0  0
   17.4602  -13.6650    0.0000 O   0  0
   16.7358  -14.1908    0.0000 C   0  0  2  0  0  0
   16.0235  -13.7655    0.0000 O   0  0
   16.7311  -15.0200    0.0000 C   0  0  1  0  0  0
   15.3079  -14.1868    0.0000 C   0  0  1  0  0  0
   16.0143  -15.4240    0.0000 C   0  0  2  0  0  0
   17.4618  -15.4341    0.0000 O   0  0
   15.3034  -15.0160    0.0000 C   0  0  2  0  0  0
   14.5927  -13.7619    0.0000 C   0  0
   16.0127  -16.2552    0.0000 O   0  0
   14.5835  -15.4205    0.0000 O   0  0
   18.1907  -15.8493    0.0000 C   0  0
   18.1919  -16.6847    0.0000 O   0  0
   18.9108  -15.4281    0.0000 C   0  0
   16.0151  -17.0874    0.0000 C   0  0
   15.2970  -17.5026    0.0000 O   0  0
   16.7308  -17.5065    0.0000 C   0  0
   13.8580  -15.8401    0.0000 C   0  0
   13.1403  -15.4132    0.0000 O   0  0
   13.8521  -16.6664    0.0000 C   0  0
   17.4531  -12.7668    0.0000 C   0  0  1  0  0  0
   16.7507  -12.3516    0.0000 C   0  0  1  0  0  0
   16.7507  -11.5346    0.0000 C   0  0  1  0  0  0
   15.9725  -12.6026    0.0000 C   0  0  2  0  0  0
   17.4531  -11.1331    0.0000 C   0  0
   15.9760  -11.2904    0.0000 C   0  0
   18.1619  -12.3516    0.0000 O   0  0
   15.5054  -11.9397    0.0000 C   0  0  2  0  0  0
   18.1619  -11.5346    0.0000 C   0  0
   17.4497  -10.3229    0.0000 C   0  0
   18.1515   -9.9255    0.0000 O   0  0
   16.7438   -9.9290    0.0000 O   0  0
   18.8497  -10.3229    0.0000 C   0  0
   15.5584  -13.3166    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  2  2  0
 12 15  1  6
 23 25  1  0
 13 16  1  0
 13 17  1  1
 26 19  1  0
 26 27  2  0
 14 18  1  1
 26 28  1  0
 16 19  1  6
 29  9  1  1
 14 16  1  0
 17  6  1  0
 10  9  1  1
 10 11  1  0
 10 12  1  0
 11 13  1  0
  5  8  1  0
  5  6  1  0
 20 15  1  0
 20 21  2  0
  5  7  2  0
 20 22  1  0
 12 14  1  0
 30 31  1  6
 30 29  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 29 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 34 36  1  0
 35 37  1  0
 23 18  1  0
 36  4  1  1
 23 24  2  0
 32 42  1  1
M  END
> <Source_Id>
C11663
LMPR0102070030

> <Synonyms>
Loganin pentaacetate
LMPR0102070030

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Loganin pentaacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)[C@H](C[C@H]13)OC(=O)C

> <MMDid>
8569

> <Molecular_Formula>
C27H36O15

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.205425

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
   13.0494  -15.3002    0.0000 C   0  0
   13.7781  -15.7211    0.0000 O   0  0
   13.0494  -14.4628    0.0000 O   0  0
   12.3227  -15.7215    0.0000 C   0  0
   17.3519  -15.2233    0.0000 O   0  0
   16.6358  -15.7491    0.0000 C   0  0  2  0  0  0
   15.9234  -15.3238    0.0000 O   0  0
   16.6311  -16.5784    0.0000 C   0  0  1  0  0  0
   15.1995  -15.7409    0.0000 C   0  0  1  0  0  0
   15.9142  -16.9824    0.0000 C   0  0  2  0  0  0
   17.3535  -16.9925    0.0000 O   0  0
   15.1950  -16.5702    0.0000 C   0  0  2  0  0  0
   14.4843  -15.3202    0.0000 C   0  0
   15.9126  -17.8135    0.0000 O   0  0
   14.4751  -16.9789    0.0000 O   0  0
   18.0823  -17.4077    0.0000 C   0  0
   18.0835  -18.2430    0.0000 O   0  0
   18.8067  -16.9864    0.0000 C   0  0
   15.9150  -18.6458    0.0000 C   0  0
   15.1886  -19.0610    0.0000 O   0  0
   16.6308  -19.0649    0.0000 C   0  0
   13.7538  -17.3943    0.0000 C   0  0
   13.0361  -16.9715    0.0000 O   0  0
   13.7480  -18.2247    0.0000 C   0  0
   17.3448  -14.3252    0.0000 C   0  0  1  0  0  0
   16.6507  -13.9099    0.0000 C   0  0  1  0  0  0
   16.6507  -13.0929    0.0000 C   0  0  1  0  0  0
   15.8724  -14.1610    0.0000 C   0  0
   17.3448  -12.6914    0.0000 C   0  0
   15.8759  -12.8487    0.0000 C   0  0
   18.0576  -13.9099    0.0000 O   0  0
   15.4011  -13.4981    0.0000 C   0  0
   15.4254  -14.8464    0.0000 C   0  0
   18.0576  -13.0929    0.0000 C   0  0
   17.3414  -11.8813    0.0000 C   0  0
   18.0472  -11.4838    0.0000 O   0  0
   16.6438  -11.4873    0.0000 O   0  0
   18.7456  -11.8813    0.0000 C   0  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 19 14  1  0
 26 27  1  0
 26 25  1  0
 26 28  1  6
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  2  0
 28 33  1  0
 29 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 30 32  1  0
 31 34  1  0
M  END
> <Source_Id>
C11664

> <Synonyms>
10-Deoxygeniposide tetraacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Deoxygeniposide tetraacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]3[C@@H]1CC=C3C

> <MMDid>
8570

> <Molecular_Formula>
C25H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.184295

$$$$

  SciTegic01210910582D

 38 40  0  0  1  0            999 V2000
   13.0379  -14.5792    0.0000 C   0  0
   13.7667  -15.0000    0.0000 O   0  0
   13.0379  -13.7417    0.0000 O   0  0
   12.3112  -15.0004    0.0000 C   0  0
   17.3529  -14.4981    0.0000 O   0  0
   16.6285  -15.0239    0.0000 C   0  0  2  0  0  0
   15.9162  -14.5986    0.0000 O   0  0
   16.6238  -15.8532    0.0000 C   0  0  1  0  0  0
   15.2006  -15.0199    0.0000 C   0  0  1  0  0  0
   15.9070  -16.2572    0.0000 C   0  0  2  0  0  0
   17.3545  -16.2673    0.0000 O   0  0
   15.1961  -15.8491    0.0000 C   0  0  2  0  0  0
   14.4854  -14.5950    0.0000 C   0  0
   15.9054  -17.0883    0.0000 O   0  0
   14.4762  -16.2537    0.0000 O   0  0
   18.0834  -16.6824    0.0000 C   0  0
   18.0846  -17.5178    0.0000 O   0  0
   18.8035  -16.2613    0.0000 C   0  0
   15.9078  -17.9205    0.0000 C   0  0
   15.1897  -18.3358    0.0000 O   0  0
   16.6235  -18.3397    0.0000 C   0  0
   13.7507  -16.6733    0.0000 C   0  0
   13.0330  -16.2464    0.0000 O   0  0
   13.7448  -17.4995    0.0000 C   0  0
   17.3458  -13.6000    0.0000 C   0  0  1  0  0  0
   16.6424  -13.1849    0.0000 C   0  0  1  0  0  0
   16.6424  -12.3679    0.0000 C   0  0  1  0  0  0
   15.8641  -13.4361    0.0000 C   0  0
   17.3447  -11.9664    0.0000 C   0  0
   15.8676  -12.1237    0.0000 C   0  0
   18.0535  -13.1849    0.0000 O   0  0
   15.3970  -12.7730    0.0000 C   0  0
   15.3421  -14.1214    0.0000 C   0  0
   18.0535  -12.3679    0.0000 C   0  0
   17.3413  -11.1564    0.0000 C   0  0
   18.0431  -10.7588    0.0000 O   0  0
   16.6355  -10.7623    0.0000 O   0  0
   18.7414  -11.1564    0.0000 C   0  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 19 14  1  0
 26 27  1  0
 26 25  1  0
 26 28  1  6
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  2  0
 29 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 30 32  1  0
 31 34  1  0
M  END
> <Source_Id>
C11665

> <Synonyms>
7-Deoxygardoside metyl ester tetraacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Deoxygardoside metyl ester tetraacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]3[C@@H]1CCC3=C

> <MMDid>
8571

> <Molecular_Formula>
C25H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.184295

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
    2.3452   -7.4919    0.0000 C   0  0
    3.0739   -7.9085    0.0000 O   0  0
    2.3452   -6.6544    0.0000 O   0  0
    1.6185   -7.9089    0.0000 C   0  0
    6.6602   -7.4108    0.0000 O   0  0
    5.9400   -7.9324    0.0000 C   0  0  2  0  0  0
    5.2276   -7.5113    0.0000 O   0  0
    5.9353   -8.7618    0.0000 C   0  0  1  0  0  0
    4.5078   -7.9242    0.0000 C   0  0  1  0  0  0
    5.2184   -9.1699    0.0000 C   0  0  2  0  0  0
    6.6618   -9.1800    0.0000 O   0  0
    4.5033   -8.7536    0.0000 C   0  0  2  0  0  0
    3.7927   -7.5077    0.0000 C   0  0
    5.2168  -10.0010    0.0000 O   0  0
    3.7835   -9.1664    0.0000 O   0  0
    7.3906   -9.5910    0.0000 C   0  0
    7.3918  -10.4264    0.0000 O   0  0
    8.1108   -9.1740    0.0000 C   0  0
    5.2192  -10.8332    0.0000 C   0  0
    4.4970  -11.2444    0.0000 O   0  0
    5.9350  -11.2483    0.0000 C   0  0
    3.0538   -9.5776    0.0000 C   0  0
    2.3402   -9.1591    0.0000 O   0  0
    3.0480  -10.4080    0.0000 C   0  0
    6.6531   -6.5128    0.0000 C   0  0  1  0  0  0
    5.9549   -6.0974    0.0000 C   0  0  1  0  0  0
    5.9549   -5.2804    0.0000 C   0  0  1  0  0  0
    5.1766   -6.3444    0.0000 C   0  0  2  0  0  0
    6.6531   -4.8789    0.0000 C   0  0
    5.1801   -5.0362    0.0000 C   0  0
    7.3618   -6.0974    0.0000 O   0  0
    4.7011   -5.6855    0.0000 C   0  0
    4.5629   -6.9506    0.0000 C   0  0
    7.3618   -5.2804    0.0000 C   0  0
    6.6497   -4.0689    0.0000 C   0  0
    7.3514   -3.6713    0.0000 O   0  0
    8.0591   -4.0841    0.0000 C   0  0
    8.7720   -3.6802    0.0000 C   0  0
    8.0540   -4.9049    0.0000 O   0  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  2  0
 29 35  1  0
 35 36  1  0
 30 32  1  0
 31 34  1  0
  8 10  1  0
 19 14  1  0
 19 20  2  0
 36 37  1  0
  8 11  1  6
 37 38  1  0
 19 21  1  0
 37 39  2  0
M  END
> <Source_Id>
C11666
LMPR0102070031

> <Synonyms>
11-Hydroxyiridodial glucoside pentaacetate
LMPR0102070031

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11-Hydroxyiridodial glucoside pentaacetate

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)OC=C2COC(=O)C

> <MMDid>
8572

> <Molecular_Formula>
C26H36O13

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.215595

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
    1.2285   -5.2002    0.0000 C   0  0
    1.9573   -5.6210    0.0000 O   0  0
    1.2285   -4.3627    0.0000 O   0  0
    0.5018   -5.6214    0.0000 C   0  0
    5.5435   -5.1191    0.0000 O   0  0
    4.8233   -5.6449    0.0000 C   0  0  2  0  0  0
    4.1110   -5.2196    0.0000 O   0  0
    4.8186   -6.4701    0.0000 C   0  0  1  0  0  0
    3.3911   -5.6367    0.0000 C   0  0  1  0  0  0
    4.1018   -6.8782    0.0000 C   0  0  2  0  0  0
    5.5451   -6.8883    0.0000 O   0  0
    3.3866   -6.4661    0.0000 C   0  0  2  0  0  0
    2.6718   -5.2160    0.0000 C   0  0
    4.1002   -7.7093    0.0000 O   0  0
    2.6626   -6.8747    0.0000 O   0  0
    6.2740   -7.2993    0.0000 C   0  0
    6.2752   -8.1348    0.0000 O   0  0
    6.9941   -6.8823    0.0000 C   0  0
    4.1026   -8.5416    0.0000 C   0  0
    3.3803   -8.9527    0.0000 O   0  0
    4.8183   -8.9566    0.0000 C   0  0
    1.9371   -7.2901    0.0000 C   0  0
    1.2236   -6.8674    0.0000 O   0  0
    1.9313   -8.1205    0.0000 C   0  0
    5.5364   -4.2211    0.0000 C   0  0  1  0  0  0
    4.8382   -3.8058    0.0000 C   0  0  1  0  0  0
    4.8382   -2.9887    0.0000 C   0  0  1  0  0  0
    4.0600   -4.0527    0.0000 C   0  0  1  0  0  0
    5.5364   -2.5872    0.0000 C   0  0
    4.0635   -2.7445    0.0000 C   0  0
    6.2452   -3.8058    0.0000 O   0  0
    3.5845   -3.3939    0.0000 C   0  0
    3.4462   -4.6589    0.0000 C   0  0
    6.2452   -2.9887    0.0000 C   0  0
    5.5330   -1.7772    0.0000 C   0  0
    6.2348   -1.3797    0.0000 O   0  0
    6.9425   -1.7924    0.0000 C   0  0
    7.6553   -1.3886    0.0000 C   0  0
    6.9373   -2.6133    0.0000 O   0  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  1  6
 29 34  2  0
 29 35  1  0
 35 36  1  0
 30 32  1  0
 31 34  1  0
  8 10  1  0
 19 14  1  0
 19 20  2  0
 36 37  1  0
  8 11  1  6
 37 38  1  0
 19 21  1  0
 37 39  2  0
M  END
> <Source_Id>
C11667
LMPR0102070032

> <Synonyms>
8-epi-11-Hydroxyiridodial glucoside pentaacetate
LMPR0102070032

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-epi-11-Hydroxyiridodial glucoside pentaacetate

> <Canonical_Smiles>
C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)OC=C2COC(=O)C

> <MMDid>
8573

> <Molecular_Formula>
C26H36O13

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.215595

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   13.0453  -13.7419    0.0000 C   0  0
   13.7739  -14.1628    0.0000 O   0  0
   13.0453  -12.9044    0.0000 O   0  0
   12.3185  -14.1631    0.0000 C   0  0
   17.3561  -13.6649    0.0000 O   0  0
   16.6316  -14.1908    0.0000 C   0  0  2  0  0  0
   15.9193  -13.7654    0.0000 O   0  0
   16.6269  -15.0201    0.0000 C   0  0  1  0  0  0
   15.2036  -14.1867    0.0000 C   0  0  1  0  0  0
   15.9101  -15.4241    0.0000 C   0  0  2  0  0  0
   17.3577  -15.4342    0.0000 O   0  0
   15.1991  -15.0161    0.0000 C   0  0  2  0  0  0
   14.4885  -13.7618    0.0000 C   0  0
   15.9085  -16.2551    0.0000 O   0  0
   14.4793  -15.4206    0.0000 O   0  0
   18.0864  -15.8493    0.0000 C   0  0
   18.0876  -16.6848    0.0000 O   0  0
   18.8067  -15.4281    0.0000 C   0  0
   15.9109  -17.0875    0.0000 C   0  0
   15.1928  -17.5027    0.0000 O   0  0
   16.6267  -17.5066    0.0000 C   0  0
   13.7538  -15.8401    0.0000 C   0  0
   13.0361  -15.4132    0.0000 O   0  0
   13.7480  -16.6664    0.0000 C   0  0
   17.3489  -12.7669    0.0000 C   0  0  1  0  0  0
   16.6466  -12.3516    0.0000 C   0  0  1  0  0  0
   16.6466  -11.5346    0.0000 C   0  0  1  0  0  0
   15.8683  -12.6027    0.0000 C   0  0  2  0  0  0
   17.3489  -11.1331    0.0000 C   0  0
   15.8718  -11.2904    0.0000 C   0  0
   18.0576  -12.3516    0.0000 O   0  0
   15.4011  -11.9397    0.0000 C   0  0
   15.2170  -13.1630    0.0000 C   0  0
   18.0576  -11.5346    0.0000 C   0  0
   17.3455  -10.3230    0.0000 C   0  0
   18.0472   -9.9255    0.0000 O   0  0
   16.6397   -9.9290    0.0000 O   0  0
   18.7456  -10.3230    0.0000 C   0  0
   14.5762  -11.9342    0.0000 O   0  0
  8 11  1  6
 19 21  1  0
  9 12  1  0
  9 13  1  1
 22 15  1  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 16 18  1  0
  8 10  1  0
 19 14  1  0
 26 27  1  6
 26 25  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 25 31  1  0
 28 32  1  0
 28 33  1  1
 29 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 30 32  1  0
 31 34  1  0
 19 20  2  0
 32 39  2  0
M  END
> <Source_Id>
C11668
LMPR0102070033

> <Synonyms>
7-Dehydrologanin tetraacetate
LMPR0102070033

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7-Dehydrologanin tetraacetate

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)C(=O)C[C@H]13

> <MMDid>
8574

> <Molecular_Formula>
C25H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.17921

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
    2.2994   -8.9044    0.0000 C   0  0
    3.0281   -9.3252    0.0000 O   0  0
    2.2994   -8.0669    0.0000 O   0  0
    1.5727   -9.3256    0.0000 C   0  0
    6.6186   -8.8233    0.0000 O   0  0
    5.9025   -9.3491    0.0000 C   0  0  2  0  0  0
    5.1901   -8.9197    0.0000 O   0  0
    5.8978  -10.1784    0.0000 C   0  0  1  0  0  0
    4.4661   -9.3409    0.0000 C   0  0  1  0  0  0
    5.1809  -10.5782    0.0000 C   0  0  2  0  0  0
    6.6202  -10.5883    0.0000 O   0  0
    4.4616  -10.1702    0.0000 C   0  0  2  0  0  0
    3.7510   -8.9202    0.0000 C   0  0
    5.1793  -11.4094    0.0000 O   0  0
    3.7418  -10.5789    0.0000 O   0  0
    7.3489  -11.0077    0.0000 C   0  0
    7.3501  -11.8430    0.0000 O   0  0
    8.0691  -10.5823    0.0000 C   0  0
    5.1817  -12.2416    0.0000 C   0  0
    4.4553  -12.6610    0.0000 O   0  0
    5.8975  -12.6649    0.0000 C   0  0
    3.0163  -10.9943    0.0000 C   0  0
    2.2986  -10.5716    0.0000 O   0  0
    3.0104  -11.8247    0.0000 C   0  0
    6.6115   -7.9252    0.0000 C   0  0  1  0  0  0
    5.9174   -7.5099    0.0000 C   0  0  1  0  0  0
    5.9174   -6.6929    0.0000 C   0  0  1  0  0  0
    6.6115   -6.2915    0.0000 C   0  0
    5.1426   -6.4446    0.0000 C   0  0  2  0  0  0
    7.3201   -7.5099    0.0000 O   0  0
    7.3201   -6.6929    0.0000 C   0  0
    6.6081   -5.4813    0.0000 C   0  0
    4.8804   -5.6612    0.0000 O   0  0
    5.1377   -7.7641    0.0000 C   0  0  2  0  0  0
    4.6636   -7.0980    0.0000 C   0  0  1  0  0  0
    4.3276   -7.8441    0.0000 O   0  0
    4.1579   -5.2555    0.0000 C   0  0
    4.1501   -4.4264    0.0000 O   0  0
    3.4474   -5.6748    0.0000 C   0  0
 22 23  2  0
 10 14  1  1
 22 24  1  0
 12 15  1  6
 25  5  1  1
 10 12  1  0
 13  2  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1  4  1  0
  1  2  1  0
 16 11  1  0
 16 17  2  0
  1  3  2  0
 26 27  1  6
 26 25  1  0
 26 34  1  0
 27 28  1  6
 27 29  1  0
 25 30  1  0
 28 31  2  0
 28 32  1  0
 29 35  1  0
 30 31  1  0
 16 18  1  0
 29 33  1  1
  8 10  1  0
 19 14  1  0
 19 20  2  0
  8 11  1  6
 19 21  1  0
 34 35  1  0
 34 36  1  1
 35 36  1  1
  9 12  1  0
 33 37  1  0
  9 13  1  1
 37 38  2  0
 22 15  1  0
 37 39  1  0
M  END
> <Source_Id>
C11669
LMPR0102070034

> <Synonyms>
Deutzioside pentaacetate
LMPR0102070034

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deutzioside pentaacetate

> <Canonical_Smiles>
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(=O)C)[C@@H]4O[C@@H]4[C@@H]23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C

> <MMDid>
8575

> <Molecular_Formula>
C25H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.17921

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
    6.5524  -12.3827    0.0000 O   0  0
    5.7218  -13.0116    0.0000 C   0  0  2  0  0  0
    5.0163  -12.5969    0.0000 O   0  0
    5.7174  -13.8343    0.0000 C   0  0  1  0  0  0
    4.2993  -13.0032    0.0000 C   0  0  1  0  0  0
    5.0016  -14.2388    0.0000 C   0  0  2  0  0  0
    6.4259  -14.2506    0.0000 O   0  0
    4.2920  -13.8242    0.0000 C   0  0  2  0  0  0
    3.5939  -12.5886    0.0000 C   0  0
    4.9973  -15.0615    0.0000 O   0  0
    3.5792  -14.2305    0.0000 O   0  0
    2.8849  -12.9919    0.0000 O   0  0
    5.8455  -11.1515    0.0000 C   0  0  2  0  0  0
    5.8455  -10.3323    0.0000 C   0  0  1  0  0  0
    6.5544  -11.5647    0.0000 C   0  0  1  0  0  0
    5.0669  -11.3991    0.0000 C   0  0  2  0  0  0
    6.5544   -9.9226    0.0000 C   0  0
    5.0669  -10.0806    0.0000 C   0  0
    7.2634  -11.1550    0.0000 O   0  0
    4.5925  -10.7385    0.0000 C   0  0
    4.3580  -11.8122    0.0000 C   0  0
    7.2634  -10.3323    0.0000 C   0  0
    6.5544   -9.1000    0.0000 C   0  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 16 21  1  1
 17 22  2  0
 17 23  1  0
 18 20  1  0
 19 22  1  0
 15  1  1  1
M  END
> <Source_Id>
C11670
LMPR0102070035

> <Synonyms>
Iridodial glucoside
LMPR0102070035

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Iridodial glucoside

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C

> <MMDid>
8576

> <Molecular_Formula>
C16H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.167855

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   12.5316   -5.7328    0.0000 O   0  0
   11.7010   -6.3658    0.0000 C   0  0  2  0  0  0
   10.9955   -5.9511    0.0000 O   0  0
   11.6966   -7.1885    0.0000 C   0  0  1  0  0  0
   10.2826   -6.3574    0.0000 C   0  0  1  0  0  0
   10.9808   -7.5930    0.0000 C   0  0  2  0  0  0
   12.4051   -7.6048    0.0000 O   0  0
   10.2753   -7.1784    0.0000 C   0  0  2  0  0  0
    9.5731   -5.9428    0.0000 C   0  0
   10.9765   -8.4157    0.0000 O   0  0
    9.5584   -7.5847    0.0000 O   0  0
    8.8641   -6.3461    0.0000 O   0  0
   11.8247   -4.5016    0.0000 C   0  0  2  0  0  0
   11.8247   -3.6823    0.0000 C   0  0  1  0  0  0
   12.5336   -4.9147    0.0000 C   0  0  1  0  0  0
   12.5336   -3.2768    0.0000 C   0  0
   11.0461   -3.4348    0.0000 C   0  0  2  0  0  0
   13.2426   -4.5051    0.0000 O   0  0
   13.2426   -3.6823    0.0000 C   0  0
   12.5336   -2.4542    0.0000 C   0  0
   10.7892   -2.6509    0.0000 O   0  0
   11.0470   -4.7530    0.0000 C   0  0  2  0  0  0
   10.5717   -4.0886    0.0000 C   0  0  1  0  0  0
   10.2371   -4.8369    0.0000 O   0  0
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  6  8  1  0
  9 12  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
 13 14  1  6
 13 15  1  0
 13 22  1  0
 14 16  1  6
 14 17  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 23  1  0
 18 19  1  0
 15  1  1  1
 17 21  1  1
  4  6  1  0
  4  7  1  6
 22 23  1  0
 22 24  1  1
 23 24  1  1
M  END
> <Source_Id>
C11671
LMPR0102070036

> <Synonyms>
Deutzioside
LMPR0102070036

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deutzioside

> <Canonical_Smiles>
CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H]4O[C@H]4[C@@H](O)[C@H]13

> <MMDid>
8577

> <Molecular_Formula>
C15H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.126385

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    5.7591  -11.1932    0.0000 C   0  0  2  0  0  0
    5.7591  -10.3763    0.0000 C   0  0  1  0  0  0
    6.4573  -11.6086    0.0000 C   0  0  2  0  0  0
    4.9807  -11.4444    0.0000 C   0  0
    6.4573   -9.9747    0.0000 C   0  0
    4.9842  -10.1320    0.0000 C   0  0
    6.4428  -12.8306    0.0000 O   0  0
    7.1660  -11.1932    0.0000 O   0  0
    4.5095  -10.7814    0.0000 C   0  0
    4.7254  -12.2089    0.0000 C   0  0
    7.1660  -10.3763    0.0000 C   0  0
    6.4539   -9.1689    0.0000 C   0  0
    5.6997  -13.4516    0.0000 C   0  0  2  0  0  0
    7.1556   -8.7672    0.0000 O   0  0
    5.7522   -8.7707    0.0000 O   0  0
    4.9945  -13.0542    0.0000 O   0  0
    5.6997  -14.2616    0.0000 C   0  0  1  0  0  0
    4.2962  -13.4592    0.0000 C   0  0  1  0  0  0
    4.9945  -14.6667    0.0000 C   0  0  2  0  0  0
    6.4014  -14.6667    0.0000 O   0  0
    4.2962  -14.2616    0.0000 C   0  0  2  0  0  0
    3.6014  -13.0542    0.0000 C   0  0
    4.9945  -15.4733    0.0000 O   0  0
    3.6014  -14.6667    0.0000 O   0  0
    2.9874  -13.5703    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
 13  7  1  1
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  6
 18 21  1  0
 18 22  1  1
 19 23  1  1
 21 24  1  6
 22 25  1  0
  6  9  1  0
  8 11  1  0
 19 21  1  0
M  END
> <Source_Id>
C11672

> <Synonyms>
10-Deoxygeniposidic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Deoxygeniposidic acid

> <Canonical_Smiles>
CC1=CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O

> <MMDid>
8578

> <Molecular_Formula>
C16H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.126385

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
    2.9591   -5.2057    0.0000 C   0  0  2  0  0  0
    2.9591   -4.3888    0.0000 C   0  0  1  0  0  0
    3.6573   -5.6211    0.0000 C   0  0  2  0  0  0
    2.1807   -5.4569    0.0000 C   0  0
    3.6573   -3.9872    0.0000 C   0  0
    2.1842   -4.1445    0.0000 C   0  0
    3.6428   -6.8431    0.0000 O   0  0
    4.3660   -5.2057    0.0000 O   0  0
    1.7095   -4.7939    0.0000 C   0  0
    1.9254   -6.2214    0.0000 C   0  0
    4.3660   -4.3888    0.0000 C   0  0
    3.6539   -3.1814    0.0000 C   0  0
    2.8997   -7.4641    0.0000 C   0  0  2  0  0  0
    4.3556   -2.7797    0.0000 O   0  0
    2.9522   -2.7832    0.0000 O   0  0
    2.1945   -7.0667    0.0000 O   0  0
    2.8997   -8.2741    0.0000 C   0  0  1  0  0  0
    1.4962   -7.4717    0.0000 C   0  0  1  0  0  0
    2.1945   -8.6792    0.0000 C   0  0  2  0  0  0
    3.6014   -8.6792    0.0000 O   0  0
    1.4962   -8.2741    0.0000 C   0  0  2  0  0  0
    0.8014   -7.0667    0.0000 C   0  0
    2.1945   -9.4858    0.0000 O   0  0
    0.8014   -8.6792    0.0000 O   0  0
    0.1874   -7.5828    0.0000 O   0  0
    1.1171   -6.3864    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
 13  7  1  1
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  6
 18 21  1  0
 18 22  1  1
 19 23  1  1
 21 24  1  6
 22 25  1  0
  6  9  1  0
  8 11  1  0
 19 21  1  0
 10 26  1  0
M  END
> <Source_Id>
C11673

> <Synonyms>
Geniposidic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geniposidic acid

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8579

> <Molecular_Formula>
C16H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.1213

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    6.5024   -6.1202    0.0000 O   0  0
    5.7010   -6.7283    0.0000 C   0  0  2  0  0  0
    5.0205   -6.3261    0.0000 O   0  0
    5.6966   -7.5218    0.0000 C   0  0  1  0  0  0
    4.3285   -6.7199    0.0000 C   0  0  1  0  0  0
    5.0058   -7.9138    0.0000 C   0  0  2  0  0  0
    6.3801   -7.9256    0.0000 O   0  0
    4.3212   -7.5117    0.0000 C   0  0  2  0  0  0
    3.6439   -6.3178    0.0000 C   0  0
    5.0015   -8.7074    0.0000 O   0  0
    3.6292   -7.9055    0.0000 O   0  0
    2.9599   -6.7086    0.0000 O   0  0
    6.5044   -4.9814    0.0000 C   0  0  2  0  0  0
    6.5044   -3.3935    0.0000 C   0  0
    7.1884   -4.5842    0.0000 O   0  0
    7.1884   -3.7907    0.0000 C   0  0
    6.5044   -2.6000    0.0000 C   0  0
    7.1849   -2.2097    0.0000 O   0  0
    5.8205   -2.2028    0.0000 O   0  0
    7.8688   -2.6034    0.0000 C   0  0
    5.8247   -4.5824    0.0000 C   0  0  1  0  0  0
    5.8205   -3.7907    0.0000 C   0  0  2  0  0  0
    5.1325   -3.3964    0.0000 C   0  0
    4.4487   -3.7980    0.0000 C   0  0  1  0  0  0
    4.4489   -4.5897    0.0000 O   0  0
    5.1410   -4.9840    0.0000 C   0  0  2  0  0  0
    3.7250   -4.2042    0.0000 O   0  0
    4.4083   -5.4042    0.0000 C   0  0  1  0  0  0
    3.6208   -5.4708    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
 21 13  1  6
 22 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 15 16  1  0
 13  1  1  1
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  8 11  1  6
  6  8  1  0
  9 12  1  0
 24 27  1  1
  2  1  1  1
 26 28  1  1
 27 28  1  0
  2  3  1  0
 28 29  1  6
M  END
> <Source_Id>
C11674

> <Synonyms>
Secogalioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Secogalioside

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H]4O[C@H](C[C@H]13)O[C@H]4O

> <MMDid>
8580

> <Molecular_Formula>
C17H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.12678

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
    2.8082   -5.8665    0.0000 C   0  0  2  0  0  0
    3.5084   -5.4595    0.0000 C   0  0  2  0  0  0
    2.8116   -6.6709    0.0000 C   0  0
    1.4228   -5.8665    0.0000 C   0  0
    2.2970   -5.2049    0.0000 C   0  0
    4.2122   -5.8630    0.0000 C   0  0  2  0  0  0
    3.5015   -4.6446    0.0000 N   0  0
    3.5153   -7.0752    0.0000 C   0  0
    2.1155   -7.0752    0.0000 N   0  0
    1.4228   -6.6709    0.0000 C   0  0
    0.7267   -5.4698    0.0000 C   0  0
    2.7040   -4.5957    0.0000 C   0  0
    4.2191   -6.6744    0.0000 C   0  0
    4.9152   -5.4526    0.0000 C   0  0
    4.8945   -6.2570    0.0000 C   0  0
    4.2087   -4.2334    0.0000 C   0  0
    0.7267   -7.0787    0.0000 C   0  0
    0.0409   -5.8665    0.0000 C   0  0
    4.9186   -4.6377    0.0000 C   0  0
    5.5803   -5.8596    0.0000 C   0  0
    0.0409   -6.6709    0.0000 C   0  0
    3.5125   -7.8916    0.0000 C   0  0
    4.2250   -8.2958    0.0000 O   0  0
    2.8000   -8.2958    0.0000 O   0  0
    4.2208   -9.1166    0.0000 C   0  0
   -0.6762   -7.0788    0.0000 O   0  0
   -1.3880   -6.6617    0.0000 C   0  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  2  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 21 26  1  0
  1  5  1  1
 26 27  1  0
M  END
> <Source_Id>
C11675

> <Synonyms>
16-Methoxytabersonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Methoxytabersonine

> <Canonical_Smiles>
CC[C@@]12CC(=C3Nc4cc(OC)ccc4[C@@]35CCN(CC=C1)[C@@H]25)C(=O)OC

> <MMDid>
8581

> <Molecular_Formula>
C22H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.194343

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
    2.1416   -5.2373    0.0000 C   0  0  2  0  0  0
    2.8459   -4.8303    0.0000 C   0  0  2  0  0  0
    2.1450   -6.0459    0.0000 C   0  0
    0.7478   -5.2373    0.0000 C   0  0
    1.6262   -4.5716    0.0000 C   0  0
    3.5539   -5.2338    0.0000 C   0  0  2  0  0  0
    2.8390   -4.0113    0.0000 N   0  0
    2.8528   -6.4544    0.0000 C   0  0
    1.4447   -6.4544    0.0000 N   0  0
    0.7478   -6.0459    0.0000 C   0  0
    0.0517   -4.8406    0.0000 C   0  0
    2.0374   -3.9624    0.0000 C   0  0
    3.5608   -6.0494    0.0000 C   0  0
    4.2611   -4.8234    0.0000 C   0  0
    4.2404   -5.6320    0.0000 C   0  0
    3.5504   -3.5959    0.0000 C   0  0
    0.0517   -6.4579    0.0000 C   0  0
   -0.6382   -5.2373    0.0000 C   0  0
    4.2645   -4.0044    0.0000 C   0  0
    4.9262   -5.2304    0.0000 C   0  0
   -0.6382   -6.0459    0.0000 C   0  0
    2.8500   -7.2749    0.0000 C   0  0
    3.5667   -7.6791    0.0000 O   0  0
    2.1334   -7.6791    0.0000 O   0  0
    3.5625   -8.5041    0.0000 C   0  0
    4.9792   -4.4167    0.0000 O   0  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 19 26  1  0
 14 26  1  0
M  END
> <Source_Id>
C11676

> <Synonyms>
Lochnericine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lochnericine

> <Canonical_Smiles>
CC[C@@]12CC(=C3Nc4ccccc4[C@@]35CCN(CC6OC16)[C@@H]25)C(=O)OC

> <MMDid>
8582

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    5.0249  -11.3498    0.0000 C   0  0  2  0  0  0
    5.7293  -10.9428    0.0000 C   0  0  2  0  0  0
    5.0283  -12.1584    0.0000 C   0  0
    3.6312  -11.3498    0.0000 C   0  0
    4.5095  -10.6841    0.0000 C   0  0
    6.4372  -11.3463    0.0000 C   0  0  2  0  0  0
    5.7224  -10.1238    0.0000 N   0  0
    5.7362  -12.5669    0.0000 C   0  0
    4.3280  -12.5669    0.0000 N   0  0
    3.6312  -12.1584    0.0000 C   0  0
    2.9351  -10.9531    0.0000 C   0  0
    4.9207  -10.0749    0.0000 C   0  0
    6.4441  -12.1619    0.0000 C   0  0
    7.1444  -10.9359    0.0000 C   0  0
    7.1237  -11.7445    0.0000 C   0  0
    6.4337   -9.7084    0.0000 C   0  0
    2.9351  -12.5704    0.0000 C   0  0
    2.2451  -11.3498    0.0000 C   0  0
    7.1478  -10.1169    0.0000 C   0  0
    7.8095  -11.3429    0.0000 C   0  0
    2.2451  -12.1584    0.0000 C   0  0
    5.7334  -13.3874    0.0000 C   0  0
    6.4500  -13.7916    0.0000 O   0  0
    5.0167  -13.7916    0.0000 O   0  0
    6.4458  -14.6166    0.0000 C   0  0
    7.8625  -10.5292    0.0000 O   0  0
    7.1243  -12.5737    0.0000 O   0  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 19 26  1  0
 14 26  1  0
  1  5  1  1
 15 27  1  0
M  END
> <Source_Id>
C11677

> <Synonyms>
Horhammericine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Horhammericine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5CC6OC6[C@](C1)(C(C)O)[C@@H]45

> <MMDid>
8583

> <Molecular_Formula>
C21H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.173608

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   16.9833  -13.9667    0.0000 C   0  0  2  0  0  0
   17.6915  -13.5570    0.0000 N   0  0
   17.6909  -12.7461    0.0000 C   0  0
   16.9902  -12.3371    0.0000 C   0  0
   16.2786  -13.5521    0.0000 C   0  0
   16.2856  -12.7392    0.0000 C   0  0
   15.5757  -13.9609    0.0000 N   0  0
   14.8716  -13.5400    0.0000 C   0  0
   14.8826  -12.7295    0.0000 C   0  0
   14.1884  -12.3189    0.0000 C   0  0
   13.4832  -12.7105    0.0000 C   0  0
   13.4723  -13.5210    0.0000 C   0  0
   14.1665  -13.9400    0.0000 C   0  0
   16.9792  -14.7958    0.0000 C   0  0
   17.6957  -15.2119    0.0000 C   0  0  2  0  0  0
   17.6915  -16.0411    0.0000 C   0  0
   18.4164  -14.8030    0.0000 C   0  0  1  0  0  0
   19.1288  -15.2192    0.0000 C   0  0
   16.9708  -16.4541    0.0000 C   0  0
   18.4081  -16.4614    0.0000 C   0  0
   18.4039  -17.2905    0.0000 O   0  0
   16.9667  -17.2833    0.0000 O   0  0
   16.2543  -16.0339    0.0000 O   0  0
   18.4206  -13.9739    0.0000 C   0  0
   19.1371  -13.5608    0.0000 O   0  0
   19.1246  -16.0483    0.0000 C   0  0
   16.2460  -17.6922    0.0000 C   0  0
 13  8  1  0
  1 14  1  1
  5  6  2  0
 15 14  1  1
  1  2  1  0
 15 16  1  0
  2  3  1  0
 15 17  1  0
  8  7  1  0
 17 18  1  6
  7  5  1  0
 16 19  1  0
  6  9  1  0
 16 20  2  0
  6  4  1  0
 20 21  1  0
  3  4  1  0
 19 22  1  0
 19 23  2  0
  1  5  1  0
 17 24  1  0
  8  9  2  0
 24 25  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 18 26  2  0
 12 13  2  0
 22 27  1  0
M  END
> <Source_Id>
C11678

> <Synonyms>
Dialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dialdehyde

> <Canonical_Smiles>
COC(=O)\C(=C/O)\[C@@H](C[C@@H]1NCCc2c1[nH]c3ccccc23)[C@@H](C=C)C=O

> <MMDid>
8584

> <Molecular_Formula>
C21H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.173608

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   16.9958  -13.1333    0.0000 C   0  0  2  0  0  0
   17.7034  -11.9128    0.0000 C   0  0
   17.0027  -11.5038    0.0000 C   0  0
   16.2911  -12.7188    0.0000 C   0  0
   16.2981  -11.9059    0.0000 C   0  0
   15.5882  -13.1275    0.0000 N   0  0
   14.8841  -12.7067    0.0000 C   0  0
   14.8951  -11.8962    0.0000 C   0  0
   14.2009  -11.4856    0.0000 C   0  0
   13.4957  -11.8772    0.0000 C   0  0
   13.4848  -12.6877    0.0000 C   0  0
   14.1790  -13.1066    0.0000 C   0  0
   16.9917  -13.9625    0.0000 C   0  0
   17.7082  -14.3786    0.0000 C   0  0  2  0  0  0
   17.7040  -15.2078    0.0000 C   0  0
   18.4289  -13.9697    0.0000 C   0  0  1  0  0  0
   19.1413  -14.3858    0.0000 C   0  0
   16.9833  -15.6208    0.0000 C   0  0
   18.4206  -15.6280    0.0000 C   0  0
   18.4164  -16.4572    0.0000 O   0  0
   16.9792  -16.4500    0.0000 O   0  0
   16.2668  -15.2005    0.0000 O   0  0
   18.4331  -13.1406    0.0000 C   0  0
   19.1371  -15.2150    0.0000 C   0  0
   17.7165  -12.7203    0.0000 N   0  3
   16.2585  -16.8589    0.0000 C   0  0
 12  7  1  0
  1 13  1  1
  4  5  2  0
 13 14  1  0
  1 25  1  0
 14 15  1  1
 25  2  1  0
 14 16  1  0
  7  6  1  0
 16 17  1  6
  6  4  1  0
 15 18  1  0
  5  8  1  0
 15 19  2  0
  5  3  1  0
 19 20  1  0
  2  3  1  0
 18 21  1  0
 18 22  2  0
  1  4  1  0
 16 23  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 17 24  2  0
 10 11  1  0
 23 25  2  0
 11 12  2  0
 21 26  1  0
M  CHG  1  25   1
M  END
> <Source_Id>
C11679

> <Synonyms>
4,21-Dehydrocorynantheine aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,21-Dehydrocorynantheine aldehyde

> <Canonical_Smiles>
COC(=O)\C(=C/O)\[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C[C@@H]1C=C

> <MMDid>
8585

> <Molecular_Formula>
C21H23N2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
351.171417

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    3.8216   -5.9810    0.0000 C   0  0
    3.8172   -6.8017    0.0000 C   0  0
    4.5270   -7.2181    0.0000 C   0  0
    4.5358   -5.5722    0.0000 C   0  0
    5.2497   -5.9886    0.0000 C   0  0
    5.2453   -6.8094    0.0000 C   0  0
    7.1859   -4.8944    0.0000 C   0  0
    6.3674   -4.9743    0.0000 C   0  0
    7.6703   -5.5580    0.0000 N   0  0
    7.3287   -6.3083    0.0000 C   0  0  1  0  0  0
    7.8079   -6.9774    0.0000 C   0  0
    8.4912   -5.4768    0.0000 C   0  0
    8.9705   -6.1460    0.0000 C   0  0
    8.6289   -6.8923    0.0000 C   0  0  1  0  0  0
    9.1047   -7.5593    0.0000 C   0  0
    9.9222   -7.4842    0.0000 C   0  0
   10.2637   -6.7337    0.0000 O   0  0
    9.7879   -6.0667    0.0000 C   0  0  1  0  0  0
   10.1341   -5.2740    0.0000 C   0  0
    8.7399   -8.3421    0.0000 C   0  0
    6.5100   -6.3966    0.0000 C   0  0
    6.0268   -5.7357    0.0000 C   0  0
    6.0313   -7.0607    0.0000 N   0  0
    9.1500   -9.0583    0.0000 O   0  0
    8.7417   -9.7749    0.0000 C   0  0
    7.9083   -8.3374    0.0000 O   0  0
  1  2  1  0
 21 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 22  1  0
 18 19  1  6
  2  3  2  0
 15 20  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 21 22  2  0
 22  5  1  0
  6 23  1  0
 23 21  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  1
 24 25  1  0
 14 11  1  1
 20 26  2  0
 13 12  2  0
 12  9  1  0
  5  6  2  0
M  END
> <Source_Id>
C11680

> <Synonyms>
Cathenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cathenamine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <MMDid>
8586

> <Molecular_Formula>
C21H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.163043

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    5.5341   -3.5644    0.0000 C   0  0
    5.5297   -4.3851    0.0000 C   0  0
    6.2395   -4.8015    0.0000 C   0  0
    6.2483   -3.1556    0.0000 C   0  0
    6.9622   -3.5720    0.0000 C   0  0
    6.9578   -4.3928    0.0000 C   0  0
    8.8984   -2.4778    0.0000 C   0  0
    8.0799   -2.5577    0.0000 C   0  0
    9.3828   -3.1414    0.0000 N   0  0
    9.0412   -3.8917    0.0000 C   0  0  1  0  0  0
    9.5204   -4.5608    0.0000 C   0  0
   10.2037   -3.0602    0.0000 C   0  0
   10.6830   -3.7294    0.0000 C   0  0
   10.3414   -4.4757    0.0000 C   0  0  1  0  0  0
   10.8172   -5.1427    0.0000 C   0  0
   11.6347   -5.0676    0.0000 C   0  0
   11.9762   -4.3171    0.0000 O   0  0
   11.5004   -3.6501    0.0000 C   0  0  2  0  0  0
   11.8466   -2.8574    0.0000 C   0  0
   10.4524   -5.9255    0.0000 C   0  0
    8.2225   -3.9800    0.0000 C   0  0
    7.7393   -3.3191    0.0000 C   0  0
    7.7438   -4.6441    0.0000 N   0  0
   10.8625   -6.6417    0.0000 O   0  0
   10.4542   -7.3583    0.0000 C   0  0
    9.6208   -5.9208    0.0000 O   0  0
  1  2  1  0
 21 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 22  1  0
 18 19  1  1
  2  3  2  0
 15 20  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 21 22  2  0
 22  5  1  0
  6 23  1  0
 23 21  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  1
 24 25  1  0
 14 11  1  1
 20 26  2  0
 13 12  2  0
 12  9  1  0
  5  6  2  0
M  END
> <Source_Id>
C11681

> <Synonyms>
19-epi-Cathenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-epi-Cathenamine

> <Canonical_Smiles>
COC(=O)C1=CO[C@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <MMDid>
8587

> <Molecular_Formula>
C21H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.163043

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
    2.3632   -5.5644    0.0000 C   0  0
    2.3588   -6.3851    0.0000 C   0  0
    3.0686   -6.8015    0.0000 C   0  0
    3.0774   -5.1556    0.0000 C   0  0
    3.7913   -5.5720    0.0000 C   0  0
    3.7869   -6.3928    0.0000 C   0  0
    5.7275   -4.4778    0.0000 C   0  0
    4.9090   -4.5577    0.0000 C   0  0
    6.2119   -5.1414    0.0000 N   0  0
    5.8703   -5.8917    0.0000 C   0  0  1  0  0  0
    6.3495   -6.5608    0.0000 C   0  0
    7.0328   -5.0602    0.0000 C   0  0
    7.5121   -5.7294    0.0000 C   0  0  2  0  0  0
    7.1705   -6.4757    0.0000 C   0  0  1  0  0  0
    7.6463   -7.1427    0.0000 C   0  0
    8.4638   -7.0676    0.0000 C   0  0
    8.8053   -6.3171    0.0000 O   0  0
    8.3295   -5.6501    0.0000 C   0  0  1  0  0  0
    8.6757   -4.8574    0.0000 C   0  0
    7.2815   -7.9255    0.0000 C   0  0
    5.0516   -5.9800    0.0000 C   0  0
    4.5684   -5.3191    0.0000 C   0  0
    4.5729   -6.6441    0.0000 N   0  0
    7.6916   -8.6417    0.0000 O   0  0
    7.2833   -9.3583    0.0000 C   0  0
    6.4499   -7.9208    0.0000 O   0  0
  1  2  1  0
 21 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 22  1  0
 18 19  1  6
  2  3  2  0
 15 20  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 21 22  2  0
 22  5  1  0
  6 23  1  0
 23 21  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  1
 24 25  1  0
 14 11  1  1
 20 26  2  0
 13 12  1  1
 12  9  1  0
  5  6  2  0
M  END
> <Source_Id>
C11682

> <Synonyms>
Tetrahydroalstonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrahydroalstonine

> <Canonical_Smiles>
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <MMDid>
8588

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   13.0841  -13.6519    0.0000 C   0  0
   13.0797  -14.4726    0.0000 C   0  0
   13.7895  -14.8890    0.0000 C   0  0
   13.7983  -13.2431    0.0000 C   0  0
   14.5122  -13.6595    0.0000 C   0  0
   14.5078  -14.4803    0.0000 C   0  0
   16.4484  -12.5653    0.0000 C   0  0
   15.6299  -12.6452    0.0000 C   0  0
   16.9328  -13.2289    0.0000 N   0  0
   16.5912  -13.9792    0.0000 C   0  0  1  0  0  0
   17.0704  -14.6483    0.0000 C   0  0
   17.7537  -13.1477    0.0000 C   0  0
   18.2330  -13.8169    0.0000 C   0  0  1  0  0  0
   17.8914  -14.5632    0.0000 C   0  0  1  0  0  0
   18.3672  -15.2302    0.0000 C   0  0
   19.1847  -15.1551    0.0000 C   0  0
   19.5262  -14.4046    0.0000 O   0  0
   19.0504  -13.7376    0.0000 C   0  0  2  0  0  0
   19.3966  -12.9449    0.0000 C   0  0
   18.0024  -16.0130    0.0000 C   0  0
   15.7725  -14.0675    0.0000 C   0  0
   15.2893  -13.4066    0.0000 C   0  0
   15.2938  -14.7316    0.0000 N   0  0
   18.4125  -16.7292    0.0000 O   0  0
   18.0042  -17.4458    0.0000 C   0  0
   17.1708  -16.0083    0.0000 O   0  0
  1  2  1  0
 21 10  1  0
  9  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 22  1  0
 18 19  1  1
  2  3  2  0
 15 20  1  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 21 22  2  0
 22  5  1  0
  6 23  1  0
 23 21  1  0
  9 10  1  0
 20 24  1  0
 10 11  1  1
 24 25  1  0
 14 11  1  1
 20 26  2  0
 13 12  1  6
 12  9  1  0
  5  6  2  0
M  END
> <Source_Id>
C11683

> <Synonyms>
19-epi-Ajmalicine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-epi-Ajmalicine

> <Canonical_Smiles>
COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

> <MMDid>
8589

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 40 41  0  0  1  0            999 V2000
   -0.0527   -7.3216    0.0000 C   0  0
   -0.7741   -6.9081    0.0000 C   0  0
   -0.7757   -6.0826    0.0000 C   0  0
   -0.0582   -5.6639    0.0000 C   0  0
    0.6640   -6.0825    0.0000 C   0  0
    0.6636   -6.9124    0.0000 C   0  0
   -1.4896   -7.3260    0.0000 O   0  0
    1.3826   -5.6698    0.0000 C   0  0
    1.3821   -4.8430    0.0000 C   0  0  2  0  0  0
    0.6641   -4.4281    0.0000 N   0  0
    2.0958   -4.4292    0.0000 C   0  0
    2.8125   -4.8417    0.0000 N   0  0
    3.5291   -4.4250    0.0000 C   0  0
    4.2458   -4.8375    0.0000 C   0  0
    4.9583   -4.4208    0.0000 N   0  0
    5.6750   -4.8334    0.0000 C   0  0
    6.3916   -4.4167    0.0000 C   0  0
    7.1083   -4.8292    0.0000 N   0  0
    7.8250   -4.4125    0.0000 C   0  0  2  0  0  0
    8.5416   -4.8250    0.0000 C   0  0
    9.2583   -4.4083    0.0000 N   0  0
    9.9750   -4.8209    0.0000 C   0  0  2  0  0  0
   10.6875   -4.4042    0.0000 C   0  0
    2.0940   -3.6001    0.0000 O   0  0
    4.2476   -5.6667    0.0000 O   0  0
    6.3898   -3.5876    0.0000 O   0  0
    7.8232   -3.5834    0.0000 C   0  0
    8.5409   -3.1693    0.0000 C   0  0
    9.2581   -3.5813    0.0000 C   0  0
    9.9754   -3.1679    0.0000 C   0  0
    9.9740   -2.3378    0.0000 C   0  0
    9.2494   -1.9229    0.0000 C   0  0
    8.5351   -2.3428    0.0000 C   0  0
    8.5434   -5.6542    0.0000 O   0  0
    9.9779   -5.6459    0.0000 C   0  0
    9.2648   -6.0609    0.0000 C   0  0
    9.2676   -6.8859    0.0000 S   0  0
    8.5546   -7.3008    0.0000 C   0  0
   11.4041   -4.8129    0.0000 O   0  0
   10.6824   -3.5788    0.0000 O   0  0
  5  8  1  0
  9  8  1  6
  4  5  1  0
  2  3  1  0
  5  6  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  1  0
 12 13  1  0
 11 24  2  0
 13 14  1  0
 14 25  2  0
 17 26  2  0
 14 15  1  0
 19 27  1  1
 15 16  1  0
 27 28  1  0
 28 29  2  0
 16 17  1  0
 29 30  1  0
 30 31  2  0
 17 18  1  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 18 19  1  0
 20 34  2  0
 11  9  1  0
 22 35  1  6
  9 10  1  0
 35 36  1  0
  6  1  1  0
 36 37  1  0
  1  2  2  0
 37 38  1  0
  2  7  1  0
  3  4  2  0
 23 39  1  0
 23 40  2  0
M  END
> <Source_Id>
C11684

> <Synonyms>
MET-enkephalin
 Methionine enkephalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MET-enkephalin

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O

> <MMDid>
8590

> <Molecular_Formula>
C27H35N5O7S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.225721

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   26.8602  -14.4397    0.0000 C   0  0
   25.6551  -13.7276    0.0000 C   0  0
   22.0290  -14.4172    0.0000 C   0  0
   23.2370  -13.7229    0.0000 O   0  0
   22.0290  -15.8235    0.0000 C   0  0
   20.8153  -13.7170    0.0000 C   0  0
   20.8153  -16.5238    0.0000 C   0  0
   19.5956  -14.4172    0.0000 C   0  0
   19.5956  -15.8235    0.0000 C   0  0
   24.4446  -14.4233    0.0000 C   0  0
   20.8166  -12.3208    0.0000 Cl  0  0
   18.3873  -16.5231    0.0000 Cl  0  0
   28.0997  -13.7327    0.0000 N   0  0
   29.2808  -14.4228    0.0000 C   0  0
   28.0373  -12.3205    0.0000 C   0  0
   30.4823  -13.7373    0.0000 C   0  0
   31.6947  -13.0373    0.0000 C   0  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8  9  2  0
  2  1  1  0
  4 10  1  0
 10  2  1  0
  6 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  3  0
M  END
> <Source_Id>
C11685
CPD-7656
D03248
DB04017

> <Synonyms>
Clorgyline
clorgyline
Clorgiline (INN)
 Clorgyline
N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Clorgyline

> <Canonical_Smiles>
CN(CCCOc1ccc(Cl)cc1Cl)CC#C

> <MMDid>
8591

> <Molecular_Formula>
C13H15Cl2NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.05306942

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   30.1612  -20.0917    0.0000 C   0  0
   30.1729  -21.4905    0.0000 C   0  0
   31.3735  -19.3982    0.0000 C   0  0
   31.3735  -22.1957    0.0000 N   0  0
   32.5916  -20.0917    0.0000 N   0  0
   31.3851  -17.9936    0.0000 O   0  0
   32.5916  -21.4963    0.0000 C   0  0
   33.8040  -22.1898    0.0000 O   0  0
   28.9521  -19.3974    0.0000 N   0  0
   28.9487  -17.9843    0.0000 C   0  0
   27.7418  -20.0999    0.0000 C   0  0
   27.7450  -21.4898    0.0000 C   0  0
   26.5154  -22.2035    0.0000 Cl  0  0
   30.1801  -17.2690    0.0000 C   0  0
   30.1801  -15.8690    0.0000 Cl  0  0
  7  8  2  0
  5  7  1  0
  1  9  1  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C11686
DB00791

> <Synonyms>
Uracil mustard
Uracil mustard

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Uracil mustard

> <Canonical_Smiles>
ClCCN(CCCl)C1=CNC(=O)NC1=O

> <MMDid>
8592

> <Molecular_Formula>
C8H11Cl2N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.02283242

$$$$

  SciTegic01210910582D

  3  3  0  0  0  0            999 V2000
    4.6500  -12.5417    0.0000 C   0  0
    5.4750  -12.5417    0.0000 C   0  0
    5.0583  -11.8250    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  2  1  0
M  END
> <Source_Id>
C11687

> <Synonyms>
Aziridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aziridine

> <Canonical_Smiles>
C1CN1

> <MMDid>
8593

> <Molecular_Formula>
C2H5N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
43.042199

$$$$

  SciTegic01210910582D

 40 46  0  0  1  0            999 V2000
    4.4954   -7.6843    0.0000 C   0  0
    5.7595   -7.0921    0.0000 N   0  0
    7.0186   -7.7054    0.0000 C   0  0
    7.3203   -9.0625    0.0000 C   0  0  1  0  0  0
    4.1755   -9.0565    0.0000 C   0  0
    6.4473  -10.1602    0.0000 N   0  0
    5.0459  -10.1536    0.0000 C   0  0
    3.4735   -6.7274    0.0000 C   0  0
    2.1338   -7.1339    0.0000 C   0  0
    1.8140   -8.5061    0.0000 C   0  0
    2.8359   -9.4630    0.0000 C   0  0
    8.1789   -6.9220    0.0000 N   0  0
    8.0805   -5.5254    0.0000 C   0  0
    6.8213   -4.9121    0.0000 C   0  0
    5.6611   -5.6956    0.0000 C   0  0
    9.2407   -4.7419    0.0000 C   0  0
    9.1423   -3.3454    0.0000 C   0  0
    7.8832   -2.7321    0.0000 C   0  0
    6.7230   -3.5156    0.0000 C   0  0
    4.3998   -5.0813    0.0000 O   0  0
    4.4341  -11.4121    0.0000 O   0  0
    8.5624   -9.7300    0.0000 C   0  0
    9.7749   -9.0300    0.0000 C   0  0
   11.0060   -9.7410    0.0000 C   0  0
   12.0627   -8.7899    0.0000 N   0  0
   11.4846   -7.4910    0.0000 C   0  0
   10.0707   -7.6394    0.0000 C   0  0
   12.0542   -6.2121    0.0000 C   0  0
   11.2315   -5.0794    0.0000 C   0  0
    9.8175   -5.2278    0.0000 C   0  0
    9.2479   -6.5067    0.0000 C   0  0
   11.5841  -11.0399    0.0000 N   0  0
   12.9981  -10.8915    0.0000 C   0  0  2  0  0  0
   13.2938   -9.5009    0.0000 C   0  0
    9.7748  -10.4298    0.0000 O   0  0
   14.5708   -8.9326    0.0000 O   0  0
   13.9588  -11.9586    0.0000 C   0  0
   15.3588  -11.9586    0.0000 C   0  0
   16.0563  -13.1669    0.0000 C   0  0
   16.0463  -10.7672    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  3 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 15 20  2  0
  7 21  2  0
  4 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 27 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 25 34  1  0
 23 35  1  0
 34 36  2  0
 33 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <Source_Id>
C11688

> <Synonyms>
Asperlicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asperlicin

> <Canonical_Smiles>
CC(C)C[C@@H]1NC2N(C1=O)c3ccccc3C2(O)C[C@@H]4NC(=O)c5ccccc5N6C(=O)c7ccccc7N=C46

> <MMDid>
8594

> <Molecular_Formula>
C31H29N5O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.221955

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   20.7333  -16.1375    0.0000 C   0  0  2  0  0  0
   21.1458  -16.8541    0.0000 C   0  0
   21.5569  -16.1359    0.0000 C   0  0  2  0  0  0
   10.0792  -14.4083    0.0000 C   0  0
   10.7958  -13.9958    0.0000 C   0  0
   11.5125  -14.4041    0.0000 C   0  0  1  0  0  0
   12.2292  -13.9916    0.0000 C   0  0
   12.9458  -14.4000    0.0000 C   0  0
   13.6625  -13.9875    0.0000 C   0  0
   14.3792  -14.3958    0.0000 C   0  0
   15.0917  -13.9833    0.0000 C   0  0
   15.8083  -14.3916    0.0000 C   0  0
   16.5250  -13.9791    0.0000 C   0  0
   17.2417  -14.3875    0.0000 C   0  0
    9.3642  -13.9967    0.0000 C   0  0
   17.9590  -13.9727    0.0000 C   0  0
   13.6607  -13.1583    0.0000 C   0  0
   11.5143  -15.2333    0.0000 O   0  0
   10.7966  -15.6515    0.0000 C   0  0
   18.7875  -13.9708    0.0000 C   0  0
   19.5042  -14.3833    0.0000 C   0  0  1  0  0  0
   19.5911  -15.2105    0.0000 N   0  0
   20.4004  -15.3868    0.0000 C   0  0
   20.8128  -14.6701    0.0000 S   0  0
   20.2627  -14.0535    0.0000 C   0  0
   21.9667  -15.4166    0.0000 C   0  0
  6  7  1  0
 13 14  1  0
  4 15  2  0
  7  8  1  0
 14 16  1  0
  1  2  1  0
  9 17  1  0
  8  9  1  0
  6 18  1  1
  4  5  1  0
 18 19  1  0
  9 10  2  0
 16 20  2  0
  1  3  1  0
 21 20  1  6
 10 11  1  0
  5  6  1  0
 11 12  2  0
  3  2  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  1 23  1  1
 12 13  1  0
  3 26  1  1
M  END
> <Source_Id>
C11689

> <Synonyms>
Curacin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Curacin A

> <Canonical_Smiles>
CO[C@H](CC\C(=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]2C[C@@H]2C)\C)CC=C

> <MMDid>
8595

> <Molecular_Formula>
C23H35NOS

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.243935

$$$$

  SciTegic01210910582D

 14 16  0  0  1  0            999 V2000
    9.7266   -4.2742    0.0000 C   0  0
    9.0266   -4.6450    0.0000 C   0  0
    8.7266   -5.2867    0.0000 C   0  0  1  0  0  0
    9.4266   -5.0284    0.0000 C   0  0  2  0  0  0
   10.0307   -5.3450    0.0000 C   0  0
   10.3724   -4.6575    0.0000 C   0  0
    9.4682   -3.5867    0.0000 N   0  0
    6.5950   -6.5432    0.0000 C   0  0
    7.3131   -6.9493    0.0000 N   0  0
    8.0247   -6.5289    0.0000 C   0  0
    8.0161   -5.7061    0.0000 C   0  0
    7.2980   -5.3000    0.0000 C   0  0
    6.5885   -5.7167    0.0000 C   0  0
    5.8840   -6.9617    0.0000 Cl  0  0
  4  7  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  6  1  1  0
  8 14  1  0
  3 11  1  1
  1  7  1  0
M  END
> <Source_Id>
C11690

> <Synonyms>
Epibatidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epibatidine

> <Canonical_Smiles>
Clc1ccc(cn1)[C@H]2CC3CC[C@@H]2N3

> <MMDid>
8596

> <Molecular_Formula>
C11H13ClN2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07672571

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   10.0982   -8.9743    0.0000 C   0  0
   10.1229   -9.7573    0.0000 C   0  0
    8.7417   -9.0087    0.0000 C   0  0
    8.7688   -9.7917    0.0000 C   0  0
    9.4566  -10.1596    0.0000 C   0  0
    9.4106   -8.5979    0.0000 C   0  0
   12.0783   -9.2663    0.0000 C   0  0  2  0  0  0
   12.3900   -8.5511    0.0000 C   0  0  1  0  0  0
   11.9280   -7.9217    0.0000 C   0  0
   11.1545   -8.0096    0.0000 C   0  0
   10.5690   -7.4876    0.0000 N   0  0
    9.8913   -7.8810    0.0000 C   0  0
   10.0596   -8.6487    0.0000 C   0  0
   11.0451   -6.8690    0.0000 C   0  0
   12.8658   -7.9325    0.0000 C   0  0
   12.5452   -9.8915    0.0000 C   0  0
   13.3158   -9.8023    0.0000 O   0  0
   12.2310  -10.6073    0.0000 O   0  0
   13.7839  -10.4305    0.0000 C   0  0
   11.3045   -9.3561    0.0000 C   0  0
   10.8380   -8.7255    0.0000 C   0  0
   13.5792   -8.3417    0.0000 C   0  0
   13.5792   -9.1625    0.0000 C   0  0
   10.9046   -9.9310    0.0000 N   0  0
   11.6833   -9.9375    0.0000 C   0  0
   11.6792  -10.7125    0.0000 O   0  0
 12 13  1  0
 21 13  1  1
 11 14  1  0
  1  2  2  0
  8 15  1  0
 14 15  1  0
  3  4  1  0
  7 16  1  0
 20  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  1  1
 17 19  1  0
  9 10  1  0
  4  5  2  0
  5  2  1  0
 20 21  2  0
 21  1  1  0
  2 24  1  0
 24 20  1  0
  1  6  1  0
 15 22  2  0
  6  3  2  0
 22 23  1  0
 10 11  1  0
  7 25  1  1
 11 12  1  0
 25 26  1  0
M  END
> <Source_Id>
C11691

> <Synonyms>
Stemmadenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stemmadenine

> <Canonical_Smiles>
COC(=O)[C@@]1(CO)[C@H]2CCN(CCc3c1[nH]c4ccccc34)C/C/2=C/C

> <MMDid>
8597

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    9.7840   -8.6788    0.0000 C   0  0  2  0  0  0
   10.8665   -9.4735    0.0000 C   0  0
   11.3161   -8.7607    0.0000 C   0  0
   11.7043   -9.2401    0.0000 C   0  0
   12.0608   -9.0358    0.0000 N   0  0
   12.4903   -9.5554    0.0000 N   0  0
   12.8378   -8.8420    0.0000 C   0  0
    9.3302   -9.3916    0.0000 C   0  0
   10.1680   -9.1582    0.0000 C   0  0
   10.5245   -8.9539    0.0000 C   0  0
   10.1653   -8.2724    0.0000 O   0  0
   10.5302   -7.5853    0.0000 C   0  0
    9.7753   -7.8500    0.0000 O   0  0
   11.3073   -7.9079    0.0000 C   0  0  1  0  0  0
   10.5250   -6.7208    0.0000 O   0  5
    8.5875   -8.9583    0.0000 C   0  0
    7.8458   -9.3875    0.0000 O   0  0
    9.0145  -10.1922    0.0000 O   0  0
   11.4792  -10.0667    0.0000 O   0  0
   13.5292   -8.4417    0.0000 N   0  3
   12.0201   -7.4251    0.0000 O   0  0
   10.6917   -8.3500    0.0000 O   0  0
  1  8  1  0
  8  9  1  0
  1 10  1  0
  9  2  1  0
 10  3  1  0
 11 12  1  0
  9 11  1  0
  1 13  1  1
  3 14  1  0
 14 12  1  0
 12 13  1  0
  6  7  1  0
 12 15  1  0
  8 16  1  0
 16 17  1  0
  2  3  1  0
  8 18  1  0
  2  4  1  0
  4 19  1  0
  3  5  1  0
  7 20  2  0
  4  6  1  0
 14 21  1  1
  5  7  1  0
 10 22  1  0
M  CHG  2  15  -1  20   1
M  END
> <Source_Id>
C11692

> <Synonyms>
Tetrodotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrodotoxin

> <Canonical_Smiles>
OCC1(O)[C@H]2OC3([O-])OC1C4C(O)NC(=[NH2+])NC4(C2O)[C@@H]3O

> <MMDid>
8598

> <Molecular_Formula>
C11H17N3O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.101567

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
    3.0592   -2.4876    0.0000 C   0  0
    3.7764   -2.9083    0.0000 N   0  0
    3.0626   -1.6600    0.0000 C   0  0
    2.3488   -2.9049    0.0000 C   0  0
    3.7730   -3.7359    0.0000 C   0  0
    4.4971   -2.4945    0.0000 C   0  0
    3.7833   -1.2497    0.0000 C   0  0
    2.3488   -1.2462    0.0000 C   0  0
    1.6281   -2.4876    0.0000 C   0  0
    3.0557   -4.1428    0.0000 C   0  0
    4.4936   -4.1497    0.0000 C   0  0
    4.5005   -1.6635    0.0000 C   0  0
    1.6281   -1.6600    0.0000 C   0  0
    3.0523   -4.9738    0.0000 C   0  0
    4.4902   -4.9807    0.0000 C   0  0
    3.7695   -5.3911    0.0000 C   0  0
    3.7657   -6.2161    0.0000 F   0  0
    5.2158   -1.2524    0.0000 C   0  0
    3.7857   -0.4247    0.0000 O   0  0
    0.9134   -2.8997    0.0000 C   0  0
    5.9295   -1.6663    0.0000 O   0  0
    5.2174   -0.4274    0.0000 N   0  0
    0.2034   -2.4880    0.0000 C   0  0
   -0.5114   -2.9001    0.0000 C   0  0
   -0.5119   -3.7251    0.0000 N   0  0
    0.2023   -4.1380    0.0000 C   0  0
    0.9171   -3.7259    0.0000 C   0  0
  6 12  2  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 14 16  2  0
  7 12  1  0
  9 13  2  0
 15 16  1  0
 16 17  1  0
  1  2  1  0
 12 18  1  0
  1  3  1  0
  7 19  2  0
  1  4  2  0
  9 20  1  0
  2  5  1  0
 18 21  2  0
  2  6  1  0
 18 22  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <Source_Id>
C11694

> <Synonyms>
Quinoline-3-carboxamides

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinoline-3-carboxamides

> <Canonical_Smiles>
NC(=O)C1=CN(c2ccc(F)cc2)c3cc(ccc3C1=O)c4ccncc4

> <MMDid>
8599

> <Molecular_Formula>
C21H14FN3O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1070052

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    2.1732   -4.6480    0.0000 C   0  0
    3.0010   -4.6480    0.0000 C   0  0
    1.4557   -5.0637    0.0000 C   0  0
    3.7225   -5.0637    0.0000 C   0  0
    0.7376   -4.6480    0.0000 C   0  0
    4.4441   -4.6480    0.0000 C   0  0
   -0.0936   -4.6480    0.0000 C   0  0
    5.2720   -4.6480    0.0000 C   0  0
   -0.8083   -5.0637    0.0000 C   0  0
    5.9935   -5.0637    0.0000 C   0  0
   -1.5292   -4.6480    0.0000 C   0  0
    6.7074   -4.6480    0.0000 C   0  0
   -2.2508   -5.0637    0.0000 C   0  0
    7.5388   -4.6480    0.0000 C   0  0
   -2.9689   -4.6480    0.0000 C   0  0
    8.2603   -5.0637    0.0000 C   0  0
   -2.9689   -3.8159    0.0000 O   0  0
    8.9784   -4.6480    0.0000 C   0  0
    9.6958   -5.0637    0.0000 C   0  0
   10.4139   -4.6480    0.0000 C   0  0
   11.1314   -5.0637    0.0000 C   0  0
   -3.6843   -5.0610    0.0000 N   0  0
   -4.4030   -4.6463    0.0000 C   0  0
   -5.1184   -5.0592    0.0000 C   0  0
   -5.8371   -4.6403    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
  1  2  2  0
 22 23  1  0
  1  3  1  0
 23 24  1  0
  2  4  1  0
 24 25  1  0
M  END
> <Source_Id>
C11695
HMDB04080
LMFA08040001

> <Synonyms>
Anandamide
 Arachidonylethanolamide
 N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide
Anandamide
LMFA08040001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Anandamide

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
8600

> <Molecular_Formula>
C22H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.282429

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   25.5326  -19.6783    0.0000 C   0  0
   26.7378  -18.9587    0.0000 C   0  0
   24.3098  -18.9936    0.0000 C   0  0
   25.5501  -21.0765    0.0000 O   0  0
   26.7145  -17.5602    0.0000 C   0  0
   24.2923  -17.5954    0.0000 C   0  0
   24.3449  -21.7904    0.0000 C   0  0
   25.4917  -16.8758    0.0000 C   0  0
   23.1280  -21.1117    0.0000 C   0  0  2  0  0  0
   25.4683  -15.4773    0.0000 N   0  0
   21.9226  -21.8255    0.0000 C   0  0
   23.1046  -19.7074    0.0000 O   0  0
   26.6677  -14.7577    0.0000 C   0  0
   20.6998  -21.1410    0.0000 N   0  0
   27.8904  -15.4364    0.0000 C   0  0
   26.6443  -13.3535    0.0000 O   0  0
   19.5004  -21.8606    0.0000 C   0  0
   18.2775  -21.1761    0.0000 C   0  0
   19.5180  -23.2589    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  6
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
  6  8  2  0
M  END
> <Source_Id>
C11696
DB01297

> <Synonyms>
Practolol
Practolol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Practolol

> <Canonical_Smiles>
CC(C)NC[C@H](O)COc1ccc(NC(=O)C)cc1

> <MMDid>
8601

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   27.5063  -22.2416    0.0000 O   0  0
   28.7144  -21.5417    0.0000 C   0  0
   28.7144  -20.1419    0.0000 C   0  0  2  0  0  0
   27.5063  -19.4420    0.0000 C   0  0  2  0  0  0
   27.5080  -18.0421    0.0000 N   0  0
   28.6452  -17.2139    0.0000 C   0  0
   28.2144  -15.8819    0.0000 C   0  0
   26.8145  -15.8802    0.0000 C   0  0
   26.3801  -17.2110    0.0000 C   0  0
   29.9765  -17.6466    0.0000 O   0  0
   26.2911  -21.5417    0.0000 C   0  0
   26.2911  -20.1419    0.0000 C   0  0
   25.0787  -19.4420    0.0000 C   0  0
   23.8664  -20.1419    0.0000 C   0  0
   23.8664  -21.5417    0.0000 C   0  0
   25.0787  -22.2416    0.0000 C   0  0
   22.6542  -19.4420    0.0000 C   0  0
   21.4524  -18.7208    0.0000 N   0  0
   29.9271  -22.2408    0.0000 C   0  0
   29.9179  -20.8347    0.0000 C   0  0
   29.9271  -19.4428    0.0000 O   0  0
  4 12  1  0
  6 10  2  0
  4  5  1  1
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
 17 18  3  0
  7  8  1  0
  2 19  1  0
  8  9  1  0
  2 20  1  0
  9  5  1  0
  3 21  1  6
M  END
> <Source_Id>
C11697

> <Synonyms>
Levcromakalim
 (-)-Cromakalim

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levcromakalim

> <Canonical_Smiles>
CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N

> <MMDid>
8602

> <Molecular_Formula>
C16H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.131743

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    3.3833   -5.6708    0.0000 C   0  0
    3.3833   -6.5000    0.0000 C   0  0
    4.1037   -6.9167    0.0000 C   0  0
    4.1037   -5.2583    0.0000 C   0  0
    4.8199   -5.6708    0.0000 C   0  0
    4.8163   -6.5000    0.0000 C   0  0
    5.5332   -6.9197    0.0000 C   0  0
    6.2494   -6.5061    0.0000 C   0  0
    6.2530   -5.6769    0.0000 C   0  0
    5.5403   -5.2614    0.0000 C   0  0
    4.1047   -4.4292    0.0000 O   0  0
    4.1056   -7.7458    0.0000 F   0  0
    6.9733   -5.2675    0.0000 N   0  0
    7.6902   -5.6830    0.0000 C   0  0
    6.9769   -4.4383    0.0000 C   0  0
    7.6867   -6.5122    0.0000 C   0  0
    8.4036   -6.9319    0.0000 C   0  0
    6.2600   -4.0186    0.0000 C   0  0
    6.2635   -3.1895    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
  3 12  1  0
  2  3  1  0
  9 13  1  0
  3  6  2  0
 13 14  1  0
  5  4  2  0
 13 15  1  0
  4  1  1  0
 14 16  1  0
  5  6  1  0
 16 17  1  0
  6  7  1  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
M  END
> <Source_Id>
C11698

> <Synonyms>
UH-301

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UH-301

> <Canonical_Smiles>
CCCN(CCC)C1CCc2c(F)ccc(O)c2C1

> <MMDid>
8603

> <Molecular_Formula>
C16H24FNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.1841922

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    5.8608   -6.7205    0.0000 C   0  0
    5.1442   -6.3034    0.0000 N   0  0
    5.1466   -5.4712    0.0000 C   0  0
    5.8669   -5.0619    0.0000 C   0  0
    6.5835   -5.4791    0.0000 C   0  0
    6.5798   -6.3055    0.0000 C   0  0
    7.2969   -6.7218    0.0000 C   0  0
    8.0180   -6.3094    0.0000 C   0  0
    7.3013   -5.0650    0.0000 C   0  0
    5.8583   -7.5456    0.0000 C   0  0
    6.5751   -7.9623    0.0000 C   0  0
    5.1405   -7.9594    0.0000 C   0  0
    4.4305   -5.0532    0.0000 C   0  0
    7.3043   -4.2369    0.0000 C   0  0
    8.0219   -3.8229    0.0000 C   0  0
    8.7389   -4.2395    0.0000 C   0  0
    8.7380   -5.0702    0.0000 C   0  0
    8.0168   -5.4821    0.0000 C   0  0
    3.7162   -5.4641    0.0000 C   0  0
    3.0002   -5.0460    0.0000 C   0  0
    3.0026   -4.2154    0.0000 C   0  0
    3.7248   -3.8048    0.0000 C   0  0
    4.4408   -4.2228    0.0000 C   0  0
    8.7351   -6.7257    0.0000 C   0  0  1  0  0  0
    9.4495   -6.3078    0.0000 O   0  0
   10.1667   -6.7240    0.0000 C   0  0
   10.1662   -7.5547    0.0000 C   0  0
    9.4451   -7.9671    0.0000 C   0  0  1  0  0  0
    8.7280   -7.5508    0.0000 C   0  0
   10.8877   -6.3117    0.0000 O   0  0
    9.4602   -3.8275    0.0000 F   0  0
    9.4447   -8.7978    0.0000 O   0  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  9  2  0
  5  9  1  0
  3  4  1  0
  1 10  1  0
  4  5  2  0
 10 11  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 13  2  0
  5  6  1  0
 24  8  1  1
 10 12  1  0
  6  1  2  0
  3 13  1  0
  6  7  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  1  2  1  0
 26 30  2  0
  7  8  2  0
 16 31  1  0
  2  3  2  0
 28 32  1  6
M  END
> <Source_Id>
C11699

> <Synonyms>
HR 780
 Glenvastatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HR 780

> <Canonical_Smiles>
CC(C)c1nc(cc(c1\C=C\[C@@H]2C[C@@H](O)CC(=O)O2)c3ccc(F)cc3)c4ccccc4

> <MMDid>
8604

> <Molecular_Formula>
C27H26FNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.1896722

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
    6.2360   -5.9843    0.0000 C   0  0  1  0  0  0
    6.8967   -6.3586    0.0000 C   0  0  1  0  0  0
    5.7657   -6.5000    0.0000 C   0  0  1  0  0  0
    6.2360   -5.2208    0.0000 C   0  0  2  0  0  0
    7.5573   -5.9843    0.0000 C   0  0  2  0  0  0
    7.5849   -6.7992    0.0000 C   0  0
    6.8898   -7.1841    0.0000 O   0  0
    4.2901   -6.4897    0.0000 C   0  0  1  0  0  0
    5.7720   -7.7585    0.0000 O   0  0
    5.2356   -4.5843    0.0000 C   0  0
    6.8967   -4.8422    0.0000 C   0  0  2  0  0  0
    6.2877   -4.4567    0.0000 C   0  0
    8.2007   -6.4172    0.0000 O   0  0
    7.5573   -5.2208    0.0000 C   0  0
    7.6022   -7.6005    0.0000 C   0  0
    4.2901   -5.7221    0.0000 C   0  0
    3.6294   -6.8751    0.0000 C   0  0
    4.2797   -7.2323    0.0000 O   0  0
    5.1086   -8.1302    0.0000 C   0  0
    3.6329   -4.5877    0.0000 C   0  0  1  0  0  0
    5.2494   -3.7486    0.0000 O   0  0
    6.9001   -4.0748    0.0000 O   0  0
    8.3172   -7.1978    0.0000 C   0  0
    7.5953   -8.4261    0.0000 O   0  0
    3.6294   -5.3477    0.0000 C   0  0
    4.9301   -5.1415    0.0000 C   0  0
    4.9638   -6.0636    0.0000 C   0  0
    2.9689   -6.4897    0.0000 C   0  0  1  0  0  0
    5.0983   -8.8935    0.0000 C   0  0
    4.4549   -7.7419    0.0000 O   0  0
    2.9723   -4.2065    0.0000 O   0  0
    2.9689   -5.7221    0.0000 C   0  0
    2.2618   -6.8351    0.0000 O   0  0
    4.4376   -9.2652    0.0000 C   0  0
    5.7623   -9.2824    0.0000 C   0  0
    2.3124   -5.3477    0.0000 C   0  0
    4.4238  -10.0259    0.0000 C   0  0
    5.7485  -10.0424    0.0000 C   0  0
    5.0845  -10.4210    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  4 12  1  1
  5 13  1  1
  5 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  0
 10 21  2  0
 11 22  1  1
 15 23  1  0
 15 24  2  0
 16 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
 19 30  2  0
 20 31  1  1
 25 32  2  0
 28 33  1  6
 29 34  2  0
 29 35  1  0
 32 36  1  0
 34 37  1  0
 35 38  2  0
 37 39  2  0
  6 13  1  0
 11 14  1  0
 20 25  1  0
 28 32  1  0
 38 39  1  0
M  END
> <Source_Id>
C11700

> <Synonyms>
10-Deacetylbaccatin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Deacetylbaccatin III

> <Canonical_Smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C([C@@H](O)C3=O)C5(C)C)C

> <MMDid>
8605

> <Molecular_Formula>
C29H36O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.23085

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    0.9712   -2.1879    0.0000 C   0  0
    0.9712   -3.5603    0.0000 C   0  0
    1.6643   -1.7845    0.0000 C   0  0
    0.2712   -1.7845    0.0000 C   0  0
    0.2747   -3.9638    0.0000 C   0  0
    1.6678   -3.9638    0.0000 C   0  0
    0.9712   -4.3638    0.0000 O   0  0
    1.6643   -0.9810    0.0000 C   0  0
    2.3643   -2.1879    0.0000 Cl  0  0
    0.2712   -0.9810    0.0000 C   0  0
   -0.4253   -3.5603    0.0000 N   0  0
    2.3678   -3.5569    0.0000 N   0  0
    0.9712   -0.5776    0.0000 C   0  0
   -0.5046   -2.7603    0.0000 C   0  0
   -1.1529   -3.8879    0.0000 N   0  0
    2.4436   -2.7638    0.0000 C   0  0
    3.0954   -3.8879    0.0000 N   0  0
    0.9712    0.2293    0.0000 Cl  0  0
   -1.2908   -2.5948    0.0000 N   0  0
   -1.6943   -3.2948    0.0000 C   0  0
    3.2299   -2.5914    0.0000 N   0  0
    3.6367   -3.2914    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  8 13  2  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  2  0
 10 13  1  0
 19 20  1  0
 21 22  1  0
M  END
> <Source_Id>
C11701

> <Synonyms>
UK-47265

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UK-47265

> <Canonical_Smiles>
OC(Cn1cncn1)(Cn2cncn2)c3ccc(Cl)cc3Cl

> <MMDid>
8606

> <Molecular_Formula>
C13H12Cl2N6O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.04496442

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   30.5200  -16.7300    0.0000 C   0  0
   30.5200  -18.1300    0.0000 C   0  0
   31.7100  -18.8300    0.0000 C   0  0
   32.9700  -18.1300    0.0000 C   0  0
   32.9700  -16.7300    0.0000 C   0  0
   31.7100  -16.0300    0.0000 C   0  0
   31.7100  -14.6300    0.0000 Cl  0  0
   29.3300  -16.0300    0.0000 Cl  0  0
   29.3300  -18.8300    0.0000 O   0  0
   28.1400  -18.1300    0.0000 C   0  0
   26.9500  -18.8300    0.0000 C   0  0
   25.7600  -18.1300    0.0000 O   0  0
   26.9500  -20.2300    0.0000 O   0  0
   34.1600  -16.0300    0.0000 C   0  0
   35.4200  -16.7300    0.0000 C   0  0
   34.1600  -14.6300    0.0000 O   0  0
   35.4200  -18.1300    0.0000 C   0  0
   36.7500  -18.5500    0.0000 C   0  0
   37.5900  -17.4300    0.0000 C   0  0
   36.7500  -16.3100    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  1  0
M  END
> <Source_Id>
C11702
D02386
DB04831

> <Synonyms>
Tienilic acid
 Ticrynafen
Ticrynafen (USAN)
 Tienilic acid (INN)
 Selacryn (TN)
Ticrynafen

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tienilic acid

> <Canonical_Smiles>
OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl

> <MMDid>
8607

> <Molecular_Formula>
C13H8Cl2O4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.95203642

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   21.9292  -16.7156    0.0000 C   0  0
   21.9292  -18.1316    0.0000 C   0  0
   20.7113  -16.0163    0.0000 C   0  0
   23.1354  -16.0163    0.0000 C   0  0  2  0  0  0
   20.7113  -18.8426    0.0000 C   0  0
   19.4991  -16.7156    0.0000 C   0  0
   24.3475  -16.7099    0.0000 C   0  0
   23.1354  -14.6178    0.0000 O   0  0
   19.4991  -18.1316    0.0000 C   0  0
   25.5478  -16.0106    0.0000 N   0  0
   18.2871  -18.8192    0.0000 O   0  0
   18.2918  -16.0184    0.0000 O   0  0
   26.7580  -16.7029    0.0000 C   0  0
   27.9625  -16.0011    0.0000 C   0  0
   26.7634  -18.0971    0.0000 C   0  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  1
  5  9  2  0
  7 10  1  0
  9 11  1  0
  6  9  1  0
  6 12  1  0
  1  2  2  0
 10 13  1  0
  1  3  1  0
 13 14  1  0
  1  4  1  0
 13 15  1  0
M  END
> <Source_Id>
C11703

> <Synonyms>
L-Isoprenaline
 Levisoprenaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Isoprenaline

> <Canonical_Smiles>
CC(C)NC[C@H](O)c1ccc(O)c(O)c1

> <MMDid>
8608

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    9.7836   -4.9738    0.0000 C   0  0
   10.6043   -4.9738    0.0000 C   0  0
    9.3043   -5.6359    0.0000 C   0  0
    9.5250   -4.1876    0.0000 C   0  0
   11.0836   -5.6359    0.0000 C   0  0
   10.8595   -4.1876    0.0000 S   0  0
    8.4802   -5.6290    0.0000 C   0  0
    9.7043   -6.3497    0.0000 C   0  0
   10.1940   -3.7048    0.0000 C   0  0
   10.6871   -6.3531    0.0000 C   0  0
   11.9112   -5.6221    0.0000 C   0  0
    8.0629   -6.3359    0.0000 C   0  0
    9.2905   -7.0566    0.0000 C   0  0
   11.1112   -7.0566    0.0000 C   0  0
   12.3285   -6.3255    0.0000 C   0  0
    8.4698   -7.0497    0.0000 C   0  0
   11.9285   -7.0428    0.0000 C   0  0
    8.0526   -7.7566    0.0000 S   0  0
   12.3526   -7.7462    0.0000 F   0  0
    7.4905   -8.4980    0.0000 C   0  0
    8.7353   -8.2186    0.0000 O   0  0
    7.3664   -7.2531    0.0000 O   0  0
   10.1875   -2.8792    0.0000 Br  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 18 22  2  0
  6  9  1  0
 13 16  2  0
 15 17  1  0
  9 23  1  0
M  END
> <Source_Id>
C11704

> <Synonyms>
DuP 697

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DuP 697

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)c2cc(Br)sc2c3ccc(F)cc3

> <MMDid>
8609

> <Molecular_Formula>
C17H12BrFO2S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.9446128

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    9.9086   -4.1280    0.0000 N   0  0
   10.7293   -4.1280    0.0000 C   0  0
    9.4293   -4.7901    0.0000 C   0  0
    9.6500   -3.3418    0.0000 N   0  0
   11.2086   -4.7901    0.0000 C   0  0
   10.9845   -3.3418    0.0000 C   0  0
    8.6052   -4.7832    0.0000 C   0  0
    9.8293   -5.5039    0.0000 C   0  0
   10.3190   -2.8590    0.0000 C   0  0
   10.8121   -5.5073    0.0000 C   0  0
   12.0362   -4.7763    0.0000 C   0  0
    8.1879   -5.4901    0.0000 C   0  0
    9.4155   -6.2108    0.0000 C   0  0
   10.3190   -2.0384    0.0000 C   0  0
   11.2362   -6.2108    0.0000 C   0  0
   12.4535   -5.4797    0.0000 C   0  0
    8.5948   -6.2039    0.0000 C   0  0
   10.3155   -1.3073    0.0000 F   0  0
    9.4431   -2.0487    0.0000 F   0  0
   11.1466   -2.0487    0.0000 F   0  0
   12.0535   -6.1970    0.0000 C   0  0
    8.1776   -6.9108    0.0000 S   0  0
   12.4776   -6.9004    0.0000 F   0  0
    7.6155   -7.6522    0.0000 C   0  0
    8.8603   -7.3728    0.0000 O   0  0
    7.4914   -6.4073    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 14 20  1  0
 15 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
 22 26  2  0
  6  9  1  0
 13 17  2  0
 16 21  1  0
M  END
> <Source_Id>
C11705

> <Synonyms>
SC-58125

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SC-58125

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(F)cc3)C(F)(F)F

> <MMDid>
8610

> <Molecular_Formula>
C17H12F4N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.0555618

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    6.6544   -4.1238    0.0000 C   0  0
    7.4751   -4.1238    0.0000 C   0  0
    6.1751   -4.7859    0.0000 C   0  0
    6.3958   -3.3376    0.0000 C   0  0
    7.9544   -4.7859    0.0000 C   0  0
    7.7303   -3.3376    0.0000 C   0  0
    5.3510   -4.7790    0.0000 C   0  0
    6.5751   -5.4997    0.0000 C   0  0
    7.0648   -2.8548    0.0000 C   0  0
    7.5579   -5.5031    0.0000 C   0  0
    8.7820   -4.7721    0.0000 C   0  0
    4.9337   -5.4859    0.0000 C   0  0
    6.1613   -6.2066    0.0000 C   0  0
    7.9820   -6.2066    0.0000 C   0  0
    9.1993   -5.4755    0.0000 C   0  0
    5.3406   -6.1997    0.0000 C   0  0
    8.7993   -6.1928    0.0000 C   0  0
    4.9234   -6.9066    0.0000 S   0  0
    9.2234   -6.8962    0.0000 F   0  0
    4.3613   -7.6480    0.0000 C   0  0
    5.6061   -7.3686    0.0000 O   0  0
    4.2372   -6.4031    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 18 22  2  0
  6  9  1  0
 13 16  2  0
 15 17  1  0
M  END
> <Source_Id>
C11706

> <Synonyms>
SC-57666

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SC-57666

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)C2=C(CCC2)c3ccc(F)cc3

> <MMDid>
8611

> <Molecular_Formula>
C18H17FO2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.0933292

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   -0.7208   -5.8958    0.0000 C   0  0
   -0.7208   -6.7250    0.0000 C   0  0
   -0.0005   -7.1417    0.0000 C   0  0
   -0.0005   -5.4833    0.0000 C   0  0
    0.7157   -5.8958    0.0000 C   0  0
    0.7122   -6.7250    0.0000 C   0  0
    1.4290   -7.1447    0.0000 C   0  0
    2.1494   -6.7311    0.0000 C   0  0
    2.1530   -5.9019    0.0000 C   0  0
    1.4361   -5.4864    0.0000 C   0  0
    2.8692   -5.4925    0.0000 C   0  0
    3.5860   -5.9080    0.0000 C   0  0
    2.8727   -4.6633    0.0000 O   0  0
    4.3064   -5.4986    0.0000 N   0  0
    5.0233   -5.9141    0.0000 C   0  0
    5.7437   -5.5047    0.0000 C   0  0
    5.0198   -6.7433    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 15 16  1  0
  5  6  1  0
 15 17  1  0
M  END
> <Source_Id>
C11707

> <Synonyms>
Pronethalol
 Pronetalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pronethalol

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc2ccccc2c1

> <MMDid>
8612

> <Molecular_Formula>
C15H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.146664

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   21.5627  -15.7225    0.0000 S   0  0
   20.3656  -15.0205    0.0000 C   0  0
   22.2647  -14.5252    0.0000 O   0  0
   20.8528  -16.9215    0.0000 O   0  0
   22.7774  -16.4281    0.0000 C   0  0
   22.7632  -17.8306    0.0000 C   0  0
   23.9778  -18.5361    0.0000 C   0  0
   23.9863  -15.7250    0.0000 C   0  0
   25.2008  -16.4307    0.0000 C   0  0
   25.1925  -17.8309    0.0000 C   0  0
   26.3975  -18.5394    0.0000 O   0  0
   26.4205  -15.7423    0.0000 C   0  0
   27.6254  -16.4507    0.0000 N   0  0
   28.8108  -18.5541    0.0000 C   0  0
   28.8378  -15.7616    0.0000 C   0  0
   30.0396  -16.4705    0.0000 C   0  0
   30.0287  -17.8751    0.0000 N   0  0
   31.3513  -18.3189    0.0000 C   0  0
   32.1916  -17.1959    0.0000 C   0  0
   31.3765  -16.0559    0.0000 C   0  0
   26.3590  -14.3351    0.0000 O   0  0
   28.8648  -19.9614    0.0000 C   0  0
   26.3829  -19.9432    0.0000 C   0  0
   19.1399  -15.7184    0.0000 C   0  0
 13 12  1  0
 12  9  1  0
  1  4  2  0
  5  6  2  0
  6  7  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  1  5  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
  1  2  1  0
 12 21  2  0
  1  3  2  0
 14 22  1  0
  9 10  1  0
 10 11  1  0
 11 23  1  0
  2 24  1  0
M  END
> <Source_Id>
C11708

> <Synonyms>
Sultopride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sultopride

> <Canonical_Smiles>
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)CC

> <MMDid>
8613

> <Molecular_Formula>
C17H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.161329

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   -1.4504   -5.2166    0.0000 S   0  0
   -2.2487   -5.2166    0.0000 C   0  0
   -1.4504   -4.4141    0.0000 O   0  0
   -1.4539   -6.0182    0.0000 O   0  0
   -0.6421   -5.2132    0.0000 C   0  0
   -0.2390   -5.9107    0.0000 C   0  0
    0.5693   -5.9074    0.0000 C   0  0
   -0.2448   -4.5110    0.0000 C   0  0
    0.5636   -4.5076    0.0000 C   0  0
    0.9648   -5.2065    0.0000 C   0  0
    1.7690   -5.2075    0.0000 O   0  0
    0.9665   -3.8098    0.0000 C   0  0
    1.7707   -3.8107    0.0000 N   0  0
    2.9730   -4.5111    0.0000 C   0  0
    2.1739   -3.1188    0.0000 C   0  0
    2.9767   -3.1209    0.0000 C   0  0
    3.3822   -3.8185    0.0000 N   0  0
    4.1714   -3.6538    0.0000 C   0  0
    4.2556   -2.8519    0.0000 C   0  0
    3.5211   -2.5231    0.0000 C   0  0
    3.3767   -5.2158    0.0000 C   0  0
   -2.6528   -4.5146    0.0000 C   0  0
    0.5632   -3.1115    0.0000 C   0  0
    1.7716   -2.4157    0.0000 C   0  0
    2.1723   -5.9058    0.0000 C   0  0
 12  9  1  0
  1  4  2  0
  5  6  2  0
  6  7  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  1  5  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
  1  2  1  0
 14 21  1  0
  1  3  2  0
  2 22  1  0
  9 10  1  0
 12 23  2  0
 10 11  1  0
 15 24  2  0
 23 24  1  0
 13 12  1  0
 11 25  1  0
M  END
> <Source_Id>
C11709

> <Synonyms>
DU 122290

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DU 122290

> <Canonical_Smiles>
CCN1CCCC1c2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC

> <MMDid>
8614

> <Molecular_Formula>
C19H26N2O3S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.166414

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   24.7801  -15.3443    0.0000 C   0  0
   23.9377  -14.2343    0.0000 C   0  0
   24.2730  -12.8770    0.0000 C   0  0
   25.5344  -12.2988    0.0000 N   0  0
   26.1863  -15.2995    0.0000 N   0  0
   26.7884  -12.9213    0.0000 C   0  0
   27.0750  -14.2904    0.0000 C   0  0  1  0  0  0
   23.2656  -11.9083    0.0000 C   0  0
   21.9231  -12.2966    0.0000 C   0  0
   21.5878  -13.6538    0.0000 C   0  0
   22.5953  -14.6222    0.0000 C   0  0
   24.1454  -16.5944    0.0000 C   0  0
   22.7433  -16.5944    0.0000 C   0  0
   25.5561  -10.9234    0.0000 C   0  0
   22.0431  -17.8073    0.0000 C   0  0
   22.7433  -19.0201    0.0000 C   0  0
   24.1454  -19.0201    0.0000 C   0  0
   24.8456  -17.8073    0.0000 C   0  0
   28.2879  -14.9906    0.0000 N   0  0
   29.5007  -14.2904    0.0000 C   0  0
   27.8980  -12.0633    0.0000 O   0  0
   30.6940  -14.9795    0.0000 C   0  0
   29.5009  -12.8843    0.0000 O   0  0
   30.6749  -16.3870    0.0000 N   0  0
   32.0006  -16.8383    0.0000 C   0  0
   32.8396  -15.7170    0.0000 C   0  0
   32.0323  -14.5726    0.0000 C   0  0
   34.2401  -15.7170    0.0000 C   0  0
   34.9266  -16.9055    0.0000 C   0  0
   34.2428  -18.0900    0.0000 C   0  0
   32.8395  -18.0901    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  1 12  1  0
 12 13  1  0
  4 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  2  0
  7 19  1  1
 19 20  1  0
  6 21  2  0
 20 22  1  0
 20 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 25  2  0
M  END
> <Source_Id>
C11710

> <Synonyms>
Devazepide
 MK-329

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Devazepide

> <Canonical_Smiles>
CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c4ccccc4)c5ccccc15

> <MMDid>
8615

> <Molecular_Formula>
C25H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.158626

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   10.2240   -7.7968    0.0000 C   0  0  2  0  0  0
   10.8944   -8.2778    0.0000 C   0  0
   10.6418   -9.0659    0.0000 C   0  0
    9.8143   -9.0684    0.0000 C   0  0
    9.5581   -8.2849    0.0000 N   0  0
    8.8438   -7.8720    0.0000 C   0  0
    8.1291   -8.2843    0.0000 C   0  0
    7.4149   -7.8714    0.0000 C   0  0
    6.7002   -8.2835    0.0000 C   0  0
    5.9859   -7.8707    0.0000 O   0  0
    6.6998   -9.1085    0.0000 O   0  0
    8.8442   -7.0470    0.0000 O   0  0
   10.2202   -6.9718    0.0000 C   0  0
    9.5058   -6.5630    0.0000 O   0  0
   10.9347   -6.5564    0.0000 O   0  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
  9 11  2  0
  6 12  2  0
  5  6  1  0
  1 13  1  6
  1  2  1  0
  6  7  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C11711

> <Synonyms>
Succinyl proline
 Succinyl-L-proline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Succinyl proline

> <Canonical_Smiles>
OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O

> <MMDid>
8616

> <Molecular_Formula>
C9H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.079374

$$$$

  SciTegic01210910582D

 79 85  0  0  1  0            999 V2000
   32.8509  -22.1950    0.0000 N   0  0
   32.4865  -23.5368    0.0000 C   0  0
   33.6360  -24.2912    0.0000 C   0  0
   34.7196  -23.4267    0.0000 C   0  0
   34.2329  -22.2040    0.0000 C   0  0  1  0  0  0
   30.4533  -19.4081    0.0000 N   0  0
   31.6538  -20.1120    0.0000 C   0  0  1  0  0  0
   32.8670  -19.4181    0.0000 C   0  0  2  0  0  0
   31.6482  -21.5026    0.0000 C   0  0
   30.4418  -22.1894    0.0000 O   0  0
   32.8728  -18.0275    0.0000 C   0  0
   34.0677  -20.1218    0.0000 C   0  0
   29.2415  -20.0971    0.0000 C   0  0
   28.2627  -19.1133    0.0000 C   0  0  1  0  0  0
   26.9304  -19.5383    0.0000 N   0  0
   28.6964  -17.7778    0.0000 C   0  0
   30.0465  -17.3451    0.0000 C   0  0
   30.0152  -15.9389    0.0000 C   0  0
   28.7911  -15.1587    0.0000 O   0  0
   31.2607  -15.2746    0.0000 N   0  0
   24.1977  -20.4437    0.0000 N   0  0
   25.2796  -21.2934    0.0000 C   0  0  1  0  0  0
   23.0619  -21.2363    0.0000 C   0  0
   24.8327  -22.6099    0.0000 C   0  0
   23.4814  -22.6436    0.0000 C   0  0
   26.6099  -20.8935    0.0000 C   0  0
   27.6701  -21.8670    0.0000 O   0  0
   24.2348  -19.0535    0.0000 C   0  0
   25.4563  -18.3871    0.0000 O   0  0
   24.3175  -16.1205    0.0000 C   0  0
   24.5525  -14.7496    0.0000 C   0  0
   25.8506  -14.2745    0.0000 N   0  0
   25.8395  -12.8778    0.0000 C   0  0
   24.5952  -12.1626    0.0000 N   0  0
   26.9860  -12.1812    0.0000 N   0  0
   18.6982  -19.3291    0.0000 N   0  0
   19.8091  -20.1554    0.0000 C   0  0  1  0  0  0
   17.5858  -20.1515    0.0000 C   0  0
   19.3845  -21.4817    0.0000 C   0  0
   18.0338  -21.4821    0.0000 C   0  0
   21.1240  -19.7252    0.0000 C   0  0
   22.2009  -20.6734    0.0000 O   0  0
   18.6955  -17.9385    0.0000 C   0  0
   17.4910  -17.2492    0.0000 C   0  0  2  0  0  0
   17.4882  -15.8489    0.0000 C   0  0
   18.8014  -15.3778    0.0000 C   0  0
   19.1961  -13.9665    0.0000 C   0  0
   19.9556  -16.1625    0.0000 C   0  0
   20.6211  -14.0268    0.0000 C   0  0
   21.0762  -15.3080    0.0000 N   0  0
   21.3151  -12.7853    0.0000 C   0  0
   20.5839  -11.5572    0.0000 C   0  0
   19.1511  -11.5179    0.0000 C   0  0
   18.4643  -12.8223    0.0000 C   0  0
   16.2818  -17.9431    0.0000 N   0  0
   15.0771  -17.2536    0.0000 C   0  0
   13.7673  -19.3295    0.0000 C   0  0
   13.8844  -17.9512    0.0000 C   0  0  2  0  0  0
   12.4115  -19.6236    0.0000 C   0  0
   12.6131  -17.3915    0.0000 N   0  0
   11.7234  -18.4044    0.0000 C   0  0
   15.0862  -15.8188    0.0000 O   0  0
   19.8977  -17.2446    0.0000 O   0  0
   21.4045  -18.3631    0.0000 N   0  0
   22.7233  -17.9214    0.0000 C   0  0  1  0  0  0
   23.0038  -16.5591    0.0000 C   0  0
   28.8762  -21.4463    0.0000 O   0  0
   35.4283  -21.4323    0.0000 C   0  0
   36.6378  -22.1132    0.0000 N   0  0
   35.4157  -20.0417    0.0000 O   0  0
   34.0792  -17.3407    0.0000 C   0  0
   36.8004  -23.4966    0.0000 C   0  0
   38.1632  -23.7679    0.0000 C   0  0
   38.8439  -22.5582    0.0000 C   0  0
   37.8994  -21.5351    0.0000 C   0  0  1  0  0  0
   38.1864  -20.1726    0.0000 C   0  0
   39.5053  -19.7305    0.0000 O   0  0
   37.1404  -19.2525    0.0000 O   0  0
   10.3401  -18.2611    0.0000 O   0  0
 38 40  1  0
 39 40  1  0
 41 42  2  0
 37 41  1  0
  8 11  1  0
  8 12  1  6
  9  1  1  0
 13  6  1  0
 22 21  1  0
 21 23  1  0
 22 24  1  6
 23 25  1  0
 24 25  1  0
 26 27  2  0
 22 26  1  0
 44 45  1  1
 46 47  1  0
 46 48  2  0
 47 49  2  0
 48 50  1  0
 49 50  1  0
 45 46  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 47  1  0
  1  2  1  0
 44 55  1  0
 44 43  1  0
 21 28  1  0
 55 56  1  0
  6  7  1  0
 28 29  2  0
  2  3  1  0
  7  8  1  1
  3  4  1  0
  7  9  1  0
 58 57  1  6
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 61  1  0
 56 62  2  0
 58 56  1  0
  5  4  1  6
 43 63  2  0
 43 36  1  0
 14 15  1  0
 41 64  1  0
 30 31  1  0
 64 65  1  0
 31 32  1  0
 65 66  1  1
 66 30  1  0
 65 28  1  0
 26 15  1  0
 14 13  1  0
 33 34  2  0
 13 67  2  0
 33 35  1  0
  5 68  1  0
 32 33  1  0
 68 69  1  0
 14 16  1  1
 68 70  2  0
 17 16  1  0
 11 71  1  0
 18 19  2  0
 17 18  1  0
 18 20  1  0
  9 10  2  0
 69 72  1  0
 72 73  1  0
 73 74  1  0
 75 74  1  6
 75 69  1  0
  5  1  1  0
 75 76  1  0
 37 36  1  0
 76 77  1  0
 36 38  1  0
 76 78  2  0
 37 39  1  6
 61 79  2  0
M  END
> <Source_Id>
C11712

> <Synonyms>
Teprotide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teprotide

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)O

> <MMDid>
8617

> <Molecular_Formula>
C53H76N14O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
14

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1100.576716

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   14.5125  -14.1958    0.0000 C   0  0
   14.5125  -15.0250    0.0000 C   0  0
   15.2287  -15.4375    0.0000 C   0  0
   15.2287  -13.7791    0.0000 C   0  0
   15.9449  -14.1958    0.0000 C   0  0
   15.9414  -15.0250    0.0000 C   0  0
   16.6582  -15.4405    0.0000 C   0  0
   17.3786  -15.0311    0.0000 C   0  0
   17.3822  -14.2019    0.0000 C   0  0
   16.6653  -13.7822    0.0000 C   0  0
   18.0959  -13.7791    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
M  END
> <Source_Id>
C11713
CPD-8131
C11713

> <Synonyms>
beta-Naphthol
 2-Naphthol
2-naphthol
beta-Naphthol

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Naphthol

> <Canonical_Smiles>
Oc1ccc2ccccc2c1

> <MMDid>
8618

> <Molecular_Formula>
C10H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.057515

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   14.8834  -13.7750    0.0000 C   0  0
   14.8834  -14.6000    0.0000 C   0  0
   15.5995  -15.0125    0.0000 C   0  0
   15.5995  -13.3625    0.0000 C   0  0
   16.3115  -13.7750    0.0000 C   0  0
   16.3080  -14.6000    0.0000 C   0  0
   17.0207  -15.0155    0.0000 C   0  0
   17.7369  -14.6061    0.0000 C   0  0
   17.7405  -13.7811    0.0000 C   0  0
   17.0278  -13.3656    0.0000 C   0  0
   17.0209  -12.5375    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
M  END
> <Source_Id>
C11714

> <Synonyms>
alpha-Naphthol
 1-Naphthol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Naphthol

> <Canonical_Smiles>
Oc1cccc2ccccc12

> <MMDid>
8619

> <Molecular_Formula>
C10H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.057515

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   38.1831  -16.4155    0.0000 C   0  0
   38.1711  -15.0141    0.0000 C   0  0
   36.9477  -14.3201    0.0000 C   0  0
   36.9716  -17.1230    0.0000 C   0  0
   35.7622  -16.4361    0.0000 C   0  0
   35.7563  -15.0346    0.0000 C   0  0
   34.5385  -14.3355    0.0000 S   0  0
   34.5505  -17.1384    0.0000 C   0  0
   33.3328  -16.4464    0.0000 C   0  0
   33.3337  -15.0484    0.0000 C   0  0
   32.1223  -14.3453    0.0000 C   0  0
   30.9104  -15.0473    0.0000 C   0  0
   30.9097  -16.4451    0.0000 C   0  0
   32.1209  -17.1411    0.0000 C   0  0
   34.5564  -18.5400    0.0000 O   0  0
   32.1203  -18.5427    0.0000 N   0  0
   32.1231  -12.9439    0.0000 C   0  0
   30.9052  -19.2461    0.0000 C   0  0
   29.6907  -18.5413    0.0000 C   0  0
   28.4758  -19.2449    0.0000 N   0  0
   27.2686  -18.5400    0.0000 C   0  0
   28.4751  -20.6463    0.0000 C   0  0
   27.2669  -21.3430    0.0000 C   0  0
   26.0534  -19.2365    0.0000 C   0  0
  3  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  8 15  2  0
  6  7  1  0
 14 16  1  0
  7 10  1  0
 11 17  1  0
  9  8  1  0
 16 18  1  0
  8  5  1  0
 18 19  1  0
  5  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  2  3  1  0
 21 24  1  0
M  END
> <Source_Id>
C11715
DB04967

> <Synonyms>
Lucanthone
Lucanthone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lucanthone

> <Canonical_Smiles>
CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12

> <MMDid>
8620

> <Molecular_Formula>
C20H24N2OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.160934

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    8.4426   -4.1333    0.0000 C   0  0
    8.4447   -3.3083    0.0000 C   0  0
    7.7295   -2.8982    0.0000 C   0  0
    7.0165   -3.3048    0.0000 C   0  0
    7.0145   -4.1298    0.0000 C   0  0
    7.7255   -4.5482    0.0000 C   0  0
    7.7224   -5.3732    0.0000 N   0  0
    7.7305   -2.0732    0.0000 C   0  0
    9.1600   -2.9013    0.0000 Cl  0  0
    7.0064   -5.7831    0.0000 C   0  0
    6.2935   -5.3679    0.0000 C   0  0
    5.5775   -5.7820    0.0000 N   0  0
    4.8646   -5.3626    0.0000 C   0  0
    5.5744   -6.6069    0.0000 C   0  0
    4.8585   -7.0126    0.0000 C   0  0
    4.1485   -5.7767    0.0000 C   0  0
  3  8  1  0
  2  3  1  0
  2  9  1  0
  3  4  2  0
  7 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 12 14  1  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 13 16  1  0
M  END
> <Source_Id>
C11716

> <Synonyms>
Mirasan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mirasan

> <Canonical_Smiles>
CCN(CC)CCNc1ccc(C)c(Cl)c1

> <MMDid>
8621

> <Molecular_Formula>
C13H21ClN2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.13932571

$$$$

  SciTegic01210910582D

 31 31  0  0  1  0            999 V2000
    1.7291  -14.1250    0.0000 C   0  0
    1.9859  -13.3409    0.0000 C   0  0
    1.3166  -12.8542    0.0000 N   0  0
    0.6474  -13.3409    0.0000 C   0  0
    0.9041  -14.1250    0.0000 C   0  0
    1.3166  -12.0292    0.0000 C   0  0
    2.0311  -11.6166    0.0000 C   0  0
    2.0310  -10.7916    0.0000 C   0  0
    2.7455  -10.3791    0.0000 C   0  0
    1.3165  -10.3792    0.0000 S   0  0
    3.4600  -10.7916    0.0000 N   0  0
    2.7455   -9.5541    0.0000 O   0  0
    4.1744  -10.3791    0.0000 C   0  0  2  0  0  0
    4.8889  -10.7915    0.0000 C   0  0
    4.1744   -9.5541    0.0000 C   0  0
    4.8889  -11.6165    0.0000 O   0  0
    5.6034  -10.3790    0.0000 N   0  0
    4.8889   -9.1415    0.0000 C   0  0
    4.8888   -8.3165    0.0000 C   0  0
    5.6033   -9.5540    0.0000 C   0  0
    6.3179  -10.7915    0.0000 C   0  0
    7.0323  -10.3790    0.0000 C   0  0
    6.3179  -11.6165    0.0000 C   0  0
    5.6034  -12.0290    0.0000 C   0  0
    7.0324  -12.0290    0.0000 C   0  0
    6.3125  -12.4375    0.0000 C   0  0
    2.7792  -13.1208    0.0000 O   0  0
   -0.0708  -12.9250    0.0000 O   0  0
    7.7468  -10.7914    0.0000 N   0  0
    8.4613  -10.3789    0.0000 C   0  0
    7.0323   -9.5540    0.0000 O   0  0
  2  3  1  0
 14 16  2  0
  7  8  1  0
 14 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  8 10  1  0
 17 21  1  0
  5  1  1  0
 21 22  1  0
  9 11  1  0
 21 23  1  0
 23 24  1  0
  9 12  2  0
 23 25  1  0
  3  6  1  0
 23 26  1  0
 11 13  1  0
  2 27  2  0
  1  2  1  0
  4 28  2  0
 13 14  1  0
 22 29  1  0
  6  7  1  0
 29 30  1  0
 13 15  1  1
 22 31  2  0
M  END
> <Source_Id>
C11717

> <Synonyms>
D1927

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D1927

> <Canonical_Smiles>
CNC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)CCC1=O)C(C)(C)C

> <MMDid>
8622

> <Molecular_Formula>
C21H36N4O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.240642

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   34.0200  -17.8500    0.0000 C   0  0
   31.5700  -16.4500    0.0000 C   0  0
   31.5700  -17.8500    0.0000 C   0  0
   32.7600  -18.5500    0.0000 C   0  0
   34.0200  -16.4500    0.0000 C   0  0
   32.7600  -15.7500    0.0000 C   0  0
   30.3800  -15.7500    0.0000 S   0  0
   29.1200  -15.0500    0.0000 C   0  0
   31.0800  -14.5600    0.0000 O   0  0
   29.6800  -16.9400    0.0000 O   0  0
   35.2100  -18.5500    0.0000 C   0  0
   35.2100  -19.9500    0.0000 C   0  0
   36.4000  -20.6500    0.0000 N   0  0
   37.6600  -19.9500    0.0000 C   0  0
   37.6600  -18.5500    0.0000 C   0  0
   36.4700  -17.8500    0.0000 C   0  0
   34.0200  -20.5800    0.0000 C   0  0
   32.8300  -19.9500    0.0000 C   0  0
   31.5700  -20.5800    0.0000 C   0  0
   31.5700  -21.9800    0.0000 C   0  0
   32.7600  -22.6800    0.0000 N   0  0
   34.0200  -21.9800    0.0000 C   0  0
   30.3800  -22.6800    0.0000 C   0  0
   38.9200  -17.8500    0.0000 Cl  0  0
  2  3  2  0
  3  4  1  0
  4  1  2  0
  1  5  1  0
  5  6  2  0
  2  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 20 23  1  0
 15 24  1  0
M  END
> <Source_Id>
C11718
D03710
DB01628

> <Synonyms>
L791456
 Etoricoxib
Etoricoxib (USAN/INN)
Etoricoxib

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
L791456

> <Canonical_Smiles>
Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)S(=O)(=O)C

> <MMDid>
8623

> <Molecular_Formula>
C18H15ClN2O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.05427671

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   11.2597   -6.9330    0.0000 C   0  0
   12.0844   -6.9273    0.0000 C   0  0
   12.5037   -7.6410    0.0000 N   0  0
   12.0954   -8.3652    0.0000 C   0  0
   11.2629   -8.3631    0.0000 C   0  0
   10.8514   -7.6443    0.0000 C   0  0
    8.7655   -6.9430    0.0000 C   0  0
    9.5928   -6.9372    0.0000 C   0  0
   10.0096   -7.6498    0.0000 C   0  0
    9.6004   -8.3684    0.0000 C   0  0
    8.7698   -8.3702    0.0000 C   0  0
    8.3567   -7.6573    0.0000 C   0  0
    8.3545   -9.0897    0.0000 S   0  0
    7.9392   -9.8164    0.0000 C   0  0
    7.6313   -8.6740    0.0000 O   0  0
    9.0821   -9.5063    0.0000 O   0  0
   10.0045   -4.7868    0.0000 C   0  0
   10.8318   -4.7810    0.0000 C   0  0
   11.2487   -5.4935    0.0000 N   0  0
   10.8394   -6.2122    0.0000 C   0  0
   10.0088   -6.2140    0.0000 C   0  0
    9.5957   -5.5010    0.0000 C   0  0
    9.5715   -4.0664    0.0000 Cl  0  0
 12  7  2  0
  7  8  1  0
 11 13  1  0
  9 10  1  0
 13 14  1  0
 13 15  2  0
 10 11  2  0
 13 16  2  0
  8  9  2  0
 11 12  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 17 23  1  0
 17 18  2  0
 21  8  1  0
 20  1  1  0
M  END
> <Source_Id>
C11719

> <Synonyms>
L787257

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L787257

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)c2cc(Cl)cnc2c3cccnc3

> <MMDid>
8624

> <Molecular_Formula>
C17H13ClN2O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.03862671

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   31.6120  -15.0359    0.0000 N   0  0
   31.6598  -13.6384    0.0000 C   0  0
   30.4277  -15.7326    0.0000 C   0  0
   32.9713  -15.5059    0.0000 C   0  0  1  0  0  0
   33.0268  -13.1981    0.0000 C   0  0
   29.2434  -15.0359    0.0000 C   0  0  1  0  0  0
   30.4277  -17.1260    0.0000 O   0  0
   33.8055  -14.4030    0.0000 C   0  0
   28.0590  -15.7326    0.0000 N   0  0
   29.3134  -13.6427    0.0000 C   0  0
   26.8050  -15.1057    0.0000 C   0  0  1  0  0  0
   25.6206  -15.8023    0.0000 C   0  0
   26.8050  -13.7123    0.0000 C   0  0
   24.3666  -15.1057    0.0000 C   0  0
   25.5510  -13.0156    0.0000 O   0  0
   27.9894  -12.9460    0.0000 O   0  0
   23.1823  -15.8023    0.0000 C   0  0
   21.9648  -15.1126    0.0000 C   0  0
   20.7607  -15.8208    0.0000 C   0  0
   20.7721  -17.2178    0.0000 C   0  0
   21.9896  -17.9076    0.0000 C   0  0
   23.1937  -17.1992    0.0000 C   0  0
   32.9713  -16.9029    0.0000 C   0  0
   31.7601  -17.6022    0.0000 O   0  0
   34.1784  -17.5999    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  6 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
  5  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
  4 23  1  1
 23 24  2  0
 23 25  1  0
M  END
> <Source_Id>
C11720

> <Synonyms>
Enalaprilate
 Enalaprilat

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enalaprilate

> <Canonical_Smiles>
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O

> <MMDid>
8625

> <Molecular_Formula>
C18H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.168523

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   24.9521  -13.6660    0.0000 C   0  0
   26.0920  -12.8526    0.0000 C   0  0
   25.6667  -11.5142    0.0000 C   0  0
   24.2626  -11.5062    0.0000 C   0  0
   23.8245  -12.8361    0.0000 C   0  0
   21.3253  -11.5476    0.0000 O   0  0
   22.5343  -12.2538    0.0000 C   0  0
   22.5272  -13.6538    0.0000 C   0  0
   23.7361  -14.3599    0.0000 C   0  0
   21.3111  -14.3477    0.0000 C   0  0
   20.1023  -13.6416    0.0000 O   0  0
   21.3041  -15.7478    0.0000 O   0  0
   26.1611  -14.3722    0.0000 C   0  0
   27.3770  -13.6783    0.0000 N   0  0
   26.1539  -15.7722    0.0000 O   0  0
   28.5859  -14.3844    0.0000 C   0  0  2  0  0  0
   28.5727  -15.7839    0.0000 C   0  0
   29.7817  -16.4903    0.0000 C   0  0
   30.9976  -15.7963    0.0000 C   0  0  1  0  0  0
   31.0047  -14.3963    0.0000 C   0  0
   29.7957  -13.6901    0.0000 C   0  0
   32.2065  -16.5025    0.0000 C   0  0
   20.1324  -12.2289    0.0000 C   0  0
   18.9107  -11.5155    0.0000 C   0  0
   17.7063  -12.2026    0.0000 O   0  0
   16.4990  -11.4972    0.0000 C   0  0
   33.4183  -15.8111    0.0000 O   0  0
   32.1990  -17.9279    0.0000 O   0  0
  4  5  1  0
 16 14  1  1
  6  7  1  0
  5  1  1  0
  8  7  1  0
  8  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  1  2  1  0
 19 22  1  1
  8 10  1  0
 10 11  1  0
  2  3  1  0
 10 12  2  0
  9  1  1  0
  1 13  1  0
  3  4  1  0
 13 14  1  0
 13 15  2  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 22 28  2  0
M  END
> <Source_Id>
C11721

> <Synonyms>
Candoxatrilat

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Candoxatrilat

> <Canonical_Smiles>
COCCOCC(CC1(CCCC1)C(=O)N[C@@H]2CC[C@@H](CC2)C(=O)O)C(=O)O

> <MMDid>
8626

> <Molecular_Formula>
C20H33NO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.225704

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   27.2206  -15.0108    0.0000 C   0  0
   27.2070  -13.6108    0.0000 C   0  0
   25.9848  -12.9227    0.0000 C   0  0
   24.7836  -13.6344    0.0000 C   0  0
   24.7972  -15.0344    0.0000 C   0  0
   26.0122  -15.7225    0.0000 C   0  0
   23.5912  -15.7454    0.0000 C   0  0
   22.3746  -15.0546    0.0000 C   0  0
   21.2384  -15.7656    0.0000 N   0  0
   21.1812  -17.1656    0.0000 C   0  0
   22.3997  -17.8545    0.0000 N   0  0
   23.6057  -17.1435    0.0000 C   0  0
   24.8163  -16.4342    0.0000 C   0  0
   24.8250  -17.8316    0.0000 O   0  0
   22.4123  -19.2543    0.0000 C   0  0
   19.9750  -17.8762    0.0000 O   0  0
   22.4331  -13.6548    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6  1  1  0
  7 13  1  0
 12 14  2  0
  5  7  1  0
 11 15  1  0
  1  2  1  0
 10 16  2  0
  2  3  1  0
  8 17  2  0
M  END
> <Source_Id>
C11723
DB01355

> <Synonyms>
Hexobarbitone
 Hexobarbital
Hexobarbital

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hexobarbitone

> <Canonical_Smiles>
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O

> <MMDid>
8627

> <Molecular_Formula>
C12H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.116093

$$$$

  SciTegic01210910582D

 63 68  0  0  0  0            999 V2000
   18.3064  -19.6028    0.0000 C   0  0
   19.5441  -20.2857    0.0000 N   0  0
   17.1050  -20.3227    0.0000 N   0  0
   19.5055  -21.6930    0.0000 C   0  0
   17.0592  -21.7182    0.0000 C   0  0
   18.3671  -22.4083    0.0000 N   0  0
   20.7603  -19.5907    0.0000 C   0  0
   20.7603  -18.1877    0.0000 C   0  0
   21.9706  -20.2917    0.0000 C   0  0
   21.9765  -17.4856    0.0000 C   0  0
   23.1796  -19.5965    0.0000 C   0  0
   23.1856  -18.1936    0.0000 C   0  0
   24.4048  -17.4915    0.0000 Cl  0  0
   18.3513  -18.1986    0.0000 N   0  0
   15.9242  -22.4447    0.0000 N   0  0
   20.2669  -22.9065    0.0000 C   0  0
   20.9798  -21.6925    0.0000 C   0  0
   29.7779  -21.4974    0.0000 C   0  0
   29.7779  -22.8772    0.0000 C   0  0
   30.9727  -23.5670    0.0000 C   0  0
   32.1677  -22.8772    0.0000 C   0  0
   32.1677  -21.4974    0.0000 C   0  0
   30.9727  -20.8076    0.0000 C   0  0
   33.3625  -20.8076    0.0000 C   0  0
   33.3625  -19.4278    0.0000 C   0  0
   32.1677  -18.7380    0.0000 C   0  0
   30.9727  -19.4278    0.0000 C   0  0
   35.2493  -21.6366    0.0000 C   0  0
   36.8424  -20.8176    0.0000 C   0  0
   38.0120  -21.4929    0.0000 C   0  0
   39.2069  -20.8029    0.0000 C   0  0
   39.2069  -19.4232    0.0000 C   0  0
   38.0372  -18.7480    0.0000 C   0  0
   36.8423  -19.4379    0.0000 C   0  0
   38.0120  -22.8726    0.0000 C   0  0
   39.2070  -23.5624    0.0000 C   0  0
   40.4018  -22.8725    0.0000 C   0  0
   40.4018  -21.4928    0.0000 C   0  0
   32.1677  -17.3584    0.0000 C   0  0
   33.3811  -16.6577    0.0000 O   0  0
   30.9914  -16.6792    0.0000 O   0  0
   38.0370  -17.3583    0.0000 C   0  0
   36.8565  -16.6769    0.0000 O   0  0
   39.2462  -16.6599    0.0000 O   0  0
   34.5594  -18.7368    0.0000 O   0  0
   35.6222  -18.7334    0.0000 O   0  0
   18.3064  -19.6028    0.0000 C   0  0
   19.5441  -20.2857    0.0000 N   0  0
   19.5055  -21.6930    0.0000 C   0  0
   18.3671  -22.4083    0.0000 N   0  0
   17.0592  -21.7182    0.0000 C   0  0
   17.1050  -20.3227    0.0000 N   0  0
   15.9242  -22.4447    0.0000 N   0  0
   20.2669  -22.9065    0.0000 C   0  0
   20.9798  -21.6925    0.0000 C   0  0
   20.7603  -19.5907    0.0000 C   0  0
   20.7603  -18.1877    0.0000 C   0  0
   21.9765  -17.4856    0.0000 C   0  0
   23.1856  -18.1936    0.0000 C   0  0
   23.1796  -19.5965    0.0000 C   0  0
   21.9706  -20.2917    0.0000 C   0  0
   24.4048  -17.4915    0.0000 Cl  0  0
   18.3513  -18.1986    0.0000 N   0  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 30 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 38  1  0
 26 39  1  0
 39 40  2  0
 39 41  1  0
 33 42  1  0
 42 43  2  0
 42 44  1  0
 25 45  1  0
 34 46  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  7  2  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  5 15  1  0
  4 16  1  0
  4 17  1  0
 47 48  1  0
 47 52  2  0
 48 49  1  0
 52 51  1  0
 49 50  1  0
 51 50  2  0
 56 48  1  0
 56 57  1  0
 56 61  2  0
 57 58  2  0
 61 60  1  0
 58 59  1  0
 60 59  2  0
 59 62  1  0
 47 63  1  0
 51 53  1  0
 49 54  1  0
 49 55  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 15  16  17  47  48  49  50  51  52  53  54  55  56  57  58  59
M  SAL   1  4  60  61  62  63
M  SPA   1 15   1   2   4   6   5   3  15  16  17   7   8  10  12  11   9
M  SPA   1  2  13  14
M  SMT   1 2
M  SDI   1  4   14.3500  -23.5900   14.3500  -16.5900
M  SDI   1  4   26.0400  -16.5900   26.0400  -23.5900
M  END
> <Source_Id>
C11724

> <Synonyms>
Cycloguanil pamoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloguanil pamoate

> <Canonical_Smiles>
CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2.CC3(C)N=C(N)N=C(N)N3c4ccc(Cl)cc4.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)O)c5O

> <MMDid>
8628

> <Molecular_Formula>
C45H44Cl2N10O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.28223542

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    4.6568   -3.3471    0.0000 N   0  0
    5.3771   -2.9334    0.0000 C   0  0
    6.0886   -3.3425    0.0000 C   0  0  2  0  0  0
    6.8011   -2.9300    0.0000 C   0  0
    7.5136   -3.3425    0.0000 C   0  0
    8.2261   -2.9300    0.0000 C   0  0
    8.9386   -3.3425    0.0000 C   0  0
    9.6511   -2.9300    0.0000 N   0  0
    5.3773   -2.1084    0.0000 O   0  0
    6.0898   -4.1675    0.0000 N   0  0
    1.7870   -5.8288    0.0000 C   0  0
    1.0695   -5.4134    0.0000 C   0  0
    1.0735   -4.5833    0.0000 C   0  0
    1.7893   -4.1701    0.0000 C   0  0
    2.5068   -4.5856    0.0000 C   0  0
    2.5086   -5.4142    0.0000 C   0  0
    0.3522   -5.8282    0.0000 Cl  0  0
    3.2267   -5.8288    0.0000 C   0  0
    3.9433   -5.4126    0.0000 O   0  0
    3.2247   -6.6574    0.0000 C   0  0
    3.2272   -4.1719    0.0000 N   0  0
    3.2261   -3.3413    0.0000 C   0  0
    3.9451   -4.5868    0.0000 C   0  0
    2.5082   -2.9263    0.0000 O   0  0
    3.9443   -2.9312    0.0000 C   0  0
    3.9414   -7.0669    0.0000 C   0  0
    3.9430   -7.8977    0.0000 C   0  0
    3.2228   -8.3117    0.0000 C   0  0
    2.5048   -7.8972    0.0000 C   0  0
    2.5069   -7.0685    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  2  9  2  0
  4  5  1  0
  3 10  1  6
 22 25  1  0
 11 12  2  0
 16 18  1  0
 12 13  1  0
 18 19  2  0
 13 14  2  0
 18 20  1  0
 14 15  1  0
 15 21  1  0
 15 16  2  0
 21 22  1  0
 16 11  1  0
 21 23  1  0
 22 24  2  0
 20 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 20  1  0
 12 17  1  0
 25  1  1  0
M  END
> <Source_Id>
C11725

> <Synonyms>
Avizafone
 LDZ

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avizafone

> <Canonical_Smiles>
CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c2ccccc2

> <MMDid>
8629

> <Molecular_Formula>
C22H27ClN4O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.17716871

$$$$

  SciTegic01210910582D

 37 37  0  0  1  0            999 V2000
   11.3303  -14.9970    0.0000 C   0  0
   11.3299  -15.8278    0.0000 C   0  0  2  0  0  0
   10.6156  -14.5722    0.0000 C   0  0
   12.0600  -14.5730    0.0000 C   0  0
   12.0488  -16.2458    0.0000 C   0  0  2  0  0  0
   10.6071  -16.2416    0.0000 O   0  0
   10.6160  -13.7343    0.0000 C   0  0
   12.0604  -13.7351    0.0000 C   0  0
   12.7639  -15.8321    0.0000 N   0  0
   12.0406  -17.0767    0.0000 C   0  0
   11.3312  -13.3248    0.0000 C   0  0
   13.4827  -16.2501    0.0000 C   0  0
   11.3220  -17.4903    0.0000 O   0  0
   11.3317  -12.4898    0.0000 N   0  3
   14.2014  -15.8405    0.0000 C   0  0
   13.4823  -17.0810    0.0000 O   0  0
   10.6170  -12.0760    0.0000 O   0  0
   12.0476  -12.0699    0.0000 O   0  5
   14.9202  -16.2543    0.0000 Cl  0  0
   14.2053  -15.0055    0.0000 Cl  0  0
   11.3182  -18.3201    0.0000 C   0  0
   10.5955  -18.7296    0.0000 O   0  0
   12.0330  -18.7362    0.0000 C   0  0
   12.7558  -18.3267    0.0000 C   0  0
   13.4706  -18.7469    0.0000 C   0  0
   14.1881  -18.3331    0.0000 C   0  0
   14.9004  -18.7501    0.0000 C   0  0
   15.6214  -18.3380    0.0000 C   0  0
   16.3337  -18.7551    0.0000 C   0  0
   17.0464  -18.3430    0.0000 C   0  0
   17.7587  -18.7559    0.0000 C   0  0
   18.4673  -18.3438    0.0000 C   0  0
   19.1837  -18.7567    0.0000 C   0  0
   19.8923  -18.3446    0.0000 C   0  0
   20.6087  -18.7575    0.0000 C   0  0
   21.3173  -18.3454    0.0000 C   0  0
   22.0257  -18.7577    0.0000 C   0  0
 15 19  1  0
 15 20  1  0
  8 11  1  0
 13 21  1  0
  1  2  1  0
 21 22  2  0
  1  3  2  0
 21 23  1  0
  1  4  1  0
 23 24  1  0
  2  5  1  0
 24 25  1  0
  2  6  1  6
 25 26  1  0
  3  7  1  0
 26 27  1  0
  4  8  2  0
 27 28  1  0
  5  9  1  6
 28 29  1  0
  5 10  1  0
 29 30  1  0
  7 11  2  0
 30 31  1  0
  9 12  1  0
 31 32  1  0
 10 13  1  0
 32 33  1  0
 11 14  1  0
 33 34  1  0
 12 15  1  0
 34 35  1  0
 12 16  2  0
 35 36  1  0
 14 17  2  0
 36 37  1  0
 14 18  1  0
M  CHG  2  14   1  18  -1
M  END
> <Source_Id>
C11726

> <Synonyms>
Chloramphenicol palmitate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloramphenicol palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
8630

> <Molecular_Formula>
C27H42Cl2N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.24199342

$$$$

  SciTegic01210910582D

 27 27  0  0  1  0            999 V2000
   28.0551  -15.1827    0.0000 C   0  0
   28.0543  -16.5525    0.0000 C   0  0  2  0  0  0
   26.8777  -14.4791    0.0000 C   0  0
   29.2570  -14.4804    0.0000 C   0  0
   29.2385  -17.2381    0.0000 C   0  0  2  0  0  0
   26.8706  -17.2244    0.0000 O   0  0
   26.8785  -13.0978    0.0000 C   0  0
   29.2576  -13.0991    0.0000 C   0  0
   30.4166  -16.5596    0.0000 N   0  0
   29.2318  -19.4978    0.0000 C   0  0
   28.0565  -12.4194    0.0000 C   0  0
   31.6005  -17.2452    0.0000 C   0  0
   28.0413  -20.1763    0.0000 O   0  0
   28.0574  -11.0497    0.0000 N   0  3
   32.7914  -16.5666    0.0000 C   0  0
   31.5999  -18.6149    0.0000 O   0  0
   26.8800  -10.3641    0.0000 O   0  0
   29.2365  -10.3540    0.0000 O   0  5
   33.9684  -17.2522    0.0000 Cl  0  0
   32.7521  -15.1968    0.0000 Cl  0  0
   26.8562  -19.4841    0.0000 C   0  0
   25.6867  -20.1516    0.0000 C   0  0
   24.5322  -19.4772    0.0000 C   0  0
   23.3568  -20.1480    0.0000 C   0  0
   22.2051  -19.4755    0.0000 O   0  0
   26.8631  -18.1109    0.0000 O   0  0
   23.3480  -21.5338    0.0000 O   0  0
  5  9  1  6
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
  8 11  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 24 27  2  0
M  CHG  2  14   1  18  -1
M  END
> <Source_Id>
C11727

> <Synonyms>
Chloramphenicol succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloramphenicol succinate

> <Canonical_Smiles>
O[C@@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
8631

> <Molecular_Formula>
C15H16Cl2N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.02837342

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   26.1520  -13.9251    0.0000 C   0  0  2  0  0  0
   26.1520  -15.3266    0.0000 C   0  0  1  0  0  0
   27.3667  -16.0273    0.0000 C   0  0  1  0  0  0
   28.5813  -15.3266    0.0000 C   0  0  2  0  0  0
   28.5813  -13.9251    0.0000 C   0  0  2  0  0  0
   27.3667  -13.2244    0.0000 O   0  0
   29.7959  -13.2244    0.0000 S   0  0
   29.7959  -11.8230    0.0000 C   0  0
   29.7959  -16.0273    0.0000 O   0  0
   27.3667  -17.4289    0.0000 O   0  0
   24.9375  -16.0273    0.0000 O   0  0
   24.9375  -13.2244    0.0000 C   0  0
   23.7229  -13.9251    0.0000 N   0  0
   24.9375  -11.8230    0.0000 C   0  0
   23.7229  -11.1222    0.0000 Cl  0  0
   26.1520  -11.1222    0.0000 C   0  0
   22.5083  -13.2244    0.0000 C   0  0
   21.2937  -13.9251    0.0000 C   0  0  1  0  0  0
   22.5083  -11.8230    0.0000 O   0  0
   20.1678  -13.1303    0.0000 N   0  0
   19.0487  -13.9530    0.0000 C   0  0
   19.4955  -15.2822    0.0000 C   0  0  1  0  0  0
   20.8790  -15.2753    0.0000 C   0  0
   20.1678  -11.7308    0.0000 C   0  0
   18.8018  -16.4979    0.0000 C   0  0
   17.4241  -16.5050    0.0000 C   0  0
   16.7262  -17.7285    0.0000 C   0  0
   31.0193  -15.3204    0.0000 P   0  0
   32.2315  -14.6206    0.0000 O   0  0
   30.3168  -14.1040    0.0000 O   0  0
   31.7166  -16.5277    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  1
  1 12  1  1
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 18 17  1  6
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
M  END
> <Source_Id>
C11728

> <Synonyms>
Clindamycin phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clindamycin phosphate

> <Canonical_Smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
8632

> <Molecular_Formula>
C18H34ClN2O8PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.14620371

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   28.3498  -15.5696    0.0000 C   0  0  2  0  0  0
   28.3498  -16.9414    0.0000 C   0  0
   29.7215  -16.9414    0.0000 N   0  0
   29.7215  -15.5696    0.0000 C   0  0  2  0  0  0
   31.0246  -17.3527    0.0000 C   0  0  2  0  0  0
   31.8474  -16.2553    0.0000 C   0  0
   31.0246  -15.1580    0.0000 S   0  0
   32.8077  -17.2155    0.0000 C   0  0
   32.8077  -15.2952    0.0000 C   0  0
   31.5046  -18.6558    0.0000 C   0  0
   32.8762  -18.6558    0.0000 O   0  0
   30.6815  -19.7530    0.0000 O   0  0
   27.1839  -14.8837    0.0000 N   0  0
   26.0180  -15.5696    0.0000 C   0  0
   27.1839  -17.6271    0.0000 O   0  0
   26.0180  -16.9414    0.0000 O   0  0
   24.8273  -14.8885    0.0000 C   0  0  1  0  0  0
   23.6632  -15.5673    0.0000 C   0  0
   24.8273  -13.5203    0.0000 N   0  0
   22.4782  -14.8832    0.0000 C   0  0
   21.2935  -15.5673    0.0000 C   0  0
   21.2935  -16.9356    0.0000 C   0  0
   22.4782  -17.6197    0.0000 C   0  0
   23.6632  -16.9356    0.0000 C   0  0
   27.1834  -13.4898    0.0000 C   0  0
   28.1541  -12.5058    0.0000 C   0  0
   26.6512  -12.2398    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 13 25  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C11729
DB00739

> <Synonyms>
Hetacillin
Hetacillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hetacillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O

> <MMDid>
8633

> <Molecular_Formula>
C19H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.140928

$$$$

  SciTegic01210910582D

 52 60  0  0  0  0            999 V2000
   26.3661  -19.1253    0.0000 N   0  0
   23.9284  -19.0776    0.0000 N   0  0
   26.4547  -16.7284    0.0000 N   0  0
   23.9880  -16.6876    0.0000 N   0  0
   26.3661  -20.5393    0.0000 C   0  0
   27.9048  -19.1429    0.0000 C   0  0
   23.9284  -20.5393    0.0000 C   0  0
   22.4726  -19.0833    0.0000 C   0  0
   27.8395  -16.7225    0.0000 C   0  0
   26.4257  -15.2665    0.0000 C   0  0
   23.9880  -15.2665    0.0000 C   0  0
   22.6380  -16.6689    0.0000 C   0  0
   25.1480  -21.2556    0.0000 C   0  0
   27.6858  -21.2672    0.0000 C   0  0
   28.5151  -17.9537    0.0000 C   0  0
   28.6327  -20.3449    0.0000 C   0  0
   22.7090  -21.2382    0.0000 C   0  0
   21.8274  -17.8290    0.0000 C   0  0
   21.7447  -20.2796    0.0000 C   0  0
   28.5500  -15.5217    0.0000 C   0  0
   25.1944  -14.5690    0.0000 C   0  0
   27.6264  -14.5574    0.0000 C   0  0
   22.7683  -14.5690    0.0000 C   0  0
   21.8041  -15.5507    0.0000 C   0  0
   25.1395  -22.6697    0.0000 C   0  0
   25.1900  -13.1485    0.0000 C   0  0
   29.8491  -17.9365    0.0000 C   0  0
   26.4109  -12.4455    0.0000 C   0  0
   26.4065  -11.0250    0.0000 C   0  0
   25.1763  -10.3256    0.0000 C   0  0
   23.9505  -11.0326    0.0000 C   0  0
   23.9551  -12.4531    0.0000 C   0  0
   30.5245  -19.0772    0.0000 C   0  0
   31.8585  -19.1300    0.0000 C   0  0
   32.5106  -17.8933    0.0000 C   0  0
   31.8288  -16.8136    0.0000 C   0  0
   30.4877  -16.7679    0.0000 C   0  0
   23.9190  -23.3701    0.0000 C   0  0
   23.9174  -24.7841    0.0000 C   0  0
   25.1382  -25.4959    0.0000 C   0  0
   26.3673  -24.7866    0.0000 C   0  0
   26.3688  -23.3725    0.0000 C   0  0
   22.7203  -10.3332    0.0000 O   0  0
   27.5951  -25.4983    0.0000 O   0  0
   32.4809  -15.5840    0.0000 O   0  0
   20.4274  -17.8290    0.0000 C   0  0
   19.7396  -16.6378    0.0000 C   0  0
   18.3396  -16.6378    0.0000 C   0  0
   17.6396  -17.8502    0.0000 C   0  0
   18.3274  -19.0414    0.0000 C   0  0
   19.7274  -19.0414    0.0000 C   0  0
   17.6312  -20.2473    0.0000 O   0  0
 23 24  1  0
 13 25  1  0
  1  5  1  0
  1  6  1  0
 21 26  1  0
  2  7  2  0
 15 27  1  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
  5 13  2  0
  5 14  1  0
  6 15  2  0
  6 16  1  0
  7 17  1  0
 27 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 27  1  0
  8 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  2  0
 10 22  1  0
 25 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 25  1  0
 11 23  2  0
 12 24  2  0
  7 13  1  0
  9 15  1  0
 11 21  1  0
 12 18  1  0
 31 43  1  0
 14 16  2  0
 17 19  1  0
 41 44  1  0
 20 22  2  0
 36 45  1  0
 18 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 46 51  1  0
 50 52  1  0
M  END
> <Source_Id>
C11730
D06066

> <Synonyms>
Temoporfin
 Foscan
Temoporfin (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Temoporfin

> <Canonical_Smiles>
Oc1cccc(c1)c2c3CCc(n3)c(c4cccc(O)c4)c5ccc([nH]5)c(c6cccc(O)c6)c7ccc(n7)c(c8C=Cc2[nH]8)c9cccc(O)c9

> <MMDid>
8634

> <Molecular_Formula>
C44H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.242356

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    5.2570   -4.2893    0.0000 C   0  0
    5.2406   -3.4642    0.0000 C   0  0
    5.9837   -4.6876    0.0000 C   0  0
    4.5476   -4.7224    0.0000 C   0  0
    5.9455   -3.0348    0.0000 N   0  0
    4.5180   -3.0617    0.0000 O   0  0
    5.9986   -5.5203    0.0000 C   0  0
    4.5659   -5.5442    0.0000 C   0  0
    5.2956   -5.9484    0.0000 C   0  0
    6.7289   -5.9248    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  7  9  2  0
  8  9  1  0
  7 10  1  0
  1  2  1  0
  1  3  2  0
M  END
> <Source_Id>
C11731

> <Synonyms>
m-Chlorobenzamide
 3-Chlorobenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Chlorobenzamide

> <Canonical_Smiles>
NC(=O)c1cccc(Cl)c1

> <MMDid>
8635

> <Molecular_Formula>
C7H6ClNO

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.01379171

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    2.8306   -3.0447    0.0000 P   0  0
    3.5478   -2.6309    0.0000 O   0  0
    2.1099   -2.6309    0.0000 O   0  0
    2.8306   -3.8723    0.0000 O   0  0
    2.2478   -3.6309    0.0000 O   0  0
    3.5478   -1.7999    0.0000 C   0  0
    1.3961   -3.0447    0.0000 C   0  0
    3.5513   -4.2895    0.0000 C   0  0
    2.8272   -1.3826    0.0000 C   0  0
    4.2651   -1.3826    0.0000 C   0  0
    0.6789   -2.6344    0.0000 C   0  0
    3.5513   -5.1171    0.0000 C   0  0
    2.8272   -0.5551    0.0000 C   0  0
    4.2651   -0.5551    0.0000 C   0  0
    3.5478   -0.1413    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 13 15  1  0
 14 15  2  0
M  END
> <Source_Id>
C11732

> <Synonyms>
Diethyl phenyl phosphate
 Phosphoric acid, diethyl phenyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethyl phenyl phosphate

> <Canonical_Smiles>
CCOP(=O)(OCC)Oc1ccccc1

> <MMDid>
8636

> <Molecular_Formula>
C10H15O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.070797

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   -3.1792   -5.1417    0.0000 N   0  3
   -2.4625   -4.7292    0.0000 C   0  0
   -1.7458   -5.1375    0.0000 C   0  0
   -1.0292   -4.7250    0.0000 C   0  0
   -0.3125   -5.1333    0.0000 C   0  0
    0.4042   -4.7208    0.0000 C   0  0
    1.1167   -5.1292    0.0000 C   0  0
    1.8333   -4.7167    0.0000 C   0  0
    2.5500   -5.1250    0.0000 C   0  0
    3.2667   -4.7125    0.0000 C   0  0
    3.9833   -5.1208    0.0000 C   0  0
    4.7000   -4.7083    0.0000 N   0  3
   -3.9000   -5.5542    0.0000 C   0  0
   -2.7641   -5.8612    0.0000 C   0  0
   -3.5887   -4.4213    0.0000 C   0  0
    5.4167   -4.2875    0.0000 C   0  0
    5.1149   -5.4256    0.0000 C   0  0
    4.2791   -3.9922    0.0000 C   0  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  1 13  1  0
  6  7  1  0
  1 14  1  0
  3  4  1  0
  1 15  1  0
  7  8  1  0
 12 16  1  0
 12 17  1  0
  8  9  1  0
 12 18  1  0
M  CHG  2   1   1  12   1
M  END
> <Source_Id>
C11733
DB01245

> <Synonyms>
Decamethonium
Decamethonium

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Decamethonium

> <Canonical_Smiles>
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <MMDid>
8637

> <Molecular_Formula>
C16H38N2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
258.304596

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   29.4164  -12.5505    0.0000 C   0  0
   29.4164  -13.9501    0.0000 C   0  0
   28.2035  -11.8508    0.0000 N   0  0
   30.6294  -11.8508    0.0000 C   0  0
   28.2035  -14.6498    0.0000 C   0  0
   30.6294  -14.6498    0.0000 C   0  0
   26.9906  -12.5505    0.0000 C   0  0
   31.8423  -12.5505    0.0000 C   0  0
   26.9906  -13.9501    0.0000 N   0  0
   28.2035  -16.0494    0.0000 O   0  0
   31.8423  -13.9501    0.0000 C   0  0
   25.7776  -11.8508    0.0000 S   0  0
   25.7776  -14.6498    0.0000 C   0  0
   24.5647  -13.9501    0.0000 C   0  0
   23.3518  -14.6498    0.0000 N   0  0
   22.1388  -13.9501    0.0000 C   0  0
   23.3518  -16.0494    0.0000 C   0  0
   20.9259  -14.6498    0.0000 C   0  0
   22.1388  -16.7491    0.0000 C   0  0
   20.9259  -16.0494    0.0000 C   0  0
   19.7140  -16.7493    0.0000 C   0  0
   18.5010  -16.0493    0.0000 O   0  0
   19.7142  -18.1487    0.0000 C   0  0
   18.5013  -18.8491    0.0000 C   0  0
   18.5015  -20.2487    0.0000 C   0  0
   19.7137  -20.9482    0.0000 C   0  0
   20.9265  -20.2478    0.0000 C   0  0
   20.9263  -18.8482    0.0000 C   0  0
   19.7139  -22.3473    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  7  9  1  0
  8 11  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 26 29  1  0
M  END
> <Source_Id>
C11734

> <Synonyms>
Altanserin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Altanserin

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=S)Nc4ccccc4C3=O)CC2

> <MMDid>
8638

> <Molecular_Formula>
C22H22FN3O2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.1416762

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   17.0334  -15.0125    0.0000 C   0  0
   16.3188  -14.6000    0.0000 N   0  0
   17.7478  -14.6000    0.0000 C   0  0
   16.3188  -13.7750    0.0000 C   0  0
   15.6044  -13.3625    0.0000 C   0  0
   15.6044  -12.5375    0.0000 O   0  0
   14.8900  -13.7750    0.0000 O   0  0
  2  4  1  0
  4  5  1  0
  1  3  1  0
  5  6  2  0
  1  2  1  0
  5  7  1  0
M  END
> <Source_Id>
C11735

> <Synonyms>
N-Ethylglycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Ethylglycine

> <Canonical_Smiles>
CCNCC(=O)O

> <MMDid>
8639

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   25.6512  -17.9130    0.0000 C   0  0  2  0  0  0
   24.5170  -17.1332    0.0000 O   0  0
   25.2259  -19.2599    0.0000 C   0  0
   23.3829  -17.9130    0.0000 C   0  0  1  0  0  0
   23.8082  -19.2599    0.0000 C   0  0  1  0  0  0
   22.1069  -17.4877    0.0000 C   0  0
   23.0284  -20.3232    0.0000 O   0  0
   21.1145  -18.4093    0.0000 O   0  0
   26.9867  -17.4427    0.0000 N   0  0
   27.9559  -18.4774    0.0000 C   0  0
   29.3366  -18.1553    0.0000 N   0  0
   29.7480  -16.7986    0.0000 C   0  0
   28.7787  -15.7639    0.0000 C   0  0
   27.3981  -16.0860    0.0000 C   0  0
   27.5543  -19.8004    0.0000 O   0  0
   31.1724  -16.4669    0.0000 O   0  0
   29.1901  -14.4072    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  1
  5  7  1  6
  6  8  1  0
  4  5  1  0
  1  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
M  END
> <Source_Id>
C11736
DB00322

> <Synonyms>
5-Fluorodeoxyuridine
 Floxuridine
Floxuridine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5-Fluorodeoxyuridine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <MMDid>
8640

> <Molecular_Formula>
C9H11FN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.0652012

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    4.5458   -4.7315    0.0000 C   0  0
    4.5458   -3.1100    0.0000 N   0  0
    3.8517   -4.3203    0.0000 N   0  0
    4.5458   -5.5339    0.0000 O   0  0
    3.8517   -3.5109    0.0000 C   0  0
    3.1542   -3.1100    0.0000 N   0  0
    5.2544   -3.5109    0.0000 C   0  0
    5.2542   -4.3167    0.0000 C   0  0
    5.9466   -4.7177    0.0000 C   0  0
    6.6434   -4.3171    0.0000 C   0  0
    6.6437   -3.5114    0.0000 C   0  0
    5.9471   -3.1104    0.0000 C   0  0
    7.2070   -5.0143    0.0000 C   0  0
    6.7820   -5.7678    0.0000 N   0  0
    7.4796   -6.1025    0.0000 C   0  0
    7.8211   -5.3980    0.0000 C   0  0
    7.8839   -6.8069    0.0000 C   0  0
    8.6967   -5.4083    0.0000 C   0  0
    8.6932   -6.8069    0.0000 C   0  0
    9.0975   -6.1094    0.0000 C   0  0
    9.7951   -5.7120    0.0000 C   0  0
   10.6148   -6.1335    0.0000 N   0  0
    9.7951   -4.9095    0.0000 O   0  0
   11.6022   -5.7361    0.0000 C   0  0  1  0  0  0
   12.2921   -6.1370    0.0000 C   0  0
   11.6022   -4.9302    0.0000 C   0  0
   12.9897   -5.7395    0.0000 C   0  0
   12.2956   -4.5362    0.0000 O   0  0
   10.9081   -4.5328    0.0000 O   0  0
   13.6837   -6.1445    0.0000 C   0  0
   13.6768   -6.9428    0.0000 O   0  0
   14.3779   -5.7395    0.0000 O   0  0
    6.3333   -6.5292    0.0000 C   0  0
    5.4500   -6.5292    0.0000 C   0  0
    4.5667   -6.5250    0.0000 C   0  0
  2  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  6  1  0
  3  5  1  0
  8  1  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 22  1  6
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 13 14  1  0
 19 20  2  0
 10 13  1  0
  7  2  1  0
 14 33  1  0
  1  3  1  0
 33 34  1  0
  1  4  2  0
 34 35  3  0
M  END
> <Source_Id>
C11737

> <Synonyms>
CB3717

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CB3717

> <Canonical_Smiles>
NC1=Nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2C(=O)N1

> <MMDid>
8641

> <Molecular_Formula>
C24H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.164835

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    6.8572  -10.6249    0.0000 N   0  0
    6.8538  -11.4559    0.0000 C   0  0
    6.1365  -10.2145    0.0000 C   0  0
    6.1365  -11.8732    0.0000 C   0  0
    5.4193  -10.6249    0.0000 C   0  0
    5.4193  -11.4559    0.0000 N   0  0
    4.7020  -11.8697    0.0000 C   0  0
    4.7020  -12.6973    0.0000 C   0  0
    3.9848  -11.4525    0.0000 C   0  0
    3.9848  -13.1111    0.0000 C   0  0
    3.2676  -11.8697    0.0000 C   0  0
    3.2676  -12.6973    0.0000 C   0  0
    3.9848  -13.9421    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
  5  6  1  0
 11 12  2  0
M  END
> <Source_Id>
C11738

> <Synonyms>
m-Chlorophenylpiperazine
 1-(3-Chlorophenyl)piperazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Chlorophenylpiperazine

> <Canonical_Smiles>
Clc1cccc(c1)N2CCNCC2

> <MMDid>
8642

> <Molecular_Formula>
C10H13ClN2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07672571

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   11.5375   -5.0929    0.0000 N   0  0
   11.2718   -4.3078    0.0000 C   0  0
   10.4628   -4.1506    0.0000 N   0  0
   11.8185   -3.6875    0.0000 O   0  0
   12.3284   -5.3435    0.0000 C   0  0
   12.3378   -6.1672    0.0000 C   0  0
   13.0554   -6.5699    0.0000 C   0  0
   13.0366   -4.9225    0.0000 C   0  0
   13.7572   -5.3280    0.0000 C   0  0
   13.7682   -6.1536    0.0000 C   0  0
   14.5556   -6.3993    0.0000 N   0  0
   15.0364   -5.7264    0.0000 C   0  0
   14.5417   -5.0615    0.0000 C   0  0
   14.8221   -7.1839    0.0000 C   0  0
    9.7516   -4.5687    0.0000 C   0  0
    9.0365   -4.1622    0.0000 C   0  0
    8.3252   -4.5803    0.0000 C   0  0
    8.3317   -5.4053    0.0000 C   0  0
    9.0494   -5.8122    0.0000 N   0  0
    9.7606   -5.3941    0.0000 C   0  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 11 14  1  0
  3 15  1  0
  1  2  1  0
  5  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <Source_Id>
C11739

> <Synonyms>
SB 200646
 N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SB 200646

> <Canonical_Smiles>
Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12

> <MMDid>
8643

> <Molecular_Formula>
C15H14N4O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.116761

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
    9.6625   -4.9262    0.0000 N   0  0
    9.3968   -4.1411    0.0000 C   0  0
    8.5878   -3.9839    0.0000 N   0  0
    9.9435   -3.5209    0.0000 O   0  0
    9.1843   -5.6027    0.0000 C   0  0
    9.6785   -6.2685    0.0000 C   0  0
   10.4534   -5.1768    0.0000 C   0  0
   10.4628   -6.0005    0.0000 C   0  0
   11.1804   -6.4033    0.0000 C   0  0
   11.1616   -4.7558    0.0000 C   0  0
   11.8822   -5.1613    0.0000 C   0  0
   11.8932   -5.9869    0.0000 C   0  0
   12.6806   -6.2326    0.0000 N   0  0
   13.1614   -5.5598    0.0000 C   0  0
   12.6667   -4.8948    0.0000 C   0  0
   12.9471   -7.0172    0.0000 C   0  0
    7.8766   -4.4020    0.0000 C   0  0
    7.1615   -3.9955    0.0000 C   0  0
    6.4502   -4.4136    0.0000 C   0  0
    6.4567   -5.2386    0.0000 C   0  0
    7.1744   -5.6455    0.0000 N   0  0
    7.8856   -5.2274    0.0000 C   0  0
  2  3  1  0
  2  4  2  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
  3 17  1  0
  1  2  1  0
  1  5  1  0
  5  6  1  0
  6  8  1  0
  7  1  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <Source_Id>
C11740

> <Synonyms>
SB 206553

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SB 206553

> <Canonical_Smiles>
Cn1ccc2cc3N(CCc3cc12)C(=O)Nc4cccnc4

> <MMDid>
8644

> <Molecular_Formula>
C17H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.132411

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   11.0083   -6.2845    0.0000 N   0  0
   10.7426   -5.4995    0.0000 C   0  0
    9.9336   -5.3423    0.0000 N   0  0
   11.2893   -4.8792    0.0000 O   0  0
   10.5301   -6.9610    0.0000 C   0  0
   11.0243   -7.6269    0.0000 C   0  0
   11.7993   -6.5352    0.0000 C   0  0
   11.8087   -7.3588    0.0000 C   0  0
   12.5262   -7.7616    0.0000 C   0  0
   12.5075   -6.1142    0.0000 C   0  0
   13.2281   -6.5196    0.0000 C   0  0
   13.2391   -7.3453    0.0000 C   0  0
    9.2224   -5.7603    0.0000 C   0  0
    8.5073   -5.3539    0.0000 C   0  0
    7.7961   -5.7720    0.0000 C   0  0
    7.8025   -6.5969    0.0000 C   0  0
    8.5202   -7.0038    0.0000 N   0  0
    9.2314   -6.5857    0.0000 C   0  0
   13.9375   -6.0984    0.0000 C   0  0
   14.6458   -5.6792    0.0000 F   0  0
   14.3417   -6.8083    0.0000 F   0  0
   13.5167   -5.3792    0.0000 F   0  0
   13.9573   -7.7512    0.0000 S   0  0
   13.9649   -8.5762    0.0000 C   0  0
 10  7  1  0
 11 12  1  0
  3 13  1  0
  1  2  1  0
  1  5  1  0
  5  6  1  0
  6  8  1  0
  7  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2  3  1  0
 11 19  1  0
  2  4  2  0
 19 20  1  0
  7  8  2  0
 19 21  1  0
  8  9  1  0
 19 22  1  0
  9 12  2  0
 12 23  1  0
 11 10  2  0
 23 24  1  0
M  END
> <Source_Id>
C11741

> <Synonyms>
SB 221284

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SB 221284

> <Canonical_Smiles>
CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F

> <MMDid>
8645

> <Molecular_Formula>
C16H14F3N3OS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.0809676

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   10.8708   -6.2929    0.0000 N   0  0
   10.6051   -5.5078    0.0000 C   0  0
    9.7961   -5.3506    0.0000 N   0  0
   11.1518   -4.8875    0.0000 O   0  0
   10.3926   -6.9694    0.0000 C   0  0
   10.8868   -7.6352    0.0000 C   0  0
   11.6618   -6.5435    0.0000 C   0  0
   11.6712   -7.3672    0.0000 C   0  0
   12.3887   -7.7699    0.0000 C   0  0
   12.3700   -6.1225    0.0000 C   0  0
   13.0906   -6.5280    0.0000 C   0  0
   13.1016   -7.3536    0.0000 C   0  0
    9.0849   -5.7687    0.0000 C   0  0
    8.3698   -5.3622    0.0000 C   0  0
    7.6586   -5.7803    0.0000 C   0  0
    7.6650   -6.6053    0.0000 C   0  0
    8.3827   -7.0122    0.0000 C   0  0
    9.0939   -6.5941    0.0000 C   0  0
   13.8000   -6.1068    0.0000 C   0  0
   14.5083   -5.6875    0.0000 F   0  0
   14.2042   -6.8167    0.0000 F   0  0
   13.3792   -5.3875    0.0000 F   0  0
   13.8198   -7.7595    0.0000 O   0  0
   13.8274   -8.5845    0.0000 C   0  0
    8.3892   -7.8371    0.0000 C   0  0
    7.6806   -8.2515    0.0000 C   0  0
    7.6871   -9.0765    0.0000 C   0  0
    8.4048   -9.4834    0.0000 C   0  0
    9.1160   -9.0653    0.0000 N   0  0
    9.1095   -8.2403    0.0000 C   0  0
    6.9409   -5.3734    0.0000 F   0  0
  6  8  1  0
  7  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2  3  1  0
 11 19  1  0
  2  4  2  0
 19 20  1  0
  7  8  2  0
 19 21  1  0
  8  9  1  0
 19 22  1  0
  9 12  2  0
 12 23  1  0
 11 10  2  0
 23 24  1  0
 10  7  1  0
 17 25  1  0
 11 12  1  0
  3 13  1  0
  1  2  1  0
  1  5  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  5  6  1  0
 15 31  1  0
M  END
> <Source_Id>
C11742

> <Synonyms>
SB 228357

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SB 228357

> <Canonical_Smiles>
COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)c4cccnc4)c2cc1C(F)(F)F

> <MMDid>
8646

> <Molecular_Formula>
C22H17F4N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.1256898

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   13.5208   -6.4387    0.0000 N   0  0
   13.2551   -5.6536    0.0000 C   0  0
   12.4461   -5.4964    0.0000 N   0  0
   13.8018   -5.0334    0.0000 O   0  0
   13.0426   -7.1152    0.0000 C   0  0
   13.5368   -7.7810    0.0000 C   0  0
   14.3118   -6.6893    0.0000 C   0  0
   14.3212   -7.5130    0.0000 C   0  0
   15.0387   -7.9158    0.0000 C   0  0
   15.0200   -6.2683    0.0000 C   0  0
   15.7406   -6.6738    0.0000 C   0  0
   15.7516   -7.4994    0.0000 C   0  0
   11.7349   -5.9145    0.0000 C   0  0
   11.0198   -5.5080    0.0000 C   0  0
   10.3086   -5.9261    0.0000 C   0  0
   10.3150   -6.7511    0.0000 C   0  0
   11.0327   -7.1580    0.0000 N   0  0
   11.7439   -6.7399    0.0000 C   0  0
   16.4500   -6.2526    0.0000 C   0  0
   17.1583   -5.8333    0.0000 F   0  0
   16.8542   -6.9625    0.0000 F   0  0
   16.0292   -5.5333    0.0000 F   0  0
    9.6038   -7.1692    0.0000 O   0  0
    8.8861   -6.7623    0.0000 C   0  0
    8.8828   -5.9417    0.0000 C   0  0
    8.1651   -5.5348    0.0000 C   0  0
    7.4539   -5.9529    0.0000 C   0  0
    7.4604   -6.7778    0.0000 N   0  0
    8.1781   -7.1847    0.0000 C   0  0
    8.1872   -8.0097    0.0000 C   0  0
   16.4698   -7.9054    0.0000 C   0  0
  6  8  1  0
  7  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2  3  1  0
 11 19  1  0
  2  4  2  0
 19 20  1  0
  7  8  2  0
 19 21  1  0
  8  9  1  0
 19 22  1  0
  9 12  2  0
 16 23  1  0
 11 10  2  0
 23 24  1  0
 10  7  1  0
 11 12  1  0
  3 13  1  0
  1  2  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  1  5  1  0
 29 30  1  0
  5  6  1  0
 12 31  1  0
M  END
> <Source_Id>
C11743

> <Synonyms>
SB 243213

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SB 243213

> <Canonical_Smiles>
Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F

> <MMDid>
8647

> <Molecular_Formula>
C22H19F3N4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.1460106

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    7.2875   -1.5500    0.0000 Cl  0  0
   -1.9750   -1.5500    0.0000 Cl  0  0
    0.2833   -2.3042    0.0000 C   0  0
    1.1083   -2.3042    0.0000 C   0  0
    1.5208   -1.5897    0.0000 C   0  0
    1.1083   -0.8752    0.0000 C   0  0
    0.2833   -0.8752    0.0000 C   0  0
   -0.1292   -1.5897    0.0000 C   0  0
   -0.1292   -0.1608    0.0000 N   0  0
   -0.9542   -1.5897    0.0000 O   0  0
    2.3458   -1.5897    0.0000 As  0  0
    3.1708   -1.5875    0.0000 As  0  0
    3.9958   -1.5875    0.0000 C   0  0
    4.4083   -2.3020    0.0000 C   0  0
    5.2333   -2.3020    0.0000 C   0  0
    5.6458   -1.5875    0.0000 C   0  0
    5.2333   -0.8730    0.0000 C   0  0
    4.4083   -0.8730    0.0000 C   0  0
    5.6458   -0.1586    0.0000 N   0  0
    6.4708   -1.5875    0.0000 O   0  0
  8 10  1  0
  5 11  1  0
  3  4  2  0
 11 12  2  3
  4  5  1  0
 12 13  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7  9  1  0
 17 19  1  0
 16 20  1  0
M  END
> <Source_Id>
C11744

> <Synonyms>
Salvarsan
 Arsphenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salvarsan

> <Canonical_Smiles>
Cl.Cl.Nc1cc(ccc1O)[As]=[As]c2ccc(O)c(N)c2

> <MMDid>
8648

> <Molecular_Formula>
C12H14As2Cl2N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
2

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.88642622

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   26.4756  -18.4552    0.0000 C   0  0
   27.6820  -17.7470    0.0000 C   0  0
   28.8884  -18.5074    0.0000 N   0  0
   27.6704  -16.3552    0.0000 O   0  0
   30.0830  -17.8282    0.0000 C   0  0
   30.1239  -16.4362    0.0000 C   0  0
   31.3074  -18.5363    0.0000 C   0  0
   31.3365  -15.7524    0.0000 C   0  0
   32.5827  -17.8515    0.0000 C   0  0
   32.5300  -16.4653    0.0000 C   0  0
   33.7424  -15.7873    0.0000 S   0  0
   34.9373  -16.4884    0.0000 N   0  0
   32.7456  -14.7836    0.0000 O   0  0
   34.9373  -15.0733    0.0000 O   0  0
   25.2642  -17.7613    0.0000 C   0  0
   24.0601  -18.4679    0.0000 C   0  0
   22.8484  -17.7815    0.0000 O   0  0
   24.0670  -19.8686    0.0000 O   0  0
   36.1698  -15.7887    0.0000 C   0  0
   37.3136  -16.6117    0.0000 N   0  0
   38.4536  -15.7774    0.0000 C   0  0
   38.0123  -14.4354    0.0000 C   0  0
   36.5996  -14.4403    0.0000 S   0  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  9 10  1  0
  1 15  1  0
  1  2  1  0
 15 16  1  0
  2  3  1  0
  2  4  2  0
 16 17  1  0
 16 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
M  END
> <Source_Id>
C11745
D07060

> <Synonyms>
Succinyl sulfathiazole
Succinylsulfathiazole (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Succinyl sulfathiazole

> <Canonical_Smiles>
OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2

> <MMDid>
8649

> <Molecular_Formula>
C13H13N3O5S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.029664

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   32.6900  -14.5600    0.0000 C   0  0  2  0  0  0
   32.6900  -15.8900    0.0000 C   0  0
   34.0200  -15.8900    0.0000 N   0  0
   34.0200  -14.5600    0.0000 C   0  0  2  0  0  0
   35.3500  -16.3100    0.0000 C   0  0  2  0  0  0
   36.1200  -15.2600    0.0000 C   0  0
   35.3500  -14.1400    0.0000 S   0  0
   37.1000  -16.1700    0.0000 C   0  0
   37.1000  -14.2800    0.0000 C   0  0
   35.7700  -17.7100    0.0000 C   0  0
   37.1700  -17.7100    0.0000 O   0  0
   35.0000  -18.7600    0.0000 O   0  0
   31.5000  -13.8600    0.0000 N   0  0
   30.3100  -14.5600    0.0000 C   0  0
   31.5000  -16.5900    0.0000 O   0  0
   30.3100  -15.8900    0.0000 O   0  0
   29.1200  -13.8600    0.0000 C   0  0
   29.1200  -12.5300    0.0000 C   0  0
   27.7900  -12.1100    0.0000 O   0  0
   27.0200  -13.1600    0.0000 N   0  0
   27.7900  -14.2800    0.0000 C   0  0
   27.7900  -16.8700    0.0000 C   0  0
   26.6700  -17.5700    0.0000 C   0  0
   26.6700  -18.9000    0.0000 C   0  0
   27.7900  -19.6000    0.0000 C   0  0
   28.9800  -18.9000    0.0000 C   0  0
   28.9800  -17.5700    0.0000 C   0  0
   30.2400  -11.6900    0.0000 C   0  0
   25.4800  -16.8700    0.0000 Cl  0  0
   30.1700  -16.8700    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 18 28  1  0
 23 29  1  0
 27 30  1  0
M  END
> <Source_Id>
C11748
DB00301

> <Synonyms>
Flucloxacillin
 Floxacillin
Flucloxacillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Flucloxacillin

> <Canonical_Smiles>
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl

> <MMDid>
8650

> <Molecular_Formula>
C19H17ClFN3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.05614891

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    4.5733   -5.9599    0.0000 N   0  0
    4.5629   -5.1074    0.0000 C   0  0  1  0  0  0
    5.3222   -6.1013    0.0000 C   0  0  2  0  0  0
    3.7208   -5.9668    0.0000 C   0  0
    3.7139   -5.1143    0.0000 C   0  0  1  0  0  0
    5.2981   -4.7799    0.0000 S   0  0
    5.7816   -5.3978    0.0000 C   0  0
    5.6471   -6.8676    0.0000 C   0  0
    3.1373   -6.5572    0.0000 O   0  0
    3.1200   -4.5309    0.0000 N   0  0
    6.4264   -4.8799    0.0000 C   0  0
    6.4444   -5.8909    0.0000 C   0  0
    6.4685   -6.9676    0.0000 O   0  0
    5.1463   -7.5303    0.0000 O   0  0
    2.3235   -4.7557    0.0000 C   0  0
    1.7332   -4.1758    0.0000 C   0  0
    2.1125   -5.5599    0.0000 O   0  0
    0.9324   -4.3964    0.0000 C   0  0
    0.3420   -3.8171    0.0000 C   0  0
    0.7290   -5.1971    0.0000 C   0  0
   -0.4552   -4.0413    0.0000 C   0  0
   -0.0683   -5.4254    0.0000 C   0  0
   -0.6621   -4.8419    0.0000 C   0  0
   -1.4625   -5.0542    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  2  0
  5 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
  4  5  1  0
  6  7  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C11749

> <Synonyms>
Penicillin T

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Penicillin T

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
8651

> <Molecular_Formula>
C16H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.109628

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   25.5937  -14.7233    0.0000 C   0  0  2  0  0  0
   25.5937  -16.1274    0.0000 C   0  0
   26.9978  -16.1274    0.0000 N   0  0
   26.9978  -14.7233    0.0000 C   0  0  2  0  0  0
   28.3317  -16.5486    0.0000 C   0  0  2  0  0  0
   29.1740  -15.4253    0.0000 C   0  0
   28.3317  -14.3021    0.0000 S   0  0
   30.1571  -16.4083    0.0000 C   0  0
   30.1571  -14.4424    0.0000 C   0  0
   28.8231  -17.8824    0.0000 C   0  0
   30.2271  -17.8824    0.0000 O   0  0
   27.9805  -19.0057    0.0000 O   0  0
   24.4002  -14.0213    0.0000 N   0  0
   23.2067  -14.7233    0.0000 C   0  0
   24.4002  -16.8294    0.0000 O   0  0
   23.2067  -16.1274    0.0000 O   0  0
   21.9880  -14.0262    0.0000 C   0  0  1  0  0  0
   20.7962  -14.7210    0.0000 C   0  0
   21.9880  -12.6256    0.0000 N   0  0
   19.5832  -14.0208    0.0000 C   0  0
   18.3703  -14.7210    0.0000 C   0  0
   18.3703  -16.1216    0.0000 C   0  0
   19.5832  -16.8218    0.0000 C   0  0
   20.7962  -16.1216    0.0000 C   0  0
   30.9447  -19.1250    0.0000 C   0  0
   32.3374  -19.1247    0.0000 O   0  0
   33.0449  -17.8987    0.0000 C   0  0
   32.3507  -16.6971    0.0000 O   0  0
   34.4338  -17.8985    0.0000 C   0  0
   35.8333  -17.8985    0.0000 C   0  0
   34.4337  -16.5142    0.0000 C   0  0
   34.4339  -19.3133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source_Id>
C11750
DB01604

> <Synonyms>
Pivampicillin
Pivampicillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pivampicillin

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O

> <MMDid>
8652

> <Molecular_Formula>
C22H29N3O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.177708

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
   25.9982  -12.9981    0.0000 C   0  0  2  0  0  0
   25.9982  -14.3963    0.0000 C   0  0
   27.3964  -14.3963    0.0000 N   0  0
   27.3964  -12.9981    0.0000 C   0  0  2  0  0  0
   28.7248  -14.8158    0.0000 C   0  0  2  0  0  0
   29.5637  -13.6972    0.0000 C   0  0
   28.7248  -12.5786    0.0000 S   0  0
   30.5425  -14.6760    0.0000 C   0  0
   30.5425  -12.7184    0.0000 C   0  0
   29.2141  -16.1441    0.0000 C   0  0
   30.6124  -16.1441    0.0000 O   0  0
   28.3752  -17.3326    0.0000 O   0  0
   24.8097  -12.2990    0.0000 N   0  0
   23.6212  -12.9981    0.0000 C   0  0
   24.8097  -15.0954    0.0000 O   0  0
   23.6212  -14.3963    0.0000 O   0  0
   22.3628  -12.2990    0.0000 C   0  0  1  0  0  0
   21.1743  -12.9981    0.0000 C   0  0
   22.3628  -10.9007    0.0000 N   0  0
   19.9858  -12.2990    0.0000 C   0  0
   18.7273  -12.9981    0.0000 C   0  0
   18.7273  -14.3963    0.0000 C   0  0
   19.9858  -15.0954    0.0000 C   0  0
   21.1743  -14.3963    0.0000 C   0  0
   31.3115  -17.4025    0.0000 C   0  0
   32.7097  -17.4025    0.0000 C   0  0
   30.8920  -18.7309    0.0000 O   0  0
   32.0106  -19.5698    0.0000 C   0  0
   33.1292  -18.7309    0.0000 C   0  0
   32.0106  -20.9681    0.0000 O   0  0
   34.4944  -19.0329    0.0000 C   0  0
   35.4386  -18.0016    0.0000 C   0  0
   35.0191  -16.6733    0.0000 C   0  0
   33.6540  -16.3712    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 26 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 26 34  2  0
M  END
> <Source_Id>
C11751

> <Synonyms>
Talampicillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Talampicillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45

> <MMDid>
8653

> <Molecular_Formula>
C24H23N3O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.130758

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   25.8235  -18.1363    0.0000 C   0  0  2  0  0  0
   25.8235  -19.5396    0.0000 C   0  0
   27.2269  -19.5396    0.0000 N   0  0
   27.2269  -18.1363    0.0000 C   0  0  2  0  0  0
   28.5615  -19.9733    0.0000 C   0  0  2  0  0  0
   29.3862  -18.8380    0.0000 C   0  0
   28.5615  -17.7026    0.0000 S   0  0
   30.3784  -19.8303    0.0000 C   0  0
   30.3784  -17.8457    0.0000 C   0  0
   28.9913  -21.2961    0.0000 C   0  0
   30.3945  -21.2961    0.0000 O   0  0
   28.1638  -22.4348    0.0000 O   0  0
   24.6110  -17.4363    0.0000 N   0  0
   23.3986  -18.1363    0.0000 C   0  0
   24.6110  -20.2396    0.0000 O   0  0
   22.1695  -17.4267    0.0000 C   0  0
   20.9711  -18.1187    0.0000 C   0  0
   23.3985  -19.5299    0.0000 O   0  0
   19.7853  -17.4340    0.0000 O   0  0
   20.9709  -19.5297    0.0000 O   0  0
   18.5932  -18.1224    0.0000 C   0  0
   22.1695  -16.0301    0.0000 C   0  0
   23.3973  -15.3212    0.0000 C   0  0
   23.3972  -13.9212    0.0000 C   0  0
   22.1847  -13.2213    0.0000 C   0  0
   20.9569  -13.9302    0.0000 C   0  0
   20.9570  -15.3302    0.0000 C   0  0
   17.4042  -17.4359    0.0000 C   0  0
   16.1917  -18.1359    0.0000 C   0  0
   16.1917  -19.5359    0.0000 C   0  0
   17.3808  -20.2224    0.0000 C   0  0
   18.5932  -19.5224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 32  1  0
M  END
> <Source_Id>
C11752

> <Synonyms>
Carfecillin
 Carbenicillin phenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carfecillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O

> <MMDid>
8654

> <Molecular_Formula>
C23H22N2O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.119859

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   27.6853  -14.5301    0.0000 C   0  0  2  0  0  0
   27.6853  -15.9281    0.0000 N   0  0
   28.8960  -16.6270    0.0000 C   0  0
   30.1068  -15.9281    0.0000 C   0  0
   30.1068  -14.5301    0.0000 C   0  0
   28.8960  -13.8311    0.0000 S   0  0
   26.2872  -14.5301    0.0000 C   0  0  1  0  0  0
   26.2872  -15.9281    0.0000 C   0  0
   25.0766  -13.8311    0.0000 N   0  0
   23.8657  -14.5301    0.0000 C   0  0
   23.8657  -15.9281    0.0000 O   0  0
   25.0766  -16.6270    0.0000 O   0  0
   22.6550  -13.8311    0.0000 C   0  0
   31.3362  -16.6382    0.0000 C   0  0
   28.8960  -18.0250    0.0000 C   0  0
   27.6686  -18.7339    0.0000 O   0  0
   30.0898  -18.7144    0.0000 O   0  5
   21.4248  -14.5418    0.0000 C   0  0
   32.5518  -15.9365    0.0000 N   0  3
   33.7634  -16.6360    0.0000 C   0  0
   34.9749  -15.9365    0.0000 C   0  0
   34.9749  -14.5376    0.0000 C   0  0
   33.7634  -13.8381    0.0000 C   0  0
   32.5518  -14.5376    0.0000 C   0  0
   20.3020  -13.7096    0.0000 S   0  0
   19.1618  -14.5211    0.0000 C   0  0
   19.5812  -15.8563    0.0000 C   0  0
   20.9806  -15.8700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 18 28  2  0
M  CHG  2  17  -1  19   1
M  END
> <Source_Id>
C11754

> <Synonyms>
Cephaloridine
 Cefaloridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cephaloridine

> <Canonical_Smiles>
[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13

> <MMDid>
8655

> <Molecular_Formula>
C19H17N3O4S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.066049

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   14.8079  -14.7176    0.0000 N   0  0
   14.8079  -13.8900    0.0000 C   0  0  1  0  0  0
   15.5941  -14.9658    0.0000 C   0  0
   13.9803  -14.7210    0.0000 C   0  0
   13.9803  -13.8900    0.0000 C   0  0  1  0  0  0
   15.5906  -13.6383    0.0000 C   0  0
   16.0768  -14.3003    0.0000 C   0  0
   15.8527  -15.7520    0.0000 C   0  0
   13.3837  -15.3038    0.0000 O   0  0
   13.2596  -13.4762    0.0000 C   0  0  1  0  0  0
   16.9044  -14.3003    0.0000 S   0  0
   16.6596  -15.9210    0.0000 O   0  0
   15.3010  -16.3658    0.0000 O   0  0
   12.5424  -13.8865    0.0000 O   0  0
   13.2527  -12.6451    0.0000 C   0  0
   17.6166  -13.8875    0.0000 C   0  0
   18.3291  -14.3000    0.0000 C   0  0
   19.0416  -13.8875    0.0000 N   0  0
   19.7541  -14.3000    0.0000 C   0  0
   20.4691  -13.8884    0.0000 C   0  0
   19.7531  -15.1250    0.0000 O   0  0
   11.7166  -13.8833    0.0000 S   0  0
   10.8916  -13.8833    0.0000 O   0  0
   11.7125  -13.0583    0.0000 O   0  0
   11.7125  -14.7083    0.0000 O   0  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  1  1
  5  4  1  1
  6  7  1  0
  1  2  1  0
 11 16  1  0
  1  3  1  0
 16 17  2  0
  1  4  1  0
 17 18  1  0
  2  5  1  0
 18 19  1  0
  2  6  1  1
 19 20  1  0
  3  7  2  0
 19 21  2  0
  3  8  1  0
 14 22  1  0
  4  9  2  0
 22 23  1  0
  5 10  1  0
 22 24  2  0
  7 11  1  0
 22 25  2  0
M  END
> <Source_Id>
C11755

> <Synonyms>
MM13902

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MM13902

> <Canonical_Smiles>
C[C@H](OS(=O)(=O)O)[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S\C=C\NC(=O)C

> <MMDid>
8656

> <Molecular_Formula>
C13H16N2O8S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.03481

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
   18.3898  -16.3286    0.0000 C   0  0  2  0  0  0
   18.3898  -17.7334    0.0000 C   0  0  2  0  0  0
   19.6033  -18.4323    0.0000 C   0  0
   20.8169  -17.7334    0.0000 O   0  0
   20.8169  -16.3286    0.0000 C   0  0  2  0  0  0
   19.6033  -15.6225    0.0000 C   0  0  2  0  0  0
   15.9682  -17.7405    0.0000 C   0  0  1  0  0  0
   17.1826  -18.4466    0.0000 C   0  0
   17.1773  -15.6332    0.0000 O   0  0
   19.5899  -14.2175    0.0000 O   0  0
   22.0258  -15.6225    0.0000 C   0  0
   23.2400  -16.3145    0.0000 C   0  0
   24.4544  -15.6156    0.0000 C   0  0
   25.6687  -16.3074    0.0000 C   0  0
   26.8759  -15.6084    0.0000 O   0  0
   28.0901  -16.3003    0.0000 C   0  0
   29.3045  -15.6013    0.0000 C   0  0
   30.5188  -16.2933    0.0000 C   0  0
   31.7330  -15.5944    0.0000 C   0  0
   32.9474  -16.2862    0.0000 C   0  0
   34.1618  -15.5873    0.0000 C   0  0
   35.3760  -16.2791    0.0000 C   0  0
   36.5832  -15.5801    0.0000 C   0  0
   37.7976  -16.2721    0.0000 C   0  0
   39.0120  -15.5661    0.0000 O   0  0
   23.2431  -17.7193    0.0000 C   0  0
   25.6718  -17.7122    0.0000 O   0  0
   37.8037  -17.6770    0.0000 O   0  0
   14.7497  -18.4450    0.0000 C   0  0  2  0  0  0
   13.5328  -17.7376    0.0000 C   0  0  2  0  0  0
   12.3144  -18.4421    0.0000 C   0  0  2  0  0  0
   11.0975  -17.7347    0.0000 C   0  0
   15.9894  -19.0819    0.0000 O   0  0
   12.3127  -19.8471    0.0000 O   0  0
   13.5345  -16.3328    0.0000 C   0  0
 31 32  1  0
  3  4  1  0
  7 33  1  1
 29 33  1  1
  4  5  1  0
 31 34  1  1
  5  6  1  0
 30 35  1  6
  7  8  1  0
  2  8  1  6
  1  9  1  1
  6 10  1  1
  5 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12 26  1  0
 14 27  2  0
 24 28  2  0
  7 29  1  0
  1  2  1  0
 29 30  1  0
  1  6  1  0
 30 31  1  0
  2  3  1  0
M  END
> <Source_Id>
C11758
DB00410

> <Synonyms>
Mupirocin
Mupirocin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mupirocin

> <Canonical_Smiles>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\C(=C\C(=O)OCCCCCCCCC(=O)O)\C)[C@H](O)[C@@H]2O

> <MMDid>
8657

> <Molecular_Formula>
C26H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.298535

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   15.4829  -22.4122    0.0000 C   0  0
   16.6957  -21.7070    0.0000 C   0  0
   17.9085  -22.4122    0.0000 N   0  0
   19.1214  -21.7070    0.0000 C   0  0
   20.3342  -22.4122    0.0000 C   0  0
   21.5399  -21.7070    0.0000 C   0  0
   22.7528  -22.4122    0.0000 O   0  0
   24.1490  -22.4122    0.0000 C   0  0
   24.8471  -21.1993    0.0000 C   0  0
   26.2432  -21.1993    0.0000 C   0  0
   24.8560  -23.6201    0.0000 O   0  0
   24.1400  -19.9842    0.0000 C   0  0
   24.8432  -18.7669    0.0000 O   0  0
   26.9378  -22.4093    0.0000 C   0  0
   28.3339  -22.4093    0.0000 C   0  0
   29.0356  -21.1993    0.0000 C   0  0
   28.3339  -19.9893    0.0000 C   0  0
   26.9378  -19.9893    0.0000 C   0  0
   17.9085  -23.8153    0.0000 C   0  0
   16.6924  -24.5133    0.0000 C   0  0
   19.6342  -23.6246    0.0000 C   0  0
   21.0342  -23.6246    0.0000 C   0  0
  2  3  1  0
  8 11  2  0
  5  6  1  0
  9 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
  4  5  1  0
  3 19  1  0
  9 10  1  0
 19 20  1  0
  5 21  1  0
  5 22  1  0
M  END
> <Source_Id>
C11760

> <Synonyms>
Amprotropine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amprotropine

> <Canonical_Smiles>
CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1

> <MMDid>
8658

> <Molecular_Formula>
C18H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.214744

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   27.0208  -20.0735    0.0000 C   0  0
   28.2140  -20.7753    0.0000 C   0  0
   27.0208  -18.6697    0.0000 C   0  0
   25.8276  -20.7753    0.0000 C   0  0
   28.2140  -22.1791    0.0000 C   0  0
   29.4773  -20.0735    0.0000 C   0  0
   25.8276  -17.9679    0.0000 C   0  0
   28.2140  -17.9679    0.0000 C   0  0
   24.5643  -20.0735    0.0000 C   0  0
   29.4773  -22.8809    0.0000 C   0  0
   30.6705  -20.7753    0.0000 C   0  0
   25.8276  -16.5642    0.0000 C   0  0
   28.2140  -16.5642    0.0000 C   0  0
   23.3711  -20.7753    0.0000 N   0  3
   30.6705  -22.1791    0.0000 C   0  0
   27.0208  -15.8623    0.0000 C   0  0
   22.1779  -20.0735    0.0000 C   0  0
   23.3711  -22.1791    0.0000 C   0  0
   20.9848  -20.7753    0.0000 C   0  0
   22.1555  -22.8809    0.0000 C   0  0
   23.3711  -19.3716    0.0000 C   0  0
   22.3786  -18.3791    0.0000 C   0  0
   28.2364  -19.3716    0.0000 O   0  0
   19.7214  -18.8101    0.0000 Br  0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 17 19  1  0
 11 15  2  0
 13 16  1  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
  1 23  1  0
M  CHG  2  14   1  24  -1
M  END
> <Source_Id>
C11761

> <Synonyms>
Tridihexethyl bromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tridihexethyl bromide

> <Canonical_Smiles>
[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2

> <MMDid>
8659

> <Molecular_Formula>
C21H36BrNO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.1980266

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
    1.5892   -4.9100    0.0000 C   0  0
    0.8747   -5.3238    0.0000 C   0  0
    2.3065   -5.3169    0.0000 C   0  0
    1.5892   -4.0818    0.0000 C   0  0
    0.8781   -6.1556    0.0000 C   0  0
    0.1568   -4.9135    0.0000 C   0  0
    2.3099   -6.1487    0.0000 C   0  0
    3.0210   -4.8997    0.0000 C   0  0
    2.2996   -3.6638    0.0000 O   0  0
    0.8678   -3.6672    0.0000 O   0  0
    1.5961   -6.5701    0.0000 O   0  0
    0.1602   -6.5736    0.0000 C   0  0
   -0.5578   -5.3273    0.0000 C   0  0
    3.0348   -6.5633    0.0000 C   0  0
    3.7458   -5.3031    0.0000 C   0  0
    2.2996   -2.8389    0.0000 C   0  0
   -0.5612   -6.1591    0.0000 C   0  0
    3.7527   -6.1418    0.0000 C   0  0
    3.0176   -2.4251    0.0000 C   0  0
    3.0176   -1.6003    0.0000 N   0  3
    3.7355   -1.1858    0.0000 C   0  0
    2.2996   -1.1858    0.0000 C   0  0
    3.7355   -2.0141    0.0000 C   0  0
    3.7355   -0.3609    0.0000 C   0  0
    4.4534   -1.6003    0.0000 C   0  0
    2.2961   -0.3574    0.0000 C   0  0
    1.5858   -1.6038    0.0000 C   0  0
    5.4306   -3.7776    0.0000 Cl  0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 12 17  2  0
 14 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  1  0
  7 11  1  0
 13 17  1  0
 15 18  1  0
M  CHG  2  20   1  28  -1
M  END
> <Source_Id>
C11762

> <Synonyms>
Propantheline chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propantheline chloride

> <Canonical_Smiles>
[Cl-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C

> <MMDid>
8660

> <Molecular_Formula>
C23H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.19142171

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    7.5704   -4.7053    0.0000 C   0  0
    8.2911   -4.2880    0.0000 C   0  0
    7.5738   -5.5363    0.0000 C   0  0
    6.8531   -4.2915    0.0000 O   0  0
    9.0083   -4.7053    0.0000 C   0  0
    8.2911   -5.9501    0.0000 C   0  0
    6.1359   -4.7087    0.0000 C   0  0
    9.0083   -5.5329    0.0000 C   0  0
    5.4152   -4.2949    0.0000 N   0  0
    6.1359   -5.5398    0.0000 O   0  0
    4.7014   -4.7122    0.0000 C   0  0
    9.7235   -4.2940    0.0000 C   0  0
   10.4373   -4.7077    0.0000 N   0  0
    9.7249   -3.4690    0.0000 C   0  0
   10.4359   -5.5327    0.0000 C   0  0
   11.1524   -4.2964    0.0000 C   0  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
  6  8  1  0
  5 12  1  0
  1  2  2  0
 12 13  1  0
  1  3  1  0
 12 14  1  0
  1  4  1  0
 13 15  1  0
  2  5  1  0
 13 16  1  0
M  END
> <Source_Id>
C11763

> <Synonyms>
Miotine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miotine

> <Canonical_Smiles>
CNC(=O)Oc1cccc(c1)C(C)N(C)C

> <MMDid>
8661

> <Molecular_Formula>
C12H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.136828

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    4.6697   -7.2992    0.0000 C   0  0
    4.0078   -6.9221    0.0000 C   0  0
    3.3010   -7.3475    0.0000 O   0  0
    4.0078   -6.1499    0.0000 C   0  0
    2.5219   -6.8428    0.0000 P   0  0
    1.8599   -6.4622    0.0000 C   0  0
    2.9887   -6.0678    0.0000 O   0  0
    2.0930   -7.5772    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
M  END
> <Source_Id>
C11764

> <Synonyms>
Sarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sarin

> <Canonical_Smiles>
CC(C)OP(=O)(C)F

> <MMDid>
8662

> <Molecular_Formula>
C4H10FO2P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.0402452

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    3.4708   -8.2167    0.0000 C   0  0
    3.4708   -9.0500    0.0000 C   0  0
    4.1745   -9.4667    0.0000 C   0  0
    4.8782   -9.0500    0.0000 C   0  0
    4.8782   -8.2167    0.0000 C   0  0
    4.1745   -7.8000    0.0000 N   0  0
    4.1756   -6.9667    0.0000 C   0  0
    5.6034   -7.8042    0.0000 C   0  0
    6.3238   -8.2251    0.0000 N   0  0
    7.0449   -7.8127    0.0000 O   0  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  2  0
  3  4  1  0
  9 10  1  0
M  END
> <Source_Id>
C11765

> <Synonyms>
ProPAM

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ProPAM

> <Canonical_Smiles>
CN1C=CCC=C1\C=N\O

> <MMDid>
8663

> <Molecular_Formula>
C7H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.079313

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   33.4328  -18.9778    0.0000 C   0  0
   34.6516  -18.2721    0.0000 C   0  0
   33.4386  -20.3832    0.0000 C   0  0
   32.2197  -18.2780    0.0000 O   0  0
   35.8646  -18.9778    0.0000 C   0  0
   34.6516  -21.0830    0.0000 C   0  0
   31.0068  -18.9835    0.0000 C   0  0
   35.8646  -20.3774    0.0000 C   0  0
   29.7880  -18.2837    0.0000 N   0  0
   31.0068  -20.3891    0.0000 O   0  0
   28.5808  -18.9895    0.0000 C   0  0
   37.0741  -18.2822    0.0000 C   0  0  1  0  0  0
   38.2813  -18.9818    0.0000 N   0  0
   37.0765  -16.8870    0.0000 C   0  0
   38.2789  -20.3771    0.0000 C   0  0
   39.4906  -18.2863    0.0000 C   0  0
   29.8526  -16.8885    0.0000 C   0  0
   31.0582  -16.1862    0.0000 C   0  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
  6  8  1  0
  5 12  1  0
  1  2  2  0
 12 13  1  0
  1  3  1  0
 12 14  1  6
  1  4  1  0
 13 15  1  0
  2  5  1  0
 13 16  1  0
  3  6  2  0
  9 17  1  0
  4  7  1  0
 17 18  1  0
M  END
> <Source_Id>
C11766
DB00989

> <Synonyms>
Rivastigmine
Rivastigmine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Rivastigmine

> <Canonical_Smiles>
CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C

> <MMDid>
8664

> <Molecular_Formula>
C14H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.168128

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   13.0083   -7.8375    0.0000 C   0  0
   13.0292   -8.6990    0.0000 C   0  0
   13.7348   -7.3879    0.0000 C   0  0
   13.7843   -9.0965    0.0000 N   0  0
   14.4822   -7.7956    0.0000 C   0  0
   14.5177   -8.6470    0.0000 C   0  0
   13.7629   -9.9411    0.0000 C   0  0
   12.2685   -7.4238    0.0000 C   0  0
   11.4150   -7.4238    0.0000 C   0  0
   12.5453   -6.5902    0.0000 N   0  0
   10.7221   -7.7806    0.0000 O   0  0
   11.1596   -6.5902    0.0000 N   0  0
   11.8456   -6.1038    0.0000 S   0  0
   10.0458   -7.3917    0.0000 C   0  0
    9.3708   -7.7792    0.0000 C   0  0
    8.6958   -7.3917    0.0000 C   0  0
    8.0208   -7.7792    0.0000 C   0  0
    7.3458   -7.3917    0.0000 C   0  0
    6.6708   -7.7792    0.0000 C   0  0
  4  6  1  0
  5  6  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 12 13  1  0
 11 14  1  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  1  3  2  0
 16 17  1  0
  2  4  1  0
 17 18  1  0
  3  5  1  0
 18 19  1  0
  8  1  1  0
M  END
> <Source_Id>
C11767
D06330

> <Synonyms>
Xanomeline
Xanomeline (USAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Xanomeline

> <Canonical_Smiles>
CCCCCCOc1nsnc1C2=CCCN(C)C2

> <MMDid>
8665

> <Molecular_Formula>
C14H23N3OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.156183

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   25.6871  -19.0066    0.0000 C   0  0
   25.6871  -20.4216    0.0000 C   0  0
   24.4700  -18.3077    0.0000 C   0  0
   26.8926  -18.3077    0.0000 C   0  0  2  0  0  0
   24.4700  -21.1321    0.0000 C   0  0
   23.2586  -19.0066    0.0000 C   0  0
   28.1038  -19.0008    0.0000 C   0  0  1  0  0  0
   26.8926  -16.9100    0.0000 O   0  0
   23.2586  -20.4216    0.0000 C   0  0
   29.3034  -18.3020    0.0000 N   0  0
   22.0473  -21.1088    0.0000 O   0  0
   28.0392  -20.3941    0.0000 C   0  0
   22.0521  -18.3098    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  1
  5  9  2  0
  7 10  1  1
  9 11  1  0
  6  9  1  0
  7 12  1  0
  6 13  1  0
M  END
> <Source_Id>
C11768

> <Synonyms>
alpha-Methylnoradrenaline
 Levonordefrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Methylnoradrenaline

> <Canonical_Smiles>
C[C@H](N)[C@H](O)c1ccc(O)c(O)c1

> <MMDid>
8666

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910582D

 19 19  0  0  1  0            999 V2000
   11.7328   -7.2903    0.0000 C   0  0
   11.7328   -8.1282    0.0000 C   0  0
   11.0121   -6.8765    0.0000 C   0  0
   12.4466   -6.8765    0.0000 C   0  0  2  0  0  0
   11.0121   -8.5489    0.0000 C   0  0
   10.2948   -7.2903    0.0000 C   0  0
   13.1638   -7.2869    0.0000 C   0  0
   12.4466   -6.0489    0.0000 O   0  0
   10.2948   -8.1282    0.0000 C   0  0
   13.8741   -6.8731    0.0000 N   0  0
    9.5776   -8.5351    0.0000 O   0  0
    9.5804   -6.8777    0.0000 N   0  0
   14.5901   -7.2828    0.0000 C   0  0
   15.3030   -6.8676    0.0000 C   0  0
   14.5934   -8.1078    0.0000 C   0  0
    8.7542   -6.8750    0.0000 S   0  0
    8.7500   -6.0500    0.0000 O   0  0
    8.7500   -7.7000    0.0000 O   0  0
    7.9292   -6.8750    0.0000 C   0  0
  5  9  2  0
  7 10  1  0
  9 11  1  0
  6  9  1  0
  6 12  1  0
  1  2  2  0
 10 13  1  0
  1  3  1  0
 13 14  1  0
  1  4  1  0
 13 15  1  0
  2  5  1  0
 12 16  1  0
  3  6  2  0
 16 17  2  0
  4  7  1  0
 16 18  2  0
  4  8  1  1
 16 19  1  0
M  END
> <Source_Id>
C11769

> <Synonyms>
R-Soterenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R-Soterenol

> <Canonical_Smiles>
CC(C)NC[C@H](O)c1ccc(O)c(NS(=O)(=O)C)c1

> <MMDid>
8667

> <Molecular_Formula>
C12H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.114379

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   21.4900  -16.1700    0.0000 C   0  0
   20.3000  -16.8700    0.0000 C   0  0
   22.6800  -16.8700    0.0000 C   0  0  2  0  0  0
   21.4900  -14.7700    0.0000 C   0  0
   19.0400  -16.1700    0.0000 C   0  0
   23.9400  -16.1700    0.0000 C   0  0
   22.6800  -18.2700    0.0000 O   0  0
   20.3000  -14.0700    0.0000 C   0  0
   19.0400  -14.7700    0.0000 C   0  0
   17.8500  -16.8700    0.0000 C   0  0
   25.1300  -16.8700    0.0000 N   0  0
   17.8500  -14.0700    0.0000 O   0  0
   16.6600  -16.1700    0.0000 O   0  0
   26.3200  -16.1700    0.0000 C   0  0
   27.5800  -16.8700    0.0000 C   0  0
   26.3200  -14.7700    0.0000 C   0  0
   27.5324  -15.4700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
  8  9  2  0
 14 17  1  0
M  END
> <Source_Id>
C11770
HMDB01937

> <Synonyms>
R-Salbutamol
 Levalbuterol
Salbutamol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
R-Salbutamol

> <Canonical_Smiles>
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1

> <MMDid>
8668

> <Molecular_Formula>
C13H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.152144

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
    3.1464  -10.4988    0.0000 C   0  0
    2.4303  -10.0859    0.0000 C   0  0
    3.1464  -11.3331    0.0000 C   0  0
    3.8667  -10.0859    0.0000 C   0  0  2  0  0  0
    1.7108  -10.4988    0.0000 C   0  0
    2.4303  -11.7570    0.0000 C   0  0
    4.5828  -10.4954    0.0000 C   0  0
    3.8591   -9.2517    0.0000 O   0  0
    1.7108  -11.3331    0.0000 C   0  0
    0.9871  -10.0859    0.0000 C   0  0
    5.3023  -10.0783    0.0000 N   0  0
    0.9871  -11.7570    0.0000 O   0  0
    0.2741  -10.4988    0.0000 O   0  0
    6.0150  -10.4919    0.0000 C   0  0  1  0  0  0
    6.7421  -10.0749    0.0000 C   0  0
    7.4616  -10.4885    0.0000 C   0  0
    7.4621  -11.3167    0.0000 C   0  0
    8.1816  -11.7262    0.0000 C   0  0
    8.8977  -11.3108    0.0000 C   0  0
    8.8943  -10.4775    0.0000 C   0  0
    8.1748  -10.0680    0.0000 C   0  0
    9.6214  -11.7203    0.0000 O   0  0
    9.6248  -12.5494    0.0000 C   0  0
    6.0139  -11.3150    0.0000 C   0  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
  6  9  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3  6  2  0
 19 22  1  0
  4  7  1  0
 22 23  1  0
  4  8  1  1
 14 24  1  1
M  END
> <Source_Id>
C11771

> <Synonyms>
Salmefamol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salmefamol

> <Canonical_Smiles>
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)cc1

> <MMDid>
8669

> <Molecular_Formula>
C19H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.178359

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
    3.1042   -9.1958    0.0000 C   0  0
    3.1042  -10.0250    0.0000 C   0  0
    3.8245  -10.4375    0.0000 C   0  0
    4.5365  -10.0250    0.0000 C   0  0
    4.5365   -9.1958    0.0000 C   0  0
    3.8245   -8.7792    0.0000 C   0  0
    2.3857   -8.7788    0.0000 Cl  0  0
    2.3857  -10.4379    0.0000 Cl  0  0
    5.2555   -8.7797    0.0000 C   0  0  2  0  0  0
    5.9738   -9.1969    0.0000 C   0  0
    6.6928   -8.7808    0.0000 N   0  0
    7.4111   -9.1980    0.0000 C   0  0
    8.1300   -8.7818    0.0000 C   0  0
    7.4105  -10.0271    0.0000 C   0  0
    5.2561   -7.9505    0.0000 O   0  0
  1  2  2  0
  2  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 12 14  1  0
  1  7  1  0
  9 15  1  1
M  END
> <Source_Id>
C11772

> <Synonyms>
DCI
 Dichloroisoproterenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DCI

> <Canonical_Smiles>
CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1

> <MMDid>
8670

> <Molecular_Formula>
C11H15Cl2NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.05306942

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   19.3738  -18.7989    0.0000 C   0  0
   19.3678  -17.3896    0.0000 C   0  0
   18.1575  -19.5005    0.0000 C   0  0
   18.1575  -16.6880    0.0000 C   0  0
   16.9414  -18.7929    0.0000 C   0  0
   16.9414  -17.3896    0.0000 C   0  0
   15.7253  -16.6880    0.0000 C   0  0
   14.5102  -15.9979    0.0000 N   0  0
   18.1589  -15.2891    0.0000 O   0  0
   19.3711  -14.5910    0.0000 C   0  0
   20.5819  -15.2917    0.0000 C   0  0
   21.7941  -14.5934    0.0000 C   0  0
   23.0048  -15.2942    0.0000 N   0  0
   24.2170  -14.5959    0.0000 C   0  0
   25.4276  -15.2966    0.0000 C   0  0
   26.6398  -14.5985    0.0000 N   0  0
   27.8507  -15.2991    0.0000 C   0  0
   29.0629  -14.6010    0.0000 O   0  0
   27.8492  -16.6980    0.0000 C   0  0
   26.6370  -17.3963    0.0000 C   0  0
   25.4310  -16.6924    0.0000 C   0  0
   24.2188  -17.3907    0.0000 C   0  0
   24.2173  -18.7896    0.0000 C   0  0
   25.4281  -19.4902    0.0000 C   0  0
   26.6403  -18.7921    0.0000 C   0  0
   23.0053  -19.4878    0.0000 O   0  0
   20.5804  -16.6905    0.0000 O   0  0
  4  6  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  3  0
 15 16  1  0
  5  6  2  0
 16 17  1  0
 17 18  2  0
  4  9  1  0
 17 19  1  0
  1  2  1  0
 19 20  1  0
  9 10  1  0
  1  3  2  0
 10 11  1  0
  2  4  2  0
 11 12  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  3  5  1  0
 23 26  1  0
 12 13  1  0
 27 11  1  0
M  END
> <Source_Id>
C11773

> <Synonyms>
Epanolol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epanolol

> <Canonical_Smiles>
OC(CNCCNC(=O)Cc1ccc(O)cc1)COc2ccccc2C#N

> <MMDid>
8671

> <Molecular_Formula>
C20H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.168857

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   19.4262  -21.0989    0.0000 C   0  0
   19.4902  -19.6906    0.0000 C   0  0
   18.2108  -21.8000    0.0000 C   0  0
   18.2108  -18.9895    0.0000 C   0  0
   16.9955  -21.0929    0.0000 C   0  0
   16.9955  -19.6906    0.0000 C   0  0
   15.7803  -18.9895    0.0000 C   0  0
   18.2121  -17.5916    0.0000 O   0  0
   19.4235  -16.8938    0.0000 C   0  0
   20.6334  -17.5941    0.0000 C   0  0
   21.8448  -16.8964    0.0000 C   0  0
   23.0546  -17.5965    0.0000 N   0  0
   24.2660  -16.8989    0.0000 C   0  0
   25.4759  -17.5990    0.0000 C   0  0
   20.6319  -18.9920    0.0000 O   0  0
   26.6847  -16.9004    0.0000 N   0  0
   27.8971  -17.6016    0.0000 C   0  0
   29.1105  -16.9021    0.0000 C   0  0
   29.1115  -15.5017    0.0000 C   0  0
   27.8991  -14.8005    0.0000 N   0  0
   26.6858  -15.5000    0.0000 C   0  0
   30.3206  -17.6019    0.0000 C   0  0
   25.4756  -14.8002    0.0000 O   0  0
   30.3227  -14.8036    0.0000 O   0  0
 11 12  1  0
  4  6  2  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
 14 16  1  0
  5  6  1  0
 15 10  1  0
  4  8  1  0
  1  2  2  0
  8  9  1  0
  1  3  1  0
  9 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2  4  1  0
 18 22  1  0
 10 11  1  0
 21 23  2  0
  3  5  2  0
 19 24  2  0
M  END
> <Source_Id>
C11774

> <Synonyms>
Primidolol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Primidolol

> <Canonical_Smiles>
CC1=CN(CCNCC(O)COc2ccccc2C)C(=O)NC1=O

> <MMDid>
8672

> <Molecular_Formula>
C17H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.168857

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    0.4025  -10.5370    0.0000 C   0  0
    0.3990   -9.7059    0.0000 C   0  0
   -0.3148  -10.9508    0.0000 C   0  0
   -0.3148   -9.2921    0.0000 C   0  0
   -1.0320  -10.5335    0.0000 C   0  0
   -1.0320   -9.7059    0.0000 C   0  0
   -0.3140   -8.4671    0.0000 O   0  0
    0.4009   -8.0553    0.0000 C   0  0
    1.1150   -8.4685    0.0000 C   0  0
    1.8299   -8.0568    0.0000 C   0  0
    2.5439   -8.4700    0.0000 N   0  0
    3.2588   -8.0582    0.0000 C   0  0
    3.9728   -8.4715    0.0000 C   0  0
    1.1141   -9.2935    0.0000 O   0  0
    4.6863   -8.0592    0.0000 N   0  0
    5.4018   -8.4730    0.0000 C   0  0
    6.1179   -8.0602    0.0000 O   0  0
    5.4012   -9.2980    0.0000 N   0  0
   -0.3164  -11.7758    0.0000 O   0  0
    4.6878   -9.7076    0.0000 C   0  0
    4.6872  -10.5326    0.0000 C   0  0
    5.4014  -10.9457    0.0000 O   0  0
    6.1161  -10.5337    0.0000 C   0  0
    6.1167   -9.7087    0.0000 C   0  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 15  1  0
 14  9  1  0
  4  7  1  0
  1  2  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
  1  3  1  0
 16 18  1  0
  8  9  1  0
  3 19  1  0
  2  4  1  0
  9 10  1  0
  3  5  2  0
 10 11  1  0
  4  6  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  END
> <Source_Id>
C11775

> <Synonyms>
Xamoterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xamoterol

> <Canonical_Smiles>
OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2

> <MMDid>
8673

> <Molecular_Formula>
C16H25N3O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.179422

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   15.6650  -14.2169    0.0000 C   0  0
   14.9573  -13.8058    0.0000 C   0  0
   15.6650  -15.0425    0.0000 C   0  0
   14.2421  -14.2169    0.0000 C   0  0
   14.9573  -15.4570    0.0000 C   0  0
   14.2421  -15.0425    0.0000 C   0  0
   13.5235  -13.8058    0.0000 O   0  0
   16.3880  -13.8005    0.0000 C   0  0
   17.1106  -14.2175    0.0000 C   0  0
   17.8336  -13.8011    0.0000 N   0  0
   17.1103  -15.0508    0.0000 C   0  0
  4  6  2  0
  4  7  1  0
  5  6  1  0
  1  8  1  0
  1  2  2  0
  8  9  1  0
  1  3  1  0
  9 10  1  0
  2  4  1  0
  9 11  1  0
  3  5  2  0
M  END
> <Source_Id>
C11776

> <Synonyms>
alpha-Methyl-m-tyramine
 Gepefrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Methyl-m-tyramine

> <Canonical_Smiles>
CC(N)Cc1cccc(O)c1

> <MMDid>
8674

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   21.3087  -16.7270    0.0000 C   0  0
   22.5218  -17.4268    0.0000 C   0  0
   20.1014  -17.4268    0.0000 C   0  0
   21.3087  -15.3272    0.0000 C   0  0
   23.7350  -16.7270    0.0000 N   0  0
   22.5218  -18.8266    0.0000 O   0  0
   18.8825  -16.7270    0.0000 C   0  0
   20.1014  -14.6215    0.0000 C   0  0
   24.9540  -17.4268    0.0000 N   0  0
   18.8825  -15.3272    0.0000 N   0  0
   26.1608  -16.7263    0.0000 C   0  0
   27.3708  -17.4209    0.0000 C   0  0
   26.1574  -15.3309    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
  1  2  1  0
 11 12  1  0
  1  3  2  0
 11 13  1  0
M  END
> <Source_Id>
C11777
IPRONIAZID
D02579
DB04818

> <Synonyms>
Iproniazid
iproniazid
Iproniazid (INN)
Iproniazid

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Iproniazid

> <Canonical_Smiles>
CC(C)NNC(=O)c1ccncc1

> <MMDid>
8675

> <Molecular_Formula>
C9H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.105862

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   -2.9858   -2.0220    0.0000 C   0  0
   -2.3110   -1.6391    0.0000 O   0  0
   -3.6553   -1.6327    0.0000 O   0  0
   -2.9898   -2.7970    0.0000 C   0  0
   -0.9677   -3.9689    0.0000 C   0  0  2  0  0  0
   -0.9677   -3.1964    0.0000 C   0  0
   -0.2980   -4.3626    0.0000 C   0  0  2  0  0  0
   -1.6374   -4.3523    0.0000 C   0  0  1  0  0  0
   -0.2980   -3.5309    0.0000 C   0  0
   -1.6408   -2.8095    0.0000 C   0  0
   -0.2911   -2.8095    0.0000 C   0  0
    0.3751   -3.9758    0.0000 C   0  0  1  0  0  0
   -0.3049   -5.1323    0.0000 C   0  0
   -2.4243   -3.6033    0.0000 O   0  0
   -1.6443   -5.1289    0.0000 C   0  0  2  0  0  0
    1.0759   -3.5275    0.0000 C   0  0
   -1.6408   -2.0294    0.0000 C   0  0
    0.3786   -3.2033    0.0000 C   0  0
   -0.2911   -2.0294    0.0000 C   0  0
    1.0517   -4.3661    0.0000 N   0  0
   -0.9746   -5.5151    0.0000 C   0  0
   -2.3167   -5.5082    0.0000 O   0  0
   -0.9677   -1.6432    0.0000 C   0  0
    1.7828   -3.9964    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  1  2  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  6
  8 14  1  6
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  2  0
 15 22  1  6
 17 23  1  0
 17  2  1  0
 20 24  1  0
 10 14  1  0
 12 18  1  0
 15 21  1  0
 16 20  1  0
 19 23  2  0
M  END
> <Source_Id>
C11778

> <Synonyms>
3-Acetylmorphine
 O(3)-Monoacetylmorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Acetylmorphine

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(OC(=O)C)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35

> <MMDid>
8676

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.3089  -14.1054    0.0000 C   0  0  2  0  0  0
   15.3055  -13.3269    0.0000 C   0  0
   15.9736  -14.4998    0.0000 C   0  0  2  0  0  0
   14.6263  -14.4894    0.0000 C   0  0  1  0  0  0
   15.9736  -13.7075    0.0000 C   0  0
   14.6263  -12.9436    0.0000 C   0  0
   15.9770  -12.9436    0.0000 C   0  0
   16.6486  -14.1123    0.0000 C   0  0  1  0  0  0
   15.9701  -15.2741    0.0000 C   0  0
   13.8555  -13.6635    0.0000 O   0  0
   14.6228  -15.2638    0.0000 C   0  0  2  0  0  0
   17.3208  -13.7213    0.0000 C   0  0
   14.6263  -12.1583    0.0000 C   0  0
   16.6520  -13.3304    0.0000 C   0  0
   15.9770  -12.1583    0.0000 C   0  0
   17.3277  -14.5026    0.0000 N   0  0
   15.2951  -15.6582    0.0000 C   0  0
   13.9444  -15.6547    0.0000 O   0  0
   15.3089  -11.7715    0.0000 C   0  0
   13.9513  -11.7715    0.0000 O   0  0
   18.0779  -14.2971    0.0000 C   0  0
   13.2561  -15.2526    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
 16 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 18 22  1  0
M  END
> <Source_Id>
C11779

> <Synonyms>
Heterocodeine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heterocodeine

> <Canonical_Smiles>
CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45

> <MMDid>
8677

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   15.6547  -15.6679    0.0000 C   0  0  2  0  0  0
   15.6513  -14.8894    0.0000 C   0  0
   16.3194  -16.0623    0.0000 C   0  0  2  0  0  0
   14.9763  -16.0519    0.0000 C   0  0  1  0  0  0
   16.3194  -15.2700    0.0000 C   0  0
   14.9763  -14.5061    0.0000 C   0  0
   16.3228  -14.5061    0.0000 C   0  0
   16.9944  -15.6748    0.0000 C   0  0  1  0  0  0
   16.3159  -16.8366    0.0000 C   0  0
   14.2013  -15.2260    0.0000 O   0  0
   14.9728  -16.8263    0.0000 C   0  0  2  0  0  0
   17.6667  -15.2838    0.0000 C   0  0
   14.9763  -13.7208    0.0000 C   0  0
   16.9978  -14.8929    0.0000 C   0  0
   16.3228  -13.7208    0.0000 C   0  0
   17.6736  -16.0651    0.0000 N   0  0
   15.6409  -17.2207    0.0000 C   0  0
   14.2902  -17.2172    0.0000 O   0  0
   15.6547  -13.3340    0.0000 C   0  0
   14.2971  -13.3340    0.0000 O   0  0
   18.4237  -15.8596    0.0000 C   0  0
   13.6020  -16.8151    0.0000 C   0  0
   12.9113  -17.2130    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
 16 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 18 22  1  0
  1  2  1  0
 22 23  1  0
M  END
> <Source_Id>
C11780

> <Synonyms>
6-Ethylmorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Ethylmorphine

> <Canonical_Smiles>
CCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45

> <MMDid>
8678

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   13.5995  -16.5041    0.0000 C   0  0
   14.2907  -16.9041    0.0000 O   0  0
   13.5995  -15.7083    0.0000 O   0  0
   12.9102  -16.9045    0.0000 C   0  0
   15.6547  -15.3554    0.0000 C   0  0  2  0  0  0
   15.6513  -14.5769    0.0000 C   0  0
   16.3194  -15.7498    0.0000 C   0  0  2  0  0  0
   14.9763  -15.7394    0.0000 C   0  0  1  0  0  0
   16.3194  -14.9575    0.0000 C   0  0
   14.9763  -14.1936    0.0000 C   0  0
   16.3228  -14.1936    0.0000 C   0  0
   16.9944  -15.3623    0.0000 C   0  0  1  0  0  0
   16.3159  -16.5241    0.0000 C   0  0
   14.2013  -14.9135    0.0000 O   0  0
   14.9728  -16.5138    0.0000 C   0  0  2  0  0  0
   17.6666  -14.9713    0.0000 C   0  0
   14.9763  -13.4083    0.0000 C   0  0
   16.9978  -14.5804    0.0000 C   0  0
   16.3228  -13.4083    0.0000 C   0  0
   17.6735  -15.7526    0.0000 N   0  0
   15.6409  -16.9082    0.0000 C   0  0
   15.6547  -13.0215    0.0000 C   0  0
   14.2971  -13.0215    0.0000 O   0  0
   18.4237  -15.5471    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  1  2  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  1
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  6
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  2  0
 12 20  1  1
 13 21  2  0
 15  2  1  6
 17 22  2  0
 17 23  1  0
 20 24  1  0
 10 14  1  0
 12 18  1  0
 15 21  1  0
 16 20  1  0
 19 22  1  0
M  END
> <Source_Id>
C11781

> <Synonyms>
6-Acetylmorphine
 6-O-Monoacetylmorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Acetylmorphine

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C)c35

> <MMDid>
8679

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   15.0214  -14.9346    0.0000 C   0  0  2  0  0  0
   15.0180  -14.1644    0.0000 C   0  0
   15.6819  -15.3290    0.0000 C   0  0  2  0  0  0
   14.3430  -15.3186    0.0000 C   0  0  1  0  0  0
   15.6819  -14.5409    0.0000 C   0  0
   14.3430  -13.7811    0.0000 C   0  0
   15.6853  -13.7811    0.0000 C   0  0
   16.3569  -14.9415    0.0000 C   0  0  1  0  0  0
   15.6784  -16.0991    0.0000 C   0  0
   13.5763  -14.4968    0.0000 O   0  0
   14.3395  -16.0888    0.0000 C   0  0  2  0  0  0
   17.0209  -14.5547    0.0000 C   0  0
   14.3430  -13.0000    0.0000 C   0  0
   16.3603  -14.1679    0.0000 C   0  0
   15.6853  -13.0000    0.0000 C   0  0
   17.0278  -15.3359    0.0000 N   0  0
   15.0076  -16.4790    0.0000 C   0  0
   13.6653  -16.4755    0.0000 O   0  0
   15.0214  -12.6131    0.0000 C   0  0
   13.6722  -12.6131    0.0000 O   0  0
   17.7779  -15.1304    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  1  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
 16 21  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C11782
DB01565

> <Synonyms>
Dihydromorphine
Dihydromorphine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dihydromorphine

> <Canonical_Smiles>
CN1CC[C@@]23[C@H]4CC[C@H](O)[C@@H]2Oc5c(O)ccc(C[C@@H]14)c35

> <MMDid>
8680

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   16.3124  -13.7790    0.0000 C   0  0  2  0  0  0
   17.0126  -13.3720    0.0000 C   0  0  2  0  0  0
   16.3158  -14.5834    0.0000 C   0  0
   14.9270  -13.7790    0.0000 C   0  0
   15.8012  -13.1174    0.0000 C   0  0
   17.7164  -13.7755    0.0000 C   0  0  2  0  0  0
   17.0057  -12.5571    0.0000 N   0  0
   17.0195  -14.9877    0.0000 C   0  0
   15.6197  -14.9877    0.0000 N   0  0
   14.9270  -14.5834    0.0000 C   0  0
   14.2309  -13.3823    0.0000 C   0  0
   16.2082  -12.5082    0.0000 C   0  0
   17.7233  -14.5869    0.0000 C   0  0
   18.4194  -13.3651    0.0000 C   0  0
   18.3987  -14.1695    0.0000 C   0  0
   17.7129  -12.1459    0.0000 C   0  0
   14.2309  -14.9912    0.0000 C   0  0
   13.5451  -13.7790    0.0000 C   0  0
   18.4228  -12.5502    0.0000 C   0  0
   19.0845  -13.7721    0.0000 C   0  0
   13.5451  -14.5834    0.0000 C   0  0
   17.0167  -15.8041    0.0000 C   0  0
   17.7292  -16.2083    0.0000 O   0  0
   16.3042  -16.2083    0.0000 O   0  0
   17.7250  -17.0291    0.0000 C   0  0
   18.3993  -14.9945    0.0000 O   0  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 15 26  1  0
M  END
> <Source_Id>
C11783

> <Synonyms>
Minovincinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Minovincinine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5CCC[C@](C1)(C(C)O)[C@@H]45

> <MMDid>
8681

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   15.9416  -13.3624    0.0000 C   0  0  2  0  0  0
   16.6418  -12.9554    0.0000 C   0  0  2  0  0  0
   15.9450  -14.1668    0.0000 C   0  0
   14.5562  -13.3624    0.0000 C   0  0
   15.4304  -12.7008    0.0000 C   0  0
   17.3456  -13.3589    0.0000 C   0  0  2  0  0  0
   16.6349  -12.1405    0.0000 N   0  0
   16.6487  -14.5711    0.0000 C   0  0
   15.2489  -14.5711    0.0000 N   0  0
   14.5562  -14.1668    0.0000 C   0  0
   13.8601  -12.9657    0.0000 C   0  0
   15.8374  -12.0916    0.0000 C   0  0
   17.3525  -14.1703    0.0000 C   0  0
   18.0486  -12.9485    0.0000 C   0  0
   18.0279  -13.7529    0.0000 C   0  0
   17.3421  -11.7293    0.0000 C   0  0
   13.8601  -14.5746    0.0000 C   0  0
   13.1743  -13.3624    0.0000 C   0  0
   18.0520  -12.1336    0.0000 C   0  0
   18.7137  -13.3555    0.0000 C   0  0
   13.1743  -14.1668    0.0000 C   0  0
   16.6459  -15.3875    0.0000 C   0  0
   17.3584  -15.7917    0.0000 O   0  0
   15.9334  -15.7917    0.0000 O   0  0
   17.3542  -16.6125    0.0000 C   0  0
   18.0285  -14.5779    0.0000 O   0  0
   18.7433  -14.9898    0.0000 C   0  0
   18.7439  -15.8148    0.0000 O   0  0
   19.4574  -14.5768    0.0000 C   0  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
  1  5  1  1
 27 28  2  0
  2  6  1  0
 27 29  1  0
M  END
> <Source_Id>
C11784

> <Synonyms>
Echitovenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Echitovenine

> <Canonical_Smiles>
COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5CCC[C@](C1)(C(C)OC(=O)C)[C@@H]45

> <MMDid>
8682

> <Molecular_Formula>
C23H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.204908

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   15.3964  -14.5179    0.0000 C   0  0  2  0  0  0
   15.3930  -13.7478    0.0000 C   0  0
   16.0611  -14.9123    0.0000 C   0  0  2  0  0  0
   14.7221  -14.9019    0.0000 C   0  0  1  0  0  0
   16.0611  -14.1242    0.0000 C   0  0
   14.7221  -13.3644    0.0000 C   0  0
   16.0645  -13.3644    0.0000 C   0  0
   16.7319  -14.5248    0.0000 C   0  0  1  0  0  0
   16.0576  -15.6824    0.0000 C   0  0
   13.9513  -14.0802    0.0000 O   0  0
   14.7186  -15.6721    0.0000 C   0  0  2  0  0  0
   17.4000  -14.1380    0.0000 C   0  0
   14.7221  -12.5833    0.0000 C   0  0
   16.7353  -13.7513    0.0000 C   0  0
   16.0645  -12.5833    0.0000 C   0  0
   17.4069  -14.9192    0.0000 N   0  0
   15.3826  -16.0623    0.0000 C   0  0
   14.0402  -16.0588    0.0000 O   0  0
   15.3964  -12.1965    0.0000 C   0  0
   14.0471  -12.1965    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
M  END
> <Source_Id>
C11785

> <Synonyms>
Normorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Normorphine

> <Canonical_Smiles>
O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3)c45

> <MMDid>
8683

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.0547  -14.1013    0.0000 C   0  0  2  0  0  0
   15.0513  -13.3311    0.0000 C   0  0
   15.7194  -14.4957    0.0000 C   0  0  2  0  0  0
   14.3804  -14.4853    0.0000 C   0  0  1  0  0  0
   15.7194  -13.7075    0.0000 C   0  0
   14.3804  -12.9478    0.0000 C   0  0
   15.7228  -12.9478    0.0000 C   0  0
   16.3902  -14.1082    0.0000 C   0  0  1  0  0  0
   15.7159  -15.2657    0.0000 C   0  0
   13.6096  -13.6635    0.0000 O   0  0
   14.3769  -15.2554    0.0000 C   0  0  2  0  0  0
   17.0583  -13.7213    0.0000 C   0  0
   14.3804  -12.1666    0.0000 C   0  0
   16.3936  -13.3346    0.0000 C   0  0
   15.7228  -12.1666    0.0000 C   0  0
   17.0652  -14.5026    0.0000 N   0  3
   15.0450  -15.6457    0.0000 C   0  0
   13.7027  -15.6422    0.0000 O   0  0
   15.0547  -11.7798    0.0000 C   0  0
   13.7054  -11.7798    0.0000 O   0  0
   17.4630  -15.1867    0.0000 O   0  5
   17.7458  -14.0958    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  2  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  2  0
 13 20  1  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  1  0
 16 21  1  0
  1  2  1  0
 16 22  1  0
M  CHG  2  16   1  21  -1
M  END
> <Source_Id>
C11786

> <Synonyms>
Morphine N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morphine N-oxide

> <Canonical_Smiles>
C[N+]1([O-])CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35

> <MMDid>
8684

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   13.9751   -7.0886    0.0000 C   0  0  2  0  0  0
   13.9717   -6.3127    0.0000 C   0  0
   14.6372   -7.4782    0.0000 C   0  0  2  0  0  0
   13.2992   -7.4713    0.0000 C   0  0  1  0  0  0
   14.5544   -6.5265    0.0000 C   0  0
   13.2958   -5.9265    0.0000 C   0  0
   14.6441   -5.9265    0.0000 C   0  0
   15.3096   -7.0920    0.0000 C   0  0  1  0  0  0
   14.6337   -8.2506    0.0000 C   0  0
   12.6751   -6.7231    0.0000 O   0  0
   13.2923   -8.2403    0.0000 C   0  0  2  0  0  0
   16.0130   -6.5265    0.0000 C   0  0
   13.2958   -5.1472    0.0000 C   0  0
   15.3130   -6.3162    0.0000 C   0  0
   14.6441   -5.1472    0.0000 C   0  0
   15.9820   -7.4817    0.0000 N   0  0
   13.9613   -8.6334    0.0000 C   0  0
   12.6165   -8.6265    0.0000 O   0  0
   13.9751   -4.7610    0.0000 C   0  0
   12.6234   -4.7610    0.0000 O   0  0
   16.8027   -7.0782    0.0000 C   0  0
   17.4303   -7.4334    0.0000 C   0  0
   18.0475   -7.0644    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  6
  4 10  1  6
  4 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  0
  8 16  1  1
  9 17  2  0
 11 18  1  6
 13 19  1  0
 13 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  2  0
  6 10  1  0
  8 14  1  0
 11 17  1  0
 12 16  1  0
 15 19  2  0
M  END
> <Source_Id>
C11787

> <Synonyms>
Nalorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nalorphine

> <Canonical_Smiles>
O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45

> <MMDid>
8685

> <Molecular_Formula>
C19H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.152144

$$$$

  SciTegic01210910582D

 18 21  0  0  1  0            999 V2000
   14.5525  -14.9769    0.0000 C   0  0  1  0  0  0
   14.5559  -14.1915    0.0000 C   0  0
   15.2345  -15.3735    0.0000 C   0  0  2  0  0  0
   15.1138  -14.4191    0.0000 C   0  0
   13.8705  -15.3700    0.0000 C   0  0
   15.2414  -13.8026    0.0000 C   0  0
   13.8843  -13.7957    0.0000 C   0  0
   15.9207  -14.9838    0.0000 C   0  0  1  0  0  0
   15.2345  -16.1590    0.0000 C   0  0
   16.5890  -14.4156    0.0000 C   0  0
   13.8705  -16.1590    0.0000 C   0  0
   15.9241  -14.1984    0.0000 C   0  0
   15.2483  -13.0205    0.0000 C   0  0
   13.8912  -13.0101    0.0000 C   0  0
   16.5994  -15.3838    0.0000 N   0  0
   14.5525  -16.5591    0.0000 C   0  0
   14.5732  -12.6205    0.0000 C   0  0
   17.3083  -14.9708    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  1
  9 16  1  0
 13 17  2  0
  8 12  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C11788

> <Synonyms>
N-Methyl morphinan
 17-Methylmorphinan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl morphinan

> <Canonical_Smiles>
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccccc34

> <MMDid>
8686

> <Molecular_Formula>
C17H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.183049

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
    6.2774   -8.9228    0.0000 C   0  0  1  0  0  0
    6.2808   -8.1457    0.0000 C   0  0
    6.9512   -9.3152    0.0000 C   0  0  2  0  0  0
    6.8347   -8.3733    0.0000 C   0  0
    5.5996   -9.3117    0.0000 C   0  0
    6.9581   -7.7610    0.0000 C   0  0
    5.6134   -7.7541    0.0000 C   0  0
    7.6290   -8.9297    0.0000 C   0  0  1  0  0  0
    6.9512  -10.0965    0.0000 C   0  0
    8.2889   -8.3698    0.0000 C   0  0
    7.6324   -8.1526    0.0000 C   0  0
    6.9650   -6.9872    0.0000 C   0  0
    5.6203   -6.9768    0.0000 C   0  0
    8.2993   -9.3255    0.0000 N   0  0
    6.2981   -6.5914    0.0000 C   0  0
    4.9083   -6.5666    0.0000 O   0  0
    9.0042   -8.9125    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  1
 12 15  2  0
  8 11  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C11789

> <Synonyms>
Metazocine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metazocine

> <Canonical_Smiles>
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C

> <MMDid>
8687

> <Molecular_Formula>
C15H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.162314

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    9.7865   -7.3003    0.0000 C   0  0
   10.4674   -7.7058    0.0000 C   0  0
   11.1539   -7.3166    0.0000 C   0  0
   11.1579   -6.5231    0.0000 C   0  0
   11.8500   -6.1355    0.0000 C   0  0
   12.5310   -6.5411    0.0000 C   0  0
   12.5233   -7.3321    0.0000 C   0  0
   11.8312   -7.7197    0.0000 C   0  0
    9.0952   -7.6880    0.0000 N   0  0
    7.0317   -7.2770    0.0000 C   0  0  1  0  0  0
    7.0351   -6.4832    0.0000 C   0  0
    7.7178   -7.6777    0.0000 C   0  0  2  0  0  0
    7.5971   -6.7108    0.0000 C   0  0
    6.3412   -7.6742    0.0000 C   0  0
    7.7247   -6.0859    0.0000 C   0  0
    6.3509   -6.0790    0.0000 C   0  0
    8.4082   -7.2839    0.0000 C   0  0  1  0  0  0
    7.7178   -8.4673    0.0000 C   0  0
    9.0848   -6.7073    0.0000 C   0  0
    8.4116   -6.4901    0.0000 C   0  0
    7.7316   -5.2956    0.0000 C   0  0
    6.3578   -5.2852    0.0000 C   0  0
    7.0482   -4.8914    0.0000 C   0  0
    5.6375   -4.8667    0.0000 O   0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 12 18  1  6
 13 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  2  0
 17  9  1  1
 21 23  2  0
 17 20  1  0
 19  9  1  0
 22 23  1  0
 22 24  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  1
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
M  END
> <Source_Id>
C11790

> <Synonyms>
Phenazocine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenazocine

> <Canonical_Smiles>
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc4ccccc4

> <MMDid>
8688

> <Molecular_Formula>
C22H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.209264

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   14.2482  -15.9270    0.0000 C   0  0  1  0  0  0
   14.2516  -15.1332    0.0000 C   0  0
   14.9428  -16.3236    0.0000 C   0  0
   14.8221  -15.3608    0.0000 C   0  0
   13.5621  -16.3201    0.0000 C   0  0
   14.9497  -14.7359    0.0000 C   0  0
   13.5759  -14.7290    0.0000 C   0  0
   15.6331  -15.9339    0.0000 C   0  0  1  0  0  0
   16.3097  -15.3573    0.0000 C   0  0
   15.6365  -15.1401    0.0000 C   0  0
   14.9566  -13.9456    0.0000 C   0  0
   13.5828  -13.9352    0.0000 C   0  0
   16.3201  -16.3339    0.0000 N   0  0
   14.2731  -13.5414    0.0000 C   0  0
   15.5692  -16.7941    0.0000 C   0  0
   12.8958  -13.5375    0.0000 O   0  0
   12.8781  -15.9260    0.0000 C   0  0
   14.2588  -16.7175    0.0000 C   0  0
   16.9958  -15.9417    0.0000 C   0  0
   17.6750  -16.3333    0.0000 C   0  0  2  0  0  0
   18.0677  -17.0140    0.0000 C   0  0
   18.4592  -16.3321    0.0000 C   0  0
   17.2833  -17.0125    0.0000 O   0  0
  7 12  2  0
  8 13  1  1
 11 14  2  0
  8 10  1  0
  9 13  1  0
 12 14  1  0
  3 15  1  0
 12 16  1  0
  1  2  1  0
  5 17  1  0
  1  3  1  0
  1  4  1  1
  5  1  1  0
  2  6  2  0
  2  7  1  0
 18  3  1  0
 13 19  1  0
  3  8  1  0
 20 19  1  0
  4  9  1  0
  6 10  1  0
 20 21  1  0
 20 22  1  0
 22 21  1  0
  6 11  1  0
 20 23  1  6
M  END
> <Source_Id>
C11791

> <Synonyms>
Bremazocine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bremazocine

> <Canonical_Smiles>
CC[C@]12CCN(CC3(O)CC3)[C@H](Cc4ccc(O)cc14)C2(C)C

> <MMDid>
8689

> <Molecular_Formula>
C20H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.219829

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    4.3497   -3.3824    0.0000 C   0  0
    3.6283   -3.7928    0.0000 C   0  0
    5.0677   -3.7928    0.0000 C   0  0
    3.6283   -2.9645    0.0000 C   0  0
    5.0642   -2.9645    0.0000 C   0  0
    3.6283   -4.6211    0.0000 C   0  0
    2.9138   -3.3749    0.0000 C   0  0
    5.7815   -3.3824    0.0000 C   0  0
    5.0677   -4.6246    0.0000 O   0  0
    3.6283   -2.1362    0.0000 C   0  0
    5.0642   -2.1362    0.0000 C   0  0
    2.9138   -5.0391    0.0000 C   0  0
    2.1924   -3.7928    0.0000 C   0  0
    4.3497   -1.7182    0.0000 N   0  0
    2.1924   -4.6211    0.0000 C   0  0
    4.3497   -0.8900    0.0000 C   0  0
    1.4739   -3.3802    0.0000 O   0  0
    6.4994   -3.7962    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
 11 14  1  0
 13 15  2  0
 13 17  1  0
  1  2  1  0
  8 18  1  0
M  END
> <Source_Id>
C11792

> <Synonyms>
Ketobemidone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ketobemidone

> <Canonical_Smiles>
CCC(=O)C1(CCN(C)CC1)c2cccc(O)c2

> <MMDid>
8690

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
   10.4184   -7.7311    0.0000 C   0  0  2  0  0  0
   11.1073   -8.1484    0.0000 C   0  0  1  0  0  0
    9.7122   -8.1277    0.0000 C   0  0  2  0  0  0
   10.4219   -6.9250    0.0000 C   0  0
   11.1177   -7.3284    0.0000 C   0  0
   11.8211   -7.7484    0.0000 C   0  0  2  0  0  0
   11.0970   -8.9546    0.0000 C   0  0
   10.7776   -8.7574    0.0000 C   0  0
    9.7018   -8.9339    0.0000 C   0  0  2  0  0  0
    9.3095   -7.2147    0.0000 O   0  0
    9.7225   -6.5189    0.0000 C   0  0
   11.1246   -6.5292    0.0000 C   0  0
   12.5100   -7.3457    0.0000 C   0  0
   12.5169   -8.1587    0.0000 N   0  0
   11.8315   -6.9388    0.0000 C   0  0
   10.3943   -9.3470    0.0000 C   0  0  1  0  0  0
   10.0749   -8.3436    0.0000 C   0  0
    8.8888   -8.9270    0.0000 O   0  0
    9.7294   -5.7057    0.0000 C   0  0
   11.1315   -5.7161    0.0000 C   0  0
   13.2197   -7.7553    0.0000 C   0  0
   10.3805  -10.1531    0.0000 C   0  0  1  0  0  0
    8.3102   -9.4987    0.0000 C   0  0
   10.4357   -5.3023    0.0000 C   0  0
    9.0233   -5.2919    0.0000 O   0  0
   11.0728  -10.5704    0.0000 C   0  0
    9.6708  -10.5497    0.0000 C   0  0
    9.6708   -9.7470    0.0000 O   0  0
   11.7832  -10.1635    0.0000 C   0  0
   12.4921  -10.5785    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  2  0
  5 13  1  0
  6 14  1  1
  6 15  1  0
 16  7  1  6
  8 17  2  0
  9 18  1  0
 11 19  2  0
 12 20  1  0
 14 21  1  0
 16 22  1  0
 18 23  1  0
 19 24  1  0
 19 25  1  0
 22 26  1  0
 22 27  1  1
 22 28  1  6
 26 29  1  0
  9 16  1  0
  9 17  1  6
 10 11  1  0
 12 15  1  0
 14 13  1  1
 20 24  2  0
 29 30  1  0
  1  2  1  0
M  END
> <Source_Id>
C11793

> <Synonyms>
Etorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Etorphine

> <Canonical_Smiles>
CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]4Oc5c(O)ccc6C[C@H]2N(C)CC[C@@]34c56

> <MMDid>
8691

> <Molecular_Formula>
C25H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.240959

$$$$

  SciTegic01210910582D

 31 37  0  0  1  0            999 V2000
    7.5725   -6.3186    0.0000 C   0  0  2  0  0  0
    8.2615   -6.7359    0.0000 C   0  0  1  0  0  0
    6.8664   -6.7152    0.0000 C   0  0  2  0  0  0
    7.5760   -5.5125    0.0000 C   0  0
    8.2719   -5.9159    0.0000 C   0  0
    8.9711   -6.3359    0.0000 C   0  0  2  0  0  0
    8.2512   -7.5421    0.0000 C   0  0
    7.9318   -7.3449    0.0000 C   0  0
    6.8560   -7.5214    0.0000 C   0  0  2  0  0  0
    6.4637   -5.8022    0.0000 O   0  0
    6.8767   -5.1064    0.0000 C   0  0
    8.2788   -5.1167    0.0000 C   0  0
    9.6642   -5.9332    0.0000 C   0  0
    9.6711   -6.7462    0.0000 N   0  0
    8.9815   -5.5263    0.0000 C   0  0
    7.5484   -7.9345    0.0000 C   0  0  1  0  0  0
    7.2290   -6.9311    0.0000 C   0  0
    6.0430   -7.5145    0.0000 O   0  0
    6.8836   -4.2932    0.0000 C   0  0
    8.2857   -4.3036    0.0000 C   0  0
   10.3738   -6.3428    0.0000 C   0  0
    7.5346   -8.7406    0.0000 C   0  0
    5.4643   -8.0862    0.0000 C   0  0
    7.5898   -3.8898    0.0000 C   0  0
    6.1775   -3.8794    0.0000 O   0  0
    8.2270   -9.1579    0.0000 C   0  0
    6.8250   -9.1372    0.0000 C   0  0
    6.8250   -8.3345    0.0000 O   0  0
   11.0821   -6.7589    0.0000 C   0  0
   11.4838   -7.4690    0.0000 C   0  0
   11.8997   -6.7579    0.0000 C   0  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  6
  4 11  1  0
  4 12  2  0
  5 13  1  0
  6 14  1  1
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  2  0
 12 20  1  0
 14 21  1  0
 16 22  1  6
 18 23  1  0
 19 24  1  0
 19 25  1  0
 22 26  1  0
 22 27  1  0
 22 28  1  0
  9 16  1  0
  9 17  1  6
 10 11  1  0
 12 15  1  0
 14 13  1  1
 20 24  2  0
  1  2  1  0
 21 29  1  0
  1  3  1  0
  1  4  1  0
 29 30  1  0
 29 31  1  0
 31 30  1  0
M  END
> <Source_Id>
C11794

> <Synonyms>
Diprenorphine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diprenorphine

> <Canonical_Smiles>
CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56

> <MMDid>
8692

> <Molecular_Formula>
C26H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.256609

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    5.9167   -3.8250    0.0000 C   0  0
    6.6208   -4.2333    0.0000 C   0  0
    6.6181   -3.4156    0.0000 C   0  0
    2.4475   -3.3936    0.0000 C   0  0  2  0  0  0
    3.1281   -3.8026    0.0000 C   0  0
    1.7456   -3.7819    0.0000 C   0  0
    2.4510   -2.5917    0.0000 C   0  0
    3.1385   -2.9909    0.0000 C   0  0
    3.8336   -3.4109    0.0000 C   0  0  2  0  0  0
    3.1178   -4.6004    0.0000 C   0  0
    1.7559   -2.1897    0.0000 C   0  0
    3.1454   -2.2000    0.0000 C   0  0
    4.5142   -3.0082    0.0000 C   0  0
    4.5211   -3.8129    0.0000 N   0  0
    3.8440   -2.6055    0.0000 C   0  0
    1.7628   -1.3849    0.0000 C   0  0
    3.1523   -1.3953    0.0000 C   0  0
    5.2197   -3.4137    0.0000 C   0  0
    2.4648   -0.9857    0.0000 C   0  0
    1.0496   -3.3675    0.0000 C   0  0
    4.5498   -2.2080    0.0000 O   0  0
    1.0640   -0.9710    0.0000 O   0  0
  3  2  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  1
  9 15  1  0
 11 16  2  0
 12 17  1  0
 14 18  1  0
 16 19  1  0
 12 15  1  0
 14 13  1  1
 17 19  2  0
 18  1  1  0
  6 20  1  0
  1  2  1  0
 15 21  2  0
  1  3  1  0
 16 22  1  0
M  END
> <Source_Id>
C11795

> <Synonyms>
Ethylketocyclazocine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethylketocyclazocine

> <Canonical_Smiles>
CC[C@@]12CCN(CC3CC3)[C@@H](C1C)C(=O)c4ccc(O)cc24

> <MMDid>
8693

> <Molecular_Formula>
C19H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.188529

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
    4.3634   -7.4133    0.0000 C   0  0
    5.1925   -7.4267    0.0000 C   0  0
    5.5917   -8.1507    0.0000 C   0  0
    6.4207   -8.1641    0.0000 C   0  0
    6.8489   -7.4563    0.0000 C   0  0
    6.4438   -6.7311    0.0000 C   0  0
    5.6148   -6.7178    0.0000 C   0  0
    6.8720   -6.0193    0.0000 Cl  0  0
    7.6779   -7.4697    0.0000 Cl  0  0
    3.9625   -6.6923    0.0000 C   0  0
    3.1376   -6.6789    0.0000 N   0  0
    4.3865   -5.9845    0.0000 O   0  0
    2.7367   -5.9579    0.0000 C   0  0
    2.7136   -7.3866    0.0000 C   0  0
    3.1619   -5.2556    0.0000 C   0  0
    2.7610   -4.5346    0.0000 C   0  0
    1.9361   -4.5212    0.0000 C   0  0
    1.5121   -5.2289    0.0000 C   0  0
    1.9130   -5.9500    0.0000 C   0  0
    1.4913   -6.6591    0.0000 N   0  0
    0.6689   -6.7347    0.0000 C   0  0
    0.4870   -7.5394    0.0000 C   0  0
    1.1961   -7.9610    0.0000 C   0  0
    1.8163   -7.4170    0.0000 C   0  0
 10 12  2  0
  4  5  2  0
 11 13  1  0
  5  6  1  0
 11 14  1  0
  6  7  2  0
  7  2  1  0
  1  2  1  0
  6  8  1  0
  5  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
  1 10  1  0
  2  3  2  0
 10 11  1  0
  3  4  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <Source_Id>
C11796

> <Synonyms>
U 50488

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
U 50488

> <Canonical_Smiles>
CN(C1CCCCC1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3

> <MMDid>
8694

> <Molecular_Formula>
C19H26Cl2N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.14221842

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   28.2001  -15.3634    0.0000 C   0  0
   29.4623  -14.7669    0.0000 N   0  0
   30.7236  -15.3759    0.0000 C   0  0
   31.0299  -16.7320    0.0000 C   0  0
   27.8850  -16.7368    0.0000 C   0  0
   30.1606  -17.8329    0.0000 N   0  0
   28.7591  -17.8310    0.0000 C   0  0
   27.1749  -14.4100    0.0000 C   0  0
   25.8365  -14.8210    0.0000 C   0  0
   25.5213  -16.1944    0.0000 C   0  0
   26.5466  -17.1480    0.0000 C   0  0
   28.1455  -19.1040    0.0000 C   0  0
   26.7454  -19.1040    0.0000 C   0  0
   26.0454  -20.3166    0.0000 C   0  0
   26.7454  -21.5290    0.0000 C   0  0
   28.1455  -21.5290    0.0000 C   0  0
   28.8455  -20.3166    0.0000 C   0  0
   30.2417  -20.3165    0.0000 F   0  0
   29.4681  -13.3715    0.0000 C   0  0
   31.9443  -14.7016    0.0000 C   0  0
   33.1569  -15.4016    0.0000 N   0  0
   34.3694  -14.7016    0.0000 C   0  0
   35.5819  -15.4016    0.0000 C   0  0
   34.3694  -13.3015    0.0000 O   0  0
   35.5819  -16.8016    0.0000 C   0  0
   36.9134  -17.2343    0.0000 S   0  0
   37.7363  -16.1016    0.0000 C   0  0
   36.9134  -14.9690    0.0000 C   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 17 18  1  0
  2 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  END
> <Source_Id>
C11797

> <Synonyms>
Tifluadom

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tifluadom

> <Canonical_Smiles>
CN1C(CNC(=O)c2ccsc2)CN=C(c3ccccc3F)c4ccccc14

> <MMDid>
8695

> <Molecular_Formula>
C22H20FN3OS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.1311112

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   26.8382  -17.3809    0.0000 C   0  0
   26.8382  -18.7828    0.0000 C   0  0
   28.0522  -19.4838    0.0000 C   0  0
   29.2664  -18.7828    0.0000 C   0  0
   29.2664  -17.3809    0.0000 C   0  0
   28.0522  -16.6800    0.0000 C   0  0
   25.6242  -19.4838    0.0000 O   0  0
   24.4270  -18.7924    0.0000 C   0  0
   30.4991  -16.6690    0.0000 C   0  0
   31.7060  -17.3656    0.0000 N   0  0
   32.8899  -16.6819    0.0000 C   0  0
   34.0855  -17.3721    0.0000 C   0  0
   31.7064  -18.7824    0.0000 C   0  0
   30.4689  -19.4978    0.0000 N   0  0
   30.4696  -20.8997    0.0000 C   0  0
   31.6840  -21.6000    0.0000 C   0  0
   32.9216  -20.8846    0.0000 C   0  0
   32.9208  -19.4827    0.0000 C   0  0
   35.2750  -16.6852    0.0000 N   0  0
   36.4677  -17.3738    0.0000 C   0  0
   35.2751  -15.2783    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C11798

> <Synonyms>
Mepyramine
 Pyrilamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mepyramine

> <Canonical_Smiles>
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1

> <MMDid>
8696

> <Molecular_Formula>
C17H23N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.184112

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   14.8206  -15.0949    0.0000 C   0  0
   15.5344  -15.5087    0.0000 C   0  0
   14.0689  -15.4260    0.0000 C   0  0
   14.7344  -14.2708    0.0000 N   0  0
   16.2516  -15.0949    0.0000 C   0  0
   13.5171  -14.8122    0.0000 N   0  0
   13.9275  -14.0984    0.0000 C   0  0
   16.9659  -15.5076    0.0000 C   0  0
   17.6805  -15.0953    0.0000 N   0  0
   18.3949  -15.5080    0.0000 C   0  0
   19.1095  -15.0957    0.0000 S   0  0
   18.3946  -16.3330    0.0000 N   0  0
   19.1089  -16.7458    0.0000 C   0  0
  3  6  1  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  1  2  1  0
  8  9  1  0
  1  3  2  0
  9 10  1  0
  1  4  1  0
 10 11  2  0
  2  5  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C11799

> <Synonyms>
SK&F 91581

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SK&F 91581

> <Canonical_Smiles>
CNC(=S)NCCCc1c[nH]cn1

> <MMDid>
8697

> <Molecular_Formula>
C8H14N4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.093917

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    2.5057   -6.7190    0.0000 C   0  0
    1.7499   -7.0542    0.0000 C   0  0
    2.4195   -5.8872    0.0000 N   0  0
    3.2272   -7.1335    0.0000 C   0  0
    1.1982   -6.4362    0.0000 N   0  0
    1.6085   -5.7182    0.0000 C   0  0
    3.9451   -6.7190    0.0000 S   0  0
    4.6630   -7.1335    0.0000 C   0  0
    5.3810   -6.7190    0.0000 C   0  0
    6.0990   -7.1335    0.0000 N   0  0
    6.8204   -6.7190    0.0000 C   0  0
    7.5342   -7.1335    0.0000 N   0  0
    6.8204   -5.8872    0.0000 S   0  0
    8.2522   -6.7190    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  5  6  1  0
M  END
> <Source_Id>
C11800

> <Synonyms>
Thiaburimamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiaburimamide

> <Canonical_Smiles>
CNC(=S)NCCSCc1c[nH]cn1

> <MMDid>
8698

> <Molecular_Formula>
C8H14N4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.065988

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    0.7516   -6.1065    0.0000 C   0  0
   -0.0043   -6.4375    0.0000 C   0  0
    0.6654   -5.2747    0.0000 N   0  0
    1.4730   -6.5168    0.0000 C   0  0
   -0.5560   -5.8237    0.0000 N   0  0
   -0.1457   -5.1057    0.0000 C   0  0
    2.1909   -6.1065    0.0000 C   0  0
    2.9089   -6.5168    0.0000 C   0  0
    3.6268   -6.1065    0.0000 C   0  0
    4.3448   -6.5168    0.0000 N   0  0
    5.0663   -6.1065    0.0000 C   0  0
    5.7801   -6.5168    0.0000 N   0  0
    5.0663   -5.2747    0.0000 S   0  0
    6.4980   -6.1065    0.0000 C   0  0
   -0.1778   -7.2482    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  5  6  1  0
  2 15  1  0
M  END
> <Source_Id>
C11801

> <Synonyms>
4-Methylburimamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methylburimamide

> <Canonical_Smiles>
CNC(=S)NCCCCc1nc[nH]c1C

> <MMDid>
8699

> <Molecular_Formula>
C10H18N4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.125217

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.2932   -9.9732    0.0000 C   0  0
   -0.4626  -10.3083    0.0000 C   0  0
    0.2070   -9.1414    0.0000 N   0  0
    1.0147  -10.3876    0.0000 C   0  0
   -1.0143   -9.6904    0.0000 N   0  0
   -0.6040   -8.9724    0.0000 C   0  0
    1.7326   -9.9732    0.0000 O   0  0
    2.4505  -10.3876    0.0000 C   0  0
    3.1685   -9.9732    0.0000 C   0  0
    3.8865  -10.3876    0.0000 N   0  0
    4.6079   -9.9732    0.0000 C   0  0
    5.3217  -10.3876    0.0000 N   0  0
    4.6079   -9.1414    0.0000 S   0  0
    6.0397   -9.9732    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  5  6  1  0
M  END
> <Source_Id>
C11802

> <Synonyms>
Oxaburimamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxaburimamide

> <Canonical_Smiles>
CNC(=S)NCCOCc1c[nH]cn1

> <MMDid>
8700

> <Molecular_Formula>
C8H14N4OS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.088832

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   32.0600  -16.6600    0.0000 N   0  0
   32.0600  -18.0600    0.0000 C   0  0
   33.2500  -18.7600    0.0000 N   0  0
   34.5100  -18.0600    0.0000 C   0  0
   34.5100  -16.6600    0.0000 C   0  0
   33.2500  -15.9600    0.0000 C   0  0
   36.8900  -16.6600    0.0000 C   0  0
   35.7000  -15.9600    0.0000 C   0  0
   36.8900  -18.0600    0.0000 C   0  0
   38.1500  -18.7600    0.0000 C   0  0
   39.3400  -18.0600    0.0000 C   0  0
   39.3400  -16.6600    0.0000 C   0  0
   40.6700  -18.4800    0.0000 O   0  0
   41.5100  -17.3600    0.0000 C   0  0
   40.6700  -16.2400    0.0000 O   0  0
   38.1500  -15.9600    0.0000 C   0  0
   30.8700  -18.7600    0.0000 N   0  0
   29.6100  -18.0600    0.0000 C   0  0
   28.4200  -18.7600    0.0000 C   0  0
   27.2300  -18.0600    0.0000 S   0  0
   25.9700  -18.7600    0.0000 C   0  0
   24.7800  -18.0600    0.0000 C   0  0
   33.2500  -14.5600    0.0000 O   0  0
   24.7800  -16.6600    0.0000 N   0  0
   23.4500  -16.2400    0.0000 C   0  0
   22.6100  -17.3600    0.0000 N   0  0
   23.4500  -18.4800    0.0000 C   0  0
   23.0300  -19.8100    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  5  8  1  0
  7  9  2  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
 10 11  2  0
 12 16  2  0
  7 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 27 28  1  0
M  END
> <Source_Id>
C11803

> <Synonyms>
Oxmetidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxmetidine

> <Canonical_Smiles>
Cc1[nH]cnc1CSCCNC2=NC(=O)C(=CN2)Cc3ccc4OCOc4c3

> <MMDid>
8701

> <Molecular_Formula>
C19H21N5O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.136511

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    3.9041   -6.7333    0.0000 N   0  0
   -1.1159   -5.4948    0.0000 C   0  0
   -1.1171   -6.3263    0.0000 C   0  0
   -0.3981   -6.7434    0.0000 C   0  0
    0.3226   -6.3258    0.0000 C   0  0
    0.3197   -5.4912    0.0000 C   0  0
   -0.3999   -5.0821    0.0000 C   0  0
    1.0416   -6.7417    0.0000 O   0  0
    1.7541   -6.3250    0.0000 C   0  0
    2.4708   -6.7375    0.0000 C   0  0
    3.1875   -6.3208    0.0000 C   0  0
   -1.8360   -6.7424    0.0000 C   0  0
   -2.5543   -6.3252    0.0000 N   0  0
   -2.5473   -5.4953    0.0000 C   0  0
   -3.2615   -5.0824    0.0000 C   0  0
   -3.9829   -5.4908    0.0000 C   0  0
   -3.9855   -6.3209    0.0000 C   0  0
   -3.2668   -6.7426    0.0000 C   0  0
    4.6214   -6.3143    0.0000 C   0  0
    5.3824   -6.6511    0.0000 N   0  0
    5.9367   -6.0321    0.0000 C   0  0
    5.5176   -5.3148    0.0000 N   0  0
    4.7070   -5.4889    0.0000 N   0  0
    4.0887   -4.9381    0.0000 C   0  0
    6.7616   -6.1156    0.0000 N   0  0
  3  4  1  0
  3 12  1  0
  4  5  2  0
 12 13  1  0
 13 14  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  8  9  1  0
  9 10  1  0
  2  3  2  0
 10 11  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 11  1  1  0
 23 24  1  0
  8  5  1  0
 21 25  1  0
M  END
> <Source_Id>
C11804

> <Synonyms>
Lamtidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lamtidine

> <Canonical_Smiles>
Cn1nc(N)nc1NCCCOc2cccc(CN3CCCCC3)c2

> <MMDid>
8702

> <Molecular_Formula>
C18H28N6O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.232459

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   35.9298  -18.7037    0.0000 N   0  0
   27.4551  -16.6129    0.0000 C   0  0
   27.4531  -18.0166    0.0000 C   0  0
   28.6667  -18.7207    0.0000 C   0  0
   29.8763  -18.0157    0.0000 C   0  0
   29.8714  -16.6068    0.0000 C   0  0
   28.6637  -15.9162    0.0000 C   0  0
   31.0903  -18.7178    0.0000 O   0  0
   32.3003  -18.0144    0.0000 C   0  0
   33.5100  -18.7108    0.0000 C   0  0
   34.7199  -18.0073    0.0000 C   0  0
   26.2393  -18.7190    0.0000 C   0  0
   25.0267  -18.0147    0.0000 N   0  0
   25.0385  -16.6137    0.0000 C   0  0
   23.8330  -15.9167    0.0000 C   0  0
   22.6150  -16.6061    0.0000 C   0  0
   22.6106  -18.0075    0.0000 C   0  0
   23.8241  -18.7194    0.0000 C   0  0
   37.1408  -17.9963    0.0000 C   0  0
   37.1408  -16.5963    0.0000 N   0  0
   35.9477  -15.9073    0.0000 C   0  0
   38.4723  -18.4290    0.0000 N   0  0
   39.2952  -17.2963    0.0000 C   0  0
   38.4723  -16.1637    0.0000 N   0  0
   40.6700  -17.2962    0.0000 C   0  0
   41.3726  -16.0791    0.0000 O   0  0
  3 12  1  0
  4  5  2  0
 12 13  1  0
 13 14  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  8  9  1  0
  9 10  1  0
  2  3  2  0
 10 11  1  0
 11  1  1  0
  8  5  1  0
  3  4  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C11805

> <Synonyms>
Loxtidine
 Lavoltidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Loxtidine

> <Canonical_Smiles>
Cn1nc(CO)nc1NCCCOc2cccc(CN3CCCCC3)c2

> <MMDid>
8703

> <Molecular_Formula>
C19H29N5O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.232125

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   27.6414  -20.5450    0.0000 C   0  0
   28.3493  -19.3338    0.0000 C   0  0
   26.2723  -20.2525    0.0000 N   0  0
   28.3376  -21.7620    0.0000 C   0  0
   27.4015  -18.2923    0.0000 N   0  0
   29.7478  -19.3456    0.0000 C   0  0
   26.1260  -18.8540    0.0000 C   0  0
   29.7361  -21.7679    0.0000 C   0  0
   30.4383  -20.5567    0.0000 C   0  0
   24.9148  -18.1578    0.0000 S   0  0
   30.4323  -22.9791    0.0000 O   0  0
   23.7037  -18.8599    0.0000 C   0  0
   24.9148  -16.7593    0.0000 O   0  0
   31.8308  -22.9849    0.0000 C   0  0
   22.4925  -18.1578    0.0000 C   0  0
   21.2813  -18.8599    0.0000 C   0  0
   22.4925  -16.7593    0.0000 N   0  0
   20.0644  -18.1578    0.0000 C   0  0
   21.2813  -20.2583    0.0000 O   0  0
   21.2813  -16.0572    0.0000 C   0  0
   20.0644  -16.7593    0.0000 C   0  0
   18.8532  -18.8599    0.0000 O   0  0
   17.6420  -18.1578    0.0000 C   0  0
   32.5258  -24.2001    0.0000 F   0  0
   32.5357  -21.7755    0.0000 F   0  0
   20.0689  -20.9582    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
 22 23  1  0
  5  7  1  0
  8  9  1  0
 20 21  1  0
 14 24  1  0
  1  2  2  0
 14 25  1  0
  1  3  1  0
 19 26  1  0
M  END
> <Source_Id>
C11806

> <Synonyms>
Pantoprazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pantoprazole

> <Canonical_Smiles>
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC

> <MMDid>
8704

> <Molecular_Formula>
C16H15F2N3O4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.0751344

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   11.4849  -15.7615    0.0000 C   0  0  1  0  0  0
   11.8823  -16.3263    0.0000 C   0  0
   10.8195  -15.9723    0.0000 C   0  0
   11.4780  -14.0995    0.0000 C   0  0  1  0  0  0
   11.7721  -15.1292    0.0000 C   0  0
   12.5139  -16.1831    0.0000 C   0  0  1  0  0  0
   11.4746  -16.8884    0.0000 N   0  0
   10.8161  -16.6672    0.0000 C   0  0
   10.2176  -15.6210    0.0000 C   0  0
   13.4603  -14.0995    0.0000 C   0  0
   11.0486  -13.5494    0.0000 O   0  0
   12.4643  -15.0624    0.0000 C   0  0  1  0  0  0
   12.8617  -15.6314    0.0000 N   0  0
   13.0664  -16.4902    0.0000 C   0  0
   10.2176  -17.0185    0.0000 C   0  0
    9.6086  -15.9723    0.0000 C   0  0
   13.4569  -15.9385    0.0000 C   0  0  1  0  0  0
   13.8220  -15.4805    0.0000 C   0  0
    9.6086  -16.6672    0.0000 C   0  0
   14.3737  -15.8318    0.0000 C   0  0
   15.0522  -15.9853    0.0000 C   0  0
   15.2595  -16.6542    0.0000 C   0  0
   10.4448  -13.1995    0.0000 C   0  0
   10.4494  -12.4996    0.0000 O   0  0
    9.8364  -13.5455    0.0000 C   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
 11 23  1  0
  1  2  1  0
 23 24  2  0
  1  3  1  0
 23 25  1  0
M  END
> <Source_Id>
C11807

> <Synonyms>
Vinorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vinorine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3C[C@]45[C@H](OC(=O)C)C3[C@H]1C[C@H]2C4=Nc6ccccc56

> <MMDid>
8705

> <Molecular_Formula>
C21H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.168128

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
   15.3516  -15.1740    0.0000 C   0  0  1  0  0  0
   15.7531  -15.7471    0.0000 C   0  0  2  0  0  0
   14.6779  -15.3848    0.0000 C   0  0
   15.3447  -13.4911    0.0000 C   0  0  1  0  0  0
   15.6430  -14.5333    0.0000 C   0  0
   16.3973  -15.5997    0.0000 C   0  0  1  0  0  0
   15.3413  -16.3134    0.0000 N   0  0
   14.6745  -16.0922    0.0000 C   0  0
   14.0676  -15.0293    0.0000 C   0  0
   17.3520  -13.4911    0.0000 C   0  0
   14.9069  -12.9327    0.0000 O   0  0
   16.3435  -14.4665    0.0000 C   0  0  1  0  0  0
   16.7492  -15.0397    0.0000 N   0  0
   16.9539  -15.9111    0.0000 C   0  0
   14.0676  -16.4477    0.0000 C   0  0
   13.4503  -15.3848    0.0000 C   0  0
   17.3527  -15.3510    0.0000 C   0  0  1  0  0  0
   17.7178  -14.8888    0.0000 C   0  0  1  0  0  0
   13.4503  -16.0922    0.0000 C   0  0
   18.2779  -15.2443    0.0000 C   0  0
   18.3625  -14.6027    0.0000 O   0  0
   18.9647  -15.4020    0.0000 C   0  0
   19.1762  -16.0750    0.0000 C   0  0
   14.2990  -12.5787    0.0000 C   0  0
   14.3036  -11.8704    0.0000 O   0  0
   13.6822  -12.9289    0.0000 C   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  6
 20 22  2  0
 22 23  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
 11 24  1  0
  1  2  1  0
 24 25  2  0
  1  3  1  0
 24 26  1  0
M  END
> <Source_Id>
C11808

> <Synonyms>
1,2-Dihydrovomilenine
 2-beta-(R)-1,2-Dihydrovomilenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydrovomilenine

> <Canonical_Smiles>
C\C=C\1/[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O

> <MMDid>
8706

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
   15.3516  -14.7573    0.0000 C   0  0  1  0  0  0
   15.7531  -15.3305    0.0000 C   0  0  2  0  0  0
   14.6779  -14.9681    0.0000 C   0  0
   15.3447  -13.0745    0.0000 C   0  0  1  0  0  0
   15.6430  -14.1167    0.0000 C   0  0
   16.3973  -15.1831    0.0000 C   0  0  1  0  0  0
   15.3413  -15.8967    0.0000 N   0  0
   14.6745  -15.6755    0.0000 C   0  0
   14.0676  -14.6126    0.0000 C   0  0
   17.3520  -13.0745    0.0000 C   0  0
   14.9069  -12.5160    0.0000 O   0  0
   16.3435  -14.0499    0.0000 C   0  0  1  0  0  0
   16.7492  -14.6230    0.0000 N   0  0
   16.9539  -15.4944    0.0000 C   0  0
   14.0676  -16.0310    0.0000 C   0  0
   13.4503  -14.9681    0.0000 C   0  0
   17.3527  -14.9344    0.0000 C   0  0  1  0  0  0
   17.7178  -14.4721    0.0000 C   0  0  1  0  0  0
   13.4503  -15.6755    0.0000 C   0  0
   18.2779  -14.8276    0.0000 C   0  0  1  0  0  0
   18.3625  -14.1861    0.0000 O   0  0
   18.9647  -14.9853    0.0000 C   0  0
   19.1762  -15.6583    0.0000 C   0  0
   14.2990  -12.1620    0.0000 C   0  0
   14.3036  -11.4537    0.0000 O   0  0
   13.6822  -12.5122    0.0000 C   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  6
 20 22  1  1
 22 23  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
 11 24  1  0
  1  2  1  0
 24 25  2  0
  1  3  1  0
 24 26  1  0
M  END
> <Source_Id>
C11809

> <Synonyms>
17-O-Acetylnorajmaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-O-Acetylnorajmaline

> <Canonical_Smiles>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O

> <MMDid>
8707

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210910582D

 23 28  0  0  1  0            999 V2000
   15.3641  -15.4698    0.0000 C   0  0  1  0  0  0
   15.7615  -16.0346    0.0000 C   0  0  2  0  0  0
   14.6987  -15.6764    0.0000 C   0  0
   15.3572  -13.8078    0.0000 C   0  0  1  0  0  0
   15.6513  -14.8375    0.0000 C   0  0
   16.3931  -15.8872    0.0000 C   0  0  1  0  0  0
   15.3538  -16.5926    0.0000 N   0  0
   14.6953  -16.3755    0.0000 C   0  0
   14.0967  -15.3293    0.0000 C   0  0
   17.3395  -13.8078    0.0000 C   0  0
   14.9253  -13.2560    0.0000 O   0  0
   16.3435  -14.7707    0.0000 C   0  0  1  0  0  0
   16.7409  -15.3355    0.0000 N   0  0
   16.9456  -16.1986    0.0000 C   0  0
   14.0967  -16.7268    0.0000 C   0  0
   13.4878  -15.6764    0.0000 C   0  0
   17.3361  -15.6469    0.0000 C   0  0  1  0  0  0
   17.7012  -15.1888    0.0000 C   0  0  1  0  0  0
   13.4878  -16.3755    0.0000 C   0  0
   18.2529  -15.5359    0.0000 C   0  0  1  0  0  0
   18.3375  -14.9069    0.0000 O   0  0
   18.9314  -15.6936    0.0000 C   0  0
   19.1387  -16.3583    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  6
 20 22  1  1
 22 23  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C11810

> <Synonyms>
Norajmaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norajmaline

> <Canonical_Smiles>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]46C[C@@H](C2[C@H]6O)N3[C@@H]1O

> <MMDid>
8708

> <Molecular_Formula>
C19H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.183778

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    8.0204   -8.3708    0.0000 O   0  0
    8.8417   -8.3667    0.0000 P   0  0
    8.8375   -9.1917    0.0000 O   0  0
    9.6667   -8.3667    0.0000 O   0  0
    8.8375   -7.5417    0.0000 O   0  0
    3.5125   -8.3708    0.0000 C   0  0
    4.2270   -7.9583    0.0000 C   0  0
    4.2270   -7.1333    0.0000 C   0  0
    4.9414   -8.3708    0.0000 C   0  0
    5.6559   -7.9583    0.0000 C   0  0
    6.3704   -8.3708    0.0000 O   0  0
    3.5125   -9.1958    0.0000 O   0  0
    7.1917   -8.3667    0.0000 P   0  0
    7.1875   -9.1917    0.0000 O   0  0
    7.1875   -7.5417    0.0000 O   0  0
  7  9  2  0
  2  5  2  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  1  2  1  0
  6 12  1  0
  6  7  1  0
 11 13  1  0
  2  4  1  0
 13 14  1  0
 13  1  1  0
  7  8  1  0
 13 15  2  0
M  END
> <Source_Id>
C11811

> <Synonyms>
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate
 (E)-4-Hydroxy-3-methylbut-2-en-1-yl diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate

> <Canonical_Smiles>
C\C(=C/COP(=O)(O)OP(=O)(O)O)\CO

> <MMDid>
8709

> <Molecular_Formula>
C5H12O8P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.000744

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
   16.3541  -14.1915    0.0000 C   0  0  2  0  0  0
   17.0584  -13.7845    0.0000 C   0  0  2  0  0  0
   16.3575  -15.0001    0.0000 C   0  0
   14.9603  -14.1915    0.0000 C   0  0
   15.8387  -13.5258    0.0000 C   0  0
   17.7664  -14.1880    0.0000 C   0  0  2  0  0  0
   17.0515  -12.9655    0.0000 N   0  0
   17.0653  -15.4086    0.0000 C   0  0
   15.6572  -15.4086    0.0000 N   0  0
   14.9603  -15.0001    0.0000 C   0  0
   14.2642  -13.7948    0.0000 C   0  0
   16.2499  -12.9166    0.0000 C   0  0
   17.7733  -15.0036    0.0000 C   0  0
   18.4736  -13.7776    0.0000 C   0  0
   18.4529  -14.5862    0.0000 C   0  0
   17.7629  -12.5501    0.0000 C   0  0
   14.2642  -15.4121    0.0000 C   0  0
   13.5743  -14.1915    0.0000 C   0  0
   18.4770  -12.9586    0.0000 C   0  0
   19.1387  -14.1846    0.0000 C   0  0
   13.5743  -15.0001    0.0000 C   0  0
   17.0625  -16.2291    0.0000 C   0  0
   17.7792  -16.6333    0.0000 O   0  0
   16.3459  -16.6333    0.0000 O   0  0
   17.7750  -17.4583    0.0000 C   0  0
   19.1917  -13.3709    0.0000 O   0  0
   12.8568  -15.4073    0.0000 O   0  0
   12.1454  -14.9895    0.0000 C   0  0
  2  6  1  0
  2  7  1  1
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
 10 17  1  0
 11 18  2  0
 14 19  1  0
 15 20  1  0
 17 21  2  0
  7 12  1  0
  8 13  1  0
  9 10  1  0
 16 19  1  0
 18 21  1  0
  8 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 23 25  1  0
 19 26  1  0
 14 26  1  0
 21 27  1  0
  1  5  1  1
 27 28  1  0
M  END
> <Source_Id>
C11812

> <Synonyms>
Lochnerinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lochnerinine

> <Canonical_Smiles>
CC[C@@]12CC(=C3Nc4cc(OC)ccc4[C@@]35CCN(CC6OC16)[C@@H]25)C(=O)OC

> <MMDid>
8710

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   15.6283  -12.6865    0.0000 C   0  0  2  0  0  0
   14.9076  -12.2762    0.0000 C   0  0
   16.3456  -12.2831    0.0000 N   0  0
   15.6180  -13.5141    0.0000 C   0  0
   14.9111  -11.4486    0.0000 C   0  0
   14.1973  -12.6900    0.0000 C   0  0
   17.0525  -12.7003    0.0000 C   0  0
   16.3490  -11.4555    0.0000 C   0  0
   16.3352  -13.9314    0.0000 C   0  0  2  0  0  0
   15.6318  -11.0348    0.0000 C   0  0
   14.1973  -11.0314    0.0000 C   0  0
   13.4766  -12.2762    0.0000 C   0  0
   17.0456  -13.5279    0.0000 C   0  0
   17.7663  -12.2796    0.0000 O   0  0
   16.3249  -14.7555    0.0000 C   0  0  2  0  0  0
   13.4766  -11.4486    0.0000 C   0  0
   12.7594  -12.6900    0.0000 O   0  0
   17.7559  -13.9451    0.0000 C   0  0
   17.0283  -15.1693    0.0000 C   0  0  1  0  0  0
   15.6008  -15.1589    0.0000 C   0  0
   12.7594  -11.0314    0.0000 O   0  0
   17.7456  -14.7693    0.0000 O   0  0
   17.0214  -15.9969    0.0000 O   0  0
   15.5973  -15.9900    0.0000 C   0  0
   17.7387  -16.4141    0.0000 C   0  0  2  0  0  0
   17.7387  -17.2417    0.0000 O   0  0
   18.4559  -16.0003    0.0000 C   0  0  1  0  0  0
   18.4559  -17.6555    0.0000 C   0  0  1  0  0  0
   19.1732  -16.4176    0.0000 C   0  0  2  0  0  0
   18.4525  -15.1693    0.0000 O   0  0
   19.1732  -17.2452    0.0000 C   0  0  2  0  0  0
   18.4456  -18.4796    0.0000 C   0  0
   19.8904  -15.9934    0.0000 O   0  0
   19.8835  -17.6555    0.0000 O   0  0
   19.1628  -18.8969    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 15 19  1  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 19 23  1  1
 20 24  2  0
 25 23  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 28 32  1  1
 29 33  1  1
 31 34  1  6
 32 35  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 19 22  1  0
 29 31  1  0
M  END
> <Source_Id>
C11813

> <Synonyms>
Demethylalangiside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethylalangiside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8711

> <Molecular_Formula>
C24H29NO10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.179149

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
   15.6283  -12.2698    0.0000 C   0  0  1  0  0  0
   14.9076  -11.8595    0.0000 C   0  0
   16.3456  -11.8664    0.0000 N   0  0
   15.6180  -13.0974    0.0000 C   0  0
   14.9111  -11.0319    0.0000 C   0  0
   14.1973  -12.2733    0.0000 C   0  0
   17.0525  -12.2836    0.0000 C   0  0
   16.3490  -11.0388    0.0000 C   0  0
   16.3352  -13.5147    0.0000 C   0  0  2  0  0  0
   15.6318  -10.6181    0.0000 C   0  0
   14.1973  -10.6147    0.0000 C   0  0
   13.4766  -11.8595    0.0000 C   0  0
   17.0456  -13.1112    0.0000 C   0  0
   17.7663  -11.8629    0.0000 O   0  0
   16.3249  -14.3388    0.0000 C   0  0  2  0  0  0
   13.4766  -11.0319    0.0000 C   0  0
   12.7594  -12.2733    0.0000 O   0  0
   17.7559  -13.5284    0.0000 C   0  0
   17.0283  -14.7526    0.0000 C   0  0  1  0  0  0
   15.6008  -14.7422    0.0000 C   0  0
   12.7594  -10.6147    0.0000 O   0  0
   17.7456  -14.3526    0.0000 O   0  0
   17.0214  -15.5802    0.0000 O   0  0
   15.5973  -15.5733    0.0000 C   0  0
   17.7387  -15.9974    0.0000 C   0  0  2  0  0  0
   17.7387  -16.8250    0.0000 O   0  0
   18.4559  -15.5836    0.0000 C   0  0  1  0  0  0
   18.4559  -17.2388    0.0000 C   0  0  1  0  0  0
   19.1732  -16.0009    0.0000 C   0  0  2  0  0  0
   18.4525  -14.7526    0.0000 O   0  0
   19.1732  -16.8285    0.0000 C   0  0  2  0  0  0
   18.4456  -18.0629    0.0000 C   0  0
   19.8904  -15.5767    0.0000 O   0  0
   19.8835  -17.2388    0.0000 O   0  0
   19.1628  -18.4802    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 15 19  1  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 19 23  1  1
 20 24  2  0
 25 23  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 28 32  1  1
 29 33  1  1
 31 34  1  6
 32 35  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 19 22  1  0
 29 31  1  0
M  END
> <Source_Id>
C11814

> <Synonyms>
Demethylisoalangiside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethylisoalangiside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8712

> <Molecular_Formula>
C24H29NO10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.179149

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   15.9741  -11.8531    0.0000 C   0  0  1  0  0  0
   15.2534  -11.4428    0.0000 C   0  0
   16.6914  -11.4497    0.0000 N   0  0
   15.9638  -12.6807    0.0000 C   0  0
   15.2569  -10.6152    0.0000 C   0  0
   14.5431  -11.8566    0.0000 C   0  0
   17.3983  -11.8669    0.0000 C   0  0
   16.6948  -10.6221    0.0000 C   0  0
   16.6810  -13.0980    0.0000 C   0  0  2  0  0  0
   15.9776  -10.2014    0.0000 C   0  0
   14.5431  -10.1980    0.0000 C   0  0
   13.8224  -11.4428    0.0000 C   0  0
   17.3914  -12.6945    0.0000 C   0  0
   18.1121  -11.4462    0.0000 O   0  0
   16.6707  -13.9221    0.0000 C   0  0  2  0  0  0
   13.8224  -10.6152    0.0000 C   0  0
   13.1052  -11.8566    0.0000 O   0  0
   18.1017  -13.1117    0.0000 C   0  0
   17.3741  -14.3359    0.0000 C   0  0  1  0  0  0
   15.9466  -14.3255    0.0000 C   0  0
   13.1052  -10.1980    0.0000 O   0  0
   18.0914  -13.9359    0.0000 O   0  0
   17.3672  -15.1635    0.0000 O   0  0
   15.9431  -15.1566    0.0000 C   0  0
   18.0845  -15.5807    0.0000 C   0  0  2  0  0  0
   18.0845  -16.4083    0.0000 O   0  0
   18.8017  -15.1669    0.0000 C   0  0  1  0  0  0
   18.8017  -16.8221    0.0000 C   0  0  1  0  0  0
   19.5190  -15.5842    0.0000 C   0  0  2  0  0  0
   18.7983  -14.3359    0.0000 O   0  0
   19.5190  -16.4118    0.0000 C   0  0  2  0  0  0
   18.7914  -17.6462    0.0000 C   0  0
   20.2362  -15.1600    0.0000 O   0  0
   20.2293  -16.8221    0.0000 O   0  0
   19.5086  -18.0635    0.0000 O   0  0
   12.3894  -10.6082    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 15 19  1  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 19 23  1  1
 20 24  2  0
 25 23  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 28 32  1  1
 29 33  1  1
 31 34  1  6
 32 35  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 19 22  1  0
 29 31  1  0
 21 36  1  0
M  END
> <Source_Id>
C11815

> <Synonyms>
Isoalangiside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoalangiside

> <Canonical_Smiles>
COc1cc2CCN3[C@@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O

> <MMDid>
8713

> <Molecular_Formula>
C25H31NO10

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.194799

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   16.6825  -13.3823    0.0000 C   0  0  1  0  0  0
   15.9618  -12.9720    0.0000 C   0  0
   17.3998  -12.9789    0.0000 N   0  0
   16.6722  -14.2099    0.0000 C   0  0
   15.9653  -12.1444    0.0000 C   0  0
   15.2515  -13.3858    0.0000 C   0  0
   18.1067  -13.3961    0.0000 C   0  0
   17.4032  -12.1513    0.0000 C   0  0
   17.3894  -14.6272    0.0000 C   0  0  1  0  0  0
   16.6860  -11.7306    0.0000 C   0  0
   15.2515  -11.7272    0.0000 C   0  0
   14.5308  -12.9720    0.0000 C   0  0
   18.0998  -14.2237    0.0000 C   0  0  1  0  0  0
   17.3791  -15.4513    0.0000 C   0  0
   14.5308  -12.1444    0.0000 C   0  0
   13.8136  -13.3858    0.0000 O   0  0
   18.8101  -14.6409    0.0000 C   0  0
   18.0825  -15.8651    0.0000 C   0  0
   13.8136  -11.7272    0.0000 O   0  0
   18.7998  -15.4651    0.0000 O   0  0
   13.0978  -12.1374    0.0000 C   0  0
   13.0992  -12.9731    0.0000 C   0  0
   19.5276  -14.2337    0.0000 C   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  1
 11 15  2  0
 12 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
  8 10  1  0
  9 13  1  0
 12 15  1  0
 18 20  2  0
 19 21  1  0
  1  2  1  0
 16 22  1  0
  1  3  1  0
  1  4  1  1
 17 23  1  0
M  END
> <Source_Id>
C11816

> <Synonyms>
Protoemetine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protoemetine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O

> <MMDid>
8714

> <Molecular_Formula>
C19H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.199094

$$$$

  SciTegic01210910582D

 34 39  0  0  1  0            999 V2000
   17.9406  -15.5297    0.0000 C   0  0
   17.9579  -16.3642    0.0000 C   0  0
   17.2130  -15.1366    0.0000 C   0  0  1  0  0  0
   18.7268  -15.2573    0.0000 N   0  0
   18.7544  -16.5987    0.0000 C   0  0
   17.2510  -16.7918    0.0000 C   0  0
   16.4958  -14.7194    0.0000 C   0  0
   16.5027  -15.5642    0.0000 N   0  0
   19.2337  -15.9228    0.0000 C   0  0
   19.1096  -17.3539    0.0000 C   0  0
   16.5234  -16.3918    0.0000 C   0  0
   16.4958  -13.8953    0.0000 C   0  0  1  0  0  0
   20.0648  -15.9953    0.0000 C   0  0
   19.9372  -17.4263    0.0000 C   0  0
   15.7855  -13.4780    0.0000 C   0  0
   17.2165  -13.4918    0.0000 C   0  0  2  0  0  0
   20.4130  -16.7470    0.0000 C   0  0
   15.7924  -12.6539    0.0000 C   0  0  1  0  0  0
   17.2234  -12.6677    0.0000 C   0  0
   17.9303  -13.9022    0.0000 C   0  0
   15.0786  -12.2401    0.0000 C   0  0
   16.5130  -12.2470    0.0000 N   0  0
   18.6441  -13.4849    0.0000 C   0  0
   15.0820  -11.4091    0.0000 C   0  0
   14.3648  -12.6573    0.0000 C   0  0
   16.5165  -11.4159    0.0000 C   0  0
   14.3648  -10.9987    0.0000 C   0  0
   15.8027  -11.0022    0.0000 C   0  0
   13.6441  -12.2401    0.0000 C   0  0
   13.6441  -11.4091    0.0000 C   0  0
   12.9303  -12.6573    0.0000 O   0  0
   12.9303  -10.9987    0.0000 O   0  0
   12.2166  -11.4125    0.0000 C   0  0
   12.2136  -12.2486    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12  7  1  1
  9 13  1  0
 10 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 18 15  1  1
 16 19  1  0
 16 20  1  6
 18 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
 22 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 27 30  2  0
 29 31  1  0
 30 32  1  0
  5  9  2  0
  8 11  1  0
 14 17  1  0
 19 22  1  0
 26 28  1  0
 29 30  1  0
 32 33  1  0
  1  2  2  0
 31 34  1  0
M  END
> <Source_Id>
C11817

> <Synonyms>
Deoxytubulosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxytubulosine

> <Canonical_Smiles>
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5c4[nH]c6ccccc56

> <MMDid>
8715

> <Molecular_Formula>
C29H37N3O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.288577

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    4.3406  -11.6803    0.0000 C   0  0  2  0  0  0
    3.6165  -11.2803    0.0000 C   0  0
    5.0544  -11.2630    0.0000 N   0  0
    4.3441  -12.5010    0.0000 C   0  0
    3.6096  -10.4492    0.0000 C   0  0
    2.9061  -11.7079    0.0000 C   0  0
    5.7717  -11.6665    0.0000 C   0  0
    5.0441  -10.4355    0.0000 C   0  0
    5.0682  -12.9113    0.0000 C   0  0
    2.8820  -10.0423    0.0000 C   0  0
    4.3234  -10.0251    0.0000 C   0  0
    2.1786  -11.3044    0.0000 C   0  0
    5.7786  -12.4906    0.0000 C   0  0
    5.0717  -13.7355    0.0000 C   0  0
    2.1648  -10.4734    0.0000 C   0  0
    1.3924  -11.5734    0.0000 O   0  0
    6.4958  -12.9010    0.0000 C   0  0
    5.7924  -14.1389    0.0000 C   0  0
    1.3717  -10.2251    0.0000 O   0  0
    0.8924  -10.9079    0.0000 C   0  0
    6.5027  -13.7251    0.0000 C   0  0
    7.2096  -12.4768    0.0000 O   0  0
    7.2199  -14.1355    0.0000 O   0  0
    7.9268  -12.8837    0.0000 C   0  0
    7.9406  -13.7182    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
 19 20  1  0
M  END
> <Source_Id>
C11818

> <Synonyms>
(R)-Canadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Canadine

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <MMDid>
8716

> <Molecular_Formula>
C20H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.147059

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   27.4679  -22.2479    0.0000 O   0  0
   28.6760  -21.5480    0.0000 C   0  0
   28.6760  -20.1482    0.0000 C   0  0
   27.4679  -19.4482    0.0000 C   0  0
   27.4696  -18.0484    0.0000 N   0  0
   28.6068  -17.2202    0.0000 C   0  0
   28.1760  -15.8882    0.0000 C   0  0
   26.7761  -15.8865    0.0000 C   0  0
   26.3418  -17.2173    0.0000 C   0  0
   29.9381  -17.6529    0.0000 O   0  0
   26.2527  -21.5480    0.0000 C   0  0
   26.2527  -20.1482    0.0000 C   0  0
   25.0403  -19.4482    0.0000 C   0  0
   23.8280  -20.1482    0.0000 C   0  0
   23.8280  -21.5480    0.0000 C   0  0
   25.0403  -22.2479    0.0000 C   0  0
   22.6158  -19.4482    0.0000 C   0  0
   21.4140  -18.7271    0.0000 N   0  0
   29.8887  -22.2471    0.0000 C   0  0
   29.8795  -20.8410    0.0000 C   0  0
   29.8887  -19.4491    0.0000 O   0  0
  4 12  1  0
  6 10  2  0
  4  5  1  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
 17 18  3  0
  7  8  1  0
  2 19  1  0
  8  9  1  0
  2 20  1  0
  9  5  1  0
  3 21  1  0
M  END
> <Source_Id>
C11819

> <Synonyms>
Cromakalim

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cromakalim

> <Canonical_Smiles>
CC1(C)Oc2ccc(cc2C(C1O)N3CCCC3=O)C#N

> <MMDid>
8717

> <Molecular_Formula>
C16H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.131743

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   17.3861  -14.1898    0.0000 C   0  0
   18.1005  -13.7794    0.0000 C   0  0
   16.6716  -13.7794    0.0000 C   0  0
   17.1199  -14.9716    0.0000 C   0  0
   17.7445  -14.9378    0.0000 N   0  0
   18.8151  -14.1898    0.0000 O   0  0
   18.1005  -12.9546    0.0000 O   0  0
   15.9578  -14.1898    0.0000 C   0  0
   15.9612  -15.0078    0.0000 C   0  0
   15.2467  -13.7760    0.0000 C   0  0
   15.2467  -15.4258    0.0000 C   0  0
   14.5322  -14.1829    0.0000 C   0  0
   14.5322  -15.0078    0.0000 C   0  0
   13.8142  -13.7692    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C11820

> <Synonyms>
alpha-Methyl-m-tyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Methyl-m-tyrosine

> <Canonical_Smiles>
CC(N)(Cc1cccc(O)c1)C(=O)O

> <MMDid>
8718

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    2.6667   -3.5042    0.0000 N   0  0
    2.6667   -4.3292    0.0000 C   0  0
    3.3829   -4.7417    0.0000 N   0  0
    3.3829   -3.0917    0.0000 C   0  0
    4.0949   -3.5042    0.0000 C   0  0
    4.0914   -4.3312    0.0000 C   0  0
    4.8769   -4.5901    0.0000 N   0  0
    5.3657   -3.9230    0.0000 C   0  0
    4.8824   -3.2519    0.0000 N   0  0
    3.3839   -2.2667    0.0000 O   0  0
    1.9524   -4.7420    0.0000 O   0  0
    6.1907   -3.9264    0.0000 O   0  0
    4.0875   -2.6792    0.0000 O   0  0
  3  6  2  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  4 10  2  0
  2 11  2  0
  1  2  1  0
  8 12  1  0
  2  3  1  0
  5 13  1  0
M  END
> <Source_Id>
C11821

> <Synonyms>
5-Hydroxyisourate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyisourate

> <Canonical_Smiles>
OC1=NC2=NC(=O)NC(=O)C2(O)N1

> <MMDid>
8719

> <Molecular_Formula>
C5H4N4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.023256

$$$$

  SciTegic01210910582D

  7  6  0  0  1  0            999 V2000
    0.2583   -1.6708    0.0000 C   0  0  1  0  0  0
    0.9728   -1.2583    0.0000 C   0  0
   -0.4561   -1.2583    0.0000 C   0  0
    0.2583   -2.4958    0.0000 N   0  0
    1.6873   -1.6708    0.0000 O   0  0
   -1.1706   -1.6708    0.0000 O   0  0
   -0.4561   -0.4333    0.0000 O   0  0
  1  4  1  6
  2  5  2  0
  1  3  1  0
  3  6  1  0
  1  2  1  0
  3  7  2  0
M  END
> <Source_Id>
C11822

> <Synonyms>
2-Aminomalonate semialdehyde
 2-Ammoniomalonate semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminomalonate semialdehyde

> <Canonical_Smiles>
N[C@@H](C=O)C(=O)O

> <MMDid>
8720

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    4.3852  -12.2960    0.0000 C   0  0  1  0  0  0
    5.0783  -12.6995    0.0000 C   0  0  2  0  0  0
    3.6887  -12.7029    0.0000 C   0  0  2  0  0  0
    4.3783  -11.4891    0.0000 C   0  0
    5.7818  -12.2891    0.0000 C   0  0  1  0  0  0
    5.0680  -13.5270    0.0000 C   0  0
    3.6887  -13.5029    0.0000 C   0  0  2  0  0  0
    2.9990  -12.3064    0.0000 C   0  0
    3.6818  -11.8719    0.0000 C   0  0
    5.0749  -11.0788    0.0000 C   0  0
    5.7852  -11.4788    0.0000 C   0  0  2  0  0  0
    7.1783  -12.2960    0.0000 C   0  0
    4.3887  -13.8995    0.0000 C   0  0
    2.9990  -13.9029    0.0000 C   0  0
    2.3094  -12.7029    0.0000 C   0  0
    6.4887  -11.0753    0.0000 C   0  0  2  0  0  0
    5.7783  -10.6512    0.0000 C   0  0
    7.1818  -11.4857    0.0000 C   0  0
    2.3094  -13.5029    0.0000 C   0  0  2  0  0  0
    6.4921  -10.2891    0.0000 C   0  0
    1.6301  -13.8926    0.0000 O   0  0
    5.7749   -9.8684    0.0000 C   0  0
    7.2059   -9.8719    0.0000 O   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  6
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  1  1
 20 22  1  0
 20 23  2  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
  1  2  1  0
M  END
> <Source_Id>
C11825
HMDB01471

> <Synonyms>
3beta-Hydroxy-5beta-pregnane-20-one
Epipregnanolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxy-5beta-pregnane-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
8721

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 45 50  0  0  0  0            999 V2000
   16.8945  -15.9275    0.0000 C   0  0
   16.1629  -16.2443    0.0000 C   0  0
   16.9546  -15.1254    0.0000 N   0  0
   17.6787  -16.2267    0.0000 C   0  0
   15.4099  -15.9420    0.0000 C   0  0
   17.7276  -14.9390    0.0000 C   0  0
   18.1534  -15.6141    0.0000 C   0  0
   14.6998  -16.2962    0.0000 C   0  0
   15.2829  -15.1469    0.0000 N   0  0
   18.0161  -14.2212    0.0000 C   0  0
   15.2270  -13.4227    0.0000 N   0  0
   14.1296  -15.7648    0.0000 C   0  0
   14.5030  -15.0164    0.0000 C   0  0
   17.7207  -13.5042    0.0000 C   0  0
   15.3292  -12.6318    0.0000 C   0  0
   14.4319  -13.5636    0.0000 C   0  0
   14.1787  -14.3097    0.0000 C   0  0
   18.0831  -12.7794    0.0000 C   0  0
   16.9290  -13.3806    0.0000 N   0  0
   14.6086  -12.2908    0.0000 C   0  0
   16.0539  -12.2418    0.0000 C   0  0
   14.0523  -12.8636    0.0000 C   0  0
   17.5136  -12.2274    0.0000 C   0  0
   16.7992  -12.5966    0.0000 C   0  0
   14.5976  -11.4778    0.0000 C   0  0
   13.2511  -12.8636    0.0000 C   0  0
   17.5067  -11.4184    0.0000 C   0  0
   15.2986  -11.0674    0.0000 C   0  0
   18.8816  -12.6460    0.0000 C   0  0
   19.4229  -13.2993    0.0000 C   0  0
   17.6609  -17.0772    0.0000 C   0  0
   18.3874  -17.5172    0.0000 O   0  0
   14.6673  -17.0920    0.0000 C   0  0
   13.9627  -17.4617    0.0000 C   0  0
   13.9301  -18.2533    0.0000 C   0  0
   13.2214  -18.6230    0.0000 O   0  0
   14.5980  -18.6835    0.0000 O   0  0
   13.2804  -15.8081    0.0000 C   0  0
   18.9279  -15.6556    0.0000 C   0  0
   16.0642  -14.2788    0.0000 Mg  0  2
   16.9128  -17.4868    0.0000 C   0  0
   16.8952  -18.3367    0.0000 C   0  0
   16.1513  -18.7463    0.0000 O   0  0
   17.6216  -18.7768    0.0000 O   0  0
   18.3697  -18.3671    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
  8 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 35 36  1  0
  5  8  1  0
 35 37  2  0
  5  9  2  0
 12 38  1  0
  6 10  2  0
  7 39  1  0
  8 12  2  0
 11 40  1  0
  3 40  1  0
  9 13  1  0
 31 41  1  0
 10 14  1  0
 41 42  1  0
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  CHG  1  40   2
M  END
> <Source_Id>
C11829

> <Synonyms>
13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester
 13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester

> <Canonical_Smiles>
COC(=O)CC(O)C1=C(C)\C\2=C\C3=N\C(=C/c4c(C=C)c(C)c5\C=C\6/N=C(\C=C\1/N2[Mg+2]n45)C(=C6C)CCC(=O)O)\C(=C3C=C)C

> <MMDid>
8722

> <Molecular_Formula>
C35H34MgN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
717.158487

$$$$

  SciTegic01210910582D

 45 50  0  0  0  0            999 V2000
   16.8945  -15.5108    0.0000 C   0  0
   16.1629  -15.8276    0.0000 C   0  0
   16.9546  -14.7087    0.0000 N   0  0
   17.6787  -15.8100    0.0000 C   0  0
   15.4099  -15.5253    0.0000 C   0  0
   17.7276  -14.5224    0.0000 C   0  0
   18.1534  -15.1974    0.0000 C   0  0
   14.6998  -15.8796    0.0000 C   0  0
   15.2829  -14.7302    0.0000 N   0  0
   18.0161  -13.8045    0.0000 C   0  0
   15.2270  -13.0060    0.0000 N   0  0
   14.1296  -15.3481    0.0000 C   0  0
   14.5030  -14.5997    0.0000 C   0  0
   17.7207  -13.0875    0.0000 C   0  0
   15.3292  -12.2151    0.0000 C   0  0
   14.4319  -13.1469    0.0000 C   0  0
   14.1787  -13.8930    0.0000 C   0  0
   18.0831  -12.3628    0.0000 C   0  0
   16.9290  -12.9639    0.0000 N   0  0
   14.6086  -11.8741    0.0000 C   0  0
   16.0539  -11.8251    0.0000 C   0  0
   14.0523  -12.4470    0.0000 C   0  0
   17.5136  -11.8107    0.0000 C   0  0
   16.7992  -12.1799    0.0000 C   0  0
   14.5976  -11.0611    0.0000 C   0  0
   13.2511  -12.4470    0.0000 C   0  0
   17.5067  -11.0017    0.0000 C   0  0
   15.2986  -10.6507    0.0000 C   0  0
   18.8816  -12.2293    0.0000 C   0  0
   19.4229  -12.8826    0.0000 C   0  0
   17.6609  -16.6605    0.0000 C   0  0
   18.3874  -17.1005    0.0000 O   0  0
   14.6673  -16.6753    0.0000 C   0  0
   13.9627  -17.0450    0.0000 C   0  0
   13.9301  -17.8366    0.0000 C   0  0
   13.2214  -18.2063    0.0000 O   0  0
   14.5980  -18.2668    0.0000 O   0  0
   13.2804  -15.3914    0.0000 C   0  0
   18.9279  -15.2390    0.0000 C   0  0
   16.0642  -13.8622    0.0000 Mg  0  2
   16.9128  -17.0702    0.0000 C   0  0
   16.8952  -17.9200    0.0000 C   0  0
   16.1513  -18.3297    0.0000 O   0  0
   17.6216  -18.3601    0.0000 O   0  0
   18.3697  -17.9505    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  2  0
  1  4  1  0
  8 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 35 36  1  0
  5  8  1  0
 35 37  2  0
  5  9  2  0
 12 38  1  0
  6 10  2  0
  7 39  1  0
  8 12  2  0
 11 40  1  0
  3 40  1  0
  9 13  1  0
 31 41  1  0
 10 14  1  0
 41 42  1  0
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  CHG  1  40   2
M  END
> <Source_Id>
C11830

> <Synonyms>
13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester
 13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester

> <Canonical_Smiles>
COC(=O)CC(=O)C1=C(C)\C\2=C\C3=N\C(=C/c4c(C=C)c(C)c5\C=C\6/N=C(\C=C\1/N2[Mg+2]n45)C(=C6C)CCC(=O)O)\C(=C3C=C)C

> <MMDid>
8723

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
715.142837

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   16.8945  -16.1108    0.0000 C   0  0
   16.1629  -16.4276    0.0000 C   0  0
   16.9546  -15.3087    0.0000 N   0  0
   17.6787  -16.4100    0.0000 C   0  0
   15.4099  -16.1253    0.0000 C   0  0
   17.7276  -15.1265    0.0000 C   0  0
   18.1534  -15.8015    0.0000 C   0  0
   14.6998  -16.4795    0.0000 C   0  0
   15.2829  -15.3302    0.0000 N   0  0
   18.0161  -14.4045    0.0000 C   0  0
   15.2270  -13.6102    0.0000 N   0  0
   14.1296  -15.9523    0.0000 C   0  0
   14.5030  -15.1997    0.0000 C   0  0
   17.7207  -13.6875    0.0000 C   0  0
   15.3292  -12.8151    0.0000 C   0  0
   14.4319  -13.7510    0.0000 C   0  0
   14.1787  -14.4930    0.0000 C   0  0
   18.0831  -12.9627    0.0000 C   0  0
   16.9290  -13.5639    0.0000 N   0  0
   14.6086  -12.4741    0.0000 C   0  0
   16.0539  -12.4251    0.0000 C   0  0
   14.0523  -13.0469    0.0000 C   0  0
   17.5136  -12.4107    0.0000 C   0  0
   16.7992  -12.7841    0.0000 C   0  0
   14.5976  -11.6611    0.0000 C   0  0
   13.2511  -13.0469    0.0000 C   0  0
   17.5067  -11.6017    0.0000 C   0  0
   15.2986  -11.2507    0.0000 C   0  0
   18.8816  -12.8293    0.0000 C   0  0
   19.4229  -13.4868    0.0000 C   0  0
   17.4026  -17.2188    0.0000 C   0  0
   14.6673  -17.2753    0.0000 C   0  0
   13.9627  -17.6450    0.0000 C   0  0
   13.9301  -18.4408    0.0000 C   0  0
   13.2214  -18.8063    0.0000 O   0  0
   14.5980  -18.8668    0.0000 O   0  0
   13.2804  -15.9914    0.0000 C   0  0
   18.9279  -15.8389    0.0000 C   0  0
   16.0642  -14.4621    0.0000 Mg  0  2
   16.5125  -17.2041    0.0000 C   0  0  2  0  0  0
   17.8892  -17.9148    0.0000 O   0  0
   16.0473  -17.9147    0.0000 C   0  0
   15.1987  -17.8675    0.0000 O   0  0
   16.4308  -18.6724    0.0000 O   0  0
   15.9615  -19.3871    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  0
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  2  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  CHG  1  39   2
M  END
> <Source_Id>
C11831

> <Synonyms>
Divinylprotochlorophyllide
 2,4-Divinylprotochlorophyllide
 Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Divinylprotochlorophyllide

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C=C)c(C)c6\C=C\7/N=C(C(=C7C)CCC(=O)O)C1=C2N3[Mg+2]n56)\C(=C4C=C)C

> <MMDid>
8724

> <Molecular_Formula>
C35H30MgN4O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
713.127187

$$$$

  SciTegic01210910582D

 45 51  0  0  1  0            999 V2000
   16.8945  -15.7983    0.0000 C   0  0
   16.1629  -16.1151    0.0000 C   0  0
   16.9504  -14.9962    0.0000 N   0  0
   17.6787  -16.0975    0.0000 C   0  0
   15.4099  -15.8128    0.0000 C   0  0
   17.7276  -14.8140    0.0000 C   0  0
   18.1534  -15.4891    0.0000 C   0  0
   14.6998  -16.1712    0.0000 C   0  0  2  0  0  0
   15.2829  -15.0177    0.0000 N   0  0
   18.0161  -14.0962    0.0000 C   0  0
   15.2270  -13.2977    0.0000 N   0  0
   14.1296  -15.6398    0.0000 C   0  0  1  0  0  0
   14.5030  -14.8872    0.0000 C   0  0
   17.7207  -13.3750    0.0000 C   0  0
   15.3292  -12.5026    0.0000 C   0  0
   14.4319  -13.4386    0.0000 C   0  0
   14.1787  -14.1805    0.0000 C   0  0
   18.0831  -12.6503    0.0000 C   0  0
   16.9290  -13.2556    0.0000 N   0  0
   14.6045  -12.1658    0.0000 C   0  0
   16.0539  -12.1126    0.0000 C   0  0
   14.0523  -12.7386    0.0000 C   0  0
   17.5136  -12.0982    0.0000 C   0  0
   16.7992  -12.4716    0.0000 C   0  0
   14.5976  -11.3528    0.0000 C   0  0
   13.2469  -12.7386    0.0000 C   0  0
   17.5026  -11.2892    0.0000 C   0  0
   15.2944  -10.9424    0.0000 C   0  0
   18.8774  -12.5168    0.0000 C   0  0
   19.4188  -13.1743    0.0000 C   0  0
   17.4026  -16.9064    0.0000 C   0  0
   14.6673  -16.9670    0.0000 C   0  0
   13.9627  -17.3325    0.0000 C   0  0
   13.9260  -18.1283    0.0000 C   0  0
   13.2214  -18.4980    0.0000 O   0  0
   14.5980  -18.5543    0.0000 O   0  0
   13.2804  -15.6789    0.0000 C   0  0
   18.9279  -15.5265    0.0000 C   0  0
   16.0642  -14.1497    0.0000 Mg  0  2
   16.5125  -16.8917    0.0000 C   0  0  2  0  0  0
   17.8892  -17.6023    0.0000 O   0  0
   16.0473  -17.6022    0.0000 C   0  0
   15.1987  -17.5551    0.0000 O   0  0
   16.4308  -18.3641    0.0000 O   0  0
   15.9615  -19.0747    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  1
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  6
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  1  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  CHG  1  39   2
M  END
> <Source_Id>
C11832

> <Synonyms>
Divinyl chlorophyllide a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Divinyl chlorophyllide a

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C=C)c(C)c6\C=C\7/N=C([C@@H](CCC(=O)O)[C@@H]7C)C1=C2N3[Mg+2]n56)\C(=C4C=C)C

> <MMDid>
8725

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
715.142837

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   21.9830  -17.4916    0.0000 C   0  0
   21.9830  -18.8914    0.0000 C   0  0
   23.3828  -18.8914    0.0000 N   0  0
   23.3828  -17.4916    0.0000 C   0  0  2  0  0  0
   24.7125  -19.3113    0.0000 C   0  0  2  0  0  0
   25.5523  -18.1914    0.0000 C   0  0
   24.7125  -17.0716    0.0000 O   0  0
   25.2024  -20.6410    0.0000 C   0  0
   26.6021  -20.6410    0.0000 O   0  0
   24.3625  -21.7607    0.0000 O   0  0
   20.7932  -19.5912    0.0000 O   0  0
   26.9477  -18.1914    0.0000 C   0  0
   27.6521  -19.4112    0.0000 C   0  0
   29.0498  -19.4111    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  0
  5  8  1  6
  8  9  1  0
  8 10  2  0
  2 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C11833

> <Synonyms>
Isoclavulanic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoclavulanic acid

> <Canonical_Smiles>
OC\C=C/1\O[C@@H]2CC(=O)N2[C@H]1C(=O)O

> <MMDid>
8726

> <Molecular_Formula>
C8H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.048074

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   13.0708  -13.9583    0.0000 C   0  0
   13.0708  -14.7875    0.0000 C   0  0
   13.7912  -15.2042    0.0000 C   0  0
   14.5074  -14.7875    0.0000 C   0  0
   14.5074  -13.9583    0.0000 C   0  0
   13.7912  -13.5458    0.0000 C   0  0
   15.2263  -13.5464    0.0000 C   0  0
   15.9446  -13.9594    0.0000 O   0  0
   16.6594  -13.5474    0.0000 C   0  0
   17.3756  -13.9606    0.0000 C   0  0
   18.0946  -13.5487    0.0000 C   0  0
   18.0952  -12.7195    0.0000 C   0  0
   17.3769  -12.3023    0.0000 C   0  0
   16.6579  -12.7184    0.0000 C   0  0
   18.8141  -12.3034    0.0000 C   0  0
   19.5325  -12.7206    0.0000 O   0  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
 12 15  1  0
  1  2  2  0
 15 16  1  0
M  END
> <Source_Id>
C11834

> <Synonyms>
4-Benzyloxybenzyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Benzyloxybenzyl alcohol

> <Canonical_Smiles>
OCc1ccc(OCc2ccccc2)cc1

> <MMDid>
8727

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    6.4822  -11.9839    0.0000 C   0  0
    7.1434  -12.4873    0.0000 C   0  0
    7.8242  -12.0110    0.0000 O   0  0
    7.5828  -11.2227    0.0000 C   0  0
    6.7553  -11.2018    0.0000 C   0  0
    2.8334  -12.3250    0.0000 C   0  0
    3.5500  -11.9042    0.0000 C   0  0
    4.2751  -12.3168    0.0000 C   0  0
    4.9956  -11.8962    0.0000 C   0  0
    5.7206  -12.3089    0.0000 N   0  0
    4.9875  -11.0625    0.0000 O   0  0
    7.1454  -13.2779    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 10  1  1  0
  5  1  1  0
  9 11  2  0
  2 12  2  0
M  END
> <Source_Id>
C11837
LMFA08030002

> <Synonyms>
N-Butyryl-L-homoserine lactone
LMFA08030002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Butyryl-L-homoserine lactone

> <Canonical_Smiles>
CCCC(=O)NC1CCOC1=O

> <MMDid>
8728

> <Molecular_Formula>
C8H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.089544

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   21.1931  -20.2991    0.0000 C   0  0
   22.4055  -19.5991    0.0000 C   0  0
   23.6178  -20.2991    0.0000 C   0  0
   24.8303  -19.5991    0.0000 C   0  0  2  0  0  0
   26.0427  -20.2991    0.0000 C   0  0
   26.0293  -21.6921    0.0000 O   0  0
   24.8203  -18.1922    0.0000 O   0  0
   22.3950  -18.1922    0.0000 O   0  0
   23.6041  -21.6921    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  4  7  1  1
  3  4  1  0
  2  8  2  0
  3  9  2  0
M  END
> <Source_Id>
C11838

> <Synonyms>
(S)-4,5-dihydroxypentan-2,3-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-4,5-dihydroxypentan-2,3-dione

> <Canonical_Smiles>
CC(=O)C(=O)[C@@H](O)CO

> <MMDid>
8729

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    7.1587  -12.0101    0.0000 C   0  0
    7.3706  -11.2182    0.0000 C   0  0
    8.1892  -11.1751    0.0000 C   0  0
    8.4830  -11.9403    0.0000 O   0  0
    7.8462  -12.4563    0.0000 C   0  0
    2.1625  -12.4000    0.0000 C   0  0
    2.8750  -11.9875    0.0000 C   0  0
    3.5875  -12.4042    0.0000 C   0  0
    4.3042  -11.9956    0.0000 C   0  0
    5.0164  -12.4121    0.0000 C   0  0
    5.7331  -12.0036    0.0000 C   0  0
    6.4453  -12.4201    0.0000 N   0  0
    7.8416  -13.2833    0.0000 O   0  0
    5.7250  -11.1792    0.0000 O   0  0
    4.3000  -11.1708    0.0000 O   0  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
  1  2  1  0
  5 13  2  0
  6  7  1  0
 11 14  2  0
  2  3  1  0
  9 15  2  0
M  END
> <Source_Id>
C11839
LMFA08030003

> <Synonyms>
N-(3-Oxohexanoyl)homoserine lactone
LMFA08030003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-(3-Oxohexanoyl)homoserine lactone

> <Canonical_Smiles>
CCCC(=O)CC(=O)NC1CCOC1=O

> <MMDid>
8730

> <Molecular_Formula>
C10H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.100109

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    9.3004  -12.0101    0.0000 C   0  0
    9.5123  -11.2140    0.0000 C   0  0
   10.3350  -11.1709    0.0000 C   0  0
   10.6331  -11.9403    0.0000 O   0  0
    9.9921  -12.4563    0.0000 C   0  0
    4.2792  -12.4000    0.0000 C   0  0
    4.9958  -11.9875    0.0000 C   0  0
    5.7125  -12.4042    0.0000 C   0  0
    6.4335  -11.9956    0.0000 C   0  0
    7.1497  -12.4121    0.0000 C   0  0
    7.8665  -12.0036    0.0000 C   0  0
    8.5828  -12.4201    0.0000 N   0  0
    9.9875  -13.2875    0.0000 O   0  0
    7.8583  -11.1750    0.0000 O   0  0
    6.4292  -11.1666    0.0000 O   0  0
    3.5600  -11.9884    0.0000 C   0  0
    2.8419  -12.4017    0.0000 C   0  0
    2.1228  -11.9901    0.0000 C   0  0
    1.4088  -12.4034    0.0000 C   0  0
    0.6897  -11.9918    0.0000 C   0  0
   -0.0285  -12.4051    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
  1  2  1  0
  5 13  2  0
  6  7  1  0
 11 14  2  0
  2  3  1  0
  9 15  2  0
  7  8  1  0
  6 16  1  0
  3  4  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 20 21  1  0
M  END
> <Source_Id>
C11840

> <Synonyms>
N-(3-Oxododecanoyl)homoserine lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(3-Oxododecanoyl)homoserine lactone

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O

> <MMDid>
8731

> <Molecular_Formula>
C16H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.194009

$$$$

  SciTegic01210910582D

 17 17  0  0  1  0            999 V2000
   15.5422   -8.6847    0.0000 C   0  0
   15.2947   -9.4728    0.0000 C   0  0  1  0  0  0
   15.9693   -9.9464    0.0000 C   0  0
   16.6309   -9.4551    0.0000 O   0  0
   16.3670   -8.6737    0.0000 C   0  0
    8.8459   -9.8834    0.0000 C   0  0
    9.5625   -9.4709    0.0000 C   0  0
   10.2792   -9.8834    0.0000 C   0  0
   10.9959   -9.4709    0.0000 C   0  0
   11.7125   -9.8834    0.0000 C   0  0
   12.4292   -9.4709    0.0000 C   0  0
   13.1459   -9.8834    0.0000 C   0  0
   13.8625   -9.4709    0.0000 C   0  0
   14.5750   -9.8834    0.0000 N   0  0
   13.8625   -8.6417    0.0000 O   0  0
   12.4292   -8.6417    0.0000 O   0  0
   15.9803  -10.7754    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  2 14  1  1
  2  3  1  0
 13 15  2  0
  7  8  1  0
 11 16  2  0
  3  4  1  0
  3 17  2  0
M  END
> <Source_Id>
C11841
LMFA08030004

> <Synonyms>
N-(3-Oxooctanoyl)homoserine lactone
 N-(3-Oxooctanoyl)-L-homoserine lactone
 OOHL
LMFA08030004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-(3-Oxooctanoyl)homoserine lactone

> <Canonical_Smiles>
CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

> <MMDid>
8732

> <Molecular_Formula>
C12H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.131409

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
    6.4504  -12.0059    0.0000 C   0  0
    6.6664  -11.2098    0.0000 C   0  0
    7.4892  -11.1667    0.0000 C   0  0
    7.7831  -11.9361    0.0000 O   0  0
    7.1421  -12.4521    0.0000 C   0  0
    4.2997  -12.4079    0.0000 C   0  0
    5.0207  -11.9994    0.0000 C   0  0
    5.7370  -12.4159    0.0000 N   0  0
    7.1375  -13.2833    0.0000 O   0  0
    5.0125  -11.1708    0.0000 O   0  0
    3.5886  -11.9896    0.0000 C   0  0  2  0  0  0
    2.8708  -12.3963    0.0000 C   0  0
    4.1708  -11.4083    0.0000 O   0  0
  1  2  1  0
  5  9  2  0
  7 10  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6 11  1  0
  6  7  1  0
 11 12  1  0
  7  8  1  0
  8  1  1  0
 11 13  1  6
M  END
> <Source_Id>
C11842
LMFA08030005

> <Synonyms>
N-(3-(S)-Hydroxybutyryl)homoserine lactone
LMFA08030005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-(3-(S)-Hydroxybutyryl)homoserine lactone

> <Canonical_Smiles>
C[C@H](O)CC(=O)NC1CCOC1=O

> <MMDid>
8733

> <Molecular_Formula>
C8H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.084459

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -1.5000   -4.4208    0.0000 C   0  0
   -0.7855   -4.0083    0.0000 C   0  0
   -0.0711   -4.4208    0.0000 C   0  0
    0.6434   -4.0083    0.0000 C   0  0
    1.3579   -4.4208    0.0000 N   0  0
    2.0724   -4.0083    0.0000 C   0  0
    2.7868   -4.4208    0.0000 C   0  0
    2.0724   -3.1833    0.0000 C   0  0
    2.7833   -2.7625    0.0000 C   0  0
    3.4958   -3.1750    0.0000 O   0  0
    0.6375   -3.1792    0.0000 O   0  0
    2.7792   -5.2417    0.0000 O   0  0
    3.5032   -4.0117    0.0000 O   0  0
  6  7  1  0
  3  4  1  0
  6  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  4 11  2  0
  5  6  1  0
  7 12  2  0
  1  2  1  0
  7 13  1  0
M  END
> <Source_Id>
C11843

> <Synonyms>
2 -(Butylamido)-4-hydroxybutanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2 -(Butylamido)-4-hydroxybutanoic acid

> <Canonical_Smiles>
CCCC(=O)NC(CCO)C(=O)O

> <MMDid>
8734

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   17.9025  -14.3733    0.0000 C   0  0  2  0  0  0
   18.5760  -14.8518    0.0000 C   0  0
   19.2406  -14.3668    0.0000 O   0  0
   18.9794  -13.5806    0.0000 C   0  0
   18.1519  -13.5845    0.0000 C   0  0
   14.9792  -14.2959    0.0000 C   0  0
   15.7000  -14.7084    0.0000 C   0  0
   16.4233  -14.2968    0.0000 C   0  0
   17.1456  -14.7101    0.0000 N   0  0
   14.2600  -14.7075    0.0000 C   0  0
   16.4243  -13.4634    0.0000 O   0  0
   18.5904  -15.6324    0.0000 O   0  0
   13.5377  -14.2942    0.0000 C   0  0
   12.8186  -14.7058    0.0000 C   0  0
   12.0963  -14.2925    0.0000 C   0  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  1  9  1  1
  4  5  1  0
  6 10  1  0
  5  1  1  0
  8 11  2  0
  2 12  2  0
  1  2  1  0
 10 13  1  0
  6  7  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
M  END
> <Source_Id>
C11844
LMFA08030006

> <Synonyms>
N-Heptanoylhomoserine lactone
LMFA08030006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Heptanoylhomoserine lactone

> <Canonical_Smiles>
CCCCCCC(=O)N[C@H]1CCOC1=O

> <MMDid>
8735

> <Molecular_Formula>
C11H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.136494

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   20.4615  -13.9256    0.0000 C   0  0  2  0  0  0
   21.1322  -14.4082    0.0000 C   0  0
   21.8001  -13.9231    0.0000 O   0  0
   21.5434  -13.1396    0.0000 C   0  0
   20.7158  -13.1383    0.0000 C   0  0
    9.5416  -13.9750    0.0000 C   0  0
   10.2583  -14.3875    0.0000 C   0  0
   10.9791  -13.9709    0.0000 C   0  0
   11.7001  -14.3794    0.0000 C   0  0
   12.4205  -13.9629    0.0000 C   0  0
   13.1457  -14.3714    0.0000 C   0  0
   13.8661  -13.9550    0.0000 C   0  0
   14.6958  -13.9542    0.0000 C   0  0
   15.4167  -14.3667    0.0000 C   0  0
   16.1375  -13.9500    0.0000 C   0  0
   16.8584  -14.3586    0.0000 C   0  0
   17.5791  -13.9417    0.0000 C   0  0
   18.3002  -14.3500    0.0000 C   0  0
   19.0206  -13.9334    0.0000 C   0  0
   19.7457  -14.3417    0.0000 N   0  0
   21.1372  -15.1591    0.0000 O   0  0
   17.5743  -13.1084    0.0000 O   0  0
   19.0158  -13.1001    0.0000 O   0  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  6  7  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  3  4  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1 20  1  1
  5  1  1  0
  2 21  2  0
 10 11  1  0
 17 22  1  0
 19 23  2  0
M  END
> <Source_Id>
C11845
LMFA08030007

> <Synonyms>
N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone
LMFA08030007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone

> <Canonical_Smiles>
CCCCCC\C=C/CCCC(O)CC(=O)N[C@H]1CCOC1=O

> <MMDid>
8736

> <Molecular_Formula>
C18H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.225309

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   16.7373  -13.2952    0.0000 N   0  0
   16.0176  -12.8844    0.0000 C   0  0
   15.3000  -13.2988    0.0000 C   0  0  1  0  0  0
   15.3021  -14.1279    0.0000 N   0  0
   16.0218  -14.5428    0.0000 C   0  0
   16.7394  -14.1243    0.0000 C   0  0
   17.4642  -14.5302    0.0000 C   0  0
   16.0372  -15.3704    0.0000 O   0  0
   16.0162  -12.0554    0.0000 O   0  0
   14.5855  -12.8863    0.0000 C   0  0
   14.5840  -12.0573    0.0000 C   0  0
   13.8709  -13.3025    0.0000 C   0  0
  6  7  2  0
  1  2  1  0
  5  8  2  0
  2  3  1  0
  2  9  2  0
  3  4  1  0
  3 10  1  1
  4  5  1  0
 10 11  1  0
  5  6  1  0
 10 12  1  0
  6  1  1  0
M  END
> <Source_Id>
C11846

> <Synonyms>
Cyclo(deltaAla-L-Val)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclo(deltaAla-L-Val)

> <Canonical_Smiles>
CC(C)[C@@H]1NC(=O)C(=C)NC1=O

> <MMDid>
8737

> <Molecular_Formula>
C8H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.089878

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   14.3125  -14.7958    0.0000 C   0  0
   13.5959  -14.3833    0.0000 C   0  0
   12.8803  -14.7977    0.0000 C   0  0
   12.8814  -15.6246    0.0000 C   0  0
   13.5981  -16.0371    0.0000 C   0  0
   14.3136  -15.6227    0.0000 C   0  0
   17.9688  -14.5770    0.0000 C   0  0
   17.9612  -15.9223    0.0000 C   0  0
   18.4553  -15.2488    0.0000 C   0  0
   17.1767  -15.6528    0.0000 C   0  0  2  0  0  0
   17.1866  -14.8271    0.0000 N   0  0
   16.4735  -14.4018    0.0000 C   0  0
   15.7527  -14.8060    0.0000 C   0  0  1  0  0  0
   15.7373  -15.6336    0.0000 N   0  0
   16.4504  -16.0630    0.0000 C   0  0
   16.4404  -16.8937    0.0000 O   0  0
   16.4834  -13.5710    0.0000 O   0  0
   15.0292  -14.3875    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  7 11  1  0
 10  8  1  1
 15 16  2  0
  8  9  1  0
 12 17  2  0
  9  7  1  0
  6  1  1  0
 13 18  1  1
 18  1  1  0
M  END
> <Source_Id>
C11847

> <Synonyms>
Cyclo(L-Phe-L-Pro)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclo(L-Phe-L-Pro)

> <Canonical_Smiles>
O=C1N[C@@H](Cc2ccccc2)C(=O)N3CCC[C@@H]13

> <MMDid>
8738

> <Molecular_Formula>
C14H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.121178

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   13.8083  -15.0666    0.0000 C   0  0
   13.8041  -14.2375    0.0000 C   0  0
   14.5207  -13.8172    0.0000 N   0  0
   15.2415  -14.2303    0.0000 C   0  0
   15.2456  -15.0594    0.0000 C   0  0
   14.5291  -15.4755    0.0000 C   0  0
   12.3750  -15.0708    0.0000 C   0  0
   12.3708  -14.2417    0.0000 C   0  0
   13.0874  -13.8214    0.0000 C   0  0
   13.0958  -15.4797    0.0000 C   0  0
   15.9541  -13.8167    0.0000 C   0  0
   16.6666  -14.2375    0.0000 C   0  0
   17.3876  -13.8248    0.0000 C   0  0
   18.1040  -14.2455    0.0000 C   0  0
   18.8248  -13.8328    0.0000 C   0  0
   19.5412  -14.2534    0.0000 C   0  0
   20.2621  -13.8407    0.0000 C   0  0
   15.9663  -15.4683    0.0000 O   0  0
   14.5332  -16.3047    0.0000 O   0  0
  9  2  1  0
  1 10  1  0
 10  7  2  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  7  8  1  0
  5 18  1  0
  8  9  2  0
  6 19  2  0
M  END
> <Source_Id>
C11848

> <Synonyms>
2-Heptyl-3-hydroxy-quinolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Heptyl-3-hydroxy-quinolone

> <Canonical_Smiles>
CCCCCCCC1=Nc2ccccc2C(=O)C1O

> <MMDid>
8739

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   -1.3250   -6.3833    0.0000 O   0  0
   -0.6105   -5.9708    0.0000 C   0  0
    0.1039   -6.3833    0.0000 C   0  0
    0.8184   -5.9708    0.0000 C   0  0
    1.5329   -6.3833    0.0000 C   0  0
    2.2474   -5.9708    0.0000 C   0  0
    2.9618   -6.3833    0.0000 C   0  0
    3.6763   -5.9708    0.0000 C   0  0
    4.3908   -6.3833    0.0000 C   0  0
    5.1052   -5.9708    0.0000 C   0  0
    5.8197   -6.3833    0.0000 C   0  0
    6.5342   -5.9708    0.0000 C   0  0
    7.2487   -6.3833    0.0000 C   0  0
    7.9631   -5.9708    0.0000 C   0  0
    8.6776   -6.3833    0.0000 C   0  0
    9.3921   -5.9708    0.0000 C   0  0
   -0.6105   -5.1458    0.0000 O   0  0
    0.8184   -5.1458    0.0000 O   0  0
   -2.0395   -5.9708    0.0000 C   0  0
   10.1065   -6.3833    0.0000 C   0  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  2 17  2  0
  8  9  1  0
  4 18  1  0
  4  5  1  0
  1 19  1  0
  9 10  1  0
 16 20  1  0
M  END
> <Source_Id>
C11849

> <Synonyms>
3-Hydroxy-palmitic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-palmitic acid methyl ester

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)CC(=O)OC

> <MMDid>
8740

> <Molecular_Formula>
C17H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.250795

$$$$

  SciTegic01210910582D

 65 71  0  0  1  0            999 V2000
    6.2583  -11.5375    0.0000 C   0  0
    6.9375  -11.1584    0.0000 C   0  0
    7.6125  -11.5584    0.0000 C   0  0  1  0  0  0
    8.2917  -11.1750    0.0000 C   0  0
    8.9625  -11.5750    0.0000 C   0  0
    9.6417  -11.1959    0.0000 C   0  0
   10.3167  -11.5917    0.0000 C   0  0  1  0  0  0
   10.9958  -11.2125    0.0000 C   0  0
   11.6667  -11.6125    0.0000 C   0  0
   12.3458  -11.2334    0.0000 C   0  0
   13.0208  -11.6292    0.0000 C   0  0
   13.0131  -12.4117    0.0000 C   0  0
   13.7035  -11.2467    0.0000 C   0  0
   10.3084  -12.3742    0.0000 C   0  0
    7.6042  -12.3409    0.0000 C   0  0
    5.5958  -11.1459    0.0000 C   0  0
    4.9208  -11.5209    0.0000 C   0  0
    4.2583  -11.1250    0.0000 C   0  0
    3.5833  -11.5000    0.0000 C   0  0
    4.9115  -12.2941    0.0000 C   0  0
    2.9187  -11.1071    0.0000 O   0  0
    2.9332  -10.3350    0.0000 C   0  0
    3.6040   -9.9600    0.0000 O   0  0
    2.2686   -9.9379    0.0000 C   0  0
    4.0820   -5.7442    0.0000 C   0  0
    3.3671   -6.0485    0.0000 C   0  0
    4.1379   -4.9629    0.0000 N   0  0
    4.8456   -6.0347    0.0000 C   0  0
    2.6349   -5.7545    0.0000 C   0  0
    3.6997   -6.7772    0.0000 C   0  0  2  0  0  0
    4.8984   -4.7808    0.0000 C   0  0
    3.3319   -4.1431    0.0000 Mg  0  2
    5.3117   -5.4391    0.0000 C   0  0
    4.4671   -6.7772    0.0000 C   0  0
    1.9414   -6.1051    0.0000 C   0  0  2  0  0  0
    2.5163   -4.9802    0.0000 N   0  0
    5.1786   -4.0796    0.0000 C   0  0
    2.4561   -3.3019    0.0000 N   0  0
    6.0964   -5.4391    0.0000 C   0  0
    5.0465   -7.3160    0.0000 O   0  0
    1.3879   -5.5440    0.0000 C   0  0  1  0  0  0
    1.7488   -4.8539    0.0000 C   0  0
    4.8874   -3.3792    0.0000 C   0  0
    2.5583   -2.5318    0.0000 C   0  0
    1.6819   -3.4386    0.0000 C   0  0
    0.6033   -5.5371    0.0000 C   0  0
    1.4370   -4.1638    0.0000 C   0  0
    5.2414   -2.6753    0.0000 C   0  0
    4.1207   -3.2640    0.0000 N   0  0
    1.8503   -2.1950    0.0000 C   0  0
    3.2622   -2.1460    0.0000 C   0  0
    1.3107   -2.7595    0.0000 C   0  0
    4.6845   -2.1357    0.0000 C   0  0
    3.9909   -2.4966    0.0000 C   0  0
    1.8434   -1.4069    0.0000 C   0  0
    0.5260   -2.7595    0.0000 C   0  0
    4.6776   -1.3476    0.0000 C   0  0
    2.5235   -1.0049    0.0000 C   0  0
    6.0191   -2.5418    0.0000 C   0  0
    6.5231   -3.1476    0.0000 C   0  0
    2.2750   -6.7709    0.0000 C   0  0
    3.6917   -7.5750    0.0000 C   0  0
    2.9992   -7.9628    0.0000 O   0  0
    2.9911   -8.7606    0.0000 C   0  0
    4.3761   -7.9809    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
  7 14  1  1
  3  4  1  0
  3 15  1  1
  7  8  1  0
  1 16  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  2  0
 31 37  2  0
 32 38  1  0
 33 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  1  0
 41 46  1  6
 42 47  2  0
 43 48  1  0
 43 49  2  0
 44 50  2  0
 44 51  1  0
 45 52  2  0
 48 53  2  0
 49 54  1  0
 50 55  1  0
 52 56  1  0
 53 57  1  0
 30 34  1  0
 31 33  1  0
 41 42  1  0
 45 47  1  0
 50 52  1  0
 51 54  2  0
 53 54  1  0
 16 17  1  0
 55 58  2  0
  8  9  1  0
 17 18  2  0
 48 59  1  0
  4  5  1  0
 59 60  2  0
 18 19  1  0
 35 61  1  1
 61 24  1  0
  9 10  1  0
 30 62  1  6
 17 20  1  0
 62 63  1  0
  2  3  1  0
 63 64  1  0
 19 21  1  0
 62 65  2  0
 10 11  1  0
M  CHG  1  32   2
M  END
> <Source_Id>
C11850

> <Synonyms>
Divinylchlorophyll a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Divinylchlorophyll a

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C=C)c(C)c6\C=C\7/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=C2N3[Mg+2]n56)\C(=C4C=C)C

> <MMDid>
8741

> <Molecular_Formula>
C55H70MgN4O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
993.440187

$$$$

  SciTegic01210910582D

 66 72  0  0  1  0            999 V2000
   16.3708  -16.4458    0.0000 C   0  0
   17.0500  -16.0667    0.0000 C   0  0
   17.7250  -16.4667    0.0000 C   0  0  1  0  0  0
   18.4042  -16.0833    0.0000 C   0  0
   19.0750  -16.4833    0.0000 C   0  0
   19.7542  -16.1042    0.0000 C   0  0
   20.4292  -16.5000    0.0000 C   0  0  1  0  0  0
   21.1083  -16.1208    0.0000 C   0  0
   21.7792  -16.5208    0.0000 C   0  0
   22.4583  -16.1417    0.0000 C   0  0
   23.1333  -16.5375    0.0000 C   0  0
   23.1256  -17.3200    0.0000 C   0  0
   23.8160  -16.1550    0.0000 C   0  0
   20.4209  -17.2825    0.0000 C   0  0
   17.7167  -17.2492    0.0000 C   0  0
   15.7083  -16.0542    0.0000 C   0  0
   15.0333  -16.4292    0.0000 C   0  0
   14.3708  -16.0333    0.0000 C   0  0
   13.6958  -16.4083    0.0000 C   0  0
   15.0240  -17.2024    0.0000 C   0  0
   13.0312  -16.0154    0.0000 O   0  0
   13.0457  -15.2433    0.0000 C   0  0
   13.7165  -14.8683    0.0000 O   0  0
   12.3811  -14.8462    0.0000 C   0  0
   14.1945  -10.6525    0.0000 C   0  0
   13.4796  -10.9568    0.0000 C   0  0
   14.2504   -9.8712    0.0000 N   0  0
   14.9581  -10.9430    0.0000 C   0  0
   12.7474  -10.6628    0.0000 C   0  0
   13.8122  -11.6855    0.0000 C   0  0  2  0  0  0
   15.0109   -9.6891    0.0000 C   0  0
   13.4444   -9.0514    0.0000 Zn  0  2
   15.4242  -10.3474    0.0000 C   0  0
   14.5796  -11.6855    0.0000 C   0  0
   12.0539  -11.0134    0.0000 C   0  0  2  0  0  0
   12.6288   -9.8885    0.0000 N   0  0
   15.2911   -8.9879    0.0000 C   0  0
   12.5686   -8.2102    0.0000 N   0  0
   16.2089  -10.3474    0.0000 C   0  0
   15.1590  -12.2243    0.0000 O   0  0
   11.5004  -10.4523    0.0000 C   0  0  1  0  0  0
   11.8613   -9.7622    0.0000 C   0  0
   14.9999   -8.2875    0.0000 C   0  0
   12.6708   -7.4401    0.0000 C   0  0
   11.7944   -8.3469    0.0000 C   0  0
   10.7158  -10.4454    0.0000 C   0  0
   11.5495   -9.0721    0.0000 C   0  0
   15.3539   -7.5836    0.0000 C   0  0  1  0  0  0
   14.2332   -8.1723    0.0000 N   0  0
   11.9628   -7.1033    0.0000 C   0  0
   13.3747   -7.0543    0.0000 C   0  0
   11.4232   -7.6678    0.0000 C   0  0
   14.7970   -7.0440    0.0000 C   0  0  2  0  0  0
   14.1034   -7.4049    0.0000 C   0  0
   11.9559   -6.3152    0.0000 C   0  0
   10.6385   -7.6678    0.0000 C   0  0
   14.7901   -6.2559    0.0000 C   0  0
   12.6360   -5.9132    0.0000 C   0  0
   11.2688   -5.9293    0.0000 O   0  0
   16.1316   -7.4501    0.0000 C   0  0
   16.6356   -8.0559    0.0000 C   0  0
   12.3875  -11.6792    0.0000 C   0  0
   13.8042  -12.4833    0.0000 C   0  0
   13.1117  -12.8711    0.0000 O   0  0
   13.1036  -13.6689    0.0000 C   0  0
   14.4886  -12.8892    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
  7 14  1  1
  3  4  1  0
  3 15  1  1
  7  8  1  0
  1 16  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  1  0
 29 36  2  0
 31 37  2  0
 32 38  1  0
 33 39  1  0
 34 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 38 45  1  0
 41 46  1  6
 42 47  2  0
 43 48  1  0
 43 49  2  0
 44 50  2  0
 44 51  1  0
 45 52  2  0
 48 53  1  0
 49 54  1  0
 50 55  1  0
 52 56  1  0
 53 57  1  6
 30 34  1  0
 31 33  1  0
 41 42  1  0
 45 47  1  0
 50 52  1  0
 51 54  2  0
 53 54  1  0
 16 17  1  0
 55 58  1  0
  8  9  1  0
 55 59  2  0
 17 18  2  0
 48 60  1  1
  4  5  1  0
 60 61  1  0
 18 19  1  0
 35 62  1  1
 62 24  1  0
  9 10  1  0
 30 63  1  6
 17 20  1  0
 63 64  1  0
  2  3  1  0
 64 65  1  0
 19 21  1  0
 63 66  2  0
 10 11  1  0
M  CHG  1  32   2
M  END
> <Source_Id>
C11851

> <Synonyms>
Zn-Bacterio-chlorophyll a
 Zinc bacteriochlorophyll a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zn-Bacterio-chlorophyll a

> <Canonical_Smiles>
CC[C@@H]1[C@@H](C)\C\2=C\c3c(C(=O)C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C6=C7N([Zn+2]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
8742

> <Molecular_Formula>
C55H74N4O6Zn

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
950.4910806

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    4.9700  -11.5725    0.0000 C   0  0  2  0  0  0
    4.9769  -12.3579    0.0000 C   0  0  2  0  0  0
    4.2895  -11.1764    0.0000 C   0  0  2  0  0  0
    5.6573  -11.1799    0.0000 C   0  0
    5.6504  -11.9617    0.0000 C   0  0
    3.6133  -12.3613    0.0000 C   0  0  1  0  0  0
    5.7098  -12.7858    0.0000 C   0  0
    3.6133  -11.5725    0.0000 C   0  0  1  0  0  0
    4.2930  -10.3911    0.0000 C   0  0
    5.6573  -10.3945    0.0000 C   0  0  2  0  0  0
    6.3302  -10.7803    0.0000 C   0  0
    2.9259  -12.7574    0.0000 C   0  0  1  0  0  0
    5.7064  -13.6449    0.0000 O   0  0
    2.9259  -11.1764    0.0000 C   0  0
    3.6022  -10.7803    0.0000 C   0  0
    4.9735  -10.0018    0.0000 C   0  0
    7.0879  -10.5767    0.0000 C   0  0
    2.2420  -12.3613    0.0000 C   0  0  2  0  0  0
    2.5263  -13.4345    0.0000 C   0  0
    3.3151  -13.4345    0.0000 C   0  0
    2.2420  -11.5725    0.0000 C   0  0
    1.7444  -13.4310    0.0000 O   0  0
    2.9190  -14.1183    0.0000 O   0  0
    1.5542  -12.7500    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  8 15  1  6
  9 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 12 20  1  1
 14 21  1  0
 19 22  1  0
 19 23  2  0
  6  8  1  0
 10 11  1  1
 10 16  1  0
 18 21  1  0
 18 24  1  1
  1  2  1  0
M  END
> <Source_Id>
C11853
LMPR0104170010

> <Synonyms>
Gibberellin A14 aldehyde
LMPR0104170010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A14 aldehyde

> <Canonical_Smiles>
C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
8743

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    0.0241   -3.7309    0.0000 C   0  0  2  0  0  0
    0.0310   -4.5038    0.0000 C   0  0  2  0  0  0
   -0.6397   -3.3431    0.0000 C   0  0  2  0  0  0
    0.7031   -3.3466    0.0000 C   0  0
    0.6962   -4.1159    0.0000 C   0  0
   -1.3034   -4.5072    0.0000 C   0  0  1  0  0  0
    0.7514   -4.9233    0.0000 C   0  0
   -1.3034   -3.7309    0.0000 C   0  0
   -0.6362   -2.5745    0.0000 C   0  0
    0.7031   -2.5779    0.0000 C   0  0  2  0  0  0
    1.3594   -2.9553    0.0000 C   0  0
   -1.9741   -4.8949    0.0000 C   0  0  1  0  0  0
    1.4822   -4.4969    0.0000 O   0  0
    0.7480   -5.7658    0.0000 O   0  0
   -1.9741   -3.3431    0.0000 C   0  0
    0.0276   -2.1935    0.0000 C   0  0
    2.1046   -2.7600    0.0000 C   0  0
   -2.6456   -4.5072    0.0000 C   0  0
   -2.3695   -5.5553    0.0000 C   0  0
   -1.6682   -5.5262    0.0000 C   0  0
   -2.6456   -3.7309    0.0000 C   0  0
   -3.1348   -5.5518    0.0000 O   0  0
   -1.9810   -6.2267    0.0000 O   0  0
   -3.3208   -3.3375    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 12 20  1  1
 15 21  1  0
 19 22  1  0
 19 23  2  0
  6  8  1  6
 10 11  1  1
 10 16  1  0
 18 21  1  0
  1  2  1  0
 21 24  2  0
  1  3  1  0
M  END
> <Source_Id>
C11854
LMPR0104170011

> <Synonyms>
Gibberellin A51-catabolite
LMPR0104170011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A51-catabolite

> <Canonical_Smiles>
C[C@]1(CC(=O)C=C2[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8744

> <Molecular_Formula>
C19H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.146725

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    0.0241   -3.7309    0.0000 C   0  0  2  0  0  0
    0.0310   -4.5038    0.0000 C   0  0  2  0  0  0
   -0.6397   -3.3431    0.0000 C   0  0  2  0  0  0
    0.7031   -3.3466    0.0000 C   0  0
    0.6962   -4.1159    0.0000 C   0  0
   -1.3034   -4.5072    0.0000 C   0  0  1  0  0  0
    0.7514   -4.9233    0.0000 C   0  0
   -1.3034   -3.7309    0.0000 C   0  0
   -0.6362   -2.5745    0.0000 C   0  0
    0.7031   -2.5779    0.0000 C   0  0  2  0  0  0
    1.3594   -2.9553    0.0000 C   0  0
   -1.9741   -4.8949    0.0000 C   0  0  1  0  0  0
    1.4822   -4.4969    0.0000 O   0  0
    0.7480   -5.7658    0.0000 O   0  0
   -1.9741   -3.3431    0.0000 C   0  0
    0.0276   -2.1935    0.0000 C   0  0
    2.1046   -2.7600    0.0000 C   0  0
   -2.6456   -4.5072    0.0000 C   0  0
   -2.3695   -5.5553    0.0000 C   0  0
   -1.6682   -5.5262    0.0000 C   0  0
   -2.6456   -3.7309    0.0000 C   0  0
   -3.1348   -5.5518    0.0000 O   0  0
   -1.9810   -6.2267    0.0000 O   0  0
   -3.3208   -3.3375    0.0000 O   0  0
    1.0833   -1.9083    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 12 20  1  1
 15 21  1  0
 19 22  1  0
 19 23  2  0
  6  8  1  6
 10 11  1  1
 10 16  1  0
 18 21  1  0
  1  2  1  0
 21 24  2  0
  1  3  1  0
 10 25  1  0
M  END
> <Source_Id>
C11855
LMPR0104170012

> <Synonyms>
Gibberellin A29-catabolite
LMPR0104170012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A29-catabolite

> <Canonical_Smiles>
C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8745

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
    4.7783  -12.0184    0.0000 C   0  0  2  0  0  0
    4.7852  -12.8038    0.0000 C   0  0  2  0  0  0
    4.0978  -11.6223    0.0000 C   0  0  2  0  0  0
    5.4656  -11.6258    0.0000 C   0  0
    5.4587  -12.4076    0.0000 C   0  0
    3.4216  -12.8072    0.0000 C   0  0  1  0  0  0
    5.5181  -13.2317    0.0000 C   0  0
    3.4216  -12.0184    0.0000 C   0  0  1  0  0  0
    4.1013  -10.8370    0.0000 C   0  0
    5.4656  -10.8404    0.0000 C   0  0  2  0  0  0
    6.1385  -11.2262    0.0000 C   0  0
    5.5147  -14.0908    0.0000 O   0  0
    6.8962  -11.0226    0.0000 C   0  0
    4.7791  -10.4459    0.0000 C   0  0
    2.7583  -11.6566    0.0000 C   0  0
    3.4219  -11.2765    0.0000 O   0  0
    2.7583  -13.1988    0.0000 C   0  0  2  0  0  0
    2.0975  -12.0365    0.0000 C   0  0  1  0  0  0
    2.0975  -12.8077    0.0000 C   0  0  2  0  0  0
    2.7542  -13.9624    0.0000 C   0  0
    2.5458  -12.3249    0.0000 C   0  0
    3.0125  -12.3249    0.0000 O   0  0
    1.4333  -12.4125    0.0000 O   0  0
    5.8541  -10.1542    0.0000 O   0  0
    6.2500  -12.8042    0.0000 O   0  0
  6  8  1  6
 10 11  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  7 12  2  0
  8 15  1  0
  8 16  1  6
  6 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  1  0
 17 20  1  1
 17 21  1  6
 21 16  1  0
 21 22  2  0
 18 23  1  1
 19 23  1  1
  9 14  1  0
 10 24  1  0
 11 13  2  0
  7 25  1  0
 14 10  1  0
M  END
> <Source_Id>
C11856
LMPR0104170013

> <Synonyms>
Gibberellin A6
LMPR0104170013

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A6

> <Canonical_Smiles>
C[C@]12[C@H]3O[C@H]3C[C@@]4(OC1=O)[C@@H]5CC[C@]6(O)C[C@]5(CC6=C)[C@H]([C@H]24)C(=O)O

> <MMDid>
8746

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    5.5991  -11.5809    0.0000 C   0  0  2  0  0  0
    5.6060  -12.3538    0.0000 C   0  0  2  0  0  0
    4.9353  -11.1931    0.0000 C   0  0  2  0  0  0
    6.2781  -11.1966    0.0000 C   0  0
    6.2712  -11.9659    0.0000 C   0  0
    4.2716  -12.3572    0.0000 C   0  0  1  0  0  0
    6.3264  -12.7733    0.0000 C   0  0
    4.2716  -11.5809    0.0000 C   0  0  1  0  0  0
    4.9388  -10.4245    0.0000 C   0  0
    6.2781  -10.4279    0.0000 C   0  0  2  0  0  0
    6.9344  -10.8053    0.0000 C   0  0
    3.6009  -12.7449    0.0000 C   0  0  1  0  0  0
    7.0572  -12.3469    0.0000 O   0  0
    6.3230  -13.6158    0.0000 O   0  0
    3.6009  -11.1931    0.0000 C   0  0
    4.1855  -10.5845    0.0000 C   0  0
    5.6026  -10.0435    0.0000 C   0  0
    7.6796  -10.6100    0.0000 C   0  0
    2.9294  -12.3572    0.0000 C   0  0
    3.2055  -13.4053    0.0000 C   0  0
    3.9068  -13.3762    0.0000 C   0  0
    2.9294  -11.5809    0.0000 C   0  0
    2.4402  -13.4018    0.0000 O   0  0
    3.5940  -14.0767    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 15 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 19 22  1  0
  1  2  1  0
M  END
> <Source_Id>
C11857
LMPR0104170014

> <Synonyms>
Gibberellin A12
LMPR0104170014

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A12

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1[C@H](C(=O)O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
8747

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.5991  -11.5809    0.0000 C   0  0  2  0  0  0
    5.6060  -12.3538    0.0000 C   0  0  2  0  0  0
    4.9353  -11.1931    0.0000 C   0  0  2  0  0  0
    6.2781  -11.1966    0.0000 C   0  0
    6.2712  -11.9659    0.0000 C   0  0
    4.2716  -12.3572    0.0000 C   0  0  1  0  0  0
    6.3264  -12.7733    0.0000 C   0  0
    4.2716  -11.5809    0.0000 C   0  0  1  0  0  0
    4.9388  -10.4245    0.0000 C   0  0
    6.2781  -10.4279    0.0000 C   0  0  2  0  0  0
    6.9344  -10.8053    0.0000 C   0  0
    3.6009  -12.7449    0.0000 C   0  0  1  0  0  0
    7.0572  -12.3469    0.0000 O   0  0
    6.3230  -13.6158    0.0000 O   0  0
    3.6009  -11.1931    0.0000 C   0  0
    4.1855  -10.5845    0.0000 C   0  0
    5.6026  -10.0435    0.0000 C   0  0
    7.6796  -10.6100    0.0000 C   0  0
    2.9294  -12.3572    0.0000 C   0  0  2  0  0  0
    3.2055  -13.4053    0.0000 C   0  0
    3.9068  -13.3762    0.0000 C   0  0
    2.9294  -11.5809    0.0000 C   0  0
    2.4402  -13.4018    0.0000 O   0  0
    3.5940  -14.0767    0.0000 O   0  0
    2.2542  -12.7417    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 15 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 19 22  1  0
  1  2  1  0
 19 25  1  1
M  END
> <Source_Id>
C11858
LMPR0104170015

> <Synonyms>
Gibberellin A14
LMPR0104170015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A14

> <Canonical_Smiles>
C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C(=O)O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
8748

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    5.6199  -11.6017    0.0000 C   0  0  2  0  0  0
    5.6268  -12.3746    0.0000 C   0  0  2  0  0  0
    4.9561  -11.2139    0.0000 C   0  0  2  0  0  0
    6.2989  -11.2174    0.0000 C   0  0
    6.2920  -11.9867    0.0000 C   0  0
    4.2924  -12.3780    0.0000 C   0  0  1  0  0  0
    6.3472  -12.7941    0.0000 C   0  0
    4.2924  -11.6017    0.0000 C   0  0  1  0  0  0
    4.9596  -10.4453    0.0000 C   0  0
    6.2989  -10.4487    0.0000 C   0  0  2  0  0  0
    6.9552  -10.8261    0.0000 C   0  0
    3.6217  -12.7657    0.0000 C   0  0  1  0  0  0
    7.0780  -12.3677    0.0000 O   0  0
    6.3438  -13.6366    0.0000 O   0  0
    3.6217  -11.2139    0.0000 C   0  0
    4.2063  -10.6053    0.0000 C   0  0
    5.6234  -10.0643    0.0000 C   0  0
    7.7004  -10.6308    0.0000 C   0  0
    2.9502  -12.3780    0.0000 C   0  0  2  0  0  0
    3.2263  -13.4261    0.0000 C   0  0
    3.9276  -13.3970    0.0000 C   0  0
    2.9502  -11.6017    0.0000 C   0  0
    2.4610  -13.4226    0.0000 O   0  0
    3.6148  -14.0975    0.0000 O   0  0
    2.2750  -12.7625    0.0000 O   0  0
    3.3375  -10.1000    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 15 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 19 22  1  0
  1  2  1  0
 19 25  1  1
  1  3  1  0
 16 26  1  0
M  END
> <Source_Id>
C11859
LMPR0104170016

> <Synonyms>
Gibberellin A37 open lactone
LMPR0104170016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A37 open lactone

> <Canonical_Smiles>
C[C@]1([C@@H](O)CC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8749

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.6199  -11.6017    0.0000 C   0  0  2  0  0  0
    5.6268  -12.3746    0.0000 C   0  0  2  0  0  0
    4.9561  -11.2139    0.0000 C   0  0  2  0  0  0
    6.2989  -11.2174    0.0000 C   0  0
    6.2920  -11.9867    0.0000 C   0  0
    4.2924  -12.3780    0.0000 C   0  0  1  0  0  0
    6.3472  -12.7941    0.0000 C   0  0
    4.2924  -11.6017    0.0000 C   0  0  1  0  0  0
    4.9596  -10.4453    0.0000 C   0  0
    6.2989  -10.4487    0.0000 C   0  0  2  0  0  0
    6.9552  -10.8261    0.0000 C   0  0
    3.6217  -12.7657    0.0000 C   0  0  1  0  0  0
    7.0780  -12.3677    0.0000 O   0  0
    6.3438  -13.6366    0.0000 O   0  0
    3.6217  -11.2139    0.0000 C   0  0
    4.2063  -10.6053    0.0000 C   0  0
    5.6234  -10.0643    0.0000 C   0  0
    7.7004  -10.6308    0.0000 C   0  0
    2.9502  -12.3780    0.0000 C   0  0
    3.2263  -13.4261    0.0000 C   0  0
    3.9276  -13.3970    0.0000 C   0  0
    2.9502  -11.6017    0.0000 C   0  0
    2.4610  -13.4226    0.0000 O   0  0
    3.6148  -14.0975    0.0000 O   0  0
    3.3375  -10.1000    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 15 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 19 22  1  0
  1  2  1  0
 16 25  1  0
M  END
> <Source_Id>
C11860
LMPR0104170017

> <Synonyms>
Gibberellin A15 open lactone
LMPR0104170017

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A15 open lactone

> <Canonical_Smiles>
C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8750

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    4.8617  -11.7059    0.0000 C   0  0  2  0  0  0
    4.8686  -12.4788    0.0000 C   0  0  2  0  0  0
    4.1979  -11.3181    0.0000 C   0  0  2  0  0  0
    5.5407  -11.3216    0.0000 C   0  0
    5.5338  -12.0909    0.0000 C   0  0
    3.5342  -12.4822    0.0000 C   0  0  1  0  0  0
    5.5890  -12.8983    0.0000 C   0  0
    3.5342  -11.7059    0.0000 C   0  0  1  0  0  0
    4.2014  -10.5495    0.0000 C   0  0
    5.5407  -10.5529    0.0000 C   0  0  2  0  0  0
    6.1970  -10.9303    0.0000 C   0  0
    2.8635  -12.8699    0.0000 C   0  0  1  0  0  0
    6.3198  -12.4719    0.0000 O   0  0
    5.5856  -13.7408    0.0000 O   0  0
    2.8635  -11.3181    0.0000 C   0  0
    3.4481  -10.7095    0.0000 C   0  0
    4.8652  -10.1685    0.0000 C   0  0
    6.9422  -10.7350    0.0000 C   0  0
    2.1920  -12.4822    0.0000 C   0  0
    2.4681  -13.5303    0.0000 C   0  0
    3.1694  -13.5012    0.0000 C   0  0
    2.1920  -11.7059    0.0000 C   0  0
    1.7028  -13.5268    0.0000 O   0  0
    2.8566  -14.2017    0.0000 O   0  0
    2.5792  -10.2042    0.0000 O   0  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 15 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 19 22  1  0
  1  2  1  0
 16 25  2  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C11861
LMPR0104170018

> <Synonyms>
Gibberellin A24
LMPR0104170018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A24

> <Canonical_Smiles>
C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8751

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
    4.9407  -11.7101    0.0000 C   0  0  2  0  0  0
    4.9476  -12.4705    0.0000 C   0  0  2  0  0  0
    4.2894  -11.3265    0.0000 C   0  0  2  0  0  0
    5.6114  -11.3300    0.0000 C   0  0
    5.6045  -12.0868    0.0000 C   0  0
    3.6341  -12.4739    0.0000 C   0  0  1  0  0  0
    5.6597  -12.8817    0.0000 C   0  0
    3.6341  -11.7101    0.0000 C   0  0  1  0  0  0
    4.2929  -10.5704    0.0000 C   0  0
    5.6114  -10.5738    0.0000 C   0  0  2  0  0  0
    6.2594  -10.9428    0.0000 C   0  0
    2.9717  -12.8533    0.0000 C   0  0  1  0  0  0
    6.3780  -12.4636    0.0000 O   0  0
    5.6563  -13.7117    0.0000 O   0  0
    2.9717  -11.3265    0.0000 C   0  0
    3.5480  -10.7262    0.0000 C   0  0
    4.9442  -10.1935    0.0000 C   0  0
    6.9921  -10.7517    0.0000 C   0  0
    2.3127  -12.4739    0.0000 C   0  0  2  0  0  0
    2.5846  -13.5053    0.0000 C   0  0
    3.2734  -13.4762    0.0000 C   0  0
    2.3127  -11.7101    0.0000 C   0  0
    1.8318  -13.5018    0.0000 O   0  0
    2.9690  -14.1684    0.0000 O   0  0
    2.6958  -10.2292    0.0000 O   0  0
    1.6500  -12.8500    0.0000 O   0  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 16  1  6
  9 17  1  0
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 15 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 17  1  0
 19 22  1  0
  1  2  1  0
 16 25  2  0
  1  3  1  0
  1  4  1  0
 19 26  1  1
M  END
> <Source_Id>
C11862
LMPR0104170019

> <Synonyms>
Gibberellin A36
LMPR0104170019

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A36

> <Canonical_Smiles>
C[C@]1([C@@H](O)CC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8752

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   -0.8217  -12.8434    0.0000 C   0  0  2  0  0  0
   -0.8148  -13.6246    0.0000 C   0  0  2  0  0  0
   -1.4980  -12.4514    0.0000 C   0  0  2  0  0  0
   -0.1385  -12.4549    0.0000 C   0  0
   -0.1454  -13.2326    0.0000 C   0  0
   -2.1742  -13.6280    0.0000 C   0  0  1  0  0  0
   -0.0860  -14.0525    0.0000 C   0  0
   -2.1742  -12.8434    0.0000 C   0  0  1  0  0  0
   -1.4945  -11.6703    0.0000 C   0  0
   -0.1385  -11.6737    0.0000 C   0  0  2  0  0  0
    0.5302  -12.0553    0.0000 C   0  0
   -0.0894  -14.9074    0.0000 O   0  0
    1.2837  -11.8559    0.0000 C   0  0
   -0.8209  -11.2792    0.0000 C   0  0
   -2.8333  -12.4857    0.0000 C   0  0
   -2.1739  -12.1056    0.0000 O   0  0
   -2.8333  -14.0196    0.0000 C   0  0  2  0  0  0
   -3.4900  -12.8615    0.0000 C   0  0
   -3.4900  -13.6285    0.0000 C   0  0
   -2.8374  -14.7790    0.0000 C   0  0
   -3.0458  -13.1499    0.0000 C   0  0
   -2.5791  -13.1499    0.0000 O   0  0
    0.6417  -13.6250    0.0000 O   0  0
  9 14  1  0
 11 13  2  0
  6  8  1  6
 10 11  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  8 15  1  0
  8 16  1  6
  6 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  1  0
 17 20  1  1
 17 21  1  6
 21 16  1  0
 21 22  2  0
  7 12  2  0
  7 23  1  0
 14 10  1  0
M  END
> <Source_Id>
C11863
LMPR0104170020

> <Synonyms>
Gibberellin A9
LMPR0104170020

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A9

> <Canonical_Smiles>
C[C@]12CCC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8753

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    2.4617   -6.2809    0.0000 C   0  0  2  0  0  0
    2.4686   -7.0621    0.0000 C   0  0  2  0  0  0
    1.7853   -5.8889    0.0000 C   0  0  2  0  0  0
    3.1448   -5.8924    0.0000 C   0  0
    3.1379   -6.6701    0.0000 C   0  0
    1.1133   -7.0655    0.0000 C   0  0  1  0  0  0
    3.1973   -7.4900    0.0000 C   0  0
    1.1133   -6.2809    0.0000 C   0  0  1  0  0  0
    1.7888   -5.1078    0.0000 C   0  0
    3.1448   -5.1112    0.0000 C   0  0  2  0  0  0
    3.8177   -5.4928    0.0000 C   0  0
    3.1939   -8.3449    0.0000 O   0  0
    4.5712   -5.2934    0.0000 C   0  0
    2.4625   -4.7167    0.0000 C   0  0
    0.4542   -5.9232    0.0000 C   0  0
    1.1136   -5.5431    0.0000 O   0  0
    0.4542   -7.4571    0.0000 C   0  0  2  0  0  0
   -0.2066   -6.2990    0.0000 C   0  0
   -0.2066   -7.0660    0.0000 C   0  0  2  0  0  0
    0.4501   -8.2165    0.0000 C   0  0
    0.2417   -6.5874    0.0000 C   0  0
    0.7042   -6.5874    0.0000 O   0  0
    3.9250   -7.0625    0.0000 O   0  0
   -0.8709   -7.4458    0.0000 O   0  0
 11 13  2  0
  6  8  1  6
 10 11  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  8 15  1  0
  8 16  1  6
  6 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  1  0
 17 20  1  1
 17 21  1  6
 21 16  1  0
 21 22  2  0
  7 12  2  0
  7 23  1  0
  9 14  1  0
 19 24  1  1
 14 10  1  0
M  END
> <Source_Id>
C11864
LMPR0104170021

> <Synonyms>
Gibberellin A4
LMPR0104170021

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A4

> <Canonical_Smiles>
C[C@]12[C@@H](O)CC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8754

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    2.0617   -7.5892    0.0000 C   0  0  2  0  0  0
    2.0686   -8.3704    0.0000 C   0  0  2  0  0  0
    1.3853   -7.1973    0.0000 C   0  0  2  0  0  0
    2.7448   -7.2008    0.0000 C   0  0
    2.7379   -7.9784    0.0000 C   0  0
    0.7133   -8.3738    0.0000 C   0  0  1  0  0  0
    2.7973   -8.7983    0.0000 C   0  0
    0.7133   -7.5892    0.0000 C   0  0  1  0  0  0
    1.3888   -6.4161    0.0000 C   0  0
    2.7448   -6.4195    0.0000 C   0  0  2  0  0  0
    3.4177   -6.8012    0.0000 C   0  0
    2.7939   -9.6533    0.0000 O   0  0
    4.1712   -6.6017    0.0000 C   0  0
    2.0625   -6.0250    0.0000 C   0  0
    0.0542   -7.2316    0.0000 C   0  0
    0.7136   -6.8515    0.0000 O   0  0
    0.0542   -8.7654    0.0000 C   0  0  2  0  0  0
   -0.6066   -7.6073    0.0000 C   0  0  1  0  0  0
   -0.6066   -8.3743    0.0000 C   0  0
    0.0501   -9.5249    0.0000 C   0  0
   -0.1583   -7.8957    0.0000 C   0  0
    0.3042   -7.8957    0.0000 O   0  0
    3.5250   -8.3708    0.0000 O   0  0
   -1.2667   -7.2250    0.0000 O   0  0
 11 13  2  0
  6  8  1  6
 10 11  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  8 15  1  0
  8 16  1  6
  6 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  1  0
 17 20  1  1
 17 21  1  6
 21 16  1  0
 21 22  2  0
  7 12  2  0
  7 23  1  0
  9 14  1  0
 18 24  1  1
 14 10  1  0
M  END
> <Source_Id>
C11865
LMPR0104170022

> <Synonyms>
Gibberellin A51
LMPR0104170022

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A51

> <Canonical_Smiles>
C[C@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8755

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
    4.4408  -11.8684    0.0000 C   0  0  2  0  0  0
    4.4477  -12.6496    0.0000 C   0  0  2  0  0  0
    3.7645  -11.4764    0.0000 C   0  0  2  0  0  0
    5.1240  -11.4799    0.0000 C   0  0
    5.1171  -12.2576    0.0000 C   0  0
    3.0883  -12.6530    0.0000 C   0  0  1  0  0  0
    5.1765  -13.0775    0.0000 C   0  0
    3.0883  -11.8684    0.0000 C   0  0  1  0  0  0
    3.7680  -10.6953    0.0000 C   0  0
    5.1240  -10.6987    0.0000 C   0  0  2  0  0  0
    5.7927  -11.0803    0.0000 C   0  0
    5.1731  -13.9324    0.0000 O   0  0
    6.5462  -10.8809    0.0000 C   0  0
    4.4416  -10.3042    0.0000 C   0  0
    2.4292  -11.5107    0.0000 C   0  0
    3.0886  -11.1306    0.0000 O   0  0
    2.4292  -13.0446    0.0000 C   0  0  2  0  0  0
    1.7725  -11.8865    0.0000 C   0  0
    1.7725  -12.6535    0.0000 C   0  0
    2.4251  -13.8040    0.0000 C   0  0
    2.2167  -12.1749    0.0000 C   0  0
    2.6834  -12.1749    0.0000 O   0  0
    5.9042  -12.6500    0.0000 O   0  0
  9 14  1  0
 11 13  2  0
  6  8  1  6
 10 11  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  8 15  1  0
  8 16  1  6
  6 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  2  0
 17 20  1  1
 17 21  1  6
 21 16  1  0
 21 22  2  0
  7 12  2  0
  7 23  1  0
 10 14  1  0
M  END
> <Source_Id>
C11866
LMPR0104170023

> <Synonyms>
2,3-Dehydro-gibberellin A9
 2,3-Didehydro-gibberellin A9
LMPR0104170023

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Dehydro-gibberellin A9

> <Canonical_Smiles>
C[C@]12C=CC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8756

> <Molecular_Formula>
C19H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.15181

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    4.9492  -11.8684    0.0000 C   0  0  2  0  0  0
    4.9561  -12.6496    0.0000 C   0  0  2  0  0  0
    4.2728  -11.4764    0.0000 C   0  0  2  0  0  0
    5.6323  -11.4799    0.0000 C   0  0
    5.6254  -12.2576    0.0000 C   0  0
    3.6008  -12.6530    0.0000 C   0  0  1  0  0  0
    5.6848  -13.0775    0.0000 C   0  0
    3.6008  -11.8684    0.0000 C   0  0  1  0  0  0
    4.2763  -10.6953    0.0000 C   0  0
    5.6323  -10.6987    0.0000 C   0  0  2  0  0  0
    6.3052  -11.0803    0.0000 C   0  0
    5.6814  -13.9324    0.0000 O   0  0
    7.0587  -10.8809    0.0000 C   0  0
    2.9417  -11.5107    0.0000 C   0  0
    3.6011  -11.1306    0.0000 O   0  0
    2.9417  -13.0446    0.0000 C   0  0  2  0  0  0
    2.2809  -11.8865    0.0000 C   0  0
    2.2809  -12.6535    0.0000 C   0  0  2  0  0  0
    2.9376  -13.8040    0.0000 C   0  0
    2.7292  -12.1749    0.0000 C   0  0
    3.1917  -12.1749    0.0000 O   0  0
    6.4125  -12.6500    0.0000 O   0  0
    1.6166  -13.0333    0.0000 O   0  0
    4.9833  -10.2750    0.0000 C   0  0
 11 13  2  0
  6  8  1  6
 10 11  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  8 14  1  0
  8 15  1  6
  6 16  1  0
 14 17  2  0
 16 18  1  0
 17 18  1  0
 16 19  1  1
 16 20  1  6
 20 15  1  0
 20 21  2  0
  7 12  2  0
  7 22  1  0
 18 23  1  1
  9 24  1  0
 24 10  1  0
M  END
> <Source_Id>
C11867
LMPR0104170024

> <Synonyms>
Gibberellin A7
LMPR0104170024

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A7

> <Canonical_Smiles>
C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8757

> <Molecular_Formula>
C19H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.146725

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    5.0450  -11.8309    0.0000 C   0  0  2  0  0  0
    5.0519  -12.6163    0.0000 C   0  0  2  0  0  0
    4.3645  -11.4348    0.0000 C   0  0  2  0  0  0
    5.7323  -11.4383    0.0000 C   0  0
    5.7254  -12.2201    0.0000 C   0  0
    3.6883  -12.6197    0.0000 C   0  0  1  0  0  0
    5.7848  -13.0442    0.0000 C   0  0
    3.6883  -11.8309    0.0000 C   0  0  1  0  0  0
    5.7323  -10.6529    0.0000 C   0  0  2  0  0  0
    6.4052  -11.0387    0.0000 C   0  0
    5.7814  -13.9033    0.0000 O   0  0
    7.1629  -10.8351    0.0000 C   0  0
    5.0458  -10.2584    0.0000 C   0  0
    3.0250  -11.4691    0.0000 C   0  0
    3.6886  -11.0890    0.0000 O   0  0
    3.0250  -13.0113    0.0000 C   0  0  2  0  0  0
    2.3642  -11.8490    0.0000 C   0  0  1  0  0  0
    2.3642  -12.6202    0.0000 C   0  0  2  0  0  0
    3.0209  -13.7749    0.0000 C   0  0
    2.8125  -12.1374    0.0000 C   0  0
    3.2792  -12.1374    0.0000 O   0  0
    6.5167  -12.6167    0.0000 O   0  0
    1.6958  -13.0000    0.0000 O   0  0
    1.7000  -11.4625    0.0000 O   0  0
    4.3583  -10.6083    0.0000 C   0  0
  6  8  1  6
  9 10  1  1
  9 13  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 14  1  0
  8 15  1  6
  6 16  1  0
 14 17  1  0
 16 18  1  0
 17 18  1  0
 16 19  1  1
 16 20  1  6
 20 15  1  0
 20 21  2  0
  7 11  2  0
  7 22  1  0
 18 23  1  1
 10 12  2  0
 17 24  1  1
  3 25  1  6
 25 13  1  0
M  END
> <Source_Id>
C11868
LMPR0104170025

> <Synonyms>
Gibberellin A34
LMPR0104170025

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A34

> <Canonical_Smiles>
C[C@]12[C@@H](O)[C@@H](O)C[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8758

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   -0.6341   -3.5684    0.0000 C   0  0  2  0  0  0
   -0.6272   -4.3413    0.0000 C   0  0  2  0  0  0
   -1.2979   -3.1806    0.0000 C   0  0  2  0  0  0
    0.0449   -3.1841    0.0000 C   0  0
    0.0380   -3.9534    0.0000 C   0  0
   -1.9616   -4.3447    0.0000 C   0  0  1  0  0  0
    0.0932   -4.7608    0.0000 C   0  0
   -1.9616   -3.5684    0.0000 C   0  0
   -1.2944   -2.4120    0.0000 C   0  0
    0.0449   -2.4154    0.0000 C   0  0  2  0  0  0
    0.7012   -2.7928    0.0000 C   0  0
   -2.6323   -4.7324    0.0000 C   0  0  1  0  0  0
    0.8240   -4.3344    0.0000 O   0  0
    0.0898   -5.6033    0.0000 O   0  0
   -2.6323   -3.1806    0.0000 C   0  0
   -0.6306   -2.0310    0.0000 C   0  0
    1.4464   -2.5975    0.0000 C   0  0
   -3.3038   -4.3447    0.0000 C   0  0  2  0  0  0
   -3.0277   -5.3928    0.0000 C   0  0
   -2.3264   -5.3637    0.0000 C   0  0
   -3.3038   -3.5684    0.0000 C   0  0
   -3.7930   -5.3893    0.0000 O   0  0
   -2.6392   -6.0642    0.0000 O   0  0
   -3.9792   -3.1750    0.0000 O   0  0
   -3.9792   -4.7292    0.0000 O   0  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 12 20  1  1
 15 21  1  0
 19 22  1  0
 19 23  2  0
  6  8  1  6
 10 11  1  1
 10 16  1  0
 18 21  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
 21 24  2  0
  1  5  1  1
 18 25  1  1
M  END
> <Source_Id>
C11869
LMPR0104170026

> <Synonyms>
Gibberellin A34-catabolite
LMPR0104170026

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A34-catabolite

> <Canonical_Smiles>
C[C@]1([C@@H](O)C(=O)C=C2[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8759

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   -0.6342   -3.7309    0.0000 C   0  0  2  0  0  0
   -0.6273   -4.5038    0.0000 C   0  0  2  0  0  0
   -1.2980   -3.3431    0.0000 C   0  0  2  0  0  0
    0.0448   -3.3466    0.0000 C   0  0
    0.0379   -4.1159    0.0000 C   0  0
   -1.9617   -4.5072    0.0000 C   0  0  1  0  0  0
    0.0931   -4.9233    0.0000 C   0  0
   -1.9617   -3.7309    0.0000 C   0  0
   -1.2945   -2.5745    0.0000 C   0  0
    0.0448   -2.5779    0.0000 C   0  0  2  0  0  0
    0.7011   -2.9553    0.0000 C   0  0
   -2.6324   -4.8949    0.0000 C   0  0  1  0  0  0
    0.8239   -4.4969    0.0000 O   0  0
    0.0897   -5.7658    0.0000 O   0  0
   -2.6324   -3.3431    0.0000 C   0  0
   -0.6307   -2.1935    0.0000 C   0  0
    1.4463   -2.7600    0.0000 C   0  0
   -3.3039   -4.5072    0.0000 C   0  0  2  0  0  0
   -3.0278   -5.5553    0.0000 C   0  0
   -2.3265   -5.5262    0.0000 C   0  0
   -3.3039   -3.7309    0.0000 C   0  0
   -3.7931   -5.5518    0.0000 O   0  0
   -2.6393   -6.2267    0.0000 O   0  0
    0.4250   -1.9083    0.0000 O   0  0
   -3.9792   -3.3375    0.0000 O   0  0
   -3.9792   -4.8917    0.0000 O   0  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
  9 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  6
 12 20  1  1
 15 21  1  0
 19 22  1  0
 19 23  2  0
  6  8  1  6
 10 11  1  1
 10 16  1  0
 18 21  1  0
  1  2  1  0
 10 24  1  0
 21 25  2  0
  1  3  1  0
 18 26  1  1
M  END
> <Source_Id>
C11870
LMPR0104170027

> <Synonyms>
Gibberellin A8-catabolite
LMPR0104170027

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A8-catabolite

> <Canonical_Smiles>
C[C@]1([C@@H](O)C(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
8760

> <Molecular_Formula>
C19H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.136555

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   -0.4550   -3.7767    0.0000 C   0  0  2  0  0  0
   -0.4481   -4.5621    0.0000 C   0  0  2  0  0  0
   -1.1355   -3.3806    0.0000 C   0  0  2  0  0  0
    0.2323   -3.3841    0.0000 C   0  0
    0.2254   -4.1659    0.0000 C   0  0
   -1.8117   -4.5655    0.0000 C   0  0  1  0  0  0
    0.2848   -4.9900    0.0000 C   0  0
   -1.8117   -3.7767    0.0000 C   0  0  1  0  0  0
    0.2323   -2.5987    0.0000 C   0  0  2  0  0  0
    0.9052   -2.9845    0.0000 C   0  0
    0.2814   -5.8491    0.0000 O   0  0
    1.6629   -2.7809    0.0000 C   0  0
   -0.4542   -2.2042    0.0000 C   0  0
   -2.4750   -3.4149    0.0000 C   0  0
   -1.8114   -3.0348    0.0000 O   0  0
   -2.4750   -4.9571    0.0000 C   0  0  2  0  0  0
   -3.1358   -3.7948    0.0000 C   0  0
   -3.1358   -4.5660    0.0000 C   0  0
   -2.4791   -5.7207    0.0000 C   0  0
   -2.6875   -4.0832    0.0000 C   0  0
   -2.2208   -4.0832    0.0000 O   0  0
    1.0167   -4.5625    0.0000 O   0  0
   -1.1417   -2.5541    0.0000 C   0  0
    0.6167   -1.9208    0.0000 O   0  0
  6  8  1  6
  9 10  1  1
  9 13  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  8 14  1  0
  8 15  1  6
  6 16  1  0
 14 17  1  0
 16 18  1  0
 17 18  2  0
 16 19  1  1
 16 20  1  6
 20 15  1  0
 20 21  2  0
  7 11  2  0
  7 22  1  0
 10 12  2  0
  3 23  1  6
 23 13  1  0
  9 24  1  0
M  END
> <Source_Id>
C11871
LMPR0104170028

> <Synonyms>
Gibberellin A5
LMPR0104170028

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A5

> <Canonical_Smiles>
C[C@]12C=CC[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
8761

> <Molecular_Formula>
C19H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.146725

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    1.9969   -8.0203    0.0000 C   0  0  1  0  0  0
    1.3086   -7.6176    0.0000 C   0  0  2  0  0  0
    1.9969   -8.8189    0.0000 C   0  0
    2.6927   -7.6279    0.0000 C   0  0
    0.6135   -8.0134    0.0000 C   0  0  1  0  0  0
    1.3155   -6.8190    0.0000 C   0  0
    1.3052   -9.2147    0.0000 C   0  0
    2.6996   -6.8293    0.0000 C   0  0  1  0  0  0
    0.6135   -8.8120    0.0000 C   0  0  2  0  0  0
   -0.0754   -7.6141    0.0000 C   0  0
    0.6066   -7.2149    0.0000 C   0  0
    2.0072   -6.4266    0.0000 C   0  0
   -0.0823   -9.2147    0.0000 C   0  0  2  0  0  0
   -0.7740   -8.0134    0.0000 C   0  0
   -0.7740   -8.8120    0.0000 C   0  0
   -0.4850   -9.9037    0.0000 C   0  0
    2.7042   -8.4250    0.0000 C   0  0
    3.4000   -7.2375    0.0000 C   0  0
    4.1897   -7.0323    0.0000 C   0  0
    0.1292  -10.0042    0.0000 C   0  0
    0.8806  -10.3916    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  1
  9  7  1  6
  8 12  1  0
 14 15  1  0
  1 17  1  1
  1  2  1  0
  8 18  1  1
 17 18  1  0
  1  3  1  0
 18 19  2  0
  1  4  1  0
  2  5  1  0
 13 20  1  6
  2  6  1  6
 20 21  1  0
M  END
> <Source_Id>
C11872

> <Synonyms>
Kaur-16-en-18-ol
 (-)-Kaur-16-en-18-ol
 Kaurenol
 ent-Kaur-16-en-19-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaur-16-en-18-ol

> <Canonical_Smiles>
C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4

> <MMDid>
8762

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    1.9969   -8.0203    0.0000 C   0  0  1  0  0  0
    1.3086   -7.6176    0.0000 C   0  0  2  0  0  0
    1.9969   -8.8189    0.0000 C   0  0
    2.6927   -7.6279    0.0000 C   0  0
    0.6135   -8.0134    0.0000 C   0  0  1  0  0  0
    1.3155   -6.8190    0.0000 C   0  0
    1.3052   -9.2147    0.0000 C   0  0
    2.6996   -6.8293    0.0000 C   0  0  1  0  0  0
    0.6135   -8.8120    0.0000 C   0  0  2  0  0  0
   -0.0754   -7.6141    0.0000 C   0  0
    0.6066   -7.2149    0.0000 C   0  0
    2.0072   -6.4266    0.0000 C   0  0
   -0.0823   -9.2147    0.0000 C   0  0  2  0  0  0
   -0.7740   -8.0134    0.0000 C   0  0
   -0.7740   -8.8120    0.0000 C   0  0
   -0.4850   -9.9037    0.0000 C   0  0
    2.7042   -8.4250    0.0000 C   0  0
    3.4000   -7.2375    0.0000 C   0  0
    4.1897   -7.0323    0.0000 C   0  0
    0.1292  -10.0042    0.0000 C   0  0
    0.8806  -10.3916    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  1
  9  7  1  6
  8 12  1  0
 14 15  1  0
  1 17  1  1
  1  2  1  0
  8 18  1  1
 17 18  1  0
  1  3  1  0
 18 19  2  0
  1  4  1  0
  2  5  1  0
 13 20  1  6
  2  6  1  6
 20 21  2  0
M  END
> <Source_Id>
C11873

> <Synonyms>
Kaur-16-en-18-al
 (-)-Kaur-16-en-18-al
 4alpha-Kaur-16-en-18-al
 Kaurenal
 ent-Kaurenal
 ent-Kaur-16-en-19-al

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaur-16-en-18-al

> <Canonical_Smiles>
C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)CC4=C)C=O

> <MMDid>
8763

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    1.9969   -8.0203    0.0000 C   0  0  1  0  0  0
    1.3086   -7.6176    0.0000 C   0  0  2  0  0  0
    1.9969   -8.8189    0.0000 C   0  0
    2.6927   -7.6279    0.0000 C   0  0
    0.6135   -8.0134    0.0000 C   0  0  1  0  0  0
    1.3155   -6.8190    0.0000 C   0  0
    1.3052   -9.2147    0.0000 C   0  0
    2.6996   -6.8293    0.0000 C   0  0  1  0  0  0
    0.6135   -8.8120    0.0000 C   0  0  2  0  0  0
   -0.0754   -7.6141    0.0000 C   0  0
    0.6066   -7.2149    0.0000 C   0  0
    2.0072   -6.4266    0.0000 C   0  0
   -0.0823   -9.2147    0.0000 C   0  0  2  0  0  0
   -0.7740   -8.0134    0.0000 C   0  0
   -0.7740   -8.8120    0.0000 C   0  0
   -0.4850   -9.9037    0.0000 C   0  0
    2.7042   -8.4250    0.0000 C   0  0
    3.4000   -7.2375    0.0000 C   0  0
    4.1897   -7.0323    0.0000 C   0  0
    0.1292  -10.0042    0.0000 C   0  0
    0.8806  -10.3916    0.0000 O   0  0
   -0.2833  -10.7083    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  1
  9  7  1  6
  8 12  1  0
 14 15  1  0
  1 17  1  1
  1  2  1  0
  8 18  1  1
 17 18  1  0
  1  3  1  0
 18 19  2  0
  1  4  1  0
  2  5  1  0
 13 20  1  6
  2  6  1  6
 20 21  2  0
 20 22  1  0
M  END
> <Source_Id>
C11874

> <Synonyms>
Kaur-16-en-18-oic acid
 (-)-Kaur-16-en-19-oic acid
 Kaurenic acid
 Kaurenoic acid
 ent-Kaur-16(17)-en-19-oic acid
 ent-Kaurenoic acid
 ent-Kaur-16-en-19-oic acid
 ent-Kaur-16-en-19-oate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaur-16-en-18-oic acid

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
8764

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
    1.9969   -8.0203    0.0000 C   0  0  1  0  0  0
    1.3086   -7.6176    0.0000 C   0  0  2  0  0  0
    1.9969   -8.8189    0.0000 C   0  0  2  0  0  0
    2.6927   -7.6279    0.0000 C   0  0
    0.6135   -8.0134    0.0000 C   0  0  1  0  0  0
    1.3155   -6.8190    0.0000 C   0  0
    1.3052   -9.2147    0.0000 C   0  0
    2.6996   -6.8293    0.0000 C   0  0  1  0  0  0
    0.6135   -8.8120    0.0000 C   0  0  2  0  0  0
   -0.0754   -7.6141    0.0000 C   0  0
    0.6066   -7.2149    0.0000 C   0  0
    2.0072   -6.4266    0.0000 C   0  0
   -0.0823   -9.2147    0.0000 C   0  0  2  0  0  0
   -0.7740   -8.0134    0.0000 C   0  0
   -0.7740   -8.8120    0.0000 C   0  0
   -0.4850   -9.9037    0.0000 C   0  0
    2.7042   -8.4250    0.0000 C   0  0
    3.4000   -7.2375    0.0000 C   0  0
    4.1897   -7.0323    0.0000 C   0  0
    0.1292  -10.0042    0.0000 C   0  0
    0.8806  -10.3916    0.0000 O   0  0
   -0.2833  -10.7083    0.0000 O   0  0
    2.6833   -9.2125    0.0000 O   0  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  1
  9  7  1  6
  8 12  1  0
 14 15  1  0
  1 17  1  1
  1  2  1  0
  8 18  1  1
 17 18  1  0
  1  3  1  0
 18 19  2  0
  1  4  1  0
  2  5  1  0
 13 20  1  6
  2  6  1  6
 20 21  2  0
 20 22  1  0
  3  7  1  0
  3 23  1  1
M  END
> <Source_Id>
C11875

> <Synonyms>
ent-7alpha-Hydroxykaur-16-en-19-oic acid
 (-)-Kaur-16-en-7beta-ol-19-oic acid
 ent-7alpha-Hydroxykaur-16-en-19-oate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-7alpha-Hydroxykaur-16-en-19-oic acid

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
8765

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
    1.9969   -8.0203    0.0000 C   0  0  1  0  0  0
    1.3086   -7.6176    0.0000 C   0  0  2  0  0  0
    1.9969   -8.8189    0.0000 C   0  0  2  0  0  0
    2.6927   -7.6279    0.0000 C   0  0
    0.6135   -8.0134    0.0000 C   0  0  1  0  0  0
    1.3155   -6.8190    0.0000 C   0  0
    1.3052   -9.2147    0.0000 C   0  0  2  0  0  0
    2.6996   -6.8293    0.0000 C   0  0  1  0  0  0
    0.6135   -8.8120    0.0000 C   0  0  2  0  0  0
   -0.0754   -7.6141    0.0000 C   0  0
    0.6066   -7.2149    0.0000 C   0  0
    2.0072   -6.4266    0.0000 C   0  0
   -0.0823   -9.2147    0.0000 C   0  0  2  0  0  0
   -0.7740   -8.0134    0.0000 C   0  0
   -0.7740   -8.8120    0.0000 C   0  0
   -0.4850   -9.9037    0.0000 C   0  0
    2.7042   -8.4250    0.0000 C   0  0
    3.4000   -7.2375    0.0000 C   0  0
    4.1897   -7.0323    0.0000 C   0  0
    0.1292  -10.0042    0.0000 C   0  0
    0.8806  -10.3916    0.0000 O   0  0
   -0.2833  -10.7083    0.0000 O   0  0
    2.6833   -9.2125    0.0000 O   0  0
    1.3000  -10.0083    0.0000 O   0  0
  9  5  1  6
  5 10  1  0
  5 11  1  6
  6 12  1  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  1
  7  9  1  0
  8 12  1  0
 14 15  1  0
  1 17  1  1
  1  2  1  0
  8 18  1  1
 17 18  1  0
  1  3  1  0
 18 19  2  0
  1  4  1  0
  2  5  1  0
 13 20  1  6
  2  6  1  6
 20 21  2  0
 20 22  1  0
  3  7  1  0
  3 23  1  1
  4  8  1  0
  7 24  1  1
M  END
> <Source_Id>
C11876

> <Synonyms>
6beta,7beta-Dihydroxykaurenoic acid
 ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,7beta-Dihydroxykaurenoic acid

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(=O)O

> <MMDid>
8766

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    0.4269   -2.4807    0.0000 C   0  0  1  0  0  0
   -1.5583   -2.4792    0.0000 C   0  0
   -0.5543   -1.9120    0.0000 C   0  0
   -1.5582   -3.6147    0.0000 C   0  0  2  0  0  0
   -1.5654   -5.9173    0.0000 C   0  0
   -0.5667   -5.3334    0.0000 C   0  0
   -2.5542   -5.3352    0.0000 C   0  0  2  0  0  0
   -2.5342   -4.1875    0.0000 C   0  0  2  0  0  0
   -3.5190   -3.6051    0.0000 C   0  0
   -4.5196   -4.1621    0.0000 C   0  0
   -4.5353   -5.3098    0.0000 C   0  0
   -3.5506   -5.8963    0.0000 C   0  0
   -4.3583   -6.6917    0.0000 C   0  0
   -2.5458   -3.0500    0.0000 C   0  0
   -2.9917   -6.8709    0.0000 C   0  0
    0.4125   -3.6125    0.0000 C   0  0
   -0.5667   -4.1750    0.0000 C   0  0
    1.5583   -2.4792    0.0000 C   0  0
    0.7083   -1.3834    0.0000 C   0  0
    2.3500   -3.2750    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  8  4  1  0
  4 17  1  0
 17  6  1  0
 12 13  1  0
  3  2  1  0
  8 14  1  1
 12 15  1  0
  4  2  1  1
  1 16  1  0
  7  5  1  1
 16 17  2  0
  1  3  1  0
  1 18  1  6
  5  6  1  0
  1 19  1  1
  7  8  1  0
 18 20  2  0
  8  9  1  0
M  END
> <Source_Id>
C11877
LMPR0104080001

> <Synonyms>
(+)-Sandaracopimaradiene
LMPR0104080001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Sandaracopimaradiene

> <Canonical_Smiles>
CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(C=C)C=C3CC[C@@H]12

> <MMDid>
8767

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.3731   -3.5015    0.0000 C   0  0
   -1.3000   -3.5000    0.0000 C   0  0
   -0.8292   -3.2369    0.0000 C   0  0
   -1.2999   -4.0314    0.0000 C   0  0  2  0  0  0
   -1.3028   -5.1048    0.0000 C   0  0
   -0.8375   -4.8333    0.0000 C   0  0
    0.0834   -3.2333    0.0000 C   0  0
   -1.7625   -4.8351    0.0000 C   0  0  2  0  0  0
   -1.7550   -4.2999    0.0000 C   0  0  2  0  0  0
   -2.2148   -4.0259    0.0000 C   0  0
   -2.6820   -4.2871    0.0000 C   0  0
   -2.6895   -4.8223    0.0000 C   0  0
   -2.2297   -5.0963    0.0000 C   0  0
   -2.6083   -5.4667    0.0000 C   0  0
   -1.7625   -3.7667    0.0000 C   0  0
   -1.9708   -5.5500    0.0000 C   0  0
   -0.3791   -4.0292    0.0000 C   0  0
   -0.8375   -4.2917    0.0000 C   0  0
    0.0792   -2.7042    0.0000 C   0  0
    0.5375   -3.4958    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  9  4  1  0
  4 18  1  0
  3  2  1  0
 13 14  1  0
  1  7  1  0
  9 15  1  1
 13 16  1  0
  4  2  1  1
  1 17  2  0
  8  5  1  1
 17 18  1  0
  1  3  1  0
  7 19  1  0
  5  6  1  0
  7 20  1  0
 18  6  2  0
M  END
> <Source_Id>
C11878
LMPR0104050002

> <Synonyms>
(-)-Abietadiene
 Abietadiene
LMPR0104050002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Abietadiene

> <Canonical_Smiles>
CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1

> <MMDid>
8768

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.3732   -3.5056    0.0000 C   0  0
   -1.3000   -3.5041    0.0000 C   0  0
   -0.8293   -3.2411    0.0000 C   0  0
   -1.2999   -4.0355    0.0000 C   0  0  2  0  0  0
   -1.3029   -5.1089    0.0000 C   0  0
   -0.8375   -4.8375    0.0000 C   0  0
    0.0833   -3.2375    0.0000 C   0  0
   -1.7625   -4.8393    0.0000 C   0  0  2  0  0  0
   -1.7551   -4.3041    0.0000 C   0  0  2  0  0  0
   -2.2149   -4.0300    0.0000 C   0  0
   -2.6821   -4.2912    0.0000 C   0  0
   -2.6895   -4.8264    0.0000 C   0  0
   -2.2297   -5.1004    0.0000 C   0  0
   -2.6084   -5.4708    0.0000 C   0  0
   -1.7625   -3.7708    0.0000 C   0  0
   -1.9709   -5.5541    0.0000 C   0  0
   -0.3792   -4.0333    0.0000 C   0  0
   -0.8375   -4.2958    0.0000 C   0  0
    0.0791   -2.7083    0.0000 C   0  0
    0.5375   -3.5000    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  9  4  1  0
  4 18  1  0
  3  2  1  0
 13 14  1  0
  1  7  1  0
  9 15  1  1
 13 16  1  0
  4  2  1  1
  1 17  1  0
  8  5  1  1
 17 18  2  0
  1  3  2  0
  7 19  1  0
  5  6  1  0
  7 20  1  0
 18  6  1  0
M  END
> <Source_Id>
C11879

> <Synonyms>
Levopimaradiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levopimaradiene

> <Canonical_Smiles>
CC(C)C1=CC[C@H]2C(=C1)CC[C@H]3C(C)(C)CCC[C@]23C

> <MMDid>
8769

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   -0.3731   -3.5056    0.0000 C   0  0
   -1.3000   -3.5041    0.0000 C   0  0
   -0.8293   -3.2411    0.0000 C   0  0
   -0.8319   -4.3017    0.0000 C   0  0
   -1.2999   -4.0355    0.0000 C   0  0  1  0  0  0
   -1.3029   -5.1089    0.0000 C   0  0
   -0.8375   -4.8375    0.0000 C   0  0
    0.0833   -3.2375    0.0000 C   0  0
   -1.7625   -4.8393    0.0000 C   0  0  2  0  0  0
   -1.7551   -4.3041    0.0000 C   0  0  2  0  0  0
   -2.2149   -4.0300    0.0000 C   0  0
   -2.6821   -4.2912    0.0000 C   0  0
   -2.6895   -4.8264    0.0000 C   0  0
   -2.2297   -5.1004    0.0000 C   0  0
   -2.6083   -5.4708    0.0000 C   0  0
   -1.7625   -3.7708    0.0000 C   0  0
   -1.9708   -5.5541    0.0000 C   0  0
   -0.3792   -4.0333    0.0000 C   0  0
    0.0792   -2.7083    0.0000 C   0  0
    0.5375   -3.5000    0.0000 C   0  0
  4  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10  5  1  0
  5  4  1  0
 14 15  1  0
  1  8  2  0
 10 16  1  1
  5  2  1  1
 14 17  1  0
  1  3  1  0
  1 18  1  0
 18  4  2  0
  9  6  1  1
  8 19  1  0
  3  2  1  0
  8 20  1  0
  6  7  1  0
M  END
> <Source_Id>
C11880
LMPR0104050003

> <Synonyms>
Neoabietadiene
LMPR0104050003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neoabietadiene

> <Canonical_Smiles>
CC(=C1CC[C@H]2C(=C1)CC[C@H]3C(C)(C)CCC[C@]23C)C

> <MMDid>
8770

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   10.3143  -17.9805    0.0000 C   0  0
    8.8708  -17.9790    0.0000 C   0  0
    9.5999  -17.5702    0.0000 C   0  0
    8.8709  -18.8063    0.0000 C   0  0
    8.8638  -20.4838    0.0000 C   0  0
    9.5917  -20.0583    0.0000 C   0  0
   11.0250  -17.5666    0.0000 C   0  0
    8.1500  -20.0601    0.0000 C   0  0  2  0  0  0
    8.1574  -19.2249    0.0000 C   0  0  2  0  0  0
    7.4434  -18.8008    0.0000 C   0  0
    6.7137  -19.2078    0.0000 C   0  0
    6.7022  -20.0430    0.0000 C   0  0
    7.4203  -20.4712    0.0000 C   0  0
    6.8291  -21.0457    0.0000 C   0  0
    8.1500  -18.3957    0.0000 C   0  0
    7.8208  -21.1749    0.0000 C   0  0
   10.3041  -18.8041    0.0000 C   0  0
    9.5917  -19.2124    0.0000 C   0  0
   11.0166  -16.7374    0.0000 C   0  0
   11.7333  -17.9749    0.0000 C   0  0
 18  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  9  4  1  0
  4 18  2  0
  3  2  1  0
 13 14  1  0
  1  7  1  0
  9 15  1  1
 13 16  1  0
  4  2  1  0
  1 17  2  0
  8  5  1  1
 17 18  1  0
  1  3  1  0
  7 19  1  0
  5  6  1  0
  7 20  1  0
M  END
> <Source_Id>
C11881

> <Synonyms>
Palustradiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Palustradiene

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)[C@@]3(C)CCCC(C)(C)[C@@H]3CC2

> <MMDid>
8771

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    7.1495  -26.8254    0.0000 C   0  0  1  0  0  0
    6.9328  -27.6204    0.0000 C   0  0
    7.3565  -27.6204    0.0000 C   0  0
    6.1344  -27.8302    0.0000 O   0  0
   10.0269  -24.3514    0.0000 C   0  0
    8.5917  -24.3458    0.0000 C   0  0
    9.3207  -23.9411    0.0000 C   0  0
    8.5918  -25.1730    0.0000 C   0  0  2  0  0  0
    8.5846  -26.8381    0.0000 C   0  0
    9.3083  -26.4208    0.0000 C   0  0
   10.7375  -23.9375    0.0000 C   0  0
    7.8750  -26.4226    0.0000 C   0  0  2  0  0  0
    7.8866  -25.5916    0.0000 C   0  0  2  0  0  0
    7.1726  -25.1633    0.0000 C   0  0
    6.4471  -25.5704    0.0000 C   0  0
    6.4355  -26.4014    0.0000 C   0  0
    7.8750  -24.7625    0.0000 C   0  0
   10.0208  -25.1666    0.0000 C   0  0
    9.3083  -25.5750    0.0000 C   0  0
   10.7334  -23.1125    0.0000 C   0  0
   11.4458  -24.3417    0.0000 C   0  0
  2  4  1  0
  1  2  1  6
  1  3  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1 12  1  0
 13  8  1  0
  8 19  1  0
  7  6  1  0
  5 11  1  0
 13 17  1  1
  5 18  2  0
  8  6  1  1
 18 19  1  0
 12  9  1  1
 11 20  1  0
  5  7  1  0
 11 21  1  0
  9 10  1  0
 19 10  2  0
 12 13  1  0
M  END
> <Source_Id>
C11882

> <Synonyms>
Abietinol
 Abietol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abietinol

> <Canonical_Smiles>
CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1

> <MMDid>
8772

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -2.0255  -27.1796    0.0000 C   0  0  1  0  0  0
   -2.2422  -27.9746    0.0000 C   0  0
   -1.8185  -27.9746    0.0000 C   0  0
   -3.0406  -28.1844    0.0000 O   0  0
    0.8519  -24.7056    0.0000 C   0  0
   -0.5833  -24.6999    0.0000 C   0  0
    0.1457  -24.2953    0.0000 C   0  0
   -0.5832  -25.5272    0.0000 C   0  0  2  0  0  0
   -0.5904  -27.1922    0.0000 C   0  0
    0.1333  -26.7750    0.0000 C   0  0
    1.5625  -24.2917    0.0000 C   0  0
   -1.3000  -26.7768    0.0000 C   0  0  2  0  0  0
   -1.2884  -25.9458    0.0000 C   0  0  2  0  0  0
   -2.0024  -25.5175    0.0000 C   0  0
   -2.7279  -25.9245    0.0000 C   0  0
   -2.7395  -26.7556    0.0000 C   0  0
   -1.3000  -25.1166    0.0000 C   0  0
    0.8458  -25.5208    0.0000 C   0  0
    0.1333  -25.9291    0.0000 C   0  0
    1.5584  -23.4666    0.0000 C   0  0
    2.2708  -24.6958    0.0000 C   0  0
  2  4  1  0
  1  2  1  6
  1  3  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1 12  1  0
 13  8  1  0
  8 19  1  0
  7  6  1  0
  5 11  1  0
 13 17  1  1
  5 18  1  0
  8  6  1  1
 18 19  2  0
 12  9  1  1
 11 20  1  0
  5  7  2  0
 11 21  1  0
  9 10  1  0
 19 10  1  0
 12 13  1  0
M  END
> <Source_Id>
C11883

> <Synonyms>
Levopimarinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levopimarinol

> <Canonical_Smiles>
CC(C)C1=CC[C@H]2C(=C1)CC[C@H]3[C@](C)(CO)CCC[C@]23C

> <MMDid>
8773

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   10.8203  -19.9754    0.0000 C   0  0  1  0  0  0
   10.6036  -20.7704    0.0000 C   0  0
   11.0273  -20.7704    0.0000 C   0  0
    9.8052  -20.9802    0.0000 O   0  0
   13.6977  -17.5014    0.0000 C   0  0
   12.2625  -17.4958    0.0000 C   0  0
   12.9915  -17.0911    0.0000 C   0  0
   12.2626  -18.3230    0.0000 C   0  0  2  0  0  0
   12.2554  -19.9881    0.0000 C   0  0
   12.9792  -19.5708    0.0000 C   0  0
   14.4083  -17.0875    0.0000 C   0  0
   11.5458  -19.5726    0.0000 C   0  0  2  0  0  0
   11.5574  -18.7416    0.0000 C   0  0  2  0  0  0
   10.8434  -18.3133    0.0000 C   0  0
   10.1179  -18.7204    0.0000 C   0  0
   10.1063  -19.5514    0.0000 C   0  0
   11.5458  -17.9125    0.0000 C   0  0
   13.6916  -18.3166    0.0000 C   0  0
   12.9792  -18.7250    0.0000 C   0  0
   14.4042  -16.2625    0.0000 C   0  0
   15.1167  -17.4917    0.0000 C   0  0
  2  4  1  0
  1  2  1  6
  1  3  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1 12  1  0
 13  8  1  0
  8 19  1  0
  7  6  1  0
  5 11  2  0
 13 17  1  1
  5 18  1  0
  8  6  1  1
 18 19  2  0
 12  9  1  1
 11 20  1  0
  5  7  1  0
 11 21  1  0
  9 10  1  0
 19 10  1  0
 12 13  1  0
M  END
> <Source_Id>
C11884

> <Synonyms>
Neoabietinol
 Neoabietol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoabietinol

> <Canonical_Smiles>
CC(=C1CC[C@H]2C(=C1)CC[C@H]3[C@](C)(CO)CCC[C@]23C)C

> <MMDid>
8774

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -1.5880  -19.9754    0.0000 C   0  0  1  0  0  0
   -1.8047  -20.7704    0.0000 C   0  0
   -1.3810  -20.7704    0.0000 C   0  0
   -2.6031  -20.9802    0.0000 O   0  0
    1.2894  -17.5014    0.0000 C   0  0
   -0.1458  -17.4958    0.0000 C   0  0
    0.5832  -17.0911    0.0000 C   0  0
   -0.1457  -18.3230    0.0000 C   0  0  2  0  0  0
   -0.1529  -19.9881    0.0000 C   0  0
    0.5708  -19.5708    0.0000 C   0  0
    2.0000  -17.0875    0.0000 C   0  0
   -0.8625  -19.5726    0.0000 C   0  0  2  0  0  0
   -0.8509  -18.7416    0.0000 C   0  0  2  0  0  0
   -1.5649  -18.3133    0.0000 C   0  0
   -2.2904  -18.7204    0.0000 C   0  0
   -2.3020  -19.5514    0.0000 C   0  0
   -0.8625  -17.9125    0.0000 C   0  0
    1.2833  -18.3166    0.0000 C   0  0
    0.5708  -18.7250    0.0000 C   0  0
    1.9959  -16.2625    0.0000 C   0  0
    2.7083  -17.4917    0.0000 C   0  0
  2  4  2  0
  1  2  1  6
  1  3  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1 12  1  0
 13  8  1  0
  8 19  1  0
  7  6  1  0
  5 11  2  0
 13 17  1  1
  5 18  1  0
  8  6  1  1
 18 19  2  0
 12  9  1  1
 11 20  1  0
  5  7  1  0
 11 21  1  0
  9 10  1  0
 19 10  1  0
 12 13  1  0
M  END
> <Source_Id>
C11885

> <Synonyms>
Neoabietal
 Neoabietinal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neoabietal

> <Canonical_Smiles>
CC(=C1CC[C@H]2C(=C1)CC[C@H]3[C@@](C)(CCC[C@]23C)C=O)C

> <MMDid>
8775

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   11.1411  -12.0921    0.0000 C   0  0  1  0  0  0
   10.9245  -12.8871    0.0000 C   0  0
   11.3482  -12.8871    0.0000 C   0  0
   10.1260  -13.0969    0.0000 O   0  0
   14.0186   -9.6181    0.0000 C   0  0
   12.5833   -9.6124    0.0000 C   0  0
   13.3124   -9.2078    0.0000 C   0  0
   12.5834  -10.4397    0.0000 C   0  0  2  0  0  0
   12.5763  -12.1047    0.0000 C   0  0
   13.3000  -11.6875    0.0000 C   0  0
   14.7291   -9.2042    0.0000 C   0  0
   11.8667  -11.6893    0.0000 C   0  0  2  0  0  0
   11.8782  -10.8583    0.0000 C   0  0  2  0  0  0
   11.1643  -10.4300    0.0000 C   0  0
   10.4387  -10.8370    0.0000 C   0  0
   10.4272  -11.6681    0.0000 C   0  0
   11.8667  -10.0291    0.0000 C   0  0
   14.0125  -10.4333    0.0000 C   0  0
   13.3000  -10.8416    0.0000 C   0  0
   14.7250   -8.3791    0.0000 C   0  0
   15.4375   -9.6083    0.0000 C   0  0
  2  4  2  0
  1  2  1  6
  1  3  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1 12  1  0
 13  8  1  0
  8 19  1  0
  7  6  1  0
  5 11  1  0
 13 17  1  1
  5 18  1  0
  8  6  1  1
 18 19  2  0
 12  9  1  1
 11 20  1  0
  5  7  2  0
 11 21  1  0
  9 10  1  0
 19 10  1  0
 12 13  1  0
M  END
> <Source_Id>
C11886

> <Synonyms>
Levopimarinal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Levopimarinal

> <Canonical_Smiles>
CC(C)C1=CC[C@H]2C(=C1)CC[C@H]3[C@@](C)(CCC[C@]23C)C=O

> <MMDid>
8776

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   -0.7130  -11.1379    0.0000 C   0  0  1  0  0  0
   -0.9297  -11.9329    0.0000 C   0  0
   -0.5060  -11.9329    0.0000 C   0  0
   -1.7281  -12.1427    0.0000 O   0  0
    2.1644   -8.6639    0.0000 C   0  0
    0.7292   -8.6583    0.0000 C   0  0
    1.4540   -8.2536    0.0000 C   0  0
    0.7293   -9.4855    0.0000 C   0  0  2  0  0  0
    0.7221  -11.1506    0.0000 C   0  0
    1.4458  -10.7333    0.0000 C   0  0
    2.8750   -8.2500    0.0000 C   0  0
    0.0125  -10.7351    0.0000 C   0  0  2  0  0  0
    0.0199   -9.9041    0.0000 C   0  0  2  0  0  0
   -0.6899   -9.4758    0.0000 C   0  0
   -1.4154   -9.8829    0.0000 C   0  0
   -1.4270  -10.7139    0.0000 C   0  0
    0.0125   -9.0750    0.0000 C   0  0
    2.1583   -9.4791    0.0000 C   0  0
    1.4458   -9.8875    0.0000 C   0  0
    2.8709   -7.4250    0.0000 C   0  0
    3.5792   -8.6542    0.0000 C   0  0
  2  4  2  0
  1  2  1  6
  1  3  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
  1 12  1  0
 13  8  1  0
  8 19  1  0
  7  6  1  0
  5 11  1  0
 13 17  1  1
  5 18  2  0
  8  6  1  1
 18 19  1  0
 12  9  1  1
 11 20  1  0
  5  7  1  0
 11 21  1  0
  9 10  1  0
 19 10  2  0
 12 13  1  0
M  END
> <Source_Id>
C11887

> <Synonyms>
Abietal
 Abietaldehyde
 Abietinal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abietal

> <Canonical_Smiles>
CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)C=O

> <MMDid>
8777

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    8.2411   -1.7588    0.0000 C   0  0  1  0  0  0
    8.0245   -2.5538    0.0000 C   0  0
    8.4482   -2.5538    0.0000 C   0  0
    8.6021   -3.1390    0.0000 O   0  0
    7.2219   -2.7678    0.0000 O   0  0
   11.1351    0.7277    0.0000 C   0  0
    9.6917    0.7292    0.0000 C   0  0
   10.4249    1.1423    0.0000 C   0  0
    9.6918   -0.0981    0.0000 C   0  0  2  0  0  0
    9.6846   -1.7715    0.0000 C   0  0
   10.4125   -1.3458    0.0000 C   0  0
   11.8458    1.1459    0.0000 C   0  0
    8.9708   -1.3518    0.0000 C   0  0  2  0  0  0
    8.9824   -0.5166    0.0000 C   0  0  2  0  0  0
    8.2643   -0.0884    0.0000 C   0  0
    7.5346   -0.4954    0.0000 C   0  0
    7.5230   -1.3306    0.0000 C   0  0
    8.9708    0.3125    0.0000 C   0  0
   11.1250   -0.0959    0.0000 C   0  0
   10.4125   -0.5042    0.0000 C   0  0
   11.8416    1.9708    0.0000 C   0  0
   12.5583    0.7375    0.0000 C   0  0
  2  5  2  0
  1  2  1  6
  1  3  1  1
  2  4  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
  1 13  1  0
 14  9  1  0
  9 20  1  0
  8  7  1  0
  6 12  1  0
 14 18  1  1
  6 19  1  0
  9  7  1  1
 19 20  2  0
 13 10  1  1
 12 21  1  0
  6  8  2  0
 12 22  1  0
 10 11  1  0
 20 11  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C11888

> <Synonyms>
L-Pimaric acid
 Levopimaric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Pimaric acid

> <Canonical_Smiles>
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O

> <MMDid>
8778

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   -1.5672   -1.6671    0.0000 C   0  0  1  0  0  0
   -1.7839   -2.4622    0.0000 C   0  0
   -1.3602   -2.4622    0.0000 C   0  0
   -1.2063   -3.0473    0.0000 O   0  0
   -2.5865   -2.6761    0.0000 O   0  0
    1.3268    0.8193    0.0000 C   0  0
   -0.1167    0.8208    0.0000 C   0  0
    0.6165    1.2339    0.0000 C   0  0
   -0.1166   -0.0064    0.0000 C   0  0  2  0  0  0
   -0.1237   -1.6798    0.0000 C   0  0
    0.6042   -1.2541    0.0000 C   0  0
    2.0375    1.2375    0.0000 C   0  0
   -0.8375   -1.2601    0.0000 C   0  0  2  0  0  0
   -0.8259   -0.4249    0.0000 C   0  0  2  0  0  0
   -1.5441    0.0033    0.0000 C   0  0
   -2.2738   -0.4038    0.0000 C   0  0
   -2.2853   -1.2390    0.0000 C   0  0
   -0.8375    0.4041    0.0000 C   0  0
    1.3166   -0.0042    0.0000 C   0  0
    0.6042   -0.4125    0.0000 C   0  0
    2.0333    2.0625    0.0000 C   0  0
    2.7500    0.8292    0.0000 C   0  0
  2  5  2  0
  1  2  1  6
  1  3  1  1
  2  4  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
  1 13  1  0
 14  9  1  0
  9 20  1  0
  8  7  1  0
  6 12  2  0
 14 18  1  1
  6 19  1  0
  9  7  1  1
 19 20  2  0
 13 10  1  1
 12 21  1  0
  6  8  1  0
 12 22  1  0
 10 11  1  0
 20 11  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C11889
LMPR0104050004

> <Synonyms>
Neoabietic acid
LMPR0104050004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neoabietic acid

> <Canonical_Smiles>
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C

> <MMDid>
8779

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
    4.3690  -12.3739    0.0000 C   0  0  1  0  0  0
    4.5595  -11.1277    0.0000 C   0  0
    4.3655  -13.2000    0.0000 C   0  0  2  0  0  0
    3.6513  -11.9613    0.0000 C   0  0
    4.3621  -11.5514    0.0000 C   0  0
    5.7898  -13.2069    0.0000 C   0  0
    6.0953  -11.1372    0.0000 C   0  0  1  0  0  0
    4.8901  -10.4070    0.0000 C   0  0
    3.6513  -13.6134    0.0000 C   0  0
    5.0797  -13.6168    0.0000 C   0  0
    2.9371  -12.3739    0.0000 C   0  0
    5.8001  -10.4070    0.0000 C   0  0  2  0  0  0
    2.9371  -13.2000    0.0000 C   0  0
    3.4346  -14.4041    0.0000 C   0  0
    3.8575  -14.4041    0.0000 C   0  0
    6.6192  -10.4070    0.0000 C   0  0
    5.7932   -9.5879    0.0000 O   0  0
    5.0896  -11.9621    0.0000 C   0  0  2  0  0  0
    5.7932  -12.3843    0.0000 C   0  0  2  0  0  0
    6.4167  -11.8449    0.0000 C   0  0
    5.2767  -11.1574    0.0000 C   0  0
  1  5  1  1
 19  6  1  6
  2  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
 12 16  1  6
 12 17  1  1
  6 10  1  0
  8 12  1  0
 11 13  1  0
 18  1  1  0
 18  2  1  0
  1  3  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
  7 21  1  1
 18 21  1  1
  1  4  1  0
M  END
> <Source_Id>
C11890

> <Synonyms>
Aphidicolan-16beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aphidicolan-16beta-ol

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]3C[C@H]4C[C@]23CC[C@@]4(C)O

> <MMDid>
8780

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    4.3690  -12.3739    0.0000 C   0  0  1  0  0  0
    4.5595  -11.1277    0.0000 C   0  0
    4.3655  -13.2000    0.0000 C   0  0  2  0  0  0
    3.6513  -11.9613    0.0000 C   0  0
    4.3621  -11.5514    0.0000 C   0  0
    5.7898  -13.2069    0.0000 C   0  0
    6.0953  -11.1372    0.0000 C   0  0  1  0  0  0
    4.8901  -10.4070    0.0000 C   0  0
    3.6513  -13.6134    0.0000 C   0  0
    5.0797  -13.6168    0.0000 C   0  0
    2.9371  -12.3739    0.0000 C   0  0
    5.8001  -10.4070    0.0000 C   0  0
    2.9371  -13.2000    0.0000 C   0  0
    3.4346  -14.4041    0.0000 C   0  0
    3.8575  -14.4041    0.0000 C   0  0
    5.0896  -11.9621    0.0000 C   0  0  2  0  0  0
    5.7932  -12.3843    0.0000 C   0  0  2  0  0  0
    6.4167  -11.8449    0.0000 C   0  0
    5.2767  -11.1574    0.0000 C   0  0
    6.3833   -9.8167    0.0000 C   0  0
  1  5  1  1
 17  6  1  6
  2  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
  6 10  1  0
  8 12  1  0
 11 13  1  0
 16  1  1  0
 16  2  1  0
  1  3  1  0
 16 17  1  0
 17 18  1  0
 18  7  1  0
  7 19  1  1
 16 19  1  1
  1  4  1  0
 12 20  2  0
M  END
> <Source_Id>
C11891

> <Synonyms>
Aphidicol-16-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aphidicol-16-ene

> <Canonical_Smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]3C[C@H]4C[C@]23CCC4=C

> <MMDid>
8781

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
    4.3690  -12.3739    0.0000 C   0  0  1  0  0  0
    4.5595  -11.1277    0.0000 C   0  0
    4.3655  -13.2000    0.0000 C   0  0  2  0  0  0
    3.6513  -11.9613    0.0000 C   0  0
    4.3621  -11.5514    0.0000 C   0  0
    5.7898  -13.2069    0.0000 C   0  0
    6.0953  -11.1372    0.0000 C   0  0  1  0  0  0
    4.8901  -10.4070    0.0000 C   0  0
    3.6513  -13.6134    0.0000 C   0  0
    5.0797  -13.6168    0.0000 C   0  0
    2.9371  -12.3739    0.0000 C   0  0
    5.8001  -10.4070    0.0000 C   0  0
    2.9371  -13.2000    0.0000 C   0  0
    3.4346  -14.4041    0.0000 C   0  0
    3.8575  -14.4041    0.0000 C   0  0
    5.0896  -11.9621    0.0000 C   0  0  2  0  0  0
    5.7932  -12.3843    0.0000 C   0  0  2  0  0  0
    6.4167  -11.8449    0.0000 C   0  0
    5.2767  -11.1574    0.0000 C   0  0
    6.3833   -9.8167    0.0000 C   0  0
  1  5  1  1
 17  6  1  6
  2  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
  6 10  1  0
  8 12  2  0
 11 13  1  0
 16  1  1  0
 16  2  1  0
  1  3  1  0
 16 17  1  0
 17 18  1  0
 18  7  1  0
  7 19  1  1
 16 19  1  1
  1  4  1  0
 12 20  1  0
M  END
> <Source_Id>
C11892

> <Synonyms>
Aphidicol-15-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aphidicol-15-ene

> <Canonical_Smiles>
CC1=CC[C@]23C[C@@H]1C[C@@H]2CC[C@H]4C(C)(C)CCC[C@]34C

> <MMDid>
8782

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    6.4362   -8.6125    0.0000 C   0  0
    6.2397   -7.8125    0.0000 C   0  0
    5.7362   -9.0539    0.0000 C   0  0
    5.4155   -7.7573    0.0000 C   0  0
    5.1017   -8.5228    0.0000 C   0  0
    5.0810   -6.9918    0.0000 C   0  0
    4.3397   -8.8504    0.0000 C   0  0
    4.3086   -6.6815    0.0000 C   0  0
    5.6603   -6.3987    0.0000 C   0  0
    3.5672   -8.5470    0.0000 C   0  0
    4.3534   -9.6780    0.0000 C   0  0
    3.5017   -7.0332    0.0000 C   0  0
    2.9431   -9.0918    0.0000 C   0  0
    3.2431   -7.7849    0.0000 C   0  0
    2.2328   -8.6677    0.0000 C   0  0
    2.4155   -7.8573    0.0000 C   0  0
    1.8707   -7.2332    0.0000 C   0  0
    7.2292   -8.8250    0.0000 C   0  0
    7.8125   -8.2375    0.0000 C   0  0
    7.2250   -9.6500    0.0000 C   0  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 16 17  1  0
 15 16  1  0
  1 18  1  0
  1  2  1  0
 18 19  1  0
  1  3  1  0
 18 20  1  0
M  END
> <Source_Id>
C11893
LMPR0104190002

> <Synonyms>
Cembrene
 Thunbergen
 (+)-Thunbergen
 (+)-Cembrene
LMPR0104190002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cembrene

> <Canonical_Smiles>
CC(C)C1CC\C(=C\CC\C(=C\C\C=C(\C)/C=C/1)\C)\C

> <MMDid>
8783

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    4.8235  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4884  -13.6252    0.0000 C   0  0
    4.3532  -13.7666    0.0000 C   0  0
    4.8235  -12.4791    0.0000 C   0  0  2  0  0  0
    6.1532  -13.2468    0.0000 C   0  0
    5.4815  -14.4549    0.0000 C   0  0
    2.8693  -13.7563    0.0000 C   0  0  1  0  0  0
    3.8190  -11.8384    0.0000 C   0  0
    5.4884  -12.1005    0.0000 C   0  0
    4.8752  -11.7108    0.0000 C   0  0
    6.1532  -12.4791    0.0000 C   0  0
    2.8693  -12.9846    0.0000 C   0  0
    2.2044  -14.1417    0.0000 C   0  0
    2.2079  -11.8418    0.0000 C   0  0
    2.2044  -12.6060    0.0000 C   0  0
    3.5135  -12.3998    0.0000 C   0  0
    3.5472  -13.3261    0.0000 C   0  0
    1.5398  -13.7563    0.0000 C   0  0
    1.5398  -12.9846    0.0000 C   0  0
    0.8791  -12.6060    0.0000 C   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  3  1  6
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  2  0
 19 20  1  0
  9 11  1  0
 14 15  1  0
 18 19  1  0
  1  2  1  0
  1  3  1  1
M  END
> <Source_Id>
C11894
LMPR0104390002

> <Synonyms>
Taxa-4(5),11(12)-diene
 Taxa-4,11-diene
LMPR0104390002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taxa-4(5),11(12)-diene

> <Canonical_Smiles>
CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C[C@H](CC1)C2(C)C

> <MMDid>
8784

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    4.8235  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4884  -13.6252    0.0000 C   0  0
    4.3532  -13.7666    0.0000 C   0  0
    4.8235  -12.4791    0.0000 C   0  0  2  0  0  0
    6.1532  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4815  -14.4549    0.0000 C   0  0
    2.8693  -13.7563    0.0000 C   0  0  1  0  0  0
    3.8190  -11.8384    0.0000 C   0  0
    5.4884  -12.1005    0.0000 C   0  0
    4.8752  -11.7108    0.0000 C   0  0
    6.8007  -13.6838    0.0000 O   0  0
    6.1532  -12.4791    0.0000 C   0  0
    2.8693  -12.9846    0.0000 C   0  0
    2.2044  -14.1417    0.0000 C   0  0
    2.2079  -11.8418    0.0000 C   0  0
    2.2044  -12.6060    0.0000 C   0  0
    3.5135  -12.3998    0.0000 C   0  0
    3.5472  -13.3261    0.0000 C   0  0
    1.5398  -13.7563    0.0000 C   0  0
    1.5398  -12.9846    0.0000 C   0  0
    0.8791  -12.6060    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  7  3  1  6
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  9 12  1  0
 15 16  1  0
 19 20  1  0
  1  2  1  0
  1  3  1  1
M  END
> <Source_Id>
C11895
LMPR0104390003

> <Synonyms>
Taxa-4(20),11(12)-dien-5alpha-ol
LMPR0104390003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taxa-4(20),11(12)-dien-5alpha-ol

> <Canonical_Smiles>
CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C

> <MMDid>
8785

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
    4.8235  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4884  -13.6252    0.0000 C   0  0
    4.3532  -13.7666    0.0000 C   0  0
    4.8235  -12.4791    0.0000 C   0  0  2  0  0  0
    6.1532  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4815  -14.4549    0.0000 C   0  0
    2.8693  -13.7563    0.0000 C   0  0  1  0  0  0
    3.8190  -11.8384    0.0000 C   0  0
    5.4884  -12.1005    0.0000 C   0  0
    4.8752  -11.7108    0.0000 C   0  0
    6.8007  -13.6838    0.0000 O   0  0
    6.1532  -12.4791    0.0000 C   0  0
    2.8693  -12.9846    0.0000 C   0  0
    2.2044  -14.1417    0.0000 C   0  0
    2.2079  -11.8418    0.0000 C   0  0
    2.2044  -12.6060    0.0000 C   0  0
    3.5135  -12.3998    0.0000 C   0  0
    3.5472  -13.3261    0.0000 C   0  0
    1.5398  -13.7563    0.0000 C   0  0
    1.5398  -12.9846    0.0000 C   0  0
    0.8791  -12.6060    0.0000 C   0  0
    7.5030  -13.3416    0.0000 C   0  0
    8.1750  -13.7250    0.0000 C   0  0
    7.5282  -12.5683    0.0000 O   0  0
  2  6  2  0
  7  3  1  6
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  9 12  1  0
 15 16  1  0
 19 20  1  0
  1  2  1  0
  1  3  1  1
 11 22  1  0
  1  4  1  0
 22 23  1  0
  2  5  1  0
 22 24  2  0
M  END
> <Source_Id>
C11896
LMPR0104390004

> <Synonyms>
Taxa-4(20),11(12)-dien-5alpha-yl acetate
LMPR0104390004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taxa-4(20),11(12)-dien-5alpha-yl acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C

> <MMDid>
8786

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    4.8235  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4884  -13.6252    0.0000 C   0  0
    4.3532  -13.7666    0.0000 C   0  0
    4.8235  -12.4791    0.0000 C   0  0  2  0  0  0
    6.1532  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4815  -14.4549    0.0000 C   0  0
    2.8693  -13.7563    0.0000 C   0  0  1  0  0  0
    3.8190  -11.8384    0.0000 C   0  0
    5.4884  -12.1005    0.0000 C   0  0
    4.8752  -11.7108    0.0000 C   0  0
    6.8007  -13.6838    0.0000 O   0  0
    6.1532  -12.4791    0.0000 C   0  0
    2.8693  -12.9846    0.0000 C   0  0
    2.2044  -14.1417    0.0000 C   0  0
    2.2079  -11.8418    0.0000 C   0  0
    2.2044  -12.6060    0.0000 C   0  0
    3.5135  -12.3998    0.0000 C   0  0
    3.5472  -13.3261    0.0000 C   0  0
    1.5398  -13.7563    0.0000 C   0  0  1  0  0  0
    1.5398  -12.9846    0.0000 C   0  0
    0.8791  -12.6060    0.0000 C   0  0
    0.8708  -14.1375    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  7  3  1  6
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  9 12  1  0
 15 16  1  0
 19 20  1  0
  1  2  1  0
  1  3  1  1
 19 22  1  6
M  END
> <Source_Id>
C11897
LMPR0104390005

> <Synonyms>
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol
LMPR0104390005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol

> <Canonical_Smiles>
CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C

> <MMDid>
8787

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
    4.8235  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4884  -13.6252    0.0000 C   0  0
    4.3532  -13.7666    0.0000 C   0  0
    4.8235  -12.4791    0.0000 C   0  0  2  0  0  0
    6.1532  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4815  -14.4549    0.0000 C   0  0
    2.8693  -13.7563    0.0000 C   0  0  1  0  0  0
    3.8190  -11.8384    0.0000 C   0  0
    5.4884  -12.1005    0.0000 C   0  0
    4.8752  -11.7108    0.0000 C   0  0
    6.8007  -13.6838    0.0000 O   0  0
    6.1532  -12.4791    0.0000 C   0  0
    2.8693  -12.9846    0.0000 C   0  0
    2.2044  -14.1417    0.0000 C   0  0
    2.2079  -11.8418    0.0000 C   0  0  1  0  0  0
    2.2044  -12.6060    0.0000 C   0  0
    3.5135  -12.3998    0.0000 C   0  0
    3.5472  -13.3261    0.0000 C   0  0
    1.5398  -13.7563    0.0000 C   0  0
    1.5432  -11.4606    0.0000 O   0  0
    1.5398  -12.9846    0.0000 C   0  0
    0.8791  -12.6060    0.0000 C   0  0
    7.5030  -13.3416    0.0000 C   0  0
    8.1750  -13.7250    0.0000 C   0  0
    7.5282  -12.5683    0.0000 O   0  0
  2  6  2  0
  7  3  1  6
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  1
 16 21  2  0
 21 22  1  0
  9 12  1  0
 15 16  1  0
 19 21  1  0
  1  2  1  0
  1  3  1  1
 11 23  1  0
  1  4  1  0
 23 24  1  0
  2  5  1  0
 23 25  2  0
M  END
> <Source_Id>
C11898
LMPR0104390006

> <Synonyms>
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol
 10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate
 5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol
LMPR0104390006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C

> <MMDid>
8788

> <Molecular_Formula>
C22H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.250795

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    4.8235  -13.2468    0.0000 C   0  0  1  0  0  0
    5.4884  -13.6252    0.0000 C   0  0  1  0  0  0
    4.3532  -13.7666    0.0000 C   0  0  1  0  0  0
    4.8235  -12.4791    0.0000 C   0  0  2  0  0  0
    6.1532  -13.2468    0.0000 C   0  0  2  0  0  0
    6.1808  -14.0658    0.0000 C   0  0
    5.4815  -14.4549    0.0000 O   0  0
    2.8693  -13.7563    0.0000 C   0  0  1  0  0  0
    3.8190  -11.8384    0.0000 C   0  0
    5.4884  -12.1005    0.0000 C   0  0  2  0  0  0
    4.8752  -11.7108    0.0000 C   0  0
    6.8007  -13.6838    0.0000 O   0  0
    6.1532  -12.4791    0.0000 C   0  0
    6.1981  -14.8713    0.0000 C   0  0
    2.8693  -12.9846    0.0000 C   0  0
    2.2044  -14.1417    0.0000 C   0  0
    2.8589  -14.5031    0.0000 O   0  0
    2.2079  -11.8418    0.0000 C   0  0  1  0  0  0
    3.8328  -10.9986    0.0000 O   0  0
    5.4918  -11.3289    0.0000 O   0  0
    6.9172  -14.4686    0.0000 C   0  0
    6.1912  -15.7011    0.0000 O   0  0
    2.2044  -12.6060    0.0000 C   0  0
    3.5135  -12.3998    0.0000 C   0  0
    3.5472  -13.3261    0.0000 C   0  0
    1.5398  -13.7563    0.0000 C   0  0  1  0  0  0
    1.5432  -11.4606    0.0000 O   0  0
    1.5398  -12.9846    0.0000 C   0  0
    0.8285  -14.1017    0.0000 O   0  0
    0.8791  -12.6060    0.0000 C   0  0
    4.3458  -14.5875    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  1
  5 12  1  1
  5 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
  9 18  1  0
  9 19  2  0
 10 20  1  1
 14 21  1  0
 14 22  2  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
 16 26  1  0
 18 27  1  1
 23 28  2  0
 26 29  1  6
 28 30  1  0
  6 12  1  0
 10 13  1  0
 18 23  1  0
 26 28  1  0
  1  2  1  0
  1  3  1  0
  3 31  1  6
M  END
> <Source_Id>
C11899

> <Synonyms>
10-Deacetyl-2-debenzoylbaccatin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Deacetyl-2-debenzoylbaccatin III

> <Canonical_Smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](O)[C@]4(O)C[C@H](O)C(=C([C@@H](O)C3=O)C4(C)C)C

> <MMDid>
8789

> <Molecular_Formula>
C22H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.204635

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    5.3652  -11.4468    0.0000 C   0  0  1  0  0  0
    6.0259  -11.8211    0.0000 C   0  0  1  0  0  0
    4.8949  -11.9625    0.0000 C   0  0  1  0  0  0
    5.3652  -10.6833    0.0000 C   0  0  2  0  0  0
    6.6865  -11.4468    0.0000 C   0  0  2  0  0  0
    6.7141  -12.2617    0.0000 C   0  0
    6.0190  -12.6466    0.0000 O   0  0
    3.4193  -11.9522    0.0000 C   0  0  1  0  0  0
    4.9012  -13.2210    0.0000 O   0  0
    4.3648  -10.0468    0.0000 C   0  0
    6.0259  -10.3047    0.0000 C   0  0  2  0  0  0
    5.4169   -9.9192    0.0000 C   0  0
    7.3299  -11.8797    0.0000 O   0  0
    6.6865  -10.6833    0.0000 C   0  0
    6.7314  -13.0630    0.0000 C   0  0
    3.4193  -11.1846    0.0000 C   0  0
    2.7586  -12.3376    0.0000 C   0  0
    3.4089  -12.6948    0.0000 O   0  0
    4.2378  -13.5927    0.0000 C   0  0
    2.7621  -10.0502    0.0000 C   0  0  1  0  0  0
    4.3786   -9.2111    0.0000 O   0  0
    6.0293   -9.5373    0.0000 O   0  0
    7.4464  -12.6603    0.0000 C   0  0
    6.7245  -13.8886    0.0000 O   0  0
    2.7586  -10.8102    0.0000 C   0  0
    4.0593  -10.6040    0.0000 C   0  0
    4.0930  -11.5261    0.0000 C   0  0
    2.0981  -11.9522    0.0000 C   0  0  1  0  0  0
    4.2275  -14.3560    0.0000 C   0  0
    3.5841  -13.2044    0.0000 O   0  0
    2.1015   -9.6690    0.0000 O   0  0
    2.0981  -11.1846    0.0000 C   0  0
    1.3910  -12.2976    0.0000 O   0  0
    3.5668  -14.7277    0.0000 C   0  0
    4.8915  -14.7449    0.0000 C   0  0
    1.4416  -10.8102    0.0000 C   0  0
    3.5530  -15.4884    0.0000 C   0  0
    4.8777  -15.5049    0.0000 C   0  0
    4.2137  -15.8835    0.0000 C   0  0
    2.1013   -8.9063    0.0000 C   0  0
    1.4407   -8.5251    0.0000 O   0  0
    2.7617   -8.5248    0.0000 C   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  0
  4 12  1  1
  5 13  1  1
  5 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  0
 10 21  2  0
 11 22  1  1
 15 23  1  0
 15 24  2  0
 16 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
 19 29  1  0
 19 30  2  0
 20 31  1  1
 25 32  2  0
 28 33  1  6
 29 34  2  0
 29 35  1  0
 32 36  1  0
 34 37  1  0
 35 38  2  0
 37 39  2  0
  6 13  1  0
 11 14  1  0
 20 25  1  0
 28 32  1  0
 38 39  1  0
 31 40  1  0
  1  2  1  0
 40 41  2  0
  1  3  1  0
 40 42  1  0
M  END
> <Source_Id>
C11900

> <Synonyms>
Baccatin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Baccatin III

> <Canonical_Smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C1C5(C)C)C

> <MMDid>
8790

> <Molecular_Formula>
C31H38O11

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.241415

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    1.9111  -11.9835    0.0000 C   0  0  1  0  0  0
    1.9076  -12.7456    0.0000 C   0  0  2  0  0  0
    2.5766  -11.6076    0.0000 C   0  0  2  0  0  0
    1.2490  -11.6042    0.0000 C   0  0
    1.9042  -11.2318    0.0000 C   0  0
    1.2490  -13.1283    0.0000 C   0  0
    2.5697  -13.1318    0.0000 C   0  0
    3.2283  -11.9904    0.0000 C   0  0
    2.5801  -10.8456    0.0000 C   0  0
    0.5904  -11.9835    0.0000 C   0  0
    0.5904  -12.7456    0.0000 C   0  0
    1.4421  -13.8628    0.0000 C   0  0
    1.0456  -13.8628    0.0000 C   0  0
    3.2283  -12.7525    0.0000 C   0  0
    3.6008  -11.7490    0.0000 C   0  0
    3.2387  -10.4663    0.0000 C   0  0
    3.8973  -10.8559    0.0000 C   0  0
    3.8904  -11.6111    0.0000 C   0  0
    4.5559  -10.4801    0.0000 C   0  0
    4.5421  -11.9939    0.0000 C   0  0
    5.2042  -11.6249    0.0000 O   0  0
    5.9628  -11.6214    0.0000 P   0  0
    6.7249  -11.6214    0.0000 O   0  0
    5.9594  -10.8594    0.0000 O   0  0
    5.9594  -12.3835    0.0000 O   0  0
    7.4870  -11.6214    0.0000 P   0  0
    8.2490  -11.6214    0.0000 O   0  0
    7.4835  -10.8594    0.0000 O   0  0
    7.4835  -12.3835    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  8 14  1  0
 10 11  1  0
M  END
> <Source_Id>
C11901
LMPR0104030002

> <Synonyms>
Copalyl diphosphate
 (+)-Copalyl diphosphate
 Labdadienyl diphosphate
LMPR0104030002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Copalyl diphosphate

> <Canonical_Smiles>
C\C(=C/COP(=O)(O)OP(=O)(O)O)\CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

> <MMDid>
8791

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    1.6486  -11.9668    0.0000 C   0  0  1  0  0  0
    1.6451  -12.8039    0.0000 C   0  0  2  0  0  0
    2.3808  -11.5534    0.0000 C   0  0  1  0  0  0
    0.9198  -11.5500    0.0000 C   0  0
    1.6417  -11.1401    0.0000 C   0  0
    0.9198  -13.2241    0.0000 C   0  0
    2.3739  -13.2276    0.0000 C   0  0
    3.0950  -11.9737    0.0000 C   0  0
    2.3843  -10.7123    0.0000 C   0  0
    0.1946  -11.9668    0.0000 C   0  0
    0.1946  -12.8039    0.0000 C   0  0
    1.1338  -14.0336    0.0000 C   0  0
    0.6956  -14.0336    0.0000 C   0  0
    3.0950  -12.8108    0.0000 C   0  0
    3.5050  -11.7073    0.0000 C   0  0
    3.1095  -10.2955    0.0000 C   0  0
    3.8348  -10.7267    0.0000 C   0  0
    3.8237  -11.5569    0.0000 C   0  0
    4.5559  -10.3134    0.0000 C   0  0
    4.5421  -11.9772    0.0000 C   0  0
    5.2709  -11.5707    0.0000 O   0  0
    6.1045  -11.5672    0.0000 P   0  0
    6.9416  -11.5672    0.0000 O   0  0
    6.1011  -10.7302    0.0000 O   0  0
    6.1011  -12.4043    0.0000 O   0  0
    7.7828  -11.5672    0.0000 P   0  0
    8.6198  -11.5672    0.0000 O   0  0
    7.7793  -10.7302    0.0000 O   0  0
    7.7793  -12.4043    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  8 14  1  0
 10 11  1  0
M  END
> <Source_Id>
C11902
LMPR0104030003

> <Synonyms>
syn-Copalyl diphosphate
LMPR0104030003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
syn-Copalyl diphosphate

> <Canonical_Smiles>
C\C(=C/COP(=O)(O)OP(=O)(O)O)\CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

> <MMDid>
8792

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
    0.5958   -3.5833    0.0000 C   0  0
    0.5958   -4.4125    0.0000 C   0  0
    1.3162   -4.8292    0.0000 C   0  0
    1.3162   -3.1708    0.0000 C   0  0
    2.0324   -3.5833    0.0000 C   0  0
    2.0288   -4.4125    0.0000 C   0  0
    2.7457   -4.8322    0.0000 N   0  0
    2.7528   -3.1739    0.0000 N   0  0
    3.4655   -3.5894    0.0000 C   0  0
    3.4580   -4.4164    0.0000 C   0  0
    4.1710   -4.8385    0.0000 C   0  0
    4.8915   -4.4293    0.0000 C   0  0
    4.8990   -3.6023    0.0000 C   0  0
    4.1859   -3.1845    0.0000 C   0  0
    5.6125   -3.1875    0.0000 O   0  0
    6.3292   -3.5958    0.0000 C   0  0
    7.0458   -3.1833    0.0000 C   0  0
    7.7625   -3.5917    0.0000 C   0  0  3  0  0  0
    8.4792   -3.1792    0.0000 C   0  0
    9.1917   -3.5875    0.0000 C   0  0
    9.9083   -3.1750    0.0000 C   0  0
   10.6250   -3.5833    0.0000 C   0  0
   11.3417   -3.1708    0.0000 C   0  0
   12.0583   -3.5792    0.0000 C   0  0
   12.7750   -3.1667    0.0000 C   0  0
   13.4917   -3.5750    0.0000 C   0  0
   14.2042   -3.1625    0.0000 C   0  0
   14.9208   -3.5708    0.0000 C   0  0
   15.6375   -3.1583    0.0000 C   0  0
   16.3542   -3.5667    0.0000 C   0  0
   17.0708   -3.1542    0.0000 C   0  0
   17.7875   -3.5625    0.0000 C   0  0
   18.5042   -3.1500    0.0000 C   0  0
   19.2208   -3.5583    0.0000 C   0  0
   19.9333   -3.1458    0.0000 C   0  0
    7.7643   -4.4208    0.0000 C   0  0
   10.6268   -4.4125    0.0000 C   0  0
   13.4935   -4.4042    0.0000 C   0  0
   16.3560   -4.3958    0.0000 C   0  0
   19.2226   -4.3875    0.0000 C   0  0
 18 19  1  0
  5  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  2  0
  1  2  2  0
 22 23  1  0
  2  3  1  0
 23 24  1  0
  3  6  2  0
 24 25  1  0
  9 10  1  0
 25 26  2  0
 10 11  1  0
 26 27  1  0
 11 12  2  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 14  9  1  0
 30 31  1  0
  5  6  1  0
 31 32  1  0
 13 15  1  0
 32 33  1  0
  6  7  1  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
  7 10  2  0
 18 36  1  4
 16 17  1  0
 22 37  1  0
  9  8  2  0
 26 38  1  0
 17 18  1  0
 30 39  1  0
  8  5  1  0
 34 40  1  0
M  END
> <Source_Id>
C11903

> <Synonyms>
Methanophenazine
 2-(2,3-Dihydro-all-trans-pentaprenyloxy)phenazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methanophenazine

> <Canonical_Smiles>
CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
8793

> <Molecular_Formula>
C37H50N2O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.392313

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
   -4.7334   -7.5250    0.0000 C   0  0
   -4.7334   -8.3542    0.0000 C   0  0
   -4.0130   -8.7709    0.0000 C   0  0
   -4.0130   -7.1125    0.0000 C   0  0
   -3.2968   -7.5250    0.0000 C   0  0
   -3.3004   -8.3542    0.0000 C   0  0
   -2.5835   -8.7739    0.0000 N   0  0
   -2.5764   -7.1156    0.0000 N   0  0
   -1.8637   -7.5311    0.0000 C   0  0
   -1.8712   -8.3581    0.0000 C   0  0
   -1.1582   -8.7802    0.0000 C   0  0
   -0.4377   -8.3710    0.0000 C   0  0
   -0.4302   -7.5440    0.0000 C   0  0
   -1.1433   -7.1262    0.0000 C   0  0
    0.2833   -7.1292    0.0000 O   0  0
    1.0000   -7.5375    0.0000 C   0  0
    1.7166   -7.1250    0.0000 C   0  0
    2.4333   -7.5334    0.0000 C   0  0  3  0  0  0
    3.1500   -7.1209    0.0000 C   0  0
    3.8625   -7.5292    0.0000 C   0  0
    4.5791   -7.1167    0.0000 C   0  0
    5.2958   -7.5250    0.0000 C   0  0
    6.0125   -7.1125    0.0000 C   0  0
    6.7291   -7.5209    0.0000 C   0  0
    7.4458   -7.1084    0.0000 C   0  0
    8.1625   -7.5167    0.0000 C   0  0
    8.8750   -7.1042    0.0000 C   0  0
    9.5916   -7.5125    0.0000 C   0  0
   10.3083   -7.1000    0.0000 C   0  0
   11.0250   -7.5084    0.0000 C   0  0
   11.7416   -7.0959    0.0000 C   0  0
   12.4583   -7.5042    0.0000 C   0  0
   13.1750   -7.0917    0.0000 C   0  0
   13.8916   -7.5000    0.0000 C   0  0
   14.6041   -7.0875    0.0000 C   0  0
    2.4351   -8.3625    0.0000 C   0  0
    5.2976   -8.3542    0.0000 C   0  0
    8.1643   -8.3459    0.0000 C   0  0
   11.0268   -8.3375    0.0000 C   0  0
   13.8934   -8.3292    0.0000 C   0  0
 18 19  1  0
  5  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  2  0
  1  2  2  0
 22 23  1  0
  2  3  1  0
 23 24  1  0
  3  6  2  0
 24 25  1  0
  9 10  2  0
 25 26  2  0
 10 11  1  0
 26 27  1  0
 11 12  2  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 14  9  1  0
 30 31  1  0
  5  6  1  0
 31 32  1  0
 13 15  1  0
 32 33  1  0
  6  7  1  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
  7 10  1  0
 18 36  1  4
 16 17  1  0
 22 37  1  0
  9  8  1  0
 26 38  1  0
 17 18  1  0
 30 39  1  0
  8  5  1  0
 34 40  1  0
M  END
> <Source_Id>
C11904

> <Synonyms>
Dihydromethanophenazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydromethanophenazine

> <Canonical_Smiles>
CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
8794

> <Molecular_Formula>
C37H52N2O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.407963

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   17.0449  -16.3161    0.0000 C   0  0  2  0  0  0
   17.0565  -17.7505    0.0000 C   0  0  2  0  0  0
   15.8043  -15.5873    0.0000 C   0  0  2  0  0  0
   18.2971  -15.5950    0.0000 C   0  0
   18.2855  -17.0255    0.0000 C   0  0
   14.5599  -17.7583    0.0000 C   0  0  1  0  0  0
   18.3979  -18.5336    0.0000 C   0  0
   14.5599  -16.3161    0.0000 C   0  0  1  0  0  0
   15.8082  -14.1528    0.0000 C   0  0
   18.2971  -14.1606    0.0000 C   0  0  2  0  0  0
   19.5338  -14.8623    0.0000 C   0  0
   13.3077  -18.4832    0.0000 C   0  0  1  0  0  0
   18.3902  -20.0998    0.0000 O   0  0
   13.3077  -15.5873    0.0000 C   0  0
   14.5483  -14.8623    0.0000 C   0  0
   17.0527  -13.4395    0.0000 C   0  0
   19.5338  -13.4356    0.0000 O   0  0
   20.9140  -14.4940    0.0000 C   0  0
   12.0594  -17.7583    0.0000 C   0  0
   12.5750  -19.7160    0.0000 C   0  0
   14.0171  -19.7160    0.0000 C   0  0
   12.0594  -16.3161    0.0000 C   0  0
   11.1444  -19.7122    0.0000 O   0  0
   13.2922  -20.9644    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  6  2  1  6
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  8 15  1  6
  9 16  1  0
 10 17  1  6
 11 18  2  0
 12 19  1  0
 12 20  1  6
 12 21  1  1
 14 22  1  0
 20 23  1  0
 20 24  2  0
  6  8  1  0
 10 11  1  1
 10 16  1  0
 19 22  1  0
M  END
> <Source_Id>
C11905
LMPR0104170029

> <Synonyms>
Gibberellin A53 aldehyde
LMPR0104170029

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A53 aldehyde

> <Canonical_Smiles>
C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@]34CC(=C)[C@](O)(CC[C@@H]23)C4)C(=O)O

> <MMDid>
8795

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   16.5753  -14.3970    0.0000 O   0  0
   15.7823  -13.9306    0.0000 As  0  0
   17.1940  -13.8232    0.0000 Na  0  0
   15.1643  -14.2902    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
M  END
> <Source_Id>
C11906

> <Synonyms>
Sodium arsenite
 Sodium dioxoarsenate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium arsenite

> <Canonical_Smiles>
[Na]O[As]=O

> <MMDid>
8796

> <Molecular_Formula>
AsNaO2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.9011964

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   20.9053   -0.2152    0.0000 C   0  0  2  0  0  0
   21.6949    0.0434    0.0000 N   0  0
   20.2605    0.2572    0.0000 O   0  0
   20.6605   -1.0255    0.0000 C   0  0
   22.3156   -0.5083    0.0000 C   0  0
   21.8674    0.8538    0.0000 C   0  0
   19.5846   -0.2359    0.0000 C   0  0  1  0  0  0
   19.8329   -1.0255    0.0000 C   0  0  1  0  0  0
   23.1087   -0.2462    0.0000 N   0  0
   22.1536   -1.3152    0.0000 O   0  0
   22.6501    1.1158    0.0000 C   0  0
   18.7984    0.0193    0.0000 C   0  0
   19.3432   -1.6876    0.0000 O   0  0
   23.2777    0.5641    0.0000 C   0  0
   22.8122    1.9262    0.0000 C   0  0
   18.1846   -0.5324    0.0000 O   0  0
   24.0639    0.8227    0.0000 O   0  0
   17.3605   -0.5324    0.0000 P   0  0
   16.5363   -0.5324    0.0000 O   0  0
   17.3570   -1.3566    0.0000 O   0  0
   17.3570    0.2917    0.0000 O   0  0
   15.7087   -0.5324    0.0000 P   0  0
   14.8846   -0.5324    0.0000 O   0  0
   15.7053   -1.3566    0.0000 O   0  0
   15.7053    0.2917    0.0000 O   0  0
   14.1846   -0.9359    0.0000 C   0  0  3  0  0  0
   14.1777   -1.7497    0.0000 C   0  0  1  0  0  0
   13.4846   -0.5290    0.0000 O   0  0
   13.4708   -2.1531    0.0000 C   0  0  2  0  0  0
   14.8915   -2.1669    0.0000 O   0  0
   12.7777   -0.9255    0.0000 C   0  0  1  0  0  0
   12.7708   -1.7393    0.0000 C   0  0
   13.4639   -2.9773    0.0000 O   0  0
   12.0811   -0.5221    0.0000 C   0  0
   12.0536   -2.1428    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  2  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11907
HMDB01399

> <Synonyms>
4,6-Dideoxy-4-oxo-dTDP-D-glucose
 dTDP-4-oxo-6-deoxy-D-glucose
 dTDP-4-dehydro-6-deoxy-D-glucose
4,6-Dideoxy-4-oxo-dTDP-D-glucose

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,6-Dideoxy-4-oxo-dTDP-D-glucose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1=O

> <MMDid>
8797

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   12.1095   -8.1736    0.0000 C   0  0  2  0  0  0
   12.8991   -7.9150    0.0000 N   0  0
   11.4647   -7.7012    0.0000 O   0  0
   11.8647   -8.9839    0.0000 C   0  0
   13.5198   -8.4667    0.0000 C   0  0
   13.0716   -7.1046    0.0000 C   0  0
   10.7888   -8.1943    0.0000 C   0  0  1  0  0  0
   11.0371   -8.9839    0.0000 C   0  0  1  0  0  0
   14.3129   -8.2046    0.0000 N   0  0
   13.3578   -9.2736    0.0000 O   0  0
   13.8543   -6.8426    0.0000 C   0  0
   10.0026   -7.9391    0.0000 C   0  0
   10.5474   -9.6460    0.0000 O   0  0
   14.4819   -7.3943    0.0000 C   0  0
   14.0164   -6.0322    0.0000 C   0  0
    9.3888   -8.4908    0.0000 O   0  0
   15.2681   -7.1357    0.0000 O   0  0
    8.5647   -8.4908    0.0000 P   0  0
    7.7405   -8.4908    0.0000 O   0  0
    8.5612   -9.3150    0.0000 O   0  0
    8.5612   -7.6667    0.0000 O   0  0
    6.9129   -8.4908    0.0000 P   0  0
    6.0888   -8.4908    0.0000 O   0  0
    6.9095   -9.3150    0.0000 O   0  0
    6.9095   -7.6667    0.0000 O   0  0
    5.3888   -8.8943    0.0000 C   0  0  3  0  0  0
    5.3819   -9.7081    0.0000 C   0  0  1  0  0  0
    4.6888   -8.4874    0.0000 O   0  0
    4.6750  -10.1115    0.0000 C   0  0
    6.0957  -10.1253    0.0000 O   0  0
    3.9819   -8.8839    0.0000 C   0  0  1  0  0  0
    3.9750   -9.6977    0.0000 C   0  0  1  0  0  0
    4.6681  -10.9357    0.0000 O   0  0
    3.2853   -8.4805    0.0000 C   0  0
    3.2578  -10.1012    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  2  0
 31 34  1  1
 32 35  1  6
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11908

> <Synonyms>
3,6-Dideoxy-3-oxo-dTDP-D-glucose
 dTDP-3-oxo-6-deoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Dideoxy-3-oxo-dTDP-D-glucose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)C(=O)[C@@H]1O

> <MMDid>
8798

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   20.4012  -15.3444    0.0000 C   0  0  2  0  0  0
   21.1908  -15.0858    0.0000 N   0  0
   19.7564  -14.8720    0.0000 O   0  0
   20.1564  -16.1547    0.0000 C   0  0
   21.8115  -15.6375    0.0000 C   0  0
   21.3633  -14.2754    0.0000 C   0  0
   19.0805  -15.3651    0.0000 C   0  0  1  0  0  0
   19.3288  -16.1547    0.0000 C   0  0  1  0  0  0
   22.6046  -15.3754    0.0000 N   0  0
   21.6495  -16.4444    0.0000 O   0  0
   22.1460  -14.0134    0.0000 C   0  0
   18.2943  -15.1099    0.0000 C   0  0
   18.8391  -16.8168    0.0000 O   0  0
   22.7736  -14.5651    0.0000 C   0  0
   22.3081  -13.2030    0.0000 C   0  0
   17.6805  -15.6616    0.0000 O   0  0
   23.5598  -14.3065    0.0000 O   0  0
   16.8564  -15.6616    0.0000 P   0  0
   16.0322  -15.6616    0.0000 O   0  0
   16.8529  -16.4858    0.0000 O   0  0
   16.8529  -14.8375    0.0000 O   0  0
   15.2046  -15.6616    0.0000 P   0  0
   14.3805  -15.6616    0.0000 O   0  0
   15.2012  -16.4858    0.0000 O   0  0
   15.2012  -14.8375    0.0000 O   0  0
   13.6805  -16.0651    0.0000 C   0  0  3  0  0  0
   13.6736  -16.8789    0.0000 C   0  0  1  0  0  0
   12.9805  -15.6582    0.0000 O   0  0
   12.9667  -17.2823    0.0000 C   0  0
   14.3874  -17.2961    0.0000 O   0  0
   12.2736  -16.0547    0.0000 C   0  0  1  0  0  0
   12.2667  -16.8685    0.0000 C   0  0
   12.9598  -18.1065    0.0000 O   0  0
   11.5770  -15.6513    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  2  0
 31 34  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11909

> <Synonyms>
dTDP-3-oxo-4,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-oxo-4,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@@H]1CC(=O)[C@@H](O)C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O1

> <MMDid>
8799

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   20.6470  -23.7819    0.0000 C   0  0  2  0  0  0
   21.4366  -23.5233    0.0000 N   0  0
   20.0022  -23.3095    0.0000 O   0  0
   20.4022  -24.5922    0.0000 C   0  0
   22.0573  -24.0750    0.0000 C   0  0
   21.6091  -22.7129    0.0000 C   0  0
   19.3263  -23.8026    0.0000 C   0  0  1  0  0  0
   19.5746  -24.5922    0.0000 C   0  0  1  0  0  0
   22.8504  -23.8129    0.0000 N   0  0
   21.8953  -24.8819    0.0000 O   0  0
   22.3918  -22.4509    0.0000 C   0  0
   18.5401  -23.5474    0.0000 C   0  0
   19.0849  -25.2543    0.0000 O   0  0
   23.0194  -23.0026    0.0000 C   0  0
   22.5539  -21.6405    0.0000 C   0  0
   17.9263  -24.0991    0.0000 O   0  0
   23.8056  -22.7440    0.0000 O   0  0
   17.1022  -24.0991    0.0000 P   0  0
   16.2780  -24.0991    0.0000 O   0  0
   17.0987  -24.9233    0.0000 O   0  0
   17.0987  -23.2750    0.0000 O   0  0
   15.4504  -24.0991    0.0000 P   0  0
   14.6263  -24.0991    0.0000 O   0  0
   15.4470  -24.9233    0.0000 O   0  0
   15.4470  -23.2750    0.0000 O   0  0
   13.9263  -24.5026    0.0000 C   0  0  3  0  0  0
   13.9194  -25.3164    0.0000 C   0  0  1  0  0  0
   13.2263  -24.0957    0.0000 O   0  0
   13.2125  -25.7198    0.0000 C   0  0  2  0  0  0
   14.6332  -25.7336    0.0000 O   0  0
   12.5194  -24.4922    0.0000 C   0  0  1  0  0  0
   12.5125  -25.3060    0.0000 C   0  0
   13.2056  -26.5440    0.0000 N   0  0
   11.8228  -24.0888    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11910

> <Synonyms>
dTDP-3-amino-3,4,6-trideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-amino-3,4,6-trideoxy-D-glucose

> <Canonical_Smiles>
C[C@@H]1C[C@H](N)[C@@H](O)C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O1

> <MMDid>
8800

> <Molecular_Formula>
C16H27N3O13P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.101916

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   20.8553  -30.3652    0.0000 C   0  0  2  0  0  0
   21.6449  -30.1066    0.0000 N   0  0
   20.2105  -29.8928    0.0000 O   0  0
   20.6105  -31.1755    0.0000 C   0  0
   22.2656  -30.6583    0.0000 C   0  0
   21.8174  -29.2962    0.0000 C   0  0
   19.5346  -30.3859    0.0000 C   0  0  1  0  0  0
   19.7829  -31.1755    0.0000 C   0  0  1  0  0  0
   23.0587  -30.3962    0.0000 N   0  0
   22.1036  -31.4652    0.0000 O   0  0
   22.6001  -29.0342    0.0000 C   0  0
   18.7484  -30.1307    0.0000 C   0  0
   19.2932  -31.8376    0.0000 O   0  0
   23.2277  -29.5859    0.0000 C   0  0
   22.7622  -28.2238    0.0000 C   0  0
   18.1346  -30.6824    0.0000 O   0  0
   24.0139  -29.3273    0.0000 O   0  0
   17.3105  -30.6824    0.0000 P   0  0
   16.4863  -30.6824    0.0000 O   0  0
   17.3070  -31.5066    0.0000 O   0  0
   17.3070  -29.8583    0.0000 O   0  0
   15.6587  -30.6824    0.0000 P   0  0
   14.8346  -30.6824    0.0000 O   0  0
   15.6553  -31.5066    0.0000 O   0  0
   15.6553  -29.8583    0.0000 O   0  0
   14.1346  -31.0859    0.0000 C   0  0  3  0  0  0
   14.1277  -31.8997    0.0000 C   0  0  1  0  0  0
   13.4346  -30.6790    0.0000 O   0  0
   13.4208  -32.3031    0.0000 C   0  0  2  0  0  0
   14.8415  -32.3169    0.0000 O   0  0
   12.7277  -31.0755    0.0000 C   0  0  1  0  0  0
   12.7208  -31.8893    0.0000 C   0  0
   13.4139  -33.1273    0.0000 N   0  0
   12.0311  -30.6721    0.0000 C   0  0
   12.6967  -33.5335    0.0000 C   0  0
   14.1243  -33.5454    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
  7  8  1  0
 11 14  1  0
 31 32  1  0
 33 35  1  0
  1  2  1  1
 33 36  1  0
M  END
> <Source_Id>
C11911

> <Synonyms>
dTDP-D-desosamine
 dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-desosamine

> <Canonical_Smiles>
C[C@@H]1C[C@@H]([C@@H](O)C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O1)N(C)C

> <MMDid>
8801

> <Molecular_Formula>
C18H31N3O13P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.133216

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   35.8137  -14.6611    0.0000 C   0  0  2  0  0  0
   36.6033  -14.4025    0.0000 N   0  0
   35.1689  -14.1887    0.0000 O   0  0
   35.5689  -15.4714    0.0000 C   0  0
   37.2240  -14.9542    0.0000 C   0  0
   36.7758  -13.5921    0.0000 C   0  0
   34.4930  -14.6818    0.0000 C   0  0  1  0  0  0
   34.7413  -15.4714    0.0000 C   0  0  1  0  0  0
   38.0171  -14.6921    0.0000 N   0  0
   37.0620  -15.7611    0.0000 O   0  0
   37.5585  -13.3301    0.0000 C   0  0
   33.7068  -14.4266    0.0000 C   0  0
   34.2516  -16.1335    0.0000 O   0  0
   38.1861  -13.8818    0.0000 C   0  0
   37.7206  -12.5197    0.0000 C   0  0
   33.0930  -14.9783    0.0000 O   0  0
   38.9723  -13.6232    0.0000 O   0  0
   32.2689  -14.9783    0.0000 P   0  0
   31.4447  -14.9783    0.0000 O   0  0
   32.2654  -15.8025    0.0000 O   0  0
   32.2654  -14.1542    0.0000 O   0  0
   30.6171  -14.9783    0.0000 P   0  0
   29.7930  -14.9783    0.0000 O   0  0
   30.6137  -15.8025    0.0000 O   0  0
   30.6137  -14.1542    0.0000 O   0  0
   29.0930  -15.3818    0.0000 C   0  0  3  0  0  0
   29.0861  -16.1956    0.0000 C   0  0  1  0  0  0
   28.3930  -14.9749    0.0000 O   0  0
   28.3792  -16.5990    0.0000 C   0  0  1  0  0  0
   29.7999  -16.6128    0.0000 O   0  0
   27.6861  -15.3714    0.0000 C   0  0  1  0  0  0
   27.6792  -16.1852    0.0000 C   0  0  1  0  0  0
   28.3723  -17.4232    0.0000 O   0  0
   26.9895  -14.9680    0.0000 C   0  0
   26.9620  -16.5887    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  1
 32 35  1  6
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11912

> <Synonyms>
dTDP-6-deoxy-D-allose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-6-deoxy-D-allose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@@H]1O

> <MMDid>
8802

> <Molecular_Formula>
C16H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.080847

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   13.2282   -7.4653    0.0000 C   0  0  2  0  0  0
   13.2282   -8.2944    0.0000 C   0  0  2  0  0  0
   13.9520   -8.7110    0.0000 C   0  0  2  0  0  0
   14.6715   -8.2944    0.0000 C   0  0  2  0  0  0
   14.6715   -7.4653    0.0000 C   0  0  3  0  0  0
   13.9520   -7.0486    0.0000 O   0  0
   15.3851   -7.0496    0.0000 O   0  0
   15.3851   -8.7100    0.0000 O   0  0
   12.5146   -8.7100    0.0000 O   0  0
   13.9520   -9.5401    0.0000 O   0  0
   12.5146   -7.0496    0.0000 C   0  0
   13.2375   -9.9526    0.0000 C   0  0
   15.3819   -9.5350    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  4
  4  8  1  6
  2  9  1  6
  3 10  1  6
  1 11  1  1
 10 12  1  0
  1  2  1  0
  8 13  1  0
M  END
> <Source_Id>
C11913

> <Synonyms>
D-Mycinose
 6-Deoxy-2,3-di-O-methyl-D-allo-hexose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mycinose

> <Canonical_Smiles>
CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC

> <MMDid>
8803

> <Molecular_Formula>
C8H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.099775

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   48.7428  -20.6527    0.0000 C   0  0  2  0  0  0
   49.5324  -20.3941    0.0000 N   0  0
   48.0980  -20.1803    0.0000 O   0  0
   48.4980  -21.4630    0.0000 C   0  0
   50.1531  -20.9458    0.0000 C   0  0
   49.7049  -19.5837    0.0000 C   0  0
   47.4221  -20.6734    0.0000 C   0  0  1  0  0  0
   47.6704  -21.4630    0.0000 C   0  0  1  0  0  0
   50.9462  -20.6837    0.0000 N   0  0
   49.9911  -21.7527    0.0000 O   0  0
   50.4876  -19.3217    0.0000 C   0  0
   46.6359  -20.4182    0.0000 C   0  0
   47.1807  -22.1251    0.0000 O   0  0
   51.1152  -19.8734    0.0000 C   0  0
   46.0221  -20.9699    0.0000 O   0  0
   51.9014  -19.6148    0.0000 O   0  0
   45.1980  -20.9699    0.0000 P   0  0
   44.3738  -20.9699    0.0000 O   0  0
   45.1945  -21.7941    0.0000 O   0  0
   45.1945  -20.1458    0.0000 O   0  0
   43.5462  -20.9699    0.0000 P   0  0
   42.7221  -20.9699    0.0000 O   0  0
   43.5428  -21.7941    0.0000 O   0  0
   43.5428  -20.1458    0.0000 O   0  0
   42.0221  -21.3734    0.0000 C   0  0  3  0  0  0
   42.0152  -22.1872    0.0000 C   0  0
   41.3221  -20.9665    0.0000 O   0  0
   41.3083  -22.5906    0.0000 C   0  0  2  0  0  0
   40.6152  -21.3630    0.0000 C   0  0  2  0  0  0
   40.6083  -22.1768    0.0000 C   0  0
   39.9186  -20.9596    0.0000 C   0  0
   39.8911  -22.5803    0.0000 O   0  0
   50.6458  -18.5083    0.0000 C   0  0
   41.7125  -23.2917    0.0000 O   0  0
   40.9000  -23.2875    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 33  1  0
 12 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 22  1  4
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  6
 30 32  2  0
  7  8  1  0
 11 14  1  0
 29 30  1  0
  1  2  1  1
 28 34  1  1
  1  3  1  0
 28 35  1  6
M  END
> <Source_Id>
C11915

> <Synonyms>
dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose

> <Canonical_Smiles>
C[C@@H]1OC(C[C@@](C)(O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8804

> <Molecular_Formula>
C17H26N2O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.085932

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   48.8053  -26.9944    0.0000 C   0  0  2  0  0  0
   49.5949  -26.7358    0.0000 N   0  0
   48.1605  -26.5220    0.0000 O   0  0
   48.5605  -27.8047    0.0000 C   0  0
   50.2156  -27.2875    0.0000 C   0  0
   49.7674  -25.9254    0.0000 C   0  0
   47.4846  -27.0151    0.0000 C   0  0  1  0  0  0
   47.7329  -27.8047    0.0000 C   0  0  1  0  0  0
   51.0087  -27.0254    0.0000 N   0  0
   50.0536  -28.0944    0.0000 O   0  0
   50.5501  -25.6634    0.0000 C   0  0
   46.6984  -26.7599    0.0000 C   0  0
   47.2432  -28.4668    0.0000 O   0  0
   51.1777  -26.2151    0.0000 C   0  0
   46.0846  -27.3116    0.0000 O   0  0
   51.9639  -25.9565    0.0000 O   0  0
   45.2605  -27.3116    0.0000 P   0  0
   44.4363  -27.3116    0.0000 O   0  0
   45.2570  -28.1358    0.0000 O   0  0
   45.2570  -26.4875    0.0000 O   0  0
   43.6087  -27.3116    0.0000 P   0  0
   42.7846  -27.3116    0.0000 O   0  0
   43.6053  -28.1358    0.0000 O   0  0
   43.6053  -26.4875    0.0000 O   0  0
   42.0846  -27.7151    0.0000 C   0  0  3  0  0  0
   42.0777  -28.5289    0.0000 C   0  0
   41.3846  -27.3082    0.0000 O   0  0
   41.3708  -28.9323    0.0000 C   0  0  2  0  0  0
   40.6777  -27.7047    0.0000 C   0  0  2  0  0  0
   40.6708  -28.5185    0.0000 C   0  0  2  0  0  0
   39.9811  -27.3013    0.0000 C   0  0
   39.9536  -28.9220    0.0000 O   0  0
   50.7083  -24.8500    0.0000 C   0  0
   41.7750  -29.6333    0.0000 O   0  0
   40.9625  -29.6292    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 33  1  0
 12 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 22  1  4
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  6
 30 32  1  1
  7  8  1  0
 11 14  1  0
 29 30  1  0
  1  2  1  1
 28 34  1  1
  1  3  1  0
 28 35  1  6
M  END
> <Source_Id>
C11916

> <Synonyms>
dTDP-L-mycarose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-mycarose

> <Canonical_Smiles>
C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8805

> <Molecular_Formula>
C17H28N2O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.101582

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   40.7013  -34.1908    0.0000 O   0  0
   40.0013  -34.5943    0.0000 C   0  0  3  0  0  0
   39.9944  -35.4081    0.0000 C   0  0
   39.3013  -34.1874    0.0000 O   0  0
   39.2875  -35.8115    0.0000 C   0  0  2  0  0  0
   38.5944  -34.5839    0.0000 C   0  0  2  0  0  0
   38.5875  -35.3977    0.0000 C   0  0  2  0  0  0
   37.8978  -34.1805    0.0000 C   0  0
   37.8703  -35.8012    0.0000 O   0  0
   39.6917  -36.5125    0.0000 O   0  0
   38.8792  -36.5083    0.0000 C   0  0
   40.5009  -36.5130    0.0000 C   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  6
  7  9  1  1
  6  7  1  0
  5 10  1  1
  2  1  1  4
  5 11  1  6
  2  3  1  0
 10 12  1  0
M  END
> <Source_Id>
C11917

> <Synonyms>
L-Cladinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Cladinose

> <Canonical_Smiles>
CO[C@]1(C)CC(O)O[C@@H](C)[C@@H]1O

> <MMDid>
8806

> <Molecular_Formula>
C8H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.10486

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   12.4583   -9.0667    0.0000 C   0  0
   12.4583   -9.8958    0.0000 C   0  0
   13.1745  -10.3083    0.0000 C   0  0
   13.8907   -9.8958    0.0000 C   0  0
   13.8907   -9.0667    0.0000 C   0  0
   13.1745   -8.6500    0.0000 O   0  0
   11.7399   -8.6496    0.0000 C   0  0
   11.7399  -10.3087    0.0000 O   0  0
   13.1756  -11.1375    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  2  2  0
  2  8  1  0
  2  3  1  0
  3  9  2  0
M  END
> <Source_Id>
C11918

> <Synonyms>
Maltol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Maltol

> <Canonical_Smiles>
CC1=C(O)C(=O)C=CO1

> <MMDid>
8807

> <Molecular_Formula>
C6H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.031695

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    7.4970  -47.4194    0.0000 C   0  0  2  0  0  0
    8.2866  -47.1608    0.0000 N   0  0
    6.8522  -46.9470    0.0000 O   0  0
    7.2522  -48.2297    0.0000 C   0  0
    8.9073  -47.7125    0.0000 C   0  0
    8.4591  -46.3504    0.0000 C   0  0
    6.1763  -47.4401    0.0000 C   0  0  1  0  0  0
    6.4246  -48.2297    0.0000 C   0  0  1  0  0  0
    9.7004  -47.4504    0.0000 N   0  0
    8.7453  -48.5194    0.0000 O   0  0
    9.2418  -46.0884    0.0000 C   0  0
    5.3901  -47.1849    0.0000 C   0  0
    5.9349  -48.8918    0.0000 O   0  0
    9.8694  -46.6401    0.0000 C   0  0
    9.4039  -45.2780    0.0000 C   0  0
    4.7763  -47.7366    0.0000 O   0  0
   10.6556  -46.3815    0.0000 O   0  0
    3.9522  -47.7366    0.0000 P   0  0
    3.1280  -47.7366    0.0000 O   0  0
    3.9487  -48.5608    0.0000 O   0  0
    3.9487  -46.9125    0.0000 O   0  0
    2.3004  -47.7366    0.0000 P   0  0
    1.4763  -47.7366    0.0000 O   0  0
    2.2970  -48.5608    0.0000 O   0  0
    2.2970  -46.9125    0.0000 O   0  0
    0.7763  -48.1401    0.0000 C   0  0  3  0  0  0
    0.7694  -48.9539    0.0000 C   0  0
    0.0763  -47.7332    0.0000 O   0  0
    0.0625  -49.3573    0.0000 C   0  0  2  0  0  0
   -0.6306  -48.1297    0.0000 C   0  0  2  0  0  0
   -0.6375  -48.9435    0.0000 C   0  0  2  0  0  0
    0.0556  -50.1815    0.0000 N   0  0
   -1.3272  -47.7263    0.0000 C   0  0
   -1.3547  -49.3470    0.0000 O   0  0
   -0.6616  -50.5876    0.0000 C   0  0
    0.7659  -50.5996    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  6
 31 34  1  1
  7  8  1  0
 11 14  1  0
 30 31  1  0
 32 35  1  0
  1  2  1  1
 32 36  1  0
M  END
> <Source_Id>
C11919

> <Synonyms>
dTDP-L-megosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-megosamine

> <Canonical_Smiles>
C[C@@H]1OC(C[C@H]([C@H]1O)N(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8808

> <Molecular_Formula>
C18H31N3O13P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.133216

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   25.6470  -56.8861    0.0000 C   0  0  2  0  0  0
   26.4366  -56.6275    0.0000 N   0  0
   25.0022  -56.4137    0.0000 O   0  0
   25.4022  -57.6964    0.0000 C   0  0
   27.0573  -57.1792    0.0000 C   0  0
   26.6091  -55.8171    0.0000 C   0  0
   24.3263  -56.9068    0.0000 C   0  0  1  0  0  0
   24.5746  -57.6964    0.0000 C   0  0  1  0  0  0
   27.8504  -56.9171    0.0000 N   0  0
   26.8953  -57.9861    0.0000 O   0  0
   27.3918  -55.5551    0.0000 C   0  0
   23.5401  -56.6516    0.0000 C   0  0
   24.0849  -58.3585    0.0000 O   0  0
   28.0194  -56.1068    0.0000 C   0  0
   27.5539  -54.7447    0.0000 C   0  0
   22.9263  -57.2033    0.0000 O   0  0
   28.8056  -55.8482    0.0000 O   0  0
   22.1022  -57.2033    0.0000 P   0  0
   21.2780  -57.2033    0.0000 O   0  0
   22.0987  -58.0275    0.0000 O   0  0
   22.0987  -56.3792    0.0000 O   0  0
   20.4504  -57.2033    0.0000 P   0  0
   19.6263  -57.2033    0.0000 O   0  0
   20.4470  -58.0275    0.0000 O   0  0
   20.4470  -56.3792    0.0000 O   0  0
   18.9263  -57.6068    0.0000 C   0  0  3  0  0  0
   18.9194  -58.4206    0.0000 C   0  0
   18.2263  -57.1999    0.0000 O   0  0
   18.2125  -58.8240    0.0000 C   0  0  1  0  0  0
   17.5194  -57.5964    0.0000 C   0  0  2  0  0  0
   17.5125  -58.4102    0.0000 C   0  0  2  0  0  0
   18.2056  -59.6482    0.0000 O   0  0
   16.8228  -57.1930    0.0000 C   0  0
   16.7953  -58.8137    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  1  1
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11920

> <Synonyms>
dTDP-L-olivose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-olivose

> <Canonical_Smiles>
C[C@@H]1OC(C[C@H](O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8809

> <Molecular_Formula>
C16H26N2O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.085932

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   18.5283  -14.7645    0.0000 C   0  0  2  0  0  0
   19.3232  -14.5049    0.0000 N   0  0
   17.8787  -14.2878    0.0000 O   0  0
   18.2806  -15.5771    0.0000 C   0  0
   19.9479  -15.0578    0.0000 C   0  0
   19.4963  -13.6879    0.0000 C   0  0
   17.1982  -14.7823    0.0000 C   0  0  1  0  0  0
   17.4489  -15.5771    0.0000 C   0  0  1  0  0  0
   20.7458  -14.7952    0.0000 N   0  0
   19.7838  -15.8718    0.0000 O   0  0
   20.2852  -13.4254    0.0000 C   0  0
   16.4062  -14.5297    0.0000 C   0  0
   16.9574  -16.2457    0.0000 O   0  0
   20.9160  -13.9785    0.0000 C   0  0
   20.4453  -12.6086    0.0000 C   0  0
   15.7915  -15.0827    0.0000 O   0  0
   21.7079  -13.7189    0.0000 O   0  0
   14.9629  -15.0827    0.0000 P   0  0
   14.1341  -15.0827    0.0000 O   0  0
   14.9599  -15.9114    0.0000 O   0  0
   14.9599  -14.2541    0.0000 O   0  0
   13.2983  -15.0827    0.0000 P   0  0
   12.4697  -15.0827    0.0000 O   0  0
   13.2954  -15.9114    0.0000 O   0  0
   13.2954  -14.2541    0.0000 O   0  0
   11.7642  -15.4876    0.0000 C   0  0  3  0  0  0
   11.7583  -16.3075    0.0000 C   0  0
   11.0630  -15.0798    0.0000 O   0  0
   11.0471  -16.7122    0.0000 C   0  0  1  0  0  0
   10.3518  -15.4787    0.0000 C   0  0  2  0  0  0
   10.3416  -16.2985    0.0000 C   0  0  2  0  0  0
   11.0411  -17.5409    0.0000 O   0  0
    9.6493  -15.0739    0.0000 C   0  0
    9.6214  -16.7034    0.0000 O   0  0
   10.3208  -17.9522    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  1  1
  7  8  1  0
 11 14  1  0
 30 31  1  0
 32 35  1  0
M  END
> <Source_Id>
C11921

> <Synonyms>
dTDP-L-oleandrose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-oleandrose

> <Canonical_Smiles>
CO[C@H]1CC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)O[C@@H](C)[C@@H]1O

> <MMDid>
8810

> <Molecular_Formula>
C17H28N2O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.101582

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   40.0345  -47.3736    0.0000 C   0  0  2  0  0  0
   40.8241  -47.1150    0.0000 N   0  0
   39.3897  -46.9012    0.0000 O   0  0
   39.7897  -48.1839    0.0000 C   0  0
   41.4448  -47.6667    0.0000 C   0  0
   40.9966  -46.3046    0.0000 C   0  0
   38.7138  -47.3943    0.0000 C   0  0  1  0  0  0
   38.9621  -48.1839    0.0000 C   0  0  1  0  0  0
   42.2379  -47.4046    0.0000 N   0  0
   41.2828  -48.4736    0.0000 O   0  0
   41.7793  -46.0426    0.0000 C   0  0
   37.9276  -47.1391    0.0000 C   0  0
   38.4724  -48.8460    0.0000 O   0  0
   42.4069  -46.5943    0.0000 C   0  0
   41.9414  -45.2322    0.0000 C   0  0
   37.3138  -47.6908    0.0000 O   0  0
   43.1931  -46.3357    0.0000 O   0  0
   36.4897  -47.6908    0.0000 P   0  0
   35.6655  -47.6908    0.0000 O   0  0
   36.4862  -48.5150    0.0000 O   0  0
   36.4862  -46.8667    0.0000 O   0  0
   34.8379  -47.6908    0.0000 P   0  0
   34.0138  -47.6908    0.0000 O   0  0
   34.8345  -48.5150    0.0000 O   0  0
   34.8345  -46.8667    0.0000 O   0  0
   33.3138  -48.0943    0.0000 C   0  0  3  0  0  0
   33.3069  -48.9081    0.0000 C   0  0
   32.6138  -47.6874    0.0000 O   0  0
   32.6000  -49.3115    0.0000 C   0  0  2  0  0  0
   31.9069  -48.0839    0.0000 C   0  0  1  0  0  0
   31.9000  -48.8977    0.0000 C   0  0
   32.5931  -50.1357    0.0000 O   0  0
   31.2103  -47.6805    0.0000 C   0  0
   31.1828  -49.3012    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  1
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11922

> <Synonyms>
dTDP-4-oxo-2,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-2,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1OC(C[C@@H](O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8811

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   40.2012  -55.2111    0.0000 C   0  0  2  0  0  0
   40.9908  -54.9525    0.0000 N   0  0
   39.5564  -54.7387    0.0000 O   0  0
   39.9564  -56.0214    0.0000 C   0  0
   41.6115  -55.5042    0.0000 C   0  0
   41.1633  -54.1421    0.0000 C   0  0
   38.8805  -55.2318    0.0000 C   0  0  1  0  0  0
   39.1288  -56.0214    0.0000 C   0  0  1  0  0  0
   42.4046  -55.2421    0.0000 N   0  0
   41.4495  -56.3111    0.0000 O   0  0
   41.9460  -53.8801    0.0000 C   0  0
   38.0943  -54.9766    0.0000 C   0  0
   38.6391  -56.6835    0.0000 O   0  0
   42.5736  -54.4318    0.0000 C   0  0
   42.1081  -53.0697    0.0000 C   0  0
   37.4805  -55.5283    0.0000 O   0  0
   43.3598  -54.1732    0.0000 O   0  0
   36.6564  -55.5283    0.0000 P   0  0
   35.8322  -55.5283    0.0000 O   0  0
   36.6529  -56.3525    0.0000 O   0  0
   36.6529  -54.7042    0.0000 O   0  0
   35.0046  -55.5283    0.0000 P   0  0
   34.1805  -55.5283    0.0000 O   0  0
   35.0012  -56.3525    0.0000 O   0  0
   35.0012  -54.7042    0.0000 O   0  0
   33.4805  -55.9318    0.0000 C   0  0  3  0  0  0
   33.4736  -56.7456    0.0000 C   0  0
   32.7805  -55.5249    0.0000 O   0  0
   32.7667  -57.1490    0.0000 C   0  0  2  0  0  0
   32.0736  -55.9214    0.0000 C   0  0  1  0  0  0
   32.0667  -56.7352    0.0000 C   0  0  1  0  0  0
   32.7598  -57.9732    0.0000 O   0  0
   31.3770  -55.5180    0.0000 C   0  0
   31.3495  -57.1387    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  1
 31 34  1  6
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11923

> <Synonyms>
dTDP-D-olivose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-olivose

> <Canonical_Smiles>
C[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8812

> <Molecular_Formula>
C16H26N2O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.085932

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    4.3500  -11.7708    0.0000 C   0  0
    4.3500  -12.6000    0.0000 C   0  0
    5.0704  -13.0167    0.0000 C   0  0
    5.7865  -12.6000    0.0000 C   0  0
    5.7865  -11.7708    0.0000 C   0  0
    5.0704  -11.3583    0.0000 C   0  0
    5.0625  -10.5292    0.0000 C   0  0
    5.7792  -10.1083    0.0000 O   0  0
    4.3417  -10.1125    0.0000 O   0  0
    5.0625  -13.8458    0.0000 C   0  0
    5.7792  -14.2583    0.0000 C   0  0
    4.3417  -14.2542    0.0000 C   0  0
  6  1  1  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 10 12  2  0
M  END
> <Source_Id>
C11924
HMDB04586
LMPR0102090041

> <Synonyms>
Perillic acid
Perillic acid
LMPR0102090041

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Perillic acid

> <Canonical_Smiles>
CC(=C)C1CCC(=CC1)C(=O)O

> <MMDid>
8813

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
    5.7678  -15.9277    0.0000 C   0  0  2  0  0  0
    6.5574  -15.6691    0.0000 N   0  0
    5.1230  -15.4553    0.0000 O   0  0
    5.5230  -16.7380    0.0000 C   0  0
    7.1781  -16.2208    0.0000 C   0  0
    6.7299  -14.8587    0.0000 C   0  0
    4.4471  -15.9484    0.0000 C   0  0  1  0  0  0
    4.6954  -16.7380    0.0000 C   0  0  1  0  0  0
    7.9712  -15.9587    0.0000 N   0  0
    7.0161  -17.0277    0.0000 O   0  0
    7.5126  -14.5967    0.0000 C   0  0
    3.6609  -15.6932    0.0000 C   0  0
    4.2057  -17.4001    0.0000 O   0  0
    8.1402  -15.1484    0.0000 C   0  0
    7.6747  -13.7863    0.0000 C   0  0
    3.0471  -16.2449    0.0000 O   0  0
    8.9264  -14.8898    0.0000 O   0  0
    2.2230  -16.2449    0.0000 P   0  0
    1.3988  -16.2449    0.0000 O   0  0
    2.2195  -17.0691    0.0000 O   0  0
    2.2195  -15.4208    0.0000 O   0  0
    0.5712  -16.2449    0.0000 P   0  0
   -0.2529  -16.2449    0.0000 O   0  0
    0.5678  -17.0691    0.0000 O   0  0
    0.5678  -15.4208    0.0000 O   0  0
   -0.9529  -16.6484    0.0000 C   0  0  3  0  0  0
   -0.9598  -17.4622    0.0000 C   0  0  1  0  0  0
   -1.6529  -16.2415    0.0000 O   0  0
   -1.6667  -17.8656    0.0000 C   0  0  2  0  0  0
   -0.2460  -17.8794    0.0000 O   0  0
   -2.3598  -16.6380    0.0000 C   0  0  1  0  0  0
   -2.3667  -17.4518    0.0000 C   0  0  1  0  0  0
   -1.6736  -18.6898    0.0000 N   0  0
   -3.0564  -16.2346    0.0000 C   0  0
   -3.0839  -17.8553    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  6
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11925

> <Synonyms>
dTDP-3-amino-3,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-amino-3,6-dideoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N)[C@@H]1O

> <MMDid>
8814

> <Molecular_Formula>
C16H27N3O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.096831

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   35.3553   -7.7611    0.0000 C   0  0  2  0  0  0
   36.1449   -7.5025    0.0000 N   0  0
   34.7105   -7.2887    0.0000 O   0  0
   35.1105   -8.5714    0.0000 C   0  0
   36.7656   -8.0542    0.0000 C   0  0
   36.3174   -6.6921    0.0000 C   0  0
   34.0346   -7.7818    0.0000 C   0  0  1  0  0  0
   34.2829   -8.5714    0.0000 C   0  0  1  0  0  0
   37.5587   -7.7921    0.0000 N   0  0
   36.6036   -8.8611    0.0000 O   0  0
   37.1001   -6.4301    0.0000 C   0  0
   33.2484   -7.5266    0.0000 C   0  0
   33.7932   -9.2335    0.0000 O   0  0
   37.7277   -6.9818    0.0000 C   0  0
   37.2622   -5.6197    0.0000 C   0  0
   32.6346   -8.0783    0.0000 O   0  0
   38.5139   -6.7232    0.0000 O   0  0
   31.8105   -8.0783    0.0000 P   0  0
   30.9863   -8.0783    0.0000 O   0  0
   31.8070   -8.9025    0.0000 O   0  0
   31.8070   -7.2542    0.0000 O   0  0
   30.1587   -8.0783    0.0000 P   0  0
   29.3346   -8.0783    0.0000 O   0  0
   30.1553   -8.9025    0.0000 O   0  0
   30.1553   -7.2542    0.0000 O   0  0
   28.6346   -8.4818    0.0000 C   0  0  3  0  0  0
   28.6277   -9.2956    0.0000 C   0  0  1  0  0  0
   27.9346   -8.0749    0.0000 O   0  0
   27.9208   -9.6990    0.0000 C   0  0  1  0  0  0
   29.3415   -9.7128    0.0000 O   0  0
   27.2277   -8.4714    0.0000 C   0  0  1  0  0  0
   27.2208   -9.2852    0.0000 C   0  0
   27.9139  -10.5232    0.0000 O   0  0
   26.5311   -8.0680    0.0000 C   0  0
   26.5036   -9.6887    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  1
 32 35  2  0
  7  8  1  0
 11 14  1  0
 31 32  1  0
M  END
> <Source_Id>
C11926

> <Synonyms>
dTDP-4-oxo-6-deoxy-D-allose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-6-deoxy-D-allose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)C1=O

> <MMDid>
8815

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   49.2637  -14.2861    0.0000 C   0  0  2  0  0  0
   50.0533  -14.0275    0.0000 N   0  0
   48.6189  -13.8137    0.0000 O   0  0
   49.0189  -15.0964    0.0000 C   0  0
   50.6740  -14.5792    0.0000 C   0  0
   50.2258  -13.2171    0.0000 C   0  0
   47.9430  -14.3068    0.0000 C   0  0  1  0  0  0
   48.1913  -15.0964    0.0000 C   0  0  1  0  0  0
   51.4671  -14.3171    0.0000 N   0  0
   50.5120  -15.3861    0.0000 O   0  0
   51.0085  -12.9551    0.0000 C   0  0
   47.1568  -14.0516    0.0000 C   0  0
   47.7016  -15.7585    0.0000 O   0  0
   51.6361  -13.5068    0.0000 C   0  0
   51.1706  -12.1447    0.0000 C   0  0
   46.5430  -14.6033    0.0000 O   0  0
   52.4223  -13.2482    0.0000 O   0  0
   45.7189  -14.6033    0.0000 P   0  0
   44.8947  -14.6033    0.0000 O   0  0
   45.7154  -15.4275    0.0000 O   0  0
   45.7154  -13.7792    0.0000 O   0  0
   44.0671  -14.6033    0.0000 P   0  0
   43.2430  -14.6033    0.0000 O   0  0
   44.0637  -15.4275    0.0000 O   0  0
   44.0637  -13.7792    0.0000 O   0  0
   42.5430  -15.0068    0.0000 C   0  0  3  0  0  0
   42.5361  -15.8206    0.0000 C   0  0
   41.8430  -14.5999    0.0000 O   0  0
   41.8292  -16.2240    0.0000 C   0  0  1  0  0  0
   41.1361  -14.9964    0.0000 C   0  0  2  0  0  0
   41.1292  -15.8102    0.0000 C   0  0
   41.8223  -17.0482    0.0000 O   0  0
   40.4395  -14.5930    0.0000 C   0  0
   40.4120  -16.2137    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11927

> <Synonyms>
dTDP-4-oxo-2,6-dideoxy-L-mannose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-2,6-dideoxy-L-mannose

> <Canonical_Smiles>
C[C@@H]1OC(C[C@H](O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8816

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   25.9803  -47.2152    0.0000 C   0  0  2  0  0  0
   26.7699  -46.9566    0.0000 N   0  0
   25.3355  -46.7428    0.0000 O   0  0
   25.7355  -48.0255    0.0000 C   0  0
   27.3906  -47.5083    0.0000 C   0  0
   26.9424  -46.1462    0.0000 C   0  0
   24.6596  -47.2359    0.0000 C   0  0  1  0  0  0
   24.9079  -48.0255    0.0000 C   0  0  1  0  0  0
   28.1837  -47.2462    0.0000 N   0  0
   27.2286  -48.3152    0.0000 O   0  0
   27.7251  -45.8842    0.0000 C   0  0
   23.8734  -46.9807    0.0000 C   0  0
   24.4182  -48.6876    0.0000 O   0  0
   28.3527  -46.4359    0.0000 C   0  0
   27.8872  -45.0738    0.0000 C   0  0
   23.2596  -47.5324    0.0000 O   0  0
   29.1389  -46.1773    0.0000 O   0  0
   22.4355  -47.5324    0.0000 P   0  0
   21.6113  -47.5324    0.0000 O   0  0
   22.4320  -48.3566    0.0000 O   0  0
   22.4320  -46.7083    0.0000 O   0  0
   20.7837  -47.5324    0.0000 P   0  0
   19.9596  -47.5324    0.0000 O   0  0
   20.7803  -48.3566    0.0000 O   0  0
   20.7803  -46.7083    0.0000 O   0  0
   19.2596  -47.9359    0.0000 C   0  0  3  0  0  0
   19.2527  -48.7497    0.0000 C   0  0
   18.5596  -47.5290    0.0000 O   0  0
   18.5458  -49.1531    0.0000 C   0  0  1  0  0  0
   17.8527  -47.9255    0.0000 C   0  0  1  0  0  0
   17.8458  -48.7393    0.0000 C   0  0
   18.5389  -49.9773    0.0000 O   0  0
   17.1561  -47.5221    0.0000 C   0  0
   17.1286  -49.1428    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  1
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11928

> <Synonyms>
dTDP-4-oxo-2,6-dideoxy-D-allose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-oxo-2,6-dideoxy-D-allose

> <Canonical_Smiles>
C[C@H]1OC(C[C@H](O)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8817

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 59 62  0  0  1  0            999 V2000
    3.3373  -10.9408    0.0000 N   0  0
    3.0269  -12.2568    0.0000 C   0  0  2  0  0  0
    2.0103  -10.9408    0.0000 C   0  0
    3.3407  -10.1773    0.0000 C   0  0
    2.3938  -11.8043    0.0000 O   0  0
    2.7910  -12.9679    0.0000 C   0  0  1  0  0  0
    2.0103  -10.1773    0.0000 C   0  0
    1.3433  -11.3269    0.0000 N   0  0
    2.6773   -9.7904    0.0000 N   0  0
    1.7792  -12.2464    0.0000 C   0  0  1  0  0  0
    2.0172  -12.9679    0.0000 C   0  0  1  0  0  0
    3.2366  -13.5795    0.0000 O   0  0
    1.3433   -9.7973    0.0000 C   0  0
    0.6909  -10.9408    0.0000 C   0  0
    1.0709  -12.0215    0.0000 C   0  0
    1.6302  -13.5141    0.0000 O   0  0
    0.6909  -10.1773    0.0000 N   0  0
    1.3433   -9.0336    0.0000 N   0  0
    0.0350  -12.5161    0.0000 O   0  0
    0.8254  -13.5072    0.0000 P   0  0
   -1.1782  -12.5298    0.0000 P   0  0
    0.8389  -12.7893    0.0000 O   0  0
    0.0868  -13.5245    0.0000 O   0  0
    0.8185  -14.2707    0.0000 O   0  0
   -1.1782  -14.1328    0.0000 O   0  0
   -1.1713  -11.7629    0.0000 O   0  0
   -1.9342  -12.5161    0.0000 O   0  0
   -1.1748  -15.6721    0.0000 P   0  0
   -0.3836  -15.6549    0.0000 O   0  0
   -1.1851  -16.5709    0.0000 O   0  0
   -1.9307  -15.6583    0.0000 O   0  0
    0.2695  -15.2825    0.0000 C   0  0
    0.9295  -15.6549    0.0000 C   0  0
    1.5819  -15.2825    0.0000 C   0  0
    0.9192  -16.3363    0.0000 C   0  0
    0.9123  -14.8741    0.0000 C   0  0
    2.2462  -15.6549    0.0000 C   0  0
    1.5819  -14.5224    0.0000 O   0  0
    2.8944  -15.2825    0.0000 N   0  0
    2.2462  -16.4191    0.0000 O   0  0
    3.5511  -15.6549    0.0000 C   0  0
    4.2111  -15.2825    0.0000 C   0  0
    4.8636  -15.6549    0.0000 C   0  0
    5.5244  -15.2825    0.0000 N   0  0
    4.8636  -16.4191    0.0000 O   0  0
    6.1761  -15.6549    0.0000 C   0  0
    6.8369  -15.2791    0.0000 C   0  0
    7.4893  -15.6549    0.0000 S   0  0
    8.1375  -16.0292    0.0000 C   0  0
    8.1375  -16.7776    0.0000 C   0  0
    8.7857  -15.6550    0.0000 O   0  0
    7.4895  -17.1469    0.0000 C   0  0
    7.4894  -17.8954    0.0000 C   0  0
    8.1376  -18.2697    0.0000 C   0  0
    8.7858  -17.8955    0.0000 C   0  0
    8.7858  -17.1470    0.0000 C   0  0
    8.1375  -19.0181    0.0000 C   0  0
    7.4893  -19.3923    0.0000 C   0  0
    8.7857  -19.3924    0.0000 C   0  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 48 49  1  0
  3  8  1  0
 49 50  1  0
  4  9  2  0
 49 51  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 50  2  0
 10 15  1  1
 54 57  1  0
 11 16  1  6
 57 58  2  0
 13 17  2  0
 57 59  1  0
M  END
> <Source_Id>
C11929

> <Synonyms>
Perillyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Perillyl-CoA

> <Canonical_Smiles>
CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
8818

> <Molecular_Formula>
C31H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.20403

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   17.7220   -3.1986    0.0000 C   0  0  2  0  0  0
   18.8866   -2.8150    0.0000 N   0  0
   16.7647   -2.4970    0.0000 O   0  0
   17.3564   -4.3964    0.0000 C   0  0
   19.8073   -3.6333    0.0000 C   0  0
   19.1466   -1.6171    0.0000 C   0  0
   15.7680   -3.2276    0.0000 C   0  0  1  0  0  0
   16.1329   -4.3964    0.0000 C   0  0  1  0  0  0
   20.9796   -3.2462    0.0000 N   0  0
   19.5661   -4.8277    0.0000 O   0  0
   20.3043   -1.2259    0.0000 C   0  0
   14.6026   -2.8516    0.0000 C   0  0
   15.4099   -5.3793    0.0000 O   0  0
   21.2319   -2.0443    0.0000 C   0  0
   20.5414   -0.0280    0.0000 C   0  0
   13.6971   -3.6658    0.0000 O   0  0
   22.3931   -1.6607    0.0000 O   0  0
   12.4772   -3.6658    0.0000 P   0  0
   11.2572   -3.6658    0.0000 O   0  0
   12.4695   -4.8858    0.0000 O   0  0
   12.4695   -2.4500    0.0000 O   0  0
   10.0337   -3.6658    0.0000 P   0  0
    8.8138   -3.6658    0.0000 O   0  0
   10.0262   -4.8858    0.0000 O   0  0
   10.0262   -2.4500    0.0000 O   0  0
    7.7763   -4.2651    0.0000 C   0  0  3  0  0  0
    7.7652   -5.4664    0.0000 C   0  0
    6.7430   -3.6624    0.0000 O   0  0
    6.7208   -6.0656    0.0000 C   0  0
    5.6944   -4.2505    0.0000 C   0  0  1  0  0  0
    5.6875   -5.4560    0.0000 C   0  0
    6.7098   -7.2857    0.0000 O   0  0
    4.6645   -3.6513    0.0000 C   0  0
    4.6245   -6.0512    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 30 33  1  1
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11930

> <Synonyms>
dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)C=C(O)C1=O

> <MMDid>
8819

> <Molecular_Formula>
C16H22N2O14P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.054632

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   40.3845  -72.9527    0.0000 C   0  0  2  0  0  0
   41.7158  -72.5191    0.0000 N   0  0
   39.2980  -72.1595    0.0000 O   0  0
   39.9730  -74.3214    0.0000 C   0  0
   42.7615  -73.4500    0.0000 C   0  0
   42.0049  -71.1546    0.0000 C   0  0
   38.1596  -72.9901    0.0000 C   0  0  1  0  0  0
   38.5788  -74.3214    0.0000 C   0  0  1  0  0  0
   44.0962  -73.0087    0.0000 N   0  0
   42.4870  -74.8069    0.0000 O   0  0
   43.3251  -70.7134    0.0000 C   0  0
   36.8359  -72.5599    0.0000 C   0  0
   37.7557  -75.4376    0.0000 O   0  0
   44.3819  -71.6401    0.0000 C   0  0
   43.5956  -69.3447    0.0000 C   0  0
   35.8013  -73.4866    0.0000 O   0  0
   45.7056  -71.2065    0.0000 O   0  0
   34.4147  -73.4866    0.0000 P   0  0
   33.0238  -73.4866    0.0000 O   0  0
   34.4070  -74.8775    0.0000 O   0  0
   34.4070  -72.1000    0.0000 O   0  0
   31.6337  -73.4866    0.0000 P   0  0
   30.2430  -73.4866    0.0000 O   0  0
   31.6262  -74.8775    0.0000 O   0  0
   31.6262  -72.1000    0.0000 O   0  0
   29.0638  -74.1693    0.0000 C   0  0  3  0  0  0
   29.0527  -75.5414    0.0000 C   0  0
   27.8846  -73.4832    0.0000 O   0  0
   27.8625  -76.2198    0.0000 C   0  0
   26.6944  -74.1547    0.0000 C   0  0  2  0  0  0
   26.6833  -75.5227    0.0000 C   0  0
   27.8514  -77.6107    0.0000 O   0  0
   25.5228  -73.4721    0.0000 C   0  0
   25.4745  -76.2053    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 30 33  1  6
 31 34  2  0
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11931

> <Synonyms>
dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)C=C(O)C1=O

> <MMDid>
8820

> <Molecular_Formula>
C16H22N2O14P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.054632

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    8.1225  -10.0142    0.0000 C   0  0  2  0  0  0
    9.1082   -9.6901    0.0000 N   0  0
    7.3135   -9.4244    0.0000 O   0  0
    7.8149  -11.0278    0.0000 C   0  0
    9.8835  -10.3828    0.0000 C   0  0
    9.3243   -8.6795    0.0000 C   0  0
    6.4689  -10.0390    0.0000 C   0  0  1  0  0  0
    6.7791  -11.0278    0.0000 C   0  0  1  0  0  0
   10.8750  -10.0529    0.0000 N   0  0
    9.6815  -11.3907    0.0000 O   0  0
   10.3017   -8.3497    0.0000 C   0  0
    5.4858   -9.7205    0.0000 C   0  0
    6.1670  -11.8590    0.0000 O   0  0
   11.0854   -9.0393    0.0000 C   0  0
   10.5039   -7.3361    0.0000 C   0  0
    4.7217  -10.4101    0.0000 O   0  0
   12.0685   -8.7152    0.0000 O   0  0
    3.6885  -10.4101    0.0000 P   0  0
    2.6582  -10.4101    0.0000 O   0  0
    3.6858  -11.4435    0.0000 O   0  0
    3.6858   -9.3831    0.0000 O   0  0
    1.6254  -10.4101    0.0000 P   0  0
    0.5953  -10.4101    0.0000 O   0  0
    1.6198  -11.4435    0.0000 O   0  0
    1.6198   -9.3831    0.0000 O   0  0
   -0.2798  -10.9173    0.0000 C   0  0  3  0  0  0
   -0.2881  -11.9335    0.0000 C   0  0
   -1.1550  -10.4076    0.0000 O   0  0
   -1.1715  -12.4374    0.0000 C   0  0
   -2.0384  -10.9032    0.0000 C   0  0  2  0  0  0
   -2.0466  -11.9226    0.0000 C   0  0  2  0  0  0
   -1.1798  -13.4708    0.0000 O   0  0
   -2.9110  -10.3993    0.0000 C   0  0
   -2.9440  -12.4266    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  6
 31 34  1  1
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C11932

> <Synonyms>
dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose

> <Canonical_Smiles>
C[C@@H]1OC(CC(=O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
8821

> <Molecular_Formula>
C16H24N2O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.070282

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    6.2303  -31.6069    0.0000 C   0  0  2  0  0  0
    7.0241  -31.3441    0.0000 N   0  0
    5.5814  -31.1345    0.0000 O   0  0
    5.9855  -32.4214    0.0000 C   0  0
    7.6490  -31.9000    0.0000 C   0  0
    7.1966  -30.5296    0.0000 C   0  0
    4.9055  -31.6318    0.0000 C   0  0  1  0  0  0
    5.1538  -32.4214    0.0000 C   0  0  1  0  0  0
    8.4462  -31.6421    0.0000 N   0  0
    7.4870  -32.7152    0.0000 O   0  0
    7.9835  -30.2717    0.0000 C   0  0
    4.1151  -31.3724    0.0000 C   0  0
    4.6641  -33.0918    0.0000 O   0  0
    8.6152  -30.8276    0.0000 C   0  0
    8.1497  -29.4572    0.0000 C   0  0
    3.4971  -31.9241    0.0000 O   0  0
    9.4056  -30.5648    0.0000 O   0  0
    2.6730  -31.9241    0.0000 P   0  0
    1.8405  -31.9241    0.0000 O   0  0
    2.6654  -32.7566    0.0000 O   0  0
    2.6654  -31.0958    0.0000 O   0  0
    1.0087  -31.9241    0.0000 P   0  0
    0.1846  -31.9241    0.0000 O   0  0
    1.0095  -32.7566    0.0000 O   0  0
    1.0095  -31.0958    0.0000 O   0  0
   -0.5237  -32.3318    0.0000 C   0  0  3  0  0  0
   -0.5306  -33.1539    0.0000 C   0  0  1  0  0  0
   -1.2279  -31.9249    0.0000 O   0  0
   -1.2417  -33.5531    0.0000 C   0  0  2  0  0  0
    0.1874  -33.5711    0.0000 O   0  0
   -1.9348  -32.3255    0.0000 C   0  0  1  0  0  0
   -1.9417  -33.1393    0.0000 C   0  0  1  0  0  0
   -1.2444  -34.3857    0.0000 N   0  0
   -2.6355  -31.9180    0.0000 C   0  0
   -2.6672  -33.5470    0.0000 O   0  0
   -1.9700  -34.7918    0.0000 C   0  0
   -0.5299  -34.8037    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  6
  7  8  1  0
 11 14  1  0
 31 32  1  0
 33 36  1  0
  1  2  1  1
 33 37  1  0
M  END
> <Source_Id>
C11933

> <Synonyms>
dTDP-D-mycaminose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-mycaminose

> <Canonical_Smiles>
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H]([C@@H]1O)N(C)C

> <MMDid>
8822

> <Molecular_Formula>
C18H31N3O14P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.128131

$$$$

  SciTegic01210910582D

 60 63  0  0  1  0            999 V2000
    1.9498   -1.9075    0.0000 N   0  0
    1.6353   -3.2443    0.0000 C   0  0  2  0  0  0
    0.6062   -1.9075    0.0000 C   0  0
    1.9532   -1.1315    0.0000 C   0  0
    0.9938   -2.7835    0.0000 O   0  0
    1.3952   -3.9679    0.0000 C   0  0  1  0  0  0
    0.6062   -1.1315    0.0000 C   0  0
   -0.0733   -2.2977    0.0000 N   0  0
    1.2815   -0.7404    0.0000 N   0  0
    0.3709   -3.2339    0.0000 C   0  0  1  0  0  0
    0.6131   -3.9679    0.0000 C   0  0  1  0  0  0
    1.8491   -4.5878    0.0000 O   0  0
   -0.0733   -0.7473    0.0000 C   0  0
   -0.7341   -1.9075    0.0000 C   0  0
   -0.3499   -3.0048    0.0000 C   0  0
    0.2177   -4.5224    0.0000 O   0  0
   -0.7341   -1.1315    0.0000 N   0  0
   -0.0733    0.0289    0.0000 N   0  0
   -1.4025   -3.5078    0.0000 O   0  0
   -0.5996   -4.5155    0.0000 P   0  0
   -2.6323   -3.5215    0.0000 P   0  0
   -0.5861   -3.7851    0.0000 O   0  0
   -1.3507   -4.5328    0.0000 O   0  0
   -0.6065   -5.2874    0.0000 O   0  0
   -2.6323   -5.1495    0.0000 O   0  0
   -2.6254   -2.7421    0.0000 O   0  0
   -3.4008   -3.5078    0.0000 O   0  0
   -2.6289   -6.7138    0.0000 P   0  0
   -1.8252   -6.6924    0.0000 O   0  0
   -2.6392   -7.6251    0.0000 O   0  0
   -3.3973   -6.6958    0.0000 O   0  0
   -1.1638   -6.3158    0.0000 C   0  0
   -0.4913   -6.6924    0.0000 C   0  0
    0.1694   -6.3158    0.0000 C   0  0
   -0.5016   -7.3863    0.0000 C   0  0
   -0.5085   -5.9033    0.0000 C   0  0
    0.8421   -6.6924    0.0000 C   0  0
    0.1694   -5.5432    0.0000 O   0  0
    1.5028   -6.3158    0.0000 N   0  0
    0.8421   -7.4691    0.0000 O   0  0
    2.1678   -6.6924    0.0000 C   0  0
    2.8403   -6.3158    0.0000 C   0  0
    3.5011   -6.6924    0.0000 C   0  0
    4.1744   -6.3158    0.0000 N   0  0
    3.5011   -7.4691    0.0000 O   0  0
    4.8345   -6.6924    0.0000 C   0  0
    5.5036   -6.3124    0.0000 C   0  0
    6.1685   -6.6924    0.0000 S   0  0
    6.8250   -7.0750    0.0000 C   0  0
    6.8250   -7.8360    0.0000 C   0  0
    7.4857   -6.6925    0.0000 O   0  0
    6.1686   -8.2094    0.0000 C   0  0
    6.1686   -8.9704    0.0000 C   0  0
    6.8251   -9.3488    0.0000 C   0  0
    7.4858   -8.9705    0.0000 C   0  0
    7.4858   -8.2095    0.0000 C   0  0
    6.8250  -10.1098    0.0000 C   0  0
    6.1685  -10.4882    0.0000 C   0  0
    7.4857  -10.4882    0.0000 C   0  0
    8.1413   -7.8293    0.0000 O   0  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 48 49  1  0
  3  8  1  0
 49 50  1  0
  4  9  2  0
 49 51  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 50  1  0
 10 15  1  1
 54 57  1  0
 11 16  1  6
 57 58  2  0
 13 17  2  0
 57 59  1  0
 13 18  1  0
 56 60  1  0
M  END
> <Source_Id>
C11934

> <Synonyms>
2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
8823

> <Molecular_Formula>
C31H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.214595

$$$$

  SciTegic01210910582D

 60 63  0  0  1  0            999 V2000
    7.4665  -12.9950    0.0000 N   0  0
    7.1520  -14.3318    0.0000 C   0  0  2  0  0  0
    6.1229  -12.9950    0.0000 C   0  0
    7.4699  -12.2190    0.0000 C   0  0
    6.5105  -13.8710    0.0000 O   0  0
    6.9119  -15.0554    0.0000 C   0  0  1  0  0  0
    6.1229  -12.2190    0.0000 C   0  0
    5.4434  -13.3852    0.0000 N   0  0
    6.7982  -11.8279    0.0000 N   0  0
    5.8876  -14.3214    0.0000 C   0  0  1  0  0  0
    6.1298  -15.0554    0.0000 C   0  0  1  0  0  0
    7.3658  -15.6753    0.0000 O   0  0
    5.4434  -11.8348    0.0000 C   0  0
    4.7826  -12.9950    0.0000 C   0  0
    5.1668  -14.0923    0.0000 C   0  0
    5.7344  -15.6099    0.0000 O   0  0
    4.7826  -12.2190    0.0000 N   0  0
    5.4434  -11.0586    0.0000 N   0  0
    4.1142  -14.5953    0.0000 O   0  0
    4.9171  -15.6030    0.0000 P   0  0
    2.8844  -14.6090    0.0000 P   0  0
    4.9306  -14.8726    0.0000 O   0  0
    4.1660  -15.6203    0.0000 O   0  0
    4.9102  -16.3749    0.0000 O   0  0
    2.8844  -16.2370    0.0000 O   0  0
    2.8913  -13.8296    0.0000 O   0  0
    2.1159  -14.5953    0.0000 O   0  0
    2.8878  -17.8013    0.0000 P   0  0
    3.6915  -17.7799    0.0000 O   0  0
    2.8775  -18.7126    0.0000 O   0  0
    2.1194  -17.7833    0.0000 O   0  0
    4.3529  -17.4033    0.0000 C   0  0
    5.0254  -17.7799    0.0000 C   0  0
    5.6861  -17.4033    0.0000 C   0  0
    5.0151  -18.4738    0.0000 C   0  0
    5.0082  -16.9908    0.0000 C   0  0
    6.3588  -17.7799    0.0000 C   0  0
    5.6861  -16.6307    0.0000 O   0  0
    7.0195  -17.4033    0.0000 N   0  0
    6.3588  -18.5566    0.0000 O   0  0
    7.6845  -17.7799    0.0000 C   0  0
    8.3570  -17.4033    0.0000 C   0  0
    9.0178  -17.7799    0.0000 C   0  0
    9.6911  -17.4033    0.0000 N   0  0
    9.0178  -18.5566    0.0000 O   0  0
   10.3512  -17.7799    0.0000 C   0  0
   11.0203  -17.3999    0.0000 C   0  0
   11.6852  -17.7799    0.0000 S   0  0
   12.3417  -18.1625    0.0000 C   0  0
   12.3417  -18.9235    0.0000 C   0  0
   13.0024  -17.7800    0.0000 O   0  0
   11.6853  -19.2969    0.0000 C   0  0
   11.6853  -20.0579    0.0000 C   0  0
   12.3418  -20.4363    0.0000 C   0  0
   13.0025  -20.0580    0.0000 C   0  0
   13.0025  -19.2970    0.0000 C   0  0
   12.3417  -21.1973    0.0000 C   0  0
   11.6852  -21.5757    0.0000 C   0  0
   13.0024  -21.5757    0.0000 C   0  0
   13.6580  -18.9168    0.0000 O   0  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 48 49  1  0
  3  8  1  0
 49 50  1  0
  4  9  2  0
 49 51  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 50  1  0
 10 15  1  1
 54 57  1  0
 11 16  1  6
 57 58  2  0
 13 17  2  0
 57 59  1  0
 13 18  1  0
 56 60  2  0
M  END
> <Source_Id>
C11935

> <Synonyms>
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA
 4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA

> <Canonical_Smiles>
CC(=C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)C(=O)C1

> <MMDid>
8824

> <Molecular_Formula>
C31H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
931.198945

$$$$

  SciTegic01210910582D

 61 63  0  0  1  0            999 V2000
   15.1040  -12.1200    0.0000 N   0  0
   14.7894  -13.4568    0.0000 C   0  0  2  0  0  0
   13.7562  -12.1200    0.0000 C   0  0
   15.1074  -11.3440    0.0000 C   0  0
   14.1480  -12.9960    0.0000 O   0  0
   14.5494  -14.1804    0.0000 C   0  0  1  0  0  0
   13.7562  -11.3440    0.0000 C   0  0
   13.0808  -12.5102    0.0000 N   0  0
   14.4357  -10.9529    0.0000 N   0  0
   13.5251  -13.4464    0.0000 C   0  0  1  0  0  0
   13.7631  -14.1804    0.0000 C   0  0  1  0  0  0
   15.0033  -14.8003    0.0000 O   0  0
   13.0808  -10.9598    0.0000 C   0  0
   12.4201  -12.1200    0.0000 C   0  0
   12.8043  -13.2173    0.0000 C   0  0
   13.3719  -14.7349    0.0000 O   0  0
   12.4201  -11.3440    0.0000 N   0  0
   13.0808  -10.1836    0.0000 N   0  0
   11.7517  -13.7203    0.0000 O   0  0
   12.5546  -14.7280    0.0000 P   0  0
   10.5218  -13.7340    0.0000 P   0  0
   12.5681  -13.9976    0.0000 O   0  0
   11.8035  -14.7453    0.0000 O   0  0
   12.5477  -15.4999    0.0000 O   0  0
   10.5218  -15.3620    0.0000 O   0  0
   10.5287  -12.9546    0.0000 O   0  0
    9.7533  -13.7203    0.0000 O   0  0
   10.5252  -16.9263    0.0000 P   0  0
   11.3289  -16.9049    0.0000 O   0  0
   10.5149  -17.8376    0.0000 O   0  0
    9.7568  -16.9083    0.0000 O   0  0
   11.9904  -16.5283    0.0000 C   0  0
   12.6587  -16.9049    0.0000 C   0  0
   13.3236  -16.5283    0.0000 C   0  0
   12.6484  -17.5988    0.0000 C   0  0
   12.6415  -16.1158    0.0000 C   0  0
   13.9962  -16.9049    0.0000 C   0  0
   13.3236  -15.7557    0.0000 O   0  0
   14.6569  -16.5283    0.0000 N   0  0
   13.9962  -17.6816    0.0000 O   0  0
   15.3220  -16.9049    0.0000 C   0  0
   15.9945  -16.5283    0.0000 C   0  0
   16.6553  -16.9049    0.0000 C   0  0
   17.3244  -16.5283    0.0000 N   0  0
   16.6553  -17.6816    0.0000 O   0  0
   17.9886  -16.9049    0.0000 C   0  0
   18.6578  -16.5249    0.0000 C   0  0
   19.3227  -16.9049    0.0000 S   0  0
   19.9792  -17.2875    0.0000 C   0  0
   19.9791  -18.0485    0.0000 C   0  0
   20.6357  -16.9050    0.0000 O   0  0
   19.3228  -18.4219    0.0000 C   0  0
   19.3228  -19.1829    0.0000 C   0  0
   19.9793  -19.5613    0.0000 C   0  0
   20.6358  -19.1830    0.0000 C   0  0
   19.9792  -20.3223    0.0000 C   0  0
   19.3227  -20.7007    0.0000 C   0  0
   20.6357  -20.7007    0.0000 C   0  0
   21.2965  -19.5614    0.0000 C   0  0
   21.9530  -19.1830    0.0000 O   0  0
   21.2964  -20.3224    0.0000 O   0  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 48 49  1  0
  3  8  1  0
 49 50  1  0
  4  9  2  0
 49 51  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  8 14  2  0
 54 56  1  0
 10 15  1  1
 56 57  2  0
 11 16  1  6
 56 58  1  0
 13 17  2  0
 55 59  1  0
 13 18  1  0
 59 60  2  0
 15 19  1  0
 59 61  1  0
M  END
> <Source_Id>
C11936

> <Synonyms>
3-Isopropenylpimelyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Isopropenylpimelyl-CoA

> <Canonical_Smiles>
CC(=C)C(CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)CC(=O)O

> <MMDid>
8825

> <Molecular_Formula>
C31H50N7O19P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.20951

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   12.0661   -9.1138    0.0000 C   0  0  1  0  0  0
   12.7764   -9.5276    0.0000 C   0  0
   11.3447   -9.5276    0.0000 C   0  0
   11.4753   -8.5327    0.0000 C   0  0
   12.6418   -8.5278    0.0000 O   0  0
   12.7764  -10.3559    0.0000 C   0  0
   11.3447  -10.3559    0.0000 C   0  0
   12.0661  -10.7739    0.0000 C   0  0  1  0  0  0
   12.0661  -11.6022    0.0000 C   0  0
   11.3482  -12.0160    0.0000 C   0  0
   12.7799  -12.0160    0.0000 C   0  0
   13.4959   -9.1165    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
  7  8  1  0
  2 12  2  0
M  END
> <Source_Id>
C11937
LMPR0102090042

> <Synonyms>
(1S,4R)-1-Hydroxy-2-oxolimonene
LMPR0102090042

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,4R)-1-Hydroxy-2-oxolimonene

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1

> <MMDid>
8826

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    8.6174  -10.2281    0.0000 C   0  0
    8.6174  -11.0541    0.0000 C   0  0
    7.8970  -10.6415    0.0000 C   0  0
    7.9039   -9.8155    0.0000 C   0  0
    7.9039  -11.4675    0.0000 C   0  0
    9.4400  -11.0541    0.0000 C   0  0
    9.1949  -11.6386    0.0000 C   0  0
    7.8970   -8.9929    0.0000 C   0  0
    7.1931  -11.0541    0.0000 C   0  0
    7.1748  -10.2239    0.0000 C   0  0
    8.6080   -8.5745    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4 10  2  0
  4  8  1  0
  5  9  1  0
  5  3  1  0
 10  9  1  0
  8 11  1  0
M  END
> <Source_Id>
C11938
LMPR0102120022

> <Synonyms>
Myrtenol
LMPR0102120022

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Myrtenol

> <Canonical_Smiles>
CC1(C)C2CC=C(CO)C1C2

> <MMDid>
8827

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    8.1132   -8.9781    0.0000 C   0  0
    8.1132   -9.8041    0.0000 C   0  0
    7.3928   -9.3915    0.0000 C   0  0
    7.3997   -8.5655    0.0000 C   0  0
    7.3997  -10.2175    0.0000 C   0  0
    8.9358   -9.8041    0.0000 C   0  0
    8.6907  -10.3886    0.0000 C   0  0
    7.3928   -7.7429    0.0000 C   0  0
    6.6889   -9.8041    0.0000 C   0  0
    6.6706   -8.9739    0.0000 C   0  0
    8.1038   -7.3245    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4 10  2  0
  4  8  1  0
  5  9  1  0
  5  3  1  0
 10  9  1  0
  8 11  2  0
M  END
> <Source_Id>
C11939
LMPR0102120023

> <Synonyms>
Myrtenal
LMPR0102120023

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Myrtenal

> <Canonical_Smiles>
CC1(C)C2CC=C(C=O)C1C2

> <MMDid>
8828

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    8.2049  -10.9365    0.0000 C   0  0
    8.2049  -11.7625    0.0000 C   0  0
    7.4845  -11.3499    0.0000 C   0  0
    7.4914  -10.5239    0.0000 C   0  0
    7.4914  -12.1759    0.0000 C   0  0
    9.0275  -11.7625    0.0000 C   0  0
    8.7824  -12.3470    0.0000 C   0  0
    7.4845   -9.7013    0.0000 C   0  0
    6.7806  -11.7625    0.0000 C   0  0
    6.7623  -10.9323    0.0000 C   0  0
    8.1955   -9.2828    0.0000 O   0  0
    6.7666   -9.2948    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4 10  2  0
  4  8  1  0
  5  9  1  0
  5  3  1  0
 10  9  1  0
  8 11  1  0
  1  2  1  0
  8 12  2  0
M  END
> <Source_Id>
C11940
LMPR0102120024

> <Synonyms>
Myrtenic acid
LMPR0102120024

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Myrtenic acid

> <Canonical_Smiles>
CC1(C)C2CC=C(C1C2)C(=O)O

> <MMDid>
8829

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    8.6507   -9.3281    0.0000 C   0  0
    8.6507  -10.1541    0.0000 C   0  0
    7.9303   -9.7415    0.0000 C   0  0
    7.9372   -8.9155    0.0000 C   0  0
    7.9372  -10.5675    0.0000 C   0  0
    9.4733  -10.1541    0.0000 C   0  0
    9.2282  -10.7386    0.0000 C   0  0
    7.9303   -8.0929    0.0000 C   0  0
    7.2264  -10.1541    0.0000 C   0  0
    7.2081   -9.3239    0.0000 C   0  0
    6.4918   -8.9147    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  4 10  1  0
  4  8  2  0
  5  9  1  0
  5  3  1  0
 10  9  1  0
 10 11  1  0
M  END
> <Source_Id>
C11941
LMPR0102120025

> <Synonyms>
Pinocarveol
LMPR0102120025

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pinocarveol

> <Canonical_Smiles>
CC1(C)C2CC(O)C(=C)C1C2

> <MMDid>
8830

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   15.5959  -13.7750    0.0000 C   0  0
   15.5959  -14.6042    0.0000 C   0  0
   16.3162  -15.0167    0.0000 C   0  0
   17.0324  -14.6042    0.0000 C   0  0
   17.0324  -13.7750    0.0000 C   0  0
   16.3162  -13.3584    0.0000 C   0  0
   16.3083  -12.5292    0.0000 C   0  0
   16.3083  -15.8459    0.0000 C   0  0
   15.5875  -16.2583    0.0000 C   0  0
   17.0250  -16.2625    0.0000 C   0  0
   17.0230  -12.1099    0.0000 O   0  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  2  3  1  0
  3  8  1  0
  3  4  2  0
  8  9  1  0
  5  6  1  0
  8 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C11942

> <Synonyms>
trans-2-Methyl-5-isopropylhexa-2,5-dienal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Methyl-5-isopropylhexa-2,5-dienal

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(/C)\C=O

> <MMDid>
8831

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    4.9416  -11.1500    0.0000 C   0  0
    5.6583  -11.5625    0.0000 C   0  0
    4.2208  -11.5583    0.0000 C   0  0
    4.2166  -12.3875    0.0000 C   0  0
    4.9333  -12.8041    0.0000 C   0  0
    5.6500  -12.3833    0.0000 C   0  0
    4.9291  -13.6333    0.0000 C   0  0
    4.2083  -14.0416    0.0000 C   0  0
    5.6458  -14.0458    0.0000 C   0  0
    4.9333  -10.3250    0.0000 C   0  0
    4.2167   -9.9125    0.0000 O   0  0
    5.6458   -9.9083    0.0000 O   0  0
  5  7  1  0
  7  8  1  0
  3  4  1  0
  7  9  1  0
  1  2  1  0
  4  5  1  0
  1 10  1  0
  5  6  2  0
 10 11  1  0
  1  3  2  0
 10 12  2  0
M  END
> <Source_Id>
C11943

> <Synonyms>
trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(/C)\C(=O)O

> <MMDid>
8832

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   10.3167   -8.7875    0.0000 C   0  0
   10.3125   -9.6166    0.0000 C   0  0
    9.6041  -10.0875    0.0000 C   0  0
   10.9875  -10.0042    0.0000 C   0  0
   11.0334   -8.3709    0.0000 C   0  0
    9.5958   -8.3750    0.0000 C   0  0
    8.8791   -8.7834    0.0000 C   0  0
    8.1584   -8.3709    0.0000 C   0  0
    7.4375   -8.7792    0.0000 C   0  0
    8.1542   -7.5417    0.0000 C   0  0
    7.4333   -7.1250    0.0000 O   0  0
    8.8708   -7.1208    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  2  4  1  0
  7  8  2  0
  8  9  1  0
  1  5  2  0
  8 10  1  0
  2  3  1  0
 10 11  2  0
  1  6  1  0
 10 12  1  0
M  END
> <Source_Id>
C11944

> <Synonyms>
cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(\C)/C(=O)O

> <MMDid>
8833

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   10.7708   -5.8625    0.0000 C   0  0
   10.1264   -6.2297    0.0000 C   0  0
   10.1223   -6.9714    0.0000 C   0  0
   10.7625   -7.3458    0.0000 C   0  0
   11.4069   -6.9786    0.0000 C   0  0
   11.4111   -6.2369    0.0000 C   0  0
   10.7542   -8.0833    0.0000 C   0  0
   10.1125   -8.4500    0.0000 C   0  0
   11.3917   -8.4500    0.0000 C   0  0
   10.7708   -5.1167    0.0000 C   0  0
   11.4190   -4.7425    0.0000 O   0  0
   10.1958   -4.6917    0.0000 S   0  0
    6.0873   -0.0199    0.0000 N   0  0
    5.7769   -1.3234    0.0000 C   0  0  2  0  0  0
    4.7769   -0.0199    0.0000 C   0  0
    6.0907    0.7352    0.0000 C   0  0
    5.1563   -0.8751    0.0000 O   0  0
    5.5494   -2.0303    0.0000 C   0  0  1  0  0  0
    4.7769    0.7352    0.0000 C   0  0
    4.1183   -0.4061    0.0000 N   0  0
    5.4356    1.1180    0.0000 N   0  0
    4.5459   -1.3130    0.0000 C   0  0  1  0  0  0
    4.7838   -2.0303    0.0000 C   0  0  1  0  0  0
    5.9907   -2.6337    0.0000 O   0  0
    4.1183    1.1111    0.0000 C   0  0
    3.4700   -0.0199    0.0000 C   0  0
    3.8459   -1.0923    0.0000 C   0  0
    4.4011   -2.5682    0.0000 O   0  0
    3.4700    0.7352    0.0000 N   0  0
    4.1183    1.8622    0.0000 N   0  0
    2.8183   -1.5786    0.0000 O   0  0
    3.6045   -2.5613    0.0000 P   0  0
    1.6218   -1.5923    0.0000 P   0  0
    3.6597   -1.8475    0.0000 O   0  0
    2.8701   -2.5786    0.0000 O   0  0
    3.5976   -3.3165    0.0000 O   0  0
    1.6218   -3.1786    0.0000 O   0  0
    1.6287   -0.8337    0.0000 O   0  0
    0.8700   -1.5786    0.0000 O   0  0
    1.6252   -4.7096    0.0000 P   0  0
    2.4080   -4.6924    0.0000 O   0  0
    1.6149   -5.5958    0.0000 O   0  0
    0.8735   -4.6958    0.0000 O   0  0
    3.0528   -4.3199    0.0000 C   0  0
    3.7045   -4.6924    0.0000 C   0  0
    4.3528   -4.3199    0.0000 C   0  0
    3.6942   -5.3613    0.0000 C   0  0
    3.6873   -3.9199    0.0000 C   0  0
    5.0045   -4.6924    0.0000 C   0  0
    4.3528   -3.5682    0.0000 O   0  0
    5.6528   -4.3199    0.0000 N   0  0
    5.0045   -5.4441    0.0000 O   0  0
    6.3011   -4.6924    0.0000 C   0  0
    6.9528   -4.3199    0.0000 C   0  0
    7.6011   -4.6924    0.0000 C   0  0
    8.2494   -4.3199    0.0000 N   0  0
    7.6011   -5.4441    0.0000 O   0  0
    8.9011   -4.6924    0.0000 C   0  0
    9.5494   -4.3165    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  1  2  2  0
 12 10  1  0
 10  1  1  0
 10 11  2  0
 18 24  1  6
 19 25  1  0
 20 26  2  0
 22 27  1  1
 23 28  1  6
 25 29  2  0
 25 30  1  0
 27 31  1  0
 28 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  0
 33 38  1  0
 33 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
 59 12  1  0
 19 21  1  0
 22 23  1  0
 26 29  1  0
 14 13  1  1
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
M  END
> <Source_Id>
C11945

> <Synonyms>
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(/C)\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
8834

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   16.8951   -7.5738    0.0000 C   0  0
   16.2351   -7.9467    0.0000 C   0  0
   17.5475   -7.9609    0.0000 C   0  0
   15.5826   -7.5596    0.0000 C   0  0
   17.5394   -8.7174    0.0000 C   0  0
   18.2082   -7.5879    0.0000 C   0  0
   15.5908   -6.7996    0.0000 C   0  0
   14.9262   -7.9326    0.0000 C   0  0
   16.8788   -9.0862    0.0000 C   0  0
   18.1877   -9.1003    0.0000 C   0  0
   16.2533   -6.4252    0.0000 O   0  0
   14.9352   -6.4132    0.0000 S   0  0
   10.7373   -1.6491    0.0000 N   0  0
   10.4269   -2.9818    0.0000 C   0  0  2  0  0  0
    9.3978   -1.6491    0.0000 C   0  0
   10.7407   -0.8815    0.0000 C   0  0
    9.7855   -2.5251    0.0000 O   0  0
   10.1869   -3.6971    0.0000 C   0  0  1  0  0  0
    9.3978   -0.8815    0.0000 C   0  0
    8.7267   -2.0394    0.0000 N   0  0
   10.0732   -0.4904    0.0000 N   0  0
    9.1667   -2.9714    0.0000 C   0  0  1  0  0  0
    9.4047   -3.6971    0.0000 C   0  0  1  0  0  0
   10.6366   -4.3170    0.0000 O   0  0
    8.7267   -0.4973    0.0000 C   0  0
    8.0659   -1.6491    0.0000 C   0  0
    8.4501   -2.7423    0.0000 C   0  0
    9.0136   -4.2516    0.0000 O   0  0
    8.0659   -0.8815    0.0000 N   0  0
    8.7267    0.2747    0.0000 N   0  0
    7.4017   -3.2411    0.0000 O   0  0
    8.2004   -4.2447    0.0000 P   0  0
    6.1760   -3.2548    0.0000 P   0  0
    8.2139   -3.5184    0.0000 O   0  0
    7.4535   -4.2620    0.0000 O   0  0
    8.1935   -5.0165    0.0000 O   0  0
    6.1760   -4.8745    0.0000 O   0  0
    6.1829   -2.4796    0.0000 O   0  0
    5.4117   -3.2411    0.0000 O   0  0
    6.1794   -6.4304    0.0000 P   0  0
    6.9789   -6.4132    0.0000 O   0  0
    6.1691   -7.3376    0.0000 O   0  0
    5.4152   -6.4166    0.0000 O   0  0
    7.6404   -6.0367    0.0000 C   0  0
    8.3087   -6.4132    0.0000 C   0  0
    8.9653   -6.0367    0.0000 C   0  0
    8.2942   -7.1030    0.0000 C   0  0
    8.2873   -5.6241    0.0000 C   0  0
    9.6379   -6.4132    0.0000 C   0  0
    8.9653   -5.2682    0.0000 O   0  0
   10.2903   -6.0367    0.0000 N   0  0
    9.6379   -7.1858    0.0000 O   0  0
   10.9553   -6.4132    0.0000 C   0  0
   11.6236   -6.0367    0.0000 C   0  0
   12.2803   -6.4132    0.0000 C   0  0
   12.9494   -6.0367    0.0000 N   0  0
   12.2803   -7.1858    0.0000 O   0  0
   13.6053   -6.4132    0.0000 C   0  0
   14.2744   -6.0333    0.0000 C   0  0
  7 12  1  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  1  2  1  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  6
 19 25  1  0
 20 26  2  0
 22 27  1  1
 23 28  1  6
 25 29  2  0
 25 30  1  0
 27 31  1  0
 28 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  0
 33 38  1  0
 33 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
 59 12  1  0
 19 21  1  0
 22 23  1  0
 26 29  1  0
 14 13  1  1
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
M  END
> <Source_Id>
C11946

> <Synonyms>
cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
8835

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   12.4666   -7.1958    0.0000 C   0  0  3  0  0  0
   11.8056   -7.5714    0.0000 C   0  0  3  0  0  0
   11.8015   -8.3339    0.0000 C   0  0
   12.4583   -8.7166    0.0000 C   0  0
   13.1194   -8.3411    0.0000 C   0  0
   13.1236   -7.5827    0.0000 C   0  0
   12.4500   -9.4750    0.0000 C   0  0
   11.7917   -9.8500    0.0000 C   0  0
   13.1042   -9.8500    0.0000 C   0  0
   12.4666   -6.4334    0.0000 C   0  0
   13.1315   -6.0467    0.0000 O   0  0
   11.8750   -5.9959    0.0000 S   0  0
    7.6623   -1.2032    0.0000 N   0  0
    7.3436   -2.5401    0.0000 C   0  0  2  0  0  0
    6.3186   -1.2032    0.0000 C   0  0
    7.6657   -0.4273    0.0000 C   0  0
    6.7063   -2.0793    0.0000 O   0  0
    7.1077   -3.2636    0.0000 C   0  0  1  0  0  0
    6.3186   -0.4273    0.0000 C   0  0
    5.6391   -1.5978    0.0000 N   0  0
    6.9939   -0.0362    0.0000 N   0  0
    6.0792   -2.5297    0.0000 C   0  0  1  0  0  0
    6.3255   -3.2636    0.0000 C   0  0  1  0  0  0
    7.5615   -3.8837    0.0000 O   0  0
    5.6391   -0.0431    0.0000 C   0  0
    4.9742   -1.2032    0.0000 C   0  0
    5.3626   -2.3048    0.0000 C   0  0
    5.9303   -3.8182    0.0000 O   0  0
    4.9742   -0.4273    0.0000 N   0  0
    5.6391    0.7289    0.0000 N   0  0
    4.3058   -2.8036    0.0000 O   0  0
    5.1128   -3.8113    0.0000 P   0  0
    3.0801   -2.8173    0.0000 P   0  0
    5.1722   -3.0767    0.0000 O   0  0
    4.3618   -3.8286    0.0000 O   0  0
    5.1059   -4.5832    0.0000 O   0  0
    3.0801   -4.4453    0.0000 O   0  0
    3.0870   -2.0379    0.0000 O   0  0
    2.3075   -2.8036    0.0000 O   0  0
    3.0835   -6.0138    0.0000 P   0  0
    3.8872   -5.9966    0.0000 O   0  0
    3.0732   -6.9250    0.0000 O   0  0
    2.3110   -6.0000    0.0000 O   0  0
    4.5486   -5.6157    0.0000 C   0  0
    5.2170   -5.9966    0.0000 C   0  0
    5.8820   -5.6157    0.0000 C   0  0
    5.2067   -6.6821    0.0000 C   0  0
    5.1998   -5.2032    0.0000 C   0  0
    6.5503   -5.9966    0.0000 C   0  0
    5.8820   -4.8432    0.0000 O   0  0
    7.2153   -5.6157    0.0000 N   0  0
    6.5503   -6.7691    0.0000 O   0  0
    7.8803   -5.9966    0.0000 C   0  0
    8.5486   -5.6157    0.0000 C   0  0
    9.2136   -5.9966    0.0000 C   0  0
    9.8786   -5.6157    0.0000 N   0  0
    9.2136   -6.7691    0.0000 O   0  0
   10.5469   -5.9966    0.0000 C   0  0
   11.2119   -5.6123    0.0000 C   0  0
   11.1486   -7.1886    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  6  1  4
  4  7  1  0
  7  8  1  0
  7  9  1  0
  1  2  1  0
 12 10  1  0
 10  1  1  0
 10 11  2  0
 18 24  1  6
 19 25  1  0
 20 26  2  0
 22 27  1  1
 23 28  1  6
 25 29  2  0
 25 30  1  0
 27 31  1  0
 28 32  1  0
 31 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  0
 33 38  1  0
 33 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  0
 49 51  1  0
 49 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
 59 12  1  0
 19 21  1  0
 22 23  1  0
 26 29  1  0
 14 13  1  1
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
  2 60  1  4
M  END
> <Source_Id>
C11947

> <Synonyms>
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
8836

> <Molecular_Formula>
C31H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.230245

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   11.8625   -8.4917    0.0000 S   0  0
    7.6706   -3.7241    0.0000 N   0  0
    7.3519   -5.0526    0.0000 C   0  0  2  0  0  0
    6.3311   -3.7241    0.0000 C   0  0
    7.6740   -2.9523    0.0000 C   0  0
    6.7188   -4.5959    0.0000 O   0  0
    7.1202   -5.7720    0.0000 C   0  0  1  0  0  0
    6.3311   -2.9523    0.0000 C   0  0
    5.6600   -4.1144    0.0000 N   0  0
    7.0023   -2.5612    0.0000 N   0  0
    6.0959   -5.0422    0.0000 C   0  0  1  0  0  0
    6.3380   -5.7720    0.0000 C   0  0  1  0  0  0
    7.5699   -6.3879    0.0000 O   0  0
    5.6600   -2.5681    0.0000 C   0  0
    4.9992   -3.7241    0.0000 C   0  0
    5.3834   -4.8173    0.0000 C   0  0
    5.9469   -6.3224    0.0000 O   0  0
    4.9992   -2.9523    0.0000 N   0  0
    5.6600   -1.8003    0.0000 N   0  0
    4.3308   -5.3119    0.0000 O   0  0
    5.1337   -6.3155    0.0000 P   0  0
    3.1135   -5.3256    0.0000 P   0  0
    5.1930   -5.5892    0.0000 O   0  0
    4.3868   -6.3328    0.0000 O   0  0
    5.1268   -7.0873    0.0000 O   0  0
    3.1135   -6.9453    0.0000 O   0  0
    3.1204   -4.5545    0.0000 O   0  0
    2.3450   -5.3119    0.0000 O   0  0
    3.1169   -8.5096    0.0000 P   0  0
    3.9122   -8.4924    0.0000 O   0  0
    3.1024   -9.4125    0.0000 O   0  0
    2.3485   -8.4958    0.0000 O   0  0
    4.5736   -8.1116    0.0000 C   0  0
    5.2378   -8.4924    0.0000 C   0  0
    5.8986   -8.1116    0.0000 C   0  0
    5.2275   -9.1738    0.0000 C   0  0
    5.2206   -7.7032    0.0000 C   0  0
    6.5628   -8.4924    0.0000 C   0  0
    5.8986   -7.3432    0.0000 O   0  0
    7.2236   -8.1116    0.0000 N   0  0
    6.5628   -9.2566    0.0000 O   0  0
    7.8886   -8.4924    0.0000 C   0  0
    8.5528   -8.1116    0.0000 C   0  0
    9.2136   -8.4924    0.0000 C   0  0
    9.8744   -8.1116    0.0000 N   0  0
    9.2136   -9.2566    0.0000 O   0  0
   10.5428   -8.4924    0.0000 C   0  0
   11.2036   -8.1082    0.0000 C   0  0
   12.5125   -8.1125    0.0000 C   0  0
   13.1708   -8.4917    0.0000 C   0  0  3  0  0  0
   13.8250   -8.1125    0.0000 C   0  0
   14.4875   -8.4917    0.0000 C   0  0
   15.1417   -8.1125    0.0000 C   0  0
   15.8000   -8.4917    0.0000 C   0  0
   12.5104   -7.3511    0.0000 O   0  0
   13.1719   -9.2453    0.0000 C   0  0
   13.8240   -7.3511    0.0000 O   0  0
   15.1406   -7.3511    0.0000 C   0  0
   15.8018   -9.2489    0.0000 C   0  0
   16.4566   -8.1094    0.0000 C   0  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 22 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 38 40  1  0
 38 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  1  0
 47 48  1  0
 48  1  1  0
  8 10  1  0
 11 12  1  0
 15 18  1  0
  3  2  1  1
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  1 49  1  0
  7 13  1  6
 49 50  1  0
  8 14  1  0
 50 51  1  0
  9 15  2  0
 51 52  1  0
 11 16  1  1
 52 53  1  0
 12 17  1  6
 53 54  1  0
 14 18  2  0
 49 55  2  0
 14 19  1  0
 50 56  1  4
 16 20  1  0
 51 57  2  0
 17 21  1  0
 53 58  2  0
 20 22  1  0
 54 59  1  0
 21 23  1  0
 54 60  1  0
M  END
> <Source_Id>
C11948

> <Synonyms>
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
8837

> <Molecular_Formula>
C31H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.214595

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
    6.4750   -8.0959    0.0000 S   0  0
    2.3040   -3.3532    0.0000 N   0  0
    1.9894   -4.6776    0.0000 C   0  0  2  0  0  0
    0.9727   -3.3532    0.0000 C   0  0
    2.3074   -2.5856    0.0000 C   0  0
    1.3605   -4.2209    0.0000 O   0  0
    1.7577   -5.3928    0.0000 C   0  0  1  0  0  0
    0.9727   -2.5856    0.0000 C   0  0
    0.3058   -3.7436    0.0000 N   0  0
    1.6439   -2.1987    0.0000 N   0  0
    0.7376   -4.6672    0.0000 C   0  0  1  0  0  0
    0.9796   -5.3928    0.0000 C   0  0  1  0  0  0
    2.2074   -6.0087    0.0000 O   0  0
    0.3058   -2.2056    0.0000 C   0  0
   -0.3550   -3.3532    0.0000 C   0  0
    0.0292   -4.4423    0.0000 C   0  0
    0.5928   -5.9390    0.0000 O   0  0
   -0.3550   -2.5856    0.0000 N   0  0
    0.3058   -1.4420    0.0000 N   0  0
   -1.0150   -4.9369    0.0000 O   0  0
   -0.2163   -5.9321    0.0000 P   0  0
   -2.2282   -4.9506    0.0000 P   0  0
   -0.1611   -5.2100    0.0000 O   0  0
   -0.9632   -5.9494    0.0000 O   0  0
   -0.2232   -6.6998    0.0000 O   0  0
   -2.2282   -6.5619    0.0000 O   0  0
   -2.2213   -4.1795    0.0000 O   0  0
   -2.9925   -4.9369    0.0000 O   0  0
   -2.2248   -8.1138    0.0000 P   0  0
   -1.4295   -8.0966    0.0000 O   0  0
   -2.2351   -9.0166    0.0000 O   0  0
   -2.9890   -8.1000    0.0000 O   0  0
   -0.7764   -7.7199    0.0000 C   0  0
   -0.1163   -8.0966    0.0000 C   0  0
    0.5445   -7.7199    0.0000 C   0  0
   -0.1266   -8.7780    0.0000 C   0  0
   -0.1335   -7.3116    0.0000 C   0  0
    1.2045   -8.0966    0.0000 C   0  0
    0.5445   -6.9557    0.0000 O   0  0
    1.8653   -7.7199    0.0000 N   0  0
    1.2045   -8.8608    0.0000 O   0  0
    2.5219   -8.0966    0.0000 C   0  0
    3.1820   -7.7199    0.0000 C   0  0
    3.8428   -8.0966    0.0000 C   0  0
    4.4994   -7.7199    0.0000 N   0  0
    3.8428   -8.8608    0.0000 O   0  0
    5.1636   -8.0966    0.0000 C   0  0
    5.8202   -7.7165    0.0000 C   0  0
    7.1250   -7.7208    0.0000 C   0  0
    7.7792   -8.0958    0.0000 C   0  0
    8.4292   -7.7208    0.0000 C   0  0
    9.0875   -8.0958    0.0000 C   0  0
    9.7375   -7.7208    0.0000 C   0  0
    7.1229   -6.9636    0.0000 O   0  0
    8.4281   -6.9672    0.0000 C   0  0
    9.0885   -8.8531    0.0000 C   0  0
 16 20  1  0
 17 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 22 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 38 40  1  0
 38 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  1  0
 47 48  1  0
 48  1  1  0
  8 10  1  0
 11 12  1  0
 15 18  1  0
  3  2  1  1
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  1 49  1  0
  7 13  1  6
 49 50  1  0
  8 14  1  0
 50 51  1  0
  9 15  2  0
 51 52  1  0
 11 16  1  1
 52 53  1  0
 12 17  1  6
 49 54  2  0
 14 18  2  0
 51 55  2  0
 14 19  1  0
 52 56  1  0
M  END
> <Source_Id>
C11949

> <Synonyms>
3-Isopropylbut-3-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Isopropylbut-3-enoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
8838

> <Molecular_Formula>
C28H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.18838

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    5.8333   -9.9917    0.0000 O   0  0
    6.5500   -9.5792    0.0000 C   0  0
    7.2667   -9.9917    0.0000 C   0  0
    7.9833   -9.5792    0.0000 C   0  0
    8.7083   -9.9917    0.0000 C   0  0
    9.4208   -9.5792    0.0000 C   0  0
    6.5479   -8.7469    0.0000 O   0  0
    7.9823   -8.7506    0.0000 C   0  0
    8.7094  -10.8239    0.0000 C   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  2  7  2  0
  3  4  1  0
  4  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C11950
LMFA01020123

> <Synonyms>
3-Isopropylbut-3-enoic acid
LMFA01020123

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Isopropylbut-3-enoic acid

> <Canonical_Smiles>
CC(C)C(=C)CC(=O)O

> <MMDid>
8839

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    4.1916  -11.3875    0.0000 C   0  0
    4.1916  -12.2125    0.0000 C   0  0
    4.9078  -12.6250    0.0000 C   0  0  1  0  0  0
    5.6198  -12.2125    0.0000 C   0  0
    5.6198  -11.3875    0.0000 C   0  0
    4.9078  -10.9750    0.0000 C   0  0  2  0  0  0
    4.9000  -10.1500    0.0000 C   0  0
    4.9000  -13.4500    0.0000 C   0  0
    4.2750  -13.9292    0.0000 C   0  0
    5.6958  -13.8875    0.0000 C   0  0
    6.3291  -12.6250    0.0000 O   0  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  8  9  2  0
  3  4  1  0
  8 10  1  0
  4  5  1  0
  4 11  2  0
M  END
> <Source_Id>
C11951
LMPR0102090043

> <Synonyms>
(+)-cis-Isopulegone
LMPR0102090043

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-cis-Isopulegone

> <Canonical_Smiles>
C[C@@H]1CC[C@H](C(=C)C)C(=O)C1

> <MMDid>
8840

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
    8.6375   -6.5458    0.0000 C   0  0
    8.6375   -7.3750    0.0000 C   0  0
    9.3579   -7.7917    0.0000 C   0  0  1  0  0  0
   10.0740   -7.3750    0.0000 C   0  0
   10.0740   -6.5458    0.0000 C   0  0
    9.3579   -6.1333    0.0000 C   0  0  2  0  0  0
    9.3500   -5.3042    0.0000 C   0  0
    9.3500   -8.6208    0.0000 C   0  0
   10.0667   -9.0333    0.0000 C   0  0
    8.6292   -9.0292    0.0000 C   0  0
   10.7892   -7.7863    0.0000 O   0  0
  6  1  1  0
  6  7  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  1
  4  5  1  0
  8  9  1  0
  5  6  1  0
  8 10  1  0
  4 11  2  0
M  END
> <Source_Id>
C11952
LMPR0102090044

> <Synonyms>
(+)-Isomenthone
LMPR0102090044

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Isomenthone

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@@H](C)CC1=O

> <MMDid>
8841

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
   20.1333   -5.6583    0.0000 C   0  0  2  0  0  0
   20.5875   -5.9208    0.0000 O   0  0
   21.0419   -5.6588    0.0000 C   0  0  1  0  0  0
   21.0422   -5.1342    0.0000 C   0  0  2  0  0  0
   20.5880   -4.8717    0.0000 C   0  0  2  0  0  0
   20.1336   -5.1338    0.0000 C   0  0
   18.7620   -5.3958    0.0000 C   0  0
   18.3042   -5.6583    0.0000 C   0  0
   17.8459   -5.3938    0.0000 C   0  0
   17.3876   -5.6583    0.0000 C   0  0  2  0  0  0
   17.3876   -6.1875    0.0000 C   0  0  2  0  0  0
   19.2199   -5.6583    0.0000 C   0  0  1  0  0  0
   20.1341   -6.1914    0.0000 C   0  0
   19.6793   -5.3957    0.0000 O   0  0
   19.6747   -6.4540    0.0000 C   0  0  2  0  0  0
   19.2205   -6.1884    0.0000 C   0  0
   19.6718   -6.9803    0.0000 O   0  0
   17.8471   -6.4513    0.0000 C   0  0
   17.8471   -6.9790    0.0000 C   0  0
   18.3034   -7.2400    0.0000 C   0  0
   18.3005   -7.7668    0.0000 C   0  0
   19.2159   -7.2450    0.0000 C   0  0
   19.2130   -7.7718    0.0000 C   0  0  1  0  0  0
   18.7571   -8.0308    0.0000 C   0  0  1  0  0  0
   18.7534   -8.5551    0.0000 C   0  0
   19.2056   -8.8205    0.0000 C   0  0
   19.6615   -8.5615    0.0000 C   0  0
   19.6652   -8.0372    0.0000 C   0  0
   17.8459   -4.8646    0.0000 C   0  0
   16.9294   -5.3938    0.0000 O   0  0
   16.9297   -6.4526    0.0000 C   0  0
   17.8414   -8.0300    0.0000 C   0  0
   18.7500   -7.5000    0.0000 O   0  0
   19.2019   -9.3496    0.0000 O   0  0
   20.1180   -8.8293    0.0000 C   0  0
   18.7580   -6.9797    0.0000 O   0  0
   21.5006   -4.8698    0.0000 C   0  0
   21.5001   -5.9236    0.0000 C   0  0
   21.4998   -6.4527    0.0000 C   0  0
   21.9585   -5.6592    0.0000 C   0  0
   20.5882   -4.3425    0.0000 O   0  0
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
  5 41  1  6
M  END
> <Source_Id>
C11953

> <Synonyms>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone

> <Canonical_Smiles>
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C(/C)\[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C[C@H](O)[C@@H]1C

> <MMDid>
8842

> <Molecular_Formula>
C33H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.33492

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   20.1333  -13.5125    0.0000 C   0  0  2  0  0  0
   20.5875  -13.7750    0.0000 O   0  0
   21.0419  -13.5129    0.0000 C   0  0  1  0  0  0
   21.0422  -12.9884    0.0000 C   0  0  2  0  0  0
   20.5880  -12.7259    0.0000 C   0  0  2  0  0  0
   20.1336  -12.9879    0.0000 C   0  0
   18.7620  -13.2500    0.0000 C   0  0
   18.3042  -13.5125    0.0000 C   0  0
   17.8459  -13.2479    0.0000 C   0  0
   17.3876  -13.5125    0.0000 C   0  0  2  0  0  0
   17.3876  -14.0417    0.0000 C   0  0  2  0  0  0
   19.2199  -13.5125    0.0000 C   0  0  1  0  0  0
   20.1341  -14.0456    0.0000 C   0  0
   19.6793  -13.2499    0.0000 O   0  0
   19.6747  -14.3082    0.0000 C   0  0  2  0  0  0
   19.2205  -14.0426    0.0000 C   0  0
   19.6718  -14.8344    0.0000 O   0  0
   17.8471  -14.3055    0.0000 C   0  0
   17.8471  -14.8332    0.0000 C   0  0
   18.3034  -15.0941    0.0000 C   0  0
   18.3005  -15.6210    0.0000 C   0  0
   19.2159  -15.0992    0.0000 C   0  0
   19.2130  -15.6260    0.0000 C   0  0  1  0  0  0
   18.7571  -15.8850    0.0000 C   0  0  1  0  0  0
   18.7534  -16.4093    0.0000 C   0  0  1  0  0  0
   19.2056  -16.6746    0.0000 C   0  0
   19.6615  -16.4157    0.0000 C   0  0
   19.6652  -15.8913    0.0000 C   0  0
   17.8459  -12.7188    0.0000 C   0  0
   16.9294  -13.2479    0.0000 O   0  0
   16.9297  -14.3068    0.0000 C   0  0
   17.8414  -15.8841    0.0000 C   0  0
   18.7500  -15.3542    0.0000 O   0  0
   19.2019  -17.2038    0.0000 O   0  0
   20.1180  -16.6835    0.0000 C   0  0
   18.7580  -14.8339    0.0000 O   0  0
   21.5006  -12.7240    0.0000 C   0  0
   21.5001  -13.7777    0.0000 C   0  0
   21.4998  -14.3069    0.0000 C   0  0
   21.9585  -13.5134    0.0000 C   0  0
   17.8333  -16.4125    0.0000 O   0  0
   20.5882  -12.1967    0.0000 O   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
  5 42  1  6
  4  5  1  0
M  END
> <Source_Id>
C11954

> <Synonyms>
5-Oxoavermectin ''2b'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Oxoavermectin ''2b'' aglycone

> <Canonical_Smiles>
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C[C@H](O)[C@@H]1C

> <MMDid>
8843

> <Molecular_Formula>
C33H46O9

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.314185

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   21.0292  -22.3375    0.0000 C   0  0  2  0  0  0
   21.4833  -22.6000    0.0000 O   0  0
   21.9377  -22.3379    0.0000 C   0  0  1  0  0  0
   21.9380  -21.8134    0.0000 C   0  0  2  0  0  0
   21.4838  -21.5509    0.0000 C   0  0  2  0  0  0
   21.0294  -21.8129    0.0000 C   0  0
   19.6579  -22.0750    0.0000 C   0  0
   19.2000  -22.3375    0.0000 C   0  0
   18.7417  -22.0729    0.0000 C   0  0
   18.2835  -22.3375    0.0000 C   0  0  2  0  0  0
   18.2835  -22.8667    0.0000 C   0  0  2  0  0  0
   20.1157  -22.3375    0.0000 C   0  0  1  0  0  0
   21.0300  -22.8706    0.0000 C   0  0
   20.5751  -22.0749    0.0000 O   0  0
   20.5706  -23.1332    0.0000 C   0  0  2  0  0  0
   20.1163  -22.8676    0.0000 C   0  0
   20.5677  -23.6594    0.0000 O   0  0
   18.7430  -23.1305    0.0000 C   0  0
   18.7429  -23.6582    0.0000 C   0  0
   19.1992  -23.9191    0.0000 C   0  0
   19.1963  -24.4460    0.0000 C   0  0
   20.1117  -23.9242    0.0000 C   0  0
   20.1088  -24.4510    0.0000 C   0  0  1  0  0  0
   19.6529  -24.7100    0.0000 C   0  0  1  0  0  0
   19.6492  -25.2343    0.0000 C   0  0  1  0  0  0
   20.1015  -25.4996    0.0000 C   0  0  1  0  0  0
   20.5574  -25.2407    0.0000 C   0  0
   20.5611  -24.7163    0.0000 C   0  0
   18.7417  -21.5437    0.0000 C   0  0
   17.8252  -22.0729    0.0000 O   0  0
   17.8255  -23.1318    0.0000 C   0  0
   18.7373  -24.7091    0.0000 C   0  0
   19.6458  -24.1792    0.0000 O   0  0
   20.0978  -26.0288    0.0000 O   0  0
   21.0138  -25.5085    0.0000 C   0  0
   19.6539  -23.6589    0.0000 O   0  0
   22.3964  -21.5490    0.0000 C   0  0
   22.3959  -22.6027    0.0000 C   0  0
   22.3956  -23.1319    0.0000 C   0  0
   22.8543  -22.3384    0.0000 C   0  0
   18.7292  -25.2375    0.0000 O   0  0
   21.4841  -21.0217    0.0000 O   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
  5 42  1  6
  4  5  1  0
M  END
> <Source_Id>
C11955

> <Synonyms>
Avermectin B2b aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B2b aglycone

> <Canonical_Smiles>
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C[C@H](O)[C@@H]1C

> <MMDid>
8844

> <Molecular_Formula>
C33H48O9

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.329835

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   21.1500  -30.8083    0.0000 C   0  0  2  0  0  0
   21.6042  -31.0708    0.0000 O   0  0
   22.0586  -30.8088    0.0000 C   0  0  1  0  0  0
   22.0588  -30.2842    0.0000 C   0  0  2  0  0  0
   21.6047  -30.0217    0.0000 C   0  0  2  0  0  0
   21.1502  -30.2838    0.0000 C   0  0
   19.7787  -30.5458    0.0000 C   0  0
   19.3208  -30.8083    0.0000 C   0  0
   18.8626  -30.5438    0.0000 C   0  0
   18.4043  -30.8083    0.0000 C   0  0  2  0  0  0
   18.4043  -31.3375    0.0000 C   0  0  2  0  0  0
   20.2365  -30.8083    0.0000 C   0  0  1  0  0  0
   21.1508  -31.3414    0.0000 C   0  0
   20.6959  -30.5457    0.0000 O   0  0
   20.6914  -31.6040    0.0000 C   0  0  2  0  0  0
   20.2371  -31.3384    0.0000 C   0  0
   20.6885  -32.1303    0.0000 O   0  0
   18.8638  -31.6013    0.0000 C   0  0
   18.8638  -32.1290    0.0000 C   0  0
   19.3201  -32.3900    0.0000 C   0  0
   19.3172  -32.9168    0.0000 C   0  0
   20.2326  -32.3950    0.0000 C   0  0
   20.2297  -32.9218    0.0000 C   0  0  1  0  0  0
   19.7737  -33.1808    0.0000 C   0  0  1  0  0  0
   19.7701  -33.7051    0.0000 C   0  0  1  0  0  0
   20.2223  -33.9705    0.0000 C   0  0  1  0  0  0
   20.6782  -33.7115    0.0000 C   0  0
   20.6819  -33.1872    0.0000 C   0  0
   18.8626  -30.0146    0.0000 C   0  0
   17.9460  -30.5438    0.0000 O   0  0
   17.9463  -31.6026    0.0000 C   0  0
   18.8581  -33.1800    0.0000 C   0  0
   19.7667  -32.6500    0.0000 O   0  0
   20.2186  -34.4996    0.0000 O   0  0
   21.1346  -33.9793    0.0000 C   0  0
   19.7747  -32.1297    0.0000 O   0  0
   22.5172  -30.0198    0.0000 C   0  0
   22.5167  -31.0736    0.0000 C   0  0
   22.5165  -31.6027    0.0000 C   0  0
   22.9751  -30.8092    0.0000 C   0  0
   18.8500  -33.7083    0.0000 O   0  0
   20.6750  -34.7674    0.0000 C   0  0
   21.6049  -29.4925    0.0000 O   0  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
 34 42  1  0
  4  5  1  0
  5 43  1  6
  8  9  2  0
M  END
> <Source_Id>
C11956

> <Synonyms>
Avermectin A2b aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A2b aglycone

> <Canonical_Smiles>
CO[C@H]1[C@H]2OC\C\3=C/C=C/[C@H](C)[C@H](O)\C(=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C1C)[C@@]23O)\C

> <MMDid>
8845

> <Molecular_Formula>
C34H50O9

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.345485

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
   11.6375  -22.2542    0.0000 C   0  0  2  0  0  0
   12.0917  -22.5167    0.0000 O   0  0
   12.5461  -22.2546    0.0000 C   0  0  1  0  0  0
   12.5463  -21.7300    0.0000 C   0  0  2  0  0  0
   12.0922  -21.4675    0.0000 C   0  0  2  0  0  0
   11.6377  -21.7296    0.0000 C   0  0
   10.2662  -21.9917    0.0000 C   0  0
    9.8083  -22.2542    0.0000 C   0  0
    9.3501  -21.9896    0.0000 C   0  0
    8.8918  -22.2542    0.0000 C   0  0  2  0  0  0
    8.8918  -22.7833    0.0000 C   0  0  2  0  0  0
   10.7240  -22.2542    0.0000 C   0  0  1  0  0  0
   11.6383  -22.7872    0.0000 C   0  0
   11.1834  -21.9915    0.0000 O   0  0
   11.1789  -23.0499    0.0000 C   0  0  2  0  0  0
   10.7246  -22.7842    0.0000 C   0  0
   11.1760  -23.5761    0.0000 O   0  0
    9.3513  -23.0471    0.0000 C   0  0
    9.3513  -23.5748    0.0000 C   0  0
    9.8076  -23.8358    0.0000 C   0  0
    9.8047  -24.3626    0.0000 C   0  0
   10.7201  -23.8408    0.0000 C   0  0
   10.7172  -24.3677    0.0000 C   0  0  1  0  0  0
   10.2612  -24.6266    0.0000 C   0  0  1  0  0  0
   10.2576  -25.1510    0.0000 C   0  0  1  0  0  0
   10.7098  -25.4163    0.0000 C   0  0  1  0  0  0
   11.1657  -25.1573    0.0000 C   0  0
   11.1694  -24.6330    0.0000 C   0  0
    9.3501  -21.4604    0.0000 C   0  0
    8.4335  -21.9896    0.0000 O   0  0
    8.4338  -23.0485    0.0000 C   0  0
    9.3456  -24.6258    0.0000 C   0  0
   10.2542  -24.0958    0.0000 O   0  0
   10.7061  -25.9455    0.0000 O   0  0
   11.6221  -25.4251    0.0000 C   0  0
   10.2622  -23.5756    0.0000 O   0  0
   13.0047  -21.4657    0.0000 C   0  0
   13.0042  -22.5194    0.0000 C   0  0
   13.0040  -23.0486    0.0000 C   0  0
   13.4626  -22.2550    0.0000 C   0  0
    9.3375  -25.1542    0.0000 O   0  0
    7.0635  -22.2542    0.0000 C   0  0  1  0  0  0
    7.0635  -22.7833    0.0000 C   0  0  1  0  0  0
    7.5213  -23.0500    0.0000 C   0  0  2  0  0  0
    7.9792  -22.7833    0.0000 C   0  0
    7.9792  -22.2542    0.0000 C   0  0  1  0  0  0
    7.5213  -21.9917    0.0000 O   0  0
    6.6056  -21.9889    0.0000 C   0  0
    7.5213  -23.5792    0.0000 O   0  0
    6.6047  -23.0470    0.0000 O   0  0
    7.9796  -23.8438    0.0000 C   0  0
   12.0924  -20.9384    0.0000 O   0  0
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 23 22  1  6
 42 48  1  6
 10 11  1  0
 44 49  1  6
 11 18  1  0
 43 50  1  1
  5  6  1  0
 49 51  1  0
 46 30  1  1
  1  6  1  1
  5 52  1  6
M  END
> <Source_Id>
C11957

> <Synonyms>
Avermectin B2b monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B2b monosaccharide

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C\3/CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C\2/C)O[C@]6(C5)C[C@H](O)[C@H](C)[C@H](O6)C(C)C)[C@]34O)C)O[C@@H](C)[C@@H]1O

> <MMDid>
8846

> <Molecular_Formula>
C40H60O12

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.40848

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   11.9708  -31.3000    0.0000 C   0  0  2  0  0  0
   12.4250  -31.5625    0.0000 O   0  0
   12.8794  -31.3004    0.0000 C   0  0  1  0  0  0
   12.8797  -30.7759    0.0000 C   0  0  2  0  0  0
   12.4255  -30.5134    0.0000 C   0  0  2  0  0  0
   11.9711  -30.7754    0.0000 C   0  0
   10.5995  -31.0375    0.0000 C   0  0
   10.1417  -31.3000    0.0000 C   0  0
    9.6834  -31.0354    0.0000 C   0  0
    9.2251  -31.3000    0.0000 C   0  0  2  0  0  0
    9.2251  -31.8292    0.0000 C   0  0  2  0  0  0
   11.0574  -31.3000    0.0000 C   0  0  1  0  0  0
   11.9716  -31.8331    0.0000 C   0  0
   11.5168  -31.0374    0.0000 O   0  0
   11.5122  -32.0957    0.0000 C   0  0  2  0  0  0
   11.0580  -31.8301    0.0000 C   0  0
   11.5093  -32.6219    0.0000 O   0  0
    9.6846  -32.0930    0.0000 C   0  0
    9.6846  -32.6207    0.0000 C   0  0
   10.1409  -32.8816    0.0000 C   0  0
   10.1380  -33.4085    0.0000 C   0  0
   11.0534  -32.8867    0.0000 C   0  0
   11.0505  -33.4135    0.0000 C   0  0  1  0  0  0
   10.5946  -33.6725    0.0000 C   0  0  1  0  0  0
   10.5909  -34.1968    0.0000 C   0  0  1  0  0  0
   11.0431  -34.4622    0.0000 C   0  0  1  0  0  0
   11.4990  -34.2032    0.0000 C   0  0
   11.5027  -33.6788    0.0000 C   0  0
    9.6834  -30.5063    0.0000 C   0  0
    8.7669  -31.0354    0.0000 O   0  0
    8.7672  -32.0943    0.0000 C   0  0
    9.6789  -33.6716    0.0000 C   0  0
   10.5875  -33.1417    0.0000 O   0  0
   11.0394  -34.9913    0.0000 O   0  0
   11.9555  -34.4710    0.0000 C   0  0
   10.5955  -32.6214    0.0000 O   0  0
   13.3381  -30.5115    0.0000 C   0  0
   13.3376  -31.5652    0.0000 C   0  0
   13.3373  -32.0944    0.0000 C   0  0
   13.7960  -31.3009    0.0000 C   0  0
    9.6708  -34.2000    0.0000 O   0  0
   11.4958  -35.2591    0.0000 C   0  0
    7.3926  -31.3000    0.0000 C   0  0  1  0  0  0
    7.3926  -31.8292    0.0000 C   0  0  1  0  0  0
    7.8505  -32.0958    0.0000 C   0  0  2  0  0  0
    8.3083  -31.8292    0.0000 C   0  0
    8.3083  -31.3000    0.0000 C   0  0  1  0  0  0
    7.8505  -31.0375    0.0000 O   0  0
    6.9348  -31.0347    0.0000 C   0  0
    7.8505  -32.6250    0.0000 O   0  0
    6.9339  -32.0929    0.0000 O   0  0
    8.3088  -32.8896    0.0000 C   0  0
   12.4257  -29.9842    0.0000 O   0  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
 34 42  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 43 49  1  6
 11 18  1  0
 45 50  1  6
  5  6  1  0
 44 51  1  1
  1  6  1  1
 50 52  1  0
 47 30  1  1
  5 53  1  6
 12 16  1  0
M  END
> <Source_Id>
C11958

> <Synonyms>
Avermectin A2b monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A2b monosaccharide

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C\3/CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C\2/C)O[C@]6(C5)C[C@H](O)[C@H](C)[C@H](O6)C(C)C)[C@]34O)C)O[C@@H](C)[C@@H]1O

> <MMDid>
8847

> <Molecular_Formula>
C41H62O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.42413

$$$$

  SciTegic01210910582D

 62 68  0  0  1  0            999 V2000
    1.2042  -22.3125    0.0000 C   0  0  2  0  0  0
    1.6583  -22.5750    0.0000 O   0  0
    2.1127  -22.3129    0.0000 C   0  0  1  0  0  0
    2.1130  -21.7884    0.0000 C   0  0  2  0  0  0
    1.6588  -21.5259    0.0000 C   0  0  2  0  0  0
    1.2044  -21.7879    0.0000 C   0  0
   -0.1671  -22.0500    0.0000 C   0  0
   -0.6250  -22.3125    0.0000 C   0  0
   -1.0833  -22.0479    0.0000 C   0  0
   -1.5415  -22.3125    0.0000 C   0  0  2  0  0  0
   -1.5415  -22.8417    0.0000 C   0  0  2  0  0  0
    0.2907  -22.3125    0.0000 C   0  0  1  0  0  0
    1.2050  -22.8456    0.0000 C   0  0
    0.7501  -22.0499    0.0000 O   0  0
    0.7456  -23.1082    0.0000 C   0  0  2  0  0  0
    0.2913  -22.8426    0.0000 C   0  0
    0.7427  -23.6344    0.0000 O   0  0
   -1.0820  -23.1055    0.0000 C   0  0
   -1.0821  -23.6332    0.0000 C   0  0
   -0.6258  -23.8941    0.0000 C   0  0
   -0.6287  -24.4210    0.0000 C   0  0
    0.2867  -23.8992    0.0000 C   0  0
    0.2838  -24.4260    0.0000 C   0  0  1  0  0  0
   -0.1721  -24.6850    0.0000 C   0  0  1  0  0  0
   -0.1758  -25.2093    0.0000 C   0  0  1  0  0  0
    0.2765  -25.4746    0.0000 C   0  0  1  0  0  0
    0.7324  -25.2157    0.0000 C   0  0
    0.7361  -24.6913    0.0000 C   0  0
   -1.0833  -21.5188    0.0000 C   0  0
   -1.9998  -22.0479    0.0000 O   0  0
   -1.9995  -23.1068    0.0000 C   0  0
   -1.0877  -24.6841    0.0000 C   0  0
   -0.1792  -24.1542    0.0000 O   0  0
    0.2728  -26.0038    0.0000 O   0  0
    1.1888  -25.4835    0.0000 C   0  0
   -0.1711  -23.6339    0.0000 O   0  0
    2.5714  -21.5240    0.0000 C   0  0
    2.5709  -22.5777    0.0000 C   0  0
    2.5706  -23.1069    0.0000 C   0  0
    3.0293  -22.3134    0.0000 C   0  0
   -1.0958  -25.2125    0.0000 O   0  0
   -3.3699  -22.3125    0.0000 C   0  0  1  0  0  0
   -3.3699  -22.8417    0.0000 C   0  0  1  0  0  0
   -2.9120  -23.1083    0.0000 C   0  0  2  0  0  0
   -2.4542  -22.8417    0.0000 C   0  0
   -2.4542  -22.3125    0.0000 C   0  0  1  0  0  0
   -2.9120  -22.0500    0.0000 O   0  0
   -3.8277  -22.0472    0.0000 C   0  0
   -2.9120  -23.6375    0.0000 O   0  0
   -3.8286  -23.1054    0.0000 O   0  0
   -2.4537  -23.9021    0.0000 C   0  0
    1.6591  -20.9967    0.0000 O   0  0
   -5.2032  -23.3667    0.0000 C   0  0  1  0  0  0
   -5.2032  -23.8958    0.0000 C   0  0  1  0  0  0
   -4.7454  -24.1625    0.0000 C   0  0  2  0  0  0
   -4.2875  -23.8958    0.0000 C   0  0
   -4.2875  -23.3667    0.0000 C   0  0  1  0  0  0
   -4.7454  -23.1042    0.0000 O   0  0
   -5.6611  -23.1014    0.0000 C   0  0
   -4.7454  -24.6917    0.0000 O   0  0
   -5.6620  -24.1595    0.0000 O   0  0
   -4.2871  -24.9563    0.0000 C   0  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 23 22  1  6
 42 48  1  6
 10 11  1  0
 44 49  1  6
 11 18  1  0
 43 50  1  1
  5  6  1  0
 49 51  1  0
 46 30  1  1
  1  6  1  1
  5 52  1  6
 57 50  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 28 23  1  0
 53 59  1  6
 15 13  1  0
 55 60  1  6
  9 29  1  0
 54 61  1  1
 13  1  1  0
 60 62  1  0
M  END
> <Source_Id>
C11959
LMPK04000018

> <Synonyms>
Avermectin B2b
LMPK04000018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin B2b

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\C=C\3/C)O[C@]7(C6)C[C@H](O)[C@H](C)[C@H](O7)C(C)C)[C@]45O)C)O[C@@H](C)[C@@H
]1O

> <MMDid>
8848

> <Molecular_Formula>
C47H72O15

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.487125

$$$$

  SciTegic01210910582D

 63 69  0  0  1  0            999 V2000
    1.5375  -31.3583    0.0000 C   0  0  2  0  0  0
    1.9917  -31.6208    0.0000 O   0  0
    2.4461  -31.3588    0.0000 C   0  0  1  0  0  0
    2.4463  -30.8342    0.0000 C   0  0  2  0  0  0
    1.9922  -30.5717    0.0000 C   0  0  2  0  0  0
    1.5377  -30.8338    0.0000 C   0  0
    0.1662  -31.0958    0.0000 C   0  0
   -0.2917  -31.3583    0.0000 C   0  0
   -0.7499  -31.0938    0.0000 C   0  0
   -1.2082  -31.3583    0.0000 C   0  0  2  0  0  0
   -1.2082  -31.8875    0.0000 C   0  0  2  0  0  0
    0.6240  -31.3583    0.0000 C   0  0  1  0  0  0
    1.5383  -31.8914    0.0000 C   0  0
    1.0834  -31.0957    0.0000 O   0  0
    1.0789  -32.1540    0.0000 C   0  0  2  0  0  0
    0.6246  -31.8884    0.0000 C   0  0
    1.0760  -32.6803    0.0000 O   0  0
   -0.7487  -32.1513    0.0000 C   0  0
   -0.7487  -32.6790    0.0000 C   0  0
   -0.2924  -32.9400    0.0000 C   0  0
   -0.2953  -33.4668    0.0000 C   0  0
    0.6201  -32.9450    0.0000 C   0  0
    0.6172  -33.4718    0.0000 C   0  0  1  0  0  0
    0.1612  -33.7308    0.0000 C   0  0  1  0  0  0
    0.1576  -34.2551    0.0000 C   0  0  1  0  0  0
    0.6098  -34.5205    0.0000 C   0  0  1  0  0  0
    1.0657  -34.2615    0.0000 C   0  0
    1.0694  -33.7372    0.0000 C   0  0
   -0.7499  -30.5646    0.0000 C   0  0
   -1.6665  -31.0938    0.0000 O   0  0
   -1.6662  -32.1526    0.0000 C   0  0
   -0.7544  -33.7300    0.0000 C   0  0
    0.1542  -33.2000    0.0000 O   0  0
    0.6061  -35.0496    0.0000 O   0  0
    1.5221  -34.5293    0.0000 C   0  0
    0.1622  -32.6797    0.0000 O   0  0
    2.9047  -30.5698    0.0000 C   0  0
    2.9042  -31.6236    0.0000 C   0  0
    2.9040  -32.1527    0.0000 C   0  0
    3.3626  -31.3592    0.0000 C   0  0
   -0.7625  -34.2583    0.0000 O   0  0
    1.0625  -35.3174    0.0000 C   0  0
   -3.0407  -31.3583    0.0000 C   0  0  1  0  0  0
   -3.0407  -31.8875    0.0000 C   0  0  1  0  0  0
   -2.5829  -32.1542    0.0000 C   0  0  2  0  0  0
   -2.1250  -31.8875    0.0000 C   0  0
   -2.1250  -31.3583    0.0000 C   0  0  1  0  0  0
   -2.5829  -31.0958    0.0000 O   0  0
   -3.4986  -31.0931    0.0000 C   0  0
   -2.5829  -32.6833    0.0000 O   0  0
   -3.4995  -32.1512    0.0000 O   0  0
   -2.1246  -32.9479    0.0000 C   0  0
    1.9924  -30.0425    0.0000 O   0  0
   -4.8730  -32.4108    0.0000 C   0  0  1  0  0  0
   -4.8730  -32.9399    0.0000 C   0  0  1  0  0  0
   -4.4151  -33.2066    0.0000 C   0  0  2  0  0  0
   -3.9572  -32.9399    0.0000 C   0  0
   -3.9572  -32.4108    0.0000 C   0  0  1  0  0  0
   -4.4151  -32.1483    0.0000 O   0  0
   -5.3308  -32.1455    0.0000 C   0  0
   -4.4151  -33.7358    0.0000 O   0  0
   -5.3317  -33.2036    0.0000 O   0  0
   -3.9568  -34.0003    0.0000 C   0  0
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
 34 42  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 43 49  1  6
 11 18  1  0
 45 50  1  6
  5  6  1  0
 44 51  1  1
  1  6  1  1
 50 52  1  0
 47 30  1  1
  5 53  1  6
 12 16  1  0
 58 51  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 15 13  1  0
 54 60  1  6
  9 29  1  0
 56 61  1  6
 13  1  1  0
 55 62  1  1
 10 30  1  6
 61 63  1  0
M  END
> <Source_Id>
C11960
LMPK04000019

> <Synonyms>
Avermectin A2b
LMPK04000019

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin A2b

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\C=C\3/C)O[C@]7(C6)C[C@H](O)[C@H](C)[C@H](O7)C(C)C)[C@]45O)C)O[C@@H](C)[C@@
H]1O

> <MMDid>
8849

> <Molecular_Formula>
C48H74O15

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.502775

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   29.0292   -5.2667    0.0000 C   0  0  2  0  0  0
   29.4833   -5.5292    0.0000 O   0  0
   29.9377   -5.2671    0.0000 C   0  0  1  0  0  0
   29.9380   -4.7425    0.0000 C   0  0  2  0  0  0
   29.4838   -4.4800    0.0000 C   0  0
   29.0294   -4.7421    0.0000 C   0  0
   27.6579   -5.0042    0.0000 C   0  0
   27.2000   -5.2667    0.0000 C   0  0
   26.7417   -5.0021    0.0000 C   0  0
   26.2835   -5.2667    0.0000 C   0  0  2  0  0  0
   26.2835   -5.7958    0.0000 C   0  0  2  0  0  0
   28.1157   -5.2667    0.0000 C   0  0  1  0  0  0
   29.0300   -5.7997    0.0000 C   0  0
   28.5751   -5.0040    0.0000 O   0  0
   28.5706   -6.0624    0.0000 C   0  0  2  0  0  0
   28.1163   -5.7967    0.0000 C   0  0
   28.5677   -6.5886    0.0000 O   0  0
   26.7430   -6.0596    0.0000 C   0  0
   26.7429   -6.5873    0.0000 C   0  0
   27.1992   -6.8483    0.0000 C   0  0
   27.1963   -7.3751    0.0000 C   0  0
   28.1117   -6.8533    0.0000 C   0  0
   28.1088   -7.3802    0.0000 C   0  0  1  0  0  0
   27.6529   -7.6391    0.0000 C   0  0  1  0  0  0
   27.6492   -8.1635    0.0000 C   0  0
   28.1015   -8.4288    0.0000 C   0  0
   28.5574   -8.1698    0.0000 C   0  0
   28.5611   -7.6455    0.0000 C   0  0
   26.7417   -4.4729    0.0000 C   0  0
   25.8252   -5.0021    0.0000 O   0  0
   25.8255   -6.0610    0.0000 C   0  0
   26.7373   -7.6383    0.0000 C   0  0
   27.6458   -7.1083    0.0000 O   0  0
   28.0978   -8.9580    0.0000 O   0  0
   29.0138   -8.4376    0.0000 C   0  0
   27.6539   -6.5881    0.0000 O   0  0
   30.3964   -4.4782    0.0000 C   0  0
   30.3959   -5.5319    0.0000 C   0  0
   30.3956   -6.0611    0.0000 C   0  0
   30.8543   -5.2675    0.0000 C   0  0
 18 19  2  0
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
M  END
> <Source_Id>
C11961

> <Synonyms>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone

> <Canonical_Smiles>
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C(/C)\[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C=C[C@@H]1C

> <MMDid>
8850

> <Molecular_Formula>
C33H46O7

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.324355

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   29.0917  -13.4167    0.0000 C   0  0  2  0  0  0
   29.5458  -13.6792    0.0000 O   0  0
   30.0002  -13.4171    0.0000 C   0  0  1  0  0  0
   30.0005  -12.8925    0.0000 C   0  0  2  0  0  0
   29.5463  -12.6300    0.0000 C   0  0
   29.0919  -12.8921    0.0000 C   0  0
   27.7204  -13.1542    0.0000 C   0  0
   27.2625  -13.4167    0.0000 C   0  0
   26.8042  -13.1521    0.0000 C   0  0
   26.3460  -13.4167    0.0000 C   0  0  2  0  0  0
   26.3460  -13.9458    0.0000 C   0  0  2  0  0  0
   28.1782  -13.4167    0.0000 C   0  0  1  0  0  0
   29.0925  -13.9497    0.0000 C   0  0
   28.6376  -13.1540    0.0000 O   0  0
   28.6331  -14.2124    0.0000 C   0  0  2  0  0  0
   28.1788  -13.9467    0.0000 C   0  0
   28.6302  -14.7386    0.0000 O   0  0
   26.8055  -14.2096    0.0000 C   0  0
   26.8054  -14.7373    0.0000 C   0  0
   27.2617  -14.9983    0.0000 C   0  0
   27.2588  -15.5251    0.0000 C   0  0
   28.1742  -15.0033    0.0000 C   0  0
   28.1713  -15.5302    0.0000 C   0  0  1  0  0  0
   27.7154  -15.7891    0.0000 C   0  0  1  0  0  0
   27.7117  -16.3135    0.0000 C   0  0  1  0  0  0
   28.1640  -16.5788    0.0000 C   0  0
   28.6199  -16.3198    0.0000 C   0  0
   28.6236  -15.7955    0.0000 C   0  0
   26.8042  -12.6229    0.0000 C   0  0
   25.8877  -13.1521    0.0000 O   0  0
   25.8880  -14.2110    0.0000 C   0  0
   26.7998  -15.7883    0.0000 C   0  0
   27.7083  -15.2583    0.0000 O   0  0
   28.1603  -17.1080    0.0000 O   0  0
   29.0763  -16.5876    0.0000 C   0  0
   27.7164  -14.7381    0.0000 O   0  0
   30.4589  -12.6282    0.0000 C   0  0
   30.4584  -13.6819    0.0000 C   0  0
   30.4581  -14.2111    0.0000 C   0  0
   30.9168  -13.4175    0.0000 C   0  0
   26.7917  -16.3167    0.0000 O   0  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
M  END
> <Source_Id>
C11962

> <Synonyms>
5-Oxoavermectin ''1b'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Oxoavermectin ''1b'' aglycone

> <Canonical_Smiles>
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C

> <MMDid>
8851

> <Molecular_Formula>
C33H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.30362

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   29.2000  -22.2333    0.0000 C   0  0  2  0  0  0
   29.6542  -22.4958    0.0000 O   0  0
   30.1086  -22.2338    0.0000 C   0  0  1  0  0  0
   30.1088  -21.7092    0.0000 C   0  0  2  0  0  0
   29.6547  -21.4467    0.0000 C   0  0
   29.2002  -21.7088    0.0000 C   0  0
   27.8287  -21.9708    0.0000 C   0  0
   27.3708  -22.2333    0.0000 C   0  0
   26.9126  -21.9688    0.0000 C   0  0
   26.4543  -22.2333    0.0000 C   0  0  2  0  0  0
   26.4543  -22.7625    0.0000 C   0  0  2  0  0  0
   28.2865  -22.2333    0.0000 C   0  0  1  0  0  0
   29.2008  -22.7664    0.0000 C   0  0
   28.7459  -21.9707    0.0000 O   0  0
   28.7414  -23.0290    0.0000 C   0  0  2  0  0  0
   28.2871  -22.7634    0.0000 C   0  0
   28.7385  -23.5553    0.0000 O   0  0
   26.9138  -23.0263    0.0000 C   0  0
   26.9138  -23.5540    0.0000 C   0  0
   27.3701  -23.8150    0.0000 C   0  0
   27.3672  -24.3418    0.0000 C   0  0
   28.2826  -23.8200    0.0000 C   0  0
   28.2797  -24.3468    0.0000 C   0  0  1  0  0  0
   27.8237  -24.6058    0.0000 C   0  0  1  0  0  0
   27.8201  -25.1301    0.0000 C   0  0  1  0  0  0
   28.2723  -25.3955    0.0000 C   0  0  1  0  0  0
   28.7282  -25.1365    0.0000 C   0  0
   28.7319  -24.6122    0.0000 C   0  0
   26.9126  -21.4396    0.0000 C   0  0
   25.9960  -21.9688    0.0000 O   0  0
   25.9963  -23.0276    0.0000 C   0  0
   26.9081  -24.6050    0.0000 C   0  0
   27.8167  -24.0750    0.0000 O   0  0
   28.2686  -25.9246    0.0000 O   0  0
   29.1846  -25.4043    0.0000 C   0  0
   27.8247  -23.5547    0.0000 O   0  0
   30.5672  -21.4448    0.0000 C   0  0
   30.5667  -22.4986    0.0000 C   0  0
   30.5665  -23.0277    0.0000 C   0  0
   31.0251  -22.2342    0.0000 C   0  0
   26.9000  -25.1333    0.0000 O   0  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
M  END
> <Source_Id>
C11963

> <Synonyms>
Avermectin B1b aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B1b aglycone

> <Canonical_Smiles>
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C

> <MMDid>
8852

> <Molecular_Formula>
C33H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.31927

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   29.0500  -30.8292    0.0000 C   0  0  2  0  0  0
   29.5042  -31.0917    0.0000 O   0  0
   29.9586  -30.8296    0.0000 C   0  0  1  0  0  0
   29.9588  -30.3050    0.0000 C   0  0  2  0  0  0
   29.5047  -30.0425    0.0000 C   0  0
   29.0502  -30.3046    0.0000 C   0  0
   27.6787  -30.5667    0.0000 C   0  0
   27.2208  -30.8292    0.0000 C   0  0
   26.7626  -30.5646    0.0000 C   0  0
   26.3043  -30.8292    0.0000 C   0  0  2  0  0  0
   26.3043  -31.3583    0.0000 C   0  0  2  0  0  0
   28.1365  -30.8292    0.0000 C   0  0  1  0  0  0
   29.0508  -31.3622    0.0000 C   0  0
   28.5959  -30.5665    0.0000 O   0  0
   28.5914  -31.6249    0.0000 C   0  0  2  0  0  0
   28.1371  -31.3592    0.0000 C   0  0
   28.5885  -32.1511    0.0000 O   0  0
   26.7638  -31.6221    0.0000 C   0  0
   26.7638  -32.1498    0.0000 C   0  0
   27.2201  -32.4108    0.0000 C   0  0
   27.2172  -32.9376    0.0000 C   0  0
   28.1326  -32.4158    0.0000 C   0  0
   28.1297  -32.9427    0.0000 C   0  0  1  0  0  0
   27.6737  -33.2016    0.0000 C   0  0  1  0  0  0
   27.6701  -33.7260    0.0000 C   0  0  1  0  0  0
   28.1223  -33.9913    0.0000 C   0  0  1  0  0  0
   28.5782  -33.7323    0.0000 C   0  0
   28.5819  -33.2080    0.0000 C   0  0
   26.7626  -30.0354    0.0000 C   0  0
   25.8460  -30.5646    0.0000 O   0  0
   25.8463  -31.6235    0.0000 C   0  0
   26.7581  -33.2008    0.0000 C   0  0
   27.6667  -32.6708    0.0000 O   0  0
   28.1186  -34.5205    0.0000 O   0  0
   29.0346  -34.0001    0.0000 C   0  0
   27.6747  -32.1506    0.0000 O   0  0
   30.4172  -30.0407    0.0000 C   0  0
   30.4167  -31.0944    0.0000 C   0  0
   30.4165  -31.6236    0.0000 C   0  0
   30.8751  -30.8300    0.0000 C   0  0
   26.7500  -33.7292    0.0000 O   0  0
   28.5750  -34.7883    0.0000 C   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
 34 42  1  0
  4  5  1  0
M  END
> <Source_Id>
C11964

> <Synonyms>
Avermectin A1b aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A1b aglycone

> <Canonical_Smiles>
CO[C@H]1[C@H]2OC\C\3=C/C=C/[C@H](C)[C@H](O)\C(=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C1C)[C@@]23O)\C

> <MMDid>
8853

> <Molecular_Formula>
C34H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.33492

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
   40.4208  -22.1125    0.0000 C   0  0  2  0  0  0
   40.8750  -22.3750    0.0000 O   0  0
   41.3294  -22.1129    0.0000 C   0  0  1  0  0  0
   41.3297  -21.5884    0.0000 C   0  0  2  0  0  0
   40.8755  -21.3259    0.0000 C   0  0
   40.4211  -21.5879    0.0000 C   0  0
   39.0495  -21.8500    0.0000 C   0  0
   38.5917  -22.1125    0.0000 C   0  0
   38.1334  -21.8479    0.0000 C   0  0
   37.6751  -22.1125    0.0000 C   0  0  2  0  0  0
   37.6751  -22.6417    0.0000 C   0  0  2  0  0  0
   39.5074  -22.1125    0.0000 C   0  0  1  0  0  0
   40.4216  -22.6456    0.0000 C   0  0
   39.9668  -21.8499    0.0000 O   0  0
   39.9622  -22.9082    0.0000 C   0  0  2  0  0  0
   39.5080  -22.6426    0.0000 C   0  0
   39.9593  -23.4344    0.0000 O   0  0
   38.1346  -22.9055    0.0000 C   0  0
   38.1346  -23.4332    0.0000 C   0  0
   38.5909  -23.6941    0.0000 C   0  0
   38.5880  -24.2210    0.0000 C   0  0
   39.5034  -23.6992    0.0000 C   0  0
   39.5005  -24.2260    0.0000 C   0  0  1  0  0  0
   39.0446  -24.4850    0.0000 C   0  0  1  0  0  0
   39.0409  -25.0093    0.0000 C   0  0  1  0  0  0
   39.4931  -25.2746    0.0000 C   0  0  1  0  0  0
   39.9491  -25.0157    0.0000 C   0  0
   39.9527  -24.4913    0.0000 C   0  0
   38.1334  -21.3188    0.0000 C   0  0
   37.2168  -21.8479    0.0000 O   0  0
   37.2172  -22.9068    0.0000 C   0  0
   38.1289  -24.4841    0.0000 C   0  0
   39.0375  -23.9542    0.0000 O   0  0
   39.4894  -25.8038    0.0000 O   0  0
   40.4055  -25.2835    0.0000 C   0  0
   39.0455  -23.4339    0.0000 O   0  0
   41.7881  -21.3240    0.0000 C   0  0
   41.7876  -22.3777    0.0000 C   0  0
   41.7873  -22.9069    0.0000 C   0  0
   42.2460  -22.1134    0.0000 C   0  0
   38.1208  -25.0125    0.0000 O   0  0
   35.8468  -22.1125    0.0000 C   0  0  1  0  0  0
   35.8468  -22.6417    0.0000 C   0  0  1  0  0  0
   36.3046  -22.9083    0.0000 C   0  0  2  0  0  0
   36.7625  -22.6417    0.0000 C   0  0
   36.7625  -22.1125    0.0000 C   0  0  1  0  0  0
   36.3046  -21.8500    0.0000 O   0  0
   35.3889  -21.8472    0.0000 C   0  0
   36.3046  -23.4375    0.0000 O   0  0
   35.3880  -22.9054    0.0000 O   0  0
   36.7629  -23.7021    0.0000 C   0  0
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 23 22  1  6
 42 48  1  6
 10 11  1  0
 44 49  1  6
 11 18  1  0
 43 50  1  1
  5  6  2  0
 49 51  1  0
 46 30  1  1
  1  6  1  1
M  END
> <Source_Id>
C11965

> <Synonyms>
Avermectin B1b monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B1b monosaccharide

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C\3/CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C\2/C)O[C@@]6(C5)O[C@H](C(C)C)[C@@H](C)C=C6)[C@]34O)C)O[C@@H](C)[C@@H]1O

> <MMDid>
8854

> <Molecular_Formula>
C40H58O11

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.397915

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
   40.7542  -31.1583    0.0000 C   0  0  2  0  0  0
   41.2083  -31.4208    0.0000 O   0  0
   41.6627  -31.1588    0.0000 C   0  0  1  0  0  0
   41.6630  -30.6342    0.0000 C   0  0  2  0  0  0
   41.2088  -30.3717    0.0000 C   0  0
   40.7544  -30.6338    0.0000 C   0  0
   39.3829  -30.8958    0.0000 C   0  0
   38.9250  -31.1583    0.0000 C   0  0
   38.4667  -30.8937    0.0000 C   0  0
   38.0085  -31.1583    0.0000 C   0  0  2  0  0  0
   38.0085  -31.6875    0.0000 C   0  0  2  0  0  0
   39.8407  -31.1583    0.0000 C   0  0  1  0  0  0
   40.7550  -31.6914    0.0000 C   0  0
   40.3001  -30.8957    0.0000 O   0  0
   40.2956  -31.9540    0.0000 C   0  0  2  0  0  0
   39.8413  -31.6884    0.0000 C   0  0
   40.2927  -32.4803    0.0000 O   0  0
   38.4680  -31.9513    0.0000 C   0  0
   38.4679  -32.4790    0.0000 C   0  0
   38.9242  -32.7400    0.0000 C   0  0
   38.9213  -33.2668    0.0000 C   0  0
   39.8367  -32.7450    0.0000 C   0  0
   39.8338  -33.2718    0.0000 C   0  0  1  0  0  0
   39.3779  -33.5308    0.0000 C   0  0  1  0  0  0
   39.3742  -34.0551    0.0000 C   0  0  1  0  0  0
   39.8265  -34.3205    0.0000 C   0  0  1  0  0  0
   40.2824  -34.0615    0.0000 C   0  0
   40.2861  -33.5372    0.0000 C   0  0
   38.4667  -30.3646    0.0000 C   0  0
   37.5502  -30.8937    0.0000 O   0  0
   37.5505  -31.9526    0.0000 C   0  0
   38.4623  -33.5300    0.0000 C   0  0
   39.3708  -33.0000    0.0000 O   0  0
   39.8228  -34.8496    0.0000 O   0  0
   40.7388  -34.3293    0.0000 C   0  0
   39.3789  -32.4797    0.0000 O   0  0
   42.1214  -30.3698    0.0000 C   0  0
   42.1209  -31.4236    0.0000 C   0  0
   42.1206  -31.9527    0.0000 C   0  0
   42.5793  -31.1592    0.0000 C   0  0
   38.4542  -34.0583    0.0000 O   0  0
   40.2792  -35.1174    0.0000 C   0  0
   36.1760  -31.1583    0.0000 C   0  0  1  0  0  0
   36.1760  -31.6875    0.0000 C   0  0  1  0  0  0
   36.6338  -31.9542    0.0000 C   0  0  2  0  0  0
   37.0917  -31.6875    0.0000 C   0  0
   37.0917  -31.1583    0.0000 C   0  0  1  0  0  0
   36.6338  -30.8958    0.0000 O   0  0
   35.7181  -30.8931    0.0000 C   0  0
   36.6338  -32.4833    0.0000 O   0  0
   35.7172  -31.9512    0.0000 O   0  0
   37.0921  -32.7479    0.0000 C   0  0
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
 34 42  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 43 49  1  6
 11 18  1  0
 45 50  1  6
  5  6  2  0
 44 51  1  1
  1  6  1  1
 50 52  1  0
 47 30  1  1
M  END
> <Source_Id>
C11966

> <Synonyms>
Avermectin A1b monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A1b monosaccharide

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C\3/CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C\2/C)O[C@@]6(C5)O[C@H](C(C)C)[C@@H](C)C=C6)[C@]34O)C)O[C@@H](C)[C@@H]1O

> <MMDid>
8855

> <Molecular_Formula>
C41H60O11

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.413565

$$$$

  SciTegic01210910582D

 61 67  0  0  1  0            999 V2000
   52.7750  -22.2250    0.0000 C   0  0  2  0  0  0
   53.2292  -22.4875    0.0000 O   0  0
   53.6836  -22.2254    0.0000 C   0  0  1  0  0  0
   53.6838  -21.7009    0.0000 C   0  0  2  0  0  0
   53.2297  -21.4384    0.0000 C   0  0
   52.7752  -21.7004    0.0000 C   0  0
   51.4037  -21.9625    0.0000 C   0  0
   50.9458  -22.2250    0.0000 C   0  0
   50.4876  -21.9604    0.0000 C   0  0
   50.0293  -22.2250    0.0000 C   0  0  2  0  0  0
   50.0293  -22.7542    0.0000 C   0  0  2  0  0  0
   51.8615  -22.2250    0.0000 C   0  0  1  0  0  0
   52.7758  -22.7581    0.0000 C   0  0
   52.3209  -21.9624    0.0000 O   0  0
   52.3164  -23.0207    0.0000 C   0  0  2  0  0  0
   51.8621  -22.7551    0.0000 C   0  0
   52.3135  -23.5469    0.0000 O   0  0
   50.4888  -23.0180    0.0000 C   0  0
   50.4888  -23.5457    0.0000 C   0  0
   50.9451  -23.8066    0.0000 C   0  0
   50.9422  -24.3335    0.0000 C   0  0
   51.8576  -23.8117    0.0000 C   0  0
   51.8547  -24.3385    0.0000 C   0  0  1  0  0  0
   51.3987  -24.5975    0.0000 C   0  0  1  0  0  0
   51.3951  -25.1218    0.0000 C   0  0  1  0  0  0
   51.8473  -25.3871    0.0000 C   0  0  1  0  0  0
   52.3032  -25.1282    0.0000 C   0  0
   52.3069  -24.6038    0.0000 C   0  0
   50.4876  -21.4312    0.0000 C   0  0
   49.5710  -21.9604    0.0000 O   0  0
   49.5713  -23.0193    0.0000 C   0  0
   50.4831  -24.5966    0.0000 C   0  0
   51.3917  -24.0667    0.0000 O   0  0
   51.8436  -25.9163    0.0000 O   0  0
   52.7596  -25.3960    0.0000 C   0  0
   51.3997  -23.5464    0.0000 O   0  0
   54.1422  -21.4365    0.0000 C   0  0
   54.1417  -22.4902    0.0000 C   0  0
   54.1415  -23.0194    0.0000 C   0  0
   54.6001  -22.2259    0.0000 C   0  0
   50.4750  -25.1250    0.0000 O   0  0
   48.2010  -22.2250    0.0000 C   0  0  1  0  0  0
   48.2010  -22.7542    0.0000 C   0  0  1  0  0  0
   48.6588  -23.0208    0.0000 C   0  0  2  0  0  0
   49.1167  -22.7542    0.0000 C   0  0
   49.1167  -22.2250    0.0000 C   0  0  1  0  0  0
   48.6588  -21.9625    0.0000 O   0  0
   47.7431  -21.9597    0.0000 C   0  0
   48.6588  -23.5500    0.0000 O   0  0
   47.7422  -23.0179    0.0000 O   0  0
   49.1171  -23.8146    0.0000 C   0  0
   46.3676  -23.2792    0.0000 C   0  0  1  0  0  0
   46.3676  -23.8083    0.0000 C   0  0  1  0  0  0
   46.8255  -24.0750    0.0000 C   0  0  2  0  0  0
   47.2833  -23.8083    0.0000 C   0  0
   47.2833  -23.2792    0.0000 C   0  0  1  0  0  0
   46.8255  -23.0167    0.0000 O   0  0
   45.9098  -23.0139    0.0000 C   0  0
   46.8255  -24.6042    0.0000 O   0  0
   45.9089  -24.0720    0.0000 O   0  0
   47.2838  -24.8687    0.0000 C   0  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 23 22  1  6
 42 48  1  6
 10 11  1  0
 44 49  1  6
 11 18  1  0
 43 50  1  1
  5  6  2  0
 49 51  1  0
 46 30  1  1
  1  6  1  1
 56 50  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 27 28  2  0
 52 58  1  6
 28 23  1  0
 54 59  1  6
 15 13  1  0
 53 60  1  1
  9 29  1  0
 59 61  1  0
M  END
> <Source_Id>
C11967
LMPK04000020

> <Synonyms>
Avermectin B1b
LMPK04000020

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin B1b

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\C=C\3/C)O[C@@]7(C6)O[C@H](C(C)C)[C@@H](C)C=C7)[C@]45O)C)O[C@@H](C)[C@@H]1O

> <MMDid>
8856

> <Molecular_Formula>
C47H70O14

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.47656

$$$$

  SciTegic01210910582D

 62 68  0  0  1  0            999 V2000
   53.1083  -31.2708    0.0000 C   0  0  2  0  0  0
   53.5625  -31.5333    0.0000 O   0  0
   54.0169  -31.2713    0.0000 C   0  0  1  0  0  0
   54.0172  -30.7467    0.0000 C   0  0  2  0  0  0
   53.5630  -30.4842    0.0000 C   0  0
   53.1086  -30.7463    0.0000 C   0  0
   51.7370  -31.0083    0.0000 C   0  0
   51.2792  -31.2708    0.0000 C   0  0
   50.8209  -31.0063    0.0000 C   0  0
   50.3626  -31.2708    0.0000 C   0  0  2  0  0  0
   50.3626  -31.8000    0.0000 C   0  0  2  0  0  0
   52.1949  -31.2708    0.0000 C   0  0  1  0  0  0
   53.1091  -31.8039    0.0000 C   0  0
   52.6543  -31.0082    0.0000 O   0  0
   52.6497  -32.0665    0.0000 C   0  0  2  0  0  0
   52.1955  -31.8009    0.0000 C   0  0
   52.6468  -32.5928    0.0000 O   0  0
   50.8221  -32.0638    0.0000 C   0  0
   50.8221  -32.5915    0.0000 C   0  0
   51.2784  -32.8525    0.0000 C   0  0
   51.2755  -33.3793    0.0000 C   0  0
   52.1909  -32.8575    0.0000 C   0  0
   52.1880  -33.3843    0.0000 C   0  0  1  0  0  0
   51.7321  -33.6433    0.0000 C   0  0  1  0  0  0
   51.7284  -34.1676    0.0000 C   0  0  1  0  0  0
   52.1806  -34.4330    0.0000 C   0  0  1  0  0  0
   52.6366  -34.1740    0.0000 C   0  0
   52.6402  -33.6497    0.0000 C   0  0
   50.8209  -30.4771    0.0000 C   0  0
   49.9043  -31.0063    0.0000 O   0  0
   49.9047  -32.0651    0.0000 C   0  0
   50.8164  -33.6425    0.0000 C   0  0
   51.7250  -33.1125    0.0000 O   0  0
   52.1769  -34.9621    0.0000 O   0  0
   53.0930  -34.4418    0.0000 C   0  0
   51.7330  -32.5922    0.0000 O   0  0
   54.4756  -30.4823    0.0000 C   0  0
   54.4751  -31.5361    0.0000 C   0  0
   54.4748  -32.0652    0.0000 C   0  0
   54.9335  -31.2717    0.0000 C   0  0
   50.8083  -34.1708    0.0000 O   0  0
   52.6333  -35.2299    0.0000 C   0  0
   48.5301  -31.2708    0.0000 C   0  0  1  0  0  0
   48.5301  -31.8000    0.0000 C   0  0  1  0  0  0
   48.9880  -32.0667    0.0000 C   0  0  2  0  0  0
   49.4458  -31.8000    0.0000 C   0  0
   49.4458  -31.2708    0.0000 C   0  0  1  0  0  0
   48.9880  -31.0083    0.0000 O   0  0
   48.0723  -31.0056    0.0000 C   0  0
   48.9880  -32.5958    0.0000 O   0  0
   48.0714  -32.0637    0.0000 O   0  0
   49.4463  -32.8604    0.0000 C   0  0
   46.6968  -32.3250    0.0000 C   0  0  1  0  0  0
   46.6968  -32.8542    0.0000 C   0  0  1  0  0  0
   47.1546  -33.1208    0.0000 C   0  0  2  0  0  0
   47.6125  -32.8542    0.0000 C   0  0
   47.6125  -32.3250    0.0000 C   0  0  1  0  0  0
   47.1546  -32.0625    0.0000 O   0  0
   46.2389  -32.0597    0.0000 C   0  0
   47.1546  -33.6500    0.0000 O   0  0
   46.2380  -33.1179    0.0000 O   0  0
   47.6129  -33.9146    0.0000 C   0  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 32 41  1  0
 25 41  1  1
 19 20  1  0
 34 42  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 43 49  1  6
 11 18  1  0
 45 50  1  6
  5  6  2  0
 44 51  1  1
  1  6  1  1
 50 52  1  0
 47 30  1  1
 57 51  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 28 23  1  0
 53 59  1  6
 15 13  1  0
 55 60  1  6
  9 29  1  0
 54 61  1  1
 13  1  1  0
 60 62  1  0
M  END
> <Source_Id>
C11968
LMPK04000021

> <Synonyms>
Avermectin A1b
LMPK04000021

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin A1b

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\C=C\3/C)O[C@@]7(C6)O[C@H](C(C)C)[C@@H](C)C=C7)[C@]45O)C)O[C@@H](C)[C@@H]1O

> <MMDid>
8857

> <Molecular_Formula>
C48H72O14

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.49221

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   20.0500   -3.7000    0.0000 C   0  0  2  0  0  0
   20.5042   -3.9625    0.0000 O   0  0
   20.9586   -3.7004    0.0000 C   0  0  1  0  0  0
   20.9588   -3.1759    0.0000 C   0  0  2  0  0  0
   20.5047   -2.9134    0.0000 C   0  0  2  0  0  0
   20.0502   -3.1754    0.0000 C   0  0
   18.6787   -3.4375    0.0000 C   0  0
   18.2208   -3.7000    0.0000 C   0  0
   17.7626   -3.4354    0.0000 C   0  0
   17.3043   -3.7000    0.0000 C   0  0  2  0  0  0
   17.3043   -4.2292    0.0000 C   0  0  2  0  0  0
   19.1365   -3.7000    0.0000 C   0  0  1  0  0  0
   20.0508   -4.2331    0.0000 C   0  0
   19.5959   -3.4374    0.0000 O   0  0
   19.5914   -4.4957    0.0000 C   0  0  2  0  0  0
   19.1371   -4.2301    0.0000 C   0  0
   19.5885   -5.0219    0.0000 O   0  0
   17.7638   -4.4930    0.0000 C   0  0
   17.7638   -5.0207    0.0000 C   0  0
   18.2201   -5.2816    0.0000 C   0  0
   18.2172   -5.8085    0.0000 C   0  0
   19.1326   -5.2867    0.0000 C   0  0
   19.1297   -5.8135    0.0000 C   0  0  1  0  0  0
   18.6737   -6.0725    0.0000 C   0  0  1  0  0  0
   18.6701   -6.5968    0.0000 C   0  0
   19.1223   -6.8621    0.0000 C   0  0
   19.5782   -6.6032    0.0000 C   0  0
   19.5819   -6.0788    0.0000 C   0  0
   17.7626   -2.9062    0.0000 C   0  0
   16.8460   -3.4354    0.0000 O   0  0
   16.8463   -4.4943    0.0000 C   0  0
   17.7581   -6.0716    0.0000 C   0  0
   18.6667   -5.5417    0.0000 O   0  0
   19.1186   -7.3913    0.0000 O   0  0
   20.0346   -6.8710    0.0000 C   0  0
   18.6747   -5.0214    0.0000 O   0  0
   21.4172   -2.9115    0.0000 C   0  0
   21.4167   -3.9652    0.0000 C   0  0
   21.4165   -4.4944    0.0000 C   0  0
   21.8751   -3.7009    0.0000 C   0  0
   22.3333   -3.9657    0.0000 C   0  0
   20.5049   -2.3842    0.0000 O   0  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
  5 42  1  6
M  END
> <Source_Id>
C11969

> <Synonyms>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C(/C)\[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2

> <MMDid>
8858

> <Molecular_Formula>
C34H50O8

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.35057

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   20.0500  -11.5542    0.0000 C   0  0  2  0  0  0
   20.5042  -11.8167    0.0000 O   0  0
   20.9586  -11.5546    0.0000 C   0  0  1  0  0  0
   20.9588  -11.0300    0.0000 C   0  0  2  0  0  0
   20.5047  -10.7675    0.0000 C   0  0  2  0  0  0
   20.0502  -11.0296    0.0000 C   0  0
   18.6787  -11.2917    0.0000 C   0  0
   18.2208  -11.5542    0.0000 C   0  0
   17.7626  -11.2896    0.0000 C   0  0
   17.3043  -11.5542    0.0000 C   0  0  2  0  0  0
   17.3043  -12.0833    0.0000 C   0  0  2  0  0  0
   19.1365  -11.5542    0.0000 C   0  0  1  0  0  0
   20.0508  -12.0872    0.0000 C   0  0
   19.5959  -11.2915    0.0000 O   0  0
   19.5914  -12.3499    0.0000 C   0  0  2  0  0  0
   19.1371  -12.0842    0.0000 C   0  0
   19.5885  -12.8761    0.0000 O   0  0
   17.7638  -12.3471    0.0000 C   0  0
   17.7638  -12.8748    0.0000 C   0  0
   18.2201  -13.1358    0.0000 C   0  0
   18.2172  -13.6626    0.0000 C   0  0
   19.1326  -13.1408    0.0000 C   0  0
   19.1297  -13.6677    0.0000 C   0  0  1  0  0  0
   18.6737  -13.9266    0.0000 C   0  0  1  0  0  0
   18.6701  -14.4510    0.0000 C   0  0  1  0  0  0
   19.1223  -14.7163    0.0000 C   0  0
   19.5782  -14.4573    0.0000 C   0  0
   19.5819  -13.9330    0.0000 C   0  0
   17.7626  -10.7604    0.0000 C   0  0
   16.8460  -11.2896    0.0000 O   0  0
   16.8463  -12.3485    0.0000 C   0  0
   17.7581  -13.9258    0.0000 C   0  0
   18.6667  -13.3958    0.0000 O   0  0
   19.1186  -15.2455    0.0000 O   0  0
   20.0346  -14.7251    0.0000 C   0  0
   18.6747  -12.8756    0.0000 O   0  0
   21.4172  -10.7657    0.0000 C   0  0
   21.4167  -11.8194    0.0000 C   0  0
   21.4165  -12.3486    0.0000 C   0  0
   21.8751  -11.5550    0.0000 C   0  0
   22.3333  -11.8198    0.0000 C   0  0
   17.7500  -14.4542    0.0000 O   0  0
   20.5049  -10.2384    0.0000 O   0  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
  5 43  1  6
  8  9  2  0
M  END
> <Source_Id>
C11970

> <Synonyms>
5-Oxoavermectin ''2a'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Oxoavermectin ''2a'' aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2

> <MMDid>
8859

> <Molecular_Formula>
C34H48O9

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.329835

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   20.9458  -20.3792    0.0000 C   0  0  2  0  0  0
   21.4000  -20.6417    0.0000 O   0  0
   21.8544  -20.3796    0.0000 C   0  0  1  0  0  0
   21.8547  -19.8550    0.0000 C   0  0  2  0  0  0
   21.4005  -19.5925    0.0000 C   0  0  2  0  0  0
   20.9461  -19.8546    0.0000 C   0  0
   19.5745  -20.1167    0.0000 C   0  0
   19.1167  -20.3792    0.0000 C   0  0
   18.6584  -20.1146    0.0000 C   0  0
   18.2001  -20.3792    0.0000 C   0  0  2  0  0  0
   18.2001  -20.9083    0.0000 C   0  0  2  0  0  0
   20.0324  -20.3792    0.0000 C   0  0  1  0  0  0
   20.9466  -20.9122    0.0000 C   0  0
   20.4918  -20.1165    0.0000 O   0  0
   20.4872  -21.1749    0.0000 C   0  0  2  0  0  0
   20.0330  -20.9092    0.0000 C   0  0
   20.4843  -21.7011    0.0000 O   0  0
   18.6596  -21.1721    0.0000 C   0  0
   18.6596  -21.6998    0.0000 C   0  0
   19.1159  -21.9608    0.0000 C   0  0
   19.1130  -22.4876    0.0000 C   0  0
   20.0284  -21.9658    0.0000 C   0  0
   20.0255  -22.4927    0.0000 C   0  0  1  0  0  0
   19.5696  -22.7516    0.0000 C   0  0  1  0  0  0
   19.5659  -23.2760    0.0000 C   0  0  1  0  0  0
   20.0181  -23.5413    0.0000 C   0  0  1  0  0  0
   20.4740  -23.2823    0.0000 C   0  0
   20.4777  -22.7580    0.0000 C   0  0
   18.6584  -19.5854    0.0000 C   0  0
   17.7419  -20.1146    0.0000 O   0  0
   17.7422  -21.1735    0.0000 C   0  0
   18.6539  -22.7508    0.0000 C   0  0
   19.5625  -22.2208    0.0000 O   0  0
   20.0144  -24.0705    0.0000 O   0  0
   20.9305  -23.5501    0.0000 C   0  0
   19.5705  -21.7006    0.0000 O   0  0
   22.3131  -19.5907    0.0000 C   0  0
   22.3126  -20.6444    0.0000 C   0  0
   22.3123  -21.1736    0.0000 C   0  0
   22.7710  -20.3800    0.0000 C   0  0
   23.2291  -20.6448    0.0000 C   0  0
   18.6458  -23.2792    0.0000 O   0  0
   21.4007  -19.0634    0.0000 O   0  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
  5 43  1  6
  8  9  2  0
M  END
> <Source_Id>
C11971

> <Synonyms>
Avermectin B2a aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B2a aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2

> <MMDid>
8860

> <Molecular_Formula>
C34H50O9

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.345485

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   21.0667  -28.8500    0.0000 C   0  0  2  0  0  0
   21.5208  -29.1125    0.0000 O   0  0
   21.9752  -28.8504    0.0000 C   0  0  1  0  0  0
   21.9755  -28.3259    0.0000 C   0  0  2  0  0  0
   21.5213  -28.0634    0.0000 C   0  0  2  0  0  0
   21.0669  -28.3254    0.0000 C   0  0
   19.6954  -28.5875    0.0000 C   0  0
   19.2375  -28.8500    0.0000 C   0  0
   18.7792  -28.5854    0.0000 C   0  0
   18.3210  -28.8500    0.0000 C   0  0  2  0  0  0
   18.3210  -29.3792    0.0000 C   0  0  2  0  0  0
   20.1532  -28.8500    0.0000 C   0  0  1  0  0  0
   21.0675  -29.3831    0.0000 C   0  0
   20.6126  -28.5874    0.0000 O   0  0
   20.6081  -29.6457    0.0000 C   0  0  2  0  0  0
   20.1538  -29.3801    0.0000 C   0  0
   20.6052  -30.1719    0.0000 O   0  0
   18.7805  -29.6430    0.0000 C   0  0
   18.7804  -30.1707    0.0000 C   0  0
   19.2367  -30.4316    0.0000 C   0  0
   19.2338  -30.9585    0.0000 C   0  0
   20.1492  -30.4367    0.0000 C   0  0
   20.1463  -30.9635    0.0000 C   0  0  1  0  0  0
   19.6904  -31.2225    0.0000 C   0  0  1  0  0  0
   19.6867  -31.7468    0.0000 C   0  0  1  0  0  0
   20.1390  -32.0122    0.0000 C   0  0  1  0  0  0
   20.5949  -31.7532    0.0000 C   0  0
   20.5986  -31.2288    0.0000 C   0  0
   18.7792  -28.0562    0.0000 C   0  0
   17.8627  -28.5854    0.0000 O   0  0
   17.8630  -29.6443    0.0000 C   0  0
   18.7748  -31.2216    0.0000 C   0  0
   19.6833  -30.6917    0.0000 O   0  0
   20.1353  -32.5413    0.0000 O   0  0
   21.0513  -32.0210    0.0000 C   0  0
   19.6914  -30.1714    0.0000 O   0  0
   22.4339  -28.0615    0.0000 C   0  0
   22.4334  -29.1152    0.0000 C   0  0
   22.4331  -29.6444    0.0000 C   0  0
   22.8918  -28.8509    0.0000 C   0  0
   23.3499  -29.1157    0.0000 C   0  0
   18.7667  -31.7500    0.0000 O   0  0
   20.5917  -32.8091    0.0000 C   0  0
   21.5216  -27.5342    0.0000 O   0  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  1  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
 34 43  1  0
  8  9  2  0
  5 44  1  6
  9 10  1  0
M  END
> <Source_Id>
C11972

> <Synonyms>
Avermectin A2a aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A2a aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C[C@H](O)[C@@H]1C

> <MMDid>
8861

> <Molecular_Formula>
C35H52O9

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.361135

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   11.5542  -20.2958    0.0000 C   0  0  2  0  0  0
   12.0083  -20.5583    0.0000 O   0  0
   12.4627  -20.2963    0.0000 C   0  0  1  0  0  0
   12.4630  -19.7717    0.0000 C   0  0  2  0  0  0
   12.0088  -19.5092    0.0000 C   0  0  2  0  0  0
   11.5544  -19.7713    0.0000 C   0  0
   10.1829  -20.0333    0.0000 C   0  0
    9.7250  -20.2958    0.0000 C   0  0
    9.2667  -20.0312    0.0000 C   0  0
    8.8085  -20.2958    0.0000 C   0  0  2  0  0  0
    8.8085  -20.8250    0.0000 C   0  0  2  0  0  0
   10.6407  -20.2958    0.0000 C   0  0  1  0  0  0
   11.5550  -20.8289    0.0000 C   0  0
   11.1001  -20.0332    0.0000 O   0  0
   11.0956  -21.0915    0.0000 C   0  0  2  0  0  0
   10.6413  -20.8259    0.0000 C   0  0
   11.0927  -21.6178    0.0000 O   0  0
    9.2680  -21.0888    0.0000 C   0  0
    9.2679  -21.6165    0.0000 C   0  0
    9.7242  -21.8775    0.0000 C   0  0
    9.7213  -22.4043    0.0000 C   0  0
   10.6367  -21.8825    0.0000 C   0  0
   10.6338  -22.4093    0.0000 C   0  0  1  0  0  0
   10.1779  -22.6683    0.0000 C   0  0  1  0  0  0
   10.1742  -23.1926    0.0000 C   0  0  1  0  0  0
   10.6265  -23.4580    0.0000 C   0  0  1  0  0  0
   11.0824  -23.1990    0.0000 C   0  0
   11.0861  -22.6747    0.0000 C   0  0
    9.2667  -19.5021    0.0000 C   0  0
    8.3502  -20.0312    0.0000 O   0  0
    8.3505  -21.0901    0.0000 C   0  0
    9.2623  -22.6675    0.0000 C   0  0
   10.1708  -22.1375    0.0000 O   0  0
   10.6228  -23.9871    0.0000 O   0  0
   11.5388  -23.4668    0.0000 C   0  0
   10.1789  -21.6172    0.0000 O   0  0
   12.9214  -19.5073    0.0000 C   0  0
   12.9209  -20.5611    0.0000 C   0  0
   12.9206  -21.0902    0.0000 C   0  0
   13.3793  -20.2967    0.0000 C   0  0
   13.8374  -20.5615    0.0000 C   0  0
    9.2542  -23.1958    0.0000 O   0  0
    6.9801  -20.2958    0.0000 C   0  0  1  0  0  0
    6.9801  -20.8250    0.0000 C   0  0  1  0  0  0
    7.4380  -21.0917    0.0000 C   0  0  2  0  0  0
    7.8958  -20.8250    0.0000 C   0  0
    7.8958  -20.2958    0.0000 C   0  0  1  0  0  0
    7.4380  -20.0333    0.0000 O   0  0
    6.5223  -20.0306    0.0000 C   0  0
    7.4380  -21.6208    0.0000 O   0  0
    6.5214  -21.0887    0.0000 O   0  0
    7.8963  -21.8854    0.0000 C   0  0
   12.0091  -18.9800    0.0000 O   0  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 43 49  1  6
 11 18  1  0
 45 50  1  6
  5  6  1  0
 44 51  1  1
  1  6  1  1
 50 52  1  0
 47 30  1  1
  5 53  1  6
 12 16  1  0
M  END
> <Source_Id>
C11973

> <Synonyms>
Avermectin B2a monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B2a monosaccharide

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2)C[C@H](O)[C@@H]1C

> <MMDid>
8862

> <Molecular_Formula>
C41H62O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.42413

$$$$

  SciTegic01210910582D

 54 59  0  0  1  0            999 V2000
   11.8875  -29.3417    0.0000 C   0  0  2  0  0  0
   12.3417  -29.6042    0.0000 O   0  0
   12.7961  -29.3421    0.0000 C   0  0  1  0  0  0
   12.7963  -28.8175    0.0000 C   0  0  2  0  0  0
   12.3422  -28.5550    0.0000 C   0  0  2  0  0  0
   11.8877  -28.8171    0.0000 C   0  0
   10.5162  -29.0792    0.0000 C   0  0
   10.0583  -29.3417    0.0000 C   0  0
    9.6001  -29.0771    0.0000 C   0  0
    9.1418  -29.3417    0.0000 C   0  0  2  0  0  0
    9.1418  -29.8708    0.0000 C   0  0  2  0  0  0
   10.9740  -29.3417    0.0000 C   0  0  1  0  0  0
   11.8883  -29.8747    0.0000 C   0  0
   11.4334  -29.0790    0.0000 O   0  0
   11.4289  -30.1374    0.0000 C   0  0  2  0  0  0
   10.9746  -29.8717    0.0000 C   0  0
   11.4260  -30.6636    0.0000 O   0  0
    9.6013  -30.1346    0.0000 C   0  0
    9.6013  -30.6623    0.0000 C   0  0
   10.0576  -30.9233    0.0000 C   0  0
   10.0547  -31.4501    0.0000 C   0  0
   10.9701  -30.9283    0.0000 C   0  0
   10.9672  -31.4552    0.0000 C   0  0  1  0  0  0
   10.5112  -31.7141    0.0000 C   0  0  1  0  0  0
   10.5076  -32.2385    0.0000 C   0  0  1  0  0  0
   10.9598  -32.5038    0.0000 C   0  0  1  0  0  0
   11.4157  -32.2448    0.0000 C   0  0
   11.4194  -31.7205    0.0000 C   0  0
    9.6001  -28.5479    0.0000 C   0  0
    8.6835  -29.0771    0.0000 O   0  0
    8.6838  -30.1360    0.0000 C   0  0
    9.5956  -31.7133    0.0000 C   0  0
   10.5042  -31.1833    0.0000 O   0  0
   10.9561  -33.0330    0.0000 O   0  0
   11.8721  -32.5126    0.0000 C   0  0
   10.5122  -30.6631    0.0000 O   0  0
   13.2547  -28.5532    0.0000 C   0  0
   13.2542  -29.6069    0.0000 C   0  0
   13.2540  -30.1361    0.0000 C   0  0
   13.7126  -29.3425    0.0000 C   0  0
   14.1708  -29.6073    0.0000 C   0  0
    9.5875  -32.2417    0.0000 O   0  0
   11.4125  -33.3008    0.0000 C   0  0
    7.3093  -29.3417    0.0000 C   0  0  1  0  0  0
    7.3093  -29.8708    0.0000 C   0  0  1  0  0  0
    7.7671  -30.1375    0.0000 C   0  0  2  0  0  0
    8.2250  -29.8708    0.0000 C   0  0
    8.2250  -29.3417    0.0000 C   0  0  1  0  0  0
    7.7671  -29.0792    0.0000 O   0  0
    6.8514  -29.0764    0.0000 C   0  0
    7.7671  -30.6667    0.0000 O   0  0
    6.8505  -30.1345    0.0000 O   0  0
    8.2254  -30.9312    0.0000 C   0  0
   12.3424  -28.0259    0.0000 O   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
 34 43  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 11 18  1  0
 44 50  1  6
  5  6  1  0
 46 51  1  6
  1  6  1  1
 45 52  1  1
 51 53  1  0
 48 30  1  1
 12 16  1  0
  5 54  1  6
 23 24  1  0
M  END
> <Source_Id>
C11974

> <Synonyms>
Avermectin A2a monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A2a monosaccharide

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C\5/CO[C@@H]6[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2)C[C@H](O)[C@@H]1C

> <MMDid>
8863

> <Molecular_Formula>
C42H64O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.43978

$$$$

  SciTegic01210910582D

 63 69  0  0  1  0            999 V2000
   -5.2856  -21.4123    0.0000 C   0  0  1  0  0  0
   -5.2856  -21.9415    0.0000 C   0  0  1  0  0  0
   -4.8277  -22.2082    0.0000 C   0  0  2  0  0  0
   -4.3698  -21.9415    0.0000 C   0  0
   -4.3698  -21.4123    0.0000 C   0  0  1  0  0  0
   -4.8277  -21.1498    0.0000 O   0  0
   -5.7434  -21.1470    0.0000 C   0  0
   -4.8277  -22.7373    0.0000 O   0  0
   -5.7443  -22.2052    0.0000 O   0  0
   -4.3694  -23.0019    0.0000 C   0  0
   -3.9120  -21.1470    0.0000 O   0  0
    1.1208  -20.3542    0.0000 C   0  0  2  0  0  0
    1.5750  -20.6167    0.0000 O   0  0
    2.0294  -20.3546    0.0000 C   0  0  1  0  0  0
    2.0297  -19.8300    0.0000 C   0  0  2  0  0  0
    1.5755  -19.5675    0.0000 C   0  0  2  0  0  0
    1.1211  -19.8296    0.0000 C   0  0
   -0.2505  -20.0917    0.0000 C   0  0
   -0.7083  -20.3542    0.0000 C   0  0
   -1.1666  -20.0896    0.0000 C   0  0
   -1.6249  -20.3542    0.0000 C   0  0  2  0  0  0
   -1.6249  -20.8833    0.0000 C   0  0  2  0  0  0
    0.2074  -20.3542    0.0000 C   0  0  1  0  0  0
    1.1216  -20.8872    0.0000 C   0  0
    0.6668  -20.0915    0.0000 O   0  0
    0.6622  -21.1499    0.0000 C   0  0  2  0  0  0
    0.2080  -20.8842    0.0000 C   0  0
    0.6593  -21.6761    0.0000 O   0  0
   -1.1654  -21.1471    0.0000 C   0  0
   -1.1654  -21.6748    0.0000 C   0  0
   -0.7091  -21.9358    0.0000 C   0  0
   -0.7120  -22.4626    0.0000 C   0  0
    0.2034  -21.9408    0.0000 C   0  0
    0.2005  -22.4677    0.0000 C   0  0  1  0  0  0
   -0.2554  -22.7266    0.0000 C   0  0  1  0  0  0
   -0.2591  -23.2510    0.0000 C   0  0  1  0  0  0
    0.1931  -23.5163    0.0000 C   0  0  1  0  0  0
    0.6491  -23.2573    0.0000 C   0  0
    0.6527  -22.7330    0.0000 C   0  0
   -1.1666  -19.5604    0.0000 C   0  0
   -2.0831  -20.0896    0.0000 O   0  0
   -2.0828  -21.1485    0.0000 C   0  0
   -1.1711  -22.7258    0.0000 C   0  0
   -0.2625  -22.1958    0.0000 O   0  0
    0.1894  -24.0455    0.0000 O   0  0
    1.1055  -23.5251    0.0000 C   0  0
   -0.2545  -21.6756    0.0000 O   0  0
    2.4881  -19.5657    0.0000 C   0  0
    2.4876  -20.6194    0.0000 C   0  0
    2.4873  -21.1486    0.0000 C   0  0
    2.9460  -20.3550    0.0000 C   0  0
    3.4041  -20.6198    0.0000 C   0  0
   -1.1792  -23.2542    0.0000 O   0  0
   -3.4532  -20.3542    0.0000 C   0  0  1  0  0  0
   -3.4532  -20.8833    0.0000 C   0  0  1  0  0  0
   -2.9954  -21.1500    0.0000 C   0  0  2  0  0  0
   -2.5375  -20.8833    0.0000 C   0  0
   -2.5375  -20.3542    0.0000 C   0  0  1  0  0  0
   -2.9954  -20.0917    0.0000 O   0  0
   -3.9111  -20.0889    0.0000 C   0  0
   -2.9954  -21.6792    0.0000 O   0  0
   -2.5371  -21.9438    0.0000 C   0  0
    1.5757  -19.0384    0.0000 O   0  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 31 32  2  0
 32 35  1  0
 34 33  1  6
 16 17  1  0
 12 17  1  1
  2  3  1  0
 23 18  1  1
 18 19  1  0
  2  9  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
  3  4  1  0
 20 40  1  0
  8 10  1  0
 21 41  1  6
  4  5  1  0
 22 42  1  6
 19 20  2  0
 32 43  1  0
 20 21  1  0
 35 44  1  6
 21 22  1  0
 37 45  1  1
 22 29  1  0
 38 46  1  0
  5 11  1  1
 33 47  2  0
  5  6  1  0
 15 48  1  6
  6  1  1  0
 14 49  1  1
 23 27  1  0
 49 50  1  0
 26 24  1  0
 49 51  1  0
 24 12  1  0
 51 52  1  0
 12 25  1  0
 43 53  1  0
 36 53  1  1
 25 23  1  0
  1  7  1  6
  1  2  1  0
 26 27  1  0
 33 28  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 26 28  1  1
 54 60  1  6
  3  8  1  6
 56 61  1  6
 55 11  1  1
 12 13  1  6
 61 62  1  0
 58 41  1  1
 29 30  2  0
 16 63  1  6
 30 31  1  0
M  END
> <Source_Id>
C11975
LMPK04000022

> <Synonyms>
Avermectin B2a
LMPK04000022

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin B2a

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C[C@H]
(O)[C@@H]1C

> <MMDid>
8864

> <Molecular_Formula>
C48H74O15

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.502775

$$$$

  SciTegic01210910582D

 64 70  0  0  1  0            999 V2000
   -4.9574  -30.4542    0.0000 C   0  0  1  0  0  0
   -4.9574  -30.9833    0.0000 C   0  0  1  0  0  0
   -4.4995  -31.2500    0.0000 C   0  0  2  0  0  0
   -4.0417  -30.9833    0.0000 C   0  0
   -4.0417  -30.4542    0.0000 C   0  0  1  0  0  0
   -4.4995  -30.1917    0.0000 O   0  0
   -5.4152  -30.1889    0.0000 C   0  0
   -4.4995  -31.7792    0.0000 O   0  0
   -5.4161  -31.2470    0.0000 O   0  0
   -4.0412  -32.0438    0.0000 C   0  0
    1.4542  -29.4000    0.0000 C   0  0  2  0  0  0
    1.9083  -29.6625    0.0000 O   0  0
    2.3627  -29.4004    0.0000 C   0  0  1  0  0  0
    2.3630  -28.8759    0.0000 C   0  0  2  0  0  0
    1.9088  -28.6134    0.0000 C   0  0  2  0  0  0
    1.4544  -28.8754    0.0000 C   0  0
    0.0829  -29.1375    0.0000 C   0  0
   -0.3750  -29.4000    0.0000 C   0  0
   -0.8333  -29.1354    0.0000 C   0  0
   -1.2915  -29.4000    0.0000 C   0  0  2  0  0  0
   -1.2915  -29.9292    0.0000 C   0  0  2  0  0  0
    0.5407  -29.4000    0.0000 C   0  0  1  0  0  0
    1.4550  -29.9331    0.0000 C   0  0
    1.0001  -29.1374    0.0000 O   0  0
    0.9956  -30.1957    0.0000 C   0  0  2  0  0  0
    0.5413  -29.9301    0.0000 C   0  0
    0.9927  -30.7219    0.0000 O   0  0
   -0.8320  -30.1930    0.0000 C   0  0
   -0.8321  -30.7207    0.0000 C   0  0
   -0.3758  -30.9816    0.0000 C   0  0
   -0.3787  -31.5085    0.0000 C   0  0
    0.5367  -30.9867    0.0000 C   0  0
    0.5338  -31.5135    0.0000 C   0  0  1  0  0  0
    0.0779  -31.7725    0.0000 C   0  0  1  0  0  0
    0.0742  -32.2968    0.0000 C   0  0  1  0  0  0
    0.5265  -32.5622    0.0000 C   0  0  1  0  0  0
    0.9824  -32.3032    0.0000 C   0  0
    0.9861  -31.7788    0.0000 C   0  0
   -0.8333  -28.6063    0.0000 C   0  0
   -1.7498  -29.1354    0.0000 O   0  0
   -1.7495  -30.1943    0.0000 C   0  0
   -0.8377  -31.7716    0.0000 C   0  0
    0.0708  -31.2417    0.0000 O   0  0
    0.5228  -33.0913    0.0000 O   0  0
    1.4388  -32.5710    0.0000 C   0  0
    0.0789  -30.7214    0.0000 O   0  0
    2.8214  -28.6115    0.0000 C   0  0
    2.8209  -29.6652    0.0000 C   0  0
    2.8206  -30.1944    0.0000 C   0  0
    3.2793  -29.4009    0.0000 C   0  0
    3.7374  -29.6657    0.0000 C   0  0
   -0.8458  -32.3000    0.0000 O   0  0
    0.9792  -33.3591    0.0000 C   0  0
   -3.1240  -29.4000    0.0000 C   0  0  1  0  0  0
   -3.1240  -29.9292    0.0000 C   0  0  1  0  0  0
   -2.6662  -30.1958    0.0000 C   0  0  2  0  0  0
   -2.2083  -29.9292    0.0000 C   0  0
   -2.2083  -29.4000    0.0000 C   0  0  1  0  0  0
   -2.6662  -29.1375    0.0000 O   0  0
   -3.5819  -29.1347    0.0000 C   0  0
   -2.6662  -30.7250    0.0000 O   0  0
   -3.5828  -30.1929    0.0000 O   0  0
   -2.2079  -30.9896    0.0000 C   0  0
    1.9091  -28.0842    0.0000 O   0  0
 30 31  2  0
 31 34  1  0
 33 32  1  6
 11 16  1  1
  3  8  1  6
 22 17  1  1
 17 18  1  0
  2  3  1  0
  2  9  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  3  4  1  0
 19 39  1  0
  8 10  1  0
 20 40  1  6
 18 19  2  0
 21 41  1  6
 19 20  1  0
 31 42  1  0
 20 21  1  0
 34 43  1  6
 21 28  1  0
 36 44  1  1
  4  5  1  0
 37 45  1  0
  5  6  1  0
 32 46  2  0
  6  1  1  0
 14 47  1  6
 22 26  1  0
 13 48  1  1
 25 23  1  0
 48 49  1  0
 23 11  1  0
 48 50  1  0
 11 24  1  0
 50 51  1  0
 24 22  1  0
 42 52  1  0
 35 52  1  1
 44 53  1  0
  1  7  1  6
  1  2  1  0
 25 26  1  0
 32 27  1  0
 25 27  1  1
 11 12  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 12 13  1  0
 54 60  1  6
 28 29  2  0
 56 61  1  6
 29 30  1  0
 55 62  1  1
 13 14  1  0
 61 63  1  0
 58 40  1  1
 14 15  1  0
 15 64  1  6
 15 16  1  0
  5 62  1  1
M  END
> <Source_Id>
C11976
LMPK04000023

> <Synonyms>
Avermectin A2a
LMPK04000023

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin A2a

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C[C@H
](O)[C@@H]1C

> <MMDid>
8865

> <Molecular_Formula>
C49H76O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.518425

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
   28.9458   -3.3083    0.0000 C   0  0  2  0  0  0
   29.4000   -3.5708    0.0000 O   0  0
   29.8544   -3.3088    0.0000 C   0  0  1  0  0  0
   29.8547   -2.7842    0.0000 C   0  0  2  0  0  0
   29.4005   -2.5217    0.0000 C   0  0
   28.9461   -2.7838    0.0000 C   0  0
   27.5745   -3.0458    0.0000 C   0  0
   27.1167   -3.3083    0.0000 C   0  0
   26.6584   -3.0438    0.0000 C   0  0
   26.2001   -3.3083    0.0000 C   0  0  2  0  0  0
   26.2001   -3.8375    0.0000 C   0  0  2  0  0  0
   28.0324   -3.3083    0.0000 C   0  0  1  0  0  0
   28.9466   -3.8414    0.0000 C   0  0
   28.4918   -3.0457    0.0000 O   0  0
   28.4872   -4.1040    0.0000 C   0  0  2  0  0  0
   28.0330   -3.8384    0.0000 C   0  0
   28.4843   -4.6303    0.0000 O   0  0
   26.6596   -4.1013    0.0000 C   0  0
   26.6596   -4.6290    0.0000 C   0  0
   27.1159   -4.8900    0.0000 C   0  0
   27.1130   -5.4168    0.0000 C   0  0
   28.0284   -4.8950    0.0000 C   0  0
   28.0255   -5.4218    0.0000 C   0  0  1  0  0  0
   27.5696   -5.6808    0.0000 C   0  0  1  0  0  0
   27.5659   -6.2051    0.0000 C   0  0
   28.0181   -6.4705    0.0000 C   0  0
   28.4741   -6.2115    0.0000 C   0  0
   28.4777   -5.6872    0.0000 C   0  0
   26.6584   -2.5146    0.0000 C   0  0
   25.7419   -3.0438    0.0000 O   0  0
   25.7422   -4.1026    0.0000 C   0  0
   26.6539   -5.6800    0.0000 C   0  0
   27.5625   -5.1500    0.0000 O   0  0
   28.0144   -6.9996    0.0000 O   0  0
   28.9305   -6.4793    0.0000 C   0  0
   27.5705   -4.6297    0.0000 O   0  0
   30.3131   -2.5198    0.0000 C   0  0
   30.3126   -3.5736    0.0000 C   0  0
   30.3123   -4.1027    0.0000 C   0  0
   30.7710   -3.3092    0.0000 C   0  0
   31.2291   -3.5740    0.0000 C   0  0
 19 20  1  0
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
M  END
> <Source_Id>
C11977

> <Synonyms>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C(/C)\[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C=C[C@@H]1C

> <MMDid>
8866

> <Molecular_Formula>
C34H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.340005

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   29.0083  -11.4583    0.0000 C   0  0  2  0  0  0
   29.4625  -11.7208    0.0000 O   0  0
   29.9169  -11.4588    0.0000 C   0  0  1  0  0  0
   29.9172  -10.9342    0.0000 C   0  0  2  0  0  0
   29.4630  -10.6717    0.0000 C   0  0
   29.0086  -10.9338    0.0000 C   0  0
   27.6370  -11.1958    0.0000 C   0  0
   27.1792  -11.4583    0.0000 C   0  0
   26.7209  -11.1937    0.0000 C   0  0
   26.2626  -11.4583    0.0000 C   0  0  2  0  0  0
   26.2626  -11.9875    0.0000 C   0  0  2  0  0  0
   28.0949  -11.4583    0.0000 C   0  0  1  0  0  0
   29.0091  -11.9914    0.0000 C   0  0
   28.5543  -11.1957    0.0000 O   0  0
   28.5497  -12.2540    0.0000 C   0  0  2  0  0  0
   28.0955  -11.9884    0.0000 C   0  0
   28.5468  -12.7803    0.0000 O   0  0
   26.7221  -12.2513    0.0000 C   0  0
   26.7221  -12.7790    0.0000 C   0  0
   27.1784  -13.0400    0.0000 C   0  0
   27.1755  -13.5668    0.0000 C   0  0
   28.0909  -13.0450    0.0000 C   0  0
   28.0880  -13.5718    0.0000 C   0  0  1  0  0  0
   27.6321  -13.8308    0.0000 C   0  0  1  0  0  0
   27.6284  -14.3551    0.0000 C   0  0  1  0  0  0
   28.0806  -14.6205    0.0000 C   0  0
   28.5366  -14.3615    0.0000 C   0  0
   28.5402  -13.8372    0.0000 C   0  0
   26.7209  -10.6646    0.0000 C   0  0
   25.8044  -11.1937    0.0000 O   0  0
   25.8047  -12.2526    0.0000 C   0  0
   26.7164  -13.8300    0.0000 C   0  0
   27.6250  -13.3000    0.0000 O   0  0
   28.0769  -15.1496    0.0000 O   0  0
   28.9930  -14.6293    0.0000 C   0  0
   27.6330  -12.7797    0.0000 O   0  0
   30.3756  -10.6698    0.0000 C   0  0
   30.3751  -11.7236    0.0000 C   0  0
   30.3748  -12.2527    0.0000 C   0  0
   30.8335  -11.4592    0.0000 C   0  0
   31.2916  -11.7240    0.0000 C   0  0
   26.7083  -14.3583    0.0000 O   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  2  0
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
M  END
> <Source_Id>
C11978

> <Synonyms>
5-Oxoavermectin ''1a'' aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Oxoavermectin ''1a'' aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C

> <MMDid>
8867

> <Molecular_Formula>
C34H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.31927

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   29.1167  -20.2750    0.0000 C   0  0  2  0  0  0
   29.5708  -20.5375    0.0000 O   0  0
   30.0252  -20.2754    0.0000 C   0  0  1  0  0  0
   30.0255  -19.7509    0.0000 C   0  0  2  0  0  0
   29.5713  -19.4884    0.0000 C   0  0
   29.1169  -19.7504    0.0000 C   0  0
   27.7454  -20.0125    0.0000 C   0  0
   27.2875  -20.2750    0.0000 C   0  0
   26.8292  -20.0104    0.0000 C   0  0
   26.3710  -20.2750    0.0000 C   0  0  2  0  0  0
   26.3710  -20.8042    0.0000 C   0  0  2  0  0  0
   28.2032  -20.2750    0.0000 C   0  0  1  0  0  0
   29.1175  -20.8081    0.0000 C   0  0
   28.6626  -20.0124    0.0000 O   0  0
   28.6581  -21.0707    0.0000 C   0  0  2  0  0  0
   28.2038  -20.8051    0.0000 C   0  0
   28.6552  -21.5969    0.0000 O   0  0
   26.8305  -21.0680    0.0000 C   0  0
   26.8304  -21.5957    0.0000 C   0  0
   27.2867  -21.8566    0.0000 C   0  0
   27.2838  -22.3835    0.0000 C   0  0
   28.1992  -21.8617    0.0000 C   0  0
   28.1963  -22.3885    0.0000 C   0  0  1  0  0  0
   27.7404  -22.6475    0.0000 C   0  0  1  0  0  0
   27.7367  -23.1718    0.0000 C   0  0  1  0  0  0
   28.1890  -23.4371    0.0000 C   0  0  1  0  0  0
   28.6449  -23.1782    0.0000 C   0  0
   28.6486  -22.6538    0.0000 C   0  0
   26.8292  -19.4812    0.0000 C   0  0
   25.9127  -20.0104    0.0000 O   0  0
   25.9130  -21.0693    0.0000 C   0  0
   26.8248  -22.6466    0.0000 C   0  0
   27.7333  -22.1167    0.0000 O   0  0
   28.1853  -23.9663    0.0000 O   0  0
   29.1013  -23.4460    0.0000 C   0  0
   27.7414  -21.5964    0.0000 O   0  0
   30.4839  -19.4865    0.0000 C   0  0
   30.4834  -20.5402    0.0000 C   0  0
   30.4831  -21.0694    0.0000 C   0  0
   30.9418  -20.2759    0.0000 C   0  0
   31.3999  -20.5407    0.0000 C   0  0
   26.8167  -23.1750    0.0000 O   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
M  END
> <Source_Id>
C11979

> <Synonyms>
Avermectin B1a aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B1a aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C

> <MMDid>
8868

> <Molecular_Formula>
C34H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.33492

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   28.9667  -28.8708    0.0000 C   0  0  2  0  0  0
   29.4208  -29.1333    0.0000 O   0  0
   29.8752  -28.8713    0.0000 C   0  0  1  0  0  0
   29.8755  -28.3467    0.0000 C   0  0  2  0  0  0
   29.4213  -28.0842    0.0000 C   0  0
   28.9669  -28.3463    0.0000 C   0  0
   27.5954  -28.6083    0.0000 C   0  0
   27.1375  -28.8708    0.0000 C   0  0
   26.6792  -28.6063    0.0000 C   0  0
   26.2210  -28.8708    0.0000 C   0  0  2  0  0  0
   26.2210  -29.4000    0.0000 C   0  0  2  0  0  0
   28.0532  -28.8708    0.0000 C   0  0  1  0  0  0
   28.9675  -29.4039    0.0000 C   0  0
   28.5126  -28.6082    0.0000 O   0  0
   28.5081  -29.6665    0.0000 C   0  0  2  0  0  0
   28.0538  -29.4009    0.0000 C   0  0
   28.5052  -30.1928    0.0000 O   0  0
   26.6805  -29.6638    0.0000 C   0  0
   26.6804  -30.1915    0.0000 C   0  0
   27.1367  -30.4525    0.0000 C   0  0
   27.1338  -30.9793    0.0000 C   0  0
   28.0492  -30.4575    0.0000 C   0  0
   28.0463  -30.9843    0.0000 C   0  0  1  0  0  0
   27.5904  -31.2433    0.0000 C   0  0  1  0  0  0
   27.5867  -31.7676    0.0000 C   0  0  1  0  0  0
   28.0390  -32.0330    0.0000 C   0  0  1  0  0  0
   28.4949  -31.7740    0.0000 C   0  0
   28.4986  -31.2497    0.0000 C   0  0
   26.6792  -28.0771    0.0000 C   0  0
   25.7627  -28.6063    0.0000 O   0  0
   25.7630  -29.6651    0.0000 C   0  0
   26.6748  -31.2425    0.0000 C   0  0
   27.5833  -30.7125    0.0000 O   0  0
   28.0353  -32.5621    0.0000 O   0  0
   28.9513  -32.0418    0.0000 C   0  0
   27.5914  -30.1922    0.0000 O   0  0
   30.3339  -28.0823    0.0000 C   0  0
   30.3334  -29.1361    0.0000 C   0  0
   30.3331  -29.6652    0.0000 C   0  0
   30.7918  -28.8717    0.0000 C   0  0
   31.2499  -29.1365    0.0000 C   0  0
   26.6667  -31.7708    0.0000 O   0  0
   28.4917  -32.8299    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 11 18  1  0
  5  6  2  0
  1  6  1  1
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
 34 43  1  0
  8  9  2  0
M  END
> <Source_Id>
C11980

> <Synonyms>
Avermectin A1a aglycone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A1a aglycone

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C

> <MMDid>
8869

> <Molecular_Formula>
C35H50O8

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.35057

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
   40.3375  -20.1542    0.0000 C   0  0  2  0  0  0
   40.7917  -20.4167    0.0000 O   0  0
   41.2461  -20.1546    0.0000 C   0  0  1  0  0  0
   41.2463  -19.6300    0.0000 C   0  0  2  0  0  0
   40.7922  -19.3675    0.0000 C   0  0
   40.3377  -19.6296    0.0000 C   0  0
   38.9662  -19.8917    0.0000 C   0  0
   38.5083  -20.1542    0.0000 C   0  0
   38.0501  -19.8896    0.0000 C   0  0
   37.5918  -20.1542    0.0000 C   0  0  2  0  0  0
   37.5918  -20.6833    0.0000 C   0  0  2  0  0  0
   39.4240  -20.1542    0.0000 C   0  0  1  0  0  0
   40.3383  -20.6872    0.0000 C   0  0
   39.8834  -19.8915    0.0000 O   0  0
   39.8789  -20.9499    0.0000 C   0  0  2  0  0  0
   39.4246  -20.6842    0.0000 C   0  0
   39.8760  -21.4761    0.0000 O   0  0
   38.0513  -20.9471    0.0000 C   0  0
   38.0513  -21.4748    0.0000 C   0  0
   38.5076  -21.7358    0.0000 C   0  0
   38.5047  -22.2626    0.0000 C   0  0
   39.4201  -21.7408    0.0000 C   0  0
   39.4172  -22.2677    0.0000 C   0  0  1  0  0  0
   38.9612  -22.5266    0.0000 C   0  0  1  0  0  0
   38.9576  -23.0510    0.0000 C   0  0  1  0  0  0
   39.4098  -23.3163    0.0000 C   0  0  1  0  0  0
   39.8657  -23.0573    0.0000 C   0  0
   39.8694  -22.5330    0.0000 C   0  0
   38.0501  -19.3604    0.0000 C   0  0
   37.1335  -19.8896    0.0000 O   0  0
   37.1338  -20.9485    0.0000 C   0  0
   38.0456  -22.5258    0.0000 C   0  0
   38.9542  -21.9958    0.0000 O   0  0
   39.4061  -23.8455    0.0000 O   0  0
   40.3221  -23.3251    0.0000 C   0  0
   38.9622  -21.4756    0.0000 O   0  0
   41.7047  -19.3657    0.0000 C   0  0
   41.7042  -20.4194    0.0000 C   0  0
   41.7040  -20.9486    0.0000 C   0  0
   42.1626  -20.1550    0.0000 C   0  0
   42.6208  -20.4198    0.0000 C   0  0
   38.0375  -23.0542    0.0000 O   0  0
   35.7635  -20.1542    0.0000 C   0  0  1  0  0  0
   35.7635  -20.6833    0.0000 C   0  0  1  0  0  0
   36.2213  -20.9500    0.0000 C   0  0  2  0  0  0
   36.6792  -20.6833    0.0000 C   0  0
   36.6792  -20.1542    0.0000 C   0  0  1  0  0  0
   36.2213  -19.8917    0.0000 O   0  0
   35.3056  -19.8889    0.0000 C   0  0
   36.2213  -21.4792    0.0000 O   0  0
   35.3047  -20.9470    0.0000 O   0  0
   36.6796  -21.7437    0.0000 C   0  0
 12 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 10 11  1  0
 43 49  1  6
 11 18  1  0
 45 50  1  6
  5  6  2  0
 44 51  1  1
  1  6  1  1
 50 52  1  0
 47 30  1  1
M  END
> <Source_Id>
C11981

> <Synonyms>
Avermectin B1a monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin B1a monosaccharide

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2)C=C[C@@H]1C

> <MMDid>
8870

> <Molecular_Formula>
C41H60O11

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.413565

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   40.6708  -29.2000    0.0000 C   0  0  2  0  0  0
   41.1250  -29.4625    0.0000 O   0  0
   41.5794  -29.2004    0.0000 C   0  0  1  0  0  0
   41.5797  -28.6759    0.0000 C   0  0  2  0  0  0
   41.1255  -28.4134    0.0000 C   0  0
   40.6711  -28.6754    0.0000 C   0  0
   39.2995  -28.9375    0.0000 C   0  0
   38.8417  -29.2000    0.0000 C   0  0
   38.3834  -28.9354    0.0000 C   0  0
   37.9251  -29.2000    0.0000 C   0  0  2  0  0  0
   37.9251  -29.7292    0.0000 C   0  0  2  0  0  0
   39.7574  -29.2000    0.0000 C   0  0  1  0  0  0
   40.6716  -29.7331    0.0000 C   0  0
   40.2168  -28.9374    0.0000 O   0  0
   40.2122  -29.9957    0.0000 C   0  0  2  0  0  0
   39.7580  -29.7301    0.0000 C   0  0
   40.2093  -30.5219    0.0000 O   0  0
   38.3846  -29.9930    0.0000 C   0  0
   38.3846  -30.5207    0.0000 C   0  0
   38.8409  -30.7816    0.0000 C   0  0
   38.8380  -31.3085    0.0000 C   0  0
   39.7534  -30.7867    0.0000 C   0  0
   39.7505  -31.3135    0.0000 C   0  0  1  0  0  0
   39.2946  -31.5725    0.0000 C   0  0  1  0  0  0
   39.2909  -32.0968    0.0000 C   0  0  1  0  0  0
   39.7431  -32.3622    0.0000 C   0  0  1  0  0  0
   40.1991  -32.1032    0.0000 C   0  0
   40.2027  -31.5788    0.0000 C   0  0
   38.3834  -28.4062    0.0000 C   0  0
   37.4668  -28.9354    0.0000 O   0  0
   37.4672  -29.9943    0.0000 C   0  0
   38.3789  -31.5716    0.0000 C   0  0
   39.2875  -31.0417    0.0000 O   0  0
   39.7394  -32.8913    0.0000 O   0  0
   40.6555  -32.3710    0.0000 C   0  0
   39.2955  -30.5214    0.0000 O   0  0
   42.0381  -28.4115    0.0000 C   0  0
   42.0376  -29.4652    0.0000 C   0  0
   42.0373  -29.9944    0.0000 C   0  0
   42.4960  -29.2009    0.0000 C   0  0
   42.9541  -29.4657    0.0000 C   0  0
   38.3708  -32.1000    0.0000 O   0  0
   40.1958  -33.1591    0.0000 C   0  0
   36.0926  -29.2000    0.0000 C   0  0  1  0  0  0
   36.0926  -29.7292    0.0000 C   0  0  1  0  0  0
   36.5505  -29.9958    0.0000 C   0  0  2  0  0  0
   37.0083  -29.7292    0.0000 C   0  0
   37.0083  -29.2000    0.0000 C   0  0  1  0  0  0
   36.5505  -28.9375    0.0000 O   0  0
   35.6348  -28.9347    0.0000 C   0  0
   36.5505  -30.5250    0.0000 O   0  0
   35.6339  -29.9929    0.0000 O   0  0
   37.0088  -30.7896    0.0000 C   0  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 13  1  0
  9 29  1  0
 13  1  1  0
 10 30  1  6
  1 14  1  0
 11 31  1  6
 14 12  1  0
 21 32  1  0
 12  7  1  1
 24 33  1  6
  7  8  1  0
 26 34  1  1
  1  2  1  6
 27 35  1  0
 15 16  1  0
 22 36  2  0
 22 17  1  0
  4 37  1  6
 15 17  1  1
  3 38  1  1
  2  3  1  0
 38 39  1  0
  3  4  1  0
 38 40  1  0
 18 19  2  0
 40 41  1  0
 19 20  1  0
 32 42  1  0
 25 42  1  1
  4  5  1  0
 34 43  1  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
 23 22  1  6
 10 11  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 11 18  1  0
 44 50  1  6
  5  6  2  0
 46 51  1  6
  1  6  1  1
 45 52  1  1
 51 53  1  0
 48 30  1  1
 12 16  1  0
M  END
> <Source_Id>
C11982

> <Synonyms>
Avermectin A1a monosaccharide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Avermectin A1a monosaccharide

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C\5/CO[C@@H]6[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2)C=C[C@@H]1C

> <MMDid>
8871

> <Molecular_Formula>
C42H62O11

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.429215

$$$$

  SciTegic01210910582D

 62 68  0  0  1  0            999 V2000
   46.2843  -21.3208    0.0000 C   0  0  1  0  0  0
   46.2843  -21.8500    0.0000 C   0  0  1  0  0  0
   46.7421  -22.1167    0.0000 C   0  0  2  0  0  0
   47.2000  -21.8500    0.0000 C   0  0
   47.2000  -21.3208    0.0000 C   0  0  1  0  0  0
   46.7421  -21.0583    0.0000 O   0  0
   45.8264  -21.0556    0.0000 C   0  0
   46.7421  -22.6458    0.0000 O   0  0
   45.8255  -22.1137    0.0000 O   0  0
   47.2004  -22.9104    0.0000 C   0  0
   52.6917  -20.2667    0.0000 C   0  0  2  0  0  0
   53.1458  -20.5292    0.0000 O   0  0
   53.6002  -20.2671    0.0000 C   0  0  1  0  0  0
   53.6005  -19.7425    0.0000 C   0  0  2  0  0  0
   53.1463  -19.4800    0.0000 C   0  0
   52.6919  -19.7421    0.0000 C   0  0
   51.3204  -20.0042    0.0000 C   0  0
   50.8625  -20.2667    0.0000 C   0  0
   50.4042  -20.0021    0.0000 C   0  0
   49.9460  -20.2667    0.0000 C   0  0  2  0  0  0
   49.9460  -20.7958    0.0000 C   0  0  2  0  0  0
   51.7782  -20.2667    0.0000 C   0  0  1  0  0  0
   52.6925  -20.7997    0.0000 C   0  0
   52.2376  -20.0040    0.0000 O   0  0
   52.2331  -21.0624    0.0000 C   0  0  2  0  0  0
   51.7788  -20.7967    0.0000 C   0  0
   52.2302  -21.5886    0.0000 O   0  0
   50.4055  -21.0596    0.0000 C   0  0
   50.4054  -21.5873    0.0000 C   0  0
   50.8617  -21.8483    0.0000 C   0  0
   50.8588  -22.3751    0.0000 C   0  0
   51.7742  -21.8533    0.0000 C   0  0
   51.7713  -22.3802    0.0000 C   0  0  1  0  0  0
   51.3154  -22.6391    0.0000 C   0  0  1  0  0  0
   51.3117  -23.1635    0.0000 C   0  0  1  0  0  0
   51.7640  -23.4288    0.0000 C   0  0  1  0  0  0
   52.2199  -23.1698    0.0000 C   0  0
   52.2236  -22.6455    0.0000 C   0  0
   50.4042  -19.4729    0.0000 C   0  0
   49.4877  -20.0021    0.0000 O   0  0
   49.4880  -21.0610    0.0000 C   0  0
   50.3998  -22.6383    0.0000 C   0  0
   51.3083  -22.1083    0.0000 O   0  0
   51.7603  -23.9580    0.0000 O   0  0
   52.6763  -23.4376    0.0000 C   0  0
   51.3164  -21.5881    0.0000 O   0  0
   54.0589  -19.4782    0.0000 C   0  0
   54.0584  -20.5319    0.0000 C   0  0
   54.0581  -21.0611    0.0000 C   0  0
   54.5168  -20.2675    0.0000 C   0  0
   54.9749  -20.5323    0.0000 C   0  0
   50.3917  -23.1667    0.0000 O   0  0
   48.1176  -20.2667    0.0000 C   0  0  1  0  0  0
   48.1176  -20.7958    0.0000 C   0  0  1  0  0  0
   48.5755  -21.0625    0.0000 C   0  0  2  0  0  0
   49.0333  -20.7958    0.0000 C   0  0
   49.0333  -20.2667    0.0000 C   0  0  1  0  0  0
   48.5755  -20.0042    0.0000 O   0  0
   47.6598  -20.0014    0.0000 C   0  0
   48.5755  -21.5917    0.0000 O   0  0
   47.6589  -21.0595    0.0000 O   0  0
   49.0338  -21.8562    0.0000 C   0  0
 14 15  1  0
 15 16  2  0
 30 31  2  0
 31 34  1  0
 33 32  1  6
 11 16  1  1
  3  8  1  6
 22 17  1  1
 17 18  1  0
  2  3  1  0
  2  9  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  3  4  1  0
 19 39  1  0
  8 10  1  0
 20 40  1  6
 18 19  2  0
 21 41  1  6
 19 20  1  0
 31 42  1  0
 20 21  1  0
 34 43  1  6
 21 28  1  0
 36 44  1  1
  4  5  1  0
 37 45  1  0
  5  6  1  0
 32 46  2  0
  6  1  1  0
 14 47  1  6
 22 26  1  0
 13 48  1  1
 25 23  1  0
 48 49  1  0
 23 11  1  0
 48 50  1  0
 11 24  1  0
 50 51  1  0
 24 22  1  0
 42 52  1  0
 35 52  1  1
  1  7  1  6
  1  2  1  0
 25 26  1  0
 32 27  1  0
 25 27  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 11 12  1  6
 53 59  1  6
 12 13  1  0
 55 60  1  6
 28 29  2  0
 54 61  1  1
 29 30  1  0
 60 62  1  0
 57 40  1  1
 13 14  1  0
  5 61  1  1
M  END
> <Source_Id>
C11983
LMPK04000024

> <Synonyms>
Avermectin B1a
LMPK04000024

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin B1a

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@
@H]1C

> <MMDid>
8872

> <Molecular_Formula>
C48H72O14

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.49221

$$$$

  SciTegic01210910582D

 63 69  0  0  1  0            999 V2000
   46.6135  -30.3667    0.0000 C   0  0  1  0  0  0
   46.6135  -30.8958    0.0000 C   0  0  1  0  0  0
   47.0713  -31.1625    0.0000 C   0  0  2  0  0  0
   47.5292  -30.8958    0.0000 C   0  0
   47.5292  -30.3667    0.0000 C   0  0  1  0  0  0
   47.0713  -30.1042    0.0000 O   0  0
   46.1556  -30.1014    0.0000 C   0  0
   47.0713  -31.6917    0.0000 O   0  0
   46.1547  -31.1595    0.0000 O   0  0
   47.5296  -31.9562    0.0000 C   0  0
   53.0250  -29.3125    0.0000 C   0  0  2  0  0  0
   53.4792  -29.5750    0.0000 O   0  0
   53.9336  -29.3129    0.0000 C   0  0  1  0  0  0
   53.9338  -28.7884    0.0000 C   0  0  2  0  0  0
   53.4797  -28.5259    0.0000 C   0  0
   53.0252  -28.7879    0.0000 C   0  0
   51.6537  -29.0500    0.0000 C   0  0
   51.1958  -29.3125    0.0000 C   0  0
   50.7376  -29.0479    0.0000 C   0  0
   50.2793  -29.3125    0.0000 C   0  0  2  0  0  0
   50.2793  -29.8417    0.0000 C   0  0  2  0  0  0
   52.1115  -29.3125    0.0000 C   0  0  1  0  0  0
   53.0258  -29.8456    0.0000 C   0  0
   52.5709  -29.0499    0.0000 O   0  0
   52.5664  -30.1082    0.0000 C   0  0  2  0  0  0
   52.1121  -29.8426    0.0000 C   0  0
   52.5635  -30.6344    0.0000 O   0  0
   50.7388  -30.1055    0.0000 C   0  0
   50.7388  -30.6332    0.0000 C   0  0
   51.1951  -30.8941    0.0000 C   0  0
   51.1922  -31.4210    0.0000 C   0  0
   52.1076  -30.8992    0.0000 C   0  0
   52.1047  -31.4260    0.0000 C   0  0  1  0  0  0
   51.6487  -31.6850    0.0000 C   0  0  1  0  0  0
   51.6451  -32.2093    0.0000 C   0  0  1  0  0  0
   52.0973  -32.4747    0.0000 C   0  0  1  0  0  0
   52.5532  -32.2157    0.0000 C   0  0
   52.5569  -31.6913    0.0000 C   0  0
   50.7376  -28.5187    0.0000 C   0  0
   49.8210  -29.0479    0.0000 O   0  0
   49.8213  -30.1068    0.0000 C   0  0
   50.7331  -31.6841    0.0000 C   0  0
   51.6417  -31.1542    0.0000 O   0  0
   52.0936  -33.0038    0.0000 O   0  0
   53.0096  -32.4835    0.0000 C   0  0
   51.6497  -30.6339    0.0000 O   0  0
   54.3922  -28.5240    0.0000 C   0  0
   54.3917  -29.5777    0.0000 C   0  0
   54.3915  -30.1069    0.0000 C   0  0
   54.8501  -29.3134    0.0000 C   0  0
   55.3083  -29.5782    0.0000 C   0  0
   50.7250  -32.2125    0.0000 O   0  0
   52.5500  -33.2716    0.0000 C   0  0
   48.4468  -29.3125    0.0000 C   0  0  1  0  0  0
   48.4468  -29.8417    0.0000 C   0  0  1  0  0  0
   48.9046  -30.1083    0.0000 C   0  0  2  0  0  0
   49.3625  -29.8417    0.0000 C   0  0
   49.3625  -29.3125    0.0000 C   0  0  1  0  0  0
   48.9046  -29.0500    0.0000 O   0  0
   47.9889  -29.0472    0.0000 C   0  0
   48.9046  -30.6375    0.0000 O   0  0
   47.9880  -30.1054    0.0000 O   0  0
   49.3629  -30.9021    0.0000 C   0  0
 15 16  2  0
 30 31  2  0
 31 34  1  0
 33 32  1  6
 11 16  1  1
  3  8  1  6
 22 17  1  1
 17 18  1  0
  2  3  1  0
  2  9  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
  3  4  1  0
 19 39  1  0
  8 10  1  0
 20 40  1  6
 18 19  2  0
 21 41  1  6
 19 20  1  0
 31 42  1  0
 20 21  1  0
 34 43  1  6
 21 28  1  0
 36 44  1  1
  4  5  1  0
 37 45  1  0
  5  6  1  0
 32 46  2  0
  6  1  1  0
 14 47  1  6
 22 26  1  0
 13 48  1  1
 25 23  1  0
 48 49  1  0
 23 11  1  0
 48 50  1  0
 11 24  1  0
 50 51  1  0
 24 22  1  0
 42 52  1  0
 35 52  1  1
 44 53  1  0
  1  7  1  6
  1  2  1  0
 25 26  1  0
 32 27  1  0
 25 27  1  1
 11 12  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 12 13  1  0
 54 60  1  6
 28 29  2  0
 56 61  1  6
 29 30  1  0
 55 62  1  1
 13 14  1  0
 61 63  1  0
 58 40  1  1
 14 15  1  0
  5 62  1  1
M  END
> <Source_Id>
C11984
LMPK04000025

> <Synonyms>
Avermectin A1a
LMPK04000025

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Avermectin A1a

> <Canonical_Smiles>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C
@@H]1C

> <MMDid>
8873

> <Molecular_Formula>
C49H74O14

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.50786

$$$$

  SciTegic01210910582D

 61 64  0  0  1  0            999 V2000
   53.9480  -10.2203    0.0000 O   0  0
   54.3653  -10.9478    0.0000 C   0  0  2  0  0  0
   54.3653   -9.5065    0.0000 C   0  0  2  0  0  0
   55.1928  -10.9478    0.0000 C   0  0
   55.1928   -9.5065    0.0000 C   0  0  1  0  0  0
   55.6066  -10.2237    0.0000 C   0  0  2  0  0  0
   55.6066   -8.7789    0.0000 O   0  0
   56.4406  -10.2219    0.0000 N   0  0
   53.9538   -8.7893    0.0000 C   0  0
   56.8591  -10.9433    0.0000 C   0  0
   56.8561   -9.4988    0.0000 C   0  0
   53.4415  -12.9592    0.0000 C   0  0  1  0  0  0
   52.7036  -13.3902    0.0000 C   0  0  2  0  0  0
   54.1587  -13.3867    0.0000 O   0  0
   53.4415  -12.1178    0.0000 C   0  0  2  0  0  0
   52.7036  -14.2350    0.0000 C   0  0  2  0  0  0
   52.1070  -12.7867    0.0000 C   0  0
   54.8863  -12.9592    0.0000 C   0  0  1  0  0  0
   52.7036  -11.6971    0.0000 C   0  0
   54.1553  -11.8385    0.0000 C   0  0
   53.5656  -11.2661    0.0000 O   0  0
   53.4346  -14.6040    0.0000 O   0  0
   51.9760  -14.6557    0.0000 C   0  0  2  0  0  0
   55.3036  -13.6867    0.0000 C   0  0  1  0  0  0
   55.3036  -12.2454    0.0000 O   0  0
   52.7036  -10.8488    0.0000 C   0  0  2  0  0  0
   53.8380  -15.3005    0.0000 C   0  0  1  0  0  0
   51.2484  -14.2350    0.0000 C   0  0
   51.9760  -15.5109    0.0000 C   0  0
   56.1311  -13.6867    0.0000 C   0  0  2  0  0  0
   54.8311  -14.3592    0.0000 O   0  0
   56.1311  -12.2454    0.0000 C   0  0  1  0  0  0
   51.9760  -10.4212    0.0000 C   0  0
   53.4415  -10.4212    0.0000 C   0  0
   53.8346  -16.1074    0.0000 C   0  0
   54.5311  -14.9040    0.0000 O   0  0
   51.2484  -13.3902    0.0000 O   0  0
   50.7553  -14.5764    0.0000 O   0  0
   56.5449  -12.9626    0.0000 C   0  0
   56.8036  -14.2971    0.0000 N   0  0
   56.5449  -11.5178    0.0000 C   0  0
   51.2484  -10.8488    0.0000 C   0  0  1  0  0  0
   51.9760   -9.5799    0.0000 O   0  0
   54.5208  -16.5109    0.0000 C   0  0  1  0  0  0
   55.2277  -15.3143    0.0000 C   0  0  2  0  0  0
   50.5070  -12.9592    0.0000 C   0  0  1  0  0  0
   57.4449  -13.8730    0.0000 C   0  0
   57.4863  -14.7178    0.0000 C   0  0
   51.2484  -11.6971    0.0000 C   0  0  2  0  0  0
   50.5070  -10.4212    0.0000 C   0  0
   55.2208  -16.1178    0.0000 C   0  0  2  0  0  0
   55.0311  -17.1350    0.0000 C   0  0
   54.0277  -17.1764    0.0000 O   0  0
   55.9105  -14.9005    0.0000 C   0  0
   50.5070  -12.1178    0.0000 C   0  0  1  0  0  0
   49.7725  -13.3799    0.0000 C   0  0
   51.9725  -12.1143    0.0000 O   0  0
   55.9070  -16.5109    0.0000 O   0  0
   49.7967  -11.6454    0.0000 C   0  0
   50.5380  -11.2936    0.0000 O   0  0
   49.7656  -14.2281    0.0000 C   0  0
  5  7  1  6
  5  6  1  0
  6  8  1  6
  1  2  1  0
  3  9  1  1
  1  3  1  0
  8 10  1  0
  2  4  1  0
  8 11  1  0
  3  5  1  0
  4  6  1  0
 12 13  1  0
 12 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  6
 18 14  1  6
 15 19  1  0
 15 20  1  6
 15 21  1  1
 16 22  1  6
 16 23  1  0
 18 24  1  0
 18 25  1  0
 19 26  1  0
 27 22  1  6
 23 28  1  0
 23 29  1  1
 24 30  1  0
 24 31  1  1
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  1  0
 28 37  1  0
 28 38  2  0
 30 39  1  0
 30 40  1  6
 32 41  1  6
 33 42  1  0
 33 43  2  0
 35 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  1  0
 42 49  1  0
 42 50  1  1
 44 51  1  0
 44 52  1  1
 44 53  1  6
 45 54  1  1
 46 55  1  0
 46 56  1  6
 49 57  1  1
 51 58  1  6
 55 59  1  6
 55 60  1  1
 56 61  1  0
 32 39  1  0
 45 51  1  0
 49 55  1  0
  2 21  1  6
M  END
> <Source_Id>
C11985
LMPK04000026

> <Synonyms>
Megalomicin A
LMPK04000026

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Megalomicin A

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]4C[C@H]([C@@H](O)[C@H
](C)O4)N(C)C

> <MMDid>
8874

> <Molecular_Formula>
C44H80N2O15

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.555873

$$$$

  SciTegic01210910582D

 64 67  0  0  1  0            999 V2000
   52.6396    1.8547    0.0000 O   0  0
   53.0569    1.1272    0.0000 C   0  0  2  0  0  0
   53.0569    2.5685    0.0000 C   0  0  2  0  0  0
   53.8844    1.1272    0.0000 C   0  0
   53.8844    2.5685    0.0000 C   0  0  1  0  0  0
   54.2982    1.8513    0.0000 C   0  0  2  0  0  0
   54.2982    3.2961    0.0000 O   0  0
   55.1322    1.8531    0.0000 N   0  0
   52.6455    3.2857    0.0000 C   0  0
   55.5507    1.1317    0.0000 C   0  0
   55.5477    2.5762    0.0000 C   0  0
   52.1332   -0.8842    0.0000 C   0  0  1  0  0  0
   51.3953   -1.3152    0.0000 C   0  0  2  0  0  0
   52.8504   -1.3117    0.0000 O   0  0
   52.1332   -0.0428    0.0000 C   0  0  2  0  0  0
   51.3953   -2.1600    0.0000 C   0  0  2  0  0  0
   50.7987   -0.7117    0.0000 C   0  0
   53.5780   -0.8842    0.0000 C   0  0  1  0  0  0
   51.3953    0.3779    0.0000 C   0  0
   52.8470    0.2365    0.0000 C   0  0
   52.2573    0.8089    0.0000 O   0  0
   52.1263   -2.5290    0.0000 O   0  0
   50.6677   -2.5807    0.0000 C   0  0  2  0  0  0
   53.9953   -1.6117    0.0000 C   0  0  1  0  0  0
   53.9953   -0.1704    0.0000 O   0  0
   51.3953    1.2262    0.0000 C   0  0  2  0  0  0
   52.5297   -3.2255    0.0000 C   0  0  1  0  0  0
   49.9401   -2.1600    0.0000 C   0  0
   50.6677   -3.4359    0.0000 C   0  0
   54.8228   -1.6117    0.0000 C   0  0  2  0  0  0
   53.5228   -2.2842    0.0000 O   0  0
   54.8228   -0.1704    0.0000 C   0  0  1  0  0  0
   50.6677    1.6538    0.0000 C   0  0
   52.1332    1.6538    0.0000 C   0  0
   52.5263   -4.0324    0.0000 C   0  0
   53.2228   -2.8290    0.0000 O   0  0
   49.9401   -1.3152    0.0000 O   0  0
   49.4470   -2.5014    0.0000 O   0  0
   55.2366   -0.8876    0.0000 C   0  0
   55.4953   -2.2221    0.0000 N   0  0
   55.2366    0.5572    0.0000 C   0  0
   49.9401    1.2262    0.0000 C   0  0  1  0  0  0
   50.6677    2.4951    0.0000 O   0  0
   53.2125   -4.4359    0.0000 C   0  0  1  0  0  0
   53.9194   -3.2393    0.0000 C   0  0  2  0  0  0
   49.1987   -0.8842    0.0000 C   0  0  1  0  0  0
   56.1366   -1.7980    0.0000 C   0  0
   56.1780   -2.6428    0.0000 C   0  0
   49.9401    0.3779    0.0000 C   0  0  2  0  0  0
   49.1987    1.6538    0.0000 C   0  0
   53.9125   -4.0428    0.0000 C   0  0  2  0  0  0
   53.7228   -5.0600    0.0000 C   0  0
   52.7194   -5.1014    0.0000 O   0  0
   54.6022   -2.8255    0.0000 C   0  0
   49.1987   -0.0428    0.0000 C   0  0  1  0  0  0
   48.4642   -1.3049    0.0000 C   0  0
   50.6642   -0.0393    0.0000 O   0  0
   54.5987   -4.4359    0.0000 O   0  0
   48.4884    0.4296    0.0000 C   0  0
   49.2297    0.7814    0.0000 O   0  0
   48.4573   -2.1531    0.0000 C   0  0
   55.2822   -4.0382    0.0000 C   0  0
   55.9684   -4.4313    0.0000 C   0  0
   55.2796   -3.2474    0.0000 O   0  0
  6  8  1  6
  1  2  1  0
  3  9  1  1
  1  3  1  0
  8 10  1  0
  2  4  1  0
  8 11  1  0
  3  5  1  0
  4  6  1  0
 12 13  1  0
 12 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  6
 18 14  1  6
 15 19  1  0
 15 20  1  6
 15 21  1  1
 16 22  1  6
 16 23  1  0
 18 24  1  0
 18 25  1  0
 19 26  1  0
 27 22  1  6
 23 28  1  0
 23 29  1  1
 24 30  1  0
 24 31  1  1
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  1  0
 28 37  1  0
 28 38  2  0
 30 39  1  0
 30 40  1  6
 32 41  1  6
 33 42  1  0
 33 43  2  0
 35 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  1  0
 42 49  1  0
 42 50  1  1
 44 51  1  0
 44 52  1  1
 44 53  1  6
 45 54  1  1
 46 55  1  0
 46 56  1  6
 49 57  1  1
 51 58  1  6
 55 59  1  6
 55 60  1  1
 56 61  1  0
 32 39  1  0
 45 51  1  0
 49 55  1  0
  2 21  1  6
  5  7  1  6
 58 62  1  0
  5  6  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Source_Id>
C11986
LMPK04000027

> <Synonyms>
Megalomicin B
LMPK04000027

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Megalomicin B

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]4C[C@H]([C@@H](
O)[C@H](C)O4)N(C)C

> <MMDid>
8875

> <Molecular_Formula>
C46H82N2O16

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.566438

$$$$

  SciTegic01210910582D

 67 70  0  0  1  0            999 V2000
    6.4771   -3.4120    0.0000 O   0  0
    6.8944   -4.1395    0.0000 C   0  0  2  0  0  0
    6.8944   -2.6982    0.0000 C   0  0  2  0  0  0
    7.7219   -4.1395    0.0000 C   0  0
    7.7219   -2.6982    0.0000 C   0  0  1  0  0  0
    8.1357   -3.4154    0.0000 C   0  0  2  0  0  0
    8.1357   -1.9706    0.0000 O   0  0
    8.9697   -3.4136    0.0000 N   0  0
    6.4830   -1.9810    0.0000 C   0  0
    9.3882   -4.1350    0.0000 C   0  0
    9.3852   -2.6905    0.0000 C   0  0
    5.9707   -6.1509    0.0000 C   0  0  1  0  0  0
    5.2328   -6.5819    0.0000 C   0  0  2  0  0  0
    6.6879   -6.5784    0.0000 O   0  0
    5.9707   -5.3095    0.0000 C   0  0  2  0  0  0
    5.2328   -7.4267    0.0000 C   0  0  2  0  0  0
    4.6362   -5.9784    0.0000 C   0  0
    7.4155   -6.1509    0.0000 C   0  0  1  0  0  0
    5.2328   -4.8888    0.0000 C   0  0
    6.6845   -5.0302    0.0000 C   0  0
    6.0948   -4.4578    0.0000 O   0  0
    5.9638   -7.7957    0.0000 O   0  0
    4.5052   -7.8474    0.0000 C   0  0  2  0  0  0
    7.8328   -6.8784    0.0000 C   0  0  1  0  0  0
    7.8328   -5.4371    0.0000 O   0  0
    5.2328   -4.0405    0.0000 C   0  0  2  0  0  0
    6.3672   -8.4922    0.0000 C   0  0  1  0  0  0
    3.7776   -7.4267    0.0000 C   0  0
    4.5052   -8.7026    0.0000 C   0  0
    8.6603   -6.8784    0.0000 C   0  0  2  0  0  0
    7.3603   -7.5509    0.0000 O   0  0
    8.6603   -5.4371    0.0000 C   0  0  1  0  0  0
    4.5052   -3.6129    0.0000 C   0  0
    5.9707   -3.6129    0.0000 C   0  0
    6.3638   -9.2991    0.0000 C   0  0
    7.0603   -8.0957    0.0000 O   0  0
    3.7776   -6.5819    0.0000 O   0  0
    3.2845   -7.7681    0.0000 O   0  0
    9.0741   -6.1543    0.0000 C   0  0
    9.3328   -7.4888    0.0000 N   0  0
    9.0741   -4.7095    0.0000 C   0  0
    3.7776   -4.0405    0.0000 C   0  0  1  0  0  0
    4.5052   -2.7716    0.0000 O   0  0
    7.0500   -9.7026    0.0000 C   0  0  1  0  0  0
    7.7569   -8.5060    0.0000 C   0  0  2  0  0  0
    3.0362   -6.1509    0.0000 C   0  0  1  0  0  0
    9.9741   -7.0647    0.0000 C   0  0
   10.0155   -7.9095    0.0000 C   0  0
    3.7776   -4.8888    0.0000 C   0  0  2  0  0  0
    3.0362   -3.6129    0.0000 C   0  0
    7.7500   -9.3095    0.0000 C   0  0  2  0  0  0
    7.5603  -10.3267    0.0000 C   0  0
    6.5569  -10.3681    0.0000 O   0  0
    8.4397   -8.0922    0.0000 C   0  0
    3.0362   -5.3095    0.0000 C   0  0  1  0  0  0
    2.3017   -6.5716    0.0000 C   0  0
    4.5017   -5.3060    0.0000 O   0  0
    8.4362   -9.7026    0.0000 O   0  0
    2.3259   -4.8371    0.0000 C   0  0
    3.0672   -4.4853    0.0000 O   0  0
    2.2948   -7.4198    0.0000 C   0  0
    9.1197   -9.3049    0.0000 C   0  0
    9.8059   -9.6980    0.0000 C   0  0
    9.1171   -8.5141    0.0000 O   0  0
    5.8417   -9.9542    0.0000 C   0  0
    5.1292  -10.3667    0.0000 C   0  0
    5.8416   -9.1292    0.0000 O   0  0
  3  9  1  1
  1  3  1  0
  8 10  1  0
  2  4  1  0
  8 11  1  0
  3  5  1  0
  4  6  1  0
 12 13  1  0
 12 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  6
 18 14  1  6
 15 19  1  0
 15 20  1  6
 15 21  1  1
 16 22  1  6
 16 23  1  0
 18 24  1  0
 18 25  1  0
 19 26  1  0
 27 22  1  6
 23 28  1  0
 23 29  1  1
 24 30  1  0
 24 31  1  1
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  1  0
 28 37  1  0
 28 38  2  0
 30 39  1  0
 30 40  1  6
 32 41  1  6
 33 42  1  0
 33 43  2  0
 35 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  1  0
 42 49  1  0
 42 50  1  1
 44 51  1  0
 44 52  1  1
 44 53  1  6
 45 54  1  1
 46 55  1  0
 46 56  1  6
 49 57  1  1
 51 58  1  6
 55 59  1  6
 55 60  1  1
 56 61  1  0
 32 39  1  0
 45 51  1  0
 49 55  1  0
  2 21  1  6
  5  7  1  6
 58 62  1  0
  5  6  1  0
 62 63  1  0
 62 64  2  0
 53 65  1  0
  6  8  1  6
 65 66  1  0
  1  2  1  0
 65 67  2  0
M  END
> <Source_Id>
C11987
LMPK04000028

> <Synonyms>
Megalomicin C1
LMPK04000028

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Megalomicin C1

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)C)[C@@H](OC(=O)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]4C[C@H]([
C@@H](O)[C@H](C)O4)N(C)C

> <MMDid>
8876

> <Molecular_Formula>
C48H84N2O17

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.577003

$$$$

  SciTegic01210910582D

 68 71  0  0  1  0            999 V2000
    3.1021   -4.7870    0.0000 O   0  0
    3.5194   -5.5145    0.0000 C   0  0  2  0  0  0
    3.5194   -4.0732    0.0000 C   0  0  2  0  0  0
    4.3469   -5.5145    0.0000 C   0  0
    4.3469   -4.0732    0.0000 C   0  0  1  0  0  0
    4.7607   -4.7904    0.0000 C   0  0  2  0  0  0
    4.7607   -3.3456    0.0000 O   0  0
    5.5947   -4.7886    0.0000 N   0  0
    3.1080   -3.3560    0.0000 C   0  0
    6.0132   -5.5100    0.0000 C   0  0
    6.0102   -4.0655    0.0000 C   0  0
    2.5957   -7.5259    0.0000 C   0  0  1  0  0  0
    1.8578   -7.9569    0.0000 C   0  0  2  0  0  0
    3.3129   -7.9534    0.0000 O   0  0
    2.5957   -6.6845    0.0000 C   0  0  2  0  0  0
    1.8578   -8.8017    0.0000 C   0  0  2  0  0  0
    1.2612   -7.3534    0.0000 C   0  0
    4.0405   -7.5259    0.0000 C   0  0  1  0  0  0
    1.8578   -6.2638    0.0000 C   0  0
    3.3095   -6.4052    0.0000 C   0  0
    2.7198   -5.8328    0.0000 O   0  0
    2.5888   -9.1707    0.0000 O   0  0
    1.1302   -9.2224    0.0000 C   0  0  2  0  0  0
    4.4578   -8.2534    0.0000 C   0  0  1  0  0  0
    4.4578   -6.8121    0.0000 O   0  0
    1.8578   -5.4155    0.0000 C   0  0  2  0  0  0
    2.9922   -9.8672    0.0000 C   0  0  1  0  0  0
    0.4026   -8.8017    0.0000 C   0  0
    1.1302  -10.0776    0.0000 C   0  0
    5.2853   -8.2534    0.0000 C   0  0  2  0  0  0
    3.9853   -8.9259    0.0000 O   0  0
    5.2853   -6.8121    0.0000 C   0  0  1  0  0  0
    1.1302   -4.9879    0.0000 C   0  0
    2.5957   -4.9879    0.0000 C   0  0
    2.9888  -10.6741    0.0000 C   0  0
    3.6853   -9.4707    0.0000 O   0  0
    0.4026   -7.9569    0.0000 O   0  0
   -0.0905   -9.1431    0.0000 O   0  0
    5.6991   -7.5293    0.0000 C   0  0
    5.9578   -8.8638    0.0000 N   0  0
    5.6991   -6.0845    0.0000 C   0  0
    0.4026   -5.4155    0.0000 C   0  0  1  0  0  0
    1.1302   -4.1466    0.0000 O   0  0
    3.6750  -11.0776    0.0000 C   0  0  1  0  0  0
    4.3819   -9.8810    0.0000 C   0  0  2  0  0  0
   -0.3388   -7.5259    0.0000 C   0  0  1  0  0  0
    6.5991   -8.4397    0.0000 C   0  0
    6.6405   -9.2845    0.0000 C   0  0
    0.4026   -6.2638    0.0000 C   0  0  2  0  0  0
   -0.3388   -4.9879    0.0000 C   0  0
    4.3750  -10.6845    0.0000 C   0  0  2  0  0  0
    4.1853  -11.7017    0.0000 C   0  0
    3.1819  -11.7431    0.0000 O   0  0
    5.0647   -9.4672    0.0000 C   0  0
   -0.3388   -6.6845    0.0000 C   0  0  1  0  0  0
   -1.0733   -7.9466    0.0000 C   0  0
    1.1267   -6.6810    0.0000 O   0  0
    5.0612  -11.0776    0.0000 O   0  0
   -1.0491   -6.2121    0.0000 C   0  0
   -0.3078   -5.8603    0.0000 O   0  0
   -1.0802   -8.7948    0.0000 C   0  0
    5.7447  -10.6799    0.0000 C   0  0
    6.4309  -11.0730    0.0000 C   0  0
    5.7421   -9.8891    0.0000 O   0  0
    2.4667  -11.3292    0.0000 C   0  0
    1.7542  -11.7417    0.0000 C   0  0
    2.4666  -10.5042    0.0000 O   0  0
    7.1440  -10.6581    0.0000 C   0  0
  1  3  1  0
  8 10  1  0
  2  4  1  0
  8 11  1  0
  3  5  1  0
  4  6  1  0
 12 13  1  0
 12 14  1  6
 12 15  1  0
 13 16  1  0
 13 17  1  6
 18 14  1  6
 15 19  1  0
 15 20  1  6
 15 21  1  1
 16 22  1  6
 16 23  1  0
 18 24  1  0
 18 25  1  0
 19 26  1  0
 27 22  1  6
 23 28  1  0
 23 29  1  1
 24 30  1  0
 24 31  1  1
 25 32  1  0
 26 33  1  0
 26 34  1  6
 27 35  1  0
 27 36  1  0
 28 37  1  0
 28 38  2  0
 30 39  1  0
 30 40  1  6
 32 41  1  6
 33 42  1  0
 33 43  2  0
 35 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  1  0
 42 49  1  0
 42 50  1  1
 44 51  1  0
 44 52  1  1
 44 53  1  6
 45 54  1  1
 46 55  1  0
 46 56  1  6
 49 57  1  1
 51 58  1  6
 55 59  1  6
 55 60  1  1
 56 61  1  0
 32 39  1  0
 45 51  1  0
 49 55  1  0
  2 21  1  6
  5  7  1  6
 58 62  1  0
  5  6  1  0
 62 63  1  0
 62 64  2  0
 53 65  1  0
  6  8  1  6
 65 66  1  0
  1  2  1  0
 65 67  2  0
  3  9  1  1
 63 68  1  0
M  END
> <Source_Id>
C11988
LMPK04000029

> <Synonyms>
Megalomicin C2
LMPK04000029

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Megalomicin C2

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)C)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]4C[C@H](
[C@@H](O)[C@H](C)O4)N(C)C

> <MMDid>
8877

> <Molecular_Formula>
C49H86N2O17

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.592653

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   21.3102   -1.2717    0.0000 C   0  0  2  0  0  0
   21.3102   -2.0923    0.0000 C   0  0
   20.5999   -0.8579    0.0000 C   0  0
   22.0240   -2.4958    0.0000 C   0  0  1  0  0  0
   19.8930   -1.2717    0.0000 C   0  0  1  0  0  0
   20.5999   -0.0441    0.0000 O   0  0
   22.0240   -3.3165    0.0000 C   0  0  1  0  0  0
   22.7275   -2.0889    0.0000 C   0  0
   19.8930   -2.0923    0.0000 C   0  0  2  0  0  0
   19.1826   -0.8579    0.0000 C   0  0
   21.3102   -3.7268    0.0000 C   0  0  2  0  0  0
   22.7240   -3.7268    0.0000 O   0  0
   19.1826   -2.4958    0.0000 C   0  0  2  0  0  0
   20.5999   -2.4958    0.0000 O   0  0
   21.3102   -4.5441    0.0000 C   0  0  2  0  0  0
   20.5999   -3.3165    0.0000 C   0  0
   19.1826   -3.3165    0.0000 C   0  0  2  0  0  0
   18.4758   -2.0889    0.0000 C   0  0
   22.0240   -4.9510    0.0000 O   0  0
   20.5999   -4.9510    0.0000 C   0  0  2  0  0  0
   19.8930   -3.7268    0.0000 O   0  0
   18.4723   -3.7303    0.0000 C   0  0
   19.8930   -4.5441    0.0000 C   0  0
   20.5999   -5.7682    0.0000 C   0  0
   19.1826   -4.9510    0.0000 O   0  0
   22.0167   -0.8583    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  1
 11 15  1  0
 11 16  1  6
 13 17  1  0
 13 18  1  6
 15 19  1  6
 15 20  1  0
 17 21  1  0
 17 22  1  6
 20 23  1  0
 20 24  1  1
 23 25  2  0
 21 23  1  0
  1 26  1  6
M  END
> <Source_Id>
C11989
LMPK04000030

> <Synonyms>
8,8a-Deoxyoleandolide
LMPK04000030

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8,8a-Deoxyoleandolide

> <Canonical_Smiles>
C[C@H]1C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O

> <MMDid>
8878

> <Molecular_Formula>
C20H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.25119

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
    5.1351  -10.5551    0.0000 C   0  0  1  0  0  0
    5.1351  -11.3840    0.0000 C   0  0
    4.4165  -10.1371    0.0000 C   0  0
    5.8573  -11.7917    0.0000 C   0  0  1  0  0  0
    3.7054  -10.5551    0.0000 C   0  0  1  0  0  0
    4.4165   -9.3150    0.0000 O   0  0
    5.8573  -12.6207    0.0000 C   0  0  1  0  0  0
    6.5691  -11.3806    0.0000 C   0  0
    3.7054  -11.3840    0.0000 C   0  0  2  0  0  0
    2.9867  -10.1371    0.0000 C   0  0
    5.1351  -13.0352    0.0000 C   0  0  2  0  0  0
    6.5656  -13.0352    0.0000 O   0  0
    2.9867  -11.7917    0.0000 C   0  0  2  0  0  0
    4.4165  -11.7917    0.0000 O   0  0
    5.1351  -13.8608    0.0000 C   0  0  2  0  0  0
    4.4165  -12.6207    0.0000 C   0  0
    2.9867  -12.6207    0.0000 C   0  0  2  0  0  0
    2.2716  -11.3806    0.0000 C   0  0
    5.8573  -14.2719    0.0000 O   0  0
    4.4165  -14.2719    0.0000 C   0  0  2  0  0  0
    3.7054  -13.0352    0.0000 O   0  0
    2.2681  -13.0387    0.0000 C   0  0
    3.7054  -13.8608    0.0000 C   0  0
    4.4165  -15.0974    0.0000 C   0  0
    2.9867  -14.2719    0.0000 O   0  0
    5.8500  -10.1375    0.0000 O   0  0
    5.1291   -9.7250    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  1  6
  9 13  1  0
  9 14  1  1
 11 15  1  0
 11 16  1  6
 13 17  1  0
 13 18  1  6
 15 19  1  6
 15 20  1  0
 17 21  1  0
 17 22  1  6
 20 23  1  0
 20 24  1  1
 23 25  2  0
 21 23  1  0
  1 26  1  1
  1  2  1  0
  1 27  1  6
 26 27  1  0
M  END
> <Source_Id>
C11990
LMPK04000031

> <Synonyms>
Oleandolide
LMPK04000031

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Oleandolide

> <Canonical_Smiles>
C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O

> <MMDid>
8879

> <Molecular_Formula>
C20H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.230455

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
    4.0643   -9.6467    0.0000 C   0  0  2  0  0  0
    4.0574   -8.8039    0.0000 C   0  0
    4.7789   -9.2288    0.0000 O   0  0
    4.0643  -10.4757    0.0000 C   0  0
    3.3457   -9.2288    0.0000 C   0  0
    4.7823  -10.8833    0.0000 C   0  0  1  0  0  0
    2.6305   -9.6467    0.0000 C   0  0  1  0  0  0
    3.3457   -8.4066    0.0000 O   0  0
    4.7823  -11.7124    0.0000 C   0  0  1  0  0  0
    5.4941  -10.4723    0.0000 C   0  0
    2.6305  -10.4757    0.0000 C   0  0  2  0  0  0
    1.9117   -9.2288    0.0000 C   0  0
    4.0643  -12.1268    0.0000 C   0  0  2  0  0  0
    5.4906  -12.1268    0.0000 O   0  0
    1.9117  -10.8833    0.0000 C   0  0  2  0  0  0
    3.3457  -10.8833    0.0000 O   0  0
    4.0643  -12.9525    0.0000 C   0  0  2  0  0  0
    3.3457  -11.7124    0.0000 C   0  0
    1.9117  -11.7124    0.0000 C   0  0  2  0  0  0
    1.2008  -10.4723    0.0000 C   0  0
    4.7823  -13.3635    0.0000 O   0  0
    3.3457  -13.3635    0.0000 C   0  0  2  0  0  0
    2.6305  -12.1268    0.0000 O   0  0
    1.1973  -12.1303    0.0000 C   0  0
    5.4975  -13.7746    0.0000 C   0  0  1  0  0  0
    2.6305  -12.9525    0.0000 C   0  0
    3.3457  -14.1891    0.0000 C   0  0
    5.4975  -14.6070    0.0000 C   0  0
    6.2128  -13.3635    0.0000 O   0  0
    1.9117  -13.3635    0.0000 O   0  0
    6.2128  -15.0147    0.0000 C   0  0  1  0  0  0
    6.9238  -13.7746    0.0000 C   0  0  2  0  0  0
    6.9238  -14.6070    0.0000 C   0  0  2  0  0  0
    6.2163  -15.8402    0.0000 O   0  0
    7.6391  -13.3635    0.0000 C   0  0
    7.6391  -15.0147    0.0000 O   0  0
  1  2  1  6
  1  3  1  1
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  6
  7 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  1  6
 15 19  1  0
 15 20  1  6
 17 21  1  6
 17 22  1  0
 19 23  1  0
 19 24  1  6
 25 21  1  6
 22 26  1  0
 22 27  1  1
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  1  0
 29 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  1
 33 36  1  6
  2  3  1  0
 23 26  1  0
 32 33  1  0
M  END
> <Source_Id>
C11991
LMPK04000032

> <Synonyms>
L-Olivosyl-oleandolide
LMPK04000032

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Olivosyl-oleandolide

> <Canonical_Smiles>
C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]1O

> <MMDid>
8880

> <Molecular_Formula>
C26H44O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.29345

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    4.0643   -9.5217    0.0000 C   0  0  2  0  0  0
    4.0574   -8.6789    0.0000 C   0  0
    4.7789   -9.1037    0.0000 O   0  0
    4.0643  -10.3506    0.0000 C   0  0
    3.3457   -9.1037    0.0000 C   0  0
    4.7823  -10.7583    0.0000 C   0  0  1  0  0  0
    2.6304   -9.5217    0.0000 C   0  0  1  0  0  0
    3.3457   -8.2816    0.0000 O   0  0
    4.7823  -11.5873    0.0000 C   0  0  1  0  0  0
    5.4941  -10.3472    0.0000 C   0  0
    2.6304  -10.3506    0.0000 C   0  0  2  0  0  0
    1.9117   -9.1037    0.0000 C   0  0
    4.0643  -12.0018    0.0000 C   0  0  2  0  0  0
    5.4906  -12.0018    0.0000 O   0  0
    1.9117  -10.7583    0.0000 C   0  0  2  0  0  0
    3.3457  -10.7583    0.0000 O   0  0
    4.0643  -12.8274    0.0000 C   0  0  2  0  0  0
    3.3457  -11.5873    0.0000 C   0  0
    1.9117  -11.5873    0.0000 C   0  0  2  0  0  0
    1.2007  -10.3472    0.0000 C   0  0
    4.7823  -13.2385    0.0000 O   0  0
    3.3457  -13.2385    0.0000 C   0  0  2  0  0  0
    2.6304  -12.0018    0.0000 O   0  0
    1.1972  -12.0053    0.0000 C   0  0
    5.4975  -13.6496    0.0000 C   0  0  1  0  0  0
    2.6304  -12.8274    0.0000 C   0  0
    3.3457  -14.0640    0.0000 C   0  0
    5.4975  -14.4820    0.0000 C   0  0
    6.2127  -13.2385    0.0000 O   0  0
    1.9117  -13.2385    0.0000 O   0  0
    6.2127  -14.8897    0.0000 C   0  0  1  0  0  0
    6.9238  -13.6496    0.0000 C   0  0  2  0  0  0
    6.9238  -14.4820    0.0000 C   0  0  2  0  0  0
    6.2162  -15.7152    0.0000 O   0  0
    7.6390  -13.2385    0.0000 C   0  0
    7.6390  -14.8897    0.0000 O   0  0
    5.5020  -16.1311    0.0000 C   0  0
  1  2  1  6
  1  3  1  1
  1  4  1  0
  1  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  6
  7 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  1  6
 15 19  1  0
 15 20  1  6
 17 21  1  6
 17 22  1  0
 19 23  1  0
 19 24  1  6
 25 21  1  6
 22 26  1  0
 22 27  1  1
 25 28  1  0
 25 29  1  0
 26 30  2  0
 28 31  1  0
 29 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  1
 33 36  1  6
  2  3  1  0
 23 26  1  0
 32 33  1  0
 34 37  1  0
M  END
> <Source_Id>
C11992
LMPK04000033

> <Synonyms>
L-Oleandrosyl-oleandolide
LMPK04000033

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Oleandrosyl-oleandolide

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O

> <MMDid>
8881

> <Molecular_Formula>
C27H46O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.3091

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
    8.2509   -5.9052    0.0000 C   0  0  2  0  0  0
    8.2440   -5.1259    0.0000 C   0  0  2  0  0  0
    7.5750   -4.7465    0.0000 C   0  0
    8.9026   -4.7397    0.0000 C   0  0
    7.5750   -3.9845    0.0000 C   0  0  2  0  0  0
    6.9095   -3.6129    0.0000 C   0  0
    8.2233   -3.6164    0.0000 C   0  0
    6.2543   -3.9845    0.0000 C   0  0
    6.9095   -2.8534    0.0000 O   0  0
    6.2543   -4.7465    0.0000 C   0  0
    5.5819   -5.1259    0.0000 C   0  0  2  0  0  0
    4.9060   -6.2845    0.0000 C   0  0
    5.5716   -5.8914    0.0000 C   0  0  1  0  0  0
    4.9267   -4.7465    0.0000 C   0  0
    6.2339   -6.2754    0.0000 O   0  0
    6.8964   -5.1282    0.0000 O   0  0
    4.9000   -7.0458    0.0000 C   0  0
    8.9201   -6.3046    0.0000 O   0  0
    7.5749   -6.2930    0.0000 C   0  0  2  0  0  0
    6.8958   -5.9000    0.0000 C   0  0
    7.5667   -7.0708    0.0000 C   0  0
  6  8  1  0
  6  9  2  0
  8 10  2  0
 10 11  1  0
 11 13  1  0
 11 14  1  6
 13 12  1  6
 13 15  1  0
 15 20  1  0
  1  2  1  0
 20 16  2  0
  2  3  1  0
 12 17  1  0
  2  4  1  6
  1 18  1  6
  3  5  1  0
  1 19  1  0
  5  6  1  0
 19 20  1  0
  5  7  1  6
 19 21  1  1
M  END
> <Source_Id>
C11993
LMPK04000034

> <Synonyms>
10-Deoxymethynolide
LMPK04000034

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
10-Deoxymethynolide

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C

> <MMDid>
8882

> <Molecular_Formula>
C17H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.19876

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
   21.5060   -6.3631    0.0000 C   0  0  1  0  0  0
   21.5019   -7.1881    0.0000 C   0  0  1  0  0  0
   22.2143   -7.6042    0.0000 C   0  0  2  0  0  0
   22.9308   -7.1953    0.0000 C   0  0
   22.9350   -6.3703    0.0000 C   0  0  2  0  0  0
   22.2226   -5.9542    0.0000 O   0  0
   23.6515   -5.9614    0.0000 C   0  0
   22.2101   -8.4292    0.0000 N   0  0
   20.7853   -7.5970    0.0000 O   0  0
   21.4935   -8.8381    0.0000 C   0  0
   22.9225   -8.8453    0.0000 C   0  0
   20.7937   -5.9470    0.0000 O   0  0
   20.1176   -5.5594    0.0000 C   0  0  1  0  0  0
   20.1107   -4.7801    0.0000 C   0  0  2  0  0  0
   19.4417   -4.4007    0.0000 C   0  0
   20.7693   -4.3939    0.0000 C   0  0
   19.4417   -3.6387    0.0000 C   0  0  2  0  0  0
   18.7762   -3.2671    0.0000 C   0  0
   20.0900   -3.2706    0.0000 C   0  0
   18.1210   -3.6387    0.0000 C   0  0
   18.7762   -2.5076    0.0000 O   0  0
   18.1210   -4.4007    0.0000 C   0  0
   17.4486   -4.7801    0.0000 C   0  0  2  0  0  0
   16.7727   -5.9387    0.0000 C   0  0
   17.4383   -5.5456    0.0000 C   0  0  1  0  0  0
   16.7934   -4.4007    0.0000 C   0  0
   18.1006   -5.9295    0.0000 O   0  0
   18.7630   -4.7824    0.0000 O   0  0
   16.7667   -6.7000    0.0000 C   0  0
   19.4415   -5.9471    0.0000 C   0  0  2  0  0  0
   18.7625   -5.5542    0.0000 C   0  0
   19.4333   -6.7250    0.0000 C   0  0
  3  4  1  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  1  0
  1 12  1  6
  6  1  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 25  1  0
 23 26  1  6
 25 24  1  6
 25 27  1  0
 27 31  1  0
  5  7  1  6
 31 28  2  0
  1  2  1  0
 24 29  1  0
  3  8  1  6
 13 30  1  0
  2  3  1  0
 30 31  1  0
  2  9  1  1
 30 32  1  1
 13 12  1  6
M  END
> <Source_Id>
C11994
LMPK04000035

> <Synonyms>
YC-17
 10-Deoxymethymycin
LMPK04000035

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
YC-17

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C

> <MMDid>
8883

> <Molecular_Formula>
C25H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.309039

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   33.6664   -0.7518    0.0000 C   0  0  1  0  0  0
   33.6622   -1.5768    0.0000 C   0  0  1  0  0  0
   34.3746   -1.9929    0.0000 C   0  0  2  0  0  0
   35.0911   -1.5840    0.0000 C   0  0
   35.0953   -0.7590    0.0000 C   0  0  2  0  0  0
   34.3829   -0.3429    0.0000 O   0  0
   35.8118   -0.3501    0.0000 C   0  0
   34.3704   -2.8179    0.0000 N   0  0
   32.9457   -1.9857    0.0000 O   0  0
   33.6539   -3.2267    0.0000 C   0  0
   35.0828   -3.2340    0.0000 C   0  0
   32.9520   -0.3345    0.0000 O   0  0
   32.2759    0.0531    0.0000 C   0  0  1  0  0  0
   32.2690    0.8324    0.0000 C   0  0  2  0  0  0
   31.6000    1.2118    0.0000 C   0  0
   32.9276    1.2186    0.0000 C   0  0
   31.6000    1.9738    0.0000 C   0  0  2  0  0  0
   30.9345    2.3454    0.0000 C   0  0
   32.2483    2.3419    0.0000 C   0  0
   30.2793    1.9738    0.0000 C   0  0
   30.9345    3.1049    0.0000 O   0  0
   30.2793    1.2118    0.0000 C   0  0
   29.6069    0.8324    0.0000 C   0  0  2  0  0  0
   28.9310   -0.3262    0.0000 C   0  0  1  0  0  0
   29.5966    0.0669    0.0000 C   0  0  1  0  0  0
   28.9517    1.2118    0.0000 C   0  0
   30.2589   -0.3170    0.0000 O   0  0
   30.9214    0.8301    0.0000 O   0  0
   28.9250   -1.0875    0.0000 C   0  0
   31.5999   -0.3346    0.0000 C   0  0  2  0  0  0
   30.9208    0.0583    0.0000 C   0  0
   31.5917   -1.1125    0.0000 C   0  0
   28.2612    0.0597    0.0000 O   0  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  1 12  1  6
  5  6  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 25  1  0
 23 26  1  6
 25 24  1  6
 25 27  1  0
 27 31  1  0
  5  7  1  6
 31 28  2  0
  1  2  1  0
 24 29  1  0
  3  8  1  6
 13 30  1  0
  2  3  1  0
 30 31  1  0
  2  9  1  1
 30 32  1  1
  3  4  1  0
 24 33  1  1
 13 12  1  6
M  END
> <Source_Id>
C11995
LMPK04000036

> <Synonyms>
Neomethymycin
LMPK04000036

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Neomethymycin

> <Canonical_Smiles>
C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C

> <MMDid>
8884

> <Molecular_Formula>
C25H43NO7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.303954

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
    7.9539  -10.2893    0.0000 C   0  0  1  0  0  0
    7.9497  -11.1559    0.0000 C   0  0  1  0  0  0
    8.6996  -11.5929    0.0000 C   0  0  2  0  0  0
    9.4495  -11.1631    0.0000 C   0  0
    9.4536  -10.2965    0.0000 C   0  0  2  0  0  0
    8.7079   -9.8637    0.0000 O   0  0
   10.2035   -9.8709    0.0000 C   0  0
    8.6912  -12.4554    0.0000 N   0  0
    7.1998  -11.5815    0.0000 O   0  0
    7.9414  -12.8851    0.0000 C   0  0
    9.4411  -12.8923    0.0000 C   0  0
    7.2061   -9.8553    0.0000 O   0  0
    6.5009   -9.4469    0.0000 C   0  0  1  0  0  0
    6.4898   -8.6301    0.0000 C   0  0  2  0  0  0
    5.7916   -8.2340    0.0000 C   0  0
    7.1817   -8.2272    0.0000 C   0  0
    5.7916   -7.4345    0.0000 C   0  0  2  0  0  0
    5.0928   -7.0462    0.0000 C   0  0
    6.4691   -7.0497    0.0000 C   0  0
    4.4084   -7.4345    0.0000 C   0  0
    5.0928   -6.2492    0.0000 O   0  0
    4.4084   -8.2340    0.0000 C   0  0
    3.7027   -8.6301    0.0000 C   0  0  2  0  0  0
    2.9935   -9.8428    0.0000 C   0  0
    3.6924   -9.4331    0.0000 C   0  0  1  0  0  0
    3.0183   -8.2340    0.0000 C   0  0
    4.3880   -9.8337    0.0000 O   0  0
    5.0797   -8.6324    0.0000 O   0  0
    2.9875  -10.6416    0.0000 C   0  0
    5.7915   -9.8555    0.0000 C   0  0  2  0  0  0
    5.0792   -9.4417    0.0000 C   0  0
    5.7833  -10.6666    0.0000 C   0  0
    3.6986   -7.7678    0.0000 O   0  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  1 12  1  6
  5  6  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 25  1  0
 23 26  1  6
 25 24  1  6
 25 27  1  0
 27 31  1  0
  5  7  1  6
 31 28  2  0
  1  2  1  0
 24 29  1  0
  3  8  1  6
 13 30  1  0
  2  3  1  0
 30 31  1  0
  2  9  1  1
 30 32  1  1
  3  4  1  0
 23 33  1  1
 13 12  1  6
M  END
> <Source_Id>
C11996
LMPK04000037

> <Synonyms>
Methymycin
LMPK04000037

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methymycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O

> <MMDid>
8885

> <Molecular_Formula>
C25H43NO7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.303954

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
    8.5467  -20.5719    0.0000 C   0  0  2  0  0  0
    8.5398  -19.7926    0.0000 C   0  0  2  0  0  0
    7.8708  -19.4132    0.0000 C   0  0
    9.1984  -19.4064    0.0000 C   0  0
    7.8708  -18.6512    0.0000 C   0  0  2  0  0  0
    7.2053  -18.2796    0.0000 C   0  0
    8.5191  -18.2831    0.0000 C   0  0
    6.5501  -18.6512    0.0000 C   0  0
    7.2053  -17.5201    0.0000 O   0  0
    6.5501  -19.4132    0.0000 C   0  0
    5.8777  -19.7926    0.0000 C   0  0  2  0  0  0
    5.2018  -20.9512    0.0000 C   0  0
    5.8674  -20.5581    0.0000 C   0  0  1  0  0  0
    5.2225  -19.4132    0.0000 C   0  0
    6.5297  -20.9420    0.0000 O   0  0
    5.1958  -21.7125    0.0000 C   0  0
    9.2159  -20.9713    0.0000 O   0  0
    7.8707  -20.9596    0.0000 C   0  0  1  0  0  0
    7.1917  -20.5667    0.0000 C   0  0
    7.8625  -21.7375    0.0000 C   0  0
    6.5250  -21.7042    0.0000 C   0  0
    5.8626  -22.0811    0.0000 O   0  0
    7.1827  -22.0893    0.0000 C   0  0  2  0  0  0
    8.5143  -22.1388    0.0000 O   0  0
    7.1750  -22.8458    0.0000 C   0  0
 11 13  1  0
 11 14  1  6
 13 12  1  6
 13 15  1  0
  1  2  1  0
 12 16  1  0
  2  3  1  0
  1 17  1  6
  2  4  1  6
  1 18  1  0
  3  5  1  0
 18 19  1  6
  5  6  1  0
 18 20  1  0
  5  7  1  6
 15 21  1  0
  6  8  1  0
 21 22  2  0
  6  9  2  0
 21 23  1  0
 23 20  1  0
  8 10  2  0
 20 24  2  0
 10 11  1  0
 23 25  1  1
M  END
> <Source_Id>
C11997

> <Synonyms>
Narbonolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narbonolide

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C

> <MMDid>
8886

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
   21.4164  -21.2309    0.0000 C   0  0  1  0  0  0
   21.4122  -22.0559    0.0000 C   0  0  1  0  0  0
   22.1246  -22.4720    0.0000 C   0  0  2  0  0  0
   22.8411  -22.0631    0.0000 C   0  0
   22.8453  -21.2381    0.0000 C   0  0  2  0  0  0
   22.1329  -20.8220    0.0000 O   0  0
   23.5618  -20.8293    0.0000 C   0  0
   22.1204  -23.2970    0.0000 N   0  0
   20.6956  -22.4648    0.0000 O   0  0
   21.4039  -23.7059    0.0000 C   0  0
   22.8328  -23.7131    0.0000 C   0  0
   20.7020  -20.8137    0.0000 O   0  0
   20.0259  -20.4260    0.0000 C   0  0  1  0  0  0
   20.0190  -19.6467    0.0000 C   0  0  2  0  0  0
   19.3500  -19.2673    0.0000 C   0  0
   20.6776  -19.2605    0.0000 C   0  0
   19.3500  -18.5053    0.0000 C   0  0  2  0  0  0
   18.6845  -18.1337    0.0000 C   0  0
   19.9983  -18.1372    0.0000 C   0  0
   18.0293  -18.5053    0.0000 C   0  0
   18.6845  -17.3742    0.0000 O   0  0
   18.0293  -19.2673    0.0000 C   0  0
   17.3569  -19.6467    0.0000 C   0  0  2  0  0  0
   16.6810  -20.8053    0.0000 C   0  0
   17.3466  -20.4122    0.0000 C   0  0  1  0  0  0
   16.7017  -19.2673    0.0000 C   0  0
   18.0089  -20.7962    0.0000 O   0  0
   16.6750  -21.5667    0.0000 C   0  0
   19.3499  -20.8138    0.0000 C   0  0  1  0  0  0
   18.6708  -20.4208    0.0000 C   0  0
   19.3417  -21.5917    0.0000 C   0  0
   18.0042  -21.5583    0.0000 C   0  0
   17.3418  -21.9353    0.0000 O   0  0
   18.6618  -21.9435    0.0000 C   0  0  2  0  0  0
   19.9935  -21.9930    0.0000 O   0  0
   18.6542  -22.7000    0.0000 C   0  0
  1 12  1  6
  5  6  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 25  1  0
 23 26  1  6
 25 24  1  6
 25 27  1  0
  5  7  1  6
 24 28  1  0
  1  2  1  0
 13 29  1  0
  3  8  1  6
 29 30  1  6
  2  3  1  0
 29 31  1  0
  2  9  1  1
 27 32  1  0
  3  4  1  0
 32 33  2  0
  8 10  1  0
 32 34  1  0
 34 31  1  0
  4  5  1  0
 31 35  2  0
  8 11  1  0
 34 36  1  1
 13 12  1  6
M  END
> <Source_Id>
C11998

> <Synonyms>
Narbomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narbomycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C

> <MMDid>
8887

> <Molecular_Formula>
C28H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.335254

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
    5.7372  -13.1309    0.0000 C   0  0  1  0  0  0
    5.7330  -14.0017    0.0000 C   0  0  1  0  0  0
    6.4829  -14.4387    0.0000 C   0  0  2  0  0  0
    7.2370  -14.0089    0.0000 C   0  0
    7.2453  -13.1381    0.0000 C   0  0  2  0  0  0
    6.4912  -12.7012    0.0000 O   0  0
    7.9994  -12.7085    0.0000 C   0  0
    6.4787  -15.3095    0.0000 N   0  0
    4.9790  -14.4315    0.0000 O   0  0
    5.7247  -15.7392    0.0000 C   0  0
    7.2286  -15.7464    0.0000 C   0  0
    4.9853  -12.6929    0.0000 O   0  0
    4.2759  -12.2843    0.0000 C   0  0  1  0  0  0
    4.2648  -11.4634    0.0000 C   0  0  2  0  0  0
    3.5625  -11.0631    0.0000 C   0  0
    4.9609  -11.0563    0.0000 C   0  0
    3.5625  -10.2636    0.0000 C   0  0  2  0  0  0
    2.8595   -9.8712    0.0000 C   0  0
    4.2441   -9.8747    0.0000 C   0  0
    2.1709  -10.2636    0.0000 C   0  0
    2.8595   -9.0700    0.0000 O   0  0
    2.1709  -11.0631    0.0000 C   0  0
    1.4610  -11.4634    0.0000 C   0  0  2  0  0  0
    0.7518  -12.6845    0.0000 C   0  0
    1.4507  -12.2705    0.0000 C   0  0  1  0  0  0
    0.7725  -11.0631    0.0000 C   0  0
    2.1505  -12.6754    0.0000 O   0  0
    0.7458  -13.4875    0.0000 C   0  0
    3.5624  -12.6930    0.0000 C   0  0  1  0  0  0
    2.8459  -12.2791    0.0000 C   0  0
    3.5542  -13.5125    0.0000 C   0  0
    2.1458  -13.4750    0.0000 C   0  0
    1.4459  -13.8728    0.0000 O   0  0
    2.8369  -13.8810    0.0000 C   0  0  2  0  0  0
    4.2393  -13.9347    0.0000 O   0  0
    2.8292  -14.6792    0.0000 C   0  0
    1.4695  -10.5969    0.0000 O   0  0
  5  6  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 18 21  2  0
 20 22  2  0
 22 23  1  0
 23 25  1  0
 23 26  1  6
 25 24  1  6
 25 27  1  0
  5  7  1  6
 24 28  1  0
  1  2  1  0
 13 29  1  0
  3  8  1  6
 29 30  1  6
  2  3  1  0
 29 31  1  0
  2  9  1  1
 27 32  1  0
  3  4  1  0
 32 33  2  0
  8 10  1  0
 32 34  1  0
 34 31  1  0
  4  5  1  0
 31 35  2  0
  8 11  1  0
 34 36  1  1
  1 12  1  6
 23 37  1  1
 13 12  1  6
M  END
> <Source_Id>
C11999
LMPK04000038

> <Synonyms>
Pikromycin
LMPK04000038

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pikromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O

> <MMDid>
8888

> <Molecular_Formula>
C28H47NO8

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.330169

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
    5.9936  -17.8944    0.0000 C   0  0  1  0  0  0
    5.9902  -17.1254    0.0000 C   0  0  2  0  0  0
    5.3316  -18.2841    0.0000 C   0  0  2  0  0  0
    5.3212  -16.7496    0.0000 C   0  0
    6.6350  -16.7461    0.0000 C   0  0
    5.3350  -19.0530    0.0000 C   0  0  1  0  0  0
    4.6799  -17.9151    0.0000 C   0  0
    5.3212  -15.9909    0.0000 C   0  0  2  0  0  0
    4.6661  -19.4392    0.0000 C   0  0
    5.9868  -19.4289    0.0000 O   0  0
    4.6626  -15.6185    0.0000 C   0  0
    5.9695  -15.6151    0.0000 C   0  0
    3.9867  -19.0634    0.0000 C   0  0
    4.0143  -15.9909    0.0000 C   0  0
    4.6626  -14.8749    0.0000 O   0  0
    3.3040  -19.4358    0.0000 O   0  0
    3.9867  -18.3151    0.0000 O   0  0
    4.0143  -16.7496    0.0000 C   0  0
    2.6350  -19.0323    0.0000 C   0  0  2  0  0  0
    3.3523  -17.1254    0.0000 C   0  0
    2.6247  -18.2392    0.0000 C   0  0  2  0  0  0
    1.9764  -19.3909    0.0000 C   0  0
    3.3419  -17.8840    0.0000 C   0  0
    2.7074  -16.7427    0.0000 C   0  0
    2.0212  -17.8634    0.0000 C   0  0
    6.6621  -18.2746    0.0000 O   0  0
    7.2859  -17.1149    0.0000 C   0  0
    1.9577  -20.1406    0.0000 C   0  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  3  7  1  6
  4  8  1  0
  6  9  1  0
  6 10  1  6
  8 11  1  0
  8 12  1  6
  9 13  1  0
 11 14  1  0
 11 15  2  0
 13 16  1  0
 13 17  2  0
 14 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
 21 25  1  1
 21 23  1  0
  1 26  1  6
  1  2  1  0
  5 27  1  0
  1  3  1  0
 22 28  1  0
M  END
> <Source_Id>
C12000

> <Synonyms>
Tylactone
 Protylonolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tylactone

> <Canonical_Smiles>
CC[C@H]1C[C@@H](C)C(=O)\C=C\C(=C\[C@H](C)[C@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O)\C

> <MMDid>
8889

> <Molecular_Formula>
C23H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.271925

$$$$

  SciTegic01210910582D

 40 41  0  0  1  0            999 V2000
   19.5776  -19.9924    0.0000 C   0  0  1  0  0  0
   20.2328  -20.3751    0.0000 C   0  0  1  0  0  0
   19.5776  -19.2372    0.0000 C   0  0  2  0  0  0
   20.8914  -19.9924    0.0000 C   0  0  2  0  0  0
   20.2328  -21.1303    0.0000 N   0  0
   20.2328  -18.8579    0.0000 O   0  0
   18.9259  -18.8579    0.0000 C   0  0
   20.8914  -19.2372    0.0000 C   0  0  1  0  0  0
   21.5500  -20.3751    0.0000 O   0  0
   22.0397  -18.0924    0.0000 O   0  0
   20.8638  -16.6199    0.0000 C   0  0  1  0  0  0
   20.8569  -15.8475    0.0000 C   0  0  2  0  0  0
   20.1948  -17.0165    0.0000 C   0  0  2  0  0  0
   20.1845  -15.4717    0.0000 C   0  0
   21.5121  -15.4648    0.0000 C   0  0
   20.1983  -17.7958    0.0000 C   0  0  1  0  0  0
   19.5914  -16.5717    0.0000 C   0  0
   20.1845  -14.7027    0.0000 C   0  0  2  0  0  0
   19.5224  -18.1855    0.0000 C   0  0
   20.8569  -18.1717    0.0000 O   0  0
   19.5190  -14.3363    0.0000 C   0  0
   20.8397  -14.3315    0.0000 C   0  0
   18.8534  -17.7717    0.0000 C   0  0
   18.8638  -14.7027    0.0000 C   0  0
   19.5190  -13.5734    0.0000 O   0  0
   18.1810  -18.1613    0.0000 O   0  0
   18.8466  -17.0096    0.0000 O   0  0
   18.8638  -15.4717    0.0000 C   0  0
   17.5259  -17.7613    0.0000 C   0  0  2  0  0  0
   18.1948  -15.8475    0.0000 C   0  0
   17.5155  -16.9992    0.0000 C   0  0  2  0  0  0
   16.8500  -18.1510    0.0000 C   0  0
   18.1845  -16.6096    0.0000 C   0  0
   17.5397  -15.4717    0.0000 C   0  0
   16.8569  -16.6165    0.0000 C   0  0
   19.5788  -21.5079    0.0000 C   0  0
   20.8868  -21.5079    0.0000 C   0  0
   18.9195  -20.3702    0.0000 O   0  0
   22.1711  -15.8409    0.0000 C   0  0
   16.8495  -18.9312    0.0000 C   0  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  4  9  1  6
  8 10  1  1
 11 10  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 16 19  1  0
 16 20  1  6
 18 21  1  0
 18 22  1  6
 19 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 23 27  2  0
 24 28  2  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  2  0
 30 34  1  0
 31 35  1  1
  6  8  1  0
 31 33  1  0
  5 36  1  0
  1  2  1  0
  5 37  1  0
  1  3  1  0
  1 38  1  6
  2  4  1  0
 15 39  1  0
  2  5  1  1
 32 40  1  0
M  END
> <Source_Id>
C12001

> <Synonyms>
5-O-beta-D-Mycaminosyltylactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-beta-D-Mycaminosyltylactone

> <Canonical_Smiles>
CC[C@H]1C[C@@H](C)C(=O)\C=C\C(=C\[C@H](C)[C@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)\C

> <MMDid>
8890

> <Molecular_Formula>
C31H53NO8

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.377119

$$$$

  SciTegic01210910582D

 42 43  0  0  1  0            999 V2000
   35.6568  -19.6674    0.0000 C   0  0  1  0  0  0
   36.3120  -20.0501    0.0000 C   0  0  1  0  0  0
   35.6568  -18.9122    0.0000 C   0  0  2  0  0  0
   36.9706  -19.6674    0.0000 C   0  0  2  0  0  0
   36.3120  -20.8053    0.0000 N   0  0
   36.3120  -18.5329    0.0000 O   0  0
   35.0051  -18.5329    0.0000 C   0  0
   36.9706  -18.9122    0.0000 C   0  0  1  0  0  0
   37.6292  -20.0501    0.0000 O   0  0
   38.1189  -17.7674    0.0000 O   0  0
   36.9430  -16.2949    0.0000 C   0  0  1  0  0  0
   36.9361  -15.5225    0.0000 C   0  0  2  0  0  0
   36.2740  -16.6915    0.0000 C   0  0  2  0  0  0
   36.2637  -15.1467    0.0000 C   0  0
   37.5913  -15.1398    0.0000 C   0  0
   36.2775  -17.4708    0.0000 C   0  0  1  0  0  0
   35.6706  -16.2467    0.0000 C   0  0
   36.2637  -14.3777    0.0000 C   0  0  2  0  0  0
   35.6016  -17.8605    0.0000 C   0  0
   36.9361  -17.8467    0.0000 O   0  0
   35.5982  -14.0113    0.0000 C   0  0
   36.9189  -14.0065    0.0000 C   0  0
   34.9326  -17.4467    0.0000 C   0  0
   34.9430  -14.3777    0.0000 C   0  0
   35.5982  -13.2484    0.0000 O   0  0
   34.2602  -17.8363    0.0000 O   0  0
   34.9258  -16.6846    0.0000 O   0  0
   34.9430  -15.1467    0.0000 C   0  0
   33.6051  -17.4363    0.0000 C   0  0  2  0  0  0
   34.2740  -15.5225    0.0000 C   0  0
   33.5947  -16.6742    0.0000 C   0  0  2  0  0  0
   32.9292  -17.8260    0.0000 C   0  0
   34.2637  -16.2846    0.0000 C   0  0
   33.6189  -15.1467    0.0000 C   0  0
   32.9361  -16.2915    0.0000 C   0  0
   35.6579  -21.1829    0.0000 C   0  0
   36.9660  -21.1829    0.0000 C   0  0
   34.9987  -20.0452    0.0000 O   0  0
   38.2503  -15.5159    0.0000 C   0  0
   38.9055  -15.1332    0.0000 O   0  0
   32.2753  -16.6705    0.0000 O   0  0
   32.9287  -18.6062    0.0000 C   0  0
  4  8  1  0
  4  9  1  6
  8 10  1  1
 11 10  1  6
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 13 16  1  0
 13 17  1  6
 14 18  1  0
 16 19  1  0
 16 20  1  6
 18 21  1  0
 18 22  1  6
 19 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 23 27  2  0
 24 28  2  0
 26 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  2  0
 30 34  1  0
 31 35  1  1
  6  8  1  0
 31 33  1  0
  5 36  1  0
  1  2  1  0
  5 37  1  0
  1  3  1  0
  1 38  1  6
  2  4  1  0
 15 39  1  0
  2  5  1  1
 39 40  2  0
  3  6  1  0
 35 41  1  0
  3  7  1  1
 32 42  1  0
M  END
> <Source_Id>
C12002

> <Synonyms>
5-O-beta-D-Mycaminosyltylonolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-beta-D-Mycaminosyltylonolide

> <Canonical_Smiles>
CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO)\C

> <MMDid>
8891

> <Molecular_Formula>
C31H51NO10

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.351299

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
   29.5712  -35.6342    0.0000 C   0  0
   28.6712  -36.2997    0.0000 O   0  0
   27.6022  -37.1307    0.0000 C   0  0  1  0  0  0
   27.6022  -37.8859    0.0000 C   0  0  1  0  0  0
   26.9471  -36.7514    0.0000 O   0  0
   26.9471  -38.2687    0.0000 C   0  0  1  0  0  0
   28.2643  -38.2687    0.0000 O   0  0
   26.2884  -37.1307    0.0000 C   0  0  1  0  0  0
   26.2884  -37.8859    0.0000 C   0  0  1  0  0  0
   26.9471  -39.0238    0.0000 O   0  0
   25.6367  -36.7514    0.0000 C   0  0
   25.6367  -38.2687    0.0000 O   0  0
   32.5712  -38.8445    0.0000 C   0  0  2  0  0  0
   33.2230  -39.2238    0.0000 C   0  0  1  0  0  0
   31.9264  -39.2238    0.0000 O   0  0
   32.5712  -38.0962    0.0000 C   0  0  2  0  0  0
   33.8781  -38.8445    0.0000 C   0  0  2  0  0  0
   33.2230  -39.9721    0.0000 N   0  0
   33.2230  -37.7238    0.0000 O   0  0
   31.9299  -37.7238    0.0000 C   0  0
   33.8781  -38.0962    0.0000 C   0  0  1  0  0  0
   34.5264  -39.2238    0.0000 O   0  0
   33.8712  -40.3480    0.0000 C   0  0
   32.5747  -40.3480    0.0000 C   0  0
   34.8264  -36.8514    0.0000 O   0  0
   33.5436  -35.6652    0.0000 C   0  0  1  0  0  0
   33.5402  -34.8962    0.0000 C   0  0  2  0  0  0
   32.8816  -36.0549    0.0000 C   0  0  2  0  0  0
   32.8712  -34.5204    0.0000 C   0  0
   34.1850  -34.5169    0.0000 C   0  0
   32.8850  -36.8238    0.0000 C   0  0  1  0  0  0
   32.2299  -35.6859    0.0000 C   0  0
   32.8712  -33.7617    0.0000 C   0  0  2  0  0  0
   34.8367  -34.8859    0.0000 C   0  0
   32.2161  -37.2100    0.0000 C   0  0
   33.5368  -37.1997    0.0000 O   0  0
   32.2126  -33.3893    0.0000 C   0  0
   33.5195  -33.3859    0.0000 C   0  0
   35.4850  -34.5066    0.0000 O   0  0
   31.5367  -36.8342    0.0000 C   0  0
   31.5643  -33.7617    0.0000 C   0  0
   32.2126  -32.6457    0.0000 O   0  0
   30.8540  -37.2066    0.0000 O   0  0
   31.5367  -36.0859    0.0000 O   0  0
   31.5643  -34.5204    0.0000 C   0  0
   30.1850  -36.8031    0.0000 C   0  0  2  0  0  0
   30.9023  -34.8962    0.0000 C   0  0
   30.1747  -36.0100    0.0000 C   0  0  2  0  0  0
   29.5264  -37.1617    0.0000 C   0  0
   30.8919  -35.6548    0.0000 C   0  0
   30.2574  -34.5135    0.0000 C   0  0
   29.5057  -37.9135    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  6  9  1  0
  6 10  1  6
  8 11  1  1
  9 12  1  6
  8  9  1  0
 13 14  1  0
 13 15  1  6
 13 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  1
 17 21  1  0
 17 22  1  6
 18 23  1  0
 18 24  1  0
 21 25  1  1
 26 25  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 28 32  1  6
 29 33  1  0
 30 34  1  0
 31 35  1  0
 31 36  1  6
 33 37  1  0
 33 38  1  6
 34 39  2  0
 35 40  1  0
 37 41  1  0
 37 42  2  0
 40 43  1  0
 40 44  2  0
 41 45  2  0
 43 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  2  0
 47 51  1  0
 48  1  1  1
 49 52  1  0
 19 21  1  0
 48 50  1  0
M  END
> <Source_Id>
C12003

> <Synonyms>
Demethyllactenocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethyllactenocin

> <Canonical_Smiles>
CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)\C

> <MMDid>
8892

> <Molecular_Formula>
C37H61NO14

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.409209

$$$$

  SciTegic01210910582D

 69 72  0  0  1  0            999 V2000
    3.4697   -3.3808    0.0000 C   0  0
    4.1859   -3.7902    0.0000 C   0  0
    4.8968   -3.3740    0.0000 C   0  0
    5.6119   -3.7829    0.0000 C   0  0
    6.3228   -3.3668    0.0000 C   0  0
    7.0379   -3.7757    0.0000 C   0  0
    7.7488   -3.3596    0.0000 C   0  0
    8.4639   -3.7684    0.0000 C   0  0
    9.1748   -3.3523    0.0000 C   0  0
    9.8899   -3.7611    0.0000 C   0  0
   10.6008   -3.3450    0.0000 C   0  0
    4.8926   -2.5490    0.0000 O   0  0
    5.6050   -2.1329    0.0000 C   0  0
    5.6008   -1.3080    0.0000 C   0  0
    6.3132   -0.8918    0.0000 C   0  0
    6.3090   -0.0669    0.0000 C   0  0
    6.3215   -2.5418    0.0000 O   0  0
    7.0297   -1.3007    0.0000 C   0  0
    5.5924    0.3420    0.0000 C   0  0
    5.5882    1.1670    0.0000 O   0  0
    4.8800   -0.0741    0.0000 O   0  0
   11.3177   -3.7533    0.0000 C   0  0
   12.0297   -3.3366    0.0000 C   0  0
   11.3226   -4.5782    0.0000 C   0  0
    3.4642   -2.5519    0.0000 O   0  0
    2.7575   -3.7972    0.0000 O   0  0
    4.8414   -7.5046    0.0000 C   0  0  2  0  0  0
    5.6310   -7.2426    0.0000 N   0  0
    4.1966   -7.0288    0.0000 O   0  0
    4.5966   -8.3150    0.0000 C   0  0  1  0  0  0
    6.2517   -7.7943    0.0000 C   0  0
    5.8034   -6.4357    0.0000 C   0  0
    3.5207   -7.5219    0.0000 C   0  0  1  0  0  0
    3.7690   -8.3150    0.0000 C   0  0  1  0  0  0
    5.0828   -8.9805    0.0000 O   0  0
    7.0448   -7.5357    0.0000 N   0  0
    6.0897   -8.6046    0.0000 O   0  0
    6.5862   -6.1701    0.0000 C   0  0
    2.7345   -7.2667    0.0000 C   0  0
    3.2793   -8.9770    0.0000 O   0  0
    7.2103   -6.7219    0.0000 C   0  0
    8.0000   -6.4667    0.0000 O   0  0
    0.2515   -8.8417    0.0000 C   0  0  1  0  0  0
    1.0728   -8.8504    0.0000 C   0  0  2  0  0  0
    1.3349   -8.0719    0.0000 C   0  0  1  0  0  0
    0.6755   -7.5823    0.0000 O   0  0
    0.0060   -8.0579    0.0000 C   0  0  2  0  0  0
    1.5506   -9.5230    0.0000 O   0  0
   -0.2405   -9.5040    0.0000 O   0  0
   -0.7759   -7.7947    0.0000 C   0  0
    2.1222   -7.8252    0.0000 O   0  0
    1.5453  -10.3477    0.0000 S   0  0
    0.7203  -10.3435    0.0000 O   0  0
    2.3703  -10.3477    0.0000 O   0  0
    1.5411  -11.1727    0.0000 O   0  0
    1.7577   -4.7743    0.0000 C   0  0
    2.5661   -4.5996    0.0000 C   0  0
    3.2129   -5.1240    0.0000 C   0  0
    1.3897   -5.5213    0.0000 N   0  0
    3.2093   -5.9535    0.0000 N   0  0
    1.7448   -6.2740    0.0000 C   0  0
    2.5547   -6.4633    0.0000 C   0  0
    3.9497   -6.3174    0.0000 C   0  0
    1.2262   -6.9156    0.0000 O   0  0
    0.5647   -5.5144    0.0000 C   0  0
    1.2500   -4.1240    0.0000 C   0  0
    1.5593   -3.3592    0.0000 O   0  0
    0.4330   -4.2386    0.0000 O   0  0
   -1.3947   -8.3402    0.0000 N   0  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 30 35  1  6
 31 36  1  0
 31 37  2  0
 32 38  2  0
 33 39  1  1
 34 40  1  6
 36 41  1  0
 41 42  2  0
 33 34  1  0
 38 41  1  0
  6  7  1  0
 15 16  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 17  2  0
  1 25  2  0
  1 26  1  0
 15 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3 12  1  0
 12 13  1  0
 43 44  1  0
 52 53  2  0
 44 45  1  0
 52 54  2  0
 43 49  1  6
 52 55  1  0
 47 50  1  1
 45 46  1  0
 46 47  1  0
 47 43  1  0
 45 51  1  1
 44 48  1  6
 48 52  1  0
 56 57  1  0
 39 51  1  0
 61 64  2  0
 57 58  1  0
 56 59  1  0
 59 65  1  0
 58 60  1  0
 59 61  1  0
 60 63  1  0
 62 39  1  0
 60 62  1  0
 61 62  1  0
 57 26  1  0
  5  6  1  0
 56 66  1  0
 13 14  1  0
 66 67  1  0
 14 15  1  0
 66 68  2  0
 27 28  1  1
 50 69  1  0
M  END
> <Source_Id>
C12006

> <Synonyms>
Liposidomycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Liposidomycin B

> <Canonical_Smiles>
CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O

> <MMDid>
8893

> <Molecular_Formula>
C42H67N5O21S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.404931

$$$$

  SciTegic01210910582D

 59 62  0  0  1  0            999 V2000
   11.0084   -1.1750    0.0000 C   0  0
   11.0084   -2.0041    0.0000 C   0  0
   11.7287   -2.4208    0.0000 C   0  0
   12.4449   -2.0041    0.0000 C   0  0
   12.4449   -1.1750    0.0000 C   0  0
   11.7287   -0.7625    0.0000 C   0  0
   13.1584   -0.7667    0.0000 C   0  0
   13.8709   -1.1792    0.0000 C   0  0
   14.5875   -0.7709    0.0000 C   0  0
   15.3042   -1.1834    0.0000 N   0  0
   16.0209   -0.7750    0.0000 C   0  0
   16.7375   -1.1875    0.0000 C   0  0
   17.4542   -0.7792    0.0000 N   0  0
   18.1709   -1.1917    0.0000 C   0  0
   18.8875   -0.7834    0.0000 C   0  0
   19.6000   -1.1959    0.0000 N   0  0
   20.3167   -0.7875    0.0000 C   0  0
   21.0334   -1.2000    0.0000 N   0  0
   13.8691   -2.0083    0.0000 N   0  0
   14.5893    0.0583    0.0000 O   0  0
   15.3024   -2.0125    0.0000 C   0  0
   16.0227    0.0542    0.0000 C   0  0
   16.7357   -2.0166    0.0000 C   0  0
   16.0162   -2.4318    0.0000 O   0  0
   17.4534   -2.4349    0.0000 N   0  0
   18.1691   -2.0208    0.0000 O   0  0
   18.8893    0.0458    0.0000 C   0  0
   19.6047    0.4610    0.0000 C   0  0
   19.6065    1.2901    0.0000 S   0  0
   20.3260    1.7010    0.0000 C   0  0
   20.3185    0.0417    0.0000 O   0  0
   21.7524   -0.7884    0.0000 C   0  0
   22.4706   -1.2017    0.0000 C   0  0
   21.7534    0.0408    0.0000 C   0  0
   22.4726    0.4567    0.0000 C   0  0
   23.1882    0.0384    0.0000 C   0  0
   23.9072    0.4542    0.0000 C   0  0
   23.9082    1.2833    0.0000 C   0  0
   23.1901    1.6967    0.0000 C   0  0
   22.4710    1.2850    0.0000 C   0  0
   24.6212    0.0367    0.0000 O   0  0
   22.4696   -2.0308    0.0000 O   0  0
   23.1898   -0.7901    0.0000 O   0  0
   17.4458   -3.2625    0.0000 C   0  0
   18.1607   -3.6816    0.0000 C   0  0
   18.2385   -4.5101    0.0000 C   0  0
   19.0480   -4.6891    0.0000 C   0  0  2  0  0  0
   19.4670   -3.9743    0.0000 C   0  0  1  0  0  0
   18.9207   -3.3562    0.0000 O   0  0
   20.2924   -3.8956    0.0000 N   0  0
   20.7722   -4.5686    0.0000 C   0  0
   21.5976   -4.4898    0.0000 N   0  0
   21.9400   -3.7352    0.0000 C   0  0
   21.4612   -3.0591    0.0000 C   0  0
   20.6359   -3.1378    0.0000 C   0  0
   11.7297   -3.2500    0.0000 O   0  0
   19.3767   -5.4500    0.0000 O   0  0
   22.7654   -3.6565    0.0000 O   0  0
   20.4252   -5.3232    0.0000 O   0  0
 29 30  1  0
 14 15  1  0
 17 31  2  0
  1  2  2  0
 18 32  1  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 32 34  1  0
 16 17  1  0
 34 35  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
  8 19  1  0
  3  4  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
  9 20  2  0
 37 41  1  0
  9 10  1  0
 33 42  2  0
 10 21  1  0
 33 43  1  0
  4  5  1  0
 25 44  1  0
 11 22  1  0
 44 45  2  0
 10 11  1  0
 12 23  1  0
  5  6  2  0
 23 24  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 11 12  1  0
 48 50  1  1
 23 25  1  0
  6  1  1  0
 14 26  2  0
 12 13  1  0
 15 27  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 50  1  0
 27 28  1  0
 13 14  1  0
  3 56  1  0
 28 29  1  0
 47 57  1  6
 53 58  2  0
  5  7  1  0
 51 59  2  0
M  END
> <Source_Id>
C12007

> <Synonyms>
Mureidomycin A
 MRD A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mureidomycin A

> <Canonical_Smiles>
CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(C)N(C)C(=O)C(N)Cc2cccc(O)c2)C(=O)N\C=C/3\C[C@@H](O)[C@@H](O3)N4C=CC(=O)NC4=O

> <MMDid>
8894

> <Molecular_Formula>
C38H48N8O12S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
8

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.311243

$$$$

  SciTegic01210910582D

 58 62  0  0  1  0            999 V2000
   15.8634  -15.7117    0.0000 C   0  0
   16.2133  -17.0123    0.0000 N   0  0
   17.5581  -17.0835    0.0000 C   0  0
   18.0364  -15.8268    0.0000 N   0  0
   16.9918  -14.9749    0.0000 C   0  0
   12.3682  -13.6894    0.0000 C   0  0
   12.3682  -15.0379    0.0000 N   0  0
   13.5508  -15.7120    0.0000 C   0  0
   14.7055  -15.0379    0.0000 C   0  0
   14.7055  -13.6894    0.0000 C   0  0
   13.5508  -13.0220    0.0000 C   0  0
   29.5085  -18.8156    0.0000 C   0  0  1  0  0  0
   28.3282  -19.4982    0.0000 C   0  0
   29.5085  -17.4564    0.0000 C   0  0  2  0  0  0
   28.3282  -20.8573    0.0000 C   0  0  2  0  0  0
   28.3282  -16.7805    0.0000 C   0  0  2  0  0  0
   27.1681  -21.5399    0.0000 C   0  0
   28.3282  -15.4158    0.0000 C   0  0
   25.9823  -20.8573    0.0000 O   0  0
   27.1681  -14.7388    0.0000 C   0  0  2  0  0  0
   25.9823  -19.4982    0.0000 C   0  0  1  0  0  0
   25.9823  -15.4158    0.0000 C   0  0
   25.9823  -16.7805    0.0000 C   0  0  1  0  0  0
   27.1663  -18.8185    0.0000 O   0  0
   29.5085  -21.5363    0.0000 C   0  0
   27.1694  -22.9010    0.0000 O   0  0
   24.8044  -18.8163    0.0000 C   0  0  2  0  0  0
   24.8017  -17.4564    0.0000 C   0  0  2  0  0  0
   22.7650  -17.0446    0.0000 N   0  0
   21.9694  -18.1439    0.0000 C   0  0
   22.7695  -19.2331    0.0000 O   0  0
   24.4484  -20.1176    0.0000 C   0  0
   24.7925  -16.1067    0.0000 C   0  0
   24.8003  -14.7317    0.0000 O   0  0
   27.1694  -13.3806    0.0000 C   0  0
   29.0029  -15.2949    0.0000 O   0  0
   29.8464  -16.1624    0.0000 C   0  0
   31.2001  -17.2983    0.0000 O   0  0
   32.6438  -17.8475    0.0000 C   0  0  1  0  0  0
   33.9110  -17.1734    0.0000 C   0  0  1  0  0  0
   32.6915  -19.2132    0.0000 O   0  0
   35.0761  -17.8612    0.0000 C   0  0  2  0  0  0
   33.9245  -15.8185    0.0000 O   0  0
   33.8825  -19.9181    0.0000 C   0  0  1  0  0  0
   35.0744  -19.2371    0.0000 C   0  0
   36.2576  -17.1902    0.0000 N   0  0
   33.8771  -21.2762    0.0000 C   0  0
   37.4303  -17.8790    0.0000 C   0  0
   36.2635  -15.8330    0.0000 C   0  0
   30.6976  -19.4951    0.0000 C   0  0
   22.7561  -15.6870    0.0000 C   0  0
   21.5802  -15.0159    0.0000 C   0  0
   20.4130  -15.7024    0.0000 C   0  0
   19.2300  -15.0313    0.0000 C   0  0
   20.6232  -18.1467    0.0000 O   0  0
   25.0193  -20.4410    0.0000 C   0  0
   25.0124  -21.7824    0.0000 C   0  0
   29.0027  -13.9190    0.0000 C   0  0
  9  1  1  0
 10 11  1  0
 11  6  2  0
  6  7  1  0
  7  8  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  8  9  1  0
  9 10  2  0
 22 34  2  0
 15 17  1  0
 20 35  1  6
 16 18  1  0
 16 36  1  6
 17 19  1  0
 16 37  1  1
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 27  1  0
 22 23  1  0
 23 28  1  0
 13 24  2  0
 15 25  1  1
 17 26  2  0
 39 38  1  1
 39 40  1  0
 39 41  1  0
 40 42  1  0
 40 43  1  6
 41 44  1  0
 42 45  1  0
 42 46  1  1
 44 47  1  1
 46 48  1  0
 46 49  1  0
 44 45  1  0
 14 38  1  6
 12 50  1  1
 29 51  1  0
 51 52  1  0
 52 53  1  0
 12 13  1  0
 53 54  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 27 31  1  1
 12 14  1  0
 30 55  2  0
 27 32  1  6
 21 56  1  1
 13 15  1  0
 56 57  1  0
 23 33  1  6
 14 16  1  0
 36 58  1  0
  4 54  1  0
M  END
> <Source_Id>
C12009
DB00976

> <Synonyms>
Telithromycin
 HMR3647
 HMR-3647
 RU66647
 RU-66647
Telithromycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Telithromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC

> <MMDid>
8895

> <Molecular_Formula>
C43H65N5O10

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.473145

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
    3.5875  -10.8000    0.0000 C   0  0
    3.5875  -11.6250    0.0000 C   0  0
    4.3037  -12.0375    0.0000 C   0  0
    4.3037  -10.3875    0.0000 C   0  0
    5.0157  -10.8000    0.0000 C   0  0
    5.0122  -11.6250    0.0000 C   0  0
    5.7249  -12.0405    0.0000 C   0  0
    5.7319  -10.3906    0.0000 C   0  0
    6.4446  -10.8061    0.0000 C   0  0  2  0  0  0
    6.4372  -11.6289    0.0000 C   0  0
    7.1460  -12.0468    0.0000 C   0  0
    7.1609  -10.4011    0.0000 C   0  0
    7.8698  -10.8190    0.0000 C   0  0  2  0  0  0
    7.8579  -11.6416    0.0000 C   0  0  1  0  0  0
    8.5644  -12.0632    0.0000 C   0  0
    9.2827  -11.6622    0.0000 C   0  0
    9.2946  -10.8396    0.0000 C   0  0
    8.5881  -10.4180    0.0000 C   0  0  1  0  0  0
    2.8732  -12.0379    0.0000 N   0  0
    2.1586  -11.6257    0.0000 C   0  0
    1.4443  -12.0386    0.0000 C   0  0
    0.7296  -11.6265    0.0000 N   0  0
    0.0154  -12.0394    0.0000 C   0  0
    0.7292  -10.8015    0.0000 C   0  0
    2.1581  -10.8007    0.0000 O   0  0
   10.0149  -10.4374    0.0000 O   0  0
    9.9911  -12.0849    0.0000 C   0  0
    9.9792  -12.9098    0.0000 O   0  0
   10.7115  -11.6828    0.0000 N   0  0
    8.6000   -9.5931    0.0000 N   0  0
    9.3204   -9.1909    0.0000 C   0  0
    7.8916   -9.1703    0.0000 C   0  0
    4.3047   -9.5625    0.0000 N   0  0
    5.0197   -9.1509    0.0000 C   0  0
    3.5908   -9.1491    0.0000 C   0  0
    5.7233  -12.8655    0.0000 O   0  0
    7.1398  -12.8718    0.0000 O   0  0
    8.5525  -12.8881    0.0000 O   0  0
    4.3056  -12.8625    0.0000 O   0  0
    7.8500  -12.4625    0.0000 O   0  0
  5  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  2  0
 22 23  1  0
  9 10  1  0
 22 24  1  0
 10 11  2  0
 20 25  2  0
 11 14  1  0
 17 26  1  0
 13 12  1  1
 16 27  1  0
  9 12  1  1
 27 28  2  0
  2  3  1  0
 27 29  1  0
  3  6  2  0
 18 30  1  6
  5  6  1  0
 30 31  1  0
  6  7  1  0
 30 32  1  0
  7 10  1  0
  4 33  1  0
  9  8  1  0
 33 34  1  0
 13 14  1  0
 33 35  1  0
 14 15  1  0
  7 36  2  0
 15 16  1  0
 11 37  1  0
 16 17  2  0
 15 38  2  0
 17 18  1  0
  3 39  1  0
 18 13  1  0
 14 40  1  6
  8  5  1  0
  2 19  1  0
M  END
> <Source_Id>
C12011
LMPK07000009

> <Synonyms>
DMG-MINO
 9-(N,N-Dimethylglycylamido)minocycline
LMPK07000009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
DMG-MINO

> <Canonical_Smiles>
CN(C)CC(=O)Nc1cc(N(C)C)c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]4(O)C(=C3C(=O)c2c1O)O)O

> <MMDid>
8896

> <Molecular_Formula>
C27H35N5O8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.248565

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   22.5581  -17.5708    0.0000 C   0  0
   22.5581  -18.9726    0.0000 C   0  0
   23.7759  -19.6700    0.0000 C   0  0
   23.7759  -16.8663    0.0000 C   0  0
   24.9868  -17.5708    0.0000 C   0  0
   24.9809  -18.9726    0.0000 C   0  0
   26.1929  -19.6751    0.0000 C   0  0
   26.2048  -16.8715    0.0000 C   0  0
   27.4167  -17.5811    0.0000 C   0  0  2  0  0  0
   27.4741  -18.9792    0.0000 C   0  0
   28.6096  -19.6857    0.0000 C   0  0
   28.6348  -16.8893    0.0000 C   0  0
   29.8333  -17.6029    0.0000 C   0  0  2  0  0  0
   29.8132  -19.0006    0.0000 C   0  0  1  0  0  0
   31.0148  -19.7134    0.0000 C   0  0
   32.2362  -19.0353    0.0000 C   0  0
   32.2563  -17.6378    0.0000 C   0  0
   31.0549  -16.9179    0.0000 C   0  0  1  0  0  0
   21.3433  -19.6707    0.0000 N   0  0
   20.1351  -18.9738    0.0000 C   0  0
   18.9204  -19.6718    0.0000 C   0  0
   17.7051  -18.9751    0.0000 N   0  0
   16.4905  -19.6732    0.0000 C   0  0
   20.1343  -17.5720    0.0000 O   0  0
   33.4812  -16.9507    0.0000 O   0  0
   33.4410  -19.7501    0.0000 C   0  0
   33.4908  -21.1519    0.0000 O   0  0
   34.6661  -19.0703    0.0000 N   0  0
   31.0750  -15.5161    0.0000 N   0  0
   32.2999  -14.8361    0.0000 C   0  0
   29.8773  -14.8013    0.0000 C   0  0
   26.1902  -21.0770    0.0000 O   0  0
   28.5991  -21.0876    0.0000 O   0  0
   30.9947  -21.1152    0.0000 O   0  0
   23.7791  -21.0719    0.0000 O   0  0
   15.2750  -18.9763    0.0000 C   0  0
   15.7740  -20.8817    0.0000 C   0  0
   17.1759  -20.8817    0.0000 C   0  0
   29.7999  -20.3956    0.0000 O   0  0
   23.8327  -15.4644    0.0000 N   0  0
   25.0409  -14.7554    0.0000 C   0  0
   22.6110  -14.7786    0.0000 C   0  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  2  0
 22 23  1  0
  9 10  1  0
 20 24  2  0
 10 11  2  0
 17 25  1  0
 11 14  1  0
 16 26  1  0
 13 12  1  1
 26 27  2  0
  9 12  1  1
 26 28  1  0
  2  3  1  0
 18 29  1  6
  3  6  2  0
 29 30  1  0
  5  6  1  0
 29 31  1  0
  6  7  1  0
  7 32  2  0
  7 10  1  0
 11 33  1  0
  9  8  1  0
 15 34  2  0
 13 14  1  0
  3 35  1  0
 14 15  1  0
 23 36  1  0
 15 16  1  0
 23 37  1  0
 16 17  2  0
 23 38  1  0
 17 18  1  0
 14 39  1  6
 18 13  1  0
  8  5  1  0
  4 40  1  0
  2 19  1  0
 40 41  1  0
  5  4  2  0
 40 42  1  0
M  END
> <Source_Id>
C12012

> <Synonyms>
Tigecycline
 GAR 936
 WAY-GAR-936

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tigecycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C

> <MMDid>
8897

> <Molecular_Formula>
C29H39N5O8

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.279865

$$$$

  SciTegic01210910582D

115118  0  0  1  0            999 V2000
   24.9029  -29.0891    0.0000 C   0  0
   26.0809  -29.7602    0.0000 N   0  0
   27.2534  -29.1222    0.0000 C   0  0  2  0  0  0
   28.4244  -29.7932    0.0000 C   0  0
   29.6173  -29.1556    0.0000 N   0  0
   30.7884  -29.8266    0.0000 C   0  0  2  0  0  0
   31.9676  -29.1888    0.0000 C   0  0
   33.1386  -29.8598    0.0000 N   0  0
   34.3247  -29.2153    0.0000 C   0  0  2  0  0  0
   35.4958  -29.8863    0.0000 C   0  0
   36.6752  -29.2485    0.0000 N   0  0
   37.8460  -29.9264    0.0000 C   0  0
   56.4646  -32.9656    0.0000 O   0  0
   56.4767  -31.6361    0.0000 C   0  0
   57.6481  -30.9719    0.0000 O   0  0
   55.2969  -30.9573    0.0000 C   0  0
   40.7169  -34.3618    0.0000 C   0  0  2  0  0  0
   41.8184  -33.5760    0.0000 N   0  0
   42.9144  -34.3761    0.0000 C   0  0
   44.2830  -34.3803    0.0000 C   0  0  1  0  0  0
   45.4068  -33.6228    0.0000 N   0  0
   46.4977  -34.4321    0.0000 C   0  0
   47.8663  -34.4413    0.0000 C   0  0  2  0  0  0
   49.0110  -33.7219    0.0000 N   0  0
   50.0532  -34.5659    0.0000 C   0  0
   50.8060  -28.0981    0.0000 N   0  0
   49.7077  -27.2987    0.0000 C   0  0
   41.1943  -27.1320    0.0000 C   0  0
   40.0846  -27.9834    0.0000 N   0  0
   48.3526  -27.2834    0.0000 C   0  0  1  0  0  0
   47.2291  -28.0510    0.0000 N   0  0
   46.1309  -27.2517    0.0000 C   0  0
   44.7757  -27.2298    0.0000 C   0  0  1  0  0  0
   43.6659  -28.0041    0.0000 N   0  0
   42.5676  -27.1438    0.0000 C   0  0
   38.7115  -27.9762    0.0000 C   0  0
   52.1535  -28.0430    0.0000 C   0  0  1  0  0  0
   52.8247  -29.2684    0.0000 C   0  0
   52.8687  -30.6013    0.0000 N   0  0
   53.9785  -31.2861    0.0000 C   0  0  2  0  0  0
   53.2721  -32.4432    0.0000 C   0  0
   51.8435  -33.0877    0.0000 N   0  0
   51.3742  -34.5782    0.0000 C   0  0
   39.5299  -33.6872    0.0000 C   0  0
   39.1762  -32.2716    0.0000 O   0  0
   37.8743  -31.7306    0.0000 C   0  0
   38.4396  -34.4878    0.0000 O   0  0
   42.4859  -35.6293    0.0000 O   0  0
   46.4689  -35.7593    0.0000 O   0  0
   50.0310  -35.9020    0.0000 O   0  0
   54.2171  -33.3950    0.0000 O   0  0
   54.1477  -28.9352    0.0000 O   0  0
   52.8530  -26.8963    0.0000 C   0  0
   50.1451  -26.0417    0.0000 O   0  0
   46.5751  -25.9879    0.0000 O   0  0
   44.3672  -25.9541    0.0000 C   0  0
   45.2957  -24.9927    0.0000 C   0  0
   44.8938  -23.7103    0.0000 C   0  0
   45.8290  -22.7418    0.0000 N   0  0
   42.9890  -25.8768    0.0000 O   0  0
   36.7483  -32.4938    0.0000 C   0  0
   35.4775  -31.2294    0.0000 O   0  0
   34.3329  -27.4848    0.0000 C   0  0
   35.5236  -26.8440    0.0000 C   0  0
   35.4722  -25.5137    0.0000 O   0  0
   36.6893  -27.5317    0.0000 O   0  0
   31.9858  -27.8527    0.0000 O   0  0
   30.8305  -31.8407    0.0000 C   0  0
   32.0348  -32.4551    0.0000 C   0  0
   32.0823  -33.7847    0.0000 O   0  0
   33.1852  -31.7417    0.0000 N   0  0
   28.4061  -31.1226    0.0000 O   0  0
   27.2715  -27.4528    0.0000 C   0  0
   23.7128  -29.7391    0.0000 C   0  0
   24.9269  -27.7597    0.0000 O   0  0
   28.4626  -26.8040    0.0000 C   0  0
   30.6706  -26.7873    0.0000 N   0  0
   29.5806  -27.5692    0.0000 C   0  0
   30.2271  -25.5839    0.0000 C   0  0
   28.8755  -25.5278    0.0000 C   0  0
   28.1694  -24.3920    0.0000 C   0  0
   28.8228  -23.2369    0.0000 C   0  0
   30.1827  -23.2175    0.0000 C   0  0
   30.8796  -24.3655    0.0000 C   0  0
   22.5389  -29.0694    0.0000 C   0  0
   21.3526  -29.7139    0.0000 C   0  0
   20.1908  -29.0364    0.0000 C   0  0
   18.9964  -29.6877    0.0000 C   0  0
   17.8282  -29.0102    0.0000 C   0  0
   16.6379  -29.6684    0.0000 C   0  0
   15.4751  -28.9842    0.0000 C   0  0
   14.2917  -29.6355    0.0000 C   0  0
   40.6787  -35.6876    0.0000 C   0  0
   39.4917  -36.3379    0.0000 C   0  0
   39.4605  -37.6603    0.0000 C   0  0
   38.3222  -35.6521    0.0000 O   0  0
   40.6380  -38.3420    0.0000 C   0  0
   40.6766  -39.6712    0.0000 C   0  0
   39.4897  -40.3214    0.0000 C   0  0
   38.3132  -39.6359    0.0000 C   0  0
   38.2677  -38.3066    0.0000 C   0  0
   44.2795  -36.0238    0.0000 C   0  0
   37.1125  -37.6194    0.0000 N   0  0
   38.7266  -26.2981    0.0000 O   0  0
   48.3526  -25.1065    0.0000 C   0  0
   49.5026  -24.4428    0.0000 C   0  0
   50.6683  -25.1161    0.0000 O   0  0
   49.5027  -23.0870    0.0000 O   0  0
   47.9343  -37.1624    0.0000 C   0  0
   46.7417  -37.8508    0.0000 O   0  0
   43.1305  -36.6842    0.0000 C   0  0
   45.4761  -36.7185    0.0000 C   0  0
   43.1305  -38.0447    0.0000 C   0  0
   41.9687  -38.7158    0.0000 O   0  0
   44.3321  -38.7385    0.0000 O   0  0
 32 55  2  0
 17 18  1  0
 33 56  1  1
 33 34  1  0
 56 57  1  0
 34 35  1  0
 57 58  1  0
 33 32  1  0
 58 59  1  0
 35 28  1  0
 35 60  2  0
 30 27  1  0
 18 19  1  0
 46 61  1  0
 29 36  1  0
 10 62  2  0
  9 10  1  0
  9 63  1  1
 26 37  1  0
 63 64  1  0
  2  3  1  0
 64 65  2  0
 37 38  1  0
 64 66  1  0
 10 11  1  0
  7 67  2  0
 38 39  1  0
  6 68  1  6
 20 21  1  0
 68 69  1  0
 39 40  1  0
 69 70  2  0
 21 22  1  0
 69 71  1  0
 40 41  1  0
  4 72  2  0
  5  6  1  0
  3 73  1  1
 41 42  1  0
  1 74  1  0
 12 11  1  0
  1 75  2  0
 42 43  1  0
 73 76  1  0
 43 25  1  0
 23 22  1  0
 76 80  1  0
 79 77  1  0
 77 78  1  0
 78 76  2  0
 20 19  1  0
  1  2  1  0
 17 44  1  0
 23 24  1  0
 44 45  1  0
 24 25  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 79  1  0
 45 46  1  0
 74 85  1  0
 46 12  1  0
 85 86  1  0
 12 36  1  0
 86 87  1  0
  6  7  1  0
 87 88  1  0
 44 47  2  0
 88 89  1  0
 13 14  2  0
 89 90  1  0
 19 48  2  0
 90 91  1  0
 26 27  1  0
 91 92  1  0
 22 49  2  0
 17 93  1  1
  3  4  1  0
 93 94  1  0
 25 50  2  0
 94 95  1  0
 14 15  1  0
 94 96  2  0
 41 51  2  0
 40 16  1  1
 28 29  1  0
 38 52  2  0
  7  8  1  0
 95 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101 95  1  0
 37 53  1  6
 20102  1  1
 14 16  1  0
 27 54  2  0
 30 31  1  0
 31 32  1  0
101103  1  0
  8  9  1  0
  4  5  1  0
 36104  2  0
 30105  1  1
105106  1  0
106107  1  0
106108  2  0
 23109  1  6
109110  1  0
102111  1  0
102112  1  0
111113  1  0
113114  2  0
113115  1  0
M  END
> <Source_Id>
C12013
DB00080

> <Synonyms>
Daptomycin
Daptomycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Daptomycin

> <Canonical_Smiles>
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[
C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)C(C)CC(=O)O

> <MMDid>
8898

> <Molecular_Formula>
C72H101N17O26

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
17

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1619.710373

$$$$

  SciTegic01210910582D

111121  0  0  1  0            999 V2000
    3.9392  -12.1797    0.0000 C   0  0
    3.3951  -12.4791    0.0000 C   0  0
    4.4708  -12.4974    0.0000 C   0  0
    3.9483  -11.5591    0.0000 O   0  0
    3.3859  -13.1032    0.0000 C   0  0
    2.8669  -12.1614    0.0000 O   0  0
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    4.4319  -15.6213    0.0000 O   0  0
    0.1315  -14.9137    0.0000 N   0  0
   -0.3909  -13.9685    0.0000 O   0  0
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    1.1891  -16.1733    0.0000 C   0  0
    2.2714  -16.2021    0.0000 C   0  0
    0.6665  -15.2350    0.0000 C   0  0  2  0  0  0
    8.7563  -14.4567    0.0000 C   0  0  1  0  0  0
    8.2407  -13.5151    0.0000 O   0  0
    0.6574  -15.8556    0.0000 C   0  0
    1.1799  -16.7973    0.0000 C   0  0
    2.2623  -16.8261    0.0000 O   0  0
   -0.3867  -15.8103    0.0000 C   0  0
    8.7471  -15.0773    0.0000 C   0  0
    9.3038  -14.1608    0.0000 N   0  0
    0.1133  -16.1585    0.0000 C   0  0
    0.6392  -17.1003    0.0000 C   0  0
    1.7148  -17.1220    0.0000 O   0  0
   -1.0073  -15.7978    0.0000 O   0  0
   -0.3958  -16.4310    0.0000 O   0  0
    8.2065  -15.3803    0.0000 C   0  0
    9.8388  -14.4819    0.0000 C   0  0
    0.1041  -16.7825    0.0000 C   0  0
    7.4518  -15.3512    0.0000 C   0  0
    8.1974  -16.0009    0.0000 C   0  0
   -0.4366  -17.0889    0.0000 O   0  0
    0.1676  -12.4136    0.0000 C   0  0  2  0  0  0
    0.7140  -12.1041    0.0000 O   0  0
    0.7191  -11.4762    0.0000 C   0  0  2  0  0  0
    0.1779  -11.1577    0.0000 C   0  0  1  0  0  0
   -0.3685  -11.4672    0.0000 C   0  0  1  0  0  0
   -0.3737  -12.0951    0.0000 C   0  0
    1.2655  -11.1667    0.0000 C   0  0
    0.1831  -10.5298    0.0000 O   0  0
   -0.9250  -11.7685    0.0000 C   0  0
   -0.8070  -11.0122    0.0000 N   0  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
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 14 22  1  0
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 21 32  1  0
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 31 40  1  0
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 68 75  1  0
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 91 98  2  0
 96 99  1  0
 96100  1  0
 98101  1  0
  7 10  2  0
 22 32  1  0
 27 38  2  0
 30 39  2  0
 50 59  1  0
 55 65  1  6
 57 67  1  0
 73 81  2  0
 82 85  1  0
 92 98  1  0
102 56  1  1
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107102  1  0
  3  7  1  0
104108  1  6
  3  8  1  0
105109  1  1
  9  4  1  1
106110  1  1
  5 10  1  0
106111  1  6
M  END
> <Source_Id>
C12014

> <Synonyms>
Chloroeremomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloroeremomycin

> <Canonical_Smiles>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@@H]
(NC7=O)C(=O)O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)(N)[C@@H](O)[C@H](C)O%11)c(Cl)c2

> <MMDid>
8899

> <Molecular_Formula>
C73H88Cl2N10O26

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
10

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1590.52483542

$$$$

  SciTegic01210910582D

 90100  0  0  1  0            999 V2000
    9.4671  -13.2664    0.0000 C   0  0
    9.1285  -13.8743    0.0000 C   0  0
    9.1100  -12.6692    0.0000 C   0  0
    8.4142  -12.6799    0.0000 C   0  0
    8.4328  -13.8850    0.0000 C   0  0
    8.0756  -13.2878    0.0000 C   0  0
    8.0942  -14.4929    0.0000 O   0  0
    7.9195  -15.1645    0.0000 S   0  0
    7.7469  -15.8340    0.0000 O   0  0
    8.5889  -15.3287    0.0000 O   0  0
    7.2500  -14.9960    0.0000 O   0  0
    0.5759  -12.0261    0.0000 C   0  0  2  0  0  0
    0.0526   -9.4013    0.0000 O   0  0
    3.6032   -8.8337    0.0000 C   0  0
    3.6068   -9.5379    0.0000 C   0  0
    4.2207   -9.8889    0.0000 C   0  0
    4.8267   -9.5316    0.0000 C   0  0
    4.8230   -8.8274    0.0000 C   0  0
    4.2134   -8.4806    0.0000 C   0  0
    4.2108   -7.7764    0.0000 O   0  0
    5.4308   -8.4718    0.0000 O   0  0
    2.9922   -8.4835    0.0000 O   0  0
    4.2254  -10.5930    0.0000 C   0  0  2  0  0  0
    6.0427   -8.8204    0.0000 C   0  0
    2.3835   -8.8375    0.0000 C   0  0
    6.0448   -9.5213    0.0000 C   0  0
    6.6566   -9.8699    0.0000 C   0  0
    7.2644   -9.5143    0.0000 C   0  0
    7.2604   -8.8101    0.0000 C   0  0
    6.6485   -8.4615    0.0000 C   0  0
    1.7745   -8.4872    0.0000 C   0  0
    1.1658   -8.8411    0.0000 C   0  0
    1.1680   -9.5453    0.0000 C   0  0
    2.3876   -9.5415    0.0000 C   0  0
    0.5593   -9.8993    0.0000 C   0  0  2  0  0  0
    7.8763   -9.8628    0.0000 C   0  0
    0.5581  -10.5995    0.0000 C   0  0  2  0  0  0
    7.8747  -10.5658    0.0000 C   0  0  2  0  0  0
    3.6179  -10.9492    0.0000 C   0  0
    4.8375  -10.9410    0.0000 N   0  0
    3.0057  -10.6011    0.0000 N   0  0
    2.3983  -10.9573    0.0000 C   0  0  1  0  0  0
    1.7861  -10.6093    0.0000 C   0  0
    1.1786  -10.9654    0.0000 N   0  0
    1.7814   -9.9051    0.0000 C   0  0
    1.3687  -10.2322    0.0000 O   0  0
    5.4450  -10.5849    0.0000 C   0  0
    6.0571  -10.9329    0.0000 C   0  0
    6.6646  -10.5768    0.0000 N   0  0
    7.2768  -10.9248    0.0000 C   0  0
    5.4403   -9.8807    0.0000 O   0  0
    3.6226  -11.6533    0.0000 O   0  0
    2.4030  -11.6614    0.0000 C   0  0
    1.7951  -12.0158    0.0000 C   0  0
    1.7998  -12.7200    0.0000 C   0  0
    3.0195  -12.7118    0.0000 C   0  0
    3.0148  -12.0077    0.0000 C   0  0
    2.4084  -13.0650    0.0000 C   0  0
    8.4871  -10.9133    0.0000 N   0  0
   -0.0373  -11.6770    0.0000 N   0  0
   -0.0502  -10.9463    0.0000 C   0  0
   -0.6853  -10.5848    0.0000 O   0  0
    1.1984  -13.0739    0.0000 C   0  0
    0.5802  -12.7288    0.0000 C   0  0
   -0.0175  -13.7996    0.0000 C   0  0
    0.6007  -14.1447    0.0000 C   0  0
    1.2087  -13.7818    0.0000 C   0  0
    1.8269  -14.1269    0.0000 O   0  0
   -0.6255  -14.1625    0.0000 O   0  0
    2.4113  -13.7645    0.0000 O   0  0
    6.6426   -7.7574    0.0000 Cl  0  0
   -0.3627  -12.4006    0.0000 C   0  0
   -0.9719  -12.0535    0.0000 O   0  0
   -0.0253  -13.0814    0.0000 C   0  0
   -0.4197  -13.2236    0.0000 O   0  0
    3.0038   -9.8880    0.0000 Cl  0  0
    6.0618  -11.6371    0.0000 C   0  0
    5.4544  -11.9932    0.0000 C   0  0
    6.6740  -11.9851    0.0000 C   0  0
    5.4591  -12.6973    0.0000 C   0  0
    6.6787  -12.6892    0.0000 C   0  0
    6.0712  -13.0454    0.0000 C   0  0
    4.8516  -13.0535    0.0000 O   0  0
    7.2851  -11.6289    0.0000 O   0  0
    9.1048  -11.9650    0.0000 C   0  0  2  0  0  0
    3.6305  -13.0617    0.0000 Cl  0  0
    8.4792  -11.6125    0.0000 C   0  0
    7.8697  -11.9552    0.0000 O   0  0
    9.7115  -11.6075    0.0000 N   0  0
    7.2908  -13.3288    0.0000 O   0  0
  3  4  1  0
  4  6  2  0
  2  5  2  0
  1  3  2  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 24 26  2  0
 49 50  1  0
 38 50  1  0
 26 27  1  0
 47 51  2  0
 27 28  2  0
 39 52  2  0
 28 29  1  0
 42 53  1  6
 29 30  2  0
 30 24  1  0
 18 19  2  0
 19 14  1  0
 53 54  2  0
 54 55  1  0
 56 57  2  0
 57 53  1  0
 55 58  2  0
 56 58  1  0
 19 20  1  0
 38 59  1  1
 35 13  1  6
 55 63  1  0
 64 12  1  0
 25 31  2  0
 12 60  1  0
 60 61  1  0
 31 32  1  0
 37 61  1  0
 32 33  2  0
 61 62  2  0
 33 45  1  0
 45 34  2  0
 34 25  1  0
 33 35  1  0
 63 64  2  0
 64 74  1  0
 74 65  2  0
 65 66  1  0
 66 67  2  0
 67 63  1  0
 18 21  1  0
 67 68  1  0
 28 36  1  0
 65 69  1  0
 58 70  1  0
 35 37  1  0
 30 71  1  0
 14 22  1  0
 12 72  1  1
 36 38  1  0
 72 73  1  0
 23 39  1  0
 72 75  2  0
 16 23  1  0
 34 76  1  0
 23 40  1  1
 48 77  1  0
 77 78  2  0
 39 41  1  0
 77 79  1  0
 21 24  1  0
 78 80  1  0
 42 41  1  0
 79 81  2  0
 80 82  2  0
 81 82  1  0
 42 43  1  0
 80 83  1  0
 22 25  1  0
 50 84  2  0
 43 44  1  0
 37 44  1  6
 85  3  1  0
 14 15  2  0
 43 46  2  0
 15 16  1  0
 40 47  1  0
 16 17  2  0
 47 48  1  0
 17 18  1  0
 48 49  1  0
 56 86  1  0
  8 10  2  0
 59 87  1  0
  8 11  2  0
 87 88  2  0
 87 85  1  0
 85 89  1  6
 81 90  1  0
 90  6  1  0
M  END
> <Source_Id>
C12016

> <Synonyms>
A47934

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
A47934

> <Canonical_Smiles>
N[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)C(NC2=O)c8cc(O)cc(Oc9cc1ccc9OS(=O)(=O)O)c8)c%10cc(Cl)c(O)c(c%10)c%11c(O)cc(O)cc%11[C@@H](NC7=O)C(=O)O)c4
O)c(Cl)c3

> <MMDid>
8900

> <Molecular_Formula>
C58H44Cl3N7O21S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1311.13766213

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
    7.1542   -3.9500    0.0000 C   0  0
    7.1542   -4.7750    0.0000 C   0  0
    7.8704   -5.1875    0.0000 C   0  0
    8.5824   -4.7750    0.0000 C   0  0
    8.5824   -3.9500    0.0000 C   0  0
    7.8704   -3.5375    0.0000 C   0  0
    0.8913   -5.1342    0.0000 N   0  0
    0.8913   -4.3066    0.0000 C   0  0
    1.6775   -5.3824    0.0000 C   0  0
    0.0637   -5.1376    0.0000 C   0  0
    0.0637   -4.3066    0.0000 C   0  0
    1.6740   -4.0549    0.0000 C   0  0
    2.1602   -4.7169    0.0000 C   0  0
    1.9361   -6.1686    0.0000 C   0  0
   -0.5329   -5.7204    0.0000 O   0  0
   -0.6570   -3.8928    0.0000 C   0  0
    1.8878   -3.2548    0.0000 C   0  0
    2.9878   -4.7169    0.0000 S   0  0
    2.7430   -6.3376    0.0000 O   0  0
    1.3844   -6.7824    0.0000 O   0  0
   -1.3742   -4.3031    0.0000 C   0  0
   -0.6639   -3.0617    0.0000 O   0  0
    3.6947   -5.1307    0.0000 C   0  0
    4.3844   -4.6859    0.0000 N   0  0
    3.9085   -5.9238    0.0000 S   0  0
    5.0189   -5.1997    0.0000 C   0  0
    4.7258   -5.9652    0.0000 C   0  0
    5.7292   -4.7824    0.0000 C   0  0
    5.7258   -3.9583    0.0000 O   0  0
    6.4461   -5.1907    0.0000 N   0  0
    7.8626   -2.7125    0.0000 C   0  0
    8.5731   -2.2932    0.0000 O   0  0
    7.1442   -2.3068    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 16 21  1  0
 16 22  1  0
 23 18  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  2  0
 10 11  1  0
 12 13  1  0
 26 27  1  0
  4  5  1  0
 28 30  1  0
 30  2  1  0
  5  6  2  0
  6 31  1  0
  6  1  1  0
 31 32  1  0
 31 33  2  0
  1  2  2  0
M  END
> <Source_Id>
C12017

> <Synonyms>
MK826

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MK826

> <Canonical_Smiles>
CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3NC(CS3)C(=O)Nc4cccc(c4)C(=O)O

> <MMDid>
8901

> <Molecular_Formula>
C21H23N3O7S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.097744

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
    6.1833  -11.1334    0.0000 C   0  0
    6.1833  -11.9584    0.0000 C   0  0
    6.8995  -12.3709    0.0000 C   0  0
    7.6115  -11.9584    0.0000 C   0  0
    7.6115  -11.1334    0.0000 N   0  3
    6.8995  -10.7209    0.0000 C   0  0
    1.3454  -12.3134    0.0000 N   0  0
    1.3454  -11.4858    0.0000 C   0  0
    2.1316  -12.5616    0.0000 C   0  0
    0.5178  -12.3168    0.0000 C   0  0
    0.5178  -11.4858    0.0000 C   0  0
    2.1281  -11.2341    0.0000 C   0  0
    2.6143  -11.8961    0.0000 C   0  0
    2.3902  -13.3478    0.0000 C   0  0
   -0.0788  -12.8996    0.0000 O   0  0
   -0.2029  -11.0720    0.0000 C   0  0
    2.3419  -10.4340    0.0000 C   0  0
    3.4419  -11.8961    0.0000 S   0  0
    3.1971  -13.5168    0.0000 O   0  0
    1.8385  -13.9616    0.0000 O   0  0
   -0.9201  -11.4823    0.0000 C   0  0
   -0.2098  -10.2409    0.0000 O   0  0
    4.1488  -12.3099    0.0000 C   0  0
    4.8385  -11.8651    0.0000 N   0  0
    4.3626  -13.1030    0.0000 S   0  0
    5.4730  -12.3789    0.0000 C   0  0
    5.1799  -13.1444    0.0000 C   0  0
    8.3263  -10.7214    0.0000 C   0  0
    9.0404  -11.1344    0.0000 C   0  0
    9.7552  -10.7225    0.0000 N   0  0
    9.0398  -11.9594    0.0000 O   0  0
  6  1  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 16 21  1  0
 16 22  1  0
 23 18  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26  2  1  0
 10 11  1  0
 12 13  1  0
 26 27  2  0
  2  3  2  0
  5 28  1  0
  3  4  1  0
 28 29  1  0
  4  5  2  0
 29 30  1  0
  5  6  1  0
 29 31  2  0
M  CHG  1   5   1
M  END
> <Source_Id>
C12018

> <Synonyms>
SM-17466

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SM-17466

> <Canonical_Smiles>
CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4cc[n+](CC(=O)N)cc4

> <MMDid>
8902

> <Molecular_Formula>
C20H21N4O5S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
461.095887

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    2.4371  -12.3134    0.0000 N   0  0
    2.4371  -11.4858    0.0000 C   0  0
    3.2233  -12.5616    0.0000 C   0  0
    1.6095  -12.3168    0.0000 C   0  0
    1.6095  -11.4858    0.0000 C   0  0
    3.2198  -11.2341    0.0000 C   0  0
    3.7060  -11.8961    0.0000 C   0  0
    3.4819  -13.3478    0.0000 C   0  0
    1.0129  -12.8996    0.0000 O   0  0
    0.8888  -11.0720    0.0000 C   0  0
    4.5336  -11.8961    0.0000 C   0  0
    4.2888  -13.5168    0.0000 O   0  0
    2.9302  -13.9616    0.0000 O   0  0
    0.1716  -11.4823    0.0000 C   0  0
    0.8819  -10.2409    0.0000 O   0  0
    4.9470  -12.6127    0.0000 C   0  0
    5.7746  -12.6127    0.0000 C   0  0
    6.1884  -11.8960    0.0000 C   0  0
    5.7746  -11.1793    0.0000 C   0  0
    4.9470  -11.1793    0.0000 C   0  0
    7.0125  -11.8958    0.0000 C   0  0
    7.4246  -12.6094    0.0000 C   0  0
    8.2487  -12.6093    0.0000 C   0  0
    8.6606  -11.8955    0.0000 C   0  0
    8.2485  -11.1819    0.0000 C   0  0
    7.4244  -11.1821    0.0000 C   0  0
  8 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  1  0
  4  5  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
  2  6  1  0
 18 21  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <Source_Id>
C12019

> <Synonyms>
2-(Biaryl)carbapenems

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(Biaryl)carbapenems

> <Canonical_Smiles>
CC(O)C1C2CC(=C(N2C1=O)C(=O)O)c3ccc(cc3)c4ccccc4

> <MMDid>
8903

> <Molecular_Formula>
C21H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.131409

$$$$

  SciTegic01210910582D

 55 59  0  0  1  0            999 V2000
   30.6260  -16.9027    0.0000 C   0  0  2  0  0  0
   29.4748  -16.2153    0.0000 O   0  0
   23.6186  -14.2258    0.0000 C   0  0
   25.8923  -14.2513    0.0000 C   0  0
   24.7884  -13.5660    0.0000 C   0  0  1  0  0  0
   23.6039  -15.5640    0.0000 C   0  0  1  0  0  0
   25.9157  -15.5893    0.0000 C   0  0  1  0  0  0
   27.1137  -17.6046    0.0000 C   0  0  2  0  0  0
   27.0628  -16.2697    0.0000 C   0  0  1  0  0  0
   23.5803  -18.2402    0.0000 C   0  0  1  0  0  0
   23.5786  -19.5734    0.0000 O   0  0
   24.7335  -20.2381    0.0000 C   0  0
   25.8833  -19.5763    0.0000 C   0  0  1  0  0  0
   25.8851  -18.2431    0.0000 C   0  0
   24.7319  -21.5765    0.0000 O   0  0
   22.5554  -13.4508    0.0000 O   0  0
   22.3328  -17.5601    0.0000 C   0  0  2  0  0  0
   22.3492  -16.2219    0.0000 C   0  0  2  0  0  0
   21.0367  -15.7950    0.0000 N   0  0
   20.2343  -16.8694    0.0000 C   0  0
   21.0103  -17.9558    0.0000 O   0  0
   18.8961  -16.8528    0.0000 O   0  0
   24.7397  -17.5570    0.0000 O   0  0
   24.8048  -12.2276    0.0000 C   0  0
   20.9958  -13.9002    0.0000 C   0  0
   21.8470  -18.8502    0.0000 C   0  0
   22.6576  -19.0347    0.0000 C   0  0
   22.6979  -20.3725    0.0000 C   0  0
   26.6746  -14.4540    0.0000 O   0  0
   26.6585  -13.1117    0.0000 C   0  0
   27.8105  -12.4251    0.0000 C   0  0
   28.9784  -13.0839    0.0000 C   0  0
   30.1301  -12.3974    0.0000 C   0  0
   31.2912  -13.0561    0.0000 C   0  0
   30.0888  -11.0593    0.0000 C   0  0
   31.3039  -10.3797    0.0000 N   0  0
   32.4017  -11.0316    0.0000 C   0  0
   32.4432  -12.3695    0.0000 C   0  0
   33.5989  -13.0699    0.0000 C   0  0
   34.8508  -12.4193    0.0000 C   0  0
   34.8817  -11.0814    0.0000 C   0  0
   33.6562  -10.3810    0.0000 C   0  0
   27.5588  -15.1719    0.0000 C   0  0
   27.0534  -20.2539    0.0000 C   0  0
   28.1996  -18.2984    0.0000 C   0  0
   30.6760  -18.2621    0.0000 O   0  0
   31.7661  -18.9549    0.0000 C   0  0  1  0  0  0
   33.0139  -18.2966    0.0000 C   0  0
   33.0363  -16.9373    0.0000 C   0  0  1  0  0  0
   31.8062  -16.2445    0.0000 C   0  0  1  0  0  0
   31.7311  -20.2885    0.0000 C   0  0
   34.1639  -16.2300    0.0000 N   0  0
   31.8264  -14.8848    0.0000 O   0  0
   35.3289  -16.8874    0.0000 C   0  0
   34.1504  -14.8841    0.0000 C   0  0
  3 16  2  0
 14  8  1  0
  8  9  1  0
  9  7  1  0
  5  3  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 17 21  1  1
  6 18  1  0
 20 22  2  0
 17 10  1  0
 14 23  2  0
  3  6  1  0
  9  2  1  6
  6 25  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  4  1  0
 21 20  1  0
 12 15  2  0
 17 26  1  6
  5 24  1  6
 10 27  1  1
  4  5  1  0
 27 28  1  0
  7 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
  1  2  1  1
 36 37  1  0
 37 38  2  0
 38 34  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 37 42  1  0
  7 43  1  1
 13 44  1  1
  8 45  1  1
  1 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 50  1  0
 47 51  1  1
 49 52  1  1
 50 53  1  6
 52 54  1  0
 52 55  1  0
M  END
> <Source_Id>
C12020

> <Synonyms>
Cethromycin
 ABT-773
 A-195773
 Abbott-195773

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cethromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4

> <MMDid>
8904

> <Molecular_Formula>
C42H59N3O10

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.420047

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   -1.1792   -0.6333    0.0000 C   0  0  2  0  0  0
   -0.4667   -0.2208    0.0000 C   0  0
    0.2458   -0.6292    0.0000 O   0  0
   -1.8941   -0.2217    0.0000 N   0  0
   -0.4685    0.6042    0.0000 O   0  0
    1.0708   -0.6292    0.0000 P   0  0
    1.8958   -0.6292    0.0000 O   0  0
    1.0667   -1.4542    0.0000 O   0  0
    1.0667    0.1958    0.0000 O   0  0
   -1.1833   -1.4583    0.0000 C   0  0
  2  3  1  0
  3  6  1  0
  1  2  1  0
  6  7  1  0
  1  4  1  0
  6  8  1  0
  6  9  2  0
  2  5  2  0
  1 10  1  1
M  END
> <Source_Id>
C12021

> <Synonyms>
Alanylphosphate
 D-Alanyl-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alanylphosphate

> <Canonical_Smiles>
C[C@@H](N)C(=O)OP(=O)(O)O

> <MMDid>
8905

> <Molecular_Formula>
C3H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.014011

$$$$

  SciTegic01210910582D

 16 15  0  0  1  0            999 V2000
   -1.7208   -2.7083    0.0000 N   0  0
   -1.0083   -3.1208    0.0000 C   0  0  1  0  0  0
   -0.2958   -2.7083    0.0000 P   0  0
    0.4167   -3.1208    0.0000 C   0  0
    1.1292   -2.7083    0.0000 C   0  0  1  0  0  0
    1.8417   -3.1208    0.0000 C   0  0
    2.5542   -2.7083    0.0000 O   0  0
   -1.0083   -3.9458    0.0000 C   0  0
    1.1292   -1.8833    0.0000 C   0  0
    1.8417   -3.9458    0.0000 O   0  0
   -0.3042   -1.0583    0.0000 P   0  0
    0.5208   -1.0583    0.0000 O   0  0
   -1.1292   -1.0542    0.0000 O   0  0
   -0.3000   -1.8833    0.0000 O   0  0
   -0.3000   -3.5333    0.0000 O   0  0
   -0.3083   -0.2333    0.0000 O   0  0
  5  9  1  6
  4  5  1  0
  6 10  2  0
  2  3  1  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
 14 11  1  0
  3 14  1  0
  3  4  1  0
  3 15  2  0
  2  8  1  1
 11 16  1  0
M  END
> <Source_Id>
C12022

> <Synonyms>
Phosphophosphinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phosphophosphinate

> <Canonical_Smiles>
C[C@@H](N)P(=O)(C[C@H](C)C(=O)O)OP(=O)(O)O

> <MMDid>
8906

> <Molecular_Formula>
C6H15NO7P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.032378

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
    4.6861   -8.5156    0.0000 C   0  0
    3.3500   -8.5208    0.0000 C   0  0
    4.0184   -9.0046    0.0000 N   0  0
    4.4267   -7.7299    0.0000 C   0  0
    3.6016   -7.7351    0.0000 C   0  0
    2.6339   -8.9365    0.0000 C   0  0
    1.9195   -8.5240    0.0000 C   0  0
    0.5833   -8.5292    0.0000 C   0  0
    1.2518   -9.0129    0.0000 N   0  0
    1.6600   -7.7382    0.0000 C   0  0
    0.8350   -7.7435    0.0000 C   0  0
   -0.9083   -9.0125    0.0000 N   0  0
   -0.2390   -8.5300    0.0000 C   0  0
   -0.4958   -7.7417    0.0000 C   0  0
   -1.3208   -7.7417    0.0000 C   0  0
   -1.5776   -8.5300    0.0000 C   0  0
    5.3958   -8.9208    0.0000 C   0  0
    6.1083   -8.5083    0.0000 C   0  0
    6.8208   -8.9167    0.0000 C   0  0
    7.5333   -8.5042    0.0000 C   0  0
    8.2458   -8.9125    0.0000 C   0  0
    8.9583   -8.5000    0.0000 C   0  0
    9.6708   -8.9083    0.0000 C   0  0
   10.3833   -8.4958    0.0000 C   0  0
   11.0958   -8.9042    0.0000 C   0  0
   11.8083   -8.4917    0.0000 C   0  0
   12.5233   -8.9033    0.0000 C   0  0
    2.1412   -7.0681    0.0000 O   0  0
    2.1333   -6.2417    0.0000 C   0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 12  1  0
 13  8  1  0
  2  6  1  0
  4  5  1  0
  1 17  1  0
  5  2  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  7  1  0
 19 20  1  0
  7 10  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
 11  8  1  0
 22 23  1  0
 15 16  2  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
  6  7  2  0
 26 27  1  0
  3  1  1  0
 10 28  1  0
  1  4  2  0
 28 29  1  0
M  END
> <Source_Id>
C12023

> <Synonyms>
Undecylprodigiosin
 2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5- undecyl-1H-pyrrole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecylprodigiosin

> <Canonical_Smiles>
CCCCCCCCCCCc1ccc(\C=C/2\N=C(C=C2OC)c3ccc[nH]3)[nH]1

> <MMDid>
8907

> <Molecular_Formula>
C25H35N3O

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.278012

$$$$

  SciTegic01210910582D

107113  0  0  1  0            999 V2000
   19.8667  -17.0084    0.0000 C   0  0
   20.5792  -17.4209    0.0000 C   0  0  1  0  0  0
   21.2917  -17.0084    0.0000 N   0  0
   22.7167  -17.0084    0.0000 C   0  0  2  0  0  0
   23.4292  -17.4209    0.0000 N   0  0
   17.5584  -12.2459    0.0000 C   0  0  2  0  0  0
   18.2709  -11.8334    0.0000 C   0  0
   18.9834  -12.2417    0.0000 N   0  0
   19.6959  -11.8292    0.0000 C   0  0  2  0  0  0
   20.4084  -12.2376    0.0000 C   0  0
   21.1209  -11.8251    0.0000 N   0  0
   21.8334  -12.2334    0.0000 C   0  0  2  0  0  0
   22.5459  -11.8209    0.0000 C   0  0
   18.2691  -11.0084    0.0000 O   0  0
   22.5441  -10.9959    0.0000 O   0  0
   23.2610  -12.2322    0.0000 N   0  0
   17.5594  -13.0709    0.0000 N   0  0
   16.8454  -13.4843    0.0000 C   0  0
   16.8375  -14.3084    0.0000 C   0  0  2  0  0  0
   17.5480  -14.7277    0.0000 C   0  0
   16.1192  -14.7141    0.0000 N   0  0
   17.5402  -15.5526    0.0000 O   0  0
   18.2664  -14.3220    0.0000 C   0  0
   18.2507  -15.9719    0.0000 C   0  0
   18.2459  -16.7959    0.0000 C   0  0  1  0  0  0
   18.9683  -15.5649    0.0000 O   0  0
   15.4084  -14.2959    0.0000 C   0  0
   14.6917  -14.7001    0.0000 C   0  0  1  0  0  0
   13.9834  -14.2834    0.0000 N   0  0
   13.2667  -14.6876    0.0000 C   0  0
   11.1334  -14.2584    0.0000 C   0  0
   10.4167  -14.6626    0.0000 C   0  0
    9.7084  -14.2459    0.0000 C   0  0
   15.4159  -13.4709    0.0000 O   0  0
   14.6842  -15.5250    0.0000 C   0  0
   13.9660  -15.9310    0.0000 O   0  0
   13.2592  -15.5125    0.0000 O   0  0
   11.8417  -14.6751    0.0000 C   0  0
   12.5584  -14.2709    0.0000 C   0  0
   11.8458  -13.8541    0.0000 O   0  0
   24.0834  -12.2292    0.0000 C   0  0  1  0  0  0
   19.0417  -17.0084    0.0000 N   0  0
   20.0807  -16.2116    0.0000 O   0  0
   20.5750  -18.2459    0.0000 C   0  0
   19.8585  -18.6548    0.0000 C   0  0
   21.2874  -18.6620    0.0000 C   0  0
   21.2792  -19.4834    0.0000 C   0  0
   20.5606  -19.8887    0.0000 O   0  0
   21.9895  -19.9030    0.0000 O   0  0
   22.0042  -18.2459    0.0000 O   0  0
   22.7167  -16.1834    0.0000 C   0  0  1  0  0  0
   22.0022  -15.7709    0.0000 C   0  0
   24.1442  -17.0093    0.0000 C   0  0
   24.1375  -16.1834    0.0000 C   0  0
   24.6667  -12.8126    0.0000 C   0  0
   24.0792  -13.3959    0.0000 N   0  0
   24.0750  -14.2209    0.0000 C   0  0  2  0  0  0
   24.7459  -14.7584    0.0000 C   0  0
   24.7417  -15.5834    0.0000 N   0  0
   24.3977  -11.4665    0.0000 C   0  0
   25.4917  -12.8126    0.0000 O   0  0
   25.4905  -14.4032    0.0000 O   0  0
   24.8600  -17.4193    0.0000 O   0  0
   17.4459  -17.0084    0.0000 C   0  0
   17.9166  -18.5178    0.0000 C   0  0
   17.4399  -17.8373    0.0000 C   0  0
   17.4200  -19.1798    0.0000 N   0  0
   16.1326  -13.0688    0.0000 O   0  0
   20.4102  -13.0626    0.0000 O   0  0
   21.8352  -13.0584    0.0000 C   0  0
   23.3304  -14.5761    0.0000 C   0  0
   22.7417  -13.9876    0.0000 C   0  0
   21.9448  -14.2012    0.0000 O   0  0
   22.9551  -13.1906    0.0000 O   0  0
   16.6356  -18.9114    0.0000 C   0  0
   16.6500  -18.0857    0.0000 C   0  0
   15.9421  -17.6604    0.0000 C   0  0
   15.2199  -18.0608    0.0000 C   0  0
   15.2055  -18.8864    0.0000 C   0  0
   15.9133  -19.3117    0.0000 C   0  0
   25.2115  -11.3599    0.0000 C   0  0
   25.5258  -10.5971    0.0000 C   0  0
   25.0224   -9.9435    0.0000 C   0  0
   24.2047  -10.0527    0.0000 C   0  0
   23.8903  -10.8154    0.0000 C   0  0
   25.3368   -9.1807    0.0000 O   0  0
   21.2459  -13.6376    0.0000 C   0  0
   20.4209  -13.6334    0.0000 O   0  0
   21.2417  -14.4626    0.0000 O   0  0
   22.0022  -14.9459    0.0000 O   0  0
   21.2878  -16.1834    0.0000 N   0  0
   19.6941  -11.0042    0.0000 C   0  0
   20.4076  -10.5902    0.0000 C   0  0
   21.1230  -11.0011    0.0000 O   0  0
   20.4058   -9.7652    0.0000 O   0  0
   17.3292  -10.3417    0.0000 C   0  0
   16.8469   -9.6652    0.0000 N   0  0
   16.8380  -11.0078    0.0000 C   0  0
   16.8434  -11.8343    0.0000 C   0  0
   16.0514  -10.7458    0.0000 C   0  0
   16.0598   -9.9213    0.0000 C   0  0
   15.3499   -9.5017    0.0000 C   0  0
   14.6316   -9.9068    0.0000 C   0  0
   14.6232  -10.7314    0.0000 C   0  0
   15.3332  -11.1509    0.0000 C   0  0
   22.0000  -17.4167    0.0000 C   0  0
   23.4312  -15.7709    0.0000 O   0  0
 13 15  2  0
 41 55  1  0
 28 29  1  0
 55 56  1  0
 56 57  1  0
 29 30  1  0
 57 58  1  0
 30 39  1  0
 58 59  1  0
 54 59  1  0
 13 16  1  0
 41 60  1  6
 38 31  1  0
 55 61  2  0
  8  9  1  0
 58 62  2  0
 31 32  1  0
 53 63  2  0
  6 17  1  0
 25 64  1  1
 32 33  1  0
  4  5  1  0
 27 34  2  0
 65 66  2  0
 67 65  1  0
 76 66  1  0
 75 67  1  0
 64 66  1  0
 17 18  1  0
 18 68  2  0
 28 35  1  6
 10 69  2  0
  9 10  1  0
 12 70  1  6
 35 36  1  0
 57 71  1  6
  2  3  1  0
 71 72  1  0
 30 37  2  0
 72 73  2  0
 19 20  1  0
 72 74  1  0
 10 11  1  0
 19 21  1  0
 38 39  1  0
 38 40  1  0
 40 39  1  0
  3106  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 75  1  0
 16 41  1  0
 20 22  1  0
 25 42  1  0
 42  1  1  0
 11 12  1  0
 60 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 60  1  0
  1 43  2  0
 83 86  1  0
 20 23  1  0
 70 87  1  0
  2 44  1  1
 87 88  2  0
  6  7  1  0
 87 89  1  0
 44 45  1  0
 52 90  2  0
 22 24  1  0
 52 91  1  0
 44 46  1  0
 12 13  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 24 25  1  0
 93 95  1  0
  9 92  1  1
 47 48  1  0
  1  2  1  0
 47 49  2  0
 96 97  1  0
 98 96  2  0
101 97  1  0
100 98  1  0
 24 26  2  0
 99 98  1  0
106 50  2  0
  7 14  2  0
  4 51  1  0
 21 27  1  0
 51 52  1  0
  7  8  1  0
100101  2  0
101102  1  0
102103  2  0
103104  1  0
104105  2  0
105100  1  0
  6 99  1  6
 19 18  1  6
  5 53  1  0
  4106  1  1
 27 28  1  0
 51107  1  1
 53 54  1  0
M  END
> <Source_Id>
C12024

> <Synonyms>
Calcium-dependent antibiotic
 CDA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcium-dependent antibiotic

> <Canonical_Smiles>
CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]2C(C)OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc5c[nH]c6ccc
cc56)NC2=O)c7ccc(O)cc7)[C@H](O)C(=O)N)C(C)CC(=O)O

> <MMDid>
8908

> <Molecular_Formula>
C67H80N14O26

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
14

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1496.536826

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    7.2417   -7.7250    0.0000 C   0  0
    7.9542   -8.1333    0.0000 C   0  0
    8.6667   -7.7208    0.0000 C   0  0
    9.3792   -8.1292    0.0000 C   0  0
   10.0917   -7.7167    0.0000 C   0  0
   10.8042   -8.1250    0.0000 C   0  0
   11.5167   -7.7125    0.0000 C   0  0
   12.2292   -8.1208    0.0000 C   0  0
    7.2399   -6.9000    0.0000 O   0  0
    8.6649   -6.8958    0.0000 O   0  0
    9.3810   -8.9542    0.0000 N   0  0
   12.9423   -7.7061    0.0000 C   0  0
   12.2318   -8.9458    0.0000 N   0  0
   12.9397   -6.8811    0.0000 O   0  0
   13.6581   -8.1163    0.0000 O   0  0
    6.5283   -8.1394    0.0000 O   0  0
  1  9  2  0
  4  5  1  0
  3 10  1  0
  2  3  1  0
  4 11  1  0
  5  6  1  0
  8 12  1  0
  1  2  1  0
  8 13  1  0
  6  7  1  0
 12 14  2  0
  3  4  1  0
 12 15  1  0
  7  8  1  0
  1 16  1  0
M  END
> <Source_Id>
C12025

> <Synonyms>
2,6-Diamino-7-hydroxy-azelaic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Diamino-7-hydroxy-azelaic acid

> <Canonical_Smiles>
NC(CCCC(N)C(=O)O)C(O)CC(=O)O

> <MMDid>
8909

> <Molecular_Formula>
C9H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.121573

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   16.9460  -16.0019    0.0000 C   0  0  2  0  0  0
   16.1983  -15.5686    0.0000 C   0  0
   17.6939  -15.5686    0.0000 C   0  0
   16.1983  -14.7061    0.0000 O   0  0
   15.4463  -16.0019    0.0000 O   0  0
   16.9502  -16.8686    0.0000 N   0  0
   17.6973  -14.7836    0.0000 C   0  0
   18.3643  -15.9688    0.0000 C   0  0
   18.3781  -14.3945    0.0000 C   0  0
   19.0736  -15.6487    0.0000 C   0  0
   19.0598  -14.7974    0.0000 C   0  0
   18.3849  -13.6065    0.0000 O   0  0
   19.8033  -16.1119    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  1  3  1  0
  3  7  1  0
  3  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  2  0
  1  6  1  6
  9 12  1  0
  1  2  1  0
 10 13  1  0
M  END
> <Source_Id>
C12026

> <Synonyms>
3,5-Dihydroxy-phenylglycine
 L-3,5-Dihydroxyphenylglycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dihydroxy-phenylglycine

> <Canonical_Smiles>
N[C@H](C(=O)O)c1cc(O)cc(O)c1

> <MMDid>
8910

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   22.5584  -14.7625    0.0000 C   0  0
   21.7292  -14.7625    0.0000 C   0  0
   22.1458  -14.0417    0.0000 O   0  0
   21.0125  -15.1708    0.0000 C   0  0
   20.2959  -14.7583    0.0000 C   0  0
   19.5792  -15.1666    0.0000 C   0  0
   18.8625  -14.7541    0.0000 C   0  0
   18.1459  -15.1625    0.0000 C   0  0
   17.4292  -14.7500    0.0000 C   0  0
   16.7125  -15.1583    0.0000 C   0  0  1  0  0  0
   16.0000  -14.7458    0.0000 C   0  0
   15.2834  -15.1541    0.0000 O   0  0
   16.0018  -13.9167    0.0000 O   0  0
   16.7107  -15.9875    0.0000 N   0  0
   21.0107  -16.0000    0.0000 O   0  0
  7  8  1  0
  2  4  1  0
  8  9  1  0
  1  2  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  1  3  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
  3  2  1  0
 10 14  1  6
  6  7  1  0
  4 15  2  0
M  END
> <Source_Id>
C12027

> <Synonyms>
2-Amino-9,10-epoxy-8-oxodecanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-9,10-epoxy-8-oxodecanoic acid

> <Canonical_Smiles>
N[C@@H](CCCCCC(=O)C1CO1)C(=O)O

> <MMDid>
8911

> <Molecular_Formula>
C10H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.115759

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   14.3792   -9.8000    0.0000 C   0  0
   13.6626   -9.3875    0.0000 C   0  0
   12.9459   -9.7958    0.0000 C   0  0
   12.2292   -9.3833    0.0000 C   0  0
   11.5126   -9.7917    0.0000 C   0  0  2  0  0  0
   10.7959   -9.3792    0.0000 C   0  0  2  0  0  0
   10.0792   -9.7875    0.0000 C   0  0  1  0  0  0
    9.3667   -9.3750    0.0000 C   0  0
    8.6501   -9.7833    0.0000 O   0  0
    9.3685   -8.5459    0.0000 O   0  0
   10.0774  -10.6167    0.0000 N   0  0
   10.7977   -8.5542    0.0000 O   0  0
   11.5108  -10.6167    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  8  9  1  0
  2  3  2  0
  8 10  2  0
  7 11  1  6
  3  4  1  0
  6 12  1  6
  4  5  1  0
  5 13  1  1
M  END
> <Source_Id>
C12029

> <Synonyms>
(E)-2-Butenyl-4-methyl-threonine
 2-Butenyl-4-methylthreonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-2-Butenyl-4-methyl-threonine

> <Canonical_Smiles>
C\C=C\C[C@@H](C)[C@@H](O)[C@H](N)C(=O)O

> <MMDid>
8912

> <Molecular_Formula>
C9H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.120844

$$$$

  SciTegic01210910582D

 49 53  0  0  1  0            999 V2000
    7.4513  -11.6506    0.0000 N   0  0
    8.1030  -11.2748    0.0000 C   0  0
    8.7513  -11.6506    0.0000 C   0  0
    8.1030  -10.5265    0.0000 O   0  0
    8.7547  -12.4023    0.0000 C   0  0
    9.3961  -11.2782    0.0000 C   0  0
    9.3995  -12.7782    0.0000 C   0  0
   10.0478  -11.6472    0.0000 C   0  0
   10.0513  -12.3989    0.0000 C   0  0
    9.3995  -13.5299    0.0000 C   0  0
   10.6995  -12.7713    0.0000 O   0  0
   10.0513  -13.9058    0.0000 C   0  0
   10.0513  -14.6541    0.0000 C   0  0
   10.6995  -15.0299    0.0000 C   0  0
    9.3995  -15.0299    0.0000 C   0  0
    6.8000  -11.2741    0.0000 C   0  0
    1.2950  -14.3120    0.0000 C   0  0
    1.5518  -13.5279    0.0000 C   0  0
    0.8825  -13.0412    0.0000 N   0  0
    0.2133  -13.5279    0.0000 C   0  0
    0.4700  -14.3120    0.0000 C   0  0
    5.4724  -10.5121    0.0000 C   0  0
    5.4724  -11.2707    0.0000 C   0  0
    4.8172  -10.1362    0.0000 C   0  0
    6.1310  -10.1259    0.0000 O   0  0
    6.1345  -11.6500    0.0000 C   0  0
    4.8172  -11.6534    0.0000 C   0  0
    4.1655  -10.5121    0.0000 C   0  0
    6.7931  -10.5052    0.0000 C   0  0
    6.1345  -12.4017    0.0000 O   0  0
    4.1655  -11.2707    0.0000 C   0  0
    3.5172  -10.1397    0.0000 O   0  0
    7.4414  -10.1293    0.0000 O   0  0
    2.8690  -10.5155    0.0000 C   0  0  1  0  0  0
    2.8690  -11.2741    0.0000 C   0  0  1  0  0  0
    2.2103  -10.1397    0.0000 O   0  0
    2.2103  -11.6569    0.0000 C   0  0  1  0  0  0
    3.5207  -11.6466    0.0000 O   0  0
    1.5621  -10.5155    0.0000 C   0  0
    1.5621  -11.2741    0.0000 C   0  0  2  0  0  0
    2.2103  -12.4086    0.0000 O   0  0
    1.1138   -9.7362    0.0000 C   0  0
    0.7862  -10.6672    0.0000 C   0  0
    0.9103  -11.6466    0.0000 O   0  0
    0.1448  -11.6500    0.0000 C   0  0
    4.8163   -9.3808    0.0000 Cl  0  0
    2.2041  -13.1583    0.0000 C   0  0
    2.8504  -13.5385    0.0000 O   0  0
   -0.5717  -13.2740    0.0000 C   0  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  8  9  2  0
  1 16  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  5  7  2  0
  6  8  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 16  2  0
 26 30  1  0
 27 31  2  0
 28 32  1  0
 29 33  2  0
 34 32  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  6
 36 39  1  0
 37 40  1  0
 37 41  1  6
 39 42  1  0
 39 43  1  0
 40 44  1  1
 44 45  1  0
 28 31  1  0
 29 16  1  0
 39 40  1  0
  7  9  1  0
 24 46  1  0
  7 10  1  0
 41 47  1  0
 47 18  1  0
  9 11  1  0
 47 48  2  0
 10 12  1  0
 20 49  1  0
M  END
> <Source_Id>
C12032

> <Synonyms>
Clorobiocin
 Chlorobiocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clorobiocin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C)C

> <MMDid>
8913

> <Molecular_Formula>
C35H37ClN2O11

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.20859071

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   19.4227  -15.7892    0.0000 C   0  0
   20.1400  -16.1996    0.0000 N   0  0
   18.7055  -16.1996    0.0000 C   0  0
   19.4227  -14.9582    0.0000 C   0  0
   17.9848  -15.7892    0.0000 C   0  0
   18.7055  -14.5410    0.0000 C   0  0
   17.9883  -14.9651    0.0000 C   0  0
   17.2710  -14.5479    0.0000 C   0  0
   16.5538  -14.9651    0.0000 C   0  0  1  0  0  0
   15.8331  -14.5479    0.0000 C   0  0
   16.5538  -15.7927    0.0000 N   0  0
   15.1193  -14.9651    0.0000 O   0  0
   15.8331  -13.7168    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
 10 12  1  0
 10 13  2  0
  6  7  1  0
M  END
> <Source_Id>
C12033

> <Synonyms>
p-Aminophenylalanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Aminophenylalanine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(N)cc1)C(=O)O

> <MMDid>
8914

> <Molecular_Formula>
C9H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.089878

$$$$

  SciTegic01210910582D

125137  0  0  1  0            999 V2000
    3.7677  -12.7021    0.0000 C   0  0
    3.2280  -13.0092    0.0000 C   0  0
    4.3039  -13.0122    0.0000 C   0  0
    3.7681  -12.0814    0.0000 O   0  0
    3.2277  -13.6334    0.0000 C   0  0
    2.6953  -12.6991    0.0000 O   0  0
    4.3036  -13.6329    0.0000 C   0  0
    4.8470  -12.7120    0.0000 O   0  0
    4.2799  -11.2638    0.0000 C   0  0  1  0  0  0
    3.7672  -13.9469    0.0000 C   0  0
    2.1521  -13.0062    0.0000 C   0  0
    5.3866  -13.0221    0.0000 C   0  0
    4.2836  -10.6397    0.0000 C   0  0  2  0  0  0
    4.8193  -11.5773    0.0000 O   0  0
    3.7807  -14.5780    0.0000 C   0  0  2  0  0  0
    2.1484  -13.6269    0.0000 C   0  0
    1.6160  -12.6961    0.0000 C   0  0
    5.9263  -12.7185    0.0000 C   0  0
    5.3863  -13.6463    0.0000 C   0  0
    3.5710   -9.8629    0.0000 O   0  0
    4.8200  -10.3256    0.0000 C   0  0  2  0  0  0
    5.3626  -11.2633    0.0000 C   0  0  1  0  0  0
    3.2443  -14.8886    0.0000 C   0  0
    4.3132  -14.8916    0.0000 N   0  0
    1.6086  -13.9375    0.0000 C   0  0
    2.6879  -13.9474    0.0000 Cl  0  0
    1.0797  -12.9998    0.0000 C   0  0
    6.4625  -13.0252    0.0000 C   0  0
    5.9335  -12.0978    0.0000 Cl  0  0
    5.9257  -13.9599    0.0000 C   0  0
    4.3283   -8.9433    0.0000 C   0  0  1  0  0  0
    5.3630  -10.6357    0.0000 C   0  0  1  0  0  0
    4.8271   -9.7084    0.0000 O   0  0
    5.9021  -11.5838    0.0000 C   0  0
    2.7048  -14.5716    0.0000 N   0  0
    3.2440  -15.5093    0.0000 O   0  0
    4.8531  -14.5811    0.0000 C   0  0
    1.0760  -13.6205    0.0000 C   0  0
    6.4621  -13.6459    0.0000 C   0  0
    4.3320   -8.3192    0.0000 C   0  0
    4.8643   -9.2534    0.0000 O   0  0
    5.9062  -10.3356    0.0000 O   0  0
    6.5228  -11.5910    0.0000 O   0  0
    2.1684  -14.8822    0.0000 C   0  0  2  0  0  0
    5.3891  -14.8946    0.0000 C   0  0  1  0  0  0
    4.8602  -13.9604    0.0000 O   0  0
    0.5396  -13.9345    0.0000 C   0  0  2  0  0  0
    7.0016  -13.9663    0.0000 C   0  0  2  0  0  0
    4.8718   -8.0155    0.0000 C   0  0  2  0  0  0
    5.4041   -8.9498    0.0000 C   0  0  2  0  0  0
    2.1613  -15.5028    0.0000 C   0  0
    1.6324  -14.5687    0.0000 C   0  0
    5.9289  -14.5840    0.0000 N   0  0
    4.8494  -15.2051    0.0000 C   0  0
    0.5394  -14.5586    0.0000 C   0  0  2  0  0  0
    0.0036  -13.6175    0.0000 O   0  0
    7.0013  -14.5870    0.0000 C   0  0  2  0  0  0
    7.5449  -13.6593    0.0000 O   0  0
    5.4078   -8.3257    0.0000 C   0  0  2  0  0  0
    4.4399   -7.5750    0.0000 C   0  0
    5.3192   -7.5802    0.0000 N   0  0
    5.9436   -9.2599    0.0000 C   0  0
    1.6215  -15.8100    0.0000 C   0  0
    2.7008  -15.8165    0.0000 C   0  0
    1.0926  -14.8792    0.0000 N   0  0
    1.1832  -14.1555    0.0000 O   0  0
    6.4615  -14.8976    0.0000 C   0  0
    4.8490  -15.8259    0.0000 C   0  0
   -0.0005  -14.8692    0.0000 C   0  0
    7.5408  -14.9006    0.0000 N   0  0
    5.9510   -8.0220    0.0000 O   0  0
    1.6177  -16.4341    0.0000 C   0  0
    2.6970  -16.4372    0.0000 C   0  0
    6.4613  -15.5183    0.0000 O   0  0
    5.3886  -16.1395    0.0000 N   0  0
    4.3093  -16.1364    0.0000 O   0  0
   -0.0007  -15.4899    0.0000 N   0  0
   -0.5365  -14.5521    0.0000 O   0  0
    8.0807  -14.5969    0.0000 C   0  0
    1.0746  -16.7343    0.0000 C   0  0
    2.1573  -16.7477    0.0000 C   0  0
    0.5388  -15.8035    0.0000 C   0  0  2  0  0  0
    8.6167  -14.9105    0.0000 C   0  0  1  0  0  0
    8.0878  -13.9763    0.0000 O   0  0
    0.5385  -16.4242    0.0000 C   0  0
    1.0743  -17.3585    0.0000 C   0  0
    2.1570  -17.3718    0.0000 O   0  0
   -0.5062  -16.3938    0.0000 C   0  0
    8.6164  -15.5312    0.0000 C   0  0
    9.1599  -14.6069    0.0000 N   0  0
   -0.0013  -16.7348    0.0000 C   0  0
    0.5379  -17.6690    0.0000 C   0  0
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   -1.1268  -16.3900    0.0000 O   0  0
   -0.5065  -17.0145    0.0000 O   0  0
    8.0801  -15.8418    0.0000 C   0  0
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   -0.0016  -17.3589    0.0000 C   0  0
    7.3250  -15.8235    0.0000 C   0  0
    8.0798  -16.4625    0.0000 C   0  0
   -0.5379  -17.6729    0.0000 O   0  0
   -0.0001  -12.9895    0.0000 C   0  0  2  0  0  0
    0.5418  -12.6723    0.0000 O   0  0
    0.5381  -12.0444    0.0000 C   0  0  2  0  0  0
   -0.0076  -11.7336    0.0000 C   0  0  1  0  0  0
   -0.5496  -12.0508    0.0000 C   0  0  1  0  0  0
   -0.5458  -12.6788    0.0000 C   0  0
    1.0800  -11.7272    0.0000 C   0  0
   -0.0113  -11.1057    0.0000 O   0  0
   -1.1018  -12.3600    0.0000 C   0  0
   -0.9945  -11.6021    0.0000 N   0  0
    5.4804   -6.9757    0.0000 C   0  0
    6.1053   -6.9789    0.0000 C   0  0
    6.4150   -7.5218    0.0000 C   0  0
    6.4207   -6.4393    0.0000 C   0  0
    7.0457   -6.4425    0.0000 C   0  0
    7.3553   -6.9854    0.0000 C   0  0
    7.9803   -6.9887    0.0000 C   0  0
    7.0400   -7.5251    0.0000 C   0  0
    8.2900   -7.5316    0.0000 C   0  0
    8.2956   -6.4491    0.0000 C   0  0
    8.9206   -6.4523    0.0000 C   0  0
    9.2303   -6.9952    0.0000 C   0  0
    8.9150   -7.5348    0.0000 C   0  0
    9.8553   -6.9985    0.0000 Cl  0  0
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  1  3  2  0
  1  4  1  0
  2  5  2  0
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102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107102  1  0
  3  7  1  0
104108  1  6
  3  8  1  0
105109  1  1
  9  4  1  1
106110  1  1
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106111  1  6
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 61112  1  0
  8 12  1  0
112113  1  0
  9 13  1  0
113114  2  0
  9 14  1  0
113115  1  0
 10 15  1  0
115116  2  0
114119  1  0
 11 16  1  0
116117  1  0
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117118  1  0
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117119  2  0
 12 19  2  0
118120  2  0
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122123  1  0
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120124  1  0
 15 24  1  1
123125  1  0
M  END
> <Source_Id>
C12034
DB04911

> <Synonyms>
Chlorobiphenyl-chloroeremomycin
 LY333328
 Oritavancin
Oritavancin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorobiphenyl-chloroeremomycin

> <Canonical_Smiles>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@@H]
(NC7=O)C(=O)O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)(NCc%12ccc(cc%12)c%13ccc(Cl)cc%13)[C@@H](O)[C@H](C)O%11)c(Cl)c2

> <MMDid>
8915

> <Molecular_Formula>
C86H97Cl3N10O26

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
10

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1790.56411313

$$$$

  SciTegic01210910582D

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   -0.5641  -17.6731    0.0000 O   0  0
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 96102  1  1
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 99105  1  0
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103110  1  0
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 31 34  2  0
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106112  1  0
  1 44  1  1
M  END
> <Source_Id>
C12035

> <Synonyms>
Chlorobiphenyl-vancomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorobiphenyl-vancomycin

> <Canonical_Smiles>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)[C
@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(NCc%11ccc(cc%11)c%12ccc(Cl)cc%12)[C@H](O)[C@H](C)O%10)c(Cl)c2

> <MMDid>
8916

> <Molecular_Formula>
C79H84Cl3N9O24

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1647.46948413

$$$$

  SciTegic01210910582D

106117  0  0  1  0            999 V2000
    4.3120   -8.8988    0.0000 C   0  0  1  0  0  0
    4.3264   -8.2749    0.0000 C   0  0
    4.8427   -9.2180    0.0000 O   0  0
    4.8712   -7.9804    0.0000 C   0  0  2  0  0  0
    5.3875   -8.9236    0.0000 C   0  0  2  0  0  0
    5.4019   -8.2996    0.0000 C   0  0  1  0  0  0
    4.4469   -7.5326    0.0000 C   0  0
    5.3259   -7.5528    0.0000 N   0  0
    5.9217   -9.2428    0.0000 C   0  0
    5.9502   -8.0052    0.0000 O   0  0
    5.4974   -6.9510    0.0000 C   0  0
    6.1222   -6.9649    0.0000 C   0  0
    6.4226   -7.5130    0.0000 C   0  0
    6.4467   -6.4307    0.0000 C   0  0
    7.0715   -6.4446    0.0000 C   0  0
    7.3719   -6.9927    0.0000 C   0  0
    7.9968   -7.0066    0.0000 C   0  0
    7.0475   -7.5269    0.0000 C   0  0
    8.2972   -7.5546    0.0000 C   0  0
    8.3212   -6.4724    0.0000 C   0  0
    8.9460   -6.4863    0.0000 C   0  0
    9.2465   -7.0343    0.0000 C   0  0
    8.9220   -7.5685    0.0000 C   0  0
    9.8713   -7.0482    0.0000 Cl  0  0
    3.7665  -12.7248    0.0000 C   0  0
    3.2257  -13.0300    0.0000 C   0  0
    4.3016  -13.0367    0.0000 C   0  0
    3.7689  -12.1041    0.0000 O   0  0
    3.2233  -13.6542    0.0000 C   0  0
    2.6941  -12.7182    0.0000 O   0  0
    4.2992  -13.6574    0.0000 C   0  0
    4.8457  -12.7382    0.0000 O   0  0
    4.2834  -11.2881    0.0000 C   0  0  1  0  0  0
    3.7617  -13.9696    0.0000 C   0  0
    2.1498  -13.0235    0.0000 C   0  0
    5.3842  -13.0502    0.0000 C   0  0
    4.2892  -10.6641    0.0000 C   0  0  2  0  0  0
    4.8218  -11.6035    0.0000 O   0  0
    3.7732  -14.6007    0.0000 C   0  0  2  0  0  0
    2.1440  -13.6442    0.0000 C   0  0
    1.6148  -12.7116    0.0000 C   0  0
    5.9249  -12.7483    0.0000 C   0  0
    5.3819  -13.6744    0.0000 C   0  0
    3.5597   -9.8012    0.0000 O   0  0
    4.8267  -10.3518    0.0000 C   0  0  2  0  0  0
    5.3661  -11.2913    0.0000 C   0  0  1  0  0  0
    3.2358  -14.9095    0.0000 C   0  0
    4.3046  -14.9161    0.0000 N   0  0
    1.6032  -13.9529    0.0000 C   0  0
    2.6824  -13.9664    0.0000 Cl  0  0
    1.0775  -13.0135    0.0000 C   0  0
    6.4601  -13.0568    0.0000 C   0  0
    5.9342  -12.1277    0.0000 Cl  0  0
    5.9203  -13.9897    0.0000 C   0  0
    5.3686  -10.6637    0.0000 C   0  0  1  0  0  0
    4.8358   -9.7346    0.0000 O   0  0
    5.9045  -11.6136    0.0000 C   0  0
    2.6973  -14.5907    0.0000 N   0  0
    3.2334  -15.5302    0.0000 O   0  0
    4.8455  -14.6073    0.0000 C   0  0
    1.0717  -13.6342    0.0000 C   0  0
    6.4577  -13.6775    0.0000 C   0  0
    5.9128  -10.3654    0.0000 O   0  0
    6.5252  -11.6229    0.0000 O   0  0
    2.1599  -14.8995    0.0000 C   0  0  2  0  0  0
    5.3805  -14.9226    0.0000 C   0  0  1  0  0  0
    4.8547  -13.9867    0.0000 O   0  0
    0.5342  -13.9464    0.0000 C   0  0  2  0  0  0
    6.9961  -13.9998    0.0000 C   0  0  2  0  0  0
    2.1507  -15.5201    0.0000 C   0  0
    1.6249  -14.5842    0.0000 C   0  0
    5.9213  -14.6139    0.0000 N   0  0
    4.8397  -15.2314    0.0000 C   0  0
    0.5319  -14.5705    0.0000 C   0  0  2  0  0  0
   -0.0007  -13.6275    0.0000 O   0  0
    6.9937  -14.6205    0.0000 C   0  0  2  0  0  0
    7.5404  -13.6945    0.0000 O   0  0
    1.6098  -15.8255    0.0000 C   0  0
    2.6891  -15.8355    0.0000 C   0  0
    1.0841  -14.8929    0.0000 N   0  0
    1.1771  -14.1696    0.0000 O   0  0
    6.4529  -14.9292    0.0000 C   0  0
    4.8373  -15.8521    0.0000 C   0  0
   -0.0090  -14.8792    0.0000 C   0  0
    7.5322  -14.9358    0.0000 N   0  0
    1.6040  -16.4495    0.0000 C   0  0
    2.6833  -16.4562    0.0000 C   0  0
    6.4506  -15.5499    0.0000 O   0  0
    5.3758  -16.1675    0.0000 N   0  0
    4.2965  -16.1609    0.0000 O   0  0
   -0.0113  -15.4999    0.0000 N   0  0
   -0.5440  -14.5604    0.0000 O   0  0
    1.0599  -16.7480    0.0000 C   0  0
    2.1425  -16.7650    0.0000 C   0  0
    0.5272  -15.8154    0.0000 C   0  0  2  0  0  0
    0.5248  -16.4361    0.0000 C   0  0
    1.0575  -17.3721    0.0000 C   0  0
    2.1402  -17.3891    0.0000 O   0  0
   -0.5197  -16.4021    0.0000 C   0  0
   -0.0160  -16.7448    0.0000 C   0  0
    0.5201  -17.6809    0.0000 C   0  0
    1.5959  -17.6909    0.0000 O   0  0
   -1.1404  -16.3963    0.0000 O   0  0
   -0.5221  -17.0228    0.0000 O   0  0
   -0.0184  -17.3689    0.0000 C   0  0
   -0.5558  -17.6811    0.0000 O   0  0
  1  3  1  0
 12 13  2  0
  2  4  1  0
 12 14  1  0
  3  5  1  0
 14 15  2  0
 13 18  1  0
  4  6  1  0
 15 16  1  0
  4  7  1  1
 16 17  1  0
  4  8  1  6
 16 18  2  0
  5  9  1  6
 17 19  2  0
  6 10  1  6
 17 20  1  0
  5  6  1  0
 20 21  2  0
 21 22  1  0
  8 11  1  0
 22 23  2  0
 19 23  1  0
  1  2  1  0
 22 24  1  0
 11 12  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 30 35  1  0
 32 36  1  0
 33 37  1  0
 33 38  1  0
 34 39  1  0
 35 40  1  0
 35 41  2  0
 36 42  1  0
 36 43  2  0
 37 44  1  6
 37 45  1  0
 38 46  1  0
 39 47  1  0
 39 48  1  1
 40 49  2  0
 40 50  1  0
 41 51  1  0
 42 52  2  0
 42 53  1  0
 43 54  1  0
 45 55  1  0
 45 56  1  1
 46 57  1  1
 47 58  1  0
 47 59  2  0
 48 60  1  0
 49 61  1  0
 52 62  1  0
 55 63  1  6
 57 64  1  0
 65 58  1  6
 60 66  1  0
 60 67  2  0
 61 68  1  0
 62 69  1  0
 65 70  1  0
 65 71  1  0
 66 72  1  0
 66 73  1  1
 68 74  1  0
 68 75  1  6
 69 76  1  0
 69 77  1  1
 70 78  1  0
 70 79  2  0
 71 80  1  0
 71 81  2  0
 72 82  1  0
 73 83  1  0
 74 84  1  0
 76 85  1  1
 78 86  2  0
 79 87  1  0
 82 88  2  0
 83 89  1  0
 83 90  2  0
 84 91  1  0
 84 92  2  0
 86 93  1  0
 86 94  1  0
 91 95  1  0
 93 96  2  0
 93 97  1  0
 94 98  1  0
 95 99  1  1
 96100  1  0
 97101  2  0
 97102  1  0
 99103  1  0
 99104  2  0
100105  2  0
105106  1  0
 31 34  2  0
 46 55  1  0
 51 61  2  0
 54 62  2  0
 74 80  1  6
 76 82  1  0
 87 94  2  0
 95 96  1  0
101105  1  0
  1 44  1  1
M  END
> <Source_Id>
C12036

> <Synonyms>
Chlorobiphenyl-desleucyl-vancomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorobiphenyl-desleucyl-vancomycin

> <Canonical_Smiles>
C[C@@H]1O[C@H](C[C@](C)(NCc2ccc(cc2)c3ccc(Cl)cc3)[C@@H]1O)O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4Oc5c6Oc7ccc(cc7Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](
O)c%10ccc(Oc5cc8c6)c(Cl)c%10)C(=O)N[C@@H](C(=O)O)c%11cc(O)cc(O)c%11c%12cc9ccc%12O

> <MMDid>
8917

> <Molecular_Formula>
C72H71Cl3N8O23

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1520.36977013

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    7.8153  -13.1372    0.0000 C   0  0
    8.5298  -12.7247    0.0000 O   0  0
    7.1009  -12.7247    0.0000 C   0  0  1  0  0  0
    7.8153  -13.9622    0.0000 O   0  0
    5.0053  -12.3059    0.0000 C   0  0  2  0  0  0
    5.8303  -12.3059    0.0000 C   0  0
    6.3162  -12.9797    0.0000 N   0  0
    7.1007  -11.8998    0.0000 C   0  0
    6.3162  -11.6448    0.0000 S   0  0
    4.5193  -11.6321    0.0000 N   0  0
    3.7346  -11.8870    0.0000 C   0  0
    3.7348  -12.7120    0.0000 S   0  0
    4.5193  -12.9670    0.0000 C   0  0
    1.5917  -10.6500    0.0000 C   0  0
    1.5917  -11.4750    0.0000 C   0  0
    2.3079  -11.8875    0.0000 C   0  0
    3.0199  -11.4750    0.0000 C   0  0
    3.0199  -10.6500    0.0000 C   0  0
    2.3079  -10.2375    0.0000 C   0  0
    6.3083  -13.8042    0.0000 C   0  0
    3.7347  -10.2380    0.0000 O   0  0
 12 13  1  0
  5 13  1  0
  6  7  1  0
  7  3  1  0
  3  8  1  0
  8  9  1  0
  9  6  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 11  1  0
  3  1  1  1
  5  6  1  1
  1  2  1  0
 10  5  1  0
  1  4  2  0
  7 20  1  0
 10 11  2  0
 18 21  1  0
 11 12  1  0
M  END
> <Source_Id>
C12037

> <Synonyms>
Pyochelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyochelin

> <Canonical_Smiles>
CN1C(SC[C@H]1C(=O)O)[C@H]2CSC(=N2)c3ccccc3O

> <MMDid>
8918

> <Molecular_Formula>
C14H16N2O3S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.060235

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   21.9835  -16.8633    0.0000 C   0  0
   22.6980  -16.4508    0.0000 O   0  0
   21.2690  -16.4508    0.0000 C   0  0  1  0  0  0
   21.9835  -17.6883    0.0000 O   0  0
   21.5258  -15.6667    0.0000 C   0  0
   20.8565  -15.1800    0.0000 S   0  0
   20.1873  -15.6667    0.0000 C   0  0
   20.4440  -16.4508    0.0000 N   0  0
   18.7584  -15.6667    0.0000 C   0  0  1  0  0  0
   19.4729  -15.2542    0.0000 C   0  0
   18.0439  -15.2542    0.0000 C   0  0  1  0  0  0
   15.9512  -14.8351    0.0000 C   0  0  2  0  0  0
   16.7762  -14.8351    0.0000 C   0  0
   17.2621  -15.5089    0.0000 N   0  0
   18.0466  -14.4290    0.0000 C   0  0
   17.2621  -14.1740    0.0000 S   0  0
   15.4652  -14.1613    0.0000 N   0  0
   14.6805  -14.4162    0.0000 C   0  0
   14.6807  -15.2412    0.0000 S   0  0
   15.4652  -15.4962    0.0000 C   0  0
   12.5376  -13.1792    0.0000 C   0  0
   12.5376  -14.0042    0.0000 C   0  0
   13.2538  -14.4167    0.0000 C   0  0
   13.9658  -14.0042    0.0000 C   0  0
   13.9658  -13.1792    0.0000 C   0  0
   13.2538  -12.7667    0.0000 C   0  0
   18.7542  -16.4917    0.0000 O   0  0
   19.8792  -14.5334    0.0000 C   0  0
   19.0542  -14.5334    0.0000 C   0  0
   14.6806  -12.7672    0.0000 O   0  0
   21.9792  -16.0334    0.0000 C   0  0
  1  4  2  0
 11  9  1  0
 10  7  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 13 14  1  0
 11 14  1  1
 11 15  1  0
 15 16  1  0
 16 13  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 18  1  0
 12 13  1  1
 17 12  1  0
  8  3  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
  1  3  1  0
 25 30  1  0
 12 20  1  0
  1  2  1  0
  9 10  1  0
  3 31  1  1
M  END
> <Source_Id>
C12038

> <Synonyms>
Yersiniabactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Yersiniabactin

> <Canonical_Smiles>
CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]2CSC(=N2)c3ccccc3O)C4=N[C@](C)(CS4)C(=O)O

> <MMDid>
8919

> <Molecular_Formula>
C21H27N3O4S3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.11637

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
    1.8820  -11.9124    0.0000 C   0  0
    1.8820  -11.0833    0.0000 C   0  0
    2.5958  -12.3250    0.0000 C   0  0
    3.3125  -11.9083    0.0000 C   0  0
    4.0291  -12.3250    0.0000 C   0  0  2  0  0  0
    4.7458  -11.9083    0.0000 C   0  0
    4.7448  -11.0792    0.0000 C   0  0
    5.4541  -10.6625    0.0000 C   0  0
    6.1708  -11.0750    0.0000 C   0  0
    6.8916  -10.6583    0.0000 C   0  0
    7.6041  -11.0708    0.0000 C   0  0
    7.6068  -11.8999    0.0000 C   0  0  1  0  0  0
    8.3268  -12.3143    0.0000 C   0  0  1  0  0  0
    8.3294  -13.1435    0.0000 C   0  0  2  0  0  0
    7.6120  -13.5583    0.0000 C   0  0
    6.8963  -13.1481    0.0000 C   0  0
    6.1748  -13.5629    0.0000 C   0  0  2  0  0  0
    5.4548  -13.1527    0.0000 C   0  0
    4.7417  -13.5674    0.0000 C   0  0
    4.0217  -13.1572    0.0000 O   0  0
    4.7443  -14.3965    0.0000 O   0  0
    9.0440  -11.8954    0.0000 O   0  0
    7.6147  -14.3874    0.0000 O   0  0
    9.0493  -13.5538    0.0000 C   0  0
    3.3125  -11.0792    0.0000 C   0  0
    5.4515   -9.8333    0.0000 C   0  0
    6.1774  -14.3920    0.0000 O   0  0
    7.5249  -12.7125    0.0000 C   0  0
    6.2624  -12.7250    0.0000 C   0  0
   -0.2251  -11.4999    0.0000 C   0  0
    0.6083  -11.4999    0.0000 C   0  0
    1.0932  -12.1674    0.0000 N   0  0
    1.0932  -10.8242    0.0000 S   0  0
    6.8000  -12.1083    0.0000 C   0  0
 17 18  1  0
  5  4  1  6
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  1  0
 19 21  2  0
 10 11  1  0
 13 22  1  6
  5  6  1  0
 15 23  2  0
 11 12  1  0
 14 24  1  1
  1  2  2  0
  4 25  1  0
 12 13  1  0
  8 26  1  0
  6  7  1  0
 17 27  1  1
  5 20  1  0
 13 14  1  0
 16 28  1  0
  3  4  2  0
 16 29  1  0
 14 15  1  0
  7  8  2  0
 30 31  1  0
 15 16  1  0
 31 32  2  0
 33 31  1  0
  2 33  1  0
  1 32  1  0
 16 17  1  0
 12 34  1  1
  8  9  1  0
M  END
> <Source_Id>
C12039
LMPK04000001

> <Synonyms>
Epothilone D
 Desoxyepothilone b
LMPK04000001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epothilone D

> <Canonical_Smiles>
C[C@H]1CCC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c2csc(C)n2)\C)\C

> <MMDid>
8920

> <Molecular_Formula>
C27H41NO5S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.270545

$$$$

  SciTegic01210910582D

 42 50  0  0  0  0            999 V2000
   -0.5291   -2.4750    0.0000 C   0  0
    0.1360   -1.9966    0.0000 N   0  0
   -0.1208   -1.2125    0.0000 C   0  0
   -0.9416   -1.2125    0.0000 C   0  0
   -1.1984   -1.9966    0.0000 O   0  0
   -0.5291   -3.2958    0.0000 C   0  0
   -1.1966   -3.7853    0.0000 C   0  0
   -0.9416   -4.5657    0.0000 O   0  0
   -0.1208   -4.5657    0.0000 C   0  0
    0.1341   -3.7853    0.0000 N   0  0
    1.1793   -6.3032    0.0000 O   0  0
    1.6620   -5.6419    0.0000 C   0  0
    1.1837   -4.9732    0.0000 N   0  0
    0.4028   -5.2254    0.0000 C   0  0
    0.4000   -6.0458    0.0000 C   0  0
    2.4829   -5.6446    0.0000 C   0  0
    2.9646   -6.3055    0.0000 C   0  0
    3.7459   -6.0531    0.0000 O   0  0
    3.7486   -5.2323    0.0000 C   0  0
    2.9691   -4.9747    0.0000 N   0  0
    4.0720   -3.7708    0.0000 N   0  0
    4.3329   -4.5491    0.0000 C   0  0
    5.1541   -4.5417    0.0000 C   0  0
    4.7270   -3.2809    0.0000 C   0  0
    4.7174   -2.4601    0.0000 C   0  0
    5.3769   -1.9745    0.0000 C   0  0
    5.1169   -1.1961    0.0000 O   0  0
    4.2950   -1.2070    0.0000 C   0  0
    4.0515   -1.9920    0.0000 N   0  0
    1.1781    0.5334    0.0000 C   0  0
    0.4000    0.2750    0.0000 S   0  0
    0.4052   -0.5453    0.0000 C   0  0
    1.1873   -0.7939    0.0000 N   0  0
    1.6613   -0.1222    0.0000 C   0  0
    2.4821   -0.1149    0.0000 C   0  0
    2.9653   -0.7823    0.0000 N   0  0
    3.7444   -0.5203    0.0000 C   0  0
    3.7358    0.3017    0.0000 C   0  0
    2.9514    0.5475    0.0000 O   0  0
    5.4334   -3.6917    0.0000 O   0  0
    6.1639   -2.2220    0.0000 C   0  0
    4.3977    0.7941    0.0000 C   0  0
 14 15  2  0
  1  6  1  0
  9 10  2  0
  1  2  2  0
 21 22  1  0
 23 40  1  0
 24 21  2  0
  3  4  2  0
 24 25  1  0
  5  1  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 25 26  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
  3 32  1  0
 15 11  1  0
 12 16  1  0
 19 20  2  0
  6  7  2  0
 30 31  1  0
 32 33  2  0
 34 30  1  0
  8  9  1  0
 34 35  1  0
 10  6  1  0
  9 14  1  0
 16 17  2  0
 18 19  1  0
 35 36  2  0
 39 35  1  0
 31 32  1  0
 34 33  1  0
  4  5  1  0
  3  2  1  0
  7  8  1  0
 17 18  1  0
 20 16  1  0
 24 40  1  0
 36 37  1  0
 39 38  1  0
 26 27  1  0
 19 22  1  0
 26 41  1  0
 38 37  2  0
 37 28  1  0
 22 23  2  0
 38 42  1  0
M  END
> <Source_Id>
C12040

> <Synonyms>
Telomestatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Telomestatin

> <Canonical_Smiles>
Cc1oc2nc1c3oc(C)c(n3)c4occ(n4)c5occ(n5)c6occ(n6)c7occ(n7)c8occ(n8)C9=NC2CS9

> <MMDid>
8921

> <Molecular_Formula>
C26H14N8O7S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.070618

$$$$

  SciTegic01210910582D

 92 97  0  0  1  0            999 V2000
    4.6904  -13.4547    0.0000 C   0  0
    3.8625  -13.4500    0.0000 N   0  0
    3.4460  -14.1621    0.0000 C   0  0  2  0  0  0
    2.6208  -14.1583    0.0000 C   0  0
    5.1064  -12.7422    0.0000 O   0  0
   -0.7583  -10.4458    0.0000 C   0  0
    0.0667  -10.4458    0.0000 C   0  0
    0.4792   -9.7314    0.0000 C   0  0
    1.3042  -11.1603    0.0000 C   0  0  1  0  0  0
    1.7167  -10.4458    0.0000 C   0  0
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    3.1372   -9.6023    0.0000 C   0  0
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    8.8018  -10.5907    0.0000 C   0  0
    9.6268  -10.5872    0.0000 O   0  0
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   10.0442  -12.7297    0.0000 C   0  0
   10.8692  -12.7267    0.0000 O   0  0
    9.6343  -13.4456    0.0000 N   0  0
    8.3982  -12.7357    0.0000 C   0  0
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    6.3385  -13.4582    0.0000 C   0  0
    7.5787  -14.1678    0.0000 C   0  0
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    8.8190  -14.8775    0.0000 C   0  0
    9.6440  -14.8742    0.0000 O   0  0
    5.9287  -14.1742    0.0000 N   0  0
    5.1000  -14.1708    0.0000 C   0  0  1  0  0  0
    1.6918   -7.9668    0.0000 C   0  0
    5.9053   -8.4595    0.0000 C   0  0
    5.9000   -7.6333    0.0000 C   0  0
    8.7958   -9.1617    0.0000 C   0  0
    8.7875   -8.3333    0.0000 C   0  0
    5.9232  -12.7453    0.0000 O   0  0
    3.4386  -15.5911    0.0000 C   0  0
    2.2051  -14.8709    0.0000 O   0  0
    1.7167  -11.8708    0.0000 N   0  0
    1.3083  -12.5833    0.0000 C   0  0
    1.7208  -13.2958    0.0000 C   0  0  1  0  0  0
    2.5458  -13.2948    0.0000 N   0  0
    1.6836   -7.1419    0.0000 C   0  0
    0.9650   -6.7366    0.0000 C   0  0
    0.2547   -7.1562    0.0000 C   0  0
    0.2630   -7.9812    0.0000 C   0  0
    0.9816   -8.3865    0.0000 C   0  0
    6.6128   -7.2157    0.0000 C   0  0
    6.6075   -6.3895    0.0000 C   0  0
    5.8894   -5.9811    0.0000 C   0  0
    5.1766   -6.3987    0.0000 C   0  0
    5.1819   -7.2249    0.0000 C   0  0
    9.5008   -7.9119    0.0000 C   0  0
    9.4925   -7.0836    0.0000 C   0  0
    8.7709   -6.6765    0.0000 C   0  0
    8.0576   -7.0979    0.0000 C   0  0
    8.0659   -7.9263    0.0000 C   0  0
    4.6846  -14.8836    0.0000 C   0  0
    5.5083  -14.8833    0.0000 C   0  0
    5.5042  -15.7083    0.0000 C   0  0
    4.7876  -16.1172    0.0000 C   0  0
    4.7834  -16.9422    0.0000 C   0  0
    5.4958  -17.3583    0.0000 C   0  0
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    6.2166  -16.1244    0.0000 C   0  0
    1.3092  -14.0108    0.0000 C   0  0
    0.4833  -14.0042    0.0000 C   0  0
    0.0651  -14.7153    0.0000 C   0  0
   -0.7625  -14.7125    0.0000 N   0  0
    3.8505   -9.1797    0.0000 N   0  0
    4.6708   -9.1792    0.0000 C   0  0  1  0  0  0
    4.9238   -8.3988    0.0000 C   0  0
    4.2598   -7.9172    0.0000 C   0  0
    3.5965   -8.3997    0.0000 C   0  0
    0.4792  -11.1542    0.0000 C   0  0
    3.8542  -14.8708    0.0000 C   0  0
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    5.4917  -18.1833    0.0000 O   0  0
    8.4093  -15.5935    0.0000 N   0  0
    4.6769  -10.6081    0.0000 O   0  0
 35 47  2  0
  1 41  1  0
 23 24  2  0
 87 48  1  0
 87 69  1  0
 12 13  1  6
  4 49  2  0
 23 25  1  0
  9 50  1  0
  7 86  1  0
 50 51  1  0
 25 26  1  0
 51 52  1  0
 12 14  1  0
 52 53  1  0
 53  4  1  0
 26 27  1  1
  3  4  1  0
 27 28  1  0
 14 15  2  0
 28 29  2  0
 42 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 42  1  0
 14 81  1  0
 28 30  1  0
  7  8  1  0
 26 31  1  0
 82 16  1  0
 44 59  2  0
 59 60  1  0
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 16 17  1  0
 32 34  1  0
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 68 46  1  0
  1  5  2  0
 34 35  1  0
 41 70  1  1
 17 18  1  0
 70 71  1  0
 34 36  1  1
  9 10  1  0
 36 37  1  0
 18 19  1  0
 37 38  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
  2  3  1  0
 52 77  1  1
 38 39  2  0
 77 78  1  0
 19 20  2  0
 78 79  1  0
 35 40  1  0
 79 80  1  0
 10 11  1  0
 40 41  1  0
 19 21  1  0
 13 42  1  0
  1  2  1  0
 81 82  1  0
 82 83  1  1
 83 84  1  0
 84 85  1  0
 85 81  1  0
 18 43  1  1
  9 86  1  1
 21 22  1  0
  3 87  1  1
 43 44  1  0
 10 88  2  0
 11 12  1  0
 51 89  2  0
 22 45  1  6
 74 90  1  0
 22 23  1  0
 38 91  1  0
 45 46  1  0
  6  7  1  0
 16 92  2  0
M  END
> <Source_Id>
C12041

> <Synonyms>
Tyrocidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tyrocidine

> <Canonical_Smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](Cc6ccccc6)NC1=O)
C(C)C

> <MMDid>
8922

> <Molecular_Formula>
C66H87N13O13

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
13

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1269.654632

$$$$

  SciTegic01210910582D

104107  0  0  1  0            999 V2000
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    1.5667   -9.1708    0.0000 C   0  0
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    4.4167   -9.1625    0.0000 N   0  0
    5.1292   -9.5708    0.0000 C   0  0  1  0  0  0
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   10.1125   -8.3166    0.0000 C   0  0
   10.8245   -7.8998    0.0000 C   0  0
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   10.8265  -12.0319    0.0000 C   0  0
   11.2208  -14.1333    0.0000 C   0  0
   11.4776  -13.3492    0.0000 C   0  0
   10.8083  -12.8625    0.0000 N   0  0
   10.1391  -13.3492    0.0000 C   0  0  1  0  0  0
   10.3958  -14.1333    0.0000 C   0  0
    3.7004   -9.5626    0.0000 C   0  0
    2.5458  -15.0458    0.0000 C   0  0
    3.2583  -14.6333    0.0000 C   0  0
    3.9708  -15.0416    0.0000 C   0  0  2  0  0  0
    4.6833  -14.6291    0.0000 C   0  0  2  0  0  0
    5.3958  -15.0375    0.0000 N   0  0
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    6.8208  -15.0333    0.0000 C   0  0  1  0  0  0
    7.5333  -14.6208    0.0000 N   0  0
    8.2458  -15.0291    0.0000 C   0  0
    8.9583  -14.6166    0.0000 C   0  0  1  0  0  0
    3.9726  -15.8666    0.0000 C   0  0
    4.6815  -13.8041    0.0000 C   0  0
    5.3951  -13.3901    0.0000 O   0  0
    3.9661  -13.3932    0.0000 O   0  0
    6.8226  -15.8583    0.0000 C   0  0
    8.2476  -15.8541    0.0000 O   0  0
    8.9542  -13.7916    0.0000 N   0  0
    9.6741  -15.0269    0.0000 C   0  0
    9.6667  -15.8500    0.0000 C   0  0
   10.3774  -16.2689    0.0000 C   0  0
   10.3699  -17.0939    0.0000 N   0  0
    6.1105  -13.8010    0.0000 O   0  0
    5.1750  -12.5875    0.0000 C   0  0
    5.7600  -11.9956    0.0000 C   0  0
    5.5399  -11.1930    0.0000 C   0  0
    4.7348  -10.9823    0.0000 C   0  0
    4.1498  -11.5742    0.0000 C   0  0
    4.3699  -12.3768    0.0000 C   0  0
    9.4792  -13.2208    0.0000 C   0  0
   -2.7095   -9.1778    0.0000 O   0  0
    0.8029  -17.0273    0.0000 C   0  0
    0.0919  -16.6088    0.0000 C   0  0
    3.7004  -10.3876    0.0000 O   0  0
    7.9810  -10.3875    0.0000 O   0  0
   11.5467  -11.6293    0.0000 O   0  0
   11.0956  -15.8629    0.0000 O   0  0
    6.1091  -16.2724    0.0000 C   0  0
    5.3956  -15.8616    0.0000 C   0  0
    4.6820  -16.2756    0.0000 C   0  0
    4.6839  -17.1006    0.0000 C   0  0
    5.3992  -17.5116    0.0000 C   0  0
    6.1128  -17.0975    0.0000 C   0  0
    3.9703  -17.5147    0.0000 O   0  0
    9.4750  -12.5208    0.0000 O   0  0
    9.4759  -11.9560    0.0000 C   0  0
 13 12  1  1
 26 27  1  0
  6  7  1  0
  3 28  2  0
 13 14  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  1
 58 54  1  0
 53 56  1  0
  5 29  1  6
  3  4  1  0
 29 30  1  0
 60 61  1  0
 14 15  1  0
 61 62  1  0
 30 31  1  0
 62 63  1  0
  7  8  1  0
 63 64  1  1
 31 32  2  0
 64 65  1  0
 15 16  1  0
 65 66  1  0
 31 33  1  0
 66 67  1  0
  8 59  1  0
 67 68  1  0
  6 34  2  0
 68 69  1  0
  1 17  1  0
 62 70  1  6
  8 35  1  6
 63 71  1  0
 71 72  1  0
 35 36  1  0
 71 73  2  0
 65 81  2  0
 17 18  1  0
 66 74  1  1
 36 37  1  0
 68 75  2  0
 59  9  1  0
 69 76  1  0
 37 38  1  0
 69 77  1  1
 18 19  1  0
 77 78  1  0
 10 39  1  1
 78 79  1  0
  4  5  1  0
 79 80  1  0
 11 40  2  0
 19 20  1  0
 72 82  1  0
 13 41  1  0
  9 10  1  0
 41 42  1  6
 20 21  1  0
 41 43  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 82  1  0
 39 85  1  0
  2  3  1  0
 88 57  1  0
 88 76  1  0
 16 44  1  0
  1 89  1  0
 21 22  1  0
 27 90  1  0
 16 45  1  1
 90 91  1  0
 10 11  1  0
 59 92  2  0
 45 46  1  0
 14 93  2  0
 22 23  1  0
 53 94  2  0
 46 47  1  0
 79 95  2  0
  5  6  1  0
 47 48  1  0
 23 24  1  0
 47 49  2  0
 11 12  1  0
 44 50  2  0
 96 97  2  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  2  0
101 96  1  0
 24 25  1  0
 99102  1  0
 74 96  1  0
 44 51  1  0
  1  2  1  0
 51 52  1  0
 25 26  1  0
 88103  2  0
 53 52  1  0
 52104  1  1
M  END
> <Source_Id>
C12042

> <Synonyms>
Fengycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fengycin

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1Cc2ccc(OC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H
](NC1=O)[C@H](C)O)[C@H](C)CC)cc2

> <MMDid>
8923

> <Molecular_Formula>
C72H110N12O20

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
12

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1462.795938

$$$$

  SciTegic01210910582D

 73 73  0  0  1  0            999 V2000
    5.5000  -15.9750    0.0000 C   0  0
    5.5000  -15.1542    0.0000 O   0  0
    6.2120  -14.7417    0.0000 C   0  0
    6.9240  -15.1542    0.0000 C   0  0  1  0  0  0
    6.9240  -15.9750    0.0000 C   0  0
    6.2120  -16.3833    0.0000 C   0  0
    8.6291  -15.2125    0.0000 C   0  0
    9.4207  -15.2084    0.0000 C   0  0  1  0  0  0
   -2.7459  -10.3875    0.0000 C   0  0
   -2.0376  -10.7959    0.0000 C   0  0
   -1.3293  -10.3917    0.0000 C   0  0
   -0.6168  -10.8001    0.0000 C   0  0
    0.0916  -10.3958    0.0000 C   0  0
    0.7999  -10.8042    0.0000 C   0  0
    1.5124  -10.4000    0.0000 C   0  0
    2.2207  -10.8084    0.0000 C   0  0
    2.9249  -10.4042    0.0000 C   0  0
    3.6332  -10.8126    0.0000 C   0  0
    4.3457  -10.4083    0.0000 C   0  0
    5.0541  -10.8167    0.0000 C   0  0  2  0  0  0
    5.7624  -10.4125    0.0000 C   0  0
    6.4749  -10.8209    0.0000 C   0  0
    7.1832  -10.4126    0.0000 N   0  0
    6.4856  -11.5042    0.0000 O   0  0
    5.0398  -12.1708    0.0000 O   0  0
    7.1791   -9.5917    0.0000 C   0  0  2  0  0  0
    7.8831   -9.1756    0.0000 C   0  0
    8.5955   -9.5886    0.0000 N   0  0
    9.3079   -9.1725    0.0000 C   0  0  2  0  0  0
    6.4667   -9.1828    0.0000 C   0  0
    5.7543   -9.5989    0.0000 C   0  0
    5.0420   -9.1900    0.0000 C   0  0
   10.0203   -9.5814    0.0000 C   0  0
   10.0245  -10.4022    0.0000 N   0  0
   10.7285   -9.1653    0.0000 O   0  0
    9.3037   -8.3518    0.0000 C   0  0
   10.0120   -7.9398    0.0000 C   0  0
   10.0078   -7.1148    0.0000 C   0  0
   10.7243   -8.3445    0.0000 C   0  0
   10.7368  -10.8070    0.0000 C   0  0  1  0  0  0
   10.7499  -11.6667    0.0000 C   0  0
   11.4522  -10.4001    0.0000 C   0  0
   12.1616  -10.8101    0.0000 C   0  0
   12.8728  -10.4032    0.0000 C   0  0
    9.9191  -11.9558    0.0000 O   0  0
   11.2522  -12.5442    0.0000 N   0  0
   11.2112  -13.6691    0.0000 C   0  0  2  0  0  0
   10.7541  -14.3792    0.0000 C   0  0
    9.7541  -14.3792    0.0000 N   0  0
   12.0842  -14.0847    0.0000 C   0  0
   12.8371  -13.9608    0.0000 C   0  0
   12.0835  -14.9615    0.0000 C   0  0
    7.7887  -14.7506    0.0000 N   0  0
    9.8333  -15.9584    0.0000 C   0  0
   11.0032  -15.2107    0.0000 O   0  0
   10.3759  -16.1266    0.0000 C   0  0
   10.3751  -17.0021    0.0000 O   0  0
   11.1694  -15.7941    0.0000 O   0  0
    5.9166  -13.7958    0.0000 N   0  0
    5.0791  -13.7917    0.0000 C   0  0  2  0  0  0
    4.5833  -12.9167    0.0000 C   0  0
    4.2416  -14.3000    0.0000 C   0  0
    4.0344  -15.0934    0.0000 C   0  0
    3.2381  -15.3048    0.0000 C   0  0
    4.6109  -15.6752    0.0000 C   0  0
    5.0378   -8.3692    0.0000 O   0  0
   -2.0394  -11.6167    0.0000 C   0  0
    3.6624  -12.9167    0.0000 O   0  0
    8.5870  -16.2113    0.0000 O   0  0
    7.8790   -8.3548    0.0000 O   0  0
    6.2041  -17.2042    0.0000 C   0  0
   12.1599  -11.6267    0.0000 C   0  0
    4.3291   -9.6052    0.0000 O   0  0
 37 38  1  0
 20 21  1  0
 37 39  1  0
 11 12  1  0
 34 40  1  0
 21 22  1  0
 40 41  1  0
 40 42  1  6
 22 23  1  0
 42 43  1  0
 12 13  1  0
 43 44  1  0
 22 24  2  0
 41 45  2  0
  2  3  2  0
 41 46  1  0
 20 25  1  0
 46 47  1  0
 13 14  1  0
 47 48  1  0
 23 26  1  0
 48 49  1  0
  7  8  1  0
 47 50  1  1
 26 27  1  0
 50 51  1  0
 14 15  1  0
 50 52  1  0
  8 49  1  0
 27 28  1  0
  7 53  1  0
  3  4  1  0
  8 54  1  1
 28 29  1  0
 48 55  2  0
 15 16  1  0
 54 56  1  0
 26 30  1  1
 56 57  2  0
  4  5  1  6
 56 58  1  0
  4 53  1  0
 30 31  1  0
  3 59  1  0
 16 17  1  0
 31 32  1  0
 60 61  1  0
 61 25  1  0
 60 59  1  0
  9 10  1  0
 60 62  1  1
 62 63  1  0
 17 18  1  0
 63 64  1  0
 29 33  1  0
 63 65  1  0
  5  6  1  0
 32 66  2  0
 33 34  1  0
 10 67  1  0
 18 19  1  0
 61 68  2  0
 33 35  2  0
  7 69  2  0
 10 11  1  0
 27 70  2  0
 29 36  1  1
  6 71  1  0
 20 19  1  6
 36 37  1  0
 43 72  1  0
  6  1  1  0
 32 73  1  0
M  END
> <Source_Id>
C12043

> <Synonyms>
Surfactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Surfactin

> <Canonical_Smiles>
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1

> <MMDid>
8924

> <Molecular_Formula>
C53H93N7O13

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1035.683138

$$$$

  SciTegic01210910582D

 50 53  0  0  1  0            999 V2000
   30.3408  -13.6361    0.0000 C   0  0  1  0  0  0
   30.3408  -15.0506    0.0000 C   0  0  2  0  0  0
   32.6984  -14.9833    0.0000 O   0  0
   32.6984  -13.6361    0.0000 C   0  0  2  0  0  0
   31.4859  -12.9625    0.0000 C   0  0  1  0  0  0
   34.9886  -13.6361    0.0000 C   0  0
   33.8435  -12.9625    0.0000 C   0  0  2  0  0  0
   36.2009  -15.7242    0.0000 C   0  0
   37.3461  -15.0506    0.0000 C   0  0
   37.3461  -13.6361    0.0000 C   0  0
   36.2009  -12.9625    0.0000 C   0  0
   33.8435  -11.6153    0.0000 C   0  0
   31.4859  -11.6153    0.0000 C   0  0
   29.1957  -12.9625    0.0000 O   0  0
   38.4912  -15.7242    0.0000 C   0  0
   35.0558  -15.0506    0.0000 O   0  0
   36.2009  -17.3408    0.0000 N   0  0
   29.1957  -15.7242    0.0000 C   0  0  2  0  0  0
   28.0507  -15.0506    0.0000 O   0  0
   29.1957  -17.3408    0.0000 C   0  0  1  0  0  0
   35.0558  -18.0144    0.0000 C   0  0
   35.0558  -19.3616    0.0000 C   0  0
   33.8435  -17.3408    0.0000 C   0  0
   32.6984  -18.0144    0.0000 C   0  0
   32.6984  -19.3616    0.0000 C   0  0
   33.8435  -20.0352    0.0000 C   0  0
   31.5532  -17.3408    0.0000 C   0  0
   30.3408  -18.0144    0.0000 C   0  0
   30.3408  -19.3616    0.0000 C   0  0
   31.5532  -20.0352    0.0000 C   0  0
   33.8435  -15.9936    0.0000 O   0  0
   31.5532  -15.9936    0.0000 O   0  0
   29.1957  -13.9729    0.0000 C   0  0
   26.8381  -14.3770    0.0000 C   0  0
   25.6930  -15.0506    0.0000 C   0  0
   26.8381  -13.0298    0.0000 O   0  0
   28.0507  -18.0144    0.0000 C   0  0  1  0  0  0
   26.9055  -17.3408    0.0000 O   0  0
   28.0507  -19.3616    0.0000 C   0  0
   28.0507  -16.3978    0.0000 C   0  0
   25.7604  -18.0144    0.0000 C   0  0
   26.9055  -20.0352    0.0000 C   0  0
   26.9055  -21.3824    0.0000 O   0  0
   29.1957  -20.0352    0.0000 O   0  0
   29.1957  -21.3824    0.0000 C   0  0  1  0  0  0
   31.5532  -21.3824    0.0000 C   0  0
   29.1957  -22.7295    0.0000 C   0  0
   30.3408  -16.6672    0.0000 C   0  0
   33.8435  -21.3824    0.0000 O   0  0
   32.6310  -22.0559    0.0000 O   0  0
  1  2  1  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  7 12  1  1
  5 13  1  6
  1 14  1  6
  9 15  1  0
  8 16  2  0
  8 17  1  0
  2 18  1  0
 18 19  1  1
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 23 31  1  0
 27 32  1  0
  2 33  1  1
 19 34  1  0
 34 35  1  0
 34 36  2  0
 26 22  2  0
 20 37  1  0
 37 38  1  6
 37 39  1  0
 20 40  1  6
 38 41  1  0
 39 42  2  0
 42 43  1  0
 29 44  1  0
 44 45  1  0
 43 45  1  0
 30 46  1  0
 45 46  1  0
 45 47  1  6
 28 48  1  0
 26 49  1  0
 50 46  2  0
M  END
> <Source_Id>
C12044
LMPK05000005

> <Synonyms>
Rifamycin
 Rifamycin SV
LMPK05000005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rifamycin

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O

> <MMDid>
8925

> <Molecular_Formula>
C37H47NO12

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.309829

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
   16.1663  -15.2987    0.0000 C   0  0  2  0  0  0
   15.3394  -15.2972    0.0000 C   0  0  1  0  0  0
   16.5716  -16.0141    0.0000 C   0  0  2  0  0  0
   15.7517  -16.0128    0.0000 O   0  0
   16.5732  -14.5845    0.0000 C   0  0
   14.8083  -14.6651    0.0000 C   0  0  1  0  0  0
   17.3916  -16.0189    0.0000 C   0  0
   16.1614  -16.7180    0.0000 O   0  0
   14.8247  -13.6818    0.0000 C   0  0  2  0  0  0
   14.0231  -14.9159    0.0000 C   0  0
   17.8062  -15.3083    0.0000 C   0  0
   16.5667  -17.4376    0.0000 C   0  0
   15.5366  -13.2970    0.0000 C   0  0
   14.0828  -13.3196    0.0000 O   0  0
   18.6296  -15.3132    0.0000 N   0  0
   17.3897  -14.5894    0.0000 O   0  0
   17.3867  -17.4424    0.0000 C   0  0
   16.1495  -18.1483    0.0000 O   0  0
   15.5137  -12.5046    0.0000 C   0  0  2  0  0  0
   14.0876  -12.4962    0.0000 C   0  0
   19.0365  -14.6060    0.0000 C   0  0
   19.0281  -16.0251    0.0000 C   0  0
   17.8048  -16.7242    0.0000 C   0  0
   16.2326  -12.0951    0.0000 C   0  0  1  0  0  0
   14.8067  -12.0832    0.0000 N   0  0
   15.5118  -11.6776    0.0000 O   0  0
   13.3769  -12.0748    0.0000 O   0  0
   19.0585  -13.7895    0.0000 C   0  0
   19.7402  -15.0300    0.0000 C   0  0
   16.9475  -12.5164    0.0000 C   0  0
   16.2305  -11.2646    0.0000 O   0  0
   19.7775  -13.3868    0.0000 C   0  0
   20.4590  -14.6385    0.0000 C   0  0
   19.7284  -15.8533    0.0000 Cl  0  0
   17.6664  -12.1138    0.0000 C   0  0
   16.9503  -10.8558    0.0000 C   0  0
   20.4776  -13.8185    0.0000 C   0  0
   19.7927  -12.5634    0.0000 C   0  0
   21.1662  -15.0488    0.0000 O   0  0
   18.3735  -12.5386    0.0000 C   0  0
   19.0888  -12.1429    0.0000 C   0  0
   21.8858  -14.6435    0.0000 C   0  0
   19.0903  -11.3159    0.0000 C   0  0
   17.7958  -18.1545    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  6  9  1  0
  6 10  1  6
  7 11  1  0
  8 12  1  0
  9 13  1  1
  9 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  1  0
 17 23  1  0
 19 24  1  0
 19 25  1  0
 19 26  1  6
 20 27  2  0
 21 28  2  0
 21 29  1  0
 24 30  1  0
 24 31  1  6
 28 32  1  0
 29 33  2  0
 29 34  1  0
 30 35  2  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
 33 39  1  0
 35 40  1  0
 38 41  1  0
 39 42  1  0
 41 43  1  0
  2  4  1  1
 20 25  1  0
 33 37  1  0
 40 41  2  0
 17 44  1  0
M  END
> <Source_Id>
C12045
LMPK04000039

> <Synonyms>
Ansamitocin P3
 Ansamitosin P3
 Antibiotic C15003P3
 C15003P3
 Maytansinol isobutyrate
 2'-De(acetylmethylamino)-2'-methylmaytansine
LMPK04000039

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ansamitocin P3

> <Canonical_Smiles>
CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4

> <MMDid>
8926

> <Molecular_Formula>
C32H43ClN2O9

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.26571071

$$$$

  SciTegic01210910582D

132145  0  0  1  0            999 V2000
   43.8180  -19.1392    0.0000 C   0  0  2  0  0  0
   45.0350  -19.8055    0.0000 O   0  0
   46.2312  -19.0782    0.0000 C   0  0  1  0  0  0
   46.1995  -17.6786    0.0000 C   0  0  2  0  0  0
   44.9824  -17.0123    0.0000 C   0  0  1  0  0  0
   43.7862  -17.7396    0.0000 C   0  0  1  0  0  0
   34.2300  -22.9600    0.0000 C   0  0  2  0  0  0
   42.6300  -22.3300    0.0000 C   0  0
   41.4400  -23.0300    0.0000 C   0  0
   43.8200  -22.9600    0.0000 C   0  0
   41.4400  -24.4300    0.0000 C   0  0
   40.2500  -22.3300    0.0000 O   0  0
   43.8200  -24.3600    0.0000 C   0  0
   45.0800  -22.2600    0.0000 O   0  0
   42.7000  -25.0600    0.0000 C   0  0
   39.0600  -23.0300    0.0000 C   0  0
   46.2700  -22.9600    0.0000 C   0  0
   42.7000  -27.2300    0.0000 C   0  0  2  0  0  0
   39.0600  -24.4300    0.0000 C   0  0
   37.8000  -22.3300    0.0000 C   0  0
   47.4600  -22.2600    0.0000 C   0  0
   46.2700  -24.2900    0.0000 C   0  0
   41.5800  -27.9300    0.0000 C   0  0
   43.9600  -27.8600    0.0000 N   0  0
   37.8700  -25.1300    0.0000 C   0  0
   40.2500  -25.1300    0.0000 Cl  0  0
   36.6800  -23.0300    0.0000 C   0  0
   48.6500  -22.8900    0.0000 C   0  0
   47.4600  -20.8600    0.0000 Cl  0  0
   47.5300  -24.9900    0.0000 C   0  0
   40.3200  -27.2300    0.0000 N   0  0
   41.5800  -29.3300    0.0000 O   0  0
   45.1500  -27.1600    0.0000 C   0  0
   36.6800  -24.4300    0.0000 C   0  0
   48.6500  -24.2900    0.0000 C   0  0
   39.2000  -27.9300    0.0000 C   0  0  2  0  0  0
   46.3400  -27.7900    0.0000 C   0  0  1  0  0  0
   45.1500  -25.7600    0.0000 O   0  0
   35.4900  -25.2000    0.0000 C   0  0  2  0  0  0
   49.9100  -24.9900    0.0000 C   0  0
   39.2000  -29.3300    0.0000 C   0  0
   37.9400  -27.2300    0.0000 C   0  0
   47.5300  -27.0900    0.0000 N   0  0
   35.4900  -27.2300    0.0000 C   0  0  2  0  0  0
   34.2300  -24.5000    0.0000 O   0  0
   49.9100  -27.0900    0.0000 C   0  0  2  0  0  0
   37.9400  -30.0300    0.0000 C   0  0
   40.3900  -30.0300    0.0000 C   0  0
   36.7500  -27.9300    0.0000 N   0  0
   48.7200  -27.7900    0.0000 C   0  0
   34.3000  -28.0000    0.0000 C   0  0
   37.9400  -31.4300    0.0000 C   0  0
   40.3900  -31.4300    0.0000 C   0  0
   48.7200  -29.1900    0.0000 O   0  0
   34.3000  -29.3300    0.0000 N   0  0
   33.0400  -27.3000    0.0000 O   0  0
   36.7500  -32.1300    0.0000 C   0  0
   39.2000  -32.1300    0.0000 C   0  0
   35.5600  -30.0300    0.0000 C   0  0  2  0  0  0
   35.5600  -31.4300    0.0000 C   0  0
   36.7500  -33.5300    0.0000 C   0  0
   39.2000  -33.5300    0.0000 O   0  0
   33.2500  -31.4300    0.0000 C   0  0
   34.4400  -32.1300    0.0000 C   0  0
   35.6300  -34.2300    0.0000 C   0  0
   38.0100  -34.2300    0.0000 O   0  0
   31.8500  -31.4300    0.0000 O   0  0
   33.2500  -32.8300    0.0000 O   0  0
   34.4400  -33.5300    0.0000 C   0  0
   33.1800  -34.3000    0.0000 O   0  0
   38.0100  -35.6300    0.0000 C   0  0  2  0  0  0
   46.3400  -29.1900    0.0000 C   0  0
   45.1500  -29.8900    0.0000 C   0  0
   45.1500  -31.2900    0.0000 C   0  0
   46.3400  -31.9900    0.0000 C   0  0
   47.5300  -31.2900    0.0000 C   0  0
   47.5300  -29.8900    0.0000 C   0  0
   43.9600  -31.9900    0.0000 O   0  0
   37.9400  -25.8300    0.0000 O   0  0
   48.7453  -31.9851    0.0000 O   0  0
   48.7511  -33.3897    0.0000 C   0  0
   47.5185  -34.1086    0.0000 C   0  0
   47.5246  -35.5085    0.0000 C   0  0
   48.7401  -36.2032    0.0000 C   0  0
   49.9728  -35.4843    0.0000 C   0  0
   49.9666  -34.0843    0.0000 C   0  0
   46.3038  -33.4144    0.0000 O   0  0
   51.1962  -36.1835    0.0000 C   0  0  2  0  0  0
   52.3831  -35.4911    0.0000 C   0  0
   53.5807  -36.1756    0.0000 O   0  0
   52.3853  -27.7851    0.0000 N   0  0
   51.2025  -37.5896    0.0000 N   0  0
   42.5986  -19.8804    0.0000 O   0  0
   47.4479  -19.7447    0.0000 C   0  0
   42.5725  -17.0746    0.0000 N   0  0
   48.6552  -19.0110    0.0000 O   0  0
   45.0906  -15.6113    0.0000 O   0  0
   47.3821  -16.9599    0.0000 O   0  0
   35.4424  -22.2600    0.0000 O   0  0
   35.4424  -20.8600    0.0000 C   0  0  1  0  0  0
   34.2300  -20.1600    0.0000 C   0  0  2  0  0  0
   33.0176  -20.8600    0.0000 C   0  0  1  0  0  0
   33.0176  -22.2600    0.0000 C   0  0  1  0  0  0
   36.6379  -20.1696    0.0000 C   0  0
   31.8221  -20.1696    0.0000 O   0  0
   34.2300  -18.7600    0.0000 O   0  0
   31.8221  -22.9504    0.0000 N   0  0
   31.8220  -24.3597    0.0000 C   0  0
   30.6306  -25.0478    0.0000 C   0  0
   33.0554  -25.0721    0.0000 O   0  0
   37.8253  -20.8551    0.0000 O   0  0
   36.7976  -36.3300    0.0000 C   0  0  2  0  0  0
   36.7976  -37.7300    0.0000 C   0  0  2  0  0  0
   38.0100  -38.4300    0.0000 C   0  0  1  0  0  0
   39.2224  -37.7300    0.0000 C   0  0  2  0  0  0
   39.2224  -36.3300    0.0000 O   0  0
   38.0100  -39.8300    0.0000 O   0  0
   35.6021  -35.6396    0.0000 O   0  0
   40.4179  -38.4204    0.0000 C   0  0
   35.6021  -38.4204    0.0000 O   0  0
   41.6053  -37.7349    0.0000 O   0  0
   42.5413  -15.6801    0.0000 C   0  0
   41.3279  -15.0152    0.0000 C   0  0
   43.7514  -14.9448    0.0000 O   0  0
   40.0954  -15.7634    0.0000 C   0  0
   38.8736  -15.0933    0.0000 C   0  0
   37.6476  -15.8371    0.0000 C   0  0
   36.4227  -15.1649    0.0000 C   0  0
   35.1979  -15.9077    0.0000 C   0  0
   33.9727  -15.2350    0.0000 C   0  0
   32.7478  -15.9775    0.0000 C   0  0
   33.9428  -13.8600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
 18 23  1  0
 18 24  1  1
 19 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  2  0
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 22 30  1  0
 23 31  1  0
 23 32  2  0
 24 33  1  0
 25 34  1  0
 28 35  1  0
 36 31  1  6
 33 37  1  0
 33 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 41 47  1  0
 41 48  2  0
 42 49  1  0
 43 50  1  0
 44 51  1  0
 47 52  2  0
 48 53  1  0
 50 54  2  0
 51 55  1  0
 51 56  2  0
 52 57  1  0
 52 58  1  0
 59 55  1  0
 57 60  2  0
 57 61  1  0
 58 62  1  0
 59 63  1  1
 60 64  1  0
 61 65  2  0
 61 66  1  0
 63 67  1  0
 63 68  2  0
 64 69  2  0
 69 70  1  0
 13 15  2  0
 27 34  2  0
 30 35  2  0
 44 49  1  6
 46 50  1  0
 53 58  2  0
 59 60  1  0
 65 69  1  0
 71 66  1  1
  8  9  1  0
  8 10  2  0
 37 72  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 11 15  1  0
 74 78  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 42 79  2  0
  7 45  1  1
 76 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 81 86  1  0
 82 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  2  0
 46 91  1  1
 88 92  1  6
 91 89  1  0
  8 93  1  0
  1 93  1  1
  3 94  1  1
  6 95  1  6
 94 96  1  0
  5 97  1  1
  4 98  1  6
  7 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
  7103  1  0
100104  1  1
102105  1  1
101106  1  6
103107  1  6
107108  1  0
108109  1  0
108110  2  0
104111  1  0
 71112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
 71116  1  0
114117  1  1
112118  1  6
115119  1  6
113120  1  6
119121  1  0
 95122  1  0
122123  1  0
122124  2  0
123125  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
130132  1  0
M  END
> <Source_Id>
C12046

> <Synonyms>
Teicoplanin A2-2
 Teichomycin A2 factor 2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teicoplanin A2-2

> <Canonical_Smiles>
CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[
C@H](O)[C@H]%10NC(=O)C)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(=O)O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl

> <MMDid>
8927

> <Molecular_Formula>
C88H97Cl2N9O33

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
9

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1877.55659142

$$$$

  SciTegic01210910582D

 37 43  0  0  0  0            999 V2000
    4.6827   -3.8703    0.0000 O   0  0
    4.2702   -4.5847    0.0000 C   0  0
    0.1375   -4.1708    0.0000 C   0  0
    0.1375   -4.9958    0.0000 C   0  0
    0.8537   -5.4083    0.0000 C   0  0
    0.8537   -3.7583    0.0000 C   0  0
    1.5657   -4.1708    0.0000 C   0  0
    1.5668   -4.9958    0.0000 C   0  0
    2.2818   -5.4074    0.0000 C   0  0
    2.2796   -3.7574    0.0000 C   0  0
    2.9946   -4.1690    0.0000 C   0  0
    2.9939   -4.9982    0.0000 C   0  0
    3.7823   -5.2552    0.0000 C   0  0
    3.7835   -3.9135    0.0000 O   0  0
    5.5077   -3.8703    0.0000 C   0  0
    5.9161   -4.5853    0.0000 C   0  0
    6.7395   -4.5892    0.0000 C   0  0
    5.9227   -3.1590    0.0000 C   0  0
    6.7462   -3.1629    0.0000 C   0  0
    7.1526   -3.8754    0.0000 C   0  0
    7.9728   -3.8797    0.0000 C   0  0
    8.3867   -3.1715    0.0000 C   0  0
    7.9803   -2.4590    0.0000 O   0  0
    7.1600   -2.4547    0.0000 C   0  0
    9.2116   -3.1758    0.0000 C   0  0
    6.7513   -1.7381    0.0000 O   0  0
    0.8547   -2.9333    0.0000 O   0  0
    0.8545   -6.2333    0.0000 O   0  0
    2.2815   -6.2324    0.0000 O   0  0
    2.2786   -2.9324    0.0000 O   0  0
    3.7750   -6.0792    0.0000 O   0  0
    5.5077   -5.2992    0.0000 C   0  0
    4.6820   -5.3029    0.0000 C   0  0
    5.1026   -6.0166    0.0000 O   0  0
    5.5136   -2.4427    0.0000 O   0  0
   -0.5768   -3.7580    0.0000 O   0  0
   -1.2914   -4.1701    0.0000 C   0  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 32 16  1  0
 15  1  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 10  7  1  0
 22 25  1  0
  1  2  1  0
 24 26  2  0
  3 36  1  0
  3  4  2  0
  6 27  2  0
  4  5  1  0
  5 28  2  0
  5  8  1  0
  9 29  1  0
 11 12  1  0
 10 30  1  0
 12 13  1  0
 13 31  1  0
 13  2  1  0
  2 14  1  0
 14 11  1  0
 32 33  1  0
 32 34  1  0
 34 33  1  0
  7  6  1  0
 18 35  1  0
  6  3  1  0
  2 33  1  0
 36 37  1  0
M  END
> <Source_Id>
C12048
LMPK13020001

> <Synonyms>
Griseorhodin A
LMPK13020001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Griseorhodin A

> <Canonical_Smiles>
COC1=CC(=O)c2c(O)c3C(O)C4(Oc5c(O)c6C(=O)OC(=Cc6cc5C7OC47)C)Oc3c(O)c2C1=O

> <MMDid>
8928

> <Molecular_Formula>
C25H16O12

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.06418

$$$$

  SciTegic01210910582D

 48 54  0  0  0  0            999 V2000
   26.7092  -11.2886    0.0000 C   0  0
   27.1508   -9.9764    0.0000 O   0  0
   26.0246   -9.1550    0.0000 C   0  0
   24.9062   -9.9764    0.0000 O   0  0
   25.3328  -11.2886    0.0000 C   0  0  1  0  0  0
   20.9335  -12.9985    0.0000 C   0  0
   21.3752  -11.6863    0.0000 C   0  0
   20.2490  -10.8649    0.0000 C   0  0
   19.1306  -11.6863    0.0000 C   0  0  2  0  0  0
   19.5572  -12.9985    0.0000 C   0  0  2  0  0  0
   23.8328  -12.3620    0.0000 C   0  0
   22.5669  -12.0172    0.0000 C   0  0
   23.8347  -14.3551    0.0000 C   0  0
   22.6470  -14.3764    0.0000 C   0  0
   21.3937  -14.3743    0.0000 C   0  0
   25.1715  -12.7213    0.0000 C   0  0  2  0  0  0
   25.1607  -14.0688    0.0000 C   0  0  2  0  0  0
   26.3339  -13.3970    0.0000 O   0  0
   26.0221   -7.7131    0.0000 O   0  0
   17.7115  -11.2443    0.0000 O   0  0
   17.7438   -9.8013    0.0000 C   0  0
   16.4866   -9.0929    0.0000 C   0  0
   16.4734   -7.6511    0.0000 C   0  0
   15.2177   -6.9427    0.0000 C   0  0
   13.9776   -7.6761    0.0000 C   0  0
   13.9907   -9.1179    0.0000 C   0  0
   15.2465   -9.8263    0.0000 C   0  0
   18.9852   -9.0679    0.0000 O   0  0
   17.7150   -6.9177    0.0000 O   0  0
   12.7493   -9.8513    0.0000 C   0  0
   12.7171  -11.2931    0.0000 C   0  0
   15.2611  -11.2681    0.0000 C   0  0
   14.0195  -12.0014    0.0000 C   0  0
   13.9873  -13.4433    0.0000 O   0  0
   11.4936   -9.1429    0.0000 C   0  0
   15.2899  -14.1516    0.0000 C   0  0
   18.7100  -14.1649    0.0000 O   0  0
   18.7133  -15.5867    0.0000 C   0  0  2  0  0  0
   17.5026  -16.2895    0.0000 C   0  0  1  0  0  0
   17.5059  -17.6895    0.0000 C   0  0  2  0  0  0
   18.7200  -18.3867    0.0000 C   0  0  2  0  0  0
   19.9308  -17.6838    0.0000 C   0  0  2  0  0  0
   19.9274  -16.2838    0.0000 O   0  0
   16.2853  -15.5906    0.0000 N   0  0
   15.0773  -16.2919    0.0000 C   0  0
   18.7233  -19.7866    0.0000 O   0  0
   16.2920  -18.3943    0.0000 O   0  0
   21.1430  -18.3798    0.0000 C   0  0
 22 23  2  0
 22 27  1  0
 12  7  1  0
 23 24  1  0
 17 13  1  0
 24 25  2  0
 13 14  3  0
 25 26  1  0
  6 15  2  0
 26 27  2  0
 15 14  1  0
 21 28  2  0
  6  7  1  0
 23 29  1  0
  7  8  2  0
 26 30  1  0
  8  9  1  0
 30 31  2  0
 10  6  1  0
 27 32  1  0
  9 10  1  0
 32 33  2  0
 31 33  1  0
  5  1  1  0
 33 34  1  0
  5  4  1  6
 30 35  1  0
 16 17  1  0
 34 36  1  0
 16 18  1  6
 17 18  1  6
 16  5  1  0
  1  2  1  0
  3 19  2  0
  2  3  1  0
  9 20  1  6
  3  4  1  0
 20 21  1  0
 16 11  1  0
 21 22  1  0
 11 12  3  0
 10 37  1  1
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 43  1  0
 39 44  1  1
 44 45  1  0
 41 46  1  6
 40 47  1  6
 42 48  1  6
M  END
> <Source_Id>
C12049

> <Synonyms>
Neocarzinostatin chromophore

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neocarzinostatin chromophore

> <Canonical_Smiles>
CN[C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C@@]6(O[C@@H]6C#C\C=C\2/5)[C@H]7COC(=O)O7)O[C@H](C)[C@H](O)[C@@H]1O

> <MMDid>
8929

> <Molecular_Formula>
C35H33NO12

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.200279

$$$$

  SciTegic01210910582D

111123  0  0  1  0            999 V2000
   18.1291  -15.8958    0.0000 C   0  0  2  0  0  0
   17.7209  -16.6083    0.0000 C   0  0
   17.7127  -15.1839    0.0000 C   0  0  2  0  0  0
   16.8920  -15.1886    0.0000 C   0  0  1  0  0  0
   16.4837  -15.9052    0.0000 O   0  0
   16.9001  -16.6130    0.0000 C   0  0  2  0  0  0
   16.0791  -18.0375    0.0000 C   0  0  2  0  0  0
   15.2583  -18.0333    0.0000 C   0  0
   14.8464  -18.7415    0.0000 C   0  0  1  0  0  0
   15.2511  -19.4540    0.0000 O   0  0
   16.0719  -19.4581    0.0000 C   0  0  1  0  0  0
   16.4880  -18.7499    0.0000 C   0  0  1  0  0  0
   14.0282  -17.3124    0.0000 C   0  0  2  0  0  0
   13.6115  -16.6041    0.0000 C   0  0
   12.7868  -16.6066    0.0000 C   0  0
   12.3786  -17.3174    0.0000 O   0  0
   12.7911  -18.0341    0.0000 C   0  0  1  0  0  0
   13.6159  -18.0316    0.0000 C   0  0  1  0  0  0
   11.7572  -15.7223    0.0000 C   0  0  2  0  0  0
   12.4586  -15.3020    0.0000 C   0  0  2  0  0  0
   11.7684  -16.5430    0.0000 O   0  0
   13.1744  -15.7007    0.0000 O   0  0
   19.4361  -11.5483    0.0000 C   0  0  2  0  0  0
   19.8445  -12.2609    0.0000 C   0  0  1  0  0  0
   20.6615  -12.2636    0.0000 C   0  0  2  0  0  0
   21.0701  -11.5536    0.0000 C   0  0  1  0  0  0
   20.6660  -10.8495    0.0000 C   0  0
   19.8490  -10.8469    0.0000 O   0  0
   19.4297  -12.9699    0.0000 O   0  0
   21.0675  -12.9751    0.0000 O   0  0
   20.2731  -13.5484    0.0000 C   0  0
   18.1658  -12.0297    0.0000 C   0  0  1  0  0  0
   18.1416  -11.2130    0.0000 C   0  0  1  0  0  0
   18.8940  -12.4174    0.0000 O   0  0
   18.8374  -10.7804    0.0000 O   0  0
   11.0667  -11.2041    0.0000 C   0  0  2  0  0  0
   11.0667  -12.0250    0.0000 C   0  0  1  0  0  0
   11.7787  -12.4375    0.0000 C   0  0  2  0  0  0
   12.4866  -12.0250    0.0000 C   0  0  2  0  0  0
   12.4866  -11.2041    0.0000 C   0  0  1  0  0  0
   11.7787  -10.7958    0.0000 O   0  0
   13.1971  -10.7964    0.0000 O   0  0
   13.9113  -11.2052    0.0000 C   0  0
   13.9074  -12.0249    0.0000 C   0  0  1  0  0  0
   14.6175  -12.4380    0.0000 C   0  0
   15.3239  -12.0260    0.0000 C   0  0  1  0  0  0
   15.3245  -11.2051    0.0000 O   0  0
   14.6187  -10.7963    0.0000 C   0  0  2  0  0  0
   16.0380  -12.4390    0.0000 O   0  0
   16.7486  -12.0271    0.0000 C   0  0  1  0  0  0
   17.4552  -12.4416    0.0000 C   0  0  2  0  0  0
   17.4564  -10.7999    0.0000 C   0  0
   16.7458  -11.2077    0.0000 O   0  0
   21.8910  -11.5562    0.0000 O   0  0
   22.3013  -12.2679    0.0000 C   0  0
   23.1221  -12.2705    0.0000 C   0  0
   21.8865  -12.9810    0.0000 O   0  0
   23.5290  -12.9833    0.0000 C   0  0
   24.3498  -12.9859    0.0000 C   0  0
   24.7647  -12.2728    0.0000 C   0  0
   24.3543  -11.5611    0.0000 C   0  0
   23.5336  -11.5585    0.0000 C   0  0
   23.1177  -13.6919    0.0000 C   0  0
   23.1215  -10.8522    0.0000 O   0  0
   25.5854  -12.2754    0.0000 O   0  0
   12.9750  -12.3125    0.0000 O   0  0
   13.5291  -12.8126    0.0000 O   0  0
   14.6169  -13.2588    0.0000 O   0  0
   15.3226  -13.6676    0.0000 C   0  0
   14.6180   -9.9755    0.0000 C   0  0
   15.3237   -9.5623    0.0000 O   0  0
   16.0385   -9.9742    0.0000 C   0  0
   17.4530  -13.2624    0.0000 O   0  0
   10.3524  -12.4379    0.0000 O   0  0
    9.6461  -12.0258    0.0000 C   0  0
   10.3524  -10.7955    0.0000 C   0  0
   11.7708  -13.2583    0.0000 O   0  0
   11.7666  -14.0791    0.0000 C   0  0  2  0  0  0
   11.0543  -14.4839    0.0000 O   0  0
   11.0501  -15.3047    0.0000 C   0  0  2  0  0  0
   12.4749  -14.4911    0.0000 C   0  0  1  0  0  0
   13.1873  -14.0864    0.0000 O   0  0
   10.3336  -15.7136    0.0000 C   0  0
   14.8491  -17.3099    0.0000 O   0  0
   12.3850  -18.7456    0.0000 C   0  0
   13.1667  -14.8875    0.0000 C   0  0
   14.0305  -18.7406    0.0000 O   0  0
   16.4952  -17.3251    0.0000 O   0  0
   16.3183  -20.1289    0.0000 C   0  0
   17.3131  -18.7540    0.0000 O   0  0
   17.7178  -19.4665    0.0000 C   0  0
   18.5386  -19.4706    0.0000 C   0  0
   17.3059  -20.1746    0.0000 O   0  0
   18.9443  -20.1798    0.0000 C   0  0
   19.7652  -20.1840    0.0000 C   0  0
   20.1771  -19.4758    0.0000 C   0  0
   19.7724  -18.7634    0.0000 C   0  0
   18.9515  -18.7592    0.0000 C   0  0
   20.9979  -19.4800    0.0000 O   0  0
   20.1699  -20.9005    0.0000 Cl  0  0
   18.5277  -20.8919    0.0000 O   0  0
   17.7069  -20.8871    0.0000 C   0  0
   18.1210  -14.4713    0.0000 O   0  0
   16.4796  -14.4807    0.0000 C   0  0
   18.7083  -15.3083    0.0000 C   0  0
   18.9417  -14.4709    0.0000 C   0  0
   20.1843  -18.0552    0.0000 Cl  0  0
   18.5407  -18.0479    0.0000 C   0  0
   18.8092  -16.3526    0.0000 N   0  3
   18.8051  -17.1735    0.0000 O   0  0
   19.5681  -16.0388    0.0000 O   0  5
 52 53  1  0
 53 50  1  0
 24 25  1  0
 26 54  1  1
 25 26  1  0
 54 55  1  0
 26 27  1  0
 55 56  1  0
 27 28  1  0
 55 57  2  0
 28 23  1  0
  1  3  1  0
 24 29  1  1
  3  4  1  0
 25 30  1  6
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 56  1  0
  4  5  1  0
 58 63  1  0
 29 31  1  0
 62 64  1  0
 30 31  1  0
 60 65  1  0
 13 14  1  0
 39 66  1  6
 14 15  1  0
 44 67  1  1
 32 33  1  0
 45 68  1  0
 15 16  1  0
 68 69  1  0
 32 34  1  1
 48 70  1  1
 16 17  1  0
 70 71  1  0
 33 35  1  6
 71 72  1  0
 34 23  1  0
 51 73  1  1
 23 35  1  6
 37 74  1  1
 17 18  1  0
 74 75  1  0
 18 13  1  0
 36 76  1  1
  5  6  1  0
 38 77  1  6
  7  8  1  0
 78 77  1  1
 19 20  1  0
  8  9  1  0
 36 37  1  0
 78 79  1  0
 79 80  1  0
 80 19  1  0
 20 81  1  0
 81 78  1  0
 37 38  1  0
 81 82  1  1
 38 39  1  0
 80 83  1  1
 39 40  1  0
 13 84  1  1
 40 41  1  0
 17 85  1  1
 41 36  1  0
 20 86  1  6
 19 21  1  6
 18 87  1  6
  9 87  1  1
 40 42  1  1
  7 88  1  1
  6 88  1  1
  9 10  1  0
 11 89  1  1
 42 43  1  0
 12 90  1  6
 20 22  1  1
 90 91  1  0
 21 15  1  0
 91 92  1  0
 22 15  1  0
 91 93  2  0
 10 11  1  0
 11 12  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 92 94  2  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  2  0
 98 92  1  0
 46 47  1  0
 96 99  1  0
 47 48  1  0
 95100  1  0
 48 43  1  0
 94101  1  0
 12  7  1  0
101102  1  0
 46 49  1  1
  3103  1  6
  6  2  1  0
  4104  1  1
 50 49  1  6
  1105  1  6
103106  1  0
  2  1  1  0
 97107  1  0
 23 24  1  0
 98108  1  0
 50 51  1  0
 51 32  1  0
109110  2  0
 33 52  1  0
109111  1  0
  1109  1  1
M  CHG  2 109   1 111  -1
M  END
> <Source_Id>
C12050

> <Synonyms>
Everninomycin
 Everninomicin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Everninomycin

> <Canonical_Smiles>
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6OCO[C@@H]46)O[C@H]3[C@H]2O)C(OC)[C@@H](O)C1O[C@@H]7O[C@H](C)[C@H](OC)[C@@H](O[C@@H]8O[C@H](C)[C@H]9OC%10(C[C@@H](O)[C@H]
(O[C@H]%11C[C@@H](O[C@@H]%12C[C@@](C)([C@@H](OC)[C@H](C)O%12)[N+](=O)[O-])[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(C)[C@@H]8O)[C@H]7O

> <MMDid>
8930

> <Molecular_Formula>
C70H97Cl2NO38

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
1

> <O_Count>
38

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1629.50657442

$$$$

  SciTegic01210910582D

 76 83  0  0  1  0            999 V2000
    5.7508   -7.0640    0.0000 C   0  0
    6.4633   -6.6515    0.0000 C   0  0
    7.1758   -7.0640    0.0000 N   0  0
    7.8883   -6.6515    0.0000 C   0  0
    8.6008   -7.0640    0.0000 C   0  0
    9.3133   -6.6515    0.0000 N   0  0
   10.0258   -7.0640    0.0000 C   0  0
   10.7383   -6.6515    0.0000 C   0  0  2  0  0  0
   11.4508   -7.0640    0.0000 C   0  0
    2.8681  -18.3167    0.0000 C   0  0
    2.2738  -18.8931    0.0000 C   0  0
    3.4403  -18.9109    0.0000 C   0  0
    2.8999  -13.7417    0.0000 C   0  0
    3.6124  -14.1501    0.0000 C   0  0  2  0  0  0
    4.3249  -13.7376    0.0000 C   0  0  1  0  0  0
    5.0374  -14.1459    0.0000 C   0  0
    3.4500  -16.9042    0.0000 C   0  0
    4.2068  -17.2368    0.0000 S   0  0
    4.7569  -16.6219    0.0000 C   0  0
    4.3421  -15.9089    0.0000 C   0  0
    3.5357  -16.0829    0.0000 N   0  0
    4.6752  -15.1541    0.0000 C   0  0
    1.1166  -16.9125    0.0000 C   0  0
    0.8041  -12.4251    0.0000 N   0  0
    1.0609  -11.6409    0.0000 C   0  0
    0.3916  -11.1542    0.0000 S   0  0
   -0.2776  -11.6409    0.0000 C   0  0
   -0.0209  -12.4251    0.0000 C   0  0
    2.4874  -12.4667    0.0000 C   0  0
    1.8141  -12.9534    0.0000 C   0  0
    2.0708  -13.7417    0.0000 S   0  0
    3.1567  -12.9534    0.0000 N   0  0
    2.4886  -11.6417    0.0000 C   0  0
    3.2043  -11.2313    0.0000 N   0  0
    3.2055  -10.4063    0.0000 C   0  0
    2.4916   -9.9928    0.0000 C   0  0
    1.7766  -10.4043    0.0000 C   0  0
    1.7754  -11.2293    0.0000 C   0  0
   -0.2417  -13.2209    0.0000 C   0  0
   -0.9584  -13.6292    0.0000 N   0  0
   -1.3750  -14.3417    0.0000 C   0  0  1  0  0  0
   -2.2000  -14.3371    0.0000 C   0  0  2  0  0  0
   -2.6165  -15.0493    0.0000 O   0  0
   -2.6085  -13.6204    0.0000 C   0  0
   -0.9665  -15.0585    0.0000 C   0  0
   -1.3834  -15.7709    0.0000 N   0  0
   -0.9750  -16.4877    0.0000 C   0  0
   -1.3917  -17.1998    0.0000 C   0  0
   -2.2167  -17.1950    0.0000 C   0  0
   -0.1415  -15.0631    0.0000 O   0  0
    0.4091  -13.7278    0.0000 O   0  0
   -0.1500  -16.4925    0.0000 C   0  0
    0.3317  -17.1633    0.0000 N   0  0
    1.1225  -16.0879    0.0000 C   0  0
    0.3394  -15.8284    0.0000 S   0  0
    1.7000  -17.4959    0.0000 C   0  0
    2.2833  -16.9084    0.0000 N   0  0
    2.8666  -17.4917    0.0000 C   0  0  2  0  0  0
    3.8208  -14.9459    0.0000 N   0  0
    1.7014  -18.3209    0.0000 O   0  0
    4.3231  -12.9126    0.0000 O   0  0
    3.9206   -9.9949    0.0000 C   0  0
    4.6731  -10.3271    0.0000 S   0  0
    5.2260   -9.7147    0.0000 C   0  0
    4.8145   -8.9997    0.0000 C   0  0
    4.0073   -9.1701    0.0000 N   0  0
    5.0250   -8.1959    0.0000 C   0  0
    5.7990   -7.8936    0.0000 N   0  0
    4.9469   -6.8537    0.0000 C   0  0
    4.4983   -7.5531    0.0000 S   0  0
    6.4633   -5.8265    0.0000 O   0  0
    7.8883   -5.8265    0.0000 C   0  0
    7.1738   -5.4140    0.0000 C   0  0
    8.6008   -7.8890    0.0000 O   0  0
   10.7383   -5.8265    0.0000 O   0  0
    5.4152  -14.7893    0.0000 O   0  0
 21 17  2  0
 41 40  1  6
  5  6  1  0
 41 42  1  0
 20 22  1  0
 42 43  1  6
  1  2  1  0
 42 44  1  0
  6  7  1  0
 41 45  1  0
 13 14  1  0
 45 46  1  0
  3  4  1  0
 46 47  1  0
 14 15  1  0
 47 48  2  0
  7  8  1  0
 48 49  1  0
 24 25  2  0
 45 50  2  0
 25 26  1  0
 39 51  2  0
 26 27  1  0
 47 52  1  0
 27 28  2  0
 28 24  1  0
 15 16  1  0
 52 53  2  0
 53 23  1  0
 23 54  2  0
 54 55  1  0
 55 52  1  0
 23 56  1  0
 56 57  1  0
  8  9  1  0
 58 57  1  1
 58 17  1  0
 29 30  2  0
 14 59  1  6
 59 22  1  0
 58 10  1  0
 31 13  1  0
 56 60  2  0
 32 29  1  0
 15 61  1  6
  4  5  1  0
 35 62  1  0
 29 33  1  0
 12 10  1  0
  2  3  1  0
 10 11  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 62  2  0
 17 18  1  0
 65 67  1  0
 18 19  1  0
 33 34  2  0
 34 35  1  0
 67 68  2  0
 68  1  1  0
  1 69  2  0
 69 70  1  0
 70 67  1  0
 35 36  2  0
  2 71  2  0
 36 37  1  0
  4 72  2  0
 37 38  2  0
 72 73  1  0
 38 33  1  0
  5 74  2  0
 38 25  1  0
  8 75  1  1
 32 13  2  0
 30 31  1  0
 19 20  2  0
 22 76  2  0
 28 39  1  0
 20 21  1  0
 39 40  1  0
M  END
> <Source_Id>
C12051

> <Synonyms>
Micrococcin
 Micrococcin P1
 BRN1070340

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Micrococcin

> <Canonical_Smiles>
C\C=C(/NC(=O)c1csc(n1)c2csc(n2)c3ccc4c5nc(cs5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)\c6nc(cs6)C(=O)N[C@H](C(C)C)c7nc(cs7)C(=O)N[C@@H]([C@@H](C)O)c8nc(cs8)c4n3)\C(=O)NC[C@H](C)O

> <MMDid>
8931

> <Molecular_Formula>
C48H49N13O9S6

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
13

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1143.210048

$$$$

  SciTegic01210910582D

 76 83  0  0  1  0            999 V2000
    5.7509   -7.0640    0.0000 C   0  0
    6.4634   -6.6515    0.0000 C   0  0
    7.1759   -7.0640    0.0000 N   0  0
    7.8884   -6.6515    0.0000 C   0  0
    8.6009   -7.0640    0.0000 C   0  0
    9.3134   -6.6515    0.0000 N   0  0
   10.0259   -7.0640    0.0000 C   0  0
   10.7384   -6.6515    0.0000 C   0  0  2  0  0  0
   11.4509   -7.0640    0.0000 C   0  0
    2.8682  -18.3167    0.0000 C   0  0
    2.2739  -18.8931    0.0000 C   0  0
    3.4404  -18.9109    0.0000 C   0  0
    2.9000  -13.7417    0.0000 C   0  0
    3.6125  -14.1501    0.0000 C   0  0  2  0  0  0
    4.3250  -13.7376    0.0000 C   0  0
    5.0375  -14.1459    0.0000 C   0  0
    3.4501  -16.9042    0.0000 C   0  0
    4.2069  -17.2368    0.0000 S   0  0
    4.7570  -16.6219    0.0000 C   0  0
    4.3422  -15.9089    0.0000 C   0  0
    3.5358  -16.0829    0.0000 N   0  0
    4.6753  -15.1541    0.0000 C   0  0
    1.1167  -16.9125    0.0000 C   0  0
    0.8042  -12.4251    0.0000 N   0  0
    1.0610  -11.6409    0.0000 C   0  0
    0.3917  -11.1542    0.0000 S   0  0
   -0.2775  -11.6409    0.0000 C   0  0
   -0.0208  -12.4251    0.0000 C   0  0
    2.4875  -12.4667    0.0000 C   0  0
    1.8142  -12.9534    0.0000 C   0  0
    2.0709  -13.7417    0.0000 S   0  0
    3.1568  -12.9534    0.0000 N   0  0
    2.4887  -11.6417    0.0000 C   0  0
    3.2044  -11.2313    0.0000 N   0  0
    3.2056  -10.4063    0.0000 C   0  0
    2.4917   -9.9928    0.0000 C   0  0
    1.7767  -10.4043    0.0000 C   0  0
    1.7755  -11.2293    0.0000 C   0  0
   -0.2416  -13.2209    0.0000 C   0  0
   -0.9583  -13.6292    0.0000 N   0  0
   -1.3749  -14.3417    0.0000 C   0  0  1  0  0  0
   -2.1999  -14.3371    0.0000 C   0  0  2  0  0  0
   -2.6164  -15.0493    0.0000 O   0  0
   -2.6084  -13.6204    0.0000 C   0  0
   -0.9664  -15.0585    0.0000 C   0  0
   -1.3833  -15.7709    0.0000 N   0  0
   -0.9749  -16.4877    0.0000 C   0  0
   -1.3916  -17.1998    0.0000 C   0  0
   -2.2166  -17.1950    0.0000 C   0  0
   -0.1414  -15.0631    0.0000 O   0  0
    0.4092  -13.7278    0.0000 O   0  0
   -0.1499  -16.4925    0.0000 C   0  0
    0.3318  -17.1633    0.0000 N   0  0
    1.1226  -16.0879    0.0000 C   0  0
    0.3395  -15.8284    0.0000 S   0  0
    1.7001  -17.4959    0.0000 C   0  0
    2.2834  -16.9084    0.0000 N   0  0
    2.8667  -17.4917    0.0000 C   0  0  2  0  0  0
    3.8209  -14.9459    0.0000 N   0  0
    1.7015  -18.3209    0.0000 O   0  0
    4.3232  -12.9126    0.0000 C   0  0
    3.9207   -9.9949    0.0000 C   0  0
    4.6732  -10.3271    0.0000 S   0  0
    5.2261   -9.7147    0.0000 C   0  0
    4.8146   -8.9997    0.0000 C   0  0
    4.0074   -9.1701    0.0000 N   0  0
    5.0251   -8.1959    0.0000 C   0  0
    5.7991   -7.8936    0.0000 N   0  0
    4.9470   -6.8537    0.0000 C   0  0
    4.4984   -7.5531    0.0000 S   0  0
    6.4634   -5.8265    0.0000 O   0  0
    7.8884   -5.8265    0.0000 C   0  0
    7.1739   -5.4140    0.0000 C   0  0
    8.6009   -7.8890    0.0000 O   0  0
   10.7384   -5.8265    0.0000 O   0  0
    5.4153  -14.7893    0.0000 O   0  0
 21 17  2  0
 41 40  1  6
  5  6  1  0
 41 42  1  0
 20 22  1  0
 42 43  1  6
  1  2  1  0
 42 44  1  0
  6  7  1  0
 41 45  1  0
 13 14  1  0
 45 46  1  0
  3  4  1  0
 46 47  1  0
 14 15  1  0
 47 48  2  0
  7  8  1  0
 48 49  1  0
 24 25  2  0
 45 50  2  0
 25 26  1  0
 39 51  2  0
 26 27  1  0
 47 52  1  0
 27 28  2  0
 28 24  1  0
 15 16  1  0
 52 53  2  0
 53 23  1  0
 23 54  2  0
 54 55  1  0
 55 52  1  0
 23 56  1  0
 56 57  1  0
  8  9  1  0
 58 57  1  1
 58 17  1  0
 29 30  2  0
 14 59  1  6
 59 22  1  0
 58 10  1  0
 31 13  1  0
 56 60  2  0
 32 29  1  0
 15 61  1  0
  4  5  1  0
 35 62  1  0
 29 33  1  0
 12 10  1  0
  2  3  1  0
 10 11  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 62  2  0
 17 18  1  0
 65 67  1  0
 18 19  1  0
 33 34  2  0
 34 35  1  0
 67 68  2  0
 68  1  1  0
  1 69  2  0
 69 70  1  0
 70 67  1  0
 35 36  2  0
  2 71  2  0
 36 37  1  0
  4 72  2  0
 37 38  2  0
 72 73  1  0
 38 33  1  0
  5 74  2  0
 38 25  1  0
  8 75  1  1
 32 13  2  0
 30 31  1  0
 19 20  2  0
 22 76  2  0
 28 39  1  0
 20 21  1  0
 39 40  1  0
M  END
> <Source_Id>
C12052

> <Synonyms>
Thiocillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiocillin

> <Canonical_Smiles>
C\C=C(/NC(=O)c1csc(n1)c2csc(n2)c3ccc4c5nc(cs5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)\c6nc(cs6)C(=O)N[C@H](C(C)C)c7nc(cs7)C(=O)N[C@@H](C(C)C)c8nc(cs8)c4n3)\C(=O)NC[C@H](C)O

> <MMDid>
8932

> <Molecular_Formula>
C49H51N13O8S6

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
13

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.230783

$$$$

  SciTegic01210910582D

 82 91  0  0  1  0            999 V2000
   25.4872  -23.8292    0.0000 C   0  0  1  0  0  0
   26.6322  -23.3257    0.0000 C   0  0
   25.4731  -26.1502    0.0000 C   0  0
   28.3570   -9.3447    0.0000 C   0  0
   29.6353   -9.3447    0.0000 O   0  0
   30.2746   -8.1941    0.0000 N   0  0
   29.6353   -7.1074    0.0000 C   0  0
   28.3570   -7.1074    0.0000 C   0  0
   27.7177   -8.2579    0.0000 N   0  0
   30.2746   -6.0207    0.0000 O   0  0
   27.7177   -6.0207    0.0000 C   0  0
   22.2723  -22.8322    0.0000 C   0  0
   24.9571  -17.9102    0.0000 C   0  0
   21.6970  -15.8647    0.0000 N   0  0
   22.0805  -14.6502    0.0000 C   0  0
   21.0578  -13.9471    0.0000 S   0  0
   20.0350  -14.6502    0.0000 C   0  0
   20.4186  -15.8647    0.0000 C   0  0
   24.3178  -15.9287    0.0000 C   0  0
   23.2950  -16.6957    0.0000 C   0  0
   23.6786  -17.9102    0.0000 S   0  0
   25.4045  -16.6957    0.0000 N   0  0
   24.3178  -14.6502    0.0000 C   0  0
   25.4045  -14.0109    0.0000 N   0  0
   25.4045  -12.7326    0.0000 C   0  0
   24.3178  -12.0933    0.0000 C   0  0
   23.1672  -12.7326    0.0000 C   0  0
   23.1672  -14.0109    0.0000 C   0  0
   20.0350  -17.0792    0.0000 C   0  0
   18.9484  -17.7185    0.0000 N   0  0
   18.4370  -18.9330    0.0000 C   0  0  1  0  0  0
   17.1586  -18.9330    0.0000 C   0  0  2  0  0  0
   16.4554  -20.0836    0.0000 O   0  0
   16.5193  -17.9102    0.0000 C   0  0
   19.0762  -20.0196    0.0000 C   0  0
   18.4370  -21.1063    0.0000 N   0  0
   19.0762  -22.1930    0.0000 C   0  0
   18.4370  -23.3436    0.0000 C   0  0
   17.1586  -23.3436    0.0000 C   0  0
   20.3546  -20.0196    0.0000 O   0  0
   21.0578  -17.9102    0.0000 O   0  0
   20.3546  -22.1930    0.0000 C   0  0
   21.0578  -23.2158    0.0000 N   0  0
   22.2723  -21.5538    0.0000 C   0  0
   21.0578  -21.1703    0.0000 S   0  0
   26.4911  -12.0933    0.0000 C   0  0
   27.6418  -12.6686    0.0000 S   0  0
   28.5366  -11.7098    0.0000 C   0  0
   27.8975  -10.5592    0.0000 C   0  0
   26.6190  -10.8148    0.0000 N   0  0
   24.3178  -10.8148    0.0000 O   0  0
   23.3034  -23.5880    0.0000 C   0  0
   24.4623  -23.0778    0.0000 N   0  0
   23.2911  -24.8708    0.0000 O   0  0
   27.7342  -23.9687    0.0000 S   0  0
   28.6863  -23.1194    0.0000 C   0  0
   28.1726  -21.9513    0.0000 C   0  0
   26.9031  -22.0788    0.0000 N   0  0
   28.8180  -20.8453    0.0000 C   0  0
   30.0708  -20.8512    0.0000 O   0  0
   28.1801  -19.7283    0.0000 N   0  0
   25.6883  -19.8538    0.0000 C   0  0  1  0  0  0
   26.4521  -18.5047    0.0000 C   0  0
   27.6953  -18.4558    0.0000 S   0  0
   28.2807  -17.3438    0.0000 C   0  0
   29.5588  -17.3579    0.0000 C   0  0
   27.6223  -16.2392    0.0000 O   0  0
   26.5724  -26.8009    0.0000 C   0  0
   26.6286  -28.0738    0.0000 O   0  0
   32.5861  -24.7462    0.0000 C   0  0
   30.2883  -18.3852    0.0000 C   0  0
   31.4908  -18.0089    0.0000 C   0  0
   31.5046  -16.7489    0.0000 C   0  0
   30.3104  -16.3465    0.0000 N   0  0
   32.5910  -18.6600    0.0000 C   0  0
   33.7051  -18.0328    0.0000 C   0  0
   33.7187  -16.7728    0.0000 C   0  0
   32.6185  -16.1216    0.0000 C   0  0
   29.8855  -19.5793    0.0000 C   0  0
   27.6754  -26.1798    0.0000 C   0  0
   28.7871  -26.8379    0.0000 O   0  0
   27.6191  -24.8778    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  7 10  2  0
 42 43  2  0
 43 12  1  0
 12 44  2  0
 44 45  1  0
 45 42  1  0
  4  5  2  0
 25 46  1  0
  8 11  2  0
  6  7  1  0
 23 24  2  0
 24 25  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 46  2  0
 49  4  1  0
 22 13  2  0
 20 21  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 15  1  0
  7  8  1  0
 18 29  1  0
 14 15  2  0
 29 30  1  0
 15 16  1  0
 31 30  1  6
 16 17  1  0
 31 32  1  0
 17 18  2  0
 32 33  1  6
 18 14  1  0
 32 34  1  0
 31 35  1  0
  8  9  1  0
 35 36  1  0
 36 37  1  0
  9  4  1  0
 37 38  2  0
 19 20  2  0
 38 39  1  0
 21 13  1  0
 35 40  2  0
 22 19  1  0
 29 41  2  0
 37 42  1  0
 19 23  1  0
 26 51  1  0
 12 52  1  0
 52 53  1  0
 52 54  2  0
  1 53  1  1
  2 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
  2 58  2  0
 57 59  1  0
 59 60  2  0
 59 61  1  0
 13 62  1  0
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
  3 68  1  0
 68 69  1  0
 66 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 66 74  1  0
 72 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 73 78  2  0
 71 79  1  0
 75 70  1  0
 68 80  1  0
 80 81  1  0
 80 82  2  0
 81 70  1  0
M  END
> <Source_Id>
C12053

> <Synonyms>
Nosiheptide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nosiheptide

> <Canonical_Smiles>
C\C=C\1/NC(=O)[C@@H](NC(=O)c2csc(n2)c3cc(O)c(nc3c4csc(n4)[C@@H]5CSC(=O)c6[nH]c7cccc(COC(=O)C(O)C[C@@H](NC(=O)c8csc1n8)c9nc(cs9)C(=O)N5)c7c6C)c%10nc(cs%10)C(=O)NC(=C)C(=O)N)[C@@H](C)O

> <MMDid>
8933

> <Molecular_Formula>
C51H43N13O12S6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1221.147843

$$$$

  SciTegic01210910582D

114123  0  0  1  0            999 V2000
    3.4599  -12.4331    0.0000 C   0  0
    0.3291  -16.1292    0.0000 C   0  0
    0.5859  -15.3451    0.0000 C   0  0
   -0.0834  -14.8584    0.0000 S   0  0
   -0.7526  -15.3451    0.0000 C   0  0
   -0.4959  -16.1292    0.0000 N   0  0
    1.0458  -16.5417    0.0000 C   0  0
    1.7583  -16.1292    0.0000 N   0  0
    2.4708  -16.5375    0.0000 C   0  0  1  0  0  0
    3.1833  -16.1250    0.0000 C   0  0
    4.0083  -16.1251    0.0000 S   0  0
    4.2651  -15.3409    0.0000 C   0  0
    3.5958  -14.8542    0.0000 C   0  0
    2.9266  -15.3409    0.0000 N   0  0
   -1.8347  -12.4022    0.0000 C   0  0  1  0  0  0
   -1.8420  -11.5772    0.0000 C   0  0
   -2.5456  -12.8210    0.0000 O   0  0
   -1.1458  -12.8250    0.0000 C   0  0  2  0  0  0
    1.3666  -11.1126    0.0000 N   0  0
    1.6234  -10.3285    0.0000 C   0  0
    0.9541   -9.8417    0.0000 S   0  0
    0.2849  -10.3285    0.0000 C   0  0
    0.5416  -11.1126    0.0000 C   0  0
    3.0499  -11.1542    0.0000 C   0  0
    2.3766  -11.6410    0.0000 C   0  0
    2.6333  -12.4293    0.0000 S   0  0
    3.7192  -11.6410    0.0000 N   0  0
    3.0511  -10.3292    0.0000 C   0  0
    3.7668   -9.9189    0.0000 N   0  0
    3.7680   -9.0939    0.0000 C   0  0
    3.0541   -8.6803    0.0000 C   0  0
    2.3391   -9.0918    0.0000 C   0  0
    2.3379   -9.9168    0.0000 C   0  0  2  0  0  0
    0.3208  -11.9084    0.0000 C   0  0
    0.9716  -12.4154    0.0000 O   0  0
    4.4831   -8.6824    0.0000 C   0  0
    5.2356   -9.0146    0.0000 S   0  0
    5.7885   -8.4023    0.0000 C   0  0
    5.3770   -7.6873    0.0000 C   0  0
    4.5698   -7.8576    0.0000 N   0  0
   -0.4792  -12.1209    0.0000 N   0  0
    3.0500   -9.5000    0.0000 N   0  0
    2.4726  -17.3625    0.0000 C   0  0
    1.7591  -17.7766    0.0000 C   0  0
    3.1880  -17.7735    0.0000 C   0  0
    3.1833  -16.9417    0.0000 O   0  0
    3.1898  -18.5985    0.0000 O   0  0
    3.9016  -17.3594    0.0000 C   0  0
    1.0476  -17.3667    0.0000 O   0  0
   -1.4708  -14.9292    0.0000 C   0  0
   -1.4698  -14.1042    0.0000 N   0  0
   -2.1858  -15.3408    0.0000 C   0  0
   -2.8998  -14.9274    0.0000 C   0  0
   -0.7375  -13.5375    0.0000 C   0  0
    0.0875  -13.5375    0.0000 O   0  0
    5.3708   -6.8584    0.0000 C   0  0
    4.6533   -6.4512    0.0000 O   0  0
    6.0822   -6.4405    0.0000 N   0  0
    6.7997   -6.8477    0.0000 C   0  0
    7.5111   -6.4298    0.0000 C   0  0
    6.8059   -7.6727    0.0000 C   0  0
    8.2286   -6.8370    0.0000 N   0  0
    7.5049   -5.6049    0.0000 O   0  0
    8.9400   -6.4192    0.0000 C   0  0
    9.6575   -6.8263    0.0000 C   0  0
    8.9338   -5.5942    0.0000 C   0  0
    9.6637   -7.6513    0.0000 O   0  0
   10.3689   -6.4085    0.0000 N   0  0
    6.0178  -14.1767    0.0000 C   0  0
    6.0136  -15.0017    0.0000 C   0  0
    6.7260  -15.4178    0.0000 C   0  0
    6.7343  -13.7678    0.0000 N   0  0
    7.4467  -14.1839    0.0000 C   0  0
    7.4382  -15.0055    0.0000 C   0  0
    8.1456  -15.4236    0.0000 C   0  0
    8.8613  -15.0201    0.0000 C   0  0
    8.8698  -14.1985    0.0000 C   0  0  2  0  0  0
    8.1625  -13.7804    0.0000 C   0  0  2  0  0  0
    6.7178  -16.2392    0.0000 C   0  0
    5.9992  -16.6445    0.0000 C   0  0
    7.4281  -16.6588    0.0000 O   0  0
    9.5875  -13.7917    0.0000 N   0  0
    5.3054  -13.7606    0.0000 C   0  0
    8.8792  -12.5542    0.0000 C   0  0
    9.5917  -12.9667    0.0000 C   0  0
   10.3042  -12.5542    0.0000 C   0  0
   11.0167  -12.9667    0.0000 C   0  0
    4.6083  -10.0584    0.0000 C   0  0
    5.3207  -10.4745    0.0000 N   0  0
    6.0373  -10.0656    0.0000 C   0  0
    6.7496  -10.4817    0.0000 C   0  0
    6.0414   -9.2406    0.0000 O   0  0
    6.7455  -11.3067    0.0000 C   0  0
    7.4662  -10.0728    0.0000 N   0  0
    8.1786  -10.4889    0.0000 C   0  0
    3.8918  -10.4673    0.0000 C   0  0
    4.6125   -9.2334    0.0000 C   0  0
    3.8876  -11.1256    0.0000 O   0  0
    8.1744  -11.3139    0.0000 C   0  0
    8.8951  -10.0800    0.0000 O   0  0
    7.4578  -11.7228    0.0000 C   0  0
    8.8868  -11.7300    0.0000 N   0  0
    8.0542  -12.5500    0.0000 O   0  0
   10.3042  -11.7292    0.0000 C   0  0
   11.7316  -12.5551    0.0000 C   0  0
    8.1709  -13.0596    0.0000 O   0  0
    5.3095  -12.9356    0.0000 O   0  0
    4.5972  -12.5195    0.0000 C   0  0
    4.6013  -11.6945    0.0000 C   0  0
    3.8806  -12.9284    0.0000 C   0  0  2  0  0  0
    3.8750  -13.7500    0.0000 N   0  0
    3.1583  -14.1584    0.0000 C   0  0
    2.3581  -13.9576    0.0000 O   0  0
    4.5888  -14.1694    0.0000 O   0  0
 51 54  1  0
  2  3  1  0
 39 56  1  0
 30 36  1  0
 56 57  2  0
 28 29  1  0
 56 58  1  0
 29 30  2  0
 58 59  1  0
 36 37  1  0
 59 60  1  0
 37 38  1  0
 59 61  2  0
 38 39  2  0
 60 62  1  0
 39 40  1  0
 60 63  2  0
 40 36  2  0
 62 64  1  0
 27  1  2  0
 64 65  1  0
 25 26  1  0
 64 66  2  0
 30 31  1  0
 65 67  2  0
 31 32  1  0
 65 68  1  0
 32 33  1  0
 33 28  1  0
 33 20  1  1
 23 34  1  0
 19 20  2  0
 69 70  1  0
 70 71  2  0
 71 74  1  0
 73 72  1  0
 72 69  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 24 25  2  0
 26  1  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 73  1  0
 27 24  1  0
 71 79  1  0
 34 35  2  0
 79 80  1  0
 24 28  1  0
 79 81  1  0
 11 12  1  0
 77 82  1  6
 34 41  1  0
 69 83  1  0
 18 41  1  6
 12 13  2  0
 84 85  1  0
 85 86  1  0
 13 14  1  0
 86 87  1  0
 33 42  1  6
 14 10  2  0
 88 89  1  0
  9 43  1  0
 89 90  1  0
 10 11  1  0
 90 91  1  0
 43 44  1  0
 90 92  2  0
  7  8  1  0
 91 93  2  0
 43 45  1  0
 91 94  1  0
 18 15  1  0
 94 95  1  0
 43 46  1  0
 88 96  1  0
  3  4  1  0
 88 97  1  0
 45 47  1  0
 96 98  2  0
 15 16  1  0
 95 99  1  0
 45 48  1  0
 95100  2  0
  9  8  1  1
 99101  1  0
  7 49  2  0
 99102  1  0
102 84  1  0
  7  2  1  0
 84103  2  0
 15 17  1  6
 86104  1  0
  5 50  1  0
 87105  1  0
 85 82  1  0
  4  5  1  0
 78106  1  1
 50 51  1  0
 83107  1  0
  9 10  1  0
107108  1  0
 50 52  2  0
108109  1  0
  5  6  2  0
108110  1  0
 52 53  1  0
110111  1  6
 42 96  1  0
  6  2  1  0
111112  1  0
112 13  1  0
  1110  1  0
 18 54  1  0
112113  2  0
 83114  2  0
 54 55  2  0
M  END
> <Source_Id>
C12054

> <Synonyms>
Thiostrepton

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiostrepton

> <Canonical_Smiles>
CCC(C)C1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)OC(C)[C@@H]4NC(=O)c5csc(n5)[C@H](NC(=O)C6CSC(=N6)\C(=C\C)\NC(=O)[C@@H](NC(=O)c7csc(n7)[C@]8(CCC(=NC8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C
(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)[C@@H](C)O)C(C)(O)C(C)O)C(C)O

> <MMDid>
8934

> <Molecular_Formula>
C72H85N19O18S5

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
19

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1663.492356

$$$$

  SciTegic01210910582D

 88 94  0  0  1  0            999 V2000
    6.3292   -7.1958    0.0000 C   0  0
    5.6116   -6.7887    0.0000 O   0  0
    7.0405   -6.7780    0.0000 N   0  0
    7.7581   -7.1851    0.0000 C   0  0
    8.4694   -6.7673    0.0000 C   0  0
    7.7642   -8.0101    0.0000 C   0  0
    9.1870   -7.1744    0.0000 N   0  0
    8.4633   -5.9423    0.0000 O   0  0
    9.8983   -6.7566    0.0000 C   0  0
   10.6159   -7.1637    0.0000 C   0  0
    9.8922   -5.9316    0.0000 C   0  0
   10.6220   -7.9887    0.0000 O   0  0
   11.3272   -6.7459    0.0000 N   0  0
    6.3250   -8.0208    0.0000 C   0  0
    5.6085   -8.4297    0.0000 N   0  0
    7.0374   -8.4369    0.0000 C   0  0
    5.6042   -9.2541    0.0000 C   0  0
    4.8876   -9.6629    0.0000 C   0  0
    6.3165   -9.6703    0.0000 O   0  0
    5.4083  -13.2875    0.0000 C   0  0
    6.2292  -13.2875    0.0000 N   0  0
    6.6417  -14.0000    0.0000 C   0  0
    7.4625  -14.0000    0.0000 C   0  0
    7.8708  -14.7125    0.0000 N   0  0
    4.5792  -13.0000    0.0000 C   0  0
    9.1125  -16.8125    0.0000 O   0  0
    9.3693  -16.0283    0.0000 C   0  0
    8.7000  -15.5416    0.0000 C   0  0
    8.0308  -16.0283    0.0000 N   0  0
    8.2875  -16.8125    0.0000 C   0  0
    5.5000  -17.8917    0.0000 C   0  0
    5.7568  -17.1075    0.0000 C   0  0
    5.0875  -16.6208    0.0000 N   0  0
    4.4183  -17.1075    0.0000 C   0  0
    4.6750  -17.8917    0.0000 S   0  0
    1.4500  -16.7000    0.0000 C   0  0
    1.7068  -15.9159    0.0000 C   0  0
    1.0375  -15.4291    0.0000 O   0  0
    0.3683  -15.9159    0.0000 C   0  0
    0.6250  -16.7000    0.0000 N   0  0
    2.1667  -17.1125    0.0000 C   0  0
    2.8792  -16.7000    0.0000 N   0  0
   -0.7139  -12.9730    0.0000 C   0  0  1  0  0  0
   -0.7212  -12.1480    0.0000 C   0  0
   -1.4247  -13.3917    0.0000 O   0  0
   -0.0250  -13.3958    0.0000 C   0  0  2  0  0  0
    2.4875  -11.6833    0.0000 N   0  0
    2.7443  -10.8992    0.0000 C   0  0
    2.0750  -10.4124    0.0000 S   0  0
    1.4058  -10.8992    0.0000 C   0  0
    1.6625  -11.6833    0.0000 C   0  0
    4.1708  -11.7249    0.0000 C   0  0
    3.4975  -12.2117    0.0000 C   0  0
    3.7542  -13.0000    0.0000 O   0  0
    4.8401  -12.2117    0.0000 N   0  0
    4.1720  -10.8999    0.0000 C   0  0
    4.8877  -10.4896    0.0000 N   0  0
    4.1750   -9.2510    0.0000 C   0  0
    3.4600   -9.6625    0.0000 C   0  0
    3.4588  -10.4875    0.0000 C   0  0
    1.4417  -12.4791    0.0000 C   0  0
    2.0925  -12.9861    0.0000 O   0  0
    0.6417  -12.6916    0.0000 N   0  0
    2.1685  -17.9375    0.0000 O   0  0
   -0.3500  -15.5000    0.0000 C   0  0
   -0.3490  -14.6750    0.0000 N   0  0
   -1.0650  -15.9116    0.0000 C   0  0
   -1.7789  -15.4982    0.0000 C   0  0
    0.3833  -14.1083    0.0000 C   0  0
    1.2083  -14.1083    0.0000 O   0  0
   -2.4939  -15.9098    0.0000 C   0  0
   -1.7779  -14.6732    0.0000 O   0  0
    2.4917  -15.6620    0.0000 C   0  0
    3.5941  -17.1116    0.0000 C   0  0  2  0  0  0
    3.5875  -17.9333    0.0000 O   0  0
    2.8697  -18.3400    0.0000 C   0  0
    6.3375  -16.5166    0.0000 C   0  0
    7.1625  -16.5166    0.0000 N   0  0
    7.5750  -17.2311    0.0000 C   0  0
    7.5708  -18.0541    0.0000 C   0  0
    6.8543  -18.4630    0.0000 C   0  0
    6.0185  -15.7558    0.0000 O   0  0
    8.6958  -14.7125    0.0000 C   0  0
    5.2713  -14.1010    0.0000 C   0  0
    6.2296  -14.7147    0.0000 O   0  0
    7.8761  -13.2862    0.0000 C   0  0
    9.2777  -14.1276    0.0000 O   0  0
   10.1543  -15.7745    0.0000 C   0  0
 10 13  1  0
  5  7  1  0
  1 14  1  0
  3  4  1  0
 14 15  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
  5  8  2  0
 14 16  2  0
 15 17  1  0
 56 57  2  0
 57 18  1  0
 55 25  2  0
 53 54  1  0
 18 58  2  0
 58 59  1  0
 59 60  2  0
 60 56  1  0
 60 48  1  0
 51 61  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 47  1  0
 52 53  2  0
 54 25  1  0
 55 52  1  0
 61 62  2  0
 52 56  1  0
  7  9  1  0
 61 63  1  0
 46 63  1  6
 31 32  2  0
 32 33  1  0
 41 64  2  0
 41 36  1  0
 33 34  2  0
 39 65  1  0
 34 35  1  0
 65 66  1  0
 35 31  1  0
 65 67  2  0
 17 18  1  0
 67 68  1  0
  4  5  1  0
 46 69  1  0
 17 19  2  0
 69 70  2  0
 66 69  1  0
  9 10  1  0
 68 71  1  0
  1  3  1  0
 68 72  1  0
 36 37  2  0
 37 73  1  0
 37 38  1  0
 74 42  1  1
 74 34  1  0
 38 39  1  0
 74 75  1  0
 39 40  2  0
 75 76  1  0
 40 36  1  0
 32 77  1  0
 20 21  1  0
 77 78  1  0
  9 11  2  0
 78 79  1  0
 41 42  1  0
 79 80  2  0
 21 22  1  0
 80 81  1  0
 79 30  1  0
 46 43  1  0
 77 82  2  0
  4  6  2  0
 28 83  1  0
 83 24  1  0
 25 20  1  0
 43 44  1  0
 20 84  2  0
 22 23  1  0
 22 85  2  0
 43 45  1  6
 23 86  2  0
 10 12  2  0
 83 87  2  0
 23 24  1  0
 27 88  1  0
  1  2  2  0
M  END
> <Source_Id>
C12055

> <Synonyms>
Sulfamycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfamycin B

> <Canonical_Smiles>
CO[C@H]1NC(=O)c2nc(oc2C)\C(=C\C(C)O)\NC(=O)[C@@H](NC(=O)c3csc(n3)c4ccc(nc4c5coc(n5)C(=C)NC(=O)C(=C)NC(=O)c6nc(oc6C)\C(=C\C)\NC(=O)c7csc1n7)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)[C@@H](C)O

> <MMDid>
8935

> <Molecular_Formula>
C54H52N16O16S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
16

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1244.318866

$$$$

  SciTegic01210910582D

 27 27  0  0  1  0            999 V2000
    6.9583   -7.8500    0.0000 C   0  0
    7.2151   -7.0659    0.0000 C   0  0
    6.5458   -6.5792    0.0000 C   0  0  2  0  0  0
    5.8766   -7.0659    0.0000 N   0  0
    6.1333   -7.8500    0.0000 C   0  0
   -0.5375   -6.6500    0.0000 O   0  0
    0.1750   -7.0625    0.0000 N   0  0
    0.8875   -6.6500    0.0000 C   0  0
    1.6000   -7.0625    0.0000 C   0  0
    2.3125   -6.6500    0.0000 C   0  0  2  0  0  0
    3.0250   -7.0625    0.0000 C   0  0
    3.7375   -6.6500    0.0000 N   0  0
    4.4500   -7.0625    0.0000 C   0  0  2  0  0  0
    5.1625   -6.6500    0.0000 C   0  0
    0.8875   -5.8250    0.0000 O   0  0
    2.3125   -5.8250    0.0000 C   0  0
    1.5980   -5.4125    0.0000 C   0  0
    1.5980   -4.5875    0.0000 C   0  0
    0.8836   -4.1750    0.0000 C   0  0
    0.8836   -3.3500    0.0000 C   0  0
    3.0250   -7.8875    0.0000 O   0  0
    4.4500   -7.8875    0.0000 C   0  0
    3.7355   -8.3000    0.0000 C   0  0
    5.1645   -8.3000    0.0000 C   0  0
    5.1625   -5.8250    0.0000 O   0  0
    6.5375   -5.7542    0.0000 C   0  0
    5.8189   -5.3489    0.0000 O   0  0
 14  4  1  0
  3  2  1  0
  8 15  2  0
  7  8  1  0
 10 16  1  1
  3  4  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 11 21  2  0
 10 11  1  0
 13 22  1  6
 22 23  1  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 14 25  2  0
 12 13  1  0
  3 26  1  6
  6  7  1  0
 26 27  1  0
 13 14  1  0
M  END
> <Source_Id>
C12056

> <Synonyms>
Actinonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Actinonin

> <Canonical_Smiles>
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO

> <MMDid>
8936

> <Molecular_Formula>
C19H35N3O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.257672

$$$$

  SciTegic01210910582D

 44 46  0  0  1  0            999 V2000
   19.5281  -15.5955    0.0000 C   0  0  2  0  0  0
   19.2812  -16.3884    0.0000 C   0  0  1  0  0  0
   19.9634  -16.8672    0.0000 C   0  0
   20.6279  -16.3643    0.0000 C   0  0
   20.3571  -15.5807    0.0000 N   0  0
   17.3781  -15.1914    0.0000 C   0  0  2  0  0  0
   18.0948  -15.5997    0.0000 N   0  0
   18.8114  -15.1872    0.0000 C   0  0
   13.0834  -14.3417    0.0000 C   0  0
   13.0834  -15.1708    0.0000 C   0  0
   13.8037  -15.5833    0.0000 C   0  0
   13.8037  -13.9250    0.0000 C   0  0
   14.5157  -14.3417    0.0000 C   0  0
   14.5121  -15.1708    0.0000 C   0  0
   15.2290  -15.5863    0.0000 C   0  0
   15.9495  -15.1769    0.0000 O   0  0
   15.2361  -13.9281    0.0000 C   0  0
   16.6696  -13.9397    0.0000 N   0  0
   16.6763  -13.1127    0.0000 C   0  0  1  0  0  0
   15.9630  -12.6955    0.0000 C   0  0
   15.2428  -13.1010    0.0000 S   0  0
   17.3848  -14.3623    0.0000 C   0  0
   16.6560  -15.5980    0.0000 C   0  0
   17.3984  -12.7061    0.0000 C   0  0
   18.1136  -13.1244    0.0000 O   0  0
   17.4051  -11.8770    0.0000 N   0  0
   18.1271  -11.4662    0.0000 C   0  0  1  0  0  0
   18.1339  -10.6370    0.0000 C   0  0
   18.8423  -11.8887    0.0000 C   0  0
   18.8355  -12.7178    0.0000 O   0  0
   19.5643  -11.4779    0.0000 O   0  0
   18.1069  -13.9515    0.0000 O   0  0
   20.8292  -14.9000    0.0000 C   0  0
   21.6583  -14.8959    0.0000 C   0  0
   22.0786  -15.6124    0.0000 N   0  0
   22.0714  -14.1793    0.0000 C   0  0
   20.4459  -14.1695    0.0000 O   0  0
   22.9000  -14.1792    0.0000 O   0  0
   18.4968  -16.6605    0.0000 O   0  0
   18.8096  -14.3581    0.0000 O   0  0
   13.8047  -13.0958    0.0000 O   0  0
   12.3649  -15.5837    0.0000 O   0  0
   13.8056  -16.4125    0.0000 C   0  0
   15.2255  -16.4155    0.0000 O   0  0
 22  6  1  0
 16 23  1  0
 10 11  2  0
  6 23  1  0
 11 14  1  0
 19 24  1  1
 13 12  1  0
 24 25  2  0
 12  9  2  0
 24 26  1  0
  1  2  1  0
 26 27  1  0
  6  7  1  1
 27 28  1  1
  2  3  1  0
 27 29  1  0
  7  8  1  0
 29 30  1  0
 13 14  2  0
 29 31  2  0
 14 15  1  0
 22 32  2  0
 15 16  1  0
  5 33  1  0
 17 13  1  0
 33 34  1  0
  1  8  1  1
 34 35  1  0
  3  4  1  0
 34 36  1  0
  4  5  1  0
 33 37  2  0
  5  1  1  0
 36 38  1  0
  2 39  1  1
 18 19  1  0
  8 40  2  0
 19 20  1  0
 12 41  1  0
 20 21  1  0
 10 42  1  0
 21 17  1  0
 11 43  1  0
  9 10  1  0
 15 44  2  0
 18 22  1  0
M  END
> <Source_Id>
C12057

> <Synonyms>
Cyclothialidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclothialidine

> <Canonical_Smiles>
C[C@H](NC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]3[C@H](O)CCN3C(=O)C(N)CO)C(=O)N1)C(=O)O

> <MMDid>
8937

> <Molecular_Formula>
C26H35N5O12S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.200296

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   21.9041  -14.4000    0.0000 C   0  0
   21.9023  -15.2292    0.0000 O   0  0
   22.6166  -13.9917    0.0000 N   0  0
   13.9125  -14.3792    0.0000 C   0  0
   14.6291  -13.9708    0.0000 C   0  0
   15.3458  -14.3833    0.0000 C   0  0
   16.0583  -13.9750    0.0000 C   0  0
   16.7750  -14.3875    0.0000 C   0  0
   17.4916  -13.9792    0.0000 C   0  0
   18.2083  -14.3917    0.0000 C   0  0
   18.9250  -13.9833    0.0000 C   0  0
   19.6416  -14.3958    0.0000 C   0  0
   19.6398  -15.2250    0.0000 O   0  0
   21.1875  -13.9875    0.0000 C   0  0  1  0  0  0
   20.3583  -13.9875    0.0000 C   0  0  2  0  0  0
   20.7754  -13.2683    0.0000 O   0  0
  4  5  1  0
  9 10  1  0
  1  2  2  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 15 12  1  1
 14  1  1  1
 12 13  2  0
  6  7  1  0
  1  3  1  0
  7  8  1  0
 14 15  1  0
 14 16  1  0
 16 15  1  0
  8  9  2  0
M  END
> <Source_Id>
C12058

> <Synonyms>
Cerulenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cerulenin

> <Canonical_Smiles>
C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(=O)N

> <MMDid>
8938

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   21.2800  -17.9200    0.0000 C   0  0
   21.2800  -19.3200    0.0000 C   0  0
   22.4700  -20.0200    0.0000 C   0  0
   23.7300  -19.3200    0.0000 C   0  0
   23.7300  -17.9200    0.0000 C   0  0
   22.4700  -17.2200    0.0000 C   0  0
   24.9200  -17.2200    0.0000 O   0  0
   26.1100  -17.9200    0.0000 C   0  0
   26.1100  -19.3200    0.0000 C   0  0
   27.3000  -20.0200    0.0000 C   0  0
   28.5600  -19.3200    0.0000 C   0  0
   28.5600  -17.9200    0.0000 C   0  0
   27.3000  -17.2200    0.0000 C   0  0
   22.4700  -15.8200    0.0000 Cl  0  0
   27.3000  -15.8200    0.0000 O   0  0
   29.7500  -20.0200    0.0000 Cl  0  0
   20.0900  -20.0200    0.0000 Cl  0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  0
  6 14  1  0
  5  7  1  0
 13 15  1  0
  1  2  2  0
 11 16  1  0
  2  3  1  0
  2 17  1  0
M  END
> <Source_Id>
C12059
D06226

> <Synonyms>
Triclosan
Triclosan (USP/INN)
 Stri-Dex cleansing bar (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Triclosan

> <Canonical_Smiles>
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

> <MMDid>
8939

> <Molecular_Formula>
C12H7Cl3O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.95116313

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   12.9667  -12.0042    0.0000 C   0  0
   12.9667  -12.8334    0.0000 C   0  0
   13.6829  -13.2500    0.0000 C   0  0
   14.3990  -12.8334    0.0000 C   0  0
   14.3990  -12.0042    0.0000 C   0  0
   13.6829  -11.5917    0.0000 C   0  0
   15.1180  -13.2494    0.0000 C   0  0
   15.1125  -14.0750    0.0000 C   0  0  2  0  0  0
   14.3911  -14.4827    0.0000 N   0  0
   15.8284  -14.4923    0.0000 C   0  0
   16.5416  -14.0792    0.0000 N   0  0
   17.2583  -14.4917    0.0000 C   0  0  2  0  0  0
   17.9750  -14.0792    0.0000 C   0  0
   18.6916  -14.4917    0.0000 N   0  0
   19.4041  -14.0792    0.0000 C   0  0
   16.5405  -13.2500    0.0000 C   0  0
   15.8272  -15.3215    0.0000 O   0  0
   17.2583  -15.3209    0.0000 C   0  0
   17.9750  -13.2500    0.0000 O   0  0
   17.9770  -15.7375    0.0000 C   0  0
   20.1218  -14.4900    0.0000 C   0  0
   20.1198  -12.8351    0.0000 C   0  0
   19.4031  -13.2517    0.0000 C   0  0
   20.8375  -13.2500    0.0000 C   0  0
   20.8374  -14.0748    0.0000 C   0  0
   21.5522  -14.4851    0.0000 C   0  0
   22.2671  -14.0749    0.0000 C   0  0
   22.2672  -13.2501    0.0000 C   0  0
   21.5523  -12.8356    0.0000 C   0  0
   17.9770  -16.5667    0.0000 C   0  0
   18.6956  -16.9792    0.0000 N   0  0
 11 16  1  0
  8  7  1  1
 10 17  2  0
  2  3  1  0
 12 18  1  6
  8  9  1  0
 13 19  2  0
  3  4  2  0
 18 20  1  0
  8 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 15 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23 15  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 20 30  1  0
  1  2  2  0
 30 31  1  0
M  END
> <Source_Id>
C12062

> <Synonyms>
Naphthyl dipeptide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthyl dipeptide

> <Canonical_Smiles>
CN([C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1)C(=O)[C@@H](N)Cc3ccccc3

> <MMDid>
8940

> <Molecular_Formula>
C25H30N4O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.236876

$$$$

  SciTegic01210910582D

 50 53  0  0  1  0            999 V2000
    6.9446   -4.9300    0.0000 C   0  0  2  0  0  0
    6.9446   -5.7550    0.0000 C   0  0  2  0  0  0
    7.6608   -6.1675    0.0000 C   0  0  2  0  0  0
    8.3727   -5.7550    0.0000 O   0  0
    8.3727   -4.9300    0.0000 C   0  0  1  0  0  0
    7.6608   -4.5175    0.0000 C   0  0  1  0  0  0
    6.2303   -6.1678    0.0000 N   0  0
    5.5156   -5.7557    0.0000 C   0  0
    4.8014   -6.1686    0.0000 C   0  0
    5.5152   -4.9307    0.0000 O   0  0
    6.2303   -4.5171    0.0000 O   0  0
    7.6618   -3.6925    0.0000 O   0  0
    9.0876   -4.5180    0.0000 C   0  0
    9.8017   -4.9310    0.0000 O   0  0
    7.6618   -6.9925    0.0000 O   0  0
    5.5144   -8.2291    0.0000 C   0  0
    4.8019   -7.8166    0.0000 C   0  0
    4.0894   -8.2291    0.0000 C   0  0
    5.5136   -9.0541    0.0000 O   0  0
    3.2703   -7.8175    0.0000 C   0  0
    2.4938   -8.2308    0.0000 C   0  0
    1.7789   -7.8192    0.0000 C   0  0
    2.4948   -9.0558    0.0000 C   0  0
   11.8664   -9.4129    0.0000 C   0  0  2  0  0  0
   12.6560   -9.1509    0.0000 N   0  0
   11.2216   -8.9371    0.0000 O   0  0
   11.6216  -10.2233    0.0000 C   0  0  1  0  0  0
   13.2767   -9.7026    0.0000 C   0  0
   12.8284   -8.3440    0.0000 C   0  0
   10.5457   -9.4302    0.0000 C   0  0  1  0  0  0
   10.7940  -10.2233    0.0000 C   0  0  1  0  0  0
   12.1078  -10.8888    0.0000 O   0  0
   14.0698   -9.4440    0.0000 N   0  0
   13.1147  -10.5129    0.0000 O   0  0
   13.6112   -8.0784    0.0000 C   0  0
    9.8053   -9.0542    0.0000 C   0  0
   10.3043  -10.8853    0.0000 O   0  0
   14.2353   -8.6302    0.0000 C   0  0
   15.0250   -8.3750    0.0000 O   0  0
    6.9473   -8.2300    0.0000 C   0  0  1  0  0  0
    6.2328   -7.8175    0.0000 N   0  0
    9.0901   -9.4649    0.0000 C   0  0
    8.3756   -9.0524    0.0000 C   0  0  1  0  0  0
    8.3762   -8.2300    0.0000 O   0  0
    7.6618   -7.8175    0.0000 C   0  0  2  0  0  0
    6.9473   -9.0550    0.0000 C   0  0  2  0  0  0
    7.6618   -9.4675    0.0000 C   0  0  1  0  0  0
    9.8045   -8.2274    0.0000 O   0  0
    6.2328   -9.4675    0.0000 O   0  0
    7.6631  -10.2925    0.0000 O   0  0
  6 12  1  6
  5 13  1  1
 13 14  1  0
  3 15  1  6
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 16 17  1  0
 16 19  2  0
 17 18  2  0
  5  6  1  0
 24 25  1  1
 24 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  6
 28 33  1  0
 28 34  2  0
 29 35  2  0
 30 36  1  1
 31 37  1  6
 33 38  1  0
 38 39  2  0
 30 31  1  0
 35 38  1  0
 18 20  1  0
  2  7  1  6
 20 21  1  0
  7  8  1  0
 21 22  1  0
  6  1  1  0
 21 23  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  1
 42 36  1  0
 43 42  1  6
 40 41  1  1
 43 44  1  0
 44 45  1  0
 45 40  1  0
 40 46  1  0
 46 47  1  0
 47 43  1  0
 36 48  1  0
 45 15  1  1
 46 49  1  6
 47 50  1  6
 41 16  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1  20
M  SBL   1  2  30  32
M  SDI   1  4    2.8700   -8.6200    2.8700   -7.4300
M  SDI   1  4    3.6500   -7.4300    3.6500   -8.6200
M  END
> <Source_Id>
C12063

> <Synonyms>
Tunicamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tunicamycin

> <Canonical_Smiles>
CC(C)C\C=C\C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)C

> <MMDid>
8941

> <Molecular_Formula>
C30H46N4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.290886

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   31.4902  -17.1344    0.0000 C   0  0
   31.4902  -18.5385    0.0000 C   0  0
   30.2712  -16.4386    0.0000 C   0  0
   30.2712  -19.2470    0.0000 C   0  0
   32.6901  -19.2278    0.0000 O   0  0
   29.0712  -17.1344    0.0000 C   0  0
   30.2647  -15.0538    0.0000 O   0  0
   29.0712  -18.5385    0.0000 C   0  0
   33.8961  -18.5280    0.0000 C   0  0
   35.1197  -19.2314    0.0000 C   0  0
   33.8924  -17.1062    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C12064
3-HYDROXYPHENYLACETATE
D02393

> <Synonyms>
Resorcinol monoacetate
3-hydroxyphenylacetate
Resorcinol monoacetate (USP)
 Euresol (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Resorcinol monoacetate

> <Canonical_Smiles>
CC(=O)Oc1cccc(O)c1

> <MMDid>
8942

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   37.4081  -23.8820    0.0000 C   0  0  2  0  0  0
   36.4218  -24.8741    0.0000 C   0  0  2  0  0  0
   37.4081  -22.4756    0.0000 C   0  0  2  0  0  0
   38.6630  -24.5240    0.0000 C   0  0
   37.4022  -25.2768    0.0000 C   0  0
   35.0154  -24.8741    0.0000 C   0  0  2  0  0  0
   37.0521  -26.1290    0.0000 C   0  0
   36.4218  -21.4835    0.0000 C   0  0  1  0  0  0
   38.7037  -21.9385    0.0000 C   0  0
   38.4410  -25.9129    0.0000 C   0  0
   36.0707  -25.3110    0.0000 C   0  0
   34.0233  -23.8761    0.0000 C   0  0  1  0  0  0
   35.0095  -26.2748    0.0000 C   0  0  1  0  0  0
   34.1264  -25.9587    0.0000 C   0  0
   36.4160  -27.3778    0.0000 O   0  0
   35.0154  -21.4835    0.0000 C   0  0  1  0  0  0
   36.9529  -20.1877    0.0000 O   0  0
   34.0233  -22.4756    0.0000 C   0  0
   32.7218  -24.4189    0.0000 O   0  0
   34.6361  -27.6288    0.0000 C   0  0
   31.5080  -23.7128    0.0000 C   0  0
   30.2939  -24.4189    0.0000 C   0  0
   31.5020  -22.3121    0.0000 O   0  0
   29.0801  -23.7128    0.0000 S   0  0
   27.8743  -24.4064    0.0000 C   0  0
   26.6684  -23.7082    0.0000 C   0  0
   25.4625  -24.4064    0.0000 N   0  0
   24.2566  -23.7082    0.0000 C   0  0
   23.0508  -24.4064    0.0000 C   0  0
   25.4625  -25.8026    0.0000 C   0  0
   24.2532  -26.5008    0.0000 C   0  0
   34.4898  -20.2142    0.0000 C   0  0
   33.6139  -21.4835    0.0000 C   0  0
   34.4898  -18.8127    0.0000 C   0  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  6
  7 15  2  0
  8 16  1  0
  8 17  1  1
 12 18  1  0
 12 19  1  6
 13 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
  7 10  1  0
 11 13  1  0
 16 18  1  0
 24 25  1  0
  1  2  1  0
 25 26  1  0
  1  3  1  0
 26 27  1  0
  1  4  1  0
 27 28  1  0
  1  5  1  1
 28 29  1  0
  2  6  1  0
 27 30  1  0
  2  7  1  1
 30 31  1  0
 16 32  1  1
 16 33  1  6
 32 34  2  0
M  END
> <Source_Id>
C12065

> <Synonyms>
Tiamulin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tiamulin

> <Canonical_Smiles>
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3

> <MMDid>
8943

> <Molecular_Formula>
C28H47NO4S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.32258

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
    4.1374   -5.4194    0.0000 C   0  0  2  0  0  0
    3.5546   -6.0056    0.0000 C   0  0  2  0  0  0
    4.1374   -4.5884    0.0000 C   0  0  2  0  0  0
    4.8788   -5.7987    0.0000 C   0  0
    4.1339   -6.2435    0.0000 C   0  0
    2.7236   -6.0056    0.0000 C   0  0  2  0  0  0
    3.9270   -6.7470    0.0000 C   0  0
    3.5546   -4.0022    0.0000 C   0  0  1  0  0  0
    4.9029   -4.2711    0.0000 C   0  0
    4.7477   -6.6194    0.0000 C   0  0
    3.3472   -6.2637    0.0000 C   0  0
    2.1374   -5.4159    0.0000 C   0  0  1  0  0  0
    2.7201   -6.8332    0.0000 C   0  0
    2.2397   -6.6878    0.0000 C   0  0
    3.5512   -7.4849    0.0000 O   0  0
    2.7236   -4.0022    0.0000 C   0  0  1  0  0  0
    3.8684   -3.2366    0.0000 O   0  0
    2.1374   -4.5884    0.0000 C   0  0
    1.3684   -5.7366    0.0000 O   0  0
    2.4995   -7.6332    0.0000 C   0  0
    2.9374   -3.1987    0.0000 C   0  0
    2.4064   -3.2366    0.0000 C   0  0
    0.6512   -5.3194    0.0000 C   0  0
    2.7201   -2.3953    0.0000 C   0  0
   -0.0661   -5.7366    0.0000 C   0  0
    0.6477   -4.4918    0.0000 O   0  0
   -0.7833   -5.3194    0.0000 S   0  0
   -1.4958   -5.7292    0.0000 C   0  0
   -2.2083   -5.3167    0.0000 C   0  0
   -2.9208   -5.7292    0.0000 N   0  0
   -3.6333   -5.3167    0.0000 C   0  0
   -4.3458   -5.7292    0.0000 C   0  0
   -5.0583   -5.3167    0.0000 C   0  0
   -5.7708   -5.7292    0.0000 C   0  0
   -1.9125   -6.4417    0.0000 C   0  0
   -1.0875   -6.4417    0.0000 C   0  0
   -3.6333   -4.4917    0.0000 O   0  0
   -4.3458   -6.5542    0.0000 N   0  0
   -5.0583   -4.4917    0.0000 C   0  0
  6 13  1  1
  6 14  1  6
  7 15  2  0
  8 16  1  0
  8 17  1  1
 12 18  1  0
 12 19  1  6
 13 20  1  0
 16 21  1  1
 16 22  1  6
 19 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  2  0
 25 27  1  0
  7 10  1  0
 11 13  1  0
 16 18  1  0
 27 28  1  0
  1  2  1  0
 28 29  1  0
  1  3  1  0
 29 30  1  0
  1  4  1  0
 30 31  1  0
  1  5  1  1
 31 32  1  0
  2  6  1  0
 32 33  1  0
  2  7  1  1
 33 34  1  0
  3  8  1  0
 28 35  1  0
  3  9  1  6
 28 36  1  0
  4 10  1  0
 31 37  2  0
  5 11  1  0
 32 38  1  0
  6 12  1  0
 33 39  1  0
M  END
> <Source_Id>
C12066

> <Synonyms>
Valnemulin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valnemulin

> <Canonical_Smiles>
CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CCC(C)[C@]1(C)[C@@H]2C(=O)CC3

> <MMDid>
8944

> <Molecular_Formula>
C31H52N2O5S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.359694

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   17.4770  -14.7218    0.0000 C   0  0  2  0  0  0
   18.1945  -14.3074    0.0000 C   0  0  2  0  0  0
   18.1923  -13.4782    0.0000 C   0  0  2  0  0  0
   17.4726  -13.0635    0.0000 O   0  0
   16.7551  -13.4821    0.0000 C   0  0  1  0  0  0
   16.7572  -14.3112    0.0000 C   0  0  1  0  0  0
   18.9098  -13.0597    0.0000 O   0  0
   18.9143  -14.7180    0.0000 N   0  0
   17.4792  -15.5510    0.0000 O   0  0
   16.0397  -14.7256    0.0000 O   0  0
   16.0353  -13.0673    0.0000 C   0  0
   15.3145  -13.4802    0.0000 O   0  0
   19.6273  -14.3040    0.0000 C   0  0
   18.9175  -15.5471    0.0000 C   0  0
  3  7  1  6
  1  2  1  0
  2  8  1  6
  2  3  1  0
  1  9  1  1
  3  4  1  0
  6 10  1  6
  4  5  1  0
  5 11  1  1
  5  6  1  0
 11 12  1  0
  6  1  1  0
  8 13  1  0
  8 14  1  0
M  END
> <Source_Id>
C12067

> <Synonyms>
2-Deoxy-2-dimethylamino-alpha-D-Glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxy-2-dimethylamino-alpha-D-Glucose

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
8945

> <Molecular_Formula>
C8H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.110674

$$$$

  SciTegic01210910582D

 87 97  0  0  0  0            999 V2000
   15.7168  -20.7752    0.0000 C   0  0
   15.7126  -21.6085    0.0000 C   0  0
   14.9877  -22.0216    0.0000 O   0  0
   14.9835  -22.8544    0.0000 C   0  0
   24.7064   -8.0213    0.0000 C   0  0
   25.4248   -8.4385    0.0000 N   0  0
   18.8365  -11.6167    0.0000 C   0  0
   19.5596  -11.2005    0.0000 C   0  0
   20.3217  -11.5440    0.0000 S   0  0
   20.8783  -10.9230    0.0000 C   0  0
   20.4621  -10.1999    0.0000 C   0  0
   19.6467  -10.3749    0.0000 N   0  0
   20.8023   -9.4423    0.0000 C   0  0
   21.6194   -9.2685    0.0000 N   0  0
   21.7062   -8.4398    0.0000 C   0  0
   20.9485   -8.0996    0.0000 C   0  0
   20.3878   -8.7205    0.0000 O   0  0
   22.4292   -8.0235    0.0000 C   0  0
   23.9834   -8.4375    0.0000 C   0  0
   23.1488   -8.4456    0.0000 N   0  0
   22.8971   -9.2421    0.0000 C   0  0
   23.5785   -9.7253    0.0000 C   0  0
   24.2504   -9.2290    0.0000 C   0  0
   24.7069   -7.1880    0.0000 O   0  0
   22.4326   -7.1902    0.0000 O   0  0
   13.9866  -14.9152    0.0000 C   0  0
   15.3485  -12.8987    0.0000 C   0  0
   15.3457  -14.3992    0.0000 C   0  0
   14.6340  -14.4348    0.0000 N   0  0
   14.0041  -15.7467    0.0000 C   0  0
   15.1126  -20.2066    0.0000 S   0  0
   16.4462  -20.3787    0.0000 C   0  0
   16.2916  -19.5636    0.0000 N   0  0
   15.4695  -19.4572    0.0000 C   0  0
   18.8061  -14.2286    0.0000 N   0  0
   18.1611  -13.7132    0.0000 C   0  0
   17.4686  -14.1689    0.0000 C   0  0
   17.6909  -14.9674    0.0000 S   0  0
   18.5180  -15.0043    0.0000 C   0  0
   18.1069  -11.2139    0.0000 C   0  0
   17.3935  -11.6465    0.0000 C   0  0
   17.4130  -12.4811    0.0000 C   0  0
   18.1435  -12.8795    0.0000 C   0  0
   18.8527  -12.4469    0.0000 N   0  0
   16.6996  -12.9146    0.0000 C   0  0
   18.9766  -15.7013    0.0000 C   0  0
   18.6836  -16.4862    0.0000 N   0  0
   19.3369  -17.0049    0.0000 C   0  0
   20.0296  -16.5463    0.0000 S   0  0
   19.8103  -15.7426    0.0000 C   0  0
   16.0263  -12.4125    0.0000 S   0  0
   15.5998  -13.6905    0.0000 C   0  0
   16.4328  -13.6998    0.0000 N   0  0
   19.2997  -17.8374    0.0000 C   0  0
   18.5828  -18.2629    0.0000 N   0  0
   20.0117  -18.2656    0.0000 C   0  0
   20.7411  -17.8604    0.0000 C   0  0
   21.4517  -18.2892    0.0000 C   0  0
   22.1768  -17.8840    0.0000 C   0  0
   22.1943  -17.0508    0.0000 C   0  0
   21.4782  -16.6227    0.0000 C   0  0
   20.7488  -17.0278    0.0000 C   0  0
   18.5932  -19.0961    0.0000 C   0  0
   17.8758  -19.5219    0.0000 C   0  0
   17.8863  -20.3551    0.0000 N   0  0
   17.1717  -20.7832    0.0000 C   0  0
   17.1857  -21.6164    0.0000 O   0  0
   15.0428  -18.7376    0.0000 C   0  0
   15.4506  -18.0098    0.0000 N   0  0
   14.2095  -18.7480    0.0000 C   0  0
   13.7840  -18.0304    0.0000 C   0  0
   13.8019  -19.4760    0.0000 C   0  0
   15.0183  -17.2969    0.0000 C   0  0
   15.4209  -16.5661    0.0000 O   0  0
   19.3212  -19.5037    0.0000 O   0  0
   13.3402  -16.2497    0.0000 S   0  0
   13.6154  -17.0355    0.0000 C   0  0
   14.4468  -17.0179    0.0000 C   0  0
   14.6845  -16.2213    0.0000 N   0  0
   15.8097  -15.0774    0.0000 O   0  0
   13.2550  -14.5143    0.0000 C   0  0
   12.5384  -14.9411    0.0000 C   0  0
   11.8153  -14.5349    0.0000 N   0  0
   11.1029  -14.9618    0.0000 C   0  0
   12.5504  -15.7745    0.0000 O   0  0
   13.1406  -17.7215    0.0000 C   0  0
   20.0042  -19.0958    0.0000 O   0  0
 16 17  1  0
 17 13  1  0
  2  3  1  0
 15 18  1  0
 18 20  1  0
  5  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 12  8  2  0
  5 24  2  0
  1  2  1  0
 18 25  2  0
 11 13  1  0
  3  4  1  0
  7  8  1  0
 19  5  1  0
 13 14  2  0
 14 15  1  0
 27 52  2  0
 52 53  1  0
 53 45  2  0
 38 39  1  0
 48 54  1  0
 39 35  2  0
 54 55  1  0
 54 56  1  0
 26 30  1  0
 56 57  1  0
 40 41  2  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 57  1  0
 41 42  1  0
 55 63  1  0
 42 43  2  0
 63 64  1  0
 43 44  1  0
 64 65  1  0
 44  7  2  0
 65 66  1  0
 66 32  1  0
  7 40  1  0
 66 67  2  0
 34 68  1  0
 68 69  1  0
 31  1  1  0
 68 70  1  0
 42 45  1  0
 70 71  1  0
 43 36  1  0
 70 72  1  0
  1 32  2  0
 69 73  1  0
 39 46  1  0
 73 74  2  0
 32 33  1  0
 33 34  2  0
 63 75  2  0
 34 31  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 46  2  0
 30 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 30  2  0
 73 78  1  0
 28 29  1  0
 29 26  1  0
 28 80  2  0
 26 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 35 36  1  0
 82 85  2  0
 36 37  2  0
 37 38  1  0
 45 51  1  0
 51 27  1  0
 77 86  1  0
 15 16  1  0
 56 87  1  0
 52 28  1  0
M  END
> <Source_Id>
C12068
DB02975

> <Synonyms>
GE2270A
Ge2270a

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
GE2270A

> <Canonical_Smiles>
CNC(=O)CC1NC(=O)c2csc(n2)c3ccc(nc3c4csc(n4)c5csc(n5)C(NC(=O)CNC(=O)c6nc(sc6COC)C(NC(=O)c7nc1sc7C)C(C)C)C(O)c8ccccc8)c9nc(cs9)C%10=NC(CO%10)C(=O)N%11CCCC%11C(=O)N

> <MMDid>
8946

> <Molecular_Formula>
C56H55N15O10S6

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
15

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1289.258061

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   -2.9319  -18.4221    0.0000 C   0  0
   -2.2836  -18.0462    0.0000 C   0  0
   -3.5836  -18.0462    0.0000 C   0  0
   -1.6353  -18.4221    0.0000 O   0  0
   -2.2871  -17.2945    0.0000 O   0  0
   -4.2319  -18.4221    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
M  END
> <Source_Id>
C12069

> <Synonyms>
3-Hydroxypropenoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxypropenoate

> <Canonical_Smiles>
O\C=C\C(=O)O

> <MMDid>
8947

> <Molecular_Formula>
C3H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.016045

$$$$

  SciTegic01210910582D

 60 61  0  0  1  0            999 V2000
   -4.4583   -4.0000    0.0000 C   0  0
   -3.7458   -3.5875    0.0000 C   0  0
   -3.0333   -3.9958    0.0000 C   0  0
   -2.3208   -3.5833    0.0000 C   0  0
   -1.6083   -3.9917    0.0000 C   0  0
   -0.8958   -3.5792    0.0000 C   0  0
   -0.1833   -3.9875    0.0000 C   0  0
    0.5292   -3.5750    0.0000 C   0  0
    1.2417   -3.9833    0.0000 C   0  0
   -4.4583   -4.8208    0.0000 C   0  0
   -3.7458   -5.2333    0.0000 C   0  0
    1.2375   -4.8083    0.0000 C   0  0
    0.5210   -5.2172    0.0000 O   0  0
    1.9499   -5.2244    0.0000 C   0  0
   -3.7500   -6.0583    0.0000 C   0  0
   -3.0376   -6.4744    0.0000 C   0  0
   -3.0458   -7.2958    0.0000 C   0  0
    1.9417   -6.0458    0.0000 C   0  0
   -2.2208   -7.2958    0.0000 C   0  0
   -1.8083   -8.0103    0.0000 C   0  0
   -0.9833   -8.0083    0.0000 C   0  0
   -0.5725   -7.2929    0.0000 C   0  0
    0.5167   -6.0417    0.0000 C   0  0
   -0.5792   -6.4667    0.0000 C   0  0
    1.1962   -6.5095    0.0000 O   0  0
   -5.1731   -3.5879    0.0000 O   0  0
   -3.7476   -2.7625    0.0000 O   0  0
    2.6625   -4.8167    0.0000 C   0  0
    3.3708   -5.2333    0.0000 C   0  0
    4.0875   -4.8292    0.0000 C   0  0
    4.7958   -5.2458    0.0000 C   0  0
    5.5125   -4.8417    0.0000 C   0  0
    6.2208   -5.2583    0.0000 C   0  0
    6.9375   -4.8542    0.0000 C   0  0
    7.6458   -5.2708    0.0000 C   0  0
    8.3625   -4.8667    0.0000 C   0  0
    9.0708   -5.2833    0.0000 C   0  0
    2.6674   -3.9917    0.0000 O   0  0
    4.0950   -4.0042    0.0000 O   0  0
    3.3633   -6.0583    0.0000 C   0  0
    9.0641   -6.1083    0.0000 O   0  0
    9.7886   -4.8767    0.0000 C   0  0
   10.4997   -5.2949    0.0000 C   0  0
    9.7953   -4.0517    0.0000 O   0  0
   10.5131   -3.6450    0.0000 C   0  0  2  0  0  0
   11.2207   -4.0620    0.0000 O   0  0
   11.9385   -3.6554    0.0000 C   0  0  1  0  0  0
   11.9452   -2.8304    0.0000 C   0  0  1  0  0  0
   11.2341   -2.4121    0.0000 C   0  0  1  0  0  0
   10.5163   -2.8188    0.0000 C   0  0  1  0  0  0
    9.8043   -2.4020    0.0000 O   0  0
   11.2408   -1.5871    0.0000 O   0  0
   12.6630   -2.4237    0.0000 O   0  0
   12.6496   -4.0736    0.0000 C   0  0
   -5.1731   -5.2329    0.0000 C   0  0
   -3.6321   -7.8763    0.0000 C   0  0
   -2.2200   -8.7253    0.0000 O   0  0
   -0.5691   -8.7218    0.0000 C   0  0
    9.0874   -2.8102    0.0000 C   0  0
   13.3741   -2.8420    0.0000 C   0  0
 29 30  1  0
  7  8  2  0
 30 31  1  0
 15 16  2  0
 31 32  2  0
 32 33  1  0
 16 17  1  0
 33 34  2  0
  8  9  1  0
 34 35  1  0
 14 18  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 17 19  2  0
 28 38  1  0
  1 10  1  0
 30 39  2  0
 19 20  1  0
 29 40  1  0
  2  3  1  0
 37 41  1  0
 20 21  1  0
 37 42  1  0
 10 11  2  0
 42 43  1  0
 21 22  2  0
 42 44  1  0
  5  6  2  0
 45 44  1  1
 13 23  1  0
  9 12  1  0
 22 24  1  0
 23 24  1  0
  1  2  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 23 25  2  0
 50 51  1  6
 12 13  1  0
 49 52  1  1
  1 26  2  0
 48 53  1  1
  6  7  1  0
 47 54  1  1
  2 27  1  0
 10 55  1  0
 12 14  1  0
 17 56  1  0
 14 28  1  0
 20 57  1  0
  3  4  2  0
 21 58  1  0
 28 29  1  0
 51 59  1  0
 11 15  1  0
 53 60  1  0
M  END
> <Source_Id>
C12070

> <Synonyms>
Pulvomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pulvomycin

> <Canonical_Smiles>
CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\C=C\C=C\C=C\C(=O)C(C)C(O)C(C)C2C\C=C\C=C\C=C\C(O)C(=O)\C(=C\C=C\C(=C\C(O)\C(=C/CC(=O)O2)\C)\C)\C)[C@H](OC)[C@H]1O

> <MMDid>
8948

> <Molecular_Formula>
C47H66O13

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.450345

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    3.1349  -12.3239    0.0000 C   0  0
    3.5656  -12.9304    0.0000 C   0  0
    2.4237  -12.5431    0.0000 C   0  0
    3.4471  -11.6457    0.0000 C   0  0
    4.2432  -12.7705    0.0000 C   0  0  1  0  0  0
    3.1288  -13.5300    0.0000 N   0  0
    2.4245  -13.2880    0.0000 C   0  0
    1.7801  -12.1709    0.0000 C   0  0
    5.2561  -10.5494    0.0000 C   0  0  2  0  0  0
    4.1852  -11.5789    0.0000 C   0  0  1  0  0  0
    4.6159  -12.1854    0.0000 N   0  0
    4.8331  -13.1027    0.0000 C   0  0
    1.7801  -13.6684    0.0000 C   0  0
    1.1337  -12.5431    0.0000 C   0  0
    5.2569  -12.5093    0.0000 C   0  0  2  0  0  0
    5.6428  -12.0220    0.0000 C   0  0
    1.1337  -13.2880    0.0000 C   0  0
    6.2279  -12.3984    0.0000 C   0  0
    6.9564  -12.5561    0.0000 C   0  0
    7.1762  -13.2791    0.0000 C   0  0
    4.5875  -10.1541    0.0000 C   0  0
    3.9129  -10.5391    0.0000 O   0  0
    0.4826  -13.6603    0.0000 O   0  0
   -0.1654  -13.2826    0.0000 C   0  0
  3  8  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
  8 14  2  0
 15  9  1  1
 11 16  1  0
 13 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6  7  1  0
 10  9  1  1
 10 11  1  0
 12 15  1  0
 14 17  1  0
 16 18  1  0
  1  2  2  0
  1  3  1  0
  9 21  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
 21 22  2  0
 17 23  1  0
  3  7  2  0
 23 24  1  0
M  END
> <Source_Id>
C12072

> <Synonyms>
Gardneral

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gardneral

> <Canonical_Smiles>
COc1ccc2c3C[C@H]4[C@@H](C=O)[C@@H]5C[C@H](N4C/C/5=C/C)c3[nH]c2c1

> <MMDid>
8949

> <Molecular_Formula>
C20H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.168128

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
    4.7224  -13.1032    0.0000 C   0  0  1  0  0  0
    5.1198  -13.6680    0.0000 C   0  0
    4.0570  -13.3140    0.0000 C   0  0
    4.7155  -11.4412    0.0000 C   0  0  1  0  0  0
    5.0096  -12.4709    0.0000 C   0  0
    5.7514  -13.5248    0.0000 C   0  0  1  0  0  0
    4.7121  -14.2301    0.0000 N   0  0
    4.0536  -14.0089    0.0000 C   0  0
    3.4551  -12.9627    0.0000 C   0  0
    6.6978  -11.4412    0.0000 C   0  0
    4.2861  -10.8911    0.0000 O   0  0
    5.7018  -12.4041    0.0000 C   0  0  1  0  0  0
    6.0992  -12.9731    0.0000 N   0  0
    6.3039  -13.8319    0.0000 C   0  0
    3.4551  -14.3602    0.0000 C   0  0
    2.8461  -13.3140    0.0000 C   0  0
    6.6944  -13.2802    0.0000 C   0  0  1  0  0  0
    7.0595  -12.8222    0.0000 C   0  0
    2.8461  -14.0089    0.0000 C   0  0
    7.6112  -13.1735    0.0000 C   0  0
    8.2897  -13.3270    0.0000 C   0  0
    8.4970  -13.9959    0.0000 C   0  0
    3.6823  -10.5412    0.0000 C   0  0
    3.6869   -9.8413    0.0000 O   0  0
    3.0739  -10.8872    0.0000 C   0  0
    2.2373  -14.3605    0.0000 O   0  0
    1.6284  -14.0091    0.0000 C   0  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
 11 23  1  0
  1  2  1  0
 23 24  2  0
  1  3  1  0
 23 25  1  0
 19 26  1  0
  1  4  1  0
 26 27  1  0
M  END
> <Source_Id>
C12073

> <Synonyms>
11-Methoxy-vinorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Methoxy-vinorine

> <Canonical_Smiles>
COc1ccc2c(c1)N=C3[C@@H]4C[C@@H]5C6[C@H](C[C@@]23[C@@H]6OC(=O)C)N4C/C/5=C/C

> <MMDid>
8950

> <Molecular_Formula>
C22H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.178693

$$$$

  SciTegic01210910582D

 23 28  0  0  1  0            999 V2000
    4.1141  -12.4615    0.0000 C   0  0  1  0  0  0
    4.5115  -13.0263    0.0000 C   0  0
    3.4487  -12.6723    0.0000 C   0  0
    4.1072  -10.7995    0.0000 C   0  0  1  0  0  0
    4.4013  -11.8292    0.0000 C   0  0
    5.1431  -12.8831    0.0000 C   0  0  1  0  0  0
    4.1038  -13.5884    0.0000 N   0  0
    3.4453  -13.3672    0.0000 C   0  0
    2.8468  -12.3210    0.0000 C   0  0
    6.0895  -10.7995    0.0000 C   0  0
    3.6778  -10.2494    0.0000 O   0  0
    5.0935  -11.7624    0.0000 C   0  0  1  0  0  0
    5.4909  -12.3314    0.0000 N   0  0
    5.6956  -13.1902    0.0000 C   0  0
    2.8468  -13.7185    0.0000 C   0  0
    2.2378  -12.6723    0.0000 C   0  0
    6.0861  -12.6385    0.0000 C   0  0  1  0  0  0
    6.4512  -12.1805    0.0000 C   0  0
    2.2378  -13.3672    0.0000 C   0  0
    7.0029  -12.5318    0.0000 C   0  0
    7.6814  -12.6853    0.0000 C   0  0
    7.8887  -13.3542    0.0000 C   0  0
    4.3153  -14.2498    0.0000 C   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
  1  2  1  0
  1  3  1  0
  7 23  1  0
M  END
> <Source_Id>
C12075

> <Synonyms>
Tetraphyllicine
 NSC72114

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetraphyllicine

> <Canonical_Smiles>
C\C=C/1\CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4O)C3N(C)c6ccccc56

> <MMDid>
8951

> <Molecular_Formula>
C20H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.188863

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    3.9814  -11.9225    0.0000 C   0  0  1  0  0  0
    3.9814  -12.7467    0.0000 C   0  0  1  0  0  0
    4.6986  -11.5087    0.0000 C   0  0
    3.1951  -11.6674    0.0000 C   0  0  1  0  0  0
    3.9745  -11.0949    0.0000 C   0  0
    4.6951  -13.1639    0.0000 C   0  0  2  0  0  0
    3.1986  -13.0053    0.0000 C   0  0  1  0  0  0
    3.7641  -13.5432    0.0000 O   0  0
    5.4089  -11.9225    0.0000 C   0  0  2  0  0  0
    2.7124  -12.3363    0.0000 C   0  0
    2.6055  -11.0811    0.0000 C   0  0
    4.6848  -10.6949    0.0000 C   0  0
    5.4089  -12.7467    0.0000 C   0  0  1  0  0  0
    5.2779  -13.7501    0.0000 C   0  0
    4.1055  -13.7467    0.0000 C   0  0
    2.9434  -13.7880    0.0000 O   0  0
    5.4020  -11.0984    0.0000 O   0  0
    4.6883   -9.8673    0.0000 O   0  0
    6.2331  -12.7467    0.0000 C   0  0
    5.9917  -13.3294    0.0000 O   0  0
    4.6917  -14.3329    0.0000 O   0  0
    6.1020  -13.7536    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  6
  9  3  1  6
  4 10  1  0
  4 11  1  1
  5 12  1  0
  6 13  1  0
  6 14  1  6
  6 15  1  1
  7 16  1  6
  9 17  1  0
 12 18  2  0
 13 19  1  1
 13 20  1  6
 14 21  1  0
 14 22  2  0
  7 10  1  0
  9 13  1  0
 12 17  1  0
 15 21  1  0
M  END
> <Source_Id>
C12076

> <Synonyms>
Deoxyanisatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyanisatin

> <Canonical_Smiles>
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@@H](OC(=O)C3)[C@](C)(O)[C@@]24COC4=O

> <MMDid>
8952

> <Molecular_Formula>
C15H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.120905

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    2.7703  -13.2338    0.0000 C   0  0  1  0  0  0
    2.5537  -14.0288    0.0000 C   0  0
    2.9774  -14.0288    0.0000 C   0  0
    3.1313  -14.6140    0.0000 O   0  0
    1.7511  -14.2428    0.0000 O   0  0
    5.6643  -10.7473    0.0000 C   0  0
    4.2209  -10.7458    0.0000 C   0  0
    4.9541  -10.3327    0.0000 C   0  0
    4.2210  -11.5731    0.0000 C   0  0
    4.2138  -13.2465    0.0000 C   0  0
    4.9417  -12.8208    0.0000 C   0  0
    6.3750  -10.3291    0.0000 C   0  0
    3.5000  -12.8268    0.0000 C   0  0  2  0  0  0
    3.5116  -11.9916    0.0000 C   0  0  2  0  0  0
    2.7935  -11.5634    0.0000 C   0  0
    2.0638  -11.9704    0.0000 C   0  0
    2.0522  -12.8056    0.0000 C   0  0
    3.5000  -11.1625    0.0000 C   0  0
    5.6542  -11.5709    0.0000 C   0  0
    4.9417  -11.9792    0.0000 C   0  0
    6.3708   -9.5042    0.0000 C   0  0
    7.0875  -10.7375    0.0000 C   0  0
  2  5  2  0
  1  2  1  6
  1  3  1  1
  2  4  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
  1 13  1  0
 14  9  1  0
  9 20  2  0
  8  7  1  0
  6 12  1  0
 14 18  1  1
  6 19  2  0
  9  7  1  0
 19 20  1  0
 13 10  1  1
 12 21  1  0
  6  8  1  0
 12 22  1  0
 10 11  1  0
 20 11  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C12077

> <Synonyms>
Palustric acid
 NSC 148945
 8,13-Abietadien-18-oic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Palustric acid

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)[C@@]3(C)CCC[C@](C)([C@@H]3CC2)C(=O)O

> <MMDid>
8953

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    2.7703  -13.2338    0.0000 C   0  0  1  0  0  0
    2.5537  -14.0288    0.0000 C   0  0
    2.9774  -14.0288    0.0000 C   0  0
    3.1313  -14.6140    0.0000 O   0  0
    1.7511  -14.2428    0.0000 O   0  0
    5.6643  -10.7473    0.0000 C   0  0
    4.2209  -10.7458    0.0000 C   0  0
    4.9541  -10.3327    0.0000 C   0  0
    4.2210  -11.5731    0.0000 C   0  0
    4.2138  -13.2465    0.0000 C   0  0
    4.9417  -12.8208    0.0000 C   0  0
    6.3750  -10.3291    0.0000 C   0  0
    3.5000  -12.8268    0.0000 C   0  0  2  0  0  0
    3.5116  -11.9916    0.0000 C   0  0  2  0  0  0
    2.7935  -11.5634    0.0000 C   0  0
    2.0638  -11.9704    0.0000 C   0  0
    2.0522  -12.8056    0.0000 C   0  0
    3.5000  -11.1625    0.0000 C   0  0
    5.6542  -11.5709    0.0000 C   0  0
    4.9417  -11.9792    0.0000 C   0  0
    6.3708   -9.5042    0.0000 C   0  0
    7.0875  -10.7375    0.0000 C   0  0
  2  5  2  0
  1  2  1  6
  1  3  1  1
  2  4  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
  1 13  1  0
 14  9  1  0
  9 20  1  0
  8  7  1  0
  6 12  1  0
 14 18  1  1
  6 19  1  0
  9  7  2  0
 19 20  2  0
 13 10  1  1
 12 21  1  0
  6  8  2  0
 12 22  1  0
 10 11  1  0
 20 11  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C12078
LMPR0104050005

> <Synonyms>
Dehydroabietic acid
 (-)-Dehydroabietic acid
 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid
 Abieta-8,11,13-trien-18-oic acid
 Dehydroabietate
LMPR0104050005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dehydroabietic acid

> <Canonical_Smiles>
CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1

> <MMDid>
8954

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
    1.5625   -2.8501    0.0000 C   0  0  1  0  0  0
    0.8487   -2.4329    0.0000 O   0  0
    1.5625   -3.6811    0.0000 C   0  0  1  0  0  0
    2.2797   -2.4363    0.0000 O   0  0
    0.1280   -2.8501    0.0000 C   0  0  1  0  0  0
    0.8487   -4.0915    0.0000 C   0  0  2  0  0  0
    2.2797   -4.0915    0.0000 O   0  0
    2.9935   -2.8467    0.0000 C   0  0
    0.1280   -3.6811    0.0000 C   0  0  2  0  0  0
   -0.5927   -2.4329    0.0000 C   0  0
    0.8487   -4.9225    0.0000 O   0  0
    2.9935   -3.6708    0.0000 C   0  0
    3.7108   -2.4329    0.0000 C   0  0
   -0.5927   -4.0949    0.0000 O   0  0
   -1.3099   -2.8501    0.0000 O   0  0
    3.7108   -4.0811    0.0000 C   0  0
    4.4246   -2.8467    0.0000 C   0  0
    4.4246   -3.6708    0.0000 C   0  0
    5.1384   -4.0811    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
 18 19  1  0
  6  9  1  0
 17 18  1  0
M  END
> <Source_Id>
C12079

> <Synonyms>
alpha-Arbutin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Arbutin

> <Canonical_Smiles>
OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8955

> <Molecular_Formula>
C12H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.089605

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
    0.6213   -3.5872    0.0000 C   0  0
    1.0296   -2.8705    0.0000 C   0  0
    0.2046   -2.8705    0.0000 C   0  0
   -2.2458   -5.2250    0.0000 C   0  0
   -2.2458   -6.0500    0.0000 C   0  0
   -1.5296   -6.4625    0.0000 C   0  0
   -0.8212   -6.0500    0.0000 C   0  0
   -0.1085   -6.4655    0.0000 C   0  0
    0.6038   -6.0539    0.0000 C   0  0
    1.3127   -6.4718    0.0000 C   0  0
    2.0290   -6.0668    0.0000 C   0  0
    2.0365   -5.2440    0.0000 C   0  0
    0.6078   -5.2328    0.0000 C   0  0
    1.3238   -4.8272    0.0000 C   0  0
    1.3305   -4.0044    0.0000 C   0  0
   -1.5296   -4.8125    0.0000 C   0  0
   -0.8194   -5.2280    0.0000 C   0  0
   -0.1044   -4.8207    0.0000 C   0  0
   -0.0997   -3.9979    0.0000 C   0  0
   -0.8099   -3.5823    0.0000 C   0  0
   -1.5249   -3.9896    0.0000 C   0  0
    2.0484   -3.5978    0.0000 O   0  0
    2.7539   -4.8367    0.0000 O   0  0
    1.3052   -7.2968    0.0000 O   0  0
   -0.1101   -7.2905    0.0000 O   0  0
   -1.5277   -7.2875    0.0000 O   0  0
   -2.9601   -4.8121    0.0000 C   0  0
   -2.2370   -3.5730    0.0000 O   0  0
  1  2  1  0
 18 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
  1 19  1  0
 17  7  2  0
  7  8  1  0
  8  9  1  0
  1  3  1  0
  4  5  1  0
  5  6  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  6  7  1  0
 15 22  2  0
 13  9  2  0
 12 23  1  0
  9 10  1  0
 10 24  1  0
 10 11  2  0
  8 25  2  0
 11 12  1  0
  6 26  1  0
 12 14  2  0
  4 27  1  0
 16  4  2  0
 21 28  1  0
M  END
> <Source_Id>
C12080

> <Synonyms>
Resistomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Resistomycin

> <Canonical_Smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)c4C(=O)C(C)(C)c5cc(O)c1c2c5c34

> <MMDid>
8956

> <Molecular_Formula>
C22H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.09469

$$$$

  SciTegic01210910582D

 64 71  0  0  1  0            999 V2000
    1.5458   -4.4668    0.0000 C   0  0  1  0  0  0
    1.5708   -5.2887    0.0000 C   0  0  2  0  0  0
    0.8165   -4.0745    0.0000 O   0  0
    2.3002   -5.6850    0.0000 O   0  0
    0.8658   -5.7269    0.0000 C   0  0  2  0  0  0
    0.1090   -4.4986    0.0000 C   0  0  1  0  0  0
    2.3245   -6.5153    0.0000 C   0  0  1  0  0  0
    0.1364   -5.3305    0.0000 C   0  0  1  0  0  0
    0.8855   -6.5585    0.0000 O   0  0
   -0.6233   -4.1047    0.0000 C   0  0
    3.0552   -6.9122    0.0000 C   0  0  2  0  0  0
    1.6088   -6.9474    0.0000 O   0  0
   -0.5779   -5.7714    0.0000 O   0  0
   -0.6436   -3.2814    0.0000 O   0  0
   -1.3269   -4.5434    0.0000 O   0  0
    3.7579   -6.4815    0.0000 O   0  0
    3.0749   -7.7439    0.0000 C   0  0  2  0  0  0
    1.6349   -7.7817    0.0000 C   0  0
    4.4780   -6.8764    0.0000 C   0  0  1  0  0  0
    2.3673   -8.1798    0.0000 C   0  0  2  0  0  0
    3.7973   -8.1449    0.0000 O   0  0
    5.1800   -6.4268    0.0000 C   0  0  1  0  0  0
    4.5196   -7.7124    0.0000 O   0  0
    2.3853   -9.0144    0.0000 O   0  0
    5.9189   -6.8085    0.0000 C   0  0  1  0  0  0
    5.1813   -5.6043    0.0000 O   0  0
    5.2632   -8.0905    0.0000 C   0  0  2  0  0  0
    5.9603   -7.6363    0.0000 C   0  0  2  0  0  0
    6.6155   -6.3541    0.0000 O   0  0
    6.7017   -8.0108    0.0000 O   0  0
    5.1482   -2.4047    0.0000 C   0  0  1  0  0  0
    5.8615   -2.8255    0.0000 C   0  0  2  0  0  0
    4.4272   -2.8186    0.0000 C   0  0  2  0  0  0
    5.1551   -1.5761    0.0000 C   0  0
    6.5755   -2.4116    0.0000 C   0  0  1  0  0  0
    5.8615   -3.6541    0.0000 C   0  0
    5.8512   -1.9901    0.0000 C   0  0
    4.4237   -3.6472    0.0000 C   0  0  1  0  0  0
    3.7019   -2.4013    0.0000 C   0  0
    4.4203   -1.9866    0.0000 C   0  0
    5.8719   -1.1649    0.0000 C   0  0
    6.5859   -1.5864    0.0000 C   0  0
    7.2897   -2.8359    0.0000 C   0  0
    6.5686   -3.2402    0.0000 C   0  0
    5.1413   -4.0653    0.0000 C   0  0
    3.7019   -4.0618    0.0000 C   0  0  2  0  0  0
    2.9817   -2.8186    0.0000 C   0  0
    7.3103   -1.1863    0.0000 C   0  0  1  0  0  0
    8.0099   -2.4330    0.0000 C   0  0
    2.9817   -3.6472    0.0000 C   0  0  2  0  0  0
    3.9194   -4.8664    0.0000 C   0  0
    3.2819   -4.7829    0.0000 C   0  0
    8.0168   -1.6079    0.0000 C   0  0  1  0  0  0
    7.3207   -0.3612    0.0000 C   0  0
    2.2691   -4.0618    0.0000 O   0  0
    8.7294   -1.2070    0.0000 C   0  0  1  0  0  0
    8.0099   -0.7793    0.0000 C   0  0
    8.0417    0.0425    0.0000 C   0  0
    8.7398   -0.3819    0.0000 C   0  0
    9.4512   -1.6285    0.0000 O   0  0
    8.2534    0.8446    0.0000 C   0  0
    7.6160    0.7614    0.0000 C   0  0
    4.3250   -5.5793    0.0000 O   0  0
    5.3073   -8.9143    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  6 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  6
 11 17  1  0
 12 18  1  0
 19 16  1  1
 17 20  1  0
 17 21  1  1
 19 22  1  0
 19 23  1  0
 20 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  0
 25 28  1  0
 25 29  1  6
 28 30  1  1
  6  8  1  0
 18 20  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  0
 32 37  1  1
 33 38  1  0
 33 39  1  0
 33 40  1  1
 34 41  1  0
 35 42  1  0
 35 43  1  0
 35 44  1  6
 36 45  1  0
 38 46  1  0
 39 47  1  0
 42 48  1  0
 43 49  1  0
 46 50  1  0
 46 51  1  1
 46 52  1  6
 48 53  1  0
 48 54  1  6
 50 55  1  1
 53 56  1  0
 53 57  1  1
 54 58  1  0
 56 59  1  0
 56 60  1  1
 58 61  1  0
 58 62  1  0
 38 45  1  1
 41 42  2  0
 47 50  1  0
 49 53  1  0
 58 59  1  0
  1 55  1  1
 27 28  1  0
 51 63  1  0
 27 64  1  6
M  END
> <Source_Id>
C12081

> <Synonyms>
Soyasaponin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Soyasaponin II

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@@]67C)[C@@]4(C)CO)C(=O)O)[C
@H](O)[C@H](O)[C@H]1O

> <MMDid>
8957

> <Molecular_Formula>
C47H76O17

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.508255

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    6.2000   -5.3084    0.0000 C   0  0  1  0  0  0
    6.2250   -6.1261    0.0000 C   0  0  2  0  0  0
    5.4748   -4.9203    0.0000 O   0  0
    6.9502   -6.5224    0.0000 O   0  0
    5.5241   -6.5643    0.0000 C   0  0  2  0  0  0
    4.7715   -5.3402    0.0000 C   0  0  1  0  0  0
    6.9745   -7.3486    0.0000 C   0  0  1  0  0  0
    4.7989   -6.1679    0.0000 C   0  0  1  0  0  0
    5.5438   -7.3918    0.0000 O   0  0
    4.0434   -4.9463    0.0000 C   0  0
    7.7010   -7.7413    0.0000 C   0  0  2  0  0  0
    6.2630   -7.7765    0.0000 O   0  0
    4.0888   -6.6047    0.0000 O   0  0
    4.0231   -4.1272    0.0000 O   0  0
    3.3439   -5.3850    0.0000 O   0  0
    8.4037   -7.3148    0.0000 O   0  0
    7.7207   -8.5688    0.0000 C   0  0  2  0  0  0
    6.2891   -8.6066    0.0000 C   0  0  1  0  0  0
    9.1197   -7.7055    0.0000 C   0  0  1  0  0  0
    7.0173   -9.0047    0.0000 C   0  0  2  0  0  0
    8.4390   -8.9698    0.0000 O   0  0
    5.5791   -9.0398    0.0000 C   0  0
    9.8175   -7.2601    0.0000 C   0  0  1  0  0  0
    9.1613   -8.5373    0.0000 O   0  0
    7.0353   -9.8352    0.0000 O   0  0
   10.5522   -7.6376    0.0000 C   0  0  1  0  0  0
    9.7771   -6.4417    0.0000 O   0  0
    9.9007   -8.9154    0.0000 C   0  0  2  0  0  0
   10.5936   -8.4612    0.0000 C   0  0  2  0  0  0
   11.2447   -7.1874    0.0000 O   0  0
    9.9455   -9.7402    0.0000 C   0  0
   11.3309   -8.8357    0.0000 O   0  0
    6.9191   -4.9076    0.0000 O   0  0
    4.8566   -8.6375    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  6 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  6
 11 17  1  0
 12 18  1  0
 19 16  1  1
 17 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 26 29  1  0
 26 30  1  6
 28 31  1  6
 29 32  1  1
  6  8  1  0
 18 20  1  0
  1 33  1  1
 28 29  1  0
 22 34  1  0
M  END
> <Source_Id>
C12082

> <Synonyms>
alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta- D-glucuronopyranoside
 beta-Fabatriose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta- D-glucuronopyranoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)O[C@@H]([C@@H](O)[C@@H]3O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
8958

> <Molecular_Formula>
C18H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.15339

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   12.6965   -8.5894    0.0000 C   0  0
   13.5250   -8.5894    0.0000 C   0  0
   14.2439   -9.0016    0.0000 C   0  0
   14.9585   -8.5894    0.0000 C   0  0
   15.7871   -8.5894    0.0000 C   0  0
   16.5094   -9.0016    0.0000 C   0  0
   17.2241   -8.5894    0.0000 C   0  0
    7.7099   -9.0191    0.0000 C   0  0
    6.9945   -8.6069    0.0000 C   0  0
    6.1659   -8.6069    0.0000 C   0  0
    5.4547   -9.0191    0.0000 C   0  0
    4.7255   -8.6069    0.0000 C   0  0
    4.0109   -9.0191    0.0000 C   0  0
    3.2921   -8.6069    0.0000 C   0  0
    2.5740   -9.0191    0.0000 O   0  0
    3.2921   -7.7741    0.0000 O   0  0
    8.4208   -8.6042    0.0000 C   0  0
    9.1333   -9.0125    0.0000 C   0  0
    9.8458   -8.6000    0.0000 C   0  0
   10.5583   -9.0083    0.0000 C   0  0
   11.2708   -8.5958    0.0000 C   0  0
   11.9833   -9.0042    0.0000 C   0  0
  1  2  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  2  3  1  0
  8 17  2  0
  3  4  1  0
 17 18  1  0
  4  5  2  0
 18 19  2  0
  5  6  1  0
 19 20  1  0
  6  7  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
M  END
> <Source_Id>
C12083
LMFA01030760

> <Synonyms>
(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid
 (5Z,7E,9E,14Z,17Z)-Eicosapentaenoate
LMFA01030760

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC(=O)O

> <MMDid>
8959

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    6.9094   -4.0181    0.0000 C   0  0
    6.9094   -4.8422    0.0000 C   0  0
    6.1921   -3.6009    0.0000 C   0  0
    7.6232   -3.6009    0.0000 O   0  0
    7.6266   -5.2560    0.0000 C   0  0
    5.4749   -4.0112    0.0000 C   0  0
    8.3404   -4.0147    0.0000 C   0  0
    8.3439   -4.8422    0.0000 C   0  0
    7.6266   -6.0836    0.0000 O   0  0
    4.7611   -3.5940    0.0000 C   0  0
    9.0611   -3.5974    0.0000 O   0  0
    4.7611   -2.7664    0.0000 C   0  0
    4.0473   -4.0112    0.0000 C   0  0
    4.0473   -2.3526    0.0000 C   0  0
    3.3301   -3.5940    0.0000 C   0  0
    3.3301   -2.7664    0.0000 C   0  0
    2.6094   -2.3526    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
  7  8  1  0
 15 16  2  0
M  END
> <Source_Id>
C12085

> <Synonyms>
Bis-noryangonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis-noryangonin

> <Canonical_Smiles>
OC1=CC(=O)OC(=C1)\C=C\c2ccc(O)cc2

> <MMDid>
8960

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    6.4928  -12.5056    0.0000 C   0  0
    6.4928  -13.3297    0.0000 C   0  0
    7.2066  -12.0884    0.0000 O   0  0
    7.2100  -13.7435    0.0000 C   0  0
    7.9238  -12.5022    0.0000 C   0  0
    7.9273  -13.3297    0.0000 C   0  0
    7.2100  -14.5711    0.0000 O   0  0
    8.6445  -12.0849    0.0000 O   0  0
    5.7772  -12.0950    0.0000 C   0  0
    5.0638  -12.5094    0.0000 C   0  0
    4.3483  -12.0988    0.0000 C   0  0
    5.0660  -13.3344    0.0000 O   0  0
    4.3461  -11.2738    0.0000 C   0  0
    3.6305  -10.8632    0.0000 C   0  0
    3.6297  -10.0390    0.0000 C   0  0
    2.9142   -9.6284    0.0000 C   0  0
    2.2008  -10.0428    0.0000 C   0  0
    2.2030  -10.8678    0.0000 C   0  0
    2.9186  -11.2784    0.0000 C   0  0
    1.4852   -9.6322    0.0000 O   0  0
  9 10  1  0
  1  3  1  0
 10 11  1  0
  2  4  1  0
 10 12  2  0
  3  5  1  0
 11 13  2  0
  4  6  2  0
 13 14  1  0
  4  7  1  0
  5  8  2  0
  5  6  1  0
  1  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1  2  2  0
 17 20  1  0
M  END
> <Source_Id>
C12087

> <Synonyms>
p-Coumaroyltriacetic acid lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Coumaroyltriacetic acid lactone

> <Canonical_Smiles>
OC1=CC(=O)OC(=C1)CC(=O)\C=C\c2ccc(O)cc2

> <MMDid>
8961

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    5.4333  -10.3042    0.0000 C   0  0
    5.4333  -11.1292    0.0000 C   0  0
    6.1495  -11.5417    0.0000 C   0  0
    6.8615  -11.1292    0.0000 C   0  0
    6.8615  -10.3042    0.0000 C   0  0
    6.1495   -9.8917    0.0000 C   0  0
    7.5763   -9.8922    0.0000 O   0  0
    4.7191  -11.5420    0.0000 C   0  0
    4.0044  -11.1299    0.0000 C   0  0
    3.2901  -11.5428    0.0000 C   0  0
    2.5754  -11.1306    0.0000 C   0  0
    3.2906  -12.3678    0.0000 O   0  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
  2  8  1  0
  2  3  1  0
  8  9  2  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 10 12  2  0
M  END
> <Source_Id>
C12088

> <Synonyms>
4-Hydroxycinnamoylmethane
 p-Hydroxybenzalacetone
 4-(p-Hydroxyphenyl)-3-buten-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxycinnamoylmethane

> <Canonical_Smiles>
CC(=O)\C=C\c1ccc(O)cc1

> <MMDid>
8962

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   -0.9500  -14.6792    0.0000 C   0  0
   -0.2375  -14.2667    0.0000 C   0  0
    0.4750  -14.6792    0.0000 N   0  0
    1.1875  -14.2667    0.0000 C   0  0
    1.9000  -14.6792    0.0000 C   0  0
    2.6125  -14.2667    0.0000 S   0  0
    3.3250  -14.6792    0.0000 C   0  0
    4.0375  -14.2667    0.0000 C   0  0
    4.7500  -14.6792    0.0000 C   0  0
    5.4625  -14.2667    0.0000 C   0  0
   -0.2375  -13.4417    0.0000 O   0  0
    3.3250  -15.5042    0.0000 O   0  0
    4.7500  -15.5042    0.0000 O   0  0
    5.4615  -13.4417    0.0000 C   0  0
    6.1755  -13.0283    0.0000 C   0  0
    6.8870  -13.4386    0.0000 C   0  0
    7.6010  -13.0253    0.0000 C   0  0
    7.6000  -12.2003    0.0000 C   0  0
    6.8851  -11.7886    0.0000 C   0  0
    6.1711  -12.2020    0.0000 C   0  0
    8.3140  -11.7869    0.0000 O   0  0
  2 11  2  0
  5  6  1  0
  7 12  2  0
  1  2  1  0
  9 13  2  0
  6  7  1  0
 10 14  2  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 18 21  1  0
M  END
> <Source_Id>
C12089

> <Synonyms>
NAC-Diketide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NAC-Diketide

> <Canonical_Smiles>
CC(=O)NCCSC(=O)CC(=O)\C=C\c1ccc(O)cc1

> <MMDid>
8963

> <Molecular_Formula>
C15H17NO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.08783

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   17.1125  -12.2375    0.0000 C   0  0
   17.1125  -13.0667    0.0000 C   0  0
   16.3921  -13.4834    0.0000 C   0  0
   15.6759  -13.0667    0.0000 C   0  0
   15.6759  -12.2375    0.0000 C   0  0
   16.3921  -11.8250    0.0000 C   0  0
   14.9571  -11.8255    0.0000 O   0  0
   17.8268  -13.4837    0.0000 C   0  0
   18.5456  -13.0674    0.0000 C   0  0
   19.2640  -13.4845    0.0000 C   0  0
   19.9804  -13.0662    0.0000 O   0  0
   20.6988  -13.4833    0.0000 C   0  0
   20.6983  -14.3124    0.0000 C   0  0
   19.9796  -14.7245    0.0000 C   0  0
   19.2611  -14.3117    0.0000 C   0  0
   21.4177  -13.0670    0.0000 O   0  0
   21.4168  -14.7253    0.0000 C   0  0
   19.9791  -15.5537    0.0000 O   0  0
  8  9  2  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
  1  2  2  0
 12 16  2  0
  2  8  1  0
 13 17  1  0
  2  3  1  0
 14 18  1  0
M  END
> <Source_Id>
C12090

> <Synonyms>
Methylstyrylpyron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylstyrylpyron

> <Canonical_Smiles>
CC1=C(O)C=C(OC1=O)\C=C\c2ccc(O)cc2

> <MMDid>
8964

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 60 67  0  0  1  0            999 V2000
    4.1345  -16.1299    0.0000 C   0  0  2  0  0  0
    3.4233  -15.7152    0.0000 O   0  0
    2.7065  -16.1273    0.0000 C   0  0  1  0  0  0
    2.7050  -16.9500    0.0000 C   0  0  2  0  0  0
    3.4203  -17.3607    0.0000 C   0  0  1  0  0  0
    4.1330  -16.9526    0.0000 C   0  0  1  0  0  0
    6.2610  -13.2737    0.0000 C   0  0  2  0  0  0
    5.5563  -13.6798    0.0000 O   0  0
    6.9695  -13.6795    0.0000 C   0  0  1  0  0  0
    5.5590  -14.4992    0.0000 C   0  0  1  0  0  0
    6.9733  -14.4915    0.0000 C   0  0  2  0  0  0
    7.6756  -13.2653    0.0000 O   0  0
    6.2675  -14.9051    0.0000 C   0  0  2  0  0  0
    4.8508  -14.9114    0.0000 C   0  0
    7.6818  -14.8973    0.0000 O   0  0
    6.2678  -15.7231    0.0000 O   0  0
    4.8524  -15.7273    0.0000 O   0  0
    3.4114  -18.1776    0.0000 O   0  0
    1.9942  -15.7106    0.0000 C   0  0
    4.8426  -17.3623    0.0000 O   0  0
    1.9939  -17.3570    0.0000 O   0  0
    1.2826  -16.1209    0.0000 O   0  0
    6.2599  -12.4487    0.0000 O   0  0
    4.1379  -12.0384    0.0000 C   0  0  2  0  0  0
    4.8442  -12.4487    0.0000 C   0  0  2  0  0  0
    4.1379  -11.2184    0.0000 C   0  0  1  0  0  0
    5.5469  -12.0384    0.0000 C   0  0  1  0  0  0
    4.8442  -13.2653    0.0000 O   0  0
    4.8442  -10.7740    0.0000 O   0  0
    3.4318  -10.8157    0.0000 C   0  0
    5.5469  -11.2184    0.0000 C   0  0  1  0  0  0
    6.2599  -10.8157    0.0000 O   0  0
    4.1339  -13.6736    0.0000 C   0  0
   10.4951   -9.1927    0.0000 C   0  0  2  0  0  0
    9.7856   -9.5955    0.0000 C   0  0  1  0  0  0
   10.5020   -8.3796    0.0000 C   0  0  1  0  0  0
   11.8972   -9.2065    0.0000 C   0  0
   10.4883  -10.0024    0.0000 O   0  0
    9.0862   -9.1823    0.0000 C   0  0  1  0  0  0
    9.7856  -10.4085    0.0000 C   0  0
   11.2116   -7.9831    0.0000 C   0  0  2  0  0  0
    9.7993   -7.9658    0.0000 C   0  0
   10.4986   -7.5631    0.0000 C   0  0
   11.9075   -8.4003    0.0000 C   0  0
    8.3793   -9.5886    0.0000 C   0  0  2  0  0  0
    9.0966   -8.3693    0.0000 C   0  0
    9.0828  -10.8154    0.0000 C   0  0
   11.2185   -7.1700    0.0000 C   0  0
    8.3801  -10.4051    0.0000 C   0  0  2  0  0  0
    7.6697   -9.1823    0.0000 C   0  0
    8.3766   -8.7685    0.0000 C   0  0
   10.9668   -6.3983    0.0000 C   0  0
   12.0351   -7.1666    0.0000 C   0  0
    7.6697  -10.8120    0.0000 C   0  0
    6.9670   -9.5886    0.0000 C   0  0
   11.6289   -5.9197    0.0000 O   0  0
   12.2800   -6.3983    0.0000 C   0  0
    6.9670  -10.4051    0.0000 C   0  0  2  0  0  0
   13.0585   -6.1473    0.0000 O   0  0
    3.4228  -12.4499    0.0000 O   0  0
 11 13  1  0
  1 17  1  1
  1  2  1  0
  5 18  1  1
  2  3  1  0
  3 19  1  1
  3  4  1  0
  7 23  1  1
  6 20  1  6
  4  5  1  0
  4 21  1  6
  5  6  1  0
 19 22  1  0
  6  1  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  6
 10 13  1  0
 10 14  1  1
 11 15  1  1
 13 16  1  6
 28 33  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 26 30  1  6
 27 31  1  0
 27 23  1  1
 31 32  1  1
 29 31  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  1
 35 39  1  0
 35 40  1  6
 36 41  1  0
 36 42  1  0
 36 43  1  1
 37 44  1  0
 39 45  1  0
 39 46  1  1
 40 47  1  0
 41 48  1  1
 45 49  1  0
 45 50  1  0
 45 51  1  1
 48 52  1  0
 48 53  2  0
 49 54  1  6
 50 55  1  0
 52 56  1  0
 53 57  1  0
 54 58  1  0
 57 59  2  0
 58 32  1  1
 41 44  1  0
 42 46  1  0
 47 49  1  0
 55 58  1  0
 56 57  1  0
 14 17  1  0
 24 60  1  1
M  END
> <Source_Id>
C12091

> <Synonyms>
Cerberoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cerberoside

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C
@H]7O

> <MMDid>
8965

> <Molecular_Formula>
C42H66O18

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.42492

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
    2.9815   -1.7500    0.0000 N   0  0
    2.6711   -3.0534    0.0000 C   0  0  1  0  0  0
    1.6711   -1.7500    0.0000 C   0  0
    2.9849   -0.9914    0.0000 C   0  0
    2.4435   -3.7569    0.0000 C   0  0  1  0  0  0
    2.0504   -2.6052    0.0000 O   0  0
    1.6711   -0.9914    0.0000 C   0  0
    1.0125   -2.1328    0.0000 N   0  0
    2.3297   -0.6129    0.0000 N   0  0
    1.6780   -3.7569    0.0000 C   0  0  1  0  0  0
    2.8849   -4.3638    0.0000 O   0  0
    1.4401   -3.0431    0.0000 C   0  0  1  0  0  0
    1.0125   -0.6178    0.0000 C   0  0
    0.3642   -1.7500    0.0000 C   0  0
    1.2953   -4.2948    0.0000 O   0  0
    0.7401   -2.8224    0.0000 C   0  0
    0.3642   -0.9914    0.0000 N   0  0
    1.0125    0.1255    0.0000 N   0  0
    0.4953   -4.2914    0.0000 P   0  0
   -0.2875   -3.3052    0.0000 O   0  0
    0.5539   -3.5776    0.0000 O   0  0
   -0.2358   -4.3086    0.0000 O   0  0
    0.4918   -5.0431    0.0000 O   0  0
   -1.4841   -3.3190    0.0000 P   0  0
   -1.4841   -4.9086    0.0000 O   0  0
   -1.4772   -2.5603    0.0000 O   0  0
   -2.2358   -3.3086    0.0000 O   0  0
   -1.4806   -6.4362    0.0000 P   0  0
   -0.6978   -6.4224    0.0000 O   0  0
   -1.4909   -7.3259    0.0000 O   0  0
   -2.2323   -6.4224    0.0000 O   0  0
   -0.0530   -6.0466    0.0000 C   0  0
    0.5987   -6.4224    0.0000 C   0  0
    1.2470   -6.0466    0.0000 C   0  0
    0.5884   -7.0879    0.0000 C   0  0
    0.5815   -5.6466    0.0000 C   0  0
    1.8987   -6.4224    0.0000 C   0  0
    1.2470   -5.2983    0.0000 O   0  0
    2.5470   -6.0466    0.0000 N   0  0
    1.8987   -7.1741    0.0000 O   0  0
    3.1953   -6.4224    0.0000 C   0  0
    3.8470   -6.0466    0.0000 C   0  0
    4.4953   -6.4224    0.0000 C   0  0
    5.1435   -6.0466    0.0000 N   0  0
    4.4953   -7.1707    0.0000 O   0  0
    5.7953   -6.4224    0.0000 C   0  0
    6.4435   -6.0466    0.0000 C   0  0
    7.0918   -6.4259    0.0000 S   0  0
    7.7401   -6.0500    0.0000 C   0  0
    8.3884   -6.4259    0.0000 C   0  0
    7.7435   -5.2983    0.0000 O   0  0
    9.0470   -6.0466    0.0000 C   0  0
    8.3884   -7.1741    0.0000 C   0  0
    9.7022   -6.4293    0.0000 C   0  0
    9.0470   -5.2948    0.0000 N   0  0
    9.0401   -7.5569    0.0000 C   0  0
    9.6987   -7.1879    0.0000 C   0  0
    8.3959   -4.9189    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 53  2  0
 52 54  2  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  2  0
 55 58  1  0
M  END
> <Source_Id>
C12092

> <Synonyms>
N-Methylanthraniloyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylanthraniloyl-CoA

> <Canonical_Smiles>
CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
8966

> <Molecular_Formula>
C29H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.167979

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   20.0465  -15.7685    0.0000 C   0  0
   20.0454  -14.9393    0.0000 C   0  0
   19.3245  -14.5236    0.0000 C   0  0
   19.3267  -16.1819    0.0000 C   0  0
   18.6100  -15.7703    0.0000 C   0  0
   18.6124  -14.9412    0.0000 C   0  0
   17.8992  -14.5224    0.0000 C   0  0
   17.8943  -16.1808    0.0000 N   0  0
   17.1769  -15.7661    0.0000 C   0  0
   17.1832  -14.9391    0.0000 C   0  0
   16.4697  -14.5180    0.0000 C   0  0
   15.7497  -14.9281    0.0000 C   0  0
   15.7434  -15.7551    0.0000 C   0  0
   16.4570  -16.1720    0.0000 C   0  0
   17.8919  -17.0099    0.0000 C   0  0
   17.8997  -13.6933    0.0000 O   0  0
   19.3215  -13.6944    0.0000 O   0  0
   20.7655  -16.1804    0.0000 O   0  0
  8  5  1  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
  8 15  1  0
  6  7  1  0
  7 16  2  0
  7 10  1  0
  3 17  1  0
  9  8  1  0
  1 18  1  0
M  END
> <Source_Id>
C12093
13-DIHYDROXY-N-METHYLACRIDONE

> <Synonyms>
1,3-Dihydroxy-N-methylacridone
1,3-dihydroxy-N-methylacridone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,3-Dihydroxy-N-methylacridone

> <Canonical_Smiles>
CN1c2ccccc2C(=O)c3c(O)cc(O)cc13

> <MMDid>
8967

> <Molecular_Formula>
C14H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.073894

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
    1.7258   -3.9637    0.0000 C   0  0
    1.0120   -4.3775    0.0000 O   0  0
    1.0041   -5.2000    0.0000 C   0  0
    0.2858   -5.6057    0.0000 C   0  0
    1.7146   -5.6193    0.0000 O   0  0
    0.2791   -6.4292    0.0000 C   0  0
   -0.4386   -6.8359    0.0000 C   0  0
   -1.1456   -6.4163    0.0000 C   0  0
   -1.8634   -6.8230    0.0000 C   0  0
   -1.8700   -7.6480    0.0000 C   0  0
   -1.1589   -8.0662    0.0000 C   0  0
   -0.4411   -7.6595    0.0000 C   0  0
   -2.5878   -8.0547    0.0000 O   0  0
   -0.4156   -0.2430    0.0000 C   0  0
   -0.4191   -1.0706    0.0000 C   0  0
    0.3051    0.1708    0.0000 C   0  0
   -1.1294    0.1777    0.0000 O   0  3
    0.2326   -1.4464    0.0000 O   0  0
   -1.1363   -1.4809    0.0000 C   0  0
    1.0223   -0.2464    0.0000 C   0  0
    0.3051    1.0018    0.0000 C   0  0
   -1.8501   -0.2361    0.0000 C   0  0
    1.0085   -1.9016    0.0000 C   0  0  2  0  0  0
   -1.8536   -1.0637    0.0000 C   0  0
    1.7430    0.1674    0.0000 C   0  0
    1.0258    1.4156    0.0000 C   0  0
   -2.5674    0.1811    0.0000 C   0  0
    1.0085   -2.7257    0.0000 O   0  0
    1.7258   -1.4878    0.0000 C   0  0  1  0  0  0
   -2.5674   -1.4775    0.0000 C   0  0
    1.7464    0.9984    0.0000 C   0  0
    2.4568   -0.2464    0.0000 O   0  0
   -3.2846   -0.2361    0.0000 C   0  0
    1.7258   -3.1395    0.0000 C   0  0  1  0  0  0
    2.4361   -1.9016    0.0000 C   0  0  2  0  0  0
    1.7258   -0.6637    0.0000 O   0  0
   -3.2846   -1.0637    0.0000 C   0  0
    2.4602    1.4087    0.0000 O   0  0
   -3.9984    0.1742    0.0000 O   0  0
    2.4361   -2.7257    0.0000 C   0  0  2  0  0  0
    3.1533   -1.4878    0.0000 O   0  0
    3.1533   -3.1361    0.0000 O   0  0
   -2.5666   -2.3025    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  6  7  1  0
  1  2  1  0
 29 36  1  6
 30 37  2  0
 31 38  1  0
 33 39  1  0
 34 40  1  0
 34  1  1  1
 35 41  1  1
 40 42  1  6
 22 24  2  0
 26 31  1  0
 33 37  1  0
 35 40  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
 23 18  1  1
 19 24  1  0
 30 43  1  0
 20 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  2  0
 25 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C12095

> <Synonyms>
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@H]1O

> <MMDid>
8968

> <Molecular_Formula>
C30H27O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
595.145719

$$$$

  SciTegic01210910582D

 54 59  0  0  1  0            999 V2000
   20.4507  -14.7720    0.0000 C   0  0
   19.7328  -15.1858    0.0000 O   0  0
   19.7249  -16.0125    0.0000 C   0  0
   19.0024  -16.4223    0.0000 C   0  0
   20.4395  -16.4359    0.0000 O   0  0
   18.9957  -17.2500    0.0000 C   0  0
   18.2738  -17.6567    0.0000 C   0  0
   17.5668  -17.2370    0.0000 C   0  0
   16.8449  -17.6438    0.0000 C   0  0
   16.8383  -18.4729    0.0000 C   0  0
   17.5535  -18.8953    0.0000 C   0  0
   18.2713  -18.4844    0.0000 C   0  0
   16.1163  -18.8838    0.0000 O   0  0
   15.5222  -13.5308    0.0000 C   0  0  2  0  0  0
   14.8059  -13.1178    0.0000 O   0  0
   14.0872  -13.5303    0.0000 C   0  0  1  0  0  0
   14.0872  -14.3594    0.0000 C   0  0  2  0  0  0
   14.8059  -14.7761    0.0000 C   0  0  1  0  0  0
   15.5245  -14.3594    0.0000 C   0  0  1  0  0  0
   16.2437  -14.7751    0.0000 O   0  0
   14.8059  -15.6053    0.0000 O   0  0
   13.3686  -14.7761    0.0000 O   0  0
   13.3686  -13.1178    0.0000 C   0  0
   18.2968  -11.0305    0.0000 C   0  0
   18.2933  -11.8622    0.0000 C   0  0
   19.0217  -10.6167    0.0000 C   0  0
   17.5830  -10.6098    0.0000 O   0  3
   18.9492  -12.2422    0.0000 O   0  0
   17.5761  -12.2767    0.0000 C   0  0
   19.7431  -11.0339    0.0000 C   0  0
   19.0217   -9.7815    0.0000 C   0  0
   16.8582  -11.0236    0.0000 C   0  0
   19.7293  -12.6974    0.0000 C   0  0  2  0  0  0
   16.8547  -11.8553    0.0000 C   0  0
   20.4679  -10.6201    0.0000 C   0  0
   19.7466   -9.3635    0.0000 C   0  0
   16.1367  -10.6064    0.0000 C   0  0
   19.7293  -13.5257    0.0000 O   0  0
   20.4507  -12.2836    0.0000 C   0  0  1  0  0  0
   16.1367  -12.2733    0.0000 C   0  0
   20.4713   -9.7849    0.0000 C   0  0
   21.1859  -11.0339    0.0000 O   0  0
   15.4153  -11.0236    0.0000 C   0  0
   20.4507  -13.9436    0.0000 C   0  0  1  0  0  0
   21.1652  -12.6974    0.0000 C   0  0  2  0  0  0
   20.4507  -11.4553    0.0000 O   0  0
   15.4153  -11.8553    0.0000 C   0  0
   21.1893   -9.3704    0.0000 O   0  0
   14.6974  -10.6133    0.0000 O   0  0
   21.1652  -13.5257    0.0000 C   0  0  2  0  0  0
   21.8866  -12.2836    0.0000 O   0  0
   21.8866  -13.9402    0.0000 O   0  0
   16.1376  -13.1025    0.0000 O   0  0
   12.6541  -13.5302    0.0000 O   0  0
 10 13  1  0
  6  7  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 35 42  1  0
 37 43  2  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 40 47  2  0
 41 48  1  0
 43 49  1  0
 44 50  1  0
 44  1  1  1
 45 51  1  1
 50 52  1  6
 32 34  2  0
 36 41  1  0
 43 47  1  0
 45 50  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 53  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 53  1  1
 23 54  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
C12096

> <Synonyms>
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside
 Shisonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8969

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
757.198544

$$$$

  SciTegic01210910582D

 46 48  0  0  1  0            999 V2000
   16.2291  -13.0751    0.0000 C   0  0
   16.2291  -13.8959    0.0000 C   0  0  1  0  0  0
   17.6532  -13.0751    0.0000 C   0  0
   16.9453  -12.6668    0.0000 C   0  0
   16.9433  -14.3049    0.0000 C   0  0  2  0  0  0
   16.9405  -15.1237    0.0000 C   0  0  2  0  0  0
   17.6476  -15.5333    0.0000 C   0  0
   18.3539  -15.1248    0.0000 C   0  0
   19.0559  -15.5357    0.0000 C   0  0
   19.7624  -15.1332    0.0000 C   0  0
   20.4612  -15.5445    0.0000 C   0  0
   21.1665  -15.1458    0.0000 C   0  0
   21.8670  -15.5577    0.0000 C   0  0
   22.5735  -15.1633    0.0000 C   0  0  1  0  0  0
   22.5837  -14.3527    0.0000 C   0  0
   21.8863  -13.9420    0.0000 C   0  0
   21.9007  -13.1350    0.0000 N   0  0
   19.1106  -13.0797    0.0000 C   0  0
   19.8167  -12.6954    0.0000 C   0  0
   20.4985  -13.1138    0.0000 C   0  0
   21.2033  -12.7352    0.0000 C   0  0
   21.2263  -11.9339    0.0000 C   0  0
   20.5445  -11.5114    0.0000 C   0  0
   19.8397  -11.8941    0.0000 C   0  0
   17.6536  -13.8924    0.0000 C   0  0
   15.5190  -12.6664    0.0000 C   0  0
   15.5196  -14.3097    0.0000 O   0  0
   16.2246  -15.5295    0.0000 O   0  0
   23.2786  -15.5805    0.0000 O   0  0
   23.2684  -16.4012    0.0000 C   0  0
   21.1670  -14.3460    0.0000 O   0  0
   20.4750  -13.9342    0.0000 O   0  0
   20.5680  -10.6909    0.0000 O   0  0
   16.2166  -16.3501    0.0000 C   0  0
   15.5024  -16.7556    0.0000 C   0  0  2  0  0  0
   16.9270  -16.7695    0.0000 O   0  0
   14.7961  -16.3362    0.0000 N   0  0
   14.0818  -16.7418    0.0000 C   0  0
   13.3755  -16.3224    0.0000 C   0  0  2  0  0  0
   14.0738  -17.5627    0.0000 O   0  0
   15.4944  -17.5765    0.0000 C   0  0
   13.3842  -15.5033    0.0000 C   0  0
   12.6779  -15.0881    0.0000 C   0  0
   11.9636  -15.4895    0.0000 C   0  0
   11.9556  -16.3103    0.0000 C   0  0
   12.6619  -16.7297    0.0000 C   0  0
 23 24  1  0
 24 19  2  0
  3 18  1  0
  5  6  1  0
  5 25  1  1
  6  7  1  0
  1 26  1  0
  7  8  1  0
  2 27  1  1
 12 13  2  0
  6 28  1  6
 13 14  1  0
 14 29  1  1
 14 15  1  0
 29 30  1  0
 15 16  1  0
 16 31  2  0
  3  4  1  0
 20 32  2  0
  4  1  2  0
 23 33  2  0
 16 17  1  0
 28 34  1  0
 17 21  1  0
 34 35  1  0
  8  9  2  0
 34 36  2  0
 19 18  1  0
 35 37  1  0
  9 10  1  0
 37 38  1  0
 39 38  1  1
  1  2  1  0
 38 40  2  0
 10 11  2  0
 35 41  1  1
 11 12  1  0
  2  5  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 39  1  0
 22 23  1  0
M  END
> <Source_Id>
C12098

> <Synonyms>
Ansatrienin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ansatrienin A

> <Canonical_Smiles>
CO[C@@H]1CC(=O)NC2=CC(=O)C=C(CC\C=C(\C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)NC(=O)C3CCCCC3)C2=O

> <MMDid>
8970

> <Molecular_Formula>
C36H48N2O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.341068

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   -0.1145   -9.3708    0.0000 C   0  0
    2.7520   -4.4116    0.0000 C   0  0
    2.7520   -5.2408    0.0000 C   0  0
    4.1885   -4.4116    0.0000 O   0  0
    3.4724   -3.9991    0.0000 C   0  0  2  0  0  0
   10.6375   -1.4958    0.0000 C   0  0
   10.6375   -2.3250    0.0000 C   0  0
   11.3578   -2.7375    0.0000 C   0  0
   12.0698   -2.3250    0.0000 C   0  0
   12.0698   -1.4958    0.0000 C   0  0
   11.3578   -1.0792    0.0000 C   0  0
    9.9208   -2.7375    0.0000 C   0  0
    9.2041   -2.3292    0.0000 C   0  0
    8.4875   -2.7417    0.0000 C   0  0
    7.7708   -2.3333    0.0000 C   0  0
    7.0541   -2.7458    0.0000 C   0  0
    6.3375   -2.3375    0.0000 C   0  0
    5.6250   -2.7500    0.0000 C   0  0
    4.9059   -2.3384    0.0000 N   0  0
    5.6260   -3.5792    0.0000 O   0  0
    4.1877   -2.7517    0.0000 C   0  0
    3.4704   -2.3408    0.0000 C   0  0
    4.1904   -3.5816    0.0000 C   0  0
    2.7532   -3.5833    0.0000 C   0  0  1  0  0  0
    2.7477   -2.7566    0.0000 C   0  0  2  0  0  0
    2.0334   -3.1814    0.0000 O   0  0
    2.0333   -5.6542    0.0000 C   0  0
    2.0333   -6.4791    0.0000 C   0  0
    1.3167   -6.8916    0.0000 C   0  0
    1.3167   -7.7167    0.0000 C   0  0
    0.6000   -8.1334    0.0000 C   0  0
    0.6000   -8.9583    0.0000 N   0  0
   -0.1147   -7.7171    0.0000 O   0  0
    3.4696   -1.5116    0.0000 O   0  0
   -0.8766   -9.0327    0.0000 C   0  0
   -1.4329   -9.6458    0.0000 C   0  0
   -1.0161  -10.3643    0.0000 C   0  0
   -0.2050  -10.1929    0.0000 C   0  0
   -1.0520   -8.2215    0.0000 O   0  0
    0.4066  -10.7508    0.0000 O   0  0
  5 23  1  0
 23 21  2  0
  5  2  1  1
 12 13  2  0
 24 25  1  0
 24 26  1  6
 25 26  1  6
 13 14  1  0
  3 27  1  0
  2  3  2  0
 27 28  2  0
 14 15  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 15 16  1  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
 16 17  2  0
 31 33  2  0
  8  9  1  0
 17 18  1  0
  9 10  1  0
 18 19  1  0
 10 11  1  0
 18 20  2  0
 11  6  1  0
 19 21  1  0
 22 34  2  0
 32  1  1  0
  5  4  1  6
  7 12  1  0
 21 22  1  0
  1 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38  1  1  0
 22 25  1  0
 35 39  1  0
 24  5  1  0
 38 40  2  0
M  END
> <Source_Id>
C12099

> <Synonyms>
Asukamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asukamycin

> <Canonical_Smiles>
OC1=C(NC(=O)\C=C\C=C\C=C\[C@]2(O)C=C(NC(=O)\C=C\C=C\C=C\C3CCCCC3)C(=O)[C@H]4O[C@@H]24)C(=O)CC1

> <MMDid>
8971

> <Molecular_Formula>
C31H34N2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.236603

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   -2.9958  -10.3875    0.0000 C   0  0
   -2.9958  -11.2125    0.0000 C   0  0
   -2.2796  -11.6250    0.0000 C   0  0
   -1.5676  -11.2125    0.0000 C   0  0
   -1.5676  -10.3875    0.0000 C   0  0
   -2.2796   -9.9750    0.0000 C   0  0
   -0.8583   -9.9792    0.0000 C   0  0
   -0.1458  -10.3917    0.0000 C   0  0
    0.5667   -9.9833    0.0000 C   0  0
    1.2792  -10.3958    0.0000 C   0  0
    1.9917   -9.9875    0.0000 C   0  0
    2.7042  -10.4000    0.0000 C   0  0
    3.4167   -9.9917    0.0000 C   0  0
    4.1292  -10.4042    0.0000 C   0  0
    4.8417   -9.9958    0.0000 C   0  0
    5.5542  -10.4083    0.0000 C   0  0
    6.2667  -10.0000    0.0000 C   0  0
    6.9798  -10.4148    0.0000 O   0  0
    6.2693   -9.1750    0.0000 O   0  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
M  END
> <Source_Id>
C12100
LMFA01140007

> <Synonyms>
omega-Cyclohexylundecanoic acid
 Cyclohexaneundecanoic acid
LMFA01140007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
omega-Cyclohexylundecanoic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC1CCCCC1

> <MMDid>
8972

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   17.5417  -14.8125    0.0000 C   0  0
   17.5417  -15.6416    0.0000 C   0  0
   18.2620  -16.0583    0.0000 C   0  0
   18.9782  -15.6416    0.0000 C   0  0
   18.9782  -14.8125    0.0000 C   0  0
   18.2620  -14.4000    0.0000 C   0  0
   18.2630  -13.5708    0.0000 C   0  0
   18.9822  -13.1550    0.0000 O   0  0
   17.5450  -13.1532    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
M  END
> <Source_Id>
C12101

> <Synonyms>
Cyclohex-1-enecarboxylic acid
 1-Cyclohexenecarboxylic acid
 1-Cyclohexene-1-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohex-1-enecarboxylic acid

> <Canonical_Smiles>
OC(=O)C1=CCCCC1

> <MMDid>
8973

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910582D

 56 59  0  0  1  0            999 V2000
    1.9510  -14.7669    0.0000 C   0  0  2  0  0  0
    1.2798  -15.1580    0.0000 C   0  0  2  0  0  0
    1.9510  -13.9916    0.0000 O   0  0
    2.6117  -15.1476    0.0000 C   0  0  1  0  0  0
    0.6191  -14.7669    0.0000 C   0  0
    1.2764  -15.9222    0.0000 O   0  0
    1.2798  -13.6109    0.0000 C   0  0  2  0  0  0
    5.5915  -13.7910    0.0000 C   0  0  2  0  0  0
    2.5773  -15.9084    0.0000 O   0  0
    0.6191  -13.9916    0.0000 C   0  0  2  0  0  0
    0.6156  -16.3030    0.0000 C   0  0
    1.2798  -12.8459    0.0000 C   0  0
    5.5880  -13.0260    0.0000 C   0  0
    6.2523  -14.1751    0.0000 C   0  0
    3.2208  -16.3203    0.0000 C   0  0
   -0.0493  -13.6109    0.0000 C   0  0
    0.6191  -12.4625    0.0000 C   0  0
    1.9441  -12.4659    0.0000 O   0  0
    6.2488  -12.6418    0.0000 C   0  0
    0.6225  -11.6975    0.0000 N   0  0
   -0.0493  -12.8425    0.0000 O   0  0
    6.2488  -11.8776    0.0000 C   0  0
    6.9130  -13.0225    0.0000 C   0  0
    1.2902  -11.3065    0.0000 C   0  0  2  0  0  0
   -0.0459  -11.3065    0.0000 C   0  0
    6.9096  -11.4933    0.0000 C   0  0  2  0  0  0
    3.5981  -11.8845    0.0000 C   0  0
    1.2902  -10.5311    0.0000 C   0  0
   -0.0459  -10.5311    0.0000 C   0  0
    6.9096  -10.7284    0.0000 C   0  0
    7.5738  -11.8741    0.0000 C   0  0
    4.2588  -11.5002    0.0000 O   0  0
    3.5981  -12.6453    0.0000 O   0  0
    0.6225  -10.1470    0.0000 C   0  0
    6.2454  -10.3442    0.0000 C   0  0
    7.5704  -10.3407    0.0000 O   0  0
    8.2346  -11.4899    0.0000 C   0  0
    4.2554  -10.7319    0.0000 C   0  0  2  0  0  0
    5.5846  -10.7284    0.0000 C   0  0  1  0  0  0
    3.5946  -10.3511    0.0000 C   0  0
    4.9162  -10.3476    0.0000 C   0  0  1  0  0  0
    5.5846  -11.4968    0.0000 O   0  0
    3.5912   -9.5869    0.0000 C   0  0
    2.9338  -10.7353    0.0000 C   0  0
    4.9162   -9.5834    0.0000 C   0  0
    2.9304   -9.2061    0.0000 C   0  0  1  0  0  0
    2.2552   -9.5972    0.0000 C   0  0
    2.9304   -8.4308    0.0000 C   0  0
    1.5944   -9.2061    0.0000 C   0  0  2  0  0  0
    2.2552   -8.0467    0.0000 C   0  0
    1.5944   -8.4308    0.0000 C   0  0  1  0  0  0
    0.9302   -9.5869    0.0000 O   0  0
    0.9302   -8.0467    0.0000 O   0  0
    0.2694   -9.1992    0.0000 C   0  0
    1.2750  -14.3792    0.0000 O   0  0
    4.5250  -15.1416    0.0000 C   0  0
  2  6  1  1
  3  7  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
  9 15  1  0
 10 16  1  1
 12 17  1  0
 12 18  2  0
 13 19  1  0
 17 20  1  0
 17 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 22 26  1  0
 24 27  1  0
 24 28  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  6
 27 32  1  0
 27 33  2  0
 28 34  1  0
 30 35  1  0
 30 36  2  0
 31 37  1  0
 38 32  1  6
 35 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  1  6
 40 43  2  0
 40 44  1  0
 41 45  1  6
 46 43  1  1
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 49 52  1  1
 51 53  1  6
 52 54  1  0
  7 10  1  0
 29 34  1  0
 39 41  1  0
 50 51  1  0
  7 55  1  1
  1  2  1  0
  1  3  1  6
  1  4  1  0
  4 56  1  0
  8 56  1  0
  2  5  1  0
M  END
> <Source_Id>
C12102

> <Synonyms>
FK520
 Ascomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FK520

> <Canonical_Smiles>
CC[C@@H]1\C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C

> <MMDid>
8974

> <Molecular_Formula>
C43H69NO12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.481979

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
    9.5083  -11.7209    0.0000 C   0  0
    8.7958  -12.1334    0.0000 C   0  0
    8.0833  -11.7209    0.0000 C   0  0
    7.3708  -12.1334    0.0000 C   0  0
    6.6583  -11.7209    0.0000 C   0  0
    5.9458  -12.1334    0.0000 C   0  0
    5.2333  -11.7209    0.0000 C   0  0
    4.5208  -12.1334    0.0000 C   0  0
    3.8083  -11.7209    0.0000 C   0  0
    3.0958  -12.1334    0.0000 C   0  0
    2.3833  -11.7209    0.0000 C   0  0
    1.6708  -12.1334    0.0000 C   0  0
   10.2233  -12.1325    0.0000 O   0  0
    9.5073  -10.8959    0.0000 O   0  0
    1.7340  -12.9496    0.0000 C   0  0
    1.1310  -13.5129    0.0000 C   0  0
    0.9899  -11.6691    0.0000 C   0  0
    0.3173  -13.3962    0.0000 C   0  0
    0.2027  -11.9150    0.0000 C   0  0
   -0.0937  -12.6842    0.0000 C   0  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  1 13  1  0
  6  7  1  0
  1 14  2  0
  3  4  1  0
 12 15  1  0
  7  8  1  0
 15 16  1  0
 12 17  1  0
  8  9  1  0
 16 18  1  0
  4  5  1  0
 17 19  1  0
  9 10  1  0
 18 20  1  0
 19 20  1  0
  2  3  1  0
M  END
> <Source_Id>
C12103
LMFA01140008

> <Synonyms>
omega-Cycloheptylundecanoic acid
LMFA01140008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
omega-Cycloheptylundecanoic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC1CCCCCC1

> <MMDid>
8975

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    9.1733  -18.7901    0.0000 C   0  0
    9.9179  -18.4437    0.0000 C   0  0
   10.6593  -18.8099    0.0000 C   0  0
    8.9805  -19.5942    0.0000 C   0  0
   10.8376  -19.6141    0.0000 C   0  0
    9.4894  -20.2454    0.0000 C   0  0
   10.3154  -20.2512    0.0000 C   0  0
    9.9275  -17.6188    0.0000 C   0  0
   10.6467  -17.2146    0.0000 O   0  0
    9.2178  -17.1980    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  1  2  1  0
  5  7  1  0
  6  7  1  0
  1  4  1  0
  2  8  1  0
  8  9  1  0
  3  5  1  0
  8 10  2  0
M  END
> <Source_Id>
C12104

> <Synonyms>
Cycloheptanecarboxylic acid
 Cycloheptanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloheptanecarboxylic acid

> <Canonical_Smiles>
OC(=O)C1CCCCCC1

> <MMDid>
8976

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    6.4635  -13.7432    0.0000 C   0  0
    4.7847  -14.5276    0.0000 C   0  0
    6.6418  -14.5474    0.0000 C   0  0
    5.2936  -15.1787    0.0000 C   0  0
    6.1196  -15.1846    0.0000 C   0  0
    4.9777  -13.7195    0.0000 C   0  0
    5.7221  -13.3771    0.0000 C   0  0
    5.6264  -12.5633    0.0000 C   0  0
    4.8229  -12.4029    0.0000 O   0  0
    4.4220  -13.1175    0.0000 S   0  0
    6.2326  -12.0037    0.0000 O   0  0
    3.9786  -14.7032    0.0000 S   0  0
    7.1126  -13.2341    0.0000 O   0  0
  1  3  2  0
  2  4  1  0
  6  2  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  3  5  1  0
  8 11  2  0
  4  5  2  0
  2 12  2  0
  7  1  1  0
  1 13  1  0
M  END
> <Source_Id>
C12105

> <Synonyms>
Thiotropocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiotropocin

> <Canonical_Smiles>
OC1=CC=CC(=S)C2=C1C(=O)OS2

> <MMDid>
8977

> <Molecular_Formula>
C8H4O3S2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.960187

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   36.5370  -19.6317    0.0000 C   0  0
   37.7499  -18.9315    0.0000 O   0  0
   35.3242  -18.9315    0.0000 O   0  0
   36.5299  -21.0321    0.0000 C   0  0
   37.7392  -21.7385    0.0000 O   0  0
   35.3136  -21.7262    0.0000 C   0  0
   35.3063  -23.1257    0.0000 C   0  0
   35.2992  -24.5261    0.0000 C   0  0
   33.9059  -23.1187    0.0000 N   0  0
   36.6996  -24.5261    0.0000 O   0  0
   35.2922  -25.9265    0.0000 C   0  0
   36.6927  -25.9265    0.0000 O   0  0
   35.2851  -27.3269    0.0000 C   0  0
   36.4944  -28.3133    0.0000 O   0  0
   37.8879  -28.3072    0.0000 P   0  0
   39.2883  -28.3072    0.0000 O   0  0
   37.8809  -29.7076    0.0000 O   0  0
   37.8809  -26.9067    0.0000 O   0  0
  4  5  2  0
  8 10  1  0
  1  3  2  0
  8 11  1  0
  4  6  1  0
 11 12  1  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
 13 14  1  0
  1  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 15 17  1  0
  7  9  1  0
 15 18  1  0
M  END
> <Source_Id>
C12106

> <Synonyms>
AminoDAHP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AminoDAHP

> <Canonical_Smiles>
NC(CC(=O)C(=O)O)C(O)C(O)COP(=O)(O)O

> <MMDid>
8978

> <Molecular_Formula>
C7H14NO9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.040621

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   17.5541  -13.8958    0.0000 C   0  0
   17.5541  -14.7250    0.0000 C   0  0
   18.2745  -15.1417    0.0000 C   0  0
   18.9907  -14.7250    0.0000 C   0  0
   18.9907  -13.8958    0.0000 C   0  0
   18.2745  -13.4833    0.0000 C   0  0
   18.2756  -12.6542    0.0000 C   0  0
   18.9948  -12.2384    0.0000 O   0  0
   17.5574  -12.2366    0.0000 O   0  0
   16.8358  -15.1421    0.0000 O   0  0
   19.7096  -15.1412    0.0000 N   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  2 10  1  0
  4  5  1  0
  4 11  1  0
M  END
> <Source_Id>
C12107

> <Synonyms>
AHBA
 3-Amino-5-hydroxybenzoic acid
 3-Ahba

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AHBA

> <Canonical_Smiles>
Nc1cc(O)cc(c1)C(=O)O

> <MMDid>
8979

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    4.2500  -11.5268    0.0000 C   0  0
    4.9052  -11.9027    0.0000 C   0  0
    3.5983  -11.9027    0.0000 C   0  0
    4.2466  -10.7786    0.0000 C   0  0
    4.9052  -12.6613    0.0000 C   0  0  2  0  0  0
    3.5983  -12.6613    0.0000 C   0  0
    4.8948  -10.4027    0.0000 O   0  0
    3.5948  -10.4061    0.0000 O   0  0
    4.2500  -13.0441    0.0000 C   0  0  1  0  0  0
    5.5569  -13.0337    0.0000 N   0  0
    2.9465  -13.0337    0.0000 O   0  0
    4.2466  -13.7958    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  6 11  2  0
  9 12  1  6
  6  9  1  0
M  END
> <Source_Id>
C12108

> <Synonyms>
AminoDHS
 5-Deoxy-5-amino-3-dehydroshikimic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AminoDHS

> <Canonical_Smiles>
N[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O

> <MMDid>
8980

> <Molecular_Formula>
C7H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.053159

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   10.5802   -9.2450    0.0000 C   0  0  1  0  0  0
   11.2933   -8.8312    0.0000 C   0  0  1  0  0  0
    9.8637   -8.8312    0.0000 C   0  0
   10.5802  -10.0684    0.0000 O   0  0
   11.2933   -8.0043    0.0000 C   0  0
   12.0064   -9.2416    0.0000 N   0  0
    9.8637   -8.0043    0.0000 C   0  0
    9.1464   -9.2450    0.0000 O   0  0
   10.5802   -7.5947    0.0000 C   0  0  1  0  0  0
   10.5802   -6.7679    0.0000 C   0  0
    9.8602   -7.1809    0.0000 O   0  0
   11.2968   -6.3575    0.0000 O   0  0
    9.8671   -6.3541    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  5  9  1  0
  9 10  1  1
  9 11  1  6
 10 12  1  0
 10 13  2  0
  7  9  1  0
M  END
> <Source_Id>
C12109

> <Synonyms>
AminoDHQ
 5-Deoxy-5-amino-3-dehydroquinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AminoDHQ

> <Canonical_Smiles>
N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O

> <MMDid>
8981

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
    4.3917  -14.2625    0.0000 C   0  0
    4.3917  -15.0875    0.0000 C   0  0
    5.1079  -15.5000    0.0000 C   0  0
    5.8199  -15.0875    0.0000 C   0  0
    5.8199  -14.2625    0.0000 C   0  0
    5.1079  -13.8500    0.0000 C   0  0
    5.1000  -13.0250    0.0000 C   0  0
    5.8105  -12.6057    0.0000 O   0  0
    4.3816  -12.6193    0.0000 O   0  0
    6.5346  -15.4995    0.0000 N   0  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  2  0
  7  9  2  0
  3  4  1  0
  4 10  1  0
M  END
> <Source_Id>
C12110

> <Synonyms>
Gabaculine
 3-Amino-2,3-dihydrobenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gabaculine

> <Canonical_Smiles>
NC1CC(=CC=C1)C(=O)O

> <MMDid>
8982

> <Molecular_Formula>
C7H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.063329

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
    3.7397  -14.0333    0.0000 C   0  0
    6.6062   -9.0741    0.0000 C   0  0
    6.6062   -9.9033    0.0000 C   0  0
    8.0427   -9.0741    0.0000 O   0  0
    7.3265   -8.6575    0.0000 C   0  0  2  0  0  0
   14.4916   -6.9833    0.0000 C   0  0
   15.2078   -7.4000    0.0000 C   0  0
   15.9240   -6.9833    0.0000 C   0  0
   13.7750   -7.4000    0.0000 C   0  0
   13.0583   -6.9875    0.0000 C   0  0  2  0  0  0
   12.3416   -7.4042    0.0000 C   0  0
   11.6250   -6.9916    0.0000 C   0  0
   10.9083   -7.4083    0.0000 C   0  0
   10.1916   -6.9958    0.0000 C   0  0
    9.4791   -7.4125    0.0000 C   0  0
    8.7601   -6.9967    0.0000 N   0  0
    9.4801   -8.2417    0.0000 O   0  0
    8.0419   -7.4142    0.0000 C   0  0
    7.3245   -6.9991    0.0000 C   0  0
    8.0446   -8.2441    0.0000 C   0  0
    6.6074   -8.2458    0.0000 C   0  0  1  0  0  0
    6.6019   -7.4191    0.0000 C   0  0  2  0  0  0
    5.8876   -7.8397    0.0000 O   0  0
    5.8875  -10.3125    0.0000 C   0  0
    5.8875  -11.1375    0.0000 C   0  0
    5.1708  -11.5541    0.0000 C   0  0
    5.1708  -12.3792    0.0000 C   0  0
    4.4542  -12.7917    0.0000 C   0  0
    4.4542  -13.6167    0.0000 N   0  0
    3.7395  -12.3796    0.0000 O   0  0
    7.3237   -6.1700    0.0000 O   0  0
    2.9776  -13.6952    0.0000 C   0  0
    2.4213  -14.3083    0.0000 C   0  0
    2.8339  -15.0268    0.0000 C   0  0
    3.6450  -14.8554    0.0000 C   0  0
    2.8022  -12.8840    0.0000 O   0  0
    4.2607  -15.4133    0.0000 O   0  0
   10.1898   -6.1667    0.0000 C   0  0
   11.6232   -6.1625    0.0000 C   0  0
   13.0565   -6.1584    0.0000 C   0  0
  9 10  1  0
 21 22  1  0
 21 23  1  6
 22 23  1  6
 10 11  1  0
  3 24  1  0
  2  3  2  0
 24 25  2  0
 11 12  2  0
 25 26  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  6  7  1  0
 28 29  1  0
 13 14  2  0
 28 30  2  0
  7  8  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 19 31  2  0
 29  1  1  0
  5  4  1  6
  6  9  1  0
 18 19  1  0
  1 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  1  1  0
 19 22  1  0
 32 36  1  0
 21  5  1  0
 35 37  2  0
  5 20  1  0
 14 38  1  0
 20 18  2  0
 12 39  1  0
  5  2  1  1
 10 40  1  6
M  END
> <Source_Id>
C12111

> <Synonyms>
Manumycin A
 Manumycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Manumycin A

> <Canonical_Smiles>
CCCC[C@@H](C)\C=C(/C)\C=C(/C)\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]3O[C@@H]3C1=O

> <MMDid>
8983

> <Molecular_Formula>
C31H38N2O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.267903

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   16.2000  -16.1876    0.0000 C   0  0
   16.2000  -17.0126    0.0000 C   0  0  2  0  0  0
   16.9162  -17.4251    0.0000 C   0  0  1  0  0  0
   17.6282  -17.0126    0.0000 C   0  0  2  0  0  0
   17.6282  -16.1876    0.0000 C   0  0  2  0  0  0
   16.9162  -15.7751    0.0000 C   0  0
   18.3430  -15.7756    0.0000 N   0  0
   18.3430  -17.4245    0.0000 O   0  0
   15.4858  -17.4254    0.0000 O   0  0
   16.9173  -18.2501    0.0000 O   0  0
   15.4858  -15.7747    0.0000 C   0  0
   15.4862  -14.9497    0.0000 O   0  0
   18.3436  -14.9506    0.0000 C   0  0  2  0  0  0
   19.0590  -14.5408    0.0000 C   0  0  1  0  0  0
   19.0596  -13.7158    0.0000 C   0  0  2  0  0  0
   18.3454  -13.3027    0.0000 C   0  0  1  0  0  0
   17.6306  -13.7147    0.0000 C   0  0  2  0  0  0
   17.6300  -14.5397    0.0000 C   0  0
   19.7726  -14.9547    0.0000 O   0  0
   18.3460  -12.4777    0.0000 O   0  0
   19.7744  -13.3038    0.0000 O   0  0
   18.3417  -11.6501    0.0000 C   0  0  1  0  0  0
   19.0563  -11.2325    0.0000 C   0  0  1  0  0  0
   19.0520  -10.4048    0.0000 C   0  0  2  0  0  0
   18.3330   -9.9947    0.0000 C   0  0  1  0  0  0
   17.6184  -10.4123    0.0000 C   0  0  2  0  0  0
   17.6228  -11.2400    0.0000 O   0  0
   16.9018  -10.0036    0.0000 C   0  0
   19.7643   -9.9886    0.0000 O   0  0
   19.7729  -11.6412    0.0000 O   0  0
   18.3287   -9.1697    0.0000 O   0  0
   16.8975   -9.1786    0.0000 O   0  0
   16.9164  -13.3016    0.0000 C   0  0
   16.9170  -12.4766    0.0000 O   0  0
 17 18  1  0
 18 13  1  0
  2  9  1  6
 14 19  1  1
  3  4  1  0
 16 20  1  1
  3 10  1  1
 15 21  1  6
  4  5  1  0
 22 20  1  6
  1 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 13  7  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
  5  7  1  6
 24 29  1  6
  1  2  1  0
 23 30  1  1
  4  8  1  6
 25 31  1  1
  2  3  1  0
 28 32  1  0
 13 14  1  0
 14 15  1  0
 17 33  1  6
 15 16  1  0
 33 34  1  0
 16 17  1  0
M  END
> <Source_Id>
C12112

> <Synonyms>
Validamycin A
 Validacin
 Validamycin
 Valimon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Validamycin A

> <Canonical_Smiles>
OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

> <MMDid>
8984

> <Molecular_Formula>
C20H35NO13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.210844

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
    9.5208   -8.5016    0.0000 C   0  0
    8.8039   -8.0933    0.0000 C   0  0  2  0  0  0
    8.0910   -8.5115    0.0000 C   0  0  2  0  0  0
    8.0970   -9.3343    0.0000 C   0  0  1  0  0  0
    8.8139   -9.7426    0.0000 C   0  0  2  0  0  0
    9.5247   -9.3281    0.0000 C   0  0
   10.2411   -9.7373    0.0000 O   0  0
    8.8180  -10.5676    0.0000 O   0  0
    7.3852   -9.7515    0.0000 O   0  0
    7.3736   -8.1040    0.0000 O   0  0
    8.0891   -7.6813    0.0000 O   0  0
    8.7958   -7.2667    0.0000 C   0  0
    9.5062   -6.8472    0.0000 O   0  0
  1  2  1  0
  5  8  1  6
  2  3  1  0
  4  9  1  1
  3  4  1  0
  3 10  1  6
  4  5  1  0
  2 11  1  6
  5  6  1  0
  6  1  1  0
  2 12  1  1
  6  7  2  0
 12 13  1  0
M  END
> <Source_Id>
C12113

> <Synonyms>
Valiolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Valiolone

> <Canonical_Smiles>
OC[C@@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
8985

> <Molecular_Formula>
C7H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.06339

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
    4.1833   -5.8833    0.0000 C   0  0
    4.1833   -6.7083    0.0000 C   0  0
    4.8995   -7.1208    0.0000 C   0  0
    5.6115   -6.7083    0.0000 C   0  0
    5.6115   -5.8833    0.0000 C   0  0
    4.8995   -5.4708    0.0000 C   0  0
    4.9006   -4.6458    0.0000 O   0  0
    6.3263   -5.4714    0.0000 N   0  0
    4.9006   -7.9458    0.0000 C   0  0
    7.0405   -5.8844    0.0000 O   0  0
    5.6156   -8.3574    0.0000 N   0  0
    4.1866   -8.3592    0.0000 O   0  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  9 11  1  0
  5  6  2  0
  9 12  2  0
M  END
> <Source_Id>
C12114

> <Synonyms>
4-Hydroxy-3-nitrosobenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-3-nitrosobenzamide

> <Canonical_Smiles>
NC(=O)c1ccc(O)c(c1)N=O

> <MMDid>
8986

> <Molecular_Formula>
C7H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.037843

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    4.1750   -5.8792    0.0000 C   0  0
    4.1750   -6.7083    0.0000 C   0  0
    4.8954   -7.1250    0.0000 C   0  0
    5.6115   -6.7083    0.0000 C   0  0
    5.6115   -5.8792    0.0000 C   0  0
    4.8954   -5.4667    0.0000 C   0  0
    4.8964   -4.6375    0.0000 O   0  0
    6.3305   -5.4672    0.0000 N   0  0
    4.8964   -7.9542    0.0000 C   0  0
    5.6156   -8.3658    0.0000 O   0  0
    4.1783   -8.3676    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
M  END
> <Source_Id>
C12115

> <Synonyms>
3-Amino-4-hydroxybenzoic acid
 3,4-AHBA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-4-hydroxybenzoic acid

> <Canonical_Smiles>
Nc1cc(ccc1O)C(=O)O

> <MMDid>
8987

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910582D

 39 45  0  0  0  0            999 V2000
    3.6417   -9.7958    0.0000 C   0  0
    5.0699   -9.7958    0.0000 C   0  0
    4.3579   -9.3833    0.0000 C   0  0
    3.6417  -10.6208    0.0000 C   0  0
    2.9263  -11.0348    0.0000 N   0  0
    3.6434  -12.2738    0.0000 C   0  0
    2.9312  -11.8609    0.0000 C   0  0
    2.2175  -12.2711    0.0000 C   0  0
    2.2160  -13.0943    0.0000 C   0  0
    2.9281  -13.5073    0.0000 C   0  0
    3.6418  -13.0970    0.0000 C   0  0
    5.0699  -10.6208    0.0000 C   0  0
    4.3558  -11.0298    0.0000 C   0  0
    4.3530  -11.8527    0.0000 N   0  0
    5.7811  -11.0347    0.0000 C   0  0
    5.7783  -11.8576    0.0000 C   0  0
    5.0671  -12.2627    0.0000 C   0  0
    5.0625  -13.0811    0.0000 C   0  0
    5.7689  -13.4944    0.0000 C   0  0
    6.4847  -12.2708    0.0000 C   0  0
    6.4791  -13.0873    0.0000 C   0  0
    7.1834  -13.5004    0.0000 N   0  0
    7.1946  -11.8674    0.0000 N   0  0
    7.8989  -12.2805    0.0000 C   0  0
    7.8915  -13.0957    0.0000 C   0  0
    8.5938  -13.5097    0.0000 C   0  0
    9.3035  -13.1085    0.0000 C   0  0
    9.3109  -12.2933    0.0000 C   0  0
    8.6086  -11.8793    0.0000 C   0  0
    6.4970  -10.6247    0.0000 C   0  0
    8.6161  -11.0544    0.0000 C   0  0
    9.3342  -10.6483    0.0000 O   0  0
    7.9054  -10.6354    0.0000 C   0  0
    5.7652  -14.3194    0.0000 C   0  0
    5.0489  -14.7287    0.0000 O   0  0
    6.4779  -14.7351    0.0000 O   0  0
    1.5038  -11.8573    0.0000 C   0  0
    1.5054  -11.0323    0.0000 O   0  0
    0.7886  -12.2684    0.0000 O   0  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
 13  4  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 20 21  1  0
 21 22  2  0
 22 25  1  0
 24 23  1  0
 23 20  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  5  1  0
  5  7  1  0
  6 14  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12  2  2  0
 15 30  1  0
 12 13  1  0
 29 31  1  0
 13 14  1  0
 31 32  1  0
 17 14  1  0
 31 33  1  0
 16 15  1  0
 19 34  1  0
 15 12  1  0
 34 35  2  0
  2  3  1  0
 34 36  1  0
  3  1  2  0
  8 37  1  0
 37 38  1  0
  1  4  1  0
 37 39  2  0
M  END
> <Source_Id>
C12116

> <Synonyms>
Esmeraldic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Esmeraldic acid

> <Canonical_Smiles>
CC(O)c1cccc2nc3c(cc4N5c6cccc(C(=O)O)c6Nc7cccc(C(C)c4c3nc12)c57)C(=O)O

> <MMDid>
8988

> <Molecular_Formula>
C30H22N4O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.159021

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    5.6116  -11.8576    0.0000 C   0  0
    4.9004  -12.2627    0.0000 C   0  0
    4.8958  -13.0811    0.0000 C   0  0
    5.6022  -13.4944    0.0000 C   0  0
    6.3180  -12.2708    0.0000 C   0  0
    6.3124  -13.0873    0.0000 C   0  0
    7.0167  -13.5004    0.0000 N   0  0
    7.0279  -11.8674    0.0000 N   0  0
    7.7322  -12.2805    0.0000 C   0  0
    7.7248  -13.0957    0.0000 C   0  0
    8.4271  -13.5097    0.0000 C   0  0
    9.1368  -13.1085    0.0000 C   0  0
    9.1442  -12.2933    0.0000 C   0  0
    8.4419  -11.8793    0.0000 C   0  0
    8.4494  -11.0544    0.0000 C   0  0
    9.1675  -10.6483    0.0000 O   0  0
    7.7387  -10.6354    0.0000 C   0  0
    5.5985  -14.3194    0.0000 C   0  0
    4.8822  -14.7287    0.0000 O   0  0
    6.3112  -14.7351    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
  9  8  1  0
  8  5  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source_Id>
C12117

> <Synonyms>
Saphenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saphenic acid

> <Canonical_Smiles>
CC(O)c1cccc2nc3c(cccc3nc12)C(=O)O

> <MMDid>
8989

> <Molecular_Formula>
C15H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.084793

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    3.4824  -11.2743    0.0000 C   0  0
    2.7712  -11.6794    0.0000 C   0  0
    2.7666  -12.4978    0.0000 C   0  0
    3.4730  -12.9111    0.0000 C   0  0
    4.1888  -11.6875    0.0000 C   0  0
    4.1832  -12.5040    0.0000 C   0  0
    4.8875  -12.9171    0.0000 N   0  0
    4.8987  -11.2841    0.0000 N   0  0
    5.6030  -11.6972    0.0000 C   0  0
    5.5956  -12.5124    0.0000 C   0  0
    6.2979  -12.9264    0.0000 C   0  0
    7.0076  -12.5252    0.0000 C   0  0
    7.0150  -11.7100    0.0000 C   0  0
    6.3127  -11.2960    0.0000 C   0  0
    6.3202  -10.4711    0.0000 C   0  0
    7.0383  -10.0650    0.0000 O   0  0
    5.6095  -10.0521    0.0000 C   0  0
    3.4693  -13.7361    0.0000 C   0  0
    2.7530  -14.1454    0.0000 O   0  0
    4.1820  -14.1518    0.0000 O   0  0
    4.1784  -14.9768    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
  9  8  1  0
  8  5  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C12118

> <Synonyms>
Saphenic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saphenic acid methyl ester

> <Canonical_Smiles>
COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O

> <MMDid>
8990

> <Molecular_Formula>
C16H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.100443

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   11.6657   -8.0201    0.0000 C   0  0
   10.9462   -8.4294    0.0000 C   0  0
   10.9416   -9.2561    0.0000 C   0  0
   11.6563   -9.6736    0.0000 C   0  0
   12.3763   -8.4375    0.0000 C   0  0
   12.3707   -9.2623    0.0000 C   0  0
   13.0833   -9.6796    0.0000 N   0  0
   13.0945   -8.0299    0.0000 N   0  0
   13.8072   -8.4472    0.0000 C   0  0
   13.7998   -9.2707    0.0000 C   0  0
   14.5062   -9.6889    0.0000 C   0  0
   15.2243   -9.2835    0.0000 C   0  0
   15.2317   -8.4600    0.0000 C   0  0
   14.5210   -8.0418    0.0000 C   0  0
   14.5285   -7.2086    0.0000 C   0  0
   15.2550   -6.7983    0.0000 O   0  0
   13.8137   -6.7854    0.0000 O   0  0
   11.6485  -10.5069    0.0000 C   0  0
   10.9280  -10.9204    0.0000 O   0  0
   12.3695  -10.9268    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
  9  8  1  0
  8  5  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source_Id>
C12119

> <Synonyms>
Phenazine-1,6-dicarboxylic acid
 Phenazine-1,6-dicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenazine-1,6-dicarboxylic acid

> <Canonical_Smiles>
OC(=O)c1cccc2nc3c(cccc3nc12)C(=O)O

> <MMDid>
8991

> <Molecular_Formula>
C14H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.048408

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    8.9241   -4.7576    0.0000 C   0  0
    8.2046   -5.1669    0.0000 C   0  0
    8.2000   -5.9936    0.0000 C   0  0
    8.9147   -6.4111    0.0000 C   0  0
    9.6347   -5.1750    0.0000 C   0  0
    9.6291   -5.9998    0.0000 C   0  0
   10.3417   -6.4171    0.0000 N   0  0
   10.3529   -4.7674    0.0000 N   0  0
   11.0655   -5.1847    0.0000 C   0  0
   11.0581   -6.0082    0.0000 C   0  0
   11.7646   -6.4264    0.0000 C   0  0
   12.4826   -6.0210    0.0000 C   0  0
   12.4900   -5.1975    0.0000 C   0  0
   11.7794   -4.7793    0.0000 C   0  0
   11.7869   -3.9461    0.0000 C   0  0
   12.5133   -3.5358    0.0000 O   0  0
   11.0720   -3.5229    0.0000 C   0  0
    8.9068   -7.2444    0.0000 C   0  0
    8.1864   -7.6579    0.0000 O   0  0
    9.6279   -7.6643    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
  9  8  1  0
  8  5  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source_Id>
C12120

> <Synonyms>
6-Acetophenazine-1-carboxylic acid
 6-Acetylphenazine-1-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Acetophenazine-1-carboxylic acid

> <Canonical_Smiles>
CC(=O)c1cccc2nc3c(cccc3nc12)C(=O)O

> <MMDid>
8992

> <Molecular_Formula>
C15H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.069143

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
    2.6792   -7.3000    0.0000 C   0  0
    2.6792   -8.1250    0.0000 C   0  0  2  0  0  0
    3.3954   -8.5375    0.0000 C   0  0  2  0  0  0
    4.1074   -8.1250    0.0000 C   0  0  1  0  0  0
    4.1074   -7.3000    0.0000 C   0  0
    3.3954   -6.8875    0.0000 C   0  0
    3.3964   -6.0625    0.0000 C   0  0
    4.1114   -5.6509    0.0000 O   0  0
    2.6824   -5.6491    0.0000 O   0  0
    3.3964   -9.3625    0.0000 O   0  0
    1.9649   -8.5379    0.0000 O   0  0
    4.8221   -8.5370    0.0000 N   0  0
  6  1  2  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  1  0
  3 10  1  6
  4  5  1  0
  2 11  1  6
  5  6  1  0
  4 12  1  1
M  END
> <Source_Id>
C12121

> <Synonyms>
5-Deoxy-5-aminoshikimic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Deoxy-5-aminoshikimic acid

> <Canonical_Smiles>
N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
8993

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    1.6792   -9.0917    0.0000 C   0  0
    1.6792   -9.9167    0.0000 C   0  0
    2.3954  -10.3292    0.0000 C   0  0
    2.3954   -8.6792    0.0000 C   0  0
    0.9649   -8.6788    0.0000 O   0  0
    2.3964  -11.1542    0.0000 O   0  0
    3.1074   -9.0917    0.0000 C   0  0
    3.1038   -9.9167    0.0000 C   0  0
    3.8165  -10.3322    0.0000 C   0  0
    4.5328   -9.9228    0.0000 C   0  0
    4.5363   -9.0978    0.0000 C   0  0
    3.8236   -8.6822    0.0000 O   0  0
    5.2525   -8.6883    0.0000 C   0  0
    5.9630   -9.1058    0.0000 C   0  0
    6.6793   -8.6964    0.0000 C   0  0
    6.6828   -7.8714    0.0000 C   0  0
    5.9701   -7.4558    0.0000 C   0  0
    5.2539   -7.8653    0.0000 C   0  0
    5.9736   -6.6308    0.0000 O   0  0
    7.3990   -7.4619    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  1  2  2  0
 11 13  1  0
  3  6  1  0
  2  3  1  0
  3  8  2  0
  7  4  2  0
  4  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
  1  5  1  0
 16 20  1  0
M  END
> <Source_Id>
C12122

> <Synonyms>
Luteoliflavan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteoliflavan

> <Canonical_Smiles>
Oc1cc(O)c2CCC(Oc2c1)c3ccc(O)c(O)c3

> <MMDid>
8994

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    8.1248   -5.8254    0.0000 C   0  0
    8.1213   -6.6565    0.0000 C   0  0
    8.8455   -5.4116    0.0000 O   0  0
    7.4110   -5.4082    0.0000 C   0  0
    8.8386   -7.0703    0.0000 C   0  0
    7.4110   -7.0668    0.0000 C   0  0
    9.5593   -5.8323    0.0000 C   0  0
    6.6903   -5.8254    0.0000 C   0  0
    9.5558   -6.6599    0.0000 C   0  0
    8.8351   -7.8978    0.0000 O   0  0
    6.6903   -6.6565    0.0000 C   0  0
    5.9696   -5.4082    0.0000 O   0  0
   10.2800   -5.4185    0.0000 C   0  0
   10.9937   -5.8392    0.0000 C   0  0
   10.2800   -4.5909    0.0000 C   0  0
   11.7144   -5.4254    0.0000 C   0  0
   11.0006   -4.1806    0.0000 C   0  0
   11.7179   -4.5978    0.0000 C   0  0
   12.4386   -4.1875    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  7  9  2  0
  8 11  1  0
  7 13  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 17 18  1  0
M  END
> <Source_Id>
C12123

> <Synonyms>
7,4'-Dihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,4'-Dihydroxyflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2

> <MMDid>
8995

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    3.3778   -4.9198    0.0000 C   0  0
    3.3744   -5.6681    0.0000 C   0  0
    4.0261   -4.5474    0.0000 O   0  0
    2.7261   -4.5440    0.0000 C   0  0
    4.0192   -6.0474    0.0000 C   0  0
    2.7261   -6.0440    0.0000 C   0  0
    4.6744   -4.9267    0.0000 C   0  0  1  0  0  0
    2.0778   -4.9198    0.0000 C   0  0
    4.6709   -5.6750    0.0000 C   0  0
    4.0157   -6.7957    0.0000 O   0  0
    2.0778   -5.6681    0.0000 C   0  0
    2.7192   -6.7957    0.0000 O   0  0
    5.3192   -4.5440    0.0000 C   0  0
    1.4261   -4.5440    0.0000 O   0  0
    5.9640   -4.9198    0.0000 C   0  0
    5.3192   -3.7991    0.0000 C   0  0
    6.6123   -4.5474    0.0000 C   0  0
    5.9675   -3.4267    0.0000 C   0  0
    6.6157   -3.8026    0.0000 C   0  0
    7.2571   -3.4198    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  6
  8 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7  9  1  0
  8 11  1  0
 18 19  1  0
M  END
> <Source_Id>
C12124

> <Synonyms>
Apiforol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apiforol

> <Canonical_Smiles>
OC1C[C@H](Oc2cc(O)cc(O)c12)c3ccc(O)cc3

> <MMDid>
8996

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   15.7500  -13.8500    0.0000 C   0  0
   15.7500  -14.6791    0.0000 C   0  0
   16.4703  -15.0916    0.0000 C   0  0
   16.4703  -13.4333    0.0000 C   0  0
   17.1865  -13.8500    0.0000 C   0  0
   17.1830  -14.6791    0.0000 C   0  0
   17.8999  -15.0947    0.0000 C   0  0
   18.6202  -14.6852    0.0000 C   0  0
   18.6238  -13.8561    0.0000 C   0  0
   17.9070  -13.4364    0.0000 O   0  0
   19.3371  -15.1008    0.0000 C   0  0
   19.3294  -15.9291    0.0000 C   0  0
   20.0463  -16.3488    0.0000 C   0  0
   20.7626  -15.9352    0.0000 C   0  0
   20.7661  -15.1060    0.0000 C   0  0
   20.0534  -14.6904    0.0000 C   0  0
   21.4794  -16.3549    0.0000 O   0  0
   17.8964  -15.9239    0.0000 O   0  0
   15.0358  -13.4330    0.0000 O   0  0
   14.3169  -13.8493    0.0000 C   0  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
  7 18  2  0
  7  8  1  0
  1 19  1  0
  8  9  2  0
 19 20  1  0
M  END
> <Source_Id>
C12125
CPD-3343
DB04202

> <Synonyms>
Isoformononetin
isoformononetin
Isoformononetin

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Isoformononetin

> <Canonical_Smiles>
COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3

> <MMDid>
8997

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    5.4111  -12.6458    0.0000 C   0  0  1  0  0  0
    6.1318  -12.2320    0.0000 C   0  0
    4.6939  -12.2251    0.0000 O   0  0
    5.4076  -13.4734    0.0000 C   0  0  2  0  0  0
    6.1318  -11.4044    0.0000 C   0  0
    6.8490  -12.6527    0.0000 C   0  0
    3.9732  -12.6389    0.0000 C   0  0
    4.6870  -13.8837    0.0000 C   0  0
    6.1214  -13.8906    0.0000 O   0  0
    6.8525  -10.9906    0.0000 C   0  0
    7.5697  -12.2389    0.0000 C   0  0
    3.9697  -13.4699    0.0000 C   0  0
    3.2594  -12.2217    0.0000 C   0  0
    7.5697  -11.4079    0.0000 C   0  0
    6.8525  -10.1665    0.0000 O   0  0
    3.2594  -13.8803    0.0000 C   0  0
    2.5421  -12.6389    0.0000 C   0  0
    8.2870  -10.9975    0.0000 O   0  0
    2.5421  -13.4699    0.0000 C   0  0
    3.2594  -14.7079    0.0000 O   0  0
    1.8249  -12.2286    0.0000 O   0  0
    8.2836  -12.6523    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 10 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
  8 12  1  0
 11 14  2  0
 17 19  2  0
 11 22  1  0
M  END
> <Source_Id>
C12127
LMPK12020002

> <Synonyms>
(+)-Gallocatechin
LMPK12020002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Gallocatechin

> <Canonical_Smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3

> <MMDid>
8998

> <Molecular_Formula>
C15H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.073955

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
    5.4194  -12.3125    0.0000 C   0  0  1  0  0  0
    6.1401  -11.8987    0.0000 C   0  0
    4.7022  -11.8918    0.0000 O   0  0
    5.4159  -13.1401    0.0000 C   0  0  1  0  0  0
    6.1401  -11.0711    0.0000 C   0  0
    6.8573  -12.3194    0.0000 C   0  0
    3.9815  -12.3056    0.0000 C   0  0
    4.6953  -13.5504    0.0000 C   0  0
    6.1297  -13.5573    0.0000 O   0  0
    6.8608  -10.6573    0.0000 C   0  0
    7.5780  -11.9056    0.0000 C   0  0
    3.9780  -13.1366    0.0000 C   0  0
    3.2677  -11.8884    0.0000 C   0  0
    7.5780  -11.0746    0.0000 C   0  0
    3.2677  -13.5470    0.0000 C   0  0
    2.5504  -12.3056    0.0000 C   0  0
    8.2953  -10.6642    0.0000 O   0  0
    2.5504  -13.1366    0.0000 C   0  0
    3.2677  -14.3746    0.0000 O   0  0
    1.8332  -11.8953    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
  8 12  1  0
 11 14  2  0
 16 18  2  0
M  END
> <Source_Id>
C12128

> <Synonyms>
(-)-Epiafzelechin
 epi-Afzelechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Epiafzelechin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)cc3

> <MMDid>
8999

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

105113  0  0  1  0            999 V2000
    5.0522  -12.9397    0.0000 O   0  0
    5.7667  -12.5272    0.0000 C   0  0
    4.3377  -12.5272    0.0000 C   0  0
    7.0042  -13.2417    0.0000 C   0  0  2  0  0  0
    7.8292  -13.2417    0.0000 C   0  0  1  0  0  0
    8.2417  -12.5272    0.0000 C   0  0  2  0  0  0
    7.8292  -11.8127    0.0000 C   0  0  1  0  0  0
    7.0042  -11.8127    0.0000 O   0  0
    6.5917  -12.5272    0.0000 C   0  0  2  0  0  0
    4.2708   -9.7417    0.0000 C   0  0
    4.2708  -10.5667    0.0000 C   0  0
    4.9870  -10.9792    0.0000 C   0  0
    4.9870   -9.3292    0.0000 C   0  0
    5.6990   -9.7417    0.0000 C   0  0
    5.6955  -10.5667    0.0000 C   0  0
    6.4082  -10.9822    0.0000 C   0  0
    7.1244  -10.5728    0.0000 C   0  0
    7.1280   -9.7478    0.0000 C   0  0
    6.4153   -9.3322    0.0000 O   0  3
    7.8442   -9.3383    0.0000 C   0  0
    8.5547   -9.7558    0.0000 C   0  0
    9.2709   -9.3464    0.0000 C   0  0
    9.2745   -8.5214    0.0000 C   0  0
    8.5618   -8.1058    0.0000 C   0  0
    7.8455   -8.5153    0.0000 C   0  0
    9.9907   -8.1119    0.0000 O   0  0
    9.9836   -9.7619    0.0000 O   0  0
   10.8083   -9.7583    0.0000 C   0  0  2  0  0  0
   11.2238  -10.4708    0.0000 O   0  0
   12.0485  -10.4672    0.0000 C   0  0  1  0  0  0
   12.4577   -9.7512    0.0000 C   0  0  2  0  0  0
   12.0423   -9.0388    0.0000 C   0  0  1  0  0  0
   11.2176   -9.0423    0.0000 C   0  0  1  0  0  0
    7.8371  -10.9883    0.0000 O   0  0
    4.3377  -11.7022    0.0000 O   0  0
    3.6233  -12.9397    0.0000 C   0  0
    2.9088  -12.5272    0.0000 C   0  0
    2.1943  -12.9397    0.0000 O   0  0
    2.9088  -11.7022    0.0000 O   0  0
    2.1875  -13.7625    0.0000 C   0  0
    1.4696  -14.1691    0.0000 C   0  0
    2.8985  -14.1809    0.0000 C   0  0
    2.8917  -15.0059    0.0000 O   0  0
    3.6164  -13.7743    0.0000 O   0  0
    0.7586  -13.7507    0.0000 C   0  0
    1.4628  -14.9940    0.0000 O   0  0
    0.7654  -12.9257    0.0000 O   0  0
    0.0407  -14.1572    0.0000 O   0  0
    3.5566   -9.3288    0.0000 O   0  0
    2.8419   -9.7409    0.0000 C   0  0  2  0  0  0
    2.1310   -9.3297    0.0000 O   0  0
    1.4163   -9.7419    0.0000 C   0  0  1  0  0  0
    1.4159  -10.5669    0.0000 C   0  0  2  0  0  0
    2.1302  -10.9797    0.0000 C   0  0  1  0  0  0
    2.8448  -10.5676    0.0000 C   0  0  1  0  0  0
    3.5600  -10.9790    0.0000 O   0  0
    2.1297  -11.8047    0.0000 O   0  0
    0.7012  -10.9790    0.0000 O   0  0
    0.7021   -9.3290    0.0000 C   0  0
   -0.0126   -9.7411    0.0000 O   0  0
   -0.7269   -9.3282    0.0000 C   0  0
   -0.7264   -8.5032    0.0000 O   0  0
   -1.4415   -9.7404    0.0000 C   0  0
   -1.4420  -10.5654    0.0000 C   0  0
   -2.1567  -10.9775    0.0000 C   0  0
   -2.8676  -10.5644    0.0000 C   0  0
   -3.5823  -10.9765    0.0000 C   0  0
   -3.5827  -11.8015    0.0000 C   0  0
   -2.8685  -12.2144    0.0000 C   0  0
   -2.1538  -11.8023    0.0000 C   0  0
   -4.2974  -12.2137    0.0000 O   0  0
   -4.2966  -10.5637    0.0000 O   0  0
    9.0667  -12.5272    0.0000 O   0  0
    9.4792  -13.2417    0.0000 C   0  0  2  0  0  0
    9.0667  -13.9561    0.0000 O   0  0
    9.4792  -14.6706    0.0000 C   0  0  1  0  0  0
   10.3042  -14.6706    0.0000 C   0  0  2  0  0  0
   10.7167  -13.9561    0.0000 C   0  0  1  0  0  0
   10.3042  -13.2417    0.0000 C   0  0  1  0  0  0
    9.0667  -15.3851    0.0000 C   0  0
    8.2417  -15.3851    0.0000 O   0  0
   10.7167  -15.3851    0.0000 O   0  0
   11.5417  -13.9561    0.0000 O   0  0
   10.7167  -12.5272    0.0000 O   0  0
   11.5417  -12.5272    0.0000 C   0  0
   11.9542  -13.2417    0.0000 C   0  0
   11.5333  -11.7000    0.0000 O   0  0
   12.7792  -13.2417    0.0000 C   0  0
   13.1917  -13.9561    0.0000 C   0  0
   12.7763  -14.6664    0.0000 C   0  0
   13.1888  -15.3809    0.0000 C   0  0
   14.0138  -15.3809    0.0000 C   0  0
   14.4263  -14.6664    0.0000 C   0  0
   14.0138  -13.9520    0.0000 C   0  0
   14.4263  -16.0954    0.0000 O   0  0
   12.7763  -16.0954    0.0000 O   0  0
    6.5917  -13.9561    0.0000 O   0  0
   12.4641  -11.1799    0.0000 C   0  0
   12.0547  -11.8961    0.0000 O   0  0
   13.2891  -11.1763    0.0000 O   0  0
   13.2827   -9.7476    0.0000 O   0  0
   12.4517   -8.3225    0.0000 O   0  0
   10.8020   -8.3297    0.0000 O   0  0
    4.9890  -11.8042    0.0000 O   0  0
    8.2417  -13.9561    0.0000 O   0  0
 24 25  2  0
 25 20  1  0
 14 13  2  0
 23 26  1  0
 13 10  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 22 27  1  0
 55 56  1  6
  5  6  1  0
 54 57  1  1
 28 27  1  1
 53 58  1  6
  6  7  1  0
 52 59  1  1
  7  8  1  0
 59 60  1  0
  8  9  1  0
 60 61  1  0
  9  4  1  0
 61 62  2  0
  1  2  1  0
 61 63  1  0
 28 29  1  0
 63 64  2  0
 29 30  1  0
 64 65  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 14 15  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 65  1  0
 17 34  1  0
 68 71  1  0
  7 34  1  1
 67 72  1  0
  9  2  1  1
  6 73  1  6
 15 16  1  0
 74 73  1  1
  3 35  2  0
 16 17  2  0
  3 36  1  0
 17 18  1  0
 36 37  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 74  1  0
 18 19  2  0
 76 80  1  1
 37 38  1  0
 80 81  1  0
 19 14  1  0
 77 82  1  6
 37 39  2  0
 78 83  1  1
 79 84  1  6
 38 40  1  0
 84 85  1  0
 18 20  1  0
 85 86  1  0
 40 41  1  0
 85 87  2  0
  1  3  1  0
 86 88  2  0
 40 42  1  0
 88 89  1  0
  4  5  1  0
 42 43  1  0
 10 11  2  0
 42 44  2  0
 11 12  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 89  1  0
 41 45  1  0
 92 95  1  0
 12 15  2  0
 91 96  1  0
  5105  1  1
 41 46  1  0
  4 97  1  1
 20 21  2  0
 30 98  1  1
 45 47  2  0
 98 99  1  0
 21 22  1  0
 98100  2  0
 45 48  1  0
 31101  1  6
 22 23  2  0
 32102  1  1
 10 49  1  0
 33103  1  6
 23 24  1  0
 12104  1  0
 50 49  1  1
M  CHG  1  19   1
M  END
> <Source_Id>
C12129

> <Synonyms>
Anemone purple anthocyanin 1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anemone purple anthocyanin 1

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)O)C(=O)O)O[C@H]2Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3c7ccc(O)c(O[C@@H]8O[C
@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)c7)[C@H](OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@@H]1O

> <MMDid>
9000

> <Molecular_Formula>
C64H67O41

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
41

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1491.316339

$$$$

  SciTegic01210910582D

 91 99  0  0  1  0            999 V2000
    4.4064  -13.3522    0.0000 O   0  0
    5.1209  -12.9397    0.0000 C   0  0
    6.3584  -13.6542    0.0000 C   0  0  2  0  0  0
    7.1834  -13.6542    0.0000 C   0  0  1  0  0  0
    7.5959  -12.9397    0.0000 C   0  0  2  0  0  0
    7.1834  -12.2252    0.0000 C   0  0  1  0  0  0
    6.3584  -12.2252    0.0000 O   0  0
    5.9459  -12.9397    0.0000 C   0  0  2  0  0  0
    3.6250  -10.1542    0.0000 C   0  0
    3.6250  -10.9792    0.0000 C   0  0
    4.3412  -11.3917    0.0000 C   0  0
    4.3412   -9.7417    0.0000 C   0  0
    5.0532  -10.1542    0.0000 C   0  0
    5.0497  -10.9792    0.0000 C   0  0
    5.7624  -11.3947    0.0000 C   0  0
    6.4786  -10.9853    0.0000 C   0  0
    6.4822  -10.1603    0.0000 C   0  0
    5.7695   -9.7447    0.0000 O   0  3
    7.1984   -9.7508    0.0000 C   0  0
    7.9089  -10.1683    0.0000 C   0  0
    8.6251   -9.7589    0.0000 C   0  0
    8.6287   -8.9339    0.0000 C   0  0
    7.9160   -8.5183    0.0000 C   0  0
    7.1997   -8.9278    0.0000 C   0  0
    9.3449   -8.5244    0.0000 O   0  0
    9.3378  -10.1744    0.0000 O   0  0
   10.1625  -10.1708    0.0000 C   0  0  2  0  0  0
   10.5780  -10.8833    0.0000 O   0  0
   11.4027  -10.8797    0.0000 C   0  0  1  0  0  0
   11.8119  -10.1637    0.0000 C   0  0  2  0  0  0
   11.3965   -9.4513    0.0000 C   0  0  1  0  0  0
   10.5718   -9.4548    0.0000 C   0  0  1  0  0  0
    7.1913  -11.4008    0.0000 O   0  0
    2.9108   -9.7413    0.0000 O   0  0
    2.1961  -10.1534    0.0000 C   0  0  2  0  0  0
    1.4852   -9.7422    0.0000 O   0  0
    0.7705  -10.1544    0.0000 C   0  0  1  0  0  0
    0.7701  -10.9794    0.0000 C   0  0  2  0  0  0
    1.4844  -11.3922    0.0000 C   0  0  1  0  0  0
    2.1990  -10.9801    0.0000 C   0  0  1  0  0  0
    2.9142  -11.3915    0.0000 O   0  0
    1.4839  -12.2172    0.0000 O   0  0
    0.0554  -11.3915    0.0000 O   0  0
    0.0563   -9.7415    0.0000 C   0  0
   -0.6584  -10.1536    0.0000 O   0  0
   -1.3727   -9.7407    0.0000 C   0  0
   -1.3722   -8.9157    0.0000 O   0  0
   -2.0873  -10.1529    0.0000 C   0  0
   -2.0878  -10.9779    0.0000 C   0  0
   -2.8025  -11.3900    0.0000 C   0  0
   -3.5134  -10.9769    0.0000 C   0  0
   -4.2281  -11.3890    0.0000 C   0  0
   -4.2285  -12.2140    0.0000 C   0  0
   -3.5143  -12.6269    0.0000 C   0  0
   -2.7996  -12.2148    0.0000 C   0  0
   -4.9432  -12.6262    0.0000 O   0  0
   -4.9424  -10.9762    0.0000 O   0  0
    8.4209  -12.9397    0.0000 O   0  0
    8.8334  -13.6542    0.0000 C   0  0  2  0  0  0
    8.4209  -14.3686    0.0000 O   0  0
    8.8334  -15.0831    0.0000 C   0  0  1  0  0  0
    9.6584  -15.0831    0.0000 C   0  0  2  0  0  0
   10.0709  -14.3686    0.0000 C   0  0  1  0  0  0
    9.6584  -13.6542    0.0000 C   0  0  1  0  0  0
    8.4209  -15.7976    0.0000 C   0  0
    7.5959  -15.7976    0.0000 O   0  0
   10.0709  -15.7976    0.0000 O   0  0
   10.8959  -14.3686    0.0000 O   0  0
   10.0709  -12.9397    0.0000 O   0  0
   10.8959  -12.9397    0.0000 C   0  0
   11.3084  -13.6542    0.0000 C   0  0
   10.8875  -12.1125    0.0000 O   0  0
   12.1334  -13.6542    0.0000 C   0  0
   12.5459  -14.3686    0.0000 C   0  0
   12.1305  -15.0789    0.0000 C   0  0
   12.5430  -15.7934    0.0000 C   0  0
   13.3680  -15.7934    0.0000 C   0  0
   13.7805  -15.0789    0.0000 C   0  0
   13.3680  -14.3645    0.0000 C   0  0
   13.7805  -16.5079    0.0000 O   0  0
   12.1305  -16.5079    0.0000 O   0  0
    5.9459  -14.3686    0.0000 O   0  0
   11.8183  -11.5924    0.0000 C   0  0
   11.4089  -12.3086    0.0000 O   0  0
   12.6433  -11.5888    0.0000 O   0  0
   12.6369  -10.1601    0.0000 O   0  0
   11.8059   -8.7350    0.0000 O   0  0
   10.1562   -8.7422    0.0000 O   0  0
    4.3432  -12.2167    0.0000 O   0  0
    7.5959  -14.3686    0.0000 O   0  0
    7.9195   -7.6933    0.0000 O   0  0
 24 19  1  0
 13 12  2  0
 22 25  1  0
 12  9  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 21 26  1  0
 40 41  1  6
  4  5  1  0
 39 42  1  1
 27 26  1  1
 38 43  1  6
  5  6  1  0
 37 44  1  1
  6  7  1  0
 44 45  1  0
  7  8  1  0
 45 46  1  0
  8  3  1  0
 46 47  2  0
  1  2  1  0
 46 48  1  0
 27 28  1  0
 48 49  2  0
 28 29  1  0
 49 50  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 13 14  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 50  1  0
 16 33  1  0
 53 56  1  0
  6 33  1  1
 52 57  1  0
  8  2  1  1
  5 58  1  6
 14 15  1  0
 59 58  1  1
 15 16  2  0
 16 17  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 59  1  0
 17 18  2  0
 61 65  1  1
 65 66  1  0
 18 13  1  0
 62 67  1  6
 63 68  1  1
 64 69  1  6
 69 70  1  0
 17 19  1  0
 70 71  1  0
 70 72  2  0
 71 73  2  0
 73 74  1  0
  3  4  1  0
  9 10  2  0
 10 11  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 74  1  0
 77 80  1  0
 11 14  2  0
 76 81  1  0
  4 90  1  1
  3 82  1  1
 19 20  2  0
 29 83  1  1
 83 84  1  0
 20 21  1  0
 83 85  2  0
 30 86  1  6
 21 22  2  0
 31 87  1  1
  9 34  1  0
 32 88  1  6
 22 23  1  0
 11 89  1  0
 35 34  1  1
 23 24  2  0
 23 91  1  0
M  CHG  1  18   1
M  END
> <Source_Id>
C12130

> <Synonyms>
Anemone blue anthocyanin 1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anemone blue anthocyanin 1

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3[o+]c2c6cc(O)c(O)c(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)c6)[C@H](O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]8OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@H]1O

> <MMDid>
9001

> <Molecular_Formula>
C57H61O34

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1289.304984

$$$$

  SciTegic01210910582D

 97105  0  0  1  0            999 V2000
    5.0522  -12.9397    0.0000 O   0  0
    5.7667  -12.5272    0.0000 C   0  0
    4.3377  -12.5272    0.0000 C   0  0
    7.0042  -13.2417    0.0000 C   0  0  2  0  0  0
    7.8292  -13.2417    0.0000 C   0  0  1  0  0  0
    8.2417  -12.5272    0.0000 C   0  0  2  0  0  0
    7.8292  -11.8127    0.0000 C   0  0  1  0  0  0
    7.0042  -11.8127    0.0000 O   0  0
    6.5917  -12.5272    0.0000 C   0  0  2  0  0  0
    4.2708   -9.7417    0.0000 C   0  0
    4.2708  -10.5667    0.0000 C   0  0
    4.9870  -10.9792    0.0000 C   0  0
    4.9870   -9.3292    0.0000 C   0  0
    5.6990   -9.7417    0.0000 C   0  0
    5.6955  -10.5667    0.0000 C   0  0
    6.4082  -10.9822    0.0000 C   0  0
    7.1244  -10.5728    0.0000 C   0  0
    7.1280   -9.7478    0.0000 C   0  0
    6.4153   -9.3322    0.0000 O   0  3
    7.8442   -9.3383    0.0000 C   0  0
    8.5547   -9.7558    0.0000 C   0  0
    9.2709   -9.3464    0.0000 C   0  0
    9.2745   -8.5214    0.0000 C   0  0
    8.5618   -8.1058    0.0000 C   0  0
    7.8455   -8.5153    0.0000 C   0  0
    9.9907   -8.1119    0.0000 O   0  0
    9.9836   -9.7619    0.0000 O   0  0
   10.8083   -9.7583    0.0000 C   0  0  2  0  0  0
   11.2238  -10.4708    0.0000 O   0  0
   12.0485  -10.4672    0.0000 C   0  0  1  0  0  0
   12.4577   -9.7512    0.0000 C   0  0  2  0  0  0
   12.0423   -9.0388    0.0000 C   0  0  1  0  0  0
   11.2176   -9.0423    0.0000 C   0  0  1  0  0  0
    7.8371  -10.9883    0.0000 O   0  0
    4.3377  -11.7022    0.0000 O   0  0
    3.6233  -12.9397    0.0000 C   0  0
    3.5566   -9.3288    0.0000 O   0  0
    2.8419   -9.7409    0.0000 C   0  0  2  0  0  0
    2.1310   -9.3297    0.0000 O   0  0
    1.4163   -9.7419    0.0000 C   0  0  1  0  0  0
    1.4159  -10.5669    0.0000 C   0  0  2  0  0  0
    2.1302  -10.9797    0.0000 C   0  0  1  0  0  0
    2.8448  -10.5676    0.0000 C   0  0  1  0  0  0
    3.5600  -10.9790    0.0000 O   0  0
    2.1297  -11.8047    0.0000 O   0  0
    0.7012  -10.9790    0.0000 O   0  0
    0.7021   -9.3290    0.0000 C   0  0
   -0.0126   -9.7411    0.0000 O   0  0
   -0.7269   -9.3282    0.0000 C   0  0
   -0.7264   -8.5032    0.0000 O   0  0
   -1.4415   -9.7404    0.0000 C   0  0
   -1.4420  -10.5654    0.0000 C   0  0
   -2.1567  -10.9775    0.0000 C   0  0
   -2.8676  -10.5644    0.0000 C   0  0
   -3.5823  -10.9765    0.0000 C   0  0
   -3.5827  -11.8015    0.0000 C   0  0
   -2.8685  -12.2144    0.0000 C   0  0
   -2.1538  -11.8023    0.0000 C   0  0
   -4.2974  -12.2137    0.0000 O   0  0
   -4.2966  -10.5637    0.0000 O   0  0
    9.0667  -12.5272    0.0000 O   0  0
    9.4792  -13.2417    0.0000 C   0  0  2  0  0  0
    9.0667  -13.9561    0.0000 O   0  0
    9.4792  -14.6706    0.0000 C   0  0  1  0  0  0
   10.3042  -14.6706    0.0000 C   0  0  2  0  0  0
   10.7167  -13.9561    0.0000 C   0  0  1  0  0  0
   10.3042  -13.2417    0.0000 C   0  0  1  0  0  0
    9.0667  -15.3851    0.0000 C   0  0
    8.2417  -15.3851    0.0000 O   0  0
   10.7167  -15.3851    0.0000 O   0  0
   11.5417  -13.9561    0.0000 O   0  0
   10.7167  -12.5272    0.0000 O   0  0
   11.5417  -12.5272    0.0000 C   0  0
   11.9542  -13.2417    0.0000 C   0  0
   11.5333  -11.7000    0.0000 O   0  0
   12.7792  -13.2417    0.0000 C   0  0
   13.1917  -13.9561    0.0000 C   0  0
   12.7763  -14.6664    0.0000 C   0  0
   13.1888  -15.3809    0.0000 C   0  0
   14.0138  -15.3809    0.0000 C   0  0
   14.4263  -14.6664    0.0000 C   0  0
   14.0138  -13.9520    0.0000 C   0  0
   14.4263  -16.0954    0.0000 O   0  0
   12.7763  -16.0954    0.0000 O   0  0
    6.5917  -13.9561    0.0000 O   0  0
   12.4641  -11.1799    0.0000 C   0  0
   12.0547  -11.8961    0.0000 O   0  0
   13.2891  -11.1763    0.0000 O   0  0
   13.2827   -9.7476    0.0000 O   0  0
   12.4517   -8.3225    0.0000 O   0  0
   10.8020   -8.3297    0.0000 O   0  0
    4.9890  -11.8042    0.0000 O   0  0
    8.2417  -13.9561    0.0000 O   0  0
    8.5653   -7.2808    0.0000 O   0  0
    2.9088  -12.5272    0.0000 C   0  0
    2.1943  -12.9397    0.0000 O   0  0
    2.9088  -11.7022    0.0000 O   0  0
 41 46  1  6
 20 21  2  0
 40 47  1  1
 21 22  1  0
 47 48  1  0
 22 23  2  0
 48 49  1  0
 23 24  1  0
 49 50  2  0
 24 25  2  0
 49 51  1  0
 25 20  1  0
 51 52  2  0
 14 13  2  0
 52 53  1  0
 23 26  1  0
 13 10  1  0
 22 27  1  0
  5  6  1  0
 28 27  1  1
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
  6  7  1  0
 56 59  1  0
  7  8  1  0
 55 60  1  0
  8  9  1  0
  6 61  1  6
  9  4  1  0
 62 61  1  1
  1  2  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 62  1  0
 32 33  1  0
 64 68  1  1
 33 28  1  0
 68 69  1  0
 14 15  1  0
 65 70  1  6
 17 34  1  0
 66 71  1  1
  7 34  1  1
 67 72  1  6
  9  2  1  1
 72 73  1  0
 15 16  1  0
 73 74  1  0
  3 35  2  0
 73 75  2  0
 16 17  2  0
 74 76  2  0
  3 36  1  0
 76 77  1  0
 17 18  1  0
 10 37  1  0
 18 19  2  0
 38 37  1  1
 19 14  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 77  1  0
 80 83  1  0
 18 20  1  0
 79 84  1  0
  5 93  1  1
  1  3  1  0
  4 85  1  1
  4  5  1  0
 30 86  1  1
 38 39  1  0
 86 87  1  0
 39 40  1  0
 86 88  2  0
 40 41  1  0
 31 89  1  6
 41 42  1  0
 32 90  1  1
 42 43  1  0
 33 91  1  6
 43 38  1  0
 12 92  1  0
 10 11  2  0
 43 44  1  6
 24 94  1  0
 11 12  1  0
 36 95  1  0
 42 45  1  1
 95 96  1  0
 12 15  2  0
 95 97  2  0
M  CHG  1  19   1
M  END
> <Source_Id>
C12131

> <Synonyms>
Anemone blue anthocyanin 2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anemone blue anthocyanin 2

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3c7cc(O)c(O)c(O[C@@H]8O[C@@H]([C@@H](O)[C
@H](O)[C@H]8O)C(=O)O)c7)[C@H](OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@@H]1O

> <MMDid>
9002

> <Molecular_Formula>
C60H63O37

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1375.305379

$$$$

  SciTegic01210910582D

106114  0  0  1  0            999 V2000
    4.5272  -13.5397    0.0000 O   0  0
    5.2417  -13.1272    0.0000 C   0  0
    3.8127  -13.1272    0.0000 C   0  0
    6.4792  -13.8417    0.0000 C   0  0  2  0  0  0
    7.3042  -13.8417    0.0000 C   0  0  1  0  0  0
    7.7167  -13.1272    0.0000 C   0  0  2  0  0  0
    7.3042  -12.4127    0.0000 C   0  0  1  0  0  0
    6.4792  -12.4127    0.0000 O   0  0
    6.0667  -13.1272    0.0000 C   0  0  2  0  0  0
    3.7458  -10.3417    0.0000 C   0  0
    3.7458  -11.1667    0.0000 C   0  0
    4.4620  -11.5792    0.0000 C   0  0
    4.4620   -9.9292    0.0000 C   0  0
    5.1740  -10.3417    0.0000 C   0  0
    5.1705  -11.1667    0.0000 C   0  0
    5.8832  -11.5822    0.0000 C   0  0
    6.5994  -11.1728    0.0000 C   0  0
    6.6030  -10.3478    0.0000 C   0  0
    5.8903   -9.9322    0.0000 O   0  3
    7.3192   -9.9383    0.0000 C   0  0
    8.0297  -10.3558    0.0000 C   0  0
    8.7459   -9.9464    0.0000 C   0  0
    8.7495   -9.1214    0.0000 C   0  0
    8.0368   -8.7058    0.0000 C   0  0
    7.3205   -9.1153    0.0000 C   0  0
    9.4657   -8.7119    0.0000 O   0  0
    9.4586  -10.3619    0.0000 O   0  0
   10.2833  -10.3583    0.0000 C   0  0  2  0  0  0
   10.6988  -11.0708    0.0000 O   0  0
   11.5235  -11.0672    0.0000 C   0  0  1  0  0  0
   11.9327  -10.3512    0.0000 C   0  0  2  0  0  0
   11.5173   -9.6388    0.0000 C   0  0  1  0  0  0
   10.6926   -9.6423    0.0000 C   0  0  1  0  0  0
    7.3121  -11.5883    0.0000 O   0  0
    3.8127  -12.3022    0.0000 O   0  0
    3.0983  -13.5397    0.0000 C   0  0
    2.3838  -13.1272    0.0000 C   0  0
    1.6693  -13.5397    0.0000 O   0  0
    2.3838  -12.3022    0.0000 O   0  0
    1.6625  -14.3625    0.0000 C   0  0
    0.9446  -14.7691    0.0000 C   0  0
    2.3735  -14.7809    0.0000 C   0  0
    2.3667  -15.6059    0.0000 O   0  0
    3.0914  -14.3743    0.0000 O   0  0
    0.2336  -14.3507    0.0000 C   0  0
    0.9378  -15.5940    0.0000 O   0  0
    0.2404  -13.5257    0.0000 O   0  0
   -0.4843  -14.7572    0.0000 O   0  0
    3.0316   -9.9288    0.0000 O   0  0
    2.3169  -10.3409    0.0000 C   0  0  2  0  0  0
    1.6060   -9.9297    0.0000 O   0  0
    0.8913  -10.3419    0.0000 C   0  0  1  0  0  0
    0.8909  -11.1669    0.0000 C   0  0  2  0  0  0
    1.6052  -11.5797    0.0000 C   0  0  1  0  0  0
    2.3198  -11.1676    0.0000 C   0  0  1  0  0  0
    3.0350  -11.5790    0.0000 O   0  0
    1.6047  -12.4047    0.0000 O   0  0
    0.1762  -11.5790    0.0000 O   0  0
    0.1771   -9.9290    0.0000 C   0  0
   -0.5376  -10.3411    0.0000 O   0  0
   -1.2519   -9.9282    0.0000 C   0  0
   -1.2514   -9.1032    0.0000 O   0  0
   -1.9665  -10.3404    0.0000 C   0  0
   -1.9670  -11.1654    0.0000 C   0  0
   -2.6817  -11.5775    0.0000 C   0  0
   -3.3926  -11.1644    0.0000 C   0  0
   -4.1073  -11.5765    0.0000 C   0  0
   -4.1077  -12.4015    0.0000 C   0  0
   -3.3935  -12.8144    0.0000 C   0  0
   -2.6788  -12.4023    0.0000 C   0  0
   -4.8224  -12.8137    0.0000 O   0  0
   -4.8216  -11.1637    0.0000 O   0  0
    8.5417  -13.1272    0.0000 O   0  0
    8.9542  -13.8417    0.0000 C   0  0  2  0  0  0
    8.5417  -14.5561    0.0000 O   0  0
    8.9542  -15.2706    0.0000 C   0  0  1  0  0  0
    9.7792  -15.2706    0.0000 C   0  0  2  0  0  0
   10.1917  -14.5561    0.0000 C   0  0  1  0  0  0
    9.7792  -13.8417    0.0000 C   0  0  1  0  0  0
    8.5417  -15.9851    0.0000 C   0  0
    7.7167  -15.9851    0.0000 O   0  0
   10.1917  -15.9851    0.0000 O   0  0
   11.0167  -14.5561    0.0000 O   0  0
   10.1917  -13.1272    0.0000 O   0  0
   11.0167  -13.1272    0.0000 C   0  0
   11.4292  -13.8417    0.0000 C   0  0
   11.0083  -12.3000    0.0000 O   0  0
   12.2542  -13.8417    0.0000 C   0  0
   12.6667  -14.5561    0.0000 C   0  0
   12.2513  -15.2664    0.0000 C   0  0
   12.6638  -15.9809    0.0000 C   0  0
   13.4888  -15.9809    0.0000 C   0  0
   13.9013  -15.2664    0.0000 C   0  0
   13.4888  -14.5520    0.0000 C   0  0
   13.9013  -16.6954    0.0000 O   0  0
   12.2513  -16.6954    0.0000 O   0  0
    6.0667  -14.5561    0.0000 O   0  0
   11.9391  -11.7799    0.0000 C   0  0
   11.5297  -12.4961    0.0000 O   0  0
   12.7641  -11.7763    0.0000 O   0  0
   12.7577  -10.3476    0.0000 O   0  0
   11.9267   -8.9225    0.0000 O   0  0
   10.2770   -8.9297    0.0000 O   0  0
    4.4640  -12.4042    0.0000 O   0  0
    7.7167  -14.5561    0.0000 O   0  0
    8.0403   -7.8808    0.0000 O   0  0
 24 25  2  0
 25 20  1  0
 14 13  2  0
 23 26  1  0
 13 10  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 22 27  1  0
 55 56  1  6
  5  6  1  0
 54 57  1  1
 28 27  1  1
 53 58  1  6
  6  7  1  0
 52 59  1  1
  7  8  1  0
 59 60  1  0
  8  9  1  0
 60 61  1  0
  9  4  1  0
 61 62  2  0
  1  2  1  0
 61 63  1  0
 28 29  1  0
 63 64  2  0
 29 30  1  0
 64 65  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 14 15  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 65  1  0
 17 34  1  0
 68 71  1  0
  7 34  1  1
 67 72  1  0
  9  2  1  1
  6 73  1  6
 15 16  1  0
 74 73  1  1
  3 35  2  0
 16 17  2  0
  3 36  1  0
 17 18  1  0
 36 37  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 74  1  0
 18 19  2  0
 76 80  1  1
 37 38  1  0
 80 81  1  0
 19 14  1  0
 77 82  1  6
 37 39  2  0
 78 83  1  1
 79 84  1  6
 38 40  1  0
 84 85  1  0
 18 20  1  0
 85 86  1  0
 40 41  1  0
 85 87  2  0
  1  3  1  0
 86 88  2  0
 40 42  1  0
 88 89  1  0
  4  5  1  0
 42 43  1  0
 10 11  2  0
 42 44  2  0
 11 12  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 89  1  0
 41 45  1  0
 92 95  1  0
 12 15  2  0
 91 96  1  0
  5105  1  1
 41 46  1  0
  4 97  1  1
 20 21  2  0
 30 98  1  1
 45 47  2  0
 98 99  1  0
 21 22  1  0
 98100  2  0
 45 48  1  0
 31101  1  6
 22 23  2  0
 32102  1  1
 10 49  1  0
 33103  1  6
 23 24  1  0
 12104  1  0
 50 49  1  1
 24106  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C12132

> <Synonyms>
Anemone blue anthocyanin 3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anemone blue anthocyanin 3

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)O)C(=O)O)O[C@H]2Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3c7cc(O)c(O)c(O[C@@H]8
O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)c7)[C@H](OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@@H]1O

> <MMDid>
9003

> <Molecular_Formula>
C64H67O42

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1507.311254

$$$$

  SciTegic01210910582D

 94101  0  0  1  0            999 V2000
    4.5272  -13.5397    0.0000 O   0  0
    5.2417  -13.1272    0.0000 C   0  0
    3.8127  -13.1272    0.0000 C   0  0
    6.4792  -13.8417    0.0000 C   0  0  2  0  0  0
    7.3042  -13.8417    0.0000 C   0  0  1  0  0  0
    7.7167  -13.1272    0.0000 C   0  0  2  0  0  0
    7.3042  -12.4127    0.0000 C   0  0  1  0  0  0
    6.4792  -12.4127    0.0000 O   0  0
    6.0667  -13.1272    0.0000 C   0  0  2  0  0  0
    3.7458  -10.3417    0.0000 C   0  0
    3.7458  -11.1667    0.0000 C   0  0
    4.4620  -11.5792    0.0000 C   0  0
    4.4620   -9.9292    0.0000 C   0  0
    5.1740  -10.3417    0.0000 C   0  0
    5.1705  -11.1667    0.0000 C   0  0
    5.8832  -11.5822    0.0000 C   0  0
    6.5994  -11.1728    0.0000 C   0  0
    6.6030  -10.3478    0.0000 C   0  0
    5.8903   -9.9322    0.0000 O   0  3
    7.3192   -9.9383    0.0000 C   0  0
    8.0297  -10.3558    0.0000 C   0  0
    8.7459   -9.9464    0.0000 C   0  0
    8.7495   -9.1214    0.0000 C   0  0
    8.0368   -8.7058    0.0000 C   0  0
    7.3205   -9.1153    0.0000 C   0  0
    9.4657   -8.7119    0.0000 O   0  0
    9.4586  -10.3619    0.0000 O   0  0
    7.3121  -11.5883    0.0000 O   0  0
    3.8127  -12.3022    0.0000 O   0  0
    3.0983  -13.5397    0.0000 C   0  0
    2.3838  -13.1272    0.0000 C   0  0
    1.6693  -13.5397    0.0000 O   0  0
    2.3838  -12.3022    0.0000 O   0  0
    1.6625  -14.3625    0.0000 C   0  0
    0.9446  -14.7691    0.0000 C   0  0
    2.3735  -14.7809    0.0000 C   0  0
    2.3667  -15.6059    0.0000 O   0  0
    3.0914  -14.3743    0.0000 O   0  0
    0.2336  -14.3507    0.0000 C   0  0
    0.9378  -15.5940    0.0000 O   0  0
    0.2404  -13.5257    0.0000 O   0  0
   -0.4843  -14.7572    0.0000 O   0  0
    3.0316   -9.9288    0.0000 O   0  0
    2.3169  -10.3409    0.0000 C   0  0  2  0  0  0
    1.6060   -9.9297    0.0000 O   0  0
    0.8913  -10.3419    0.0000 C   0  0  1  0  0  0
    0.8909  -11.1669    0.0000 C   0  0  2  0  0  0
    1.6052  -11.5797    0.0000 C   0  0  1  0  0  0
    2.3198  -11.1676    0.0000 C   0  0  1  0  0  0
    3.0350  -11.5790    0.0000 O   0  0
    1.6047  -12.4047    0.0000 O   0  0
    0.1762  -11.5790    0.0000 O   0  0
    0.1771   -9.9290    0.0000 C   0  0
   -0.5376  -10.3411    0.0000 O   0  0
   -1.2519   -9.9282    0.0000 C   0  0
   -1.2514   -9.1032    0.0000 O   0  0
   -1.9665  -10.3404    0.0000 C   0  0
   -1.9670  -11.1654    0.0000 C   0  0
   -2.6817  -11.5775    0.0000 C   0  0
   -3.3926  -11.1644    0.0000 C   0  0
   -4.1073  -11.5765    0.0000 C   0  0
   -4.1077  -12.4015    0.0000 C   0  0
   -3.3935  -12.8144    0.0000 C   0  0
   -2.6788  -12.4023    0.0000 C   0  0
   -4.8224  -12.8137    0.0000 O   0  0
   -4.8216  -11.1637    0.0000 O   0  0
    8.5417  -13.1272    0.0000 O   0  0
    8.9542  -13.8417    0.0000 C   0  0  2  0  0  0
    8.5417  -14.5561    0.0000 O   0  0
    8.9542  -15.2706    0.0000 C   0  0  1  0  0  0
    9.7792  -15.2706    0.0000 C   0  0  2  0  0  0
   10.1917  -14.5561    0.0000 C   0  0  1  0  0  0
    9.7792  -13.8417    0.0000 C   0  0  1  0  0  0
    8.5417  -15.9851    0.0000 C   0  0
    7.7167  -15.9851    0.0000 O   0  0
   10.1917  -15.9851    0.0000 O   0  0
   11.0167  -14.5561    0.0000 O   0  0
   10.1917  -13.1272    0.0000 O   0  0
   11.0167  -13.1272    0.0000 C   0  0
   11.4292  -13.8417    0.0000 C   0  0
   11.0083  -12.3000    0.0000 O   0  0
   12.2542  -13.8417    0.0000 C   0  0
   12.6667  -14.5561    0.0000 C   0  0
   12.2513  -15.2664    0.0000 C   0  0
   12.6638  -15.9809    0.0000 C   0  0
   13.4888  -15.9809    0.0000 C   0  0
   13.9013  -15.2664    0.0000 C   0  0
   13.4888  -14.5520    0.0000 C   0  0
   13.9013  -16.6954    0.0000 O   0  0
   12.2513  -16.6954    0.0000 O   0  0
    6.0667  -14.5561    0.0000 O   0  0
    4.4640  -12.4042    0.0000 O   0  0
    7.7167  -14.5561    0.0000 O   0  0
    8.0403   -7.8808    0.0000 O   0  0
 24 25  2  0
 25 20  1  0
 14 13  2  0
 23 26  1  0
 13 10  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 22 27  1  0
 49 50  1  6
  5  6  1  0
 48 51  1  1
 47 52  1  6
  6  7  1  0
 46 53  1  1
  7  8  1  0
 53 54  1  0
  8  9  1  0
 54 55  1  0
  9  4  1  0
 55 56  2  0
  1  2  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 14 15  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 17 28  1  0
 62 65  1  0
  7 28  1  1
 61 66  1  0
  9  2  1  1
  6 67  1  6
 15 16  1  0
 68 67  1  1
  3 29  2  0
 16 17  2  0
  3 30  1  0
 17 18  1  0
 30 31  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 68  1  0
 18 19  2  0
 70 74  1  1
 31 32  1  0
 74 75  1  0
 19 14  1  0
 71 76  1  6
 31 33  2  0
 72 77  1  1
 73 78  1  6
 32 34  1  0
 78 79  1  0
 18 20  1  0
 79 80  1  0
 34 35  1  0
 79 81  2  0
  1  3  1  0
 80 82  2  0
 34 36  1  0
 82 83  1  0
  4  5  1  0
 36 37  1  0
 10 11  2  0
 36 38  2  0
 11 12  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 83  1  0
 35 39  1  0
 86 89  1  0
 12 15  2  0
 85 90  1  0
  5 93  1  1
 35 40  1  0
  4 91  1  1
 20 21  2  0
 39 41  2  0
 21 22  1  0
 39 42  1  0
 22 23  2  0
 10 43  1  0
 23 24  1  0
 12 92  1  0
 44 43  1  1
 24 94  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
C12133

> <Synonyms>
Anemone blue anthocyanin 4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anemone blue anthocyanin 4

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)O)C(=O)O)O[C@H]2Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3c7cc(O)c(O)c(O)c7)[C@
H](OC(=O)\C=C\c8ccc(O)c(O)c8)[C@@H](O)[C@@H]1O

> <MMDid>
9004

> <Molecular_Formula>
C58H59O36

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1331.279164

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    3.9906  -11.8863    0.0000 C   0  0
    3.9941  -11.0553    0.0000 C   0  0
    4.7079  -12.3001    0.0000 C   0  0
    3.2768  -12.2967    0.0000 C   0  0
    4.7148  -10.6415    0.0000 O   0  0
    3.2768  -10.6380    0.0000 C   0  0
    5.4217  -11.8898    0.0000 C   0  0
    4.7044  -13.1311    0.0000 O   0  0
    2.5561  -11.8863    0.0000 C   0  0
    5.4251  -11.0622    0.0000 C   0  0
    2.5561  -11.0553    0.0000 C   0  0
    6.1389  -12.3070    0.0000 C   0  0
    1.8389  -10.6380    0.0000 O   0  0
    6.1320  -13.1346    0.0000 C   0  0
    6.8561  -11.8967    0.0000 C   0  0
    6.8493  -13.5553    0.0000 C   0  0
    7.5734  -12.3105    0.0000 C   0  0
    7.5699  -13.1415    0.0000 C   0  0
    8.2872  -13.5622    0.0000 O   0  0
    5.4145  -13.5417    0.0000 O   0  0
    3.2785  -13.1217    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7 10  2  0
  9 11  1  0
 17 18  1  0
 14 20  1  0
  1  2  2  0
  4 21  1  0
M  END
> <Source_Id>
C12134
CPD-6641

> <Synonyms>
2'-Hydroxygenistein
 2',4',5,7-Tetrahydroxyisoflavone
2'-hydroxygenistein

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxygenistein

> <Canonical_Smiles>
Oc1ccc(C2=COc3cc(O)cc(O)c3C2=O)c(O)c1

> <MMDid>
9005

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
    3.9906  -11.8863    0.0000 C   0  0
    3.9941  -11.0553    0.0000 C   0  0
    4.7079  -12.3001    0.0000 C   0  0
    3.2768  -12.2967    0.0000 C   0  0
    4.7148  -10.6415    0.0000 O   0  0
    3.2768  -10.6380    0.0000 C   0  0
    5.4217  -11.8898    0.0000 C   0  0
    4.7044  -13.1311    0.0000 O   0  0
    2.5561  -11.8863    0.0000 C   0  0
    5.4251  -11.0622    0.0000 C   0  0
    2.5561  -11.0553    0.0000 C   0  0
    6.1389  -12.3070    0.0000 C   0  0
    1.8389  -10.6380    0.0000 O   0  0
    6.1320  -13.1346    0.0000 C   0  0
    6.8561  -11.8967    0.0000 C   0  0
    6.8493  -13.5553    0.0000 C   0  0
    7.5734  -12.3105    0.0000 C   0  0
    7.5699  -13.1415    0.0000 C   0  0
    8.2872  -13.5622    0.0000 O   0  0
    5.4145  -13.5417    0.0000 O   0  0
    3.2785  -13.1217    0.0000 O   0  0
    9.0045  -13.1546    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7 10  2  0
  9 11  1  0
 17 18  1  0
 14 20  1  0
  1  2  2  0
  4 21  1  0
  1  3  1  0
 19 22  1  0
M  END
> <Source_Id>
C12135

> <Synonyms>
2'-Hydroxybiochanin A
 Dehydroferreirin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxybiochanin A

> <Canonical_Smiles>
COc1ccc(C2=COc3cc(O)cc(O)c3C2=O)c(O)c1

> <MMDid>
9006

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
    5.8152  -10.9042    0.0000 C   0  0  1  0  0  0
    6.5359  -10.4904    0.0000 C   0  0
    5.0980  -10.4835    0.0000 O   0  0
    5.8117  -11.7318    0.0000 C   0  0  1  0  0  0
    6.5359   -9.6628    0.0000 C   0  0
    7.2531  -10.9111    0.0000 C   0  0
    4.3773  -10.8973    0.0000 C   0  0
    5.0911  -12.1421    0.0000 C   0  0
    6.5255  -12.1490    0.0000 O   0  0
    7.2566   -9.2490    0.0000 C   0  0
    7.9738  -10.4973    0.0000 C   0  0
    4.3738  -11.7283    0.0000 C   0  0
    3.6635  -10.4801    0.0000 C   0  0
    7.9738   -9.6663    0.0000 C   0  0
    3.6635  -12.1387    0.0000 C   0  0
    2.9462  -10.8973    0.0000 C   0  0
    8.6911   -9.2559    0.0000 O   0  0
    2.9462  -11.7283    0.0000 C   0  0
    3.6635  -12.9663    0.0000 O   0  0
    2.2290  -10.4870    0.0000 O   0  0
    7.2590   -8.4240    0.0000 O   0  0
    8.6878  -10.9106    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
  8 12  1  0
 11 14  2  0
 16 18  2  0
 10 21  1  0
  1  2  1  6
 11 22  1  0
M  END
> <Source_Id>
C12136
LMPK12020004

> <Synonyms>
(-)-Epigallocatechin
LMPK12020004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(-)-Epigallocatechin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3

> <MMDid>
9007

> <Molecular_Formula>
C15H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.073955

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    6.5135   -0.7721    0.0000 C   0  0
    6.5100   -1.5997    0.0000 C   0  0
    7.2342   -0.3583    0.0000 C   0  0
    5.7997   -0.3514    0.0000 O   0  3
    7.1617   -1.9755    0.0000 O   0  0
    5.7928   -2.0100    0.0000 C   0  0
    7.9514   -0.7755    0.0000 C   0  0
    7.2342    0.4727    0.0000 C   0  0
    5.0790   -0.7652    0.0000 C   0  0
    7.9376   -2.4307    0.0000 C   0  0  2  0  0  0
    5.0755   -1.5928    0.0000 C   0  0
    8.6721   -0.3617    0.0000 C   0  0
    7.9549    0.8865    0.0000 C   0  0
    4.3617   -0.3480    0.0000 C   0  0
    7.9376   -3.2548    0.0000 O   0  0
    8.6549   -2.0169    0.0000 C   0  0  1  0  0  0
    4.3617   -2.0066    0.0000 C   0  0
    8.6755    0.4693    0.0000 C   0  0
    3.6445   -0.7652    0.0000 C   0  0
    8.6549   -3.6686    0.0000 C   0  0  1  0  0  0
    9.3652   -2.4307    0.0000 C   0  0  2  0  0  0
    8.6549   -1.1928    0.0000 O   0  0
    3.6445   -1.5928    0.0000 C   0  0
    4.3617   -2.8307    0.0000 O   0  0
    9.3893    0.8796    0.0000 O   0  0
    2.9307   -0.3549    0.0000 O   0  0
    9.3652   -3.2548    0.0000 C   0  0  2  0  0  0
    8.6549   -4.4928    0.0000 C   0  0
   10.0824   -2.0169    0.0000 O   0  0
   10.0824   -3.6652    0.0000 O   0  0
    7.9411   -4.9066    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12137

> <Synonyms>
Pelargonidin 3-O-glucoside
 Pelargonidin 3-glucoside
 Pelargonidin 3-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9008

> <Molecular_Formula>
C21H21O10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
433.114024

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    2.2552  -17.8804    0.0000 C   0  0
    2.2517  -18.7080    0.0000 C   0  0
    2.9759  -17.4666    0.0000 C   0  0
    1.5414  -17.4597    0.0000 O   0  3
    2.9034  -19.0838    0.0000 O   0  0
    1.5345  -19.1183    0.0000 C   0  0
    3.6931  -17.8838    0.0000 C   0  0
    2.9759  -16.6356    0.0000 C   0  0
    0.8207  -17.8735    0.0000 C   0  0
    3.6793  -19.5390    0.0000 C   0  0  2  0  0  0
    0.8172  -18.7011    0.0000 C   0  0
    4.4138  -17.4700    0.0000 C   0  0
    3.6966  -16.2218    0.0000 C   0  0
    0.1034  -17.4563    0.0000 C   0  0
    3.6793  -20.3631    0.0000 O   0  0
    4.3966  -19.1252    0.0000 C   0  0  1  0  0  0
    0.1034  -19.1149    0.0000 C   0  0
    4.4172  -16.6390    0.0000 C   0  0
   -0.6138  -17.8735    0.0000 C   0  0
    4.3966  -20.7769    0.0000 C   0  0  1  0  0  0
    5.1069  -19.5390    0.0000 C   0  0  2  0  0  0
    4.3966  -18.3011    0.0000 O   0  0
   -0.6138  -18.7011    0.0000 C   0  0
    0.1034  -19.9390    0.0000 O   0  0
    5.1310  -16.2287    0.0000 O   0  0
   -1.3276  -17.4632    0.0000 O   0  0
    5.1069  -20.3631    0.0000 C   0  0  2  0  0  0
    4.3966  -21.6011    0.0000 C   0  0
    5.8241  -19.1252    0.0000 O   0  0
    5.8241  -20.7735    0.0000 O   0  0
    3.6828  -22.0149    0.0000 O   0  0
    3.6981  -15.3968    0.0000 O   0  0
    5.1269  -17.8848    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
 13 32  1  0
  1  2  1  0
 12 33  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12138

> <Synonyms>
Delphinidin 3-O-glucoside
 Mirtillin
 Delphinidin 3-glucoside
 Delphinidin 3-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9009

> <Molecular_Formula>
C21H21O12

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
465.103854

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
    5.4742  -12.6671    0.0000 O   0  0
    6.2501  -13.1223    0.0000 C   0  0  2  0  0  0
    6.2501  -13.9464    0.0000 O   0  0
    6.9674  -12.7085    0.0000 C   0  0  1  0  0  0
    6.9674  -14.3602    0.0000 C   0  0  1  0  0  0
    7.6777  -13.1223    0.0000 C   0  0  2  0  0  0
    6.9674  -11.8844    0.0000 O   0  0
    7.6777  -13.9464    0.0000 C   0  0  2  0  0  0
    6.9674  -15.1844    0.0000 C   0  0
    8.3949  -12.7085    0.0000 O   0  0
    8.3949  -14.3568    0.0000 O   0  0
    6.2536  -15.5982    0.0000 O   0  0
    5.4790  -11.0049    0.0000 C   0  0
    4.7583  -11.4117    0.0000 C   0  0
    6.1928  -11.4221    0.0000 C   0  0
    5.4790  -10.1773    0.0000 C   0  0
    4.0411  -10.9980    0.0000 O   0  3
    4.7549  -12.2428    0.0000 C   0  0
    6.9135  -11.0117    0.0000 C   0  0
    6.1997   -9.7635    0.0000 C   0  0
    3.3204  -11.4083    0.0000 C   0  0
    4.0342  -12.6566    0.0000 C   0  0
    6.9169  -10.1842    0.0000 C   0  0
    7.6273  -11.4290    0.0000 O   0  0
    6.2031   -8.9324    0.0000 O   0  0
    3.3169  -12.2359    0.0000 C   0  0
    2.6031  -10.9945    0.0000 C   0  0
    7.6342   -9.7704    0.0000 O   0  0
    8.3445  -11.0186    0.0000 C   0  0
    2.6031  -12.6531    0.0000 C   0  0
    1.8893  -11.4083    0.0000 C   0  0
    1.8893  -12.2359    0.0000 C   0  0
    2.6066  -13.4807    0.0000 O   0  0
    1.1686  -10.9945    0.0000 O   0  0
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 18  1  1  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  2  0
 30 32  2  0
 30 33  1  0
 31 34  1  0
 20 23  1  0
 22 26  1  0
 31 32  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C12139

> <Synonyms>
Petunidin 3-O-glucoside
 Petunidin 3-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Petunidin 3-O-glucoside

> <Canonical_Smiles>
COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
9010

> <Molecular_Formula>
C22H23O12

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
479.119504

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
    5.7703  -13.7166    0.0000 O   0  0
    6.5462  -14.1718    0.0000 C   0  0  2  0  0  0
    6.5462  -14.9959    0.0000 O   0  0
    7.2635  -13.7580    0.0000 C   0  0  1  0  0  0
    7.2635  -15.4097    0.0000 C   0  0  1  0  0  0
    7.9738  -14.1718    0.0000 C   0  0  2  0  0  0
    7.2635  -12.9339    0.0000 O   0  0
    7.9738  -14.9959    0.0000 C   0  0  2  0  0  0
    7.2635  -16.2339    0.0000 C   0  0
    8.6910  -13.7580    0.0000 O   0  0
    8.6910  -15.4063    0.0000 O   0  0
    6.5497  -16.6477    0.0000 O   0  0
    5.7814  -12.0603    0.0000 C   0  0
    5.0607  -12.4707    0.0000 C   0  0
    6.4951  -12.4776    0.0000 C   0  0
    5.7814  -11.2362    0.0000 C   0  0
    4.3434  -12.0569    0.0000 O   0  3
    5.0572  -13.3017    0.0000 C   0  0
    7.2158  -12.0707    0.0000 C   0  0
    6.5020  -10.8224    0.0000 C   0  0
    3.6227  -12.4638    0.0000 C   0  0
    4.3365  -13.7155    0.0000 C   0  0
    7.2193  -11.2397    0.0000 C   0  0
    7.9296  -12.4845    0.0000 O   0  0
    6.5055   -9.9914    0.0000 O   0  0
    3.6193  -13.2948    0.0000 C   0  0
    2.9089  -12.0534    0.0000 C   0  0
    7.9365  -10.8259    0.0000 O   0  0
    8.6503  -12.0776    0.0000 C   0  0
    5.7883   -9.5776    0.0000 C   0  0
    2.9089  -13.7121    0.0000 C   0  0
    2.1917  -12.4638    0.0000 C   0  0
    2.1917  -13.2948    0.0000 C   0  0
    2.9089  -14.5397    0.0000 O   0  0
    1.4710  -12.0534    0.0000 O   0  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  2  0
 31 33  2  0
 31 34  1  0
 32 35  1  0
 20 23  1  0
 22 26  1  0
 32 33  1  0
 18  1  1  0
M  CHG  1  17   1
M  END
> <Source_Id>
C12140

> <Synonyms>
Malvidin 3-O-glucoside
 Enin
 Malvidin-3-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malvidin 3-O-glucoside

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
9011

> <Molecular_Formula>
C23H25O12

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
493.135154

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    1.9307   -2.7906    0.0000 O   0  0
    2.7066   -3.2458    0.0000 C   0  0  2  0  0  0
    2.7066   -4.0699    0.0000 O   0  0
    3.4239   -2.8320    0.0000 C   0  0  1  0  0  0
    3.4239   -4.4837    0.0000 C   0  0  1  0  0  0
    4.1342   -3.2458    0.0000 C   0  0  2  0  0  0
    3.4239   -2.0079    0.0000 O   0  0
    4.1342   -4.0699    0.0000 C   0  0  2  0  0  0
    3.4239   -5.3079    0.0000 C   0  0
    4.8514   -2.8320    0.0000 O   0  0
    4.8514   -4.4803    0.0000 O   0  0
    2.7101   -5.7217    0.0000 O   0  0
    1.2238   -1.5458    0.0000 C   0  0
    1.9445   -1.1320    0.0000 C   0  0
    0.5066   -1.1286    0.0000 O   0  3
    1.2204   -2.3768    0.0000 C   0  0
    2.6583   -1.5527    0.0000 C   0  0
    1.9445   -0.3044    0.0000 C   0  0
   -0.2141   -1.5389    0.0000 C   0  0
    0.4997   -2.7837    0.0000 C   0  0
    3.3790   -1.1389    0.0000 C   0  0
    2.6652    0.1094    0.0000 C   0  0
   -0.2176   -2.3699    0.0000 C   0  0
   -0.9314   -1.1251    0.0000 C   0  0
    3.3824   -0.3079    0.0000 C   0  0
    4.0928   -1.5527    0.0000 O   0  0
   -0.9314   -2.7837    0.0000 C   0  0
   -1.6451   -1.5389    0.0000 C   0  0
    4.0962    0.1025    0.0000 O   0  0
    4.8100   -1.1424    0.0000 C   0  0
   -1.6451   -2.3699    0.0000 C   0  0
   -0.9279   -3.6079    0.0000 O   0  0
   -2.3624   -1.1286    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 16  1  1  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
 21 25  2  0
 21 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 27 31  2  0
 27 32  1  0
 28 33  1  0
 20 23  1  0
 22 25  1  0
 28 31  1  0
M  CHG  1  15   1
M  END
> <Source_Id>
C12141

> <Synonyms>
Peonidin 3-O-glucoside
 Peonidin-3-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peonidin 3-O-glucoside

> <Canonical_Smiles>
COc1cc(ccc1O)c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
9012

> <Molecular_Formula>
C22H23O11

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
463.124589

$$$$

  SciTegic01210910582D

 15 16  0  0  1  0            999 V2000
    2.4806   -3.1824    0.0000 C   0  0  1  0  0  0
    2.6909   -3.9790    0.0000 C   0  0
    3.1668   -2.7342    0.0000 C   0  0
    1.7668   -3.5962    0.0000 C   0  0  1  0  0  0
    2.4806   -2.3514    0.0000 C   0  0
    3.5151   -4.0204    0.0000 C   0  0  2  0  0  0
    3.8082   -3.2514    0.0000 C   0  0
    1.0461   -3.1790    0.0000 C   0  0
    1.7668   -4.4238    0.0000 C   0  0
    1.7668   -1.9376    0.0000 C   0  0
    3.1978   -1.9411    0.0000 C   0  0
    3.9634   -4.7169    0.0000 C   0  0
    1.0461   -2.3514    0.0000 C   0  0
    4.7909   -4.6755    0.0000 C   0  0
    3.5875   -5.4549    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  6 12  1  6
  8 13  1  0
 12 14  2  0
 12 15  1  0
  6  7  1  0
 10 13  1  0
M  END
> <Source_Id>
C12142

> <Synonyms>
Vetispiradiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vetispiradiene

> <Canonical_Smiles>
C[C@@H]1CCC=C(C)[C@]12CC[C@@H](C2)C(=C)C

> <MMDid>
9013

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   -0.2417   -7.8833    0.0000 C   0  0
   -0.2417   -8.7083    0.0000 C   0  0
    0.4745   -9.1208    0.0000 C   0  0
    0.4745   -7.4708    0.0000 C   0  0
    1.1865   -7.8833    0.0000 C   0  0
    1.1830   -8.7083    0.0000 C   0  0
    1.8957   -9.1239    0.0000 N   0  0
    1.9028   -7.4739    0.0000 C   0  0
    2.6155   -7.8894    0.0000 C   0  0
    2.6080   -8.7123    0.0000 C   0  0
    3.3169   -9.1301    0.0000 C   0  0
    4.0332   -8.7252    0.0000 C   0  0
    4.0407   -7.9023    0.0000 C   0  0
    3.3318   -7.4845    0.0000 C   0  0
    1.9063   -6.6489    0.0000 O   0  0
   -0.9559   -7.4705    0.0000 N   0  0
  7 10  1  0
  9  8  1  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  8 15  2  0
  6  7  1  0
  1 16  1  0
M  END
> <Source_Id>
C12143

> <Synonyms>
2-Aminoacridone
 AMAC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminoacridone

> <Canonical_Smiles>
Nc1ccc2Nc3ccccc3C(=O)c2c1

> <MMDid>
9014

> <Molecular_Formula>
C13H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.079313

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
    0.0384  -11.9039    0.0000 C   0  0  1  0  0  0
    0.7655  -12.3074    0.0000 C   0  0  1  0  0  0
    0.0315  -11.0760    0.0000 N   0  0
   -0.6750  -12.3247    0.0000 C   0  0
    1.4781  -11.8901    0.0000 C   0  0  1  0  0  0
    0.7724  -13.1388    0.0000 O   0  0
   -1.3911  -11.9177    0.0000 O   0  0
    2.1984  -12.2936    0.0000 C   0  0
    2.9152  -11.8763    0.0000 C   0  0
    3.6389  -12.2799    0.0000 C   0  0
    4.3516  -11.8625    0.0000 C   0  0
    5.0719  -12.2661    0.0000 C   0  0
    5.7921  -11.8487    0.0000 C   0  0
    6.5082  -12.2482    0.0000 C   0  0
    7.2250  -11.8273    0.0000 C   0  0
    7.9487  -12.2344    0.0000 C   0  0
    8.6655  -11.8135    0.0000 C   0  0
    9.3850  -12.2206    0.0000 C   0  0
   10.0984  -11.7997    0.0000 C   0  0
   10.8255  -12.2068    0.0000 C   0  0
   11.5348  -11.7859    0.0000 C   0  0
    1.4702  -11.0651    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  4  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  1  6
M  END
> <Source_Id>
C12144
HMDB04610
LMSP01030001

> <Synonyms>
Phytosphingosine
 4-D-Hydroxysphinganine
Phytosphingosine
LMSP01030001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO

> <MMDid>
9015

> <Molecular_Formula>
C18H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.292994

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
    4.4120  -12.3186    0.0000 C   0  0  1  0  0  0
    5.1464  -11.9290    0.0000 C   0  0  1  0  0  0
    3.7223  -11.8807    0.0000 C   0  0
    4.3809  -13.1428    0.0000 N   0  0
    5.8464  -12.3738    0.0000 C   0  0
    5.1775  -11.1049    0.0000 O   0  0
    2.9878  -12.2669    0.0000 O   0  0
    3.7602  -11.0566    0.0000 O   0  0
    5.1708  -10.2792    0.0000 P   0  0
    5.9958  -10.2792    0.0000 O   0  0
    4.3458  -10.2750    0.0000 O   0  0
    5.1667   -9.4542    0.0000 O   0  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  6  9  1  0
  1  2  1  0
  9 10  1  0
  1  3  1  0
  9 11  1  0
  1  4  1  6
  9 12  2  0
M  END
> <Source_Id>
C12147
HMDB11185

> <Synonyms>
L-Threonine O-3-phosphate
 L-Threonine phosphate
O-Phosphothreonine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Threonine O-3-phosphate

> <Canonical_Smiles>
C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O

> <MMDid>
9016

> <Molecular_Formula>
C4H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.024576

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
    2.3875   -4.5833    0.0000 C   0  0
    2.3833   -3.7541    0.0000 C   0  0
    3.0999   -3.3380    0.0000 O   0  0
    3.8206   -3.7469    0.0000 C   0  0
    3.8247   -4.5761    0.0000 C   0  0
    3.1083   -4.9964    0.0000 C   0  0
    0.9583   -4.5833    0.0000 C   0  0
    0.9583   -3.7541    0.0000 C   0  0
    1.6787   -3.3416    0.0000 C   0  0
    1.6787   -5.0000    0.0000 C   0  0
    3.1124   -5.8255    0.0000 O   0  0
    4.5455   -4.9892    0.0000 C   0  0
    4.5333   -3.3375    0.0000 C   0  0
    5.2500   -3.7458    0.0000 C   0  0
    5.9666   -3.3333    0.0000 C   0  0  1  0  0  0
    6.6833   -3.7416    0.0000 C   0  0  1  0  0  0
    7.4000   -3.3291    0.0000 C   0  0  1  0  0  0
    8.1125   -3.7375    0.0000 C   0  0  2  0  0  0
    8.8291   -3.3250    0.0000 C   0  0
    9.5458   -3.7333    0.0000 C   0  0
   10.2625   -3.3208    0.0000 C   0  0
   10.9791   -3.7291    0.0000 C   0  0
   11.6958   -3.3166    0.0000 C   0  0
   12.4125   -3.7250    0.0000 C   0  0
   13.1250   -3.3125    0.0000 C   0  0
    5.9648   -2.5042    0.0000 C   0  0
    7.3982   -2.5000    0.0000 C   0  0
    8.1143   -4.5667    0.0000 O   0  0
    6.6851   -4.5708    0.0000 O   0  0
    7.4047   -4.9860    0.0000 C   0  0
    8.8291   -4.9875    0.0000 C   0  0
   11.6940   -2.4875    0.0000 C   0  0
    1.6805   -5.8291    0.0000 O   0  0
    1.6816   -2.5125    0.0000 O   0  0
    0.2399   -3.3413    0.0000 O   0  0
   -0.4789   -3.7534    0.0000 C   0  0
    0.9628   -6.2432    0.0000 C   0  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  2  1  0
 19 20  2  0
  1 10  1  0
 20 21  1  0
 10  7  2  0
 21 22  2  0
  4  5  2  0
 22 23  1  0
  6 11  2  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
  5 12  1  0
 15 26  1  6
  6  1  1  0
 17 27  1  6
  4 13  1  0
 18 28  1  6
 16 29  1  1
 13 14  1  0
 29 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  1  0
 23 32  1  0
  2  3  1  0
 10 33  1  0
 15 16  1  0
  9 34  1  0
  3  4  1  0
  8 35  1  0
 16 17  1  0
 35 36  1  0
  7  8  1  0
 33 37  1  0
M  END
> <Source_Id>
C12148

> <Synonyms>
Stigmatellin A
 Stigmatellin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stigmatellin A

> <Canonical_Smiles>
CO[C@@H](\C=C\C=C\C(=C\C)\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1

> <MMDid>
9017

> <Molecular_Formula>
C30H42O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.293055

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
    6.3167   -7.6333    0.0000 C   0  0
    6.3125   -6.8042    0.0000 C   0  0
    7.0290   -6.3881    0.0000 O   0  0
    7.7498   -6.7970    0.0000 C   0  0
    7.7539   -7.6261    0.0000 C   0  0
    7.0374   -8.0464    0.0000 C   0  0
    4.8833   -7.6333    0.0000 C   0  0
    4.8833   -6.8042    0.0000 C   0  0
    5.6037   -6.3917    0.0000 C   0  0
    5.6037   -8.0500    0.0000 C   0  0
    7.0415   -8.8756    0.0000 O   0  0
    8.4747   -8.0392    0.0000 C   0  0
    8.4625   -6.3875    0.0000 C   0  0
    9.1750   -6.7959    0.0000 C   0  0
    9.8916   -6.3834    0.0000 C   0  0  1  0  0  0
   10.6083   -6.7917    0.0000 C   0  0  1  0  0  0
   11.3250   -6.3792    0.0000 C   0  0  1  0  0  0
   12.0416   -6.7875    0.0000 C   0  0  2  0  0  0
   12.7583   -6.3750    0.0000 C   0  0
   13.4750   -6.7834    0.0000 C   0  0
   14.1875   -6.3709    0.0000 C   0  0
   14.9041   -6.7792    0.0000 C   0  0
   15.6208   -6.3667    0.0000 C   0  0
   16.3375   -6.7750    0.0000 C   0  0
   17.0541   -6.3625    0.0000 C   0  0
    9.8898   -5.5542    0.0000 C   0  0
   11.3232   -5.5500    0.0000 C   0  0
   12.0434   -7.6166    0.0000 O   0  0
   10.6101   -7.6208    0.0000 O   0  0
   11.3297   -8.0359    0.0000 C   0  0
   12.7583   -8.0375    0.0000 C   0  0
   15.6190   -5.5375    0.0000 C   0  0
    5.6055   -8.8792    0.0000 O   0  0
    4.1649   -6.3913    0.0000 O   0  0
  3  4  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  2  1  0
 19 20  2  0
  1 10  1  0
 20 21  1  0
 10  7  2  0
 21 22  2  0
  4  5  2  0
 22 23  1  0
  6 11  2  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
  5 12  1  0
 15 26  1  6
  6  1  1  0
 17 27  1  6
  4 13  1  0
 18 28  1  6
 16 29  1  1
 13 14  1  0
 29 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  1  0
 23 32  1  0
  2  3  1  0
 10 33  1  0
 15 16  1  0
  8 34  1  0
M  END
> <Source_Id>
C12149

> <Synonyms>
Stigmatellin X

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stigmatellin X

> <Canonical_Smiles>
CO[C@@H](\C=C\C=C\C(=C\C)\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(O)cc(O)cc2O1

> <MMDid>
9018

> <Molecular_Formula>
C28H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.26684

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
    4.6666   -9.0917    0.0000 C   0  0
    4.6625   -8.2625    0.0000 C   0  0
    5.3791   -7.8464    0.0000 O   0  0
    6.0998   -8.2552    0.0000 C   0  0
    6.1040   -9.0844    0.0000 C   0  0
    5.3874   -9.5048    0.0000 C   0  0
    3.2333   -9.0917    0.0000 C   0  0
    3.2333   -8.2625    0.0000 C   0  0
    3.9537   -7.8500    0.0000 C   0  0
    3.9537   -9.5084    0.0000 C   0  0
    5.3916  -10.3338    0.0000 O   0  0
    6.8246   -9.4975    0.0000 C   0  0
    6.8125   -7.8458    0.0000 C   0  0
    7.5250   -8.2541    0.0000 C   0  0
    8.2417   -7.8416    0.0000 C   0  0  1  0  0  0
    8.9584   -8.2500    0.0000 C   0  0  1  0  0  0
    9.6750   -7.8375    0.0000 C   0  0  1  0  0  0
   10.3917   -8.2458    0.0000 C   0  0  2  0  0  0
   11.1084   -7.8333    0.0000 C   0  0
   11.8250   -8.2416    0.0000 C   0  0
   12.5417   -7.8291    0.0000 C   0  0
   13.2542   -8.2375    0.0000 C   0  0
   13.9709   -7.8250    0.0000 C   0  0
   14.6875   -8.2333    0.0000 C   0  0
   15.4042   -7.8208    0.0000 C   0  0
    8.2399   -7.0125    0.0000 C   0  0
    9.6732   -7.0084    0.0000 C   0  0
   10.3935   -9.0750    0.0000 O   0  0
    8.9602   -9.0792    0.0000 O   0  0
    9.6797   -9.4943    0.0000 C   0  0
   11.1084   -9.4959    0.0000 C   0  0
   13.9691   -6.9959    0.0000 C   0  0
    3.9556  -10.3375    0.0000 O   0  0
    2.5149   -7.8496    0.0000 O   0  0
    3.2378  -10.7516    0.0000 C   0  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  2  1  0
 19 20  2  0
  1 10  1  0
 20 21  1  0
 10  7  2  0
 21 22  2  0
  4  5  2  0
 22 23  1  0
  6 11  2  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
  5 12  1  0
 15 26  1  6
  6  1  1  0
 17 27  1  6
  4 13  1  0
 18 28  1  6
 16 29  1  1
 13 14  1  0
 29 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  1  0
 23 32  1  0
  2  3  1  0
 10 33  1  0
 15 16  1  0
  8 34  1  0
  3  4  1  0
 33 35  1  0
M  END
> <Source_Id>
C12150

> <Synonyms>
Stigmatellin Y

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stigmatellin Y

> <Canonical_Smiles>
CO[C@@H](\C=C\C=C\C(=C\C)\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(O)cc2O1

> <MMDid>
9019

> <Molecular_Formula>
C29H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.28249

$$$$

  SciTegic01210910582D

 53 53  0  0  1  0            999 V2000
   11.3750  -15.5375    0.0000 C   0  0  2  0  0  0
   11.3709  -16.3667    0.0000 O   0  0
   12.0875  -16.7828    0.0000 C   0  0
   12.8081  -16.3739    0.0000 C   0  0
   12.8123  -15.5447    0.0000 C   0  0
   12.0958  -15.1244    0.0000 C   0  0  1  0  0  0
    9.2459  -12.6333    0.0000 C   0  0  2  0  0  0
    8.5292  -13.0458    0.0000 C   0  0
    8.5245  -13.8748    0.0000 O   0  0
    9.2365  -14.2913    0.0000 C   0  0
    9.9573  -13.8830    0.0000 O   0  0
    9.9620  -13.0540    0.0000 C   0  0  2  0  0  0
    9.2245  -15.1123    0.0000 C   0  0
    9.9407  -15.5329    0.0000 C   0  0
   10.6614  -15.1204    0.0000 C   0  0
   10.6661  -14.2915    0.0000 C   0  0
   11.3875  -13.8833    0.0000 C   0  0
   12.1037  -14.2998    0.0000 C   0  0
   10.6792  -12.6374    0.0000 C   0  0
   11.3953  -13.0581    0.0000 C   0  0
    9.2500  -11.8042    0.0000 C   0  0
   10.6873  -11.8114    0.0000 C   0  0
    9.9708  -11.3953    0.0000 C   0  0
   13.5209  -16.7792    0.0000 C   0  0
   14.2334  -16.3667    0.0000 C   0  0
   14.9501  -16.7750    0.0000 C   0  0
   15.6667  -16.3625    0.0000 C   0  0
   16.3834  -16.7708    0.0000 C   0  0
   17.1001  -16.3583    0.0000 C   0  0
   17.8167  -16.7667    0.0000 C   0  0
   18.5334  -16.3542    0.0000 C   0  0
   19.2501  -16.7625    0.0000 C   0  0
   19.9626  -16.3500    0.0000 C   0  0  1  0  0  0
   20.6792  -16.7583    0.0000 C   0  0  2  0  0  0
   21.3959  -16.3458    0.0000 C   0  0
   22.1126  -16.7542    0.0000 C   0  0  2  0  0  0
   22.8292  -16.3417    0.0000 C   0  0
   11.4000  -11.3958    0.0000 C   0  0  2  0  0  0
   12.1167  -11.8042    0.0000 C   0  0  1  0  0  0
   12.8333  -11.3917    0.0000 C   0  0
   13.5500  -11.8000    0.0000 C   0  0  1  0  0  0
   14.2667  -11.3875    0.0000 C   0  0
    9.9750  -10.5661    0.0000 C   0  0
   11.3959  -10.5666    0.0000 C   0  0
   12.1126  -12.6333    0.0000 O   0  0
   13.5518  -12.6291    0.0000 O   0  0
   12.0833  -17.6119    0.0000 O   0  0
   14.2316  -15.5375    0.0000 C   0  0
   15.6649  -15.5333    0.0000 C   0  0
   18.5316  -15.5250    0.0000 C   0  0
   20.6810  -17.5874    0.0000 O   0  0
   22.1144  -17.5833    0.0000 O   0  0
   19.9816  -15.4916    0.0000 O   0  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 29 30  2  0
  6  5  1  6
 30 31  1  0
  6  1  1  0
 31 32  2  0
 17 16  1  0
 32 33  1  0
 15  1  1  0
 33 34  1  0
  6 18  1  0
 34 35  1  0
 18 17  1  0
 35 36  1  0
  7  8  1  1
 36 37  1  0
  9 10  2  0
 22 38  1  0
 12 19  1  1
 38 39  1  0
 17 20  2  0
 39 40  1  0
 20 19  1  0
 40 41  1  0
 10 11  1  0
 41 42  1  0
 11 12  1  0
 23 43  1  0
 12  7  1  0
 38 44  1  1
 21  7  1  0
 39 45  1  1
 22 23  2  0
 41 46  1  1
 23 21  1  0
  3 47  2  0
 25 48  1  0
  4 24  2  0
 27 49  1  0
  1  2  1  1
 31 50  1  0
 24 25  1  0
 34 51  1  6
  2  3  1  0
 36 52  1  6
 25 26  2  0
  3  4  1  0
 33 53  1  6
M  END
> <Source_Id>
C12151

> <Synonyms>
Mycolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycolactone

> <Canonical_Smiles>
C[C@H](O)C[C@H](O)[C@@H](O)\C=C(/C)\C=C\C=C(/C)\C=C(/C)\C=C\C(=O)O[C@H]1CCCC(=O)O[C@H](C\C=C(/C)\C[C@@H]1C)[C@@H](C)C\C(=C\[C@@H](C)[C@H](O)C[C@@H](C)O)\C

> <MMDid>
9020

> <Molecular_Formula>
C44H70O9

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.501985

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
    6.5838   -8.5446    0.0000 C   0  0  2  0  0  0
    7.2606   -8.9405    0.0000 C   0  0  1  0  0  0
    5.9098   -8.9405    0.0000 O   0  0
    6.5838   -7.7671    0.0000 C   0  0  2  0  0  0
    7.9448   -8.5446    0.0000 C   0  0  2  0  0  0
    7.2606   -9.7222    0.0000 N   0  0
    5.2365   -9.3296    0.0000 C   0  0  1  0  0  0
    7.2606   -7.3780    0.0000 O   0  0
    5.9133   -7.3780    0.0000 C   0  0
    7.9448   -7.7671    0.0000 C   0  0  1  0  0  0
    8.6223   -8.9405    0.0000 O   0  0
    7.9379  -10.1106    0.0000 C   0  0
    6.5873  -10.1106    0.0000 C   0  0
    5.2365  -10.1071    0.0000 C   0  0
    4.5522   -8.9405    0.0000 O   0  0
    8.9348   -6.4681    0.0000 O   0  0
    4.5522  -10.5030    0.0000 C   0  0  1  0  0  0
    3.8754   -9.3296    0.0000 C   0  0  2  0  0  0
    7.5978   -5.2319    0.0000 C   0  0  1  0  0  0
    3.8754  -10.1071    0.0000 C   0  0  2  0  0  0
    4.0245  -11.2495    0.0000 C   0  0
    5.1013  -11.3468    0.0000 O   0  0
    3.2049   -8.9405    0.0000 C   0  0
    7.5944   -4.4296    0.0000 C   0  0  2  0  0  0
    6.9067   -5.6383    0.0000 C   0  0  2  0  0  0
    3.2049  -10.5030    0.0000 O   0  0
    6.8963   -4.0371    0.0000 C   0  0
    8.2642   -4.0336    0.0000 C   0  0
    6.9101   -6.4405    0.0000 C   0  0  1  0  0  0
    6.2258   -5.2526    0.0000 O   0  0
    6.8963   -3.2493    0.0000 C   0  0  2  0  0  0
    8.9451   -4.4193    0.0000 C   0  0
    6.2120   -6.8434    0.0000 C   0  0
    7.5910   -6.8289    0.0000 O   0  0
    6.2085   -2.8602    0.0000 C   0  0
    7.5696   -2.8568    0.0000 C   0  0
    9.6184   -4.0233    0.0000 O   0  0
    5.5034   -6.4509    0.0000 C   0  0
    5.5352   -3.2493    0.0000 C   0  0
    6.2085   -2.0832    0.0000 O   0  0
    4.7957   -6.8400    0.0000 O   0  0
    5.5034   -5.6693    0.0000 O   0  0
    5.5352   -4.0371    0.0000 C   0  0
    4.0976   -6.4157    0.0000 C   0  0  1  0  0  0
    4.8440   -4.4296    0.0000 C   0  0
    4.0873   -5.5892    0.0000 C   0  0
    3.4098   -6.7909    0.0000 C   0  0
    4.8336   -5.2215    0.0000 C   0  0
    6.2195   -4.4746    0.0000 C   0  0
    2.5307  -10.1205    0.0000 C   0  0
    1.8601  -10.5164    0.0000 C   0  0
    2.5229   -9.3462    0.0000 O   0  0
    1.1859  -10.1381    0.0000 C   0  0
    1.8679  -11.2949    0.0000 C   0  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 19 16  1  6
 17 20  1  0
 17 21  1  6
 17 22  1  1
 18 23  1  6
 19 24  1  0
 19 25  1  0
 20 26  1  1
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  6
 27 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  6
 31 35  1  0
 31 36  1  6
 32 37  2  0
 33 38  1  0
 35 39  1  0
 35 40  2  0
 38 41  1  0
 38 42  2  0
 39 43  2  0
 41 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  6
 45 48  2  0
  8 10  1  0
 18 20  1  0
 46 48  1  0
 30 49  1  0
  1  2  1  0
 26 50  1  0
  1  3  1  6
 50 51  1  0
  1  4  1  0
 50 52  2  0
  2  5  1  0
 51 53  1  0
  2  6  1  1
  7  3  1  1
 51 54  1  0
M  END
> <Source_Id>
C12152

> <Synonyms>
Niddamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Niddamycin

> <Canonical_Smiles>
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C

> <MMDid>
9021

> <Molecular_Formula>
C39H63NO14

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.424859

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   12.0695  -44.1874    0.0000 C   0  0
   12.0695  -43.3583    0.0000 C   0  0
   12.7833  -44.6000    0.0000 C   0  0
   13.5000  -44.1833    0.0000 C   0  0
   14.2166  -44.6000    0.0000 C   0  0  2  0  0  0
   14.9333  -44.1833    0.0000 C   0  0
   14.9323  -43.3542    0.0000 C   0  0  1  0  0  0
   15.6416  -42.9375    0.0000 C   0  0  1  0  0  0
   16.3583  -43.3500    0.0000 C   0  0
   17.0791  -42.9333    0.0000 C   0  0
   17.7916  -43.3458    0.0000 C   0  0
   17.7943  -44.1749    0.0000 C   0  0  1  0  0  0
   18.5143  -44.5893    0.0000 C   0  0  1  0  0  0
   18.5169  -45.4185    0.0000 C   0  0  2  0  0  0
   17.7995  -45.8333    0.0000 C   0  0
   17.0838  -45.4231    0.0000 C   0  0
   16.3623  -45.8379    0.0000 C   0  0  2  0  0  0
   15.6423  -45.4277    0.0000 C   0  0
   14.9292  -45.8424    0.0000 C   0  0
   14.2092  -45.4322    0.0000 O   0  0
   14.9318  -46.6715    0.0000 O   0  0
   19.2315  -44.1704    0.0000 O   0  0
   17.8022  -46.6624    0.0000 O   0  0
   19.2368  -45.8288    0.0000 C   0  0
   13.5000  -43.3542    0.0000 C   0  0
   16.3649  -46.6670    0.0000 O   0  0
   17.7124  -44.9875    0.0000 C   0  0
   16.4499  -45.0000    0.0000 C   0  0
    9.9624  -43.7749    0.0000 C   0  0
   10.7958  -43.7749    0.0000 C   0  0
   11.2807  -44.4424    0.0000 N   0  0
   11.2807  -43.0992    0.0000 S   0  0
   16.9875  -44.3833    0.0000 C   0  0
   14.9250  -42.5292    0.0000 O   0  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  1  0
 19 21  2  0
 10 11  1  0
 13 22  1  6
  5  6  1  0
 15 23  2  0
 11 12  1  0
 14 24  1  1
  1  2  2  0
  4 25  1  0
 12 13  1  0
  7  6  1  6
 17 26  1  1
  5 20  1  0
 13 14  1  0
 16 27  1  0
  3  4  2  0
 16 28  1  0
 14 15  1  0
  7  8  1  0
 29 30  1  0
 15 16  1  0
 30 31  2  0
 32 30  1  0
  2 32  1  0
  1 31  1  0
 16 17  1  0
 12 33  1  1
  8  9  1  6
  7 34  1  0
  8 34  1  0
 17 18  1  0
  5  4  1  6
M  END
> <Source_Id>
C12153
LMPK04000040

> <Synonyms>
Epothilone A
LMPK04000040

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epothilone A

> <Canonical_Smiles>
C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C

> <MMDid>
9022

> <Molecular_Formula>
C26H39NO6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.24981

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   22.9528  -43.9541    0.0000 C   0  0
   22.9528  -43.1250    0.0000 C   0  0
   23.6666  -44.3667    0.0000 C   0  0
   24.3833  -43.9500    0.0000 C   0  0
   25.0999  -44.3667    0.0000 C   0  0  2  0  0  0
   25.8166  -43.9500    0.0000 C   0  0
   25.8156  -43.1209    0.0000 C   0  0  1  0  0  0
   26.5249  -42.7042    0.0000 C   0  0  1  0  0  0
   27.2416  -43.1167    0.0000 C   0  0
   27.9624  -42.7000    0.0000 C   0  0
   28.6749  -43.1125    0.0000 C   0  0
   28.6776  -43.9416    0.0000 C   0  0  1  0  0  0
   29.3976  -44.3560    0.0000 C   0  0  1  0  0  0
   29.4002  -45.1852    0.0000 C   0  0  2  0  0  0
   28.6828  -45.6000    0.0000 C   0  0
   27.9671  -45.1898    0.0000 C   0  0
   27.2456  -45.6046    0.0000 C   0  0  2  0  0  0
   26.5256  -45.1944    0.0000 C   0  0
   25.8125  -45.6091    0.0000 C   0  0
   25.0925  -45.1989    0.0000 O   0  0
   25.8151  -46.4382    0.0000 O   0  0
   30.1148  -43.9371    0.0000 O   0  0
   28.6855  -46.4291    0.0000 O   0  0
   30.1201  -45.5955    0.0000 C   0  0
   24.3833  -43.1209    0.0000 C   0  0
   27.2482  -46.4337    0.0000 O   0  0
   28.5957  -44.7542    0.0000 C   0  0
   27.3332  -44.7667    0.0000 C   0  0
   20.8457  -43.5416    0.0000 C   0  0
   21.6791  -43.5416    0.0000 C   0  0
   22.1640  -44.2091    0.0000 N   0  0
   22.1640  -42.8659    0.0000 S   0  0
   27.8708  -44.1500    0.0000 C   0  0
   25.8083  -42.2958    0.0000 O   0  0
   26.9292  -41.9875    0.0000 C   0  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  1  0
 19 21  2  0
 10 11  1  0
 13 22  1  6
  5  6  1  0
 15 23  2  0
 11 12  1  0
 14 24  1  1
  1  2  2  0
  4 25  1  0
 12 13  1  0
  7  6  1  6
 17 26  1  1
  5 20  1  0
 13 14  1  0
 16 27  1  0
  3  4  2  0
 16 28  1  0
 14 15  1  0
  7  8  1  0
 29 30  1  0
 15 16  1  0
 30 31  2  0
 32 30  1  0
  2 32  1  0
  1 31  1  0
 16 17  1  0
 12 33  1  1
  8  9  1  0
  7 34  1  0
  8 34  1  0
 17 18  1  0
  8 35  1  1
  5  4  1  6
M  END
> <Source_Id>
C12154
LMPK04000041

> <Synonyms>
Epothilone B
LMPK04000041

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Epothilone B

> <Canonical_Smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C

> <MMDid>
9023

> <Molecular_Formula>
C27H41NO6S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.26546

$$$$

  SciTegic01210910582D

 65 67  0  0  1  0            999 V2000
   13.1830   -3.7961    0.0000 O   0  0
   12.4650   -3.3825    0.0000 C   0  0  2  0  0  0
   13.8968   -3.3825    0.0000 C   0  0  1  0  0  0
   12.4615   -2.5556    0.0000 C   0  0  2  0  0  0
   13.8968   -2.5556    0.0000 C   0  0  2  0  0  0
   13.1830   -2.1420    0.0000 C   0  0  2  0  0  0
   11.7477   -2.1455    0.0000 O   0  0
   14.6106   -2.1420    0.0000 O   0  0
   13.1830   -1.3151    0.0000 N   0  0
   11.7516   -3.7969    0.0000 O   0  0
   14.6116   -3.7944    0.0000 C   0  0
   12.4620   -5.8609    0.0000 C   0  0  1  0  0  0
   13.1799   -6.2779    0.0000 C   0  0  1  0  0  0
   11.7413   -6.2745    0.0000 O   0  0
   12.4620   -5.0374    0.0000 C   0  0
   13.1799   -7.1014    0.0000 C   0  0  2  0  0  0
   13.8971   -5.8643    0.0000 C   0  0
   11.7413   -7.1014    0.0000 C   0  0  1  0  0  0
   11.7482   -4.6238    0.0000 C   0  0  2  0  0  0
   12.4620   -7.5150    0.0000 C   0  0
   13.8936   -7.5184    0.0000 O   0  0
   11.0309   -7.5115    0.0000 C   0  0
   11.7378   -7.9285    0.0000 O   0  0
   11.0378   -5.0305    0.0000 C   0  0
   10.3171   -7.0980    0.0000 C   0  0  2  0  0  0
   10.3240   -4.6204    0.0000 C   0  0
    9.5991   -7.5081    0.0000 C   0  0  1  0  0  0
   10.3171   -6.2710    0.0000 O   0  0
    9.6102   -5.0228    0.0000 C   0  0
    8.8853   -7.0945    0.0000 C   0  0
    8.8922   -4.6094    0.0000 C   0  0
    8.1716   -7.5046    0.0000 C   0  0
    8.1784   -5.0194    0.0000 C   0  0
    7.4612   -7.0870    0.0000 C   0  0  2  0  0  0
    7.4681   -4.6059    0.0000 C   0  0
    6.7432   -7.4970    0.0000 C   0  0
    6.7543   -5.0159    0.0000 C   0  0
    6.0294   -7.0835    0.0000 C   0  0  2  0  0  0
    6.0363   -4.6025    0.0000 C   0  0
    5.3156   -7.4935    0.0000 C   0  0
    6.0294   -6.2565    0.0000 O   0  0
    5.3225   -5.0125    0.0000 C   0  0
    4.6018   -7.0801    0.0000 C   0  0  2  0  0  0
    4.6087   -4.5990    0.0000 C   0  0
    3.8874   -7.4901    0.0000 C   0  0
    4.6053   -6.2530    0.0000 O   0  0
    3.8984   -5.0091    0.0000 C   0  0
    3.1736   -7.0766    0.0000 C   0  0
    3.1770   -4.5956    0.0000 C   0  0
    2.4598   -7.4866    0.0000 O   0  0
    3.1736   -6.2496    0.0000 O   0  0
    2.4633   -5.0056    0.0000 C   0  0
    1.7460   -7.0732    0.0000 C   0  0  2  0  0  0
    1.7495   -4.5921    0.0000 C   0  0
    1.7460   -6.2461    0.0000 C   0  0  1  0  0  0
    1.0280   -7.4866    0.0000 C   0  0
    1.0280   -5.0056    0.0000 C   0  0  1  0  0  0
    1.0280   -5.8326    0.0000 C   0  0  1  0  0  0
    2.4633   -5.8326    0.0000 C   0  0
    0.3191   -4.5921    0.0000 C   0  0
    0.3191   -6.2461    0.0000 O   0  0
    7.4664   -6.2620    0.0000 O   0  0
   13.8976   -5.0393    0.0000 O   0  0
   14.6114   -6.2772    0.0000 O   0  0
    9.5965   -8.3331    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2 10  1  1
  3 11  1  1
  4  6  1  0
  4  7  1  1
 12 13  1  0
 12 14  1  1
 12 15  1  0
 13 16  1  0
 13 17  1  6
 14 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  1
 18 22  1  0
 18 23  1  6
 19 10  1  6
 19 24  1  0
 22 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 27 30  1  0
 29 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  1  0
 38 41  1  6
 39 42  1  0
 40 43  1  0
 42 44  1  0
 43 45  1  0
 43 46  1  6
 44 47  1  0
 45 48  1  0
 47 49  2  0
 48 50  1  0
 48 51  2  0
 49 52  1  0
 50 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  1  1
 54 57  1  0
 55 58  1  0
 55 59  1  1
 57 60  1  1
 58 61  1  6
 18 20  1  0
 57 58  1  0
  5  8  1  6
  6  9  1  1
 34 62  1  6
  5  6  1  0
 17 63  1  0
  1  2  1  0
 17 64  2  0
  1  3  1  0
 27 65  1  6
M  END
> <Source_Id>
C12155
LMPK06000004

> <Synonyms>
Nystatin A1
LMPK06000004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nystatin A1

> <Canonical_Smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=
O)O

> <MMDid>
9024

> <Molecular_Formula>
C47H75NO17

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.503504

$$$$

  SciTegic01210910582D

 74 77  0  0  1  0            999 V2000
   13.6413  -14.7544    0.0000 O   0  0
   12.9233  -14.3408    0.0000 C   0  0  2  0  0  0
   14.3551  -14.3408    0.0000 C   0  0  1  0  0  0
   12.9198  -13.5139    0.0000 C   0  0  2  0  0  0
   14.3551  -13.5139    0.0000 C   0  0  2  0  0  0
   13.6413  -13.1003    0.0000 C   0  0  2  0  0  0
   12.2060  -13.1038    0.0000 O   0  0
   15.0689  -13.1003    0.0000 O   0  0
   13.6413  -12.2734    0.0000 N   0  0
   12.2099  -14.7552    0.0000 O   0  0
   15.0699  -14.7527    0.0000 C   0  0
   -0.6502  -17.1982    0.0000 C   0  0
   -1.3669  -17.6066    0.0000 C   0  0  2  0  0  0
   -1.3716  -18.4314    0.0000 C   0  0  2  0  0  0
   -0.6596  -18.8479    0.0000 C   0  0  1  0  0  0
    0.0571  -18.4396    0.0000 O   0  0
    0.0618  -17.6147    0.0000 C   0  0
    0.7775  -17.2044    0.0000 O   0  0
   -0.6643  -19.6729    0.0000 C   0  0
   -2.0892  -18.8358    0.0000 O   0  0
   -2.0850  -17.1900    0.0000 O   0  0
   12.9203  -16.8193    0.0000 C   0  0  1  0  0  0
   13.6383  -17.2362    0.0000 C   0  0  1  0  0  0
   12.1996  -17.2328    0.0000 O   0  0
   12.9203  -15.9957    0.0000 C   0  0
   13.6383  -18.0598    0.0000 C   0  0  2  0  0  0
   14.3555  -16.8227    0.0000 C   0  0
   12.1996  -18.0598    0.0000 C   0  0  1  0  0  0
   12.2065  -15.5822    0.0000 C   0  0  2  0  0  0
   12.9203  -18.4733    0.0000 C   0  0
   14.3520  -18.4767    0.0000 O   0  0
   11.4892  -18.4698    0.0000 C   0  0
   12.1961  -18.8868    0.0000 O   0  0
   11.4961  -15.9888    0.0000 C   0  0
   10.7754  -18.0564    0.0000 C   0  0  2  0  0  0
   10.7823  -15.5788    0.0000 C   0  0
   10.0574  -18.4664    0.0000 C   0  0  1  0  0  0
   10.7754  -17.2293    0.0000 O   0  0
   10.0685  -15.9811    0.0000 C   0  0
    9.3436  -18.0529    0.0000 C   0  0
    9.3505  -15.5677    0.0000 C   0  0
    8.6299  -18.4629    0.0000 C   0  0
    8.6367  -15.9777    0.0000 C   0  0
    7.9195  -18.0453    0.0000 C   0  0  2  0  0  0
    7.9264  -15.5642    0.0000 C   0  0
    7.2016  -18.4553    0.0000 C   0  0
    7.2126  -15.9742    0.0000 C   0  0
    6.4878  -18.0418    0.0000 C   0  0  2  0  0  0
    6.4947  -15.5608    0.0000 C   0  0
    5.7740  -18.4518    0.0000 C   0  0
    6.4878  -17.2148    0.0000 O   0  0
    5.7809  -15.9708    0.0000 C   0  0
    5.0602  -18.0384    0.0000 C   0  0  2  0  0  0
    5.0671  -15.5573    0.0000 C   0  0
    4.3457  -18.4484    0.0000 C   0  0
    5.0637  -17.2113    0.0000 O   0  0
    4.3568  -15.9674    0.0000 C   0  0
    3.6319  -18.0349    0.0000 C   0  0
    3.6353  -15.5539    0.0000 C   0  0
    2.9181  -18.4449    0.0000 O   0  0
    3.6319  -17.2079    0.0000 O   0  0
    2.9216  -15.9639    0.0000 C   0  0
    2.2043  -18.0315    0.0000 C   0  0  2  0  0  0
    2.2078  -15.5504    0.0000 C   0  0
    2.2043  -17.2044    0.0000 C   0  0  1  0  0  0
    1.4863  -18.4449    0.0000 C   0  0
    1.4863  -15.9639    0.0000 C   0  0  1  0  0  0
    1.4863  -16.7909    0.0000 C   0  0  1  0  0  0
    2.9216  -16.7909    0.0000 C   0  0
    0.7775  -15.5504    0.0000 C   0  0
    7.9247  -17.2203    0.0000 O   0  0
   14.3559  -15.9977    0.0000 O   0  0
   15.0697  -17.2356    0.0000 O   0  0
   10.0549  -19.2914    0.0000 O   0  0
  3  5  1  0
  2 10  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 13  1  0
 18 17  1  0
 15 19  1  1
 14 20  1  6
 13 21  1  6
  3 11  1  1
  4  6  1  0
  4  7  1  1
  5  8  1  6
 22 23  1  0
 22 24  1  1
 22 25  1  0
 23 26  1  0
 23 27  1  6
 24 28  1  0
 25 29  1  0
 26 30  1  0
 26 31  1  1
 28 32  1  0
 28 33  1  6
 29 10  1  6
 29 34  1  0
 32 35  1  0
 34 36  2  0
 35 37  1  0
 35 38  1  6
 36 39  1  0
 37 40  1  0
 39 41  2  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  2  0
 48 50  1  0
 48 51  1  6
 49 52  1  0
 50 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  1  6
 54 57  1  0
 55 58  1  0
 57 59  2  0
 58 60  1  0
 58 61  2  0
 59 62  1  0
 60 63  1  0
 62 64  2  0
 63 65  1  0
 63 66  1  1
 64 67  1  0
 65 68  1  0
 65 69  1  1
 67 70  1  1
 68 18  1  6
 28 30  1  0
 67 68  1  0
  6  9  1  1
  5  6  1  0
 44 71  1  6
  1  2  1  0
 27 72  1  0
  1  3  1  0
 27 73  2  0
  2  4  1  0
 37 74  1  6
M  END
> <Source_Id>
C12156
LMPK06000005

> <Synonyms>
Nystatin A3
LMPK06000005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nystatin A3

> <Canonical_Smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](OC4C[C@@H](O)[C@
@H](O)[C@H](C)O4)[C@H]1C)O2)C(=O)O

> <MMDid>
9025

> <Molecular_Formula>
C53H85NO20

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.566499

$$$$

  SciTegic01210910582D

 30 29  0  0  1  0            999 V2000
   -3.8837   -2.0785    0.0000 C   0  0
   -3.0562   -2.0842    0.0000 C   0  0
   -2.6491   -2.8016    0.0000 C   0  0
   -1.8217   -2.8073    0.0000 C   0  0
   -1.4104   -3.5205    0.0000 C   0  0  1  0  0  0
   -0.5830   -3.5262    0.0000 C   0  0  1  0  0  0
   -0.1759   -4.2435    0.0000 C   0  0
    0.6516   -4.2492    0.0000 C   0  0
    1.0628   -4.9666    0.0000 C   0  0
    1.8903   -4.9723    0.0000 C   0  0
    2.2974   -5.6897    0.0000 C   0  0
    3.1248   -5.6954    0.0000 C   0  0
   -2.6395   -1.3680    0.0000 C   0  0
   -1.4008   -2.0911    0.0000 C   0  0
   -1.8313   -4.2366    0.0000 O   0  0
   -0.1662   -2.8142    0.0000 C   0  0
    1.0725   -3.5331    0.0000 C   0  0
    1.8765   -6.4059    0.0000 O   0  0
    3.5333   -4.9750    0.0000 C   0  0
    4.3583   -4.9750    0.0000 C   0  0
    4.7667   -4.2583    0.0000 C   0  0
    5.5917   -4.2583    0.0000 C   0  0
    6.0000   -3.5417    0.0000 C   0  0
    6.8250   -3.5417    0.0000 N   0  0
    7.2375   -2.8292    0.0000 C   0  0  2  0  0  0
    8.0625   -2.8292    0.0000 C   0  0
    8.4708   -2.1125    0.0000 O   0  0
    6.0095   -4.9763    0.0000 C   0  0
    5.5864   -2.8279    0.0000 O   0  0
    6.8197   -2.1112    0.0000 C   0  0
  7  8  2  0
  6 16  1  6
  8 17  1  0
  8  9  1  0
 11 18  1  0
  4  5  1  0
 12 19  1  0
  9 10  2  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  2 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
  4 14  1  0
 22 28  1  0
  3  4  2  0
 23 29  2  0
  5 15  1  1
 25 30  1  1
M  END
> <Source_Id>
C12157

> <Synonyms>
Myxalamid S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxalamid S

> <Canonical_Smiles>
CC(C)\C=C(/C)\[C@H](O)[C@H](C)\C=C(/C)\C=C\C(O)C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO

> <MMDid>
9026

> <Molecular_Formula>
C25H41NO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.303559

$$$$

  SciTegic01210910582D

 30 29  0  0  1  0            999 V2000
   10.2913   -2.4952    0.0000 C   0  0
   11.1188   -2.5009    0.0000 C   0  0
   11.5259   -3.2182    0.0000 C   0  0
   12.3533   -3.2239    0.0000 C   0  0
   12.7646   -3.9413    0.0000 C   0  0  1  0  0  0
   13.5920   -3.9470    0.0000 C   0  0  1  0  0  0
   13.9991   -4.6644    0.0000 C   0  0
   14.8266   -4.6701    0.0000 C   0  0
   15.2378   -5.3875    0.0000 C   0  0
   16.0653   -5.3932    0.0000 C   0  0
   16.4724   -6.1105    0.0000 C   0  0
   17.2998   -6.1162    0.0000 C   0  0
   11.5355   -1.7847    0.0000 C   0  0
   12.7742   -2.5077    0.0000 C   0  0
   12.3437   -4.6575    0.0000 O   0  0
   14.0088   -3.2308    0.0000 C   0  0
   15.2475   -3.9539    0.0000 C   0  0
   17.7083   -5.3958    0.0000 C   0  0
   18.5333   -5.3958    0.0000 C   0  0
   18.9417   -4.6792    0.0000 C   0  0
   19.7667   -4.6792    0.0000 C   0  0
   20.1792   -3.9625    0.0000 C   0  0
   21.0042   -3.9625    0.0000 N   0  0
   21.4125   -3.2458    0.0000 C   0  0  2  0  0  0
   22.2375   -3.2458    0.0000 C   0  0
   22.6500   -2.5292    0.0000 O   0  0
   20.1845   -5.3971    0.0000 C   0  0
   19.7614   -3.2445    0.0000 O   0  0
   20.9989   -2.5279    0.0000 C   0  0
    9.8796   -1.7737    0.0000 C   0  0
  7  8  2  0
  6 16  1  6
  8 17  1  0
  8  9  1  0
 12 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  2 13  1  0
 25 26  1  0
  6  7  1  0
 21 27  1  0
  4 14  1  0
 22 28  2  0
  3  4  2  0
 24 29  1  1
  5 15  1  1
  1 30  1  0
M  END
> <Source_Id>
C12158

> <Synonyms>
Myxalamid A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxalamid A

> <Canonical_Smiles>
CCC(C)\C=C(/C)\[C@H](O)[C@H](C)\C=C(/C)\C=C\C=C/C=C/C=C(\C)/C(=O)N[C@@H](C)CO

> <MMDid>
9027

> <Molecular_Formula>
C26H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.308644

$$$$

  SciTegic01210910582D

 29 28  0  0  1  0            999 V2000
   25.2622   -2.3285    0.0000 C   0  0
   26.0896   -2.3342    0.0000 C   0  0
   26.4967   -3.0516    0.0000 C   0  0
   27.3242   -3.0573    0.0000 C   0  0
   27.7354   -3.7746    0.0000 C   0  0  1  0  0  0
   28.5629   -3.7803    0.0000 C   0  0  1  0  0  0
   28.9700   -4.4977    0.0000 C   0  0
   29.7974   -4.5034    0.0000 C   0  0
   30.2087   -5.2208    0.0000 C   0  0
   31.0361   -5.2265    0.0000 C   0  0
   31.4432   -5.9439    0.0000 C   0  0
   32.2706   -5.9496    0.0000 C   0  0
   26.5063   -1.6180    0.0000 C   0  0
   27.7451   -2.3411    0.0000 C   0  0
   27.3145   -4.4908    0.0000 O   0  0
   28.9796   -3.0642    0.0000 C   0  0
   30.2183   -3.7872    0.0000 C   0  0
   32.6792   -5.2292    0.0000 C   0  0
   33.5042   -5.2292    0.0000 C   0  0
   33.9125   -4.5125    0.0000 C   0  0
   34.7375   -4.5125    0.0000 C   0  0
   35.1458   -3.7958    0.0000 C   0  0
   35.9708   -3.7958    0.0000 N   0  0
   36.3833   -3.0792    0.0000 C   0  0  2  0  0  0
   37.2083   -3.0792    0.0000 C   0  0
   37.6167   -2.3625    0.0000 O   0  0
   35.1553   -5.2305    0.0000 C   0  0
   34.7322   -3.0779    0.0000 O   0  0
   35.9655   -2.3612    0.0000 C   0  0
  5 15  1  1
  7  8  2  0
  6 16  1  6
  8 17  1  0
  8  9  1  0
 12 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  2 13  1  0
 25 26  1  0
  6  7  1  0
 21 27  1  0
  4 14  1  0
 22 28  2  0
  3  4  2  0
 24 29  1  1
M  END
> <Source_Id>
C12159

> <Synonyms>
Myxalamid B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxalamid B

> <Canonical_Smiles>
CC(C)\C=C(/C)\[C@H](O)[C@H](C)\C=C(/C)\C=C\C=C/C=C/C=C(\C)/C(=O)N[C@@H](C)CO

> <MMDid>
9028

> <Molecular_Formula>
C25H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.292994

$$$$

  SciTegic01210910582D

 28 27  0  0  1  0            999 V2000
   -3.7587  -13.7910    0.0000 C   0  0
   -2.9312  -13.7967    0.0000 C   0  0
   -2.5241  -14.5141    0.0000 C   0  0
   -1.6967  -14.5198    0.0000 C   0  0
   -1.2854  -15.2371    0.0000 C   0  0  1  0  0  0
   -0.4580  -15.2428    0.0000 C   0  0  1  0  0  0
   -0.0509  -15.9560    0.0000 C   0  0
    0.7766  -15.9617    0.0000 C   0  0
    1.1878  -16.6791    0.0000 C   0  0
    2.0153  -16.6848    0.0000 C   0  0
    2.4224  -17.4022    0.0000 C   0  0
    3.2498  -17.4079    0.0000 C   0  0
   -1.2758  -13.8036    0.0000 C   0  0
   -1.7063  -15.9491    0.0000 O   0  0
   -0.0412  -14.5267    0.0000 C   0  0
    1.1975  -15.2497    0.0000 C   0  0
    3.6583  -16.6875    0.0000 C   0  0
    4.4833  -16.6875    0.0000 C   0  0
    4.8917  -15.9708    0.0000 C   0  0
    5.7167  -15.9708    0.0000 C   0  0
    6.1250  -15.2583    0.0000 C   0  0
    6.9500  -15.2583    0.0000 N   0  0
    7.3625  -14.5417    0.0000 C   0  0  2  0  0  0
    8.1875  -14.5417    0.0000 C   0  0
    8.5958  -13.8250    0.0000 O   0  0
    6.1345  -16.6888    0.0000 C   0  0
    5.7114  -14.5404    0.0000 O   0  0
    6.9447  -13.8237    0.0000 C   0  0
  3  4  2  0
  6 15  1  6
  7  8  2  0
  8 16  1  0
 12 17  1  0
  8  9  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  4 13  1  0
 20 26  1  0
  6  7  1  0
 21 27  2  0
  5 14  1  1
 23 28  1  1
M  END
> <Source_Id>
C12160

> <Synonyms>
Myxalamid C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxalamid C

> <Canonical_Smiles>
CC\C=C(/C)\[C@H](O)[C@H](C)\C=C(/C)\C=C\C=C/C=C/C=C(\C)/C(=O)N[C@@H](C)CO

> <MMDid>
9029

> <Molecular_Formula>
C24H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.277344

$$$$

  SciTegic01210910582D

 27 26  0  0  1  0            999 V2000
   12.6980  -13.8800    0.0000 C   0  0
   13.1092  -14.5974    0.0000 C   0  0
   13.9367  -14.6031    0.0000 C   0  0
   14.3438  -15.3205    0.0000 C   0  0  1  0  0  0
   15.1712  -15.3262    0.0000 C   0  0  1  0  0  0
   15.5825  -16.0394    0.0000 C   0  0
   16.4099  -16.0451    0.0000 C   0  0
   16.8170  -16.7625    0.0000 C   0  0
   17.6444  -16.7682    0.0000 C   0  0
   18.0557  -17.4855    0.0000 C   0  0
   18.8831  -17.4912    0.0000 C   0  0
   14.3534  -13.8869    0.0000 C   0  0
   13.9229  -16.0325    0.0000 O   0  0
   15.5921  -14.6100    0.0000 C   0  0
   16.8266  -15.3331    0.0000 C   0  0
   19.2875  -16.7708    0.0000 C   0  0
   20.1125  -16.7708    0.0000 C   0  0
   20.5208  -16.0542    0.0000 C   0  0
   21.3458  -16.0542    0.0000 C   0  0
   21.7583  -15.3417    0.0000 C   0  0
   22.5833  -15.3417    0.0000 N   0  0
   22.9917  -14.6250    0.0000 C   0  0  2  0  0  0
   23.8167  -14.6250    0.0000 C   0  0
   24.2292  -13.9083    0.0000 O   0  0
   21.7636  -16.7721    0.0000 C   0  0
   21.3405  -14.6237    0.0000 O   0  0
   22.5780  -13.9070    0.0000 C   0  0
  5 14  1  6
  3  4  1  0
  7 15  1  0
  7  8  1  0
 11 16  1  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  2  3  2  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  3 12  1  0
 23 24  1  0
  1  2  1  0
 19 25  1  0
  4 13  1  1
 20 26  2  0
  6  7  2  0
 22 27  1  1
M  END
> <Source_Id>
C12161

> <Synonyms>
Myxalamid D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxalamid D

> <Canonical_Smiles>
C\C=C(/C)\[C@H](O)[C@H](C)\C=C(/C)\C=C\C=C/C=C/C=C(\C)/C(=O)N[C@@H](C)CO

> <MMDid>
9030

> <Molecular_Formula>
C23H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.261694

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   16.8662  -19.7167    0.0000 C   0  0
   16.8662  -18.0667    0.0000 C   0  0
   19.7196  -18.0814    0.0000 C   0  0
   19.7264  -17.2586    0.0000 C   0  0  2  0  0  0
   18.3012  -17.2469    0.0000 C   0  0
   19.0138  -16.8438    0.0000 C   0  0
   16.1529  -19.2985    0.0000 C   0  0
   16.1525  -18.4775    0.0000 C   0  0
   15.3715  -18.2242    0.0000 O   0  0
   14.8894  -18.8887    0.0000 C   0  0
   15.3723  -19.5526    0.0000 O   0  0
   17.5704  -18.4830    0.0000 C   0  0
   17.5747  -19.3120    0.0000 C   0  0
   18.2948  -19.7227    0.0000 C   0  0
   19.0106  -19.3045    0.0000 N   0  0
   19.0063  -18.4755    0.0000 C   0  0  1  0  0  0
   18.2862  -18.0647    0.0000 C   0  0  1  0  0  0
   18.9958  -17.6458    0.0000 C   0  0
   19.7208  -18.8875    0.0000 C   0  0
   20.4375  -16.8417    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4  6  1  0
  5 17  1  0
  1 13  1  0
 12  2  1  0
  5  6  2  0
  2  8  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
  7  1  2  0
 15 19  1  1
 16  3  1  1
  4 20  1  6
  3  4  1  0
 18 19  1  0
M  END
> <Source_Id>
C12162

> <Synonyms>
Crinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crinine

> <Canonical_Smiles>
O[C@@H]1C[C@H]2N3CC[C@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
9031

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   18.2624  -17.5212    0.0000 C   0  0  2  0  0  0
   17.5831  -17.9074    0.0000 C   0  0
   18.9314  -17.9178    0.0000 C   0  0  2  0  0  0
   18.9348  -17.1247    0.0000 C   0  0
   18.2693  -16.7419    0.0000 C   0  0
   17.5762  -18.6867    0.0000 C   0  0
   16.9072  -17.5143    0.0000 C   0  0
   18.9314  -18.6971    0.0000 N   0  0
   19.6107  -17.5350    0.0000 C   0  0
   19.6038  -18.3040    0.0000 C   0  0
   18.9486  -16.3626    0.0000 C   0  0
   16.9038  -19.0764    0.0000 C   0  0
   18.2520  -19.0833    0.0000 C   0  0
   16.2314  -17.9040    0.0000 C   0  0
   19.6210  -16.7557    0.0000 C   0  0  2  0  0  0
   16.2314  -18.6867    0.0000 C   0  0
   16.9003  -19.8557    0.0000 O   0  0
   15.4900  -17.6626    0.0000 O   0  0
   20.2934  -16.3592    0.0000 O   0  0
   15.4900  -18.9247    0.0000 O   0  0
   17.5727  -20.2454    0.0000 C   0  0
   15.0314  -18.2936    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 15 19  1  6
 16 20  1  0
 17 21  1  0
 18 22  1  0
  8 10  1  1
  8 13  1  0
 11 15  1  0
 14 16  1  0
 20 22  1  0
M  END
> <Source_Id>
C12163

> <Synonyms>
Powelline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Powelline

> <Canonical_Smiles>
COc1c2CN3CC[C@]4(C=C[C@H](O)C[C@@H]34)c2cc5OCOc15

> <MMDid>
9032

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   17.5124  -13.5921    0.0000 C   0  0  1  0  0  0
   16.8414  -13.9783    0.0000 C   0  0
   18.1772  -13.9845    0.0000 C   0  0  1  0  0  0
   18.1806  -13.1997    0.0000 C   0  0  2  0  0  0
   17.5193  -12.8211    0.0000 C   0  0
   16.8345  -14.7492    0.0000 C   0  0
   16.1738  -13.5852    0.0000 C   0  0
   18.1772  -14.7596    0.0000 N   0  0
   18.8482  -13.6059    0.0000 C   0  0
   18.8413  -14.3707    0.0000 C   0  0
   18.1944  -12.4460    0.0000 C   0  0
   16.1704  -15.1348    0.0000 C   0  0
   17.5020  -15.1417    0.0000 C   0  0
   15.5022  -13.9749    0.0000 C   0  0
   18.8585  -12.8349    0.0000 C   0  0  2  0  0  0
   15.5022  -14.7492    0.0000 C   0  0
   14.7691  -13.7335    0.0000 O   0  0
   19.5225  -12.4426    0.0000 O   0  0
   14.7691  -14.9831    0.0000 O   0  0
   14.3147  -14.3603    0.0000 C   0  0
   19.7291  -13.5792    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 12 16  2  0
 14 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
  8 10  1  6
  8 13  1  0
 11 15  1  0
 14 16  1  0
 19 20  1  0
  4 21  1  1
M  END
> <Source_Id>
C12164

> <Synonyms>
Hamayne
 Bulbispermine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hamayne

> <Canonical_Smiles>
O[C@@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
9033

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
    4.3416  -11.9796    0.0000 C   0  0  1  0  0  0
    3.6623  -12.3658    0.0000 C   0  0
    5.0106  -12.3762    0.0000 C   0  0  1  0  0  0
    5.0140  -11.5831    0.0000 C   0  0  2  0  0  0
    4.3485  -11.2003    0.0000 C   0  0
    3.6554  -13.1451    0.0000 C   0  0
    2.9864  -11.9727    0.0000 C   0  0
    5.0106  -13.1555    0.0000 N   0  0
    5.6899  -11.9934    0.0000 C   0  0
    5.6830  -12.7624    0.0000 C   0  0
    5.0278  -10.8210    0.0000 C   0  0
    2.9830  -13.5348    0.0000 C   0  0
    4.3312  -13.5417    0.0000 C   0  0
    2.3106  -12.3624    0.0000 C   0  0
    5.7002  -11.2141    0.0000 C   0  0  2  0  0  0
    2.3106  -13.1451    0.0000 C   0  0
    1.5692  -12.1210    0.0000 O   0  0
    6.3726  -10.8176    0.0000 O   0  0
    1.5692  -13.3831    0.0000 O   0  0
    1.1106  -12.7520    0.0000 C   0  0
    7.0521  -11.2017    0.0000 C   0  0
    7.7245  -10.8052    0.0000 C   0  0
    7.0593  -11.9822    0.0000 O   0  0
    6.1417  -11.5958    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 12 16  2  0
 14 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
  8 10  1  6
  8 13  1  0
 11 15  1  0
 14 16  1  0
 19 20  1  0
  1  2  1  0
 18 21  1  0
  1  3  1  0
 21 22  1  0
  1  4  1  6
 21 23  2  0
  4 24  1  1
M  END
> <Source_Id>
C12165

> <Synonyms>
3-O-Acetylhamayne

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-Acetylhamayne

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
9034

> <Molecular_Formula>
C18H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.126324

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   18.3159  -18.7427    0.0000 C   0  0  2  0  0  0
   19.0228  -19.1634    0.0000 C   0  0  2  0  0  0
   17.6091  -19.1392    0.0000 C   0  0
   18.3228  -17.9185    0.0000 C   0  0  1  0  0  0
   19.0435  -19.9565    0.0000 N   0  0
   19.7504  -18.7427    0.0000 C   0  0
   17.6056  -19.9565    0.0000 C   0  0
   16.9091  -18.7323    0.0000 C   0  0
   19.0435  -17.5151    0.0000 C   0  0  2  0  0  0
   17.6056  -17.4806    0.0000 O   0  0
   18.3091  -20.3703    0.0000 C   0  0
   20.0366  -20.0737    0.0000 C   0  0
   20.3780  -19.3047    0.0000 C   0  0
   19.7504  -17.9358    0.0000 C   0  0
   16.8987  -20.3599    0.0000 C   0  0
   16.1987  -19.1358    0.0000 C   0  0
   17.6332  -16.6392    0.0000 C   0  0
   16.1884  -19.9461    0.0000 C   0  0
   15.4332  -18.8772    0.0000 O   0  0
   16.9125  -16.1978    0.0000 C   0  0
   18.3504  -16.2047    0.0000 O   0  0
   15.4228  -20.1875    0.0000 O   0  0
   14.9504  -19.5289    0.0000 C   0  0
   19.0545  -16.6902    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
 10 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  1  0
  7 11  1  0
  9 14  1  0
 12 13  1  0
 16 18  1  0
 22 23  1  0
  9 24  1  1
M  END
> <Source_Id>
C12166

> <Synonyms>
1-O-Acetyllycorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Acetyllycorine

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23

> <MMDid>
9035

> <Molecular_Formula>
C18H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.126324

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
    5.6625   -6.4958    0.0000 C   0  0
    5.6625   -7.3250    0.0000 C   0  0
    6.3829   -7.7416    0.0000 C   0  0
    6.3829   -6.0833    0.0000 C   0  0
    7.0955   -6.4958    0.0000 C   0  0
    7.0955   -7.3250    0.0000 C   0  0
    7.8141   -7.7416    0.0000 C   0  0
    8.5286   -7.3250    0.0000 N   0  0
    8.5286   -6.4958    0.0000 C   0  0
    7.8141   -6.0833    0.0000 C   0  0  1  0  0  0
    7.8150   -5.2557    0.0000 C   0  0
    8.5295   -4.8391    0.0000 C   0  0
    8.5295   -4.0099    0.0000 C   0  0
    7.8150   -3.5974    0.0000 C   0  0
    7.0964   -4.0099    0.0000 C   0  0
    7.0964   -4.8391    0.0000 C   0  0
    7.8150   -2.7682    0.0000 O   0  0
    9.2473   -7.7416    0.0000 C   0  0
    4.9440   -7.7420    0.0000 O   0  0
    4.9440   -6.0830    0.0000 O   0  0
    4.2252   -6.4952    0.0000 C   0  0
 10  5  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
 10 11  1  6
  5  6  2  0
 14 17  1  0
  6  7  1  0
  8 18  1  0
  7  8  1  0
  2 19  1  0
  8  9  1  0
  1 20  1  0
  9 10  1  0
 20 21  1  0
M  END
> <Source_Id>
C12167

> <Synonyms>
Cherylline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cherylline

> <Canonical_Smiles>
COc1cc2[C@@H](CN(C)Cc2cc1O)c3ccc(O)cc3

> <MMDid>
9036

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910582D

 23 28  0  0  1  0            999 V2000
    8.1370  -10.2750    0.0000 C   0  0
    8.1370   -8.6583    0.0000 C   0  0
    8.8365   -9.0625    0.0000 C   0  0
    8.8330   -9.8708    0.0000 C   0  0
    9.5290  -10.2780    0.0000 C   0  0
   10.2328   -9.8769    0.0000 N   0  0
    9.5361   -8.6614    0.0000 C   0  0  2  0  0  0
   10.2328   -9.0703    0.0000 C   0  0  1  0  0  0
   10.9363   -8.6731    0.0000 C   0  0
   10.9430   -7.8669    0.0000 C   0  0  1  0  0  0
   10.2333   -8.2500    0.0000 C   0  0
   10.9292   -9.4667    0.0000 C   0  0
    7.4333   -9.8708    0.0000 C   0  0
    7.4370   -9.0666    0.0000 C   0  0
    6.6686   -8.8175    0.0000 O   0  0
    6.1991   -9.4695    0.0000 C   0  0
    6.6694  -10.1208    0.0000 O   0  0
    8.1292  -11.0833    0.0000 O   0  0
    8.8272  -11.4943    0.0000 C   0  0
   11.6375   -7.4542    0.0000 O   0  0
    9.5428   -7.8552    0.0000 C   0  0  2  0  0  0
   10.2460   -7.4544    0.0000 C   0  0  1  0  0  0
    9.5457   -7.0472    0.0000 O   0  0
 21  7  1  0
  3  2  1  0
  7 11  1  1
  3  4  2  0
  6 12  1  1
 11 12  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  7  3  1  0
  2 14  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  1 18  1  0
 13  1  2  0
 18 19  1  0
  1  4  1  0
  7  8  1  0
 10 20  1  6
  8  9  1  1
  9 10  1  0
 10 22  1  0
 21 22  1  0
 21 23  1  1
 22 23  1  1
M  END
> <Source_Id>
C12168

> <Synonyms>
Crinamidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Crinamidine

> <Canonical_Smiles>
COc1c2CN3CC[C@@]4([C@H]3C[C@@H](O)[C@@H]5O[C@H]45)c2cc6OCOc16

> <MMDid>
9037

> <Molecular_Formula>
C17H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.126324

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   13.2037  -12.6417    0.0000 C   0  0
   13.2037  -11.0250    0.0000 C   0  0
   13.9032  -11.4292    0.0000 C   0  0
   13.8997  -12.2375    0.0000 C   0  0
   14.5999  -12.6447    0.0000 C   0  0
   15.2994  -12.2436    0.0000 N   0  0
   14.6069  -11.0281    0.0000 C   0  0  2  0  0  0
   15.2995  -11.4370    0.0000 C   0  0  1  0  0  0
   16.0029  -11.0397    0.0000 C   0  0
   16.0097  -10.2336    0.0000 C   0  0
   15.3000  -10.6167    0.0000 C   0  0
   15.9958  -11.8333    0.0000 C   0  0
   12.5042  -12.2375    0.0000 C   0  0
   12.5037  -11.4332    0.0000 C   0  0
   11.7352  -11.1842    0.0000 O   0  0
   11.2657  -11.8361    0.0000 C   0  0
   11.7361  -12.4875    0.0000 O   0  0
   13.1958  -13.4500    0.0000 O   0  0
   13.8938  -13.8609    0.0000 C   0  0
   14.6137  -10.2219    0.0000 C   0  0  2  0  0  0
   15.3127   -9.8252    0.0000 C   0  0  1  0  0  0
   13.9152   -9.8117    0.0000 O   0  0
   15.3193   -9.0128    0.0000 O   0  0
 20  7  1  0
  3  2  1  0
  7 11  1  1
  3  4  2  0
  6 12  1  1
 11 12  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  7  3  1  0
  2 14  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  1 18  1  0
 13  1  2  0
 18 19  1  0
  1  4  1  0
  7  8  1  0
  8  9  1  1
 20 21  1  0
  9 10  1  0
 20 22  1  1
 10 21  1  0
 21 23  1  1
M  END
> <Source_Id>
C12169

> <Synonyms>
1-Epideacetylbowdensine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Epideacetylbowdensine

> <Canonical_Smiles>
COc1c2CN3CC[C@]4([C@@H](O)[C@@H](O)CC[C@@H]34)c2cc5OCOc15

> <MMDid>
9038

> <Molecular_Formula>
C17H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.141974

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   17.6520  -18.9084    0.0000 C   0  0
   18.3727  -19.3118    0.0000 C   0  0
   16.9589  -19.3222    0.0000 C   0  0
   17.6451  -18.0843    0.0000 C   0  0  1  0  0  0
   18.4038  -20.1084    0.0000 N   0  0
   19.0900  -18.8774    0.0000 C   0  0
   16.9658  -20.1325    0.0000 C   0  0
   16.2451  -18.9222    0.0000 C   0  0
   18.3555  -17.6670    0.0000 C   0  0  1  0  0  0
   16.9210  -17.6601    0.0000 O   0  0
   17.6762  -20.5360    0.0000 C   0  0
   19.4038  -20.2050    0.0000 C   0  0
   19.7279  -19.4291    0.0000 C   0  0
   19.0727  -18.0739    0.0000 C   0  0
   16.2693  -20.5532    0.0000 C   0  0
   15.5452  -19.3429    0.0000 C   0  0
   18.3486  -16.8187    0.0000 O   0  0
   15.5555  -20.1498    0.0000 C   0  0
   14.7727  -19.1015    0.0000 O   0  0
   14.7865  -20.4084    0.0000 O   0  0
   14.3072  -19.7601    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  6
 15 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  7 11  1  0
  9 14  1  0
 12 13  1  0
 16 18  1  0
 20 21  1  0
M  END
> <Source_Id>
C12170

> <Synonyms>
Zephyranthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zephyranthine

> <Canonical_Smiles>
O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C([C@@H]1O)C23

> <MMDid>
9039

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   18.2728  -18.6542    0.0000 C   0  0
   18.9935  -19.0576    0.0000 C   0  0
   17.5797  -19.0680    0.0000 C   0  0
   18.2659  -17.8301    0.0000 C   0  0  1  0  0  0
   19.0246  -19.8542    0.0000 N   0  0
   19.7108  -18.6232    0.0000 C   0  0
   17.5866  -19.8783    0.0000 C   0  0
   16.8659  -18.6680    0.0000 C   0  0
   18.9763  -17.4128    0.0000 C   0  0  1  0  0  0
   17.5418  -17.4059    0.0000 O   0  0
   18.2970  -20.2818    0.0000 C   0  0
   20.0246  -19.9508    0.0000 C   0  0
   20.3487  -19.1749    0.0000 C   0  0
   19.6935  -17.8197    0.0000 C   0  0
   16.8901  -20.2990    0.0000 C   0  0
   16.1660  -19.0887    0.0000 C   0  0
   18.9694  -16.5645    0.0000 O   0  0
   16.1763  -19.8956    0.0000 C   0  0
   15.3935  -18.8473    0.0000 O   0  0
   15.4073  -20.1542    0.0000 O   0  0
   14.9280  -19.5059    0.0000 C   0  0
   19.6805  -16.1462    0.0000 C   0  0
   19.6738  -15.3212    0.0000 C   0  0
   20.3983  -16.5528    0.0000 O   0  0
   17.5470  -16.5809    0.0000 C   0  0
   16.8352  -16.1639    0.0000 C   0  0
   18.2641  -16.1729    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  6
 15 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
  7 11  1  0
  9 14  1  0
 12 13  1  0
 16 18  1  0
 20 21  1  0
 17 22  1  0
  1  2  1  0
 22 23  1  0
  1  3  1  0
 22 24  2  0
  1  4  1  0
 10 25  1  0
  2  5  1  0
 25 26  1  0
  2  6  1  0
 25 27  2  0
M  END
> <Source_Id>
C12171

> <Synonyms>
1,2-O-Diacetylzephyranthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-O-Diacetylzephyranthine

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C([C@@H]1OC(=O)C)C23

> <MMDid>
9040

> <Molecular_Formula>
C20H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.152539

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
    3.0083   -4.4791    0.0000 C   0  0
    3.0083   -5.3041    0.0000 C   0  0
    3.7245   -5.7166    0.0000 C   0  0
    4.4365   -5.3041    0.0000 C   0  0
    4.4365   -4.4791    0.0000 C   0  0
    3.7245   -4.0666    0.0000 C   0  0
    5.1501   -4.0681    0.0000 C   0  0  1  0  0  0
    5.8642   -4.4812    0.0000 C   0  0
    6.5790   -4.0692    0.0000 C   0  0
    6.5796   -3.2442    0.0000 C   0  0  2  0  0  0
    5.8654   -2.8312    0.0000 C   0  0
    5.1507   -3.2431    0.0000 C   0  0  1  0  0  0
    4.0083   -3.0625    0.0000 O   0  0
    5.1513   -5.7161    0.0000 C   0  0
    5.1458   -4.8916    0.0000 C   0  0  1  0  0  0
    5.7291   -5.4750    0.0000 C   0  0
    5.5583   -6.4250    0.0000 N   0  0
    2.2940   -4.0663    0.0000 O   0  0
    7.2944   -2.8322    0.0000 O   0  0
    1.5750   -4.4708    0.0000 C   0  0
    5.6992   -7.2379    0.0000 C   0  0
    6.6042   -4.8833    0.0000 O   0  0
 10 11  1  0
 12 11  1  6
 12  7  1  0
  5  7  1  0
  6  1  1  0
 12 13  1  0
  6 13  1  0
  4 14  1  0
  1  2  2  0
  7 15  1  1
  2  3  1  0
 15 16  1  0
  3  4  2  0
 14 17  1  0
 16 17  1  0
  4  5  1  0
  1 18  1  0
  5  6  2  0
 10 19  1  6
  7  8  1  0
 18 20  1  0
  8  9  2  0
 17 21  1  0
  9 10  1  0
 15 22  1  1
M  END
> <Source_Id>
C12172

> <Synonyms>
11alpha-Hydroxygalanthamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha-Hydroxygalanthamine

> <Canonical_Smiles>
COc1ccc2CN(C)C[C@@H](O)[C@]34C=C[C@@H](O)C[C@H]3Oc1c24

> <MMDid>
9041

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   -1.1000   -3.3333    0.0000 C   0  0
   -1.1000   -4.1583    0.0000 C   0  0
   -0.3838   -4.5708    0.0000 C   0  0
    0.3282   -4.1583    0.0000 C   0  0
    0.3282   -3.3333    0.0000 C   0  0
   -0.3838   -2.9208    0.0000 C   0  0
    1.0418   -2.9223    0.0000 C   0  0  1  0  0  0
    1.7559   -3.3354    0.0000 C   0  0
    2.4707   -2.9234    0.0000 C   0  0
    2.4713   -2.0984    0.0000 C   0  0  2  0  0  0
    1.7571   -1.6854    0.0000 C   0  0
    1.0424   -2.0973    0.0000 C   0  0  1  0  0  0
   -0.1000   -1.9167    0.0000 O   0  0
    1.0430   -4.5703    0.0000 C   0  0
    1.0375   -3.7458    0.0000 C   0  0
    1.6208   -4.3292    0.0000 C   0  0
    1.4500   -5.2792    0.0000 N   0  0
   -1.8143   -2.9205    0.0000 O   0  0
    3.1861   -1.6864    0.0000 O   0  0
   -2.5333   -3.3250    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12  7  1  0
  5  7  1  0
  6  1  1  0
 12 13  1  0
  6 13  1  0
  4 14  1  0
  1  2  2  0
  7 15  1  1
  2  3  1  0
 15 16  1  0
  3  4  2  0
 14 17  1  0
 16 17  1  0
  4  5  1  0
  1 18  1  0
  5  6  2  0
 10 19  1  6
  7  8  1  0
 18 20  1  0
  8  9  2  0
M  END
> <Source_Id>
C12173

> <Synonyms>
Norgalanthamine
 Epinorgalanthamine
 N-Demethylgalanthamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norgalanthamine

> <Canonical_Smiles>
COc1ccc2CNCC[C@]34C=C[C@@H](O)C[C@H]3Oc1c24

> <MMDid>
9042

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   17.2587  -13.9545    0.0000 C   0  0  1  0  0  0
   16.5891  -14.3415    0.0000 C   0  0
   17.9208  -14.3449    0.0000 C   0  0  1  0  0  0
   17.9380  -13.5511    0.0000 C   0  0  2  0  0  0
   17.2236  -13.1194    0.0000 C   0  0
   16.5891  -15.1147    0.0000 C   0  0
   15.9159  -13.9580    0.0000 C   0  0
   17.9208  -15.1181    0.0000 N   0  0
   18.5871  -13.9614    0.0000 C   0  0
   18.6043  -14.7036    0.0000 C   0  0
   19.5120  -14.0407    0.0000 O   0  0
   17.9208  -12.8056    0.0000 C   0  0
   17.2512  -15.4974    0.0000 C   0  0
   15.9228  -15.5009    0.0000 C   0  0
   15.2462  -14.3484    0.0000 C   0  0
   18.5871  -13.1884    0.0000 C   0  0  1  0  0  0
   15.2497  -15.1147    0.0000 C   0  0
   14.5180  -14.1097    0.0000 O   0  0
   19.2775  -12.7884    0.0000 O   0  0
   14.5214  -15.3491    0.0000 O   0  0
   14.0732  -14.7311    0.0000 C   0  0
   19.9643  -13.1815    0.0000 C   0  0
   17.2489  -16.2663    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  1
  5 12  2  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  9 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  1
 17 20  1  0
 18 21  1  0
 19 22  1  0
  8 10  1  6
  8 13  1  0
 12 16  1  0
 15 17  1  0
 20 21  1  0
 13 23  1  0
M  END
> <Source_Id>
C12174

> <Synonyms>
Haemanthidine
 Hemanthidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Haemanthidine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c4cc5OCOc5cc4C3O

> <MMDid>
9043

> <Molecular_Formula>
C17H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.126324

$$$$

  SciTegic01210910582D

 46 48  0  0  1  0            999 V2000
   15.9534  -15.7987    0.0000 C   0  0
   15.2694  -16.1903    0.0000 C   0  0
   15.9638  -15.0153    0.0000 C   0  0
   16.6223  -16.2006    0.0000 C   0  0
   14.5888  -15.7166    0.0000 C   0  0
   15.2694  -16.9771    0.0000 C   0  0
   16.6395  -14.6340    0.0000 C   0  0
   15.2901  -14.5823    0.0000 C   0  0
   17.3140  -15.8125    0.0000 C   0  0
   16.6154  -16.9875    0.0000 O   0  0
   14.6129  -14.9498    0.0000 C   0  0
   15.8217  -17.5377    0.0000 O   0  0
   17.3140  -15.0291    0.0000 C   0  0
   16.6499  -13.8437    0.0000 O   0  0
   15.3142  -13.8127    0.0000 O   0  0
   14.6026  -14.1630    0.0000 C   0  0
   12.5366  -16.9744    0.0000 C   0  0
   17.9981  -14.6478    0.0000 N   0  0
   12.5366  -16.1834    0.0000 C   0  0
   18.0050  -13.8644    0.0000 C   0  0
   13.2663  -15.7918    0.0000 C   0  0
   18.6848  -13.4859    0.0000 C   0  0
   17.3312  -13.4694    0.0000 O   0  0
   13.2870  -15.0256    0.0000 C   0  0  1  0  0  0
   18.6951  -12.7060    0.0000 C   0  0
   13.9599  -14.5444    0.0000 C   0  0  2  0  0  0
   12.5953  -14.6340    0.0000 O   0  0
   18.0291  -12.3040    0.0000 C   0  0
   13.9737  -13.7748    0.0000 C   0  0  2  0  0  0
   13.2766  -14.1492    0.0000 C   0  0
   17.3485  -12.6888    0.0000 C   0  0
   14.6543  -13.4073    0.0000 C   0  0  1  0  0  0
   13.2870  -13.3797    0.0000 O   0  0
   16.6775  -12.2867    0.0000 C   0  0  1  0  0  0
   14.6681  -12.6377    0.0000 C   0  0  1  0  0  0
   13.9634  -13.0156    0.0000 C   0  0
   16.0045  -12.6646    0.0000 C   0  0  1  0  0  0
   16.6706  -11.4965    0.0000 C   0  0
   15.3453  -12.2626    0.0000 C   0  0  1  0  0  0
   13.9737  -12.2350    0.0000 O   0  0
   15.9873  -13.4384    0.0000 O   0  0
   15.3418  -11.4690    0.0000 C   0  0
   19.3797  -13.9022    0.0000 C   0  0
   12.5583  -15.3875    0.0000 C   0  0
   11.9583  -17.5417    0.0000 C   0  0
   13.8875  -16.1125    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 13 18  1  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 22 25  2  0
 24 26  1  0
 24 27  1  6
 25 28  1  0
 26 29  1  0
 26 30  1  6
 28 31  2  0
 29 32  1  0
 29 33  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  1
 34 37  1  0
 34 38  1  1
 35 39  1  0
 35 40  1  6
 37 41  1  6
 39 42  1  6
  8 11  1  0
  9 13  2  0
 37 39  1  0
 22 43  1  0
  1  2  1  0
 21 44  1  0
  1  3  2  0
 17 45  1  0
  1  4  1  0
  5 46  1  0
 17  6  1  0
M  END
> <Source_Id>
C12176
LMPK05000006

> <Synonyms>
Proansamycin X
LMPK05000006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Proansamycin X

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(=C3C(=O)\C(=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)O)C2=O

> <MMDid>
9044

> <Molecular_Formula>
C35H47NO10

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.319999

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
   29.0830   -1.7654    0.0000 C   0  0
   28.2561   -1.7639    0.0000 C   0  0
   29.4883   -2.4808    0.0000 C   0  0  2  0  0  0
   29.4899   -1.0512    0.0000 C   0  0
   27.7250   -1.1318    0.0000 C   0  0  1  0  0  0
   30.3083   -2.4856    0.0000 C   0  0
   29.0781   -3.1847    0.0000 O   0  0
   27.7414   -0.1485    0.0000 C   0  0  2  0  0  0
   26.9398   -1.3826    0.0000 C   0  0
   30.7229   -1.7750    0.0000 C   0  0
   28.4533    0.2363    0.0000 C   0  0
   31.5463   -1.7799    0.0000 N   0  0
   30.3064   -1.0561    0.0000 O   0  0
   28.4304    1.0287    0.0000 C   0  0
   31.9532   -1.0727    0.0000 C   0  0
   29.1493    1.4382    0.0000 C   0  0  1  0  0  0
   31.9752   -0.2562    0.0000 C   0  0
   32.6569   -1.4967    0.0000 C   0  0
   29.8642    1.0169    0.0000 C   0  0
   29.1472    2.2687    0.0000 O   0  0
   32.6942    0.1465    0.0000 C   0  0
   33.3757   -1.1052    0.0000 C   0  0
   30.5831    1.4195    0.0000 C   0  0
   33.3943   -0.2852    0.0000 C   0  0
   32.7094    0.9699    0.0000 C   0  0
   34.0829   -1.5155    0.0000 O   0  0
   31.2902    0.9947    0.0000 C   0  0
   32.0055    1.3904    0.0000 C   0  0
   32.0070    2.2174    0.0000 C   0  0
   27.0208    0.2667    0.0000 O   0  0
   27.7112    1.4330    0.0000 O   0  0
   28.4292    2.6833    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  5  8  1  0
  5  9  1  6
  6 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
 16 20  1  6
 17 21  1  0
 18 22  2  0
 19 23  2  0
 21 24  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 25 28  1  0
 28 29  1  0
 22 24  1  0
 27 28  2  0
  8 30  1  1
  1  2  2  0
 14 31  2  0
  1  3  1  0
 20 32  1  0
M  END
> <Source_Id>
C12177

> <Synonyms>
Proansamitocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Proansamitocin

> <Canonical_Smiles>
CO[C@@H]1\C=C\C=C(/C)\Cc2cc(O)cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@@H](O)CC1=O)\C)c2

> <MMDid>
9045

> <Molecular_Formula>
C25H33NO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.230789

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    6.0125   -7.3375    0.0000 C   0  0  2  0  0  0
    6.7291   -6.9208    0.0000 C   0  0  2  0  0  0
    6.7245   -6.0913    0.0000 C   0  0
    6.0033   -5.6784    0.0000 C   0  0  1  0  0  0
    5.2866   -6.0992    0.0000 C   0  0
    5.2912   -6.9288    0.0000 C   0  0
    4.5787   -8.9958    0.0000 C   0  0
    4.5787   -7.3375    0.0000 C   0  0
    5.2949   -7.7542    0.0000 C   0  0
    5.2913   -8.5833    0.0000 C   0  0
    6.0082   -8.9988    0.0000 C   0  0
    6.7286   -8.5894    0.0000 O   0  0
    6.7321   -7.7603    0.0000 C   0  0  1  0  0  0
    3.8584   -8.5833    0.0000 C   0  0
    3.8608   -7.7525    0.0000 C   0  0
    3.0711   -7.4905    0.0000 O   0  0
    2.5833   -8.1621    0.0000 C   0  0
    3.0672   -8.8364    0.0000 O   0  0
    5.9988   -4.8493    0.0000 O   0  0
    5.4125   -9.5833    0.0000 O   0  0
    6.5916   -9.5833    0.0000 O   0  0
    7.5583   -6.9208    0.0000 N   0  0
    7.5542   -7.7500    0.0000 C   0  0
    8.1474   -6.3347    0.0000 C   0  0
    6.7150   -4.4328    0.0000 C   0  0
 13 12  1  6
 13  1  1  0
  1  9  1  1
  1  2  1  0
 14  7  2  0
  7 10  1  0
  9  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8 15  2  0
  4 19  1  1
  2  3  1  6
 11 20  1  0
  3  4  1  0
 11 21  1  0
  4  5  1  0
  5  6  2  0
  2 22  1  0
 13 23  1  0
  1  6  1  0
 22 23  1  0
  9 10  2  0
 22 24  1  0
 10 11  1  0
 11 12  1  0
 19 25  1  0
M  END
> <Source_Id>
C12178

> <Synonyms>
3-Epimacronine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Epimacronine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N(C)C[C@@H]3OC(O)(O)c4cc5OCOc5cc4[C@@]23C=C1

> <MMDid>
9046

> <Molecular_Formula>
C18H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.136889

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   17.6625  -14.3750    0.0000 C   0  0  2  0  0  0
   18.3750  -13.9583    0.0000 C   0  0  2  0  0  0
   18.3704  -13.1330    0.0000 C   0  0
   17.6533  -12.7242    0.0000 C   0  0  1  0  0  0
   16.9408  -13.1409    0.0000 C   0  0
   16.9454  -13.9663    0.0000 C   0  0
   16.2371  -16.0250    0.0000 C   0  0
   16.2371  -14.3750    0.0000 C   0  0
   16.9491  -14.7875    0.0000 C   0  0
   16.9455  -15.6125    0.0000 C   0  0
   17.6582  -16.0280    0.0000 C   0  0
   18.3745  -15.6186    0.0000 O   0  0
   18.3780  -14.7936    0.0000 C   0  0  1  0  0  0
   15.5209  -15.6125    0.0000 C   0  0
   15.5233  -14.7858    0.0000 C   0  0
   14.7378  -14.5280    0.0000 O   0  0
   14.2500  -15.1954    0.0000 C   0  0
   14.7339  -15.8656    0.0000 O   0  0
   17.6488  -11.8993    0.0000 O   0  0
   19.2000  -13.9583    0.0000 N   0  0
   19.1959  -14.7833    0.0000 C   0  0
   18.3609  -11.4828    0.0000 C   0  0
   19.7849  -13.3764    0.0000 C   0  0
   18.9584  -15.3750    0.0000 O   0  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  9  1  1
  1  2  1  0
 14  7  2  0
  7 10  1  0
  9  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8 15  2  0
  4 19  1  1
  2  3  1  6
  2 20  1  0
 13 21  1  0
  3  4  1  0
 20 21  1  0
  4  5  1  0
 19 22  1  0
  5  6  2  0
 20 23  1  0
  1  6  1  0
 13 24  1  1
M  END
> <Source_Id>
C12179

> <Synonyms>
Tazettine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tazettine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N(C)C[C@]3(O)OCc4cc5OCOc5cc4[C@@]23C=C1

> <MMDid>
9047

> <Molecular_Formula>
C18H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.141974

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   18.3254  -18.0837    0.0000 C   0  0  1  0  0  0
   17.6599  -18.4665    0.0000 C   0  0
   18.9875  -18.4699    0.0000 C   0  0  1  0  0  0
   19.0047  -17.6803    0.0000 C   0  0
   18.2944  -17.2527    0.0000 C   0  0
   17.6599  -19.2355    0.0000 C   0  0
   16.9909  -18.0872    0.0000 C   0  0
   18.9875  -19.2389    0.0000 N   0  0
   19.6496  -18.0906    0.0000 C   0  0
   19.6668  -18.8286    0.0000 C   0  0
   18.9875  -16.9389    0.0000 C   0  0
   18.3220  -19.6182    0.0000 C   0  0
   16.9978  -19.6217    0.0000 C   0  0
   16.3254  -18.4734    0.0000 C   0  0
   19.6496  -17.3217    0.0000 C   0  0  1  0  0  0
   16.3289  -19.2355    0.0000 C   0  0
   20.3358  -16.9217    0.0000 O   0  0
   15.6047  -19.4699    0.0000 O   0  0
   15.6577  -18.0910    0.0000 O   0  0
   14.9927  -18.4780    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  2  0
  9 15  1  0
 13 16  2  0
 15 17  1  1
 16 18  1  0
  8 10  1  6
  8 12  1  0
 11 15  1  0
 14 16  1  0
 14 19  1  0
  1  2  1  0
 19 20  1  0
M  END
> <Source_Id>
C12180

> <Synonyms>
(-)-8-Demethylmaritidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-8-Demethylmaritidine

> <Canonical_Smiles>
COc1cc2c(CN3CC[C@@]24C=C[C@@H](O)C[C@H]34)cc1O

> <MMDid>
9048

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   17.2245  -18.3500    0.0000 C   0  0
   17.2245  -16.7000    0.0000 C   0  0
   20.0779  -16.7147    0.0000 C   0  0
   20.0847  -15.8919    0.0000 C   0  0
   19.3755  -15.4747    0.0000 C   0  0
   18.6595  -15.8802    0.0000 C   0  0
   16.5083  -17.9375    0.0000 C   0  0
   16.5064  -17.1122    0.0000 C   0  0
   15.7209  -16.8590    0.0000 O   0  0
   15.2375  -17.5278    0.0000 C   0  0
   15.7241  -18.1944    0.0000 O   0  0
   17.9330  -17.1125    0.0000 C   0  0
   17.9330  -17.9375    0.0000 C   0  0
   18.6475  -18.3500    0.0000 C   0  0
   19.3619  -17.9375    0.0000 N   0  0
   19.3619  -17.1125    0.0000 C   0  0
   18.6475  -16.7000    0.0000 C   0  0
   20.0764  -18.3500    0.0000 C   0  0
   18.6475  -19.1750    0.0000 O   0  0
  1 13  2  0
 12  2  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 16  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 17  1  0
  2  8  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
  7  1  1  0
 14 19  1  0
M  END
> <Source_Id>
C12181

> <Synonyms>
Ismine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ismine

> <Canonical_Smiles>
CNc1ccccc1c2cc3OCOc3cc2CO

> <MMDid>
9049

> <Molecular_Formula>
C15H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.105194

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
    9.8995  -11.1958    0.0000 C   0  0
    9.8995   -9.5375    0.0000 C   0  0
   12.7696   -9.5522    0.0000 C   0  0
   12.7764   -8.7252    0.0000 C   0  0
   12.0630   -8.3038    0.0000 C   0  0
   11.3428   -8.7136    0.0000 C   0  0
    9.1833  -10.7792    0.0000 C   0  0
    9.1814   -9.9497    0.0000 C   0  0
    8.3918   -9.6965    0.0000 O   0  0
    7.9042  -10.3695    0.0000 C   0  0
    8.3949  -11.0402    0.0000 O   0  0
   10.6122   -9.9500    0.0000 C   0  0
   10.6122  -10.7792    0.0000 C   0  0
   11.3308  -11.1958    0.0000 C   0  0
   12.0494  -10.7792    0.0000 N   0  0
   12.0494   -9.9500    0.0000 C   0  0
   11.3308   -9.5375    0.0000 C   0  0
  7  1  2  0
  1 13  1  0
 12  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 16  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 17  1  0
  2  8  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <Source_Id>
C12182

> <Synonyms>
Trisphaeridine
 Trispheridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trisphaeridine

> <Canonical_Smiles>
C1Oc2cc3cnc4ccccc4c3cc2O1

> <MMDid>
9050

> <Molecular_Formula>
C14H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.063329

$$$$

  SciTegic01210910582D

 33 38  0  0  1  0            999 V2000
   17.8796  -17.5926    0.0000 C   0  0  1  0  0  0
   16.4383  -17.6236    0.0000 C   0  0
   15.7348  -18.0581    0.0000 C   0  0
   18.7314  -18.4064    0.0000 C   0  0
   18.7141  -17.5719    0.0000 N   0  0
   17.8624  -16.7581    0.0000 C   0  0
   16.4245  -16.7926    0.0000 C   0  0
   15.7762  -19.7064    0.0000 C   0  0
   15.0348  -18.4857    0.0000 C   0  0
   19.4245  -17.1339    0.0000 C   0  0
   17.1383  -16.3615    0.0000 C   0  0  1  0  0  0
   15.0520  -19.3029    0.0000 C   0  0
   14.2555  -18.2512    0.0000 O   0  0
   17.1072  -15.5270    0.0000 O   0  0
   14.2796  -19.5753    0.0000 O   0  0
   13.7900  -18.9236    0.0000 C   0  0
   17.8072  -15.0891    0.0000 C   0  0
   16.4579  -18.4542    0.0000 C   0  0
   16.4762  -19.2788    0.0000 C   0  0
   17.1994  -19.6752    0.0000 C   0  0
   17.9043  -19.2472    0.0000 N   0  0
   17.8861  -18.4226    0.0000 C   0  0  1  0  0  0
   17.1629  -18.0262    0.0000 C   0  0  2  0  0  0
   18.6277  -19.6438    0.0000 C   0  0
   18.6460  -20.4686    0.0000 C   0  0
   19.3694  -20.8652    0.0000 C   0  0
   19.3846  -21.6871    0.0000 C   0  0
   20.1080  -22.0837    0.0000 C   0  0
   20.8132  -21.6555    0.0000 C   0  0
   20.7949  -20.8307    0.0000 C   0  0
   20.0715  -20.4341    0.0000 C   0  0
   21.5366  -22.0521    0.0000 O   0  0
   19.3263  -18.9780    0.0000 O   0  0
 13 16  1  0
 14 17  1  0
  4  5  1  0
  7 11  1  0
  9 12  1  0
 15 16  1  0
 23  1  1  0
 23  2  1  0
 18  3  1  0
 22  4  1  1
  1  5  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  1
  1  6  1  6
 21 24  1  0
  2  7  2  0
 24 25  1  0
 19  8  1  0
 25 26  1  0
  3  9  2  0
  5 10  1  0
  6 11  1  0
  8 12  2  0
  9 13  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 11 14  1  1
 29 32  1  0
 12 15  1  0
  4 33  2  0
M  END
> <Source_Id>
C12183

> <Synonyms>
Obliquine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Obliquine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)Cc5cc6OCOc6cc5[C@@]23C=C1

> <MMDid>
9051

> <Molecular_Formula>
C26H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.199823

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   18.3708  -18.9861    0.0000 C   0  0  2  0  0  0
   19.0811  -19.3930    0.0000 C   0  0  2  0  0  0
   17.6777  -19.3999    0.0000 C   0  0
   18.3639  -18.1689    0.0000 C   0  0  1  0  0  0
   19.1156  -20.1827    0.0000 N   0  0
   19.7984  -18.9551    0.0000 C   0  0
   17.6846  -20.2102    0.0000 C   0  0
   16.9673  -19.0033    0.0000 C   0  0
   19.0674  -17.7551    0.0000 C   0  0  2  0  0  0
   18.3949  -20.6068    0.0000 C   0  0
   20.1087  -20.2758    0.0000 C   0  0
   19.7811  -18.1551    0.0000 C   0  0  2  0  0  0
   20.4329  -19.5033    0.0000 C   0  0
   16.9949  -20.6240    0.0000 C   0  0
   16.2708  -19.4240    0.0000 C   0  0
   16.2846  -20.2309    0.0000 C   0  0
   15.5639  -20.6551    0.0000 O   0  0
   14.8398  -20.2482    0.0000 C   0  0
   20.4884  -17.7303    0.0000 O   0  0
   15.5489  -19.0247    0.0000 O   0  0
   14.8421  -19.4503    0.0000 C   0  0
   17.6461  -17.7623    0.0000 O   0  0
   19.0588  -16.9301    0.0000 O   0  0
   18.3417  -16.5167    0.0000 C   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  7 10  1  0
  9 12  1  0
 11 13  1  0
 15 16  1  0
 12 19  1  6
  1  2  1  0
 15 20  1  0
  1  3  1  6
 20 21  1  0
  1  4  1  0
  4 22  1  6
  2  5  1  1
  9 23  1  1
  2  6  1  0
 23 24  1  0
M  END
> <Source_Id>
C12184

> <Synonyms>
Narcissidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Narcissidine

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@@H]2[C@@H]3N(CC=C3[C@H]1O)Cc4cc(OC)c(OC)cc24

> <MMDid>
9052

> <Molecular_Formula>
C18H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.157624

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   17.6909  -17.9405    0.0000 C   0  0  2  0  0  0
   18.4909  -18.1302    0.0000 C   0  0
   17.0461  -18.4440    0.0000 C   0  0
   18.3875  -18.6371    0.0000 C   0  0
   18.8392  -18.8716    0.0000 C   0  0  1  0  0  0
   18.9565  -17.4543    0.0000 C   0  0
   17.0392  -19.2612    0.0000 C   0  0
   16.3427  -18.0474    0.0000 C   0  0
   18.4772  -19.6026    0.0000 N   0  0
   19.6565  -18.9440    0.0000 C   0  0  1  0  0  0
   19.7737  -17.5267    0.0000 C   0  0
   17.6806  -19.7819    0.0000 C   0  0
   16.3427  -19.6681    0.0000 C   0  0
   15.6392  -18.4474    0.0000 C   0  0
   20.1254  -18.2681    0.0000 C   0  0  2  0  0  0
   15.6427  -19.2612    0.0000 C   0  0
   14.8634  -18.1991    0.0000 O   0  0
   20.9358  -18.3371    0.0000 O   0  0
   14.8703  -19.5233    0.0000 O   0  0
   14.3875  -18.8647    0.0000 C   0  0
   20.0064  -19.6911    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  5  2  1  6
  2  6  2  0
  3  7  2  0
  3  8  1  0
  9  4  1  6
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  6
 16 19  1  0
 17 20  1  0
  5  9  1  0
  9 12  1  0
 11 15  1  0
 14 16  1  0
 19 20  1  0
 10 21  1  1
M  END
> <Source_Id>
C12185

> <Synonyms>
Nangustine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nangustine

> <Canonical_Smiles>
O[C@H]1CC=C2[C@H]3CN(Cc4cc5OCOc5cc34)[C@H]2[C@@H]1O

> <MMDid>
9053

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   17.6909  -18.3238    0.0000 C   0  0  2  0  0  0
   18.4909  -18.5135    0.0000 C   0  0
   17.0461  -18.8273    0.0000 C   0  0
   18.3875  -19.0204    0.0000 C   0  0
   18.8392  -19.2549    0.0000 C   0  0  1  0  0  0
   18.9565  -17.8376    0.0000 C   0  0
   17.0392  -19.6445    0.0000 C   0  0
   16.3427  -18.4307    0.0000 C   0  0
   18.4772  -19.9859    0.0000 N   0  0
   19.6565  -19.3273    0.0000 C   0  0
   19.7737  -17.9100    0.0000 C   0  0  1  0  0  0
   17.6806  -20.1652    0.0000 C   0  0
   16.3427  -20.0514    0.0000 C   0  0
   15.6392  -18.8307    0.0000 C   0  0
   20.1254  -18.6514    0.0000 C   0  0  1  0  0  0
   20.2427  -17.2411    0.0000 O   0  0
   15.6427  -19.6445    0.0000 C   0  0
   14.8634  -18.5824    0.0000 O   0  0
   20.9358  -18.7204    0.0000 O   0  0
   14.8703  -19.9066    0.0000 O   0  0
   14.3875  -19.2480    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  9  4  1  6
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  1  6
 13 17  2  0
 14 18  1  0
 15 19  1  1
 17 20  1  0
 18 21  1  0
  5  9  1  0
  9 12  1  0
 11 15  1  0
 14 17  1  0
 20 21  1  0
M  END
> <Source_Id>
C12186

> <Synonyms>
Pancracine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pancracine

> <Canonical_Smiles>
O[C@H]1C[C@@H]2N3C[C@H](C2=C[C@@H]1O)c4cc5OCOc5cc4C3

> <MMDid>
9054

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.3875  -18.8277    0.0000 C   0  0  1  0  0  0
   19.0978  -19.2346    0.0000 C   0  0  2  0  0  0
   18.3806  -18.0105    0.0000 C   0  0  1  0  0  0
   19.1323  -20.0243    0.0000 N   0  0
   19.8151  -18.7967    0.0000 C   0  0
   19.0841  -17.5967    0.0000 C   0  0  2  0  0  0
   17.6565  -17.5898    0.0000 O   0  0
   18.4116  -20.4484    0.0000 C   0  0
   20.1254  -20.1174    0.0000 C   0  0
   19.7978  -17.9967    0.0000 C   0  0
   20.4496  -19.3449    0.0000 C   0  0
   19.0737  -16.7518    0.0000 O   0  0
   17.7013  -20.0518    0.0000 C   0  0
   17.6974  -19.2459    0.0000 C   0  0
   16.9974  -18.8463    0.0000 C   0  0
   16.3014  -19.2527    0.0000 C   0  0
   16.3053  -20.0587    0.0000 C   0  0
   17.0053  -20.4582    0.0000 C   0  0
   15.5849  -18.8437    0.0000 O   0  0
   15.5929  -20.4746    0.0000 O   0  0
   14.8764  -20.0656    0.0000 C   0  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  1
 13  8  1  0
  6 10  1  0
  9 11  1  0
  1  2  1  0
  1 14  1  6
  1  3  1  0
  2  4  1  1
  2  5  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3  6  1  0
 16 19  1  0
  3  7  1  6
 17 20  1  0
  4  8  1  0
 20 21  1  0
M  END
> <Source_Id>
C12187

> <Synonyms>
Pseudolycorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pseudolycorine

> <Canonical_Smiles>
COc1cc2CN3CCC4=C[C@H](O)[C@@H](O)[C@H]([C@H]34)c2cc1O

> <MMDid>
9055

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   17.0007  -18.3699    0.0000 C   0  0
   20.1421  -19.6424    0.0000 C   0  0
   20.4663  -18.8699    0.0000 C   0  0
   17.0283  -19.9906    0.0000 C   0  0
   16.3042  -18.7906    0.0000 C   0  0
   16.3180  -19.5975    0.0000 C   0  0
   15.5973  -20.0217    0.0000 O   0  0
   14.8732  -19.6148    0.0000 C   0  0
   15.5822  -18.3914    0.0000 O   0  0
   14.8625  -18.7958    0.0000 C   0  0
   19.8134  -18.3336    0.0000 C   0  0
   19.8061  -17.5225    0.0000 C   0  0
   19.1000  -17.1234    0.0000 C   0  0
   18.4013  -17.5352    0.0000 C   0  0
   19.1146  -18.7455    0.0000 C   0  0
   18.4091  -18.3463    0.0000 C   0  0
   17.7107  -18.7577    0.0000 C   0  0
   17.7177  -19.5682    0.0000 C   0  0
   18.4232  -19.9674    0.0000 C   0  0
   19.1217  -19.5561    0.0000 N   0  3
  5  9  1  0
 17  1  1  0
  9 10  1  0
 20  2  1  0
 11  3  1  0
 18  4  1  0
  1  5  2  0
 15 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  2  3  1  0
  5  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
C12188

> <Synonyms>
Vasconine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vasconine

> <Canonical_Smiles>
COc1cc2c[n+]3CCc4cccc(c2cc1OC)c34

> <MMDid>
9056

> <Molecular_Formula>
C17H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
266.118653

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
   12.4924  -11.3241    0.0000 C   0  0
   15.6504  -12.6050    0.0000 C   0  0
   15.9746  -11.8283    0.0000 C   0  0
   12.5200  -12.9532    0.0000 C   0  0
   14.5946   -9.2227    0.0000 O   0  0
   13.2065  -11.7160    0.0000 C   0  0
   13.2135  -12.5308    0.0000 C   0  0
   13.9232  -12.9300    0.0000 C   0  0
   14.6259  -12.5186    0.0000 N   0  3
   11.8055  -12.5601    0.0000 C   0  0
   11.7887  -11.7455    0.0000 C   0  0
   11.0086  -11.5111    0.0000 O   0  0
   10.5460  -12.1766    0.0000 C   0  0
   11.0358  -12.8265    0.0000 O   0  0
   13.9091  -11.3004    0.0000 C   0  0
   14.6141  -11.7038    0.0000 C   0  0
   15.3103  -11.2922    0.0000 C   0  0
   15.3055  -10.4816    0.0000 C   0  0
   14.6047  -10.0825    0.0000 C   0  0
   13.9044  -10.4898    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  9 16  1  0
  7  4  1  0
  1 11  2  0
 19  5  1  0
  4 10  2  0
  2  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6  1  1  0
  9  2  1  0
 17  3  1  0
 15  6  1  0
  6  7  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C12189

> <Synonyms>
Ungeremine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ungeremine

> <Canonical_Smiles>
Oc1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23

> <MMDid>
9057

> <Molecular_Formula>
C16H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
266.082268

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   16.9332   -7.4199    0.0000 C   0  0  1  0  0  0
   16.2366   -7.8441    0.0000 C   0  0
   16.9056   -6.5613    0.0000 C   0  0  1  0  0  0
   17.6746   -7.8199    0.0000 C   0  0  2  0  0  0
   16.2573   -8.6579    0.0000 C   0  0
   15.5194   -7.4544    0.0000 C   0  0
   17.6263   -6.1337    0.0000 C   0  0
   16.2780   -6.0061    0.0000 N   0  0
   17.6642   -8.6268    0.0000 O   0  0
   18.3918   -7.3786    0.0000 C   0  0
   15.5608   -9.0855    0.0000 C   0  0
   16.9711   -9.0510    0.0000 C   0  0
   14.8263   -7.8820    0.0000 C   0  0
   18.3677   -6.5372    0.0000 C   0  0
   17.4435   -5.3165    0.0000 C   0  0
   16.6091   -5.2337    0.0000 C   0  0
   15.5504   -6.4199    0.0000 C   0  0
   14.8435   -8.6924    0.0000 C   0  0
   16.9849   -9.8889    0.0000 O   0  0
   14.0780   -8.9579    0.0000 O   0  0
   14.1017   -7.4877    0.0000 O   0  0
   13.3833   -7.8958    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  2  0
 12 19  2  0
 18 20  1  0
  9 12  1  0
 10 14  1  0
 13 18  1  0
 15 16  1  0
 13 21  1  0
  1  2  1  1
 21 22  1  0
M  END
> <Source_Id>
C12190

> <Synonyms>
9-O-Demethylhomolycorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-O-Demethylhomolycorine

> <Canonical_Smiles>
COc1cc2[C@@H]3[C@@H](CC=C4CCN(C)[C@@H]34)OC(=O)c2cc1O

> <MMDid>
9058

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.8995  -14.7041    0.0000 C   0  0
   15.8995  -13.0958    0.0000 C   0  0
   16.5907  -13.5000    0.0000 C   0  0
   16.5872  -14.3041    0.0000 C   0  0
   17.2832  -14.7072    0.0000 C   0  0  1  0  0  0
   17.9827  -14.3102    0.0000 N   0  0
   15.2000  -14.3041    0.0000 C   0  0
   15.2025  -13.4984    0.0000 C   0  0
   14.4336  -13.2446    0.0000 O   0  0
   13.9583  -13.8954    0.0000 C   0  0
   14.4339  -14.5490    0.0000 O   0  0
   17.2903  -13.0989    0.0000 C   0  0  2  0  0  0
   17.9828  -13.5079    0.0000 C   0  0  2  0  0  0
   18.6821  -13.1106    0.0000 C   0  0
   18.6889  -12.3085    0.0000 C   0  0  1  0  0  0
   17.9963  -11.8997    0.0000 C   0  0
   17.2970  -12.2969    0.0000 C   0  0
   17.9833  -12.6917    0.0000 C   0  0
   18.6750  -13.9000    0.0000 C   0  0
   19.3858  -11.9103    0.0000 O   0  0
   20.0803  -12.3203    0.0000 C   0  0
   17.2797  -15.5114    0.0000 O   0  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 13  1  0
 12  3  1  0
  2  8  2  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  1  2  0
 12 18  1  6
  1  4  1  0
  6 19  1  6
 18 19  1  0
  3  2  1  0
 15 20  1  1
  7  8  1  0
 20 21  1  0
  8  9  1  0
  5 22  1  1
M  END
> <Source_Id>
C12191

> <Synonyms>
ent-6beta-Hydroxybuphanisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-6beta-Hydroxybuphanisine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N3CC[C@@]2(C=C1)c4cc5OCOc5cc4[C@@H]3O

> <MMDid>
9059

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   15.8995  -16.2250    0.0000 C   0  0
   15.8995  -14.6166    0.0000 C   0  0
   16.5907  -15.0208    0.0000 C   0  0
   16.5872  -15.8250    0.0000 C   0  0
   17.2832  -16.2281    0.0000 C   0  0  2  0  0  0
   17.9827  -15.8311    0.0000 N   0  0
   15.2000  -15.8250    0.0000 C   0  0
   15.2025  -15.0192    0.0000 C   0  0
   14.4336  -14.7655    0.0000 O   0  0
   13.9583  -15.4162    0.0000 C   0  0
   14.4339  -16.0698    0.0000 O   0  0
   17.2903  -14.6197    0.0000 C   0  0  2  0  0  0
   17.9828  -15.0287    0.0000 C   0  0  2  0  0  0
   18.6821  -14.6314    0.0000 C   0  0
   18.6889  -13.8294    0.0000 C   0  0  1  0  0  0
   17.9963  -13.4205    0.0000 C   0  0
   17.2970  -13.8178    0.0000 C   0  0
   17.9833  -14.2125    0.0000 C   0  0
   18.6750  -15.4208    0.0000 C   0  0
   19.3858  -13.4311    0.0000 O   0  0
   20.0803  -13.8412    0.0000 C   0  0
   17.2797  -17.0322    0.0000 O   0  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 13  1  0
 12  3  1  0
  2  8  2  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  1  2  0
 12 18  1  6
  1  4  1  0
  6 19  1  6
 18 19  1  0
  3  2  1  0
 15 20  1  1
  7  8  1  0
 20 21  1  0
  8  9  1  0
  5 22  1  6
M  END
> <Source_Id>
C12192

> <Synonyms>
ent-6alpha-Hydroxybuphanisine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-6alpha-Hydroxybuphanisine

> <Canonical_Smiles>
CO[C@H]1C[C@@H]2N3CC[C@@]2(C=C1)c4cc5OCOc5cc4[C@H]3O

> <MMDid>
9060

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 20 24  0  0  1  0            999 V2000
   16.2454  -16.4333    0.0000 C   0  0
   16.2454  -14.8250    0.0000 C   0  0
   16.9365  -15.2292    0.0000 C   0  0
   16.9330  -16.0333    0.0000 C   0  0
   17.6291  -16.4363    0.0000 C   0  0
   18.3286  -16.0394    0.0000 N   0  0
   15.5458  -16.0333    0.0000 C   0  0
   15.5483  -15.2275    0.0000 C   0  0
   14.7795  -14.9738    0.0000 O   0  0
   14.3042  -15.6246    0.0000 C   0  0
   14.7755  -16.2781    0.0000 O   0  0
   17.6361  -14.8281    0.0000 C   0  0  2  0  0  0
   18.3286  -15.2370    0.0000 C   0  0  2  0  0  0
   19.0279  -14.8397    0.0000 C   0  0
   19.0347  -14.0377    0.0000 C   0  0  1  0  0  0
   18.3421  -13.6289    0.0000 C   0  0
   17.6429  -14.0260    0.0000 C   0  0
   19.7317  -13.6395    0.0000 O   0  0
   18.3292  -14.4208    0.0000 C   0  0
   19.0208  -15.6292    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 13  1  0
 12  3  1  0
  2  8  2  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  1  2  0
 15 18  1  1
  1  4  1  0
 12 19  1  6
  3  2  1  0
  6 20  1  6
 19 20  1  0
M  END
> <Source_Id>
C12193

> <Synonyms>
Vittatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vittatine

> <Canonical_Smiles>
O[C@H]1C[C@@H]2N3CC[C@@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
9061

> <Molecular_Formula>
C16H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.120844

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   16.2537  -15.9917    0.0000 C   0  0
   16.2537  -14.4083    0.0000 C   0  0
   16.9407  -14.8042    0.0000 C   0  0
   16.9372  -15.5958    0.0000 C   0  0
   17.6207  -15.9947    0.0000 C   0  0
   18.3119  -15.6019    0.0000 N   0  0
   15.5667  -15.5958    0.0000 C   0  0
   15.5692  -14.8025    0.0000 C   0  0
   14.8128  -14.5530    0.0000 O   0  0
   14.3459  -15.1954    0.0000 C   0  0
   14.8088  -15.8406    0.0000 O   0  0
   17.6277  -14.4114    0.0000 C   0  0  2  0  0  0
   18.3119  -14.8120    0.0000 C   0  0  2  0  0  0
   18.9988  -14.4230    0.0000 C   0  0
   19.0056  -13.6294    0.0000 C   0  0  1  0  0  0
   18.3213  -13.2289    0.0000 C   0  0
   17.6345  -13.6219    0.0000 C   0  0
   19.6942  -13.2395    0.0000 O   0  0
   18.3125  -14.0083    0.0000 C   0  0
   18.9917  -15.2000    0.0000 C   0  0
   19.4250  -14.0000    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 13  1  0
 12  3  1  0
  2  8  2  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7  1  2  0
 15 18  1  1
  1  4  1  0
 12 19  1  6
  3  2  1  0
  6 20  1  6
 19 20  1  0
  7  8  1  0
 19 21  1  0
M  END
> <Source_Id>
C12194

> <Synonyms>
11-Hydroxyvittatine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Hydroxyvittatine

> <Canonical_Smiles>
O[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3

> <MMDid>
9062

> <Molecular_Formula>
C16H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.115759

$$$$

  SciTegic01210910582D

 21 25  0  0  1  0            999 V2000
   16.5917  -19.0208    0.0000 C   0  0
   16.5917  -19.8458    0.0000 C   0  0
   17.3079  -20.2583    0.0000 C   0  0
   17.3079  -18.6083    0.0000 C   0  0
   18.0199  -19.0208    0.0000 C   0  0
   18.0163  -19.8458    0.0000 C   0  0
   18.7290  -20.2614    0.0000 C   0  0
   19.4453  -19.8519    0.0000 N   0  0
   18.7361  -18.6114    0.0000 C   0  0  1  0  0  0
   19.4453  -19.0287    0.0000 C   0  0
   20.1613  -18.6231    0.0000 C   0  0
   20.1680  -17.8002    0.0000 C   0  0
   19.4588  -17.3830    0.0000 C   0  0  1  0  0  0
   18.7428  -17.7886    0.0000 C   0  0  2  0  0  0
   15.8774  -18.6080    0.0000 O   0  0
   15.8774  -20.2587    0.0000 O   0  0
   15.1583  -19.0125    0.0000 C   0  0
   15.1583  -19.8458    0.0000 C   0  0
   18.7375  -16.9625    0.0000 O   0  0
   19.4458  -18.1917    0.0000 C   0  0
   20.1542  -19.4333    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  5  6  2  0
  1 15  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 15 17  1  0
  8 10  1  0
 16 18  1  0
 13 19  1  1
  9  5  1  0
 14 19  1  1
  5  4  1  0
  9 20  1  1
  4  1  2  0
  8 21  1  1
 20 21  1  0
M  END
> <Source_Id>
C12195

> <Synonyms>
Zephyramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zephyramine

> <Canonical_Smiles>
COc1cc2CN3CC[C@@]4(C3CC[C@@H]5O[C@H]45)c2cc1OC

> <MMDid>
9063

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910582D

 55 65  0  0  1  0            999 V2000
   18.6532  -20.3875    0.0000 N   0  0
   17.9412  -19.9750    0.0000 C   0  0  2  0  0  0
   17.9437  -18.5480    0.0000 C   0  0
   17.1167  -18.5500    0.0000 C   0  0
   18.3542  -19.2645    0.0000 C   0  0
   17.2250  -21.2125    0.0000 C   0  0
   17.2250  -20.3875    0.0000 C   0  0
   16.5105  -19.9750    0.0000 C   0  0
   15.7961  -20.3875    0.0000 C   0  0
   15.7961  -21.2125    0.0000 C   0  0
   16.5105  -21.6250    0.0000 C   0  0
   18.6532  -21.2125    0.0000 C   0  0
   17.9392  -21.6215    0.0000 C   0  0
   17.9364  -22.4444    0.0000 C   0  0
   18.6476  -22.8582    0.0000 C   0  0
   19.3644  -21.6264    0.0000 C   0  0
   19.3581  -22.4455    0.0000 C   0  0
   20.0643  -22.8606    0.0000 C   0  0
   20.0770  -21.2223    0.0000 C   0  0
   20.7832  -21.6374    0.0000 C   0  0
   20.7814  -22.4586    0.0000 C   0  0
   21.5619  -22.7141    0.0000 O   0  0
   22.0459  -22.0507    0.0000 C   0  0
   21.5647  -21.3853    0.0000 O   0  0
   15.0816  -19.9750    0.0000 O   0  0
   16.5105  -19.1500    0.0000 O   0  0
   15.7083  -18.9333    0.0000 C   0  0
   14.3671  -20.3875    0.0000 C   0  0
   19.3680  -19.9755    0.0000 C   0  0
   18.5250  -17.9583    0.0000 O   0  0
   16.7000  -14.8417    0.0000 C   0  0
   17.4162  -14.4292    0.0000 C   0  0
   18.1282  -14.8417    0.0000 C   0  0
   18.1247  -15.6667    0.0000 C   0  0
   18.8374  -16.0822    0.0000 C   0  0
   18.8444  -14.4322    0.0000 C   0  0
   19.5571  -14.8478    0.0000 C   0  0
   19.5556  -15.6752    0.0000 C   0  0
   20.3421  -15.9324    0.0000 O   0  0
   20.8296  -15.2639    0.0000 C   0  0
   20.3445  -14.5935    0.0000 O   0  0
   17.4162  -16.0792    0.0000 C   0  0
   16.7000  -15.6667    0.0000 C   0  0
   16.7017  -17.3196    0.0000 C   0  0  2  0  0  0
   17.4170  -16.9057    0.0000 N   0  0
   15.9855  -16.9071    0.0000 C   0  0
   15.9861  -16.0823    0.0000 C   0  0
   15.2721  -15.6693    0.0000 C   0  0
   15.2709  -17.3190    0.0000 C   0  0
   14.5568  -16.9061    0.0000 C   0  0
   14.5558  -16.0785    0.0000 C   0  0
   13.7683  -15.8238    0.0000 O   0  0
   13.2829  -16.4940    0.0000 C   0  0
   13.7701  -17.1629    0.0000 O   0  0
   18.1319  -17.3174    0.0000 C   0  0
  3  5  1  0
  8 26  1  0
  2  5  1  1
 26 27  1  0
  1  2  1  0
 25 28  1  0
  2  7  1  0
  1 29  1  0
 12 13  2  0
  3 30  2  0
 13 14  1  0
 14 15  2  0
 31 43  1  0
 42 34  1  0
 33 32  1  0
 32 31  2  0
 15 17  1  0
 16 12  1  0
  6 13  1  0
 33 34  2  0
 34 35  1  0
 35 38  2  0
 37 36  2  0
 36 33  1  0
  4  3  1  0
 12  1  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 20 19  2  0
 19 16  1  0
  6  7  2  0
  7  8  1  0
 42 43  2  0
 43 47  1  0
 46 44  1  0
 44 45  1  0
 45 42  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 20 21  1  0
 46 47  2  0
 47 48  1  0
 48 51  2  0
 50 49  2  0
 49 46  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 11  6  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 50  1  0
  9 25  1  0
 45 55  1  0
 44  4  1  1
M  END
> <Source_Id>
C12196

> <Synonyms>
(+/-)-Bocconarborine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-Bocconarborine A

> <Canonical_Smiles>
COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]6N(C)c7c(ccc8cc9OCOc9cc78)c%10cc%11OCOc%11cc6%10)c2c1OC

> <MMDid>
9064

> <Molecular_Formula>
C44H36N2O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.242083

$$$$

  SciTegic01210910582D

 55 65  0  0  1  0            999 V2000
   18.6532  -20.3875    0.0000 N   0  0
   17.9412  -19.9750    0.0000 C   0  0  1  0  0  0
   17.9437  -18.5480    0.0000 C   0  0
   17.1167  -18.5500    0.0000 C   0  0
   18.3542  -19.2645    0.0000 C   0  0
   17.2250  -21.2125    0.0000 C   0  0
   17.2250  -20.3875    0.0000 C   0  0
   16.5105  -19.9750    0.0000 C   0  0
   15.7961  -20.3875    0.0000 C   0  0
   15.7961  -21.2125    0.0000 C   0  0
   16.5105  -21.6250    0.0000 C   0  0
   18.6532  -21.2125    0.0000 C   0  0
   17.9392  -21.6215    0.0000 C   0  0
   17.9364  -22.4444    0.0000 C   0  0
   18.6476  -22.8582    0.0000 C   0  0
   19.3644  -21.6264    0.0000 C   0  0
   19.3581  -22.4455    0.0000 C   0  0
   20.0643  -22.8606    0.0000 C   0  0
   20.0770  -21.2223    0.0000 C   0  0
   20.7832  -21.6374    0.0000 C   0  0
   20.7814  -22.4586    0.0000 C   0  0
   21.5619  -22.7141    0.0000 O   0  0
   22.0459  -22.0507    0.0000 C   0  0
   21.5647  -21.3853    0.0000 O   0  0
   15.0816  -19.9750    0.0000 O   0  0
   16.5105  -19.1500    0.0000 O   0  0
   15.7083  -18.9333    0.0000 C   0  0
   14.3671  -20.3875    0.0000 C   0  0
   19.3680  -19.9755    0.0000 C   0  0
   18.5250  -17.9583    0.0000 O   0  0
   16.7000  -14.8417    0.0000 C   0  0
   17.4162  -14.4292    0.0000 C   0  0
   18.1282  -14.8417    0.0000 C   0  0
   18.1247  -15.6667    0.0000 C   0  0
   18.8374  -16.0822    0.0000 C   0  0
   18.8444  -14.4322    0.0000 C   0  0
   19.5571  -14.8478    0.0000 C   0  0
   19.5556  -15.6752    0.0000 C   0  0
   20.3421  -15.9324    0.0000 O   0  0
   20.8296  -15.2639    0.0000 C   0  0
   20.3445  -14.5935    0.0000 O   0  0
   17.4162  -16.0792    0.0000 C   0  0
   16.7000  -15.6667    0.0000 C   0  0
   16.7017  -17.3196    0.0000 C   0  0  2  0  0  0
   17.4170  -16.9057    0.0000 N   0  0
   15.9855  -16.9071    0.0000 C   0  0
   15.9861  -16.0823    0.0000 C   0  0
   15.2721  -15.6693    0.0000 C   0  0
   15.2709  -17.3190    0.0000 C   0  0
   14.5568  -16.9061    0.0000 C   0  0
   14.5558  -16.0785    0.0000 C   0  0
   13.7683  -15.8238    0.0000 O   0  0
   13.2829  -16.4940    0.0000 C   0  0
   13.7701  -17.1629    0.0000 O   0  0
   18.1319  -17.3174    0.0000 C   0  0
  3  5  1  0
  8 26  1  0
  2  5  1  6
 26 27  1  0
  1  2  1  0
 25 28  1  0
  2  7  1  0
  1 29  1  0
 12 13  2  0
  3 30  2  0
 13 14  1  0
 14 15  2  0
 31 43  1  0
 42 34  1  0
 33 32  1  0
 32 31  2  0
 15 17  1  0
 16 12  1  0
  6 13  1  0
 33 34  2  0
 34 35  1  0
 35 38  2  0
 37 36  2  0
 36 33  1  0
  4  3  1  0
 12  1  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 20 19  2  0
 19 16  1  0
  6  7  2  0
  7  8  1  0
 42 43  2  0
 43 47  1  0
 46 44  1  0
 44 45  1  0
 45 42  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 20 21  1  0
 46 47  2  0
 47 48  1  0
 48 51  2  0
 50 49  2  0
 49 46  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 11  6  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 50  1  0
  9 25  1  0
 45 55  1  0
 44  4  1  1
M  END
> <Source_Id>
C12197

> <Synonyms>
(+/-)-Bocconarborine B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-Bocconarborine B

> <Canonical_Smiles>
COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]6N(C)c7c(ccc8cc9OCOc9cc78)c%10cc%11OCOc%11cc6%10)c2c1OC

> <MMDid>
9065

> <Molecular_Formula>
C44H36N2O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.242083

$$$$

  SciTegic01210910582D

 28 33  0  0  0  0            999 V2000
   17.0023  -13.6731    0.0000 C   0  0
   16.2886  -14.0839    0.0000 C   0  0
   17.7201  -14.0993    0.0000 C   0  0
   17.0162  -12.8515    0.0000 C   0  0
   16.2732  -14.9069    0.0000 C   0  0
   15.5722  -13.6591    0.0000 C   0  0
   18.4338  -13.6955    0.0000 C   0  0
   17.7131  -14.9279    0.0000 N   0  0
   17.7355  -12.4477    0.0000 C   0  0
   16.9910  -15.3331    0.0000 C   0  0
   14.8515  -14.0769    0.0000 C   0  0
   18.4477  -12.8683    0.0000 C   0  0
   19.1376  -14.1147    0.0000 C   0  0
   18.4309  -15.3402    0.0000 C   0  0
   19.1601  -12.4701    0.0000 C   0  0
   19.8555  -13.7053    0.0000 C   0  0
   19.8694  -12.8823    0.0000 C   0  0
   20.6308  -13.9746    0.0000 O   0  0
   20.6533  -12.6468    0.0000 O   0  0
   21.1271  -13.3170    0.0000 C   0  0
   15.5572  -15.3282    0.0000 C   0  0
   14.8445  -14.9055    0.0000 C   0  0
   14.2222  -15.4527    0.0000 O   0  0
   14.5504  -16.2135    0.0000 C   0  0
   15.3754  -16.1366    0.0000 O   0  0
   16.9809  -16.1580    0.0000 C   0  0
   17.6917  -16.5667    0.0000 C   0  0
   17.6875  -17.3917    0.0000 O   0  0
  3  8  1  0
  4  9  2  0
  5 21  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  8 10  1  0
  9 12  1  0
 11 22  1  0
 16 17  1  0
 19 20  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 10 26  1  0
  2  6  1  0
 26 27  1  0
  3  7  1  0
 27 28  1  0
M  END
> <Source_Id>
C12198

> <Synonyms>
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine

> <Canonical_Smiles>
CN1C(CCO)c2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
9066

> <Molecular_Formula>
C22H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.126324

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   16.5120  -20.1250    0.0000 C   0  0
   16.5120  -18.4750    0.0000 C   0  0
   17.2240  -18.8875    0.0000 C   0  0
   17.2205  -19.7125    0.0000 C   0  0
   17.9332  -20.1280    0.0000 C   0  0
   18.6494  -19.7186    0.0000 N   0  0
   15.7958  -19.7125    0.0000 C   0  0
   15.7939  -18.8872    0.0000 C   0  0
   15.0084  -18.6340    0.0000 O   0  0
   14.5250  -19.3028    0.0000 C   0  0
   15.0116  -19.9694    0.0000 O   0  0
   17.9403  -18.4781    0.0000 C   0  0
   18.6495  -18.8953    0.0000 C   0  0
   19.3654  -18.4897    0.0000 C   0  0
   19.3722  -17.6669    0.0000 C   0  0
   18.6630  -17.2497    0.0000 C   0  0
   17.9470  -17.6552    0.0000 C   0  0
   20.0900  -17.2603    0.0000 O   0  0
   20.8011  -17.6786    0.0000 C   0  0
  1  4  1  0
  3  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 13  1  0
 12  3  1  0
  2  8  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
  7  1  2  0
 18 19  1  0
M  END
> <Source_Id>
C12199

> <Synonyms>
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine
 3-Methoxy-3,4-dihydro-[1,3]-dioxolo-[4,5-j]-phenanthridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine

> <Canonical_Smiles>
COC1Cc2ncc3cc4OCOc4cc3c2C=C1

> <MMDid>
9067

> <Molecular_Formula>
C15H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.089544

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
   -0.6968  -16.7967    0.0000 C   0  0
   -0.6933  -15.9656    0.0000 C   0  0
    0.0205  -17.2139    0.0000 C   0  0  3  0  0  0
   -1.4106  -17.2104    0.0000 C   0  0
    0.0274  -15.5553    0.0000 C   0  0
   -1.4106  -15.5518    0.0000 C   0  0
    0.7412  -16.8001    0.0000 N   0  0
   -2.1312  -16.7967    0.0000 C   0  0
   -1.4140  -18.0380    0.0000 O   0  0
    0.7412  -15.9725    0.0000 C   0  0
    0.0343  -14.7311    0.0000 C   0  0
   -2.1312  -15.9656    0.0000 C   0  0
    1.4550  -17.2173    0.0000 C   0  0
   -2.8450  -17.2104    0.0000 O   0  0
   -2.1347  -18.4449    0.0000 C   0  0
    1.4584  -15.5656    0.0000 C   0  0
    0.7550  -14.3208    0.0000 C   0  0
   -3.5588  -16.7967    0.0000 C   0  0
    1.4688  -14.7415    0.0000 C   0  0
    2.1653  -15.9829    0.0000 C   0  0
    2.1860  -14.3346    0.0000 C   0  0
    2.8791  -15.5829    0.0000 C   0  0
    2.8894  -14.7587    0.0000 C   0  0
    3.6584  -15.8449    0.0000 O   0  0
    3.6757  -14.5173    0.0000 O   0  0
    4.1515  -15.1863    0.0000 C   0  0
    0.0182  -18.0389    0.0000 C   0  0
    0.7274  -18.4518    0.0000 C   0  0
    0.7307  -19.2768    0.0000 C   0  0
    1.4402  -18.0364    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  7 10  1  0
  8 12  1  0
 17 19  1  0
 22 23  1  0
 25 26  1  0
  3 27  1  4
  1  2  2  0
  1  3  1  0
 28 29  1  0
  1  4  1  0
 28 30  2  0
 27 28  1  0
M  END
> <Source_Id>
C12200

> <Synonyms>
(+/-)-6-Acetonyldihydrochelerythrine
 6-Acetonyl-5,6-dihydrochelerythrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-6-Acetonyldihydrochelerythrine

> <Canonical_Smiles>
COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)C(CC(=O)C)c2c1OC

> <MMDid>
9068

> <Molecular_Formula>
C24H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.157624

$$$$

  SciTegic01210910582D

 29 34  0  0  0  0            999 V2000
   16.9898  -17.0064    0.0000 C   0  0
   16.2761  -17.4172    0.0000 C   0  0
   17.7076  -17.4326    0.0000 C   0  0
   17.0037  -16.1848    0.0000 C   0  0
   16.2607  -18.2402    0.0000 C   0  0
   15.5597  -16.9924    0.0000 C   0  0
   18.4213  -17.0288    0.0000 C   0  0
   17.7006  -18.2612    0.0000 N   0  0
   17.7230  -15.7810    0.0000 C   0  0
   16.9785  -18.6664    0.0000 C   0  0  3  0  0  0
   14.8390  -17.4102    0.0000 C   0  0
   18.4352  -16.2016    0.0000 C   0  0
   19.1251  -17.4480    0.0000 C   0  0
   18.4184  -18.6735    0.0000 C   0  0
   19.1476  -15.8034    0.0000 C   0  0
   19.8430  -17.0386    0.0000 C   0  0
   19.8569  -16.2156    0.0000 C   0  0
   20.6183  -17.3079    0.0000 O   0  0
   20.6408  -15.9801    0.0000 O   0  0
   21.1146  -16.6503    0.0000 C   0  0
   15.5447  -18.6615    0.0000 C   0  0
   14.8320  -18.2388    0.0000 C   0  0
   14.2097  -18.7860    0.0000 O   0  0
   14.5379  -19.5468    0.0000 C   0  0
   15.3629  -19.4699    0.0000 O   0  0
   16.9684  -19.4914    0.0000 C   0  0
   17.6792  -19.9000    0.0000 C   0  0
   18.3943  -19.4887    0.0000 O   0  0
   17.6750  -20.7250    0.0000 C   0  0
  4  9  2  0
  5 21  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  8 10  1  0
  9 12  1  0
 11 22  1  0
 16 17  1  0
 19 20  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 10 26  1  4
  2  6  1  0
 26 27  1  0
  3  7  1  0
  3  8  1  0
 27 28  2  0
 27 29  1  0
M  END
> <Source_Id>
C12201

> <Synonyms>
(+/-)-6-Acetonyldihydrosanguinarine
 6-Acetonyl-5,6-dihydrosanguinarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-6-Acetonyldihydrosanguinarine

> <Canonical_Smiles>
CN1C(CC(=O)C)c2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
9069

> <Molecular_Formula>
C23H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.126324

$$$$

  SciTegic01210910582D

 26 26  0  0  1  0            999 V2000
   26.8853  -18.4402    0.0000 C   0  0  1  0  0  0
   26.8777  -17.6379    0.0000 C   0  0  2  0  0  0
   26.1941  -18.8466    0.0000 C   0  0  2  0  0  0
   26.1837  -17.2454    0.0000 C   0  0
   27.5517  -17.2419    0.0000 C   0  0
   26.1975  -19.6488    0.0000 C   0  0  1  0  0  0
   25.5133  -18.4609    0.0000 O   0  0
   26.1837  -16.4576    0.0000 C   0  0  2  0  0  0
   28.2326  -17.6276    0.0000 C   0  0
   25.4995  -20.0517    0.0000 C   0  0
   26.8743  -20.0372    0.0000 O   0  0
   25.4960  -16.0685    0.0000 C   0  0
   26.8570  -16.0651    0.0000 C   0  0
   24.7909  -19.6592    0.0000 C   0  0
   24.8227  -16.4576    0.0000 C   0  0
   25.4960  -15.2915    0.0000 O   0  0
   24.0790  -20.0483    0.0000 O   0  0
   24.7909  -18.8776    0.0000 O   0  0
   24.8227  -17.2454    0.0000 C   0  0
   23.3850  -19.6240    0.0000 C   0  0  1  0  0  0
   24.1315  -17.6379    0.0000 C   0  0
   23.3706  -18.7975    0.0000 C   0  0
   22.6973  -19.9992    0.0000 C   0  0
   24.1211  -18.4298    0.0000 C   0  0
   25.5070  -17.6829    0.0000 C   0  0
   27.5958  -18.8500    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  6
  8 12  1  0
  8 13  1  6
 10 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  1  0
 14 18  2  0
 15 19  2  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  6
 21 24  2  0
 22 24  1  0
  7 25  1  0
  1  2  1  0
  1 26  1  6
M  END
> <Source_Id>
C12202

> <Synonyms>
Platenolide A
 Platenolide I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Platenolide A

> <Canonical_Smiles>
CC[C@H]1C[C@@H](C)C(=O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O

> <MMDid>
9070

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   30.4614  -14.6207    0.0000 N   0  0
   29.9238  -16.8771    0.0000 C   0  0  1  0  0  0
   28.1909  -14.6207    0.0000 C   0  0
   30.4614  -13.3052    0.0000 C   0  0
   29.5277  -18.1008    0.0000 C   0  0  1  0  0  0
   28.8487  -16.0990    0.0000 O   0  0
   28.1909  -13.3052    0.0000 C   0  0
   27.0450  -15.2857    0.0000 N   0  0
   29.3297  -12.6474    0.0000 N   0  0
   28.1978  -18.1008    0.0000 C   0  0  1  0  0  0
   30.2915  -19.1547    0.0000 O   0  0
   27.7876  -16.8629    0.0000 C   0  0  1  0  0  0
   27.0450  -12.6544    0.0000 C   0  0
   25.9204  -14.6207    0.0000 C   0  0
   27.5331  -19.0345    0.0000 O   0  0
   26.5710  -16.4809    0.0000 C   0  0
   25.9204  -13.3052    0.0000 N   0  0
   27.0450  -11.3682    0.0000 N   0  0
   26.1538  -19.0273    0.0000 P   0  0
   24.7957  -17.3156    0.0000 O   0  0
   26.2062  -17.7897    0.0000 O   0  0
   24.8806  -19.0557    0.0000 O   0  0
   26.2096  -20.3289    0.0000 O   0  0
   22.7161  -17.2973    0.0000 P   0  0
   22.7161  -20.0955    0.0000 O   0  0
   22.7303  -15.9816    0.0000 O   0  0
   21.4077  -17.2762    0.0000 O   0  0
   22.7233  -22.7478    0.0000 P   0  0
   24.0812  -22.7195    0.0000 O   0  0
   22.7486  -24.2828    0.0000 O   0  0
   21.4147  -22.7267    0.0000 O   0  0
   25.1990  -22.0689    0.0000 C   0  0
   26.3234  -22.7195    0.0000 C   0  0
   27.4553  -22.0689    0.0000 C   0  0
   26.3093  -23.8795    0.0000 C   0  0
   26.3023  -21.3756    0.0000 C   0  0
   28.5798  -22.7195    0.0000 C   0  0
   27.4553  -20.7674    0.0000 O   0  0
   29.7045  -22.0689    0.0000 N   0  0
   28.5798  -24.0211    0.0000 O   0  0
   30.8292  -22.7195    0.0000 C   0  0
   31.9538  -22.0689    0.0000 C   0  0
   33.0855  -22.7195    0.0000 C   0  0
   34.2103  -22.0689    0.0000 N   0  0
   33.0855  -24.0211    0.0000 O   0  0
   35.3347  -22.7195    0.0000 C   0  0
   36.4593  -22.0689    0.0000 C   0  0
   37.5841  -22.7195    0.0000 S   0  0
   38.7158  -22.0689    0.0000 C   0  0
   39.8404  -22.7195    0.0000 C   0  0
   38.7158  -20.7674    0.0000 O   0  0
   40.9651  -22.0689    0.0000 C   0  0
   42.0895  -22.7195    0.0000 C   0  0
   43.2073  -22.0759    0.0000 C   0  0
   42.0895  -24.0211    0.0000 C   0  0
   44.3390  -22.7195    0.0000 C   0  0
   43.2143  -24.6789    0.0000 C   0  0
   44.3390  -24.0211    0.0000 C   0  0
   45.4636  -22.0617    0.0000 O   0  0
   45.4706  -24.6647    0.0000 O   0  0
   43.2143  -25.9818    0.0000 O   0  0
   45.4636  -20.6617    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 56 58  2  0
 56 59  1  0
 58 60  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 57 58  1  0
 57 61  1  0
 59 62  1  0
M  END
> <Source_Id>
C12203
DB03923

> <Synonyms>
5-Hydroxyferuloyl-CoA
Feruloyl Coenzyme A

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5-Hydroxyferuloyl-CoA

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)cc(O)c1O

> <MMDid>
9071

> <Molecular_Formula>
C31H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
959.157475

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   14.7000  -19.6000    0.0000 C   0  0
   14.7000  -21.0000    0.0000 C   0  0
   15.9124  -21.7000    0.0000 C   0  0
   17.1249  -21.0000    0.0000 C   0  0
   17.1249  -19.6000    0.0000 C   0  0
   15.9124  -18.9000    0.0000 C   0  0
   13.4876  -18.9000    0.0000 C   0  0
   12.2921  -19.5904    0.0000 C   0  0
   11.1047  -18.9049    0.0000 C   0  0
   11.1047  -17.5049    0.0000 O   0  0
   18.3560  -18.8890    0.0000 O   0  0
   18.3560  -21.7110    0.0000 O   0  0
   15.9124  -23.0998    0.0000 O   0  0
   18.3560  -17.4890    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
  4 12  1  0
  3 13  1  0
 11 14  1  0
M  END
> <Source_Id>
C12204

> <Synonyms>
5-Hydroxyconiferaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyconiferaldehyde

> <Canonical_Smiles>
COc1cc(\C=C\C=O)cc(O)c1O

> <MMDid>
9072

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   22.4000  -23.3100    0.0000 C   0  0
   22.4000  -24.7100    0.0000 C   0  0
   23.6124  -25.4100    0.0000 C   0  0
   24.8249  -24.7100    0.0000 C   0  0
   24.8249  -23.3100    0.0000 C   0  0
   23.6124  -22.6100    0.0000 C   0  0
   21.1876  -22.6100    0.0000 C   0  0
   19.9921  -23.3004    0.0000 C   0  0
   18.8047  -22.6149    0.0000 C   0  0
   18.8047  -21.2149    0.0000 O   0  0
   26.0560  -22.5990    0.0000 O   0  0
   26.0560  -21.1990    0.0000 C   0  0
   26.0560  -25.4210    0.0000 O   0  0
   23.6124  -26.8098    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
  4 13  1  0
  3 14  1  0
M  END
> <Source_Id>
C12205

> <Synonyms>
5-Hydroxyconiferyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyconiferyl alcohol

> <Canonical_Smiles>
COc1cc(\C=C\CO)cc(O)c1O

> <MMDid>
9073

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   34.0294  -18.6257    0.0000 C   0  0
   34.0294  -20.0261    0.0000 C   0  0
   35.2422  -20.7263    0.0000 C   0  0
   36.4550  -20.0261    0.0000 C   0  0
   36.4550  -18.6257    0.0000 C   0  0
   35.2422  -17.9255    0.0000 C   0  0
   37.6865  -17.9145    0.0000 O   0  0
   37.6865  -20.7373    0.0000 O   0  0
   32.8166  -17.9255    0.0000 C   0  0
   31.6208  -18.6161    0.0000 C   0  0
   30.4330  -17.9304    0.0000 C   0  0
   30.4330  -16.5300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C12206

> <Synonyms>
Caffeyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caffeyl alcohol

> <Canonical_Smiles>
OC\C=C\c1ccc(O)c(O)c1

> <MMDid>
9074

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910582D

 24 25  0  0  1  0            999 V2000
   26.4600  -19.5300    0.0000 C   0  0
   26.4600  -20.9300    0.0000 C   0  0
   27.6724  -21.6300    0.0000 C   0  0
   28.8849  -20.9300    0.0000 C   0  0
   28.8849  -19.5300    0.0000 C   0  0
   27.6724  -18.8300    0.0000 C   0  0
   30.1160  -21.6410    0.0000 O   0  0
   25.2476  -18.8300    0.0000 C   0  0
   24.0521  -19.5204    0.0000 C   0  0
   22.8647  -18.8349    0.0000 C   0  0
   21.6735  -19.5229    0.0000 O   0  0
   22.8645  -17.4302    0.0000 O   0  0
   20.4840  -18.8362    0.0000 C   0  0  2  0  0  0
   20.4838  -17.4302    0.0000 C   0  0
   19.2713  -16.7304    0.0000 C   0  0  1  0  0  0
   18.0590  -17.4305    0.0000 C   0  0
   18.0591  -18.8365    0.0000 C   0  0  2  0  0  0
   19.2716  -19.5363    0.0000 C   0  0  1  0  0  0
   20.4838  -16.0304    0.0000 C   0  0
   18.0589  -16.0304    0.0000 O   0  0
   20.4838  -14.6304    0.0000 O   0  0
   21.7155  -16.7418    0.0000 O   0  0
   16.8502  -19.5346    0.0000 O   0  0
   19.2717  -20.9298    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 11  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 15 19  1  1
 15 20  1  6
 19 21  1  0
 19 22  2  0
 17 23  1  6
 18 24  1  6
M  END
> <Source_Id>
C12208

> <Synonyms>
p-Coumaroyl quinic acid
 trans-5-O-(4-Coumaroyl)-D-quinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Coumaroyl quinic acid

> <Canonical_Smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(=O)O

> <MMDid>
9075

> <Molecular_Formula>
C16H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.10017

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   31.1165  -25.1041    0.0000 C   0  0  2  0  0  0
   32.4632  -24.6633    0.0000 N   0  0
   30.0292  -24.2986    0.0000 O   0  0
   30.7050  -26.4742    0.0000 C   0  0  1  0  0  0
   33.5097  -25.5915    0.0000 C   0  0
   32.7510  -23.2932    0.0000 C   0  0
   28.8823  -25.1332    0.0000 C   0  0  1  0  0  0
   29.3056  -26.4742    0.0000 C   0  0  1  0  0  0
   31.5280  -27.6024    0.0000 O   0  0
   34.8564  -25.1509    0.0000 N   0  0
   33.2338  -26.9618    0.0000 O   0  0
   34.0802  -22.8395    0.0000 C   0  0
   27.5473  -24.7041    0.0000 C   0  0
   28.4708  -27.5966    0.0000 O   0  0
   35.1383  -23.7747    0.0000 C   0  0
   26.5535  -25.6805    0.0000 O   0  0
   36.4734  -23.3398    0.0000 O   0  0
   25.1541  -25.6805    0.0000 P   0  0
   23.7547  -25.6805    0.0000 O   0  0
   25.1483  -27.0797    0.0000 O   0  0
   25.1483  -24.2809    0.0000 O   0  0
   22.3611  -25.6746    0.0000 P   0  0
   20.9559  -25.6746    0.0000 O   0  0
   22.3494  -27.0680    0.0000 O   0  0
   22.3494  -24.2752    0.0000 O   0  0
   19.7447  -26.3679    0.0000 C   0  0  1  0  0  0
   18.5393  -25.6746    0.0000 O   0  0
   19.7447  -27.7671    0.0000 C   0  0  1  0  0  0
   17.3282  -26.3679    0.0000 C   0  0  1  0  0  0
   18.5393  -28.4676    0.0000 C   0  0
   20.9559  -28.4676    0.0000 O   0  0
   17.3282  -27.7671    0.0000 C   0  0  2  0  0  0
   16.1170  -25.6746    0.0000 C   0  0
   18.5393  -29.8670    0.0000 O   0  0
   16.1170  -28.4676    0.0000 O   0  0
   14.9131  -26.3679    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  2  0
 32 35  1  6
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C12210

> <Synonyms>
UDP-3-ketoglucose
 UDP-3-keto-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-3-ketoglucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)C(=O)[C@@H]1O

> <MMDid>
9076

> <Molecular_Formula>
C15H22N2O17P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.039377

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   31.1291  -25.1139    0.0000 C   0  0  2  0  0  0
   32.4757  -24.6731    0.0000 N   0  0
   30.0417  -24.3084    0.0000 O   0  0
   30.7176  -26.4840    0.0000 C   0  0  1  0  0  0
   33.5223  -25.6013    0.0000 C   0  0
   32.7635  -23.3030    0.0000 C   0  0
   28.8948  -25.1431    0.0000 C   0  0  1  0  0  0
   29.3182  -26.4840    0.0000 C   0  0  1  0  0  0
   31.5406  -27.6122    0.0000 O   0  0
   34.8690  -25.1607    0.0000 N   0  0
   33.2464  -26.9716    0.0000 O   0  0
   34.0927  -22.8493    0.0000 C   0  0
   27.5598  -24.7140    0.0000 C   0  0
   28.4833  -27.6065    0.0000 O   0  0
   35.1508  -23.7845    0.0000 C   0  0
   26.5660  -25.6903    0.0000 O   0  0
   36.4860  -23.3496    0.0000 O   0  0
   25.1666  -25.6903    0.0000 P   0  0
   23.7672  -25.6903    0.0000 O   0  0
   25.1608  -27.0895    0.0000 O   0  0
   25.1608  -24.2908    0.0000 O   0  0
   22.3736  -25.6844    0.0000 P   0  0
   20.9684  -25.6844    0.0000 O   0  0
   22.3619  -27.0778    0.0000 O   0  0
   22.3619  -24.2850    0.0000 O   0  0
   19.7572  -26.3777    0.0000 C   0  0  1  0  0  0
   18.5518  -25.6844    0.0000 O   0  0
   19.7572  -27.7769    0.0000 C   0  0  1  0  0  0
   17.3407  -26.3777    0.0000 C   0  0  1  0  0  0
   18.5518  -28.4774    0.0000 C   0  0  2  0  0  0
   20.9684  -28.4774    0.0000 O   0  0
   17.3407  -27.7769    0.0000 C   0  0  2  0  0  0
   16.1295  -25.6844    0.0000 C   0  0
   18.5518  -29.8768    0.0000 N   0  0
   16.1295  -28.4774    0.0000 O   0  0
   14.9257  -26.3777    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  6
 29 32  1  0
 29 33  1  1
 30 34  1  1
 32 35  1  6
 33 36  1  0
  7  8  1  0
 12 15  1  0
 30 32  1  0
M  END
> <Source_Id>
C12211

> <Synonyms>
UDP-kanosamine
 UDP-D-kanosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-kanosamine

> <Canonical_Smiles>
N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O

> <MMDid>
9077

> <Molecular_Formula>
C15H25N3O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.071011

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   23.6802  -12.2450    0.0000 O   0  0
   22.9655  -12.6541    0.0000 C   0  0  3  0  0  0
   22.2543  -12.2450    0.0000 O   0  0
   22.9655  -13.4797    0.0000 C   0  0  1  0  0  0
   21.5397  -12.6541    0.0000 C   0  0  1  0  0  0
   22.2543  -13.8930    0.0000 C   0  0  2  0  0  0
   23.6802  -13.8930    0.0000 O   0  0
   21.5397  -13.4797    0.0000 C   0  0  2  0  0  0
   20.8250  -12.2450    0.0000 C   0  0
   22.2543  -14.7187    0.0000 N   0  0
   20.8250  -13.8930    0.0000 O   0  0
   20.1147  -12.6541    0.0000 O   0  0
  2  1  1  4
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
M  END
> <Source_Id>
C12212

> <Synonyms>
Kanosamine
 D-Kanosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kanosamine

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O

> <MMDid>
9078

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
    3.3897  -16.9289    0.0000 P   0  0
    2.5640  -16.9289    0.0000 O   0  0
    3.3863  -17.7545    0.0000 O   0  0
    3.3863  -16.1031    0.0000 O   0  0
    4.2147  -16.9291    0.0000 O   0  0
    7.7802  -16.5200    0.0000 O   0  0
    7.0655  -16.9291    0.0000 C   0  0  3  0  0  0
    6.3543  -16.5200    0.0000 O   0  0
    7.0655  -17.7547    0.0000 C   0  0  1  0  0  0
    5.6397  -16.9291    0.0000 C   0  0  1  0  0  0
    6.3543  -18.1680    0.0000 C   0  0  2  0  0  0
    7.7802  -18.1680    0.0000 O   0  0
    5.6397  -17.7547    0.0000 C   0  0  2  0  0  0
    4.9250  -16.5200    0.0000 C   0  0
    6.3543  -18.9937    0.0000 N   0  0
    4.9250  -18.1680    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  1  2  1  0
  7  6  1  4
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  6
 10 13  1  0
 10 14  1  1
 11 15  1  1
 13 16  1  6
 14  5  1  0
 11 13  1  0
M  END
> <Source_Id>
C12213

> <Synonyms>
Kanosamine 6-phosphate
 D-Kanosamine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kanosamine 6-phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)C(O)O[C@H](COP(=O)(O)O)[C@H]1O

> <MMDid>
9079

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   22.6480  -21.2926    0.0000 C   0  0  1  0  0  0
   23.3135  -20.8133    0.0000 O   0  0
   22.9135  -22.0753    0.0000 C   0  0  2  0  0  0
   21.8583  -21.0443    0.0000 C   0  0
   24.0031  -21.3098    0.0000 C   0  0  3  0  0  0
   23.7514  -22.0753    0.0000 C   0  0  1  0  0  0
   22.4342  -22.7546    0.0000 O   0  0
   21.3617  -21.7098    0.0000 O   0  0
   24.5824  -20.7167    0.0000 C   0  0
   24.7583  -21.5857    0.0000 O   0  0
   24.2376  -22.7512    0.0000 N   0  0
   20.5307  -21.7064    0.0000 P   0  0
   25.3790  -20.9236    0.0000 O   0  0
   19.7066  -21.6995    0.0000 O   0  0
   20.5273  -22.5305    0.0000 O   0  0
   20.5273  -20.8788    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  4
  5 10  1  0
  6 11  1  1
  8 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
  5  6  1  0
M  END
> <Source_Id>
C12214

> <Synonyms>
Aminofructose 6-phosphate
 Amino-D-fructose 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aminofructose 6-phosphate

> <Canonical_Smiles>
N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC1(O)CO

> <MMDid>
9080

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    5.4928  -29.5944    0.0000 P   0  0
    4.7445  -29.5910    0.0000 O   0  0
    5.5066  -30.3289    0.0000 O   0  0
    5.4790  -28.8875    0.0000 O   0  0
    6.2721  -29.5910    0.0000 O   0  0
    4.0928  -29.2151    0.0000 C   0  0
    4.0928  -28.2530    0.0000 C   0  0
    4.0928  -27.5013    0.0000 C   0  0
    4.8445  -28.2530    0.0000 O   0  0
    4.0928  -26.7530    0.0000 C   0  0
    4.8445  -27.5013    0.0000 O   0  0
    4.7445  -26.3772    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C12215

> <Synonyms>
Iminoerythrose 4-phosphate
 Imino-D-erythrose 4-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iminoerythrose 4-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C=N

> <MMDid>
9081

> <Molecular_Formula>
C4H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.024576

$$$$

  SciTegic01210910582D

 59 61  0  0  0  0            999 V2000
    6.6817   -5.2693    0.0000 C   0  0
    7.4262   -4.9187    0.0000 C   0  0
    8.1760   -5.2849    0.0000 N   0  0
    6.4847   -6.0776    0.0000 C   0  0
    8.3543   -6.0974    0.0000 C   0  0
    7.0019   -6.7287    0.0000 C   0  0
    7.8279   -6.7346    0.0000 C   0  0
   -1.2095   -6.3923    0.0000 O   0  0
   -0.4305   -6.1161    0.0000 C   0  0
   -0.4501   -5.2888    0.0000 C   0  0
   -1.2448   -5.0559    0.0000 N   0  0
   -1.7112   -5.7384    0.0000 C   0  0
   -4.1867   -5.7317    0.0000 C   0  0
   -3.7752   -6.4499    0.0000 C   0  0
   -2.9514   -6.4517    0.0000 C   0  0
   -2.5355   -5.7375    0.0000 C   0  0
   -2.9470   -5.0193    0.0000 C   0  0
   -3.7744   -5.0196    0.0000 C   0  0
   -2.5342   -4.3061    0.0000 O   0  0
    0.2583   -4.8750    0.0000 C   0  0
    0.9708   -5.2833    0.0000 N   0  0
    1.6875   -4.8708    0.0000 C   0  0
    2.4000   -5.2792    0.0000 C   0  0
    3.1125   -4.8667    0.0000 O   0  0
    3.8250   -5.2750    0.0000 C   0  0
    4.5375   -4.8625    0.0000 C   0  0
    5.2542   -5.2708    0.0000 C   0  0
    5.9667   -4.8583    0.0000 N   0  0
    0.2550   -4.0500    0.0000 O   0  0
    1.6815   -4.0458    0.0000 C   0  0
    0.9672   -3.6349    0.0000 C   0  0
    0.9654   -2.8099    0.0000 C   0  0
    1.6779   -2.3958    0.0000 C   0  0
    2.3964   -2.8068    0.0000 N   0  0
    3.1083   -2.3917    0.0000 C   0  0
    3.8208   -2.8000    0.0000 C   0  0
    4.5333   -2.3875    0.0000 C   0  0
    5.2458   -2.7958    0.0000 C   0  0
    2.4018   -6.1042    0.0000 O   0  0
    3.8268   -6.1000    0.0000 C   0  0
    5.2560   -6.0958    0.0000 O   0  0
    7.4372   -4.0938    0.0000 O   0  0
    2.3875   -3.6292    0.0000 O   0  0
    3.1053   -1.5667    0.0000 O   0  0
    8.8251   -4.7770    0.0000 O   0  0
    5.9542   -2.3792    0.0000 C   0  0
    6.6667   -2.7875    0.0000 C   0  0
    7.3792   -2.3750    0.0000 C   0  0
    8.0917   -2.7833    0.0000 C   0  0
    8.8050   -2.3689    0.0000 C   0  0
    9.5206   -2.7795    0.0000 C   0  0
   10.2292   -2.3667    0.0000 C   0  0
   10.9417   -2.7750    0.0000 C   0  0
   11.6542   -2.3625    0.0000 C   0  0
   12.3667   -2.7708    0.0000 C   0  0
   13.0792   -2.3583    0.0000 C   0  0
   13.7917   -2.7667    0.0000 C   0  0
   14.5042   -2.3542    0.0000 C   0  0
   15.2191   -2.7658    0.0000 C   0  0
 20 29  2  0
 22 30  1  0
  3  5  1  0
 30 31  1  0
 13 14  2  0
 31 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 17 18  2  0
 35 36  1  0
 18 13  1  0
 36 37  2  0
  2  3  1  0
 37 38  1  0
 17 19  1  0
 16 12  1  0
 23 39  2  0
  4  6  1  0
 25 40  1  0
 10 20  1  0
  8  9  1  0
 27 41  2  0
 20 21  1  0
  2 42  2  0
  9 10  1  0
 34 43  1  0
 21 22  1  0
 35 44  2  0
 10 11  1  0
  3 45  1  0
 38 46  1  0
 22 23  1  0
 46 47  1  0
 11 12  2  0
 47 48  1  0
 23 24  1  0
 48 49  1  0
 12  8  1  0
 49 50  1  0
 24 25  1  0
 50 51  1  0
  1  2  1  0
 51 52  1  0
 25 26  1  0
 52 53  1  0
  5  7  1  0
 53 54  1  0
 26 27  1  0
 54 55  1  0
  6  7  1  0
 55 56  1  0
 27 28  1  0
 56 57  1  0
 28  1  1  0
 57 58  1  0
  1  4  1  0
 58 59  1  0
M  END
> <Source_Id>
C12216

> <Synonyms>
Mycobactin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycobactin S

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c2ccccc2O)C(=O)OC(C)CC(=O)NC3CCCCN(O)C3=O

> <MMDid>
9082

> <Molecular_Formula>
C44H69N5O10

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.504445

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   16.3125  -13.2971    0.0000 Fe  0  0
   17.1367  -12.7781    0.0000 C   0  0
   15.4917  -12.8023    0.0000 C   0  0
   16.3125  -14.2883    0.0000 C   0  0
   17.7171  -12.4191    0.0000 N   0  0
   14.9044  -12.4495    0.0000 N   0  0
   16.3125  -14.9698    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  3  0
  3  6  3  0
  4  7  3  0
M  END
> <Source_Id>
C12217

> <Synonyms>
Fe(CN)3
 Ferric cyanide
 Iron cyanide (Fe(CN)3)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fe(CN)3

> <Canonical_Smiles>
N#C[Fe](C#N)C#N

> <MMDid>
9083

> <Molecular_Formula>
C3FeN3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.9488368

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   17.8833  -36.3934    0.0000 Fe  0  0
   18.5983  -35.9801    0.0000 C   0  0
   17.1684  -35.9801    0.0000 C   0  0
   19.3125  -35.5667    0.0000 N   0  0
   16.4542  -35.5667    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  3  0
  3  5  3  0
M  END
> <Source_Id>
C12218

> <Synonyms>
Fe(CN)2
 Iron cyanide (Fe(CN)2)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fe(CN)2

> <Canonical_Smiles>
N#C[Fe]C#N

> <MMDid>
9084

> <Molecular_Formula>
C2FeN2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.9457628

$$$$

  SciTegic01210910582D

 63 66  0  0  1  0            999 V2000
    0.7729   -8.8975    0.0000 N   0  0
    0.0472   -8.4837    0.0000 C   0  0
   -0.6666   -8.8975    0.0000 C   0  0
    0.0472   -7.6554    0.0000 O   0  0
   -1.3810   -8.4803    0.0000 C   0  0
   -0.6631   -9.7223    0.0000 C   0  0
   -2.0990   -8.8941    0.0000 C   0  0
   -1.3776   -7.6478    0.0000 O   0  0
   -1.3810  -10.1403    0.0000 C   0  0
   -2.0990   -9.7223    0.0000 C   0  0
   -2.8204   -8.4803    0.0000 O   0  0
    5.0300  -15.2944    0.0000 C   0  0
    5.4636  -14.5846    0.0000 C   0  0
    4.2023  -15.2656    0.0000 C   0  0
    5.4241  -16.0120    0.0000 C   0  0
    5.0650  -13.8603    0.0000 N   0  0
    6.2902  -14.6088    0.0000 O   0  0
    3.7705  -15.9724    0.0000 C   0  0
    3.7996  -14.5395    0.0000 O   0  0
    4.9922  -16.7188    0.0000 C   0  0
    4.1652  -16.7033    0.0000 C   0  0
    2.9363  -15.9525    0.0000 O   0  0
    9.3649   -8.8991    0.0000 N   0  0
   10.0829   -8.4853    0.0000 C   0  0
   10.8009   -8.8991    0.0000 C   0  0
   10.0829   -7.6570    0.0000 O   0  0
   11.5112   -8.4888    0.0000 C   0  0
   10.7974   -9.7308    0.0000 C   0  0
   12.2250   -8.8991    0.0000 C   0  0
   11.5112   -7.6570    0.0000 O   0  0
   11.5112  -10.1454    0.0000 C   0  0
   12.2250   -9.7308    0.0000 C   0  0
   12.9471   -8.4888    0.0000 O   0  0
    5.0659  -11.3871    0.0000 C   0  0  2  0  0  0
    5.7880  -10.9767    0.0000 C   0  0
    4.3480  -10.9767    0.0000 C   0  0  2  0  0  0
    5.7880  -10.1484    0.0000 O   0  0
    6.5053  -11.3871    0.0000 O   0  0
    4.3480  -10.1484    0.0000 O   0  0
    6.5053   -9.7263    0.0000 C   0  0  1  0  0  0
    3.6300   -9.7263    0.0000 C   0  0
    6.5053   -8.8980    0.0000 C   0  0  1  0  0  0
    3.6300   -8.8980    0.0000 C   0  0  2  0  0  0
    2.9162  -10.1484    0.0000 O   0  0
    5.7880   -8.4842    0.0000 C   0  0
    4.3480   -8.4842    0.0000 C   0  0  2  0  0  0
    5.0659   -8.8980    0.0000 O   0  0
    5.7880   -7.6558    0.0000 O   0  0
    7.2197   -8.4854    0.0000 N   0  0
    7.2215  -10.1358    0.0000 C   0  0
    5.0648  -12.2121    0.0000 N   0  0
    3.6344  -11.3907    0.0000 C   0  0
    4.3480   -7.6592    0.0000 C   0  0
    7.9342   -8.8978    0.0000 C   0  0
    8.6486   -8.4851    0.0000 C   0  0
    7.9344   -9.7228    0.0000 O   0  0
    4.3498  -12.6237    0.0000 C   0  0
    4.3488  -13.4487    0.0000 C   0  0
    3.6359  -12.2102    0.0000 O   0  0
    2.9157   -8.4852    0.0000 N   0  0
    2.2011   -8.8975    0.0000 C   0  0
    1.4868   -8.4847    0.0000 C   0  0
    2.2008   -9.7225    0.0000 O   0  0
 28 31  2  0
 29 32  2  0
 29 33  1  0
 31 32  1  0
  7 11  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 18 22  1  0
 20 21  2  0
  9 10  2  0
  1  2  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  2  0
 36 39  1  0
 37 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 43 46  1  0
 45 47  1  0
 45 48  2  0
 46 47  1  0
  2  3  1  0
 42 49  1  1
  2  4  2  0
 40 50  1  1
  3  5  1  0
 34 51  1  1
  3  6  2  0
 36 52  1  1
  5  7  2  0
 46 53  1  1
  5  8  1  0
 49 54  1  0
  6  9  1  0
 54 55  1  0
  7 10  1  0
 54 56  2  0
 23 24  1  0
 51 57  1  0
 24 25  1  0
 57 58  1  0
 24 26  2  0
 57 59  2  0
 55 23  1  0
 58 16  1  0
 25 27  2  0
 43 60  1  1
 25 28  1  0
 60 61  1  0
 27 29  1  0
 61 62  1  0
 62  1  1  0
 27 30  1  0
 61 63  2  0
M  END
> <Source_Id>
C12219

> <Synonyms>
Corynebactin
 Bacillibactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Corynebactin

> <Canonical_Smiles>
C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c3cccc(O)c3O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c4cccc(O)c4O

> <MMDid>
9085

> <Molecular_Formula>
C39H42N6O18

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
6

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.255564

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    1.0875  -11.5250    0.0000 C   0  0
    1.0875  -12.3542    0.0000 C   0  0
    1.8079  -12.7709    0.0000 C   0  0
    2.5241  -12.3542    0.0000 C   0  0
    2.5241  -11.5250    0.0000 C   0  0
    1.8079  -11.1125    0.0000 C   0  0
    3.2430  -11.1131    0.0000 O   0  0
    3.2430  -12.7703    0.0000 O   0  0
    1.8089  -10.2834    0.0000 C   0  0
    2.5281   -9.8676    0.0000 O   0  0
    1.0908   -9.8658    0.0000 N   0  0
   -3.2083   -9.8750    0.0000 N   0  0
   -2.4916   -9.4625    0.0000 C   0  0
   -1.7750   -9.8709    0.0000 C   0  0
   -1.0583   -9.4584    0.0000 C   0  0
   -0.3458   -9.8667    0.0000 C   0  0
    0.3709   -9.4542    0.0000 C   0  0
   -4.6458  -11.5334    0.0000 C   0  0
   -4.6458  -12.3625    0.0000 C   0  0
   -3.9254  -12.7792    0.0000 C   0  0
   -3.2093  -12.3625    0.0000 C   0  0
   -3.2093  -11.5334    0.0000 C   0  0
   -3.9254  -11.1209    0.0000 C   0  0
   -2.4915  -11.1224    0.0000 O   0  0
   -2.4903  -12.7787    0.0000 O   0  0
   -3.9244  -10.2917    0.0000 C   0  0
   -4.6425   -9.8741    0.0000 O   0  0
    0.3697   -8.6250    0.0000 C   0  0
    1.0877   -8.2073    0.0000 O   0  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
 17 11  1  0
  2  3  1  0
  6  9  1  0
  3  4  2  0
  9 10  2  0
  4  5  1  0
  9 11  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 21 25  1  0
 12 13  1  0
 23 26  1  0
 26 12  1  0
 26 27  2  0
 13 14  1  0
 17 28  1  0
  5  7  1  0
 28 29  1  0
M  END
> <Source_Id>
C12220

> <Synonyms>
Myxochelin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochelin A

> <Canonical_Smiles>
OCC(CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O

> <MMDid>
9086

> <Molecular_Formula>
C20H24N2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.158353

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
    6.8500  -13.1333    0.0000 C   0  0
    6.8500  -13.9625    0.0000 C   0  0
    7.5704  -14.3792    0.0000 C   0  0
    8.2866  -13.9625    0.0000 C   0  0
    8.2866  -13.1333    0.0000 C   0  0
    7.5704  -12.7208    0.0000 C   0  0
    9.0055  -12.7214    0.0000 O   0  0
    9.0055  -14.3786    0.0000 O   0  0
    7.5714  -11.8917    0.0000 C   0  0
    8.2906  -11.4759    0.0000 O   0  0
    6.8533  -11.4741    0.0000 N   0  0
    2.5542  -11.4833    0.0000 N   0  0
    3.2709  -11.0708    0.0000 C   0  0
    3.9875  -11.4792    0.0000 C   0  0
    4.7042  -11.0667    0.0000 C   0  0
    5.4167  -11.4750    0.0000 C   0  0
    6.1334  -11.0625    0.0000 C   0  0
    1.1167  -13.1417    0.0000 C   0  0
    1.1167  -13.9708    0.0000 C   0  0
    1.8371  -14.3875    0.0000 C   0  0
    2.5532  -13.9708    0.0000 C   0  0
    2.5532  -13.1417    0.0000 C   0  0
    1.8371  -12.7292    0.0000 C   0  0
    3.2710  -12.7307    0.0000 O   0  0
    3.2722  -14.3870    0.0000 O   0  0
    1.8381  -11.9000    0.0000 C   0  0
    1.1200  -11.4824    0.0000 O   0  0
    6.1322  -10.2333    0.0000 C   0  0
    6.8502   -9.8156    0.0000 N   0  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
 17 11  1  0
  2  3  1  0
  6  9  1  0
  3  4  2  0
  9 10  2  0
  4  5  1  0
  9 11  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 21 25  1  0
 12 13  1  0
 23 26  1  0
 26 12  1  0
 26 27  2  0
 13 14  1  0
 17 28  1  0
  5  7  1  0
 28 29  1  0
M  END
> <Source_Id>
C12221

> <Synonyms>
Myxochelin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochelin B

> <Canonical_Smiles>
NCC(CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O

> <MMDid>
9087

> <Molecular_Formula>
C20H25N3O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.174337

$$$$

  SciTegic01210910582D

 26 31  0  0  0  0            999 V2000
   16.9898  -16.6939    0.0000 C   0  0
   16.2761  -17.1047    0.0000 C   0  0
   17.7076  -17.1201    0.0000 C   0  0
   17.0037  -15.8723    0.0000 C   0  0
   16.2607  -17.9277    0.0000 C   0  0
   15.5597  -16.6799    0.0000 C   0  0
   18.4213  -16.7163    0.0000 C   0  0
   17.7006  -17.9487    0.0000 N   0  0
   17.7230  -15.4685    0.0000 C   0  0
   16.9785  -18.3539    0.0000 C   0  0
   14.8390  -17.0977    0.0000 C   0  0
   18.4352  -15.8891    0.0000 C   0  0
   19.1251  -17.1355    0.0000 C   0  0
   18.4184  -18.3610    0.0000 C   0  0
   19.1476  -15.4909    0.0000 C   0  0
   19.8430  -16.7261    0.0000 C   0  0
   19.8569  -15.9031    0.0000 C   0  0
   20.6183  -16.9954    0.0000 O   0  0
   20.6408  -15.6676    0.0000 O   0  0
   21.1146  -16.3378    0.0000 C   0  0
   15.5447  -18.3490    0.0000 C   0  0
   14.8320  -17.9263    0.0000 C   0  0
   14.2097  -18.4735    0.0000 O   0  0
   14.5379  -19.2343    0.0000 C   0  0
   15.3629  -19.1574    0.0000 O   0  0
   16.9684  -19.1788    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 21  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  8 10  1  0
  9 12  1  0
 11 22  1  0
 16 17  1  0
 19 20  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 10 26  2  0
M  END
> <Source_Id>
C12222

> <Synonyms>
Hydroxysanguinarine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxysanguinarine

> <Canonical_Smiles>
CN1C(=O)c2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
9088

> <Molecular_Formula>
C20H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.079374

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   17.3083  -15.2958    0.0000 C   0  0
   18.0245  -14.8833    0.0000 C   0  0
   18.7365  -15.2958    0.0000 C   0  0
   18.7330  -16.1208    0.0000 C   0  0
   19.4457  -16.5364    0.0000 C   0  0
   19.4528  -14.8864    0.0000 C   0  0
   20.1655  -15.3019    0.0000 C   0  0
   20.1580  -16.1248    0.0000 C   0  0
   18.0245  -16.5333    0.0000 C   0  0
   17.3083  -16.1208    0.0000 C   0  0
   17.3100  -17.7738    0.0000 C   0  0  2  0  0  0
   18.0254  -17.3598    0.0000 N   0  0
   16.5939  -17.3613    0.0000 C   0  0
   16.5945  -16.5365    0.0000 C   0  0
   15.8804  -16.1235    0.0000 C   0  0
   15.1658  -16.5354    0.0000 C   0  0
   15.1652  -17.3602    0.0000 C   0  0
   15.8792  -17.7732    0.0000 C   0  0
   20.8827  -14.8942    0.0000 O   0  0
   20.8707  -16.5404    0.0000 O   0  0
   21.5944  -15.3115    0.0000 C   0  0
   21.5869  -16.1310    0.0000 C   0  0
   18.7403  -17.7716    0.0000 C   0  0
   15.8786  -18.5982    0.0000 O   0  0
   15.1638  -19.0102    0.0000 C   0  0
   14.4504  -17.7722    0.0000 O   0  0
   13.7362  -17.3592    0.0000 C   0  0
   17.3109  -18.5988    0.0000 C   0  0
   18.0258  -19.0106    0.0000 C   0  0
   18.0267  -19.8356    0.0000 O   0  0
   18.7398  -18.5973    0.0000 O   0  0
  6  3  1  0
  2  1  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  7 19  1  0
  1 10  1  0
  8 20  1  0
  9  4  1  0
 19 21  1  0
  3  2  1  0
 20 22  1  0
  3  4  2  0
 12 23  1  0
  9 10  2  0
 18 24  1  0
 10 14  1  0
 24 25  1  0
 13 11  1  0
 17 26  1  0
 11 12  1  0
 26 27  1  0
 12  9  1  0
 11 28  1  1
  4  5  1  0
 28 29  1  0
  5  8  2  0
 29 30  2  0
  7  6  2  0
 29 31  1  0
M  END
> <Source_Id>
C12223

> <Synonyms>
N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid

> <Canonical_Smiles>
COc1cc2ccc3c4ccc(OC)c(OC)c4[C@H](CC(=O)O)N(C)c3c2cc1OC

> <MMDid>
9089

> <Molecular_Formula>
C24H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.168189

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   17.3083  -15.8125    0.0000 C   0  0
   18.0245  -15.4000    0.0000 C   0  0
   18.7365  -15.8125    0.0000 C   0  0
   18.7330  -16.6375    0.0000 C   0  0
   19.4457  -17.0530    0.0000 C   0  0
   19.4528  -15.4031    0.0000 C   0  0
   20.1655  -15.8186    0.0000 C   0  0
   20.1580  -16.6414    0.0000 C   0  0
   18.0245  -17.0500    0.0000 C   0  0
   17.3083  -16.6375    0.0000 C   0  0
   17.3101  -18.2905    0.0000 C   0  0
   18.0254  -17.8765    0.0000 N   0  0
   16.5939  -17.8780    0.0000 C   0  0
   16.5945  -17.0531    0.0000 C   0  0
   15.8804  -16.6402    0.0000 C   0  0
   15.1658  -17.0521    0.0000 C   0  0
   15.1652  -17.8769    0.0000 C   0  0
   15.8792  -18.2899    0.0000 C   0  0
   20.8827  -15.4109    0.0000 O   0  0
   20.8707  -17.0570    0.0000 O   0  0
   21.5944  -15.8281    0.0000 C   0  0
   21.5869  -16.6477    0.0000 C   0  0
   18.7403  -18.2882    0.0000 C   0  0
   15.8786  -19.1149    0.0000 O   0  0
   15.1638  -19.5268    0.0000 C   0  0
   14.4504  -18.2889    0.0000 O   0  0
   13.7362  -17.8758    0.0000 C   0  0
   17.3109  -19.1155    0.0000 O   0  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
  6  3  1  0
  2  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  7 19  1  0
  1 10  2  0
  8 20  1  0
  9  4  2  0
 19 21  1  0
  3  2  2  0
 20 22  1  0
  3  4  1  0
 12 23  1  0
  9 10  1  0
 18 24  1  0
 10 14  1  0
 24 25  1  0
 13 11  1  0
 17 26  1  0
 11 12  1  0
 26 27  1  0
 12  9  1  0
 11 28  2  0
M  END
> <Source_Id>
C12224

> <Synonyms>
N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one

> <Canonical_Smiles>
COc1ccc2c3ccc4cc(OC)c(OC)cc4c3N(C)C(=O)c2c1OC

> <MMDid>
9090

> <Molecular_Formula>
C22H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.141974

$$$$

  SciTegic01210910582D

 27 31  0  0  0  0            999 V2000
   17.3833  -15.7750    0.0000 C   0  0
   18.0995  -15.3625    0.0000 C   0  0
   18.8115  -15.7750    0.0000 C   0  0
   18.8080  -16.6000    0.0000 C   0  0
   19.5207  -17.0155    0.0000 C   0  0
   19.5278  -15.3656    0.0000 C   0  0
   20.2405  -15.7811    0.0000 C   0  0
   20.2389  -16.6086    0.0000 C   0  0
   21.0254  -16.8658    0.0000 O   0  0
   21.5129  -16.1972    0.0000 C   0  0
   21.0279  -15.5269    0.0000 O   0  0
   18.0995  -17.0125    0.0000 C   0  0
   17.3833  -16.6000    0.0000 C   0  0
   17.3850  -18.2530    0.0000 C   0  0
   18.1004  -17.8390    0.0000 N   0  0
   16.6689  -17.8405    0.0000 C   0  0
   16.6695  -17.0156    0.0000 C   0  0
   15.9554  -16.6027    0.0000 C   0  0
   15.2408  -17.0146    0.0000 C   0  0
   15.2402  -17.8394    0.0000 C   0  0
   15.9542  -18.2524    0.0000 C   0  0
   14.5254  -18.2514    0.0000 O   0  0
   15.9536  -19.0774    0.0000 O   0  0
   17.3859  -19.0780    0.0000 O   0  0
   18.8153  -18.2507    0.0000 C   0  0
   13.8112  -17.8383    0.0000 C   0  0
   15.2388  -19.4893    0.0000 C   0  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  1  0
 15 12  1  0
  6  3  1  0
  2  1  2  0
  1 13  1  0
 12  4  1  0
  3  2  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7  8  1  0
 20 22  1  0
  8  9  1  0
 21 23  1  0
  9 10  1  0
 14 24  2  0
 10 11  1  0
 15 25  1  0
 11  7  1  0
 22 26  1  0
  3  4  2  0
 23 27  1  0
M  END
> <Source_Id>
C12225

> <Synonyms>
6-Oxochelerythrine
 Oxychelerythrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Oxochelerythrine

> <Canonical_Smiles>
COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)C(=O)c2c1OC

> <MMDid>
9091

> <Molecular_Formula>
C21H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.110674

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
   17.3833  -15.7750    0.0000 C   0  0
   18.0995  -15.3625    0.0000 C   0  0
   18.8115  -15.7750    0.0000 C   0  0
   18.8080  -16.6000    0.0000 C   0  0
   19.5207  -17.0155    0.0000 C   0  0
   19.5278  -15.3656    0.0000 C   0  0
   20.2405  -15.7811    0.0000 C   0  0
   20.2389  -16.6086    0.0000 C   0  0
   21.0254  -16.8658    0.0000 O   0  0
   21.5129  -16.1972    0.0000 C   0  0
   21.0279  -15.5269    0.0000 O   0  0
   18.0995  -17.0125    0.0000 C   0  0
   17.3833  -16.6000    0.0000 C   0  0
   17.3850  -18.2530    0.0000 C   0  0
   18.1004  -17.8390    0.0000 N   0  0
   16.6689  -17.8405    0.0000 C   0  0
   16.6695  -17.0156    0.0000 C   0  0
   15.9554  -16.6027    0.0000 C   0  0
   15.2408  -17.0146    0.0000 C   0  0
   15.2402  -17.8394    0.0000 C   0  0
   15.9542  -18.2524    0.0000 C   0  0
   14.5254  -18.2514    0.0000 O   0  0
   15.9536  -19.0774    0.0000 O   0  0
   13.8112  -17.8383    0.0000 C   0  0
   15.2388  -19.4893    0.0000 C   0  0
 11  7  1  0
  3  4  2  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
 15 12  1  0
  6  3  1  0
  2  1  2  0
  1 13  1  0
 12  4  1  0
  3  2  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7  8  1  0
 20 22  1  0
  8  9  1  0
 21 23  1  0
  9 10  1  0
 22 24  1  0
 10 11  1  0
 23 25  1  0
 13 12  2  0
M  END
> <Source_Id>
C12226

> <Synonyms>
Norchelerythrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norchelerythrine

> <Canonical_Smiles>
COc1ccc2c3ccc4cc5OCOc5cc4c3ncc2c1OC

> <MMDid>
9092

> <Molecular_Formula>
C20H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.100109

$$$$

  SciTegic01210910582D

 26 30  0  0  0  0            999 V2000
   18.1121  -17.0220    0.0000 C   0  0
   17.3948  -16.5944    0.0000 C   0  0
   18.8397  -16.6116    0.0000 C   0  0
   18.1086  -17.8530    0.0000 N   0  3
   16.6741  -17.0047    0.0000 C   0  0
   17.4052  -15.7634    0.0000 C   0  0
   18.8466  -15.7841    0.0000 C   0  0
   19.5431  -17.0358    0.0000 C   0  0
   17.3810  -18.2565    0.0000 C   0  0
   18.8293  -18.2634    0.0000 C   0  0
   16.6603  -17.8358    0.0000 C   0  0
   15.9569  -16.5841    0.0000 C   0  0
   18.1293  -15.3634    0.0000 C   0  0
   19.5638  -15.3806    0.0000 C   0  0
   15.9465  -18.2530    0.0000 C   0  0
   15.2328  -17.0013    0.0000 C   0  0
   15.2259  -17.8323    0.0000 C   0  0
   15.9397  -19.0806    0.0000 O   0  0
   14.5017  -18.2323    0.0000 O   0  0
   13.7914  -17.8116    0.0000 C   0  0
   15.2219  -19.4872    0.0000 C   0  0
   20.2707  -15.7978    0.0000 C   0  0
   20.2644  -16.6255    0.0000 C   0  0
   21.0497  -16.8872    0.0000 O   0  0
   21.5411  -16.2213    0.0000 C   0  0
   21.0598  -15.5480    0.0000 O   0  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  8 23  1  0
 11 15  1  0
 12 16  2  0
 14 22  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
  7 13  1  0
  9 11  1  0
 16 17  1  0
 18 21  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12227

> <Synonyms>
Chelerythrine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chelerythrine

> <Canonical_Smiles>
COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC

> <MMDid>
9093

> <Molecular_Formula>
C21H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
348.124133

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   18.0329  -17.0512    0.0000 C   0  0
   17.3156  -16.6236    0.0000 C   0  0
   18.7605  -16.6408    0.0000 C   0  0
   18.0294  -17.8822    0.0000 N   0  3
   16.5949  -17.0339    0.0000 C   0  0
   17.3260  -15.7926    0.0000 C   0  0
   18.7674  -15.8133    0.0000 C   0  0
   19.4639  -17.0650    0.0000 C   0  0
   17.3018  -18.2857    0.0000 C   0  0
   18.7501  -18.2926    0.0000 C   0  0
   16.5811  -17.8650    0.0000 C   0  0
   15.8777  -16.6133    0.0000 C   0  0
   18.0501  -15.3926    0.0000 C   0  0
   19.4846  -15.4098    0.0000 C   0  0
   20.1811  -16.6546    0.0000 C   0  0
   15.8673  -18.2822    0.0000 C   0  0
   15.1536  -17.0305    0.0000 C   0  0
   20.1915  -15.8270    0.0000 C   0  0
   15.1467  -17.8615    0.0000 C   0  0
   15.8605  -19.1098    0.0000 O   0  0
   14.4225  -18.2615    0.0000 O   0  0
   13.7122  -17.8408    0.0000 C   0  0
   15.1427  -19.5164    0.0000 C   0  0
   20.9105  -15.4224    0.0000 O   0  0
   20.8922  -17.0729    0.0000 O   0  0
   21.6113  -16.6677    0.0000 C   0  0
   21.6199  -15.8428    0.0000 C   0  0
   15.8809  -15.7883    0.0000 O   0  0
   15.1680  -15.3730    0.0000 C   0  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 11 16  1  0
 12 17  2  0
 14 18  2  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 21 22  1  0
  7 13  1  0
  9 11  2  0
 15 18  1  0
 17 19  1  0
 20 23  1  0
  1  2  1  0
 18 24  1  0
  1  3  1  0
 15 25  1  0
 24 27  1  0
 25 26  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
 12 28  1  0
  3  7  2  0
 28 29  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12228

> <Synonyms>
Sanguilutine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sanguilutine

> <Canonical_Smiles>
COc1cc2ccc3c4c(OC)cc(OC)c(OC)c4c[n+](C)c3c2cc1OC

> <MMDid>
9094

> <Molecular_Formula>
C23H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
394.165998

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
   18.1121  -17.0345    0.0000 C   0  0
   17.3948  -16.6069    0.0000 C   0  0
   18.8397  -16.6241    0.0000 C   0  0
   18.1086  -17.8655    0.0000 N   0  3
   16.6741  -17.0172    0.0000 C   0  0
   17.4052  -15.7759    0.0000 C   0  0
   18.8466  -15.7966    0.0000 C   0  0
   19.5431  -17.0483    0.0000 C   0  0
   17.3810  -18.2690    0.0000 C   0  0
   18.8293  -18.2759    0.0000 C   0  0
   16.6603  -17.8483    0.0000 C   0  0
   15.9569  -16.5966    0.0000 C   0  0
   18.1293  -15.3759    0.0000 C   0  0
   19.5638  -15.3931    0.0000 C   0  0
   15.9465  -18.2655    0.0000 C   0  0
   15.2328  -17.0138    0.0000 C   0  0
   15.2259  -17.8448    0.0000 C   0  0
   15.9397  -19.0931    0.0000 O   0  0
   14.5017  -18.2448    0.0000 O   0  0
   13.7914  -17.8241    0.0000 C   0  0
   15.2219  -19.4997    0.0000 C   0  0
   15.9601  -15.7716    0.0000 O   0  0
   15.2472  -15.3564    0.0000 C   0  0
   20.2707  -15.8103    0.0000 C   0  0
   20.2630  -16.6336    0.0000 C   0  0
   21.0437  -16.8953    0.0000 O   0  0
   21.5337  -16.2337    0.0000 C   0  0
   21.0560  -15.5632    0.0000 O   0  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 25  2  0
 11 15  1  0
 12 16  2  0
 14 24  2  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
  7 13  1  0
  9 11  2  0
 16 17  1  0
 18 21  1  0
  1  2  1  0
 12 22  1  0
  1  3  1  0
 22 23  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12229

> <Synonyms>
Chelilutine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chelilutine

> <Canonical_Smiles>
COc1cc(OC)c2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC

> <MMDid>
9095

> <Molecular_Formula>
C22H20NO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
378.134698

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
   16.9065  -16.7314    0.0000 C   0  0
   16.1928  -17.1422    0.0000 C   0  0
   17.6243  -17.1576    0.0000 C   0  0
   16.9205  -15.9098    0.0000 C   0  0
   16.1774  -17.9652    0.0000 C   0  0
   15.4764  -16.7174    0.0000 C   0  0
   18.3380  -16.7538    0.0000 C   0  0
   17.6173  -17.9862    0.0000 N   0  3
   17.6397  -15.5060    0.0000 C   0  0
   16.8953  -18.3914    0.0000 C   0  0
   14.7557  -17.1352    0.0000 C   0  0
   15.4819  -15.8944    0.0000 O   0  0
   18.3520  -15.9266    0.0000 C   0  0
   19.0419  -17.1730    0.0000 C   0  0
   18.3351  -18.3985    0.0000 C   0  0
   14.7641  -15.4807    0.0000 C   0  0
   19.0643  -15.5284    0.0000 C   0  0
   19.7597  -16.7636    0.0000 C   0  0
   19.7737  -15.9406    0.0000 C   0  0
   15.4614  -18.3865    0.0000 C   0  0
   14.7487  -17.9638    0.0000 C   0  0
   14.1264  -18.5110    0.0000 O   0  0
   14.4546  -19.2718    0.0000 C   0  0
   15.2796  -19.1949    0.0000 O   0  0
   20.4922  -15.5352    0.0000 O   0  0
   20.4695  -17.1840    0.0000 O   0  0
   21.2025  -15.9547    0.0000 C   0  0
   21.1885  -16.7795    0.0000 C   0  0
  4  9  2  0
  5 20  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
  8 10  2  0
  9 13  1  0
 11 21  1  0
 18 19  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 19 25  1  0
  2  6  1  0
 18 26  1  0
  3  7  1  0
 25 27  1  0
  3  8  1  0
 26 28  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C12230

> <Synonyms>
Sanguirubine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sanguirubine

> <Canonical_Smiles>
COc1cc2ccc3c4c(OC)cc5OCOc5c4c[n+](C)c3c2cc1OC

> <MMDid>
9096

> <Molecular_Formula>
C22H20NO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
378.134698

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   22.5500   -7.3333    0.0000 C   0  0
   22.5500   -8.1583    0.0000 C   0  0
   23.2662   -8.5708    0.0000 C   0  0
   23.9782   -8.1583    0.0000 C   0  0
   23.9782   -7.3333    0.0000 C   0  0
   23.2662   -6.9208    0.0000 C   0  0
   24.6918   -6.9223    0.0000 C   0  0  2  0  0  0
   25.4059   -7.3354    0.0000 C   0  0
   26.1207   -6.9234    0.0000 C   0  0
   26.1213   -6.0984    0.0000 C   0  0  2  0  0  0
   25.4071   -5.6854    0.0000 C   0  0
   24.6924   -6.0973    0.0000 C   0  0  2  0  0  0
   23.5500   -5.9167    0.0000 O   0  0
   24.6930   -8.5703    0.0000 C   0  0
   24.6875   -7.7458    0.0000 C   0  0
   25.2708   -8.3292    0.0000 C   0  0
   25.1000   -9.2792    0.0000 N   0  0
   21.8357   -6.9205    0.0000 O   0  0
   26.8361   -5.6864    0.0000 O   0  0
   21.1167   -7.3250    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  7  1  0
  5  7  1  0
  6  1  1  0
 12 13  1  0
  6 13  1  0
  4 14  1  0
  1  2  2  0
  7 15  1  6
  2  3  1  0
 15 16  1  0
  3  4  2  0
 14 17  1  0
 16 17  1  0
  4  5  1  0
  1 18  1  0
  5  6  2  0
 10 19  1  6
  7  8  1  0
 18 20  1  0
  8  9  2  0
M  END
> <Source_Id>
C12231

> <Synonyms>
Anhalamine
 N-Demethylanhalidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anhalamine

> <Canonical_Smiles>
COc1ccc2CNCC[C@@]34C=C[C@@H](O)C[C@@H]3Oc1c24

> <MMDid>
9097

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   13.8958   -5.6958    0.0000 C   0  0
   13.8958   -6.5208    0.0000 C   0  0
   14.6120   -6.9333    0.0000 C   0  0
   15.3240   -6.5208    0.0000 C   0  0
   15.3240   -5.6958    0.0000 C   0  0
   14.6120   -5.2833    0.0000 C   0  0
   16.0376   -5.2848    0.0000 C   0  0  2  0  0  0
   16.7517   -5.6979    0.0000 C   0  0
   17.4665   -5.2859    0.0000 C   0  0
   17.4671   -4.4609    0.0000 C   0  0  1  0  0  0
   16.7530   -4.0479    0.0000 C   0  0
   16.0382   -4.4598    0.0000 C   0  0  2  0  0  0
   14.8958   -4.2792    0.0000 O   0  0
   16.0388   -6.9328    0.0000 C   0  0
   16.0333   -6.1083    0.0000 C   0  0
   16.6167   -6.6917    0.0000 C   0  0
   16.4458   -7.6417    0.0000 N   0  0
   13.1816   -5.2830    0.0000 O   0  0
   18.1819   -4.0489    0.0000 O   0  0
   16.5867   -8.4545    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  7  1  0
  5  7  1  0
  6  1  1  0
 12 13  1  0
  6 13  1  0
  4 14  1  0
  1  2  2  0
  7 15  1  6
  2  3  1  0
 15 16  1  0
  3  4  2  0
 14 17  1  0
 16 17  1  0
  4  5  1  0
  1 18  1  0
  5  6  2  0
 10 19  1  1
  7  8  1  0
  8  9  2  0
 17 20  1  0
M  END
> <Source_Id>
C12232

> <Synonyms>
Sanguinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sanguinine

> <Canonical_Smiles>
CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc4c(O)ccc(C1)c34

> <MMDid>
9098

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   13.5875   -5.9000    0.0000 C   0  0
   13.5875   -6.7250    0.0000 C   0  0
   14.3037   -7.1375    0.0000 C   0  0
   15.0157   -5.9000    0.0000 C   0  0
   14.3037   -5.4875    0.0000 C   0  0
   15.7293   -5.4890    0.0000 C   0  0  2  0  0  0
   16.4434   -5.9020    0.0000 C   0  0
   17.1582   -5.4901    0.0000 C   0  0
   17.1588   -4.6651    0.0000 C   0  0  1  0  0  0
   16.4446   -4.2520    0.0000 C   0  0
   15.7299   -4.6640    0.0000 C   0  0  2  0  0  0
   17.8736   -4.2531    0.0000 O   0  0
   15.7250   -6.3125    0.0000 C   0  0
   15.0084   -6.7213    0.0000 C   0  0
   16.4375   -6.7250    0.0000 C   0  0
   15.7231   -7.1335    0.0000 C   0  0
   16.1292   -7.8458    0.0000 N   0  0
   12.8732   -5.4871    0.0000 O   0  0
   12.1542   -5.8917    0.0000 C   0  0
   16.1250   -8.6708    0.0000 C   0  0
   14.6292   -4.5667    0.0000 O   0  0
 11 10  1  1
 11  6  1  0
  4  6  1  0
  5  1  1  0
  9 12  1  1
  6 13  1  6
  1  2  2  0
  2  3  1  0
 13 15  1  0
  3 14  2  0
 14 16  1  0
 14  4  1  0
 16 17  1  0
 15 17  1  0
  4  5  2  0
  1 18  1  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 17 20  1  0
  8  9  1  0
 11 21  1  0
  5 21  1  0
  9 10  1  0
M  END
> <Source_Id>
C12233

> <Synonyms>
Lycoramine
 1,2-Dihydrogalanthamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lycoramine

> <Canonical_Smiles>
COc1ccc2CN(C)CC[C@@]34CC[C@H](O)C[C@@H]3Oc1c24

> <MMDid>
9099

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   16.2375  -17.4208    0.0000 C   0  0
   16.2375  -18.2458    0.0000 C   0  0
   16.9537  -18.6583    0.0000 C   0  0
   17.6657  -17.4208    0.0000 C   0  0
   16.9537  -17.0083    0.0000 C   0  0
   18.3793  -17.0098    0.0000 C   0  0  2  0  0  0
   19.0934  -17.4229    0.0000 C   0  0
   19.8082  -17.0109    0.0000 C   0  0
   19.8088  -16.1859    0.0000 C   0  0  2  0  0  0
   19.0946  -15.7729    0.0000 C   0  0
   18.3799  -16.1848    0.0000 C   0  0  2  0  0  0
   20.5236  -15.7739    0.0000 O   0  0
   18.3750  -17.8333    0.0000 C   0  0
   17.6584  -18.2421    0.0000 C   0  0
   19.0875  -18.2458    0.0000 C   0  0
   18.3731  -18.6543    0.0000 C   0  0
   18.7792  -19.3667    0.0000 N   0  0
   15.5232  -17.0080    0.0000 O   0  0
   14.8042  -17.4125    0.0000 C   0  0
   17.2792  -16.0875    0.0000 O   0  0
  9 10  1  0
 11 10  1  1
 11  6  1  0
  4  6  1  0
  5  1  1  0
  9 12  1  6
  6 13  1  6
  1  2  2  0
  2  3  1  0
 13 15  1  0
  3 14  2  0
 14 16  1  0
 14  4  1  0
 16 17  1  0
 15 17  1  0
  4  5  2  0
  1 18  1  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 11 20  1  0
  5 20  1  0
  8  9  1  0
M  END
> <Source_Id>
C12234

> <Synonyms>
Epinorlycoramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epinorlycoramine

> <Canonical_Smiles>
COc1ccc2CNCC[C@@]34CC[C@@H](O)C[C@@H]3Oc1c24

> <MMDid>
9100

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910582D

 20 23  0  0  0  0            999 V2000
   17.0007  -17.1199    0.0000 C   0  0
   20.1421  -18.3924    0.0000 C   0  0
   20.4663  -17.6199    0.0000 C   0  0
   17.0283  -18.7406    0.0000 C   0  0
   16.3042  -17.5406    0.0000 C   0  0
   16.3180  -18.3475    0.0000 C   0  0
   15.5973  -18.7717    0.0000 O   0  0
   14.8732  -18.3648    0.0000 C   0  0
   15.5822  -17.1414    0.0000 O   0  0
   14.8625  -17.5458    0.0000 C   0  0
   19.8134  -17.0836    0.0000 C   0  0
   19.8061  -16.2725    0.0000 C   0  0
   19.1000  -15.8734    0.0000 C   0  0
   18.4013  -16.2852    0.0000 C   0  0
   19.1146  -17.4955    0.0000 C   0  0
   18.4091  -17.0963    0.0000 C   0  0
   17.7107  -17.5077    0.0000 C   0  0
   17.7177  -18.3182    0.0000 C   0  0
   18.4232  -18.7174    0.0000 C   0  0
   19.1217  -18.3061    0.0000 N   0  0
  5  9  1  0
 17  1  1  0
  9 10  1  0
 20  2  1  0
 11  3  1  0
 18  4  1  0
  1  5  2  0
 15 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  2  3  1  0
  5  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  END
> <Source_Id>
C12235

> <Synonyms>
Assoanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Assoanine

> <Canonical_Smiles>
COc1cc2CN3CCc4cccc(c2cc1OC)c34

> <MMDid>
9101

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910582D

 21 24  0  0  0  0            999 V2000
   17.0007  -16.7324    0.0000 C   0  0
   20.1421  -18.0049    0.0000 C   0  0
   20.4663  -17.2324    0.0000 C   0  0
   17.0283  -18.3531    0.0000 C   0  0
   16.3042  -17.1531    0.0000 C   0  0
   16.3180  -17.9600    0.0000 C   0  0
   15.5973  -18.3842    0.0000 O   0  0
   14.8732  -17.9773    0.0000 C   0  0
   15.5822  -16.7539    0.0000 O   0  0
   14.8625  -17.1583    0.0000 C   0  0
   19.8134  -16.6961    0.0000 C   0  0
   19.8061  -15.8850    0.0000 C   0  0
   19.1000  -15.4859    0.0000 C   0  0
   18.4013  -15.8977    0.0000 C   0  0
   19.1146  -17.1080    0.0000 C   0  0
   18.4091  -16.7088    0.0000 C   0  0
   17.7107  -17.1202    0.0000 C   0  0
   17.7177  -17.9307    0.0000 C   0  0
   18.4232  -18.3299    0.0000 C   0  0
   19.1217  -17.9186    0.0000 N   0  0
   18.4304  -19.1549    0.0000 O   0  0
 17  1  1  0
  9 10  1  0
 20  2  1  0
 11  3  1  0
 18  4  1  0
  1  5  2  0
 15 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  2  3  1  0
  5  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  5  9  1  0
 19 21  2  0
M  END
> <Source_Id>
C12236

> <Synonyms>
Oxoassoanine
 Dihydropratosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxoassoanine

> <Canonical_Smiles>
COc1cc2C(=O)N3CCc4cccc(c2cc1OC)c34

> <MMDid>
9102

> <Molecular_Formula>
C17H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.105194

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   18.4000  -18.1736    0.0000 C   0  0  2  0  0  0
   19.1103  -18.5805    0.0000 C   0  0  2  0  0  0
   17.7069  -18.5874    0.0000 C   0  0
   18.3931  -17.3564    0.0000 C   0  0  1  0  0  0
   19.1448  -19.3702    0.0000 N   0  0
   19.8276  -18.1426    0.0000 C   0  0
   17.7138  -19.3977    0.0000 C   0  0
   16.9965  -18.1908    0.0000 C   0  0
   19.0966  -16.9426    0.0000 C   0  0  2  0  0  0
   18.4241  -19.7943    0.0000 C   0  0
   20.1379  -19.4633    0.0000 C   0  0
   19.8103  -17.3426    0.0000 C   0  0
   20.4621  -18.6908    0.0000 C   0  0
   17.0241  -19.8115    0.0000 C   0  0
   16.3000  -18.6115    0.0000 C   0  0
   16.3138  -19.4184    0.0000 C   0  0
   15.5931  -19.8426    0.0000 O   0  0
   14.8690  -19.4357    0.0000 C   0  0
   15.5780  -18.2122    0.0000 O   0  0
   17.6752  -16.9498    0.0000 O   0  0
   19.0880  -16.1176    0.0000 O   0  0
   18.3708  -15.7042    0.0000 C   0  0
   17.6542  -16.1125    0.0000 C   0  0
   18.3729  -14.8792    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
  7 10  1  0
  9 12  1  0
 11 13  1  0
 15 16  1  0
 15 19  1  0
  1  2  1  0
  4 20  1  6
  1  3  1  6
  9 21  1  1
  1  4  1  0
 21 22  1  0
  2  5  1  1
 22 23  1  0
  2  6  1  0
 22 24  2  0
M  END
> <Source_Id>
C12237

> <Synonyms>
2-O-Acetylpseudolycorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-Acetylpseudolycorine

> <Canonical_Smiles>
COc1cc2CN3CCC4=C[C@H](OC(=O)C)[C@@H](O)[C@H]([C@H]34)c2cc1O

> <MMDid>
9103

> <Molecular_Formula>
C18H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.141974

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.0491  -18.3906    0.0000 C   0  0  3  0  0  0
   18.7385  -17.9682    0.0000 N   0  0
   18.0215  -16.7699    0.0000 C   0  0  1  0  0  0
   18.7270  -17.1580    0.0000 C   0  0
   19.4159  -16.7411    0.0000 C   0  0
   19.3992  -15.9361    0.0000 C   0  0  1  0  0  0
   18.6937  -15.5480    0.0000 C   0  0
   18.0049  -15.9649    0.0000 C   0  0
   20.1050  -15.5089    0.0000 O   0  0
   20.8167  -15.9208    0.0000 C   0  0
   18.0673  -19.2154    0.0000 O   0  0
   18.7333  -16.3500    0.0000 C   0  0
   19.4500  -17.5500    0.0000 C   0  0
   17.3388  -17.9975    0.0000 C   0  0
   17.3251  -17.1940    0.0000 C   0  0
   16.6223  -16.8041    0.0000 C   0  0
   15.9333  -17.2178    0.0000 C   0  0
   15.9470  -18.0213    0.0000 C   0  0
   16.6498  -18.4112    0.0000 C   0  0
   15.2119  -16.8176    0.0000 O   0  0
   15.2397  -18.4460    0.0000 O   0  0
   14.5183  -18.0458    0.0000 C   0  0
   14.5045  -17.2422    0.0000 C   0  0
  1 11  1  4
  4  2  1  0
  3 12  1  6
  2  1  1  0
  2 13  1  6
 12 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 15  1  0
 17 20  1  0
  6  9  1  1
 18 21  1  0
  1 14  1  0
 21 22  1  0
  9 10  1  0
 20 23  1  0
M  END
> <Source_Id>
C12238

> <Synonyms>
Papyramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Papyramine

> <Canonical_Smiles>
CO[C@H]1CC2N3CC[C@@]2(C=C1)c4cc(OC)c(OC)cc4C3O

> <MMDid>
9104

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   16.9632  -17.1699    0.0000 C   0  0
   16.9908  -18.7906    0.0000 C   0  0
   16.2667  -17.5906    0.0000 C   0  0
   16.2805  -18.3975    0.0000 C   0  0
   15.5598  -18.8217    0.0000 O   0  0
   14.8357  -18.4148    0.0000 C   0  0
   15.5447  -17.1914    0.0000 O   0  0
   19.7759  -17.1336    0.0000 C   0  0  1  0  0  0
   19.7686  -16.3225    0.0000 C   0  0
   19.0771  -17.5455    0.0000 C   0  0  2  0  0  0
   18.3716  -17.1463    0.0000 C   0  0  1  0  0  0
   17.6732  -17.5577    0.0000 C   0  0
   17.6802  -18.3682    0.0000 C   0  0
   18.3857  -18.7674    0.0000 C   0  0
   19.0842  -18.3561    0.0000 O   0  0
   18.3638  -16.3352    0.0000 C   0  0  1  0  0  0
   19.0636  -15.9195    0.0000 C   0  0
   18.8845  -15.1255    0.0000 C   0  0
   18.0740  -15.0506    0.0000 C   0  0
   17.7522  -15.7982    0.0000 N   0  0
   20.4875  -17.5458    0.0000 O   0  0
   16.9474  -15.9797    0.0000 C   0  0
   18.3929  -19.5924    0.0000 O   0  0
  3  4  1  0
 10 11  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  1  0
 10 15  1  1
  3  7  1  0
 12  1  1  0
 13  2  1  0
 10  8  1  0
  8  9  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
  9 17  2  0
  8 21  1  6
 16 11  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
 20 22  1  0
  5  6  1  0
 14 23  2  0
M  END
> <Source_Id>
C12239

> <Synonyms>
9-O-Demethyl-2alpha-hydroxyhomolycorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-O-Demethyl-2alpha-hydroxyhomolycorine

> <Canonical_Smiles>
COc1cc2C(=O)O[C@@H]3[C@@H](O)C=C4CCN(C)[C@H]4[C@@H]3c2cc1O

> <MMDid>
9105

> <Molecular_Formula>
C17H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.126324

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    9.5882   -6.0824    0.0000 C   0  0
    9.6158   -7.7031    0.0000 C   0  0
    8.8917   -6.5031    0.0000 C   0  0
    8.9055   -7.3100    0.0000 C   0  0
    8.1848   -7.7342    0.0000 O   0  0
    8.1697   -6.1039    0.0000 O   0  0
   12.4009   -6.0461    0.0000 C   0  0  1  0  0  0
   12.3936   -5.2350    0.0000 C   0  0
   11.7021   -6.4580    0.0000 C   0  0  2  0  0  0
   10.9966   -6.0588    0.0000 C   0  0  1  0  0  0
   10.2982   -6.4702    0.0000 C   0  0
   10.3052   -7.2807    0.0000 C   0  0
   11.0107   -7.6799    0.0000 C   0  0
   11.7092   -7.2686    0.0000 O   0  0
   10.9888   -5.2477    0.0000 C   0  0  1  0  0  0
   11.6886   -4.8320    0.0000 C   0  0
   11.5095   -4.0380    0.0000 C   0  0
   10.6990   -3.9631    0.0000 C   0  0
   10.3772   -4.7107    0.0000 N   0  0
    9.5724   -4.8922    0.0000 C   0  0
   13.1125   -6.4583    0.0000 O   0  0
   13.8250   -6.0417    0.0000 C   0  0
   14.5375   -6.4542    0.0000 C   0  0
   13.8232   -5.2167    0.0000 O   0  0
    7.4500   -6.5083    0.0000 C   0  0
    8.1792   -8.5583    0.0000 C   0  0
   11.0179   -8.5049    0.0000 O   0  0
    6.7375   -6.0958    0.0000 C   0  0
    6.0250   -6.5083    0.0000 C   0  0
    7.4447   -7.3333    0.0000 O   0  0
    5.3100   -6.0967    0.0000 C   0  0
    6.0260   -7.3333    0.0000 O   0  0
  7  8  1  0
  8 16  2  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 15 10  1  0
 19 20  1  0
  1  3  2  0
  7 21  1  6
  2  4  2  0
  4  5  1  0
  3  4  1  0
 21 22  1  0
 22 23  1  0
  3  6  1  0
 22 24  2  0
  9 10  1  0
  6 25  1  0
 10 11  1  1
  5 26  1  0
 11 12  2  0
 12 13  1  0
 13 27  2  0
 13 14  1  0
 25 28  1  0
  9 14  1  1
 28 29  1  0
 11  1  1  0
 25 30  2  0
 12  2  1  0
 29 31  1  0
  9  7  1  0
 29 32  1  0
M  END
> <Source_Id>
C12240

> <Synonyms>
Dubiusine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dubiusine

> <Canonical_Smiles>
COc1cc2C(=O)O[C@@H]3[C@@H](OC(=O)C)C=C4CCN(C)[C@H]4[C@@H]3c2cc1OC(=O)CC(C)O

> <MMDid>
9106

> <Molecular_Formula>
C23H27NO8

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.173669

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   17.6647  -18.2861    0.0000 C   0  0
   18.3853  -17.8792    0.0000 C   0  0  1  0  0  0
   17.6612  -19.1137    0.0000 C   0  0
   16.9509  -17.8689    0.0000 C   0  0
   18.3991  -17.0516    0.0000 C   0  0  1  0  0  0
   19.0991  -18.2999    0.0000 C   0  0  2  0  0  0
   16.9474  -19.5275    0.0000 C   0  0
   18.3750  -19.5344    0.0000 C   0  0  2  0  0  0
   16.2302  -18.2792    0.0000 C   0  0
   19.1129  -16.6447    0.0000 C   0  0
   17.7957  -16.4964    0.0000 N   0  0
   19.0957  -19.1275    0.0000 O   0  0
   19.8198  -17.8930    0.0000 C   0  0
   16.2267  -19.1102    0.0000 C   0  0
   18.3819  -20.3654    0.0000 O   0  0
   15.5026  -17.8792    0.0000 O   0  0
   19.8267  -17.0689    0.0000 C   0  0
   18.9474  -15.8378    0.0000 C   0  0
   18.1371  -15.7482    0.0000 C   0  0
   17.0819  -16.9171    0.0000 C   0  0
   15.5095  -19.5206    0.0000 O   0  0
   14.7991  -18.3068    0.0000 C   0  0
   14.7957  -19.1033    0.0000 C   0  0
   19.0998  -20.7719    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  6
  5 11  1  0
  6 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  6
  9 16  1  0
 10 17  2  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 14 21  1  0
 16 22  1  0
 21 23  1  0
  8 12  1  0
  9 14  1  0
 13 17  1  0
 18 19  1  0
 15 24  1  0
  2  1  1  1
M  END
> <Source_Id>
C12241

> <Synonyms>
O-Methyllycorenine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Methyllycorenine

> <Canonical_Smiles>
CO[C@H]1O[C@@H]2CC=C3CCN(C)[C@H]3[C@@H]2c4cc(OC)c(OC)cc14

> <MMDid>
9107

> <Molecular_Formula>
C19H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.178359

$$$$

  SciTegic01210910582D

 26 31  0  0  1  0            999 V2000
   16.9898  -17.1731    0.0000 C   0  0  2  0  0  0
   16.2761  -17.5839    0.0000 C   0  0
   17.7076  -17.5993    0.0000 C   0  0  1  0  0  0
   17.0037  -16.3515    0.0000 C   0  0  2  0  0  0
   16.2607  -18.4069    0.0000 C   0  0
   15.5597  -17.1591    0.0000 C   0  0
   18.4213  -17.1955    0.0000 C   0  0
   17.7006  -18.4279    0.0000 N   0  0
   17.7230  -15.9477    0.0000 C   0  0
   16.9785  -18.8331    0.0000 C   0  0
   14.8390  -17.5769    0.0000 C   0  0
   18.4352  -16.3683    0.0000 C   0  0
   19.1251  -17.6147    0.0000 C   0  0
   18.4184  -18.8402    0.0000 C   0  0
   19.1476  -15.9701    0.0000 C   0  0
   19.8430  -17.2053    0.0000 C   0  0
   19.8569  -16.3823    0.0000 C   0  0
   20.6183  -17.4746    0.0000 O   0  0
   20.6408  -16.1468    0.0000 O   0  0
   21.1146  -16.8170    0.0000 C   0  0
   15.5447  -18.8282    0.0000 C   0  0
   14.8320  -18.4055    0.0000 C   0  0
   14.2097  -18.9527    0.0000 O   0  0
   14.5379  -19.7135    0.0000 C   0  0
   15.3629  -19.6366    0.0000 O   0  0
   16.2953  -15.9287    0.0000 O   0  0
  3  8  1  1
  4  9  1  0
  5 21  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  8 10  1  0
  9 12  1  0
 11 22  1  0
 16 17  1  0
 19 20  1  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  4 26  1  1
  2  6  1  0
  3  7  1  0
M  END
> <Source_Id>
C12242

> <Synonyms>
Chelidonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chelidonine

> <Canonical_Smiles>
CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@@H]14

> <MMDid>
9108

> <Molecular_Formula>
C20H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.126324

$$$$

  SciTegic01210910582D

 19 23  0  0  1  0            999 V2000
   18.2437  -17.1917    0.0000 C   0  0
   18.9644  -17.5951    0.0000 C   0  0  1  0  0  0
   17.5506  -17.6055    0.0000 C   0  0
   18.2368  -16.3676    0.0000 C   0  0
   18.9955  -18.3917    0.0000 N   0  0
   19.6817  -17.1607    0.0000 C   0  0  1  0  0  0
   17.5575  -18.4158    0.0000 C   0  0
   16.8368  -17.2055    0.0000 C   0  0
   18.9472  -15.9503    0.0000 C   0  0
   18.2679  -18.8193    0.0000 C   0  0
   19.9955  -18.4883    0.0000 C   0  0
   20.3196  -17.7124    0.0000 C   0  0
   19.6644  -16.3572    0.0000 C   0  0
   16.8610  -18.8365    0.0000 C   0  0
   16.1369  -17.6262    0.0000 C   0  0
   16.1472  -18.4331    0.0000 C   0  0
   15.3644  -17.3848    0.0000 O   0  0
   15.3782  -18.6917    0.0000 O   0  0
   14.8989  -18.0434    0.0000 C   0  0
  1  4  1  0
  2  5  1  6
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  6
  6 13  1  0
  7 14  1  0
  8 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
  7 10  1  0
  9 13  1  0
 11 12  1  0
 15 16  1  0
 18 19  1  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C12243

> <Synonyms>
(+/-)-gamma-Lycorane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-gamma-Lycorane

> <Canonical_Smiles>
C1C[C@@H]2CCN3Cc4cc5OCOc5cc4C(C1)[C@H]23

> <MMDid>
9109

> <Molecular_Formula>
C16H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.141579

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
    7.2917  -10.6083    0.0000 N   0  0
    8.0042  -10.1958    0.0000 C   0  0
    8.7167  -10.6042    0.0000 C   0  0
    9.4292  -10.1917    0.0000 C   0  0
   10.1417  -10.6000    0.0000 C   0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
M  END
> <Source_Id>
C12244

> <Synonyms>
3-Buten-1-amine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Buten-1-amine

> <Canonical_Smiles>
NCCC=C

> <MMDid>
9110

> <Molecular_Formula>
C4H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
71.073499

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    1.0458   -9.1457    0.0000 O   0  0
    0.3749   -9.6264    0.0000 C   0  0
    0.6260  -10.4133    0.0000 N   0  0
    1.4521  -10.4161    0.0000 N   0  0
    1.7088   -9.6310    0.0000 C   0  0
    2.4208   -9.2167    0.0000 N   0  0
    3.1333   -9.6250    0.0000 C   0  0
    3.8458   -9.2125    0.0000 C   0  0
    4.5583   -9.6208    0.0000 C   0  0
    5.2708   -9.2083    0.0000 C   0  0
   -0.3417   -9.2125    0.0000 C   0  0
   -1.0542   -9.6250    0.0000 O   0  0
   -1.7667   -9.2125    0.0000 C   0  0
   -0.3421   -8.3875    0.0000 O   0  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  9 10  2  0
  5  1  1  0
  2 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  2  0
 11 14  2  0
M  END
> <Source_Id>
C12245

> <Synonyms>
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate

> <Canonical_Smiles>
COC(=O)c1oc(NCCC=C)nn1

> <MMDid>
9111

> <Molecular_Formula>
C8H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.080042

$$$$

  SciTegic01210910582D

 46 48  0  0  1  0            999 V2000
   12.1909  -45.6445    0.0000 C   0  0
   11.5069  -46.0361    0.0000 C   0  0
   12.2013  -44.8611    0.0000 C   0  0
   12.8598  -46.0464    0.0000 C   0  0
   10.8263  -45.5624    0.0000 C   0  0
   11.5069  -46.8229    0.0000 C   0  0
   12.8770  -44.4798    0.0000 C   0  0
   11.5276  -44.4281    0.0000 C   0  0
   13.5515  -45.6583    0.0000 C   0  0
   12.8529  -46.8333    0.0000 O   0  0
   10.8504  -44.7956    0.0000 C   0  0
   12.0592  -47.3835    0.0000 O   0  0
   13.5515  -44.8749    0.0000 C   0  0
   12.8874  -43.6895    0.0000 O   0  0
   10.8401  -44.0088    0.0000 C   0  0
    8.7741  -46.8202    0.0000 C   0  0
   14.2356  -44.4936    0.0000 N   0  0
    8.7741  -46.0292    0.0000 C   0  0
   14.2425  -43.7102    0.0000 C   0  0
    9.5038  -45.6376    0.0000 C   0  0
   14.9223  -43.3317    0.0000 C   0  0
   13.5687  -43.3152    0.0000 O   0  0
    9.5245  -44.8714    0.0000 C   0  0  1  0  0  0
   14.9326  -42.5518    0.0000 C   0  0
   10.1974  -44.3902    0.0000 C   0  0  2  0  0  0
    8.8328  -44.4798    0.0000 O   0  0
   14.2666  -42.1498    0.0000 C   0  0
   10.2112  -43.6206    0.0000 C   0  0  2  0  0  0
    9.5141  -43.9950    0.0000 C   0  0
   13.5860  -42.5346    0.0000 C   0  0
   10.8918  -43.2531    0.0000 C   0  0  1  0  0  0
    9.5245  -43.2255    0.0000 O   0  0
   12.9150  -42.1325    0.0000 C   0  0  1  0  0  0
   10.9056  -42.4835    0.0000 C   0  0  1  0  0  0
   10.2009  -42.8614    0.0000 C   0  0
   12.2420  -42.5104    0.0000 C   0  0  1  0  0  0
   12.9081  -41.3423    0.0000 C   0  0
   11.5828  -42.1084    0.0000 C   0  0  1  0  0  0
   10.2112  -42.0808    0.0000 O   0  0
   12.2248  -43.2842    0.0000 O   0  0
   11.5793  -41.3148    0.0000 C   0  0
   15.6172  -43.7480    0.0000 C   0  0
    8.7958  -45.2333    0.0000 C   0  0
    8.1958  -47.3875    0.0000 C   0  0
   10.1250  -45.9583    0.0000 O   0  0
    8.0750  -45.6375    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 11 15  1  0
 13 17  1  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 25 28  1  0
 25 29  1  6
 27 30  2  0
 28 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  0
 31 35  1  1
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  6
 36 40  1  6
 38 41  1  6
  8 11  2  0
  9 13  2  0
 36 38  1  0
 21 42  1  0
  1  2  1  0
 20 43  1  0
  1  3  2  0
 16 44  1  0
  1  4  1  0
  5 45  1  0
 16  6  1  0
 43 46  1  0
M  END
> <Source_Id>
C12246
LMPK05000007

> <Synonyms>
Protorifamycin I
LMPK05000007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Protorifamycin I

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\C(=C/C(CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)C2=O

> <MMDid>
9112

> <Molecular_Formula>
C35H45NO10

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.304349

$$$$

  SciTegic01210910582D

 47 49  0  0  1  0            999 V2000
   22.4159  -29.6987    0.0000 C   0  0
   21.7319  -30.0903    0.0000 C   0  0
   22.4263  -28.9153    0.0000 C   0  0
   23.0848  -30.1006    0.0000 C   0  0
   21.0513  -29.6166    0.0000 C   0  0
   21.7319  -30.8771    0.0000 C   0  0
   23.1020  -28.5340    0.0000 C   0  0
   21.7526  -28.4823    0.0000 C   0  0
   23.7765  -29.7125    0.0000 C   0  0
   23.0779  -30.8875    0.0000 O   0  0
   21.0754  -28.8498    0.0000 C   0  0
   22.2842  -31.4377    0.0000 O   0  0
   23.7765  -28.9291    0.0000 C   0  0
   23.1124  -27.7437    0.0000 O   0  0
   21.0651  -28.0630    0.0000 C   0  0
   18.9991  -30.8744    0.0000 C   0  0
   24.4606  -28.5478    0.0000 N   0  0
   18.9991  -30.0834    0.0000 C   0  0
   24.4675  -27.7644    0.0000 C   0  0
   19.7288  -29.6918    0.0000 C   0  0
   25.1473  -27.3859    0.0000 C   0  0
   23.7937  -27.3694    0.0000 O   0  0
   19.7495  -28.9256    0.0000 C   0  0  1  0  0  0
   25.1576  -26.6060    0.0000 C   0  0
   20.4224  -28.4444    0.0000 C   0  0  2  0  0  0
   19.0578  -28.5340    0.0000 O   0  0
   24.4916  -26.2040    0.0000 C   0  0
   20.4362  -27.6748    0.0000 C   0  0  2  0  0  0
   19.7391  -28.0492    0.0000 C   0  0
   23.8110  -26.5888    0.0000 C   0  0
   21.1168  -27.3073    0.0000 C   0  0  1  0  0  0
   19.7495  -27.2797    0.0000 O   0  0
   23.1400  -26.1867    0.0000 C   0  0  1  0  0  0
   21.1306  -26.5377    0.0000 C   0  0  1  0  0  0
   20.4259  -26.9156    0.0000 C   0  0
   22.4670  -26.5646    0.0000 C   0  0  1  0  0  0
   23.1331  -25.3965    0.0000 C   0  0
   21.8078  -26.1626    0.0000 C   0  0  1  0  0  0
   20.4362  -26.1350    0.0000 O   0  0
   22.4498  -27.3384    0.0000 O   0  0
   21.8043  -25.3690    0.0000 C   0  0
   25.8422  -27.8022    0.0000 C   0  0
   19.0208  -29.2875    0.0000 C   0  0
   18.4208  -31.4417    0.0000 C   0  0
   20.3500  -30.0125    0.0000 O   0  0
   18.3000  -29.6917    0.0000 O   0  0
   21.7458  -27.6542    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 11 15  1  0
 13 17  1  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 25 28  1  0
 25 29  1  6
 27 30  2  0
 28 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  0
 31 35  1  1
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  6
 36 40  1  6
 38 41  1  6
  8 11  2  0
  9 13  2  0
 36 38  1  0
 21 42  1  0
  1  2  1  0
 20 43  1  0
  1  3  2  0
 16 44  1  0
  1  4  1  0
  5 45  1  0
 16  6  1  0
 43 46  1  0
  2  5  2  0
  8 47  1  0
M  END
> <Source_Id>
C12247
LMPK05000008

> <Synonyms>
Rifamycin W
LMPK05000008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rifamycin W

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)NC2=CC(=O)c3c(C(=O)\C(=C/C(CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)c(O)c(C)c(O)c3C2=O

> <MMDid>
9113

> <Molecular_Formula>
C35H45NO11

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.299264

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    3.6875   -8.9000    0.0000 C   0  0
    4.4079   -9.3125    0.0000 N   0  0
    5.1240   -8.0708    0.0000 C   0  0
    5.1249   -8.9006    0.0000 C   0  0
    5.9146   -9.1549    0.0000 N   0  0
    6.4032   -8.4822    0.0000 C   0  0
    5.9131   -7.8148    0.0000 N   0  0
    2.9667   -9.3083    0.0000 O   0  0
    7.2292   -8.4792    0.0000 O   0  0
    5.1167   -7.2417    0.0000 O   0  0
    3.6833   -8.0750    0.0000 N   0  0
    4.4042   -7.6583    0.0000 C   0  0
    3.6042   -7.4417    0.0000 O   0  0
    4.1875   -6.8583    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  2  0
  6  9  2  0
  1  2  1  0
  3 10  1  0
  1 11  1  0
  2  4  1  0
  3 12  1  0
  3  4  1  0
 12 13  1  0
  4  5  2  0
 12 14  2  0
M  END
> <Source_Id>
C12248

> <Synonyms>
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate

> <Canonical_Smiles>
NC(=O)NC1=NC(=O)NC1(O)C(=O)O

> <MMDid>
9114

> <Molecular_Formula>
C5H6N4O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.033821

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
    3.4958   -7.3375    0.0000 C   0  0  2  0  0  0
    3.4958   -8.1625    0.0000 O   0  0
    4.2120   -8.5750    0.0000 C   0  0  1  0  0  0
    4.9240   -8.1625    0.0000 C   0  0  2  0  0  0
    4.9240   -7.3375    0.0000 C   0  0  1  0  0  0
    4.2120   -6.9250    0.0000 C   0  0  1  0  0  0
    2.7816   -6.9246    0.0000 O   0  0
    4.2131   -9.4000    0.0000 C   0  0
    5.6388   -6.9255    0.0000 O   0  0
    4.2131   -6.1000    0.0000 O   0  0
    5.6388   -8.5745    0.0000 O   0  0
    3.4991   -9.8134    0.0000 O   0  0
    2.0714   -5.6862    0.0000 C   0  0
    2.0680   -6.5103    0.0000 C   0  0
    2.7852   -5.2759    0.0000 C   0  0
    1.3576   -5.2690    0.0000 O   0  0
    1.3507   -6.9207    0.0000 C   0  0
    2.7887   -4.4517    0.0000 C   0  0
    3.4956   -5.6931    0.0000 C   0  0
    0.6404   -5.6793    0.0000 C   0  0
    0.6370   -6.5034    0.0000 C   0  0
    1.3473   -7.7448    0.0000 O   0  0
    3.5025   -4.0414    0.0000 C   0  0
    4.2128   -5.2828    0.0000 C   0  0
   -0.0699   -5.2655    0.0000 C   0  0
   -0.0699   -6.9172    0.0000 C   0  0
    4.2163   -4.4586    0.0000 C   0  0
   -0.7872   -5.6793    0.0000 C   0  0
   -0.7872   -6.5034    0.0000 C   0  0
   -0.0699   -7.7414    0.0000 O   0  0
    4.9335   -4.0483    0.0000 O   0  0
   -1.5010   -5.2655    0.0000 O   0  0
  3  4  1  0
  6 10  1  6
  4  5  1  0
  4 11  1  6
  5  6  1  0
  8 12  1  0
  6  1  1  0
  1  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  5  9  1  1
 13 14  2  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14  7  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 17 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  2  0
 21 26  2  0
 23 27  1  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 20 21  1  0
 24 27  2  0
 28 29  2  0
M  END
> <Source_Id>
C12249

> <Synonyms>
Kaempferol 3-O-glucoside
 Kaempferol 3-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaempferol 3-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9115

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
   10.3966   -8.9803    0.0000 C   0  0
   11.1172   -8.5665    0.0000 C   0  0
   10.3931   -9.8113    0.0000 C   0  0
    9.6828   -8.5665    0.0000 C   0  0
   11.1241   -7.7424    0.0000 C   0  0
    9.6828  -10.2217    0.0000 C   0  0
   11.1103  -10.2251    0.0000 C   0  0
    8.9621   -8.9803    0.0000 C   0  0
   11.8310   -9.8182    0.0000 N   0  0
   11.8448   -7.3355    0.0000 C   0  0
    8.9655   -9.8113    0.0000 C   0  0
   11.1034  -11.0527    0.0000 O   0  0
    8.1724   -8.7251    0.0000 O   0  0
   12.5586   -7.7527    0.0000 C   0  0
    8.1759  -10.0665    0.0000 O   0  0
    7.6862   -9.3975    0.0000 C   0  0
   12.5517   -8.5803    0.0000 C   0  0
   11.8309   -8.9964    0.0000 C   0  0
   12.8315   -9.8975    0.0000 C   0  0
   13.1701   -9.1372    0.0000 C   0  0
  2 18  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
 18  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
 17 14  2  0
 11 15  1  0
 13 16  1  0
  7  9  1  0
  8 11  2  0
 10 14  1  0
 15 16  1  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
 17 18  1  0
 19 20  1  0
 20 17  1  0
  9 19  1  0
M  END
> <Source_Id>
C12250

> <Synonyms>
Anhydrolycorinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anhydrolycorinone

> <Canonical_Smiles>
O=C1N2CCc3cccc(c4cc5OCOc5cc14)c23

> <MMDid>
9116

> <Molecular_Formula>
C16H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.073894

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   14.6055  -13.7032    0.0000 O   0  0
   15.3041  -12.4875    0.0000 C   0  0
   15.3041  -13.2334    0.0000 C   0  0
   15.9495  -13.6083    0.0000 C   0  0
   16.5866  -13.2334    0.0000 C   0  0
   16.5866  -12.4875    0.0000 C   0  0
   15.9495  -12.1167    0.0000 C   0  0
   15.9463  -14.3542    0.0000 O   0  0
   14.6566  -12.1163    0.0000 I   0  0
   16.5824  -14.7257    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  3  1  1  0
  2  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C12251

> <Synonyms>
2-Iodo-6-methoxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Iodo-6-methoxyphenol

> <Canonical_Smiles>
COc1cccc(I)c1O

> <MMDid>
9117

> <Molecular_Formula>
C7H7IO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.949073

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   21.9490  -18.8797    0.0000 C   0  0
   21.2283  -19.2832    0.0000 O   0  0
   20.5145  -18.8625    0.0000 C   0  0
   20.5283  -18.0349    0.0000 C   0  0
   19.7939  -19.2694    0.0000 C   0  0
   19.8111  -17.6108    0.0000 C   0  0
   19.0801  -18.8487    0.0000 C   0  0
   19.0904  -18.0211    0.0000 C   0  0
   18.3766  -17.5970    0.0000 C   0  0
   17.6525  -18.0039    0.0000 N   0  0
   16.9387  -17.5797    0.0000 C   0  0
   16.2180  -17.9866    0.0000 C   0  0
   15.5042  -17.5625    0.0000 C   0  0
   15.5180  -16.7384    0.0000 C   0  0
   14.7835  -17.9763    0.0000 C   0  0
   14.8042  -16.3177    0.0000 C   0  0
   14.0697  -17.5522    0.0000 C   0  0
   14.0801  -16.7211    0.0000 C   0  0
   13.3768  -16.3039    0.0000 O   0  0
   18.3865  -16.7721    0.0000 O   0  0
   17.6425  -18.8288    0.0000 C   0  0
   19.8179  -16.7858    0.0000 Br  0  0
   19.7862  -20.0944    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7  8  1  0
 17 18  1  0
  9 20  2  0
  1  2  1  0
 10 21  1  0
  2  3  1  0
  6 22  1  0
  3  4  2  0
  5 23  1  0
M  END
> <Source_Id>
C12252

> <Synonyms>
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide

> <Canonical_Smiles>
COc1cc(Br)c(cc1O)C(=O)N(C)CCc2ccc(O)cc2

> <MMDid>
9118

> <Molecular_Formula>
C17H18BrNO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.0419216

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   15.2334  -18.9416    0.0000 C   0  0
   15.2334  -19.7666    0.0000 C   0  0
   15.9496  -20.1791    0.0000 C   0  0
   16.6616  -19.7666    0.0000 C   0  0
   16.6616  -18.9416    0.0000 C   0  0
   15.9496  -18.5291    0.0000 C   0  0
   17.3751  -18.5306    0.0000 C   0  0  2  0  0  0
   18.0893  -18.9437    0.0000 C   0  0
   18.8041  -18.5317    0.0000 C   0  0
   18.8047  -17.7067    0.0000 C   0  0  1  0  0  0
   18.0905  -17.2937    0.0000 C   0  0
   17.3757  -17.7056    0.0000 C   0  0  2  0  0  0
   16.2334  -17.5250    0.0000 O   0  0
   17.3764  -20.1786    0.0000 C   0  0
   17.3709  -19.3541    0.0000 C   0  0
   17.9542  -19.9375    0.0000 C   0  0
   17.7834  -20.8875    0.0000 N   0  0
   14.5191  -18.5288    0.0000 O   0  0
   19.5195  -17.2947    0.0000 O   0  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  7  1  0
  5  7  1  0
  6  1  1  0
 12 13  1  0
  6 13  1  0
  4 14  1  0
  1  2  2  0
  7 15  1  6
  2  3  1  0
 15 16  1  0
  3  4  2  0
 14 17  1  0
 16 17  1  0
  4  5  1  0
  1 18  1  0
  5  6  2  0
 10 19  1  1
  7  8  1  0
M  END
> <Source_Id>
C12253

> <Synonyms>
Norsanguinine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norsanguinine

> <Canonical_Smiles>
O[C@@H]1C[C@@H]2Oc3c(O)ccc4CNCC[C@]2(C=C1)c34

> <MMDid>
9119

> <Molecular_Formula>
C15H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.120844

$$$$

  SciTegic01210910582D

 34 39  0  0  1  0            999 V2000
   17.2401  -17.5337    0.0000 C   0  0  2  0  0  0
   17.9567  -17.1251    0.0000 C   0  0  2  0  0  0
   17.9611  -16.3001    0.0000 C   0  0
   17.2489  -15.8838    0.0000 C   0  0  2  0  0  0
   16.5322  -16.2925    0.0000 C   0  0
   16.5278  -17.1174    0.0000 C   0  0
   15.8079  -19.1792    0.0000 C   0  0
   15.8079  -17.5292    0.0000 C   0  0
   16.5199  -17.9417    0.0000 C   0  0
   16.5163  -18.7667    0.0000 C   0  0
   17.2290  -19.1822    0.0000 C   0  0
   17.9453  -18.7728    0.0000 N   0  0
   17.9488  -17.9478    0.0000 C   0  0  2  0  0  0
   15.0917  -18.7667    0.0000 C   0  0
   15.0941  -17.9400    0.0000 C   0  0
   14.3086  -17.6822    0.0000 O   0  0
   13.8208  -18.3496    0.0000 C   0  0
   14.3047  -19.0198    0.0000 O   0  0
   18.6542  -19.1833    0.0000 C   0  0
   18.6542  -20.0042    0.0000 C   0  0
   19.3667  -20.4167    0.0000 C   0  0
   19.3657  -21.2400    0.0000 C   0  0
   20.0782  -21.6525    0.0000 C   0  0
   20.7917  -21.2417    0.0000 C   0  0
   20.7927  -20.4184    0.0000 C   0  0
   20.0802  -20.0059    0.0000 C   0  0
   21.5056  -21.6550    0.0000 O   0  0
   17.2255  -20.0072    0.0000 O   0  0
   17.2533  -15.0588    0.0000 O   0  0
   18.7708  -17.9458    0.0000 C   0  0
   18.7792  -17.1250    0.0000 N   0  0
   19.3655  -16.5446    0.0000 C   0  0
   19.3519  -18.5315    0.0000 O   0  0
   17.9699  -14.6501    0.0000 C   0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8 15  1  0
 12 19  1  0
  2  3  1  6
 19 20  1  0
  3  4  1  0
 20 21  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  6
  9 10  1  0
 10 11  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 13 12  1  1
 11 28  2  0
 13  1  1  0
  4 29  1  6
  1  9  1  0
 13 30  1  0
  2 31  1  0
 31 30  1  0
  1  2  1  0
 31 32  1  0
 14  7  1  0
 30 33  2  0
  7 10  2  0
  9  8  2  0
 14 15  2  0
 29 34  1  0
M  END
> <Source_Id>
C12254

> <Synonyms>
(+)-Plicamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Plicamine

> <Canonical_Smiles>
CO[C@@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)C(=O)c5cc6OCOc6cc5[C@@]23C=C1

> <MMDid>
9120

> <Molecular_Formula>
C26H26N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.179088

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   18.2430  -18.0143    0.0000 C   0  0  2  0  0  0
   17.5361  -18.4350    0.0000 C   0  0
   18.9844  -18.4178    0.0000 C   0  0  2  0  0  0
   18.2223  -17.1523    0.0000 C   0  0  2  0  0  0
   17.5499  -19.2488    0.0000 C   0  0
   16.8223  -18.0454    0.0000 C   0  0
   19.7051  -17.9833    0.0000 C   0  0  1  0  0  0
   18.9706  -19.2281    0.0000 N   0  0
   18.9464  -16.7247    0.0000 C   0  0  1  0  0  0
   17.5085  -16.7557    0.0000 O   0  0
   16.8533  -19.6730    0.0000 C   0  0
   18.2671  -19.6454    0.0000 C   0  0
   16.1189  -18.4626    0.0000 C   0  0
   19.6878  -17.1316    0.0000 C   0  0  1  0  0  0
   20.4464  -18.3867    0.0000 O   0  0
   18.9223  -15.9005    0.0000 O   0  0
   16.1395  -19.2730    0.0000 C   0  0
   18.2740  -20.4902    0.0000 O   0  0
   15.3430  -18.2316    0.0000 O   0  0
   20.4120  -16.6902    0.0000 O   0  0
   15.3740  -19.5454    0.0000 O   0  0
   14.8809  -18.9005    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  1
  9 16  1  6
 11 17  2  0
 12 18  2  0
 13 19  1  0
 14 20  1  1
 17 21  1  0
 19 22  1  0
  8 12  1  0
  9 14  1  0
 13 17  1  0
 21 22  1  0
M  END
> <Source_Id>
C12255

> <Synonyms>
7-Deoxypancratistatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Deoxypancratistatin

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O

> <MMDid>
9121

> <Molecular_Formula>
C14H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.084854

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.2430  -17.6227    0.0000 C   0  0  2  0  0  0
   17.5361  -18.0434    0.0000 C   0  0
   18.9844  -18.0262    0.0000 C   0  0  2  0  0  0
   18.2223  -16.7607    0.0000 C   0  0  2  0  0  0
   17.5499  -18.8572    0.0000 C   0  0
   16.8223  -17.6538    0.0000 C   0  0
   19.7051  -17.5917    0.0000 C   0  0  1  0  0  0
   18.9706  -18.8365    0.0000 N   0  0
   18.9464  -16.3331    0.0000 C   0  0
   17.5085  -16.3641    0.0000 O   0  0
   16.8533  -19.2814    0.0000 C   0  0
   18.2671  -19.2538    0.0000 C   0  0
   16.1189  -18.0710    0.0000 C   0  0
   19.6878  -16.7400    0.0000 C   0  0  1  0  0  0
   20.4464  -17.9951    0.0000 O   0  0
   16.1395  -18.8814    0.0000 C   0  0
   18.2740  -20.0986    0.0000 O   0  0
   15.3430  -17.8400    0.0000 O   0  0
   20.4120  -16.2986    0.0000 O   0  0
   15.3740  -19.1538    0.0000 O   0  0
   14.8809  -18.5089    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  4 10  1  1
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  1
 11 16  2  0
 12 17  2  0
 13 18  1  0
 14 19  1  1
 16 20  1  0
 18 21  1  0
  8 12  1  0
  9 14  1  0
 13 16  1  0
 20 21  1  0
M  END
> <Source_Id>
C12256

> <Synonyms>
(+)-2,7-Dideoxypancratistatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-2,7-Dideoxypancratistatin

> <Canonical_Smiles>
O[C@@H]1C[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O

> <MMDid>
9122

> <Molecular_Formula>
C14H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.089939

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   17.3940  -17.0606    0.0000 C   0  0  2  0  0  0
   16.6803  -17.4714    0.0000 C   0  0
   18.1118  -17.4868    0.0000 C   0  0  1  0  0  0
   17.4079  -16.2390    0.0000 C   0  0  2  0  0  0
   16.6649  -18.2944    0.0000 C   0  0
   15.9639  -17.0466    0.0000 C   0  0
   18.8255  -17.0830    0.0000 C   0  0
   18.1048  -18.3154    0.0000 N   0  0
   18.1272  -15.8352    0.0000 C   0  0
   17.3827  -18.7206    0.0000 C   0  0
   15.2432  -17.4644    0.0000 C   0  0
   18.8394  -16.2558    0.0000 C   0  0
   19.5293  -17.5022    0.0000 C   0  0
   18.8226  -18.7277    0.0000 C   0  0
   19.5518  -15.8576    0.0000 C   0  0
   20.2472  -17.0928    0.0000 C   0  0
   20.2611  -16.2698    0.0000 C   0  0
   21.0225  -17.3621    0.0000 O   0  0
   21.0450  -16.0343    0.0000 O   0  0
   21.5188  -16.7045    0.0000 C   0  0
   15.9489  -18.7157    0.0000 C   0  0
   15.2362  -18.2930    0.0000 C   0  0
   16.6995  -15.8162    0.0000 O   0  0
   15.9475  -19.5407    0.0000 O   0  0
   15.2323  -19.9519    0.0000 C   0  0
   14.5176  -18.6982    0.0000 O   0  0
   13.8073  -18.2786    0.0000 C   0  0
  6 11  2  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
  8 10  1  0
  9 12  1  0
 11 22  1  0
 16 17  2  0
 19 20  1  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
 21 22  2  0
  4 23  1  1
  2  6  1  0
 21 24  1  0
  3  7  1  1
 24 25  1  0
  3  8  1  0
 22 26  1  0
  4  9  1  0
 26 27  1  0
  5 21  1  0
  5 10  1  0
M  END
> <Source_Id>
C12257

> <Synonyms>
(+/-)-Homochelidonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+/-)-Homochelidonine

> <Canonical_Smiles>
COc1ccc2[C@H]3[C@@H](O)Cc4cc5OCOc5cc4[C@H]3N(C)Cc2c1OC

> <MMDid>
9123

> <Molecular_Formula>
C21H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.157624

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   16.8500  -16.3542    0.0000 C   0  0  1  0  0  0
   16.0962  -16.0190    0.0000 O   0  0
   15.5444  -16.6324    0.0000 C   0  0
   16.8500  -15.5292    0.0000 C   0  0
   17.5662  -16.7667    0.0000 C   0  0
   17.5662  -15.1167    0.0000 C   0  0
   18.2782  -15.5292    0.0000 C   0  0
   18.2747  -16.3542    0.0000 C   0  0
   18.9874  -16.7697    0.0000 C   0  0
   18.9944  -15.1197    0.0000 C   0  0
   19.7071  -15.5353    0.0000 C   0  0
   19.7056  -16.3627    0.0000 C   0  0
   20.4921  -16.6199    0.0000 O   0  0
   20.9796  -15.9514    0.0000 C   0  0
   20.4945  -15.2810    0.0000 O   0  0
   16.7642  -17.1747    0.0000 C   0  0
   15.9574  -17.3430    0.0000 C   0  0
   15.6998  -18.1258    0.0000 C   0  0
   16.2489  -18.7404    0.0000 C   0  0
   17.0557  -18.5721    0.0000 C   0  0
   17.3134  -17.7892    0.0000 C   0  0
   14.7238  -16.5476    0.0000 O   0  0
   17.9708  -17.4792    0.0000 O   0  0
   14.8922  -18.2943    0.0000 O   0  0
   15.9910  -19.5240    0.0000 O   0  0
   15.1834  -19.6925    0.0000 C   0  0
   14.3425  -17.6792    0.0000 C   0  0
  1  5  1  0
  5  8  1  0
  7  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  6  4  2  0
  3 17  1  0
 16  1  1  0
  1  2  1  1
  7  8  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8  9  2  0
  3 22  2  0
  9 12  1  0
  5 23  2  0
 11 10  1  0
 18 24  1  0
 10  7  2  0
 19 25  1  0
  2  3  1  0
 25 26  1  0
  4  1  1  0
 24 27  1  0
M  END
> <Source_Id>
C12258

> <Synonyms>
Arnottin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arnottin II

> <Canonical_Smiles>
COc1ccc2c(C(=O)O[C@]23C=Cc4cc5OCOc5cc4C3=O)c1OC

> <MMDid>
9124

> <Molecular_Formula>
C20H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.073955

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   17.6832  -19.2909    0.0000 C   0  0  2  0  0  0
   17.6832  -20.1220    0.0000 C   0  0  1  0  0  0
   17.6728  -18.4634    0.0000 C   0  0
   18.4694  -19.0358    0.0000 C   0  0
   16.9659  -18.8806    0.0000 C   0  0
   18.4728  -20.3772    0.0000 N   0  0
   18.3901  -18.0392    0.0000 C   0  0
   16.9522  -18.0565    0.0000 C   0  0
   18.9556  -19.7082    0.0000 C   0  0
   16.2453  -19.2909    0.0000 C   0  0
   18.8797  -21.0910    0.0000 C   0  0
   18.3832  -17.2116    0.0000 C   0  0
   16.9453  -17.2289    0.0000 C   0  0
   17.6591  -16.8047    0.0000 C   0  0
   19.0901  -16.7978    0.0000 O   0  0
   17.6522  -15.9806    0.0000 O   0  0
   19.8073  -17.2082    0.0000 C   0  0
   18.3694  -15.5599    0.0000 C   0  0
   16.9694  -20.5369    0.0000 C   0  0
   16.2453  -20.1220    0.0000 C   0  0
   15.5240  -20.5417    0.0000 N   0  0
   15.5267  -21.3762    0.0000 C   0  0
   16.2509  -21.7911    0.0000 C   0  0
   16.9722  -21.3714    0.0000 C   0  0
  2 19  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  6  9  1  0
 10 20  1  0
 13 14  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <Source_Id>
C12259

> <Synonyms>
(+)-Sceletium A4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Sceletium A4

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@]23CCN(C)[C@H]2c4cccnc4CC3

> <MMDid>
9125

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   17.6749  -18.8742    0.0000 C   0  0  1  0  0  0
   17.6749  -19.7053    0.0000 C   0  0
   17.6645  -18.0467    0.0000 C   0  0
   16.9576  -18.4639    0.0000 C   0  0
   18.3818  -17.6225    0.0000 C   0  0
   16.9439  -17.6398    0.0000 C   0  0
   16.2370  -18.8742    0.0000 C   0  0
   18.3749  -16.7949    0.0000 C   0  0
   16.9370  -16.8122    0.0000 C   0  0
   17.6508  -16.3880    0.0000 C   0  0
   19.0818  -16.3811    0.0000 O   0  0
   17.6439  -15.5639    0.0000 O   0  0
   19.7990  -16.7915    0.0000 C   0  0
   18.3611  -15.1432    0.0000 C   0  0
   16.9611  -20.1202    0.0000 C   0  0
   16.2370  -19.7053    0.0000 C   0  0
   15.5156  -20.1250    0.0000 N   0  0
   15.5184  -20.9595    0.0000 C   0  0
   16.2425  -21.3744    0.0000 C   0  0
   16.9639  -20.9547    0.0000 C   0  0
   18.3833  -18.4583    0.0000 C   0  0
   19.0958  -18.8708    0.0000 C   0  0
   19.0948  -19.6958    0.0000 N   0  0
   19.8088  -20.1092    0.0000 C   0  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
  9 10  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2 15  1  0
  3  5  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  3  6  1  0
  1 21  1  0
  4  7  1  0
 21 22  1  0
  5  8  1  0
 22 23  1  0
  6  9  2  0
 23 24  1  0
M  END
> <Source_Id>
C12260

> <Synonyms>
(-)-Tortuosamine
 Tortuosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Tortuosamine

> <Canonical_Smiles>
CNCC[C@@]1(CCc2ncccc2C1)c3ccc(OC)c(OC)c3

> <MMDid>
9126

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910582D

 19 20  0  0  1  0            999 V2000
   16.8833  -19.0209    0.0000 C   0  0  1  0  0  0
   17.1401  -18.2368    0.0000 C   0  0
   16.4708  -17.7500    0.0000 C   0  0
   16.4708  -16.9250    0.0000 O   0  0
   17.3674  -19.6889    0.0000 O   0  0
   18.1917  -19.6875    0.0000 Si  0  0
   19.0167  -19.6875    0.0000 C   0  0
   19.0125  -18.8625    0.0000 C   0  0
   18.1875  -20.5125    0.0000 C   0  0
   18.1875  -18.8625    0.0000 C   0  0
   20.2791  -19.9875    0.0000 C   0  0
   19.4250  -20.4000    0.0000 C   0  0
   16.0583  -19.0209    0.0000 C   0  0  1  0  0  0
   15.7988  -18.2388    0.0000 C   0  0  2  0  0  0
   14.9748  -18.2440    0.0000 O   0  0
   14.7252  -19.0293    0.0000 C   0  0
   15.3948  -19.5094    0.0000 O   0  0
   14.5083  -19.8250    0.0000 C   0  0
   13.9250  -18.8125    0.0000 C   0  0
  2  3  1  0
  6  9  1  0
  3 14  1  0
  6 10  1  0
  7 11  1  0
  1  5  1  1
  7 12  1  0
 13  1  1  0
  5  6  1  0
  3  4  2  0
  6  7  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 13 17  1  6
  1  2  1  0
 16 18  1  0
  7  8  1  0
 16 19  1  0
M  END
> <Source_Id>
C12261

> <Synonyms>
2,3,4-Trioxycyclopentanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4-Trioxycyclopentanone

> <Canonical_Smiles>
CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2OC(C)(C)O[C@@H]12

> <MMDid>
9127

> <Molecular_Formula>
C14H26O4Si

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.160037

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   17.3165  -18.4701    0.0000 C   0  0  1  0  0  0
   17.3165  -19.3012    0.0000 C   0  0
   17.3061  -17.6426    0.0000 C   0  0
   16.5992  -18.0598    0.0000 C   0  0
   18.0234  -17.2184    0.0000 C   0  0
   16.5855  -17.2357    0.0000 C   0  0
   15.8786  -18.4701    0.0000 C   0  0
   18.0165  -16.3908    0.0000 C   0  0
   16.5786  -16.4081    0.0000 C   0  0
   17.2924  -15.9839    0.0000 C   0  0
   18.7234  -15.9770    0.0000 O   0  0
   17.2855  -15.1598    0.0000 O   0  0
   19.4406  -16.3874    0.0000 C   0  0
   18.0027  -14.7391    0.0000 C   0  0
   16.6028  -19.7160    0.0000 C   0  0
   15.8786  -19.3012    0.0000 C   0  0
   15.1649  -19.7149    0.0000 O   0  0
   18.0250  -18.0542    0.0000 C   0  0
   18.7375  -18.4667    0.0000 C   0  0
   18.7365  -19.2917    0.0000 N   0  0
   19.4505  -19.7050    0.0000 C   0  0
   19.4495  -20.5300    0.0000 O   0  0
   20.1655  -19.2934    0.0000 O   0  0
   18.7345  -20.9417    0.0000 C   0  0
   18.0215  -19.7033    0.0000 C   0  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
  9 10  1  0
  1  2  1  0
 15 16  1  0
  1  3  1  6
 16 17  2  0
  1  4  1  0
  1 18  1  1
  2 15  2  0
 18 19  1  0
  3  5  2  0
 19 20  1  0
  3  6  1  0
 20 21  1  0
  4  7  1  0
 21 22  1  0
  5  8  1  0
 21 23  2  0
  6  9  2  0
 22 24  1  0
  8 10  2  0
 20 25  1  0
M  END
> <Source_Id>
C12262

> <Synonyms>
4,4-Disubstituted cyclohexenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-Disubstituted cyclohexenone

> <Canonical_Smiles>
COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c2ccc(OC)c(OC)c2

> <MMDid>
9128

> <Molecular_Formula>
C19H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.173274

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   16.5917  -18.2625    0.0000 C   0  0
   16.5917  -19.0875    0.0000 C   0  0
   17.3079  -19.5000    0.0000 C   0  0
   18.0199  -19.0875    0.0000 C   0  0
   18.0199  -18.2625    0.0000 C   0  0
   17.3079  -17.8500    0.0000 C   0  0
   18.7334  -17.8515    0.0000 C   0  0
   19.4476  -18.2646    0.0000 C   0  0
   20.1624  -17.8526    0.0000 O   0  0
   20.1630  -17.0276    0.0000 C   0  0
   19.4488  -16.6146    0.0000 C   0  0
   18.7340  -17.0265    0.0000 C   0  0
   15.8774  -19.5004    0.0000 O   0  0
   17.3089  -20.3250    0.0000 O   0  0
   15.1627  -19.0883    0.0000 C   0  0
   16.5949  -20.7384    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  5  7  1  0
  6  1  1  0
  2 13  1  0
  3 14  1  0
  1  2  2  0
 13 15  1  0
  2  3  1  0
 14 16  1  0
M  END
> <Source_Id>
C12263

> <Synonyms>
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene

> <Canonical_Smiles>
COc1ccc(\C=C\OCC=C)cc1OC

> <MMDid>
9129

> <Molecular_Formula>
C13H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.109945

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   16.1533  -16.9531    0.0000 C   0  0
   16.1533  -17.7807    0.0000 C   0  0
   16.8740  -16.5393    0.0000 C   0  0
   15.3637  -16.6945    0.0000 O   0  0
   16.8740  -18.1980    0.0000 C   0  0
   15.3602  -18.0393    0.0000 O   0  0
   17.5878  -16.9531    0.0000 C   0  0
   14.8775  -17.3669    0.0000 C   0  0
   17.5878  -17.7807    0.0000 C   0  0
   18.3016  -16.5393    0.0000 C   0  0
   18.3016  -18.1945    0.0000 C   0  0
   19.0189  -16.9531    0.0000 C   0  0
   19.0189  -17.7773    0.0000 O   0  0
   19.7361  -16.5393    0.0000 O   0  0
   20.4504  -16.9520    0.0000 C   0  0
   18.3022  -19.0195    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
  6  8  1  0
  7  9  2  0
 14 15  1  0
  1  2  1  0
 11 16  2  0
M  END
> <Source_Id>
C12264

> <Synonyms>
6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid

> <Canonical_Smiles>
CO\C=C\c1cc2OCOc2cc1C(=O)O

> <MMDid>
9130

> <Molecular_Formula>
C11H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.052825

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
    4.0745  -12.0723    0.0000 C   0  0  2  0  0  0
    4.7883  -11.6585    0.0000 C   0  0
    3.3530  -11.6585    0.0000 C   0  0
    4.0745  -12.8999    0.0000 N   0  0
    5.5089  -12.0723    0.0000 C   0  0
    2.6365  -12.0723    0.0000 O   0  0
    3.3530  -10.8267    0.0000 O   0  0
    6.2262  -11.6585    0.0000 O   0  0
    5.5089  -12.8964    0.0000 O   0  0
    3.3725  -13.3040    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
  4 10  1  0
M  END
> <Source_Id>
C12269
HMDB02393

> <Synonyms>
N-Methyl-D-aspartic acid
 N-Methyl-D-aspartate
 NMDA
N-Methyl-D-aspartic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Methyl-D-aspartic acid

> <Canonical_Smiles>
CN[C@H](CC(=O)O)C(=O)O

> <MMDid>
9131

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    1.4542  -12.6458    0.0000 C   0  0
    2.1750  -12.2291    0.0000 C   0  0
    2.8959  -12.6416    0.0000 N   0  0
    3.6125  -12.2250    0.0000 C   0  0
    4.3334  -12.6375    0.0000 C   0  0
    5.0542  -12.2208    0.0000 N   0  0
    5.7750  -12.6333    0.0000 C   0  0
    6.4917  -12.2166    0.0000 C   0  0
    2.1709  -11.3958    0.0000 O   0  0
    4.3352  -13.4708    0.0000 O   0  0
    7.2125  -12.6333    0.0000 C   0  0
    7.9292  -12.2125    0.0000 C   0  0
    5.7709  -13.4666    0.0000 C   0  0
    8.6500  -12.6291    0.0000 O   0  0
    7.9459  -11.4625    0.0000 O   0  0
    3.6084  -11.3916    0.0000 C   0  0
    4.3292  -10.9708    0.0000 C   0  0
    5.0500  -11.3875    0.0000 O   0  0
    4.3250  -10.1375    0.0000 O   0  0
    6.4833  -13.8826    0.0000 O   0  0
    5.0544  -13.8756    0.0000 O   0  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  7 13  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
 12 14  1  0
 12 15  2  0
  2  9  2  0
  4 16  1  0
  4  5  1  0
 16 17  1  0
  5 10  2  0
 17 18  1  0
  2  3  1  0
 17 19  2  0
 13 20  2  0
  8 11  1  0
 13 21  1  0
M  END
> <Source_Id>
C12270
HMDB01067

> <Synonyms>
N-Acetyl-aspartyl-glutamate
 NAAG
 N-Acetylaspartylglutamic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-aspartyl-glutamate

> <Canonical_Smiles>
CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
9132

> <Molecular_Formula>
C11H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.090668

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
    0.0343  -11.2250    0.0000 C   0  0
    0.0343  -12.0375    0.0000 C   0  0
    0.7422  -12.4459    0.0000 C   0  0
    1.4417  -12.0375    0.0000 C   0  0
    1.4417  -11.2250    0.0000 C   0  0
    0.7422  -10.8209    0.0000 C   0  0
   -0.6675  -10.8205    0.0000 O   0  0
   -0.6675  -12.4462    0.0000 O   0  0
    4.2458  -13.5458    0.0000 C   0  0
    4.9458  -13.1375    0.0000 C   0  0
    5.6500  -13.5458    0.0000 C   0  0
    6.3500  -13.1375    0.0000 C   0  0
    7.0541  -13.5458    0.0000 C   0  0
    7.8666  -13.5500    0.0000 C   0  0
    8.5666  -13.1417    0.0000 C   0  0
    9.2708  -13.5500    0.0000 C   0  0
   10.0833  -13.5500    0.0000 C   0  0
    3.5434  -13.1384    0.0000 C   0  0
    9.2750  -12.0291    0.0000 C   0  0
    8.5708  -12.4375    0.0000 C   0  0
    7.8708  -12.0291    0.0000 C   0  0
    3.5500  -12.4375    0.0000 N   0  0
    4.2500  -12.0291    0.0000 C   0  0
    4.9500  -12.4375    0.0000 C   0  0
    5.6542  -12.0291    0.0000 C   0  0
    6.3542  -12.4375    0.0000 C   0  0
    7.0608  -12.0300    0.0000 C   0  0
   10.0875  -12.0291    0.0000 C   0  0
   10.8208  -12.7667    0.0000 C   0  0
    4.2500  -11.2166    0.0000 O   0  0
    2.8458  -12.0333    0.0000 C   0  0
    2.1458  -12.4417    0.0000 C   0  0
 17 16  2  0
 14 13  2  0
  2  3  1  0
  9 18  1  0
  3  4  2  0
  9 10  1  0
 19 20  1  0
  4  5  1  0
 20 21  1  0
 10 11  1  0
  5  6  2  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
 27 21  2  0
  1  7  1  0
 19 28  2  0
 14 15  1  0
 28 29  1  0
 29 17  1  0
  1  2  2  0
 23 30  2  0
 15 16  1  0
 22 31  1  0
  2  8  1  0
 31 32  1  0
 32  4  1  0
M  END
> <Source_Id>
C12271

> <Synonyms>
Arachidonoyl dopamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arachidonoyl dopamine

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1

> <MMDid>
9133

> <Molecular_Formula>
C28H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.308644

$$$$

  SciTegic01210910582D

 30 30  0  0  0  0            999 V2000
    0.0218  -11.2251    0.0000 C   0  0
    0.0218  -12.0376    0.0000 C   0  0
    0.7297  -12.4459    0.0000 C   0  0
    1.4292  -12.0376    0.0000 C   0  0
    1.4292  -11.2251    0.0000 C   0  0
    0.7297  -10.8209    0.0000 C   0  0
   -0.6800  -10.8205    0.0000 O   0  0
   -0.6800  -12.4462    0.0000 O   0  0
    4.9375  -13.1375    0.0000 C   0  0
    5.6375  -13.5458    0.0000 C   0  0
    6.3375  -13.1375    0.0000 C   0  0
    7.0417  -13.5458    0.0000 C   0  0
    7.8542  -13.5500    0.0000 C   0  0
    8.5542  -13.1417    0.0000 C   0  0
    9.2583  -13.5500    0.0000 C   0  0
   10.0708  -13.5500    0.0000 C   0  0
    9.2625  -12.0292    0.0000 C   0  0
    8.5584  -12.4375    0.0000 C   0  0
    7.8584  -12.0292    0.0000 C   0  0
    3.5375  -12.4375    0.0000 N   0  0
    4.2375  -12.0292    0.0000 C   0  0
    4.9375  -12.4375    0.0000 C   0  0
    5.6417  -12.0292    0.0000 C   0  0
    6.3417  -12.4375    0.0000 C   0  0
    7.0484  -12.0301    0.0000 C   0  0
   10.0750  -12.0292    0.0000 C   0  0
   10.8083  -12.7667    0.0000 C   0  0
    4.2375  -11.2167    0.0000 O   0  0
    2.8334  -12.0334    0.0000 C   0  0
    2.1334  -12.4417    0.0000 C   0  0
 16 15  1  0
 13 12  1  0
  2  3  1  0
  3  4  2  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
  5  6  2  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  6  1  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
  1  7  1  0
 17 26  1  0
 13 14  1  0
 26 27  2  0
 27 16  1  0
  1  2  2  0
 21 28  2  0
 14 15  1  0
 20 29  1  0
  2  8  1  0
 29 30  1  0
 30  4  1  0
M  END
> <Source_Id>
C12272

> <Synonyms>
N-Oleoyl dopamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Oleoyl dopamine

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1

> <MMDid>
9134

> <Molecular_Formula>
C26H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.324294

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   18.6306  -14.5070    0.0000 Ca  0  0
   17.2306  -14.5070    0.0000 O   0  0
   20.4506  -14.5070    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C12277

> <Synonyms>
Calcium hydroxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcium hydroxide

> <Canonical_Smiles>
O[Ca]O

> <MMDid>
9135

> <Molecular_Formula>
CaH2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.9680712

$$$$

  SciTegic01210910582D

 27 24  0  0  1  0            999 V2000
   17.0893  -16.4508    0.0000 O   0  0
   18.3016  -15.7530    0.0000 C   0  0
   19.5140  -16.4508    0.0000 C   0  0  2  0  0  0
   20.7194  -15.7530    0.0000 C   0  0  2  0  0  0
   21.9319  -16.4508    0.0000 C   0  0  1  0  0  0
   23.1442  -15.7530    0.0000 C   0  0  2  0  0  0
   24.3567  -16.4508    0.0000 C   0  0
   25.5691  -15.7530    0.0000 O   0  5
   19.5140  -17.8536    0.0000 O   0  0
   20.7123  -14.3503    0.0000 O   0  0
   21.9319  -17.8536    0.0000 O   0  0
   23.1442  -14.3503    0.0000 O   0  0
   24.3496  -17.8536    0.0000 O   0  0
   25.5629  -20.9072    0.0000 O   0  5
   24.3479  -21.6006    0.0000 C   0  0
   23.1381  -20.8984    0.0000 C   0  0  1  0  0  0
   21.9231  -21.5917    0.0000 C   0  0  2  0  0  0
   20.7133  -20.8894    0.0000 C   0  0  1  0  0  0
   19.5053  -21.5829    0.0000 C   0  0  1  0  0  0
   18.2955  -20.8806    0.0000 C   0  0
   17.0805  -21.5741    0.0000 O   0  0
   21.9250  -22.9945    0.0000 O   0  0
   20.7184  -19.4868    0.0000 O   0  0
   19.5002  -22.9857    0.0000 O   0  0
   23.1503  -19.4956    0.0000 O   0  0
   24.3499  -23.0034    0.0000 O   0  0
   27.7684  -18.8546    0.0000 Cu  0  2
  1  2  1  0
  7 13  2  0
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  3  9  1  6
  3  4  1  0
  4 10  1  1
  5 11  1  1
  4  5  1  0
  6 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  1
 18 23  1  1
 19 24  1  6
 16 25  1  1
 15 26  2  0
M  CHG  3   8  -1  14  -1  27   2
M  END
> <Source_Id>
C12278

> <Synonyms>
Copper gluconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Copper gluconate

> <Canonical_Smiles>
[Cu+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
9136

> <Molecular_Formula>
C12H22CuO14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.0305611

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    7.8766   -0.6909    0.0000 O   0  0
    7.1645   -0.2762    0.0000 C   0  0
    6.4406   -0.6909    0.0000 C   0  0
    7.1755    0.5686    0.0000 O   0  0
    5.7286   -0.2796    0.0000 C   0  0
    5.0089   -0.6944    0.0000 C   0  0
    4.2892   -0.2796    0.0000 C   0  0
    3.5730   -0.6944    0.0000 C   0  0
    2.8533   -0.2831    0.0000 C   0  0
    2.1371   -0.7020    0.0000 C   0  0
    1.4173   -0.2906    0.0000 C   0  0
    0.5878   -0.2941    0.0000 C   0  0
   -0.1208   -0.7055    0.0000 C   0  0
   -0.8447   -0.2941    0.0000 C   0  0
   -1.5568   -0.7055    0.0000 C   0  0
   -2.2806   -0.2941    0.0000 C   0  0
   -3.0038   -0.7055    0.0000 C   0  0
   -3.6987   -0.2941    0.0000 C   0  0
   -4.4172   -0.7055    0.0000 C   0  0
   -5.1392   -0.2941    0.0000 C   0  0
   -0.8476    0.5309    0.0000 O   0  0
   -0.1346    0.9459    0.0000 C   0  0
   -0.1375    1.7709    0.0000 O   0  0
    0.5814    0.5359    0.0000 C   0  0
    8.5875   -0.2708    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
  1  2  1  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  2  4  2  0
 22 24  1  0
  3  5  1  0
  1 25  1  0
M  END
> <Source_Id>
C12280

> <Synonyms>
Methyl acetyl ricinoleate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl acetyl ricinoleate

> <Canonical_Smiles>
CCCCCCC(C\C=C/CCCCCCCC(=O)OC)OC(=O)C

> <MMDid>
9137

> <Molecular_Formula>
C21H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.27701

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   25.2083  -16.8546    0.0000 C   0  0
   25.2022  -18.2504    0.0000 C   0  0
   26.5280  -18.6925    0.0000 S   0  0
   27.3632  -17.5586    0.0000 N   0  5
   26.5451  -16.4245    0.0000 C   0  0
   22.7845  -18.2550    0.0000 C   0  0
   23.9965  -18.9595    0.0000 C   0  0
   23.9999  -16.1533    0.0000 C   0  0
   22.7161  -16.8553    0.0000 C   0  0
   26.9001  -15.0553    0.0000 O   0  0
   25.8289  -19.8969    0.0000 O   0  0
   27.7387  -19.3824    0.0000 O   0  0
   29.3300  -17.5700    0.0000 Na  0  3
  1  2  2  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  2  0
  9  6  1  0
  2  3  1  0
  5 10  2  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  3 12  2  0
  5  1  1  0
M  CHG  2   4  -1  13   1
M  END
> <Source_Id>
C12284

> <Synonyms>
Saccharin sodium anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saccharin sodium anhydrous

> <Canonical_Smiles>
[Na+].O=C1[N-]S(=O)(=O)c2ccccc12

> <MMDid>
9138

> <Molecular_Formula>
C7H4NNaO3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.98096

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   19.1545  -23.1649    0.0000 C   0  0  1  0  0  0
   19.3664  -23.9609    0.0000 C   0  0  2  0  0  0
   20.1892  -24.0083    0.0000 C   0  0  1  0  0  0
   20.4831  -23.2389    0.0000 C   0  0  2  0  0  0
   19.8463  -22.7187    0.0000 O   0  0
   16.2958  -22.3292    0.0000 C   0  0  2  0  0  0
   16.2917  -23.1583    0.0000 C   0  0  1  0  0  0
   17.0082  -23.5786    0.0000 C   0  0  2  0  0  0
   17.7289  -23.1655    0.0000 C   0  0  2  0  0  0
   17.7331  -22.3364    0.0000 O   0  0
   17.0166  -21.9203    0.0000 C   0  0  2  0  0  0
   18.4455  -23.5858    0.0000 O   0  0
   17.0041  -24.4078    0.0000 O   0  0
   15.5710  -23.5714    0.0000 O   0  0
   15.5793  -21.9131    0.0000 Cl  0  0
   17.0207  -21.0911    0.0000 C   0  0
   18.9505  -22.3656    0.0000 C   0  0
   20.6425  -24.7003    0.0000 O   0  0
   21.2842  -23.0214    0.0000 C   0  0
   18.8429  -24.6061    0.0000 O   0  0
   21.5000  -22.2167    0.0000 Cl  0  0
   19.3583  -21.6417    0.0000 Cl  0  0
   17.7414  -20.6781    0.0000 O   0  0
  9 12  1  6
  1 12  1  6
  1  2  1  0
  8 13  1  6
  2  3  1  0
  7 14  1  1
  3  4  1  0
  6 15  1  1
  4  5  1  0
 11 16  1  1
  5  1  1  0
  1 17  1  1
  6  7  1  0
  3 18  1  1
  7  8  1  0
  4 19  1  6
  8  9  1  0
  2 20  1  6
  9 10  1  0
 19 21  1  0
 10 11  1  0
 17 22  1  0
 11  6  1  0
 16 23  1  0
M  END
> <Source_Id>
C12285

> <Synonyms>
Sucralose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sucralose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <MMDid>
9139

> <Molecular_Formula>
C12H19Cl3O8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.01455313

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   18.6914  -29.7440    0.0000 C   0  0
   18.6914  -30.5783    0.0000 C   0  0
   17.9661  -29.3264    0.0000 C   0  0
   19.4105  -29.3230    0.0000 C   0  0
   17.9661  -31.0061    0.0000 C   0  0
   17.2470  -29.7440    0.0000 C   0  0
   18.3516  -28.6499    0.0000 C   0  0
   20.1296  -29.7405    0.0000 C   0  0
   17.2470  -30.5783    0.0000 C   0  0
   20.8480  -29.3195    0.0000 C   0  0
   20.8445  -28.4921    0.0000 O   0  0
   21.5671  -29.7371    0.0000 C   0  0
   17.5197  -28.6483    0.0000 C   0  0
   19.4174  -30.9953    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  6  9  1  0
  3 13  1  0
  1  2  1  0
  2 14  1  0
M  END
> <Source_Id>
C12286

> <Synonyms>
alpha-Ionone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Ionone

> <Canonical_Smiles>
CC(=O)\C=C\C1C(=CCCC1(C)C)C

> <MMDid>
9140

> <Molecular_Formula>
C13H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.151415

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   18.7331  -37.8357    0.0000 C   0  0
   18.7331  -38.6699    0.0000 C   0  0
   18.0078  -37.4181    0.0000 C   0  0
   19.4522  -37.4147    0.0000 C   0  0
   18.0078  -39.0978    0.0000 C   0  0
   17.2887  -37.8357    0.0000 C   0  0
   18.3932  -36.7415    0.0000 C   0  0
   20.1712  -37.8322    0.0000 C   0  0
   17.2887  -38.6699    0.0000 C   0  0
   20.8897  -37.4112    0.0000 C   0  0
   20.8862  -36.5837    0.0000 O   0  0
   17.5613  -36.7399    0.0000 C   0  0
   19.4591  -39.0869    0.0000 C   0  0
   21.6000  -37.8208    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
  6  9  1  0
  3 12  1  0
  1  2  2  0
  2 13  1  0
  1  3  1  0
 10 14  1  0
M  END
> <Source_Id>
C12287

> <Synonyms>
beta-Ionone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Ionone

> <Canonical_Smiles>
CC(=O)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
9141

> <Molecular_Formula>
C13H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.151415

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    2.1125   -1.0292    0.0000 C   0  0
    2.1083   -1.8583    0.0000 C   0  0
    2.8249   -2.2786    0.0000 C   0  0
    3.5456   -1.8656    0.0000 C   0  0
    3.5498   -1.0364    0.0000 C   0  0
    2.8332   -0.6203    0.0000 C   0  0
    1.3958   -0.6208    0.0000 C   0  0
    0.6792   -1.0333    0.0000 C   0  0
   -0.0333   -0.6250    0.0000 C   0  0
   -0.7500   -1.0375    0.0000 C   0  0
   -1.4667   -0.6292    0.0000 C   0  0
   -2.1833   -1.0417    0.0000 C   0  0
   -2.9000   -0.6333    0.0000 C   0  0
    0.6810   -1.8625    0.0000 C   0  0
   -0.0326   -2.2807    0.0000 O   0  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 12 13  1  0
  8 14  1  0
  1  2  1  0
 14 15  2  0
  7  1  1  0
M  END
> <Source_Id>
C12288

> <Synonyms>
alpha-Amylcinnamaldehyde
 alpha-Pentylcinnamaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Amylcinnamaldehyde

> <Canonical_Smiles>
CCCCC\C(=C\c1ccccc1)\C=O

> <MMDid>
9142

> <Molecular_Formula>
C14H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.135765

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -2.7750   -9.5208    0.0000 C   0  0
   -2.0625   -9.1042    0.0000 C   0  0
   -1.3458   -9.5167    0.0000 C   0  0
   -0.6292   -9.1000    0.0000 C   0  0
    0.0875   -9.5125    0.0000 O   0  0
    0.8042   -9.0958    0.0000 C   0  0
    1.5208   -9.5083    0.0000 C   0  0
    2.2375   -9.0917    0.0000 C   0  0
    2.9500   -9.5042    0.0000 C   0  0
   -2.0643   -8.2750    0.0000 C   0  0
    2.2357   -8.2625    0.0000 C   0  0
    0.8000   -8.2667    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  2 10  1  0
  2  3  1  0
  8 11  1  0
  5  6  1  0
  6 12  2  0
M  END
> <Source_Id>
C12289

> <Synonyms>
Isoamyl isovalerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoamyl isovalerate

> <Canonical_Smiles>
CC(C)CCOC(=O)CC(C)C

> <MMDid>
9143

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   -2.3250  -15.2667    0.0000 C   0  0
   -1.6083  -14.8500    0.0000 C   0  0
   -0.8917  -15.2625    0.0000 O   0  0
   -0.1750  -14.8458    0.0000 C   0  0
    0.5417  -15.2583    0.0000 C   0  0
    1.2583  -14.8417    0.0000 C   0  0
    1.9750  -15.2542    0.0000 C   0  0
    1.2565  -14.0125    0.0000 C   0  0
   -0.1792  -14.0167    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  6  8  1  0
  4  9  2  0
M  END
> <Source_Id>
C12290

> <Synonyms>
Ethyl isovalerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl isovalerate

> <Canonical_Smiles>
CCOC(=O)CC(C)C

> <MMDid>
9144

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   -2.5625  -29.0625    0.0000 C   0  0
   -1.8458  -28.6458    0.0000 C   0  0
   -1.1333  -29.0583    0.0000 O   0  0
   -0.4167  -28.6417    0.0000 C   0  0
    0.3000  -29.0542    0.0000 C   0  0
    1.0167  -28.6375    0.0000 C   0  0
    1.7333  -29.0500    0.0000 C   0  0
   -0.4208  -27.8125    0.0000 O   0  0
    2.4500  -28.6333    0.0000 C   0  0
    3.1667  -29.0458    0.0000 C   0  0
    3.8792  -28.6292    0.0000 C   0  0
    4.5958  -29.0417    0.0000 C   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  4  8  2  0
  7  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
M  END
> <Source_Id>
C12292

> <Synonyms>
Ethyl octanoate
 Ethyl caprylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethyl octanoate

> <Canonical_Smiles>
CCCCCCCC(=O)OCC

> <MMDid>
9145

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   15.9917   -1.5208    0.0000 C   0  0
   16.7083   -1.1042    0.0000 C   0  0
   17.4250   -1.5167    0.0000 C   0  0
   18.1375   -1.1000    0.0000 C   0  0
   18.8542   -1.5125    0.0000 O   0  0
   19.5708   -1.0958    0.0000 C   0  0
   16.7065   -0.2750    0.0000 C   0  0
   19.5667   -0.2667    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  2  7  1  0
  3  4  1  0
  6  8  2  0
M  END
> <Source_Id>
C12293

> <Synonyms>
Isoamyl formate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoamyl formate

> <Canonical_Smiles>
CC(C)CCOC=O

> <MMDid>
9146

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.3164   -6.3026    0.0000 C   0  0
   18.6056   -6.7117    0.0000 C   0  0
   17.8956   -6.3026    0.0000 C   0  0
   17.1848   -6.7117    0.0000 C   0  0
   17.8956   -5.4835    0.0000 C   0  0
   20.0285   -6.7095    0.0000 O   0  0
   20.7351   -6.3003    0.0000 C   0  0
   20.7338   -5.4802    0.0000 O   0  0
   16.4348   -6.2559    0.0000 C   0  0
   15.7240   -6.6651    0.0000 C   0  0
   15.0098   -6.2559    0.0000 C   0  0
   14.3031   -6.6651    0.0000 C   0  0
   15.0098   -5.4367    0.0000 C   0  0
  6  7  1  0
  2  3  2  0
  7  8  2  0
  3  4  1  0
  4  9  1  0
  3  5  1  0
  1  6  1  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C12294

> <Synonyms>
Geranyl formate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranyl formate

> <Canonical_Smiles>
CC(=CCC\C(=C\COC=O)\C)C

> <MMDid>
9147

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   14.5750  -12.4583    0.0000 C   0  0
   15.2917  -12.0417    0.0000 C   0  0
   16.0083  -12.4542    0.0000 C   0  0
   16.7250  -12.0375    0.0000 C   0  0
   17.4417  -12.4500    0.0000 C   0  0
   18.1542  -12.0333    0.0000 C   0  0
   18.8708  -12.4458    0.0000 C   0  0
   19.5875  -12.0292    0.0000 C   0  0
   20.3042  -12.4417    0.0000 O   0  0
   21.0208  -12.0250    0.0000 C   0  0
   15.2899  -11.2125    0.0000 C   0  0
   18.1524  -11.2042    0.0000 C   0  0
   21.0198  -11.1958    0.0000 O   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  2  0
  2 11  1  0
  5  6  1  0
  6 12  1  0
  1  2  1  0
 10 13  2  0
M  END
> <Source_Id>
C12295
LMPR0102010014

> <Synonyms>
Citronellyl formate
LMPR0102010014

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Citronellyl formate

> <Canonical_Smiles>
CC(CCOC=O)CCC=C(C)C

> <MMDid>
9148

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   15.5542  -26.4625    0.0000 C   0  0
   15.5542  -27.2917    0.0000 C   0  0
   16.2745  -27.7042    0.0000 C   0  0
   16.9865  -27.2917    0.0000 C   0  0
   16.9865  -26.4625    0.0000 C   0  0
   16.2745  -26.0458    0.0000 C   0  0
   16.2667  -25.2167    0.0000 O   0  0
   16.9772  -24.7974    0.0000 C   0  0
   16.9693  -23.9683    0.0000 O   0  0
   17.6997  -25.2031    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  8  9  2  0
  3  4  1  0
  8 10  1  0
M  END
> <Source_Id>
C12297

> <Synonyms>
Cyclohexyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclohexyl acetate

> <Canonical_Smiles>
CC(=O)OC1CCCCC1

> <MMDid>
9149

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   -3.0333   -1.9167    0.0000 C   0  0
   -2.3167   -1.5000    0.0000 C   0  0
   -1.6042   -1.9125    0.0000 C   0  0
   -0.8875   -1.4958    0.0000 C   0  0
   -0.1708   -1.9083    0.0000 C   0  0
    0.5458   -1.4917    0.0000 C   0  0
    1.2625   -1.9042    0.0000 C   0  0
    1.9792   -1.4875    0.0000 C   0  0
    2.6958   -1.9000    0.0000 O   0  0
    3.4083   -1.4833    0.0000 C   0  0
   -2.3185   -0.6708    0.0000 C   0  0
    0.5440   -0.6625    0.0000 C   0  0
    3.4073   -0.6542    0.0000 O   0  0
    4.1275   -1.8991    0.0000 C   0  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  2  0
  2 11  1  0
  5  6  1  0
  6 12  1  0
  1  2  1  0
 10 13  2  0
  6  7  1  0
 10 14  1  0
M  END
> <Source_Id>
C12298
LMPR0102010015

> <Synonyms>
Citronellyl acetate
 3,7-Dimethyl-6-octen-1-yl acetate
LMPR0102010015

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Citronellyl acetate

> <Canonical_Smiles>
CC(CCOC(=O)C)CCC=C(C)C

> <MMDid>
9150

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   -1.0667  -11.7340    0.0000 C   0  0
   -0.3444  -12.1401    0.0000 C   0  0
    0.3714  -11.7197    0.0000 C   0  0
    0.3628  -10.8927    0.0000 C   0  0
   -0.3595  -10.4824    0.0000 C   0  0
   -1.0732  -10.9033    0.0000 C   0  0
   -0.3694   -9.6578    0.0000 C   0  0
    0.3409   -9.2386    0.0000 C   0  0
    0.3326   -8.4112    0.0000 C   0  0
    1.0429   -7.9878    0.0000 O   0  0
    1.0346   -7.1604    0.0000 C   0  0
    1.7449   -6.7412    0.0000 C   0  0
    0.3114   -6.7559    0.0000 O   0  0
  5  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  6  1  2  0
 11 13  2  0
M  END
> <Source_Id>
C12299

> <Synonyms>
Cinnamyl acetate
 3-Phenyl-2-propenyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cinnamyl acetate

> <Canonical_Smiles>
CC(=O)OC\C=C\c1ccccc1

> <MMDid>
9151

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    0.7833  -17.2458    0.0000 C   0  0
    0.7833  -18.0958    0.0000 C   0  0
    1.5245  -18.5208    0.0000 C   0  0
    2.2574  -18.0958    0.0000 C   0  0
    2.2574  -17.2458    0.0000 C   0  0
    1.5245  -16.8208    0.0000 C   0  0
    1.5256  -15.9708    0.0000 C   0  0
    1.5256  -19.3708    0.0000 C   0  0
    0.8116  -19.7842    0.0000 C   0  0
    2.2405  -19.7825    0.0000 C   0  0
    1.5208  -20.1958    0.0000 O   0  0
    2.2329  -20.6124    0.0000 C   0  0
    2.2282  -21.4374    0.0000 O   0  0
    2.9498  -20.2040    0.0000 C   0  0
  6  7  1  0
  1  2  1  0
  3  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  1  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C12300
LMPR0102090045

> <Synonyms>
alpha-Terpinyl acetate
 p-Menth-1-en-8-yl acetate
LMPR0102090045

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Terpinyl acetate

> <Canonical_Smiles>
CC(=O)OC(C)(C)C1CCC(=CC1)C

> <MMDid>
9152

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.4583  -25.9125    0.0000 C   0  0
   -0.4583  -26.7417    0.0000 C   0  0
    0.2620  -27.1542    0.0000 C   0  0
    0.9740  -26.7417    0.0000 C   0  0
    0.9740  -25.9125    0.0000 C   0  0
    0.2620  -25.4958    0.0000 C   0  0
   -0.4625  -25.0833    0.0000 C   0  0
    0.9708  -25.0792    0.0000 O   0  0
    0.9644  -24.2500    0.0000 C   0  0
    1.6798  -23.8278    0.0000 C   0  0
    0.2467  -23.8390    0.0000 O   0  0
    0.2542  -27.9833    0.0000 C   0  0
   -0.4667  -28.3958    0.0000 C   0  0
    0.9667  -28.4000    0.0000 C   0  0
  6  7  1  0
  1  2  1  0
  6  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  1  0
  3 12  1  0
  6  1  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C12301
LMPR0102090046

> <Synonyms>
beta-Terpinyl acetate
LMPR0102090046

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Terpinyl acetate

> <Canonical_Smiles>
CC(=O)OC1(C)CCC(CC1)C(=C)C

> <MMDid>
9153

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   -0.3125  -34.0000    0.0000 C   0  0
   -0.3125  -34.8292    0.0000 C   0  0
    0.4079  -35.2417    0.0000 C   0  0
    1.1199  -34.8292    0.0000 C   0  0
    1.1199  -34.0000    0.0000 C   0  0
    0.4079  -33.5833    0.0000 C   0  0
   -0.3167  -33.1708    0.0000 C   0  0
    1.1167  -33.1667    0.0000 O   0  0
    1.1102  -32.3375    0.0000 C   0  0
    1.8256  -31.9153    0.0000 C   0  0
    0.3925  -31.9265    0.0000 O   0  0
    0.4000  -36.0708    0.0000 C   0  0
   -0.3208  -36.4833    0.0000 C   0  0
    1.1125  -36.4875    0.0000 C   0  0
  6  7  1  0
  1  2  1  0
  6  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  1  0
  3 12  2  0
  6  1  1  0
 12 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C12302
LMPR0102090047

> <Synonyms>
gamma-Terpinyl acetate
 p-Menth-4-en-1-yl acetate
LMPR0102090047

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
gamma-Terpinyl acetate

> <Canonical_Smiles>
CC(=C1CCC(C)(CC1)OC(=O)C)C

> <MMDid>
9154

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   13.2750   -9.8417    0.0000 C   0  0
   13.9917   -9.4250    0.0000 C   0  0
   14.7083   -9.8375    0.0000 C   0  0
   15.4250   -9.4208    0.0000 C   0  0
   16.1417   -9.8333    0.0000 O   0  0
   16.8583   -9.4167    0.0000 C   0  0
   17.5750   -9.8292    0.0000 C   0  0
   16.8565   -8.5875    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  6  8  2  0
M  END
> <Source_Id>
C12304

> <Synonyms>
Butyl acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butyl acetate

> <Canonical_Smiles>
CCCCOC(=O)C

> <MMDid>
9155

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   23.8644  -20.8025    0.0000 C   0  0
   25.0757  -21.5020    0.0000 C   0  0
   26.2815  -20.8055    0.0000 C   0  0
   26.2831  -19.4098    0.0000 C   0  0
   25.0791  -18.7104    0.0000 C   0  0
   23.8662  -19.4069    0.0000 C   0  0
   25.0809  -17.3119    0.0000 C   0  0
   26.2891  -16.6067    0.0000 O   0  0
   23.8670  -16.6038    0.0000 O   0  0
   27.5086  -18.7053    0.0000 O   0  0
   27.5135  -17.3061    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  4  5  1  0
  4 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C12305
CPD-6442
D01087

> <Synonyms>
Methyl salicylate
 Methyl 2-hydroxybenzoate
methylsalicylate
Methyl salicylate (JP15/NF)
 Methyl salicylate (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Methyl salicylate

> <Canonical_Smiles>
COC(=O)c1ccccc1O

> <MMDid>
9156

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   13.8750  -25.7542    0.0000 C   0  0
   13.1542  -26.1625    0.0000 C   0  0
   13.1495  -26.9915    0.0000 C   0  0
   13.8656  -27.4121    0.0000 C   0  0
   14.5864  -26.9996    0.0000 C   0  0
   14.5911  -26.1707    0.0000 C   0  0
   15.3042  -25.7542    0.0000 C   0  0
   16.0208  -26.1625    0.0000 C   0  0
   16.7333  -25.7500    0.0000 C   0  0
   17.4500  -26.1583    0.0000 O   0  0
   18.1667  -25.7458    0.0000 C   0  0
   16.7292  -24.9208    0.0000 O   0  0
   18.8858  -26.1575    0.0000 C   0  0
   19.6039  -25.7441    0.0000 C   0  0
  6  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  1  0
  9 12  2  0
  6  1  1  0
 11 13  1  0
 13 14  2  0
M  END
> <Source_Id>
C12306

> <Synonyms>
Allyl cyclohexylpropionate
 2-Propenyl 3-cyclohexylpropanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allyl cyclohexylpropionate

> <Canonical_Smiles>
C=CCOC(=O)CCC1CCCCC1

> <MMDid>
9157

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   11.7458  -34.5458    0.0000 O   0  0
   12.4625  -34.9542    0.0000 C   0  0
   13.1750  -34.5417    0.0000 C   0  0
   13.8917  -34.9500    0.0000 C   0  0
   14.6083  -34.5375    0.0000 C   0  0
   15.3250  -34.9458    0.0000 C   0  0
   16.0417  -34.5333    0.0000 C   0  0
   16.7583  -34.9417    0.0000 C   0  0
   17.4750  -34.5292    0.0000 C   0  0
   18.1875  -34.9375    0.0000 C   0  0
   18.9042  -34.5250    0.0000 C   0  0
  5  6  1  0
  1  2  2  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
M  END
> <Source_Id>
C12307
CPD-8490
LMFA06000052

> <Synonyms>
Decanal
 1-Decanal
decanal
LMFA06000052

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Decanal

> <Canonical_Smiles>
CCCCCCCCCC=O

> <MMDid>
9158

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
    3.9875  -11.3291    0.0000 C   0  0  1  0  0  0
    5.2210  -10.6117    0.0000 C   0  0  1  0  0  0
    4.6072  -10.2531    0.0000 C   0  0  2  0  0  0
    5.2245  -11.3221    0.0000 C   0  0  1  0  0  0
    5.8383  -10.2566    0.0000 C   0  0
    5.8314  -10.9635    0.0000 C   0  0
    3.9900  -10.6117    0.0000 C   0  0  2  0  0  0
    4.6072   -9.5428    0.0000 C   0  0
    5.8865  -11.7083    0.0000 C   0  0
    5.8383   -9.5462    0.0000 C   0  0  2  0  0  0
    6.4486   -9.8945    0.0000 C   0  0
    3.3693  -10.2531    0.0000 C   0  0
    3.9831   -9.8945    0.0000 C   0  0
    5.2210   -9.1911    0.0000 C   0  0
    3.3693  -11.6842    0.0000 C   0  0  2  0  0  0
    6.5589  -11.3152    0.0000 O   0  0
    5.8831  -12.4842    0.0000 O   0  0
    6.4486   -9.1876    0.0000 O   0  0
    7.1314   -9.7117    0.0000 C   0  0
    2.7555  -10.6117    0.0000 C   0  0
    3.3314   -9.5221    0.0000 O   0  0
    2.7555  -11.3255    0.0000 C   0  0
    2.6750   -9.8958    0.0000 C   0  0
    1.8500   -9.8958    0.0000 O   0  0
    3.3625  -12.5083    0.0000 C   0  0
  2  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  1  4  1  6
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
  1 15  1  0
  9 16  1  0
  9 17  2  0
 10 18  1  6
 11 19  2  0
 13 21  1  0
 15 22  1  0
  7  1  1  0
 10 11  1  1
 10 14  1  0
 20 22  1  0
 21 23  1  0
 23 15  1  0
 23 24  2  0
  2  3  1  0
 15 25  1  1
 20 12  1  0
M  END
> <Source_Id>
C12308
LMPR0104170030

> <Synonyms>
Gibberellin A44
 Gibberellin 44
LMPR0104170030

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Gibberellin A44

> <Canonical_Smiles>
C[C@@]12CCC[C@@]3(COC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
9159

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910582D

 49 56  0  0  0  0            999 V2000
   15.7625  -13.2708    0.0000 C   0  0
   17.1991  -13.2708    0.0000 C   0  0
   16.4829  -12.8541    0.0000 C   0  0
   15.7625  -14.1000    0.0000 C   0  0
   15.0430  -14.5140    0.0000 N   0  0
   15.7642  -15.7613    0.0000 C   0  0
   15.0479  -15.3442    0.0000 C   0  0
   14.3300  -15.7586    0.0000 C   0  0
   14.3285  -16.5860    0.0000 C   0  0
   15.0448  -16.9990    0.0000 C   0  0
   15.7626  -16.5887    0.0000 C   0  0
   17.1991  -14.1000    0.0000 C   0  0
   16.4808  -14.5090    0.0000 C   0  0
   16.4780  -15.3360    0.0000 N   0  0
   17.9144  -14.5139    0.0000 C   0  0
   17.9116  -15.3409    0.0000 C   0  0
   17.1963  -15.7502    0.0000 C   0  0
   17.1917  -16.5728    0.0000 C   0  0
   17.9022  -16.9861    0.0000 C   0  0
   18.6180  -15.7583    0.0000 C   0  0
   18.6124  -16.5790    0.0000 C   0  0
   19.3209  -16.9921    0.0000 N   0  0
   19.3321  -15.3507    0.0000 N   0  0
   20.0406  -15.7680    0.0000 C   0  0
   20.0332  -16.5874    0.0000 C   0  0
   20.7396  -17.0014    0.0000 C   0  0
   21.4535  -16.6002    0.0000 C   0  0
   21.4609  -15.7808    0.0000 C   0  0
   20.7544  -15.3626    0.0000 C   0  0
   18.6303  -14.1039    0.0000 C   0  0
   20.7619  -14.5336    0.0000 C   0  0
   21.4842  -14.1275    0.0000 O   0  0
   20.0471  -14.1146    0.0000 C   0  0
   17.8985  -17.8152    0.0000 C   0  0
   17.1781  -18.2287    0.0000 O   0  0
   18.6112  -18.2351    0.0000 O   0  0
   13.6121  -15.3406    0.0000 C   0  0
   13.6137  -14.5115    0.0000 O   0  0
   12.8928  -15.7559    0.0000 O   0  0
   21.4916  -13.2983    0.0000 C   0  0
   22.2138  -12.8881    0.0000 C   0  0
   20.7766  -12.8753    0.0000 O   0  0
   22.9275  -13.3120    0.0000 C   0  0
   23.6498  -12.9018    0.0000 C   0  0
   23.6571  -12.0726    0.0000 C   0  0
   22.9422  -11.6538    0.0000 C   0  0
   22.2199  -12.0599    0.0000 C   0  0
   21.5047  -11.6416    0.0000 O   0  0
   22.9194  -14.1412    0.0000 C   0  0
 20 21  1  0
 21 22  2  0
 22 25  1  0
 24 23  1  0
 23 20  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  5  1  0
  5  7  1  0
  6 14  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12  2  2  0
 15 30  1  0
 12 13  1  0
 29 31  1  0
 13 14  1  0
 31 32  1  0
 17 14  1  0
 31 33  1  0
 16 15  1  0
 19 34  1  0
 15 12  1  0
 34 35  2  0
  2  3  1  0
 34 36  1  0
  3  1  2  0
  8 37  1  0
 37 38  1  0
  1  4  1  0
 37 39  2  0
 32 40  1  0
 16 17  2  0
 40 41  1  0
 17 18  1  0
 40 42  2  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
 13  4  2  0
  6  7  2  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 41  1  0
  7  8  1  0
 47 48  1  0
  8  9  2  0
 43 49  1  0
M  END
> <Source_Id>
C12310

> <Synonyms>
Esmeraldin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Esmeraldin B

> <Canonical_Smiles>
CC(OC(=O)c1c(C)cccc1O)c2cccc3nc4c(cc5N6c7cccc(C(=O)O)c7Nc8cccc(C(C)c5c4nc23)c68)C(=O)O

> <MMDid>
9160

> <Molecular_Formula>
C38H28N4O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.195801

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   15.7700  -14.5076    0.0000 C   0  0
   15.0546  -14.9169    0.0000 C   0  0
   15.0500  -15.7394    0.0000 C   0  0
   15.7606  -16.1527    0.0000 C   0  0
   16.4805  -14.9250    0.0000 C   0  0
   16.4749  -15.7456    0.0000 C   0  0
   17.1834  -16.1587    0.0000 N   0  0
   17.1946  -14.5174    0.0000 N   0  0
   17.9031  -14.9347    0.0000 C   0  0
   17.8957  -15.7540    0.0000 C   0  0
   18.5980  -16.1680    0.0000 C   0  0
   19.3118  -15.7668    0.0000 C   0  0
   19.3192  -14.9475    0.0000 C   0  0
   18.6128  -14.5293    0.0000 C   0  0
   18.6203  -13.7002    0.0000 C   0  0
   19.3425  -13.2941    0.0000 O   0  0
   17.9096  -13.2812    0.0000 C   0  0
   15.7569  -16.9819    0.0000 C   0  0
   15.0364  -17.3954    0.0000 O   0  0
   16.4737  -17.4018    0.0000 O   0  0
   19.3499  -12.4650    0.0000 C   0  0
   20.0722  -12.0547    0.0000 C   0  0
   18.6350  -12.0420    0.0000 O   0  0
   20.7858  -12.4787    0.0000 C   0  0
   21.5081  -12.0684    0.0000 C   0  0
   21.5155  -11.2393    0.0000 C   0  0
   20.8005  -10.8204    0.0000 C   0  0
   20.0783  -11.2266    0.0000 C   0  0
   19.3630  -10.8082    0.0000 O   0  0
   20.7777  -13.3078    0.0000 C   0  0
  8  5  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 21 23  2  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
  7 10  1  0
 28 29  1  0
  9  8  1  0
 24 30  1  0
M  END
> <Source_Id>
C12311

> <Synonyms>
Saphenamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saphenamycin

> <Canonical_Smiles>
CC(OC(=O)c1c(C)cccc1O)c2cccc3nc4c(cccc4nc23)C(=O)O

> <MMDid>
9161

> <Molecular_Formula>
C23H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.121573

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   23.7066  -18.4026    0.0000 C   0  0
   23.7066  -19.8012    0.0000 C   0  0
   25.0367  -20.2334    0.0000 N   0  0
   25.8588  -19.1019    0.0000 C   0  0
   25.0367  -17.9705    0.0000 C   0  0
   22.4954  -17.7033    0.0000 C   0  0
   21.2841  -18.4026    0.0000 C   0  0
   21.2841  -19.8012    0.0000 C   0  0
   22.4954  -20.5005    0.0000 C   0  0
   27.2729  -19.1019    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2  9  1  0
  4 10  2  0
M  END
> <Source_Id>
C12312
CPD-6361

> <Synonyms>
Indolin-2-one
indolin-2-one

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Indolin-2-one

> <Canonical_Smiles>
O=C1Cc2ccccc2N1

> <MMDid>
9162

> <Molecular_Formula>
C8H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.052764

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    3.9791  -12.1792    0.0000 C   0  0
    3.9791  -13.0083    0.0000 C   0  0
    4.6995  -13.4250    0.0000 C   0  0
    5.4115  -13.0083    0.0000 C   0  0
    5.4115  -12.1792    0.0000 C   0  0  1  0  0  0
    4.6995  -11.7667    0.0000 C   0  0  2  0  0  0
    4.7005  -10.9375    0.0000 O   0  0
    6.1304  -11.7672    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  1  2  1  0
  5  8  1  1
M  END
> <Source_Id>
C12313

> <Synonyms>
cis-Cyclohexane-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-Cyclohexane-1,2-diol

> <Canonical_Smiles>
O[C@@H]1CCCC[C@@H]1O

> <MMDid>
9163

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
    1.6275   -5.2818    0.0000 O   0  0
    2.3762   -4.9312    0.0000 C   0  0
    3.1218   -5.3016    0.0000 C   0  0
    1.4347   -6.0901    0.0000 C   0  0
    3.3001   -6.1099    0.0000 C   0  0
    1.9436   -6.7454    0.0000 C   0  0
    2.7737   -6.7512    0.0000 C   0  0
    2.3858   -4.1021    0.0000 O   0  0
    3.7709   -4.7882    0.0000 O   0  0
  3  5  1  0
  2  3  1  0
  4  6  1  0
  1  2  1  0
  5  7  1  0
  6  7  1  0
  1  4  1  0
  2  8  2  0
  3  9  1  0
M  END
> <Source_Id>
C12314

> <Synonyms>
1-Oxa-2-oxo-3-hydroxycycloheptane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Oxa-2-oxo-3-hydroxycycloheptane

> <Canonical_Smiles>
OC1CCCCOC1=O

> <MMDid>
9164

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   -1.9785  -14.0658    0.0000 C   0  0
   -1.9785  -13.2417    0.0000 C   0  0
   -1.2647  -14.4796    0.0000 C   0  0
   -2.6957  -14.4796    0.0000 C   0  0
   -1.2647  -12.8279    0.0000 O   0  0
   -2.6957  -12.8279    0.0000 C   0  0
   -0.5509  -14.0658    0.0000 C   0  0  1  0  0  0
   -1.2647  -15.3038    0.0000 O   0  0
   -3.4060  -14.0658    0.0000 C   0  0
   -2.6957  -15.3038    0.0000 O   0  0
   -0.5509  -13.2417    0.0000 C   0  0  2  0  0  0
   -3.4060  -13.2417    0.0000 C   0  0
    0.1664  -14.4796    0.0000 O   0  0
    0.1664  -12.8279    0.0000 C   0  0
   -4.1233  -12.8279    0.0000 O   0  0
    0.1629  -12.0038    0.0000 C   0  0
    0.8767  -13.2417    0.0000 C   0  0
    0.8767  -11.5934    0.0000 C   0  0
    1.5940  -12.8314    0.0000 C   0  0
    1.5940  -12.0038    0.0000 C   0  0
    0.8767  -10.7693    0.0000 O   0  0
    2.3078  -11.5934    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  1
 11 14  1  1
 12 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
  7 11  1  0
  9 12  1  0
 19 20  2  0
M  END
> <Source_Id>
C12316

> <Synonyms>
cis-Dihydroquercetin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-Dihydroquercetin

> <Canonical_Smiles>
O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
9165

> <Molecular_Formula>
C15H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.058305

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   21.7721  -17.1177    0.0000 N   0  0
   21.0686  -16.7004    0.0000 C   0  0
   22.4859  -16.7004    0.0000 C   0  0
   21.0686  -15.8797    0.0000 N   0  0
   20.3652  -17.1039    0.0000 O   0  0
   22.4859  -15.8797    0.0000 C   0  0
   21.7721  -15.4694    0.0000 C   0  0
   23.1824  -15.4694    0.0000 C   0  0
   21.7721  -14.6625    0.0000 O   0  0
   21.4333  -18.0583    0.0000 C   0  0  2  0  0  0
   20.7897  -17.5886    0.0000 O   0  0
   21.1897  -18.8755    0.0000 C   0  0
   20.1096  -18.0859    0.0000 C   0  0  1  0  0  0
   20.3579  -18.8755    0.0000 C   0  0  1  0  0  0
   19.3192  -17.8265    0.0000 C   0  0
   19.8682  -19.5418    0.0000 O   0  0
   18.7013  -18.3824    0.0000 O   0  0
   17.8730  -18.3824    0.0000 P   0  0
   17.0446  -18.3824    0.0000 O   0  0
   17.8695  -19.2108    0.0000 O   0  0
   17.8695  -17.5541    0.0000 O   0  0
   16.2129  -18.3824    0.0000 P   0  0
   15.3846  -18.3824    0.0000 O   0  0
   16.2095  -19.2108    0.0000 O   0  0
   16.2095  -17.5541    0.0000 O   0  0
   14.6804  -18.7859    0.0000 C   0  0  3  0  0  0
   14.6735  -19.6039    0.0000 C   0  0
   13.9763  -18.3790    0.0000 O   0  0
   13.9625  -20.0114    0.0000 C   0  0  2  0  0  0
   13.2694  -18.7755    0.0000 C   0  0  1  0  0  0
   13.2625  -19.5935    0.0000 C   0  0
   13.9556  -20.8398    0.0000 N   0  0
   12.5686  -18.3721    0.0000 C   0  0
   12.5411  -20.0011    0.0000 O   0  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  6  7  1  0
 10  1  1  1
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  1
 30 33  1  1
 31 34  2  0
 13 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C12318

> <Synonyms>
dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose

> <Canonical_Smiles>
C[C@H]1OC(C[C@@H](N)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9166

> <Molecular_Formula>
C16H25N3O13P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.086266

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   20.9263  -20.1969    0.0000 N   0  0
   20.2228  -19.7796    0.0000 C   0  0
   21.6401  -19.7796    0.0000 C   0  0
   20.2228  -18.9589    0.0000 N   0  0
   19.5194  -20.1831    0.0000 O   0  0
   21.6401  -18.9589    0.0000 C   0  0
   20.9263  -18.5486    0.0000 C   0  0
   22.3366  -18.5486    0.0000 C   0  0
   20.9263  -17.7417    0.0000 O   0  0
   20.5875  -21.1375    0.0000 C   0  0  2  0  0  0
   19.9438  -20.6678    0.0000 O   0  0
   20.3438  -21.9547    0.0000 C   0  0
   19.2638  -21.1651    0.0000 C   0  0  1  0  0  0
   19.5121  -21.9547    0.0000 C   0  0  1  0  0  0
   18.4734  -20.9057    0.0000 C   0  0
   19.0224  -22.6209    0.0000 O   0  0
   17.8554  -21.4616    0.0000 O   0  0
   17.0272  -21.4616    0.0000 P   0  0
   16.1988  -21.4616    0.0000 O   0  0
   17.0237  -22.2899    0.0000 O   0  0
   17.0237  -20.6333    0.0000 O   0  0
   15.3670  -21.4616    0.0000 P   0  0
   14.5388  -21.4616    0.0000 O   0  0
   15.3636  -22.2899    0.0000 O   0  0
   15.3636  -20.6333    0.0000 O   0  0
   13.8346  -21.8651    0.0000 C   0  0  3  0  0  0
   13.8277  -22.6830    0.0000 C   0  0
   13.1304  -21.4582    0.0000 O   0  0
   13.1166  -23.0906    0.0000 C   0  0  1  0  0  0
   12.4235  -21.8547    0.0000 C   0  0  1  0  0  0
   12.4166  -22.6726    0.0000 C   0  0
   13.7931  -23.7690    0.0000 N   0  0
   11.7228  -21.4513    0.0000 C   0  0
   11.6953  -23.0803    0.0000 O   0  0
   12.7500  -23.7250    0.0000 C   0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  6  7  1  0
 10  1  1  1
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  1
 31 34  2  0
 13 14  1  0
 30 31  1  0
  2  4  1  0
 29 35  1  1
M  END
> <Source_Id>
C12319

> <Synonyms>
dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose

> <Canonical_Smiles>
C[C@H]1OC(C[C@](C)(N)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9167

> <Molecular_Formula>
C17H27N3O13P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.101916

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   21.6471  -29.5677    0.0000 N   0  0
   20.9436  -29.1504    0.0000 C   0  0
   22.3609  -29.1504    0.0000 C   0  0
   20.9436  -28.3297    0.0000 N   0  0
   20.2402  -29.5539    0.0000 O   0  0
   22.3609  -28.3297    0.0000 C   0  0
   21.6471  -27.9194    0.0000 C   0  0
   23.0574  -27.9194    0.0000 C   0  0
   21.6471  -27.1125    0.0000 O   0  0
   21.3083  -30.5083    0.0000 C   0  0  2  0  0  0
   20.6647  -30.0386    0.0000 O   0  0
   21.0647  -31.3255    0.0000 C   0  0
   19.9846  -30.5359    0.0000 C   0  0  1  0  0  0
   20.2329  -31.3255    0.0000 C   0  0  1  0  0  0
   19.1942  -30.2765    0.0000 C   0  0
   19.7432  -31.9918    0.0000 O   0  0
   18.5763  -30.8324    0.0000 O   0  0
   17.7480  -30.8324    0.0000 P   0  0
   16.9196  -30.8324    0.0000 O   0  0
   17.7445  -31.6608    0.0000 O   0  0
   17.7445  -30.0041    0.0000 O   0  0
   16.0879  -30.8324    0.0000 P   0  0
   15.2596  -30.8324    0.0000 O   0  0
   16.0845  -31.6608    0.0000 O   0  0
   16.0845  -30.0041    0.0000 O   0  0
   14.5554  -31.2359    0.0000 C   0  0  3  0  0  0
   14.5485  -32.0539    0.0000 C   0  0
   13.8513  -30.8290    0.0000 O   0  0
   13.8375  -32.4614    0.0000 C   0  0  1  0  0  0
   13.1444  -31.2255    0.0000 C   0  0  2  0  0  0
   13.1375  -32.0435    0.0000 C   0  0
   14.5139  -33.1398    0.0000 N   0  0
   12.4436  -30.8221    0.0000 C   0  0
   12.4161  -32.4511    0.0000 O   0  0
   13.4708  -33.0958    0.0000 C   0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  6  7  1  0
 10  1  1  1
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  2  0
 13 14  1  0
 30 31  1  0
  2  4  1  0
 29 35  1  1
M  END
> <Source_Id>
C12320

> <Synonyms>
dTDP-L-4-oxovancosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-4-oxovancosamine

> <Canonical_Smiles>
C[C@@H]1OC(C[C@](C)(N)C1=O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9168

> <Molecular_Formula>
C17H27N3O13P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.101916

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   21.3138  -31.6302    0.0000 N   0  0
   20.6103  -31.2129    0.0000 C   0  0
   22.0276  -31.2129    0.0000 C   0  0
   20.6103  -30.3922    0.0000 N   0  0
   19.9069  -31.6164    0.0000 O   0  0
   22.0276  -30.3922    0.0000 C   0  0
   21.3138  -29.9819    0.0000 C   0  0
   22.7241  -29.9819    0.0000 C   0  0
   21.3138  -29.1750    0.0000 O   0  0
   20.9750  -32.5708    0.0000 C   0  0  2  0  0  0
   20.3313  -32.1011    0.0000 O   0  0
   20.7313  -33.3880    0.0000 C   0  0
   19.6513  -32.5984    0.0000 C   0  0  1  0  0  0
   19.8996  -33.3880    0.0000 C   0  0  1  0  0  0
   18.8609  -32.3390    0.0000 C   0  0
   19.4099  -34.0543    0.0000 O   0  0
   18.2429  -32.8949    0.0000 O   0  0
   17.4147  -32.8949    0.0000 P   0  0
   16.5863  -32.8949    0.0000 O   0  0
   17.4112  -33.7233    0.0000 O   0  0
   17.4112  -32.0666    0.0000 O   0  0
   15.7545  -32.8949    0.0000 P   0  0
   14.9263  -32.8949    0.0000 O   0  0
   15.7511  -33.7233    0.0000 O   0  0
   15.7511  -32.0666    0.0000 O   0  0
   14.2221  -33.2984    0.0000 C   0  0  3  0  0  0
   14.2152  -34.1164    0.0000 C   0  0
   13.5179  -32.8915    0.0000 O   0  0
   13.5041  -34.5239    0.0000 C   0  0  1  0  0  0
   12.8110  -33.2880    0.0000 C   0  0  2  0  0  0
   12.8041  -34.1060    0.0000 C   0  0  2  0  0  0
   14.1806  -35.2023    0.0000 N   0  0
   12.1103  -32.8846    0.0000 C   0  0
   12.0828  -34.5136    0.0000 O   0  0
   13.1375  -35.1583    0.0000 C   0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  6  7  1  0
 10  1  1  1
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  1  1
 13 14  1  0
 30 31  1  0
  2  4  1  0
 29 35  1  1
M  END
> <Source_Id>
C12321

> <Synonyms>
dTDP-L-epivancosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-epivancosamine

> <Canonical_Smiles>
C[C@@H]1OC(C[C@](C)(N)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9169

> <Molecular_Formula>
C17H29N3O13P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.117566

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   20.9846  -11.2427    0.0000 N   0  0
   20.2811  -10.8254    0.0000 C   0  0
   21.6984  -10.8254    0.0000 C   0  0
   20.2811  -10.0047    0.0000 N   0  0
   19.5777  -11.2289    0.0000 O   0  0
   21.6984  -10.0047    0.0000 C   0  0
   20.9846   -9.5944    0.0000 C   0  0
   22.3949   -9.5944    0.0000 C   0  0
   20.9846   -8.7875    0.0000 O   0  0
   20.6458  -12.1833    0.0000 C   0  0  2  0  0  0
   20.0022  -11.7136    0.0000 O   0  0
   20.4022  -13.0005    0.0000 C   0  0
   19.3221  -12.2109    0.0000 C   0  0  1  0  0  0
   19.5704  -13.0005    0.0000 C   0  0  1  0  0  0
   18.5317  -11.9515    0.0000 C   0  0
   19.0807  -13.6668    0.0000 O   0  0
   17.9138  -12.5074    0.0000 O   0  0
   17.0855  -12.5074    0.0000 P   0  0
   16.2571  -12.5074    0.0000 O   0  0
   17.0820  -13.3358    0.0000 O   0  0
   17.0820  -11.6791    0.0000 O   0  0
   15.4254  -12.5074    0.0000 P   0  0
   14.5971  -12.5074    0.0000 O   0  0
   15.4220  -13.3358    0.0000 O   0  0
   15.4220  -11.6791    0.0000 O   0  0
   13.8929  -12.9109    0.0000 C   0  0  3  0  0  0
   13.8860  -13.7289    0.0000 C   0  0
   13.1888  -12.5040    0.0000 O   0  0
   13.1750  -14.1364    0.0000 C   0  0  1  0  0  0
   12.4819  -12.9005    0.0000 C   0  0  2  0  0  0
   12.4750  -13.7185    0.0000 C   0  0  1  0  0  0
   13.8514  -14.8148    0.0000 N   0  0
   11.7811  -12.4971    0.0000 C   0  0
   11.7536  -14.1261    0.0000 O   0  0
   12.8083  -14.7708    0.0000 C   0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  6  7  1  0
 10  1  1  1
  1  2  1  0
  1  3  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  1  6
 13 14  1  0
 30 31  1  0
  2  4  1  0
 29 35  1  1
M  END
> <Source_Id>
C12322

> <Synonyms>
dTDP-L-vancosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-L-vancosamine

> <Canonical_Smiles>
C[C@@H]1OC(C[C@](C)(N)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9170

> <Molecular_Formula>
C17H29N3O13P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.117566

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   22.6602  -17.0337    0.0000 C   0  0
   23.8690  -17.7414    0.0000 C   0  0
   25.0854  -17.0433    0.0000 C   0  0
   25.0918  -15.6533    0.0000 C   0  0
   23.8829  -14.9454    0.0000 C   0  0
   22.6677  -15.6277    0.0000 C   0  0
   21.4598  -14.9185    0.0000 O   0  0
   26.2950  -17.7496    0.0000 C   0  0  1  0  0  0
   27.5115  -17.0621    0.0000 C   0  0
   26.2908  -19.1530    0.0000 N   0  0
   28.7212  -17.7684    0.0000 O   0  0
   27.5158  -15.6588    0.0000 O   0  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  3  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  1
  4  5  1  0
  9 11  1  0
  5  6  2  0
  9 12  2  0
M  END
> <Source_Id>
C12323

> <Synonyms>
L-4-Hydroxyphenylglycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-4-Hydroxyphenylglycine

> <Canonical_Smiles>
N[C@H](C(=O)O)c1ccc(O)cc1

> <MMDid>
9171

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 59 62  0  0  1  0            999 V2000
    8.1556  -10.0203    0.0000 N   0  0
    7.8790  -11.8046    0.0000 C   0  0  2  0  0  0
    6.8348  -10.0203    0.0000 C   0  0
    8.1659   -9.2491    0.0000 C   0  0
    7.2458  -11.3480    0.0000 O   0  0
    7.6473  -12.5164    0.0000 C   0  0  1  0  0  0
    6.8348   -9.2491    0.0000 C   0  0
    6.1637  -10.4148    0.0000 N   0  0
    7.4983   -8.8677    0.0000 N   0  0
    6.6272  -11.7943    0.0000 C   0  0  1  0  0  0
    6.8693  -12.5164    0.0000 C   0  0  1  0  0  0
    8.0928  -13.1316    0.0000 O   0  0
    6.1637   -8.8775    0.0000 C   0  0
    5.5036  -10.0203    0.0000 C   0  0
    5.9154  -11.5694    0.0000 C   0  0
    6.4823  -13.0626    0.0000 O   0  0
    5.5036   -9.2491    0.0000 N   0  0
    6.1602   -8.1083    0.0000 N   0  0
    4.8746  -12.0605    0.0000 O   0  0
    5.6698  -13.0557    0.0000 P   0  0
    3.6572  -12.0742    0.0000 P   0  0
    5.7285  -12.3371    0.0000 O   0  0
    4.9263  -13.0764    0.0000 O   0  0
    5.6664  -13.8234    0.0000 O   0  0
    3.6572  -13.6814    0.0000 O   0  0
    3.6469  -11.3273    0.0000 O   0  0
    2.8936  -12.0605    0.0000 O   0  0
    3.6607  -15.2374    0.0000 P   0  0
    4.5076  -15.2374    0.0000 O   0  0
    3.6469  -16.1361    0.0000 O   0  0
    2.9557  -15.2408    0.0000 O   0  0
    5.1133  -14.8435    0.0000 C   0  0
    5.7733  -15.2236    0.0000 C   0  0
    6.4298  -14.8435    0.0000 C   0  0
    5.7595  -15.8181    0.0000 C   0  0
    5.5928  -14.5491    0.0000 C   0  0
    7.0906  -15.2236    0.0000 C   0  0
    6.4298  -14.0828    0.0000 O   0  0
    7.7508  -14.8435    0.0000 N   0  0
    7.0906  -15.9844    0.0000 O   0  0
    8.4115  -15.2236    0.0000 C   0  0
    9.0681  -14.8435    0.0000 C   0  0
    9.7281  -15.2236    0.0000 C   0  0
   10.3889  -14.8435    0.0000 N   0  0
    9.7281  -15.9844    0.0000 O   0  0
   11.0456  -15.2236    0.0000 C   0  0
   11.7098  -14.8435    0.0000 C   0  0
   12.3664  -15.2236    0.0000 S   0  0
   13.0264  -14.8435    0.0000 C   0  0
   13.0264  -14.0793    0.0000 O   0  0
   13.6904  -15.2240    0.0000 C   0  0
   14.3504  -14.8438    0.0000 C   0  0
   15.0123  -15.2235    0.0000 C   0  0
   15.6723  -14.8433    0.0000 C   0  0
   15.6724  -14.0785    0.0000 C   0  0
   15.0126  -13.6938    0.0000 C   0  0
   14.3485  -14.0782    0.0000 C   0  0
   15.0128  -12.9331    0.0000 O   0  0
   16.3321  -15.2238    0.0000 O   0  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
  2  1  1  1
 51 52  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
  3  8  1  0
 56 58  1  0
  4  9  2  0
 54 59  1  0
M  END
> <Source_Id>
C12324

> <Synonyms>
3,5-Dihydroxyphenylacetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dihydroxyphenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4cc(O)cc(O)c4

> <MMDid>
9172

> <Molecular_Formula>
C29H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.14691

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    7.4468  -10.0917    0.0000 C   0  0
    6.7307  -10.5096    0.0000 C   0  0
    6.0113  -10.0952    0.0000 C   0  0
    6.0088   -9.2724    0.0000 C   0  0
    6.7249   -8.8545    0.0000 C   0  0
    7.4436   -9.2595    0.0000 C   0  0
    5.2946  -10.5123    0.0000 C   0  0
    4.5751  -10.1043    0.0000 C   0  0
    5.2958  -11.3430    0.0000 O   0  0
    3.8585  -10.5213    0.0000 O   0  0
    4.5739   -9.2736    0.0000 O   0  0
    8.1629  -10.5012    0.0000 O   0  0
    6.7187   -8.0296    0.0000 O   0  0
  3  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  2  0
  5  6  2  0
  1 12  1  0
  6  1  1  0
  5 13  1  0
M  END
> <Source_Id>
C12325

> <Synonyms>
3,5-Dihydroxyphenylglyoxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dihydroxyphenylglyoxylate

> <Canonical_Smiles>
OC(=O)C(=O)c1cc(O)cc(O)c1

> <MMDid>
9173

> <Molecular_Formula>
C8H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.021525

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   16.3279  -18.6138    0.0000 C   0  0
   15.6107  -19.0241    0.0000 C   0  0
   17.0486  -19.0172    0.0000 N   0  0
   16.3210  -17.7897    0.0000 C   0  0
   15.6141  -19.8517    0.0000 C   0  0
   14.9003  -18.6103    0.0000 C   0  0
   17.7589  -18.6000    0.0000 C   0  0
   17.0520  -19.8483    0.0000 C   0  0
   17.0348  -17.3690    0.0000 C   0  0
   16.3348  -20.2655    0.0000 C   0  0
   14.9003  -20.2690    0.0000 C   0  0
   14.1796  -19.0241    0.0000 C   0  0
   17.7520  -17.7759    0.0000 C   0  0
   17.0279  -16.5448    0.0000 C   0  0
   14.1796  -19.8517    0.0000 C   0  0
   13.4658  -18.6103    0.0000 O   0  0
   18.4624  -17.3552    0.0000 C   0  0
   17.7348  -16.1310    0.0000 C   0  0
   13.4658  -20.2690    0.0000 O   0  0
   18.4520  -16.5310    0.0000 C   0  0
   19.1796  -17.7621    0.0000 O   0  0
   12.7451  -19.8552    0.0000 C   0  0
   19.1624  -16.1138    0.0000 O   0  0
   19.8865  -16.5172    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
  8 10  1  0
  9 13  2  0
 12 15  2  0
 18 20  1  0
M  END
> <Source_Id>
C12326
S-SCOULERINE

> <Synonyms>
(R,S)-Scoulerine
 Scoulerine
S-scoulerine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R,S)-Scoulerine

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4O

> <MMDid>
9174

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   16.3195  -18.1971    0.0000 C   0  0
   15.6023  -18.6074    0.0000 C   0  0
   17.0402  -18.6005    0.0000 N   0  0
   16.3126  -17.3730    0.0000 C   0  0
   15.6057  -19.4350    0.0000 C   0  0
   14.8919  -18.1936    0.0000 C   0  0
   17.0436  -19.4316    0.0000 C   0  0
   17.0264  -16.9523    0.0000 C   0  0
   16.3264  -19.8488    0.0000 C   0  0
   14.8919  -19.8523    0.0000 C   0  0
   14.1712  -18.6074    0.0000 C   0  0
   17.7436  -17.3592    0.0000 C   0  0
   17.0195  -16.1281    0.0000 C   0  0
   14.1712  -19.4350    0.0000 C   0  0
   13.4574  -18.1936    0.0000 O   0  0
   18.4540  -16.9385    0.0000 C   0  0
   17.7264  -15.7143    0.0000 C   0  0
   13.4574  -19.8523    0.0000 O   0  0
   18.4436  -16.1143    0.0000 C   0  0
   19.1712  -17.3454    0.0000 O   0  0
   19.1540  -15.6971    0.0000 O   0  0
   17.7511  -18.1818    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
  7  9  1  0
  8 12  2  0
 11 14  2  0
 17 19  1  0
  3 22  1  0
M  END
> <Source_Id>
C12327

> <Synonyms>
Laudanosoline
 (R,S)-Laudanosoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Laudanosoline

> <Canonical_Smiles>
CN1CCc2cc(O)c(O)cc2C1Cc3ccc(O)c(O)c3

> <MMDid>
9175

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   16.3279  -18.1971    0.0000 C   0  0
   15.6107  -18.6074    0.0000 C   0  0
   17.0486  -18.6005    0.0000 N   0  0
   16.3210  -17.3730    0.0000 C   0  0
   15.6141  -19.4350    0.0000 C   0  0
   14.9003  -18.1936    0.0000 C   0  0
   17.0520  -19.4316    0.0000 C   0  0
   17.0348  -16.9523    0.0000 C   0  0
   16.3348  -19.8488    0.0000 C   0  0
   14.9003  -19.8523    0.0000 C   0  0
   14.1796  -18.6074    0.0000 C   0  0
   17.7520  -17.3592    0.0000 C   0  0
   17.0279  -16.1281    0.0000 C   0  0
   14.1796  -19.4350    0.0000 C   0  0
   13.4658  -18.1936    0.0000 O   0  0
   18.4624  -16.9385    0.0000 C   0  0
   17.7348  -15.7143    0.0000 C   0  0
   13.4658  -19.8523    0.0000 O   0  0
   18.4520  -16.1143    0.0000 C   0  0
   19.1796  -17.3454    0.0000 O   0  0
   19.1624  -15.6971    0.0000 O   0  0
   19.8799  -16.1043    0.0000 C   0  0
   17.7594  -18.1818    0.0000 C   0  0
   12.7491  -19.4437    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
  7  9  1  0
  8 12  2  0
 11 14  2  0
 17 19  1  0
 21 22  1  0
  1  2  1  0
  3 23  1  0
  1  3  1  0
 18 24  1  0
M  END
> <Source_Id>
C12328
R-RETICULINE
S-RETICULINE

> <Synonyms>
Reticuline
 (R,S)-Reticuline
(R)-reticuline
(S)-reticuline

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Reticuline

> <Canonical_Smiles>
COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
9176

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   17.6779  -18.2013    0.0000 C   0  0
   16.9607  -18.6116    0.0000 C   0  0
   18.3986  -18.6047    0.0000 N   0  0
   17.6710  -17.3772    0.0000 C   0  0
   16.9641  -19.4392    0.0000 C   0  0
   16.2503  -18.1978    0.0000 C   0  0
   18.4020  -19.4358    0.0000 C   0  0
   18.3848  -16.9565    0.0000 C   0  0
   17.6848  -19.8530    0.0000 C   0  0
   16.2503  -19.8565    0.0000 C   0  0
   15.5296  -18.6116    0.0000 C   0  0
   19.1020  -17.3634    0.0000 C   0  0
   18.3779  -16.1323    0.0000 C   0  0
   15.5296  -19.4392    0.0000 C   0  0
   14.8158  -18.1978    0.0000 O   0  0
   19.8124  -16.9427    0.0000 C   0  0
   19.0848  -15.7185    0.0000 C   0  0
   14.8158  -19.8565    0.0000 O   0  0
   19.8020  -16.1185    0.0000 C   0  0
   20.5296  -17.3496    0.0000 O   0  0
   20.5124  -15.7013    0.0000 O   0  0
   21.2299  -16.1085    0.0000 C   0  0
   14.0991  -19.4479    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
  7  9  1  0
  8 12  2  0
 11 14  2  0
 17 19  1  0
 21 22  1  0
  1  2  1  0
 18 23  1  0
M  END
> <Source_Id>
C12329

> <Synonyms>
(R,S)-Norreticuline
 Norreticuline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R,S)-Norreticuline

> <Canonical_Smiles>
COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
9177

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   17.6695  -17.7846    0.0000 C   0  0
   16.9523  -18.1949    0.0000 C   0  0
   18.3902  -18.1880    0.0000 N   0  0
   17.6626  -16.9605    0.0000 C   0  0
   16.9557  -19.0225    0.0000 C   0  0
   16.2419  -17.7811    0.0000 C   0  0
   19.1005  -17.7708    0.0000 C   0  0
   18.3936  -19.0191    0.0000 C   0  0
   18.3764  -16.5398    0.0000 C   0  0
   17.6764  -19.4363    0.0000 C   0  0
   16.2419  -19.4398    0.0000 C   0  0
   15.5212  -18.1949    0.0000 C   0  0
   19.0936  -16.9467    0.0000 C   0  0
   18.3695  -15.7156    0.0000 C   0  0
   15.5212  -19.0225    0.0000 C   0  0
   14.8074  -17.7811    0.0000 O   0  0
   19.8040  -16.5260    0.0000 C   0  0
   19.0764  -15.3018    0.0000 C   0  0
   14.8074  -19.4398    0.0000 O   0  0
   19.7936  -15.7018    0.0000 C   0  0
   20.5212  -16.9329    0.0000 O   0  0
   20.5040  -15.2846    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 20 22  1  0
  8 10  1  0
  9 13  2  0
 12 15  2  0
 18 20  1  0
M  END
> <Source_Id>
C12330

> <Synonyms>
2,3,9,10-Tetrahydroxyberbine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,9,10-Tetrahydroxyberbine

> <Canonical_Smiles>
Oc1cc2CCN3Cc4c(O)c(O)ccc4CC3c2cc1O

> <MMDid>
9178

> <Molecular_Formula>
C17H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.115759

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   17.6695  -19.0346    0.0000 C   0  0
   16.9523  -19.4449    0.0000 C   0  0
   18.3902  -19.4380    0.0000 N   0  3
   17.6626  -18.2105    0.0000 C   0  0
   16.9557  -20.2725    0.0000 C   0  0
   16.2419  -19.0311    0.0000 C   0  0
   19.1005  -19.0208    0.0000 C   0  0
   18.3936  -20.2691    0.0000 C   0  0
   18.3764  -17.7898    0.0000 C   0  0
   17.6764  -20.6863    0.0000 C   0  0
   16.2419  -20.6898    0.0000 C   0  0
   15.5212  -19.4449    0.0000 C   0  0
   19.0936  -18.1967    0.0000 C   0  0
   18.3695  -16.9656    0.0000 C   0  0
   15.5212  -20.2725    0.0000 C   0  0
   14.8074  -19.0311    0.0000 O   0  0
   19.8040  -17.7760    0.0000 C   0  0
   19.0764  -16.5518    0.0000 C   0  0
   14.8074  -20.6898    0.0000 O   0  0
   19.7936  -16.9518    0.0000 C   0  0
   20.5212  -18.1829    0.0000 O   0  0
   20.5040  -16.5346    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 20 22  1  0
  8 10  1  0
  9 13  2  0
 12 15  1  0
 18 20  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C12331

> <Synonyms>
2,3,9,10-Tetrahydroxyberberine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,9,10-Tetrahydroxyberberine

> <Canonical_Smiles>
Oc1cc2CC[n+]3cc4c(O)c(O)ccc4cc3c2cc1O

> <MMDid>
9179

> <Molecular_Formula>
C17H14NO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
296.092833

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   14.1042  -17.9833    0.0000 C   0  0
   14.1042  -18.8083    0.0000 C   0  0
   14.8204  -19.2208    0.0000 N   0  0
   15.5324  -18.8083    0.0000 C   0  0
   15.5324  -17.9833    0.0000 C   0  0
   14.8204  -17.5708    0.0000 C   0  0
   13.3926  -17.5746    0.0000 C   0  0
   13.3930  -16.7496    0.0000 C   0  0
   12.6787  -16.3368    0.0000 C   0  0
   11.9640  -16.7489    0.0000 C   0  0
   11.9636  -17.5739    0.0000 C   0  0
   12.6779  -17.9868    0.0000 C   0  0
   16.2417  -17.5708    0.0000 C   0  0
   16.9542  -17.9792    0.0000 C   0  0
   17.6667  -17.5667    0.0000 C   0  0
   18.3792  -17.9750    0.0000 C   0  0
   19.0917  -17.5625    0.0000 C   0  0
   19.8042  -17.9708    0.0000 C   0  0
   20.5167  -17.5583    0.0000 C   0  0
   21.2292  -17.9667    0.0000 C   0  0  1  0  0  0
   21.9417  -17.5542    0.0000 C   0  0
   22.6542  -17.9625    0.0000 C   0  0  1  0  0  0
   23.3667  -17.5500    0.0000 C   0  0
   24.0792  -17.9583    0.0000 C   0  0
   11.2498  -16.3360    0.0000 O   0  0
   16.2471  -19.2203    0.0000 O   0  0
   14.8214  -16.7458    0.0000 O   0  0
   16.2390  -16.7458    0.0000 O   0  0
   19.8060  -18.7958    0.0000 C   0  0
   21.2310  -18.7917    0.0000 C   0  0
   22.6560  -18.7875    0.0000 C   0  0
 14 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 18 19  2  0
  7  8  2  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 10 25  1  0
  1  7  1  0
  4 26  2  0
  6  1  1  0
  6 27  1  0
  5 13  1  0
 13 28  2  0
 18 29  1  0
 13 14  1  0
 20 30  1  1
  1  2  2  0
 22 31  1  1
M  END
> <Source_Id>
C12332

> <Synonyms>
Militarinone D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Militarinone D

> <Canonical_Smiles>
CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2

> <MMDid>
9180

> <Molecular_Formula>
C26H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.225309

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
    0.7625  -11.8958    0.0000 C   0  0
    0.7625  -12.7208    0.0000 C   0  0
    1.4787  -13.1333    0.0000 N   0  0
    2.1907  -12.7208    0.0000 C   0  0
    2.1907  -11.8958    0.0000 C   0  0
    1.4787  -11.4833    0.0000 C   0  0
    0.0509  -11.4871    0.0000 C   0  0  1  0  0  0
    0.0513  -10.6621    0.0000 C   0  0
   -0.6630  -10.2493    0.0000 C   0  0
   -1.3777  -10.6614    0.0000 C   0  0  1  0  0  0
   -1.3781  -11.4864    0.0000 C   0  0
   -0.6638  -11.8993    0.0000 C   0  0
    2.9000  -11.4833    0.0000 C   0  0
    3.6125  -11.8917    0.0000 C   0  0
    4.3250  -11.4792    0.0000 C   0  0
    5.0375  -11.8875    0.0000 C   0  0
    5.7500  -11.4750    0.0000 C   0  0
    6.4625  -11.8833    0.0000 C   0  0
    7.1750  -11.4708    0.0000 C   0  0
    7.8875  -11.8792    0.0000 C   0  0  1  0  0  0
    8.6000  -11.4667    0.0000 C   0  0
    9.3125  -11.8750    0.0000 C   0  0  1  0  0  0
   10.0250  -11.4625    0.0000 C   0  0
   10.7375  -11.8708    0.0000 C   0  0
   -2.0919  -10.2485    0.0000 O   0  0
    2.9054  -13.1328    0.0000 O   0  0
    1.4797  -10.6583    0.0000 O   0  0
    2.8973  -10.6583    0.0000 O   0  0
    6.4643  -12.7083    0.0000 C   0  0
    7.8893  -12.7042    0.0000 C   0  0
    9.3143  -12.7000    0.0000 C   0  0
    1.4797  -13.9583    0.0000 O   0  0
    0.0500  -12.4708    0.0000 O   0  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5  6  2  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
 12  7  1  0
 10 25  1  1
  7  1  1  6
  4 26  2  0
  6  1  1  0
  6 27  1  0
  5 13  1  0
 13 28  2  0
 18 29  1  0
 13 14  1  0
 20 30  1  1
  1  2  2  0
 22 31  1  1
 14 15  2  0
  2  3  1  0
  3 32  1  0
  7 33  1  1
M  END
> <Source_Id>
C12333

> <Synonyms>
Militarinone A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Militarinone A

> <Canonical_Smiles>
CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN(O)C1=O)[C@@]2(O)CC[C@H](O)CC2

> <MMDid>
9181

> <Molecular_Formula>
C26H37NO6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.262089

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
    2.1750  -20.2542    0.0000 C   0  0
    2.4318  -19.4701    0.0000 C   0  0
    1.7625  -18.9833    0.0000 C   0  0
    1.0933  -19.4701    0.0000 C   0  0
    1.3500  -20.2542    0.0000 N   0  0
    0.3792  -19.0542    0.0000 C   0  0
   -0.3333  -19.4667    0.0000 C   0  0
   -1.0468  -19.0559    0.0000 C   0  0
   -1.7593  -19.4684    0.0000 C   0  0
   -1.7583  -20.2917    0.0000 C   0  0
   -1.0448  -20.7025    0.0000 C   0  0
   -0.3323  -20.2900    0.0000 C   0  0
   -2.4723  -20.7050    0.0000 O   0  0
    2.6591  -20.9222    0.0000 O   0  0
    1.7624  -18.1583    0.0000 O   0  0
    3.1417  -19.0542    0.0000 C   0  0
    3.8542  -19.4625    0.0000 C   0  0
    4.5667  -19.0500    0.0000 C   0  0
    5.2792  -19.4583    0.0000 C   0  0
    5.9917  -19.0458    0.0000 C   0  0
    6.7042  -19.4542    0.0000 C   0  0
    7.4167  -19.0417    0.0000 C   0  0
    8.1292  -19.4500    0.0000 C   0  0  1  0  0  0
    8.8417  -19.0375    0.0000 C   0  0
    9.5542  -19.4458    0.0000 C   0  0  1  0  0  0
   10.2667  -19.0333    0.0000 C   0  0
   10.9792  -19.4417    0.0000 C   0  0
    3.1377  -18.2292    0.0000 O   0  0
    6.7060  -20.2792    0.0000 C   0  0
    8.1310  -20.2750    0.0000 C   0  0
    9.5560  -20.2708    0.0000 C   0  0
    0.3802  -18.2292    0.0000 O   0  0
  2  3  1  0
  2 16  2  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
 17 18  2  0
  5  1  1  0
 18 19  1  0
 19 20  2  0
  7  8  1  0
 20 21  1  0
  8  9  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 12  7  2  0
 25 26  1  0
  4  6  1  0
 26 27  1  0
 10 13  1  0
 16 28  1  0
  1  2  1  0
 21 29  1  0
  1 14  2  0
 23 30  1  1
  6  7  1  0
 25 31  1  1
  3 15  2  0
  6 32  1  0
M  END
> <Source_Id>
C12334

> <Synonyms>
Militarinone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Militarinone B

> <Canonical_Smiles>
CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=C\1/C(=O)NC(C(O)c2ccc(O)cc2)C1=O)\O

> <MMDid>
9182

> <Molecular_Formula>
C26H33NO5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.235874

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   15.5833  -19.5959    0.0000 C   0  0
   15.8401  -18.8117    0.0000 C   0  0
   15.1708  -18.3250    0.0000 C   0  0
   14.5016  -18.8117    0.0000 C   0  0
   14.7583  -19.5959    0.0000 N   0  0
   13.7875  -18.3958    0.0000 C   0  0
   13.0750  -18.8083    0.0000 C   0  0
   12.3615  -18.3975    0.0000 C   0  0
   11.6490  -18.8100    0.0000 C   0  0
   11.6500  -19.6333    0.0000 C   0  0
   12.3635  -20.0441    0.0000 C   0  0
   13.0760  -19.6316    0.0000 C   0  0
   10.9360  -20.0467    0.0000 O   0  0
   16.0674  -20.2639    0.0000 O   0  0
   15.1708  -17.5000    0.0000 O   0  0
   16.5500  -18.3958    0.0000 C   0  0
   17.2625  -18.8042    0.0000 C   0  0
   17.9750  -18.3917    0.0000 C   0  0
   18.6875  -18.8000    0.0000 C   0  0
   19.4000  -18.3875    0.0000 C   0  0
   20.1125  -18.7958    0.0000 C   0  0
   20.8250  -18.3833    0.0000 C   0  0
   21.5375  -18.7917    0.0000 C   0  0  1  0  0  0
   22.2500  -18.3792    0.0000 C   0  0
   22.9625  -18.7875    0.0000 C   0  0  1  0  0  0
   23.6750  -18.3750    0.0000 C   0  0
   24.3875  -18.7833    0.0000 C   0  0
   16.5461  -17.5708    0.0000 O   0  0
   20.1143  -19.6208    0.0000 C   0  0
   21.5393  -19.6167    0.0000 C   0  0
   22.9643  -19.6125    0.0000 C   0  0
  3 15  2  0
  2  3  1  0
  2 16  2  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
 17 18  2  0
  5  1  1  0
 18 19  1  0
 19 20  2  0
  7  8  1  0
 20 21  1  0
  8  9  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 12  7  2  0
 25 26  1  0
  4  6  1  0
 26 27  1  0
 10 13  1  0
 16 28  1  0
  1  2  1  0
 21 29  1  0
  1 14  2  0
 23 30  1  1
  6  7  1  0
 25 31  1  1
M  END
> <Source_Id>
C12335

> <Synonyms>
Militarinone C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Militarinone C

> <Canonical_Smiles>
CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=C\1/C(=O)NC(Cc2ccc(O)cc2)C1=O)\O

> <MMDid>
9183

> <Molecular_Formula>
C26H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.240959

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   18.7321  -18.6734    0.0000 C   0  0
   18.0218  -18.2527    0.0000 C   0  0
   18.7321  -19.5010    0.0000 C   0  0
   18.0252  -17.4286    0.0000 C   0  0
   17.3011  -18.6699    0.0000 C   0  0
   17.3149  -17.0148    0.0000 C   0  0
   18.7425  -17.0148    0.0000 C   0  0
   16.5873  -18.2458    0.0000 O   0  0
   17.3114  -16.1872    0.0000 C   0  0
   16.5976  -17.4320    0.0000 C   0  0
   18.7425  -16.1872    0.0000 C   0  0
   19.4631  -17.4251    0.0000 C   0  0
   18.0252  -15.7699    0.0000 C   0  0
   16.5907  -15.7734    0.0000 C   0  0
   15.8769  -17.0217    0.0000 C   0  0
   18.0287  -14.9458    0.0000 O   0  0
   15.8735  -16.1941    0.0000 C   0  0
   16.5907  -14.9458    0.0000 O   0  0
   18.7459  -14.5320    0.0000 C   0  0
   15.8769  -14.5320    0.0000 C   0  0
   18.0220  -19.9115    0.0000 C   0  0
   17.3011  -19.4975    0.0000 C   0  0
   16.5821  -19.9149    0.0000 C   0  0  2  0  0  0
   16.5841  -20.7463    0.0000 N   0  0
   17.3051  -21.1602    0.0000 C   0  0  1  0  0  0
   18.0241  -20.7428    0.0000 C   0  0
   15.8666  -19.5042    0.0000 C   0  0
   17.3071  -21.9852    0.0000 C   0  0
  5 22  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 18 20  1  0
 13 11  2  0
 15 17  1  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  4  6  1  0
 23 27  1  6
  7  4  2  0
 25 28  1  1
M  END
> <Source_Id>
C12336

> <Synonyms>
Dioncophylline A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dioncophylline A

> <Canonical_Smiles>
COc1cccc2c(c(C)cc(OC)c12)c3ccc4C[C@@H](C)N[C@H](C)c4c3O

> <MMDid>
9184

> <Molecular_Formula>
C24H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.199094

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   17.3093  -18.3527    0.0000 C   0  0
   17.3127  -17.5286    0.0000 C   0  0
   16.5886  -18.7699    0.0000 C   0  0
   16.6024  -17.1148    0.0000 C   0  0
   18.0300  -17.1148    0.0000 C   0  0
   16.5989  -16.2872    0.0000 C   0  0
   15.8851  -17.5320    0.0000 C   0  0
   18.0300  -16.2872    0.0000 C   0  0
   18.7506  -17.5251    0.0000 C   0  0
   17.3127  -15.8699    0.0000 C   0  0
   15.8782  -15.8734    0.0000 C   0  0
   15.1644  -17.1217    0.0000 C   0  0
   17.3162  -15.0458    0.0000 O   0  0
   15.1610  -16.2941    0.0000 C   0  0
   15.8782  -15.0458    0.0000 O   0  0
   18.0334  -14.6320    0.0000 C   0  0
   17.3095  -20.0115    0.0000 C   0  0
   16.5886  -19.5975    0.0000 C   0  0
   17.3116  -20.8428    0.0000 O   0  0
   18.0163  -18.7706    0.0000 C   0  0
   18.0196  -19.6010    0.0000 C   0  0
   18.7404  -20.0135    0.0000 C   0  0  2  0  0  0
   19.4580  -19.5955    0.0000 N   0  0
   19.4548  -18.7650    0.0000 C   0  0  1  0  0  0
   18.7339  -18.3525    0.0000 C   0  0
   18.7436  -20.8385    0.0000 C   0  0
   20.1676  -18.3497    0.0000 C   0  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 10  8  2  0
 12 14  1  0
 20  1  2  0
  1  2  1  0
 17 18  1  0
 19 17  1  0
  1  3  1  0
 21 17  2  0
  2  4  1  0
  5  2  2  0
  3 18  2  0
  4  6  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  4  7  1  0
 22 26  1  6
  5  8  1  0
 24 27  1  1
M  END
> <Source_Id>
C12337

> <Synonyms>
Dioncophylline C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dioncophylline C

> <Canonical_Smiles>
COc1cc(C)c(c2ccc(O)c3[C@@H](C)N[C@H](C)Cc23)c4cccc(O)c14

> <MMDid>
9185

> <Molecular_Formula>
C23H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.183444

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   17.6634  -17.9361    0.0000 C   0  0
   17.6668  -17.1120    0.0000 C   0  0
   16.9427  -18.3533    0.0000 C   0  0
   16.9565  -16.6982    0.0000 C   0  0
   18.3841  -16.6982    0.0000 C   0  0
   16.2289  -17.9292    0.0000 O   0  0
   16.9530  -15.8706    0.0000 C   0  0
   16.2392  -17.1154    0.0000 C   0  0
   18.3841  -15.8706    0.0000 C   0  0
   17.6668  -15.4533    0.0000 C   0  0
   16.2323  -15.4568    0.0000 C   0  0
   15.5185  -16.7051    0.0000 C   0  0
   17.6703  -14.6292    0.0000 O   0  0
   15.5151  -15.8775    0.0000 C   0  0
   16.2323  -14.6292    0.0000 O   0  0
   15.5185  -14.2154    0.0000 C   0  0
   17.6637  -19.5948    0.0000 C   0  0
   16.9427  -19.1809    0.0000 C   0  0
   17.6657  -20.4261    0.0000 O   0  0
   14.8062  -17.1212    0.0000 C   0  0
   18.3705  -18.3539    0.0000 C   0  0
   18.3737  -19.1844    0.0000 C   0  0
   19.0945  -19.5968    0.0000 C   0  0  2  0  0  0
   19.8121  -19.1788    0.0000 N   0  0
   19.8089  -18.3483    0.0000 C   0  0  1  0  0  0
   19.0881  -17.9359    0.0000 C   0  0
   19.0977  -20.4218    0.0000 C   0  0
   20.5218  -17.9331    0.0000 C   0  0
  7 10  1  0
  7 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 15 16  1  0
 10  9  2  0
 12 14  1  0
 21  1  2  0
  1  2  1  0
 17 18  1  0
 19 17  1  0
  1  3  1  0
 12 20  1  0
 22 17  2  0
  2  4  1  0
  5  2  2  0
  3 18  2  0
  3  6  1  0
  4  7  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  4  8  1  0
 23 27  1  6
  5  9  1  0
 25 28  1  1
M  END
> <Source_Id>
C12338

> <Synonyms>
Korupensamine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Korupensamine A

> <Canonical_Smiles>
COc1cc(C)cc2c(ccc(O)c12)c3c(O)cc(O)c4[C@@H](C)N[C@H](C)Cc34

> <MMDid>
9186

> <Molecular_Formula>
C23H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.178359

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   17.6676  -18.9361    0.0000 C   0  0
   17.6710  -18.1120    0.0000 C   0  0
   16.9469  -19.3533    0.0000 C   0  0
   16.9607  -17.6982    0.0000 C   0  0
   18.3883  -17.6982    0.0000 C   0  0
   16.2331  -18.9292    0.0000 O   0  0
   16.9572  -16.8706    0.0000 C   0  0
   16.2434  -18.1154    0.0000 C   0  0
   18.3883  -16.8706    0.0000 C   0  0
   17.6710  -16.4533    0.0000 C   0  0
   16.2365  -16.4568    0.0000 C   0  0
   15.5227  -17.7051    0.0000 C   0  0
   17.6745  -15.6292    0.0000 O   0  0
   15.5193  -16.8775    0.0000 C   0  0
   16.2365  -15.6292    0.0000 O   0  0
   18.3747  -19.3539    0.0000 C   0  0
   18.3779  -20.1844    0.0000 C   0  0
   18.3907  -15.2197    0.0000 C   0  0
   19.1027  -18.1108    0.0000 C   0  0
   17.6715  -20.5954    0.0000 C   0  0
   16.9469  -20.1809    0.0000 C   0  0
   16.2256  -20.6012    0.0000 C   0  0  2  0  0  0
   16.2290  -21.4360    0.0000 N   0  0
   16.9536  -21.8505    0.0000 C   0  0  1  0  0  0
   17.6749  -21.4302    0.0000 C   0  0
   15.5095  -20.1916    0.0000 C   0  0
   16.9570  -22.6755    0.0000 C   0  0
   19.8172  -17.6984    0.0000 O   0  0
  7 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  2  0
 11 15  1  0
 10  9  2  0
 12 14  1  0
 16  1  2  0
 16 17  1  0
  1  2  1  0
 13 18  1  0
  1  3  1  0
  5 19  1  0
 17 20  2  0
  2  4  1  0
  5  2  2  0
  3 21  2  0
  3  6  1  0
  4  7  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  4  8  1  0
 22 26  1  6
  5  9  1  0
 24 27  1  1
  7 10  1  0
 19 28  1  0
M  END
> <Source_Id>
C12339

> <Synonyms>
Dioncopeltine A
 Triphyopeltine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dioncopeltine A

> <Canonical_Smiles>
COc1cc(CO)c(c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c4cccc(O)c14

> <MMDid>
9187

> <Molecular_Formula>
C23H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.178359

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   16.2377  -20.5328    0.0000 C   0  0
   15.5274  -20.1190    0.0000 C   0  0
   16.9550  -20.1190    0.0000 C   0  0
   15.5239  -19.2914    0.0000 C   0  0
   14.8101  -20.5362    0.0000 C   0  0
   16.9550  -19.2914    0.0000 C   0  0
   16.2377  -18.8741    0.0000 C   0  0
   14.8032  -18.8776    0.0000 C   0  0
   14.0894  -20.1259    0.0000 C   0  0
   16.2412  -18.0500    0.0000 O   0  0
   14.0860  -19.2983    0.0000 C   0  0
   14.8032  -18.0500    0.0000 O   0  0
   14.0887  -17.6375    0.0000 C   0  0
   17.6673  -18.8829    0.0000 C   0  0
   18.3811  -19.2965    0.0000 C   0  0
   18.3839  -17.6465    0.0000 C   0  0
   17.6687  -18.0579    0.0000 C   0  0
   19.0976  -18.0602    0.0000 C   0  0
   19.0958  -18.8832    0.0000 C   0  0
   19.8075  -19.2962    0.0000 C   0  0  2  0  0  0
   20.5211  -18.8864    0.0000 N   0  0
   20.5230  -18.0634    0.0000 C   0  0  2  0  0  0
   19.8113  -17.6504    0.0000 C   0  0
   18.3808  -20.1215    0.0000 O   0  0
   17.6661  -20.5337    0.0000 C   0  0
   19.0951  -20.5343    0.0000 C   0  0
   16.9549  -17.6442    0.0000 O   0  0
   16.9563  -16.8192    0.0000 C   0  0
   19.8057  -20.1212    0.0000 C   0  0
   21.2347  -19.3005    0.0000 C   0  0
   21.2384  -17.6525    0.0000 C   0  0
  2  4  2  0
  2  5  1  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
  6 14  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  8 12  1  0
 15 24  1  0
  7  6  2  0
  9 11  1  0
 24 26  1  0
  3 25  1  0
 17 27  1  0
 27 28  1  0
 12 13  1  0
 20 29  1  6
  1  2  1  0
 21 30  1  0
  3  1  2  0
 22 31  1  6
M  END
> <Source_Id>
C12340

> <Synonyms>
Ancistrotectorine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ancistrotectorine

> <Canonical_Smiles>
COc1cc2C[C@H](C)N(C)[C@H](C)c2c(OC)c1c3c(C)cc4cccc(OC)c4c3O

> <MMDid>
9188

> <Molecular_Formula>
C26H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.225309

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   17.3091  -19.7315    0.0000 C   0  0
   17.3091  -18.9039    0.0000 C   0  0
   16.5918  -18.4866    0.0000 C   0  0
   18.0215  -18.4954    0.0000 C   0  0
   18.7353  -18.9090    0.0000 C   0  0
   18.7380  -17.2590    0.0000 C   0  0
   18.0229  -17.6704    0.0000 C   0  0
   19.4518  -17.6727    0.0000 C   0  0
   19.4500  -18.4957    0.0000 C   0  0
   20.1617  -18.9087    0.0000 C   0  0  2  0  0  0
   20.8753  -18.4989    0.0000 N   0  0
   20.8772  -17.6759    0.0000 C   0  0  1  0  0  0
   20.1654  -17.2629    0.0000 C   0  0  2  0  0  0
   18.7350  -19.7340    0.0000 O   0  0
   20.1599  -19.7337    0.0000 C   0  0
   21.5926  -17.2650    0.0000 C   0  0
   20.1673  -16.4379    0.0000 O   0  0
   16.5954  -20.1472    0.0000 C   0  0
   16.5910  -17.6616    0.0000 O   0  0
   15.8842  -19.7341    0.0000 C   0  0
   15.8780  -18.9039    0.0000 C   0  0
   15.1560  -18.4941    0.0000 C   0  0
   14.4401  -18.9145    0.0000 C   0  0
   14.4463  -19.7447    0.0000 C   0  0
   15.1683  -20.1545    0.0000 C   0  0
   15.1499  -17.6692    0.0000 O   0  0
   14.4324  -17.2619    0.0000 C   0  0
   13.7349  -20.1625    0.0000 C   0  0
 12 13  1  0
 13  8  1  0
  5  9  1  0
  5 14  1  0
  8  6  1  0
 10 15  1  6
  6  7  2  0
 12 16  1  1
  7  4  1  0
 13 17  1  1
  2  4  1  0
 18 20  1  0
  3  2  2  0
  3 19  1  0
  1 18  2  0
  1  2  1  0
 21  3  1  0
  4  5  2  0
  8  9  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
  9 10  1  0
 22 26  1  0
 10 11  1  0
 26 27  1  0
 11 12  1  0
 24 28  1  0
M  END
> <Source_Id>
C12341

> <Synonyms>
Dioncophyllinol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dioncophyllinol B

> <Canonical_Smiles>
COc1cc(C)cc2ccc(c(O)c12)c3ccc4[C@@H](O)[C@@H](C)N[C@H](C)c4c3O

> <MMDid>
9189

> <Molecular_Formula>
C23H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.178359

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   11.5384  -13.2444    0.0000 C   0  0
   11.5418  -12.4203    0.0000 C   0  0
   10.8177  -13.6616    0.0000 C   0  0
   10.8315  -12.0065    0.0000 C   0  0
   12.2591  -12.0065    0.0000 C   0  0
   10.1039  -13.2375    0.0000 O   0  0
   10.8280  -11.1789    0.0000 C   0  0
   10.1142  -12.4237    0.0000 C   0  0
   12.2591  -11.1789    0.0000 C   0  0
   11.5418  -10.7616    0.0000 C   0  0
   10.1073  -10.7651    0.0000 C   0  0
    9.3935  -12.0134    0.0000 C   0  0
   11.5453   -9.9375    0.0000 O   0  0
    9.3901  -11.1858    0.0000 C   0  0
   10.1073   -9.9375    0.0000 O   0  0
   12.2455  -13.6622    0.0000 C   0  0
   12.2487  -14.4927    0.0000 C   0  0
   12.2615   -9.5280    0.0000 C   0  0
   11.5424  -14.9037    0.0000 C   0  0
   10.8177  -14.4892    0.0000 C   0  0
   10.0965  -14.9095    0.0000 C   0  0  2  0  0  0
   10.0998  -15.7443    0.0000 N   0  0
   10.8245  -16.1588    0.0000 C   0  0  2  0  0  0
   11.5457  -15.7385    0.0000 C   0  0
    9.3803  -14.4999    0.0000 C   0  0
   10.8278  -16.9838    0.0000 C   0  0
    9.3929   -9.5250    0.0000 C   0  0
    8.6812  -12.4295    0.0000 C   0  0
   12.9613  -13.2520    0.0000 O   0  0
   13.6744  -13.6667    0.0000 C   0  0
    9.3844  -13.6410    0.0000 C   0  0
    9.3870  -16.1597    0.0000 C   0  0
 11 15  1  0
 10  9  2  0
 12 14  1  0
 16  1  2  0
 16 17  1  0
  1  2  1  0
 13 18  1  0
  1  3  1  0
 17 19  2  0
  2  4  1  0
  5  2  2  0
  3 20  2  0
  3  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
  4  7  2  0
 21 25  1  6
  4  8  1  0
 23 26  1  6
  5  9  1  0
 15 27  1  0
  7 10  1  0
  7 11  1  0
 16 29  1  0
  8 12  2  0
 29 30  1  0
 10 13  1  0
  6 31  1  0
 11 14  2  0
 22 32  1  0
 12 28  1  0
M  END
> <Source_Id>
C12342

> <Synonyms>
Ancistrobrevine A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ancistrobrevine A

> <Canonical_Smiles>
COc1cc2C[C@H](C)N(C)[C@H](C)c2c(OC)c1c3ccc(OC)c4c(OC)cc(C)cc34

> <MMDid>
9190

> <Molecular_Formula>
C27H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.240959

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   17.3056  -16.9419    0.0000 C   0  0
   17.3022  -17.7730    0.0000 C   0  0
   18.0263  -16.5350    0.0000 C   0  0
   16.5918  -16.5316    0.0000 C   0  0
   18.0194  -18.1902    0.0000 C   0  0  1  0  0  0
   16.5918  -18.1902    0.0000 C   0  0
   18.7435  -16.9488    0.0000 C   0  0
   18.0297  -15.7040    0.0000 O   0  0
   15.8746  -16.9419    0.0000 C   0  0
   16.5918  -15.7005    0.0000 O   0  0
   18.7401  -17.7764    0.0000 C   0  0  1  0  0  0
   18.0159  -19.0212    0.0000 O   0  0
   15.8746  -17.7730    0.0000 C   0  0
   19.4532  -18.1913    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  2  0
  7 11  1  0
  9 13  1  0
 11 14  1  1
M  END
> <Source_Id>
C12343

> <Synonyms>
Isoshinanolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoshinanolone

> <Canonical_Smiles>
C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O

> <MMDid>
9191

> <Molecular_Formula>
C11H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.078645

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   15.8792  -18.9833    0.0000 C   0  0
   15.8792  -19.8083    0.0000 C   0  0
   16.5954  -20.2208    0.0000 C   0  0
   16.5954  -18.5708    0.0000 C   0  0
   17.3074  -18.9833    0.0000 C   0  0
   17.3038  -19.8083    0.0000 C   0  0
   18.0165  -20.2239    0.0000 C   0  0
   18.7328  -19.8144    0.0000 C   0  0
   18.7363  -18.9894    0.0000 C   0  0
   18.0236  -18.5739    0.0000 C   0  0
   16.5964  -17.7458    0.0000 O   0  0
   18.0271  -17.7489    0.0000 O   0  0
   19.4455  -20.2300    0.0000 C   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 10 12  1  0
  2  3  1  0
  8 13  1  0
M  END
> <Source_Id>
C12344

> <Synonyms>
1,8-Dihydroxy-3-methylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,8-Dihydroxy-3-methylnaphthalene

> <Canonical_Smiles>
Cc1cc(O)c2c(O)cccc2c1

> <MMDid>
9192

> <Molecular_Formula>
C11H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.06808

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   16.2333  -17.7917    0.0000 C   0  0
   16.2333  -18.6167    0.0000 C   0  0
   16.9495  -19.0292    0.0000 C   0  0
   16.9495  -17.3792    0.0000 C   0  0
   17.6615  -17.7917    0.0000 C   0  0
   17.6580  -18.6167    0.0000 C   0  0
   18.3707  -19.0322    0.0000 C   0  0
   19.0869  -18.6228    0.0000 N   0  0
   19.0905  -17.7978    0.0000 C   0  0
   18.3778  -17.3822    0.0000 C   0  0
   15.5191  -17.3788    0.0000 O   0  0
   16.9515  -19.8542    0.0000 O   0  0
   18.3672  -19.8572    0.0000 C   0  0
   19.8067  -17.3883    0.0000 C   0  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
  3 12  1  0
  2  3  1  0
  7 13  1  0
  3  6  2  0
  9 14  1  0
M  END
> <Source_Id>
C12345

> <Synonyms>
1,3-Dimethyl-6,8-isoquinolinediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Dimethyl-6,8-isoquinolinediol

> <Canonical_Smiles>
Cc1cc2cc(O)cc(O)c2c(C)n1

> <MMDid>
9193

> <Molecular_Formula>
C11H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.078979

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    5.7208  -10.1583    0.0000 C   0  0
    5.7208  -10.9833    0.0000 C   0  0
    6.4370  -11.3958    0.0000 C   0  0
    6.4370   -9.7458    0.0000 C   0  0
    7.1490  -10.1583    0.0000 C   0  0
    7.1455  -10.9833    0.0000 C   0  0
    7.8582  -11.3989    0.0000 C   0  0
    8.5744  -10.9894    0.0000 N   0  0
    8.5780  -10.1644    0.0000 C   0  0
    7.8653   -9.7489    0.0000 C   0  0
    6.4390  -12.2208    0.0000 O   0  0
    7.8547  -12.2239    0.0000 C   0  0
    9.2942   -9.7550    0.0000 C   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  1  2  2  0
  7 12  1  0
  2  3  1  0
  9 13  1  0
M  END
> <Source_Id>
C12346

> <Synonyms>
1,3-Dimethyl-8-isoquinolinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Dimethyl-8-isoquinolinol

> <Canonical_Smiles>
Cc1cc2cccc(O)c2c(C)n1

> <MMDid>
9194

> <Molecular_Formula>
C11H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.084064

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    4.5190  -26.0003    0.0000 O   0  0
    3.7569  -26.2486    0.0000 C   0  0  2  0  0  0
    3.0810  -25.7451    0.0000 O   0  0
    3.4983  -26.9934    0.0000 C   0  0
    2.4259  -26.2141    0.0000 C   0  0  1  0  0  0
    2.6810  -26.9934    0.0000 C   0  0  1  0  0  0
    1.6431  -25.9589    0.0000 C   0  0
    2.4155  -27.7727    0.0000 O   0  0
    1.0259  -26.5141    0.0000 O   0  0
    0.1983  -26.5141    0.0000 P   0  0
   -0.6259  -26.5141    0.0000 O   0  0
    0.1948  -27.3383    0.0000 O   0  0
    0.1948  -25.6900    0.0000 O   0  0
   -1.4500  -26.5107    0.0000 P   0  0
   -2.2741  -26.5107    0.0000 O   0  0
   -1.4534  -27.3348    0.0000 O   0  0
   -1.4534  -25.6865    0.0000 O   0  0
   -3.1017  -26.5072    0.0000 P   0  0
   -3.1052  -27.3314    0.0000 O   0  0
   -3.9259  -26.5003    0.0000 O   0  0
   -3.1052  -25.6796    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  1
  6  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  5  6  1  0
M  END
> <Source_Id>
C12347

> <Synonyms>
Deoxyribose triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxyribose triphosphate

> <Canonical_Smiles>
O[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1

> <MMDid>
9195

> <Molecular_Formula>
C5H13O13P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.956906

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    0.9443   -7.5762    0.0000 C   0  0
   -1.7167   -7.8833    0.0000 C   0  0
   -1.1833   -7.5750    0.0000 C   0  0
   -0.6542   -7.8833    0.0000 C   0  0
   -0.1208   -7.5792    0.0000 C   0  0
    0.4125   -7.8875    0.0000 C   0  0
   -1.7185   -8.5875    0.0000 C   0  0
    1.4750   -7.8917    0.0000 C   0  0
    2.0125   -7.5792    0.0000 C   0  0
    2.5417   -7.8917    0.0000 C   0  0
    2.5423   -8.3333    0.0000 O   0  0
   -1.1875   -8.9000    0.0000 C   0  0
   -0.6583   -8.5917    0.0000 C   0  0
   -0.1250   -8.9042    0.0000 C   0  0
    0.4083   -8.5958    0.0000 C   0  0
    0.9417   -8.9083    0.0000 C   0  0
    1.4708   -8.6000    0.0000 C   0  0
    2.0083   -8.9125    0.0000 C   0  0
    2.5417   -8.6000    0.0000 C   0  0
   -1.1917   -9.5167    0.0000 O   0  0
   -0.1292   -9.5208    0.0000 O   0  0
    0.9375   -9.5250    0.0000 O   0  0
    2.0042   -9.5250    0.0000 O   0  0
   -2.2542   -7.5750    0.0000 O   0  0
    3.0708   -7.5833    0.0000 C   0  0
    3.6042   -7.8917    0.0000 C   0  0
    4.1375   -7.5875    0.0000 O   0  0
    3.6000   -8.3500    0.0000 O   0  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  1  0
  4  5  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
 18 19  1  0
  9 10  2  0
 12 20  1  0
  5  6  1  0
 14 21  2  0
 10 11  1  0
 16 22  1  0
  6  1  1  0
 18 23  2  0
  7 12  1  0
  2 24  1  0
  3  4  2  0
 10 25  1  0
 12 13  2  0
 25 26  1  0
  2  7  2  0
 26 27  1  0
 13 14  1  0
 26 28  2  0
  4 13  1  0
  6 15  2  0
  8 17  1  0
M  END
> <Source_Id>
C12366

> <Synonyms>
Tetracenomycin F2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin F2

> <Canonical_Smiles>
CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(/O)\CC(=O)O

> <MMDid>
9196

> <Molecular_Formula>
C20H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.08452

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   12.3693    0.9155    0.0000 C   0  0
    9.7792    0.6167    0.0000 C   0  0
   10.2958    0.9167    0.0000 C   0  0
   10.8167    0.6167    0.0000 C   0  0
   11.3333    0.9125    0.0000 C   0  0
   11.8542    0.6125    0.0000 C   0  0
    9.7774   -0.0708    0.0000 C   0  0
   12.8875    0.6083    0.0000 C   0  0
   13.4083    0.9125    0.0000 C   0  0
   13.9250    0.6083    0.0000 C   0  0
   10.2917   -0.3708    0.0000 C   0  0
   10.8125   -0.0750    0.0000 C   0  0
   11.3292   -0.3750    0.0000 C   0  0
   11.8500   -0.0792    0.0000 C   0  0
   12.3667   -0.3792    0.0000 C   0  0
   12.8833   -0.0833    0.0000 C   0  0
   13.4042   -0.3833    0.0000 C   0  0
   13.9250   -0.0833    0.0000 C   0  0
   10.2875   -0.9708    0.0000 O   0  0
   11.3250   -0.9750    0.0000 O   0  0
   12.3625   -0.9792    0.0000 O   0  0
   13.4000   -0.9792    0.0000 C   0  0
    9.2542    0.9167    0.0000 O   0  0
   14.4436   -0.3802    0.0000 C   0  0
   14.9609   -0.0812    0.0000 O   0  0
   14.4448   -0.9802    0.0000 O   0  0
   14.4417    0.9083    0.0000 O   0  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
 10 27  1  0
M  END
> <Source_Id>
C12367

> <Synonyms>
Tetracenomycin F1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin F1

> <Canonical_Smiles>
Cc1c(C(=O)O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12

> <MMDid>
9197

> <Molecular_Formula>
C20H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.073955

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   21.1610    0.7321    0.0000 C   0  0
   18.5708    0.4333    0.0000 C   0  0
   19.0875    0.7333    0.0000 C   0  0
   19.6083    0.4333    0.0000 C   0  0
   20.1250    0.7292    0.0000 C   0  0
   20.6458    0.4333    0.0000 C   0  0
   18.5690   -0.2500    0.0000 C   0  0
   21.6792    0.4292    0.0000 C   0  0
   22.2000    0.7292    0.0000 C   0  0
   22.7167    0.4292    0.0000 C   0  0
   19.0833   -0.5542    0.0000 C   0  0
   19.6042   -0.2542    0.0000 C   0  0
   20.1208   -0.5583    0.0000 C   0  0
   20.6417   -0.2583    0.0000 C   0  0
   21.1583   -0.5625    0.0000 C   0  0
   21.6750   -0.2625    0.0000 C   0  0
   22.1958   -0.5667    0.0000 C   0  0
   22.7167   -0.2625    0.0000 C   0  0
   19.0792   -1.1542    0.0000 O   0  0
   20.1167   -1.1583    0.0000 O   0  0
   21.1542   -1.1625    0.0000 O   0  0
   22.1917   -1.1625    0.0000 C   0  0
   18.0458    0.7333    0.0000 O   0  0
   23.2352   -0.5635    0.0000 C   0  0
   23.7525   -0.2604    0.0000 O   0  0
   23.2364   -1.1635    0.0000 O   0  0
   20.1208    1.3292    0.0000 O   0  0
   23.2333    0.7250    0.0000 O   0  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
M  END
> <Source_Id>
C12368

> <Synonyms>
Tetracenomycin D3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin D3

> <Canonical_Smiles>
Cc1c(C(=O)O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12

> <MMDid>
9198

> <Molecular_Formula>
C20H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.05322

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   30.5985    0.8530    0.0000 C   0  0
   28.0083    0.5542    0.0000 C   0  0
   28.5292    0.8542    0.0000 C   0  0
   29.0458    0.5542    0.0000 C   0  0
   29.5667    0.8500    0.0000 C   0  0
   30.0833    0.5542    0.0000 C   0  0
   28.0065   -0.1292    0.0000 C   0  0
   31.1167    0.5500    0.0000 C   0  0
   31.6375    0.8500    0.0000 C   0  0
   32.1542    0.5500    0.0000 C   0  0
   28.5250   -0.4333    0.0000 C   0  0
   29.0417   -0.1333    0.0000 C   0  0
   29.5625   -0.4375    0.0000 C   0  0
   30.0792   -0.1375    0.0000 C   0  0
   30.5958   -0.4417    0.0000 C   0  0
   31.1125   -0.1417    0.0000 C   0  0
   31.6333   -0.4458    0.0000 C   0  0
   32.1542   -0.1417    0.0000 C   0  0
   28.5208   -1.0333    0.0000 O   0  0
   29.5583   -1.0375    0.0000 O   0  0
   30.5917   -1.0417    0.0000 O   0  0
   31.6292   -1.0417    0.0000 C   0  0
   27.4875    0.8542    0.0000 O   0  0
   32.6727   -0.4427    0.0000 C   0  0
   33.1942   -0.1396    0.0000 O   0  0
   32.6739   -1.0427    0.0000 O   0  0
   29.5625    1.4500    0.0000 O   0  0
   32.6708    0.8458    0.0000 O   0  0
   26.9670    0.5534    0.0000 C   0  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 23 29  1  0
M  END
> <Source_Id>
C12369

> <Synonyms>
Tetracenomycin B3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin B3

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(=O)O)c(O)cc4cc3C(=O)c2c1

> <MMDid>
9199

> <Molecular_Formula>
C21H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.06887

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
    1.9860   -4.7970    0.0000 C   0  0
   -0.6042   -5.0958    0.0000 C   0  0
   -0.0833   -4.7958    0.0000 C   0  0
    0.4333   -5.0958    0.0000 C   0  0
    0.9542   -4.8000    0.0000 C   0  0
    1.4708   -5.0958    0.0000 C   0  0
   -0.6060   -5.7792    0.0000 C   0  0
    2.5042   -5.1000    0.0000 C   0  0
    3.0250   -4.8000    0.0000 C   0  0
    3.5417   -5.1000    0.0000 C   0  0
   -0.0875   -6.0833    0.0000 C   0  0
    0.4292   -5.7833    0.0000 C   0  0
    0.9500   -6.0875    0.0000 C   0  0
    1.4667   -5.7875    0.0000 C   0  0
    1.9833   -6.0917    0.0000 C   0  0
    2.5000   -5.7917    0.0000 C   0  0
    3.0208   -6.0958    0.0000 C   0  0
    3.5417   -5.7917    0.0000 C   0  0
   -0.0917   -6.6833    0.0000 O   0  0
    0.9458   -6.6875    0.0000 O   0  0
    1.9792   -6.6917    0.0000 O   0  0
    3.0167   -6.6917    0.0000 C   0  0
   -1.1250   -4.7958    0.0000 O   0  0
    4.0602   -6.0927    0.0000 C   0  0
    4.5817   -5.7896    0.0000 O   0  0
    4.0614   -6.6927    0.0000 O   0  0
    0.9500   -4.2000    0.0000 O   0  0
    4.0583   -4.8042    0.0000 O   0  0
   -1.6455   -5.0966    0.0000 C   0  0
    4.0542   -4.2083    0.0000 C   0  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 23 29  1  0
 14 15  1  0
 28 30  1  0
M  END
> <Source_Id>
C12370

> <Synonyms>
Tetracenomycin E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin E

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(=O)O)c(OC)cc4cc3C(=O)c2c1

> <MMDid>
9200

> <Molecular_Formula>
C22H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.08452

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   11.8568   -4.8262    0.0000 C   0  0
    9.2500   -5.1208    0.0000 C   0  0
    9.7708   -4.8250    0.0000 C   0  0
   10.2917   -5.1208    0.0000 C   0  0
   10.8167   -4.8292    0.0000 C   0  0
   11.3375   -5.1250    0.0000 C   0  0
    9.2482   -5.8125    0.0000 C   0  0
   12.3792   -5.1292    0.0000 C   0  0
   12.9042   -4.8292    0.0000 C   0  0
   13.4208   -5.1292    0.0000 C   0  0
    9.7667   -6.1167    0.0000 C   0  0
   10.2875   -5.8167    0.0000 C   0  0
   10.8125   -6.1208    0.0000 C   0  0
   11.3333   -5.8208    0.0000 C   0  0
   11.8542   -6.1250    0.0000 C   0  0
   12.3750   -5.8250    0.0000 C   0  0
   12.9000   -6.1292    0.0000 C   0  0
   13.4208   -5.8250    0.0000 C   0  0
    9.7625   -6.7208    0.0000 O   0  0
   10.8083   -6.7250    0.0000 O   0  0
   11.8542   -6.7292    0.0000 O   0  0
   12.8958   -6.7292    0.0000 C   0  0
    8.7250   -4.8250    0.0000 O   0  0
   13.9436   -6.1260    0.0000 C   0  0
   14.4692   -5.8229    0.0000 O   0  0
   13.9448   -6.7302    0.0000 O   0  0
   10.8125   -4.2250    0.0000 O   0  0
   13.9417   -4.8333    0.0000 O   0  0
    8.2004   -5.1257    0.0000 C   0  0
   14.9946   -6.1266    0.0000 C   0  0
   13.9375   -4.2333    0.0000 C   0  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 23 29  1  0
 14 15  1  0
 25 30  1  0
  1  8  2  0
 28 31  1  0
M  END
> <Source_Id>
C12371

> <Synonyms>
Tetracenomycin A2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin A2

> <Canonical_Smiles>
COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1OC

> <MMDid>
9201

> <Molecular_Formula>
C23H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.10017

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   11.4985   -4.1804    0.0000 C   0  0
    8.9083   -4.4750    0.0000 C   0  0
    9.4292   -4.1792    0.0000 C   0  0
    9.9458   -4.4750    0.0000 C   0  0
   10.4625   -4.1833    0.0000 C   0  0
   10.9833   -4.4792    0.0000 C   0  0
    8.9065   -5.1625    0.0000 C   0  0
   12.0167   -4.4833    0.0000 C   0  0
   12.5375   -4.1833    0.0000 C   0  0
   13.0542   -4.4833    0.0000 C   0  0
    9.4250   -5.4667    0.0000 C   0  0
    9.9417   -5.1667    0.0000 C   0  0
   10.4625   -5.4708    0.0000 C   0  0
   10.9792   -5.1708    0.0000 C   0  0
   11.4958   -5.4750    0.0000 C   0  0
   12.0125   -5.1750    0.0000 C   0  0
    9.4208   -6.0667    0.0000 O   0  0
   10.4583   -6.0708    0.0000 O   0  0
   11.4917   -6.0750    0.0000 O   0  0
    8.3875   -4.1792    0.0000 O   0  0
   13.5708   -4.1875    0.0000 O   0  0
   10.4643   -3.5833    0.0000 O   0  0
   12.5298   -5.4783    0.0000 C   0  0
   13.0525   -5.1773    0.0000 C   0  0
   12.2292   -6.0000    0.0000 C   0  0
   12.8292   -6.0000    0.0000 O   0  0
  2  7  2  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 11 17  1  0
  8  9  1  0
 13 18  2  0
 15 19  1  0
  9 10  1  0
  2 20  1  0
  5  6  1  0
 10 21  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
  7 11  1  0
  5 22  2  0
 10 24  1  0
  6  1  1  0
 16 23  1  0
 11 12  2  0
 23 24  1  0
  3  4  2  0
 23 25  1  0
 12 13  1  0
 23 26  1  0
M  END
> <Source_Id>
C12372

> <Synonyms>
Tetracenomycin M

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin M

> <Canonical_Smiles>
CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12

> <MMDid>
9202

> <Molecular_Formula>
C19H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.089605

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   11.9652   -8.5012    0.0000 C   0  0
    9.3750   -8.8000    0.0000 C   0  0
    9.8958   -8.5000    0.0000 C   0  0
   10.4125   -8.8000    0.0000 C   0  0
   10.9333   -8.5042    0.0000 C   0  0
   11.4500   -8.8042    0.0000 C   0  0
    9.3732   -9.4833    0.0000 C   0  0
   12.4833   -8.8083    0.0000 C   0  0
   13.0042   -8.5042    0.0000 C   0  0
   13.5208   -8.8083    0.0000 C   0  0
    9.8917   -9.7875    0.0000 C   0  0
   10.4083   -9.4875    0.0000 C   0  0
   10.9292   -9.7917    0.0000 C   0  0
   11.4458   -9.4917    0.0000 C   0  0
   11.9625   -9.7958    0.0000 C   0  0
   12.4792   -9.4958    0.0000 C   0  0
   13.0000   -9.8000    0.0000 C   0  0
   13.5208   -9.4958    0.0000 C   0  0
    9.8875  -10.3875    0.0000 O   0  0
   10.9250  -10.3917    0.0000 O   0  0
   11.9583  -10.3958    0.0000 O   0  0
   12.9958  -10.3958    0.0000 C   0  0
    8.8542   -8.5000    0.0000 O   0  0
   14.0394   -9.7969    0.0000 C   0  0
   14.5609   -9.4937    0.0000 O   0  0
   14.0406  -10.3969    0.0000 O   0  0
   14.0375   -8.5083    0.0000 O   0  0
   15.0922   -9.7984    0.0000 C   0  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
 10 27  1  0
 13 14  1  0
 25 28  1  0
M  END
> <Source_Id>
C12373

> <Synonyms>
Tetracenomycin F1 methylester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin F1 methylester

> <Canonical_Smiles>
COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C

> <MMDid>
9203

> <Molecular_Formula>
C21H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.089605

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   11.8568  -11.8012    0.0000 C   0  0
    9.2667  -12.1000    0.0000 C   0  0
    9.7875  -11.8000    0.0000 C   0  0
   10.3042  -12.1000    0.0000 C   0  0
   10.8208  -11.8042    0.0000 C   0  0
   11.3417  -12.1042    0.0000 C   0  0
    9.2649  -12.7875    0.0000 C   0  0
   12.3750  -12.1083    0.0000 C   0  0
   12.8958  -11.8042    0.0000 C   0  0
   13.4125  -12.1083    0.0000 C   0  0
    9.7833  -13.0875    0.0000 C   0  0
   10.3000  -12.7917    0.0000 C   0  0
   10.8208  -13.0917    0.0000 C   0  0
   11.3375  -12.7917    0.0000 C   0  0
   11.8542  -13.0958    0.0000 C   0  0
   12.3708  -12.7958    0.0000 C   0  0
   12.8917  -13.1000    0.0000 C   0  0
   13.4125  -12.7958    0.0000 C   0  0
    9.7792  -13.6875    0.0000 O   0  0
   10.8167  -13.6917    0.0000 O   0  0
   11.8500  -13.6958    0.0000 O   0  0
   12.8875  -13.6958    0.0000 C   0  0
    8.7458  -11.8000    0.0000 O   0  0
   13.9292  -11.8083    0.0000 O   0  0
  3  4  2  0
 12 13  1  0
  2  7  2  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 10 24  1  0
M  END
> <Source_Id>
C12374

> <Synonyms>
Decarboxytetracenomycin F1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decarboxytetracenomycin F1

> <Canonical_Smiles>
Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12

> <MMDid>
9204

> <Molecular_Formula>
C19H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.084125

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   11.9902  -16.6345    0.0000 C   0  0
    9.4000  -16.9292    0.0000 C   0  0
    9.9167  -16.6333    0.0000 C   0  0
   10.4375  -16.9292    0.0000 C   0  0
   10.9542  -16.6375    0.0000 C   0  0
   11.4750  -16.9333    0.0000 C   0  0
    9.3982  -17.6167    0.0000 C   0  0
   12.5083  -16.9375    0.0000 C   0  0
   13.0292  -16.6375    0.0000 C   0  0
   13.5458  -16.9375    0.0000 C   0  0
    9.9125  -17.9167    0.0000 C   0  0
   10.4333  -17.6208    0.0000 C   0  0
   10.9500  -17.9208    0.0000 C   0  0
   11.4708  -17.6250    0.0000 C   0  0
   11.9875  -17.9250    0.0000 C   0  0
   12.5042  -17.6292    0.0000 C   0  0
   13.0250  -17.9292    0.0000 C   0  0
   13.5458  -17.6292    0.0000 C   0  0
    9.9083  -18.5167    0.0000 O   0  0
   10.9458  -18.5208    0.0000 O   0  0
   11.9833  -18.5250    0.0000 O   0  0
   13.0208  -18.5250    0.0000 C   0  0
    8.8750  -16.6333    0.0000 O   0  0
   14.0644  -17.9260    0.0000 C   0  0
   14.5859  -17.6271    0.0000 O   0  0
   14.0656  -18.5260    0.0000 O   0  0
   10.9500  -16.0375    0.0000 O   0  0
   14.0625  -16.6417    0.0000 O   0  0
   15.1055  -17.9292    0.0000 C   0  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 25 29  1  0
M  END
> <Source_Id>
C12375

> <Synonyms>
Tetracenomycin D3 methylester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin D3 methylester

> <Canonical_Smiles>
COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc2cc1O

> <MMDid>
9205

> <Molecular_Formula>
C21H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.06887

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   11.8902  -20.8345    0.0000 C   0  0
    9.3000  -21.1292    0.0000 C   0  0
    9.8208  -20.8333    0.0000 C   0  0
   10.3375  -21.1292    0.0000 C   0  0
   10.8542  -20.8375    0.0000 C   0  0
   11.3750  -21.1333    0.0000 C   0  0
    9.2982  -21.8167    0.0000 C   0  0
   12.4083  -21.1375    0.0000 C   0  0
   12.9292  -20.8375    0.0000 C   0  0
   13.4458  -21.1375    0.0000 C   0  0
    9.8167  -22.1208    0.0000 C   0  0
   10.3333  -21.8208    0.0000 C   0  0
   10.8542  -22.1250    0.0000 C   0  0
   11.3708  -21.8250    0.0000 C   0  0
   11.8875  -22.1292    0.0000 C   0  0
   12.4042  -21.8292    0.0000 C   0  0
   12.9250  -22.1333    0.0000 C   0  0
   13.4458  -21.8292    0.0000 C   0  0
    9.8125  -22.7208    0.0000 O   0  0
   10.8500  -22.7250    0.0000 O   0  0
   11.8833  -22.7292    0.0000 O   0  0
   12.9208  -22.7292    0.0000 C   0  0
    8.7792  -20.8333    0.0000 O   0  0
   10.8542  -20.2375    0.0000 O   0  0
   13.9625  -20.8417    0.0000 O   0  0
 12 13  1  0
  2  7  2  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
  5 24  2  0
  3  4  2  0
 10 25  1  0
M  END
> <Source_Id>
C12376

> <Synonyms>
Tetracenomycin D1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin D1

> <Canonical_Smiles>
Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12

> <MMDid>
9206

> <Molecular_Formula>
C19H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.06339

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   12.5277  -25.1804    0.0000 C   0  0
    9.9333  -25.4750    0.0000 C   0  0
   10.4542  -25.1792    0.0000 C   0  0
   10.9708  -25.4750    0.0000 C   0  0
   11.4917  -25.1833    0.0000 C   0  0
   12.0083  -25.4792    0.0000 C   0  0
    9.9315  -26.1625    0.0000 C   0  0
   13.0417  -25.4833    0.0000 C   0  0
   13.5667  -25.1833    0.0000 C   0  0
   14.0792  -25.4833    0.0000 C   0  0
   10.4500  -26.4667    0.0000 C   0  0
   10.9667  -26.1667    0.0000 C   0  0
   11.4875  -26.4708    0.0000 C   0  0
   12.0042  -26.1708    0.0000 C   0  0
   12.5250  -26.4750    0.0000 C   0  0
   13.0375  -26.1750    0.0000 C   0  0
   13.5625  -26.4792    0.0000 C   0  0
   14.0792  -26.1750    0.0000 C   0  0
   10.4458  -27.0667    0.0000 O   0  0
   11.4833  -27.0708    0.0000 O   0  0
   12.5208  -27.0750    0.0000 O   0  0
   13.5583  -27.0750    0.0000 C   0  0
    9.4125  -25.1792    0.0000 O   0  0
   11.4875  -24.5833    0.0000 O   0  0
   14.6000  -25.1875    0.0000 O   0  0
    8.8920  -25.4799    0.0000 C   0  0
  2  7  2  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
  5 24  2  0
  3  4  2  0
 10 25  1  0
 12 13  1  0
 23 26  1  0
M  END
> <Source_Id>
C12377

> <Synonyms>
Tetracenomycin B1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin B1

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1

> <MMDid>
9207

> <Molecular_Formula>
C20H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.07904

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   11.1735  -30.6720    0.0000 C   0  0
    8.5833  -30.9667    0.0000 C   0  0
    9.1042  -30.6708    0.0000 C   0  0
    9.6208  -30.9667    0.0000 C   0  0
   10.1417  -30.6750    0.0000 C   0  0
   10.6583  -30.9708    0.0000 C   0  0
    8.5815  -31.6542    0.0000 C   0  0
   11.6917  -30.9750    0.0000 C   0  0
   12.2125  -30.6750    0.0000 C   0  0
   12.7292  -30.9750    0.0000 C   0  0
    9.1000  -31.9542    0.0000 C   0  0
    9.6167  -31.6583    0.0000 C   0  0
   10.1375  -31.9583    0.0000 C   0  0
   10.6542  -31.6625    0.0000 C   0  0
   11.1708  -31.9625    0.0000 C   0  0
   11.6875  -31.6667    0.0000 C   0  0
   12.2083  -31.9667    0.0000 C   0  0
   12.7292  -31.6667    0.0000 C   0  0
    9.0958  -32.5542    0.0000 O   0  0
   10.1333  -32.5583    0.0000 O   0  0
   11.1708  -32.5625    0.0000 O   0  0
   12.2042  -32.5625    0.0000 C   0  0
    8.0625  -30.6708    0.0000 O   0  0
   13.2477  -31.9635    0.0000 C   0  0
   13.7692  -31.6646    0.0000 O   0  0
   13.2489  -32.5635    0.0000 O   0  0
   10.1375  -30.0750    0.0000 O   0  0
   13.2458  -30.6792    0.0000 O   0  0
    7.5420  -30.9716    0.0000 C   0  0
   14.2987  -31.9724    0.0000 C   0  0
  1  8  2  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  2  0
 18 24  1  0
  3  4  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 23 29  1  0
 14 15  1  0
 25 30  1  0
M  END
> <Source_Id>
C12378

> <Synonyms>
Tetracenomycin B2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin B2

> <Canonical_Smiles>
COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1O

> <MMDid>
9208

> <Molecular_Formula>
C22H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.08452

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   11.4443  -35.2929    0.0000 C   0  0
    8.8375  -35.5917    0.0000 C   0  0
    9.3583  -35.2917    0.0000 C   0  0
    9.8792  -35.5917    0.0000 C   0  0  2  0  0  0
   10.4042  -35.2958    0.0000 C   0  0
   10.9250  -35.5958    0.0000 C   0  0
    8.8357  -36.2833    0.0000 C   0  0
   11.9667  -35.6000    0.0000 C   0  0
   12.4917  -35.2958    0.0000 C   0  0
   13.0083  -35.6000    0.0000 C   0  0
    9.3542  -36.5875    0.0000 C   0  0
    9.8750  -36.2875    0.0000 C   0  0  1  0  0  0
   10.4000  -36.5917    0.0000 C   0  0
   10.9208  -36.2917    0.0000 C   0  0
   11.4417  -36.5958    0.0000 C   0  0
   11.9625  -36.2958    0.0000 C   0  0
   12.4875  -36.6000    0.0000 C   0  0
   13.0083  -36.2958    0.0000 C   0  0
    9.3500  -37.1917    0.0000 O   0  0
   10.3958  -37.1958    0.0000 O   0  0
   11.4375  -37.2000    0.0000 O   0  0
   12.4833  -37.2000    0.0000 C   0  0
    8.3125  -35.2917    0.0000 O   0  0
   13.5311  -36.5969    0.0000 C   0  0
   14.0567  -36.2937    0.0000 O   0  0
   13.5323  -37.2010    0.0000 O   0  0
   10.4000  -34.6917    0.0000 O   0  0
   13.5292  -35.3000    0.0000 O   0  0
    7.7879  -35.5966    0.0000 C   0  0
    9.3542  -34.6875    0.0000 O   0  0
    9.8750  -34.9875    0.0000 O   0  0
    9.8708  -36.8917    0.0000 O   0  0
   14.5870  -36.6002    0.0000 C   0  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 11 19  1  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  1  0
 18 24  1  0
  3  4  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 23 29  1  0
 14 15  1  0
  3 30  2  0
  1  8  2  0
  4 31  1  1
 15 16  2  0
 12 32  1  1
  4  5  1  0
 25 33  1  0
M  END
> <Source_Id>
C12379

> <Synonyms>
8-Demethyltetracenomycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Demethyltetracenomycin C

> <Canonical_Smiles>
COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(O)C=C(OC)C(=O)[C@]4(O)C(=O)c3cc2cc1O

> <MMDid>
9209

> <Molecular_Formula>
C22H18O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.084915

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
   10.5943  -42.4137    0.0000 C   0  0
    7.9875  -42.7125    0.0000 C   0  0
    8.5083  -42.4125    0.0000 C   0  0
    9.0292  -42.7125    0.0000 C   0  0  2  0  0  0
    9.5542  -42.4167    0.0000 C   0  0
   10.0750  -42.7167    0.0000 C   0  0
    7.9857  -43.4042    0.0000 C   0  0
   11.1167  -42.7208    0.0000 C   0  0
   11.6417  -42.4167    0.0000 C   0  0
   12.1583  -42.7208    0.0000 C   0  0
    8.5042  -43.7083    0.0000 C   0  0
    9.0250  -43.4083    0.0000 C   0  0  1  0  0  0
    9.5500  -43.7125    0.0000 C   0  0
   10.0708  -43.4125    0.0000 C   0  0
   10.5917  -43.7167    0.0000 C   0  0
   11.1125  -43.4167    0.0000 C   0  0
   11.6375  -43.7208    0.0000 C   0  0
   12.1583  -43.4167    0.0000 C   0  0
    8.5000  -44.3125    0.0000 O   0  0
    9.5458  -44.3167    0.0000 O   0  0
   10.5875  -44.3208    0.0000 O   0  0
   11.6333  -44.3208    0.0000 C   0  0
    7.4625  -42.4125    0.0000 O   0  0
   12.6811  -43.7177    0.0000 C   0  0
   13.2067  -43.4146    0.0000 O   0  0
   12.6823  -44.3219    0.0000 O   0  0
    9.5500  -41.8125    0.0000 O   0  0
   12.6792  -42.4208    0.0000 O   0  0
    6.9379  -42.7174    0.0000 C   0  0
   13.2049  -42.7239    0.0000 C   0  0
    8.5083  -41.8083    0.0000 O   0  0
    9.0208  -44.0125    0.0000 O   0  0
    9.0250  -42.1083    0.0000 O   0  0
    9.0167  -44.6167    0.0000 C   0  0
   13.7370  -43.7211    0.0000 C   0  0
 17 18  2  0
 11 19  2  0
  9 10  2  0
 13 20  2  0
  5  6  1  0
 15 21  1  0
  7 11  1  0
 17 22  1  0
  6  1  1  0
  2 23  1  0
  4 12  1  0
  6 14  2  0
  8 16  1  0
 10 18  1  0
 11 12  1  0
 18 24  1  0
  3  4  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  7  2  0
  5 27  2  0
 13 14  1  0
 10 28  1  0
  2  3  1  0
 23 29  1  0
 14 15  1  0
 28 30  1  0
  1  8  2  0
  3 31  2  0
 15 16  2  0
 12 32  1  1
  4  5  1  0
  4 33  1  1
 16 17  1  0
 32 34  1  0
  8  9  1  0
 25 35  1  0
M  END
> <Source_Id>
C12380

> <Synonyms>
Tetracenomycin X

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracenomycin X

> <Canonical_Smiles>
COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)C(=O)[C@]4(O)C(=O)c3cc2cc1OC

> <MMDid>
9210

> <Molecular_Formula>
C24H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.100565

$$$$

  SciTegic01210910582D

 47 51  0  0  1  0            999 V2000
   22.3750  -13.9833    0.0000 C   0  0  2  0  0  0
   22.3750  -13.3792    0.0000 C   0  0  2  0  0  0
   22.9037  -13.0750    0.0000 C   0  0  2  0  0  0
   23.4240  -13.3792    0.0000 C   0  0  1  0  0  0
   23.4240  -13.9833    0.0000 C   0  0  2  0  0  0
   22.9037  -14.2833    0.0000 O   0  0
   21.8500  -14.2875    0.0000 O   0  0
   21.8527  -13.0773    0.0000 O   0  0
   22.9047  -12.4708    0.0000 O   0  0
   23.9468  -13.0782    0.0000 O   0  0
   23.9459  -14.2858    0.0000 C   0  0
   21.3308  -13.3797    0.0000 C   0  0
   23.4274  -12.1697    0.0000 C   0  0
   23.9482  -12.4741    0.0000 C   0  0
   19.7652  -14.2804    0.0000 C   0  0
   17.1542  -14.5792    0.0000 C   0  0
   17.6792  -14.2792    0.0000 C   0  0  2  0  0  0
   18.2000  -14.5792    0.0000 C   0  0  2  0  0  0
   18.7208  -14.2833    0.0000 C   0  0
   19.2458  -14.5833    0.0000 C   0  0
   17.1524  -15.2708    0.0000 C   0  0
   20.2833  -14.5875    0.0000 C   0  0
   20.8083  -14.2833    0.0000 C   0  0
   21.3292  -14.5875    0.0000 C   0  0
   17.6750  -15.5750    0.0000 C   0  0
   18.1958  -15.2750    0.0000 C   0  0  1  0  0  0
   18.7167  -15.5792    0.0000 C   0  0
   19.2417  -15.2792    0.0000 C   0  0
   19.7625  -15.5833    0.0000 C   0  0
   20.2792  -15.2833    0.0000 C   0  0
   20.8042  -15.5875    0.0000 C   0  0
   21.3292  -15.2833    0.0000 C   0  0
   17.6708  -16.1792    0.0000 O   0  0
   18.7125  -16.1833    0.0000 O   0  0
   19.7583  -16.1875    0.0000 O   0  0
   20.8000  -16.1875    0.0000 C   0  0
   16.6292  -14.2792    0.0000 O   0  0
   21.8519  -15.5844    0.0000 C   0  0
   22.3734  -15.2812    0.0000 O   0  0
   21.8531  -16.1885    0.0000 O   0  0
   16.1087  -14.5841    0.0000 C   0  0
   17.6750  -13.6750    0.0000 O   0  0
   18.1917  -15.8792    0.0000 O   0  0
   18.1958  -13.9750    0.0000 O   0  0
   18.1875  -16.4833    0.0000 C   0  0
   18.7167  -13.6792    0.0000 O   0  0
   22.3758  -16.4896    0.0000 C   0  0
 23 24  2  0
  8 12  1  0
 21 25  1  0
  6  1  1  0
 25 26  1  0
  9 13  1  0
 26 27  1  0
 27 28  1  0
 10 14  1  0
 28 29  1  0
  1  7  1  6
 29 30  2  0
  1  2  1  0
 30 31  1  0
  2  8  1  1
 31 32  2  0
 16 17  1  0
 25 33  2  0
  2  3  1  0
 27 34  2  0
 17 18  1  0
 29 35  1  0
  3  9  1  1
 31 36  1  0
 18 19  1  0
 16 37  1  0
 18 26  1  0
 20 28  2  0
 22 30  1  0
 24 32  1  0
  3  4  1  0
 32 38  1  0
 19 20  1  0
 38 39  2  0
 20 15  1  0
 38 40  1  0
 24  7  1  0
  4 10  1  6
 37 41  1  0
 16 21  2  0
 17 42  1  1
  4  5  1  0
 26 43  1  1
 15 22  2  0
 18 44  1  1
  5 11  1  1
 43 45  1  0
 22 23  1  0
 19 46  2  0
  5  6  1  0
 40 47  1  0
M  END
> <Source_Id>
C12381

> <Synonyms>
Elloramycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Elloramycin A

> <Canonical_Smiles>
CO[C@@H]1[C@@H](C)O[C@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)OC)[C@@H](OC)[C@H]1OC

> <MMDid>
9211

> <Molecular_Formula>
C32H36O15

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.205425

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   33.0235   -2.7387    0.0000 O   0  0
   30.9443   -2.7387    0.0000 C   0  0
   28.3458   -3.0292    0.0000 C   0  0
   28.8667   -2.7333    0.0000 C   0  0
   29.3875   -3.0333    0.0000 C   0  0
   29.9042   -2.7375    0.0000 C   0  0
   30.4250   -3.0333    0.0000 C   0  0
   28.3482   -3.7208    0.0000 C   0  0
   31.4667   -3.0375    0.0000 C   0  0  1  0  0  0
   31.9875   -2.7417    0.0000 C   0  0  1  0  0  0
   32.5042   -3.0375    0.0000 C   0  0
   28.8667   -4.0250    0.0000 C   0  0
   29.3833   -3.7250    0.0000 C   0  0
   29.9000   -4.0292    0.0000 C   0  0
   30.4208   -3.7292    0.0000 C   0  0
   30.9417   -4.0292    0.0000 C   0  0
   31.4625   -3.7333    0.0000 C   0  0  2  0  0  0
   31.9833   -4.0333    0.0000 C   0  0
   32.5000   -3.7333    0.0000 C   0  0
   33.0208   -4.0375    0.0000 C   0  0
   33.5417   -3.7375    0.0000 C   0  0
   28.8625   -4.6250    0.0000 O   0  0
   29.9000   -4.6292    0.0000 O   0  0
   30.9375   -4.6333    0.0000 O   0  0
   31.9792   -4.6333    0.0000 O   0  0
   33.0167   -4.6375    0.0000 O   0  0
   27.8208   -2.7333    0.0000 O   0  0
   31.4583   -4.3417    0.0000 O   0  0
   31.9833   -2.1333    0.0000 O   0  0
  3  4  1  0
 15 16  1  0
  9  2  1  1
 16 17  1  0
  5  6  1  0
 17 18  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
 11  1  1  0
 12 22  1  0
  6  7  2  0
 14 23  1  0
  8 12  1  0
 16 24  2  0
  7  2  1  0
 18 25  2  0
 12 13  2  0
 20 26  2  0
  4  5  2  0
  3 27  1  0
  5 13  1  0
  7 15  1  0
  9 17  1  0
 11 19  2  0
 13 14  1  0
  3  8  2  0
 17 28  1  6
 14 15  2  0
 10 29  1  6
M  END
> <Source_Id>
C12382

> <Synonyms>
4-Demethylpremithramycinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Demethylpremithramycinone

> <Canonical_Smiles>
CC(=O)C1=C(O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O

> <MMDid>
9212

> <Molecular_Formula>
C20H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.079435

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   24.3277   -5.5845    0.0000 O   0  0
   22.2485   -5.5845    0.0000 C   0  0
   19.6500   -5.8750    0.0000 C   0  0
   20.1708   -5.5792    0.0000 C   0  0
   20.6917   -5.8792    0.0000 C   0  0
   21.2083   -5.5833    0.0000 C   0  0
   21.7292   -5.8792    0.0000 C   0  0
   19.6524   -6.5667    0.0000 C   0  0
   22.7708   -5.8833    0.0000 C   0  0  1  0  0  0
   23.2917   -5.5875    0.0000 C   0  0  1  0  0  0
   23.8083   -5.8833    0.0000 C   0  0
   20.1708   -6.8708    0.0000 C   0  0
   20.6875   -6.5708    0.0000 C   0  0
   21.2042   -6.8750    0.0000 C   0  0
   21.7250   -6.5750    0.0000 C   0  0
   22.2458   -6.8750    0.0000 C   0  0
   22.7667   -6.5792    0.0000 C   0  0  2  0  0  0
   23.2875   -6.8792    0.0000 C   0  0
   23.8042   -6.5792    0.0000 C   0  0
   24.3250   -6.8833    0.0000 C   0  0
   24.8458   -6.5833    0.0000 C   0  0
   20.1667   -7.4708    0.0000 O   0  0
   21.2042   -7.4750    0.0000 O   0  0
   22.2417   -7.4792    0.0000 O   0  0
   23.2833   -7.4792    0.0000 O   0  0
   24.3208   -7.4833    0.0000 O   0  0
   19.1250   -5.5792    0.0000 O   0  0
   22.7625   -7.1875    0.0000 O   0  0
   23.2875   -4.9792    0.0000 O   0  0
   23.8117   -4.6693    0.0000 C   0  0
 15 16  1  0
  9  2  1  1
 16 17  1  0
  5  6  1  0
 17 18  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
 11  1  1  0
 12 22  1  0
  6  7  2  0
 14 23  1  0
  8 12  1  0
 16 24  2  0
  7  2  1  0
 18 25  2  0
 12 13  2  0
 20 26  2  0
  4  5  2  0
  3 27  1  0
  5 13  1  0
  7 15  1  0
  9 17  1  0
 11 19  2  0
 13 14  1  0
  3  8  2  0
 17 28  1  6
 14 15  2  0
 10 29  1  6
  3  4  1  0
 29 30  1  0
M  END
> <Source_Id>
C12383

> <Synonyms>
Premithramycinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premithramycinone

> <Canonical_Smiles>
CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(=O)C

> <MMDid>
9213

> <Molecular_Formula>
C21H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.095085

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
   30.9782  -11.6676    0.0000 C   0  0  2  0  0  0
   30.9782  -11.0759    0.0000 C   0  0  2  0  0  0
   31.4902  -10.7759    0.0000 O   0  0
   32.0022  -11.0759    0.0000 C   0  0  2  0  0  0
   32.0022  -11.6676    0.0000 C   0  0
   31.4902  -11.9593    0.0000 C   0  0  1  0  0  0
   32.5167  -10.7792    0.0000 O   0  0
   30.4643  -10.7783    0.0000 C   0  0
   30.4652  -11.9626    0.0000 O   0  0
   31.4912  -12.5551    0.0000 O   0  0
   34.0443   -8.4095    0.0000 O   0  0
   32.0193   -8.4095    0.0000 C   0  0
   29.4875   -8.6958    0.0000 C   0  0
   29.9958   -8.4042    0.0000 C   0  0
   30.5000   -8.7000    0.0000 C   0  0
   31.0042   -8.4083    0.0000 C   0  0
   31.5125   -8.7000    0.0000 C   0  0
   29.4899   -9.3708    0.0000 C   0  0
   32.5250   -8.7042    0.0000 C   0  0  1  0  0  0
   33.0333   -8.4125    0.0000 C   0  0  1  0  0  0
   33.5375   -8.7042    0.0000 C   0  0
   29.9958   -9.6625    0.0000 C   0  0
   30.4958   -9.3750    0.0000 C   0  0
   31.0000   -9.6667    0.0000 C   0  0
   31.5083   -9.3792    0.0000 C   0  0
   32.0167   -9.6667    0.0000 C   0  0
   32.5208   -9.3833    0.0000 C   0  0  1  0  0  0
   33.0292   -9.6708    0.0000 C   0  0
   33.5333   -9.3833    0.0000 C   0  0
   34.0417   -9.6750    0.0000 C   0  0
   34.5458   -9.3833    0.0000 C   0  0
   29.9917  -10.2458    0.0000 O   0  0
   31.0000  -10.2500    0.0000 O   0  0
   32.0125  -10.2542    0.0000 O   0  0
   33.0250  -10.2542    0.0000 O   0  0
   34.0375  -10.2583    0.0000 O   0  0
   28.9792   -8.4042    0.0000 O   0  0
   33.0292   -7.8208    0.0000 O   0  0
   33.5408   -7.5235    0.0000 C   0  0
 20 21  1  0
 21 11  1  0
  4  5  1  0
 18 22  1  0
  5  6  1  0
 22 23  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 13 14  1  0
 25 26  1  0
  4  7  1  1
 26 27  1  0
 14 15  2  0
 27 28  1  0
  1  2  1  0
 28 29  1  0
 15 16  1  0
 29 30  1  0
  2  8  1  1
 30 31  1  0
 16 17  2  0
 22 32  1  0
 17 12  1  0
 24 33  1  0
  2  3  1  0
 26 34  2  0
 13 18  2  0
 28 35  2  0
  1  9  1  6
 30 36  2  0
 19 12  1  1
 13 37  1  0
 15 23  1  0
 17 25  1  0
 19 27  1  0
 21 29  2  0
  3  4  1  0
 27  7  1  6
 19 20  1  0
 20 38  1  6
  6 10  1  1
 38 39  1  0
M  END
> <Source_Id>
C12384

> <Synonyms>
Premithramycin A1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premithramycin A1

> <Canonical_Smiles>
CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C

> <MMDid>
9214

> <Molecular_Formula>
C27H28O12

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.15808

$$$$

  SciTegic01210910582D

 48 53  0  0  1  0            999 V2000
   28.8569  -21.6643    0.0000 C   0  0  1  0  0  0
   28.8569  -21.0643    0.0000 C   0  0  2  0  0  0
   29.3773  -20.7643    0.0000 O   0  0
   29.8893  -21.0643    0.0000 C   0  0  2  0  0  0
   29.8893  -21.6643    0.0000 C   0  0
   29.3773  -21.9602    0.0000 C   0  0  1  0  0  0
   30.4079  -20.7676    0.0000 O   0  0
   28.3430  -20.7667    0.0000 C   0  0
   28.3439  -21.9636    0.0000 O   0  0
   29.3783  -22.5560    0.0000 O   0  0
   29.8865  -19.8759    0.0000 C   0  0  2  0  0  0
   29.8865  -19.2801    0.0000 C   0  0  2  0  0  0
   30.4069  -18.9801    0.0000 O   0  0
   30.9231  -19.2801    0.0000 C   0  0  2  0  0  0
   30.9231  -19.8759    0.0000 C   0  0
   30.4069  -20.1718    0.0000 C   0  0  1  0  0  0
   31.4375  -18.9833    0.0000 O   0  0
   29.3726  -18.9824    0.0000 C   0  0
   29.3735  -20.1751    0.0000 O   0  0
   32.9735  -16.6012    0.0000 O   0  0
   30.9402  -16.6012    0.0000 C   0  0
   28.3875  -16.8875    0.0000 C   0  0
   28.9000  -16.5958    0.0000 C   0  0
   29.4125  -16.8917    0.0000 C   0  0
   29.9167  -16.6000    0.0000 C   0  0
   30.4292  -16.8917    0.0000 C   0  0
   28.3899  -17.5625    0.0000 C   0  0
   31.4458  -16.8958    0.0000 C   0  0  1  0  0  0
   31.9583  -16.6042    0.0000 C   0  0  1  0  0  0
   32.4667  -16.8958    0.0000 C   0  0
   28.9000  -17.8583    0.0000 C   0  0
   29.4083  -17.5667    0.0000 C   0  0
   29.9125  -17.8625    0.0000 C   0  0
   30.4250  -17.5708    0.0000 C   0  0
   30.9375  -17.8625    0.0000 C   0  0
   31.4417  -17.5750    0.0000 C   0  0  1  0  0  0
   31.9542  -17.8667    0.0000 C   0  0
   32.4625  -17.5750    0.0000 C   0  0
   32.9708  -17.8708    0.0000 C   0  0
   33.4833  -17.5792    0.0000 C   0  0
   28.8958  -18.4500    0.0000 O   0  0
   29.9125  -18.4542    0.0000 O   0  0
   30.9333  -18.4583    0.0000 O   0  0
   31.9500  -18.4583    0.0000 O   0  0
   32.9667  -18.4625    0.0000 O   0  0
   27.8792  -16.5958    0.0000 O   0  0
   31.9542  -16.0083    0.0000 O   0  0
   32.4700  -15.7026    0.0000 C   0  0
  4  7  1  1
 25 26  2  0
 26 21  1  0
  1  2  1  0
 22 27  2  0
 11 12  1  0
 28 21  1  1
 12 13  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
 30 20  1  0
 14 15  1  0
 27 31  1  0
 15 16  1  0
 31 32  2  0
 16 11  1  0
 32 33  1  0
  2  8  1  1
 33 34  2  0
 14 17  1  1
 34 35  1  0
  2  3  1  0
 35 36  1  0
 12 18  1  1
 36 37  1  0
  1  9  1  1
 37 38  1  0
 11 19  1  6
 38 39  1  0
 16  7  1  1
 39 40  1  0
  3  4  1  0
 31 41  1  0
  6 10  1  1
 33 42  1  0
  4  5  1  0
 35 43  2  0
  5  6  1  0
 37 44  2  0
 22 23  1  0
 39 45  2  0
  6  1  1  0
 22 46  1  0
 24 32  1  0
 26 34  1  0
 28 36  1  0
 30 38  2  0
 23 24  2  0
 36 17  1  6
 29 47  1  6
 24 25  1  0
 47 48  1  0
M  END
> <Source_Id>
C12385

> <Synonyms>
Premithramycin A2'

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premithramycin A2'

> <Canonical_Smiles>
CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C

> <MMDid>
9215

> <Molecular_Formula>
C33H38O15

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.221075

$$$$

  SciTegic01210910582D

 58 64  0  0  1  0            999 V2000
   25.8065  -32.1194    0.0000 C   0  0  2  0  0  0
   25.8065  -31.5194    0.0000 C   0  0  2  0  0  0
   26.3310  -31.2153    0.0000 O   0  0
   26.8472  -31.5194    0.0000 C   0  0  2  0  0  0
   26.8472  -32.1194    0.0000 C   0  0
   26.3310  -32.4153    0.0000 C   0  0  2  0  0  0
   27.3700  -31.2185    0.0000 O   0  0
   25.2884  -31.2176    0.0000 C   0  0
   25.2893  -32.4186    0.0000 O   0  0
   26.7491  -32.8435    0.0000 O   0  0
   25.9033  -32.8435    0.0000 C   0  0
   26.8444  -30.3227    0.0000 C   0  0  1  0  0  0
   26.8444  -29.7227    0.0000 C   0  0  2  0  0  0
   27.3689  -29.4185    0.0000 O   0  0
   27.8851  -29.7227    0.0000 C   0  0  2  0  0  0
   27.8851  -30.3227    0.0000 C   0  0
   27.3689  -30.6185    0.0000 C   0  0  1  0  0  0
   28.4037  -29.4218    0.0000 O   0  0
   26.3263  -29.4208    0.0000 C   0  0
   26.3272  -30.6219    0.0000 O   0  0
   27.8824  -28.5218    0.0000 C   0  0  2  0  0  0
   27.8824  -27.9218    0.0000 C   0  0  2  0  0  0
   28.4027  -27.6218    0.0000 O   0  0
   28.9231  -27.9218    0.0000 C   0  0  2  0  0  0
   28.9231  -28.5218    0.0000 C   0  0
   28.4027  -28.8218    0.0000 C   0  0  1  0  0  0
   29.4417  -27.6250    0.0000 O   0  0
   27.3643  -27.6241    0.0000 C   0  0
   27.3652  -28.8251    0.0000 O   0  0
   30.9902  -25.2262    0.0000 O   0  0
   28.9402  -25.2262    0.0000 C   0  0
   26.3708  -25.5125    0.0000 C   0  0
   26.8875  -25.2208    0.0000 C   0  0
   27.4000  -25.5167    0.0000 C   0  0
   27.9125  -25.2250    0.0000 C   0  0
   28.4250  -25.5167    0.0000 C   0  0
   26.3732  -26.1958    0.0000 C   0  0
   29.4500  -25.5208    0.0000 C   0  0  1  0  0  0
   29.9667  -25.2292    0.0000 C   0  0  1  0  0  0
   30.4750  -25.5208    0.0000 C   0  0
   26.8875  -26.4917    0.0000 C   0  0
   27.3958  -26.2000    0.0000 C   0  0
   27.9083  -26.4958    0.0000 C   0  0
   28.4208  -26.2042    0.0000 C   0  0
   28.9375  -26.4958    0.0000 C   0  0
   29.4458  -26.2083    0.0000 C   0  0  1  0  0  0
   29.9625  -26.5000    0.0000 C   0  0
   30.4708  -26.2083    0.0000 C   0  0
   30.9875  -26.5042    0.0000 C   0  0
   31.5000  -26.2125    0.0000 C   0  0
   26.8833  -27.0833    0.0000 O   0  0
   27.9083  -27.0875    0.0000 O   0  0
   28.9333  -27.0917    0.0000 O   0  0
   29.9583  -27.0917    0.0000 O   0  0
   30.9833  -27.0958    0.0000 O   0  0
   25.8583  -25.2208    0.0000 O   0  0
   29.9625  -24.6250    0.0000 O   0  0
   30.4783  -24.3235    0.0000 C   0  0
 21 29  1  6
 26 18  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 16 17  1  0
 33 34  2  0
 17 12  1  0
 34 35  1  0
  2  3  1  0
 35 36  2  0
 36 31  1  0
 15 18  1  1
 32 37  2  0
  1  9  1  6
 38 31  1  1
 13 19  1  1
 38 39  1  0
  3  4  1  0
 39 40  1  0
 40 30  1  0
 12 20  1  1
 37 41  1  0
 17  7  1  1
 41 42  2  0
  6 10  1  6
 42 43  1  0
  4  5  1  0
 43 44  2  0
  6 11  1  1
 44 45  1  0
  5  6  1  0
 45 46  1  0
  6  1  1  0
 46 47  1  0
 47 48  1  0
 21 22  1  0
 48 49  1  0
 22 23  1  0
 49 50  1  0
 23 24  1  0
 41 51  1  0
 24 25  1  0
 43 52  1  0
 25 26  1  0
 45 53  2  0
 26 21  1  0
 47 54  2  0
  4  7  1  1
 49 55  2  0
 24 27  1  1
 32 56  1  0
 34 42  1  0
 36 44  1  0
 38 46  1  0
 40 48  2  0
  1  2  1  0
 46 27  1  6
 22 28  1  1
 39 57  1  6
  2  8  1  1
 57 58  1  0
M  END
> <Source_Id>
C12386

> <Synonyms>
Premithramycin A3'

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premithramycin A3'

> <Canonical_Smiles>
CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C

> <MMDid>
9216

> <Molecular_Formula>
C40H50O18

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.29972

$$$$

  SciTegic01210910582D

 59 65  0  0  1  0            999 V2000
   25.9523  -42.7944    0.0000 C   0  0  2  0  0  0
   25.9523  -42.1944    0.0000 C   0  0  2  0  0  0
   26.4769  -41.8903    0.0000 O   0  0
   26.9930  -42.1944    0.0000 C   0  0  2  0  0  0
   26.9930  -42.7944    0.0000 C   0  0
   26.4769  -43.0903    0.0000 C   0  0  2  0  0  0
   27.5158  -41.8935    0.0000 O   0  0
   25.4342  -41.8926    0.0000 C   0  0
   25.4351  -43.0936    0.0000 O   0  0
   26.8950  -43.5185    0.0000 O   0  0
   26.0491  -43.5185    0.0000 C   0  0
   26.9903  -40.9977    0.0000 C   0  0  1  0  0  0
   26.9903  -40.3977    0.0000 C   0  0  2  0  0  0
   27.5148  -40.0935    0.0000 O   0  0
   28.0310  -40.3977    0.0000 C   0  0  2  0  0  0
   28.0310  -40.9977    0.0000 C   0  0
   27.5148  -41.2935    0.0000 C   0  0  1  0  0  0
   28.5496  -40.0968    0.0000 O   0  0
   26.4722  -40.0958    0.0000 C   0  0
   26.4731  -41.2969    0.0000 O   0  0
   28.0282  -39.1968    0.0000 C   0  0  2  0  0  0
   28.0282  -38.5968    0.0000 C   0  0  2  0  0  0
   28.5485  -38.2968    0.0000 O   0  0
   29.0689  -38.5968    0.0000 C   0  0  2  0  0  0
   29.0689  -39.1968    0.0000 C   0  0
   28.5485  -39.4968    0.0000 C   0  0  1  0  0  0
   29.5875  -38.3000    0.0000 O   0  0
   27.5101  -38.2991    0.0000 C   0  0
   27.5110  -39.5001    0.0000 O   0  0
   31.1360  -35.9012    0.0000 O   0  0
   29.0860  -35.9012    0.0000 C   0  0
   26.5167  -36.1875    0.0000 C   0  0
   27.0333  -35.8958    0.0000 C   0  0
   27.5458  -36.1917    0.0000 C   0  0
   28.0583  -35.9000    0.0000 C   0  0
   28.5708  -36.1917    0.0000 C   0  0
   26.5190  -36.8708    0.0000 C   0  0
   29.5958  -36.1958    0.0000 C   0  0  1  0  0  0
   30.1125  -35.9042    0.0000 C   0  0  1  0  0  0
   30.6208  -36.1958    0.0000 C   0  0
   27.0333  -37.1667    0.0000 C   0  0
   27.5417  -36.8750    0.0000 C   0  0
   28.0542  -37.1708    0.0000 C   0  0
   28.5667  -36.8792    0.0000 C   0  0
   29.0833  -37.1708    0.0000 C   0  0
   29.5917  -36.8833    0.0000 C   0  0  1  0  0  0
   30.1083  -37.1750    0.0000 C   0  0
   30.6167  -36.8833    0.0000 C   0  0
   31.1333  -37.1792    0.0000 C   0  0
   31.6458  -36.8875    0.0000 C   0  0
   27.0292  -37.7583    0.0000 O   0  0
   28.0542  -37.7625    0.0000 O   0  0
   29.0792  -37.7667    0.0000 O   0  0
   30.1042  -37.7667    0.0000 O   0  0
   31.1292  -37.7708    0.0000 O   0  0
   26.0042  -35.8958    0.0000 O   0  0
   30.1083  -35.3000    0.0000 O   0  0
   30.6242  -34.9985    0.0000 C   0  0
   26.0011  -37.1687    0.0000 C   0  0
 26 18  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 32 33  1  0
 16 17  1  0
 33 34  2  0
 17 12  1  0
 34 35  1  0
  2  3  1  0
 35 36  2  0
 36 31  1  0
 15 18  1  1
 32 37  2  0
  1  9  1  6
 38 31  1  1
 13 19  1  1
 38 39  1  0
  3  4  1  0
 39 40  1  0
 40 30  1  0
 12 20  1  1
 37 41  1  0
 17  7  1  1
 41 42  2  0
  6 10  1  6
 42 43  1  0
  4  5  1  0
 43 44  2  0
  6 11  1  1
 44 45  1  0
  5  6  1  0
 45 46  1  0
  6  1  1  0
 46 47  1  0
 47 48  1  0
 21 22  1  0
 48 49  1  0
 22 23  1  0
 49 50  1  0
 23 24  1  0
 41 51  1  0
 24 25  1  0
 43 52  1  0
 25 26  1  0
 45 53  2  0
 26 21  1  0
 47 54  2  0
  4  7  1  1
 49 55  2  0
 24 27  1  1
 32 56  1  0
 34 42  1  0
 36 44  1  0
 38 46  1  0
 40 48  2  0
  1  2  1  0
 46 27  1  6
 22 28  1  1
 39 57  1  6
  2  8  1  1
 57 58  1  0
 21 29  1  6
 37 59  1  0
M  END
> <Source_Id>
C12387

> <Synonyms>
Premithramycin A3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premithramycin A3

> <Canonical_Smiles>
CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C

> <MMDid>
9217

> <Molecular_Formula>
C41H52O18

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.31537

$$$$

  SciTegic01210910582D

 77 85  0  0  1  0            999 V2000
   25.2028  -48.6810    0.0000 C   0  0  2  0  0  0
   25.2028  -48.0768    0.0000 C   0  0  2  0  0  0
   25.7314  -47.7727    0.0000 O   0  0
   26.2518  -48.0768    0.0000 C   0  0  2  0  0  0
   26.2518  -48.6810    0.0000 C   0  0
   25.7314  -48.9810    0.0000 C   0  0  1  0  0  0
   26.7746  -47.7759    0.0000 O   0  0
   24.6805  -47.7750    0.0000 C   0  0
   24.6814  -48.9844    0.0000 O   0  0
   25.7325  -49.5852    0.0000 O   0  0
   26.2490  -46.8718    0.0000 C   0  0  2  0  0  0
   26.2490  -46.2676    0.0000 C   0  0  2  0  0  0
   26.7735  -45.9634    0.0000 O   0  0
   27.2981  -46.2676    0.0000 C   0  0  2  0  0  0
   27.2981  -46.8718    0.0000 C   0  0
   26.7735  -47.1718    0.0000 C   0  0  1  0  0  0
   27.8208  -45.9667    0.0000 O   0  0
   25.7268  -45.9658    0.0000 C   0  0
   25.7277  -47.1751    0.0000 O   0  0
   27.7690  -52.9111    0.0000 C   0  0  2  0  0  0
   27.7690  -52.3069    0.0000 C   0  0  2  0  0  0
   28.2935  -52.0028    0.0000 O   0  0
   28.8180  -52.3069    0.0000 C   0  0  2  0  0  0
   28.8180  -52.9111    0.0000 C   0  0
   28.2935  -53.2111    0.0000 C   0  0  2  0  0  0
   29.3408  -52.0060    0.0000 O   0  0
   27.2467  -52.0051    0.0000 C   0  0
   27.2476  -53.2145    0.0000 O   0  0
   28.7158  -53.6435    0.0000 O   0  0
   27.8658  -53.6435    0.0000 C   0  0
   28.8153  -51.1018    0.0000 C   0  0  1  0  0  0
   28.8153  -50.4977    0.0000 C   0  0  2  0  0  0
   29.3398  -50.1935    0.0000 O   0  0
   29.8601  -50.4977    0.0000 C   0  0  2  0  0  0
   29.8601  -51.1018    0.0000 C   0  0
   29.3398  -51.4018    0.0000 C   0  0  1  0  0  0
   30.3829  -50.1968    0.0000 O   0  0
   28.2888  -50.1958    0.0000 C   0  0
   28.2897  -51.4052    0.0000 O   0  0
   29.8574  -49.2926    0.0000 C   0  0  2  0  0  0
   29.8574  -48.6884    0.0000 C   0  0  2  0  0  0
   30.3819  -48.3843    0.0000 O   0  0
   30.9064  -48.6884    0.0000 C   0  0  2  0  0  0
   30.9064  -49.2926    0.0000 C   0  0
   30.3819  -49.5926    0.0000 C   0  0  1  0  0  0
   31.4292  -48.3875    0.0000 O   0  0
   29.3351  -48.3866    0.0000 C   0  0
   29.3360  -49.5960    0.0000 O   0  0
   32.9860  -45.9720    0.0000 O   0  0
   30.9235  -45.9720    0.0000 C   0  0
   28.3375  -46.2625    0.0000 C   0  0
   28.8542  -45.9667    0.0000 C   0  0
   29.3750  -46.2667    0.0000 C   0  0
   29.8875  -45.9708    0.0000 C   0  0
   30.4042  -46.2667    0.0000 C   0  0
   28.3399  -46.9500    0.0000 C   0  0
   31.4375  -46.2708    0.0000 C   0  0  1  0  0  0
   31.9542  -45.9750    0.0000 C   0  0  1  0  0  0
   32.4708  -46.2708    0.0000 C   0  0
   28.8542  -47.2500    0.0000 C   0  0
   29.3708  -46.9542    0.0000 C   0  0
   29.8833  -47.2542    0.0000 C   0  0
   30.4000  -46.9583    0.0000 C   0  0
   30.9208  -47.2542    0.0000 C   0  0
   31.4333  -46.9625    0.0000 C   0  0  1  0  0  0
   31.9500  -47.2583    0.0000 C   0  0
   32.4667  -46.9625    0.0000 C   0  0
   32.9833  -47.2625    0.0000 C   0  0
   33.5000  -46.9667    0.0000 C   0  0
   28.8500  -47.8458    0.0000 O   0  0
   29.8833  -47.8500    0.0000 O   0  0
   30.9167  -47.8542    0.0000 O   0  0
   31.9458  -47.8542    0.0000 O   0  0
   32.9792  -47.8583    0.0000 O   0  0
   31.9500  -45.3708    0.0000 O   0  0
   32.4742  -45.0651    0.0000 C   0  0
   27.8177  -47.2521    0.0000 C   0  0
 11 19  1  6
 31 39  1  1
 36 26  1  1
 16  7  1  1
  3  4  1  0
  6 10  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 43 46  1  1
 20 21  1  0
 41 47  1  1
 21 22  1  0
 40 48  1  6
 45 37  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 51 52  1  0
  4  7  1  1
 52 53  2  0
 23 26  1  1
 53 54  1  0
  1  2  1  0
 54 55  2  0
 55 50  1  0
 21 27  1  1
 51 56  2  0
 11 12  1  0
 57 50  1  1
 20 28  1  6
 57 58  1  0
 12 13  1  0
 58 59  1  0
 59 49  1  0
 25 29  1  6
 56 60  1  0
 13 14  1  0
 60 61  2  0
 25 30  1  1
 61 62  1  0
 14 15  1  0
 62 63  2  0
 15 16  1  0
 63 64  1  0
 16 11  1  0
 64 65  1  0
  2  8  1  1
 65 66  1  0
 14 17  1  1
 66 67  1  0
  2  3  1  0
 67 68  1  0
 31 32  1  0
 68 69  1  0
 32 33  1  0
 60 70  1  0
 33 34  1  0
 62 71  1  0
 34 35  1  0
 64 72  2  0
 35 36  1  0
 66 73  2  0
 36 31  1  0
 68 74  2  0
 51 17  1  0
 53 61  1  0
 55 63  1  0
 57 65  1  0
 59 67  2  0
 12 18  1  1
 65 46  1  6
 34 37  1  1
 58 75  1  6
  1  9  1  6
 75 76  1  0
 32 38  1  1
 56 77  1  0
M  END
> <Source_Id>
C12388

> <Synonyms>
Premithramycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Premithramycin B

> <Canonical_Smiles>
CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]7C[C@@H](O[C@H]8C[C@@H](O[C@H]9C[C@](C)(O)[C@H](O)[C@@H](C)O9)[C@@H](O)
[C@@H](C)O8)[C@H](O)[C@@H](C)O7)C(=O)C(=C1O)C(=O)C

> <MMDid>
9218

> <Molecular_Formula>
C53H72O24

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.44136

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   15.6625  -26.1167    0.0000 C   0  0
   15.1000  -26.4417    0.0000 C   0  0
   15.1005  -27.0950    0.0000 C   0  0
   15.6634  -27.4192    0.0000 C   0  0
   16.2259  -27.0942    0.0000 C   0  0
   16.2255  -26.4409    0.0000 C   0  0
   14.5375  -25.4667    0.0000 C   0  0
   14.5375  -26.1167    0.0000 C   0  0
   15.6644  -25.4667    0.0000 C   0  0
   15.1009  -25.1417    0.0000 C   0  0
   12.5875  -26.1250    0.0000 C   0  0
   13.0750  -26.4000    0.0000 C   0  0
   13.5625  -26.1208    0.0000 C   0  0
   14.0500  -26.4000    0.0000 C   0  0
   12.5899  -25.4750    0.0000 C   0  0
   13.0708  -25.1917    0.0000 C   0  0
   13.5625  -25.4708    0.0000 C   0  0
   14.0500  -25.1875    0.0000 C   0  0
   13.0667  -24.6250    0.0000 O   0  0
   14.0458  -24.6208    0.0000 O   0  0
   14.0528  -26.9625    0.0000 O   0  0
   15.0958  -24.4917    0.0000 O   0  0
   16.7875  -27.4125    0.0000 C   0  0
   14.5333  -27.4125    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
 10 22  1  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
  3 24  1  0
M  END
> <Source_Id>
C12390

> <Synonyms>
Dehydrorabelomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrorabelomycin

> <Canonical_Smiles>
Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1

> <MMDid>
9219

> <Molecular_Formula>
C19H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.068475

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   22.6042  -17.5917    0.0000 C   0  0
   22.0500  -17.9125    0.0000 C   0  0
   22.0505  -18.5575    0.0000 C   0  0
   22.6051  -18.8775    0.0000 C   0  0
   23.1593  -18.5567    0.0000 C   0  0
   23.1588  -17.9117    0.0000 C   0  0
   21.4917  -16.9500    0.0000 C   0  0
   21.4917  -17.5917    0.0000 C   0  0
   19.5708  -17.6000    0.0000 C   0  0
   20.0500  -17.8708    0.0000 C   0  0
   20.5333  -17.5958    0.0000 C   0  0
   21.0125  -17.8708    0.0000 C   0  0
   19.5732  -16.9583    0.0000 C   0  0
   20.0458  -16.6792    0.0000 C   0  0
   20.5333  -16.9542    0.0000 C   0  0
   21.0125  -16.6750    0.0000 C   0  0
   20.0417  -16.1208    0.0000 O   0  0
   21.0083  -16.1167    0.0000 O   0  0
   21.0153  -18.4250    0.0000 O   0  0
   23.7125  -18.8708    0.0000 C   0  0
   21.4875  -18.8708    0.0000 O   0  0
   22.3875  -16.8667    0.0000 C   0  0
   22.5632  -16.4171    0.0000 O   0  0
 11 12  1  0
 12  8  1  0
  6  1  1  0
  9 13  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16  7  1  0
  8  2  1  0
 14 17  1  0
  2  3  1  0
 16 18  2  0
 11 15  1  0
  3  4  2  0
 12 19  2  0
  9 10  1  0
  5 20  1  0
  4  5  1  0
  3 21  1  0
 10 11  2  0
  7 22  1  0
  1 22  1  0
  5  6  2  0
 22 23  2  0
M  END
> <Source_Id>
C12391

> <Synonyms>
Kinobscurinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kinobscurinone

> <Canonical_Smiles>
Cc1cc(O)c2C3=C(C(=O)c2c1)C(=O)c4c(O)cccc4C3=O

> <MMDid>
9220

> <Molecular_Formula>
C18H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.052825

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   22.6042  -11.8750    0.0000 C   0  0
   22.0500  -12.1958    0.0000 C   0  0
   22.0505  -12.8409    0.0000 C   0  0
   22.6051  -13.1609    0.0000 C   0  0
   23.1593  -12.8400    0.0000 C   0  0
   23.1588  -12.1950    0.0000 C   0  0
   21.4917  -11.2333    0.0000 C   0  0
   21.4917  -11.8750    0.0000 C   0  0
   19.5708  -11.8833    0.0000 C   0  0
   20.0500  -12.1542    0.0000 C   0  0
   20.5333  -11.8792    0.0000 C   0  0
   21.0125  -12.1542    0.0000 C   0  0
   19.5732  -11.2417    0.0000 C   0  0
   20.0458  -10.9625    0.0000 C   0  0
   20.5333  -11.2375    0.0000 C   0  0
   21.0125  -10.9583    0.0000 C   0  0
   20.0417  -10.4042    0.0000 O   0  0
   21.0083  -10.4000    0.0000 O   0  0
   21.0153  -12.7083    0.0000 O   0  0
   23.7125  -13.1542    0.0000 C   0  0
   21.4875  -13.1542    0.0000 O   0  0
   22.3875  -11.1500    0.0000 C   0  0
   22.5632  -10.7005    0.0000 N   0  0
 11 12  1  0
 12  8  1  0
  6  1  1  0
  9 13  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16  7  1  0
  8  2  1  0
 14 17  1  0
  2  3  1  0
 16 18  2  0
 11 15  1  0
  3  4  2  0
 12 19  2  0
  9 10  1  0
  5 20  1  0
  4  5  1  0
  3 21  1  0
 10 11  2  0
  7 22  1  0
  1 22  1  0
  5  6  2  0
 22 23  1  0
M  END
> <Source_Id>
C12392

> <Synonyms>
Stealthin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stealthin C

> <Canonical_Smiles>
Cc1cc(O)c2C3=C(C(N)c2c1)C(=O)c4c(O)cccc4C3=O

> <MMDid>
9221

> <Molecular_Formula>
C18H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.084459

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   22.5958   -6.1542    0.0000 C   0  0
   22.0458   -6.4750    0.0000 C   0  0
   22.0463   -7.1159    0.0000 C   0  0
   22.5968   -7.4317    0.0000 C   0  0
   23.1509   -7.1150    0.0000 C   0  0
   23.1505   -6.4742    0.0000 C   0  0
   21.4958   -5.5167    0.0000 C   0  0
   21.4958   -6.1542    0.0000 C   0  0
   19.5833   -6.1625    0.0000 C   0  0
   20.0625   -6.4333    0.0000 C   0  0
   20.5375   -6.1583    0.0000 C   0  0
   21.0167   -6.4333    0.0000 C   0  0
   19.5857   -5.5250    0.0000 C   0  0
   20.0583   -5.2500    0.0000 C   0  0
   20.5375   -5.5208    0.0000 C   0  0
   21.0167   -5.2458    0.0000 C   0  0
   20.0542   -4.6917    0.0000 O   0  0
   21.0125   -4.6875    0.0000 O   0  0
   21.0195   -6.9833    0.0000 O   0  0
   23.7000   -7.4250    0.0000 C   0  0
   21.4917   -7.4250    0.0000 O   0  0
   22.3792   -5.4375    0.0000 C   0  5
   22.6792   -4.9125    0.0000 N   0  3
   23.2792   -4.9093    0.0000 N   0  0
 12  8  1  0
  6  1  1  0
  9 13  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16  7  1  0
  8  2  1  0
 14 17  1  0
  2  3  1  0
 16 18  2  0
 11 15  1  0
  3  4  2  0
 12 19  2  0
  9 10  1  0
  5 20  1  0
  4  5  1  0
  3 21  1  0
 10 11  2  0
  7 22  1  0
  1 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  1  0
 23 24  3  0
M  CHG  2  22  -1  23   1
M  END
> <Source_Id>
C12393

> <Synonyms>
Prekinamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prekinamycin

> <Canonical_Smiles>
Cc1cc(O)c2C3=C([C-]([N+]#N)c2c1)C(=O)c4c(O)cccc4C3=O

> <MMDid>
9222

> <Molecular_Formula>
C18H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.064058

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   22.6083    1.1625    0.0000 C   0  0
   22.0583    0.8458    0.0000 C   0  0
   22.0588    0.2050    0.0000 C   0  0  1  0  0  0
   22.6093   -0.1109    0.0000 C   0  0  2  0  0  0
   23.1593    0.2058    0.0000 C   0  0  2  0  0  0
   23.1588    0.8466    0.0000 C   0  0  2  0  0  0
   21.5042    1.8000    0.0000 C   0  0
   21.5042    1.1625    0.0000 C   0  0
   19.5958    1.1542    0.0000 C   0  0
   20.0708    0.8875    0.0000 C   0  0
   20.5500    1.1583    0.0000 C   0  0
   21.0292    0.8875    0.0000 C   0  0
   19.5982    1.7917    0.0000 C   0  0
   20.0667    2.0708    0.0000 C   0  0
   20.5500    1.7958    0.0000 C   0  0
   21.0292    2.0750    0.0000 C   0  0
   20.0625    2.6250    0.0000 O   0  0
   21.0250    2.6292    0.0000 O   0  0
   21.0320    0.3333    0.0000 O   0  0
   23.7125   -0.1042    0.0000 C   0  0
   21.5000   -0.1042    0.0000 O   0  0
   22.3708    1.8542    0.0000 C   0  5
   22.8375    2.5417    0.0000 N   0  3
   23.4375    2.5449    0.0000 N   0  0
   22.6097   -0.7109    0.0000 O   0  0
   23.7598    1.1867    0.0000 O   0  0
   23.7447    0.4699    0.0000 O   0  0
   22.0920   -1.0133    0.0000 C   0  0
   22.0924   -1.6133    0.0000 C   0  0
   21.5697   -0.7116    0.0000 O   0  0
   24.2822    0.8893    0.0000 C   0  0
   24.7998    1.1877    0.0000 C   0  0
   24.2827    0.2893    0.0000 O   0  0
 16  7  1  0
  8  2  1  0
 14 17  1  0
  2  3  1  0
 16 18  2  0
 11 15  1  0
  3  4  1  0
 12 19  2  0
  9 10  1  0
  5 20  1  6
  4  5  1  0
  3 21  1  1
 10 11  2  0
  7 22  1  0
  1 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  3  0
 12  8  1  0
  4 25  1  6
  6  1  1  0
  6 26  1  1
  9 13  2  0
  5 27  1  1
 25 28  1  0
 13 14  1  0
 28 29  1  0
  1  2  2  0
 28 30  2  0
 14 15  2  0
 26 31  1  0
  7  8  2  0
 31 32  1  0
 15 16  1  0
 31 33  2  0
M  CHG  2  22  -1  23   1
M  END
> <Source_Id>
C12394

> <Synonyms>
Kinamycin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kinamycin D

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@H](OC(=O)C)[C@@]1(C)O)[C-]([N+]#N)C3=C2C(=O)c4cccc(O)c4C3=O

> <MMDid>
9223

> <Molecular_Formula>
C22H18N2O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.101233

$$$$

  SciTegic01210910582D

 42 47  0  0  1  0            999 V2000
   26.6459  -13.1313    0.0000 C   0  0  1  0  0  0
   26.1129  -13.4330    0.0000 C   0  0
   25.5821  -13.1212    0.0000 C   0  0  2  0  0  0
   25.5900  -12.5092    0.0000 C   0  0  2  0  0  0
   26.1230  -12.2075    0.0000 C   0  0  1  0  0  0
   26.6482  -12.5178    0.0000 O   0  0
   26.1323  -11.5979    0.0000 C   0  0
   25.0698  -13.4578    0.0000 O   0  0
   25.0532  -12.2083    0.0000 O   0  0
   27.1745  -13.4408    0.0000 O   0  0
   29.7821  -14.3265    0.0000 C   0  0  2  0  0  0
   30.2131  -13.8909    0.0000 O   0  0
   29.9305  -13.3474    0.0000 C   0  0
   29.3275  -13.4457    0.0000 C   0  0  1  0  0  0
   29.2357  -14.0498    0.0000 N   0  0
   29.7833  -14.9417    0.0000 C   0  0
   29.2167  -15.2667    0.0000 C   0  0
   29.2171  -15.9242    0.0000 C   0  0
   29.7843  -16.2525    0.0000 C   0  0
   30.3509  -15.9234    0.0000 C   0  0
   30.3505  -15.2659    0.0000 C   0  0
   28.6500  -14.2875    0.0000 C   0  0
   28.6500  -14.9417    0.0000 C   0  0
   26.6875  -14.9500    0.0000 C   0  0
   27.1792  -15.2250    0.0000 C   0  0
   27.6708  -14.9458    0.0000 C   0  0
   28.1625  -15.2250    0.0000 C   0  0
   26.6899  -14.2958    0.0000 C   0  0
   27.1750  -14.0083    0.0000 C   0  0
   27.6708  -14.2917    0.0000 C   0  0
   28.1625  -14.0042    0.0000 C   0  0
   28.1583  -13.4333    0.0000 O   0  0
   28.1653  -15.7917    0.0000 O   0  0
   30.9167  -16.2458    0.0000 C   0  0
   28.6458  -16.2458    0.0000 O   0  0
   30.2375  -12.8083    0.0000 O   0  0
   28.8920  -13.0150    0.0000 C   0  0  1  0  0  0
   29.0473  -12.4183    0.0000 C   0  0
   28.2971  -13.1767    0.0000 C   0  0
   27.8575  -12.7418    0.0000 C   0  0
   29.6333  -12.9083    0.0000 C   0  0
   30.3708  -14.4833    0.0000 C   0  0
 21 16  1  0
  4  5  1  0
  5  6  1  0
 22 23  2  0
 23 17  1  0
  6  1  1  0
 24 25  1  0
  5  7  1  6
 25 26  2  0
 11 12  1  0
 26 27  1  0
 27 23  1  0
 12 13  1  0
 24 28  2  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 29 30  2  0
 15 11  1  0
 30 31  1  0
 31 22  1  0
 29 10  1  0
  1  2  1  0
 31 32  2  0
 26 30  1  0
  3  8  1  1
 27 33  2  0
  2  3  1  0
 20 34  1  0
  4  9  1  1
 18 35  1  0
 16 11  1  0
 22 15  1  0
  3  4  1  0
 13 36  2  0
  1 10  1  1
 14 37  1  0
 16 17  2  0
 37 38  1  6
 17 18  1  0
 37 39  1  0
 18 19  2  0
 39 40  1  0
 19 20  1  0
 14 41  1  6
 20 21  2  0
 11 42  1  6
M  END
> <Source_Id>
C12395

> <Synonyms>
Jadomycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Jadomycin B

> <Canonical_Smiles>
CC[C@H](C)[C@]1(C)N2C3=C(C(=O)c4cccc(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c4C3=O)c6c(O)cc(C)cc6[C@]2(C)OC1=O

> <MMDid>
9224

> <Molecular_Formula>
C32H35NO9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.231184

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   22.8375  -18.2958    0.0000 C   0  0
   22.2750  -18.6208    0.0000 C   0  0
   22.2754  -19.2700    0.0000 C   0  0
   22.8384  -19.5942    0.0000 C   0  0
   23.4009  -19.2692    0.0000 C   0  0
   23.4004  -18.6200    0.0000 C   0  0
   21.7083  -17.6458    0.0000 C   0  0
   21.7083  -18.2958    0.0000 C   0  0
   22.8393  -17.6458    0.0000 C   0  0
   22.2759  -17.3166    0.0000 C   0  0
   19.7583  -18.3041    0.0000 C   0  0
   20.2458  -18.5791    0.0000 C   0  0
   20.7333  -18.3000    0.0000 C   0  0
   21.2250  -18.5791    0.0000 C   0  0
   19.7607  -17.6500    0.0000 C   0  0
   20.2458  -17.3666    0.0000 C   0  0
   20.7333  -17.6458    0.0000 C   0  0
   21.2208  -17.3625    0.0000 C   0  0
   20.2416  -16.8000    0.0000 O   0  0
   21.2166  -16.7958    0.0000 O   0  0
   21.2278  -19.1416    0.0000 O   0  0
   21.7083  -19.5875    0.0000 O   0  0
   23.9625  -18.9416    0.0000 O   0  0
   23.9625  -19.5875    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  2  0
  4  5  1  0
  5 23  1  0
  5  6  1  0
  5 24  1  0
M  END
> <Source_Id>
C12396

> <Synonyms>
Tetrangomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrangomycin

> <Canonical_Smiles>
CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c23

> <MMDid>
9225

> <Molecular_Formula>
C19H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.084125

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   22.8375  -17.8792    0.0000 C   0  0
   22.2750  -18.2042    0.0000 C   0  0
   22.2755  -18.8534    0.0000 C   0  0
   22.8384  -19.1775    0.0000 C   0  0
   23.4009  -18.8525    0.0000 C   0  0
   23.4005  -18.2034    0.0000 C   0  0
   21.7125  -17.2292    0.0000 C   0  0
   21.7125  -17.8792    0.0000 C   0  0
   22.8394  -17.2292    0.0000 C   0  0
   22.2759  -16.9000    0.0000 C   0  0
   19.7625  -17.8875    0.0000 C   0  0
   20.2500  -18.1625    0.0000 C   0  0
   20.7375  -17.8833    0.0000 C   0  0
   21.2250  -18.1625    0.0000 C   0  0
   19.7649  -17.2333    0.0000 C   0  0
   20.2458  -16.9500    0.0000 C   0  0
   20.7375  -17.2292    0.0000 C   0  0
   21.2250  -16.9458    0.0000 C   0  0
   20.2417  -16.3833    0.0000 O   0  0
   21.2208  -16.3792    0.0000 O   0  0
   21.2278  -18.7250    0.0000 O   0  0
   21.7083  -19.1708    0.0000 O   0  0
   23.9625  -19.1708    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  1  0
  4  5  1  0
  5 23  1  0
M  END
> <Source_Id>
C12397

> <Synonyms>
Tetrangulol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrangulol

> <Canonical_Smiles>
Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1

> <MMDid>
9226

> <Molecular_Formula>
C19H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.07356

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   22.8458  -17.5666    0.0000 C   0  0
   22.2792  -17.8958    0.0000 C   0  0
   22.2796  -18.5492    0.0000 C   0  0
   22.8468  -18.8733    0.0000 C   0  0
   23.4134  -18.5483    0.0000 C   0  0
   23.4130  -17.8950    0.0000 C   0  0
   21.7125  -16.9125    0.0000 C   0  0
   21.7125  -17.5666    0.0000 C   0  0
   22.8477  -16.9125    0.0000 C   0  0
   22.2801  -16.5833    0.0000 C   0  0
   19.7500  -17.5750    0.0000 C   0  0
   20.2375  -17.8541    0.0000 C   0  0
   20.7292  -17.5708    0.0000 C   0  0
   21.2208  -17.8541    0.0000 C   0  0
   19.7524  -16.9166    0.0000 C   0  0
   20.2333  -16.6333    0.0000 C   0  0
   20.7292  -16.9125    0.0000 C   0  0
   21.2208  -16.6291    0.0000 C   0  0
   20.2292  -16.0625    0.0000 O   0  0
   21.2167  -16.0583    0.0000 O   0  0
   21.2237  -18.4208    0.0000 O   0  0
   21.7083  -18.8666    0.0000 O   0  0
   23.9750  -18.8666    0.0000 C   0  0
   20.7220  -15.7714    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  1  0
  4  5  1  0
  5 23  1  0
  5  6  2  0
 19 24  1  0
M  END
> <Source_Id>
C12398

> <Synonyms>
8-O-Methyltetrangulol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-O-Methyltetrangulol

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12

> <MMDid>
9227

> <Molecular_Formula>
C20H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.08921

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   -0.8750    0.6709    0.0000 C   0  0
   -1.4375    0.3459    0.0000 C   0  0
   -1.4370   -0.3033    0.0000 C   0  0
   -0.8741   -0.6275    0.0000 C   0  0
   -0.3116   -0.3025    0.0000 C   0  0
   -0.3120    0.3467    0.0000 C   0  0
   -2.0000    1.3209    0.0000 C   0  0
   -2.0000    0.6709    0.0000 C   0  0
   -0.8731    1.3209    0.0000 C   0  0
   -1.4366    1.6500    0.0000 C   0  0
   -3.9500    0.6625    0.0000 C   0  0
   -3.4625    0.3875    0.0000 C   0  0
   -2.9750    0.6667    0.0000 C   0  0
   -2.4875    0.3875    0.0000 C   0  0
   -3.9476    1.3167    0.0000 C   0  0
   -3.4667    1.6000    0.0000 C   0  0
   -2.9750    1.3209    0.0000 C   0  0
   -2.4917    1.6042    0.0000 C   0  0
   -3.4708    2.1667    0.0000 O   0  0
   -2.4917    2.1709    0.0000 O   0  0
   -2.4847   -0.1750    0.0000 O   0  0
   -2.0042   -0.6208    0.0000 O   0  0
    0.2190   -0.6085    0.0000 C   0  0
    0.7458   -0.3000    0.0000 O   0  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  1  0
  4  5  1  0
  5  6  2  0
 11 12  1  0
  5 23  1  0
  6  1  1  0
 23 24  1  0
M  END
> <Source_Id>
C12399

> <Synonyms>
19-Hydroxytetrangulol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Hydroxytetrangulol

> <Canonical_Smiles>
OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1

> <MMDid>
9228

> <Molecular_Formula>
C19H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.068475

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   -0.8750    0.6709    0.0000 C   0  0
   -1.4375    0.3459    0.0000 C   0  0
   -1.4370   -0.3033    0.0000 C   0  0
   -0.8741   -0.6275    0.0000 C   0  0
   -0.3116   -0.3025    0.0000 C   0  0
   -0.3120    0.3467    0.0000 C   0  0
   -2.0000    1.3209    0.0000 C   0  0
   -2.0000    0.6709    0.0000 C   0  0
   -0.8731    1.3209    0.0000 C   0  0
   -1.4366    1.6500    0.0000 C   0  0
   -3.9500    0.6625    0.0000 C   0  0
   -3.4625    0.3875    0.0000 C   0  0
   -2.9750    0.6667    0.0000 C   0  0
   -2.4875    0.3875    0.0000 C   0  0
   -3.9476    1.3167    0.0000 C   0  0
   -3.4667    1.6000    0.0000 C   0  0
   -2.9750    1.3209    0.0000 C   0  0
   -2.4917    1.6042    0.0000 C   0  0
   -3.4708    2.1667    0.0000 O   0  0
   -2.4917    2.1709    0.0000 O   0  0
   -2.4847   -0.1750    0.0000 O   0  0
   -2.0042   -0.6208    0.0000 O   0  0
   -2.9822    2.4536    0.0000 C   0  0
    0.2190   -0.6085    0.0000 C   0  0
    0.7458   -0.3000    0.0000 O   0  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  1  0
  4  5  1  0
  5  6  2  0
 11 12  1  0
 19 23  1  0
  5 24  1  0
  6  1  1  0
 24 25  1  0
M  END
> <Source_Id>
C12400

> <Synonyms>
19-Hydroxy-8-O-methyltetrangulol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Hydroxy-8-O-methyltetrangulol

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12

> <MMDid>
9229

> <Molecular_Formula>
C20H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.084125

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    1.3666   -0.7625    0.0000 C   0  0
    0.8041   -1.0875    0.0000 C   0  0
    0.8046   -1.7367    0.0000 C   0  0
    1.3676   -2.0609    0.0000 C   0  0
    1.9301   -1.7359    0.0000 C   0  0
    1.9296   -1.0867    0.0000 C   0  0
    0.2416   -0.1125    0.0000 C   0  0
    0.2416   -0.7625    0.0000 C   0  0
    1.3685   -0.1125    0.0000 C   0  0  2  0  0  0
    0.8051    0.2167    0.0000 C   0  0  2  0  0  0
   -1.7084   -0.7708    0.0000 C   0  0
   -1.2209   -1.0458    0.0000 C   0  0
   -0.7334   -0.7667    0.0000 C   0  0
   -0.2459   -1.0458    0.0000 C   0  0
   -1.7060   -0.1167    0.0000 C   0  0
   -1.2250    0.1667    0.0000 C   0  0
   -0.7334   -0.1125    0.0000 C   0  0
   -0.2500    0.1708    0.0000 C   0  0
   -1.2292    0.7333    0.0000 O   0  0
   -0.2500    0.7375    0.0000 O   0  0
   -0.2430   -1.6083    0.0000 O   0  0
    0.2375   -2.0542    0.0000 O   0  0
   -0.7405    1.0203    0.0000 C   0  0
    0.8051    0.8292    0.0000 O   0  0
    1.9002    0.1916    0.0000 O   0  0
    2.4607   -2.0419    0.0000 C   0  0
    2.9875   -1.7333    0.0000 O   0  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  1  0
 14 21  2  0
 10  7  1  0
  3 22  1  0
  4  5  1  0
  5  6  2  0
 11 12  1  0
 19 23  1  0
  6  1  1  0
 10 24  1  1
 12 13  2  0
  9 25  1  6
  5 26  1  0
 13 14  1  0
 26 27  1  0
M  END
> <Source_Id>
C12401

> <Synonyms>
PD116740

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PD116740

> <Canonical_Smiles>
COc1cccc2C(=O)C3=C([C@@H](O)[C@H](O)c4cc(CO)cc(O)c34)C(=O)c12

> <MMDid>
9230

> <Molecular_Formula>
C20H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.089605

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    5.2125  -12.2124    0.0000 C   0  0
    4.6500  -12.5374    0.0000 C   0  0
    4.6505  -13.1908    0.0000 C   0  0
    5.2134  -13.5108    0.0000 C   0  0
    5.7759  -13.1900    0.0000 C   0  0  1  0  0  0
    5.7755  -12.5366    0.0000 C   0  0
    4.0875  -11.5583    0.0000 C   0  0
    4.0875  -12.2124    0.0000 C   0  0
    5.2144  -11.5583    0.0000 C   0  0
    4.6509  -11.2333    0.0000 C   0  0
    2.1333  -12.2166    0.0000 C   0  0
    2.6250  -12.4916    0.0000 C   0  0
    3.1125  -12.2166    0.0000 C   0  0
    3.6000  -12.4916    0.0000 C   0  0
    2.1357  -11.5666    0.0000 C   0  0
    2.6208  -11.2833    0.0000 C   0  0
    3.1125  -11.5624    0.0000 C   0  0
    3.5958  -11.2791    0.0000 C   0  0
    2.6167  -10.6708    0.0000 O   0  0
    3.5917  -10.6666    0.0000 O   0  0
    3.6028  -13.1083    0.0000 O   0  0
    4.1167  -13.4874    0.0000 O   0  0
    4.6458  -10.6208    0.0000 O   0  0
    6.4208  -13.1875    0.0000 O   0  0
    6.0958  -13.7458    0.0000 C   0  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  2  0
  4  5  1  0
  5  6  1  0
 11 12  1  0
 10 23  1  0
  5 24  1  1
  6  1  1  0
  5 25  1  6
M  END
> <Source_Id>
C12402

> <Synonyms>
Rabelomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rabelomycin

> <Canonical_Smiles>
C[C@]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23

> <MMDid>
9231

> <Molecular_Formula>
C19H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.07904

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    6.8760  -13.7317    0.0000 C   0  0  1  0  0  0
    7.5209  -13.7292    0.0000 O   0  0
    7.1959  -14.2875    0.0000 C   0  0
    2.1620  -10.8991    0.0000 C   0  0  2  0  0  0
    1.6348  -11.2110    0.0000 C   0  0  2  0  0  0
    1.6408  -11.8266    0.0000 C   0  0  1  0  0  0
    2.1754  -12.1246    0.0000 C   0  0
    2.7025  -11.8127    0.0000 C   0  0  1  0  0  0
    2.6951  -11.2028    0.0000 O   0  0
    3.2357  -12.1083    0.0000 C   0  0
    1.1142  -12.1394    0.0000 O   0  0
    1.1013  -10.9101    0.0000 O   0  0
    2.1902  -10.0908    0.0000 C   0  0
    6.3125  -12.7541    0.0000 C   0  0
    5.7500  -13.0791    0.0000 C   0  0
    5.7505  -13.7325    0.0000 C   0  0
    6.3135  -14.0525    0.0000 C   0  0
    6.8755  -13.0783    0.0000 C   0  0
    5.1875  -12.1000    0.0000 C   0  0
    5.1875  -12.7541    0.0000 C   0  0
    6.3144  -12.1000    0.0000 C   0  0
    5.7510  -11.7750    0.0000 C   0  0
    3.2334  -12.7583    0.0000 C   0  0
    3.7250  -13.0333    0.0000 C   0  0
    4.2125  -12.7583    0.0000 C   0  0
    4.7000  -13.0333    0.0000 C   0  0
    3.7209  -11.8250    0.0000 C   0  0
    4.2125  -12.1041    0.0000 C   0  0
    4.6959  -11.8208    0.0000 C   0  0
    3.7167  -11.2125    0.0000 O   0  0
    4.6917  -11.2083    0.0000 O   0  0
    4.7029  -13.6500    0.0000 O   0  0
    5.2167  -14.0291    0.0000 O   0  0
    5.7459  -11.1625    0.0000 O   0  0
  1  3  1  6
  1  2  1  1
  5  6  1  0
  5 12  1  6
  6  7  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  4 13  1  1
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 26 20  1  0
 23 10  2  0
 10 27  1  0
  8 10  1  1
 27 28  2  0
  4  5  1  0
 28 29  1  0
 29 19  1  0
 14 15  2  0
 27 30  1  0
 15 16  1  0
 29 31  2  0
 25 28  1  0
 16 17  1  0
 26 32  2  0
 17  1  1  0
 16 33  2  0
  1 18  1  0
 18 14  1  0
  6 11  1  1
 22 34  1  0
M  END
> <Source_Id>
C12403

> <Synonyms>
104-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
104-1

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4c(C(=O)c3c2O)c(O)cc5C[C@@](C)(O)CC(=O)c45

> <MMDid>
9232

> <Molecular_Formula>
C25H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.142035

$$$$

  SciTegic01210910582D

 33 37  0  0  1  0            999 V2000
    6.9385  -13.6192    0.0000 C   0  0  1  0  0  0
    7.5834  -13.6167    0.0000 O   0  0
    7.2584  -14.1750    0.0000 C   0  0
    2.2245  -10.7866    0.0000 C   0  0  2  0  0  0
    1.6974  -11.0985    0.0000 C   0  0  2  0  0  0
    1.7033  -11.7141    0.0000 C   0  0  1  0  0  0
    2.2379  -12.0121    0.0000 C   0  0
    2.7651  -11.7002    0.0000 C   0  0  1  0  0  0
    2.7576  -11.0903    0.0000 O   0  0
    3.2983  -11.9958    0.0000 C   0  0
    1.1767  -12.0269    0.0000 O   0  0
    1.1638  -10.7977    0.0000 O   0  0
    2.2194  -10.1741    0.0000 C   0  0
    6.3751  -12.6417    0.0000 C   0  0
    5.8126  -12.9667    0.0000 C   0  0
    5.8130  -13.6200    0.0000 C   0  0
    6.3760  -13.9400    0.0000 C   0  0
    6.9380  -12.9659    0.0000 C   0  0
    5.2501  -11.9875    0.0000 C   0  0
    5.2501  -12.6417    0.0000 C   0  0
    6.3769  -11.9875    0.0000 C   0  0
    5.8135  -11.6625    0.0000 C   0  0
    3.2959  -12.6458    0.0000 C   0  0
    3.7876  -12.9208    0.0000 C   0  0
    4.2751  -12.6458    0.0000 C   0  0
    4.7626  -12.9208    0.0000 C   0  0
    3.7834  -11.7125    0.0000 C   0  0
    4.2751  -11.9917    0.0000 C   0  0
    4.7584  -11.7083    0.0000 C   0  0
    3.7792  -11.1000    0.0000 O   0  0
    4.7542  -11.0958    0.0000 O   0  0
    4.7654  -13.5375    0.0000 O   0  0
    5.2792  -13.9167    0.0000 O   0  0
  1  2  1  1
  1  3  1  6
  6 11  1  1
  5  6  1  0
  5 12  1  6
  6  7  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  4 13  1  1
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 26 20  1  0
 23 10  2  0
 10 27  1  0
  8 10  1  1
 27 28  2  0
  4  5  1  0
 28 29  1  0
 29 19  1  0
 14 15  2  0
 27 30  1  0
 15 16  1  0
 29 31  2  0
 25 28  1  0
 16 17  1  0
 26 32  2  0
 17  1  1  0
 16 33  2  0
  1 18  1  0
 18 14  1  0
M  END
> <Source_Id>
C12404

> <Synonyms>
Urdamycinone B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urdamycinone B

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4c(ccc5C[C@@](C)(O)CC(=O)c45)C(=O)c3c2O

> <MMDid>
9233

> <Molecular_Formula>
C25H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.14712

$$$$

  SciTegic01210910582D

 41 46  0  0  1  0            999 V2000
    7.8759  -13.5776    0.0000 C   0  0  1  0  0  0
    8.5208  -13.5750    0.0000 O   0  0
    8.1958  -14.1334    0.0000 C   0  0
    0.5215  -11.0677    0.0000 C   0  0  1  0  0  0
    0.5215  -11.6802    0.0000 C   0  0
    1.0543  -11.9885    0.0000 C   0  0
    1.5830  -11.6802    0.0000 C   0  0  1  0  0  0
    1.5830  -11.0677    0.0000 O   0  0
    1.0543  -10.7635    0.0000 C   0  0  1  0  0  0
    1.0554  -10.1510    0.0000 C   0  0
   -0.0082  -10.7601    0.0000 O   0  0
    2.1141  -11.9853    0.0000 O   0  0
    3.1619  -10.7450    0.0000 C   0  0  2  0  0  0
    2.6348  -11.0569    0.0000 C   0  0  2  0  0  0
    2.6407  -11.6725    0.0000 C   0  0  1  0  0  0
    3.1753  -11.9705    0.0000 C   0  0
    3.7025  -11.6586    0.0000 C   0  0  1  0  0  0
    3.6950  -11.0487    0.0000 O   0  0
    4.2357  -11.9542    0.0000 C   0  0
    2.1012  -10.7560    0.0000 O   0  0
    3.1568  -10.1325    0.0000 C   0  0
    7.3125  -12.6000    0.0000 C   0  0
    6.7500  -12.9250    0.0000 C   0  0
    6.7504  -13.5784    0.0000 C   0  0
    7.3134  -13.8984    0.0000 C   0  0
    7.8754  -12.9242    0.0000 C   0  0
    6.1875  -11.9459    0.0000 C   0  0
    6.1875  -12.6000    0.0000 C   0  0
    7.3143  -11.9459    0.0000 C   0  0
    6.7509  -11.6209    0.0000 C   0  0
    4.2333  -12.6042    0.0000 C   0  0
    4.7250  -12.8792    0.0000 C   0  0
    5.2125  -12.6042    0.0000 C   0  0
    5.7000  -12.8792    0.0000 C   0  0
    4.7208  -11.6709    0.0000 C   0  0
    5.2125  -11.9500    0.0000 C   0  0
    5.6958  -11.6667    0.0000 C   0  0
    4.7166  -11.0584    0.0000 O   0  0
    5.6916  -11.0542    0.0000 O   0  0
    5.7028  -13.4959    0.0000 O   0  0
    6.2166  -13.8750    0.0000 O   0  0
  1  3  1  6
  1  2  1  1
  8  9  1  0
  9  4  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25  1  1  0
  1 26  1  0
 26 22  1  0
  9 10  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 29 30  2  0
 30 27  1  0
 16 17  1  0
 17 18  1  0
 31 32  1  0
 18 13  1  0
 32 33  2  0
  4  5  1  0
 33 34  1  0
 34 28  1  0
 31 19  2  0
 17 19  1  1
 19 35  1  0
 15 12  1  1
 35 36  2  0
  4 11  1  6
 36 37  1  0
 37 27  1  0
 14 20  1  6
 35 38  1  0
  5  6  1  0
 37 39  2  0
 33 36  1  0
 13 21  1  1
 34 40  2  0
  7 12  1  1
 24 41  2  0
  6  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C12405

> <Synonyms>
100-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
100-1

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]2C[C@@H](O[C@H](C)[C@H]2O)c3ccc4C(=O)c5c(ccc6C[C@@](C)(O)CC(=O)c56)C(=O)c4c3O

> <MMDid>
9234

> <Molecular_Formula>
C31H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.2152

$$$$

  SciTegic01210910582D

 50 56  0  0  1  0            999 V2000
    9.1541  -14.7167    0.0000 C   0  0
    8.8333  -14.1583    0.0000 C   0  0  2  0  0  0
    9.4791  -14.1584    0.0000 O   0  0
   -0.1236  -10.1342    0.0000 C   0  0  2  0  0  0
   -0.6507  -10.4461    0.0000 C   0  0  2  0  0  0
   -0.6447  -11.0617    0.0000 C   0  0  1  0  0  0
   -0.1101  -11.3597    0.0000 C   0  0
    0.4170  -11.0478    0.0000 C   0  0  1  0  0  0
    0.4096  -10.4379    0.0000 O   0  0
    0.9502  -11.3434    0.0000 O   0  0
   -1.1713  -11.3745    0.0000 O   0  0
   -1.1842  -10.1453    0.0000 O   0  0
   -0.1286   -9.5217    0.0000 C   0  0
    1.4799  -11.6510    0.0000 C   0  0  1  0  0  0
    1.4799  -12.2635    0.0000 C   0  0
    2.0127  -12.5718    0.0000 C   0  0
    2.5414  -12.2635    0.0000 C   0  0  1  0  0  0
    2.5414  -11.6510    0.0000 O   0  0
    2.0127  -11.3468    0.0000 C   0  0  1  0  0  0
    2.0138  -10.7343    0.0000 C   0  0
    3.0725  -12.5686    0.0000 O   0  0
    4.1203  -11.3283    0.0000 C   0  0  2  0  0  0
    3.5932  -11.6402    0.0000 C   0  0  2  0  0  0
    3.5991  -12.2558    0.0000 C   0  0  1  0  0  0
    4.1337  -12.5538    0.0000 C   0  0
    4.6609  -12.2419    0.0000 C   0  0  1  0  0  0
    4.6534  -11.6320    0.0000 O   0  0
    5.1941  -12.5375    0.0000 C   0  0
    3.0596  -11.3393    0.0000 O   0  0
    4.1152  -10.7158    0.0000 C   0  0
    8.2709  -13.1833    0.0000 C   0  0
    7.7084  -13.5083    0.0000 C   0  0
    7.7088  -14.1617    0.0000 C   0  0
    8.2718  -14.4817    0.0000 C   0  0
    8.8338  -13.5075    0.0000 C   0  0
    7.1459  -12.5292    0.0000 C   0  0
    7.1459  -13.1833    0.0000 C   0  0
    8.2727  -12.5292    0.0000 C   0  0
    7.7093  -12.2042    0.0000 C   0  0
    5.1917  -13.1875    0.0000 C   0  0
    5.6834  -13.4625    0.0000 C   0  0
    6.1709  -13.1875    0.0000 C   0  0
    6.6584  -13.4625    0.0000 C   0  0
    5.6792  -12.2542    0.0000 C   0  0
    6.1709  -12.5333    0.0000 C   0  0
    6.6542  -12.2500    0.0000 C   0  0
    5.6750  -11.6417    0.0000 O   0  0
    6.6500  -11.6375    0.0000 O   0  0
    6.6612  -14.0792    0.0000 O   0  0
    7.1750  -14.4583    0.0000 O   0  0
  2  3  1  1
  2  1  1  6
 26 28  1  1
 24 21  1  1
  8 10  1  1
 23 29  1  6
  4  5  1  0
 22 30  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
  2 35  1  0
 35 31  1  0
  6 11  1  1
 19 20  1  6
 14 10  1  6
  5  6  1  0
 36 37  2  0
 37 32  1  0
 31 38  1  0
 38 39  2  0
 39 36  1  0
 17 21  1  1
  5 12  1  6
 40 41  1  0
  6  7  1  0
 41 42  2  0
  4 13  1  1
 42 43  1  0
 43 37  1  0
 40 28  2  0
  7  8  1  0
 28 44  1  0
  8  9  1  0
 44 45  2  0
  9  4  1  0
 45 46  1  0
 46 36  1  0
 22 23  1  0
 44 47  1  0
 23 24  1  0
 46 48  2  0
 42 45  1  0
 24 25  1  0
 43 49  2  0
 25 26  1  0
 33 50  2  0
 26 27  1  0
 27 22  1  0
M  END
> <Source_Id>
C12406

> <Synonyms>
Urdamycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urdamycin B

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)O[C@@H]3C[C@@H](O[C@H](C)[C@H]3O)c4ccc5C(=O)c6c(ccc7C[C@@](C)(O)CC(=O)c67)C(=O)c5c4O

> <MMDid>
9235

> <Molecular_Formula>
C37H44O13

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.278195

$$$$

  SciTegic01210910582D

 34 38  0  0  1  0            999 V2000
    7.4343  -13.6025    0.0000 O   0  0
    6.7885  -13.6025    0.0000 C   0  0  1  0  0  0
    7.1093  -14.1608    0.0000 C   0  0
    2.0745  -10.7699    0.0000 C   0  0  2  0  0  0
    1.5473  -11.0818    0.0000 C   0  0  2  0  0  0
    1.5533  -11.6974    0.0000 C   0  0  1  0  0  0
    2.0879  -11.9954    0.0000 C   0  0
    2.6150  -11.6835    0.0000 C   0  0  1  0  0  0
    2.6076  -11.0736    0.0000 O   0  0
    3.1482  -11.9792    0.0000 C   0  0
    1.0267  -12.0102    0.0000 O   0  0
    1.0138  -10.7810    0.0000 O   0  0
    2.0694  -10.1575    0.0000 C   0  0
    6.2250  -12.6250    0.0000 C   0  0
    5.6625  -12.9500    0.0000 C   0  0
    5.6630  -13.6034    0.0000 C   0  0
    6.2260  -13.9234    0.0000 C   0  0
    6.7880  -12.9492    0.0000 C   0  0
    5.1000  -11.9708    0.0000 C   0  0
    5.1000  -12.6250    0.0000 C   0  0
    6.2269  -11.9708    0.0000 C   0  0
    5.6635  -11.6458    0.0000 C   0  0
    3.1459  -12.6292    0.0000 C   0  0
    3.6375  -12.9042    0.0000 C   0  0
    4.1250  -12.6292    0.0000 C   0  0
    4.6125  -12.9042    0.0000 C   0  0
    3.6334  -11.6958    0.0000 C   0  0
    4.1250  -11.9750    0.0000 C   0  0
    4.6084  -11.6917    0.0000 C   0  0
    3.6292  -11.0833    0.0000 O   0  0
    4.6042  -11.0792    0.0000 O   0  0
    4.6154  -13.5208    0.0000 O   0  0
    5.1292  -13.9000    0.0000 O   0  0
    6.7875  -11.6417    0.0000 O   0  0
  2  1  1  1
  2  3  1  6
  5  6  1  0
  5 12  1  6
  6  7  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  4 13  1  1
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 26 20  1  0
 23 10  2  0
 10 27  1  0
  8 10  1  1
 27 28  2  0
  4  5  1  0
 28 29  1  0
 29 19  1  0
 14 15  2  0
 27 30  1  0
 15 16  1  0
 29 31  2  0
 25 28  1  0
 16 17  1  0
 26 32  2  0
 17  2  1  0
 16 33  2  0
  2 18  1  0
 18 14  1  0
  6 11  1  1
 21 34  1  0
M  END
> <Source_Id>
C12407

> <Synonyms>
104-2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
104-2

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4c(cc(O)c5C[C@@](C)(O)CC(=O)c45)C(=O)c3c2O

> <MMDid>
9236

> <Molecular_Formula>
C25H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.142035

$$$$

  SciTegic01210910582D

 43 48  0  0  1  0            999 V2000
    7.5425  -12.8109    0.0000 O   0  0
    6.8967  -12.8108    0.0000 C   0  0  1  0  0  0
    7.2175  -13.3692    0.0000 C   0  0
    2.1827   -9.9782    0.0000 C   0  0  2  0  0  0
    1.6556  -10.2901    0.0000 C   0  0  2  0  0  0
    1.6616  -10.9057    0.0000 C   0  0  1  0  0  0
    2.1962  -11.2037    0.0000 C   0  0
    2.7233  -10.8918    0.0000 C   0  0  1  0  0  0
    2.7158  -10.2819    0.0000 O   0  0
    3.2565  -11.1875    0.0000 C   0  0
    1.1350  -11.2185    0.0000 O   0  0
    1.1220   -9.9893    0.0000 O   0  0
    2.1777   -9.3658    0.0000 C   0  0
    6.3333  -11.8333    0.0000 C   0  0  1  0  0  0
    5.7708  -12.1583    0.0000 C   0  0  2  0  0  0
    5.7713  -12.8117    0.0000 C   0  0
    6.3342  -13.1317    0.0000 C   0  0
    6.8963  -12.1575    0.0000 C   0  0
    5.2083  -11.1791    0.0000 C   0  0
    5.2083  -11.8333    0.0000 C   0  0
    6.3352  -11.1791    0.0000 C   0  0
    5.7717  -10.8541    0.0000 C   0  0
    3.2541  -11.8375    0.0000 C   0  0
    3.7458  -12.1125    0.0000 C   0  0
    4.2333  -11.8375    0.0000 C   0  0
    4.7208  -12.1125    0.0000 C   0  0
    3.7416  -10.9041    0.0000 C   0  0
    4.2333  -11.1833    0.0000 C   0  0
    4.7166  -10.9000    0.0000 C   0  0
    3.7375  -10.2916    0.0000 O   0  0
    4.7125  -10.2875    0.0000 O   0  0
    4.7236  -12.7291    0.0000 O   0  0
    5.2375  -13.1083    0.0000 O   0  0
    6.8625  -11.5250    0.0000 O   0  0
    4.4208  -13.5291    0.0000 O   0  0
    2.8291  -13.8375    0.0000 C   0  0  1  0  0  0
    2.8291  -14.4500    0.0000 C   0  0  2  0  0  0
    3.3620  -14.7583    0.0000 C   0  0
    3.8907  -14.4500    0.0000 C   0  0
    3.8907  -13.8375    0.0000 C   0  0  1  0  0  0
    3.3620  -13.5333    0.0000 O   0  0
    2.2985  -14.7560    0.0000 O   0  0
    2.2994  -13.5299    0.0000 C   0  0
  2  1  1  1
  2  3  1  6
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 26 20  1  0
 23 10  2  0
 10 27  1  0
  8 10  1  1
 27 28  2  0
  4  5  1  0
 28 29  1  0
 29 19  1  0
 14 15  1  0
 27 30  1  0
 15 16  1  0
 29 31  2  0
 25 28  1  0
 16 17  1  0
 26 32  2  0
 17  2  1  0
 16 33  2  0
  2 18  1  0
 18 14  1  0
  6 11  1  1
 14 34  1  1
  5  6  1  0
 15 35  1  1
  5 12  1  6
  6  7  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 35  1  1
 22 19  1  0
 37 42  1  6
  4 13  1  1
 36 43  1  6
M  END
> <Source_Id>
C12408

> <Synonyms>
100-2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
100-2

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC4=C3C(=O)c5ccc([C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)c(O)c5C4=O

> <MMDid>
9237

> <Molecular_Formula>
C31H36O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.22068

$$$$

  SciTegic01210910582D

 51 57  0  0  1  0            999 V2000
    9.6426  -14.2275    0.0000 O   0  0
    8.9968  -14.2275    0.0000 C   0  0  1  0  0  0
    9.3176  -14.7859    0.0000 C   0  0
    0.0389  -10.2008    0.0000 C   0  0  2  0  0  0
   -0.4882  -10.5127    0.0000 C   0  0  2  0  0  0
   -0.4823  -11.1283    0.0000 C   0  0  1  0  0  0
    0.0523  -11.4263    0.0000 C   0  0
    0.5795  -11.1144    0.0000 C   0  0  1  0  0  0
    0.5720  -10.5045    0.0000 O   0  0
    1.1127  -11.4101    0.0000 O   0  0
   -1.0089  -11.4411    0.0000 O   0  0
   -1.0218  -10.2119    0.0000 O   0  0
    0.0339   -9.5884    0.0000 C   0  0
    1.6424  -11.7176    0.0000 C   0  0  1  0  0  0
    1.6424  -12.3301    0.0000 C   0  0
    2.1752  -12.6385    0.0000 C   0  0
    2.7039  -12.3301    0.0000 C   0  0  1  0  0  0
    2.7039  -11.7176    0.0000 O   0  0
    2.1752  -11.4135    0.0000 C   0  0  1  0  0  0
    2.1762  -10.8010    0.0000 C   0  0
    3.2350  -12.6352    0.0000 O   0  0
    4.2828  -11.3949    0.0000 C   0  0  2  0  0  0
    3.7556  -11.7068    0.0000 C   0  0  2  0  0  0
    3.7616  -12.3224    0.0000 C   0  0  1  0  0  0
    4.2962  -12.6204    0.0000 C   0  0
    4.8233  -12.3085    0.0000 C   0  0  1  0  0  0
    4.8159  -11.6986    0.0000 O   0  0
    5.3565  -12.6041    0.0000 C   0  0
    3.2221  -11.4060    0.0000 O   0  0
    4.2777  -10.7824    0.0000 C   0  0
    8.4333  -13.2500    0.0000 C   0  0
    7.8708  -13.5750    0.0000 C   0  0
    7.8713  -14.2283    0.0000 C   0  0
    8.4343  -14.5483    0.0000 C   0  0
    8.9963  -13.5742    0.0000 C   0  0
    7.3083  -12.5958    0.0000 C   0  0
    7.3083  -13.2500    0.0000 C   0  0
    8.4352  -12.5958    0.0000 C   0  0
    7.8718  -12.2708    0.0000 C   0  0
    5.3542  -13.2541    0.0000 C   0  0
    5.8458  -13.5291    0.0000 C   0  0
    6.3333  -13.2541    0.0000 C   0  0
    6.8208  -13.5291    0.0000 C   0  0
    5.8417  -12.3208    0.0000 C   0  0
    6.3333  -12.6000    0.0000 C   0  0
    6.8167  -12.3166    0.0000 C   0  0
    5.8375  -11.7083    0.0000 O   0  0
    6.8125  -11.7041    0.0000 O   0  0
    6.8237  -14.1458    0.0000 O   0  0
    7.3375  -14.5250    0.0000 O   0  0
    8.9958  -12.2666    0.0000 O   0  0
  2  1  1  1
  2  3  1  6
 26 28  1  1
 24 21  1  1
  8 10  1  1
 23 29  1  6
  4  5  1  0
 22 30  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
  2 35  1  0
 35 31  1  0
  6 11  1  1
 19 20  1  6
 14 10  1  6
  5  6  1  0
 36 37  2  0
 37 32  1  0
 31 38  1  0
 38 39  2  0
 39 36  1  0
 17 21  1  1
  5 12  1  6
 40 41  1  0
  6  7  1  0
 41 42  2  0
  4 13  1  1
 42 43  1  0
 43 37  1  0
 40 28  2  0
  7  8  1  0
 28 44  1  0
  8  9  1  0
 44 45  2  0
  9  4  1  0
 45 46  1  0
 46 36  1  0
 22 23  1  0
 44 47  1  0
 23 24  1  0
 46 48  2  0
 42 45  1  0
 24 25  1  0
 43 49  2  0
 25 26  1  0
 33 50  2  0
 26 27  1  0
 27 22  1  0
 38 51  1  0
M  END
> <Source_Id>
C12409

> <Synonyms>
124-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
124-1

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)O[C@@H]3C[C@@H](O[C@H](C)[C@H]3O)c4ccc5C(=O)c6c(cc(O)c7C[C@@](C)(O)CC(=O)c67)C(=O)c5c4O

> <MMDid>
9238

> <Molecular_Formula>
C37H44O14

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.27311

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
    7.5634  -13.6359    0.0000 O   0  0
    6.9176  -13.6359    0.0000 C   0  0  1  0  0  0
    7.2384  -14.1942    0.0000 C   0  0
    2.2036  -10.8033    0.0000 C   0  0  2  0  0  0
    1.6764  -11.1152    0.0000 C   0  0  2  0  0  0
    1.6824  -11.7308    0.0000 C   0  0  1  0  0  0
    2.2170  -12.0288    0.0000 C   0  0
    2.7441  -11.7169    0.0000 C   0  0  1  0  0  0
    2.7367  -11.1070    0.0000 O   0  0
    3.2773  -12.0125    0.0000 C   0  0
    1.1558  -12.0436    0.0000 O   0  0
    1.1429  -10.8143    0.0000 O   0  0
    2.1985  -10.1908    0.0000 C   0  0
    6.3541  -12.6583    0.0000 C   0  0  1  0  0  0
    5.7916  -12.9833    0.0000 C   0  0  2  0  0  0
    5.7921  -13.6367    0.0000 C   0  0
    6.3551  -13.9567    0.0000 C   0  0
    6.9171  -12.9825    0.0000 C   0  0
    5.2291  -12.0042    0.0000 C   0  0
    5.2291  -12.6583    0.0000 C   0  0
    6.3560  -12.0042    0.0000 C   0  0
    5.7926  -11.6792    0.0000 C   0  0  1  0  0  0
    3.2750  -12.6625    0.0000 C   0  0
    3.7666  -12.9375    0.0000 C   0  0
    4.2541  -12.6625    0.0000 C   0  0
    4.7416  -12.9375    0.0000 C   0  0
    3.7625  -11.7292    0.0000 C   0  0
    4.2541  -12.0083    0.0000 C   0  0
    4.7375  -11.7250    0.0000 C   0  0
    3.7583  -11.1167    0.0000 O   0  0
    4.7333  -11.1125    0.0000 O   0  0
    4.7445  -13.5542    0.0000 O   0  0
    5.2583  -13.9333    0.0000 O   0  0
    5.7926  -11.0667    0.0000 O   0  0
    6.8833  -12.3500    0.0000 O   0  0
    5.2583  -13.2875    0.0000 O   0  0
  2  1  1  1
  2  3  1  6
  6  7  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  1  0
 22 19  1  0
  4 13  1  1
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 26 20  1  0
 23 10  2  0
 10 27  1  0
  8 10  1  1
 27 28  2  0
  4  5  1  0
 28 29  1  0
 29 19  1  0
 14 15  1  0
 27 30  1  0
 15 16  1  0
 29 31  2  0
 25 28  1  0
 16 17  1  0
 26 32  2  0
 17  2  1  0
 16 33  2  0
  2 18  1  0
 18 14  1  0
  6 11  1  1
 22 34  1  6
  5  6  1  0
 14 35  1  1
  5 12  1  6
 15 36  1  1
M  END
> <Source_Id>
C12410

> <Synonyms>
Urdamycinone F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urdamycinone F

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)C4=C([C@H](O)C[C@]5(O)C[C@@](C)(O)CC(=O)[C@]45O)C(=O)c3c2O

> <MMDid>
9239

> <Molecular_Formula>
C25H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.163165

$$$$

  SciTegic01210910582D

 61 68  0  0  1  0            999 V2000
    9.6842  -13.5318    0.0000 O   0  0
    9.0384  -13.5317    0.0000 C   0  0  1  0  0  0
    9.3592  -14.0901    0.0000 C   0  0
    0.0805   -9.5050    0.0000 C   0  0  2  0  0  0
   -0.4466   -9.8169    0.0000 C   0  0  2  0  0  0
   -0.4407  -10.4325    0.0000 C   0  0  1  0  0  0
    0.0939  -10.7305    0.0000 C   0  0
    0.6211  -10.4186    0.0000 C   0  0  1  0  0  0
    0.6136   -9.8087    0.0000 O   0  0
    1.1543  -10.7142    0.0000 O   0  0
   -0.9673  -10.7453    0.0000 O   0  0
   -0.9802   -9.5161    0.0000 O   0  0
    0.0755   -8.8925    0.0000 C   0  0
    1.6840  -11.0218    0.0000 C   0  0  1  0  0  0
    1.6840  -11.6343    0.0000 C   0  0
    2.2168  -11.9426    0.0000 C   0  0
    2.7455  -11.6343    0.0000 C   0  0  1  0  0  0
    2.7455  -11.0218    0.0000 O   0  0
    2.2168  -10.7176    0.0000 C   0  0  1  0  0  0
    2.2178  -10.1051    0.0000 C   0  0
    3.2766  -11.9394    0.0000 O   0  0
    4.3244  -10.6991    0.0000 C   0  0  2  0  0  0
    3.7972  -11.0110    0.0000 C   0  0  2  0  0  0
    3.8032  -11.6266    0.0000 C   0  0  1  0  0  0
    4.3378  -11.9246    0.0000 C   0  0
    4.8649  -11.6127    0.0000 C   0  0  1  0  0  0
    4.8575  -11.0028    0.0000 O   0  0
    5.3981  -11.9083    0.0000 C   0  0
    3.2637  -10.7101    0.0000 O   0  0
    4.3193  -10.0866    0.0000 C   0  0
    8.4749  -12.5541    0.0000 C   0  0  1  0  0  0
    7.9124  -12.8791    0.0000 C   0  0  2  0  0  0
    7.9129  -13.5325    0.0000 C   0  0
    8.4759  -13.8525    0.0000 C   0  0
    9.0379  -12.8783    0.0000 C   0  0
    7.3499  -11.9000    0.0000 C   0  0
    7.3499  -12.5541    0.0000 C   0  0
    8.4768  -11.9000    0.0000 C   0  0
    7.9134  -11.5750    0.0000 C   0  0  1  0  0  0
    5.3958  -12.5583    0.0000 C   0  0
    5.8874  -12.8333    0.0000 C   0  0
    6.3749  -12.5583    0.0000 C   0  0
    6.8624  -12.8333    0.0000 C   0  0
    5.8833  -11.6250    0.0000 C   0  0
    6.3749  -11.9041    0.0000 C   0  0
    6.8583  -11.6208    0.0000 C   0  0
    5.8791  -11.0125    0.0000 O   0  0
    6.8541  -11.0083    0.0000 O   0  0
    6.8653  -13.4500    0.0000 O   0  0
    7.3791  -13.8291    0.0000 O   0  0
    7.9134  -10.9625    0.0000 O   0  0
    9.0041  -12.2458    0.0000 O   0  0
    6.5958  -14.0000    0.0000 O   0  0
    5.0041  -14.3083    0.0000 C   0  0  1  0  0  0
    5.0041  -14.9208    0.0000 C   0  0  2  0  0  0
    5.5370  -15.2291    0.0000 C   0  0
    6.0656  -14.9208    0.0000 C   0  0
    6.0656  -14.3083    0.0000 C   0  0  1  0  0  0
    5.5370  -14.0041    0.0000 O   0  0
    4.4735  -15.2268    0.0000 O   0  0
    4.4744  -14.0007    0.0000 C   0  0
  2  1  1  1
  2  3  1  6
 18 19  1  0
 19 14  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
  2 35  1  0
 35 31  1  0
  6 11  1  1
 19 20  1  6
 14 10  1  6
  5  6  1  0
 36 37  2  0
 37 32  1  0
 31 38  1  0
 38 39  1  0
 39 36  1  0
 17 21  1  1
  5 12  1  6
 40 41  1  0
  6  7  1  0
 41 42  2  0
  4 13  1  1
 42 43  1  0
 43 37  1  0
 40 28  2  0
  7  8  1  0
 28 44  1  0
  8  9  1  0
 44 45  2  0
  9  4  1  0
 45 46  1  0
 46 36  1  0
 22 23  1  0
 44 47  1  0
 23 24  1  0
 46 48  2  0
 42 45  1  0
 24 25  1  0
 43 49  2  0
 25 26  1  0
 33 50  2  0
 26 27  1  0
 27 22  1  0
 39 51  1  6
 26 28  1  1
 31 52  1  1
 24 21  1  1
 32 53  1  1
  8 10  1  1
 23 29  1  6
  4  5  1  0
 22 30  1  1
 14 15  1  0
 15 16  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 58 53  1  1
 16 17  1  0
 55 60  1  6
 17 18  1  0
 54 61  1  6
M  END
> <Source_Id>
C12411

> <Synonyms>
Urdamycin F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urdamycin F

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C[C@@H](O)C4=C3C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O

> <MMDid>
9240

> <Molecular_Formula>
C43H58O18

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.36232

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
    7.5634  -13.6317    0.0000 O   0  0
    6.9176  -13.6317    0.0000 C   0  0  1  0  0  0
    7.2384  -14.1900    0.0000 C   0  0
    2.2036  -10.7991    0.0000 C   0  0  2  0  0  0
    1.6765  -11.1110    0.0000 C   0  0  2  0  0  0
    1.6824  -11.7266    0.0000 C   0  0  1  0  0  0
    2.2170  -12.0246    0.0000 C   0  0
    2.7442  -11.7127    0.0000 C   0  0  1  0  0  0
    2.7367  -11.1028    0.0000 O   0  0
    3.2774  -12.0083    0.0000 C   0  0
    1.1558  -12.0394    0.0000 O   0  0
    1.1429  -10.8102    0.0000 O   0  0
    2.1985  -10.1866    0.0000 C   0  0
    6.3542  -12.6542    0.0000 C   0  0  1  0  0  0
    5.7917  -12.9792    0.0000 C   0  0  2  0  0  0
    5.7921  -13.6325    0.0000 C   0  0
    6.3551  -13.9525    0.0000 C   0  0
    6.9171  -12.9784    0.0000 C   0  0
    5.2292  -12.0000    0.0000 C   0  0
    5.2292  -12.6542    0.0000 C   0  0
    6.3560  -12.0000    0.0000 C   0  0
    5.7926  -11.6750    0.0000 C   0  0
    3.2750  -12.6583    0.0000 C   0  0
    3.7667  -12.9333    0.0000 C   0  0
    4.2542  -12.6583    0.0000 C   0  0
    4.7417  -12.9333    0.0000 C   0  0
    3.7625  -11.7250    0.0000 C   0  0
    4.2542  -12.0042    0.0000 C   0  0
    4.7375  -11.7208    0.0000 C   0  0
    3.7583  -11.1125    0.0000 O   0  0
    4.7333  -11.1083    0.0000 O   0  0
    4.7445  -13.5500    0.0000 O   0  0
    5.2583  -13.9292    0.0000 O   0  0
    6.8833  -12.3458    0.0000 O   0  0
    5.2583  -13.2833    0.0000 O   0  0
  2  3  1  6
  2  1  1  1
  5 12  1  6
  6  7  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  4 13  1  1
  7  8  1  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 26 20  1  0
 23 10  2  0
 10 27  1  0
  8 10  1  1
 27 28  2  0
  4  5  1  0
 28 29  1  0
 29 19  1  0
 14 15  1  0
 27 30  1  0
 15 16  1  0
 29 31  2  0
 25 28  1  0
 16 17  1  0
 26 32  2  0
 17  2  1  0
 16 33  2  0
  2 18  1  0
 18 14  1  0
  6 11  1  1
 14 34  1  1
  5  6  1  0
 15 35  1  1
M  END
> <Source_Id>
C12412

> <Synonyms>
Aquayamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aquayamycin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)C4=C(C=C[C@]5(O)C[C@@](C)(O)CC(=O)[C@]45O)C(=O)c3c2O

> <MMDid>
9241

> <Molecular_Formula>
C25H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.1526

$$$$

  SciTegic01210910582D

 60 67  0  0  1  0            999 V2000
    8.7601  -13.1586    0.0000 O   0  0
    8.1143  -13.1585    0.0000 C   0  0  1  0  0  0
    8.4351  -13.7169    0.0000 C   0  0
    0.8132   -9.8767    0.0000 C   0  0  2  0  0  0
    0.3836  -10.1309    0.0000 C   0  0  2  0  0  0
    0.3884  -10.6326    0.0000 C   0  0  1  0  0  0
    0.8242  -10.8755    0.0000 C   0  0
    1.2539  -10.6213    0.0000 C   0  0  1  0  0  0
    1.2477  -10.1242    0.0000 O   0  0
    1.6884  -10.8622    0.0000 O   0  0
   -0.0408  -10.8876    0.0000 O   0  0
   -0.0513   -9.8856    0.0000 O   0  0
    0.8092   -9.3775    0.0000 C   0  0
    2.1202  -11.1129    0.0000 C   0  0  1  0  0  0
    2.1202  -11.6121    0.0000 C   0  0
    2.5544  -11.8634    0.0000 C   0  0
    2.9853  -11.6121    0.0000 C   0  0  1  0  0  0
    2.9853  -11.1129    0.0000 O   0  0
    2.5544  -10.8650    0.0000 C   0  0  1  0  0  0
    2.5552  -10.3658    0.0000 C   0  0
    3.4182  -11.8607    0.0000 O   0  0
    4.2722  -10.8498    0.0000 C   0  0  2  0  0  0
    3.8425  -11.1040    0.0000 C   0  0  2  0  0  0
    3.8474  -11.6058    0.0000 C   0  0  1  0  0  0
    4.2831  -11.8487    0.0000 C   0  0
    4.7127  -11.5945    0.0000 C   0  0  1  0  0  0
    4.7067  -11.0974    0.0000 O   0  0
    5.1473  -11.8355    0.0000 C   0  0
    3.4077  -10.8589    0.0000 O   0  0
    4.2680  -10.3507    0.0000 C   0  0
    7.6550  -12.3618    0.0000 C   0  0  1  0  0  0
    7.1965  -12.6267    0.0000 C   0  0  2  0  0  0
    7.1969  -13.1592    0.0000 C   0  0
    7.6558  -13.4201    0.0000 C   0  0
    8.1138  -12.6260    0.0000 C   0  0
    6.7381  -11.8286    0.0000 C   0  0
    6.7381  -12.3618    0.0000 C   0  0
    7.6565  -11.8286    0.0000 C   0  0
    7.1973  -11.5637    0.0000 C   0  0
    5.1454  -12.3652    0.0000 C   0  0
    5.5461  -12.5894    0.0000 C   0  0
    5.9434  -12.3652    0.0000 C   0  0
    6.3407  -12.5894    0.0000 C   0  0
    5.5427  -11.6045    0.0000 C   0  0
    5.9434  -11.8320    0.0000 C   0  0
    6.3374  -11.6011    0.0000 C   0  0
    5.5393  -11.1053    0.0000 O   0  0
    6.3340  -11.1019    0.0000 O   0  0
    6.3431  -13.0919    0.0000 O   0  0
    6.7619  -13.4010    0.0000 O   0  0
    8.0863  -12.1105    0.0000 O   0  0
    6.0962  -13.7439    0.0000 O   0  0
    4.7990  -13.9953    0.0000 C   0  0  1  0  0  0
    4.7990  -14.4945    0.0000 C   0  0  2  0  0  0
    5.2333  -14.7458    0.0000 C   0  0
    5.6642  -14.4945    0.0000 C   0  0
    5.6642  -13.9953    0.0000 C   0  0  1  0  0  0
    5.2333  -13.7474    0.0000 O   0  0
    4.3665  -14.7439    0.0000 O   0  0
    4.3673  -13.7446    0.0000 C   0  0
  2  1  1  1
  2  3  1  6
 17 18  1  0
 18 19  1  0
 19 14  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
  2 35  1  0
 35 31  1  0
  6 11  1  1
 19 20  1  6
 14 10  1  6
  5  6  1  0
 36 37  2  0
 37 32  1  0
 31 38  1  0
 38 39  2  0
 39 36  1  0
 17 21  1  1
  5 12  1  6
 40 41  1  0
  6  7  1  0
 41 42  2  0
  4 13  1  1
 42 43  1  0
 43 37  1  0
 40 28  2  0
  7  8  1  0
 28 44  1  0
  8  9  1  0
 44 45  2  0
  9  4  1  0
 45 46  1  0
 46 36  1  0
 22 23  1  0
 44 47  1  0
 23 24  1  0
 46 48  2  0
 42 45  1  0
 24 25  1  0
 43 49  2  0
 25 26  1  0
 33 50  2  0
 26 27  1  0
 27 22  1  0
 31 51  1  1
 26 28  1  1
 32 52  1  1
 24 21  1  1
  8 10  1  1
 23 29  1  6
  4  5  1  0
 22 30  1  1
 14 15  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 57 52  1  1
 15 16  1  0
 54 59  1  6
 16 17  1  0
 53 60  1  6
M  END
> <Source_Id>
C12413

> <Synonyms>
Urdamycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urdamycin A

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC4=C3C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O

> <MMDid>
9242

> <Molecular_Formula>
C43H56O17

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.351755

$$$$

  SciTegic01210910582D

 51 57  0  0  1  0            999 V2000
   18.8615  -16.3003    0.0000 C   0  0  1  0  0  0
   18.8615  -16.8001    0.0000 C   0  0
   19.2964  -17.0517    0.0000 C   0  0
   19.7278  -16.8001    0.0000 C   0  0  1  0  0  0
   19.7278  -16.3003    0.0000 O   0  0
   19.2964  -16.0521    0.0000 C   0  0  1  0  0  0
   19.2972  -15.5524    0.0000 C   0  0
   18.4293  -16.0494    0.0000 O   0  0
   20.1612  -17.0491    0.0000 O   0  0
   21.0161  -16.0370    0.0000 C   0  0  2  0  0  0
   20.5860  -16.2915    0.0000 C   0  0  2  0  0  0
   20.5909  -16.7938    0.0000 C   0  0  1  0  0  0
   21.0271  -17.0370    0.0000 C   0  0
   21.4572  -16.7825    0.0000 C   0  0  1  0  0  0
   21.4511  -16.2848    0.0000 O   0  0
   21.8923  -17.0237    0.0000 C   0  0
   20.1506  -16.0460    0.0000 O   0  0
   21.0120  -15.5372    0.0000 C   0  0
   24.4029  -17.5507    0.0000 C   0  0  1  0  0  0
   23.9439  -17.8159    0.0000 C   0  0  2  0  0  0
   23.9443  -18.3490    0.0000 C   0  0
   24.4037  -18.6101    0.0000 C   0  0
   24.8627  -18.3484    0.0000 C   0  0  1  0  0  0
   24.8623  -17.8153    0.0000 C   0  0
   23.4849  -17.0169    0.0000 C   0  0
   23.4849  -17.5507    0.0000 C   0  0
   24.4045  -17.0169    0.0000 C   0  0
   23.9447  -16.7517    0.0000 C   0  0
   21.8903  -17.5541    0.0000 C   0  0
   22.2916  -17.7785    0.0000 C   0  0
   22.6893  -17.5541    0.0000 C   0  0
   23.0871  -17.7785    0.0000 C   0  0
   22.2881  -16.7925    0.0000 C   0  0
   22.6893  -17.0203    0.0000 C   0  0
   23.0837  -16.7891    0.0000 C   0  0
   22.2848  -16.2927    0.0000 O   0  0
   23.0804  -16.2893    0.0000 O   0  0
   23.0894  -18.2817    0.0000 O   0  0
   23.5088  -18.5911    0.0000 O   0  0
   25.4638  -18.0064    0.0000 O   0  0
   25.4638  -18.6744    0.0000 C   0  0
   24.8347  -17.2991    0.0000 O   0  0
   22.8423  -18.9345    0.0000 O   0  0
   21.5435  -19.1860    0.0000 C   0  0  1  0  0  0
   21.5435  -19.6858    0.0000 C   0  0  2  0  0  0
   21.9784  -19.9375    0.0000 C   0  0
   22.4098  -19.6858    0.0000 C   0  0
   22.4098  -19.1860    0.0000 C   0  0  1  0  0  0
   21.9784  -18.9379    0.0000 O   0  0
   21.1106  -19.9355    0.0000 O   0  0
   21.1113  -18.9351    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 25 26  2  0
 26 20  1  0
 19 27  1  0
 27 28  2  0
 28 25  1  0
 13 14  1  0
 14 15  1  0
 29 30  1  0
 15 10  1  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 32 26  1  0
 29 16  2  0
 14 16  1  1
 16 33  1  0
 12  9  1  1
 33 34  2  0
  1  8  1  6
 34 35  1  0
 35 25  1  0
 11 17  1  6
 33 36  1  0
  2  3  1  0
 35 37  2  0
 31 34  1  0
 10 18  1  1
 32 38  2  0
  4  9  1  1
 21 39  2  0
  3  4  1  0
 23 40  1  1
  4  5  1  0
 23 41  1  6
  5  6  1  0
 19 42  1  1
  6  1  1  0
 20 43  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 43  1  1
 24 19  1  0
 45 50  1  6
  6  7  1  6
 44 51  1  6
M  END
> <Source_Id>
C12414

> <Synonyms>
Urdamycin G

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Urdamycin G

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]2C[C@@H](O[C@H](C)[C@H]2O)c3ccc4C(=O)C5=C(C=C[C@]6(O)C[C@@](C)(O)CC(=O)[C@]56O[C@H]7CC[C@H](O)[C@H](C)O7)C(=O)c4c3O

> <MMDid>
9243

> <Molecular_Formula>
C37H46O14

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.28876

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   10.8443  -53.3720    0.0000 O   0  0
    8.7360  -53.3720    0.0000 C   0  0
    6.1083  -53.6708    0.0000 C   0  0
    6.6333  -53.3667    0.0000 C   0  0
    7.1583  -53.6750    0.0000 C   0  0
    7.6833  -53.3708    0.0000 C   0  0
    8.2083  -53.6792    0.0000 C   0  0
    6.1065  -54.3708    0.0000 C   0  0
    9.2625  -53.6792    0.0000 C   0  0
    9.7875  -53.3750    0.0000 C   0  0
   10.3167  -53.6792    0.0000 C   0  0
   10.3173  -54.0750    0.0000 O   0  0
    6.6333  -54.6750    0.0000 C   0  0
    7.1542  -54.3708    0.0000 C   0  0
    7.6833  -54.6792    0.0000 C   0  0
    8.2042  -54.3750    0.0000 C   0  0
    8.7333  -54.6833    0.0000 C   0  0
    6.6292  -55.2833    0.0000 O   0  0
    7.6792  -55.2875    0.0000 O   0  0
    8.7292  -55.2917    0.0000 O   0  0
    9.2583  -54.2875    0.0000 C   0  0
    7.6841  -52.7666    0.0000 O   0  0
   11.3753  -53.6807    0.0000 C   0  0
    9.7833  -54.6833    0.0000 C   0  0
   10.3125  -54.3833    0.0000 C   0  0
   10.8375  -54.6875    0.0000 C   0  0
   11.3625  -54.3833    0.0000 C   0  0
    9.7833  -55.2958    0.0000 O   0  0
   10.8333  -55.2958    0.0000 O   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  2  9  2  0
 16 17  1  0
 17 21  2  0
  5  6  1  0
 13 18  1  0
  9 10  1  0
 15 19  2  0
 17 20  1  0
  5 14  2  0
  7 16  2  0
 10 11  1  0
  9 21  1  0
 11  1  1  0
  6 22  2  0
  6  7  1  0
  1 23  1  0
 11 12  2  0
  7  2  1  0
 24 25  1  0
  8 13  2  0
 25 26  1  0
  4  5  1  0
 26 27  1  0
 13 14  1  0
 24 28  2  0
  3  8  1  0
 26 29  2  0
 21 24  1  0
M  END
> <Source_Id>
C12415

> <Synonyms>
Nogalonic acid methyl ester
 NAME

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nogalonic acid methyl ester

> <Canonical_Smiles>
COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(=O)C

> <MMDid>
9244

> <Molecular_Formula>
C21H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.08452

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   10.8568  -44.3970    0.0000 O   0  0
    8.7485  -44.3970    0.0000 C   0  0
    6.1208  -44.6958    0.0000 C   0  0
    6.6458  -44.3917    0.0000 C   0  0
    7.1708  -44.7000    0.0000 C   0  0
    7.6958  -44.3958    0.0000 C   0  0
    8.2208  -44.7042    0.0000 C   0  0
    6.1190  -45.3958    0.0000 C   0  0
    9.2750  -44.7042    0.0000 C   0  0
    9.8000  -44.4000    0.0000 C   0  0
   10.3292  -44.7042    0.0000 C   0  0
   10.3298  -45.1000    0.0000 O   0  0
    6.6458  -45.7000    0.0000 C   0  0
    7.1667  -45.3958    0.0000 C   0  0
    7.6958  -45.7042    0.0000 C   0  0
    8.2167  -45.4000    0.0000 C   0  0
    8.7458  -45.7083    0.0000 C   0  0
    6.6417  -46.3083    0.0000 O   0  0
    7.6917  -46.3125    0.0000 O   0  0
    8.7417  -46.3167    0.0000 O   0  0
    9.2708  -45.3125    0.0000 C   0  0
    7.6966  -43.7916    0.0000 O   0  0
    9.7958  -45.7083    0.0000 C   0  0
   10.3250  -45.4083    0.0000 C   0  0
   10.8500  -45.7125    0.0000 C   0  0
   11.3750  -45.4083    0.0000 C   0  0
    9.7958  -46.3208    0.0000 O   0  0
   10.8458  -46.3208    0.0000 O   0  0
  3  8  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  2  9  2  0
 16 17  1  0
 17 21  2  0
  5  6  1  0
 13 18  1  0
  9 10  1  0
 15 19  2  0
 17 20  1  0
  5 14  2  0
  7 16  2  0
 10 11  1  0
  9 21  1  0
 11  1  1  0
  6 22  2  0
  6  7  1  0
 11 12  2  0
 23 24  1  0
  7  2  1  0
 24 25  1  0
  8 13  2  0
 25 26  1  0
  4  5  1  0
 23 27  2  0
 13 14  1  0
 25 28  2  0
 21 23  1  0
M  END
> <Source_Id>
C12416

> <Synonyms>
Nogalonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nogalonic acid

> <Canonical_Smiles>
CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)O

> <MMDid>
9245

> <Molecular_Formula>
C20H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.06887

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    6.2005  -10.4992    0.0000 C   0  0  1  0  0  0
    6.6654  -10.7712    0.0000 O   0  0
    6.6616  -10.2331    0.0000 C   0  0
    4.8056  -10.2230    0.0000 C   0  0
    2.4849  -10.4853    0.0000 C   0  0
    2.9448  -10.2182    0.0000 C   0  0
    3.4122  -10.4890    0.0000 C   0  0
    3.8759  -10.2220    0.0000 C   0  0
    4.3433  -10.4927    0.0000 C   0  0
    2.4833  -11.1085    0.0000 C   0  0
    2.9448  -11.3755    0.0000 C   0  0
    3.4085  -11.1085    0.0000 C   0  0
    3.8759  -11.3793    0.0000 C   0  0
    4.3396  -11.1122    0.0000 C   0  0
    4.8032  -11.3829    0.0000 C   0  0
    2.9411  -11.9134    0.0000 O   0  0
    3.8722  -11.9171    0.0000 O   0  0
    4.7995  -11.9208    0.0000 O   0  0
    3.8765   -9.6877    0.0000 O   0  0
    5.2669  -11.0306    0.0000 C   0  0
    5.2706  -10.4927    0.0000 C   0  0
    5.7393  -10.2270    0.0000 C   0  0
    6.1968  -11.0370    0.0000 C   0  0
    5.7318  -11.3027    0.0000 C   0  0
    5.7282  -11.8406    0.0000 O   0  0
    5.7430   -9.6891    0.0000 C   0  0
    5.2781   -9.4170    0.0000 O   0  0
    6.2079   -9.4234    0.0000 O   0  0
    6.2116   -8.8856    0.0000 C   0  0
 14 15  1  0
 15 20  2  0
  8  9  1  0
 11 16  1  0
  9  4  1  0
 13 17  2  0
  5  6  2  0
 15 18  1  0
  7 12  2  0
  9 14  2  0
  5 10  1  0
  8 19  2  0
  4 21  2  0
  1  2  1  6
 10 11  2  0
  6  7  1  0
 11 12  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
  1 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 12 13  1  0
 22 26  1  0
  7  8  1  0
 26 27  2  0
 13 14  1  0
 26 28  1  0
  1  3  1  1
 28 29  1  0
M  END
> <Source_Id>
C12417

> <Synonyms>
Auraviketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Auraviketone

> <Canonical_Smiles>
COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@@]1(C)O

> <MMDid>
9246

> <Molecular_Formula>
C21H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.08452

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   25.3193  -15.1137    0.0000 O   0  0
   22.0777  -15.1137    0.0000 C   0  0
   18.0375  -15.5708    0.0000 C   0  0
   18.8458  -15.1042    0.0000 C   0  0
   19.6542  -15.5792    0.0000 C   0  0
   20.4583  -15.1125    0.0000 C   0  0
   21.2667  -15.5833    0.0000 C   0  0
   18.0357  -16.6500    0.0000 C   0  0
   22.8875  -15.5833    0.0000 C   0  0
   23.6958  -15.1167    0.0000 C   0  0
   24.5083  -15.5833    0.0000 C   0  0
   24.5089  -16.1958    0.0000 O   0  0
   18.8458  -17.1167    0.0000 C   0  0
   19.6458  -16.6500    0.0000 C   0  0
   20.4583  -17.1208    0.0000 C   0  0
   21.2625  -16.6542    0.0000 C   0  0
   22.0750  -17.1292    0.0000 C   0  0
   18.8417  -18.0500    0.0000 O   0  0
   20.4542  -18.0583    0.0000 O   0  0
   22.0667  -18.0625    0.0000 O   0  0
   22.8833  -16.5208    0.0000 C   0  0
   20.4591  -14.1791    0.0000 O   0  0
   26.1378  -15.5849    0.0000 C   0  0
   23.6875  -17.1292    0.0000 C   0  0
   24.5042  -16.6667    0.0000 C   0  0
   25.3083  -17.1375    0.0000 C   0  0
   26.1167  -16.6667    0.0000 C   0  0
   23.6875  -18.0708    0.0000 O   0  0
   25.3042  -18.0708    0.0000 O   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  2  9  2  0
 16 17  1  0
 17 21  2  0
  5  6  1  0
 13 18  1  0
  9 10  1  0
 15 19  2  0
 17 20  1  0
  5 14  2  0
  7 16  2  0
 10 11  1  0
  9 21  1  0
 11  1  1  0
  6 22  2  0
  6  7  1  0
  1 23  1  0
 11 12  2  0
  7  2  1  0
 24 25  1  0
  8 13  2  0
 25 26  1  0
  4  5  1  0
 26 27  1  0
 13 14  1  0
 24 28  2  0
  3  8  1  0
 26 29  1  0
 21 24  1  0
M  END
> <Source_Id>
C12418

> <Synonyms>
Dihydro-NAME
 Dihydro-nogalonic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydro-NAME

> <Canonical_Smiles>
COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)O

> <MMDid>
9247

> <Molecular_Formula>
C21H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.10017

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
    6.0187  -10.4689    0.0000 C   0  0  1  0  0  0
    6.4163  -10.6989    0.0000 O   0  0
    6.4130  -10.2409    0.0000 C   0  0
    5.2236  -10.9210    0.0000 C   0  0
    5.2268  -10.4633    0.0000 C   0  0
    5.6276  -10.2356    0.0000 C   0  0
    6.0155  -10.9265    0.0000 C   0  0
    5.6212  -11.1510    0.0000 C   0  0
    5.6179  -11.6119    0.0000 O   0  0
    5.6308   -9.7779    0.0000 C   0  0
    5.2333   -9.5478    0.0000 O   0  0
    6.0252   -9.5534    0.0000 O   0  0
    6.0284   -9.0925    0.0000 C   0  0
    2.7312  -10.3803    0.0000 C   0  0
    3.1244  -10.1547    0.0000 C   0  0
    3.5208  -10.3836    0.0000 C   0  0
    3.9173  -10.1579    0.0000 C   0  0
    2.7298  -10.9121    0.0000 C   0  0
    3.1244  -11.1411    0.0000 C   0  0
    3.5177  -10.9121    0.0000 C   0  0
    3.9173  -11.1442    0.0000 C   0  0
    3.1212  -11.5987    0.0000 O   0  0
    3.9141  -11.6020    0.0000 O   0  0
    3.9179   -9.7033    0.0000 O   0  0
    4.3138  -10.3868    0.0000 C   0  0
    4.3106  -10.9154    0.0000 C   0  0
    4.7655  -11.1809    0.0000 C   0  0
    4.7719  -10.1269    0.0000 C   0  0
    4.7618  -11.7083    0.0000 O   0  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  8  4  1  0
 16 17  1  0
 17 25  1  0
  1  3  1  1
 14 18  1  0
  8  9  1  0
 18 19  2  0
  1  2  1  6
 19 20  1  0
  6 10  1  0
 20 21  1  0
 21 26  1  0
 19 22  1  0
 10 11  2  0
 21 23  2  0
 16 20  2  0
  4  5  1  0
 17 24  2  0
 10 12  1  0
  5  6  1  0
 12 13  1  0
  6  1  1  0
 25 26  2  0
 26 27  1  0
 27  4  2  0
  5 28  2  0
 28 25  1  0
  1  7  1  0
 27 29  1  0
M  END
> <Source_Id>
C12419

> <Synonyms>
Auramycinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Auramycinone

> <Canonical_Smiles>
COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(O)C[C@@]1(C)O

> <MMDid>
9248

> <Molecular_Formula>
C21H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.10017

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   23.1152  -35.4012    0.0000 O   0  0
   21.0068  -35.4012    0.0000 C   0  0
   18.3625  -35.7000    0.0000 C   0  0
   18.8917  -35.3958    0.0000 C   0  0
   19.4208  -35.7042    0.0000 C   0  0
   19.9500  -35.4000    0.0000 C   0  0
   20.4750  -35.7083    0.0000 C   0  0
   18.3649  -36.4042    0.0000 C   0  0
   21.5333  -35.7125    0.0000 C   0  0
   22.0583  -35.4042    0.0000 C   0  0
   22.5833  -35.7125    0.0000 C   0  0
   22.5839  -36.1042    0.0000 O   0  0
   18.8917  -36.7083    0.0000 C   0  0
   19.4167  -36.4083    0.0000 C   0  0
   19.9417  -36.7125    0.0000 C   0  0
   20.4750  -36.4083    0.0000 C   0  0
   21.0000  -36.7125    0.0000 C   0  0
   21.5292  -36.4125    0.0000 C   0  0
   22.0542  -36.7167    0.0000 C   0  0
   22.5833  -36.4167    0.0000 C   0  0
   23.1125  -36.7208    0.0000 C   0  0
   23.6417  -36.4208    0.0000 C   0  0
   18.8875  -37.3208    0.0000 O   0  0
   19.9375  -37.3250    0.0000 O   0  0
   20.9958  -37.3250    0.0000 O   0  0
   22.0542  -37.3250    0.0000 O   0  0
   23.1083  -37.3292    0.0000 O   0  0
   24.1502  -36.7165    0.0000 C   0  0
  3  8  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  2  9  2  0
 16 17  1  0
  5  6  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 11  1  1  0
 21 22  1  0
  6  7  1  0
 13 23  1  0
 11 12  2  0
 15 24  2  0
  7  2  1  0
 17 25  1  0
  8 13  2  0
 19 26  1  0
  4  5  1  0
 21 27  2  0
  5 14  2  0
  7 16  2  0
  9 18  1  0
 13 14  1  0
 22 28  1  0
M  END
> <Source_Id>
C12420

> <Synonyms>
12-Deoxyaklanonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-Deoxyaklanonic acid

> <Canonical_Smiles>
CCC(=O)\C=C(/O)\c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC(=O)O

> <MMDid>
9249

> <Molecular_Formula>
C21H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.105255

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   23.1152  -44.4345    0.0000 O   0  0
   21.0068  -44.4345    0.0000 C   0  0
   18.3625  -44.7292    0.0000 C   0  0
   18.8917  -44.4292    0.0000 C   0  0
   19.4208  -44.7333    0.0000 C   0  0
   19.9500  -44.4333    0.0000 C   0  0
   20.4750  -44.7375    0.0000 C   0  0
   18.3649  -45.4375    0.0000 C   0  0
   21.5333  -44.7417    0.0000 C   0  0
   22.0583  -44.4375    0.0000 C   0  0
   22.5833  -44.7417    0.0000 C   0  0
   22.5839  -45.1375    0.0000 O   0  0
   18.8917  -45.7375    0.0000 C   0  0
   19.4167  -45.4417    0.0000 C   0  0
   19.9417  -45.7417    0.0000 C   0  0
   20.4750  -45.4417    0.0000 C   0  0
   21.0000  -45.7458    0.0000 C   0  0
   21.5292  -45.4458    0.0000 C   0  0
   22.0542  -45.7500    0.0000 C   0  0
   22.5833  -45.4500    0.0000 C   0  0
   23.1125  -45.7542    0.0000 C   0  0
   23.6417  -45.4500    0.0000 C   0  0
   18.8875  -46.3500    0.0000 O   0  0
   19.9375  -46.3542    0.0000 O   0  0
   20.9958  -46.3583    0.0000 O   0  0
   22.0542  -46.3583    0.0000 O   0  0
   23.1083  -46.3625    0.0000 O   0  0
   24.1502  -45.7498    0.0000 C   0  0
   19.9518  -43.8417    0.0000 O   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  2  9  2  0
 16 17  1  0
  5  6  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 11  1  1  0
 21 22  1  0
  6  7  1  0
 13 23  1  0
 11 12  2  0
 15 24  2  0
  7  2  1  0
 17 25  1  0
  8 13  2  0
 19 26  1  0
  4  5  1  0
 21 27  2  0
  5 14  2  0
  7 16  2  0
  9 18  1  0
 13 14  1  0
 22 28  1  0
  3  8  1  0
  6 29  2  0
M  END
> <Source_Id>
C12421

> <Synonyms>
Aklanonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aklanonic acid

> <Canonical_Smiles>
CCC(=O)\C=C(/O)\c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)O

> <MMDid>
9250

> <Molecular_Formula>
C21H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.08452

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   23.1152  -53.4679    0.0000 O   0  0
   21.0068  -53.4679    0.0000 C   0  0
   18.3625  -53.7625    0.0000 C   0  0
   18.8917  -53.4625    0.0000 C   0  0
   19.4208  -53.7667    0.0000 C   0  0
   19.9500  -53.4667    0.0000 C   0  0
   20.4750  -53.7708    0.0000 C   0  0
   18.3649  -54.4708    0.0000 C   0  0
   21.5333  -53.7750    0.0000 C   0  0
   22.0583  -53.4708    0.0000 C   0  0
   22.5833  -53.7750    0.0000 C   0  0
   22.5839  -54.1708    0.0000 O   0  0
   18.8917  -54.7708    0.0000 C   0  0
   19.4167  -54.4750    0.0000 C   0  0
   19.9417  -54.7750    0.0000 C   0  0
   20.4750  -54.4750    0.0000 C   0  0
   21.0000  -54.7792    0.0000 C   0  0
   21.5292  -54.4792    0.0000 C   0  0
   22.0542  -54.7833    0.0000 C   0  0
   22.5833  -54.4833    0.0000 C   0  0
   23.1125  -54.7875    0.0000 C   0  0
   23.6417  -54.4833    0.0000 C   0  0
   18.8875  -55.3833    0.0000 O   0  0
   19.9375  -55.3875    0.0000 O   0  0
   20.9958  -55.3917    0.0000 O   0  0
   22.0542  -55.3917    0.0000 O   0  0
   23.1083  -55.3958    0.0000 O   0  0
   24.1502  -54.7832    0.0000 C   0  0
   19.9518  -52.8750    0.0000 O   0  0
   23.6302  -53.7595    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
  2  9  2  0
 16 17  1  0
  5  6  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 11  1  1  0
 21 22  1  0
  6  7  1  0
 13 23  1  0
 11 12  2  0
 15 24  2  0
  7  2  1  0
 17 25  1  0
  8 13  2  0
 19 26  1  0
  4  5  1  0
 21 27  2  0
  5 14  2  0
  7 16  2  0
  9 18  1  0
 13 14  1  0
 22 28  1  0
  3  8  1  0
  6 29  2  0
 14 15  1  0
  1 30  1  0
M  END
> <Source_Id>
C12422

> <Synonyms>
Aklanonic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aklanonic acid methyl ester

> <Canonical_Smiles>
CCC(=O)\C=C(/O)\c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC

> <MMDid>
9251

> <Molecular_Formula>
C22H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.10017

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    6.2070  -10.4791    0.0000 C   0  0  1  0  0  0
    6.6586  -10.7382    0.0000 O   0  0
    6.6586  -10.2126    0.0000 C   0  0
    6.6549   -9.6907    0.0000 C   0  0
    4.8140  -10.2063    0.0000 C   0  0
    2.4797  -10.4680    0.0000 C   0  0
    2.9498  -10.2015    0.0000 C   0  0
    3.4162  -10.4717    0.0000 C   0  0
    3.8826  -10.2052    0.0000 C   0  0
    4.3489  -10.4754    0.0000 C   0  0
    2.4819  -11.0898    0.0000 C   0  0
    5.2779  -10.4791    0.0000 C   0  0
    5.7443  -10.2089    0.0000 C   0  0  1  0  0  0
    2.9498  -11.3563    0.0000 C   0  0
    3.4125  -11.0936    0.0000 C   0  0
    3.8752  -11.3601    0.0000 C   0  0
    4.3489  -11.0936    0.0000 C   0  0
    4.8079  -11.3637    0.0000 C   0  0
    5.2743  -11.0972    0.0000 C   0  0
    5.7407  -11.3674    0.0000 C   0  0
    6.2070  -11.1009    0.0000 C   0  0
    2.9461  -11.8967    0.0000 O   0  0
    3.8715  -11.9004    0.0000 O   0  0
    4.8042  -11.9042    0.0000 O   0  0
    5.7407  -11.9042    0.0000 O   0  0
    3.8842   -9.6796    0.0000 O   0  0
    5.7453   -9.6834    0.0000 C   0  0
    5.2930   -9.4216    0.0000 O   0  0
    6.1984   -9.4232    0.0000 O   0  0
    6.1993   -8.9013    0.0000 C   0  0
  8  9  1  0
 15 16  1  0
  1  3  1  1
 16 17  1  0
  9 10  1  0
 17 18  1  0
 10  5  1  0
 18 19  2  0
  1  2  1  6
 19 20  1  0
  6 11  1  0
 20 21  1  0
  6  7  2  0
 14 22  1  0
  5 12  2  0
 16 23  2  0
  3  4  1  0
 18 24  1  0
 12 13  1  0
 20 25  2  0
  8 15  2  0
 10 17  2  0
 12 19  1  0
 13  1  1  0
  9 26  2  0
  1 21  1  0
  7  8  1  0
 13 27  1  1
 11 14  2  0
 27 28  2  0
 27 29  1  0
 14 15  1  0
 29 30  1  0
M  END
> <Source_Id>
C12423

> <Synonyms>
Aklaviketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aklaviketone

> <Canonical_Smiles>
CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC

> <MMDid>
9252

> <Molecular_Formula>
C22H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.10017

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
    5.9951  -10.4667    0.0000 C   0  0  1  0  0  0
    6.3872  -10.6917    0.0000 O   0  0
    6.3872  -10.2353    0.0000 C   0  0
    6.3839   -9.7820    0.0000 C   0  0
    4.7853  -10.2298    0.0000 C   0  0
    2.7583  -10.4570    0.0000 C   0  0
    3.1665  -10.2256    0.0000 C   0  0
    3.5715  -10.4603    0.0000 C   0  0
    3.9765  -10.2289    0.0000 C   0  0
    4.3815  -10.4635    0.0000 C   0  0
    2.7602  -10.9970    0.0000 C   0  0
    5.1882  -10.4667    0.0000 C   0  0
    5.5932  -10.2321    0.0000 C   0  0  1  0  0  0
    3.1665  -11.2284    0.0000 C   0  0
    3.5683  -11.0003    0.0000 C   0  0
    3.9701  -11.2317    0.0000 C   0  0
    4.3815  -11.0003    0.0000 C   0  0
    4.7801  -11.2349    0.0000 C   0  0
    5.1851  -11.0035    0.0000 C   0  0
    5.5901  -11.2381    0.0000 C   0  0  2  0  0  0
    5.9951  -11.0067    0.0000 C   0  0
    3.1633  -11.6978    0.0000 O   0  0
    3.9669  -11.7009    0.0000 O   0  0
    4.7769  -11.7042    0.0000 O   0  0
    5.5901  -11.7042    0.0000 O   0  0
    3.9779   -9.7724    0.0000 O   0  0
    5.5941   -9.7757    0.0000 C   0  0
    5.2014   -9.5484    0.0000 O   0  0
    5.9876   -9.5497    0.0000 O   0  0
    5.9883   -9.0965    0.0000 C   0  0
  8  9  1  0
 15 16  1  0
  1  3  1  1
 16 17  1  0
  9 10  1  0
 17 18  1  0
 10  5  1  0
 18 19  2  0
  1  2  1  6
 19 20  1  0
  6 11  1  0
 20 21  1  0
  6  7  2  0
 14 22  1  0
  5 12  2  0
 16 23  2  0
  3  4  1  0
 18 24  1  0
 12 13  1  0
 20 25  1  6
  8 15  2  0
 10 17  2  0
 12 19  1  0
 13  1  1  0
  9 26  2  0
  1 21  1  0
  7  8  1  0
 13 27  1  1
 11 14  2  0
 27 28  2  0
 27 29  1  0
 14 15  1  0
 29 30  1  0
M  END
> <Source_Id>
C12424

> <Synonyms>
Aklavinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aklavinone

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC

> <MMDid>
9253

> <Molecular_Formula>
C22H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.11582

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
    5.9950  -10.4679    0.0000 C   0  0  1  0  0  0
    6.3868  -10.6926    0.0000 O   0  0
    6.3868  -10.2367    0.0000 C   0  0
    6.3835   -9.7839    0.0000 C   0  0
    4.7864  -10.2312    0.0000 C   0  0
    2.7613  -10.4583    0.0000 C   0  0
    3.1692  -10.2271    0.0000 C   0  0
    3.5738  -10.4614    0.0000 C   0  0
    3.9784  -10.2302    0.0000 C   0  0
    4.3830  -10.4647    0.0000 C   0  0
    2.7632  -10.9978    0.0000 C   0  0
    5.1890  -10.4679    0.0000 C   0  0
    5.5936  -10.2335    0.0000 C   0  0  1  0  0  0
    3.1692  -11.2290    0.0000 C   0  0
    3.5706  -11.0009    0.0000 C   0  0
    3.9720  -11.2321    0.0000 C   0  0
    4.3830  -11.0009    0.0000 C   0  0
    4.7812  -11.2354    0.0000 C   0  0
    5.1858  -11.0042    0.0000 C   0  0
    5.5904  -11.2386    0.0000 C   0  0  2  0  0  0
    5.9950  -11.0074    0.0000 C   0  0
    3.1659  -11.6978    0.0000 O   0  0
    3.9688  -11.7010    0.0000 O   0  0
    4.7780  -11.7042    0.0000 O   0  0
    5.5904  -11.7042    0.0000 O   0  0
    3.9798   -9.7743    0.0000 O   0  0
    5.5944   -9.7775    0.0000 C   0  0
    5.2021   -9.5504    0.0000 O   0  0
    5.9876   -9.5518    0.0000 O   0  0
    5.9883   -9.0990    0.0000 C   0  0
    4.7812   -9.7743    0.0000 O   0  0
 15 16  1  0
  1  3  1  1
 16 17  1  0
  9 10  1  0
 17 18  1  0
 10  5  1  0
 18 19  2  0
  1  2  1  6
 19 20  1  0
  6 11  1  0
 20 21  1  0
  6  7  2  0
 14 22  1  0
  5 12  2  0
 16 23  2  0
  3  4  1  0
 18 24  1  0
 12 13  1  0
 20 25  1  6
  8 15  2  0
 10 17  2  0
 12 19  1  0
 13  1  1  0
  9 26  2  0
  1 21  1  0
  7  8  1  0
 13 27  1  1
 11 14  2  0
 27 28  2  0
 27 29  1  0
 14 15  1  0
 29 30  1  0
  8  9  1  0
  5 31  1  0
M  END
> <Source_Id>
C12425

> <Synonyms>
epsilon-Rhodomycinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-Rhodomycinone

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC

> <MMDid>
9254

> <Molecular_Formula>
C22H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.110735

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
    5.6091  -10.9738    0.0000 O   0  0
    5.2938  -11.5851    0.0000 C   0  0  1  0  0  0
    5.2938  -12.1015    0.0000 C   0  0
    4.8432  -11.3237    0.0000 O   0  0
    4.8432  -12.3630    0.0000 C   0  0  1  0  0  0
    4.3958  -11.5851    0.0000 C   0  0  2  0  0  0
    4.3958  -12.1015    0.0000 C   0  0  1  0  0  0
    4.8432  -12.8792    0.0000 N   0  0
    3.9483  -11.3237    0.0000 C   0  0
    3.9513  -12.3630    0.0000 O   0  0
    6.1739   -9.4711    0.0000 C   0  0  1  0  0  0
    6.6156   -9.7246    0.0000 O   0  0
    6.6156   -9.2104    0.0000 C   0  0
    6.6120   -8.6998    0.0000 C   0  0
    4.8111   -9.2042    0.0000 C   0  0
    2.5276   -9.4602    0.0000 C   0  0
    2.9875   -9.1995    0.0000 C   0  0
    3.4438   -9.4639    0.0000 C   0  0
    3.9000   -9.2032    0.0000 C   0  0
    4.3562   -9.4675    0.0000 C   0  0
    2.5297  -10.0685    0.0000 C   0  0
    5.2650   -9.4711    0.0000 C   0  0
    5.7213   -9.2068    0.0000 C   0  0  1  0  0  0
    2.9875  -10.3292    0.0000 C   0  0
    3.4401  -10.0722    0.0000 C   0  0
    3.8928  -10.3329    0.0000 C   0  0
    4.3562  -10.0722    0.0000 C   0  0
    4.8052  -10.3365    0.0000 C   0  0
    5.2615  -10.0758    0.0000 C   0  0
    5.7177  -10.3401    0.0000 C   0  0  2  0  0  0
    6.1739  -10.0794    0.0000 C   0  0
    2.9839  -10.8579    0.0000 O   0  0
    3.8891  -10.8615    0.0000 O   0  0
    4.8016  -10.8651    0.0000 O   0  0
    3.9015   -8.6890    0.0000 O   0  0
    5.7222   -8.6926    0.0000 C   0  0
    5.2798   -8.4366    0.0000 O   0  0
    6.1655   -8.4381    0.0000 O   0  0
    6.1664   -7.9275    0.0000 C   0  0
    4.8052   -8.6890    0.0000 O   0  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 23 36  1  1
  7 10  1  6
 36 37  2  0
 19 20  1  0
 36 38  1  0
 20 15  1  0
 38 39  1  0
  6  7  1  0
 15 40  1  0
M  END
> <Source_Id>
C12426

> <Synonyms>
Rhodomycin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodomycin D

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC

> <MMDid>
9255

> <Molecular_Formula>
C28H31NO11

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.189714

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
   33.9667  -53.7167    0.0000 O   0  0
   33.6039  -54.4202    0.0000 C   0  0  1  0  0  0
   33.6039  -55.0143    0.0000 C   0  0
   33.0854  -54.1194    0.0000 O   0  0
   33.0854  -55.3152    0.0000 C   0  0  1  0  0  0
   32.5706  -54.4202    0.0000 C   0  0  2  0  0  0
   32.5706  -55.0143    0.0000 C   0  0  1  0  0  0
   33.0854  -55.9093    0.0000 N   0  0
   32.0556  -54.1194    0.0000 C   0  0
   32.0590  -55.3152    0.0000 O   0  0
   34.6167  -51.9875    0.0000 C   0  0  1  0  0  0
   35.1250  -52.2792    0.0000 O   0  0
   35.1250  -51.6875    0.0000 C   0  0
   35.1208  -51.1000    0.0000 C   0  0
   33.0485  -51.6804    0.0000 C   0  0
   30.4208  -51.9750    0.0000 C   0  0
   30.9500  -51.6750    0.0000 C   0  0
   31.4750  -51.9792    0.0000 C   0  0
   32.0000  -51.6792    0.0000 C   0  0
   32.5250  -51.9833    0.0000 C   0  0
   30.4232  -52.6750    0.0000 C   0  0
   33.5708  -51.9875    0.0000 C   0  0
   34.0958  -51.6833    0.0000 C   0  0  1  0  0  0
   30.9500  -52.9750    0.0000 C   0  0
   31.4708  -52.6792    0.0000 C   0  0
   31.9917  -52.9792    0.0000 C   0  0
   32.5250  -52.6792    0.0000 C   0  0
   33.0417  -52.9833    0.0000 C   0  0
   33.5667  -52.6833    0.0000 C   0  0
   34.0917  -52.9875    0.0000 C   0  0  2  0  0  0
   34.6167  -52.6875    0.0000 C   0  0
   30.9458  -53.5833    0.0000 O   0  0
   31.9875  -53.5875    0.0000 O   0  0
   33.0375  -53.5917    0.0000 O   0  0
   32.0018  -51.0875    0.0000 O   0  0
   34.0969  -51.0917    0.0000 C   0  0
   33.5878  -50.7970    0.0000 O   0  0
   34.6070  -50.7988    0.0000 O   0  0
   33.0417  -51.0875    0.0000 O   0  0
  6  7  1  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 23 36  1  1
  7 10  1  6
 36 37  2  0
 19 20  1  0
 36 38  1  0
 20 15  1  0
 15 39  1  0
M  END
> <Source_Id>
C12427

> <Synonyms>
10-Carboxy-13-deoxycarminomycin
 D 788-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Carboxy-13-deoxycarminomycin

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4c(O)c3[C@H]1C(=O)O

> <MMDid>
9256

> <Molecular_Formula>
C27H29NO11

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.174064

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   33.9667  -43.4708    0.0000 O   0  0
   33.6039  -44.1744    0.0000 C   0  0  1  0  0  0
   33.6039  -44.7685    0.0000 C   0  0
   33.0854  -43.8736    0.0000 O   0  0
   33.0854  -45.0694    0.0000 C   0  0  1  0  0  0
   32.5706  -44.1744    0.0000 C   0  0  2  0  0  0
   32.5706  -44.7685    0.0000 C   0  0  1  0  0  0
   33.0854  -45.6634    0.0000 N   0  0
   32.0556  -43.8736    0.0000 C   0  0
   32.0590  -45.0694    0.0000 O   0  0
   34.6167  -41.7417    0.0000 C   0  0  1  0  0  0
   35.1250  -42.0333    0.0000 O   0  0
   35.1250  -41.4417    0.0000 C   0  0
   35.1208  -40.8542    0.0000 C   0  0
   33.0485  -41.4345    0.0000 C   0  0
   30.4208  -41.7292    0.0000 C   0  0
   30.9500  -41.4292    0.0000 C   0  0
   31.4750  -41.7333    0.0000 C   0  0
   32.0000  -41.4333    0.0000 C   0  0
   32.5250  -41.7375    0.0000 C   0  0
   30.4232  -42.4292    0.0000 C   0  0
   33.5708  -41.7417    0.0000 C   0  0
   34.0958  -41.4375    0.0000 C   0  0
   30.9500  -42.7292    0.0000 C   0  0
   31.4708  -42.4333    0.0000 C   0  0
   31.9917  -42.7333    0.0000 C   0  0
   32.5250  -42.4333    0.0000 C   0  0
   33.0417  -42.7375    0.0000 C   0  0
   33.5667  -42.4375    0.0000 C   0  0
   34.0917  -42.7417    0.0000 C   0  0  2  0  0  0
   34.6167  -42.4417    0.0000 C   0  0
   30.9458  -43.3375    0.0000 O   0  0
   31.9875  -43.3417    0.0000 O   0  0
   33.0375  -43.3458    0.0000 O   0  0
   32.0018  -40.8417    0.0000 O   0  0
   33.0417  -40.8417    0.0000 O   0  0
  7 10  1  6
 19 20  1  0
 20 15  1  0
  6  7  1  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 15 36  1  0
M  END
> <Source_Id>
C12428

> <Synonyms>
13-Deoxycarminomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-Deoxycarminomycin

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4c(O)c3C1

> <MMDid>
9257

> <Molecular_Formula>
C26H29NO9

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.184234

$$$$

  SciTegic01210910582D

 37 41  0  0  1  0            999 V2000
   33.9750  -33.5167    0.0000 O   0  0
   33.6122  -34.2202    0.0000 C   0  0  1  0  0  0
   33.6122  -34.8143    0.0000 C   0  0
   33.0938  -33.9194    0.0000 O   0  0
   33.0938  -35.1152    0.0000 C   0  0  1  0  0  0
   32.5789  -34.2202    0.0000 C   0  0  2  0  0  0
   32.5789  -34.8143    0.0000 C   0  0  1  0  0  0
   33.0938  -35.7093    0.0000 N   0  0
   32.0639  -33.9194    0.0000 C   0  0
   32.0673  -35.1152    0.0000 O   0  0
   34.6250  -31.7875    0.0000 C   0  0  1  0  0  0
   35.1333  -32.0792    0.0000 O   0  0
   35.1333  -31.4875    0.0000 C   0  0
   35.1292  -30.9000    0.0000 C   0  0
   33.0568  -31.4804    0.0000 C   0  0
   30.4292  -31.7750    0.0000 C   0  0
   30.9583  -31.4750    0.0000 C   0  0
   31.4833  -31.7792    0.0000 C   0  0
   32.0083  -31.4792    0.0000 C   0  0
   32.5333  -31.7833    0.0000 C   0  0
   30.4315  -32.4750    0.0000 C   0  0
   33.5792  -31.7875    0.0000 C   0  0
   34.1042  -31.4833    0.0000 C   0  0
   30.9583  -32.7750    0.0000 C   0  0
   31.4792  -32.4792    0.0000 C   0  0
   32.0000  -32.7792    0.0000 C   0  0
   32.5333  -32.4792    0.0000 C   0  0
   33.0500  -32.7833    0.0000 C   0  0
   33.5750  -32.4833    0.0000 C   0  0
   34.1000  -32.7875    0.0000 C   0  0  2  0  0  0
   34.6250  -32.4875    0.0000 C   0  0
   30.9542  -33.3833    0.0000 O   0  0
   31.9958  -33.3875    0.0000 O   0  0
   33.0458  -33.3917    0.0000 O   0  0
   32.0101  -30.8875    0.0000 O   0  0
   33.0500  -30.8875    0.0000 O   0  0
   30.4208  -33.6875    0.0000 C   0  0
 19 20  1  0
 20 15  1  0
  6  7  1  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 15 36  1  0
  7 10  1  6
 32 37  1  0
M  END
> <Source_Id>
C12429
LMPK13050003

> <Synonyms>
13-Deoxydaunorubicin
 Feudomycin A
LMPK13050003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
13-Deoxydaunorubicin

> <Canonical_Smiles>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1

> <MMDid>
9258

> <Molecular_Formula>
C27H31NO9

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.199884

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
   33.9750  -23.5625    0.0000 O   0  0
   33.6122  -24.2660    0.0000 C   0  0  1  0  0  0
   33.6122  -24.8602    0.0000 C   0  0
   33.0938  -23.9652    0.0000 O   0  0
   33.0938  -25.1611    0.0000 C   0  0  1  0  0  0
   32.5789  -24.2660    0.0000 C   0  0  2  0  0  0
   32.5789  -24.8602    0.0000 C   0  0  1  0  0  0
   33.0938  -25.7551    0.0000 N   0  0
   32.0639  -23.9652    0.0000 C   0  0
   32.0673  -25.1611    0.0000 O   0  0
   34.6250  -21.8333    0.0000 C   0  0  1  0  0  0
   35.1333  -22.1250    0.0000 O   0  0
   35.1333  -21.5333    0.0000 C   0  0
   35.1292  -20.9458    0.0000 O   0  0
   33.0568  -21.5262    0.0000 C   0  0
   30.4292  -21.8208    0.0000 C   0  0
   30.9583  -21.5208    0.0000 C   0  0
   31.4833  -21.8250    0.0000 C   0  0
   32.0083  -21.5250    0.0000 C   0  0
   32.5333  -21.8292    0.0000 C   0  0
   30.4315  -22.5208    0.0000 C   0  0
   33.5792  -21.8333    0.0000 C   0  0
   34.1042  -21.5292    0.0000 C   0  0
   30.9583  -22.8208    0.0000 C   0  0
   31.4792  -22.5250    0.0000 C   0  0
   32.0000  -22.8250    0.0000 C   0  0
   32.5333  -22.5250    0.0000 C   0  0
   33.0500  -22.8292    0.0000 C   0  0
   33.5750  -22.5292    0.0000 C   0  0
   34.1000  -22.8333    0.0000 C   0  0  2  0  0  0
   34.6250  -22.5333    0.0000 C   0  0
   30.9542  -23.4292    0.0000 O   0  0
   31.9958  -23.4333    0.0000 O   0  0
   33.0458  -23.4375    0.0000 O   0  0
   32.0101  -20.9333    0.0000 O   0  0
   33.0500  -20.9333    0.0000 O   0  0
   30.4208  -23.7333    0.0000 C   0  0
   35.6663  -21.8352    0.0000 C   0  0
 20 15  1  0
  6  7  1  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 15 36  1  0
  7 10  1  6
 32 37  1  0
 19 20  1  0
 13 38  1  0
M  END
> <Source_Id>
C12430
LMPK13050004

> <Synonyms>
13-Dihydrodaunorubicin
LMPK13050004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
13-Dihydrodaunorubicin

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O

> <MMDid>
9259

> <Molecular_Formula>
C27H31NO10

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.194799

$$$$

  SciTegic01210910582D

 37 41  0  0  1  0            999 V2000
   45.2083  -32.8167    0.0000 O   0  0
   44.8456  -33.5202    0.0000 C   0  0  1  0  0  0
   44.8456  -34.1143    0.0000 C   0  0
   44.3271  -33.2194    0.0000 O   0  0
   44.3271  -34.4152    0.0000 C   0  0  1  0  0  0
   43.8122  -33.5202    0.0000 C   0  0  2  0  0  0
   43.8122  -34.1143    0.0000 C   0  0  1  0  0  0
   44.3271  -35.0093    0.0000 N   0  0
   43.2973  -33.2194    0.0000 C   0  0
   43.3007  -34.4152    0.0000 O   0  0
   45.8583  -31.0875    0.0000 C   0  0  1  0  0  0
   46.3667  -31.3792    0.0000 O   0  0
   46.3667  -30.7875    0.0000 C   0  0
   46.3625  -30.2000    0.0000 O   0  0
   44.2902  -30.7804    0.0000 C   0  0
   41.6625  -31.0750    0.0000 C   0  0
   42.1917  -30.7750    0.0000 C   0  0
   42.7167  -31.0792    0.0000 C   0  0
   43.2417  -30.7792    0.0000 C   0  0
   43.7667  -31.0833    0.0000 C   0  0
   41.6649  -31.7750    0.0000 C   0  0
   44.8125  -31.0875    0.0000 C   0  0
   45.3375  -30.7833    0.0000 C   0  0
   42.1917  -32.0750    0.0000 C   0  0
   42.7125  -31.7792    0.0000 C   0  0
   43.2333  -32.0792    0.0000 C   0  0
   43.7667  -31.7792    0.0000 C   0  0
   44.2833  -32.0833    0.0000 C   0  0
   44.8083  -31.7833    0.0000 C   0  0
   45.3333  -32.0875    0.0000 C   0  0  2  0  0  0
   45.8583  -31.7875    0.0000 C   0  0
   42.1875  -32.6833    0.0000 O   0  0
   43.2292  -32.6875    0.0000 O   0  0
   44.2792  -32.6917    0.0000 O   0  0
   43.2434  -30.1875    0.0000 O   0  0
   44.2833  -30.1875    0.0000 O   0  0
   46.8996  -31.0893    0.0000 C   0  0
 19 20  1  0
 20 15  1  0
  6  7  1  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 15 36  1  0
  7 10  1  6
 13 37  1  0
M  END
> <Source_Id>
C12431

> <Synonyms>
13-Dihydrocarminomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-Dihydrocarminomycin

> <Canonical_Smiles>
CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4c(O)c3C1

> <MMDid>
9260

> <Molecular_Formula>
C26H29NO10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.179149

$$$$

  SciTegic01210910582D

 37 41  0  0  1  0            999 V2000
   45.2083  -21.9625    0.0000 O   0  0
   44.8456  -22.6660    0.0000 C   0  0  1  0  0  0
   44.8456  -23.2602    0.0000 C   0  0
   44.3271  -22.3652    0.0000 O   0  0
   44.3271  -23.5611    0.0000 C   0  0  1  0  0  0
   43.8122  -22.6660    0.0000 C   0  0  2  0  0  0
   43.8122  -23.2602    0.0000 C   0  0  1  0  0  0
   44.3271  -24.1551    0.0000 N   0  0
   43.2973  -22.3652    0.0000 C   0  0
   43.3007  -23.5611    0.0000 O   0  0
   45.8583  -20.2333    0.0000 C   0  0  1  0  0  0
   46.3667  -20.5250    0.0000 O   0  0
   46.3667  -19.9333    0.0000 C   0  0
   46.3625  -19.3458    0.0000 O   0  0
   44.2902  -19.9262    0.0000 C   0  0
   41.6625  -20.2208    0.0000 C   0  0
   42.1917  -19.9208    0.0000 C   0  0
   42.7167  -20.2250    0.0000 C   0  0
   43.2417  -19.9250    0.0000 C   0  0
   43.7667  -20.2292    0.0000 C   0  0
   41.6649  -20.9208    0.0000 C   0  0
   44.8125  -20.2333    0.0000 C   0  0
   45.3375  -19.9292    0.0000 C   0  0
   42.1917  -21.2208    0.0000 C   0  0
   42.7125  -20.9250    0.0000 C   0  0
   43.2333  -21.2250    0.0000 C   0  0
   43.7667  -20.9250    0.0000 C   0  0
   44.2833  -21.2292    0.0000 C   0  0
   44.8083  -20.9292    0.0000 C   0  0
   45.3333  -21.2333    0.0000 C   0  0  2  0  0  0
   45.8583  -20.9333    0.0000 C   0  0
   42.1875  -21.8292    0.0000 O   0  0
   43.2292  -21.8333    0.0000 O   0  0
   44.2792  -21.8375    0.0000 O   0  0
   43.2434  -19.3333    0.0000 O   0  0
   44.2833  -19.3333    0.0000 O   0  0
   46.8996  -20.2352    0.0000 C   0  0
 19 20  1  0
 20 15  1  0
  6  7  1  0
 16 21  1  0
 15 22  2  0
  2  1  1  1
 22 23  1  0
 23 11  1  0
 11 12  1  6
 21 24  2  0
  2  3  1  0
 24 25  1  0
 11 13  1  1
 25 26  1  0
  2  4  1  0
 26 27  1  0
 13 14  2  0
 27 28  1  0
  3  5  1  0
 28 29  2  0
  4  6  1  0
 29 30  1  0
  5  7  1  0
 30 31  1  0
 16 17  2  0
 24 32  1  0
  5  8  1  6
 26 33  2  0
 17 18  1  0
 28 34  1  0
 30  1  1  6
 18 25  2  0
 20 27  2  0
 22 29  1  0
  6  9  1  6
 19 35  2  0
 11 31  1  0
 18 19  1  0
 15 36  1  0
  7 10  1  6
 13 37  1  0
M  END
> <Source_Id>
C12432

> <Synonyms>
Carminomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carminomycin

> <Canonical_Smiles>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C

> <MMDid>
9261

> <Molecular_Formula>
C26H27NO10

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.163499

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
    6.0446   -6.7637    0.0000 C   0  0
    6.0592   -7.5903    0.0000 C   0  0
    5.3264   -6.3594    0.0000 C   0  0
    6.7560   -6.3310    0.0000 C   0  0
    6.7878   -7.9904    0.0000 C   0  0  2  0  0  0
    5.3437   -8.0014    0.0000 C   0  0
    4.6185   -6.7733    0.0000 C   0  0
    5.3237   -5.5534    0.0000 O   0  0
    7.4929   -6.7353    0.0000 C   0  0  2  0  0  0
    7.5102   -7.5764    0.0000 C   0  0
    6.7901   -9.0509    0.0000 O   0  0
    4.6295   -7.5972    0.0000 C   0  0
    5.3472   -8.8073    0.0000 O   0  0
    3.9106   -6.3690    0.0000 C   0  0
    7.8834   -6.0378    0.0000 C   0  0  2  0  0  0
    8.2878   -6.7278    0.0000 O   0  0
    6.0523  -10.0003    0.0000 C   0  0  1  0  0  0
    3.9176   -8.0014    0.0000 C   0  0
    3.2097   -6.7808    0.0000 C   0  0
    3.9071   -5.5672    0.0000 O   0  0
    8.6894   -6.0275    0.0000 C   0  0
    7.4758   -5.3471    0.0000 O   0  0
    6.0523  -10.7986    0.0000 C   0  0
    5.3547   -9.5912    0.0000 O   0  0
    3.2097   -7.5937    0.0000 C   0  0
    3.9099   -8.7997    0.0000 O   0  0
    2.5010   -6.3793    0.0000 C   0  0
    5.3547  -11.2036    0.0000 C   0  0  1  0  0  0
    4.6607  -10.0003    0.0000 C   0  0  2  0  0  0
    2.5010   -8.0014    0.0000 C   0  0
    1.8069   -6.7808    0.0000 C   0  0
    4.6607  -10.7986    0.0000 C   0  0  1  0  0  0
    5.3547  -12.0060    0.0000 N   0  0
    3.9665   -9.5912    0.0000 C   0  0
    1.8069   -7.5937    0.0000 C   0  0
    2.5017   -8.8073    0.0000 O   0  0
    3.9699  -11.2036    0.0000 O   0  0
    1.8076   -9.2006    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
  9 16  1  6
 17 11  1  1
 12 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 15 22  1  1
 17 23  1  0
 17 24  1  0
 18 25  1  0
 18 26  2  0
 19 27  2  0
 23 28  1  0
 24 29  1  0
 25 30  2  0
 27 31  1  0
 28 32  1  0
 28 33  1  6
 29 34  1  6
 30 35  1  0
 30 36  1  0
 32 37  1  6
 36 38  1  0
  7 12  2  0
  9 10  1  0
 19 25  1  0
 29 32  1  0
 31 35  2  0
M  END
> <Source_Id>
C12433
LMPK13050005

> <Synonyms>
(13S)-13-Dihydrodaunorubicin
LMPK13050005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(13S)-13-Dihydrodaunorubicin

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O

> <MMDid>
9262

> <Molecular_Formula>
C27H31NO10

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.194799

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   13.4126  -31.3498    0.0000 C   0  0
   13.4093  -31.9670    0.0000 C   0  0
   13.9457  -31.0449    0.0000 C   0  0
   12.8811  -31.0364    0.0000 C   0  0
   13.9409  -32.2764    0.0000 C   0  0
   12.8739  -32.2704    0.0000 C   0  0
   14.4742  -31.3566    0.0000 C   0  0
   13.9454  -30.4216    0.0000 O   0  0
   12.3457  -31.3439    0.0000 C   0  0
   12.8801  -30.4127    0.0000 O   0  0
   14.4703  -31.9695    0.0000 C   0  0
   12.3424  -31.9612    0.0000 C   0  0
   15.0071  -31.0532    0.0000 C   0  0
   14.9968  -32.2735    0.0000 C   0  0
   15.5309  -31.3662    0.0000 O   0  0
   15.0068  -30.4299    0.0000 C   0  0
   15.5281  -31.9757    0.0000 C   0  0  2  0  0  0
   16.0613  -32.2820    0.0000 C   0  0
   16.5972  -31.9709    0.0000 C   0  0
   17.1305  -32.2772    0.0000 O   0  0
   16.5947  -31.3583    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  2  0
 11 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 19 21  2  0
  7 11  1  0
  9 12  1  0
 15 17  1  0
M  END
> <Source_Id>
C12434

> <Synonyms>
(S)-DNPA
 4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-DNPA

> <Canonical_Smiles>
CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(=O)O)O1

> <MMDid>
9263

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   13.4126  -37.7498    0.0000 C   0  0
   13.4093  -38.3670    0.0000 C   0  0
   13.9457  -37.4449    0.0000 C   0  0
   12.8811  -37.4364    0.0000 C   0  0
   13.9409  -38.6764    0.0000 C   0  0
   12.8739  -38.6704    0.0000 C   0  0
   14.4742  -37.7566    0.0000 C   0  0
   13.9454  -36.8216    0.0000 O   0  0
   12.3457  -37.7439    0.0000 C   0  0
   12.8801  -36.8127    0.0000 O   0  0
   14.4703  -38.3695    0.0000 C   0  0
   12.3424  -38.3612    0.0000 C   0  0
   15.0071  -37.4532    0.0000 C   0  0  2  0  0  0
   14.9968  -38.6735    0.0000 C   0  0
   15.5309  -37.7662    0.0000 O   0  0
   15.0068  -36.8299    0.0000 C   0  0
   15.5281  -38.3757    0.0000 C   0  0  2  0  0  0
   16.0613  -38.6820    0.0000 C   0  0
   16.5972  -38.3709    0.0000 C   0  0
   17.1305  -38.6772    0.0000 O   0  0
   16.5947  -37.7583    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 19 21  2  0
  7 11  2  0
  9 12  1  0
 15 17  1  0
M  END
> <Source_Id>
C12435

> <Synonyms>
5-Deoxodihydrokalafungin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Deoxodihydrokalafungin

> <Canonical_Smiles>
C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2

> <MMDid>
9264

> <Molecular_Formula>
C16H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.099775

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   13.4126  -44.1456    0.0000 C   0  0
   13.4093  -44.7628    0.0000 C   0  0
   13.9457  -43.8449    0.0000 C   0  0
   12.8811  -43.8364    0.0000 C   0  0
   13.9409  -45.0764    0.0000 C   0  0
   12.8739  -45.0704    0.0000 C   0  0
   14.4742  -44.1524    0.0000 C   0  0
   13.9454  -43.2216    0.0000 O   0  0
   12.3457  -44.1397    0.0000 C   0  0
   12.8801  -43.2127    0.0000 O   0  0
   14.4703  -44.7653    0.0000 C   0  0
   12.3424  -44.7570    0.0000 C   0  0
   15.0071  -43.8532    0.0000 C   0  0  2  0  0  0
   14.9968  -45.0735    0.0000 C   0  0
   15.5309  -44.1620    0.0000 O   0  0
   15.0068  -43.2299    0.0000 C   0  0
   15.5281  -44.7715    0.0000 C   0  0  2  0  0  0
   16.0613  -45.0820    0.0000 C   0  0
   16.5972  -44.7667    0.0000 C   0  0
   17.1305  -45.0772    0.0000 O   0  0
   16.5947  -44.1541    0.0000 O   0  0
   13.9403  -45.6930    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 19 21  2  0
  7 11  2  0
  9 12  1  0
 15 17  1  0
  5 22  2  0
M  END
> <Source_Id>
C12436

> <Synonyms>
Dihydrokalafungin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrokalafungin

> <Canonical_Smiles>
C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O

> <MMDid>
9265

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   25.1751  -44.2748    0.0000 C   0  0
   25.1718  -44.8920    0.0000 C   0  0
   25.7082  -43.9741    0.0000 C   0  0
   24.6436  -43.9656    0.0000 C   0  0
   25.7034  -45.2055    0.0000 C   0  0
   24.6364  -45.1996    0.0000 C   0  0
   26.2367  -44.2816    0.0000 C   0  0
   25.7079  -43.3508    0.0000 O   0  0
   24.1082  -44.2689    0.0000 C   0  0
   24.6426  -43.3419    0.0000 O   0  0
   26.2328  -44.8945    0.0000 C   0  0
   24.1049  -44.8862    0.0000 C   0  0
   26.7696  -43.9824    0.0000 C   0  0  2  0  0  0
   27.2934  -44.2912    0.0000 O   0  0
   26.7693  -43.3591    0.0000 C   0  0
   25.7028  -45.8222    0.0000 O   0  0
   27.2906  -44.9007    0.0000 C   0  0  1  0  0  0
   26.7589  -45.2061    0.0000 C   0  0  2  0  0  0
   26.8850  -45.8062    0.0000 O   0  0
   27.4947  -45.8716    0.0000 C   0  0
   27.7454  -45.3120    0.0000 C   0  0
   27.7998  -46.4027    0.0000 O   0  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 18  1  0
 13 14  1  0
 13 15  1  1
  7 11  2  0
  9 12  1  0
 17 14  1  6
  5 16  2  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 17  1  0
  3  7  1  0
 20 22  2  0
  3  8  2  0
  4  9  2  0
M  END
> <Source_Id>
C12437

> <Synonyms>
Medermycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Medermycin

> <Canonical_Smiles>
C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C3=C1C(=O)c4c(O)cccc4C3=O

> <MMDid>
9266

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   22.9917  -18.3583    0.0000 C   0  0
   22.2417  -18.7917    0.0000 C   0  0
   22.2421  -19.6659    0.0000 C   0  0
   22.9926  -20.0942    0.0000 C   0  0
   23.7468  -19.6650    0.0000 C   0  0
   23.7463  -18.7909    0.0000 C   0  0
   21.4875  -17.4875    0.0000 C   0  0
   21.4875  -18.3583    0.0000 C   0  0
   22.9935  -17.4875    0.0000 C   0  0
   22.2426  -17.0500    0.0000 C   0  0
   18.8708  -18.3708    0.0000 C   0  0
   19.5292  -18.7375    0.0000 C   0  0
   20.1792  -18.3667    0.0000 C   0  0
   20.8375  -18.7375    0.0000 C   0  0
   18.8732  -17.4958    0.0000 C   0  0
   19.5250  -17.1208    0.0000 C   0  0
   20.1792  -17.4875    0.0000 C   0  0
   20.8333  -17.1125    0.0000 C   0  0
   19.5167  -16.3625    0.0000 O   0  0
   20.8250  -16.3542    0.0000 O   0  0
   20.8403  -19.4917    0.0000 O   0  0
   21.4833  -20.0875    0.0000 O   0  0
   24.5000  -19.2250    0.0000 O   0  0
   24.5000  -20.0875    0.0000 C   0  0
   22.9931  -20.9642    0.0000 C   0  0
   22.2431  -21.4017    0.0000 O   0  0
   23.7477  -21.4009    0.0000 O   0  0
 13 14  1  0
 14  8  1  0
  1  2  2  0
 11 15  2  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
 18  7  1  0
  8  2  1  0
 16 19  1  0
  1  9  1  0
 18 20  2  0
 13 17  1  0
  9 10  2  0
 14 21  2  0
 10  7  1  0
  3 22  2  0
  4  5  1  0
  5 23  1  0
  5  6  1  0
  5 24  1  0
 11 12  1  0
  4 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  2  0
 25 27  1  0
M  END
> <Source_Id>
C12438

> <Synonyms>
2-Decarboxytetrangomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Decarboxytetrangomycin

> <Canonical_Smiles>
CC1(O)Cc2ccc3C(=O)c4c(O)cccc4C(=O)c3c2C(=O)C1C(=O)O

> <MMDid>
9267

> <Molecular_Formula>
C20H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.073955

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   29.0417  -20.0292    0.0000 C   0  0
   28.4750  -20.3583    0.0000 C   0  0
   28.4755  -21.0159    0.0000 C   0  0
   29.0426  -21.3400    0.0000 C   0  0
   29.6093  -21.0150    0.0000 C   0  0
   29.6088  -20.3575    0.0000 C   0  0
   27.9083  -19.3750    0.0000 C   0  0
   27.9083  -20.0292    0.0000 C   0  0
   25.9458  -20.0375    0.0000 C   0  0
   26.4333  -20.3167    0.0000 C   0  0
   26.9250  -20.0333    0.0000 C   0  0
   27.4167  -20.3167    0.0000 C   0  0
   25.9482  -19.3833    0.0000 C   0  0
   26.4292  -19.1000    0.0000 C   0  0
   26.9250  -19.3792    0.0000 C   0  0
   27.4167  -19.0958    0.0000 C   0  0
   26.4250  -18.5292    0.0000 O   0  0
   27.4125  -18.5250    0.0000 O   0  0
   27.4195  -20.8792    0.0000 O   0  0
   30.1708  -21.3333    0.0000 C   0  0
   27.9042  -21.3333    0.0000 O   0  0
   29.0375  -19.4125    0.0000 C   0  0
   28.4424  -19.0678    0.0000 N   0  0
 11 12  1  0
 12  8  1  0
  6  1  1  0
  9 13  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16  7  1  0
  8  2  1  0
 14 17  1  0
  2  3  1  0
 16 18  2  0
 11 15  1  0
  3  4  2  0
 12 19  2  0
  9 10  1  0
  5 20  1  0
  4  5  1  0
  3 21  1  0
 10 11  2  0
  1 22  1  0
 22 23  2  0
  5  6  2  0
  7 23  1  0
M  END
> <Source_Id>
C12439

> <Synonyms>
Phenanthroviridone aglycon

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenanthroviridone aglycon

> <Canonical_Smiles>
Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ncc2c1

> <MMDid>
9268

> <Molecular_Formula>
C18H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.068809

$$$$

  SciTegic01210910582D

 10 11  0  0  1  0            999 V2000
   -3.2591    1.6424    0.0000 C   0  0
   -3.7488    0.9818    0.0000 C   0  0
   -3.2720    0.3118    0.0000 C   0  0
   -2.4795    1.3806    0.0000 C   0  0  2  0  0  0
   -2.4913    0.5610    0.0000 N   0  0
   -1.7154    0.2965    0.0000 C   0  0
   -1.2243    0.9527    0.0000 C   0  0
   -1.6964    1.6227    0.0000 C   0  0  1  0  0  0
   -1.7042    2.4500    0.0000 C   0  0
   -0.9936    2.8692    0.0000 O   0  0
  2  3  1  0
  3  5  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  4  1  1  1
  8  9  1  6
  1  2  1  0
  9 10  1  0
M  END
> <Source_Id>
C12440

> <Synonyms>
Trachelanthamidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trachelanthamidine

> <Canonical_Smiles>
OC[C@@H]1CCN2CCC[C@@H]12

> <MMDid>
9269

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   10.9857   -5.6171    0.0000 C   0  0  2  0  0  0
   11.3822   -4.4999    0.0000 N   0  0
   10.3753   -5.1792    0.0000 O   0  0
   10.7546   -6.3344    0.0000 C   0  0
   10.7339   -4.1171    0.0000 C   0  0
   12.0408   -4.1171    0.0000 C   0  0
    9.7719   -5.6171    0.0000 C   0  0  1  0  0  0
    9.9995   -6.3344    0.0000 C   0  0  1  0  0  0
   10.7339   -3.3585    0.0000 N   0  0
   10.0822   -4.4895    0.0000 O   0  0
   12.0408   -3.3585    0.0000 C   0  0
    9.0581   -5.3826    0.0000 C   0  0
    9.5546   -6.9378    0.0000 O   0  0
   11.3822   -2.9826    0.0000 C   0  0
   12.6891   -2.9826    0.0000 C   0  0
    8.4995   -5.8792    0.0000 O   0  0
   11.3788   -2.2344    0.0000 O   0  0
    7.7477   -5.8792    0.0000 P   0  0
    6.9995   -5.8792    0.0000 O   0  0
    7.7512   -5.1275    0.0000 O   0  0
    7.7477   -6.6275    0.0000 O   0  0
    6.2477   -5.8792    0.0000 P   0  0
    5.5029   -5.8826    0.0000 O   0  0
    6.2477   -5.1275    0.0000 O   0  0
    6.2477   -6.6275    0.0000 O   0  0
    4.8546   -6.2585    0.0000 C   0  0  2  0  0  0
    4.1995   -5.8861    0.0000 O   0  0
    4.8546   -7.0068    0.0000 C   0  0
    3.5477   -6.2585    0.0000 C   0  0  2  0  0  0
    4.1995   -7.3861    0.0000 C   0  0  1  0  0  0
    3.5477   -7.0068    0.0000 C   0  0  2  0  0  0
    2.8995   -5.8826    0.0000 C   0  0
    4.1995   -8.1344    0.0000 N   0  0
    2.9064   -7.3861    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 30 33  1  6
 31 34  1  6
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C12443

> <Synonyms>
dTDP-beta-L-daunosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-beta-L-daunosamine

> <Canonical_Smiles>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9270

> <Molecular_Formula>
C16H27N3O13P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.101916

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   24.0636  -17.9027    0.0000 C   0  0  2  0  0  0
   24.8532  -17.6441    0.0000 N   0  0
   23.4188  -17.4303    0.0000 O   0  0
   23.8188  -18.7130    0.0000 C   0  0
   25.4739  -18.1958    0.0000 C   0  0
   25.0257  -16.8337    0.0000 C   0  0
   22.7429  -17.9234    0.0000 C   0  0  1  0  0  0
   22.9912  -18.7130    0.0000 C   0  0  1  0  0  0
   26.2670  -17.9337    0.0000 N   0  0
   25.3119  -19.0027    0.0000 O   0  0
   25.8084  -16.5717    0.0000 C   0  0
   21.9567  -17.6682    0.0000 C   0  0
   22.5015  -19.3751    0.0000 O   0  0
   26.4360  -17.1234    0.0000 C   0  0
   21.3429  -18.2199    0.0000 O   0  0
   27.2222  -16.8648    0.0000 O   0  0
   20.5188  -18.2199    0.0000 P   0  0
   19.6946  -18.2199    0.0000 O   0  0
   20.5153  -19.0441    0.0000 O   0  0
   20.5153  -17.3958    0.0000 O   0  0
   18.8670  -18.2199    0.0000 P   0  0
   18.0429  -18.2199    0.0000 O   0  0
   18.8636  -19.0441    0.0000 O   0  0
   18.8636  -17.3958    0.0000 O   0  0
   17.3429  -18.6234    0.0000 C   0  0  1  0  0  0
   17.3360  -19.4372    0.0000 C   0  0
   16.6429  -18.2165    0.0000 O   0  0
   16.6291  -19.8406    0.0000 C   0  0  1  0  0  0
   15.9360  -18.6130    0.0000 C   0  0  1  0  0  0
   15.9291  -19.4268    0.0000 C   0  0  1  0  0  0
   15.2394  -18.2096    0.0000 C   0  0
   15.2119  -19.8303    0.0000 O   0  0
   25.9666  -15.7583    0.0000 C   0  0
   17.0333  -20.5416    0.0000 O   0  0
   16.2208  -20.5375    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 33  1  0
 12 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 22  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  1
 30 32  1  6
  7  8  1  0
 11 14  1  0
 29 30  1  0
  1  2  1  1
 28 34  1  6
  1  3  1  0
 28 35  1  1
M  END
> <Source_Id>
C12444

> <Synonyms>
dTDP-beta-D-mycarose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-beta-D-mycarose

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@](C)(O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9271

> <Molecular_Formula>
C17H28N2O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.101582

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    6.4720  -11.4402    0.0000 C   0  0  2  0  0  0
    7.2616  -11.1816    0.0000 N   0  0
    5.8272  -10.9678    0.0000 O   0  0
    6.2272  -12.2505    0.0000 C   0  0
    7.8823  -11.7333    0.0000 C   0  0
    7.4341  -10.3712    0.0000 C   0  0
    5.1513  -11.4609    0.0000 C   0  0  1  0  0  0
    5.3996  -12.2505    0.0000 C   0  0  1  0  0  0
    8.6754  -11.4712    0.0000 N   0  0
    7.7203  -12.5402    0.0000 O   0  0
    8.2168  -10.1092    0.0000 C   0  0
    4.3651  -11.2057    0.0000 C   0  0
    4.9099  -12.9126    0.0000 O   0  0
    8.8444  -10.6609    0.0000 C   0  0
    3.7513  -11.7574    0.0000 O   0  0
    9.6306  -10.4023    0.0000 O   0  0
    2.9272  -11.7574    0.0000 P   0  0
    2.1030  -11.7574    0.0000 O   0  0
    2.9237  -12.5816    0.0000 O   0  0
    2.9237  -10.9333    0.0000 O   0  0
    1.2754  -11.7574    0.0000 P   0  0
    0.4513  -11.7574    0.0000 O   0  0
    1.2720  -12.5816    0.0000 O   0  0
    1.2720  -10.9333    0.0000 O   0  0
   -0.2487  -12.1609    0.0000 C   0  0  1  0  0  0
   -0.2556  -12.9747    0.0000 C   0  0
   -0.9487  -11.7540    0.0000 O   0  0
   -0.9625  -13.3781    0.0000 C   0  0  2  0  0  0
   -1.6556  -12.1505    0.0000 C   0  0  1  0  0  0
   -1.6625  -12.9643    0.0000 C   0  0  1  0  0  0
   -2.3522  -11.7471    0.0000 C   0  0
   -2.3797  -13.3678    0.0000 O   0  0
    8.3750   -9.2958    0.0000 C   0  0
   -0.9689  -14.2031    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 33  1  0
 12 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 22  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  1
 30 32  1  6
  7  8  1  0
 11 14  1  0
 29 30  1  0
  1  2  1  1
  1  3  1  0
 28 34  1  1
M  END
> <Source_Id>
C12445

> <Synonyms>
dTDP-beta-D-olivose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-beta-D-olivose

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9272

> <Molecular_Formula>
C16H26N2O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.085932

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    6.8886  -19.3611    0.0000 C   0  0  2  0  0  0
    7.6782  -19.1025    0.0000 N   0  0
    6.2438  -18.8887    0.0000 O   0  0
    6.6438  -20.1714    0.0000 C   0  0
    8.2989  -19.6542    0.0000 C   0  0
    7.8507  -18.2921    0.0000 C   0  0
    5.5679  -19.3818    0.0000 C   0  0  1  0  0  0
    5.8162  -20.1714    0.0000 C   0  0  1  0  0  0
    9.0920  -19.3921    0.0000 N   0  0
    8.1369  -20.4611    0.0000 O   0  0
    8.6334  -18.0301    0.0000 C   0  0
    4.7817  -19.1266    0.0000 C   0  0
    5.3265  -20.8335    0.0000 O   0  0
    9.2610  -18.5818    0.0000 C   0  0
    4.1679  -19.6783    0.0000 O   0  0
   10.0472  -18.3232    0.0000 O   0  0
    3.3438  -19.6783    0.0000 P   0  0
    2.5196  -19.6783    0.0000 O   0  0
    3.3403  -20.5025    0.0000 O   0  0
    3.3403  -18.8542    0.0000 O   0  0
    1.6920  -19.6783    0.0000 P   0  0
    0.8679  -19.6783    0.0000 O   0  0
    1.6886  -20.5025    0.0000 O   0  0
    1.6886  -18.8542    0.0000 O   0  0
    0.1679  -20.0818    0.0000 C   0  0  1  0  0  0
    0.1610  -20.8956    0.0000 C   0  0
   -0.5321  -19.6749    0.0000 O   0  0
   -0.5459  -21.2990    0.0000 C   0  0  2  0  0  0
   -1.2390  -20.0714    0.0000 C   0  0  1  0  0  0
   -1.2459  -20.8852    0.0000 C   0  0  2  0  0  0
   -1.9356  -19.6680    0.0000 C   0  0
   -1.9631  -21.2887    0.0000 O   0  0
    8.7916  -17.2167    0.0000 C   0  0
   -0.5522  -22.1239    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 33  1  0
 12 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 22  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  1
 30 32  1  1
  7  8  1  0
 11 14  1  0
 29 30  1  0
  1  2  1  1
  1  3  1  0
 28 34  1  1
M  END
> <Source_Id>
C12446

> <Synonyms>
dTDP-beta-D-oliose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-beta-D-oliose

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@@H](O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9273

> <Molecular_Formula>
C16H26N2O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.085932

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   12.1357   -0.9838    0.0000 C   0  0  2  0  0  0
   12.5322    0.1334    0.0000 N   0  0
   11.5253   -0.5459    0.0000 O   0  0
   11.9046   -1.7011    0.0000 C   0  0
   11.8839    0.5162    0.0000 C   0  0
   13.1908    0.5162    0.0000 C   0  0
   10.9219   -0.9838    0.0000 C   0  0  1  0  0  0
   11.1495   -1.7011    0.0000 C   0  0  1  0  0  0
   11.8839    1.2748    0.0000 N   0  0
   11.2322    0.1438    0.0000 O   0  0
   13.1908    1.2748    0.0000 C   0  0
   10.2081   -0.7493    0.0000 C   0  0
   10.7046   -2.3045    0.0000 O   0  0
   12.5322    1.6507    0.0000 C   0  0
   13.8391    1.6507    0.0000 C   0  0
    9.6495   -1.2459    0.0000 O   0  0
   12.5288    2.3989    0.0000 O   0  0
    8.8977   -1.2459    0.0000 P   0  0
    8.1495   -1.2459    0.0000 O   0  0
    8.9012   -0.4942    0.0000 O   0  0
    8.8977   -1.9942    0.0000 O   0  0
    7.3977   -1.2459    0.0000 P   0  0
    6.6529   -1.2493    0.0000 O   0  0
    7.3977   -0.4942    0.0000 O   0  0
    7.3977   -1.9942    0.0000 O   0  0
    6.0046   -1.6252    0.0000 C   0  0  2  0  0  0
    5.3495   -1.2528    0.0000 O   0  0
    6.0046   -2.3735    0.0000 C   0  0
    4.6977   -1.6252    0.0000 C   0  0  2  0  0  0
    5.3495   -2.7528    0.0000 C   0  0
    4.6977   -2.3735    0.0000 C   0  0  2  0  0  0
    4.0495   -1.2493    0.0000 C   0  0
    4.0564   -2.7528    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
  9 14  1  0
 11 15  1  0
 12 16  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  6
 31 33  1  6
  7  8  1  0
 11 14  1  0
 30 31  1  0
M  END
> <Source_Id>
C12447

> <Synonyms>
dTDP-beta-L-rhodinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-beta-L-rhodinose

> <Canonical_Smiles>
C[C@@H]1O[C@H](CC[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

> <MMDid>
9274

> <Molecular_Formula>
C16H26N2O13P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.091017

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
    6.2723  -10.6851    0.0000 C   0  0
    5.4502  -10.1036    0.0000 C   0  0
    5.4054  -10.6851    0.0000 C   0  0
    4.9726   -9.5827    0.0000 N   0  0
    4.8679  -10.4419    0.0000 C   0  0
    4.5666  -11.0642    0.0000 C   0  0
    4.9667   -8.7709    0.0000 C   0  0
    6.2723  -10.1036    0.0000 C   0  0  2  0  0  0
    6.8271  -10.9569    0.0000 C   0  0  1  0  0  0
    7.6459  -10.8792    0.0000 O   0  0
    6.6458   -9.3917    0.0000 C   0  0
    7.4500   -9.3667    0.0000 O   0  0
    6.2417   -8.6875    0.0000 O   0  0
    7.8845  -10.0680    0.0000 C   0  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  9  1  1  0
  8  2  1  0
  8  9  1  0
  1  3  1  0
  9 10  1  1
  2  4  1  0
  8 11  1  1
  2  5  1  0
 11 12  1  0
  3  6  1  0
 11 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C12448
HMDB06406

> <Synonyms>
Ecgonine methyl ester
 Methyl ecgonine
Ecgonine methyl ester

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Ecgonine methyl ester

> <Canonical_Smiles>
COC(=O)[C@H]1[C@@H](O)CC2CCC1N2C

> <MMDid>
9275

> <Molecular_Formula>
C10H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.120844

$$$$

  SciTegic01210910582D

 13 14  0  0  1  0            999 V2000
    6.2723  -10.6851    0.0000 C   0  0
    5.4502  -10.1036    0.0000 C   0  0
    5.4054  -10.6851    0.0000 C   0  0
    4.9726   -9.5827    0.0000 N   0  0
    4.8679  -10.4419    0.0000 C   0  0
    4.5666  -11.0642    0.0000 C   0  0
    4.9667   -8.7709    0.0000 C   0  0
    6.2723  -10.1036    0.0000 C   0  0  1  0  0  0
    6.8271  -10.9569    0.0000 C   0  0  1  0  0  0
    7.6459  -10.8792    0.0000 O   0  0
    6.6458   -9.3917    0.0000 C   0  0
    7.4500   -9.3667    0.0000 O   0  0
    6.2417   -8.6875    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  9  1  1  0
  8  2  1  0
  8  9  1  0
  1  3  1  0
  9 10  1  1
  2  4  1  0
  8 11  1  6
  2  5  1  0
 11 12  1  0
  3  6  1  0
 11 13  2  0
M  END
> <Source_Id>
C12449
HMDB06348

> <Synonyms>
Pseudoecgonine
Pseudoecgonine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pseudoecgonine

> <Canonical_Smiles>
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)O

> <MMDid>
9276

> <Molecular_Formula>
C9H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.105194

$$$$

  SciTegic01210910582D

 60 64  0  0  1  0            999 V2000
   -2.2212  -11.8400    0.0000 C   0  0
   -3.0433  -11.2585    0.0000 C   0  0
   -3.0881  -11.8400    0.0000 C   0  0
   -3.5209  -10.7376    0.0000 N   0  0
   -3.6256  -11.5968    0.0000 C   0  0
   -3.9269  -12.2191    0.0000 C   0  0
   -3.5268   -9.9258    0.0000 C   0  0
   -2.2212  -11.2585    0.0000 C   0  0  1  0  0  0
   -1.6664  -12.1118    0.0000 C   0  0  1  0  0  0
   -0.8476  -12.0341    0.0000 O   0  0
   -1.8477  -10.5466    0.0000 C   0  0
   -1.0435  -10.5216    0.0000 S   0  0
   -2.2518   -9.8424    0.0000 O   0  0
    3.0668   -5.8491    0.0000 N   0  0
    3.3772   -7.1526    0.0000 C   0  0  2  0  0  0
    4.3772   -5.8491    0.0000 C   0  0
    3.0634   -5.0940    0.0000 C   0  0
    3.9978   -6.7043    0.0000 O   0  0
    3.6047   -7.8595    0.0000 C   0  0  1  0  0  0
    4.3772   -5.0940    0.0000 C   0  0
    5.0358   -6.2353    0.0000 N   0  0
    3.7185   -4.7112    0.0000 N   0  0
    4.6082   -7.1422    0.0000 C   0  0  1  0  0  0
    4.3703   -7.8595    0.0000 C   0  0  1  0  0  0
    3.1634   -8.4629    0.0000 O   0  0
    5.0358   -4.7181    0.0000 C   0  0
    5.6841   -5.8491    0.0000 C   0  0
    5.3082   -6.9215    0.0000 C   0  0
    4.7530   -8.3974    0.0000 O   0  0
    5.6841   -5.0940    0.0000 N   0  0
    5.0358   -3.9669    0.0000 N   0  0
    6.3358   -7.4078    0.0000 O   0  0
    5.5496   -8.3905    0.0000 P   0  0
    7.5323   -7.4215    0.0000 P   0  0
    5.5361   -7.6767    0.0000 O   0  0
    6.2840   -8.4078    0.0000 O   0  0
    5.5565   -9.1457    0.0000 O   0  0
    7.5323   -9.0078    0.0000 O   0  0
    7.5254   -6.6629    0.0000 O   0  0
    8.2841   -7.4078    0.0000 O   0  0
    7.5289  -10.5388    0.0000 P   0  0
    6.7461  -10.5216    0.0000 O   0  0
    7.5392  -11.4250    0.0000 O   0  0
    8.2806  -10.5250    0.0000 O   0  0
    6.1013  -10.1491    0.0000 C   0  0
    5.4496  -10.5216    0.0000 C   0  0
    4.8013  -10.1491    0.0000 C   0  0
    5.4599  -11.1905    0.0000 C   0  0
    5.4668   -9.7491    0.0000 C   0  0
    4.1496  -10.5216    0.0000 C   0  0
    4.8013   -9.3974    0.0000 O   0  0
    3.5013  -10.1491    0.0000 N   0  0
    4.1496  -11.2733    0.0000 O   0  0
    2.8530  -10.5216    0.0000 C   0  0
    2.2013  -10.1491    0.0000 C   0  0
    1.5530  -10.5216    0.0000 C   0  0
    0.9047  -10.1491    0.0000 N   0  0
    1.5530  -11.2733    0.0000 O   0  0
    0.2530  -10.5216    0.0000 C   0  0
   -0.3953  -10.1457    0.0000 C   0  0
  5  6  1  0
  4  7  1  0
  9  1  1  0
  8  2  1  0
  8  9  1  0
  1  3  1  0
  9 10  1  1
  2  4  1  0
  8 11  1  6
  2  5  1  0
 11 12  1  0
  3  6  1  0
 11 13  2  0
  3  4  1  0
 15 14  1  6
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 19 25  1  1
 20 26  1  0
 21 27  2  0
 23 28  1  6
 24 29  1  1
 26 30  2  0
 26 31  1  0
 28 32  1  0
 29 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  2  0
 34 38  1  0
 34 39  1  0
 34 40  2  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 47 50  1  0
 47 51  1  0
 50 52  1  0
 50 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
 60 12  1  0
 20 22  1  0
 23 24  1  0
 27 30  1  0
M  END
> <Source_Id>
C12450
HMDB06403

> <Synonyms>
Pseudoecgonyl-CoA
Pseudoecgonyl-CoA

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pseudoecgonyl-CoA

> <Canonical_Smiles>
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(=O)(O)O)n4cnc5c(N)ncnc45

> <MMDid>
9277

> <Molecular_Formula>
C30H49N8O18P3S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.209844

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    9.3322   -8.0115    0.0000 C   0  0
    9.3322   -9.4130    0.0000 C   0  0
   10.5489  -10.1138    0.0000 C   0  0
   10.5489   -7.3107    0.0000 C   0  0
   11.7584   -8.0115    0.0000 C   0  0
   11.7525   -9.4130    0.0000 C   0  0
   12.9632  -10.1191    0.0000 C   0  0
   12.9751   -7.3160    0.0000 C   0  0
   14.1859   -8.0219    0.0000 C   0  0
   14.1733   -9.4198    0.0000 C   0  0
   15.3774  -10.1296    0.0000 C   0  0
   16.5945   -9.4417    0.0000 C   0  0
   16.6070   -8.0438    0.0000 C   0  0
   15.4027   -7.3340    0.0000 C   0  0
   12.9811   -5.9145    0.0000 O   0  0
   12.9605  -11.5206    0.0000 O   0  0
   10.5506   -5.9092    0.0000 O   0  0
   15.3649  -11.5311    0.0000 O   0  0
   17.7979  -10.1422    0.0000 C   0  0
   17.7931  -11.5437    0.0000 C   0  0  2  0  0  0
   19.0044  -12.2487    0.0000 C   0  0
   16.5770  -12.2402    0.0000 C   0  0
   16.5663  -13.6388    0.0000 C   0  0
   17.7748  -14.3488    0.0000 O   0  0
   15.3474  -14.3304    0.0000 O   0  0
   19.0013  -10.8288    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  8 15  2  0
  6  7  1  0
  7 16  2  0
  7 10  1  0
  4 17  1  0
  9  8  1  0
 11 18  1  0
  8  5  1  0
 12 19  1  0
  5  4  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  6
 20 22  1  0
  1  2  2  0
 22 23  1  0
  2  3  1  0
 23 24  1  0
  3  6  2  0
 23 25  2  0
  9 10  2  0
 20 26  1  1
M  END
> <Source_Id>
C12451

> <Synonyms>
Fridamycin E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fridamycin E

> <Canonical_Smiles>
C[C@](O)(CC(=O)O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O

> <MMDid>
9278

> <Molecular_Formula>
C19H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.089605

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -0.5920  -23.9025    0.0000 C   0  0
   -1.4141  -23.3210    0.0000 C   0  0
   -1.4589  -23.9025    0.0000 C   0  0
   -1.8917  -22.8001    0.0000 N   0  0
   -1.9964  -23.6593    0.0000 C   0  0
   -2.2977  -24.2816    0.0000 C   0  0
   -1.8976  -21.9883    0.0000 C   0  0
   -0.5920  -23.3210    0.0000 C   0  0
   -0.0372  -24.1743    0.0000 C   0  0  2  0  0  0
    0.5458  -24.7542    0.0000 O   0  0
    1.3708  -24.7542    0.0000 C   0  0
    1.7833  -25.4686    0.0000 O   0  0
    1.7833  -24.0397    0.0000 C   0  0
  8  2  1  0
  8  9  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  4  1  0
  9 10  1  6
  5  6  1  0
 10 11  1  0
  4  7  1  0
 11 12  2  0
  9  1  1  0
 11 13  1  0
M  END
> <Source_Id>
C12452
C12453

> <Synonyms>
Acetyltropine
 3-Acetyltropine
Acetylpseudotropine

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Acetyltropine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)C

> <MMDid>
9279

> <Molecular_Formula>
C10H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.125929

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    3.8917  -11.7208    0.0000 C   0  0
    3.8917  -12.5458    0.0000 C   0  0
    4.6079  -12.9583    0.0000 N   0  0
    5.3199  -12.5458    0.0000 C   0  0
    5.3199  -11.7208    0.0000 C   0  0
    4.6079  -11.3083    0.0000 C   0  0
    3.1774  -12.9587    0.0000 C   0  0
    2.4644  -12.5445    0.0000 C   0  0
    1.7501  -12.9574    0.0000 C   0  0
    1.7506  -13.7824    0.0000 C   0  0
    2.4653  -14.1945    0.0000 N   0  0
    3.1795  -13.7816    0.0000 C   0  0
    4.6000  -10.4833    0.0000 C   0  0
    5.3105  -10.0640    0.0000 C   0  0
    5.3027   -9.2390    0.0000 N   0  0
    4.5843   -8.8333    0.0000 C   0  0
    3.8738   -9.2526    0.0000 C   0  0
    3.8816  -10.0776    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
  6 13  1  0
  2  7  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <Source_Id>
C12454

> <Synonyms>
Anatalline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anatalline

> <Canonical_Smiles>
C1CC(CC(N1)c2cccnc2)c3cccnc3

> <MMDid>
9280

> <Molecular_Formula>
C15H17N3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.142247

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
    1.8000   -0.4625    0.0000 O   0  0
    1.8042   -1.2875    0.0000 C   0  0
    1.0917   -1.7000    0.0000 C   0  0
    0.3792   -1.2917    0.0000 C   0  0
   -0.3333   -1.7042    0.0000 C   0  0
   -1.0458   -1.2958    0.0000 C   0  0
   -1.7583   -1.7083    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  2  0
  6  7  1  0
M  END
> <Source_Id>
C12455

> <Synonyms>
5-Aminopentanal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Aminopentanal

> <Canonical_Smiles>
NCCCCC=O

> <MMDid>
9281

> <Molecular_Formula>
C5H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.084064

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   24.9759  -16.0142    0.0000 C   0  0
   24.9793  -16.8451    0.0000 C   0  0
   25.6915  -15.6001    0.0000 C   0  0
   25.6949  -17.2585    0.0000 C   0  0
   26.4099  -16.0108    0.0000 C   0  0
   26.4134  -16.8417    0.0000 C   0  0
   25.6949  -18.0852    0.0000 C   0  0
   27.1283  -17.2474    0.0000 O   0  0
   26.4134  -18.5027    0.0000 C   0  0
   26.4134  -19.3302    0.0000 C   0  0
   27.1283  -19.7435    0.0000 C   0  0
   25.6949  -19.7435    0.0000 C   0  0
   22.1125  -16.0208    0.0000 O   0  0
   22.8291  -15.6042    0.0000 C   0  0
   23.5458  -16.0167    0.0000 C   0  0
   24.2625  -15.6000    0.0000 C   0  0
   22.8273  -14.7750    0.0000 O   0  0
   23.5476  -16.8458    0.0000 O   0  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
  5  6  2  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
 15 16  1  0
 16  1  1  0
 13 14  1  0
 14 15  1  0
 14 17  2  0
 15 18  2  0
M  END
> <Source_Id>
C12456

> <Synonyms>
3-Dimethylallyl-4-hydroxyphenylpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dimethylallyl-4-hydroxyphenylpyruvate

> <Canonical_Smiles>
CC(=CCc1cc(CC(=O)C(=O)O)ccc1O)C

> <MMDid>
9282

> <Molecular_Formula>
C14H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.10486

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.9717  -13.4684    0.0000 C   0  0
   20.9751  -14.2992    0.0000 C   0  0
   21.6874  -13.0543    0.0000 C   0  0
   21.6908  -14.7126    0.0000 C   0  0
   22.4057  -13.4650    0.0000 C   0  0
   22.4092  -14.2958    0.0000 C   0  0
   21.6908  -15.5393    0.0000 C   0  0
   23.1241  -14.7016    0.0000 O   0  0
   22.4092  -15.9569    0.0000 C   0  0
   22.4092  -16.7844    0.0000 C   0  0
   23.1241  -17.1977    0.0000 C   0  0
   21.6908  -17.1977    0.0000 C   0  0
   18.8209  -13.0584    0.0000 O   0  0
   19.5375  -13.4709    0.0000 C   0  0
   20.2542  -13.0542    0.0000 C   0  0
   19.5393  -14.3000    0.0000 O   0  0
   20.2524  -12.2250    0.0000 O   0  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
  5  6  2  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
 15  1  1  0
 13 14  1  0
 14 16  2  0
 14 15  1  0
 15 17  1  0
M  END
> <Source_Id>
C12457

> <Synonyms>
3-Dimethylallyl-4-hydroxymandelic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dimethylallyl-4-hydroxymandelic acid

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(O)C(=O)O)C

> <MMDid>
9283

> <Molecular_Formula>
C13H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.10486

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   23.4651  -16.4842    0.0000 C   0  0
   24.1801  -16.9017    0.0000 C   0  0
   23.4651  -15.6568    0.0000 O   0  0
   24.1835  -17.7326    0.0000 C   0  0
   24.8957  -16.4876    0.0000 C   0  0
   24.8991  -18.1460    0.0000 C   0  0
   25.6141  -16.8983    0.0000 C   0  0
   25.6176  -17.7292    0.0000 C   0  0
   24.8991  -18.9727    0.0000 C   0  0
   26.3324  -18.1349    0.0000 O   0  0
   25.6176  -19.3902    0.0000 C   0  0
   25.6176  -20.2177    0.0000 C   0  0
   26.3324  -20.6310    0.0000 C   0  0
   24.8991  -20.6310    0.0000 C   0  0
   22.7379  -16.9046    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
  1 15  1  0
M  END
> <Source_Id>
C12458

> <Synonyms>
3-Dimethylallyl-4-hydroxybenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dimethylallyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(=O)O)C

> <MMDid>
9284

> <Molecular_Formula>
C12H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.094295

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
    6.3068   -3.7759    0.0000 C   0  0
    7.0217   -4.1934    0.0000 C   0  0
    6.3068   -2.9484    0.0000 O   0  0
    7.0251   -5.0242    0.0000 C   0  0
    7.7374   -3.7793    0.0000 C   0  0
    7.7408   -5.4376    0.0000 C   0  0
    8.4557   -4.1900    0.0000 C   0  0
    8.4592   -5.0208    0.0000 C   0  0
    7.7408   -6.2643    0.0000 C   0  0
    9.1741   -5.4266    0.0000 O   0  0
    8.4592   -6.6819    0.0000 C   0  0
    8.4592   -7.5094    0.0000 C   0  0
    9.1741   -7.9227    0.0000 C   0  0
    7.7408   -7.9227    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
M  END
> <Source_Id>
C12459

> <Synonyms>
3-Dimethylallyl-4-hydroxybenzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dimethylallyl-4-hydroxybenzaldehyde

> <Canonical_Smiles>
CC(=CCc1cc(C=O)ccc1O)C

> <MMDid>
9285

> <Molecular_Formula>
C12H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.09938

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   31.7693  -44.5296    0.0000 C   0  0
   31.7693  -43.7126    0.0000 C   0  0
   32.4745  -44.9346    0.0000 C   0  0
   31.0565  -44.9449    0.0000 O   0  0
   31.0530  -43.3042    0.0000 C   0  0
   32.4745  -43.3008    0.0000 C   0  0
   33.1762  -44.5296    0.0000 C   0  0
   32.4779  -45.7413    0.0000 C   0  0
   30.3444  -44.5365    0.0000 C   0  0
   30.3375  -43.7092    0.0000 C   0  0
   31.0530  -42.4941    0.0000 O   0  0
   33.1762  -43.7126    0.0000 C   0  0
   29.6461  -44.9415    0.0000 O   0  0
   29.3908  -43.3566    0.0000 N   0  0
   33.8863  -44.9382    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  9 13  2  0
 10 14  1  0
  7 12  1  0
  9 10  1  0
  7 15  1  0
M  END
> <Source_Id>
C12466

> <Synonyms>
3-Amino-4,7-dihydroxy-8-methylcoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-4,7-dihydroxy-8-methylcoumarin

> <Canonical_Smiles>
Cc1c(O)ccc2C(=C(N)C(=O)Oc12)O

> <MMDid>
9286

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   44.6359  -26.8212    0.0000 C   0  0
   44.6359  -26.0043    0.0000 C   0  0
   45.3411  -27.2263    0.0000 C   0  0
   43.9232  -27.2366    0.0000 O   0  0
   43.9197  -25.5958    0.0000 C   0  0
   45.3411  -25.5924    0.0000 C   0  0
   46.0428  -26.8212    0.0000 C   0  0
   43.2111  -26.8281    0.0000 C   0  0
   43.2042  -26.0009    0.0000 C   0  0
   43.9197  -24.7858    0.0000 O   0  0
   46.0428  -26.0043    0.0000 C   0  0
   42.5128  -27.2332    0.0000 O   0  0
   42.2574  -25.6483    0.0000 N   0  0
   46.7530  -27.2298    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
  9 13  1  0
  7 11  1  0
  8  9  1  0
  7 14  1  0
M  END
> <Source_Id>
C12468

> <Synonyms>
3-Amino-4,7-dihydroxycoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-4,7-dihydroxycoumarin

> <Canonical_Smiles>
NC1=C(O)c2ccc(O)cc2OC1=O

> <MMDid>
9287

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.037509

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   44.5776  -35.3212    0.0000 C   0  0
   44.5776  -34.5043    0.0000 C   0  0
   45.2828  -35.7263    0.0000 C   0  0
   43.8648  -35.7366    0.0000 O   0  0
   43.8613  -34.0958    0.0000 C   0  0
   45.2828  -34.0924    0.0000 C   0  0
   45.9845  -35.3212    0.0000 C   0  0
   43.1527  -35.3281    0.0000 C   0  0
   43.1458  -34.5009    0.0000 C   0  0
   43.8613  -33.2858    0.0000 O   0  0
   45.9845  -34.5043    0.0000 C   0  0
   42.4544  -35.7332    0.0000 O   0  0
   42.1991  -34.1483    0.0000 N   0  0
   46.6947  -35.7298    0.0000 O   0  0
   45.2837  -36.5513    0.0000 Cl  0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
  9 13  1  0
  7 11  1  0
  8  9  1  0
  7 14  1  0
  1  2  2  0
  3 15  1  0
M  END
> <Source_Id>
C12469

> <Synonyms>
3-Amino-4,7-dihydroxy-8-chlorocoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-4,7-dihydroxy-8-chlorocoumarin

> <Canonical_Smiles>
NC1=C(O)c2ccc(O)c(Cl)c2OC1=O

> <MMDid>
9288

> <Molecular_Formula>
C9H6ClNO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.99853671

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   25.8026  -16.6217    0.0000 C   0  0
   26.5176  -17.0392    0.0000 C   0  0
   25.8026  -15.7943    0.0000 O   0  0
   26.5210  -17.8701    0.0000 C   0  0
   27.2332  -16.6251    0.0000 C   0  0
   27.2366  -18.2835    0.0000 C   0  0
   27.9516  -17.0358    0.0000 C   0  0
   27.9551  -17.8667    0.0000 C   0  0
   27.2366  -19.1102    0.0000 C   0  0
   28.6699  -18.2724    0.0000 O   0  0
   27.9551  -19.5277    0.0000 C   0  0
   27.9551  -20.3552    0.0000 C   0  0
   28.6699  -20.7685    0.0000 C   0  0
   27.2366  -20.7685    0.0000 C   0  0
   25.0754  -17.0421    0.0000 N   0  0
   22.6891  -15.8620    0.0000 C   0  0
   22.6891  -16.6832    0.0000 C   0  0
   21.9797  -15.4570    0.0000 C   0  0
   23.4019  -15.4467    0.0000 O   0  0
   23.4054  -17.0958    0.0000 C   0  0
   21.9797  -17.0992    0.0000 C   0  0
   21.2739  -15.8620    0.0000 C   0  0
   21.9763  -14.6462    0.0000 Cl  0  0
   24.1223  -15.8551    0.0000 C   0  0
   24.1292  -16.6866    0.0000 C   0  0
   23.4054  -17.9100    0.0000 O   0  0
   21.2739  -16.6832    0.0000 C   0  0
   20.5756  -15.4605    0.0000 O   0  0
   24.8247  -15.4501    0.0000 O   0  0
  1 15  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 25 15  1  0
 22 27  1  0
 24 25  1  0
M  END
> <Source_Id>
C12471

> <Synonyms>
Chlorobiocic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorobiocic acid

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)C

> <MMDid>
9289

> <Molecular_Formula>
C21H18ClNO6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.08226671

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   27.3693  -16.1926    0.0000 C   0  0
   28.0842  -16.6100    0.0000 C   0  0
   27.3693  -15.3651    0.0000 O   0  0
   28.0876  -17.4409    0.0000 C   0  0
   28.7999  -16.1960    0.0000 C   0  0
   28.8033  -17.8543    0.0000 C   0  0
   29.5182  -16.6066    0.0000 C   0  0
   29.5217  -17.4375    0.0000 C   0  0
   28.8033  -18.6810    0.0000 C   0  0
   30.2366  -17.8432    0.0000 O   0  0
   29.5217  -19.0986    0.0000 C   0  0
   29.5217  -19.9260    0.0000 C   0  0
   30.2366  -20.3393    0.0000 C   0  0
   28.8033  -20.3393    0.0000 C   0  0
   26.6420  -16.6130    0.0000 N   0  0
   22.1381  -15.0314    0.0000 O   0  0
   21.4357  -15.4363    0.0000 C   0  0  1  0  0  0
   21.4357  -16.2574    0.0000 C   0  0  1  0  0  0
   20.7229  -15.0314    0.0000 O   0  0
   20.7229  -16.6736    0.0000 C   0  0  1  0  0  0
   21.9999  -16.7466    0.0000 O   0  0
   20.0247  -15.4363    0.0000 C   0  0
   20.0247  -16.2574    0.0000 C   0  0  2  0  0  0
   20.7229  -17.4878    0.0000 O   0  0
   19.5347  -14.5904    0.0000 C   0  0
   19.1821  -15.6005    0.0000 C   0  0
   19.3145  -16.6633    0.0000 O   0  0
   24.2558  -15.4329    0.0000 C   0  0
   24.2558  -16.2540    0.0000 C   0  0
   23.5423  -15.0279    0.0000 C   0  0
   24.9686  -15.0176    0.0000 O   0  0
   24.9721  -16.6667    0.0000 C   0  0
   23.5423  -16.6701    0.0000 C   0  0
   22.8364  -15.4329    0.0000 C   0  0
   23.5389  -14.2171    0.0000 Cl  0  0
   25.6848  -15.4260    0.0000 C   0  0
   25.6917  -16.2574    0.0000 C   0  0
   24.9721  -17.4809    0.0000 O   0  0
   22.8364  -16.2540    0.0000 C   0  0
   26.3873  -15.0210    0.0000 O   0  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
  1 15  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 20 23  1  0
 20 24  1  6
 22 25  1  0
 22 26  1  0
 23 27  1  1
 22 23  1  0
 17 16  1  1
 28 29  2  0
 28 30  1  0
 28 31  1  0
 29 32  1  0
 29 33  1  0
 30 34  2  0
 30 35  1  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
 33 39  2  0
 34 16  1  0
 36 40  2  0
 37 15  1  0
 34 39  1  0
 36 37  1  0
M  END
> <Source_Id>
C12472

> <Synonyms>
Novclobiocin 105

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Novclobiocin 105

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(=O)NC2=C(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(Cl)c3OC2=O)C

> <MMDid>
9290

> <Molecular_Formula>
C28H30ClNO10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.15582671

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
   27.6984  -17.0759    0.0000 C   0  0
   28.4134  -17.4934    0.0000 C   0  0
   27.6984  -16.2484    0.0000 O   0  0
   28.4168  -18.3242    0.0000 C   0  0
   29.1290  -17.0793    0.0000 C   0  0
   29.1324  -18.7376    0.0000 C   0  0
   29.8474  -17.4900    0.0000 C   0  0
   29.8509  -18.3208    0.0000 C   0  0
   29.1324  -19.5643    0.0000 C   0  0
   30.5658  -18.7266    0.0000 O   0  0
   29.8509  -19.9819    0.0000 C   0  0
   29.8509  -20.8094    0.0000 C   0  0
   30.5658  -21.2227    0.0000 C   0  0
   29.1324  -21.2227    0.0000 C   0  0
   26.9712  -17.4963    0.0000 N   0  0
   24.5974  -16.3205    0.0000 C   0  0
   24.5974  -17.1374    0.0000 C   0  0
   23.8922  -15.9196    0.0000 C   0  0
   25.3061  -15.9093    0.0000 O   0  0
   25.3096  -17.5500    0.0000 C   0  0
   23.8922  -17.5534    0.0000 C   0  0
   23.1906  -16.3205    0.0000 C   0  0
   23.8888  -15.1129    0.0000 Cl  0  0
   26.0181  -16.3136    0.0000 C   0  0
   26.0250  -17.1408    0.0000 C   0  0
   25.3096  -18.3601    0.0000 O   0  0
   23.1906  -17.1374    0.0000 C   0  0
   22.4964  -15.9231    0.0000 O   0  0
   26.7206  -15.9127    0.0000 O   0  0
   21.7940  -16.3239    0.0000 C   0  0  1  0  0  0
   21.7940  -17.1408    0.0000 C   0  0  1  0  0  0
   21.0812  -15.9231    0.0000 O   0  0
   21.0812  -17.5569    0.0000 C   0  0  1  0  0  0
   22.4290  -17.7133    0.0000 O   0  0
   20.3872  -16.3239    0.0000 C   0  0
   20.3872  -17.1408    0.0000 C   0  0  2  0  0  0
   21.0812  -18.3670    0.0000 O   0  0
   19.9055  -15.4821    0.0000 C   0  0
   19.5487  -16.4881    0.0000 C   0  0
   19.6853  -17.5466    0.0000 O   0  0
   18.8667  -17.5417    0.0000 C   0  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
  1 15  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 25 15  1  0
 30 28  1  1
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 33 36  1  0
 33 37  1  6
 35 38  1  0
 35 39  1  0
 36 40  1  1
 22 27  1  0
 24 25  1  0
 35 36  1  0
 40 41  1  0
M  END
> <Source_Id>
C12473

> <Synonyms>
Novclobiocin 104

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Novclobiocin 104

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)O)OC1(C)C

> <MMDid>
9291

> <Molecular_Formula>
C29H32ClNO10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.17147671

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   25.7943  -17.0717    0.0000 C   0  0
   26.5092  -17.4892    0.0000 C   0  0
   25.7943  -16.2443    0.0000 O   0  0
   26.5126  -18.3201    0.0000 C   0  0
   27.2249  -17.0751    0.0000 C   0  0
   27.2283  -18.7335    0.0000 C   0  0
   27.9432  -17.4858    0.0000 C   0  0
   27.9467  -18.3167    0.0000 C   0  0
   27.2283  -19.5602    0.0000 C   0  0
   28.6616  -18.7224    0.0000 O   0  0
   27.9467  -19.9777    0.0000 C   0  0
   27.9467  -20.8052    0.0000 C   0  0
   28.6616  -21.2185    0.0000 C   0  0
   27.2283  -21.2185    0.0000 C   0  0
   25.0670  -17.4921    0.0000 N   0  0
   22.6766  -16.3121    0.0000 C   0  0
   22.6766  -17.1332    0.0000 C   0  0
   21.9672  -15.9070    0.0000 C   0  0
   23.3936  -15.8967    0.0000 O   0  0
   23.3971  -17.5458    0.0000 C   0  0
   21.9672  -17.5492    0.0000 C   0  0
   21.2614  -16.3121    0.0000 C   0  0
   21.9638  -15.0962    0.0000 C   0  0
   24.1098  -16.3052    0.0000 C   0  0
   24.1167  -17.1366    0.0000 C   0  0
   23.3971  -18.3600    0.0000 O   0  0
   21.2614  -17.1332    0.0000 C   0  0
   20.5631  -15.9105    0.0000 O   0  0
   24.8122  -15.9001    0.0000 O   0  0
  1 15  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 25 15  1  0
 22 27  1  0
 24 25  1  0
M  END
> <Source_Id>
C12474

> <Synonyms>
Novobiocic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Novobiocic acid

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(=O)NC2=C(O)c3ccc(O)c(C)c3OC2=O)C

> <MMDid>
9292

> <Molecular_Formula>
C22H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.136889

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   27.3401  -17.0259    0.0000 C   0  0
   28.0551  -17.4434    0.0000 C   0  0
   27.3401  -16.1984    0.0000 O   0  0
   28.0585  -18.2742    0.0000 C   0  0
   28.7707  -17.0293    0.0000 C   0  0
   28.7741  -18.6876    0.0000 C   0  0
   29.4891  -17.4400    0.0000 C   0  0
   29.4926  -18.2708    0.0000 C   0  0
   28.7741  -19.5143    0.0000 C   0  0
   30.2074  -18.6766    0.0000 O   0  0
   29.4926  -19.9319    0.0000 C   0  0
   29.4926  -20.7594    0.0000 C   0  0
   30.2074  -21.1727    0.0000 C   0  0
   28.7741  -21.1727    0.0000 C   0  0
   26.6129  -17.4463    0.0000 N   0  0
   22.1506  -15.8814    0.0000 O   0  0
   21.4565  -16.2780    0.0000 C   0  0  1  0  0  0
   21.4565  -17.0909    0.0000 C   0  0  1  0  0  0
   20.7519  -15.8814    0.0000 O   0  0
   20.7519  -17.5070    0.0000 C   0  0  1  0  0  0
   22.0916  -17.6592    0.0000 O   0  0
   20.0621  -16.2780    0.0000 C   0  0
   20.0621  -17.0909    0.0000 C   0  0  2  0  0  0
   20.7519  -18.3128    0.0000 O   0  0
   19.5722  -15.4404    0.0000 C   0  0
   19.2279  -16.4422    0.0000 C   0  0
   19.3020  -17.5842    0.0000 O   0  0
   24.2474  -16.2746    0.0000 C   0  0
   24.2474  -17.0875    0.0000 C   0  0
   23.5380  -15.8779    0.0000 C   0  0
   24.9560  -15.8676    0.0000 O   0  0
   24.9595  -17.5001    0.0000 C   0  0
   23.5380  -17.5035    0.0000 C   0  0
   22.8405  -16.2746    0.0000 C   0  0
   23.5346  -15.0755    0.0000 C   0  0
   25.6639  -16.2677    0.0000 C   0  0
   25.6708  -17.0909    0.0000 C   0  0
   24.9595  -18.3059    0.0000 O   0  0
   22.8405  -17.0875    0.0000 C   0  0
   26.3581  -15.8710    0.0000 O   0  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
  1 15  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 20 23  1  0
 20 24  1  6
 22 25  1  0
 22 26  1  0
 23 27  1  1
 22 23  1  0
 17 16  1  1
 28 29  2  0
 28 30  1  0
 28 31  1  0
 29 32  1  0
 29 33  1  0
 30 34  2  0
 30 35  1  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
 33 39  2  0
 34 16  1  0
 36 40  2  0
 37 15  1  0
 34 39  1  0
 36 37  1  0
M  END
> <Source_Id>
C12475

> <Synonyms>
Desmethyldescarbamoylnovobiocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desmethyldescarbamoylnovobiocin

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C(=O)NC2=C(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3OC2=O)C

> <MMDid>
9293

> <Molecular_Formula>
C29H33NO10

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.210449

$$$$

  SciTegic01210910582D

 41 44  0  0  1  0            999 V2000
   27.6943  -16.6051    0.0000 C   0  0
   28.4092  -17.0225    0.0000 C   0  0
   27.6943  -15.7776    0.0000 O   0  0
   28.4126  -17.8534    0.0000 C   0  0
   29.1249  -16.6085    0.0000 C   0  0
   29.1283  -18.2668    0.0000 C   0  0
   29.8432  -17.0191    0.0000 C   0  0
   29.8467  -17.8500    0.0000 C   0  0
   29.1283  -19.0935    0.0000 C   0  0
   30.5616  -18.2557    0.0000 O   0  0
   29.8467  -19.5111    0.0000 C   0  0
   29.8467  -20.3385    0.0000 C   0  0
   30.5616  -20.7518    0.0000 C   0  0
   29.1283  -20.7518    0.0000 C   0  0
   26.9670  -17.0255    0.0000 N   0  0
   24.5932  -15.8496    0.0000 C   0  0
   24.5932  -16.6665    0.0000 C   0  0
   23.8880  -15.4486    0.0000 C   0  0
   25.3019  -15.4383    0.0000 O   0  0
   25.3054  -17.0791    0.0000 C   0  0
   23.8880  -17.0825    0.0000 C   0  0
   23.1864  -15.8496    0.0000 C   0  0
   23.8846  -14.6420    0.0000 C   0  0
   26.0139  -15.8427    0.0000 C   0  0
   26.0208  -16.6699    0.0000 C   0  0
   25.3054  -17.8891    0.0000 O   0  0
   23.1864  -16.6665    0.0000 C   0  0
   22.4922  -15.4521    0.0000 O   0  0
   26.7164  -15.4417    0.0000 O   0  0
   21.7898  -15.8530    0.0000 C   0  0  1  0  0  0
   21.7898  -16.6699    0.0000 C   0  0  1  0  0  0
   21.0770  -15.4521    0.0000 O   0  0
   21.0770  -17.0860    0.0000 C   0  0  1  0  0  0
   22.4248  -17.2507    0.0000 O   0  0
   20.3830  -15.8530    0.0000 C   0  0
   20.3830  -16.6699    0.0000 C   0  0  2  0  0  0
   21.0770  -17.8960    0.0000 O   0  0
   19.9013  -15.0111    0.0000 C   0  0
   19.5445  -16.0172    0.0000 C   0  0
   19.6811  -17.0757    0.0000 O   0  0
   18.8573  -17.0791    0.0000 C   0  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  8  2  0
  1 15  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 25 15  1  0
 30 28  1  1
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 33 36  1  0
 33 37  1  6
 35 38  1  0
 35 39  1  0
 36 40  1  1
 40 41  1  0
 22 27  1  0
 24 25  1  0
 35 36  1  0
M  END
> <Source_Id>
C12476

> <Synonyms>
Descarbamoylnovobiocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Descarbamoylnovobiocin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C

> <MMDid>
9294

> <Molecular_Formula>
C30H35NO10

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.226099

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   16.3712  -12.5528    0.0000 N   0  0
   16.6413  -11.7731    0.0000 C   0  0
   15.9778  -11.2760    0.0000 C   0  0
   15.3029  -11.7505    0.0000 C   0  0
   15.5462  -12.5430    0.0000 C   0  0
   14.5225  -11.4831    0.0000 C   0  0
   15.9903  -10.4511    0.0000 C   0  0
   17.4301  -11.5316    0.0000 C   0  0
   14.3638  -10.6735    0.0000 O   0  0
   13.9006  -12.0253    0.0000 O   0  0
   18.0337  -12.0940    0.0000 O   0  0
   17.6154  -10.7276    0.0000 O   0  0
  4  6  1  0
  3  7  1  0
  1  2  1  0
  2  8  1  0
  2  3  2  0
  6  9  2  0
  3  4  1  0
  6 10  1  0
  5  1  1  0
  8 11  2  0
  4  5  2  0
  8 12  1  0
M  END
> <Source_Id>
C12477

> <Synonyms>
3-Methylpyrrole-2,4-dicarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylpyrrole-2,4-dicarboxylic acid

> <Canonical_Smiles>
Cc1c(c[nH]c1C(=O)O)C(=O)O

> <MMDid>
9295

> <Molecular_Formula>
C7H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.037509

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   26.8265  -19.0193    0.0000 C   0  0
   26.8146  -18.1900    0.0000 C   0  0
   27.5459  -19.4182    0.0000 C   0  0
   26.1074  -19.4492    0.0000 O   0  0
   26.0799  -17.7837    0.0000 C   0  0
   27.5220  -17.7595    0.0000 C   0  0
   28.2541  -18.9987    0.0000 C   0  0
   27.5611  -20.2372    0.0000 C   0  0
   25.3769  -19.0471    0.0000 C   0  0
   25.3579  -18.2075    0.0000 C   0  0
   26.0680  -16.9612    0.0000 O   0  0
   28.2421  -18.1694    0.0000 C   0  0
   28.9665  -19.3942    0.0000 O   0  0
   24.6763  -19.4665    0.0000 O   0  0
   24.3936  -17.8647    0.0000 N   0  0
   22.7208  -18.3978    0.0000 N   0  0
   22.9681  -17.5908    0.0000 C   0  0
   22.2752  -17.1088    0.0000 C   0  0
   21.6057  -17.6175    0.0000 C   0  0
   21.8808  -18.4135    0.0000 C   0  0
   23.7604  -17.3171    0.0000 C   0  0
   23.9168  -16.4946    0.0000 O   0  0
   20.8039  -17.3734    0.0000 C   0  0
   22.2589  -16.2714    0.0000 C   0  0
   20.6128  -16.5574    0.0000 O   0  0
   20.2917  -17.9000    0.0000 O   0  0
  6 12  2  0
  7 13  1  0
  9 14  2  0
 10 15  1  0
  7 12  1  0
  9 10  1  0
 17 18  2  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  2  6  1  0
 17 21  1  0
 21 15  1  0
  3  7  2  0
 21 22  2  0
  3  8  1  0
 19 23  1  0
  4  9  1  0
 18 24  1  0
  5 10  2  0
 23 25  2  0
 23 26  1  0
  5 11  1  0
M  END
> <Source_Id>
C12478

> <Synonyms>
Coumeroic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumeroic acid

> <Canonical_Smiles>
Cc1c(O)ccc2C(=C(NC(=O)c3[nH]cc(C(=O)O)c3C)C(=O)Oc12)O

> <MMDid>
9296

> <Molecular_Formula>
C17H14N2O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.080103

$$$$

  SciTegic01210910582D

 40 44  0  0  0  0            999 V2000
    8.7432  -17.1879    0.0000 C   0  0
    8.7432  -16.3668    0.0000 C   0  0
    8.0339  -17.5930    0.0000 C   0  0
    9.4602  -17.6033    0.0000 O   0  0
    9.4637  -15.9542    0.0000 C   0  0
    8.0339  -15.9508    0.0000 C   0  0
    7.3280  -17.1879    0.0000 C   0  0
    8.0305  -18.4038    0.0000 C   0  0
   10.1723  -17.1948    0.0000 C   0  0
   10.1792  -16.3634    0.0000 C   0  0
    9.4637  -15.1400    0.0000 O   0  0
    7.3280  -16.3668    0.0000 C   0  0
    6.6255  -17.5895    0.0000 O   0  0
   10.8747  -17.5999    0.0000 O   0  0
   10.9042  -16.1000    0.0000 N   0  0
   17.4724  -17.1651    0.0000 C   0  0
   17.4604  -16.3441    0.0000 C   0  0
   18.1876  -17.5598    0.0000 C   0  0
   16.7616  -17.5909    0.0000 O   0  0
   16.7341  -15.9420    0.0000 C   0  0
   18.1637  -15.9178    0.0000 C   0  0
   18.8874  -17.1445    0.0000 C   0  0
   18.2028  -18.3705    0.0000 C   0  0
   16.0436  -17.1929    0.0000 C   0  0
   16.0246  -16.3617    0.0000 C   0  0
   16.7222  -15.1279    0.0000 O   0  0
   18.8755  -16.3235    0.0000 C   0  0
   19.5957  -17.5359    0.0000 O   0  0
   15.3471  -17.6082    0.0000 O   0  0
   15.0644  -16.0230    0.0000 N   0  0
   13.4083  -16.5478    0.0000 N   0  0
   13.6556  -15.7491    0.0000 C   0  0
   12.9711  -15.2755    0.0000 C   0  0
   12.3057  -15.7758    0.0000 C   0  0
   12.5767  -16.5635    0.0000 C   0  0
   14.4395  -15.4796    0.0000 C   0  0
   14.5960  -14.6654    0.0000 O   0  0
   11.5122  -15.5359    0.0000 C   0  0
   12.9547  -14.4465    0.0000 C   0  0
   11.3253  -14.7282    0.0000 O   0  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  2  0
 10 15  1  0
  7 12  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 24 29  2  0
 25 30  1  0
 22 27  1  0
 24 25  1  0
 32 33  2  0
  9 10  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
 31 32  1  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
  2  5  1  0
 32 36  1  0
 36 30  1  0
  2  6  1  0
 36 37  2  0
  3  7  2  0
 34 38  1  0
  3  8  1  0
 33 39  1  0
  4  9  1  0
 38 40  2  0
 38 15  1  0
M  END
> <Source_Id>
C12479

> <Synonyms>
Coumermic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumermic acid

> <Canonical_Smiles>
Cc1c(O)ccc2C(=C(NC(=O)c3c[nH]c(C(=O)NC4=C(O)c5ccc(O)c(C)c5OC4=O)c3C)C(=O)Oc12)O

> <MMDid>
9297

> <Molecular_Formula>
C27H21N3O10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.122697

$$$$

  SciTegic01210910582D

 64 70  0  0  1  0            999 V2000
   29.1946   -7.4338    0.0000 O   0  0
   29.8967   -7.0172    0.0000 C   0  0  1  0  0  0
   29.8879   -6.1920    0.0000 C   0  0  1  0  0  0
   30.6181   -7.4186    0.0000 O   0  0
   30.6005   -5.7682    0.0000 C   0  0  1  0  0  0
   29.1736   -5.7937    0.0000 O   0  0
   31.3161   -7.0021    0.0000 C   0  0
   31.3073   -6.1768    0.0000 C   0  0  2  0  0  0
   30.5918   -4.9499    0.0000 O   0  0
   31.8151   -7.8469    0.0000 C   0  0
   32.1610   -6.8288    0.0000 C   0  0
   32.0130   -5.7635    0.0000 O   0  0
   32.8400   -5.7596    0.0000 C   0  0
   16.2922   -7.4897    0.0000 O   0  0
   15.5857   -7.8988    0.0000 C   0  0  1  0  0  0
   15.5857   -8.7241    0.0000 C   0  0  1  0  0  0
   14.8686   -7.4897    0.0000 O   0  0
   14.8686   -9.1402    0.0000 C   0  0  1  0  0  0
   16.2957   -9.1299    0.0000 O   0  0
   14.1663   -7.8988    0.0000 C   0  0
   14.1663   -8.7241    0.0000 C   0  0  2  0  0  0
   14.8686   -9.9586    0.0000 O   0  0
   13.6763   -7.0487    0.0000 C   0  0
   13.3195   -8.0630    0.0000 C   0  0
   13.4561   -9.1299    0.0000 O   0  0
   12.6292   -9.1250    0.0000 C   0  0
   18.3974   -7.0879    0.0000 C   0  0
   18.3974   -6.2710    0.0000 C   0  0
   17.6922   -7.4930    0.0000 C   0  0
   19.1102   -7.5033    0.0000 O   0  0
   19.1137   -5.8625    0.0000 C   0  0
   17.6922   -5.8591    0.0000 C   0  0
   16.9905   -7.0879    0.0000 C   0  0
   17.6888   -8.2996    0.0000 C   0  0
   19.8223   -7.0948    0.0000 C   0  0
   19.8292   -6.2676    0.0000 C   0  0
   19.1137   -5.0525    0.0000 O   0  0
   16.9905   -6.2710    0.0000 C   0  0
   20.5206   -7.4999    0.0000 O   0  0
   20.5500   -6.0042    0.0000 N   0  0
   27.0849   -7.0651    0.0000 C   0  0
   27.0729   -6.2483    0.0000 C   0  0
   27.7959   -7.4598    0.0000 C   0  0
   26.3782   -7.4909    0.0000 O   0  0
   26.3507   -5.8504    0.0000 C   0  0
   27.7720   -5.8262    0.0000 C   0  0
   28.4916   -7.0445    0.0000 C   0  0
   27.8111   -8.2663    0.0000 C   0  0
   25.6602   -7.0929    0.0000 C   0  0
   25.6412   -6.2659    0.0000 C   0  0
   26.3389   -5.0404    0.0000 O   0  0
   28.4796   -6.2277    0.0000 C   0  0
   24.9679   -7.5082    0.0000 O   0  0
   24.6894   -5.9272    0.0000 N   0  0
   23.0416   -6.4519    0.0000 N   0  0
   23.2848   -5.6575    0.0000 C   0  0
   22.6044   -5.1838    0.0000 C   0  0
   21.9432   -5.6842    0.0000 C   0  0
   22.2142   -6.4677    0.0000 C   0  0
   24.0645   -5.3880    0.0000 C   0  0
   24.2210   -4.5779    0.0000 O   0  0
   21.1539   -5.4443    0.0000 C   0  0
   22.5880   -4.3589    0.0000 C   0  0
   20.9669   -4.6407    0.0000 O   0  0
  8 12  1  1
  7  8  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  2  0
 29 34  1  0
 30 35  1  0
 31 36  2  0
 31 37  1  0
 32 38  2  0
 33 14  1  0
 35 39  2  0
 36 40  1  0
 33 38  1  0
 35 36  1  0
 15 14  1  1
 15 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 18 21  1  0
 18 22  1  6
 20 23  1  0
 20 24  1  0
 21 25  1  1
 20 21  1  0
 25 26  1  0
 12 13  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  2  0
 43 48  1  0
 44 49  1  0
 45 50  2  0
 45 51  1  0
 46 52  2  0
 47  1  1  0
 49 53  2  0
 50 54  1  0
 47 52  1  0
 49 50  1  0
 56 57  2  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
 55 56  1  0
 57 58  1  0
 58 59  2  0
 59 55  1  0
  4  7  1  0
 56 60  1  0
 60 54  1  0
  5  8  1  0
 60 61  2  0
  5  9  1  6
 58 62  1  0
  7 10  1  0
 57 63  1  0
  7 11  1  0
 62 64  2  0
 62 40  1  0
M  END
> <Source_Id>
C12480

> <Synonyms>
Coumermycin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumermycin D

> <Canonical_Smiles>
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4c[nH]c(C(=O)NC5=C(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)O)OC1(C)C

> <MMDid>
9298

> <Molecular_Formula>
C43H49N3O18

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.301117

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   18.7763   -7.7052    0.0000 N   0  0
   18.0770   -7.2879    0.0000 C   0  0
   19.4859   -7.2879    0.0000 C   0  0
   18.0770   -6.4714    0.0000 N   0  0
   17.3777   -7.6914    0.0000 O   0  0
   19.4859   -6.4714    0.0000 C   0  0
   18.7763   -6.0652    0.0000 C   0  0
   20.1824   -6.0652    0.0000 C   0  0
   18.7763   -5.2625    0.0000 O   0  0
   18.4417   -8.6417    0.0000 C   0  0  2  0  0  0
   17.7980   -8.1720    0.0000 O   0  0
   18.1980   -9.4547    0.0000 C   0  0
   17.1221   -8.6692    0.0000 C   0  0  1  0  0  0
   17.3704   -9.4547    0.0000 C   0  0  1  0  0  0
   16.3359   -8.4099    0.0000 C   0  0
   16.8849  -10.1168    0.0000 O   0  0
   15.7221   -8.9616    0.0000 O   0  0
   14.8980   -8.9616    0.0000 P   0  0
   14.0738   -8.9616    0.0000 O   0  0
   14.8945   -9.7858    0.0000 O   0  0
   14.8945   -8.1375    0.0000 O   0  0
   13.2462   -8.9616    0.0000 P   0  0
   12.4221   -8.9616    0.0000 O   0  0
   13.2428   -9.7858    0.0000 O   0  0
   13.2428   -8.1375    0.0000 O   0  0
   11.7221   -9.3651    0.0000 C   0  0  3  0  0  0
   11.7152  -10.1789    0.0000 C   0  0  1  0  0  0
   11.0221   -8.9582    0.0000 O   0  0
   11.0083  -10.5823    0.0000 C   0  0  1  0  0  0
   12.4290  -10.5961    0.0000 O   0  0
   10.3152   -9.3547    0.0000 C   0  0
   10.3083  -10.1685    0.0000 C   0  0  2  0  0  0
   11.0014  -11.4065    0.0000 O   0  0
    9.4811   -9.3513    0.0000 C   0  0
    9.5911  -10.5720    0.0000 O   0  0
    9.9792   -8.5625    0.0000 C   0  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 13 14  1  0
  3  6  2  0
  4  7  1  0
  6  8  1  0
  7  9  2  0
  6  7  1  0
 10  1  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
 26 23  1  4
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  6
 31 34  1  0
 32 35  1  1
 31 32  1  0
  2  5  2  0
 31 36  1  0
M  END
> <Source_Id>
C12481

> <Synonyms>
dTDP-5-dimethyl-L-lyxose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-5-dimethyl-L-lyxose

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O

> <MMDid>
9299

> <Molecular_Formula>
C17H28N2O15P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.096497

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   32.1902  -24.4462    0.0000 B   0  0
   32.1831  -23.0462    0.0000 O   0  0
   30.9813  -25.1523    0.0000 O   0  0
   33.4061  -25.1401    0.0000 O   0  0
  1  3  1  0
  1  2  1  0
  1  4  1  0
M  END
> <Source_Id>
C12486
D01089

> <Synonyms>
Boric acid
Boric acid (JP15/NF)
 Boric acid (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Boric acid

> <Canonical_Smiles>
OB(O)O

> <MMDid>
9300

> <Molecular_Formula>
BH3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
61.021157

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   18.4139  -17.1211    0.0000 C   0  0
   18.4139  -18.5242    0.0000 C   0  0
   19.6290  -19.2258    0.0000 C   0  0
   20.8442  -18.5242    0.0000 C   0  0
   20.8442  -17.1211    0.0000 C   0  0
   19.6290  -16.4196    0.0000 C   0  0
   22.0593  -19.2258    0.0000 C   0  0
   23.2744  -18.5242    0.0000 C   0  0
   23.2744  -17.1211    0.0000 C   0  0
   22.0593  -16.4196    0.0000 C   0  0
   22.0593  -15.0164    0.0000 C   0  0
   23.2765  -14.3137    0.0000 N   0  0
   24.4757  -15.0062    0.0000 C   0  0
   23.2765  -12.9119    0.0000 C   0  0
   25.6652  -14.3195    0.0000 C   0  0
   26.8593  -15.0092    0.0000 C   0  0
   28.0745  -14.3077    0.0000 C   0  0
   28.0747  -12.9046    0.0000 C   0  0
   26.8806  -12.2150    0.0000 C   0  0
   25.6654  -12.9163    0.0000 C   0  0
   29.3023  -12.1959    0.0000 C   0  0
   30.5175  -11.4944    0.0000 C   0  0
   30.0064  -13.4155    0.0000 C   0  0
   28.6034  -10.9854    0.0000 C   0  0
   30.3100  -17.1500    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <Source_Id>
C12490
D01093

> <Synonyms>
Butenafine hydrochloride
Butenafine hydrochloride (JAN/USAN)
 Mentax (TN)
 Volley (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Butenafine hydrochloride

> <Canonical_Smiles>
Cl.CN(Cc1ccc(cc1)C(C)(C)C)Cc2cccc3ccccc23

> <MMDid>
9301

> <Molecular_Formula>
C23H28ClN

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.19102671

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   26.5938  -18.9056    0.0000 C   0  0
   26.2274  -20.2543    0.0000 C   0  0
   27.3970  -21.0195    0.0000 N   0  0
   28.4859  -20.1436    0.0000 C   0  0
   27.9897  -18.9073    0.0000 C   0  0
   23.1743  -16.5077    0.0000 C   0  0
   23.1743  -17.9124    0.0000 C   0  0
   24.3938  -18.6148    0.0000 C   0  0
   25.6061  -17.9124    0.0000 C   0  0
   25.6061  -16.5077    0.0000 C   0  0
   24.3938  -15.8053    0.0000 C   0  0
   28.7588  -17.6618    0.0000 Cl  0  0
   24.3255  -20.0195    0.0000 N   0  3
   21.9581  -18.6155    0.0000 Cl  0  0
   23.1098  -20.7234    0.0000 O   0  5
   25.4011  -20.8622    0.0000 O   0  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9  1  1  0
  5 12  1  0
  1  2  2  0
  8 13  1  0
  2  3  1  0
  7 14  1  0
  3  4  1  0
 13 15  1  0
 13 16  2  0
  4  5  2  0
M  CHG  2  13   1  15  -1
M  END
> <Source_Id>
C12491

> <Synonyms>
Pyrrolnitrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrrolnitrin

> <Canonical_Smiles>
[O-][N+](=O)c1c(Cl)cccc1c2c[nH]cc2Cl

> <MMDid>
9302

> <Molecular_Formula>
C10H6Cl2N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.98063342

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.2553  -14.2413    0.0000 C   0  0
   20.2553  -15.6423    0.0000 C   0  0
   21.4716  -16.3428    0.0000 C   0  0
   22.6807  -15.6423    0.0000 C   0  0
   22.6807  -14.2413    0.0000 C   0  0
   21.4716  -13.5407    0.0000 C   0  0
   23.8853  -13.5407    0.0000 C   0  0
   25.0953  -14.2341    0.0000 C   0  0  2  0  0  0
   26.3053  -13.5336    0.0000 C   0  0
   27.5195  -14.2328    0.0000 O   0  0
   26.3036  -12.1326    0.0000 O   0  0
   25.0983  -15.6352    0.0000 N   0  0
   26.3133  -16.3331    0.0000 C   0  0
   26.3163  -17.7342    0.0000 C   0  0  1  0  0  0
   27.5251  -15.6299    0.0000 O   0  0
   25.1065  -18.4311    0.0000 C   0  0
   25.1097  -19.8322    0.0000 C   0  0
   26.3245  -20.5300    0.0000 C   0  0
   27.5363  -19.8267    0.0000 C   0  0  1  0  0  0
   27.5333  -18.4257    0.0000 C   0  0
   28.7512  -20.5247    0.0000 C   0  0
   28.7543  -21.9258    0.0000 C   0  0
   29.9629  -19.8215    0.0000 C   0  0
  5  6  2  0
  8 12  1  6
  6  1  1  0
 12 13  1  0
 14 13  1  6
  5  7  1  0
 13 15  2  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
  9 10  1  0
 19 21  1  1
  4  5  1  0
 21 22  1  0
  9 11  2  0
 21 23  1  0
M  END
> <Source_Id>
C12508

> <Synonyms>
Nateglinide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nateglinide

> <Canonical_Smiles>
CC(C)[C@H]1CCC[C@@H](C1)C(=O)N[C@H](Cc2ccccc2)C(=O)O

> <MMDid>
9303

> <Molecular_Formula>
C19H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.199094

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
   20.7345  -15.5244    0.0000 C   0  0  2  0  0  0
   20.7274  -16.9251    0.0000 C   0  0  2  0  0  0
   21.9448  -16.2231    0.0000 O   0  0
   17.0844  -17.6143    0.0000 C   0  0
   17.0844  -19.0150    0.0000 C   0  0
   18.3003  -19.7153    0.0000 C   0  0
   18.3003  -16.9140    0.0000 C   0  0
   19.5091  -17.6143    0.0000 C   0  0  1  0  0  0
   19.5030  -19.0150    0.0000 C   0  0
   20.7130  -19.7204    0.0000 C   0  0
   21.9291  -19.0253    0.0000 C   0  0  2  0  0  0
   21.9291  -17.6276    0.0000 C   0  0  1  0  0  0
   21.9520  -14.8336    0.0000 C   0  0
   23.1560  -15.5421    0.0000 C   0  0  1  0  0  0
   23.1468  -16.9442    0.0000 C   0  0  1  0  0  0
   24.4777  -17.3862    0.0000 C   0  0
   25.3090  -16.2572    0.0000 C   0  0
   24.4919  -15.1156    0.0000 C   0  0  2  0  0  0
   25.8914  -15.1172    0.0000 O   0  0
   26.3253  -13.7867    0.0000 C   0  0
   25.1939  -12.9631    0.0000 C   0  0
   24.0609  -13.7843    0.0000 C   0  0
   27.6578  -13.3553    0.0000 O   0  0
   23.1404  -19.7282    0.0000 C   0  0
   23.1375  -21.1288    0.0000 O   0  0
   24.3549  -19.0306    0.0000 O   0  0
   25.5664  -19.7334    0.0000 C   0  0
   15.8718  -19.7158    0.0000 O   0  0
   19.4966  -16.2137    0.0000 C   0  0
   23.1467  -14.1410    0.0000 C   0  0
  8  7  1  0
  7  4  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 14  1  0
  1  2  1  0
  1  3  1  6
  2  3  1  6
  8  9  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  6
 10 11  1  0
 20 23  2  0
 12 11  1  6
 11 24  1  6
  2  8  1  0
 24 25  2  0
  4  5  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
  2 12  1  0
  5 28  2  0
 12 15  1  0
  8 29  1  1
 14 13  1  0
 13  1  1  0
 14 30  1  1
  6  9  2  0
M  END
> <Source_Id>
C12512

> <Synonyms>
Eplerenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eplerenone

> <Canonical_Smiles>
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]14

> <MMDid>
9304

> <Molecular_Formula>
C24H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.20424

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   14.0500  -13.6833    0.0000 C   0  0
   14.0500  -14.4917    0.0000 C   0  0  1  0  0  0
   14.7537  -14.8958    0.0000 C   0  0
   14.7537  -13.2792    0.0000 C   0  0
   15.4532  -13.6833    0.0000 C   0  0  1  0  0  0
   15.4497  -14.4917    0.0000 C   0  0  1  0  0  0
   16.1457  -14.8989    0.0000 C   0  0
   16.8494  -14.4978    0.0000 C   0  0
   16.1528  -13.2822    0.0000 C   0  0  2  0  0  0
   16.8495  -13.6912    0.0000 C   0  0  2  0  0  0
   16.8630  -12.0788    0.0000 C   0  0
   16.1595  -12.4761    0.0000 C   0  0
   17.5555  -12.4877    0.0000 C   0  0  1  0  0  0
   17.5498  -13.2914    0.0000 C   0  0  1  0  0  0
   18.9414  -13.3086    0.0000 C   0  0
   18.9514  -12.5050    0.0000 C   0  0
   18.2584  -12.0945    0.0000 C   0  0  2  0  0  0
   15.4458  -12.8750    0.0000 C   0  0
   13.3500  -14.8917    0.0000 O   0  0
   17.5500  -11.6792    0.0000 C   0  0
   18.2542  -11.2833    0.0000 O   0  0
 13 11  1  0
 11 12  1  0
  9 12  1  1
  2  3  1  0
  6  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  1
 10  8  1  6
  9  5  1  0
  5  4  1  0
  4  1  1  0
  5 18  1  1
  2 19  1  1
  1  2  1  0
  9 10  1  0
 13 20  1  1
 10 14  1  0
 17 21  1  1
M  END
> <Source_Id>
C12525
HMDB00493
LMST02020053
DB01507

> <Synonyms>
5alpha-Androstan-3beta,17beta-diol
5a-Androstane-3b,17b-diol
LMST02020053
3Beta,17beta-dihydroxy-5alpha-androstane

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
5alpha-Androstan-3beta,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
9305

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   26.8694  -16.3717    0.0000 C   0  0
   28.0726  -17.0781    0.0000 C   0  0
   29.2881  -16.3833    0.0000 C   0  0
   29.2941  -14.9831    0.0000 C   0  0
   28.0845  -14.2777    0.0000 C   0  0
   26.8689  -14.9727    0.0000 N   0  0
   30.5096  -14.2881    0.0000 C   0  0
   31.7192  -14.9934    0.0000 O   0  0
   30.5157  -12.8879    0.0000 O   0  0
   32.9349  -14.2984    0.0000 C   0  0
   34.1445  -15.0038    0.0000 C   0  0
   18.3938  -18.4674    0.0000 C   0  0
   18.3938  -19.8676    0.0000 C   0  0
   19.6093  -20.5677    0.0000 S   0  0
   19.6093  -17.7673    0.0000 C   0  0
   20.8177  -18.4674    0.0000 C   0  0
   20.8116  -19.8676    0.0000 C   0  0
   22.0212  -20.5728    0.0000 C   0  0
   23.2369  -19.8780    0.0000 C   0  0
   23.2428  -18.4778    0.0000 C   0  0
   22.0332  -17.7724    0.0000 C   0  0
   20.5930  -16.7702    0.0000 C   0  0
   18.6059  -16.7702    0.0000 C   0  0
   24.4584  -17.7830    0.0000 C   0  0
   25.6634  -17.0742    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 12 13  1  0
 15 23  1  0
 20 24  1  0
  1  2  2  0
 24 25  3  0
 25  1  1  0
M  END
> <Source_Id>
C12531
D01132
DB00799

> <Synonyms>
Tazarotene
Tazarotene (JAN/USAN/INN)
 Avage (TN)
Tazarotene

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tazarotene

> <Canonical_Smiles>
CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2

> <MMDid>
9306

> <Molecular_Formula>
C21H21NO2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.1293

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   36.9421  -17.5248    0.0000 C   0  0
   36.9421  -18.9242    0.0000 C   0  0
   35.7272  -19.6240    0.0000 C   0  0
   34.5194  -18.9242    0.0000 C   0  0
   34.5194  -17.5248    0.0000 C   0  0
   35.7272  -16.8250    0.0000 C   0  0
   38.1538  -19.6246    0.0000 N   0  0
   33.3069  -16.8259    0.0000 S   0  0
   32.0956  -17.5266    0.0000 N   0  0
   30.8831  -16.8278    0.0000 C   0  0
   29.6751  -17.5287    0.0000 C   0  0
   28.4628  -16.8298    0.0000 C   0  0
   28.4616  -15.4303    0.0000 N   0  0
   29.6731  -14.7298    0.0000 C   0  0
   30.8856  -15.4286    0.0000 N   0  0
   27.2513  -17.5305    0.0000 O   0  0
   32.3197  -15.8285    0.0000 O   0  0
   34.3057  -15.8285    0.0000 O   0  0
   26.0388  -16.8317    0.0000 C   0  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1  2  2  0
 12 16  1  0
  5  8  1  0
  8 17  2  0
  2  3  1  0
  8 18  2  0
  8  9  1  0
 16 19  1  0
M  END
> <Source_Id>
C12540
D01141

> <Synonyms>
Sulfamonomethoxine
Sulfamonomethoxine (JAN/USAN/INN)
 Daimeton (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfamonomethoxine

> <Canonical_Smiles>
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1

> <MMDid>
9307

> <Molecular_Formula>
C11H12N4O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.063012

$$$$

  SciTegic01210910582D

 34 35  0  0  0  0            999 V2000
   22.2653  -17.0218    0.0000 N   0  0
   20.8835  -17.0147    0.0000 C   0  0
   22.9623  -15.6224    0.0000 C   0  0
   24.4138  -15.6294    0.0000 C   0  0
   25.0411  -14.4361    0.0000 N   0  0
   26.4230  -14.4432    0.0000 C   0  0
   24.3562  -13.2361    0.0000 C   0  0
   27.1200  -13.2499    0.0000 C   0  0
   26.4096  -15.9620    0.0000 C   0  0
   27.6112  -15.1337    0.0000 C   0  0
   28.5017  -13.2570    0.0000 C   0  0
   29.1824  -14.4588    0.0000 C   0  0
   30.5643  -14.4659    0.0000 C   0  0
   31.2612  -13.2726    0.0000 C   0  0
   30.5763  -12.0723    0.0000 C   0  0
   29.1944  -12.0654    0.0000 C   0  0
   20.1985  -15.8146    0.0000 C   0  0
   18.8167  -15.8076    0.0000 O   0  0
   22.9503  -18.4280    0.0000 C   0  0
   24.3311  -18.4213    0.0000 C   0  0
   25.0278  -19.6146    0.0000 N   0  0
   26.4098  -19.6079    0.0000 C   0  0
   27.1065  -20.8011    0.0000 C   0  0
   24.3428  -20.8147    0.0000 C   0  0
   26.3969  -17.8136    0.0000 C   0  0
   27.5974  -18.9099    0.0000 C   0  0
   28.4884  -20.7944    0.0000 C   0  0
   29.1806  -21.9902    0.0000 C   0  0
   30.5624  -21.9833    0.0000 C   0  0
   31.2475  -20.7832    0.0000 C   0  0
   30.5507  -19.5899    0.0000 C   0  0
   29.1688  -19.5966    0.0000 C   0  0
   25.3152  -16.4668    0.0000 O   0  0
   25.2384  -17.5767    0.0000 O   0  0
  2 17  1  0
  6  9  1  0
 17 18  1  0
  4  5  1  0
  1 19  1  0
  6 10  1  0
 19 20  1  0
  1  3  1  0
 20 21  1  0
  8 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  1  2  1  0
 21 24  1  0
  5  7  1  0
 22 25  1  0
  3  4  1  0
 22 26  1  0
  6  8  1  0
 23 27  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 16 11  1  0
  4 33  2  0
 20 34  2  0
M  END
> <Source_Id>
C12552
D01152

> <Synonyms>
Oxethazaine
 Oxetacaine
Oxethazaine (JP15/USAN)
 Oxetacaine (INN)
 Strocain (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Oxethazaine

> <Canonical_Smiles>
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2

> <MMDid>
9308

> <Molecular_Formula>
C28H41N3O3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.314792

$$$$

  SciTegic01210910582D

  5  3  0  0  0  0            999 V2000
   21.9114  -15.1490    0.0000 O   0  0
   21.9045  -16.5490    0.0000 C   0  0
   23.1132  -17.2552    0.0000 O   0  5
   20.6884  -17.2429    0.0000 C   0  0
   25.7296  -16.4925    0.0000 K   0  3
  2  3  1  0
  2  4  1  0
  1  2  2  0
M  CHG  2   3  -1   5   1
M  END
> <Source_Id>
C12554
D01154

> <Synonyms>
Potassium acetate
Potassium acetate (JAN/USP)
 Potassium acetate (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Potassium acetate

> <Canonical_Smiles>
[K+].CC(=O)[O-]

> <MMDid>
9309

> <Molecular_Formula>
C2H3KO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
97.9770119

$$$$

  SciTegic01210910582D

 35 35  0  0  1  0            999 V2000
   19.4162  -23.2911    0.0000 Cl  0  0
   29.7177  -18.8887    0.0000 Cl  0  5
   22.5280  -23.2212    0.0000 O   0  0
   26.1089  -19.5423    0.0000 C   0  0  2  0  0  0
   26.1089  -20.9314    0.0000 N   0  0
   27.3121  -21.6260    0.0000 C   0  0
   28.5152  -20.9314    0.0000 C   0  0
   28.5152  -19.5423    0.0000 C   0  0
   27.3121  -18.8476    0.0000 S   0  0
   24.7197  -19.5423    0.0000 C   0  0  1  0  0  0
   24.7197  -20.9314    0.0000 C   0  0
   23.5168  -18.8476    0.0000 N   0  0
   22.3136  -19.5423    0.0000 C   0  0
   22.3136  -20.9314    0.0000 O   0  0
   23.5168  -21.6260    0.0000 O   0  0
   21.1105  -18.8476    0.0000 C   0  0
   29.7368  -21.6371    0.0000 C   0  0
   19.8881  -19.5538    0.0000 C   0  0
   30.9449  -20.9398    0.0000 N   0  3
   18.7577  -18.7233    0.0000 C   0  0
   17.6139  -19.5404    0.0000 S   0  0
   18.0374  -20.8808    0.0000 C   0  0
   19.4430  -20.8921    0.0000 N   0  0
   21.1104  -17.4371    0.0000 N   0  0
   27.3121  -23.0318    0.0000 C   0  0
   28.5258  -23.7325    0.0000 O   0  0
   26.1001  -23.7317    0.0000 O   0  0
   30.9451  -19.5305    0.0000 C   0  0
   32.2851  -21.3756    0.0000 C   0  0
   33.1136  -20.2355    0.0000 C   0  0
   32.2854  -19.0951    0.0000 C   0  0
   30.9449  -22.3405    0.0000 C   0  0
   17.1950  -22.0206    0.0000 N   0  0
   22.3374  -16.7288    0.0000 O   0  0
   22.3380  -15.3145    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4  9  1  1
  4 10  1  0
 10 11  1  0
  5 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  2  0
 11 15  2  0
 13 16  1  0
  7 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 16 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 28 31  1  0
 19 32  1  0
 22 33  1  0
 24 34  1  0
 34 35  1  0
M  CHG  2   2  -1  19   1
M  END
> <Source_Id>
C12557

> <Synonyms>
Cefepime hydrochloride
 Cefepime dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefepime hydrochloride

> <Canonical_Smiles>
O.Cl.[Cl-].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[N+]3(C)CCCC3)\c4csc(N)n4

> <MMDid>
9310

> <Molecular_Formula>
C19H28Cl2N6O6S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.08888142

$$$$

  SciTegic01210910582D

 54 57  0  0  1  0            999 V2000
   36.8301  -20.3041    0.0000 S   0  0
   35.4357  -20.2867    0.0000 C   0  0
   38.2247  -20.2984    0.0000 O   0  0
   36.8301  -18.8980    0.0000 O   0  0
   36.8244  -21.7044    0.0000 O   0  0
   28.9754  -18.1716    0.0000 N   0  0
   30.1832  -17.4690    0.0000 C   0  0  1  0  0  0
   28.9696  -19.5654    0.0000 C   0  0
   27.7674  -17.4690    0.0000 C   0  0
   31.3853  -18.1716    0.0000 C   0  0
   30.1832  -16.0752    0.0000 C   0  0
   30.1774  -20.2506    0.0000 C   0  0  2  0  0  0
   26.5596  -18.1658    0.0000 C   0  0  2  0  0  0
   31.3853  -19.5654    0.0000 C   0  0  1  0  0  0
   31.3911  -15.3843    0.0000 N   0  0
   28.9870  -15.3784    0.0000 O   0  0
   30.1716  -21.6386    0.0000 C   0  0
   25.3516  -17.4632    0.0000 C   0  0  2  0  0  0
   26.5537  -19.5596    0.0000 O   0  0
   32.5815  -20.2622    0.0000 C   0  0
   32.5991  -16.0811    0.0000 C   0  0
   31.3737  -22.3470    0.0000 C   0  0
   25.3575  -16.0636    0.0000 C   0  0
   24.1438  -18.1543    0.0000 N   0  0
   32.5699  -21.6560    0.0000 C   0  0
   26.5653  -15.3611    0.0000 C   0  0
   22.9474  -17.4573    0.0000 C   0  0
   27.7733  -14.6641    0.0000 C   0  0
   25.3516  -14.6758    0.0000 C   0  0
   21.7396  -18.1426    0.0000 C   0  0  1  0  0  0
   22.9474  -16.0579    0.0000 O   0  0
   27.7674  -13.2647    0.0000 C   0  0
   25.3459  -13.2762    0.0000 C   0  0
   20.5318  -17.4457    0.0000 N   0  0
   21.7338  -19.8848    0.0000 C   0  0
   26.5480  -12.5678    0.0000 C   0  0
   19.3238  -18.1369    0.0000 C   0  0
   22.9417  -20.5933    0.0000 C   0  0
   18.1217  -17.4457    0.0000 C   0  0
   19.3238  -19.5304    0.0000 O   0  0
   22.9417  -21.9871    0.0000 N   0  0
   24.1495  -19.9021    0.0000 O   0  0
   16.9080  -18.1310    0.0000 N   0  0
   18.1276  -16.0463    0.0000 C   0  0
   15.6999  -17.4341    0.0000 C   0  0
   16.9196  -15.3436    0.0000 C   0  0
   15.7117  -16.0346    0.0000 C   0  0
   14.5038  -18.1310    0.0000 C   0  0
   14.5038  -15.3378    0.0000 C   0  0
   13.2960  -17.4341    0.0000 C   0  0
   13.2960  -16.0346    0.0000 C   0  0
   33.8061  -16.7780    0.0000 C   0  0
   33.2898  -14.8844    0.0000 C   0  0
   31.8963  -17.2985    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  6
 12  8  1  6
  9 13  1  0
 14 10  1  6
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  1
 14 20  1  0
 15 21  1  0
 17 22  1  0
 18 23  1  1
 18 24  1  0
 20 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  0
 29 33  2  0
 30 34  1  0
 30 35  1  6
 32 36  2  0
 34 37  1  0
 35 38  1  0
 37 39  1  0
 37 40  2  0
 38 41  1  0
 38 42  2  0
 39 43  2  0
 39 44  1  0
 43 45  1  0
 44 46  2  0
 45 47  1  0
 45 48  2  0
 47 49  2  0
 48 50  1  0
 49 51  1  0
 12 14  1  0
 22 25  1  0
 33 36  1  0
 46 47  1  0
 50 51  2  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
M  END
> <Source_Id>
C12560

> <Synonyms>
Saquinavir mesylate
 Saquinavir mesilate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saquinavir mesylate

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4.CS(=O)(=O)O

> <MMDid>
9311

> <Molecular_Formula>
C39H54N6O8S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.372385

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   21.1093  -20.1077    0.0000 C   0  0
   21.1093  -18.7072    0.0000 C   0  0
   19.8936  -18.0069    0.0000 C   0  0
   19.8936  -20.8080    0.0000 C   0  0
   18.6849  -20.1077    0.0000 C   0  0
   18.6910  -18.7072    0.0000 C   0  0
   16.2652  -18.6969    0.0000 C   0  0
   16.2592  -20.0974    0.0000 C   0  0
   17.4691  -20.8027    0.0000 N   0  0
   15.0434  -20.7924    0.0000 O   0  0
   22.3219  -20.8085    0.0000 O   0  0
   23.5352  -20.1089    0.0000 C   0  0
   24.7476  -20.8099    0.0000 C   0  0
   25.9609  -20.1101    0.0000 C   0  0
   27.1735  -20.8110    0.0000 C   0  0
   28.3868  -20.1115    0.0000 N   0  0
   29.5955  -20.8116    0.0000 C   0  0
   30.8088  -20.1120    0.0000 C   0  0
   30.8094  -18.7115    0.0000 N   0  0
   29.5970  -18.0105    0.0000 C   0  0
   28.4537  -18.7103    0.0000 C   0  0
   32.0227  -18.0119    0.0000 C   0  0
   33.2328  -18.7123    0.0000 C   0  0
   34.4460  -18.0127    0.0000 C   0  0
   34.4467  -16.6123    0.0000 C   0  0
   33.2341  -15.9114    0.0000 C   0  0
   32.0208  -16.6111    0.0000 C   0  0
   33.2316  -20.1128    0.0000 Cl  0  0
   35.6585  -18.7137    0.0000 Cl  0  0
   17.4783  -18.0066    0.0000 C   0  0
  5  4  2  0
 14 15  1  0
  5  6  1  0
 15 16  1  0
 30  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  8 10  2  0
 19 22  1  0
  1 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 23 28  1  0
  3  6  2  0
 24 29  1  0
 13 14  1  0
  6 30  1  0
M  END
> <Source_Id>
C12564
HMDB05042
DB01238

> <Synonyms>
Aripiprazole
Aripiprazole
Aripiprazole

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Aripiprazole

> <Canonical_Smiles>
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl

> <MMDid>
9312

> <Molecular_Formula>
C23H27Cl2N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.14803242

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   24.9553  -19.0697    0.0000 Mg  0  0
   26.9153  -19.0697    0.0000 O   0  0
  1  2  2  0
M  END
> <Source_Id>
C12567

> <Synonyms>
Magnesium oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium oxide

> <Canonical_Smiles>
O=[Mg]

> <MMDid>
9313

> <Molecular_Formula>
MgO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.899383

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   22.5252  -16.1976    0.0000 K   0  0
   23.9252  -16.1976    0.0000 O   0  0
  1  2  1  0
M  END
> <Source_Id>
C12568

> <Synonyms>
Potassium hydroxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Potassium hydroxide

> <Canonical_Smiles>
O[K]

> <MMDid>
9314

> <Molecular_Formula>
HKO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
55.9664469

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
   25.2417  -18.0953    0.0000 Na  0  3
   28.7700  -18.1300    0.0000 O   0  5
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C12569
D01169

> <Synonyms>
Sodium hydroxide
Sodium hydroxide (JP15/NF)
 Sodium hydroxide (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sodium hydroxide

> <Canonical_Smiles>
[OH-].[Na+]

> <MMDid>
9315

> <Molecular_Formula>
HNaO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
39.99251

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
   23.7732  -20.5940    0.0000 C   0  0
   23.7732  -22.0189    0.0000 C   0  0
   22.5362  -22.7313    0.0000 C   0  0
   21.3065  -22.0189    0.0000 C   0  0
   21.3065  -20.5940    0.0000 C   0  0
   22.5362  -19.8815    0.0000 N   0  0
   20.0720  -19.8824    0.0000 C   0  0
   18.8386  -20.5959    0.0000 C   0  0
   20.0709  -18.4575    0.0000 C   0  0
   18.8452  -22.0187    0.0000 C   0  0
   17.6119  -22.7320    0.0000 C   0  0
   16.3773  -22.0206    0.0000 C   0  0
   16.3763  -20.5957    0.0000 C   0  0
   17.6098  -19.8822    0.0000 C   0  0
   21.3045  -17.7442    0.0000 C   0  0
   21.3034  -16.3194    0.0000 N   0  0
   22.5368  -15.6061    0.0000 C   0  0
   20.0689  -15.6078    0.0000 C   0  0
   31.4718  -19.5879    0.0000 C   0  0
   30.8228  -18.4682    0.0000 C   0  0
   30.8287  -20.7135    0.0000 O   0  0
   32.7703  -19.5819    0.0000 O   0  0
   29.1284  -18.4741    0.0000 C   0  0
   28.4852  -19.5997    0.0000 C   0  0
   27.1868  -19.5997    0.0000 O   0  0
   29.1403  -20.7194    0.0000 O   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  1  0
  5  7  1  0
 15 16  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  1  2  2  0
  7  9  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8 10  2  0
 24 25  1  0
 24 26  2  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  2  0
 23 24  1  0
M  END
> <Source_Id>
C12574
D01174

> <Synonyms>
Pheniramine maleate
Pheniramine maleate (JAN/USP)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pheniramine maleate

> <Canonical_Smiles>
CN(C)CCC(c1ccccc1)c2ccccn2.OC(=O)\C=C/C(=O)O

> <MMDid>
9316

> <Molecular_Formula>
C20H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.173608

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   20.3777  -17.4031    0.0000 C   0  0
   20.3777  -18.8039    0.0000 C   0  0
   21.5938  -19.5043    0.0000 C   0  0
   22.8027  -18.8039    0.0000 C   0  0
   22.8027  -17.4031    0.0000 C   0  0
   21.5938  -16.7026    0.0000 C   0  0
   24.0164  -19.5035    0.0000 C   0  0
   25.2241  -18.7968    0.0000 C   0  0
   26.4339  -19.4972    0.0000 N   0  0
   27.6437  -18.7968    0.0000 C   0  0
   28.8535  -19.4972    0.0000 N   0  0
   24.0210  -20.9043    0.0000 C   0  0
   25.2364  -21.6006    0.0000 C   0  0
   25.2208  -17.3959    0.0000 O   0  0
   27.6437  -17.3959    0.0000 O   0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  8 14  2  0
  4  7  1  0
 10 15  2  0
M  END
> <Source_Id>
C12590

> <Synonyms>
Pheneturide
 Ethylphenacemide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pheneturide

> <Canonical_Smiles>
CCC(C(=O)NC(=O)N)c1ccccc1

> <MMDid>
9317

> <Molecular_Formula>
C11H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.105528

$$$$

  SciTegic01210910582D

 16 17  0  0  1  0            999 V2000
   30.6385  -20.4256    0.0000 N   0  0
   29.4493  -21.1252    0.0000 C   0  0  1  0  0  0
   27.2109  -21.1252    0.0000 C   0  0  1  0  0  0
   25.9518  -20.4256    0.0000 C   0  0
   24.7626  -21.1252    0.0000 O   0  0
   27.6306  -22.4542    0.0000 S   0  0
   28.3301  -20.2857    0.0000 O   0  0
   29.0296  -22.4542    0.0000 C   0  0
   30.6385  -19.0266    0.0000 C   0  0
   31.8276  -18.3271    0.0000 C   0  0
   33.0868  -19.0266    0.0000 C   0  0
   33.0868  -20.4256    0.0000 N   0  0
   31.8976  -21.1252    0.0000 C   0  0
   34.2759  -18.3271    0.0000 N   0  0
   31.8276  -16.9281    0.0000 F   0  0
   31.8976  -22.5242    0.0000 O   0  0
  8  6  1  0
  4  5  1  0
  2  1  1  6
  3  4  1  6
  6  3  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  1  0
  3  7  1  0
 11 14  1  0
  7  2  1  0
 10 15  1  0
  2  8  1  0
 13 16  2  0
M  END
> <Source_Id>
C12599
DB00879

> <Synonyms>
Emtricitabine
Emtricitabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Emtricitabine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2

> <MMDid>
9318

> <Molecular_Formula>
C8H10FN3O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.0426912

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   28.4200  -18.2700    0.0000 C   0  0
   28.4200  -19.6700    0.0000 C   0  0
   29.6100  -20.3700    0.0000 C   0  0
   30.8700  -19.6700    0.0000 C   0  0
   30.8700  -18.2700    0.0000 C   0  0
   29.6100  -17.5700    0.0000 C   0  0
   33.2500  -19.6700    0.0000 C   0  0
   33.2500  -18.2700    0.0000 C   0  0
   32.0600  -17.5700    0.0000 C   0  0
   34.5100  -20.3700    0.0000 C   0  0
   35.7000  -19.6700    0.0000 C   0  0
   35.7000  -18.2700    0.0000 C   0  0
   34.5100  -17.5700    0.0000 C   0  0
   27.2300  -20.3700    0.0000 O   0  0
   36.8900  -20.3700    0.0000 O   0  0
   33.1800  -16.7300    0.0000 O   0  0
   32.6900  -15.4000    0.0000 S   0  0
   31.2900  -15.4000    0.0000 C   0  0
   30.9400  -16.7300    0.0000 C   0  0
   30.3800  -14.4200    0.0000 C   0  0
   28.9800  -14.7000    0.0000 C   0  0
   28.5600  -16.0300    0.0000 C   0  0
   29.5400  -17.0800    0.0000 C   0  0
   34.0900  -15.4000    0.0000 O   0  0
   32.6900  -14.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2 14  1  0
 11 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  2  0
 17 24  2  0
 17 25  2  0
M  END
> <Source_Id>
C12600
D01200

> <Synonyms>
Phenolsulfonphthalein
 Phenol red
Phenolsulfonphthalein (JP15/NF)
 Phenolsulfonphthalein (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenolsulfonphthalein

> <Canonical_Smiles>
Oc1ccc(cc1)C2(OS(=O)(=O)c3ccccc23)c4ccc(O)cc4

> <MMDid>
9319

> <Molecular_Formula>
C19H14O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.056196

$$$$

  SciTegic01210910582D

  5  3  0  0  0  0            999 V2000
   25.7819  -18.1786    0.0000 C   0  0
   26.4894  -16.9650    0.0000 O   0  0
   26.4777  -19.3909    0.0000 O   0  5
   24.3845  -18.1657    0.0000 O   0  0
   29.6575  -18.3272    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  CHG  2   3  -1   5   1
M  END
> <Source_Id>
C12603
D01203
DB01390

> <Synonyms>
Sodium bicarbonate
Sodium bicarbonate (JP15/USP)
 Meylon (TN)
 Neut (TN)
Sodium bicarbonate

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Sodium bicarbonate

> <Canonical_Smiles>
[Na+].OC(=O)[O-]

> <MMDid>
9320

> <Molecular_Formula>
CHNaO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.98234

$$$$

  SciTegic01210910582D

 45 47  0  0  1  0            999 V2000
   23.5387  -13.9584    0.0000 C   0  0
   23.5387  -15.3531    0.0000 C   0  0
   22.3329  -13.2669    0.0000 C   0  0
   24.7503  -13.2495    0.0000 O   0  0
   24.7563  -16.0503    0.0000 C   0  0
   22.3329  -16.0561    0.0000 C   0  0
   21.1331  -13.9584    0.0000 C   0  0
   22.3272  -11.8896    0.0000 C   0  0
   25.9678  -13.9467    0.0000 C   0  0
   25.9794  -15.3588    0.0000 C   0  0
   24.7563  -17.4333    0.0000 O   0  5
   21.1331  -15.3531    0.0000 C   0  0
   19.9388  -13.2728    0.0000 O   0  0
   27.1549  -13.2552    0.0000 O   0  0
   27.5863  -15.9616    0.0000 N   0  0
   18.7520  -13.9641    0.0000 C   0  0  1  0  0  0
   28.7862  -15.2703    0.0000 C   0  0
   18.7520  -15.3588    0.0000 C   0  0  1  0  0  0
   17.5402  -13.2728    0.0000 O   0  0
   29.9804  -15.9616    0.0000 C   0  0
   28.7862  -13.8930    0.0000 O   0  0
   17.5402  -16.0620    0.0000 C   0  0  1  0  0  0
   19.9447  -16.0446    0.0000 O   0  0
   16.3462  -13.9641    0.0000 C   0  0
   29.9862  -17.3446    0.0000 C   0  0
   31.1615  -15.2760    0.0000 C   0  0
   16.3462  -15.3588    0.0000 C   0  0  2  0  0  0
   17.5402  -17.4450    0.0000 O   0  0
   15.5253  -12.5275    0.0000 C   0  0
   14.9223  -14.2416    0.0000 C   0  0
   31.1673  -18.0361    0.0000 C   0  0
   32.3615  -15.9559    0.0000 C   0  0
   15.1462  -16.0446    0.0000 O   0  0
   16.3403  -18.1306    0.0000 C   0  0
   32.3674  -17.3389    0.0000 C   0  0
   31.1673  -19.4121    0.0000 C   0  0
   13.7399  -16.0503    0.0000 C   0  0
   16.3346  -19.5008    0.0000 N   0  0
   15.1462  -17.4393    0.0000 O   0  0
   33.5614  -18.0175    0.0000 O   0  0
   32.3674  -20.1037    0.0000 C   0  0
   32.3674  -21.4808    0.0000 C   0  0
   33.5614  -22.1724    0.0000 C   0  0
   31.1673  -22.1724    0.0000 C   0  0
   36.4428  -16.9586    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  2  0
 10 15  1  0
 16 13  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 20 25  1  0
 20 26  2  0
 22 27  1  0
 22 28  1  6
 24 29  1  0
 24 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  1
 28 34  1  0
 31 35  1  0
 31 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
  7 12  1  0
  9 10  1  0
 24 27  1  0
 32 35  2  0
M  CHG  2  11  -1  45   1
M  END
> <Source_Id>
C12609

> <Synonyms>
Novobiocin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Novobiocin sodium

> <Canonical_Smiles>
[Na+].CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)[O-])OC1(C)C

> <MMDid>
9321

> <Molecular_Formula>
C31H35N2NaO11

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.213858

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   28.6970  -17.0550    0.0000 C   0  0
   28.6970  -15.6543    0.0000 C   0  0
   29.9129  -14.9540    0.0000 N   0  0
   31.1217  -15.6543    0.0000 C   0  0
   31.1217  -17.0550    0.0000 C   0  0
   29.9129  -17.7553    0.0000 N   0  0
   27.4845  -14.9533    0.0000 O   0  0
   27.4845  -17.7560    0.0000 N   0  0
   26.2711  -17.0562    0.0000 S   0  0
   25.0584  -17.7572    0.0000 C   0  0
   25.0642  -19.1520    0.0000 C   0  0
   23.8515  -19.8530    0.0000 C   0  0
   22.6381  -19.1534    0.0000 C   0  0
   22.6374  -17.7527    0.0000 C   0  0
   23.8499  -17.0517    0.0000 C   0  0
   21.4256  -19.8544    0.0000 N   0  0
   27.4851  -13.5527    0.0000 C   0  0
   25.2733  -16.0716    0.0000 O   0  0
   27.2610  -16.0716    0.0000 O   0  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1  2  2  0
 13 16  1  0
  1  8  1  0
  7 17  1  0
  2  3  1  0
  9 18  2  0
  8  9  1  0
  9 19  2  0
M  END
> <Source_Id>
C12616
DB00664

> <Synonyms>
Sulfamethopyrazine
 Sulfalene
Sulfametopyrazine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sulfamethopyrazine

> <Canonical_Smiles>
COc1nccnc1NS(=O)(=O)c2ccc(N)cc2

> <MMDid>
9322

> <Molecular_Formula>
C11H12N4O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.063012

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -1.0178   -2.7796    0.0000 C   0  0
   -1.0212   -1.9564    0.0000 C   0  0
   -1.7362   -3.1930    0.0000 C   0  0
   -0.2960   -3.1930    0.0000 C   0  0
   -0.3064   -1.5395    0.0000 C   0  0
   -1.7362   -4.0307    0.0000 C   0  0
   -0.2960   -4.0307    0.0000 C   0  0
   -0.3064   -0.7163    0.0000 C   0  0
   -1.0178   -4.4510    0.0000 C   0  0
    0.4044   -0.3029    0.0000 O   0  0
   -1.0281   -0.3064    0.0000 O   0  0
    0.4286   -4.4458    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  7  9  1  0
  7 12  1  0
M  END
> <Source_Id>
C12621
HMDB01713

> <Synonyms>
trans-3-Hydroxycinnamate
 3-Coumaric acid
m-Coumaric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
trans-3-Hydroxycinnamate

> <Canonical_Smiles>
OC(=O)\C=C\c1cccc(O)c1

> <MMDid>
9323

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    2.6488   -8.7004    0.0000 C   0  0
    2.6454   -7.8772    0.0000 C   0  0
    1.9305   -9.1138    0.0000 C   0  0
    3.3707   -9.1138    0.0000 C   0  0  2  0  0  0
    3.3603   -7.4603    0.0000 C   0  0
    1.9305   -9.9516    0.0000 C   0  0
    3.3707   -9.9516    0.0000 C   0  0  2  0  0  0
    3.3603   -6.6371    0.0000 C   0  0
    2.6488  -10.3719    0.0000 C   0  0
    4.0711   -6.2237    0.0000 O   0  0
    2.6385   -6.2272    0.0000 O   0  0
    4.0869   -8.6977    0.0000 O   0  0
    4.0953  -10.3667    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  8 11  2  0
  7  9  1  0
  4 12  1  1
  1  2  1  0
  7 13  1  1
M  END
> <Source_Id>
C12622

> <Synonyms>
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-(3-Carboxyethenyl)-3,5-cyclohexadiene-1,2-diol

> <Canonical_Smiles>
O[C@H]1C=CC=C(\C=C\C(=O)O)[C@H]1O

> <MMDid>
9324

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    4.5405  -12.5879    0.0000 C   0  0
    4.5371  -11.7647    0.0000 C   0  0
    3.8221  -13.0013    0.0000 C   0  0
    5.2624  -13.0013    0.0000 C   0  0
    5.2478  -11.3478    0.0000 C   0  0
    3.8221  -13.8349    0.0000 C   0  0
    5.2624  -13.8349    0.0000 C   0  0
    5.2478  -10.5246    0.0000 C   0  0
    4.5405  -14.2552    0.0000 C   0  0
    5.9628  -10.1112    0.0000 O   0  0
    4.5302  -10.1147    0.0000 O   0  0
    5.9785  -12.5852    0.0000 O   0  0
    5.9828  -14.2500    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
  7  9  2  0
  4 12  1  0
  1  2  1  0
  7 13  1  0
M  END
> <Source_Id>
C12623

> <Synonyms>
trans-2,3-Dihydroxycinnamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2,3-Dihydroxycinnamate

> <Canonical_Smiles>
OC(=O)\C=C\c1cccc(O)c1O

> <MMDid>
9325

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
    2.8280   -6.2199    0.0000 C   0  0
    3.5430   -6.6333    0.0000 C   0  0
    2.1138   -6.6333    0.0000 C   0  0
    2.8280   -5.3967    0.0000 O   0  0
    4.2579   -6.2199    0.0000 C   0  0
    1.3988   -6.2199    0.0000 C   0  0
    4.9721   -6.6333    0.0000 C   0  0
    0.6846   -6.6333    0.0000 C   0  0
    5.6871   -6.2199    0.0000 C   0  0
   -0.0303   -6.2199    0.0000 O   0  0
    0.6846   -7.4600    0.0000 O   0  0
    6.3978   -6.6333    0.0000 C   0  0
    5.6871   -5.3967    0.0000 O   0  0
    6.3978   -7.4600    0.0000 O   0  0
    7.1163   -6.2199    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source_Id>
C12624

> <Synonyms>
2-Hydroxy-6-ketononatrienedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-ketononatrienedioate

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)\C=C\C=C(/O)\C(=O)O

> <MMDid>
9326

> <Molecular_Formula>
C9H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.03209

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    5.1147   -6.5262    0.0000 C   0  0
    5.1181   -5.7469    0.0000 C   0  0
    5.7836   -6.9193    0.0000 C   0  0
    4.4457   -6.9158    0.0000 C   0  0
    5.7905   -5.3641    0.0000 O   0  0
    4.4457   -5.3607    0.0000 C   0  0
    6.4629   -6.5296    0.0000 C   0  0
    5.7802   -7.6986    0.0000 O   0  0
    3.7698   -6.5262    0.0000 C   0  0
    4.4457   -7.6952    0.0000 O   0  0
    6.4664   -5.7538    0.0000 C   0  0
    3.7698   -5.7469    0.0000 C   0  0
    3.0974   -5.3572    0.0000 O   0  0
    2.2802   -5.8020    0.0000 C   0  0  2  0  0  0
    1.6078   -5.4158    0.0000 O   0  0
    2.2802   -6.5814    0.0000 C   0  0  1  0  0  0
    0.9353   -5.8020    0.0000 C   0  0  1  0  0  0
    1.6078   -6.9710    0.0000 C   0  0  2  0  0  0
    2.9526   -6.9710    0.0000 O   0  0
    0.9353   -6.5814    0.0000 C   0  0  2  0  0  0
    0.3491   -5.3883    0.0000 C   0  0
    1.6112   -7.7503    0.0000 O   0  0
    0.2595   -6.9710    0.0000 O   0  0
   -0.4164   -5.8020    0.0000 O   0  0
   -1.0888   -5.4158    0.0000 C   0  0
   -1.7647   -5.8020    0.0000 C   0  0
   -1.0888   -4.6365    0.0000 O   0  0
   -2.4371   -5.4158    0.0000 C   0  0
   -2.4371   -4.6365    0.0000 O   0  0
   -3.1072   -5.8020    0.0000 O   0  0
    7.1397   -6.9236    0.0000 C   0  0
    7.1346   -7.7038    0.0000 C   0  0
    7.8114   -8.0979    0.0000 C   0  0
    8.4910   -7.7088    0.0000 C   0  0
    8.4938   -6.9256    0.0000 C   0  0
    7.8171   -6.5316    0.0000 C   0  0
    9.1678   -8.1028    0.0000 O   0  0
    9.8474   -7.7137    0.0000 C   0  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  7 11  2  0
  9 12  1  0
 18 20  1  0
  7 31  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
  3  7  1  0
 34 37  1  0
  3  8  2  0
 37 38  1  0
M  END
> <Source_Id>
C12625

> <Synonyms>
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
 Biochanin A 7-O-beta-D-glucoside 6''-O-malonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O

> <MMDid>
9327

> <Molecular_Formula>
C25H24O13

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.121695

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   30.6064  -53.5443    0.0000 C   0  0
   30.6029  -54.3684    0.0000 C   0  0
   31.3201  -53.1339    0.0000 C   0  0
   29.8926  -53.1339    0.0000 O   0  0
   29.8891  -54.7788    0.0000 C   0  0
   31.3098  -54.7857    0.0000 O   0  0
   31.3201  -52.3132    0.0000 C   0  0
   32.0305  -53.5443    0.0000 C   0  0
   29.1822  -53.5408    0.0000 C   0  0
   29.1788  -54.3650    0.0000 C   0  0
   29.8822  -55.6029    0.0000 O   0  0
   32.1822  -55.2684    0.0000 C   0  0  2  0  0  0
   32.0305  -51.8960    0.0000 C   0  0
   32.7443  -53.1339    0.0000 C   0  0
   28.4684  -53.1305    0.0000 C   0  0
   28.4684  -54.7753    0.0000 C   0  0
   32.1857  -56.0891    0.0000 O   0  0
   32.8891  -54.8581    0.0000 C   0  0  1  0  0  0
   32.7443  -52.3132    0.0000 C   0  0
   27.7512  -53.5408    0.0000 C   0  0
   27.7546  -54.3684    0.0000 C   0  0
   28.4684  -55.5995    0.0000 O   0  0
   32.8995  -56.4960    0.0000 C   0  0  1  0  0  0
   33.6029  -55.2615    0.0000 C   0  0  2  0  0  0
   32.8857  -54.0339    0.0000 O   0  0
   33.4615  -51.8960    0.0000 O   0  0
   27.0339  -53.1339    0.0000 O   0  0
   33.6064  -56.0822    0.0000 C   0  0  1  0  0  0
   32.9029  -57.3167    0.0000 C   0  0
   34.3167  -54.8512    0.0000 O   0  0
   34.3201  -56.4926    0.0000 O   0  0
   32.1926  -57.7305    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  1
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  2  0
 16 21  2  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 18 25  1  6
 19 26  1  0
 20 27  1  0
 23 28  1  0
 23 29  1  1
 24 30  1  1
 28 31  1  1
 29 32  1  0
  9 10  2  0
 14 19  2  0
 20 21  1  0
 24 28  1  0
M  END
> <Source_Id>
C12626

> <Synonyms>
Kaempferol 3-O-beta-D-galactoside
 Trifolin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaempferol 3-O-beta-D-galactoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
9328

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   22.6324  -29.9242    0.0000 C   0  0
   22.6290  -30.7415    0.0000 C   0  0
   23.3428  -29.5208    0.0000 O   0  0
   21.9359  -29.5173    0.0000 C   0  0
   23.3359  -31.1484    0.0000 C   0  0
   21.9359  -31.1449    0.0000 C   0  0
   24.0428  -29.9277    0.0000 C   0  0
   21.2255  -29.9242    0.0000 C   0  0
   24.0393  -30.7449    0.0000 C   0  0
   23.3324  -31.9587    0.0000 O   0  0
   21.2255  -30.7415    0.0000 C   0  0
   21.9359  -31.9553    0.0000 O   0  0
   20.5221  -29.5139    0.0000 O   0  0
   19.6704  -29.9415    0.0000 C   0  0  1  0  0  0
   19.6704  -30.7518    0.0000 C   0  0  2  0  0  0
   18.9704  -29.5346    0.0000 O   0  0
   20.3600  -31.3242    0.0000 O   0  0
   18.9704  -31.1622    0.0000 C   0  0  2  0  0  0
   18.2635  -29.9415    0.0000 C   0  0  1  0  0  0
   20.3600  -32.5449    0.0000 C   0  0  1  0  0  0
   18.2635  -30.7518    0.0000 C   0  0  1  0  0  0
   18.9738  -31.9725    0.0000 O   0  0
   17.5635  -29.5346    0.0000 C   0  0
   21.0635  -32.9484    0.0000 C   0  0  1  0  0  0
   19.6566  -32.9484    0.0000 O   0  0
   17.5635  -31.1622    0.0000 O   0  0
   16.8566  -29.9380    0.0000 O   0  0
   21.0635  -33.7656    0.0000 C   0  0  1  0  0  0
   21.7669  -32.5449    0.0000 O   0  0
   19.6566  -33.7656    0.0000 C   0  0  2  0  0  0
   20.3600  -34.1691    0.0000 C   0  0  2  0  0  0
   21.7669  -34.1691    0.0000 O   0  0
   18.9531  -34.1691    0.0000 C   0  0
   20.3600  -34.9829    0.0000 O   0  0
   24.7497  -29.5277    0.0000 C   0  0
   25.4462  -29.9380    0.0000 C   0  0
   24.7497  -28.7174    0.0000 C   0  0
   26.1531  -29.5346    0.0000 C   0  0
   25.4566  -28.3139    0.0000 C   0  0
   26.1566  -28.7242    0.0000 C   0  0
   26.8635  -28.3174    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  2  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 39 40  1  0
M  END
> <Source_Id>
C12627

> <Synonyms>
Apigenin 7-O-neohesperidoside
 Rhoifolin
 Rhoifoloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Apigenin 7-O-neohesperidoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)cc5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9329

> <Molecular_Formula>
C27H30O14

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.16356

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
    0.6161  -20.0500    0.0000 C   0  0  1  0  0  0
   -0.0992  -19.6389    0.0000 C   0  0  1  0  0  0
   -0.1002  -18.8139    0.0000 C   0  0  2  0  0  0
    0.6137  -18.4005    0.0000 C   0  0  1  0  0  0
    1.3287  -18.8121    0.0000 C   0  0  2  0  0  0
    1.3297  -19.6371    0.0000 O   0  0
    2.0427  -18.3987    0.0000 C   0  0
    2.0416  -17.5737    0.0000 O   0  0
    0.6127  -17.5755    0.0000 O   0  0
   -0.8152  -18.4023    0.0000 O   0  0
   -0.8130  -20.0526    0.0000 O   0  0
   -1.5281  -19.6413    0.0000 C   0  0  1  0  0  0
   -2.2366  -20.0558    0.0000 C   0  0  1  0  0  0
   -2.9517  -19.6445    0.0000 C   0  0  1  0  0  0
   -2.9531  -18.8195    0.0000 C   0  0  2  0  0  0
   -2.2393  -18.4058    0.0000 C   0  0  1  0  0  0
   -1.5242  -18.8172    0.0000 O   0  0
   -2.2407  -17.5809    0.0000 C   0  0
   -3.6682  -18.4082    0.0000 O   0  0
   -3.6655  -20.0582    0.0000 O   0  0
   -2.2335  -20.8808    0.0000 O   0  0
    0.6208  -20.8750    0.0000 C   0  0
   -0.0958  -21.2917    0.0000 C   0  0
   -0.0958  -22.1167    0.0000 C   0  0
    0.6204  -22.5292    0.0000 C   0  0
    1.3324  -21.2917    0.0000 C   0  0
    1.3288  -22.1167    0.0000 C   0  0
    2.0415  -22.5322    0.0000 C   0  0
    2.7578  -22.1228    0.0000 C   0  0
    2.7613  -21.2978    0.0000 C   0  0
    2.0486  -20.8822    0.0000 O   0  0
    3.4775  -20.8883    0.0000 C   0  0
    4.1880  -21.3058    0.0000 C   0  0
    4.9043  -20.8964    0.0000 C   0  0
    4.9078  -20.0714    0.0000 C   0  0
    4.1951  -19.6558    0.0000 C   0  0
    3.4789  -20.0653    0.0000 C   0  0
    2.0380  -23.3572    0.0000 O   0  0
    0.6223  -23.3542    0.0000 O   0  0
   -0.8101  -20.8788    0.0000 O   0  0
    5.6240  -19.6619    0.0000 O   0  0
 14 20  1  6
  3 10  1  1
 13 21  1  6
  4  5  1  0
  1 22  1  1
  2 11  1  6
  5  6  1  0
 12 11  1  1
 23 24  2  0
 24 25  1  0
 25 27  2  0
 26 22  2  0
 22 23  1  0
  6  1  1  0
  5  7  1  1
  1  2  1  0
  7  8  1  0
 12 13  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
 13 14  1  0
 30 32  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2  3  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 16 18  1  6
 28 38  2  0
  4  9  1  6
 25 39  1  0
 15 19  1  1
 23 40  1  0
  3  4  1  0
 35 41  1  0
M  END
> <Source_Id>
C12628

> <Synonyms>
Vitexin 2''-O-beta-L-rhamnoside
 2''-O-Rhamnosylvitexin
 Vitexin 2''-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vitexin 2''-O-beta-L-rhamnoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4C(=O)C=C(Oc34)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9330

> <Molecular_Formula>
C27H30O14

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.16356

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   13.1703  -20.3833    0.0000 C   0  0  1  0  0  0
   12.4550  -19.9723    0.0000 C   0  0  1  0  0  0
   12.4539  -19.1473    0.0000 C   0  0  2  0  0  0
   13.1679  -18.7339    0.0000 C   0  0  1  0  0  0
   13.8829  -19.1455    0.0000 C   0  0  2  0  0  0
   13.8839  -19.9705    0.0000 O   0  0
   14.5968  -18.7321    0.0000 C   0  0
   14.5958  -17.9071    0.0000 O   0  0
   13.1668  -17.9089    0.0000 O   0  0
   11.7389  -18.7357    0.0000 O   0  0
   11.7412  -20.3859    0.0000 O   0  0
   11.0260  -19.9746    0.0000 C   0  0  1  0  0  0
   10.3176  -20.3892    0.0000 C   0  0  1  0  0  0
    9.6024  -19.9779    0.0000 C   0  0  1  0  0  0
    9.6011  -19.1529    0.0000 C   0  0  2  0  0  0
   10.3149  -18.7392    0.0000 C   0  0  1  0  0  0
   11.0300  -19.1505    0.0000 O   0  0
   10.3135  -17.9142    0.0000 C   0  0
    8.8859  -18.7415    0.0000 O   0  0
    8.8886  -20.3915    0.0000 O   0  0
   10.3206  -21.2142    0.0000 O   0  0
   13.1750  -21.2083    0.0000 C   0  0
   12.4583  -21.6250    0.0000 C   0  0
   12.4583  -22.4500    0.0000 C   0  0
   13.1745  -22.8625    0.0000 C   0  0
   13.8865  -21.6250    0.0000 C   0  0
   13.8830  -22.4500    0.0000 C   0  0
   14.5957  -22.8655    0.0000 C   0  0
   15.3119  -22.4561    0.0000 C   0  0
   15.3155  -21.6311    0.0000 C   0  0
   14.6028  -21.2156    0.0000 O   0  0
   16.0317  -21.2217    0.0000 C   0  0
   16.7422  -21.6391    0.0000 C   0  0
   17.4584  -21.2297    0.0000 C   0  0
   17.4620  -20.4047    0.0000 C   0  0
   16.7493  -19.9892    0.0000 C   0  0
   16.0330  -20.3986    0.0000 C   0  0
   14.5922  -23.6905    0.0000 O   0  0
   13.1765  -23.6875    0.0000 O   0  0
   11.7441  -21.2121    0.0000 O   0  0
   18.1782  -19.9953    0.0000 O   0  0
   11.0294  -21.6243    0.0000 C   0  0
  3 10  1  1
 13 21  1  6
  4  5  1  0
  1 22  1  1
  2 11  1  6
  5  6  1  0
 12 11  1  1
 23 24  2  0
 24 25  1  0
 25 27  2  0
 26 22  2  0
 22 23  1  0
  6  1  1  0
  5  7  1  1
  1  2  1  0
  7  8  1  0
 12 13  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
 13 14  1  0
 30 32  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2  3  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 16 18  1  6
 28 38  2  0
  4  9  1  6
 25 39  1  0
 15 19  1  1
 23 40  1  0
  3  4  1  0
 35 41  1  0
 14 20  1  6
 40 42  1  0
M  END
> <Source_Id>
C12629

> <Synonyms>
7-O-Methylvitexin 2''-O-beta-L-rhamnoside
 2''-O-Rhamnosylisoswertisin
 Isoswertisin 2''-rhamnoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-Methylvitexin 2''-O-beta-L-rhamnoside

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C=C(Oc2c1[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c5ccc(O)cc5

> <MMDid>
9331

> <Molecular_Formula>
C28H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.17921

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   32.4241  -37.1575    0.0000 C   0  0
   32.4207  -37.9748    0.0000 C   0  0
   33.1345  -36.7541    0.0000 O   0  0
   31.7276  -36.7506    0.0000 C   0  0
   33.1276  -38.3817    0.0000 C   0  0
   31.7276  -38.3782    0.0000 C   0  0
   33.8345  -37.1610    0.0000 C   0  0
   31.0172  -37.1575    0.0000 C   0  0
   33.8310  -37.9782    0.0000 C   0  0
   33.1241  -39.1920    0.0000 O   0  0
   31.0172  -37.9748    0.0000 C   0  0
   31.7276  -39.1886    0.0000 O   0  0
   30.3138  -36.7472    0.0000 O   0  0
   29.4621  -37.1748    0.0000 C   0  0  1  0  0  0
   29.4621  -37.9851    0.0000 C   0  0  2  0  0  0
   28.7621  -36.7679    0.0000 O   0  0
   30.1517  -38.5575    0.0000 O   0  0
   28.7621  -38.3955    0.0000 C   0  0  2  0  0  0
   28.0552  -37.1748    0.0000 C   0  0  1  0  0  0
   30.1517  -39.7782    0.0000 C   0  0  1  0  0  0
   28.0552  -37.9851    0.0000 C   0  0  1  0  0  0
   28.7655  -39.2058    0.0000 O   0  0
   27.3552  -36.7679    0.0000 C   0  0
   30.8552  -40.1817    0.0000 C   0  0  1  0  0  0
   29.4483  -40.1817    0.0000 O   0  0
   27.3552  -38.3955    0.0000 O   0  0
   26.6483  -37.1713    0.0000 O   0  0
   30.8552  -40.9989    0.0000 C   0  0  1  0  0  0
   31.5586  -39.7782    0.0000 O   0  0
   29.4483  -40.9989    0.0000 C   0  0  2  0  0  0
   30.1517  -41.4024    0.0000 C   0  0  2  0  0  0
   31.5586  -41.4024    0.0000 O   0  0
   28.7448  -41.4024    0.0000 C   0  0
   30.1517  -42.2162    0.0000 O   0  0
   34.5414  -36.7610    0.0000 C   0  0
   35.2379  -37.1713    0.0000 C   0  0
   34.5414  -35.9507    0.0000 C   0  0
   35.9448  -36.7679    0.0000 C   0  0
   35.2483  -35.5472    0.0000 C   0  0
   35.9483  -35.9575    0.0000 C   0  0
   36.6552  -35.5507    0.0000 O   0  0
   36.6573  -37.1838    0.0000 O   0  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  1  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  6
 30 33  1  6
 31 34  1  1
  7  9  2  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 39 40  1  0
 38 42  1  0
M  END
> <Source_Id>
C12630

> <Synonyms>
Luteolin 7-O-neohesperidoside
 Scolymoside
 Veronicastroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolin 7-O-neohesperidoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9332

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
    6.4917  -51.6792    0.0000 C   0  0
    6.4917  -52.5042    0.0000 C   0  0
    7.2079  -52.9167    0.0000 C   0  0
    7.2079  -51.2667    0.0000 C   0  0
    7.9199  -51.6792    0.0000 C   0  0
    7.9163  -52.5042    0.0000 C   0  0
    8.6290  -52.9197    0.0000 C   0  0
    9.3453  -52.5103    0.0000 C   0  0
    9.3488  -51.6853    0.0000 C   0  0  3  0  0  0
    8.6361  -51.2697    0.0000 O   0  0
    8.6255  -53.7447    0.0000 O   0  0
    7.2098  -53.7417    0.0000 O   0  0
    5.7774  -51.2663    0.0000 O   0  0
   10.0580  -52.9258    0.0000 C   0  0
   10.0503  -53.7499    0.0000 C   0  0
   10.7630  -54.1654    0.0000 C   0  0
   11.4792  -53.7560    0.0000 C   0  0
   11.4827  -52.9310    0.0000 C   0  0
   10.7700  -52.5155    0.0000 C   0  0
   12.1919  -54.1715    0.0000 O   0  0
   10.0650  -51.2758    0.0000 O   0  0
  7 11  2  0
  1  2  2  0
  3 12  1  0
  2  3  1  0
  1 13  1  0
  3  6  2  0
  8 14  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  8  9  1  0
 17 20  1  0
  9 10  1  0
  9 21  1  4
 10  5  1  0
M  END
> <Source_Id>
C12631
CPD-3161

> <Synonyms>
2-Hydroxy-2,3-dihydrogenistein
2-hydroxyisoflavanone naringenin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-2,3-dihydrogenistein

> <Canonical_Smiles>
OC1Oc2cc(O)cc(O)c2C(=O)C1c3ccc(O)cc3

> <MMDid>
9333

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 45 49  0  0  1  0            999 V2000
    6.3699   -4.2700    0.0000 C   0  0
    6.3665   -5.0873    0.0000 C   0  0
    7.0803   -3.8666    0.0000 O   0  0
    5.6734   -3.8631    0.0000 C   0  0
    7.0734   -5.4942    0.0000 C   0  0
    5.6734   -5.4907    0.0000 C   0  0
    7.7803   -4.2735    0.0000 C   0  0
    4.9630   -4.2700    0.0000 C   0  0
    7.7768   -5.0907    0.0000 C   0  0
    7.0699   -6.3045    0.0000 O   0  0
    4.9630   -5.0873    0.0000 C   0  0
    5.6734   -6.3011    0.0000 O   0  0
    4.2596   -3.8597    0.0000 O   0  0
    3.4079   -4.2873    0.0000 C   0  0  1  0  0  0
    3.4079   -5.0976    0.0000 C   0  0  2  0  0  0
    2.7079   -3.8804    0.0000 O   0  0
    4.0975   -5.6700    0.0000 O   0  0
    2.7079   -5.5080    0.0000 C   0  0  2  0  0  0
    2.0010   -4.2873    0.0000 C   0  0  1  0  0  0
    4.0975   -6.8907    0.0000 C   0  0  1  0  0  0
    2.0010   -5.0976    0.0000 C   0  0  1  0  0  0
    2.7113   -6.3183    0.0000 O   0  0
    1.3010   -3.8804    0.0000 C   0  0
    4.8010   -7.2942    0.0000 C   0  0  1  0  0  0
    3.3941   -7.2942    0.0000 O   0  0
    1.3010   -5.5080    0.0000 O   0  0
    0.5941   -4.2838    0.0000 O   0  0
    4.8010   -8.1114    0.0000 C   0  0  2  0  0  0
    5.5044   -6.8907    0.0000 O   0  0
    3.3941   -8.1114    0.0000 C   0  0  1  0  0  0
    4.0975   -8.5149    0.0000 C   0  0  1  0  0  0
    5.5044   -8.5149    0.0000 O   0  0
    2.6906   -8.5149    0.0000 C   0  0
    4.0975   -9.3287    0.0000 O   0  0
    8.4872   -3.8735    0.0000 C   0  0
    9.1837   -4.2838    0.0000 C   0  0
    8.4872   -3.0632    0.0000 C   0  0
    9.8906   -3.8804    0.0000 C   0  0
    9.1941   -2.6597    0.0000 C   0  0
    9.8941   -3.0700    0.0000 C   0  0
   10.6010   -2.6632    0.0000 O   0  0
    1.9773   -8.1004    0.0000 O   0  0
    2.6883   -9.3399    0.0000 O   0  0
    1.3043   -3.0554    0.0000 O   0  0
   10.6032   -4.2963    0.0000 O   0  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  6
 15 18  1  0
 16 19  1  0
 20 17  1  1
 18 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  1  0
 20 25  1  0
 21 26  1  6
 23 27  2  0
 24 28  1  0
 24 29  1  6
 25 30  1  0
 28 31  1  0
 28 32  1  1
 30 33  1  1
 31 34  1  6
  7  9  2  0
  8 11  1  0
 19 21  1  0
 30 31  1  0
  7 35  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 40 41  1  0
 39 40  1  0
 33 42  1  0
  4  8  2  0
 33 43  2  0
  5  9  1  0
 23 44  1  0
  5 10  2  0
 38 45  1  0
M  END
> <Source_Id>
C12632

> <Synonyms>
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
 Luteolin 7-O-beta-D-diglucuronide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)C(=O)O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
9334

> <Molecular_Formula>
C27H26O18

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.11192

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   27.1875  -27.2958    0.0000 C   0  0
   27.1875  -28.1208    0.0000 C   0  0
   27.9037  -28.5333    0.0000 C   0  0
   27.9037  -26.8833    0.0000 C   0  0
   28.6157  -27.2958    0.0000 C   0  0
   28.6122  -28.1208    0.0000 C   0  0
   29.3249  -28.5364    0.0000 C   0  0
   30.0411  -28.1269    0.0000 C   0  0
   30.0446  -27.3019    0.0000 C   0  0
   29.3319  -26.8864    0.0000 O   0  0
   30.7608  -26.8925    0.0000 C   0  0
   31.4714  -27.3100    0.0000 C   0  0
   32.1876  -26.9005    0.0000 C   0  0
   32.1911  -26.0755    0.0000 C   0  0
   31.4784  -25.6600    0.0000 C   0  0
   30.7622  -26.0694    0.0000 C   0  0
   31.4819  -24.8350    0.0000 O   0  0
   32.9073  -25.6661    0.0000 O   0  0
   32.9003  -27.3161    0.0000 O   0  0
   33.6165  -26.9066    0.0000 C   0  0
   30.7538  -28.5425    0.0000 O   0  0
   29.3214  -29.3614    0.0000 O   0  0
   26.4732  -26.8830    0.0000 O   0  0
   27.9056  -29.3583    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 15 17  1  0
  6  7  1  0
 14 18  1  0
  7  8  1  0
 13 19  1  0
  8  9  2  0
 19 20  1  0
  9 10  1  0
  8 21  1  0
 10  5  1  0
  7 22  2  0
  1 23  1  0
  9 11  1  0
  3 24  1  0
M  END
> <Source_Id>
C12633
CPD-8605

> <Synonyms>
Laricitrin
 3'-O-Methylmyricetin
laricitrin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Laricitrin

> <Canonical_Smiles>
COc1cc(cc(O)c1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <MMDid>
9335

> <Molecular_Formula>
C16H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.05322

$$$$

  SciTegic01210910582D

 43 47  0  0  1  0            999 V2000
   -0.6884  -15.0008    0.0000 O   0  0
   -0.6884  -15.8258    0.0000 C   0  0  1  0  0  0
    0.0278  -16.2383    0.0000 C   0  0  2  0  0  0
    0.7398  -15.8258    0.0000 C   0  0  1  0  0  0
    0.7398  -15.0008    0.0000 C   0  0  2  0  0  0
    0.0278  -14.5883    0.0000 C   0  0  2  0  0  0
    0.0288  -13.7633    0.0000 O   0  0
   -1.4027  -16.2387    0.0000 C   0  0
    1.4546  -16.2378    0.0000 O   0  0
    1.4546  -14.5888    0.0000 O   0  0
    0.0288  -17.0633    0.0000 O   0  0
    2.1687  -15.0019    0.0000 C   0  0  2  0  0  0
    2.1648  -15.8257    0.0000 O   0  0
    2.8790  -16.2387    0.0000 C   0  0  1  0  0  0
    3.5938  -15.8268    0.0000 C   0  0  2  0  0  0
    3.5944  -15.0018    0.0000 C   0  0  1  0  0  0
    2.8802  -14.5887    0.0000 C   0  0  1  0  0  0
    2.8784  -17.0637    0.0000 C   0  0
    2.1636  -17.4757    0.0000 O   0  0
    4.3079  -16.2398    0.0000 O   0  0
    4.3092  -14.5898    0.0000 O   0  0
    2.8795  -13.7637    0.0000 O   0  0
   -1.4023  -17.0637    0.0000 O   0  0
   -3.5375  -12.5167    0.0000 C   0  0
   -3.5375  -13.3417    0.0000 C   0  0
   -2.8213  -13.7542    0.0000 C   0  0
   -2.8213  -12.1042    0.0000 C   0  0
   -2.1093  -12.5167    0.0000 C   0  0
   -2.1128  -13.3417    0.0000 C   0  0
   -1.4001  -13.7572    0.0000 C   0  0
   -0.6839  -13.3478    0.0000 C   0  0
   -0.6804  -12.5228    0.0000 C   0  0
   -1.3931  -12.1072    0.0000 O   0  0
    0.0358  -12.1133    0.0000 C   0  0
   -1.4036  -14.5822    0.0000 O   0  0
   -4.2518  -12.1038    0.0000 O   0  0
   -2.8194  -14.5792    0.0000 O   0  0
    0.7464  -12.5308    0.0000 C   0  0
    1.4626  -12.1214    0.0000 C   0  0
    1.4661  -11.2964    0.0000 C   0  0
    0.7534  -10.8808    0.0000 C   0  0
    0.0372  -11.2903    0.0000 C   0  0
    2.1823  -10.8869    0.0000 O   0  0
 16 21  1  1
  4  5  1  0
 17 22  1  6
  3 11  1  6
  8 23  1  0
  5  6  1  0
 12 10  1  1
  6  1  1  0
 24 25  2  0
 25 26  1  0
 26 29  2  0
 28 27  2  0
 27 24  1  0
  6  7  1  1
  1  2  1  0
  2  8  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  1  0
 15 16  1  0
 32 34  1  0
 31  7  1  0
 16 17  1  0
 30 35  2  0
 17 12  1  0
 24 36  1  0
  2  3  1  0
 26 37  1  0
 14 18  1  1
  4  9  1  1
 18 19  1  0
  3  4  1  0
 15 20  1  6
 34 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 34  1  0
  5 10  1  6
 40 43  1  0
M  END
> <Source_Id>
C12634

> <Synonyms>
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
 Kaempferol 3-O-beta-D-sophoroside
 Sophoraflavonoloside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9336

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910582D

 54 59  0  0  1  0            999 V2000
   10.4282  -15.4008    0.0000 O   0  0
   10.4282  -16.2258    0.0000 C   0  0  1  0  0  0
   11.1444  -16.6383    0.0000 C   0  0  2  0  0  0
   11.8564  -16.2258    0.0000 C   0  0  1  0  0  0
   11.8564  -15.4008    0.0000 C   0  0  2  0  0  0
   11.1444  -14.9883    0.0000 C   0  0  2  0  0  0
   11.1455  -14.1633    0.0000 O   0  0
    9.7140  -16.6387    0.0000 C   0  0
   12.5712  -16.6378    0.0000 O   0  0
   12.5712  -14.9888    0.0000 O   0  0
   11.1455  -17.4633    0.0000 O   0  0
   13.2854  -15.4019    0.0000 C   0  0  2  0  0  0
   13.2815  -16.2257    0.0000 O   0  0
   13.9957  -16.6387    0.0000 C   0  0  1  0  0  0
   14.7104  -16.2268    0.0000 C   0  0  2  0  0  0
   14.7110  -15.4018    0.0000 C   0  0  1  0  0  0
   13.9969  -14.9887    0.0000 C   0  0  1  0  0  0
   13.9950  -17.4637    0.0000 C   0  0
   13.2803  -17.8757    0.0000 O   0  0
   15.4246  -16.6398    0.0000 O   0  0
   15.4258  -14.9898    0.0000 O   0  0
   13.9962  -14.1637    0.0000 O   0  0
    9.7144  -17.4637    0.0000 O   0  0
   14.7103  -13.7506    0.0000 C   0  0  2  0  0  0
   15.4235  -14.1640    0.0000 O   0  0
   16.1376  -13.7509    0.0000 C   0  0  1  0  0  0
   16.1369  -12.9259    0.0000 C   0  0  2  0  0  0
   15.4220  -12.5140    0.0000 C   0  0  1  0  0  0
   14.7079  -12.9271    0.0000 C   0  0  1  0  0  0
   16.8524  -14.1628    0.0000 C   0  0
   16.8531  -14.9878    0.0000 O   0  0
   16.8510  -12.5128    0.0000 O   0  0
   15.4213  -11.6890    0.0000 O   0  0
   13.9927  -12.5160    0.0000 O   0  0
    7.5792  -12.9167    0.0000 C   0  0
    7.5792  -13.7417    0.0000 C   0  0
    8.2954  -14.1542    0.0000 C   0  0
    8.2954  -12.5042    0.0000 C   0  0
    9.0074  -12.9167    0.0000 C   0  0
    9.0038  -13.7417    0.0000 C   0  0
    9.7165  -14.1572    0.0000 C   0  0
   10.4328  -13.7478    0.0000 C   0  0
   10.4363  -12.9228    0.0000 C   0  0
    9.7236  -12.5072    0.0000 O   0  0
   11.1525  -12.5133    0.0000 C   0  0
   11.8630  -12.9308    0.0000 C   0  0
   12.5793  -12.5214    0.0000 C   0  0
   12.5828  -11.6964    0.0000 C   0  0
   11.8701  -11.2808    0.0000 C   0  0
   11.1539  -11.6903    0.0000 C   0  0
   13.2990  -11.2869    0.0000 O   0  0
    9.7130  -14.9822    0.0000 O   0  0
    8.2973  -14.9792    0.0000 O   0  0
    6.8649  -12.5038    0.0000 O   0  0
  1  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  2  8  1  1
 26 30  1  1
 12 13  1  0
 30 31  1  0
 13 14  1  0
 27 32  1  6
 14 15  1  0
 28 33  1  1
 15 16  1  0
 29 34  1  6
 16 17  1  0
 17 12  1  0
  2  3  1  0
 14 18  1  1
 35 36  2  0
 36 37  1  0
 37 40  2  0
 39 38  2  0
 38 35  1  0
  4  9  1  1
 18 19  1  0
  3  4  1  0
 15 20  1  6
  5 10  1  6
 16 21  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 39  1  0
  4  5  1  0
 43 45  1  0
 17 22  1  6
  3 11  1  6
  8 23  1  0
  5  6  1  0
 24 22  1  1
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 12 10  1  1
 48 51  1  0
 42  7  1  0
  6  1  1  0
 41 52  2  0
 37 53  1  0
  6  7  1  1
 35 54  1  0
M  END
> <Source_Id>
C12635

> <Synonyms>
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
 Kaempferol 3-sophorotrioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC4=C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9337

> <Molecular_Formula>
C33H40O21

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.206215

$$$$

  SciTegic01210910582D

 65 71  0  0  1  0            999 V2000
   22.5699  -16.0841    0.0000 O   0  0
   22.5699  -16.9091    0.0000 C   0  0  1  0  0  0
   23.2861  -17.3216    0.0000 C   0  0  2  0  0  0
   23.9981  -16.9091    0.0000 C   0  0  1  0  0  0
   23.9981  -16.0841    0.0000 C   0  0  2  0  0  0
   23.2861  -15.6716    0.0000 C   0  0  2  0  0  0
   23.2871  -14.8466    0.0000 O   0  0
   21.8556  -17.3220    0.0000 C   0  0
   24.7129  -17.3211    0.0000 O   0  0
   24.7129  -15.6722    0.0000 O   0  0
   23.2871  -18.1466    0.0000 O   0  0
   25.4270  -16.0852    0.0000 C   0  0  2  0  0  0
   25.4232  -16.9090    0.0000 O   0  0
   26.1373  -17.3221    0.0000 C   0  0  1  0  0  0
   26.8521  -16.9101    0.0000 C   0  0  2  0  0  0
   26.8527  -16.0851    0.0000 C   0  0  1  0  0  0
   26.1385  -15.6721    0.0000 C   0  0  1  0  0  0
   26.1367  -18.1471    0.0000 C   0  0
   25.4219  -18.5590    0.0000 O   0  0
   27.5663  -17.3231    0.0000 O   0  0
   27.5675  -15.6731    0.0000 O   0  0
   26.1378  -14.8471    0.0000 O   0  0
   21.8561  -18.1470    0.0000 O   0  0
   26.8519  -14.4339    0.0000 C   0  0  2  0  0  0
   27.5651  -14.8473    0.0000 O   0  0
   28.2792  -14.4342    0.0000 C   0  0  1  0  0  0
   28.2785  -13.6092    0.0000 C   0  0  2  0  0  0
   27.5637  -13.1973    0.0000 C   0  0  1  0  0  0
   26.8496  -13.6105    0.0000 C   0  0  1  0  0  0
   28.9941  -14.8461    0.0000 C   0  0
   28.9948  -15.6711    0.0000 O   0  0
   28.9926  -13.1961    0.0000 O   0  0
   27.5630  -12.3723    0.0000 O   0  0
   26.1343  -13.1993    0.0000 O   0  0
   29.7096  -16.0830    0.0000 C   0  0
   29.7103  -16.9080    0.0000 O   0  0
   30.4237  -15.6699    0.0000 C   0  0
   31.1386  -16.0817    0.0000 C   0  0
   31.8527  -15.6686    0.0000 C   0  0
   32.5642  -16.0820    0.0000 C   0  0
   33.2783  -15.6688    0.0000 C   0  0
   33.2776  -14.8438    0.0000 C   0  0
   32.5627  -14.4320    0.0000 C   0  0
   31.8486  -14.8451    0.0000 C   0  0
   33.9917  -14.4307    0.0000 O   0  0
   19.7208  -13.6000    0.0000 C   0  0
   19.7208  -14.4250    0.0000 C   0  0
   20.4370  -14.8375    0.0000 C   0  0
   20.4370  -13.1875    0.0000 C   0  0
   21.1490  -13.6000    0.0000 C   0  0
   21.1455  -14.4250    0.0000 C   0  0
   21.8582  -14.8405    0.0000 C   0  0
   22.5744  -14.4311    0.0000 C   0  0
   22.5780  -13.6061    0.0000 C   0  0
   21.8653  -13.1906    0.0000 O   0  0
   23.2942  -13.1967    0.0000 C   0  0
   24.0047  -13.6141    0.0000 C   0  0
   24.7209  -13.2047    0.0000 C   0  0
   24.7245  -12.3797    0.0000 C   0  0
   24.0118  -11.9642    0.0000 C   0  0
   23.2955  -12.3736    0.0000 C   0  0
   25.4407  -11.9703    0.0000 O   0  0
   21.8547  -15.6655    0.0000 O   0  0
   20.4390  -15.6625    0.0000 O   0  0
   19.0066  -13.1871    0.0000 O   0  0
 13 14  1  0
 27 32  1  6
 14 15  1  0
 28 33  1  1
 15 16  1  0
 29 34  1  6
 16 17  1  0
 31 35  1  0
 17 12  1  0
 35 36  2  0
  2  3  1  0
 35 37  1  0
 14 18  1  1
 37 38  2  0
  4  9  1  1
 38 39  1  0
 18 19  1  0
  3  4  1  0
 15 20  1  6
  5 10  1  6
 16 21  1  1
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
  4  5  1  0
 42 45  1  0
 17 22  1  6
  3 11  1  6
  8 23  1  0
  5  6  1  0
 46 47  2  0
 47 48  1  0
 48 51  2  0
 50 49  2  0
 49 46  1  0
 24 22  1  1
 12 10  1  1
  6  1  1  0
  6  7  1  1
  1  2  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 50  1  0
 24 25  1  0
 54 56  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
  2  8  1  1
 59 62  1  0
 53  7  1  0
 26 30  1  1
 52 63  2  0
 12 13  1  0
 48 64  1  0
 30 31  1  0
 46 65  1  0
M  END
> <Source_Id>
C12636

> <Synonyms>
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)- beta-D-glucoside]

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)[C@H](O[C@@H]6O[C@H](COC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]1O

> <MMDid>
9338

> <Molecular_Formula>
C42H46O23

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.242995

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
    0.3782   -3.3841    0.0000 O   0  0
    0.3782   -4.2091    0.0000 C   0  0  1  0  0  0
    1.0944   -4.6216    0.0000 C   0  0  2  0  0  0
    1.8064   -4.2091    0.0000 C   0  0  1  0  0  0
    1.8064   -3.3841    0.0000 C   0  0  2  0  0  0
    1.0944   -2.9716    0.0000 C   0  0  2  0  0  0
    2.5212   -2.9722    0.0000 O   0  0
    3.2354   -3.3852    0.0000 C   0  0  1  0  0  0
    3.2315   -4.2090    0.0000 O   0  0
    3.9457   -4.6221    0.0000 C   0  0
    4.6604   -4.2101    0.0000 C   0  0  1  0  0  0
    4.6610   -3.3851    0.0000 C   0  0  2  0  0  0
    3.9469   -2.9721    0.0000 C   0  0  2  0  0  0
   -0.3360   -4.6220    0.0000 C   0  0
   -0.3356   -5.4470    0.0000 O   0  0
    1.0955   -5.4466    0.0000 O   0  0
    2.5212   -4.6211    0.0000 O   0  0
    1.0955   -2.1466    0.0000 O   0  0
    3.9462   -2.1471    0.0000 O   0  0
    5.3758   -2.9731    0.0000 O   0  0
    5.3746   -4.6231    0.0000 O   0  0
   -2.4708   -0.9000    0.0000 C   0  0
   -2.4708   -1.7250    0.0000 C   0  0
   -1.7546   -2.1375    0.0000 C   0  0
   -1.7546   -0.4875    0.0000 C   0  0
   -1.0426   -0.9000    0.0000 C   0  0
   -1.0462   -1.7250    0.0000 C   0  0
   -0.3335   -2.1405    0.0000 C   0  0
    0.3828   -1.7311    0.0000 C   0  0
    0.3863   -0.9061    0.0000 C   0  0
   -0.3264   -0.4906    0.0000 O   0  0
    1.1025   -0.4967    0.0000 C   0  0
    1.8130   -0.9141    0.0000 C   0  0
    2.5293   -0.5047    0.0000 C   0  0
    2.5328    0.3203    0.0000 C   0  0
    1.8201    0.7358    0.0000 C   0  0
    1.1039    0.3264    0.0000 C   0  0
    3.2490    0.7297    0.0000 O   0  0
   -0.3370   -2.9655    0.0000 O   0  0
   -1.7527   -2.9625    0.0000 O   0  0
   -3.1851   -0.4871    0.0000 O   0  0
    3.2420   -0.9202    0.0000 O   0  0
  5  6  1  0
 11 21  1  1
  6  1  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 22 23  2  0
 23 24  1  0
 24 27  2  0
 26 25  2  0
 25 22  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  2 14  1  1
  5  7  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
 14 15  1  0
 30 32  1  0
  1  2  1  0
  3 16  1  6
  8  7  1  6
  4 17  1  1
  2  3  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  6 18  1  1
 35 38  1  0
 29 18  1  0
  3  4  1  0
 28 39  2  0
 13 19  1  1
 24 40  1  0
  4  5  1  0
 22 41  1  0
 12 20  1  6
 34 42  1  0
M  END
> <Source_Id>
C12637

> <Synonyms>
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]1O

> <MMDid>
9339

> <Molecular_Formula>
C26H28O16

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.13774

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
   29.6659  -39.2088    0.0000 O   0  0
   30.4418  -39.6640    0.0000 C   0  0  2  0  0  0
   30.4418  -40.4881    0.0000 O   0  0
   31.1591  -39.2502    0.0000 C   0  0  1  0  0  0
   31.1591  -40.9019    0.0000 C   0  0  1  0  0  0
   31.8694  -39.6640    0.0000 C   0  0  2  0  0  0
   31.1591  -38.4261    0.0000 O   0  0
   31.8694  -40.4881    0.0000 C   0  0  2  0  0  0
   31.1591  -41.7261    0.0000 C   0  0
   32.5866  -39.2502    0.0000 O   0  0
   32.5866  -40.8985    0.0000 O   0  0
   30.4453  -42.1399    0.0000 O   0  0
   29.7301  -41.7287    0.0000 C   0  0
   29.0163  -42.1425    0.0000 C   0  0
   28.3011  -41.7312    0.0000 C   0  0
   29.7286  -40.9037    0.0000 O   0  0
   28.2997  -40.9062    0.0000 O   0  0
   27.5874  -42.1450    0.0000 O   0  0
   26.1000  -37.9583    0.0000 C   0  0
   26.1000  -38.7833    0.0000 C   0  0
   26.8162  -39.1958    0.0000 C   0  0
   26.8162  -37.5458    0.0000 C   0  0
   27.5282  -37.9583    0.0000 C   0  0
   27.5246  -38.7833    0.0000 C   0  0
   28.2373  -39.1988    0.0000 C   0  0
   28.9536  -38.7894    0.0000 C   0  0
   28.9571  -37.9644    0.0000 C   0  0
   28.2444  -37.5489    0.0000 O   0  0
   29.6733  -37.5550    0.0000 C   0  0
   30.3838  -37.9724    0.0000 C   0  0
   31.1001  -37.5630    0.0000 C   0  0
   31.1036  -36.7380    0.0000 C   0  0
   30.3909  -36.3225    0.0000 C   0  0
   29.6747  -36.7319    0.0000 C   0  0
   31.8198  -36.3286    0.0000 O   0  0
   28.2338  -40.0238    0.0000 O   0  0
   26.8181  -40.0208    0.0000 O   0  0
   25.3857  -37.5454    0.0000 O   0  0
   31.8128  -37.9785    0.0000 O   0  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
 12 13  1  0
  2  1  1  1
 13 14  1  0
  2  3  1  0
 14 15  1  0
  2  4  1  0
 13 16  2  0
  3  5  1  0
 15 17  1  0
  4  6  1  0
 15 18  2  0
  4  7  1  6
  5  8  1  0
 25 26  1  0
 25 36  2  0
 26 27  2  0
 21 37  1  0
 27 28  1  0
 19 38  1  0
 28 23  1  0
 27 29  1  0
 19 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 19  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31 39  1  0
 33 34  2  0
 34 29  1  0
 23 24  1  0
 32 35  1  0
 24 25  1  0
 26  1  1  0
M  END
> <Source_Id>
C12638

> <Synonyms>
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
 Quercetin 3-O-malonylglucoside
 Quercetin-3-O-(6''-malonylglucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@@H]1O

> <MMDid>
9340

> <Molecular_Formula>
C24H22O15

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.095875

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
    1.5708  -15.1750    0.0000 C   0  0
    1.5708  -16.0000    0.0000 C   0  0
    2.2870  -16.4125    0.0000 C   0  0
    2.2870  -14.7625    0.0000 C   0  0
    2.9990  -15.1750    0.0000 C   0  0
    2.9955  -16.0000    0.0000 C   0  0
    3.7082  -16.4155    0.0000 C   0  0
    4.4244  -16.0061    0.0000 C   0  0
    4.4280  -15.1811    0.0000 C   0  0
    3.7153  -14.7656    0.0000 O   0  0
    5.1442  -14.7717    0.0000 C   0  0
    5.8547  -15.1891    0.0000 C   0  0
    6.5709  -14.7797    0.0000 C   0  0
    6.5745  -13.9547    0.0000 C   0  0
    5.8618  -13.5392    0.0000 C   0  0
    5.1455  -13.9486    0.0000 C   0  0
    7.2907  -13.5453    0.0000 O   0  0
    5.1371  -16.4216    0.0000 O   0  0
    3.7047  -17.2405    0.0000 O   0  0
    2.2890  -17.2375    0.0000 O   0  0
    0.8566  -14.7621    0.0000 O   0  0
    7.2836  -15.1952    0.0000 O   0  0
    0.1419  -15.1743    0.0000 C   0  0  2  0  0  0
   -0.5690  -14.7631    0.0000 O   0  0
   -1.2837  -15.1752    0.0000 C   0  0  1  0  0  0
   -1.2841  -16.0002    0.0000 C   0  0  2  0  0  0
   -0.5698  -16.4131    0.0000 C   0  0  1  0  0  0
    0.1449  -16.0009    0.0000 C   0  0  1  0  0  0
   -1.9979  -14.7623    0.0000 C   0  0
   -1.9988  -16.4123    0.0000 O   0  0
   -0.5703  -17.2381    0.0000 O   0  0
    0.8600  -16.4123    0.0000 O   0  0
   -2.7126  -15.1744    0.0000 O   0  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 14 17  1  0
  6  7  1  0
  8 18  1  0
  7  8  1  0
  7 19  2  0
  8  9  2  0
  3 20  1  0
  9 10  1  0
  1 21  1  0
 10  5  1  0
 13 22  1  0
 23 21  1  1
  9 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  4  1  1  0
 25 29  1  1
 11 12  2  0
 26 30  1  6
 12 13  1  0
 27 31  1  1
 13 14  2  0
 28 32  1  6
 14 15  1  0
 29 33  1  0
M  END
> <Source_Id>
C12639

> <Synonyms>
Quercetin 7-O-beta-D-glucoside
 Quercimeritrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=C(Oc3c2)c4ccc(O)c(O)c4)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9341

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910582D

 54 59  0  0  1  0            999 V2000
   16.4132  -23.5053    0.0000 C   0  0
   15.6953  -23.9191    0.0000 O   0  0
   15.6874  -24.7458    0.0000 C   0  0
   14.9649  -25.1556    0.0000 C   0  0
   16.4020  -25.1692    0.0000 O   0  0
   14.9582  -25.9833    0.0000 C   0  0
   14.2363  -26.3900    0.0000 C   0  0
   13.5293  -25.9703    0.0000 C   0  0
   12.8074  -26.3771    0.0000 C   0  0
   12.8008  -27.2062    0.0000 C   0  0
   13.5160  -27.6286    0.0000 C   0  0
   14.2338  -27.2177    0.0000 C   0  0
   12.0788  -27.6171    0.0000 O   0  0
   11.4847  -22.2641    0.0000 C   0  0  2  0  0  0
   10.7684  -21.8511    0.0000 O   0  0
   10.0497  -22.2636    0.0000 C   0  0  1  0  0  0
   10.0497  -23.0927    0.0000 C   0  0  2  0  0  0
   10.7684  -23.5094    0.0000 C   0  0  1  0  0  0
   11.4870  -23.0927    0.0000 C   0  0  1  0  0  0
   12.2062  -23.5084    0.0000 O   0  0
   10.7684  -24.3386    0.0000 O   0  0
    9.3311  -23.5094    0.0000 O   0  0
    9.3311  -21.8511    0.0000 C   0  0
   14.2593  -19.7638    0.0000 C   0  0
   14.2558  -20.5955    0.0000 C   0  0
   14.9842  -19.3500    0.0000 C   0  0
   13.5455  -19.3431    0.0000 O   0  3
   14.9117  -20.9755    0.0000 O   0  0
   13.5386  -21.0100    0.0000 C   0  0
   15.7056  -19.7672    0.0000 C   0  0
   14.9842  -18.5148    0.0000 C   0  0
   12.8207  -19.7569    0.0000 C   0  0
   15.6918  -21.4307    0.0000 C   0  0  2  0  0  0
   12.8172  -20.5886    0.0000 C   0  0
   16.4304  -19.3534    0.0000 C   0  0
   15.7091  -18.0968    0.0000 C   0  0
   12.0992  -19.3397    0.0000 C   0  0
   15.6918  -22.2590    0.0000 O   0  0
   16.4132  -21.0169    0.0000 C   0  0  1  0  0  0
   12.0992  -21.0066    0.0000 C   0  0
   16.4338  -18.5182    0.0000 C   0  0
   11.3778  -19.7569    0.0000 C   0  0
   16.4132  -22.6769    0.0000 C   0  0  1  0  0  0
   17.1277  -21.4307    0.0000 C   0  0  2  0  0  0
   16.4132  -20.1886    0.0000 O   0  0
   11.3778  -20.5886    0.0000 C   0  0
   17.1518  -18.1037    0.0000 O   0  0
   10.6599  -19.3466    0.0000 O   0  0
   17.1277  -22.2590    0.0000 C   0  0  2  0  0  0
   17.8491  -21.0169    0.0000 O   0  0
   17.8491  -22.6735    0.0000 O   0  0
   12.1001  -21.8358    0.0000 O   0  0
    8.6166  -22.2635    0.0000 O   0  0
   13.5104  -28.4536    0.0000 O   0  0
 10 13  1  0
  6  7  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 38 43  1  0
 39 44  1  0
 39 45  1  6
 40 46  2  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 43  1  1  1
 44 50  1  1
 49 51  1  6
 32 34  2  0
 36 41  1  0
 42 46  1  0
 44 49  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 52  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 52  1  1
 23 53  1  0
 11 54  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
C12640

> <Synonyms>
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
 Bisdemalonylsalvianin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9342

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
757.198544

$$$$

  SciTegic01210910582D

 60 65  0  0  1  0            999 V2000
   33.3132  -23.3387    0.0000 C   0  0
   32.5953  -23.7525    0.0000 O   0  0
   32.5874  -24.5792    0.0000 C   0  0
   31.8649  -24.9890    0.0000 C   0  0
   33.3020  -25.0026    0.0000 O   0  0
   31.8582  -25.8167    0.0000 C   0  0
   31.1363  -26.2234    0.0000 C   0  0
   30.4293  -25.8037    0.0000 C   0  0
   29.7074  -26.2105    0.0000 C   0  0
   29.7008  -27.0396    0.0000 C   0  0
   30.4160  -27.4620    0.0000 C   0  0
   31.1338  -27.0511    0.0000 C   0  0
   28.9788  -27.4505    0.0000 O   0  0
   28.3847  -22.0975    0.0000 C   0  0  2  0  0  0
   27.6684  -21.6845    0.0000 O   0  0
   26.9497  -22.0970    0.0000 C   0  0  1  0  0  0
   26.9497  -22.9261    0.0000 C   0  0  2  0  0  0
   27.6684  -23.3428    0.0000 C   0  0  1  0  0  0
   28.3870  -22.9261    0.0000 C   0  0  1  0  0  0
   29.1062  -23.3418    0.0000 O   0  0
   27.6684  -24.1720    0.0000 O   0  0
   26.2311  -23.3428    0.0000 O   0  0
   26.2311  -21.6845    0.0000 C   0  0
   31.1593  -19.5972    0.0000 C   0  0
   31.1558  -20.4289    0.0000 C   0  0
   31.8842  -19.1834    0.0000 C   0  0
   30.4455  -19.1765    0.0000 O   0  3
   31.8117  -20.8089    0.0000 O   0  0
   30.4386  -20.8434    0.0000 C   0  0
   32.6056  -19.6006    0.0000 C   0  0
   31.8842  -18.3482    0.0000 C   0  0
   29.7207  -19.5903    0.0000 C   0  0
   32.5918  -21.2641    0.0000 C   0  0  2  0  0  0
   29.7172  -20.4220    0.0000 C   0  0
   33.3304  -19.1868    0.0000 C   0  0
   32.6091  -17.9302    0.0000 C   0  0
   28.9992  -19.1731    0.0000 C   0  0
   32.5918  -22.0924    0.0000 O   0  0
   33.3132  -20.8503    0.0000 C   0  0  1  0  0  0
   28.9992  -20.8400    0.0000 C   0  0
   33.3338  -18.3516    0.0000 C   0  0
   28.2778  -19.5903    0.0000 C   0  0
   33.3132  -22.5103    0.0000 C   0  0  1  0  0  0
   34.0277  -21.2641    0.0000 C   0  0  2  0  0  0
   33.3132  -20.0220    0.0000 O   0  0
   28.2778  -20.4220    0.0000 C   0  0
   34.0518  -17.9371    0.0000 O   0  0
   27.5599  -19.1800    0.0000 O   0  0
   34.0277  -22.0924    0.0000 C   0  0  2  0  0  0
   34.7491  -20.8503    0.0000 O   0  0
   34.7491  -22.5069    0.0000 O   0  0
   29.0001  -21.6692    0.0000 O   0  0
   25.5166  -22.0969    0.0000 O   0  0
   30.4104  -28.2869    0.0000 O   0  0
   24.8022  -21.6843    0.0000 C   0  0
   24.0877  -22.0967    0.0000 C   0  0
   24.8023  -20.8593    0.0000 O   0  0
   23.3732  -21.6841    0.0000 C   0  0
   22.6587  -22.0965    0.0000 O   0  0
   23.3733  -20.8591    0.0000 O   0  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 38 43  1  0
 39 44  1  0
 39 45  1  6
 40 46  2  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 43  1  1  1
 44 50  1  1
 49 51  1  6
 32 34  2  0
 36 41  1  0
 42 46  1  0
 44 49  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 52  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 52  1  1
 23 53  1  0
 11 54  1  0
 10 13  1  0
 53 55  1  0
  6  7  1  0
 55 56  1  0
  1  2  1  0
 55 57  2  0
  2  3  1  0
 56 58  1  0
  3  4  1  0
 58 59  2  0
  3  5  2  0
 58 60  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
C12641

> <Synonyms>
4'''-Demalonylsalvianin
 Monodemalonylsalvianin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'''-Demalonylsalvianin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)c6ccc(O)cc6)[C@@H]1O

> <MMDid>
9343

> <Molecular_Formula>
C39H39O21

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
843.198939

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   -1.0448  -48.6096    0.0000 C   0  0
   -1.0483  -49.4372    0.0000 C   0  0
   -0.3241  -48.1958    0.0000 C   0  0
   -1.7586  -48.1889    0.0000 O   0  3
   -0.3966  -49.8130    0.0000 O   0  0
   -1.7655  -49.8475    0.0000 C   0  0
    0.3931  -48.6130    0.0000 C   0  0
   -0.3241  -47.3648    0.0000 C   0  0
   -2.4793  -48.6027    0.0000 C   0  0
    0.3793  -50.2682    0.0000 C   0  0  2  0  0  0
   -2.4828  -49.4303    0.0000 C   0  0
    1.1138  -48.1992    0.0000 C   0  0
    0.3966  -46.9510    0.0000 C   0  0
   -3.1966  -48.1855    0.0000 C   0  0
    0.3793  -51.0923    0.0000 O   0  0
    1.0966  -49.8544    0.0000 C   0  0  1  0  0  0
   -3.1966  -49.8441    0.0000 C   0  0
    1.1172  -47.3682    0.0000 C   0  0
   -3.9138  -48.6027    0.0000 C   0  0
    1.0966  -51.5061    0.0000 C   0  0  1  0  0  0
    1.8069  -50.2682    0.0000 C   0  0  2  0  0  0
    1.0966  -49.0303    0.0000 O   0  0
   -3.9138  -49.4303    0.0000 C   0  0
   -3.1966  -50.6682    0.0000 O   0  0
    1.8310  -46.9579    0.0000 O   0  0
   -4.6276  -48.1924    0.0000 O   0  0
    1.8069  -51.0923    0.0000 C   0  0  2  0  0  0
    1.0966  -52.3303    0.0000 C   0  0
    2.5241  -49.8544    0.0000 O   0  0
    2.5241  -51.5027    0.0000 O   0  0
    0.3828  -52.7441    0.0000 O   0  0
   -0.3324  -52.3329    0.0000 C   0  0
   -1.0462  -52.7466    0.0000 C   0  0
   -1.7614  -52.3354    0.0000 C   0  0
   -0.3339  -51.5079    0.0000 O   0  0
   -1.7628  -51.5104    0.0000 O   0  0
   -2.4751  -52.7492    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  1  3  1  0
 33 34  1  0
  1  4  2  0
 32 35  2  0
  2  5  1  0
 34 36  1  0
  2  6  2  0
 34 37  2  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12642

> <Synonyms>
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)cc4)[C@H](O)[C@H]1O

> <MMDid>
9344

> <Molecular_Formula>
C24H23O13

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
519.114419

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
    9.7135  -48.8596    0.0000 C   0  0
    9.7100  -49.6872    0.0000 C   0  0
   10.4342  -48.4458    0.0000 C   0  0
    8.9997  -48.4389    0.0000 O   0  3
   10.3617  -50.0630    0.0000 O   0  0
    8.9928  -50.0975    0.0000 C   0  0
   11.1514  -48.8630    0.0000 C   0  0
   10.4342  -47.6148    0.0000 C   0  0
    8.2790  -48.8527    0.0000 C   0  0
   11.1376  -50.5182    0.0000 C   0  0  2  0  0  0
    8.2755  -49.6803    0.0000 C   0  0
   11.8721  -48.4492    0.0000 C   0  0
   11.1549  -47.2010    0.0000 C   0  0
    7.5617  -48.4355    0.0000 C   0  0
   11.1376  -51.3423    0.0000 O   0  0
   11.8549  -50.1044    0.0000 C   0  0  1  0  0  0
    7.5617  -50.0941    0.0000 C   0  0
   11.8755  -47.6182    0.0000 C   0  0
    6.8445  -48.8527    0.0000 C   0  0
   11.8549  -51.7561    0.0000 C   0  0  1  0  0  0
   12.5652  -50.5182    0.0000 C   0  0  2  0  0  0
   11.8549  -49.2803    0.0000 O   0  0
    6.8445  -49.6803    0.0000 C   0  0
    7.5617  -50.9182    0.0000 O   0  0
   12.5893  -47.2079    0.0000 O   0  0
    6.1307  -48.4424    0.0000 O   0  0
   12.5652  -51.3423    0.0000 C   0  0  2  0  0  0
   11.8549  -52.5803    0.0000 C   0  0
   13.2824  -50.1044    0.0000 O   0  0
   13.2824  -51.7527    0.0000 O   0  0
   11.1411  -52.9941    0.0000 O   0  0
   10.4259  -52.5829    0.0000 C   0  0
    9.7122  -52.9966    0.0000 C   0  0
    8.9970  -52.5854    0.0000 C   0  0
   10.4244  -51.7579    0.0000 O   0  0
    8.9955  -51.7604    0.0000 O   0  0
    8.2832  -52.9992    0.0000 O   0  0
   12.5852  -48.8640    0.0000 O   0  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  1  3  1  0
 33 34  1  0
  1  4  2  0
 32 35  2  0
  2  5  1  0
 34 36  1  0
  2  6  2  0
 34 37  2  0
  3  7  2  0
 12 38  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12643

> <Synonyms>
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
 Cyanidin 3-O-(6'-O-malonylglucoside)
 Cyanidin-3-(6'-malonylglucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@H]1O

> <MMDid>
9345

> <Molecular_Formula>
C24H23O14

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
535.109334

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   22.7693  -49.2829    0.0000 C   0  0
   22.7658  -50.1036    0.0000 C   0  0
   23.4831  -48.8794    0.0000 C   0  0
   22.0658  -48.8656    0.0000 O   0  3
   22.0589  -50.5070    0.0000 C   0  0
   23.5693  -50.5622    0.0000 O   0  0
   24.1831  -49.2932    0.0000 C   0  0
   23.4831  -48.0656    0.0000 C   0  0
   21.3520  -49.2760    0.0000 C   0  0
   21.3486  -50.1001    0.0000 C   0  0
   24.3589  -51.0932    0.0000 C   0  0  2  0  0  0
   24.8900  -48.8898    0.0000 C   0  0
   24.1934  -47.6622    0.0000 C   0  0
   20.6417  -48.8622    0.0000 C   0  0
   20.6417  -50.5036    0.0000 C   0  0
   24.3314  -51.9105    0.0000 O   0  0
   25.0831  -50.7105    0.0000 C   0  0  1  0  0  0
   24.8969  -48.0760    0.0000 C   0  0
   19.9314  -49.2760    0.0000 C   0  0
   19.9314  -50.1001    0.0000 C   0  0
   20.6417  -51.3277    0.0000 O   0  0
   25.0245  -52.3449    0.0000 C   0  0  2  0  0  0
   25.7762  -51.1449    0.0000 C   0  0  2  0  0  0
   25.1141  -49.8967    0.0000 O   0  0
   25.6072  -47.6691    0.0000 O   0  0
   19.2210  -48.8622    0.0000 O   0  0
   24.9934  -53.1587    0.0000 C   0  0
   25.7452  -51.9622    0.0000 C   0  0  2  0  0  0
   26.4969  -50.7622    0.0000 O   0  0
   24.3107  -53.5380    0.0000 O   0  0
   26.4348  -52.4001    0.0000 O   0  0
   23.4934  -53.0346    0.0000 C   0  0  1  0  0  0
   22.7727  -53.4139    0.0000 C   0  0  1  0  0  0
   23.5245  -52.2174    0.0000 O   0  0
   22.0865  -52.9794    0.0000 C   0  0  1  0  0  0
   22.7451  -54.2277    0.0000 O   0  0
   22.8314  -51.7829    0.0000 C   0  0  2  0  0  0
   22.1141  -52.1691    0.0000 C   0  0  2  0  0  0
   21.3624  -53.3656    0.0000 O   0  0
   22.8624  -50.9656    0.0000 C   0  0
   21.4176  -51.7346    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  0
 19 26  1  0
 22 27  1  1
 22 28  1  0
 23 29  1  1
 27 30  1  0
 28 31  1  6
 32 30  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  6
 37 40  1  6
 38 41  1  1
  9 10  2  0
 13 18  1  0
 19 20  1  0
 23 28  1  0
 37 38  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12644

> <Synonyms>
Pelargonidin 3-O-rutinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-rutinoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9346

> <Molecular_Formula>
C27H31O14

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
579.171934

$$$$

  SciTegic01210910582D

 52 57  0  0  1  0            999 V2000
    0.1443   -1.4829    0.0000 C   0  0
    0.1408   -2.3036    0.0000 C   0  0
    0.8581   -1.0794    0.0000 C   0  0
   -0.5592   -1.0656    0.0000 O   0  3
   -0.5661   -2.7070    0.0000 C   0  0
    0.9443   -2.7622    0.0000 O   0  0
    1.5581   -1.4932    0.0000 C   0  0
    0.8581   -0.2656    0.0000 C   0  0
   -1.2730   -1.4760    0.0000 C   0  0
   -1.2764   -2.3001    0.0000 C   0  0
    1.7339   -3.2932    0.0000 C   0  0  2  0  0  0
    2.2650   -1.0898    0.0000 C   0  0
    1.5684    0.1378    0.0000 C   0  0
   -1.9833   -1.0622    0.0000 C   0  0
   -1.9833   -2.7036    0.0000 C   0  0
    1.7064   -4.1105    0.0000 O   0  0
    2.4581   -2.9105    0.0000 C   0  0  1  0  0  0
    2.2719   -0.2760    0.0000 C   0  0
   -2.6936   -1.4760    0.0000 C   0  0
   -2.6936   -2.3001    0.0000 C   0  0
   -1.9833   -3.5277    0.0000 O   0  0
    2.3995   -4.5449    0.0000 C   0  0  2  0  0  0
    3.1512   -3.3449    0.0000 C   0  0  2  0  0  0
    2.4891   -2.0967    0.0000 O   0  0
    2.9822    0.1309    0.0000 O   0  0
   -3.4040   -1.0622    0.0000 O   0  0
    2.3684   -5.3587    0.0000 C   0  0
    3.1202   -4.1622    0.0000 C   0  0  2  0  0  0
    3.8719   -2.9622    0.0000 O   0  0
    1.6857   -5.7380    0.0000 O   0  0
    3.8098   -4.6001    0.0000 O   0  0
    0.8684   -5.2346    0.0000 C   0  0  1  0  0  0
    0.1477   -5.6139    0.0000 C   0  0  1  0  0  0
    0.8995   -4.4174    0.0000 O   0  0
   -0.5385   -5.1794    0.0000 C   0  0  1  0  0  0
    0.1201   -6.4277    0.0000 O   0  0
    0.2064   -3.9829    0.0000 C   0  0  2  0  0  0
   -0.5109   -4.3691    0.0000 C   0  0  2  0  0  0
   -1.2626   -5.5656    0.0000 O   0  0
    0.2374   -3.1656    0.0000 C   0  0
   -1.2074   -3.9346    0.0000 O   0  0
   -2.6978   -3.9402    0.0000 C   0  0  2  0  0  0
   -3.4084   -3.5271    0.0000 O   0  0
   -4.1229   -3.9396    0.0000 C   0  0  1  0  0  0
   -4.1229   -4.7646    0.0000 C   0  0  2  0  0  0
   -3.4084   -5.1771    0.0000 C   0  0  1  0  0  0
   -2.6940   -4.7646    0.0000 C   0  0  1  0  0  0
   -1.9786   -5.1754    0.0000 O   0  0
   -3.4084   -6.0021    0.0000 O   0  0
   -4.8374   -5.1771    0.0000 O   0  0
   -4.8374   -3.5271    0.0000 C   0  0
   -5.5519   -3.9396    0.0000 O   0  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  0
 19 26  1  0
 22 27  1  1
 22 28  1  0
 23 29  1  1
 27 30  1  0
 28 31  1  6
 32 30  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  6
 37 40  1  6
 38 41  1  1
  9 10  2  0
 13 18  1  0
 19 20  1  0
 23 28  1  0
 37 38  1  0
 42 21  1  1
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
  3  7  2  0
 47 48  1  6
  3  8  1  0
 46 49  1  1
  4  9  1  0
 45 50  1  6
  5 10  1  0
 44 51  1  1
 11  6  1  1
 51 52  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12645

> <Synonyms>
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
 Pelargonidin 3-rutinoside-5-glucopyranoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9347

> <Molecular_Formula>
C33H41O19

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
741.224759

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   14.8401   -1.4829    0.0000 C   0  0
   14.8366   -2.3036    0.0000 C   0  0
   15.5539   -1.0794    0.0000 C   0  0
   14.1366   -1.0656    0.0000 O   0  3
   14.1297   -2.7070    0.0000 C   0  0
   15.6401   -2.7622    0.0000 O   0  0
   16.2539   -1.4932    0.0000 C   0  0
   15.5539   -0.2656    0.0000 C   0  0
   13.4228   -1.4760    0.0000 C   0  0
   13.4194   -2.3001    0.0000 C   0  0
   16.4297   -3.2932    0.0000 C   0  0  2  0  0  0
   16.9608   -1.0898    0.0000 C   0  0
   16.2642    0.1378    0.0000 C   0  0
   12.7125   -1.0622    0.0000 C   0  0
   12.7125   -2.7036    0.0000 C   0  0
   16.4022   -4.1105    0.0000 O   0  0
   17.1539   -2.9105    0.0000 C   0  0  1  0  0  0
   16.9677   -0.2760    0.0000 C   0  0
   12.0022   -1.4760    0.0000 C   0  0
   12.0022   -2.3001    0.0000 C   0  0
   12.7125   -3.5277    0.0000 O   0  0
   17.0953   -4.5449    0.0000 C   0  0  2  0  0  0
   17.8470   -3.3449    0.0000 C   0  0  2  0  0  0
   17.1849   -2.0967    0.0000 O   0  0
   17.6780    0.1309    0.0000 O   0  0
   11.2918   -1.0622    0.0000 O   0  0
   17.0642   -5.3587    0.0000 C   0  0
   17.8160   -4.1622    0.0000 C   0  0  2  0  0  0
   18.5677   -2.9622    0.0000 O   0  0
   16.3815   -5.7380    0.0000 O   0  0
   18.5056   -4.6001    0.0000 O   0  0
   15.5642   -5.2346    0.0000 C   0  0  1  0  0  0
   14.8435   -5.6139    0.0000 C   0  0  1  0  0  0
   15.5953   -4.4174    0.0000 O   0  0
   14.1573   -5.1794    0.0000 C   0  0  1  0  0  0
   14.8159   -6.4277    0.0000 O   0  0
   14.9022   -3.9829    0.0000 C   0  0  2  0  0  0
   14.1849   -4.3691    0.0000 C   0  0  2  0  0  0
   13.4332   -5.5656    0.0000 O   0  0
   14.9332   -3.1656    0.0000 C   0  0
   13.4884   -3.9346    0.0000 O   0  0
   11.9981   -3.9402    0.0000 C   0  0  2  0  0  0
   11.2874   -3.5271    0.0000 O   0  0
   10.5729   -3.9396    0.0000 C   0  0  1  0  0  0
   10.5729   -4.7646    0.0000 C   0  0  2  0  0  0
   11.2874   -5.1771    0.0000 C   0  0  1  0  0  0
   12.0019   -4.7646    0.0000 C   0  0  1  0  0  0
   12.7173   -5.1754    0.0000 O   0  0
   11.2874   -6.0021    0.0000 O   0  0
    9.8584   -5.1771    0.0000 O   0  0
    9.8584   -3.5271    0.0000 C   0  0
    9.1440   -3.9396    0.0000 O   0  0
   17.6725   -1.5071    0.0000 O   0  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  0
 19 26  1  0
 22 27  1  1
 22 28  1  0
 23 29  1  1
 27 30  1  0
 28 31  1  6
 32 30  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  6
 37 40  1  6
 38 41  1  1
  9 10  2  0
 13 18  1  0
 19 20  1  0
 23 28  1  0
 37 38  1  0
 42 21  1  1
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
  3  7  2  0
 47 48  1  6
  3  8  1  0
 46 49  1  1
  4  9  1  0
 45 50  1  6
  5 10  1  0
 44 51  1  1
 11  6  1  1
 51 52  1  0
  7 12  1  0
 12 53  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C12646

> <Synonyms>
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9348

> <Molecular_Formula>
C33H41O20

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
757.219674

$$$$

  SciTegic01210910582D

 66 71  0  0  1  0            999 V2000
    5.6965  -34.4762    0.0000 C   0  0
    4.9786  -34.8900    0.0000 O   0  0
    4.9707  -35.7167    0.0000 C   0  0
    4.2482  -36.1265    0.0000 C   0  0
    5.6853  -36.1401    0.0000 O   0  0
    4.2415  -36.9542    0.0000 C   0  0
    3.5196  -37.3609    0.0000 C   0  0
    2.8126  -36.9412    0.0000 C   0  0
    2.0907  -37.3480    0.0000 C   0  0
    2.0841  -38.1771    0.0000 C   0  0
    2.7993  -38.5995    0.0000 C   0  0
    3.5171  -38.1886    0.0000 C   0  0
    1.3621  -38.5880    0.0000 O   0  0
    0.7680  -33.2350    0.0000 C   0  0  2  0  0  0
    0.0517  -32.8220    0.0000 O   0  0
   -0.6670  -33.2345    0.0000 C   0  0  1  0  0  0
   -0.6670  -34.0636    0.0000 C   0  0  2  0  0  0
    0.0517  -34.4803    0.0000 C   0  0  1  0  0  0
    0.7703  -34.0636    0.0000 C   0  0  1  0  0  0
    1.4895  -34.4793    0.0000 O   0  0
    0.0517  -35.3095    0.0000 O   0  0
   -1.3856  -34.4803    0.0000 O   0  0
   -1.3856  -32.8220    0.0000 C   0  0
    3.5426  -30.7347    0.0000 C   0  0
    3.5391  -31.5664    0.0000 C   0  0
    4.2675  -30.3209    0.0000 C   0  0
    2.8288  -30.3140    0.0000 O   0  3
    4.1950  -31.9464    0.0000 O   0  0
    2.8219  -31.9809    0.0000 C   0  0
    4.9889  -30.7381    0.0000 C   0  0
    4.2675  -29.4857    0.0000 C   0  0
    2.1040  -30.7278    0.0000 C   0  0
    4.9751  -32.4016    0.0000 C   0  0  2  0  0  0
    2.1005  -31.5595    0.0000 C   0  0
    5.7137  -30.3243    0.0000 C   0  0
    4.9924  -29.0677    0.0000 C   0  0
    1.3825  -30.3106    0.0000 C   0  0
    4.9751  -33.2299    0.0000 O   0  0
    5.6965  -31.9878    0.0000 C   0  0  1  0  0  0
    1.3825  -31.9775    0.0000 C   0  0
    5.7171  -29.4891    0.0000 C   0  0
    0.6611  -30.7278    0.0000 C   0  0
    5.6965  -33.6478    0.0000 C   0  0  1  0  0  0
    6.4110  -32.4016    0.0000 C   0  0  2  0  0  0
    5.6965  -31.1595    0.0000 O   0  0
    0.6611  -31.5595    0.0000 C   0  0
    6.4351  -29.0746    0.0000 O   0  0
   -0.0568  -30.3175    0.0000 O   0  0
    6.4110  -33.2299    0.0000 C   0  0  2  0  0  0
    7.1324  -31.9878    0.0000 O   0  0
    7.1324  -33.6444    0.0000 O   0  0
    1.3834  -32.8067    0.0000 O   0  0
   -2.1001  -33.2344    0.0000 O   0  0
    2.7937  -39.4244    0.0000 O   0  0
   -2.8145  -32.8218    0.0000 C   0  0
   -3.5290  -33.2342    0.0000 C   0  0
   -2.8144  -31.9968    0.0000 O   0  0
   -4.2434  -32.8216    0.0000 C   0  0
   -4.9580  -33.2340    0.0000 O   0  0
   -4.2433  -31.9966    0.0000 O   0  0
   -0.6627  -35.7220    0.0000 C   0  0
   -0.6627  -36.5470    0.0000 O   0  0
   -1.3772  -35.3095    0.0000 C   0  0
   -2.0917  -35.7220    0.0000 C   0  0
   -2.8062  -35.3095    0.0000 O   0  0
   -2.0917  -36.5470    0.0000 O   0  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 38 43  1  0
 39 44  1  0
 39 45  1  6
 40 46  2  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 43  1  1  1
 44 50  1  1
 49 51  1  6
 32 34  2  0
 36 41  1  0
 42 46  1  0
 44 49  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 52  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 52  1  1
 23 53  1  0
 11 54  1  0
 10 13  1  0
 53 55  1  0
  6  7  1  0
 55 56  1  0
  1  2  1  0
 55 57  2  0
  2  3  1  0
 56 58  1  0
  3  4  1  0
 58 59  2  0
  3  5  2  0
 58 60  1  0
  4  6  2  0
 21 61  1  0
  7  8  2  0
 61 62  2  0
  8  9  1  0
 61 63  1  0
  9 10  2  0
 63 64  1  0
 10 11  1  0
 64 65  2  0
 11 12  2  0
 64 66  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
C12647

> <Synonyms>
Salvianin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salvianin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]5O)cc(O)cc4[o+]c3c6ccc(O)cc6)[C@@H]1O

> <MMDid>
9349

> <Molecular_Formula>
C42H41O24

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
929.199334

$$$$

  SciTegic01210910582D

 14 12  0  0  0  0            999 V2000
   24.7212  -16.2585    0.0000 O   0  0
   21.0136  -15.0084    0.0000 C   0  0
   19.8023  -15.7046    0.0000 C   0  0
   22.2248  -15.6987    0.0000 C   0  0
   21.7040  -13.7912    0.0000 C   0  0
   20.3054  -13.7912    0.0000 O   0  0
   18.5968  -15.0141    0.0000 C   0  0
   22.2131  -17.0973    0.0000 C   0  0
   20.9959  -12.5741    0.0000 O   0  0
   23.1084  -13.7912    0.0000 O   0  0
   17.3857  -15.7163    0.0000 O   0  0
   18.5851  -13.6157    0.0000 O   0  0
   23.4244  -17.7995    0.0000 O   0  0
   20.9959  -17.7935    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  2  0
M  END
> <Source_Id>
C12649
D01222

> <Synonyms>
Citric acid monohydrate
Citric acid hydrate (JP15)
 Citric acid monohydrate (USP)
 Citric acid (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Citric acid monohydrate

> <Canonical_Smiles>
O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
9350

> <Molecular_Formula>
C6H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.03757

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   22.6823  -21.6375    0.0000 C   0  0  1  0  0  0
   24.0781  -21.6375    0.0000 C   0  0  2  0  0  0
   24.5667  -20.3114    0.0000 C   0  0  1  0  0  0
   23.3802  -19.5437    0.0000 O   0  0
   22.2635  -20.3114    0.0000 C   0  0  2  0  0  0
   20.9375  -19.8927    0.0000 C   0  0
   21.8448  -22.8240    0.0000 O   0  0
   24.9156  -22.8240    0.0000 O   0  0
   25.8909  -19.8700    0.0000 N   0  0
   26.9476  -20.8069    0.0000 C   0  0
   28.2718  -20.3653    0.0000 N   0  0
   28.5514  -18.9976    0.0000 C   0  0
   27.4947  -18.0609    0.0000 C   0  0
   26.1705  -18.5025    0.0000 C   0  0
   26.6689  -22.1693    0.0000 O   0  0
   27.7713  -16.7093    0.0000 F   0  0
   29.7537  -18.2875    0.0000 N   0  0
   30.9626  -18.9854    0.0000 C   0  0
   32.1714  -18.2875    0.0000 O   0  0
   33.3802  -18.9854    0.0000 C   0  0
   34.5892  -18.2875    0.0000 C   0  0
   35.7980  -18.9854    0.0000 C   0  0
   37.0068  -18.2875    0.0000 C   0  0
   38.2157  -18.9854    0.0000 C   0  0
   30.9626  -20.3810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  1
  1  7  1  6
  2  8  1  6
  3  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  2  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
M  END
> <Source_Id>
C12650
DB01101

> <Synonyms>
Capecitabine
 (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4- pyrimidinyl)-carbamic acid pentyl ester
Capecitabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Capecitabine

> <Canonical_Smiles>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O

> <MMDid>
9351

> <Molecular_Formula>
C15H22FN3O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1492652

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   28.7533  -19.4467    0.0000 Cl  0  0
   22.8902  -19.5582    0.0000 C   0  0
   24.1000  -18.8661    0.0000 C   0  0  1  0  0  0
   22.8902  -20.9602    0.0000 C   0  0
   21.6804  -18.8661    0.0000 C   0  0
   24.1000  -17.4642    0.0000 C   0  0  1  0  0  0
   25.3158  -19.5582    0.0000 O   0  0
   21.6804  -21.6639    0.0000 C   0  0
   20.4647  -19.5582    0.0000 C   0  0
   22.8902  -16.7603    0.0000 C   0  0
   25.3158  -16.7603    0.0000 N   0  0
   20.4647  -20.9602    0.0000 C   0  0
  3  2  1  1
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  8 12  1  0
  9 12  2  0
M  END
> <Source_Id>
C12651

> <Synonyms>
Phenylpropanolamine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylpropanolamine hydrochloride

> <Canonical_Smiles>
Cl.C[C@@H](N)[C@@H](O)c1ccccc1

> <MMDid>
9352

> <Molecular_Formula>
C9H14ClNO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.07639171

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   24.4451  -21.6874    0.0000 C   0  0  1  0  0  0
   25.6855  -21.0149    0.0000 C   0  0  1  0  0  0
   23.2740  -20.9975    0.0000 C   0  0  1  0  0  0
   24.4451  -23.0439    0.0000 C   0  0
   25.7035  -19.6642    0.0000 C   0  0  1  0  0  0
   28.0280  -20.9743    0.0000 C   0  0
   22.0972  -21.6757    0.0000 C   0  0  2  0  0  0
   23.2156  -19.6468    0.0000 C   0  0  2  0  0  0
   23.2624  -23.7163    0.0000 C   0  0  1  0  0  0
   26.8103  -19.0033    0.0000 C   0  0  2  0  0  0
   24.4683  -18.9744    0.0000 C   0  0
   25.7261  -18.3135    0.0000 C   0  0
   27.9754  -19.6933    0.0000 C   0  0  2  0  0  0
   22.0915  -23.0323    0.0000 C   0  0
   20.9204  -20.9917    0.0000 C   0  0
   22.0220  -20.3714    0.0000 C   0  0
   22.1147  -18.9569    0.0000 O   0  0
   23.2567  -25.0844    0.0000 F   0  0
   26.8275  -17.2240    0.0000 C   0  0
   27.9291  -18.1745    0.0000 O   0  0
   29.4361  -19.3454    0.0000 C   0  0
   20.9204  -23.7104    0.0000 C   0  0
   19.7380  -21.6757    0.0000 C   0  0
   28.0159  -16.5631    0.0000 C   0  0
   25.6567  -16.5341    0.0000 O   0  0
   19.7380  -23.0323    0.0000 C   0  0
   29.1811  -17.2529    0.0000 O   0  0
   18.5669  -23.7104    0.0000 O   0  0
   30.3899  -16.5725    0.0000 C   0  0
   31.5833  -17.2790    0.0000 C   0  0
   30.4050  -15.1856    0.0000 O   0  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
  8 17  1  1
  9 18  1  6
 10 19  1  1
 10 20  1  6
 13 21  1  6
 14 22  2  0
 15 23  2  0
 19 24  1  0
 19 25  2  0
 22 26  1  0
 24 27  1  0
 26 28  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  0
 23 26  1  0
 27 29  1  0
  1  2  1  0
 29 30  1  0
  1  3  1  0
 29 31  2  0
M  END
> <Source_Id>
C12656
LMST02030123

> <Synonyms>
Paramethasone acetate
LMST02030123

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Paramethasone acetate

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
9353

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910582D

 36 35  0  0  0  0            999 V2000
   11.0019  -19.7612    0.0000 C   0  0
   12.2104  -20.4538    0.0000 C   0  0
   13.4190  -19.7541    0.0000 C   0  0
   14.6275  -20.4467    0.0000 C   0  0
   15.8361  -19.7470    0.0000 N   0  0
   17.0446  -20.4397    0.0000 C   0  0
   18.2531  -19.7400    0.0000 C   0  0
   19.4617  -20.4326    0.0000 C   0  0
   20.6702  -19.7329    0.0000 N   0  0
   21.8787  -20.4255    0.0000 C   0  0
   23.0873  -19.7258    0.0000 C   0  0
   10.9948  -18.3619    0.0000 O   0  0
   13.4119  -18.3548    0.0000 O   0  0
   10.9948  -21.1464    0.0000 C   0  0
   13.2790  -21.1535    0.0000 C   0  0
   14.6204  -21.8460    0.0000 O   0  0
   19.4545  -21.8320    0.0000 O   0  0
   24.3000  -20.4241    0.0000 S   0  0
   25.6952  -20.4185    0.0000 S   0  0
   27.0521  -19.7612    0.0000 C   0  0
   28.2606  -20.4609    0.0000 C   0  0
   29.4692  -19.7612    0.0000 N   0  0
   30.6777  -20.4609    0.0000 C   0  0
   31.8863  -19.7612    0.0000 C   0  0
   33.0948  -20.4609    0.0000 C   0  0
   34.3033  -19.7612    0.0000 N   0  0
   35.5119  -20.4609    0.0000 C   0  0
   36.7204  -19.7612    0.0000 C   0  0
   37.9289  -20.4609    0.0000 C   0  0
   39.1375  -19.7612    0.0000 C   0  0
   30.6706  -21.8603    0.0000 O   0  0
   35.5047  -21.8603    0.0000 O   0  0
   36.7833  -18.3619    0.0000 O   0  0
   39.1303  -18.3619    0.0000 O   0  0
   36.7133  -21.1535    0.0000 C   0  0
   39.1375  -21.1606    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  1 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  3 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
  2 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
  2 15  1  0
 29 30  1  0
  7  8  1  0
 23 31  2  0
  4 16  2  0
 27 32  2  0
 28 33  1  0
  8 17  2  0
 30 34  1  0
  8  9  1  0
 29 35  1  0
 11 18  1  0
 29 36  1  0
 19 20  1  0
M  END
> <Source_Id>
C12661

> <Synonyms>
Pantethine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pantethine

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

> <MMDid>
9354

> <Molecular_Formula>
C22H42N4O8S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.244408

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   28.8525  -21.3205    0.0000 C   0  0  2  0  0  0
   29.9591  -21.9679    0.0000 C   0  0  1  0  0  0
   27.7503  -21.9679    0.0000 O   0  0
   28.8525  -20.0492    0.0000 C   0  0  2  0  0  0
   31.0779  -21.3205    0.0000 C   0  0  2  0  0  0
   29.9591  -23.2460    0.0000 N   0  0
   26.6494  -22.6041    0.0000 C   0  0  1  0  0  0
   29.9591  -19.4130    0.0000 O   0  0
   27.7561  -19.4130    0.0000 C   0  0
   31.0779  -20.0492    0.0000 C   0  0  1  0  0  0
   32.1857  -21.9679    0.0000 O   0  0
   31.0666  -23.8811    0.0000 C   0  0
   28.8582  -23.8811    0.0000 C   0  0
   26.6494  -23.8754    0.0000 C   0  0
   25.5305  -21.9679    0.0000 O   0  0
   33.3097  -17.2385    0.0000 O   0  0
   25.5305  -24.5227    0.0000 C   0  0  1  0  0  0
   24.4239  -22.6041    0.0000 C   0  0  2  0  0  0
   29.8973  -13.5819    0.0000 C   0  0  1  0  0  0
   24.4239  -23.8754    0.0000 C   0  0  2  0  0  0
   24.6677  -25.7434    0.0000 C   0  0
   26.4284  -25.9025    0.0000 O   0  0
   23.3276  -21.9679    0.0000 C   0  0
   29.8918  -12.2701    0.0000 C   0  0  2  0  0  0
   28.8372  -14.2465    0.0000 C   0  0  2  0  0  0
   23.3276  -24.5227    0.0000 O   0  0
   28.7503  -11.6283    0.0000 C   0  0
   30.9870  -11.6226    0.0000 C   0  0
   28.8429  -15.6264    0.0000 C   0  0  1  0  0  0
   27.7238  -13.6158    0.0000 O   0  0
   28.7503  -10.3402    0.0000 C   0  0  2  0  0  0
   32.1003  -12.2533    0.0000 C   0  0
   27.6314  -16.2170    0.0000 C   0  0
   27.6256   -9.7040    0.0000 C   0  0  2  0  0  0
   29.8512   -9.6984    0.0000 C   0  0
   33.2012  -11.6057    0.0000 O   0  0
   26.4727  -15.5752    0.0000 C   0  0
   26.5247  -10.3402    0.0000 C   0  0
   27.6256   -8.4335    0.0000 O   0  0
   25.3155  -16.2115    0.0000 O   0  0
   26.4727  -14.2972    0.0000 O   0  0
   26.5247  -11.6283    0.0000 C   0  0
   24.1740  -15.5176    0.0000 C   0  0  1  0  0  0
   25.3945  -12.2701    0.0000 C   0  0
   24.1572  -14.1662    0.0000 C   0  0
   23.0494  -16.1312    0.0000 C   0  0
   25.3775  -13.5650    0.0000 C   0  0
   27.7134  -12.3437    0.0000 C   0  0
   22.2251  -23.8973    0.0000 C   0  0
   21.1286  -24.5447    0.0000 C   0  0
   22.2824  -22.6312    0.0000 O   0  0
   20.0262  -23.9260    0.0000 C   0  0
   18.9391  -24.5714    0.0000 C   0  0
   20.0107  -22.6621    0.0000 C   0  0
   29.9347  -16.2960    0.0000 O   0  0
   29.9359  -17.6450    0.0000 C   0  0
   31.1047  -18.3184    0.0000 O   0  0
   28.7683  -18.3204    0.0000 C   0  0
 10 16  1  1
 14 17  1  0
 15 18  1  0
 19 16  1  6
 17 20  1  0
 17 21  1  6
 17 22  1  1
 18 23  1  6
 19 24  1  0
 19 25  1  0
 20 26  1  1
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  6
 27 31  1  0
 28 32  1  0
 29 33  1  0
 31 34  1  0
 31 35  1  6
 32 36  2  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 37 40  1  0
 37 41  2  0
 38 42  2  0
 40 43  1  0
 42 44  1  0
 43 45  1  0
 43 46  1  6
 44 47  2  0
  8 10  1  0
 18 20  1  0
 45 47  1  0
 30 48  1  0
  1  2  1  0
 26 49  1  0
  1  3  1  6
 49 50  1  0
  1  4  1  0
 49 51  2  0
  2  5  1  0
 50 52  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
 52 53  1  0
  6 12  1  0
 52 54  1  0
 29 55  1  6
  6 13  1  0
 55 56  1  0
  7 14  1  0
 56 57  2  0
  7 15  1  0
 56 58  1  0
M  END
> <Source_Id>
C12662
DB01321

> <Synonyms>
Leucomycin A3
 Josamycin
Josamycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Leucomycin A3

> <Canonical_Smiles>
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C

> <MMDid>
9355

> <Molecular_Formula>
C42H69NO15

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.466724

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   20.8705  -19.8507    0.0000 C   0  0  1  0  0  0
   19.6778  -20.4930    0.0000 C   0  0  1  0  0  0
   20.8705  -18.4746    0.0000 C   0  0  1  0  0  0
   23.2558  -19.8507    0.0000 C   0  0
   18.5310  -19.8049    0.0000 C   0  0  1  0  0  0
   19.6778  -21.8691    0.0000 C   0  0
   22.0632  -17.8324    0.0000 C   0  0  2  0  0  0
   19.7237  -17.7865    0.0000 C   0  0
   23.2558  -18.5205    0.0000 C   0  0
   17.3383  -20.4930    0.0000 C   0  0  2  0  0  0
   18.5310  -18.4746    0.0000 C   0  0  2  0  0  0
   18.4851  -22.5571    0.0000 C   0  0
   22.0632  -16.1117    0.0000 C   0  0
   17.3383  -21.8691    0.0000 C   0  0
   16.1457  -19.8049    0.0000 C   0  0
   17.3383  -17.7865    0.0000 O   0  0
   23.2100  -15.4236    0.0000 C   0  0
   20.8705  -15.4236    0.0000 O   0  0
   16.1457  -22.5571    0.0000 C   0  0
   14.9990  -20.4930    0.0000 C   0  0
   24.4025  -16.1117    0.0000 O   0  0
   14.9990  -21.8691    0.0000 C   0  0
   25.5493  -15.4236    0.0000 C   0  0
   13.8063  -22.5571    0.0000 O   0  0
   26.7420  -16.1117    0.0000 C   0  0
   25.5493  -14.0475    0.0000 O   0  0
   27.9347  -15.4236    0.0000 C   0  0
   29.1273  -16.1117    0.0000 C   0  0
   30.2741  -15.4236    0.0000 O   0  5
   29.1273  -17.4878    0.0000 O   0  0
   20.8705  -17.0965    0.0000 C   0  0
   17.3383  -19.1148    0.0000 C   0  0
   23.2566  -17.1433    0.0000 O   0  0
   32.3400  -15.4700    0.0000 Na  0  5
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  5 11  1  0
  6 12  1  0
  7 13  1  1
 10 14  1  0
 10 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  1  0
 23 26  2  0
  7  9  1  0
  8 11  1  0
 12 14  1  0
 20 22  1  0
  1  2  1  0
 25 27  1  0
  1  3  1  0
 27 28  1  0
  1  4  1  1
 28 29  1  0
  2  5  1  0
 28 30  2  0
  2  6  1  6
  3 31  1  1
 10 32  1  1
  7 33  1  6
M  CHG  2  29  -1  34  -1
M  END
> <Source_Id>
C12666

> <Synonyms>
Prednisolone sodium succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prednisolone sodium succinate

> <Canonical_Smiles>
[NaH2-].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]

> <MMDid>
9356

> <Molecular_Formula>
C25H33NaO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
484.206217

$$$$

  SciTegic01210910582D

 44 48  0  0  1  0            999 V2000
   -1.4224  -26.3032    0.0000 O   0  0
   -1.4224  -27.1282    0.0000 C   0  0  1  0  0  0
   -0.7062  -27.5407    0.0000 C   0  0  2  0  0  0
    0.0058  -27.1282    0.0000 C   0  0  1  0  0  0
    0.0058  -26.3032    0.0000 C   0  0  2  0  0  0
   -0.7062  -25.8907    0.0000 C   0  0  2  0  0  0
   -0.7051  -25.0657    0.0000 O   0  0
   -2.1366  -27.5411    0.0000 C   0  0
    0.7206  -27.5402    0.0000 O   0  0
    0.7206  -25.8912    0.0000 O   0  0
   -0.7051  -28.3657    0.0000 O   0  0
    1.4348  -26.3043    0.0000 C   0  0  2  0  0  0
    1.4309  -27.1281    0.0000 O   0  0
    2.1451  -27.5411    0.0000 C   0  0  1  0  0  0
    2.8598  -27.1292    0.0000 C   0  0  2  0  0  0
    2.8604  -26.3042    0.0000 C   0  0  1  0  0  0
    2.1463  -25.8911    0.0000 C   0  0  1  0  0  0
    2.1444  -28.3661    0.0000 C   0  0
    1.4297  -28.7781    0.0000 O   0  0
    3.5740  -27.5422    0.0000 O   0  0
    3.5752  -25.8922    0.0000 O   0  0
    2.1456  -25.0661    0.0000 O   0  0
   -2.1362  -28.3661    0.0000 O   0  0
   -1.4120  -23.8278    0.0000 C   0  0
   -1.4154  -24.6519    0.0000 C   0  0
   -0.6982  -23.4175    0.0000 C   0  0
   -2.1258  -23.4106    0.0000 O   0  0
   -2.1327  -25.0623    0.0000 C   0  0
   -0.6947  -22.5933    0.0000 C   0  0
    0.0122  -23.8347    0.0000 C   0  0
   -2.8430  -23.8209    0.0000 C   0  0
   -2.8464  -24.6450    0.0000 C   0  0
   -2.1361  -25.8864    0.0000 O   0  0
    0.0191  -22.1830    0.0000 C   0  0
    0.7294  -23.4244    0.0000 C   0  0
   -3.5533  -23.4071    0.0000 C   0  0
   -3.5533  -25.0588    0.0000 C   0  0
    0.7329  -22.6002    0.0000 C   0  0
   -4.2706  -23.8209    0.0000 C   0  0
   -4.2706  -24.6450    0.0000 C   0  0
   -3.5533  -25.8830    0.0000 O   0  0
    1.4501  -22.1899    0.0000 O   0  0
   -4.9844  -23.4071    0.0000 O   0  0
    1.4422  -23.8399    0.0000 O   0  0
  5  6  1  0
 12 10  1  1
  6  1  1  0
  6  7  1  1
  1  2  1  0
  2  8  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  2  3  1  0
 14 18  1  1
  4  9  1  1
 18 19  1  0
  3  4  1  0
 15 20  1  6
  5 10  1  6
 16 21  1  1
  4  5  1  0
 17 22  1  6
  3 11  1  6
  8 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 25  7  1  0
 26 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 28 33  2  0
 29 34  2  0
 30 35  1  0
 31 36  2  0
 32 37  2  0
 34 38  1  0
 36 39  1  0
 37 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 31 32  1  0
 35 38  2  0
 39 40  2  0
 35 44  1  0
M  END
> <Source_Id>
C12667

> <Synonyms>
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
 Baimaside
 Quercetin 3-beta-D-sophoroside
 Quercetin 3-O-sophoroside
 QUOSP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9357

> <Molecular_Formula>
C27H30O17

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.148305

$$$$

  SciTegic01210910582D

 55 60  0  0  1  0            999 V2000
   12.8109  -25.5782    0.0000 O   0  0
   12.8109  -26.4032    0.0000 C   0  0  1  0  0  0
   13.5271  -26.8157    0.0000 C   0  0  2  0  0  0
   14.2391  -26.4032    0.0000 C   0  0  1  0  0  0
   14.2391  -25.5782    0.0000 C   0  0  2  0  0  0
   13.5271  -25.1657    0.0000 C   0  0  2  0  0  0
   13.5282  -24.3407    0.0000 O   0  0
   12.0967  -26.8161    0.0000 C   0  0
   14.9539  -26.8152    0.0000 O   0  0
   14.9539  -25.1662    0.0000 O   0  0
   13.5282  -27.6407    0.0000 O   0  0
   15.6681  -25.5793    0.0000 C   0  0  2  0  0  0
   15.6642  -26.4031    0.0000 O   0  0
   16.3784  -26.8161    0.0000 C   0  0  1  0  0  0
   17.0931  -26.4042    0.0000 C   0  0  2  0  0  0
   17.0937  -25.5792    0.0000 C   0  0  1  0  0  0
   16.3796  -25.1661    0.0000 C   0  0  1  0  0  0
   16.3777  -27.6411    0.0000 C   0  0
   15.6630  -28.0531    0.0000 O   0  0
   17.8073  -26.8172    0.0000 O   0  0
   17.8085  -25.1672    0.0000 O   0  0
   16.3789  -24.3411    0.0000 O   0  0
   12.0971  -27.6411    0.0000 O   0  0
   17.0930  -23.9280    0.0000 C   0  0  2  0  0  0
   17.8062  -24.3414    0.0000 O   0  0
   18.5203  -23.9283    0.0000 C   0  0  1  0  0  0
   18.5196  -23.1033    0.0000 C   0  0  2  0  0  0
   17.8047  -22.6914    0.0000 C   0  0  1  0  0  0
   17.0906  -23.1045    0.0000 C   0  0  1  0  0  0
   19.2351  -24.3402    0.0000 C   0  0
   19.2358  -25.1652    0.0000 O   0  0
   19.2337  -22.6902    0.0000 O   0  0
   17.8040  -21.8664    0.0000 O   0  0
   16.3754  -22.6934    0.0000 O   0  0
   12.8213  -23.1028    0.0000 C   0  0
   12.8179  -23.9269    0.0000 C   0  0
   13.5351  -22.6925    0.0000 C   0  0
   12.1075  -22.6856    0.0000 O   0  0
   12.1006  -24.3373    0.0000 C   0  0
   13.5386  -21.8683    0.0000 C   0  0
   14.2455  -23.1097    0.0000 C   0  0
   11.3903  -23.0959    0.0000 C   0  0
   11.3869  -23.9200    0.0000 C   0  0
   12.0972  -25.1614    0.0000 O   0  0
   14.2524  -21.4580    0.0000 C   0  0
   14.9627  -22.6994    0.0000 C   0  0
   10.6800  -22.6821    0.0000 C   0  0
   10.6800  -24.3338    0.0000 C   0  0
   14.9662  -21.8752    0.0000 C   0  0
    9.9627  -23.0959    0.0000 C   0  0
    9.9627  -23.9200    0.0000 C   0  0
   10.6800  -25.1580    0.0000 O   0  0
   15.6834  -21.4649    0.0000 O   0  0
    9.2489  -22.6821    0.0000 O   0  0
   15.6755  -23.1149    0.0000 O   0  0
 14 18  1  1
  4  9  1  1
 18 19  1  0
  3  4  1  0
 15 20  1  6
  5 10  1  6
 16 21  1  1
  4  5  1  0
 17 22  1  6
  3 11  1  6
  8 23  1  0
  5  6  1  0
 24 22  1  1
 12 10  1  1
  6  1  1  0
  6  7  1  1
  1  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  2  8  1  1
 26 30  1  1
 12 13  1  0
 30 31  1  0
 13 14  1  0
 27 32  1  6
 14 15  1  0
 28 33  1  1
 15 16  1  0
 29 34  1  6
 16 17  1  0
 17 12  1  0
  2  3  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 36 39  1  0
 36  7  1  0
 37 40  1  0
 37 41  2  0
 38 42  1  0
 39 43  1  0
 39 44  2  0
 40 45  2  0
 41 46  1  0
 42 47  2  0
 43 48  2  0
 45 49  1  0
 47 50  1  0
 48 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 42 43  1  0
 46 49  2  0
 50 51  2  0
 46 55  1  0
M  END
> <Source_Id>
C12668

> <Synonyms>
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
 Quercetin 3-sophorotrioside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC4=C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9358

> <Molecular_Formula>
C33H40O22

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.20113

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   24.4000  -17.9120    0.0000 C   0  0
   25.7361  -17.4785    0.0000 N   0  0
   23.2633  -17.0858    0.0000 O   0  0
   23.9665  -19.2424    0.0000 C   0  0
   26.7673  -18.4161    0.0000 C   0  0
   26.0232  -16.1073    0.0000 C   0  0
   22.1263  -17.9120    0.0000 C   0  0
   22.5600  -19.2424    0.0000 C   0  0
   28.1035  -17.9824    0.0000 N   0  0
   26.4744  -19.7873    0.0000 O   0  0
   27.3593  -15.6736    0.0000 C   0  0
   28.3965  -16.6111    0.0000 C   0  0
   29.7327  -16.1834    0.0000 O   0  0
   27.6455  -14.3340    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
 12 13  2  0
  7  8  1  0
 11 12  1  0
 11 14  1  0
M  END
> <Source_Id>
C12673

> <Synonyms>
Tegafur

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tegafur

> <Canonical_Smiles>
FC1=CN(C2CCCO2)C(=O)NC1=O

> <MMDid>
9359

> <Molecular_Formula>
C8H9FN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.0597212

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   17.5658  -18.6523    0.0000 C   0  0
   16.3577  -19.3517    0.0000 C   0  0
   15.1480  -18.6552    0.0000 C   0  0
   15.1464  -17.2592    0.0000 C   0  0
   16.3545  -16.5598    0.0000 C   0  0
   17.5641  -17.2564    0.0000 C   0  0
   22.4196  -18.6748    0.0000 C   0  0
   22.4196  -17.2833    0.0000 C   0  0
   21.2093  -19.3705    0.0000 N   0  0
   23.6358  -19.3705    0.0000 C   0  0
   23.6358  -16.5817    0.0000 C   0  0
   21.2093  -16.5817    0.0000 S   0  0
   19.9990  -18.6748    0.0000 C   0  0
   24.8518  -18.6748    0.0000 C   0  0
   24.8518  -17.2833    0.0000 C   0  0
   19.9990  -17.2833    0.0000 N   0  0
   18.7713  -19.3705    0.0000 C   0  0
   26.0738  -19.3705    0.0000 Cl  0  0
   26.0738  -16.5817    0.0000 S   0  0
   27.2898  -15.8742    0.0000 N   0  0
   26.7754  -17.7977    0.0000 O   0  0
   25.3662  -15.3597    0.0000 O   0  0
   22.4428  -15.9221    0.0000 O   0  0
   20.0112  -15.8594    0.0000 O   0  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 17  1  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 13 16  1  0
 14 15  1  0
  2  3  2  0
 12 23  2  0
  3  4  1  0
 12 24  2  0
M  END
> <Source_Id>
C12675
D01246

> <Synonyms>
Benzylhydrochlorothiazide
Benzylhydrochlorothiazide (JAN)
 Behyd (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzylhydrochlorothiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1Cl

> <MMDid>
9360

> <Molecular_Formula>
C14H14ClN3O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.01142671

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   20.9721  -18.4380    0.0000 C   0  0
   23.3976  -17.0415    0.0000 C   0  0
   22.1866  -16.3403    0.0000 O   0  0
   20.9738  -17.0386    0.0000 C   0  0
   18.5500  -18.4380    0.0000 C   0  0
   19.7611  -19.1391    0.0000 C   0  0
   19.7645  -16.3403    0.0000 C   0  0
   18.5517  -17.0386    0.0000 C   0  0
   16.1280  -18.4380    0.0000 C   0  0
   17.3390  -19.1391    0.0000 N   0  0
   17.3424  -16.3403    0.0000 C   0  0
   16.1296  -17.0386    0.0000 C   0  0
   13.7059  -17.0357    0.0000 C   0  0
   13.7059  -18.4380    0.0000 C   0  0
   14.9232  -19.1391    0.0000 C   0  0
   14.9232  -16.3346    0.0000 C   0  0
   24.6127  -16.3419    0.0000 C   0  0
   17.3319  -14.9323    0.0000 N   0  0
   12.4877  -19.1319    0.0000 N   0  0
   27.7332  -17.8073    0.0000 C   0  0
   28.9442  -17.1061    0.0000 C   0  0
   30.1552  -17.8003    0.0000 C   0  0
   31.3663  -17.0992    0.0000 O   0  0
   28.9371  -15.7039    0.0000 O   0  0
   30.1481  -19.2026    0.0000 O   0  0
 11 12  2  0
 12  9  1  0
  3  4  1  0
  5  6  1  0
  6  1  2  0
  4  7  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 12 16  1  0
 16 13  2  0
  7  8  1  0
  2 17  1  0
  8  5  2  0
 11 18  1  0
  4  1  1  0
 14 19  1  0
  2  3  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 22 25  2  0
M  END
> <Source_Id>
C12677

> <Synonyms>
Acrinol
 Ethacridine lactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acrinol

> <Canonical_Smiles>
CCOc1ccc2nc3cc(N)ccc3c(N)c2c1.CC(O)C(=O)O

> <MMDid>
9361

> <Molecular_Formula>
C18H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.153207

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
    7.7000   -7.4900    0.0000 C   0  0
    7.7000   -8.8900    0.0000 C   0  0
    8.9124   -9.5900    0.0000 C   0  0
   10.1249   -8.8900    0.0000 C   0  0
   10.1249   -7.4900    0.0000 C   0  0
    8.9124   -6.7900    0.0000 C   0  0
   11.3373   -9.5900    0.0000 C   0  0
   12.5497   -8.8900    0.0000 N   0  3
   12.5497   -7.4900    0.0000 C   0  0
   11.3373   -6.7900    0.0000 C   0  0
   11.3373  -10.9900    0.0000 C   0  0
   12.5497  -11.6900    0.0000 C   0  0
   13.7622  -10.9900    0.0000 C   0  0
   13.7622   -9.5900    0.0000 C   0  0
   12.5497  -13.0900    0.0000 C   0  0
   13.7622  -13.7900    0.0000 C   0  0
   14.9746  -13.0900    0.0000 C   0  0
   14.9746  -11.6900    0.0000 C   0  0
    6.3685   -7.0574    0.0000 O   0  0
    5.5456   -8.1900    0.0000 C   0  0
    6.3685   -9.3226    0.0000 O   0  0
   16.1911  -10.9877    0.0000 O   0  0
   17.3886  -11.6792    0.0000 C   0  0
   16.1911  -13.7923    0.0000 O   0  0
   17.3886  -13.1008    0.0000 C   0  0
   15.0500   -8.8200    0.0000 Cl  0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
  2 21  1  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
M  CHG  2   8   1  26  -1
M  END
> <Source_Id>
C12679

> <Synonyms>
Berberine chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Berberine chloride

> <Canonical_Smiles>
[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <MMDid>
9362

> <Molecular_Formula>
C20H18ClNO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.09243671

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   20.9454  -15.6235    0.0000 C   0  0
   20.2938  -14.6500    0.0000 C   0  0
   22.1592  -16.2683    0.0000 C   0  0
   19.5219  -15.8638    0.0000 C   0  0
   20.2938  -16.7116    0.0000 C   0  0
   21.5144  -17.6034    0.0000 C   0  0
   18.8327  -17.1161    0.0000 C   0  0
   25.6167  -14.2726    0.0000 C   0  0
   25.6109  -15.5893    0.0000 C   0  0
   26.7630  -13.6201    0.0000 C   0  0
   24.4759  -13.6143    0.0000 S   0  0
   26.7460  -16.2534    0.0000 C   0  0
   24.4759  -16.2476    0.0000 N   0  0
   27.8981  -14.2840    0.0000 C   0  0
   23.3351  -14.2726    0.0000 N   0  0
   23.2046  -12.8141    0.0000 O   0  0
   25.6734  -12.8141    0.0000 O   0  0
   27.9623  -15.6006    0.0000 C   0  0
   23.3351  -15.5893    0.0000 C   0  0
   29.0444  -13.6314    0.0000 S   0  0
   29.1032  -16.2647    0.0000 Cl  0  0
   30.2590  -12.8199    0.0000 N   0  0
   30.1341  -14.6189    0.0000 O   0  0
   28.0003  -12.6155    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  6  1  0
  5  7  1  0
  1  2  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
 11 17  2  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  2  0
 20 24  2  0
 14 18  1  0
 15 19  1  0
 19  3  1  0
M  END
> <Source_Id>
C12685
D01256
DB00606

> <Synonyms>
Cyclothiazide
Cyclothiazide (JAN/USAN/INN)
 Anhydron (TN)
Cyclothiazide

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Cyclothiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl

> <MMDid>
9363

> <Molecular_Formula>
C14H16ClN3O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.02707671

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   27.1957  -14.5675    0.0000 C   0  0  2  0  0  0
   27.1957  -15.9692    0.0000 N   0  0
   28.4096  -16.6700    0.0000 C   0  0
   29.6236  -15.9692    0.0000 C   0  0
   29.6236  -14.5675    0.0000 C   0  0
   28.4096  -13.8666    0.0000 S   0  0
   25.7940  -14.5675    0.0000 C   0  0  1  0  0  0
   25.7940  -15.9692    0.0000 C   0  0
   24.5801  -13.8666    0.0000 N   0  0
   23.3661  -14.5675    0.0000 C   0  0
   23.3661  -15.9692    0.0000 O   0  0
   24.5801  -16.6700    0.0000 O   0  0
   22.1523  -13.8666    0.0000 C   0  0
   20.9384  -14.5675    0.0000 C   0  0
   30.8562  -16.6811    0.0000 C   0  0
   32.0628  -15.9845    0.0000 O   0  0
   33.2466  -16.6681    0.0000 C   0  0
   34.4421  -15.9780    0.0000 C   0  0
   33.2466  -18.0716    0.0000 O   0  0
   28.4096  -18.0716    0.0000 C   0  0
   27.1789  -18.7823    0.0000 O   0  0
   29.6066  -18.7628    0.0000 O   0  5
   19.7244  -15.2683    0.0000 N   0  0
   31.0100  -18.7600    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  3  0
M  CHG  2  22  -1  24   1
M  END
> <Source_Id>
C12691

> <Synonyms>
Cefacetrile sodium
 Cephacetrile sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefacetrile sodium

> <Canonical_Smiles>
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)[O-]

> <MMDid>
9364

> <Molecular_Formula>
C13H12N3NaO6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.034453

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   29.8976  -16.2564    0.0000 C   0  0  2  0  0  0
   29.8976  -17.6604    0.0000 C   0  0
   31.3017  -17.6604    0.0000 N   0  0
   31.3017  -16.2564    0.0000 C   0  0  2  0  0  0
   32.6371  -18.0944    0.0000 C   0  0  2  0  0  0
   33.4622  -16.9585    0.0000 C   0  0
   32.6371  -15.8224    0.0000 S   0  0
   34.4550  -17.9513    0.0000 C   0  0
   34.4550  -15.9656    0.0000 C   0  0
   33.0672  -19.4179    0.0000 C   0  0
   34.4711  -19.4179    0.0000 O   0  5
   32.2392  -20.5573    0.0000 O   0  0
   28.6845  -15.5561    0.0000 N   0  0
   27.4714  -16.2564    0.0000 C   0  0
   28.6845  -18.3608    0.0000 O   0  0
   26.2416  -15.5464    0.0000 C   0  0
   25.0426  -16.2388    0.0000 C   0  0
   27.4713  -17.6507    0.0000 O   0  0
   23.8562  -15.5538    0.0000 O   0  0
   25.0424  -17.6505    0.0000 O   0  0
   22.6633  -16.2425    0.0000 C   0  0
   26.2416  -14.1490    0.0000 C   0  0
   27.4701  -13.4398    0.0000 C   0  0
   27.4700  -12.0389    0.0000 C   0  0
   26.2568  -11.3387    0.0000 C   0  0
   25.0284  -12.0480    0.0000 C   0  0
   25.0285  -13.4488    0.0000 C   0  0
   21.4736  -15.5557    0.0000 C   0  0
   20.2605  -16.2560    0.0000 C   0  0
   20.2605  -17.6567    0.0000 C   0  0
   21.4502  -18.3436    0.0000 C   0  0
   22.6633  -17.6432    0.0000 C   0  0
   18.9283  -15.8231    0.0000 C   0  0
   18.1050  -16.9564    0.0000 C   0  0
   18.9283  -18.0896    0.0000 C   0  0
   36.0483  -19.4590    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
M  CHG  2  11  -1  36   1
M  END
> <Source_Id>
C12712

> <Synonyms>
Carindacillin sodium
 Carbenicillin indanyl sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carindacillin sodium

> <Canonical_Smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
9365

> <Molecular_Formula>
C26H25N2NaO6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.133104

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   17.1769  -17.3772    0.0000 C   0  0
   17.1769  -18.7776    0.0000 C   0  0
   18.3927  -19.4779    0.0000 C   0  0
   18.3927  -16.6769    0.0000 C   0  0
   19.6013  -17.3772    0.0000 C   0  0
   19.5954  -18.7776    0.0000 C   0  0
   20.8052  -19.4830    0.0000 C   0  0
   22.0210  -18.7880    0.0000 C   0  0
   22.0269  -17.3875    0.0000 C   0  0
   20.8171  -16.6820    0.0000 O   0  0
   23.2427  -16.6924    0.0000 C   0  0
   24.4490  -17.4011    0.0000 C   0  0
   25.6648  -16.7061    0.0000 C   0  0
   25.6707  -15.3057    0.0000 C   0  0
   24.4609  -14.6002    0.0000 C   0  0
   23.2451  -15.2953    0.0000 C   0  0
   20.7993  -20.8834    0.0000 O   0  0
   23.2308  -19.4933    0.0000 C   0  0
   18.3944  -15.2765    0.0000 C   0  0
   19.6081  -14.5778    0.0000 N   0  0
   19.6100  -13.1773    0.0000 C   0  0
   20.8202  -15.2795    0.0000 C   0  0
   15.9643  -16.6763    0.0000 O   0  0
   14.7513  -17.3758    0.0000 C   0  0
   28.7414  -17.7379    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  4  2  0
  7 17  2  0
  5  6  1  0
  8 18  1  0
  6  7  1  0
  4 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  1  0
 10  5  1  0
  1 23  1  0
  4  1  1  0
 23 24  1  0
  9 11  1  0
M  END
> <Source_Id>
C12717
D01288

> <Synonyms>
Dimefline hydrochloride
Dimefline hydrochloride (JAN/USAN)
 Remeflin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dimefline hydrochloride

> <Canonical_Smiles>
Cl.COc1ccc2C(=O)C(=C(Oc2c1CN(C)C)c3ccccc3)C

> <MMDid>
9366

> <Molecular_Formula>
C20H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.12882171

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   25.9821  -16.3855    0.0000 C   0  0  1  0  0  0
   24.8055  -17.0671    0.0000 C   0  0  2  0  0  0
   27.1588  -17.0729    0.0000 C   0  0
   27.1645  -15.6981    0.0000 C   0  0
   25.9704  -15.0167    0.0000 O   0  0
   24.8055  -18.4243    0.0000 C   0  0  1  0  0  0
   23.6288  -16.3798    0.0000 C   0  0
   24.7996  -15.6807    0.0000 C   0  0
   27.1529  -18.4302    0.0000 C   0  0
   23.6230  -19.1059    0.0000 C   0  0  1  0  0  0
   22.4463  -17.0612    0.0000 C   0  0
   22.4406  -18.4243    0.0000 C   0  0  2  0  0  0
   23.6288  -20.4689    0.0000 C   0  0
   21.2638  -19.1059    0.0000 C   0  0  2  0  0  0
   22.4463  -21.1563    0.0000 C   0  0
   21.2638  -20.4747    0.0000 C   0  0
   20.0813  -18.4243    0.0000 C   0  0
   20.0813  -21.1563    0.0000 C   0  0
   18.8989  -19.1059    0.0000 C   0  0
   18.8989  -20.4747    0.0000 C   0  0  2  0  0  0
   17.6922  -21.1720    0.0000 O   0  0
   16.4851  -20.4755    0.0000 C   0  0
   15.2785  -21.1728    0.0000 C   0  0
   16.4846  -19.0819    0.0000 O   0  0
   28.3656  -14.9939    0.0000 C   0  0
   25.9584  -13.6214    0.0000 C   0  0
   27.1593  -12.9141    0.0000 C   0  0
   24.7455  -12.9350    0.0000 O   0  0
 10 12  1  0
 10 13  1  6
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  6
 16 18  2  0
 17 19  1  0
 18 20  1  0
  6  9  1  1
 12 11  1  1
 15 16  1  0
 19 20  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
 20 21  1  1
  1  5  1  1
 21 22  1  0
  2  6  1  0
 22 23  1  0
  2  7  1  0
 22 24  2  0
  2  8  1  1
  4 25  3  0
  3  9  1  0
  5 26  1  0
  6 10  1  0
 26 27  1  0
  7 11  1  0
 26 28  2  0
M  END
> <Source_Id>
C12724
LMST02030124
DB00823

> <Synonyms>
Ethynodiol diacetate
LMST02030124
Ethynodiol Diacetate

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Ethynodiol diacetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(=O)C)C#C)[C@@H]3CCC2=C1

> <MMDid>
9367

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910582D

 48 49  0  0  0  0            999 V2000
   17.1681  -18.4945    0.0000 C   0  0
   17.1681  -17.0922    0.0000 N   0  0
   18.3854  -16.3911    0.0000 C   0  0
   19.5956  -17.0922    0.0000 C   0  0
   19.5956  -18.4945    0.0000 C   0  0
   18.3854  -19.1956    0.0000 N   0  0
   15.9541  -19.1963    0.0000 C   0  0
   20.8014  -16.3911    0.0000 C   0  0
   22.0124  -17.0922    0.0000 N   0  0
   23.2235  -16.3982    0.0000 C   0  0
   24.4345  -17.0994    0.0000 C   0  0
   25.6456  -16.4054    0.0000 S   0  0
   26.8566  -17.1065    0.0000 S   0  0
   28.0677  -16.4123    0.0000 C   0  0
   29.2787  -17.1135    0.0000 C   0  0
   30.4897  -16.4195    0.0000 N   0  0
   31.7008  -17.1206    0.0000 C   0  0
   32.9118  -16.4266    0.0000 C   0  0
   22.0094  -18.4945    0.0000 C   0  0
   20.7934  -19.1931    0.0000 N   0  0
   23.2221  -19.1983    0.0000 O   0  0
   23.2265  -14.9960    0.0000 C   0  0
   24.4315  -18.5016    0.0000 C   0  0
   25.6442  -19.2055    0.0000 C   0  0
   25.6411  -20.6077    0.0000 O   0  0
   26.8541  -21.3114    0.0000 C   0  0
   26.8510  -22.7137    0.0000 O   0  0
   28.0699  -20.6130    0.0000 C   0  0
   29.2828  -21.3168    0.0000 C   0  0
   28.0731  -19.2107    0.0000 C   0  0
   28.0707  -15.0101    0.0000 C   0  0
   26.8578  -14.3064    0.0000 C   0  0
   26.8609  -12.9041    0.0000 O   0  0
   25.6481  -12.2003    0.0000 C   0  0
   25.6512  -10.7980    0.0000 O   0  0
   24.4321  -12.8987    0.0000 C   0  0
   23.2192  -12.1950    0.0000 C   0  0
   24.4291  -14.3009    0.0000 C   0  0
   29.2756  -18.5157    0.0000 C   0  0
   30.4928  -15.0172    0.0000 C   0  0
   29.2799  -14.3134    0.0000 O   0  0
   34.1183  -17.1282    0.0000 C   0  0
   35.3293  -16.4343    0.0000 N   0  0
   35.3339  -15.0385    0.0000 C   0  0
   34.1273  -14.3366    0.0000 N   0  0
   32.9163  -15.0308    0.0000 C   0  0
   36.5506  -14.3412    0.0000 C   0  0
   31.7040  -14.3258    0.0000 N   0  0
 23 24  1  0
  4  5  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  1  0
 26 28  1  0
  6  1  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  7  1  0
 14 31  1  0
 14 15  2  0
 31 32  1  0
  5 20  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 34 36  1  0
  4  8  1  0
 36 37  1  0
 17 18  1  0
 36 38  1  0
  1  2  1  0
 15 39  1  0
  9 19  1  0
 16 40  1  0
  8  9  1  0
 40 41  2  0
  2  3  2  0
 19 21  2  0
  9 10  1  0
 10 22  1  0
  3  4  1  0
 18 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 18  1  0
 11 23  1  0
 44 47  1  0
 10 11  2  0
 46 48  1  0
M  END
> <Source_Id>
C12750

> <Synonyms>
Bisibuthiamine
 Sulbutiamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisibuthiamine

> <Canonical_Smiles>
CC(C)C(=O)OCC\C(=C(\C)/N(Cc1cnc(C)nc1N)C=O)\SS\C(=C(/C)\N(Cc2cnc(C)nc2N)C=O)\CCOC(=O)C(C)C

> <MMDid>
9368

> <Molecular_Formula>
C32H46N8O6S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.298174

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
   21.2191  -12.2472    0.0000 C   0  0  2  0  0  0
   21.2059  -10.8588    0.0000 C   0  0
   22.4692  -11.5587    0.0000 O   0  0
   21.2191  -13.6123    0.0000 C   0  0
   20.0375  -11.5587    0.0000 C   0  0
   22.4066  -14.2836    0.0000 C   0  0  1  0  0  0
   18.8615  -12.2472    0.0000 C   0  0  1  0  0  0
   20.0375  -10.2049    0.0000 O   0  0
   22.4066  -15.6489    0.0000 C   0  0  1  0  0  0
   23.5769  -13.6066    0.0000 C   0  0
   18.8615  -13.6123    0.0000 C   0  0  2  0  0  0
   17.6797  -11.5587    0.0000 C   0  0
   21.2191  -16.3314    0.0000 C   0  0  2  0  0  0
   23.8442  -16.5362    0.0000 O   0  0
   17.6797  -14.2836    0.0000 C   0  0  2  0  0  0
   21.2191  -17.6911    0.0000 C   0  0  2  0  0  0
   20.0375  -15.6489    0.0000 C   0  0
   25.8979  -16.3028    0.0000 C   0  0  1  0  0  0
   17.6797  -15.6489    0.0000 C   0  0  2  0  0  0
   16.5038  -13.6066    0.0000 C   0  0
   22.4066  -18.3680    0.0000 O   0  0
   20.0375  -18.3680    0.0000 C   0  0  2  0  0  0
   26.5576  -15.1154    0.0000 C   0  0  1  0  0  0
   26.5977  -17.4674    0.0000 O   0  0
   18.8615  -16.3314    0.0000 O   0  0
   16.4980  -16.3373    0.0000 C   0  0
   22.4904  -20.0006    0.0000 C   0  0  1  0  0  0
   18.8615  -17.6911    0.0000 C   0  0
   20.0375  -19.7275    0.0000 C   0  0
   27.9172  -15.0924    0.0000 C   0  0  2  0  0  0
   25.8462  -13.9393    0.0000 O   0  0
   27.9514  -17.4443    0.0000 C   0  0  1  0  0  0
   22.4904  -21.3716    0.0000 C   0  0
   23.6664  -19.3237    0.0000 O   0  0
   17.6797  -18.3680    0.0000 O   0  0
   28.6112  -16.2569    0.0000 C   0  0
   28.5768  -13.9049    0.0000 N   0  0
   23.6664  -22.0428    0.0000 C   0  0  1  0  0  0
   24.8425  -20.0006    0.0000 C   0  0  2  0  0  0
   29.9306  -13.9502    0.0000 C   0  0
   24.8425  -21.3716    0.0000 C   0  0  2  0  0  0
   23.6723  -23.4023    0.0000 O   0  0
   26.0184  -19.3237    0.0000 C   0  0
   26.0184  -22.0428    0.0000 O   0  0
   22.4962  -24.0848    0.0000 C   0  0
   25.8387  -12.5644    0.0000 C   0  0
   27.0233  -11.8716    0.0000 C   0  0
   24.6463  -11.8848    0.0000 O   0  0
   16.9846  -12.5836    0.0000 O   0  0
   15.7923  -11.8974    0.0000 C   0  0
   15.7904  -10.5248    0.0000 O   0  0
   14.6046  -12.5851    0.0000 C   0  0
   27.2037  -21.3507    0.0000 C   0  0
   28.3957  -22.0310    0.0000 C   0  0
   27.1969  -19.9783    0.0000 O   0  0
   28.5768  -12.5397    0.0000 C   0  0
   28.6624  -18.6290    0.0000 C   0  0
  7 11  1  0
  7 12  1  1
  9 13  1  0
  9 14  1  6
 11 15  1  0
 13 16  1  0
 13 17  1  6
 18 14  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 16 22  1  0
 18 23  1  0
 18 24  1  0
 19 25  1  0
 19 26  1  6
 27 21  1  6
 22 28  1  0
 22 29  1  1
 23 30  1  0
 23 31  1  6
 24 32  1  0
 27 33  1  0
 27 34  1  0
 28 35  2  0
 30 36  1  0
 30 37  1  1
 33 38  1  0
 34 39  1  0
 37 40  1  0
 38 41  1  0
 38 42  1  1
 39 43  1  1
 41 44  1  6
 42 45  1  0
  2  3  1  0
 25 28  1  0
 32 36  1  0
 39 41  1  0
 31 46  1  0
  1  2  1  0
 46 47  1  0
  1  3  1  1
 46 48  2  0
  1  4  1  0
 11 49  1  1
  1  5  1  0
 49 50  1  0
  4  6  1  0
 50 51  2  0
  5  7  1  0
 50 52  1  0
  5  8  2  0
 44 53  1  0
  6  9  1  0
 53 54  1  0
  6 10  1  6
 53 55  2  0
 37 56  1  0
 32 57  1  1
M  END
> <Source_Id>
C12753
LMPK04000042
DB01361

> <Synonyms>
Troleandomycin
 Triacetyloleandomycin
LMPK04000042
Troleandomycin

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Troleandomycin

> <Canonical_Smiles>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C

> <MMDid>
9369

> <Molecular_Formula>
C41H67NO15

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.451074

$$$$

  SciTegic01210910582D

 23 27  0  0  0  0            999 V2000
   23.3800  -15.6800    0.0000 C   0  0
   24.8500  -14.8400    0.0000 N   0  0
   22.6800  -14.6300    0.0000 C   0  0
   24.8500  -13.5800    0.0000 C   0  0
   26.3900  -15.6100    0.0000 C   0  0
   24.0800  -13.7900    0.0000 C   0  0
   24.0800  -12.8100    0.0000 C   0  0
   25.6900  -14.4900    0.0000 C   0  0
   17.8500  -17.4300    0.0000 C   0  0
   17.8500  -18.8300    0.0000 C   0  0
   19.0400  -19.5300    0.0000 C   0  0
   19.0400  -16.7300    0.0000 C   0  0
   20.2300  -17.4300    0.0000 C   0  0
   20.2300  -18.8300    0.0000 C   0  0
   21.4200  -19.5300    0.0000 S   0  0
   21.4900  -16.7300    0.0000 N   0  0
   22.6800  -17.4300    0.0000 C   0  0
   22.6800  -18.8300    0.0000 C   0  0
   23.8700  -19.5300    0.0000 C   0  0
   25.0600  -18.8300    0.0000 C   0  0
   25.0600  -17.5000    0.0000 C   0  0
   23.8700  -16.7300    0.0000 C   0  0
   21.4900  -15.3300    0.0000 C   0  0
 10 11  2  0
 11 14  1  0
 13 12  1  0
 12  9  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
 13 14  2  0
 14 15  1  0
 15 18  1  0
 17 16  1  0
 16 13  1  0
  6  7  1  0
  6  8  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 10  1  0
 16 23  1  0
 23  3  1  0
M  END
> <Source_Id>
C12755
D01324
DB01071

> <Synonyms>
Mequitazine
Mequitazine (JP15/INN)
 Kitazemin (TN)
Mequitazine

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Mequitazine

> <Canonical_Smiles>
C(C1CN2CCC1CC2)N3c4ccccc4Sc5ccccc35

> <MMDid>
9370

> <Molecular_Formula>
C20H22N2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.150369

$$$$

  SciTegic01210910582D

 23 25  0  0  1  0            999 V2000
   27.8336  -14.8643    0.0000 C   0  0  2  0  0  0
   27.8336  -16.2687    0.0000 C   0  0
   29.2379  -16.2687    0.0000 N   0  0
   29.2379  -14.8643    0.0000 C   0  0  2  0  0  0
   30.5718  -16.6899    0.0000 C   0  0  2  0  0  0
   31.4143  -15.5664    0.0000 C   0  0
   30.5718  -14.4430    0.0000 S   0  0
   32.3974  -16.5494    0.0000 C   0  0
   32.3974  -14.5834    0.0000 C   0  0
   31.0633  -18.0238    0.0000 C   0  0
   32.4674  -18.0238    0.0000 O   0  0
   30.2207  -19.1471    0.0000 O   0  0
   26.6400  -14.1623    0.0000 N   0  0
   25.4464  -14.8643    0.0000 C   0  0
   26.6400  -16.9708    0.0000 O   0  0
   25.4464  -16.2687    0.0000 O   0  0
   24.2274  -14.1672    0.0000 C   0  0
   24.2274  -12.7673    0.0000 N   0  0
   23.0151  -13.4672    0.0000 C   0  0
   21.8028  -14.1672    0.0000 C   0  0
   21.8028  -15.5671    0.0000 C   0  0
   23.0151  -16.2670    0.0000 C   0  0
   24.2274  -15.5671    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 23  1  0
M  END
> <Source_Id>
C12766
DB01000

> <Synonyms>
Cyclacillin
 Ciclacillin
Cyclacillin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cyclacillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
9371

> <Molecular_Formula>
C15H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.140928

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   25.0763  -17.4361    0.0000 C   0  0
   25.0763  -16.0356    0.0000 N   0  0
   26.2921  -15.3354    0.0000 C   0  0
   27.5008  -16.0356    0.0000 N   0  0
   27.5008  -17.4361    0.0000 C   0  0
   26.2921  -18.1363    0.0000 S   0  0
   28.7140  -15.3362    0.0000 C   0  0
   29.9264  -16.0373    0.0000 C   0  0
   23.8638  -15.3347    0.0000 C   0  0
   22.6505  -16.0343    0.0000 C   0  0
   23.8638  -18.1368    0.0000 S   0  0
   31.1320  -15.3361    0.0000 C   0  0
   32.3444  -16.0373    0.0000 C   0  0
   32.3432  -17.4378    0.0000 C   0  0
   31.1299  -18.1370    0.0000 C   0  0
   29.9876  -17.4359    0.0000 C   0  0
   22.6502  -17.4334    0.0000 C   0  0
   21.4371  -18.1329    0.0000 C   0  0
   20.2246  -17.4322    0.0000 C   0  0
   20.2253  -16.0317    0.0000 C   0  0
   21.4385  -15.3320    0.0000 C   0  0
  4  5  1  0
  1 11  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  1  2  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
  7  8  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  9 10  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
M  END
> <Source_Id>
C12767
D01335

> <Synonyms>
Dibenzthion
 Sulbentine
Dibenzthion (JAN)
 Sulbentine (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dibenzthion

> <Canonical_Smiles>
S=C1SCN(Cc2ccccc2)CN1Cc3ccccc3

> <MMDid>
9372

> <Molecular_Formula>
C17H18N2S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.09114

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   20.0200  -24.2200    0.0000 C   0  0
   21.2100  -24.9200    0.0000 C   0  0
   22.4000  -24.2200    0.0000 C   0  0
   22.4000  -22.8900    0.0000 C   0  0
   21.2100  -22.1900    0.0000 C   0  0
   20.0200  -22.8900    0.0000 N   0  3
   21.2100  -26.3200    0.0000 O   0  0
   20.0200  -27.0200    0.0000 C   0  0
   23.5900  -22.1900    0.0000 C   0  0
   24.7800  -22.8200    0.0000 C   0  0
   23.5900  -20.7900    0.0000 C   0  0
   22.4700  -19.9500    0.0000 C   0  0
   22.8900  -18.6200    0.0000 C   0  0
   24.2900  -18.6900    0.0000 C   0  0
   24.7100  -19.9500    0.0000 S   0  0
   25.2700  -24.1500    0.0000 C   0  0
   26.6000  -24.1500    0.0000 C   0  0
   27.0200  -22.8200    0.0000 C   0  0
   25.9000  -22.0500    0.0000 S   0  0
   18.8047  -22.1949    0.0000 C   0  0
   20.0200  -21.4900    0.0000 C   0  0
   20.0900  -19.2500    0.0000 Br  0  5
  3  4  1  0
  4  9  2  0
  4  5  1  0
  9 10  1  0
  5  6  1  0
  9 11  1  0
  6  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1  2  1  0
  2  7  1  0
  2  3  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
  7  8  1  0
  6 20  1  0
  6 21  1  0
M  CHG  2   6   1  22  -1
M  END
> <Source_Id>
C12768

> <Synonyms>
Timepidium bromide
 Timepidium bromide anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Timepidium bromide

> <Canonical_Smiles>
[Br-].COC1CC(=C(c2cccs2)c3cccs3)C[N+](C)(C)C1

> <MMDid>
9373

> <Molecular_Formula>
C17H22BrNOS2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.0326186

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   26.4845  -14.0980    0.0000 C   0  0  1  0  0  0
   26.4845  -12.7787    0.0000 C   0  0  1  0  0  0
   25.3385  -14.7523    0.0000 C   0  0  2  0  0  0
   28.9441  -15.1302    0.0000 O   0  0
   25.3385  -12.1189    0.0000 C   0  0
   27.4797  -11.8227    0.0000 O   0  0
   27.7258  -13.1979    0.0000 C   0  0
   25.3385  -16.0717    0.0000 C   0  0  2  0  0  0
   24.3990  -13.7634    0.0000 C   0  0
   30.1325  -12.4735    0.0000 C   0  0  1  0  0  0
   25.3385  -10.7939    0.0000 C   0  0  2  0  0  0
   26.0541  -17.3856    0.0000 O   0  0
   24.2036  -16.7315    0.0000 C   0  0  2  0  0  0
   31.2631  -13.1425    0.0000 C   0  0  1  0  0  0
   30.0742  -11.1546    0.0000 O   0  0
   24.2036  -10.1397    0.0000 C   0  0
   26.4845  -10.1397    0.0000 C   0  0
   27.5215  -17.7900    0.0000 C   0  0  1  0  0  0
   23.0575  -16.0717    0.0000 C   0  0
   24.2036  -18.0507    0.0000 C   0  0
   32.4783  -12.5022    0.0000 C   0  0  2  0  0  0
   31.3221  -15.2793    0.0000 O   0  0
   31.2963  -10.5115    0.0000 C   0  0  1  0  0  0
   23.0575  -10.7939    0.0000 C   0  0  1  0  0  0
   24.2036   -8.8203    0.0000 O   0  0
   27.5215  -19.1039    0.0000 C   0  0
   28.6677  -17.1304    0.0000 O   0  0
   23.0575  -14.7523    0.0000 O   0  0
   22.0343  -16.9886    0.0000 O   0  0
   32.4945  -11.1881    0.0000 C   0  0
   33.5458  -13.1684    0.0000 N   0  0
   31.3154   -9.1948    0.0000 C   0  0
   23.0575  -12.1189    0.0000 C   0  0  2  0  0  0
   21.9171  -10.1397    0.0000 C   0  0
   28.6677  -19.7692    0.0000 C   0  0  2  0  0  0
   29.8024  -17.7900    0.0000 C   0  0  2  0  0  0
   21.9171  -14.0980    0.0000 C   0  0  1  0  0  0
   21.9171  -12.7787    0.0000 C   0  0  2  0  0  0
   24.2036  -12.7787    0.0000 O   0  0
   29.8024  -19.1039    0.0000 C   0  0  2  0  0  0
   28.6677  -21.0495    0.0000 O   0  0
   30.0652  -20.7197    0.0000 C   0  0
   30.9486  -17.1360    0.0000 C   0  0
   20.7764  -14.7523    0.0000 C   0  0
   20.7094  -13.3264    0.0000 C   0  0
   20.7094  -12.1134    0.0000 O   0  0
   30.9486  -19.7692    0.0000 O   0  0
   29.7298  -21.9776    0.0000 C   0  0
   20.8103  -15.8368    0.0000 C   0  0
   34.7521  -12.4837    0.0000 C   0  0
   32.4799  -15.9585    0.0000 C   0  0
   32.4799  -17.3135    0.0000 O   0  0
   33.6217  -15.3045    0.0000 C   0  0
   34.7739  -15.9754    0.0000 C   0  0
   33.5458  -14.5235    0.0000 C   0  0
   35.9769  -15.2865    0.0000 C   0  0
   37.1574  -15.9737    0.0000 O   0  0
   35.9822  -13.8695    0.0000 O   0  0
   38.3587  -15.2856    0.0000 C   0  0
   39.5400  -15.9732    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  2  7  1  6
  3  8  1  0
  3  9  1  6
 10  4  1  6
  5 11  1  0
  8 12  1  6
  8 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 18 12  1  6
 13 19  1  0
 13 20  1  1
 14 21  1  0
 14 22  1  1
 15 23  1  0
 16 24  1  0
 16 25  2  0
 18 26  1  0
 18 27  1  0
 19 28  1  0
 19 29  2  0
 21 30  1  0
 21 31  1  6
 23 32  1  6
 24 33  1  0
 24 34  1  1
 26 35  1  0
 27 36  1  0
 28 37  1  0
 33 38  1  0
 33 39  1  1
 35 40  1  0
 35 41  1  6
 35 42  1  0
 36 43  1  1
 37 44  1  6
 38 45  1  6
 38 46  1  1
 40 47  1  6
 41 48  1  0
 44 49  1  0
 23 30  1  0
 36 40  1  0
 37 38  1  0
 31 50  1  0
 22 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 31 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
M  END
> <Source_Id>
C12796
LMPK05000001

> <Synonyms>
Erythromycin ethylsuccinate
LMPK05000001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Erythromycin ethylsuccinate

> <Canonical_Smiles>
CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C

> <MMDid>
9374

> <Molecular_Formula>
C43H75NO16

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.508589

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   25.2700  -17.4300    0.0000 C   0  0
   25.2700  -18.8300    0.0000 C   0  0
   26.5300  -19.5300    0.0000 C   0  0
   27.7200  -18.8300    0.0000 C   0  0
   27.7200  -17.4300    0.0000 C   0  0
   26.5300  -16.7300    0.0000 C   0  0
   28.9100  -16.7300    0.0000 C   0  0
   30.1700  -17.4300    0.0000 C   0  0
   28.9100  -15.3300    0.0000 O   0  0
   31.3600  -16.7300    0.0000 N   0  0
   32.5500  -17.4300    0.0000 C   0  0
   33.8100  -16.7300    0.0000 C   0  0
   32.5500  -18.8300    0.0000 C   0  0
   33.7400  -18.1300    0.0000 C   0  0
   28.9100  -19.5300    0.0000 Cl  0  0
   38.0100  -17.5700    0.0000 Cl  0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 11 13  1  0
 11 14  1  0
  5  7  1  0
  4 15  1  0
M  END
> <Source_Id>
C12798
D01362

> <Synonyms>
Tulobuterol hydrochloride
Tulobuterol hydrochloride (JP15)
 Hokunalin (TN)
 Respacal (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tulobuterol hydrochloride

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)c1ccccc1Cl

> <MMDid>
9375

> <Molecular_Formula>
C12H19Cl2NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.08436942

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   17.0023  -16.1871    0.0000 C   0  0
   17.0023  -17.5541    0.0000 C   0  0
   18.1861  -18.2375    0.0000 C   0  0
   19.3700  -17.5541    0.0000 C   0  0
   19.3700  -16.1871    0.0000 C   0  0  2  0  0  0
   18.1861  -15.5037    0.0000 C   0  0
   20.5537  -18.2375    0.0000 C   0  0
   21.7375  -17.5541    0.0000 C   0  0
   21.7375  -16.1871    0.0000 C   0  0  2  0  0  0
   20.5537  -15.5037    0.0000 C   0  0  2  0  0  0
   22.9214  -15.5037    0.0000 C   0  0  1  0  0  0
   22.9214  -14.1367    0.0000 C   0  0  2  0  0  0
   21.7375  -13.4533    0.0000 C   0  0
   20.5537  -14.1367    0.0000 C   0  0
   25.2889  -15.5037    0.0000 C   0  0
   25.2889  -14.1367    0.0000 C   0  0
   24.1051  -13.4533    0.0000 C   0  0  2  0  0  0
   22.9214  -12.7698    0.0000 C   0  0
   24.1051  -12.0863    0.0000 O   0  0
   25.2929  -12.7676    0.0000 C   0  0
   26.4621  -13.4427    0.0000 C   0  0
   27.6204  -12.7740    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 17 20  1  6
 20 21  1  0
 21 22  2  0
M  END
> <Source_Id>
C12811
LMST02030125
DB01431

> <Synonyms>
Allylestrenol
LMST02030125
Allylestrenol

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Allylestrenol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C

> <MMDid>
9376

> <Molecular_Formula>
C21H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.245315

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   31.4300  -20.3000    0.0000 N   0  0
   32.7600  -20.3000    0.0000 C   0  0
   33.1800  -19.0400    0.0000 C   0  0  1  0  0  0
   32.0600  -18.2700    0.0000 C   0  0  1  0  0  0
   31.0100  -19.0400    0.0000 C   0  0  1  0  0  0
   32.0600  -16.0300    0.0000 C   0  0
   33.2500  -15.3300    0.0000 C   0  0
   34.3700  -16.0300    0.0000 O   0  0
   33.2500  -14.0000    0.0000 O   0  0
   35.4900  -19.0400    0.0000 C   0  0
   34.3700  -18.3400    0.0000 C   0  0
   29.8200  -18.3400    0.0000 C   0  0
   28.7000  -19.0400    0.0000 O   0  0
   29.8200  -17.0100    0.0000 O   0  0
   34.3700  -17.0100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  1  1
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
  3 11  1  1
  5 12  1  6
 12 13  1  0
 12 14  2  0
 11 15  2  0
M  END
> <Source_Id>
C12819

> <Synonyms>
Kainic acid
 alpha- Kainic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kainic acid

> <Canonical_Smiles>
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O

> <MMDid>
9377

> <Molecular_Formula>
C10H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.100109

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   17.6022  -17.7619    0.0000 C   0  0
   18.8137  -17.0605    0.0000 C   0  0
   20.0252  -17.7548    0.0000 C   0  0
   21.2367  -17.0534    0.0000 C   0  0
   22.4482  -17.7478    0.0000 N   0  0
   23.6597  -17.0464    0.0000 C   0  0
   24.8713  -17.7407    0.0000 N   0  0
   18.8106  -15.6577    0.0000 C   0  0
   20.0283  -19.1576    0.0000 Br  0  0
   21.2337  -15.6506    0.0000 O   0  0
   23.6567  -15.6436    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  2  8  1  0
  3  9  1  0
  4  5  1  0
  4 10  2  0
  2  3  1  0
  6 11  2  0
M  END
> <Source_Id>
C12829

> <Synonyms>
Bromisovalum
 Bromovalerylurea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bromisovalum

> <Canonical_Smiles>
CC(C)C(Br)C(=O)NC(=O)N

> <MMDid>
9378

> <Molecular_Formula>
C6H11BrN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.0003906

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   10.7625  -13.6458    0.0000 C   0  0
   10.7625  -14.4708    0.0000 C   0  0
   11.4787  -14.8833    0.0000 C   0  0
   12.1907  -14.4708    0.0000 C   0  0
   12.1907  -13.6458    0.0000 C   0  0
   11.4787  -13.2333    0.0000 C   0  0
   11.4797  -12.4083    0.0000 Cl  0  0
   12.9055  -13.2339    0.0000 Cl  0  0
   11.4797  -15.7083    0.0000 Cl  0  0
   10.0482  -14.8837    0.0000 O   0  0
   10.0482  -13.2330    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  2 10  1  0
  4  5  1  0
  1 11  1  0
M  END
> <Source_Id>
C12831

> <Synonyms>
3,4,6-Trichlorocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,6-Trichlorocatechol

> <Canonical_Smiles>
Oc1c(O)c(Cl)c(Cl)cc1Cl

> <MMDid>
9379

> <Molecular_Formula>
C6H3Cl3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.91986313

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   12.1802   -6.3585    0.0000 C   0  0
   11.4622   -5.9447    0.0000 C   0  0
   12.1802   -7.1867    0.0000 C   0  0
   12.8982   -5.9447    0.0000 Cl  0  0
   10.7484   -6.3585    0.0000 C   0  0  1  0  0  0
   11.4698   -5.1164    0.0000 Cl  0  0
   11.4622   -7.6047    0.0000 C   0  0
   10.7484   -7.1867    0.0000 C   0  0  1  0  0  0
   11.4698   -8.4331    0.0000 Cl  0  0
   10.0336   -5.9466    0.0000 O   0  0
   10.0327   -7.5970    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  5  8  1  0
  7  9  1  0
  7  8  1  0
  5 10  1  1
  1  2  2  0
  8 11  1  1
M  END
> <Source_Id>
C12832

> <Synonyms>
3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,6-Trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene

> <Canonical_Smiles>
O[C@@H]1[C@H](O)C(=CC(=C1Cl)Cl)Cl

> <MMDid>
9380

> <Molecular_Formula>
C6H5Cl3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.93551313

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    2.6250    0.3250    0.0000 O   0  0
    3.3417    0.7417    0.0000 C   0  0
    4.0583    0.3292    0.0000 C   0  0
    4.7750    0.7458    0.0000 C   0  0
    4.7732    1.5750    0.0000 C   0  0
    5.4909    1.9891    0.0000 C   0  0
    5.4891    2.8182    0.0000 Cl  0  0
    6.2105    1.5781    0.0000 C   0  0
    6.2123    0.7490    0.0000 O   0  0
    6.9282    1.9922    0.0000 O   0  0
    3.3399    1.5708    0.0000 O   0  0
    4.0601   -0.5000    0.0000 Cl  0  0
    4.0536    1.9859    0.0000 Cl  0  0
  6  7  1  0
  3  4  2  0
  6  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  2 11  1  0
  5  6  2  0
  3 12  1  0
  1  2  2  0
  5 13  1  0
M  END
> <Source_Id>
C12833

> <Synonyms>
2,3,5-Trichloro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,5-Trichloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C(=C/C(=C(/Cl)\C(=O)O)/Cl)\Cl

> <MMDid>
9381

> <Molecular_Formula>
C6H3Cl3O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.90969313

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   11.7208  -25.1042    0.0000 O   0  0
   11.0474  -25.5909    0.0000 C   0  0
   11.3041  -26.3792    0.0000 C   0  0
   12.1333  -26.3792    0.0000 C   0  0
   12.3901  -25.5909    0.0000 C   0  0
   12.6180  -27.0468    0.0000 Cl  0  0
   13.1749  -25.3364    0.0000 O   0  0
   10.2630  -25.3353    0.0000 C   0  0
   10.0922  -24.5281    0.0000 C   0  0
    9.6495  -25.8867    0.0000 Cl  0  0
   10.7058  -23.9767    0.0000 O   0  0
    9.3078  -24.2725    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  2  1  0
  2  8  2  0
  3  4  2  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  5  1  1  0
  9 11  1  0
  2  3  1  0
  9 12  2  0
M  END
> <Source_Id>
C12834

> <Synonyms>
2,5-Dichloro-carboxymethylenebut-2-en-4-olide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dichloro-carboxymethylenebut-2-en-4-olide

> <Canonical_Smiles>
OC(=O)\C(=C\1/OC(=O)C(=C1)Cl)\Cl

> <MMDid>
9382

> <Molecular_Formula>
C6H2Cl2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.93301542

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
    0.4625  -16.9208    0.0000 O   0  0
    1.1750  -16.5083    0.0000 C   0  0
    1.8875  -16.9208    0.0000 C   0  0
    2.6000  -16.5083    0.0000 C   0  0
    1.1750  -15.6833    0.0000 O   0  0
    1.8875  -17.7458    0.0000 Cl  0  0
    2.6000  -15.6833    0.0000 C   0  0
    3.3145  -15.2708    0.0000 C   0  0
    1.8855  -15.2708    0.0000 O   0  0
    4.0289  -15.6833    0.0000 Cl  0  0
    3.3145  -14.4458    0.0000 C   0  0
    4.0289  -14.0333    0.0000 O   0  0
    2.6000  -14.0333    0.0000 O   0  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  2  5  2  0
  8 10  1  0
  2  3  1  0
  8 11  1  0
  3  6  1  0
 11 12  1  0
  1  2  1  0
 11 13  2  0
M  END
> <Source_Id>
C12835

> <Synonyms>
2,5-Dichloro-4-oxohex-2-enedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dichloro-4-oxohex-2-enedioate

> <Canonical_Smiles>
OC(=O)C(Cl)C(=O)\C=C(\Cl)/C(=O)O

> <MMDid>
9383

> <Molecular_Formula>
C6H4Cl2O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.94358042

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    9.0000  -37.3167    0.0000 O   0  0
    9.7167  -36.9042    0.0000 C   0  0
   10.4333  -37.3167    0.0000 C   0  0
   11.1500  -36.9042    0.0000 C   0  0
   11.8625  -37.3167    0.0000 C   0  0
   12.5792  -36.9042    0.0000 C   0  0
   13.2958  -37.3167    0.0000 C   0  0
   14.0125  -36.9042    0.0000 O   0  0
    9.7167  -36.0750    0.0000 O   0  0
   11.8625  -38.1458    0.0000 O   0  0
   12.5792  -36.0750    0.0000 Cl  0  0
   13.2958  -38.1458    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  2  9  2  0
  4  5  1  0
  5 10  2  0
  2  3  1  0
  6 11  1  0
  5  6  1  0
  7 12  2  0
M  END
> <Source_Id>
C12836
CPD-8827

> <Synonyms>
2-Chloro-3-oxoadipate
2-chloro-3-oxoadipate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Chloro-3-oxoadipate

> <Canonical_Smiles>
OC(=O)CCC(=O)C(Cl)C(=O)O

> <MMDid>
9384

> <Molecular_Formula>
C6H7ClO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.99820271

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   28.7469  -16.2710    0.0000 C   0  0
   28.0289  -15.8572    0.0000 C   0  0
   28.7469  -17.0992    0.0000 C   0  0
   27.3151  -16.2710    0.0000 C   0  0  1  0  0  0
   28.0365  -15.0289    0.0000 Cl  0  0
   28.0289  -17.5172    0.0000 C   0  0
   27.3151  -17.0992    0.0000 C   0  0  1  0  0  0
   26.6003  -15.8591    0.0000 O   0  0
   26.5994  -17.5095    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  6  7  1  0
  4  8  1  1
  1  2  2  0
  7  9  1  1
M  END
> <Source_Id>
C12837

> <Synonyms>
3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene

> <Canonical_Smiles>
O[C@@H]1C=CC=C(Cl)[C@@H]1O

> <MMDid>
9385

> <Molecular_Formula>
C6H7ClO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.01345771

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   24.1636  -19.8524    0.0000 C   0  0
   25.3774  -20.5581    0.0000 C   0  0
   26.5926  -19.8553    0.0000 C   0  0
   26.5943  -18.4539    0.0000 C   0  0
   25.3806  -17.7554    0.0000 N   0  0
   24.1653  -18.4510    0.0000 C   0  0
   27.8046  -17.7496    0.0000 C   0  0
   29.0184  -18.4412    0.0000 O   0  0
   22.9499  -17.7496    0.0000 C   0  0
   21.7363  -18.4412    0.0000 O   0  0
   20.5297  -17.7427    0.0000 C   0  0
   19.3160  -18.4341    0.0000 N   0  0
   18.1023  -17.7355    0.0000 C   0  0
   30.2250  -17.7427    0.0000 C   0  0
   31.4385  -18.4341    0.0000 N   0  0
   32.6522  -17.7355    0.0000 C   0  0
   20.5226  -16.3384    0.0000 O   0  0
   30.2179  -16.3384    0.0000 O   0  0
  6  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  8 14  1  0
  4  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 11 17  2  0
  2  3  1  0
 14 18  2  0
M  END
> <Source_Id>
C12842

> <Synonyms>
Pyricarbate
 Pyridinol carbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyricarbate

> <Canonical_Smiles>
CNC(=O)OCc1cccc(COC(=O)NC)n1

> <MMDid>
9386

> <Molecular_Formula>
C11H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.106257

$$$$

  SciTegic01210910582D

 40 43  0  0  1  0            999 V2000
   33.8957  -22.4855    0.0000 S   0  0
   33.8957  -21.0747    0.0000 O   0  0
   32.4950  -22.4719    0.0000 O   0  0
   35.2959  -22.4788    0.0000 O   0  0
   33.9583  -23.8793    0.0000 O   0  0
   23.9557  -19.4260    0.0000 C   0  0  2  0  0  0
   23.9557  -20.8238    0.0000 N   0  0
   25.1438  -21.5227    0.0000 C   0  0
   26.3321  -20.8238    0.0000 C   0  0
   26.3321  -19.4260    0.0000 C   0  0
   25.1438  -18.7271    0.0000 S   0  0
   22.5577  -19.4260    0.0000 C   0  0  1  0  0  0
   22.5577  -20.8238    0.0000 C   0  0
   21.2998  -18.7271    0.0000 N   0  0
   20.1117  -19.4260    0.0000 C   0  0
   20.1117  -20.8238    0.0000 O   0  0
   21.2998  -21.5227    0.0000 O   0  0
   18.9234  -18.7271    0.0000 C   0  0
   27.5901  -21.5227    0.0000 C   0  0
   17.6654  -19.4260    0.0000 C   0  0
   28.7783  -20.8238    0.0000 N   0  3
   16.6170  -18.5872    0.0000 N   0  0
   15.4289  -19.3561    0.0000 S   0  0
   15.8483  -20.7538    0.0000 C   0  0
   17.2460  -20.7538    0.0000 N   0  0
   18.9234  -17.3291    0.0000 N   0  0
   25.1438  -22.9206    0.0000 C   0  0
   26.3321  -23.6196    0.0000 O   0  5
   23.8858  -23.6196    0.0000 O   0  0
   15.0096  -21.8721    0.0000 N   0  0
   29.9929  -21.5251    0.0000 C   0  0
   31.2075  -20.8238    0.0000 C   0  0
   31.2075  -19.4213    0.0000 C   0  0
   29.9929  -18.7200    0.0000 C   0  0
   28.7783  -19.4213    0.0000 C   0  0
   29.7012  -17.3482    0.0000 C   0  0
   28.3064  -17.2016    0.0000 C   0  0
   27.7360  -18.4828    0.0000 C   0  0
   20.1030  -16.6545    0.0000 O   0  0
   20.1030  -15.2553    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  6 11  1  1
  6 12  1  0
 12 13  1  0
  7 13  1  0
 12 14  1  1
 14 15  1  0
 15 16  2  0
 13 17  2  0
 15 18  1  0
  9 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 18 26  2  0
  8 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 21 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 21 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 35 38  1  0
 26 39  1  0
 39 40  1  0
M  CHG  2  21   1  28  -1
M  END
> <Source_Id>
C12847

> <Synonyms>
Cefpirome sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefpirome sulfate

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)\c5nsc(N)n5.OS(=O)(=O)O

> <MMDid>
9387

> <Molecular_Formula>
C21H23N7O9S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.071941

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   30.8700  -17.1500    0.0000 C   0  0
   30.8700  -18.5500    0.0000 C   0  0
   32.0600  -19.2500    0.0000 C   0  0
   33.3200  -18.5500    0.0000 C   0  0
   33.3200  -17.1500    0.0000 C   0  0
   32.0600  -16.4500    0.0000 C   0  0
   32.0600  -15.0500    0.0000 S   0  0
   32.0600  -13.6500    0.0000 O   0  0
   33.4600  -15.0500    0.0000 O   0  0
   30.6600  -15.0500    0.0000 O   0  0
   32.0600  -20.6500    0.0000 O   0  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  2  2  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  3 11  1  0
M  END
> <Source_Id>
C12849
D01403

> <Synonyms>
p-Phenolsulfonic acid
 p-Hydroxybenzenesulfonic acid
 Phenolsulfonic acid
Phenolsulfonic acid (JAN)
 p-Phenolsulfonic acid

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
p-Phenolsulfonic acid

> <Canonical_Smiles>
Oc1ccc(cc1)S(=O)(=O)O

> <MMDid>
9388

> <Molecular_Formula>
C6H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.998681

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   21.2037  -17.4471    0.0000 C   0  0
   21.2037  -18.8487    0.0000 C   0  0
   22.4204  -19.5494    0.0000 C   0  0
   23.6300  -18.8487    0.0000 C   0  0
   23.6300  -17.4471    0.0000 C   0  0
   22.4204  -16.7463    0.0000 C   0  0
   19.9903  -19.5501    0.0000 S   0  0
   24.8351  -16.7463    0.0000 C   0  0  2  0  0  0
   26.0456  -17.4471    0.0000 C   0  0  2  0  0  0
   27.2560  -16.7463    0.0000 N   0  0
   28.4665  -17.4471    0.0000 C   0  0
   29.6770  -16.7463    0.0000 C   0  0
   30.8874  -17.4471    0.0000 Cl  0  0
   24.8337  -15.3446    0.0000 O   0  0
   28.4665  -18.8487    0.0000 O   0  0
   29.6770  -15.3446    0.0000 Cl  0  0
   18.9881  -18.5513    0.0000 C   0  0
   26.0456  -18.8487    0.0000 C   0  0
   24.8319  -19.5494    0.0000 O   0  0
   19.0211  -20.5401    0.0000 O   0  0
   20.9784  -20.5355    0.0000 O   0  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  8 14  1  1
  2  7  1  0
 11 15  2  0
  1  2  2  0
 12 16  1  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  7 17  1  0
  3  4  2  0
  9 18  1  6
  9 10  1  0
 18 19  1  0
  7 20  2  0
  7 21  2  0
M  END
> <Source_Id>
C12853

> <Synonyms>
Thiamphenicol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiamphenicol

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl

> <MMDid>
9389

> <Molecular_Formula>
C12H15Cl2NO5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.00480042

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   24.0362  -17.3788    0.0000 C   0  0
   24.0362  -18.7804    0.0000 C   0  0
   25.2499  -19.4811    0.0000 C   0  0
   26.4635  -18.7804    0.0000 C   0  0
   26.4635  -17.3788    0.0000 C   0  0
   25.2499  -16.6782    0.0000 C   0  0
   27.6773  -19.4811    0.0000 C   0  0
   28.8911  -18.7804    0.0000 C   0  0
   28.8911  -17.3788    0.0000 C   0  0  2  0  0  0
   27.6773  -16.6782    0.0000 C   0  0  2  0  0  0
   30.1049  -16.6782    0.0000 C   0  0  1  0  0  0
   30.1049  -15.2765    0.0000 C   0  0  2  0  0  0
   28.8911  -14.5758    0.0000 C   0  0
   27.6773  -15.2765    0.0000 C   0  0
   31.4378  -17.1112    0.0000 C   0  0
   32.2616  -15.9774    0.0000 C   0  0
   31.4378  -14.8434    0.0000 C   0  0  2  0  0  0
   22.8225  -19.4811    0.0000 O   0  0
   30.1049  -13.8750    0.0000 C   0  0
   31.4378  -13.4419    0.0000 O   0  0
   32.6649  -12.7332    0.0000 C   0  0
   33.8793  -13.4339    0.0000 C   0  0
   35.0589  -12.7526    0.0000 C   0  0
   36.2563  -13.4438    0.0000 C   0  0
   32.6645  -11.3518    0.0000 O   0  0
   37.4824  -12.7358    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  0
 12 19  1  1
 17 20  1  1
 20 21  1  0
 21 25  2  0
 24 26  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C12859
LMST02010039

> <Synonyms>
Estradiol valerate
LMST02010039

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol valerate

> <Canonical_Smiles>
CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <MMDid>
9390

> <Molecular_Formula>
C23H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.235145

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
    9.5791   -4.2000    0.0000 O   0  0
    9.8359   -3.4159    0.0000 Pt  0  0
    9.1666   -2.9292    0.0000 O   0  0
    8.4974   -3.4159    0.0000 C   0  0
    8.7541   -4.2000    0.0000 C   0  0
   10.5458   -2.9958    0.0000 N   0  0  0  0  0  4
   10.5458   -3.8250    0.0000 N   0  0  0  0  0  4
    7.7125   -3.1620    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  1  2  1  0
  2  7  1  0
  2  3  1  0
  4  8  2  0
M  END
> <Source_Id>
C12862

> <Synonyms>
Nedaplatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nedaplatin

> <Canonical_Smiles>
[NH3][Pt]1([NH3])OCC(=O)O1

> <MMDid>
9391

> <Molecular_Formula>
C2H8N2O3Pt

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.013423

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   30.4848  -17.2660    0.0000 C   0  0
   30.4779  -18.6631    0.0000 C   0  0
   31.6844  -19.3678    0.0000 C   0  0
   32.8978  -18.6753    0.0000 C   0  0
   32.9049  -17.2782    0.0000 C   0  0
   31.6984  -16.5735    0.0000 C   0  0
   24.4304  -16.5818    0.0000 C   0  0
   24.4374  -15.1775    0.0000 C   0  0
   23.2240  -14.4657    0.0000 C   0  0
   22.0034  -15.1653    0.0000 C   0  0
   21.9963  -16.5696    0.0000 C   0  0
   23.2097  -17.2743    0.0000 C   0  0
   29.2719  -16.5676    0.0000 C   0  0
   28.0590  -17.2661    0.0000 C   0  0
   28.0590  -18.6704    0.0000 C   0  0
   29.2719  -19.3761    0.0000 C   0  0
   26.8578  -16.5747    0.0000 N   0  0
   25.6440  -17.2733    0.0000 C   0  0
   20.7964  -14.4618    0.0000 C   0  0
   20.8020  -13.0646    0.0000 O   0  0
   19.5835  -15.1553    0.0000 O   0  0
   32.6795  -15.5724    0.0000 C   0  0
   30.6965  -15.5724    0.0000 C   0  0
   30.6825  -20.3496    0.0000 C   0  0
   32.6653  -20.3496    0.0000 C   0  0
   25.6301  -18.6703    0.0000 O   0  0
 17 18  1  0
 18  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 12  7  1  0
  5  6  1  0
 10 19  1  0
  6  1  1  0
 19 20  2  0
 19 21  1  0
  1  2  2  0
  6 22  1  0
  2  3  1  0
  6 23  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  3 25  1  0
 14 17  1  0
 18 26  2  0
M  END
> <Source_Id>
C12864
D01418
DB04942

> <Synonyms>
Tamibarotene
 Am 80
Tamibarotene (JAN/INN)
 Am 80
 Amnoid (TN)
Tamibarotene

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Tamibarotene

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(=O)O)ccc12

> <MMDid>
9392

> <Molecular_Formula>
C22H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.183444

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   22.5154  -18.2391    0.0000 N   0  0
   22.5154  -19.6429    0.0000 C   0  0
   23.7340  -20.3448    0.0000 C   0  0
   24.9455  -19.6429    0.0000 C   0  0
   24.9455  -18.2391    0.0000 C   0  0
   23.7340  -17.5372    0.0000 C   0  0
   26.1524  -17.5372    0.0000 C   0  0
   27.3648  -18.2321    0.0000 O   0  0
   28.5772  -17.5302    0.0000 C   0  0
   29.7895  -18.2250    0.0000 C   0  0
   29.7939  -19.6223    0.0000 C   0  0
   31.0063  -20.3170    0.0000 C   0  0
   32.2142  -19.6146    0.0000 C   0  0
   32.2096  -18.2173    0.0000 C   0  0
   30.9973  -17.5224    0.0000 C   0  0
   26.1478  -16.1334    0.0000 O   0  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1  2  2  0
  7 16  2  0
M  END
> <Source_Id>
C12865
D01419

> <Synonyms>
Benzyl nicotinate
 Nicotinic acid benzyl ester
Benzyl nicotinate (JAN)
 Nicotinic acid benzyl ester

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzyl nicotinate

> <Canonical_Smiles>
O=C(OCc1ccccc1)c2cccnc2

> <MMDid>
9393

> <Molecular_Formula>
C13H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.078979

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   26.1306  -22.8115    0.0000 C   0  0
   25.4366  -24.0227    0.0000 C   0  0
   24.0406  -24.0271    0.0000 C   0  0
   23.3387  -22.8205    0.0000 C   0  0
   24.0328  -21.6093    0.0000 C   0  0
   25.4287  -21.6048    0.0000 C   0  0
   23.3276  -20.3970    0.0000 C   0  0
   33.0172  -18.9945    0.0000 C   0  0
   31.8060  -18.2933    0.0000 O   0  0
   30.5948  -18.9945    0.0000 C   0  0
   29.3836  -18.2933    0.0000 C   0  0
   28.1724  -18.9945    0.0000 N   0  0
   26.9612  -18.2933    0.0000 C   0  0  2  0  0  0
   25.7500  -18.9945    0.0000 C   0  0  2  0  0  0
   24.5388  -18.2933    0.0000 C   0  0
   23.3276  -18.9945    0.0000 C   0  0  1  0  0  0
   22.1164  -18.2933    0.0000 N   0  0
   20.9053  -18.9945    0.0000 C   0  0
   19.6941  -18.2933    0.0000 C   0  0  1  0  0  0
   18.4829  -18.9945    0.0000 N   0  0
   34.2300  -18.2962    0.0000 C   0  0
   35.4412  -18.9974    0.0000 C   0  0
   35.4395  -20.3970    0.0000 C   0  0
   34.2266  -21.0953    0.0000 C   0  0
   33.0155  -20.3941    0.0000 C   0  0
   34.2317  -16.8938    0.0000 C   0  0
   31.8002  -21.0938    0.0000 C   0  0
   29.3836  -16.8909    0.0000 O   0  0
   26.9612  -16.8909    0.0000 C   0  0
   25.7468  -16.1897    0.0000 C   0  0
   24.5407  -16.8902    0.0000 C   0  0
   23.3263  -16.1890    0.0000 C   0  0
   23.3263  -14.7866    0.0000 C   0  0
   24.5407  -14.0854    0.0000 C   0  0
   25.7553  -14.7866    0.0000 C   0  0
   25.7548  -20.3934    0.0000 O   0  0
   20.9053  -20.3970    0.0000 O   0  0
   19.6941  -16.4009    0.0000 C   0  0
   18.4796  -15.6997    0.0000 C   0  0
   20.9087  -15.6997    0.0000 C   0  0
   18.4846  -20.3941    0.0000 C   0  0
   17.2734  -21.0953    0.0000 C   0  0
   16.0605  -20.3970    0.0000 C   0  0
   16.0588  -18.9974    0.0000 N   0  0
   17.2700  -18.2962    0.0000 C   0  0
   17.2685  -16.8938    0.0000 O   0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  8  1  0
 12 13  1  0
 21 26  1  0
 25 27  1  0
 13 14  1  0
 11 28  2  0
  5  7  1  0
 13 29  1  6
 14 15  1  0
 29 30  1  0
  1  2  2  0
 15 16  1  0
  2  3  1  0
 16 17  1  0
  8  9  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 14 36  1  1
 16  7  1  6
 17 18  1  0
  3  4  2  0
 18 37  2  0
 18 19  1  0
 19 38  1  1
  9 10  1  0
 38 39  1  0
 19 20  1  0
 38 40  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 20  1  0
  8 21  2  0
 45 46  2  0
M  END
> <Source_Id>
C12871
DB01601

> <Synonyms>
Lopinavir
Lopinavir

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Lopinavir

> <Canonical_Smiles>
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4

> <MMDid>
9394

> <Molecular_Formula>
C37H48N4O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.362471

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   33.2480  -17.5331    0.0000 C   0  0
   33.2480  -16.1284    0.0000 C   0  0
   32.0286  -15.4261    0.0000 C   0  0
   30.8163  -16.1284    0.0000 C   0  0
   30.8163  -17.5331    0.0000 C   0  0
   32.0286  -18.2355    0.0000 C   0  0
   29.6086  -18.2283    0.0000 C   0  0
   28.3955  -17.5260    0.0000 C   0  0
   27.1823  -18.2212    0.0000 C   0  0
   25.9692  -17.5188    0.0000 C   0  0
   29.6069  -19.6331    0.0000 O   0  0
   24.7577  -15.4146    0.0000 C   0  0
   23.5429  -16.1141    0.0000 C   0  0
   23.5412  -17.5159    0.0000 C   0  0
   24.7543  -18.2183    0.0000 C   0  0
   29.5994  -15.4270    0.0000 O   0  0
   29.5982  -14.0223    0.0000 C   0  0
   28.3814  -13.3207    0.0000 C   0  0
   25.9503  -16.1320    0.0000 C   0  0
   28.3803  -11.9152    0.0000 N   0  0
   27.1728  -11.2193    0.0000 C   0  0
   29.6010  -11.2092    0.0000 C   0  0
   25.9804  -11.9090    0.0000 C   0  0
   30.8031  -11.9022    0.0000 C   0  0
   36.7597  -17.0790    0.0000 Cl  0  0
  5  6  2  0
  6  1  1  0
 10 19  2  0
 19 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
  4 16  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  1  2  2  0
  8  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
  7 11  2  0
  4  5  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C12886
D01440

> <Synonyms>
Dialicor
 Etafenone hydrochloride
Etafenone hydrochloride (JAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dialicor

> <Canonical_Smiles>
Cl.CCN(CC)CCOc1ccccc1C(=O)CCc2ccccc2

> <MMDid>
9395

> <Molecular_Formula>
C21H28ClNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.18085671

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   22.3789  -17.5209    0.0000 C   0  0  1  0  0  0
   21.1942  -18.2036    0.0000 C   0  0  1  0  0  0
   22.3789  -16.1552    0.0000 C   0  0  1  0  0  0
   24.7483  -17.5209    0.0000 C   0  0
   20.0095  -17.5209    0.0000 C   0  0  1  0  0  0
   21.1825  -19.5751    0.0000 C   0  0
   23.5695  -15.4666    0.0000 C   0  0  2  0  0  0
   21.1942  -15.4666    0.0000 C   0  0
   22.3731  -14.7837    0.0000 C   0  0
   24.7483  -16.1552    0.0000 C   0  0
   18.8191  -18.2036    0.0000 C   0  0  2  0  0  0
   20.0095  -16.1552    0.0000 C   0  0  2  0  0  0
   20.0095  -20.2578    0.0000 C   0  0
   23.5753  -14.1010    0.0000 C   0  0
   24.9118  -15.0931    0.0000 O   0  0
   18.8191  -19.5751    0.0000 C   0  0
   17.6401  -17.5209    0.0000 C   0  0
   18.8074  -16.8380    0.0000 C   0  0
   18.8191  -15.4666    0.0000 O   0  0
   24.7542  -13.4181    0.0000 C   0  0
   22.3848  -13.4181    0.0000 O   0  0
   17.6401  -20.2578    0.0000 C   0  0
   16.4497  -18.2036    0.0000 C   0  0
   25.9447  -14.1067    0.0000 O   0  0
   16.4497  -19.5751    0.0000 C   0  0
   15.2650  -20.2578    0.0000 O   0  0
   27.1454  -13.4076    0.0000 C   0  0
   28.3513  -14.0988    0.0000 C   0  0
   29.5571  -13.4007    0.0000 C   0  0
   30.7630  -14.0917    0.0000 C   0  0
   27.1407  -12.0114    0.0000 O   0  0
   30.7674  -15.4879    0.0000 O   0  0
   31.9699  -13.3897    0.0000 O   0  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  7 14  1  1
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  1
 14 20  1  0
 14 21  2  0
 16 22  2  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 25 26  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
 24 27  1  0
  1  2  1  0
 27 28  1  0
  1  3  1  0
 28 29  1  0
  1  4  1  1
 29 30  1  0
  2  5  1  0
 27 31  2  0
  2  6  1  6
 30 32  2  0
  3  7  1  0
 30 33  1  0
M  END
> <Source_Id>
C12888
LMST02030126

> <Synonyms>
Hydrocortisone succinate
 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)
 Cortisol succinate
LMST02030126

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydrocortisone succinate

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
9396

> <Molecular_Formula>
C25H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.22537

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   -3.5667  -38.2375    0.0000 N   0  0
   -2.8542  -37.8250    0.0000 C   0  0
   -2.1417  -38.2333    0.0000 C   0  0
   -1.4292  -37.8208    0.0000 C   0  0
   -0.7167  -38.2292    0.0000 C   0  0
   -0.0042  -37.8167    0.0000 C   0  0
    0.7083  -38.2250    0.0000 C   0  0
    1.4208  -37.8125    0.0000 C   0  0
    2.1333  -38.2208    0.0000 C   0  0
    2.8458  -37.8083    0.0000 C   0  0
    3.5583  -38.2167    0.0000 C   0  0
   -2.8560  -37.0000    0.0000 O   0  0
   -4.2816  -37.8259    0.0000 O   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
  2 12  2  0
  1  2  1  0
  1 13  1  0
M  END
> <Source_Id>
C12889

> <Synonyms>
n-Decanohydroxamic acid
 Decanohydroxamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
n-Decanohydroxamic acid

> <Canonical_Smiles>
CCCCCCCCCC(=O)NO

> <MMDid>
9397

> <Molecular_Formula>
C10H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.157229

$$$$

  SciTegic01210910582D

 62 65  0  0  1  0            999 V2000
   26.0065  -22.9878    0.0000 C   0  0  2  0  0  0
   27.1221  -23.6404    0.0000 C   0  0  1  0  0  0
   24.8954  -23.6404    0.0000 O   0  0
   26.0065  -21.7061    0.0000 C   0  0  2  0  0  0
   28.2500  -22.9878    0.0000 C   0  0  2  0  0  0
   27.1221  -24.9290    0.0000 N   0  0
   23.7855  -24.2818    0.0000 C   0  0  1  0  0  0
   27.1221  -21.0647    0.0000 O   0  0
   24.9012  -21.0647    0.0000 C   0  0
   28.2500  -21.7061    0.0000 C   0  0  1  0  0  0
   29.3668  -23.6404    0.0000 O   0  0
   28.2386  -25.5692    0.0000 C   0  0
   26.0122  -25.5692    0.0000 C   0  0
   23.7855  -25.5634    0.0000 C   0  0
   22.6575  -23.6404    0.0000 O   0  0
   30.4999  -19.0840    0.0000 O   0  0
   22.6575  -26.2161    0.0000 C   0  0  1  0  0  0
   21.5418  -24.2818    0.0000 C   0  0  2  0  0  0
   27.0598  -15.3977    0.0000 C   0  0  1  0  0  0
   21.5418  -25.5634    0.0000 C   0  0  2  0  0  0
   21.7876  -27.4466    0.0000 C   0  0
   23.5626  -27.6070    0.0000 O   0  0
   20.4366  -23.6404    0.0000 C   0  0
   27.1242  -14.0752    0.0000 C   0  0  2  0  0  0
   25.9672  -16.0676    0.0000 C   0  0  2  0  0  0
   20.4366  -26.2161    0.0000 O   0  0
   25.9034  -13.4282    0.0000 C   0  0
   28.1583  -13.4224    0.0000 C   0  0
   25.9962  -17.4588    0.0000 C   0  0  1  0  0  0
   25.0082  -15.5718    0.0000 O   0  0
   25.9034  -12.1295    0.0000 C   0  0  2  0  0  0
   29.2807  -14.0582    0.0000 C   0  0
   24.7754  -18.0542    0.0000 C   0  0
   24.7696  -11.4881    0.0000 C   0  0  2  0  0  0
   27.0133  -11.4825    0.0000 C   0  0
   30.3906  -13.4054    0.0000 O   0  0
   23.6073  -17.4072    0.0000 C   0  0
   23.6597  -12.1295    0.0000 C   0  0
   24.7696  -10.2073    0.0000 O   0  0
   22.4407  -18.0486    0.0000 O   0  0
   23.6073  -16.1188    0.0000 O   0  0
   23.6597  -13.4282    0.0000 C   0  0
   21.2900  -17.3491    0.0000 C   0  0  1  0  0  0
   22.5203  -14.0752    0.0000 C   0  0
   21.2730  -15.9867    0.0000 C   0  0
   20.2028  -18.0143    0.0000 C   0  0
   22.5499  -15.3806    0.0000 C   0  0
   24.9978  -14.2894    0.0000 C   0  0
   27.0975  -18.1338    0.0000 O   0  0
   27.0987  -19.3538    0.0000 C   0  0
   28.2770  -20.0327    0.0000 O   0  0
   25.9682  -20.0347    0.0000 C   0  0
   23.6604   -9.5669    0.0000 C   0  0  2  0  0  0
   23.6644   -8.2912    0.0000 O   0  0
   22.5551   -7.6507    0.0000 C   0  0  2  0  0  0
   21.4459   -8.2912    0.0000 C   0  0  2  0  0  0
   21.4459   -9.5720    0.0000 C   0  0
   22.5551  -10.2124    0.0000 C   0  0
   22.5551   -6.3699    0.0000 C   0  0
   20.3367   -7.6507    0.0000 N   0  0
   20.3367   -6.3699    0.0000 C   0  0
   19.2274   -8.2912    0.0000 C   0  0
 19 25  1  0
 20 26  1  1
 24 27  1  0
 24 28  1  6
 25 29  1  0
 25 30  1  6
 27 31  1  0
 28 32  1  0
 29 33  1  0
 31 34  1  0
 31 35  1  6
 32 36  2  0
 33 37  1  0
 34 38  1  0
 34 39  1  6
 37 40  1  0
 37 41  2  0
 38 42  2  0
 40 43  1  0
 42 44  1  0
 43 45  1  0
 43 46  1  6
 44 47  2  0
  8 10  1  0
 18 20  1  0
 45 47  1  0
 30 48  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
 29 49  1  6
  6 13  1  0
 49 50  1  0
  7 14  1  0
 50 51  2  0
  7 15  1  0
 50 52  1  0
 53 39  1  1
 10 16  1  1
 14 17  1  0
 15 18  1  0
 19 16  1  6
 17 20  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 17 21  1  6
 55 59  1  6
 17 22  1  1
 56 60  1  6
 18 23  1  6
 60 61  1  0
 19 24  1  0
 60 62  1  0
M  END
> <Source_Id>
C12891
LMPK05000002

> <Synonyms>
Acetylspiramycin
 Spiramycin II
LMPK05000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Acetylspiramycin

> <Canonical_Smiles>
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(=O)C

> <MMDid>
9398

> <Molecular_Formula>
C45H76N2O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.524573

$$$$

  SciTegic01210910582D

  5  3  0  0  0  0            999 V2000
   29.6167  -22.2624    0.0000 C   0  0
   29.6097  -20.8624    0.0000 O   0  0
   28.4079  -22.9685    0.0000 O   0  5
   30.8327  -22.9562    0.0000 O   0  5
   25.3432  -21.5991    0.0000 Mg  0  2
  1  3  1  0
  1  4  1  0
  1  2  2  0
M  CHG  3   3  -1   4  -1   5   2
M  END
> <Source_Id>
C12893

> <Synonyms>
Magnesium carbonate
 Magnesium carbonate anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Magnesium carbonate

> <Canonical_Smiles>
[Mg+2].[O-]C(=O)[O-]

> <MMDid>
9399

> <Molecular_Formula>
CMgO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.889213

$$$$

  SciTegic01210910582D

 41 44  0  0  0  0            999 V2000
   33.4135  -17.9148    0.0000 C   0  0
   31.7163  -17.9205    0.0000 C   0  0
   34.0876  -19.0888    0.0000 C   0  0
   31.0478  -19.1003    0.0000 C   0  0
   33.4192  -20.2570    0.0000 O   0  0
   29.6877  -19.1003    0.0000 O   0  0
   31.7277  -20.2687    0.0000 O   0  0
   35.4690  -19.0875    0.0000 O   0  0
   21.9832  -20.6404    0.0000 C   0  0
   21.1488  -19.5278    0.0000 C   0  0
   21.4964  -18.2066    0.0000 C   0  0
   22.7481  -17.5808    0.0000 N   0  0
   23.3740  -20.6404    0.0000 C   0  0
   23.9303  -18.2066    0.0000 C   0  0
   24.2084  -19.5973    0.0000 C   0  0
   20.4535  -17.2331    0.0000 C   0  0
   19.1322  -17.5808    0.0000 C   0  0
   18.7845  -18.9715    0.0000 C   0  0
   19.8276  -19.9450    0.0000 C   0  0
   25.5296  -20.0145    0.0000 C   0  0
   26.5727  -19.1105    0.0000 C   0  0
   26.2945  -17.7199    0.0000 C   0  0
   24.9733  -17.3026    0.0000 C   0  0
   22.7481  -16.1900    0.0000 C   0  0
   23.9303  -15.4947    0.0000 C   0  0
   25.1375  -16.1852    0.0000 C   0  0
   26.3181  -15.4969    0.0000 N   0  0
   27.5065  -16.1766    0.0000 C   0  0
   28.7081  -15.4764    0.0000 C   0  0
   28.7025  -14.0857    0.0000 C   0  0
   27.5140  -13.4060    0.0000 C   0  0
   26.3125  -14.1062    0.0000 C   0  0
   29.9150  -13.3788    0.0000 N   0  0
   31.1315  -14.0741    0.0000 C   0  0
   32.3330  -13.3734    0.0000 C   0  0
   32.3268  -11.9827    0.0000 C   0  0
   31.1102  -11.2874    0.0000 C   0  0
   29.9088  -11.9880    0.0000 C   0  0
   29.8945  -15.3473    0.0000 C   0  0
   29.8716  -16.7459    0.0000 O   0  0
   31.2013  -14.8382    0.0000 N   0  0
  4  6  1  0
  4  7  2  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  8  2  0
 11 12  1  0
  9 13  1  0
 12 14  1  0
 10 11  1  0
 13 15  1  0
  9 10  1  0
 14 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 10 19  2  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 23  2  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 30 39  1  0
 39 40  2  0
 39 41  1  0
M  END
> <Source_Id>
C12896

> <Synonyms>
Carpipramine maleate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carpipramine maleate

> <Canonical_Smiles>
NC(=O)C1(CCN(CCCN2c3ccccc3CCc4ccccc24)CC1)N5CCCCC5.OC(=O)\C=C/C(=O)O

> <MMDid>
9400

> <Molecular_Formula>
C32H42N4O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.315521

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   28.1231  -21.0156    0.0000 O   0  0
   18.0065  -20.9524    0.0000 C   0  0
   18.4429  -19.6202    0.0000 N   0  0
   17.3057  -18.7931    0.0000 C   0  0
   16.1686  -19.6202    0.0000 C   0  0
   16.6048  -20.9524    0.0000 C   0  0
   19.6492  -18.9134    0.0000 C   0  0
   20.8599  -19.6144    0.0000 C   0  0
   22.0706  -18.9134    0.0000 C   0  0
   23.2814  -19.6144    0.0000 C   0  0
   24.4921  -18.9134    0.0000 C   0  0
   25.7027  -19.6144    0.0000 C   0  0
   26.9135  -18.9134    0.0000 C   0  0
   28.1241  -19.6144    0.0000 C   0  0  1  0  0  0
   29.3348  -18.9134    0.0000 C   0  0
   30.5455  -19.6144    0.0000 C   0  0
   31.7561  -18.9134    0.0000 C   0  0
   19.6456  -17.5116    0.0000 O   0  0
   25.7027  -21.0162    0.0000 C   0  0
   17.3057  -17.3913    0.0000 O   0  0
   32.9590  -19.6058    0.0000 C   0  0
 10 11  2  0
  6  2  1  0
 11 12  1  0
 12 13  2  0
  3  7  1  0
 13 14  1  0
  2  3  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  3  4  1  0
 16 17  1  0
  8  9  2  0
  7 18  2  0
  4  5  1  0
 12 19  1  0
  9 10  1  0
  5  6  1  0
  4 20  2  0
 14  1  1  1
 17 21  1  0
M  END
> <Source_Id>
C12905

> <Synonyms>
Variotin
 Pecilocin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Variotin

> <Canonical_Smiles>
CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O

> <MMDid>
9401

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   32.8090  -18.1848    0.0000 C   0  0  2  0  0  0
   33.2362  -19.6301    0.0000 C   0  0
   34.6221  -19.5794    0.0000 C   0  0
   35.0683  -18.2672    0.0000 N   0  0
   33.9585  -17.4371    0.0000 C   0  0  2  0  0  0
   29.1605  -17.4989    0.0000 C   0  0
   29.1605  -16.0935    0.0000 C   0  0
   27.9592  -18.1926    0.0000 C   0  0
   30.3792  -18.1926    0.0000 C   0  0
   27.9592  -15.3880    0.0000 C   0  0
   30.3792  -15.3880    0.0000 O   0  0
   26.7406  -17.4989    0.0000 C   0  0
   31.5918  -17.4929    0.0000 N   0  0
   30.3792  -19.5978    0.0000 O   0  0
   26.7406  -16.0935    0.0000 C   0  0
   25.5279  -18.1926    0.0000 Cl  0  0
   25.5279  -15.3880    0.0000 N   0  0
   24.3175  -16.0816    0.0000 C   0  0
   36.2465  -17.5959    0.0000 C   0  0
   37.4614  -18.2821    0.0000 C   0  0
   37.4715  -19.6740    0.0000 C   0  0
   38.6859  -20.3602    0.0000 C   0  0
   39.8875  -19.6513    0.0000 C   0  0
   39.8742  -18.2563    0.0000 C   0  0
   38.6596  -17.5701    0.0000 C   0  0
   30.3806  -13.9649    0.0000 C   0  0
   34.0052  -16.0224    0.0000 C   0  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 12 16  1  0
  1 13  1  1
 15 17  1  0
 12 15  2  0
  6  7  1  0
  6  8  2  0
 17 18  1  0
  6  9  1  0
  2  3  1  0
  4 19  1  0
  3  4  1  0
 19 20  1  0
  4  5  1  0
  5  1  1  0
  1  2  1  0
  7 10  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  7 11  1  0
 11 26  1  0
  5 27  1  1
M  END
> <Source_Id>
C12915

> <Synonyms>
Nemonapride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nemonapride

> <Canonical_Smiles>
CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C

> <MMDid>
9402

> <Molecular_Formula>
C21H26ClN3O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.17135471

$$$$

  SciTegic01210910582D

 30 32  0  0  1  0            999 V2000
   26.2789  -17.4447    0.0000 C   0  0  2  0  0  0
   26.2497  -16.0776    0.0000 C   0  0  1  0  0  0
   25.1036  -18.1311    0.0000 C   0  0
   28.6465  -17.3981    0.0000 C   0  0
   27.4249  -15.3736    0.0000 C   0  0  2  0  0  0
   25.0804  -15.4028    0.0000 C   0  0
   26.2380  -14.7046    0.0000 C   0  0
   23.8410  -17.4622    0.0000 C   0  0
   25.1095  -19.5041    0.0000 C   0  0
   28.6175  -16.0310    0.0000 C   0  0
   27.4307  -14.0065    0.0000 C   0  0  1  0  0  0
   23.8994  -16.0950    0.0000 C   0  0
   23.9227  -20.1906    0.0000 C   0  0
   28.6116  -13.3141    0.0000 C   0  0
   26.2323  -13.3141    0.0000 C   0  0
   22.7360  -19.5157    0.0000 C   0  0
   29.8042  -14.0065    0.0000 C   0  0
   22.7301  -18.1428    0.0000 C   0  0
   21.5491  -20.1965    0.0000 C   0  0
   30.9852  -13.3141    0.0000 C   0  0  1  0  0  0
   21.5491  -17.4563    0.0000 C   0  0  2  0  0  0
   20.3624  -19.5157    0.0000 C   0  0  2  0  0  0
   32.1721  -14.0065    0.0000 C   0  0
   30.9736  -11.9471    0.0000 O   0  0
   20.3624  -18.1428    0.0000 C   0  0
   21.5375  -16.0833    0.0000 O   0  0
   19.1755  -20.1965    0.0000 O   0  0
   21.5393  -21.5823    0.0000 C   0  0
   32.1658  -15.3984    0.0000 C   0  0
   33.3807  -13.3160    0.0000 C   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  6
 13 16  2  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  6
 21 25  1  0
 21 26  1  6
 22 27  1  1
  5 10  1  1
  8 12  1  0
 22 25  1  0
 19 28  2  0
  1  2  1  0
 23 29  1  0
  1  3  1  0
 23 30  1  0
M  END
> <Source_Id>
C12919

> <Synonyms>
1-alpha,24(R)-Dihydroxyvitamin D3
 Tacalcitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-alpha,24(R)-Dihydroxyvitamin D3

> <Canonical_Smiles>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
9403

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 87 90  0  0  1  0            999 V2000
   41.5480  -15.8906    0.0000 N   0  3
   40.3327  -16.5796    0.0000 O   0  0
   41.6121  -14.4811    0.0000 O   0  0
   42.7505  -16.5854    0.0000 O   0  5
   20.2713  -16.7748    0.0000 C   0  0
   20.2713  -18.2161    0.0000 C   0  0
   21.4801  -18.9135    0.0000 C   0  0
   21.4801  -16.0774    0.0000 C   0  0
   22.6890  -16.7748    0.0000 C   0  0
   22.6890  -18.2161    0.0000 C   0  0
   23.8978  -18.9135    0.0000 C   0  0
   23.8978  -16.0774    0.0000 C   0  0  1  0  0  0
   25.1067  -16.8213    0.0000 C   0  0  2  0  0  0
   25.1067  -18.2161    0.0000 C   0  0
   26.3156  -18.9135    0.0000 C   0  0
   26.3620  -16.1239    0.0000 C   0  0
   27.5244  -16.8213    0.0000 C   0  0  2  0  0  0
   27.5244  -18.2161    0.0000 C   0  0  1  0  0  0
   28.7333  -18.9135    0.0000 C   0  0
   29.9421  -18.2626    0.0000 C   0  0
   29.9421  -16.8678    0.0000 C   0  0
   28.7797  -16.1239    0.0000 C   0  0  1  0  0  0
   31.1510  -18.9601    0.0000 C   0  0
   32.3599  -18.2626    0.0000 N   0  0
   33.5687  -18.9601    0.0000 C   0  0
   34.7775  -18.2626    0.0000 N   0  0
   36.1241  -18.7012    0.0000 C   0  0
   36.9572  -17.5980    0.0000 C   0  0
   36.1486  -16.4113    0.0000 C   0  0
   34.7891  -16.8621    0.0000 C   0  0
   28.7797  -14.7290    0.0000 N   0  0
   29.9886  -14.0782    0.0000 C   0  0
   27.5709  -14.0316    0.0000 C   0  0
   24.4558  -14.5889    0.0000 C   0  0
   23.2005  -14.5889    0.0000 O   0  0
   21.4801  -20.3084    0.0000 O   0  0
   23.8978  -20.3084    0.0000 O   0  0
   26.3156  -20.3084    0.0000 O   0  0
   28.7333  -20.3549    0.0000 O   0  0
   31.1510  -20.3549    0.0000 O   0  0
   31.1975  -16.1704    0.0000 O   0  0
   27.5244  -19.6109    0.0000 O   0  0
   42.2100  -19.8100    0.0000 O   0  0
   41.5480  -15.8906    0.0000 N   0  3
   40.3327  -16.5796    0.0000 O   0  0
   41.6121  -14.4811    0.0000 O   0  0
   42.7505  -16.5854    0.0000 O   0  5
   20.2713  -16.7748    0.0000 C   0  0
   21.4801  -16.0774    0.0000 C   0  0
   22.6890  -16.7748    0.0000 C   0  0
   22.6890  -18.2161    0.0000 C   0  0
   23.8978  -18.9135    0.0000 C   0  0
   25.1067  -18.2161    0.0000 C   0  0
   25.1067  -16.8213    0.0000 C   0  0  2  0  0  0
   26.3620  -16.1239    0.0000 C   0  0
   27.5244  -16.8213    0.0000 C   0  0  2  0  0  0
   27.5244  -18.2161    0.0000 C   0  0  2  0  0  0
   26.3156  -18.9135    0.0000 C   0  0
   26.3156  -20.3084    0.0000 O   0  0
   28.7333  -18.9135    0.0000 C   0  0
   28.7333  -20.3549    0.0000 O   0  0
   29.9421  -18.2626    0.0000 C   0  0
   29.9421  -16.8678    0.0000 C   0  0
   31.1975  -16.1704    0.0000 O   0  0
   28.7797  -16.1239    0.0000 C   0  0  1  0  0  0
   28.7797  -14.7290    0.0000 N   0  0
   29.9886  -14.0782    0.0000 C   0  0
   27.5709  -14.0316    0.0000 C   0  0
   31.1510  -18.9601    0.0000 C   0  0
   31.1510  -20.3549    0.0000 O   0  0
   32.3599  -18.2626    0.0000 N   0  0
   33.5687  -18.9601    0.0000 C   0  0
   34.7775  -18.2626    0.0000 N   0  0
   36.1241  -18.7012    0.0000 C   0  0
   36.9572  -17.5980    0.0000 C   0  0
   36.1486  -16.4113    0.0000 C   0  0
   34.7891  -16.8621    0.0000 C   0  0
   27.5244  -19.6109    0.0000 O   0  0
   23.8978  -16.0774    0.0000 C   0  0  1  0  0  0
   24.4558  -14.5889    0.0000 C   0  0
   23.2005  -14.5889    0.0000 O   0  0
   23.8978  -20.3084    0.0000 O   0  0
   21.4801  -18.9135    0.0000 C   0  0
   20.2713  -18.2161    0.0000 C   0  0
   21.4801  -20.3084    0.0000 O   0  0
   42.2100  -19.8100    0.0000 O   0  0
   42.2100  -19.8100    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
 44 45  1  0
 44 46  2  0
 44 47  1  0
  9  8  2  0
 25 26  1  0
  8  5  1  0
 13 14  1  0
 14 15  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 15 18  1  0
 22 31  1  6
 17 16  1  1
 31 32  1  0
 13 16  1  1
 31 33  1  0
  5  6  2  0
  6  7  1  0
 12 34  1  6
  9 10  1  0
 12 35  1  1
 10 11  1  0
  7 36  1  0
 11 14  1  0
 11 37  2  0
 17 18  1  0
 15 38  1  0
 18 19  1  0
 19 39  2  0
 19 20  1  0
 23 40  2  0
 20 21  2  0
 21 41  1  0
 21 22  1  0
 18 42  1  6
 22 17  1  0
 13 12  1  0
 20 23  1  0
 12  9  1  0
 23 24  1  0
  7 10  2  0
 24 25  1  0
 50 49  2  0
 72 73  1  0
 49 48  1  0
 54 53  1  0
 53 58  2  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 73  1  0
 58 57  1  0
 65 66  1  6
 56 55  1  1
 66 67  1  0
 54 55  1  1
 66 68  1  0
 48 84  2  0
 84 83  1  0
 79 80  1  6
 50 51  1  0
 79 81  1  1
 51 52  1  0
 83 85  1  0
 52 53  1  0
 52 82  2  0
 56 57  1  0
 58 59  1  0
 57 60  1  0
 60 61  2  0
 60 62  1  0
 69 70  2  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 57 78  1  6
 65 56  1  0
 54 79  1  0
 62 69  1  0
 79 50  1  0
 69 71  1  0
 83 51  2  0
 71 72  1  0
M  CHG  4   1   1   4  -1  44   1  47  -1
M  STY  2   1 MUL   2 MUL
M  SLB  2   1   1   2   3
M  SCN  2   1 HT    2 HT 
M  SAL   1  8   1   2   3   4  44  45  46  47
M  SPA   1  4   1   2   3   4
M  SMT   1 2
M  SDI   1  4   38.6400  -17.2900   38.6400  -13.6500
M  SDI   1  4   43.8900  -13.6500   43.8900  -17.2900
M  SAL   2  3  43  86  87
M  SPA   2  1  43
M  SMT   2 3
M  SDI   2  4   39.6900  -20.7900   39.6900  -18.7600
M  SDI   2  4   42.9800  -18.7600   42.9800  -20.7900
M  END
> <Source_Id>
C12933

> <Synonyms>
Rolitetracycline nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rolitetracycline nitrate

> <Canonical_Smiles>
O.O.O.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O.CN(C)[C@H]6[C@@H]7C[C@H]8C(=C(O)[C@]7(O)C(=O)C(=C6O)C(=O)NCN9CCCC9)C(=O)c%10c(O)cccc%10[C@@]8(C)O.O[
N+](=O)[O-].O[N+](=O)[O-]

> <MMDid>
9404

> <Molecular_Formula>
C54H74N8O25

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
8

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1234.476517

$$$$

  SciTegic01210910582D

 36 38  0  0  0  0            999 V2000
   21.3393  -18.9443    0.0000 C   0  0
   20.5074  -17.8352    0.0000 C   0  0
   20.8541  -16.5181    0.0000 C   0  0
   22.1018  -15.9635    0.0000 N   0  0
   22.7257  -18.9443    0.0000 C   0  0
   23.3496  -16.5874    0.0000 C   0  0
   23.6269  -17.9045    0.0000 C   0  0
   19.8142  -15.5476    0.0000 C   0  0
   18.4971  -15.9635    0.0000 C   0  0
   18.1505  -17.2806    0.0000 C   0  0
   19.1903  -18.2511    0.0000 C   0  0
   24.9440  -18.3204    0.0000 C   0  0
   25.9838  -17.4192    0.0000 C   0  0
   25.7065  -16.0328    0.0000 C   0  0
   24.3894  -15.6169    0.0000 C   0  0
   16.8334  -17.6965    0.0000 Cl  0  0
   22.1333  -14.5775    0.0000 C   0  0
   23.3251  -13.9247    0.0000 C   0  0
   24.5405  -14.6629    0.0000 C   0  0
   25.7536  -13.9982    0.0000 N   0  0
   26.9657  -14.7341    0.0000 C   0  0
   28.1814  -14.0676    0.0000 C   0  0
   28.2120  -12.6816    0.0000 C   0  0
   26.9998  -11.9456    0.0000 C   0  0
   25.7842  -12.6120    0.0000 C   0  0
   29.4100  -12.0250    0.0000 N   0  0
   30.5677  -12.7283    0.0000 C   0  0
   31.7836  -12.0620    0.0000 C   0  0
   31.8145  -10.6760    0.0000 C   0  0
   30.6568   -9.9727    0.0000 C   0  0
   29.3716  -10.6389    0.0000 C   0  0
   29.5389  -14.0269    0.0000 C   0  0
   30.7393  -13.3642    0.0000 N   0  0
   29.5122  -15.4089    0.0000 O   0  0
   29.9976  -17.4233    0.0000 Cl  0  0
   29.9976  -17.4233    0.0000 Cl  0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
 10 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  35  36
M  SPA   1  1  35
M  SMT   1 2
M  SDI   1  4   28.3500  -17.9900   28.3500  -16.6600
M  SDI   1  4   30.7300  -16.6600   30.7300  -17.9900
M  END
> <Source_Id>
C12937

> <Synonyms>
Clocapramine dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clocapramine dihydrochloride

> <Canonical_Smiles>
Cl.Cl.NC(=O)C1(CCN(CCCN2c3ccccc3CCc4cc(Cl)ccc24)CC1)N5CCCCC5

> <MMDid>
9405

> <Molecular_Formula>
C28H39Cl3N4O

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.21894413

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   15.3143  -14.4870    0.0000 O   0  0
   16.5256  -15.1811    0.0000 C   0  0
   17.7369  -14.4798    0.0000 C   0  0
   18.9481  -15.1739    0.0000 C   0  0
   20.1594  -14.4727    0.0000 C   0  0
   21.3707  -15.1670    0.0000 O   0  0
   22.5820  -14.4657    0.0000 C   0  0
   23.7932  -15.1598    0.0000 C   0  0
   25.0045  -14.4586    0.0000 C   0  0
   26.2158  -15.1527    0.0000 N   0  0
   27.4270  -14.4514    0.0000 C   0  0
   28.6383  -15.1457    0.0000 C   0  0
   16.5287  -16.5836    0.0000 O   0  0
   20.1564  -13.0701    0.0000 O   0  0
   22.5789  -13.0632    0.0000 C   0  0
   25.0014  -13.0560    0.0000 O   0  0
   28.6427  -16.5482    0.0000 C   0  0
   29.8596  -17.2456    0.0000 C   0  0
   29.8508  -14.4405    0.0000 C   0  0
   31.0675  -15.1379    0.0000 C   0  0
   32.2800  -14.4327    0.0000 C   0  0
   33.4968  -15.1301    0.0000 C   0  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  2 13  2  0
  6  7  1  0
  5 14  2  0
  3  4  1  0
  7 15  1  0
  7  8  1  0
  9 16  2  0
 12 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 12 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
M  END
> <Source_Id>
C12946

> <Synonyms>
Butoctamide hydrogen succinate
 Butoctamide semisuccinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butoctamide hydrogen succinate

> <Canonical_Smiles>
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O

> <MMDid>
9406

> <Molecular_Formula>
C16H29NO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.204574

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   14.3605  -44.4094    0.0000 C   0  0
   14.0536  -42.8335    0.0000 N   0  0
   14.8846  -44.7852    0.0000 C   0  0
   13.6363  -44.3783    0.0000 C   0  0
   14.0536  -43.6611    0.0000 C   0  0
   15.4949  -43.6645    0.0000 C   0  0
   13.1087  -44.7542    0.0000 C   0  0
   14.7743  -44.0783    0.0000 C   0  0
   13.3260  -44.0783    0.0000 C   0  0
   12.4708  -44.3852    0.0000 O   0  0
   11.8294  -44.7473    0.0000 C   0  0
   11.8329  -45.4680    0.0000 O   0  0
   14.4667  -45.4958    0.0000 C   0  0
   15.5958  -45.1958    0.0000 C   0  0
   11.1924  -44.3775    0.0000 C   0  0
   11.1942  -43.6409    0.0000 C   0  0
   10.5537  -44.7442    0.0000 C   0  0
   10.5500  -44.0042    0.0000 O   0  0
   11.7944  -43.2077    0.0000 C   0  0
   11.5684  -42.5066    0.0000 C   0  0
   10.8319  -42.5049    0.0000 C   0  0
   10.6026  -43.2048    0.0000 S   0  0
    9.8791  -44.4423    0.0000 S   0  0
    9.3849  -44.9885    0.0000 C   0  0
    9.7517  -45.6272    0.0000 C   0  0
   10.4726  -45.4758    0.0000 C   0  0
   14.0458  -42.0083    0.0000 C   0  0
   17.0583  -43.8375    0.0000 Cl  0  0
  3 13  1  0
  3 14  1  0
  1  2  1  0
 11 15  1  0
  1  3  1  0
 15 16  1  0
  1  4  1  0
 15 17  1  0
  2  5  1  0
 15 18  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
  6  8  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 17  2  0
  7  9  1  0
  2 27  1  0
M  END
> <Source_Id>
C12948

> <Synonyms>
Mazaticol hydrochloride
 KAO 264

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mazaticol hydrochloride

> <Canonical_Smiles>
Cl.CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c3cccs3)c4cccs4

> <MMDid>
9407

> <Molecular_Formula>
C21H28ClNO3S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.11991371

$$$$

  SciTegic01210910582D

 45 45  0  0  0  0            999 V2000
   28.5600  -14.3500    0.0000 N   0  0
   28.9800  -12.9500    0.0000 C   0  0
   30.1700  -12.3900    0.0000 C   0  0
   29.5400  -15.4000    0.0000 C   0  0
   31.4300  -12.8800    0.0000 C   0  0
   30.9400  -15.4000    0.0000 C   0  0
   31.7800  -14.3500    0.0000 N   0  0
   18.9000  -15.7500    0.0000 C   0  0
   18.9000  -14.3500    0.0000 C   0  0
   20.0900  -13.6500    0.0000 C   0  0
   21.2800  -14.3500    0.0000 C   0  0
   21.2800  -15.7500    0.0000 C   0  0
   20.0900  -16.4500    0.0000 C   0  0
   20.0900  -17.8500    0.0000 O   0  0
   18.9000  -18.5500    0.0000 C   0  0
   17.6400  -16.4500    0.0000 O   0  0
   16.4500  -15.7500    0.0000 C   0  0
   17.6400  -13.6500    0.0000 O   0  0
   17.6400  -12.2500    0.0000 C   0  0
   22.5400  -13.6500    0.0000 C   0  0
   23.7300  -14.3500    0.0000 O   0  0
   24.9200  -13.6500    0.0000 C   0  0
   26.1800  -14.3500    0.0000 C   0  0
   27.3700  -13.6500    0.0000 C   0  0
   22.5400  -12.2500    0.0000 O   0  0
   32.9700  -13.6500    0.0000 C   0  0
   34.1600  -14.3500    0.0000 C   0  0
   35.4200  -13.6500    0.0000 C   0  0
   36.6100  -14.3500    0.0000 O   0  0
   37.8000  -13.6500    0.0000 C   0  0
   38.9900  -14.2800    0.0000 C   0  0
   37.8000  -12.2500    0.0000 O   0  0
   38.9900  -15.7500    0.0000 C   0  0
   40.1800  -16.4500    0.0000 C   0  0
   41.4400  -15.7500    0.0000 C   0  0
   41.4400  -14.2800    0.0000 C   0  0
   40.1800  -13.5800    0.0000 C   0  0
   40.1800  -17.8500    0.0000 O   0  0
   41.4400  -18.5500    0.0000 C   0  0
   42.6300  -16.4500    0.0000 O   0  0
   43.8200  -15.7500    0.0000 C   0  0
   42.6300  -13.5800    0.0000 O   0  0
   42.6300  -12.2500    0.0000 C   0  0
   29.4000  -17.6400    0.0000 Cl  0  0
   29.4000  -17.6400    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  2  0
 24  1  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 31 37  1  0
 34 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 36 42  1  0
 42 43  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  44  45
M  SPA   1  1  44
M  SMT   1 2
M  SDI   1  4   27.7200  -18.4100   27.7200  -16.7300
M  SDI   1  4   30.2400  -16.7300   30.2400  -18.4100
M  END
> <Source_Id>
C12954

> <Synonyms>
Dilazep dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dilazep dihydrochloride

> <Canonical_Smiles>
Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2

> <MMDid>
9408

> <Molecular_Formula>
C31H46Cl2N2O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.25295342

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   16.6374  -13.5691    0.0000 N   0  0
   17.8476  -12.8725    0.0000 C   0  0
   19.0579  -13.5622    0.0000 C   0  0
   20.2679  -12.8656    0.0000 N   0  0
   19.0609  -14.9622    0.0000 O   0  0
   20.2661  -11.4654    0.0000 C   0  0
   21.4824  -13.5606    0.0000 C   0  0
   15.4380  -12.8743    0.0000 C   0  0
   16.6356  -14.9569    0.0000 C   0  0
   17.8602  -15.6663    0.0000 O   0  0
   15.4400  -11.4633    0.0000 C   0  0
   14.2308  -10.7629    0.0000 C   0  0
   13.0195  -11.4599    0.0000 C   0  0
   13.0175  -12.8709    0.0000 C   0  0
   14.2268  -13.5714    0.0000 C   0  0
   15.4101  -15.6622    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  9 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 15  1  0
  9 16  1  0
M  END
> <Source_Id>
C12958
D01508

> <Synonyms>
Phenylacetylglycine dimethylamide
 Ralgin
Phenylacetylglycine dimethylamide (JAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenylacetylglycine dimethylamide

> <Canonical_Smiles>
CN(C)C(=O)CN(C(=O)C)c1ccccc1

> <MMDid>
9409

> <Molecular_Formula>
C12H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.121178

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
   11.6200  -16.8000    0.0000 C   0  0
   11.6200  -18.2000    0.0000 C   0  0
   12.8100  -18.9000    0.0000 C   0  0
   12.8100  -16.1000    0.0000 C   0  0
   14.0000  -16.8000    0.0000 C   0  0
   14.0000  -18.2000    0.0000 C   0  0
   15.1900  -18.9000    0.0000 C   0  0
   15.2600  -16.1000    0.0000 N   0  0
   16.4500  -16.8000    0.0000 C   0  0
   16.4500  -18.2000    0.0000 C   0  0
   17.6400  -18.9000    0.0000 C   0  0
   18.8300  -18.2000    0.0000 C   0  0
   18.8300  -16.8000    0.0000 C   0  0
   14.0000  -19.6000    0.0000 C   0  0
   16.4500  -19.6000    0.0000 C   0  0
   15.2600  -14.7000    0.0000 C   0  0
   16.4500  -14.0000    0.0000 C   0  0
   17.6400  -14.7000    0.0000 C   0  0
   17.6400  -16.1000    0.0000 C   0  0
   18.9000  -14.0000    0.0000 N   0  0
   20.0900  -14.7000    0.0000 C   0  0
   18.9000  -12.6000    0.0000 C   0  0
   24.6400  -16.4500    0.0000 O   0  0
   25.9000  -15.7500    0.0000 C   0  0
   27.0900  -16.4500    0.0000 C   0  0  1  0  0  0
   28.2800  -15.7500    0.0000 C   0  0  2  0  0  0
   29.5400  -16.4500    0.0000 C   0  0
   30.7300  -15.7500    0.0000 O   0  0
   25.9000  -14.3500    0.0000 O   0  0
   27.0900  -17.8500    0.0000 O   0  0
   28.2800  -14.3500    0.0000 O   0  0
   29.5400  -17.8500    0.0000 O   0  0
 17 18  1  0
  9  8  1  0
  8  5  1  0
 18 20  1  0
  3  6  2  0
 20 21  1  0
  5  4  2  0
 20 22  1  0
  4  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 19  2  0
 19  9  1  0
  1  2  2  0
  7 14  1  0
  2  3  1  0
  7 15  1  0
  5  6  1  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  2  0
 25 30  1  1
 26 31  1  1
 27 32  2  0
M  END
> <Source_Id>
C12959

> <Synonyms>
Dimetacrine tartrate
 Dimetacrine bitartrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimetacrine tartrate

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2C(C)(C)c3ccccc13.O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
9410

> <Molecular_Formula>
C24H32N2O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.226038

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   24.3336  -18.0021    0.0000 C   0  0
   25.5460  -17.3021    0.0000 C   0  0
   26.7583  -18.0021    0.0000 C   0  0
   33.0145  -18.0040    0.0000 C   0  0
   33.0145  -19.4040    0.0000 C   0  0
   34.2299  -20.1040    0.0000 C   0  0
   35.4381  -19.4040    0.0000 C   0  0
   35.4381  -18.0040    0.0000 C   0  0
   34.2299  -17.3040    0.0000 C   0  0
   36.6511  -17.3050    0.0000 O   0  0
   37.8629  -18.0058    0.0000 C   0  0
   37.8565  -19.4038    0.0000 C   0  0
   39.0683  -20.1048    0.0000 C   0  0
   40.2813  -19.4057    0.0000 C   0  0
   40.2823  -18.0057    0.0000 C   0  0
   39.0703  -17.3048    0.0000 C   0  0
   31.8024  -17.3035    0.0000 C   0  0
   30.5897  -18.0028    0.0000 O   0  0
   29.3776  -17.3021    0.0000 C   0  0
   28.1648  -18.0016    0.0000 C   0  0
   29.3783  -15.9021    0.0000 O   0  0
   27.4622  -19.2173    0.0000 C   0  0
   24.3336  -19.4021    0.0000 C   0  0
   23.1211  -17.3021    0.0000 C   0  0
   26.7499  -20.4221    0.0000 C   0  0
   28.1499  -20.4221    0.0000 C   0  0
   31.8032  -15.9035    0.0000 C   0  0
   31.7914  -14.4970    0.0000 N   0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8  9  2  0
  4 17  1  0
  9  4  1  0
 17 18  1  0
  1  2  2  0
 18 19  1  0
  8 10  1  0
 19 20  1  0
 19 21  2  0
 10 11  1  0
 20  3  1  0
 20 22  1  0
 22  3  1  0
  2  3  1  0
  1 23  1  0
  4  5  2  0
  1 24  1  0
  5  6  1  0
 22 25  1  0
  6  7  2  0
 22 26  1  0
  7  8  1  0
 17 27  1  0
 11 12  2  0
 27 28  3  0
M  END
> <Source_Id>
C12962
D01511

> <Synonyms>
Cyphenothrin
d.d-T-Cyphenothrin (JAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cyphenothrin

> <Canonical_Smiles>
CC(=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C)C

> <MMDid>
9411

> <Molecular_Formula>
C24H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.183444

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
   15.9600  -16.4500    0.0000 C   0  0
   14.7000  -17.1500    0.0000 C   0  0
   15.9600  -14.9800    0.0000 C   0  0
   13.5100  -16.4500    0.0000 C   0  0
   15.4000  -18.3400    0.0000 C   0  0
   14.0000  -18.3400    0.0000 C   0  0
   14.7000  -14.2800    0.0000 C   0  0
   17.1500  -14.2800    0.0000 C   0  0
   13.5100  -14.9800    0.0000 C   0  0
   17.1500  -17.1500    0.0000 C   0  0
   18.3400  -16.4500    0.0000 C   0  0
   19.6000  -17.1500    0.0000 C   0  0
   20.7900  -16.4500    0.0000 C   0  0
   21.9800  -17.1500    0.0000 C   0  0
   23.1700  -16.4500    0.0000 C   0  0
   24.4300  -17.1500    0.0000 C   0  0
   25.6200  -16.4500    0.0000 C   0  0
   26.8100  -17.1500    0.0000 C   0  0
   28.0000  -16.4500    0.0000 O   0  0
   26.8100  -18.5500    0.0000 O   0  0
   29.2600  -17.1500    0.0000 C   0  0
   19.6000  -18.5500    0.0000 C   0  0
   24.4300  -18.5500    0.0000 C   0  0
   30.4500  -16.4500    0.0000 C   0  0
   30.4500  -19.2500    0.0000 C   0  0
   29.2600  -18.5500    0.0000 C   0  0
   31.6400  -18.5500    0.0000 C   0  0
   31.6400  -17.1500    0.0000 C   0  0
   32.9000  -16.4500    0.0000 C   0  0
   34.0900  -17.1500    0.0000 C   0  0
   34.0900  -18.5500    0.0000 C   0  0  2  0  0  0
   32.9000  -19.2500    0.0000 O   0  0
   28.0000  -19.2500    0.0000 C   0  0
   30.4500  -20.6500    0.0000 C   0  0
   30.4500  -15.0500    0.0000 C   0  0
   35.2800  -19.2500    0.0000 C   0  0
   36.4000  -18.5500    0.0000 C   0  0
   37.6600  -19.2500    0.0000 C   0  0
   38.8500  -18.5500    0.0000 C   0  0  1  0  0  0
   40.0400  -19.2500    0.0000 C   0  0
   41.3000  -18.5500    0.0000 C   0  0
   42.4900  -19.2500    0.0000 C   0  0
   43.6800  -18.5500    0.0000 C   0  0  1  0  0  0
   44.8700  -19.2500    0.0000 C   0  0
   46.1300  -18.5500    0.0000 C   0  0
   35.2800  -17.8500    0.0000 C   0  0
   38.8500  -17.1500    0.0000 C   0  0
   43.6800  -17.1500    0.0000 C   0  0
   47.3200  -19.2500    0.0000 C   0  0
   48.5100  -18.5500    0.0000 C   0  0
   49.7700  -19.2500    0.0000 C   0  0
   48.5100  -17.1500    0.0000 C   0  0
 27 25  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
  2  5  1  0
 13 14  1  0
  2  6  1  0
 14 15  2  0
  3  7  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 15 16  1  0
 26 33  1  0
  3  8  1  0
 25 34  1  0
 16 17  2  0
 24 35  1  0
  4  9  1  0
 31 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  1  0
 37 38  1  0
 18 19  1  0
 38 39  1  0
 39 40  1  0
 18 20  2  0
 40 41  1  0
  1 10  1  0
 41 42  1  0
 19 21  1  0
 42 43  1  0
  1  2  1  0
 43 44  1  0
 12 22  1  0
 44 45  1  0
 10 11  2  0
 31 46  1  6
 16 23  1  0
 39 47  1  6
  1  3  2  0
 43 48  1  6
 11 12  1  0
 45 49  1  0
  2  4  1  0
 49 50  1  0
 21 24  2  0
 50 51  1  0
 24 28  1  0
 50 52  1  0
M  END
> <Source_Id>
C12967

> <Synonyms>
Tocoretinate
 Tretinoin tocoferil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tocoretinate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1

> <MMDid>
9412

> <Molecular_Formula>
C49H76O3

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.579445

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   24.1661  -16.4497    0.0000 C   0  0
   24.1661  -17.8266    0.0000 C   0  0  2  0  0  0
   25.3615  -18.5151    0.0000 C   0  0
   25.3615  -15.7612    0.0000 C   0  0
   26.5498  -16.4497    0.0000 C   0  0  1  0  0  0
   26.5440  -17.8266    0.0000 C   0  0  1  0  0  0
   27.7335  -18.5203    0.0000 C   0  0
   28.9288  -17.8368    0.0000 C   0  0
   27.7452  -15.7664    0.0000 C   0  0  2  0  0  0
   28.9288  -16.4629    0.0000 C   0  0  2  0  0  0
   28.8813  -13.7162    0.0000 C   0  0
   27.6865  -14.3931    0.0000 C   0  0
   30.0652  -14.4125    0.0000 C   0  0  1  0  0  0
   30.1185  -15.7818    0.0000 C   0  0  1  0  0  0
   32.4900  -15.7405    0.0000 C   0  0
   31.3292  -13.7424    0.0000 C   0  0  2  0  0  0
   32.5040  -14.4427    0.0000 C   0  0
   32.5422  -11.7074    0.0000 C   0  0
   31.3482  -12.3746    0.0000 C   0  0  1  0  0  0
   33.7170  -12.4079    0.0000 C   0  0
   34.9105  -11.7464    0.0000 C   0  0
   36.0800  -12.4494    0.0000 C   0  0
   36.0506  -13.8065    0.0000 C   0  0
   37.2700  -11.7963    0.0000 C   0  0
   30.1656  -11.6697    0.0000 C   0  0
   26.5375  -15.0728    0.0000 C   0  0
   22.9740  -18.5158    0.0000 O   0  0
   30.0558  -13.0352    0.0000 C   0  0
 16 13  1  0
 14 15  1  1
  6  7  1  1
  7  8  1  0
 10  8  1  6
  9  5  1  0
 16 17  1  1
 20 18  1  0
 18 19  1  0
 19 16  1  0
  5  4  1  0
  4  1  1  0
 22 21  1  0
 21 20  1  0
  1  2  1  0
  9 10  1  0
 22 23  1  0
 24 22  1  0
 10 14  1  0
 19 25  1  6
 13 11  1  0
 11 12  1  0
  9 12  1  1
  2  3  1  0
  3  6  1  0
  5 26  1  1
  5  6  1  0
 13 14  1  0
  2 27  1  6
 15 17  1  0
 13 28  1  1
M  END
> <Source_Id>
C12978
HMDB01569
LMST01010098

> <Synonyms>
Epidihydrocholesterin
 Epicholestanol
Epi-coprostanol
LMST01010098

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Epidihydrocholesterin

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
9413

> <Molecular_Formula>
C27H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.370515

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   29.0258  -14.8850    0.0000 C   0  0  2  0  0  0
   29.0258  -16.2835    0.0000 N   0  0
   30.2370  -16.9826    0.0000 C   0  0
   31.4481  -16.2835    0.0000 C   0  0
   31.4481  -14.8850    0.0000 C   0  0
   30.2370  -14.1858    0.0000 S   0  0
   27.6273  -14.8850    0.0000 C   0  0  1  0  0  0
   27.6273  -16.2835    0.0000 C   0  0
   26.4164  -14.1858    0.0000 N   0  0
   25.2050  -14.8850    0.0000 C   0  0
   25.2050  -16.2835    0.0000 O   0  0
   26.4164  -16.9826    0.0000 O   0  0
   23.9940  -14.1858    0.0000 C   0  0  1  0  0  0
   32.6779  -16.9937    0.0000 O   0  0
   30.2370  -18.3808    0.0000 C   0  0
   29.0090  -19.0900    0.0000 O   0  0
   31.4311  -19.0705    0.0000 O   0  0
   22.7633  -14.8966    0.0000 C   0  0
   21.5536  -14.1982    0.0000 C   0  0
   20.3440  -14.8966    0.0000 C   0  0
   20.3440  -16.2932    0.0000 C   0  0
   21.5536  -16.9918    0.0000 C   0  0
   22.7633  -16.2932    0.0000 C   0  0
   23.9940  -12.7826    0.0000 N   0  0
   33.8916  -16.2931    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 18 23  2  0
 13 24  1  1
 14 25  1  0
M  END
> <Source_Id>
C12979

> <Synonyms>
Cefroxadine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefroxadine

> <Canonical_Smiles>
COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O

> <MMDid>
9414

> <Molecular_Formula>
C16H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.104543

$$$$

  SciTegic01210910582D

 39 41  0  0  1  0            999 V2000
   17.7244  -30.3909    0.0000 C   0  0
   17.7244  -28.9901    0.0000 C   0  0
   18.9851  -28.2896    0.0000 C   0  0
   18.9851  -31.0913    0.0000 C   0  0
   20.1758  -30.3909    0.0000 C   0  0
   20.1758  -28.9901    0.0000 C   0  0
   21.3665  -28.2896    0.0000 C   0  0
   22.6273  -28.9901    0.0000 C   0  0
   22.6273  -30.3909    0.0000 C   0  0  2  0  0  0
   21.3665  -31.0913    0.0000 O   0  0
   18.9851  -32.4921    0.0000 C   0  0
   18.9851  -26.8888    0.0000 C   0  0
   16.5337  -28.2896    0.0000 O   0  0
   15.3430  -28.9901    0.0000 C   0  0
   14.0122  -28.2896    0.0000 C   0  0
   23.8180  -31.0913    0.0000 C   0  0
   25.0087  -30.3909    0.0000 C   0  0
   26.1994  -31.0913    0.0000 C   0  0
   27.4601  -30.3909    0.0000 C   0  0  1  0  0  0
   28.6508  -31.0913    0.0000 C   0  0
   29.8415  -30.3909    0.0000 C   0  0
   31.1023  -31.0913    0.0000 C   0  0
   32.2930  -30.3909    0.0000 C   0  0  1  0  0  0
   33.4837  -31.0913    0.0000 C   0  0
   34.7444  -30.3909    0.0000 C   0  0
   35.9351  -31.0913    0.0000 C   0  0
   37.1258  -30.3909    0.0000 C   0  0
   38.3165  -31.0913    0.0000 C   0  0
   27.4601  -28.9901    0.0000 C   0  0
   32.2930  -28.9901    0.0000 C   0  0
   37.1258  -28.9901    0.0000 C   0  0
   12.8215  -28.9901    0.0000 C   0  0
   11.6308  -28.2896    0.0000 C   0  0
   11.6308  -26.8888    0.0000 C   0  0
   12.8215  -26.1884    0.0000 N   0  0
   14.0122  -26.8888    0.0000 C   0  0
   16.5337  -31.0913    0.0000 C   0  0
   15.3430  -30.3909    0.0000 O   0  0
   22.6273  -31.7909    0.0000 C   0  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 22 23  1  0
  4 11  1  0
 23 24  1  0
  1 37  1  0
 24 25  1  0
  1  2  2  0
 25 26  1  0
  3 12  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  2 13  1  0
 19 29  1  6
  3  6  2  0
 23 30  1  6
 13 14  1  0
 27 31  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
  9 16  1  1
  5  6  1  0
 16 17  1  0
 15 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 15  1  0
  6  7  1  0
 17 18  1  0
 14 38  2  0
  9 39  1  0
M  END
> <Source_Id>
C12981

> <Synonyms>
dl-alpha-Tocopherol nicotinate
 Tocopheryl nicotinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dl-alpha-Tocopherol nicotinate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1

> <MMDid>
9415

> <Molecular_Formula>
C35H53NO3

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.402544

$$$$

  SciTegic01210910582D

 14 13  0  0  1  0            999 V2000
    8.3195  -10.4793    0.0000 C   0  0
    7.6046  -10.0659    0.0000 C   0  0  1  0  0  0
    9.0421  -10.0659    0.0000 C   0  0
    7.6046   -9.2385    0.0000 C   0  0
    6.8855  -10.4793    0.0000 N   0  0
    9.7570  -10.4793    0.0000 C   0  0
    8.3195   -8.8210    0.0000 O   0  0
    6.8855   -8.8210    0.0000 O   0  0
   10.4762  -10.0659    0.0000 C   0  0
   11.1911  -10.4828    0.0000 O   0  0
   10.4762   -9.2385    0.0000 O   0  0
    6.8792  -11.3042    0.0000 C   0  0
    6.1635  -11.7132    0.0000 O   0  0
    7.5884  -11.7242    0.0000 C   0  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
  1  2  1  0
 12 13  2  0
  1  3  1  0
 12 14  1  0
M  END
> <Source_Id>
C12986

> <Synonyms>
N2-Acetyl-L-aminoadipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-Acetyl-L-aminoadipate

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCC(=O)O)C(=O)O

> <MMDid>
9416

> <Molecular_Formula>
C8H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.079374

$$$$

  SciTegic01210910582D

 18 17  0  0  1  0            999 V2000
   15.1279  -14.7751    0.0000 C   0  0
   14.4129  -14.3617    0.0000 C   0  0  1  0  0  0
   15.8504  -14.3617    0.0000 C   0  0
   14.4129  -13.5344    0.0000 C   0  0
   13.6939  -14.7751    0.0000 N   0  0
   16.5654  -14.7751    0.0000 C   0  0
   15.1279  -13.1168    0.0000 O   0  0
   13.6939  -13.1168    0.0000 O   0  0
   17.2845  -14.3617    0.0000 C   0  0
   17.9995  -14.7786    0.0000 O   0  0
   17.2845  -13.5344    0.0000 O   0  0
   13.6875  -15.6000    0.0000 C   0  0
   12.9719  -16.0090    0.0000 O   0  0
   14.3968  -16.0200    0.0000 C   0  0
   18.8250  -14.7750    0.0000 P   0  0
   19.6500  -14.7750    0.0000 O   0  0
   18.8208  -15.6000    0.0000 O   0  0
   18.8338  -13.9495    0.0000 O   0  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
  1  2  1  0
 12 13  2  0
  1  3  1  0
 12 14  1  0
  2  4  1  0
 10 15  1  0
  2  5  1  6
 15 16  1  0
  3  6  1  0
 15 17  1  0
  4  7  1  0
 15 18  2  0
M  END
> <Source_Id>
C12987

> <Synonyms>
N2-Acetyl-L-aminoadipyl-delta-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-Acetyl-L-aminoadipyl-delta-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
9417

> <Molecular_Formula>
C8H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.045706

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   15.9529  -14.3585    0.0000 C   0  0
   15.2379  -13.9451    0.0000 C   0  0  1  0  0  0
   16.6754  -13.9451    0.0000 C   0  0
   15.2379  -13.1177    0.0000 C   0  0
   14.5189  -14.3585    0.0000 N   0  0
   17.3904  -14.3585    0.0000 C   0  0
   15.9529  -12.7001    0.0000 O   0  0
   14.5189  -12.7001    0.0000 O   0  0
   18.1095  -13.9451    0.0000 C   0  0
   14.5125  -15.1833    0.0000 C   0  0
   13.7969  -15.5923    0.0000 O   0  0
   15.2218  -15.6034    0.0000 C   0  0
   18.1042  -13.1125    0.0000 O   0  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  5 10  1  0
  1  2  1  0
 10 11  2  0
  1  3  1  0
 10 12  1  0
  2  4  1  0
  9 13  2  0
M  END
> <Source_Id>
C12988

> <Synonyms>
N2-Acetyl-L-aminoadipate semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-Acetyl-L-aminoadipate semialdehyde

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCC=O)C(=O)O

> <MMDid>
9418

> <Molecular_Formula>
C8H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.084459

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
   15.9529  -13.9418    0.0000 C   0  0
   15.2379  -13.5284    0.0000 C   0  0  1  0  0  0
   16.6754  -13.5284    0.0000 C   0  0
   15.2379  -12.7010    0.0000 C   0  0
   14.5189  -13.9418    0.0000 N   0  0
   17.3904  -13.9418    0.0000 C   0  0
   15.9529  -12.2835    0.0000 O   0  0
   14.5189  -12.2835    0.0000 O   0  0
   18.1095  -13.5284    0.0000 C   0  0
   18.8245  -13.9453    0.0000 N   0  0
   14.5125  -14.7667    0.0000 C   0  0
   13.7969  -15.1757    0.0000 O   0  0
   15.2218  -15.1867    0.0000 C   0  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
  5 11  1  0
  1  2  1  0
 11 12  2  0
  1  3  1  0
 11 13  1  0
M  END
> <Source_Id>
C12989

> <Synonyms>
N2-Acetyl-L-lysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-Acetyl-L-lysine

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCCN)C(=O)O

> <MMDid>
9419

> <Molecular_Formula>
C8H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.116093

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   23.0097  -17.1844    0.0000 C   0  0
   24.1978  -16.4965    0.0000 C   0  0
   25.3859  -17.1844    0.0000 C   0  0
   26.5741  -16.4965    0.0000 C   0  0
   27.7622  -17.1844    0.0000 C   0  0
   28.9504  -16.4965    0.0000 C   0  0
   30.1384  -17.1844    0.0000 C   0  0
   31.3266  -16.4965    0.0000 C   0  0
   32.5148  -17.1844    0.0000 C   0  0
   33.7029  -16.4965    0.0000 C   0  0
   34.8910  -17.1844    0.0000 C   0  0
   36.0791  -16.4965    0.0000 C   0  0
   37.3679  -17.2380    0.0000 O   0  0
   38.6532  -16.4929    0.0000 C   0  0
   39.9117  -17.2161    0.0000 C   0  0
   41.1868  -16.4765    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  3  13  14  15
M  SMT   1 n
M  SDI   1  4   36.8900  -18.1300   36.8900  -16.2400
M  SDI   1  4   39.9700  -16.2400   39.9700  -18.1300
M  END
> <Source_Id>
C12995
D01539
D01993
D06450

> <Synonyms>
Laureth 4
 Laureth 9
 Lauromacrogol 400
Laureth 4 (USAN)
 Brij 30 (TN)
Polidocanol (JAN)
 Aethoxysklerol (TN)
Laureth 9 (USAN)

> <Source>
KEGG_Compound
KEGG_Drug
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Laureth 4

> <Canonical_Smiles>
CCCCCCCCCCCCOCCO

> <MMDid>
9420

> <Molecular_Formula>
C14H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.22458

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   30.6339  -15.5305    0.0000 N   0  0
   29.4278  -14.8294    0.0000 C   0  0
   31.7820  -14.6922    0.0000 C   0  0
   31.0376  -16.8635    0.0000 N   0  0
   29.4278  -13.4391    0.0000 C   0  0
   28.2218  -15.5305    0.0000 C   0  0
   32.8932  -15.5778    0.0000 C   0  0
   31.7455  -13.2709    0.0000 O   0  0
   32.4349  -16.8915    0.0000 C   0  0
   28.2218  -12.7439    0.0000 C   0  0
   27.0157  -14.8294    0.0000 C   0  0
   33.2324  -18.0472    0.0000 C   0  0
   27.0157  -13.4391    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
  7  9  1  0
 11 13  2  0
M  END
> <Source_Id>
C13008
D01552

> <Synonyms>
Edaravone
Edaravone (JAN/INN)
 Radicut (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Edaravone

> <Canonical_Smiles>
CC1=NN(C(=O)C1)c2ccccc2

> <MMDid>
9421

> <Molecular_Formula>
C10H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.079313

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   32.3400  -20.5800    0.0000 C   0  0
   33.5300  -19.8800    0.0000 C   0  0
   32.3400  -17.7800    0.0000 C   0  0
   33.5300  -18.4800    0.0000 C   0  0
   34.7200  -16.3800    0.0000 O   0  0
   33.5300  -15.6800    0.0000 C   0  0
   32.3400  -16.3800    0.0000 C   0  0
   31.0800  -19.8800    0.0000 C   0  0
   31.0800  -18.4800    0.0000 C   0  0
   29.8900  -17.7800    0.0000 C   0  0
   28.6300  -18.4800    0.0000 C   0  0
   28.6300  -19.8800    0.0000 C   0  0
   29.8900  -20.5800    0.0000 C   0  0
   33.5300  -14.2800    0.0000 O   0  0
  8  1  1  0
  1  2  2  0
  2  4  1  0
  3  9  1  0
  3  4  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6 14  2  0
M  END
> <Source_Id>
C13014
D01558
DB01750

> <Synonyms>
1-Naphthylacetic acid
1-Naphthylacetic acid (JAN)
 alpha-Naphthylacetic acid
Naphthalen-1-Yl-Acetic Acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
1-Naphthylacetic acid

> <Canonical_Smiles>
OC(=O)Cc1cccc2ccccc12

> <MMDid>
9422

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 32 31  0  0  1  0            999 V2000
   25.5864  -21.2498    0.0000 C   0  0  2  0  0  0
   25.5878  -22.6461    0.0000 C   0  0
   26.9097  -22.6373    0.0000 N   0  0
   26.9712  -21.2449    0.0000 C   0  0  2  0  0  0
   27.9796  -23.6236    0.0000 S   0  0
   24.6054  -23.6412    0.0000 O   0  0
   28.9903  -24.6215    0.0000 O   0  5
   24.8834  -20.0325    0.0000 N   0  0
   28.9688  -22.5870    0.0000 O   0  0
   27.0215  -24.6279    0.0000 O   0  0
   27.9533  -20.3021    0.0000 C   0  0
   29.3638  -20.3021    0.0000 O   0  0
   30.0656  -19.0864    0.0000 C   0  0
   31.4503  -19.0866    0.0000 N   0  0
   29.3576  -17.8595    0.0000 O   0  0
   23.6760  -20.7448    0.0000 C   0  0
   22.4579  -20.0416    0.0000 C   0  0
   21.2398  -20.7448    0.0000 C   0  0
   20.0218  -20.0416    0.0000 C   0  0
   23.6827  -22.1513    0.0000 O   0  0
   22.4579  -18.6353    0.0000 N   0  0
   18.9764  -20.9828    0.0000 S   0  0
   19.5486  -22.2677    0.0000 C   0  0
   20.9474  -22.1207    0.0000 N   0  0
   18.8348  -23.5036    0.0000 N   0  0
   23.6052  -17.9210    0.0000 O   0  0
   23.6052  -16.5145    0.0000 C   0  0
   22.4039  -15.8211    0.0000 C   0  0
   21.2020  -16.5152    0.0000 O   0  5
   22.4038  -14.4158    0.0000 O   0  0
   30.9362  -24.5647    0.0000 Na  0  3
   19.3315  -16.5253    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  2  6  2  0
  5  7  1  0
  1  8  1  1
  5  9  2  0
  5 10  2  0
  4 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  2  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 23 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 21 26  1  0
M  CHG  4   7  -1  29  -1  31   1  32   1
M  END
> <Source_Id>
C13016

> <Synonyms>
Carumonam sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carumonam sodium

> <Canonical_Smiles>
[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)[O-])\c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]

> <MMDid>
9423

> <Molecular_Formula>
C12H12N6Na2O10S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.985176

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   27.3828  -16.3512    0.0000 C   0  0  2  0  0  0
   27.3828  -17.7356    0.0000 N   0  0
   28.5817  -18.4276    0.0000 C   0  0
   29.7807  -17.7356    0.0000 C   0  0
   29.7807  -16.3512    0.0000 C   0  0
   28.5817  -15.6590    0.0000 S   0  0
   25.9984  -16.3512    0.0000 C   0  0  1  0  0  0
   25.9984  -17.7356    0.0000 C   0  0
   24.7997  -15.6590    0.0000 N   0  0
   23.6006  -16.3512    0.0000 C   0  0
   23.6006  -17.7356    0.0000 O   0  0
   24.7997  -18.4276    0.0000 O   0  0
   22.4018  -15.6590    0.0000 C   0  0  2  0  0  0
   30.9980  -18.4387    0.0000 C   0  0
   28.5817  -19.8117    0.0000 C   0  0
   27.3662  -20.5137    0.0000 O   0  0
   29.7639  -20.4943    0.0000 O   0  5
   21.1836  -16.3628    0.0000 N   0  0
   19.9861  -15.6713    0.0000 C   0  0
   19.9862  -14.2873    0.0000 O   0  0
   32.2136  -17.7373    0.0000 N   0  3
   33.4294  -18.4398    0.0000 C   0  0
   34.6518  -17.7347    0.0000 C   0  0
   34.6523  -16.3236    0.0000 C   0  0
   33.4364  -15.6210    0.0000 C   0  0
   32.2141  -16.3262    0.0000 C   0  0
   35.8794  -15.6155    0.0000 C   0  0
   37.0999  -16.3205    0.0000 C   0  0
   38.2893  -15.6342    0.0000 S   0  0
   39.5115  -14.9287    0.0000 O   0  5
   38.9883  -16.8458    0.0000 O   0  0
   37.5780  -14.4015    0.0000 O   0  0
   22.4018  -14.2223    0.0000 C   0  0
   23.6159  -13.5214    0.0000 C   0  0
   23.6158  -12.1103    0.0000 C   0  0
   22.3938  -11.4047    0.0000 C   0  0
   21.1797  -12.1057    0.0000 C   0  0
   21.1797  -13.5168    0.0000 C   0  0
   18.7547  -16.3819    0.0000 C   0  0
   17.6173  -15.5541    0.0000 C   0  0
   16.4742  -16.3816    0.0000 N   0  0
   16.9079  -17.7244    0.0000 C   0  0
   18.3190  -17.7268    0.0000 N   0  0
   16.2002  -18.9452    0.0000 C   0  0
   16.9036  -20.1685    0.0000 O   0  0
   14.7711  -18.9427    0.0000 O   0  0
   31.2200  -20.5100    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 13 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 19 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 39 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
M  CHG  4  17  -1  21   1  30  -1  47   1
M  END
> <Source_Id>
C13024

> <Synonyms>
Cefpimizole sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefpimizole sodium

> <Canonical_Smiles>
[Na+].OC(=O)c1nc(c[nH]1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])C[n+]4ccc(CCS(=O)(=O)[O-])cc4)c5ccccc5

> <MMDid>
9424

> <Molecular_Formula>
C28H25N6NaO10S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.097131

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   27.7376  -15.6199    0.0000 C   0  0
   27.7376  -17.0208    0.0000 C   0  0
   28.9283  -17.7212    0.0000 C   0  0
   30.1191  -17.0208    0.0000 C   0  0
   30.1191  -15.6199    0.0000 C   0  0
   28.9283  -14.9194    0.0000 C   0  0
   31.3098  -14.9194    0.0000 C   0  0
   32.5706  -15.6199    0.0000 C   0  0
   33.7614  -14.9194    0.0000 N   0  0
   34.9521  -15.6199    0.0000 C   0  0
   36.2129  -14.9194    0.0000 C   0  0
   31.3098  -13.5186    0.0000 O   0  0
   26.4768  -14.9194    0.0000 O   0  0
   34.8120  -17.0908    0.0000 Cl  0  0
  5  7  1  0
  7  8  1  0
  1  2  2  0
  8  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
 10 11  1  0
  4  5  1  0
  7 12  1  0
  5  6  2  0
  1 13  1  0
  6  1  1  0
M  END
> <Source_Id>
C13029
D01573

> <Synonyms>
Etilefrine hydrochloride
 Tonus-forte
Etilefrine hydrochloride (JP15)
 Etilefrine hydrochloride (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Etilefrine hydrochloride

> <Canonical_Smiles>
Cl.CCNCC(O)c1cccc(O)c1

> <MMDid>
9425

> <Molecular_Formula>
C10H16ClNO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.08695671

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
   27.9394  -21.1152    0.0000 C   0  0
   27.9394  -22.4902    0.0000 C   0  0
   29.1331  -23.1777    0.0000 C   0  0
   29.1331  -20.4276    0.0000 C   0  0
   30.3199  -21.1152    0.0000 C   0  0
   30.3139  -22.4902    0.0000 C   0  0
   31.5018  -23.1827    0.0000 C   0  0
   32.6957  -22.5003    0.0000 C   0  0
   31.5136  -20.4328    0.0000 C   0  0  2  0  0  0
   32.6957  -21.1281    0.0000 C   0  0  2  0  0  0
   32.7182  -18.3854    0.0000 C   0  0
   31.5248  -19.0612    0.0000 C   0  0
   33.9002  -19.0807    0.0000 C   0  0  1  0  0  0
   33.8837  -20.4480    0.0000 C   0  0  1  0  0  0
   36.2518  -20.4767    0.0000 C   0  0
   36.2684  -19.1094    0.0000 C   0  0
   35.0926  -18.4115    0.0000 C   0  0  2  0  0  0
   35.0856  -17.0316    0.0000 O   0  0
   33.8910  -17.7053    0.0000 C   0  0
   26.7489  -23.1784    0.0000 O   0  0
   25.5577  -22.4913    0.0000 C   0  0
   24.3673  -23.1795    0.0000 N   0  0
   25.5570  -21.1163    0.0000 O   0  0
   23.1761  -22.4927    0.0000 C   0  0
   24.3680  -24.5546    0.0000 C   0  0
   35.0786  -15.6565    0.0000 P   0  0
   35.0716  -14.2816    0.0000 O   0  0
   36.4536  -15.6565    0.0000 O   0  5
   33.7035  -15.6565    0.0000 O   0  5
   23.1754  -21.0700    0.0000 C   0  0
   21.9586  -20.3682    0.0000 Cl  0  0
   25.5814  -25.2543    0.0000 C   0  0
   25.5825  -26.6696    0.0000 Cl  0  0
   31.3423  -15.6982    0.0000 Na  0  3
   38.2940  -15.6982    0.0000 Na  0  3
 17 13  1  0
 14 15  1  1
  6  7  1  0
 17 18  1  1
  7  8  1  0
 13 19  1  1
 10  8  1  6
  2 20  1  0
  9  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  3  6  2  0
 21 23  2  0
  5  4  2  0
 22 24  1  0
  4  1  1  0
  9 10  1  0
 10 14  1  0
 22 25  1  0
 13 11  1  0
 11 12  1  0
 18 26  1  0
  9 12  1  1
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1  2  2  0
  5  6  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 24 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  1  0
M  CHG  4  28  -1  29  -1  34   1  35   1
M  END
> <Source_Id>
C13031

> <Synonyms>
Estramustine phosphate sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estramustine phosphate sodium

> <Canonical_Smiles>
[Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(=O)([O-])[O-]

> <MMDid>
9426

> <Molecular_Formula>
C23H30Cl2NNa2O6P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.09832142

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   20.9556  -20.0583    0.0000 C   0  0
   20.9556  -21.4251    0.0000 C   0  0
   22.1422  -22.1085    0.0000 C   0  0
   22.1422  -19.3749    0.0000 C   0  0
   23.3217  -20.0583    0.0000 C   0  0  1  0  0  0
   23.3159  -21.4251    0.0000 C   0  0
   24.4967  -22.1136    0.0000 C   0  0
   25.6832  -21.4352    0.0000 C   0  0
   24.5083  -19.3801    0.0000 C   0  0  2  0  0  0
   25.6832  -20.0714    0.0000 C   0  0  2  0  0  0
   25.7056  -17.3450    0.0000 C   0  0
   24.5195  -18.0169    0.0000 C   0  0
   26.8807  -18.0361    0.0000 C   0  0  1  0  0  0
   26.8641  -19.3953    0.0000 C   0  0  1  0  0  0
   29.2881  -19.4238    0.0000 C   0  0
   29.2345  -18.0648    0.0000 C   0  0
   28.0659  -17.3710    0.0000 C   0  0  1  0  0  0
   29.2461  -16.6760    0.0000 C   0  0
   28.0588  -15.7194    0.0000 O   0  0
   30.4266  -15.9856    0.0000 C   0  0
   26.8714  -16.6690    0.0000 C   0  0
 13 11  1  0
 11 12  1  0
  9 12  1  1
  2  3  1  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  1
 10  8  1  6
 17 18  1  6
  9  5  1  0
 17 19  1  1
  5  4  1  6
 18 20  3  0
  4  1  1  0
 13 21  1  1
  1  2  1  0
  9 10  1  0
 10 14  1  0
M  END
> <Source_Id>
C13037
LMST02030127

> <Synonyms>
Lynestrenol
LMST02030127

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lynestrenol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
9427

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   18.0229  -18.1131    0.0000 C   0  0
   18.0229  -19.5137    0.0000 C   0  0
   19.2388  -20.2140    0.0000 C   0  0
   20.4475  -19.5137    0.0000 C   0  0
   20.4475  -18.1131    0.0000 C   0  0
   19.2388  -17.4128    0.0000 C   0  0
   21.6611  -17.4137    0.0000 N   0  0
   22.8735  -18.1148    0.0000 C   0  0
   22.8670  -19.5136    0.0000 C   0  0
   24.0794  -20.2147    0.0000 C   0  0
   25.2929  -19.5153    0.0000 C   0  0
   25.2939  -18.1146    0.0000 C   0  0
   24.0814  -17.4135    0.0000 C   0  0
   19.2405  -16.0122    0.0000 C   0  0
   20.4543  -15.3134    0.0000 O   0  0
   18.0285  -15.3104    0.0000 O   0  0
   26.5013  -17.4187    0.0000 C   0  0
   27.7238  -16.7323    0.0000 F   0  0
   25.8102  -16.2189    0.0000 F   0  0
   27.2104  -18.6459    0.0000 F   0  0
  5  6  1  0
  6  1  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
  5  7  1  0
  1  2  1  0
  7  8  1  0
  6 14  1  0
  2  3  2  0
 14 15  1  0
  3  4  1  0
 14 16  2  0
  4  5  2  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <Source_Id>
C13038
D01581
DB02266

> <Synonyms>
Flufenamic acid
 FFA
Flufenamic acid (JAN/USAN/INN)
 Arlef (TN)
Flufenamic Acid

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Flufenamic acid

> <Canonical_Smiles>
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <MMDid>
9428

> <Molecular_Formula>
C14H10F3NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.0663636

$$$$

  SciTegic01210910582D

 33 32  0  0  0  0            999 V2000
    6.3711   -6.5637    0.0000 C   0  0
    7.0881   -6.9682    0.0000 C   0  0
    7.0973   -7.7890    0.0000 C   0  0
    7.8143   -8.1935    0.0000 C   0  0
    7.8234   -9.0143    0.0000 C   0  0
    8.5405   -9.4188    0.0000 C   0  0
    8.5496  -10.2396    0.0000 C   0  0
    6.3741   -5.7408    0.0000 C   0  0
    2.8072   -4.4972    0.0000 C   0  0
    2.0878   -4.0968    0.0000 C   0  0
    1.3830   -4.5175    0.0000 C   0  0
    0.6636   -4.1172    0.0000 C   0  0
   -0.0412   -4.5379    0.0000 C   0  0
   -0.7606   -4.1375    0.0000 C   0  0
   -1.4654   -4.5582    0.0000 C   0  0
    3.5192   -4.0887    0.0000 C   0  0
    4.2315   -4.5015    0.0000 O   0  0
    3.5206   -3.2637    0.0000 O   0  0
    7.0873   -2.0367    0.0000 C   0  0
    7.7996   -1.6239    0.0000 C   0  0
    7.7963   -0.8006    0.0000 C   0  0
    8.5086   -0.3878    0.0000 C   0  0
    8.5053    0.4355    0.0000 C   0  0
    9.2177    0.8483    0.0000 C   0  0
    9.2144    1.6716    0.0000 C   0  0
    6.3724   -3.2684    0.0000 O   0  0
    7.0844   -2.8600    0.0000 C   0  0
    7.7967   -3.2728    0.0000 O   0  0
    4.9467   -4.0902    0.0000 C   0  0
    5.6590   -4.5030    0.0000 C   0  0
    5.6593   -5.3242    0.0000 O   0  0
    6.3737   -4.0909    0.0000 C   0  0
    7.0868   -5.3257    0.0000 O   0  0
 16 18  2  0
 16  9  1  0
  9 10  1  0
  4  5  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
  8  1  1  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
  2  3  1  0
 13 14  1  0
 26 27  1  0
  6  7  1  0
 27 28  2  0
 27 19  1  0
 14 15  1  0
 29 30  1  0
  3  4  1  0
 30 31  1  0
 31  8  1  0
 16 17  1  0
 30 32  1  0
  1  2  1  0
  8 33  2  0
 32 26  1  0
 29 17  1  0
M  END
> <Source_Id>
C13044
HMDB11187
D01587

> <Synonyms>
Tricaprilin
 Trioctanoylglycerol
TG(8:0/8:0/8:0)
Tricaprilin (JAN)

> <Source>
KEGG_Compound
HMDB
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Tricaprilin

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <MMDid>
9429

> <Molecular_Formula>
C27H50O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.36074

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.2501  -14.6584    0.0000 C   0  0
   20.2501  -13.2572    0.0000 C   0  0
   19.0338  -12.5567    0.0000 C   0  0
   17.8246  -13.2572    0.0000 C   0  0
   17.8246  -14.6584    0.0000 C   0  0
   19.0338  -15.3589    0.0000 C   0  0
   21.4631  -12.5562    0.0000 N   0  3
   22.6769  -13.2560    0.0000 O   0  0
   21.4624  -11.1550    0.0000 O   0  5
   16.6106  -15.3581    0.0000 O   0  0
   15.4028  -14.6584    0.0000 P   0  0
   14.1927  -15.3520    0.0000 O   0  0
   16.6199  -13.9649    0.0000 O   0  0
   14.1927  -13.9578    0.0000 C   0  0
   12.9784  -14.6570    0.0000 C   0  0
   14.1944  -12.5567    0.0000 C   0  0
   11.7677  -15.3621    0.0000 C   0  0
  2  3  1  0
  7  9  1  0
  3  4  2  0
  5 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 12 15  1  0
  6  1  1  0
 11 13  2  0
 11 14  1  0
  2  7  1  0
  1  2  2  0
 14 16  1  0
  7  8  2  0
 15 17  1  0
M  CHG  2   7   1   9  -1
M  END
> <Source_Id>
C13048

> <Synonyms>
p-Nitrophenyl-O-ethyl ethylphosphonate
 Ethyl 4-nitrophenyl ethylphosphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Nitrophenyl-O-ethyl ethylphosphonate

> <Canonical_Smiles>
CCOP(=O)(CC)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
9430

> <Molecular_Formula>
C10H14NO5P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.060961

$$$$

  SciTegic01210910582D

 35 39  0  0  1  0            999 V2000
    2.7840   -2.4036    0.0000 N   0  0
    2.6360   -1.6794    0.0000 C   0  0
    2.0214   -3.4339    0.0000 C   0  0  2  0  0  0
    3.5187   -2.4823    0.0000 C   0  0
    3.2776   -1.3169    0.0000 C   0  0
    1.9907   -1.3022    0.0000 N   0  0
    1.4091   -2.9940    0.0000 O   0  0
    1.7980   -4.1290    0.0000 C   0  0  1  0  0  0
    3.8203   -1.8146    0.0000 N   0  0
    3.2894   -0.5682    0.0000 C   0  0
    1.9888   -0.5615    0.0000 C   0  0
    0.8147   -3.4201    0.0000 C   0  0  1  0  0  0
    1.0484   -4.1290    0.0000 C   0  0  1  0  0  0
    2.2345   -4.7234    0.0000 O   0  0
    2.6442   -0.1912    0.0000 N   0  0
    3.9286   -0.2089    0.0000 N   0  0
   -0.0880   -3.4286    0.0000 C   0  0
    0.6216   -4.7234    0.0000 O   0  0
   -1.1594   -2.9537    0.0000 O   0  0
   -1.1616   -2.1559    0.0000 P   0  0
   -1.1722   -1.1547    0.0000 O   0  0
   -2.0250   -2.1620    0.0000 O   0  0
   -0.3362   -2.1501    0.0000 O   0  0
   -1.1752   -0.2333    0.0000 P   0  0
   -1.1877    0.5610    0.0000 O   0  0
   -2.0007   -0.2427    0.0000 O   0  0
   -0.3463   -0.2275    0.0000 O   0  0
   -0.2932    1.0517    0.0000 C   0  0
    0.6984    1.0112    0.0000 C   0  0  1  0  0  0
    1.3114    0.5972    0.0000 O   0  0
    0.8961    1.7628    0.0000 C   0  0  2  0  0  0
    1.9097    1.0579    0.0000 C   0  0  2  0  0  0
    1.6595    1.7747    0.0000 C   0  0  2  0  0  0
    0.4634    2.3092    0.0000 O   0  0
    2.0836    2.3530    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 33 35  1  1
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 32 15  1  6
M  END
> <Source_Id>
C13050

> <Synonyms>
Cyclic ADP-ribose
 cADPR

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclic ADP-ribose

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H]2O[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)N2C=Nc45

> <MMDid>
9431

> <Molecular_Formula>
C15H21N5O13P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.061114

$$$$

  SciTegic01210910582D

 48 52  0  0  1  0            999 V2000
    6.7457  -12.5781    0.0000 C   0  0  1  0  0  0
    6.9471  -11.2647    0.0000 N   0  0
    6.5133  -13.3115    0.0000 C   0  0  1  0  0  0
    6.0992  -12.1091    0.0000 O   0  0
    6.1966  -11.0280    0.0000 C   0  0
    7.3990  -10.6251    0.0000 C   0  0
    5.7137  -13.3115    0.0000 C   0  0  1  0  0  0
    6.9754  -13.9475    0.0000 O   0  0
    5.4633  -12.5643    0.0000 C   0  0  1  0  0  0
    6.1931  -10.2388    0.0000 C   0  0
    5.5156  -11.4275    0.0000 N   0  0
    6.9368   -9.9995    0.0000 N   0  0
    5.2617  -13.9510    0.0000 O   0  0
    6.9720  -15.0251    0.0000 P   0  0
    4.7230  -12.3311    0.0000 C   0  0
    5.5053   -9.8462    0.0000 C   0  0
    4.8203  -11.0453    0.0000 C   0  0
    6.9789  -15.9668    0.0000 O   0  0
    7.7777  -15.0286    0.0000 O   0  0
    6.1862  -15.0251    0.0000 O   0  0
    4.0870  -12.3036    0.0000 O   0  0
    4.8203  -10.2499    0.0000 N   0  0
    5.4977   -9.0612    0.0000 N   0  0
    3.2391  -12.3001    0.0000 P   0  0
    2.1788  -12.3001    0.0000 O   0  0
    3.2391  -13.2177    0.0000 O   0  0
    3.2426  -11.4171    0.0000 O   0  0
    1.1991  -12.3001    0.0000 P   0  0
    0.3471  -12.3036    0.0000 O   0  0
    1.2026  -13.1797    0.0000 O   0  0
    1.1991  -11.4171    0.0000 O   0  0
   -0.4697  -12.2967    0.0000 C   0  0
   -1.2065  -12.5540    0.0000 C   0  0  1  0  0  0
   -1.8564  -12.1194    0.0000 O   0  0
   -1.4079  -13.3529    0.0000 C   0  0  2  0  0  0
   -2.4889  -12.6092    0.0000 C   0  0  2  0  0  0
   -2.2247  -13.3708    0.0000 C   0  0  2  0  0  0
   -0.9457  -13.9337    0.0000 O   0  0
   -3.2671  -11.8517    0.0000 N   0  3
   -2.6663  -13.9855    0.0000 O   0  0
   -2.6663  -11.4068    0.0000 C   0  0
   -4.0156  -11.4419    0.0000 C   0  0
   -2.6628  -10.6182    0.0000 C   0  0
   -4.0171  -10.6975    0.0000 C   0  0
   -3.3609  -10.2637    0.0000 C   0  0
   -2.0018  -10.1836    0.0000 C   0  0
   -2.0053   -9.4848    0.0000 O   0  0
   -1.3038  -10.5382    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  6
 37 40  1  1
 39 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 45  1  0
M  CHG  1  39   1
M  END
> <Source_Id>
C13051

> <Synonyms>
Nicotinic acid adenine dinucleotide phosphate
 NAADP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nicotinic acid adenine dinucleotide phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=O)O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
9432

> <Molecular_Formula>
C21H28N6O18P3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
745.067849

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
   24.9094  -17.1862    0.0000 C   0  0  1  0  0  0
   24.8861  -18.5601    0.0000 C   0  0  2  0  0  0
   23.7277  -16.4877    0.0000 C   0  0  2  0  0  0
   26.1084  -16.5110    0.0000 C   0  0  1  0  0  0
   23.6984  -19.2353    0.0000 C   0  0
   26.0677  -19.2645    0.0000 C   0  0
   24.8744  -19.9280    0.0000 O   0  0
   22.5228  -17.1629    0.0000 C   0  0  1  0  0  0
   23.7160  -14.8225    0.0000 O   0  0
   27.2842  -17.2154    0.0000 C   0  0
   26.1259  -15.1373    0.0000 N   0  0
   22.5111  -18.5368    0.0000 C   0  0
   23.7568  -20.6148    0.0000 O   0  0
   27.2666  -18.5950    0.0000 C   0  0
   26.0443  -20.6381    0.0000 O   0  0
   21.3353  -16.4643    0.0000 C   0  0  2  0  0  0
   28.4948  -16.5459    0.0000 O   0  0
   27.3307  -14.4621    0.0000 C   0  0
   26.1376  -13.4726    0.0000 C   0  0
   21.3236  -19.2236    0.0000 C   0  0
   28.4541  -19.2993    0.0000 C   0  0
   20.1363  -17.1512    0.0000 C   0  0
   21.3412  -14.6711    0.0000 C   0  0
   20.1304  -18.5310    0.0000 C   0  0
   21.3179  -20.6032    0.0000 O   0  0
   29.6532  -18.6299    0.0000 N   0  0
   28.4307  -20.6788    0.0000 O   0  0
   18.9430  -16.4643    0.0000 C   0  0
   18.9430  -19.2179    0.0000 C   0  0
   17.7498  -17.1512    0.0000 C   0  0
   17.7498  -18.5310    0.0000 C   0  0
   18.9488  -20.5973    0.0000 O   0  0
   20.1235  -15.7647    0.0000 O   0  0
   32.4101  -16.5200    0.0000 Cl  0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
  4 10  1  0
  4 11  1  6
  5 12  2  0
  5 13  1  0
  6 14  1  0
  6 15  2  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
 16 22  1  0
 16 23  1  6
 20 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  2  0
 22 28  2  0
 24 29  2  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
  8 12  1  1
 10 14  2  0
 22 24  1  0
 30 31  2  0
 16 33  1  1
M  END
> <Source_Id>
C13055

> <Synonyms>
Oxytetracycline hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Oxytetracycline hydrochloride

> <Canonical_Smiles>
Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
9433

> <Molecular_Formula>
C22H25ClN2O9

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.12486071

$$$$

  SciTegic01210910582D

 10  8  0  0  1  0            999 V2000
   12.7644  -13.9475    0.0000 C   0  0
   13.9258  -14.6199    0.0000 C   0  0
   15.0872  -13.9475    0.0000 C   0  0  1  0  0  0
   16.2487  -14.6199    0.0000 C   0  0
   17.4102  -13.9475    0.0000 O   0  5
   16.2487  -15.9647    0.0000 O   0  0
   12.7644  -12.6026    0.0000 O   0  0
   15.0872  -12.6026    0.0000 N   0  0
   11.1954  -14.8237    0.0000 O   0  5
   21.5263  -14.4840    0.0000 Ca  0  2
  4  5  1  0
  4  6  2  0
  2  3  1  0
  1  7  2  0
  3  8  1  6
  3  4  1  0
  1  9  1  0
  1  2  1  0
M  CHG  3   5  -1   9  -1  10   2
M  END
> <Source_Id>
C13058

> <Synonyms>
Calcium L-aspartate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcium L-aspartate

> <Canonical_Smiles>
[Ca+2].N[C@@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
9434

> <Molecular_Formula>
C4H5CaNO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.9844502

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   26.8252  -18.4269    0.0000 C   0  0
   28.0378  -17.7228    0.0000 S   0  0
   26.8252  -19.8288    0.0000 C   0  0
   25.6183  -17.7228    0.0000 C   0  0
   29.2563  -18.4269    0.0000 N   0  0
   25.6183  -20.5267    0.0000 C   0  0
   24.4055  -18.4269    0.0000 C   0  0
   30.4690  -17.7228    0.0000 C   0  0
   24.4055  -19.8288    0.0000 C   0  0
   31.7919  -18.1513    0.0000 C   0  0
   30.4638  -16.3165    0.0000 N   0  0
   23.1872  -20.5267    0.0000 N   0  0
   32.6181  -17.0123    0.0000 C   0  0
   31.7847  -15.8845    0.0000 O   0  0
   21.9638  -19.8150    0.0000 C   0  0
   20.7358  -20.5185    0.0000 C   0  0
   21.9686  -18.3998    0.0000 O   0  0
   27.0611  -16.7565    0.0000 O   0  0
   29.0267  -16.7565    0.0000 O   0  0
   34.0070  -17.0060    0.0000 C   0  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
  7  9  2  0
 13 14  1  0
 12 15  1  0
  1  2  1  0
 15 16  1  0
  1  3  1  0
 15 17  2  0
  2 18  2  0
  2 19  2  0
 13 20  1  0
M  END
> <Source_Id>
C13061

> <Synonyms>
Acetylsulfamethoxazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetylsulfamethoxazole

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2cc(C)on2

> <MMDid>
9435

> <Molecular_Formula>
C12H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.062678

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
   16.1668  -20.0051    0.0000 Na  0  3
   35.4104  -19.9724    0.0000 Na  0  3
   30.6869  -21.3442    0.0000 O   0  0
   31.8984  -20.6367    0.0000 S   0  0
   32.5492  -21.8889    0.0000 O   0  0
   31.3182  -19.3563    0.0000 O   0  0
   33.1507  -20.0000    0.0000 O   0  5
   29.4703  -20.6499    0.0000 C   0  0
   28.2648  -21.3612    0.0000 C   0  0
   27.0482  -20.6669    0.0000 C   0  0
   27.0411  -19.2661    0.0000 C   0  0
   28.2507  -18.5596    0.0000 C   0  0
   29.4674  -19.2539    0.0000 C   0  0
   25.8245  -18.5718    0.0000 C   0  0
   25.8176  -17.1710    0.0000 C   0  0
   24.6149  -19.2781    0.0000 C   0  0
   27.0284  -16.4683    0.0000 C   0  0
   27.0212  -15.0674    0.0000 C   0  0
   25.8047  -14.3732    0.0000 C   0  0
   24.5950  -15.0795    0.0000 C   0  0
   24.6020  -16.4803    0.0000 N   0  0
   23.4068  -18.5842    0.0000 C   0  0
   22.1738  -19.2907    0.0000 C   0  0
   22.2041  -20.6915    0.0000 C   0  0
   23.4207  -21.3858    0.0000 C   0  0
   24.6303  -20.6793    0.0000 C   0  0
   20.9944  -21.3978    0.0000 O   0  0
   19.7779  -20.7035    0.0000 S   0  0
   18.5554  -20.0000    0.0000 O   0  5
   19.0812  -21.9189    0.0000 O   0  0
   20.4828  -19.4931    0.0000 O   0  0
  3  8  1  0
 14 16  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 16 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 13  8  1  0
 24 27  1  0
  4  7  1  0
 27 28  1  0
 11 14  1  0
 28 29  1  0
 28 30  2  0
 14 15  1  0
 28 31  2  0
M  CHG  4   1   1   2   1   7  -1  29  -1
M  END
> <Source_Id>
C13072

> <Synonyms>
Sodium picosulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium picosulfate

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)[O-])cc2)c3ccccn3

> <MMDid>
9436

> <Molecular_Formula>
C18H13NNa2O8S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.987801

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.9952  -17.3950    0.0000 C   0  0
   26.9952  -18.7985    0.0000 C   0  0
   28.2106  -19.5002    0.0000 C   0  0
   29.4260  -18.7985    0.0000 C   0  0
   29.4260  -17.3950    0.0000 C   0  0
   28.2106  -16.6935    0.0000 C   0  0
   30.6413  -19.5002    0.0000 C   0  0
   31.8567  -18.7985    0.0000 C   0  0
   31.8567  -17.3950    0.0000 C   0  0  2  0  0  0
   30.6413  -16.6935    0.0000 C   0  0  2  0  0  0
   33.0721  -16.6935    0.0000 C   0  0  1  0  0  0
   33.0721  -15.2900    0.0000 C   0  0  2  0  0  0
   31.8567  -14.5883    0.0000 C   0  0
   30.6413  -15.2900    0.0000 C   0  0
   34.4068  -17.1271    0.0000 C   0  0
   35.2318  -15.9918    0.0000 C   0  0
   34.4068  -14.8564    0.0000 C   0  0  2  0  0  0
   25.7799  -19.5002    0.0000 O   0  0
   33.0721  -13.8867    0.0000 C   0  0
   24.5804  -18.8075    0.0000 C   0  0
   23.3903  -19.4947    0.0000 C   0  0
   24.5802  -17.3947    0.0000 O   0  0
   22.1961  -18.8050    0.0000 C   0  0
   34.4068  -13.4545    0.0000 O   0  0
   35.6262  -12.7504    0.0000 C   0  0
   36.8286  -13.4447    0.0000 C   0  0
   35.6262  -11.3547    0.0000 O   0  0
   38.0149  -12.7599    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  0
 12 19  1  1
 18 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 17 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
M  END
> <Source_Id>
C13077
LMST02010040

> <Synonyms>
Estradiol dipropionate
LMST02010040

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol dipropionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]12C

> <MMDid>
9437

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910582D

 14 12  0  0  1  0            999 V2000
   31.7939  -17.9104    0.0000 Na  0  3
   29.6151  -17.7915    0.0000 O   0  5
   28.4046  -18.4923    0.0000 C   0  0
   27.1940  -17.7915    0.0000 C   0  0  2  0  0  0
   25.9835  -18.4923    0.0000 C   0  0  2  0  0  0
   24.7729  -17.7915    0.0000 C   0  0  1  0  0  0
   23.5624  -18.4923    0.0000 C   0  0  2  0  0  0
   22.3517  -17.7915    0.0000 C   0  0
   21.1412  -18.4923    0.0000 O   0  0
   28.4046  -19.8940    0.0000 O   0  0
   27.1940  -16.3898    0.0000 O   0  0
   25.9835  -19.8940    0.0000 O   0  0
   24.7729  -16.3898    0.0000 O   0  0
   23.5624  -19.8940    0.0000 O   0  0
  7  8  1  0
  8  9  2  0
  4  5  1  0
  3 10  2  0
  2  3  1  0
  4 11  1  6
  5  6  1  0
  5 12  1  1
  6 13  1  1
  6  7  1  0
  7 14  1  1
  3  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
C13085

> <Synonyms>
Sodium glucuronate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium glucuronate

> <Canonical_Smiles>
[Na+].O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
9438

> <Molecular_Formula>
C6H9NaO7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.0246

$$$$

  SciTegic01210910582D

 15 14  0  0  0  0            999 V2000
   18.8110  -18.8055    0.0000 O   0  0
   20.0229  -18.1040    0.0000 C   0  0
   21.2348  -18.7984    0.0000 C   0  0
   22.4467  -18.0968    0.0000 C   0  0
   23.6586  -18.7914    0.0000 Ge  0  0
   25.3605  -18.0198    0.0000 O   0  0
   26.5724  -18.7843    0.0000 Ge  0  0
   27.7842  -18.0827    0.0000 C   0  0
   28.9961  -18.7771    0.0000 C   0  0
   30.2080  -18.0755    0.0000 C   0  0
   31.4199  -18.7701    0.0000 O   0  0
   20.0198  -16.7007    0.0000 O   0  0
   30.2746  -16.6604    0.0000 O   0  0
   23.6400  -20.1571    0.0000 O   0  0
   26.5759  -20.1598    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
  2 12  2  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
 10 13  2  0
  5 14  2  0
  7 15  2  0
M  END
> <Source_Id>
C13086
D01626

> <Synonyms>
Propagermanium
 Proxigermanium
Propagermanium (JAN)
 Serocion (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Propagermanium

> <Canonical_Smiles>
OC(=O)CC[Ge](=O)O[Ge](=O)CCC(=O)O

> <MMDid>
9439

> <Molecular_Formula>
C6H10Ge2O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
2

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.8911558

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
   25.4128  -18.4542    0.0000 C   0  0  2  0  0  0
   25.4128  -19.8203    0.0000 N   0  0
   26.5738  -20.5034    0.0000 C   0  0
   27.7351  -19.8203    0.0000 C   0  0
   27.7351  -18.4542    0.0000 C   0  0
   26.5738  -17.7711    0.0000 S   0  0
   24.0465  -18.4542    0.0000 C   0  0  1  0  0  0
   24.0465  -19.8203    0.0000 C   0  0
   22.8170  -17.7711    0.0000 N   0  0
   21.6559  -18.4542    0.0000 C   0  0
   21.6559  -19.8203    0.0000 O   0  0
   22.8170  -20.5034    0.0000 O   0  0
   20.4946  -17.7711    0.0000 C   0  0
   28.9646  -20.5034    0.0000 C   0  0
   19.2650  -18.4542    0.0000 C   0  0
   18.2406  -17.6344    0.0000 C   0  0
   17.0793  -18.3858    0.0000 S   0  0
   17.4893  -19.7519    0.0000 C   0  0
   18.8553  -19.7519    0.0000 N   0  0
   20.4946  -16.4049    0.0000 N   0  0
   26.5738  -22.9621    0.0000 C   0  0
   27.7351  -23.6453    0.0000 O   0  0
   25.3444  -23.6453    0.0000 O   0  0
   16.6695  -20.8447    0.0000 N   0  0
   28.9216  -22.9729    0.0000 C   0  0
   30.0712  -23.6493    0.0000 O   0  0
   31.2486  -22.9822    0.0000 C   0  0
   32.4405  -23.6837    0.0000 C   0  0
   31.1900  -21.5941    0.0000 O   0  0
   33.6235  -24.3667    0.0000 C   0  0
   31.7414  -24.8826    0.0000 C   0  0
   33.1175  -22.5232    0.0000 C   0  0
   21.7255  -15.7008    0.0000 O   0  0
   21.7255  -14.3049    0.0000 C   0  0
   21.2098  -22.8295    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 20 33  1  0
 33 34  1  0
M  END
> <Source_Id>
C13089

> <Synonyms>
Cefetamet pivoxil hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefetamet pivoxil hydrochloride

> <Canonical_Smiles>
Cl.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C)\c3csc(N)n3

> <MMDid>
9440

> <Molecular_Formula>
C20H26ClN5O7S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.09621971

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   25.9935  -19.6105    0.0000 C   0  0
   27.1960  -18.8878    0.0000 C   0  0
   27.2397  -17.4827    0.0000 C   0  0
   26.0147  -16.8062    0.0000 C   0  0
   24.8123  -17.5289    0.0000 C   0  0
   24.7649  -18.9281    0.0000 C   0  0
   23.5959  -16.8530    0.0000 C   0  0
   23.6196  -15.4531    0.0000 C   0  0
   22.4002  -14.7724    0.0000 C   0  0
   22.3801  -13.3760    0.0000 C   0  0
   21.1608  -12.6953    0.0000 C   0  0
   19.9616  -13.4108    0.0000 C   0  0
   19.9817  -14.8071    0.0000 C   0  0
   21.2010  -15.4880    0.0000 C   0  0
   24.8236  -14.7330    0.0000 C   0  0
   22.3924  -17.5742    0.0000 C   0  0
   18.7366  -12.7269    0.0000 O   0  0
   28.4235  -19.5672    0.0000 O   0  0
   26.0491  -15.4157    0.0000 C   0  0
   21.1662  -16.8928    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  1  0
  1  2  2  0
  7 16  1  0
  7  8  1  0
 12 17  1  0
  2  3  1  0
  2 18  1  0
  8  9  1  0
 15 19  1  0
  3  4  2  0
 16 20  1  0
M  END
> <Source_Id>
C13101
D01641

> <Synonyms>
Hexestrol
 Exestrol
Hexestrol (JAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hexestrol

> <Canonical_Smiles>
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9441

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.4981  -15.2421    0.0000 N   0  3
   19.4915  -16.5658    0.0000 O   0  0
   18.5553  -14.2993    0.0000 O   0  5
   20.8405  -14.3742    0.0000 O   0  0
   20.6348  -17.2278    0.0000 Bi  0  0
   21.7820  -16.5673    0.0000 O   0  0
   22.9277  -17.2304    0.0000 N   0  3
   24.4069  -16.5699    0.0000 O   0  5
   22.9261  -18.5543    0.0000 O   0  0
   20.6722  -18.5516    0.0000 O   0  0
   19.1465  -19.2077    0.0000 N   0  3
   18.0033  -18.5400    0.0000 O   0  0
   19.1395  -20.5307    0.0000 O   0  5
  6  7  1  0
  1  4  2  0
  7  8  1  0
  7  9  1  0
  2  5  1  0
  5 10  1  0
  1  3  1  0
 10 11  1  0
  6  5  1  0
 11 12  2  0
  1  2  1  0
 11 13  1  0
M  CHG  6   1   1   3  -1   7   1   8  -1  11   1  13  -1
M  END
> <Source_Id>
C13102

> <Synonyms>
Bismuth subnitrate
 Bismuth hydroxide nitrate oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bismuth subnitrate

> <Canonical_Smiles>
O[NH+]([O-])O[Bi](O[N+](=O)[O-])O[N+](=O)[O-]

> <MMDid>
9442

> <Molecular_Formula>
BiH2N3O9

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.95949

$$$$

  SciTegic01210910582D

 49 51  0  0  1  0            999 V2000
   22.3794  -20.8523    0.0000 C   0  0  2  0  0  0
   23.4723  -21.4916    0.0000 C   0  0  1  0  0  0
   21.2910  -21.4916    0.0000 O   0  0
   22.3794  -19.5968    0.0000 C   0  0  2  0  0  0
   24.5771  -20.8523    0.0000 C   0  0  2  0  0  0
   23.4723  -22.7540    0.0000 N   0  0
   20.2038  -22.1201    0.0000 C   0  0  1  0  0  0
   23.4723  -18.9685    0.0000 O   0  0
   24.5771  -19.5968    0.0000 C   0  0  1  0  0  0
   25.6712  -21.4916    0.0000 O   0  0
   24.5660  -23.3811    0.0000 C   0  0
   22.3850  -23.3811    0.0000 C   0  0
   20.2038  -23.3755    0.0000 C   0  0
   19.0988  -21.4916    0.0000 O   0  0
   26.7813  -17.0281    0.0000 O   0  0
   19.0988  -24.0148    0.0000 C   0  0  1  0  0  0
   18.0058  -22.1201    0.0000 C   0  0  2  0  0  0
   23.4113  -13.4171    0.0000 C   0  0  1  0  0  0
   18.0058  -23.3755    0.0000 C   0  0  2  0  0  0
   18.2466  -25.2204    0.0000 C   0  0
   19.9854  -25.3774    0.0000 O   0  0
   16.9230  -21.4916    0.0000 C   0  0
   23.4058  -12.1215    0.0000 C   0  0  2  0  0  0
   22.2952  -14.0733    0.0000 C   0  0  2  0  0  0
   16.9230  -24.0148    0.0000 O   0  0
   22.2784  -11.4876    0.0000 C   0  0
   24.4874  -11.4820    0.0000 C   0  0
   22.3007  -15.4361    0.0000 C   0  0  1  0  0  0
   21.1491  -13.4505    0.0000 O   0  0
   22.2784  -10.2155    0.0000 C   0  0  2  0  0  0
   25.5869  -12.1049    0.0000 C   0  0
   21.1734  -16.0193    0.0000 C   0  0
   21.1678   -9.5872    0.0000 C   0  0  2  0  0  0
   23.3657   -9.5817    0.0000 C   0  0
   26.6741  -11.4654    0.0000 O   0  0
   20.0291  -15.3855    0.0000 C   0  0
   20.0805  -10.2155    0.0000 C   0  0
   21.1678   -8.3325    0.0000 O   0  0
   18.8864  -16.0138    0.0000 O   0  0
   20.0291  -14.1234    0.0000 O   0  0
   20.0805  -11.4876    0.0000 C   0  0
   17.8057  -15.2821    0.0000 C   0  0  1  0  0  0
   18.9643  -12.1215    0.0000 C   0  0
   17.7890  -14.0407    0.0000 C   0  0
   16.6484  -15.9346    0.0000 C   0  0
   18.9941  -13.4468    0.0000 C   0  0
   21.1155  -12.1941    0.0000 C   0  0
   23.4482  -16.0974    0.0000 O   0  0
   21.2926  -18.9680    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
M  END
> <Source_Id>
C13103

> <Synonyms>
Leucomycin V

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin V

> <Canonical_Smiles>
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C

> <MMDid>
9443

> <Molecular_Formula>
C35H59NO13

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.398644

$$$$

  SciTegic01210910582D

 26 22  0  0  0  0            999 V2000
   16.0946  -10.0800    0.0000 O   0  0
   17.3070  -12.1800    0.0000 O   0  5
   18.5195  -11.4800    0.0000 C   0  0
   18.5195  -10.0800    0.0000 C   0  0
   17.3070   -9.3800    0.0000 C   0  0
   19.7319  -12.1800    0.0000 C   0  0
   20.9444  -11.4800    0.0000 C   0  0
   20.9444  -10.0800    0.0000 C   0  0
   19.7319   -9.3800    0.0000 C   0  0
   22.1460  -12.1738    0.0000 N   0  0
   17.3070   -7.9801    0.0000 O   0  5
   14.3500   -9.0300    0.0000 O   0  5
   14.8400  -13.0200    0.0000 O   0  0
    7.4200  -10.0800    0.0000 C   0  0
    7.4200  -11.4800    0.0000 C   0  0
    8.6324  -12.1800    0.0000 C   0  0
    9.8449  -11.4800    0.0000 C   0  0
    9.8449  -10.0800    0.0000 C   0  0
    8.6324   -9.3800    0.0000 C   0  0
   11.0573  -12.1800    0.0000 C   0  0
   12.2697  -11.4800    0.0000 O   0  0
   11.0573   -9.3800    0.0000 O   0  5
    6.2076   -9.3800    0.0000 N   0  0
   11.0573  -13.5800    0.0000 O   0  5
   13.6500  -10.7800    0.0000 Al  0  1
   25.9700   -9.9400    0.0000 Ca  0  2
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
  5 11  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
 20 21  2  0
 18 22  1  0
 14 23  1  0
 20 24  1  0
M  CHG  7   2  -1  11  -1  12  -1  22  -1  24  -1  25   3  26   2
M  STY  1   1 GEN
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 10  16  17  18  19  20  21  22  23  24  25
M  SDI   1  4    4.4800  -14.1400    4.4800   -6.0200
M  SDI   1  4   24.0800   -6.0200   24.0800  -14.1400
M  END
> <Source_Id>
C13104

> <Synonyms>
Aluminoparaaminosalicylate calcium
 Alumino-p-aminosalicylic acid calcium salt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aluminoparaaminosalicylate calcium

> <Canonical_Smiles>
O.[OH-].[Al+3].[Ca+2].Nc1ccc(C(=O)[O-])c([O-])c1.Nc2ccc(C(=O)[O-])c([O-])c2

> <MMDid>
9444

> <Molecular_Formula>
C14H13AlCaN2O8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.01132264

$$$$

  SciTegic01210910582D

 31 28  0  0  0  0            999 V2000
   13.4013  -17.0337    0.0000 O   0  5
   14.0905  -18.2436    0.0000 C   0  0
   15.4839  -18.2481    0.0000 C   0  0
   16.1878  -17.0426    0.0000 N   0  0
   19.6709  -18.2647    0.0000 C   0  0
   21.0705  -18.2647    0.0000 C   0  0
   21.7740  -17.0514    0.0000 O   0  0
   18.9746  -17.0514    0.0000 N   0  0
   15.4846  -13.0300    0.0000 C   0  0
   21.7939  -14.2503    0.0000 O   0  5
   21.0904  -13.0371    0.0000 C   0  0
   19.6908  -13.0371    0.0000 C   0  0
   18.9945  -14.2503    0.0000 N   0  0
   20.1912  -16.3613    0.0000 C   0  0
   20.1981  -14.9617    0.0000 C   0  0
   16.8771  -18.2525    0.0000 C   0  0
   18.2705  -18.2569    0.0000 C   0  0
   14.9719  -14.9467    0.0000 C   0  0
   14.9719  -16.3463    0.0000 C   0  0
   21.7939  -11.8240    0.0000 O   0  0
   21.7740  -19.4779    0.0000 O   0  5
   13.3903  -19.4546    0.0000 O   0  0
   18.2840  -13.0297    0.0000 C   0  0
   16.8842  -13.0320    0.0000 C   0  0
   13.7590  -14.2428    0.0000 O   0  0
   16.1899  -14.2465    0.0000 N   0  0
   15.8924  -12.0379    0.0000 N   0  0
   17.8760  -12.0379    0.0000 O   0  0
   14.4928  -12.0379    0.0000 C   0  0
   25.1279  -15.8785    0.0000 Gd  0  1
   29.6223  -15.8714    0.0000 O   0  0
  4 16  1  0
 16 17  1  0
 17  8  1  0
 26  9  1  0
 18 19  1  0
 19  4  1  0
 26 18  1  0
  2  3  1  0
  5  6  1  0
 11 20  2  0
  6  7  2  0
  6 21  1  0
  8  5  1  0
  2 22  2  0
 10 11  1  0
 11 12  1  0
 13 23  1  0
 23 24  1  0
 18 25  2  0
 12 13  1  0
  3  4  1  0
 24 27  1  0
  8 14  1  0
 24 28  2  0
 14 15  1  0
 27 29  1  0
 15 13  1  0
  1  2  1  0
M  CHG  4   1  -1  10  -1  21  -1  30   3
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1  31
M  SMT   1 x
M  SDI   1  4   27.7900  -17.2200   27.7900  -14.8400
M  SDI   1  4   30.5200  -14.8400   30.5200  -17.2200
M  END
> <Source_Id>
C13106
DB00225

> <Synonyms>
Gadodiamide hydrate
 Gadodiamide
Gadodiamide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Gadodiamide hydrate

> <Canonical_Smiles>
O.[Gd+3].CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-]

> <MMDid>
9445

> <Molecular_Formula>
C16H28GdN5O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.112806

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   28.3306  -36.1582    0.0000 C   0  0
   28.6501  -35.0172    0.0000 C   0  0
   29.4716  -35.8843    0.0000 C   0  0  2  0  0  0
   29.7911  -34.7434    0.0000 C   0  0  1  0  0  0
   28.5589  -33.4655    0.0000 N   0  3
   31.2971  -35.8843    0.0000 C   0  0
   31.0233  -34.7434    0.0000 C   0  0
   32.3012  -36.4320    0.0000 C   0  0
   33.3509  -37.2991    0.0000 O   0  0
   34.5375  -37.2991    0.0000 C   0  0
   35.1308  -36.2494    0.0000 C   0  0  1  0  0  0
   35.1308  -38.3944    0.0000 O   0  0
   36.3175  -36.2494    0.0000 C   0  0
   34.5375  -35.2453    0.0000 C   0  0
   35.1308  -34.1957    0.0000 O   0  0
   37.0052  -37.4410    0.0000 C   0  0
   38.3684  -37.4413    0.0000 C   0  0
   39.0503  -36.2608    0.0000 C   0  0
   38.3627  -35.0692    0.0000 C   0  0
   36.9994  -35.0689    0.0000 C   0  0
   27.8294  -32.3124    0.0000 C   0  0
   27.3618  -34.0621    0.0000 C   0  0
   32.2610  -32.4960    0.0000 Br  0  5
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  6
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
  5 22  1  0
M  CHG  2   5   1  23  -1
M  END
> <Source_Id>
C13109

> <Synonyms>
Hyoscyamine methylbromide
 Atropine methobromide
 Atropine methylbromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hyoscyamine methylbromide

> <Canonical_Smiles>
[Br-].C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

> <MMDid>
9446

> <Molecular_Formula>
C18H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.1096066

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   28.2465  -15.2155    0.0000 C   0  0  2  0  0  0
   28.2465  -16.6197    0.0000 C   0  0
   29.6507  -16.6197    0.0000 N   0  0
   29.6507  -15.2155    0.0000 C   0  0  2  0  0  0
   30.9846  -17.0409    0.0000 C   0  0  2  0  0  0
   31.8270  -15.9175    0.0000 C   0  0
   30.9846  -14.7941    0.0000 S   0  0
   32.8100  -16.9004    0.0000 C   0  0
   32.8100  -14.9345    0.0000 C   0  0
   31.4761  -18.3747    0.0000 C   0  0
   32.8800  -18.3747    0.0000 O   0  5
   30.6334  -19.4980    0.0000 O   0  0
   27.0530  -14.5133    0.0000 N   0  0
   25.8595  -15.2155    0.0000 C   0  0
   27.0530  -17.3216    0.0000 O   0  0
   25.8595  -16.6197    0.0000 O   0  0
   24.6406  -14.5182    0.0000 C   0  0
   23.4487  -15.2132    0.0000 O   0  0
   22.2358  -14.5128    0.0000 C   0  0
   24.6346  -13.1539    0.0000 C   0  0
   22.2355  -13.0841    0.0000 C   0  0
   21.0235  -12.3846    0.0000 C   0  0
   19.8119  -13.0845    0.0000 C   0  0
   19.8121  -14.5133    0.0000 C   0  0
   21.0240  -15.2127    0.0000 C   0  0
   25.8449  -12.4480    0.0000 C   0  0
   34.3536  -18.4014    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 25  1  0
 20 26  1  0
M  CHG  2  11  -1  27   1
M  END
> <Source_Id>
C13110

> <Synonyms>
Propicillin potassium
 Brocillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propicillin potassium

> <Canonical_Smiles>
[K+].CCC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-]

> <MMDid>
9447

> <Molecular_Formula>
C18H21KN2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.0808259

$$$$

  SciTegic01210910582D

 17 18  0  0  1  0            999 V2000
   25.2357  -19.9363    0.0000 Cl  0  0
   19.6746  -15.3163    0.0000 O   0  0
   18.5383  -16.1428    0.0000 C   0  0  1  0  0  0
   18.9741  -17.4743    0.0000 C   0  0  2  0  0  0
   20.8111  -16.1428    0.0000 C   0  0  2  0  0  0
   20.3780  -17.4757    0.0000 C   0  0  1  0  0  0
   21.5118  -18.2997    0.0000 O   0  0
   22.2126  -16.1428    0.0000 N   0  0
   22.6382  -17.4763    0.0000 C   0  0
   24.0059  -17.7744    0.0000 N   0  0
   24.9480  -16.7391    0.0000 C   0  0
   24.5223  -15.4057    0.0000 C   0  0
   23.2481  -15.1075    0.0000 C   0  0
   17.2054  -15.7117    0.0000 C   0  0
   16.1656  -16.6504    0.0000 O   0  0
   18.1513  -18.6081    0.0000 O   0  0
   26.3166  -17.0374    0.0000 N   0  0
  4  6  1  0
  5  2  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5  6  1  0
  3 14  1  1
  6  7  1  1
 14 15  1  0
  7  9  1  0
  4 16  1  6
  5  8  1  0
 11 17  2  0
  2  3  1  0
  3  4  1  0
M  END
> <Source_Id>
C13112

> <Synonyms>
Ancitabin hydrochloride
 Cyclocytidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ancitabin hydrochloride

> <Canonical_Smiles>
Cl.OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O

> <MMDid>
9448

> <Molecular_Formula>
C9H12ClN3O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.05163471

$$$$

  SciTegic01210910582D

 72 68  0  0  1  0            999 V2000
   13.3697  -17.3684    0.0000 N   0  0
   14.3571  -16.7968    0.0000 C   0  0
   15.3445  -17.3626    0.0000 C   0  0
   16.3318  -16.7910    0.0000 C   0  0
   17.3192  -17.3569    0.0000 C   0  0  1  0  0  0
   18.3066  -16.7853    0.0000 N   0  0
   19.2940  -17.3511    0.0000 C   0  0
   20.2813  -16.7795    0.0000 C   0  0
   14.3546  -15.6535    0.0000 O   0  0
   19.2965  -18.4944    0.0000 O   0  0
   17.3217  -18.5002    0.0000 C   0  0
   16.3330  -19.0739    0.0000 O   0  0
   18.3131  -19.0696    0.0000 O   0  5
   24.5889  -17.5185    0.0000 Al  0  1
   26.1364  -16.1919    0.0000 O   0  5
   26.2064  -18.7635    0.0000 O   0  5
   27.6951  -17.4988    0.0000 Al  0  1
   29.2371  -16.1746    0.0000 O   0  5
   29.3272  -18.7177    0.0000 O   0  5
   30.7845  -17.4839    0.0000 Al  0  1
   13.3697  -17.3684    0.0000 N   0  0
   14.3571  -16.7968    0.0000 C   0  0
   15.3445  -17.3626    0.0000 C   0  0
   16.3318  -16.7910    0.0000 C   0  0
   17.3192  -17.3569    0.0000 C   0  0  1  0  0  0
   18.3066  -16.7853    0.0000 N   0  0
   19.2940  -17.3511    0.0000 C   0  0
   20.2813  -16.7795    0.0000 C   0  0
   19.2965  -18.4944    0.0000 O   0  0
   17.3217  -18.5002    0.0000 C   0  0
   16.3330  -19.0739    0.0000 O   0  0
   18.3131  -19.0696    0.0000 O   0  5
   14.3546  -15.6535    0.0000 O   0  0
   13.3697  -17.3684    0.0000 N   0  0
   14.3571  -16.7968    0.0000 C   0  0
   15.3445  -17.3626    0.0000 C   0  0
   16.3318  -16.7910    0.0000 C   0  0
   17.3192  -17.3569    0.0000 C   0  0  1  0  0  0
   18.3066  -16.7853    0.0000 N   0  0
   19.2940  -17.3511    0.0000 C   0  0
   20.2813  -16.7795    0.0000 C   0  0
   19.2965  -18.4944    0.0000 O   0  0
   17.3217  -18.5002    0.0000 C   0  0
   16.3330  -19.0739    0.0000 O   0  0
   18.3131  -19.0696    0.0000 O   0  5
   14.3546  -15.6535    0.0000 O   0  0
   13.3697  -17.3684    0.0000 N   0  0
   14.3571  -16.7968    0.0000 C   0  0
   15.3445  -17.3626    0.0000 C   0  0
   16.3318  -16.7910    0.0000 C   0  0
   17.3192  -17.3569    0.0000 C   0  0  1  0  0  0
   18.3066  -16.7853    0.0000 N   0  0
   19.2940  -17.3511    0.0000 C   0  0
   20.2813  -16.7795    0.0000 C   0  0
   19.2965  -18.4944    0.0000 O   0  0
   17.3217  -18.5002    0.0000 C   0  0
   16.3330  -19.0739    0.0000 O   0  0
   18.3131  -19.0696    0.0000 O   0  5
   14.3546  -15.6535    0.0000 O   0  0
   13.3697  -17.3684    0.0000 N   0  0
   14.3571  -16.7968    0.0000 C   0  0
   15.3445  -17.3626    0.0000 C   0  0
   16.3318  -16.7910    0.0000 C   0  0
   17.3192  -17.3569    0.0000 C   0  0  1  0  0  0
   18.3066  -16.7853    0.0000 N   0  0
   19.2940  -17.3511    0.0000 C   0  0
   20.2813  -16.7795    0.0000 C   0  0
   19.2965  -18.4944    0.0000 O   0  0
   17.3217  -18.5002    0.0000 C   0  0
   16.3330  -19.0739    0.0000 O   0  0
   18.3131  -19.0696    0.0000 O   0  5
   14.3546  -15.6535    0.0000 O   0  0
 15 17  1  0
 17 16  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 19  1  0
 14 15  1  0
 14 16  1  0
  5  6  1  1
  6  7  1  0
  2  3  1  0
  7  8  1  0
  2  9  2  0
  3  4  1  0
  7 10  2  0
  5 11  1  0
  4  5  1  0
 11 12  2  0
  1  2  1  0
 11 13  1  0
 25 26  1  1
 26 27  1  0
 22 23  1  0
 27 28  1  0
 22 33  2  0
 23 24  1  0
 27 29  2  0
 25 30  1  0
 24 25  1  0
 30 31  2  0
 21 22  1  0
 30 32  1  0
 38 39  1  1
 39 40  1  0
 35 36  1  0
 40 41  1  0
 35 46  2  0
 36 37  1  0
 40 42  2  0
 38 43  1  0
 37 38  1  0
 43 44  2  0
 34 35  1  0
 43 45  1  0
 51 52  1  1
 52 53  1  0
 48 49  1  0
 53 54  1  0
 48 59  2  0
 49 50  1  0
 53 55  2  0
 51 56  1  0
 50 51  1  0
 56 57  2  0
 47 48  1  0
 56 58  1  0
 64 65  1  1
 65 66  1  0
 61 62  1  0
 66 67  1  0
 61 72  2  0
 62 63  1  0
 66 68  2  0
 64 69  1  0
 63 64  1  0
 69 70  2  0
 60 61  1  0
 69 71  1  0
M  CHG  8  13  -1  14   3  15  -1  16  -1  17   3  18  -1  19  -1  20   3
M  CHG  4  32  -1  45  -1  58  -1  71  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  21  22
M  SAL   1 15  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
M  SAL   1 15  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
M  SAL   1 15  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
M  SAL   1  5  68  69  70  71  72
M  SPA   1 13   1   2   3   4   5   6   7   8  10  11  12  13   9
M  SMT   1 5
M  SDI   1  4   11.9000  -19.8800   11.9000  -14.9100
M  SDI   1  4   21.5600  -14.9100   21.5600  -19.8800
M  END
> <Source_Id>
C13121

> <Synonyms>
Transferred to D01660 ///

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Transferred to D01660 ///

> <Canonical_Smiles>
CC(=O)N[C@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@H](CCC(=O)N)C(=O)[O-].CC(=O)N[C@H](CCC(=O)N)C(=O)[O-].[O-]1[Al+3][O-][Al+3]12[O-][Al+3][O-]2

> <MMDid>
9449

> <Molecular_Formula>
C35H55Al3N10O24

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
10

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
3

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1080.28369032

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   23.2418  -13.3982    0.0000 C   0  0
   24.4535  -14.1006    0.0000 C   0  0
   24.4494  -15.5036    0.0000 C   0  0
   23.2374  -16.1980    0.0000 N   0  0
   22.0259  -15.4956    0.0000 C   0  0
   22.0264  -14.0987    0.0000 N   0  0
   25.6679  -13.4032    0.0000 Br  0  0
   23.2437  -11.9977    0.0000 O   0  0
   20.8124  -16.1944    0.0000 N   0  0
   25.6307  -16.1900    0.0000 C   0  0
   25.6267  -17.5700    0.0000 C   0  0
   26.8371  -18.2735    0.0000 C   0  0
   28.0515  -17.5770    0.0000 C   0  0
   28.0555  -16.1970    0.0000 C   0  0
   26.8451  -15.4935    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  8  2  0
  5  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
M  END
> <Source_Id>
C13127

> <Synonyms>
Bropirimine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bropirimine

> <Canonical_Smiles>
NC1=NC(=O)C(=C(N1)c2ccccc2)Br

> <MMDid>
9450

> <Molecular_Formula>
C10H8BrN3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.9850746

$$$$

  SciTegic01210910582D

 51 55  0  0  1  0            999 V2000
   37.8942  -15.4865    0.0000 C   0  0
   36.6848  -16.1779    0.0000 C   0  0
   39.0974  -16.1779    0.0000 C   0  0
   37.8535  -14.0968    0.0000 S   0  0
   36.6848  -17.5673    0.0000 C   0  0
   39.0974  -17.5673    0.0000 C   0  0
   36.4637  -14.0968    0.0000 O   0  0
   39.2489  -14.0968    0.0000 O   0  0
   37.8477  -12.7073    0.0000 O   0  0
   37.8942  -18.2774    0.0000 C   0  0
   37.8999  -19.6671    0.0000 C   0  0
   32.2417  -16.5642    0.0000 N   0  0
   32.2360  -15.1768    0.0000 C   0  0  1  0  0  0
   30.9239  -17.0006    0.0000 C   0  0  2  0  0  0
   33.6116  -16.5642    0.0000 C   0  0
   33.6116  -15.1768    0.0000 C   0  0
   30.9182  -14.7536    0.0000 S   0  0
   30.1117  -15.8798    0.0000 C   0  0
   29.9378  -17.9806    0.0000 C   0  0
   34.6047  -17.5457    0.0000 O   0  0
   28.9041  -15.1596    0.0000 C   0  0
   28.7650  -16.2336    0.0000 C   0  0
   28.5852  -17.6152    0.0000 O   0  0
   30.2935  -19.3218    0.0000 O   0  0
   18.0070  -15.1308    0.0000 C   0  0
   16.7923  -14.4424    0.0000 C   0  0  1  0  0  0
   18.0349  -16.4273    0.0000 O   0  0
   15.6079  -15.1501    0.0000 C   0  0
   16.7787  -13.0371    0.0000 N   0  0
   15.6043  -16.5538    0.0000 C   0  0
   14.3970  -14.4486    0.0000 C   0  0
   14.3884  -17.2563    0.0000 C   0  0
   13.2316  -15.1443    0.0000 C   0  0
   13.2216  -16.5499    0.0000 C   0  0
   19.2048  -14.4301    0.0000 N   0  0
   21.8261  -16.5642    0.0000 N   0  0
   21.8319  -15.1768    0.0000 C   0  0  1  0  0  0
   23.1440  -17.0006    0.0000 C   0  0  2  0  0  0
   20.4561  -16.5642    0.0000 C   0  0
   20.4561  -15.1768    0.0000 C   0  0  1  0  0  0
   23.1498  -14.7536    0.0000 S   0  0
   23.9559  -15.8798    0.0000 C   0  0
   24.1299  -17.9806    0.0000 C   0  0
   19.4631  -17.5457    0.0000 O   0  0
   25.1636  -15.1596    0.0000 C   0  0
   25.3028  -16.2336    0.0000 C   0  0
   25.4826  -17.6152    0.0000 O   0  0
   27.0373  -18.3067    0.0000 C   0  0
   23.7740  -19.3218    0.0000 O   0  0
   29.7114  -14.0556    0.0000 O   0  0
   30.9097  -13.3618    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
  6 10  2  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 26 29  1  1
 28 30  1  0
 28 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
 33 34  2  0
 25 35  1  0
 13 16  1  6
 13 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 15 16  1  0
 17 18  1  0
 12 13  1  0
 12 14  1  0
 37 40  1  0
 37 41  1  1
 38 42  1  0
 38 43  1  6
 39 44  2  0
 42 45  1  0
 42 46  1  0
 43 47  1  0
 47 48  1  0
 39 40  1  0
 41 42  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 40 35  1  1
 12 15  1  0
 43 49  2  0
 48 23  1  0
 17 50  2  0
 19 24  2  0
 17 51  2  0
M  END
> <Source_Id>
C13129

> <Synonyms>
Sultamicillin tosilate
 Sultamicillin tosylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sultamicillin tosilate

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)O.CC2(C)S[C@@H]3[C@H](NC(=O)[C@H](N)c4ccccc4)C(=O)N3[C@H]2C(=O)OCOC(=O)[C@@H]5N6[C@@H](CC6=O)S(=O)(=O)C5(C)C

> <MMDid>
9451

> <Molecular_Formula>
C32H38N4O12S3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.164839

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   25.6571  -17.0466    0.0000 C   0  0
   26.8720  -16.3393    0.0000 O   0  0
   24.4469  -16.3393    0.0000 C   0  0
   28.0809  -17.0466    0.0000 C   0  0
   23.2381  -17.0408    0.0000 O   0  0
   22.0291  -16.3333    0.0000 C   0  0
   20.8259  -17.0349    0.0000 C   0  0
   22.0234  -14.9372    0.0000 O   0  0
   19.6114  -16.3276    0.0000 C   0  0
   20.8319  -18.4368    0.0000 C   0  0
   18.4024  -17.0349    0.0000 C   0  0
   19.6171  -19.1312    0.0000 N   0  0
   18.4024  -18.4368    0.0000 C   0  0
   29.2964  -16.3544    0.0000 C   0  0
   30.5036  -17.0607    0.0000 C   0  0
   31.7189  -16.3683    0.0000 C   0  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  4 14  1  0
  1  2  1  0
 14 15  1  0
  1  3  1  0
 15 16  1  0
M  END
> <Source_Id>
C13138
D01677

> <Synonyms>
beta-Butoxyethyl nicotinate
 Nicoboxil
beta-Butoxyethyl nicotinate (JAN)
 Nicoboxil (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
beta-Butoxyethyl nicotinate

> <Canonical_Smiles>
CCCCOCCOC(=O)c1cccnc1

> <MMDid>
9452

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   24.9759  -19.0358    0.0000 Ca  0  0
   26.7259  -19.0358    0.0000 O   0  0
  1  2  2  0
M  END
> <Source_Id>
C13140

> <Synonyms>
Calcium oxide
 Lime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcium oxide

> <Canonical_Smiles>
O=[Ca]

> <MMDid>
9453

> <Molecular_Formula>
CaO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
55.9575062

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   28.9497  -23.6697    0.0000 Na  0  3
   30.2971  -20.3672    0.0000 C   0  0  2  0  0  0
   30.7144  -21.7032    0.0000 C   0  0
   32.1155  -21.7188    0.0000 C   0  0
   32.5633  -20.3912    0.0000 C   0  0
   31.4390  -19.5551    0.0000 O   0  0
   26.7080  -18.2757    0.0000 C   0  0  2  0  0  0
   26.7080  -19.6767    0.0000 N   0  0
   27.8990  -20.3772    0.0000 C   0  0
   29.0899  -19.6767    0.0000 C   0  0
   29.0899  -18.2757    0.0000 C   0  0
   27.8990  -17.5751    0.0000 S   0  0
   25.3071  -18.2757    0.0000 C   0  0  1  0  0  0
   25.3071  -19.6767    0.0000 C   0  0
   24.0460  -17.5751    0.0000 N   0  0
   22.8552  -18.2757    0.0000 C   0  0
   22.8552  -19.6767    0.0000 O   0  0
   24.0460  -20.3772    0.0000 O   0  0
   21.6642  -17.5751    0.0000 C   0  0
   20.4033  -18.2757    0.0000 C   0  0
   19.3525  -17.4349    0.0000 C   0  0
   18.1616  -18.2056    0.0000 S   0  0
   18.5820  -19.6067    0.0000 C   0  0
   19.9829  -19.6067    0.0000 N   0  0
   21.6642  -16.1740    0.0000 N   0  0
   27.8990  -21.7783    0.0000 C   0  0
   29.0899  -22.4789    0.0000 O   0  5
   26.6381  -22.4789    0.0000 O   0  0
   17.7413  -20.7274    0.0000 N   0  0
   22.8551  -15.4924    0.0000 O   0  0
   22.8551  -14.0924    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  7 12  1  1
  7 13  1  0
 13 14  1  0
  8 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  2  0
 14 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 19 25  2  0
  9 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
  2 10  1  1
 25 30  1  0
 30 31  1  0
M  CHG  2   1   1  27  -1
M  END
> <Source_Id>
C13142

> <Synonyms>
Cefovecin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefovecin sodium

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])[C@@H]3CCCO3)\c4csc(N)n4

> <MMDid>
9454

> <Molecular_Formula>
C17H18N5NaO6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.059622

$$$$

  SciTegic01210910582D

 35 37  0  0  1  0            999 V2000
   24.9537  -19.5120    0.0000 C   0  0  2  0  0  0
   24.9537  -20.9041    0.0000 N   0  0
   26.1594  -21.6001    0.0000 C   0  0
   27.3650  -20.9041    0.0000 C   0  0
   27.3650  -19.5120    0.0000 C   0  0
   26.1594  -18.8159    0.0000 S   0  0
   23.5614  -19.5120    0.0000 C   0  0  1  0  0  0
   23.5614  -20.9041    0.0000 C   0  0
   22.3560  -18.8159    0.0000 N   0  0
   21.1503  -19.5120    0.0000 C   0  0
   21.1503  -20.9041    0.0000 O   0  0
   22.3560  -21.6001    0.0000 O   0  0
   19.9446  -18.8159    0.0000 C   0  0
   28.5892  -21.6113    0.0000 C   0  0
   18.7197  -19.5235    0.0000 C   0  0
   17.5869  -18.6913    0.0000 C   0  0
   16.4406  -19.5101    0.0000 S   0  0
   16.8651  -20.9232    0.0000 C   0  0
   18.2735  -20.9347    0.0000 N   0  0
   19.9445  -17.4024    0.0000 N   0  0
   26.1594  -23.0090    0.0000 C   0  0
   27.3757  -23.7112    0.0000 O   0  5
   24.9448  -23.7104    0.0000 O   0  0
   29.7630  -20.9343    0.0000 S   0  0
   30.9662  -21.6297    0.0000 C   0  0
   32.1514  -20.9463    0.0000 C   0  0
   32.1514  -19.5454    0.0000 C   0  0
   33.4836  -21.3792    0.0000 O   0  0
   34.3069  -20.2458    0.0000 C   0  0
   33.4836  -19.1126    0.0000 C   0  0
   16.0597  -22.0540    0.0000 N   0  0
   30.9659  -23.0147    0.0000 O   0  0
   21.1487  -16.7072    0.0000 O   0  0
   21.1487  -15.3072    0.0000 C   0  0
   28.8394  -23.6595    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 27 30  1  0
 18 31  1  0
 25 32  2  0
 20 33  1  0
 33 34  1  0
M  CHG  2  22  -1  35   1
M  END
> <Source_Id>
C13143

> <Synonyms>
Ceftiofur sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ceftiofur sodium

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC(=O)c3occc3)\c4csc(N)n4

> <MMDid>
9455

> <Molecular_Formula>
C19H16N5NaO7S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.010958

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   27.9407  -15.9650    0.0000 N   0  0
   28.3784  -17.2956    0.0000 C   0  0
   29.0787  -15.1304    0.0000 C   0  0
   26.7152  -15.2764    0.0000 C   0  0
   29.7790  -17.2956    0.0000 N   0  0
   30.2167  -15.9650    0.0000 C   0  0
   25.5830  -16.0000    0.0000 C   0  0
   25.5364  -17.4063    0.0000 C   0  0
   24.2816  -15.3171    0.0000 C   0  0
   24.3283  -18.1243    0.0000 C   0  0
   23.1262  -16.0408    0.0000 C   0  0
   23.1145  -17.4414    0.0000 C   0  0
   21.9065  -18.1591    0.0000 C   0  0
   20.6889  -17.4763    0.0000 C   0  0
   19.4884  -18.1895    0.0000 C   0  0
   18.2705  -17.5064    0.0000 O   0  0
   19.4359  -19.5855    0.0000 O   0  0
   29.4826  -19.4488    0.0000 Cl  0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
  5  6  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  1  3  1  0
 15 17  2  0
  1  4  1  0
M  END
> <Source_Id>
C13144

> <Synonyms>
Ozagrel hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ozagrel hydrochloride

> <Canonical_Smiles>
Cl.OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1

> <MMDid>
9456

> <Molecular_Formula>
C13H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.06655571

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.9331  -17.0388    0.0000 C   0  0
   22.9331  -18.3965    0.0000 C   0  0
   24.1088  -19.0754    0.0000 C   0  0
   25.2847  -18.3965    0.0000 C   0  0  2  0  0  0
   25.2847  -17.0388    0.0000 C   0  0  2  0  0  0
   24.1088  -16.3600    0.0000 C   0  0
   26.4605  -19.0754    0.0000 C   0  0
   27.6362  -18.3965    0.0000 C   0  0
   27.6362  -17.0388    0.0000 C   0  0  2  0  0  0
   26.4605  -16.3600    0.0000 C   0  0  2  0  0  0
   28.8121  -16.3600    0.0000 C   0  0  1  0  0  0
   28.8121  -15.0023    0.0000 C   0  0  1  0  0  0
   27.6362  -14.3235    0.0000 C   0  0
   26.4605  -15.0023    0.0000 C   0  0
   21.7573  -19.0754    0.0000 O   0  0
   28.7976  -19.0671    0.0000 O   0  0
   27.6362  -12.9659    0.0000 O   0  0
   25.2847  -15.6812    0.0000 C   0  0
   28.8121  -13.6446    0.0000 C   0  0
   31.1636  -16.3600    0.0000 C   0  0
   31.1636  -15.0023    0.0000 C   0  0
   29.9878  -14.3235    0.0000 C   0  0  2  0  0  0
   29.9878  -12.3548    0.0000 C   0  0  1  0  0  0
   31.1676  -11.6737    0.0000 C   0  0
   28.8160  -11.6782    0.0000 C   0  0
   32.3289  -12.3443    0.0000 C   0  0
   33.4793  -11.6801    0.0000 C   0  0
   34.6351  -12.3476    0.0000 O   0  0
   33.4795  -10.3185    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
  2 15  2  0
  8 16  2  0
 13 17  2  0
  5 18  1  1
 12 19  1  1
 11 20  1  1
 20 21  1  0
 21 22  1  0
 12 22  1  0
 22 23  1  1
 23 24  1  0
 23 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C13154
LMST04010106

> <Synonyms>
Dehydrocholic acid
 3,7,12-Triketo-5beta-cholanoic acid
LMST04010106

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dehydrocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <MMDid>
9457

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910582D

 47 52  0  0  1  0            999 V2000
   21.1205  -15.1100    0.0000 C   0  0  2  0  0  0
   21.1205  -16.3864    0.0000 N   0  0
   22.2146  -14.4262    0.0000 C   0  0  1  0  0  0
   19.9809  -14.4262    0.0000 O   0  0
   21.0750  -13.3081    0.0000 O   0  0
   22.2146  -17.0244    0.0000 C   0  0  2  0  0  0
   18.8412  -16.3864    0.0000 C   0  0
   23.3542  -15.1100    0.0000 N   0  0
   22.2146  -13.1497    0.0000 C   0  0
   18.8412  -15.1100    0.0000 C   0  0  2  0  0  0
   23.3542  -16.3407    0.0000 C   0  0
   17.9752  -17.2524    0.0000 O   0  0
   24.4027  -14.4718    0.0000 C   0  0
   24.4027  -13.1497    0.0000 C   0  0
   17.2457  -14.3806    0.0000 N   0  0
   18.8412  -12.6685    0.0000 C   0  0
   24.4027  -17.0244    0.0000 O   0  0
   15.7870  -15.0643    0.0000 C   0  0
   15.7870  -16.3864    0.0000 C   0  0  2  0  0  0
   14.6475  -14.4262    0.0000 O   0  0
   14.6475  -17.0244    0.0000 C   0  0
   16.8811  -17.0244    0.0000 C   0  0
   14.6475  -18.3009    0.0000 C   0  0  2  0  0  0
   16.8811  -18.3009    0.0000 N   0  0
   13.5534  -18.8935    0.0000 C   0  0
   15.7870  -18.9391    0.0000 C   0  0  2  0  0  0
   18.0207  -18.9391    0.0000 C   0  0
   13.5534  -20.2155    0.0000 C   0  0
   12.4593  -18.3009    0.0000 C   0  0
   15.7870  -20.2155    0.0000 C   0  0
   14.6475  -20.8537    0.0000 C   0  0
   12.4593  -20.8537    0.0000 C   0  0
   11.3653  -18.8935    0.0000 C   0  0
   14.6475  -22.1301    0.0000 C   0  0
   12.4593  -22.1301    0.0000 N   0  0
   11.3653  -20.2155    0.0000 C   0  0
   20.0265  -11.9848    0.0000 C   0  0
   17.7016  -11.9848    0.0000 C   0  0
   22.2230  -18.4096    0.0000 C   0  0
   23.4146  -19.0884    0.0000 C   0  0
   24.5878  -18.4020    0.0000 C   0  0
   23.4234  -20.5093    0.0000 C   0  0
   30.8827  -17.1572    0.0000 S   0  0
   29.5116  -17.1572    0.0000 C   0  0
   32.2538  -17.1572    0.0000 O   0  0
   30.8827  -15.7862    0.0000 O   0  0
   30.8827  -18.5283    0.0000 O   0  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 11 17  2  0
 15 18  1  0
 19 18  1  1
 18 20  2  0
 19 21  1  0
 19 22  1  0
 23 21  1  1
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  6
 28 31  1  0
 28 32  2  0
 29 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 24 26  1  0
 30 31  1  0
 33 36  2  0
 34 35  1  0
 16 37  1  0
 16 38  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  6 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 43 47  2  0
M  END
> <Source_Id>
C13167

> <Synonyms>
Dihydro-alpha-ergocryptine mesylate
 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'- isopropylergotaman-3',6',18-trione monomethanesulphonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydro-alpha-ergocryptine mesylate

> <Canonical_Smiles>
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CS(=O)(=O)O

> <MMDid>
9458

> <Molecular_Formula>
C33H47N5O8S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.314536

$$$$

  SciTegic01210910582D

 50 56  0  0  1  0            999 V2000
   21.2356  -14.4486    0.0000 C   0  0  2  0  0  0
   21.2763  -15.7700    0.0000 N   0  0
   22.3815  -13.7881    0.0000 C   0  0  1  0  0  0
   20.0780  -13.7881    0.0000 O   0  0
   21.2239  -12.4272    0.0000 O   0  0
   22.3698  -16.4365    0.0000 C   0  0  2  0  0  0
   18.9379  -15.7759    0.0000 C   0  0
   23.5218  -14.4546    0.0000 N   0  0
   22.3815  -12.4667    0.0000 C   0  0
   18.9379  -14.4486    0.0000 C   0  0  2  0  0  0
   23.5625  -15.7350    0.0000 C   0  0
   22.3640  -17.7578    0.0000 C   0  0
   17.9907  -16.7113    0.0000 O   0  0
   24.6676  -13.7998    0.0000 C   0  0
   24.6736  -12.4725    0.0000 C   0  0
   17.2483  -13.7119    0.0000 N   0  0
   18.9321  -11.9137    0.0000 C   0  0
   24.6676  -16.4482    0.0000 O   0  0
   23.4984  -18.4244    0.0000 C   0  0
   15.7515  -14.4312    0.0000 C   0  0
   23.4867  -19.7458    0.0000 C   0  0
   24.6442  -17.7695    0.0000 C   0  0
   15.7515  -15.7642    0.0000 C   0  0  2  0  0  0
   14.5997  -13.7704    0.0000 O   0  0
   24.6268  -20.4123    0.0000 C   0  0
   25.7785  -18.4361    0.0000 C   0  0
   14.5938  -16.4190    0.0000 C   0  0
   16.8915  -16.4190    0.0000 C   0  0
   25.7725  -19.7573    0.0000 C   0  0
   14.5938  -17.7461    0.0000 C   0  0  2  0  0  0
   16.8915  -17.7461    0.0000 N   0  0
   13.4479  -18.4011    0.0000 C   0  0
   15.7515  -18.4127    0.0000 C   0  0  2  0  0  0
   18.0433  -18.4127    0.0000 C   0  0
   13.4479  -19.7341    0.0000 C   0  0
   12.3018  -17.7403    0.0000 C   0  0
   15.7398  -19.7458    0.0000 C   0  0
   14.5880  -20.3947    0.0000 C   0  0
   12.2961  -20.3947    0.0000 C   0  0
   11.1561  -18.4011    0.0000 C   0  0
   14.5880  -21.7160    0.0000 C   0  0
   12.2961  -21.7160    0.0000 N   0  0
   11.1561  -19.7341    0.0000 C   0  0
   20.1407  -11.2093    0.0000 C   0  0
   17.7177  -11.2192    0.0000 C   0  0
   30.9734  -16.4227    0.0000 S   0  0
   29.5765  -16.4168    0.0000 C   0  0
   32.3762  -16.4227    0.0000 O   0  0
   30.9676  -15.0258    0.0000 O   0  0
   30.9676  -17.8255    0.0000 O   0  0
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 11 18  2  0
 12 19  1  0
 16 20  1  0
 19 21  2  0
 19 22  1  0
 23 20  1  1
 20 24  2  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
 25 29  2  0
 30 27  1  1
 28 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  6
 35 38  1  0
 35 39  2  0
 36 40  1  0
 38 41  2  0
 39 42  1  0
 39 43  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 26 29  1  0
 31 33  1  0
 37 38  1  0
 40 43  2  0
 41 42  1  0
 17 44  1  0
 17 45  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
 46 47  1  0
 46 48  1  0
 46 49  2  0
 46 50  2  0
M  END
> <Source_Id>
C13168

> <Synonyms>
Dihydroergocristine mesylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroergocristine mesylate

> <Canonical_Smiles>
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O.CS(=O)(=O)O

> <MMDid>
9459

> <Molecular_Formula>
C36H45N5O8S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.298886

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   27.5220  -17.6277    0.0000 C   0  0  1  0  0  0
   27.5220  -16.2581    0.0000 C   0  0  1  0  0  0
   26.3323  -18.3069    0.0000 C   0  0  2  0  0  0
   29.4413  -18.3474    0.0000 O   0  0
   26.3323  -15.5733    0.0000 C   0  0
   28.5551  -15.2658    0.0000 O   0  0
   28.8104  -16.6934    0.0000 C   0  0
   26.3323  -19.6765    0.0000 C   0  0  2  0  0  0
   25.3569  -17.3499    0.0000 C   0  0
   30.6716  -17.6277    0.0000 C   0  0  1  0  0  0
   26.3323  -14.1979    0.0000 C   0  0  2  0  0  0
   27.0752  -21.0403    0.0000 O   0  0
   25.1541  -20.3614    0.0000 C   0  0  2  0  0  0
   31.3681  -18.8002    0.0000 C   0  0  1  0  0  0
   31.3391  -16.4324    0.0000 O   0  0
   25.1541  -13.5188    0.0000 C   0  0
   27.5220  -13.5188    0.0000 C   0  0
   28.1083  -22.1603    0.0000 C   0  0  1  0  0  0
   23.9644  -19.6765    0.0000 C   0  0
   25.1541  -21.7308    0.0000 C   0  0
   32.7320  -18.8580    0.0000 C   0  0  2  0  0  0
   30.7007  -20.0015    0.0000 O   0  0
   32.7087  -16.4902    0.0000 C   0  0  1  0  0  0
   23.9644  -14.1979    0.0000 C   0  0  1  0  0  0
   25.1541  -12.1492    0.0000 N   0  0
   28.1083  -23.5243    0.0000 C   0  0
   29.2980  -21.4756    0.0000 O   0  0
   23.9644  -18.3069    0.0000 O   0  0
   22.9024  -20.6283    0.0000 O   0  0
   33.3993  -17.5989    0.0000 C   0  0
   33.4341  -19.9608    0.0000 N   0  0
   33.3820  -15.2309    0.0000 C   0  0
   23.9644  -15.5733    0.0000 C   0  0  2  0  0  0
   22.7806  -13.5188    0.0000 C   0  0
   29.2980  -24.2148    0.0000 C   0  0  2  0  0  0
   30.4761  -22.1603    0.0000 C   0  0  2  0  0  0
   22.7806  -17.6277    0.0000 C   0  0  1  0  0  0
   34.3802  -21.3421    0.0000 C   0  0
   34.7981  -19.9435    0.0000 C   0  0
   22.7806  -16.2581    0.0000 C   0  0  2  0  0  0
   25.1541  -16.2581    0.0000 O   0  0
   30.4761  -23.5243    0.0000 C   0  0  2  0  0  0
   29.2980  -25.5439    0.0000 O   0  0
   30.7489  -25.2014    0.0000 C   0  0
   31.6658  -21.4814    0.0000 C   0  0
   21.5966  -18.3069    0.0000 C   0  0
   21.5271  -16.8269    0.0000 C   0  0
   21.5271  -15.5676    0.0000 O   0  0
   31.6658  -24.2148    0.0000 O   0  0
   30.4007  -26.5072    0.0000 C   0  0
   21.6314  -19.4327    0.0000 C   0  0
   23.9544  -11.4495    0.0000 O   0  0
   22.7551  -12.1438    0.0000 C   0  0
   21.5560  -11.4495    0.0000 O   0  0
   20.3569  -12.1438    0.0000 C   0  0
   19.1577  -11.4495    0.0000 C   0  0
   17.9586  -12.1438    0.0000 O   0  0
   16.7594  -11.4495    0.0000 C   0  0
  3  8  1  0
  3  9  1  6
 10  4  1  6
  5 11  1  0
  8 12  1  6
  8 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 18 12  1  6
 13 19  1  0
 13 20  1  1
 14 21  1  0
 14 22  1  1
 15 23  1  0
 16 24  1  0
 16 25  2  0
 18 26  1  0
 18 27  1  0
 19 28  1  0
 19 29  2  0
 21 30  1  0
 21 31  1  6
 23 32  1  6
 24 33  1  0
 24 34  1  1
 26 35  1  0
 27 36  1  0
 28 37  1  0
 31 38  1  0
 31 39  1  0
 33 40  1  0
 33 41  1  1
 35 42  1  0
 35 43  1  6
 35 44  1  0
 36 45  1  1
 37 46  1  6
 40 47  1  6
 40 48  1  1
 42 49  1  6
 43 50  1  0
 46 51  1  0
 23 30  1  0
 36 42  1  0
 37 40  1  0
 25 52  1  0
  1  2  1  0
 52 53  1  0
  1  3  1  0
 53 54  1  0
  1  4  1  6
 54 55  1  0
  2  5  1  0
 55 56  1  0
  2  6  1  1
 56 57  1  0
  2  7  1  6
 57 58  1  0
M  END
> <Source_Id>
C13173

> <Synonyms>
Roxithromycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Roxithromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
9460

> <Molecular_Formula>
C41H76N2O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.524573

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   32.4800  -14.5600    0.0000 C   0  0
   32.4800  -15.9600    0.0000 C   0  0
   33.6700  -16.6600    0.0000 N   0  0
   34.9300  -15.9600    0.0000 C   0  0
   34.9300  -14.5600    0.0000 C   0  0
   33.7400  -13.8600    0.0000 C   0  0
   30.1000  -14.5600    0.0000 C   0  0
   30.1000  -15.9600    0.0000 C   0  0
   31.2900  -16.6600    0.0000 C   0  0
   31.2900  -13.8600    0.0000 C   0  0
   28.8400  -16.6600    0.0000 N   0  0
   27.6500  -15.9600    0.0000 C   0  0
   26.4600  -16.6600    0.0000 C   0  0
   26.4600  -18.0600    0.0000 N   0  0
   27.6500  -18.7600    0.0000 C   0  0
   28.8400  -18.0600    0.0000 C   0  0
   33.7400  -12.4600    0.0000 O   0  0
   36.1200  -13.8600    0.0000 C   0  0
   37.3800  -14.5600    0.0000 O   0  0
   36.1200  -12.4600    0.0000 O   0  0
   28.8400  -13.8600    0.0000 F   0  0
   31.2900  -18.0600    0.0000 F   0  0
   25.2000  -18.7600    0.0000 C   0  0
   33.6700  -18.0600    0.0000 C   0  0
   34.8600  -18.7600    0.0000 C   0  0
   36.1200  -18.0600    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  8 11  1  0
  3  4  1  0
  6 17  2  0
  7  8  1  0
  5 18  1  0
  8  9  2  0
 18 19  1  0
  9  2  1  0
 18 20  2  0
  1 10  1  0
  7 21  1  0
 10  7  2  0
  9 22  1  0
  4  5  2  0
 14 23  1  0
  5  6  1  0
  3 24  1  0
  6  1  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C13179
D01716

> <Synonyms>
Fleroxacin
Fleroxacin (JAN/USAN/INN)
 FLRX
 Megalocin (TN)
 Megalone (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fleroxacin

> <Canonical_Smiles>
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)O

> <MMDid>
9461

> <Molecular_Formula>
C17H18F3N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.1300266

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   24.2607  -14.5330    0.0000 C   0  0
   24.2678  -15.9316    0.0000 C   0  0
   23.0589  -16.6336    0.0000 C   0  0
   21.8431  -15.9439    0.0000 C   0  0
   21.8360  -14.5452    0.0000 C   0  0
   23.0450  -13.8361    0.0000 C   0  0
   31.5074  -14.5470    0.0000 C   0  0
   31.5074  -15.9458    0.0000 C   0  0
   30.2923  -16.6417    0.0000 C   0  0
   29.0841  -15.9458    0.0000 C   0  0
   29.0841  -14.5470    0.0000 C   0  0
   30.2923  -13.8441    0.0000 C   0  0
   27.8876  -13.8441    0.0000 C   0  0
   26.6786  -14.5399    0.0000 O   0  0
   25.4697  -13.8371    0.0000 C   0  0
   25.4767  -12.4384    0.0000 O   0  0
   25.4603  -16.5740    0.0000 O   0  0
   25.4916  -18.0192    0.0000 C   0  0
   26.7079  -18.7152    0.0000 O   0  0
   24.2833  -18.7291    0.0000 C   0  0
   24.2973  -20.1200    0.0000 C   0  0
   23.0890  -20.8229    0.0000 C   0  0
   21.8727  -20.1339    0.0000 C   0  0  1  0  0  0
   21.8648  -18.7351    0.0000 C   0  0
   23.0731  -18.0254    0.0000 C   0  0
   20.6644  -20.8367    0.0000 C   0  0
   19.4552  -20.1476    0.0000 N   0  0
   18.2470  -20.8504    0.0000 C   0  0
   17.0307  -20.1614    0.0000 N   0  0
   18.2549  -22.2492    0.0000 N   0  0
   29.2231  -20.4652    0.0000 Cl  0  0
 14 15  1  0
 15  1  1  0
 15 16  2  0
  1  2  2  0
  2 17  1  0
  2  3  1  0
 17 18  1  0
  3  4  2  0
 18 19  2  0
  4  5  1  0
 18 20  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 12  7  1  0
 23 26  1  6
  5  6  2  0
 26 27  1  0
 11 13  1  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
M  END
> <Source_Id>
C13182

> <Synonyms>
Benexate hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benexate hydrochloride

> <Canonical_Smiles>
Cl.NC(=N)NCC1CCC(CC1)C(=O)Oc2ccccc2C(=O)OCc3ccccc3

> <MMDid>
9462

> <Molecular_Formula>
C23H28ClN3O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.17683471

$$$$

  SciTegic01210910582D

 77 84  0  0  1  0            999 V2000
   33.4984  -20.3127    0.0000 C   0  0  2  0  0  0
   32.1126  -20.3127    0.0000 C   0  0  2  0  0  0
   31.4309  -21.4932    0.0000 O   0  0
   32.1125  -22.7438    0.0000 C   0  0  1  0  0  0
   33.4983  -22.7440    0.0000 C   0  0  1  0  0  0
   34.1799  -21.4933    0.0000 C   0  0  1  0  0  0
   21.3187  -20.3130    0.0000 C   0  0  2  0  0  0
   20.6279  -21.5074    0.0000 C   0  0  1  0  0  0
   21.3089  -22.6885    0.0000 C   0  0  2  0  0  0
   22.6722  -22.6894    0.0000 C   0  0  1  0  0  0
   23.3628  -21.4949    0.0000 C   0  0  2  0  0  0
   22.6819  -20.3139    0.0000 O   0  0
   32.1326  -15.5743    0.0000 C   0  0  2  0  0  0
   31.4511  -16.7550    0.0000 C   0  0  2  0  0  0
   32.1326  -17.9357    0.0000 O   0  0
   33.4960  -17.9357    0.0000 C   0  0  1  0  0  0
   34.1776  -16.7550    0.0000 C   0  0  1  0  0  0
   33.4960  -15.5743    0.0000 C   0  0  1  0  0  0
   22.6834  -15.5743    0.0000 C   0  0  2  0  0  0
   21.3201  -15.5743    0.0000 C   0  0  1  0  0  0
   20.6384  -16.7550    0.0000 C   0  0  2  0  0  0
   21.3201  -17.9357    0.0000 C   0  0  1  0  0  0
   22.6834  -17.9357    0.0000 C   0  0  2  0  0  0
   23.3651  -16.7550    0.0000 O   0  0
   23.8641  -12.1662    0.0000 C   0  0  1  0  0  0
   23.8641  -13.5295    0.0000 C   0  0  1  0  0  0
   25.0447  -14.2112    0.0000 C   0  0  2  0  0  0
   26.2255  -13.5295    0.0000 O   0  0
   26.2255  -12.1662    0.0000 C   0  0  1  0  0  0
   25.0447  -11.4845    0.0000 C   0  0  2  0  0  0
   27.4061  -14.2112    0.0000 C   0  0
   28.5867  -13.5295    0.0000 C   0  0  2  0  0  0
   28.5867  -12.1662    0.0000 C   0  0  1  0  0  0
   27.4061  -11.4845    0.0000 O   0  0
   29.7674  -14.2112    0.0000 O   0  0
   30.9481  -13.5295    0.0000 C   0  0  1  0  0  0
   30.9481  -12.1662    0.0000 C   0  0  1  0  0  0
   29.7674  -11.4845    0.0000 C   0  0  1  0  0  0
   22.6835  -11.4845    0.0000 O   0  0
   29.7674  -10.1216    0.0000 O   0  0
   25.0447  -10.1215    0.0000 O   0  0
   22.6835  -14.2112    0.0000 O   0  0
   32.1326  -11.4823    0.0000 O   0  0
   32.1326  -14.2134    0.0000 O   0  0
   27.4061  -15.5744    0.0000 O   0  0
   35.5202  -16.7546    0.0000 O   0  0
   34.1832  -19.1254    0.0000 O   0  0
   20.6442  -14.4034    0.0000 O   0  0
   20.6332  -19.1248    0.0000 O   0  0
   19.2972  -16.7546    0.0000 O   0  0
   23.3811  -19.1443    0.0000 C   0  0
   25.0447  -15.9884    0.0000 C   0  0
   30.0674  -16.7553    0.0000 C   0  0
   34.1722  -14.4028    0.0000 O   0  0
   26.2090  -16.6607    0.0000 O   0  0
   29.3955  -17.9196    0.0000 O   0  0
   24.7501  -19.1446    0.0000 O   0  0
   19.2970  -21.5065    0.0000 O   0  0
   23.3501  -23.8649    0.0000 O   0  0
   31.4352  -23.8471    0.0000 O   0  0
   34.1695  -23.8371    0.0000 O   0  0
   24.7503  -21.4956    0.0000 C   0  0
   20.6459  -23.8359    0.0000 O   0  0
   31.4451  -19.1571    0.0000 C   0  0
   35.5204  -21.4935    0.0000 O   0  0
   30.0675  -19.1572    0.0000 O   0  0
   25.4286  -20.3223    0.0000 O   0  0
   26.6902  -23.8649    0.0000 C   0  0  1  0  0  0
   27.3750  -25.0507    0.0000 O   0  0
   28.7384  -25.0505    0.0000 C   0  0  1  0  0  0
   29.4198  -23.8698    0.0000 C   0  0  2  0  0  0
   28.7350  -22.6840    0.0000 C   0  0  1  0  0  0
   27.3716  -22.6841    0.0000 C   0  0  1  0  0  0
   29.4172  -21.5019    0.0000 O   0  0
   29.4276  -26.2449    0.0000 C   0  0
   26.6736  -21.4747    0.0000 O   0  0
   30.8166  -26.2444    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  1
 29 34  1  1
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 25 39  1  6
 38 40  1  6
 30 41  1  1
 26 42  1  1
 37 43  1  1
 36 44  1  1
 31 45  1  0
 19 42  1  1
 13 44  1  1
 17 46  1  1
 16 47  1  1
 20 48  1  1
 22 49  1  1
 21 50  1  6
 23 51  1  6
 27 52  1  6
 14 53  1  6
 18 54  1  6
 52 55  1  0
 53 56  1  0
 51 57  1  0
  7 49  1  1
  1 47  1  1
  8 58  1  1
 10 59  1  1
  4 60  1  1
  5 61  1  1
 11 62  1  6
  9 63  1  6
  2 64  1  6
  6 65  1  6
 64 66  1  0
 62 67  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 68 73  1  0
 71 60  1  6
 68 59  1  6
 72 74  1  1
 70 75  1  1
 73 76  1  6
 75 77  1  0
M  END
> <Source_Id>
C13183

> <Synonyms>
Betadex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Betadex

> <Canonical_Smiles>
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H
](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O

> <MMDid>
9463

> <Molecular_Formula>
C42H70O35

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1134.369775

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   22.7907  -15.1272    0.0000 Br  0  0
   24.4002  -15.1461    0.0000 Ca  0  0
   26.2906  -15.1525    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
M  END
> <Source_Id>
C13189

> <Synonyms>
Calcium bromide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Calcium bromide

> <Canonical_Smiles>
Br[Ca]Br

> <MMDid>
9464

> <Molecular_Formula>
Br2Ca

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.7992664

$$$$

  SciTegic01210910582D

  7  4  0  0  0  0            999 V2000
   23.0335  -18.2692    0.0000 S   0  0
   23.0031  -16.8694    0.0000 O   0  0
   23.0031  -19.6690    0.0000 O   0  0
   24.4801  -18.2692    0.0000 O   0  5
   21.6804  -18.2692    0.0000 O   0  5
   19.5524  -18.2665    0.0000 K   0  3
   26.5310  -18.3503    0.0000 K   0  3
  1  3  2  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
M  CHG  4   4  -1   5  -1   6   1   7   1
M  END
> <Source_Id>
C13192
D01726

> <Synonyms>
Potassium sulfate
Potassium sulfate (JP15)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Potassium sulfate

> <Canonical_Smiles>
[K+].[K+].[O-]S(=O)(=O)[O-]

> <MMDid>
9465

> <Molecular_Formula>
K2O4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.8791448

$$$$

  SciTegic01210910582D

  6  4  0  0  0  0            999 V2000
   17.4246  -14.4942    0.0000 S   0  0
   17.4175  -13.0942    0.0000 O   0  0
   17.4175  -15.8941    0.0000 O   0  0
   18.8246  -14.4942    0.0000 O   0  5
   16.0246  -14.4942    0.0000 O   0  5
   21.2710  -14.3881    0.0000 Ca  0  2
  1  3  2  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
M  CHG  3   4  -1   5  -1   6   2
M  END
> <Source_Id>
C13194
D01728
D06820

> <Synonyms>
Calcium sulfate
 Gypsum
Gypsum (JP15)
 Calcium sulfate (NF)
 Gypsum fibrosum (TN)
Exsiccated gypsum (JP15)

> <Source>
KEGG_Compound
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Calcium sulfate

> <Canonical_Smiles>
[Ca+2].[O-]S(=O)(=O)[O-]

> <MMDid>
9466

> <Molecular_Formula>
CaO4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.9143222

$$$$

  SciTegic01210910582D

  7  4  0  0  0  0            999 V2000
   21.9148  -18.2622    0.0000 P   0  0
   21.8844  -16.8624    0.0000 O   0  0
   21.8844  -19.6620    0.0000 O   0  5
   23.3614  -18.2622    0.0000 O   0  5
   20.5617  -18.2622    0.0000 O   0  0
   25.4457  -18.3428    0.0000 K   0  3
   23.7655  -19.7652    0.0000 K   0  3
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
M  CHG  4   3  -1   4  -1   6   1   7   1
M  END
> <Source_Id>
C13197
D02403

> <Synonyms>
Potassium dibasic phosphate
Potassium phosphate, dibasic (JAN/USP)
 Mediject P (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Potassium dibasic phosphate

> <Canonical_Smiles>
[K+].[K+].OP(=O)([O-])[O-]

> <MMDid>
9467

> <Molecular_Formula>
HK2O4P

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.8886608

$$$$

  SciTegic01210910582D

  2  0  0  0  0  0            999 V2000
   24.2150  -16.1275    0.0000 Br  0  5
   22.6017  -16.1600    0.0000 K   0  3
M  CHG  2   1  -1   2   1
M  END
> <Source_Id>
C13198
D01731

> <Synonyms>
Potassium bromide
Potassium bromide (JP15)
 Potassium bromide (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Potassium bromide

> <Canonical_Smiles>
[K+].[Br-]

> <MMDid>
9468

> <Molecular_Formula>
BrK

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.8820445

$$$$

  SciTegic01210910582D

  7  4  0  0  0  0            999 V2000
   27.1859  -18.1449    0.0000 S   0  0
   27.1788  -16.7449    0.0000 O   0  0
   27.1788  -19.5449    0.0000 O   0  0
   28.5859  -18.1449    0.0000 O   0  5
   25.7859  -18.1449    0.0000 O   0  5
   23.4399  -18.1357    0.0000 Na  0  3
   30.6499  -18.2283    0.0000 Na  0  3
  1  3  2  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
M  CHG  4   4  -1   5  -1   6   1   7   1
M  END
> <Source_Id>
C13199
D01732

> <Synonyms>
Sodium sulfate
Sodium sulfate, dried (JAN)
 Sodium sulfate anhydous
 Sodium sulfate, dried (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sodium sulfate

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)(=O)[O-]

> <MMDid>
9469

> <Molecular_Formula>
Na2O4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.931271

$$$$

  SciTegic01210910582D

 67 72  0  0  1  0            999 V2000
   25.9525  -20.3207    0.0000 N   0  0
   25.9582  -18.9330    0.0000 C   0  0  1  0  0  0
   27.1477  -21.0203    0.0000 C   0  0
   24.5648  -20.3266    0.0000 C   0  0
   24.5648  -18.9330    0.0000 C   0  0  1  0  0  0
   27.1651  -18.2449    0.0000 S   0  0
   28.3546  -20.3323    0.0000 C   0  0
   27.1417  -22.4139    0.0000 C   0  0
   23.5793  -21.3178    0.0000 O   0  0
   28.3604  -18.9446    0.0000 C   0  0
   29.5556  -21.0379    0.0000 C   0  0
   25.9291  -23.1076    0.0000 O   0  0
   28.3487  -23.1193    0.0000 O   0  0
   30.7683  -20.3440    0.0000 S   0  0
   31.9753  -21.0496    0.0000 C   0  0
   32.1210  -22.4372    0.0000 N   0  0
   33.2582  -20.4897    0.0000 N   0  0
   33.4797  -22.7345    0.0000 N   0  0
   31.0774  -23.3701    0.0000 C   0  0
   34.1851  -21.5335    0.0000 N   0  0
   23.2317  -18.2052    0.0000 N   0  0
   22.0374  -18.9255    0.0000 C   0  0
   20.8163  -18.2458    0.0000 C   0  0
   22.0629  -20.3198    0.0000 O   0  0
   20.7919  -16.8511    0.0000 N   0  0
   19.6200  -18.9632    0.0000 C   0  0
   19.1878  -20.2921    0.0000 C   0  0
   18.4903  -18.1431    0.0000 N   0  0
   17.3588  -18.9661    0.0000 C   0  0
   17.7928  -20.2921    0.0000 S   0  0
   16.0317  -18.5370    0.0000 N   0  0
   21.9877  -16.1327    0.0000 O   0  0
   23.2077  -16.8089    0.0000 C   0  0
   37.3665  -19.9644    0.0000 Cl  0  0
   25.9525  -20.3207    0.0000 N   0  0
   25.9582  -18.9330    0.0000 C   0  0  1  0  0  0
   24.5648  -18.9330    0.0000 C   0  0  1  0  0  0
   24.5648  -20.3266    0.0000 C   0  0
   23.5793  -21.3178    0.0000 O   0  0
   23.2317  -18.2052    0.0000 N   0  0
   22.0374  -18.9255    0.0000 C   0  0
   20.8163  -18.2458    0.0000 C   0  0
   20.7919  -16.8511    0.0000 N   0  0
   21.9877  -16.1327    0.0000 O   0  0
   23.2077  -16.8089    0.0000 C   0  0
   19.6200  -18.9632    0.0000 C   0  0
   19.1878  -20.2921    0.0000 C   0  0
   17.7928  -20.2921    0.0000 S   0  0
   17.3588  -18.9661    0.0000 C   0  0
   16.0317  -18.5370    0.0000 N   0  0
   18.4903  -18.1431    0.0000 N   0  0
   22.0629  -20.3198    0.0000 O   0  0
   27.1651  -18.2449    0.0000 S   0  0
   28.3604  -18.9446    0.0000 C   0  0
   28.3546  -20.3323    0.0000 C   0  0
   29.5556  -21.0379    0.0000 C   0  0
   30.7683  -20.3440    0.0000 S   0  0
   31.9753  -21.0496    0.0000 C   0  0
   32.1210  -22.4372    0.0000 N   0  0
   33.4797  -22.7345    0.0000 N   0  0
   34.1851  -21.5335    0.0000 N   0  0
   33.2582  -20.4897    0.0000 N   0  0
   31.0774  -23.3701    0.0000 C   0  0
   27.1477  -21.0203    0.0000 C   0  0
   27.1417  -22.4139    0.0000 C   0  0
   25.9291  -23.1076    0.0000 O   0  0
   28.3487  -23.1193    0.0000 O   0  0
 29 31  1  0
  6 10  1  0
 25 32  1  0
  7 11  1  0
 32 33  1  0
  8 12  1  0
  8 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
  4  5  1  0
  7 10  1  0
 18 20  2  0
  5 21  1  1
  1  2  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1  3  1  0
 23 25  2  0
  1  4  1  0
 23 26  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
 27 26  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 27  1  0
  4  9  2  0
 49 50  1  0
 53 54  1  0
 43 44  1  0
 55 56  1  0
 44 45  1  0
 65 66  1  0
 65 67  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 62  2  0
 59 60  1  0
 59 63  1  0
 62 61  1  0
 38 37  1  0
 55 54  1  0
 60 61  2  0
 37 40  1  1
 35 36  1  0
 40 41  1  0
 41 42  1  0
 41 52  2  0
 35 64  1  0
 42 43  2  0
 35 38  1  0
 42 46  1  0
 36 37  1  0
 36 53  1  1
 64 55  2  0
 64 65  1  0
 47 46  2  0
 46 51  1  0
 51 49  2  0
 49 48  1  0
 48 47  1  0
 38 39  2  0
M  END
> <Source_Id>
C13206

> <Synonyms>
Transferred to D01739 ///

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Transferred to D01739 ///

> <Canonical_Smiles>
Cl.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)\c4csc(N)n4.CO\N=C(/C(=O)N[C@H]5[C@H]6SCC(=C(N6C5=O)C(=O)O)CSc7nnnn7C)\c8csc(N)n8

> <MMDid>
9470

> <Molecular_Formula>
C32H35ClN18O10S6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
18

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1058.07963571

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   39.6336  -18.2902    0.0000 Cl  0  0
   29.8897  -14.4198    0.0000 C   0  0
   29.8897  -15.8198    0.0000 C   0  0
   31.1020  -16.5197    0.0000 C   0  0
   32.3144  -15.8198    0.0000 C   0  0
   32.3144  -14.4198    0.0000 C   0  0
   31.1020  -13.7199    0.0000 C   0  0
   28.6773  -16.5197    0.0000 N   0  0
   28.6773  -17.9197    0.0000 C   0  0
   29.8897  -18.6196    0.0000 C   0  0
   31.1020  -17.9197    0.0000 C   0  0
   33.5519  -16.5197    0.0000 C   0  0
   34.7643  -15.8198    0.0000 C   0  0
   35.9766  -16.5197    0.0000 N   0  0
   37.1890  -15.8198    0.0000 C   0  0
   38.4014  -16.5197    0.0000 C   0  0
   33.5581  -17.9194    0.0000 O   0  0
   34.7643  -14.4200    0.0000 C   0  0
   37.1890  -14.4199    0.0000 C   0  0
   33.5520  -13.7201    0.0000 C   0  0
   28.6773  -13.7199    0.0000 O   0  0
   27.4819  -18.6100    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  4 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 18 20  1  0
  2 21  1  0
  9 22  2  0
M  END
> <Source_Id>
C13235

> <Synonyms>
Procaterol hydrochloride
 Lontermin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Procaterol hydrochloride

> <Canonical_Smiles>
Cl.CCC(NC(C)C)C(O)c1ccc(O)c2NC(=O)C=Cc12

> <MMDid>
9471

> <Molecular_Formula>
C16H23ClN2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.13972071

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   19.3362  -16.6839    0.0000 C   0  0
   20.5493  -17.3862    0.0000 C   0  0
   21.7625  -16.6910    0.0000 O   0  0
   22.9756  -17.3934    0.0000 C   0  0
   24.1887  -16.6980    0.0000 C   0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
M  END
> <Source_Id>
C13240
D01772

> <Synonyms>
Ether
 Anesthetic ether
 Diethyl ether
Ether (JP15/USP)
 Diethyl ether

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ether

> <Canonical_Smiles>
CCOCC

> <MMDid>
9472

> <Molecular_Formula>
C4H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.073165

$$$$

  SciTegic01210910582D

 60 67  0  0  0  0            999 V2000
   24.6897  -15.7324    0.0000 C   0  0
   24.6897  -17.1307    0.0000 C   0  0
   25.8782  -17.8298    0.0000 C   0  0
   25.8782  -15.0333    0.0000 C   0  0
   27.1366  -15.7324    0.0000 C   0  0
   27.1366  -17.1307    0.0000 C   0  0
   28.4650  -17.6201    0.0000 N   0  0
   28.4650  -15.3129    0.0000 C   0  0
   29.2340  -16.5015    0.0000 C   0  0
   30.6323  -16.3616    0.0000 C   0  0
   31.2615  -15.0333    0.0000 C   0  0
   30.4225  -13.9147    0.0000 N   0  0
   29.0243  -14.0545    0.0000 C   0  0
   30.9818  -12.6563    0.0000 C   0  0
   28.4650  -19.0183    0.0000 C   0  0
   29.6759  -19.7174    0.0000 C   0  0
   29.6759  -21.1155    0.0000 C   0  0
   30.8868  -21.8146    0.0000 C   0  0
   32.0977  -21.1155    0.0000 C   0  0
   32.0977  -19.7174    0.0000 C   0  0
   30.8868  -19.0183    0.0000 C   0  0
   35.1766  -16.2917    0.0000 C   0  0
   35.1766  -17.6900    0.0000 C   0  0
   36.3875  -18.3891    0.0000 C   0  0
   37.5984  -17.6900    0.0000 C   0  0
   37.5984  -16.2917    0.0000 C   0  0
   36.3875  -15.5926    0.0000 C   0  0
   38.8093  -18.3891    0.0000 C   0  0
   40.0202  -17.6900    0.0000 C   0  0
   40.0202  -16.2917    0.0000 C   0  0
   38.8093  -15.5926    0.0000 C   0  0
   36.3875  -14.1945    0.0000 S   0  0
   38.8093  -19.7873    0.0000 S   0  0
   38.8093  -21.1856    0.0000 O   0  0
   40.2103  -19.7873    0.0000 O   0  0
   37.4138  -19.7873    0.0000 O   0  0
   36.3875  -12.7963    0.0000 O   0  0
   34.9668  -14.1945    0.0000 O   0  0
   37.7633  -14.1945    0.0000 O   0  0
   24.6897  -15.7324    0.0000 C   0  0
   25.8782  -15.0333    0.0000 C   0  0
   27.1366  -15.7324    0.0000 C   0  0
   27.1366  -17.1307    0.0000 C   0  0
   28.4650  -17.6201    0.0000 N   0  0
   29.2340  -16.5015    0.0000 C   0  0
   28.4650  -15.3129    0.0000 C   0  0
   29.0243  -14.0545    0.0000 C   0  0
   30.4225  -13.9147    0.0000 N   0  0
   30.9818  -12.6563    0.0000 C   0  0
   31.2615  -15.0333    0.0000 C   0  0
   30.6323  -16.3616    0.0000 C   0  0
   28.4650  -19.0183    0.0000 C   0  0
   29.6759  -19.7174    0.0000 C   0  0
   29.6759  -21.1155    0.0000 C   0  0
   30.8868  -21.8146    0.0000 C   0  0
   32.0977  -21.1155    0.0000 C   0  0
   32.0977  -19.7174    0.0000 C   0  0
   30.8868  -19.0183    0.0000 C   0  0
   25.8782  -17.8298    0.0000 C   0  0
   24.6897  -17.1307    0.0000 C   0  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 32 37  1  0
 32 38  2  0
 32 39  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 42  1  0
 59 43  2  0
 48 49  1  0
 42 41  2  0
 41 40  1  0
 40 60  2  0
 60 59  1  0
 46 45  2  0
 45 51  1  0
 51 50  1  0
 50 48  1  0
 48 47  1  0
 47 46  1  0
 44 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 53 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 15  16  17  18  19  20  21  40  41  42  43  44  45  46  47  48
M  SAL   1 12  49  50  51  52  53  54  55  56  57  58  59  60
M  SPA   1 15   1   4   5   6   7   9   8  13  12  14  11  10  15  16  17
M  SPA   1  6  18  19  20  21   3   2
M  SMT   1 2
M  SDI   1  4   24.3600  -22.4700   24.3600  -11.9000
M  SDI   1  4   32.6900  -11.9000   32.6900  -22.4700
M  END
> <Source_Id>
C13254
D01786

> <Synonyms>
Mebhydrolin napadisilate
 Diazoline
Mebhydrolin napadisilate (JAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Mebhydrolin napadisilate

> <Canonical_Smiles>
CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.CN5CCc6c(C5)c7ccccc7n6Cc8ccccc8.OS(=O)(=O)c9cccc%10c(cccc9%10)S(=O)(=O)O

> <MMDid>
9473

> <Molecular_Formula>
C48H48N4O6S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.301528

$$$$

  SciTegic01210910582D

 34 36  0  0  1  0            999 V2000
    2.2583  -44.4375    0.0000 C   0  0  2  0  0  0
    2.2583  -45.2625    0.0000 C   0  0
    3.0833  -44.4375    0.0000 C   0  0  2  0  0  0
    3.0808  -45.2641    0.0000 N   0  0
    3.8663  -45.5220    0.0000 C   0  0  2  0  0  0
    4.3541  -44.8546    0.0000 C   0  0
    3.8702  -44.1844    0.0000 S   0  0
    1.6749  -43.8541    0.0000 N   0  0
    1.6743  -45.8452    0.0000 O   0  0
    5.0625  -44.4375    0.0000 C   0  0
    5.0625  -45.2667    0.0000 C   0  0
    4.1189  -46.3073    0.0000 C   0  0
    3.5650  -46.9188    0.0000 O   0  0
    4.9253  -46.4813    0.0000 O   0  0
    0.8780  -44.0676    0.0000 C   0  0
    0.2946  -43.4842    0.0000 C   0  0  1  0  0  0
    0.6645  -44.8645    0.0000 O   0  0
    0.5081  -42.6873    0.0000 C   0  0
   -0.5023  -43.6978    0.0000 N   0  0
    1.3019  -42.4792    0.0000 C   0  0
    1.5154  -41.6823    0.0000 C   0  0
    0.9320  -41.0990    0.0000 C   0  0
    0.1351  -41.3125    0.0000 C   0  0
   -0.0784  -42.1094    0.0000 C   0  0
    1.1455  -40.3021    0.0000 O   0  0
   -1.0857  -43.1145    0.0000 C   0  0
   -1.8826  -43.3281    0.0000 C   0  0  1  0  0  0
   -0.8722  -42.3176    0.0000 O   0  0
   -2.4660  -42.7448    0.0000 C   0  0
   -2.0960  -44.1250    0.0000 N   0  0
   -3.2628  -42.9584    0.0000 C   0  0
   -3.8462  -42.3751    0.0000 N   0  0
   -3.4763  -43.7553    0.0000 O   0  0
   -4.6431  -42.5887    0.0000 C   0  0
 16 18  1  6
  3  7  1  1
 16 19  1  0
  2  9  2  0
  6 10  1  0
  6 11  1  0
  1  8  1  1
  5 12  1  6
  1  2  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 12 13  2  0
 12 14  1  0
 22 25  1  0
  2  4  1  0
 19 26  1  0
  3  1  1  0
 26 27  1  0
  3  4  1  0
 26 28  2  0
  4  5  1  0
 27 29  1  0
  5  6  1  0
 27 30  1  6
  8 15  1  0
 29 31  1  0
 15 16  1  0
 31 32  1  0
 15 17  2  0
 31 33  2  0
  6  7  1  0
 32 34  1  0
M  END
> <Source_Id>
C13269

> <Synonyms>
Aspoxicillin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aspoxicillin

> <Canonical_Smiles>
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccc(O)cc3

> <MMDid>
9474

> <Molecular_Formula>
C21H27N5O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.163121

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   19.6303  -15.6381    0.0000 C   0  0
   19.6303  -17.0409    0.0000 C   0  0
   20.8481  -17.7423    0.0000 C   0  0
   22.0587  -17.0409    0.0000 C   0  0
   22.0587  -15.6381    0.0000 C   0  0
   20.8481  -14.9368    0.0000 N   0  0
   23.2647  -17.7351    0.0000 C   0  0
   24.4762  -17.0338    0.0000 N   0  0
   25.6877  -17.7282    0.0000 C   0  0
   26.8992  -17.0268    0.0000 C   0  0
   28.1106  -17.7210    0.0000 O   0  0
   29.3221  -17.0196    0.0000 N   0  3
   30.5336  -17.7139    0.0000 O   0  5
   23.2664  -19.1379    0.0000 O   0  0
   29.3190  -15.6169    0.0000 O   0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  7 14  2  0
  4  7  1  0
 12 15  2  0
M  CHG  2  12   1  13  -1
M  END
> <Source_Id>
C13280

> <Synonyms>
Nicorandil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nicorandil

> <Canonical_Smiles>
[O-][N+](=O)OCCNC(=O)c1cccnc1

> <MMDid>
9475

> <Molecular_Formula>
C8H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.059307

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
   25.2522  -14.5680    0.0000 C   0  0  2  0  0  0
   25.2522  -15.9568    0.0000 N   0  0
   26.4552  -16.6511    0.0000 C   0  0
   27.6580  -15.9568    0.0000 C   0  0
   27.6580  -14.5680    0.0000 C   0  0
   26.4552  -13.8734    0.0000 S   0  0
   23.8632  -14.5680    0.0000 C   0  0  1  0  0  0
   23.8632  -15.9568    0.0000 C   0  0
   22.6605  -13.8734    0.0000 N   0  0
   21.4574  -14.5680    0.0000 C   0  0
   21.4574  -15.9568    0.0000 O   0  0
   22.6605  -16.6511    0.0000 O   0  0
   20.2546  -13.8734    0.0000 C   0  0
   28.8793  -16.6623    0.0000 C   0  0
   26.4552  -18.0399    0.0000 C   0  0
   25.2355  -18.7443    0.0000 O   0  0
   27.6411  -18.7249    0.0000 O   0  0
   19.0324  -14.5795    0.0000 C   0  0
   30.0871  -15.9652    0.0000 S   0  0
   31.2897  -16.6598    0.0000 C   0  0
   31.6934  -18.0562    0.0000 N   0  0
   33.0829  -18.0863    0.0000 N   0  0
   33.5409  -16.7043    0.0000 N   0  0
   32.4343  -15.8632    0.0000 N   0  0
   17.8864  -13.7725    0.0000 C   0  0
   16.7602  -14.6133    0.0000 S   0  0
   17.2117  -15.9442    0.0000 C   0  0
   18.6170  -15.9259    0.0000 N   0  0
   32.3950  -14.4352    0.0000 C   0  0
   33.5998  -13.6945    0.0000 C   0  0
   34.8177  -14.3533    0.0000 N   0  0
   35.9800  -13.6383    0.0000 C   0  0
   34.7872  -15.7582    0.0000 C   0  0
   16.3652  -17.0801    0.0000 N   0  0
   36.4631  -17.8527    0.0000 Cl  0  0
   36.4631  -17.8527    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 18 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 27 34  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  35  36
M  SPA   1  1  35
M  SMT   1 2
M  SDI   1  4   34.7900  -18.5500   34.7900  -17.1500
M  SDI   1  4   37.1700  -17.1500   37.1700  -18.5500
M  END
> <Source_Id>
C13289

> <Synonyms>
Cefotiam hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefotiam hydrochloride

> <Canonical_Smiles>
Cl.Cl.CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O

> <MMDid>
9476

> <Molecular_Formula>
C18H25Cl2N9O4S3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.05686942

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   24.9108  -19.3702    0.0000 C   0  0
   26.1231  -18.6683    0.0000 C   0  0
   27.3353  -19.3630    0.0000 C   0  0
   28.5476  -18.6612    0.0000 C   0  0
   29.7599  -19.3560    0.0000 C   0  0
   30.9722  -18.6542    0.0000 C   0  0
   32.1844  -19.3489    0.0000 C   0  0
   33.3967  -18.6471    0.0000 C   0  0
   34.6089  -19.3418    0.0000 C   0  0
   35.8212  -18.6399    0.0000 C   0  0
   37.0334  -19.3348    0.0000 C   0  0
   38.2457  -18.6330    0.0000 C   0  0
   39.4579  -19.3276    0.0000 C   0  0
   40.6702  -18.6258    0.0000 C   0  0
   41.8824  -19.3205    0.0000 C   0  0
   43.0947  -18.6187    0.0000 C   0  0
   44.3069  -19.3135    0.0000 C   0  0
   45.5192  -18.6117    0.0000 C   0  0
   46.7314  -19.3064    0.0000 C   0  0
   26.1200  -17.2647    0.0000 C   0  0
   30.9691  -17.2506    0.0000 C   0  0
   35.8181  -17.2363    0.0000 C   0  0
   40.6671  -17.2221    0.0000 C   0  0
   45.5161  -17.2080    0.0000 O   0  0
  1  2  1  0
 12 13  1  0
  6  7  2  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
  2 20  1  0
  2  3  2  0
  6 21  1  0
 10 11  2  0
 10 22  1  0
  5  6  1  0
 14 23  1  0
 11 12  1  0
 18 24  2  0
M  END
> <Source_Id>
C13297

> <Synonyms>
Geranylgeranylacetone
 Teprenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranylgeranylacetone

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CCC(=O)C)\C)\C)\C)C

> <MMDid>
9477

> <Molecular_Formula>
C23H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.292265

$$$$

  SciTegic01210910582D

 47 47  0  0  1  0            999 V2000
   27.1894  -17.4320    0.0000 O   0  0
   27.1894  -18.8360    0.0000 C   0  0  1  0  0  0
   28.4083  -19.5381    0.0000 C   0  0  1  0  0  0
   30.8268  -19.5432    0.0000 C   0  0
   32.0391  -18.8427    0.0000 C   0  0
   33.2456  -19.5539    0.0000 C   0  0
   34.4572  -18.8643    0.0000 C   0  0
   35.6594  -19.5817    0.0000 C   0  0
   36.8755  -18.8920    0.0000 C   0  0
   38.0684  -19.6114    0.0000 C   0  0
   39.2870  -18.9349    0.0000 C   0  0
   40.4766  -19.6536    0.0000 C   0  0
   41.7404  -18.9826    0.0000 C   0  0  2  0  0  0
   41.7214  -17.5930    0.0000 C   0  0  1  0  0  0
   28.4083  -16.7299    0.0000 C   0  0
   29.6169  -17.4371    0.0000 O   0  0
   29.6331  -14.6364    0.0000 C   0  0  2  0  0  0
   28.4163  -15.3296    0.0000 C   0  0  1  0  0  0
   32.0486  -14.6444    0.0000 C   0  0  2  0  0  0
   30.8351  -15.3436    0.0000 C   0  0
   34.5081  -14.6487    0.0000 C   0  0  2  0  0  0
   33.2783  -15.3371    0.0000 C   0  0
   36.9529  -14.7081    0.0000 C   0  0  2  0  0  0
   35.7290  -15.3818    0.0000 C   0  0
   39.3043  -17.5472    0.0000 O   0  0
   40.5192  -16.8810    0.0000 C   0  0  2  0  0  0
   40.5498  -15.4960    0.0000 C   0  0
   39.3656  -14.7770    0.0000 C   0  0  1  0  0  0
   38.1508  -15.4431    0.0000 C   0  0
   39.3966  -13.3732    0.0000 O   0  0
   36.9861  -13.3043    0.0000 O   0  0
   34.5295  -13.2447    0.0000 O   0  0
   32.0418  -13.2403    0.0000 O   0  0
   29.6428  -13.2323    0.0000 O   0  0
   27.2044  -14.6206    0.0000 C   0  0  1  0  0  0
   25.9909  -15.3189    0.0000 C   0  0
   24.7783  -14.6168    0.0000 C   0  0
   23.5656  -15.3189    0.0000 C   0  0
   22.3530  -14.6168    0.0000 C   0  0
   21.1405  -15.3189    0.0000 C   0  0
   25.9737  -19.5386    0.0000 C   0  0
   28.4115  -20.9422    0.0000 O   0  0
   40.4255  -21.0574    0.0000 C   0  0
   42.8956  -19.7084    0.0000 O   0  0
   42.9479  -16.9096    0.0000 O   0  0
   29.6087  -18.8411    0.0000 C   0  0
   27.2095  -13.2165    0.0000 O   0  0
  4  5  1  0
 29 23  1  0
 23 24  1  0
  1  2  1  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
 12 13  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  1
 14 26  1  0
 23 31  1  1
  6  7  1  0
 21 32  1  1
  3 46  1  0
 19 33  1  1
 15  1  1  0
 17 34  1  1
  7  8  2  0
 18 35  1  0
 15 16  2  0
 35 36  1  0
 20 17  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
 18 15  1  6
 38 39  1  0
  8  9  1  0
 39 40  1  0
  2 41  1  1
 22 19  1  0
  3 42  1  6
 19 20  1  0
 12 43  1  0
 46  4  2  0
 13 44  1  6
  9 10  2  0
 14 45  1  1
 24 21  1  0
 21 22  1  0
 10 11  1  0
 35 47  1  1
M  END
> <Source_Id>
C13299

> <Synonyms>
Fungichromin
 Pentamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fungichromin

> <Canonical_Smiles>
CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O)\C

> <MMDid>
9478

> <Molecular_Formula>
C35H58O12

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.39283

$$$$

  SciTegic01210910582D

 32 33  0  0  0  0            999 V2000
    3.8344   -6.6441    0.0000 C   0  0
    3.8344   -5.8171    0.0000 C   0  0
    4.5626   -7.0611    0.0000 C   0  0
    3.1164   -7.0645    0.0000 C   0  0
    4.5516   -5.3926    0.0000 C   0  0
    3.1164   -5.4105    0.0000 C   0  0
    5.2833   -6.6475    0.0000 C   0  0
    4.5551   -7.8846    0.0000 O   0  0
    2.4060   -6.6441    0.0000 C   0  0
    5.2799   -5.8095    0.0000 C   0  0
    4.5516   -4.5724    0.0000 O   0  0
    2.4060   -5.8171    0.0000 C   0  0
    5.9971   -7.0611    0.0000 C   0  0
    6.7109   -6.6475    0.0000 C   0  0
    7.4254   -7.0576    0.0000 C   0  0
    8.1392   -6.6441    0.0000 C   0  0
    7.4289   -7.8811    0.0000 C   0  0
    8.8530   -7.0576    0.0000 C   0  0
    9.5668   -6.6441    0.0000 C   0  0
   10.2814   -7.0542    0.0000 C   0  0
   10.9951   -6.6365    0.0000 C   0  0
   10.2848   -7.8736    0.0000 C   0  0
   11.7089   -7.0542    0.0000 C   0  0
   12.4227   -6.6365    0.0000 C   0  0
   13.1331   -7.0466    0.0000 C   0  0
   13.8510   -6.6331    0.0000 C   0  0
   13.1406   -7.8736    0.0000 C   0  0
   14.5648   -7.0466    0.0000 C   0  0
   15.2786   -6.6331    0.0000 C   0  0
   15.9889   -7.0431    0.0000 C   0  0
   16.7069   -6.6331    0.0000 C   0  0
   15.9965   -7.8702    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  7 10  2  0
  9 12  1  0
M  END
> <Source_Id>
C13309
HMDB04649

> <Synonyms>
2-Phytyl-1,4-naphthoquinone
 Demethylphylloquinone
Demethylphylloquinone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Phytyl-1,4-naphthoquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\CC1=CC(=O)c2ccccc2C1=O)\C

> <MMDid>
9479

> <Molecular_Formula>
C30H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.33413

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
    6.8546   -6.4433    0.0000 C   0  0  1  0  0  0
    6.8546   -7.8009    0.0000 C   0  0
    8.1443   -7.8009    0.0000 N   0  0
    8.1443   -6.4433    0.0000 C   0  0  2  0  0  0
    9.4340   -8.2081    0.0000 C   0  0
   10.2486   -7.1221    0.0000 C   0  0
    9.4340   -6.0360    0.0000 S   0  0
    9.8414   -9.4978    0.0000 C   0  0
   11.1989   -9.4978    0.0000 O   0  5
    9.0946  -10.5839    0.0000 O   0  0
    5.6437   -5.7441    0.0000 C   0  0  1  0  0  0
    4.4327   -6.4433    0.0000 C   0  0
    5.6437   -8.5000    0.0000 O   0  0
    5.6440   -4.3304    0.0000 O   0  0
   11.6199   -7.1224    0.0000 C   0  0
   12.4509   -8.2667    0.0000 O   0  0
   13.7960   -7.8300    0.0000 C   0  0
   13.7963   -6.4157    0.0000 C   0  0
   12.4514   -5.9785    0.0000 C   0  0
   12.7400   -9.6600    0.0000 Na  0  3
  1  2  1  6
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  4  7  1  1
  5  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
  2 13  2  0
 11 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
  6 15  1  6
M  CHG  2   9  -1  20   1
M  END
> <Source_Id>
C13310

> <Synonyms>
Faropenem sodium
 SUN 5555
 Fropenum sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Faropenem sodium

> <Canonical_Smiles>
[Na+].C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)[O-])C3CCCO3

> <MMDid>
9480

> <Molecular_Formula>
C12H14NNaO5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.04904

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   19.3252  -17.3878    0.0000 C   0  0
   19.3252  -18.7885    0.0000 C   0  0
   20.5411  -19.4887    0.0000 C   0  0
   21.7498  -18.7885    0.0000 C   0  0
   21.7498  -17.3878    0.0000 N   0  0
   20.5411  -16.6874    0.0000 C   0  0
   22.9541  -16.6946    0.0000 C   0  0
   24.1638  -17.3948    0.0000 C   0  0  2  0  0  0
   24.3113  -18.7921    0.0000 N   0  0
   25.6783  -19.0845    0.0000 C   0  0
   26.3785  -17.7814    0.0000 C   0  0
   25.4446  -16.8348    0.0000 C   0  0
   26.2465  -20.3646    0.0000 O   0  0
   22.9558  -15.2939    0.0000 O   0  0
  5  7  1  0
  8  7  1  1
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5  6  1  0
 10 13  2  0
  6  1  1  0
  7 14  2  0
M  END
> <Source_Id>
C13311

> <Synonyms>
Fasoracetam
 NS 105

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fasoracetam

> <Canonical_Smiles>
O=C([C@H]1CCC(=O)N1)N2CCCCC2

> <MMDid>
9481

> <Molecular_Formula>
C10H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.121178

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   22.1552  -16.1088    0.0000 N   0  0
   23.3683  -16.8070    0.0000 C   0  0
   24.5813  -16.1017    0.0000 C   0  0
   25.7942  -16.7999    0.0000 C   0  0  1  0  0  0
   27.0002  -16.0947    0.0000 C   0  0
   28.2132  -16.7929    0.0000 O   0  5
   22.0095  -14.7097    0.0000 C   0  0
   20.8841  -16.6751    0.0000 C   0  0
   19.9439  -15.6381    0.0000 C   0  0  1  0  0  0
   20.6434  -14.4282    0.0000 C   0  0  2  0  0  0
   19.9410  -13.2199    0.0000 C   0  0
   18.5460  -13.2214    0.0000 C   0  0
   17.8534  -14.4314    0.0000 C   0  0
   18.5487  -15.6396    0.0000 C   0  0
   23.3713  -18.2104    0.0000 O   0  0
   25.7973  -18.2033    0.0000 C   0  0
   26.9971  -14.6913    0.0000 O   0  0
   27.0081  -18.8988    0.0000 C   0  0
   27.0103  -20.2974    0.0000 C   0  0
   28.2281  -21.0000    0.0000 C   0  0
   29.4429  -20.2921    0.0000 C   0  0
   29.4398  -18.8887    0.0000 C   0  0
   28.2220  -18.1932    0.0000 C   0  0
   33.3685  -17.1737    0.0000 Ca  0  2
   22.1552  -16.1088    0.0000 N   0  0
   23.3683  -16.8070    0.0000 C   0  0
   23.3713  -18.2104    0.0000 O   0  0
   24.5813  -16.1017    0.0000 C   0  0
   25.7942  -16.7999    0.0000 C   0  0  1  0  0  0
   27.0002  -16.0947    0.0000 C   0  0
   28.2132  -16.7929    0.0000 O   0  5
   26.9971  -14.6913    0.0000 O   0  0
   25.7973  -18.2033    0.0000 C   0  0
   27.0081  -18.8988    0.0000 C   0  0
   27.0103  -20.2974    0.0000 C   0  0
   28.2281  -21.0000    0.0000 C   0  0
   29.4429  -20.2921    0.0000 C   0  0
   29.4398  -18.8887    0.0000 C   0  0
   28.2220  -18.1932    0.0000 C   0  0
   22.0095  -14.7097    0.0000 C   0  0
   20.6434  -14.4282    0.0000 C   0  0  2  0  0  0
   19.9439  -15.6381    0.0000 C   0  0  1  0  0  0
   18.5487  -15.6396    0.0000 C   0  0
   17.8534  -14.4314    0.0000 C   0  0
   18.5460  -13.2214    0.0000 C   0  0
   19.9410  -13.2199    0.0000 C   0  0
   20.8841  -16.6751    0.0000 C   0  0
  4  5  1  0
  1  2  1  0
  5  6  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  6
  2 15  2  0
  2  3  1  0
  4 16  1  1
  1  7  1  0
  5 17  2  0
  7 10  1  0
 16 18  1  0
  9  8  1  0
  8  1  1  0
  3  4  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 29 30  1  0
 25 26  1  0
 30 31  1  0
 42 41  1  0
 41 46  1  6
 46 45  1  0
 45 44  1  0
 44 43  1  0
 42 43  1  6
 26 27  2  0
 26 28  1  0
 29 33  1  1
 25 40  1  0
 30 32  2  0
 40 41  1  0
 33 34  1  0
 42 47  1  0
 47 25  1  0
 28 29  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  CHG  3   6  -1  24   2  31  -1
M  END
> <Source_Id>
C13326

> <Synonyms>
Kad 1229
 Mitiglinide calcium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kad 1229

> <Canonical_Smiles>
[Ca+2].[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc3ccccc3.[O-]C(=O)[C@H](CC(=O)N4C[C@H]5CCCC[C@H]5C4)Cc6ccccc6

> <MMDid>
9482

> <Molecular_Formula>
C38H48CaN2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.3138292

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   29.8026  -17.0672    0.0000 C   0  0
   29.8026  -18.4674    0.0000 C   0  0
   31.0182  -19.1675    0.0000 C   0  0
   32.2266  -18.4674    0.0000 C   0  0
   32.2266  -17.0672    0.0000 C   0  0
   31.0182  -16.3672    0.0000 C   0  0
   31.0200  -14.9671    0.0000 C   0  0
   32.2335  -14.2685    0.0000 C   0  0
   29.8082  -14.2654    0.0000 O   0  0
   33.4452  -14.9701    0.0000 C   0  0
   31.0200  -20.5677    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  7  9  2  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  3 11  1  0
M  END
> <Source_Id>
C13342
D01870

> <Synonyms>
p-Hydroxypropiophenone
 Paroxypropione
p-Hydroxypropiophenone (JAN)
 Paroxypropione (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
p-Hydroxypropiophenone

> <Canonical_Smiles>
CCC(=O)c1ccc(O)cc1

> <MMDid>
9483

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910582D

 38 37  0  0  1  0            999 V2000
   10.0572  -17.0087    0.0000 C   0  0
   10.0572  -18.4104    0.0000 C   0  0
   11.2748  -19.1077    0.0000 C   0  0  2  0  0  0
   12.4784  -18.4104    0.0000 C   0  0  2  0  0  0
   12.4784  -17.0087    0.0000 O   0  0
   11.2748  -16.3045    0.0000 C   0  0  2  0  0  0
   11.2767  -14.9028    0.0000 C   0  0
   11.2767  -20.5094    0.0000 N   0  0
   14.1838  -19.1069    0.0000 O   0  0
   12.4853  -14.2071    0.0000 N   0  0
   10.0626  -14.2040    0.0000 C   0  0
   15.9580  -18.4086    0.0000 C   0  0  1  0  0  0
   17.1656  -19.1069    0.0000 C   0  0  1  0  0  0
   18.3798  -18.4087    0.0000 C   0  0  1  0  0  0
   18.3788  -17.0070    0.0000 C   0  0  2  0  0  0
   17.1634  -16.3037    0.0000 C   0  0  2  0  0  0
   15.9492  -17.0089    0.0000 C   0  0  2  0  0  0
   14.7319  -16.3089    0.0000 N   0  0
   19.5950  -19.1052    0.0000 N   0  0
   17.1637  -20.5085    0.0000 O   0  0
   19.5930  -16.3018    0.0000 O   0  0
   17.1624  -14.9020    0.0000 O   0  0
   19.5962  -20.5067    0.0000 C   0  0
   20.8094  -18.4069    0.0000 C   0  0
   22.0175  -19.1033    0.0000 C   0  0
   20.8084  -17.0054    0.0000 O   0  0
   23.2319  -18.4052    0.0000 N   0  0
   19.5803  -14.8957    0.0000 C   0  0
   28.2859  -17.7272    0.0000 S   0  0
   29.6804  -17.7272    0.0000 O   0  0
   26.8913  -17.7272    0.0000 O   0  0
   28.2788  -19.1217    0.0000 O   0  0
   28.2788  -16.3326    0.0000 O   0  0
   28.2859  -17.7272    0.0000 S   0  0
   29.6804  -17.7272    0.0000 O   0  0
   26.8913  -17.7272    0.0000 O   0  0
   28.2788  -19.1217    0.0000 O   0  0
   28.2788  -16.3326    0.0000 O   0  0
 17 18  1  1
  1  2  1  0
 14 19  1  1
  4  9  1  6
 13 20  1  1
  2  3  1  0
 15 21  1  6
  7 10  1  0
 16 22  1  6
  3  4  1  0
 19 23  1  0
  7 11  1  0
 19 24  1  0
  4  5  1  0
 24 25  1  0
 12  9  1  6
 24 26  2  0
  5  6  1  0
 25 27  1  0
  6  1  1  0
 21 28  1  0
  6  7  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  3  8  1  6
 29 30  1  0
 29 31  1  0
 29 32  2  0
 29 33  2  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
 34 38  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10  29  30  31  32  33  34  35  36  37  38
M  SPA   1  5  29  30  31  32  33
M  SMT   1 2
M  SDI   1  4   25.6900  -20.0200   25.6900  -15.4000
M  SDI   1  4   30.6600  -15.4000   30.6600  -20.0200
M  END
> <Source_Id>
C13353

> <Synonyms>
Astromicin sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Astromicin sulfate

> <Canonical_Smiles>
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)C(C)N)[C@H](O)[C@@H]1N(C)C(=O)CN.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
9484

> <Molecular_Formula>
C17H39N5O14S2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.193497

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   25.1059  -18.2017    0.0000 C   0  0
   25.1059  -19.5964    0.0000 C   0  0
   26.2914  -20.2938    0.0000 C   0  0
   27.4770  -19.5964    0.0000 C   0  0
   27.4770  -18.2017    0.0000 C   0  0
   26.2914  -17.5043    0.0000 C   0  0
   23.8506  -20.2938    0.0000 O   0  0
   22.6651  -19.5964    0.0000 C   0  0
   28.7322  -17.5043    0.0000 C   0  0
   28.7322  -16.1095    0.0000 O   0  0
   29.9178  -18.2017    0.0000 N   0  0
   29.9178  -19.5964    0.0000 C   0  0
   31.3125  -17.7832    0.0000 C   0  0
   32.1493  -18.8990    0.0000 C   0  0
   31.3125  -20.0148    0.0000 C   0  0
   31.7485  -16.4584    0.0000 O   0  0
  7  8  1  0
  2  3  1  0
  5  9  1  0
  3  4  2  0
  4  5  1  0
  9 10  2  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C13355
D01883
DB04599

> <Synonyms>
Aniracetam
Aniracetam (JAN/USAN/INN)
ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Aniracetam

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)N2CCCC2=O

> <MMDid>
9485

> <Molecular_Formula>
C12H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.089544

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   13.3700  -10.1500    0.0000 C   0  0  1  0  0  0
   12.1800  -10.8500    0.0000 C   0  0  1  0  0  0
   13.3700   -8.8200    0.0000 C   0  0  1  0  0  0
   15.6800  -10.1500    0.0000 C   0  0
   10.9900  -10.1500    0.0000 C   0  0  1  0  0  0
   12.1800  -12.1800    0.0000 C   0  0
   14.5600   -8.1200    0.0000 C   0  0  2  0  0  0
   12.1800   -8.1200    0.0000 C   0  0
   13.3700   -7.4200    0.0000 C   0  0
   15.6800   -8.8200    0.0000 C   0  0
    9.8000  -10.8500    0.0000 C   0  0  2  0  0  0
   10.9900   -8.8200    0.0000 C   0  0  2  0  0  0
   10.9900  -12.8800    0.0000 C   0  0
   14.5600   -6.7200    0.0000 C   0  0
    9.8000  -12.1800    0.0000 C   0  0
    8.6100  -10.1500    0.0000 C   0  0
    9.8000   -9.4500    0.0000 C   0  0
    9.8000   -8.1200    0.0000 O   0  0
   13.3700   -6.0200    0.0000 O   0  0
    8.6100  -12.8800    0.0000 C   0  0
    7.4200  -10.8500    0.0000 C   0  0
    7.4200  -12.1800    0.0000 C   0  0
    6.2300  -12.8800    0.0000 O   0  0
   15.7753   -6.0249    0.0000 C   0  0
   16.9637   -6.7177    0.0000 O   0  0
   18.1601   -6.0335    0.0000 C   0  0
   19.3413   -6.7219    0.0000 C   0  0
   20.5413   -6.0355    0.0000 C   0  0
   18.1074   -4.6202    0.0000 O   0  0
   15.7845   -7.4413    0.0000 O   0  0
   16.9497   -8.1415    0.0000 C   0  0
   18.1758   -7.4620    0.0000 C   0  0
   19.4060   -8.2010    0.0000 C   0  0
   20.6227   -7.5262    0.0000 C   0  0
   16.9255   -9.5199    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  5  2  1  1
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  1
 14 19  2  0
 15 20  2  0
 16 21  1  0
 20 22  1  0
 22 23  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 22  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
  7 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 31 35  2  0
M  END
> <Source_Id>
C13358
LMST02030128

> <Synonyms>
Hydrocortisone butyrate propionate
 Hydrocortisone buteprate
 Hydrocortisone probutate
LMST02030128

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydrocortisone butyrate propionate

> <Canonical_Smiles>
CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC

> <MMDid>
9486

> <Molecular_Formula>
C28H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.277405

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   14.1458  -11.0408    0.0000 Xe  0  0
M  END
> <Source_Id>
C13373
D01901

> <Synonyms>
Xenon
Xenon (JAN)
 Xenopure (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Xenon

> <Canonical_Smiles>
[Xe]

> <MMDid>
9487

> <Molecular_Formula>
Xe

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
1

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.9041545

$$$$

  SciTegic01210910582D

 43 46  0  0  1  0            999 V2000
   29.1222  -17.0668    0.0000 C   0  0  2  0  0  0
   29.1222  -18.4497    0.0000 N   0  0
   30.3199  -19.1409    0.0000 C   0  0
   31.5174  -18.4497    0.0000 C   0  0
   31.5174  -17.0668    0.0000 C   0  0
   30.3199  -16.3754    0.0000 S   0  0
   27.7393  -17.0668    0.0000 C   0  0  1  0  0  0
   27.7393  -18.4497    0.0000 C   0  0
   26.5420  -16.3754    0.0000 N   0  0
   25.3444  -17.0668    0.0000 C   0  0
   25.3444  -18.4497    0.0000 O   0  0
   26.5420  -19.1409    0.0000 O   0  0
   24.1468  -16.3754    0.0000 C   0  0  2  0  0  0
   32.7332  -19.1520    0.0000 C   0  0
   30.3199  -20.5236    0.0000 C   0  0
   29.1056  -21.2247    0.0000 O   0  0
   31.5006  -21.2053    0.0000 O   0  5
   22.9300  -17.0784    0.0000 N   0  0
   21.7338  -16.3878    0.0000 C   0  0
   33.9355  -18.4579    0.0000 S   0  0
   35.1328  -19.1495    0.0000 C   0  0
   35.6025  -20.5196    0.0000 N   0  0
   36.9856  -20.4774    0.0000 N   0  0
   37.3732  -19.0785    0.0000 N   0  0
   36.2295  -18.2996    0.0000 N   0  0
   36.2295  -16.8915    0.0000 C   0  0
   20.5039  -17.0976    0.0000 C   0  0
   24.1465  -14.9285    0.0000 C   0  0
   25.3767  -14.2179    0.0000 C   0  0
   25.3764  -12.8024    0.0000 C   0  0
   24.1505  -12.0950    0.0000 C   0  0
   22.9202  -12.8057    0.0000 C   0  0
   22.9205  -14.2211    0.0000 C   0  0
   24.1502  -10.6822    0.0000 O   0  0
   21.7342  -14.9994    0.0000 O   0  0
   19.2660  -16.3822    0.0000 C   0  0
   18.0399  -17.0894    0.0000 C   0  0
   18.0393  -18.5049    0.0000 C   0  0
   19.2772  -19.2203    0.0000 N   0  0
   20.5034  -18.5130    0.0000 C   0  0
   19.2666  -14.9993    0.0000 O   0  0
   16.8197  -19.2086    0.0000 C   0  0
   32.8999  -21.2100    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
 25 26  1  0
 19 27  1  0
 13 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 28 33  1  0
 31 34  1  0
 19 35  2  0
 27 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 27 40  1  0
 36 41  1  0
 38 42  1  0
M  CHG  2  17  -1  43   1
M  END
> <Source_Id>
C13376

> <Synonyms>
Cefpiramide sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefpiramide sodium

> <Canonical_Smiles>
[Na+].Cc1cc(O)c(cn1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)c5ccc(O)cc5

> <MMDid>
9488

> <Molecular_Formula>
C25H23N8NaO7S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.102884

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   25.6815  -19.0570    0.0000 Hg  0  0
   27.4315  -19.0570    0.0000 Cl  0  0
   24.2815  -19.0570    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C13377
CPD-2501

> <Synonyms>
Mercuric chloride
 Mercury(II) chloride
mercuric chloride

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Mercuric chloride

> <Canonical_Smiles>
Cl[Hg]Cl

> <MMDid>
9489

> <Molecular_Formula>
Cl2Hg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.90352042

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   14.9383  -15.0436    0.0000 N   0  3
   15.3176  -14.3092    0.0000 C   0  0
   15.5210  -15.6299    0.0000 C   0  0
   14.2210  -14.6333    0.0000 C   0  0
   16.1314  -14.4436    0.0000 S   0  0
   14.9451  -13.5712    0.0000 C   0  5
   16.2555  -15.2574    0.0000 C   0  0
   15.3865  -16.4471    0.0000 C   0  0
   13.5072  -15.0471    0.0000 C   0  0
   14.1245  -13.5647    0.0000 C   0  0
   16.9900  -15.6367    0.0000 C   0  0
   13.5072  -15.8781    0.0000 C   0  0
   12.7831  -14.6367    0.0000 C   0  0
   17.6831  -15.1885    0.0000 C   0  0
   12.7831  -16.3023    0.0000 N   0  0
   14.2210  -16.2919    0.0000 N   0  0
   12.0727  -15.0471    0.0000 N   0  0
   18.4176  -15.5678    0.0000 O   0  0
   12.0727  -15.8781    0.0000 C   0  0
   19.1107  -15.1195    0.0000 P   0  0
   11.3589  -16.2919    0.0000 C   0  0
   19.8451  -15.4988    0.0000 O   0  0
   19.3624  -15.9057    0.0000 O   0  0
   19.0693  -14.2954    0.0000 O   0  0
   20.5383  -15.0505    0.0000 P   0  0
   21.2693  -15.4264    0.0000 O   0  0
   20.7900  -15.8367    0.0000 O   0  0
   20.4969  -14.2264    0.0000 O   0  0
   13.7177  -12.8469    0.0000 O   0  0
   14.9261  -12.7495    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
  5  7  1  0
 17 19  1  0
 10 29  1  0
  1  2  2  0
  6 30  1  0
M  CHG  2   1   1   6  -1
M  END
> <Source_Id>
C13378

> <Synonyms>
alpha,beta-Dihydroxyethyl-TPP
 alpha,beta-Dihydroxyethyl-ThDP
 2-(1,2-Dihydroxyethyl)-TPP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,beta-Dihydroxyethyl-TPP

> <Canonical_Smiles>
Cc1ncc(C[n+]2c(C)c(CCOP(=O)(O)OP(=O)(O)O)sc2[C-](O)CO)c(N)n1

> <MMDid>
9490

> <Molecular_Formula>
C14H22N4O9P2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.058276

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   24.3014  -18.3725    0.0000 O   0  0
   25.5132  -17.6709    0.0000 Al  0  0
   26.7250  -18.3653    0.0000 O   0  0
   25.5101  -16.2678    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Source_Id>
C13391

> <Synonyms>
Aluminum hydroxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aluminum hydroxide

> <Canonical_Smiles>
O[Al](O)O

> <MMDid>
9491

> <Molecular_Formula>
AlH3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.98975844

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   31.7100  -20.5100    0.0000 C   0  0
   30.8000  -19.3900    0.0000 C   0  0
   31.2200  -18.0600    0.0000 C   0  0
   32.4800  -17.4300    0.0000 C   0  0
   33.1100  -20.5100    0.0000 C   0  0
   33.6700  -18.0600    0.0000 C   0  0
   33.9500  -19.4600    0.0000 C   0  0
   29.9600  -17.2900    0.0000 C   0  0
   28.9100  -18.2000    0.0000 C   0  0
   29.4000  -19.3900    0.0000 C   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
M  END
> <Source_Id>
C13392

> <Synonyms>
Azulene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azulene

> <Canonical_Smiles>
c1ccc2cccc2cc1

> <MMDid>
9492

> <Molecular_Formula>
C10H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.0626

$$$$

  SciTegic01210910582D

 26 20  0  0  0  0            999 V2000
    8.1028  -11.7978    0.0000 C   0  0
    9.3212  -12.4904    0.0000 C   0  0
    6.8947  -12.4904    0.0000 C   0  0
    8.1028  -10.4007    0.0000 C   0  0
    9.3212  -13.9060    0.0000 C   0  0
   10.5292  -11.7918    0.0000 O   0  0
    6.8947  -13.9060    0.0000 C   0  0
    9.3036   -9.7024    0.0000 O   0  0
    6.8888   -9.7081    0.0000 O   0  0
    8.1028  -14.6161    0.0000 C   0  0
   11.7430  -12.4844    0.0000 C   0  0
   12.9440  -11.7861    0.0000 C   0  0
   11.7430  -13.8815    0.0000 O   0  0
   20.1666  -13.4506    0.0000 C   0  0
   18.9703  -14.1824    0.0000 O   0  5
   21.3887  -14.1250    0.0000 C   0  0
   20.1800  -11.9581    0.0000 O   0  0
   22.5850  -13.3932    0.0000 N   0  0
   16.5910  -14.3214    0.0000 Al  0  1
   17.1539  -12.0695    0.0000 O   0  5
   14.5504  -14.2509    0.0000 O   0  5
   20.1578   -8.4054    0.0000 C   0  0
   20.1508   -7.0071    0.0000 O   0  0
   18.9496   -9.1141    0.0000 O   0  5
   21.3733   -9.1019    0.0000 O   0  5
   16.5910   -8.9802    0.0000 Mg  0  2
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  7 10  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  1  0
 22 24  1  0
 22 25  1  0
 22 23  2  0
M  CHG  7  15  -1  19   3  20  -1  21  -1  24  -1  25  -1  26   2
M  END
> <Source_Id>
C13400

> <Synonyms>
Bufferin
 Aspirin softam

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bufferin

> <Canonical_Smiles>
[OH-].[OH-].[Mg+2].[Al+3].CC(=O)Oc1ccccc1C(=O)O.NCC(=O)[O-].[O-]C(=O)[O-]

> <MMDid>
9493

> <Molecular_Formula>
C12H14AlMgNO11

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.94269544

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   18.2306  -14.5033    0.0000 C   0  0
   18.2306  -15.9298    0.0000 C   0  0
   19.4350  -13.7957    0.0000 C   0  0
   16.9267  -14.0705    0.0000 N   0  0
   19.4350  -16.6140    0.0000 N   0  0
   16.9267  -16.3625    0.0000 N   0  0
   20.6570  -14.5324    0.0000 N   0  0
   19.4350  -12.4159    0.0000 O   0  0
   16.1083  -15.2281    0.0000 C   0  0
   16.3072  -12.7899    0.0000 C   0  0
   20.6570  -15.8772    0.0000 C   0  0
   19.4350  -18.0464    0.0000 C   0  0
   21.9258  -13.7084    0.0000 C   0  0
   21.9082  -16.5321    0.0000 O   0  0
   29.7084  -15.0377    0.0000 C   0  0
   30.9149  -15.7371    0.0000 C   0  0
   28.4902  -15.7371    0.0000 C   0  0
   29.7142  -13.7789    0.0000 C   0  0
   30.9149  -17.1360    0.0000 C   0  0
   28.4902  -17.1360    0.0000 C   0  0
   28.4960  -13.0679    0.0000 O   0  0
   30.9206  -13.0739    0.0000 O   0  5
   29.7084  -17.8412    0.0000 C   0  0
   32.5983  -13.0928    0.0000 Na  0  3
   24.9900  -15.2600    0.0000 O   0  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
 11 14  2  0
  6  9  2  0
  7 11  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 20 23  1  0
M  CHG  2  22  -1  24   1
M  STY  2   1 GEN   2 GEN
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  25
M  SDI   1  4   14.2800  -18.8300   14.2800  -11.4100
M  SDI   1  4   25.7600  -11.4100   25.7600  -18.8300
M  SAL   2 10  15  16  17  18  19  20  21  22  23  24
M  SDI   2  4   27.3700  -18.3400   27.3700  -12.1100
M  SDI   2  4   34.2300  -12.1100   34.2300  -18.3400
M  END
> <Source_Id>
C13403
D02409

> <Synonyms>
Sodium caffeine benzoate
Caffeine and sodium benzoate (JP15)
 Sodium caffeine benzoate
 Annaca (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Sodium caffeine benzoate

> <Canonical_Smiles>
O.[Na+].CN1C(=O)N(C)c2ncn(C)c2C1=O.[O-]C(=O)c3ccccc3

> <MMDid>
9494

> <Molecular_Formula>
C15H17N4NaO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.109666

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   32.3787  -19.8801    0.0000 C   0  0
   31.5323  -18.7516    0.0000 C   0  0
   31.8850  -17.4115    0.0000 C   0  0
   33.1545  -16.7768    0.0000 C   0  0
   33.7893  -19.8801    0.0000 C   0  0
   34.3536  -17.4115    0.0000 C   0  0
   34.6357  -18.8222    0.0000 C   0  0
   30.6859  -16.6357    0.0000 C   0  0
   29.6280  -17.5526    0.0000 C   0  0
   30.1217  -18.7516    0.0000 C   0  0
   29.3458  -19.8801    0.0000 C   0  0
   30.6859  -15.2251    0.0000 S   0  0
   35.5526  -16.5652    0.0000 C   0  0
   36.7516  -17.2705    0.0000 C   0  0
   35.5526  -15.1545    0.0000 C   0  0
   30.6859  -13.8144    0.0000 O   0  5
   29.2753  -15.2251    0.0000 O   0  0
   32.0966  -15.2251    0.0000 O   0  0
   27.9395  -19.9103    0.0000 C   0  0
   28.5700  -13.8144    0.0000 Na  0  3
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
 10 11  1  0
  8 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 12 17  2  0
 12 18  2  0
 11 19  1  0
M  CHG  2  16  -1  20   1
M  END
> <Source_Id>
C13414

> <Synonyms>
Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate

> <Canonical_Smiles>
[Na+].CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-]

> <MMDid>
9495

> <Molecular_Formula>
C15H17NaO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.079611

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
    2.2875  -13.3458    0.0000 C   0  0
    3.0042  -13.7583    0.0000 C   0  0
    3.7167  -13.3500    0.0000 C   0  0
    4.4334  -13.7625    0.0000 O   0  0
    5.1500  -13.3541    0.0000 C   0  0
    5.8667  -13.7666    0.0000 C   0  0
    6.5834  -13.3583    0.0000 C   0  0
    1.5684  -13.7574    0.0000 C   0  0
    5.1518  -12.5250    0.0000 O   0  0
    5.8649  -14.5958    0.0000 C   0  0
    7.3000  -12.9417    0.0000 N   0  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  1  8  1  0
  5  9  2  0
  4  5  1  0
  6 10  2  0
  2  3  1  0
  7 11  3  0
M  STY  1   1 MON
M  SLB  1   1   1
M  SAL   1 11   1   2   3   4   5   6   7   8   9  10  11
M  SDI   1  4    0.6200  -15.3200    0.6200  -12.0300
M  SDI   1  4    7.7400  -12.0300    7.7400  -15.3200
M  END
> <Source_Id>
C13415
D07893

> <Synonyms>
n-Butyl-2-cyanoacrylate
 Butyl 2-cyanoacrylate polymers
 Histoacryl
Enbucrilate (INN)
 Histoacryl (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
n-Butyl-2-cyanoacrylate

> <Canonical_Smiles>
CCCCOC(=O)C(=C)C#N

> <MMDid>
9496

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
    8.7782   -9.3815    0.0000 Na  0  3
   17.1189  -11.4745    0.0000 C   0  0
   15.9899  -10.7970    0.0000 C   0  0  1  0  0  0
   18.2932  -10.7970    0.0000 C   0  0  1  0  0  0
   17.1189  -12.7842    0.0000 C   0  0
   14.8155  -11.4745    0.0000 C   0  0
   15.9899   -9.4872    0.0000 C   0  0
   18.3141   -9.5195    0.0000 C   0  0  1  0  0  0
   15.9899  -13.4617    0.0000 C   0  0
   14.8155  -12.7842    0.0000 C   0  0
   13.6412  -10.7970    0.0000 C   0  0
   17.1642   -8.8098    0.0000 C   0  0
   18.3837   -8.1322    0.0000 C   0  0
   13.6863  -13.4617    0.0000 C   0  0
   12.5121  -11.4745    0.0000 C   0  0
   12.5121  -12.7842    0.0000 C   0  0
   11.3377  -13.4617    0.0000 O   0  0
   10.2086  -12.7842    0.0000 S   0  0
    8.8537  -12.1519    0.0000 O   0  0
    9.5311  -14.0941    0.0000 O   0  0
   10.8409  -11.5196    0.0000 O   0  5
   20.6419  -10.7970    0.0000 C   0  0
   20.6419   -9.4421    0.0000 C   0  0
   19.4676   -8.7645    0.0000 C   0  0
   19.4606   -7.3673    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  1
 10 14  1  0
 11 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
  8 12  1  0
  9 10  1  0
 15 16  1  0
  3  7  1  1
  4 22  1  1
 22 23  1  0
 23 24  1  0
  8 24  1  0
 24 25  2  0
M  CHG  2   1   1  21  -1
M  END
> <Source_Id>
C13416

> <Synonyms>
Sodium equilin sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium equilin sulfate

> <Canonical_Smiles>
[Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

> <MMDid>
9497

> <Molecular_Formula>
C18H19NaO5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.085091

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
   13.5009  -11.4085    0.0000 C   0  0  1  0  0  0
   13.4718  -12.7606    0.0000 C   0  0  2  0  0  0
   14.6257  -10.7208    0.0000 C   0  0  2  0  0  0
   12.3061  -10.7384    0.0000 C   0  0
   13.1162  -10.1031    0.0000 C   0  0
   12.3237  -13.4426    0.0000 C   0  0  1  0  0  0
   15.8205  -12.7373    0.0000 C   0  0
   15.8088  -11.3852    0.0000 C   0  0
   14.6140   -9.3629    0.0000 C   0  0
   11.1230  -11.4261    0.0000 C   0  0  1  0  0  0
   11.1290  -12.7723    0.0000 C   0  0  2  0  0  0
   12.3237  -14.7947    0.0000 C   0  0
   15.8497   -8.7102    0.0000 C   0  0
   13.3959   -8.6576    0.0000 O   0  0
    9.9109  -10.7267    0.0000 O   0  0
    9.9808  -13.4484    0.0000 C   0  0  2  0  0  0
   11.1523  -15.4765    0.0000 C   0  0
   17.0502   -9.4503    0.0000 O   0  0
    9.9925  -14.8064    0.0000 C   0  0
    8.8035  -12.7840    0.0000 C   0  0
   18.2509   -8.7567    0.0000 C   0  0
    8.8151  -15.4941    0.0000 C   0  0
    7.6263  -13.4600    0.0000 C   0  0
   19.4573   -9.4503    0.0000 C   0  0
   18.2392   -7.3464    0.0000 O   0  0
    7.6087  -14.8878    0.0000 C   0  0
   20.6636   -8.7567    0.0000 C   0  0
   21.8583   -9.4503    0.0000 C   0  0
    6.4175  -15.6124    0.0000 O   0  0
    9.9702  -12.0514    0.0000 C   0  0
   23.0676   -8.7562    0.0000 C   0  0
   24.2735   -9.4562    0.0000 C   0  0
   15.9702  -10.3542    0.0000 O   0  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
 11  6  1  1
  6 12  1  6
  9 13  1  0
  9 14  2  0
 10 15  1  1
 11 16  1  0
 12 17  1  0
 13 18  1  0
 16 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 24 27  1  0
 27 28  1  0
  7  8  1  0
 10 11  1  0
 17 19  1  0
 23 26  1  0
 26 29  2  0
  1  2  1  0
 16 30  1  1
  1  3  1  0
 28 31  1  0
  1  4  1  0
 31 32  1  0
  1  5  1  1
  3 33  1  6
M  END
> <Source_Id>
C13422
LMST02030129

> <Synonyms>
Hydrocortisone caproate
 [2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo- 1,2,6,7,8,9,10,11,12,13,14,15,16,17- tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate
LMST02030129

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydrocortisone caproate

> <Canonical_Smiles>
CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
9498

> <Molecular_Formula>
C27H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.28249

$$$$

  SciTegic01210910582D

 36 38  0  0  0  0            999 V2000
    4.6132  -12.3733    0.0000 C   0  0
    4.6061  -10.9749    0.0000 C   0  0
    3.3915  -10.2817    0.0000 C   0  0
    2.1841  -10.9871    0.0000 C   0  0
    2.1912  -12.3855    0.0000 C   0  0
    3.4056  -13.0785    0.0000 C   0  0
    9.4581  -10.9749    0.0000 C   0  0
    8.2434  -10.2756    0.0000 C   0  0
    7.0304  -10.9781    0.0000 C   0  0
    7.0323  -12.3797    0.0000 N   0  0
    8.2471  -13.0789    0.0000 C   0  0
    9.4599  -12.3765    0.0000 C   0  0
   17.9602  -13.1951    0.0000 C   0  0
   15.1148  -14.5247    0.0000 N   0  0
   18.2160  -14.5583    0.0000 C   0  0
   15.9774  -15.6284    0.0000 C   0  0
   17.3773  -15.6384    0.0000 C   0  0
   15.4391  -13.1680    0.0000 C   0  0
   16.7969  -12.5746    0.0000 C   0  0
   16.8219  -11.1827    0.0000 C   0  0
   15.5585  -10.3843    0.0000 C   0  0
   14.2940  -10.9777    0.0000 C   0  0
   14.2928  -12.3697    0.0000 C   0  0
   13.0812  -10.2756    0.0000 C   0  0
   11.8734  -10.9749    0.0000 C   0  0
   10.6658  -10.2756    0.0000 C   0  0
    5.8209  -13.0724    0.0000 C   0  0
   13.0812   -8.8772    0.0000 O   0  0
   23.2428  -12.3590    0.0000 O   0  0
   24.4550  -11.6612    0.0000 C   0  0
   25.6675  -12.3590    0.0000 C   0  0
   26.8799  -11.6612    0.0000 C   0  0
   28.0922  -12.3590    0.0000 C   0  0
   29.3047  -11.6612    0.0000 O   0  0
   24.4550  -10.2584    0.0000 O   0  0
   28.0922  -13.7618    0.0000 O   0  0
  9 10  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
 12  7  1  0
 25 26  1  0
 26  7  1  0
  5  6  2  0
 10 27  1  0
 27  1  1  0
 19 13  1  0
 24 28  2  0
  6  1  1  0
 18 14  1  0
 13 15  1  0
 14 16  1  0
  1  2  2  0
 15 17  1  0
 16 17  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  7  8  1  0
  8  9  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 30 35  2  0
 33 36  2  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  8  29  30  31  32  33  34  35  36
M  SMT   1 x
M  SDI   1  4   21.7000  -15.4467   21.7000   -8.7267
M  SDI   1  4   31.1267   -8.7267   31.1267  -15.4467
M  END
> <Source_Id>
C13424

> <Synonyms>
Zanapezil fumarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zanapezil fumarate

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4CCCCNc4c3

> <MMDid>
9499

> <Molecular_Formula>
C29H36N2O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.262423

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   39.2054  -17.2716    0.0000 C   0  0
   38.0114  -16.5853    0.0000 C   0  0
   40.3992  -16.5795    0.0000 C   0  0
   39.2111  -18.6559    0.0000 C   0  0
   36.8175  -17.2775    0.0000 C   0  0
   41.5990  -17.2716    0.0000 C   0  0
   40.4050  -19.3365    0.0000 C   0  0
   41.5990  -18.6444    0.0000 C   0  0
   43.2045  -19.6776    0.0000 I   0  0
   35.6212  -16.5895    0.0000 C   0  0
   34.4272  -17.2816    0.0000 C   0  0
   33.2298  -16.5910    0.0000 C   0  0
   32.0350  -17.2815    0.0000 C   0  0
   30.8395  -16.5920    0.0000 C   0  0
   29.6419  -17.2800    0.0000 C   0  0
   28.4501  -16.5970    0.0000 C   0  0
   27.2584  -17.2870    0.0000 C   0  0
   26.0666  -16.6039    0.0000 C   0  0
   24.8748  -17.2939    0.0000 C   0  0
   23.6831  -16.6109    0.0000 C   0  0
   23.6787  -15.2310    0.0000 C   0  0
   22.4903  -17.3047    0.0000 C   0  0
   21.2930  -16.6186    0.0000 C   0  0
   20.1015  -17.3123    0.0000 O   0  0
   21.2883  -15.2387    0.0000 O   0  0
  1  4  1  0
 12 13  1  0
  2  5  1  0
 13 14  1  0
  3  6  1  0
 14 15  1  0
  4  7  2  0
 15 16  1  0
  6  8  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  5 10  1  0
 20 21  1  0
  1  2  1  0
 20 22  1  0
 10 11  1  0
 22 23  1  0
  1  3  2  0
 23 24  1  0
 11 12  1  0
 23 25  2  0
M  ISO  1   9 123
M  END
> <Source_Id>
C13426

> <Synonyms>
I-123 BMIPP
 123I-15-(p-iodophenyl)-3-R,S-methylpentadecanoic acid
 I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
I-123 BMIPP

> <Canonical_Smiles>
CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O

> <MMDid>
9500

> <Molecular_Formula>
C22H35IO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.168173

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   21.2800  -12.4600    0.0000 C   0  0
   21.2800  -13.8600    0.0000 C   0  0
   22.4700  -14.5600    0.0000 C   0  0
   23.7300  -13.8600    0.0000 C   0  0
   23.7300  -12.4600    0.0000 N   0  0
   22.4700  -11.7600    0.0000 C   0  0
   24.9200  -11.7600    0.0000 O   0  5
   24.9200  -14.5600    0.0000 S   0  0
   28.9100  -14.5600    0.0000 O   0  5
   32.5500  -13.8600    0.0000 C   0  0
   32.5500  -12.4600    0.0000 C   0  0
   31.3600  -11.7600    0.0000 C   0  0
   30.1000  -12.4600    0.0000 C   0  0
   30.1000  -13.8600    0.0000 N   0  0
   31.3600  -14.5600    0.0000 C   0  0
   28.9100  -11.7600    0.0000 S   0  0
   26.5300  -13.1600    0.0000 Zn  0  2
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  2  0
 14  9  1  0
 13 16  2  0
M  CHG  3   7  -1   9  -1  17   2
M  END
> <Source_Id>
C13427
D01938

> <Synonyms>
Pyrithione zinc
 Zinc pyrithione
Zinc pyrithione (JAN)
 Pyrithione zinc (USAN/INN)
 Sebulon shampoo (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pyrithione zinc

> <Canonical_Smiles>
[Zn+2].[O-]N1C=CC=CC1=S.[O-]N2C=CC=CC2=S

> <MMDid>
9501

> <Molecular_Formula>
C10H8N2O2S2Zn

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.9318666

$$$$

  SciTegic01210910582D

 54 52  0  0  1  0            999 V2000
   30.8112  -22.3825    0.0000 C   0  0
   30.8112  -20.9823    0.0000 C   0  0
   32.0248  -23.0826    0.0000 C   0  0
   29.5977  -23.0826    0.0000 N   0  0
   32.0248  -20.2823    0.0000 C   0  0
   29.5918  -20.2764    0.0000 I   0  0
   33.2383  -22.3884    0.0000 C   0  0
   32.0188  -24.4828    0.0000 I   0  0
   28.3841  -22.3942    0.0000 C   0  0
   33.2383  -20.9882    0.0000 C   0  0
   32.0248  -18.8821    0.0000 C   0  0
   34.4519  -23.0769    0.0000 N   0  0
   27.1823  -23.0885    0.0000 C   0  0
   28.3783  -20.9882    0.0000 O   0  0
   34.4519  -20.2707    0.0000 I   0  0
   30.8112  -18.1820    0.0000 O   0  0
   33.2383  -18.1820    0.0000 O   0  5
   35.6594  -22.3768    0.0000 C   0  0
   36.8671  -23.0709    0.0000 C   0  0
   35.6537  -20.9765    0.0000 O   0  0
   35.4197  -18.1298    0.0000 Na  0  3
   26.7512  -15.3718    0.0000 C   0  0
   27.9666  -14.7173    0.0000 C   0  0
   27.9666  -13.3148    0.0000 C   0  0
   26.7979  -12.6135    0.0000 C   0  0
   25.5824  -13.3148    0.0000 C   0  0
   25.5824  -14.6706    0.0000 C   0  0
   24.3201  -15.3718    0.0000 N   0  0
   24.3669  -12.5668    0.0000 I   0  0
   26.7979  -11.2110    0.0000 C   0  0
   28.0134  -10.5097    0.0000 O   0  0
   25.5824  -10.5097    0.0000 O   0  0
   29.1822  -12.6135    0.0000 I   0  0
   29.1822  -15.4186    0.0000 N   0  0
   26.7512  -16.7744    0.0000 I   0  0
   23.1046  -14.6238    0.0000 C   0  0
   21.8891  -15.3251    0.0000 C   0  0
   23.1046  -13.2213    0.0000 O   0  0
   30.3977  -14.7173    0.0000 C   0  0
   31.6132  -15.4186    0.0000 C   0  0
   30.3977  -13.3148    0.0000 O   0  0
   33.0138  -13.1835    0.0000 C   0  0
   34.2278  -12.4831    0.0000 N   0  0
   35.4418  -13.1835    0.0000 C   0  0
   36.6558  -12.4831    0.0000 C   0  0  1  0  0  0
   37.8698  -13.1835    0.0000 C   0  0  2  0  0  0
   39.0838  -12.4831    0.0000 C   0  0  1  0  0  0
   40.2978  -13.1368    0.0000 C   0  0  1  0  0  0
   41.4652  -12.4364    0.0000 C   0  0
   42.6791  -13.1368    0.0000 O   0  0
   36.6558  -11.0823    0.0000 O   0  0
   37.8698  -14.5842    0.0000 O   0  0
   39.0371  -11.0823    0.0000 O   0  0
   40.2978  -14.5842    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 10  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
 27 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  1  0
 23 34  1  0
 22 35  1  0
 28 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 51  1  6
 46 52  1  6
 47 53  1  6
 48 54  1  1
M  CHG  2  17  -1  21   1
M  STY  2   1 GEN   2 GEN
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  6  16  17  18  19  20  21
M  SDI   1  4   25.2000  -24.7800   25.2000  -17.6400
M  SDI   1  4   38.4300  -17.6400   38.4300  -24.7800
M  SAL   2 15  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
M  SAL   2 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   2  3  52  53  54
M  SDI   2  4   20.1600  -17.1500   20.1600   -9.5900
M  SDI   2  4   43.6100   -9.5900   43.6100  -17.1500
M  END
> <Source_Id>
C13429

> <Synonyms>
Meglumine sodium amidotrizoate
 Urovision

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Meglumine sodium amidotrizoate

> <Canonical_Smiles>
[Na+].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I.CC(=O)Nc2c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c2I

> <MMDid>
9502

> <Molecular_Formula>
C29H34I6N5NaO13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1444.631893

$$$$

  SciTegic01210910582D

 44 46  0  0  0  0            999 V2000
   11.1109   -2.0538    0.0000 C   0  0
    9.8971   -2.7541    0.0000 C   0  0
   11.1109   -0.6533    0.0000 C   0  0
    8.7299   -2.0538    0.0000 C   0  0
    7.4694   -2.7541    0.0000 C   0  0  2  0  0  0
    7.4694   -4.1547    0.0000 C   0  0  2  0  0  0
    8.6832   -3.4544    0.0000 O   0  0
    6.3022   -2.0538    0.0000 C   0  0  2  0  0  0
    6.3022   -4.8549    0.0000 C   0  0
    8.7299   -4.8549    0.0000 C   0  0
    5.0885   -2.7541    0.0000 C   0  0
    5.5553   -0.8400    0.0000 C   0  0
    6.9559   -0.8400    0.0000 C   0  0
    5.0885   -4.1547    0.0000 C   0  0  2  0  0  0
    3.8747   -4.8549    0.0000 O   0  0
   12.3247   -2.7541    0.0000 C   0  0
   12.3247   -4.1547    0.0000 C   0  0
   13.5386   -4.8549    0.0000 C   0  0
   13.5386   -6.2555    0.0000 C   0  0
   14.7524   -6.9557    0.0000 C   0  0
   14.7524   -8.3564    0.0000 C   0  0
   15.9663   -9.0567    0.0000 C   0  0
   15.9663  -10.4572    0.0000 C   0  0
   17.1801  -11.1575    0.0000 C   0  0
   17.1801  -12.5581    0.0000 C   0  0
   18.3939  -13.2585    0.0000 C   0  0
   18.3939  -14.6590    0.0000 C   0  0
   19.6078  -15.3594    0.0000 C   0  0
   19.6078  -16.7599    0.0000 C   0  0
   20.8215  -17.4602    0.0000 C   0  0
   12.3247   -6.9557    0.0000 C   0  0
   18.3939  -10.4572    0.0000 C   0  0
   20.8215  -14.6590    0.0000 C   0  0
   22.0265  -18.1534    0.0000 C   0  0
   22.0288  -19.5534    0.0000 C   0  0  2  0  0  0
   23.2423  -20.2514    0.0000 C   0  0
   24.4536  -19.5495    0.0000 C   0  0  2  0  0  0
   24.4514  -18.1495    0.0000 C   0  0
   23.2378  -17.4514    0.0000 C   0  0  1  0  0  0
   25.6685  -20.2483    0.0000 O   0  0
   22.5399  -16.2400    0.0000 C   0  0
   21.6532  -20.9067    0.0000 C   0  0
   23.9399  -16.2400    0.0000 C   0  0
   20.6732  -19.9267    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  5  4  1  0
  5  6  1  0
  5  7  1  6
  5  8  1  0
  6  9  1  0
  6 10  1  1
  8 11  1  0
  8 12  1  6
  8 13  1  1
  9 14  1  0
 14 15  1  1
  6  7  1  6
 11 14  1  0
  1 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 24 32  1  0
 28 33  1  0
 30 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 37 40  1  6
 39 41  1  6
 35 42  1  6
 39 43  1  1
 35 44  1  1
M  END
> <Source_Id>
C13431
LMPR01070283

> <Synonyms>
9'-cis-Neoxanthin
LMPR01070283

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9'-cis-Neoxanthin

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C

> <MMDid>
9503

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910582D

 44 47  0  0  0  0            999 V2000
   19.1800   -4.9570    0.0000 C   0  0
   17.9651   -5.6580    0.0000 C   0  0
   19.1800   -3.5550    0.0000 C   0  0
   16.7968   -4.9570    0.0000 C   0  0
   15.5350   -5.6580    0.0000 C   0  0  2  0  0  0
   15.5350   -7.0599    0.0000 C   0  0  2  0  0  0
   16.7501   -6.3589    0.0000 O   0  0
   14.3667   -4.9570    0.0000 C   0  0  2  0  0  0
   14.3667   -7.7610    0.0000 C   0  0
   16.7968   -7.7610    0.0000 C   0  0
   13.1516   -5.6580    0.0000 C   0  0
   13.6189   -3.7419    0.0000 C   0  0
   15.0209   -3.7419    0.0000 C   0  0
   13.1516   -7.0599    0.0000 C   0  0  2  0  0  0
   11.9366   -7.7610    0.0000 O   0  0
   20.3898   -5.6557    0.0000 C   0  0
   20.3939   -7.0501    0.0000 C   0  0
   21.6064   -7.7503    0.0000 C   0  0
   21.6063   -9.1506    0.0000 C   0  0
   22.8187   -9.8507    0.0000 C   0  0
   22.8186  -11.2510    0.0000 C   0  0
   24.0311  -11.9512    0.0000 C   0  0
   24.0309  -13.3514    0.0000 C   0  0
   25.2436  -14.0517    0.0000 C   0  0
   25.2434  -15.4519    0.0000 C   0  0
   26.4559  -16.1521    0.0000 C   0  0
   26.4558  -17.5522    0.0000 C   0  0
   27.6683  -18.2525    0.0000 C   0  0
   27.6707  -19.6452    0.0000 C   0  0
   28.8839  -20.3451    0.0000 C   0  0
   28.8809  -21.7404    0.0000 C   0  0  1  0  0  0
   27.6672  -22.4377    0.0000 C   0  0  2  0  0  0
   27.6641  -23.8372    0.0000 C   0  0
   28.8746  -24.5396    0.0000 C   0  0  2  0  0  0
   30.0885  -23.8423    0.0000 C   0  0
   30.0915  -22.4428    0.0000 C   0  0  1  0  0  0
   20.3944   -9.8500    0.0000 C   0  0
   26.4581  -13.3506    0.0000 C   0  0
   28.8840  -17.5493    0.0000 C   0  0
   28.8716  -25.9358    0.0000 O   0  0
   26.4530  -23.1368    0.0000 C   0  0
   27.6659  -21.0375    0.0000 O   0  0
   30.4689  -21.0894    0.0000 C   0  0
   31.4955  -22.4427    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  5  4  1  0
  5  6  1  0
  5  7  1  6
  5  8  1  0
  6  9  1  0
  6 10  1  1
  8 11  1  0
  8 12  1  6
  8 13  1  1
  9 14  1  0
 14 15  1  1
  6  7  1  6
 11 14  1  0
  1 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  1  0
 19 37  1  0
 24 38  1  0
 28 39  1  0
 34 40  1  6
 32 41  1  6
 32 42  1  1
 31 42  1  1
 36 43  1  6
 36 44  1  1
M  END
> <Source_Id>
C13433
LMPR01070284

> <Synonyms>
9-cis-Violaxanthin
LMPR01070284

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9-cis-Violaxanthin

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C

> <MMDid>
9504

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   27.7757  -14.8912    0.0000 C   0  0  2  0  0  0
   27.7757  -16.2903    0.0000 N   0  0
   28.9873  -16.9897    0.0000 C   0  0
   30.1990  -16.2903    0.0000 C   0  0
   30.1990  -14.8912    0.0000 C   0  0
   28.9873  -14.1917    0.0000 S   0  0
   26.3765  -14.8912    0.0000 C   0  0  1  0  0  0
   26.3765  -16.2903    0.0000 C   0  0
   25.1650  -14.1917    0.0000 N   0  0
   23.9532  -14.8912    0.0000 C   0  0
   23.9532  -16.2903    0.0000 O   0  0
   25.1650  -16.9897    0.0000 O   0  0
   22.7416  -14.1917    0.0000 C   0  0  1  0  0  0
   31.4293  -17.0009    0.0000 C   0  0
   28.9873  -18.3886    0.0000 C   0  0
   27.7589  -19.0980    0.0000 O   0  0
   30.1820  -19.0785    0.0000 O   0  0
   21.5104  -14.9029    0.0000 C   0  0
   20.3003  -14.2042    0.0000 C   0  0
   19.0901  -14.9029    0.0000 C   0  0
   19.0901  -16.3002    0.0000 C   0  0
   20.3003  -16.9989    0.0000 C   0  0
   21.5104  -16.3002    0.0000 C   0  0
   22.7416  -12.7880    0.0000 N   0  0
   32.6458  -16.2987    0.0000 O   0  0
   33.8572  -16.9984    0.0000 C   0  0
   35.0376  -16.3171    0.0000 C   0  0
   33.8574  -18.4170    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C13440
DB00689

> <Synonyms>
Cefaloglycin
 Cephaloglycin anhydrous
Cephaloglycin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Cefaloglycin

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
9505

> <Molecular_Formula>
C18H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.099458

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   25.8725  -12.3111    0.0000 C   0  0
   25.8725  -13.7014    0.0000 C   0  0
   27.1238  -14.3965    0.0000 C   0  0
   28.3055  -13.7014    0.0000 C   0  0
   28.3055  -12.3111    0.0000 C   0  0
   27.1238  -11.6160    0.0000 C   0  0
   29.6262  -14.1880    0.0000 N   0  0
   30.4604  -13.0063    0.0000 C   0  0
   29.6262  -11.8941    0.0000 C   0  0
   24.6908  -11.6160    0.0000 O   0  0
   23.4396  -12.3111    0.0000 C   0  0
   24.6908  -14.3965    0.0000 O   0  0
   23.4396  -13.7014    0.0000 C   0  0
   31.8506  -12.9862    0.0000 C   0  0  1  0  0  0
   32.5719  -14.1948    0.0000 C   0  0
   32.5198  -11.7876    0.0000 N   0  0
   33.9360  -11.7678    0.0000 C   0  0
   31.8001  -10.5816    0.0000 C   0  0
   30.3912  -10.6021    0.0000 C   0  0
   33.9360  -14.2449    0.0000 C   0  0  1  0  0  0
   34.6422  -12.9525    0.0000 C   0  0  2  0  0  0
   34.6544  -15.3783    0.0000 C   0  0
   36.0215  -12.9332    0.0000 C   0  0  1  0  0  0
   36.7351  -14.1299    0.0000 O   0  0
   36.0575  -15.4126    0.0000 C   0  0
   33.9819  -16.6691    0.0000 C   0  0
   32.6153  -16.6269    0.0000 O   0  0
   34.7171  -17.8154    0.0000 O   0  0
   36.6980  -11.7223    0.0000 C   0  0
   31.9473  -17.8402    0.0000 C   0  0
   30.5299  -17.8684    0.0000 C   0  0
   29.8573  -19.0889    0.0000 N   0  0
   28.4445  -19.1165    0.0000 C   0  0
   30.5854  -20.2936    0.0000 C   0  0
   25.3164  -16.9685    0.0000 Cl  0  0
   25.3164  -16.9685    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  9  1  0
 20 15  1  1
 21 17  1  1
 20 22  1  0
 21 23  1  0
 21 20  1  0
 23 24  1  0
 24 25  1  0
 22 25  2  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  6
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  35  36
M  SPA   1  1  35
M  SMT   1 2
M  SDI   1  4   23.8000  -17.7100   23.8000  -15.9600
M  SDI   1  4   26.0400  -15.9600   26.0400  -17.7100
M  END
> <Source_Id>
C13441

> <Synonyms>
Dimethylaminoethyl reserpilinate dihydrochloride
 Paratensiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethylaminoethyl reserpilinate dihydrochloride

> <Canonical_Smiles>
Cl.Cl.COc1cc2[nH]c3[C@H]4C[C@H]5[C@@H](CN4CCc3c2cc1OC)[C@H](C)OC=C5C(=O)OCCN(C)C

> <MMDid>
9506

> <Molecular_Formula>
C26H37Cl2N3O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.21102742

$$$$

  SciTegic01210910582D

 78 81  0  0  1  0            999 V2000
    9.3756  -11.8917    0.0000 C   0  0
   10.5873  -11.1922    0.0000 C   0  0
   11.7990  -11.8917    0.0000 C   0  0
   13.0106  -11.1922    0.0000 C   0  0
   14.2223  -11.8917    0.0000 C   0  0
   15.4340  -11.1922    0.0000 C   0  0
   16.6457  -11.8917    0.0000 C   0  0
   17.8575  -11.1922    0.0000 C   0  0
   19.0691  -11.8917    0.0000 C   0  0
   20.2809  -11.1922    0.0000 C   0  0
   21.4925  -11.8917    0.0000 C   0  0
   22.7043  -11.1922    0.0000 C   0  0
   23.9160  -11.8917    0.0000 C   0  0
   25.1276  -11.1922    0.0000 C   0  0
   26.3393  -11.8917    0.0000 C   0  0
   27.5510  -11.1922    0.0000 C   0  0
   28.7628  -11.8917    0.0000 C   0  0
    9.3756  -13.2909    0.0000 C   0  0
   28.7305  -13.2909    0.0000 O   0  0
   29.9492  -13.9779    0.0000 C   0  0
   10.5873  -13.9904    0.0000 C   0  0
   10.5882  -15.3896    0.0000 C   0  0
   11.7999  -16.0892    0.0000 C   0  0
   13.0116  -15.3896    0.0000 C   0  0
   14.2233  -16.0892    0.0000 C   0  0
   15.4349  -15.3896    0.0000 C   0  0
   16.6467  -16.0892    0.0000 C   0  0
   17.8584  -15.3896    0.0000 C   0  0
   19.0701  -16.0892    0.0000 C   0  0
   20.2818  -15.3896    0.0000 C   0  0
   21.4935  -16.0892    0.0000 C   0  0
   22.7053  -15.3896    0.0000 C   0  0
   23.9169  -16.0892    0.0000 C   0  0
   25.1286  -15.3896    0.0000 C   0  0
   26.3402  -16.0892    0.0000 C   0  0
   27.5520  -15.3896    0.0000 C   0  0
   28.7637  -16.0892    0.0000 C   0  0
    8.1639  -13.9904    0.0000 C   0  0
    6.9516  -13.2905    0.0000 O   0  0
    8.1639  -15.3896    0.0000 O   0  0
    8.1660  -11.1934    0.0000 O   0  0
   11.8029  -13.2942    0.0000 O   0  0
   11.8031  -10.4955    0.0000 O   0  0
   14.2223  -13.2945    0.0000 O   0  0
   16.6457  -13.2945    0.0000 O   0  0
   21.4925  -13.2945    0.0000 O   0  0
   23.9159  -13.2945    0.0000 O   0  0
   26.3392  -13.2944    0.0000 O   0  0
   29.9852  -11.1773    0.0000 O   0  0
   31.1994  -13.2785    0.0000 C   0  0
   32.4280  -13.9830    0.0000 C   0  0
   31.2421  -11.8951    0.0000 C   0  0
   33.6346  -13.2946    0.0000 C   0  0
   34.8466  -13.9943    0.0000 C   0  0
   36.0586  -13.2946    0.0000 C   0  0
   37.2705  -13.9943    0.0000 C   0  0
   38.4826  -13.2946    0.0000 C   0  0
   39.6979  -13.9962    0.0000 C   0  0
   40.9100  -13.2965    0.0000 C   0  0
   40.9100  -11.8970    0.0000 C   0  0
   39.6945  -11.1953    0.0000 C   0  0
   38.4826  -11.8950    0.0000 C   0  0
   42.1250  -11.1955    0.0000 N   0  0
   11.7999  -17.4930    0.0000 O   0  0
   10.5902  -18.1915    0.0000 C   0  0  2  0  0  0
    9.3788  -17.4921    0.0000 O   0  0
    8.1667  -18.1918    0.0000 C   0  0  1  0  0  0
    8.1667  -19.5913    0.0000 C   0  0  2  0  0  0
    9.3783  -20.2907    0.0000 C   0  0  1  0  0  0
   10.5902  -19.5910    0.0000 C   0  0  2  0  0  0
    6.9534  -17.4913    0.0000 C   0  0
    9.3783  -21.6916    0.0000 N   0  0
   11.8028  -20.2910    0.0000 O   0  0
    6.9525  -20.2923    0.0000 O   0  0
   37.2705  -15.3938    0.0000 O   0  0
   34.8466  -15.3938    0.0000 O   0  0
   29.9611  -15.3979    0.0000 C   0  0
   31.1804  -16.1219    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 17 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 18 38  1  0
 38 39  1  0
 38 40  2  0
  1 41  1  0
  3 42  1  0
 42 21  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  2  0
 17 49  2  0
 20 50  1  0
 50 51  1  0
 50 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 57 62  1  0
 60 63  1  0
 23 64  1  0
 65 64  1  1
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 65 70  1  0
 67 71  1  1
 69 72  1  1
 70 73  1  1
 68 74  1  6
 56 75  2  0
 54 76  1  0
 37 77  1  0
 20 77  1  0
 77 78  1  0
M  END
> <Source_Id>
C13450

> <Synonyms>
Trichomycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichomycin A

> <Canonical_Smiles>
CC(CCC(O)CC(=O)c1ccc(N)cc1)C2OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC3(O)CC(O)C(C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C2C)O3)C(=O)O

> <MMDid>
9507

> <Molecular_Formula>
C58H84N2O18

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1096.571918

$$$$

  SciTegic01210910582D

 78 81  0  0  1  0            999 V2000
    9.3796  -11.8950    0.0000 C   0  0
   10.5923  -11.1954    0.0000 C   0  0
   11.8051  -11.8950    0.0000 C   0  0
   13.0180  -11.1954    0.0000 C   0  0
   14.2308  -11.8950    0.0000 C   0  0
   15.4435  -11.1954    0.0000 C   0  0
   16.6564  -11.8950    0.0000 C   0  0
   17.8692  -11.1954    0.0000 C   0  0
   19.0820  -11.8950    0.0000 C   0  0
   20.2948  -11.1954    0.0000 C   0  0
   21.5076  -11.8950    0.0000 C   0  0
   22.7204  -11.1954    0.0000 C   0  0
   23.8866  -11.8950    0.0000 C   0  0
   25.0994  -11.1954    0.0000 C   0  0
   26.3122  -11.8950    0.0000 C   0  0
   27.5250  -11.1954    0.0000 C   0  0
   28.7378  -11.8950    0.0000 C   0  0
    9.3796  -13.2945    0.0000 C   0  0
   28.7378  -13.2945    0.0000 O   0  0
   29.9507  -13.9475    0.0000 C   0  0
   10.5923  -13.9942    0.0000 C   0  0
   10.5923  -15.3935    0.0000 C   0  0
   11.8051  -16.0933    0.0000 C   0  0
   13.0180  -15.3935    0.0000 C   0  0
   14.2308  -16.0933    0.0000 C   0  0
   15.4435  -15.3935    0.0000 C   0  0
   16.6564  -16.0933    0.0000 C   0  0
   17.8692  -15.3935    0.0000 C   0  0
   19.0820  -16.0933    0.0000 C   0  0
   20.2948  -15.3935    0.0000 C   0  0
   21.5076  -16.0933    0.0000 C   0  0
   22.7204  -15.3935    0.0000 C   0  0
   23.9333  -16.0933    0.0000 C   0  0
   25.0994  -15.3935    0.0000 C   0  0
   26.3122  -16.0933    0.0000 C   0  0
   27.5250  -15.3935    0.0000 C   0  0
   28.7378  -16.0933    0.0000 C   0  0
    8.1667  -13.9942    0.0000 C   0  0
    6.9539  -13.2945    0.0000 O   0  0
    8.1667  -15.3935    0.0000 O   0  0
    8.1667  -11.1954    0.0000 O   0  0
   11.8051  -13.2945    0.0000 O   0  0
   11.8051  -10.4956    0.0000 O   0  0
   14.2308  -13.2945    0.0000 O   0  0
   16.6564  -13.2945    0.0000 O   0  0
   21.5076  -13.2945    0.0000 O   0  0
   26.3122  -13.2945    0.0000 O   0  0
   29.9972  -11.1954    0.0000 O   0  0
   31.2101  -13.2945    0.0000 C   0  0
   32.4229  -13.9942    0.0000 C   0  0
   31.2101  -11.8950    0.0000 C   0  0
   33.6357  -13.2945    0.0000 C   0  0
   34.8485  -13.9942    0.0000 C   0  0
   36.0613  -13.2945    0.0000 C   0  0
   37.2741  -13.9942    0.0000 C   0  0
   38.4870  -13.2945    0.0000 C   0  0
   39.6997  -13.9942    0.0000 C   0  0
   40.9125  -13.2945    0.0000 C   0  0
   40.9125  -11.8950    0.0000 C   0  0
   39.6997  -11.1954    0.0000 C   0  0
   38.4870  -11.8950    0.0000 C   0  0
   42.1254  -11.1954    0.0000 N   0  0
   11.8051  -17.4927    0.0000 O   0  0
   10.5923  -18.1923    0.0000 C   0  0  2  0  0  0
    9.3796  -17.4927    0.0000 O   0  0
    8.1667  -18.1923    0.0000 C   0  0  1  0  0  0
    8.1667  -19.5918    0.0000 C   0  0  2  0  0  0
    9.3796  -20.2914    0.0000 C   0  0  1  0  0  0
   10.5923  -19.5918    0.0000 C   0  0  2  0  0  0
    6.9539  -17.4927    0.0000 C   0  0
    9.3796  -21.6908    0.0000 N   0  0
   11.8051  -20.2914    0.0000 O   0  0
    6.9539  -20.2914    0.0000 O   0  0
   37.2741  -15.3935    0.0000 O   0  0
   34.8485  -15.3935    0.0000 O   0  0
   29.9507  -15.3935    0.0000 C   0  0
   31.1634  -16.0933    0.0000 C   0  0
   19.0816  -13.2943    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 17 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 18 38  1  0
 38 39  1  0
 38 40  2  0
  1 41  1  0
  3 42  1  0
 42 21  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
 11 46  1  0
 15 47  2  0
 17 48  2  0
 20 49  1  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 56 61  1  0
 59 62  1  0
 23 63  1  0
 64 63  1  1
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 64 69  1  0
 66 70  1  1
 68 71  1  1
 69 72  1  1
 67 73  1  6
 55 74  2  0
 53 75  1  0
 37 76  1  0
 20 76  1  0
 76 77  1  0
  9 78  1  0
M  END
> <Source_Id>
C13451

> <Synonyms>
Trichomycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichomycin B

> <Canonical_Smiles>
CC(CCC(O)CC(=O)c1ccc(N)cc1)C2OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C2C)O3)C(=O)O

> <MMDid>
9508

> <Molecular_Formula>
C58H84N2O18

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1096.571918

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.0930  -14.7468    0.0000 C   0  0  2  0  0  0
   19.8792  -14.0465    0.0000 C   0  0  2  0  0  0
   21.0930  -16.1474    0.0000 C   0  0  2  0  0  0
   22.3068  -14.0465    0.0000 C   0  0
   22.3068  -15.4471    0.0000 O   0  0
   18.6653  -14.7468    0.0000 C   0  0
   19.1789  -12.8327    0.0000 C   0  0
   20.5794  -12.8327    0.0000 C   0  0
   19.8792  -16.8477    0.0000 C   0  0
   22.3068  -16.8477    0.0000 C   0  0
   23.5207  -14.7468    0.0000 C   0  0
   18.6653  -16.1474    0.0000 C   0  0  1  0  0  0
   24.7345  -14.0465    0.0000 C   0  0
   17.4515  -16.8010    0.0000 O   0  0
   25.9484  -14.7468    0.0000 C   0  0
   24.7345  -12.6460    0.0000 C   0  0
   25.9484  -16.1474    0.0000 C   0  0
   24.7345  -16.8477    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
  9 12  1  0
  3  5  1  6
M  END
> <Source_Id>
C13453

> <Synonyms>
Xanthoxin
 2-cis,4-trans-Xanthoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthoxin

> <Canonical_Smiles>
C\C(=C\C=O)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <MMDid>
9509

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   20.4866  -14.7469    0.0000 C   0  0  2  0  0  0
   19.2727  -14.0465    0.0000 C   0  0  2  0  0  0
   20.4866  -16.1476    0.0000 C   0  0  2  0  0  0
   21.7006  -14.0465    0.0000 C   0  0
   21.7006  -15.4472    0.0000 O   0  0
   18.0588  -14.7469    0.0000 C   0  0
   18.5724  -12.8326    0.0000 C   0  0
   19.9730  -12.8326    0.0000 C   0  0
   19.2727  -16.8479    0.0000 C   0  0
   21.7006  -16.8479    0.0000 C   0  0
   22.9145  -14.7469    0.0000 C   0  0
   18.0588  -16.1476    0.0000 C   0  0  1  0  0  0
   24.1284  -14.0465    0.0000 C   0  0
   16.8449  -16.8012    0.0000 O   0  0
   25.3424  -14.7469    0.0000 C   0  0
   24.1284  -12.6458    0.0000 C   0  0
   25.3424  -16.1476    0.0000 C   0  0
   24.1284  -16.8479    0.0000 O   0  0
   26.5529  -16.8467    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  1  0
  3 10  1  1
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
  9 12  1  0
  3  5  1  6
 17 19  1  0
M  END
> <Source_Id>
C13454

> <Synonyms>
Xanthoxic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthoxic acid

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <MMDid>
9510

> <Molecular_Formula>
C15H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.15181

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   21.0929  -14.7466    0.0000 C   0  0  2  0  0  0
   19.8791  -14.0463    0.0000 C   0  0  2  0  0  0
   21.0929  -16.1473    0.0000 C   0  0
   22.3069  -14.0463    0.0000 C   0  0
   22.3069  -15.4469    0.0000 O   0  0
   18.6652  -14.7466    0.0000 C   0  0
   19.1788  -12.8324    0.0000 C   0  0
   20.5794  -12.8324    0.0000 C   0  0
   19.8791  -16.8476    0.0000 C   0  0
   22.3069  -16.8476    0.0000 C   0  0
   23.5208  -14.7466    0.0000 C   0  0
   18.6652  -16.1473    0.0000 C   0  0
   24.7347  -14.0463    0.0000 C   0  0
   17.4513  -16.8009    0.0000 O   0  0
   25.9486  -14.7466    0.0000 C   0  0
   24.7347  -12.6456    0.0000 C   0  0
   25.9486  -16.1473    0.0000 C   0  0
   24.7347  -16.8476    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
  9 12  1  0
M  END
> <Source_Id>
C13455

> <Synonyms>
Abscisic aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abscisic aldehyde

> <Canonical_Smiles>
C\C(=C\C=O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
9511

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   21.0931  -14.7466    0.0000 C   0  0  2  0  0  0
   19.8791  -14.0463    0.0000 C   0  0  2  0  0  0
   21.0931  -16.1473    0.0000 C   0  0
   22.3070  -14.0463    0.0000 C   0  0
   22.3070  -15.4469    0.0000 O   0  0
   18.6652  -14.7466    0.0000 C   0  0
   19.1788  -12.8324    0.0000 C   0  0
   20.5795  -12.8324    0.0000 C   0  0
   19.8791  -16.8476    0.0000 C   0  0
   22.3070  -16.8476    0.0000 C   0  0
   23.5209  -14.7466    0.0000 C   0  0
   18.6652  -16.1473    0.0000 C   0  0
   24.7348  -14.0463    0.0000 C   0  0
   17.4513  -16.8009    0.0000 O   0  0
   25.9487  -14.7466    0.0000 C   0  0
   24.7348  -12.6456    0.0000 C   0  0
   25.9487  -16.1473    0.0000 C   0  0
   24.7348  -16.8476    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
  9 12  1  0
M  END
> <Source_Id>
C13456

> <Synonyms>
Abscisic alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abscisic alcohol

> <Canonical_Smiles>
C\C(=C\CO)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
9512

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   28.1477  -19.2608    0.0000 C   0  0
   28.1477  -20.7024    0.0000 C   0  0
   29.3567  -21.3535    0.0000 C   0  0
   30.5658  -20.6559    0.0000 C   0  0
   30.5658  -19.2608    0.0000 C   0  0
   29.3567  -18.5633    0.0000 C   0  0
   31.7750  -21.3535    0.0000 Cl  0  0
   31.7750  -18.5633    0.0000 C   0  0  1  0  0  0
   33.1236  -18.5633    0.0000 S   0  0
   33.5887  -17.2146    0.0000 C   0  0
   32.4726  -16.4240    0.0000 S   0  0
   31.3100  -17.2146    0.0000 C   0  0
   34.7977  -16.5170    0.0000 C   0  0
   26.9386  -21.4000    0.0000 Cl  0  0
   36.0281  -17.2277    0.0000 C   0  0
   34.7983  -15.1402    0.0000 N   0  0
   35.9389  -14.3121    0.0000 C   0  0
   35.5038  -12.9715    0.0000 N   0  0
   34.0944  -12.9710    0.0000 C   0  0
   33.6584  -14.3113    0.0000 C   0  0
   37.2352  -17.9343    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  8  5  1  6
  5  6  2  0
  6  1  1  0
  1  2  2  0
 11 12  1  0
 12  8  1  0
  8  9  1  0
 13 10  2  0
  9 10  1  0
 10 11  1  0
  2 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 16 20  1  0
 15 21  3  0
M  END
> <Source_Id>
C13478

> <Synonyms>
Luliconazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Luliconazole

> <Canonical_Smiles>
Clc1ccc([C@@H]2CS\C(=C(\C#N)/n3ccnc3)\S2)c(Cl)c1

> <MMDid>
9513

> <Molecular_Formula>
C14H9Cl2N3S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.96149442

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   20.2098  -16.3069    0.0000 O   0  0
   21.5010  -16.3069    0.0000 P   0  0
   19.0570  -15.6613    0.0000 C   0  0
   22.7921  -16.3069    0.0000 O   0  0
   21.5010  -15.0157    0.0000 O   0  0
   21.5010  -17.6441    0.0000 O   0  0
   17.9504  -16.3069    0.0000 C   0  0
   16.4747  -15.6613    0.0000 N   0  0
   15.1376  -16.6297    0.0000 C   0  0
   15.2270  -14.7842    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C13482
CPD-5441

> <Synonyms>
Phosphodimethylethanolamine
N-dimethylethanolamine phosphate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phosphodimethylethanolamine

> <Canonical_Smiles>
CN(C)CCOP(=O)(O)O

> <MMDid>
9514

> <Molecular_Formula>
C4H12NO4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.050396

$$$$

  SciTegic01210910582D

 45 45  0  0  1  0            999 V2000
   12.3916  -14.4211    0.0000 C   0  0  2  0  0  0
   12.3916  -15.8212    0.0000 C   0  0  1  0  0  0
   13.6041  -16.5212    0.0000 C   0  0  1  0  0  0
   14.8167  -15.8212    0.0000 C   0  0  2  0  0  0
   14.8167  -14.4211    0.0000 C   0  0  2  0  0  0
   13.6041  -13.7211    0.0000 O   0  0
   16.0305  -13.7203    0.0000 S   0  0
   16.0305  -12.3209    0.0000 C   0  0
   16.0325  -16.5223    0.0000 O   0  0
   17.2452  -15.8223    0.0000 C   0  0
   18.4579  -16.5223    0.0000 C   0  0
   19.6705  -15.8223    0.0000 C   0  0
   20.8831  -16.5223    0.0000 C   0  0
   22.0958  -15.8223    0.0000 C   0  0
   23.3084  -16.5223    0.0000 C   0  0
   24.5210  -15.8223    0.0000 C   0  0
   25.7336  -16.5223    0.0000 C   0  0
   26.9462  -15.8223    0.0000 C   0  0
   28.1588  -16.5223    0.0000 C   0  0
   29.3714  -15.8223    0.0000 C   0  0
   30.5840  -16.5223    0.0000 C   0  0
   31.7966  -15.8223    0.0000 C   0  0
   33.0093  -16.5223    0.0000 C   0  0
   34.2218  -15.8223    0.0000 C   0  0
   35.4346  -16.5223    0.0000 C   0  0
   13.6041  -17.9226    0.0000 O   0  0
   11.1795  -16.5209    0.0000 O   0  0
   11.1804  -13.7218    0.0000 C   0  0
    9.9670  -14.4223    0.0000 N   0  0
   11.1804  -12.3217    0.0000 C   0  0
    9.9671  -11.6212    0.0000 Cl  0  0
   12.3923  -11.6220    0.0000 C   0  0
    8.7533  -13.7220    0.0000 C   0  0
    7.5406  -14.4220    0.0000 C   0  0  1  0  0  0
    8.7531  -12.3217    0.0000 O   0  0
    6.2599  -13.8519    0.0000 N   0  0
    5.3220  -14.8936    0.0000 C   0  0
    6.0228  -16.1077    0.0000 C   0  0  1  0  0  0
    7.3941  -15.8162    0.0000 C   0  0
    5.9718  -12.4958    0.0000 C   0  0
    5.4593  -17.3740    0.0000 C   0  0
    4.0475  -17.5228    0.0000 C   0  0
    3.4842  -18.7885    0.0000 C   0  0
   17.2452  -14.4195    0.0000 O   0  0
   38.4755  -15.3529    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  1
  2 27  1  1
  1 28  1  1
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 34 33  1  6
 33 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 36 40  1  0
 38 41  1  1
 41 42  1  0
 42 43  1  0
 10 44  2  0
M  END
> <Source_Id>
C13489

> <Synonyms>
Clindamycin palmitate hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clindamycin palmitate hydrochloride

> <Canonical_Smiles>
Cl.CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)C(NC(=O)[C@@H]2C[C@@H](CCC)CN2C)C(C)Cl

> <MMDid>
9515

> <Molecular_Formula>
C34H64Cl2N2O6S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.38621442

$$$$

  SciTegic01210910582D

 40 39  0  0  0  0            999 V2000
   12.2500  -18.6433    0.0000 O   0  0
   13.4624  -17.9433    0.0000 C   0  0
   14.6749  -18.6433    0.0000 C   0  0
   15.8873  -17.9433    0.0000 O   0  0
   17.0997  -18.6433    0.0000 C   0  0
   18.3122  -17.9433    0.0000 C   0  0
   19.5246  -18.6433    0.0000 O   0  0
   20.7370  -17.9433    0.0000 C   0  0
   21.9495  -18.6433    0.0000 C   0  0
   23.1619  -17.9433    0.0000 O   0  0
   24.3744  -18.6433    0.0000 C   0  0
   25.5868  -17.9433    0.0000 C   0  0
   26.7992  -18.6433    0.0000 O   0  0
   28.0117  -17.9433    0.0000 C   0  0
   29.2241  -18.6433    0.0000 C   0  0
   30.4365  -17.9433    0.0000 O   0  0
   31.6490  -18.6433    0.0000 C   0  0
   32.8614  -17.9433    0.0000 C   0  0
   34.0738  -18.6433    0.0000 O   0  0
   35.2863  -17.9433    0.0000 C   0  0
   36.4987  -18.6433    0.0000 C   0  0
   37.7111  -17.9433    0.0000 O   0  0
   38.9236  -18.6433    0.0000 C   0  0
   40.1360  -17.9433    0.0000 C   0  0
   41.3485  -18.6433    0.0000 O   0  0
   42.5609  -17.9433    0.0000 C   0  0
   43.7733  -18.6433    0.0000 C   0  0
   44.9858  -17.9433    0.0000 O   0  0
   46.1982  -18.6433    0.0000 C   0  0
   47.4106  -17.9433    0.0000 C   0  0
   48.6231  -18.6433    0.0000 C   0  0
   49.8355  -17.9433    0.0000 C   0  0
   51.0479  -18.6433    0.0000 C   0  0
   52.2604  -17.9433    0.0000 C   0  0
   53.4728  -18.6433    0.0000 C   0  0
   54.6852  -17.9433    0.0000 C   0  0
   55.8977  -18.6433    0.0000 C   0  0
   57.1101  -17.9433    0.0000 C   0  0
   58.3226  -18.6433    0.0000 C   0  0
   59.5350  -17.9433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source_Id>
C13493

> <Synonyms>
Polidocanol
 Nonaethylene glycol monododecyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polidocanol

> <Canonical_Smiles>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <MMDid>
9516

> <Molecular_Formula>
C30H62O10

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.4343

$$$$

  SciTegic01210910582D

 58 63  0  0  0  0            999 V2000
   20.9916  -21.3410    0.0000 C   0  0
   20.9916  -19.9417    0.0000 C   0  0
   22.2044  -19.2420    0.0000 C   0  0
   23.4172  -19.9417    0.0000 C   0  0
   23.4172  -21.3410    0.0000 C   0  0
   22.2044  -22.0407    0.0000 C   0  0
   22.2044  -17.8427    0.0000 C   0  0
   21.0849  -17.0031    0.0000 N   0  0
   21.5047  -15.6970    0.0000 N   0  3
   22.9040  -15.6970    0.0000 N   0  0
   23.3238  -17.0031    0.0000 N   0  0
   17.8198  -14.9973    0.0000 C   0  0
   17.8198  -13.5980    0.0000 C   0  0
   19.0326  -12.8518    0.0000 C   0  0
   20.2453  -13.5980    0.0000 C   0  0
   20.2453  -14.9973    0.0000 C   0  0
   19.0326  -15.6970    0.0000 C   0  0
   24.1169  -14.9973    0.0000 C   0  0
   24.1169  -13.5980    0.0000 C   0  0
   25.3296  -12.8983    0.0000 C   0  0
   26.5423  -13.5980    0.0000 C   0  0
   26.5423  -14.9973    0.0000 C   0  0
   25.3296  -15.6970    0.0000 C   0  0
   16.6070  -12.8983    0.0000 C   0  0
   15.3943  -13.6447    0.0000 C   0  0
   14.1816  -12.9450    0.0000 C   0  0
   14.1816  -11.5457    0.0000 C   0  0
   15.3476  -10.8460    0.0000 C   0  0
   16.6070  -11.4990    0.0000 C   0  0
   12.9687  -10.8460    0.0000 N   0  3
   11.5694  -10.8460    0.0000 N   0  0
   11.1496   -9.4934    0.0000 N   0  0
   12.2691   -8.7003    0.0000 C   0  0
   13.3885   -9.4934    0.0000 N   0  0
    7.9311  -12.9450    0.0000 C   0  0
    7.9311  -11.5457    0.0000 C   0  0
    9.1440  -10.8460    0.0000 C   0  0
   10.3567  -11.5457    0.0000 C   0  0
   10.3567  -12.9450    0.0000 C   0  0
    9.1440  -13.6447    0.0000 C   0  0
   12.2691   -7.3010    0.0000 C   0  0
   11.0563   -6.6013    0.0000 C   0  0
   11.0563   -5.2020    0.0000 C   0  0
   12.2691   -4.5023    0.0000 C   0  0
   13.4819   -5.2020    0.0000 C   0  0
   13.4819   -6.6013    0.0000 C   0  0
   12.9687  -13.6447    0.0000 O   0  0
   12.9687  -15.0440    0.0000 C   0  0
   19.0326  -17.0964    0.0000 O   0  0
   17.8198  -17.7960    0.0000 C   0  0
   27.7551  -12.8983    0.0000 N   0  3
   27.7551  -11.4990    0.0000 O   0  0
   28.9678  -13.5980    0.0000 O   0  5
    6.7184  -13.6447    0.0000 N   0  3
    6.7184  -15.0440    0.0000 O   0  0
    5.5057  -12.9450    0.0000 O   0  5
   15.3476   -9.4467    0.0000 Cl  0  5
   21.3648  -13.9712    0.0000 Cl  0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  7 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 16  9  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 18 10  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 30 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 35 40  1  0
 38 31  1  0
 33 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 41 46  1  0
 26 47  1  0
 47 48  1  0
 17 49  1  0
 49 50  1  0
 21 51  1  0
 51 52  2  0
 51 53  1  0
 35 54  1  0
 54 55  2  0
 54 56  1  0
M  CHG  8   9   1  30   1  51   1  53  -1  54   1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
C13503

> <Synonyms>
Nitro blue tetrazolium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitro blue tetrazolium

> <Canonical_Smiles>
[Cl-].[Cl-].COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccccc4)c5ccc(c(OC)c5)[n+]6nc(nn6c7ccc(cc7)[N+](=O)[O-])c8ccccc8

> <MMDid>
9517

> <Molecular_Formula>
C40H30Cl2N10O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.17268542

$$$$

  SciTegic01210910582D

 37 39  0  0  1  0            999 V2000
    7.9569  -26.3048    0.0000 Na  0  3
   17.5726  -26.3110    0.0000 C   0  0  2  0  0  0
   17.5726  -27.7109    0.0000 N   0  0
   18.7851  -28.4108    0.0000 C   0  0
   19.9976  -27.7109    0.0000 C   0  0
   19.9976  -26.3110    0.0000 C   0  0
   18.7851  -25.6110    0.0000 S   0  0
   16.1726  -26.3110    0.0000 C   0  0  1  0  0  0
   16.1726  -27.7109    0.0000 C   0  0
   14.9603  -25.6110    0.0000 N   0  0
   13.7476  -26.3110    0.0000 C   0  0
   13.7476  -27.7109    0.0000 O   0  0
   14.9603  -28.4108    0.0000 O   0  0
   12.5352  -25.6110    0.0000 C   0  0  2  0  0  0
   21.2286  -28.4220    0.0000 C   0  0
   18.7851  -29.8107    0.0000 C   0  0
   17.5557  -30.5206    0.0000 O   0  0
   19.9806  -30.5011    0.0000 O   0  5
   22.4380  -27.7239    0.0000 N   0  3
   23.6507  -28.4241    0.0000 C   0  0
   24.8635  -27.7239    0.0000 C   0  0
   24.8635  -26.3237    0.0000 C   0  0
   23.6507  -25.6235    0.0000 C   0  0
   22.4380  -26.3237    0.0000 C   0  0
   26.0706  -25.6267    0.0000 C   0  0
   27.2632  -26.3155    0.0000 N   0  0
   26.0707  -24.2230    0.0000 O   0  0
   11.3161  -26.3149    0.0000 S   0  0
   12.5352  -24.2231    0.0000 C   0  0
   11.3158  -27.7236    0.0000 O   0  0
   11.3161  -24.9146    0.0000 O   0  0
    9.9158  -26.3149    0.0000 O   0  5
   13.7469  -23.5236    0.0000 C   0  0
   13.7469  -22.1232    0.0000 C   0  0
   12.5341  -21.4231    0.0000 C   0  0
   11.3225  -22.1226    0.0000 C   0  0
   11.3225  -23.5230    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  2  7  1  1
  2  8  1  0
  8  9  1  0
  3  9  1  0
  8 10  1  1
 10 11  1  0
 11 12  2  0
  9 13  2  0
 11 14  1  0
  5 15  1  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 14 28  1  0
 14 29  1  6
 28 30  2  0
 28 31  2  0
 28 32  1  0
 29 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 29 37  1  0
M  CHG  4   1   1  18  -1  19   1  32  -1
M  END
> <Source_Id>
C13505

> <Synonyms>
Cefsulodin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefsulodin sodium

> <Canonical_Smiles>
[Na+].NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])C3=O)C(=O)[O-])cc1

> <MMDid>
9518

> <Molecular_Formula>
C22H19N4NaO8S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.054203

$$$$

  SciTegic01210910582D

 40 36  0  0  1  0            999 V2000
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  2  0  0  0
   30.7366  -15.8925    0.0000 C   0  0  1  0  0  0
   31.9472  -15.1916    0.0000 C   0  0  2  0  0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  5
   33.1577  -17.2942    0.0000 O   0  0
   31.9472  -13.7899    0.0000 O   0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
   38.0872  -16.0342    0.0000 Fe  0  1
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  1  0  0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -15.8925    0.0000 C   0  0  2  0  0  0
   30.7366  -17.2942    0.0000 O   0  0
   31.9472  -15.1916    0.0000 C   0  0  1  0  0  0
   31.9472  -13.7899    0.0000 O   0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  5
   33.1577  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  1  0  0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -15.8925    0.0000 C   0  0  2  0  0  0
   30.7366  -17.2942    0.0000 O   0  0
   31.9472  -15.1916    0.0000 C   0  0  1  0  0  0
   31.9472  -13.7899    0.0000 O   0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  5
   33.1577  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
  3  4  1  0
  6 10  1  1
  4 11  1  1
  4  5  1  0
  5 12  1  1
  1  2  1  0
  3 13  1  6
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  7  9  2  0
 17 18  1  0
 22 23  1  1
 18 19  1  1
 18 20  1  0
 20 21  1  1
 15 16  1  0
 17 27  1  6
 20 22  1  0
 22 24  1  0
 16 17  1  0
 24 25  1  0
 24 26  2  0
 30 31  1  0
 35 36  1  1
 31 32  1  1
 31 33  1  0
 33 34  1  1
 28 29  1  0
 30 40  1  6
 33 35  1  0
 35 37  1  0
 29 30  1  0
 37 38  1  0
 37 39  2  0
M  CHG  4   8  -1  14   3  25  -1  38  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  15  16
M  SAL   1 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
M  SAL   1  9  32  33  34  35  36  37  38  39  40
M  SPA   1 13   1   2   3   4  11   5  12   6  10   7   8   9  13
M  SMT   1 3
M  SDI   1  4   24.8500  -18.2700   24.8500  -12.9500
M  SDI   1  4   35.3500  -12.9500   35.3500  -18.2700
M  END
> <Source_Id>
C13511

> <Synonyms>
Ferric gluconate
 Ferlixit
 Ferrulecit

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ferric gluconate

> <Canonical_Smiles>
[Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
9519

> <Molecular_Formula>
C18H33FeO21

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.0910548

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   20.3000  -17.5933    0.0000 Rb  0  0
   18.9000  -17.5933    0.0000 O   0  0
  1  2  1  0
M  END
> <Source_Id>
C13515

> <Synonyms>
Rubidium hydroxide
 Rubidium hydroxide (81 Rb) Injection
 EINECS 215-186-0

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rubidium hydroxide

> <Canonical_Smiles>
O[Rb]

> <MMDid>
9520

> <Molecular_Formula>
HORb

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
1

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.9145293

$$$$

  SciTegic01210910582D

 12 11  0  0  1  0            999 V2000
   27.8150  -16.7769    0.0000 Br  0  0
   29.0279  -17.4766    0.0000 C   0  0
   30.2408  -16.7769    0.0000 C   0  0  2  0  0  0
   31.4537  -17.4766    0.0000 C   0  0  2  0  0  0
   32.6667  -16.7769    0.0000 C   0  0  1  0  0  0
   33.8796  -17.4766    0.0000 C   0  0  1  0  0  0
   35.0925  -16.7769    0.0000 C   0  0
   36.3055  -17.4766    0.0000 Br  0  0
   30.2408  -15.3774    0.0000 O   0  0
   33.8796  -18.8761    0.0000 O   0  0
   32.6667  -15.3774    0.0000 O   0  0
   31.4537  -18.8761    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  1
  6 10  1  1
  5 11  1  6
  4 12  1  6
M  END
> <Source_Id>
C13522

> <Synonyms>
Mitobronitol
 Myebrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mitobronitol

> <Canonical_Smiles>
O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr

> <MMDid>
9521

> <Molecular_Formula>
C6H12Br2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.9102352

$$$$

  SciTegic01210910582D

 35 36  0  0  0  0            999 V2000
   37.7083  -18.4374    0.0000 S   0  0
   36.3107  -18.4374    0.0000 C   0  0
   39.1058  -18.4374    0.0000 O   0  0
   37.7011  -17.0399    0.0000 O   0  0
   37.7011  -19.8351    0.0000 O   0  0
   22.9206  -18.5040    0.0000 C   0  0
   22.9206  -19.9059    0.0000 C   0  0
   24.1122  -20.6068    0.0000 C   0  0
   25.3739  -19.9059    0.0000 C   0  0
   25.3739  -18.5040    0.0000 C   0  0
   24.1122  -17.8031    0.0000 C   0  0
   26.5655  -20.6068    0.0000 S   0  0
   27.7570  -19.9059    0.0000 C   0  0
   27.7570  -18.5040    0.0000 C   0  0
   26.5655  -17.8031    0.0000 N   0  0
   29.0187  -20.6068    0.0000 C   0  0
   30.2103  -19.9059    0.0000 C   0  0
   30.2103  -18.5040    0.0000 C   0  0
   29.0187  -17.8031    0.0000 C   0  0
   26.5655  -16.4012    0.0000 C   0  0
   31.4019  -17.8031    0.0000 Cl  0  0
   27.7570  -15.7003    0.0000 C   0  0
   28.9486  -16.4012    0.0000 C   0  0
   30.1402  -15.7003    0.0000 N   0  0
   31.3318  -16.4012    0.0000 C   0  0
   32.5935  -15.7003    0.0000 C   0  0
   32.5935  -14.2984    0.0000 N   0  0
   31.4019  -13.5975    0.0000 C   0  0
   30.1402  -14.2984    0.0000 C   0  0
   33.7851  -13.5975    0.0000 C   0  0
   37.7083  -18.4374    0.0000 S   0  0
   36.3107  -18.4374    0.0000 C   0  0
   39.1058  -18.4374    0.0000 O   0  0
   37.7011  -17.0399    0.0000 O   0  0
   37.7011  -19.8351    0.0000 O   0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 15 20  1  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
 27 30  1  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
 31 35  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10   1   2   3   4   5  31  32  33  34  35
M  SPA   1  5   1   2   3   4   5
M  SMT   1 2
M  SDI   1  4   34.2300  -20.7900   34.2300  -15.9600
M  SDI   1  4   40.6000  -15.9600   40.6000  -20.7900
M  END
> <Source_Id>
C13524
D02022

> <Synonyms>
Prochlorperazine mesylate
 Prochlorperazine mesilate
 Novamin
 Prochlorperazine methanesulfonate
Prochlorperazine mesilate (JAN)
 Prochlorperazine dimethanesulfonate
 Novamin (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Prochlorperazine mesylate

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
9522

> <Molecular_Formula>
C22H32ClN3O6S3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.11417771

$$$$

  SciTegic01210910582D

 62 69  0  0  0  0            999 V2000
   20.4853  -14.3284    0.0000 C   0  0  2  0  0  0
   20.4852  -18.0573    0.0000 C   0  0  1  0  0  0
   21.6506  -13.6759    0.0000 C   0  0
   19.2734  -13.6759    0.0000 C   0  0
   21.6505  -18.7099    0.0000 C   0  0
   19.3199  -18.7099    0.0000 C   0  0
   21.6506  -12.3242    0.0000 C   0  0
   22.8158  -14.3751    0.0000 C   0  0
   19.2733  -12.2775    0.0000 C   0  0
   18.1081  -14.3284    0.0000 C   0  0
   21.6505  -20.1082    0.0000 C   0  0
   22.8624  -18.0573    0.0000 C   0  0
   19.3199  -20.1082    0.0000 C   0  0
   18.1081  -18.0573    0.0000 C   0  0
   20.4853  -11.6250    0.0000 C   0  0
   22.8625  -11.6250    0.0000 C   0  0
   24.0277  -13.6759    0.0000 C   0  0
   18.1081  -11.6250    0.0000 C   0  0
   16.9428  -13.6759    0.0000 C   0  0
   20.4852  -20.7608    0.0000 C   0  0
   22.8158  -20.8074    0.0000 C   0  0
   24.0277  -18.7565    0.0000 C   0  0
   18.1081  -20.7608    0.0000 C   0  0
   16.9428  -18.7099    0.0000 C   0  0
   20.4853  -10.2267    0.0000 O   0  0
   24.0277  -12.3242    0.0000 C   0  0
   22.8625  -10.2733    0.0000 O   0  0
   25.1930  -14.3751    0.0000 C   0  0
   18.1081  -10.2267    0.0000 O   0  0
   16.9428  -12.2775    0.0000 C   0  0
   20.4852  -22.1591    0.0000 O   0  0
   24.0277  -20.1082    0.0000 C   0  0
   22.8158  -22.1591    0.0000 O   0  0
   25.1930  -18.0573    0.0000 C   0  0
   18.1081  -22.1591    0.0000 O   0  0
   16.9428  -20.1082    0.0000 C   0  0
   26.3583  -13.6759    0.0000 O   0  0
   25.1930  -15.7268    0.0000 O   0  0
   16.9428   -9.5741    0.0000 C   0  0  2  0  0  0
   26.4049  -18.7565    0.0000 O   0  0
   25.1930  -16.7056    0.0000 O   0  0
   16.9428  -22.8117    0.0000 C   0  0  2  0  0  0
   16.9428   -8.1758    0.0000 O   0  0
   15.7309  -10.2267    0.0000 C   0  0  1  0  0  0
   15.7309  -22.1125    0.0000 O   0  0
   16.9428  -24.1634    0.0000 C   0  0  1  0  0  0
   15.7309   -7.5232    0.0000 C   0  0  1  0  0  0
   14.5657   -9.5741    0.0000 C   0  0  2  0  0  0
   15.7775  -11.6250    0.0000 O   0  0
   14.5656  -22.8117    0.0000 C   0  0  1  0  0  0
   15.7309  -24.8626    0.0000 C   0  0  2  0  0  0
   18.1081  -24.8626    0.0000 O   0  0
   14.5657   -8.2224    0.0000 C   0  0  2  0  0  0
   15.7309   -6.1715    0.0000 C   0  0
   13.4004  -10.2733    0.0000 O   0  0
   14.5656  -24.1634    0.0000 C   0  0  2  0  0  0
   13.3537  -22.1125    0.0000 C   0  0
   15.7309  -26.2143    0.0000 O   0  0
   13.3538   -7.5232    0.0000 O   0  0
   14.5657   -5.4723    0.0000 O   0  0
   13.3537  -24.8626    0.0000 O   0  0
   12.1884  -22.8117    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  1  0
 12 22  2  0
 13 23  1  0
 14 24  2  0
 15 25  2  0
 16 26  2  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  2  0
 20 31  2  0
 21 32  2  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 23 36  2  0
 28 37  1  0
 28 38  2  0
 39 29  1  1
 34 40  1  0
 34 41  2  0
 42 35  1  1
 39 43  1  0
 39 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  1  6
 45 50  1  0
 46 51  1  0
 46 52  1  6
 47 53  1  0
 47 54  1  1
 48 55  1  1
 50 56  1  0
 50 57  1  1
 51 58  1  1
 53 59  1  6
 54 60  1  0
 56 61  1  6
  9 15  1  0
 13 20  1  0
 17 26  1  0
 19 30  1  0
 22 32  1  0
 24 36  1  0
 48 53  1  0
 51 56  1  0
 57 62  1  0
M  END
> <Source_Id>
C13526
HMDB02783
LMPK13040017

> <Synonyms>
Sennoside B
Sennoside B
LMPK13040017

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sennoside B

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9523

> <Molecular_Formula>
C42H38O20

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.19565

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   22.3759  -14.3262    0.0000 C   0  0
   22.3759  -15.7262    0.0000 C   0  0
   23.5883  -16.4262    0.0000 C   0  0
   24.8006  -15.7262    0.0000 N   0  0
   24.8006  -14.3262    0.0000 C   0  0
   23.5883  -13.6263    0.0000 C   0  0
   21.1635  -13.6263    0.0000 C   0  0
   19.9511  -14.3262    0.0000 C   0  0
   19.9511  -15.7262    0.0000 C   0  0
   21.1635  -16.4262    0.0000 C   0  0
   18.6197  -13.8936    0.0000 O   0  0
   17.7968  -15.0262    0.0000 C   0  0
   18.6197  -16.1588    0.0000 O   0  0
   26.0144  -16.4270    0.0000 C   0  0
   21.1635  -17.8260    0.0000 O   0  0
   22.3753  -18.5256    0.0000 C   0  0
   29.3766  -15.9133    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
  4 14  1  0
 10 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C13534

> <Synonyms>
Hydrocotarnine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydrocotarnine hydrochloride

> <Canonical_Smiles>
Cl.COc1c2CN(C)CCc2cc3OCOc13

> <MMDid>
9524

> <Molecular_Formula>
C12H16ClNO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.08187171

$$$$

  SciTegic01210910582D

 43 44  0  0  0  0            999 V2000
   22.5991  -18.4899    0.0000 C   0  0
   22.5991  -19.8852    0.0000 C   0  0
   23.7852  -20.5829    0.0000 C   0  0
   25.0410  -19.8852    0.0000 C   0  0
   25.0410  -18.4899    0.0000 C   0  0
   23.7852  -17.7225    0.0000 C   0  0
   26.2270  -20.5829    0.0000 S   0  0
   27.4130  -19.8852    0.0000 C   0  0
   27.4130  -18.4899    0.0000 C   0  0
   26.2270  -17.7225    0.0000 N   0  0
   28.6688  -20.5829    0.0000 C   0  0
   29.8549  -19.8852    0.0000 C   0  0
   29.8549  -18.4899    0.0000 C   0  0
   28.6688  -17.7225    0.0000 C   0  0
   26.2270  -16.3271    0.0000 C   0  0
   27.4130  -15.6295    0.0000 C   0  0
   28.5991  -16.3271    0.0000 C   0  0
   29.7851  -15.6295    0.0000 N   0  0
   30.9711  -16.3271    0.0000 C   0  0
   32.2269  -15.6295    0.0000 C   0  0
   32.2269  -14.2341    0.0000 N   0  0
   31.0409  -13.5365    0.0000 C   0  0
   29.7851  -14.2341    0.0000 C   0  0
   33.4130  -13.5365    0.0000 C   0  0
   34.5990  -14.2341    0.0000 C   0  0
   35.7851  -13.5365    0.0000 O   0  0
   31.0409  -17.7225    0.0000 Cl  0  0
   38.7338  -18.9645    0.0000 C   0  0
   38.0609  -17.8037    0.0000 C   0  0
   38.1362  -20.2006    0.0000 O   0  0
   40.0799  -18.9582    0.0000 O   0  0
   36.4493  -17.8099    0.0000 C   0  0
   35.7826  -18.9768    0.0000 C   0  0
   34.4365  -18.9768    0.0000 O   0  0
   36.4618  -20.2067    0.0000 O   0  0
   38.7338  -18.9645    0.0000 C   0  0
   38.0609  -17.8037    0.0000 C   0  0
   36.4493  -17.8099    0.0000 C   0  0
   35.7826  -18.9768    0.0000 C   0  0
   34.4365  -18.9768    0.0000 O   0  0
   36.4618  -20.2067    0.0000 O   0  0
   38.1362  -20.2006    0.0000 O   0  0
   40.0799  -18.9582    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 13 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  1  0
 36 42  1  0
 36 43  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
M  SAL   1  1  43
M  SPA   1  8  28  29  32  33  34  35  30  31
M  SMT   1 2
M  SDI   1  4   33.3200  -20.8600   33.3200  -17.1500
M  SDI   1  4   40.8100  -17.1500   40.8100  -20.8600
M  END
> <Source_Id>
C13540
D02037

> <Synonyms>
Perphenazine maleate
Perphenazine maleate (JP15)
 PZC (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Perphenazine maleate

> <Canonical_Smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
9525

> <Molecular_Formula>
C29H34ClN3O9S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.17043071

$$$$

  SciTegic01210910582D

 24 22  0  0  1  0            999 V2000
   15.2952  -17.2297    0.0000 C   0  0  2  0  0  0
   15.2952  -18.6308    0.0000 C   0  0  1  0  0  0
   16.5124  -19.3347    0.0000 C   0  0  1  0  0  0
   17.7225  -18.6308    0.0000 C   0  0  2  0  0  0
   17.7225  -17.2297    0.0000 C   0  0  1  0  0  0
   16.5124  -16.5327    0.0000 O   0  0
   14.0884  -16.5321    0.0000 O   0  0
   18.9372  -19.3339    0.0000 O   0  0
   14.0884  -19.3354    0.0000 O   0  0
   16.5141  -20.7358    0.0000 O   0  0
   18.9372  -16.5336    0.0000 O   0  0
   18.9279  -15.1317    0.0000 C   0  0  1  0  0  0
   20.1389  -14.4278    0.0000 C   0  0  1  0  0  0
   21.3499  -15.1317    0.0000 C   0  0  2  0  0  0
   22.5607  -14.4278    0.0000 C   0  0
   23.7646  -15.1317    0.0000 O   0  0
   17.7171  -14.4347    0.0000 C   0  0  1  0  0  0
   16.5061  -15.1388    0.0000 C   0  0
   15.2952  -14.4418    0.0000 O   0  0
   20.1389  -13.0267    0.0000 O   0  0
   21.3499  -16.5327    0.0000 O   0  0
   17.7100  -13.0338    0.0000 O   0  0
   27.8621  -17.2297    0.0000 O   0  0
   27.8621  -17.2297    0.0000 O   0  0
  4  5  1  0
 12 11  1  6
  5  6  1  0
 12 13  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
  1  7  1  1
 15 16  1  0
 12 17  1  0
  4  8  1  6
 17 18  1  0
  1  2  1  0
 18 19  1  0
  2  9  1  1
 13 20  1  6
  2  3  1  0
 14 21  1  6
  3 10  1  1
 17 22  1  1
  3  4  1  0
  5 11  1  1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  23  24
M  SPA   1  1  23
M  SMT   1 2
M  SDI   1  4   26.1800  -18.1300   26.1800  -16.3100
M  SDI   1  4   28.6300  -16.3100   28.6300  -18.1300
M  END
> <Source_Id>
C13542

> <Synonyms>
Lactitol dihydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lactitol dihydrate

> <Canonical_Smiles>
O.O.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO

> <MMDid>
9526

> <Molecular_Formula>
C11H26O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.137345

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   20.8302  -17.3839    0.0000 C   0  0
   20.8302  -18.7860    0.0000 C   0  0
   22.0454  -19.4871    0.0000 N   0  0
   23.2606  -18.7860    0.0000 C   0  0
   23.2606  -17.3839    0.0000 C   0  0
   22.0454  -16.6828    0.0000 C   0  0
   19.6150  -19.4871    0.0000 O   0  0
   24.4757  -19.4871    0.0000 C   0  0
   19.6150  -16.6828    0.0000 C   0  0
   18.3998  -15.9818    0.0000 N   0  0
   24.4757  -16.6828    0.0000 C   0  0
   25.6909  -17.3839    0.0000 C   0  0
   26.9061  -16.6828    0.0000 N   0  0
   26.9061  -15.2807    0.0000 C   0  0
   25.6909  -14.5796    0.0000 C   0  0
   24.4757  -15.2807    0.0000 C   0  0
   28.2148  -17.1035    0.0000 C   0  0
   29.0561  -15.9818    0.0000 C   0  0
   28.2148  -14.8601    0.0000 N   0  0
   28.0467  -19.6700    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  2  0
  4  8  1  0
  1  9  1  0
  9 10  3  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
M  END
> <Source_Id>
C13546

> <Synonyms>
Olprinone hydrochloride
 E 1020

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Olprinone hydrochloride

> <Canonical_Smiles>
Cl.CC1=C(C=C(C#N)C(=O)N1)c2ccc3nccn3c2

> <MMDid>
9527

> <Molecular_Formula>
C14H11ClN4O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.06213871

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.1941  -17.4950    0.0000 C   0  0
   26.1941  -18.8689    0.0000 C   0  0  1  0  0  0
   27.3839  -19.5559    0.0000 C   0  0
   28.5738  -18.8689    0.0000 C   0  0
   28.5738  -17.4950    0.0000 C   0  0
   27.3839  -16.8081    0.0000 C   0  0
   29.7636  -19.5559    0.0000 C   0  0  1  0  0  0
   30.9533  -18.8689    0.0000 C   0  0
   30.9533  -17.4950    0.0000 C   0  0  2  0  0  0
   29.7636  -16.8081    0.0000 C   0  0  2  0  0  0
   32.1432  -16.8081    0.0000 C   0  0  1  0  0  0
   32.1432  -15.4342    0.0000 C   0  0  2  0  0  0
   30.9533  -14.7473    0.0000 C   0  0
   29.7636  -15.4342    0.0000 C   0  0
   34.5228  -16.8081    0.0000 C   0  0
   34.5228  -15.4342    0.0000 C   0  0
   33.3330  -14.7473    0.0000 C   0  0  2  0  0  0
   25.0043  -19.5559    0.0000 O   0  0
   29.7636  -20.9297    0.0000 C   0  0
   32.1432  -14.0603    0.0000 C   0  0
   33.3330  -13.3734    0.0000 C   0  0  1  0  0  0
   34.5268  -12.6842    0.0000 C   0  0
   32.1471  -12.6887    0.0000 C   0  0
   28.5757  -21.6155    0.0000 I   0  0
   35.7020  -13.3628    0.0000 C   0  0
   36.8661  -12.6907    0.0000 C   0  0
   38.0357  -13.3661    0.0000 C   0  0
   39.2027  -12.6924    0.0000 C   0  0
   38.0357  -14.7470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  1
  7 19  1  1
 12 20  1  1
 17 21  1  1
 21 22  1  0
 21 23  1  6
 19 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  ISO  1  24 131
M  END
> <Source_Id>
C13547

> <Synonyms>
Norcholestenol iodomethyl (131 I)
 Norcholestenol iodomethyl ((sup 131)I)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norcholestenol iodomethyl (131 I)

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C

> <MMDid>
9528

> <Molecular_Formula>
C27H45IO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.251508

$$$$

  SciTegic01210910582D

 91 97  0  0  1  0            999 V2000
    8.2886  -14.4130    0.0000 C   0  0  2  0  0  0
    8.2828  -15.7852    0.0000 C   0  0  2  0  0  0
    6.9844  -13.9934    0.0000 C   0  0
    9.4680  -13.7268    0.0000 C   0  0
    7.0013  -16.2048    0.0000 C   0  0  1  0  0  0
    9.4680  -16.4601    0.0000 C   0  0
    6.1848  -15.1046    0.0000 C   0  0
    6.5591  -12.7004    0.0000 O   0  0
   10.6475  -14.4130    0.0000 C   0  0
    6.5930  -17.5035    0.0000 O   0  0
   10.6475  -15.7852    0.0000 C   0  0
   11.8328  -13.7268    0.0000 C   0  0
   11.8328  -16.4601    0.0000 C   0  0  2  0  0  0
   13.0064  -14.4130    0.0000 C   0  0
   13.0121  -15.7852    0.0000 C   0  0
   11.8328  -17.8266    0.0000 O   0  0
   14.1915  -13.7268    0.0000 C   0  0
   14.1915  -16.4601    0.0000 C   0  0
   15.3767  -14.4130    0.0000 C   0  0
   15.3767  -15.7852    0.0000 C   0  0
   16.5563  -13.7268    0.0000 C   0  0
   16.5563  -16.4601    0.0000 C   0  0
   17.7357  -14.4186    0.0000 O   0  0
   16.5808  -12.3999    0.0000 O   0  0
   17.7415  -15.7852    0.0000 C   0  0
   24.9879   -9.6485    0.0000 C   0  0  1  0  0  0
   24.9879  -11.0111    0.0000 C   0  0  1  0  0  0
   26.1679  -11.6925    0.0000 C   0  0  2  0  0  0
   27.3481  -11.0111    0.0000 O   0  0
   27.3481   -9.6485    0.0000 C   0  0  1  0  0  0
   26.1679   -8.9672    0.0000 C   0  0  2  0  0  0
   28.9369  -11.6925    0.0000 C   0  0
   30.1170  -11.0111    0.0000 C   0  0  2  0  0  0
   30.1170   -9.6485    0.0000 C   0  0  1  0  0  0
   28.7325   -8.9672    0.0000 O   0  0
   31.2971  -11.6925    0.0000 O   0  0
   32.4772  -11.0111    0.0000 C   0  0  1  0  0  0
   32.4772   -9.6485    0.0000 C   0  0  1  0  0  0
   31.2971   -8.9672    0.0000 C   0  0  1  0  0  0
   26.1679   -7.6047    0.0000 O   0  0
   33.6612   -8.9649    0.0000 O   0  0
   23.8078   -8.9672    0.0000 O   0  0
   31.2971   -7.6048    0.0000 O   0  0
   28.9369  -13.0551    0.0000 O   0  0
   23.8078  -11.6925    0.0000 O   0  0
   23.8078  -13.5320    0.0000 C   0  0  1  0  0  0
   24.9879  -14.2815    0.0000 O   0  0
   26.1679  -13.6002    0.0000 C   0  0
   31.2971  -13.6002    0.0000 C   0  0
   32.4772  -14.2815    0.0000 C   0  0  2  0  0  0
   33.6573  -13.6002    0.0000 C   0  0
   33.6573  -11.6925    0.0000 O   0  0
   22.6278  -14.2815    0.0000 C   0  0  1  0  0  0
   22.6277  -15.6441    0.0000 C   0  0  2  0  0  0
   23.8077  -16.3255    0.0000 C   0  0  1  0  0  0
   24.9879  -15.6441    0.0000 C   0  0  1  0  0  0
   32.4772  -15.6441    0.0000 O   0  0
   33.6573  -16.3255    0.0000 C   0  0  1  0  0  0
   34.8374  -15.6441    0.0000 C   0  0  1  0  0  0
   34.8373  -14.2815    0.0000 C   0  0  1  0  0  0
   27.3315  -14.2721    0.0000 O   0  0
   30.1375  -14.2699    0.0000 O   0  0
   36.0396  -13.5870    0.0000 O   0  0
   21.4294  -16.3362    0.0000 O   0  0
   21.4148  -13.6148    0.0000 O   0  0
   23.8077  -18.0967    0.0000 O   0  0
   36.0396  -16.3385    0.0000 O   0  0
   33.6573  -18.0968    0.0000 O   0  0
   31.2971  -16.3255    0.0000 C   0  0
   31.2971  -18.0969    0.0000 C   0  0  2  0  0  0
   32.4773  -18.7782    0.0000 C   0  0  2  0  0  0
   24.9878  -18.7782    0.0000 C   0  0  1  0  0  0
   26.1679  -18.0969    0.0000 O   0  0
   26.1679  -16.3255    0.0000 C   0  0
   27.3316  -15.6535    0.0000 O   0  0
   24.9878  -20.1409    0.0000 C   0  0  1  0  0  0
   26.1678  -20.8223    0.0000 C   0  0  2  0  0  0
   27.3480  -20.1410    0.0000 C   0  0  1  0  0  0
   27.3480  -18.7783    0.0000 C   0  0  1  0  0  0
   30.1171  -18.7782    0.0000 O   0  0
   30.1171  -20.1409    0.0000 C   0  0  1  0  0  0
   31.2972  -20.8222    0.0000 C   0  0  1  0  0  0
   32.4773  -20.1409    0.0000 C   0  0  1  0  0  0
   23.8077  -20.8221    0.0000 O   0  0
   28.7506  -20.8330    0.0000 O   0  0
   31.2973  -22.1846    0.0000 O   0  0
   26.1677  -22.1847    0.0000 O   0  0
   28.5463  -18.0862    0.0000 C   0  0
   33.6612  -20.8244    0.0000 O   0  0
   30.1375  -15.6557    0.0000 O   0  0
   28.5554  -16.7344    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  6
  6 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
  5  7  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  1
 30 35  1  1
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 31 40  1  1
 38 41  1  1
 26 42  1  6
 39 43  1  6
 32 44  1  0
 27 45  1  1
 46 45  1  1
 46 47  1  0
 28 48  1  6
 50 49  1  6
 51 50  1  0
 52 51  1  1
 37 52  1  1
 46 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 47 56  1  0
 50 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 51 60  1  0
 48 61  1  0
 49 62  1  0
 60 63  1  6
 54 64  1  6
 53 65  1  1
 55 66  1  1
 59 67  1  1
 58 68  1  1
 70 69  1  6
 70 71  1  0
 71 68  1  1
 72 66  1  1
 72 73  1  0
 56 74  1  6
 74 75  1  0
 72 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 73 79  1  0
 70 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 71 83  1  0
 76 84  1  1
 78 85  1  1
 81 85  1  1
 82 86  1  1
 77 87  1  6
 79 88  1  6
 83 89  1  6
 69 90  1  0
 88 91  1  0
M  END
> <Source_Id>
C13548

> <Synonyms>
Alprostadil alfadex
 G 511

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alprostadil alfadex

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.OC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)OC6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7
[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]2[C@H](O)[C@H]3O

> <MMDid>
9529

> <Molecular_Formula>
C56H94O35

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1326.557575

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   15.2133  -12.1333    0.0000 C   0  0  1  0  0  0
   14.0000  -12.8333    0.0000 C   0  0  1  0  0  0
   15.2133  -10.7800    0.0000 C   0  0  1  0  0  0
   17.5467  -12.1333    0.0000 C   0  0
   12.8333  -12.1333    0.0000 C   0  0  1  0  0  0
   14.0000  -14.1867    0.0000 C   0  0
   16.3800  -10.1267    0.0000 C   0  0  2  0  0  0
   14.0000  -10.1267    0.0000 C   0  0
   15.1667   -9.4267    0.0000 C   0  0
   17.5467  -10.7800    0.0000 C   0  0
   11.6667  -12.8333    0.0000 C   0  0  2  0  0  0
   12.8333  -10.7800    0.0000 C   0  0
   12.8333  -14.8400    0.0000 C   0  0
   16.3800   -8.7733    0.0000 C   0  0  1  0  0  0
   11.6667  -14.1867    0.0000 C   0  0
   10.5000  -12.1333    0.0000 C   0  0
   11.6667  -11.4800    0.0000 C   0  0
   17.5933   -8.0733    0.0000 C   0  0
   15.1667   -8.0733    0.0000 C   0  0
   10.5000  -14.8400    0.0000 C   0  0
    9.3333  -12.8333    0.0000 C   0  0
   18.7600   -8.7733    0.0000 C   0  0
    9.3333  -14.1867    0.0000 C   0  0  2  0  0  0
   19.9733   -8.0733    0.0000 C   0  0  1  0  0  0
    8.1200  -14.8400    0.0000 O   0  0
   21.1867   -8.7733    0.0000 C   0  0
   22.3533   -8.0733    0.0000 C   0  0
   21.1867  -10.1267    0.0000 C   0  0
   19.9733   -6.6733    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 24 29  1  6
M  END
> <Source_Id>
C13550
HMDB01419
LMST01010019
M_xol24oh_r

> <Synonyms>
24-Hydroxycholesterol
 Cerebrosterol
 Cholest-5-ene-3,24-diol
 (24S)-24-Hydroxycholesterol
24-Hydroxycholesterol
LMST01010019
24-Hydroxycholesterol

> <Source>
KEGG_Compound
HMDB
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
24-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
9530

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 42 45  0  0  0  0            999 V2000
   10.4564  -12.9718    0.0000 C   0  0  1  0  0  0
    9.2440  -13.6246    0.0000 C   0  0  1  0  0  0
   10.4564  -11.5727    0.0000 C   0  0  1  0  0  0
   12.8814  -12.9718    0.0000 C   0  0
    8.0782  -12.9252    0.0000 C   0  0  1  0  0  0
    9.2440  -15.0237    0.0000 C   0  0
   11.6689  -10.9199    0.0000 C   0  0  2  0  0  0
    9.2906  -10.8733    0.0000 C   0  0
   10.4097  -10.3603    0.0000 C   0  0
   12.8814  -11.6194    0.0000 C   0  0
    6.8656  -13.6246    0.0000 C   0  0  2  0  0  0
    8.0782  -11.5727    0.0000 C   0  0  2  0  0  0
    8.0315  -15.7231    0.0000 C   0  0
   11.6689   -9.5209    0.0000 C   0  0
   12.9746  -10.5468    0.0000 O   0  0
    6.8656  -15.0237    0.0000 C   0  0
    5.6532  -12.9252    0.0000 C   0  0
    6.8656  -12.3189    0.0000 C   0  0
    6.8656  -10.8733    0.0000 O   0  0
   12.8347   -8.8214    0.0000 C   0  0
   10.4564   -8.8214    0.0000 O   0  0
    5.6532  -15.7231    0.0000 C   0  0
    4.4874  -13.6246    0.0000 C   0  0
   14.0471   -9.5209    0.0000 O   0  0
    4.4874  -15.0237    0.0000 C   0  0
   15.2130   -8.8214    0.0000 C   0  0
    3.2749  -15.7231    0.0000 O   0  0
   16.4255   -9.5209    0.0000 C   0  0
   15.2130   -7.4224    0.0000 O   0  0
   17.8077   -9.5346    0.0000 C   0  0
   18.5209   -8.3270    0.0000 C   0  0
   18.4969  -10.7559    0.0000 C   0  0
   19.9111   -8.2940    0.0000 C   0  0
   20.6337   -7.1173    0.0000 C   0  0
   22.0145   -7.1307    0.0000 C   0  0
   22.7536   -8.2957    0.0000 C   0  0
   22.6780   -5.8682    0.0000 C   0  0
   24.1649   -8.3085    0.0000 C   0  0
   24.8999   -9.4668    0.0000 C   0  0
   26.2909   -9.4554    0.0000 C   0  0
   27.0041  -10.6674    0.0000 C   0  0
   26.9688   -8.2583    0.0000 C   0  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  7 14  1  1
  7 15  1  6
 11 16  1  0
 11 17  1  0
 11 18  1  1
 12 19  1  1
 14 20  1  0
 14 21  2  0
 16 22  2  0
 17 23  2  0
 20 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  1  0
 26 29  2  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 25  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
 28 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
M  END
> <Source_Id>
C13554

> <Synonyms>
Prednisolone 21-all-cis-farnesylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prednisolone 21-all-cis-farnesylate

> <Canonical_Smiles>
CC(=CCC\C(=C/CC\C(=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)\C)\C)C

> <MMDid>
9531

> <Molecular_Formula>
C36H50O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.36074

$$$$

  SciTegic01210910582D

 11  8  0  0  0  0            999 V2000
   24.3833  -15.4700    0.0000 P   0  0
   24.3833  -14.0700    0.0000 O   0  0
   24.3833  -16.8700    0.0000 O   0  0
   25.8300  -15.4700    0.0000 O   0  5
   23.0300  -15.4700    0.0000 O   0  0
   28.2100  -15.3300    0.0000 Ca  0  2
   24.3833  -15.4700    0.0000 P   0  0
   24.3833  -16.8700    0.0000 O   0  0
   25.8300  -15.4700    0.0000 O   0  5
   23.0300  -15.4700    0.0000 O   0  0
   24.3833  -14.0700    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
M  CHG  3   4  -1   6   2   9  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10   1   2   3   4   5   7   8   9  10  11
M  SPA   1  5   1   3   4   5   2
M  SMT   1 2
M  SDI   1  4   21.6300  -17.5700   21.6300  -13.4400
M  SDI   1  4   26.7400  -13.4400   26.7400  -17.5700
M  END
> <Source_Id>
C13556

> <Synonyms>
Monobasic calcium phosphate
 Calcium biphosphate
 Monocalcium phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monobasic calcium phosphate

> <Canonical_Smiles>
[Ca+2].OP(=O)(O)[O-].OP(=O)(O)[O-]

> <MMDid>
9532

> <Molecular_Formula>
CaH4O8P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.9007352

$$$$

  SciTegic01210910582D

  7  4  0  0  0  0            999 V2000
   27.1600  -18.2700    0.0000 P   0  0
   27.1600  -16.8700    0.0000 O   0  0
   28.5600  -18.2700    0.0000 O   0  5
   25.7600  -18.2700    0.0000 O   0  0
   27.1600  -19.6700    0.0000 O   0  5
   24.7333  -19.7633    0.0000 Na  0  3
   30.6133  -18.2233    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  CHG  4   3  -1   5  -1   6   1   7   1
M  END
> <Source_Id>
C13558

> <Synonyms>
Dibasic sodium phosphate
 Disodium phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibasic sodium phosphate

> <Canonical_Smiles>
[Na+].[Na+].OP(=O)([O-])[O-]

> <MMDid>
9533

> <Molecular_Formula>
HNa2O4P

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.940787

$$$$

  SciTegic01210910582D

 83 90  0  0  1  0            999 V2000
    9.7048  -11.2930    0.0000 C   0  0  1  0  0  0
    9.7048   -9.9394    0.0000 C   0  0  2  0  0  0
   10.9184   -9.2393    0.0000 O   0  0
   12.0853   -9.9394    0.0000 C   0  0  1  0  0  0
   12.0853  -11.2930    0.0000 C   0  0
   10.9184  -11.9932    0.0000 C   0  0  1  0  0  0
   13.2989   -9.2393    0.0000 O   0  0
    8.5379   -9.2393    0.0000 C   0  0
    8.5379  -11.9932    0.0000 O   0  0
   10.9184  -13.3468    0.0000 O   0  0
   12.0853   -7.1855    0.0000 C   0  0  1  0  0  0
   12.0853   -5.8319    0.0000 C   0  0  2  0  0  0
   13.2522   -5.1318    0.0000 O   0  0
   14.4658   -5.8319    0.0000 C   0  0  2  0  0  0
   14.4658   -7.1855    0.0000 C   0  0
   13.2522   -7.8857    0.0000 C   0  0  1  0  0  0
   15.6327   -5.1318    0.0000 O   0  0
   10.9184   -5.1318    0.0000 C   0  0
   10.9184   -7.8857    0.0000 O   0  0
   15.5394  -20.9083    0.0000 C   0  0  1  0  0  0
   15.5394  -19.5081    0.0000 C   0  0  1  0  0  0
   16.7063  -18.8546    0.0000 O   0  0
   17.9199  -19.5081    0.0000 C   0  0  2  0  0  0
   17.9199  -20.9083    0.0000 C   0  0
   16.7063  -21.5618    0.0000 C   0  0  2  0  0  0
   19.0868  -18.8546    0.0000 O   0  0
   14.3725  -18.8546    0.0000 C   0  0
   14.3725  -21.6085    0.0000 O   0  0
   17.6865  -22.5420    0.0000 O   0  0
   15.7728  -22.5420    0.0000 C   0  0
   17.9199  -16.8008    0.0000 C   0  0  2  0  0  0
   17.9199  -15.4005    0.0000 C   0  0  2  0  0  0
   19.0868  -14.7471    0.0000 O   0  0
   20.3004  -15.4005    0.0000 C   0  0  2  0  0  0
   20.3004  -16.8008    0.0000 C   0  0
   19.0868  -17.4543    0.0000 C   0  0  1  0  0  0
   21.4673  -14.7471    0.0000 O   0  0
   16.7063  -14.7471    0.0000 C   0  0
   16.7063  -17.5010    0.0000 O   0  0
   20.3004  -12.6933    0.0000 C   0  0  2  0  0  0
   20.3004  -11.2930    0.0000 C   0  0  2  0  0  0
   21.4673  -10.6396    0.0000 O   0  0
   22.6809  -11.2930    0.0000 C   0  0  2  0  0  0
   22.6809  -12.6933    0.0000 C   0  0
   21.4673  -13.3468    0.0000 C   0  0  1  0  0  0
   23.8944  -10.6396    0.0000 O   0  0
   19.0868  -10.6396    0.0000 C   0  0
   19.0868  -13.3468    0.0000 O   0  0
   22.6809   -5.1318    0.0000 C   0  0
   16.8463   -5.7852    0.0000 C   0  0
   18.0132   -5.1318    0.0000 C   0  0
   19.1801   -5.7852    0.0000 C   0  0
   20.3470   -5.1318    0.0000 C   0  0
   21.5140   -5.7852    0.0000 C   0  0
   16.8463   -7.3722    0.0000 C   0  0
   23.8944   -5.8319    0.0000 C   0  0  1  0  0  0
   25.0615   -5.1318    0.0000 C   0  0  1  0  0  0
   26.2284   -5.8319    0.0000 C   0  0
   18.0132   -8.0257    0.0000 C   0  0
   19.1801   -7.3722    0.0000 C   0  0
   20.3470   -8.0724    0.0000 C   0  0
   21.5140   -7.3722    0.0000 C   0  0
   22.6809   -8.0724    0.0000 C   0  0
   23.8944   -7.3722    0.0000 C   0  0  1  0  0  0
   18.0132   -9.3793    0.0000 O   0  0
   20.3470   -9.4260    0.0000 O   0  0
   22.6809   -9.4260    0.0000 O   0  0
   25.0148   -3.7781    0.0000 O   0  0
   26.2284   -3.0780    0.0000 C   0  0
   15.6327   -8.0257    0.0000 C   0  0
   27.3953   -5.1318    0.0000 C   0  0  2  0  0  0
   26.2284   -7.1855    0.0000 O   0  0
   28.6089   -5.8319    0.0000 C   0  0  1  0  0  0
   29.7758   -5.1318    0.0000 C   0  0
   28.6089   -7.1855    0.0000 O   0  0
   27.3953   -3.7781    0.0000 O   0  0
    9.7048   -7.1855    0.0000 C   0  0
    9.7048   -5.7852    0.0000 O   0  0
    8.4913   -7.8857    0.0000 C   0  0
    7.3244  -11.2930    0.0000 C   0  0
   13.1589  -20.9083    0.0000 C   0  0
   11.9453  -21.6085    0.0000 C   0  0
   13.1589  -19.5081    0.0000 O   0  0
 32 38  1  1
 11 19  1  1
 31 39  1  6
 36 26  1  1
 16  7  1  1
  3  4  1  0
  6 10  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 43 46  1  1
 20 21  1  0
 41 47  1  1
 21 22  1  0
 40 48  1  6
 45 37  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 50 51  1  0
 25 20  1  0
 51 52  2  0
  4  7  1  6
 52 53  1  0
 23 26  1  1
 53 54  2  0
 54 49  1  0
  1  2  1  0
 50 55  2  0
 21 27  1  6
 56 49  1  1
 11 12  1  0
 56 57  1  0
 20 28  1  1
 57 58  1  0
 12 13  1  0
 55 59  1  0
 25 29  1  6
 59 60  2  0
 13 14  1  0
 60 61  1  0
 25 30  1  1
 61 62  2  0
 14 15  1  0
 62 63  1  0
 15 16  1  0
 63 64  1  0
 16 11  1  0
 59 65  1  0
  2  8  1  1
 61 66  1  0
 14 17  1  1
 63 67  2  0
 50 17  1  0
 52 60  1  0
 54 62  1  0
 56 64  1  0
  2  3  1  0
 64 46  1  6
 31 32  1  0
 57 68  1  6
 32 33  1  0
 68 69  1  0
 33 34  1  0
 55 70  1  0
 34 35  1  0
 58 71  1  0
 35 36  1  0
 58 72  2  0
 36 31  1  0
 71 73  1  0
 12 18  1  1
 73 74  1  0
 34 37  1  1
 73 75  1  1
  1  9  1  1
 71 76  1  1
 19 77  1  0
 77 78  2  0
 77 79  1  0
  9 80  1  0
 28 81  1  0
 81 82  1  0
 81 83  2  0
M  END
> <Source_Id>
C13569

> <Synonyms>
Chromomycin A3
 Toyomycin
 Aburamycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chromomycin A3

> <Canonical_Smiles>
CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(=O)C)[C@
H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O

> <MMDid>
9534

> <Molecular_Formula>
C57H82O26

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1182.50944

$$$$

  SciTegic01210910582D

132145  0  0  1  0            999 V2000
   34.8580  -18.5792    0.0000 C   0  0  2  0  0  0
   36.0750  -19.2455    0.0000 O   0  0
   37.2712  -18.5182    0.0000 C   0  0  1  0  0  0
   37.2395  -17.1186    0.0000 C   0  0  2  0  0  0
   36.0224  -16.4523    0.0000 C   0  0  1  0  0  0
   34.8262  -17.1796    0.0000 C   0  0  1  0  0  0
   25.2700  -22.4000    0.0000 C   0  0  2  0  0  0
   33.6700  -21.7700    0.0000 C   0  0
   32.4800  -22.4700    0.0000 C   0  0
   34.8600  -22.4000    0.0000 C   0  0
   32.4800  -23.8700    0.0000 C   0  0
   31.2900  -21.7700    0.0000 O   0  0
   34.8600  -23.8000    0.0000 C   0  0
   36.1200  -21.7000    0.0000 O   0  0
   33.7400  -24.5000    0.0000 C   0  0
   30.1000  -22.4700    0.0000 C   0  0
   37.3100  -22.4000    0.0000 C   0  0
   33.7400  -26.6700    0.0000 C   0  0  2  0  0  0
   30.1000  -23.8700    0.0000 C   0  0
   28.8400  -21.7700    0.0000 C   0  0
   38.5000  -21.7000    0.0000 C   0  0
   37.3100  -23.7300    0.0000 C   0  0
   32.6200  -27.3700    0.0000 C   0  0
   35.0000  -27.3000    0.0000 N   0  0
   28.9100  -24.5700    0.0000 C   0  0
   31.2900  -24.5700    0.0000 Cl  0  0
   27.7200  -22.4700    0.0000 C   0  0
   39.6900  -22.3300    0.0000 C   0  0
   38.5000  -20.3000    0.0000 Cl  0  0
   38.5700  -24.4300    0.0000 C   0  0
   31.3600  -26.6700    0.0000 N   0  0
   32.6200  -28.7700    0.0000 O   0  0
   36.1900  -26.6000    0.0000 C   0  0
   27.7200  -23.8700    0.0000 C   0  0
   39.6900  -23.7300    0.0000 C   0  0
   30.2400  -27.3700    0.0000 C   0  0  2  0  0  0
   37.3800  -27.2300    0.0000 C   0  0  1  0  0  0
   36.1900  -25.2000    0.0000 O   0  0
   26.5300  -24.6400    0.0000 C   0  0  2  0  0  0
   40.9500  -24.4300    0.0000 C   0  0
   30.2400  -28.7700    0.0000 C   0  0
   28.9800  -26.6700    0.0000 C   0  0
   38.5700  -26.5300    0.0000 N   0  0
   26.5300  -26.6700    0.0000 C   0  0  2  0  0  0
   25.2700  -23.9400    0.0000 O   0  0
   40.9500  -26.5300    0.0000 C   0  0  2  0  0  0
   28.9800  -29.4700    0.0000 C   0  0
   31.4300  -29.4700    0.0000 C   0  0
   27.7900  -27.3700    0.0000 N   0  0
   39.7600  -27.2300    0.0000 C   0  0
   25.3400  -27.4400    0.0000 C   0  0
   28.9800  -30.8700    0.0000 C   0  0
   31.4300  -30.8700    0.0000 C   0  0
   39.7600  -28.6300    0.0000 O   0  0
   25.3400  -28.7700    0.0000 N   0  0
   24.0800  -26.7400    0.0000 O   0  0
   27.7900  -31.5700    0.0000 C   0  0
   30.2400  -31.5700    0.0000 C   0  0
   26.6000  -29.4700    0.0000 C   0  0  2  0  0  0
   26.6000  -30.8700    0.0000 C   0  0
   27.7900  -32.9700    0.0000 C   0  0
   30.2400  -32.9700    0.0000 O   0  0
   24.2900  -30.8700    0.0000 C   0  0
   25.4800  -31.5700    0.0000 C   0  0
   26.6700  -33.6700    0.0000 C   0  0
   29.0500  -33.6700    0.0000 O   0  0
   22.8900  -30.8700    0.0000 O   0  0
   24.2900  -32.2700    0.0000 O   0  0
   25.4800  -32.9700    0.0000 C   0  0
   24.2200  -33.7400    0.0000 O   0  0
   29.0500  -35.0700    0.0000 C   0  0  2  0  0  0
   37.3800  -28.6300    0.0000 C   0  0
   36.1900  -29.3300    0.0000 C   0  0
   36.1900  -30.7300    0.0000 C   0  0
   37.3800  -31.4300    0.0000 C   0  0
   38.5700  -30.7300    0.0000 C   0  0
   38.5700  -29.3300    0.0000 C   0  0
   35.0000  -31.4300    0.0000 O   0  0
   28.9800  -25.2700    0.0000 O   0  0
   39.7853  -31.4251    0.0000 O   0  0
   39.7911  -32.8297    0.0000 C   0  0
   38.5585  -33.5486    0.0000 C   0  0
   38.5646  -34.9485    0.0000 C   0  0
   39.7801  -35.6432    0.0000 C   0  0
   41.0128  -34.9243    0.0000 C   0  0
   41.0066  -33.5243    0.0000 C   0  0
   37.3438  -32.8544    0.0000 O   0  0
   42.2362  -35.6235    0.0000 C   0  0  2  0  0  0
   43.4231  -34.9311    0.0000 C   0  0
   44.6207  -35.6156    0.0000 O   0  0
   43.4253  -27.2251    0.0000 N   0  0
   42.2425  -37.0296    0.0000 N   0  0
   33.6386  -19.3204    0.0000 O   0  0
   38.4879  -19.1847    0.0000 C   0  0
   33.6125  -16.5146    0.0000 N   0  0
   39.6952  -18.4510    0.0000 O   0  0
   35.9906  -15.0513    0.0000 O   0  0
   38.4221  -16.3999    0.0000 O   0  0
   26.4824  -21.7000    0.0000 O   0  0
   26.4824  -20.3000    0.0000 C   0  0  1  0  0  0
   25.2700  -19.6000    0.0000 C   0  0  2  0  0  0
   24.0576  -20.3000    0.0000 C   0  0  1  0  0  0
   24.0576  -21.7000    0.0000 C   0  0  1  0  0  0
   27.6779  -19.6096    0.0000 C   0  0
   22.8621  -19.6096    0.0000 O   0  0
   25.2700  -18.2000    0.0000 O   0  0
   22.8621  -22.3904    0.0000 N   0  0
   22.8620  -23.7997    0.0000 C   0  0
   21.6706  -24.4878    0.0000 C   0  0
   24.0954  -24.5121    0.0000 O   0  0
   28.8653  -20.2951    0.0000 O   0  0
   27.8376  -35.7700    0.0000 C   0  0  2  0  0  0
   27.8376  -37.1700    0.0000 C   0  0  2  0  0  0
   29.0500  -37.8700    0.0000 C   0  0  1  0  0  0
   30.2624  -37.1700    0.0000 C   0  0  2  0  0  0
   30.2624  -35.7700    0.0000 O   0  0
   29.0500  -39.2700    0.0000 O   0  0
   26.6421  -35.0796    0.0000 O   0  0
   31.4579  -37.8604    0.0000 C   0  0
   26.6421  -37.8604    0.0000 O   0  0
   32.6453  -37.1749    0.0000 O   0  0
   33.5813  -15.1201    0.0000 C   0  0
   32.3679  -14.4552    0.0000 C   0  0
   34.7914  -14.3848    0.0000 O   0  0
   31.1354  -15.2034    0.0000 C   0  0
   29.9136  -14.5333    0.0000 C   0  0
   28.6876  -15.2771    0.0000 C   0  0
   27.4627  -14.6049    0.0000 C   0  0
   26.2379  -15.3477    0.0000 C   0  0
   25.0127  -14.6750    0.0000 C   0  0
   23.7878  -15.4175    0.0000 C   0  0
   22.5628  -14.7447    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
 18 23  1  0
 18 24  1  1
 19 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 23 32  2  0
 24 33  1  0
 25 34  1  0
 28 35  1  0
 36 31  1  6
 33 37  1  0
 33 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 41 47  1  0
 41 48  2  0
 42 49  1  0
 43 50  1  0
 44 51  1  0
 47 52  2  0
 48 53  1  0
 50 54  2  0
 51 55  1  0
 51 56  2  0
 52 57  1  0
 52 58  1  0
 59 55  1  0
 57 60  2  0
 57 61  1  0
 58 62  1  0
 59 63  1  1
 60 64  1  0
 61 65  2  0
 61 66  1  0
 63 67  1  0
 63 68  2  0
 64 69  2  0
 69 70  1  0
 13 15  2  0
 27 34  2  0
 30 35  2  0
 44 49  1  6
 46 50  1  0
 53 58  2  0
 59 60  1  0
 65 69  1  0
 71 66  1  1
  8  9  1  0
  8 10  2  0
 37 72  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 11 15  1  0
 74 78  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 42 79  2  0
  7 45  1  1
 76 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 81 86  1  0
 82 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  2  0
 46 91  1  1
 88 92  1  6
 91 89  1  0
  8 93  1  0
  1 93  1  1
  3 94  1  1
  6 95  1  6
 94 96  1  0
  5 97  1  1
  4 98  1  6
  7 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
  7103  1  0
100104  1  1
102105  1  1
101106  1  6
103107  1  6
107108  1  0
108109  1  0
108110  2  0
104111  1  0
 71112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
 71116  1  0
114117  1  1
112118  1  6
115119  1  6
113120  1  6
119121  1  0
 95122  1  0
122123  1  0
122124  2  0
123125  1  0
125126  1  0
126127  2  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
131132  1  0
M  END
> <Source_Id>
C13587

> <Synonyms>
Teicoplanin A2-1
 Teichomycin A2 factor 1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teicoplanin A2-1

> <Canonical_Smiles>
CCCCC\C=C\CCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)
[C@H](O)[C@H]%10NC(=O)C)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(=O)O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl

> <MMDid>
9535

> <Molecular_Formula>
C88H95Cl2N9O33

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
9

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1875.54094142

$$$$

  SciTegic01210910582D

132145  0  0  1  0            999 V2000
   44.5880  -18.5792    0.0000 C   0  0  2  0  0  0
   45.8050  -19.2455    0.0000 O   0  0
   47.0012  -18.5182    0.0000 C   0  0  1  0  0  0
   46.9695  -17.1186    0.0000 C   0  0  2  0  0  0
   45.7524  -16.4523    0.0000 C   0  0  1  0  0  0
   44.5562  -17.1796    0.0000 C   0  0  1  0  0  0
   35.0000  -22.4000    0.0000 C   0  0  2  0  0  0
   43.4000  -21.7700    0.0000 C   0  0
   42.2100  -22.4700    0.0000 C   0  0
   44.5900  -22.4000    0.0000 C   0  0
   42.2100  -23.8700    0.0000 C   0  0
   41.0200  -21.7700    0.0000 O   0  0
   44.5900  -23.8000    0.0000 C   0  0
   45.8500  -21.7000    0.0000 O   0  0
   43.4700  -24.5000    0.0000 C   0  0
   39.8300  -22.4700    0.0000 C   0  0
   47.0400  -22.4000    0.0000 C   0  0
   43.4700  -26.6700    0.0000 C   0  0  2  0  0  0
   39.8300  -23.8700    0.0000 C   0  0
   38.5700  -21.7700    0.0000 C   0  0
   48.2300  -21.7000    0.0000 C   0  0
   47.0400  -23.7300    0.0000 C   0  0
   42.3500  -27.3700    0.0000 C   0  0
   44.7300  -27.3000    0.0000 N   0  0
   38.6400  -24.5700    0.0000 C   0  0
   41.0200  -24.5700    0.0000 Cl  0  0
   37.4500  -22.4700    0.0000 C   0  0
   49.4200  -22.3300    0.0000 C   0  0
   48.2300  -20.3000    0.0000 Cl  0  0
   48.3000  -24.4300    0.0000 C   0  0
   41.0900  -26.6700    0.0000 N   0  0
   42.3500  -28.7700    0.0000 O   0  0
   45.9200  -26.6000    0.0000 C   0  0
   37.4500  -23.8700    0.0000 C   0  0
   49.4200  -23.7300    0.0000 C   0  0
   39.9700  -27.3700    0.0000 C   0  0  2  0  0  0
   47.1100  -27.2300    0.0000 C   0  0  1  0  0  0
   45.9200  -25.2000    0.0000 O   0  0
   36.2600  -24.6400    0.0000 C   0  0  2  0  0  0
   50.6800  -24.4300    0.0000 C   0  0
   39.9700  -28.7700    0.0000 C   0  0
   38.7100  -26.6700    0.0000 C   0  0
   48.3000  -26.5300    0.0000 N   0  0
   36.2600  -26.6700    0.0000 C   0  0  2  0  0  0
   35.0000  -23.9400    0.0000 O   0  0
   50.6800  -26.5300    0.0000 C   0  0  2  0  0  0
   38.7100  -29.4700    0.0000 C   0  0
   41.1600  -29.4700    0.0000 C   0  0
   37.5200  -27.3700    0.0000 N   0  0
   49.4900  -27.2300    0.0000 C   0  0
   35.0700  -27.4400    0.0000 C   0  0
   38.7100  -30.8700    0.0000 C   0  0
   41.1600  -30.8700    0.0000 C   0  0
   49.4900  -28.6300    0.0000 O   0  0
   35.0700  -28.7700    0.0000 N   0  0
   33.8100  -26.7400    0.0000 O   0  0
   37.5200  -31.5700    0.0000 C   0  0
   39.9700  -31.5700    0.0000 C   0  0
   36.3300  -29.4700    0.0000 C   0  0  2  0  0  0
   36.3300  -30.8700    0.0000 C   0  0
   37.5200  -32.9700    0.0000 C   0  0
   39.9700  -32.9700    0.0000 O   0  0
   34.0200  -30.8700    0.0000 C   0  0
   35.2100  -31.5700    0.0000 C   0  0
   36.4000  -33.6700    0.0000 C   0  0
   38.7800  -33.6700    0.0000 O   0  0
   32.6200  -30.8700    0.0000 O   0  0
   34.0200  -32.2700    0.0000 O   0  0
   35.2100  -32.9700    0.0000 C   0  0
   33.9500  -33.7400    0.0000 O   0  0
   38.7800  -35.0700    0.0000 C   0  0  2  0  0  0
   47.1100  -28.6300    0.0000 C   0  0
   45.9200  -29.3300    0.0000 C   0  0
   45.9200  -30.7300    0.0000 C   0  0
   47.1100  -31.4300    0.0000 C   0  0
   48.3000  -30.7300    0.0000 C   0  0
   48.3000  -29.3300    0.0000 C   0  0
   44.7300  -31.4300    0.0000 O   0  0
   38.7100  -25.2700    0.0000 O   0  0
   49.5153  -31.4251    0.0000 O   0  0
   49.5211  -32.8297    0.0000 C   0  0
   48.2885  -33.5486    0.0000 C   0  0
   48.2946  -34.9485    0.0000 C   0  0
   49.5101  -35.6432    0.0000 C   0  0
   50.7428  -34.9243    0.0000 C   0  0
   50.7366  -33.5243    0.0000 C   0  0
   47.0738  -32.8544    0.0000 O   0  0
   51.9662  -35.6235    0.0000 C   0  0  2  0  0  0
   53.1531  -34.9311    0.0000 C   0  0
   54.3507  -35.6156    0.0000 O   0  0
   53.1553  -27.2251    0.0000 N   0  0
   51.9725  -37.0296    0.0000 N   0  0
   43.3686  -19.3204    0.0000 O   0  0
   48.2179  -19.1847    0.0000 C   0  0
   43.3425  -16.5146    0.0000 N   0  0
   49.4252  -18.4510    0.0000 O   0  0
   45.7206  -15.0513    0.0000 O   0  0
   48.1521  -16.3999    0.0000 O   0  0
   36.2124  -21.7000    0.0000 O   0  0
   36.2124  -20.3000    0.0000 C   0  0  1  0  0  0
   35.0000  -19.6000    0.0000 C   0  0  2  0  0  0
   33.7876  -20.3000    0.0000 C   0  0  1  0  0  0
   33.7876  -21.7000    0.0000 C   0  0  1  0  0  0
   37.4079  -19.6096    0.0000 C   0  0
   32.5921  -19.6096    0.0000 O   0  0
   35.0000  -18.2000    0.0000 O   0  0
   32.5921  -22.3904    0.0000 N   0  0
   32.5920  -23.7997    0.0000 C   0  0
   31.4006  -24.4878    0.0000 C   0  0
   33.8254  -24.5121    0.0000 O   0  0
   38.5953  -20.2951    0.0000 O   0  0
   37.5676  -35.7700    0.0000 C   0  0  2  0  0  0
   37.5676  -37.1700    0.0000 C   0  0  2  0  0  0
   38.7800  -37.8700    0.0000 C   0  0  1  0  0  0
   39.9924  -37.1700    0.0000 C   0  0  2  0  0  0
   39.9924  -35.7700    0.0000 O   0  0
   38.7800  -39.2700    0.0000 O   0  0
   36.3721  -35.0796    0.0000 O   0  0
   41.1879  -37.8604    0.0000 C   0  0
   36.3721  -37.8604    0.0000 O   0  0
   42.3753  -37.1749    0.0000 O   0  0
   43.3113  -15.1201    0.0000 C   0  0
   42.0979  -14.4552    0.0000 C   0  0
   44.5214  -14.3848    0.0000 O   0  0
   40.8654  -15.2034    0.0000 C   0  0
   39.6436  -14.5333    0.0000 C   0  0
   38.4176  -15.2771    0.0000 C   0  0
   37.1927  -14.6049    0.0000 C   0  0
   35.9679  -15.3477    0.0000 C   0  0
   34.7427  -14.6750    0.0000 C   0  0
   33.5178  -15.4175    0.0000 C   0  0
   32.2928  -14.7447    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
 18 23  1  0
 18 24  1  1
 19 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 23 32  2  0
 24 33  1  0
 25 34  1  0
 28 35  1  0
 36 31  1  6
 33 37  1  0
 33 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 41 47  1  0
 41 48  2  0
 42 49  1  0
 43 50  1  0
 44 51  1  0
 47 52  2  0
 48 53  1  0
 50 54  2  0
 51 55  1  0
 51 56  2  0
 52 57  1  0
 52 58  1  0
 59 55  1  0
 57 60  2  0
 57 61  1  0
 58 62  1  0
 59 63  1  1
 60 64  1  0
 61 65  2  0
 61 66  1  0
 63 67  1  0
 63 68  2  0
 64 69  2  0
 69 70  1  0
 13 15  2  0
 27 34  2  0
 30 35  2  0
 44 49  1  6
 46 50  1  0
 53 58  2  0
 59 60  1  0
 65 69  1  0
 71 66  1  1
  8  9  1  0
  8 10  2  0
 37 72  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 11 15  1  0
 74 78  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 42 79  2  0
  7 45  1  1
 76 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 81 86  1  0
 82 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  2  0
 46 91  1  1
 88 92  1  6
 91 89  1  0
  8 93  1  0
  1 93  1  1
  3 94  1  1
  6 95  1  6
 94 96  1  0
  5 97  1  1
  4 98  1  6
  7 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
  7103  1  0
100104  1  1
102105  1  1
101106  1  6
103107  1  6
107108  1  0
108109  1  0
108110  2  0
104111  1  0
 71112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
 71116  1  0
114117  1  1
112118  1  6
115119  1  6
113120  1  6
119121  1  0
 95122  1  0
122123  1  0
122124  2  0
123125  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
131132  1  0
M  END
> <Source_Id>
C13588
DB06149

> <Synonyms>
Teicoplanin A2-3
 Teichomycin A2 factor 3
Teicoplanin

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Teicoplanin A2-3

> <Canonical_Smiles>
CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@
H](O)[C@H]%10NC(=O)C)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(=O)O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl

> <MMDid>
9536

> <Molecular_Formula>
C88H97Cl2N9O33

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
9

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1877.55659142

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   41.0200  -17.4300    0.0000 Cl  0  0
   26.6700  -16.4500    0.0000 C   0  0
   26.6700  -17.9200    0.0000 C   0  0
   27.9300  -18.6200    0.0000 C   0  0
   29.1200  -17.9200    0.0000 C   0  0
   29.1200  -16.4500    0.0000 C   0  0
   27.9300  -15.7500    0.0000 C   0  0
   27.9300  -14.3500    0.0000 C   0  0
   27.9300  -20.0200    0.0000 C   0  0
   25.4800  -18.6200    0.0000 C   0  0
   25.4800  -15.7500    0.0000 O   0  0
   24.2900  -16.4500    0.0000 C   0  0
   23.1000  -15.7500    0.0000 C   0  0
   24.2900  -17.9200    0.0000 O   0  0
   30.3800  -18.6200    0.0000 O   0  0
   31.5700  -17.9200    0.0000 C   0  0
   32.6900  -18.6200    0.0000 C   0  0
   33.8800  -17.9200    0.0000 C   0  0
   32.6900  -20.0200    0.0000 O   0  0
   35.0700  -18.6200    0.0000 N   0  0
   36.2600  -17.9200    0.0000 C   0  0
   37.5200  -18.6200    0.0000 C   0  0
   36.2600  -16.4500    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  7  8  1  0
  4  9  1  0
  3 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C13591
D02081

> <Synonyms>
Metipranolol hydrochloride
Metipranolol hydrochloride
 Optipranolol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Metipranolol hydrochloride

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1cc(C)c(OC(=O)C)c(C)c1C

> <MMDid>
9537

> <Molecular_Formula>
C17H28ClNO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.17068671

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   25.4504  -14.6480    0.0000 C   0  0
   26.8550  -14.6422    0.0000 C   0  0
   24.7365  -13.4425    0.0000 C   0  0
   24.7657  -15.8711    0.0000 C   0  0
   27.5690  -13.4366    0.0000 C   0  0
   27.5396  -15.8594    0.0000 C   0  0
   23.3377  -13.4600    0.0000 C   0  0
   23.3611  -15.8828    0.0000 N   0  0
   28.9616  -13.4483    0.0000 C   0  0
   28.9384  -15.8769    0.0000 C   0  0
   22.6532  -14.6772    0.0000 C   0  0
   22.6240  -12.2545    0.0000 N   0  0
   29.6522  -14.6714    0.0000 N   0  0
   21.2546  -14.6948    0.0000 O   0  0
   34.9405  -15.7053    0.0000 C   0  0
   36.1499  -15.0040    0.0000 C   0  0
   33.7247  -15.0040    0.0000 C   0  0
   37.3594  -15.7053    0.0000 O   0  0
   36.1434  -13.6017    0.0000 O   0  0
   32.5153  -15.7053    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  2  0
  8 11  1  0
 10 13  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  6  15  16  17  18  19  20
M  SMT   1 x
M  SDI   1  4   31.1500  -16.5900   31.1500  -12.6000
M  SDI   1  4   38.6400  -12.6000   38.6400  -16.5900
M  END
> <Source_Id>
C13594

> <Synonyms>
Amrinone lactate
 Inamrinone lactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amrinone lactate

> <Canonical_Smiles>
NC1=CC(=CNC1=O)c2ccncc2.OCCC(=O)O

> <MMDid>
9538

> <Molecular_Formula>
C13H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.106257

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   27.4735  -17.2583    0.0000 C   0  0
   28.6858  -16.5588    0.0000 C   0  0
   26.2669  -16.5588    0.0000 C   0  0
   27.4735  -18.6570    0.0000 C   0  0
   29.8983  -17.2583    0.0000 C   0  0
   28.6858  -15.1599    0.0000 C   0  0
   25.0487  -17.2583    0.0000 C   0  0
   26.2669  -19.3624    0.0000 N   0  0
   28.6801  -19.3565    0.0000 C   0  0
   31.1165  -16.5705    0.0000 C   0  0
   29.9040  -14.4604    0.0000 C   0  0
   25.0487  -18.6570    0.0000 C   0  0
   23.8364  -16.5588    0.0000 C   0  0
   31.1165  -15.1599    0.0000 N   0  0
   23.8364  -19.3624    0.0000 O   0  0
   22.6239  -15.8594    0.0000 N   0  0
   36.8199  -17.7485    0.0000 C   0  0
   38.0265  -17.0608    0.0000 C   0  0
   36.8140  -19.1533    0.0000 C   0  0
   35.6076  -17.0549    0.0000 O   0  0
   38.0205  -15.6619    0.0000 O   0  0
   39.2388  -17.7601    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  2  0
 12 15  2  0
 13 16  3  0
  8 12  1  0
 11 14  1  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  6  17  18  19  20  21  22
M  SMT   1 x
M  SDI   1  4   34.0200  -19.8800   34.0200  -14.7000
M  SDI   1  4   40.8100  -14.7000   40.8100  -19.8800
M  END
> <Source_Id>
C13595

> <Synonyms>
Milrinone lactate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Milrinone lactate

> <Canonical_Smiles>
CC(O)C(=O)O.CC1=C(C=C(C#N)C(=O)N1)c2ccncc2

> <MMDid>
9539

> <Molecular_Formula>
C15H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.106257

$$$$

  SciTegic01210910582D

133146  0  0  1  0            999 V2000
   41.6480  -22.7792    0.0000 C   0  0  2  0  0  0
   42.8650  -23.4455    0.0000 O   0  0
   44.0612  -22.7182    0.0000 C   0  0  1  0  0  0
   44.0295  -21.3186    0.0000 C   0  0  2  0  0  0
   42.8124  -20.6523    0.0000 C   0  0  1  0  0  0
   41.6162  -21.3796    0.0000 C   0  0  1  0  0  0
   32.0600  -26.6000    0.0000 C   0  0  2  0  0  0
   40.4600  -25.9700    0.0000 C   0  0
   39.2700  -26.6700    0.0000 C   0  0
   41.6500  -26.6000    0.0000 C   0  0
   39.2700  -28.0700    0.0000 C   0  0
   38.0800  -25.9700    0.0000 O   0  0
   41.6500  -28.0000    0.0000 C   0  0
   42.9100  -25.9000    0.0000 O   0  0
   40.5300  -28.7000    0.0000 C   0  0
   36.8900  -26.6700    0.0000 C   0  0
   44.1000  -26.6000    0.0000 C   0  0
   40.5300  -30.8700    0.0000 C   0  0  2  0  0  0
   36.8900  -28.0700    0.0000 C   0  0
   35.6300  -25.9700    0.0000 C   0  0
   45.2900  -25.9000    0.0000 C   0  0
   44.1000  -27.9300    0.0000 C   0  0
   39.4100  -31.5700    0.0000 C   0  0
   41.7900  -31.5000    0.0000 N   0  0
   35.7000  -28.7700    0.0000 C   0  0
   38.0800  -28.7700    0.0000 Cl  0  0
   34.5100  -26.6700    0.0000 C   0  0
   46.4800  -26.5300    0.0000 C   0  0
   45.2900  -24.5000    0.0000 Cl  0  0
   45.3600  -28.6300    0.0000 C   0  0
   38.1500  -30.8700    0.0000 N   0  0
   39.4100  -32.9700    0.0000 O   0  0
   42.9800  -30.8000    0.0000 C   0  0
   34.5100  -28.0700    0.0000 C   0  0
   46.4800  -27.9300    0.0000 C   0  0
   37.0300  -31.5700    0.0000 C   0  0  2  0  0  0
   44.1700  -31.4300    0.0000 C   0  0  1  0  0  0
   42.9800  -29.4000    0.0000 O   0  0
   33.3200  -28.8400    0.0000 C   0  0  2  0  0  0
   47.7400  -28.6300    0.0000 C   0  0
   37.0300  -32.9700    0.0000 C   0  0
   35.7700  -30.8700    0.0000 C   0  0
   45.3600  -30.7300    0.0000 N   0  0
   33.3200  -30.8700    0.0000 C   0  0  2  0  0  0
   32.0600  -28.1400    0.0000 O   0  0
   47.7400  -30.7300    0.0000 C   0  0  2  0  0  0
   35.7700  -33.6700    0.0000 C   0  0
   38.2200  -33.6700    0.0000 C   0  0
   34.5800  -31.5700    0.0000 N   0  0
   46.5500  -31.4300    0.0000 C   0  0
   32.1300  -31.6400    0.0000 C   0  0
   35.7700  -35.0700    0.0000 C   0  0
   38.2200  -35.0700    0.0000 C   0  0
   46.5500  -32.8300    0.0000 O   0  0
   32.1300  -32.9700    0.0000 N   0  0
   30.8700  -30.9400    0.0000 O   0  0
   34.5800  -35.7700    0.0000 C   0  0
   37.0300  -35.7700    0.0000 C   0  0
   33.3900  -33.6700    0.0000 C   0  0  2  0  0  0
   33.3900  -35.0700    0.0000 C   0  0
   34.5800  -37.1700    0.0000 C   0  0
   37.0300  -37.1700    0.0000 O   0  0
   31.0800  -35.0700    0.0000 C   0  0
   32.2700  -35.7700    0.0000 C   0  0
   33.4600  -37.8700    0.0000 C   0  0
   35.8400  -37.8700    0.0000 O   0  0
   29.6800  -35.0700    0.0000 O   0  0
   31.0800  -36.4700    0.0000 O   0  0
   32.2700  -37.1700    0.0000 C   0  0
   31.0100  -37.9400    0.0000 O   0  0
   35.8400  -39.2700    0.0000 C   0  0  2  0  0  0
   44.1700  -32.8300    0.0000 C   0  0
   42.9800  -33.5300    0.0000 C   0  0
   42.9800  -34.9300    0.0000 C   0  0
   44.1700  -35.6300    0.0000 C   0  0
   45.3600  -34.9300    0.0000 C   0  0
   45.3600  -33.5300    0.0000 C   0  0
   41.7900  -35.6300    0.0000 O   0  0
   35.7700  -29.4700    0.0000 O   0  0
   46.5753  -35.6251    0.0000 O   0  0
   46.5811  -37.0297    0.0000 C   0  0
   45.3485  -37.7486    0.0000 C   0  0
   45.3546  -39.1485    0.0000 C   0  0
   46.5701  -39.8432    0.0000 C   0  0
   47.8028  -39.1243    0.0000 C   0  0
   47.7966  -37.7243    0.0000 C   0  0
   44.1338  -37.0544    0.0000 O   0  0
   49.0262  -39.8235    0.0000 C   0  0  2  0  0  0
   50.2131  -39.1311    0.0000 C   0  0
   51.4107  -39.8156    0.0000 O   0  0
   50.2153  -31.4251    0.0000 N   0  0
   49.0325  -41.2296    0.0000 N   0  0
   40.4286  -23.5204    0.0000 O   0  0
   45.2779  -23.3847    0.0000 C   0  0
   40.4025  -20.7146    0.0000 N   0  0
   46.4852  -22.6510    0.0000 O   0  0
   42.7806  -19.2513    0.0000 O   0  0
   45.2121  -20.5999    0.0000 O   0  0
   33.2724  -25.9000    0.0000 O   0  0
   33.2724  -24.5000    0.0000 C   0  0  1  0  0  0
   32.0600  -23.8000    0.0000 C   0  0  2  0  0  0
   30.8476  -24.5000    0.0000 C   0  0  1  0  0  0
   30.8476  -25.9000    0.0000 C   0  0  1  0  0  0
   34.4679  -23.8096    0.0000 C   0  0
   29.6521  -23.8096    0.0000 O   0  0
   32.0600  -22.4000    0.0000 O   0  0
   29.6521  -26.5904    0.0000 N   0  0
   29.6520  -27.9997    0.0000 C   0  0
   28.4606  -28.6878    0.0000 C   0  0
   30.8854  -28.7121    0.0000 O   0  0
   35.6553  -24.4951    0.0000 O   0  0
   34.6276  -39.9700    0.0000 C   0  0  2  0  0  0
   34.6276  -41.3700    0.0000 C   0  0  2  0  0  0
   35.8400  -42.0700    0.0000 C   0  0  1  0  0  0
   37.0524  -41.3700    0.0000 C   0  0  2  0  0  0
   37.0524  -39.9700    0.0000 O   0  0
   35.8400  -43.4700    0.0000 O   0  0
   33.4321  -39.2796    0.0000 O   0  0
   38.2479  -42.0604    0.0000 C   0  0
   33.4321  -42.0604    0.0000 O   0  0
   39.4353  -41.3749    0.0000 O   0  0
   40.3713  -19.3201    0.0000 C   0  0
   39.1579  -18.6552    0.0000 C   0  0
   41.5814  -18.5848    0.0000 O   0  0
   37.9254  -19.4034    0.0000 C   0  0
   36.7036  -18.7333    0.0000 C   0  0
   35.4776  -19.4771    0.0000 C   0  0
   34.2527  -18.8049    0.0000 C   0  0
   33.0279  -19.5477    0.0000 C   0  0
   31.8027  -18.8750    0.0000 C   0  0
   30.5778  -19.6175    0.0000 C   0  0
   29.3528  -18.9447    0.0000 C   0  0
   31.7728  -17.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
 18 23  1  0
 18 24  1  1
 19 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 23 32  2  0
 24 33  1  0
 25 34  1  0
 28 35  1  0
 36 31  1  6
 33 37  1  0
 33 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 41 47  1  0
 41 48  2  0
 42 49  1  0
 43 50  1  0
 44 51  1  0
 47 52  2  0
 48 53  1  0
 50 54  2  0
 51 55  1  0
 51 56  2  0
 52 57  1  0
 52 58  1  0
 59 55  1  0
 57 60  2  0
 57 61  1  0
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 59 63  1  1
 60 64  1  0
 61 65  2  0
 61 66  1  0
 63 67  1  0
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 64 69  2  0
 69 70  1  0
 13 15  2  0
 27 34  2  0
 30 35  2  0
 44 49  1  6
 46 50  1  0
 53 58  2  0
 59 60  1  0
 65 69  1  0
 71 66  1  1
  8  9  1  0
  8 10  2  0
 37 72  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 11 15  1  0
 74 78  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 42 79  2  0
  7 45  1  1
 76 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 81 86  1  0
 82 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  2  0
 46 91  1  1
 88 92  1  6
 91 89  1  0
  8 93  1  0
  1 93  1  1
  3 94  1  1
  6 95  1  6
 94 96  1  0
  5 97  1  1
  4 98  1  6
  7 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
  7103  1  0
100104  1  1
102105  1  1
101106  1  6
103107  1  6
107108  1  0
108109  1  0
108110  2  0
104111  1  0
 71112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
 71116  1  0
114117  1  1
112118  1  6
115119  1  6
113120  1  6
119121  1  0
 95122  1  0
122123  1  0
122124  2  0
123125  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
131132  1  0
130133  1  0
M  END
> <Source_Id>
C13610

> <Synonyms>
Teicoplanin A2-4
 Teichomycin A2 factor 4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teicoplanin A2-4

> <Canonical_Smiles>
CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)
[C@H](O)[C@H]%10NC(=O)C)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(=O)O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl

> <MMDid>
9540

> <Molecular_Formula>
C89H99Cl2N9O33

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
9

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1891.57224142

$$$$

  SciTegic01210910582D

133146  0  0  1  0            999 V2000
   47.6680  -18.5792    0.0000 C   0  0  2  0  0  0
   48.8850  -19.2455    0.0000 O   0  0
   50.0812  -18.5182    0.0000 C   0  0  1  0  0  0
   50.0495  -17.1186    0.0000 C   0  0  2  0  0  0
   48.8324  -16.4523    0.0000 C   0  0  1  0  0  0
   47.6362  -17.1796    0.0000 C   0  0  1  0  0  0
   38.0800  -22.4000    0.0000 C   0  0  2  0  0  0
   46.4800  -21.7700    0.0000 C   0  0
   45.2900  -22.4700    0.0000 C   0  0
   47.6700  -22.4000    0.0000 C   0  0
   45.2900  -23.8700    0.0000 C   0  0
   44.1000  -21.7700    0.0000 O   0  0
   47.6700  -23.8000    0.0000 C   0  0
   48.9300  -21.7000    0.0000 O   0  0
   46.5500  -24.5000    0.0000 C   0  0
   42.9100  -22.4700    0.0000 C   0  0
   50.1200  -22.4000    0.0000 C   0  0
   46.5500  -26.6700    0.0000 C   0  0  2  0  0  0
   42.9100  -23.8700    0.0000 C   0  0
   41.6500  -21.7700    0.0000 C   0  0
   51.3100  -21.7000    0.0000 C   0  0
   50.1200  -23.7300    0.0000 C   0  0
   45.4300  -27.3700    0.0000 C   0  0
   47.8100  -27.3000    0.0000 N   0  0
   41.7200  -24.5700    0.0000 C   0  0
   44.1000  -24.5700    0.0000 Cl  0  0
   40.5300  -22.4700    0.0000 C   0  0
   52.5000  -22.3300    0.0000 C   0  0
   51.3100  -20.3000    0.0000 Cl  0  0
   51.3800  -24.4300    0.0000 C   0  0
   44.1700  -26.6700    0.0000 N   0  0
   45.4300  -28.7700    0.0000 O   0  0
   49.0000  -26.6000    0.0000 C   0  0
   40.5300  -23.8700    0.0000 C   0  0
   52.5000  -23.7300    0.0000 C   0  0
   43.0500  -27.3700    0.0000 C   0  0  2  0  0  0
   50.1900  -27.2300    0.0000 C   0  0  1  0  0  0
   49.0000  -25.2000    0.0000 O   0  0
   39.3400  -24.6400    0.0000 C   0  0  2  0  0  0
   53.7600  -24.4300    0.0000 C   0  0
   43.0500  -28.7700    0.0000 C   0  0
   41.7900  -26.6700    0.0000 C   0  0
   51.3800  -26.5300    0.0000 N   0  0
   39.3400  -26.6700    0.0000 C   0  0  2  0  0  0
   38.0800  -23.9400    0.0000 O   0  0
   53.7600  -26.5300    0.0000 C   0  0  2  0  0  0
   41.7900  -29.4700    0.0000 C   0  0
   44.2400  -29.4700    0.0000 C   0  0
   40.6000  -27.3700    0.0000 N   0  0
   52.5700  -27.2300    0.0000 C   0  0
   38.1500  -27.4400    0.0000 C   0  0
   41.7900  -30.8700    0.0000 C   0  0
   44.2400  -30.8700    0.0000 C   0  0
   52.5700  -28.6300    0.0000 O   0  0
   38.1500  -28.7700    0.0000 N   0  0
   36.8900  -26.7400    0.0000 O   0  0
   40.6000  -31.5700    0.0000 C   0  0
   43.0500  -31.5700    0.0000 C   0  0
   39.4100  -29.4700    0.0000 C   0  0  2  0  0  0
   39.4100  -30.8700    0.0000 C   0  0
   40.6000  -32.9700    0.0000 C   0  0
   43.0500  -32.9700    0.0000 O   0  0
   37.1000  -30.8700    0.0000 C   0  0
   38.2900  -31.5700    0.0000 C   0  0
   39.4800  -33.6700    0.0000 C   0  0
   41.8600  -33.6700    0.0000 O   0  0
   35.7000  -30.8700    0.0000 O   0  0
   37.1000  -32.2700    0.0000 O   0  0
   38.2900  -32.9700    0.0000 C   0  0
   37.0300  -33.7400    0.0000 O   0  0
   41.8600  -35.0700    0.0000 C   0  0  2  0  0  0
   50.1900  -28.6300    0.0000 C   0  0
   49.0000  -29.3300    0.0000 C   0  0
   49.0000  -30.7300    0.0000 C   0  0
   50.1900  -31.4300    0.0000 C   0  0
   51.3800  -30.7300    0.0000 C   0  0
   51.3800  -29.3300    0.0000 C   0  0
   47.8100  -31.4300    0.0000 O   0  0
   41.7900  -25.2700    0.0000 O   0  0
   52.5953  -31.4251    0.0000 O   0  0
   52.6011  -32.8297    0.0000 C   0  0
   51.3685  -33.5486    0.0000 C   0  0
   51.3746  -34.9485    0.0000 C   0  0
   52.5901  -35.6432    0.0000 C   0  0
   53.8228  -34.9243    0.0000 C   0  0
   53.8166  -33.5243    0.0000 C   0  0
   50.1538  -32.8544    0.0000 O   0  0
   55.0462  -35.6235    0.0000 C   0  0  2  0  0  0
   56.2331  -34.9311    0.0000 C   0  0
   57.4307  -35.6156    0.0000 O   0  0
   56.2353  -27.2251    0.0000 N   0  0
   55.0525  -37.0296    0.0000 N   0  0
   46.4486  -19.3204    0.0000 O   0  0
   51.2979  -19.1847    0.0000 C   0  0
   46.4225  -16.5146    0.0000 N   0  0
   52.5052  -18.4510    0.0000 O   0  0
   48.8006  -15.0513    0.0000 O   0  0
   51.2321  -16.3999    0.0000 O   0  0
   39.2924  -21.7000    0.0000 O   0  0
   39.2924  -20.3000    0.0000 C   0  0  1  0  0  0
   38.0800  -19.6000    0.0000 C   0  0  2  0  0  0
   36.8676  -20.3000    0.0000 C   0  0  1  0  0  0
   36.8676  -21.7000    0.0000 C   0  0  1  0  0  0
   40.4879  -19.6096    0.0000 C   0  0
   35.6721  -19.6096    0.0000 O   0  0
   38.0800  -18.2000    0.0000 O   0  0
   35.6721  -22.3904    0.0000 N   0  0
   35.6720  -23.7997    0.0000 C   0  0
   34.4806  -24.4878    0.0000 C   0  0
   36.9054  -24.5121    0.0000 O   0  0
   41.6753  -20.2951    0.0000 O   0  0
   40.6476  -35.7700    0.0000 C   0  0  2  0  0  0
   40.6476  -37.1700    0.0000 C   0  0  2  0  0  0
   41.8600  -37.8700    0.0000 C   0  0  1  0  0  0
   43.0724  -37.1700    0.0000 C   0  0  2  0  0  0
   43.0724  -35.7700    0.0000 O   0  0
   41.8600  -39.2700    0.0000 O   0  0
   39.4521  -35.0796    0.0000 O   0  0
   44.2679  -37.8604    0.0000 C   0  0
   39.4521  -37.8604    0.0000 O   0  0
   45.4553  -37.1749    0.0000 O   0  0
   46.3913  -15.1201    0.0000 C   0  0
   45.1779  -14.4552    0.0000 C   0  0
   47.6014  -14.3848    0.0000 O   0  0
   43.9454  -15.2034    0.0000 C   0  0
   42.7236  -14.5333    0.0000 C   0  0
   41.4976  -15.2771    0.0000 C   0  0
   40.2727  -14.6049    0.0000 C   0  0
   39.0479  -15.3477    0.0000 C   0  0
   37.8227  -14.6750    0.0000 C   0  0
   36.5978  -15.4175    0.0000 C   0  0
   35.3728  -14.7447    0.0000 C   0  0
   36.6275  -16.7999    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
 18 23  1  0
 18 24  1  1
 19 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 23 32  2  0
 24 33  1  0
 25 34  1  0
 28 35  1  0
 36 31  1  6
 33 37  1  0
 33 38  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 37 43  1  1
 39 44  1  0
 39 45  1  6
 40 46  1  0
 41 47  1  0
 41 48  2  0
 42 49  1  0
 43 50  1  0
 44 51  1  0
 47 52  2  0
 48 53  1  0
 50 54  2  0
 51 55  1  0
 51 56  2  0
 52 57  1  0
 52 58  1  0
 59 55  1  0
 57 60  2  0
 57 61  1  0
 58 62  1  0
 59 63  1  1
 60 64  1  0
 61 65  2  0
 61 66  1  0
 63 67  1  0
 63 68  2  0
 64 69  2  0
 69 70  1  0
 13 15  2  0
 27 34  2  0
 30 35  2  0
 44 49  1  6
 46 50  1  0
 53 58  2  0
 59 60  1  0
 65 69  1  0
 71 66  1  1
  8  9  1  0
  8 10  2  0
 37 72  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 11 15  1  0
 74 78  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 17 22  2  0
 42 79  2  0
  7 45  1  1
 76 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 81 86  1  0
 82 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  2  0
 46 91  1  1
 88 92  1  6
 91 89  1  0
  8 93  1  0
  1 93  1  1
  3 94  1  1
  6 95  1  6
 94 96  1  0
  5 97  1  1
  4 98  1  6
  7 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
  7103  1  0
100104  1  1
102105  1  1
101106  1  6
103107  1  6
107108  1  0
108109  1  0
108110  2  0
104111  1  0
 71112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
 71116  1  0
114117  1  1
112118  1  6
115119  1  6
113120  1  6
119121  1  0
 95122  1  0
122123  1  0
122124  2  0
123125  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
131132  1  0
131133  1  0
M  END
> <Source_Id>
C13612

> <Synonyms>
Teicoplanin A2-5
 Teichomycin A2 factor 5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teicoplanin A2-5

> <Canonical_Smiles>
CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)
[C@H](O)[C@H]%10NC(=O)C)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(=O)O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl

> <MMDid>
9541

> <Molecular_Formula>
C89H99Cl2N9O33

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
9

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1891.57224142

$$$$

  SciTegic01210910582D

110122  0  0  1  0            999 V2000
   21.4200  -23.6600    0.0000 C   0  0  2  0  0  0
   17.6400  -10.9900    0.0000 C   0  0  2  0  0  0
   26.0400  -10.3600    0.0000 C   0  0
   24.8500  -11.0600    0.0000 C   0  0
   27.2300  -10.9900    0.0000 C   0  0
   24.8500  -12.4600    0.0000 C   0  0
   23.6600  -10.3600    0.0000 O   0  0
   27.2300  -12.3900    0.0000 C   0  0
   28.4900  -10.2900    0.0000 O   0  0
   26.1100  -13.0900    0.0000 C   0  0
   22.4700  -11.0600    0.0000 C   0  0
   29.6800  -10.9900    0.0000 C   0  0
   26.1100  -15.2600    0.0000 C   0  0  2  0  0  0
   22.4700  -12.4600    0.0000 C   0  0
   21.2100  -10.3600    0.0000 C   0  0
   30.8700  -10.2900    0.0000 C   0  0
   29.6800  -12.3200    0.0000 C   0  0
   24.9900  -15.9600    0.0000 C   0  0
   27.3700  -15.8900    0.0000 N   0  0
   21.2800  -13.1600    0.0000 C   0  0
   23.6600  -13.1600    0.0000 Cl  0  0
   20.0900  -11.0600    0.0000 C   0  0
   32.0600  -10.9200    0.0000 C   0  0
   30.8700   -8.8900    0.0000 Cl  0  0
   30.9400  -13.0200    0.0000 C   0  0
   23.7300  -15.2600    0.0000 N   0  0
   24.9900  -17.3600    0.0000 O   0  0
   28.5600  -15.1900    0.0000 C   0  0
   20.0900  -12.4600    0.0000 C   0  0
   32.0600  -12.3200    0.0000 C   0  0
   22.6100  -15.9600    0.0000 C   0  0  2  0  0  0
   29.7500  -15.8200    0.0000 C   0  0  1  0  0  0
   28.5600  -13.7900    0.0000 O   0  0
   18.9000  -13.2300    0.0000 C   0  0  2  0  0  0
   33.3200  -13.0200    0.0000 C   0  0
   22.6100  -17.3600    0.0000 C   0  0
   21.3500  -15.2600    0.0000 C   0  0
   30.9400  -15.1200    0.0000 N   0  0
   18.9000  -15.2600    0.0000 C   0  0  2  0  0  0
   17.6400  -12.5300    0.0000 O   0  0
   33.3200  -15.1200    0.0000 C   0  0  2  0  0  0
   21.3500  -18.0600    0.0000 C   0  0
   23.8000  -18.0600    0.0000 C   0  0
   20.1600  -15.9600    0.0000 N   0  0
   32.1300  -15.8200    0.0000 C   0  0
   17.7100  -16.0300    0.0000 C   0  0
   21.3500  -19.4600    0.0000 C   0  0
   23.8000  -19.4600    0.0000 C   0  0
   32.1300  -17.2200    0.0000 O   0  0
   17.7100  -17.3600    0.0000 N   0  0
   16.4500  -15.3300    0.0000 O   0  0
   20.1600  -20.1600    0.0000 C   0  0
   22.6100  -20.1600    0.0000 C   0  0
   18.9700  -18.0600    0.0000 C   0  0  2  0  0  0
   18.9700  -19.4600    0.0000 C   0  0
   20.1600  -21.5600    0.0000 C   0  0
   22.6100  -21.5600    0.0000 O   0  0
   16.6600  -19.4600    0.0000 C   0  0
   17.8500  -20.1600    0.0000 C   0  0
   19.0400  -22.2600    0.0000 C   0  0
   21.4200  -22.2600    0.0000 O   0  0
   15.2600  -19.4600    0.0000 O   0  0
   16.6600  -20.8600    0.0000 O   0  0
   17.8500  -21.5600    0.0000 C   0  0
   16.5900  -22.3300    0.0000 O   0  0
   29.7500  -17.2200    0.0000 C   0  0
   28.5600  -17.9200    0.0000 C   0  0
   28.5600  -19.3200    0.0000 C   0  0
   29.7500  -20.0200    0.0000 C   0  0
   30.9400  -19.3200    0.0000 C   0  0
   30.9400  -17.9200    0.0000 C   0  0
   27.3700  -20.0200    0.0000 O   0  0
   21.3500  -13.8600    0.0000 O   0  0
   32.1553  -20.0151    0.0000 O   0  0
   32.1611  -21.4197    0.0000 C   0  0
   30.9285  -22.1386    0.0000 C   0  0
   30.9346  -23.5385    0.0000 C   0  0
   32.1501  -24.2332    0.0000 C   0  0
   33.3828  -23.5143    0.0000 C   0  0
   33.3766  -22.1143    0.0000 C   0  0
   29.7138  -21.4444    0.0000 O   0  0
   34.6062  -24.2135    0.0000 C   0  0  2  0  0  0
   35.7931  -23.5211    0.0000 C   0  0
   36.9907  -24.2056    0.0000 O   0  0
   35.7953  -15.8151    0.0000 N   0  0
   34.6125  -25.6196    0.0000 N   0  0
   18.8524  -10.2900    0.0000 O   0  0
   18.8524   -8.8900    0.0000 C   0  0  1  0  0  0
   17.6400   -8.1900    0.0000 C   0  0  2  0  0  0
   16.4276   -8.8900    0.0000 C   0  0  1  0  0  0
   16.4276  -10.2900    0.0000 C   0  0  1  0  0  0
   20.0479   -8.1996    0.0000 C   0  0
   15.2321   -8.1996    0.0000 O   0  0
   17.6400   -6.7900    0.0000 O   0  0
   15.2321  -10.9804    0.0000 N   0  0
   15.2320  -12.3897    0.0000 C   0  0
   14.0406  -13.0778    0.0000 C   0  0
   16.4654  -13.1021    0.0000 O   0  0
   21.2353   -8.8851    0.0000 O   0  0
   26.0086   -8.9604    0.0000 O   0  0
   20.2076  -24.3600    0.0000 C   0  0  2  0  0  0
   20.2076  -25.7600    0.0000 C   0  0  2  0  0  0
   21.4200  -26.4600    0.0000 C   0  0  1  0  0  0
   22.6324  -25.7600    0.0000 C   0  0  2  0  0  0
   22.6324  -24.3600    0.0000 O   0  0
   19.0121  -23.6696    0.0000 O   0  0
   19.0121  -26.4504    0.0000 O   0  0
   23.8279  -26.4504    0.0000 C   0  0
   21.4200  -27.8600    0.0000 O   0  0
   25.0153  -25.7649    0.0000 O   0  0
 13 18  1  0
 13 19  1  1
 14 20  2  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 18 27  2  0
 19 28  1  0
 20 29  1  0
 23 30  1  0
 31 26  1  6
 28 32  1  0
 28 33  2  0
 29 34  1  0
 30 35  1  0
 31 36  1  0
 31 37  1  0
 32 38  1  1
 34 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 36 43  2  0
 37 44  1  0
 38 45  1  0
 39 46  1  0
 42 47  2  0
 43 48  1  0
 45 49  2  0
 46 50  1  0
 46 51  2  0
 47 52  1  0
 47 53  1  0
 54 50  1  0
 52 55  2  0
 52 56  1  0
 53 57  1  0
 54 58  1  1
 55 59  1  0
 56 60  2  0
 56 61  1  0
 58 62  1  0
 58 63  2  0
 59 64  2  0
 64 65  1  0
  8 10  2  0
 22 29  2  0
 25 30  2  0
 39 44  1  6
 41 45  1  0
 48 53  2  0
 54 55  1  0
 60 64  1  0
  3  4  1  0
  3  5  2  0
 32 66  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 66  1  0
  6 10  1  0
 68 72  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 37 73  2  0
  2 40  1  1
 70 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 75 80  1  0
 76 81  1  0
 79 82  1  0
 82 83  1  0
 83 84  2  0
 41 85  1  1
 82 86  1  6
 85 83  1  0
  2 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
  2 91  1  0
 88 92  1  1
 90 93  1  1
 89 94  1  6
 91 95  1  6
 95 96  1  0
 96 97  1  0
 96 98  2  0
 92 99  1  0
  3100  1  0
  1 61  1  1
  1101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
  1105  1  0
101106  1  6
102107  1  6
104108  1  6
103109  1  1
108110  1  0
M  END
> <Source_Id>
C13613

> <Synonyms>
Teicoplanin A3-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teicoplanin A3-1

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O)c(Cl)c6)NC(=O)[C@H](N)c9ccc(O)c(Oc%10cc(O)cc5c%10)c9)c%
11ccc(O)c(c%11)c%12c(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)cc(O)cc%12[C@@H](NC3=O)C(=O)O

> <MMDid>
9542

> <Molecular_Formula>
C72H68Cl2N8O28

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
8

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1562.35201742

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   11.2660    1.4056    0.0000 C   0  0
   11.2612    0.5807    0.0000 C   0  0
   11.9750    0.1641    0.0000 C   0  0
   12.6894    0.5725    0.0000 C   0  0
   12.6941    1.3974    0.0000 C   0  0
   11.9845    1.8140    0.0000 C   0  0
   10.5446    0.1719    0.0000 O   0  0
   13.4113    1.8053    0.0000 C   0  0
   14.1231    1.3882    0.0000 C   0  0
   12.6917    2.2208    0.0000 C   0  0
   14.1208    2.2250    0.0000 C   0  0
   14.1153    0.5670    0.0000 C   0  0
   14.8271    0.1499    0.0000 C   0  0
   15.5442    0.5578    0.0000 C   0  0
   15.5495    1.3828    0.0000 C   0  0
   14.8378    1.7999    0.0000 C   0  0
   16.2560    0.1407    0.0000 O   0  0
   10.5541    1.8226    0.0000 Br  0  0
   11.9713   -0.6609    0.0000 Br  0  0
   14.8217   -0.6751    0.0000 Br  0  0
   16.2667    1.7906    0.0000 Br  0  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  2  3  1  0
  1 18  1  0
  8  9  1  0
  3 19  1  0
  3  4  2  0
 13 20  1  0
  8 10  1  0
 15 21  1  0
M  END
> <Source_Id>
C13620

> <Synonyms>
Tetrabromobisphenol A
 3,3',5,5'-Tetrabromobisphenol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrabromobisphenol A

> <Canonical_Smiles>
CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2

> <MMDid>
9543

> <Molecular_Formula>
C15H12Br4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.7570804

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   11.4910   -7.3735    0.0000 C   0  0
   11.4862   -8.1985    0.0000 C   0  0
   12.2000   -8.6151    0.0000 C   0  0
   12.9144   -8.2067    0.0000 C   0  0
   12.9191   -7.3817    0.0000 C   0  0
   12.2095   -6.9651    0.0000 C   0  0
   10.7696   -8.6073    0.0000 O   0  0
   13.6363   -6.9739    0.0000 C   0  0
   14.3481   -7.3910    0.0000 C   0  0
   12.9167   -6.5583    0.0000 C   0  0
   14.3458   -6.5542    0.0000 C   0  0
   14.3403   -8.2121    0.0000 C   0  0
   15.0521   -8.6292    0.0000 C   0  0
   15.7692   -8.2214    0.0000 C   0  0
   15.7745   -7.3964    0.0000 C   0  0
   15.0628   -6.9793    0.0000 C   0  0
   16.4810   -8.6385    0.0000 O   0  0
   10.7791   -6.9566    0.0000 Br  0  0
   12.1963   -9.4401    0.0000 Br  0  0
   15.0467   -9.4542    0.0000 Br  0  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  2  3  1  0
  1 18  1  0
  8  9  1  0
  3 19  1  0
  3  4  2  0
 13 20  1  0
M  END
> <Source_Id>
C13621

> <Synonyms>
Tribromobisphenol A
 3,3',5-Tribromobisphenol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tribromobisphenol A

> <Canonical_Smiles>
CC(C)(c1ccc(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2

> <MMDid>
9544

> <Molecular_Formula>
C15H13Br3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.8465678

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   11.5285  -15.8860    0.0000 C   0  0
   11.5237  -16.7110    0.0000 C   0  0
   12.2375  -17.1276    0.0000 C   0  0
   12.9519  -16.7192    0.0000 C   0  0
   12.9566  -15.8942    0.0000 C   0  0
   12.2470  -15.4776    0.0000 C   0  0
   10.8071  -17.1198    0.0000 O   0  0
   13.6738  -15.4864    0.0000 C   0  0
   14.3856  -15.9035    0.0000 C   0  0
   12.9542  -15.0708    0.0000 C   0  0
   14.3833  -15.0667    0.0000 C   0  0
   14.3778  -16.7246    0.0000 C   0  0
   15.0896  -17.1417    0.0000 C   0  0
   15.8067  -16.7339    0.0000 C   0  0
   15.8120  -15.9089    0.0000 C   0  0
   15.1003  -15.4918    0.0000 C   0  0
   16.5185  -17.1510    0.0000 O   0  0
   10.8166  -15.4691    0.0000 Br  0  0
   15.0842  -17.9667    0.0000 Br  0  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  2  3  1  0
  1 18  1  0
  8  9  1  0
 13 19  1  0
M  END
> <Source_Id>
C13622

> <Synonyms>
Dibromobisphenol A
 3,3'-Dibromobisphenol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibromobisphenol A

> <Canonical_Smiles>
CC(C)(c1ccc(O)c(Br)c1)c2ccc(O)c(Br)c2

> <MMDid>
9545

> <Molecular_Formula>
C15H14Br2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.9360552

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   11.4785  -23.2694    0.0000 C   0  0
   11.4737  -24.0943    0.0000 C   0  0
   12.1875  -24.5109    0.0000 C   0  0
   12.9019  -24.1025    0.0000 C   0  0
   12.9066  -23.2776    0.0000 C   0  0
   12.1970  -22.8610    0.0000 C   0  0
   10.7571  -24.5031    0.0000 O   0  0
   13.6238  -22.8697    0.0000 C   0  0
   14.3356  -23.2868    0.0000 C   0  0
   12.9042  -22.4542    0.0000 C   0  0
   14.3333  -22.4500    0.0000 C   0  0
   14.3278  -24.1080    0.0000 C   0  0
   15.0396  -24.5251    0.0000 C   0  0
   15.7567  -24.1172    0.0000 C   0  0
   15.7620  -23.2922    0.0000 C   0  0
   15.0503  -22.8751    0.0000 C   0  0
   16.4685  -24.5343    0.0000 O   0  0
   10.7666  -22.8524    0.0000 Br  0  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  2  3  1  0
  1 18  1  0
M  END
> <Source_Id>
C13623

> <Synonyms>
Monobromobisphenol A
 3-Monobromobisphenol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Monobromobisphenol A

> <Canonical_Smiles>
CC(C)(c1ccc(O)cc1)c2ccc(O)c(Br)c2

> <MMDid>
9546

> <Molecular_Formula>
C15H15BrO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.0255426

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   11.4826  -29.6235    0.0000 C   0  0
   11.4779  -30.4485    0.0000 C   0  0
   12.1917  -30.8651    0.0000 C   0  0
   12.9061  -30.4567    0.0000 C   0  0
   12.9108  -29.6317    0.0000 C   0  0
   12.2012  -29.2151    0.0000 C   0  0
   10.7613  -30.8573    0.0000 O   0  0
   13.6279  -29.2239    0.0000 C   0  0
   14.3397  -29.6410    0.0000 C   0  0
   12.9083  -28.8083    0.0000 C   0  0
   14.3375  -28.8042    0.0000 C   0  0
   14.3320  -30.4621    0.0000 C   0  0
   15.0437  -30.8792    0.0000 C   0  0
   15.7609  -30.4714    0.0000 C   0  0
   15.7662  -29.6464    0.0000 C   0  0
   15.0544  -29.2293    0.0000 C   0  0
   16.4726  -30.8885    0.0000 O   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
M  END
> <Source_Id>
C13624

> <Synonyms>
Bisphenol A
 2,2-Bis(4-Hydroxyphenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A

> <Canonical_Smiles>
CC(C)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9547

> <Molecular_Formula>
C15H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.11503

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    1.6314  -29.8952    0.0000 C   0  0
    1.6236  -30.7163    0.0000 C   0  0
    2.3354  -31.1334    0.0000 C   0  0
    3.0525  -30.7256    0.0000 C   0  0
    3.0579  -29.9006    0.0000 C   0  0
    2.3461  -29.4834    0.0000 C   0  0
    3.7643  -31.1427    0.0000 O   0  0
   -2.6549  -29.8652    0.0000 C   0  0
   -2.6596  -30.6902    0.0000 C   0  0
   -1.9458  -31.1068    0.0000 C   0  0
   -1.2314  -30.6984    0.0000 C   0  0
   -1.2267  -29.8734    0.0000 C   0  0
   -1.9363  -29.4568    0.0000 C   0  0
   -3.3762  -31.0989    0.0000 O   0  0
   -0.5096  -29.4655    0.0000 C   0  0
    0.2022  -29.8827    0.0000 C   0  0
   -0.5042  -28.6406    0.0000 C   0  0
    0.9193  -29.4748    0.0000 C   0  0
    1.6292  -29.0542    0.0000 C   0  0
    0.2000  -29.0583    0.0000 C   0  0
  6  1  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  9 14  1  0
  4  7  1  0
 12 15  1  0
  1  2  2  0
 15 16  1  0
  2  3  1  0
 15 17  2  0
  3  4  2  0
 16 18  1  0
 18  1  1  0
  4  5  1  0
 18 19  1  0
  5  6  2  0
 18 20  1  0
M  END
> <Source_Id>
C13625

> <Synonyms>
4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene

> <Canonical_Smiles>
CC(C)(CC(=C)c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9548

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   24.7826  -29.5319    0.0000 C   0  0
   24.7779  -30.3568    0.0000 C   0  0
   25.4917  -30.7734    0.0000 C   0  0
   26.2061  -30.3650    0.0000 C   0  0
   26.2108  -29.5401    0.0000 C   0  0
   25.5012  -29.1235    0.0000 C   0  0
   24.0613  -30.7656    0.0000 O   0  0
   26.9279  -29.1322    0.0000 C   0  0
   27.6397  -29.5493    0.0000 C   0  0
   26.2083  -28.7167    0.0000 C   0  0
   27.6375  -28.7125    0.0000 C   0  0
   27.6319  -30.3705    0.0000 C   0  0
   28.3437  -30.7876    0.0000 C   0  0
   29.0609  -30.3797    0.0000 C   0  0
   29.0662  -29.5547    0.0000 C   0  0
   28.3544  -29.1376    0.0000 C   0  0
   29.7726  -30.7968    0.0000 O   0  0
   25.4880  -31.5984    0.0000 O   0  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  2  3  1  0
  3 18  1  0
M  END
> <Source_Id>
C13626

> <Synonyms>
5-Hydroxybisphenol A
 5-Hydroxybisphenol
 BPAcatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxybisphenol A

> <Canonical_Smiles>
CC(C)(c1ccc(O)cc1)c2ccc(O)c(O)c2

> <MMDid>
9549

> <Molecular_Formula>
C15H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.109945

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   37.4535  -29.6985    0.0000 C   0  0
   37.4487  -30.5235    0.0000 C   0  0
   38.1625  -30.9401    0.0000 C   0  0
   38.8769  -30.5317    0.0000 C   0  0
   38.8816  -29.7067    0.0000 C   0  0
   38.1720  -29.2901    0.0000 C   0  0
   36.7321  -30.9323    0.0000 O   0  0
   39.5988  -29.2989    0.0000 C   0  0
   40.3106  -29.7160    0.0000 C   0  0
   38.8792  -28.8833    0.0000 C   0  0
   40.3083  -28.8792    0.0000 C   0  0
   40.3028  -30.5371    0.0000 C   0  0
   41.0146  -30.9542    0.0000 C   0  0
   41.7317  -30.5464    0.0000 C   0  0
   41.7370  -29.7214    0.0000 C   0  0
   41.0253  -29.3043    0.0000 C   0  0
   42.4435  -30.9635    0.0000 O   0  0
   38.1588  -31.7651    0.0000 O   0  0
  8  9  1  0
  3  4  1  0
  8 10  1  0
  4  5  2  0
  8 11  1  0
  5  6  1  0
  6  1  2  0
  2  7  2  0
  1  2  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  2  3  1  0
  3 18  2  0
M  END
> <Source_Id>
C13628

> <Synonyms>
4,5-Bisphenol-o-quinone
 BPAquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Bisphenol-o-quinone

> <Canonical_Smiles>
CC(C)(C1=CC(=O)C(=O)C=C1)c2ccc(O)cc2

> <MMDid>
9550

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
    7.0701  -36.8773    0.0000 C   0  0
    4.9118  -37.2777    0.0000 C   0  0
    4.9071  -38.1068    0.0000 C   0  0
    5.6250  -38.5276    0.0000 C   0  0
    6.3436  -38.1150    0.0000 C   0  0
    6.3483  -37.2859    0.0000 C   0  0
    5.6345  -36.8693    0.0000 C   0  0
    4.1863  -38.5198    0.0000 O   0  0
    7.7820  -37.2941    0.0000 C   0  0
    8.5032  -36.8860    0.0000 C   0  0
    9.2151  -37.3043    0.0000 C   0  0
    9.9362  -36.8961    0.0000 C   0  0
    9.9411  -36.0670    0.0000 C   0  0
    9.2250  -35.6460    0.0000 C   0  0
    8.5039  -36.0583    0.0000 C   0  0
   10.6623  -35.6546    0.0000 O   0  0
    7.0625  -37.7042    0.0000 O   0  0
    8.4958  -37.7083    0.0000 C   0  0
  1  9  1  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  1  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  3  8  1  0
  9 17  1  0
  2  3  2  0
  9 18  1  0
M  END
> <Source_Id>
C13629

> <Synonyms>
1,2-Bis(4-hydroxyphenyl)-2-propanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Bis(4-hydroxyphenyl)-2-propanol

> <Canonical_Smiles>
CC(O)(Cc1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9551

> <Molecular_Formula>
C15H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.109945

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   12.7847  -10.7309    0.0000 C   0  0
   12.7847  -12.1305    0.0000 C   0  0
   13.9969  -12.8304    0.0000 C   0  0
   15.2090  -12.1305    0.0000 C   0  0
   15.2090  -10.7309    0.0000 C   0  0
   13.9969  -10.0310    0.0000 C   0  0
   16.4211  -12.8304    0.0000 O   0  0
   17.6333  -12.1305    0.0000 C   0  0
   17.6333  -10.7309    0.0000 C   0  0
   16.4211  -10.0310    0.0000 N   0  0
   18.8455  -12.8304    0.0000 C   0  0
   20.0577  -12.1305    0.0000 C   0  0
   20.0577  -10.7309    0.0000 C   0  0
   18.8455  -10.0310    0.0000 C   0  0
   21.2738  -12.8327    0.0000 O   0  0
   11.5726  -12.8304    0.0000 O   0  0
   10.3598  -12.1301    0.0000 C   0  0
    9.1467  -12.8306    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C13630

> <Synonyms>
7-Ethoxyresorufin
 7-Ethoxyphenoxazone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Ethoxyresorufin

> <Canonical_Smiles>
CCOc1ccc2N=C3C=CC(=O)C=C3Oc2c1

> <MMDid>
9552

> <Molecular_Formula>
C14H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.073894

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   17.4993  -36.6444    0.0000 C   0  0
   17.4946  -37.4693    0.0000 C   0  0
   18.2084  -37.8859    0.0000 C   0  0
   18.9227  -37.4775    0.0000 C   0  0
   18.9275  -36.6526    0.0000 C   0  0
   18.2178  -36.2360    0.0000 C   0  0
   16.7779  -37.8781    0.0000 O   0  0
   19.6446  -36.2447    0.0000 C   0  0
   20.3564  -36.6618    0.0000 C   0  0
   18.9250  -35.8292    0.0000 C   0  0
   20.3542  -35.8250    0.0000 C   0  0
   20.3486  -37.4830    0.0000 C   0  0
   21.0604  -37.9001    0.0000 C   0  0
   21.7775  -37.4922    0.0000 C   0  0
   21.7829  -36.6672    0.0000 C   0  0
   22.4893  -37.9093    0.0000 O   0  0
   21.0729  -36.2299    0.0000 C   0  0
   20.3455  -35.0000    0.0000 O   0  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 17  2  0
 17  9  1  0
  1  2  2  0
 14 16  1  0
  5  8  1  0
  2  3  1  0
 11 18  1  0
M  END
> <Source_Id>
C13631

> <Synonyms>
2,2-Bis(4-hydroxyphenyl)-1-propanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Bis(4-hydroxyphenyl)-1-propanol

> <Canonical_Smiles>
CC(CO)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9553

> <Molecular_Formula>
C15H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.109945

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    5.0242  -45.0357    0.0000 C   0  0
    2.8660  -45.4360    0.0000 C   0  0
    2.8612  -46.2652    0.0000 C   0  0
    3.5792  -46.6859    0.0000 C   0  0
    4.2977  -46.2734    0.0000 C   0  0
    4.3025  -45.4442    0.0000 C   0  0
    3.5887  -45.0276    0.0000 C   0  0
    2.1404  -46.6781    0.0000 O   0  0
    5.7362  -45.4525    0.0000 C   0  0
    6.4573  -45.0443    0.0000 C   0  0
    7.1692  -45.4626    0.0000 C   0  0
    7.8903  -45.0545    0.0000 C   0  0
    7.8953  -44.2253    0.0000 C   0  0
    7.1792  -43.8043    0.0000 C   0  0
    6.4581  -44.2167    0.0000 C   0  0
    8.6164  -43.8130    0.0000 O   0  0
    5.7312  -46.2816    0.0000 C   0  0
  2  3  2  0
  1  9  2  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  1  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  3  8  1  0
  9 17  1  0
M  END
> <Source_Id>
C13632

> <Synonyms>
4,4'-Dihydroxy-alpha-methylstilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dihydroxy-alpha-methylstilbene

> <Canonical_Smiles>
C\C(=C/c1ccc(O)cc1)\c2ccc(O)cc2

> <MMDid>
9554

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   13.8618  -44.6027    0.0000 C   0  0
   13.8571  -45.4152    0.0000 C   0  0
   14.5625  -45.8276    0.0000 C   0  0
   15.2644  -45.4234    0.0000 C   0  0
   15.2691  -44.6109    0.0000 C   0  0
   14.5720  -44.2026    0.0000 C   0  0
   13.1571  -45.8198    0.0000 O   0  0
   15.9779  -44.2114    0.0000 C   0  0
   16.6814  -44.6202    0.0000 C   0  0
   15.2667  -43.8000    0.0000 C   0  0
   16.5458  -43.5875    0.0000 C   0  0
   16.6736  -45.4288    0.0000 C   0  0
   17.3729  -45.8417    0.0000 C   0  0
   18.0817  -45.4381    0.0000 C   0  0
   18.0870  -44.6256    0.0000 C   0  0
   18.7768  -45.8510    0.0000 O   0  0
   17.3854  -44.1966    0.0000 C   0  0
   16.5042  -42.6292    0.0000 O   0  0
   17.5042  -43.6292    0.0000 O   0  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 17  2  0
 17  9  1  0
  1  2  2  0
 14 16  1  0
  5  8  1  0
  2  3  1  0
 11 18  2  0
  8  9  1  0
 11 19  1  0
M  END
> <Source_Id>
C13633

> <Synonyms>
2,2-Bis(4-hydroxyphenyl)-propanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Bis(4-hydroxyphenyl)-propanoic acid

> <Canonical_Smiles>
CC(C(=O)O)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9555

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   24.7117  -44.0523    0.0000 C   0  0
   22.5535  -44.4527    0.0000 C   0  0
   22.5487  -45.2818    0.0000 C   0  0
   23.2667  -45.7026    0.0000 C   0  0
   23.9852  -45.2900    0.0000 C   0  0
   23.9900  -44.4609    0.0000 C   0  0
   23.2762  -44.0443    0.0000 C   0  0
   21.8279  -45.6948    0.0000 O   0  0
   25.4237  -44.4691    0.0000 C   0  0
   26.1448  -44.0610    0.0000 C   0  0
   26.8567  -44.4793    0.0000 C   0  0
   27.5778  -44.0711    0.0000 C   0  0
   27.5828  -43.2420    0.0000 C   0  0
   26.8667  -42.8210    0.0000 C   0  0
   26.1456  -43.2333    0.0000 C   0  0
   28.3039  -42.8296    0.0000 O   0  0
   24.7042  -44.8792    0.0000 O   0  0
   26.1375  -44.8833    0.0000 C   0  0
   26.1333  -45.7125    0.0000 O   0  0
  3  4  1  0
  9 10  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  1  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  3  8  1  0
  9 17  1  0
  2  3  2  0
  9 18  1  0
  1  9  1  0
 18 19  1  0
M  END
> <Source_Id>
C13634

> <Synonyms>
2,3-Bis(4-hydroxyphenyl)-1,2-propanediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Bis(4-hydroxyphenyl)-1,2-propanediol

> <Canonical_Smiles>
OCC(O)(Cc1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9556

> <Molecular_Formula>
C15H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.10486

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   27.9125  -52.9292    0.0000 C   0  0
   27.9125  -53.7583    0.0000 C   0  0
   28.6329  -54.1750    0.0000 C   0  0
   29.3449  -53.7583    0.0000 C   0  0
   29.3449  -52.9292    0.0000 C   0  0
   28.6329  -52.5167    0.0000 C   0  0
   27.1941  -54.1754    0.0000 O   0  0
   30.0638  -52.5172    0.0000 C   0  0
   30.7821  -52.9302    0.0000 O   0  0
   30.0644  -51.6880    0.0000 C   0  0
   30.7834  -51.2719    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  2  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
 10 11  1  0
M  END
> <Source_Id>
C13635

> <Synonyms>
4-Hydroxyphenacyl alcohol
 2,4'-Dihydroxyacetophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxyphenacyl alcohol

> <Canonical_Smiles>
OCC(=O)c1ccc(O)cc1

> <MMDid>
9557

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
    7.3417  -61.3417    0.0000 C   0  0
    7.3417  -62.1708    0.0000 C   0  0
    8.0620  -62.5833    0.0000 C   0  0
    8.7740  -62.1708    0.0000 C   0  0
    8.7740  -61.3417    0.0000 C   0  0
    8.0620  -60.9250    0.0000 C   0  0
    6.6232  -62.5837    0.0000 O   0  0
    9.4930  -60.9255    0.0000 O   0  0
   10.2075  -61.3379    0.0000 C   0  0
   10.2077  -62.1629    0.0000 O   0  0
   10.9219  -60.9253    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  2  0
  4  5  1  0
  9 11  1  0
M  END
> <Source_Id>
C13636
C13636

> <Synonyms>
4-Hydroxyphenyl acetate
4-Hydroxyphenyl acetate

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenyl acetate

> <Canonical_Smiles>
CC(=O)Oc1ccc(O)cc1

> <MMDid>
9558

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   14.9417  -65.3000    0.0000 C   0  0
   14.9417  -66.1292    0.0000 C   0  0
   15.6620  -66.5458    0.0000 C   0  0
   16.3740  -66.1292    0.0000 C   0  0
   16.3740  -65.3000    0.0000 C   0  0
   15.6620  -64.8875    0.0000 C   0  0
   14.2232  -66.5462    0.0000 O   0  0
   17.0930  -64.8880    0.0000 C   0  0
   17.8061  -65.3029    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
M  END
> <Source_Id>
C13637

> <Synonyms>
4-Ethylphenol
 p-Ethylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Ethylphenol

> <Canonical_Smiles>
CCc1ccc(O)cc1

> <MMDid>
9559

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   14.7500  -57.7958    0.0000 C   0  0
   14.7500  -58.6250    0.0000 C   0  0
   15.4704  -59.0417    0.0000 C   0  0
   16.1824  -58.6250    0.0000 C   0  0
   16.1824  -57.7958    0.0000 C   0  0
   15.4704  -57.3833    0.0000 C   0  0
   14.0316  -59.0420    0.0000 O   0  0
   16.9013  -57.3839    0.0000 C   0  0
   17.6144  -57.7987    0.0000 C   0  0
   16.9040  -56.5589    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
M  END
> <Source_Id>
C13638

> <Synonyms>
1-(4'-Hydroxyphenyl)ethanol
 4-Hydroxy-alpha-methyl-benzenemethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4'-Hydroxyphenyl)ethanol

> <Canonical_Smiles>
CC(O)c1ccc(O)cc1

> <MMDid>
9560

> <Molecular_Formula>
C8H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.06808

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   14.2909  -11.2839    0.0000 Br  0  0
M  END
> <Source_Id>
C13645
C13645

> <Synonyms>
Hydrobromic acid
 HBr
Hydrobromic acid

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydrobromic acid

> <Canonical_Smiles>
Br

> <MMDid>
9561

> <Molecular_Formula>
BrH

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
79.9261626

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   32.6652  -14.6214    0.0000 C   0  0
   31.4519  -13.9177    0.0000 C   0  0
   30.2357  -14.6167    0.0000 C   0  0
   30.2331  -16.0193    0.0000 C   0  0
   31.4464  -16.7229    0.0000 C   0  0
   32.6624  -16.0239    0.0000 C   0  0
   35.0892  -14.6298    0.0000 C   0  0
   36.2939  -13.9289    0.0000 N   0  0
   33.8786  -13.9289    0.0000 N   0  0
   35.0892  -16.0257    0.0000 N   0  0
   37.4986  -14.6298    0.0000 C   0  0
   38.7092  -13.9289    0.0000 N   0  0
   37.4986  -16.0257    0.0000 N   0  0
   29.0140  -13.9123    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  9  1  1  0
  3 14  1  0
M  END
> <Source_Id>
C13646

> <Synonyms>
m-Chlorophenylbiguanide
 mCPBG

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Chlorophenylbiguanide

> <Canonical_Smiles>
NC(=N)NC(=N)Nc1cccc(Cl)c1

> <MMDid>
9562

> <Molecular_Formula>
C8H10ClN5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.06247271

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   23.7750  -16.4013    0.0000 C   0  0
   23.7750  -17.8010    0.0000 C   0  0
   24.9872  -18.5009    0.0000 C   0  0
   26.1994  -17.8010    0.0000 C   0  0
   26.1994  -16.4013    0.0000 C   0  0
   24.9872  -15.7015    0.0000 C   0  0
   27.4116  -18.5009    0.0000 C   0  0
   28.6238  -17.8010    0.0000 C   0  0
   28.6238  -16.4013    0.0000 N   0  0
   27.4116  -15.7015    0.0000 C   0  0
   29.8386  -15.7000    0.0000 C   0  0
   31.0529  -16.4009    0.0000 N   0  0
   29.8386  -14.3017    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source_Id>
C13650
HMDB06543
DB04840

> <Synonyms>
Debrisoquin
 Debrisoquine
Debrisoquine
Debrisoquin

> <Source>
KEGG_Compound
HMDB
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Debrisoquin

> <Canonical_Smiles>
NC(=N)N1CCc2ccccc2C1

> <MMDid>
9563

> <Molecular_Formula>
C10H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.110947

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   27.6325  -14.8702    0.0000 C   0  0  2  0  0  0
   27.6325  -16.2751    0.0000 C   0  0
   29.0373  -16.2751    0.0000 N   0  0
   29.0373  -14.8702    0.0000 C   0  0  2  0  0  0
   30.3718  -16.6964    0.0000 C   0  0  2  0  0  0
   31.2145  -15.5725    0.0000 C   0  0
   30.3718  -14.4487    0.0000 S   0  0
   32.1980  -16.5559    0.0000 C   0  0
   32.1980  -14.5892    0.0000 C   0  0
   30.8634  -18.0309    0.0000 C   0  0
   32.2681  -18.0309    0.0000 O   0  5
   30.0205  -19.1546    0.0000 O   0  0
   26.4384  -14.1678    0.0000 N   0  0
   25.2444  -14.8702    0.0000 C   0  0
   26.4384  -16.9774    0.0000 O   0  0
   25.2444  -16.2751    0.0000 O   0  0
   24.0249  -14.1727    0.0000 C   0  0  1  0  0  0
   22.8326  -14.8679    0.0000 C   0  0
   24.0249  -12.7715    0.0000 N   0  0
   21.6190  -14.1673    0.0000 C   0  0
   20.4057  -14.8679    0.0000 C   0  0
   20.4057  -16.2692    0.0000 C   0  0
   21.6190  -16.9698    0.0000 C   0  0
   22.8326  -16.2692    0.0000 C   0  0
   33.8100  -18.0600    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
M  CHG  2  11  -1  25   1
M  END
> <Source_Id>
C13652

> <Synonyms>
Ampicillin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ampicillin sodium

> <Canonical_Smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
9564

> <Molecular_Formula>
C16H18N3NaO4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.091573

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   24.7105  -17.5892    0.0000 C   0  0  1  0  0  0
   24.6930  -18.9892    0.0000 C   0  0  2  0  0  0
   23.5097  -16.8802    0.0000 C   0  0
   25.9350  -16.9096    0.0000 C   0  0  1  0  0  0
   23.4805  -19.6748    0.0000 C   0  0
   25.8941  -19.7040    0.0000 C   0  0
   24.6754  -20.3837    0.0000 O   0  0
   22.2911  -17.5658    0.0000 C   0  0  1  0  0  0
   27.1301  -17.6244    0.0000 C   0  0
   25.9525  -15.5094    0.0000 N   0  0
   22.2794  -18.9658    0.0000 C   0  0
   23.4745  -21.0807    0.0000 O   0  0
   27.1826  -19.0244    0.0000 C   0  0
   25.8707  -21.1041    0.0000 O   0  0
   21.0784  -16.8627    0.0000 C   0  0  2  0  0  0
   28.3546  -16.9448    0.0000 O   0  0
   27.1769  -14.8241    0.0000 C   0  0
   24.7515  -14.7888    0.0000 C   0  0
   21.0667  -19.6631    0.0000 C   0  0
   28.3135  -19.7393    0.0000 C   0  0
   19.8657  -17.5598    0.0000 C   0  0
   21.0842  -15.4626    0.0000 C   0  0
   19.8597  -18.9600    0.0000 C   0  0
   21.0667  -21.0691    0.0000 O   0  0
   29.5379  -19.0597    0.0000 N   0  0
   28.2960  -21.1452    0.0000 O   0  0
   18.6531  -16.8568    0.0000 C   0  0
   18.6531  -19.6631    0.0000 C   0  0
   17.4345  -17.5598    0.0000 C   0  0
   17.4345  -18.9600    0.0000 C   0  0
   19.8656  -16.1625    0.0000 O   0  0
   18.6531  -21.0630    0.0000 O   0  0
   32.4086  -17.3593    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  8  3  1  1
  4  9  1  0
  4 10  1  6
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 15 21  1  0
 15 22  1  6
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 23 28  2  0
 27 29  1  0
 28 30  1  0
  8 11  1  0
  9 13  2  0
 21 23  1  0
 29 30  2  0
 15 31  1  1
 28 32  1  0
M  END
> <Source_Id>
C13655

> <Synonyms>
Tetracycline hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetracycline hydrochloride

> <Canonical_Smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
9565

> <Molecular_Formula>
C22H25ClN2O8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.12994571

$$$$

  SciTegic01210910582D

 75 78  0  0  0  0            999 V2000
   18.2448  -21.3726    0.0000 N   0  0
   18.6635  -22.6287    0.0000 C   0  0
   18.2448  -19.4865    0.0000 C   0  0
   16.9189  -21.3724    0.0000 C   0  0
   19.7801  -23.3266    0.0000 C   0  0
   17.6167  -23.4662    0.0000 C   0  0
   19.3614  -18.7887    0.0000 C   0  0
   17.0585  -18.7887    0.0000 O   0  0
   16.5002  -22.6985    0.0000 C   0  0
   20.8966  -22.6287    0.0000 N   0  0
   19.7801  -24.5827    0.0000 O   0  0
   19.3614  -17.4627    0.0000 N   0  0
   20.4779  -19.4865    0.0000 C   0  0
   22.0830  -23.3266    0.0000 C   0  0
   20.4779  -16.8347    0.0000 C   0  0
   21.6643  -18.7887    0.0000 S   0  0
   22.0830  -24.9327    0.0000 C   0  0
   23.1995  -22.6287    0.0000 C   0  0
   20.4779  -15.5088    0.0000 C   0  0
   21.6643  -17.4627    0.0000 O   0  0
   22.7808  -19.4865    0.0000 S   0  0
   23.1995  -25.6306    0.0000 N   0  0
   20.8966  -25.6306    0.0000 O   0  0
   24.3161  -23.3266    0.0000 C   0  0
   19.3614  -14.8109    0.0000 N   0  0
   21.6643  -14.8109    0.0000 C   0  0
   23.8974  -18.7887    0.0000 C   0  0
   24.3161  -24.9327    0.0000 C   0  0
   25.5024  -22.6287    0.0000 C   0  0
   19.3614  -13.0648    0.0000 C   0  0
   22.7808  -15.5088    0.0000 C   0  0
   25.0837  -19.4865    0.0000 C   0  0
   26.6190  -23.3266    0.0000 N   0  0
   21.3851  -11.9472    0.0000 C   0  0
   18.2448  -12.3670    0.0000 O   0  0
   23.8974  -14.8109    0.0000 N   0  0
   22.7808  -16.8347    0.0000 O   0  0
   26.2003  -18.7887    0.0000 C   0  0
   25.0837  -20.7426    0.0000 N   0  0
   23.1995  -13.0648    0.0000 N   0  0
   21.3851  -10.2723    0.0000 C   0  0
   27.3168  -19.4865    0.0000 N   0  0
   26.2003  -17.4627    0.0000 O   0  0
   25.0837  -11.9472    0.0000 C   0  0
   20.2686   -9.5745    0.0000 C   0  0
   28.5031  -18.7887    0.0000 C   0  0
   27.3866  -13.0648    0.0000 C   0  0
   25.0837  -10.6213    0.0000 O   0  0
   19.0822  -10.2026    0.0000 C   0  0
   29.6197  -19.4865    0.0000 C   0  0
   28.5031  -17.4627    0.0000 C   0  0
   28.6427  -12.0170    0.0000 C   0  0
   27.3866  -16.4147    0.0000 N   0  0
   17.9657   -9.5745    0.0000 N   0  0
   19.0822  -11.5285    0.0000 O   0  0
   30.7363  -18.7887    0.0000 C   0  0
   29.6197  -16.8347    0.0000 O   0  0
   29.8291  -12.6450    0.0000 C   0  0
   31.8528  -19.4167    0.0000 C   0  0
   30.7363  -17.4627    0.0000 C   0  0
   29.8291  -13.9709    0.0000 C   0  0
   30.9456  -11.9472    0.0000 C   0  0
   33.0391  -18.7887    0.0000 C   0  0
   31.8528  -16.8347    0.0000 C   0  0
   30.9456  -14.5990    0.0000 C   0  0
   32.0622  -12.6450    0.0000 C   0  0
   33.0391  -17.4627    0.0000 C   0  0
   32.0622  -13.9709    0.0000 C   0  0
   34.1557  -16.8347    0.0000 O   0  0
   27.8053  -22.5590    0.0000 C   0  0
   29.0614  -23.3266    0.0000 N   0  0
   27.8053  -21.2331    0.0000 N   0  0
   25.5722  -25.7003    0.0000 C   0  0
   26.7585  -25.0025    0.0000 N   0  0
   25.5722  -27.0960    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 29 33  1  0
 30 34  1  0
 30 35  2  0
 31 36  1  0
 31 37  2  0
 32 38  1  0
 32 39  1  0
 34 40  1  0
 34 41  1  0
 38 42  1  0
 38 43  2  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 44 47  1  0
 44 48  2  0
 45 49  1  0
 46 50  1  0
 46 51  1  0
 47 52  1  0
 47 53  1  0
 49 54  1  0
 49 55  2  0
 50 56  1  0
 51 57  2  0
 52 58  1  0
 56 59  2  0
 56 60  1  0
 58 61  2  0
 58 62  1  0
 59 63  1  0
 60 64  2  0
 61 65  1  0
 62 66  2  0
 63 67  2  0
 65 68  2  0
 67 69  1  0
  6  9  1  0
 51 53  1  0
 64 67  1  0
 66 68  1  0
 33 70  1  0
 70 71  1  0
 70 72  2  0
 28 73  1  0
 73 74  1  0
 73 75  2  0
M  END
> <Source_Id>
C13662

> <Synonyms>
Arg-vasopressin
 Argipressin
 8-L-Arginine vasopressin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arg-vasopressin

> <Canonical_Smiles>
NC1CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(O)cc3)NC1=O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N

> <MMDid>
9566

> <Molecular_Formula>
C46H65N15O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
15

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.437857

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   14.6514   -8.4857    0.0000 C   0  0
   14.6514   -7.0757    0.0000 C   0  0
   15.9968   -8.9127    0.0000 C   0  0
   13.4345   -9.1878    0.0000 C   0  0
   15.9910   -6.6547    0.0000 N   0  0
   13.4345   -6.3678    0.0000 C   0  0
   16.8101   -7.7777    0.0000 C   0  0
   16.4356  -10.2411    0.0000 C   0  0
   12.2294   -8.4857    0.0000 C   0  0
   12.2294   -7.0817    0.0000 C   0  0
   15.5055  -11.2882    0.0000 C   0  0
   11.0183   -9.1878    0.0000 O   0  0
   15.9501  -12.6160    0.0000 N   0  3
   16.3023  -13.9586    0.0000 C   0  0
   17.2803  -12.2193    0.0000 C   0  0
   14.5955  -12.9689    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
  5  7  1  0
  9 10  1  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  1  3  1  0
 13 16  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
C13664

> <Synonyms>
N,N,N-Trimethylserotonin
 5-HTQ

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N,N-Trimethylserotonin

> <Canonical_Smiles>
C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12

> <MMDid>
9567

> <Molecular_Formula>
C13H19N2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
219.150287

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   14.1810   -9.1073    0.0000 C   0  0
   14.1810   -7.6988    0.0000 C   0  0
   15.5251   -9.5340    0.0000 C   0  0
   12.9652   -9.8088    0.0000 C   0  0
   15.5193   -7.2780    0.0000 N   0  0
   12.9652   -6.9913    0.0000 C   0  0
   16.3375   -8.4001    0.0000 C   0  0
   15.9634  -10.8609    0.0000 C   0  0
   11.7613   -9.1073    0.0000 C   0  0
   11.7613   -7.7046    0.0000 C   0  0
   15.0342  -11.9069    0.0000 C   0  0
   10.5515   -9.8088    0.0000 O   0  0
   15.4785  -13.2334    0.0000 N   0  0
   17.7324   -8.3941    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
  5  7  1  0
  9 10  1  0
  7 14  1  0
M  END
> <Source_Id>
C13665

> <Synonyms>
2-Methyl-5-hydroxytryptamine
 2-Me 5-HT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methyl-5-hydroxytryptamine

> <Canonical_Smiles>
Cc1[nH]c2ccc(O)cc2c1CCN

> <MMDid>
9568

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   31.1500  -19.0400    0.0000 O   0  0
   30.0300  -18.4100    0.0000 C   0  0  1  0  0  0
   29.0500  -16.9400    0.0000 C   0  0
   29.0500  -17.9200    0.0000 C   0  0
   27.5800  -16.9400    0.0000 C   0  0  2  0  0  0
   27.5100  -17.9200    0.0000 C   0  0  1  0  0  0
   26.7400  -15.9600    0.0000 N   0  0
   26.6000  -17.5000    0.0000 C   0  0
   26.0400  -18.5500    0.0000 C   0  0
   26.7400  -14.6300    0.0000 C   0  0
   32.5500  -19.0400    0.0000 C   0  0
   33.2500  -17.7800    0.0000 C   0  0
   33.2500  -20.3000    0.0000 O   0  0
   34.6500  -17.7800    0.0000 C   0  0
   34.9300  -16.3800    0.0000 C   0  0
   33.7400  -15.6800    0.0000 N   0  0
   32.6900  -16.5900    0.0000 C   0  0
   35.7000  -18.6900    0.0000 C   0  0
   37.0300  -18.2700    0.0000 C   0  0
   37.3100  -16.9400    0.0000 C   0  0
   36.3300  -15.9600    0.0000 C   0  0
  2  4  1  0
  5  3  1  1
  6  4  1  6
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6  7  1  0
  8  9  1  0
  2  1  1  6
  2  3  1  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  2  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 21  2  0
M  END
> <Source_Id>
C13666
D02130

> <Synonyms>
Tropisetron
Tropisetron (INN)
 Navoban (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tropisetron

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c3c[nH]c4ccccc34

> <MMDid>
9569

> <Molecular_Formula>
C17H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.152478

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   10.3072   -9.7418    0.0000 C   0  0
   10.3002  -11.1437    0.0000 C   0  0
   11.5108  -11.8508    0.0000 N   0  0
   11.5249   -9.0469    0.0000 N   0  0
   12.7354   -9.7540    0.0000 C   0  0
   12.7210  -11.1501    0.0000 C   0  0
   13.9229  -11.8608    0.0000 C   0  0
   15.1859  -11.1751    0.0000 C   0  0
    9.0967   -9.0347    0.0000 O   0  0
    9.0825  -11.8385    0.0000 O   0  0
   16.3470  -11.8870    0.0000 N   0  3
   16.3344  -13.2889    0.0000 O   0  5
   17.5674  -11.1970    0.0000 O   0  0
   13.9428   -9.0697    0.0000 C   0  0
   15.1501   -9.7812    0.0000 C   0  0
   16.3699   -9.0913    0.0000 C   0  0
   16.3823   -7.6900    0.0000 C   0  0
   15.1750   -6.9787    0.0000 C   0  0
   13.9554   -7.6685    0.0000 C   0  0
   17.7699   -9.0904    0.0000 S   0  0
   19.1719   -9.0904    0.0000 N   0  0
   17.7628   -7.6885    0.0000 O   0  0
   17.7628  -10.4923    0.0000 O   0  0
  8 11  1  0
  1  2  1  0
 11 12  1  0
  2  3  1  0
 11 13  2  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 15  1  0
 14  5  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
  5  4  1  0
 16 20  1  0
  1  9  2  0
 20 21  1  0
  4  1  1  0
 20 22  2  0
  2 10  2  0
 20 23  2  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C13667

> <Synonyms>
2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline
 NBQX

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline

> <Canonical_Smiles>
NS(=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c12)[N+](=O)[O-]

> <MMDid>
9570

> <Molecular_Formula>
C12H8N4O6S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.016457

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   11.1412   -9.0604    0.0000 C   0  0
   11.1340  -10.4633    0.0000 C   0  0
   12.3455  -11.1709    0.0000 N   0  0
   12.3596   -8.3651    0.0000 N   0  0
   13.5710   -9.0728    0.0000 C   0  0
   13.5567  -10.4699    0.0000 C   0  0
   14.7595  -11.1809    0.0000 C   0  0
   16.0232  -10.4948    0.0000 C   0  0
   14.7882   -8.3866    0.0000 C   0  0
   15.9874   -9.0998    0.0000 C   0  0
   17.2048   -8.4179    0.0000 C   0  0
    9.9297   -8.3528    0.0000 O   0  0
    9.9156  -11.1586    0.0000 O   0  0
   17.1853  -11.2071    0.0000 N   0  3
   17.1725  -12.6100    0.0000 O   0  5
   18.4064  -10.5167    0.0000 O   0  0
   18.4108   -7.7071    0.0000 N   0  0
  8 10  1  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  9 10  2  0
 10 11  1  0
  1  2  1  0
  1 12  2  0
  2  3  1  0
  2 13  2  0
  3  6  1  0
  8 14  1  0
  5  6  2  0
 14 15  1  0
  6  7  1  0
 14 16  2  0
  7  8  2  0
 11 17  3  0
M  CHG  2  14   1  15  -1
M  END
> <Source_Id>
C13668

> <Synonyms>
6-Cyano-7-nitroquinoxaline-2,3-dione
 CNQX

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Cyano-7-nitroquinoxaline-2,3-dione

> <Canonical_Smiles>
[O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1C#N

> <MMDid>
9571

> <Molecular_Formula>
C9H4N4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.023256

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   25.4557  -20.6379    0.0000 C   0  0
   25.4625  -17.4853    0.0000 C   0  0
   24.0884  -20.3308    0.0000 C   0  0  2  0  0  0
   24.0918  -17.7978    0.0000 N   0  0
   23.4852  -19.0654    0.0000 N   0  0
   22.0864  -19.0644    0.0000 C   0  0
   21.3879  -17.8528    0.0000 C   0  0
   21.3862  -20.2753    0.0000 O   0  0
   25.7748  -16.1218    0.0000 C   0  0
   26.5600  -18.3617    0.0000 C   0  0
   26.5561  -19.7611    0.0000 C   0  0
   27.7660  -20.4643    0.0000 C   0  0
   27.7740  -17.6655    0.0000 C   0  0
   29.0538  -18.3687    0.0000 C   0  0
   29.0263  -19.7698    0.0000 C   0  0
   30.3109  -20.2068    0.0000 O   0  0
   31.1377  -19.0756    0.0000 C   0  0
   30.3176  -17.9398    0.0000 O   0  0
   23.2160  -21.4242    0.0000 C   0  0
   27.1071  -15.7189    0.0000 C   0  0
   27.4195  -14.3554    0.0000 C   0  0
   26.3947  -13.4032    0.0000 C   0  0
   25.0579  -13.8145    0.0000 C   0  0
   24.7456  -15.1781    0.0000 C   0  0
   26.7070  -12.0399    0.0000 N   0  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
  5  6  1  0
  1  3  1  0
  6  7  1  0
  6  8  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  4  2  0
  3 19  1  1
  2  9  1  0
 10  2  1  0
  3  5  1  0
  4  5  1  0
 11  1  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  9  1  0
 10 11  2  0
 22 25  1  0
M  END
> <Source_Id>
C13670
DB04982

> <Synonyms>
Talampanel
Talampanel

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Talampanel

> <Canonical_Smiles>
C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(=O)C)c4ccc(N)cc4

> <MMDid>
9572

> <Molecular_Formula>
C19H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.142642

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   13.5548  -10.4749    0.0000 N   0  0
   12.3436   -9.7636    0.0000 C   0  0
   13.5484  -11.8656    0.0000 C   0  0
   14.7724   -9.7636    0.0000 C   0  0
   12.3436   -8.3537    0.0000 N   0  0
   11.1326  -10.4557    0.0000 O   0  0
   14.7211  -12.6602    0.0000 C   0  0  1  0  0  0
   14.7724   -8.3537    0.0000 C   0  0
   13.5548   -7.6554    0.0000 C   0  0
   16.0540  -12.1986    0.0000 C   0  0
   14.7021  -14.0314    0.0000 N   0  0
   13.5484   -6.2648    0.0000 O   0  0
   17.1883  -13.0125    0.0000 O   0  0
   16.0540  -10.8082    0.0000 O   0  0
   15.9819   -7.6435    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  1  1
  9 12  2  0
 10 13  1  0
 10 14  2  0
  8  9  1  0
  8 15  1  0
M  END
> <Source_Id>
C13671

> <Synonyms>
(S)-F-Willardiine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-F-Willardiine

> <Canonical_Smiles>
N[C@@H](CN1C=C(F)C(=O)NC1O)C(=O)O

> <MMDid>
9573

> <Molecular_Formula>
C7H10FN3O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.0655352

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   15.4472  -10.0133    0.0000 C   0  0
   16.5819   -9.1810    0.0000 C   0  0
   15.8836  -11.3403    0.0000 C   0  0
   14.2364   -9.3035    0.0000 C   0  0
   17.7225  -10.0133    0.0000 N   0  0
   16.5703   -7.7846    0.0000 O   0  0
   17.2803  -11.3403    0.0000 O   0  0
   13.0262  -10.0074    0.0000 C   0  0  1  0  0  0
   11.8156   -9.3091    0.0000 C   0  0
   13.0202  -11.4045    0.0000 N   0  0
   10.6052  -10.0133    0.0000 O   0  0
   11.8098   -7.9126    0.0000 O   0  0
   15.0647  -12.4720    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  6
  9 11  1  0
  9 12  2  0
  5  7  1  0
  3 13  1  0
M  END
> <Source_Id>
C13672

> <Synonyms>
(S)-AMPA
 (S)-2-Amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-AMPA

> <Canonical_Smiles>
Cc1onc(O)c1C[C@H](N)C(=O)O

> <MMDid>
9574

> <Molecular_Formula>
C7H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.064058

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   15.4239  -10.3773    0.0000 C   0  0
   16.5590   -9.5448    0.0000 C   0  0
   15.8605  -11.7049    0.0000 C   0  0
   14.2127   -9.6674    0.0000 C   0  0
   17.6999  -10.3773    0.0000 N   0  0
   16.5472   -8.1480    0.0000 C   0  0
   17.2575  -11.7049    0.0000 O   0  0
   13.0020  -10.3715    0.0000 C   0  0  1  0  0  0
   11.7908   -9.6730    0.0000 C   0  0
   12.9959  -11.7689    0.0000 N   0  0
   10.5802  -10.3773    0.0000 O   0  0
   11.7852   -8.2758    0.0000 O   0  0
   15.0411  -12.8369    0.0000 C   0  0
   17.7512   -7.4394    0.0000 O   0  0
   15.3317   -7.4596    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  6
  9 11  1  0
  9 12  2  0
  5  7  1  0
  3 13  1  0
  1  2  1  0
  6 14  2  0
  1  3  2  0
  6 15  1  0
M  END
> <Source_Id>
C13673

> <Synonyms>
(S)-ACPA
 (S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-ACPA

> <Canonical_Smiles>
Cc1onc(C(=O)O)c1C[C@H](N)C(=O)O

> <MMDid>
9575

> <Molecular_Formula>
C8H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.058973

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   11.2879   -9.8020    0.0000 C   0  0
   10.1165  -10.4970    0.0000 C   0  0
   12.4776  -10.4719    0.0000 C   0  0
    8.9267   -9.8271    0.0000 C   0  0
   14.2063   -9.8832    0.0000 N   0  0
    7.0290  -10.5473    0.0000 N   0  0
   15.3962  -10.5535    0.0000 C   0  0
    5.8454   -9.8771    0.0000 C   0  0
   16.5675   -9.8582    0.0000 C   0  0
    4.6742  -10.5724    0.0000 C   0  0
   17.7512  -10.5221    0.0000 C   0  0
    3.4842   -9.9083    0.0000 C   0  0
   18.9286   -9.8271    0.0000 N   0  0
    2.3132  -10.5973    0.0000 N   0  0
   20.1064  -10.4983    0.0000 C   0  0
   21.2794   -9.8171    0.0000 C   0  0
   22.4601  -10.4906    0.0000 C   0  0
   22.4671  -11.8500    0.0000 C   0  0
   23.6478  -12.5236    0.0000 C   0  0
   24.8139  -11.8379    0.0000 C   0  0
   20.1118  -11.8539    0.0000 O   0  0
   23.6338   -9.8049    0.0000 C   0  0
   24.8116  -10.4776    0.0000 C   0  0
   25.9830   -9.7939    0.0000 C   0  0
   25.9764   -8.4377    0.0000 C   0  0
   24.7987   -7.7651    0.0000 C   0  0
   23.6275   -8.4488    0.0000 C   0  0
 12 14  1  0
 13 15  1  0
  1  2  1  0
 15 16  1  0
  1  3  1  0
 16 17  1  0
  2  4  1  0
  3  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 22 17  1  0
  4  6  1  0
 23 20  1  0
  5  7  1  0
 15 21  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
M  END
> <Source_Id>
C13674

> <Synonyms>
1-Naphthylacetylspermine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Naphthylacetylspermine

> <Canonical_Smiles>
NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12

> <MMDid>
9576

> <Molecular_Formula>
C22H34N4O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.273261

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
    9.2846  -10.1257    0.0000 C   0  0
    9.2846  -11.5275    0.0000 C   0  0
   10.5016  -12.2284    0.0000 N   0  0
   10.5016   -9.4248    0.0000 N   0  0
   11.7114  -10.1257    0.0000 C   0  0
   11.7055  -11.5275    0.0000 C   0  0
   12.9165  -12.2335    0.0000 C   0  0
   14.1335  -11.5379    0.0000 C   0  0
   14.1396  -10.1360    0.0000 C   0  0
   12.9286   -9.4300    0.0000 C   0  0
   15.3452   -9.4389    0.0000 C   0  0
   16.5559  -10.1398    0.0000 N   0  0
   16.5542  -11.5387    0.0000 C   0  0
   17.7648  -12.2396    0.0000 C   0  0
   18.9772  -11.5416    0.0000 C   0  0
   18.9789  -10.1427    0.0000 C   0  0
   17.7682   -9.4417    0.0000 C   0  0
   15.3380   -8.0370    0.0000 O   0  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  6  7  1  0
 11 18  2  0
M  END
> <Source_Id>
C13675

> <Synonyms>
CX-516

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CX-516

> <Canonical_Smiles>
O=C(N1CCCCC1)c2ccc3nccnc3c2

> <MMDid>
9577

> <Molecular_Formula>
C14H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.121512

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
    6.2814  -11.1859    0.0000 C   0  0
    6.2814  -12.5879    0.0000 C   0  0
    7.4984  -13.2888    0.0000 C   0  0
    8.7083  -12.5879    0.0000 C   0  0
    8.7083  -11.1859    0.0000 C   0  0
    7.4984  -10.4850    0.0000 C   0  0
    9.9136  -10.4850    0.0000 C   0  0
   11.1244  -11.1859    0.0000 N   0  0
   12.3351  -10.4850    0.0000 C   0  0
   13.5475  -11.1831    0.0000 C   0  0
   14.7583  -10.4821    0.0000 C   0  0
   14.7566   -9.0831    0.0000 C   0  0
   13.5441   -8.3850    0.0000 C   0  0
   12.3334   -9.0860    0.0000 C   0  0
   15.9673   -8.3821    0.0000 C   0  0
   17.1781   -9.0759    0.0000 C   0  0
   18.3888   -8.3750    0.0000 N   0  0
   19.5995   -9.0690    0.0000 S   0  0
   20.8103   -8.3680    0.0000 C   0  0
    9.9065   -9.0831    0.0000 O   0  0
   15.9643   -6.9802    0.0000 C   0  0
   18.6012  -10.0602    0.0000 O   0  0
   20.5907  -10.0602    0.0000 O   0  0
   22.0253   -9.0674    0.0000 C   0  0
   20.8086   -6.9661    0.0000 C   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
 12 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  3  4  2  0
  7 20  2  0
  4  5  1  0
 15 21  1  0
  5  6  2  0
 18 22  2  0
  6  1  1  0
 18 23  2  0
 19 24  1  0
  9 10  2  0
 19 25  1  0
M  END
> <Source_Id>
C13676

> <Synonyms>
LY395153

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
LY395153

> <Canonical_Smiles>
CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1

> <MMDid>
9578

> <Molecular_Formula>
C19H24N2O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.150764

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   14.9678  -10.1298    0.0000 C   0  0
   16.3717  -10.1344    0.0000 C   0  0
   12.1730  -10.1209    0.0000 C   0  0
   12.8678  -11.3334    0.0000 C   0  0
   14.2652  -11.3378    0.0000 C   0  0
   14.2730   -8.9173    0.0000 C   0  0
   12.8756   -8.9129    0.0000 C   0  0
   10.7747  -10.1274    0.0000 N   0  0
    9.9528   -8.9964    0.0000 C   0  0
    8.6228   -9.4307    0.0000 C   0  0
    8.6274  -10.8302    0.0000 C   0  0
    9.9601  -11.2561    0.0000 C   0  0
   10.3857   -7.6610    0.0000 O   0  0
   10.3993  -12.5895    0.0000 O   0  0
   17.0775   -8.9207    0.0000 N   0  3
   15.8528   -8.2137    0.0000 C   0  0
   18.2849   -9.6176    0.0000 C   0  0
   17.7672   -7.6960    0.0000 C   0  0
   20.6870  -10.1487    0.0000 I   0  5
  3  4  2  0
  4  5  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  8  3  1  0
  5  1  2  0
  9 13  2  0
  1  6  1  0
 12 14  2  0
  6  7  2  0
  2 15  1  0
  7  3  1  0
 15 16  1  0
  9 10  1  0
 15 17  1  0
  1  2  1  0
 15 18  1  0
M  CHG  2  15   1  19  -1
M  END
> <Source_Id>
C13677

> <Synonyms>
4-(N-Maleimido)benzyltrimethylammonium iodide
 MBTA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(N-Maleimido)benzyltrimethylammonium iodide

> <Canonical_Smiles>
[I-].C[N+](C)(C)Cc1ccc(cc1)N2C(=O)C=CC2=O

> <MMDid>
9579

> <Molecular_Formula>
C14H17IN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.033471

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   20.3245  -10.0894    0.0000 I   0  5
   16.7120  -10.1097    0.0000 N   0  3
   16.7281  -11.4659    0.0000 C   0  0
   16.6941   -8.6603    0.0000 C   0  0
   18.1615  -10.1394    0.0000 C   0  0
   15.3559  -10.1267    0.0000 C   0  0
   12.5604  -10.1177    0.0000 C   0  0
   13.2554  -11.3304    0.0000 C   0  0
   14.6531  -11.3350    0.0000 C   0  0
   14.6610   -8.9139    0.0000 C   0  0
   13.2630   -8.9095    0.0000 C   0  0
   11.1616  -10.1243    0.0000 N   0  0
   10.3397   -8.9931    0.0000 C   0  0
    9.0093   -9.4275    0.0000 C   0  0
    9.0139  -10.8273    0.0000 C   0  0
   10.3470  -11.2531    0.0000 C   0  0
   10.7725   -7.6573    0.0000 O   0  0
   10.7863  -12.5869    0.0000 O   0  0
  8  9  1  0
  9  6  2  0
  6 10  1  0
 10 11  2  0
 11  7  1  0
 13 14  1  0
  2  6  1  0
  2  4  1  0
  2  5  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 12  7  1  0
  2  3  1  0
 13 17  2  0
  7  8  2  0
 16 18  2  0
M  CHG  2   1  -1   2   1
M  END
> <Source_Id>
C13678

> <Synonyms>
4-(N-Maleimido)phenyltrimethylammonium iodide
 MPTA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(N-Maleimido)phenyltrimethylammonium iodide

> <Canonical_Smiles>
[I-].C[N+](C)(C)c1ccc(cc1)N2C(=O)C=CC2=O

> <MMDid>
9580

> <Molecular_Formula>
C13H15IN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.017821

$$$$

  SciTegic01210910582D

 30 29  0  0  0  0            999 V2000
    5.0547   -8.4064    0.0000 C   0  0
    5.0547   -9.8099    0.0000 C   0  0
    6.2731  -10.5117    0.0000 C   0  0
    7.4844   -9.8099    0.0000 N   0  3
    7.4844   -8.4064    0.0000 C   0  0
    6.2731   -7.7046    0.0000 C   0  0
    8.6911  -10.5045    0.0000 C   0  0
    9.9033   -9.8028    0.0000 C   0  0
   11.1154  -10.4974    0.0000 C   0  0
   12.3276   -9.7956    0.0000 C   0  0
   13.5397  -10.4904    0.0000 C   0  0
   14.7518   -9.7887    0.0000 C   0  0
   15.9640  -10.4833    0.0000 C   0  0
   17.1761   -9.7815    0.0000 C   0  0
   18.3883  -10.4761    0.0000 C   0  0
   19.6004   -9.7744    0.0000 C   0  0
   20.8126  -10.4692    0.0000 N   0  3
   20.8171  -11.8662    0.0000 C   0  0
   22.0293  -12.5609    0.0000 C   0  0
   23.2368  -11.8584    0.0000 C   0  0
   23.2324  -10.4613    0.0000 C   0  0
   22.0203   -9.7667    0.0000 C   0  0
   24.4458   -9.7557    0.0000 N   0  0
    3.8397  -10.5122    0.0000 N   0  0
   25.6633  -10.4537    0.0000 N   0  3
    2.6238   -9.8111    0.0000 N   0  3
    1.4041   -9.1082    0.0000 N   0  5
   26.8733  -11.1497    0.0000 N   0  5
   20.7542   -8.7312    0.0000 Cl  0  5
    7.4050  -11.3445    0.0000 Cl  0  5
 13 14  1  0
  6  1  1  0
 14 15  1  0
 15 16  1  0
  4  7  1  0
 16 17  1  0
  7  8  1  0
  8  9  1  0
  1  2  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 10  1  0
 21 23  1  0
  2  3  1  0
  2 24  1  0
 10 11  1  0
 23 25  2  0
  3  4  2  0
 24 26  2  0
 11 12  1  0
 26 27  2  0
  4  5  1  0
 25 28  2  0
 12 13  1  0
  5  6  2  0
M  CHG  8   4   1  17   1  25   1  26   1  27  -1  28  -1  29  -1  30  -1
M  END
> <Source_Id>
C13679

> <Synonyms>
Bis(3-azidopyridinium)-1,10-decane perchlorate
 DAPA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(3-azidopyridinium)-1,10-decane perchlorate

> <Canonical_Smiles>
[Cl-].[Cl-].[N-]=[N+]=Nc1ccc[n+](CCCCCCCCCC[n+]2cccc(c2)N=[N+]=[N-])c1

> <MMDid>
9581

> <Molecular_Formula>
C20H28Cl2N8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.18139742

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
   11.8179  -10.9603    0.0000 C   0  0
   11.8179  -12.3094    0.0000 C   0  0
   14.1534  -12.3094    0.0000 C   0  0
   14.1534  -10.9603    0.0000 C   0  0
   12.9891  -10.2857    0.0000 O   0  0
   10.3801  -10.7558    0.0000 C   0  0  1  0  0  0
    9.7669   -9.6656    0.0000 C   0  0  1  0  0  0
   10.4483   -8.6436    0.0000 C   0  0
   14.1413   -8.3029    0.0000 C   0  0  2  0  0  0
   14.1344   -6.9538    0.0000 C   0  0
   11.7978   -6.9656    0.0000 O   0  0
   11.8046   -8.3147    0.0000 C   0  0  1  0  0  0
   12.9763   -8.9834    0.0000 C   0  0  1  0  0  0
   15.4904   -8.3029    0.0000 C   0  0  2  0  0  0
   16.7986   -8.9297    0.0000 C   0  0
   16.7917  -10.2788    0.0000 C   0  0  1  0  0  0
   15.4972  -10.9603    0.0000 C   0  0
   15.3133  -12.9839    0.0000 C   0  0
   15.3090  -14.3330    0.0000 O   0  0
   15.0835   -5.9951    0.0000 O   0  0
    9.1401  -10.7421    0.0000 O   0  0
   11.7974   -9.6587    0.0000 C   0  0
   14.1413   -9.6520    0.0000 O   0  0
   17.9569  -10.9534    0.0000 C   0  0
   16.4442   -7.3422    0.0000 O   0  0
   17.7933   -7.3422    0.0000 C   0  0
   18.4679   -8.5105    0.0000 O   0  0
   18.4679   -6.1738    0.0000 C   0  0
    9.1391   -8.5896    0.0000 C   0  0
   17.9552  -12.3025    0.0000 C   0  0
   19.1261  -10.2803    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 16 17  1  0
  7  8  1  0
  4 17  1  0
  4  5  1  0
  3 18  1  0
  5  1  1  0
 18 19  2  0
  2  3  1  0
 10 20  2  0
  7 21  1  6
  6 21  1  6
  1  6  1  0
 12 22  1  6
  9 10  1  0
 13 23  1  6
  9 23  1  6
 11 12  1  0
 16 24  1  6
 12 13  1  0
 14 25  1  1
 13  9  1  0
 25 26  1  0
 10 11  1  0
 26 27  2  0
  8 12  1  0
 26 28  1  0
  1  2  2  0
  7 29  1  0
  9 14  1  0
 24 30  2  0
  6  7  1  0
 24 31  1  0
M  END
> <Source_Id>
C13680

> <Synonyms>
Lophotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lophotoxin

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H](Cc2oc(cc2C=O)[C@@H]3O[C@]3(C)C[C@@]4(C)OC(=O)[C@@]15O[C@H]45)C(=C)C

> <MMDid>
9582

> <Molecular_Formula>
C23H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.16277

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
   13.5406   -8.1514    0.0000 C   0  0
   13.5406   -9.5513    0.0000 C   0  0
   14.7559  -10.2513    0.0000 C   0  0
   15.9641   -9.5513    0.0000 C   0  0
   15.9641   -8.1514    0.0000 C   0  0
   14.7559   -7.4514    0.0000 C   0  0
   17.1770   -7.4523    0.0000 N   0  0
   12.3285  -10.2518    0.0000 N   0  3
   11.1084  -10.9442    0.0000 N   0  0
   18.3888   -8.1531    0.0000 C   0  0
   17.1780   -6.0523    0.0000 C   0  0
   12.6924  -14.0909    0.0000 B   0  1
   12.6853  -12.6909    0.0000 F   0  5
   11.2925  -14.0837    0.0000 F   0  5
   14.0924  -14.0909    0.0000 F   0  5
   12.6853  -15.4909    0.0000 F   0  5
  2  8  1  0
  1  2  2  0
  8  9  3  0
  2  3  1  0
  7 10  1  0
  3  4  2  0
  7 11  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
M  CHG  6   8   1  12   3  13  -1  14  -1  15  -1  16  -1
M  END
> <Source_Id>
C13681

> <Synonyms>
p-N,N-(Dimethylamino)phenyldiazonium fluoroborate
 DDF

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-N,N-(Dimethylamino)phenyldiazonium fluoroborate

> <Canonical_Smiles>
CN(C)c1ccc(cc1)[N+]#N.[F-][B+3]([F-])([F-])[F-]

> <MMDid>
9583

> <Molecular_Formula>
C8H10BF4N3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.0940218

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   37.0613  -18.2772    0.0000 C   0  0  1  0  0  0
   38.0900  -19.7269    0.0000 C   0  0
   38.0900  -17.3945    0.0000 N   0  0
   35.9097  -17.5758    0.0000 C   0  0
   35.8863  -19.9021    0.0000 C   0  0
   39.4523  -19.7269    0.0000 C   0  0
   37.4120  -20.9077    0.0000 C   0  0
   37.5640  -16.1494    0.0000 C   0  0
   39.4345  -17.3887    0.0000 C   0  0
   36.2136  -16.2663    0.0000 C   0  0
   34.5593  -17.5697    0.0000 C   0  0
   34.5418  -19.9082    0.0000 C   0  0  2  0  0  0
   40.1184  -18.5578    0.0000 C   0  0
   40.1361  -20.9077    0.0000 C   0  0
   38.0900  -22.0826    0.0000 C   0  0
   33.8754  -18.7332    0.0000 C   0  0
   33.8635  -21.0773    0.0000 O   0  0
   39.4523  -22.0887    0.0000 O   0  0
   37.4180  -23.2517    0.0000 O   0  0
   32.5135  -21.0773    0.0000 C   0  0
  1  2  1  6
  1  3  1  1
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  1  0
 12 17  1  1
 14 18  1  0
 15 19  2  0
 17 20  1  0
  8 10  1  0
  9 13  1  0
 12 16  1  0
 15 18  1  0
M  END
> <Source_Id>
C13682

> <Synonyms>
Dihydro-beta-erythroidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydro-beta-erythroidine

> <Canonical_Smiles>
CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1

> <MMDid>
9584

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   12.0611   -9.5299    0.0000 C   0  0  1  0  0  0
   12.7549  -10.7405    0.0000 N   0  0
   14.1502  -10.7450    0.0000 C   0  0  1  0  0  0
   14.8518   -9.5388    0.0000 C   0  0
   14.1580   -8.3281    0.0000 C   0  0
   12.7627   -8.3237    0.0000 C   0  0
   11.3603   -8.3193    0.0000 C   0  0  1  0  0  0
    9.9585   -8.3193    0.0000 C   0  0  2  0  0  0
    9.2576   -9.5333    0.0000 C   0  0
    9.9585  -10.7472    0.0000 C   0  0
   11.3603  -10.7472    0.0000 C   0  0
   14.8473  -11.9612    0.0000 C   0  0
   12.0605   -7.1050    0.0000 C   0  0
    9.2576   -7.1053    0.0000 O   0  0
   16.2491  -11.9656    0.0000 C   0  0
   16.9461  -13.1818    0.0000 C   0  0
   18.3478  -13.1864    0.0000 C   0  0
   19.0448  -14.4025    0.0000 C   0  0
   13.4622   -7.1041    0.0000 C   0  0
   14.1623   -5.8898    0.0000 C   0  0
   15.5640   -5.8889    0.0000 C   0  0
 10 11  1  0
 11  1  1  0
  1  7  1  0
  5  6  1  0
  3 12  1  1
  1  6  1  1
  7 13  1  1
  8 14  1  6
  1  2  1  6
 12 15  1  0
  2  3  1  0
 15 16  2  0
  3  4  1  0
 16 17  1  0
  4  5  1  0
 17 18  3  0
  7  8  1  0
 13 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  3  0
M  END
> <Source_Id>
C13683

> <Synonyms>
Histrionicotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Histrionicotoxin

> <Canonical_Smiles>
O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)N2)[C@@H]1\C=C\C#C

> <MMDid>
9585

> <Molecular_Formula>
C19H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.193614

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   27.4207  -13.9292    0.0000 C   0  0  2  0  0  0
   27.4207  -15.3311    0.0000 C   0  0  1  0  0  0
   28.6357  -16.0320    0.0000 C   0  0  1  0  0  0
   29.8507  -15.3311    0.0000 C   0  0  2  0  0  0
   29.8507  -13.9292    0.0000 C   0  0  2  0  0  0
   28.6357  -13.2283    0.0000 O   0  0
   31.0656  -13.2283    0.0000 S   0  0
   31.0656  -11.8265    0.0000 C   0  0
   31.0656  -16.0320    0.0000 O   0  0
   28.6357  -17.4340    0.0000 O   0  0
   26.2058  -16.0320    0.0000 O   0  0
   26.2058  -13.2283    0.0000 C   0  0
   24.9908  -13.9292    0.0000 N   0  0
   26.2058  -11.8265    0.0000 C   0  0
   24.9908  -11.1255    0.0000 Cl  0  0
   27.4207  -11.1255    0.0000 C   0  0
   23.7759  -13.2283    0.0000 C   0  0
   22.5609  -13.9292    0.0000 C   0  0  1  0  0  0
   23.7759  -11.8265    0.0000 O   0  0
   21.4347  -13.1342    0.0000 N   0  0
   20.3153  -13.9571    0.0000 C   0  0
   20.7622  -15.2867    0.0000 C   0  0  1  0  0  0
   22.1461  -15.2798    0.0000 C   0  0
   21.4347  -11.7342    0.0000 C   0  0
   20.0683  -16.5027    0.0000 C   0  0
   18.6902  -16.5098    0.0000 C   0  0
   17.9921  -17.7337    0.0000 C   0  0
   17.8500  -13.7900    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  1
  1 12  1  1
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 18 17  1  6
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 20 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C13684

> <Synonyms>
Clindamycin hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clindamycin hydrochloride

> <Canonical_Smiles>
Cl.CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <MMDid>
9586

> <Molecular_Formula>
C18H34Cl2N2O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.15654942

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
    7.5121   -7.3395    0.0000 C   0  0
    7.5121   -8.7416    0.0000 C   0  0
    8.7293   -9.4427    0.0000 O   0  0
    9.9393   -8.7416    0.0000 C   0  0
    9.9393   -7.3395    0.0000 C   0  0
    8.7293   -6.6385    0.0000 C   0  0
   11.1448   -9.4427    0.0000 C   0  0
   12.3557   -8.7347    0.0000 C   0  0
   13.5666   -9.4357    0.0000 C   0  0
   14.7775  -10.1368    0.0000 C   0  0
   15.9884  -10.8378    0.0000 C   0  0
   17.1993  -11.5389    0.0000 C   0  0
   18.4102  -12.2399    0.0000 C   0  0
   19.6211  -12.9409    0.0000 C   0  0
   20.8320  -13.6420    0.0000 C   0  0
   11.1448   -6.6315    0.0000 O   0  0
  7  8  2  0
  2  3  1  0
  8  9  1  0
  3  4  1  0
  9 10  3  0
  4  5  1  0
 10 11  1  0
  5  6  1  0
 11 12  3  0
  6  1  1  0
 12 13  1  0
 13 14  3  0
  4  7  1  0
 14 15  1  0
  1  2  1  0
  5 16  1  0
M  END
> <Source_Id>
C13687

> <Synonyms>
Cunaniol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cunaniol

> <Canonical_Smiles>
CC#CC#CC#C\C=C\C1OCCCC1O

> <MMDid>
9587

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   12.9302  -10.4783    0.0000 C   0  0
   14.1328  -11.1964    0.0000 C   0  0
   11.6980  -11.1613    0.0000 C   0  0
   15.3589  -10.5133    0.0000 C   0  0
   10.5536  -10.4139    0.0000 C   0  0
   16.5676  -11.2256    0.0000 N   0  0
    9.3276  -11.0971    0.0000 O   0  0
   10.5536   -9.0069    0.0000 O   0  0
   17.7938  -10.5482    0.0000 C   0  0
   18.9966  -11.2606    0.0000 N   0  0
   17.7646   -9.1412    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C13688

> <Synonyms>
delta-Guanidinovaleric acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-Guanidinovaleric acid

> <Canonical_Smiles>
NC(=N)NCCCCC(=O)O

> <MMDid>
9588

> <Molecular_Formula>
C6H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.100777

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   11.4203  -10.8233    0.0000 C   0  0
   11.4203  -12.2239    0.0000 C   0  0
   12.6361  -12.9241    0.0000 C   0  0
   13.8447  -12.2239    0.0000 C   0  0
   13.8447  -10.8233    0.0000 C   0  0
   12.6361  -10.1231    0.0000 C   0  0
   15.0488  -10.1160    0.0000 N   0  3
   16.4494  -10.1160    0.0000 N   0  0
   12.6693   -8.7227    0.0000 S   0  0
   12.6624   -7.3222    0.0000 O   0  0
   14.0698   -8.7227    0.0000 O   0  0
   11.2689   -8.7227    0.0000 O   0  0
   17.0152  -10.1160    0.0000 Cl  0  5
  6  1  1  0
  5  7  1  0
  7  8  3  0
  1  2  2  0
  6  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
  9 11  2  0
  4  5  1  0
  9 12  2  0
  5  6  2  0
M  CHG  2   7   1  13  -1
M  END
> <Source_Id>
C13689

> <Synonyms>
m-Benzenesulfonium diazonium chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Benzenesulfonium diazonium chloride

> <Canonical_Smiles>
[Cl-].OS(=O)(=O)c1ccccc1[N+]#N

> <MMDid>
9589

> <Molecular_Formula>
C6H5ClN2O3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.97094171

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   12.7478  -10.1434    0.0000 C   0  0
   13.9650   -9.4410    0.0000 C   0  0
   12.7478  -11.5422    0.0000 C   0  0
   11.5362   -9.4410    0.0000 C   0  0
   15.1708  -10.1434    0.0000 C   0  0
   13.9650  -12.2446    0.0000 C   0  0
   10.3246  -10.1434    0.0000 C   0  0
   15.1708  -11.5422    0.0000 C   0  0
   16.3822   -9.4410    0.0000 O   0  0
    9.1071   -9.4410    0.0000 N   0  0
   16.3822  -12.2390    0.0000 O   0  0
   17.7788   -9.4410    0.0000 S   0  0
   17.7710   -8.0410    0.0000 O   0  0
   17.7710  -10.8409    0.0000 O   0  0
   19.1787   -9.4410    0.0000 O   0  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  6  8  2  0
  9 12  1  0
  1  2  1  0
 12 13  2  0
  1  3  2  0
 12 14  2  0
  1  4  1  0
 12 15  1  0
M  END
> <Source_Id>
C13690
HMDB06275
CPD-7649

> <Synonyms>
Dopamine 3-O-sulfate
Dopamine 3-O-sulfate
dopamine 3-O-sulfate

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dopamine 3-O-sulfate

> <Canonical_Smiles>
NCCc1ccc(O)c(OS(=O)(=O)O)c1

> <MMDid>
9590

> <Molecular_Formula>
C8H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.035795

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   16.3660  -10.8235    0.0000 O   0  0
   17.7626  -10.8235    0.0000 S   0  0
   17.8014   -9.4236    0.0000 O   0  0
   17.8014  -12.2234    0.0000 O   0  0
   19.1626  -10.8235    0.0000 O   0  0
   12.7316   -8.7279    0.0000 C   0  0
   13.9488   -8.0255    0.0000 C   0  0
   12.7316  -10.1267    0.0000 C   0  0
   11.5198   -8.0255    0.0000 C   0  0
   15.1546   -8.7279    0.0000 C   0  0
   13.9488  -10.8289    0.0000 C   0  0
   10.3084   -8.7279    0.0000 C   0  0
   15.1546  -10.1267    0.0000 C   0  0
   16.3660   -8.0255    0.0000 O   0  0
    9.0907   -8.0255    0.0000 N   0  0
  2  3  2  0
  1  2  1  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 13  1  1  0
 11 13  2  0
M  END
> <Source_Id>
C13691
HMDB04148

> <Synonyms>
Dopamine 4-O-sulfate
Dopamine 4-sulfate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dopamine 4-O-sulfate

> <Canonical_Smiles>
NCCc1ccc(OS(=O)(=O)O)c(O)c1

> <MMDid>
9591

> <Molecular_Formula>
C8H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.035795

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   13.3866  -11.6111    0.0000 C   0  0
   13.4418   -8.6632    0.0000 C   0  0
   12.1128  -11.3027    0.0000 C   0  0
   12.1552   -8.9342    0.0000 C   0  0
   11.5682  -10.1102    0.0000 C   0  0
   14.4465   -9.4949    0.0000 C   0  0
   14.4758  -10.8083    0.0000 N   0  0
   16.7040  -10.8383    0.0000 N   0  0
   16.7214   -9.5250    0.0000 N   0  0
   15.5927   -8.8532    0.0000 N   0  0
  3  5  1  0
  4  5  1  0
  7  1  1  0
  1  3  1  0
  2  4  1  0
  6  2  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  7  8  1  0
M  END
> <Source_Id>
C13692
D07409

> <Synonyms>
Pentylenetetrazole
 Pentetrazol
Pentetrazol (INN)
 Pentylenetetrazol
 Coryvet (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Pentylenetetrazole

> <Canonical_Smiles>
C1CCc2nnnn2CC1

> <MMDid>
9592

> <Molecular_Formula>
C6H10N4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.090546

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   31.6400  -16.1000    0.0000 C   0  0
   33.0400  -16.1000    0.0000 C   0  0
   33.4600  -14.7700    0.0000 N   0  0
   32.3400  -13.9300    0.0000 O   0  0
   31.2200  -14.7700    0.0000 C   0  0
   33.7400  -17.2900    0.0000 O   0  0
   29.8200  -14.4900    0.0000 C   0  0
   28.9100  -15.5400    0.0000 N   0  0
   29.3300  -16.8700    0.0000 C   0  0
   30.7300  -17.1500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  2  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 10  1  0
M  END
> <Source_Id>
C13693

> <Synonyms>
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol
 THIP
 Gaboxadol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol

> <Canonical_Smiles>
O=C1NOC2=C1CCNC2

> <MMDid>
9593

> <Molecular_Formula>
C6H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.058578

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   12.9245   -8.4036    0.0000 C   0  0
   12.9245   -9.8038    0.0000 C   0  0
   14.1401  -10.5039    0.0000 C   0  0
   15.3485   -9.8038    0.0000 C   0  0
   15.3485   -8.4036    0.0000 C   0  0
   14.1401   -7.7035    0.0000 N   0  0
   14.1418  -11.9042    0.0000 C   0  0
   12.9300  -12.6058    0.0000 O   0  0
   15.3553  -12.6028    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  7  9  1  0
M  END
> <Source_Id>
C13694

> <Synonyms>
Isoguvacine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoguvacine

> <Canonical_Smiles>
OC(=O)C1=CCNCC1

> <MMDid>
9594

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   10.5063  -11.2132    0.0000 O   0  0
   11.7184  -10.5114    0.0000 C   0  0
   12.9305  -11.2061    0.0000 C   0  0
   14.1426  -10.5043    0.0000 C   0  0
   15.3547  -11.1989    0.0000 S   0  0
   16.5668  -10.4972    0.0000 C   0  0
   17.7790  -11.1919    0.0000 N   0  0
   11.7153   -9.1079    0.0000 O   0  0
   16.5638   -9.0937    0.0000 N   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  2  8  1  0
  6  9  2  0
M  END
> <Source_Id>
C13695

> <Synonyms>
ZAPA
 3-((Aminoiminomethyl)thio)-2-propenoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ZAPA

> <Canonical_Smiles>
NC(=N)S\C=C\C(=O)O

> <MMDid>
9595

> <Molecular_Formula>
C4H6N2O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.014999

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   14.2514  -11.7028    0.0000 C   0  0
   14.6868  -10.3731    0.0000 C   0  0  1  0  0  0
   13.5519   -9.5478    0.0000 C   0  0
   12.4171  -10.3731    0.0000 C   0  0  2  0  0  0
   12.8524  -11.7028    0.0000 C   0  0
   11.0859   -9.9426    0.0000 N   0  0
   16.0180   -9.9427    0.0000 C   0  0
   16.0107   -8.5373    0.0000 O   0  0
   17.2260  -10.6358    0.0000 O   0  0
  4  5  1  0
  5  1  1  0
  4  6  1  6
  1  2  1  0
  2  7  1  1
  2  3  1  0
  7  8  2  0
  3  4  1  0
  7  9  1  0
M  END
> <Source_Id>
C13696

> <Synonyms>
(+)-TACP
 (+)-trans-(1S,3S)-3-Aminocyclopentane-1-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-TACP

> <Canonical_Smiles>
N[C@H]1CC[C@@H](C1)C(=O)O

> <MMDid>
9596

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   10.4843   -8.4015    0.0000 C   0  0
   10.4843   -9.8035    0.0000 C   0  0
   11.7014  -10.5045    0.0000 C   0  0
   12.9113   -9.8035    0.0000 C   0  0
   12.9113   -8.4015    0.0000 C   0  0
   11.7014   -7.7006    0.0000 C   0  0
   14.1167  -10.4974    0.0000 N   0  0
   15.3275   -9.7964    0.0000 C   0  0
   16.5400  -10.4945    0.0000 C   0  0
   17.7508   -9.7935    0.0000 C   0  0
   17.7491   -8.3944    0.0000 C   0  0
   16.5366   -7.6963    0.0000 C   0  0
   15.3258   -8.3973    0.0000 C   0  0
   16.5417  -11.8965    0.0000 C   0  0
   15.3283  -12.5988    0.0000 O   0  0
   17.7567  -12.5959    0.0000 O   0  0
  7  8  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  9 14  1  0
  4  7  1  0
 14 15  1  0
  1  2  2  0
 14 16  2  0
M  END
> <Source_Id>
C13697

> <Synonyms>
Fenamic acid
 Diphenylamine-2-carboxylic acid
 DPC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenamic acid

> <Canonical_Smiles>
OC(=O)c1ccccc1Nc2ccccc2

> <MMDid>
9597

> <Molecular_Formula>
C13H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.078979

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   11.7006   -8.4010    0.0000 C   0  0
   11.7006   -9.8025    0.0000 C   0  0
   12.9173  -10.5033    0.0000 C   0  0
   14.1269   -9.8025    0.0000 C   0  0
   14.1269   -8.4010    0.0000 C   0  0
   12.9173   -7.7002    0.0000 C   0  0
   15.3319  -10.4964    0.0000 N   0  0
   16.5424   -9.7956    0.0000 C   0  0
   17.7546  -10.4935    0.0000 C   0  0
   18.9650   -9.7927    0.0000 C   0  0
   18.9633   -8.3940    0.0000 C   0  0
   17.7512   -7.6961    0.0000 C   0  0
   16.5407   -8.3969    0.0000 N   0  0
   17.7563  -11.8951    0.0000 C   0  0
   16.5432  -12.5972    0.0000 O   0  0
   18.9708  -12.5943    0.0000 O   0  0
   10.4870  -10.5040    0.0000 C   0  0
    9.7752   -9.2859    0.0000 F   0  0
   11.1768  -11.7138    0.0000 F   0  0
    9.2830  -11.2215    0.0000 F   0  0
  5  6  2  0
  6  1  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  9 14  1  0
  4  7  1  0
 14 15  1  0
  1  2  2  0
 14 16  2  0
  7  8  1  0
  2 17  1  0
  2  3  1  0
 17 18  1  0
  3  4  2  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
M  END
> <Source_Id>
C13698
DB04552

> <Synonyms>
Niflumic acid
 NFA
Niflumic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Niflumic acid

> <Canonical_Smiles>
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F

> <MMDid>
9598

> <Molecular_Formula>
C13H9F3N2O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.0616126

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   10.5175  -10.4939    0.0000 C   0  0
   10.5175  -11.8956    0.0000 C   0  0
   11.7344  -12.5965    0.0000 C   0  0
   11.7344   -9.7930    0.0000 C   0  0
   12.9441  -10.4939    0.0000 C   0  0
   12.9382  -11.8956    0.0000 C   0  0
   14.1491  -12.6017    0.0000 C   0  0
   14.1612   -9.7983    0.0000 C   0  0
   15.3721  -10.5042    0.0000 C   0  0
   15.3593  -11.9024    0.0000 C   0  0
   16.5638  -12.6123    0.0000 C   0  0
   17.7809  -11.9243    0.0000 C   0  0
   17.7936  -10.5261    0.0000 C   0  0
   16.5891   -9.8163    0.0000 C   0  0
   14.1204   -8.3965    0.0000 C   0  0
   15.3373   -7.7009    0.0000 O   0  0
   12.9095   -7.6906    0.0000 O   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  8 15  1  0
  6  7  1  0
 15 16  1  0
  7 10  2  0
 15 17  2  0
M  END
> <Source_Id>
C13699

> <Synonyms>
9-Anthroic acid
 Anthracene-9-carboxylic acid
 A9C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Anthroic acid

> <Canonical_Smiles>
OC(=O)c1c2ccccc2cc3ccccc13

> <MMDid>
9599

> <Molecular_Formula>
C15H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.06808

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   26.1244  -15.8678    0.0000 C   0  0
   26.1244  -17.2909    0.0000 C   0  0
   27.3598  -18.0023    0.0000 C   0  0
   28.5878  -17.2909    0.0000 C   0  0
   28.5878  -15.8678    0.0000 C   0  0
   27.3598  -15.1563    0.0000 C   0  0
   24.8923  -18.0028    0.0000 O   0  0
   23.6598  -17.2921    0.0000 C   0  0
   22.4278  -18.0042    0.0000 C   0  0
   21.1950  -17.2932    0.0000 O   0  0
   29.8112  -15.1491    0.0000 Cl  0  0
   22.4284  -19.4272    0.0000 O   0  0
   22.6129  -16.5793    0.0000 C   0  0
   24.6985  -16.5721    0.0000 C   0  0
  2  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  5 11  1  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
  8 13  1  0
  8 14  1  0
M  END
> <Source_Id>
C13700
D07723

> <Synonyms>
Clofibric acid
Clofibric acid (INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Clofibric acid

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)O

> <MMDid>
9600

> <Molecular_Formula>
C10H11ClO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.03967271

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   12.3120  -10.8295    0.0000 C   0  0
   12.3120  -12.2293    0.0000 C   0  0
   13.5280  -12.9326    0.0000 C   0  0
   14.7368  -12.2293    0.0000 C   0  0
   14.7368  -10.8295    0.0000 C   0  0
   13.5280  -10.1334    0.0000 C   0  0
   13.5297   -8.7336    0.0000 O   0  0
   14.7437   -8.0319    0.0000 C   0  0
   14.7454   -6.6323    0.0000 C   0  0
   15.9595   -5.9375    0.0000 O   0  0
   13.5332   -5.9345    0.0000 O   0  0
   13.5297  -14.3323    0.0000 Cl  0  0
   15.9559   -8.7368    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  2  0
  6  1  1  0
  3 12  1  0
  8 13  1  0
M  END
> <Source_Id>
C13701

> <Synonyms>
CPP
 2-(p-Chlorophenoxy)propionic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CPP

> <Canonical_Smiles>
CC(Oc1ccc(Cl)cc1)C(=O)O

> <MMDid>
9601

> <Molecular_Formula>
C9H9ClO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.02402271

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   15.9555   -9.8081    0.0000 C   0  0
   17.1665  -10.5092    0.0000 C   0  0
   18.3791   -9.8110    0.0000 C   0  0
   18.3808   -8.4118    0.0000 C   0  0
   17.1699   -7.7107    0.0000 C   0  0
   15.9572   -8.4089    0.0000 C   0  0
    9.9008  -10.5163    0.0000 C   0  0
    9.9008  -11.9185    0.0000 C   0  0
   11.1180  -12.6196    0.0000 C   0  0
   12.3281  -11.9185    0.0000 C   0  0
   12.3281  -10.5163    0.0000 C   0  0
   11.1180   -9.8153    0.0000 C   0  0
    8.6898  -12.6196    0.0000 N   0  0
    7.4789  -11.9185    0.0000 C   0  0
    6.2679  -12.6196    0.0000 C   0  0
   13.5336   -9.8153    0.0000 C   0  0
   14.7446  -10.5092    0.0000 C   0  0
   19.5884   -7.7049    0.0000 N   0  0
   20.7993   -8.3988    0.0000 C   0  0
   22.0103   -7.6978    0.0000 S   0  0
    7.4789  -10.5163    0.0000 O   0  0
   17.1648  -11.9114    0.0000 S   0  0
   15.7573  -11.9042    0.0000 O   0  0
   18.5616  -11.9042    0.0000 O   0  0
   17.1524  -13.3064    0.0000 O   0  0
   11.1199   -8.4131    0.0000 S   0  0
    9.7167   -8.4131    0.0000 O   0  0
   12.5210   -8.4131    0.0000 O   0  0
   11.1234   -7.0110    0.0000 O   0  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 11 16  1  0
  3  4  2  0
 16 17  2  0
 17  1  1  0
  4  5  1  0
  4 18  1  0
  5  6  2  0
 18 19  2  0
  7  8  2  0
 19 20  2  0
  8  9  1  0
 14 21  2  0
  9 10  2  0
  2 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 22 24  2  0
 12  7  1  0
 22 25  1  0
  6  1  1  0
 12 26  1  0
  8 13  1  0
 26 27  2  0
 26 28  2  0
 13 14  1  0
 26 29  1  0
M  END
> <Source_Id>
C13702

> <Synonyms>
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid
 SITS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid

> <Canonical_Smiles>
CC(=O)Nc1ccc(\C=C\c2ccc(cc2S(=O)(=O)O)N=C=S)c(c1)S(=O)(=O)O

> <MMDid>
9602

> <Molecular_Formula>
C17H14N2O7S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.996316

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   15.1087  -10.4875    0.0000 C   0  0
   16.3156   -9.7883    0.0000 C   0  0
   16.3156   -8.3898    0.0000 C   0  0
   15.1087   -7.6906    0.0000 C   0  0
   13.8947   -9.7883    0.0000 C   0  0
   13.8915   -8.3893    0.0000 C   0  0
   12.5601   -7.9602    0.0000 C   0  0
   11.7407   -9.0938    0.0000 C   0  0  1  0  0  0
   12.5655  -10.2235    0.0000 C   0  0
   10.5258   -8.3898    0.0000 C   0  0
   10.7448  -10.0778    0.0000 C   0  0
   10.3853   -6.9830    0.0000 C   0  0
    9.0124   -6.6887    0.0000 C   0  0
    8.3086   -7.9037    0.0000 C   0  0
    9.2463   -8.9485    0.0000 C   0  0
   12.1248   -6.6313    0.0000 O   0  0
   15.1114   -6.2922    0.0000 Cl  0  0
   17.5272   -7.6915    0.0000 Cl  0  0
   17.5272  -10.4864    0.0000 O   0  0
   17.5282  -11.8848    0.0000 C   0  0
   18.7398  -12.5832    0.0000 C   0  0
   18.7408  -13.9816    0.0000 O   0  0
   19.9504  -11.8831    0.0000 O   0  0
  8 11  1  6
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  5  6  2  0
  7 16  2  0
  6  7  1  0
  4 17  1  0
  7  8  1  0
  3 18  1  0
  8  9  1  0
  2 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  1  0
  8 10  1  1
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C13703

> <Synonyms>
IAA-94
 Indanyloxyacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
IAA-94

> <Canonical_Smiles>
C[C@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3

> <MMDid>
9603

> <Molecular_Formula>
C17H18Cl2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.05821542

$$$$

  SciTegic01210910582D

 52 56  0  0  0  0            999 V2000
   14.0890  -12.6631    0.0000 C   0  0
   12.8793  -13.3523    0.0000 C   0  0
   12.8714  -14.7445    0.0000 C   0  0
   14.0731  -15.4475    0.0000 C   0  0
   15.3294  -14.7583    0.0000 C   0  0
   15.2906  -13.3662    0.0000 C   0  0
   11.6773  -12.6491    0.0000 C   0  0
   16.5005  -12.6766    0.0000 C   0  0
    9.6081   -9.0186    0.0000 C   0  0
    8.9048  -10.2212    0.0000 C   0  0
    9.5946  -11.4316    0.0000 C   0  0
   10.9878  -11.4394    0.0000 C   0  0
   11.6912  -10.2368    0.0000 C   0  0
   11.0011   -9.0264    0.0000 C   0  0
   16.6052  -10.2169    0.0000 C   0  0
   17.2945  -11.4195    0.0000 C   0  0
   18.6806  -11.4239    0.0000 C   0  0
   19.3774  -10.2256    0.0000 C   0  0
   18.6882   -9.0230    0.0000 C   0  0
   17.3021   -9.0186    0.0000 C   0  0
   12.9206   -5.5444    0.0000 C   0  0
   14.1295   -7.6332    0.0000 C   0  0
   15.3313   -6.9369    0.0000 C   0  0
   15.3313   -5.5444    0.0000 C   0  0
   14.1295   -4.8481    0.0000 C   0  0
   16.5377   -7.6322    0.0000 C   0  0
   11.7182   -7.6345    0.0000 C   0  0
   12.9235   -6.9372    0.0000 C   0  0
   15.2127  -10.2123    0.0000 O   0  0
   14.0969  -11.2706    0.0000 O   0  0
   13.0835  -10.1979    0.0000 O   0  0
   14.1307   -9.0257    0.0000 O   0  0
   14.1119  -16.8400    0.0000 S   0  0
   20.7699  -10.2302    0.0000 S   0  0
   14.1312   -3.4556    0.0000 S   0  0
    7.5122  -10.2135    0.0000 S   0  0
   12.7377   -3.4556    0.0000 O   0  0
   15.5227   -3.4556    0.0000 O   0  0
   14.1349   -2.0631    0.0000 O   0  0
   20.7623   -8.8358    0.0000 O   0  0
   20.7623  -11.6209    0.0000 O   0  0
   22.1620  -10.2283    0.0000 O   0  0
   12.7141  -16.8392    0.0000 O   0  0
   15.4992  -16.8392    0.0000 O   0  0
   14.1142  -18.2326    0.0000 O   0  0
    7.5051   -8.8147    0.0000 O   0  0
    6.1197  -10.2072    0.0000 O   0  0
    7.5051  -11.5998    0.0000 O   0  0
   12.7377   -9.0186    0.0000 C   0  0
   13.0753  -11.5882    0.0000 C   0  0
   15.4876  -11.3158    0.0000 C   0  0
   15.1993   -8.8147    0.0000 C   0  0
 11 12  2  0
 23 26  1  0
 12 13  1  0
 13 14  2  0
 27 28  1  0
 26 20  1  0
 27 14  1  0
 16  8  1  0
 12  7  1  0
 14  9  1  0
 15 29  1  0
  2  7  1  0
  1 30  1  0
  1  2  2  0
 13 31  1  0
  6  8  1  0
 22 32  1  0
  2  3  1  0
  4 33  1  0
  3  4  2  0
 18 34  1  0
  4  5  1  0
 25 35  1  0
 15 16  2  0
 10 36  1  0
 16 17  1  0
 35 37  2  0
 17 18  2  0
 35 38  2  0
 18 19  1  0
 35 39  1  0
 19 20  2  0
 34 40  2  0
 20 15  1  0
 34 41  2  0
  5  6  2  0
 34 42  1  0
  6  1  1  0
 33 43  2  0
 33 44  2  0
  9 10  2  0
 33 45  1  0
 10 11  1  0
 36 46  2  0
 21 28  2  0
 36 47  1  0
 28 22  1  0
 36 48  2  0
 22 23  2  0
 32 49  1  0
 23 24  1  0
 31 50  1  0
 24 25  2  0
 30 51  1  0
 25 21  1  0
 29 52  1  0
M  END
> <Source_Id>
C13704

> <Synonyms>
TS-TM-calix(4)arene
 5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
TS-TM-calix(4)arene

> <Canonical_Smiles>
COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(=O)(=O)O)c5OC)S(=O)(=O)O)c4OC)S(=O)(=O)O)c3OC)S(=O)(=O)O

> <MMDid>
9604

> <Molecular_Formula>
C32H32O16S4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.057324

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    7.5004   -7.7441    0.0000 C   0  0
    7.5004   -9.1472    0.0000 C   0  0
    8.7185   -9.8488    0.0000 C   0  0
    9.9294   -9.1472    0.0000 C   0  0
    9.9294   -7.7441    0.0000 C   0  0
    8.7185   -7.0426    0.0000 C   0  0
   11.1357   -9.8416    0.0000 C   0  0
   12.3474   -9.1401    0.0000 C   0  0
   13.5592   -9.8345    0.0000 C   0  0
   14.7709   -9.1329    0.0000 N   0  0
   15.9827   -9.8275    0.0000 C   0  0
   15.9404  -11.2241    0.0000 C   0  0
   17.1988  -11.9185    0.0000 C   0  0
   18.4062  -11.2163    0.0000 C   0  0
   18.4016   -9.8197    0.0000 C   0  0
   17.1898   -9.1253    0.0000 C   0  0
   17.1854   -7.7222    0.0000 C   0  0
   18.3983   -7.0168    0.0000 O   0  0
   15.9680   -7.0246    0.0000 O   0  0
   19.6235  -11.9139    0.0000 N   0  0
   19.6280  -13.3170    0.0000 O   0  0
   20.8363  -11.2086    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  2  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 16 17  1  0
  2  3  1  0
 17 18  2  0
  8  9  1  0
 17 19  1  0
  3  4  2  0
 14 20  1  0
  9 10  1  0
 20 21  2  0
  4  5  1  0
 20 22  2  0
M  END
> <Source_Id>
C13705

> <Synonyms>
5-Nitro-2-(3-phenylpropylamino)benzoic acid
 NPPB

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Nitro-2-(3-phenylpropylamino)benzoic acid

> <Canonical_Smiles>
OC(=O)c1cc(ccc1NCCCc2ccccc2)N(=O)=O

> <MMDid>
9605

> <Molecular_Formula>
C16H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.111008

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   11.1433  -10.4891    0.0000 C   0  0
    9.9579   -9.8037    0.0000 C   0  0
   12.3293   -9.7842    0.0000 C   0  0
   11.1486  -11.8561    0.0000 S   0  0
    9.9467   -8.4366    0.0000 C   0  0
   12.3185   -8.4175    0.0000 C   0  0
   11.1562  -13.5271    0.0000 O   0  0
    9.7117  -11.8328    0.0000 O   0  0
   12.4629  -11.8627    0.0000 O   0  0
   11.1213   -7.7495    0.0000 C   0  0
    8.7318   -7.7451    0.0000 N   0  0
   13.5469  -10.4708    0.0000 C   0  0
   14.7501   -9.7593    0.0000 C   0  0
   17.1597   -9.7701    0.0000 C   0  0
   18.3396  -10.4653    0.0000 C   0  0
   15.9678  -10.4653    0.0000 C   0  0
   17.1653   -8.4033    0.0000 S   0  0
   18.3396  -11.8323    0.0000 C   0  0
   15.9678  -11.8323    0.0000 C   0  0
   17.1715   -6.7323    0.0000 O   0  0
   18.6026   -8.3915    0.0000 O   0  0
   15.8511   -8.3857    0.0000 O   0  0
   17.1597  -12.5099    0.0000 C   0  0
   19.5488  -12.5333    0.0000 N   0  0
   19.5464  -13.9312    0.0000 O   0  0
   20.7606  -11.8365    0.0000 O   0  0
    8.7231   -6.3473    0.0000 O   0  0
    7.5254   -8.4516    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 10  1  0
  1  2  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  2  0
 17 22  2  0
 18 23  2  0
 18 24  1  0
 19 23  1  0
  1  3  1  0
 16 13  1  0
 24 25  2  0
  3 12  1  0
 24 26  2  0
  1  4  1  0
 11 27  2  0
 12 13  2  0
 11 28  2  0
M  END
> <Source_Id>
C13706

> <Synonyms>
DNDS
 4,4'-Dinitrostilbene-2,2'-disulfonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DNDS

> <Canonical_Smiles>
OS(=O)(=O)c1cc(ccc1\C=C\c2ccc(cc2S(=O)(=O)O)N(=O)=O)N(=O)=O

> <MMDid>
9606

> <Molecular_Formula>
C14H10N2O10S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.97769

$$$$

  SciTegic01210910582D

 27 28  0  0  1  0            999 V2000
   31.8500  -17.3600    0.0000 C   0  0  2  0  0  0
   31.8500  -18.7600    0.0000 C   0  0
   33.1800  -19.1800    0.0000 C   0  0
   34.0200  -18.0600    0.0000 C   0  0  2  0  0  0
   33.1800  -16.9400    0.0000 C   0  0  2  0  0  0
   30.6600  -16.6600    0.0000 C   0  0
   29.4000  -17.3600    0.0000 C   0  0
   30.6600  -19.4600    0.0000 O   0  0
   35.4200  -18.0600    0.0000 O   0  0
   36.1200  -16.8700    0.0000 C   0  0  1  0  0  0
   35.4200  -15.6800    0.0000 C   0  0
   34.0200  -15.6800    0.0000 C   0  0
   28.2100  -16.6600    0.0000 C   0  0
   26.9500  -17.3600    0.0000 C   0  0
   25.8300  -16.6600    0.0000 C   0  0
   24.6400  -17.3600    0.0000 C   0  0
   23.4500  -16.6600    0.0000 C   0  0
   22.2600  -17.3600    0.0000 O   0  0
   23.4500  -15.2600    0.0000 O   0  0
   37.1000  -17.8500    0.0000 O   0  0
   37.1000  -15.8200    0.0000 C   0  0
   38.2900  -16.5200    0.0000 C   0  0
   39.4800  -15.8200    0.0000 C   0  0
   40.7400  -16.5200    0.0000 C   0  0
   41.9300  -15.8200    0.0000 C   0  0
   38.0800  -14.8400    0.0000 F   0  0
   36.1200  -14.8400    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  1  6  1  1
  6  7  1  0
  2  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 12  1  1
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  1
 10 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 21 27  1  0
M  END
> <Source_Id>
C13707
DB01046

> <Synonyms>
RU-0211
 Lubiprostone
Lubiprostone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
RU-0211

> <Canonical_Smiles>
CCCCC(F)(F)[C@@]1(O)CC[C@@H]2[C@H](CCCCCCC(=O)O)C(=O)C[C@H]2O1

> <MMDid>
9607

> <Molecular_Formula>
C20H32F2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.2217814

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   14.7484   -9.7917    0.0000 C   0  0
   14.7484   -8.4470    0.0000 C   0  0
   13.5806  -10.4701    0.0000 N   0  0
   15.9098  -10.4640    0.0000 N   0  0
   13.5806   -7.7806    0.0000 C   0  0
   17.0772   -8.4470    0.0000 N   0  0
   12.4317   -9.7917    0.0000 C   0  0
   17.0772   -9.7917    0.0000 C   0  0
   12.4317   -8.4470    0.0000 N   0  0
   13.5806   -6.4481    0.0000 O   0  0
   11.2764  -10.4457    0.0000 O   0  0
   11.2807   -7.7839    0.0000 C   0  0
   13.5760  -11.8206    0.0000 C   0  0
   12.4041  -12.4918    0.0000 C   0  0
   12.3992  -13.8422    0.0000 C   0  0
   11.2368  -11.8123    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
  1  2  2  0
  3 13  1  0
  1  3  1  0
 13 14  1  0
  1  4  1  0
 14 15  1  0
  2  5  1  0
 14 16  1  0
M  END
> <Source_Id>
C13708
3-ISOBUTHYL-1-METHYLXANTHINE

> <Synonyms>
IBMX
 3-Isobutyl-1-methyxanthine
3-isobuthyl-1-methylxanthine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
IBMX

> <Canonical_Smiles>
CC(C)CN1C(=O)N(C)C(=O)c2[nH]cnc12

> <MMDid>
9608

> <Molecular_Formula>
C10H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.111676

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   15.2930  -10.1093    0.0000 C   0  0
   15.2930   -8.7595    0.0000 C   0  0
   14.1208  -10.7902    0.0000 N   0  0
   16.4585  -10.7841    0.0000 N   0  0
   14.1208   -8.0906    0.0000 C   0  0
   17.6303   -8.7595    0.0000 N   0  0
   12.9674  -10.1093    0.0000 C   0  0
   17.6303  -10.1093    0.0000 C   0  0
   12.9674   -8.7595    0.0000 N   0  0
   14.1208   -6.7531    0.0000 O   0  0
   11.8078  -10.7657    0.0000 O   0  0
   11.8121   -8.0939    0.0000 C   0  0
   11.8109   -6.7607    0.0000 C   0  0
   10.6556   -6.0952    0.0000 C   0  0
   14.1626  -12.1457    0.0000 C   0  0
   12.9863  -12.8194    0.0000 C   0  0
   12.9816  -14.1750    0.0000 C   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  7 11  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
  1  2  2  0
 12 13  1  0
  1  3  1  0
 13 14  1  0
  1  4  1  0
  3 15  1  0
  2  5  1  0
 15 16  1  0
  2  6  1  0
 16 17  1  0
M  END
> <Source_Id>
C13709

> <Synonyms>
CPX
 8-Cyclopentyl-1,3-dipropylxanthine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CPX

> <Canonical_Smiles>
CCCN1C(=O)N(CCC)c2nc[nH]c2C1=O

> <MMDid>
9609

> <Molecular_Formula>
C11H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.127326

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   14.1957   -9.4414    0.0000 C   0  0
   14.6310   -8.1121    0.0000 O   0  0
   13.4964   -7.2871    0.0000 N   0  0
   12.3620   -8.1121    0.0000 C   0  0
   12.7972   -9.4414    0.0000 C   0  0
   11.0313   -7.6817    0.0000 O   0  0
   15.0072  -10.5610    0.0000 C   0  0
   14.4451  -11.8201    0.0000 C   0  0
   15.2668  -12.9536    0.0000 C   0  0
   16.6593  -12.8087    0.0000 N   0  0
   17.2215  -11.5495    0.0000 C   0  0
   16.3997  -10.4161    0.0000 C   0  0
  1  2  1  0
  4  6  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
M  END
> <Source_Id>
C13710

> <Synonyms>
4-PIOL
 5-(4-Piperidyl)isoxazol-3-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-PIOL

> <Canonical_Smiles>
O=C1NOC(=C1)C2CCNCC2

> <MMDid>
9610

> <Molecular_Formula>
C8H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.089878

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   15.1184  -11.7549    0.0000 S   0  0
   16.2507  -10.9387    0.0000 N   0  0
   15.8162   -9.6051    0.0000 C   0  0
   13.9862  -10.9387    0.0000 C   0  0
   14.4206   -9.6051    0.0000 C   0  0
   13.4829   -8.5622    0.0000 C   0  0
   12.1108   -8.8528    0.0000 C   0  0
   11.6765  -10.1862    0.0000 N   0  0
   12.6141  -11.2291    0.0000 C   0  0
   16.6360   -8.4758    0.0000 O   0  0
  2  3  2  0
  3  5  1  0
  4  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1  2  1  0
  3 10  1  0
M  END
> <Source_Id>
C13711

> <Synonyms>
Thio-THIP
 Thio-4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thio-THIP

> <Canonical_Smiles>
Oc1nsc2CNCCc12

> <MMDid>
9611

> <Molecular_Formula>
C6H8N2OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.035734

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   15.2970  -11.1652    0.0000 C   0  0  2  0  0  0
   14.1105  -10.4911    0.0000 C   0  0  1  0  0  0
   16.4715  -10.4789    0.0000 C   0  0  1  0  0  0
   15.3191  -12.5126    0.0000 C   0  0
   12.9482  -11.1774    0.0000 C   0  0  2  0  0  0
   14.1041   -9.1316    0.0000 C   0  0
   16.4715   -9.1192    0.0000 C   0  0  2  0  0  0
   18.8326  -10.4853    0.0000 C   0  0
   14.1227  -13.1925    0.0000 C   0  0
   12.9482  -12.5249    0.0000 C   0  0  1  0  0  0
   11.7802  -10.5101    0.0000 C   0  0
   12.9296   -9.6136    0.0000 C   0  0
   15.2846   -8.4456    0.0000 C   0  0
   17.6644   -8.4392    0.0000 C   0  0  2  0  0  0
   18.8388   -9.1252    0.0000 C   0  0
   11.7802  -13.2047    0.0000 C   0  0
   10.6305  -11.1774    0.0000 C   0  0
   17.6644   -7.1041    0.0000 C   0  0
   10.6305  -12.5249    0.0000 C   0  0  1  0  0  0
   18.8202   -6.4490    0.0000 C   0  0
   16.4589   -7.7541    0.0000 C   0  0
    9.4703  -13.1867    0.0000 O   0  0
   16.5108   -6.4320    0.0000 O   0  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
 19 22  1  6
  3  7  1  0
 18 23  2  0
M  END
> <Source_Id>
C13712
HMDB01449

> <Synonyms>
3-alpha-Hydroxy-5-alpha-pregnan-20-one
 3-alpha-OH DHP
Allopregnanolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-alpha-Hydroxy-5-alpha-pregnan-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
9612

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   14.7488  -11.1645    0.0000 C   0  0  2  0  0  0
   13.5135  -10.4893    0.0000 C   0  0  1  0  0  0
   15.9250  -10.4771    0.0000 C   0  0  1  0  0  0
   14.7240  -12.5142    0.0000 C   0  0
   12.3962  -11.1767    0.0000 C   0  0  2  0  0  0
   13.5540   -9.1276    0.0000 C   0  0
   15.9250   -9.1150    0.0000 C   0  0  2  0  0  0
   18.2903  -10.4835    0.0000 C   0  0
   13.5726  -13.1950    0.0000 C   0  0
   12.3962  -12.5264    0.0000 C   0  0  1  0  0  0
   11.2262  -10.5081    0.0000 C   0  0
   12.4242   -9.6104    0.0000 C   0  0
   14.7364   -8.4402    0.0000 C   0  0
   17.1201   -8.4340    0.0000 C   0  0  2  0  0  0
   18.2965   -9.1212    0.0000 C   0  0
   11.2262  -13.2074    0.0000 C   0  0
   10.0746  -11.1767    0.0000 C   0  0
   17.1201   -7.0967    0.0000 C   0  0
   10.0746  -12.5264    0.0000 C   0  0  1  0  0  0
   18.2779   -6.4404    0.0000 C   0  0
   15.9126   -7.7478    0.0000 C   0  0
    8.9123  -13.1893    0.0000 O   0  0
   15.9646   -6.4235    0.0000 O   0  0
   19.4252   -7.1149    0.0000 O   0  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
 19 22  1  6
  3  7  1  0
 18 23  2  0
  3  8  1  1
 20 24  1  0
M  END
> <Source_Id>
C13713
HMDB00879

> <Synonyms>
5-alpha-THDOC
 Allotetrahydrodeoxycorticosterone
Tetrahydrodeoxycorticosterone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-alpha-THDOC

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@H]23

> <MMDid>
9613

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   13.8116  -11.8984    0.0000 C   0  0
   14.2472  -10.5682    0.0000 C   0  0
   13.1118   -9.7426    0.0000 C   0  0
   11.9766  -10.5682    0.0000 O   0  0
   12.4120  -11.8984    0.0000 C   0  0
   14.9356   -9.3466    0.0000 C   0  0
   16.3350   -9.3320    0.0000 C   0  0
   13.1118   -8.3430    0.0000 O   0  0
   15.2325  -11.5520    0.0000 C   0  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  1  2  1  0
  6  7  1  0
  2  3  1  0
  3  8  2  0
  3  4  1  0
  2  9  1  0
M  END
> <Source_Id>
C13714

> <Synonyms>
alpha-EMGBL
 2-Ethyl-2-methyl-4-butyrolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-EMGBL

> <Canonical_Smiles>
CCC1(C)CCOC1=O

> <MMDid>
9614

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   10.6374   -8.9550    0.0000 C   0  0
    9.9300  -10.1648    0.0000 C   0  0
   10.6240  -11.3824    0.0000 C   0  0
   12.0255  -11.3902    0.0000 C   0  0
   12.0389   -8.9628    0.0000 C   0  0
   12.7308  -10.1796    0.0000 C   0  0
   14.1466   -7.7642    0.0000 C   0  0
   12.7468   -7.7550    0.0000 C   0  0
   14.8387   -8.9811    0.0000 C   0  0
   14.1272  -10.1831    0.0000 C   0  0
   14.8125  -11.4002    0.0000 C   0  0
   16.2091  -11.3685    0.0000 C   0  0
   16.9205  -10.1665    0.0000 C   0  0
   16.2352   -8.9496    0.0000 C   0  0
   18.3212  -10.1816    0.0000 C   0  0
   19.0085  -11.4023    0.0000 C   0  0
   19.0347   -8.9761    0.0000 C   0  0
   16.8964  -12.5892    0.0000 O   0  0
   14.0990  -12.6056    0.0000 O   0  0
   10.9982   -7.5966    0.0000 C   0  0
    9.2790   -8.5870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  2  0
 13 15  1  0
  6 10  1  0
 15 16  1  0
  9  7  1  0
 15 17  1  0
  7  8  2  0
 12 18  2  0
  8  5  1  0
 11 19  2  0
  4  6  1  0
  1 20  1  0
  5  1  1  0
  1 21  1  0
M  END
> <Source_Id>
C13715

> <Synonyms>
Miltirone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Miltirone

> <Canonical_Smiles>
CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O

> <MMDid>
9615

> <Molecular_Formula>
C19H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.16198

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   12.8536   -7.2999    0.0000 N   0  0
   11.7174   -8.1213    0.0000 C   0  0
   13.9831   -8.1213    0.0000 C   0  0
   12.1526   -9.4573    0.0000 N   0  0
   13.5498   -9.4516    0.0000 C   0  0
   14.4354  -10.5450    0.0000 C   0  0
   14.1391  -11.9148    0.0000 N   0  0
   12.8786  -12.5281    0.0000 C   0  0
   10.3966  -12.6570    0.0000 S   0  0
   11.6061  -11.9315    0.0000 C   0  0
   11.2877  -10.5565    0.0000 C   0  0
    9.8809  -10.4368    0.0000 C   0  0
    9.3346  -11.7383    0.0000 C   0  0
   15.3076   -7.6918    0.0000 C   0  0
   16.3417   -8.6240    0.0000 O   0  0
   17.6660   -8.1947    0.0000 C   0  0
   18.7002   -9.1269    0.0000 C   0  0
   17.9564   -6.8329    0.0000 C   0  0
   19.0065   -7.8273    0.0000 C   0  0
   15.2342  -12.7743    0.0000 C   0  0
   12.8887  -13.9204    0.0000 O   0  0
   15.6594   -6.3364    0.0000 O   0  0
  4  5  1  0
  1  2  2  0
  5  6  1  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  4 11  1  0
  3 14  1  0
  5  3  2  0
 14 15  1  0
  6  7  1  0
 15 16  1  0
  3  1  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
 10  8  1  0
 16 19  1  0
 10 11  2  0
  7 20  1  0
  2  4  1  0
  8 21  2  0
 14 22  2  0
M  END
> <Source_Id>
C13716

> <Synonyms>
Ro 19-4603
 RO19-4603

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ro 19-4603

> <Canonical_Smiles>
CN1Cc2c(ncn2c3ccsc3C1=O)C(=O)OC(C)(C)C

> <MMDid>
9616

> <Molecular_Formula>
C15H17N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.099063

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   15.0532  -10.3479    0.0000 C   0  0
   15.4884   -9.0192    0.0000 C   0  0
   14.3542   -8.1942    0.0000 O   0  0
   13.2202   -9.0192    0.0000 C   0  0
   13.6552  -10.3479    0.0000 C   0  0
   11.8618   -8.6462    0.0000 O   0  0
   15.0858  -11.7459    0.0000 C   0  0
   16.4479  -10.3424    0.0000 C   0  0
   16.4346  -12.1060    0.0000 C   0  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  1  8  1  0
  3  4  1  0
  7  9  1  0
M  END
> <Source_Id>
C13717

> <Synonyms>
beta-EMGBL
 beta-Ethyl-beta-methyl-gamma-butyrolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-EMGBL

> <Canonical_Smiles>
CCC1(C)COC(=O)C1

> <MMDid>
9617

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910582D

 19 23  0  0  0  0            999 V2000
   11.8996   -9.9160    0.0000 C   0  0
   11.8932  -11.2083    0.0000 C   0  0
   13.0091  -11.8601    0.0000 C   0  0  1  0  0  0
   13.0221   -9.2755    0.0000 C   0  0  2  0  0  0
   14.1381   -9.9273    0.0000 C   0  0
   14.1248  -11.2143    0.0000 C   0  0
   15.2327  -11.8692    0.0000 C   0  0  1  0  0  0
   16.3540  -11.2372    0.0000 C   0  0
   16.3207   -9.9501    0.0000 C   0  0
   15.2592   -9.2952    0.0000 C   0  0  1  0  0  0
   10.7705  -10.5622    0.0000 O   0  0
   17.4463   -9.3156    0.0000 Cl  0  0
   17.4665  -11.8949    0.0000 Cl  0  0
   14.3342   -8.3691    0.0000 C   0  0
   13.6943   -7.2462    0.0000 Cl  0  0
   14.6671   -7.1159    0.0000 Cl  0  0
   13.4661  -10.5034    0.0000 C   0  0
   15.2219  -13.1599    0.0000 Cl  0  0
   15.2479   -7.9971    0.0000 Cl  0  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  2 11  1  0
  1  2  1  0
  9 12  1  0
  2  3  1  0
  8 13  1  0
  3  6  1  0
 10 14  1  0
  7 14  1  0
  5  4  1  0
 14 15  1  0
  4  1  1  0
 14 16  1  0
  5  6  1  0
  3 17  1  1
  4 17  1  1
  6  7  1  0
  7 18  1  1
  7  8  1  0
 10 19  1  1
M  END
> <Source_Id>
C13718

> <Synonyms>
Dieldrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dieldrin

> <Canonical_Smiles>
ClC1=C(Cl)[C@]2(Cl)C3[C@H]4C[C@H](C5OC45)C3[C@]1(Cl)C2(Cl)Cl

> <MMDid>
9618

> <Molecular_Formula>
C12H8Cl6O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.87063126

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   29.9805  -16.2596    0.0000 C   0  0
   29.9805  -17.6618    0.0000 C   0  0
   31.1949  -18.3630    0.0000 C   0  0
   32.4093  -17.6618    0.0000 C   0  0
   32.4093  -16.2596    0.0000 C   0  0
   31.1949  -15.5585    0.0000 C   0  0
   33.7429  -18.0951    0.0000 N   0  0
   34.5672  -16.9607    0.0000 C   0  0
   33.7429  -15.8263    0.0000 N   0  0
   35.9401  -16.9607    0.0000 N   0  0
   28.7662  -18.3630    0.0000 C   0  0
   27.5688  -17.6715    0.0000 C   0  0
   28.7661  -19.7650    0.0000 O   0  0
   36.6412  -15.7464    0.0000 C   0  0
   38.0433  -15.7464    0.0000 O   0  0
   35.9497  -14.5490    0.0000 O   0  0
   38.7349  -14.5489    0.0000 C   0  0
   27.5959  -16.2621    0.0000 S   0  0
   26.2663  -15.7971    0.0000 C   0  0
   25.4131  -16.9179    0.0000 C   0  0
   26.2155  -18.0756    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 12 21  2  0
M  END
> <Source_Id>
C13719

> <Synonyms>
Nocodazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nocodazole

> <Canonical_Smiles>
COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3

> <MMDid>
9619

> <Molecular_Formula>
C14H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.052113

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   13.8306  -11.9179    0.0000 C   0  0
   14.2662  -10.5876    0.0000 C   0  0
   13.1309   -9.7620    0.0000 C   0  0
   11.9956  -10.5876    0.0000 S   0  0
   12.4311  -11.9179    0.0000 C   0  0
   14.9545   -9.3662    0.0000 C   0  0
   16.3540   -9.3981    0.0000 C   0  0
   13.1309   -8.3625    0.0000 O   0  0
   15.2513  -11.5715    0.0000 C   0  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  1  2  1  0
  6  7  1  0
  2  3  1  0
  3  8  2  0
  3  4  1  0
  2  9  1  0
M  END
> <Source_Id>
C13720

> <Synonyms>
alpha-EMTBL
 alpha-Ethyl-alpha-methyl-thiobutyrolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-EMTBL

> <Canonical_Smiles>
CCC1(C)CCSC1=O

> <MMDid>
9620

> <Molecular_Formula>
C7H12OS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.060886

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   12.7190   -8.7295    0.0000 C   0  0
   13.9294   -8.0216    0.0000 C   0  0
   13.9216   -6.6195    0.0000 C   0  0
   12.7034   -5.9250    0.0000 C   0  0
   11.4929   -6.6329    0.0000 C   0  0
   11.5007   -8.0352    0.0000 C   0  0
   12.7190  -11.5327    0.0000 C   0  0
   11.5016  -12.2263    0.0000 C   0  0
   11.4936  -13.6277    0.0000 C   0  0
   12.7030  -14.3352    0.0000 C   0  0
   13.9206  -13.6415    0.0000 C   0  0
   13.9286  -12.2403    0.0000 C   0  0
   14.1277  -10.1311    0.0000 C   0  0
   14.8214  -11.3415    0.0000 C   0  0
   16.2165  -11.3460    0.0000 C   0  0
   16.9179  -10.1399    0.0000 C   0  0
   16.2243   -8.9295    0.0000 C   0  0
   14.8292   -8.9251    0.0000 C   0  0
    9.9230  -10.1311    0.0000 N   0  0
   11.3245  -10.1311    0.0000 C   0  0
   12.7261  -10.1311    0.0000 B   0  5
   18.3537  -10.1311    0.0000 Na  0  3
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3  4  2  0
  4  5  1  0
 19 20  3  0
  7  8  2  0
 20 21  1  0
 21  7  1  0
 21 13  1  0
 21  1  1  0
  8  9  1  0
M  CHG  2  21  -1  22   1
M  END
> <Source_Id>
C13721

> <Synonyms>
Cyanotriphenylborate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanotriphenylborate

> <Canonical_Smiles>
[Na+].N#C[B-](c1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
9621

> <Molecular_Formula>
C19H15BNNa

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.123156

$$$$

  SciTegic01210910582D

 45 48  0  0  0  0            999 V2000
   12.1183  -11.0312    0.0000 C   0  0  1  0  0  0
   10.7534  -11.3002    0.0000 O   0  0
   10.3077  -12.6255    0.0000 C   0  0  1  0  0  0
   11.2325  -13.6744    0.0000 C   0  0  2  0  0  0
   12.6032  -13.3980    0.0000 C   0  0  1  0  0  0
   13.0492  -12.0726    0.0000 C   0  0  1  0  0  0
    8.9369  -12.9020    0.0000 C   0  0
   13.5280  -14.4469    0.0000 O   0  0
   10.7865  -14.9998    0.0000 O   0  0
    8.0120  -11.8531    0.0000 O   0  0
    9.4157  -15.2762    0.0000 P   0  0
    8.0571  -15.6316    0.0000 O   0  0
   14.8988  -14.1703    0.0000 P   0  0
   16.2451  -13.8025    0.0000 O   0  0
   14.4188  -11.7915    0.0000 O   0  0
   16.1605   -6.8689    0.0000 N   0  0
   17.2220   -7.6079    0.0000 C   0  0
   14.8701   -7.2857    0.0000 C   0  0  2  0  0  0
   16.6414   -5.4671    0.0000 C   0  0
   18.4594   -6.6989    0.0000 C   0  0
   17.3626   -9.0333    0.0000 N   0  0
   13.7266   -6.4292    0.0000 O   0  0
   14.4363   -8.5406    0.0000 C   0  0  1  0  0  0
   18.0961   -5.4731    0.0000 N   0  0
   19.7206   -7.2504    0.0000 C   0  0
   18.6884   -9.6255    0.0000 C   0  0
   12.6119   -7.2268    0.0000 C   0  0  1  0  0  0
   13.0463   -8.5406    0.0000 C   0  0  1  0  0  0
   15.2454   -9.6841    0.0000 O   0  0
   19.8848   -8.7399    0.0000 N   0  0
   20.8349   -6.4232    0.0000 N   0  0
   11.2866   -6.7987    0.0000 C   0  0
   12.6002   -9.8659    0.0000 O   0  0
    9.0432  -13.9214    0.0000 O   0  0
    9.7671  -16.6300    0.0000 O   0  0
   14.5304  -12.8084    0.0000 O   0  0
   15.2542  -15.5248    0.0000 O   0  0
    8.4579  -10.5277    0.0000 C   0  0
    7.5333   -9.4789    0.0000 O   0  0
    9.8286  -10.2514    0.0000 C   0  0
   10.8942   -5.4227    0.0000 O   0  0
   16.7067  -10.9667    0.0000 P   0  0
   17.5933  -10.0800    0.0000 O   0  0
   15.7267  -11.9467    0.0000 O   0  0
   17.6867  -11.9467    0.0000 O   0  0
  6  1  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
  1  2  1  0
  6 15  1  6
  3  7  1  1
  2  3  1  0
 16 17  1  0
 18 16  1  1
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  1  6
 25 30  2  0
 25 31  1  0
 27 32  1  1
 28 33  1  6
 20 24  1  0
 26 30  1  0
 27 28  1  0
  1 33  1  6
  5  8  1  1
 11 34  1  0
  3  4  1  0
 11 35  1  0
  4  9  1  6
 13 36  1  0
  4  5  1  0
 13 37  1  0
  7 10  1  0
 10 38  1  0
  5  6  1  0
 38 39  2  0
  9 11  1  0
 38 40  1  0
 32 41  1  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
M  END
> <Source_Id>
C13722

> <Synonyms>
Adenophostin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenophostin B

> <Canonical_Smiles>
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
9622

> <Molecular_Formula>
C18H28N5O19P3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.059141

$$$$

  SciTegic01210910582D

 38 39  0  0  0  0            999 V2000
   13.1221  -11.4532    0.0000 C   0  0
   12.4153  -10.2372    0.0000 C   0  0
   11.0089  -10.2415    0.0000 C   0  0
   10.3094  -11.4616    0.0000 C   0  0
   11.0162  -12.6776    0.0000 C   0  0
   12.4226  -12.6733    0.0000 C   0  0
   14.5218  -11.4489    0.0000 C   0  0
   14.5077  -10.0464    0.0000 C   0  0
   15.9145  -11.4460    0.0000 C   0  0
   16.6131  -12.6508    0.0000 C   0  0
   18.0058  -12.6479    0.0000 C   0  0
   18.6996  -11.4404    0.0000 C   0  0
   18.0009  -10.2359    0.0000 C   0  0
   16.6082  -10.2386    0.0000 C   0  0
   15.7153   -9.3330    0.0000 C   0  0
   15.7477   -7.9304    0.0000 C   0  0
   14.5260   -7.2414    0.0000 C   0  0
   13.3186   -7.9549    0.0000 C   0  0
   13.2860   -9.3574    0.0000 C   0  0
   14.5120   -5.8418    0.0000 N   0  3
   20.0992  -11.4376    0.0000 S   0  0
   15.9159  -13.8643    0.0000 S   0  0
    8.9097  -11.4659    0.0000 N   0  0
    8.2062  -10.2559    0.0000 C   0  0
    8.2135  -12.6801    0.0000 C   0  0
    6.8138  -12.6844    0.0000 C   0  0
    6.8065  -10.2601    0.0000 C   0  0
   15.7170   -5.1299    0.0000 C   0  0
   13.2928   -5.1543    0.0000 C   0  0
   15.7496   -3.7302    0.0000 C   0  0
   13.2787   -3.7547    0.0000 C   0  0
   20.0923  -10.0323    0.0000 O   0  0
   21.4989  -11.4320    0.0000 O   0  5
   20.0923  -12.8316    0.0000 O   0  0
   14.6986  -13.1638    0.0000 O   0  0
   17.1233  -14.5635    0.0000 O   0  0
   15.2075  -15.0724    0.0000 O   0  5
   13.3342  -16.5428    0.0000 Na  0  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  7  9  1  0
 17 20  2  0
  2  3  1  0
 12 21  1  0
  3  4  2  0
 10 22  1  0
  4  5  1  0
  4 23  1  0
  5  6  2  0
 23 24  1  0
  6  1  1  0
 23 25  1  0
  9 10  2  0
 25 26  1  0
 10 11  1  0
 24 27  1  0
 11 12  2  0
 20 28  1  0
 12 13  1  0
 20 29  1  0
 13 14  2  0
 28 30  1  0
 14  9  1  0
 29 31  1  0
 21 32  2  0
  1  7  1  0
 21 33  1  0
 21 34  2  0
  7  8  2  0
 22 35  2  0
  1  2  2  0
 22 36  2  0
  8 15  1  0
 22 37  1  0
 15 16  2  0
M  CHG  4  20   1  33  -1  37  -1  38   1
M  END
> <Source_Id>
C13725

> <Synonyms>
Patent blue

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patent blue

> <Canonical_Smiles>
[Na+].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
9623

> <Molecular_Formula>
C27H31N2NaO6S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.152125

$$$$

  SciTegic01210910582D

 42 45  0  0  0  0            999 V2000
   12.3735  -10.6710    0.0000 C   0  0  1  0  0  0
   11.0117  -10.9394    0.0000 O   0  0
   10.5668  -12.2618    0.0000 C   0  0  1  0  0  0
   11.4896  -13.3084    0.0000 C   0  0  2  0  0  0
   12.8573  -13.0326    0.0000 C   0  0  1  0  0  0
   13.3023  -11.7101    0.0000 C   0  0  1  0  0  0
    9.1990  -12.5379    0.0000 C   0  0
   13.7802  -14.0792    0.0000 O   0  0
   11.0447  -14.6309    0.0000 O   0  0
    8.2762  -11.4913    0.0000 O   0  0
    9.6769  -14.9067    0.0000 P   0  0
    8.3211  -15.2615    0.0000 O   0  0
   15.1479  -13.8033    0.0000 P   0  0
   16.4913  -13.4363    0.0000 O   0  0
   14.6691  -11.4296    0.0000 O   0  0
   16.3137   -6.4246    0.0000 N   0  0
   17.3730   -7.1622    0.0000 C   0  0
   15.0263   -6.8404    0.0000 C   0  0  2  0  0  0
   16.7937   -5.0261    0.0000 C   0  0
   18.6076   -6.2550    0.0000 C   0  0
   17.5133   -8.5843    0.0000 N   0  0
   13.8852   -5.9858    0.0000 O   0  0
   14.5933   -8.0926    0.0000 C   0  0  1  0  0  0
   18.2451   -5.0319    0.0000 N   0  0
   19.8662   -6.8052    0.0000 C   0  0
   18.8362   -9.1752    0.0000 C   0  0
   12.7730   -6.7817    0.0000 C   0  0  1  0  0  0
   13.2063   -8.0926    0.0000 C   0  0  1  0  0  0
   15.4007   -9.2339    0.0000 O   0  0
   20.0300   -8.2917    0.0000 N   0  0
   20.9780   -5.9801    0.0000 N   0  0
   11.4505   -6.3547    0.0000 C   0  0
   12.7612   -9.4151    0.0000 O   0  0
    9.3051  -13.5550    0.0000 O   0  0
   10.0273  -16.2577    0.0000 O   0  0
   14.7804  -12.4443    0.0000 O   0  0
   15.5026  -15.1548    0.0000 O   0  0
   10.9195   -5.1331    0.0000 O   0  0
   16.8926  -10.6862    0.0000 P   0  0
   17.7326   -9.8462    0.0000 O   0  0
   15.9127  -11.6662    0.0000 O   0  0
   17.8726  -11.6662    0.0000 O   0  0
  7 10  1  0
  5  6  1  0
  9 11  1  0
  6  1  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
  1  2  1  0
  6 15  1  6
  3  7  1  1
  2  3  1  0
 16 17  1  0
 18 16  1  1
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  1  6
 25 30  2  0
 25 31  1  0
 27 32  1  1
 28 33  1  6
 20 24  1  0
 26 30  1  0
 27 28  1  0
  1 33  1  6
  5  8  1  1
 11 34  1  0
  3  4  1  0
 11 35  1  0
  4  9  1  6
 13 36  1  0
  4  5  1  0
 13 37  1  0
 32 38  1  0
 29 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
M  END
> <Source_Id>
C13727

> <Synonyms>
Adenophostin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenophostin A

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]4O)[C@H]3OP(=O)(O)O

> <MMDid>
9624

> <Molecular_Formula>
C16H26N5O18P3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
669.048576

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   21.6066  -17.8080    0.0000 C   0  0
   21.6066  -19.2084    0.0000 C   0  0
   22.8222  -19.9086    0.0000 N   0  0
   24.0307  -19.2084    0.0000 C   0  0
   24.0307  -17.8080    0.0000 C   0  0
   22.8222  -17.1079    0.0000 C   0  0
   22.8241  -15.7076    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
M  END
> <Source_Id>
C13728

> <Synonyms>
4-Aminopyridine
 4-AP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Aminopyridine

> <Canonical_Smiles>
Nc1ccncc1

> <MMDid>
9625

> <Molecular_Formula>
C5H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.053098

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   20.7002  -18.7440    0.0000 C   0  0
   21.9108  -18.0431    0.0000 N   0  0
   23.1215  -18.7440    0.0000 C   0  0
   24.3321  -18.0431    0.0000 N   0  0
   25.5427  -18.7440    0.0000 C   0  0
   26.7532  -18.0431    0.0000 C   0  0
   19.4879  -18.0460    0.0000 C   0  0
   18.2772  -18.7469    0.0000 C   0  0
   18.2789  -20.1458    0.0000 N   0  0
   19.4913  -20.8438    0.0000 C   0  0
   20.7019  -20.1429    0.0000 C   0  0
   23.1215  -20.1458    0.0000 N   0  0
   25.5427  -20.1458    0.0000 C   0  0
   26.0453  -16.8253    0.0000 C   0  0
   27.4470  -19.2537    0.0000 C   0  0
   27.9729  -17.3522    0.0000 C   0  0
   21.9037  -20.8395    0.0000 C   0  0
   20.6861  -21.5335    0.0000 N   0  0
   32.1460  -19.4520    0.0000 O   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  3 12  1  0
  5  6  1  0
  5 13  1  0
  2  3  2  0
  6 14  1  0
  6 15  1  0
  3  4  1  0
  6 16  1  0
  1  2  1  0
 12 17  1  0
  4  5  1  0
 17 18  3  0
  1  7  2  0
M  END
> <Source_Id>
C13729

> <Synonyms>
Pinacidil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinacidil

> <Canonical_Smiles>
O.CC(N\C(=N\c1ccncc1)\NC#N)C(C)(C)C

> <MMDid>
9626

> <Molecular_Formula>
C13H21N5O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.17461

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   11.7175   -9.4201    0.0000 C   0  0
   10.5020   -8.7204    0.0000 C   0  0
    9.2882   -9.4233    0.0000 C   0  0
    9.2901  -10.8259    0.0000 C   0  0
   10.5057  -11.5256    0.0000 C   0  0
   11.7194  -10.8227    0.0000 C   0  0
   14.1417   -9.4342    0.0000 C   0  0  1  0  0  0
   14.1417  -10.8335    0.0000 C   0  0
   15.3565  -11.5332    0.0000 C   0  0
   15.3565   -8.7345    0.0000 C   0  0
   16.5642   -9.4342    0.0000 C   0  0  1  0  0  0
   16.5583  -10.8335    0.0000 C   0  0  2  0  0  0
   17.7671  -11.5384    0.0000 C   0  0
   18.9819  -10.8439    0.0000 N   0  0
   18.9879   -9.4445    0.0000 C   0  0  1  0  0  0
   17.7790   -8.7397    0.0000 C   0  0
   12.9260  -10.1269    0.0000 C   0  0
   20.2027   -8.7501    0.0000 C   0  0
   21.4116   -9.4548    0.0000 O   0  0
   20.2088   -7.3507    0.0000 O   0  0
    8.0792  -11.5273    0.0000 C   0  0
    6.8664  -10.8291    0.0000 O   0  0
    8.0810  -12.9266    0.0000 O   0  0
  2  3  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  6
  3  4  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
  7 17  1  6
 11 10  1  0
 15 18  1  1
 10  7  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
 17  1  1  0
  5  6  2  0
  4 21  1  0
  6  1  1  0
 21 22  1  0
 21 23  2  0
  1  2  2  0
M  END
> <Source_Id>
C13730

> <Synonyms>
LY382884

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
LY382884

> <Canonical_Smiles>
OC(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C(=O)O)CC[C@H]2CN1

> <MMDid>
9627

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   11.1672   -7.3104    0.0000 C   0  0
   11.1672   -8.7105    0.0000 C   0  0
   13.5909   -7.3104    0.0000 C   0  0
   12.3826   -6.6104    0.0000 C   0  0
   13.5909   -8.7105    0.0000 C   0  0
   12.3792   -9.4046    0.0000 C   0  0
   12.3745  -10.8011    0.0000 C   0  0
   13.5814  -11.5034    0.0000 C   0  0
   14.7979   -9.4129    0.0000 C   0  0
   14.7892  -10.8188    0.0000 C   0  0
   16.1238  -11.2616    0.0000 C   0  0
   16.9569  -10.1291    0.0000 C   0  0
   16.1377   -8.9866    0.0000 N   0  0
   16.5483  -12.5956    0.0000 N   0  0
   18.3570  -10.1376    0.0000 O   0  0
   11.1595  -11.4969    0.0000 N   0  0
   15.6052  -13.6303    0.0000 O   0  0
   11.1548  -12.8970    0.0000 O   0  0
    9.9495  -10.7928    0.0000 O   0  0
  3  4  1  0
  4  1  1  0
  1  2  1  0
  2  6  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  5  3  1  0
 11 14  2  0
  5  6  2  0
 12 15  2  0
  6  7  1  0
  7 16  1  0
  7  8  2  0
 14 17  1  0
  8 10  1  0
 16 18  2  0
  9  5  1  0
 16 19  2  0
M  END
> <Source_Id>
C13731

> <Synonyms>
NS-102

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NS-102

> <Canonical_Smiles>
O\N=C/1\C(=O)Nc2c3CCCCc3c(cc12)N(=O)=O

> <MMDid>
9628

> <Molecular_Formula>
C12H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.074957

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   13.0501  -10.8510    0.0000 C   0  0  1  0  0  0
   13.4860   -9.5198    0.0000 C   0  0
   12.3499   -8.6937    0.0000 N   0  0
   11.2139   -9.5198    0.0000 C   0  0  1  0  0  0
   11.6497  -10.8510    0.0000 C   0  0  1  0  0  0
   10.8278  -11.9847    0.0000 C   0  0
   13.8720  -11.9848    0.0000 C   0  0
    9.8816   -9.0890    0.0000 C   0  0
    9.5885   -7.7195    0.0000 O   0  0
    8.7007   -9.7446    0.0000 O   0  0
    9.4350  -11.8399    0.0000 C   0  0
    8.6131  -12.9738    0.0000 O   0  0
    8.5810  -10.7026    0.0000 O   0  0
   13.3008  -13.2635    0.0000 C   0  0
   15.2649  -11.8400    0.0000 C   0  0
   15.6246  -10.4760    0.0000 C   0  0
   16.9759  -10.1083    0.0000 C   0  0
   17.3330   -8.7543    0.0000 C   0  0  2  0  0  0
   18.6844   -8.3864    0.0000 C   0  0
   19.0415   -7.0324    0.0000 O   0  0
   19.6784   -9.3728    0.0000 O   0  0
   16.3390   -7.7679    0.0000 C   0  0
  6 11  1  0
 11 12  1  0
  5  6  1  6
 11 13  2  0
  1  2  1  0
  7 14  1  0
  1  7  1  6
  7 15  2  0
  2  3  1  0
 15 16  1  0
  4  8  1  1
 16 17  2  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  8 10  2  0
 19 21  1  0
  5  1  1  0
 18 22  1  1
M  END
> <Source_Id>
C13732

> <Synonyms>
Domoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Domoic acid

> <Canonical_Smiles>
C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
9629

> <Molecular_Formula>
C15H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.136889

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   15.4399   -9.3653    0.0000 C   0  0
   16.5746   -8.5331    0.0000 C   0  0
   15.8763  -10.6924    0.0000 C   0  0
   14.2290   -8.6556    0.0000 C   0  0
   17.7152   -9.3653    0.0000 N   0  0
   16.5631   -7.1364    0.0000 O   0  0
   17.2732  -10.6924    0.0000 O   0  0
   13.0187   -9.3595    0.0000 C   0  0  1  0  0  0
   11.8080   -8.6612    0.0000 C   0  0
   13.0127  -10.7565    0.0000 N   0  0
   10.5975   -9.3653    0.0000 O   0  0
   11.8022   -7.2644    0.0000 O   0  0
   15.0571  -11.8242    0.0000 C   0  0
   13.6676  -11.6805    0.0000 C   0  0
   15.6277  -13.0994    0.0000 C   0  0
   14.0559  -12.8097    0.0000 C   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  6
  9 11  1  0
  9 12  2  0
  5  7  1  0
  3 13  1  0
  1  2  1  0
 13 14  1  0
  1  3  2  0
 13 15  1  0
  1  4  1  0
 13 16  1  0
M  END
> <Source_Id>
C13733

> <Synonyms>
(S)-ATPA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-ATPA

> <Canonical_Smiles>
CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O

> <MMDid>
9630

> <Molecular_Formula>
C10H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.111008

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
    9.9162   -9.8000    0.0000 O   0  0
   11.1279  -10.4944    0.0000 C   0  0
   12.3396   -9.7929    0.0000 C   0  0
   13.5514  -10.4874    0.0000 C   0  0
   14.7631   -9.7859    0.0000 C   0  0
   15.9749  -10.4803    0.0000 C   0  0
   17.1866   -9.7787    0.0000 P   0  0
   18.3984  -10.4731    0.0000 O   0  0
   11.0843  -11.8975    0.0000 O   0  0
   12.3366   -8.3898    0.0000 N   0  0
   17.1836   -8.3757    0.0000 O   0  0
   18.3984   -9.0701    0.0000 O   0  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  2  9  2  0
  4  5  1  0
  3 10  1  0
  2  3  1  0
  7 11  2  0
  5  6  1  0
  7 12  1  0
M  END
> <Source_Id>
C13734

> <Synonyms>
2-Amino-5-phosphopentanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-5-phosphopentanoic acid

> <Canonical_Smiles>
NC(CCCP(=O)(O)O)C(=O)O

> <MMDid>
9631

> <Molecular_Formula>
C5H12NO5P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.045311

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   24.2169  -17.4854    0.0000 C   0  0
   24.2169  -18.8853    0.0000 C   0  0  1  0  0  0
   25.4320  -19.5852    0.0000 C   0  0
   26.6401  -18.8853    0.0000 C   0  0
   26.6401  -17.4854    0.0000 N   0  0
   25.4320  -16.7856    0.0000 C   0  0  2  0  0  0
   25.3873  -15.3857    0.0000 C   0  0
   23.0050  -19.5857    0.0000 C   0  0
   21.7924  -18.8865    0.0000 P   0  0
   24.1758  -14.6843    0.0000 O   0  0
   26.6004  -14.6873    0.0000 O   0  0
   21.7917  -17.4866    0.0000 O   0  0
   20.5804  -19.5871    0.0000 O   0  0
   20.5760  -18.1853    0.0000 O   0  0
  6  7  1  1
  1  2  1  0
  2  8  1  1
  2  3  1  0
  8  9  1  0
  3  4  1  0
  7 10  1  0
  4  5  1  0
  7 11  2  0
  5  6  1  0
  9 12  1  0
  6  1  1  0
  9 13  2  0
  9 14  1  0
M  END
> <Source_Id>
C13735

> <Synonyms>
Selfotel

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Selfotel

> <Canonical_Smiles>
OC(=O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1

> <MMDid>
9632

> <Molecular_Formula>
C7H14NO5P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.060961

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
   24.5248  -18.7456    0.0000 C   0  0
   24.5248  -20.1058    0.0000 C   0  0
   25.7055  -20.7858    0.0000 C   0  0
   26.8792  -20.1058    0.0000 C   0  0
   26.8792  -18.7456    0.0000 C   0  0
   25.7055  -18.0656    0.0000 C   0  0
   23.5563  -21.0675    0.0000 C   0  0
   24.9163  -21.0675    0.0000 C   0  0
   26.2284  -21.4178    0.0000 C   0  0
   28.1860  -20.4561    0.0000 C   0  0
   23.2060  -20.4561    0.0000 C   0  0
   25.7073  -16.7056    0.0000 N   0  0
   24.9096  -19.4326    0.0000 C   0  0
  2  7  1  0
  1  2  1  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  9  4  1  0
  3  4  1  0
  4 10  1  0
  4  5  1  0
  2 11  1  0
  5  6  1  0
  6 12  1  0
  6  1  1  0
  8 13  1  0
  6 13  1  0
M  END
> <Source_Id>
C13736
DB01043

> <Synonyms>
Memantine
Memantine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Memantine

> <Canonical_Smiles>
CC12CC3CC(C)(C1)CC(N)(C3)C2

> <MMDid>
9633

> <Molecular_Formula>
C12H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.167399

$$$$

  SciTegic01210910582D

 17 20  0  0  1  0            999 V2000
   21.0751  -14.8536    0.0000 C   0  0  2  0  0  0
   22.4492  -14.8467    0.0000 C   0  0
   21.7919  -17.8729    0.0000 C   0  0  2  0  0  0
   20.5400  -17.2874    0.0000 C   0  0
   20.2242  -15.9459    0.0000 C   0  0
   18.9046  -15.5487    0.0000 C   0  0
   17.9008  -16.4929    0.0000 C   0  0
   18.2167  -17.8343    0.0000 C   0  0
   19.5361  -18.2315    0.0000 C   0  0
   23.3200  -15.9178    0.0000 C   0  0
   23.0310  -17.2685    0.0000 C   0  0
   24.0561  -18.1940    0.0000 C   0  0
   25.3702  -17.7692    0.0000 C   0  0
   25.6592  -16.4185    0.0000 C   0  0
   24.6341  -15.4930    0.0000 C   0  0
   21.7790  -16.4904    0.0000 N   0  0
   21.7592  -19.2532    0.0000 C   0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1  2  1  0
  2 10  1  0
  1  5  1  0
 11  3  1  0
  4  3  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4  5  2  0
  3 16  1  6
  1 16  1  6
  5  6  1  0
  3 17  1  0
M  END
> <Source_Id>
C13737

> <Synonyms>
Dizocilpine
 MK801

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dizocilpine

> <Canonical_Smiles>
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24

> <MMDid>
9634

> <Molecular_Formula>
C16H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.120449

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   13.6322  -10.3862    0.0000 C   0  0
   12.4012   -9.7357    0.0000 C   0  0
   13.6203  -11.9103    0.0000 N   0  0
   11.2054  -10.4509    0.0000 O   0  0
   12.4247   -8.3521    0.0000 O   0  0
   14.9021   -9.7760    0.0000 C   0  0
   16.0332  -10.5655    0.0000 N   0  0
   17.1340   -9.7337    0.0000 N   0  0
   16.6828   -8.4302    0.0000 N   0  0
   15.3036   -8.4561    0.0000 N   0  0
  2  5  2  0
  1  6  1  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
M  END
> <Source_Id>
C13738

> <Synonyms>
Tet-glycine
 5-Tetrazolyl-glycine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tet-glycine

> <Canonical_Smiles>
NC(C(=O)O)c1nnn[nH]1

> <MMDid>
9635

> <Molecular_Formula>
C3H5N5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.044325

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   13.5963  -10.8826    0.0000 C   0  0  2  0  0  0
   12.3622  -10.2303    0.0000 C   0  0
   13.5843  -12.4103    0.0000 N   0  0
   11.1635  -10.9472    0.0000 O   0  0
   12.3858   -8.8435    0.0000 O   0  0
   14.8693  -10.2707    0.0000 C   0  0
   16.0032  -11.0623    0.0000 C   0  0
   17.1067  -10.2285    0.0000 O   0  0
   16.6543   -8.9216    0.0000 N   0  0
   15.2718   -8.9477    0.0000 C   0  0
   16.0294  -12.4449    0.0000 C   0  0
   14.4379   -7.8445    0.0000 O   0  0
  1  6  1  0
  1  2  1  0
  1  3  1  1
  2  4  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  2  5  2  0
  7 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C13739

> <Synonyms>
(R)-AMAA
 (R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-AMAA

> <Canonical_Smiles>
Cc1onc(O)c1[C@@H](N)C(=O)O

> <MMDid>
9636

> <Molecular_Formula>
C6H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.048408

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
    8.8642  -10.2389    0.0000 P   0  0
    7.4681  -10.2389    0.0000 O   0  0
    8.8584  -11.6351    0.0000 O   0  0
    8.8584   -8.8370    0.0000 O   0  0
    6.0663  -10.2331    0.0000 P   0  0
    6.0605  -11.6292    0.0000 O   0  0
    4.6704  -10.2216    0.0000 O   0  0
    6.0605   -8.8313    0.0000 O   0  0
   18.9616   -9.3403    0.0000 N   0  0
   20.0189  -10.0763    0.0000 C   0  0
   17.6766   -9.7552    0.0000 C   0  0  2  0  0  0
   19.4407   -7.9443    0.0000 C   0  0
   21.2513   -9.1708    0.0000 C   0  0
   20.1590  -11.4958    0.0000 N   0  0
   16.5377   -8.9024    0.0000 O   0  0
   17.2445  -11.0052    0.0000 C   0  0  1  0  0  0
   20.8894   -7.9500    0.0000 N   0  0
   22.5074   -9.7200    0.0000 C   0  0
   21.4793  -12.0857    0.0000 C   0  0
   15.4276   -9.6966    0.0000 C   0  0  1  0  0  0
   15.8601  -11.0052    0.0000 C   0  0  1  0  0  0
   18.0504  -12.1442    0.0000 O   0  0
   22.6710  -11.2037    0.0000 N   0  0
   23.6172   -8.8964    0.0000 N   0  0
   14.1076   -9.2704    0.0000 C   0  0
   15.4158  -12.3252    0.0000 O   0  0
   13.0738  -10.2049    0.0000 O   0  0
   11.6719  -10.2049    0.0000 P   0  0
   11.6662  -11.6009    0.0000 O   0  0
   11.6662   -8.8086    0.0000 O   0  0
   10.2699  -10.2054    0.0000 C   0  0
  5  8  2  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  9 10  1  0
 11  9  1  1
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 18 23  2  0
 18 24  1  0
 20 25  1  1
 21 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 13 17  1  0
 19 23  1  0
 20 21  1  0
  5  7  1  0
 28 31  1  0
 31  1  1  0
M  END
> <Source_Id>
C13740

> <Synonyms>
alpha,beta-Methylene ATP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,beta-Methylene ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
9637

> <Molecular_Formula>
C11H18N5O12P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.016486

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   18.9492   -9.3372    0.0000 N   0  0
   20.0065  -10.0732    0.0000 C   0  0
   17.6642   -9.7521    0.0000 C   0  0  2  0  0  0
   19.4282   -7.9411    0.0000 C   0  0
   21.2388   -9.1677    0.0000 C   0  0
   20.1465  -11.4927    0.0000 N   0  0
   16.5252   -8.8993    0.0000 O   0  0
   17.2320  -11.0021    0.0000 C   0  0  1  0  0  0
   20.8770   -7.9469    0.0000 N   0  0
   22.4950   -9.7169    0.0000 C   0  0
   21.4669  -12.0826    0.0000 C   0  0
   15.4151   -9.6935    0.0000 C   0  0  1  0  0  0
   15.8477  -11.0021    0.0000 C   0  0  1  0  0  0
   18.0379  -12.1410    0.0000 O   0  0
   22.6585  -11.2006    0.0000 N   0  0
   23.6047   -8.8933    0.0000 N   0  0
   14.0951   -9.2672    0.0000 C   0  0
   15.4034  -12.3221    0.0000 O   0  0
   13.0613  -10.2017    0.0000 O   0  0
   11.6595  -10.2017    0.0000 P   0  0
   11.6537  -11.5978    0.0000 O   0  0
   11.6537   -8.8055    0.0000 O   0  0
   10.2575  -10.2023    0.0000 O   0  0
    8.8517  -10.2358    0.0000 P   0  0
    7.4557  -10.2358    0.0000 C   0  0
    8.8460  -11.6320    0.0000 O   0  0
    8.8460   -8.8339    0.0000 O   0  0
    6.0538  -10.2300    0.0000 P   0  0
    6.0481  -11.6260    0.0000 O   0  0
    4.6579  -10.2185    0.0000 O   0  0
    6.0481   -8.8282    0.0000 O   0  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 20 23  1  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 23 24  1  0
M  END
> <Source_Id>
C13741

> <Synonyms>
beta,gamma-Methylene ATP
 AMP-PCP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta,gamma-Methylene ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
9638

> <Molecular_Formula>
C11H18N5O12P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.016486

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   18.9547   -9.3514    0.0000 N   0  0
   20.0118  -10.0874    0.0000 C   0  0
   17.6695   -9.7665    0.0000 C   0  0  2  0  0  0
   19.4336   -7.9553    0.0000 C   0  0
   21.2442   -9.1821    0.0000 C   0  0
   20.1519  -11.5071    0.0000 N   0  0
   16.5305   -8.9134    0.0000 O   0  0
   17.2373  -11.0163    0.0000 C   0  0  1  0  0  0
   20.8823   -7.9613    0.0000 N   0  0
   22.5003   -9.7313    0.0000 C   0  0
   21.4724  -12.0968    0.0000 C   0  0
   15.4206   -9.7079    0.0000 C   0  0  1  0  0  0
   15.8530  -11.0163    0.0000 C   0  0  1  0  0  0
   18.0433  -12.1553    0.0000 O   0  0
   22.6639  -11.2148    0.0000 N   0  0
   23.6101   -8.9075    0.0000 N   0  0
   14.1006   -9.2814    0.0000 C   0  0
   15.4089  -12.3363    0.0000 O   0  0
   13.0666  -10.2161    0.0000 O   0  0
   11.6647  -10.2161    0.0000 P   0  0
   11.6590  -11.6120    0.0000 O   0  0
   11.6590   -8.8199    0.0000 O   0  0
   10.2629  -10.2165    0.0000 O   0  0
    8.8569  -10.2035    0.0000 P   0  0
    7.4609  -10.2035    0.0000 O   0  0
    8.8512  -11.5996    0.0000 O   0  0
    8.8512   -8.8014    0.0000 O   0  0
    6.0590  -10.1975    0.0000 P   0  0
    6.0533  -11.5936    0.0000 O   0  0
    4.6631  -10.2326    0.0000 S   0  0
    6.0533   -8.7959    0.0000 O   0  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 20 23  1  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 23 24  1  0
M  END
> <Source_Id>
C13742

> <Synonyms>
Adenosine 5-O-(3-thiotriphophate)
 ATP-gamma-S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine 5-O-(3-thiotriphophate)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]3O

> <MMDid>
9639

> <Molecular_Formula>
C10H16N5O12P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.972907

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   17.5415   -9.3523    0.0000 N   0  0
   18.5985  -10.0882    0.0000 C   0  0
   16.2565   -9.7674    0.0000 C   0  0  2  0  0  0
   18.0203   -7.9564    0.0000 C   0  0
   19.8307   -9.1831    0.0000 C   0  0
   18.7386  -11.5078    0.0000 N   0  0
   15.1176   -8.9144    0.0000 O   0  0
   15.8243  -11.0171    0.0000 C   0  0  1  0  0  0
   19.4689   -7.9624    0.0000 N   0  0
   21.0868   -9.7322    0.0000 C   0  0
   20.0590  -12.0975    0.0000 C   0  0
   14.0078   -9.7088    0.0000 C   0  0  1  0  0  0
   14.4401  -11.0171    0.0000 C   0  0  1  0  0  0
   16.6302  -12.1559    0.0000 O   0  0
   21.2503  -11.2155    0.0000 N   0  0
   22.1964   -8.9085    0.0000 N   0  0
   12.6880   -9.2824    0.0000 C   0  0
   13.9961  -12.3369    0.0000 O   0  0
   11.6540  -10.2170    0.0000 O   0  0
   10.2523  -10.2170    0.0000 P   0  0
   10.2466  -11.6127    0.0000 O   0  0
   10.2466   -8.8209    0.0000 O   0  0
    8.8507  -10.2173    0.0000 O   0  0
    7.4449  -10.2043    0.0000 P   0  0
    6.0489  -10.2043    0.0000 S   0  0
    7.4858  -11.6002    0.0000 O   0  0
    7.4858   -8.8024    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 20 23  1  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 23 24  1  0
M  END
> <Source_Id>
C13743

> <Synonyms>
Adenosine 5-O-(3-thiodiphophate)
 ADP-gamma-S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adenosine 5-O-(3-thiodiphophate)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]3O

> <MMDid>
9640

> <Molecular_Formula>
C10H15N5O9P2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.006575

$$$$

  SciTegic01210910582D

 47 51  0  0  0  0            999 V2000
    8.8590   -6.4668    0.0000 P   0  0
    7.4603   -6.4668    0.0000 O   0  0
    8.8534   -7.8659    0.0000 O   0  0
    8.8534   -5.0621    0.0000 O   0  0
    6.0554   -6.5077    0.0000 P   0  0
    6.0498   -7.9066    0.0000 O   0  0
    4.6567   -6.4961    0.0000 O   0  0
    6.0498   -5.1030    0.0000 O   0  0
   18.9773   -5.6132    0.0000 N   0  0
   20.0367   -6.3507    0.0000 C   0  0
   17.6895   -6.0289    0.0000 C   0  0  2  0  0  0
   19.4573   -4.2143    0.0000 C   0  0
   21.2716   -5.4433    0.0000 C   0  0
   20.1771   -7.7731    0.0000 N   0  0
   16.5482   -5.1742    0.0000 O   0  0
   17.2566   -7.2815    0.0000 C   0  0  1  0  0  0
   20.9088   -4.2200    0.0000 N   0  0
   22.5301   -5.9937    0.0000 C   0  0
   21.5001   -8.3642    0.0000 C   0  0
   15.4360   -5.9702    0.0000 C   0  0  1  0  0  0
   15.8692   -7.2815    0.0000 C   0  0  1  0  0  0
   18.0642   -8.4227    0.0000 O   0  0
   22.6940   -7.4804    0.0000 N   0  0
   23.6423   -5.1684    0.0000 N   0  0
   14.1133   -5.5431    0.0000 C   0  0
   15.4242   -8.6041    0.0000 O   0  0
   13.0774   -6.4795    0.0000 O   0  0
   11.6725   -6.4795    0.0000 P   0  0
   11.6669   -7.8784    0.0000 O   0  0
   11.6669   -5.0804    0.0000 O   0  0
   10.2678   -6.4800    0.0000 O   0  0
   14.0563   -8.8800    0.0000 C   0  0
   13.6113  -10.2027    0.0000 C   0  0
   13.1333   -7.8333    0.0000 O   0  0
   12.2493  -10.4711    0.0000 C   0  0
   11.8041  -11.7938    0.0000 C   0  0
   12.7271  -12.8406    0.0000 C   0  0
   14.0951  -12.5647    0.0000 C   0  0
   14.5402  -11.2420    0.0000 C   0  0
   12.2821  -14.1632    0.0000 C   0  0
   10.9141  -14.4391    0.0000 C   0  0
   13.2051  -15.2100    0.0000 O   0  0
    9.9962  -13.3915    0.0000 C   0  0
    8.6282  -13.6674    0.0000 C   0  0
    8.1832  -14.9900    0.0000 C   0  0
    9.1062  -16.0368    0.0000 C   0  0
   10.4742  -15.7609    0.0000 C   0  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 18 23  2  0
 18 24  1  0
 20 25  1  1
 21 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 13 17  1  0
 19 23  1  0
 20 21  1  0
  5  7  1  0
 28 31  1  0
 31  1  1  0
  5  8  2  0
 26 32  1  0
 32 33  1  0
  1  2  1  0
 32 34  2  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  9 10  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 11  9  1  1
 37 40  1  0
  9 12  1  0
 40 41  1  0
 10 13  2  0
 40 42  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 41  1  0
M  END
> <Source_Id>
C13744

> <Synonyms>
3'-O-(4-Benzoyl)benzoyl ATP
 BzATP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-O-(4-Benzoyl)benzoyl ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[C@H]3O

> <MMDid>
9641

> <Molecular_Formula>
C24H24N5O15P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.048181

$$$$

  SciTegic01210910582D

 32 33  0  0  0  0            999 V2000
   11.6964   -8.7169    0.0000 C   0  0
   10.4750   -8.0157    0.0000 C   0  0
   11.6929  -10.1257    0.0000 C   0  0
   12.9020   -8.0154    0.0000 C   0  0
    9.2693   -8.7108    0.0000 C   0  0
   10.4720   -6.6258    0.0000 C   0  0
   10.4679  -10.8334    0.0000 N   0  0
   14.1043   -8.7164    0.0000 O   0  0
    9.2657  -10.1195    0.0000 C   0  0
    8.0607   -8.0096    0.0000 O   0  0
   11.6778   -5.9246    0.0000 O   0  0
   15.4812   -8.7391    0.0000 P   0  0
    8.0537  -10.8082    0.0000 C   0  0
   16.8709   -8.7425    0.0000 O   0  0
   15.4713   -9.9485    0.0000 O   0  0
   15.4847   -7.3496    0.0000 O   0  0
   12.9023  -10.8369    0.0000 N   0  0
   14.1146  -10.1419    0.0000 N   0  0
   15.3280  -10.8463    0.0000 C   0  0
   16.5449  -10.1477    0.0000 C   0  0
   17.7583  -10.8521    0.0000 C   0  0
   17.8016  -12.2552    0.0000 C   0  0
   16.5382  -12.9538    0.0000 C   0  0
   15.3246  -12.2494    0.0000 C   0  0
   18.9683  -12.9596    0.0000 S   0  0
   14.1079  -12.9480    0.0000 S   0  0
   20.1850  -12.2610    0.0000 O   0  0
   18.9649  -14.3627    0.0000 O   0  0
   20.1660  -13.6794    0.0000 O   0  0
   14.1045  -14.3511    0.0000 O   0  0
   12.8945  -12.2436    0.0000 O   0  0
   12.8736  -13.6434    0.0000 O   0  0
  7  9  2  0
  3 17  1  0
  1  2  1  0
 17 18  2  0
  1  3  2  0
 18 19  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5  9  1  0
 22 25  1  0
  5 10  1  0
 24 26  1  0
  6 11  2  0
 25 27  2  0
  8 12  1  0
 25 28  1  0
  9 13  1  0
 25 29  2  0
 12 14  1  0
 26 30  1  0
 12 15  1  0
 26 31  2  0
 12 16  2  0
 26 32  2  0
M  END
> <Source_Id>
C13745

> <Synonyms>
Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid
 PPADS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyridoxalphosphate-6-azophenyl-2',4'-disulfonic acid

> <Canonical_Smiles>
Cc1nc(N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O

> <MMDid>
9642

> <Molecular_Formula>
C14H14N3O12PS2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.975656

$$$$

  SciTegic01210910582D

 51 56  0  0  0  0            999 V2000
    4.4646   -6.6191    0.0000 C   0  0
    4.4646   -8.0199    0.0000 C   0  0
    5.6807   -8.7204    0.0000 C   0  0
    5.6807   -5.9187    0.0000 C   0  0
    6.8897   -6.6191    0.0000 C   0  0
    6.8836   -8.0199    0.0000 C   0  0
    8.0938   -8.7255    0.0000 C   0  0
    8.1058   -5.9239    0.0000 C   0  0
    9.3160   -6.6295    0.0000 C   0  0
    9.3499   -8.0266    0.0000 C   0  0
   10.5069   -8.7362    0.0000 C   0  0
   11.7232   -8.0485    0.0000 C   0  0
   11.7360   -6.6514    0.0000 C   0  0
   10.5322   -5.9418    0.0000 C   0  0
   10.4942  -10.1370    0.0000 N   0  0
   11.7010  -10.8483    0.0000 C   0  0
   11.7286  -12.2430    0.0000 C   0  0
   12.9354  -12.9545    0.0000 C   0  0
   14.1549  -12.2649    0.0000 C   0  0
   14.1210  -10.8642    0.0000 C   0  0
   12.9142  -10.1528    0.0000 C   0  0
   15.3150  -12.9764    0.0000 N   0  0
   16.5345  -12.2870    0.0000 C   0  0
   17.7365  -13.0046    0.0000 N   0  0
   18.9560  -12.3152    0.0000 C   0  0
   18.9687  -10.9143    0.0000 N   0  0
   17.7620  -10.2030    0.0000 C   0  0
   16.5425  -10.8924    0.0000 N   0  0
   20.1628  -13.0265    0.0000 N   0  0
   21.3822  -12.3371    0.0000 C   0  0
   22.5868  -13.0491    0.0000 C   0  0
   23.8063  -12.3595    0.0000 C   0  0
   23.8190  -10.9588    0.0000 C   0  0
   22.6123  -10.2474    0.0000 C   0  0
   21.3928  -10.9367    0.0000 C   0  0
   17.7745   -8.8022    0.0000 Cl  0  0
    8.1118   -4.5231    0.0000 O   0  0
    8.0910  -10.1263    0.0000 O   0  0
   10.5450   -4.5411    0.0000 N   0  0
   12.9555   -5.9620    0.0000 S   0  0
   14.1622   -6.6733    0.0000 O   0  0
   12.9680   -4.5611    0.0000 O   0  0
   14.1644   -5.2536    0.0000 O   0  0
   12.9228  -14.3551    0.0000 S   0  0
   11.7033  -15.0445    0.0000 O   0  0
   14.1296  -15.0666    0.0000 O   0  0
   12.9092  -15.7529    0.0000 O   0  0
   22.6248   -8.8467    0.0000 S   0  0
   23.8443   -8.1571    0.0000 O   0  0
   21.4181   -8.1352    0.0000 O   0  0
   22.6119   -7.4397    0.0000 O   0  0
  3  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 12 13  1  0
 25 29  1  0
 13 14  2  0
 29 30  1  0
 14  9  1  0
  5  6  1  0
 11 15  1  0
  6  7  1  0
 15 16  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
  7 10  1  0
 27 36  1  0
  9  8  1  0
  8 37  2  0
  8  5  1  0
  7 38  2  0
  5  4  2  0
 14 39  1  0
  4  1  1  0
 13 40  1  0
 16 17  2  0
 40 41  2  0
 17 18  1  0
 40 42  2  0
 18 19  2  0
 40 43  1  0
 19 20  1  0
 18 44  1  0
 20 21  2  0
 44 45  2  0
 21 16  1  0
 44 46  2  0
 44 47  1  0
 19 22  1  0
 34 48  1  0
  1  2  2  0
 48 49  2  0
 22 23  1  0
 48 50  2  0
  2  3  1  0
 48 51  1  0
M  END
> <Source_Id>
C13746

> <Synonyms>
Reactive blue 2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Reactive blue 2

> <Canonical_Smiles>
Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Nc5nc(Cl)nc(Nc6cccc(c6)S(=O)(=O)O)n5)c(c4)S(=O)(=O)O)cc1S(=O)(=O)O

> <MMDid>
9643

> <Molecular_Formula>
C29H20ClN7O11S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.00714871

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   13.3535  -10.0937    0.0000 C   0  0
   13.3535  -11.5218    0.0000 C   0  0
   14.5591   -9.3857    0.0000 C   0  0
   12.0485   -9.6606    0.0000 N   0  0
   14.5591  -12.2062    0.0000 N   0  0
   12.0485  -11.9547    0.0000 N   0  0
   15.7822  -10.1231    0.0000 N   0  0
   14.5591   -8.0046    0.0000 O   0  0
   11.2294  -10.8194    0.0000 C   0  0
   15.7822  -11.4692    0.0000 C   0  0
   17.0346   -9.4441    0.0000 C   0  0
   17.0346  -12.1712    0.0000 O   0  0
   11.6194   -8.3545    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  2  0
  6  9  2  0
  7 10  1  0
  4 13  1  0
M  END
> <Source_Id>
C13747
HMDB01860
1-7-DIMETHYLXANTHINE

> <Synonyms>
1,7-Dimethylxanthine
 Paraxanthine
Paraxanthine
paraxanthine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,7-Dimethylxanthine

> <Canonical_Smiles>
CN1C(=O)Nc2ncn(C)c2C1=O

> <MMDid>
9644

> <Molecular_Formula>
C7H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.064726

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   14.3486   -9.2292    0.0000 C   0  0
   14.3486  -10.6564    0.0000 C   0  0
   15.5536   -8.5216    0.0000 C   0  0
   13.0442   -8.7963    0.0000 N   0  0
   15.5536  -11.3407    0.0000 C   0  0
   16.7760   -9.2586    0.0000 C   0  0
   16.7760  -10.6039    0.0000 C   0  0
   18.0279   -8.5800    0.0000 Br  0  0
   18.0279  -11.3057    0.0000 O   0  0
   12.6153   -7.4906    0.0000 C   0  0
   15.5250  -12.7262    0.0000 Br  0  0
   13.0476  -11.0891    0.0000 C   0  0
   12.2255   -9.9546    0.0000 C   0  0
   10.8318  -10.0994    0.0000 C   0  0
   10.2603  -11.3785    0.0000 N   0  0
   11.0825  -12.5131    0.0000 C   0  0
   12.4761  -12.3685    0.0000 C   0  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  6  7  1  0
  4 10  1  0
  1  2  2  0
  5 11  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2 12  1  0
  3  6  2  0
  4 13  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <Source_Id>
C13748

> <Synonyms>
9-Methyl-7-bromoeudistomin D
 MBED

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Methyl-7-bromoeudistomin D

> <Canonical_Smiles>
Cn1c2cnccc2c3c(Br)c(O)c(Br)cc13

> <MMDid>
9645

> <Molecular_Formula>
C12H8Br2N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.9003382

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    8.7025  -10.5677    0.0000 C   0  0
    8.7025  -11.9705    0.0000 C   0  0
    9.9203  -12.6718    0.0000 C   0  0
    9.9203   -9.8663    0.0000 N   0  0
   12.4570  -10.1423    0.0000 N   0  0
   11.1309  -10.5677    0.0000 C   0  0
   11.1743  -11.9613    0.0000 C   0  0
   12.4532  -12.3928    0.0000 N   0  0
   13.2712  -11.2645    0.0000 C   0  0
   14.6740  -11.2642    0.0000 C   0  0
   15.3686  -12.4800    0.0000 C   0  0
   16.7713  -12.4797    0.0000 C   0  0
   17.4724  -11.2648    0.0000 C   0  0
   16.7708  -10.0501    0.0000 C   0  0
   15.3681  -10.0505    0.0000 C   0  0
   14.6640   -8.8371    0.0000 O   0  0
   15.3628   -7.6207    0.0000 C   0  0
   18.8751  -11.2645    0.0000 S   0  0
   19.5768  -12.4792    0.0000 C   0  0
   19.5763  -10.0495    0.0000 O   0  0
  4  1  1  0
  9 10  1  0
  6  7  1  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6  4  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
M  END
> <Source_Id>
C13749

> <Synonyms>
Sulmazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulmazole

> <Canonical_Smiles>
COc1cc(ccc1c2nc3cccnc3[nH]2)S(=O)C

> <MMDid>
9646

> <Molecular_Formula>
C14H13N3O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.072848

$$$$

  SciTegic01210910582D

 39 45  0  0  0  0            999 V2000
    8.2373  -11.5696    0.0000 C   0  0
    8.2373  -12.9058    0.0000 C   0  0  1  0  0  0
    9.3973  -13.5739    0.0000 C   0  0
    9.3973  -10.9015    0.0000 C   0  0
   10.5446  -12.9058    0.0000 C   0  0  1  0  0  0
   11.6989  -13.5789    0.0000 C   0  0
   12.8591  -12.9157    0.0000 C   0  0
   11.7104  -10.9066    0.0000 C   0  0  1  0  0  0
   12.8591  -11.5824    0.0000 C   0  0
   12.8809   -8.9170    0.0000 C   0  0
   11.7213   -9.5739    0.0000 C   0  0  1  0  0  0
   14.0296   -9.5927    0.0000 C   0  0  1  0  0  0
   14.0654  -10.9234    0.0000 C   0  0  2  0  0  0
   15.2807  -11.3450    0.0000 C   0  0
   16.0714  -10.2749    0.0000 C   0  0
   15.2984   -9.1920    0.0000 C   0  0
   10.5697   -8.8963    0.0000 O   0  0
   11.6993  -12.2377    0.0000 O   0  0
   10.5385  -10.2334    0.0000 C   0  0
    6.9536  -13.2770    0.0000 O   0  0
   14.8778  -12.0758    0.0000 O   0  0
   14.0207   -8.2562    0.0000 C   0  0
   15.7217   -7.9247    0.0000 C   0  0  2  0  0  0
   17.0309   -7.6576    0.0000 O   0  0
   15.1625   -6.5977    0.0000 C   0  0
   14.8710  -10.4697    0.0000 C   0  0
   15.0195   -8.2562    0.0000 N   0  0
   16.3016   -9.2009    0.0000 C   0  0
   17.9168   -8.6579    0.0000 C   0  0
   19.2261   -8.3910    0.0000 C   0  0
   17.4934   -9.9252    0.0000 O   0  0
   20.2124   -9.2907    0.0000 C   0  0
   21.3752   -8.6320    0.0000 N   0  0
   21.1079   -7.3228    0.0000 C   0  0
   19.7803   -7.1722    0.0000 C   0  0
   19.1216   -6.0097    0.0000 C   0  0
   20.0629  -10.6184    0.0000 C   0  0
   14.0679   -7.3047    0.0000 C   0  0
   10.5317  -11.5630    0.0000 C   0  0  1  0  0  0
 39  4  1  0
  4  1  1  0
 39 19  1  1
  2 20  1  1
  8  9  1  0
 13 21  1  1
  9 13  1  0
 12 22  1  1
 12 10  1  0
 16 23  1  0
 10 11  1  0
 23 24  1  1
 11  8  1  0
 23 25  1  0
  1  2  1  0
  2  3  1  0
 21 26  1  0
  5  6  1  6
 22 27  1  0
  6  7  1  0
 27 28  1  0
 28 26  1  0
  7  9  2  0
 24 29  1  0
 12 13  1  0
 29 30  1  0
 13 14  1  0
 29 31  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  8 39  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 11 17  1  6
 35 36  1  0
  3  5  1  0
 32 37  1  0
  8 18  1  6
 27 38  1  0
  2 18  1  6
  5 39  1  0
M  END
> <Source_Id>
C13750

> <Synonyms>
Batrachotoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Batrachotoxin

> <Canonical_Smiles>
C[C@@H](OC(=O)c1c(C)c[nH]c1C)C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C@]56O[C@@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7

> <MMDid>
9647

> <Molecular_Formula>
C31H42N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.304288

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   18.4147  -10.1383    0.0000 C   0  0
   19.6240  -10.8328    0.0000 C   0  0
   20.8300  -10.1327    0.0000 C   0  0
   20.8266   -8.7383    0.0000 C   0  0
   19.6174   -8.0438    0.0000 C   0  0
   18.4114   -8.7439    0.0000 C   0  0
   11.1368  -10.1507    0.0000 C   0  0
   12.3555  -10.8446    0.0000 C   0  0
   11.1368   -8.7454    0.0000 C   0  0
    9.9296  -10.8446    0.0000 N   0  0
   13.5625  -10.1449    0.0000 N   0  0
   12.3555  -12.2441    0.0000 O   0  0
    9.9296   -8.0397    0.0000 N   0  0
   12.3555   -8.0397    0.0000 N   0  0
    8.7108  -10.1507    0.0000 C   0  0
   14.7813  -10.8446    0.0000 C   0  0
    8.7108   -8.7454    0.0000 C   0  0
    7.4923  -10.8446    0.0000 Cl  0  0
   15.9942  -10.1449    0.0000 N   0  0
   14.7813  -12.2441    0.0000 N   0  0
    7.4923   -8.0397    0.0000 N   0  0
   17.2068  -10.8455    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 15 17  2  0
  1  2  2  0
 19 22  1  0
 22  1  1  0
M  END
> <Source_Id>
C13751

> <Synonyms>
Benzamil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzamil

> <Canonical_Smiles>
Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2

> <MMDid>
9648

> <Molecular_Formula>
C13H14ClN7O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.09483571

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   17.5763  -10.8307    0.0000 C   0  0
   17.5953  -12.2252    0.0000 C   0  0
   18.7423  -12.9463    0.0000 C   0  0
   19.9637  -12.2734    0.0000 C   0  0
   19.9914  -10.8788    0.0000 C   0  0
   18.7977  -10.1577    0.0000 C   0  0
   11.5115  -10.1490    0.0000 C   0  0
   12.7306  -10.8430    0.0000 C   0  0
   11.5115   -8.7436    0.0000 C   0  0
   10.3042  -10.8430    0.0000 N   0  0
   13.9376  -10.1432    0.0000 N   0  0
   12.7306  -12.2425    0.0000 O   0  0
   10.3042   -8.0378    0.0000 N   0  0
   12.7306   -8.0378    0.0000 N   0  0
    9.0855  -10.1490    0.0000 C   0  0
   15.1563  -10.8430    0.0000 C   0  0
    9.0855   -8.7436    0.0000 C   0  0
    7.8666  -10.8430    0.0000 Cl  0  0
   16.3696  -10.1432    0.0000 N   0  0
   15.1563  -12.2425    0.0000 N   0  0
    7.8666   -8.0378    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 15 17  2  0
 19  1  1  0
M  END
> <Source_Id>
C13752

> <Synonyms>
Phenylamil
 Phenamil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylamil

> <Canonical_Smiles>
Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc2ccccc2

> <MMDid>
9649

> <Molecular_Formula>
C12H12ClN7O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.07918571

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   18.9711  -10.8278    0.0000 C   0  0
   12.9101  -10.1389    0.0000 C   0  0
   14.1275  -10.8320    0.0000 C   0  0
   12.9101   -8.7355    0.0000 C   0  0
   11.7044  -10.8320    0.0000 N   0  0
   15.3329  -10.1331    0.0000 N   0  0
   14.1275  -12.2296    0.0000 O   0  0
   11.7044   -8.0306    0.0000 N   0  0
   14.1275   -8.0306    0.0000 N   0  0
   10.4874  -10.1389    0.0000 C   0  0
   16.5499  -10.8320    0.0000 C   0  0
   10.4874   -8.7355    0.0000 C   0  0
    9.2702  -10.8320    0.0000 Cl  0  0
   17.7615  -10.1331    0.0000 N   0  0
   16.5499  -12.2296    0.0000 N   0  0
    9.2702   -8.0306    0.0000 N   0  0
   17.7602   -8.7345    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 10 12  2  0
 14  1  1  0
 14 17  1  0
M  END
> <Source_Id>
C13753

> <Synonyms>
6-Chloro-3,5-diaminopyrazine-3-carboxamide
 CDPC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Chloro-3,5-diaminopyrazine-3-carboxamide

> <Canonical_Smiles>
CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N

> <MMDid>
9650

> <Molecular_Formula>
C8H12ClN7O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.07918571

$$$$

  SciTegic01210910582D

 32 33  0  0  1  0            999 V2000
   27.5483  -14.8950    0.0000 C   0  0  2  0  0  0
   27.5483  -16.2592    0.0000 C   0  0
   28.9125  -16.2592    0.0000 N   0  0
   28.9125  -14.8950    0.0000 C   0  0  2  0  0  0
   30.2085  -16.6684    0.0000 C   0  0  2  0  0  0
   31.0270  -15.5771    0.0000 C   0  0
   30.2085  -14.4858    0.0000 S   0  0
   31.9819  -16.5320    0.0000 C   0  0
   31.9819  -14.6222    0.0000 C   0  0
   30.6859  -18.0326    0.0000 C   0  0
   32.0501  -18.0326    0.0000 O   0  5
   29.8674  -19.1240    0.0000 O   0  0
   26.3888  -14.2129    0.0000 N   0  0
   25.2292  -14.8950    0.0000 C   0  0
   26.3888  -16.9413    0.0000 O   0  0
   25.2292  -16.2592    0.0000 O   0  0
   24.0015  -14.2129    0.0000 C   0  0
   24.0015  -12.8488    0.0000 C   0  0
   22.7040  -12.4272    0.0000 O   0  0
   21.9022  -13.5308    0.0000 N   0  0
   22.7040  -14.6345    0.0000 C   0  0
   22.7040  -17.2264    0.0000 C   0  0
   21.5291  -17.9048    0.0000 C   0  0
   21.5290  -19.2690    0.0000 C   0  0
   22.7104  -19.9510    0.0000 C   0  0
   23.8854  -19.2728    0.0000 C   0  0
   23.8854  -17.9086    0.0000 C   0  0
   25.1051  -12.0469    0.0000 C   0  0
   20.3568  -17.2278    0.0000 Cl  0  0
   25.0568  -17.2321    0.0000 Cl  0  0
   33.6189  -18.1008    0.0000 Na  0  3
   33.8917  -19.8743    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 18 28  1  0
 23 29  1  0
 27 30  1  0
M  CHG  2  11  -1  31   1
M  END
> <Source_Id>
C13756

> <Synonyms>
Dicloxacillin sodium
 Dicloxacillin sodium monohydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dicloxacillin sodium

> <Canonical_Smiles>
O.[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4c(Cl)cccc4Cl

> <MMDid>
9651

> <Molecular_Formula>
C19H18Cl2N3NaO6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.01910842

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   10.2758   -9.3417    0.0000 N   0  0
   10.2758  -10.7429    0.0000 C   0  0
   11.4893  -11.4435    0.0000 N   0  0
   12.7028  -10.7429    0.0000 C   0  0  2  0  0  0
   12.7028   -9.3417    0.0000 C   0  0  2  0  0  0
   11.4893   -8.6410    0.0000 C   0  0  2  0  0  0
   14.0355  -11.1759    0.0000 N   0  0
   14.8592  -10.0423    0.0000 C   0  0
   14.0355   -8.9086    0.0000 N   0  0
   11.7807  -12.8142    0.0000 C   0  0
   13.1743  -12.9606    0.0000 C   0  0
   13.7442  -11.6805    0.0000 C   0  0
   11.4893   -7.2398    0.0000 C   0  0
   16.2545  -10.0423    0.0000 N   0  0
    9.0623  -11.4435    0.0000 N   0  0
   15.1041  -11.6714    0.0000 O   0  0
   14.8535  -12.7974    0.0000 O   0  0
   10.2765   -6.5395    0.0000 O   0  0
   10.2667   -5.1333    0.0000 C   0  0
    9.0494   -4.4418    0.0000 N   0  0
   11.4742   -4.4249    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  6
  3 10  1  0
 10 11  1  0
 11 12  1  0
  4 12  1  1
  6 13  1  1
  8 14  2  0
  2 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C13757

> <Synonyms>
Saxitoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Saxitoxin

> <Canonical_Smiles>
NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13

> <MMDid>
9652

> <Molecular_Formula>
C10H17N7O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.134203

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   11.0600   -3.4533    0.0000 C   0  0
   11.0600   -4.8533    0.0000 C   0  0
   12.2724   -5.5533    0.0000 C   0  0
   13.4849   -4.8533    0.0000 C   0  0
   13.4849   -3.4533    0.0000 C   0  0
   12.2724   -2.7533    0.0000 C   0  0
   12.2724   -6.9533    0.0000 C   0  0
   11.0607   -7.6529    0.0000 C   0  0
   11.0607   -9.0529    0.0000 C   0  0
   12.2731   -9.7529    0.0000 N   0  0
   13.4849   -9.0533    0.0000 C   0  0
   13.4849   -7.6533    0.0000 C   0  0
   14.6987   -6.9526    0.0000 N   0  3
   15.9124   -7.6533    0.0000 O   0  0
   14.6987   -5.5533    0.0000 O   0  5
   14.6987   -9.7541    0.0000 C   0  0
    9.8476   -9.7533    0.0000 C   0  0
    9.8479   -6.9528    0.0000 C   0  0
    8.6343   -7.6534    0.0000 O   0  0
    9.8479   -5.5533    0.0000 O   0  0
    7.4211   -6.9530    0.0000 C   0  0
    9.8467   -4.1533    0.0000 C   0  0
   10.5467   -2.9400    0.0000 F   0  0
    9.1467   -5.3667    0.0000 F   0  0
    8.6333   -3.4533    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
  9 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  CHG  2  13   1  15  -1
M  END
> <Source_Id>
C13758

> <Synonyms>
Bay-K-8644
 BayK8644

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bay-K-8644

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2C(F)(F)F)[N+](=O)[O-])C

> <MMDid>
9653

> <Molecular_Formula>
C16H15F3N2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.0983926

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   12.8311   -5.9256    0.0000 C   0  0
   12.8311   -7.3254    0.0000 C   0  0
   14.0433   -8.0253    0.0000 C   0  0
   15.2556   -7.3254    0.0000 C   0  0
   15.2556   -5.9256    0.0000 C   0  0
   14.0433   -5.2258    0.0000 C   0  0
   16.4691   -8.0261    0.0000 C   0  0
   17.6827   -7.3254    0.0000 C   0  0
   18.8956   -8.0257    0.0000 C   0  0
   20.1078   -7.3258    0.0000 C   0  0
   20.1078   -5.9260    0.0000 C   0  0
   18.8949   -5.2258    0.0000 C   0  0
   17.6827   -5.9256    0.0000 C   0  0
   14.0433   -9.4250    0.0000 C   0  0
   12.8318  -10.1245    0.0000 C   0  0
   11.5549   -9.5560    0.0000 C   0  0
   10.6197  -10.5947    0.0000 N   0  0
   11.3185  -11.8052    0.0000 C   0  0
   12.6857  -11.5146    0.0000 C   0  0
   13.7363  -12.4605    0.0000 C   0  0
   13.3467  -13.8133    0.0000 O   0  0
   11.9879  -14.1504    0.0000 C   0  0
   15.0673  -12.0796    0.0000 O   0  0
   15.2590  -10.1269    0.0000 O   0  0
   10.7522  -13.0773    0.0000 C   0  0
   11.2669   -8.2006    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 14 24  2  0
 18 25  1  0
 16 26  1  0
M  END
> <Source_Id>
C13759

> <Synonyms>
FPL64176
 Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3- carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FPL64176

> <Canonical_Smiles>
COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cc3ccccc3

> <MMDid>
9654

> <Molecular_Formula>
C22H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.152144

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
    9.6109   -7.5115    0.0000 C   0  0
    9.6109   -8.9111    0.0000 C   0  0
   10.8231   -9.6109    0.0000 N   0  0
   12.0352   -8.9111    0.0000 C   0  0
   12.0352   -7.5115    0.0000 C   0  0
   10.8231   -6.8116    0.0000 C   0  0
   10.8231   -5.4120    0.0000 C   0  0
   12.0359   -4.7118    0.0000 C   0  0
   12.0359   -3.3121    0.0000 C   0  0
   10.8238   -2.6123    0.0000 C   0  0
    9.6109   -3.3125    0.0000 C   0  0
    9.6109   -4.7122    0.0000 C   0  0
   13.2490   -5.9255    0.0000 O   0  0
   13.2487   -6.8109    0.0000 C   0  0
   14.4622   -7.5115    0.0000 O   0  0
   15.6750   -6.8113    0.0000 C   0  0
   16.8881   -7.5117    0.0000 C   0  0
   18.1011   -6.8113    0.0000 C   0  0
   19.3186   -7.5143    0.0000 C   0  0
   20.5310   -6.8143    0.0000 C   0  0
   20.5310   -5.4143    0.0000 C   0  0
   19.3135   -4.7114    0.0000 C   0  0
   18.1011   -5.4113    0.0000 N   0  0
    8.4011   -6.8130    0.0000 C   0  0
    7.1877   -7.5135    0.0000 N   0  0
    8.4011   -5.4133    0.0000 O   0  0
    5.9744   -6.8130    0.0000 C   0  0
    5.9744   -5.4133    0.0000 C   0  0
    4.7620   -4.7133    0.0000 C   0  0
    3.5495   -5.4133    0.0000 C   0  0
    3.5495   -6.8131    0.0000 C   0  0
    4.7620   -7.5130    0.0000 C   0  0
    8.3993   -9.6106    0.0000 C   0  0
   13.2522   -9.6137    0.0000 C   0  0
   12.8800   -5.1333    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 13  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
  1 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
  2 33  1  0
  4 34  1  0
  8 35  1  0
M  END
> <Source_Id>
C13760

> <Synonyms>
YC 170

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
YC 170

> <Canonical_Smiles>
CC1=C(C(C(=C(C)N1)C(=O)OCCc2ccccn2)c3ccccc3Cl)C(=O)Nc4ccccc4

> <MMDid>
9655

> <Molecular_Formula>
C28H26ClN3O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.16626971

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    9.7067   -5.1800    0.0000 C   0  0
    9.7067   -6.5800    0.0000 C   0  0
   10.9191   -7.2800    0.0000 C   0  0
   12.1315   -6.5800    0.0000 C   0  0
   12.1315   -5.1800    0.0000 C   0  0
   10.9191   -4.4800    0.0000 C   0  0
   10.9191   -8.6800    0.0000 C   0  0
    9.7073   -9.3796    0.0000 C   0  0
    9.7073  -10.7796    0.0000 C   0  0
   10.9198  -11.4796    0.0000 N   0  0
   12.1315  -10.7800    0.0000 C   0  0
   12.1315   -9.3800    0.0000 C   0  0
   13.4630  -11.2126    0.0000 C   0  0
   14.2859  -10.0800    0.0000 O   0  0
   13.4630   -8.9474    0.0000 C   0  0
   13.8895   -7.6341    0.0000 O   0  0
   13.3453   -7.2808    0.0000 O   0  0
   14.5591   -6.5800    0.0000 C   0  0
   15.7722   -7.2804    0.0000 F   0  0
   14.5591   -5.1800    0.0000 F   0  0
    8.4946   -8.6794    0.0000 C   0  0
    7.2810   -9.3801    0.0000 O   0  0
    8.4946   -7.2800    0.0000 O   0  0
    6.0678   -8.6797    0.0000 C   0  0
    4.8544   -9.3802    0.0000 C   0  0
    8.4942  -11.4800    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
  9 26  1  0
M  END
> <Source_Id>
C13761

> <Synonyms>
CGP 28-392
 CGP 28 392

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CGP 28-392

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(F)F)C(=O)OC2

> <MMDid>
9656

> <Molecular_Formula>
C18H17F2NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.1074804

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   14.1504  -11.5391    0.0000 C   0  0
   14.1504  -12.9404    0.0000 C   0  0
   15.3640  -13.6411    0.0000 N   0  0
   16.5777  -12.9404    0.0000 C   0  0
   16.5777  -11.5391    0.0000 C   0  0
   15.3640  -10.8384    0.0000 C   0  0  1  0  0  0
   15.3640   -9.4370    0.0000 C   0  0
   16.5783   -8.7359    0.0000 C   0  0
   16.5783   -7.3346    0.0000 C   0  0
   15.3647   -6.6339    0.0000 C   0  0
   14.1504   -7.3350    0.0000 C   0  0
   14.1504   -8.7363    0.0000 C   0  0
   17.9111   -9.1690    0.0000 N   0  0
   18.7348   -8.0352    0.0000 O   0  0
   17.9111   -6.9015    0.0000 N   0  0
   12.9368  -13.6411    0.0000 C   0  0
   17.7927  -13.6418    0.0000 C   0  0
   17.7927  -10.8376    0.0000 N   0  3
   12.9368  -10.8384    0.0000 C   0  0
   11.7225  -11.5395    0.0000 O   0  0
   12.9368   -9.4370    0.0000 O   0  0
   10.5078  -10.8382    0.0000 C   0  0
    9.2934  -11.5394    0.0000 C   0  0
   10.5078   -9.4370    0.0000 C   0  0
   19.0076  -11.5391    0.0000 O   0  0
   18.7736   -9.9041    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  8 13  2  0
 13 14  1  0
 14 15  1  0
  9 15  2  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  1 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  2  0
 18 26  1  0
M  CHG  2  18   1  26  -1
M  END
> <Source_Id>
C13762

> <Synonyms>
202-791
 PN 202-791

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
202-791

> <Canonical_Smiles>
CC(C)OC(=O)C1=C(C)NC(=C([C@H]1c2cccc3nonc23)[N+](=O)[O-])C

> <MMDid>
9657

> <Molecular_Formula>
C17H18N4O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.127721

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
   10.4846   -8.7584    0.0000 C   0  0
    9.2824   -9.4587    0.0000 C   0  0
   11.6982   -9.4527    0.0000 C   0  0
   10.4786   -7.3580    0.0000 C   0  0
   10.8580  -10.1122    0.0000 C   0  0
    8.0688   -8.7584    0.0000 C   0  0
    9.2824  -10.8591    0.0000 C   0  0
   12.9120   -8.7525    0.0000 C   0  0
   11.6924   -6.6461    0.0000 C   0  0
    9.2708   -6.6578    0.0000 C   0  0
   10.8404  -11.5184    0.0000 N   0  0
    6.8552   -9.4587    0.0000 C   0  0
    8.0688  -11.5651    0.0000 C   0  0
   14.1198   -9.4411    0.0000 C   0  0
    6.8552  -10.8591    0.0000 C   0  0
    5.6356   -8.7584    0.0000 O   0  0
   15.3335   -8.7468    0.0000 N   0  0
    5.6356  -11.5651    0.0000 O   0  0
    4.4217   -9.4587    0.0000 C   0  0
   16.5472   -9.4353    0.0000 C   0  0
   15.3335   -7.3406    0.0000 C   0  0
    4.4217  -10.8649    0.0000 C   0  0
   17.7610   -8.7408    0.0000 C   0  0
   18.9629   -9.4294    0.0000 C   0  0
   20.1767   -8.7292    0.0000 C   0  0
   18.9689  -10.8241    0.0000 C   0  0
   21.3846   -9.4236    0.0000 C   0  0
   20.1825  -11.5243    0.0000 C   0  0
   21.3904  -10.8182    0.0000 C   0  0
   22.5982   -8.7177    0.0000 O   0  0
   23.8178   -9.4120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  3  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 13 15  1  0
 28 29  2  0
M  END
> <Source_Id>
C13763

> <Synonyms>
Devapamil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Devapamil

> <Canonical_Smiles>
COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1

> <MMDid>
9658

> <Molecular_Formula>
C26H36N2O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.272593

$$$$

  SciTegic01210910582D

 35 36  0  0  0  0            999 V2000
   27.6864  -14.1993    0.0000 C   0  0
   26.4836  -14.9000    0.0000 C   0  0
   28.9006  -14.8940    0.0000 C   0  0
   27.7504  -12.7982    0.0000 C   0  0
   25.2694  -14.1993    0.0000 C   0  0
   26.4836  -16.3010    0.0000 C   0  0
   30.1150  -14.1934    0.0000 C   0  0
   28.9648  -12.0860    0.0000 C   0  0
   26.5420  -12.0977    0.0000 C   0  0
   24.0552  -14.9000    0.0000 C   0  0
   25.2694  -17.0074    0.0000 C   0  0
   31.3234  -14.8823    0.0000 C   0  0
   24.0552  -16.3010    0.0000 C   0  0
   22.8350  -14.1993    0.0000 O   0  0
   32.5377  -14.1877    0.0000 N   0  0
   22.8350  -17.0074    0.0000 O   0  0
   21.6205  -14.9000    0.0000 C   0  0
   33.7520  -14.8765    0.0000 C   0  0
   32.5377  -12.7808    0.0000 C   0  0
   21.6205  -16.3068    0.0000 C   0  0
   34.9664  -14.1817    0.0000 C   0  0
   36.1689  -14.8706    0.0000 C   0  0
   37.3832  -14.1701    0.0000 C   0  0
   36.1749  -16.2660    0.0000 C   0  0
   38.5917  -14.8648    0.0000 C   0  0
   37.3891  -16.9666    0.0000 C   0  0
   38.5975  -16.2601    0.0000 C   0  0
   39.8059  -14.1586    0.0000 O   0  0
   41.0261  -14.8532    0.0000 C   0  0
   25.2693  -18.4169    0.0000 O   0  0
   24.0598  -19.1152    0.0000 C   0  0
   39.8048  -16.9497    0.0000 O   0  0
   40.9982  -16.2533    0.0000 C   0  0
   27.6864  -15.5993    0.0000 C   0  0
   27.6864  -16.9993    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 24 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 11 13  1  0
 26 27  2  0
 11 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
  1 34  1  0
 34 35  3  0
M  END
> <Source_Id>
C13764

> <Synonyms>
Gallopamil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gallopamil

> <Canonical_Smiles>
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC

> <MMDid>
9659

> <Molecular_Formula>
C28H40N2O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.293723

$$$$

  SciTegic01210910582D

 37 39  0  0  0  0            999 V2000
   28.0244  -16.2903    0.0000 C   0  0
   26.8215  -16.9909    0.0000 C   0  0
   29.2386  -16.9850    0.0000 C   0  0
   25.6072  -16.2903    0.0000 C   0  0
   26.8215  -18.3921    0.0000 C   0  0
   30.4530  -16.2845    0.0000 C   0  0
   24.3930  -16.9909    0.0000 C   0  0
   25.6072  -19.0984    0.0000 C   0  0
   31.6614  -16.9734    0.0000 C   0  0
   24.3930  -18.3921    0.0000 C   0  0
   23.1728  -16.2903    0.0000 O   0  0
   32.8758  -16.2787    0.0000 N   0  0
   23.1728  -19.0984    0.0000 O   0  0
   21.9584  -16.9909    0.0000 C   0  0
   34.0901  -16.9676    0.0000 C   0  0
   32.8758  -14.8718    0.0000 C   0  0
   21.9584  -18.3979    0.0000 C   0  0
   35.3045  -16.2727    0.0000 C   0  0
   36.5071  -16.9617    0.0000 C   0  0
   37.7215  -16.2611    0.0000 C   0  0
   36.5131  -18.3571    0.0000 C   0  0
   38.9301  -16.9559    0.0000 C   0  0
   37.7273  -19.0577    0.0000 C   0  0
   38.9359  -18.3512    0.0000 C   0  0
   40.1443  -16.2496    0.0000 O   0  0
   41.3645  -16.9443    0.0000 C   0  0
   40.1431  -19.0407    0.0000 O   0  0
   41.3365  -18.3444    0.0000 C   0  0
   29.2411  -15.5956    0.0000 S   0  0
   29.2478  -14.1964    0.0000 C   0  0
   28.0394  -13.4910    0.0000 C   0  0
   26.8228  -14.1858    0.0000 C   0  0
   26.8159  -15.5850    0.0000 S   0  0
   25.4165  -15.5956    0.0000 O   0  0
   25.8364  -14.6162    0.0000 O   0  0
   30.2205  -14.6162    0.0000 O   0  0
   30.6403  -15.5956    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
  8 10  1  0
 23 24  2  0
 24 27  1  0
 27 28  1  0
  1 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 33  1  0
 33 34  2  0
 33 35  2  0
 29 36  2  0
 29 37  2  0
M  END
> <Source_Id>
C13765

> <Synonyms>
Tiapamil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tiapamil

> <Canonical_Smiles>
COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC

> <MMDid>
9660

> <Molecular_Formula>
C26H37NO8S2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.196061

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   10.5386   -9.7914    0.0000 C   0  0
    9.3356  -10.4922    0.0000 C   0  0
   11.7531  -10.4862    0.0000 C   0  0
   10.5326   -8.3900    0.0000 C   0  0
   10.9123  -11.1461    0.0000 C   0  0
    8.1211   -9.7914    0.0000 C   0  0
    9.3356  -11.8936    0.0000 C   0  0
   12.9677   -9.7855    0.0000 C   0  0
   11.7473   -7.6776    0.0000 C   0  0
    9.3239   -7.6893    0.0000 C   0  0
   10.8947  -12.5534    0.0000 N   0  0
    6.9066  -10.4922    0.0000 C   0  0
    8.1211  -12.6001    0.0000 C   0  0
   14.1764  -10.4746    0.0000 C   0  0
    6.9066  -11.8936    0.0000 C   0  0
   15.3910   -9.7798    0.0000 N   0  0
   16.6054  -10.4688    0.0000 C   0  0
   15.3910   -8.3726    0.0000 C   0  0
   17.8201   -9.7738    0.0000 C   0  0
   19.0229  -10.4629    0.0000 C   0  0
   20.2375   -9.7622    0.0000 C   0  0
   19.0289  -11.8586    0.0000 C   0  0
   21.4463  -10.4571    0.0000 C   0  0
   20.2433  -12.5593    0.0000 C   0  0
   21.4521  -11.8527    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  3  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
 12 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 13 15  1  0
 24 25  2  0
M  END
> <Source_Id>
C13766
CPD-4543

> <Synonyms>
Emopamil
emopamil

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Emopamil

> <Canonical_Smiles>
CC(C)C(CCCN(C)CCc1ccccc1)(C#N)c2ccccc2

> <MMDid>
9661

> <Molecular_Formula>
C23H30N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.240898

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    7.0000   -9.0067    0.0000 C   0  0
    7.0000   -7.6067    0.0000 C   0  0
    5.6685   -7.1740    0.0000 C   0  0
    4.8456   -8.3067    0.0000 C   0  0
    5.6685   -9.4393    0.0000 O   0  0
    8.2124   -9.7067    0.0000 C   0  0
    9.4249   -9.0067    0.0000 C   0  0
    9.4249   -7.6067    0.0000 C   0  0
    8.2124   -6.9067    0.0000 C   0  0
   10.6373   -9.7067    0.0000 O   0  0
   11.8497   -9.0067    0.0000 C   0  0
   11.8497   -7.6067    0.0000 C   0  0
   10.6373   -6.9067    0.0000 C   0  0
   13.0649   -9.7082    0.0000 O   0  0
    8.2124  -11.1067    0.0000 O   0  0
    9.4255  -11.8071    0.0000 C   0  0
    8.2124   -5.5067    0.0000 O   0  0
    9.4255   -4.8063    0.0000 C   0  0
   10.6390   -5.5069    0.0000 C   0  0
   10.6390  -11.1065    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 11 14  2  0
  6 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
M  END
> <Source_Id>
C13767

> <Synonyms>
H37
 5,8-Diethoxypsoralen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
H37

> <Canonical_Smiles>
CCOc1c2OC(=O)C=Cc2c(OCC)c3ccoc13

> <MMDid>
9662

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    7.8400  -12.2733    0.0000 C   0  0
    7.8400  -13.6733    0.0000 C   0  0
    9.0524  -14.3733    0.0000 C   0  0
   10.2649  -13.6733    0.0000 C   0  0
   10.2649  -12.2733    0.0000 C   0  0
    9.0524  -11.5733    0.0000 C   0  0
   12.6897  -13.6733    0.0000 C   0  0
   12.6897  -12.2733    0.0000 C   0  0
   11.4773  -11.5733    0.0000 O   0  0
   13.9049  -11.5718    0.0000 C   0  0
   15.1193  -12.2729    0.0000 C   0  0
   16.3321  -11.5727    0.0000 N   0  0
   17.5457  -12.2734    0.0000 C   0  0
   18.7589  -11.5729    0.0000 C   0  0
   17.5458  -13.6733    0.0000 C   0  0
   18.8067  -12.8333    0.0000 C   0  0
   13.9049  -10.1733    0.0000 O   0  0
    9.0524  -10.1733    0.0000 C   0  0
    7.8406   -9.4738    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
  6 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C13769

> <Synonyms>
Bufuralol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bufuralol

> <Canonical_Smiles>
CCc1cccc2cc(oc12)C(O)CNC(C)(C)C

> <MMDid>
9663

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210910582D

 35 38  0  0  0  0            999 V2000
   11.9461  -23.0258    0.0000 C   0  0
   11.9461  -24.4252    0.0000 C   0  0
   13.1579  -25.1248    0.0000 C   0  0
   14.3698  -24.4252    0.0000 C   0  0
   14.3698  -23.0258    0.0000 C   0  0
   13.1579  -22.3261    0.0000 C   0  0
   15.5835  -22.3261    0.0000 C   0  0
   16.7954  -23.0258    0.0000 O   0  0
   18.0073  -22.3261    0.0000 C   0  0
   19.2192  -23.0258    0.0000 N   0  0
   20.4310  -22.3261    0.0000 C   0  0
   21.6429  -23.0258    0.0000 C   0  0
   21.6429  -24.4252    0.0000 C   0  0
   22.8548  -25.1248    0.0000 C   0  0
   24.0667  -24.4252    0.0000 C   0  0
   24.0667  -23.0258    0.0000 C   0  0
   22.8548  -22.3261    0.0000 C   0  0
   22.8548  -20.9267    0.0000 C   0  0
   24.0714  -20.2243    0.0000 C   0  0
   24.0714  -18.8249    0.0000 C   0  0
   22.8595  -18.1253    0.0000 C   0  0
   21.6429  -18.8277    0.0000 C   0  0
   21.6429  -20.2271    0.0000 C   0  0
   25.2858  -20.9267    0.0000 C   0  0
   26.4977  -20.2271    0.0000 N   0  0
   27.7095  -20.9267    0.0000 C   0  0
   28.9214  -20.2271    0.0000 C   0  0
   30.1333  -20.9267    0.0000 C   0  0
   18.0073  -20.9267    0.0000 O   0  0
   25.2852  -22.3261    0.0000 O   0  0
   30.1333  -22.3292    0.0000 C   0  0
   31.3456  -23.0291    0.0000 C   0  0
   32.5580  -22.3292    0.0000 C   0  0
   32.5580  -20.9268    0.0000 C   0  0
   31.3457  -20.2268    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  2  0
 24 30  2  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 35  1  0
M  END
> <Source_Id>
C13771

> <Synonyms>
S9947
 2'-(Benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S9947

> <Canonical_Smiles>
O=C(NCc1ccccc1c2ccccc2C(=O)NCCc3ccccn3)OCc4ccccc4

> <MMDid>
9664

> <Molecular_Formula>
C29H27N3O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.205242

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   24.4272  -14.8155    0.0000 C   0  0
   24.4272  -16.2153    0.0000 C   0  0
   25.6395  -16.9152    0.0000 C   0  0
   26.8518  -16.2153    0.0000 C   0  0
   26.8518  -14.8155    0.0000 C   0  0
   25.6395  -14.1156    0.0000 C   0  0
   23.2150  -14.1156    0.0000 C   0  0
   22.0026  -14.8155    0.0000 C   0  0
   20.7904  -14.1156    0.0000 C   0  0
   19.5781  -14.8155    0.0000 C   0  0
   18.3658  -14.1156    0.0000 N   0  3
   17.1535  -14.8155    0.0000 C   0  0
   15.9413  -14.1156    0.0000 C   0  0
   14.7289  -14.8155    0.0000 C   0  0
   13.5167  -14.1156    0.0000 C   0  0
   12.3043  -14.8155    0.0000 C   0  0
   11.0921  -14.1156    0.0000 C   0  0
    9.8798  -14.8155    0.0000 C   0  0
   28.0668  -16.9152    0.0000 Cl  0  0
   19.5483  -13.4328    0.0000 C   0  0
   17.1449  -13.4107    0.0000 C   0  0
   17.1408  -12.0400    0.0000 C   0  0
   19.5335  -12.0400    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 11 20  1  0
 11 21  1  0
 21 22  1  0
 20 23  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C13772

> <Synonyms>
Clofilium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Clofilium

> <Canonical_Smiles>
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1

> <MMDid>
9665

> <Molecular_Formula>
C21H37ClN

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.26200071

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    9.8000   -9.2400    0.0000 N   0  0
   11.2000   -9.2400    0.0000 N   0  0
    9.1000   -8.0276    0.0000 N   0  0
    9.1000  -10.4524    0.0000 O   0  5
    7.7000   -8.0276    0.0000 O   0  0
   11.9000  -10.4524    0.0000 C   0  0
   11.9000   -8.0276    0.0000 C   0  0
   13.3000   -8.0276    0.0000 C   0  0
   13.3000  -10.4524    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  2  7  1  0
  7  8  1  0
  6  9  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
C13773

> <Synonyms>
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine
 D-NONOate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine

> <Canonical_Smiles>
CCN(CC)N([O-])N=O

> <MMDid>
9666

> <Molecular_Formula>
C4H10N3O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
132.076753

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
    4.9000   -7.9333    0.0000 C   0  0
    4.9000   -9.3333    0.0000 C   0  0
    6.1124  -10.0333    0.0000 C   0  0
    7.3249   -9.3333    0.0000 C   0  0
    7.3249   -7.9333    0.0000 C   0  0
    6.1124   -7.2333    0.0000 N   0  0
    8.5391   -7.2333    0.0000 C   0  0
    9.7515   -7.9333    0.0000 C   0  0
   10.9640   -7.2333    0.0000 N   0  0
   12.1784   -7.9345    0.0000 C   0  0
   13.3909   -7.2345    0.0000 C   0  0
   13.3909   -5.8345    0.0000 C   0  0
   12.1764   -5.1333    0.0000 C   0  0
   10.9640   -5.8333    0.0000 C   0  0
   14.6057   -5.1331    0.0000 C   0  0
   15.8189   -5.8336    0.0000 C   0  0
   14.6057   -3.7333    0.0000 O   0  0
   15.8189   -7.2333    0.0000 C   0  0
   17.0314   -7.9333    0.0000 C   0  0
   18.2438   -7.2333    0.0000 C   0  0
   18.2438   -5.8336    0.0000 C   0  0
   17.0314   -5.1336    0.0000 C   0  0
   19.4584   -7.9346    0.0000 N   0  0
   20.6726   -7.2336    0.0000 S   0  0
   19.9733   -6.0200    0.0000 O   0  0
   21.3733   -8.4467    0.0000 O   0  0
   21.8867   -6.5333    0.0000 C   0  0
    3.6876   -7.2333    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
  1 28  1  0
M  END
> <Source_Id>
C13776

> <Synonyms>
E-4031

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E-4031

> <Canonical_Smiles>
Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(NS(=O)(=O)C)cc3)n1

> <MMDid>
9667

> <Molecular_Formula>
C21H27N3O3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.177313

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   17.6400  -11.3400    0.0000 N   0  0
   19.0400  -11.3400    0.0000 C   0  0
   19.4726  -10.0085    0.0000 N   0  0
   18.3400   -9.1856    0.0000 C   0  0
   17.2074  -10.0085    0.0000 C   0  0
   18.3400   -7.7700    0.0000 O   0  0
   19.8629  -12.4726    0.0000 O   0  0
   16.8171  -12.4726    0.0000 N   0  0
   15.4171  -12.4726    0.0000 C   0  0
   14.7183  -13.6828    0.0000 C   0  0
   21.8975  -10.0085    0.0000 C   0  0
   20.6851   -9.3085    0.0000 C   0  0
   24.3224  -10.0085    0.0000 C   0  0
   23.1099   -9.3085    0.0000 C   0  0
   25.5097   -9.3227    0.0000 N   0  0
   26.6945  -10.0065    0.0000 C   0  0
   27.9068   -9.3063    0.0000 C   0  0
   27.9066   -7.9063    0.0000 N   0  0
   26.7218   -7.2225    0.0000 C   0  0
   25.5094   -7.9227    0.0000 C   0  0
   29.1347   -7.1967    0.0000 C   0  0
   13.3003  -13.6788    0.0000 O   0  0
   12.8577  -15.0221    0.0000 C   0  0
   13.9985  -15.8581    0.0000 C   0  0
   15.1461  -15.0315    0.0000 C   0  0
   11.4577  -15.0221    0.0000 C   0  0
   10.7755  -13.8402    0.0000 C   0  0
    9.3755  -13.8400    0.0000 C   0  0
    8.6754  -15.0524    0.0000 C   0  0
    9.3576  -16.2343    0.0000 C   0  0
   10.7576  -16.2344    0.0000 C   0  0
    7.2800  -15.0523    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  2  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
  3 12  1  0
 13 14  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 18 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 10 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
 29 32  1  0
M  END
> <Source_Id>
C13777
DB04957

> <Synonyms>
Azimilide
Azimilide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Azimilide

> <Canonical_Smiles>
CN1CCN(CCCCN2C(=O)CN(\N=C\c3oc(cc3)c4ccc(Cl)cc4)C2=O)CC1

> <MMDid>
9668

> <Molecular_Formula>
C23H28ClN5O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.18806771

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
    8.1173  -10.6364    0.0000 C   0  0
    8.1173  -12.0360    0.0000 C   0  0
    9.3293  -12.7357    0.0000 C   0  0
   10.5414  -12.0360    0.0000 C   0  0
   10.5414  -10.6364    0.0000 C   0  0
    9.3293   -9.9367    0.0000 C   0  0
   11.7534  -12.7357    0.0000 O   0  0
   12.9654  -12.0360    0.0000 C   0  0
   12.9654  -10.6364    0.0000 C   0  0
   11.7534   -9.9367    0.0000 C   0  0
    6.9053   -9.9367    0.0000 C   0  0
    5.6914   -9.2369    0.0000 N   0  0
   11.7534   -8.5371    0.0000 N   0  0
   13.6687  -13.2489    0.0000 C   0  0
   14.1802   -9.9351    0.0000 O   0  0
   12.9675   -7.8362    0.0000 S   0  0
   10.5434   -7.8386    0.0000 C   0  0
   12.2692   -6.6245    0.0000 O   0  0
   13.6687   -9.0503    0.0000 O   0  0
   14.1820   -7.1376    0.0000 C   0  0
   15.3928   -7.8393    0.0000 C   0  0
   14.3733  -12.0400    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  1 11  1  0
 11 12  3  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  1  0
 16 18  2  0
 16 19  2  0
 16 20  1  0
 20 21  1  0
  8 22  1  0
M  END
> <Source_Id>
C13778

> <Synonyms>
HMR1556

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HMR1556

> <Canonical_Smiles>
CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(cc12)C#N

> <MMDid>
9669

> <Molecular_Formula>
C15H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.114379

$$$$

  SciTegic01210910582D

 29 33  0  0  0  0            999 V2000
    7.0933  -13.5800    0.0000 C   0  0
    7.0933  -14.9800    0.0000 C   0  0
    8.3058  -15.6800    0.0000 C   0  0
    9.5182  -14.9800    0.0000 C   0  0
    9.5182  -13.5800    0.0000 C   0  0
    8.3058  -12.8800    0.0000 C   0  0
   10.7306  -15.6800    0.0000 C   0  0
   11.9431  -14.9800    0.0000 C   0  0
   11.9431  -13.5800    0.0000 C   0  0
   10.7306  -12.8800    0.0000 C   0  0
   13.1555  -15.6800    0.0000 C   0  0
   14.3679  -14.9800    0.0000 C   0  0
   14.3679  -13.5800    0.0000 C   0  0
   13.1555  -12.8800    0.0000 C   0  0
    9.7533  -11.9000    0.0000 C   0  0
   11.7133  -11.9000    0.0000 C   0  0
   13.0667  -11.5267    0.0000 C   0  0
    8.4000  -11.5267    0.0000 C   0  0
   10.7306  -17.0800    0.0000 O   0  0
   14.0639  -12.5093    0.0000 C   0  0
   15.4135  -12.1370    0.0000 C   0  0
   15.7659  -10.7821    0.0000 N   0  0
   14.7686   -9.7994    0.0000 C   0  0
   13.4190  -10.1717    0.0000 C   0  0
    8.0476  -10.1717    0.0000 C   0  0
    6.6980   -9.7994    0.0000 C   0  0
    5.7008  -10.7820    0.0000 N   0  0
    6.0532  -12.1370    0.0000 C   0  0
    7.4028  -12.5093    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 10 16  1  0
 16 17  1  0
 15 18  1  0
  7 19  2  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 29  1  0
M  END
> <Source_Id>
C13779

> <Synonyms>
XE991

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
XE991

> <Canonical_Smiles>
O=C1c2ccccc2C(Cc3ccncc3)(Cc4ccncc4)c5ccccc15

> <MMDid>
9670

> <Molecular_Formula>
C26H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.157563

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
   27.5800  -17.2200    0.0000 C   0  0
   27.5800  -18.6200    0.0000 C   0  0
   28.7700  -19.3200    0.0000 C   0  0
   30.0300  -18.6200    0.0000 C   0  0
   30.0300  -17.2200    0.0000 C   0  0
   28.7700  -16.5200    0.0000 C   0  0
   31.3600  -19.0400    0.0000 N   0  0
   32.1300  -17.9200    0.0000 C   0  0
   31.3600  -16.8000    0.0000 C   0  0
   33.5300  -17.9200    0.0000 O   0  0
   31.7800  -20.3000    0.0000 C   0  0
   33.1100  -20.3000    0.0000 C   0  0
   31.0800  -21.5600    0.0000 C   0  0
   31.7800  -22.7500    0.0000 C   0  0
   33.1100  -22.7500    0.0000 C   0  0
   33.8100  -21.5600    0.0000 C   0  0
   32.3400  -15.7500    0.0000 C   0  0
   30.3100  -15.7500    0.0000 C   0  0
   30.3100  -14.3500    0.0000 C   0  0
   31.5000  -13.6500    0.0000 C   0  0
   31.5000  -12.2500    0.0000 C   0  0
   30.3100  -11.5500    0.0000 N   0  0
   29.1200  -12.2500    0.0000 C   0  0
   29.1200  -13.6500    0.0000 C   0  0
   33.7400  -15.7500    0.0000 C   0  0
   34.4400  -17.0100    0.0000 C   0  0
   35.8400  -17.0100    0.0000 C   0  0
   36.6100  -15.8200    0.0000 N   0  0
   35.8400  -14.5600    0.0000 C   0  0
   34.4400  -14.5600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  2  0
  9 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
M  END
> <Source_Id>
C13780
D04741

> <Synonyms>
Linopirdine
Linopirdine (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Linopirdine

> <Canonical_Smiles>
O=C1N(c2ccccc2)c3ccccc3C1(Cc4ccncc4)Cc5ccncc5

> <MMDid>
9671

> <Molecular_Formula>
C26H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.168462

$$$$

  SciTegic01210910582D

 32 37  0  0  0  0            999 V2000
    6.9548   -9.1479    0.0000 C   0  0
    6.9548  -10.5479    0.0000 C   0  0
    8.1672  -11.2479    0.0000 C   0  0
    9.3797  -10.5479    0.0000 C   0  0
    9.3797   -9.1479    0.0000 C   0  0
    8.1672   -8.4479    0.0000 C   0  0
   10.7112  -10.9805    0.0000 N   0  0
   11.5341   -9.8479    0.0000 C   0  0
   10.7112   -8.7153    0.0000 C   0  0
   12.8656   -9.4153    0.0000 C   0  0  1  0  0  0
   12.8656   -8.0153    0.0000 C   0  0  2  0  0  0
   11.5341   -7.5826    0.0000 C   0  0
   14.0780  -10.1153    0.0000 C   0  0  2  0  0  0
   15.2904   -9.4153    0.0000 C   0  0  1  0  0  0
   15.2904   -8.0153    0.0000 C   0  0
   14.0780   -7.3153    0.0000 C   0  0
   14.0780  -11.5153    0.0000 C   0  0
   15.2904  -12.2153    0.0000 C   0  0
   16.5029  -11.5153    0.0000 C   0  0  1  0  0  0
   16.5029  -10.1153    0.0000 C   0  0
   17.7153  -12.2153    0.0000 O   0  0
   18.9277  -11.5153    0.0000 C   0  0  1  0  0  0
   18.9277  -10.1153    0.0000 C   0  0
   17.7153   -9.4153    0.0000 C   0  0
   12.8800  -10.8267    0.0000 C   0  0
   16.5200   -8.7267    0.0000 O   0  0
   20.1593  -12.2264    0.0000 C   0  0
   14.0933   -8.7267    0.0000 C   0  0
   20.1492   -9.4099    0.0000 O   0  0
   21.3721  -11.5261    0.0000 C   0  0
   20.1593  -13.6267    0.0000 C   0  0
   21.3724  -12.9268    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 14 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 24  2  0
 10 25  1  6
 14 26  1  6
 22 27  1  1
 13 28  1  1
 23 29  2  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
M  END
> <Source_Id>
C13782

> <Synonyms>
Paxilline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paxilline

> <Canonical_Smiles>
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O

> <MMDid>
9672

> <Molecular_Formula>
C27H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.240959

$$$$

  SciTegic01210910582D

 38 44  0  0  0  0            999 V2000
    7.0735   -9.3523    0.0000 C   0  0
    7.0735  -10.7535    0.0000 C   0  0
    8.2868  -11.4540    0.0000 C   0  0
    9.5001  -10.7535    0.0000 C   0  0
    9.5001   -9.3523    0.0000 C   0  0
    8.2868   -8.6518    0.0000 C   0  0
   10.7136  -11.4540    0.0000 N   0  3
   11.9270  -10.7535    0.0000 C   0  0
   11.9270   -9.3523    0.0000 C   0  0
   10.7136   -8.6518    0.0000 C   0  0
   10.7136   -7.2508    0.0000 N   0  0
   11.6971   -6.2700    0.0000 C   0  0
   13.0983   -6.2700    0.0000 C   0  0
   13.7988   -7.4834    0.0000 C   0  0
   15.1999   -7.4834    0.0000 C   0  0
   15.9005   -6.2700    0.0000 C   0  0
   15.1999   -5.0567    0.0000 C   0  0
   13.7988   -5.0567    0.0000 C   0  0
   17.3016   -6.2700    0.0000 C   0  0
   18.2824   -7.2508    0.0000 N   0  0
   18.2824   -8.6518    0.0000 C   0  0
   17.0690   -9.3524    0.0000 C   0  0
   17.0690  -10.7536    0.0000 C   0  0
   18.2824  -11.4541    0.0000 N   0  3
   19.4959  -10.7536    0.0000 C   0  0
   19.4959   -9.3524    0.0000 C   0  0
   20.7092  -11.4541    0.0000 C   0  0
   21.9225  -10.7536    0.0000 C   0  0
   21.9225   -9.3524    0.0000 C   0  0
   20.7092   -8.6518    0.0000 C   0  0
   11.5071  -12.8362    0.0000 C   0  0
   17.4426  -12.8363    0.0000 C   0  0
   13.3495  -12.8363    0.0000 C   0  0
   13.3495  -14.2367    0.0000 C   0  0
   14.5623  -14.9368    0.0000 C   0  0
   15.7750  -14.2366    0.0000 C   0  0
   15.7749  -12.8363    0.0000 C   0  0
   14.5622  -12.1361    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 26 30  1  0
  7 31  1  0
 24 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 32 37  1  0
M  CHG  2   7   1  24   1
M  END
> <Source_Id>
C13783

> <Synonyms>
UCL 1684
 6,10-Diaza-3(1,3)8,(1,4)-dibenzena-1,5(1,4)- diquinolinacyclodecaphane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UCL 1684

> <Canonical_Smiles>
C1Nc2cc[n+](Cc3cccc(C[n+]4ccc(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27

> <MMDid>
9673

> <Molecular_Formula>
C34H30N4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
494.248144

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   14.3700  -10.1451    0.0000 C   0  0
   12.6434  -10.1043    0.0000 C   0  0
   16.2424  -10.1043    0.0000 N   0  0
   14.3700  -11.4108    0.0000 C   0  0
   14.3760   -8.9028    0.0000 C   0  0
   11.9668   -8.8443    0.0000 C   0  0
   11.9435  -11.3001    0.0000 C   0  0
   17.3507   -9.2993    0.0000 C   0  0
   16.6684  -11.4051    0.0000 N   0  0
   13.1860  -12.0934    0.0000 C   0  0
   15.5541  -12.0934    0.0000 C   0  0
   15.6008   -8.2028    0.0000 C   0  0
   13.1626   -8.2028    0.0000 C   0  0
   10.5785   -8.8795    0.0000 C   0  0
   11.9493   -7.6311    0.0000 Cl  0  0
   10.5494  -11.2941    0.0000 C   0  0
   18.4648  -10.1043    0.0000 C   0  0
   18.0390  -11.4051    0.0000 C   0  0
   13.1860  -13.4583    0.0000 C   0  0
   15.5541  -13.4583    0.0000 C   0  0
   15.5951   -6.7912    0.0000 C   0  0
   13.1569   -6.7969    0.0000 C   0  0
    9.8671  -10.0750    0.0000 C   0  0
   14.3700  -14.1407    0.0000 C   0  0
   14.3700   -6.0912    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  2  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
 10 19  2  0
 11 20  1  0
 12 21  1  0
 13 22  2  0
 14 23  2  0
 19 24  1  0
 21 25  2  0
 16 23  1  0
 17 18  1  0
 20 24  2  0
 22 25  1  0
M  END
> <Source_Id>
C13784

> <Synonyms>
TRAM-34
 1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
TRAM-34

> <Canonical_Smiles>
Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4cccn4

> <MMDid>
9674

> <Molecular_Formula>
C22H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.10802571

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   14.5231  -10.2532    0.0000 C   0  0
   12.7782  -10.2591    0.0000 C   0  0
   14.5231  -11.5324    0.0000 C   0  0
   14.5292   -8.9976    0.0000 C   0  0
   12.0944   -8.9857    0.0000 C   0  0
   12.0707  -11.4677    0.0000 C   0  0
   13.3265  -12.2223    0.0000 C   0  0
   15.7199  -12.2223    0.0000 C   0  0
   15.7671   -8.2902    0.0000 C   0  0
   13.3029   -8.2902    0.0000 C   0  0
   10.6912   -9.0213    0.0000 C   0  0
   12.0772   -7.7596    0.0000 Cl  0  0
   10.6619  -11.4616    0.0000 C   0  0
   13.3265  -13.6018    0.0000 C   0  0
   15.7199  -13.6018    0.0000 C   0  0
   15.7613   -6.8636    0.0000 C   0  0
   13.2971   -6.8693    0.0000 C   0  0
    9.9722  -10.2295    0.0000 C   0  0
   14.5231  -14.2914    0.0000 C   0  0
   14.5231   -6.1562    0.0000 C   0  0
   15.9133  -10.2566    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  2  0
 14 19  1  0
 16 20  2  0
 13 18  1  0
 15 19  2  0
 17 20  1  0
  1 21  1  0
M  END
> <Source_Id>
C13785

> <Synonyms>
TRAM-3
 (2-Chlorophenyl)diphenylmethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
TRAM-3

> <Canonical_Smiles>
OC(c1ccccc1)(c2ccccc2)c3ccccc3Cl

> <MMDid>
9675

> <Molecular_Formula>
C19H15ClO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.08114271

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   20.7975  -13.6548    0.0000 C   0  0
   20.7975  -15.0573    0.0000 C   0  0
   22.0150  -15.7585    0.0000 C   0  0
   23.2254  -15.0573    0.0000 C   0  0
   23.2254  -13.6548    0.0000 C   0  0
   22.0150  -12.9536    0.0000 C   0  0
   24.4312  -15.7514    0.0000 C   0  0
   25.6424  -15.0501    0.0000 C   0  0
   26.8536  -15.7442    0.0000 O   0  0
   28.0648  -15.0430    0.0000 C   0  0
   29.2760  -15.7373    0.0000 C   0  0
   30.4872  -15.0360    0.0000 N   0  0
   24.4329  -17.1538    0.0000 C   0  0
   23.2958  -17.9703    0.0000 C   0  0
   23.7310  -19.3051    0.0000 S   0  0
   25.1353  -19.3012    0.0000 C   0  0
   25.5633  -17.9640    0.0000 C   0  0
   25.6393  -13.6477    0.0000 O   0  0
   30.5019  -13.6446    0.0000 C   0  0
   31.6022  -12.7746    0.0000 C   0  0
   31.5835  -15.9181    0.0000 C   0  0
   32.9644  -13.0860    0.0000 C   0  0
   32.9515  -15.6115    0.0000 C   0  0
   33.5612  -14.3498    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  7 13  1  0
 14 15  1  0
  4  7  1  0
  1  2  1  0
  7  8  1  0
 13 14  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  2  3  1  0
  8 18  2  0
  8  9  1  0
 12 19  1  0
  3  4  1  0
 19 20  1  0
  9 10  1  0
 12 21  1  0
  4  5  1  0
 20 22  1  0
 10 11  1  0
 21 23  1  0
  5  6  1  0
 22 24  1  0
 23 24  1  0
M  END
> <Source_Id>
C13786

> <Synonyms>
Cetiedil

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cetiedil

> <Canonical_Smiles>
O=C(OCCN1CCCCCC1)C(C2CCCCC2)c3ccsc3

> <MMDid>
9676

> <Molecular_Formula>
C20H31NO2S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.20755

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    7.8003   -6.3153    0.0000 O   0  0
    9.0068   -5.6187    0.0000 C   0  0
   10.2131   -6.3153    0.0000 C   0  0
   11.4195   -5.6187    0.0000 C   0  0
   12.6260   -6.3153    0.0000 C   0  0
   13.8324   -5.6187    0.0000 C   0  0
   15.0388   -6.3153    0.0000 C   0  0
   17.7760   -5.6187    0.0000 C   0  0
   18.9824   -6.3153    0.0000 C   0  0
   20.1888   -5.6187    0.0000 C   0  0
   21.3952   -6.3153    0.0000 C   0  0
   22.6017   -5.6187    0.0000 C   0  0
   23.8081   -6.3153    0.0000 C   0  0
   25.0146   -5.6187    0.0000 C   0  0
   26.2210   -6.3153    0.0000 C   0  0
   27.4274   -5.6187    0.0000 C   0  0
   28.6339   -6.3153    0.0000 C   0  0
   29.8403   -5.6187    0.0000 C   0  0
   28.6339   -7.7082    0.0000 C   0  0
   16.5775   -6.3152    0.0000 C   0  0
    9.0068   -4.2256    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  0
  7 20  2  0
  2 21  2  0
M  END
> <Source_Id>
C13787
LMFA01020001

> <Synonyms>
17-Methyl-6Z-octadecenoic acid
 17-Methyl-6Z-octadecenoate
LMFA01020001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
17-Methyl-6Z-octadecenoic acid

> <Canonical_Smiles>
CC(C)CCCCCCCCC\C=C/CCCCC(=O)O

> <MMDid>
9677

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910582D

 31 35  0  0  0  0            999 V2000
   12.0123   -8.8702    0.0000 C   0  0
   10.8223   -8.1733    0.0000 C   0  0
   10.8315   -6.8041    0.0000 C   0  0
    9.6503   -6.1114    0.0000 C   0  0
    8.4598   -6.7881    0.0000 C   0  0
    8.4508   -8.1573    0.0000 C   0  0
    9.6320   -8.8500    0.0000 C   0  0
   13.1965   -6.8072    0.0000 C   0  0
   13.1860   -8.1763    0.0000 C   0  0
   14.3665   -8.8700    0.0000 C   0  0
   15.6042   -8.1946    0.0000 C   0  0
   15.5680   -6.8254    0.0000 C   0  0
   14.3875   -6.1317    0.0000 C   0  0
   12.6872  -10.0560    0.0000 C   0  0
   14.0603  -10.0560    0.0000 C   0  0
   14.7468  -11.2452    0.0000 C   0  0
   15.4334  -12.4343    0.0000 C   0  0
   16.8064  -12.4343    0.0000 N   0  0
   17.4073  -11.2047    0.0000 C   0  0
   18.7482  -10.8955    0.0000 C   0  0
   17.4112  -13.6746    0.0000 C   0  0
   19.8252  -11.7438    0.0000 C   0  0
   18.7529  -13.9775    0.0000 C   0  0
   19.8234  -13.1151    0.0000 C   0  0
   11.3141  -10.0560    0.0000 C   0  0
   11.3071  -11.4291    0.0000 C   0  0
   10.1147  -12.1096    0.0000 C   0  0
   10.1077  -13.4827    0.0000 C   0  0
   11.2933  -14.1752    0.0000 C   0  0
   12.4860  -13.4947    0.0000 C   0  0
   12.4928  -12.1216    0.0000 C   0  0
  5  6  1  0
 14 15  1  0
  6  7  2  0
 15 16  3  0
  7  2  1  0
 16 17  1  0
  1  9  1  0
 17 18  1  0
  8  3  1  0
 18 19  1  0
 19 20  1  0
  2  1  1  0
 18 21  1  0
  2  3  2  0
 20 22  1  0
  3  4  1  0
 21 23  1  0
  8  9  2  0
 22 24  1  0
 23 24  1  0
  9 10  1  0
  1 25  1  0
 10 11  2  0
 25 26  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4  5  2  0
  1 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <Source_Id>
C13788

> <Synonyms>
UCL 1608

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UCL 1608

> <Canonical_Smiles>
C(C#CCC1(Cc2ccccc2)c3ccccc3c4ccccc14)N5CCCCCC5

> <MMDid>
9678

> <Molecular_Formula>
C30H31N

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.245649

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
    9.8467  -14.5600    0.0000 O   0  0
   11.0591  -13.8600    0.0000 C   0  0
   12.2716  -14.5600    0.0000 C   0  0  2  0  0  0
   13.4840  -13.8600    0.0000 C   0  0
   14.6964  -14.5600    0.0000 C   0  0
   15.9089  -13.8600    0.0000 C   0  0
   17.1213  -14.5600    0.0000 C   0  0
   18.3337  -13.8600    0.0000 C   0  0
   19.5462  -14.5600    0.0000 C   0  0
   20.7586  -13.8600    0.0000 C   0  0
   21.9711  -14.5600    0.0000 C   0  0
   23.1835  -13.8600    0.0000 C   0  0
   24.3959  -14.5600    0.0000 C   0  0
   25.6084  -13.8600    0.0000 C   0  0
   26.8208  -14.5600    0.0000 C   0  0
   11.0591  -12.4600    0.0000 O   0  0
   12.2716  -15.9600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  2  0
  3 17  1  6
M  END
> <Source_Id>
C13790
LMFA01050001

> <Synonyms>
2S-Hydroxytetradecanoic acid
 2S-Hydroxytetradecanoate
LMFA01050001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2S-Hydroxytetradecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCC[C@H](O)C(=O)O

> <MMDid>
9679

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    7.6889  -12.3318    0.0000 O   0  0
    8.9072  -11.6285    0.0000 C   0  0
   10.1253  -12.3318    0.0000 C   0  0
   11.3435  -11.6285    0.0000 C   0  0
   12.5618  -12.3318    0.0000 C   0  0
   13.7800  -11.6285    0.0000 C   0  0
   14.9983  -12.3318    0.0000 C   0  0  2  0  0  0
    8.9072  -10.2218    0.0000 O   0  0
   16.2624  -12.3318    0.0000 C   0  0  2  0  0  0
   17.4806  -11.6285    0.0000 C   0  0
   18.6988  -12.3318    0.0000 C   0  0
   19.9171  -11.6285    0.0000 C   0  0
   21.1353  -12.3318    0.0000 C   0  0
   22.3534  -11.6285    0.0000 C   0  0
   23.5717  -12.3318    0.0000 C   0  0
   24.7899  -11.6285    0.0000 C   0  0
   26.0081  -12.3318    0.0000 C   0  0
   27.2264  -11.6285    0.0000 C   0  0
   28.4617  -12.3318    0.0000 C   0  0
   29.6808  -11.6285    0.0000 C   0  0
   15.7267  -13.3933    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  2  8  2  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7  9  1  0
  7 21  1  0
  9 21  1  0
M  END
> <Source_Id>
C13791
LMFA01070001

> <Synonyms>
(6R,7S)-6,7-Epoxyoctadecanoic acid
 6R,7S-Epoxy-octadecanoic acid
 6R,7S-Epoxy-octadecanoate
LMFA01070001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(6R,7S)-6,7-Epoxyoctadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)O

> <MMDid>
9680

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    4.6834  -14.9401    0.0000 O   0  0
    5.9002  -14.2376    0.0000 C   0  0
    7.1170  -14.9401    0.0000 C   0  0
    8.3338  -14.2376    0.0000 C   0  0
    9.5506  -14.9401    0.0000 C   0  0
   10.7674  -14.2376    0.0000 C   0  0
    5.9002  -12.8326    0.0000 O   0  0
    7.1188  -16.3452    0.0000 O   0  0
    8.1023  -17.3287    0.0000 C   0  0
   12.1085  -14.2197    0.0000 C   0  0
   13.3238  -14.9214    0.0000 C   0  0
   14.5391  -14.2197    0.0000 C   0  0
   15.7543  -14.9214    0.0000 C   0  0
   16.9696  -14.2197    0.0000 C   0  0
   18.1848  -14.9214    0.0000 C   0  0
   19.4001  -14.2197    0.0000 C   0  0
   20.6154  -14.9214    0.0000 C   0  0
   21.8306  -14.2197    0.0000 C   0  0
   23.0459  -14.9214    0.0000 C   0  0
   24.2611  -14.2197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 10  2  0
M  END
> <Source_Id>
C13792
LMFA01080001

> <Synonyms>
2-Methoxy-5Z-hexadecenoic acid
 2-Methoxy-5Z-hexadecenoate
 (5Z)-2-Methoxyhexadecenoic acid
LMFA01080001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxy-5Z-hexadecenoic acid

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCC(OC)C(=O)O

> <MMDid>
9681

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   14.7001  -15.2600    0.0000 O   0  0
   15.9125  -14.5600    0.0000 C   0  0
   17.1249  -15.2600    0.0000 C   0  0
   18.3374  -14.5600    0.0000 C   0  0
   19.5498  -15.2600    0.0000 C   0  0
   20.7622  -14.5600    0.0000 C   0  0
   21.9747  -15.2600    0.0000 C   0  0
   23.1871  -14.5600    0.0000 C   0  0
   15.9125  -13.1600    0.0000 O   0  0
   18.3374  -13.1600    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  2  0
  4 10  1  0
M  END
> <Source_Id>
C13793
LMFA01090001

> <Synonyms>
3-Bromo-2Z-heptenoic acid
 3-Bromo-2Z-heptenoate
 (2Z)-3-Bromoheptenoic acid
LMFA01090001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Bromo-2Z-heptenoic acid

> <Canonical_Smiles>
CCCC\C(=C\C(=O)O)\Br

> <MMDid>
9682

> <Molecular_Formula>
C7H11BrO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.9942426

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
   14.2429  -10.0816    0.0000 N   0  0
   12.8353  -10.0823    0.0000 C   0  0
   12.4011  -11.4214    0.0000 N   0  0
   13.5404  -12.2480    0.0000 N   0  0
   14.6787  -11.4200    0.0000 C   0  0
   14.9383   -9.0926    0.0000 C   0  0
   11.9881   -9.1103    0.0000 C   0  0
   14.9441   -7.7623    0.0000 C   0  0
   16.0972   -9.7666    0.0000 C   0  0
   11.9827   -7.7328    0.0000 C   0  0
   10.7701   -9.7724    0.0000 C   0  0
   13.4070   -6.7866    0.0000 C   0  0
   16.1091   -7.1001    0.0000 C   0  0
   17.2619   -9.1045    0.0000 C   0  0
   10.8528   -6.9996    0.0000 C   0  0
    9.5876   -9.0453    0.0000 C   0  0
   17.2677   -7.7623    0.0000 C   0  0
    9.5822   -7.6619    0.0000 C   0  0
   16.0385  -11.7821    0.0000 N   0  0
   16.4065  -13.1474    0.0000 C   0  0
   17.7582  -13.5075    0.0000 C   0  0
   18.7460  -12.5168    0.0000 N   0  0
   18.3779  -11.1515    0.0000 C   0  0
   17.0261  -10.7915    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  6  1  0
  2  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 11 16  1  0
 13 17  2  0
 15 18  1  0
 10 12  1  0
 14 17  1  0
 16 18  2  0
  5  1  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
M  END
> <Source_Id>
C13794

> <Synonyms>
Pitrazepin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pitrazepin

> <Canonical_Smiles>
C1CN(CCN1)c2nnc3c4ccccc4Cc5ccccc5n23

> <MMDid>
9683

> <Molecular_Formula>
C19H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.164045

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    5.1800  -12.2267    0.0000 O   0  0
    6.3924  -11.5267    0.0000 C   0  0
    7.6049  -12.2267    0.0000 C   0  0  2  0  0  0
    8.8173  -11.5267    0.0000 C   0  0
   10.0297  -12.2267    0.0000 C   0  0
   11.2422  -11.5267    0.0000 C   0  0
   12.4546  -12.2267    0.0000 C   0  0
   13.6670  -11.5267    0.0000 C   0  0
   14.8795  -12.2267    0.0000 C   0  0
   16.0919  -11.5267    0.0000 C   0  0
   17.3044  -12.2267    0.0000 C   0  0
   18.5168  -11.5267    0.0000 C   0  0
   19.7292  -12.2267    0.0000 C   0  0
   20.9417  -11.5267    0.0000 C   0  0
    6.3924  -10.1267    0.0000 O   0  0
    7.6049  -13.6267    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  2  0
  3 16  1  6
M  END
> <Source_Id>
C13795
LMFA01100001

> <Synonyms>
2S-Amino-tridecanoic acid
 2S-Amino-tridecanoate
 (S)-2-Aminotridecanoic acid
LMFA01100001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2S-Amino-tridecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](N)C(=O)O

> <MMDid>
9684

> <Molecular_Formula>
C13H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.204179

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    9.5962   -8.2947    0.0000 C   0  0
   10.2910   -9.5071    0.0000 C   0  0
   11.6883   -9.5115    0.0000 C   0  0
   12.3909   -8.3036    0.0000 C   0  0
   11.6961   -7.0912    0.0000 C   0  0
   10.2986   -7.0868    0.0000 C   0  0
   13.7899   -8.3027    0.0000 C   0  0
   14.4881   -9.5207    0.0000 N   0  0
   15.8917   -9.5251    0.0000 N   0  0
   16.5975   -8.3118    0.0000 C   0  0
   15.8995   -7.0938    0.0000 C   0  0
   14.4957   -7.0893    0.0000 C   0  0
   16.5797  -10.7336    0.0000 C   0  0
   17.9765  -10.7336    0.0000 C   0  0
   18.6712  -11.9460    0.0000 C   0  0
   20.0679  -11.9460    0.0000 C   0  0
   20.7628  -13.1584    0.0000 O   0  0
    8.1924   -8.2901    0.0000 O   0  0
   18.0013   -8.3162    0.0000 N   0  0
   20.7718  -10.7314    0.0000 O   0  0
    7.4944   -7.0722    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  7  1  0
  6  1  1  0
  9 13  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 16 17  1  0
  4  5  1  0
  1 18  1  0
  5  6  2  0
 10 19  2  0
  7  8  2  0
 16 20  2  0
  8  9  1  0
 18 21  1  0
M  END
> <Source_Id>
C13796

> <Synonyms>
SR95531

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SR95531

> <Canonical_Smiles>
COc1ccc(cc1)C2=NN(CCCC(=O)O)C(=N)C=C2

> <MMDid>
9685

> <Molecular_Formula>
C15H17N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.126992

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   15.9070   -9.8770    0.0000 C   0  0  1  0  0  0
   14.7354  -10.5531    0.0000 C   0  0  1  0  0  0
   15.9070   -8.5248    0.0000 C   0  0  1  0  0  0
   18.2499   -9.8770    0.0000 C   0  0
   13.5697   -9.8770    0.0000 C   0  0  1  0  0  0
   14.7296  -11.9053    0.0000 C   0  0
   17.0901   -7.8487    0.0000 N   0  0
   14.7354   -7.8487    0.0000 C   0  0
   15.9010   -6.9407    0.0000 C   0  0
   18.2499   -8.5248    0.0000 C   0  0
   12.3865  -10.5531    0.0000 C   0  0  2  0  0  0
   13.5697   -8.5248    0.0000 C   0  0
   13.5697  -12.5814    0.0000 C   0  0
   12.3865  -11.9053    0.0000 C   0  0  2  0  0  0
   11.2209   -9.8770    0.0000 C   0  0
   12.3749   -9.2009    0.0000 C   0  0
   11.2209  -12.5814    0.0000 C   0  0
   10.0494  -10.5531    0.0000 C   0  0
   10.0494  -11.9053    0.0000 C   0  0  2  0  0  0
    8.8662  -12.5814    0.0000 O   0  0
   12.3560   -7.8256    0.0000 O   0  0
   19.4481   -7.8365    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 14 17  1  6
 15 18  1  0
 17 19  1  0
 19 20  1  1
  7 10  2  0
  8 12  1  0
 13 14  1  0
 18 19  1  0
 12 21  2  0
 10 22  1  0
M  END
> <Source_Id>
C13797

> <Synonyms>
RU 5135

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
RU 5135

> <Canonical_Smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=N2)N

> <MMDid>
9686

> <Molecular_Formula>
C18H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.215078

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    3.7800  -12.9267    0.0000 O   0  0
    4.9924  -12.2267    0.0000 C   0  0
    6.2049  -12.9267    0.0000 C   0  0
    7.4173  -12.2267    0.0000 C   0  0
    8.6297  -12.9267    0.0000 C   0  0
    9.8422  -12.2267    0.0000 C   0  0
   11.0546  -12.9267    0.0000 C   0  0
   12.2670  -12.2267    0.0000 C   0  0
   13.4795  -12.9267    0.0000 C   0  0
   14.6919  -12.2267    0.0000 C   0  0
   15.9044  -12.9267    0.0000 O   0  0
   17.1168  -12.2267    0.0000 C   0  0
   18.3292  -12.9267    0.0000 C   0  0
   19.5417  -12.2267    0.0000 C   0  0
   20.7541  -12.9267    0.0000 C   0  0
   21.9665  -12.2267    0.0000 C   0  0
   23.1790  -12.9267    0.0000 C   0  0
   24.3914  -12.2267    0.0000 C   0  0
    4.9924  -10.8267    0.0000 O   0  0
   16.7533  -10.8733    0.0000 C   0  0
   15.0733  -10.8733    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  2  0
 12 20  2  0
 10 21  2  0
 21 20  1  0
M  END
> <Source_Id>
C13798
LMFA01150001

> <Synonyms>
8-(5-Hexyl-furan-2-yl)-octanoic acid
 8-(5-Hexyl-furan-2-yl)-octanoate
LMFA01150001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8-(5-Hexyl-furan-2-yl)-octanoic acid

> <Canonical_Smiles>
CCCCCCc1oc(CCCCCCCC(=O)O)cc1

> <MMDid>
9687

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910582D

 28 32  0  0  0  0            999 V2000
   15.8382   -9.9506    0.0000 C   0  0  2  0  0  0
   14.5054  -10.3836    0.0000 C   0  0
   15.8090   -8.5595    0.0000 C   0  0  2  0  0  0
   16.6618  -11.0844    0.0000 O   0  0
   14.4996  -11.7865    0.0000 C   0  0
   13.2943   -9.6757    0.0000 C   0  0
   14.5921   -7.8527    0.0000 C   0  0
   17.0247   -7.8644    0.0000 N   0  0
   15.8322  -12.2185    0.0000 C   0  0
   13.2943  -12.4759    0.0000 C   0  0
   12.0784  -10.3836    0.0000 C   0  0
   14.5979   -6.4556    0.0000 C   0  0
   13.3939   -8.5536    0.0000 C   0  0
   17.0305   -6.4615    0.0000 C   0  0
   18.2289   -8.5595    0.0000 C   0  0
   12.0784  -11.7807    0.0000 C   0  0
   13.2943  -13.8612    0.0000 O   0  0
   13.3939   -5.7535    0.0000 C   0  0
   15.8207   -5.7594    0.0000 C   0  0
   12.1839   -7.8527    0.0000 C   0  0
   10.8686  -12.4699    0.0000 O   0  0
   12.0784  -14.5634    0.0000 C   0  0
   12.1839   -6.4498    0.0000 C   0  0
   10.8454   -8.2787    0.0000 O   0  0
   10.8511   -6.0109    0.0000 O   0  0
   10.0275   -7.1448    0.0000 C   0  0
   10.8630  -13.8626    0.0000 C   0  0
   16.2532  -13.5512    0.0000 O   0  0
  1  3  1  0
  1  4  1  6
  2  5  2  0
  2  6  1  0
  3  7  1  6
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  2  0
 10 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 23 25  1  0
 24 26  1  0
  5  9  1  0
 11 16  1  0
 14 19  1  0
 20 23  1  0
 25 26  1  0
 21 27  1  0
  1  2  1  0
  9 28  2  0
M  END
> <Source_Id>
C13799

> <Synonyms>
(+)-Hydrastine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Hydrastine

> <Canonical_Smiles>
COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5cc34

> <MMDid>
9688

> <Molecular_Formula>
C21H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.136889

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
    5.7792  -11.0292    0.0000 C   0  0
    6.4917  -11.4375    0.0000 C   0  0
    7.2042  -11.0250    0.0000 C   0  0
    7.9167  -11.4333    0.0000 C   0  0
    8.6292  -11.0208    0.0000 C   0  0
    9.3417  -11.4292    0.0000 C   0  0
    3.5292  -11.0333    0.0000 C   0  0
    4.2417  -11.4417    0.0000 C   0  0
    4.9542  -11.0292    0.0000 C   0  0
   -3.7083  -11.4625    0.0000 O   0  0
   -2.9958  -11.0500    0.0000 C   0  0
   -2.2833  -11.4583    0.0000 C   0  0
   -1.5708  -11.0458    0.0000 C   0  0
   -0.8583  -11.4542    0.0000 C   0  0
   -0.1458  -11.0417    0.0000 C   0  0
    0.5667  -11.4500    0.0000 C   0  0
    1.2792  -11.0375    0.0000 C   0  0
    1.9917  -11.4458    0.0000 C   0  0
    2.7042  -11.0333    0.0000 C   0  0
   -2.9976  -10.2250    0.0000 O   0  0
    3.7414  -10.2361    0.0000 N   0  3
    4.5380  -10.0213    0.0000 O   0  5
    3.1571   -9.6537    0.0000 O   0  0
 12 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  1  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  4  5  1  0
 17 18  1  0
  2  3  1  0
 18 19  1  0
 10 11  1  0
 11 20  2  0
 19  7  2  0
  9  1  2  0
  5  6  1  0
  7 21  1  0
 11 12  1  0
 21 22  1  0
  1  2  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END
> <Source_Id>
C13800
HMDB05049
LMFA01120001

> <Synonyms>
10-Nitro-9Z,12Z-octadecadienoic acid
 10-Nitro-9Z,12Z-octadecadienoate
 (9Z,12Z)-10-Nitrooctadeca-9,12-dienoic acid
10-Nitrolinoleic acid
LMFA01120001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
10-Nitro-9Z,12Z-octadecadienoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C(=C/CCCCCCCC(=O)O)\[N+](=O)[O-]

> <MMDid>
9689

> <Molecular_Formula>
C18H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.225309

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   15.1044  -13.3528    0.0000 C   0  0  2  0  0  0
   15.0990  -14.7461    0.0000 C   0  0  2  0  0  0
   13.8036  -12.8730    0.0000 C   0  0  2  0  0  0
   16.2723  -12.2254    0.0000 C   0  0
   13.7052  -15.1161    0.0000 C   0  0
   16.2492  -15.4342    0.0000 C   0  0
   12.9363  -13.9599    0.0000 C   0  0
   13.4220  -11.5201    0.0000 O   0  0
   17.5095  -12.8324    0.0000 C   0  0
   13.2138  -16.4343    0.0000 O   0  0
   17.4460  -14.7345    0.0000 C   0  0
   18.8914  -12.8324    0.0000 C   0  0
   18.6484  -15.4110    0.0000 C   0  0  2  0  0  0
   20.0880  -12.1329    0.0000 C   0  0
   19.8452  -14.7173    0.0000 C   0  0
   18.6427  -16.8159    0.0000 O   0  0
   21.2907  -12.6400    0.0000 C   0  0
   21.0536  -15.4052    0.0000 C   0  0
   22.4816  -11.9346    0.0000 C   0  0
   23.6842  -12.4418    0.0000 C   0  0
   24.8810  -11.7364    0.0000 O   0  0
   23.6959  -13.8235    0.0000 O   0  0
   22.4467  -15.4000    0.0000 C   0  0
   23.7067  -14.5600    0.0000 C   0  0
   24.9200  -15.2600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  6 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5  7  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C13802
HMDB03034
LMFA03010142

> <Synonyms>
Prostaglandin D3
Prostaglandin D3
LMFA03010142

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin D3

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
9690

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
    9.6600  -11.9467    0.0000 C   0  0
    9.6600  -13.3467    0.0000 C   0  0  2  0  0  0
   10.8724  -14.0467    0.0000 C   0  0
   12.0849  -13.3467    0.0000 C   0  0  1  0  0  0
   12.0849  -11.9467    0.0000 C   0  0  2  0  0  0
   10.8724  -11.2467    0.0000 C   0  0
   13.2973  -14.0467    0.0000 C   0  0
   14.5097  -13.3467    0.0000 C   0  0
   14.5097  -11.9467    0.0000 C   0  0
   13.2973  -11.2467    0.0000 C   0  0
   15.7222  -11.2467    0.0000 C   0  0
   15.7222   -9.8467    0.0000 C   0  0  2  0  0  0
   14.5097   -9.1467    0.0000 C   0  0
   13.2973   -9.8467    0.0000 C   0  0
   18.1470  -11.2467    0.0000 C   0  0
   18.1470   -9.8467    0.0000 C   0  0
   16.9346   -9.1467    0.0000 C   0  0
    8.4476  -14.0467    0.0000 O   0  0
   12.0867  -10.5467    0.0000 C   0  0
   15.7267   -8.4467    0.0000 C   0  0
   12.0869   -9.1478    0.0000 O   0  0
   16.9346   -7.7467    0.0000 C   0  0
   18.1511   -7.0443    0.0000 O   0  0
   15.7262   -7.0490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  6
  5 19  1  1
 12 20  1  1
 14 21  2  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Source_Id>
C13803

> <Synonyms>
Alphaxolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Alphaxolone

> <Canonical_Smiles>
CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@]12C

> <MMDid>
9691

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
   10.6062  -10.1965    0.0000 C   0  0  2  0  0  0
   10.6062  -11.5621    0.0000 C   0  0  2  0  0  0
   11.7889  -12.2449    0.0000 C   0  0
   12.9715  -11.5621    0.0000 C   0  0  1  0  0  0
   12.9715  -10.1965    0.0000 C   0  0  2  0  0  0
   11.7889   -9.5137    0.0000 C   0  0
   14.1541  -12.2449    0.0000 C   0  0
   15.3368  -11.5621    0.0000 C   0  0
   15.3368  -10.1965    0.0000 C   0  0
   14.1541   -9.5137    0.0000 C   0  0
   16.5195   -9.5137    0.0000 C   0  0
   16.5195   -8.1481    0.0000 C   0  0  2  0  0  0
   15.3368   -7.4653    0.0000 C   0  0
   14.1541   -8.1481    0.0000 C   0  0
   18.8848   -9.5137    0.0000 C   0  0
   18.8848   -8.1481    0.0000 C   0  0
   17.7021   -7.4653    0.0000 C   0  0
    9.4236   -9.5137    0.0000 N   0  0
   12.9733   -8.8309    0.0000 C   0  0
    9.4236  -12.2449    0.0000 O   0  0
   16.5238   -6.7825    0.0000 C   0  0
   17.7021   -6.0997    0.0000 C   0  0
   18.8887   -5.4146    0.0000 C   0  0
   16.5235   -5.4192    0.0000 O   0  0
   18.8887   -4.0513    0.0000 Cl  0  0
    9.4236   -8.1200    0.0000 C   0  0
    8.2112   -7.4200    0.0000 C   0  0
    6.9987   -8.1199    0.0000 O   0  0
    6.9987   -9.5136    0.0000 C   0  0
    8.2111  -10.2137    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  1 18  1  1
  5 19  1  1
  2 20  1  6
 12 21  1  1
 17 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 18 30  1  0
M  END
> <Source_Id>
C13804

> <Synonyms>
ORG 20599

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ORG 20599

> <Canonical_Smiles>
C[C@]12C[C@@H]([C@@H](O)C[C@@H]1CCC3C4CCC(C(=O)CCl)[C@@]4(C)CCC23)N5CCOCC5

> <MMDid>
9692

> <Molecular_Formula>
C25H40ClNO3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.26967171

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
    8.1230   -7.6575    0.0000 C   0  0
    8.1230   -9.0581    0.0000 C   0  0
    9.3359   -9.7584    0.0000 C   0  0
   10.5488   -9.0581    0.0000 C   0  0
   10.5488   -7.6575    0.0000 C   0  0
    9.3359   -6.9572    0.0000 C   0  0
   11.8809   -9.4909    0.0000 C   0  0
   12.7042   -8.3578    0.0000 C   0  0
   11.8809   -7.2248    0.0000 N   0  0
   12.4507  -10.7705    0.0000 C   0  0
   13.8436  -10.9168    0.0000 C   0  0
   14.6668   -9.7838    0.0000 N   0  0
   14.0972   -8.5042    0.0000 C   0  0
   14.4199  -12.2118    0.0000 C   0  0
   15.8206  -12.3592    0.0000 O   0  0
   13.5884  -13.3557    0.0000 O   0  0
   16.6395  -11.2325    0.0000 C   0  0
   18.0149  -11.3775    0.0000 C   0  0
   18.8335  -10.2520    0.0000 C   0  0
   20.2092  -10.3973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C13805

> <Synonyms>
N-Butyl-beta-carboline-3-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Butyl-beta-carboline-3-carboxylate

> <Canonical_Smiles>
CCCCOC(=O)c1cc2c(cn1)[nH]c3ccccc23

> <MMDid>
9693

> <Molecular_Formula>
C16H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.121178

$$$$

  SciTegic01210910582D

 31 31  0  0  0  0            999 V2000
    2.0344  -11.9398    0.0000 C   0  0
    3.2462  -11.2382    0.0000 C   0  0
    4.4581  -11.9326    0.0000 C   0  0
    5.6699  -11.2311    0.0000 C   0  0
    6.8817  -11.9255    0.0000 N   0  0
    8.0935  -11.2239    0.0000 C   0  0  2  0  0  0
    9.3053  -11.9185    0.0000 C   0  0
   10.5172  -11.2170    0.0000 N   0  0
   11.7290  -11.9114    0.0000 C   0  0
   12.9408  -11.2098    0.0000 C   0  0
   14.1526  -11.9042    0.0000 C   0  0
   15.3644  -11.2027    0.0000 N   0  0
   16.5762  -11.8973    0.0000 C   0  0
   17.7881  -11.1957    0.0000 C   0  0
   18.9999  -11.8901    0.0000 C   0  0
   20.2117  -11.1885    0.0000 C   0  0
   21.4235  -11.8830    0.0000 N   0  0
   22.6353  -11.1814    0.0000 C   0  0
   23.8471  -11.8760    0.0000 C   0  0
   25.0590  -11.1744    0.0000 C   0  0
   26.2708  -11.8760    0.0000 N   0  0
    5.6668   -9.8279    0.0000 O   0  0
    9.3084  -13.3217    0.0000 O   0  0
    8.0905   -9.8208    0.0000 C   0  0
    9.3040   -9.1166    0.0000 C   0  0
   10.5132   -9.8186    0.0000 C   0  0
   11.7269   -9.1144    0.0000 C   0  0
   11.7239   -7.7113    0.0000 C   0  0
   10.5071   -7.0122    0.0000 C   0  0
    9.2936   -7.7165    0.0000 C   0  0
   12.9376   -7.0070    0.0000 O   0  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
  4 22  2  0
  5  6  1  0
  7 23  2  0
 11 12  1  0
  6 24  1  1
  1  2  1  0
 24 25  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7  8  1  0
 28 31  1  0
M  END
> <Source_Id>
C13806

> <Synonyms>
Philanthotoxin 343

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Philanthotoxin 343

> <Canonical_Smiles>
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN

> <MMDid>
9694

> <Molecular_Formula>
C23H41N5O3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.32094

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
    7.5119  -12.9242    0.0000 C   0  0  2  0  0  0
    8.7241  -13.6241    0.0000 C   0  0
    9.9363  -12.9242    0.0000 C   0  0
   11.1485  -13.6241    0.0000 C   0  0  2  0  0  0
   12.3608  -12.9242    0.0000 C   0  0
   13.5730  -13.6241    0.0000 C   0  0
   14.7852  -12.9242    0.0000 C   0  0
   15.9974  -13.6241    0.0000 C   0  0
   17.2096  -12.9242    0.0000 C   0  0
   11.1485  -15.0238    0.0000 O   0  0
    7.5119  -11.5245    0.0000 C   0  0  2  0  0  0
    6.2988  -13.6241    0.0000 C   0  0
    6.2988  -10.8246    0.0000 C   0  0
    5.0857  -11.5245    0.0000 C   0  0
    6.2988   -9.4249    0.0000 O   0  0
    8.7261  -10.8259    0.0000 C   0  0
    9.9393  -11.5259    0.0000 C   0  0
   11.3392  -11.5259    0.0000 C   0  0
    5.0886  -12.9249    0.0000 O   0  0
   12.5533  -10.8267    0.0000 C   0  0
   13.7667  -11.5267    0.0000 C   0  0
   14.9800  -10.8267    0.0000 C   0  0
   16.1933  -11.5267    0.0000 C   0  0
   17.4067  -10.8267    0.0000 O   0  0
   16.1933  -12.6933    0.0000 O   0  0
  1  2  1  1
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  6
  1 11  1  0
  1 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  6
 16 17  1  0
 17 18  2  0
 12 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C13807
HMDB02363
LMFA03100001

> <Synonyms>
Levuglandin E2
 LGE2
 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid
 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate
Levuglandin E2
LMFA03100001

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Levuglandin E2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H](C=O)[C@@H](C\C=C/CCCC(=O)O)C(=O)C

> <MMDid>
9695

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   10.9750  -11.5251    0.0000 C   0  0  2  0  0  0
   12.1961  -12.2301    0.0000 C   0  0
   13.4172  -11.5251    0.0000 C   0  0
   14.6383  -12.2301    0.0000 C   0  0  2  0  0  0
   15.8595  -11.5251    0.0000 C   0  0
   17.0805  -12.2301    0.0000 C   0  0
   18.3016  -11.5251    0.0000 C   0  0
   19.5227  -12.2301    0.0000 C   0  0
   20.7438  -11.5251    0.0000 C   0  0
   14.6383  -13.6401    0.0000 O   0  0
   10.9750  -10.1151    0.0000 C   0  0  2  0  0  0
    9.7530  -12.2301    0.0000 C   0  0
    9.7530   -9.4100    0.0000 C   0  0
    9.7530   -8.0001    0.0000 O   0  0
   12.1982   -9.4113    0.0000 C   0  0
   13.4203  -10.1165    0.0000 C   0  0
   14.8304  -10.1165    0.0000 C   0  0
    8.5340  -11.5258    0.0000 C   0  0
   16.0534   -9.4121    0.0000 C   0  0
   17.2757  -10.1173    0.0000 C   0  0
   18.4979   -9.4121    0.0000 C   0  0
   19.7201  -10.1173    0.0000 C   0  0
   20.9424   -9.4121    0.0000 O   0  0
   19.7201  -11.2925    0.0000 O   0  0
    9.7526  -13.6278    0.0000 O   0  0
  1  2  1  1
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  6
  1 11  1  0
  1 12  1  0
 11 13  1  0
 13 14  2  0
 11 15  1  6
 15 16  1  0
 16 17  2  0
 12 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 12 25  2  0
M  END
> <Source_Id>
C13808
HMDB02400
LMFA03100002

> <Synonyms>
Levuglandin D2
 LGD2
 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid
 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate
Levuglandin D2
LMFA03100002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Levuglandin D2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]([C@@H](C\C=C/CCCC(=O)O)C=O)C(=O)C

> <MMDid>
9696

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   23.6405  -23.6672    0.0000 C   0  0  2  0  0  0
   24.8149  -24.3719    0.0000 C   0  0
   26.0365  -23.6672    0.0000 C   0  0
   27.2580  -24.3719    0.0000 C   0  0  2  0  0  0
   28.4794  -23.6672    0.0000 C   0  0
   29.7010  -24.3719    0.0000 C   0  0
   30.9224  -23.6672    0.0000 C   0  0
   32.1439  -24.3719    0.0000 C   0  0
   33.3655  -23.6672    0.0000 C   0  0
   27.2580  -25.7814    0.0000 O   0  0
   23.6405  -22.3048    0.0000 C   0  0  2  0  0  0
   24.9090  -21.6001    0.0000 C   0  0
   26.1304  -22.3048    0.0000 C   0  0
   27.5398  -22.3048    0.0000 C   0  0
   28.7613  -21.6001    0.0000 C   0  0
   29.9829  -22.3048    0.0000 C   0  0
   31.2513  -21.6001    0.0000 C   0  0
   32.4728  -22.3048    0.0000 C   0  0
   33.6943  -21.6001    0.0000 O   0  0
   32.4728  -23.4793    0.0000 O   0  0
   22.2780  -21.8820    0.0000 C   0  0  2  0  0  0
   21.4793  -23.0095    0.0000 C   0  0
   22.2780  -24.1371    0.0000 C   0  0  1  0  0  0
   21.8256  -20.5472    0.0000 O   0  0
   21.8464  -25.4787    0.0000 O   0  0
  1  2  1  1
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  6
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 11  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  1 23  1  0
 21 24  1  6
 23 25  1  6
M  END
> <Source_Id>
C13809
HMDB04659
HMDB05083
LMFA03110001

> <Synonyms>
9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid
 8-Isoprostaglandin F2alpha
 8-Isoprostane
8-Isoprostane
8-Isoprostaglandin F2a
LMFA03110001

> <Source>
KEGG_Compound
HMDB
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
9697

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   12.7204  -10.3750    0.0000 C   0  0
   14.1378  -10.3750    0.0000 C   0  0
   15.3673   -9.6481    0.0000 C   0  0  1  0  0  0
   16.5908  -10.3568    0.0000 C   0  0
   17.8266   -9.6421    0.0000 C   0  0
   11.4759   -9.6396    0.0000 C   0  0
   10.2342  -10.5102    0.0000 C   0  0
   10.2281  -11.9542    0.0000 C   0  0  1  0  0  0
    8.8633  -10.0733    0.0000 C   0  0
    8.8813  -12.3969    0.0000 C   0  0
   11.3763  -12.8993    0.0000 C   0  0
    8.0258  -11.2441    0.0000 C   0  0
   12.6140  -12.1896    0.0000 C   0  0
    8.4085   -8.7043    0.0000 O   0  0
   15.3609   -8.2083    0.0000 O   0  0
   14.0266  -12.1867    0.0000 C   0  0
   15.2308  -12.8814    0.0000 C   0  0
   16.4350  -12.1867    0.0000 C   0  0
   17.6393  -12.8814    0.0000 C   0  0
   18.8435  -12.1867    0.0000 C   0  0
   20.0479  -12.8814    0.0000 C   0  0
   19.0314  -10.3572    0.0000 C   0  0
   20.2556   -9.6510    0.0000 O   0  0
   19.0314  -11.6284    0.0000 O   0  0
   21.4798  -10.3571    0.0000 C   0  0
   10.2341  -13.3873    0.0000 O   0  0
   10.2341  -14.7120    0.0000 C   0  0
    9.1469  -15.3744    0.0000 C   0  0
   11.4161  -15.3744    0.0000 O   0  0
   15.3438   -6.9055    0.0000 C   0  0
   14.2481   -6.2582    0.0000 C   0  0
   16.5170   -6.2283    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 10 12  2  0
  6  7  2  0
  9 14  2  0
  3 15  1  6
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
  8 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 15 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source_Id>
C13810
LMFA03120001

> <Synonyms>
Clavulone I
LMFA03120001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Clavulone I

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C

> <MMDid>
9698

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   12.6127  -10.2872    0.0000 C   0  0
   11.3788   -9.5580    0.0000 C   0  0
   10.1476  -10.4213    0.0000 C   0  0
   10.1415  -11.8530    0.0000 C   0  0  1  0  0  0
    8.7883   -9.9881    0.0000 C   0  0
    8.8061  -12.2920    0.0000 C   0  0
   11.2800  -12.7901    0.0000 C   0  0
    7.9579  -11.1489    0.0000 C   0  0
   12.5072  -12.0864    0.0000 C   0  0
    8.3373   -8.6306    0.0000 O   0  0
   13.9079  -12.0836    0.0000 C   0  0
   15.1019  -12.7724    0.0000 C   0  0
   16.2959  -12.0836    0.0000 C   0  0
   17.4900  -12.7724    0.0000 C   0  0
   18.6840  -12.0836    0.0000 C   0  0
   19.8782  -12.7724    0.0000 C   0  0
   10.1475  -13.2740    0.0000 O   0  0
   10.1475  -14.5875    0.0000 C   0  0
    9.0695  -15.2443    0.0000 C   0  0
   11.3195  -15.2443    0.0000 O   0  0
   13.8323   -9.5995    0.0000 C   0  0
   15.0321  -10.3086    0.0000 C   0  0  2  0  0  0
   16.2428  -11.0153    0.0000 O   0  0
   15.7343   -9.1044    0.0000 C   0  0
   17.1350   -9.1044    0.0000 C   0  0
   17.8353   -7.8905    0.0000 C   0  0
   19.2360   -7.8901    0.0000 O   0  0
   17.1346   -6.6777    0.0000 O   0  0
   17.8327   -5.4619    0.0000 C   0  0
   17.6400  -10.7800    0.0000 C   0  0
   18.3400   -9.6133    0.0000 O   0  0
   18.7600  -11.3867    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  6  8  2  0
  2  3  2  0
  5 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 23 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Source_Id>
C13812
LMFA03120002

> <Synonyms>
Clavulone II
LMFA03120002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Clavulone II

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=C/[C@@H](CCC(=O)OC)OC(=O)C

> <MMDid>
9699

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   11.3980   -9.5910    0.0000 C   0  0
   10.1470  -10.4250    0.0000 C   0  0
   10.1470  -11.8614    0.0000 C   0  0  1  0  0  0
    8.8033  -10.0080    0.0000 C   0  0
    8.8033  -12.3247    0.0000 C   0  0
   11.3053  -12.7881    0.0000 C   0  0
    7.9693  -11.1664    0.0000 C   0  0
   12.5100  -12.0930    0.0000 C   0  0
    8.3400   -8.6644    0.0000 O   0  0
   13.9464  -12.0930    0.0000 C   0  0
   15.1047  -12.7881    0.0000 C   0  0
   16.3093  -12.0930    0.0000 C   0  0
   17.5141  -12.7881    0.0000 C   0  0
   18.7187  -12.0930    0.0000 C   0  0
   19.9234  -12.7881    0.0000 C   0  0
   10.1470  -13.2977    0.0000 O   0  0
   10.1470  -14.5951    0.0000 C   0  0
    9.0814  -15.2437    0.0000 C   0  0
   11.3517  -15.2437    0.0000 O   0  0
   11.3980   -8.2011    0.0000 C   0  0
   12.6027   -7.5060    0.0000 C   0  0
   12.6027   -6.1161    0.0000 C   0  0  1  0  0  0
   13.8073   -5.4210    0.0000 C   0  0
   15.0121   -6.1161    0.0000 C   0  0
   16.2631   -5.4210    0.0000 C   0  0
   11.3990   -5.4208    0.0000 O   0  0
   10.1794   -6.1248    0.0000 C   0  0
    8.9554   -5.4180    0.0000 C   0  0
   10.1792   -7.5115    0.0000 O   0  0
   17.4434   -6.1288    0.0000 O   0  0
   16.2397   -4.0141    0.0000 O   0  0
   17.5108   -3.3340    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  5  7  2  0
  1  2  2  0
  4  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  1 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 25 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C13813
LMFA03120003

> <Synonyms>
Clavulone III
LMFA03120003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Clavulone III

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C\C=C\[C@@H](CCC(=O)OC)OC(=O)C

> <MMDid>
9700

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   12.1912  -11.1313    0.0000 C   0  0
   10.9402  -11.9653    0.0000 C   0  0
   10.9402  -13.4016    0.0000 C   0  0  1  0  0  0
    9.5966  -11.5483    0.0000 C   0  0
    9.5966  -13.8649    0.0000 C   0  0
   12.0985  -14.3282    0.0000 C   0  0
    8.7626  -12.7066    0.0000 C   0  0
   13.3031  -13.6332    0.0000 C   0  0
    9.1333  -10.2047    0.0000 O   0  0
   14.7394  -13.6332    0.0000 C   0  0
   15.8977  -14.3282    0.0000 C   0  0
   17.1022  -13.6332    0.0000 C   0  0
   18.3069  -14.3282    0.0000 C   0  0
   19.5115  -13.6332    0.0000 C   0  0
   20.7161  -14.3282    0.0000 C   0  0
   10.9402  -14.8378    0.0000 O   0  0
   10.9402  -16.1351    0.0000 C   0  0
    9.8747  -16.7837    0.0000 C   0  0
   12.1449  -16.7837    0.0000 O   0  0
   12.1912   -9.7415    0.0000 C   0  0
   13.3958   -9.0464    0.0000 C   0  0
   14.6054   -9.7525    0.0000 C   0  0  1  0  0  0
   15.8191   -9.0528    0.0000 C   0  0
   17.0323   -9.7528    0.0000 C   0  0
   18.2456   -9.0528    0.0000 C   0  0
   19.4577   -9.7531    0.0000 O   0  0
   18.2460   -7.6529    0.0000 O   0  0
   19.4583   -6.9535    0.0000 C   0  0
   14.6017  -11.1527    0.0000 O   0  0
   15.9600  -11.5267    0.0000 C   0  0
   16.9101  -10.5902    0.0000 C   0  0
   16.3597  -12.7881    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  5  7  2  0
  1  2  2  0
  4  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  1 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 22 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source_Id>
C13814
LMFA03120004

> <Synonyms>
Clavulone IV
LMFA03120004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Clavulone IV

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C\C=C/[C@@H](CCC(=O)OC)OC(=O)C

> <MMDid>
9701

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
    4.6667   -8.7267    0.0000 C   0  0
    5.8791   -8.0267    0.0000 C   0  0
    7.0915   -8.7267    0.0000 C   0  0
    8.3040   -8.0267    0.0000 C   0  0
    9.5164   -8.7267    0.0000 C   0  0
   10.7288   -8.0267    0.0000 N   0  3
   11.9413   -8.7267    0.0000 C   0  0
   13.1537   -8.0267    0.0000 C   0  0
   14.3661   -8.7267    0.0000 C   0  0
   15.5786   -8.0267    0.0000 C   0  0
   16.7910   -8.7267    0.0000 C   0  0
   11.4333   -6.8142    0.0000 C   0  0
   10.7333   -5.6018    0.0000 C   0  0
   11.4333   -4.3894    0.0000 C   0  0
   10.7333   -3.1769    0.0000 C   0  0
   11.4333   -1.9645    0.0000 C   0  0
   10.0333   -9.2391    0.0000 C   0  0
   10.7333  -10.4515    0.0000 C   0  0
   10.0333  -11.6640    0.0000 C   0  0
   10.7333  -12.8764    0.0000 C   0  0
   10.0333  -14.0888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C13815

> <Synonyms>
Tetrapentylammonium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrapentylammonium

> <Canonical_Smiles>
CCCCC[N+](CCCCC)(CCCCC)CCCCC

> <MMDid>
9702

> <Molecular_Formula>
C20H44N

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
298.347923

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   15.1200   -5.7400    0.0000 C   0  0  1  0  0  0
   15.1200   -7.1400    0.0000 C   0  0  2  0  0  0
   13.7667   -5.3200    0.0000 C   0  0
   16.3333   -4.9933    0.0000 C   0  0
   13.8133   -7.5600    0.0000 C   0  0
   16.3333   -7.8400    0.0000 C   0  0
   12.9733   -6.4400    0.0000 C   0  0
   17.5467   -5.6933    0.0000 C   0  0
   13.4400   -8.9133    0.0000 O   0  0
   17.5467   -7.1400    0.0000 C   0  0
   18.7133   -4.9933    0.0000 C   0  0
   18.9467   -7.1400    0.0000 C   0  0
   19.9733   -5.6933    0.0000 C   0  0
   20.1600   -7.8400    0.0000 C   0  0
   21.1400   -4.9933    0.0000 C   0  0
   21.3733   -7.0933    0.0000 C   0  0
   22.4000   -5.6467    0.0000 C   0  0
   23.5667   -4.9467    0.0000 C   0  0
   24.7800   -5.6467    0.0000 C   0  0
   25.9933   -4.9467    0.0000 O   0  0
   24.7800   -7.0467    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5  7  1  0
M  END
> <Source_Id>
C13816
LMFA02010001

> <Synonyms>
(9R,13R)-12-Oxo-phytodienoic acid
 (9R,13R)-12-Oxo-phyto-10Z,15Z-dienoic acid
 (10Z,15Z)-(9R,13R)-12-Oxophyto-10,15-dienoic acid
LMFA02010001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(9R,13R)-12-Oxo-phytodienoic acid

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O

> <MMDid>
9703

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   16.3444  -10.0095    0.0000 C   0  0
   15.2861   -9.2769    0.0000 N   0  0
   17.5713   -9.1082    0.0000 C   0  0
   16.4781  -11.4224    0.0000 N   0  0
   14.0010   -9.6896    0.0000 C   0  0  1  0  0  0
   15.7570   -7.8870    0.0000 C   0  0
   17.1991   -7.8929    0.0000 N   0  0
   18.8215   -9.6606    0.0000 C   0  0
   17.7982  -12.0098    0.0000 C   0  0
   13.5765  -10.9339    0.0000 C   0  0  1  0  0  0
   12.8730   -8.8465    0.0000 O   0  0
   18.9785  -11.1374    0.0000 N   0  0
   19.9204   -8.8408    0.0000 O   0  0
   17.9551  -13.4750    0.0000 N   0  0
   12.2043  -10.9339    0.0000 C   0  0  1  0  0  0
   14.2278  -12.0679    0.0000 O   0  0
   11.7741   -9.6315    0.0000 C   0  0  1  0  0  0
   11.2158  -11.9166    0.0000 O   0  0
   10.4484   -9.2013    0.0000 C   0  0
    9.7041  -11.4923    0.0000 P   0  0
    9.4133  -10.1316    0.0000 O   0  0
    9.6924  -12.8819    0.0000 O   0  0
    8.4016  -11.0038    0.0000 O   0  0
   14.9524   -6.7595    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  6
 11 17  1  0
 15 18  1  6
 17 19  1  1
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  2  0
  6  7  2  0
  9 12  1  0
 15 17  1  0
 20 21  1  0
  6 24  1  0
M  END
> <Source_Id>
C13817

> <Synonyms>
8-Br-cGMP
 8-Bromocyclic GMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Br-cGMP

> <Canonical_Smiles>
NC1=Nc2c(nc(Br)n2[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)C(=O)N1

> <MMDid>
9704

> <Molecular_Formula>
C10H11BrN5O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.9579496

$$$$

  SciTegic01210910582D

 27 27  0  0  0  0            999 V2000
   13.6763  -14.0116    0.0000 C   0  0
   14.8690  -14.7272    0.0000 C   0  0
   13.6763  -12.6280    0.0000 C   0  0
   12.2927  -12.1986    0.0000 C   0  0
   11.4816  -13.3437    0.0000 C   0  0
   12.2927  -14.4887    0.0000 C   0  0
   11.8332  -10.8430    0.0000 O   0  0
   11.8544  -15.8512    0.0000 O   0  0
   14.9045  -11.9236    0.0000 C   0  0
   16.1347  -12.6334    0.0000 C   0  0
   17.3650  -11.9236    0.0000 C   0  0
   18.5952  -12.6334    0.0000 C   0  0
   17.3650  -10.5041    0.0000 O   0  0
   19.8254  -11.9236    0.0000 C   0  0
   21.0556  -12.6334    0.0000 C   0  0
   22.2847  -11.9232    0.0000 O   0  0
   21.0561  -13.6744    0.0000 O   0  0
   16.0874  -14.0055    0.0000 C   0  0
   17.5069  -14.0055    0.0000 C   0  0
   18.7350  -14.7136    0.0000 C   0  0
   19.9310  -14.0030    0.0000 C   0  0
   21.3313  -14.0030    0.0000 C   0  0
   22.5449  -14.7032    0.0000 C   0  0
   23.7585  -14.0030    0.0000 C   0  0
   25.1588  -14.0030    0.0000 C   0  0
   26.3667  -14.7000    0.0000 C   0  0
   27.5800  -14.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C13818

> <Synonyms>
F4-Neuroprostane (4-series)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
F4-Neuroprostane (4-series)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCC(=O)O

> <MMDid>
9705

> <Molecular_Formula>
C22H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.240625

$$$$

  SciTegic01210910582D

 27 27  0  0  0  0            999 V2000
   11.4446  -13.9903    0.0000 C   0  0
   12.6237  -14.6978    0.0000 C   0  0
   11.4446  -12.6225    0.0000 C   0  0
   10.0768  -12.1980    0.0000 C   0  0
    9.2749  -13.3300    0.0000 C   0  0
   10.0768  -14.4620    0.0000 C   0  0
    9.6225  -10.8578    0.0000 O   0  0
    9.6435  -15.8090    0.0000 O   0  0
   12.6588  -11.9261    0.0000 C   0  0
   13.8750  -12.6278    0.0000 C   0  0
   15.0913  -11.9261    0.0000 C   0  0
   16.3075  -12.6278    0.0000 C   0  0
   15.0913  -10.5228    0.0000 O   0  0
   17.5237  -11.9261    0.0000 C   0  0
   13.8283  -13.9843    0.0000 C   0  0
   15.2316  -13.9843    0.0000 C   0  0
   16.4457  -14.6843    0.0000 C   0  0
   17.6281  -13.9818    0.0000 C   0  0
   19.0124  -13.9818    0.0000 C   0  0
   20.2122  -14.6741    0.0000 C   0  0
   21.4119  -13.9818    0.0000 C   0  0
   18.9342  -11.9388    0.0000 C   0  0
   20.1543  -12.6431    0.0000 C   0  0
   21.3673  -11.9433    0.0000 C   0  0
   22.5803  -12.6431    0.0000 C   0  0
   23.7921  -11.9429    0.0000 O   0  0
   22.5807  -14.0427    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C13819

> <Synonyms>
F4-Neuroprostane (7-series)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
F4-Neuroprostane (7-series)

> <Canonical_Smiles>
CC\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)C\C=C/CCC(=O)O

> <MMDid>
9706

> <Molecular_Formula>
C22H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.240625

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   12.2263   -8.0263    0.0000 C   0  0
   12.2263   -9.4263    0.0000 C   0  0
   13.4389  -10.1263    0.0000 C   0  0
   14.6512   -9.4263    0.0000 C   0  0
   14.6512   -8.0263    0.0000 C   0  0
   13.4389   -7.3264    0.0000 C   0  0
   15.8636  -10.1263    0.0000 C   0  0  2  0  0  0
   17.0760   -9.4263    0.0000 C   0  0  2  0  0  0
   17.0760   -8.0263    0.0000 C   0  0
   15.8636   -7.3264    0.0000 O   0  0
   17.7795   -6.8131    0.0000 C   0  0
   18.4795   -8.0263    0.0000 C   0  0
   18.2910  -10.1278    0.0000 O   0  0
   15.8635  -11.5262    0.0000 N   0  0
   14.6532  -12.2250    0.0000 S   0  0
   17.0780  -12.2274    0.0000 C   0  0
   13.9521  -11.0116    0.0000 O   0  0
   15.3519  -13.4378    0.0000 O   0  0
   13.4400  -12.9250    0.0000 C   0  0
   12.2269  -12.2241    0.0000 C   0  0
   11.0141  -10.1262    0.0000 C   0  0
    9.7994  -10.8249    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  6
  7 14  1  6
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  2  0
 15 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  3  0
M  END
> <Source_Id>
C13820

> <Synonyms>
Chromanol 293B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chromanol 293B

> <Canonical_Smiles>
CCS(=O)(=O)N(C)[C@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N

> <MMDid>
9707

> <Molecular_Formula>
C15H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.114379

$$$$

  SciTegic01210910582D

 34 33  0  0  0  0            999 V2000
    3.9667  -10.2200    0.0000 C   0  0
    5.1791   -9.5200    0.0000 C   0  0
    6.3915  -10.2200    0.0000 C   0  0
    7.6040   -9.5200    0.0000 C   0  0
    8.8164  -10.2200    0.0000 C   0  0
   10.0288   -9.5200    0.0000 C   0  0
   11.2413  -10.2200    0.0000 C   0  0
   12.4537   -9.5200    0.0000 C   0  0
   13.6662  -10.2200    0.0000 C   0  0
   14.8786   -9.5200    0.0000 C   0  0
   16.0910  -10.2200    0.0000 C   0  0
   17.3035   -9.5200    0.0000 C   0  0
   18.5159  -10.2200    0.0000 C   0  0
   19.7283   -9.5200    0.0000 C   0  0
   20.9408  -10.2200    0.0000 C   0  0
   22.1532   -9.5200    0.0000 C   0  0
   23.3656  -10.2200    0.0000 O   0  0
    4.8067  -12.5067    0.0000 C   0  0
    6.0191  -11.8067    0.0000 C   0  0
    7.2315  -12.5067    0.0000 C   0  0
    8.4440  -11.8067    0.0000 C   0  0
    9.6564  -12.5067    0.0000 C   0  0
   10.8688  -11.8067    0.0000 C   0  0
   12.0813  -12.5067    0.0000 C   0  0
   13.2937  -11.8067    0.0000 C   0  0
   14.5062  -12.5067    0.0000 C   0  0
   15.7186  -11.8067    0.0000 C   0  0
   16.9310  -12.5067    0.0000 C   0  0
   18.1435  -11.8067    0.0000 C   0  0
   19.3559  -12.5067    0.0000 C   0  0
   20.5683  -11.8067    0.0000 C   0  0
   21.7808  -12.5067    0.0000 C   0  0
   22.9932  -11.8067    0.0000 C   0  0
   22.1532   -8.1201    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 17 33  1  0
 16 34  2  0
M  END
> <Source_Id>
C13821
LMFA07010001

> <Synonyms>
1-Hexadecyl hexadecanoate
LMFA07010001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Hexadecyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
9708

> <Molecular_Formula>
C32H64O2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.49063

$$$$

  SciTegic01210910582D

 46 45  0  0  0  0            999 V2000
    2.0533   -6.2534    0.0000 C   0  0
    3.2658   -6.9534    0.0000 C   0  0
    4.4782   -6.2534    0.0000 C   0  0
    5.6906   -6.9534    0.0000 C   0  0
    6.9031   -6.2534    0.0000 C   0  0
    8.1155   -6.9534    0.0000 C   0  0
    9.3279   -6.2534    0.0000 C   0  0
   10.5404   -6.9534    0.0000 C   0  0
   11.7528   -6.2534    0.0000 C   0  0
   12.9653   -6.9534    0.0000 C   0  0
   14.1777   -6.2534    0.0000 C   0  0
   15.3901   -6.9534    0.0000 C   0  0
   16.6026   -6.2534    0.0000 C   0  0
   17.8150   -6.9534    0.0000 C   0  0
   19.0274   -6.2534    0.0000 C   0  0
   20.2399   -6.9534    0.0000 C   0  0
   21.4523   -6.2534    0.0000 C   0  0
   22.6647   -6.9534    0.0000 C   0  0
   23.8772   -6.2534    0.0000 C   0  0
   25.0896   -6.9534    0.0000 C   0  0  2  0  0  0
   26.5067   -6.9534    0.0000 C   0  0  2  0  0  0
   27.4867   -5.9734    0.0000 C   0  0
   24.7285   -8.3013    0.0000 O   0  0
   27.0424   -8.2468    0.0000 O   0  0
   23.7421   -9.2953    0.0000 C   0  0
   24.1026  -10.6481    0.0000 C   0  0
   23.1114  -11.6367    0.0000 C   0  0
   23.4719  -12.9895    0.0000 C   0  0
   22.4806  -13.9782    0.0000 C   0  0
   22.8412  -15.3309    0.0000 C   0  0
   21.8499  -16.3196    0.0000 C   0  0
   22.2105  -17.6723    0.0000 C   0  0
   21.2192  -18.6610    0.0000 C   0  0
   21.5798  -20.0138    0.0000 C   0  0
   28.1295   -9.1138    0.0000 C   0  0
   27.9449  -10.5016    0.0000 C   0  0
   29.0545  -11.3553    0.0000 C   0  0
   28.8699  -12.7431    0.0000 C   0  0
   29.9794  -13.5969    0.0000 C   0  0
   29.7948  -14.9846    0.0000 C   0  0
   30.9044  -15.8384    0.0000 C   0  0
   30.7198  -17.2262    0.0000 C   0  0
   31.8293  -18.0799    0.0000 C   0  0
   31.6447  -19.4677    0.0000 C   0  0
   22.3977   -8.9369    0.0000 O   0  0
   29.4421   -8.5856    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  6
 20 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  2  0
 35 46  2  0
M  END
> <Source_Id>
C13822
LMFA07020001

> <Synonyms>
2S,3R-Didecanoyl-docosane-2,3-diol
LMFA07020001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2S,3R-Didecanoyl-docosane-2,3-diol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC

> <MMDid>
9709

> <Molecular_Formula>
C42H82O4

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.62131

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   13.5351   -7.6543    0.0000 C   0  0
   14.7477   -8.3544    0.0000 O   0  0
   12.3225   -8.3544    0.0000 C   0  0
   12.3216   -9.7546    0.0000 C   0  0
   11.1086  -10.4539    0.0000 C   0  0
   11.1081  -11.8549    0.0000 C   0  0
   12.3216  -12.5550    0.0000 C   0  0
   13.5340  -11.8545    0.0000 C   0  0
   14.7478  -12.5548    0.0000 C   0  0
   15.9607  -11.8540    0.0000 C   0  0
   15.9663  -10.4574    0.0000 C   0  0
   14.7562   -9.7523    0.0000 C   0  0
   13.5351   -6.2533    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  2  0
M  END
> <Source_Id>
C13823
LMFA07040001

> <Synonyms>
11-Undecanolactone
LMFA07040001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11-Undecanolactone

> <Canonical_Smiles>
O=C1CCCCCCCCCCO1

> <MMDid>
9710

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910582D

 30 34  0  0  0  0            999 V2000
    8.9573   -8.7444    0.0000 C   0  0
    8.9573  -10.1447    0.0000 C   0  0
   10.1729  -10.8449    0.0000 C   0  0
   10.1729   -8.0442    0.0000 C   0  0
   11.3880  -10.1411    0.0000 C   0  0
   11.3814   -8.7444    0.0000 C   0  0
   12.4740   -7.8585    0.0000 N   0  0
   12.4939  -11.0103    0.0000 C   0  0
   13.8436   -8.1541    0.0000 C   0  0
   13.8617  -10.6862    0.0000 N   0  0
   14.4575   -9.4138    0.0000 C   0  0  2  0  0  0
   15.8527   -9.4091    0.0000 C   0  0
   14.7077   -7.0521    0.0000 O   0  0
   12.1488   -6.4964    0.0000 C   0  0
   12.1927  -12.3779    0.0000 C   0  0
   16.5570  -10.6194    0.0000 C   0  0
   15.9851  -11.9015    0.0000 C   0  0
   17.0298  -12.8364    0.0000 N   0  0
   17.9403  -10.7598    0.0000 C   0  0
   18.2348  -12.1257    0.0000 C   0  0
   19.5650  -12.5536    0.0000 C   0  0
   20.6006  -11.6155    0.0000 C   0  0
   20.3061  -10.2496    0.0000 C   0  0
   18.9759   -9.8217    0.0000 C   0  0
   10.8624  -12.7954    0.0000 C   0  0
   10.5613  -14.1630    0.0000 C   0  0
   11.5951  -15.1076    0.0000 C   0  0
   12.9299  -14.6846    0.0000 C   0  0
   13.2310  -13.3170    0.0000 C   0  0
   14.5797  -12.9453    0.0000 F   0  0
  6  7  1  0
  8 15  1  0
  3  5  2  0
 12 16  1  0
 17 18  1  0
  5  8  1  0
  6  4  2  0
 16 17  2  0
 18 20  1  0
 19 16  1  0
  7  9  1  0
  4  1  1  0
  8 10  2  0
  9 11  1  0
 10 11  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  1  2  2  0
 11 12  1  1
  5  6  1  0
  9 13  2  0
  2  3  1  0
 15 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
  7 14  1  0
 29 30  1  0
M  END
> <Source_Id>
C13824

> <Synonyms>
R-L3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R-L3

> <Canonical_Smiles>
CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c4ccccc4F)c5ccccc15

> <MMDid>
9711

> <Molecular_Formula>
C25H20FN3O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.1590402

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   19.3323  -10.3386    0.0000 N   0  0
   18.0427   -9.9623    0.0000 C   0  0
   18.5487  -12.3872    0.0000 C   0  0  2  0  0  0
   20.0911   -9.2403    0.0000 C   0  0
   18.0647   -8.6173    0.0000 C   0  0
   16.8827  -10.6596    0.0000 N   0  0
   17.4319  -11.6344    0.0000 O   0  0
   18.2526  -13.7198    0.0000 C   0  0  1  0  0  0
   19.2829   -8.1914    0.0000 N   0  0
   16.8396   -7.9570    0.0000 C   0  0
   15.7449  -10.0178    0.0000 C   0  0
   16.3769  -12.4734    0.0000 C   0  0  1  0  0  0
   16.8335  -13.7198    0.0000 C   0  0  1  0  0  0
   19.1720  -15.1142    0.0000 O   0  0
   15.7202   -8.6604    0.0000 N   0  0
   16.8519   -6.4762    0.0000 N   0  0
   15.0873  -12.1095    0.0000 C   0  0
   16.0004  -14.9600    0.0000 O   0  0
   14.1249  -13.0472    0.0000 O   0  0
   12.7797  -13.0878    0.0000 P   0  0
   11.4347  -13.0878    0.0000 O   0  0
   12.7797  -11.6961    0.0000 O   0  0
   12.7673  -14.3801    0.0000 O   0  0
   10.7621  -11.8811    0.0000 C   0  0
   11.4347  -10.7150    0.0000 O   0  0
    9.3801  -11.8829    0.0000 C   0  0
    8.6858  -10.6842    0.0000 C   0  0
    7.2800  -10.6861    0.0000 C   0  0
    6.5786   -9.4751    0.0000 C   0  0
    5.1800   -9.4770    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C13825

> <Synonyms>
O-Hexanoyl-adnosine monophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-Hexanoyl-adnosine monophosphate

> <Canonical_Smiles>
CCCCCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
9712

> <Molecular_Formula>
C16H24N5O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.136252

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   29.6314  -20.0406    0.0000 C   0  0
   29.6314  -21.4402    0.0000 C   0  0
   30.8436  -22.1400    0.0000 C   0  0
   32.0556  -21.4402    0.0000 C   0  0
   32.0556  -20.0406    0.0000 C   0  0
   30.8436  -19.3408    0.0000 C   0  0
   33.2691  -19.3400    0.0000 C   0  0
   34.4825  -20.0406    0.0000 N   0  0
   35.6953  -19.3404    0.0000 C   0  0
   36.9083  -20.0408    0.0000 C   0  0
   38.1204  -19.3410    0.0000 C   0  0
   38.1204  -17.9414    0.0000 C   0  0
   36.9073  -17.2411    0.0000 C   0  0
   35.6953  -17.9408    0.0000 C   0  0
   39.3344  -17.2414    0.0000 N   0  0
   40.5464  -17.9412    0.0000 C   0  0
   41.7586  -17.2414    0.0000 O   0  0
   42.9706  -17.9412    0.0000 C   0  0
   44.1827  -17.2414    0.0000 C   0  0
   40.5464  -19.3408    0.0000 O   0  0
   39.3338  -20.0416    0.0000 N   0  0
   28.4194  -22.1400    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 11 21  1  0
  2 22  1  0
M  END
> <Source_Id>
C13826
DB04953

> <Synonyms>
Retigabine
 D-23129
 N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester
Retigabine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Retigabine

> <Canonical_Smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N

> <MMDid>
9713

> <Molecular_Formula>
C16H18FN3O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.1383052

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   12.9733  -12.0400    0.0000 C   0  0
   14.1858  -12.7400    0.0000 Cl  0  0
   11.7609  -12.7400    0.0000 Cl  0  0
   12.9733  -10.6400    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C13827
CPD-843

> <Synonyms>
Chloroform
chloroform

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Chloroform

> <Canonical_Smiles>
ClC(Cl)Cl

> <MMDid>
9714

> <Molecular_Formula>
CHCl3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.91438313

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   16.0067  -11.8533    0.0000 C   0  0
   17.4067  -11.8533    0.0000 C   0  0
   14.7933  -11.1533    0.0000 C   0  0
   18.6200  -11.1533    0.0000 C   0  0
   13.5800  -11.8533    0.0000 C   0  0
   19.8333  -11.8533    0.0000 C   0  0
   12.3667  -11.1533    0.0000 C   0  0
   21.2333  -11.8533    0.0000 C   0  0
   11.1533  -11.8533    0.0000 C   0  0
   22.4467  -11.1533    0.0000 C   0  0
    9.9400  -11.1533    0.0000 C   0  0
   23.6600  -11.8533    0.0000 C   0  0
    8.7267  -11.8533    0.0000 C   0  0
   25.0600  -11.8533    0.0000 C   0  0
    7.5133  -11.1533    0.0000 C   0  0
   26.2733  -11.1533    0.0000 C   0  0
    6.3000  -11.8533    0.0000 N   0  0
    7.5133   -9.7533    0.0000 O   0  0
   27.4867  -11.8533    0.0000 C   0  0
   28.7000  -11.1533    0.0000 C   0  0
   29.9133  -11.8533    0.0000 C   0  0
   31.1267  -11.1533    0.0000 C   0  0
    5.0878  -11.1529    0.0000 C   0  0
    3.8741  -11.8531    0.0000 C   0  0
    2.6614  -11.1525    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C13828
LMFA08040011

> <Synonyms>
8,11,14-Eicosatrienoylethanolamide
 N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide
LMFA08040011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8,11,14-Eicosatrienoylethanolamide

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO

> <MMDid>
9715

> <Molecular_Formula>
C22H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.298079

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   13.6589  -12.9724    0.0000 C   0  0
   12.4567  -12.2696    0.0000 C   0  0
   11.2309  -12.9724    0.0000 C   0  0
   10.0207  -12.2696    0.0000 C   0  0
    8.8106  -12.9724    0.0000 N   0  0
   10.0207  -10.8722    0.0000 O   0  0
    7.6087  -12.2825    0.0000 C   0  0
    6.4001  -12.9844    0.0000 C   0  0
    5.1801  -12.2841    0.0000 O   0  0
   14.8812  -12.2755    0.0000 C   0  0
   16.0801  -12.9762    0.0000 C   0  0
   17.3069  -12.2768    0.0000 C   0  0
   18.6997  -12.2644    0.0000 C   0  0
   19.9178  -12.9676    0.0000 C   0  0
   21.1297  -12.2678    0.0000 C   0  0
   22.5300  -12.2679    0.0000 C   0  0
   23.7428  -12.9676    0.0000 C   0  0
   24.9545  -12.2675    0.0000 C   0  0
   26.3550  -12.2679    0.0000 C   0  0
   27.5678  -12.9676    0.0000 C   0  0
   28.7795  -12.2675    0.0000 C   0  0
   30.1800  -12.2679    0.0000 C   0  0
   31.3928  -12.9676    0.0000 C   0  0
   32.6044  -12.2675    0.0000 C   0  0
   33.8176  -12.9674    0.0000 C   0  0
   35.0298  -12.2670    0.0000 C   0  0
   36.2433  -12.9672    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C13829

> <Synonyms>
7,10,13,16-Docosatetraenoylethanolamine
 N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,10,13,16-Docosatetraenoylethanolamine

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO

> <MMDid>
9716

> <Molecular_Formula>
C24H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.313729

$$$$

  SciTegic01210910582D

 24 26  0  0  1  0            999 V2000
   28.8400  -13.5800    0.0000 C   0  0
   28.8400  -14.9800    0.0000 C   0  0
   30.0300  -15.6800    0.0000 C   0  0
   31.2900  -14.9800    0.0000 C   0  0
   31.2900  -13.5800    0.0000 C   0  0
   30.0300  -12.8800    0.0000 C   0  0
   32.6200  -15.4000    0.0000 C   0  0  2  0  0  0
   33.3900  -14.2800    0.0000 C   0  0
   32.6200  -13.1600    0.0000 N   0  0
   34.7900  -14.2800    0.0000 O   0  0
   27.5800  -12.8800    0.0000 C   0  0
   26.3900  -12.1800    0.0000 F   0  0
   32.6200  -16.8000    0.0000 C   0  0
   31.3600  -17.5000    0.0000 C   0  0
   31.3600  -18.9000    0.0000 C   0  0
   32.6200  -19.6000    0.0000 C   0  0
   33.8100  -18.9000    0.0000 C   0  0
   33.8100  -17.5000    0.0000 C   0  0
   33.9500  -15.7500    0.0000 F   0  0
   28.2800  -11.6200    0.0000 F   0  0
   26.9500  -14.0700    0.0000 F   0  0
   30.1700  -19.6000    0.0000 Cl  0  0
   35.0700  -16.8000    0.0000 O   0  0
   36.2600  -17.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  7 19  1  1
 11 20  1  0
 11 21  1  0
 15 22  1  0
 18 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C13830

> <Synonyms>
BMS 204352
 Flindokalner

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BMS 204352

> <Canonical_Smiles>
COc1ccc(Cl)cc1[C@@]2(F)C(=O)Nc3cc(ccc23)C(F)(F)F

> <MMDid>
9717

> <Molecular_Formula>
C16H10ClF4NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.03361951

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   22.4208  -12.0948    0.0000 C   0  0
   23.6307  -12.7963    0.0000 C   0  0
   21.2046  -12.7963    0.0000 C   0  0
   24.8469  -12.0948    0.0000 N   0  0
   23.6307  -14.1927    0.0000 O   0  0
   19.9947  -12.0948    0.0000 C   0  0
   18.7849  -12.7963    0.0000 C   0  0
   17.5835  -12.1055    0.0000 C   0  0
   16.3878  -12.7985    0.0000 C   0  0
   15.1633  -12.0942    0.0000 C   0  0
   13.9578  -12.7928    0.0000 C   0  0
   12.7382  -12.0913    0.0000 C   0  0
   11.5303  -12.7914    0.0000 C   0  0
   10.3120  -12.0906    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C13831
LMFA08010001

> <Synonyms>
Dodecanamide
LMFA08010001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dodecanamide

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)N

> <MMDid>
9718

> <Molecular_Formula>
C12H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.193614

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    4.9905  -14.4119    0.0000 C   0  0
    6.2023  -13.7123    0.0000 C   0  0
    7.4140  -14.4119    0.0000 C   0  0
    8.6258  -13.7123    0.0000 C   0  0
    9.8376  -14.4119    0.0000 C   0  0
   11.0493  -13.7123    0.0000 C   0  0
   12.2611  -14.4119    0.0000 C   0  0
   13.4728  -13.7123    0.0000 C   0  0
   14.8783  -13.7123    0.0000 C   0  0
   16.1000  -14.4200    0.0000 C   0  0
   17.3134  -13.7218    0.0000 C   0  0
   18.7133  -13.7200    0.0000 C   0  0
   19.9267  -14.4200    0.0000 C   0  0
   21.1389  -13.7196    0.0000 C   0  0
   22.5400  -13.7200    0.0000 C   0  0
   23.7533  -14.4200    0.0000 C   0  0
   24.9667  -13.7200    0.0000 C   0  0
   26.1800  -14.4200    0.0000 C   0  0
   27.3933  -15.1200    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
M  END
> <Source_Id>
C13832
LMFA09000002

> <Synonyms>
4Z,7Z,10Z-Octadecatrienenitrile
LMFA09000002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4Z,7Z,10Z-Octadecatrienenitrile

> <Canonical_Smiles>
CCCCCCC\C=C/C\C=C/C\C=C/CCC#N

> <MMDid>
9719

> <Molecular_Formula>
C18H29N

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.229999

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   12.7535   -7.9066    0.0000 C   0  0
   12.7535   -9.3094    0.0000 C   0  0
   13.9683  -10.0106    0.0000 C   0  0
   15.1830   -9.3094    0.0000 C   0  0
   15.1830   -7.9066    0.0000 C   0  0
   13.9683   -7.2052    0.0000 C   0  0
   16.5170   -9.7427    0.0000 N   0  0
   17.3415   -8.6079    0.0000 C   0  0
   16.5170   -7.4732    0.0000 N   0  0
   18.7382   -8.6079    0.0000 O   0  0
   16.9442  -11.0585    0.0000 C   0  0
   11.5387   -7.2052    0.0000 C   0  0
   10.3234   -7.9070    0.0000 F   0  0
   11.5387   -5.8026    0.0000 F   0  0
   10.3223   -6.5040    0.0000 F   0  0
   16.0228  -12.0816    0.0000 C   0  0
   16.4560  -13.4156    0.0000 C   0  0
   17.8281  -13.7073    0.0000 C   0  0
   18.7495  -12.6843    0.0000 C   0  0
   18.3163  -11.3503    0.0000 C   0  0
   19.2475  -10.3165    0.0000 O   0  0
   15.5093  -14.4667    0.0000 C   0  0
   14.1307  -14.1734    0.0000 F   0  0
   15.9424  -15.8002    0.0000 F   0  0
   14.5654  -15.4988    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
  7 11  1  0
  1 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C13833

> <Synonyms>
NS 1619

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NS 1619

> <Canonical_Smiles>
Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F

> <MMDid>
9720

> <Molecular_Formula>
C15H8F6N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.0489972

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   12.2733  -13.2067    0.0000 C   0  0
   13.4858  -12.5067    0.0000 C   0  0
   14.6982  -13.2067    0.0000 C   0  0
   15.9106  -12.5067    0.0000 C   0  0
   17.1231  -13.2067    0.0000 C   0  0
   18.3355  -12.5067    0.0000 C   0  0
   19.5479  -13.2067    0.0000 C   0  0
   20.7604  -12.5067    0.0000 C   0  0
   21.9728  -13.2067    0.0000 C   0  0
   23.1853  -12.5067    0.0000 C   0  0
   24.3977  -13.2067    0.0000 C   0  0
   25.6101  -12.5067    0.0000 C   0  0
   26.8226  -13.2067    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C13834
CPD-7949
LMFA11000001

> <Synonyms>
Tridecane
tridecane
LMFA11000001

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Tridecane

> <Canonical_Smiles>
CCCCCCCCCCCCC

> <MMDid>
9721

> <Molecular_Formula>
C13H28

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.2191

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   12.7118   -8.5630    0.0000 C   0  0
   12.7118   -9.9664    0.0000 C   0  0
   13.9271  -10.6678    0.0000 C   0  0
   15.1423   -9.9664    0.0000 C   0  0
   15.1423   -8.5630    0.0000 C   0  0
   13.9271   -7.8613    0.0000 C   0  0
   16.4768  -10.3998    0.0000 N   0  0
   17.3016   -9.2646    0.0000 C   0  0
   16.4768   -8.1294    0.0000 N   0  0
   18.6989   -9.2646    0.0000 O   0  0
   16.9042  -11.7162    0.0000 C   0  0
   11.4965   -7.8613    0.0000 C   0  0
   10.2808   -8.5634    0.0000 F   0  0
   11.4965   -6.4582    0.0000 F   0  0
   10.2797   -7.1599    0.0000 F   0  0
   15.9824  -12.7397    0.0000 C   0  0
   16.4158  -14.0742    0.0000 C   0  0
   17.7884  -14.3660    0.0000 C   0  0
   18.7102  -13.3426    0.0000 C   0  0
   18.2768  -12.0081    0.0000 C   0  0
   19.2084  -10.9739    0.0000 O   0  0
   15.4687  -15.1257    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
  7 11  1  0
  1 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 20  1  0
 20 21  1  0
 17 22  1  0
M  END
> <Source_Id>
C13835

> <Synonyms>
NS 1608

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NS 1608

> <Canonical_Smiles>
Oc1ccc(Cl)cc1NC(=O)Nc2cccc(c2)C(F)(F)F

> <MMDid>
9722

> <Molecular_Formula>
C14H10ClF3N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.03829031

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   12.6386   -9.9933    0.0000 C   0  0
   12.6386  -11.3937    0.0000 C   0  0
   13.8514  -12.0937    0.0000 C   0  0
   15.0640  -11.3937    0.0000 C   0  0
   15.0640   -9.9933    0.0000 C   0  0
   13.8514   -9.2930    0.0000 C   0  0
   16.3958  -11.8263    0.0000 C   0  0
   17.2189  -10.6934    0.0000 C   0  0
   16.3958   -9.5606    0.0000 N   0  0
   18.6132  -10.6934    0.0000 O   0  0
   11.4259   -9.2930    0.0000 C   0  0
   10.2126   -9.9937    0.0000 F   0  0
   11.4259   -7.8928    0.0000 F   0  0
   10.2115   -8.5930    0.0000 F   0  0
   16.8298   -8.2245    0.0000 C   0  0
   15.8397   -7.2246    0.0000 N   0  0
   16.2124   -5.8736    0.0000 C   0  0
   17.5651   -5.5218    0.0000 C   0  0
   17.9368   -4.1745    0.0000 C   0  0
   16.9558   -3.1790    0.0000 C   0  0
   15.6031   -3.5308    0.0000 C   0  0
   15.2315   -4.8781    0.0000 C   0  0
   17.3284   -1.8283    0.0000 C   0  0
   18.2104   -7.8968    0.0000 O   0  0
   16.8210  -13.1354    0.0000 C   0  0
   18.1658  -13.4210    0.0000 O   0  0
   18.5267  -14.7933    0.0000 C   0  0
   19.8773  -15.1620    0.0000 C   0  0
   15.8860  -14.1738    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 20 23  1  0
 15 24  2  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  2  0
M  END
> <Source_Id>
C13836

> <Synonyms>
CGS 7181

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CGS 7181

> <Canonical_Smiles>
CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c3cc(ccc13)C(F)(F)F

> <MMDid>
9723

> <Molecular_Formula>
C20H17F3N2O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.1140426

$$$$

  SciTegic01210910582D

 66 73  0  0  0  0            999 V2000
   10.4872  -11.4522    0.0000 C   0  0  1  0  0  0
   10.4828  -12.8388    0.0000 C   0  0  2  0  0  0
    9.2568  -10.7903    0.0000 O   0  0
   11.7599  -13.5073    0.0000 O   0  0
    9.2934  -13.5781    0.0000 C   0  0  2  0  0  0
    8.0632  -11.5059    0.0000 C   0  0  1  0  0  0
   11.8010  -14.9082    0.0000 C   0  0  1  0  0  0
    8.0628  -12.9093    0.0000 C   0  0  1  0  0  0
    9.3265  -14.9810    0.0000 O   0  0
    6.8278  -10.8413    0.0000 C   0  0
   13.0803  -15.5778    0.0000 C   0  0  2  0  0  0
   10.5935  -15.6371    0.0000 O   0  0
    6.8576  -13.6531    0.0000 O   0  0
    6.7935   -9.4524    0.0000 O   0  0
    5.6407  -11.5814    0.0000 O   0  0
   14.2192  -14.8511    0.0000 O   0  0
   13.0669  -16.9809    0.0000 C   0  0  2  0  0  0
   10.5909  -17.0447    0.0000 C   0  0  1  0  0  0
   15.4341  -15.5174    0.0000 C   0  0  1  0  0  0
   11.8731  -17.7163    0.0000 C   0  0  2  0  0  0
   14.2856  -17.6575    0.0000 O   0  0
   16.6184  -14.7589    0.0000 C   0  0  1  0  0  0
   15.4575  -16.9278    0.0000 O   0  0
   11.9035  -19.1243    0.0000 O   0  0
   17.8649  -15.4028    0.0000 C   0  0  1  0  0  0
   16.6206  -13.3712    0.0000 O   0  0
   16.7121  -17.5656    0.0000 C   0  0  2  0  0  0
   17.8882  -16.7994    0.0000 C   0  0  2  0  0  0
   19.0402  -14.6362    0.0000 O   0  0
   19.1856  -17.4312    0.0000 O   0  0
   16.5647   -7.9733    0.0000 C   0  0  1  0  0  0
   17.7681   -8.6831    0.0000 C   0  0  2  0  0  0
   15.3483   -8.6716    0.0000 C   0  0  2  0  0  0
   16.5764   -6.5754    0.0000 C   0  0
   18.9727   -7.9849    0.0000 C   0  0  1  0  0  0
   17.7681  -10.0811    0.0000 C   0  0
   17.7507   -7.2738    0.0000 C   0  0
   15.3424  -10.0695    0.0000 C   0  0  1  0  0  0
   14.1247   -7.9675    0.0000 C   0  0
   15.3367   -7.2679    0.0000 C   0  0
   17.7857   -5.8816    0.0000 C   0  0
   18.9902   -6.5927    0.0000 C   0  0
   20.1776   -8.7007    0.0000 C   0  0
   18.9611   -9.3828    0.0000 C   0  0
   16.5531  -10.7748    0.0000 C   0  0
   14.1247  -10.7689    0.0000 C   0  0  2  0  0  0
   12.9097   -8.6716    0.0000 C   0  0
   20.2124   -5.9178    0.0000 C   0  0  1  0  0  0
   21.4393   -8.0210    0.0000 C   0  0
   12.9097  -10.0695    0.0000 C   0  0  2  0  0  0
   14.4916  -12.1263    0.0000 C   0  0
   13.4161  -11.9855    0.0000 C   0  0
   21.4043   -6.6290    0.0000 C   0  0  1  0  0  0
   20.2299   -4.5724    0.0000 C   0  0
   11.7074  -10.7689    0.0000 O   0  0
   22.6065   -5.9526    0.0000 C   0  0
   21.3926   -5.2311    0.0000 C   0  0
   21.3996   -3.8447    0.0000 C   0  0
   22.5774   -4.5606    0.0000 C   0  0
   23.8242   -6.6638    0.0000 O   0  0
   21.7568   -2.4914    0.0000 C   0  0
   20.6814   -2.6318    0.0000 C   0  0
   15.1759  -13.3291    0.0000 O   0  0
   16.7865  -18.9555    0.0000 C   0  0
    9.4326  -17.7868    0.0000 C   0  0
    8.2005  -17.1213    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  1
  5  8  1  0
  5  9  1  1
  6 10  1  1
  7 11  1  0
  7 12  1  0
  8 13  1  6
 10 14  1  0
 10 15  2  0
 11 16  1  6
 11 17  1  0
 12 18  1  0
 19 16  1  1
 17 20  1  0
 17 21  1  1
 19 22  1  0
 19 23  1  0
 20 24  1  1
 22 25  1  0
 22 26  1  6
 23 27  1  0
 25 28  1  0
 25 29  1  6
 28 30  1  1
  6  8  1  0
 18 20  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  0
 32 37  1  1
 33 38  1  0
 33 39  1  0
 33 40  1  1
 34 41  1  0
 35 42  1  0
 35 43  1  0
 35 44  1  6
 36 45  1  0
 38 46  1  0
 39 47  1  0
 42 48  1  0
 43 49  1  0
 46 50  1  0
 46 51  1  1
 46 52  1  6
 48 53  1  0
 48 54  1  6
 50 55  1  1
 53 56  1  0
 53 57  1  1
 54 58  1  0
 56 59  1  0
 56 60  2  0
 58 61  1  0
 58 62  1  0
 38 45  1  1
 41 42  2  0
 47 50  1  0
 49 53  1  0
 58 59  1  0
  1 55  1  1
 27 28  1  0
 51 63  1  0
 27 64  1  6
 18 65  1  1
 65 66  1  0
M  END
> <Source_Id>
C13837

> <Synonyms>
Dehydrosoyasaponin I
 DHS-I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrosoyasaponin I

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C7[C@@H]8CC(C)(C)CC(=O)[C@]8(C)CC[C@@]67C)[C@@]4(C)CO)C(=O
)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
9724

> <Molecular_Formula>
C48H76O18

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.50317

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
    6.9067  -13.0667    0.0000 C   0  0
    8.1200  -13.7667    0.0000 C   0  0
    9.3333  -13.0667    0.0000 C   0  0
   10.5467  -13.7667    0.0000 C   0  0
   11.7600  -13.0667    0.0000 C   0  0
   12.9733  -13.7667    0.0000 C   0  0
   14.1867  -13.0667    0.0000 C   0  0  2  0  0  0
   15.5867  -13.0667    0.0000 C   0  0  2  0  0  0
   16.8000  -13.7667    0.0000 C   0  0
   18.0133  -13.0667    0.0000 C   0  0
   19.2267  -13.7667    0.0000 C   0  0
   20.4400  -13.0667    0.0000 C   0  0
   21.6533  -13.7667    0.0000 C   0  0
   22.8667  -13.0667    0.0000 C   0  0
   24.0800  -13.7667    0.0000 C   0  0
   25.2933  -13.0667    0.0000 C   0  0
   26.5067  -13.7667    0.0000 C   0  0
   27.7200  -13.0667    0.0000 C   0  0
   28.9333  -13.7667    0.0000 O   0  0
   14.9333  -11.7133    0.0000 C   0  0
   27.7200  -11.6667    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
  7 20  1  1
 18 21  2  0
M  END
> <Source_Id>
C13838
LMFA01140001

> <Synonyms>
Lactobacillic acid
 11R,12S-Methylene-octadecanoic acid
LMFA01140001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lactobacillic acid

> <Canonical_Smiles>
CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O

> <MMDid>
9725

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   11.7740   -9.5809    0.0000 C   0  0
   11.7740  -10.9830    0.0000 C   0  0
   12.9882  -11.6840    0.0000 C   0  0
   14.2024  -10.9830    0.0000 C   0  0
   14.2024   -9.5809    0.0000 C   0  0
   12.9882   -8.8798    0.0000 C   0  0
   15.5359  -11.4163    0.0000 N   0  0
   16.3601  -10.2819    0.0000 C   0  0
   15.5359   -9.1476    0.0000 N   0  0
   17.7563  -10.2819    0.0000 O   0  0
   15.9631  -12.7315    0.0000 C   0  0
   15.2600  -13.9533    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C13840

> <Synonyms>
1-Ethyl-2-benzimidazolinone
 1-EBIO

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Ethyl-2-benzimidazolinone

> <Canonical_Smiles>
CCN1C(=O)Nc2ccccc12

> <MMDid>
9726

> <Molecular_Formula>
C9H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.079313

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    8.1200  -10.6400    0.0000 C   0  0
    8.1200  -12.0400    0.0000 C   0  0
    9.3324  -12.7400    0.0000 C   0  0
   10.5449  -12.0400    0.0000 C   0  0
   10.5449  -10.6400    0.0000 C   0  0
    9.3324   -9.9400    0.0000 C   0  0
   11.8764  -12.4726    0.0000 N   0  0
   12.6993  -11.3400    0.0000 C   0  0
   11.8764  -10.2074    0.0000 O   0  0
    6.9076  -12.7400    0.0000 Cl  0  0
   14.0933  -11.3400    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  2 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C13841

> <Synonyms>
Zoxazolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zoxazolamine

> <Canonical_Smiles>
Nc1oc2ccc(Cl)cc2n1

> <MMDid>
9727

> <Molecular_Formula>
C7H5ClN2O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.00904071

$$$$

  SciTegic01210910582D

 80 79  0  0  0  0            999 V2000
    8.3331  -14.5877    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
   10.7552  -14.5877    0.0000 C   0  0
   12.1561  -14.5877    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   14.5848  -14.5987    0.0000 C   0  0
   15.8073  -13.9023    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   18.2343  -13.9050    0.0000 C   0  0
   19.4316  -14.6054    0.0000 C   0  0
   18.2424  -12.4930    0.0000 O   0  0
   20.6600  -13.9057    0.0000 C   0  0
   21.8568  -14.6058    0.0000 O   0  0
   20.6682  -12.4930    0.0000 O   0  0
   19.4238  -15.9909    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   21.8408  -16.0053    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
    9.5441  -13.8886    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   13.3771  -13.8921    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   17.0071  -14.6041    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
   20.6288  -16.6959    0.0000 C   0  0
  3  4  2  0
  6  7  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
  1  2  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  3  1  0
  4  5  1  0
  5 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45  6  1  0
  7  8  1  0
  8 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61  9  1  0
 15 16  1  0
 16 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 17  1  0
M  STY  4   1 MUL   2 MUL   3 MUL   4 MUL
M  SLB  4   1   1   2   2   3   3   4   4
M  SCN  4   1 HT    2 HT    3 HT    4 HT 
M  SAL   1 15   2  18  19  20  21  22  23  24  25  26  27  28  29  30  31
M  SAL   1  2  32  33
M  SBL   1  2   9  26
M  SPA   1  1   2
M  SMT   1 17
M  SDI   1  4    9.1000  -15.1667    9.1000  -13.2067
M  SDI   1  4    9.9867  -13.2067    9.9867  -15.1667
M  SAL   2 13   5  34  35  36  37  38  39  40  41  42  43  44  45
M  SBL   2  2  27  40
M  SPA   2  1   5
M  SMT   2 13
M  SDI   2  4   12.8800  -15.1667   12.8800  -13.2067
M  SDI   2  4   13.7667  -13.2067   13.7667  -15.1667
M  SAL   3 15   8  46  47  48  49  50  51  52  53  54  55  56  57  58  59
M  SAL   3  2  60  61
M  SBL   3  2  41  58
M  SPA   3  1   8
M  SMT   3 17
M  SDI   3  4   16.5667  -15.3067   16.5667  -13.3467
M  SDI   3  4   17.5467  -13.3467   17.5467  -15.3067
M  SAL   4 15  16  62  63  64  65  66  67  68  69  70  71  72  73  74  75
M  SAL   4  5  76  77  78  79  80
M  SBL   4  2  59  79
M  SPA   4  1  16
M  SMT   4 20
M  SDI   4  4   20.0667  -17.5000   20.0667  -15.4467
M  SDI   4  4   20.9067  -15.4467   20.9067  -17.5000
M  END
> <Source_Id>
C13842
LMFA01160003

> <Synonyms>
alpha-Semegma mycolic acid
LMFA01160003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Semegma mycolic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC)C(=O)O

> <MMDid>
9728

> <Molecular_Formula>
C77H150O3

> <H_Count>
150

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1123.158495

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   20.8091  -14.5156    0.0000 C   0  0
   22.0090  -13.8229    0.0000 C   0  0
   19.4237  -14.5156    0.0000 C   0  0
   18.2231  -13.8229    0.0000 C   0  0
   17.0235  -14.5160    0.0000 C   0  0
   15.6370  -14.5156    0.0000 C   0  0
   14.6672  -13.4074    0.0000 C   0  0
   15.5856  -12.1515    0.0000 C   0  0
   16.9698  -12.1515    0.0000 C   0  0
   18.1732  -12.8484    0.0000 C   0  0
   19.3733  -12.1560    0.0000 C   0  0
   20.7581  -12.1560    0.0000 C   0  0
   21.9582  -12.8484    0.0000 C   0  0
   23.1572  -12.1556    0.0000 C   0  0
   24.3578  -12.8482    0.0000 C   0  0
   25.5573  -12.1551    0.0000 C   0  0
   26.7582  -12.8480    0.0000 O   0  0
   25.5569  -10.7712    0.0000 O   0  0
   23.2100  -14.5164    0.0000 C   0  0  2  0  0  0
   24.6085  -14.5223    0.0000 C   0  0  2  0  0  0
   25.8067  -13.8133    0.0000 C   0  0
   27.0265  -14.5004    0.0000 C   0  0
   23.8933  -15.7267    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  6
 20 23  1  6
M  END
> <Source_Id>
C13843
LMFA03000006

> <Synonyms>
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid
 (5Z,8Z,11Z,14Z)-(17R,18S)-17,18-Epoxyicosa-5,8,11,14-tetraenoic acid
LMFA03000006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid

> <Canonical_Smiles>
CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
9729

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
    6.9260   -8.7512    0.0000 C   0  0
    6.9260  -10.1551    0.0000 C   0  0
    8.1419  -10.8570    0.0000 C   0  0
    9.3577  -10.1551    0.0000 C   0  0
    9.3577   -8.7512    0.0000 C   0  0
    8.1419   -8.0492    0.0000 C   0  0
   10.6929  -10.5889    0.0000 N   0  0
   11.5182   -9.4531    0.0000 C   0  0
   10.6929   -8.3173    0.0000 N   0  0
   12.9161   -9.4531    0.0000 O   0  0
   11.1206  -11.9059    0.0000 C   0  0
   10.1982  -12.9297    0.0000 C   0  0
    5.7090   -8.0484    0.0000 Cl  0  0
    5.6911  -10.8679    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
  1 13  1  0
  2 14  1  0
M  END
> <Source_Id>
C13844

> <Synonyms>
DCEBIO
 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DCEBIO

> <Canonical_Smiles>
CCN1C(=O)Nc2cc(Cl)c(Cl)cc12

> <MMDid>
9730

> <Molecular_Formula>
C9H8Cl2N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.00136842

$$$$

  SciTegic01210910582D

 46 45  0  0  0  0            999 V2000
    7.2333   -9.1467    0.0000 C   0  0
    8.4467   -9.8467    0.0000 C   0  0
    9.6600   -9.1467    0.0000 C   0  0
   10.8733   -9.8467    0.0000 C   0  0
   12.0867   -9.1467    0.0000 C   0  0
   13.3000   -9.8467    0.0000 C   0  0
   14.5133   -9.1467    0.0000 C   0  0
   15.7267   -9.8467    0.0000 C   0  0
   16.9400   -9.1467    0.0000 C   0  0
   18.3400   -9.1467    0.0000 C   0  0
   19.5533   -9.8467    0.0000 C   0  0
   20.7667   -9.1467    0.0000 C   0  0
   21.9800   -9.8467    0.0000 C   0  0
   23.1933   -9.1467    0.0000 C   0  0
   24.4067   -9.8467    0.0000 C   0  0
   25.6200   -9.1467    0.0000 C   0  0
   26.8333   -9.8467    0.0000 C   0  0
   28.0467   -9.1467    0.0000 C   0  0
   29.2600   -9.8467    0.0000 O   0  0
   28.0467   -7.7467    0.0000 O   0  0
   30.6133  -10.5000    0.0000 C   0  0
   31.5933   -9.5200    0.0000 C   0  0
   30.6133  -11.8067    0.0000 C   0  0
   29.5867  -12.5533    0.0000 C   0  0
   32.5733   -8.5400    0.0000 N   0  0
   31.9667  -12.1800    0.0000 C   0  0
   29.5867  -13.9533    0.0000 O   0  0
   18.6667  -14.6533    0.0000 C   0  0
   19.8800  -13.9533    0.0000 C   0  0
   21.0933  -14.6533    0.0000 C   0  0
   22.3067  -13.9533    0.0000 C   0  0
   23.5200  -14.6533    0.0000 C   0  0
   24.7333  -13.9533    0.0000 C   0  0
   25.9467  -14.6533    0.0000 C   0  0
   27.1600  -13.9533    0.0000 C   0  0
   28.3733  -14.6533    0.0000 C   0  0
   28.3733  -16.0533    0.0000 O   0  0
   17.2667  -14.6533    0.0000 C   0  0
    7.5600  -14.6533    0.0000 C   0  0
    8.7733  -13.9533    0.0000 C   0  0
    9.9867  -14.6533    0.0000 C   0  0
   11.2000  -13.9533    0.0000 C   0  0
   12.4133  -14.6533    0.0000 C   0  0
   13.6267  -13.9533    0.0000 C   0  0
   14.8400  -14.6533    0.0000 C   0  0
   16.0533  -13.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22 25  3  0
 23 26  2  0
 24 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 27  1  0
 36 37  2  0
 28 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 38  1  0
M  END
> <Source_Id>
C13845
LMFA07030001

> <Synonyms>
1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol
LMFA07030001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N

> <MMDid>
9731

> <Molecular_Formula>
C41H71NO4

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.538309

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
    6.9533  -13.7667    0.0000 C   0  0
    8.1658  -13.0667    0.0000 C   0  0
    9.3782  -13.7667    0.0000 C   0  0
   10.5906  -13.0667    0.0000 C   0  0
   11.8031  -13.7667    0.0000 C   0  0
   13.0155  -13.0667    0.0000 C   0  0
   14.2279  -13.7667    0.0000 C   0  0
   15.4404  -13.0667    0.0000 C   0  0
   16.6528  -13.7667    0.0000 C   0  0
   17.8653  -13.0667    0.0000 C   0  0
   19.0777  -13.7667    0.0000 C   0  0
   20.2901  -13.0667    0.0000 C   0  0
   21.5026  -13.7667    0.0000 C   0  0
   22.7150  -13.0667    0.0000 C   0  0
   23.9274  -13.7667    0.0000 C   0  0
   25.1399  -13.0667    0.0000 C   0  0
   26.3523  -13.7667    0.0000 C   0  0
    5.7409  -13.0667    0.0000 C   0  0
    4.5278  -13.7671    0.0000 N   0  0
    5.7409  -11.6667    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C13846
LMFA08010003

> <Synonyms>
Octadecanamide
 Stearamide
 Stearic acid amide
LMFA08010003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Octadecanamide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N

> <MMDid>
9732

> <Molecular_Formula>
C18H37NO

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.287514

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    7.3733   -7.8400    0.0000 C   0  0
    7.3733   -9.2400    0.0000 C   0  0
    8.5858   -9.9400    0.0000 C   0  0
    9.7982   -9.2400    0.0000 C   0  0
    9.7982   -7.8400    0.0000 C   0  0
    8.5858   -7.1400    0.0000 C   0  0
   11.0106   -9.9400    0.0000 N   0  0
   12.2231   -9.2400    0.0000 C   0  0
   12.2231   -7.8400    0.0000 C   0  0
   11.0106   -7.1400    0.0000 C   0  0
   11.0106  -11.3400    0.0000 C   0  0
   12.2267  -12.0400    0.0000 C   0  0
   12.2285  -13.4400    0.0000 C   0  0
   13.4418  -14.1384    0.0000 C   0  0
   14.6533  -13.4369    0.0000 C   0  0
   14.6515  -12.0369    0.0000 C   0  0
   13.4382  -11.3384    0.0000 C   0  0
   11.0106   -5.7400    0.0000 N   0  0
    9.8002   -5.0412    0.0000 C   0  0
    8.5882   -5.7410    0.0000 C   0  0
    7.3742   -5.0401    0.0000 C   0  0
    6.1612   -5.7405    0.0000 C   0  0
    4.9476   -5.0399    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C13847

> <Synonyms>
CP 339818

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CP 339818

> <Canonical_Smiles>
CCCCC\N=C/1\C=CN(Cc2ccccc2)c3ccccc13

> <MMDid>
9733

> <Molecular_Formula>
C21H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.193948

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
    6.9067  -11.2467    0.0000 C   0  0
    7.6067  -12.4600    0.0000 C   0  0
    9.0067  -12.4604    0.0000 C   0  0
    9.7071  -11.2482    0.0000 C   0  0
    9.0071  -10.0349    0.0000 C   0  0
    7.6071  -10.0345    0.0000 C   0  0
    9.7080   -8.8217    0.0000 C   0  0
   11.1067   -8.8221    0.0000 O   0  0
    9.0073   -7.6072    0.0000 C   0  0
    9.7078   -6.3949    0.0000 C   0  0
    9.0082   -5.1822    0.0000 C   0  0
    7.6082   -5.1818    0.0000 C   0  0
    6.9077   -6.3941    0.0000 C   0  0
    7.6073   -7.6067    0.0000 C   0  0
   11.8080   -7.6083    0.0000 C   0  0
   13.2067   -7.6088    0.0000 C   0  0
   13.9054   -8.8199    0.0000 C   0  0
   15.3054   -8.8203    0.0000 C   0  0
   16.0058   -7.6081    0.0000 N   0  0
   15.3071   -6.3970    0.0000 C   0  0
   13.9071   -6.3966    0.0000 C   0  0
   17.4067   -7.6085    0.0000 C   0  0
   18.1079   -6.3949    0.0000 C   0  0
   19.5067   -6.3954    0.0000 C   0  0
   20.2079   -5.1816    0.0000 C   0  0
   21.6067   -5.1821    0.0000 C   0  0
   22.3071   -3.9699    0.0000 C   0  0
   21.6074   -2.7572    0.0000 C   0  0
   20.2087   -2.7568    0.0000 C   0  0
   19.5083   -3.9690    0.0000 C   0  0
   22.3092   -1.5424    0.0000 O   0  0
   23.7067   -1.5428    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 28 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C13848

> <Synonyms>
UK 78282

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UK 78282

> <Canonical_Smiles>
COc1ccc(CCCN2CCC(COC(c3ccccc3)c4ccccc4)CC2)cc1

> <MMDid>
9734

> <Molecular_Formula>
C29H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.266779

$$$$

  SciTegic01210910582D

 55 60  0  0  0  0            999 V2000
   10.4623  -13.3931    0.0000 C   0  0
   10.4691  -10.2319    0.0000 C   0  0
    9.0913  -13.0850    0.0000 O   0  0
    9.0945  -10.5454    0.0000 C   0  0
    8.4862  -11.8165    0.0000 C   0  0
   11.5696  -11.1108    0.0000 C   0  0  2  0  0  0
   11.5655  -12.5140    0.0000 C   0  0  1  0  0  0
   12.7786  -13.2190    0.0000 C   0  0  2  0  0  0
   13.9958  -12.5208    0.0000 C   0  0  2  0  0  0
   12.7866  -10.4128    0.0000 C   0  0  1  0  0  0
   13.9931  -11.1145    0.0000 C   0  0  1  0  0  0
   14.0023   -8.3229    0.0000 C   0  0
   12.7912   -9.0169    0.0000 C   0  0
   15.2088   -9.0247    0.0000 C   0  0  2  0  0  0
   15.2034  -10.4165    0.0000 C   0  0
   16.4060  -11.1171    0.0000 C   0  0  1  0  0  0
   17.6140  -10.4258    0.0000 C   0  0  1  0  0  0
   16.4169   -8.3335    0.0000 C   0  0  1  0  0  0
   17.6139   -9.0315    0.0000 C   0  0  2  0  0  0
   18.8170   -8.3438    0.0000 C   0  0  1  0  0  0
   18.8227   -6.9581    0.0000 C   0  0  1  0  0  0
   17.6258   -6.2601    0.0000 C   0  0
   16.4226   -6.9478    0.0000 C   0  0
    7.0837  -11.8155    0.0000 O   0  0
   17.6317   -4.8576    0.0000 C   0  0
   16.4005  -12.5196    0.0000 O   0  0
   18.8273  -11.1295    0.0000 O   0  0
   17.6047   -7.6259    0.0000 C   0  0
   20.0272   -7.6330    0.0000 O   0  0
   12.7739  -11.8122    0.0000 C   0  0
   11.5555  -13.9160    0.0000 C   0  0
   12.7667  -14.6173    0.0000 O   0  0
   15.2034  -13.2219    0.0000 O   0  0
   20.0272   -9.0427    0.0000 C   0  0
   16.4077   -9.7297    0.0000 C   0  0
   21.2385   -8.3343    0.0000 O   0  0
   22.4498   -9.0356    0.0000 C   0  0
   20.0311  -10.4452    0.0000 O   0  0
   20.0344  -11.8265    0.0000 C   0  0
   20.0342  -13.2290    0.0000 C   0  0
   21.2490  -11.1252    0.0000 O   0  0
   17.6118  -13.2148    0.0000 C   0  0
   18.8246  -12.5104    0.0000 O   0  0
   17.6154  -14.6173    0.0000 C   0  0
   15.2001  -14.6244    0.0000 C   0  0
   16.4130  -15.3286    0.0000 O   0  0
   13.9838  -15.3228    0.0000 C   0  0
   12.8063  -16.0198    0.0000 C   0  0
   11.5882  -16.7149    0.0000 C   0  0
   14.0174  -16.7272    0.0000 O   0  0
   10.3359  -14.6086    0.0000 O   0  0
   11.2684  -15.3185    0.0000 C   0  0
    9.1117  -15.2973    0.0000 C   0  0
    7.9050  -14.5826    0.0000 C   0  0
    9.0960  -16.6998    0.0000 O   0  0
 14 12  1  1
 19 28  1  1
 12 13  1  0
 20 29  1  1
 21 29  1  1
 13 10  1  0
 10 30  1  1
  1  3  1  0
  7 31  1  6
  8 32  1  6
  2  4  2  0
  9 33  1  6
  6  7  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 20 34  1  0
 18 14  1  0
 18 35  1  1
  7  8  1  0
 34 36  1  0
  8  9  1  0
 36 37  1  0
  9 11  1  0
 34 38  2  0
 10  6  1  0
 27 39  1  0
  6  2  1  1
 39 40  1  0
  3  5  1  0
 39 41  2  0
 18 19  1  0
 26 42  1  0
 19 20  1  0
 42 43  2  0
 20 21  1  0
 42 44  1  0
 21 22  1  0
 33 45  1  0
 22 23  1  0
 45 46  2  0
 23 18  1  0
 45 47  1  0
  4  5  1  0
 32 48  1  0
  5 24  2  0
 48 49  1  0
  7  1  1  0
 48 50  2  0
 22 25  2  0
 31 51  1  0
 10 11  1  0
 31 52  1  0
 16 26  1  1
 51 53  1  0
 11 15  1  1
 53 54  1  0
 17 27  1  1
 53 55  2  0
M  END
> <Source_Id>
C13849

> <Synonyms>
Correolide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Correolide

> <Canonical_Smiles>
COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@H](OC(=O)C)[C@H](OC(=O)C)[C@]6(COC(=O)C=C[C@@H]56)C(C)OC(=O)C)C4[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]23C

> <MMDid>
9735

> <Molecular_Formula>
C40H52O15

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.330625

$$$$

  SciTegic01210910582D

 40 41  0  0  0  0            999 V2000
    3.0777   -9.7469    0.0000 C   0  0
    3.0777  -11.1462    0.0000 C   0  0
    4.2897  -11.8459    0.0000 C   0  0
    5.5015  -11.1462    0.0000 C   0  0
    5.5015   -9.7469    0.0000 C   0  0
    4.2897   -9.0472    0.0000 C   0  0
    6.7147  -11.8466    0.0000 C   0  0
    7.9280  -11.1462    0.0000 N   0  0
    6.7147  -13.2453    0.0000 O   0  0
    9.1405  -11.8463    0.0000 C   0  0
    9.1405  -13.2453    0.0000 C   0  0
   10.3524  -13.9449    0.0000 C   0  0
   11.5642  -13.2453    0.0000 C   0  0
   11.5642  -11.8463    0.0000 C   0  0
   10.3524  -11.1466    0.0000 C   0  0
    7.9280   -9.7469    0.0000 C   0  0
    9.1405   -9.0468    0.0000 C   0  0
   10.3534   -9.7471    0.0000 C   0  0
   11.5661   -9.0469    0.0000 N   0  0
   12.7790   -9.7471    0.0000 C   0  0
   11.5661   -7.6478    0.0000 C   0  0
   13.9917   -9.0469    0.0000 C   0  0
   15.2044   -9.7471    0.0000 C   0  0
   15.2044  -11.1462    0.0000 C   0  0
   16.4164  -11.8459    0.0000 C   0  0
   17.6282  -11.1462    0.0000 C   0  0
   17.6282   -9.7471    0.0000 C   0  0
   16.4164   -9.0474    0.0000 C   0  0
   18.8424   -9.0461    0.0000 O   0  0
   18.8423  -11.8471    0.0000 O   0  0
   20.0558  -11.1464    0.0000 C   0  0
   20.0558   -9.7467    0.0000 C   0  0
    1.8659   -9.0472    0.0000 N   0  0
   12.7785  -11.1452    0.0000 O   0  0
   12.7784  -13.9461    0.0000 O   0  0
   13.9920  -13.2455    0.0000 C   0  0
   13.9919  -11.8458    0.0000 C   0  0
    0.6533   -9.7473    0.0000 O   0  0
    1.8659   -7.6478    0.0000 O   0  0
   17.8733  -13.6733    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 29 32  1  0
  1 33  1  0
 14 34  1  0
 13 35  1  0
 35 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  2  0
M  END
> <Source_Id>
C13851

> <Synonyms>
BRL 32872

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BRL 32872

> <Canonical_Smiles>
Cl.COc1ccc(CCN(C)CCCN(C(=O)c2ccc(cc2)N(=O)=O)c3ccc(OC)c(OC)c3)cc1OC

> <MMDid>
9736

> <Molecular_Formula>
C29H36ClN3O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.22417971

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
    6.4400   -9.9400    0.0000 C   0  0
    7.1400  -11.1533    0.0000 C   0  0
    8.5400  -11.1538    0.0000 C   0  0
    9.2404   -9.9416    0.0000 C   0  0
    8.5404   -8.7282    0.0000 C   0  0
    7.1404   -8.7278    0.0000 C   0  0
   10.6400   -9.9420    0.0000 C   0  0
   11.3387  -11.1532    0.0000 C   0  0
   12.7387  -11.1536    0.0000 N   0  0
   13.4391   -9.9414    0.0000 C   0  0
   12.7404   -8.7303    0.0000 N   0  0
   11.3404   -8.7298    0.0000 C   0  0
   14.8400   -9.9418    0.0000 N   0  0
   15.5388  -11.1531    0.0000 C   0  0
   16.9388  -11.1536    0.0000 C   0  0
   17.6392   -9.9414    0.0000 N   0  0
   16.9404   -8.7301    0.0000 C   0  0
   15.5404   -8.7296    0.0000 C   0  0
    9.2394  -12.3661    0.0000 Cl  0  0
    6.4396  -12.3655    0.0000 Cl  0  0
    6.4402   -7.5141    0.0000 Cl  0  0
   19.0400   -9.9418    0.0000 C   0  0
   10.6386  -12.3650    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  3 19  1  0
  2 20  1  0
  6 21  1  0
 16 22  1  0
  8 23  1  0
M  END
> <Source_Id>
C13852

> <Synonyms>
Sipatrigine
 BW619C89

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sipatrigine

> <Canonical_Smiles>
CN1CCN(CC1)c2ncc(c(N)n2)c3cc(Cl)cc(Cl)c3Cl

> <MMDid>
9737

> <Molecular_Formula>
C15H16Cl3N5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.04712813

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   10.2777  -11.0090    0.0000 C   0  0
    9.4674  -10.0821    0.0000 C   0  0
   10.2835  -12.3789    0.0000 C   0  0
   11.7993  -11.0090    0.0000 N   0  0
    9.4732   -8.7470    0.0000 C   0  0
    8.3014  -10.7817    0.0000 C   0  0
    9.1117  -13.0552    0.0000 C   0  0
   11.4729  -13.0494    0.0000 C   0  0
   12.6153  -10.2395    0.0000 C   0  0  2  0  0  0
   11.0355   -7.8492    0.0000 N   0  0
    8.2955   -8.0708    0.0000 C   0  0
    7.1297  -10.0996    0.0000 C   0  0
    9.1177  -14.4193    0.0000 C   0  0
   11.4787  -14.4136    0.0000 C   0  0
   12.6095   -8.6770    0.0000 C   0  0
    7.1239   -8.7529    0.0000 C   0  0
   10.2894  -15.1015    0.0000 C   0  0
   13.7753   -7.9835    0.0000 O   0  0
   13.8900  -10.7871    0.0000 N   0  0
   15.1028  -10.0723    0.0000 C   0  0
   16.3143  -10.7718    0.0000 C   0  0
   17.5257  -10.0723    0.0000 C   0  0
   18.7372  -10.7718    0.0000 C   0  0
   15.1432   -8.6735    0.0000 O   0  0
   18.7372  -12.1733    0.0000 C   0  0
   19.9488  -12.8729    0.0000 C   0  0
   21.1607  -12.1733    0.0000 C   0  0
   21.1607  -10.7718    0.0000 C   0  0
   19.9488  -10.0722    0.0000 C   0  0
   11.0040   -6.4366    0.0000 C   0  0
   22.3805  -12.8777    0.0000 Cl  0  0
   19.9488   -8.6754    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
  9 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 20 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 29  1  0
 10 30  1  0
 27 31  1  0
 29 32  1  0
M  END
> <Source_Id>
C13853

> <Synonyms>
L 735821

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L 735821

> <Canonical_Smiles>
CN1C(=O)[C@H](NC(=O)\C=C\c2ccc(Cl)cc2Cl)N=C(c3ccccc3)c4ccccc14

> <MMDid>
9738

> <Molecular_Formula>
C25H19Cl2N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.08543242

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
    5.5506  -12.9204    0.0000 C   0  0
    6.7625  -12.2207    0.0000 C   0  0
    7.9743  -12.9204    0.0000 C   0  0
    9.1862  -12.2207    0.0000 C   0  0
   10.3980  -12.9204    0.0000 C   0  0
   11.6099  -12.2207    0.0000 C   0  0
   12.8217  -12.9204    0.0000 C   0  0
   14.0336  -12.2207    0.0000 C   0  0
   15.2454  -12.9204    0.0000 C   0  0
   16.4573  -12.2207    0.0000 C   0  0
   17.6691  -12.9204    0.0000 C   0  0
   18.8877  -12.2168    0.0000 C   0  0
   20.1036  -12.9188    0.0000 O   0  0
   18.8876  -10.8214    0.0000 O   0  0
   21.3147  -12.2195    0.0000 C   0  0
   22.5283  -12.9201    0.0000 C   0  0  2  0  0  0
   23.7406  -12.2202    0.0000 C   0  0
   24.9536  -12.9205    0.0000 O   0  0
   21.8400  -14.1400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  6
M  END
> <Source_Id>
C13854
LMGL01010008

> <Synonyms>
1-Dodecanoyl-sn-glycerol
LMGL01010008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Dodecanoyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@@H](O)CO

> <MMDid>
9739

> <Molecular_Formula>
C15H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.21441

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   19.5533  -12.9267    0.0000 C   0  0
   20.9533  -12.9267    0.0000 C   0  0
   18.3400  -13.6267    0.0000 C   0  0
   22.1667  -13.6267    0.0000 C   0  0
   17.1267  -12.9267    0.0000 C   0  0
   23.3800  -12.9267    0.0000 C   0  0
   15.7267  -12.9267    0.0000 C   0  0
   24.7800  -12.9267    0.0000 C   0  0
   14.5133  -13.6267    0.0000 C   0  0
   25.9933  -13.6267    0.0000 C   0  0
   13.3000  -12.9267    0.0000 C   0  0
   27.2067  -12.9267    0.0000 C   0  0
   12.0867  -13.6267    0.0000 C   0  0
   28.6067  -12.9267    0.0000 C   0  0
   10.8733  -12.9267    0.0000 C   0  0
   29.8200  -13.6267    0.0000 C   0  0
    9.6600  -13.6267    0.0000 O   0  0
   10.8733  -11.5267    0.0000 O   0  0
   31.0333  -12.9267    0.0000 C   0  0
   32.2467  -13.6267    0.0000 C   0  0
   33.4600  -12.9267    0.0000 C   0  0
   34.6733  -13.6267    0.0000 C   0  0
    8.2600  -13.6267    0.0000 C   0  0
    8.2600  -15.0267    0.0000 C   0  0
    6.8600  -15.0267    0.0000 O   0  0
    8.2600  -12.2267    0.0000 C   0  0
    6.8600  -12.2267    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C13856
HMDB04666

> <Synonyms>
2-Arachidonoylglycerol
 2-Arachidonoyl-sn-glycerol
2-Arachidonylglycerol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Arachidonoylglycerol

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO

> <MMDid>
9740

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   19.5533  -12.2267    0.0000 C   0  0
   20.9533  -12.2267    0.0000 C   0  0
   18.3400  -12.9267    0.0000 C   0  0
   22.1667  -12.9267    0.0000 C   0  0
   17.1267  -12.2267    0.0000 C   0  0
   23.3800  -12.2267    0.0000 C   0  0
   15.7267  -12.2267    0.0000 C   0  0
   24.7800  -12.2267    0.0000 C   0  0
   14.5133  -12.9267    0.0000 C   0  0
   25.9933  -12.9267    0.0000 C   0  0
   13.3000  -12.2267    0.0000 C   0  0
   27.2067  -12.2267    0.0000 C   0  0
   12.0867  -12.9267    0.0000 C   0  0
   28.6067  -12.2267    0.0000 C   0  0
   10.8733  -12.2267    0.0000 C   0  0
   29.8200  -12.9267    0.0000 C   0  0
    9.6600  -12.9267    0.0000 O   0  0
   10.8733  -10.8267    0.0000 O   0  0
   31.0333  -12.2267    0.0000 C   0  0
   32.2467  -12.9267    0.0000 C   0  0
   33.4600  -12.2267    0.0000 C   0  0
   34.6733  -12.9267    0.0000 C   0  0
    8.2600  -12.9267    0.0000 C   0  0
    8.2600  -14.3267    0.0000 C   0  0
    6.8600  -14.3267    0.0000 O   0  0
    8.2600  -15.7267    0.0000 C   0  0
    6.8600  -15.7267    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Source_Id>
C13857

> <Synonyms>
1-Arachidonoylglycerol
 1-Arachidonoyl-sn-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Arachidonoylglycerol

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)CO

> <MMDid>
9741

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   14.5098  -12.9235    0.0000 C   0  0
   13.2967  -12.2237    0.0000 C   0  0
   12.0837  -12.9235    0.0000 C   0  0
   10.8706  -12.2237    0.0000 C   0  0
    9.6576  -12.9235    0.0000 O   0  0
    8.2580  -12.9235    0.0000 C   0  0
    8.2580  -14.3232    0.0000 C   0  0
    6.8583  -14.3232    0.0000 O   0  0
    8.2580  -15.7229    0.0000 C   0  0
    6.8583  -15.7229    0.0000 O   0  0
   15.7233  -12.2224    0.0000 C   0  0
   16.9403  -12.9245    0.0000 C   0  0
   18.1514  -12.2248    0.0000 C   0  0
   19.3663  -12.9258    0.0000 C   0  0
   20.5784  -12.2254    0.0000 C   0  0
   21.7928  -12.9261    0.0000 C   0  0
   23.0051  -12.2256    0.0000 C   0  0
   24.2194  -12.9261    0.0000 C   0  0
   25.4318  -12.2256    0.0000 C   0  0
   26.6461  -12.9261    0.0000 C   0  0
   27.8585  -12.2256    0.0000 C   0  0
   29.0727  -12.9262    0.0000 C   0  0
   30.2852  -12.2256    0.0000 C   0  0
   31.4994  -12.9262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C13858

> <Synonyms>
1-O-Octadecyl-sn-glycerol
 1-O-Octadecylglycerol
 Batyl alcohol
 Glycerol octadecyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Octadecyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(O)CO

> <MMDid>
9742

> <Molecular_Formula>
C21H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.329045

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   16.0886  -12.2164    0.0000 C   0  0
   14.8762  -11.5170    0.0000 C   0  0
   13.6638  -12.2164    0.0000 C   0  0
   12.4514  -11.5170    0.0000 C   0  0
   11.2390  -12.2164    0.0000 O   0  0
    9.8402  -12.2164    0.0000 C   0  0
    9.8402  -13.6154    0.0000 C   0  0
    8.4413  -13.6154    0.0000 O   0  0
    9.8402  -15.0143    0.0000 C   0  0
    8.4413  -15.0143    0.0000 O   0  0
   17.3014  -11.5157    0.0000 C   0  0
   18.5178  -12.2174    0.0000 C   0  0
   19.7282  -11.5181    0.0000 C   0  0
   20.9425  -12.2187    0.0000 C   0  0
   22.1539  -11.5187    0.0000 C   0  0
   23.3676  -12.2190    0.0000 C   0  0
   24.5793  -11.5189    0.0000 C   0  0
   25.7929  -12.2190    0.0000 C   0  0
   27.0046  -11.5189    0.0000 C   0  0
   28.2183  -12.2190    0.0000 C   0  0
   29.4300  -11.5189    0.0000 C   0  0
   30.6436  -12.2191    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C13859

> <Synonyms>
1-O-Hexadecyl-sn-glycerol
 1-O-Hexadecylglycerol
 Chimyl alcohol
 Glycerol hexadecyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Hexadecyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(O)CO

> <MMDid>
9743

> <Molecular_Formula>
C19H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.297745

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   24.8544  -12.2165    0.0000 C   0  0
   26.0659  -11.5165    0.0000 C   0  0
   27.2793  -12.2165    0.0000 C   0  0
   28.4908  -11.5165    0.0000 C   0  0
   29.7041  -12.2166    0.0000 C   0  0
   30.9157  -11.5165    0.0000 C   0  0
   32.1289  -12.2166    0.0000 C   0  0
   16.0909  -12.2182    0.0000 C   0  0
   14.8783  -11.5187    0.0000 C   0  0
   13.6658  -12.2182    0.0000 C   0  0
   12.4532  -11.5187    0.0000 C   0  0
   11.2407  -12.2182    0.0000 O   0  0
    9.8416  -12.2182    0.0000 C   0  0
    9.8416  -13.6174    0.0000 C   0  0
    8.4425  -13.6174    0.0000 O   0  0
    9.8416  -15.0165    0.0000 C   0  0
    8.4425  -15.0165    0.0000 O   0  0
   17.3039  -11.5174    0.0000 C   0  0
   18.5205  -12.2192    0.0000 C   0  0
   19.7311  -11.5198    0.0000 C   0  0
   20.9455  -12.2205    0.0000 C   0  0
   22.1571  -11.5204    0.0000 C   0  0
   23.5667  -11.5267    0.0000 C   0  0
   33.3201  -11.5284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  1 23  1  0
  7 24  1  0
M  END
> <Source_Id>
C13860

> <Synonyms>
1-O-Octadec-9-enyl glycerol
 Selachyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Octadec-9-enyl glycerol

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOCC(O)CO

> <MMDid>
9744

> <Molecular_Formula>
C21H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.313395

$$$$

  SciTegic01210910582D

 42 41  0  0  0  0            999 V2000
   11.1067  -13.7200    0.0000 C   0  0
   12.3200  -13.0200    0.0000 C   0  0
   13.5333  -13.7200    0.0000 C   0  0
   14.7467  -13.0200    0.0000 C   0  0
   15.9600  -13.7200    0.0000 C   0  0
   17.1733  -13.0200    0.0000 C   0  0
   18.3867  -13.7200    0.0000 C   0  0
   19.6000  -13.0200    0.0000 C   0  0
   20.8133  -13.7200    0.0000 C   0  0
   22.0267  -13.0200    0.0000 C   0  0
   23.1933  -13.7200    0.0000 C   0  0
   24.4533  -13.0200    0.0000 C   0  0
   25.6667  -13.7200    0.0000 O   0  0
   24.4533  -11.6200    0.0000 O   0  0
   26.8800  -13.0200    0.0000 C   0  0
   28.0933  -13.7200    0.0000 C   0  0  2  0  0  0
   29.3067  -13.0200    0.0000 C   0  0
   30.5200  -13.7200    0.0000 O   0  0
   27.3933  -14.9333    0.0000 O   0  0
    9.8933  -13.0200    0.0000 C   0  0
    8.6800  -13.7200    0.0000 C   0  0
    7.4667  -13.0200    0.0000 C   0  0
    6.2533  -13.7200    0.0000 C   0  0
    5.3667  -15.6333    0.0000 C   0  0
    6.5800  -14.9333    0.0000 C   0  0
    7.7933  -15.6333    0.0000 C   0  0
    9.0067  -14.9333    0.0000 C   0  0
   10.2200  -15.6333    0.0000 C   0  0
   11.4333  -14.9333    0.0000 C   0  0
   12.6467  -15.6333    0.0000 C   0  0
   13.8600  -14.9333    0.0000 C   0  0
   15.0733  -15.6333    0.0000 C   0  0
   16.4733  -15.6333    0.0000 C   0  0
   17.6867  -14.9333    0.0000 C   0  0
   18.9000  -15.6333    0.0000 C   0  0
   20.1133  -14.9333    0.0000 C   0  0
   21.3267  -15.6333    0.0000 C   0  0
   22.5400  -14.9333    0.0000 C   0  0
   23.7533  -15.6333    0.0000 C   0  0
   24.9667  -14.9333    0.0000 C   0  0
   26.1800  -15.6333    0.0000 C   0  0
   26.1800  -17.0333    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  6
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 19  1  0
 41 42  2  0
M  END
> <Source_Id>
C13861
HMDB07102
LMGL02010006

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol
DG(16:0/18:1(9Z)/0:0)
LMGL02010006

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9745

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910582D

 41 40  0  0  0  0            999 V2000
   13.9474  -12.6394    0.0000 C   0  0
   15.1601  -11.9397    0.0000 C   0  0
   16.3727  -12.6394    0.0000 C   0  0
   17.5855  -11.9397    0.0000 C   0  0
   18.7981  -12.6394    0.0000 C   0  0
   20.0108  -11.9397    0.0000 C   0  0
   21.2235  -12.6394    0.0000 C   0  0
   22.4362  -11.9397    0.0000 C   0  0
   23.6488  -12.6394    0.0000 C   0  0
   24.8616  -11.9397    0.0000 C   0  0
   26.0276  -12.6394    0.0000 C   0  0
   27.2869  -11.9397    0.0000 C   0  0
   28.4996  -12.6394    0.0000 O   0  0
   29.7123  -11.9397    0.0000 C   0  0
   30.9249  -12.6394    0.0000 C   0  0  2  0  0  0
   32.1377  -11.9397    0.0000 C   0  0
   33.3504  -12.6394    0.0000 O   0  0
   30.2253  -13.8520    0.0000 O   0  0
   12.7347  -11.9397    0.0000 C   0  0
   11.5220  -12.6394    0.0000 C   0  0
   10.3093  -11.9397    0.0000 C   0  0
    9.0966  -12.6394    0.0000 C   0  0
    8.2105  -14.5516    0.0000 C   0  0
    9.4231  -13.8520    0.0000 C   0  0
   10.6358  -14.5516    0.0000 C   0  0
   11.8485  -13.8520    0.0000 C   0  0
   13.0612  -14.5516    0.0000 C   0  0
   14.2738  -13.8520    0.0000 C   0  0
   15.4866  -14.5516    0.0000 C   0  0
   16.6992  -13.8520    0.0000 C   0  0
   17.9119  -14.5516    0.0000 C   0  0
   19.3111  -14.5516    0.0000 C   0  0
   20.5239  -13.8520    0.0000 C   0  0
   21.7366  -14.5516    0.0000 C   0  0
   22.9492  -13.8520    0.0000 C   0  0
   24.1620  -14.5516    0.0000 C   0  0
   25.3746  -13.8520    0.0000 C   0  0
   26.5873  -14.5516    0.0000 C   0  0
   27.8000  -13.8520    0.0000 C   0  0
   29.0127  -14.5516    0.0000 C   0  0
   29.0127  -15.9509    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  6
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 18  1  0
 40 41  2  0
M  END
> <Source_Id>
C13862
LMGL02020001

> <Synonyms>
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol
LMGL02020001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9746

> <Molecular_Formula>
C37H72O4

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.54306

$$$$

  SciTegic01210910582D

 46 45  0  0  0  0            999 V2000
    8.7267   -9.1933    0.0000 O   0  0
    7.3733   -9.1933    0.0000 C   0  0
    7.3733  -11.7133    0.0000 C   0  0
    8.7267  -11.7133    0.0000 O   0  0
   11.2467  -11.7133    0.0000 C   0  0
   12.4133  -12.4133    0.0000 C   0  0
   13.5800  -11.7133    0.0000 C   0  0
   14.7933  -12.4133    0.0000 C   0  0
   15.9600  -11.7133    0.0000 C   0  0
   17.1267  -12.4133    0.0000 C   0  0
   18.2933  -11.7133    0.0000 C   0  0
   19.5067  -12.4133    0.0000 C   0  0
   20.6733  -11.7133    0.0000 C   0  0
   21.8400  -12.4133    0.0000 C   0  0
   23.0533  -11.7133    0.0000 C   0  0
   24.2200  -12.4133    0.0000 C   0  0
   25.3867  -11.7133    0.0000 C   0  0
   26.6000  -12.4133    0.0000 C   0  0
   27.7667  -11.7133    0.0000 C   0  0
   10.0333  -12.4133    0.0000 C   0  0
    7.3733   -6.6733    0.0000 C   0  0
    8.7267   -6.6733    0.0000 O   0  0
   12.4133  -13.5333    0.0000 C   0  0
   17.1267  -13.5333    0.0000 C   0  0
   21.8400  -13.5333    0.0000 C   0  0
   26.6000  -13.5333    0.0000 C   0  0
   11.1533   -9.1933    0.0000 C   0  0
   12.4133   -9.8933    0.0000 C   0  0
   13.5800   -9.1933    0.0000 C   0  0
   14.8400   -9.8933    0.0000 C   0  0
   16.0533   -9.1933    0.0000 C   0  0
   17.2667   -9.8933    0.0000 C   0  0
   18.4800   -9.1933    0.0000 C   0  0
   19.6933   -9.8933    0.0000 C   0  0
   20.9067   -9.1933    0.0000 C   0  0
   22.1200   -9.8933    0.0000 C   0  0
   23.3800   -9.1933    0.0000 C   0  0
   24.5933   -9.8933    0.0000 C   0  0
   25.7600   -9.1933    0.0000 C   0  0
   27.0667   -9.8933    0.0000 C   0  0
   28.2333   -9.1933    0.0000 C   0  0
    9.9400   -9.8933    0.0000 C   0  0
   12.4133  -11.0133    0.0000 C   0  0
   17.2667  -11.0133    0.0000 C   0  0
   22.1200  -11.0133    0.0000 C   0  0
   27.0667  -11.0133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20  4  1  0
  2 21  1  0
 21 22  1  0
  6 23  1  0
 10 24  1  0
 14 25  1  0
 18 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 27 42  1  0
 28 43  1  0
 32 44  1  0
 36 45  1  0
 40 46  1  0
 42  1  1  0
M  END
> <Source_Id>
C13863
DB03646

> <Synonyms>
2,3-Di-O-phytanyl-sn-glycerol
 Archaeol
1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycerol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2,3-Di-O-phytanyl-sn-glycerol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
9747

> <Molecular_Formula>
C43H88O3

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.673345

$$$$

  SciTegic01210910582D

 39 38  0  0  0  0            999 V2000
   27.3000  -11.2467    0.0000 C   0  0
   28.5133  -11.9467    0.0000 O   0  0
   29.7267  -11.2467    0.0000 C   0  0
   30.9400  -11.9467    0.0000 C   0  0  2  0  0  0
   32.1533  -11.2467    0.0000 C   0  0
   33.3667  -11.9467    0.0000 O   0  0
   30.2400  -13.1600    0.0000 O   0  0
    8.2133  -13.8600    0.0000 C   0  0
    9.4267  -13.1600    0.0000 C   0  0
   10.6400  -13.8600    0.0000 C   0  0
   11.8533  -13.1600    0.0000 C   0  0
   13.0667  -13.8600    0.0000 C   0  0
   14.2800  -13.1600    0.0000 C   0  0
   15.4933  -13.8600    0.0000 C   0  0
   16.7067  -13.1600    0.0000 C   0  0
   17.9200  -13.8600    0.0000 C   0  0
   19.3200  -13.8600    0.0000 C   0  0
   20.5333  -13.1600    0.0000 C   0  0
   21.7467  -13.8600    0.0000 C   0  0
   22.9600  -13.1600    0.0000 C   0  0
   24.1733  -13.8600    0.0000 C   0  0
   25.3867  -13.1600    0.0000 C   0  0
   26.6000  -13.8600    0.0000 C   0  0
   27.8133  -13.1600    0.0000 C   0  0
   29.0267  -13.8600    0.0000 C   0  0
   29.0267  -15.2600    0.0000 O   0  0
   25.9000  -11.2467    0.0000 C   0  0
   14.9800  -11.9467    0.0000 C   0  0
   16.1933  -11.2467    0.0000 C   0  0
   17.4067  -11.9467    0.0000 C   0  0
   18.6200  -11.2467    0.0000 C   0  0
   19.8333  -11.9467    0.0000 C   0  0
   21.0467  -11.2467    0.0000 C   0  0
   22.2600  -11.9467    0.0000 C   0  0
   23.4733  -11.2467    0.0000 C   0  0
   24.6867  -11.9467    0.0000 C   0  0
   13.7667  -11.2467    0.0000 C   0  0
   12.5533  -11.9467    0.0000 C   0  0
   11.3400  -11.2467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  7  1  0
 25 26  2  0
  1 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 27  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source_Id>
C13864
LMGL02040001

> <Synonyms>
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol
LMGL02040001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9748

> <Molecular_Formula>
C35H66O4

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.49611

$$$$

  SciTegic01210910582D

 65 64  0  0  0  0            999 V2000
   13.5535  -14.1178    0.0000 C   0  0
   14.7222  -13.4633    0.0000 C   0  0
   15.9376  -14.1178    0.0000 C   0  0
   17.1063  -13.4633    0.0000 C   0  0
   18.2750  -14.1178    0.0000 C   0  0
   19.4904  -13.4633    0.0000 C   0  0
   20.6591  -14.1178    0.0000 C   0  0
   21.8278  -13.4633    0.0000 C   0  0
   22.9965  -14.1178    0.0000 C   0  0
   24.3989  -13.3231    0.0000 O   0  0
   22.9965  -15.5202    0.0000 O   0  0
   12.1978  -14.1178    0.0000 C   0  0
   11.0291  -13.4633    0.0000 C   0  0
    9.8137  -14.1178    0.0000 C   0  0
    8.4580  -14.1178    0.0000 C   0  0
    7.2893  -13.4633    0.0000 C   0  0
    6.1206  -14.1178    0.0000 C   0  0
    4.7182  -14.1178    0.0000 C   0  0
    3.5495  -13.4633    0.0000 C   0  0
    2.3808  -14.1178    0.0000 C   0  0
   25.7546  -13.3231    0.0000 C   0  0
   26.6428  -15.1930    0.0000 C   0  0
   26.4558  -12.1544    0.0000 C   0  0
   25.8013  -10.9857    0.0000 O   0  0
   25.9416  -16.4084    0.0000 O   0  0
   15.0026  -17.1096    0.0000 C   0  0
   16.2181  -16.4084    0.0000 C   0  0
   17.4335  -17.1096    0.0000 C   0  0
   18.6490  -16.4084    0.0000 C   0  0
   19.8644  -17.1096    0.0000 C   0  0
   21.0798  -16.4084    0.0000 C   0  0
   22.2953  -17.1096    0.0000 C   0  0
   23.5107  -16.4084    0.0000 C   0  0
   24.7261  -17.1096    0.0000 C   0  0
   24.7261  -18.5120    0.0000 O   0  0
   13.6002  -17.1096    0.0000 C   0  0
   12.3848  -16.4084    0.0000 C   0  0
   11.1705  -17.1100    0.0000 C   0  0
    9.7669  -17.1096    0.0000 C   0  0
    8.5515  -16.4084    0.0000 C   0  0
    7.3372  -17.1100    0.0000 C   0  0
    5.9336  -17.1096    0.0000 C   0  0
    4.7127  -16.4230    0.0000 C   0  0
    3.5085  -17.1364    0.0000 C   0  0
   24.5882  -10.2643    0.0000 C   0  0
   23.3751  -10.9642    0.0000 C   0  0
   24.5974   -8.8647    0.0000 O   0  0
   22.1632  -10.2640    0.0000 C   0  0
   20.9498  -10.9640    0.0000 C   0  0
   19.5493  -10.9642    0.0000 C   0  0
   18.1533  -10.9667    0.0000 C   0  0
   16.7533  -10.9667    0.0000 C   0  0
   15.5400  -11.6667    0.0000 C   0  0
   14.3267  -10.9667    0.0000 O   0  0
   13.1133  -11.6667    0.0000 C   0  0
   11.9000  -10.9667    0.0000 C   0  0
   13.1133  -12.8333    0.0000 O   0  0
   10.6867  -11.6667    0.0000 C   0  0
    9.4733  -10.9667    0.0000 C   0  0
    8.0733  -10.9667    0.0000 C   0  0
    6.8600  -11.6667    0.0000 C   0  0
    5.6478  -10.9663    0.0000 C   0  0
    4.4341  -11.6665    0.0000 C   0  0
    3.2214  -10.9658    0.0000 C   0  0
    2.0073  -11.6662    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 10  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 25  1  0
 34 35  2  0
 26 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 24 45  1  0
 45 46  1  0
 45 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source_Id>
C13867

> <Synonyms>
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
9749

> <Molecular_Formula>
C57H88O8

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.64792

$$$$

  SciTegic01210910582D

 55 54  0  0  0  0            999 V2000
   11.8969   -8.5384    0.0000 C   0  0
   13.1098   -7.8382    0.0000 C   0  0
   11.8969   -9.6582    0.0000 O   0  0
   14.3258   -8.5400    0.0000 C   0  0
   15.5382   -7.8400    0.0000 C   0  0
   16.7506   -8.5400    0.0000 C   0  0
   17.9631   -7.8400    0.0000 C   0  0
   19.1755   -8.5400    0.0000 C   0  0
   20.3879   -7.8400    0.0000 C   0  0
   21.6004   -8.5400    0.0000 C   0  0
   22.8128   -7.8400    0.0000 C   0  0
   24.0253   -8.5400    0.0000 C   0  0
   25.2377   -7.8400    0.0000 C   0  0
   26.4501   -8.5400    0.0000 C   0  0
   27.6626   -7.8400    0.0000 C   0  0
   28.8750   -8.5400    0.0000 C   0  0
   30.0874   -7.8400    0.0000 C   0  0
    9.0264   -6.5009    0.0000 C   0  0
    9.0264   -7.9040    0.0000 C   0  0
    9.0264   -9.3070    0.0000 C   0  0
   10.4295   -7.9040    0.0000 O   0  0
   10.2415   -5.7994    0.0000 O   0  0
   10.2415  -10.0086    0.0000 O   0  0
   11.4584   -5.0978    0.0000 C   0  0
   12.6730   -5.8001    0.0000 C   0  0
   11.4593   -3.7883    0.0000 O   0  0
   11.4584  -10.7101    0.0000 C   0  0
   12.6730  -10.0078    0.0000 C   0  0
   11.4593  -12.0664    0.0000 O   0  0
   13.8923   -5.0988    0.0000 C   0  0
   15.1076   -5.8005    0.0000 C   0  0
   16.3230   -5.0988    0.0000 C   0  0
   17.5383   -5.8005    0.0000 C   0  0
   18.7536   -5.0988    0.0000 C   0  0
   19.9690   -5.8005    0.0000 C   0  0
   21.1843   -5.0988    0.0000 C   0  0
   22.3997   -5.8005    0.0000 C   0  0
   23.6150   -5.0988    0.0000 C   0  0
   24.8303   -5.8005    0.0000 C   0  0
   26.0457   -5.0988    0.0000 C   0  0
   27.2610   -5.8005    0.0000 C   0  0
   28.4764   -5.0988    0.0000 C   0  0
   29.6917   -5.8005    0.0000 C   0  0
   30.9070   -5.0988    0.0000 C   0  0
   32.1325   -5.8064    0.0000 C   0  0
   13.8923  -10.7123    0.0000 C   0  0
   15.1076  -10.0106    0.0000 C   0  0
   16.3230  -10.7123    0.0000 C   0  0
   17.5383  -10.0106    0.0000 C   0  0
   18.7536  -10.7123    0.0000 C   0  0
   19.9690  -10.0106    0.0000 C   0  0
   21.1843  -10.7123    0.0000 C   0  0
   22.3997  -10.0106    0.0000 C   0  0
   23.6150  -10.7123    0.0000 C   0  0
   24.8170  -10.0184    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 28 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  1 21  1  0
M  END
> <Source_Id>
C13869

> <Synonyms>
1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
9750

> <Molecular_Formula>
C49H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.70504

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   19.9795  -16.7615    0.0000 C   0  0
   21.1989  -17.4494    0.0000 C   0  0
   21.2146  -18.8454    0.0000 C   0  0
   19.9846  -15.3619    0.0000 C   0  0
   13.9182  -13.2469    0.0000 C   0  0
   12.6947  -12.5659    0.0000 C   0  0
   15.1291  -12.5521    0.0000 C   0  0
   16.3406  -13.2542    0.0000 O   0  0
   15.1315  -11.1490    0.0000 O   0  0
   21.1976   -9.0622    0.0000 C   0  0
   22.4090   -8.3601    0.0000 C   0  0
   22.4034   -6.9599    0.0000 C   0  0
   19.9817  -11.1570    0.0000 O   0  0
   21.1926  -10.4624    0.0000 C   0  0
   22.4041  -11.1645    0.0000 O   0  0
   17.5569  -12.5547    0.0000 C   0  0
   18.7684  -13.2568    0.0000 C   0  0
   18.7689  -14.6534    0.0000 O   0  0
   19.9839  -12.5559    0.0000 C   0  0
   21.1967  -14.6560    0.0000 O   0  0
   11.4793  -13.2525    0.0000 C   0  0
  7  9  2  0
  7  5  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
  4  1  1  0
  2  3  1  0
 13 14  1  0
 14 15  2  0
 14 10  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
  7  8  1  0
 17 19  1  0
  1  2  1  0
  4 20  2  0
 19 13  1  0
 16  8  1  0
  6 21  1  0
M  END
> <Source_Id>
C13870

> <Synonyms>
Tributyrin
 Glyceryl tributyrate
 Glycerol tributyrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tributyrin

> <Canonical_Smiles>
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

> <MMDid>
9751

> <Molecular_Formula>
C15H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.17294

$$$$

  SciTegic01210910582D

 55 55  0  0  0  0            999 V2000
   12.6000  -20.7200    0.0000 O   0  0
   11.2467  -20.7200    0.0000 C   0  0
   11.2467  -22.3533    0.0000 C   0  0
   11.2467  -19.2733    0.0000 C   0  0
   12.6467  -22.3533    0.0000 O   0  0
   23.5667  -23.0533    0.0000 C   0  0
   22.3533  -22.3533    0.0000 C   0  0
   21.0933  -23.0533    0.0000 C   0  0
   19.8800  -22.3533    0.0000 C   0  0
   18.6667  -23.0533    0.0000 C   0  0
   17.5000  -22.3533    0.0000 C   0  0
   16.2867  -23.0533    0.0000 C   0  0
   15.0733  -22.3533    0.0000 C   0  0
   13.8600  -23.0533    0.0000 C   0  0
   13.8600  -24.4533    0.0000 O   0  0
   24.9667  -23.0533    0.0000 C   0  0
   26.1800  -22.3533    0.0000 C   0  0
   27.3933  -23.0533    0.0000 C   0  0
   28.7933  -23.0533    0.0000 C   0  0
   29.9600  -22.3533    0.0000 C   0  0
   31.1733  -23.0533    0.0000 C   0  0
   32.6200  -23.0533    0.0000 C   0  0
   33.8333  -22.3533    0.0000 C   0  0
   35.0467  -23.0533    0.0000 C   0  0
    5.6467  -19.4600    0.0000 C   0  0  2  0  0  0
    5.6467  -20.8600    0.0000 C   0  0  1  0  0  0
    6.8600  -18.7600    0.0000 O   0  0
    4.4333  -18.7600    0.0000 C   0  0
    6.8600  -21.5600    0.0000 C   0  0  1  0  0  0
    4.4333  -21.5600    0.0000 O   0  0
    8.0733  -19.4600    0.0000 C   0  0  2  0  0  0
    3.3600  -19.6467    0.0000 O   0  0
    8.0733  -20.8600    0.0000 C   0  0  2  0  0  0
    6.8600  -22.9600    0.0000 O   0  0
    9.7067  -18.7600    0.0000 O   0  0
    9.2867  -21.5600    0.0000 O   0  0
   13.8133  -20.0200    0.0000 C   0  0
   23.6133  -20.0200    0.0000 C   0  0
   22.4000  -20.6733    0.0000 C   0  0
   21.1400  -20.0200    0.0000 C   0  0
   19.8800  -20.6733    0.0000 C   0  0
   18.6667  -20.0200    0.0000 C   0  0
   17.4533  -20.6733    0.0000 C   0  0
   16.2400  -20.0200    0.0000 C   0  0
   15.0267  -20.6733    0.0000 C   0  0
   25.0133  -20.0200    0.0000 C   0  0
   26.2267  -20.6733    0.0000 C   0  0
   27.4400  -20.0200    0.0000 C   0  0
   28.8400  -20.0200    0.0000 C   0  0
   30.0533  -20.6733    0.0000 C   0  0
   31.3133  -20.0200    0.0000 C   0  0
   32.7600  -20.0200    0.0000 C   0  0
   33.9733  -20.6733    0.0000 C   0  0
   35.1867  -20.0200    0.0000 C   0  0
   13.7928  -18.6202    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  2  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  1
 26 29  1  0
 26 30  1  1
 27 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  1
 31 35  1  1
 33 36  1  6
 31 33  1  0
  4 35  1  0
  1 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 37  1  0
 38 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 37 55  2  0
M  END
> <Source_Id>
C13871

> <Synonyms>
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
9752

> <Molecular_Formula>
C45H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.5282

$$$$

  SciTegic01210910582D

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    4.7762  -19.8684    0.0000 C   0  0
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    2.1013  -22.7354    0.0000 O   0  0
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    2.1013  -24.8856    0.0000 O   0  0
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    6.0175  -22.7354    0.0000 C   0  0  2  0  0  0
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   10.9834  -22.7354    0.0000 C   0  0  2  0  0  0
   12.2248  -22.0186    0.0000 C   0  0
   13.4663  -22.7354    0.0000 C   0  0
   14.7076  -22.0186    0.0000 C   0  0
   15.9490  -22.7354    0.0000 C   0  0  2  0  0  0
   17.1905  -22.0186    0.0000 C   0  0
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   19.6733  -22.0186    0.0000 C   0  0
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   22.1563  -22.0186    0.0000 C   0  0
   23.3977  -22.7354    0.0000 C   0  0
   24.6391  -22.0186    0.0000 C   0  0  1  0  0  0
   25.8805  -22.7354    0.0000 C   0  0
   27.1219  -22.0186    0.0000 C   0  0
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   32.0877  -22.0186    0.0000 C   0  0
   33.3290  -22.7354    0.0000 C   0  0
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   35.8120  -22.7354    0.0000 C   0  0
   37.0534  -22.0186    0.0000 C   0  0
   38.2949  -22.7354    0.0000 C   0  0
   39.5363  -22.0186    0.0000 C   0  0  1  0  0  0
   40.7777  -22.7354    0.0000 C   0  0
   42.0191  -22.0186    0.0000 C   0  0
   43.4333  -19.8684    0.0000 O   0  0
   43.4333  -22.0186    0.0000 O   0  0
   44.8668  -22.0186    0.0000 C   0  0
   44.8668  -19.8684    0.0000 C   0  0
   44.8668  -17.5270    0.0000 C   0  0
   43.4333  -17.5270    0.0000 O   0  0
    6.0175  -21.4950    0.0000 C   0  0
    6.0175  -23.9299    0.0000 C   0  0
   10.9834  -21.4950    0.0000 C   0  0
   10.9834  -23.9299    0.0000 C   0  0
   15.9490  -21.4950    0.0000 C   0  0
   15.9490  -23.9299    0.0000 C   0  0
   20.9148  -21.4950    0.0000 C   0  0
   20.9148  -23.9299    0.0000 C   0  0
   24.6391  -18.6739    0.0000 C   0  0
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   29.6048  -18.6739    0.0000 C   0  0
   29.6048  -21.1087    0.0000 C   0  0
   34.5706  -18.6740    0.0000 C   0  0
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   39.5363  -18.6740    0.0000 C   0  0
   39.5363  -21.1088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 21 22  1  0
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 24 25  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 32 71  1  0
 70 72  1  0
 72 73  1  0
 71 74  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
  3 77  1  6
 41 78  1  6
  7 79  1  6
 45 80  1  6
 11 81  1  6
 49 82  1  6
 15 83  1  6
 53 84  1  6
 18 85  1  6
 56 86  1  6
 22 87  1  6
 60 88  1  6
 26 89  1  6
 64 90  1  6
 30 91  1  6
 68 92  1  6
M  END
> <Source_Id>
C13872

> <Synonyms>
Caldarchaeol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Caldarchaeol

> <Canonical_Smiles>
C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1

> <MMDid>
9753

> <Molecular_Formula>
C86H172O6

> <H_Count>
172

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1301.31539

$$$$

  SciTegic01210910582D

114116  0  0  0  0            999 V2000
   17.5861  -20.6840    0.0000 C   0  0
   18.8278  -19.9671    0.0000 C   0  0
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   21.3113  -19.9671    0.0000 C   0  0
   22.5530  -20.6840    0.0000 C   0  0
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   53.5973  -19.9671    0.0000 C   0  0  1  0  0  0
   54.8390  -20.6840    0.0000 C   0  0
   56.0807  -19.9671    0.0000 C   0  0
   16.1522  -20.6840    0.0000 O   0  0
   14.7183  -20.6840    0.0000 C   0  0
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   16.1522  -22.8349    0.0000 O   0  0
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   17.5861  -22.8349    0.0000 C   0  0
   18.8278  -22.1179    0.0000 C   0  0
   20.0695  -22.8349    0.0000 C   0  0  2  0  0  0
   21.3113  -22.1179    0.0000 C   0  0
   22.5530  -22.8349    0.0000 C   0  0
   23.7948  -22.1179    0.0000 C   0  0
   25.0367  -22.8349    0.0000 C   0  0  2  0  0  0
   26.2784  -22.1179    0.0000 C   0  0
   27.5203  -22.8349    0.0000 C   0  0
   28.7619  -22.1179    0.0000 C   0  0
   30.0036  -22.8349    0.0000 C   0  0  2  0  0  0
   31.2455  -22.1179    0.0000 C   0  0
   32.4872  -22.8349    0.0000 C   0  0
   33.7289  -22.1179    0.0000 C   0  0
   34.9708  -22.8349    0.0000 C   0  0  2  0  0  0
   36.2126  -22.1179    0.0000 C   0  0
   37.4543  -22.8349    0.0000 C   0  0
   38.6961  -22.1179    0.0000 C   0  0  1  0  0  0
   39.9378  -22.8349    0.0000 C   0  0
   41.1795  -22.1179    0.0000 C   0  0
   42.4214  -22.8349    0.0000 C   0  0
   43.6631  -22.1179    0.0000 C   0  0  1  0  0  0
   44.9048  -22.8349    0.0000 C   0  0
   46.1467  -22.1179    0.0000 C   0  0
   47.3883  -22.8349    0.0000 C   0  0
   48.6302  -22.1179    0.0000 C   0  0  1  0  0  0
   49.8720  -22.8349    0.0000 C   0  0
   51.1137  -22.1179    0.0000 C   0  0
   52.3555  -22.8349    0.0000 C   0  0
   53.5973  -22.1179    0.0000 C   0  0  1  0  0  0
   54.8390  -22.8349    0.0000 C   0  0
   56.0807  -22.1179    0.0000 C   0  0
   57.4953  -19.9671    0.0000 O   0  0
   57.4953  -22.1179    0.0000 O   0  0
   58.9292  -22.1179    0.0000 C   0  0
   58.9292  -19.9671    0.0000 C   0  0
   58.9292  -17.6251    0.0000 C   0  0
   57.4953  -17.6251    0.0000 O   0  0
   20.0695  -21.5941    0.0000 C   0  0
   20.0695  -24.0297    0.0000 C   0  0
   25.0367  -21.5941    0.0000 C   0  0
   25.0367  -24.0297    0.0000 C   0  0
   30.0036  -21.5941    0.0000 C   0  0
   30.0036  -24.0297    0.0000 C   0  0
   34.9708  -21.5941    0.0000 C   0  0
   34.9708  -24.0297    0.0000 C   0  0
   38.6961  -18.7723    0.0000 C   0  0
   38.6961  -21.2077    0.0000 C   0  0
   43.6631  -18.7723    0.0000 C   0  0
   43.6631  -21.2077    0.0000 C   0  0
   48.6302  -18.7724    0.0000 C   0  0
   48.6302  -21.2078    0.0000 C   0  0
   53.5973  -18.7724    0.0000 C   0  0
   53.5973  -21.2078    0.0000 C   0  0
    9.7076  -25.6691    0.0000 C   0  0  2  0  0  0
    9.7076  -27.0693    0.0000 C   0  0  2  0  0  0
   10.9210  -24.9691    0.0000 O   0  0
    8.4942  -24.9691    0.0000 C   0  0
   10.9210  -27.7693    0.0000 C   0  0  1  0  0  0
    8.4942  -27.7693    0.0000 O   0  0
   12.1345  -25.6691    0.0000 C   0  0  2  0  0  0
    7.4207  -25.8558    0.0000 O   0  0
   12.1345  -27.0693    0.0000 C   0  0  2  0  0  0
   10.9210  -29.1695    0.0000 O   0  0
   13.3479  -24.9691    0.0000 O   0  0
   13.3479  -27.7693    0.0000 O   0  0
    3.7804  -26.5559    0.0000 C   0  0  2  0  0  0
    3.7804  -27.9560    0.0000 C   0  0  2  0  0  0
    4.9938  -25.8558    0.0000 O   0  0
    2.5669  -25.8558    0.0000 C   0  0
    4.9938  -28.6561    0.0000 C   0  0  1  0  0  0
    2.5669  -28.6561    0.0000 O   0  0
    6.2073  -26.5559    0.0000 C   0  0  2  0  0  0
    1.4935  -26.7426    0.0000 O   0  0
    6.2073  -27.9560    0.0000 C   0  0  2  0  0  0
    4.9938  -30.0562    0.0000 O   0  0
    7.4207  -28.6561    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 32 70  1  0
 69 71  1  0
 71 72  1  0
 70 73  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
  3 76  1  6
 40 77  1  6
  7 78  1  6
 44 79  1  6
 11 80  1  6
 48 81  1  6
 15 82  1  6
 52 83  1  6
 18 84  1  6
 55 85  1  6
 22 86  1  6
 59 87  1  6
 26 88  1  6
 63 89  1  6
 30 90  1  6
 67 91  1  6
 92 93  1  0
 92 94  1  0
 92 95  1  1
 93 96  1  0
 93 97  1  6
 94 98  1  0
 95 99  1  0
 96100  1  0
 96101  1  1
 98102  1  1
100103  1  6
 98100  1  0
104105  1  0
104106  1  0
104107  1  1
105108  1  0
105109  1  6
106110  1  0
107111  1  0
108112  1  0
108113  1  1
110 99  1  1
112114  1  6
110112  1  0
 37102  1  0
M  END
> <Source_Id>
C13874

> <Synonyms>
Gentiobiosyl-caldarchaeol
 Glcbeta1-6Glcbeta-caldarchaeol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gentiobiosyl-caldarchaeol

> <Canonical_Smiles>
C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C
)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1

> <MMDid>
9754

> <Molecular_Formula>
C98H192O16

> <H_Count>
192

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
98

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1625.42104

$$$$

  SciTegic01210910582D

 52 51  0  0  0  0            999 V2000
   11.4267  -18.9182    0.0000 C   0  0
   11.4267  -20.2959    0.0000 C   0  0
   12.6125  -18.2264    0.0000 O   0  0
   10.2349  -18.2321    0.0000 C   0  0
   12.6125  -20.9819    0.0000 O   0  0
   12.6068  -16.8485    0.0000 C   0  0
   10.2349  -16.8544    0.0000 O   0  0
   13.8797  -20.9819    0.0000 P   0  0
   13.7984  -16.1684    0.0000 C   0  0
   11.4208  -16.1684    0.0000 O   0  0
    9.0432  -16.1742    0.0000 C   0  0
   15.3622  -20.9760    0.0000 O   0  0
   13.8677  -19.6855    0.0000 O   0  0
   13.8677  -22.4352    0.0000 O   0  0
   15.0831  -16.7380    0.0000 C   0  0
    7.8572  -16.8661    0.0000 O   0  0
    9.0433  -15.0174    0.0000 C   0  0
   16.1062  -22.0516    0.0000 C   0  0
   16.1760  -16.1568    0.0000 C   0  0
   17.4898  -22.0866    0.0000 C   0  0
   17.3737  -16.8428    0.0000 C   0  0
   18.2515  -23.2318    0.0000 N   0  3
   18.5654  -16.1510    0.0000 C   0  0
   20.2919  -23.2144    0.0000 C   0  0
   17.6351  -24.4642    0.0000 C   0  0
   19.2397  -24.6851    0.0000 C   0  0
   19.7628  -16.8370    0.0000 C   0  0
   21.0069  -16.1102    0.0000 C   0  0
   22.2177  -16.7878    0.0000 C   0  0
   23.6026  -16.8035    0.0000 C   0  0
   24.8097  -16.1071    0.0000 C   0  0
   26.0157  -16.8039    0.0000 C   0  0
   27.2232  -16.1073    0.0000 C   0  0
   28.4297  -16.8044    0.0000 C   0  0
   29.6376  -16.1075    0.0000 C   0  0
   30.8439  -16.8045    0.0000 C   0  0
   32.0521  -16.1076    0.0000 C   0  0
   33.2582  -16.8045    0.0000 C   0  0
   10.2580  -14.3163    0.0000 C   0  0
   11.4757  -15.0193    0.0000 C   0  0
   12.6863  -14.3205    0.0000 C   0  0
   13.9002  -15.0214    0.0000 C   0  0
   15.1128  -14.3215    0.0000 C   0  0
   16.3258  -15.0219    0.0000 C   0  0
   17.5388  -14.3218    0.0000 C   0  0
   18.7517  -15.0220    0.0000 C   0  0
   19.9648  -14.3218    0.0000 C   0  0
   21.1774  -15.0220    0.0000 C   0  0
   22.3934  -14.3201    0.0000 C   0  0
   23.6103  -15.0228    0.0000 C   0  0
   24.8217  -14.3235    0.0000 C   0  0
   26.0357  -15.0245    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
C13875

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9755

> <Molecular_Formula>
C42H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
760.58618

$$$$

  SciTegic01210910582D

 51 50  0  0  0  0            999 V2000
   11.5733  -19.1800    0.0000 C   0  0
   11.5733  -20.5800    0.0000 C   0  0
   12.7867  -18.4800    0.0000 O   0  0
   10.4067  -18.4800    0.0000 C   0  0
   12.7867  -21.2800    0.0000 O   0  0
   12.7867  -17.0800    0.0000 C   0  0
   10.4067  -17.0800    0.0000 O   0  0
   14.0933  -21.2800    0.0000 P   0  0
   14.0000  -16.4267    0.0000 C   0  0
   11.5733  -16.4267    0.0000 O   0  0
    9.1933  -16.4267    0.0000 C   0  0
   15.5867  -21.2800    0.0000 C   0  0
   14.0933  -19.9733    0.0000 O   0  0
   14.0933  -22.7733    0.0000 O   0  0
   15.3067  -16.9867    0.0000 C   0  0
    7.9800  -17.1267    0.0000 O   0  0
    9.1933  -15.2600    0.0000 C   0  0
   16.3333  -22.3533    0.0000 C   0  0
   16.4267  -16.3800    0.0000 C   0  0
   17.6400  -17.0800    0.0000 C   0  0
   18.8533  -16.3800    0.0000 C   0  0
   20.0667  -17.0800    0.0000 C   0  0
   21.3267  -16.3333    0.0000 C   0  0
   22.5400  -17.0333    0.0000 C   0  0
   23.9400  -17.0333    0.0000 C   0  0
   25.1533  -16.3333    0.0000 C   0  0
   26.4133  -17.0333    0.0000 C   0  0
   27.6267  -16.3333    0.0000 C   0  0
   28.8400  -17.0333    0.0000 C   0  0
   30.0533  -16.3333    0.0000 C   0  0
   31.3133  -17.0333    0.0000 C   0  0
   32.5267  -16.3333    0.0000 C   0  0
   33.7400  -17.0333    0.0000 C   0  0
   10.4067  -14.5133    0.0000 C   0  0
   11.6667  -15.2600    0.0000 C   0  0
   12.8800  -14.5133    0.0000 C   0  0
   14.0933  -15.2600    0.0000 C   0  0
   15.3533  -14.5133    0.0000 C   0  0
   16.5667  -15.2600    0.0000 C   0  0
   17.7800  -14.5133    0.0000 C   0  0
   19.0400  -15.2600    0.0000 C   0  0
   20.2533  -14.5133    0.0000 C   0  0
   21.4667  -15.2600    0.0000 C   0  0
   22.7267  -14.5133    0.0000 C   0  0
   23.9400  -15.2600    0.0000 C   0  0
   25.2000  -14.5133    0.0000 C   0  0
   26.4133  -15.2600    0.0000 C   0  0
   17.5933  -22.3533    0.0000 N   0  3
   18.2467  -23.4267    0.0000 C   0  0
   19.2267  -22.3533    0.0000 C   0  0
   18.6667  -21.0933    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 17 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 18 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
M  CHG  1  48   1
M  END
> <Source_Id>
C13876

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9756

> <Molecular_Formula>
C42H83NO7P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
744.591265

$$$$

  SciTegic01210910582D

 49 48  0  0  0  0            999 V2000
   18.9467  -19.3667    0.0000 C   0  0
   18.9467  -20.7667    0.0000 C   0  0
   17.7333  -18.6667    0.0000 C   0  0
   20.1600  -18.6667    0.0000 O   0  0
   20.1600  -21.4667    0.0000 O   0  0
   17.7333  -17.2667    0.0000 O   0  0
   20.1600  -17.2667    0.0000 C   0  0
   21.5600  -21.4667    0.0000 P   0  0
   16.5200  -16.5667    0.0000 C   0  0
   18.9467  -16.5667    0.0000 O   0  0
   21.3733  -16.5667    0.0000 C   0  0
   22.9600  -21.4667    0.0000 O   0  0
   21.5600  -20.0667    0.0000 O   0  0
   21.5600  -22.8667    0.0000 O   0  0
   15.3067  -17.2667    0.0000 O   0  0
   16.5200  -15.1667    0.0000 C   0  0
   23.6600  -22.6800    0.0000 C   0  0
   25.0600  -22.6800    0.0000 C   0  0
   25.7600  -23.8933    0.0000 N   0  0
   22.5867  -17.2667    0.0000 C   0  0
   23.8000  -16.5667    0.0000 C   0  0
   25.0133  -17.2667    0.0000 C   0  0
   26.2267  -16.5667    0.0000 C   0  0
   27.4400  -17.2667    0.0000 C   0  0
   28.6533  -16.5667    0.0000 C   0  0
   29.8667  -17.2667    0.0000 C   0  0
   31.2667  -17.2667    0.0000 C   0  0
   32.4800  -16.5667    0.0000 C   0  0
   33.6933  -17.2667    0.0000 C   0  0
   34.9067  -16.5667    0.0000 C   0  0
   36.1200  -17.2667    0.0000 C   0  0
   37.3333  -16.5667    0.0000 C   0  0
   38.5467  -17.2667    0.0000 C   0  0
   39.7600  -16.5667    0.0000 C   0  0
   40.9733  -17.2667    0.0000 C   0  0
   17.7333  -14.4667    0.0000 C   0  0
   18.9467  -15.1667    0.0000 C   0  0
   20.1600  -14.4667    0.0000 C   0  0
   21.3733  -15.1667    0.0000 C   0  0
   22.5867  -14.4667    0.0000 C   0  0
   23.8000  -15.1667    0.0000 C   0  0
   25.0133  -14.4667    0.0000 C   0  0
   26.2267  -15.1667    0.0000 C   0  0
   27.4400  -14.4667    0.0000 C   0  0
   28.6533  -15.1667    0.0000 C   0  0
   29.8667  -14.4667    0.0000 C   0  0
   31.0800  -15.1667    0.0000 C   0  0
   32.2933  -14.4667    0.0000 C   0  0
   33.5055  -15.1671    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source_Id>
C13877
LMGP02010018

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
LMGP02010018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9757

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910582D

 48 47  0  0  0  0            999 V2000
   12.0320  -19.5452    0.0000 C   0  0
   12.0320  -20.9446    0.0000 C   0  0
   10.8191  -18.8455    0.0000 C   0  0
   13.2448  -18.8455    0.0000 O   0  0
   13.2448  -21.6443    0.0000 O   0  0
   10.8191  -17.4461    0.0000 O   0  0
   13.2448  -17.4461    0.0000 C   0  0
   14.6442  -21.6443    0.0000 P   0  0
    9.6063  -16.7464    0.0000 C   0  0
   12.0320  -16.7464    0.0000 O   0  0
   14.4576  -16.7464    0.0000 C   0  0
   16.0436  -21.6443    0.0000 C   0  0
   14.6442  -20.2449    0.0000 O   0  0
   14.6442  -23.0437    0.0000 O   0  0
    8.3935  -17.4461    0.0000 O   0  0
    9.6063  -15.3470    0.0000 C   0  0
   16.7433  -22.8571    0.0000 C   0  0
   18.1427  -22.8571    0.0000 N   0  0
   15.6705  -17.4461    0.0000 C   0  0
   16.8833  -16.7464    0.0000 C   0  0
   18.0960  -17.4461    0.0000 C   0  0
   19.3089  -16.7464    0.0000 C   0  0
   20.5217  -17.4461    0.0000 C   0  0
   21.7345  -16.7464    0.0000 C   0  0
   22.9474  -17.4461    0.0000 C   0  0
   24.3468  -17.4461    0.0000 C   0  0
   25.5596  -16.7464    0.0000 C   0  0
   26.7724  -17.4461    0.0000 C   0  0
   27.9853  -16.7464    0.0000 C   0  0
   29.1981  -17.4461    0.0000 C   0  0
   30.4108  -16.7464    0.0000 C   0  0
   31.6237  -17.4461    0.0000 C   0  0
   32.8365  -16.7464    0.0000 C   0  0
   34.0493  -17.4461    0.0000 C   0  0
   10.8191  -14.6473    0.0000 C   0  0
   12.0320  -15.3470    0.0000 C   0  0
   13.2448  -14.6473    0.0000 C   0  0
   14.4576  -15.3470    0.0000 C   0  0
   15.6705  -14.6473    0.0000 C   0  0
   16.8833  -15.3470    0.0000 C   0  0
   18.0960  -14.6473    0.0000 C   0  0
   19.3089  -15.3470    0.0000 C   0  0
   20.5217  -14.6473    0.0000 C   0  0
   21.7345  -15.3470    0.0000 C   0  0
   22.9474  -14.6473    0.0000 C   0  0
   24.1602  -15.3470    0.0000 C   0  0
   25.3730  -14.6473    0.0000 C   0  0
   26.5847  -15.3474    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 12 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source_Id>
C13878

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)CCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9758

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910582D

 52 51  0  0  0  0            999 V2000
   12.0305  -19.5427    0.0000 C   0  0
   12.0305  -20.9419    0.0000 C   0  0
   10.8177  -18.8431    0.0000 C   0  0
   13.2431  -18.8431    0.0000 O   0  0
   13.2431  -21.6415    0.0000 O   0  0
   10.8177  -17.4438    0.0000 O   0  0
   13.2431  -17.4438    0.0000 C   0  0
   14.6423  -21.6415    0.0000 P   0  0
    9.6051  -16.7442    0.0000 C   0  0
   12.0305  -16.7442    0.0000 O   0  0
   14.4557  -16.7442    0.0000 C   0  0
   16.0416  -21.6415    0.0000 O   0  0
   14.6423  -20.2423    0.0000 O   0  0
   14.6423  -23.0407    0.0000 O   0  0
    8.3925  -17.4438    0.0000 O   0  0
    9.6051  -15.3450    0.0000 C   0  0
   15.6685  -17.4438    0.0000 C   0  0
   16.8811  -16.7442    0.0000 C   0  0
   18.0937  -17.4438    0.0000 C   0  0
   19.3064  -16.7442    0.0000 C   0  0
   20.5191  -17.4438    0.0000 C   0  0
   21.7317  -16.7442    0.0000 C   0  0
   22.9444  -17.4438    0.0000 C   0  0
   24.3437  -17.4438    0.0000 C   0  0
   25.5563  -16.7442    0.0000 C   0  0
   26.7689  -17.4438    0.0000 C   0  0
   27.9817  -16.7442    0.0000 C   0  0
   29.1943  -17.4438    0.0000 C   0  0
   30.4069  -16.7442    0.0000 C   0  0
   31.6197  -17.4438    0.0000 C   0  0
   32.8323  -16.7442    0.0000 C   0  0
   34.0449  -17.4438    0.0000 C   0  0
   10.8177  -14.6454    0.0000 C   0  0
   12.0305  -15.3450    0.0000 C   0  0
   13.2431  -14.6454    0.0000 C   0  0
   14.4557  -15.3450    0.0000 C   0  0
   15.6685  -14.6454    0.0000 C   0  0
   16.8811  -15.3450    0.0000 C   0  0
   18.0937  -14.6454    0.0000 C   0  0
   19.3064  -15.3450    0.0000 C   0  0
   20.5191  -14.6454    0.0000 C   0  0
   21.7317  -15.3450    0.0000 C   0  0
   22.9444  -14.6454    0.0000 C   0  0
   24.1571  -15.3450    0.0000 C   0  0
   25.3697  -14.6454    0.0000 C   0  0
   26.5812  -15.3454    0.0000 C   0  0
   17.2645  -20.9507    0.0000 C   0  0
   18.4719  -21.6630    0.0000 C   0  0  1  0  0  0
   19.7009  -20.9689    0.0000 C   0  0
   20.8931  -21.6721    0.0000 O   0  0
   19.7143  -19.5526    0.0000 O   0  0
   18.4791  -23.0522    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 12 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 48 52  1  1
M  END
> <Source_Id>
C13880
LMGP03010010

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
LMGP03010010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9759

> <Molecular_Formula>
C40H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.520686

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   10.9667   -7.4200    0.0000 Ba  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C13881
BA+2

> <Synonyms>
Ba2+
 Barium
Ba2+

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Ba2+

> <Canonical_Smiles>
[Ba+2]

> <MMDid>
9760

> <Molecular_Formula>
Ba

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
137.906339

$$$$

  SciTegic01210910582D

 51 50  0  0  0  0            999 V2000
   12.0291  -20.0537    0.0000 C   0  0
   12.0291  -21.4527    0.0000 C   0  0
   10.8164  -19.3542    0.0000 C   0  0
   13.2416  -19.3542    0.0000 O   0  0
   13.2416  -22.1522    0.0000 O   0  0
   10.8164  -17.9550    0.0000 O   0  0
   13.2416  -17.9550    0.0000 C   0  0
   14.6406  -22.1522    0.0000 P   0  0
    9.6040  -17.2555    0.0000 C   0  0
   12.0291  -17.2555    0.0000 O   0  0
   14.4540  -17.2555    0.0000 C   0  0
   16.0397  -22.1522    0.0000 O   0  0
   14.6406  -20.7532    0.0000 O   0  0
   14.6406  -23.5513    0.0000 O   0  0
    8.3915  -17.9550    0.0000 O   0  0
    9.6040  -15.8565    0.0000 C   0  0
   15.6667  -17.9550    0.0000 C   0  0
   16.8791  -17.2555    0.0000 C   0  0
   18.0916  -17.9550    0.0000 C   0  0
   19.3041  -17.2555    0.0000 C   0  0
   20.5167  -17.9550    0.0000 C   0  0
   21.7292  -17.2555    0.0000 C   0  0
   22.9417  -17.9550    0.0000 C   0  0
   24.3409  -17.9550    0.0000 C   0  0
   25.5533  -17.2555    0.0000 C   0  0
   26.7658  -17.9550    0.0000 C   0  0
   27.9784  -17.2555    0.0000 C   0  0
   29.1909  -17.9550    0.0000 C   0  0
   30.4033  -17.2555    0.0000 C   0  0
   31.6160  -17.9550    0.0000 C   0  0
   32.8285  -17.2555    0.0000 C   0  0
   34.0409  -17.9550    0.0000 C   0  0
   10.8164  -15.1570    0.0000 C   0  0
   12.0291  -15.8565    0.0000 C   0  0
   13.2416  -15.1570    0.0000 C   0  0
   14.4540  -15.8565    0.0000 C   0  0
   15.6667  -15.1570    0.0000 C   0  0
   16.8791  -15.8565    0.0000 C   0  0
   18.0916  -15.1570    0.0000 C   0  0
   19.3041  -15.8565    0.0000 C   0  0
   20.5167  -15.1570    0.0000 C   0  0
   21.7292  -15.8565    0.0000 C   0  0
   22.9417  -15.1570    0.0000 C   0  0
   24.1543  -15.8565    0.0000 C   0  0
   25.3667  -15.1570    0.0000 C   0  0
   26.5781  -15.8569    0.0000 C   0  0
   17.2625  -22.8611    0.0000 C   0  0
   18.4758  -22.1634    0.0000 C   0  0
   19.6855  -22.8647    0.0000 C   0  0
   20.9027  -22.1649    0.0000 O   0  0
   18.4783  -20.7667    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 12 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
M  END
> <Source_Id>
C13883

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9761

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   10.4067   -9.7533    0.0000 Sr  0  2
M  CHG  1   1   2
M  END
> <Source_Id>
C13884

> <Synonyms>
Strontium
 Sr2+

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Strontium

> <Canonical_Smiles>
[Sr+2]

> <MMDid>
9762

> <Molecular_Formula>
Sr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
1

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
87.9067123

$$$$

  SciTegic01210910582D

 55 54  0  0  0  0            999 V2000
   12.0759  -20.0539    0.0000 C   0  0
   12.0759  -21.4529    0.0000 C   0  0
   10.8632  -19.3544    0.0000 C   0  0
   13.2884  -19.3544    0.0000 O   0  0
   13.2884  -22.1524    0.0000 O   0  0
   10.8632  -17.9552    0.0000 O   0  0
   13.2884  -17.9552    0.0000 C   0  0
   14.6874  -22.1524    0.0000 P   0  0
    9.6508  -17.2557    0.0000 C   0  0
   12.0759  -17.2557    0.0000 O   0  0
   14.5008  -17.2557    0.0000 C   0  0
   16.0865  -22.1524    0.0000 O   0  0
   14.6874  -20.7534    0.0000 O   0  0
   14.6874  -23.5515    0.0000 O   0  0
    8.4382  -17.9552    0.0000 O   0  0
    9.6508  -15.8567    0.0000 C   0  0
   15.7135  -17.9552    0.0000 C   0  0
   16.9259  -17.2557    0.0000 C   0  0
   18.1384  -17.9552    0.0000 C   0  0
   19.3510  -17.2557    0.0000 C   0  0
   20.5636  -17.9552    0.0000 C   0  0
   21.7761  -17.2557    0.0000 C   0  0
   22.9886  -17.9552    0.0000 C   0  0
   24.3878  -17.9552    0.0000 C   0  0
   25.6002  -17.2557    0.0000 C   0  0
   26.8127  -17.9552    0.0000 C   0  0
   28.0253  -17.2557    0.0000 C   0  0
   29.2379  -17.9552    0.0000 C   0  0
   30.4503  -17.2557    0.0000 C   0  0
   31.6630  -17.9552    0.0000 C   0  0
   32.8755  -17.2557    0.0000 C   0  0
   34.0879  -17.9552    0.0000 C   0  0
   10.8632  -15.1572    0.0000 C   0  0
   12.0759  -15.8567    0.0000 C   0  0
   13.2884  -15.1572    0.0000 C   0  0
   14.5008  -15.8567    0.0000 C   0  0
   15.7135  -15.1572    0.0000 C   0  0
   16.9259  -15.8567    0.0000 C   0  0
   18.1384  -15.1572    0.0000 C   0  0
   19.3510  -15.8567    0.0000 C   0  0
   20.5636  -15.1572    0.0000 C   0  0
   21.7761  -15.8567    0.0000 C   0  0
   22.9886  -15.1572    0.0000 C   0  0
   24.2012  -15.8567    0.0000 C   0  0
   25.4136  -15.1572    0.0000 C   0  0
   26.6250  -15.8571    0.0000 C   0  0
   17.3093  -22.8613    0.0000 C   0  0
   18.5227  -22.1636    0.0000 C   0  0
   19.7324  -22.8649    0.0000 C   0  0
   20.9496  -22.1651    0.0000 O   0  0
   18.5252  -20.7669    0.0000 O   0  0
   22.3524  -22.1658    0.0000 P   0  0
   23.7533  -22.1667    0.0000 O   0  0
   22.3533  -20.7667    0.0000 O   0  0
   22.3533  -23.5667    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 12 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
M  END
> <Source_Id>
C13885

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9763

> <Molecular_Formula>
C40H78O13P2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.491769

$$$$

  SciTegic01210910582D

 57 57  0  0  0  0            999 V2000
   17.4986  -21.6261    0.0000 C   0  0  1  0  0  0
   18.1940  -20.3988    0.0000 C   0  0  1  0  0  0
   18.2174  -22.8418    0.0000 C   0  0  1  0  0  0
   16.0958  -21.6436    0.0000 O   0  0
   19.6084  -20.3812    0.0000 C   0  0  2  0  0  0
   17.4809  -19.1947    0.0000 O   0  0
   19.6143  -22.8301    0.0000 C   0  0  1  0  0  0
   17.5277  -24.0634    0.0000 O   0  0
   14.6989  -21.6378    0.0000 P   0  0
   20.3098  -21.6028    0.0000 C   0  0  1  0  0  0
   20.3041  -19.1713    0.0000 O   0  0
   20.3215  -24.0343    0.0000 O   0  0
   13.3078  -21.6436    0.0000 O   0  0
   14.6930  -20.2350    0.0000 O   0  0
   14.6930  -23.0347    0.0000 O   0  0
   21.7126  -21.5970    0.0000 O   0  0
   12.0920  -20.9422    0.0000 C   0  0
   12.0920  -19.5454    0.0000 C   0  0
   10.8821  -18.8440    0.0000 C   0  0
   13.2961  -18.8440    0.0000 O   0  0
   10.8821  -17.4472    0.0000 O   0  0
   13.3018  -17.4412    0.0000 C   0  0
    9.6664  -16.7515    0.0000 C   0  0
   12.0802  -16.7809    0.0000 O   0  0
   14.4999  -16.7224    0.0000 C   0  0
    8.4622  -17.4706    0.0000 O   0  0
    9.6664  -15.3547    0.0000 C   0  0
   15.6908  -17.4159    0.0000 C   0  0
   16.9039  -16.7155    0.0000 C   0  0
   18.1170  -17.4159    0.0000 C   0  0
   19.3301  -16.7155    0.0000 C   0  0
   20.5432  -17.4159    0.0000 C   0  0
   21.7563  -16.7155    0.0000 C   0  0
   22.9694  -17.4159    0.0000 C   0  0
   24.3619  -17.4078    0.0000 C   0  0
   25.5753  -16.7077    0.0000 C   0  0
   26.7876  -17.4082    0.0000 C   0  0
   28.0014  -16.7079    0.0000 C   0  0
   29.2142  -17.4086    0.0000 C   0  0
   30.4283  -16.7082    0.0000 C   0  0
   31.6408  -17.4088    0.0000 C   0  0
   32.8551  -16.7082    0.0000 C   0  0
   34.0676  -17.4088    0.0000 C   0  0
   10.8735  -14.6542    0.0000 C   0  0
   12.0860  -15.3543    0.0000 C   0  0
   13.2985  -14.6542    0.0000 C   0  0
   14.5111  -15.3543    0.0000 C   0  0
   15.7236  -14.6542    0.0000 C   0  0
   16.9361  -15.3543    0.0000 C   0  0
   18.1486  -14.6542    0.0000 C   0  0
   19.3610  -15.3543    0.0000 C   0  0
   20.5735  -14.6542    0.0000 C   0  0
   21.7861  -15.3543    0.0000 C   0  0
   22.9986  -14.6542    0.0000 C   0  0
   24.2111  -15.3543    0.0000 C   0  0
   25.4236  -14.6542    0.0000 C   0  0
   26.6361  -15.3543    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  6
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
  7 10  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 27 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source_Id>
C13888

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9764

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910582D

 46 45  0  0  0  0            999 V2000
   12.0788  -20.0588    0.0000 C   0  0
   12.0788  -21.4581    0.0000 C   0  0
   10.8658  -19.3591    0.0000 C   0  0
   13.2916  -19.3591    0.0000 O   0  0
   13.2916  -22.1578    0.0000 O   0  0
   10.8658  -17.9595    0.0000 O   0  0
   13.2916  -17.9595    0.0000 C   0  0
   14.6910  -22.1578    0.0000 P   0  0
    9.6531  -17.2599    0.0000 C   0  0
   12.0788  -17.2599    0.0000 O   0  0
   14.5043  -17.2599    0.0000 C   0  0
   16.0904  -22.1578    0.0000 O   0  0
   14.6910  -20.7584    0.0000 O   0  0
   14.6910  -23.5572    0.0000 O   0  0
    8.4402  -17.9595    0.0000 O   0  0
    9.6531  -15.8605    0.0000 C   0  0
   15.7173  -17.9595    0.0000 C   0  0
   16.9300  -17.2599    0.0000 C   0  0
   18.1428  -17.9595    0.0000 C   0  0
   19.3557  -17.2599    0.0000 C   0  0
   20.5686  -17.9595    0.0000 C   0  0
   21.7814  -17.2599    0.0000 C   0  0
   22.9942  -17.9595    0.0000 C   0  0
   24.3937  -17.9595    0.0000 C   0  0
   25.6064  -17.2599    0.0000 C   0  0
   26.8192  -17.9595    0.0000 C   0  0
   28.0321  -17.2599    0.0000 C   0  0
   29.2450  -17.9595    0.0000 C   0  0
   30.4577  -17.2599    0.0000 C   0  0
   31.6707  -17.9595    0.0000 C   0  0
   32.8835  -17.2599    0.0000 C   0  0
   34.0962  -17.9595    0.0000 C   0  0
   10.8658  -15.1609    0.0000 C   0  0
   12.0788  -15.8605    0.0000 C   0  0
   13.2916  -15.1609    0.0000 C   0  0
   14.5043  -15.8605    0.0000 C   0  0
   15.7173  -15.1609    0.0000 C   0  0
   16.9300  -15.8605    0.0000 C   0  0
   18.1428  -15.1609    0.0000 C   0  0
   19.3557  -15.8605    0.0000 C   0  0
   20.5686  -15.1609    0.0000 C   0  0
   21.7814  -15.8605    0.0000 C   0  0
   22.9942  -15.1609    0.0000 C   0  0
   24.2071  -15.8605    0.0000 C   0  0
   25.4198  -15.1609    0.0000 C   0  0
   26.6314  -15.8609    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source_Id>
C13889
LMGP10010008

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate
 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate
LMGP10010008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9765

> <Molecular_Formula>
C37H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.488657

$$$$

  SciTegic01210910582D

 50 49  0  0  0  0            999 V2000
   12.0323  -20.0591    0.0000 C   0  0
   12.0323  -21.4584    0.0000 C   0  0
   10.8193  -19.3594    0.0000 C   0  0
   13.2451  -19.3594    0.0000 O   0  0
   13.2451  -22.1581    0.0000 O   0  0
   10.8193  -17.9597    0.0000 O   0  0
   13.2451  -17.9597    0.0000 C   0  0
   14.6445  -22.1581    0.0000 P   0  0
    9.6066  -17.2601    0.0000 C   0  0
   12.0323  -17.2601    0.0000 O   0  0
   14.4578  -17.2601    0.0000 C   0  0
   16.0439  -22.1581    0.0000 O   0  0
   14.6445  -20.7587    0.0000 O   0  0
   14.6445  -23.5575    0.0000 O   0  0
    8.3936  -17.9597    0.0000 O   0  0
    9.6066  -15.8607    0.0000 C   0  0
   15.6708  -17.9597    0.0000 C   0  0
   16.8836  -17.2601    0.0000 C   0  0
   18.0964  -17.9597    0.0000 C   0  0
   19.3093  -17.2601    0.0000 C   0  0
   20.5222  -17.9597    0.0000 C   0  0
   21.7350  -17.2601    0.0000 C   0  0
   22.9478  -17.9597    0.0000 C   0  0
   24.3474  -17.9597    0.0000 C   0  0
   25.5601  -17.2601    0.0000 C   0  0
   26.7729  -17.9597    0.0000 C   0  0
   27.9858  -17.2601    0.0000 C   0  0
   29.1987  -17.9597    0.0000 C   0  0
   30.4114  -17.2601    0.0000 C   0  0
   31.6245  -17.9597    0.0000 C   0  0
   32.8373  -17.2601    0.0000 C   0  0
   34.0500  -17.9597    0.0000 C   0  0
   10.8193  -15.1611    0.0000 C   0  0
   12.0323  -15.8607    0.0000 C   0  0
   13.2451  -15.1611    0.0000 C   0  0
   14.4578  -15.8607    0.0000 C   0  0
   15.6708  -15.1611    0.0000 C   0  0
   16.8836  -15.8607    0.0000 C   0  0
   18.0964  -15.1611    0.0000 C   0  0
   19.3093  -15.8607    0.0000 C   0  0
   20.5222  -15.1611    0.0000 C   0  0
   21.7350  -15.8607    0.0000 C   0  0
   22.9478  -15.1611    0.0000 C   0  0
   24.1608  -15.8607    0.0000 C   0  0
   25.3735  -15.1611    0.0000 C   0  0
   26.5851  -15.8611    0.0000 C   0  0
   17.4533  -22.1667    0.0000 P   0  0
   18.8533  -22.1667    0.0000 O   0  0
   17.4533  -20.7667    0.0000 O   0  0
   17.4533  -23.5667    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 12 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
M  END
> <Source_Id>
C13890

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate
 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate
 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9766

> <Molecular_Formula>
C37H72O11P2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.454989

$$$$

  SciTegic01210910582D

 56 57  0  0  0  0            999 V2000
   34.0170  -21.4046    0.0000 C   0  0  2  0  0  0
   34.9069  -19.1097    0.0000 N   0  0
   32.8930  -20.5615    0.0000 O   0  0
   33.5955  -22.6691    0.0000 C   0  0  1  0  0  0
   33.6892  -18.4072    0.0000 C   0  0
   36.0777  -18.4072    0.0000 C   0  0
   31.8159  -21.3578    0.0000 C   0  0  1  0  0  0
   32.2374  -22.6691    0.0000 C   0  0  1  0  0  0
   34.3917  -23.7931    0.0000 O   0  0
   33.6892  -17.0022    0.0000 N   0  0
   32.4715  -19.0629    0.0000 O   0  0
   36.0777  -17.0022    0.0000 C   0  0
   30.5045  -20.9831    0.0000 C   0  0
   31.4880  -23.7931    0.0000 O   0  0
   34.9069  -16.3464    0.0000 C   0  0
   29.1463  -20.9831    0.0000 O   0  0
   34.9069  -14.9883    0.0000 N   0  0
   27.7880  -20.9831    0.0000 P   0  0
   26.3830  -20.9831    0.0000 O   0  0
   27.7880  -22.3413    0.0000 O   0  0
   27.7880  -19.5780    0.0000 O   0  0
   25.0248  -20.9831    0.0000 P   0  0
   23.6666  -20.9831    0.0000 O   0  0
   25.0248  -22.3413    0.0000 O   0  0
   25.0248  -19.5780    0.0000 O   0  0
   22.1211  -21.7324    0.0000 C   0  0
   20.9971  -21.2173    0.0000 C   0  0
   20.9971  -19.8123    0.0000 C   0  0
   19.8262  -21.6388    0.0000 O   0  0
   20.0135  -19.0629    0.0000 O   0  0
   18.6085  -22.3413    0.0000 C   0  0
   17.3907  -21.6856    0.0000 C   0  0
    7.6023  -21.6856    0.0000 C   0  0
    8.8669  -22.3881    0.0000 C   0  0
   10.0845  -21.6856    0.0000 C   0  0
   11.3023  -22.3881    0.0000 C   0  0
   12.5200  -21.6856    0.0000 C   0  0
   13.7376  -22.3881    0.0000 C   0  0
   14.9554  -21.6856    0.0000 C   0  0
   16.1731  -22.3881    0.0000 C   0  0
    6.3847  -22.3881    0.0000 C   0  0
   18.6085  -23.6526    0.0000 O   0  0
    6.6188  -19.7654    0.0000 C   0  0
    7.8365  -19.0629    0.0000 C   0  0
    9.0542  -19.7654    0.0000 C   0  0
   10.2719  -19.0629    0.0000 C   0  0
   11.4896  -19.7654    0.0000 C   0  0
   12.7073  -19.0629    0.0000 C   0  0
   13.9250  -19.7654    0.0000 C   0  0
   15.1427  -19.0629    0.0000 C   0  0
   16.3604  -19.7654    0.0000 C   0  0
   17.5781  -19.0629    0.0000 C   0  0
   18.7958  -19.7654    0.0000 C   0  0
   18.7958  -20.8894    0.0000 O   0  0
    5.4217  -19.0739    0.0000 C   0  0
    5.1841  -21.6945    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  7  8  1  0
 12 15  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 32  1  0
 33 41  1  0
 31 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 30  1  0
 53 54  2  0
 43 55  1  0
 41 56  1  0
M  END
> <Source_Id>
C13891

> <Synonyms>
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCC

> <MMDid>
9767

> <Molecular_Formula>
C36H65N3O15P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.389096

$$$$

  SciTegic01210910582D

 66 67  0  0  0  0            999 V2000
   38.3845  -21.4333    0.0000 C   0  0  2  0  0  0
   39.2717  -19.1452    0.0000 N   0  0
   37.2638  -20.5928    0.0000 O   0  0
   37.9643  -22.6941    0.0000 C   0  0  1  0  0  0
   38.0576  -18.4448    0.0000 C   0  0
   40.4391  -18.4448    0.0000 C   0  0
   36.1431  -21.3866    0.0000 C   0  0  1  0  0  0
   36.6100  -22.6941    0.0000 C   0  0  1  0  0  0
   38.7580  -23.8148    0.0000 O   0  0
   38.0576  -17.0439    0.0000 N   0  0
   36.8436  -19.0986    0.0000 O   0  0
   40.4391  -17.0439    0.0000 C   0  0
   34.8356  -21.0131    0.0000 C   0  0
   35.8162  -23.8148    0.0000 O   0  0
   39.2717  -16.3902    0.0000 C   0  0
   33.4815  -21.0131    0.0000 O   0  0
   39.2717  -14.9893    0.0000 N   0  0
   32.1272  -21.0131    0.0000 P   0  0
   30.7264  -21.0131    0.0000 O   0  0
   32.1272  -22.3672    0.0000 O   0  0
   32.1272  -19.6122    0.0000 O   0  0
   29.3722  -21.0131    0.0000 P   0  0
   28.0181  -21.0131    0.0000 O   0  0
   29.3722  -22.3672    0.0000 O   0  0
   29.3722  -19.6122    0.0000 O   0  0
   26.4771  -21.7602    0.0000 C   0  0
   25.3097  -21.2465    0.0000 C   0  0
   25.3097  -19.8456    0.0000 C   0  0
   24.1423  -21.6668    0.0000 O   0  0
   24.3291  -19.0986    0.0000 O   0  0
   22.9282  -22.3672    0.0000 C   0  0
   21.7142  -21.7135    0.0000 C   0  0
   13.1689  -22.4139    0.0000 C   0  0
   14.3829  -21.7135    0.0000 C   0  0
   15.5970  -22.4139    0.0000 C   0  0
   16.8577  -21.7135    0.0000 C   0  0
   18.0719  -22.4139    0.0000 C   0  0
   19.2859  -21.7135    0.0000 C   0  0
   20.5000  -22.4139    0.0000 C   0  0
   22.9282  -23.6747    0.0000 O   0  0
   10.9275  -19.7990    0.0000 C   0  0
   12.1415  -19.0986    0.0000 C   0  0
   13.3556  -19.7990    0.0000 C   0  0
   14.5697  -19.0986    0.0000 C   0  0
   15.7838  -19.7990    0.0000 C   0  0
   17.0446  -19.0986    0.0000 C   0  0
   18.2586  -19.7990    0.0000 C   0  0
   19.4728  -19.0986    0.0000 C   0  0
   20.6868  -19.7990    0.0000 C   0  0
   21.9009  -19.0986    0.0000 C   0  0
   23.1150  -19.7990    0.0000 C   0  0
   23.1150  -20.9197    0.0000 O   0  0
    9.7133  -19.0986    0.0000 C   0  0
   11.7680  -22.4139    0.0000 C   0  0
    2.0552  -22.4139    0.0000 C   0  0
    3.2693  -21.7135    0.0000 C   0  0
    4.4835  -22.4139    0.0000 C   0  0
    5.6975  -21.7135    0.0000 C   0  0
    6.9116  -22.4139    0.0000 C   0  0
    8.1257  -21.7135    0.0000 C   0  0
    9.3398  -22.4139    0.0000 C   0  0
   10.5538  -21.7135    0.0000 C   0  0
    8.5004  -19.7994    0.0000 C   0  0
    7.2860  -19.0988    0.0000 C   0  0
    6.0724  -19.7998    0.0000 C   0  0
    4.8576  -19.0990    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  7  8  1  0
 12 15  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 31 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 30  1  0
 51 52  2  0
 41 53  1  0
 33 54  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 54  1  0
 53 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source_Id>
C13892

> <Synonyms>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9768

> <Molecular_Formula>
C46H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.529946

$$$$

  SciTegic01210910582D

 51 50  0  0  0  0            999 V2000
   12.1220  -18.7710    0.0000 C   0  0
   12.1220  -20.1482    0.0000 C   0  0
   13.3074  -18.0795    0.0000 O   0  0
   10.9307  -18.0852    0.0000 C   0  0
   13.3074  -20.8339    0.0000 O   0  0
   13.3017  -16.7021    0.0000 C   0  0
   10.9307  -16.7080    0.0000 O   0  0
   14.5741  -20.8339    0.0000 P   0  0
   14.4928  -16.0223    0.0000 C   0  0
   12.1161  -16.0223    0.0000 O   0  0
    9.7395  -16.0280    0.0000 C   0  0
   16.0560  -20.8280    0.0000 O   0  0
   14.5621  -19.5380    0.0000 O   0  0
   14.5621  -22.2866    0.0000 O   0  0
   15.7770  -16.5916    0.0000 C   0  0
    9.7396  -14.8717    0.0000 C   0  0
   16.7998  -21.9032    0.0000 C   0  0
   16.8695  -16.0107    0.0000 C   0  0
   18.1828  -21.8915    0.0000 C   0  0
   18.0668  -16.6964    0.0000 C   0  0
   18.9442  -23.0363    0.0000 N   0  3
   19.2580  -16.0049    0.0000 C   0  0
   20.9838  -23.0655    0.0000 C   0  0
   18.3281  -24.2682    0.0000 C   0  0
   19.9320  -24.4890    0.0000 C   0  0
   20.4549  -16.6906    0.0000 C   0  0
   21.6986  -15.9641    0.0000 C   0  0
   22.9089  -16.6414    0.0000 C   0  0
   24.2933  -16.6571    0.0000 C   0  0
   25.4999  -15.9610    0.0000 C   0  0
   26.7054  -16.6575    0.0000 C   0  0
   27.9125  -15.9612    0.0000 C   0  0
   29.1185  -16.6580    0.0000 C   0  0
   30.3260  -15.9614    0.0000 C   0  0
   31.5318  -16.6581    0.0000 C   0  0
   32.7395  -15.9615    0.0000 C   0  0
   33.9452  -16.6581    0.0000 C   0  0
   10.9538  -14.1709    0.0000 C   0  0
   12.1710  -14.8736    0.0000 C   0  0
   13.3812  -14.1751    0.0000 C   0  0
   14.5946  -14.8757    0.0000 C   0  0
   15.8067  -14.1761    0.0000 C   0  0
   17.0193  -14.8762    0.0000 C   0  0
   18.2318  -14.1764    0.0000 C   0  0
   19.4442  -14.8763    0.0000 C   0  0
   20.6569  -14.1764    0.0000 C   0  0
   21.8690  -14.8763    0.0000 C   0  0
   23.0845  -14.1747    0.0000 C   0  0
   24.3010  -14.8771    0.0000 C   0  0
   25.5119  -14.1781    0.0000 C   0  0
   26.7254  -14.8788    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  1  21   1
M  END
> <Source_Id>
C13894

> <Synonyms>
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9769

> <Molecular_Formula>
C42H85NO7P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
746.606915

$$$$

  SciTegic01210910582D

 49 48  0  0  0  0            999 V2000
   11.5154  -18.8178    0.0000 C   0  0
   11.5154  -20.1950    0.0000 C   0  0
   12.7008  -18.1263    0.0000 O   0  0
   10.3241  -18.1320    0.0000 C   0  0
   12.7008  -20.8807    0.0000 O   0  0
   12.6951  -16.7489    0.0000 C   0  0
   10.3241  -16.7548    0.0000 O   0  0
   13.9676  -20.8807    0.0000 P   0  0
   13.8863  -16.0691    0.0000 C   0  0
   11.5095  -16.0691    0.0000 O   0  0
    9.1329  -16.0748    0.0000 C   0  0
   15.4495  -20.8748    0.0000 O   0  0
   13.9556  -19.5848    0.0000 O   0  0
   13.9556  -22.3334    0.0000 O   0  0
   15.1705  -16.6384    0.0000 C   0  0
    9.1330  -14.9185    0.0000 C   0  0
   16.1933  -21.9500    0.0000 C   0  0
   16.2630  -16.0575    0.0000 C   0  0
   17.5763  -21.9383    0.0000 C   0  0
   17.4603  -16.7432    0.0000 C   0  0
   18.3377  -23.0832    0.0000 N   0  3
   18.6515  -16.0517    0.0000 C   0  0
   20.3773  -23.1124    0.0000 C   0  0
   17.7216  -24.3151    0.0000 C   0  0
   19.3255  -24.5359    0.0000 C   0  0
   19.8484  -16.7374    0.0000 C   0  0
   21.0921  -16.0109    0.0000 C   0  0
   22.3024  -16.6882    0.0000 C   0  0
   23.6868  -16.7039    0.0000 C   0  0
   24.8934  -16.0078    0.0000 C   0  0
   26.0990  -16.7043    0.0000 C   0  0
   27.3061  -16.0080    0.0000 C   0  0
   28.5121  -16.7048    0.0000 C   0  0
   29.7196  -16.0082    0.0000 C   0  0
   30.9254  -16.7049    0.0000 C   0  0
   32.1331  -16.0083    0.0000 C   0  0
   33.3388  -16.7049    0.0000 C   0  0
   10.3472  -14.2177    0.0000 C   0  0
   11.5644  -14.9204    0.0000 C   0  0
   12.7746  -14.2219    0.0000 C   0  0
   13.9881  -14.9225    0.0000 C   0  0
   15.2002  -14.2229    0.0000 C   0  0
   16.4128  -14.9230    0.0000 C   0  0
   17.6253  -14.2232    0.0000 C   0  0
   18.8377  -14.9231    0.0000 C   0  0
   20.0504  -14.2232    0.0000 C   0  0
   21.2625  -14.9231    0.0000 C   0  0
   22.4780  -14.2215    0.0000 C   0  0
   23.6945  -14.9239    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  1  21   1
M  END
> <Source_Id>
C13895

> <Synonyms>
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
9770

> <Molecular_Formula>
C40H79NO7P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
716.559965

$$$$

  SciTegic01210910582D

 99 99  0  0  0  0            999 V2000
    3.3490  -18.7701    0.0000 C   0  0
    4.5908  -18.0533    0.0000 C   0  0
    5.8324  -18.7701    0.0000 C   0  0  2  0  0  0
    7.0742  -18.0533    0.0000 C   0  0
    8.3160  -18.7701    0.0000 C   0  0
    9.5577  -18.0533    0.0000 C   0  0
   10.7996  -18.7701    0.0000 C   0  0  2  0  0  0
   12.0414  -18.0533    0.0000 C   0  0
   13.2832  -18.7701    0.0000 C   0  0
   14.5248  -18.0533    0.0000 C   0  0
   15.7666  -18.7701    0.0000 C   0  0  2  0  0  0
   17.0084  -18.0533    0.0000 C   0  0
   18.2501  -18.7701    0.0000 C   0  0
   19.4919  -18.0533    0.0000 C   0  0
   20.7337  -18.7701    0.0000 C   0  0  2  0  0  0
   21.9755  -18.0533    0.0000 C   0  0
   23.2173  -18.7701    0.0000 C   0  0
   24.4590  -18.0533    0.0000 C   0  0  1  0  0  0
   25.7007  -18.7701    0.0000 C   0  0
   26.9425  -18.0533    0.0000 C   0  0
   28.1843  -18.7701    0.0000 C   0  0
   29.4260  -18.0533    0.0000 C   0  0  1  0  0  0
   30.6678  -18.7701    0.0000 C   0  0
   31.9096  -18.0533    0.0000 C   0  0
   33.1512  -18.7701    0.0000 C   0  0
   34.3932  -18.0533    0.0000 C   0  0  1  0  0  0
   35.6349  -18.7701    0.0000 C   0  0
   36.8766  -18.0533    0.0000 C   0  0
   38.1185  -18.7701    0.0000 C   0  0
   39.3602  -18.0533    0.0000 C   0  0  1  0  0  0
   40.6019  -18.7701    0.0000 C   0  0
   41.8437  -18.0533    0.0000 C   0  0
    1.9151  -18.7701    0.0000 O   0  0
    0.4813  -18.7701    0.0000 C   0  0
    0.4813  -20.9210    0.0000 C   0  0
    1.9151  -20.9210    0.0000 O   0  0
    0.4813  -23.0718    0.0000 C   0  0
    1.9151  -23.0718    0.0000 O   0  0
    3.3490  -20.9210    0.0000 C   0  0
    4.5908  -20.2040    0.0000 C   0  0
    5.8324  -20.9210    0.0000 C   0  0  2  0  0  0
    7.0742  -20.2040    0.0000 C   0  0
    8.3160  -20.9210    0.0000 C   0  0
    9.5577  -20.2040    0.0000 C   0  0
   10.7996  -20.9210    0.0000 C   0  0  2  0  0  0
   12.0414  -20.2040    0.0000 C   0  0
   13.2832  -20.9210    0.0000 C   0  0
   14.5248  -20.2040    0.0000 C   0  0
   15.7666  -20.9210    0.0000 C   0  0  2  0  0  0
   17.0084  -20.2040    0.0000 C   0  0
   18.2501  -20.9210    0.0000 C   0  0
   19.4919  -20.2040    0.0000 C   0  0
   20.7337  -20.9210    0.0000 C   0  0  2  0  0  0
   21.9755  -20.2040    0.0000 C   0  0
   23.2173  -20.9210    0.0000 C   0  0
   24.4590  -20.2040    0.0000 C   0  0  1  0  0  0
   25.7007  -20.9210    0.0000 C   0  0
   26.9425  -20.2040    0.0000 C   0  0
   28.1843  -20.9210    0.0000 C   0  0
   29.4260  -20.2040    0.0000 C   0  0  1  0  0  0
   30.6678  -20.9210    0.0000 C   0  0
   31.9096  -20.2040    0.0000 C   0  0
   33.1512  -20.9210    0.0000 C   0  0
   34.3932  -20.2040    0.0000 C   0  0  1  0  0  0
   35.6349  -20.9210    0.0000 C   0  0
   36.8766  -20.2040    0.0000 C   0  0
   38.1185  -20.9210    0.0000 C   0  0
   39.3602  -20.2040    0.0000 C   0  0  1  0  0  0
   40.6019  -20.9210    0.0000 C   0  0
   41.8437  -20.2040    0.0000 C   0  0
   43.2582  -18.0533    0.0000 O   0  0
   43.2582  -20.2040    0.0000 O   0  0
   44.6921  -20.2040    0.0000 C   0  0
   44.6921  -18.0533    0.0000 C   0  0
   44.6921  -15.7112    0.0000 C   0  0
    5.8324  -19.6803    0.0000 C   0  0
    5.8324  -22.1158    0.0000 C   0  0
   10.7996  -19.6803    0.0000 C   0  0
   10.7996  -22.1158    0.0000 C   0  0
   15.7666  -19.6803    0.0000 C   0  0
   15.7666  -22.1158    0.0000 C   0  0
   20.7337  -19.6803    0.0000 C   0  0
   20.7337  -22.1158    0.0000 C   0  0
   24.4590  -16.8584    0.0000 C   0  0
   24.4590  -19.2939    0.0000 C   0  0
   29.4260  -16.8584    0.0000 C   0  0
   29.4260  -19.2939    0.0000 C   0  0
   34.3932  -16.8585    0.0000 C   0  0
   34.3932  -19.2940    0.0000 C   0  0
   39.3602  -16.8585    0.0000 C   0  0
   39.3602  -19.2940    0.0000 C   0  0
   46.1536  -15.7201    0.0000 O   0  0
   47.5534  -15.7201    0.0000 P   0  0
   48.9532  -15.7201    0.0000 O   0  0
   47.5534  -14.3204    0.0000 O   0  0
   47.5534  -17.1199    0.0000 O   0  0
   49.6531  -16.9333    0.0000 C   0  0
   51.0529  -16.9333    0.0000 C   0  0
   51.7528  -18.1464    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 32 71  1  0
 70 72  1  0
 72 73  1  0
 71 74  1  0
 73 74  1  0
 74 75  1  0
  3 76  1  6
 41 77  1  6
  7 78  1  6
 45 79  1  6
 11 80  1  6
 49 81  1  6
 15 82  1  6
 53 83  1  6
 18 84  1  6
 56 85  1  6
 22 86  1  6
 60 87  1  6
 26 88  1  6
 64 89  1  6
 30 90  1  6
 68 91  1  6
 92 93  1  0
 93 94  1  0
 93 95  1  0
 93 96  2  0
 94 97  1  0
 97 98  1  0
 98 99  1  0
 75 92  1  0
M  END
> <Source_Id>
C13896

> <Synonyms>
sn-Caldarchaeo-1-phosphoethanolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sn-Caldarchaeo-1-phosphoethanolamine

> <Canonical_Smiles>
C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(COP(=O)(O)OCCN)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C
@@H](C)CCC1

> <MMDid>
9771

> <Molecular_Formula>
C88H178NO9P

> <H_Count>
178

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.323921

$$$$

  SciTegic01210910582D

111111  0  0  0  0            999 V2000
   11.7133  -14.1400    0.0000 C   0  0
   12.9267  -13.4400    0.0000 C   0  0
   14.1867  -14.1400    0.0000 C   0  0  2  0  0  0
   15.4467  -13.4400    0.0000 C   0  0
   16.6600  -14.1400    0.0000 C   0  0
   17.9200  -13.4400    0.0000 C   0  0
   19.1333  -14.1400    0.0000 C   0  0  2  0  0  0
   20.3933  -13.4400    0.0000 C   0  0
   21.6533  -14.1400    0.0000 C   0  0
   22.8667  -13.4400    0.0000 C   0  0
   24.1267  -14.1400    0.0000 C   0  0  2  0  0  0
   25.3400  -13.4400    0.0000 C   0  0
   26.6000  -14.1400    0.0000 C   0  0
   27.8600  -13.4400    0.0000 C   0  0
   29.0733  -14.1400    0.0000 C   0  0  2  0  0  0
   30.3333  -13.4400    0.0000 C   0  0
   31.5467  -14.1400    0.0000 C   0  0
   32.8067  -13.4400    0.0000 C   0  0  1  0  0  0
   34.0200  -14.1400    0.0000 C   0  0
   35.2800  -13.4400    0.0000 C   0  0
   36.5400  -14.1400    0.0000 C   0  0
   37.7533  -13.4400    0.0000 C   0  0  1  0  0  0
   39.0133  -14.1400    0.0000 C   0  0
   40.2267  -13.4400    0.0000 C   0  0
   41.4867  -14.1400    0.0000 C   0  0
   42.7467  -13.4400    0.0000 C   0  0  1  0  0  0
   43.9600  -14.1400    0.0000 C   0  0
   45.2200  -13.4400    0.0000 C   0  0
   46.4333  -14.1400    0.0000 C   0  0
   47.6933  -13.4400    0.0000 C   0  0  1  0  0  0
   48.9533  -14.1400    0.0000 C   0  0
   50.1667  -13.4400    0.0000 C   0  0
   10.2667  -14.1400    0.0000 O   0  0
    8.8200  -14.1400    0.0000 C   0  0
    8.8200  -16.2867    0.0000 C   0  0
   10.2667  -16.2867    0.0000 O   0  0
    8.8200  -18.4333    0.0000 C   0  0
   10.2667  -18.4333    0.0000 O   0  0
   11.7133  -16.2867    0.0000 C   0  0
   12.9267  -15.5867    0.0000 C   0  0
   14.1867  -16.2867    0.0000 C   0  0  2  0  0  0
   15.4467  -15.5867    0.0000 C   0  0
   16.6600  -16.2867    0.0000 C   0  0
   17.9200  -15.5867    0.0000 C   0  0
   19.1333  -16.2867    0.0000 C   0  0  2  0  0  0
   20.3933  -15.5867    0.0000 C   0  0
   21.6533  -16.2867    0.0000 C   0  0
   22.8667  -15.5867    0.0000 C   0  0
   24.1267  -16.2867    0.0000 C   0  0  2  0  0  0
   25.3400  -15.5867    0.0000 C   0  0
   26.6000  -16.2867    0.0000 C   0  0
   27.8600  -15.5867    0.0000 C   0  0
   29.0733  -16.2867    0.0000 C   0  0  2  0  0  0
   30.3333  -15.5867    0.0000 C   0  0
   31.5467  -16.2867    0.0000 C   0  0
   32.8067  -15.5867    0.0000 C   0  0  1  0  0  0
   34.0200  -16.2867    0.0000 C   0  0
   35.2800  -15.5867    0.0000 C   0  0
   36.5400  -16.2867    0.0000 C   0  0
   37.7533  -15.5867    0.0000 C   0  0  1  0  0  0
   39.0133  -16.2867    0.0000 C   0  0
   40.2267  -15.5867    0.0000 C   0  0
   41.4867  -16.2867    0.0000 C   0  0
   42.7467  -15.5867    0.0000 C   0  0  1  0  0  0
   43.9600  -16.2867    0.0000 C   0  0
   45.2200  -15.5867    0.0000 C   0  0
   46.4333  -16.2867    0.0000 C   0  0
   47.6933  -15.5867    0.0000 C   0  0  1  0  0  0
   48.9533  -16.2867    0.0000 C   0  0
   50.1667  -15.5867    0.0000 C   0  0
   51.6133  -13.4400    0.0000 O   0  0
   51.6133  -15.5867    0.0000 O   0  0
   53.0133  -15.5867    0.0000 C   0  0
   53.0133  -13.4400    0.0000 C   0  0
   53.0133  -11.1067    0.0000 C   0  0
   14.1867  -15.0733    0.0000 C   0  0
   14.1867  -17.5000    0.0000 C   0  0
   19.1333  -15.0733    0.0000 C   0  0
   19.1333  -17.5000    0.0000 C   0  0
   24.1267  -15.0733    0.0000 C   0  0
   24.1267  -17.5000    0.0000 C   0  0
   29.0733  -15.0733    0.0000 C   0  0
   29.0733  -17.5000    0.0000 C   0  0
   32.8067  -12.2267    0.0000 C   0  0
   32.8067  -14.6533    0.0000 C   0  0
   37.7533  -12.2267    0.0000 C   0  0
   37.7533  -14.6533    0.0000 C   0  0
   42.7467  -12.2267    0.0000 C   0  0
   42.7467  -14.6533    0.0000 C   0  0
   47.6933  -12.2267    0.0000 C   0  0
   47.6933  -14.6533    0.0000 C   0  0
   54.5067  -11.1067    0.0000 O   0  0
   55.9067  -11.1067    0.0000 P   0  0
   57.3067  -11.1067    0.0000 O   0  0
   55.9067   -9.7067    0.0000 O   0  0
   55.9067  -12.5067    0.0000 O   0  0
   58.0067  -12.3200    0.0000 C   0  0
   59.4067  -12.3200    0.0000 C   0  0
   60.1067  -13.5333    0.0000 N   0  0
    2.7533  -19.1333    0.0000 C   0  0
    3.9667  -18.4333    0.0000 C   0  0
    5.1800  -19.1333    0.0000 C   0  0
    6.3933  -18.4333    0.0000 C   0  0
    7.6067  -19.1333    0.0000 C   0  0
    2.7533  -20.5333    0.0000 O   0  0
    3.9667  -17.0333    0.0000 O   0  0
    5.1800  -20.5333    0.0000 O   0  0
    6.3933  -17.0333    0.0000 O   0  0
    7.6067  -17.7333    0.0000 O   0  0
    7.6067  -20.5333    0.0000 C   0  0
    8.5867  -21.5133    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 32 71  1  0
 70 72  1  0
 72 73  1  0
 71 74  1  0
 73 74  1  0
 74 75  1  0
  3 76  1  6
 41 77  1  6
  7 78  1  6
 45 79  1  6
 11 80  1  6
 49 81  1  6
 15 82  1  6
 53 83  1  6
 18 84  1  6
 56 85  1  6
 22 86  1  6
 60 87  1  6
 26 88  1  6
 64 89  1  6
 30 90  1  6
 68 91  1  6
 92 93  1  0
 93 94  1  0
 93 95  1  0
 93 96  2  0
 94 97  1  0
 97 98  1  0
 98 99  1  0
 75 92  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104 37  1  0
100105  1  0
101106  1  0
102107  1  0
103108  1  0
104109  1  0
104110  1  0
110111  1  0
M  END
> <Source_Id>
C13897

> <Synonyms>
sn-Caldito-1-phosphoethanolamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sn-Caldito-1-phosphoethanolamine

> <Canonical_Smiles>
C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(COP(=O)(O)OCCN)COCC[C@@H
](C)CCC1)C(O)C(O)(CO)C(O)C(O)C(O)CO

> <MMDid>
9772

> <Molecular_Formula>
C94H190NO15P

> <H_Count>
190

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1604.387311

$$$$

  SciTegic01210910582D

 45 44  0  0  0  0            999 V2000
   14.4221  -17.1602    0.0000 C   0  0
   14.4221  -18.5526    0.0000 C   0  0
   15.6251  -16.4643    0.0000 C   0  0
   15.6251  -19.2419    0.0000 O   0  0
   15.6251  -15.0788    0.0000 O   0  0
   15.6251  -20.6339    0.0000 P   0  0
   16.8280  -14.3827    0.0000 C   0  0
   16.8280  -21.3301    0.0000 O   0  0
   14.4221  -21.3301    0.0000 O   0  0
   15.6185  -22.3575    0.0000 O   0  5
   18.0311  -15.0788    0.0000 C   0  0
   16.8280  -12.9903    0.0000 O   0  0
   18.0311  -20.6339    0.0000 C   0  0
   19.2341  -14.3827    0.0000 C   0  0
   19.2341  -21.3301    0.0000 C   0  0
   20.4370  -15.0788    0.0000 C   0  0
   20.4370  -20.6339    0.0000 N   0  3
   21.6400  -14.3827    0.0000 C   0  0
   21.6400  -21.3301    0.0000 C   0  0
   20.4370  -19.2419    0.0000 C   0  0
   20.7953  -21.9721    0.0000 C   0  0
   22.8430  -15.0788    0.0000 C   0  0
   24.0459  -14.3827    0.0000 C   0  0
   25.2489  -15.0788    0.0000 C   0  0
   26.4518  -14.3827    0.0000 C   0  0
   27.6549  -15.0788    0.0000 C   0  0
   28.8579  -14.3827    0.0000 C   0  0
   30.0608  -15.0788    0.0000 C   0  0
   31.2638  -14.3827    0.0000 C   0  0
   32.4666  -15.0788    0.0000 C   0  0
   33.6695  -14.3827    0.0000 C   0  0
   34.8725  -15.0788    0.0000 C   0  0
   15.6301  -17.8570    0.0000 O   0  0
   16.8348  -17.1609    0.0000 C   0  0
   18.0502  -17.8619    0.0000 C   0  0
   19.2609  -17.1623    0.0000 C   0  0
   16.8342  -15.7647    0.0000 O   0  0
   20.4877  -17.8699    0.0000 C   0  0
   21.6976  -17.1707    0.0000 C   0  0
   22.9133  -17.8719    0.0000 C   0  0
   24.1248  -17.1717    0.0000 C   0  0
   25.3396  -17.8724    0.0000 C   0  0
   26.5517  -17.1720    0.0000 O   0  0
   25.3402  -19.2733    0.0000 O   0  0
   21.6970  -15.7733    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
M  CHG  2  10  -1  17   1
M  END
> <Source_Id>
C13898

> <Synonyms>
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C(=O)O

> <MMDid>
9773

> <Molecular_Formula>
C32H60NO11P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.390401

$$$$

  SciTegic01210910582D

 45 44  0  0  0  0            999 V2000
   12.6448  -17.1555    0.0000 C   0  0
   12.6448  -18.5475    0.0000 C   0  0
   13.8475  -16.4598    0.0000 C   0  0
   13.8475  -19.2366    0.0000 O   0  0
   13.8475  -15.0746    0.0000 O   0  0
   13.8475  -20.6282    0.0000 P   0  0
   15.0500  -14.3787    0.0000 C   0  0
   15.0500  -21.3242    0.0000 O   0  0
   12.6448  -21.3242    0.0000 O   0  0
   13.8409  -22.3513    0.0000 O   0  5
   16.2528  -15.0746    0.0000 C   0  0
   15.0500  -12.9867    0.0000 O   0  0
   16.2528  -20.6282    0.0000 C   0  0
   17.4555  -14.3787    0.0000 C   0  0
   17.4555  -21.3242    0.0000 C   0  0
   18.6580  -15.0746    0.0000 C   0  0
   18.6580  -20.6282    0.0000 N   0  3
   19.8607  -14.3787    0.0000 C   0  0
   19.8607  -21.3242    0.0000 C   0  0
   18.6580  -19.2366    0.0000 C   0  0
   19.0162  -21.9660    0.0000 C   0  0
   21.0634  -15.0746    0.0000 C   0  0
   22.2659  -14.3787    0.0000 C   0  0
   23.4686  -15.0746    0.0000 C   0  0
   24.6712  -14.3787    0.0000 C   0  0
   25.8739  -15.0746    0.0000 C   0  0
   27.0766  -14.3787    0.0000 C   0  0
   28.2792  -15.0746    0.0000 C   0  0
   29.4818  -14.3787    0.0000 C   0  0
   30.6843  -15.0746    0.0000 C   0  0
   31.8869  -14.3787    0.0000 C   0  0
   33.0895  -15.0746    0.0000 C   0  0
   13.8525  -17.8521    0.0000 O   0  0
   15.0568  -17.1562    0.0000 C   0  0
   16.2719  -17.8570    0.0000 C   0  0
   17.4823  -17.1576    0.0000 C   0  0
   15.0562  -15.7604    0.0000 O   0  0
   18.7087  -17.8650    0.0000 C   0  0
   19.9183  -17.1660    0.0000 C   0  0
   21.1336  -17.8670    0.0000 C   0  0
   22.3448  -17.1670    0.0000 C   0  0
   23.5593  -17.8675    0.0000 C   0  0
   24.7710  -17.1673    0.0000 O   0  0
   23.5599  -19.2680    0.0000 O   0  0
   19.9177  -15.7689    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  2  0
M  CHG  2  10  -1  17   1
M  END
> <Source_Id>
C13900

> <Synonyms>
1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C(=O)O

> <MMDid>
9774

> <Molecular_Formula>
C32H58NO11P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.374751

$$$$

  SciTegic01210910582D

 44 43  0  0  0  0            999 V2000
   12.6250  -17.1250    0.0000 C   0  0
   12.6250  -18.5000    0.0000 C   0  0
   13.8750  -16.5000    0.0000 C   0  0
   13.8750  -19.2500    0.0000 O   0  0
   13.8750  -15.1250    0.0000 O   0  0
   13.8750  -20.6250    0.0000 P   0  0
   15.0000  -14.3750    0.0000 C   0  0
   15.0000  -21.3750    0.0000 O   0  0
   12.6250  -21.3750    0.0000 O   0  0
   13.8750  -22.3750    0.0000 O   0  5
   16.2500  -15.1250    0.0000 C   0  0
   15.0000  -13.0000    0.0000 O   0  0
   16.2500  -20.6250    0.0000 C   0  0
   17.5000  -14.3750    0.0000 C   0  0
   17.5000  -21.3750    0.0000 C   0  0
   18.6250  -15.1250    0.0000 C   0  0
   18.6250  -20.6250    0.0000 N   0  3
   19.8750  -14.3750    0.0000 C   0  0
   19.8750  -21.3750    0.0000 C   0  0
   18.6250  -19.2500    0.0000 C   0  0
   19.0000  -22.0000    0.0000 C   0  0
   21.1250  -15.1250    0.0000 C   0  0
   22.2500  -14.3750    0.0000 C   0  0
   23.5000  -15.1250    0.0000 C   0  0
   24.6250  -14.3750    0.0000 C   0  0
   25.8750  -15.1250    0.0000 C   0  0
   27.1250  -14.3750    0.0000 C   0  0
   28.2500  -15.1250    0.0000 C   0  0
   29.5000  -14.3750    0.0000 C   0  0
   30.6250  -15.1250    0.0000 C   0  0
   31.8750  -14.3750    0.0000 C   0  0
   33.1250  -15.1250    0.0000 C   0  0
   13.8750  -17.8750    0.0000 O   0  0
   15.0000  -17.1250    0.0000 C   0  0
   16.2500  -17.8750    0.0000 C   0  0
   17.5000  -17.1250    0.0000 C   0  0
   15.0000  -15.7500    0.0000 O   0  0
   18.7500  -17.8750    0.0000 C   0  0
   19.8750  -17.1250    0.0000 C   0  0
   21.1250  -17.8750    0.0000 C   0  0
   22.3750  -17.1250    0.0000 C   0  0
   23.5000  -17.8750    0.0000 C   0  0
   24.7500  -17.1250    0.0000 O   0  0
   19.8750  -15.7500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 39 44  1  0
M  CHG  2  10  -1  17   1
M  END
> <Source_Id>
C13901

> <Synonyms>
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=O

> <MMDid>
9775

> <Molecular_Formula>
C32H60NO10P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.395486

$$$$

  SciTegic01210910582D

 44 43  0  0  0  0            999 V2000
   12.6449  -17.1557    0.0000 C   0  0
   12.6449  -18.5477    0.0000 C   0  0
   13.8477  -16.4600    0.0000 C   0  0
   13.8477  -19.2368    0.0000 O   0  0
   13.8477  -15.0748    0.0000 O   0  0
   13.8477  -20.6284    0.0000 P   0  0
   15.0502  -14.3789    0.0000 C   0  0
   15.0502  -21.3244    0.0000 O   0  0
   12.6449  -21.3244    0.0000 O   0  0
   13.8411  -22.3516    0.0000 O   0  5
   16.2530  -15.0748    0.0000 C   0  0
   15.0502  -12.9868    0.0000 O   0  0
   16.2530  -20.6284    0.0000 C   0  0
   17.4557  -14.3789    0.0000 C   0  0
   17.4557  -21.3244    0.0000 C   0  0
   18.6582  -15.0748    0.0000 C   0  0
   18.6582  -20.6284    0.0000 N   0  3
   19.8609  -14.3789    0.0000 C   0  0
   19.8609  -21.3244    0.0000 C   0  0
   18.6582  -19.2368    0.0000 C   0  0
   19.0164  -21.9663    0.0000 C   0  0
   21.0636  -15.0748    0.0000 C   0  0
   22.2662  -14.3789    0.0000 C   0  0
   23.4689  -15.0748    0.0000 C   0  0
   24.6715  -14.3789    0.0000 C   0  0
   25.8742  -15.0748    0.0000 C   0  0
   27.0769  -14.3789    0.0000 C   0  0
   28.2795  -15.0748    0.0000 C   0  0
   29.4821  -14.3789    0.0000 C   0  0
   30.6847  -15.0748    0.0000 C   0  0
   31.8873  -14.3789    0.0000 C   0  0
   33.0899  -15.0748    0.0000 C   0  0
   13.8527  -17.8523    0.0000 O   0  0
   15.0570  -17.1564    0.0000 C   0  0
   16.2721  -17.8572    0.0000 C   0  0
   17.4825  -17.1578    0.0000 C   0  0
   15.0564  -15.7606    0.0000 O   0  0
   18.7089  -17.8652    0.0000 C   0  0
   19.9185  -17.1662    0.0000 C   0  0
   21.1338  -17.8672    0.0000 C   0  0
   22.3451  -17.1672    0.0000 C   0  0
   23.5596  -17.8677    0.0000 C   0  0
   24.7713  -17.1675    0.0000 O   0  0
   19.9179  -15.7691    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 39 44  2  0
M  CHG  2  10  -1  17   1
M  END
> <Source_Id>
C13902

> <Synonyms>
1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C=O

> <MMDid>
9776

> <Molecular_Formula>
C32H58NO10P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.379836

$$$$

  SciTegic01210910582D

 32 31  0  0  0  0            999 V2000
   12.6428  -17.1528    0.0000 C   0  0
   12.6428  -18.5446    0.0000 C   0  0
   13.8454  -16.4572    0.0000 C   0  0
   13.8454  -19.2336    0.0000 O   0  0
   13.8454  -15.0723    0.0000 O   0  0
   13.8454  -20.6249    0.0000 P   0  0
   15.0477  -14.3765    0.0000 C   0  0
   15.0477  -21.3208    0.0000 O   0  0
   12.6428  -21.3208    0.0000 O   0  0
   13.8388  -22.3478    0.0000 O   0  5
   16.2503  -15.0723    0.0000 C   0  0
   16.2503  -20.6249    0.0000 C   0  0
   17.4528  -14.3765    0.0000 C   0  0
   17.4528  -21.3208    0.0000 C   0  0
   18.6551  -15.0723    0.0000 C   0  0
   18.6551  -20.6249    0.0000 N   0  3
   19.8575  -14.3765    0.0000 C   0  0
   19.8575  -21.3208    0.0000 C   0  0
   18.6551  -19.2336    0.0000 C   0  0
   19.0132  -21.9626    0.0000 C   0  0
   21.0600  -15.0723    0.0000 C   0  0
   22.2624  -14.3765    0.0000 C   0  0
   23.4649  -15.0723    0.0000 C   0  0
   24.6673  -14.3765    0.0000 C   0  0
   25.8698  -15.0723    0.0000 C   0  0
   27.0723  -14.3765    0.0000 C   0  0
   28.2747  -15.0723    0.0000 C   0  0
   29.4771  -14.3765    0.0000 C   0  0
   30.6795  -15.0723    0.0000 C   0  0
   31.8819  -14.3765    0.0000 C   0  0
   33.0843  -15.0723    0.0000 C   0  0
   13.8504  -17.8493    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
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 16 18  1  0
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 16 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
M  CHG  2  10  -1  16   1
M  END
> <Source_Id>
C13903
LMGP01060012

> <Synonyms>
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine
 1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine
LMGP01060012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
9777

> <Molecular_Formula>
C24H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.353226

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   24.7042  -18.4756    0.0000 C   0  0
   25.9638  -20.5750    0.0000 O   0  0
   28.4132  -20.5750    0.0000 C   0  0
   25.9638  -19.1754    0.0000 C   0  0
   24.7042  -17.0760    0.0000 C   0  0
   25.9638  -16.3762    0.0000 C   0  0
   28.4132  -19.1754    0.0000 N   0  0
   27.1535  -18.4756    0.0000 C   0  0
   27.1535  -17.1459    0.0000 C   0  0
   28.4132  -16.4461    0.0000 C   0  0
   29.6029  -17.0760    0.0000 C   0  0
   29.6029  -18.4756    0.0000 C   0  0
   30.7925  -16.3762    0.0000 C   0  0
   30.7925  -14.9765    0.0000 O   0  0
   32.0522  -17.0760    0.0000 O   0  0
   28.4132  -15.0465    0.0000 O   0  0
   23.5145  -16.3762    0.0000 F   0  0
   27.7134  -21.7647    0.0000 C   0  0
   29.1130  -21.7647    0.0000 C   0  0
   23.5145  -19.1754    0.0000 N   0  0
   23.5145  -20.5750    0.0000 C   0  0
   22.3248  -21.2748    0.0000 C   0  0
   21.0652  -20.5750    0.0000 C   0  0
   21.0652  -19.1754    0.0000 C   0  0  2  0  0  0
   22.3248  -18.4756    0.0000 C   0  0
   19.8755  -18.4756    0.0000 N   0  0
   18.6858  -19.1754    0.0000 C   0  0
   24.7042  -21.2748    0.0000 C   0  0
  1  5  1  0
  5  6  2  0
  6  9  1  0
  2  4  1  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  2  0
  8  4  1  0
  5 17  1  0
  4  1  2  0
 18 19  1  0
 19  3  1  0
 18  3  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 24 26  1  1
 26 27  1  0
  2 28  1  0
M  END
> <Source_Id>
C13906

> <Synonyms>
Balofloxacin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Balofloxacin

> <Canonical_Smiles>
CN[C@@H]1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O

> <MMDid>
9778

> <Molecular_Formula>
C20H24FN3O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.1750852

$$$$

  SciTegic01210910582D

 76 77  0  0  0  0            999 V2000
    9.8712  -15.7961    0.0000 C   0  0  2  0  0  0
   11.0763  -15.1009    0.0000 C   0  0  2  0  0  0
    8.6661  -15.1009    0.0000 C   0  0  1  0  0  0
    9.8712  -17.1958    0.0000 O   0  0
   11.0763  -13.7012    0.0000 C   0  0  1  0  0  0
   12.2814  -15.7961    0.0000 N   0  0
    8.6661  -13.7012    0.0000 C   0  0  2  0  0  0
    7.4428  -15.7961    0.0000 O   0  0
    9.8712  -12.9966    0.0000 O   0  0
   12.2814  -12.9966    0.0000 O   0  0
   12.2814  -17.1958    0.0000 C   0  0
    7.4428  -12.9966    0.0000 C   0  0
    6.0431  -15.7869    0.0000 P   0  0
   13.4957  -12.3015    0.0000 C   0  0
   13.4957  -17.9003    0.0000 C   0  0
   11.0763  -17.9003    0.0000 O   0  0
    7.4428  -11.5972    0.0000 O   0  0
    6.0336  -14.3963    0.0000 O   0  0
    4.6433  -15.7869    0.0000 O   0  0
    6.0336  -17.1866    0.0000 O   0  0
   14.7099  -13.0060    0.0000 C   0  0  2  0  0  0
   13.5048  -19.3001    0.0000 C   0  0  2  0  0  0
   14.7099  -14.3963    0.0000 C   0  0  2  0  0  0
   15.9241  -12.3109    0.0000 O   0  0
   12.2906  -19.9952    0.0000 C   0  0
   14.7190  -19.9952    0.0000 O   0  0
   15.9241  -15.1009    0.0000 C   0  0  1  0  0  0
   13.7290  -14.9142    0.0000 O   0  0
   17.1386  -13.0060    0.0000 C   0  0  1  0  0  0
   12.2906  -21.3855    0.0000 C   0  0
   17.1386  -14.3963    0.0000 C   0  0  2  0  0  0
   15.9241  -16.5006    0.0000 O   0  0
   18.3435  -12.3109    0.0000 O   0  0
   11.0763  -22.0901    0.0000 C   0  0
   18.3435  -15.1009    0.0000 N   0  0
   18.3435  -10.9112    0.0000 P   0  0
   11.0763  -23.4989    0.0000 C   0  0
   19.5580  -14.3963    0.0000 C   0  0
   16.9437  -10.9018    0.0000 O   0  0
   18.3343   -9.5115    0.0000 O   0  0
   19.7432  -10.9112    0.0000 O   0  0
    9.8712  -24.1849    0.0000 C   0  0
   20.7628  -15.1009    0.0000 C   0  0
   19.5485  -12.9966    0.0000 O   0  0
    9.8712  -25.5847    0.0000 C   0  0
   20.7722  -16.5006    0.0000 C   0  0  1  0  0  0
    8.6661  -26.2984    0.0000 C   0  0
   21.9770  -17.1958    0.0000 C   0  0
   19.5580  -17.1958    0.0000 O   0  0
    8.6661  -27.6981    0.0000 C   0  0
   21.9679  -18.6140    0.0000 C   0  0
    7.4610  -28.3932    0.0000 C   0  0
   23.2007  -19.3371    0.0000 C   0  0
    7.4610  -29.7929    0.0000 C   0  0
   23.2007  -20.7554    0.0000 C   0  0
    6.2468  -30.4975    0.0000 C   0  0
   24.4243  -21.4597    0.0000 C   0  0
   24.4149  -22.8594    0.0000 C   0  0
   25.6294  -23.5640    0.0000 C   0  0
   25.6200  -24.9637    0.0000 C   0  0
   26.8342  -25.6589    0.0000 C   0  0
   26.8251  -27.0586    0.0000 C   0  0
   28.0302  -27.7723    0.0000 C   0  0
   15.4000  -21.1858    0.0000 C   0  0
   14.7000  -22.3982    0.0000 C   0  0
   15.4000  -23.6106    0.0000 C   0  0
   14.7000  -24.8231    0.0000 C   0  0
   15.4000  -26.0355    0.0000 C   0  0
   14.7000  -27.2479    0.0000 C   0  0
   15.4000  -28.4604    0.0000 C   0  0
   14.7000  -29.6728    0.0000 C   0  0
   15.4000  -30.8853    0.0000 C   0  0
   14.7000  -32.0977    0.0000 C   0  0
   15.4000  -33.3101    0.0000 C   0  0
   14.7000  -34.5226    0.0000 C   0  0
   16.8000  -21.1886    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  7 12  1  1
  8 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 13 19  1  0
 13 20  2  0
 21 14  1  1
 15 22  1  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 23 28  1  6
 24 29  1  0
 25 30  1  0
 27 31  1  0
 27 32  1  1
 29 33  1  6
 30 34  1  0
 31 35  1  6
 33 36  1  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 36 40  1  0
 36 41  2  0
 37 42  1  0
 38 43  1  0
 38 44  2  0
 42 45  1  0
 43 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  1  0
 48 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
  7  9  1  0
 29 31  1  0
 26 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 64 76  2  0
M  END
> <Source_Id>
C13907

> <Synonyms>
OM-174
 Triacyl lipid A OM-174
 Triacyl lipid A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
OM-174

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(=O)(O)O

> <MMDid>
9779

> <Molecular_Formula>
C52H100N2O20P2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1134.634472

$$$$

  SciTegic01210910582D

123124  0  0  0  0            999 V2000
   17.1003  -17.6447    0.0000 C   0  0  2  0  0  0
   18.3145  -16.9423    0.0000 C   0  0  2  0  0  0
   15.8863  -16.9423    0.0000 C   0  0  1  0  0  0
   17.1003  -19.0394    0.0000 O   0  0
   18.3145  -15.5476    0.0000 C   0  0  1  0  0  0
   19.5186  -17.6447    0.0000 N   0  0
   15.8863  -15.5476    0.0000 C   0  0  2  0  0  0
   14.6720  -17.6447    0.0000 O   0  0
   15.8962  -19.7418    0.0000 C   0  0
   17.1003  -14.8452    0.0000 O   0  0
   19.5186  -14.8452    0.0000 O   0  0
   19.5186  -19.0394    0.0000 C   0  0
   14.6720  -14.8452    0.0000 C   0  0
   13.2674  -17.6345    0.0000 P   0  0
   15.8962  -21.1365    0.0000 C   0  0
   14.6720  -19.0496    0.0000 O   0  0
   20.7227  -14.1427    0.0000 C   0  0
   20.7227  -19.7418    0.0000 C   0  0
   18.3145  -19.7418    0.0000 O   0  0
   14.6621  -13.4406    0.0000 O   0  0
   13.2572  -16.2398    0.0000 O   0  0
   11.8727  -17.6345    0.0000 O   0  0
   13.2572  -19.0394    0.0000 O   0  0
   14.6822  -21.8489    0.0000 C   0  0
   21.9469  -14.8452    0.0000 C   0  0  2  0  0  0
   20.7326  -21.1464    0.0000 C   0  0
   13.4682  -21.1464    0.0000 O   0  0
   14.6822  -23.2435    0.0000 C   0  0
   21.9469  -16.2500    0.0000 C   0  0  2  0  0  0
   23.1507  -14.1427    0.0000 O   0  0
   21.9469  -21.8489    0.0000 O   0  0
   19.5186  -21.8390    0.0000 C   0  0
   12.2539  -21.8489    0.0000 C   0  0
   13.4682  -23.9361    0.0000 C   0  0
   23.1507  -16.9423    0.0000 C   0  0  1  0  0  0
   20.7227  -16.9423    0.0000 O   0  0
   24.3650  -14.8452    0.0000 C   0  0  1  0  0  0
   21.9101  -23.2435    0.0000 C   0  0
   19.5186  -23.2435    0.0000 C   0  0
   12.2539  -23.2435    0.0000 C   0  0
   11.0399  -21.1464    0.0000 O   0  0
   13.4682  -25.3407    0.0000 C   0  0
   24.3650  -16.2500    0.0000 C   0  0  2  0  0  0
   23.1507  -18.3472    0.0000 O   0  0
   25.5691  -14.1427    0.0000 O   0  0
   20.7428  -23.9460    0.0000 C   0  0
   23.1708  -23.9361    0.0000 O   0  0
   18.3145  -23.9361    0.0000 C   0  0
   11.0399  -23.9460    0.0000 C   0  0
   12.2539  -26.0431    0.0000 C   0  0
   25.5691  -16.9423    0.0000 N   0  0
   24.3749  -19.0394    0.0000 C   0  0
   25.5790  -12.7480    0.0000 P   0  0
   20.7428  -25.3407    0.0000 C   0  0
   18.3145  -25.3407    0.0000 C   0  0
   11.0399  -25.3407    0.0000 C   0  0
   12.2539  -27.4480    0.0000 C   0  0
   26.7933  -16.2500    0.0000 C   0  0
   24.3749  -20.4443    0.0000 C   0  0
   25.5790  -18.3370    0.0000 O   0  0
   24.1744  -12.7381    0.0000 O   0  0
   25.5691  -11.3434    0.0000 O   0  0
   26.9737  -12.7480    0.0000 O   0  0
   19.5387  -26.0533    0.0000 C   0  0
   17.1003  -26.0431    0.0000 C   0  0
    9.8358  -26.0431    0.0000 C   0  0
   11.0498  -28.1402    0.0000 C   0  0
   28.0072  -16.9423    0.0000 C   0  0
   26.7933  -14.8452    0.0000 O   0  0
   25.5790  -21.1365    0.0000 C   0  0
   19.5486  -27.4480    0.0000 C   0  0
   17.1003  -27.4378    0.0000 C   0  0
    9.8457  -27.4480    0.0000 C   0  0
   11.0399  -29.5349    0.0000 C   0  0
   28.0072  -18.3370    0.0000 C   0  0
   25.5790  -22.5414    0.0000 C   0  0
   26.8031  -20.4443    0.0000 O   0  0
   18.3346  -28.1501    0.0000 C   0  0
   15.8962  -28.1402    0.0000 C   0  0
    8.6317  -28.1402    0.0000 C   0  0
    9.8358  -30.2374    0.0000 C   0  0
   29.2113  -19.0394    0.0000 C   0  0
   26.7933  -19.0394    0.0000 O   0  0
   26.8031  -23.2337    0.0000 C   0  0
   18.3346  -29.5451    0.0000 C   0  0
   15.8962  -29.5451    0.0000 C   0  0
    8.6317  -29.5451    0.0000 C   0  0
    9.8358  -31.6419    0.0000 C   0  0
   29.2113  -20.4644    0.0000 C   0  0
   26.8031  -24.6382    0.0000 C   0  0
   17.1305  -30.2473    0.0000 C   0  0
   14.6822  -30.2473    0.0000 C   0  0
    7.4175  -30.2473    0.0000 C   0  0
    8.6216  -32.3345    0.0000 C   0  0
   30.4355  -21.1767    0.0000 C   0  0
   28.0072  -25.3407    0.0000 C   0  0
   17.1305  -31.6521    0.0000 C   0  0
   14.6921  -31.6419    0.0000 C   0  0
    7.4175  -31.6419    0.0000 C   0  0
    8.6216  -33.7292    0.0000 C   0  0
   30.4253  -22.5915    0.0000 C   0  0
   28.0174  -26.7354    0.0000 C   0  0
   15.9163  -32.3444    0.0000 C   0  0
   13.4781  -32.3444    0.0000 C   0  0
    6.2137  -32.3444    0.0000 C   0  0
   31.6597  -23.3038    0.0000 C   0  0
   29.2314  -27.4279    0.0000 C   0  0
   15.9163  -33.7493    0.0000 C   0  0
    6.2137  -33.7391    0.0000 C   0  0
   31.6495  -24.7087    0.0000 C   0  0
   29.2215  -28.8325    0.0000 C   0  0
   14.7122  -34.4517    0.0000 C   0  0
    4.9994  -34.4517    0.0000 C   0  0
   32.8638  -25.4111    0.0000 C   0  0
   30.4253  -29.5250    0.0000 C   0  0
    4.9994  -35.8464    0.0000 C   0  0
   32.8536  -26.8058    0.0000 C   0  0
   30.4253  -30.9296    0.0000 C   0  0
   34.0679  -27.5181    0.0000 C   0  0
   31.6396  -31.6321    0.0000 C   0  0
   34.0577  -28.9128    0.0000 C   0  0
   31.6396  -33.0267    0.0000 C   0  0
   35.2720  -29.6152    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  8 14  1  0
  9 15  1  0
  9 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
 14 23  2  0
 15 24  1  0
 25 17  1  1
 18 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 29 36  1  6
 30 37  1  0
 31 38  1  0
 32 39  1  0
 33 40  1  0
 33 41  2  0
 34 42  1  0
 35 43  1  0
 35 44  1  1
 37 45  1  6
 38 46  1  0
 38 47  2  0
 39 48  1  0
 40 49  1  0
 42 50  1  0
 43 51  1  6
 44 52  1  0
 45 53  1  0
 46 54  1  0
 48 55  1  0
 49 56  1  0
 50 57  1  0
 51 58  1  0
 52 59  1  0
 52 60  2  0
 53 61  1  0
 53 62  1  0
 53 63  2  0
 54 64  1  0
 55 65  1  0
 56 66  1  0
 57 67  1  0
 58 68  1  0
 58 69  2  0
 59 70  1  0
 64 71  1  0
 65 72  1  0
 66 73  1  0
 67 74  1  0
 68 75  1  0
 70 76  1  0
 70 77  1  0
 71 78  1  0
 72 79  1  0
 73 80  1  0
 74 81  1  0
 75 82  1  0
 75 83  1  0
 76 84  1  0
 78 85  1  0
 79 86  1  0
 80 87  1  0
 81 88  1  0
 82 89  1  0
 84 90  1  0
 85 91  1  0
 86 92  1  0
 87 93  1  0
 88 94  1  0
 89 95  1  0
 90 96  1  0
 91 97  1  0
 92 98  1  0
 93 99  1  0
 94100  1  0
 95101  1  0
 96102  1  0
 97103  1  0
 98104  1  0
 99105  1  0
101106  1  0
102107  1  0
103108  1  0
105109  1  0
106110  1  0
107111  1  0
108112  1  0
109113  1  0
110114  1  0
111115  1  0
113116  1  0
114117  1  0
115118  1  0
117119  1  0
118120  1  0
119121  1  0
120122  1  0
121123  1  0
  7 10  1  0
 37 43  1  0
M  END
> <Source_Id>
C13908

> <Synonyms>
Diphosphoryl hexaacyl lipid A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diphosphoryl hexaacyl lipid A

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](
CO)[C@H]1OP(=O)(O)O

> <MMDid>
9780

> <Molecular_Formula>
C94H178N2O25P2

> <H_Count>
178

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
2

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1797.219397

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   26.6638  -19.0201    0.0000 C   0  0
   27.8283  -19.7187    0.0000 C   0  0
   25.4528  -19.7187    0.0000 C   0  0
   29.0394  -19.0201    0.0000 C   0  0
   24.2418  -19.0201    0.0000 C   0  0
   30.2504  -19.7187    0.0000 C   0  0
   23.0308  -19.7187    0.0000 C   0  0
   21.8197  -19.0201    0.0000 C   0  0
   20.6086  -19.7187    0.0000 C   0  0
   19.3976  -19.0201    0.0000 C   0  0
   18.1866  -19.7187    0.0000 O   0  0
   19.3976  -17.6227    0.0000 O   0  0
   31.5080  -18.9735    0.0000 C   0  0
  6 13  2  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C13910
LMFA01030036
D02159

> <Synonyms>
Undecylenic acid
 Undecenoic acid
LMFA01030036
Undecylenic acid (JAN/USP)
 Cruex (TN)

> <Source>
KEGG_Compound
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Undecylenic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCC=C

> <MMDid>
9781

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
    8.6789  -10.4482    0.0000 C   0  0
    9.8893  -11.1424    0.0000 C   0  0
    7.4622  -11.1424    0.0000 C   0  0  2  0  0  0
   11.1121  -10.4482    0.0000 C   0  0
    6.2457  -10.4482    0.0000 C   0  0  2  0  0  0
    7.4622  -12.5496    0.0000 O   0  0
   12.3225  -11.1424    0.0000 C   0  0
    5.0291  -11.1424    0.0000 C   0  0
    6.2457   -9.0473    0.0000 N   0  0
   13.5392  -10.4482    0.0000 C   0  0
    3.8126  -10.4482    0.0000 O   0  0
   14.7496  -11.1424    0.0000 C   0  0
   15.9663  -10.4482    0.0000 C   0  0
   17.1828  -11.1424    0.0000 C   0  0
   18.3995  -10.4482    0.0000 C   0  0
   19.6099  -11.1424    0.0000 C   0  0
   20.8264  -10.4482    0.0000 C   0  0
   22.0492  -11.1424    0.0000 C   0  0
   23.2598  -10.4482    0.0000 C   0  0
   24.4763  -11.1424    0.0000 C   0  0
   25.6867  -10.4482    0.0000 C   0  0
    7.4612   -8.3455    0.0000 C   0  0
    5.0416   -8.3521    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  5  8  1  0
  5  9  1  6
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9 22  1  0
  9 23  1  0
M  END
> <Source_Id>
C13914
LMSP01070001

> <Synonyms>
N,N-Dimethylsphing-4-enine
LMSP01070001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N,N-Dimethylsphing-4-enine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C

> <MMDid>
9782

> <Molecular_Formula>
C20H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.313729

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   11.1038  -12.4529    0.0000 C   0  0
   12.3141  -13.1470    0.0000 C   0  0
    9.8873  -13.1470    0.0000 C   0  0  2  0  0  0
   13.5366  -12.4529    0.0000 C   0  0
    8.6710  -12.4529    0.0000 C   0  0  2  0  0  0
    9.8873  -14.5540    0.0000 O   0  0
   14.7469  -13.1470    0.0000 C   0  0
    7.4545  -13.1470    0.0000 C   0  0
    8.6710  -11.0522    0.0000 N   0  0
   15.9634  -12.4529    0.0000 C   0  0
    6.2382  -12.4529    0.0000 O   0  0
   17.1736  -13.1470    0.0000 C   0  0
   18.3901  -12.4529    0.0000 C   0  0
   19.6064  -13.1470    0.0000 C   0  0
   20.8229  -12.4529    0.0000 C   0  0
   22.0331  -13.1470    0.0000 C   0  0
   23.2495  -12.4529    0.0000 C   0  0
   24.4720  -13.1470    0.0000 C   0  0
   25.6824  -12.4529    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  5  8  1  0
  5  9  1  6
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C13915
LMSP01040001

> <Synonyms>
Hexadecasphinganine
LMSP01040001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexadecasphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <MMDid>
9783

> <Molecular_Formula>
C16H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.266779

$$$$

  SciTegic01210910582D

 36 35  0  0  0  0            999 V2000
    8.6913  -13.5137    0.0000 C   0  0  1  0  0  0
    9.9194  -14.1953    0.0000 C   0  0  1  0  0  0
    8.6790  -12.1135    0.0000 N   0  0
    7.4875  -14.2261    0.0000 C   0  0
   11.1293  -13.4892    0.0000 C   0  0
    9.9317  -15.6017    0.0000 O   0  0
    9.8765  -11.4011    0.0000 C   0  0
    6.2715  -13.5383    0.0000 O   0  0
   12.3453  -14.1707    0.0000 C   0  0
    9.9109  -10.0070    0.0000 O   0  0
   11.0924  -12.0890    0.0000 C   0  0
   13.5551  -13.4646    0.0000 C   0  0
   14.7772  -14.1463    0.0000 C   0  0
   15.9870  -13.4400    0.0000 C   0  0
   17.2031  -14.1218    0.0000 C   0  0
   18.4190  -13.4154    0.0000 C   0  0
   19.6350  -14.0972    0.0000 C   0  0
   20.8448  -13.3848    0.0000 C   0  0
   22.0669  -14.0726    0.0000 C   0  0
   23.2767  -13.3602    0.0000 C   0  0
   24.4989  -14.0480    0.0000 C   0  0
   25.7026  -13.3356    0.0000 C   0  0
   26.9308  -14.0234    0.0000 C   0  0
   28.1345  -13.3111    0.0000 C   0  0
   12.3191  -11.3867    0.0000 C   0  0
   13.5315  -12.0867    0.0000 C   0  0
   14.7440  -11.3867    0.0000 C   0  0
   15.9564  -12.0867    0.0000 C   0  0
   17.1688  -11.3867    0.0000 C   0  0
   18.3813  -12.0867    0.0000 C   0  0
   19.5937  -11.3867    0.0000 C   0  0
   20.8062  -12.0867    0.0000 C   0  0
   22.0186  -11.3867    0.0000 C   0  0
   23.2310  -12.0867    0.0000 C   0  0
   24.4435  -11.3867    0.0000 C   0  0
   25.6559  -12.0867    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source_Id>
C13916
LMSP02010001

> <Synonyms>
N-(Tetradecanoyl)-sphing-4-enine
LMSP02010001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-(Tetradecanoyl)-sphing-4-enine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC

> <MMDid>
9784

> <Molecular_Formula>
C32H63NO3

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.480794

$$$$

  SciTegic01210910582D

 72 71  0  0  0  0            999 V2000
    7.9858  -16.5340    0.0000 C   0  0  1  0  0  0
    9.2001  -17.1879    0.0000 C   0  0  1  0  0  0
    7.9858  -15.0861    0.0000 N   0  0
    6.7714  -17.2347    0.0000 C   0  0
   10.4145  -16.4874    0.0000 C   0  0
    9.2469  -18.5891    0.0000 O   0  0
    9.1535  -14.3855    0.0000 C   0  0
    5.5570  -16.5340    0.0000 O   0  0
   11.6289  -17.1879    0.0000 C   0  0
    9.1535  -12.9843    0.0000 O   0  0
   10.4145  -15.0861    0.0000 C   0  0
   12.8432  -16.4874    0.0000 C   0  0
   14.1044  -17.1413    0.0000 C   0  0
   15.3186  -16.4407    0.0000 C   0  0
   16.5331  -17.1413    0.0000 C   0  0
   17.7474  -16.3940    0.0000 C   0  0
   18.9618  -17.0945    0.0000 C   0  0
   20.1763  -16.3940    0.0000 C   0  0
   21.3906  -17.0945    0.0000 C   0  0
   22.6048  -16.3472    0.0000 C   0  0
   23.8660  -17.0478    0.0000 C   0  0
   25.0805  -16.3472    0.0000 C   0  0
   26.2948  -17.0478    0.0000 C   0  0
   27.5092  -16.3006    0.0000 C   0  0
   11.6289  -14.3855    0.0000 C   0  0
   12.8432  -15.0861    0.0000 C   0  0
   14.0577  -14.3855    0.0000 C   0  0
   15.2721  -15.0861    0.0000 C   0  0
   16.4863  -14.3855    0.0000 C   0  0
   17.7007  -15.0861    0.0000 C   0  0
   18.9152  -14.3855    0.0000 C   0  0
   20.1295  -15.0861    0.0000 C   0  0
   21.3439  -14.3855    0.0000 C   0  0
   22.6048  -15.0861    0.0000 C   0  0
   23.8194  -14.3855    0.0000 C   0  0
   25.0337  -15.0861    0.0000 C   0  0
   26.2480  -14.3855    0.0000 C   0  0
   27.4626  -15.0861    0.0000 C   0  0
   28.6768  -14.3855    0.0000 C   0  0
   29.8911  -15.0861    0.0000 C   0  0
   31.1056  -14.3855    0.0000 C   0  0
   32.3668  -15.0861    0.0000 C   0  0
   33.5811  -14.3855    0.0000 C   0  0
   33.5811  -12.9843    0.0000 C   0  0
   32.3668  -12.2838    0.0000 C   0  0
   31.1522  -12.9843    0.0000 C   0  0
   29.9379  -12.2838    0.0000 C   0  0
   28.6768  -12.9843    0.0000 C   0  0
   27.4626  -12.2838    0.0000 C   0  0
   26.2480  -12.9843    0.0000 C   0  0
   25.0337  -12.2838    0.0000 C   0  0
   23.8194  -12.9843    0.0000 C   0  0
   22.6048  -12.2838    0.0000 O   0  0
   21.3906  -12.9843    0.0000 C   0  0
   20.1763  -12.2838    0.0000 C   0  0
   18.9618  -12.9843    0.0000 C   0  0
   17.7474  -12.2838    0.0000 C   0  0
   16.4863  -12.9843    0.0000 C   0  0
   15.2721  -12.2838    0.0000 C   0  0
   14.0577  -12.9843    0.0000 C   0  0
   12.8432  -12.2838    0.0000 C   0  0
   11.6289  -12.9843    0.0000 C   0  0
   10.4145  -12.2838    0.0000 C   0  0
   10.4145  -10.8825    0.0000 C   0  0
   11.6289  -10.1818    0.0000 C   0  0
   21.3746  -13.9184    0.0000 O   0  0
   11.6290   -8.7706    0.0000 C   0  0
   10.4074   -8.0651    0.0000 C   0  0
    9.1904   -8.7675    0.0000 C   0  0
    7.9816   -8.0695    0.0000 C   0  0
    6.7660   -8.7711    0.0000 C   0  0
    5.5543   -8.0713    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 54 66  2  0
 65 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source_Id>
C13918
LMSP02040001

> <Synonyms>
N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine
LMSP02040001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
9785

> <Molecular_Formula>
C66H125NO5

> <H_Count>
125

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1011.955774

$$$$

  SciTegic01210910582D

 45 45  0  0  0  0            999 V2000
    2.8922  -10.4022    0.0000 C   0  0
    2.8922  -11.8016    0.0000 C   0  0
    4.1042  -12.5014    0.0000 C   0  0
    5.3161  -11.8016    0.0000 C   0  0
    5.3161  -10.4022    0.0000 C   0  0
    4.1042   -9.7025    0.0000 C   0  0
    6.5298   -9.7025    0.0000 C   0  0
    7.7418  -10.4022    0.0000 C   0  0
    8.9537   -9.7025    0.0000 N   0  0
   10.1656  -10.4022    0.0000 C   0  0  2  0  0  0
   11.3775   -9.7025    0.0000 C   0  0
   12.5895  -10.4022    0.0000 N   0  0
   13.8014   -9.7025    0.0000 C   0  0
   15.0134  -10.4022    0.0000 C   0  0
   16.2253   -9.7025    0.0000 C   0  0
   17.4373  -10.4022    0.0000 C   0  0
   18.6492   -9.7025    0.0000 C   0  0
   19.8611  -10.4022    0.0000 N   0  0
   21.0731   -9.7025    0.0000 C   0  0
   22.2850  -10.4022    0.0000 C   0  0
   23.4969   -9.7025    0.0000 C   0  0
   24.7089  -10.4022    0.0000 N   0  0
   25.9208   -9.7025    0.0000 C   0  0
   27.1326  -10.4022    0.0000 C   0  0
   28.3446   -9.7025    0.0000 C   0  0
    1.6803  -12.5014    0.0000 O   0  0
    4.1042   -8.3031    0.0000 O   0  0
    7.7418  -11.8016    0.0000 O   0  0
   10.1656  -11.8016    0.0000 C   0  0
   11.3802  -12.5030    0.0000 C   0  0
   12.5942  -11.8020    0.0000 N   0  0
   11.3802  -13.9008    0.0000 O   0  0
   11.3775   -8.3031    0.0000 O   0  0
   29.5736  -10.4022    0.0000 N   0  0
   30.7855   -9.7025    0.0000 C   0  0
   31.9974  -10.4022    0.0000 C   0  0  2  0  0  0
   33.2094   -9.7025    0.0000 C   0  0
   34.4213  -10.4022    0.0000 C   0  0
   35.6332   -9.7025    0.0000 C   0  0
   36.8453  -10.4022    0.0000 N   0  0
   38.0572   -9.7025    0.0000 C   0  0
   30.7855   -8.3031    0.0000 O   0  0
   31.9974  -11.8016    0.0000 N   0  0
   39.2745  -10.4054    0.0000 N   0  0
   38.0572   -8.3032    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  2 26  1  0
  6 27  1  0
  8 28  2  0
 10 29  1  6
 29 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 35 42  2  0
 36 43  1  6
 41 44  1  0
 41 45  2  0
M  END
> <Source_Id>
C13927

> <Synonyms>
Argiotoxin 636
 Argiopin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Argiotoxin 636

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(O)cc1O

> <MMDid>
9786

> <Molecular_Formula>
C29H52N10O6

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.40713

$$$$

  SciTegic01210910582D

 47 48  0  0  0  0            999 V2000
    6.9731  -10.3833    0.0000 C   0  0
    8.1678   -9.6941    0.0000 C   0  0
    9.3624  -10.3833    0.0000 C   0  0
   10.5570   -9.6941    0.0000 N   0  0
   11.7517  -10.3833    0.0000 C   0  0  2  0  0  0
   12.9463   -9.6941    0.0000 C   0  0
   14.1409  -10.3833    0.0000 N   0  0
   15.3356   -9.6941    0.0000 C   0  0
   16.5302  -10.3833    0.0000 C   0  0
   17.7248   -9.6941    0.0000 C   0  0
   18.9195  -10.3833    0.0000 C   0  0
   20.1141   -9.6941    0.0000 C   0  0
   21.3087  -10.3833    0.0000 N   0  0
   22.5034   -9.6941    0.0000 C   0  0
   23.6520  -10.3833    0.0000 C   0  0
   24.8467   -9.6941    0.0000 C   0  0
   26.0413  -10.3833    0.0000 N   0  0
   27.2359   -9.6941    0.0000 C   0  0
   28.4306  -10.3833    0.0000 C   0  0
   29.6252   -9.6941    0.0000 C   0  0
    9.3624  -11.7617    0.0000 O   0  0
   11.7517  -11.7617    0.0000 C   0  0
   12.9463  -12.4509    0.0000 C   0  0
   14.1409  -11.7617    0.0000 N   0  0
   12.9463  -13.8294    0.0000 O   0  0
   12.9463   -8.3157    0.0000 O   0  0
   30.8657  -10.3833    0.0000 N   0  0
   32.0603   -9.6941    0.0000 C   0  0
   33.2550  -10.3833    0.0000 C   0  0  2  0  0  0
   34.4496   -9.6941    0.0000 C   0  0
   35.6442  -10.3833    0.0000 C   0  0
   36.7929   -9.6941    0.0000 C   0  0
   37.9875  -10.3833    0.0000 N   0  0
   39.1822   -9.6941    0.0000 C   0  0
   32.0603   -8.3157    0.0000 O   0  0
   33.2550  -11.7617    0.0000 N   0  0
   40.4228  -10.3833    0.0000 N   0  0
   39.1822   -8.3157    0.0000 N   0  0
    5.7786  -12.4509    0.0000 N   0  0
    6.9731  -11.7617    0.0000 C   0  0
    4.5840  -10.3833    0.0000 C   0  0
    4.5840  -11.7617    0.0000 C   0  0
    3.3902   -9.6941    0.0000 C   0  0
    2.1964  -10.3833    0.0000 C   0  0
    2.1964  -11.7617    0.0000 C   0  0
    3.3902  -12.4509    0.0000 C   0  0
    3.3902   -8.3157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
  5 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  2  0
  6 26  2  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 28 35  2  0
 29 36  1  6
 34 37  1  0
 34 38  2  0
 39 40  1  0
 40  1  2  0
  1 41  1  0
 41 42  1  0
 39 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 42 46  2  0
 43 47  1  0
M  END
> <Source_Id>
C13929

> <Synonyms>
Argiotoxin 659
 Argiopinin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Argiotoxin 659

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1c[nH]c2cccc(O)c12

> <MMDid>
9787

> <Molecular_Formula>
C31H53N11O5

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
11

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.423114

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    8.3024   -9.8538    0.0000 C   0  0
    9.5167  -10.5544    0.0000 C   0  0
   10.7309   -9.8538    0.0000 N   0  0
   11.9453  -10.5544    0.0000 C   0  0  2  0  0  0
   13.1596   -9.8538    0.0000 C   0  0
   14.3739  -10.5544    0.0000 N   0  0
   15.5882   -9.8538    0.0000 C   0  0
   16.8025  -10.5544    0.0000 C   0  0
   18.0168   -9.8538    0.0000 C   0  0
   19.2312  -10.5544    0.0000 C   0  0
   20.4454   -9.8538    0.0000 C   0  0
   21.6597  -10.5544    0.0000 N   0  0
   22.8741   -9.8538    0.0000 C   0  0
   24.0416  -10.5544    0.0000 C   0  0
   25.2560   -9.8538    0.0000 C   0  0
   26.4703  -10.5544    0.0000 N   0  0
   27.6846   -9.8538    0.0000 C   0  0
   28.8989  -10.5544    0.0000 C   0  0
   30.1132   -9.8538    0.0000 C   0  0
    9.5167  -11.9555    0.0000 O   0  0
   11.9453  -11.9555    0.0000 C   0  0
   13.1596  -12.6561    0.0000 C   0  0
   14.3739  -11.9555    0.0000 N   0  0
   13.1596  -14.0572    0.0000 O   0  0
   13.1596   -8.4527    0.0000 O   0  0
   31.3742  -10.5544    0.0000 C   0  0
   32.5885   -9.8538    0.0000 N   0  0
   33.8029  -10.5544    0.0000 C   0  0
   35.0171   -9.8538    0.0000 C   0  0
   36.2314  -10.5544    0.0000 C   0  0
   37.3990   -9.8538    0.0000 N   0  0
    7.0975  -10.5500    0.0000 C   0  0
    5.8912   -9.8542    0.0000 C   0  0
    4.6775  -10.5556    0.0000 C   0  0
    4.6781  -11.9574    0.0000 C   0  0
    5.8844  -12.6532    0.0000 C   0  0
    7.0981  -11.9518    0.0000 C   0  0
    5.8906   -8.4574    0.0000 O   0  0
    3.4583  -12.6622    0.0000 O   0  0
   22.8862   -8.4574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  2  0
  4 21  1  6
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 38  1  0
 35 39  1  0
 13 40  2  0
M  END
> <Source_Id>
C13931

> <Synonyms>
JSTX-3
 Joro spider toxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
JSTX-3

> <Canonical_Smiles>
NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(O)cc1O

> <MMDid>
9788

> <Molecular_Formula>
C27H47N7O6

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.358783

$$$$

  SciTegic01210910582D

 25 18  0  0  0  0            999 V2000
    0.3420   -3.1748    0.0000 Ru  0  0
   -0.7542   -2.3893    0.0000 N   0  3
   -0.7542   -3.9534    0.0000 N   0  3
    1.4822   -2.3907    0.0000 N   0  3
    1.4822   -3.9520    0.0000 N   0  3
    2.1333   -0.8382    0.0000 Ru  0  0
    3.7323   -0.8382    0.0000 N   0  3
    1.2945    0.0833    0.0000 N   0  3
    2.9665    0.0833    0.0000 N   0  3
    1.2945   -1.7569    0.0000 N   0  3
    2.9665   -1.7569    0.0000 N   0  3
    2.1278   -5.5337    0.0000 Ru  0  0
    3.7268   -5.5337    0.0000 N   0  3
    1.2932   -4.6121    0.0000 N   0  3
    2.9653   -4.6121    0.0000 N   0  3
    1.2932   -6.4524    0.0000 N   0  3
    2.9653   -6.4524    0.0000 N   0  3
    0.3447   -0.8382    0.0000 O   0  6
    0.3391   -5.5337    0.0000 O   0  6
    6.1875   -3.2958    0.0000 Cl  0  5
    6.1875   -3.2958    0.0000 Cl  0  5
    6.1875   -3.2958    0.0000 Cl  0  5
    6.1875   -3.2958    0.0000 Cl  0  5
    6.1875   -3.2958    0.0000 Cl  0  5
    6.1875   -3.2958    0.0000 Cl  0  5
 12 16  1  0
  1  4  1  0
 12 17  1  0
  6  9  1  0
 18  1  1  0
 18  6  1  0
  1  2  1  0
  1 19  1  0
 19 12  1  0
  6 10  1  0
  1  5  1  0
  6 11  1  0
  1  3  1  0
 12 13  1  0
  6  7  1  0
 12 14  1  0
 12 15  1  0
  6  8  1  0
M  CHG  8   1  10   2   1   3   1   4   1   5   1   7   1   8   1   9   1
M  CHG  8  10   1  11   1  13   1  14   1  15   1  16   1  17   1  18  -2
M  CHG  7  19  -2  20  -1  21  -1  22  -1  23  -1  24  -1  25  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SAL   1  6  20  21  22  23  24  25
M  SPA   1  1  20
M  SMT   1 6
M  SDI   1  4    5.7400   -3.9000    5.7400   -2.5700
M  SDI   1  4    7.0300   -2.5700    7.0300   -3.9000
M  END
> <Source_Id>
C13932

> <Synonyms>
Ruthenium red

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ruthenium red

> <Canonical_Smiles>
[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])[O-2][Ru+10]([NH3+])([NH3+])([NH3+])([NH3+])[O-2][Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

> <MMDid>
9789

> <Molecular_Formula>
Cl6H42N14O2Ru3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
14

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
3

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
14

> <accurate_mass>
767.90511226

$$$$

  SciTegic01210910582D

 87 89  0  0  0  0            999 V2000
   32.0133  -16.9867    0.0000 C   0  0  1  0  0  0
   33.2733  -17.6400    0.0000 C   0  0  1  0  0  0
   32.0133  -15.5867    0.0000 N   0  0
   30.8467  -17.6867    0.0000 C   0  0
   34.4400  -16.9400    0.0000 C   0  0
   33.2733  -19.0400    0.0000 O   0  0
   33.2267  -14.8400    0.0000 C   0  0
   29.6333  -16.9867    0.0000 O   0  0
   35.7000  -17.6400    0.0000 C   0  0
   33.2267  -13.4400    0.0000 O   0  0
   34.4400  -15.5400    0.0000 C   0  0
   36.8667  -16.9400    0.0000 C   0  0
   38.1733  -17.5933    0.0000 C   0  0
   39.3867  -16.8933    0.0000 C   0  0
   40.6000  -17.5933    0.0000 C   0  0
   41.8133  -16.8467    0.0000 C   0  0
   43.0267  -17.5467    0.0000 C   0  0
   44.2400  -16.8467    0.0000 C   0  0
   45.4533  -17.5467    0.0000 C   0  0
   46.6667  -16.8000    0.0000 C   0  0
   47.8800  -17.5000    0.0000 C   0  0
   49.0933  -16.8000    0.0000 C   0  0
   50.3067  -17.5000    0.0000 C   0  0
   51.5200  -16.7533    0.0000 C   0  0
   35.6533  -14.8400    0.0000 C   0  0
   36.8667  -15.5400    0.0000 C   0  0
   38.1267  -14.8400    0.0000 C   0  0
   39.3400  -15.5400    0.0000 C   0  0
   40.5533  -14.8400    0.0000 C   0  0
   41.7667  -15.5400    0.0000 C   0  0
   42.9800  -14.8400    0.0000 C   0  0
   44.1933  -15.5400    0.0000 C   0  0
   45.4067  -14.8400    0.0000 C   0  0
   46.6200  -15.5400    0.0000 C   0  0
   47.8333  -14.8400    0.0000 C   0  0
   49.0467  -15.5400    0.0000 C   0  0
   50.2600  -14.8400    0.0000 C   0  0
   51.4733  -15.5400    0.0000 C   0  0
   52.6867  -14.8400    0.0000 C   0  0
   53.9000  -15.5400    0.0000 C   0  0
   55.1133  -14.8400    0.0000 C   0  0
   56.3267  -15.5400    0.0000 C   0  0
   57.5400  -14.8400    0.0000 C   0  0
   58.7533  -15.5400    0.0000 C   0  0
   25.9933  -17.6867    0.0000 C   0  0  2  0  0  0
   25.9933  -19.0867    0.0000 C   0  0  1  0  0  0
   27.2067  -16.9867    0.0000 O   0  0
   24.7800  -16.9867    0.0000 C   0  0
   27.2067  -19.7867    0.0000 C   0  0  1  0  0  0
   24.7800  -19.7867    0.0000 O   0  0
   28.4200  -17.6867    0.0000 C   0  0  2  0  0  0
   23.7067  -17.8733    0.0000 O   0  0
   28.4200  -19.0867    0.0000 C   0  0  2  0  0  0
   27.2067  -21.1867    0.0000 O   0  0
   29.6333  -19.7867    0.0000 O   0  0
   20.0667  -18.5733    0.0000 C   0  0  2  0  0  0
   20.0667  -19.9733    0.0000 C   0  0  1  0  0  0
   21.2800  -17.8733    0.0000 O   0  0
   18.8533  -17.8733    0.0000 C   0  0
   21.2800  -20.6733    0.0000 C   0  0  1  0  0  0
   18.8533  -20.6733    0.0000 O   0  0
   22.4933  -18.5733    0.0000 C   0  0  2  0  0  0
   22.4933  -19.9733    0.0000 C   0  0  2  0  0  0
   21.2800  -22.0733    0.0000 O   0  0
   23.7067  -20.6733    0.0000 O   0  0
   17.7800  -18.5267    0.0000 O   0  0
   15.2133  -21.3733    0.0000 C   0  0  2  0  0  0
   15.2133  -22.7733    0.0000 C   0  0  2  0  0  0
   16.4267  -20.6733    0.0000 O   0  0
   14.0000  -20.6733    0.0000 C   0  0
   16.4267  -23.4733    0.0000 C   0  0  1  0  0  0
   14.0000  -23.4733    0.0000 O   0  0
   17.6400  -21.3733    0.0000 C   0  0  1  0  0  0
   12.9267  -21.5600    0.0000 O   0  0
   17.6400  -22.7733    0.0000 C   0  0  1  0  0  0
   16.4267  -24.8733    0.0000 O   0  0
   18.8533  -23.4733    0.0000 O   0  0
   13.0667  -18.5267    0.0000 C   0  0
   11.5733  -19.4133    0.0000 N   0  3
   14.1867  -19.1800    0.0000 C   0  0
   11.1067  -17.9200    0.0000 C   0  0
   10.8267  -20.7200    0.0000 C   0  0
    9.9867  -19.4133    0.0000 C   0  0
   15.3067  -18.5267    0.0000 O   0  0
   16.5200  -18.5267    0.0000 P   0  0
   16.5200  -17.2667    0.0000 O   0  0
   16.5200  -19.7867    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  1
 46 49  1  0
 46 50  1  1
 47 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  1
 51  8  1  1
 53 55  1  6
 51 53  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  1
 57 60  1  0
 57 61  1  1
 58 62  1  0
 60 63  1  0
 60 64  1  1
 62 52  1  1
 63 65  1  6
 62 63  1  0
 59 66  1  0
 67 68  1  0
 67 69  1  0
 67 70  1  1
 68 71  1  0
 68 72  1  6
 69 73  1  0
 70 74  1  0
 71 75  1  0
 71 76  1  1
 73 61  1  6
 75 77  1  1
 73 75  1  0
 78 79  1  0
 78 80  1  0
 79 81  1  0
 79 82  1  0
 79 83  1  0
 80 84  1  0
 84 85  1  0
 85 66  1  0
 85 86  1  0
 85 87  2  0
M  CHG  1  79   1
M  END
> <Source_Id>
C13937

> <Synonyms>
Cholinephosphorylmannosylneogalabiaosylceramide
 PGL3a

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cholinephosphorylmannosylneogalabiaosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCC
CCCCCC

> <MMDid>
9790

> <Molecular_Formula>
C63H122N2O21P

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1273.828324

$$$$

  SciTegic01210910582D

 87 89  0  0  0  0            999 V2000
   31.3133  -15.9133    0.0000 C   0  0  1  0  0  0
   32.5733  -16.5667    0.0000 C   0  0  1  0  0  0
   31.3133  -14.5133    0.0000 N   0  0
   30.1467  -16.6133    0.0000 C   0  0
   33.7400  -15.8667    0.0000 C   0  0
   32.5733  -17.9667    0.0000 O   0  0
   32.5267  -13.7667    0.0000 C   0  0
   28.9333  -15.9133    0.0000 O   0  0
   35.0000  -16.5667    0.0000 C   0  0
   32.5267  -12.4133    0.0000 O   0  0
   33.7400  -14.4667    0.0000 C   0  0
   36.1667  -15.8667    0.0000 C   0  0
   37.4733  -16.5200    0.0000 C   0  0
   38.6867  -15.8200    0.0000 C   0  0
   39.9000  -16.5200    0.0000 C   0  0
   41.0667  -15.7733    0.0000 C   0  0
   42.2800  -16.4733    0.0000 C   0  0
   43.4933  -15.7733    0.0000 C   0  0
   44.7067  -16.4733    0.0000 C   0  0
   45.9200  -15.7267    0.0000 C   0  0
   47.1333  -16.4267    0.0000 C   0  0
   48.3467  -15.7267    0.0000 C   0  0
   49.5600  -16.4267    0.0000 C   0  0
   50.7733  -15.6800    0.0000 C   0  0
   34.9533  -13.7667    0.0000 C   0  0
   36.1667  -14.4667    0.0000 C   0  0
   37.4267  -13.7667    0.0000 C   0  0
   38.6400  -14.4667    0.0000 C   0  0
   39.8533  -13.7667    0.0000 C   0  0
   41.0200  -14.4667    0.0000 C   0  0
   42.2333  -13.7667    0.0000 C   0  0
   43.4467  -14.4667    0.0000 C   0  0
   44.6600  -13.7667    0.0000 C   0  0
   45.8733  -14.4667    0.0000 C   0  0
   47.0867  -13.7667    0.0000 C   0  0
   48.3000  -14.4667    0.0000 C   0  0
   49.5133  -13.7667    0.0000 C   0  0
   50.7267  -14.4667    0.0000 C   0  0
   51.9400  -13.7667    0.0000 C   0  0
   53.1533  -14.4667    0.0000 C   0  0
   54.3667  -13.7667    0.0000 C   0  0
   55.5800  -14.4667    0.0000 C   0  0
   56.7933  -13.7667    0.0000 C   0  0
   58.0067  -14.4667    0.0000 C   0  0
   25.2933  -16.6133    0.0000 C   0  0  2  0  0  0
   25.2933  -18.0133    0.0000 C   0  0  1  0  0  0
   26.5067  -15.9133    0.0000 O   0  0
   24.0800  -15.9133    0.0000 C   0  0
   26.5067  -18.7133    0.0000 C   0  0  1  0  0  0
   24.0800  -18.7133    0.0000 O   0  0
   27.7200  -16.6133    0.0000 C   0  0  2  0  0  0
   23.0067  -16.8000    0.0000 O   0  0
   27.7200  -18.0133    0.0000 C   0  0  2  0  0  0
   26.5067  -20.1133    0.0000 O   0  0
   28.9333  -18.7133    0.0000 O   0  0
   19.3667  -17.5000    0.0000 C   0  0  2  0  0  0
   19.3667  -18.9000    0.0000 C   0  0  1  0  0  0
   20.5800  -16.8000    0.0000 O   0  0
   18.1533  -16.8000    0.0000 C   0  0
   20.5800  -19.6000    0.0000 C   0  0  1  0  0  0
   18.1533  -19.6000    0.0000 O   0  0
   21.7933  -17.5000    0.0000 C   0  0  2  0  0  0
   21.7933  -18.9000    0.0000 C   0  0  2  0  0  0
   20.5800  -21.0000    0.0000 O   0  0
   23.0067  -19.6000    0.0000 O   0  0
   16.9400  -17.5000    0.0000 O   0  0
   13.3000  -18.2000    0.0000 C   0  0  2  0  0  0
   13.3000  -19.6000    0.0000 C   0  0  1  0  0  0
   14.5133  -17.5000    0.0000 O   0  0
   12.0867  -17.5000    0.0000 C   0  0
   14.5133  -20.3000    0.0000 C   0  0  1  0  0  0
   12.0867  -20.3000    0.0000 O   0  0
   15.7267  -18.2000    0.0000 C   0  0  2  0  0  0
   11.0133  -18.3867    0.0000 O   0  0
   15.7267  -19.6000    0.0000 C   0  0  2  0  0  0
   14.5133  -21.7000    0.0000 O   0  0
   16.9400  -20.3000    0.0000 O   0  0
    6.3000  -18.3867    0.0000 C   0  0
    4.8067  -19.2733    0.0000 N   0  3
    7.4200  -19.0400    0.0000 C   0  0
    4.3400  -17.7800    0.0000 C   0  0
    4.0600  -20.5800    0.0000 C   0  0
    3.2200  -19.2733    0.0000 C   0  0
    8.5400  -18.3867    0.0000 O   0  0
    9.7533  -18.3867    0.0000 P   0  0
    9.7533  -17.1267    0.0000 O   0  0
    9.7533  -19.6467    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  1
 46 49  1  0
 46 50  1  1
 47 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  1
 51  8  1  1
 53 55  1  6
 51 53  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  1
 57 60  1  0
 57 61  1  1
 58 62  1  0
 60 63  1  0
 60 64  1  1
 62 52  1  1
 63 65  1  6
 62 63  1  0
 59 66  1  0
 67 68  1  0
 67 69  1  0
 67 70  1  1
 68 71  1  0
 68 72  1  1
 69 73  1  0
 70 74  1  0
 71 75  1  0
 71 76  1  1
 73 66  1  1
 75 77  1  6
 73 75  1  0
 78 79  1  0
 78 80  1  0
 79 81  1  0
 79 82  1  0
 79 83  1  0
 80 84  1  0
 84 85  1  0
 85 74  1  0
 85 86  1  0
 85 87  2  0
M  CHG  1  79   1
M  END
> <Source_Id>
C13938

> <Synonyms>
Cholinephosphorylneogalatriaosylceramide
 PGL3b

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cholinephosphorylneogalatriaosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCC
CCCCC

> <MMDid>
9791

> <Molecular_Formula>
C63H122N2O21P

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1273.828324

$$$$

  SciTegic01210910582D

 62 69  0  0  1  0            999 V2000
   17.9093  -11.8975    0.0000 C   0  0
   17.9092  -15.6249    0.0000 C   0  0
   19.0740  -11.2452    0.0000 C   0  0
   16.7446  -11.2452    0.0000 C   0  0
   19.0740  -16.2772    0.0000 C   0  0
   16.7444  -16.2772    0.0000 C   0  0
   19.0740   -9.8941    0.0000 C   0  0
   20.2388  -11.9441    0.0000 C   0  0
   16.7445   -9.8475    0.0000 C   0  0
   15.5331  -11.8975    0.0000 C   0  0
   19.0740  -17.6749    0.0000 C   0  0
   20.2853  -15.6249    0.0000 C   0  0
   16.7444  -17.6749    0.0000 C   0  0
   15.5330  -15.6249    0.0000 C   0  0
   17.9093   -9.1952    0.0000 C   0  0
   20.2854   -9.1952    0.0000 C   0  0
   21.4502  -11.2452    0.0000 C   0  0
   15.5331   -9.1952    0.0000 C   0  0
   14.3682  -11.2452    0.0000 C   0  0
   17.9092  -18.3272    0.0000 C   0  0
   20.2387  -18.3737    0.0000 C   0  0
   21.4501  -16.3237    0.0000 C   0  0
   15.5330  -18.3272    0.0000 C   0  0
   14.3682  -16.2772    0.0000 C   0  0
   17.9093   -7.7975    0.0000 O   0  0
   21.4502   -9.8941    0.0000 C   0  0
   20.2854   -7.8441    0.0000 O   0  0
   22.6149  -11.9441    0.0000 C   0  0
   15.5331   -7.7975    0.0000 O   0  0
   14.3682   -9.8475    0.0000 C   0  0
   17.9092  -19.7249    0.0000 O   0  0
   21.4501  -17.6749    0.0000 C   0  0
   20.2387  -19.7249    0.0000 O   0  0
   22.6149  -15.6249    0.0000 C   0  0
   15.5330  -19.7249    0.0000 O   0  0
   14.3682  -17.6749    0.0000 C   0  0
   23.7798  -11.2452    0.0000 O   0  0
   22.6149  -13.2952    0.0000 O   0  0
   14.3682   -7.1452    0.0000 C   0  0  2  0  0  0
   23.8263  -16.3237    0.0000 O   0  0
   22.6149  -14.2737    0.0000 O   0  0
   14.3682  -20.3772    0.0000 C   0  0  2  0  0  0
   14.3682   -5.7474    0.0000 O   0  0
   13.1569   -7.7975    0.0000 C   0  0  1  0  0  0
   13.1568  -19.6783    0.0000 O   0  0
   14.3682  -21.7284    0.0000 C   0  0  1  0  0  0
   13.1569   -5.0951    0.0000 C   0  0  1  0  0  0
   11.9921   -7.1452    0.0000 C   0  0  2  0  0  0
   13.2035   -9.1952    0.0000 O   0  0
   11.9920  -20.3772    0.0000 C   0  0  1  0  0  0
   13.1568  -22.4273    0.0000 C   0  0  2  0  0  0
   15.5330  -22.4273    0.0000 O   0  0
   11.9921   -5.7941    0.0000 C   0  0  2  0  0  0
   13.1569   -3.7440    0.0000 C   0  0
   10.8273   -7.8441    0.0000 O   0  0
   11.9920  -21.7284    0.0000 C   0  0  2  0  0  0
   10.7807  -19.6783    0.0000 C   0  0
   13.1568  -23.7784    0.0000 O   0  0
   10.7807   -5.0951    0.0000 O   0  0
   11.9921   -3.0451    0.0000 O   0  0
   10.7807  -22.4273    0.0000 O   0  0
    9.6159  -20.3772    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  1  0
 12 22  2  0
 13 23  1  0
 14 24  2  0
 15 25  2  0
 16 26  2  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  2  0
 20 31  2  0
 21 32  2  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 23 36  2  0
 28 37  1  0
 28 38  2  0
 39 29  1  1
 34 40  1  0
 34 41  2  0
 42 35  1  1
 39 43  1  0
 39 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  1  0
 44 48  1  0
 44 49  1  6
 45 50  1  0
 46 51  1  0
 46 52  1  6
 47 53  1  0
 47 54  1  1
 48 55  1  1
 50 56  1  0
 50 57  1  1
 51 58  1  1
 53 59  1  6
 54 60  1  0
 56 61  1  6
  9 15  1  0
 13 20  1  0
 17 26  1  0
 19 30  1  0
 22 32  1  0
 24 36  1  0
 48 53  1  0
 51 56  1  0
 57 62  1  0
M  END
> <Source_Id>
C13940

> <Synonyms>
Sennoside
 Sennoside A&B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sennoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
9792

> <Molecular_Formula>
C42H38O20

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.19565

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   20.8728  -17.1382    0.0000 C   0  0
   22.0893  -16.4363    0.0000 C   0  0
   19.6562  -16.4363    0.0000 C   0  0
   23.2942  -17.1382    0.0000 C   0  0
   18.4514  -17.1382    0.0000 C   0  0
   24.5107  -16.4363    0.0000 C   0  0
   17.2348  -16.4363    0.0000 C   0  0
   25.7156  -17.1382    0.0000 C   0  0
   16.0301  -17.1382    0.0000 C   0  0
   14.8136  -16.4363    0.0000 C   0  0
   13.6029  -17.1441    0.0000 O   0  0
   14.7727  -15.0385    0.0000 O   0  0
   16.0332  -18.5265    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
M  END
> <Source_Id>
C13945
LMFA01060001

> <Synonyms>
2-Oxodecanoic acid
 2-Oxodecanoate
LMFA01060001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxodecanoic acid

> <Canonical_Smiles>
CCCCCCCCC(=O)C(=O)O

> <MMDid>
9793

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   13.4745  -15.8859    0.0000 O   0  0
   14.6887  -15.1849    0.0000 C   0  0
   15.9029  -15.8859    0.0000 C   0  0
   17.1170  -15.1849    0.0000 C   0  0
   18.3312  -15.8859    0.0000 C   0  0
   14.6887  -13.7829    0.0000 O   0  0
   15.9047  -17.2880    0.0000 O   0  0
   16.8860  -18.2694    0.0000 C   0  0
   19.5586  -15.1774    0.0000 C   0  0
   20.7624  -15.8725    0.0000 C   0  0
   22.1667  -15.8667    0.0000 C   0  0
   23.3800  -15.1667    0.0000 C   0  0
   24.5922  -15.8671    0.0000 C   0  0
   25.8059  -15.1669    0.0000 C   0  0
   27.0186  -15.8675    0.0000 C   0  0
   28.2327  -15.1671    0.0000 C   0  0
   29.4452  -15.8677    0.0000 C   0  0
   30.6594  -15.1672    0.0000 C   0  0
   31.8718  -15.8677    0.0000 C   0  0
   33.0861  -15.1672    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C13946
LMFA01080008

> <Synonyms>
2-Methoxy-6Z-hexadecenoic acid
 2-Methoxy-6Z-hexadecenoate
 (6Z)-2-Methoxyhexadecenoic acid
LMFA01080008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxy-6Z-hexadecenoic acid

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCCC(OC)C(=O)O

> <MMDid>
9794

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   13.5134  -15.9234    0.0000 O   0  0
   14.7269  -15.2228    0.0000 C   0  0
   15.9404  -15.9234    0.0000 C   0  0
   17.1538  -15.2228    0.0000 C   0  0
   18.3673  -15.9234    0.0000 C   0  0
   14.7269  -13.8217    0.0000 O   0  0
   15.9422  -17.3247    0.0000 O   0  0
   16.9230  -18.3056    0.0000 C   0  0
   19.5940  -15.2154    0.0000 C   0  0
   20.7971  -15.9101    0.0000 C   0  0
   22.0258  -15.2133    0.0000 C   0  0
   23.2382  -15.9133    0.0000 C   0  0
   24.4506  -15.2133    0.0000 C   0  0
   25.6631  -15.9133    0.0000 C   0  0
   26.8755  -15.2133    0.0000 C   0  0
   28.0879  -15.9133    0.0000 C   0  0
   29.3004  -15.2133    0.0000 C   0  0
   30.5128  -15.9133    0.0000 C   0  0
   31.7253  -15.2133    0.0000 C   0  0
   32.9377  -15.9133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C13947
LMFA01080009

> <Synonyms>
2-Methoxyhexadecanoic acid
 2-Methoxyhexadecanoate
LMFA01080009

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methoxyhexadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(OC)C(=O)O

> <MMDid>
9795

> <Molecular_Formula>
C17H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.250795

$$$$

  SciTegic01210910582D

 19 18  0  0  0  0            999 V2000
   20.8671  -17.1335    0.0000 C   0  0
   22.0832  -16.4318    0.0000 C   0  0
   19.6508  -16.4318    0.0000 C   0  0
   23.2878  -17.1335    0.0000 C   0  0
   18.4464  -17.1335    0.0000 C   0  0
   24.5040  -16.4318    0.0000 C   0  0
   17.2301  -16.4318    0.0000 C   0  0
   25.7086  -17.1335    0.0000 C   0  0
   16.0257  -17.1335    0.0000 C   0  0
   26.9247  -16.4318    0.0000 C   0  0
   14.8095  -16.4318    0.0000 C   0  0
   28.1408  -17.1335    0.0000 C   0  0
   13.5992  -17.1394    0.0000 O   0  0
   14.8153  -15.0344    0.0000 O   0  0
   29.3454  -16.4318    0.0000 C   0  0
   30.5615  -17.1335    0.0000 C   0  0
   31.7719  -16.4318    0.0000 C   0  0
   32.9823  -17.1335    0.0000 C   0  0
   34.2072  -16.4291    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C13948
LMFA01090034

> <Synonyms>
16-Fluorohexadecanoic acid
 16-Fluoropalmitic acid
LMFA01090034

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
16-Fluorohexadecanoic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCF

> <MMDid>
9796

> <Molecular_Formula>
C16H31FO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.2308082

$$$$

  SciTegic01210910582D

 20 19  0  0  0  0            999 V2000
   20.8671  -17.1335    0.0000 C   0  0
   22.0832  -16.4318    0.0000 C   0  0
   19.6508  -16.4318    0.0000 C   0  0
   23.2878  -17.1335    0.0000 C   0  0
   18.4464  -17.1335    0.0000 C   0  0
   24.5040  -16.4318    0.0000 C   0  0
   17.2301  -16.4318    0.0000 C   0  0
   25.7086  -17.1335    0.0000 C   0  0
   16.0257  -17.1335    0.0000 C   0  0
   26.9247  -16.4318    0.0000 C   0  0
   14.8095  -16.4318    0.0000 C   0  0
   28.1408  -17.1335    0.0000 C   0  0
   13.5992  -17.1394    0.0000 O   0  0
   14.8153  -15.0344    0.0000 O   0  0
   29.3454  -16.4318    0.0000 C   0  0
   30.5615  -17.1335    0.0000 C   0  0
   31.7719  -16.4318    0.0000 C   0  0
   32.9823  -17.1335    0.0000 C   0  0
   24.5069  -15.0267    0.0000 Cl  0  0
   25.7057  -18.5266    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
  8 20  1  0
M  END
> <Source_Id>
C13949
LMFA01090044

> <Synonyms>
9-Chloro-10-hydroxyhexadecanoic acid
 9-Chloro-10-hydroxypalmitic acid
 9-Chloro-10-hydroxypalmitate
LMFA01090044

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9-Chloro-10-hydroxyhexadecanoic acid

> <Canonical_Smiles>
CCCCCCC(O)C(Cl)CCCCCCCC(=O)O

> <MMDid>
9797

> <Molecular_Formula>
C16H31ClO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.19617271

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
   32.1888  -27.8716    0.0000 C   0  0  2  0  0  0
   33.2743  -25.6535    0.0000 N   0  0
   31.0562  -27.0694    0.0000 O   0  0
   31.8113  -29.1457    0.0000 C   0  0  1  0  0  0
   32.0945  -24.9457    0.0000 C   0  0
   34.5012  -24.9457    0.0000 C   0  0
   29.9708  -27.8716    0.0000 C   0  0  1  0  0  0
   30.4428  -29.1457    0.0000 C   0  0  1  0  0  0
   32.6135  -30.2785    0.0000 O   0  0
   32.0945  -23.5770    0.0000 N   0  0
   30.9147  -25.6063    0.0000 O   0  0
   34.5012  -23.5770    0.0000 C   0  0
   28.6966  -27.4469    0.0000 C   0  0
   29.6405  -30.2785    0.0000 O   0  0
   33.2743  -22.8692    0.0000 C   0  0
   28.4135  -26.0782    0.0000 O   0  0
   33.2743  -21.5007    0.0000 O   0  0
   26.9977  -26.0782    0.0000 P   0  0
   25.6292  -26.0782    0.0000 O   0  0
   26.9977  -27.4469    0.0000 O   0  0
   26.9977  -24.7097    0.0000 O   0  0
   24.2606  -26.0782    0.0000 P   0  0
   22.8921  -26.0782    0.0000 O   0  0
   24.2606  -27.4469    0.0000 O   0  0
   24.2606  -24.7097    0.0000 O   0  0
   21.7122  -26.7862    0.0000 C   0  0  2  0  0  0
   21.7122  -28.1548    0.0000 C   0  0  1  0  0  0
   20.5324  -26.0782    0.0000 O   0  0
   20.5324  -28.8626    0.0000 C   0  0  2  0  0  0
   22.8921  -28.8626    0.0000 N   0  0
   19.3526  -26.7862    0.0000 C   0  0  1  0  0  0
   19.3526  -28.1548    0.0000 C   0  0  2  0  0  0
   20.5324  -30.2312    0.0000 O   0  0
   18.1255  -26.0782    0.0000 C   0  0
   18.1255  -28.8626    0.0000 O   0  0
   16.8986  -26.7862    0.0000 O   0  0
   18.1255  -24.7097    0.0000 O   0  0
   22.9155  -30.2528    0.0000 C   0  0
   21.9995  -31.4108    0.0000 C   0  0
   24.0548  -30.9644    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 34  1  1
 32 35  1  1
 34 36  1  0
 34 37  2  0
  7  8  1  0
 12 15  1  0
 31 32  1  0
 30 38  1  0
 38 39  1  0
 38 40  2  0
M  END
> <Source_Id>
C13952

> <Synonyms>
UDP-N-acetyl-D-galactosaminuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosaminuronic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(=O)O

> <MMDid>
9798

> <Molecular_Formula>
C17H25N3O18P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.060841

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   13.2240  -19.8296    0.0000 O   0  0
   14.4365  -19.1296    0.0000 C   0  0
   15.6488  -19.8296    0.0000 C   0  0
   16.8613  -19.1296    0.0000 C   0  0
   18.0739  -19.8296    0.0000 C   0  0
   14.4365  -17.7295    0.0000 O   0  0
   19.2740  -19.1365    0.0000 C   0  0
   20.4837  -19.8348    0.0000 C   0  0
   21.6987  -19.1331    0.0000 C   0  0
   22.9113  -19.8331    0.0000 C   0  0
   24.1250  -19.1323    0.0000 C   0  0
   25.5260  -19.1325    0.0000 C   0  0
   26.7393  -19.8325    0.0000 C   0  0
   27.9515  -19.1321    0.0000 C   0  0
   29.3527  -19.1325    0.0000 C   0  0
   30.5661  -19.8325    0.0000 C   0  0
   31.7783  -19.1321    0.0000 C   0  0
   32.9920  -19.8323    0.0000 C   0  0
   34.2047  -19.1316    0.0000 C   0  0
   35.4188  -19.8321    0.0000 C   0  0
   27.5887  -17.7781    0.0000 N   0  3
   26.2247  -17.4126    0.0000 O   0  0
   28.5724  -16.7942    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END
> <Source_Id>
C13958
LMFA01120002

> <Synonyms>
12-Nitro-9Z,12Z-octadecadienoic acid
 12-Nitro-9Z,12Z-octadecadienoate
 (9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid
LMFA01120002

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12-Nitro-9Z,12Z-octadecadienoic acid

> <Canonical_Smiles>
CCCCC\C=C(/C\C=C/CCCCCCCC(=O)O)\[N+](=O)[O-]

> <MMDid>
9799

> <Molecular_Formula>
C18H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.225309

$$$$

  SciTegic01210910582D

 28 27  0  0  1  0            999 V2000
   28.0551  -15.1827    0.0000 C   0  0
   28.0543  -16.5525    0.0000 C   0  0  2  0  0  0
   26.8777  -14.4791    0.0000 C   0  0
   29.2570  -14.4804    0.0000 C   0  0
   29.2385  -17.2381    0.0000 C   0  0  2  0  0  0
   26.8706  -17.2244    0.0000 O   0  0
   26.8785  -13.0978    0.0000 C   0  0
   29.2576  -13.0991    0.0000 C   0  0
   30.4166  -16.5596    0.0000 N   0  0
   29.2318  -19.4278    0.0000 C   0  0
   28.0565  -12.4194    0.0000 C   0  0
   31.6005  -17.2452    0.0000 C   0  0
   28.0413  -20.1063    0.0000 O   0  0
   28.0574  -11.0497    0.0000 N   0  3
   32.7914  -16.5666    0.0000 C   0  0
   31.5999  -18.6149    0.0000 O   0  0
   26.8800  -10.3641    0.0000 O   0  0
   29.2365  -10.3540    0.0000 O   0  5
   33.9684  -17.2522    0.0000 Cl  0  0
   32.7521  -15.1968    0.0000 Cl  0  0
   26.8562  -19.4141    0.0000 C   0  0
   25.6867  -20.0816    0.0000 C   0  0
   24.5322  -19.4072    0.0000 C   0  0
   23.3568  -20.0780    0.0000 C   0  0
   22.2051  -19.4055    0.0000 O   0  5
   26.8631  -18.0409    0.0000 O   0  0
   23.3480  -21.4638    0.0000 O   0  0
   20.2386  -19.3418    0.0000 Na  0  3
  5  9  1  6
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
  8 11  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 24 27  2  0
M  CHG  4  14   1  18  -1  25  -1  28   1
M  END
> <Source_Id>
C13962

> <Synonyms>
Chloramphenicol sodium succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chloramphenicol sodium succinate

> <Canonical_Smiles>
[Na+].O[C@@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
9800

> <Molecular_Formula>
C15H15Cl2N2NaO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.01031842

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   11.1067  -16.8467    0.0000 C   0  0
   11.1067  -18.2467    0.0000 C   0  0
   12.3191  -18.9467    0.0000 C   0  0
   13.5315  -18.2467    0.0000 C   0  0
   13.5315  -16.8467    0.0000 C   0  0  2  0  0  0
   12.3191  -16.1467    0.0000 C   0  0  1  0  0  0
   14.7440  -18.9467    0.0000 C   0  0
   15.9564  -18.2467    0.0000 C   0  0
   15.9564  -16.8467    0.0000 C   0  0  1  0  0  0
   14.7440  -16.1467    0.0000 C   0  0  2  0  0  0
   17.1715  -16.1451    0.0000 C   0  0
   14.7440  -14.7467    0.0000 C   0  0
   15.9584  -14.0455    0.0000 C   0  0
   15.9600  -12.6467    0.0000 C   0  0  1  0  0  0
   17.1732  -11.9480    0.0000 O   0  0
   17.1748  -10.5480    0.0000 C   0  0
   15.9631   -9.8467    0.0000 C   0  0
   14.7499  -10.5453    0.0000 C   0  0  1  0  0  0
   14.7484  -11.9453    0.0000 C   0  0
   18.3875   -9.8497    0.0000 O   0  0
   13.5364   -9.8429    0.0000 O   0  0
   12.3200  -14.7467    0.0000 O   0  0
   11.1080  -14.0459    0.0000 C   0  0
    9.8942  -14.7467    0.0000 C   0  0  2  0  0  0
    8.6818  -14.0467    0.0000 C   0  0
    7.4694  -14.7467    0.0000 C   0  0
   11.1085  -12.6467    0.0000 O   0  0
    9.8942  -16.1467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  1
 10 12  1  1
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 16 20  2  0
 18 21  1  1
  6 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  2  0
 24 28  1  1
M  END
> <Source_Id>
C13963

> <Synonyms>
Mevastatin
 Compactin
 ML-236B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mevastatin

> <Canonical_Smiles>
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <MMDid>
9801

> <Molecular_Formula>
C23H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.240625

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   25.4800  -16.4500    0.0000 Ca  0  2
   30.5200  -15.2600    0.0000 C   0  0  2  0  0  0
   31.9200  -15.2600    0.0000 C   0  0  1  0  0  0
   31.2200  -14.0700    0.0000 O   0  0
   29.3300  -16.0300    0.0000 P   0  0
   33.1100  -16.0300    0.0000 C   0  0
   28.0700  -16.7300    0.0000 O   0  0
   28.6300  -14.7700    0.0000 O   0  5
   30.0300  -17.2200    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  2  1  0
  2  5  1  1
  3  6  1  1
  5  7  2  0
  5  8  1  0
  5  9  1  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <Source_Id>
C13964

> <Synonyms>
Fosfomycin calcium
 Calcium phosphomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fosfomycin calcium

> <Canonical_Smiles>
[Ca+2].C[C@@H]1O[C@@H]1P(=O)([O-])[O-]

> <MMDid>
9802

> <Molecular_Formula>
C3H5CaO4P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.9551382

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   28.1055  -16.3351    0.0000 C   0  0  2  0  0  0
   28.1055  -17.7206    0.0000 C   0  0
   29.4910  -17.7206    0.0000 N   0  0
   29.4910  -16.3351    0.0000 C   0  0  2  0  0  0
   30.8073  -18.1362    0.0000 C   0  0  2  0  0  0
   31.6384  -17.0279    0.0000 C   0  0
   30.8073  -15.9195    0.0000 S   0  0
   32.6083  -17.9977    0.0000 C   0  0
   32.6083  -16.0580    0.0000 C   0  0
   31.2921  -19.5217    0.0000 C   0  0
   32.6775  -19.5217    0.0000 O   0  5
   30.4608  -20.6302    0.0000 O   0  0
   26.9279  -15.6423    0.0000 N   0  0
   25.7502  -16.3351    0.0000 C   0  0
   26.9279  -18.4134    0.0000 O   0  0
   25.7502  -17.7206    0.0000 O   0  0
   24.5033  -15.6423    0.0000 C   0  0
   23.2914  -16.3689    0.0000 C   0  0
   24.4797  -14.2179    0.0000 C   0  0
   22.0498  -15.6791    0.0000 O   0  5
   23.3148  -17.7722    0.0000 O   0  0
   25.7227  -13.4722    0.0000 C   0  0
   25.6990  -12.0505    0.0000 C   0  0
   24.4559  -11.3603    0.0000 C   0  0
   23.2128  -12.1059    0.0000 C   0  0
   23.2366  -13.5277    0.0000 C   0  0
   20.1041  -15.7105    0.0000 Na  0  3
   34.0900  -19.6000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 26  1  0
M  CHG  4  11  -1  20  -1  27   1  28   1
M  END
> <Source_Id>
C13967

> <Synonyms>
Carbenicillin sodium
 Carbenicillin disodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbenicillin sodium

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
9803

> <Molecular_Formula>
C17H16N2Na2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.052449

$$$$

  SciTegic01210910582D

 32 34  0  0  1  0            999 V2000
   27.2692  -14.8820    0.0000 C   0  0  2  0  0  0
   27.2692  -16.2803    0.0000 N   0  0
   28.4801  -16.9792    0.0000 C   0  0
   29.6909  -16.2803    0.0000 C   0  0
   29.6909  -14.8820    0.0000 C   0  0
   28.4801  -14.1828    0.0000 S   0  0
   25.8709  -14.8820    0.0000 C   0  0  1  0  0  0
   25.8709  -16.2803    0.0000 C   0  0
   24.6601  -14.1828    0.0000 N   0  0
   23.4491  -14.8820    0.0000 C   0  0
   23.4491  -16.2803    0.0000 O   0  0
   24.6601  -16.9792    0.0000 O   0  0
   22.2381  -14.1828    0.0000 C   0  0  1  0  0  0
   30.9204  -16.9904    0.0000 C   0  0
   28.4801  -18.3772    0.0000 C   0  0
   27.2524  -19.0862    0.0000 O   0  0
   29.6740  -19.0667    0.0000 O   0  5
   21.0078  -14.8937    0.0000 C   0  0
   19.7984  -14.1953    0.0000 C   0  0
   18.5889  -14.8937    0.0000 C   0  0
   18.5889  -16.2902    0.0000 C   0  0
   19.7984  -16.9884    0.0000 C   0  0
   21.0078  -16.2902    0.0000 C   0  0
   22.2381  -12.7800    0.0000 O   0  0
   32.1363  -16.2887    0.0000 S   0  0
   33.3469  -16.9879    0.0000 C   0  0
   33.7838  -18.3140    0.0000 N   0  0
   35.1831  -18.3119    0.0000 N   0  0
   35.6134  -16.9806    0.0000 N   0  0
   34.4803  -16.1598    0.0000 N   0  0
   34.4776  -14.7513    0.0000 C   0  0
   31.1889  -19.0917    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
M  CHG  2  17  -1  32   1
M  END
> <Source_Id>
C13968

> <Synonyms>
Cefamandole sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefamandole sodium

> <Canonical_Smiles>
[Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)[O-]

> <MMDid>
9804

> <Molecular_Formula>
C18H17N6NaO5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.059956

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   26.9117  -15.5512    0.0000 C   0  0  2  0  0  0
   26.9117  -16.9469    0.0000 C   0  0
   28.3074  -16.9469    0.0000 N   0  0
   28.3074  -15.5512    0.0000 C   0  0  2  0  0  0
   29.6334  -17.3656    0.0000 C   0  0  2  0  0  0
   30.4709  -16.2490    0.0000 C   0  0
   29.6334  -15.1324    0.0000 S   0  0
   31.4479  -17.2261    0.0000 C   0  0
   31.4479  -15.2720    0.0000 C   0  0
   30.1219  -18.7615    0.0000 C   0  0
   31.5177  -18.7615    0.0000 O   0  5
   29.2845  -19.8781    0.0000 O   0  0
   25.7253  -14.8533    0.0000 N   0  0
   24.5388  -15.5512    0.0000 C   0  0
   25.7253  -17.6448    0.0000 O   0  0
   24.5388  -16.9469    0.0000 O   0  0
   23.2826  -14.8533    0.0000 C   0  0
   23.2826  -13.4468    0.0000 C   0  0
   22.0646  -12.7435    0.0000 C   0  0
   20.8465  -13.4468    0.0000 C   0  0
   20.8465  -14.8533    0.0000 C   0  0
   22.0646  -15.5565    0.0000 C   0  0
   24.4834  -12.7536    0.0000 O   0  0
   24.4834  -11.3471    0.0000 C   0  0
   22.0645  -16.9778    0.0000 O   0  0
   20.8526  -17.6775    0.0000 C   0  0
   33.1229  -18.8312    0.0000 Na  0  3
   33.4019  -20.6457    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 18 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
M  CHG  2  11  -1  27   1
M  END
> <Source_Id>
C13973

> <Synonyms>
Methicillin sodium
 Meticillin sodium
 Sodium methicillin monohydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methicillin sodium

> <Canonical_Smiles>
O.[Na+].COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-]

> <MMDid>
9805

> <Molecular_Formula>
C17H21N2NaO7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.096719

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   28.8492  -16.2573    0.0000 C   0  0  2  0  0  0
   28.8492  -17.6614    0.0000 C   0  0
   30.2534  -17.6614    0.0000 N   0  0
   30.2534  -16.2573    0.0000 C   0  0  2  0  0  0
   31.5888  -18.0954    0.0000 C   0  0  2  0  0  0
   32.4140  -16.9594    0.0000 C   0  0
   31.5888  -15.8233    0.0000 S   0  0
   33.4068  -17.9523    0.0000 C   0  0
   33.4068  -15.9665    0.0000 C   0  0
   32.0189  -19.4190    0.0000 C   0  0
   33.4229  -19.4190    0.0000 O   0  5
   31.1909  -20.5584    0.0000 O   0  0
   27.6360  -15.5569    0.0000 N   0  0
   26.4228  -16.2573    0.0000 C   0  0
   27.6360  -18.3618    0.0000 O   0  0
   25.1930  -15.5472    0.0000 C   0  0
   23.9939  -16.2397    0.0000 C   0  0
   26.4227  -17.6517    0.0000 O   0  0
   22.8074  -15.5546    0.0000 O   0  0
   23.9937  -17.6515    0.0000 O   0  0
   21.6145  -16.2434    0.0000 C   0  0
   25.1930  -14.1498    0.0000 C   0  0
   26.4215  -13.4405    0.0000 C   0  0
   26.4214  -12.0396    0.0000 C   0  0
   25.2082  -11.3393    0.0000 C   0  0
   23.9797  -12.0487    0.0000 C   0  0
   23.9798  -13.4495    0.0000 C   0  0
   20.4247  -15.5565    0.0000 C   0  0
   19.2115  -16.2569    0.0000 C   0  0
   19.2115  -17.6577    0.0000 C   0  0
   20.4013  -18.3446    0.0000 C   0  0
   21.6145  -17.6442    0.0000 C   0  0
   35.0002  -19.4601    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 32  1  0
M  CHG  2  11  -1  33   1
M  END
> <Source_Id>
C13976

> <Synonyms>
Carfecillin sodium
 Carbenicillin phenyl sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carfecillin sodium

> <Canonical_Smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
9806

> <Molecular_Formula>
C23H21N2NaO6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.101804

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   25.9982  -12.9981    0.0000 C   0  0  2  0  0  0
   25.9982  -14.3963    0.0000 C   0  0
   27.3964  -14.3963    0.0000 N   0  0
   27.3964  -12.9981    0.0000 C   0  0  2  0  0  0
   28.7248  -14.8158    0.0000 C   0  0  2  0  0  0
   29.5637  -13.6972    0.0000 C   0  0
   28.7248  -12.5786    0.0000 S   0  0
   30.5425  -14.6760    0.0000 C   0  0
   30.5425  -12.7184    0.0000 C   0  0
   29.2141  -16.1441    0.0000 C   0  0
   30.6124  -16.1441    0.0000 O   0  0
   28.3752  -17.3326    0.0000 O   0  0
   24.8097  -12.2990    0.0000 N   0  0
   23.6212  -12.9981    0.0000 C   0  0
   24.8097  -15.0954    0.0000 O   0  0
   23.6212  -14.3963    0.0000 O   0  0
   22.3628  -12.2990    0.0000 C   0  0  1  0  0  0
   21.1743  -12.9981    0.0000 C   0  0
   22.3628  -10.9007    0.0000 N   0  0
   19.9858  -12.2990    0.0000 C   0  0
   18.7273  -12.9981    0.0000 C   0  0
   18.7273  -14.3963    0.0000 C   0  0
   19.9858  -15.0954    0.0000 C   0  0
   21.1743  -14.3963    0.0000 C   0  0
   31.3115  -17.4025    0.0000 C   0  0
   32.7097  -17.4025    0.0000 C   0  0
   30.8920  -18.7309    0.0000 O   0  0
   32.0106  -19.5698    0.0000 C   0  0
   33.1292  -18.7309    0.0000 C   0  0
   32.0106  -20.9681    0.0000 O   0  0
   34.4944  -19.0329    0.0000 C   0  0
   35.4386  -18.0016    0.0000 C   0  0
   35.0191  -16.6733    0.0000 C   0  0
   33.6540  -16.3712    0.0000 C   0  0
   34.5275  -13.8370    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 26 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 26 34  2  0
M  END
> <Source_Id>
C13978

> <Synonyms>
Talampicillin hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Talampicillin hydrochloride

> <Canonical_Smiles>
Cl.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45

> <MMDid>
9807

> <Molecular_Formula>
C24H24ClN3O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.10743571

$$$$

  SciTegic01210910582D

 28 30  0  0  1  0            999 V2000
   27.5800  -15.5697    0.0000 C   0  0  2  0  0  0
   27.5800  -16.9415    0.0000 C   0  0
   28.9517  -16.9415    0.0000 N   0  0
   28.9517  -15.5697    0.0000 C   0  0  2  0  0  0
   30.2548  -17.3528    0.0000 C   0  0  2  0  0  0
   31.0776  -16.2554    0.0000 C   0  0
   30.2548  -15.1581    0.0000 S   0  0
   32.0379  -17.2156    0.0000 C   0  0
   32.0379  -15.2953    0.0000 C   0  0
   30.7348  -18.6559    0.0000 C   0  0
   32.1064  -18.6559    0.0000 O   0  5
   29.9117  -19.7531    0.0000 O   0  0
   26.4141  -14.8838    0.0000 N   0  0
   25.2482  -15.5697    0.0000 C   0  0
   26.4141  -17.6272    0.0000 O   0  0
   25.2482  -16.9415    0.0000 O   0  0
   24.0575  -14.8886    0.0000 C   0  0  1  0  0  0
   22.8933  -15.5674    0.0000 C   0  0
   24.0575  -13.5204    0.0000 N   0  0
   21.7083  -14.8833    0.0000 C   0  0
   20.5236  -15.5674    0.0000 C   0  0
   20.5236  -16.9357    0.0000 C   0  0
   21.7083  -17.6198    0.0000 C   0  0
   22.8933  -16.9357    0.0000 C   0  0
   26.4136  -13.4899    0.0000 C   0  0
   27.3843  -12.5059    0.0000 C   0  0
   25.8814  -12.2399    0.0000 C   0  0
   33.6803  -18.6843    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 13 25  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
M  CHG  2  11  -1  28   1
M  END
> <Source_Id>
C13980

> <Synonyms>
Hetacillin potassium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hetacillin potassium

> <Canonical_Smiles>
[K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccccc4)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
9808

> <Molecular_Formula>
C19H22KN3O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.0968099

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   19.2710  -16.2577    0.0000 C   0  0
   20.5324  -16.9585    0.0000 N   0  0
   19.2710  -14.8562    0.0000 C   0  0
   18.0797  -16.9585    0.0000 C   0  0
   20.5324  -18.3600    0.0000 C   0  0
   21.6536  -16.2577    0.0000 C   0  0
   20.4623  -14.1554    0.0000 C   0  0
   18.0096  -14.1554    0.0000 C   0  0
   16.8884  -16.2577    0.0000 C   0  0
   21.2331  -19.6214    0.0000 C   0  0
   19.8316  -19.6214    0.0000 C   0  0
   21.6536  -14.8562    0.0000 C   0  0
   20.4623  -12.7539    0.0000 O   0  0
   16.8884  -14.8562    0.0000 C   0  0
   22.9150  -14.1554    0.0000 C   0  0
   15.6270  -14.1554    0.0000 F   0  0
   24.1063  -14.8562    0.0000 O   0  0
   22.9150  -12.7539    0.0000 O   0  0
   15.6270  -17.0286    0.0000 N   0  0
   14.4357  -16.3278    0.0000 C   0  0
   13.2444  -17.0286    0.0000 C   0  0
   13.2444  -18.4301    0.0000 N   0  0
   14.4357  -19.1308    0.0000 C   0  0
   15.6270  -18.3600    0.0000 C   0  0
   27.8904  -15.4168    0.0000 Cl  0  0
   31.0438  -15.4168    0.0000 O   0  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
  7 12  1  0
  9 14  1  0
 10 11  1  0
  9 19  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
  2  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C13993
D02216

> <Synonyms>
Ciprofloxacin hydrochloride
 Ciprofloxacin hydrochloride monohydrate
Ciprofloxacin hydrochloride (JAN/USP)
 CPFX
 Ciloxan (TN)
 Cipro (TN)
 Proquin XR (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Ciprofloxacin hydrochloride

> <Canonical_Smiles>
O.Cl.OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <MMDid>
9809

> <Molecular_Formula>
C17H21ClFN3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.12046291

$$$$

  SciTegic01210910582D

 16 16  0  0  1  0            999 V2000
   24.4911  -14.6998    0.0000 C   0  0
   24.4911  -16.1007    0.0000 C   0  0
   25.8922  -16.1007    0.0000 N   0  0
   25.8922  -14.6998    0.0000 C   0  0  2  0  0  0
   27.2243  -16.5336    0.0000 C   0  0  2  0  0  0
   28.0477  -15.4003    0.0000 C   0  0
   27.2243  -14.2669    0.0000 S   0  0
   29.0382  -16.3908    0.0000 C   0  0
   29.0382  -14.4097    0.0000 C   0  0
   27.6533  -17.8541    0.0000 C   0  0
   29.0543  -17.8541    0.0000 O   0  5
   26.8275  -18.9908    0.0000 O   0  0
   26.8625  -12.9166    0.0000 O   0  0
   28.2129  -13.2784    0.0000 O   0  0
   23.2787  -16.8007    0.0000 O   0  0
   30.9676  -17.9716    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  7 13  2  0
  7 14  2  0
  2 15  2  0
M  CHG  2  11  -1  16   1
M  END
> <Source_Id>
C14001

> <Synonyms>
Sulbactam sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulbactam sodium

> <Canonical_Smiles>
[Na+].CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)[O-]

> <MMDid>
9810

> <Molecular_Formula>
C8H10NNaO5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.01774

$$$$

  SciTegic01210910582D

 29 28  0  0  1  0            999 V2000
   42.1788  -19.2835    0.0000 Cl  0  0
   45.2424  -19.2835    0.0000 O   0  0
   33.9629  -17.5770    0.0000 C   0  0  1  0  0  0
   32.7631  -16.8814    0.0000 C   0  0  2  0  0  0
   35.1800  -16.8814    0.0000 O   0  0
   33.9629  -18.9680    0.0000 C   0  0  1  0  0  0
   31.5575  -17.5770    0.0000 N   0  0
   32.7515  -15.2123    0.0000 C   0  0  1  0  0  0
   36.3798  -17.5770    0.0000 C   0  0  1  0  0  0
   35.1800  -19.6636    0.0000 C   0  0  1  0  0  0
   32.7631  -19.6693    0.0000 O   0  0
   30.3463  -16.8873    0.0000 C   0  0
   33.9456  -14.5051    0.0000 C   0  0
   31.5400  -14.5226    0.0000 O   0  0
   36.3798  -18.9680    0.0000 C   0  0  1  0  0  0
   37.5913  -16.8814    0.0000 S   0  0
   35.1800  -21.0663    0.0000 O   0  0
   29.1348  -17.5770    0.0000 C   0  0  2  0  0  0
   30.3463  -15.4962    0.0000 O   0  0
   37.5913  -19.6636    0.0000 O   0  0
   38.7969  -17.5770    0.0000 C   0  0
   29.5637  -18.8928    0.0000 C   0  0
   27.7553  -17.5770    0.0000 N   0  0
   28.4449  -19.7041    0.0000 C   0  0  2  0  0  0
   27.3322  -18.8928    0.0000 C   0  0
   26.9380  -16.4583    0.0000 C   0  0
   28.4449  -21.0895    0.0000 C   0  0
   27.2395  -21.7735    0.0000 C   0  0
   26.0339  -21.0779    0.0000 C   0  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  4  7  1  6
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  0
  8 13  1  0
  8 14  1  6
  9 15  1  0
  9 16  1  6
 10 17  1  1
 18 12  1  6
 12 19  2  0
 15 20  1  6
 16 21  1  0
 18 22  1  0
 18 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  1
 27 28  1  0
 28 29  1  0
 10 15  1  0
 24 25  1  0
M  END
> <Source_Id>
C14002

> <Synonyms>
Lincomycin hydrochloride
 Lincomycin hydrochloride monohydrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lincomycin hydrochloride

> <Canonical_Smiles>
O.Cl.CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <MMDid>
9811

> <Molecular_Formula>
C18H37ClN2O7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20100171

$$$$

  SciTegic01210910582D

 38 39  0  0  1  0            999 V2000
   28.1691  -16.1553    0.0000 C   0  0  2  0  0  0
   28.1691  -17.5268    0.0000 N   0  0
   29.3569  -18.2124    0.0000 C   0  0
   30.5448  -17.5268    0.0000 C   0  0
   30.5448  -16.1553    0.0000 C   0  0
   29.3569  -15.4695    0.0000 S   0  0
   26.7975  -16.1553    0.0000 C   0  0  1  0  0  0
   26.7975  -17.5268    0.0000 C   0  0
   25.6099  -15.4695    0.0000 N   0  0
   24.4221  -16.1553    0.0000 C   0  0
   24.4221  -17.5268    0.0000 O   0  0
   25.6099  -18.2124    0.0000 O   0  0
   23.2343  -15.4695    0.0000 C   0  0
   31.7506  -18.2235    0.0000 C   0  0
   29.3569  -19.5839    0.0000 C   0  0
   28.1526  -20.2793    0.0000 O   0  0
   30.5280  -20.2600    0.0000 O   0  5
   32.9431  -17.5350    0.0000 S   0  0
   34.1306  -18.2209    0.0000 C   0  0
   34.5965  -19.5098    0.0000 N   0  0
   35.9683  -19.5379    0.0000 N   0  0
   36.3529  -18.1506    0.0000 N   0  0
   35.2184  -17.3780    0.0000 N   0  0
   26.7975  -13.9603    0.0000 O   0  0
   27.9827  -13.2759    0.0000 C   0  0
   35.2184  -15.9813    0.0000 C   0  0
   22.8747  -14.1270    0.0000 S   0  0
   21.5322  -14.4866    0.0000 C   0  0
   21.8918  -15.8291    0.0000 S   0  0
   20.3013  -13.7754    0.0000 C   0  0
   19.0884  -14.4752    0.0000 C   0  0
   20.3019  -12.3938    0.0000 C   0  0
   17.9092  -13.7940    0.0000 N   0  0
   19.0875  -15.8952    0.0000 O   0  0
   21.5233  -11.6895    0.0000 O   0  5
   19.0971  -11.6976    0.0000 O   0  0
   22.9874  -11.7040    0.0000 Na  0  3
   32.0282  -20.2542    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
  7 24  1  6
 24 25  1  0
 23 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 13 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  2  0
M  CHG  4  17  -1  35  -1  37   1  38   1
M  END
> <Source_Id>
C14007

> <Synonyms>
Cefotetan disodium
 Cefotetan sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefotetan disodium

> <Canonical_Smiles>
[Na+].[Na+].CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)[O-])S2)[C@H]3SCC(=C(N3C1=O)C(=O)[O-])CSc4nnnn4C

> <MMDid>
9812

> <Molecular_Formula>
C17H15N7Na2O8S4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.966037

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   27.5667  -14.8899    0.0000 C   0  0  2  0  0  0
   27.5667  -16.2792    0.0000 C   0  0
   28.9560  -16.2792    0.0000 N   0  0
   28.9560  -14.8899    0.0000 C   0  0  2  0  0  0
   30.2759  -16.6960    0.0000 C   0  0  2  0  0  0
   31.1096  -15.5845    0.0000 C   0  0
   30.2759  -14.4731    0.0000 S   0  0
   32.0821  -16.5571    0.0000 C   0  0
   32.0821  -14.6120    0.0000 C   0  0
   30.7622  -18.0854    0.0000 C   0  0
   32.1515  -18.0854    0.0000 O   0  5
   29.9286  -19.1969    0.0000 O   0  0
   26.3858  -14.1952    0.0000 N   0  0
   25.2048  -14.8899    0.0000 C   0  0
   26.3858  -16.9739    0.0000 O   0  0
   25.2048  -16.2792    0.0000 O   0  0
   23.9544  -14.1952    0.0000 C   0  0
   23.9544  -12.8059    0.0000 C   0  0
   22.6330  -12.3765    0.0000 O   0  0
   21.8164  -13.5005    0.0000 N   0  0
   22.6330  -14.6246    0.0000 C   0  0
   25.0784  -11.9892    0.0000 C   0  0
   22.6330  -16.0504    0.0000 C   0  0
   21.3820  -16.7729    0.0000 C   0  0
   21.3822  -18.1987    0.0000 C   0  0
   22.6171  -18.9114    0.0000 C   0  0
   23.8680  -18.1889    0.0000 C   0  0
   23.8678  -16.7631    0.0000 C   0  0
   20.1520  -16.0629    0.0000 Cl  0  0
   33.7493  -18.1548    0.0000 Na  0  3
   34.0271  -19.9610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 24 29  1  0
M  CHG  2  11  -1  30   1
M  END
> <Source_Id>
C14010

> <Synonyms>
Sodium cloxacillin monohydrate
 Cloxacillin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium cloxacillin monohydrate

> <Canonical_Smiles>
O.[Na+].Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)[O-]

> <MMDid>
9813

> <Molecular_Formula>
C19H19ClN3NaO6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.05808071

$$$$

  SciTegic01210910582D

 40 42  0  0  1  0            999 V2000
   35.1537  -20.6182    0.0000 S   0  0
   35.1537  -19.2173    0.0000 O   0  0
   35.1537  -22.0192    0.0000 O   0  0
   36.5547  -20.6182    0.0000 O   0  0
   33.7528  -20.6182    0.0000 O   0  0
   22.7367  -18.8178    0.0000 C   0  0  2  0  0  0
   22.7367  -20.2169    0.0000 N   0  0
   23.9261  -20.9166    0.0000 C   0  0
   25.1155  -20.2169    0.0000 C   0  0
   25.1155  -18.8178    0.0000 C   0  0
   23.9261  -18.1181    0.0000 S   0  0
   21.3375  -18.8178    0.0000 C   0  0  1  0  0  0
   21.3375  -20.2169    0.0000 C   0  0
   20.0781  -18.1181    0.0000 N   0  0
   18.8888  -18.8178    0.0000 C   0  0
   18.8888  -20.2169    0.0000 O   0  0
   20.0781  -20.9166    0.0000 O   0  0
   17.6994  -18.1181    0.0000 C   0  0
   26.3748  -20.9166    0.0000 C   0  0
   16.4400  -18.8178    0.0000 C   0  0
   27.5643  -20.2169    0.0000 N   0  0
   15.3906  -17.9781    0.0000 C   0  0
   14.2012  -18.7477    0.0000 S   0  0
   14.6210  -20.1470    0.0000 C   0  0
   16.0202  -20.1470    0.0000 N   0  0
   17.6994  -16.7187    0.0000 N   0  0
   23.9261  -22.3159    0.0000 C   0  0
   25.1155  -23.0156    0.0000 O   0  0
   22.6668  -23.0156    0.0000 O   0  0
   13.7815  -21.2664    0.0000 N   0  0
   28.7135  -21.0196    0.0000 N   0  0
   29.8330  -20.1773    0.0000 C   0  0
   29.3779  -18.8523    0.0000 C   0  0
   27.9772  -18.8756    0.0000 C   0  0
   31.1660  -20.5858    0.0000 N   0  0
   28.7382  -22.4136    0.0000 C   0  0
   29.9395  -23.0794    0.0000 C   0  0
   31.1447  -22.3551    0.0000 O   0  0
   18.9124  -16.0249    0.0000 O   0  0
   20.0984  -16.7163    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  6 11  1  1
  6 12  1  0
 12 13  1  0
  7 13  1  0
 12 14  1  1
 14 15  1  0
 15 16  2  0
 13 17  2  0
 15 18  1  0
  9 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 18 26  2  0
  8 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 21 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 21 34  1  0
 32 35  2  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  1  0
M  END
> <Source_Id>
C14011

> <Synonyms>
Cefoselis sulfate
 FK 037

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cefoselis sulfate

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=N)N3CCO)\c4csc(N)n4.OS(=O)(=O)O

> <MMDid>
9814

> <Molecular_Formula>
C19H24N8O10S3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.077755

$$$$

  SciTegic01210910582D

 29 30  0  0  0  0            999 V2000
   34.9974  -15.6793    0.0000 C   0  0
   36.2103  -16.3790    0.0000 C   0  0
   33.7845  -16.3790    0.0000 C   0  0
   34.9974  -14.2797    0.0000 C   0  0
   36.2103  -17.7785    0.0000 C   0  0
   37.4231  -15.6793    0.0000 O   0  0
   33.7845  -17.7785    0.0000 C   0  0
   36.2103  -13.5800    0.0000 O   0  0
   33.7845  -13.5800    0.0000 O   0  0
   34.9974  -18.4782    0.0000 C   0  0
   26.4146  -15.7455    0.0000 C   0  0
   25.2038  -16.4498    0.0000 C   0  0
   27.6313  -16.4498    0.0000 C   0  0
   26.4205  -14.3483    0.0000 O   0  0
   25.2038  -17.8529    0.0000 C   0  0
   23.9929  -15.7455    0.0000 C   0  0
   27.6256  -17.8529    0.0000 C   0  0
   28.8363  -15.7455    0.0000 C   0  0
   27.6313  -13.6439    0.0000 C   0  0
   23.9929  -18.5455    0.0000 C   0  0
   22.7761  -16.4498    0.0000 C   0  0
   28.8363  -18.5455    0.0000 C   0  0
   30.0530  -16.4498    0.0000 C   0  0
   22.7761  -17.8529    0.0000 C   0  0
   30.0471  -17.8529    0.0000 C   0  0
   28.8672  -14.3549    0.0000 C   0  0
   30.0637  -13.6615    0.0000 N   0  0
   31.2530  -14.3456    0.0000 C   0  0
   30.0615  -12.2526    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  7 10  2  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 22 25  2  0
 21 24  2  0
 23 25  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C14015
D02419

> <Synonyms>
Diphenhydramine salicylate
Diphenhydramine salicylate (JAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diphenhydramine salicylate

> <Canonical_Smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2.OC(=O)c3ccccc3O

> <MMDid>
9815

> <Molecular_Formula>
C24H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.194009

$$$$

  SciTegic01210910582D

 27 27  0  0  1  0            999 V2000
   32.6200  -17.5000    0.0000 C   0  0  2  0  0  0
   32.6200  -18.9000    0.0000 C   0  0
   34.0200  -18.9000    0.0000 N   0  0
   34.0200  -17.5000    0.0000 C   0  0  2  0  0  0
   35.3500  -19.3200    0.0000 C   0  0  2  0  0  0
   36.1900  -18.2000    0.0000 C   0  0
   35.3500  -17.0800    0.0000 S   0  0
   37.1700  -19.1800    0.0000 C   0  0
   37.1700  -17.2200    0.0000 C   0  0
   35.8400  -20.6500    0.0000 C   0  0
   37.2400  -20.6500    0.0000 O   0  5
   35.0000  -21.7700    0.0000 O   0  0
   31.4300  -16.8000    0.0000 N   0  0
   30.3100  -17.5000    0.0000 C   0  0
   31.4300  -19.6000    0.0000 O   0  0
   30.3100  -18.9000    0.0000 O   0  0
   29.0500  -16.8000    0.0000 C   0  0  2  0  0  0
   27.7900  -17.5000    0.0000 C   0  0
   29.0500  -15.4000    0.0000 C   0  0
   26.6000  -16.8000    0.0000 O   0  5
   27.7900  -18.9000    0.0000 O   0  0
   30.2400  -14.4900    0.0000 C   0  0
   29.7500  -13.1600    0.0000 C   0  0
   28.3500  -13.1600    0.0000 S   0  0
   27.9300  -14.5600    0.0000 C   0  0
   24.6400  -16.8700    0.0000 Na  0  3
   38.6400  -20.7900    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 19 25  2  0
M  CHG  4  11  -1  20  -1  26   1  27   1
M  END
> <Source_Id>
C14021

> <Synonyms>
Ticarcillin disodium
 Aerugipen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ticarcillin disodium

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
9816

> <Molecular_Formula>
C15H14N2Na2O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.00887

$$$$

  SciTegic01210910582D

 30 31  0  0  0  0            999 V2000
   38.8500  -18.2000    0.0000 C   0  0
   38.1500  -17.0800    0.0000 C   0  0
   38.1500  -19.3900    0.0000 O   0  0
   40.1800  -18.2000    0.0000 O   0  0
   36.4700  -17.0800    0.0000 C   0  0
   35.7700  -18.2000    0.0000 C   0  0
   34.3700  -18.2000    0.0000 O   0  0
   36.4700  -19.3900    0.0000 O   0  0
   26.3900  -20.7200    0.0000 C   0  0
   25.5500  -19.6000    0.0000 C   0  0
   25.9000  -18.2700    0.0000 C   0  0
   27.1600  -17.7100    0.0000 N   0  0
   27.7900  -20.7200    0.0000 C   0  0
   28.4200  -18.3400    0.0000 C   0  0
   28.7000  -19.6700    0.0000 C   0  0
   24.8500  -17.2900    0.0000 C   0  0
   23.4500  -17.7100    0.0000 C   0  0
   23.1000  -19.0400    0.0000 C   0  0
   24.2200  -20.0200    0.0000 C   0  0
   30.0300  -20.0900    0.0000 C   0  0
   31.0800  -19.1800    0.0000 C   0  0
   30.8000  -17.7800    0.0000 C   0  0
   29.4700  -17.3600    0.0000 C   0  0
   27.1600  -16.3100    0.0000 C   0  0
   28.3500  -15.6100    0.0000 C   0  0
   29.5400  -16.3100    0.0000 C   0  0
   28.3500  -14.2100    0.0000 C   0  0
   30.7300  -15.6100    0.0000 N   0  0
   31.9200  -16.3100    0.0000 C   0  0
   30.7300  -14.2100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
 11 12  1  0
  9 13  1  0
 12 14  1  0
 10 11  1  0
 13 15  1  0
  9 10  1  0
 14 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 10 19  2  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 23  2  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Source_Id>
C14029
D02408

> <Synonyms>
Trimipramine maleate
Trimipramine maleate (JAN/USAN)
 Surmontil (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trimipramine maleate

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13.OC(=O)\C=C/C(=O)O

> <MMDid>
9817

> <Molecular_Formula>
C24H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.220558

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   30.0747  -16.2524    0.0000 C   0  0  2  0  0  0
   30.0747  -17.6518    0.0000 C   0  0
   31.4741  -17.6518    0.0000 N   0  0
   31.4741  -16.2524    0.0000 C   0  0  2  0  0  0
   32.8037  -18.0716    0.0000 C   0  0  2  0  0  0
   33.6432  -16.9522    0.0000 C   0  0
   32.8037  -15.8327    0.0000 S   0  0
   34.6228  -17.9317    0.0000 C   0  0
   34.6228  -15.9725    0.0000 C   0  0
   33.2934  -19.4709    0.0000 C   0  0
   34.6927  -19.4709    0.0000 O   0  0
   32.4538  -20.5904    0.0000 O   0  0
   28.8853  -15.5528    0.0000 N   0  0
   27.6959  -16.2524    0.0000 C   0  0
   28.8853  -18.3515    0.0000 O   0  0
   27.6959  -17.6518    0.0000 O   0  0
   26.4365  -15.5528    0.0000 C   0  0  2  0  0  0
   26.4365  -14.1533    0.0000 C   0  0
   27.6959  -13.4537    0.0000 C   0  0
   27.6959  -12.0543    0.0000 C   0  0
   26.4365  -11.3545    0.0000 C   0  0
   25.2469  -12.0543    0.0000 C   0  0
   25.2469  -13.4537    0.0000 C   0  0
   25.2469  -16.2524    0.0000 N   0  0
   24.0575  -15.5528    0.0000 C   0  0
   24.0575  -14.1533    0.0000 O   0  0
   22.8124  -16.2645    0.0000 N   0  0
   21.5974  -15.5630    0.0000 C   0  0
   20.3823  -16.2645    0.0000 C   0  0
   20.3823  -17.6675    0.0000 N   0  0
   21.5974  -18.3690    0.0000 C   0  0
   22.8124  -17.6675    0.0000 C   0  0
   19.1652  -18.3701    0.0000 C   0  0
   17.9849  -17.6886    0.0000 C   0  0
   19.1841  -15.5728    0.0000 O   0  0
   21.5972  -14.1819    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 24 25  1  0
 17 24  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  1  0
 33 34  1  0
 29 35  2  0
 28 36  2  0
M  END
> <Source_Id>
C14034

> <Synonyms>
Piperacillin
 Piperacillin anhydrous

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperacillin

> <Canonical_Smiles>
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O

> <MMDid>
9818

> <Molecular_Formula>
C23H27N5O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.163121

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   12.7400   -9.9400    0.0000 Cl  0  0
   13.9524  -10.6400    0.0000 C   0  0
   15.1655   -9.9396    0.0000 C   0  0
   13.9524  -12.0400    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
M  END
> <Source_Id>
C14039
11-DCE
C14039

> <Synonyms>
1,1-Dichloroethylene
 Vinylidene chloride
1,1-DCE
1,1-Dichloroethylene

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,1-Dichloroethylene

> <Canonical_Smiles>
ClC(=C)Cl

> <MMDid>
9819

> <Molecular_Formula>
C2H2Cl2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.95335542

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   12.5533  -12.8800    0.0000 C   0  0
   12.5533  -14.2800    0.0000 C   0  0
   13.7658  -14.9800    0.0000 C   0  0
   14.9782  -14.2800    0.0000 C   0  0
   14.9782  -12.8800    0.0000 C   0  0
   13.7658  -12.1800    0.0000 C   0  0
   16.1906  -14.9800    0.0000 C   0  0
   17.4031  -14.2800    0.0000 C   0  0
   17.4031  -12.8800    0.0000 C   0  0
   16.1906  -12.1800    0.0000 C   0  0
   13.7658  -10.7800    0.0000 N   0  3
   14.9789  -10.0796    0.0000 O   0  5
   12.5540  -10.0804    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C14040

> <Synonyms>
1-Nitronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitronaphthalene

> <Canonical_Smiles>
[O-][N+](=O)c1cccc2ccccc12

> <MMDid>
9820

> <Molecular_Formula>
C10H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.047679

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   16.5667  -18.7133    0.0000 C   0  0
   16.5667  -20.1133    0.0000 C   0  0
   17.7791  -20.8133    0.0000 C   0  0
   18.9915  -20.1133    0.0000 C   0  0
   18.9915  -18.7133    0.0000 C   0  0  2  0  0  0
   17.7791  -18.0133    0.0000 C   0  0
   20.2040  -20.8133    0.0000 C   0  0
   21.4164  -20.1133    0.0000 C   0  0
   21.4164  -18.7133    0.0000 C   0  0  1  0  0  0
   20.2040  -18.0133    0.0000 C   0  0  2  0  0  0
   22.6315  -18.0118    0.0000 C   0  0
   20.2040  -16.6133    0.0000 C   0  0
   21.4184  -15.9122    0.0000 C   0  0
   21.4200  -14.5133    0.0000 C   0  0  1  0  0  0
   22.6332  -13.8147    0.0000 O   0  0
   22.6348  -12.4147    0.0000 C   0  0
   21.4231  -11.7133    0.0000 C   0  0
   20.2099  -12.4120    0.0000 C   0  0  1  0  0  0
   20.2084  -13.8120    0.0000 C   0  0
   23.8475  -11.7164    0.0000 O   0  0
   18.9964  -11.7095    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  1
 10 12  1  1
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 16 20  2  0
 18 21  1  1
M  END
> <Source_Id>
C14043

> <Synonyms>
ML-236C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ML-236C

> <Canonical_Smiles>
C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]3C[C@@H](O)CC(=O)O3

> <MMDid>
9821

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
   13.1133   -8.4933    0.0000 C   0  0
   13.1133   -9.8933    0.0000 C   0  0
   14.3267  -10.5933    0.0000 C   0  0
   14.3267  -11.9933    0.0000 C   0  0
   15.5400  -12.6933    0.0000 C   0  0
   15.5400  -14.0933    0.0000 C   0  0
   16.7533  -14.7933    0.0000 C   0  0
   16.7533  -16.1933    0.0000 C   0  0
   17.9667  -16.8933    0.0000 C   0  0
   17.9667  -18.2933    0.0000 C   0  0
   19.1800  -18.9933    0.0000 C   0  0
   19.1800  -20.3933    0.0000 C   0  0
   20.3933  -21.0933    0.0000 C   0  0
   11.9000  -10.5933    0.0000 C   0  0
   17.9667  -14.0933    0.0000 C   0  0
   20.3933  -18.2933    0.0000 C   0  0
   21.6067  -21.7933    0.0000 C   0  0
   21.6067  -23.1933    0.0000 C   0  0  2  0  0  0
   22.8200  -23.8933    0.0000 C   0  0
   24.0333  -23.1933    0.0000 C   0  0  2  0  0  0
   24.0333  -21.7933    0.0000 C   0  0
   22.8200  -21.0933    0.0000 C   0  0  1  0  0  0
   25.2467  -23.8933    0.0000 O   0  0
   22.1200  -19.8800    0.0000 C   0  0
   21.2333  -24.5467    0.0000 C   0  0
   23.5200  -19.8800    0.0000 C   0  0
   20.2533  -23.5667    0.0000 O   0  0
   11.9000   -7.7933    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
  7 15  1  0
 11 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 20 23  1  6
 22 24  1  6
 18 25  1  6
 22 26  1  1
 18 27  1  1
  1 28  2  0
M  END
> <Source_Id>
C14044

> <Synonyms>
C25-Allenic-apo-aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
C25-Allenic-apo-aldehyde

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=O

> <MMDid>
9822

> <Molecular_Formula>
C25H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.250795

$$$$

  SciTegic01210910582D

 28 29  0  0  0  0            999 V2000
   18.4798   -9.1503    0.0000 C   0  0
   18.4797  -10.5506    0.0000 C   0  0
   19.6921  -11.2507    0.0000 C   0  0
   19.6920  -12.6510    0.0000 C   0  0
   20.9045  -13.3512    0.0000 C   0  0
   20.9043  -14.7514    0.0000 C   0  0
   22.1170  -15.4517    0.0000 C   0  0
   22.1168  -16.8519    0.0000 C   0  0
   23.3293  -17.5521    0.0000 C   0  0
   23.3292  -18.9522    0.0000 C   0  0
   24.5417  -19.6525    0.0000 C   0  0
   24.5441  -21.0452    0.0000 C   0  0
   25.7573  -21.7451    0.0000 C   0  0
   25.7543  -23.1404    0.0000 C   0  0  1  0  0  0
   24.5406  -23.8377    0.0000 C   0  0  2  0  0  0
   24.5375  -25.2372    0.0000 C   0  0
   25.7480  -25.9396    0.0000 C   0  0  2  0  0  0
   26.9619  -25.2423    0.0000 C   0  0
   26.9649  -23.8428    0.0000 C   0  0  1  0  0  0
   17.2678  -11.2500    0.0000 C   0  0
   23.3315  -14.7506    0.0000 C   0  0
   25.7574  -18.9493    0.0000 C   0  0
   25.7450  -27.3358    0.0000 O   0  0
   23.3264  -24.5368    0.0000 C   0  0
   24.5393  -22.4375    0.0000 O   0  0
   27.3423  -22.4894    0.0000 C   0  0
   28.3689  -23.8427    0.0000 C   0  0
   17.2667   -8.4467    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
  2 20  1  0
  7 21  1  0
 11 22  1  0
 17 23  1  6
 15 24  1  6
 15 25  1  1
 14 25  1  1
 19 26  1  6
 19 27  1  1
  1 28  2  0
M  END
> <Source_Id>
C14045

> <Synonyms>
C25-Epoxy-apo-aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
C25-Epoxy-apo-aldehyde

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=O

> <MMDid>
9823

> <Molecular_Formula>
C25H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.250795

$$$$

  SciTegic01210910582D

 46 51  0  0  1  0            999 V2000
   21.1636  -14.5174    0.0000 C   0  0  2  0  0  0
   21.1636  -15.8139    0.0000 N   0  0
   22.2748  -13.8228    0.0000 C   0  0  1  0  0  0
   20.0060  -13.8228    0.0000 O   0  0
   21.0472  -12.7546    0.0000 O   0  0
   22.2748  -16.4621    0.0000 C   0  0  2  0  0  0
   18.8484  -15.8139    0.0000 C   0  0
   23.4324  -14.5174    0.0000 N   0  0
   22.2748  -12.5263    0.0000 C   0  0
   18.8484  -14.5174    0.0000 C   0  0  2  0  0  0
   23.4324  -15.7676    0.0000 C   0  0
   22.2748  -17.8049    0.0000 C   0  0
   17.9224  -16.7400    0.0000 O   0  0
   24.5437  -13.8691    0.0000 C   0  0
   24.5437  -12.5263    0.0000 C   0  0
   17.1815  -13.7765    0.0000 N   0  0
   18.8484  -12.1720    0.0000 C   0  0
   24.5437  -16.4621    0.0000 O   0  0
   23.3861  -18.4531    0.0000 C   0  0
   15.6998  -14.4710    0.0000 C   0  0
   15.6998  -15.8139    0.0000 C   0  0  2  0  0  0
   14.5422  -13.8228    0.0000 O   0  0
   14.5422  -16.4621    0.0000 C   0  0
   16.8110  -16.4621    0.0000 C   0  0
   14.5422  -17.7586    0.0000 C   0  0  2  0  0  0
   16.8110  -17.7586    0.0000 N   0  0
   13.4309  -18.4068    0.0000 C   0  0
   15.6998  -18.4531    0.0000 C   0  0  2  0  0  0
   17.9686  -18.4531    0.0000 C   0  0
   13.4309  -19.7497    0.0000 C   0  0
   12.2734  -17.7586    0.0000 C   0  0
   15.6998  -19.7497    0.0000 C   0  0
   14.5422  -20.3979    0.0000 C   0  0
   12.2734  -20.3979    0.0000 C   0  0
   11.1621  -18.4068    0.0000 C   0  0
   14.5422  -21.6944    0.0000 C   0  0
   12.2734  -21.6944    0.0000 N   0  0
   11.1621  -19.7497    0.0000 C   0  0
   20.0523  -11.4775    0.0000 C   0  0
   17.6445  -11.4775    0.0000 C   0  0
   21.0819  -18.4900    0.0000 C   0  0
   31.0683  -16.5714    0.0000 S   0  0
   29.6678  -16.5714    0.0000 C   0  0
   32.4688  -16.5714    0.0000 O   0  0
   31.0683  -15.1710    0.0000 O   0  0
   31.0683  -17.9719    0.0000 O   0  0
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 11 18  2  0
 12 19  1  0
 16 20  1  0
 21 20  1  1
 20 22  2  0
 21 23  1  0
 21 24  1  0
 25 23  1  1
 24 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  2  0
 34 37  1  0
 34 38  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 26 28  1  0
 32 33  1  0
 35 38  2  0
 36 37  1  0
 17 39  1  0
 17 40  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
 12 41  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 42 46  2  0
M  END
> <Source_Id>
C14053

> <Synonyms>
9,10-Dihydroergocornine methanesulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-Dihydroergocornine methanesulfonate

> <Canonical_Smiles>
CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CS(=O)(=O)O

> <MMDid>
9824

> <Molecular_Formula>
C32H45N5O8S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.298886

$$$$

  SciTegic01210910582D

 47 52  0  0  1  0            999 V2000
   21.1509  -14.5422    0.0000 C   0  0  2  0  0  0
   21.1509  -15.8493    0.0000 N   0  0
   22.2713  -13.8420    0.0000 C   0  0  1  0  0  0
   19.9839  -13.8420    0.0000 O   0  0
   21.1042  -12.7685    0.0000 O   0  0
   22.2713  -16.5029    0.0000 C   0  0  2  0  0  0
   18.8168  -15.8493    0.0000 C   0  0
   23.4383  -14.5422    0.0000 N   0  0
   22.2713  -12.5350    0.0000 C   0  0
   18.8168  -14.5422    0.0000 C   0  0  2  0  0  0
   23.4383  -15.8027    0.0000 C   0  0
   17.9299  -16.7363    0.0000 O   0  0
   24.5119  -13.8887    0.0000 C   0  0
   24.5119  -12.5350    0.0000 C   0  0
   17.1830  -13.7953    0.0000 N   0  0
   18.8168  -12.2551    0.0000 C   0  0
   24.5119  -16.5029    0.0000 O   0  0
   15.6892  -14.4955    0.0000 C   0  0
   15.6892  -15.8493    0.0000 C   0  0  2  0  0  0
   14.5222  -13.8420    0.0000 O   0  0
   14.5222  -16.5029    0.0000 C   0  0
   16.8096  -16.5029    0.0000 C   0  0
   14.5222  -17.8099    0.0000 C   0  0  2  0  0  0
   16.8096  -17.8099    0.0000 N   0  0
   13.4018  -18.4168    0.0000 C   0  0
   15.6892  -18.4635    0.0000 C   0  0  2  0  0  0
   17.9766  -18.4635    0.0000 C   0  0
   13.4018  -19.7706    0.0000 C   0  0
   12.2814  -17.8099    0.0000 C   0  0
   15.6892  -19.7706    0.0000 C   0  0
   14.5222  -20.4240    0.0000 C   0  0
   12.2814  -20.4240    0.0000 C   0  0
   11.1612  -18.4168    0.0000 C   0  0
   14.5222  -21.7312    0.0000 C   0  0
   12.2814  -21.7312    0.0000 N   0  0
   11.1612  -19.7706    0.0000 C   0  0
   20.0305  -11.5549    0.0000 C   0  0
   17.6498  -11.5549    0.0000 C   0  0
   22.2713  -17.8566    0.0000 C   0  0  1  0  0  0
   23.3916  -18.4635    0.0000 C   0  0
   21.0576  -18.5101    0.0000 C   0  0
   21.0627  -19.9103    0.0000 C   0  0
   31.0484  -16.5962    0.0000 S   0  0
   29.6478  -16.5962    0.0000 C   0  0
   32.4490  -16.5962    0.0000 O   0  0
   31.0484  -15.1956    0.0000 O   0  0
   31.0484  -17.9968    0.0000 O   0  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 11 17  2  0
 15 18  1  0
 19 18  1  1
 18 20  2  0
 19 21  1  0
 19 22  1  0
 23 21  1  1
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  6
 28 31  1  0
 28 32  2  0
 29 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 24 26  1  0
 30 31  1  0
 33 36  2  0
 34 35  1  0
 16 37  1  0
 16 38  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
 39 40  1  1
 39 41  1  0
 41 42  1  0
  6 39  1  6
 43 44  1  0
 43 45  1  0
 43 46  2  0
 43 47  2  0
M  END
> <Source_Id>
C14054

> <Synonyms>
Dihydro-beta-ergocryptine mesylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydro-beta-ergocryptine mesylate

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CS(=O)(=O)O

> <MMDid>
9825

> <Molecular_Formula>
C33H47N5O8S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.314536

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
   24.6941  -20.8783    0.0000 C   0  0  2  0  0  0
   25.7675  -21.5317    0.0000 C   0  0  1  0  0  0
   23.5738  -21.5317    0.0000 O   0  0
   24.6941  -19.6180    0.0000 C   0  0  2  0  0  0
   26.8878  -20.8783    0.0000 C   0  0  2  0  0  0
   25.7675  -22.7920    0.0000 N   0  0
   22.5002  -22.1852    0.0000 C   0  0  1  0  0  0
   25.7675  -19.0113    0.0000 O   0  0
   26.8878  -19.6180    0.0000 C   0  0  1  0  0  0
   27.9614  -21.5317    0.0000 O   0  0
   26.8411  -23.4454    0.0000 C   0  0
   24.6941  -23.4454    0.0000 C   0  0
   22.5002  -23.3988    0.0000 C   0  0
   21.3800  -21.5317    0.0000 O   0  0
   29.0816  -17.0509    0.0000 O   0  0
   21.3800  -24.0522    0.0000 C   0  0  1  0  0  0
   20.3065  -22.1852    0.0000 C   0  0  2  0  0  0
   25.7209  -13.4568    0.0000 C   0  0  1  0  0  0
   20.3065  -23.3988    0.0000 C   0  0  2  0  0  0
   20.5399  -25.2658    0.0000 C   0  0
   22.2669  -25.4058    0.0000 O   0  0
   19.2330  -21.5317    0.0000 C   0  0
   25.7209  -12.1499    0.0000 C   0  0  2  0  0  0
   24.6007  -14.1103    0.0000 C   0  0  2  0  0  0
   19.2330  -24.0522    0.0000 O   0  0
   24.5540  -11.5431    0.0000 C   0  0
   26.7944  -11.5431    0.0000 C   0  0
   24.6007  -15.4639    0.0000 C   0  0  1  0  0  0
   23.4338  -13.5035    0.0000 O   0  0
   24.5540  -10.2362    0.0000 C   0  0  2  0  0  0
   27.8680  -12.1499    0.0000 C   0  0
   23.4805  -16.0707    0.0000 C   0  0
   23.4805   -9.6295    0.0000 C   0  0  2  0  0  0
   25.6742   -9.6295    0.0000 C   0  0
   28.9882  -11.4964    0.0000 O   0  0
   22.3136  -15.4172    0.0000 C   0  0
   22.3603  -10.2362    0.0000 C   0  0
   23.4805   -8.3692    0.0000 O   0  0
   21.1933  -16.0707    0.0000 O   0  0
   22.3136  -14.1569    0.0000 O   0  0
   22.3603  -11.5431    0.0000 C   0  0
   20.0731  -15.3239    0.0000 C   0  0  1  0  0  0
   21.2401  -12.1499    0.0000 C   0  0
   20.0731  -14.0636    0.0000 C   0  0
   18.9529  -15.9774    0.0000 C   0  0
   21.2400  -13.5035    0.0000 C   0  0
   23.4337  -12.2432    0.0000 C   0  0
   25.7209  -16.1173    0.0000 O   0  0
   23.5738  -19.0113    0.0000 C   0  0
   18.0026  -23.3794    0.0000 C   0  0
   16.8226  -24.0974    0.0000 C   0  0
   18.0163  -21.9574    0.0000 O   0  0
   15.6142  -23.4363    0.0000 C   0  0
   14.4223  -24.1617    0.0000 C   0  0
   15.6293  -22.0510    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
M  END
> <Source_Id>
C14056

> <Synonyms>
Leucomycin A1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A1

> <Canonical_Smiles>
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C

> <MMDid>
9826

> <Molecular_Formula>
C40H67NO14

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.456159

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
   24.6914  -21.3664    0.0000 C   0  0  2  0  0  0
   25.7649  -22.0198    0.0000 C   0  0  1  0  0  0
   23.5714  -22.0198    0.0000 O   0  0
   24.6914  -20.1063    0.0000 C   0  0  2  0  0  0
   26.8850  -21.3664    0.0000 C   0  0  2  0  0  0
   25.7649  -23.2799    0.0000 N   0  0
   22.4979  -22.6733    0.0000 C   0  0  1  0  0  0
   25.7649  -19.4996    0.0000 O   0  0
   26.8850  -20.1063    0.0000 C   0  0  1  0  0  0
   27.9585  -22.0198    0.0000 O   0  0
   26.8383  -23.9334    0.0000 C   0  0
   24.6914  -23.9334    0.0000 C   0  0
   22.4979  -23.8867    0.0000 C   0  0
   21.3779  -22.0198    0.0000 O   0  0
   29.0786  -17.0494    0.0000 O   0  0
   21.3779  -24.5400    0.0000 C   0  0  1  0  0  0
   20.3044  -22.6733    0.0000 C   0  0  2  0  0  0
   25.7183  -13.4557    0.0000 C   0  0  1  0  0  0
   20.3044  -23.8867    0.0000 C   0  0  2  0  0  0
   20.5377  -25.7536    0.0000 C   0  0
   22.2645  -25.8935    0.0000 O   0  0
   19.2310  -22.0198    0.0000 C   0  0
   25.7183  -12.1489    0.0000 C   0  0  2  0  0  0
   24.5981  -14.1091    0.0000 C   0  0  2  0  0  0
   19.2310  -24.5400    0.0000 O   0  0
   24.5515  -11.5422    0.0000 C   0  0
   26.7917  -11.5422    0.0000 C   0  0
   24.5981  -15.4626    0.0000 C   0  0  1  0  0  0
   23.4313  -13.5024    0.0000 O   0  0
   24.5515  -10.2354    0.0000 C   0  0  2  0  0  0
   27.8652  -12.1489    0.0000 C   0  0
   23.4780  -16.0693    0.0000 C   0  0
   23.4780   -9.6286    0.0000 C   0  0  2  0  0  0
   25.6715   -9.6286    0.0000 C   0  0
   28.9852  -11.4955    0.0000 O   0  0
   22.3112  -15.4160    0.0000 C   0  0
   22.3579  -10.2354    0.0000 C   0  0
   23.4780   -8.3685    0.0000 O   0  0
   21.1912  -16.0693    0.0000 O   0  0
   22.3112  -14.1558    0.0000 O   0  0
   22.3579  -11.5422    0.0000 C   0  0
   20.0710  -15.3226    0.0000 C   0  0  1  0  0  0
   21.2378  -12.1489    0.0000 C   0  0
   20.0710  -14.0625    0.0000 C   0  0
   18.9509  -15.9760    0.0000 C   0  0
   21.2378  -13.5024    0.0000 C   0  0
   23.4313  -12.2422    0.0000 C   0  0
   25.7183  -16.1159    0.0000 O   0  0
   23.5714  -19.4996    0.0000 C   0  0
   25.7120  -17.5167    0.0000 C   0  0
   24.4926  -18.1668    0.0000 C   0  0
   26.9097  -18.2153    0.0000 O   0  0
   17.9845  -23.8585    0.0000 C   0  0
   16.7894  -24.5860    0.0000 C   0  0
   17.9994  -22.4791    0.0000 O   0  0
   15.5540  -23.9105    0.0000 C   0  0
   14.3633  -24.6354    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 48 50  1  0
 50 51  1  0
 50 52  2  0
 25 53  1  0
 53 54  1  0
 53 55  2  0
 54 56  1  0
 56 57  1  0
M  END
> <Source_Id>
C14057

> <Synonyms>
Leucomycin A4

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A4

> <Canonical_Smiles>
CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]3OC)[C@H](O)[C@H]2N(C)C

> <MMDid>
9827

> <Molecular_Formula>
C41H67NO15

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.451074

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
   24.7023  -20.8550    0.0000 C   0  0  2  0  0  0
   25.7754  -21.5081    0.0000 C   0  0  1  0  0  0
   23.5826  -21.5081    0.0000 O   0  0
   24.7023  -19.5953    0.0000 C   0  0  2  0  0  0
   26.8951  -20.8550    0.0000 C   0  0  2  0  0  0
   25.7754  -22.7678    0.0000 N   0  0
   22.5096  -22.1613    0.0000 C   0  0  1  0  0  0
   25.7754  -18.9888    0.0000 O   0  0
   26.8951  -19.5953    0.0000 C   0  0  1  0  0  0
   27.9681  -21.5081    0.0000 O   0  0
   26.8484  -23.4209    0.0000 C   0  0
   24.7023  -23.4209    0.0000 C   0  0
   22.5096  -23.3743    0.0000 C   0  0
   21.3899  -21.5081    0.0000 O   0  0
   29.0878  -17.0294    0.0000 O   0  0
   21.3899  -24.0274    0.0000 C   0  0  1  0  0  0
   20.3169  -22.1613    0.0000 C   0  0  2  0  0  0
   25.7287  -13.4370    0.0000 C   0  0  1  0  0  0
   20.3169  -23.3743    0.0000 C   0  0  2  0  0  0
   20.5501  -25.2404    0.0000 C   0  0
   22.2763  -25.3804    0.0000 O   0  0
   19.2438  -21.5081    0.0000 C   0  0
   25.7287  -12.1307    0.0000 C   0  0  2  0  0  0
   24.6090  -14.0902    0.0000 C   0  0  2  0  0  0
   19.2438  -24.0274    0.0000 O   0  0
   24.5624  -11.5242    0.0000 C   0  0
   26.8018  -11.5242    0.0000 C   0  0
   24.6090  -15.4431    0.0000 C   0  0  1  0  0  0
   23.4427  -13.4837    0.0000 O   0  0
   24.5624  -10.2179    0.0000 C   0  0  2  0  0  0
   27.8748  -12.1307    0.0000 C   0  0
   23.4893  -16.0496    0.0000 C   0  0
   23.4893   -9.6114    0.0000 C   0  0  2  0  0  0
   25.6821   -9.6114    0.0000 C   0  0
   28.9945  -11.4776    0.0000 O   0  0
   22.3230  -15.3965    0.0000 C   0  0
   22.3696  -10.2179    0.0000 C   0  0
   23.4893   -8.3517    0.0000 O   0  0
   21.2033  -16.0496    0.0000 O   0  0
   22.3230  -14.1368    0.0000 O   0  0
   22.3696  -11.5242    0.0000 C   0  0
   20.0836  -15.3032    0.0000 C   0  0  1  0  0  0
   21.2499  -12.1307    0.0000 C   0  0
   20.0836  -14.0435    0.0000 C   0  0
   18.9639  -15.9563    0.0000 C   0  0
   21.2499  -13.4837    0.0000 C   0  0
   23.4427  -12.2240    0.0000 C   0  0
   25.7287  -16.0963    0.0000 O   0  0
   23.5826  -18.9888    0.0000 C   0  0
   17.9842  -23.3743    0.0000 C   0  0
   16.7712  -24.0741    0.0000 C   0  0
   17.9842  -21.9747    0.0000 O   0  0
   15.5582  -23.4209    0.0000 C   0  0
   14.3452  -24.1207    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 53 54  1  0
M  END
> <Source_Id>
C14058

> <Synonyms>
Leucomycin A5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A5

> <Canonical_Smiles>
CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)[C@H](O)[C@H]2N(C)C

> <MMDid>
9828

> <Molecular_Formula>
C39H65NO14

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.440509

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
   24.0877  -21.2844    0.0000 C   0  0  2  0  0  0
   25.1611  -21.9378    0.0000 C   0  0  1  0  0  0
   22.9676  -21.9378    0.0000 O   0  0
   24.0877  -20.0244    0.0000 C   0  0  2  0  0  0
   26.2811  -21.2844    0.0000 C   0  0  2  0  0  0
   25.1611  -23.1978    0.0000 N   0  0
   21.8943  -22.5911    0.0000 C   0  0  1  0  0  0
   25.1611  -19.4177    0.0000 O   0  0
   26.2811  -20.0244    0.0000 C   0  0  1  0  0  0
   27.3544  -21.9378    0.0000 O   0  0
   26.2344  -23.8512    0.0000 C   0  0
   24.0877  -23.8512    0.0000 C   0  0
   21.8943  -23.8045    0.0000 C   0  0
   20.7743  -21.9378    0.0000 O   0  0
   28.4744  -17.0378    0.0000 O   0  0
   20.7743  -24.4579    0.0000 C   0  0  1  0  0  0
   19.7009  -22.5911    0.0000 C   0  0  2  0  0  0
   25.1144  -13.4443    0.0000 C   0  0  1  0  0  0
   19.7009  -23.8045    0.0000 C   0  0  2  0  0  0
   19.9343  -25.6712    0.0000 C   0  0
   21.6610  -25.8111    0.0000 O   0  0
   18.6276  -21.9378    0.0000 C   0  0
   25.1144  -12.1377    0.0000 C   0  0  2  0  0  0
   23.9943  -14.0977    0.0000 C   0  0  2  0  0  0
   18.6276  -24.4579    0.0000 O   0  0
   23.9477  -11.5310    0.0000 C   0  0
   26.1878  -11.5310    0.0000 C   0  0
   23.9943  -15.4510    0.0000 C   0  0  1  0  0  0
   22.8277  -13.4909    0.0000 O   0  0
   23.9477  -10.2243    0.0000 C   0  0  2  0  0  0
   27.2611  -12.1377    0.0000 C   0  0
   22.8743  -16.0577    0.0000 C   0  0
   22.8743   -9.6176    0.0000 C   0  0  2  0  0  0
   25.0678   -9.6176    0.0000 C   0  0
   28.3811  -11.4843    0.0000 O   0  0
   21.7077  -15.4044    0.0000 C   0  0
   21.7543  -10.2243    0.0000 C   0  0
   22.8743   -8.3576    0.0000 O   0  0
   20.5877  -16.0577    0.0000 O   0  0
   21.7077  -14.1443    0.0000 O   0  0
   21.7543  -11.5310    0.0000 C   0  0
   19.4676  -15.3111    0.0000 C   0  0  1  0  0  0
   20.6343  -12.1377    0.0000 C   0  0
   19.4676  -14.0510    0.0000 C   0  0
   18.3476  -15.9643    0.0000 C   0  0
   20.6343  -13.4909    0.0000 C   0  0
   22.8277  -12.2310    0.0000 C   0  0
   25.1144  -16.1044    0.0000 O   0  0
   22.9676  -19.4177    0.0000 C   0  0
   17.3675  -23.8045    0.0000 C   0  0
   16.1542  -24.5045    0.0000 C   0  0
   17.3675  -22.4045    0.0000 O   0  0
   14.9409  -23.8512    0.0000 C   0  0
   25.1154  -17.5045    0.0000 C   0  0
   26.3286  -18.2039    0.0000 O   0  0
   23.9030  -18.1589    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  2  0
 54 56  1  0
M  END
> <Source_Id>
C14059

> <Synonyms>
Leucomycin A6

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A6

> <Canonical_Smiles>
CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]3OC)[C@H](O)[C@H]2N(C)C

> <MMDid>
9829

> <Molecular_Formula>
C40H65NO15

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.435424

$$$$

  SciTegic01210910582D

 53 55  0  0  1  0            999 V2000
   24.0955  -20.8548    0.0000 C   0  0  2  0  0  0
   25.1684  -21.5079    0.0000 C   0  0  1  0  0  0
   22.9758  -21.5079    0.0000 O   0  0
   24.0955  -19.5951    0.0000 C   0  0  2  0  0  0
   26.2881  -20.8548    0.0000 C   0  0  2  0  0  0
   25.1684  -22.7676    0.0000 N   0  0
   21.9027  -22.1611    0.0000 C   0  0  1  0  0  0
   25.1684  -18.9886    0.0000 O   0  0
   26.2881  -19.5951    0.0000 C   0  0  1  0  0  0
   27.3612  -21.5079    0.0000 O   0  0
   26.2415  -23.4208    0.0000 C   0  0
   24.0955  -23.4208    0.0000 C   0  0
   21.9027  -23.3741    0.0000 C   0  0
   20.7830  -21.5079    0.0000 O   0  0
   28.4809  -17.0292    0.0000 O   0  0
   20.7830  -24.0273    0.0000 C   0  0  1  0  0  0
   19.7100  -22.1611    0.0000 C   0  0  2  0  0  0
   25.1218  -13.4368    0.0000 C   0  0  1  0  0  0
   19.7100  -23.3741    0.0000 C   0  0  2  0  0  0
   19.9433  -25.2403    0.0000 C   0  0
   21.6695  -25.3802    0.0000 O   0  0
   18.6369  -21.5079    0.0000 C   0  0
   25.1218  -12.1305    0.0000 C   0  0  2  0  0  0
   24.0022  -14.0899    0.0000 C   0  0  2  0  0  0
   18.6369  -24.0273    0.0000 O   0  0
   23.9555  -11.5240    0.0000 C   0  0
   26.1948  -11.5240    0.0000 C   0  0
   24.0022  -15.4429    0.0000 C   0  0  1  0  0  0
   22.8358  -13.4834    0.0000 O   0  0
   23.9555  -10.2177    0.0000 C   0  0  2  0  0  0
   27.2679  -12.1305    0.0000 C   0  0
   22.8825  -16.0494    0.0000 C   0  0
   22.8825   -9.6112    0.0000 C   0  0  2  0  0  0
   25.0751   -9.6112    0.0000 C   0  0
   28.3876  -11.4773    0.0000 O   0  0
   21.7161  -15.3963    0.0000 C   0  0
   21.7628  -10.2177    0.0000 C   0  0
   22.8825   -8.3515    0.0000 O   0  0
   20.5964  -16.0494    0.0000 O   0  0
   21.7161  -14.1366    0.0000 O   0  0
   21.7628  -11.5240    0.0000 C   0  0
   19.4767  -15.3030    0.0000 C   0  0  1  0  0  0
   20.6431  -12.1305    0.0000 C   0  0
   19.4767  -14.0433    0.0000 C   0  0
   18.3570  -15.9561    0.0000 C   0  0
   20.6431  -13.4834    0.0000 C   0  0
   22.8358  -12.2238    0.0000 C   0  0
   25.1218  -16.0961    0.0000 O   0  0
   22.9758  -18.9886    0.0000 C   0  0
   17.3773  -23.3741    0.0000 C   0  0
   16.1643  -24.0739    0.0000 C   0  0
   17.3773  -21.9745    0.0000 O   0  0
   14.9513  -23.4208    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
M  END
> <Source_Id>
C14060

> <Synonyms>
Leucomycin A7

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A7

> <Canonical_Smiles>
CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)[C@H](O)[C@H]2N(C)C

> <MMDid>
9830

> <Molecular_Formula>
C38H63NO14

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.424859

$$$$

  SciTegic01210910582D

 55 57  0  0  1  0            999 V2000
   23.4711  -21.2079    0.0000 C   0  0  2  0  0  0
   24.5441  -21.8610    0.0000 C   0  0  1  0  0  0
   22.3515  -21.8610    0.0000 O   0  0
   23.4711  -19.9483    0.0000 C   0  0  2  0  0  0
   25.6637  -21.2079    0.0000 C   0  0  2  0  0  0
   24.5441  -23.1206    0.0000 N   0  0
   21.2785  -22.5141    0.0000 C   0  0  1  0  0  0
   24.5441  -19.3418    0.0000 O   0  0
   25.6637  -19.9483    0.0000 C   0  0  1  0  0  0
   26.7368  -21.8610    0.0000 O   0  0
   25.6171  -23.7737    0.0000 C   0  0
   23.4711  -23.7737    0.0000 C   0  0
   21.2785  -23.7271    0.0000 C   0  0
   20.1589  -21.8610    0.0000 O   0  0
   27.8563  -17.0325    0.0000 O   0  0
   20.1589  -24.3801    0.0000 C   0  0  1  0  0  0
   19.0858  -22.5141    0.0000 C   0  0  2  0  0  0
   24.4974  -13.4403    0.0000 C   0  0  1  0  0  0
   19.0858  -23.7271    0.0000 C   0  0  2  0  0  0
   19.3191  -25.5931    0.0000 C   0  0
   21.0452  -25.7331    0.0000 O   0  0
   18.0129  -21.8610    0.0000 C   0  0
   24.4974  -12.1341    0.0000 C   0  0  2  0  0  0
   23.3779  -14.0934    0.0000 C   0  0  2  0  0  0
   18.0129  -24.3801    0.0000 O   0  0
   23.3311  -11.5275    0.0000 C   0  0
   25.5704  -11.5275    0.0000 C   0  0
   23.3779  -15.4463    0.0000 C   0  0  1  0  0  0
   22.2115  -13.4869    0.0000 O   0  0
   23.3311  -10.2213    0.0000 C   0  0  2  0  0  0
   26.6434  -12.1341    0.0000 C   0  0
   22.2582  -16.0527    0.0000 C   0  0
   22.2582   -9.6149    0.0000 C   0  0  2  0  0  0
   24.4508   -9.6149    0.0000 C   0  0
   27.7630  -11.4809    0.0000 O   0  0
   21.0919  -15.3997    0.0000 C   0  0
   21.1385  -10.2213    0.0000 C   0  0
   22.2582   -8.3553    0.0000 O   0  0
   19.9722  -16.0527    0.0000 O   0  0
   21.0919  -14.1401    0.0000 O   0  0
   21.1385  -11.5275    0.0000 C   0  0
   18.8526  -15.3063    0.0000 C   0  0  1  0  0  0
   20.0189  -12.1341    0.0000 C   0  0
   18.8526  -14.0467    0.0000 C   0  0
   17.7330  -15.9595    0.0000 C   0  0
   20.0189  -13.4869    0.0000 C   0  0
   22.2115  -12.2273    0.0000 C   0  0
   24.4974  -16.0994    0.0000 O   0  0
   22.3515  -19.3418    0.0000 C   0  0
   16.7533  -23.7271    0.0000 C   0  0
   15.5404  -24.4268    0.0000 C   0  0
   16.7533  -22.3275    0.0000 O   0  0
   24.5071  -17.5038    0.0000 C   0  0
   25.7246  -18.1955    0.0000 O   0  0
   23.2992  -18.1656    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
 48 53  1  0
 53 54  2  0
 53 55  1  0
M  END
> <Source_Id>
C14061

> <Synonyms>
Leucomycin A8

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A8

> <Canonical_Smiles>
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C

> <MMDid>
9831

> <Molecular_Formula>
C39H63NO15

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.419774

$$$$

  SciTegic01210910582D

 52 54  0  0  1  0            999 V2000
   23.4879  -19.5933    0.0000 C   0  0  2  0  0  0
   24.5606  -20.2463    0.0000 C   0  0  1  0  0  0
   22.3685  -20.2463    0.0000 O   0  0
   23.4879  -18.3340    0.0000 C   0  0  2  0  0  0
   25.6800  -19.5933    0.0000 C   0  0  2  0  0  0
   24.5606  -21.5056    0.0000 N   0  0
   21.2958  -20.8992    0.0000 C   0  0  1  0  0  0
   24.5606  -17.7277    0.0000 O   0  0
   25.6800  -18.3340    0.0000 C   0  0  1  0  0  0
   26.7527  -20.2463    0.0000 O   0  0
   25.6334  -22.1585    0.0000 C   0  0
   23.4879  -22.1585    0.0000 C   0  0
   21.2958  -22.1119    0.0000 C   0  0
   20.1765  -20.2463    0.0000 O   0  0
   27.8721  -15.8388    0.0000 O   0  0
   20.1765  -22.7648    0.0000 C   0  0  1  0  0  0
   19.1037  -20.8992    0.0000 C   0  0  2  0  0  0
   24.5140  -13.4375    0.0000 C   0  0  1  0  0  0
   19.1037  -22.1119    0.0000 C   0  0  2  0  0  0
   19.3369  -23.9775    0.0000 C   0  0
   21.0626  -24.1174    0.0000 O   0  0
   18.0310  -20.2463    0.0000 C   0  0
   24.5140  -12.1316    0.0000 C   0  0  2  0  0  0
   23.3946  -14.0905    0.0000 C   0  0  2  0  0  0
   18.0310  -22.7648    0.0000 O   0  0
   23.3480  -11.5252    0.0000 C   0  0
   25.5867  -11.5252    0.0000 C   0  0
   23.3946  -15.4430    0.0000 C   0  0  1  0  0  0
   22.2286  -13.4841    0.0000 O   0  0
   23.3480  -10.2193    0.0000 C   0  0  2  0  0  0
   26.6595  -12.1316    0.0000 C   0  0
   22.2753  -16.0494    0.0000 C   0  0
   22.2753   -9.6130    0.0000 C   0  0  2  0  0  0
   24.4674   -9.6130    0.0000 C   0  0
   27.7788  -11.4786    0.0000 O   0  0
   21.1093  -15.3964    0.0000 C   0  0
   21.1559  -10.2193    0.0000 C   0  0
   22.2753   -8.3537    0.0000 O   0  0
   19.9899  -16.0494    0.0000 O   0  0
   21.1093  -14.1371    0.0000 O   0  0
   21.1559  -11.5252    0.0000 C   0  0
   18.8705  -15.3031    0.0000 C   0  0  1  0  0  0
   20.0365  -12.1316    0.0000 C   0  0
   18.8705  -14.0438    0.0000 C   0  0
   17.7512  -15.9561    0.0000 C   0  0
   20.0365  -13.4841    0.0000 C   0  0
   22.2286  -12.2248    0.0000 C   0  0
   24.5140  -16.0960    0.0000 O   0  0
   22.3685  -17.7277    0.0000 C   0  0
   16.7717  -22.1119    0.0000 C   0  0
   15.5591  -22.8115    0.0000 C   0  0
   16.7717  -20.7127    0.0000 O   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
M  END
> <Source_Id>
C14062

> <Synonyms>
Leucomycin A9

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A9

> <Canonical_Smiles>
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C

> <MMDid>
9832

> <Molecular_Formula>
C37H61NO14

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.409209

$$$$

  SciTegic01210910582D

 56 58  0  0  1  0            999 V2000
   25.9429  -19.6658    0.0000 C   0  0  2  0  0  0
   27.0154  -20.3187    0.0000 C   0  0  1  0  0  0
   24.8236  -20.3187    0.0000 O   0  0
   25.9429  -18.4066    0.0000 C   0  0  2  0  0  0
   28.1347  -19.6658    0.0000 C   0  0  2  0  0  0
   27.0154  -21.5779    0.0000 N   0  0
   23.7510  -20.9716    0.0000 C   0  0  1  0  0  0
   27.0154  -17.8004    0.0000 O   0  0
   28.1347  -18.4066    0.0000 C   0  0  1  0  0  0
   29.2073  -20.3187    0.0000 O   0  0
   28.0880  -22.2308    0.0000 C   0  0
   25.9429  -22.2308    0.0000 C   0  0
   23.7510  -22.1841    0.0000 C   0  0
   22.6317  -20.3187    0.0000 O   0  0
   30.3266  -15.9817    0.0000 O   0  0
   22.6317  -22.8370    0.0000 C   0  0  1  0  0  0
   21.5591  -20.9716    0.0000 C   0  0  2  0  0  0
   26.9689  -13.4407    0.0000 C   0  0  1  0  0  0
   21.5591  -22.1841    0.0000 C   0  0  2  0  0  0
   21.7923  -24.0495    0.0000 C   0  0
   23.5178  -24.1894    0.0000 O   0  0
   20.4864  -20.3187    0.0000 C   0  0
   26.9689  -12.1350    0.0000 C   0  0  2  0  0  0
   25.8496  -14.0937    0.0000 C   0  0  2  0  0  0
   20.4864  -22.8370    0.0000 O   0  0
   25.8029  -11.5287    0.0000 C   0  0
   28.0414  -11.5287    0.0000 C   0  0
   25.8496  -15.4461    0.0000 C   0  0  1  0  0  0
   24.6837  -13.4874    0.0000 O   0  0
   25.8029  -10.2228    0.0000 C   0  0  2  0  0  0
   29.1140  -12.1350    0.0000 C   0  0
   24.7303  -16.0524    0.0000 C   0  0
   24.7303   -9.6166    0.0000 C   0  0  2  0  0  0
   26.9222   -9.6166    0.0000 C   0  0
   30.2333  -11.4820    0.0000 O   0  0
   23.5644  -15.3994    0.0000 C   0  0
   23.6110  -10.2228    0.0000 C   0  0
   24.7303   -8.3574    0.0000 O   0  0
   22.4451  -16.0524    0.0000 O   0  0
   23.5644  -14.1403    0.0000 O   0  0
   23.6110  -11.5287    0.0000 C   0  0
   21.3259  -15.3061    0.0000 C   0  0  1  0  0  0
   22.4918  -12.1350    0.0000 C   0  0
   21.3259  -14.0470    0.0000 C   0  0
   20.2066  -15.9591    0.0000 C   0  0
   22.4918  -13.4874    0.0000 C   0  0
   24.6837  -12.2282    0.0000 C   0  0
   26.9689  -16.0990    0.0000 O   0  0
   24.8236  -17.8004    0.0000 C   0  0
   19.2273  -22.1841    0.0000 C   0  0
   18.0148  -22.8836    0.0000 C   0  0
   19.2273  -20.7851    0.0000 O   0  0
   16.8019  -22.1828    0.0000 C   0  0
   15.5843  -22.8852    0.0000 C   0  0
   14.3737  -22.1857    0.0000 C   0  0
   13.1588  -22.8866    0.0000 C   0  0
  9 15  1  1
 13 16  1  0
 14 17  1  0
 18 15  1  6
 16 19  1  0
 16 20  1  6
 16 21  1  1
 17 22  1  6
 18 23  1  0
 18 24  1  0
 19 25  1  1
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  1  6
 26 30  1  0
 27 31  1  0
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  2  0
 32 36  1  0
 33 37  1  0
 33 38  1  6
 36 39  1  0
 36 40  2  0
 37 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  6
 43 46  2  0
  8  9  1  0
 17 19  1  0
 44 46  1  0
 29 47  1  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  1
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
 28 48  1  6
  6 12  1  0
  7 13  1  0
  7 14  1  0
  4 49  1  1
 25 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source_Id>
C14063

> <Synonyms>
Leucomycin A13

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leucomycin A13

> <Canonical_Smiles>
CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)[C@H](O)[C@H]2N(C)C

> <MMDid>
9833

> <Molecular_Formula>
C41H69NO14

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.471809

$$$$

  SciTegic01210910582D

 40 48  0  0  0  0            999 V2000
   11.1608   -9.1158    0.0000 C   0  0
   11.1608   -7.7207    0.0000 C   0  0
   12.3234   -7.0232    0.0000 C   0  0
   13.5325   -7.7207    0.0000 C   0  0
   13.5325   -9.1158    0.0000 C   0  0
   12.3234   -9.8134    0.0000 C   0  0
   14.5556  -10.0459    0.0000 C   0  0
   13.9975  -11.3015    0.0000 N   0  0
   12.6024  -11.1620    0.0000 C   0  0
   15.7647   -9.3483    0.0000 N   0  0
   18.1364   -9.1623    0.0000 C   0  0
   18.1364   -7.7672    0.0000 C   0  0
   19.3454   -7.0697    0.0000 C   0  0
   20.5545   -7.7672    0.0000 C   0  0
   20.5545   -9.1623    0.0000 C   0  0
   19.3454   -9.8599    0.0000 C   0  0
   19.0664  -11.2085    0.0000 C   0  0
   17.6713  -11.3480    0.0000 N   0  0
   17.1133  -10.0924    0.0000 C   0  0
   11.6687  -12.1986    0.0000 N   0  0
   20.0001  -12.2451    0.0000 N   0  0
   11.0683  -15.3469    0.0000 C   0  0
   11.0683  -16.7420    0.0000 C   0  0
   12.2310  -17.4396    0.0000 C   0  0
   13.4401  -16.7420    0.0000 C   0  0
   13.4401  -15.3469    0.0000 C   0  0
   12.2310  -14.6493    0.0000 C   0  0
   14.4633  -14.4167    0.0000 C   0  0
   13.9052  -13.1611    0.0000 N   0  0
   12.5100  -13.3006    0.0000 C   0  0
   15.6724  -15.1143    0.0000 N   0  0
   18.0442  -15.3004    0.0000 C   0  0
   18.0442  -16.6955    0.0000 C   0  0
   19.2533  -17.3931    0.0000 C   0  0
   20.4625  -16.6955    0.0000 C   0  0
   20.4625  -15.3004    0.0000 C   0  0
   19.2533  -14.6028    0.0000 C   0  0
   18.9743  -13.2541    0.0000 C   0  0
   17.5791  -13.1146    0.0000 N   0  0
   17.0211  -14.3702    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  6  9  1  0
  7 10  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 11 19  1  0
 10 19  1  0
  9 20  2  0
 17 21  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 27 30  1  0
 28 31  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 32 40  2  0
 31 40  1  0
 20 30  1  0
 21 38  1  0
M  END
> <Source_Id>
C14077

> <Synonyms>
Phthalocyanine
 29H,31H-Phthalocyanine
 Pigment blue 16

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phthalocyanine

> <Canonical_Smiles>
c1ccc2c(c1)c3nc2nc4[nH]c(nc5nc(nc6[nH]c(n3)c7ccccc67)c8ccccc58)c9ccccc49

> <MMDid>
9834

> <Molecular_Formula>
C32H18N8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.165442

$$$$

  SciTegic01210910582D

 48 51  0  0  0  0            999 V2000
   16.0996  -15.4930    0.0000 C   0  0
   16.7996  -16.7063    0.0000 C   0  0
   18.1996  -16.7067    0.0000 C   0  0
   18.9000  -15.4946    0.0000 C   0  0
   18.2000  -14.2812    0.0000 C   0  0
   16.8000  -14.2808    0.0000 C   0  0
   20.2995  -15.4950    0.0000 C   0  0
   20.9983  -16.7061    0.0000 C   0  0
   22.3982  -16.7066    0.0000 C   0  0
   23.0986  -15.4944    0.0000 C   0  0
   22.3999  -14.2833    0.0000 C   0  0
   20.9999  -14.2828    0.0000 C   0  0
   24.4994  -15.4948    0.0000 N   0  0
   25.8975  -15.4918    0.0000 N   0  0
   27.2974  -15.4918    0.0000 C   0  0
   27.9973  -16.7041    0.0000 C   0  0
   29.3971  -16.7041    0.0000 C   0  0
   30.0971  -15.4918    0.0000 C   0  0
   29.3971  -14.2795    0.0000 C   0  0
   27.9973  -14.2795    0.0000 C   0  0
   31.4969  -15.4918    0.0000 C   0  0
   32.1969  -14.2795    0.0000 C   0  0
   31.4969  -13.0672    0.0000 C   0  0
   30.0971  -13.0672    0.0000 C   0  0
   27.2970  -13.0665    0.0000 N   0  0
   30.0975  -17.9171    0.0000 S   0  0
   14.6986  -15.4918    0.0000 N   0  0
   13.2987  -15.4918    0.0000 N   0  0
   11.8988  -15.4918    0.0000 C   0  0
   11.1989  -14.2795    0.0000 C   0  0
    9.7990  -14.2795    0.0000 C   0  0
    9.0991  -15.4918    0.0000 C   0  0
    9.7990  -16.7041    0.0000 C   0  0
   11.1989  -16.7041    0.0000 C   0  0
    9.0991  -13.0672    0.0000 C   0  0
    7.6993  -13.0672    0.0000 C   0  0
    6.9993  -14.2795    0.0000 C   0  0
    7.6993  -15.4918    0.0000 C   0  0
   11.8992  -13.0665    0.0000 N   0  0
    9.0987  -17.9171    0.0000 S   0  0
   31.4981  -17.9171    0.0000 O   0  5
   29.3969  -19.1305    0.0000 O   0  0
   30.7984  -19.1312    0.0000 O   0  0
    8.1200  -18.8971    0.0000 O   0  0
    9.8003  -19.1323    0.0000 O   0  5
    8.4003  -16.7074    0.0000 O   0  0
   11.1067  -19.1333    0.0000 Na  0  3
   33.1800  -17.9200    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 20 25  1  0
 17 26  1  0
  1 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 31 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 32 38  1  0
 30 39  1  0
 33 40  1  0
 26 41  1  0
 26 42  2  0
 26 43  2  0
 40 44  2  0
 40 45  1  0
 40 46  2  0
M  CHG  4  41  -1  45  -1  47   1  48   1
M  END
> <Source_Id>
C14078

> <Synonyms>
Congo red
 Direct red 28
 Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Congo red

> <Canonical_Smiles>
[Na+].[Na+].Nc1c(cc(c2ccccc12)S(=O)(=O)[O-])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-]

> <MMDid>
9835

> <Molecular_Formula>
C32H22N6Na2O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.083766

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   15.3660  -11.1366    0.0000 C   0  0  2  0  0  0
   14.1596  -10.4313    0.0000 O   0  0
   15.3601  -12.5411    0.0000 C   0  0  1  0  0  0
   12.9416  -11.1307    0.0000 C   0  0
   14.1480  -13.2288    0.0000 C   0  0
   16.5724  -13.2404    0.0000 O   0  0
   12.9358  -12.5294    0.0000 C   0  0
   11.7294  -10.4256    0.0000 C   0  0
   11.7294  -13.2288    0.0000 C   0  0
   10.5171  -11.1307    0.0000 C   0  0
   10.5171  -12.5294    0.0000 C   0  0
   11.7352  -14.6275    0.0000 O   0  0
    9.2991  -10.4256    0.0000 O   0  0
   16.5841  -10.4372    0.0000 C   0  0
   16.5841   -9.0385    0.0000 C   0  0
   17.7905  -11.1540    0.0000 C   0  0
   17.8022   -8.3508    0.0000 C   0  0
   19.0086  -10.4546    0.0000 C   0  0
   19.0143   -9.0502    0.0000 C   0  0
   17.7612   -6.9578    0.0000 O   0  0
   20.2207   -8.3565    0.0000 O   0  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
  5  7  1  0
 10 11  1  0
  1 14  1  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  2  0
  4  8  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 19 21  1  0
 18 19  2  0
M  END
> <Source_Id>
C14079

> <Synonyms>
(-)-Catechin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Catechin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3

> <MMDid>
9836

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   16.1933  -12.3200    0.0000 C   0  0
   17.5933  -12.3200    0.0000 N   0  0
   18.2933  -11.1076    0.0000 C   0  0
   19.6933  -11.1076    0.0000 C   0  0
   20.3933   -9.8951    0.0000 C   0  0
   19.6933   -8.6827    0.0000 C   0  0
   18.2933   -8.6827    0.0000 C   0  0
   17.5933   -9.8951    0.0000 C   0  0
   20.3929  -12.3193    0.0000 O   0  0
   20.3945   -7.4682    0.0000 C   0  0
   15.3704  -11.1874    0.0000 S   0  0
   14.0389  -11.6200    0.0000 C   0  0
   14.0389  -13.0200    0.0000 C   0  0
   15.3704  -13.4526    0.0000 N   0  0
   24.0333  -10.0333    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  1 14  2  0
M  END
> <Source_Id>
C14081

> <Synonyms>
CBS 113A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CBS 113A

> <Canonical_Smiles>
Cl.Cc1ccc(Nc2nccs2)c(O)c1

> <MMDid>
9837

> <Molecular_Formula>
C10H11ClN2OS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.02806171

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   -1.7708   -0.7667    0.0000 C   0  0
   -1.7708   -1.5958    0.0000 C   0  0
   -1.0505   -2.0125    0.0000 C   0  0
   -1.0505   -0.3500    0.0000 C   0  0
   -0.3343   -0.7667    0.0000 C   0  0
   -0.3378   -1.5958    0.0000 C   0  0
    0.3790   -2.0155    0.0000 C   0  0
    1.0994   -1.6019    0.0000 C   0  0
    1.1030   -0.7728    0.0000 C   0  0
    0.3861   -0.3531    0.0000 C   0  0
   -1.0494    0.4792    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
M  END
> <Source_Id>
C14082

> <Synonyms>
1-Methylnaphthalene
 alpha-Methylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methylnaphthalene

> <Canonical_Smiles>
Cc1cccc2ccccc12

> <MMDid>
9838

> <Molecular_Formula>
C11H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.07825

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -1.8125   -8.0333    0.0000 C   0  0
   -1.8125   -8.8625    0.0000 C   0  0
   -1.0921   -9.2792    0.0000 C   0  0
   -1.0921   -7.6208    0.0000 C   0  0
   -0.3760   -8.0333    0.0000 C   0  0
   -0.3795   -8.8625    0.0000 C   0  0
    0.3332   -9.2822    0.0000 C   0  0
    1.0536   -8.8686    0.0000 C   0  0
    1.0571   -8.0394    0.0000 C   0  0  1  0  0  0
    0.3403   -7.6239    0.0000 C   0  0  2  0  0  0
   -1.0911   -6.7917    0.0000 C   0  0
    0.3438   -6.7947    0.0000 O   0  0
    1.7775   -7.6300    0.0000 O   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 10 12  1  1
  2  3  1  0
  9 13  1  1
M  END
> <Source_Id>
C14083

> <Synonyms>
cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene

> <Canonical_Smiles>
Cc1cccc2C=C[C@H](O)[C@H](O)c12

> <MMDid>
9839

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   -1.6958  -16.2917    0.0000 C   0  0
   -1.6958  -17.1208    0.0000 C   0  0
   -0.9755  -17.5375    0.0000 C   0  0
   -0.9755  -15.8792    0.0000 C   0  0
   -0.2593  -16.2917    0.0000 C   0  0
   -0.2628  -17.1208    0.0000 C   0  0
    0.4499  -17.5405    0.0000 C   0  0
    1.1703  -17.1269    0.0000 C   0  0
    1.1738  -16.2978    0.0000 C   0  0
    0.4569  -15.8822    0.0000 C   0  0
   -0.9744  -15.0500    0.0000 C   0  0
    0.4604  -15.0531    0.0000 O   0  0
    1.8942  -15.8883    0.0000 O   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 10 12  1  0
  2  3  1  0
  9 13  1  0
M  END
> <Source_Id>
C14084

> <Synonyms>
1,2-Dihydroxy-8-methylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxy-8-methylnaphthalene

> <Canonical_Smiles>
Cc1cccc2ccc(O)c(O)c12

> <MMDid>
9840

> <Molecular_Formula>
C11H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.06808

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   -1.4333  -24.0833    0.0000 C   0  0
   -1.4333  -24.9083    0.0000 C   0  0
   -0.7171  -25.3208    0.0000 C   0  0
   -0.7171  -23.6708    0.0000 C   0  0
   -0.0051  -24.0833    0.0000 C   0  0
   -0.0087  -24.9083    0.0000 C   0  0
    0.7040  -25.3239    0.0000 C   0  0
    1.4203  -24.9144    0.0000 C   0  0
    1.4238  -24.0894    0.0000 C   0  0
    0.7111  -23.6739    0.0000 O   0  0
    2.1692  -24.4550    0.0000 O   0  0
    1.8292  -23.3708    0.0000 C   0  0
    2.6541  -23.3626    0.0000 O   0  0
    1.4096  -22.6605    0.0000 O   0  0
   -0.7161  -22.8458    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
  1  2  2  0
  9 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  2  0
  5  4  2  0
  4 15  1  0
M  END
> <Source_Id>
C14085

> <Synonyms>
2-Hydroxy-8-methylchromene-2-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-8-methylchromene-2-carboxylate

> <Canonical_Smiles>
Cc1cccc2C=CC(O)(Oc12)C(=O)O

> <MMDid>
9841

> <Molecular_Formula>
C11H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.05791

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   -1.0875  -31.9667    0.0000 C   0  0
   -1.0875  -32.7917    0.0000 C   0  0
   -0.3713  -33.2042    0.0000 C   0  0
   -0.3713  -31.5542    0.0000 C   0  0
    0.3407  -31.9667    0.0000 C   0  0
    0.3372  -32.7917    0.0000 C   0  0
    1.0499  -33.2072    0.0000 C   0  0
    1.7661  -32.7978    0.0000 C   0  0
    1.7696  -31.9728    0.0000 C   0  0
    1.0569  -31.5572    0.0000 O   0  0
    2.5150  -32.3383    0.0000 O   0  0
    2.1750  -31.2542    0.0000 C   0  0
    3.0000  -31.2459    0.0000 O   0  0
    1.7554  -30.5438    0.0000 O   0  0
   -0.3703  -30.7292    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  5  1  0
  9 11  2  0
  1  2  2  0
  9 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  2  0
  5  4  2  0
  4 15  1  0
M  END
> <Source_Id>
C14086

> <Synonyms>
2-Hydroxy-3-methylbenzalpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-methylbenzalpyruvate

> <Canonical_Smiles>
Cc1cccc(\C=C/C(=O)C(=O)O)c1O

> <MMDid>
9842

> <Molecular_Formula>
C11H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.05791

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   -0.4958  -40.4167    0.0000 C   0  0
   -0.4958  -41.2458    0.0000 C   0  0
    0.2245  -41.6625    0.0000 C   0  0
    0.2245  -40.0000    0.0000 C   0  0
    0.9407  -40.4167    0.0000 C   0  0
    0.9372  -41.2458    0.0000 C   0  0
    1.6540  -41.6655    0.0000 C   0  0
    2.3744  -41.2519    0.0000 O   0  0
    1.6611  -40.0031    0.0000 O   0  0
    0.2256  -39.1708    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
M  END
> <Source_Id>
C14087

> <Synonyms>
3-Methylsalicylaldehyde
 2-Hydroxy-3-methylbenzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylsalicylaldehyde

> <Canonical_Smiles>
Cc1cccc(C=O)c1O

> <MMDid>
9843

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   -0.3292  -48.1792    0.0000 C   0  0
   -0.3292  -49.0083    0.0000 C   0  0
    0.3912  -49.4250    0.0000 C   0  0
    0.3912  -47.7667    0.0000 C   0  0
    1.1074  -48.1792    0.0000 C   0  0
    1.1038  -49.0083    0.0000 C   0  0
    1.8207  -49.4280    0.0000 C   0  0
    2.5411  -49.0144    0.0000 O   0  0
    1.8278  -47.7697    0.0000 O   0  0
    0.3922  -46.9375    0.0000 C   0  0
    1.8172  -50.2572    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
  7 11  1  0
M  END
> <Source_Id>
C14088
HMDB02390

> <Synonyms>
3-Methylsalicylate
3-Cresotinic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylsalicylate

> <Canonical_Smiles>
Cc1cccc(C(=O)O)c1O

> <MMDid>
9844

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    6.6958   -0.9333    0.0000 C   0  0
    6.6958   -1.7625    0.0000 C   0  0
    7.4162   -2.1792    0.0000 C   0  0
    7.4162   -0.5208    0.0000 C   0  0
    8.1324   -0.9333    0.0000 C   0  0
    8.1288   -1.7625    0.0000 C   0  0
    8.8457   -2.1822    0.0000 C   0  0
    9.5661   -1.7686    0.0000 C   0  0
    9.5696   -0.9394    0.0000 C   0  0
    8.8528   -0.5239    0.0000 C   0  0
    7.4172    0.3083    0.0000 C   0  0
    8.1364    0.7241    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  1  0
M  END
> <Source_Id>
C14089

> <Synonyms>
1-Hydroxymethylnaphthalene
 1-Naphthalenemethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxymethylnaphthalene

> <Canonical_Smiles>
OCc1cccc2ccccc12

> <MMDid>
9845

> <Molecular_Formula>
C11H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.073165

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   16.0042   -0.9667    0.0000 C   0  0
   16.0042   -1.7958    0.0000 C   0  0
   16.7245   -2.2125    0.0000 C   0  0
   16.7245   -0.5542    0.0000 C   0  0
   17.4407   -0.9667    0.0000 C   0  0
   17.4372   -1.7958    0.0000 C   0  0
   18.1540   -2.2155    0.0000 C   0  0
   18.8744   -1.8019    0.0000 C   0  0
   18.8780   -0.9728    0.0000 C   0  0
   18.1611   -0.5572    0.0000 C   0  0
   16.7256    0.2750    0.0000 C   0  0
   17.4447    0.6908    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
M  END
> <Source_Id>
C14090
CPD-7614

> <Synonyms>
1-Naphthaldehyde
 1-Formylnaphthalene
1-naphthaldehyde

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Naphthaldehyde

> <Canonical_Smiles>
O=Cc1cccc2ccccc12

> <MMDid>
9846

> <Molecular_Formula>
C11H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.057515

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   24.7167   -1.0833    0.0000 C   0  0
   24.7167   -1.9125    0.0000 C   0  0
   25.4370   -2.3292    0.0000 C   0  0
   25.4370   -0.6708    0.0000 C   0  0
   26.1532   -1.0833    0.0000 C   0  0
   26.1497   -1.9125    0.0000 C   0  0
   26.8665   -2.3322    0.0000 C   0  0
   27.5869   -1.9186    0.0000 C   0  0
   27.5905   -1.0894    0.0000 C   0  0
   26.8736   -0.6739    0.0000 C   0  0
   25.4381    0.1583    0.0000 C   0  0
   26.1572    0.5741    0.0000 O   0  0
   24.7199    0.5759    0.0000 O   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
M  END
> <Source_Id>
C14091
CPD-7615

> <Synonyms>
1-Naphthoic acid
 1-Carboxynaphthalene
 alpha-Naphthoic acid
1-naphthoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Naphthoic acid

> <Canonical_Smiles>
OC(=O)c1cccc2ccccc12

> <MMDid>
9847

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   24.7417   -8.2458    0.0000 C   0  0
   24.7417   -9.0750    0.0000 C   0  0
   25.4620   -9.4917    0.0000 C   0  0
   25.4620   -7.8333    0.0000 C   0  0
   26.1782   -8.2458    0.0000 C   0  0
   26.1747   -9.0750    0.0000 C   0  0
   26.8874   -9.4947    0.0000 C   0  0
   27.6078   -9.0811    0.0000 C   0  0
   27.6113   -8.2519    0.0000 C   0  0  1  0  0  0
   26.8944   -7.8364    0.0000 C   0  0  2  0  0  0
   25.4631   -7.0042    0.0000 C   0  0
   26.1822   -6.5884    0.0000 O   0  0
   24.7449   -6.5866    0.0000 O   0  0
   26.8980   -7.0072    0.0000 O   0  0
   28.3317   -7.8425    0.0000 O   0  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
 10 14  1  1
  5  4  2  0
  9 15  1  1
M  END
> <Source_Id>
C14092

> <Synonyms>
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene

> <Canonical_Smiles>
O[C@H]1C=Cc2cccc(C(=O)O)c2[C@H]1O

> <MMDid>
9848

> <Molecular_Formula>
C11H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.05791

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   24.8500  -15.9083    0.0000 C   0  0
   24.8500  -16.7375    0.0000 C   0  0
   25.5704  -17.1542    0.0000 C   0  0
   25.5704  -15.4958    0.0000 C   0  0
   26.2865  -15.9083    0.0000 C   0  0
   26.2830  -16.7375    0.0000 C   0  0
   26.9957  -17.1572    0.0000 C   0  0
   27.7161  -16.7436    0.0000 C   0  0
   27.7196  -15.9144    0.0000 C   0  0
   27.0028  -15.4989    0.0000 C   0  0
   25.5714  -14.6667    0.0000 C   0  0
   26.2906  -14.2509    0.0000 O   0  0
   24.8533  -14.2491    0.0000 O   0  0
   27.0063  -14.6697    0.0000 O   0  0
   28.4400  -15.5050    0.0000 O   0  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
 10 14  1  0
  5  4  2  0
  9 15  1  0
M  END
> <Source_Id>
C14093

> <Synonyms>
1,2-Dihydroxy-8-carboxynaphthalene
 7,8-Dihydroxy-1-naphthalenecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxy-8-carboxynaphthalene

> <Canonical_Smiles>
OC(=O)c1cccc2ccc(O)c(O)c12

> <MMDid>
9849

> <Molecular_Formula>
C11H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.04226

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   24.9750  -23.6583    0.0000 C   0  0
   24.9750  -24.4875    0.0000 C   0  0
   25.6954  -24.9042    0.0000 C   0  0
   25.6954  -23.2458    0.0000 C   0  0
   26.4074  -23.6583    0.0000 C   0  0
   26.4038  -24.4875    0.0000 C   0  0
   27.1207  -24.9072    0.0000 C   0  0
   27.8411  -24.4936    0.0000 C   0  0
   27.8446  -23.6644    0.0000 C   0  0
   27.1278  -23.2489    0.0000 O   0  0
   25.6964  -22.4167    0.0000 C   0  0
   26.4114  -22.0009    0.0000 O   0  0
   24.9783  -21.9991    0.0000 O   0  0
   28.0542  -22.8583    0.0000 C   0  0
   28.6708  -23.6625    0.0000 O   0  0
   28.8539  -22.6399    0.0000 O   0  0
   27.4672  -22.2786    0.0000 O   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  9 14  1  0
  5  4  2  0
  9 15  1  0
  4  1  1  0
 14 16  2  0
  5  6  1  0
 14 17  1  0
M  END
> <Source_Id>
C14094

> <Synonyms>
2-Carboxy-2-hydroxy-8-carboxychromene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Carboxy-2-hydroxy-8-carboxychromene

> <Canonical_Smiles>
OC(=O)c1cccc2C=CC(O)(Oc12)C(=O)O

> <MMDid>
9850

> <Molecular_Formula>
C11H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.03209

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   25.2833  -31.5833    0.0000 C   0  0
   25.2833  -32.4125    0.0000 C   0  0
   26.0037  -32.8292    0.0000 C   0  0
   26.0037  -31.1708    0.0000 C   0  0
   26.7157  -31.5833    0.0000 C   0  0
   26.7122  -32.4125    0.0000 C   0  0
   27.4290  -32.8322    0.0000 C   0  0
   28.1494  -32.4186    0.0000 C   0  0
   28.1530  -31.5894    0.0000 C   0  0
   27.4361  -31.1739    0.0000 O   0  0
   26.0047  -30.3417    0.0000 C   0  0
   26.7197  -29.9259    0.0000 O   0  0
   25.2866  -29.9241    0.0000 O   0  0
   28.3625  -30.7833    0.0000 C   0  0
   28.9792  -31.5875    0.0000 O   0  0
   29.1622  -30.5649    0.0000 O   0  0
   27.7755  -30.2036    0.0000 O   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  5  1  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  9 14  1  0
  5  4  2  0
  9 15  2  0
  4  1  1  0
 14 16  2  0
  5  6  1  0
 14 17  1  0
M  END
> <Source_Id>
C14095

> <Synonyms>
2-Hydroxy-3-carboxybenzalpyruvate
 3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-carboxybenzalpyruvate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C/c1cccc(C(=O)O)c1O

> <MMDid>
9851

> <Molecular_Formula>
C11H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.03209

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   25.6250  -39.9917    0.0000 C   0  0
   25.6250  -40.8208    0.0000 C   0  0
   26.3454  -41.2375    0.0000 C   0  0
   26.3454  -39.5792    0.0000 C   0  0
   27.0615  -39.9917    0.0000 C   0  0
   27.0580  -40.8208    0.0000 C   0  0
   27.7819  -39.5822    0.0000 O   0  0
   26.3464  -38.7500    0.0000 C   0  0
   27.0656  -38.3342    0.0000 O   0  0
   25.6283  -38.3324    0.0000 O   0  0
   27.7765  -41.2377    0.0000 C   0  0
   28.4953  -40.8213    0.0000 O   0  0
  2  3  1  0
  5  6  1  0
  7  5  1  0
  3  6  2  0
  4  8  1  0
  5  4  2  0
  8  9  2  0
  4  1  1  0
  8 10  1  0
  6 11  1  0
  1  2  2  0
 11 12  2  0
M  END
> <Source_Id>
C14096

> <Synonyms>
3-Formylsalicylic acid
 2-Hydroxyisophthalaldehydic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Formylsalicylic acid

> <Canonical_Smiles>
OC(=O)c1cccc(C=O)c1O

> <MMDid>
9852

> <Molecular_Formula>
C8H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.02661

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   25.7542  -47.4417    0.0000 C   0  0
   25.7542  -48.2708    0.0000 C   0  0
   26.4745  -48.6833    0.0000 C   0  0
   26.4745  -47.0250    0.0000 C   0  0
   27.1907  -47.4417    0.0000 C   0  0
   27.1872  -48.2708    0.0000 C   0  0
   27.9111  -47.0281    0.0000 O   0  0
   26.4756  -46.1958    0.0000 C   0  0
   27.1947  -45.7842    0.0000 O   0  0
   25.7574  -45.7824    0.0000 O   0  0
   27.9057  -48.6835    0.0000 C   0  0
   28.6245  -48.2713    0.0000 O   0  0
   27.9054  -49.5127    0.0000 O   0  0
  5  6  1  0
  7  5  1  0
  3  6  2  0
  4  8  1  0
  5  4  2  0
  8  9  2  0
  4  1  1  0
  8 10  1  0
  6 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
M  END
> <Source_Id>
C14097

> <Synonyms>
2-Hydroxyisophthalic acid
 2-Hydroxy-1,3-benzenedicarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyisophthalic acid

> <Canonical_Smiles>
OC(=O)c1cccc(C(=O)O)c1O

> <MMDid>
9853

> <Molecular_Formula>
C8H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.021525

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
    5.6250    1.3667    0.0000 C   0  0
    5.6250    0.5333    0.0000 C   0  0
    6.3454    0.1208    0.0000 C   0  0
    6.3454    1.7792    0.0000 C   0  0
    7.0574    1.3667    0.0000 C   0  0
    7.0538    0.5375    0.0000 C   0  0
    7.7707    0.1178    0.0000 C   0  0
    8.4911    0.5272    0.0000 C   0  0
    8.4946    1.3564    0.0000 C   0  0
    7.7778    1.7761    0.0000 C   0  0
    4.9066    1.7795    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
M  END
> <Source_Id>
C14098

> <Synonyms>
2-Methylnaphthalene
 beta-Methylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylnaphthalene

> <Canonical_Smiles>
Cc1ccc2ccccc2c1

> <MMDid>
9854

> <Molecular_Formula>
C11H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.07825

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
    5.8917  -11.9125    0.0000 C   0  0
    5.8917  -12.7458    0.0000 C   0  0
    6.6120  -13.1583    0.0000 C   0  0
    6.6120  -11.5000    0.0000 C   0  0
    7.3282  -11.9125    0.0000 C   0  0
    7.3247  -12.7417    0.0000 C   0  0
    8.0415  -13.1614    0.0000 C   0  0
    8.7619  -12.7519    0.0000 C   0  0
    8.7655  -11.9228    0.0000 C   0  0
    8.0486  -11.5031    0.0000 C   0  0
    5.1732  -11.4996    0.0000 C   0  0
    4.4544  -11.9118    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  2  0
M  END
> <Source_Id>
C14099

> <Synonyms>
2-Naphthaldehyde
 2-Naphthalenecarboxaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Naphthaldehyde

> <Canonical_Smiles>
O=Cc1ccc2ccccc2c1

> <MMDid>
9855

> <Molecular_Formula>
C11H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.057515

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   -2.7167  -11.7417    0.0000 C   0  0
   -2.7167  -12.5708    0.0000 C   0  0
   -1.9963  -12.9833    0.0000 C   0  0
   -1.9963  -11.3250    0.0000 C   0  0
   -1.2801  -11.7417    0.0000 C   0  0
   -1.2837  -12.5708    0.0000 C   0  0
   -0.5668  -12.9864    0.0000 C   0  0
   -0.5597  -11.3281    0.0000 O   0  0
   -3.4351  -11.3246    0.0000 C   0  0
   -4.1539  -11.7409    0.0000 O   0  0
   -0.5703  -13.8155    0.0000 O   0  0
    0.1494  -12.5769    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  8  5  1  0
  5  4  2  0
  1  9  1  0
  4  1  1  0
  9 10  2  0
  7 11  2  0
  1  2  2  0
  7 12  1  0
M  END
> <Source_Id>
C14100

> <Synonyms>
4-Formylsalicylic acid
 4-Formyl-2-hydroxybenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Formylsalicylic acid

> <Canonical_Smiles>
OC(=O)c1ccc(C=O)cc1O

> <MMDid>
9856

> <Molecular_Formula>
C8H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.02661

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    6.0000  -19.9625    0.0000 C   0  0
    6.0000  -20.7917    0.0000 C   0  0
    6.7204  -21.2083    0.0000 C   0  0
    6.7204  -19.5500    0.0000 C   0  0
    7.4365  -19.9625    0.0000 C   0  0
    7.4330  -20.7917    0.0000 C   0  0
    8.1499  -21.2114    0.0000 C   0  0
    8.8703  -20.7978    0.0000 C   0  0
    8.8738  -19.9686    0.0000 C   0  0
    8.1569  -19.5531    0.0000 C   0  0
    5.2816  -19.5496    0.0000 C   0  0
    4.5627  -19.9618    0.0000 O   0  0
    5.2820  -18.7205    0.0000 O   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
M  END
> <Source_Id>
C14101

> <Synonyms>
2-Naphthoic acid
 2-Naphthalenecarboxylic acid
 beta-Naphthoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Naphthoic acid

> <Canonical_Smiles>
OC(=O)c1ccc2ccccc2c1

> <MMDid>
9857

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   14.6958    1.0792    0.0000 C   0  0
   14.6958    0.2500    0.0000 C   0  0
   15.4162   -0.1667    0.0000 C   0  0
   15.4162    1.4917    0.0000 C   0  0
   16.1324    1.0792    0.0000 C   0  0
   16.1288    0.2500    0.0000 C   0  0
   16.8457   -0.1697    0.0000 C   0  0
   17.5661    0.2439    0.0000 C   0  0
   17.5696    1.0731    0.0000 C   0  0  1  0  0  0
   16.8528    1.4886    0.0000 C   0  0  2  0  0  0
   13.9774    1.4920    0.0000 C   0  0
   16.8563    2.3178    0.0000 O   0  0
   18.2900    1.4825    0.0000 O   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 10 12  1  1
  2  3  1  0
  9 13  1  1
M  END
> <Source_Id>
C14102

> <Synonyms>
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene

> <Canonical_Smiles>
Cc1ccc2C=C[C@H](O)[C@H](O)c2c1

> <MMDid>
9858

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   24.2167    1.1417    0.0000 C   0  0
   24.2167    0.3125    0.0000 C   0  0
   24.9370   -0.1000    0.0000 C   0  0
   24.9370    1.5583    0.0000 C   0  0
   25.6490    1.1417    0.0000 C   0  0
   25.6455    0.3125    0.0000 C   0  0
   26.3624   -0.1030    0.0000 C   0  0
   26.3694    1.5553    0.0000 O   0  0
   23.4982    1.5587    0.0000 C   0  0
   27.0828    0.3064    0.0000 O   0  0
   26.3589   -0.9322    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  8  5  1  0
  5  4  2  0
  1  9  1  0
  4  1  1  0
  7 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C14103

> <Synonyms>
4-Methylsalicylate
 m-Cresotic acid
 2-Hydroxy-4-methylbenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methylsalicylate

> <Canonical_Smiles>
Cc1ccc(C(=O)O)c(O)c1

> <MMDid>
9859

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   15.0875   -4.4583    0.0000 C   0  0
   15.0875   -5.2875    0.0000 C   0  0
   15.8079   -5.7042    0.0000 C   0  0
   15.8079   -4.0458    0.0000 C   0  0
   16.5199   -4.4583    0.0000 C   0  0
   16.5163   -5.2875    0.0000 C   0  0
   17.2332   -5.7072    0.0000 C   0  0
   17.9536   -5.2936    0.0000 C   0  0
   17.9571   -4.4644    0.0000 C   0  0  1  0  0  0
   17.2403   -4.0489    0.0000 C   0  0  2  0  0  0
   14.3691   -4.0455    0.0000 C   0  0
   13.6502   -4.4576    0.0000 O   0  0
   17.2438   -3.2197    0.0000 O   0  0
   18.6775   -4.0550    0.0000 O   0  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 10 13  1  1
  3  6  2  0
  9 14  1  1
M  END
> <Source_Id>
C14104

> <Synonyms>
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene

> <Canonical_Smiles>
OCc1ccc2C=C[C@H](O)[C@H](O)c2c1

> <MMDid>
9860

> <Molecular_Formula>
C11H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.078645

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   15.2833  -12.3375    0.0000 C   0  0
   15.2833  -13.1667    0.0000 C   0  0
   16.0037  -13.5833    0.0000 C   0  0
   16.0037  -11.9250    0.0000 C   0  0
   16.7157  -12.3375    0.0000 C   0  0
   16.7122  -13.1667    0.0000 C   0  0
   17.4290  -13.5864    0.0000 C   0  0
   18.1494  -13.1728    0.0000 C   0  0
   18.1530  -12.3436    0.0000 C   0  0
   17.4361  -11.9281    0.0000 C   0  0
   14.5649  -11.9246    0.0000 C   0  0
   13.8461  -12.3368    0.0000 O   0  0
   17.4396  -11.0989    0.0000 O   0  0
   18.8733  -11.9342    0.0000 O   0  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 10 13  1  0
  3  6  2  0
  9 14  1  0
M  END
> <Source_Id>
C14105

> <Synonyms>
1,2-Dihydroxy-7-hydroxymethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxy-7-hydroxymethylnaphthalene

> <Canonical_Smiles>
OCc1ccc2ccc(O)c(O)c2c1

> <MMDid>
9861

> <Molecular_Formula>
C11H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.062995

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   15.3708  -19.5917    0.0000 C   0  0
   15.3708  -20.4167    0.0000 C   0  0
   16.0870  -20.8292    0.0000 C   0  0
   16.0870  -19.1792    0.0000 C   0  0
   16.7990  -19.5917    0.0000 C   0  0
   16.7955  -20.4167    0.0000 C   0  0
   17.5082  -20.8322    0.0000 C   0  0
   18.2244  -20.4228    0.0000 C   0  0
   18.2280  -19.5978    0.0000 C   0  0
   17.5153  -19.1822    0.0000 O   0  0
   14.6566  -19.1788    0.0000 C   0  0
   13.9419  -19.5909    0.0000 O   0  0
   18.9733  -19.9633    0.0000 O   0  0
   18.6333  -18.8792    0.0000 C   0  0
   19.4583  -18.8709    0.0000 O   0  0
   18.2137  -18.1688    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
  9 13  1  0
  3  6  2  0
  9 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 14 16  2  0
M  END
> <Source_Id>
C14106

> <Synonyms>
2-Hydroxy-7-hydroxymethylchromene-2-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-7-hydroxymethylchromene-2-carboxylate

> <Canonical_Smiles>
OCc1ccc2C=CC(O)(Oc2c1)C(=O)O

> <MMDid>
9862

> <Molecular_Formula>
C11H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.052825

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   15.4917  -26.8792    0.0000 C   0  0
   15.4917  -27.7042    0.0000 C   0  0
   16.2079  -28.1167    0.0000 C   0  0
   16.2079  -26.4667    0.0000 C   0  0
   16.9199  -26.8792    0.0000 C   0  0
   16.9163  -27.7042    0.0000 C   0  0
   17.6290  -28.1197    0.0000 C   0  0
   18.3453  -27.7103    0.0000 C   0  0
   18.3488  -26.8853    0.0000 C   0  0
   17.6361  -26.4697    0.0000 O   0  0
   14.7774  -26.4663    0.0000 C   0  0
   14.0627  -26.8784    0.0000 O   0  0
   19.0942  -27.2508    0.0000 O   0  0
   18.7542  -26.1667    0.0000 C   0  0
   19.5791  -26.1584    0.0000 O   0  0
   18.3346  -25.4563    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
  9 13  2  0
  3  6  2  0
  9 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 14 16  2  0
M  END
> <Source_Id>
C14107

> <Synonyms>
2-Hydroxy-4-hydroxymethylbenzalpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-4-hydroxymethylbenzalpyruvate

> <Canonical_Smiles>
OCc1ccc(\C=C/C(=O)C(=O)O)c(O)c1

> <MMDid>
9863

> <Molecular_Formula>
C11H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.052825

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   15.8042  -34.2208    0.0000 C   0  0
   15.8042  -35.0458    0.0000 C   0  0
   16.5204  -35.4583    0.0000 C   0  0
   16.5204  -33.8083    0.0000 C   0  0
   17.2324  -34.2208    0.0000 C   0  0
   17.2288  -35.0458    0.0000 C   0  0
   17.9415  -35.4614    0.0000 C   0  0
   17.9486  -33.8114    0.0000 O   0  0
   15.0899  -33.8080    0.0000 C   0  0
   14.3752  -34.2201    0.0000 O   0  0
   18.6578  -35.0519    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  8  5  1  0
  5  4  2  0
  1  9  1  0
  4  1  1  0
  9 10  1  0
  7 11  2  0
M  END
> <Source_Id>
C14108

> <Synonyms>
4-Hydroxymethylsalicylaldehyde
 2-Hydroxy-4-hydroxymethyl-benzaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxymethylsalicylaldehyde

> <Canonical_Smiles>
OCc1ccc(C=O)c(O)c1

> <MMDid>
9864

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   16.0958  -41.8458    0.0000 C   0  0
   16.0958  -42.6708    0.0000 C   0  0
   16.8120  -43.0833    0.0000 C   0  0
   16.8120  -41.4333    0.0000 C   0  0
   17.5240  -41.8458    0.0000 C   0  0
   17.5205  -42.6708    0.0000 C   0  0
   18.2332  -43.0864    0.0000 C   0  0
   18.2403  -41.4364    0.0000 O   0  0
   15.3816  -41.4330    0.0000 C   0  0
   14.6669  -41.8451    0.0000 O   0  0
   18.9494  -42.6769    0.0000 O   0  0
   18.2297  -43.9114    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  8  5  1  0
  5  4  2  0
  1  9  1  0
  4  1  1  0
  9 10  1  0
  7 11  2  0
  1  2  2  0
  7 12  1  0
M  END
> <Source_Id>
C14109

> <Synonyms>
4-Hydroxymethylsalicylate
 2-Hydroxy-4-hydroxymethylbenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxymethylsalicylate

> <Canonical_Smiles>
OCc1ccc(C(=O)O)c(O)c1

> <MMDid>
9865

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   16.2625  -49.6333    0.0000 C   0  0
   16.2625  -50.4625    0.0000 C   0  0
   16.9787  -50.8792    0.0000 C   0  0
   16.9787  -49.2208    0.0000 C   0  0
   17.6949  -49.6333    0.0000 C   0  0
   17.6913  -50.4625    0.0000 C   0  0
   18.4082  -50.8822    0.0000 O   0  0
   18.4153  -49.2239    0.0000 O   0  0
   15.5441  -49.2205    0.0000 C   0  0
   14.8252  -49.6326    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  6  1  0
  6  7  1  0
  8  5  1  0
  5  4  2  0
  1  9  1  0
  4  1  1  0
  9 10  1  0
M  END
> <Source_Id>
C14110

> <Synonyms>
4-Hydroxymethylcatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxymethylcatechol

> <Canonical_Smiles>
OCc1ccc(O)c(O)c1

> <MMDid>
9866

> <Molecular_Formula>
C7H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.047345

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    6.3708   -6.6958    0.0000 C   0  0
    6.3708   -7.5250    0.0000 C   0  0
    7.0912   -7.9417    0.0000 C   0  0
    7.0912   -6.2833    0.0000 C   0  0
    7.8074   -6.6958    0.0000 C   0  0
    7.8038   -7.5250    0.0000 C   0  0
    8.5207   -7.9447    0.0000 C   0  0
    9.2411   -7.5311    0.0000 C   0  0
    9.2446   -6.7019    0.0000 C   0  0
    8.5278   -6.2864    0.0000 C   0  0
    5.6524   -6.2830    0.0000 C   0  0
    4.9336   -6.6951    0.0000 O   0  0
    5.6528   -5.4538    0.0000 O   0  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
M  END
> <Source_Id>
C14111

> <Synonyms>
5,6,7,8-Tetrahydro-2-naphthoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6,7,8-Tetrahydro-2-naphthoic acid

> <Canonical_Smiles>
OC(=O)c1ccc2CCCCc2c1

> <MMDid>
9867

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
    7.8375  -21.6667    0.0000 C   0  0  2  0  0  0
    7.8375  -22.4958    0.0000 C   0  0  1  0  0  0
    8.5579  -22.9125    0.0000 C   0  0
    8.5579  -21.2542    0.0000 C   0  0
    9.2740  -21.6667    0.0000 C   0  0
    9.2705  -22.4958    0.0000 C   0  0
    7.4008  -20.9625    0.0000 C   0  0
    6.5724  -20.9845    0.0000 O   0  0
    7.7943  -20.2327    0.0000 O   0  0
    7.1229  -22.9080    0.0000 C   0  0
    6.4086  -22.4953    0.0000 C   0  0
    5.6939  -22.9075    0.0000 O   0  0
    6.4089  -21.6703    0.0000 O   0  0
  2  3  1  0
  1  7  1  1
  3  6  1  0
  7  8  2  0
  5  4  1  0
  7  9  1  0
  4  1  1  0
  2 10  1  1
 10 11  1  0
  1  2  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
M  END
> <Source_Id>
C14112

> <Synonyms>
cis-2-Carboxycyclohexyl-acetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-Carboxycyclohexyl-acetic acid

> <Canonical_Smiles>
OC(=O)C[C@@H]1CCCC[C@@H]1C(=O)O

> <MMDid>
9868

> <Molecular_Formula>
C9H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.08921

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   17.9625  -13.6708    0.0000 C   0  0
   17.9625  -14.5000    0.0000 C   0  0
   18.6829  -14.9167    0.0000 C   0  0
   18.6829  -13.2583    0.0000 C   0  0
   19.3990  -13.6708    0.0000 C   0  0
   19.3955  -14.5000    0.0000 C   0  0
   20.1124  -14.9197    0.0000 C   0  0
   20.8328  -14.5061    0.0000 C   0  0
   20.8363  -13.6769    0.0000 C   0  0
   20.1194  -13.2614    0.0000 C   0  0
   17.2441  -13.2580    0.0000 C   0  0
   16.5252  -13.6701    0.0000 O   0  0
   17.2445  -12.4288    0.0000 O   0  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1  2  1  0
 11 12  2  0
  2  3  1  0
 11 13  1  0
M  END
> <Source_Id>
C14113

> <Synonyms>
Decahydro-2-naphthoic acid
 Decahydro-2-naphthalenecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decahydro-2-naphthoic acid

> <Canonical_Smiles>
OC(=O)C1CCC2CCCCC2C1

> <MMDid>
9869

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   17.3375   -6.9042    0.0000 C   0  0
   17.3375   -7.7333    0.0000 C   0  0
   18.0579   -8.1500    0.0000 C   0  0
   18.0579   -6.4917    0.0000 C   0  0
   18.7740   -6.9042    0.0000 C   0  0
   18.7705   -7.7333    0.0000 C   0  0
   19.4874   -8.1530    0.0000 C   0  0
   20.2078   -7.7394    0.0000 C   0  0
   20.2113   -6.9103    0.0000 C   0  0
   19.4944   -6.4947    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
M  END
> <Source_Id>
C14114

> <Synonyms>
Tetralin
 1,2,3,4-Tetrahydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetralin

> <Canonical_Smiles>
C1CCc2ccccc2C1

> <MMDid>
9870

> <Molecular_Formula>
C10H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.0939

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    3.5750   -6.5208    0.0000 C   0  0
    3.5750   -7.3500    0.0000 C   0  0
    4.2954   -7.7667    0.0000 C   0  0
    4.2954   -6.1083    0.0000 C   0  0
    5.0115   -6.5208    0.0000 C   0  0
    5.0080   -7.3500    0.0000 C   0  0
    5.7249   -7.7697    0.0000 C   0  0
    6.4453   -7.3561    0.0000 C   0  0
    6.4488   -6.5269    0.0000 C   0  0
    5.7319   -6.1114    0.0000 C   0  0
    2.8566   -6.1080    0.0000 C   0  0
    2.1429   -6.5219    0.0000 C   0  0
    1.4276   -6.1108    0.0000 C   0  0
    2.1446   -7.3469    0.0000 C   0  0
    1.4309   -7.7608    0.0000 C   0  0
    0.7140   -6.5247    0.0000 O   0  0
    1.4260   -5.2858    0.0000 O   0  0
    0.7156   -7.3497    0.0000 O   0  0
    1.4326   -8.5858    0.0000 O   0  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 13 16  2  0
  5  6  1  0
 13 17  1  0
  6  7  1  0
 15 18  2  0
  7  8  2  0
 15 19  1  0
M  END
> <Source_Id>
C14115

> <Synonyms>
Naphthyl-2-methyl-succinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthyl-2-methyl-succinic acid

> <Canonical_Smiles>
OC(=O)CC(Cc1ccc2ccccc2c1)C(=O)O

> <MMDid>
9871

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910582D

 66 70  0  0  0  0            999 V2000
    8.3333   -9.4875    0.0000 C   0  0
    8.3333  -10.3167    0.0000 C   0  0
    9.0537  -10.7333    0.0000 C   0  0
    9.0537   -9.0750    0.0000 C   0  0
    9.7699   -9.4875    0.0000 C   0  0
    9.7663  -10.3167    0.0000 C   0  0
   10.4832  -10.7364    0.0000 C   0  0
   11.2036  -10.3228    0.0000 C   0  0
   11.2071   -9.4936    0.0000 C   0  0
   10.4903   -9.0781    0.0000 C   0  0
    7.6149   -9.0746    0.0000 C   0  0
    6.9013   -9.4886    0.0000 C   0  0
    6.1860   -9.0775    0.0000 C   0  0
    6.9029  -10.3136    0.0000 C   0  0
    6.1893  -10.7275    0.0000 C   0  0
    5.4723   -9.4914    0.0000 O   0  0
    5.4740  -10.3164    0.0000 O   0  0
    6.1909  -11.5525    0.0000 O   0  0
    6.1792   -8.2500    0.0000 S   0  0
    2.1415   -3.5699    0.0000 N   0  0
    1.8311   -4.8734    0.0000 C   0  0  2  0  0  0
    0.8311   -3.5699    0.0000 C   0  0
    2.1449   -2.8148    0.0000 C   0  0
    1.2105   -4.4251    0.0000 O   0  0
    1.6036   -5.5803    0.0000 C   0  0  1  0  0  0
    0.8311   -2.8148    0.0000 C   0  0
    0.1725   -3.9561    0.0000 N   0  0
    1.4898   -2.4320    0.0000 N   0  0
    0.6001   -4.8630    0.0000 C   0  0  1  0  0  0
    0.8380   -5.5803    0.0000 C   0  0  1  0  0  0
    2.0449   -6.1837    0.0000 O   0  0
    0.1725   -2.4389    0.0000 C   0  0
   -0.4758   -3.5699    0.0000 C   0  0
   -0.0999   -4.6423    0.0000 C   0  0
    0.4553   -6.1182    0.0000 O   0  0
   -0.4758   -2.8148    0.0000 N   0  0
    0.1725   -1.6878    0.0000 N   0  0
   -1.1275   -5.1286    0.0000 O   0  0
   -0.3413   -6.1113    0.0000 P   0  0
   -2.3240   -5.1423    0.0000 P   0  0
   -0.2861   -5.3975    0.0000 O   0  0
   -1.0757   -6.1286    0.0000 O   0  0
   -0.3482   -6.8665    0.0000 O   0  0
   -2.3240   -6.7286    0.0000 O   0  0
   -2.3171   -4.3837    0.0000 O   0  0
   -3.0758   -5.1286    0.0000 O   0  0
   -2.3206   -8.2596    0.0000 P   0  0
   -1.5378   -8.2424    0.0000 O   0  0
   -2.3309   -9.1458    0.0000 O   0  0
   -3.0723   -8.2458    0.0000 O   0  0
   -0.8930   -7.8699    0.0000 C   0  0
   -0.2413   -8.2424    0.0000 C   0  0
    0.4070   -7.8699    0.0000 C   0  0
   -0.2516   -8.9113    0.0000 C   0  0
   -0.2585   -7.4699    0.0000 C   0  0
    1.0587   -8.2424    0.0000 C   0  0
    0.4070   -7.1182    0.0000 O   0  0
    1.7070   -7.8699    0.0000 N   0  0
    1.0587   -8.9941    0.0000 O   0  0
    2.3553   -8.2424    0.0000 C   0  0
    3.0070   -7.8699    0.0000 C   0  0
    3.6553   -8.2424    0.0000 C   0  0
    4.3036   -7.8699    0.0000 N   0  0
    3.6553   -8.9941    0.0000 O   0  0
    4.9553   -8.2424    0.0000 C   0  0
    5.6036   -7.8665    0.0000 C   0  0
  1  2  2  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 13 16  2  0
  5  6  1  0
 15 17  2  0
  6  7  1  0
 15 18  1  0
  7  8  2  0
 13 19  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 21 20  1  1
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  6
 26 32  1  0
 27 33  2  0
 29 34  1  1
 30 35  1  6
 32 36  2  0
 32 37  1  0
 34 38  1  0
 35 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  2  0
 40 44  1  0
 40 45  1  0
 40 46  2  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 56 58  1  0
 56 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 65 66  1  0
 66 19  1  0
 26 28  1  0
 29 30  1  0
 33 36  1  0
M  END
> <Source_Id>
C14116

> <Synonyms>
Naphthyl-2-methyl-succinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthyl-2-methyl-succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)Cc4ccc5ccccc5c4

> <MMDid>
9872

> <Molecular_Formula>
C36H48N7O19P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.19386

$$$$

  SciTegic01210910582D

 66 70  0  0  0  0            999 V2000
    9.2917  -28.7375    0.0000 C   0  0
    9.2917  -29.5667    0.0000 C   0  0
   10.0120  -29.9833    0.0000 C   0  0
   10.0120  -28.3250    0.0000 C   0  0
   10.7282  -28.7375    0.0000 C   0  0
   10.7247  -29.5667    0.0000 C   0  0
   11.4415  -29.9864    0.0000 C   0  0
   12.1619  -29.5728    0.0000 C   0  0
   12.1655  -28.7436    0.0000 C   0  0
   11.4486  -28.3281    0.0000 C   0  0
    8.5732  -28.3246    0.0000 C   0  0
    7.8596  -28.7386    0.0000 C   0  0
    7.1443  -28.3275    0.0000 C   0  0
    7.8612  -29.5636    0.0000 C   0  0
    7.1476  -29.9775    0.0000 C   0  0
    6.4307  -28.7414    0.0000 O   0  0
    6.4323  -29.5664    0.0000 O   0  0
    7.1492  -30.8025    0.0000 O   0  0
    7.1375  -27.5000    0.0000 S   0  0
    3.0999  -22.8199    0.0000 N   0  0
    2.7895  -24.1234    0.0000 C   0  0  2  0  0  0
    1.7895  -22.8199    0.0000 C   0  0
    3.1033  -22.0648    0.0000 C   0  0
    2.1689  -23.6751    0.0000 O   0  0
    2.5620  -24.8303    0.0000 C   0  0  1  0  0  0
    1.7895  -22.0648    0.0000 C   0  0
    1.1309  -23.2061    0.0000 N   0  0
    2.4482  -21.6820    0.0000 N   0  0
    1.5585  -24.1130    0.0000 C   0  0  1  0  0  0
    1.7964  -24.8303    0.0000 C   0  0  1  0  0  0
    3.0033  -25.4337    0.0000 O   0  0
    1.1309  -21.6889    0.0000 C   0  0
    0.4826  -22.8199    0.0000 C   0  0
    0.8585  -23.8923    0.0000 C   0  0
    1.4137  -25.3682    0.0000 O   0  0
    0.4826  -22.0648    0.0000 N   0  0
    1.1309  -20.9378    0.0000 N   0  0
   -0.1691  -24.3786    0.0000 O   0  0
    0.6171  -25.3613    0.0000 P   0  0
   -1.3656  -24.3923    0.0000 P   0  0
    0.6723  -24.6475    0.0000 O   0  0
   -0.1173  -25.3786    0.0000 O   0  0
    0.6102  -26.1165    0.0000 O   0  0
   -1.3656  -25.9786    0.0000 O   0  0
   -1.3587  -23.6337    0.0000 O   0  0
   -2.1174  -24.3786    0.0000 O   0  0
   -1.3622  -27.5096    0.0000 P   0  0
   -0.5794  -27.4924    0.0000 O   0  0
   -1.3725  -28.3958    0.0000 O   0  0
   -2.1139  -27.4958    0.0000 O   0  0
    0.0654  -27.1199    0.0000 C   0  0
    0.7171  -27.4924    0.0000 C   0  0
    1.3654  -27.1199    0.0000 C   0  0
    0.7068  -28.1613    0.0000 C   0  0
    0.6999  -26.7199    0.0000 C   0  0
    2.0171  -27.4924    0.0000 C   0  0
    1.3654  -26.3682    0.0000 O   0  0
    2.6654  -27.1199    0.0000 N   0  0
    2.0171  -28.2441    0.0000 O   0  0
    3.3137  -27.4924    0.0000 C   0  0
    3.9654  -27.1199    0.0000 C   0  0
    4.6137  -27.4924    0.0000 C   0  0
    5.2620  -27.1199    0.0000 N   0  0
    4.6137  -28.2441    0.0000 O   0  0
    5.9137  -27.4924    0.0000 C   0  0
    6.5620  -27.1165    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 13 16  2  0
  5  6  1  0
 15 17  2  0
  6  7  1  0
 15 18  1  0
  7  8  2  0
 13 19  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 21 20  1  1
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  6
 26 32  1  0
 27 33  2  0
 29 34  1  1
 30 35  1  6
 32 36  2  0
 32 37  1  0
 34 38  1  0
 35 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  2  0
 40 44  1  0
 40 45  1  0
 40 46  2  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 56 58  1  0
 56 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 65 66  1  0
 66 19  1  0
 26 28  1  0
 29 30  1  0
 33 36  1  0
M  END
> <Source_Id>
C14117

> <Synonyms>
Naphthyl-2-methylene-succinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthyl-2-methylene-succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C(=C\c4ccc5ccccc5c4)\CC(=O)O

> <MMDid>
9873

> <Molecular_Formula>
C36H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.17821

$$$$

  SciTegic01210910582D

 67 71  0  0  0  0            999 V2000
   26.4292   -7.3042    0.0000 C   0  0
   26.4292   -8.1333    0.0000 C   0  0
   27.1495   -8.5500    0.0000 C   0  0
   27.1495   -6.8917    0.0000 C   0  0
   27.8657   -7.3042    0.0000 C   0  0
   27.8622   -8.1333    0.0000 C   0  0
   28.5790   -8.5530    0.0000 C   0  0
   29.2994   -8.1394    0.0000 C   0  0
   29.3030   -7.3103    0.0000 C   0  0
   28.5861   -6.8947    0.0000 C   0  0
   25.7107   -6.8913    0.0000 C   0  0
   24.9971   -7.3052    0.0000 C   0  0
   24.2818   -6.8942    0.0000 C   0  0
   24.9987   -8.1302    0.0000 C   0  0
   24.2851   -8.5441    0.0000 C   0  0
   23.5682   -7.3081    0.0000 O   0  0
   23.5698   -8.1331    0.0000 O   0  0
   24.2867   -9.3691    0.0000 O   0  0
   24.2750   -6.0667    0.0000 S   0  0
   20.2374   -1.3866    0.0000 N   0  0
   19.9270   -2.6901    0.0000 C   0  0  2  0  0  0
   18.9270   -1.3866    0.0000 C   0  0
   20.2408   -0.6315    0.0000 C   0  0
   19.3064   -2.2418    0.0000 O   0  0
   19.6995   -3.3970    0.0000 C   0  0  1  0  0  0
   18.9270   -0.6315    0.0000 C   0  0
   18.2684   -1.7728    0.0000 N   0  0
   19.5857   -0.2487    0.0000 N   0  0
   18.6960   -2.6797    0.0000 C   0  0  1  0  0  0
   18.9339   -3.3970    0.0000 C   0  0  1  0  0  0
   20.1408   -4.0004    0.0000 O   0  0
   18.2684   -0.2556    0.0000 C   0  0
   17.6201   -1.3866    0.0000 C   0  0
   17.9960   -2.4590    0.0000 C   0  0
   18.5512   -3.9349    0.0000 O   0  0
   17.6201   -0.6315    0.0000 N   0  0
   18.2684    0.4956    0.0000 N   0  0
   16.9684   -2.9453    0.0000 O   0  0
   17.7546   -3.9280    0.0000 P   0  0
   15.7719   -2.9590    0.0000 P   0  0
   17.8098   -3.2142    0.0000 O   0  0
   17.0202   -3.9453    0.0000 O   0  0
   17.7477   -4.6832    0.0000 O   0  0
   15.7719   -4.5453    0.0000 O   0  0
   15.7788   -2.2004    0.0000 O   0  0
   15.0201   -2.9453    0.0000 O   0  0
   15.7753   -6.0763    0.0000 P   0  0
   16.5581   -6.0591    0.0000 O   0  0
   15.7650   -6.9625    0.0000 O   0  0
   15.0236   -6.0625    0.0000 O   0  0
   17.2029   -5.6866    0.0000 C   0  0
   17.8546   -6.0591    0.0000 C   0  0
   18.5029   -5.6866    0.0000 C   0  0
   17.8443   -6.7280    0.0000 C   0  0
   17.8374   -5.2866    0.0000 C   0  0
   19.1546   -6.0591    0.0000 C   0  0
   18.5029   -4.9349    0.0000 O   0  0
   19.8029   -5.6866    0.0000 N   0  0
   19.1546   -6.8108    0.0000 O   0  0
   20.4512   -6.0591    0.0000 C   0  0
   21.1029   -5.6866    0.0000 C   0  0
   21.7512   -6.0591    0.0000 C   0  0
   22.3995   -5.6866    0.0000 N   0  0
   21.7512   -6.8108    0.0000 O   0  0
   23.0512   -6.0591    0.0000 C   0  0
   23.6995   -5.6832    0.0000 C   0  0
   25.7091   -6.0663    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 13 16  2  0
  5  6  1  0
 15 17  2  0
  6  7  1  0
 15 18  1  0
  7  8  2  0
 13 19  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 21 20  1  1
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  6
 26 32  1  0
 27 33  2  0
 29 34  1  1
 30 35  1  6
 32 36  2  0
 32 37  1  0
 34 38  1  0
 35 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  2  0
 40 44  1  0
 40 45  1  0
 40 46  2  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 56 58  1  0
 56 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 65 66  1  0
 66 19  1  0
 26 28  1  0
 29 30  1  0
 33 36  1  0
  1  2  2  0
 11 67  1  0
M  END
> <Source_Id>
C14118

> <Synonyms>
Naphthyl-2-hydroxymethyl-succinyl CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthyl-2-hydroxymethyl-succinyl CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(O)c4ccc5ccccc5c4

> <MMDid>
9874

> <Molecular_Formula>
C36H48N7O20P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1023.188775

$$$$

  SciTegic01210910582D

 67 71  0  0  0  0            999 V2000
   26.1792  -20.3042    0.0000 C   0  0
   26.1792  -21.1333    0.0000 C   0  0
   26.8995  -21.5500    0.0000 C   0  0
   26.8995  -19.8917    0.0000 C   0  0
   27.6157  -20.3042    0.0000 C   0  0
   27.6122  -21.1333    0.0000 C   0  0
   28.3290  -21.5530    0.0000 C   0  0
   29.0494  -21.1394    0.0000 C   0  0
   29.0530  -20.3103    0.0000 C   0  0
   28.3361  -19.8947    0.0000 C   0  0
   25.4607  -19.8913    0.0000 C   0  0
   24.7471  -20.3052    0.0000 C   0  0
   24.0318  -19.8942    0.0000 C   0  0
   24.7487  -21.1302    0.0000 C   0  0
   24.0351  -21.5441    0.0000 C   0  0
   23.3182  -20.3081    0.0000 O   0  0
   23.3198  -21.1331    0.0000 O   0  0
   24.0367  -22.3691    0.0000 O   0  0
   24.0250  -19.0667    0.0000 S   0  0
   19.9874  -14.3866    0.0000 N   0  0
   19.6770  -15.6901    0.0000 C   0  0  2  0  0  0
   18.6770  -14.3866    0.0000 C   0  0
   19.9908  -13.6315    0.0000 C   0  0
   19.0564  -15.2418    0.0000 O   0  0
   19.4495  -16.3970    0.0000 C   0  0  1  0  0  0
   18.6770  -13.6315    0.0000 C   0  0
   18.0184  -14.7728    0.0000 N   0  0
   19.3357  -13.2487    0.0000 N   0  0
   18.4460  -15.6797    0.0000 C   0  0  1  0  0  0
   18.6839  -16.3970    0.0000 C   0  0  1  0  0  0
   19.8908  -17.0004    0.0000 O   0  0
   18.0184  -13.2556    0.0000 C   0  0
   17.3701  -14.3866    0.0000 C   0  0
   17.7460  -15.4590    0.0000 C   0  0
   18.3012  -16.9349    0.0000 O   0  0
   17.3701  -13.6315    0.0000 N   0  0
   18.0184  -12.5044    0.0000 N   0  0
   16.7184  -15.9453    0.0000 O   0  0
   17.5046  -16.9280    0.0000 P   0  0
   15.5219  -15.9590    0.0000 P   0  0
   17.5598  -16.2142    0.0000 O   0  0
   16.7702  -16.9453    0.0000 O   0  0
   17.4977  -17.6832    0.0000 O   0  0
   15.5219  -17.5453    0.0000 O   0  0
   15.5288  -15.2004    0.0000 O   0  0
   14.7701  -15.9453    0.0000 O   0  0
   15.5253  -19.0763    0.0000 P   0  0
   16.3081  -19.0591    0.0000 O   0  0
   15.5150  -19.9625    0.0000 O   0  0
   14.7736  -19.0625    0.0000 O   0  0
   16.9529  -18.6866    0.0000 C   0  0
   17.6046  -19.0591    0.0000 C   0  0
   18.2529  -18.6866    0.0000 C   0  0
   17.5943  -19.7280    0.0000 C   0  0
   17.5874  -18.2866    0.0000 C   0  0
   18.9046  -19.0591    0.0000 C   0  0
   18.2529  -17.9349    0.0000 O   0  0
   19.5529  -18.6866    0.0000 N   0  0
   18.9046  -19.8108    0.0000 O   0  0
   20.2012  -19.0591    0.0000 C   0  0
   20.8529  -18.6866    0.0000 C   0  0
   21.5012  -19.0591    0.0000 C   0  0
   22.1495  -18.6866    0.0000 N   0  0
   21.5012  -19.8108    0.0000 O   0  0
   22.8012  -19.0591    0.0000 C   0  0
   23.4495  -18.6832    0.0000 C   0  0
   25.4591  -19.0663    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  5  4  2  0
 14 15  1  0
  4  1  1  0
 13 16  2  0
  5  6  1  0
 15 17  2  0
  6  7  1  0
 15 18  1  0
  7  8  2  0
 13 19  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 21 20  1  1
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  1  0
 25 31  1  6
 26 32  1  0
 27 33  2  0
 29 34  1  1
 30 35  1  6
 32 36  2  0
 32 37  1  0
 34 38  1  0
 35 39  1  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 39 43  2  0
 40 44  1  0
 40 45  1  0
 40 46  2  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 53 56  1  0
 53 57  1  0
 56 58  1  0
 56 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 65 66  1  0
 66 19  1  0
 26 28  1  0
 29 30  1  0
 33 36  1  0
  1  2  2  0
 11 67  2  0
M  END
> <Source_Id>
C14119

> <Synonyms>
Naphthyl-2-oxomethyl-succinyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naphthyl-2-oxomethyl-succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)c4ccc5ccccc5c4

> <MMDid>
9875

> <Molecular_Formula>
C36H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.173125

$$$$

  SciTegic01210910582D

 60 64  0  0  0  0            999 V2000
   26.4542  -31.8250    0.0000 C   0  0
   26.4542  -32.6542    0.0000 C   0  0
   27.1745  -33.0708    0.0000 C   0  0
   27.1745  -31.4125    0.0000 C   0  0
   27.8907  -31.8250    0.0000 C   0  0
   27.8872  -32.6542    0.0000 C   0  0
   28.6040  -33.0739    0.0000 C   0  0
   29.3244  -32.6603    0.0000 C   0  0
   29.3280  -31.8311    0.0000 C   0  0
   28.6111  -31.4156    0.0000 C   0  0
   25.7401  -31.4150    0.0000 C   0  0
   20.9415  -27.1533    0.0000 N   0  0
   20.6311  -28.4568    0.0000 C   0  0  2  0  0  0
   19.6311  -27.1533    0.0000 C   0  0
   20.9449  -26.3982    0.0000 C   0  0
   20.0105  -28.0085    0.0000 O   0  0
   20.4036  -29.1637    0.0000 C   0  0  1  0  0  0
   19.6311  -26.3982    0.0000 C   0  0
   18.9725  -27.5395    0.0000 N   0  0
   20.2898  -26.0154    0.0000 N   0  0
   19.4001  -28.4464    0.0000 C   0  0  1  0  0  0
   19.6380  -29.1637    0.0000 C   0  0  1  0  0  0
   20.8449  -29.7671    0.0000 O   0  0
   18.9725  -26.0223    0.0000 C   0  0
   18.3242  -27.1533    0.0000 C   0  0
   18.7001  -28.2257    0.0000 C   0  0
   19.2553  -29.7016    0.0000 O   0  0
   18.3242  -26.3982    0.0000 N   0  0
   18.9725  -25.2711    0.0000 N   0  0
   17.6725  -28.7120    0.0000 O   0  0
   18.4587  -29.6947    0.0000 P   0  0
   16.4760  -28.7257    0.0000 P   0  0
   18.5139  -28.9809    0.0000 O   0  0
   17.7243  -29.7120    0.0000 O   0  0
   18.4518  -30.4499    0.0000 O   0  0
   16.4760  -30.3120    0.0000 O   0  0
   16.4829  -27.9671    0.0000 O   0  0
   15.7242  -28.7120    0.0000 O   0  0
   16.4794  -31.8430    0.0000 P   0  0
   17.2622  -31.8258    0.0000 O   0  0
   16.4691  -32.7292    0.0000 O   0  0
   15.7277  -31.8292    0.0000 O   0  0
   17.9070  -31.4533    0.0000 C   0  0
   18.5587  -31.8258    0.0000 C   0  0
   19.2070  -31.4533    0.0000 C   0  0
   18.5484  -32.4947    0.0000 C   0  0
   18.5415  -31.0533    0.0000 C   0  0
   19.8587  -31.8258    0.0000 C   0  0
   19.2070  -30.7016    0.0000 O   0  0
   20.5070  -31.4533    0.0000 N   0  0
   19.8587  -32.5775    0.0000 O   0  0
   21.1553  -31.8258    0.0000 C   0  0
   21.8070  -31.4533    0.0000 C   0  0
   22.4553  -31.8258    0.0000 C   0  0
   23.1036  -31.4533    0.0000 N   0  0
   22.4553  -32.5775    0.0000 O   0  0
   23.7553  -31.8258    0.0000 C   0  0
   24.4036  -31.4499    0.0000 C   0  0
   24.9810  -31.8341    0.0000 S   0  0
   25.7383  -30.5913    0.0000 O   0  0
 10  5  1  0
  1 11  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 12  1  1
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  1  6
 18 24  1  0
 19 25  2  0
 21 26  1  1
 22 27  1  6
 24 28  2  0
 24 29  1  0
 26 30  1  0
 27 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  0
 32 37  1  0
 32 38  2  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  1  0
 45 49  1  0
 48 50  1  0
 48 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 18 20  1  0
 21 22  1  0
 25 28  1  0
  9 10  2  0
 11 60  2  0
 59 11  1  0
M  END
> <Source_Id>
C14120

> <Synonyms>
2-Naphthoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Naphthoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4

> <MMDid>
9876

> <Molecular_Formula>
C32H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.15708

$$$$

  SciTegic01210910582D

 37 41  0  0  0  0            999 V2000
    7.8867   -9.4267    0.0000 C   0  0
    7.8867  -10.8267    0.0000 C   0  0
    9.0991  -11.5267    0.0000 C   0  0
   10.3115  -10.8267    0.0000 C   0  0
   10.3115   -9.4267    0.0000 C   0  0
    9.0991   -8.7267    0.0000 C   0  0
   11.5240  -11.5267    0.0000 N   0  0
   12.7364  -10.8267    0.0000 C   0  0
   12.7364   -9.4267    0.0000 C   0  0
   11.5240   -8.7267    0.0000 C   0  0
   13.9524   -8.7267    0.0000 C   0  0  2  0  0  0
   15.1649   -9.4267    0.0000 C   0  0  1  0  0  0
   16.3773   -8.7267    0.0000 C   0  0
   17.5897   -9.4267    0.0000 C   0  0
   18.8022   -8.7267    0.0000 N   0  0
   13.9533   -7.3267    0.0000 C   0  0
   15.1662   -6.6274    0.0000 C   0  0
   15.1671   -5.2274    0.0000 C   0  0
   13.9551   -4.5267    0.0000 C   0  0
   12.7422   -5.2259    0.0000 C   0  0
   12.7413   -6.6259    0.0000 C   0  0
   15.5608  -10.7709    0.0000 C   0  0
   14.5953  -11.7848    0.0000 C   0  0
   14.9907  -13.1278    0.0000 C   0  0
   16.3515  -13.4569    0.0000 C   0  0
   17.3169  -12.4430    0.0000 C   0  0
   16.9215  -11.1000    0.0000 C   0  0
   18.6776  -12.7721    0.0000 C   0  0
   19.6430  -11.7582    0.0000 C   0  0
   19.2477  -10.4152    0.0000 C   0  0
   17.8869  -10.0861    0.0000 C   0  0
   15.5400   -8.0733    0.0000 O   0  0
   20.0180   -9.4286    0.0000 C   0  0
   18.8022   -7.3267    0.0000 C   0  0
   13.9515  -11.5282    0.0000 O   0  0
   13.9533  -12.9267    0.0000 C   0  0
    6.6742   -8.7267    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 11 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 27 31  1  0
 12 32  1  6
 15 33  1  0
 15 34  1  0
  8 35  1  0
 35 36  1  0
  1 37  1  0
M  END
> <Source_Id>
C14122

> <Synonyms>
R207910
 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1- yl-1-phenyl-butan-2-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R207910

> <Canonical_Smiles>
COc1nc2ccc(Br)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45

> <MMDid>
9877

> <Molecular_Formula>
C32H31BrN2O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.1568906

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   20.0667  -14.5133    0.0000 C   0  0
   21.4667  -14.5133    0.0000 N   0  0
   19.2438  -13.3807    0.0000 S   0  0
   17.9123  -13.8133    0.0000 C   0  0
   17.9123  -15.2133    0.0000 C   0  0
   19.2438  -15.6460    0.0000 N   0  0
   22.1667  -13.3009    0.0000 C   0  0
   23.5667  -13.3009    0.0000 C   0  0
   21.4663  -12.0878    0.0000 O   0  0
   24.2663  -14.5127    0.0000 C   0  0
   23.5661  -15.7254    0.0000 C   0  0
   24.2661  -16.9379    0.0000 C   0  0
   25.6661  -16.9379    0.0000 C   0  0
   26.3663  -15.7251    0.0000 C   0  0
   25.6663  -14.5127    0.0000 C   0  0
   26.3672  -18.1522    0.0000 C   0  0
   27.7667  -18.1522    0.0000 N   0  0
   28.4672  -19.3655    0.0000 C   0  0
   29.8667  -19.3655    0.0000 C   0  0
   27.7665  -20.5790    0.0000 C   0  0
   26.3667  -20.5790    0.0000 O   0  0
   30.5661  -18.1539    0.0000 O   0  0
   16.7847  -12.9941    0.0000 S   0  0
   15.5262  -13.5542    0.0000 C   0  0
   14.3930  -12.7306    0.0000 C   0  0
   14.3931  -11.3401    0.0000 O   0  0
   13.0707  -10.9104    0.0000 C   0  0
   12.2533  -12.0353    0.0000 C   0  0
   13.0705  -13.1602    0.0000 N   0  0
   12.6405   -9.5864    0.0000 C   0  0
   12.2267   -8.2133    0.0000 C   0  0
   11.3158  -10.0011    0.0000 C   0  0
   13.9877   -9.1648    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source_Id>
C14123

> <Synonyms>
BMS-268770

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BMS-268770

> <Canonical_Smiles>
CC(C)(C)c1oc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)nc1

> <MMDid>
9878

> <Molecular_Formula>
C23H30N4O4S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.170848

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   20.1133  -14.2800    0.0000 C   0  0
   21.5133  -14.2800    0.0000 N   0  0
   19.3200  -13.1600    0.0000 S   0  0
   17.9667  -13.5800    0.0000 C   0  0
   17.9667  -14.9800    0.0000 C   0  0
   19.3200  -15.4467    0.0000 N   0  0
   22.2133  -15.4924    0.0000 C   0  0
   23.6133  -15.4924    0.0000 C   0  0
   24.3133  -14.2800    0.0000 C   0  0
   23.6133  -13.0676    0.0000 C   0  0
   22.2133  -13.0676    0.0000 C   0  0
   25.7133  -14.2800    0.0000 C   0  0
   26.4133  -15.4924    0.0000 C   0  0
   27.8133  -15.4924    0.0000 C   0  0
   28.5133  -14.2800    0.0000 N   0  0
   27.8133  -13.0676    0.0000 C   0  0
   26.4133  -13.0676    0.0000 C   0  0
   16.7542  -12.8800    0.0000 C   0  0
   15.5418  -13.5800    0.0000 N   0  0
   14.3294  -12.8800    0.0000 C   0  0
   13.1169  -13.5800    0.0000 C   0  0  1  0  0  0
   11.9045  -12.8800    0.0000 C   0  0
   10.6921  -13.5800    0.0000 O   0  0
   16.7542  -11.4800    0.0000 O   0  0
   11.9045  -11.4800    0.0000 O   0  0
   13.1169  -14.9800    0.0000 N   0  0
   11.9018  -15.6816    0.0000 S   0  0
   11.9018  -17.0800    0.0000 C   0  0
   10.6880  -17.7808    0.0000 C   0  0
   10.6880  -19.1808    0.0000 C   0  0
   11.9005  -19.8808    0.0000 C   0  0
   13.1142  -19.1800    0.0000 C   0  0
   13.1142  -17.7800    0.0000 C   0  0
   16.7542  -15.6800    0.0000 C   0  0
   15.5418  -14.9800    0.0000 C   0  0
   16.7542  -17.0800    0.0000 C   0  0
   11.5267  -14.3267    0.0000 O   0  0
   10.5467  -16.0533    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  2  0
 22 25  2  0
 21 26  1  6
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 28 33  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 27 37  2  0
 27 38  2  0
M  END
> <Source_Id>
C14125

> <Synonyms>
UR-12947

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UR-12947

> <Canonical_Smiles>
CC(C)c1nc(sc1C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)N3CCC(CC3)C4CCNCC4

> <MMDid>
9879

> <Molecular_Formula>
C26H37N5O5S2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.223612

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   17.8267  -12.8800    0.0000 C   0  0
   19.2267  -12.8800    0.0000 N   0  0
   16.9867  -11.7600    0.0000 S   0  0
   15.6800  -12.1800    0.0000 C   0  0
   15.6800  -13.5800    0.0000 C   0  0
   16.9867  -14.0000    0.0000 N   0  0
   19.9267  -11.6667    0.0000 S   0  0
   21.3267  -11.6667    0.0000 C   0  0
   22.0267  -12.8800    0.0000 C   0  0
   23.4267  -12.8800    0.0000 C   0  0
   24.1267  -11.6667    0.0000 C   0  0
   23.4267  -10.4533    0.0000 C   0  0
   22.0267  -10.4533    0.0000 C   0  0
   20.3000  -10.3133    0.0000 O   0  0
   18.5733  -11.2933    0.0000 O   0  0
   24.1267   -9.2400    0.0000 O   0  0
   23.4267   -8.0267    0.0000 C   0  0
   25.5267  -11.6667    0.0000 O   0  0
   26.2267  -12.8800    0.0000 C   0  0
   12.0400  -14.2800    0.0000 C   0  0
   12.0400  -15.6800    0.0000 C   0  0
   13.2533  -16.3800    0.0000 C   0  0
   14.4667  -15.6800    0.0000 C   0  0
   14.4667  -14.2800    0.0000 C   0  0
   13.2533  -13.5800    0.0000 C   0  0
   10.8267  -13.5800    0.0000 N   0  3
    9.6133  -14.2800    0.0000 O   0  5
   10.8267  -12.1800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  2  0
  7 15  2  0
 12 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 24  5  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
M  CHG  2  26   1  27  -1
M  END
> <Source_Id>
C14126

> <Synonyms>
Ro 61-8048

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ro 61-8048

> <Canonical_Smiles>
COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

> <MMDid>
9880

> <Molecular_Formula>
C17H15N3O6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.040229

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
   20.9067  -14.8400    0.0000 C   0  0
   22.3067  -14.8400    0.0000 N   0  0
   20.0667  -13.7200    0.0000 S   0  0
   18.7600  -14.1400    0.0000 C   0  0
   18.7600  -15.5400    0.0000 C   0  0
   20.0667  -15.9600    0.0000 N   0  0
   23.0067  -13.6267    0.0000 C   0  0
   24.4067  -13.6267    0.0000 C   0  0
   25.1067  -14.8400    0.0000 C   0  0
   26.5067  -14.8400    0.0000 C   0  0
   27.2067  -13.6267    0.0000 C   0  0
   26.5067  -12.4133    0.0000 C   0  0
   25.1067  -12.4133    0.0000 C   0  0
   17.5476  -16.2400    0.0000 C   0  0
   16.3351  -15.5400    0.0000 N   0  0
   15.1227  -16.2400    0.0000 C   0  0
   13.9103  -15.5400    0.0000 C   0  0
   12.6978  -16.2400    0.0000 N   0  0
   11.4854  -15.5400    0.0000 C   0  0
   10.2730  -16.2400    0.0000 C   0  0
   17.5476  -17.6400    0.0000 O   0  0
   12.6978  -17.6400    0.0000 C   0  0
   11.4820  -18.3419    0.0000 C   0  0
   13.9069  -18.3381    0.0000 C   0  0
   11.4854  -14.1400    0.0000 C   0  0
   22.3065  -12.4143    0.0000 O   0  0
   24.4065  -11.2010    0.0000 O   0  0
   28.6067  -13.6267    0.0000 O   0  0
   27.2069  -16.0523    0.0000 O   0  0
   26.5066  -17.2657    0.0000 C   0  0
   29.3067  -12.4142    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
  7 26  2  0
 13 27  1  0
 11 28  1  0
 10 29  1  0
 29 30  1  0
 28 31  1  0
M  END
> <Source_Id>
C14127

> <Synonyms>
Acotiamide
 MZ-338

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acotiamide

> <Canonical_Smiles>
COc1cc(O)c(cc1OC)C(=O)Nc2nc(cs2)C(=O)NCCN(C(C)C)C(C)C

> <MMDid>
9881

> <Molecular_Formula>
C21H30N4O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193692

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   17.9667  -12.0400    0.0000 C   0  0
   19.3667  -12.0400    0.0000 N   0  0
   17.1438  -10.9074    0.0000 S   0  0
   15.8123  -11.3400    0.0000 C   0  0
   15.8123  -12.7400    0.0000 C   0  0
   17.1438  -13.1726    0.0000 N   0  0
   14.6847  -13.5592    0.0000 C   0  0
   14.6847  -10.5208    0.0000 C   0  0
   14.8332   -9.1064    0.0000 C   0  0
   13.7005   -8.2836    0.0000 C   0  0
   12.4216   -8.8532    0.0000 N   0  0
   12.2731  -10.2676    0.0000 C   0  0
   13.4058  -11.0904    0.0000 C   0  0
   13.4262  -12.9991    0.0000 C   0  0
   12.2937  -13.8222    0.0000 C   0  0
   12.4403  -15.2145    0.0000 C   0  0
   13.6988  -15.7746    0.0000 C   0  0
   14.8313  -14.9516    0.0000 C   0  0
   10.9943  -13.2440    0.0000 Cl  0  0
   11.3214  -16.0279    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 18  1  0
 15 19  1  0
 16 20  1  0
M  END
> <Source_Id>
C14128

> <Synonyms>
CGH 2466

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CGH 2466

> <Canonical_Smiles>
Nc1nc(c2ccc(Cl)c(Cl)c2)c(s1)c3ccncc3

> <MMDid>
9882

> <Molecular_Formula>
C14H9Cl2N3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.98942342

$$$$

  SciTegic01210910582D

 33 36  0  0  0  0            999 V2000
    0.8875   -3.3375    0.0000 C   0  0
    1.7125   -3.3375    0.0000 N   0  0
    0.4016   -2.6637    0.0000 S   0  0
   -0.3831   -2.9186    0.0000 C   0  0
   -0.3830   -3.7436    0.0000 C   0  0
    0.4016   -3.9986    0.0000 N   0  0
   -1.0506   -2.4338    0.0000 C   0  0
   -1.0504   -4.2286    0.0000 C   0  0
   -1.7988   -3.8908    0.0000 C   0  0
   -2.4663   -4.3758    0.0000 C   0  0
   -2.3800   -5.1963    0.0000 C   0  0
   -1.6263   -5.5318    0.0000 C   0  0
   -0.9589   -5.0469    0.0000 C   0  0
   -0.2041   -5.3799    0.0000 Cl  0  0
   -3.0474   -5.6812    0.0000 O   0  0
   -3.8011   -5.3457    0.0000 C   0  0
   -3.2199   -4.0403    0.0000 C   0  0
    2.1250   -4.0520    0.0000 C   0  0  2  0  0  0
    2.1250   -2.6230    0.0000 C   0  0
    1.7125   -1.9086    0.0000 C   0  0
    1.2917   -1.1917    0.0000 C   0  0
    2.9500   -4.0500    0.0000 C   0  0
    1.7134   -4.7669    0.0000 C   0  0
    2.1267   -5.4809    0.0000 C   0  0
    2.1275   -6.3037    0.0000 C   0  0
    2.8428   -5.8878    0.0000 C   0  0
    3.3642   -4.7635    0.0000 C   0  0
    4.1892   -4.7615    0.0000 C   0  0
    4.6000   -4.0461    0.0000 C   0  0
    4.1858   -3.3326    0.0000 C   0  0
    3.3608   -3.3345    0.0000 C   0  0
    4.5966   -2.6171    0.0000 F   0  0
    5.4250   -4.0441    0.0000 C   0  0
 15 16  1  0
  5  8  1  0
 10 17  1  0
  1  3  1  0
  2 18  1  0
  3  4  1  0
  2 19  1  0
  4  5  2  0
 19 20  1  0
  5  6  1  0
 20 21  3  0
  6  1  2  0
 18 22  1  0
  8  9  2  0
 18 23  1  6
  9 10  1  0
 23 24  1  0
 10 11  2  0
 11 12  1  0
 24 25  1  0
 24 26  1  0
 26 25  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  4  7  1  0
 22 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 22  1  0
 11 15  1  0
 30 32  1  0
  1  2  1  0
 29 33  1  0
M  END
> <Source_Id>
C14129

> <Synonyms>
SSR 125543

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SSR 125543

> <Canonical_Smiles>
COc1cc(Cl)c(cc1C)c2nc(sc2C)N(CC#C)[C@@H](CC3CC3)c4ccc(C)c(F)c4

> <MMDid>
9883

> <Molecular_Formula>
C27H28ClFN2OS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.15948991

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   23.8491  -18.2934    0.0000 C   0  0
   22.6367  -18.9934    0.0000 C   0  0
   23.8491  -16.8934    0.0000 C   0  0
   21.4243  -18.2934    0.0000 C   0  0
   22.6367  -16.1934    0.0000 C   0  0
   21.4243  -16.8934    0.0000 C   0  0
   22.6367  -13.3934    0.0000 C   0  0
   24.0367  -14.7934    0.0000 C   0  0
   21.2367  -14.7934    0.0000 C   0  0
   22.6367  -14.7934    0.0000 C   0  0
   20.2118  -16.1934    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5 10  1  0
  6 11  1  0
  7 10  1  0
  8 10  1  0
  9 10  1  0
M  END
> <Source_Id>
C14130

> <Synonyms>
2-tert-Butylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-tert-Butylphenol

> <Canonical_Smiles>
CC(C)(C)c1ccccc1O

> <MMDid>
9884

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   17.8958  -14.3953    0.0000 C   0  0
   17.8958  -15.7952    0.0000 C   0  0
   19.1080  -16.4951    0.0000 C   0  0
   20.3203  -15.7952    0.0000 C   0  0
   20.3203  -14.3953    0.0000 C   0  0
   19.1080  -13.6954    0.0000 C   0  0
   21.5327  -16.4951    0.0000 C   0  0
   22.7449  -15.7952    0.0000 C   0  0  2  0  0  0
   22.7449  -14.3953    0.0000 C   0  0
   21.5327  -13.6954    0.0000 O   0  0
   23.9599  -16.4966    0.0000 C   0  0
   16.6834  -13.6954    0.0000 O   0  0
   23.9599  -17.8949    0.0000 C   0  0
   25.1722  -18.5948    0.0000 C   0  0
   26.3845  -17.8949    0.0000 C   0  0
   26.3845  -16.4966    0.0000 C   0  0
   25.1722  -15.7967    0.0000 C   0  0
   27.5995  -18.5963    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  6
  1 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C14131
HMDB02209

> <Synonyms>
Equol
Equol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Equol

> <Canonical_Smiles>
Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2

> <MMDid>
9885

> <Molecular_Formula>
C15H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.094295

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   17.8720  -14.7775    0.0000 C   0  0
   19.1090  -16.8710    0.0000 C   0  0
   16.7335  -15.4918    0.0000 C   0  0
   17.9005  -17.5853    0.0000 C   0  0
   19.0947  -15.4670    0.0000 C   0  0
   16.7475  -16.8956    0.0000 C   0  0
   28.8210  -15.3683    0.0000 C   0  0
   20.3034  -14.7527    0.0000 C   0  0
   27.5980  -14.6787    0.0000 C   0  0
   21.5263  -15.4425    0.0000 C   0  0
   26.3894  -15.3930    0.0000 C   0  0
   22.7350  -14.7282    0.0000 C   0  0
   25.1665  -14.7035    0.0000 C   0  0
   23.9578  -15.4177    0.0000 C   0  0
   15.4688  -17.6098    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  8  1  0
  6 15  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
M  END
> <Source_Id>
C14132

> <Synonyms>
4-Octylphenol
 4-n-Octylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Octylphenol

> <Canonical_Smiles>
CCCCCCCCc1ccc(O)cc1

> <MMDid>
9886

> <Molecular_Formula>
C14H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.167065

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   11.9700  -12.1100    0.0000 C   0  0
   11.9700  -13.5100    0.0000 C   0  0
   13.1824  -14.2100    0.0000 C   0  0
   14.3949  -13.5100    0.0000 C   0  0
   14.3949  -12.1100    0.0000 C   0  0
   13.1824  -11.4100    0.0000 C   0  0
   15.6260  -11.3990    0.0000 C   0  0
   16.8312  -12.0947    0.0000 C   0  0
   15.6257  -10.0101    0.0000 C   0  0
   14.4014   -9.3034    0.0000 Cl  0  0
   16.8262   -9.3166    0.0000 Cl  0  0
   16.8316  -13.5096    0.0000 C   0  0
   18.0442  -14.2093    0.0000 C   0  0
   19.2565  -13.5089    0.0000 C   0  0
   19.2560  -12.0939    0.0000 C   0  0
   18.0434  -11.3943    0.0000 C   0  0
   10.7576  -14.2100    0.0000 Cl  0  0
   15.5958  -14.2240    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
  2 17  1  0
 12 18  1  0
M  END
> <Source_Id>
C14133

> <Synonyms>
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene
 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethylene
 2,4'-DDE
 o,p'-DDE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene

> <Canonical_Smiles>
ClC(=C(c1ccc(Cl)cc1)c2ccccc2Cl)Cl

> <MMDid>
9887

> <Molecular_Formula>
C14H8Cl4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.93801084

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   11.5500   -8.4000    0.0000 C   0  0
   11.5500   -9.8000    0.0000 C   0  0
   12.7624  -10.5000    0.0000 C   0  0
   13.9749   -9.8000    0.0000 C   0  0
   13.9749   -8.4000    0.0000 C   0  0
   12.7624   -7.7000    0.0000 C   0  0
   15.2060   -7.6890    0.0000 C   0  0
   16.4112   -8.3847    0.0000 C   0  0
   16.4116   -9.7996    0.0000 C   0  0
   17.6242  -10.4993    0.0000 C   0  0
   18.8365   -9.7989    0.0000 C   0  0
   18.8360   -8.3839    0.0000 C   0  0
   17.6234   -7.6843    0.0000 C   0  0
   15.2057   -6.3001    0.0000 C   0  0
   16.4062   -5.6066    0.0000 C   0  0
   17.5962   -6.2935    0.0000 C   0  0
   18.8085   -5.5933    0.0000 C   0  0
   18.8084   -4.1933    0.0000 C   0  0
   17.6184   -3.5065    0.0000 C   0  0
   16.4061   -4.2066    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
M  END
> <Source_Id>
C14134

> <Synonyms>
Triphenylethylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triphenylethylene

> <Canonical_Smiles>
C(=C(c1ccccc1)c2ccccc2)c3ccccc3

> <MMDid>
9888

> <Molecular_Formula>
C20H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.1252

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   16.0986  -16.2069    0.0000 C   0  0
   17.3219  -18.3004    0.0000 C   0  0
   28.2216  -16.1434    0.0000 C   0  0
   27.0203  -18.2496    0.0000 C   0  0
   19.7245  -14.0881    0.0000 C   0  0
   20.9478  -16.1816    0.0000 C   0  0
   23.3724  -16.1689    0.0000 C   0  0
   24.5737  -14.0628    0.0000 C   0  0
   18.5159  -14.7944    0.0000 C   0  0
   19.7392  -16.8878    0.0000 C   0  0
   24.5883  -16.8624    0.0000 C   0  0
   25.7896  -14.7563    0.0000 C   0  0
   22.1490  -14.0754    0.0000 C   0  0
   20.9404  -14.7816    0.0000 C   0  0
   23.3650  -14.7690    0.0000 C   0  0
   18.5232  -16.1942    0.0000 C   0  0
   25.7270  -16.1561    0.0000 C   0  0
   17.3145  -16.9004    0.0000 N   0  0
   27.0129  -16.8496    0.0000 N   0  0
  1 18  1  0
  2 18  1  0
  3 19  1  0
  4 19  1  0
  5  9  2  0
  5 14  1  0
  6 10  1  0
  6 14  2  0
  7 11  2  0
  7 15  1  0
  8 12  1  0
  8 15  2  0
  9 16  1  0
 10 16  2  0
 11 17  1  0
 12 17  2  0
 13 14  1  0
 13 15  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C14135

> <Synonyms>
4,4'-Methylenebis(N,N-dimethylaniline)
 Michler's base

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Methylenebis(N,N-dimethylaniline)

> <Canonical_Smiles>
CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1

> <MMDid>
9889

> <Molecular_Formula>
C17H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.178298

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   15.0303  -13.7596    0.0000 C   0  0
   13.8185  -13.0571    0.0000 C   0  0
   15.0303  -15.1585    0.0000 C   0  0
   16.2477  -13.0571    0.0000 C   0  0
   12.6068  -13.7536    0.0000 C   0  0
   13.8185  -11.6522    0.0000 C   0  0
   16.2477  -15.8550    0.0000 C   0  0
   17.4537  -13.7596    0.0000 C   0  0
   12.6068  -15.1528    0.0000 C   0  0
   11.3951  -13.0571    0.0000 C   0  0
   15.0360  -10.9555    0.0000 Cl  0  0
   12.6068  -10.9555    0.0000 Cl  0  0
   15.1708  -12.0209    0.0000 Cl  0  0
   17.4537  -15.1585    0.0000 C   0  0
   11.3951  -15.8550    0.0000 C   0  0
   10.1834  -13.7536    0.0000 C   0  0
   18.6712  -15.8550    0.0000 O   0  0
   10.1834  -15.1528    0.0000 C   0  0
    8.9716  -15.8550    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 10 16  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
  8 14  2  0
 16 18  2  0
M  END
> <Source_Id>
C14136

> <Synonyms>
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane
 HPTE
 p,p'-Hydroxy-DDT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane

> <Canonical_Smiles>
Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl

> <MMDid>
9890

> <Molecular_Formula>
C14H11Cl3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.98246313

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   26.9611  -13.7256    0.0000 C   0  0
   26.9611  -15.0562    0.0000 C   0  0
   25.7006  -13.0254    0.0000 C   0  0
   25.7706  -15.8265    0.0000 C   0  0
   24.5101  -13.7256    0.0000 C   0  0
   18.4876  -15.9666    0.0000 C   0  0
   19.7481  -15.1963    0.0000 C   0  0
   19.8182  -18.0674    0.0000 C   0  0
   23.3896  -17.2271    0.0000 C   0  0
   24.5101  -15.1963    0.0000 C   0  0
   18.4876  -17.3672    0.0000 C   0  0
   21.0087  -15.8965    0.0000 C   0  0
   21.0087  -17.2971    0.0000 C   0  0
   22.1992  -17.9974    0.0000 C   0  0
   23.3896  -15.8965    0.0000 C   0  0
   17.3672  -18.1375    0.0000 O   0  0
   22.2692  -19.3280    0.0000 O   0  0
   22.1291  -15.1963    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 11  1  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 14 17  2  0
 15 18  1  0
M  END
> <Source_Id>
C14137
CPD-8138

> <Synonyms>
6-Hydroxyflavone
 6-Hydroxy-2-phenyl-4-benzopyrone
6-hydroxyflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyflavone

> <Canonical_Smiles>
Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3

> <MMDid>
9891

> <Molecular_Formula>
C15H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062995

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.4170  -18.0820    0.0000 C   0  0
   19.4170  -19.4850    0.0000 C   0  0
   20.6319  -20.1865    0.0000 C   0  0
   21.8470  -19.4850    0.0000 C   0  0
   21.8470  -18.0820    0.0000 C   0  0
   20.6319  -17.3806    0.0000 C   0  0
   20.6319  -15.9778    0.0000 O   0  0
   23.0807  -17.3695    0.0000 C   0  0
   24.2885  -18.0667    0.0000 C   0  0
   23.0804  -15.9777    0.0000 C   0  0
   25.4733  -17.3825    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source_Id>
C14138

> <Synonyms>
2-sec-Butylphenol
 2-(1-Methylpropyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-sec-Butylphenol

> <Canonical_Smiles>
CCC(C)c1ccccc1O

> <MMDid>
9892

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.4700  -18.0600    0.0000 C   0  0
   22.4700  -19.4600    0.0000 C   0  0
   21.2100  -20.1600    0.0000 C   0  0
   20.0200  -19.4600    0.0000 C   0  0
   20.0200  -18.0600    0.0000 C   0  0
   21.2100  -17.3600    0.0000 C   0  0
   23.6600  -17.3600    0.0000 C   0  0
   24.8500  -18.0600    0.0000 C   0  0
   23.6600  -15.9600    0.0000 C   0  0
   26.0400  -17.3600    0.0000 C   0  0
   18.7600  -20.2300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  4 11  1  0
M  END
> <Source_Id>
C14139

> <Synonyms>
4-sec-Butylphenol
 4-(1-Methylpropyl)phenol
 1-Hydroxy-4-sec-butylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-sec-Butylphenol

> <Canonical_Smiles>
CCC(C)c1ccc(O)cc1

> <MMDid>
9893

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   21.8400  -18.0600    0.0000 C   0  0
   21.8400  -19.4600    0.0000 C   0  0
   20.6500  -20.1600    0.0000 C   0  0
   19.3900  -19.4600    0.0000 C   0  0
   19.3900  -18.0600    0.0000 C   0  0
   20.6500  -17.3600    0.0000 C   0  0
   23.0300  -17.3600    0.0000 C   0  0
   24.2200  -18.0600    0.0000 C   0  0
   23.0300  -15.9600    0.0000 C   0  0
   25.4100  -17.3600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C14142

> <Synonyms>
sec-Butylbenzene
 (1-Methylpropyl)benzene
 2-Phenylbutane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sec-Butylbenzene

> <Canonical_Smiles>
CCC(C)c1ccccc1

> <MMDid>
9894

> <Molecular_Formula>
C10H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.10955

$$$$

  SciTegic01210910582D

 57 59  0  0  0  0            999 V2000
   19.4980  -13.6220    0.0000 N   0  0
   18.9981  -15.8715    0.0000 C   0  0  2  0  0  0
   17.2485  -13.6220    0.0000 C   0  0
   19.4980  -12.3722    0.0000 C   0  0
   17.9984  -15.1216    0.0000 O   0  0
   18.6232  -17.1212    0.0000 C   0  0  1  0  0  0
   17.2485  -12.3722    0.0000 C   0  0
   16.1238  -14.3718    0.0000 N   0  0
   18.3733  -11.7474    0.0000 N   0  0
   16.8736  -15.8715    0.0000 C   0  0  1  0  0  0
   17.2485  -17.1212    0.0000 C   0  0  1  0  0  0
   19.3731  -18.1209    0.0000 O   0  0
   16.1238  -11.7474    0.0000 C   0  0
   15.1240  -13.6220    0.0000 C   0  0
   15.7489  -15.4965    0.0000 C   0  0
   16.6237  -17.9960    0.0000 O   0  0
   15.1240  -12.3722    0.0000 N   0  0
   16.1238  -10.4977    0.0000 N   0  0
   13.9993  -16.3713    0.0000 O   0  0
   15.2490  -17.9960    0.0000 P   0  0
   11.8747  -16.3713    0.0000 P   0  0
   15.2806  -16.7463    0.0000 O   0  0
   13.9993  -17.9960    0.0000 O   0  0
   15.2490  -19.2457    0.0000 O   0  0
   11.8747  -18.9958    0.0000 O   0  0
   11.8597  -15.1216    0.0000 O   0  0
   10.6250  -16.3713    0.0000 O   0  0
   11.8597  -21.6202    0.0000 P   0  0
   13.2494  -21.6202    0.0000 O   0  0
   11.8747  -23.1198    0.0000 O   0  0
   10.6250  -21.6202    0.0000 O   0  0
   14.3742  -20.9953    0.0000 C   0  0
   15.4989  -21.6202    0.0000 C   0  0
   16.6237  -20.9953    0.0000 C   0  0
   15.4989  -22.7449    0.0000 C   0  0
   14.9389  -20.2921    0.0000 C   0  0
   17.6234  -21.6202    0.0000 C   0  0
   16.6237  -19.7456    0.0000 O   0  0
   18.7482  -20.9953    0.0000 N   0  0
   17.6234  -22.8699    0.0000 O   0  0
   19.8729  -21.6202    0.0000 C   0  0
   20.9977  -20.9953    0.0000 C   0  0
   22.1224  -21.6202    0.0000 C   0  0
   23.2472  -20.9953    0.0000 N   0  0
   22.1224  -22.8699    0.0000 O   0  0
   24.2470  -21.6202    0.0000 C   0  0
   25.3717  -20.9953    0.0000 C   0  0
   26.4965  -21.6202    0.0000 S   0  0
   27.7462  -20.8703    0.0000 C   0  0
   28.8709  -21.6202    0.0000 C   0  0
   30.1206  -20.8703    0.0000 C   0  0
   31.3704  -21.6202    0.0000 C   0  0
   32.6201  -20.8703    0.0000 C   0  0
   33.7448  -21.6202    0.0000 C   0  0
   34.9946  -20.8703    0.0000 O   0  0
   27.7462  -19.4956    0.0000 O   0  0
   33.7448  -22.9949    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 49 56  2  0
 54 57  2  0
M  END
> <Source_Id>
C14143

> <Synonyms>
Adipyl-CoA
 5-Carboxypentanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Adipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O

> <MMDid>
9895

> <Molecular_Formula>
C27H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.16256

$$$$

  SciTegic01210910582D

 57 59  0  0  0  0            999 V2000
   19.5533  -13.6267    0.0000 N   0  0
   19.0400  -15.8667    0.0000 C   0  0  2  0  0  0
   17.2667  -13.6267    0.0000 C   0  0
   19.5533  -12.3667    0.0000 C   0  0
   18.0133  -15.1200    0.0000 O   0  0
   18.6667  -17.1267    0.0000 C   0  0  1  0  0  0
   17.2667  -12.3667    0.0000 C   0  0
   16.1467  -14.3733    0.0000 N   0  0
   18.3867  -11.7600    0.0000 N   0  0
   16.8933  -15.8667    0.0000 C   0  0  1  0  0  0
   17.2667  -17.1267    0.0000 C   0  0  1  0  0  0
   19.4133  -18.1067    0.0000 O   0  0
   16.1467  -11.7600    0.0000 C   0  0
   15.1667  -13.6267    0.0000 C   0  0
   15.7733  -15.4933    0.0000 C   0  0
   16.6600  -17.9667    0.0000 O   0  0
   15.1667  -12.3667    0.0000 N   0  0
   16.1467  -10.5000    0.0000 N   0  0
   14.0467  -16.3800    0.0000 O   0  0
   15.3067  -17.9667    0.0000 P   0  0
   11.9000  -16.3800    0.0000 P   0  0
   15.3067  -16.7533    0.0000 O   0  0
   14.0467  -17.9667    0.0000 O   0  0
   15.3067  -19.2267    0.0000 O   0  0
   11.9000  -18.9933    0.0000 O   0  0
   11.9000  -15.1200    0.0000 O   0  0
   10.6867  -16.3800    0.0000 O   0  0
   11.9000  -21.6067    0.0000 P   0  0
   13.3000  -21.6067    0.0000 O   0  0
   11.9000  -23.1000    0.0000 O   0  0
   10.6867  -21.6067    0.0000 O   0  0
   14.4200  -21.0000    0.0000 C   0  0
   15.5400  -21.6067    0.0000 C   0  0
   16.6600  -21.0000    0.0000 C   0  0
   15.5400  -22.7267    0.0000 C   0  0
   14.9800  -20.3000    0.0000 C   0  0
   17.6400  -21.6067    0.0000 C   0  0
   16.6600  -19.7400    0.0000 O   0  0
   18.8067  -21.0000    0.0000 N   0  0
   17.6400  -22.8667    0.0000 O   0  0
   19.9267  -21.6067    0.0000 C   0  0
   21.0467  -21.0000    0.0000 C   0  0
   22.1667  -21.6067    0.0000 C   0  0
   23.2867  -21.0000    0.0000 N   0  0
   22.1667  -22.8667    0.0000 O   0  0
   24.2667  -21.6067    0.0000 C   0  0
   25.3867  -21.0000    0.0000 C   0  0
   26.5067  -21.6067    0.0000 S   0  0
   27.7667  -20.8600    0.0000 C   0  0
   28.8867  -21.6067    0.0000 C   0  0
   30.1467  -20.8600    0.0000 C   0  0
   31.4067  -21.6067    0.0000 C   0  0
   32.6667  -20.8600    0.0000 C   0  0
   33.7867  -21.6067    0.0000 C   0  0
   35.0000  -20.8600    0.0000 O   0  0
   27.7667  -19.5067    0.0000 O   0  0
   33.7867  -22.9600    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 49 56  2  0
 54 57  2  0
M  END
> <Source_Id>
C14144

> <Synonyms>
5-Carboxy-2-pentenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Carboxy-2-pentenoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(=O)O

> <MMDid>
9896

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910582D

 58 60  0  0  0  0            999 V2000
   19.5018  -13.6559    0.0000 N   0  0
   18.9873  -15.9006    0.0000 C   0  0  2  0  0  0
   17.2102  -13.6559    0.0000 C   0  0
   19.5018  -12.3932    0.0000 C   0  0
   17.9585  -15.1523    0.0000 O   0  0
   18.6132  -17.1633    0.0000 C   0  0  1  0  0  0
   17.2102  -12.3932    0.0000 C   0  0
   16.0878  -14.4040    0.0000 N   0  0
   18.3326  -11.7852    0.0000 N   0  0
   16.8361  -15.9006    0.0000 C   0  0  1  0  0  0
   17.2102  -17.1633    0.0000 C   0  0  1  0  0  0
   19.3615  -18.1454    0.0000 O   0  0
   16.0878  -11.7852    0.0000 C   0  0
   15.1057  -13.6559    0.0000 C   0  0
   15.7137  -15.5264    0.0000 C   0  0
   16.6022  -18.0051    0.0000 O   0  0
   15.1057  -12.3932    0.0000 N   0  0
   16.0878  -10.5225    0.0000 N   0  0
   13.9833  -16.4150    0.0000 O   0  0
   15.2460  -18.0051    0.0000 P   0  0
   11.8320  -16.4150    0.0000 P   0  0
   15.2460  -16.7891    0.0000 O   0  0
   13.9833  -18.0051    0.0000 O   0  0
   15.2460  -19.2678    0.0000 O   0  0
   11.8320  -19.0339    0.0000 O   0  0
   11.8320  -15.1523    0.0000 O   0  0
   10.6161  -16.4150    0.0000 O   0  0
   11.8320  -21.6529    0.0000 P   0  0
   13.2350  -21.6529    0.0000 O   0  0
   11.8320  -23.1494    0.0000 O   0  0
   10.6161  -21.6529    0.0000 O   0  0
   14.3574  -21.0449    0.0000 C   0  0
   15.4798  -21.6529    0.0000 C   0  0
   16.6022  -21.0449    0.0000 C   0  0
   15.4798  -22.7753    0.0000 C   0  0
   14.9186  -20.3434    0.0000 C   0  0
   17.5843  -21.6529    0.0000 C   0  0
   16.6022  -19.7822    0.0000 O   0  0
   18.7535  -21.0449    0.0000 N   0  0
   17.5843  -22.9156    0.0000 O   0  0
   19.8759  -21.6529    0.0000 C   0  0
   20.9983  -21.0449    0.0000 C   0  0
   22.1207  -21.6529    0.0000 C   0  0
   23.2430  -21.0449    0.0000 N   0  0
   22.1207  -22.9156    0.0000 O   0  0
   24.2251  -21.6529    0.0000 C   0  0
   25.3475  -21.0449    0.0000 C   0  0
   26.5167  -21.6529    0.0000 S   0  0
   27.7794  -20.9046    0.0000 C   0  0
   28.9018  -21.6529    0.0000 C   0  0
   30.1645  -20.9046    0.0000 C   0  0  2  0  0  0
   31.4272  -21.6529    0.0000 C   0  0
   32.6899  -20.9046    0.0000 C   0  0
   33.8123  -21.6529    0.0000 C   0  0
   35.0282  -20.9046    0.0000 O   0  0
   27.7794  -19.5484    0.0000 O   0  0
   33.8123  -23.0091    0.0000 O   0  0
   30.1645  -19.5016    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 49 56  2  0
 54 57  2  0
 51 58  1  1
M  END
> <Source_Id>
C14145

> <Synonyms>
(3S)-3-Hydroxyadipyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S)-3-Hydroxyadipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(=O)O

> <MMDid>
9897

> <Molecular_Formula>
C27H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.157475

$$$$

  SciTegic01210910582D

 40 40  0  0  0  0            999 V2000
    5.4132  -14.3729    0.0000 C   0  0
    6.6256  -13.6729    0.0000 C   0  0
    7.8379  -14.3729    0.0000 C   0  0
    9.0504  -13.6729    0.0000 C   0  0
   10.2627  -14.3729    0.0000 C   0  0
   11.4751  -13.6729    0.0000 C   0  0
   12.6875  -14.3729    0.0000 C   0  0
   13.8999  -13.6729    0.0000 C   0  0
   15.1123  -14.3729    0.0000 C   0  0
   16.3247  -13.6729    0.0000 C   0  0
   17.5370  -14.3729    0.0000 C   0  0
   18.7495  -13.6729    0.0000 C   0  0
   19.9618  -14.3729    0.0000 C   0  0
   21.1742  -13.6729    0.0000 C   0  0
   22.3866  -14.3729    0.0000 C   0  0
   23.5990  -13.6729    0.0000 C   0  0
   24.8113  -14.3729    0.0000 C   0  0
   26.0238  -13.6729    0.0000 C   0  0
   27.2361  -14.3729    0.0000 C   0  0
   28.4485  -13.6729    0.0000 C   0  0
   29.6609  -14.3729    0.0000 C   0  0
   30.8733  -13.6729    0.0000 C   0  0
   32.0856  -14.3729    0.0000 C   0  0
   33.2981  -13.6729    0.0000 C   0  0
   34.5104  -14.3729    0.0000 C   0  0
   35.7229  -13.6729    0.0000 C   0  0
    4.1999  -13.6729    0.0000 C   0  0
    2.9877  -14.3733    0.0000 C   0  0
    2.9882  -15.7732    0.0000 C   0  0
    4.2015  -16.4732    0.0000 C   0  0
    5.4136  -15.7728    0.0000 C   0  0
    6.6259  -16.4722    0.0000 C   0  0
    4.8998  -12.4597    0.0000 C   0  0
    3.4999  -12.4597    0.0000 C   0  0
    9.0504  -12.2730    0.0000 C   0  0
   13.8999  -12.2730    0.0000 C   0  0
   19.9618  -15.7728    0.0000 C   0  0
   24.8113  -15.7727    0.0000 C   0  0
   29.6609  -15.7727    0.0000 C   0  0
   34.5104  -15.7726    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  1 31  1  0
 31 32  1  0
 27 33  1  0
 27 34  1  0
  4 35  1  0
  8 36  1  0
 13 37  1  0
 17 38  1  0
 21 39  1  0
 25 40  1  0
M  END
> <Source_Id>
C14146
LMPR01070285

> <Synonyms>
alpha-Zeacarotene
LMPR01070285

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Zeacarotene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(=CCCC1(C)C)C)\C)\C)\C)C

> <MMDid>
9898

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   12.2238  -10.4509    0.0000 N   0  0
   12.2238  -11.8506    0.0000 C   0  0
   13.4359  -12.5504    0.0000 N   0  0
   14.6481  -11.8506    0.0000 C   0  0
   14.6481  -10.4509    0.0000 N   0  0
   13.4359   -9.7511    0.0000 C   0  0
   13.4359   -8.3514    0.0000 N   0  0
   11.0116  -12.5504    0.0000 N   0  0
   15.8616  -12.5512    0.0000 N   0  0
   17.2626  -12.5504    0.0000 C   0  0
   18.4755  -11.8506    0.0000 C   0  0
   18.4755  -13.2503    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Source_Id>
C14147
CPD-7403

> <Synonyms>
Cyromazine
 2-Cyclopropylamino-4,6-diamino-s-triazine
 Cyclopropylmelamine
N-cyclopropylmelamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyromazine

> <Canonical_Smiles>
Nc1nc(N)nc(NC2CC2)n1

> <MMDid>
9899

> <Molecular_Formula>
C6H10N6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.096694

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   12.2267  -10.4533    0.0000 N   0  0
   12.2267  -11.8533    0.0000 C   0  0
   13.4400  -12.5533    0.0000 N   0  0
   14.6533  -11.8533    0.0000 C   0  0
   14.6533  -10.4533    0.0000 N   0  0
   13.4400   -9.7533    0.0000 C   0  0
   13.4400   -8.3533    0.0000 O   0  0
   11.0133  -12.5533    0.0000 N   0  0
   15.8667  -12.5533    0.0000 N   0  0
   17.2667  -12.5533    0.0000 C   0  0
   18.4800  -11.8533    0.0000 C   0  0
   18.4800  -13.2533    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Source_Id>
C14148
CPD-7404

> <Synonyms>
N-Cyclopropylammeline
 2-Hydroxy-4-amino-6-(cyclopropylamino)-1,3,5-triazine
N-cyclopropylammeline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Cyclopropylammeline

> <Canonical_Smiles>
Nc1nc(O)nc(NC2CC2)n1

> <MMDid>
9900

> <Molecular_Formula>
C6H9N5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.08071

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   12.2267  -10.4533    0.0000 N   0  0
   12.2267  -11.8533    0.0000 C   0  0
   13.4400  -12.5533    0.0000 N   0  0
   14.6533  -11.8533    0.0000 C   0  0
   14.6533  -10.4533    0.0000 N   0  0
   13.4400   -9.7533    0.0000 C   0  0
   13.4400   -8.3533    0.0000 O   0  0
   11.0133  -12.5533    0.0000 O   0  0
   15.8667  -12.5533    0.0000 N   0  0
   17.2667  -12.5533    0.0000 C   0  0
   18.4800  -11.8533    0.0000 C   0  0
   18.4800  -13.2533    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Source_Id>
C14149
CPD-7405

> <Synonyms>
N-Cyclopropylammelide
 2,4-Dihydroxy-6-(cyclopropylamino)-1,3,5-triazine
N-cyclopropylammelide

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Cyclopropylammelide

> <Canonical_Smiles>
Oc1nc(O)nc(NC2CC2)n1

> <MMDid>
9901

> <Molecular_Formula>
C6H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.064726

$$$$

  SciTegic01210910582D

  4  4  0  0  0  0            999 V2000
    8.5400   -5.0400    0.0000 C   0  0
    7.5600   -6.0200    0.0000 C   0  0
    8.9133   -6.3933    0.0000 C   0  0
    9.8933   -7.3733    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  3  1  0
  3  4  1  0
M  END
> <Source_Id>
C14150
CPD-7406

> <Synonyms>
Cyclopropylamine
cyclopropylamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cyclopropylamine

> <Canonical_Smiles>
NC1CC1

> <MMDid>
9902

> <Molecular_Formula>
C3H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
57.057849

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    7.4705  -11.4753    0.0000 C   0  0
    7.4705  -10.1047    0.0000 C   0  0
    8.7120  -12.2005    0.0000 O   0  0
    6.2968  -12.2005    0.0000 C   0  0
    8.7120   -9.3856    0.0000 C   0  0
    6.2968   -9.3856    0.0000 C   0  0
    9.8918  -11.4753    0.0000 C   0  0  1  0  0  0
    5.0553  -11.4753    0.0000 C   0  0
    6.2968  -13.5954    0.0000 C   0  0
    9.8918  -10.1047    0.0000 C   0  0
    5.0553  -10.1047    0.0000 C   0  0
   11.1456  -12.2005    0.0000 C   0  0
    9.8918  -12.8519    0.0000 C   0  0
    3.8200   -9.3856    0.0000 O   0  0
   12.3378  -11.5612    0.0000 C   0  0
   13.5607  -12.2741    0.0000 C   0  0
   14.8022  -11.6350    0.0000 C   0  0  1  0  0  0
   16.0129  -12.3601    0.0000 C   0  0
   14.8452  -10.2767    0.0000 C   0  0
   17.2421  -11.6350    0.0000 C   0  0
   18.4281  -12.3601    0.0000 C   0  0
   19.6695  -11.6718    0.0000 C   0  0  1  0  0  0
   20.8678  -12.4277    0.0000 C   0  0
   19.6695  -10.3199    0.0000 C   0  0
   22.0847  -11.7456    0.0000 C   0  0
   23.2708  -12.4954    0.0000 C   0  0
   24.5000  -11.7456    0.0000 C   0  0
   24.5000  -10.3936    0.0000 C   0  0
   25.6984  -12.4954    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C14151
HMDB02902

> <Synonyms>
delta-Tocopherol
Delta-Tocopherol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
delta-Tocopherol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1

> <MMDid>
9903

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    7.4754  -10.7828    0.0000 C   0  0
    7.4754   -9.4113    0.0000 C   0  0
    8.7177  -11.5084    0.0000 O   0  0
    6.3009  -11.5084    0.0000 C   0  0
    8.7177   -8.6917    0.0000 C   0  0
    6.3009   -8.6917    0.0000 C   0  0
    9.8982  -10.7828    0.0000 C   0  0  1  0  0  0
    5.0586  -10.7828    0.0000 C   0  0
    6.3009  -12.9042    0.0000 C   0  0
    9.8982   -9.4113    0.0000 C   0  0
    5.0586   -9.4113    0.0000 C   0  0
   11.1528  -11.5084    0.0000 C   0  0
    9.8982  -12.1602    0.0000 C   0  0
    3.8225   -8.6917    0.0000 O   0  0
   12.3458  -10.8687    0.0000 C   0  0
   13.5695  -11.5821    0.0000 C   0  0
   14.8118  -10.9426    0.0000 C   0  0
   16.0233  -11.6681    0.0000 C   0  0
   14.8082   -9.5834    0.0000 C   0  0
   17.2533  -10.9426    0.0000 C   0  0
   18.4401  -11.6681    0.0000 C   0  0
   19.6823  -10.9794    0.0000 C   0  0
   20.8813  -11.7358    0.0000 C   0  0
   19.6823   -9.6266    0.0000 C   0  0
   22.0990  -11.0532    0.0000 C   0  0
   23.2859  -11.8035    0.0000 C   0  0
   24.5159  -11.0532    0.0000 C   0  0
   24.5159   -9.7003    0.0000 C   0  0
   25.7151  -11.8035    0.0000 C   0  0
    6.3183   -7.2801    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  7 10  1  0
  8 11  2  0
  6 30  1  0
M  END
> <Source_Id>
C14152

> <Synonyms>
beta-Tocopherol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Tocopherol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1

> <MMDid>
9904

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
    7.4705  -11.4753    0.0000 C   0  0
    7.4705  -10.1047    0.0000 C   0  0
    8.7120  -12.2005    0.0000 O   0  0
    6.2968  -12.2005    0.0000 C   0  0
    8.7120   -9.3856    0.0000 C   0  0
    6.2968   -9.3856    0.0000 C   0  0
    9.8918  -11.4753    0.0000 C   0  0  1  0  0  0
    5.0553  -11.4753    0.0000 C   0  0
    6.2968  -13.5954    0.0000 C   0  0
    9.8918  -10.1047    0.0000 C   0  0
    5.0553  -10.1047    0.0000 C   0  0
    6.2968   -7.9907    0.0000 C   0  0
   11.1456  -12.2005    0.0000 C   0  0
    9.8918  -12.8519    0.0000 C   0  0
    3.8200  -12.2005    0.0000 C   0  0
    3.8200   -9.3856    0.0000 O   0  0
   12.3378  -11.5612    0.0000 C   0  0
   13.5607  -12.2741    0.0000 C   0  0
   14.8022  -11.6350    0.0000 C   0  0
   16.0129  -12.3601    0.0000 C   0  0
   14.7985  -10.2767    0.0000 C   0  0
   17.2421  -11.6350    0.0000 C   0  0
   18.4281  -12.3601    0.0000 C   0  0
   19.6695  -11.6718    0.0000 C   0  0
   20.8678  -12.4277    0.0000 C   0  0
   19.6695  -10.3199    0.0000 C   0  0
   22.0847  -11.7456    0.0000 C   0  0
   23.2708  -12.4954    0.0000 C   0  0
   24.5000  -11.7456    0.0000 C   0  0
   24.5000  -10.3936    0.0000 C   0  0
   25.6984  -12.4954    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  1
  7 14  1  6
  8 15  1  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
  7 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C14153
HMDB06327

> <Synonyms>
alpha-Tocotrienol
Alpha-Tocotrienol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
alpha-Tocotrienol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)\C)\C)C

> <MMDid>
9905

> <Molecular_Formula>
C29H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.33413

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    7.4735  -11.4801    0.0000 C   0  0
    7.4735  -10.1090    0.0000 C   0  0
    8.7155  -12.2055    0.0000 O   0  0
    6.2993  -12.2055    0.0000 C   0  0
    8.7155   -9.3895    0.0000 C   0  0
    6.2993   -9.3895    0.0000 C   0  0
    9.8957  -11.4801    0.0000 C   0  0  1  0  0  0
    5.0573  -11.4801    0.0000 C   0  0
    6.2993  -13.6010    0.0000 C   0  0
    9.8957  -10.1090    0.0000 C   0  0
    5.0573  -10.1090    0.0000 C   0  0
   11.1500  -12.2055    0.0000 C   0  0
    9.8957  -12.8572    0.0000 C   0  0
    3.8215   -9.3895    0.0000 O   0  0
   12.3427  -11.5660    0.0000 C   0  0
   13.5661  -12.2792    0.0000 C   0  0
   14.8081  -11.6399    0.0000 C   0  0
   16.0193  -12.3652    0.0000 C   0  0
   14.8045  -10.2810    0.0000 C   0  0
   17.2490  -11.6399    0.0000 C   0  0
   18.4355  -12.3652    0.0000 C   0  0
   19.6774  -11.6767    0.0000 C   0  0
   20.8761  -12.4329    0.0000 C   0  0
   19.6774  -10.3242    0.0000 C   0  0
   22.0935  -11.7504    0.0000 C   0  0
   23.2801  -12.5006    0.0000 C   0  0
   24.5098  -11.7504    0.0000 C   0  0
   24.5098  -10.3979    0.0000 C   0  0
   25.7087  -12.5006    0.0000 C   0  0
    6.3167   -7.9783    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  7 10  1  0
  8 11  2  0
  6 30  1  0
M  END
> <Source_Id>
C14154

> <Synonyms>
beta-Tocotrienol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Tocotrienol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)\C)\C)C

> <MMDid>
9906

> <Molecular_Formula>
C28H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.31848

$$$$

  SciTegic01210910582D

 30 31  0  0  1  0            999 V2000
    9.7601  -12.4601    0.0000 C   0  0
    9.7601  -11.0890    0.0000 C   0  0
   11.0021  -13.1855    0.0000 O   0  0
    8.5859  -13.1855    0.0000 C   0  0
   11.0021  -10.3695    0.0000 C   0  0
    8.5859  -10.3695    0.0000 C   0  0
   12.1823  -12.4601    0.0000 C   0  0  1  0  0  0
    7.3439  -12.4601    0.0000 C   0  0
    8.5859  -14.5810    0.0000 C   0  0
   12.1823  -11.0890    0.0000 C   0  0
    7.3439  -11.0890    0.0000 C   0  0
   13.4366  -13.1855    0.0000 C   0  0
   12.1823  -13.8372    0.0000 C   0  0
    6.1082  -10.3695    0.0000 O   0  0
   14.6293  -12.5460    0.0000 C   0  0
   15.8527  -13.2592    0.0000 C   0  0
   17.0947  -12.6199    0.0000 C   0  0
   18.3059  -13.3452    0.0000 C   0  0
   17.0911  -11.2610    0.0000 C   0  0
   19.5356  -12.6199    0.0000 C   0  0
   20.7221  -13.3452    0.0000 C   0  0
   21.9640  -12.6567    0.0000 C   0  0
   23.1627  -13.4129    0.0000 C   0  0
   21.9640  -11.3042    0.0000 C   0  0
   24.3801  -12.7304    0.0000 C   0  0
   25.5667  -13.4806    0.0000 C   0  0
   26.7964  -12.7304    0.0000 C   0  0
   26.7964  -11.3779    0.0000 C   0  0
   27.9953  -13.4806    0.0000 C   0  0
    6.1169  -13.1645    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  7 10  1  0
  8 11  2  0
  8 30  1  0
M  END
> <Source_Id>
C14155

> <Synonyms>
gamma-Tocotrienol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Tocotrienol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)\C)\C)C

> <MMDid>
9907

> <Molecular_Formula>
C28H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.31848

$$$$

  SciTegic01210910582D

 29 30  0  0  1  0            999 V2000
    9.7620  -11.7628    0.0000 C   0  0
    9.7620  -10.3913    0.0000 C   0  0
   11.0043  -12.4884    0.0000 O   0  0
    8.5876  -12.4884    0.0000 C   0  0
   11.0043   -9.6717    0.0000 C   0  0
    8.5876   -9.6717    0.0000 C   0  0
   12.1849  -11.7628    0.0000 C   0  0  1  0  0  0
    7.3452  -11.7628    0.0000 C   0  0
    8.5876  -13.8842    0.0000 C   0  0
   12.1849  -10.3913    0.0000 C   0  0
    7.3452  -10.3913    0.0000 C   0  0
   13.4395  -12.4884    0.0000 C   0  0
   12.1849  -13.1402    0.0000 C   0  0
    6.1091   -9.6717    0.0000 O   0  0
   14.6325  -11.8487    0.0000 C   0  0
   15.8562  -12.5621    0.0000 C   0  0
   17.0985  -11.9226    0.0000 C   0  0
   18.3100  -12.6481    0.0000 C   0  0
   17.0948  -10.5634    0.0000 C   0  0
   19.5400  -11.9226    0.0000 C   0  0
   20.7267  -12.6481    0.0000 C   0  0
   21.9689  -11.9594    0.0000 C   0  0
   23.1680  -12.7158    0.0000 C   0  0
   21.9689  -10.6066    0.0000 C   0  0
   24.3857  -12.0332    0.0000 C   0  0
   25.5726  -12.7835    0.0000 C   0  0
   26.8026  -12.0332    0.0000 C   0  0
   26.8026  -10.6803    0.0000 C   0  0
   28.0018  -12.7835    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  7 13  1  6
 11 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
  7 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C14156

> <Synonyms>
delta-Tocotrienol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-Tocotrienol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)\C)\C)C

> <MMDid>
9908

> <Molecular_Formula>
C27H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.30283

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   17.0106  -12.4669    0.0000 C   0  0  1  0  0  0
   15.8366  -13.1445    0.0000 C   0  0  1  0  0  0
   17.0106  -11.1118    0.0000 C   0  0  1  0  0  0
   19.3587  -12.4669    0.0000 C   0  0
   14.6683  -12.4669    0.0000 C   0  0  1  0  0  0
   15.8307  -14.4996    0.0000 C   0  0  2  0  0  0
   18.1963  -10.4343    0.0000 C   0  0  2  0  0  0
   15.8366  -10.4343    0.0000 C   0  0
   17.0047   -9.7567    0.0000 C   0  0
   19.3587  -11.1118    0.0000 C   0  0
   13.4826  -13.1445    0.0000 C   0  0  2  0  0  0
   14.6683  -11.1118    0.0000 C   0  0
   14.6683  -15.1772    0.0000 C   0  0
   18.1963   -9.0792    0.0000 C   0  0  1  0  0  0
   13.4826  -14.4996    0.0000 C   0  0
   12.3145  -12.4669    0.0000 C   0  0
   13.4709  -11.7894    0.0000 C   0  0
   19.3938   -8.3899    0.0000 C   0  0
   16.9930   -8.3842    0.0000 C   0  0
   12.3145  -15.1772    0.0000 C   0  0
   11.1405  -13.1445    0.0000 C   0  0
   20.5912   -9.0849    0.0000 C   0  0
   11.1405  -14.4996    0.0000 C   0  0  2  0  0  0
   21.7886   -8.3899    0.0000 C   0  0
    9.9548  -15.1772    0.0000 O   0  0
   22.9917   -9.0849    0.0000 C   0  0
   24.1891   -8.3957    0.0000 C   0  0
   22.9860  -10.4693    0.0000 C   0  0
   15.8249  -11.7894    0.0000 O   0  0
   17.0409  -15.1985    0.0000 O   0  0
   21.7872   -7.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  2 29  1  1
  6 30  1  1
 24 31  1  0
M  END
> <Source_Id>
C14157

> <Synonyms>
Stylisterol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stylisterol A

> <Canonical_Smiles>
CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]3[C@@]4(C)CC[C@H](O)CC4=C[C@H](O)[C@@]23O

> <MMDid>
9909

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   16.9996  -13.1233    0.0000 C   0  0  1  0  0  0
   15.8320  -13.8238    0.0000 C   0  0  1  0  0  0
   16.9996  -11.7689    0.0000 C   0  0  1  0  0  0
   19.3347  -13.1233    0.0000 C   0  0
   14.6644  -13.1233    0.0000 C   0  0  1  0  0  0
   15.8320  -15.1782    0.0000 C   0  0  2  0  0  0
   18.1671  -11.1152    0.0000 C   0  0  2  0  0  0
   15.8320  -11.1152    0.0000 C   0  0
   16.9996  -10.4146    0.0000 C   0  0
   19.3347  -11.7689    0.0000 C   0  0
   13.4502  -13.8238    0.0000 C   0  0  2  0  0  0
   14.6644  -11.7689    0.0000 C   0  0
   14.6644  -15.8320    0.0000 C   0  0
   18.1671   -9.7607    0.0000 C   0  0  1  0  0  0
   13.4502  -15.1782    0.0000 C   0  0
   12.2826  -13.1233    0.0000 C   0  0
   13.4502  -12.4695    0.0000 C   0  0
   19.3814   -9.0602    0.0000 C   0  0
   16.9529   -9.0602    0.0000 C   0  0
   12.2826  -15.8320    0.0000 C   0  0
   11.1152  -13.8238    0.0000 C   0  0
   20.5957   -9.7607    0.0000 C   0  0
   11.1152  -15.1782    0.0000 C   0  0  2  0  0  0
   21.7632   -9.0602    0.0000 C   0  0
    9.9008  -15.8320    0.0000 O   0  0
   22.9775   -9.7607    0.0000 C   0  0
   24.1917   -9.0602    0.0000 C   0  0
   22.9775  -11.1152    0.0000 C   0  0
   15.7853  -12.4695    0.0000 O   0  0
   16.9996  -15.8788    0.0000 O   0  0
   21.7632   -7.6591    0.0000 C   0  0
   12.4695  -11.4887    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  2 29  1  1
  6 30  1  1
 24 31  1  0
 17 32  1  0
M  END
> <Source_Id>
C14158

> <Synonyms>
Stylisterol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stylisterol B

> <Canonical_Smiles>
CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]3[C@@]4(CO)CC[C@H](O)CC4=C[C@H](O)[C@@]23O

> <MMDid>
9910

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   17.1905  -13.9727    0.0000 C   0  0  1  0  0  0
   16.0154  -14.6509    0.0000 C   0  0  1  0  0  0
   17.1905  -12.6163    0.0000 C   0  0  1  0  0  0
   19.5410  -13.9727    0.0000 C   0  0
   14.8460  -13.9727    0.0000 C   0  0  1  0  0  0
   16.0562  -16.0074    0.0000 C   0  0  1  0  0  0
   18.3774  -11.9380    0.0000 C   0  0  2  0  0  0
   16.0154  -11.9380    0.0000 C   0  0
   17.1846  -11.2598    0.0000 C   0  0
   19.5410  -12.6163    0.0000 C   0  0
   13.6591  -14.6509    0.0000 C   0  0  2  0  0  0
   14.8460  -12.6163    0.0000 C   0  0
   14.8460  -16.6856    0.0000 C   0  0  2  0  0  0
   18.3774  -10.5817    0.0000 C   0  0  1  0  0  0
   13.6591  -16.0074    0.0000 C   0  0
   12.4899  -13.9727    0.0000 C   0  0
   13.6474  -13.2945    0.0000 C   0  0
   19.5761   -9.8917    0.0000 C   0  0
   17.1729   -9.8860    0.0000 C   0  0
   12.4899  -16.6856    0.0000 C   0  0
   11.3147  -14.6509    0.0000 C   0  0
   20.7747  -10.5874    0.0000 C   0  0
   11.3147  -16.0074    0.0000 C   0  0  2  0  0  0
   21.9732   -9.8917    0.0000 C   0  0
   10.1278  -16.6856    0.0000 O   0  0
   23.1775  -10.5874    0.0000 C   0  0
   24.3761   -9.8975    0.0000 C   0  0
   23.1718  -11.9731    0.0000 C   0  0
   17.2209  -16.7069    0.0000 O   0  0
   21.9718   -8.5004    0.0000 C   0  0
   14.8405  -18.0658    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  2  0
 16 21  1  0
 18 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
  6 29  1  6
 24 30  1  0
 13 31  1  1
M  END
> <Source_Id>
C14159

> <Synonyms>
Stylisterol C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stylisterol C

> <Canonical_Smiles>
CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
9911

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   16.9805  -12.4793    0.0000 C   0  0  1  0  0  0
   15.8054  -13.1576    0.0000 C   0  0  1  0  0  0
   16.9805  -11.1229    0.0000 C   0  0  1  0  0  0
   19.3310  -12.4793    0.0000 C   0  0
   14.6360  -12.4793    0.0000 C   0  0  1  0  0  0
   15.7996  -14.5140    0.0000 C   0  0  1  0  0  0
   18.1674  -10.4447    0.0000 C   0  0  2  0  0  0
   15.8054  -10.4447    0.0000 C   0  0
   16.9746   -9.7665    0.0000 C   0  0
   19.3310  -11.1229    0.0000 C   0  0
   13.4491  -13.1576    0.0000 C   0  0  2  0  0  0
   14.6360  -11.1229    0.0000 C   0  0
   14.6360  -15.1923    0.0000 C   0  0  2  0  0  0
   18.1674   -9.0883    0.0000 C   0  0  1  0  0  0
   13.4491  -14.5140    0.0000 C   0  0  2  0  0  0
   12.2799  -12.4793    0.0000 C   0  0
   19.3661   -8.3984    0.0000 C   0  0
   16.9629   -8.3927    0.0000 C   0  0
   12.2799  -15.1923    0.0000 C   0  0
   11.1047  -13.1576    0.0000 C   0  0
   20.5647   -9.0940    0.0000 C   0  0
   11.1047  -14.5140    0.0000 C   0  0  2  0  0  0
   21.7632   -8.3984    0.0000 C   0  0
    9.9178  -15.1923    0.0000 O   0  0
   22.9675   -9.0940    0.0000 C   0  0
   24.1661   -8.4042    0.0000 C   0  0
   22.9618  -10.4798    0.0000 C   0  0
   17.0109  -15.2136    0.0000 O   0  0
   21.7618   -7.0071    0.0000 C   0  0
   14.6305  -16.5725    0.0000 O   0  0
   12.2267  -13.8600    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  6
 15 19  1  0
 16 20  1  0
 17 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 20 22  1  0
  6 28  1  6
 23 29  1  0
 13 30  1  1
 11 31  1  1
 15 31  1  1
M  END
> <Source_Id>
C14160

> <Synonyms>
Hatomasterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hatomasterol

> <Canonical_Smiles>
CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@]45C[C@@H](O)CC[C@]4(C5)[C@H]3CC[C@]12C

> <MMDid>
9912

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910582D

 25 29  0  0  0  0            999 V2000
   13.9004  -11.6177    0.0000 C   0  0  1  0  0  0
   16.0494  -10.3679    0.0000 C   0  0  1  0  0  0
   14.9801   -9.7431    0.0000 C   0  0  2  0  0  0
   16.0555  -11.6055    0.0000 C   0  0  1  0  0  0
   17.1249   -9.7492    0.0000 C   0  0
   17.1129  -10.9808    0.0000 C   0  0
   13.9048  -10.3679    0.0000 C   0  0  2  0  0  0
   14.9801   -8.5056    0.0000 C   0  0
   17.2089  -12.2784    0.0000 C   0  0
   17.1249   -8.5115    0.0000 C   0  0  2  0  0  0
   18.1882   -9.1183    0.0000 C   0  0
   12.8234   -9.7431    0.0000 C   0  0
   13.8928   -9.1183    0.0000 C   0  0
   16.0494   -7.8929    0.0000 C   0  0
   12.8234  -12.2364    0.0000 C   0  0  2  0  0  0
   18.3803  -11.5935    0.0000 O   0  0
   17.2030  -13.6302    0.0000 O   0  0
   19.3778   -8.7999    0.0000 C   0  0
   11.7540  -10.3679    0.0000 C   0  0
   12.7573   -8.4695    0.0000 O   0  0
   11.7540  -11.6115    0.0000 C   0  0  2  0  0  0
   11.6138   -9.1206    0.0000 C   0  0
   10.1764   -9.1206    0.0000 O   0  0
   12.8115  -13.6722    0.0000 C   0  0
   10.5406  -12.3078    0.0000 O   0  0
  2  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  1  4  1  6
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
  1 15  1  0
  9 16  1  0
  9 17  2  0
 11 18  2  0
 13 20  1  0
 15 21  1  0
  7  1  1  0
 10 11  1  1
 10 14  1  0
 19 21  1  0
 20 22  1  0
 15 22  1  6
 22 23  2  0
  2  3  1  0
 15 24  1  1
 19 12  1  0
 21 25  1  1
M  END
> <Source_Id>
C14161

> <Synonyms>
Gibberellin A37

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gibberellin A37

> <Canonical_Smiles>
C[C@@]12[C@@H](O)CC[C@@]3(COC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
9913

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910582D

 24 28  0  0  0  0            999 V2000
   13.8941  -11.6201    0.0000 C   0  0  1  0  0  0
   16.0349  -10.3750    0.0000 C   0  0  1  0  0  0
   14.9696   -9.7526    0.0000 C   0  0  2  0  0  0
   16.0409  -11.6079    0.0000 C   0  0  1  0  0  0
   17.1063   -9.7587    0.0000 C   0  0
   17.0943  -10.9856    0.0000 C   0  0
   13.8984  -10.3750    0.0000 C   0  0  2  0  0  0
   14.9696   -8.5198    0.0000 C   0  0
   17.1899  -12.2782    0.0000 C   0  0
   17.1063   -8.5257    0.0000 C   0  0  2  0  0  0
   18.1655   -9.1302    0.0000 C   0  0
   12.8212   -9.7526    0.0000 C   0  0
   13.8865   -9.1302    0.0000 C   0  0
   16.0349   -7.9095    0.0000 C   0  0
   12.8212  -12.2364    0.0000 C   0  0  2  0  0  0
   18.3569  -11.5960    0.0000 O   0  0
   17.1841  -13.6249    0.0000 O   0  0
   19.3506   -8.8130    0.0000 C   0  0
   11.7558  -10.3750    0.0000 C   0  0
   12.7553   -8.4839    0.0000 O   0  0
   11.7558  -11.6139    0.0000 C   0  0
   11.6162   -9.1325    0.0000 C   0  0
   10.1843   -9.1325    0.0000 O   0  0
   12.8093  -13.6667    0.0000 C   0  0
  2  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  6
  1  4  1  6
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
  1 15  1  0
  9 16  1  0
  9 17  2  0
 11 18  2  0
 13 20  1  0
 15 21  1  0
  7  1  1  0
 10 11  1  1
 10 14  1  0
 19 21  1  0
 20 22  1  0
 15 22  1  6
 22 23  2  0
  2  3  1  0
 15 24  1  1
 19 12  1  0
M  END
> <Source_Id>
C14162

> <Synonyms>
Gibberellin A15

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gibberellin A15

> <Canonical_Smiles>
C[C@@]12CCC[C@@]3(COC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
9914

> <Molecular_Formula>
C20H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.18311

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   15.6333  -20.3467    0.0000 C   0  0
   15.6333  -18.9467    0.0000 C   0  0
   14.4209  -18.2467    0.0000 C   0  0
   13.2085  -18.9467    0.0000 C   0  0
   13.2085  -20.3467    0.0000 C   0  0
   14.4209  -21.0467    0.0000 C   0  0
   14.4209  -16.8467    0.0000 C   0  0
   13.2078  -16.1463    0.0000 O   0  0
   15.6327  -16.1471    0.0000 O   0  0
   16.8458  -18.2467    0.0000 O   0  0
   15.6327  -14.7467    0.0000 C   0  0
   16.8456  -14.0464    0.0000 C   0  0
   16.8456  -12.6464    0.0000 C   0  0
   15.6332  -11.9464    0.0000 C   0  0
   14.4202  -12.6467    0.0000 C   0  0
   14.4202  -14.0467    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
M  END
> <Source_Id>
C14163

> <Synonyms>
Phenyl salicylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenyl salicylate

> <Canonical_Smiles>
Oc1ccccc1C(=O)Oc2ccccc2

> <MMDid>
9915

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   19.6863  -17.2128    0.0000 C   0  0
   19.6863  -15.8134    0.0000 C   0  0
   20.8992  -17.9125    0.0000 C   0  0
   20.8992  -15.1136    0.0000 C   0  0
   18.4735  -15.1136    0.0000 I   0  0
   22.1121  -17.2128    0.0000 C   0  0
   20.8992  -19.3120    0.0000 I   0  0
   22.1121  -15.8134    0.0000 C   0  0
   20.8992  -13.7142    0.0000 C   0  0
   23.3249  -17.9125    0.0000 N   0  0
   23.3249  -15.1136    0.0000 I   0  0
   19.6863  -13.0144    0.0000 O   0  0
   22.1121  -13.0144    0.0000 O   0  0
   24.5378  -17.2128    0.0000 C   0  0
   25.7507  -17.9125    0.0000 C   0  0
   24.5378  -15.8134    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
  6  8  2  0
M  END
> <Source_Id>
C14164

> <Synonyms>
Acetrizoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetrizoic acid

> <Canonical_Smiles>
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I

> <MMDid>
9916

> <Molecular_Formula>
C9H6I3NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.748173

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   21.7165  -17.9130    0.0000 C   0  0
   21.7165  -16.5136    0.0000 C   0  0
   22.9295  -18.6128    0.0000 C   0  0
   20.5037  -18.6128    0.0000 N   0  0
   22.9295  -15.8138    0.0000 C   0  0
   20.5037  -15.8138    0.0000 I   0  0
   24.1423  -17.9130    0.0000 C   0  0
   22.9295  -20.0123    0.0000 I   0  0
   19.2908  -17.9130    0.0000 C   0  0
   24.1423  -16.5136    0.0000 C   0  0
   22.9295  -14.4143    0.0000 C   0  0
   25.3552  -18.6128    0.0000 N   0  0
   18.0779  -18.6128    0.0000 C   0  0
   19.2908  -16.5136    0.0000 O   0  0
   25.3552  -15.8138    0.0000 I   0  0
   21.7165  -13.7146    0.0000 O   0  0
   24.1423  -13.7146    0.0000 O   0  0
   26.5681  -17.9130    0.0000 C   0  0
   27.7810  -18.6128    0.0000 C   0  0
   26.5681  -16.5136    0.0000 O   0  0
   20.5037  -20.0123    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 10  2  0
  4 21  1  0
M  END
> <Source_Id>
C14165

> <Synonyms>
Metrizoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metrizoic acid

> <Canonical_Smiles>
CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I

> <MMDid>
9917

> <Molecular_Formula>
C12H11I3N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.785287

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   11.0600  -12.6000    0.0000 C   0  0
   11.0600  -14.0000    0.0000 C   0  0
   12.2724  -14.7000    0.0000 C   0  0
   13.4849  -14.0000    0.0000 C   0  0
   13.4849  -12.6000    0.0000 C   0  0
   12.2724  -11.9000    0.0000 C   0  0
   14.6987  -14.7008    0.0000 C   0  0
   15.9124  -14.0000    0.0000 O   0  0
   14.6987  -16.1000    0.0000 O   0  0
   17.1255  -14.7004    0.0000 C   0  0
   17.1255  -16.1000    0.0000 C   0  0
   18.3380  -16.8000    0.0000 C   0  0
   19.5504  -16.1000    0.0000 N   0  0
   19.5504  -14.7004    0.0000 C   0  0
   18.3380  -14.0004    0.0000 C   0  0
   20.7667  -16.8000    0.0000 C   0  0
   19.5533  -13.3000    0.0000 C   0  0
   20.7667  -15.4000    0.0000 C   0  0
   17.1267  -17.5000    0.0000 C   0  0
   19.5533  -17.5000    0.0000 C   0  0
   17.1267  -13.3000    0.0000 C   0  0
   18.3397  -12.6010    0.0000 O   0  0
   15.9148  -12.5990    0.0000 O   0  0
   15.9159  -11.2000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 12 19  1  0
 12 20  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C14166

> <Synonyms>
alpha-Eucaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Eucaine

> <Canonical_Smiles>
COC(=O)C1(CC(C)(C)N(C)C(C)(C)C1)OC(=O)c2ccccc2

> <MMDid>
9918

> <Molecular_Formula>
C19H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.194009

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   14.6533  -15.9600    0.0000 C   0  0
   14.6533  -17.3600    0.0000 C   0  0
   15.8667  -18.0600    0.0000 C   0  0
   17.0800  -17.3600    0.0000 C   0  0
   17.0800  -15.9600    0.0000 C   0  0
   15.8667  -15.2600    0.0000 C   0  0
   18.2933  -18.0600    0.0000 C   0  0
   19.5067  -17.3600    0.0000 O   0  0
   18.2933  -19.4600    0.0000 O   0  0
   20.7200  -18.0600    0.0000 C   0  0
   20.7200  -19.4600    0.0000 C   0  0
   21.9333  -20.1600    0.0000 C   0  0
   23.1467  -19.4600    0.0000 N   0  0
   23.1467  -18.0600    0.0000 C   0  0
   21.9333  -17.3600    0.0000 C   0  0
   21.9333  -21.5600    0.0000 C   0  0
   24.3600  -18.7600    0.0000 C   0  0
   23.1467  -16.6600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
M  END
> <Source_Id>
C14167

> <Synonyms>
beta-Eucaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Eucaine

> <Canonical_Smiles>
CC1CC(CC(C)(C)N1)OC(=O)c2ccccc2

> <MMDid>
9919

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
    7.4667  -11.9000    0.0000 C   0  0
    7.4667  -13.3000    0.0000 C   0  0
    8.6791  -14.0000    0.0000 C   0  0
    9.8915  -13.3000    0.0000 C   0  0
    9.8915  -11.9000    0.0000 C   0  0
    8.6791  -11.2000    0.0000 C   0  0
   11.1058  -14.0000    0.0000 C   0  0
   12.3182  -13.3000    0.0000 O   0  0
   13.5306  -14.0000    0.0000 C   0  0
   14.7431  -13.3000    0.0000 C   0  0
   15.9555  -14.0000    0.0000 C   0  0
   11.1062  -15.4000    0.0000 O   0  0
   17.1713  -13.2981    0.0000 N   0  0
   18.3861  -13.9994    0.0000 C   0  0
   17.1713  -11.9000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14168

> <Synonyms>
3-(Dimethylamino)propyl benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Dimethylamino)propyl benzoate

> <Canonical_Smiles>
CN(C)CCCOC(=O)c1ccccc1

> <MMDid>
9920

> <Molecular_Formula>
C12H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.125929

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   14.6522  -16.2849    0.0000 C   0  0
   14.6522  -17.6847    0.0000 C   0  0
   15.8644  -18.3846    0.0000 C   0  0
   17.0767  -17.6847    0.0000 C   0  0
   17.0767  -16.2849    0.0000 C   0  0
   15.8644  -15.5850    0.0000 C   0  0
   18.2907  -18.3846    0.0000 C   0  0
   19.5030  -17.6847    0.0000 O   0  0
   20.7153  -18.3846    0.0000 C   0  0
   21.9275  -17.6847    0.0000 C   0  0
   23.1398  -18.3846    0.0000 N   0  0
   24.3521  -17.6847    0.0000 C   0  0
   18.2912  -19.7844    0.0000 O   0  0
   19.5048  -19.0845    0.0000 C   0  0
   21.9311  -19.0845    0.0000 C   0  0
   23.1398  -19.7844    0.0000 C   0  0
   19.5067  -20.4867    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
  9 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C14169
D07454

> <Synonyms>
Stovaine
Amylocaine (BAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Stovaine

> <Canonical_Smiles>
CCC(C)(CN(C)C)OC(=O)c1ccccc1

> <MMDid>
9921

> <Molecular_Formula>
C14H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.157229

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   10.5467  -12.6467    0.0000 C   0  0
   10.5467  -14.0467    0.0000 C   0  0
   11.7591  -14.7467    0.0000 C   0  0
   12.9715  -14.0467    0.0000 C   0  0
   12.9715  -12.6467    0.0000 C   0  0
   11.7591  -11.9467    0.0000 C   0  0
    9.3342  -11.9467    0.0000 N   0  0
   14.1853  -11.9459    0.0000 O   0  0
   14.1853  -14.7474    0.0000 C   0  0
   15.3991  -14.0467    0.0000 O   0  0
   14.1853  -16.1467    0.0000 O   0  0
   16.6122  -14.7471    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C14170

> <Synonyms>
p-Aminosalicylic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Aminosalicylic acid methyl ester

> <Canonical_Smiles>
COC(=O)c1ccc(N)cc1O

> <MMDid>
9922

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   14.1867  -12.6000    0.0000 C   0  0
   14.1867  -14.0000    0.0000 C   0  0
   15.3991  -14.7000    0.0000 C   0  0
   16.6115  -14.0000    0.0000 C   0  0
   16.6115  -12.6000    0.0000 C   0  0
   15.3991  -11.9000    0.0000 C   0  0
   17.8253  -14.7008    0.0000 C   0  0
   19.0391  -14.0000    0.0000 O   0  0
   17.8253  -16.1000    0.0000 O   0  0
   20.2522  -14.7004    0.0000 C   0  0
   12.9742  -11.9000    0.0000 O   0  0
   15.3991  -10.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  1 11  1  0
  6 12  1  0
M  END
> <Source_Id>
C14171

> <Synonyms>
Orthoform

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Orthoform

> <Canonical_Smiles>
COC(=O)c1ccc(O)c(N)c1

> <MMDid>
9923

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   27.6950  -15.5830    0.0000 C   0  0
   27.6950  -14.1834    0.0000 C   0  0
   26.4828  -13.4835    0.0000 C   0  0
   25.2707  -14.1834    0.0000 C   0  0
   25.2707  -15.5830    0.0000 C   0  0
   26.4828  -16.2828    0.0000 C   0  0
   28.9071  -16.2828    0.0000 C   0  0
   30.1199  -15.5826    0.0000 O   0  0
   28.9071  -17.6825    0.0000 O   0  0
   31.3331  -16.2830    0.0000 C   0  0
   32.5460  -15.5827    0.0000 C   0  0
   31.3331  -17.6825    0.0000 C   0  0
   33.7591  -16.2830    0.0000 N   0  0
   34.9721  -15.5827    0.0000 C   0  0
   36.1852  -16.2830    0.0000 C   0  0
   37.3973  -15.5832    0.0000 C   0  0
   37.3973  -14.1836    0.0000 C   0  0
   36.1842  -13.4832    0.0000 C   0  0
   34.9721  -14.1831    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
M  END
> <Source_Id>
C14172
DB00473

> <Synonyms>
Hexylcaine
Hexylcaine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Hexylcaine

> <Canonical_Smiles>
CC(CNC1CCCCC1)OC(=O)c2ccccc2

> <MMDid>
9924

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   20.9706  -19.1499    0.0000 C   0  0
   20.9706  -17.7504    0.0000 C   0  0
   19.7576  -17.0507    0.0000 C   0  0
   18.5448  -17.7504    0.0000 C   0  0
   18.5448  -19.1499    0.0000 C   0  0
   19.7576  -19.8496    0.0000 C   0  0
   22.1834  -19.8496    0.0000 C   0  0
   23.3962  -19.1499    0.0000 O   0  0
   22.1834  -21.2491    0.0000 O   0  0
   24.6092  -19.8496    0.0000 C   0  0
   25.8220  -19.1499    0.0000 C   0  0
   27.0348  -19.8496    0.0000 C   0  0
   28.2478  -19.1499    0.0000 N   0  0
   29.4606  -19.8496    0.0000 C   0  0
   30.6734  -19.1499    0.0000 C   0  0
   30.6734  -17.7504    0.0000 C   0  0
   29.4606  -17.0507    0.0000 C   0  0
   28.2478  -17.7504    0.0000 C   0  0
   29.4606  -21.2491    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 14 19  1  0
M  END
> <Source_Id>
C14173

> <Synonyms>
Piperocaine
 Metycaine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Piperocaine

> <Canonical_Smiles>
CC1CCCCN1CCCOC(=O)c2ccccc2

> <MMDid>
9925

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   14.6524  -14.8853    0.0000 C   0  0
   14.6524  -16.2852    0.0000 C   0  0
   15.8647  -16.9851    0.0000 C   0  0
   17.0769  -16.2852    0.0000 C   0  0
   17.0769  -14.8853    0.0000 C   0  0
   15.8647  -14.1854    0.0000 C   0  0
   18.2906  -16.9858    0.0000 C   0  0
   19.5043  -16.2852    0.0000 O   0  0
   18.2906  -18.3849    0.0000 O   0  0
   20.7172  -16.9855    0.0000 C   0  0
   21.9306  -16.2850    0.0000 C   0  0
   20.7172  -18.3849    0.0000 C   0  0
   19.5058  -19.0844    0.0000 C   0  0
   19.5058  -20.4842    0.0000 C   0  0
   20.7181  -21.1841    0.0000 C   0  0
   21.9295  -20.4847    0.0000 C   0  0
   21.9295  -19.0849    0.0000 C   0  0
   23.1437  -16.9854    0.0000 N   0  0
   21.9306  -14.8853    0.0000 C   0  0
   24.3569  -16.2849    0.0000 C   0  0
   23.1437  -18.3849    0.0000 C   0  0
   25.5725  -16.9866    0.0000 C   0  0
   24.3589  -19.0871    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 11 18  1  0
 11 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C14174

> <Synonyms>
Allocain-S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allocain-S

> <Canonical_Smiles>
CCN(CC)C(C)C(OC(=O)c1ccccc1)c2ccccc2

> <MMDid>
9926

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   18.1618  -16.2281    0.0000 C   0  0
   18.1629  -17.6183    0.0000 C   0  0
   19.3650  -15.5321    0.0000 C   0  0
   19.3673  -18.3125    0.0000 C   0  0
   20.5695  -16.2261    0.0000 C   0  0
   20.5707  -17.6163    0.0000 C   0  0
   21.7729  -15.5302    0.0000 C   0  0
   21.7752  -18.3104    0.0000 C   0  0
   22.9773  -16.2243    0.0000 O   0  0
   22.9784  -17.6144    0.0000 O   0  0
   24.1701  -15.5340    0.0000 C   0  0
   25.3852  -16.2343    0.0000 C   0  0
   24.1516  -18.2902    0.0000 C   0  0
   25.3419  -17.6014    0.0000 C   0  0
   21.7718  -14.1154    0.0000 O   0  0
   21.7761  -19.8845    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
M  END
> <Source_Id>
C14175
D03804

> <Synonyms>
Diethyl phthalate
 Diethyl 1,2-benzenedicarboxylate
Diethyl phthalate (NF)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Diethyl phthalate

> <Canonical_Smiles>
CCOC(=O)c1ccccc1C(=O)OCC

> <MMDid>
9927

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   21.2911  -17.7870    0.0000 C   0  0  1  0  0  0
   22.4470  -18.4543    0.0000 C   0  0
   20.1353  -18.4543    0.0000 C   0  0
   20.1566  -19.7891    0.0000 C   0  0
   21.2911  -19.1217    0.0000 C   0  0  1  0  0  0
   22.4525  -19.7796    0.0000 C   0  0
   20.6238  -16.6524    0.0000 C   0  0
   23.7146  -20.1840    0.0000 C   0  0
   24.4892  -19.1087    0.0000 C   0  0
   23.7058  -18.0396    0.0000 C   0  0
   24.1076  -16.7850    0.0000 Cl  0  0
   25.8292  -19.1031    0.0000 Cl  0  0
   22.2255  -16.8527    0.0000 Cl  0  0
   21.2911  -20.4565    0.0000 Cl  0  0
   18.9903  -17.8053    0.0000 Cl  0  0
   19.5033  -20.9530    0.0000 Cl  0  0
   21.2412  -15.2217    0.0000 Cl  0  0
   19.6894  -15.7181    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  7  1  0
  2  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
 10 11  1  0
  9 12  1  0
  1 13  1  6
  5 14  1  1
  3 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
M  END
> <Source_Id>
C14176

> <Synonyms>
Chlordane
 1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlordane

> <Canonical_Smiles>
ClC1CC2C(C1Cl)[C@@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl

> <MMDid>
9928

> <Molecular_Formula>
C10H6Cl8

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
8

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.79777168

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   13.8978   -9.2849    0.0000 O   0  0
   15.1029   -9.9951    0.0000 C   0  0
   16.3206   -9.3066    0.0000 C   0  0
   17.5256  -10.0169    0.0000 N   0  0
   18.7432   -9.3283    0.0000 C   0  0
   19.9484  -10.0386    0.0000 N   0  0
   18.7558   -7.9218    0.0000 N   0  0
   12.4936   -9.2740    0.0000 P   0  0
   12.4936  -10.6728    0.0000 O   0  0
   12.4936   -7.8752    0.0000 O   0  0
   11.0948   -9.2740    0.0000 O   0  0
   11.0991   -7.8752    0.0000 C   0  0
    9.8899   -7.1719    0.0000 C   0  0  1  0  0  0
    9.8942   -5.7732    0.0000 C   0  0
   11.0973   -5.0835    0.0000 O   0  0
    8.6778   -5.0659    0.0000 O   0  0
    8.6690   -7.8718    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  6
M  END
> <Source_Id>
C14177

> <Synonyms>
Lombricine
 L-Lombricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lombricine

> <Canonical_Smiles>
N[C@@H](COP(=O)(O)OCCNC(=N)N)C(=O)O

> <MMDid>
9929

> <Molecular_Formula>
C6H15N4O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.072923

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   17.1320  -15.2709    0.0000 O   0  0
   18.3381  -15.9817    0.0000 C   0  0
   19.5568  -15.2926    0.0000 C   0  0
   20.7629  -16.0035    0.0000 N   0  0
   21.9815  -15.3144    0.0000 C   0  0
   23.1877  -16.0252    0.0000 N   0  0
   24.5933  -16.0067    0.0000 P   0  0
   25.9933  -16.0067    0.0000 O   0  0
   24.5841  -14.6067    0.0000 O   0  0
   24.6025  -17.4066    0.0000 O   0  0
   21.9941  -13.9067    0.0000 N   0  0
   15.7267  -15.2600    0.0000 P   0  0
   15.7267  -16.6600    0.0000 O   0  0
   15.7267  -13.8600    0.0000 O   0  0
   14.3267  -15.2600    0.0000 O   0  0
   14.3310  -13.8600    0.0000 C   0  0
   13.1208  -13.1562    0.0000 C   0  0  1  0  0  0
   13.1251  -11.7563    0.0000 C   0  0
   14.3292  -11.0660    0.0000 O   0  0
   11.9077  -11.0484    0.0000 O   0  0
   11.8989  -13.8566    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  5 11  2  0
  1 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  6
M  END
> <Source_Id>
C14178

> <Synonyms>
N-Phospholombricine
 N-Phospho-L-lombricine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Phospholombricine

> <Canonical_Smiles>
N[C@@H](COP(=O)(O)OCCNC(=N)NP(=O)(O)O)C(=O)O

> <MMDid>
9930

> <Molecular_Formula>
C6H16N4O9P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.039255

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
   14.4214  -11.1293    0.0000 C   0  0
   16.0425  -11.1293    0.0000 S   0  0
   13.2494  -10.4529    0.0000 C   0  0
   16.0425   -9.7822    0.0000 O   0  0
   16.0425  -12.4879    0.0000 O   0  0
   17.3953  -11.1293    0.0000 O   0  0
   12.0830  -11.1293    0.0000 O   0  0
   13.2475   -9.0340    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
M  END
> <Source_Id>
C14179

> <Synonyms>
Sulfoacetate
 Sulfoacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sulfoacetate

> <Canonical_Smiles>
OC(=O)CS(=O)(=O)O

> <MMDid>
9931

> <Molecular_Formula>
C2H4O5S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.977946

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   15.9600  -10.7800    0.0000 C   0  0  1  0  0  0
   17.1733  -11.4333    0.0000 C   0  0
   14.7467  -11.4800    0.0000 N   0  0
   15.9600   -9.3800    0.0000 C   0  0
   18.3867  -10.6867    0.0000 N   0  0
   17.1733  -12.8333    0.0000 O   0  0
   13.5333  -10.8267    0.0000 C   0  0
   17.1267   -8.6333    0.0000 S   0  0
   19.6000  -11.3400    0.0000 C   0  0
   12.3200  -11.5733    0.0000 C   0  0
   13.5333   -9.4267    0.0000 O   0  0
   20.8133  -10.5933    0.0000 C   0  0
   11.1067  -10.9200    0.0000 C   0  0
   22.0267  -11.2467    0.0000 O   0  0
   20.8133   -9.1933    0.0000 O   0  0
    9.8933  -11.6667    0.0000 C   0  0  1  0  0  0
    8.6800  -11.0133    0.0000 C   0  0
    9.9400  -13.0667    0.0000 N   0  0
    7.5133  -11.8067    0.0000 O   0  0
    8.6800   -9.6133    0.0000 O   0  0
   18.3400   -9.2867    0.0000 C   0  0
   19.5533   -8.5400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C14180
HMDB04662

> <Synonyms>
S-(Hydroxymethyl)glutathione
S-(Hydroxymethyl)glutathione

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
S-(Hydroxymethyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
9932

> <Molecular_Formula>
C11H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.094373

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   27.2533   -9.5200    0.0000 C   0  0
   27.2533  -10.9200    0.0000 C   0  0
   26.0400  -11.6200    0.0000 C   0  0
   24.8267  -10.9200    0.0000 C   0  0
   24.8267   -9.5200    0.0000 C   0  0
   26.0400   -8.8200    0.0000 C   0  0
   28.5600   -9.1000    0.0000 S   0  0
   29.4000  -10.2200    0.0000 C   0  0
   28.5600  -11.3400    0.0000 N   0  0
   30.8000  -10.2200    0.0000 S   0  0
   30.8000   -8.8200    0.0000 O   0  0
   30.8000  -11.6200    0.0000 O   0  0
   32.2000  -10.2200    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  2  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
M  END
> <Source_Id>
C14181

> <Synonyms>
2-Benzothiazolesulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Benzothiazolesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1nc2ccccc2s1

> <MMDid>
9933

> <Molecular_Formula>
C7H6N2O2S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.98707

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   24.2943   -9.3851    0.0000 S   0  0
   25.5068  -10.0730    0.0000 C   0  0
   23.0759   -8.6972    0.0000 N   0  0
   24.9822   -8.1724    0.0000 O   0  0
   23.6005  -10.6035    0.0000 O   0  0
   25.5185  -11.4896    0.0000 C   0  0
   26.7195   -9.3675    0.0000 C   0  0
   26.7369  -12.1658    0.0000 C   0  0
   27.9377  -10.0671    0.0000 C   0  0
   27.9436  -11.4605    0.0000 C   0  0
   29.1445   -9.3559    0.0000 S   0  0
   30.3572   -8.6505    0.0000 N   0  0
   28.4449   -8.1550    0.0000 O   0  0
   29.8500  -10.5685    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  2  0
  2  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  9 10  1  0
M  END
> <Source_Id>
C14182

> <Synonyms>
m-Benzenedisulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-Benzenedisulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1cccc(c1)S(=O)(=O)N

> <MMDid>
9934

> <Molecular_Formula>
C6H8N2O4S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.99255

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   10.5933  -16.7067    0.0000 C   0  0
   10.5933  -18.1067    0.0000 C   0  0
   11.8058  -18.8067    0.0000 C   0  0
   13.0182  -18.1067    0.0000 C   0  0
   13.0182  -16.7067    0.0000 C   0  0  2  0  0  0
   11.8058  -16.0067    0.0000 C   0  0  1  0  0  0
   14.2306  -18.8067    0.0000 C   0  0
   15.4431  -18.1067    0.0000 C   0  0
   15.4431  -16.7067    0.0000 C   0  0  1  0  0  0
   14.2306  -16.0067    0.0000 C   0  0  2  0  0  0
   14.2306  -14.6067    0.0000 C   0  0
   15.4451  -13.9055    0.0000 C   0  0
   15.4467  -12.5067    0.0000 C   0  0  1  0  0  0
   16.6599  -11.8080    0.0000 O   0  0
   16.6615  -10.4080    0.0000 C   0  0
   15.4498   -9.7067    0.0000 C   0  0
   14.2366  -10.4053    0.0000 C   0  0  1  0  0  0
   14.2350  -11.8053    0.0000 C   0  0
   16.6582  -16.0051    0.0000 C   0  0
   11.8058  -14.6067    0.0000 O   0  0
   17.8742   -9.7097    0.0000 O   0  0
   13.0231   -9.7029    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  9 19  1  1
  6 20  1  6
 15 21  2  0
 17 22  1  1
M  END
> <Source_Id>
C14183

> <Synonyms>
Compactin diol lactone
 ML-236A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Compactin diol lactone

> <Canonical_Smiles>
C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]3C[C@@H](O)CC(=O)O3

> <MMDid>
9935

> <Molecular_Formula>
C18H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.18311

$$$$

  SciTegic01210910582D

 22 26  0  0  0  0            999 V2000
   21.1107  -16.9993    0.0000 C   0  0
   21.9031  -17.6982    0.0000 C   0  0
   22.6681  -16.9993    0.0000 C   0  0
   21.1107  -18.5513    0.0000 C   0  0
   20.0870  -16.7627    0.0000 Cl  0  0
   23.4607  -17.6982    0.0000 C   0  0
   21.9031  -19.2448    0.0000 C   0  0
   21.4683  -16.2288    0.0000 Cl  0  0
   22.6681  -18.5513    0.0000 C   0  0
   24.5338  -16.4655    0.0000 C   0  0
   22.3158  -15.8547    0.0000 Cl  0  0
   20.1365  -19.9657    0.0000 C   0  0
   19.9438  -18.8155    0.0000 Cl  0  0
   23.4607  -19.2448    0.0000 C   0  0
   24.7815  -17.5276    0.0000 Cl  0  0
   22.2003  -20.4061    0.0000 Cl  0  0
   23.8680  -18.3863    0.0000 Cl  0  0
   25.6456  -16.4711    0.0000 Cl  0  0
   24.8696  -15.4638    0.0000 Cl  0  0
   24.5338  -19.7292    0.0000 Cl  0  0
   19.7677  -21.1757    0.0000 Cl  0  0
   19.0455  -19.9278    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 14 20  1  0
  4  9  1  0
  6 10  1  0
  7 12  1  0
  7 14  1  0
  9 14  1  0
 12 21  1  0
 12 22  1  0
M  END
> <Source_Id>
C14184

> <Synonyms>
Mirex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mirex

> <Canonical_Smiles>
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl

> <MMDid>
9936

> <Molecular_Formula>
C10Cl12

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
12

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.62623252

$$$$

  SciTegic01210910582D

 17 19  0  0  1  0            999 V2000
   21.9390  -17.8031    0.0000 C   0  0  1  0  0  0
   23.0923  -18.4689    0.0000 C   0  0
   20.7858  -18.4689    0.0000 C   0  0
   20.8070  -19.8007    0.0000 C   0  0
   21.9390  -19.1348    0.0000 C   0  0  1  0  0  0
   23.0977  -19.7912    0.0000 C   0  0
   21.2732  -16.6711    0.0000 C   0  0
   24.3570  -20.1947    0.0000 C   0  0
   25.1299  -19.1219    0.0000 C   0  0
   24.3482  -18.0552    0.0000 C   0  0
   24.7491  -16.8034    0.0000 Cl  0  0
   22.8713  -16.8709    0.0000 Cl  0  0
   21.9390  -20.4666    0.0000 Cl  0  0
   19.6433  -17.8214    0.0000 Cl  0  0
   20.1552  -20.9620    0.0000 Cl  0  0
   21.8892  -15.2436    0.0000 Cl  0  0
   20.3409  -15.7389    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  7  1  0
  2  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  1  0
 10 11  1  0
  1 12  1  6
  5 13  1  1
  3 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
M  END
> <Source_Id>
C14185

> <Synonyms>
Heptachlor
 Heptachlorane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heptachlor

> <Canonical_Smiles>
ClC1C=CC2C1[C@@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl

> <MMDid>
9937

> <Molecular_Formula>
C10H5Cl7

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
7

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.82109397

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   25.5222  -25.9560    0.0000 C   0  0
   23.0974  -25.9560    0.0000 C   0  0
   24.3098  -23.8560    0.0000 C   0  0
   29.1595  -26.6560    0.0000 C   0  0
   27.9471  -24.5560    0.0000 C   0  0
   19.4600  -26.6560    0.0000 C   0  0
   20.6724  -24.5560    0.0000 C   0  0
   25.5222  -21.7560    0.0000 C   0  0
   27.9471  -25.9560    0.0000 C   0  0
   20.6724  -25.9560    0.0000 C   0  0
   24.3098  -26.6560    0.0000 N   0  0
   25.5222  -24.5560    0.0000 N   0  0
   23.0974  -24.5560    0.0000 N   0  0
   26.7347  -26.6560    0.0000 N   0  0
   21.8850  -26.6560    0.0000 N   0  0
   24.3098  -22.4560    0.0000 O   0  0
  1 11  2  0
  1 12  1  0
  1 14  1  0
  2 11  1  0
  2 13  2  0
  2 15  1  0
  3 12  2  0
  3 13  1  0
  3 16  1  0
  4  9  1  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
  8 16  1  0
  9 14  1  0
 10 15  1  0
M  END
> <Source_Id>
C14186

> <Synonyms>
Prometon
 2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Prometon

> <Canonical_Smiles>
COc1nc(NC(C)C)nc(NC(C)C)n1

> <MMDid>
9938

> <Molecular_Formula>
C10H19N5O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.15896

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   19.0203  -15.9296    0.0000 C   0  0
   17.8085  -15.2271    0.0000 C   0  0
   19.0203  -17.3285    0.0000 C   0  0
   20.2377  -15.2271    0.0000 C   0  0
   16.5968  -15.9236    0.0000 C   0  0
   17.8085  -13.8222    0.0000 C   0  0
   20.2377  -18.0250    0.0000 C   0  0
   21.4437  -15.9296    0.0000 C   0  0
   16.5968  -17.3228    0.0000 C   0  0
   15.3851  -15.2271    0.0000 C   0  0
   19.0260  -13.1255    0.0000 Cl  0  0
   16.5968  -13.1255    0.0000 Cl  0  0
   19.1608  -14.1909    0.0000 Cl  0  0
   21.4437  -17.3285    0.0000 C   0  0
   15.3851  -18.0250    0.0000 C   0  0
   14.1734  -15.9236    0.0000 C   0  0
   14.1734  -17.3228    0.0000 C   0  0
   12.9616  -18.0250    0.0000 Cl  0  0
   17.8108  -18.0301    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 10 16  1  0
 15 17  1  0
 17 18  1  0
  8 14  2  0
 16 17  2  0
  3 19  1  0
M  END
> <Source_Id>
C14187

> <Synonyms>
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
 o,p'-DDT
 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane

> <Canonical_Smiles>
Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl

> <MMDid>
9939

> <Molecular_Formula>
C14H9Cl5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.91468855

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   26.0192  -26.3435    0.0000 C   0  0
   24.8068  -27.0435    0.0000 C   0  0
   26.0192  -24.9435    0.0000 C   0  0
   23.5944  -26.3435    0.0000 C   0  0
   24.8068  -24.2435    0.0000 C   0  0
   23.5944  -24.9435    0.0000 C   0  0
   24.8068  -21.4435    0.0000 C   0  0
   26.2068  -22.8435    0.0000 C   0  0
   23.4068  -22.8435    0.0000 C   0  0
   24.8068  -22.8435    0.0000 C   0  0
   22.3889  -27.0393    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5 10  1  0
  7 10  1  0
  8 10  1  0
  9 10  1  0
  4 11  1  0
M  END
> <Source_Id>
C14188

> <Synonyms>
3-tert-Butylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-tert-Butylphenol

> <Canonical_Smiles>
CC(C)(C)c1cccc(O)c1

> <MMDid>
9940

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   26.1992  -24.4314    0.0000 C   0  0
   25.0101  -22.3181    0.0000 C   0  0
   27.4193  -23.7449    0.0000 C   0  0
   26.2303  -21.6316    0.0000 C   0  0
   21.3498  -24.3776    0.0000 C   0  0
   22.5389  -26.4909    0.0000 C   0  0
   24.9947  -23.7181    0.0000 C   0  0
   27.4349  -22.3451    0.0000 C   0  0
   21.3343  -25.7776    0.0000 C   0  0
   22.5699  -23.6911    0.0000 C   0  0
   23.8290  -25.8044    0.0000 C   0  0
   23.7745  -24.4046    0.0000 C   0  0
   28.6550  -21.6586    0.0000 O   0  0
   19.9042  -26.6741    0.0000 Cl  0  0
   22.5155  -22.2912    0.0000 Cl  0  0
   24.9636  -26.5178    0.0000 Cl  0  0
  1  3  2  0
  1  7  1  0
  2  4  1  0
  2  7  2  0
  3  8  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 12  2  0
 10 15  1  0
 11 12  1  0
 11 16  1  0
M  END
> <Source_Id>
C14189

> <Synonyms>
2,4,6-Trichloro-4'-biphenylol
 4-Hydroxy-2',4',6'-trichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6-Trichloro-4'-biphenylol

> <Canonical_Smiles>
Oc1ccc(cc1)c2c(Cl)cc(Cl)cc2Cl

> <MMDid>
9941

> <Molecular_Formula>
C12H7Cl3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.95624813

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   26.0760  -23.9002    0.0000 C   0  0
   24.8828  -21.7892    0.0000 C   0  0
   27.2948  -23.2113    0.0000 C   0  0
   26.1016  -21.1003    0.0000 C   0  0
   23.6385  -25.2780    0.0000 C   0  0
   24.8701  -23.1892    0.0000 C   0  0
   27.3076  -21.8114    0.0000 C   0  0
   23.6513  -23.8781    0.0000 C   0  0
   22.4197  -25.9668    0.0000 C   0  0
   22.4453  -23.1669    0.0000 C   0  0
   21.2137  -25.2558    0.0000 C   0  0
   21.2265  -23.8558    0.0000 C   0  0
   28.5264  -21.1226    0.0000 O   0  0
   22.4068  -27.3667    0.0000 Cl  0  0
   19.9949  -25.9447    0.0000 Cl  0  0
   20.0205  -23.1448    0.0000 Cl  0  0
   24.8567  -25.9965    0.0000 Cl  0  0
  1  3  2  0
  1  6  1  0
  2  4  1  0
  2  6  2  0
  3  7  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6  8  1  0
  7 13  1  0
  8 10  1  0
  9 11  2  0
  9 14  1  0
 10 12  2  0
 11 12  1  0
 11 15  1  0
 12 16  1  0
  5 17  1  0
M  END
> <Source_Id>
C14190

> <Synonyms>
2,3,4,5-Tetrachloro-4'-biphenylol
 4-Hydroxy-2',3',4'-5'-tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4,5-Tetrachloro-4'-biphenylol

> <Canonical_Smiles>
Oc1ccc(cc1)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
9942

> <Molecular_Formula>
C12H6Cl4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.91727584

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   26.1587  -24.5725    0.0000 C   0  0
   24.8903  -22.4723    0.0000 C   0  0
   27.3713  -23.8804    0.0000 C   0  0
   26.1725  -21.7803    0.0000 C   0  0
   22.5213  -26.6487    0.0000 C   0  0
   23.7338  -25.9566    0.0000 C   0  0
   21.3226  -24.5485    0.0000 C   0  0
   24.9532  -23.8685    0.0000 C   0  0
   27.3781  -22.4844    0.0000 C   0  0
   21.3158  -25.9446    0.0000 C   0  0
   23.7407  -24.5606    0.0000 C   0  0
   22.5351  -23.8565    0.0000 C   0  0
   28.5907  -21.7923    0.0000 O   0  0
   20.1033  -26.6367    0.0000 O   0  0
   24.9457  -26.6643    0.0000 Cl  0  0
  1  3  2  0
  1  8  1  0
  2  4  1  0
  2  8  2  0
  3  9  1  0
  4  9  2  0
  5  6  2  0
  5 10  1  0
  6 11  1  0
  7 10  2  0
  7 12  1  0
  8 11  1  0
  9 13  1  0
 10 14  1  0
 11 12  2  0
  6 15  1  0
M  END
> <Source_Id>
C14191

> <Synonyms>
2-Chloro-4,4'-biphenyldiol
 2-Chloro-(1,1'-biphenyl)-4,4'-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-4,4'-biphenyldiol

> <Canonical_Smiles>
Oc1ccc(cc1)c2ccc(O)cc2Cl

> <MMDid>
9943

> <Molecular_Formula>
C12H9ClO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.02910771

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   20.7021  -26.1652    0.0000 C   0  0
   22.0077  -26.8233    0.0000 C   0  0
   20.7242  -24.7661    0.0000 C   0  0
   25.5709  -24.6003    0.0000 C   0  0
   24.3574  -22.5431    0.0000 C   0  0
   26.7586  -23.8594    0.0000 C   0  0
   25.4751  -21.8021    0.0000 C   0  0
   24.3353  -23.9422    0.0000 C   0  0
   26.7107  -22.4603    0.0000 C   0  0
   23.1954  -26.0823    0.0000 C   0  0
   21.9120  -24.0250    0.0000 C   0  0
   23.1476  -24.6833    0.0000 C   0  0
   27.8984  -21.7193    0.0000 O   0  0
   24.4310  -26.7404    0.0000 Cl  0  0
   21.9341  -22.6260    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2 10  1  0
  3 11  2  0
  4  6  2  0
  4  8  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  7  9  2  0
  8 12  1  0
  9 13  1  0
 10 12  2  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
M  END
> <Source_Id>
C14192

> <Synonyms>
2,6-Dichloro-4'-biphenylol
 2',6'-Dichloro-(1,1'-biphenyl)-4-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichloro-4'-biphenylol

> <Canonical_Smiles>
Oc1ccc(cc1)c2c(Cl)cccc2Cl

> <MMDid>
9944

> <Molecular_Formula>
C12H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.99522042

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   25.6366  -24.7540    0.0000 C   0  0
   24.3753  -22.6829    0.0000 C   0  0
   26.8323  -24.0258    0.0000 C   0  0
   25.5710  -21.9547    0.0000 C   0  0
   20.8211  -26.2672    0.0000 C   0  0
   20.7882  -24.8676    0.0000 C   0  0
   23.2452  -26.2104    0.0000 C   0  0
   24.3381  -24.0826    0.0000 C   0  0
   26.7995  -22.6262    0.0000 C   0  0
   22.0495  -26.9386    0.0000 C   0  0
   21.9839  -24.1393    0.0000 C   0  0
   23.2125  -24.8108    0.0000 C   0  0
   27.9952  -21.8980    0.0000 O   0  0
   24.4569  -26.8722    0.0000 Cl  0  0
   19.5537  -24.1930    0.0000 Cl  0  0
  1  3  2  0
  1  8  1  0
  2  4  1  0
  2  8  2  0
  3  9  1  0
  4  9  2  0
  5  6  2  0
  5 10  1  0
  6 11  1  0
  7 10  2  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
 11 12  2  0
  7 14  1  0
  6 15  1  0
M  END
> <Source_Id>
C14193

> <Synonyms>
2,5-Dichloro-4'-biphenylol
 2',5'-Dichloro-(1,1'-biphenyl)-4-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dichloro-4'-biphenylol

> <Canonical_Smiles>
Oc1ccc(cc1)c2cc(Cl)ccc2Cl

> <MMDid>
9945

> <Molecular_Formula>
C12H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.99522042

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   23.8331  -25.8362    0.0000 C   0  0
   22.5922  -23.7528    0.0000 C   0  0
   24.9978  -22.3200    0.0000 C   0  0
   26.2387  -24.4034    0.0000 C   0  0
   23.8141  -24.4364    0.0000 C   0  0
   25.0169  -23.7200    0.0000 C   0  0
   22.6303  -26.5526    0.0000 C   0  0
   21.3894  -24.4692    0.0000 C   0  0
   26.2007  -21.6036    0.0000 C   0  0
   27.4415  -23.6870    0.0000 C   0  0
   21.4085  -25.8692    0.0000 C   0  0
   27.4225  -22.2871    0.0000 C   0  0
   20.2057  -26.5856    0.0000 O   0  0
   28.6253  -21.5707    0.0000 O   0  0
   22.5793  -27.9524    0.0000 Cl  0  0
   20.1676  -23.7858    0.0000 Cl  0  0
   26.1816  -20.2038    0.0000 Cl  0  0
   28.6634  -24.3704    0.0000 Cl  0  0
  1  5  2  0
  1  7  1  0
  2  5  1  0
  2  8  2  0
  3  6  2  0
  3  9  1  0
  4  6  1  0
  4 10  2  0
  5  6  1  0
  7 11  2  0
  7 15  1  0
  8 11  1  0
  8 16  1  0
  9 12  2  0
  9 17  1  0
 10 12  1  0
 10 18  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14194
DB03346

> <Synonyms>
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol
3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol

> <Canonical_Smiles>
Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2

> <MMDid>
9946

> <Molecular_Formula>
C12H6Cl4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.91219084

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   26.4161  -24.6985    0.0000 C   0  0
   25.1627  -22.6226    0.0000 C   0  0
   22.7658  -24.0699    0.0000 C   0  0
   24.0192  -26.1458    0.0000 C   0  0
   27.6146  -23.9748    0.0000 C   0  0
   26.3612  -21.8990    0.0000 C   0  0
   21.5673  -24.7936    0.0000 C   0  0
   22.8208  -26.8694    0.0000 C   0  0
   25.1202  -24.0224    0.0000 C   0  0
   23.9918  -24.7461    0.0000 C   0  0
   27.5871  -22.5751    0.0000 C   0  0
   21.5949  -26.1934    0.0000 C   0  0
   28.7856  -21.8515    0.0000 O   0  0
   20.3773  -26.9291    0.0000 Cl  0  0
  1  5  2  0
  1  9  1  0
  2  6  1  0
  2  9  2  0
  3  7  2  0
  3 10  1  0
  4  8  1  0
  4 10  2  0
  5 11  1  0
  6 11  2  0
  7 12  1  0
  8 12  2  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14195

> <Synonyms>
4-Chloro-4'-biphenylol
 4-Chloro-4'-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloro-4'-biphenylol

> <Canonical_Smiles>
Oc1ccc(cc1)c2ccc(Cl)cc2

> <MMDid>
9947

> <Molecular_Formula>
C12H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.03419271

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   26.2340  -24.4438    0.0000 C   0  0
   25.0419  -22.3321    0.0000 C   0  0
   27.4531  -23.7555    0.0000 C   0  0
   26.2610  -21.6438    0.0000 C   0  0
   25.0284  -23.7321    0.0000 C   0  0
   27.4667  -22.3556    0.0000 C   0  0
   23.8093  -24.4204    0.0000 C   0  0
   21.3710  -25.7969    0.0000 C   0  0
   22.6036  -23.7086    0.0000 C   0  0
   23.7957  -25.8203    0.0000 C   0  0
   21.3845  -24.3969    0.0000 C   0  0
   22.5766  -26.5085    0.0000 C   0  0
   28.6858  -21.6674    0.0000 O   0  0
   20.1519  -26.4851    0.0000 O   0  0
   22.6172  -22.3087    0.0000 Cl  0  0
   25.0013  -26.5319    0.0000 Cl  0  0
   20.1789  -23.6852    0.0000 Cl  0  0
   22.5631  -27.9084    0.0000 Cl  0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6 13  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  8 14  1  0
  9 11  1  0
  9 15  1  0
 10 12  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
M  END
> <Source_Id>
C14196

> <Synonyms>
2,3,5,6-Tetrachloro-4,4'-biphenyldiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,5,6-Tetrachloro-4,4'-biphenyldiol

> <Canonical_Smiles>
Oc1ccc(cc1)c2c(Cl)c(Cl)c(O)c(Cl)c2Cl

> <MMDid>
9948

> <Molecular_Formula>
C12H6Cl4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.91219084

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.1869  -27.1943    0.0000 C   0  0
   20.8962  -26.5087    0.0000 C   0  0
   25.7655  -22.2513    0.0000 C   0  0
   23.3910  -26.4799    0.0000 C   0  0
   20.9495  -25.1089    0.0000 C   0  0
   26.9862  -22.9367    0.0000 C   0  0
   24.5615  -22.9657    0.0000 C   0  0
   23.3742  -25.0799    0.0000 C   0  0
   24.5782  -24.3655    0.0000 C   0  0
   22.1535  -24.3945    0.0000 C   0  0
   27.0030  -24.3367    0.0000 C   0  0
   25.7990  -25.0511    0.0000 C   0  0
   28.1902  -22.2223    0.0000 O   0  0
   24.6116  -27.1654    0.0000 Cl  0  0
   23.3409  -22.2802    0.0000 Cl  0  0
   22.1369  -22.9946    0.0000 Cl  0  0
   25.8156  -26.4510    0.0000 Cl  0  0
   22.2193  -28.5597    0.0000 Cl  0  0
   25.7489  -20.8600    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4 14  1  0
  5 10  2  0
  6 11  1  0
  6 13  1  0
  7  9  2  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
  9 12  1  0
 10 16  1  0
 11 12  2  0
 12 17  1  0
  1 18  1  0
  3 19  1  0
M  END
> <Source_Id>
C14197

> <Synonyms>
2,2',3,3',6,6'-Hexachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,3',6,6'-Hexachloro-4-biphenylol

> <Canonical_Smiles>
Oc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)ccc(Cl)c2Cl

> <MMDid>
9949

> <Molecular_Formula>
C12H4Cl6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.83933126

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   21.5470  -24.7260    0.0000 C   0  0
   22.7662  -26.8221    0.0000 C   0  0
   26.3877  -21.9104    0.0000 C   0  0
   21.5515  -26.1260    0.0000 C   0  0
   27.6024  -22.6065    0.0000 C   0  0
   22.7572  -24.0221    0.0000 C   0  0
   23.9764  -26.1182    0.0000 C   0  0
   25.1775  -22.6143    0.0000 C   0  0
   24.0419  -24.7182    0.0000 C   0  0
   25.1820  -24.0143    0.0000 C   0  0
   27.6069  -24.0065    0.0000 C   0  0
   26.3968  -24.7104    0.0000 C   0  0
   28.8125  -21.9026    0.0000 O   0  0
   20.3413  -26.8299    0.0000 Cl  0  0
   22.7527  -22.6221    0.0000 Cl  0  0
   25.1911  -26.8143    0.0000 Cl  0  0
   23.9629  -21.9182    0.0000 Cl  0  0
   26.4013  -26.1104    0.0000 Cl  0  0
   26.3832  -20.5100    0.0000 Cl  0  0
  1  4  2  0
  1  6  1  0
  2  4  1  0
  2  7  2  0
  3  5  2  0
  3  8  1  0
  4 14  1  0
  5 11  1  0
  5 13  1  0
  6  9  2  0
  6 15  1  0
  7  9  1  0
  7 16  1  0
  8 10  2  0
  8 17  1  0
  9 10  1  0
 10 12  1  0
 11 12  2  0
 12 18  1  0
  3 19  1  0
M  END
> <Source_Id>
C14198

> <Synonyms>
2,2'3,4',6,6'-Hexachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2'3,4',6,6'-Hexachloro-4-biphenylol

> <Canonical_Smiles>
Oc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)cc(Cl)cc2Cl

> <MMDid>
9950

> <Molecular_Formula>
C12H4Cl6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.83933126

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   21.3589  -25.7727    0.0000 C   0  0
   27.4810  -22.3786    0.0000 C   0  0
   21.3832  -24.3728    0.0000 C   0  0
   27.5266  -23.7783    0.0000 C   0  0
   23.7834  -25.8148    0.0000 C   0  0
   25.0564  -22.3363    0.0000 C   0  0
   22.5590  -26.4936    0.0000 C   0  0
   26.2808  -21.6575    0.0000 C   0  0
   22.6076  -23.6940    0.0000 C   0  0
   26.2322  -24.4571    0.0000 C   0  0
   23.8077  -24.4150    0.0000 C   0  0
   25.0322  -23.7362    0.0000 C   0  0
   25.0024  -26.5470    0.0000 Cl  0  0
   20.1531  -23.6337    0.0000 Cl  0  0
   23.8562  -21.6153    0.0000 Cl  0  0
   28.7330  -24.4813    0.0000 Cl  0  0
  1  3  2  0
  1  7  1  0
  2  4  2  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5  7  2  0
  5 11  1  0
  6  8  2  0
  6 12  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
  5 13  1  0
  3 14  1  0
  6 15  1  0
  4 16  1  0
M  END
> <Source_Id>
C14199

> <Synonyms>
2,2',5,5'-Tetrachlorobiphenyl
 2,2',5,5'-TCB

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',5,5'-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(Cl)c(c1)c2cc(Cl)ccc2Cl

> <MMDid>
9951

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   23.0776  -24.2130    0.0000 C   0  0
   25.5024  -24.2130    0.0000 C   0  0
   23.0776  -25.6130    0.0000 C   0  0
   25.5024  -25.6130    0.0000 C   0  0
   24.2900  -23.5130    0.0000 C   0  0
   24.2900  -26.3130    0.0000 C   0  0
   24.2900  -20.7130    0.0000 C   0  0
   25.6900  -22.1130    0.0000 C   0  0
   22.8900  -22.1130    0.0000 C   0  0
   24.2900  -22.1130    0.0000 C   0  0
   24.2900  -27.7130    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5 10  1  0
  6 11  1  0
  7 10  1  0
  8 10  1  0
  9 10  1  0
M  END
> <Source_Id>
C14200

> <Synonyms>
4-tert-Butylphenol
 Butylphen

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-tert-Butylphenol

> <Canonical_Smiles>
CC(C)(C)c1ccc(O)cc1

> <MMDid>
9952

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   25.1302  -22.5892    0.0000 C   0  0
   24.0452  -26.1307    0.0000 C   0  0
   27.6042  -23.9006    0.0000 C   0  0
   21.5712  -24.8193    0.0000 C   0  0
   25.1108  -23.9882    0.0000 C   0  0
   24.0645  -24.7316    0.0000 C   0  0
   26.3166  -21.8458    0.0000 C   0  0
   22.8588  -26.8741    0.0000 C   0  0
   26.4178  -24.6440    0.0000 C   0  0
   22.7576  -24.0759    0.0000 C   0  0
   27.5535  -22.5015    0.0000 C   0  0
   21.5518  -26.2183    0.0000 C   0  0
   25.2823  -26.8273    0.0000 Cl  0  0
   20.3559  -24.1357    0.0000 Cl  0  0
   20.3474  -26.9498    0.0000 Cl  0  0
   23.9188  -21.9078    0.0000 Cl  0  0
   28.7731  -21.7376    0.0000 Cl  0  0
   28.8097  -24.5392    0.0000 Cl  0  0
  1  5  2  0
  1  7  1  0
  2  6  2  0
  2  8  1  0
  3  9  2  0
  3 11  1  0
  4 10  2  0
  4 12  1  0
  5  6  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  2 13  1  0
  4 14  1  0
 12 15  1  0
  1 16  1  0
 11 17  1  0
  3 18  1  0
M  END
> <Source_Id>
C14201

> <Synonyms>
2,2',4,4',5,5'-Hexachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',4,4',5,5'-Hexachlorobiphenyl

> <Canonical_Smiles>
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl

> <MMDid>
9953

> <Molecular_Formula>
C12H4Cl6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.84441626

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.3845  -24.3975    0.0000 C   0  0
   22.5771  -26.5089    0.0000 C   0  0
   27.4530  -23.7549    0.0000 C   0  0
   26.2605  -21.6435    0.0000 C   0  0
   21.3713  -25.7975    0.0000 C   0  0
   27.4663  -22.3550    0.0000 C   0  0
   22.6035  -23.7090    0.0000 C   0  0
   23.7961  -25.8204    0.0000 C   0  0
   26.2341  -24.4434    0.0000 C   0  0
   25.0415  -22.3320    0.0000 C   0  0
   23.8093  -24.4205    0.0000 C   0  0
   25.0283  -23.7320    0.0000 C   0  0
   20.1523  -26.4860    0.0000 Cl  0  0
   28.6853  -21.6665    0.0000 Cl  0  0
   22.6168  -22.3091    0.0000 Cl  0  0
   25.0018  -26.5318    0.0000 Cl  0  0
   26.2208  -25.8433    0.0000 Cl  0  0
   23.8358  -21.6206    0.0000 Cl  0  0
  1  5  2  0
  1  7  1  0
  2  5  1  0
  2  8  2  0
  3  6  2  0
  3  9  1  0
  4  6  1  0
  4 10  2  0
  5 13  1  0
  6 14  1  0
  7 11  2  0
  7 15  1  0
  8 11  1  0
  8 16  1  0
  9 12  2  0
  9 17  1  0
 10 12  1  0
 10 18  1  0
 11 12  1  0
M  END
> <Source_Id>
C14202

> <Synonyms>
2,2',4,4',6,6'-Hexachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',4,4',6,6'-Hexachlorobiphenyl

> <Canonical_Smiles>
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl

> <MMDid>
9954

> <Molecular_Formula>
C12H4Cl6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.84441626

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   18.0246  -18.7976    0.0000 C   0  0
   19.2172  -20.9090    0.0000 C   0  0
   24.0931  -18.1550    0.0000 C   0  0
   22.9006  -16.0436    0.0000 C   0  0
   18.0114  -20.1976    0.0000 C   0  0
   24.1064  -16.7551    0.0000 C   0  0
   19.2436  -18.1091    0.0000 C   0  0
   20.4362  -20.2205    0.0000 C   0  0
   22.8742  -18.8435    0.0000 C   0  0
   21.6816  -16.7321    0.0000 C   0  0
   20.4494  -18.8206    0.0000 C   0  0
   21.6684  -18.1321    0.0000 C   0  0
   21.6419  -20.9319    0.0000 Cl  0  0
   20.4759  -15.5307    0.0000 Cl  0  0
   22.9141  -14.6302    0.0000 Cl  0  0
   25.2783  -18.8540    0.0000 Cl  0  0
   19.2733  -22.3292    0.0000 Cl  0  0
   16.8082  -18.0794    0.0000 Cl  0  0
   19.2568  -16.7300    0.0000 O   0  0
  1  5  2  0
  1  7  1  0
  2  5  1  0
  2  8  2  0
  3  6  2  0
  3  9  1  0
  4  6  1  0
  4 10  2  0
  7 11  2  0
  8 11  1  0
  8 13  1  0
  9 12  2  0
 10 12  1  0
 10 14  1  0
 11 12  1  0
  4 15  1  0
  3 16  1  0
  2 17  1  0
  1 18  1  0
  7 19  1  0
M  END
> <Source_Id>
C14203

> <Synonyms>
2,2',3,3',5,5'-Hexachloro-6-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,3',5,5'-Hexachloro-6-biphenylol

> <Canonical_Smiles>
Oc1c(Cl)cc(Cl)c(Cl)c1c2cc(Cl)cc(Cl)c2Cl

> <MMDid>
9955

> <Molecular_Formula>
C12H4Cl6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.83933126

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   21.7000  -19.6700    0.0000 C   0  0
   22.8900  -18.9700    0.0000 C   0  0
   20.5100  -17.5700    0.0000 C   0  0
   20.5100  -18.9700    0.0000 C   0  0
   22.8900  -17.5700    0.0000 C   0  0
   21.7000  -16.8700    0.0000 C   0  0
   21.7000  -15.4700    0.0000 C   0  0
   19.2500  -19.6700    0.0000 N   0  0
   24.1500  -16.8700    0.0000 N   0  3
   25.3400  -17.5700    0.0000 O   0  5
   24.1500  -15.4700    0.0000 O   0  0
   21.7000  -14.0700    0.0000 F   0  0
   20.3000  -15.4700    0.0000 F   0  0
   23.1000  -15.4700    0.0000 F   0  0
   18.0493  -18.9501    0.0000 C   0  0
   16.8254  -19.6300    0.0000 C   0  0
   15.5926  -18.8913    0.0000 C   0  0
   15.3324  -20.6500    0.0000 O   0  0
   16.8042  -21.3807    0.0000 C   0  0
   18.0722  -17.5701    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  4  2  0
  3  6  1  0
  4  8  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  9 10  1  0
  9 11  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
M  CHG  2   9   1  10  -1
M  END
> <Source_Id>
C14204

> <Synonyms>
Hydroxyflutamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxyflutamide

> <Canonical_Smiles>
CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]

> <MMDid>
9956

> <Molecular_Formula>
C11H11F3N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.0670926

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   15.0500  -18.9700    0.0000 C   0  0
   15.0500  -20.3700    0.0000 C   0  0
   16.2624  -21.0700    0.0000 C   0  0
   17.4749  -20.3700    0.0000 C   0  0
   17.4749  -18.9700    0.0000 C   0  0
   16.2624  -18.2700    0.0000 C   0  0
   18.7124  -18.2700    0.0000 C   0  0
   19.9249  -18.9700    0.0000 C   0  0
   21.1373  -18.2700    0.0000 C   0  0
   22.7697  -18.7600    0.0000 C   0  0
   17.9200  -17.0800    0.0000 C   0  0
   19.3900  -17.0800    0.0000 C   0  0
   21.7700  -17.0100    0.0000 C   0  0
   21.7000  -20.0900    0.0000 C   0  0
   13.8376  -21.0700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
  2 15  1  0
M  END
> <Source_Id>
C14205

> <Synonyms>
4-tert-Octylphenol
 4-t-Octylphenol
 4-(1,1,3,3-Tetramethylbutyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-tert-Octylphenol

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(O)cc1

> <MMDid>
9957

> <Molecular_Formula>
C14H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.167065

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   19.2626  -17.3359    0.0000 C   0  0
   20.4544  -15.2241    0.0000 C   0  0
   18.0296  -15.2479    0.0000 C   0  0
   20.4681  -16.6241    0.0000 C   0  0
   18.0433  -16.6478    0.0000 C   0  0
   19.2352  -14.5360    0.0000 C   0  0
   21.6873  -17.3122    0.0000 N   0  0
   16.8378  -17.3596    0.0000 Cl  0  0
   19.2215  -13.1361    0.0000 Cl  0  0
   22.9120  -16.5893    0.0000 C   0  0
   24.1146  -17.2684    0.0000 O   0  0
   22.8986  -15.1900    0.0000 O   0  0
   24.0800  -18.6900    0.0000 C   0  0
   23.0609  -19.7103    0.0000 C   0  0
   25.2750  -19.4193    0.0000 C   0  0
   24.7800  -20.8600    0.0000 C   0  0
   26.5124  -18.7447    0.0000 C   0  0
   21.7172  -19.1854    0.0000 O   0  0
   23.0266  -21.3500    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  4  1  0
  2  6  2  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  2  0
 14 18  2  0
 14 19  1  0
M  END
> <Source_Id>
C14206

> <Synonyms>
M1
 2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
M1

> <Canonical_Smiles>
CC(OC(=O)Nc1cc(Cl)cc(Cl)c1)(C=C)C(=O)O

> <MMDid>
9958

> <Molecular_Formula>
C12H11Cl2NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.00651442

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   20.0854  -18.1745    0.0000 C   0  0
   21.2242  -16.1567    0.0000 C   0  0
   18.9073  -16.1794    0.0000 C   0  0
   21.2373  -17.4944    0.0000 C   0  0
   18.9204  -17.5170    0.0000 C   0  0
   20.0593  -15.4992    0.0000 C   0  0
   22.4022  -18.1518    0.0000 N   0  0
   17.5585  -18.3371    0.0000 Cl  0  0
   20.1162  -14.1616    0.0000 Cl  0  0
   23.5725  -17.4611    0.0000 C   0  0
   24.7215  -18.1100    0.0000 C   0  0
   23.5596  -16.1241    0.0000 O   0  0
   25.9100  -17.4088    0.0000 C   0  0
   23.3100  -19.5300    0.0000 C   0  0
   25.9700  -19.3900    0.0000 O   0  0
   27.1303  -18.0981    0.0000 C   0  0
  1  4  2  0
  1  5  1  0
  2  4  1  0
  2  6  2  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 11 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C14207

> <Synonyms>
M2
 N-(3,5-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide
 3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
M2

> <Canonical_Smiles>
CC(O)(C=C)C(=O)Nc1cc(Cl)cc(Cl)c1

> <MMDid>
9959

> <Molecular_Formula>
C11H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.01668442

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   24.2310  -18.8312    0.0000 C   0  0  2  0  0  0
   24.2310  -17.5327    0.0000 C   0  0  1  0  0  0
   23.1065  -19.4805    0.0000 C   0  0  1  0  0  0
   23.1065  -16.8833    0.0000 C   0  0
   24.2310  -15.8357    0.0000 C   0  0
   21.9818  -18.8312    0.0000 C   0  0
   23.1273  -20.8330    0.0000 C   0  0
   21.9818  -17.5327    0.0000 C   0  0
   20.8001  -19.4894    0.0000 C   0  0
   21.9611  -21.5183    0.0000 C   0  0
   20.7897  -20.8421    0.0000 C   0  0
   19.5966  -18.7569    0.0000 C   0  0
   19.5750  -21.5559    0.0000 C   0  0
   18.3656  -19.4425    0.0000 C   0  0
   18.3547  -20.8514    0.0000 C   0  0
   17.2277  -21.4964    0.0000 O   0  0
   26.5311  -18.8312    0.0000 C   0  0
   26.5311  -17.5327    0.0000 C   0  0
   25.3811  -16.8687    0.0000 C   0  0  2  0  0  0
   25.3865  -15.5313    0.0000 C   0  0
   26.5392  -14.8720    0.0000 C   0  0
   24.8368  -14.5307    0.0000 O   0  0
   27.6664  -15.5291    0.0000 C   0  0
   26.7144  -16.8591    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  1  6
  4  8  1  0
  6  9  2  0
  6  8  1  0
  7 10  1  0
  9 11  1  0
  9 12  1  0
 10 11  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  1
 17 18  1  0
 18 19  1  0
  2 19  1  0
 19 20  1  1
 20 21  1  0
 20 22  2  0
 21 23  1  0
 19 24  1  6
M  END
> <Source_Id>
C14208

> <Synonyms>
Promegestone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Promegestone

> <Canonical_Smiles>
CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C

> <MMDid>
9960

> <Molecular_Formula>
C22H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.22458

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   25.0339  -23.1690    0.0000 C   0  0  1  0  0  0
   23.8866  -23.8279    0.0000 C   0  0  1  0  0  0
   25.0395  -21.8513    0.0000 C   0  0  2  0  0  0
   27.3793  -23.1973    0.0000 C   0  0
   22.7450  -23.1518    0.0000 C   0  0  1  0  0  0
   23.8866  -25.1511    0.0000 C   0  0
   23.9094  -21.1810    0.0000 C   0  0
   26.1925  -21.2037    0.0000 C   0  0  2  0  0  0
   25.0339  -20.3919    0.0000 C   0  0
   27.3983  -21.8796    0.0000 C   0  0
   21.5920  -23.8165    0.0000 C   0  0
   22.7563  -21.8341    0.0000 C   0  0
   22.7336  -25.8043    0.0000 C   0  0
   26.1869  -19.6029    0.0000 O   0  0
   21.5864  -25.1397    0.0000 C   0  0
   20.4448  -23.1518    0.0000 C   0  0
   20.4448  -25.7985    0.0000 C   0  0
   19.2352  -23.8165    0.0000 C   0  0
   19.2276  -25.1397    0.0000 C   0  0
   18.1444  -25.7985    0.0000 O   0  0
   20.4637  -27.1719    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 17 21  1  0
M  END
> <Source_Id>
C14209
LMST02010028

> <Synonyms>
4-Hydroxyestradiol-17beta
 4-OH-Estradiol
LMST02010028

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyestradiol-17beta

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
9961

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   25.0051  -23.8481    0.0000 C   0  0  1  0  0  0
   23.8591  -24.5063    0.0000 C   0  0  1  0  0  0
   25.0106  -22.5320    0.0000 C   0  0  2  0  0  0
   27.3477  -23.8764    0.0000 C   0  0
   22.7188  -23.8310    0.0000 C   0  0  1  0  0  0
   23.8591  -25.8279    0.0000 C   0  0
   23.8819  -21.8625    0.0000 C   0  0
   26.1623  -21.8851    0.0000 C   0  0  2  0  0  0
   25.0051  -21.0743    0.0000 C   0  0
   27.3667  -22.5602    0.0000 C   0  0
   21.5672  -24.4949    0.0000 C   0  0  2  0  0  0
   22.7301  -22.5148    0.0000 C   0  0
   22.7074  -26.4804    0.0000 C   0  0
   26.1567  -20.2862    0.0000 O   0  0
   21.5616  -25.8165    0.0000 C   0  0
   20.4213  -23.8310    0.0000 C   0  0
   20.4213  -26.4746    0.0000 C   0  0
   19.2131  -24.4949    0.0000 C   0  0
   19.2055  -25.8165    0.0000 C   0  0  2  0  0  0
   18.1236  -26.4746    0.0000 O   0  0
   21.5352  -23.0800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  1  0
 11 16  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  1
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 11 21  1  1
M  END
> <Source_Id>
C14210
DB01526

> <Synonyms>
4-Androstenediol
 Androst-4-ene-3beta,17beta-diol
4-Androstenediol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Androstenediol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
9962

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   17.8709  -18.9739    0.0000 C   0  0
   17.8370  -17.5329    0.0000 C   0  0
   19.0768  -19.6460    0.0000 C   0  0
   19.0445  -16.8244    0.0000 C   0  0
   20.2843  -18.9376    0.0000 C   0  0
   20.2859  -17.5569    0.0000 C   0  0
   21.5124  -16.8700    0.0000 C   0  0
   22.7249  -17.5700    0.0000 O   0  0
   23.9373  -16.8700    0.0000 C   0  0
   21.5124  -19.6700    0.0000 C   0  0
   22.7249  -18.9700    0.0000 O   0  0
   23.9373  -19.6700    0.0000 C   0  0
   25.1497  -18.9700    0.0000 C   0  0
   26.3622  -19.6700    0.0000 C   0  0
   27.5746  -18.9700    0.0000 C   0  0
   21.5216  -15.4704    0.0000 O   0  0
   21.5025  -21.0699    0.0000 O   0  0
   23.9373  -15.4700    0.0000 C   0  0
   25.1518  -14.7688    0.0000 C   0  0
   25.1518  -13.3688    0.0000 C   0  0
   23.9393  -12.6688    0.0000 C   0  0
   22.7249  -13.3700    0.0000 C   0  0
   22.7249  -14.7700    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  2  0
 10 17  2  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
M  END
> <Source_Id>
C14211

> <Synonyms>
Butylbenzyl phthalate
 Butyl phenylmethyl 1,2-benzenedicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butylbenzyl phthalate

> <Canonical_Smiles>
CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2

> <MMDid>
9963

> <Molecular_Formula>
C19H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.13616

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
   18.5156  -16.9897    0.0000 C   0  0
   18.5156  -18.3933    0.0000 C   0  0
   19.7311  -19.0951    0.0000 C   0  0
   20.9467  -18.3933    0.0000 C   0  0
   20.9467  -16.9897    0.0000 C   0  0
   19.7311  -16.2879    0.0000 C   0  0
   17.3001  -19.0951    0.0000 C   0  0
   17.3001  -20.4987    0.0000 C   0  0
   18.5156  -21.2005    0.0000 C   0  0
   19.7311  -20.4987    0.0000 C   0  0
   22.1809  -19.1061    0.0000 C   0  0
   22.1806  -20.4986    0.0000 C   0  0
   23.3960  -21.2007    0.0000 C   0  0
   24.6117  -20.4992    0.0000 C   0  0
   24.6120  -19.1067    0.0000 C   0  0
   23.3966  -18.4046    0.0000 C   0  0
   22.1809  -16.2769    0.0000 C   0  0
   23.3892  -16.9744    0.0000 C   0  0
   24.6046  -16.2725    0.0000 C   0  0
   24.6046  -14.8689    0.0000 C   0  0
   23.3963  -14.1715    0.0000 C   0  0
   22.1808  -14.8733    0.0000 C   0  0
   25.8367  -21.2005    0.0000 O   0  0
   27.0523  -20.4987    0.0000 C   0  0
   28.2678  -21.2005    0.0000 C   0  0
   29.4833  -20.4987    0.0000 N   0  0
   30.6040  -21.3168    0.0000 C   0  0
   31.7246  -20.5020    0.0000 C   0  0
   31.2961  -19.1845    0.0000 C   0  0
   29.9106  -19.1849    0.0000 C   0  0
   16.1015  -21.1908    0.0000 O   0  0
   14.9111  -20.5036    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 30  1  0
  8 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C14212

> <Synonyms>
Nafoxidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nafoxidine

> <Canonical_Smiles>
COc1ccc2C(=C(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4

> <MMDid>
9964

> <Molecular_Formula>
C29H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.235479

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   24.0076  -17.3430    0.0000 C   0  0
   21.5828  -17.3603    0.0000 C   0  0
   20.3853  -19.4690    0.0000 C   0  0
   21.6129  -21.5602    0.0000 C   0  0
   23.9975  -15.9430    0.0000 C   0  0
   21.5728  -15.9604    0.0000 C   0  0
   19.1780  -20.1776    0.0000 C   0  0
   20.4054  -22.2689    0.0000 C   0  0
   24.0376  -21.5429    0.0000 C   0  0
   25.2350  -19.4342    0.0000 C   0  0
   25.2550  -22.2342    0.0000 C   0  0
   26.4525  -20.1255    0.0000 C   0  0
   22.8002  -18.0516    0.0000 C   0  0
   21.6029  -20.1603    0.0000 C   0  0
   22.7802  -15.2517    0.0000 C   0  0
   19.1880  -21.5776    0.0000 C   0  0
   24.0276  -20.1429    0.0000 C   0  0
   26.4625  -21.5255    0.0000 C   0  0
   22.8102  -19.4516    0.0000 C   0  0
   22.7701  -13.8517    0.0000 O   0  0
   17.9807  -22.2863    0.0000 O   0  0
   27.6799  -22.2168    0.0000 O   0  0
  1  5  2  0
  1 13  1  0
  2  6  1  0
  2 13  2  0
  3  7  2  0
  3 14  1  0
  4  8  1  0
  4 14  2  0
  5 15  1  0
  6 15  2  0
  7 16  1  0
  8 16  2  0
  9 11  2  0
  9 17  1  0
 10 12  2  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 19  2  0
 18 22  2  0
M  END
> <Source_Id>
C14213

> <Synonyms>
Aurin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aurin

> <Canonical_Smiles>
Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3

> <MMDid>
9965

> <Molecular_Formula>
C19H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.094295

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   18.7918  -17.2781    0.0000 C   0  0
   18.7929  -18.6683    0.0000 C   0  0
   19.9950  -16.5821    0.0000 C   0  0
   19.9973  -19.3625    0.0000 C   0  0
   21.1995  -17.2761    0.0000 C   0  0
   21.2007  -18.6663    0.0000 C   0  0
   22.4029  -16.5802    0.0000 C   0  0
   22.4052  -19.3604    0.0000 C   0  0
   23.6073  -17.2743    0.0000 O   0  0
   23.6084  -18.6644    0.0000 O   0  0
   24.8001  -16.5840    0.0000 C   0  0
   26.0152  -17.2843    0.0000 C   0  0
   24.7816  -19.3402    0.0000 C   0  0
   25.9719  -18.6514    0.0000 C   0  0
   22.4018  -15.1654    0.0000 O   0  0
   22.4061  -20.9345    0.0000 O   0  0
   27.2430  -16.5739    0.0000 C   0  0
   27.1700  -19.3411    0.0000 C   0  0
   28.3831  -18.6388    0.0000 C   0  0
   28.4531  -17.2711    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 12 17  1  0
 14 18  1  0
 18 19  1  0
 17 20  1  0
M  END
> <Source_Id>
C14214

> <Synonyms>
Dibutyl phthalate
 Di-n-butyl phthalate
 Dibutyl 1,2-benzenedicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibutyl phthalate

> <Canonical_Smiles>
CCCCOC(=O)c1ccccc1C(=O)OCCCC

> <MMDid>
9966

> <Molecular_Formula>
C16H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.15181

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   27.0559  -18.7723    0.0000 C   0  0
   27.0622  -17.3722    0.0000 C   0  0
   25.8403  -19.4668    0.0000 C   0  0
   25.8530  -16.6668    0.0000 C   0  0
   24.6310  -18.7612    0.0000 C   0  0
   20.9906  -19.4447    0.0000 C   0  0
   22.2062  -18.7502    0.0000 C   0  0
   19.7878  -17.3393    0.0000 C   0  0
   24.6374  -17.3613    0.0000 C   0  0
   19.7814  -18.7392    0.0000 C   0  0
   22.2126  -17.3503    0.0000 C   0  0
   21.0034  -16.6448    0.0000 C   0  0
   23.4282  -16.6558    0.0000 C   0  0
   18.5658  -19.4337    0.0000 O   0  0
   23.4346  -15.2558    0.0000 O   0  0
   23.4075  -19.4512    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6  7  2  0
  6 10  1  0
  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 12  2  0
 11 13  1  0
 13 15  2  0
  7 16  1  0
M  END
> <Source_Id>
C14215

> <Synonyms>
2,4-Dihydroxybenzophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dihydroxybenzophenone

> <Canonical_Smiles>
Oc1ccc(C(=O)c2ccccc2)c(O)c1

> <MMDid>
9967

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   22.4000  -17.1336    0.0000 S   0  0
   23.6122  -17.8446    0.0000 C   0  0
   21.1936  -17.8387    0.0000 C   0  0
   21.3976  -16.1428    0.0000 O   0  0
   23.3908  -16.1428    0.0000 O   0  0
   24.8245  -17.1395    0.0000 C   0  0
   23.6122  -19.2434    0.0000 C   0  0
   19.9814  -17.1336    0.0000 C   0  0
   21.1936  -19.2375    0.0000 C   0  0
   26.0250  -17.8387    0.0000 C   0  0
   24.8245  -19.9368    0.0000 C   0  0
   18.7633  -17.8387    0.0000 C   0  0
   19.9814  -19.9368    0.0000 C   0  0
   26.0367  -19.2434    0.0000 C   0  0
   18.7633  -19.2375    0.0000 C   0  0
   27.2374  -19.9485    0.0000 O   0  0
   17.5569  -19.9368    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 12 15  2  0
 14 16  1  0
 15 17  1  0
 11 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14216

> <Synonyms>
4,4'-Sulfonyldiphenol
 Bisphenol S
 1,1'-Sulfonylbis(4-hydroxybenzene)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Sulfonyldiphenol

> <Canonical_Smiles>
Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2

> <MMDid>
9968

> <Molecular_Formula>
C12H10O4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.029981

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   19.1128  -17.5747    0.0000 C   0  0
   19.1137  -16.1394    0.0000 C   0  0
   20.3609  -18.2835    0.0000 C   0  0
   23.9807  -16.1711    0.0000 C   0  0
   22.7877  -15.4814    0.0000 C   0  0
   22.7860  -18.2373    0.0000 C   0  0
   23.9799  -17.5491    0.0000 C   0  0
   20.3627  -15.4321    0.0000 C   0  0
   21.5931  -17.5476    0.0000 C   0  0
   21.5940  -16.1697    0.0000 C   0  0
   22.7882  -14.0704    0.0000 C   0  0
   17.9026  -18.2786    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  8  1  0
  3  9  2  0
  4  5  2  0
  4  7  1  0
  5 10  1  0
  6  7  2  0
  6  9  1  0
  8 10  2  0
  9 10  1  0
  5 11  1  0
  1 12  1  0
M  END
> <Source_Id>
C14217

> <Synonyms>
1,6-Dimethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-Dimethylnaphthalene

> <Canonical_Smiles>
Cc1ccc2c(C)cccc2c1

> <MMDid>
9969

> <Molecular_Formula>
C12H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.0939

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   18.1342  -17.7100    0.0000 C   0  0
   19.3466  -18.4100    0.0000 C   0  0
   20.5590  -17.7100    0.0000 C   0  0
   21.7713  -18.4100    0.0000 C   0  0
   22.9839  -17.7100    0.0000 C   0  0
   24.1963  -18.4100    0.0000 C   0  0
   25.4087  -17.7100    0.0000 C   0  0
   26.6210  -18.4100    0.0000 C   0  0
   16.9216  -18.4100    0.0000 O   0  0
   27.8336  -17.7100    0.0000 O   0  0
  1  9  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
M  END
> <Source_Id>
C14218

> <Synonyms>
Octane-1,8-diol
 1,8-Octanediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Octane-1,8-diol

> <Canonical_Smiles>
OCCCCCCCCO

> <MMDid>
9970

> <Molecular_Formula>
C8H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.13068

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   20.5800  -19.4600    0.0000 C   0  0
   21.7700  -20.1600    0.0000 C   0  0
   20.5800  -18.0600    0.0000 C   0  0
   23.0300  -19.4600    0.0000 C   0  0
   21.7700  -17.3600    0.0000 C   0  0
   23.0300  -18.0600    0.0000 C   0  0
   21.7700  -15.9600    0.0000 O   0  0
   24.2200  -17.3600    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source_Id>
C14219
DB03110

> <Synonyms>
2-Chlorophenol
 2-Chloro-1-hydroxybenzene
2-Chlorophenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Chlorophenol

> <Canonical_Smiles>
Oc1ccccc1Cl

> <MMDid>
9971

> <Molecular_Formula>
C6H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.00289271

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   26.6465  -19.4797    0.0000 C   0  0
   26.6528  -18.0790    0.0000 C   0  0
   25.4304  -20.1744    0.0000 C   0  0
   25.4431  -17.3733    0.0000 C   0  0
   24.2207  -19.4686    0.0000 C   0  0
   20.5788  -20.1523    0.0000 C   0  0
   21.7949  -19.4576    0.0000 C   0  0
   19.3756  -18.0461    0.0000 C   0  0
   24.2271  -18.0681    0.0000 C   0  0
   19.3692  -19.4465    0.0000 C   0  0
   21.8013  -18.0571    0.0000 C   0  0
   20.5916  -17.3513    0.0000 C   0  0
   23.0174  -17.3623    0.0000 C   0  0
   18.1531  -20.1413    0.0000 O   0  0
   23.0238  -15.9618    0.0000 O   0  0
   27.8644  -20.1904    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6  7  2  0
  6 10  1  0
  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 12  2  0
 11 13  1  0
 13 15  2  0
  1 16  1  0
M  END
> <Source_Id>
C14220

> <Synonyms>
4,4'-Dihydroxybenzophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dihydroxybenzophenone

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)c2ccc(O)cc2

> <MMDid>
9972

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   27.2413  -15.6157    0.0000 C   0  0
   27.2413  -16.9463    0.0000 C   0  0
   25.9808  -14.9155    0.0000 C   0  0
   26.0508  -17.7166    0.0000 C   0  0
   24.7903  -15.6157    0.0000 C   0  0
   18.7677  -17.8567    0.0000 C   0  0
   20.0282  -17.0864    0.0000 C   0  0
   20.0983  -19.9575    0.0000 C   0  0
   23.6698  -19.1172    0.0000 C   0  0
   24.7903  -17.0864    0.0000 C   0  0
   18.7677  -19.2573    0.0000 C   0  0
   21.2888  -17.7866    0.0000 C   0  0
   21.2888  -19.1872    0.0000 C   0  0
   22.4794  -19.8875    0.0000 C   0  0
   23.6698  -17.7866    0.0000 C   0  0
   17.6473  -20.0276    0.0000 O   0  0
   22.5494  -21.2181    0.0000 O   0  0
   22.4093  -17.0864    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 11  1  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 14 17  2  0
 15 18  1  0
M  END
> <Source_Id>
C14221

> <Synonyms>
6-Hydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxyflavanone

> <Canonical_Smiles>
Oc1ccc2OC(CC(=O)c2c1)c3ccccc3

> <MMDid>
9973

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   26.6762  -16.3066    0.0000 C   0  0
   18.2322  -19.7748    0.0000 C   0  0
   26.6762  -17.7088    0.0000 C   0  0
   18.1735  -18.3144    0.0000 C   0  0
   25.4567  -15.6150    0.0000 C   0  0
   19.4269  -20.5050    0.0000 C   0  0
   25.4567  -18.4004    0.0000 C   0  0
   19.4493  -17.6037    0.0000 C   0  0
   23.0876  -15.6616    0.0000 C   0  0
   21.9003  -20.4661    0.0000 C   0  0
   21.9219  -16.3346    0.0000 C   0  0
   23.1093  -19.7558    0.0000 C   0  0
   24.2533  -16.3346    0.0000 C   0  0
   20.6862  -19.7651    0.0000 C   0  0
   24.2533  -17.6807    0.0000 C   0  0
   20.6970  -18.3630    0.0000 C   0  0
   23.0876  -18.3537    0.0000 C   0  0
   21.9219  -17.6807    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 13  2  0
  6 14  2  0
  7 15  2  0
  8 16  2  0
  9 11  2  0
  9 13  1  0
 10 12  2  0
 10 14  1  0
 11 18  1  0
 12 17  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
M  END
> <Source_Id>
C14222

> <Synonyms>
Chrysene
 1,2-Benzophenanthrene
 Benz[a]phenanthrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chrysene

> <Canonical_Smiles>
c1ccc2c(c1)ccc3c4ccccc4ccc23

> <MMDid>
9974

> <Molecular_Formula>
C18H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.0939

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   28.6325  -17.2935    0.0000 C   0  0
   28.6325  -18.6938    0.0000 C   0  0
   29.8452  -19.3939    0.0000 C   0  0
   31.0579  -18.6938    0.0000 C   0  0
   31.0579  -17.2935    0.0000 C   0  0
   29.8452  -16.5934    0.0000 C   0  0
   33.4832  -18.6938    0.0000 C   0  0
   33.4832  -17.2935    0.0000 C   0  0
   32.2705  -16.5934    0.0000 C   0  0
   34.6959  -19.3939    0.0000 C   0  0
   35.9085  -18.6938    0.0000 C   0  0
   35.9085  -17.2935    0.0000 C   0  0
   34.6959  -16.5934    0.0000 C   0  0
   32.2705  -15.1931    0.0000 C   0  0
   33.4853  -14.4918    0.0000 C   0  0
   33.4853  -13.0915    0.0000 C   0  0
   32.2725  -12.3914    0.0000 C   0  0
   31.0579  -13.0927    0.0000 C   0  0
   31.0579  -14.4930    0.0000 C   0  0
   27.4199  -19.3939    0.0000 O   0  0
   37.1253  -19.3962    0.0000 O   0  0
   34.8855  -14.4918    0.0000 C   0  0
   35.5805  -15.6959    0.0000 O   0  0
   35.5796  -13.2896    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  2 20  1  0
 11 21  1  0
 15 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Source_Id>
C14223

> <Synonyms>
Phenolphthalin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenolphthalin

> <Canonical_Smiles>
OC(=O)c1ccccc1C(c2ccc(O)cc2)c3ccc(O)cc3

> <MMDid>
9975

> <Molecular_Formula>
C20H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.10486

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   19.1007  -20.2989    0.0000 C   0  0
   20.3117  -21.0014    0.0000 C   0  0
   19.1036  -18.8989    0.0000 C   0  0
   21.5255  -20.3040    0.0000 C   0  0
   20.3175  -18.2014    0.0000 C   0  0
   23.9533  -18.9091    0.0000 C   0  0
   22.7452  -16.8065    0.0000 C   0  0
   25.1672  -18.2116    0.0000 C   0  0
   23.9591  -16.1091    0.0000 C   0  0
   21.5285  -18.9040    0.0000 C   0  0
   22.7424  -18.2066    0.0000 C   0  0
   25.1701  -16.8117    0.0000 C   0  0
   26.3840  -16.1142    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  8  2  0
  6 11  1  0
  7  9  1  0
  7 11  2  0
  8 12  1  0
  9 12  2  0
 10 11  1  0
 12 13  1  0
M  END
> <Source_Id>
C14224

> <Synonyms>
4-Hydroxybiphenyl
 4-Phenylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxybiphenyl

> <Canonical_Smiles>
Oc1ccc(cc1)c2ccccc2

> <MMDid>
9976

> <Molecular_Formula>
C12H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.073165

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.7856  -17.7202    0.0000 C   0  0
   18.7777  -19.1202    0.0000 C   0  0
   19.9890  -19.8272    0.0000 C   0  0
   21.2013  -19.1341    0.0000 C   0  0
   21.2092  -17.7341    0.0000 C   0  0
   20.0051  -17.0272    0.0000 C   0  0
   17.5616  -19.8139    0.0000 O   0  0
   22.4261  -17.0421    0.0000 C   0  0
   23.6340  -17.7499    0.0000 C   0  0
   21.2050  -16.3368    0.0000 C   0  0
   23.6303  -16.3299    0.0000 C   0  0
   23.6910  -19.1433    0.0000 C   0  0
   24.8287  -19.8511    0.0000 C   0  0
   26.0458  -19.1591    0.0000 C   0  0
   26.0548  -17.7591    0.0000 C   0  0
   24.8469  -17.0513    0.0000 C   0  0
   27.2535  -19.8669    0.0000 O   0  0
   23.6600  -14.9100    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
 11 18  1  0
M  END
> <Source_Id>
C14225

> <Synonyms>
Bisphenol B
 4,4'-Dihydroxy-2,2-diphenylbutane
 2,2-Bis(4-hydroxyphenyl)butane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol B

> <Canonical_Smiles>
CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
9977

> <Molecular_Formula>
C16H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.13068

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   22.4000  -19.3200    0.0000 C   0  0
   21.2100  -17.2200    0.0000 C   0  0
   21.1400  -19.9500    0.0000 C   0  0
   19.9500  -17.9200    0.0000 C   0  0
   22.4000  -17.9200    0.0000 C   0  0
   19.9500  -19.2500    0.0000 C   0  0
   23.5900  -17.2200    0.0000 C   0  0
   18.7600  -19.9500    0.0000 O   0  0
   24.7800  -17.9200    0.0000 C   0  0
   24.6400  -16.1700    0.0000 C   0  0
   26.0400  -17.2900    0.0000 C   0  0
   22.5400  -16.1700    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  9 11  1  0
  7 12  1  0
M  END
> <Source_Id>
C14226

> <Synonyms>
p-tert-Amylphenol
 4-t-Amylphenol
 4-tert-Pentylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-tert-Amylphenol

> <Canonical_Smiles>
CCC(C)(C)c1ccc(O)cc1

> <MMDid>
9978

> <Molecular_Formula>
C11H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.120115

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
   18.7918  -17.2781    0.0000 C   0  0
   18.7929  -18.6683    0.0000 C   0  0
   19.9950  -16.5821    0.0000 C   0  0
   19.9973  -19.3625    0.0000 C   0  0
   21.1995  -17.2761    0.0000 C   0  0
   21.2007  -18.6663    0.0000 C   0  0
   22.4029  -16.5802    0.0000 C   0  0
   22.4052  -19.3604    0.0000 C   0  0
   23.6073  -17.2743    0.0000 O   0  0
   23.6084  -18.6644    0.0000 O   0  0
   24.8001  -16.5840    0.0000 C   0  0
   26.0152  -17.2843    0.0000 C   0  0
   24.7816  -19.3402    0.0000 C   0  0
   25.9719  -18.6514    0.0000 C   0  0
   22.4018  -15.1654    0.0000 O   0  0
   22.4061  -20.9345    0.0000 O   0  0
   27.2430  -16.5739    0.0000 C   0  0
   27.1700  -19.3411    0.0000 C   0  0
   28.4531  -17.2711    0.0000 C   0  0
   28.3831  -18.6388    0.0000 C   0  0
   29.6319  -16.5891    0.0000 C   0  0
   29.5634  -19.3183    0.0000 C   0  0
   30.8288  -17.2789    0.0000 C   0  0
   30.7566  -18.6273    0.0000 C   0  0
   31.9467  -19.3125    0.0000 C   0  0
   32.0142  -16.5931    0.0000 C   0  0
   33.2076  -17.2809    0.0000 C   0  0
   33.1350  -18.6244    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 12 17  1  0
 14 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 25 28  1  0
M  END
> <Source_Id>
C14227

> <Synonyms>
Di-n-octyl phthalate
 Bis(n-octyl) phthalate
 Dioctyl 1,2-benzenedicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di-n-octyl phthalate

> <Canonical_Smiles>
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

> <MMDid>
9979

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   23.0306  -19.8182    0.0000 P   0  0
   24.2417  -19.1194    0.0000 O   0  0
   21.8136  -19.1194    0.0000 O   0  0
   23.0306  -21.2157    0.0000 O   0  0
   22.0464  -20.8081    0.0000 S   0  0
   24.2417  -17.7161    0.0000 C   0  0
   20.6082  -19.8182    0.0000 C   0  0
   24.2477  -21.9203    0.0000 C   0  0
   23.0249  -17.0114    0.0000 C   0  0
   25.4530  -17.0114    0.0000 C   0  0
   23.0249  -15.6140    0.0000 C   0  0
   25.4530  -15.6140    0.0000 C   0  0
   24.2417  -14.9152    0.0000 C   0  0
   24.2417  -13.5176    0.0000 N   0  3
   23.0306  -12.8130    0.0000 O   0  0
   25.4588  -12.8130    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 13  2  0
M  CHG  2  14   1  16  -1
M  END
> <Source_Id>
C14228

> <Synonyms>
Methyl parathion
 Methylparathion

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl parathion

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
9980

> <Molecular_Formula>
C8H10NO5PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.001732

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   22.3730  -18.9394    0.0000 C   0  0
   21.1570  -19.6676    0.0000 C   0  0
   23.6080  -21.0285    0.0000 C   0  0
   23.5985  -19.6198    0.0000 C   0  0
   21.1665  -21.0763    0.0000 C   0  0
   22.3920  -21.7568    0.0000 C   0  0
   24.7836  -18.9544    0.0000 N   0  0
   22.4015  -23.1655    0.0000 Cl  0  0
   25.9917  -19.6713    0.0000 C   0  0
   27.1963  -18.9946    0.0000 C   0  0
   25.9751  -21.0700    0.0000 O   0  0
   28.4138  -19.7174    0.0000 C   0  0
   19.9458  -21.8007    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  6  2  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  5 13  1  0
M  END
> <Source_Id>
C14229

> <Synonyms>
Propanil
 DCPA
 N-(3,4-Dichlorophenyl)propanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propanil

> <Canonical_Smiles>
CCC(=O)Nc1ccc(Cl)c(Cl)c1

> <MMDid>
9981

> <Molecular_Formula>
C9H9Cl2NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.00611942

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.2465  -19.9697    0.0000 C   0  0
   18.2528  -18.5690    0.0000 C   0  0
   17.0304  -20.6644    0.0000 C   0  0
   17.0431  -17.8633    0.0000 C   0  0
   15.8207  -19.9586    0.0000 C   0  0
   12.1788  -20.6423    0.0000 C   0  0
   13.3949  -19.9476    0.0000 C   0  0
   10.9756  -18.5361    0.0000 C   0  0
   15.8271  -18.5581    0.0000 C   0  0
   10.9692  -19.9365    0.0000 C   0  0
   13.4013  -18.5471    0.0000 C   0  0
   12.1916  -17.8413    0.0000 C   0  0
   14.6174  -17.8523    0.0000 C   0  0
    9.7531  -20.6313    0.0000 O   0  0
   14.6238  -16.4518    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6  7  2  0
  6 10  1  0
  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 12  2  0
 11 13  1  0
 13 15  2  0
M  END
> <Source_Id>
C14230

> <Synonyms>
4-Hydroxybenzophenone
 (4-Hydroxyphenyl)phenylmethanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxybenzophenone

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)c2ccccc2

> <MMDid>
9982

> <Molecular_Formula>
C13H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.06808

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   24.8272  -18.1609    0.0000 C   0  0
   23.5932  -18.8443    0.0000 C   0  0
   26.0350  -18.8499    0.0000 C   0  0
   24.8305  -16.7589    0.0000 C   0  0
   22.3854  -18.1554    0.0000 C   0  0
   23.6016  -20.2464    0.0000 O   0  0
   27.2630  -18.1665    0.0000 C   0  0
   26.0358  -16.0517    0.0000 C   0  0
   21.1924  -18.8394    0.0000 C   0  0
   27.2548  -16.7583    0.0000 C   0  0
   19.9728  -18.1560    0.0000 C   0  0
   19.9761  -16.7542    0.0000 C   0  0
   18.7679  -18.8458    0.0000 C   0  0
   18.7627  -16.0592    0.0000 C   0  0
   17.4725  -18.1624    0.0000 C   0  0
   17.5343  -16.7543    0.0000 C   0  0
   16.3048  -16.0009    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 10  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14231

> <Synonyms>
4-Hydroxychalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxychalcone

> <Canonical_Smiles>
Oc1ccc(\C=C\C(=O)c2ccccc2)cc1

> <MMDid>
9983

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   25.4243  -18.0856    0.0000 C   0  0
   24.1954  -18.7662    0.0000 C   0  0
   26.6271  -18.7718    0.0000 C   0  0
   25.4276  -16.6894    0.0000 C   0  0
   22.9926  -18.0801    0.0000 C   0  0
   24.2038  -20.1625    0.0000 O   0  0
   27.8500  -18.0912    0.0000 C   0  0
   26.6279  -15.9852    0.0000 C   0  0
   21.8045  -18.7613    0.0000 C   0  0
   27.8418  -16.6888    0.0000 C   0  0
   20.5900  -18.0807    0.0000 C   0  0
   20.5933  -16.6847    0.0000 C   0  0
   19.3901  -18.7677    0.0000 C   0  0
   19.3849  -15.9926    0.0000 C   0  0
   18.1001  -18.0871    0.0000 C   0  0
   18.1616  -16.6848    0.0000 C   0  0
   29.0790  -15.9715    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 10  1  0
 15 16  1  0
 10 17  1  0
M  END
> <Source_Id>
C14232

> <Synonyms>
4'-Hydroxychalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-Hydroxychalcone

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)\C=C\c2ccccc2

> <MMDid>
9984

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   28.2064  -21.0075    0.0000 C   0  0
   28.2064  -22.4108    0.0000 C   0  0
   29.4216  -23.1124    0.0000 C   0  0
   30.6370  -22.4108    0.0000 C   0  0
   30.6370  -21.0075    0.0000 C   0  0
   29.4216  -20.3059    0.0000 C   0  0
   26.9912  -20.3059    0.0000 C   0  0
   25.7929  -20.9979    0.0000 C   0  0
   24.6027  -20.3108    0.0000 C   0  0
   24.6026  -18.9028    0.0000 C   0  0
   23.3873  -18.2013    0.0000 C   0  0
   22.1720  -18.9030    0.0000 C   0  0
   22.1722  -20.3110    0.0000 C   0  0
   23.3876  -21.0125    0.0000 C   0  0
   31.8617  -23.1182    0.0000 O   0  0
   20.9718  -18.2101    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  4 15  1  0
 12 16  1  0
M  END
> <Source_Id>
C14233

> <Synonyms>
4,4'-Dihydroxystilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dihydroxystilbene

> <Canonical_Smiles>
Oc1ccc(\C=C\c2ccc(O)cc2)cc1

> <MMDid>
9985

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   22.4356  -17.3988    0.0000 C   0  0
   22.4470  -18.7937    0.0000 C   0  0
   21.2158  -16.7043    0.0000 C   0  0
   23.6494  -16.6926    0.0000 C   0  0
   23.6611  -19.4940    0.0000 C   0  0
   21.2391  -19.4940    0.0000 C   0  0
   20.0017  -17.3988    0.0000 C   0  0
   21.2158  -15.2979    0.0000 C   0  0
   23.6611  -20.8948    0.0000 C   0  0
   24.8750  -18.7878    0.0000 C   0  0
   18.7879  -16.7043    0.0000 C   0  0
   20.0017  -14.5916    0.0000 C   0  0
   24.8809  -21.5951    0.0000 C   0  0
   26.0947  -19.4881    0.0000 C   0  0
   18.7879  -15.2979    0.0000 C   0  0
   26.0947  -20.8888    0.0000 C   0  0
   17.5681  -14.5916    0.0000 O   0  0
   27.3088  -21.5951    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 13 16  2  0
 15 17  1  0
 16 18  1  0
 12 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C14234

> <Synonyms>
Dimethylstilbestrol
 (E)-4,4'-(1,2-Dimethyl-1,2-ethenediyl)bisphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethylstilbestrol

> <Canonical_Smiles>
C\C(=C(\C)/c1ccc(O)cc1)\c2ccc(O)cc2

> <MMDid>
9986

> <Molecular_Formula>
C16H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.11503

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   18.2819  -20.3630    0.0000 C   0  0
   27.9854  -17.5770    0.0000 C   0  0
   21.7407  -14.1183    0.0000 C   0  0
   19.4933  -21.0648    0.0000 C   0  0
   18.2839  -18.9630    0.0000 C   0  0
   26.7740  -16.8753    0.0000 C   0  0
   27.9834  -18.9771    0.0000 C   0  0
   21.0389  -15.3297    0.0000 C   0  0
   23.1407  -14.1203    0.0000 C   0  0
   20.7068  -20.3665    0.0000 C   0  0
   19.4974  -18.2647    0.0000 C   0  0
   25.5605  -17.5736    0.0000 C   0  0
   26.7700  -19.6754    0.0000 C   0  0
   21.7372  -16.5432    0.0000 C   0  0
   23.8390  -15.3337    0.0000 C   0  0
   20.7088  -18.9666    0.0000 C   0  0
   25.5585  -18.9735    0.0000 C   0  0
   23.1371  -16.5452    0.0000 C   0  0
   22.4319  -20.1814    0.0000 O   0  0
   21.9223  -18.2683    0.0000 O   0  0
   24.3451  -19.6718    0.0000 O   0  0
   23.8354  -17.7586    0.0000 O   0  0
   23.1337  -18.9700    0.0000 P   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 13 17  1  0
 14 18  2  0
 15 18  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
M  END
> <Source_Id>
C14235

> <Synonyms>
Triphenyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triphenyl phosphate

> <Canonical_Smiles>
O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3

> <MMDid>
9987

> <Molecular_Formula>
C18H15O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.070797

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   29.4723  -17.1584    0.0000 C   0  0
   18.6216  -19.5544    0.0000 C   0  0
   17.3525  -17.4881    0.0000 C   0  0
   19.8146  -18.8217    0.0000 C   0  0
   18.5454  -16.7554    0.0000 C   0  0
   28.2413  -16.4917    0.0000 C   0  0
   27.0483  -17.2244    0.0000 C   0  0
   25.8173  -16.5576    0.0000 C   0  0
   24.6244  -17.2903    0.0000 C   0  0
   23.3934  -16.6236    0.0000 C   0  0
   22.2005  -17.3563    0.0000 C   0  0
   17.3905  -18.8875    0.0000 C   0  0
   19.7764  -17.4221    0.0000 C   0  0
   16.1976  -19.6202    0.0000 O   0  0
   20.9694  -16.6894    0.0000 O   0  0
  1  6  1  0
  2  4  2  0
  2 12  1  0
  3  5  1  0
  3 12  2  0
  4 13  1  0
  5 13  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 15  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14236

> <Synonyms>
4-Heptyloxyphenol
 p-n-Heptyloxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Heptyloxyphenol

> <Canonical_Smiles>
CCCCCCCOc1ccc(O)cc1

> <MMDid>
9988

> <Molecular_Formula>
C13H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.14633

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   20.5460  -20.4775    0.0000 C   0  0
   19.3419  -19.7760    0.0000 C   0  0
   21.8257  -19.7852    0.0000 C   0  0
   19.3477  -18.3823    0.0000 C   0  0
   24.1694  -19.7955    0.0000 C   0  0
   25.3847  -17.7102    0.0000 C   0  0
   25.3734  -20.4971    0.0000 C   0  0
   26.6588  -18.4118    0.0000 C   0  0
   24.1752  -18.4020    0.0000 C   0  0
   26.6527  -19.8048    0.0000 C   0  0
   21.8314  -18.3922    0.0000 C   0  0
   20.5574  -17.6905    0.0000 C   0  0
   22.9712  -17.7004    0.0000 C   0  0
   22.9768  -16.3067    0.0000 C   0  0
   24.1865  -15.6148    0.0000 Cl  0  0
   21.7728  -15.6051    0.0000 Cl  0  0
   18.0954  -20.4885    0.0000 O   0  0
   16.9212  -19.8037    0.0000 C   0  0
   27.8688  -20.5331    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 11  2  0
  4 12  2  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  9 13  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
 17 18  1  0
 10 19  1  0
M  END
> <Source_Id>
C14237

> <Synonyms>
4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol
 Monohydroxymethoxychlor olefin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol

> <Canonical_Smiles>
COc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2

> <MMDid>
9989

> <Molecular_Formula>
C15H12Cl2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.02143542

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   20.5531  -20.4848    0.0000 C   0  0
   19.3527  -19.7855    0.0000 C   0  0
   21.8289  -19.7947    0.0000 C   0  0
   19.2885  -18.3961    0.0000 C   0  0
   24.1654  -19.8049    0.0000 C   0  0
   25.3770  -17.7260    0.0000 C   0  0
   25.3658  -20.5044    0.0000 C   0  0
   26.6472  -18.4255    0.0000 C   0  0
   24.1712  -18.4157    0.0000 C   0  0
   26.6411  -19.8142    0.0000 C   0  0
   21.8346  -18.4059    0.0000 C   0  0
   20.5645  -17.7064    0.0000 C   0  0
   22.9709  -17.7162    0.0000 C   0  0
   22.9765  -16.3268    0.0000 C   0  0
   24.1825  -15.6370    0.0000 Cl  0  0
   21.7762  -15.6273    0.0000 Cl  0  0
   18.1100  -20.4958    0.0000 O   0  0
   27.8535  -20.5403    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 11  2  0
  4 12  2  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  9 13  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
 10 18  1  0
M  END
> <Source_Id>
C14238

> <Synonyms>
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene
 Dihydroxymethoxychlor olefin
 4,4'-(Dichloroethenylidene)bis[phenol]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene

> <Canonical_Smiles>
Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2

> <MMDid>
9990

> <Molecular_Formula>
C14H10Cl2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.00578542

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   24.5068  -23.8219    0.0000 C   0  0  1  0  0  0
   23.3711  -24.4742    0.0000 C   0  0  1  0  0  0
   24.5122  -22.5176    0.0000 C   0  0  2  0  0  0
   26.8980  -23.8499    0.0000 C   0  0
   22.2410  -23.8050    0.0000 C   0  0  1  0  0  0
   23.3711  -25.7839    0.0000 C   0  0
   23.3936  -21.8540    0.0000 C   0  0
   25.6536  -21.8765    0.0000 C   0  0  2  0  0  0
   24.5068  -21.0729    0.0000 C   0  0
   26.8473  -22.5456    0.0000 C   0  0
   21.0996  -24.4629    0.0000 C   0  0
   22.1825  -22.5005    0.0000 C   0  0
   22.2297  -26.4306    0.0000 C   0  0
   25.6481  -20.2919    0.0000 O   0  0
   21.0942  -25.7727    0.0000 C   0  0
   19.9640  -23.8050    0.0000 C   0  0
   19.9640  -26.4249    0.0000 C   0  0
   18.6970  -24.4629    0.0000 C   0  0
   18.7591  -25.7727    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
M  END
> <Source_Id>
C14239

> <Synonyms>
3-Deoxyestradiol
 3-Deoxy-17beta-estradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Deoxyestradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
9991

> <Molecular_Formula>
C18H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.182715

$$$$

  SciTegic01210910582D

 26 25  0  0  0  0            999 V2000
   15.7500  -17.7100    0.0000 C   0  0
   17.0100  -18.4100    0.0000 C   0  0
   14.5600  -18.4100    0.0000 C   0  0
   15.7500  -16.3100    0.0000 C   0  0
   18.2000  -17.7100    0.0000 O   0  0
   13.3700  -17.7100    0.0000 C   0  0
   14.5600  -15.6100    0.0000 C   0  0
   19.3900  -18.4100    0.0000 C   0  0
   12.1100  -18.4100    0.0000 C   0  0
   20.6500  -17.7100    0.0000 C   0  0
   19.3900  -19.8100    0.0000 O   0  0
   10.9200  -17.7100    0.0000 C   0  0
   21.8400  -18.4100    0.0000 C   0  0
   23.0300  -17.7100    0.0000 C   0  0
   24.2900  -18.4100    0.0000 C   0  0
   25.4800  -17.7100    0.0000 C   0  0
   26.6700  -18.4100    0.0000 O   0  0
   25.4800  -16.3100    0.0000 O   0  0
   27.8600  -17.7100    0.0000 C   0  0
   29.1200  -18.4100    0.0000 C   0  0
   30.3100  -17.7100    0.0000 C   0  0
   29.1200  -19.8100    0.0000 C   0  0
   31.5000  -18.4100    0.0000 C   0  0
   30.3100  -20.5100    0.0000 C   0  0
   32.7600  -17.7100    0.0000 C   0  0
   33.9500  -18.4100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C14240

> <Synonyms>
Di(2-ethylhexyl) adipate
 Dioctyl adipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di(2-ethylhexyl) adipate

> <Canonical_Smiles>
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

> <MMDid>
9992

> <Molecular_Formula>
C22H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.30831

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   17.5378  -19.1389    0.0000 C   0  0
   17.5378  -17.7470    0.0000 C   0  0
   18.7905  -19.8348    0.0000 C   0  0
   18.7905  -16.9815    0.0000 C   0  0
   23.5924  -15.6592    0.0000 C   0  0
   24.7755  -17.7470    0.0000 C   0  0
   24.7755  -14.9633    0.0000 C   0  0
   26.0282  -17.0511    0.0000 C   0  0
   22.4093  -19.1389    0.0000 C   0  0
   23.5924  -17.0511    0.0000 C   0  0
   26.0282  -15.6592    0.0000 C   0  0
   20.0432  -19.1389    0.0000 C   0  0
   20.0432  -17.7470    0.0000 C   0  0
   22.4093  -17.7470    0.0000 C   0  0
   21.2262  -19.8348    0.0000 C   0  0
   27.2112  -14.9633    0.0000 O   0  0
   21.2262  -21.2267    0.0000 O   0  0
   21.2262  -17.0511    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3 12  1  0
  4 13  1  0
  5  7  2  0
  5 10  1  0
  6  8  1  0
  6 10  2  0
  7 11  1  0
  8 11  2  0
  9 14  1  0
  9 15  1  0
 10 14  1  0
 11 16  1  0
 12 13  2  0
 12 15  1  0
 13 18  1  0
 14 18  1  0
 15 17  2  0
M  END
> <Source_Id>
C14241
DB04429

> <Synonyms>
4'-Hydroxyflavanone
 2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4'-Hydroxyflavanone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4'-Hydroxyflavanone

> <Canonical_Smiles>
Oc1ccc(cc1)C2CC(=O)c3ccccc3O2

> <MMDid>
9993

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.6391  -18.4960    0.0000 C   0  0  1  0  0  0
   23.5037  -19.1481    0.0000 C   0  0  1  0  0  0
   24.6446  -17.1921    0.0000 C   0  0  2  0  0  0
   26.9596  -18.4540    0.0000 C   0  0
   22.3741  -18.4791    0.0000 C   0  0  1  0  0  0
   23.5037  -20.4574    0.0000 C   0  0
   23.5263  -16.5288    0.0000 C   0  0
   25.7856  -16.5512    0.0000 C   0  0  2  0  0  0
   24.6391  -15.7479    0.0000 C   0  0
   26.9789  -17.2201    0.0000 C   0  0  1  0  0  0
   21.2330  -19.1368    0.0000 C   0  0
   22.3856  -17.1750    0.0000 C   0  0
   22.3627  -21.1039    0.0000 C   0  0
   25.8496  -14.9671    0.0000 O   0  0
   21.2276  -20.4462    0.0000 C   0  0
   20.0978  -18.4791    0.0000 C   0  0
   20.0978  -21.0982    0.0000 C   0  0
   18.9012  -19.1368    0.0000 C   0  0
   18.8932  -20.4462    0.0000 C   0  0
   27.6991  -16.0053    0.0000 O   0  0
   28.3254  -17.5362    0.0000 C   0  0
   17.6866  -21.2046    0.0000 O   0  0
   16.4581  -20.5555    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 10 20  1  1
 10 21  1  6
 19 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14242

> <Synonyms>
Mytatrienediol
 17-alpha-Methylestriol 3-methyl ether
 16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mytatrienediol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C[C@](C)(O)[C@@H]4O)[C@@H]3CCc2c1

> <MMDid>
9994

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   22.4356  -17.3988    0.0000 C   0  0
   22.4470  -18.7937    0.0000 C   0  0
   21.2158  -16.7043    0.0000 C   0  0
   23.6494  -16.6926    0.0000 C   0  0
   23.6611  -19.4940    0.0000 C   0  0
   21.2391  -19.4940    0.0000 C   0  0
   20.0017  -17.3988    0.0000 C   0  0
   21.2158  -15.2979    0.0000 C   0  0
   24.8633  -17.3872    0.0000 C   0  0
   23.6611  -20.8948    0.0000 C   0  0
   24.8750  -18.7878    0.0000 C   0  0
   20.0251  -18.7994    0.0000 C   0  0
   18.7879  -16.7043    0.0000 C   0  0
   20.0017  -14.5916    0.0000 C   0  0
   24.8809  -21.5951    0.0000 C   0  0
   26.0947  -19.4881    0.0000 C   0  0
   18.7879  -15.2979    0.0000 C   0  0
   26.0947  -20.8888    0.0000 C   0  0
   17.5681  -14.5916    0.0000 O   0  0
   27.3088  -21.5951    0.0000 O   0  0
   27.3300  -18.7733    0.0000 O   0  0
   17.5447  -17.4250    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 14 17  1  0
 16 18  1  0
 16 21  1  0
 13 22  1  0
M  END
> <Source_Id>
C14243

> <Synonyms>
3,3'-Dihydroxyhexestrol
 4,4'-(1,2-Diethylethylene)dipyrocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3'-Dihydroxyhexestrol

> <Canonical_Smiles>
CCC(C(CC)c1ccc(O)c(O)c1)c2ccc(O)c(O)c2

> <MMDid>
9995

> <Molecular_Formula>
C18H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15181

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   29.9371  -15.2566    0.0000 C   0  0
   28.7207  -14.5634    0.0000 C   0  0
   29.9451  -16.6565    0.0000 C   0  0
   27.5122  -15.2703    0.0000 C   0  0
   28.7367  -17.3634    0.0000 C   0  0
   22.6866  -19.4979    0.0000 C   0  0
   21.4622  -17.4048    0.0000 C   0  0
   23.8950  -18.7910    0.0000 C   0  0
   22.6706  -16.6979    0.0000 C   0  0
   26.3118  -17.3772    0.0000 C   0  0
   27.5202  -16.6703    0.0000 C   0  0
   21.4702  -18.8047    0.0000 C   0  0
   23.8870  -17.3910    0.0000 C   0  0
   20.2618  -19.5116    0.0000 O   0  0
   25.0954  -16.6841    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 11  2  0
  5 11  1  0
  6  8  2  0
  6 12  1  0
  7  9  1  0
  7 12  2  0
  8 13  1  0
  9 13  2  0
 10 11  1  0
 10 15  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14244
D05072
DB00600

> <Synonyms>
4-(Benzyloxyl)phenol
 Monobenzone
 4-(Phenylmethoxy)phenol
Monobenzone (USP/INN)
 Benoquin (TN)
Monobenzone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
4-(Benzyloxyl)phenol

> <Canonical_Smiles>
Oc1ccc(OCc2ccccc2)cc1

> <MMDid>
9996

> <Molecular_Formula>
C13H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.08373

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   16.1695  -16.6782    0.0000 C   0  0
   17.3790  -18.7800    0.0000 C   0  0
   14.9561  -17.3765    0.0000 C   0  0
   16.1656  -19.4782    0.0000 C   0  0
   17.3809  -17.3799    0.0000 C   0  0
   14.9541  -18.7764    0.0000 C   0  0
   31.9301  -17.4005    0.0000 C   0  0
   18.5943  -16.6816    0.0000 C   0  0
   30.7186  -16.6988    0.0000 C   0  0
   19.8058  -17.3834    0.0000 C   0  0
   29.5052  -17.3971    0.0000 C   0  0
   21.0192  -16.6851    0.0000 C   0  0
   28.2937  -16.6953    0.0000 C   0  0
   22.2307  -17.3868    0.0000 C   0  0
   27.0803  -17.3936    0.0000 C   0  0
   23.4441  -16.6885    0.0000 C   0  0
   25.8689  -16.6919    0.0000 C   0  0
   24.6555  -17.3902    0.0000 C   0  0
   13.7407  -19.4747    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  8  1  0
  6 19  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
M  END
> <Source_Id>
C14245

> <Synonyms>
4-Dodecylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Dodecylphenol

> <Canonical_Smiles>
CCCCCCCCCCCCc1ccc(O)cc1

> <MMDid>
9997

> <Molecular_Formula>
C18H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.229665

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   25.6466  -16.3174    0.0000 C   0  0
   25.6449  -14.9368    0.0000 C   0  0
   24.4053  -17.0501    0.0000 C   0  0
   24.4373  -14.2285    0.0000 C   0  0
   21.9936  -18.3947    0.0000 C   0  0
   20.7843  -16.3057    0.0000 C   0  0
   20.7523  -19.1273    0.0000 C   0  0
   19.5784  -16.9780    0.0000 C   0  0
   21.9919  -17.0141    0.0000 C   0  0
   19.5801  -18.3586    0.0000 C   0  0
   23.1977  -16.3418    0.0000 C   0  0
   23.1614  -14.9008    0.0000 C   0  0
   18.3388  -19.0913    0.0000 Cl  0  0
   21.9641  -14.1988    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 11  2  0
  4 12  2  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  9 11  1  0
 10 13  1  0
 11 12  1  0
 12 14  1  0
M  END
> <Source_Id>
C14246

> <Synonyms>
2,4'-Dichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4'-Dichlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1)c2ccccc2Cl

> <MMDid>
9998

> <Molecular_Formula>
C12H8Cl2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.00030542

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   26.0144  -17.7096    0.0000 C   0  0
   26.0127  -16.3356    0.0000 C   0  0
   24.7790  -18.4388    0.0000 C   0  0
   24.8108  -15.6307    0.0000 C   0  0
   22.3788  -19.7770    0.0000 C   0  0
   21.1752  -17.6980    0.0000 C   0  0
   21.1434  -20.5061    0.0000 C   0  0
   19.9751  -18.3671    0.0000 C   0  0
   22.3771  -18.4030    0.0000 C   0  0
   19.9768  -19.7411    0.0000 C   0  0
   23.5071  -17.7339    0.0000 C   0  0
   23.5410  -16.2998    0.0000 C   0  0
   18.7414  -20.4703    0.0000 Cl  0  0
   22.3494  -15.6011    0.0000 Cl  0  0
   23.6253  -20.4872    0.0000 Cl  0  0
   27.2588  -15.6211    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 11  2  0
  4 12  2  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  9 11  1  0
 10 13  1  0
 11 12  1  0
 12 14  1  0
  5 15  1  0
  2 16  1  0
M  END
> <Source_Id>
C14247

> <Synonyms>
2,2',4,4'-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',4,4'-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(c(Cl)c1)c2ccc(Cl)cc2Cl

> <MMDid>
9999

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   25.4470  -17.7269    0.0000 C   0  0
   25.4453  -16.3570    0.0000 C   0  0
   24.2153  -18.4539    0.0000 C   0  0
   24.2470  -15.6542    0.0000 C   0  0
   21.8222  -19.7881    0.0000 C   0  0
   20.6222  -17.7153    0.0000 C   0  0
   20.5905  -20.5151    0.0000 C   0  0
   19.4257  -18.3824    0.0000 C   0  0
   21.8205  -18.4182    0.0000 C   0  0
   19.4273  -19.7523    0.0000 C   0  0
   22.9471  -17.7511    0.0000 C   0  0
   22.9809  -16.3213    0.0000 C   0  0
   18.1956  -20.4794    0.0000 Cl  0  0
   26.6877  -15.6446    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 11  2  0
  4 12  2  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  9 11  1  0
 10 13  1  0
 11 12  1  0
  2 14  1  0
M  END
> <Source_Id>
C14248

> <Synonyms>
4,4'-Dichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dichlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1)c2ccc(Cl)cc2

> <MMDid>
10000

> <Molecular_Formula>
C12H8Cl2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.00030542

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.7557  -17.3573    0.0000 C   0  0  2  0  0  0
   26.7557  -16.0735    0.0000 C   0  0  2  0  0  0
   25.6440  -17.9992    0.0000 C   0  0  1  0  0  0
   25.6440  -15.4315    0.0000 C   0  0
   24.5321  -17.3573    0.0000 C   0  0  2  0  0  0
   25.5946  -19.3363    0.0000 C   0  0
   24.5321  -16.0735    0.0000 C   0  0
   23.3638  -18.0080    0.0000 C   0  0
   24.5116  -20.0138    0.0000 C   0  0
   23.3535  -19.3453    0.0000 C   0  0
   22.1740  -17.2838    0.0000 C   0  0
   22.1526  -20.0510    0.0000 C   0  0
   20.9570  -17.9616    0.0000 C   0  0
   20.9462  -19.3545    0.0000 C   0  0
   19.8320  -19.9922    0.0000 O   0  0
   29.0297  -17.3573    0.0000 C   0  0
   29.0297  -16.0735    0.0000 C   0  0
   27.8928  -15.4171    0.0000 C   0  0  2  0  0  0
   27.8981  -14.0949    0.0000 O   0  0
   29.2362  -14.9339    0.0000 C   0  0
   30.4127  -14.3803    0.0000 C   0  0
   26.7557  -14.6735    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  5  8  1  0
  5  7  1  1
  6  9  1  0
  8 10  2  0
  8 11  1  0
  9 10  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 14 15  2  0
  1 16  1  1
 16 17  1  0
 17 18  1  0
  2 18  1  0
 18 19  1  1
 18 20  1  6
 20 21  3  0
  2 22  1  1
M  END
> <Source_Id>
C14249

> <Synonyms>
Norethynodrel

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norethynodrel

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
10001

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   19.9804  -20.4724    0.0000 C   0  0
   18.7148  -19.7759    0.0000 C   0  0
   21.2511  -19.7850    0.0000 C   0  0
   18.7209  -18.3921    0.0000 C   0  0
   23.5782  -19.7952    0.0000 C   0  0
   24.7849  -17.7247    0.0000 C   0  0
   24.7737  -20.4919    0.0000 C   0  0
   26.0500  -18.4214    0.0000 C   0  0
   23.5839  -18.4116    0.0000 C   0  0
   26.0439  -19.8045    0.0000 C   0  0
   21.2567  -18.4018    0.0000 C   0  0
   19.9917  -17.7051    0.0000 C   0  0
   22.3885  -17.7149    0.0000 C   0  0
   22.3940  -16.3311    0.0000 C   0  0
   23.5952  -15.6441    0.0000 Cl  0  0
   21.1986  -15.6344    0.0000 Cl  0  0
   17.5471  -20.4833    0.0000 O   0  0
   27.2514  -20.5276    0.0000 O   0  0
   28.4657  -19.8520    0.0000 C   0  0
   16.3663  -19.7950    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 11  2  0
  4 12  2  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  9 13  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
 10 18  1  0
 18 19  1  0
 17 20  1  0
M  END
> <Source_Id>
C14250

> <Synonyms>
p,p'-Methoxychlor olefin
 1,1-Dichloro-2,2-bis(p-methoxyphenyl)ethylene
 1,1-Bis(p-methoxyphenyl)-2,2-dichloroethylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p,p'-Methoxychlor olefin

> <Canonical_Smiles>
COc1ccc(cc1)C(=C(Cl)Cl)c2ccc(OC)cc2

> <MMDid>
10002

> <Molecular_Formula>
C16H14Cl2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.03708542

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   25.3317  -15.5292    0.0000 C   0  0
   23.2273  -14.8015    0.0000 C   0  0
   27.4230  -18.7071    0.0000 C   0  0
   27.4255  -17.3071    0.0000 C   0  0
   26.2092  -19.4049    0.0000 C   0  0
   26.2144  -16.6049    0.0000 C   0  0
   24.9981  -18.7027    0.0000 C   0  0
   25.0007  -17.3027    0.0000 C   0  0
   23.7895  -16.6004    0.0000 Si  0  0
   22.0624  -14.7997    0.0000 C   0  0
   19.9668  -15.5922    0.0000 C   0  0
   17.7234  -18.6893    0.0000 C   0  0
   18.9346  -19.3915    0.0000 C   0  0
   17.7260  -17.2893    0.0000 C   0  0
   20.1483  -18.6937    0.0000 C   0  0
   18.9397  -16.5915    0.0000 C   0  0
   20.1509  -17.2937    0.0000 C   0  0
   21.3646  -16.5960    0.0000 Si  0  0
   22.6800  -17.2900    0.0000 O   0  0
  1  9  1  0
  2  9  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
 10 18  1  0
 11 18  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 19  1  0
M  END
> <Source_Id>
C14251

> <Synonyms>
1,3-Diphenyltetramethyldisiloxane
 1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Diphenyltetramethyldisiloxane

> <Canonical_Smiles>
C[Si](C)(O[Si](C)(C)c1ccccc1)c2ccccc2

> <MMDid>
10003

> <Molecular_Formula>
C16H22OSi2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
2

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.120919

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   24.2884  -16.1992    0.0000 C   0  0
   22.7313  -15.1656    0.0000 C   0  0
   24.6774  -18.2854    0.0000 C   0  0
   23.5395  -17.6256    0.0000 Si  0  0
   21.2869  -16.0039    0.0000 C   0  0
   20.0182  -15.2784    0.0000 C   0  0
   20.1212  -18.2769    0.0000 C   0  0
   21.2614  -17.6214    0.0000 Si  0  0
   22.4972  -18.2734    0.0000 O   0  0
   25.9222  -17.5696    0.0000 C   0  0
   18.8839  -17.5592    0.0000 C   0  0
   27.1168  -18.2624    0.0000 C   0  0
   28.3306  -17.5647    0.0000 C   0  0
   28.3333  -16.1647    0.0000 C   0  0
   27.1387  -15.4720    0.0000 C   0  0
   25.9249  -16.1696    0.0000 C   0  0
   18.8868  -16.1701    0.0000 C   0  0
   17.6758  -15.4675    0.0000 C   0  0
   16.4619  -16.1649    0.0000 C   0  0
   16.4590  -17.5541    0.0000 C   0  0
   17.6699  -18.2566    0.0000 C   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  5  8  1  0
  6  8  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  3 10  1  0
  7 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 21  1  0
M  END
> <Source_Id>
C14252

> <Synonyms>
1,3-Dibenzyltetramethyldisiloxane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Dibenzyltetramethyldisiloxane

> <Canonical_Smiles>
C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc2ccccc2

> <MMDid>
10004

> <Molecular_Formula>
C18H26OSi2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
2

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.152219

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   15.6991  -17.7315    0.0000 C   0  0
   16.9606  -18.4323    0.0000 C   0  0
   14.5077  -18.4323    0.0000 C   0  0
   18.1521  -17.7315    0.0000 O   0  0
   13.3162  -17.7315    0.0000 C   0  0
   19.3435  -18.4323    0.0000 C   0  0
   20.6051  -17.7315    0.0000 C   0  0
   19.3435  -19.8340    0.0000 O   0  0
   21.7965  -18.4323    0.0000 C   0  0
   22.9880  -17.7315    0.0000 C   0  0
   24.2495  -18.4323    0.0000 C   0  0
   25.4409  -17.7315    0.0000 C   0  0
   26.6324  -18.4323    0.0000 O   0  0
   25.4409  -16.3298    0.0000 O   0  0
   27.8238  -17.7315    0.0000 C   0  0
   29.0853  -18.4323    0.0000 C   0  0
   30.2768  -17.7315    0.0000 C   0  0
   31.4682  -18.4323    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C14253

> <Synonyms>
Dibutyl adipate
 Di-n-butyl adipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibutyl adipate

> <Canonical_Smiles>
CCCCOC(=O)CCCCC(=O)OCCCC

> <MMDid>
10005

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   24.4894  -23.4961    0.0000 C   0  0  1  0  0  0
   23.3478  -24.1518    0.0000 C   0  0  1  0  0  0
   24.4948  -22.1852    0.0000 C   0  0  2  0  0  0
   26.8229  -23.5243    0.0000 C   0  0
   22.2119  -23.4791    0.0000 C   0  0  1  0  0  0
   23.3478  -25.4683    0.0000 C   0  0
   23.3705  -21.5183    0.0000 C   0  0
   25.6421  -21.5408    0.0000 C   0  0  2  0  0  0
   24.4894  -20.7331    0.0000 C   0  0
   26.8418  -22.2133    0.0000 C   0  0
   21.0648  -24.1404    0.0000 C   0  0  2  0  0  0
   22.2232  -22.1680    0.0000 C   0  0
   22.2006  -26.1182    0.0000 C   0  0
   25.6365  -19.9481    0.0000 O   0  0
   21.0592  -25.4569    0.0000 C   0  0  1  0  0  0
   19.9234  -23.4791    0.0000 C   0  0
   19.9234  -26.1125    0.0000 C   0  0
   18.7198  -24.1404    0.0000 C   0  0
   18.7123  -25.4569    0.0000 C   0  0
   21.0329  -22.7310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  0
 17 19  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 11 20  1  1
M  END
> <Source_Id>
C14254

> <Synonyms>
5alpha-Androstan-17beta-ol
 Androstan-17-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstan-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10006

> <Molecular_Formula>
C19H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.245315

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.3461  -17.5012    0.0000 C   0  0  1  0  0  0
   26.2116  -18.1528    0.0000 C   0  0  1  0  0  0
   27.3515  -16.1983    0.0000 C   0  0  2  0  0  0
   29.7347  -17.5292    0.0000 C   0  0
   25.0827  -17.4843    0.0000 C   0  0  1  0  0  0
   26.2116  -19.4611    0.0000 C   0  0  1  0  0  0
   26.2341  -15.5356    0.0000 C   0  0
   28.4917  -15.5579    0.0000 C   0  0  2  0  0  0
   27.3461  -14.7553    0.0000 C   0  0
   29.7540  -16.2262    0.0000 C   0  0
   23.9427  -18.1415    0.0000 C   0  0  2  0  0  0
   25.0944  -16.1812    0.0000 C   0  0
   25.0715  -20.1070    0.0000 C   0  0
   28.4861  -13.9056    0.0000 O   0  0
   23.9371  -19.4498    0.0000 C   0  0
   22.8084  -17.4843    0.0000 C   0  0
   22.8084  -20.1014    0.0000 C   0  0
   21.6127  -18.1415    0.0000 C   0  0
   21.6048  -19.4498    0.0000 C   0  0
   29.7915  -15.2292    0.0000 C   0  0
   27.4262  -20.1684    0.0000 C   0  0
   20.3809  -20.1740    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  1  0
 11 16  1  6
 15 17  2  0
 16 18  1  0
 17 19  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
  8 20  1  6
  6 21  1  6
 19 22  2  0
M  END
> <Source_Id>
C14255

> <Synonyms>
Mibolerone
 17-beta-Hydroxy-7-alpha,17-dimethylestr-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mibolerone

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@H]13

> <MMDid>
10007

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   25.0238  -23.8622    0.0000 C   0  0  1  0  0  0
   23.8770  -24.5209    0.0000 C   0  0  1  0  0  0
   25.0293  -22.5451    0.0000 C   0  0  2  0  0  0
   27.3682  -23.8905    0.0000 C   0  0
   22.7358  -23.8451    0.0000 C   0  0  1  0  0  0
   23.8770  -25.8435    0.0000 C   0  0
   23.8998  -21.8751    0.0000 C   0  0
   26.1819  -21.8977    0.0000 C   0  0  2  0  0  0
   25.0238  -21.0863    0.0000 C   0  0
   27.3872  -22.5733    0.0000 C   0  0
   21.5833  -24.5095    0.0000 C   0  0  2  0  0  0
   22.7471  -22.5279    0.0000 C   0  0
   22.7244  -26.4965    0.0000 C   0  0
   26.1763  -20.2976    0.0000 O   0  0
   21.5777  -25.8321    0.0000 C   0  0
   20.4365  -23.8451    0.0000 C   0  0
   20.4365  -26.4907    0.0000 C   0  0
   19.2274  -24.5095    0.0000 C   0  0
   19.2198  -25.8321    0.0000 C   0  0
   18.1371  -26.4907    0.0000 O   0  0
   21.5513  -23.0935    0.0000 C   0  0
   21.5654  -21.8325    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  1  0
 11 16  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 11 21  1  1
 12 22  2  0
M  END
> <Source_Id>
C14256

> <Synonyms>
11-Keto-testosterone
 17beta-Hydroxyandrost-4-ene-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Keto-testosterone

> <Canonical_Smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10008

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.2355  -25.3055    0.0000 C   0  0
   18.2355  -26.6656    0.0000 C   0  0
   19.4134  -27.3457    0.0000 C   0  0
   20.5913  -26.6656    0.0000 C   0  0
   20.5913  -25.3055    0.0000 C   0  0
   19.4134  -24.6254    0.0000 C   0  0
   21.7692  -27.3457    0.0000 C   0  0
   22.9471  -26.6656    0.0000 C   0  0
   22.9471  -25.3055    0.0000 C   0  0  2  0  0  0
   21.7692  -24.6254    0.0000 C   0  0
   24.1251  -24.6254    0.0000 C   0  0  1  0  0  0
   24.1251  -23.2652    0.0000 C   0  0  2  0  0  0
   22.9471  -22.5852    0.0000 C   0  0
   21.7692  -23.2652    0.0000 C   0  0
   26.4809  -24.6254    0.0000 C   0  0
   26.4809  -23.2652    0.0000 C   0  0
   25.3030  -22.5852    0.0000 C   0  0  2  0  0  0
   25.3030  -21.2250    0.0000 O   0  0
   24.1521  -21.9051    0.0000 C   0  0
   17.0576  -27.3457    0.0000 O   0  0
   26.6000  -22.2600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  1
 12 19  1  1
  2 20  2  0
 17 21  1  6
M  END
> <Source_Id>
C14257
HMDB04626

> <Synonyms>
Methyltrienolone
 Metribolone
 17-beta-Hydroxy-17-methylestra-4,9,11-trien-3-one
Tetrahydrogestrinone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methyltrienolone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C

> <MMDid>
10009

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.7856  -17.7193    0.0000 C   0  0
   18.7778  -19.1192    0.0000 C   0  0
   19.9891  -19.8262    0.0000 C   0  0
   21.2013  -19.1331    0.0000 C   0  0
   21.2092  -17.7332    0.0000 C   0  0
   20.0052  -17.0263    0.0000 C   0  0
   17.5616  -19.8129    0.0000 O   0  0
   22.4262  -17.0412    0.0000 C   0  0
   23.5641  -17.7489    0.0000 C   0  0
   21.2050  -16.3358    0.0000 C   0  0
   23.6303  -16.3289    0.0000 C   0  0
   23.6211  -19.1423    0.0000 C   0  0
   24.8288  -19.8502    0.0000 C   0  0
   26.0459  -19.1581    0.0000 C   0  0
   26.0549  -17.7581    0.0000 C   0  0
   24.8470  -17.0504    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
M  END
> <Source_Id>
C14258

> <Synonyms>
p-Cumylphenol
 2-Phenyl-2-(4-hydroxyphenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Cumylphenol

> <Canonical_Smiles>
CC(C)(c1ccccc1)c2ccc(O)cc2

> <MMDid>
10010

> <Molecular_Formula>
C15H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.120115

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   21.9251  -17.6181    0.0000 C   0  0  1  0  0  0
   20.7791  -18.2763    0.0000 C   0  0  1  0  0  0
   21.9306  -16.3020    0.0000 C   0  0  2  0  0  0
   24.2677  -17.6464    0.0000 C   0  0
   19.6388  -17.6010    0.0000 C   0  0  1  0  0  0
   20.7791  -19.5979    0.0000 C   0  0
   20.8019  -15.6325    0.0000 C   0  0
   23.0823  -15.6551    0.0000 C   0  0  2  0  0  0
   21.9251  -14.8443    0.0000 C   0  0
   24.2867  -16.3302    0.0000 C   0  0
   18.4872  -18.2649    0.0000 C   0  0  2  0  0  0
   19.6501  -16.2848    0.0000 C   0  0
   19.6274  -20.2504    0.0000 C   0  0
   23.0767  -14.0562    0.0000 O   0  0
   18.4816  -19.5865    0.0000 C   0  0  1  0  0  0
   17.3413  -17.6010    0.0000 C   0  0
   17.3413  -20.2446    0.0000 C   0  0
   16.1331  -18.2649    0.0000 C   0  0
   16.1255  -19.5865    0.0000 C   0  0
   15.0436  -20.2446    0.0000 O   0  0
   18.4552  -16.8500    0.0000 C   0  0
   24.2978  -13.3452    0.0000 C   0  0
   25.5174  -14.0433    0.0000 C   0  0
   24.2926  -11.9700    0.0000 O   0  0
   25.5221  -15.4697    0.0000 C   0  0
   26.7369  -16.1657    0.0000 C   0  0
   27.9470  -15.4617    0.0000 C   0  0
   27.9423  -14.0354    0.0000 C   0  0
   26.7276  -13.3394    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  1  0
 11 16  1  0
 15 17  1  1
 16 18  1  0
 17 19  1  0
 19 20  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 11 21  1  1
 14 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 29  1  0
M  END
> <Source_Id>
C14259

> <Synonyms>
Stanolone benzoate
 Dihydrotestosterone benzoate
 DHT benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Stanolone benzoate

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]23

> <MMDid>
10011

> <Molecular_Formula>
C26H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.250795

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   15.7118  -17.7458    0.0000 C   0  0
   16.9743  -18.4472    0.0000 C   0  0
   14.5194  -18.4472    0.0000 C   0  0
   18.1668  -17.7458    0.0000 O   0  0
   19.3591  -18.4472    0.0000 C   0  0
   20.6218  -17.7458    0.0000 C   0  0
   19.3591  -19.8500    0.0000 O   0  0
   21.8141  -18.4472    0.0000 C   0  0
   23.0066  -17.7458    0.0000 C   0  0
   24.2691  -18.4472    0.0000 C   0  0
   25.4615  -17.7458    0.0000 C   0  0
   26.6539  -18.4472    0.0000 O   0  0
   25.4615  -16.3430    0.0000 O   0  0
   27.8463  -17.7458    0.0000 C   0  0
   29.1088  -18.4472    0.0000 C   0  0
   30.3013  -17.7458    0.0000 C   0  0
   29.1262  -19.8800    0.0000 C   0  0
   15.6942  -16.3801    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
M  END
> <Source_Id>
C14260

> <Synonyms>
Diisobutyl adipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisobutyl adipate

> <Canonical_Smiles>
CC(C)COC(=O)CCCCC(=O)OCC(C)C

> <MMDid>
10012

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   27.5100  -19.5300    0.0000 C   0  0
   27.5100  -20.9300    0.0000 C   0  0
   28.7000  -21.6300    0.0000 C   0  0
   29.8900  -20.9300    0.0000 C   0  0
   29.8900  -19.5300    0.0000 C   0  0
   28.7000  -18.8300    0.0000 C   0  0
   31.0800  -21.6300    0.0000 C   0  0
   32.3400  -20.9300    0.0000 C   0  0
   32.3400  -19.5300    0.0000 C   0  0  2  0  0  0
   31.0800  -18.8300    0.0000 C   0  0
   33.5300  -18.8300    0.0000 C   0  0  1  0  0  0
   33.5300  -17.4300    0.0000 C   0  0  1  0  0  0
   32.3400  -16.7300    0.0000 C   0  0
   31.0800  -17.4300    0.0000 C   0  0
   26.2500  -21.6300    0.0000 O   0  0
   33.5300  -15.8900    0.0000 C   0  0
   35.9800  -18.8300    0.0000 C   0  0
   35.9800  -17.4300    0.0000 C   0  0
   34.7200  -16.7300    0.0000 C   0  0  2  0  0  0
   34.7200  -15.3300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  2 15  2  0
 12 16  1  1
 11 17  1  1
 17 18  1  0
 18 19  1  0
 12 19  1  0
 19 20  1  1
M  END
> <Source_Id>
C14261

> <Synonyms>
Trenbolone
 17-beta-Hydroxyestra-4,9,11-trien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trenbolone

> <Canonical_Smiles>
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O

> <MMDid>
10013

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   23.0330  -16.6796    0.0000 C   0  0
   21.7901  -18.7708    0.0000 C   0  0
   21.8256  -15.9620    0.0000 C   0  0
   20.5827  -18.0533    0.0000 C   0  0
   23.0152  -18.0839    0.0000 C   0  0
   20.6006  -16.6488    0.0000 C   0  0
   24.2226  -18.8015    0.0000 N   0  0
   19.3932  -15.9312    0.0000 O   0  0
   18.1581  -16.6236    0.0000 C   0  0
   16.9839  -15.9257    0.0000 C   0  0
   25.4460  -18.1157    0.0000 C   0  0
   26.6383  -18.8245    0.0000 C   0  0
   25.4636  -16.7136    0.0000 O   0  0
   27.8502  -18.1451    0.0000 O   0  0
   26.6904  -20.2244    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C14262

> <Synonyms>
p-Lactophenetide
 4'-Ethoxylactanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Lactophenetide

> <Canonical_Smiles>
CCOc1ccc(NC(=O)C(C)O)cc1

> <MMDid>
10014

> <Molecular_Formula>
C11H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.105194

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   17.7557  -17.4429    0.0000 C   0  0
   17.7557  -16.0379    0.0000 C   0  0
   18.9724  -18.1453    0.0000 C   0  0
   18.9724  -15.3354    0.0000 C   0  0
   23.7435  -16.7403    0.0000 C   0  0
   20.1892  -17.4429    0.0000 C   0  0
   20.1892  -16.0379    0.0000 C   0  0
   21.5187  -17.8710    0.0000 C   0  0
   21.5187  -15.6098    0.0000 C   0  0
   22.3386  -16.7403    0.0000 N   0  0
   21.9550  -19.2063    0.0000 O   0  0
   21.9550  -14.2743    0.0000 O   0  0
   24.4249  -15.5598    0.0000 C   0  0
   25.8212  -15.5597    0.0000 C   0  0
   26.5227  -14.3442    0.0000 C   0  0
   25.8209  -13.1291    0.0000 C   0  0
   24.4246  -13.1292    0.0000 C   0  0
   23.7231  -14.3445    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  6  1  0
  4  7  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 10  1  0
  9 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
M  END
> <Source_Id>
C14263

> <Synonyms>
N-Benzylphthalimide
 2-Benzylisoindole-1,3-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Benzylphthalimide

> <Canonical_Smiles>
O=C1N(Cc2ccccc2)C(=O)c3ccccc13

> <MMDid>
10015

> <Molecular_Formula>
C15H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.078979

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   17.7695  -18.0177    0.0000 C   0  0
   17.7695  -16.6116    0.0000 C   0  0
   18.9871  -18.7206    0.0000 C   0  0
   18.9871  -15.9085    0.0000 C   0  0
   23.7618  -17.3145    0.0000 C   0  0
   20.2048  -18.0177    0.0000 C   0  0
   20.2048  -16.6116    0.0000 C   0  0
   21.5353  -18.4461    0.0000 C   0  0
   21.5353  -16.1832    0.0000 C   0  0
   22.3559  -17.3145    0.0000 N   0  0
   21.9720  -19.7824    0.0000 O   0  0
   21.9720  -14.8466    0.0000 O   0  0
   24.4438  -16.1331    0.0000 C   0  0
   25.8411  -16.1330    0.0000 C   0  0
   26.5432  -14.9166    0.0000 C   0  0
   25.8408  -13.7006    0.0000 C   0  0
   24.4435  -13.7007    0.0000 C   0  0
   23.7414  -14.9169    0.0000 C   0  0
   26.5303  -12.5068    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  6  1  0
  4  7  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 10  1  0
  9 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
M  END
> <Source_Id>
C14264

> <Synonyms>
2-(4-Hydroxybenzyl)isoindole-1,3-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Hydroxybenzyl)isoindole-1,3-dione

> <Canonical_Smiles>
Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1

> <MMDid>
10016

> <Molecular_Formula>
C15H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.073894

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   17.0093  -18.6582    0.0000 C   0  0
   17.0093  -17.2513    0.0000 C   0  0
   18.2276  -19.3615    0.0000 C   0  0
   18.2276  -16.5479    0.0000 C   0  0
   23.0049  -17.9547    0.0000 C   0  0
   19.4460  -18.6582    0.0000 C   0  0
   19.4460  -17.2513    0.0000 C   0  0
   20.7772  -19.0868    0.0000 C   0  0
   20.7772  -16.8227    0.0000 C   0  0
   21.5982  -17.9547    0.0000 N   0  0
   21.2141  -20.4239    0.0000 O   0  0
   21.2141  -15.4854    0.0000 O   0  0
   23.6872  -16.7726    0.0000 C   0  0
   25.0853  -16.7725    0.0000 C   0  0
   25.7877  -15.5554    0.0000 C   0  0
   25.0850  -14.3387    0.0000 C   0  0
   23.6869  -14.3388    0.0000 C   0  0
   22.9845  -15.5557    0.0000 C   0  0
   25.7749  -13.1443    0.0000 N   0  3
   27.1965  -13.1441    0.0000 O   0  5
   25.0937  -11.9643    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  6  1  0
  4  7  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 10  1  0
  9 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <Source_Id>
C14265

> <Synonyms>
N-(p-Nitrobenzyl)phthalimide
 2-(4-Nitrobenzyl)isoindole-1,3-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(p-Nitrobenzyl)phthalimide

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1

> <MMDid>
10017

> <Molecular_Formula>
C15H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.064058

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   19.9893  -17.3962    0.0000 C   0  0
   19.9893  -18.7964    0.0000 C   0  0
   21.2048  -19.4964    0.0000 C   0  0
   22.4132  -18.7964    0.0000 C   0  0
   22.4132  -17.3962    0.0000 C   0  0
   21.2048  -16.6962    0.0000 C   0  0
   18.7772  -16.6956    0.0000 Cl  0  0
   23.6263  -19.4956    0.0000 N   0  0
   24.8384  -18.7947    0.0000 C   0  0
   26.0515  -19.4937    0.0000 C   0  0
   24.8374  -17.3945    0.0000 O   0  0
   27.2634  -18.7928    0.0000 C   0  0
   28.4765  -19.4920    0.0000 C   0  0
   27.2624  -17.3927    0.0000 O   0  0
  4  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
 12 14  2  0
  1  7  1  0
  1  2  2  0
M  END
> <Source_Id>
C14266

> <Synonyms>
p-Chloroacetoacetanilide
 4'-Chloroacetoacetanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Chloroacetoacetanilide

> <Canonical_Smiles>
CC(=O)CC(=O)Nc1ccc(Cl)cc1

> <MMDid>
10018

> <Molecular_Formula>
C10H10ClNO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.04000671

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   26.0486  -18.7742    0.0000 C   0  0
   18.7359  -17.3458    0.0000 C   0  0
   24.8059  -19.4790    0.0000 C   0  0
   19.9786  -16.6410    0.0000 C   0  0
   24.8059  -16.6410    0.0000 C   0  0
   19.9786  -19.4790    0.0000 C   0  0
   26.0486  -17.3458    0.0000 C   0  0
   18.7359  -18.7742    0.0000 C   0  0
   23.5800  -18.7457    0.0000 C   0  0
   21.2045  -17.3743    0.0000 C   0  0
   23.5800  -17.3743    0.0000 C   0  0
   21.2045  -18.7457    0.0000 C   0  0
   22.3923  -19.4314    0.0000 C   0  0
   22.3923  -16.6886    0.0000 C   0  0
   27.2336  -16.6555    0.0000 O   0  0
   17.5509  -19.4645    0.0000 O   0  0
   22.3923  -20.8029    0.0000 O   0  0
   22.3923  -15.3171    0.0000 O   0  0
  1  3  2  0
  1  7  1  0
  2  4  2  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5  7  2  0
  5 11  1  0
  6  8  2  0
  6 12  1  0
  7 15  1  0
  8 16  1  0
  9 11  2  0
  9 13  1  0
 10 12  2  0
 10 14  1  0
 11 14  1  0
 12 13  1  0
 13 17  2  0
 14 18  2  0
M  END
> <Source_Id>
C14267

> <Synonyms>
2,6-Dihydroxyanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxyanthraquinone

> <Canonical_Smiles>
Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1

> <MMDid>
10019

> <Molecular_Formula>
C14H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.04226

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   23.6538  -18.5556    0.0000 C   0  0
   23.2874  -19.9043    0.0000 C   0  0
   24.4570  -20.6695    0.0000 N   0  0
   25.5459  -19.7936    0.0000 C   0  0
   25.0497  -18.5573    0.0000 C   0  0
   20.2343  -16.1577    0.0000 C   0  0
   20.2343  -17.5624    0.0000 C   0  0
   21.4538  -18.2648    0.0000 C   0  0
   22.6661  -17.5624    0.0000 C   0  0
   22.6661  -16.1577    0.0000 C   0  0
   21.4538  -15.4553    0.0000 C   0  0
   25.8188  -17.3118    0.0000 C   0  0
   21.4555  -19.6695    0.0000 Cl  0  0
   19.0181  -18.2655    0.0000 Cl  0  0
   26.6000  -16.1000    0.0000 N   0  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9  1  1  0
  5 12  1  0
  1  2  2  0
  8 13  1  0
  2  3  1  0
  7 14  1  0
  3  4  1  0
  4  5  2  0
 12 15  3  0
M  END
> <Source_Id>
C14268

> <Synonyms>
Fenpiclonil
 3-(2,3-Dichlorophenyl)-4-cyanopyrrole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenpiclonil

> <Canonical_Smiles>
Clc1cccc(c1Cl)c2c[nH]cc2C#N

> <MMDid>
10020

> <Molecular_Formula>
C11H6Cl2N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.99080342

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.8098  -19.2077    0.0000 C   0  0  1  0  0  0
   21.6651  -19.8652    0.0000 C   0  0  1  0  0  0
   22.8153  -17.8932    0.0000 C   0  0  2  0  0  0
   25.2197  -19.1660    0.0000 C   0  0
   20.5261  -19.1907    0.0000 C   0  0  1  0  0  0
   21.6651  -21.1853    0.0000 C   0  0
   21.6879  -17.2244    0.0000 C   0  0
   23.9656  -17.2470    0.0000 C   0  0
   22.8098  -16.4371    0.0000 C   0  0
   25.1686  -17.9213    0.0000 C   0  0
   19.3758  -19.8538    0.0000 C   0  0  2  0  0  0
   20.5374  -17.8760    0.0000 C   0  0
   20.5147  -21.8370    0.0000 C   0  0
   19.3702  -21.1739    0.0000 C   0  0  1  0  0  0
   18.2313  -19.1907    0.0000 C   0  0
   18.2313  -21.8312    0.0000 C   0  0
   17.0245  -19.8538    0.0000 C   0  0
   17.0169  -21.1739    0.0000 C   0  0
   15.9362  -21.8312    0.0000 O   0  0
   19.3439  -18.4405    0.0000 C   0  0
   19.2991  -17.1473    0.0000 O   0  0
   23.9655  -15.8202    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  0
 14 16  1  1
 15 17  1  0
 16 18  1  0
 18 19  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 11 20  1  1
 12 21  2  0
  8 22  2  0
M  END
> <Source_Id>
C14269

> <Synonyms>
5alpha-Androstane-3,11,17-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstane-3,11,17-trione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
10021

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   20.6049  -19.4873    0.0000 C   0  0
   21.7922  -20.1858    0.0000 C   0  0
   20.6049  -18.0904    0.0000 C   0  0
   23.0495  -19.4873    0.0000 C   0  0
   21.7922  -17.3919    0.0000 C   0  0
   23.0495  -18.0904    0.0000 C   0  0
   21.7922  -15.9950    0.0000 O   0  0
   24.2298  -20.1815    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
M  END
> <Source_Id>
C14270
DB01957

> <Synonyms>
3-Chlorophenol
3-Chlorophenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-Chlorophenol

> <Canonical_Smiles>
Oc1cccc(Cl)c1

> <MMDid>
10022

> <Molecular_Formula>
C6H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.00289271

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   10.8500  -15.4700    0.0000 C   0  0
   12.0624  -16.1700    0.0000 C   0  0
   13.2749  -15.4700    0.0000 C   0  0
   14.4873  -16.1700    0.0000 C   0  0
   15.6997  -15.4700    0.0000 C   0  0
   16.9122  -16.1700    0.0000 C   0  0
   18.1453  -15.4578    0.0000 C   0  0
   15.6997  -14.0701    0.0000 C   0  0
   16.8974  -13.3786    0.0000 O   0  0
   14.4873  -17.5700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  4 10  1  0
M  END
> <Source_Id>
C14271

> <Synonyms>
2-Ethyl-1,3-hexanediol
 Ethohexadiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Ethyl-1,3-hexanediol

> <Canonical_Smiles>
CCCC(O)C(CC)CO

> <MMDid>
10023

> <Molecular_Formula>
C8H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.13068

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   24.2200  -18.4100    0.0000 C   0  0
   23.0300  -19.1100    0.0000 C   0  0
   25.4800  -19.1100    0.0000 C   0  0
   24.2200  -17.0100    0.0000 O   0  0
   21.8400  -18.4100    0.0000 C   0  0
   26.6700  -18.4100    0.0000 C   0  0
   20.5800  -19.1100    0.0000 C   0  0
   19.3900  -18.4100    0.0000 C   0  0
   18.2000  -19.1100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14272
DB03025

> <Synonyms>
1-Octen-3-ol
1-Octen-3-Ol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-Octen-3-ol

> <Canonical_Smiles>
CCCCCC(O)C=C

> <MMDid>
10024

> <Molecular_Formula>
C8H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.120115

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   24.8500  -17.7100    0.0000 C   0  0
   23.5900  -17.0100    0.0000 C   0  0
   26.0400  -17.0100    0.0000 C   0  0
   24.8500  -19.1100    0.0000 O   0  0
   22.4000  -17.7100    0.0000 C   0  0
   27.2300  -17.7100    0.0000 O   0  0
   21.2100  -17.0100    0.0000 C   0  0
   19.9500  -17.7100    0.0000 C   0  0
   18.7600  -17.0100    0.0000 C   0  0
   17.5700  -17.7100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C14273

> <Synonyms>
1,2-Octanediol
 1,2-Dihydroxyoctane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Octanediol

> <Canonical_Smiles>
CCCCCCC(O)CO

> <MMDid>
10025

> <Molecular_Formula>
C8H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.13068

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   15.2600  -15.7500    0.0000 C   0  0
   26.1100  -17.8500    0.0000 C   0  0
   27.3700  -15.8200    0.0000 C   0  0
   24.9200  -17.1500    0.0000 C   0  0
   26.1800  -15.0500    0.0000 C   0  0
   16.4500  -15.0500    0.0000 C   0  0
   17.6400  -15.7500    0.0000 C   0  0
   18.9000  -15.0500    0.0000 C   0  0
   20.0900  -15.7500    0.0000 C   0  0
   21.2800  -15.0500    0.0000 C   0  0
   22.5400  -15.7500    0.0000 C   0  0
   27.3700  -17.2200    0.0000 C   0  0
   24.9200  -15.7500    0.0000 C   0  0
   28.5600  -17.9200    0.0000 C   0  0
   29.7500  -17.2200    0.0000 O   0  0
   28.5600  -19.3200    0.0000 O   0  0
   23.7300  -15.0500    0.0000 O   0  0
  1  6  1  0
  2  4  2  0
  2 12  1  0
  3  5  1  0
  3 12  2  0
  4 13  1  0
  5 13  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 17  1  0
 12 14  1  0
 13 17  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C14274

> <Synonyms>
4-Heptyloxybenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Heptyloxybenzoic acid

> <Canonical_Smiles>
CCCCCCCOc1ccc(cc1)C(=O)O

> <MMDid>
10026

> <Molecular_Formula>
C14H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.141245

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   20.9868  -15.9598    0.0000 C   0  0
   22.1200  -15.1362    0.0000 O   0  0
   21.4191  -17.2914    0.0000 C   0  0
   23.2532  -15.9598    0.0000 C   0  0
   22.8209  -17.2914    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  5  2  0
M  END
> <Source_Id>
C14275

> <Synonyms>
Furan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furan

> <Canonical_Smiles>
o1cccc1

> <MMDid>
10027

> <Molecular_Formula>
C4H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.026215

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   19.7400  -15.6100    0.0000 C   0  0
   19.7400  -17.0100    0.0000 C   0  0
   20.9524  -17.7100    0.0000 C   0  0
   22.1649  -17.0100    0.0000 C   0  0
   22.1649  -15.6100    0.0000 C   0  0
   20.9524  -14.9100    0.0000 C   0  0
   23.3960  -14.8990    0.0000 C   0  0
   18.5276  -14.9100    0.0000 C   0  0
   20.9524  -19.1098    0.0000 C   0  0
   24.6012  -15.5947    0.0000 C   0  0
   25.8135  -14.8946    0.0000 C   0  0
   25.8135  -13.4946    0.0000 C   0  0
   24.6083  -12.7989    0.0000 C   0  0
   23.3959  -13.4990    0.0000 C   0  0
   18.5276  -13.5102    0.0000 C   0  0
   17.3151  -12.8102    0.0000 C   0  0
   16.1027  -13.5102    0.0000 C   0  0
   16.1027  -14.9100    0.0000 C   0  0
   17.3151  -15.6100    0.0000 C   0  0
   19.7232  -19.8197    0.0000 C   0  0
   19.7234  -21.2197    0.0000 C   0  0
   20.9359  -21.9196    0.0000 C   0  0
   22.1651  -21.2097    0.0000 C   0  0
   22.1649  -19.8097    0.0000 C   0  0
   27.0314  -12.7912    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  1  8  1  0
  3  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9 24  1  0
 12 25  1  0
M  END
> <Source_Id>
C14276

> <Synonyms>
4-(3,5-Diphenylcyclohexyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(3,5-Diphenylcyclohexyl)phenol

> <Canonical_Smiles>
Oc1ccc(cc1)C2CC(CC(C2)c3ccccc3)c4ccccc4

> <MMDid>
10028

> <Molecular_Formula>
C24H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.182715

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   17.7100  -18.4800    0.0000 C   0  0
   17.7100  -19.8100    0.0000 C   0  0
   18.9000  -20.4400    0.0000 C   0  0
   20.0900  -19.8100    0.0000 C   0  0
   20.0900  -18.4800    0.0000 C   0  0
   18.9000  -17.7800    0.0000 C   0  0
   21.2100  -17.7800    0.0000 C   0  0
   21.9100  -15.6100    0.0000 O   0  0
   20.7900  -16.4500    0.0000 C   0  0
   22.6100  -17.7800    0.0000 C   0  0
   23.0300  -16.4500    0.0000 C   0  0
   23.7300  -18.4800    0.0000 C   0  0
   23.7300  -19.8100    0.0000 C   0  0
   24.8500  -20.4400    0.0000 C   0  0
   26.1100  -19.8100    0.0000 C   0  0
   26.1100  -18.4800    0.0000 C   0  0
   24.8500  -17.7800    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  8  9  1  0
  9  7  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 12 10  1  0
M  END
> <Source_Id>
C14277

> <Synonyms>
3,4-Diphenyltetrahydrofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Diphenyltetrahydrofuran

> <Canonical_Smiles>
C1OCC(C1c2ccccc2)c3ccccc3

> <MMDid>
10029

> <Molecular_Formula>
C16H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.120115

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   34.7626  -19.4577    0.0000 C   0  0
   34.7743  -20.8370    0.0000 C   0  0
   33.5290  -18.7245    0.0000 C   0  0
   33.5756  -21.5469    0.0000 C   0  0
   33.5231  -17.3454    0.0000 C   0  0
   32.3302  -19.4287    0.0000 C   0  0
   32.3710  -20.8602    0.0000 C   0  0
   33.5930  -22.9202    0.0000 C   0  0
   32.3128  -16.6530    0.0000 C   0  0
   31.1082  -18.7653    0.0000 C   0  0
   31.1781  -21.5585    0.0000 C   0  0
   32.4001  -23.6300    0.0000 C   0  0
   31.1140  -17.3571    0.0000 C   0  0
   31.1838  -22.9492    0.0000 C   0  0
   35.9959  -18.7489    0.0000 C   0  0
   37.1998  -19.4471    0.0000 C   0  0
   38.4136  -18.7496    0.0000 C   0  0
   38.4164  -17.3496    0.0000 C   0  0
   37.2126  -16.6513    0.0000 C   0  0
   35.9988  -17.3489    0.0000 C   0  0
   36.0153  -21.5371    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 10 13  2  0
 12 14  1  0
  1 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  2 21  1  0
M  END
> <Source_Id>
C14278

> <Synonyms>
1,1,2-Triphenylpropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,2-Triphenylpropane

> <Canonical_Smiles>
CC(C(c1ccccc1)c2ccccc2)c3ccccc3

> <MMDid>
10030

> <Molecular_Formula>
C21H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.1565

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   22.2179  -17.2567    0.0000 C   0  0
   22.6535  -15.9265    0.0000 C   0  0
   21.5182  -15.1010    0.0000 O   0  0
   20.3830  -15.9265    0.0000 C   0  0
   20.8185  -17.2567    0.0000 C   0  0
   23.8576  -15.2211    0.0000 C   0  0
   25.0662  -15.9208    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  2  2  0
  2  6  1  0
  2  3  1  0
  6  7  2  0
M  END
> <Source_Id>
C14279

> <Synonyms>
Furfural
 2-Furaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furfural

> <Canonical_Smiles>
O=Cc1occc1

> <MMDid>
10031

> <Molecular_Formula>
C5H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.02113

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   21.5000  -17.2500    0.0000 C   0  0
   21.0000  -16.0000    0.0000 C   0  0
   22.1250  -15.1250    0.0000 O   0  0
   23.2500  -16.0000    0.0000 C   0  0
   22.8750  -17.2500    0.0000 C   0  0
   24.5000  -15.2500    0.0000 C   0  0
   25.7500  -16.0000    0.0000 O   0  0
   24.5000  -13.8750    0.0000 O   0  0
   26.8750  -15.2500    0.0000 C   0  0
   28.1250  -16.0000    0.0000 C   0  0
   25.7500  -13.1250    0.0000 C   0  0
   26.8750  -13.8750    0.0000 C   0  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  1  2  2  0
  6  7  1  0
  2  3  1  0
  3  4  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C14280

> <Synonyms>
Furfural diethyl acetal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furfural diethyl acetal

> <Canonical_Smiles>
CCOC(OCC)c1occc1

> <MMDid>
10032

> <Molecular_Formula>
C9H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.094295

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   20.7200  -17.5000    0.0000 C   0  0
   22.1200  -17.5000    0.0000 O   0  0
   22.5526  -16.1685    0.0000 C   0  0
   21.4200  -15.3456    0.0000 C   0  0
   20.2874  -16.1685    0.0000 C   0  0
   19.8971  -18.6326    0.0000 N   0  3
   18.4800  -18.6200    0.0000 O   0  0
   20.5185  -19.8659    0.0000 O   0  5
   23.8722  -15.7397    0.0000 C   0  0
   24.9165  -16.6799    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  2  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C14281

> <Synonyms>
5-Nitrofurfural
 5-Nitro-2-furfural
 5-Nitro-2-furaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Nitrofurfural

> <Canonical_Smiles>
[O-][N+](=O)c1oc(C=O)cc1

> <MMDid>
10033

> <Molecular_Formula>
C5H3NO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.006209

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   22.2179  -17.2567    0.0000 C   0  0
   22.6535  -15.9265    0.0000 C   0  0
   21.5182  -15.1010    0.0000 O   0  0
   20.3830  -15.9265    0.0000 C   0  0
   20.8185  -17.2567    0.0000 C   0  0
   23.9991  -15.4909    0.0000 Hg  0  0
   24.0100  -14.0700    0.0000 Cl  0  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  2  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C14282

> <Synonyms>
2-Furylmercury chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Furylmercury chloride

> <Canonical_Smiles>
Cl[Hg]c1occc1

> <MMDid>
10034

> <Molecular_Formula>
C4H3ClHgO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.95305771

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   26.6674  -16.9970    0.0000 C   0  0
   26.6695  -18.3940    0.0000 C   0  0
   25.4565  -16.3003    0.0000 C   0  0
   25.4608  -19.0945    0.0000 C   0  0
   20.6212  -19.1016    0.0000 C   0  0
   21.8301  -18.4013    0.0000 C   0  0
   19.4082  -17.0080    0.0000 C   0  0
   19.4103  -18.4050    0.0000 C   0  0
   24.2477  -17.0006    0.0000 C   0  0
   21.8280  -17.0043    0.0000 C   0  0
   24.2498  -18.3976    0.0000 C   0  0
   20.6170  -16.3077    0.0000 C   0  0
   23.0368  -16.3040    0.0000 C   0  0
   23.0347  -14.9069    0.0000 O   0  0
   18.2015  -19.1053    0.0000 O   0  0
   25.4549  -14.8784    0.0000 O   0  0
   23.0516  -19.1045    0.0000 O   0  0
   16.9741  -18.3991    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  4 11  2  0
  5  6  2  0
  5  8  1  0
  6 10  1  0
  7  8  2  0
  7 12  1  0
  8 15  1  0
  9 11  1  0
  9 13  1  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
  3 16  1  0
  6 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C14283
D03853

> <Synonyms>
2,2'-Dihydroxy-4-methoxybenzophenone
 Dioxybenzone
Dioxybenzone (USP/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2,2'-Dihydroxy-4-methoxybenzophenone

> <Canonical_Smiles>
COc1ccc(C(=O)c2ccccc2O)c(O)c1

> <MMDid>
10035

> <Molecular_Formula>
C14H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.07356

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   25.2700  -19.8100    0.0000 C   0  0
   19.1800  -17.7100    0.0000 C   0  0
   26.4600  -19.1100    0.0000 C   0  0
   19.1800  -19.1100    0.0000 C   0  0
   24.0100  -19.1100    0.0000 C   0  0
   20.3700  -17.0100    0.0000 C   0  0
   26.4600  -17.7100    0.0000 C   0  0
   20.4400  -19.8100    0.0000 C   0  0
   24.0100  -17.7100    0.0000 C   0  0
   21.6300  -17.7100    0.0000 C   0  0
   25.2700  -17.0100    0.0000 C   0  0
   21.6300  -19.1100    0.0000 C   0  0
   22.8200  -17.0100    0.0000 C   0  0
   25.2700  -15.6100    0.0000 O   0  0
   22.8200  -19.8100    0.0000 O   0  0
   22.8200  -15.6100    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  2  4  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  8 12  2  0
  9 11  1  0
  9 13  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C14284

> <Synonyms>
2,2'-Dihydroxybenzophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2'-Dihydroxybenzophenone

> <Canonical_Smiles>
Oc1ccccc1C(=O)c2ccccc2O

> <MMDid>
10036

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   28.7804  -19.1324    0.0000 C   0  0
   22.7048  -17.0373    0.0000 C   0  0
   29.9676  -18.4340    0.0000 C   0  0
   22.7048  -18.4340    0.0000 C   0  0
   27.5233  -18.4340    0.0000 C   0  0
   23.8920  -16.3389    0.0000 C   0  0
   29.9676  -17.0373    0.0000 C   0  0
   23.9618  -19.1324    0.0000 C   0  0
   27.5233  -17.0373    0.0000 C   0  0
   25.1490  -17.0373    0.0000 C   0  0
   28.7804  -16.3389    0.0000 C   0  0
   25.1490  -18.4340    0.0000 C   0  0
   26.3362  -16.3389    0.0000 C   0  0
   26.3362  -14.9422    0.0000 O   0  0
   26.3449  -19.1179    0.0000 O   0  0
   21.4915  -19.1482    0.0000 O   0  0
   20.2601  -18.4512    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  8 12  2  0
  9 11  1  0
  9 13  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14285
D05309
DB01428

> <Synonyms>
2-Hydroxy-4-methoxybenzophenone
 Oxybenzone
Oxybenzone (USP/INN)
 Uvinul 40 (TN)
Oxybenzone

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
2-Hydroxy-4-methoxybenzophenone

> <Canonical_Smiles>
COc1ccc(C(=O)c2ccccc2)c(O)c1

> <MMDid>
10037

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   28.4200  -18.1300    0.0000 C   0  0
   28.4200  -19.5300    0.0000 C   0  0
   29.6100  -20.2300    0.0000 C   0  0
   30.8700  -19.5300    0.0000 C   0  0
   30.8700  -18.1300    0.0000 C   0  0
   29.6100  -17.4300    0.0000 C   0  0
   33.2500  -19.5300    0.0000 C   0  0
   33.2500  -18.1300    0.0000 C   0  0
   32.0600  -17.4300    0.0000 C   0  0
   34.5100  -20.2300    0.0000 C   0  0
   35.7000  -19.5300    0.0000 C   0  0
   35.7000  -18.1300    0.0000 C   0  0
   34.5100  -17.4300    0.0000 C   0  0
   27.2300  -20.2300    0.0000 O   0  0
   36.8900  -20.2300    0.0000 O   0  0
   33.1800  -16.5900    0.0000 O   0  0
   32.6900  -15.2600    0.0000 C   0  0
   31.2900  -15.2600    0.0000 C   0  0
   30.9400  -16.5900    0.0000 C   0  0
   30.3800  -14.2800    0.0000 C   0  0
   28.9800  -14.5600    0.0000 C   0  0
   28.5600  -15.8900    0.0000 C   0  0
   29.5400  -16.9400    0.0000 C   0  0
   33.4600  -14.0700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2 14  1  0
 11 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  2  0
 17 24  2  0
M  END
> <Source_Id>
C14286
D05456
DB04824

> <Synonyms>
Phenolphthalein
 3,3-Bis(4-hydroxyphenyl)phthalide
Phenolphthalein (INN)
 Modane (TN)
Phenolphthalein

> <Source>
KEGG_Compound
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Phenolphthalein

> <Canonical_Smiles>
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4

> <MMDid>
10038

> <Molecular_Formula>
C20H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.08921

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
   20.3751  -19.4300    0.0000 C   0  0
   19.1569  -17.3334    0.0000 C   0  0
   24.0066  -17.3200    0.0000 C   0  0
   22.8000  -19.4234    0.0000 C   0  0
   21.5817  -17.3268    0.0000 C   0  0
   20.3712  -18.0301    0.0000 C   0  0
   22.7961  -18.0234    0.0000 C   0  0
   19.1646  -20.1333    0.0000 C   0  0
   17.9464  -18.0367    0.0000 C   0  0
   25.2210  -18.0167    0.0000 C   0  0
   24.0143  -20.1201    0.0000 C   0  0
   17.9502  -19.4367    0.0000 C   0  0
   25.2248  -19.4167    0.0000 C   0  0
   16.7397  -20.1401    0.0000 O   0  0
   26.4392  -20.1134    0.0000 O   0  0
   26.4270  -17.3158    0.0000 C   0  0
   24.0180  -21.4900    0.0000 C   0  0
   19.1682  -21.5600    0.0000 C   0  0
   16.7227  -17.3344    0.0000 C   0  0
   27.6544  -18.0203    0.0000 C   0  0
   26.4925  -15.4005    0.0000 C   0  0
   27.6734  -16.5917    0.0000 C   0  0
   15.5066  -18.0406    0.0000 C   0  0
   16.7193  -15.4700    0.0000 C   0  0
   15.5400  -16.6600    0.0000 C   0  0
   20.3912  -22.2621    0.0000 C   0  0
   17.9664  -22.2579    0.0000 C   0  0
   20.3877  -20.8518    0.0000 C   0  0
   25.2263  -22.1833    0.0000 C   0  0
   22.5215  -22.2668    0.0000 C   0  0
   25.2225  -20.7902    0.0000 C   0  0
  1  6  2  0
  1  8  1  0
  2  6  1  0
  2  9  2  0
  3  7  2  0
  3 10  1  0
  4  7  1  0
  4 11  2  0
  5  6  1  0
  5  7  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 10 16  1  0
 11 17  1  0
  8 18  1  0
  9 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  0
 18 26  1  0
 18 27  1  0
 18 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END
> <Source_Id>
C14287

> <Synonyms>
4,4'-Methylenebis(2,6-di-tert-butylphenol)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Methylenebis(2,6-di-tert-butylphenol)

> <Canonical_Smiles>
CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <MMDid>
10039

> <Molecular_Formula>
C29H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.33413

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   21.2748  -18.6762    0.0000 C   0  0
   20.0907  -16.6382    0.0000 C   0  0
   24.8047  -16.6252    0.0000 C   0  0
   23.6318  -18.6697    0.0000 C   0  0
   22.4476  -16.6318    0.0000 C   0  0
   21.2710  -17.3154    0.0000 C   0  0
   23.6280  -17.3089    0.0000 C   0  0
   20.0982  -19.3598    0.0000 C   0  0
   18.9141  -17.3219    0.0000 C   0  0
   25.9851  -17.3024    0.0000 C   0  0
   24.8121  -19.3469    0.0000 C   0  0
   18.9178  -18.6827    0.0000 C   0  0
   25.9888  -18.6632    0.0000 C   0  0
   17.6908  -19.3956    0.0000 N   0  0
   27.2002  -19.3583    0.0000 N   0  0
  1  6  2  0
  1  8  1  0
  2  6  1  0
  2  9  2  0
  3  7  2  0
  3 10  1  0
  4  7  1  0
  4 11  2  0
  5  6  1  0
  5  7  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14288

> <Synonyms>
4,4'-Methylenedianiline
 4,4'-Diaminodiphenylmethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Methylenedianiline

> <Canonical_Smiles>
Nc1ccc(Cc2ccc(N)cc2)cc1

> <MMDid>
10040

> <Molecular_Formula>
C13H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.115698

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   16.4664  -18.6980    0.0000 C   0  0
   16.4519  -17.2611    0.0000 C   0  0
   28.5999  -18.5744    0.0000 C   0  0
   28.6554  -17.1374    0.0000 C   0  0
   17.7235  -19.3940    0.0000 C   0  0
   17.6945  -16.5395    0.0000 C   0  0
   27.3573  -19.2958    0.0000 C   0  0
   27.3282  -16.4413    0.0000 C   0  0
   21.3664  -21.3783    0.0000 C   0  0
   21.2961  -14.4813    0.0000 C   0  0
   23.7557  -21.3541    0.0000 C   0  0
   23.6853  -14.4570    0.0000 C   0  0
   20.1648  -20.7008    0.0000 C   0  0
   20.1086  -15.1832    0.0000 C   0  0
   24.9432  -20.6522    0.0000 C   0  0
   24.8870  -15.1346    0.0000 C   0  0
   18.9491  -18.6440    0.0000 C   0  0
   18.9350  -17.2645    0.0000 C   0  0
   26.1167  -18.5708    0.0000 C   0  0
   26.1027  -17.1915    0.0000 C   0  0
   22.5540  -20.6765    0.0000 O   0  0
   22.4978  -15.1588    0.0000 O   0  0
   20.1508  -19.3215    0.0000 O   0  0
   20.1226  -16.5626    0.0000 O   0  0
   24.9291  -19.2727    0.0000 O   0  0
   24.9011  -16.5140    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5 17  2  0
  6 18  2  0
  7 19  2  0
  8 20  2  0
  9 13  1  0
  9 21  1  0
 10 14  1  0
 10 22  1  0
 11 15  1  0
 11 21  1  0
 12 16  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 18  1  0
 17 23  1  0
 18 24  1  0
 19 20  1  0
 19 25  1  0
 20 26  1  0
M  END
> <Source_Id>
C14289

> <Synonyms>
Dibenzo-18-crown-6

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibenzo-18-crown-6

> <Canonical_Smiles>
C1COc2ccccc2OCCOCCOc3ccccc3OCCO1

> <MMDid>
10041

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   27.2413  -15.6157    0.0000 C   0  0
   27.2413  -16.9463    0.0000 C   0  0
   25.9808  -14.9155    0.0000 C   0  0
   26.0508  -17.7166    0.0000 C   0  0
   24.7903  -15.6157    0.0000 C   0  0
   18.7677  -17.8567    0.0000 C   0  0
   20.0282  -17.0864    0.0000 C   0  0
   20.0983  -19.9575    0.0000 C   0  0
   23.6698  -19.1172    0.0000 C   0  0
   24.7903  -17.0864    0.0000 C   0  0
   18.7677  -19.2573    0.0000 C   0  0
   21.2888  -17.7866    0.0000 C   0  0
   21.2888  -19.1872    0.0000 C   0  0
   22.4794  -19.8875    0.0000 C   0  0
   23.6698  -17.7866    0.0000 C   0  0
   22.5494  -21.2181    0.0000 O   0  0
   22.4093  -17.0864    0.0000 O   0  0
   17.5379  -17.1670    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 11  1  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 15  1  0
 12 13  2  0
 12 17  1  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
  6 18  1  0
M  END
> <Source_Id>
C14290
DB04274

> <Synonyms>
7-Hydroxyflavanone
5,4'-Dideoxyflavanone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
7-Hydroxyflavanone

> <Canonical_Smiles>
Oc1ccc2C(=O)CC(Oc2c1)c3ccccc3

> <MMDid>
10042

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   20.9409  -16.5382    0.0000 C   0  0
   20.9568  -19.3428    0.0000 C   0  0
   19.7445  -18.6521    0.0000 C   0  0
   19.7365  -17.2497    0.0000 C   0  0
   20.9338  -15.1354    0.0000 O   0  0
   19.7286  -14.4376    0.0000 C   0  0
   18.5163  -15.1354    0.0000 N   0  0
   19.7286  -13.0350    0.0000 O   0  0
   18.5163  -16.5382    0.0000 C   0  0
   22.0982  -18.6384    0.0000 C   0  0
   22.1538  -17.2405    0.0000 C   0  0
   23.4792  -16.7899    0.0000 O   0  0
   24.3151  -17.9137    0.0000 C   0  0
   23.5024  -19.0543    0.0000 C   0  0
   25.7177  -17.8993    0.0000 C   0  0
   24.6837  -19.2660    0.0000 C   0  0
  6  7  1  0
  7  9  1  0
  2  3  2  0
  3  4  1  0
  4  1  2  0
  5  1  1  0
  1 11  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 10  2  1  0
 13 16  1  0
  6  8  2  0
M  END
> <Source_Id>
C14291

> <Synonyms>
Carbofuran
 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbofuran

> <Canonical_Smiles>
CNC(=O)Oc1cccc2CC(C)(C)Oc12

> <MMDid>
10043

> <Molecular_Formula>
C12H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.105194

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   18.8479  -17.1554    0.0000 C   0  0
   26.1224  -17.1777    0.0000 C   0  0
   18.8435  -18.5554    0.0000 C   0  0
   26.1182  -18.5779    0.0000 C   0  0
   21.2684  -18.5628    0.0000 C   0  0
   23.6932  -18.5703    0.0000 C   0  0
   21.2727  -17.1629    0.0000 C   0  0
   23.6276  -17.1703    0.0000 C   0  0
   20.0625  -16.4592    0.0000 C   0  0
   24.9121  -16.4740    0.0000 C   0  0
   20.0538  -19.2591    0.0000 C   0  0
   24.9036  -19.2741    0.0000 C   0  0
   22.4873  -16.4666    0.0000 C   0  0
   20.0667  -15.0591    0.0000 O   0  0
   24.9165  -15.0741    0.0000 O   0  0
   20.0495  -20.6590    0.0000 Cl  0  0
   24.8993  -20.6741    0.0000 Cl  0  0
  1  3  2  0
  1  9  1  0
  2  4  2  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5  7  1  0
  5 11  2  0
  6  8  1  0
  6 12  2  0
  7  9  2  0
  7 13  1  0
  8 10  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
M  END
> <Source_Id>
C14292

> <Synonyms>
Dichlorophen
 2,2'-Methylenebis(4-chlorophenol)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dichlorophen

> <Canonical_Smiles>
Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O

> <MMDid>
10044

> <Molecular_Formula>
C13H10Cl2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.00578542

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.7140  -14.7387    0.0000 C   0  0
   22.2739  -16.0767    0.0000 O   0  0
   23.8377  -13.9973    0.0000 C   0  0
   21.5730  -13.9105    0.0000 C   0  0
   20.8723  -16.0767    0.0000 C   0  0
   25.0482  -14.7214    0.0000 O   0  0
   20.4377  -14.7387    0.0000 C   0  0
   20.0382  -17.2119    0.0000 N   0  3
   26.2645  -14.0669    0.0000 C   0  0
   18.6424  -17.0671    0.0000 O   0  0
   20.6231  -18.5035    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
  8 11  1  0
  5  7  2  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C14293

> <Synonyms>
5-Nitro-2-furfuryl methyl ether
 NF 45

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Nitro-2-furfuryl methyl ether

> <Canonical_Smiles>
COCc1oc(cc1)[N+](=O)[O-]

> <MMDid>
10045

> <Molecular_Formula>
C6H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.037509

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    9.4037  -12.1875    0.0000 C   0  0
    9.3959  -13.5873    0.0000 C   0  0
   10.6071  -14.2942    0.0000 C   0  0
   11.8192  -13.6012    0.0000 C   0  0
   11.8271  -12.2014    0.0000 C   0  0
   10.6232  -11.4946    0.0000 C   0  0
    8.1799  -14.2809    0.0000 O   0  0
   13.0440  -11.5095    0.0000 C   0  0
   14.1818  -12.2171    0.0000 C   0  0
   11.8229  -10.8042    0.0000 C   0  0
   14.2480  -10.7973    0.0000 C   0  0
   14.2388  -13.6104    0.0000 C   0  0
   15.4463  -14.3182    0.0000 C   0  0
   16.6633  -13.6262    0.0000 C   0  0
   16.6723  -12.2263    0.0000 C   0  0
   15.4645  -11.5187    0.0000 C   0  0
   17.8790  -14.3385    0.0000 O   0  0
   14.2800   -9.3800    0.0000 C   0  0
   15.5079   -8.7075    0.0000 C   0  0
   16.7148   -9.4415    0.0000 O   0  0
   15.5396   -7.2800    0.0000 O   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C14294

> <Synonyms>
Diphenolic acid
 4,4-Bis(4-hydroxyphenyl)pentanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diphenolic acid

> <Canonical_Smiles>
CC(CCC(=O)O)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
10046

> <Molecular_Formula>
C17H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.12051

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   17.5552  -15.2514    0.0000 C   0  0  2  0  0  0
   17.5552  -16.6456    0.0000 C   0  0
   18.9494  -15.2514    0.0000 C   0  0  2  0  0  0
   18.9521  -16.6459    0.0000 N   0  0
   20.2782  -17.0773    0.0000 C   0  0
   21.0986  -15.9443    0.0000 C   0  0
   20.2737  -14.8150    0.0000 S   0  0
   16.3416  -14.5482    0.0000 C   0  0  1  0  0  0
   15.1415  -15.2451    0.0000 C   0  0
   20.7152  -18.4011    0.0000 C   0  0
   22.0749  -18.6830    0.0000 O   0  0
   19.6861  -19.4366    0.0000 O   0  0
   16.5675  -17.6331    0.0000 O   0  0
   16.3428  -13.1541    0.0000 O   0  0
   23.2990  -17.9669    0.0000 C   0  0
   24.5098  -18.6658    0.0000 O   0  0
   25.7204  -17.9669    0.0000 C   0  0
   26.9310  -18.6658    0.0000 C   0  0
   25.7204  -16.5689    0.0000 O   0  0
   22.5078  -15.9398    0.0000 C   0  0
   22.8696  -14.5895    0.0000 O   0  0
   24.2199  -14.2277    0.0000 C   0  0
   24.5818  -12.8774    0.0000 N   0  0
   25.2079  -15.2156    0.0000 O   0  0
   30.4781  -16.2884    0.0000 O   0  0
  8  9  1  0
  1  2  1  1
  5 10  1  0
  2  4  1  0
 10 11  1  0
  3  1  1  0
 10 12  2  0
  3  4  1  0
  2 13  2  0
  4  5  1  0
  8 14  1  1
  5  6  2  0
  6  7  1  0
  3  7  1  1
  1  8  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C14295

> <Synonyms>
Ritipenem acoxil hydrate
 Penemac
 FC/TA-891

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ritipenem acoxil hydrate

> <Canonical_Smiles>
O.C[C@@H](O)[C@H]1[C@H]2SC(=C(N2C1=O)C(=O)OCOC(=O)C)COC(=O)N

> <MMDid>
10047

> <Molecular_Formula>
C13H18N2O9S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.073304

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   24.0555  -16.8027    0.0000 C   0  0
   24.0555  -18.2073    0.0000 C   0  0
   25.2719  -18.9096    0.0000 C   0  0
   26.4885  -18.2073    0.0000 C   0  0
   26.4885  -16.8027    0.0000 C   0  0
   25.2719  -16.1004    0.0000 C   0  0
   28.9213  -18.2073    0.0000 C   0  0
   28.9213  -16.8027    0.0000 C   0  0
   27.7049  -16.1004    0.0000 C   0  0
   30.1378  -18.9096    0.0000 C   0  0
   31.3542  -18.2073    0.0000 C   0  0
   31.3542  -16.8027    0.0000 C   0  0
   30.1378  -16.1004    0.0000 C   0  0
   22.8391  -16.1004    0.0000 O   0  0
   27.7049  -14.6957    0.0000 C   0  0
   28.9234  -13.9922    0.0000 C   0  0
   26.4905  -13.9946    0.0000 C   0  0
   25.2920  -14.6867    0.0000 C   0  0
   30.1239  -14.6855    0.0000 C   0  0
   31.3404  -13.9833    0.0000 C   0  0
   31.3405  -12.5786    0.0000 C   0  0
   30.1400  -11.8854    0.0000 C   0  0
   28.9235  -12.5875    0.0000 C   0  0
   32.5748  -18.9119    0.0000 O   0  0
   33.7762  -18.2182    0.0000 C   0  0
   34.9665  -18.9053    0.0000 C   0  0
   36.1622  -18.2147    0.0000 N   0  0
   37.3554  -18.9035    0.0000 C   0  0
   36.1622  -16.8030    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  1 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source_Id>
C14296
D03911

> <Synonyms>
Droloxifene
 3-Hydroxytamoxifen
Droloxifene (USAN/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Droloxifene

> <Canonical_Smiles>
CC\C(=C(\c1ccc(OCCN(C)C)cc1)/c2cccc(O)c2)\c3ccccc3

> <MMDid>
10048

> <Molecular_Formula>
C26H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.219829

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   17.0100  -19.3200    0.0000 C   0  0
   17.0100  -20.7200    0.0000 C   0  0
   18.2224  -21.4200    0.0000 C   0  0
   19.4349  -20.7200    0.0000 C   0  0
   19.4349  -19.3200    0.0000 C   0  0
   18.2224  -18.6200    0.0000 C   0  0
   20.6660  -18.6090    0.0000 C   0  0
   21.8712  -19.3047    0.0000 C   0  0
   23.0835  -18.6046    0.0000 C   0  0
   23.0835  -17.2046    0.0000 C   0  0
   21.8783  -16.5089    0.0000 C   0  0
   20.6659  -17.2090    0.0000 C   0  0
   15.7976  -21.4200    0.0000 O   0  0
   24.3014  -16.5012    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  2 13  1  0
 10 14  1  0
M  END
> <Source_Id>
C14297

> <Synonyms>
4,4'-Dihydroxybiphenyl
 4,4'-Biphenyldiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dihydroxybiphenyl

> <Canonical_Smiles>
Oc1ccc(cc1)c2ccc(O)cc2

> <MMDid>
10049

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.8129  -18.4460    0.0000 C   0  0
   18.8050  -19.8480    0.0000 C   0  0
   20.0181  -20.5560    0.0000 C   0  0
   21.2321  -19.8619    0.0000 C   0  0
   21.2400  -18.4599    0.0000 C   0  0
   20.0342  -17.7520    0.0000 C   0  0
   17.5871  -20.5427    0.0000 O   0  0
   22.4587  -17.7669    0.0000 C   0  0
   23.6684  -18.4757    0.0000 C   0  0
   23.6554  -19.8711    0.0000 C   0  0
   24.8648  -20.5800    0.0000 C   0  0
   26.0837  -19.8869    0.0000 C   0  0
   26.0927  -18.4849    0.0000 C   0  0
   24.8830  -17.7761    0.0000 C   0  0
   27.2931  -20.5958    0.0000 O   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  8  1  0
 12 15  1  0
M  END
> <Source_Id>
C14298

> <Synonyms>
Bis(4-hydroxyphenyl)methane
 4,4'-Dihydroxydiphenylmethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(4-hydroxyphenyl)methane

> <Canonical_Smiles>
Oc1ccc(Cc2ccc(O)cc2)cc1

> <MMDid>
10050

> <Molecular_Formula>
C13H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.08373

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   21.2044  -18.0931    0.0000 N   0  0
   21.2044  -19.4938    0.0000 C   0  0
   22.4204  -20.1941    0.0000 N   0  0
   23.6292  -19.4938    0.0000 C   0  0
   23.6292  -18.0931    0.0000 N   0  0
   22.4204  -17.3927    0.0000 C   0  0
   22.4069  -15.9920    0.0000 Cl  0  0
   19.9875  -20.1870    0.0000 N   0  0
   24.8335  -20.1941    0.0000 N   0  0
   26.0432  -19.4867    0.0000 C   0  0
   27.2529  -20.1870    0.0000 C   0  0
   18.7707  -19.4867    0.0000 C   0  0
   17.5630  -20.1861    0.0000 C   0  0
   18.7690  -18.0600    0.0000 C   0  0
   17.5378  -18.7773    0.0000 C   0  0
   18.7600  -16.6600    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  2  8  1  0
  2  3  1  0
  4  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
  5  6  2  0
  8 12  1  0
  6  1  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  3  0
M  END
> <Source_Id>
C14299

> <Synonyms>
Cyanazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanazine

> <Canonical_Smiles>
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1

> <MMDid>
10051

> <Molecular_Formula>
C9H13ClN6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.08902171

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   17.6023  -17.2786    0.0000 C   0  0
   17.6034  -18.6688    0.0000 C   0  0
   18.8055  -16.5825    0.0000 C   0  0
   18.8078  -19.3630    0.0000 C   0  0
   20.0101  -17.2766    0.0000 C   0  0
   20.0113  -18.6668    0.0000 C   0  0
   21.2135  -16.5806    0.0000 C   0  0
   21.2158  -19.3609    0.0000 C   0  0
   22.4179  -17.2748    0.0000 O   0  0
   22.4190  -18.6649    0.0000 O   0  0
   23.6108  -16.5844    0.0000 C   0  0
   24.8259  -17.2848    0.0000 C   0  0
   23.5923  -19.3407    0.0000 C   0  0
   24.7826  -18.6519    0.0000 C   0  0
   21.2124  -15.1658    0.0000 O   0  0
   21.2167  -20.9351    0.0000 O   0  0
   26.0537  -16.5743    0.0000 C   0  0
   25.9807  -19.3416    0.0000 C   0  0
   27.1939  -18.6393    0.0000 C   0  0
   27.2639  -17.2716    0.0000 C   0  0
   28.4423  -16.5898    0.0000 C   0  0
   28.3733  -19.3184    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 12 17  1  0
 14 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C14300

> <Synonyms>
Di-n-pentyl phthalate
 Diamyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di-n-pentyl phthalate

> <Canonical_Smiles>
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC

> <MMDid>
10052

> <Molecular_Formula>
C18H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.18311

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   24.2751  -18.3836    0.0000 C   0  0
   23.0630  -17.6809    0.0000 C   0  0
   24.2751  -19.7828    0.0000 C   0  0
   25.4928  -17.6809    0.0000 C   0  0
   21.8510  -18.3776    0.0000 C   0  0
   23.0630  -16.2757    0.0000 C   0  0
   25.4928  -20.4795    0.0000 C   0  0
   26.6991  -18.3836    0.0000 C   0  0
   21.8510  -19.7771    0.0000 C   0  0
   20.6390  -17.6809    0.0000 C   0  0
   24.2808  -15.5788    0.0000 Cl  0  0
   21.8510  -15.5788    0.0000 Cl  0  0
   24.4156  -16.6445    0.0000 Cl  0  0
   26.6991  -19.7828    0.0000 C   0  0
   20.6390  -20.4795    0.0000 C   0  0
   19.4270  -18.3776    0.0000 C   0  0
   19.4270  -19.7771    0.0000 C   0  0
   18.2148  -20.4795    0.0000 Cl  0  0
   27.9009  -20.4770    0.0000 Cl  0  0
   23.0300  -19.1100    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 10 16  1  0
 15 17  1  0
 17 18  1  0
  8 14  2  0
 16 17  2  0
 14 19  1  0
  2 20  1  0
M  END
> <Source_Id>
C14301

> <Synonyms>
Dicofol
 Kelthane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dicofol

> <Canonical_Smiles>
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl

> <MMDid>
10053

> <Molecular_Formula>
C14H9Cl5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.90960355

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   20.9404  -15.8290    0.0000 C   0  0
   22.1310  -17.9301    0.0000 C   0  0
   22.1310  -15.1287    0.0000 C   0  0
   20.9404  -17.2297    0.0000 C   0  0
   23.3216  -17.2297    0.0000 C   0  0
   23.3216  -15.8290    0.0000 C   0  0
   22.1310  -13.7280    0.0000 C   0  0
   19.6798  -17.9301    0.0000 N   0  3
   24.5822  -17.9301    0.0000 N   0  3
   19.6798  -19.3307    0.0000 O   0  0
   24.5822  -19.3307    0.0000 O   0  5
   18.4892  -17.2297    0.0000 O   0  5
   25.7728  -17.2297    0.0000 O   0  0
   24.5822  -15.1287    0.0000 O   0  0
   23.3440  -13.0277    0.0000 C   0  0
   20.9180  -13.0277    0.0000 C   0  0
   19.7219  -13.7184    0.0000 C   0  0
  1  3  2  0
  1  4  1  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  6  2  0
  5  9  1  0
  6 14  1  0
  8 10  2  0
  8 12  1  0
  9 11  1  0
  9 13  2  0
  7 15  1  0
  7 16  1  0
 16 17  1  0
M  CHG  4   8   1   9   1  11  -1  12  -1
M  END
> <Source_Id>
C14302

> <Synonyms>
Dinoseb
 2,4-Dinitro-6-(1-methylpropyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dinoseb

> <Canonical_Smiles>
CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
10054

> <Molecular_Formula>
C10H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.074623

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.8191  -19.5730    0.0000 C   0  0  1  0  0  0
   27.6649  -20.2360    0.0000 C   0  0
   28.8247  -18.2474    0.0000 C   0  0  2  0  0  0
   31.2494  -19.6015    0.0000 C   0  0
   26.5163  -19.5558    0.0000 C   0  0
   27.6649  -21.5671    0.0000 C   0  0
   27.6878  -17.5730    0.0000 C   0  0
   29.9847  -17.5958    0.0000 C   0  0
   28.8191  -16.7791    0.0000 C   0  0
   31.1979  -18.2758    0.0000 C   0  0
   25.3563  -20.2245    0.0000 C   0  0
   26.5269  -18.2300    0.0000 C   0  0
   26.5048  -22.2243    0.0000 C   0  0
   25.3508  -21.5557    0.0000 C   0  0
   24.2022  -19.5558    0.0000 C   0  0
   24.2022  -22.2186    0.0000 C   0  0
   22.9845  -20.2245    0.0000 C   0  0
   22.9775  -21.5557    0.0000 C   0  0
   21.7508  -22.3267    0.0000 O   0  0
   29.9852  -16.3337    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  2  0
M  END
> <Source_Id>
C14303
LMST02010007

> <Synonyms>
Equilenin
 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one
LMST02010007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Equilenin

> <Canonical_Smiles>
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
10055

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   18.7199  -16.0632    0.0000 C   0  0
   20.1231  -16.0632    0.0000 O   0  0
   20.5567  -14.7287    0.0000 C   0  0
   19.4215  -13.9039    0.0000 C   0  0
   18.2863  -14.7287    0.0000 C   0  0
   17.8951  -17.1984    0.0000 N   0  3
   16.4814  -17.1903    0.0000 O   0  0
   18.4582  -18.4634    0.0000 O   0  5
   21.8793  -14.2989    0.0000 C   0  0
   22.9260  -15.2413    0.0000 C   0  0
   24.2695  -14.8049    0.0000 C   0  0
   22.6385  -16.5941    0.0000 C   0  0
   25.3981  -15.6248    0.0000 O   0  0
   26.5266  -14.8049    0.0000 C   0  0
   26.0956  -13.4782    0.0000 N   0  0
   24.7007  -13.4781    0.0000 N   0  0
   21.3542  -17.1658    0.0000 O   0  0
   21.5011  -18.5639    0.0000 C   0  0
   22.8762  -18.8562    0.0000 C   0  0
   23.5791  -17.6388    0.0000 C   0  0
   27.8427  -15.2326    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  2  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 12 20  2  0
 14 21  2  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C14304

> <Synonyms>
Furamizole
 NF 161

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Furamizole

> <Canonical_Smiles>
[O-][N+](=O)c1oc(\C=C(\C2=NNC(=N)O2)/c3occc3)cc1

> <MMDid>
10056

> <Molecular_Formula>
C12H8N4O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.049471

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   28.8846  -16.9548    0.0000 C   0  0
   19.2233  -19.8838    0.0000 C   0  0
   17.9830  -17.8001    0.0000 C   0  0
   20.4263  -19.1677    0.0000 C   0  0
   19.1860  -17.0840    0.0000 C   0  0
   27.6816  -17.6709    0.0000 C   0  0
   26.4599  -16.9871    0.0000 C   0  0
   25.2569  -17.7032    0.0000 C   0  0
   24.0353  -17.0195    0.0000 C   0  0
   22.8323  -17.7355    0.0000 C   0  0
   18.0016  -19.1999    0.0000 C   0  0
   20.4076  -17.7677    0.0000 C   0  0
   16.7986  -19.9160    0.0000 O   0  0
   21.6106  -17.0517    0.0000 O   0  0
  1  6  1  0
  2  4  2  0
  2 11  1  0
  3  5  1  0
  3 11  2  0
  4 12  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 14  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14305

> <Synonyms>
4-Hexyloxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hexyloxyphenol

> <Canonical_Smiles>
CCCCCCOc1ccc(O)cc1

> <MMDid>
10057

> <Molecular_Formula>
C12H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.13068

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   25.3840  -14.6432    0.0000 C   0  0
   24.1736  -15.2977    0.0000 C   0  0
   22.9632  -14.5737    0.0000 C   0  0
   21.8340  -15.3150    0.0000 C   0  0
   21.3937  -16.6585    0.0000 O   0  0
   20.6872  -14.4868    0.0000 C   0  0
   19.9923  -16.6585    0.0000 C   0  0
   19.5522  -15.3150    0.0000 C   0  0
   19.1640  -17.7994    0.0000 N   0  3
   17.7684  -17.6489    0.0000 O   0  0
   19.7374  -19.0794    0.0000 O   0  5
   26.5142  -15.4227    0.0000 N   0  0
   25.3901  -13.2309    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  7  8  2  0
  1 12  1  0
  1 13  2  0
M  CHG  2   9   1  11  -1
M  END
> <Source_Id>
C14306

> <Synonyms>
Nitrofurylacrylamide
 Z-Furan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitrofurylacrylamide

> <Canonical_Smiles>
NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-]

> <MMDid>
10058

> <Molecular_Formula>
C7H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.032758

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   24.1518  -18.5355    0.0000 C   0  0  1  0  0  0
   23.0097  -19.1915    0.0000 C   0  0  1  0  0  0
   24.1573  -17.2239    0.0000 C   0  0  2  0  0  0
   26.5565  -18.5637    0.0000 C   0  0
   21.8733  -18.5185    0.0000 C   0  0  1  0  0  0
   23.0097  -20.5086    0.0000 C   0  0
   23.0324  -16.5566    0.0000 C   0  0
   25.3051  -16.5792    0.0000 C   0  0  2  0  0  0
   24.1518  -15.7711    0.0000 C   0  0
   26.5055  -17.2520    0.0000 C   0  0
   20.7255  -19.1801    0.0000 C   0  0
   21.8145  -17.2067    0.0000 C   0  0  2  0  0  0
   21.8619  -21.1589    0.0000 C   0  0
   25.2995  -14.9857    0.0000 O   0  0
   20.7200  -20.4973    0.0000 C   0  0
   19.5835  -18.5185    0.0000 C   0  0
   19.5835  -21.1532    0.0000 C   0  0
   18.3794  -19.1801    0.0000 C   0  0
   18.4418  -20.4973    0.0000 C   0  0
   17.2183  -21.2448    0.0000 O   0  0
   20.6230  -16.4579    0.0000 C   0  0
   19.4382  -17.2211    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  1
 21 22  1  0
M  END
> <Source_Id>
C14307

> <Synonyms>
11beta-Chloromethylestradiol
 Org 4333

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta-Chloromethylestradiol

> <Canonical_Smiles>
C[C@]12C[C@H](CCl)[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
10059

> <Molecular_Formula>
C19H25ClO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.15430771

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   27.0324  -16.0093    0.0000 C   0  0
   25.7687  -16.6411    0.0000 C   0  0
   24.5752  -15.9391    0.0000 C   0  0
   23.3818  -16.5709    0.0000 C   0  0
   22.1883  -15.8689    0.0000 C   0  0
   20.9246  -16.5007    0.0000 C   0  0
   27.0324  -14.6052    0.0000 O   0  0
   28.2259  -16.7113    0.0000 O   0  0
   24.5752  -14.5350    0.0000 C   0  0
   29.4895  -16.0093    0.0000 C   0  0
   30.6830  -16.7815    0.0000 C   0  0
   29.4895  -14.6052    0.0000 C   0  0
   19.7311  -15.7987    0.0000 C   0  0
   18.4674  -16.4305    0.0000 C   0  0
   17.2740  -15.7285    0.0000 C   0  0
   16.0103  -16.3603    0.0000 C   0  0
   14.8168  -15.6582    0.0000 C   0  0
   13.5531  -16.2901    0.0000 C   0  0
   14.8168  -17.0623    0.0000 O   0  0
   13.6009  -17.7644    0.0000 C   0  0
   19.7400  -14.4200    0.0000 C   0  0
   14.8400  -14.2800    0.0000 C   0  0
  1  7  2  0
  1  8  1  0
  1  2  1  0
  2  3  2  0
  3  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 17 22  1  0
M  END
> <Source_Id>
C14308

> <Synonyms>
Methoprene
 (E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methoprene

> <Canonical_Smiles>
COC(C)(C)CCCC(C)C\C=C\C(=C\C(=O)OC(C)C)\C

> <MMDid>
10060

> <Molecular_Formula>
C19H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.250795

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   20.5800  -18.7600    0.0000 C   0  0
   21.7700  -19.4600    0.0000 C   0  0
   21.7700  -16.6600    0.0000 C   0  0
   25.4100  -18.7600    0.0000 C   0  0
   25.4100  -17.3600    0.0000 C   0  0
   24.2200  -19.4600    0.0000 C   0  0
   24.2200  -16.6600    0.0000 C   0  0
   20.5800  -17.3600    0.0000 C   0  0
   22.9600  -18.7600    0.0000 C   0  0
   22.9600  -17.3600    0.0000 C   0  0
   19.3900  -16.6600    0.0000 O   0  0
  1  2  1  0
  1  8  2  0
  2  9  2  0
  3  8  1  0
  3 10  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 10  1  0
M  END
> <Source_Id>
C14309

> <Synonyms>
5,6,7,8-Tetrahydro-2-naphthol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6,7,8-Tetrahydro-2-naphthol

> <Canonical_Smiles>
Oc1ccc2CCCCc2c1

> <MMDid>
10061

> <Molecular_Formula>
C10H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.088815

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   21.8400  -19.4600    0.0000 C   0  0
   23.0300  -18.7600    0.0000 C   0  0
   20.6500  -18.7600    0.0000 C   0  0
   23.0300  -17.3600    0.0000 C   0  0
   20.6500  -17.3600    0.0000 C   0  0
   24.2900  -16.6600    0.0000 C   0  0
   21.8400  -16.6600    0.0000 N   0  0
   21.8400  -20.8600    0.0000 N   0  0
   24.2900  -15.2600    0.0000 O   0  0
   25.4800  -17.3600    0.0000 O   0  0
   24.2900  -19.4600    0.0000 Cl  0  0
   19.3900  -19.4600    0.0000 Cl  0  0
   19.3900  -16.6600    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  2  4  1  0
  2 11  1  0
  3  5  2  0
  3 12  1  0
  4  6  1  0
  4  7  2  0
  5  7  1  0
  5 13  1  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C14310

> <Synonyms>
Picloram
 4-Amino-3,5,6-trichloropyridine-2-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Picloram

> <Canonical_Smiles>
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl

> <MMDid>
10062

> <Molecular_Formula>
C6H3Cl3N2O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.92601113

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   26.4683  -17.0165    0.0000 C   0  0
   21.6186  -17.0125    0.0000 C   0  0
   22.8293  -19.1135    0.0000 C   0  0
   20.3356  -17.7115    0.0000 C   0  0
   21.6164  -19.8125    0.0000 C   0  0
   25.2553  -17.7155    0.0000 C   0  0
   24.0434  -17.0145    0.0000 C   0  0
   22.8304  -17.7135    0.0000 C   0  0
   20.4045  -19.1114    0.0000 C   0  0
   19.1915  -19.8104    0.0000 O   0  0
  1  6  1  0
  2  4  2  0
  2  8  1  0
  3  5  1  0
  3  8  2  0
  4  9  1  0
  5  9  2  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
M  END
> <Source_Id>
C14311

> <Synonyms>
4-Propylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Propylphenol

> <Canonical_Smiles>
CCCc1ccc(O)cc1

> <MMDid>
10063

> <Molecular_Formula>
C9H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.088815

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   23.6323  -19.7961    0.0000 C   0  0
   21.2075  -19.7961    0.0000 C   0  0
   22.4199  -17.6961    0.0000 C   0  0
   27.2696  -20.4961    0.0000 C   0  0
   26.0572  -18.3961    0.0000 C   0  0
   17.5701  -20.4961    0.0000 C   0  0
   18.7825  -18.3961    0.0000 C   0  0
   26.0572  -19.7961    0.0000 C   0  0
   18.7825  -19.7961    0.0000 C   0  0
   22.4199  -20.4961    0.0000 N   0  0
   23.6323  -18.3961    0.0000 N   0  0
   21.2075  -18.3961    0.0000 N   0  0
   24.8448  -20.4961    0.0000 N   0  0
   19.9951  -20.4961    0.0000 N   0  0
   22.4199  -16.2961    0.0000 Cl  0  0
  1 10  2  0
  1 11  1  0
  1 13  1  0
  2 10  1  0
  2 12  2  0
  2 14  1  0
  3 11  2  0
  3 12  1  0
  3 15  1  0
  4  8  1  0
  5  8  1  0
  6  9  1  0
  7  9  1  0
  8 13  1  0
  9 14  1  0
M  END
> <Source_Id>
C14312

> <Synonyms>
Propazine
 2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propazine

> <Canonical_Smiles>
CC(C)Nc1nc(Cl)nc(NC(C)C)n1

> <MMDid>
10064

> <Molecular_Formula>
C9H16ClN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.10942271

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   18.1891  -17.8390    0.0000 C   0  0
   19.4484  -17.0695    0.0000 C   0  0
   19.5184  -19.9378    0.0000 C   0  0
   23.0864  -19.0983    0.0000 C   0  0
   18.1891  -19.2383    0.0000 C   0  0
   20.7078  -17.7690    0.0000 C   0  0
   20.7078  -19.1682    0.0000 C   0  0
   21.8972  -19.8678    0.0000 C   0  0
   23.0864  -17.7690    0.0000 C   0  0
   21.9671  -21.1971    0.0000 O   0  0
   21.8271  -17.0695    0.0000 O   0  0
   16.9606  -17.1500    0.0000 O   0  0
   24.3316  -19.7757    0.0000 C   0  0
   24.3674  -21.2100    0.0000 C   0  0
   25.5969  -21.8796    0.0000 C   0  0
   26.7915  -21.1496    0.0000 C   0  0
   26.8257  -19.7153    0.0000 C   0  0
   25.5262  -19.0457    0.0000 C   0  0
   28.0139  -21.8546    0.0000 O   0  0
   28.0073  -19.0144    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  3  5  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8 10  2  0
  9 11  1  0
  1 12  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 17 20  1  0
M  END
> <Source_Id>
C14313

> <Synonyms>
3',4',7-Trihydroxyisoflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',4',7-Trihydroxyisoflavone

> <Canonical_Smiles>
Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3

> <MMDid>
10065

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   18.1826  -17.8327    0.0000 C   0  0
   19.4415  -17.0634    0.0000 C   0  0
   19.5115  -19.9307    0.0000 C   0  0
   23.0782  -19.0915    0.0000 C   0  0
   18.1826  -19.2315    0.0000 C   0  0
   20.7004  -17.7627    0.0000 C   0  0
   20.7004  -19.1614    0.0000 C   0  0
   21.8894  -19.8607    0.0000 C   0  0
   23.0782  -17.7627    0.0000 C   0  0
   21.9593  -21.1896    0.0000 O   0  0
   21.8193  -17.0634    0.0000 O   0  0
   16.9546  -17.1439    0.0000 O   0  0
   16.9875  -19.9531    0.0000 O   0  0
   24.3326  -19.7738    0.0000 C   0  0
   24.3680  -21.1400    0.0000 C   0  0
   25.5982  -21.8083    0.0000 C   0  0
   26.7921  -21.0771    0.0000 C   0  0
   26.8267  -19.7110    0.0000 C   0  0
   25.5265  -19.0426    0.0000 C   0  0
   28.0150  -21.7828    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  3  5  2  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8 10  2  0
  9 11  1  0
  1 12  1  0
  5 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
M  END
> <Source_Id>
C14314
CPD-6998

> <Synonyms>
4',6,7-Trihydroxyisoflavone
 6-Hydroxydaidzein
6,7,4'-trihydroxyisoflavone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4',6,7-Trihydroxyisoflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=COc3cc(O)c(O)cc3C2=O

> <MMDid>
10066

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   18.7773  -18.4037    0.0000 C   0  0
   18.7773  -19.8054    0.0000 C   0  0
   19.9942  -20.5062    0.0000 C   0  0
   19.9942  -17.7028    0.0000 C   0  0
   21.2038  -18.4037    0.0000 C   0  0
   21.1979  -19.8054    0.0000 C   0  0
   22.4088  -20.5114    0.0000 C   0  0
   22.4209  -17.7081    0.0000 C   0  0
   23.6318  -18.4140    0.0000 C   0  0
   23.6890  -19.8122    0.0000 C   0  0
   24.8235  -20.5220    0.0000 C   0  0
   26.0405  -19.8341    0.0000 C   0  0
   26.0532  -18.4359    0.0000 C   0  0
   24.8488  -17.7261    0.0000 C   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
M  END
> <Source_Id>
C14315

> <Synonyms>
Anthracene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthracene

> <Canonical_Smiles>
c1ccc2cc3ccccc3cc2c1

> <MMDid>
10067

> <Molecular_Formula>
C14H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.07825

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   22.3106  -14.7574    0.0000 C   0  0
   22.3106  -16.1560    0.0000 C   0  0
   23.6393  -16.5756    0.0000 N   0  0
   24.4785  -15.4567    0.0000 C   0  0
   23.6393  -14.3379    0.0000 N   0  0
   24.0589  -17.9043    0.0000 C   0  0
   25.4575  -18.1840    0.0000 C   0  0
   26.7862  -17.8344    0.0000 C   0  0
   26.4365  -19.1630    0.0000 C   0  0
   21.1918  -13.9183    0.0000 C   0  0
   21.1918  -16.9952    0.0000 C   0  0
   18.7442  -12.5197    0.0000 C   0  0
   18.7442  -13.9183    0.0000 C   0  0
   19.9330  -14.6176    0.0000 C   0  0
   21.1918  -12.5197    0.0000 C   0  0
   19.9330  -11.8204    0.0000 C   0  0
   18.7442  -16.9952    0.0000 C   0  0
   18.7442  -18.3938    0.0000 N   0  0
   19.9330  -19.0931    0.0000 C   0  0
   21.1918  -18.3938    0.0000 N   0  0
   19.9330  -16.2959    0.0000 C   0  0
   17.5301  -11.8253    0.0000 F   0  0
   19.9330  -20.4917    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7  9  1  0
  1 10  1  0
  2 11  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 10 15  1  0
 15 16  2  0
 12 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 11 21  2  0
 17 21  1  0
 12 22  1  0
 19 23  1  0
M  END
> <Source_Id>
C14316
DB03980

> <Synonyms>
SB 218655
4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
SB 218655

> <Canonical_Smiles>
Nc1nccc(n1)c2c(ncn2CC3CC3)c4ccc(F)cc4

> <MMDid>
10068

> <Molecular_Formula>
C17H16FN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.1389732

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   18.7802  -17.3566    0.0000 C   0  0
   18.7802  -18.7585    0.0000 C   0  0
   19.9973  -19.4594    0.0000 C   0  0
   19.9973  -16.6556    0.0000 C   0  0
   21.2071  -17.3566    0.0000 C   0  0
   21.2012  -18.7585    0.0000 C   0  0
   22.4123  -19.4646    0.0000 C   0  0
   22.4244  -16.6609    0.0000 C   0  0
   23.6355  -17.3669    0.0000 C   0  0
   23.6927  -18.7653    0.0000 C   0  0
   24.8274  -19.4752    0.0000 C   0  0
   26.0446  -18.7872    0.0000 C   0  0
   26.0573  -17.3888    0.0000 C   0  0
   24.8527  -16.6789    0.0000 C   0  0
   27.2759  -16.6997    0.0000 C   0  0
   27.2884  -15.2997    0.0000 C   0  0
   26.0839  -14.5898    0.0000 C   0  0
   24.8652  -15.2789    0.0000 C   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
M  END
> <Source_Id>
C14317

> <Synonyms>
Benz[a]anthracene
 1,2-Benzanthracene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benz[a]anthracene

> <Canonical_Smiles>
c1ccc2cc3c(ccc4ccccc34)cc2c1

> <MMDid>
10069

> <Molecular_Formula>
C18H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.0939

$$$$

  SciTegic01210910582D

 22 27  0  0  0  0            999 V2000
   27.0200  -17.0800    0.0000 C   0  0
   27.0200  -18.4800    0.0000 C   0  0
   25.8300  -19.1800    0.0000 C   0  0
   24.5700  -18.4800    0.0000 C   0  0
   24.5700  -17.0800    0.0000 C   0  0
   25.8300  -16.3800    0.0000 C   0  0
   25.8300  -20.5800    0.0000 C   0  0
   24.5700  -21.2800    0.0000 C   0  0
   23.3800  -20.5800    0.0000 C   0  0
   23.3800  -19.1800    0.0000 C   0  0
   22.1900  -18.4800    0.0000 C   0  0
   22.1900  -17.0800    0.0000 C   0  0
   23.3800  -16.3800    0.0000 C   0  0
   23.3800  -14.9800    0.0000 C   0  0
   24.5700  -14.2800    0.0000 C   0  0
   25.8300  -14.9800    0.0000 C   0  0
   20.9300  -16.3800    0.0000 C   0  0
   20.9300  -14.9800    0.0000 C   0  0
   22.1900  -14.2800    0.0000 C   0  0
   20.9300  -19.1800    0.0000 C   0  0
   19.7400  -18.4800    0.0000 C   0  0
   19.7400  -17.0800    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
M  END
> <Source_Id>
C14318

> <Synonyms>
Benzo[ghi]perylene
 1,12-Benzoperylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzo[ghi]perylene

> <Canonical_Smiles>
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56

> <MMDid>
10070

> <Molecular_Formula>
C22H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.0939

$$$$

  SciTegic01210910582D

 30 33  0  0  0  0            999 V2000
   23.9656  -18.2516    0.0000 N   0  0
   23.9656  -19.6487    0.0000 C   0  0
   25.2928  -20.0679    0.0000 C   0  0
   26.1311  -18.9502    0.0000 C   0  0
   25.2928  -17.8324    0.0000 N   0  0
   22.8479  -20.4870    0.0000 C   0  0
   22.8479  -17.4133    0.0000 C   0  0
   20.4029  -16.0161    0.0000 C   0  0
   20.4029  -17.4133    0.0000 C   0  0
   21.5905  -18.1119    0.0000 C   0  0
   22.8479  -16.0161    0.0000 C   0  0
   21.5905  -15.3176    0.0000 C   0  0
   20.4029  -20.4870    0.0000 C   0  0
   20.4029  -21.8841    0.0000 C   0  0
   21.5905  -22.5827    0.0000 C   0  0
   22.8479  -21.8841    0.0000 C   0  0
   21.5905  -19.7884    0.0000 C   0  0
   24.0519  -15.3077    0.0000 Cl  0  0
   19.1900  -15.3225    0.0000 Cl  0  0
   19.1900  -22.5778    0.0000 Cl  0  0
   25.7200  -21.3980    0.0000 C   0  0
   27.5282  -18.9502    0.0000 C   0  0
   28.2268  -20.1600    0.0000 O   0  0
   28.2268  -17.7402    0.0000 N   0  0
   29.6385  -17.7403    0.0000 N   0  0
   30.3335  -18.9442    0.0000 C   0  0
   31.7349  -18.9442    0.0000 C   0  0
   32.4356  -17.7306    0.0000 C   0  0
   31.7407  -16.5268    0.0000 C   0  0
   30.3393  -16.5267    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  2  6  1  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10  7  2  0
  7 11  1  0
 11 12  2  0
  8 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
  6 17  2  0
 13 17  1  0
 11 18  1  0
  8 19  1  0
 14 20  1  0
  3 21  1  0
  4 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
M  END
> <Source_Id>
C14319
DB06155

> <Synonyms>
SR 141716
 Rimonabant
Rimonabant

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
SR 141716

> <Canonical_Smiles>
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4

> <MMDid>
10071

> <Molecular_Formula>
C22H21Cl3N4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.07809413

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
   12.8800  -18.9000    0.0000 C   0  0
   12.8800  -20.3000    0.0000 C   0  0
   14.0924  -21.0000    0.0000 C   0  0
   15.3049  -20.3000    0.0000 C   0  0
   15.3049  -18.9000    0.0000 C   0  0
   14.0924  -18.2000    0.0000 C   0  0
   16.5173  -21.0000    0.0000 C   0  0
   17.7297  -20.3000    0.0000 C   0  0
   17.7297  -18.9000    0.0000 C   0  0
   16.5173  -18.2000    0.0000 C   0  0
   18.9422  -18.2000    0.0000 C   0  0
   18.9422  -16.8000    0.0000 C   0  0
   17.7297  -16.1000    0.0000 C   0  0
   16.5173  -16.8000    0.0000 C   0  0
   20.1546  -20.3000    0.0000 C   0  0
   20.1546  -18.9000    0.0000 C   0  0
   21.3670  -21.0000    0.0000 C   0  0
   22.5794  -20.3000    0.0000 C   0  0
   22.5794  -18.9000    0.0000 C   0  0
   21.3670  -18.2000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  8 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 16 20  1  0
M  END
> <Source_Id>
C14320

> <Synonyms>
Benzo[b]fluoranthene
 3,4-Benzfluoranthene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzo[b]fluoranthene

> <Canonical_Smiles>
c1ccc2c(c1)c3cccc4c5ccccc5cc2c34

> <MMDid>
10072

> <Molecular_Formula>
C20H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.0939

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
   17.7136  -18.3982    0.0000 C   0  0
   17.7136  -19.7567    0.0000 C   0  0
   18.8901  -20.4360    0.0000 C   0  0
   20.0667  -19.7567    0.0000 C   0  0
   20.0667  -18.3982    0.0000 C   0  0
   18.8901  -17.7189    0.0000 C   0  0
   21.2432  -20.4360    0.0000 C   0  0
   22.4197  -19.7567    0.0000 C   0  0
   22.4197  -18.3982    0.0000 C   0  0
   21.2432  -17.7189    0.0000 C   0  0
   24.7728  -19.7567    0.0000 C   0  0
   24.7728  -18.3982    0.0000 C   0  0
   23.5963  -17.7189    0.0000 C   0  0
   25.9493  -17.7189    0.0000 C   0  0
   25.9493  -16.3603    0.0000 C   0  0
   24.7728  -15.6810    0.0000 C   0  0
   23.5963  -16.3603    0.0000 C   0  0
   25.9493  -20.4360    0.0000 C   0  0
   27.1260  -19.7567    0.0000 C   0  0
   27.1260  -18.3982    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 14 20  2  0
M  END
> <Source_Id>
C14321

> <Synonyms>
Benzo[k]fluoranthene
 11,12-Benzofluoranthene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzo[k]fluoranthene

> <Canonical_Smiles>
c1ccc2cc3c(cc2c1)c4cccc5cccc3c45

> <MMDid>
10073

> <Molecular_Formula>
C20H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.0939

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   10.0911  -10.0027    0.0000 O   0  0
   12.5096   -8.6227    0.0000 C   0  0
   11.3051   -7.9147    0.0000 C   0  0
   11.2883  -10.7036    0.0000 P   0  0
   11.2839  -12.0981    0.0000 O   0  0
   12.4904  -12.8027    0.0000 C   0  0
   13.7012  -12.1057    0.0000 C   0  0
   12.4993  -10.0138    0.0000 O   0  0
   10.0697  -11.3996    0.0000 S   0  0
    8.8630  -10.7019    0.0000 C   0  0
    7.6785  -10.0084    0.0000 C   0  0
    6.4618  -10.7009    0.0000 C   0  0
    6.4532  -12.1009    0.0000 C   0  0
    7.6377  -12.7945    0.0000 C   0  0
    8.9244  -12.1019    0.0000 N   0  0
    7.6123  -14.2099    0.0000 Cl  0  0
    5.2226  -12.8014    0.0000 Cl  0  0
    7.6871   -8.6101    0.0000 Cl  0  0
  1  4  1  0
  8  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  4  1  0
  4  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 14 16  1  0
 13 17  1  0
 11 18  1  0
M  END
> <Source_Id>
C14322
D07688

> <Synonyms>
Chlorpyrifos
 Chlorpyriphos
Chlorpyrifos (BAN)
 Zodiac (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Chlorpyrifos

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl

> <MMDid>
10074

> <Molecular_Formula>
C9H11Cl3NO3PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.92628513

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
    8.1246   -9.9133    0.0000 C   0  0
    9.3382  -10.6120    0.0000 C   0  0
   10.5521   -9.9133    0.0000 C   0  0
   11.7659  -10.6120    0.0000 N   0  0
   12.9726   -9.9133    0.0000 C   0  0
   14.1862  -10.6120    0.0000 S   0  0
   15.4000   -9.9133    0.0000 C   0  0
   16.6139  -10.6120    0.0000 C   0  0
   12.9726   -8.5092    0.0000 O   0  0
   11.7659  -12.0163    0.0000 C   0  0
    9.3388  -12.0397    0.0000 C   0  0
   12.9841  -12.7195    0.0000 C   0  0
   14.1620  -12.0392    0.0000 C   0  0
   12.9847  -14.1396    0.0000 C   0  0
  6  7  1  0
  3  4  1  0
  7  8  1  0
  5  9  2  0
  4  5  1  0
  4 10  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14323

> <Synonyms>
Butylate
 Sutan
 S-Ethyl N,N-diisobutylthiocarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Butylate

> <Canonical_Smiles>
CCSC(=O)N(CC(C)C)CC(C)C

> <MMDid>
10075

> <Molecular_Formula>
C11H23NOS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.150035

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   23.0362  -16.9978    0.0000 O   0  0
   25.3835  -15.6185    0.0000 C   0  0
   24.2496  -14.9108    0.0000 C   0  0
   24.2328  -17.6984    0.0000 P   0  0
   24.2284  -19.0922    0.0000 O   0  0
   25.4343  -19.7964    0.0000 C   0  0
   26.6445  -19.0998    0.0000 C   0  0
   25.4432  -17.0089    0.0000 O   0  0
   23.0148  -18.3940    0.0000 S   0  0
   21.8087  -17.6967    0.0000 C   0  0
   20.6247  -17.0035    0.0000 C   0  0
   19.4086  -17.6957    0.0000 C   0  0
   19.4000  -19.0950    0.0000 N   0  0
   20.5840  -19.7882    0.0000 C   0  0
   21.8700  -19.0960    0.0000 N   0  0
   18.1931  -16.9838    0.0000 C   0  0
   20.5585  -21.2098    0.0000 C   0  0
   19.3502  -21.8791    0.0000 C   0  0
   21.7740  -21.9410    0.0000 C   0  0
  1  4  1  0
  8  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  4  1  0
  4  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source_Id>
C14324
CPD-8965
D07856

> <Synonyms>
Diazinon
diazinon
Dimpylate (INN)
 Diazinon
 New Z Diazinon (TN)
 Optimizer Insecticide (TN)

> <Source>
KEGG_Compound
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Diazinon

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C

> <MMDid>
10076

> <Molecular_Formula>
C12H21N2O3PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.101051

$$$$

  SciTegic01210910582D

 22 26  0  0  0  0            999 V2000
   18.7786  -17.3553    0.0000 C   0  0
   18.7786  -18.7571    0.0000 C   0  0
   19.9956  -19.4580    0.0000 C   0  0
   19.9956  -16.6543    0.0000 C   0  0
   21.2053  -17.3553    0.0000 C   0  0
   21.1994  -18.7571    0.0000 C   0  0
   22.4104  -19.4631    0.0000 C   0  0
   22.4225  -16.6596    0.0000 C   0  0
   23.6336  -17.3656    0.0000 C   0  0
   23.6908  -18.7639    0.0000 C   0  0
   24.8253  -19.4737    0.0000 C   0  0
   26.0425  -18.7858    0.0000 C   0  0
   26.0552  -17.3875    0.0000 C   0  0
   24.8506  -16.6776    0.0000 C   0  0
   27.2737  -16.6984    0.0000 C   0  0
   27.2862  -15.2985    0.0000 C   0  0
   26.0818  -14.5887    0.0000 C   0  0
   24.8631  -15.2777    0.0000 C   0  0
   17.5671  -19.4584    0.0000 C   0  0
   17.5686  -20.8582    0.0000 C   0  0
   18.7856  -21.5590    0.0000 C   0  0
   19.9972  -20.8578    0.0000 C   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3 22  1  0
M  END
> <Source_Id>
C14325

> <Synonyms>
Dibenz[a,h]anthracene
 1,2:5,6-Dibenzanthracene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dibenz[a,h]anthracene

> <Canonical_Smiles>
c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23

> <MMDid>
10077

> <Molecular_Formula>
C22H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.10955

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   22.4296  -18.4286    0.0000 C   0  0
   23.6364  -17.7279    0.0000 C   0  0
   24.8412  -18.4183    0.0000 S   0  0
   26.0530  -17.7208    0.0000 P   0  0
   26.0530  -16.3258    0.0000 O   0  0
   24.8412  -15.6283    0.0000 C   0  0
   27.2649  -18.4112    0.0000 O   0  0
   27.2649  -19.8062    0.0000 C   0  0
   27.2649  -17.0093    0.0000 S   0  0
   21.1851  -17.7143    0.0000 N   0  0
   22.4326  -19.8096    0.0000 O   0  0
   19.9950  -18.4055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  4  9  2  0
  1 10  1  0
  1 11  2  0
 10 12  1  0
M  END
> <Source_Id>
C14326

> <Synonyms>
Dimethoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethoate

> <Canonical_Smiles>
CNC(=O)CSP(=S)(OC)OC

> <MMDid>
10078

> <Molecular_Formula>
C5H12NO3PS2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.999623

$$$$

  SciTegic01210910582D

 18 21  0  0  0  0            999 V2000
   21.9390  -17.8031    0.0000 C   0  0
   23.0923  -18.4689    0.0000 C   0  0
   20.7858  -18.4689    0.0000 C   0  0
   20.8070  -19.8007    0.0000 C   0  0
   21.9390  -19.1348    0.0000 C   0  0
   23.0977  -19.7912    0.0000 C   0  0
   21.2732  -16.6711    0.0000 C   0  0
   24.3570  -20.1947    0.0000 C   0  0
   25.1299  -19.1219    0.0000 C   0  0
   24.3482  -18.0552    0.0000 C   0  0
   24.7491  -16.8034    0.0000 Cl  0  0
   22.8713  -16.8009    0.0000 Cl  0  0
   21.9390  -20.4666    0.0000 Cl  0  0
   19.6433  -17.8214    0.0000 Cl  0  0
   20.1552  -20.9620    0.0000 Cl  0  0
   21.8892  -15.2436    0.0000 Cl  0  0
   20.3409  -15.7389    0.0000 Cl  0  0
   25.6200  -20.4400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  7  1  0
  2  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 10  1  0
 10 11  1  0
  1 12  1  0
  5 13  1  0
  3 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 18  1  0
M  END
> <Source_Id>
C14327

> <Synonyms>
Heptachlor epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heptachlor epoxide

> <Canonical_Smiles>
ClC1C2OC2C3C1C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl

> <MMDid>
10079

> <Molecular_Formula>
C10H5Cl7O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
7

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.81600897

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.5271  -16.6787    0.0000 C   0  0
   20.2987  -16.0072    0.0000 C   0  0
   19.1029  -16.7352    0.0000 C   0  0
   19.1356  -18.1349    0.0000 C   0  0
   20.3640  -18.8064    0.0000 C   0  0
   21.5598  -18.0783    0.0000 C   0  0
   22.7229  -15.9507    0.0000 Cl  0  0
   20.2661  -14.6076    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  END
> <Source_Id>
C14328

> <Synonyms>
1,2-Dichlorobenzene
 o-Dichlorobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dichlorobenzene

> <Canonical_Smiles>
Clc1ccccc1Cl

> <MMDid>
10080

> <Molecular_Formula>
C6H4Cl2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.96900542

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   19.9602  -17.3699    0.0000 C   0  0
   19.9602  -18.7709    0.0000 C   0  0
   21.1735  -19.4714    0.0000 C   0  0
   22.3870  -18.7709    0.0000 C   0  0
   22.3870  -17.3699    0.0000 C   0  0
   21.1735  -16.6693    0.0000 C   0  0
   23.6004  -19.4714    0.0000 C   0  0
   24.8137  -18.7709    0.0000 C   0  0
   24.8137  -17.3699    0.0000 C   0  0
   23.6004  -16.6693    0.0000 C   0  0
   26.0123  -16.6778    0.0000 C   0  0
   23.6004  -15.2600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C14329

> <Synonyms>
1,2-Dimethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dimethylnaphthalene

> <Canonical_Smiles>
Cc1ccc2ccccc2c1C

> <MMDid>
10081

> <Molecular_Formula>
C12H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.0939

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   19.3946  -18.0651    0.0000 C   0  0
   19.3946  -19.4657    0.0000 C   0  0
   20.6076  -20.1660    0.0000 C   0  0
   21.8208  -19.4657    0.0000 C   0  0
   21.8208  -18.0651    0.0000 C   0  0
   20.6076  -17.3647    0.0000 C   0  0
   23.0338  -20.1660    0.0000 C   0  0
   24.2468  -19.4657    0.0000 C   0  0
   24.2468  -18.0651    0.0000 C   0  0
   23.0338  -17.3647    0.0000 C   0  0
   25.4450  -17.3731    0.0000 C   0  0
   18.1812  -20.1663    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
  2 12  1  0
M  END
> <Source_Id>
C14330

> <Synonyms>
2,6-Dimethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dimethylnaphthalene

> <Canonical_Smiles>
Cc1ccc2cc(C)ccc2c1

> <MMDid>
10082

> <Molecular_Formula>
C12H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.0939

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   21.5988  -14.5080    0.0000 C   0  0
   20.3870  -13.8117    0.0000 C   0  0
   19.1780  -14.5131    0.0000 C   0  0
   19.1809  -15.9107    0.0000 C   0  0
   20.3928  -16.6069    0.0000 C   0  0
   21.6017  -15.9056    0.0000 C   0  0
   22.8133  -16.6018    0.0000 C   0  0
   20.3959  -18.0262    0.0000 Cl  0  0
   20.3841  -12.4141    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
M  END
> <Source_Id>
C14331
D03468

> <Synonyms>
4-Chloro-m-cresol
 4-Chloro-3-methylphenol
 Chlorocresol
Chlorocresol (NF/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Chloro-m-cresol

> <Canonical_Smiles>
Cc1cc(O)ccc1Cl

> <MMDid>
10083

> <Molecular_Formula>
C7H7ClO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.01854271

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   12.9487  -10.6559    0.0000 C   0  0
   12.9487  -12.0473    0.0000 C   0  0
   14.1628  -12.7466    0.0000 N   0  0
   15.3627  -12.0473    0.0000 C   0  0
   15.3627  -10.6559    0.0000 N   0  0
   14.1628   -9.9636    0.0000 N   0  0
   11.7449  -12.7473    0.0000 O   0  0
   16.5673  -12.7457    0.0000 S   0  0
   11.7449   -9.9631    0.0000 C   0  0
   11.7456   -8.5715    0.0000 C   0  0
   10.5405  -10.6545    0.0000 C   0  0
   10.4952   -9.1158    0.0000 C   0  0
   14.1663  -14.1398    0.0000 N   0  0
   17.8005  -12.0366    0.0000 C   0  0
  1  2  1  0
  2  7  2  0
  2  3  1  0
  4  8  1  0
  3  4  1  0
  4  5  2  0
  1  9  1  0
  5  6  1  0
  9 10  1  0
  6  1  2  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
  8 14  1  0
M  END
> <Source_Id>
C14332

> <Synonyms>
Metribuzin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metribuzin

> <Canonical_Smiles>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

> <MMDid>
10084

> <Molecular_Formula>
C8H14N4OS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.088832

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   19.1931  -14.9418    0.0000 C   0  0
   20.3923  -15.6643    0.0000 C   0  0
   25.1887  -18.5546    0.0000 C   0  0
   23.9372  -20.6316    0.0000 C   0  0
   26.3617  -20.6769    0.0000 C   0  0
   23.9634  -19.2317    0.0000 C   0  0
   26.3878  -19.2771    0.0000 C   0  0
   25.1363  -21.3541    0.0000 C   0  0
   22.7643  -18.5092    0.0000 C   0  0
   22.3139  -15.1878    0.0000 C   0  0
   20.8688  -17.5860    0.0000 C   0  0
   21.5914  -16.3869    0.0000 C   0  0
   22.7205  -17.1095    0.0000 N   0  0
   21.5389  -19.1865    0.0000 O   0  0
   27.6131  -18.6000    0.0000 Cl  0  0
   25.1101  -22.7539    0.0000 Cl  0  0
  1  2  3  0
  2 12  1  0
  3  6  2  0
  3  7  1  0
  4  6  1  0
  4  8  2  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  7 15  1  0
  8 16  1  0
  9 13  1  0
  9 14  2  0
 10 12  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C14333

> <Synonyms>
Pronamide
 Propyzamide
 3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pronamide

> <Canonical_Smiles>
CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C

> <MMDid>
10085

> <Molecular_Formula>
C12H11Cl2NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.02176942

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   20.7240  -16.5328    0.0000 C   0  0
   20.7399  -19.3365    0.0000 C   0  0
   19.5280  -18.6460    0.0000 C   0  0
   19.5200  -17.2440    0.0000 C   0  0
   20.7169  -15.1304    0.0000 O   0  0
   19.5121  -14.4329    0.0000 C   0  0
   18.3002  -15.1304    0.0000 N   0  0
   19.5121  -13.0307    0.0000 O   0  0
   18.3002  -16.5328    0.0000 C   0  0
   21.8810  -18.6323    0.0000 C   0  0
   21.9365  -17.2348    0.0000 C   0  0
   23.1486  -16.5675    0.0000 O   0  0
   24.3723  -17.3072    0.0000 C   0  0
   25.5963  -16.6331    0.0000 C   0  0
   24.3443  -18.7599    0.0000 C   0  0
  6  7  1  0
  7  9  1  0
  2  3  2  0
  3  4  1  0
  4  1  2  0
  5  1  1  0
  1 11  1  0
  5  6  1  0
 10 11  2  0
 10  2  1  0
  6  8  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14334

> <Synonyms>
Propoxur
 Aprocarb
 2-Isopropoxyphenyl N-methylcarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Propoxur

> <Canonical_Smiles>
CNC(=O)Oc1ccccc1OC(C)C

> <MMDid>
10086

> <Molecular_Formula>
C11H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.105194

$$$$

  SciTegic01210910582D

 16 19  0  0  0  0            999 V2000
   11.1300  -17.2200    0.0000 C   0  0
   11.1300  -18.6200    0.0000 C   0  0
   12.3424  -19.3200    0.0000 C   0  0
   13.5549  -18.6200    0.0000 C   0  0
   13.5549  -17.2200    0.0000 C   0  0
   12.3424  -16.5200    0.0000 C   0  0
   14.7673  -16.5200    0.0000 C   0  0
   14.7673  -15.1200    0.0000 C   0  0
   13.5549  -14.4200    0.0000 C   0  0
   12.3424  -15.1200    0.0000 C   0  0
   14.7673  -19.3200    0.0000 C   0  0
   15.9797  -18.6200    0.0000 C   0  0
   15.9797  -17.2200    0.0000 C   0  0
   17.1922  -16.5200    0.0000 C   0  0
   17.1922  -15.1200    0.0000 C   0  0
   15.9797  -14.4200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
M  END
> <Source_Id>
C14335

> <Synonyms>
Pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyrene

> <Canonical_Smiles>
c1cc2ccc3cccc4ccc(c1)c2c34

> <MMDid>
10087

> <Molecular_Formula>
C16H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.07825

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   15.9600  -12.1100    0.0000 C   0  0
   17.1724  -12.8100    0.0000 C   0  0
   14.7476  -12.8100    0.0000 Br  0  0
   18.3679  -12.1196    0.0000 C   0  0
   19.5553  -12.8051    0.0000 Cl  0  0
   17.1725  -14.2098    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C14336

> <Synonyms>
1,2-Dibromo-3-chloropropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dibromo-3-chloropropane

> <Canonical_Smiles>
ClCC(Br)CBr

> <MMDid>
10088

> <Molecular_Formula>
C3H5Br2Cl

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.84465291

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   24.4623  -21.7466    0.0000 C   0  0
   23.0592  -21.7583    0.0000 C   0  0
   23.7550  -20.5306    0.0000 C   0  0
   25.6724  -21.0451    0.0000 C   0  0
   21.8491  -21.0508    0.0000 C   0  0
   23.0475  -19.3147    0.0000 C   0  0
   24.4506  -19.3147    0.0000 C   0  0
   26.8767  -21.7466    0.0000 O   0  0
   25.6724  -19.6478    0.0000 O   0  0
   20.6390  -21.7524    0.0000 C   0  0
   28.0925  -21.0451    0.0000 C   0  0
   19.4349  -21.0508    0.0000 C   0  0
   20.6390  -23.1494    0.0000 C   0  0
   29.4896  -21.0451    0.0000 C   0  0
   27.6599  -19.7180    0.0000 C   0  0
   29.9282  -19.7180    0.0000 C   0  0
   30.3139  -22.1791    0.0000 C   0  0
   28.7941  -18.8938    0.0000 C   0  0
   31.1324  -19.0107    0.0000 C   0  0
   28.7941  -17.4907    0.0000 O   0  0
   32.3365  -19.7122    0.0000 C   0  0
   33.5466  -19.0107    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 11  8  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
  2  3  1  0
 16 18  1  0
M  END
> <Source_Id>
C14337
D07530

> <Synonyms>
Bioallethrin
 Allethrin
Bioallethrin (BAN)
 Duocide (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bioallethrin

> <Canonical_Smiles>
CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C

> <MMDid>
10089

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   20.5800  -15.7500    0.0000 C   0  0
   20.5800  -14.3500    0.0000 C   0  0
   21.7700  -13.6500    0.0000 C   0  0
   23.0300  -14.3500    0.0000 C   0  0
   23.0300  -15.7500    0.0000 C   0  0
   21.7700  -16.4500    0.0000 C   0  0
   21.7700  -17.8500    0.0000 N   0  3
   24.2200  -16.4500    0.0000 Cl  0  0
   24.2200  -13.6500    0.0000 Cl  0  0
   21.7700  -12.2500    0.0000 Cl  0  0
   19.3900  -13.6500    0.0000 Cl  0  0
   19.3900  -16.4500    0.0000 Cl  0  0
   20.5800  -18.5500    0.0000 O   0  0
   22.9600  -18.5500    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  3 10  1  0
  2 11  1  0
  1 12  1  0
  7 13  2  0
  7 14  1  0
M  CHG  2   7   1  14  -1
M  END
> <Source_Id>
C14338

> <Synonyms>
Pentachloronitrobenzene
 Quintozene
 PCNB

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pentachloronitrobenzene

> <Canonical_Smiles>
[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <MMDid>
10090

> <Molecular_Formula>
C6Cl5NO2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.83716755

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   19.4137  -17.7175    0.0000 C   0  0
   19.4059  -19.1173    0.0000 C   0  0
   20.6171  -19.8242    0.0000 C   0  0
   21.8292  -19.1312    0.0000 C   0  0
   21.8371  -17.7314    0.0000 C   0  0
   20.6332  -17.0246    0.0000 C   0  0
   18.1899  -19.8109    0.0000 O   0  0
   23.0540  -17.0395    0.0000 C   0  0
   24.1918  -17.7471    0.0000 C   0  0
   21.8329  -16.3342    0.0000 C   0  0
   24.2580  -16.3273    0.0000 C   0  0
   24.2488  -19.1404    0.0000 C   0  0
   25.4563  -19.8482    0.0000 C   0  0
   26.6733  -19.1562    0.0000 C   0  0
   26.6823  -17.7563    0.0000 C   0  0
   25.4745  -17.0487    0.0000 C   0  0
   27.8890  -19.8685    0.0000 O   0  0
   27.8798  -17.0754    0.0000 C   0  0
   20.6813  -21.2095    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
 15 18  1  0
  3 19  1  0
M  END
> <Source_Id>
C14339

> <Synonyms>
3,3'-Dimethylbisphenol A
 2,2-Bis(4-hydroxy-3-methylphenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3'-Dimethylbisphenol A

> <Canonical_Smiles>
Cc1cc(ccc1O)C(C)(C)c2ccc(O)c(C)c2

> <MMDid>
10091

> <Molecular_Formula>
C17H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.14633

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   27.2771  -16.3066    0.0000 C   0  0
   26.0607  -15.6134    0.0000 C   0  0
   27.2851  -17.7065    0.0000 C   0  0
   24.8522  -16.3203    0.0000 C   0  0
   26.0767  -18.4134    0.0000 C   0  0
   20.0266  -20.5479    0.0000 C   0  0
   18.8022  -18.4548    0.0000 C   0  0
   21.2350  -19.8410    0.0000 C   0  0
   20.0106  -17.7479    0.0000 C   0  0
   23.6518  -18.4272    0.0000 C   0  0
   24.8602  -17.7203    0.0000 C   0  0
   18.8102  -19.8547    0.0000 C   0  0
   21.2270  -18.4410    0.0000 C   0  0
   17.6018  -20.5616    0.0000 O   0  0
   22.4354  -17.7341    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 11  2  0
  5 11  1  0
  6  8  2  0
  6 12  1  0
  7  9  1  0
  7 12  2  0
  8 13  1  0
  9 13  2  0
 10 11  1  0
 10 15  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14340

> <Synonyms>
4-(2-Phenylethyl)phenol
 4-Phenethylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(2-Phenylethyl)phenol

> <Canonical_Smiles>
Oc1ccc(CCc2ccccc2)cc1

> <MMDid>
10092

> <Molecular_Formula>
C14H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.104465

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   27.2771  -16.3066    0.0000 C   0  0
   26.0607  -15.6134    0.0000 C   0  0
   27.2851  -17.7065    0.0000 C   0  0
   24.8522  -16.3203    0.0000 C   0  0
   26.0767  -18.4134    0.0000 C   0  0
   20.0266  -20.5479    0.0000 C   0  0
   18.8022  -18.4548    0.0000 C   0  0
   21.2350  -19.8410    0.0000 C   0  0
   20.0106  -17.7479    0.0000 C   0  0
   23.6518  -18.4272    0.0000 C   0  0
   24.8602  -17.7203    0.0000 C   0  0
   18.8102  -19.8547    0.0000 C   0  0
   21.2270  -18.4410    0.0000 C   0  0
   17.6018  -20.5616    0.0000 O   0  0
   22.4354  -17.7341    0.0000 C   0  0
   28.5009  -15.5905    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 11  2  0
  5 11  1  0
  6  8  2  0
  6 12  1  0
  7  9  1  0
  7 12  2  0
  8 13  1  0
  9 13  2  0
 10 11  1  0
 10 15  1  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
M  END
> <Source_Id>
C14341

> <Synonyms>
4,4'-Dihydroxybibenzyl
 4,4'-(1,2-Ethanediyl)bisphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dihydroxybibenzyl

> <Canonical_Smiles>
Oc1ccc(CCc2ccc(O)cc2)cc1

> <MMDid>
10093

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   18.7507  -19.8089    0.0000 C   0  0
   19.9617  -20.5114    0.0000 C   0  0
   18.7536  -18.4089    0.0000 C   0  0
   21.1755  -19.8140    0.0000 C   0  0
   19.9675  -17.7114    0.0000 C   0  0
   23.6034  -18.4191    0.0000 C   0  0
   22.3953  -16.3165    0.0000 C   0  0
   24.8173  -17.7216    0.0000 C   0  0
   23.6092  -15.6191    0.0000 C   0  0
   21.1785  -18.4140    0.0000 C   0  0
   22.3925  -17.7166    0.0000 C   0  0
   24.8202  -16.3217    0.0000 C   0  0
   23.6123  -14.2102    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  8  2  0
  6 11  1  0
  7  9  1  0
  7 11  2  0
  8 12  1  0
  9 12  2  0
 10 11  1  0
  9 13  1  0
M  END
> <Source_Id>
C14342

> <Synonyms>
3-Hydroxybiphenyl
 3-Phenylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxybiphenyl

> <Canonical_Smiles>
Oc1cccc(c1)c2ccccc2

> <MMDid>
10094

> <Molecular_Formula>
C12H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.073165

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   21.1849  -19.4600    0.0000 C   0  0
   23.6097  -19.4600    0.0000 C   0  0
   22.3973  -20.1600    0.0000 C   0  0
   22.3973  -17.3600    0.0000 C   0  0
   21.1849  -18.0600    0.0000 C   0  0
   23.6097  -18.0600    0.0000 C   0  0
   24.8221  -13.1600    0.0000 C   0  0
   19.9724  -13.1600    0.0000 C   0  0
   23.6097  -13.8600    0.0000 C   0  0
   21.1849  -13.8600    0.0000 C   0  0
   23.6097  -15.2600    0.0000 C   0  0
   21.1849  -15.2600    0.0000 C   0  0
   22.3973  -21.5600    0.0000 C   0  0
   22.3973  -15.9600    0.0000 N   0  0
   19.9724  -17.3600    0.0000 N   0  3
   24.8221  -17.3600    0.0000 N   0  3
   18.7600  -18.0600    0.0000 O   0  5
   26.0347  -18.0600    0.0000 O   0  5
   19.9724  -15.9600    0.0000 O   0  0
   24.8221  -15.9600    0.0000 O   0  0
   22.3973  -22.9600    0.0000 F   0  0
   20.9973  -21.5600    0.0000 F   0  0
   23.7973  -21.5600    0.0000 F   0  0
  1  3  2  0
  1  5  1  0
  2  3  1  0
  2  6  2  0
  3 13  1  0
  4  5  2  0
  4  6  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 14  1  0
 12 14  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
 15 17  1  0
 15 19  2  0
 16 18  1  0
 16 20  2  0
M  CHG  4  15   1  16   1  17  -1  18  -1
M  END
> <Source_Id>
C14343

> <Synonyms>
Trifluralin
 2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trifluralin

> <Canonical_Smiles>
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

> <MMDid>
10095

> <Molecular_Formula>
C13H16F3N3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.1092916

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   27.2413  -15.6157    0.0000 C   0  0
   27.2413  -16.9463    0.0000 C   0  0
   25.9808  -14.9155    0.0000 C   0  0
   26.0508  -17.7166    0.0000 C   0  0
   24.7903  -15.6157    0.0000 C   0  0
   18.7677  -17.8567    0.0000 C   0  0
   20.0282  -17.0864    0.0000 C   0  0
   20.0983  -19.9575    0.0000 C   0  0
   23.6698  -19.1172    0.0000 C   0  0
   24.7903  -17.0864    0.0000 C   0  0
   18.7677  -19.2573    0.0000 C   0  0
   21.2888  -17.7866    0.0000 C   0  0
   21.2888  -19.1872    0.0000 C   0  0
   22.4794  -19.8875    0.0000 C   0  0
   23.6698  -17.7866    0.0000 C   0  0
   17.6473  -20.0276    0.0000 O   0  0
   22.5494  -21.2181    0.0000 O   0  0
   22.4093  -17.0864    0.0000 O   0  0
   28.4419  -14.9091    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 11  1  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 14 17  2  0
 15 18  1  0
  1 19  1  0
M  END
> <Source_Id>
C14344

> <Synonyms>
4',6-Dihydroxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4',6-Dihydroxyflavone

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3cc(O)ccc3O2

> <MMDid>
10096

> <Molecular_Formula>
C15H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.05791

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   18.8129  -18.4460    0.0000 C   0  0
   18.8050  -19.8480    0.0000 C   0  0
   20.0181  -20.5560    0.0000 C   0  0
   21.2321  -19.8619    0.0000 C   0  0
   21.2400  -18.4599    0.0000 C   0  0
   20.0342  -17.7520    0.0000 C   0  0
   17.5871  -20.5427    0.0000 O   0  0
   22.4587  -17.7669    0.0000 C   0  0
   23.6684  -18.4757    0.0000 C   0  0
   21.2358  -17.0605    0.0000 C   0  0
   23.6646  -17.0536    0.0000 C   0  0
   23.6554  -19.8711    0.0000 C   0  0
   24.8648  -20.5800    0.0000 C   0  0
   26.0837  -19.8869    0.0000 C   0  0
   26.0927  -18.4849    0.0000 C   0  0
   24.8830  -17.7761    0.0000 C   0  0
   27.2931  -20.5958    0.0000 O   0  0
   16.3512  -19.8211    0.0000 C   0  0
   15.1619  -20.5001    0.0000 C   0  0
   16.3579  -18.4102    0.0000 O   0  0
   13.9782  -19.8089    0.0000 C   0  0
   15.2249  -21.9096    0.0000 C   0  0
   28.5221  -19.8970    0.0000 C   0  0
   29.6986  -20.5867    0.0000 C   0  0
   28.4618  -18.4806    0.0000 O   0  0
   30.9043  -19.9010    0.0000 C   0  0
   29.6893  -21.9800    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 19 22  2  0
 17 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  2  0
M  END
> <Source_Id>
C14345

> <Synonyms>
Bisphenol A dimethacrylate
 2,2-Di(4-methacryloxyphenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A dimethacrylate

> <Canonical_Smiles>
CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OC(=O)C(=C)C)cc2

> <MMDid>
10097

> <Molecular_Formula>
C23H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.16746

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   18.8103  -16.9735    0.0000 C   0  0
   18.8024  -18.3753    0.0000 C   0  0
   20.0154  -19.0832    0.0000 C   0  0
   21.2292  -18.3892    0.0000 C   0  0
   21.2371  -16.9874    0.0000 C   0  0
   20.0315  -16.2796    0.0000 C   0  0
   17.5847  -19.0699    0.0000 O   0  0
   22.4557  -16.2945    0.0000 C   0  0
   23.6652  -17.0032    0.0000 C   0  0
   21.2329  -15.5882    0.0000 C   0  0
   23.6614  -15.5813    0.0000 C   0  0
   23.6522  -18.3984    0.0000 C   0  0
   24.8614  -19.1072    0.0000 C   0  0
   26.0802  -18.4142    0.0000 C   0  0
   26.0892  -17.0124    0.0000 C   0  0
   24.8796  -16.3037    0.0000 C   0  0
   27.2894  -19.1230    0.0000 O   0  0
   16.3490  -18.3484    0.0000 C   0  0
   15.1598  -19.0273    0.0000 Cl  0  0
   16.3557  -16.9377    0.0000 O   0  0
   28.5182  -18.4243    0.0000 C   0  0
   29.6946  -19.1139    0.0000 Cl  0  0
   28.4579  -17.0081    0.0000 O   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C14346

> <Synonyms>
Bisphenol A bis(chloroformate)
 2,2-Bis[p-(chloroformyloxy)phenyl]propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A bis(chloroformate)

> <Canonical_Smiles>
CC(C)(c1ccc(OC(=O)Cl)cc1)c2ccc(OC(=O)Cl)cc2

> <MMDid>
10098

> <Molecular_Formula>
C17H14Cl2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.02691542

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   18.8129  -18.4460    0.0000 C   0  0
   18.8050  -19.8480    0.0000 C   0  0
   20.0181  -20.5560    0.0000 C   0  0
   21.2321  -19.8619    0.0000 C   0  0
   21.2400  -18.4599    0.0000 C   0  0
   20.0342  -17.7520    0.0000 C   0  0
   17.5871  -20.5427    0.0000 O   0  0
   22.4587  -17.7669    0.0000 C   0  0
   23.6684  -18.4757    0.0000 C   0  0
   21.2358  -17.0605    0.0000 C   0  0
   23.6646  -17.0536    0.0000 C   0  0
   23.6554  -19.8711    0.0000 C   0  0
   24.8648  -20.5800    0.0000 C   0  0
   26.0837  -19.8869    0.0000 C   0  0
   26.0927  -18.4849    0.0000 C   0  0
   24.8830  -17.7761    0.0000 C   0  0
   27.2931  -20.5958    0.0000 O   0  0
   16.3512  -19.8211    0.0000 C   0  0
   15.1619  -20.5001    0.0000 C   0  0
   13.9782  -19.8089    0.0000 O   0  0
   28.5221  -19.8970    0.0000 C   0  0
   29.6986  -20.5867    0.0000 C   0  0
   30.9043  -19.9010    0.0000 O   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14347

> <Synonyms>
Bisphenol A bis(2-hydroxyethyl)ether
 Bisphenol A ethoxylate
 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A bis(2-hydroxyethyl)ether

> <Canonical_Smiles>
CC(C)(c1ccc(OCCO)cc1)c2ccc(OCCO)cc2

> <MMDid>
10099

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   18.8300  -18.4800    0.0000 C   0  0
   18.8300  -19.8800    0.0000 C   0  0
   20.0200  -20.5800    0.0000 C   0  0
   21.2100  -19.8800    0.0000 C   0  0
   21.2100  -18.4800    0.0000 C   0  0
   20.0200  -17.7800    0.0000 C   0  0
   17.5700  -20.5100    0.0000 O   0  0
   22.4700  -17.7800    0.0000 C   0  0
   23.6600  -18.4800    0.0000 C   0  0
   21.2100  -17.0800    0.0000 C   0  0
   23.6600  -17.0800    0.0000 C   0  0
   23.6600  -19.8800    0.0000 C   0  0
   24.8500  -20.5800    0.0000 C   0  0
   26.1100  -19.8800    0.0000 C   0  0
   26.1100  -18.4800    0.0000 C   0  0
   24.8500  -17.7800    0.0000 C   0  0
   27.3000  -20.5800    0.0000 O   0  0
   16.3800  -19.8100    0.0000 C   0  0
   28.4900  -19.8800    0.0000 C   0  0
   15.1619  -20.5001    0.0000 C   0  0
   29.7081  -20.5701    0.0000 C   0  0
   13.7900  -20.5100    0.0000 C   0  0
   14.5600  -21.9100    0.0000 O   0  0
   30.3800  -22.0500    0.0000 O   0  0
   31.0800  -20.5800    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  7 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 23 22  1  0
 21 24  1  0
 21 25  1  0
 25 24  1  0
M  END
> <Source_Id>
C14348

> <Synonyms>
Bisphenol A diglycidyl ether
 2,2-Bis(4-glycidyloxyphenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A diglycidyl ether

> <Canonical_Smiles>
CC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3

> <MMDid>
10100

> <Molecular_Formula>
C21H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.16746

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.8129  -18.4460    0.0000 C   0  0
   18.8050  -19.8480    0.0000 C   0  0
   20.0181  -20.5560    0.0000 C   0  0
   21.2321  -19.8619    0.0000 C   0  0
   21.2400  -18.4599    0.0000 C   0  0
   20.0342  -17.7520    0.0000 C   0  0
   17.5871  -20.5427    0.0000 O   0  0
   22.4587  -17.7669    0.0000 C   0  0
   23.6684  -18.4757    0.0000 C   0  0
   23.6554  -19.8711    0.0000 C   0  0
   24.8648  -20.5800    0.0000 C   0  0
   26.0837  -19.8869    0.0000 C   0  0
   26.0927  -18.4849    0.0000 C   0  0
   24.8830  -17.7761    0.0000 C   0  0
   27.2931  -20.5958    0.0000 O   0  0
   22.4678  -16.3800    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  8  1  0
 12 15  1  0
  8 16  1  0
M  END
> <Source_Id>
C14349

> <Synonyms>
1,1-Bis(4-hydroxyphenyl)ethane
 Bisphenol E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Bis(4-hydroxyphenyl)ethane

> <Canonical_Smiles>
CC(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
10101

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   18.8049  -18.0181    0.0000 C   0  0
   18.7970  -19.4195    0.0000 C   0  0
   20.0096  -20.1272    0.0000 C   0  0
   21.2230  -19.4334    0.0000 C   0  0
   21.2309  -18.0320    0.0000 C   0  0
   20.0257  -17.3244    0.0000 C   0  0
   17.5796  -20.1139    0.0000 O   0  0
   22.4491  -17.3393    0.0000 C   0  0
   23.6583  -18.0478    0.0000 C   0  0
   23.6453  -19.4426    0.0000 C   0  0
   24.8542  -20.1512    0.0000 C   0  0
   26.1426  -19.4584    0.0000 C   0  0
   26.0816  -18.0570    0.0000 C   0  0
   24.8724  -17.3485    0.0000 C   0  0
   27.2815  -20.1670    0.0000 O   0  0
   21.2800  -16.6600    0.0000 C   0  0
   23.6600  -16.6600    0.0000 C   0  0
   20.3000  -15.6800    0.0000 F   0  0
   21.2800  -15.2600    0.0000 F   0  0
   19.8800  -16.6600    0.0000 F   0  0
   23.6600  -15.2600    0.0000 F   0  0
   24.6400  -15.6800    0.0000 F   0  0
   24.9900  -16.6600    0.0000 F   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  8  1  0
 12 15  1  0
  8 16  1  0
  8 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  0
M  END
> <Source_Id>
C14350

> <Synonyms>
2,2-Bis(4-hydroxyphenyl)hexafluoropropane
 Bisphenol AF

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Bis(4-hydroxyphenyl)hexafluoropropane

> <Canonical_Smiles>
Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F

> <MMDid>
10102

> <Molecular_Formula>
C15H10F6O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.0584992

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   11.2231  -16.0796    0.0000 C   0  0
   11.2231  -17.4815    0.0000 C   0  0
   10.0004  -15.3817    0.0000 C   0  0
   12.4267  -15.3754    0.0000 O   0  0
   10.0004  -18.1984    0.0000 C   0  0
    8.7968  -16.0796    0.0000 C   0  0
   13.6365  -16.0731    0.0000 C   0  0
    8.7968  -17.4815    0.0000 C   0  0
   14.8401  -15.3689    0.0000 C   0  0
    7.5869  -18.1730    0.0000 O   0  0
   16.0698  -16.0691    0.0000 C   0  0
   17.2863  -15.3566    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  8 10  1  0
  6  8  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C14351

> <Synonyms>
4-Butoxyphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Butoxyphenol

> <Canonical_Smiles>
CCCCOc1ccc(O)cc1

> <MMDid>
10103

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   18.4800  -16.1700    0.0000 C   0  0
   18.4800  -17.5700    0.0000 C   0  0
   19.6924  -18.2700    0.0000 C   0  0
   20.9049  -17.5700    0.0000 C   0  0
   20.9049  -16.1700    0.0000 C   0  0
   19.6924  -15.4700    0.0000 C   0  0
   22.1173  -18.2700    0.0000 C   0  0
   23.3297  -17.5700    0.0000 C   0  0
   23.3297  -16.1700    0.0000 C   0  0
   22.1173  -15.4700    0.0000 C   0  0
   24.5273  -15.4785    0.0000 O   0  0
   17.2676  -18.2700    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
  2 12  1  0
M  END
> <Source_Id>
C14352

> <Synonyms>
6-Bromo-2-naphthol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Bromo-2-naphthol

> <Canonical_Smiles>
Oc1ccc2cc(Br)ccc2c1

> <MMDid>
10104

> <Molecular_Formula>
C10H7BrO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.9680276

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   13.7900  -16.2400    0.0000 C   0  0
   13.7900  -17.6400    0.0000 C   0  0
   15.0024  -18.3400    0.0000 C   0  0
   16.2149  -17.6400    0.0000 C   0  0
   16.2149  -16.2400    0.0000 C   0  0
   15.0024  -15.5400    0.0000 C   0  0
   17.4460  -15.5290    0.0000 C   0  0
   18.6512  -16.2247    0.0000 C   0  0
   19.8635  -15.5246    0.0000 C   0  0
   19.8635  -14.1246    0.0000 C   0  0
   18.6583  -13.4289    0.0000 C   0  0
   17.4459  -14.1290    0.0000 C   0  0
   16.2264  -13.4249    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C14353

> <Synonyms>
2-Chlorobiphenyl
 2-Monochlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chlorobiphenyl

> <Canonical_Smiles>
Clc1ccccc1c2ccccc2

> <MMDid>
10105

> <Molecular_Formula>
C12H9Cl

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03927771

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   15.7500  -10.9900    0.0000 C   0  0
   15.7500  -12.3900    0.0000 C   0  0
   16.9624  -13.0900    0.0000 C   0  0
   18.1749  -12.3900    0.0000 C   0  0
   18.1749  -10.9900    0.0000 C   0  0
   16.9624  -10.2900    0.0000 C   0  0
   19.4060  -10.2790    0.0000 C   0  0
   20.6112  -10.9747    0.0000 C   0  0
   21.8235  -10.2746    0.0000 C   0  0
   21.8235   -8.8746    0.0000 C   0  0
   20.6183   -8.1789    0.0000 C   0  0
   19.4059   -8.8790    0.0000 C   0  0
   18.1864   -8.1749    0.0000 Cl  0  0
   23.0551  -10.9854    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
M  END
> <Source_Id>
C14354

> <Synonyms>
2,5-Dichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dichlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(Cl)c(c1)c2ccccc2

> <MMDid>
10106

> <Molecular_Formula>
C12H8Cl2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.00030542

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  8 14  1  0
M  END
> <Source_Id>
C14355

> <Synonyms>
2,6-Dichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dichlorobiphenyl

> <Canonical_Smiles>
Clc1cccc(Cl)c1c2ccccc2

> <MMDid>
10107

> <Molecular_Formula>
C12H8Cl2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.00030542

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
M  END
> <Source_Id>
C14356

> <Synonyms>
3,5-Dichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dichlorobiphenyl

> <Canonical_Smiles>
Clc1cc(Cl)cc(c1)c2ccccc2

> <MMDid>
10108

> <Molecular_Formula>
C12H8Cl2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.00030542

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.7611  -19.1185    0.0000 C   0  0
   18.7611  -20.5182    0.0000 C   0  0
   19.9733  -21.2181    0.0000 C   0  0
   21.1855  -20.5182    0.0000 C   0  0
   21.1855  -19.1185    0.0000 C   0  0
   19.9733  -18.4187    0.0000 C   0  0
   22.4163  -18.4077    0.0000 C   0  0
   23.6213  -19.1032    0.0000 C   0  0
   24.8333  -18.4033    0.0000 C   0  0
   24.8333  -17.0035    0.0000 C   0  0
   23.6284  -16.3080    0.0000 C   0  0
   22.4162  -17.0079    0.0000 C   0  0
   23.6282  -14.9307    0.0000 Cl  0  0
   21.1925  -16.3014    0.0000 Cl  0  0
   26.0553  -16.2978    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 10 15  1  0
M  END
> <Source_Id>
C14357

> <Synonyms>
2,3,4-Trichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4-Trichlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(c(Cl)c1Cl)c2ccccc2

> <MMDid>
10109

> <Molecular_Formula>
C12H7Cl3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.96133313

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.7590  -19.1164    0.0000 C   0  0
   18.7590  -20.5159    0.0000 C   0  0
   19.9711  -21.2158    0.0000 C   0  0
   21.1832  -20.5159    0.0000 C   0  0
   21.1832  -19.1164    0.0000 C   0  0
   19.9711  -18.4167    0.0000 C   0  0
   22.4138  -18.4057    0.0000 C   0  0
   23.6187  -19.1011    0.0000 C   0  0
   24.8306  -18.4013    0.0000 C   0  0
   24.8306  -17.0016    0.0000 C   0  0
   23.6258  -16.3062    0.0000 C   0  0
   22.4137  -17.0060    0.0000 C   0  0
   21.1902  -16.2996    0.0000 Cl  0  0
   26.0614  -19.1118    0.0000 Cl  0  0
   19.9710  -22.6098    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
  3 15  1  0
M  END
> <Source_Id>
C14358

> <Synonyms>
2,3',5-Trichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3',5-Trichlorobiphenyl

> <Canonical_Smiles>
Clc1cccc(c1)c2cc(Cl)ccc2Cl

> <MMDid>
10110

> <Molecular_Formula>
C12H7Cl3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.96133313

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
 11 14  1  0
  8 15  1  0
M  END
> <Source_Id>
C14359

> <Synonyms>
2,3,6-Trichlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,6-Trichlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(Cl)c(c1Cl)c2ccccc2

> <MMDid>
10111

> <Molecular_Formula>
C12H7Cl3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.96133313

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
   22.3648  -20.4881    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
  4 16  1  0
M  END
> <Source_Id>
C14360

> <Synonyms>
2,2',4,5-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',4,5-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1cc(Cl)c(cc1Cl)c2ccccc2Cl

> <MMDid>
10112

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
   17.5325  -20.4833    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
 11 14  1  0
 10 15  1  0
  2 16  1  0
M  END
> <Source_Id>
C14361

> <Synonyms>
2,3,4,4'-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4,4'-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1)c2ccc(Cl)c(Cl)c2Cl

> <MMDid>
10113

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
 10 16  1  0
M  END
> <Source_Id>
C14362

> <Synonyms>
2,3,4,5-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4,5-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1cc(c(Cl)c(Cl)c1Cl)c2ccccc2

> <MMDid>
10114

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
  8 16  1  0
M  END
> <Source_Id>
C14363

> <Synonyms>
2,3,5,6-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,5,6-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1cc(Cl)c(Cl)c(c1Cl)c2ccccc2

> <MMDid>
10115

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
   17.5325  -20.4833    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
 10 14  1  0
  8 15  1  0
  2 16  1  0
M  END
> <Source_Id>
C14364

> <Synonyms>
2,4,4',6-Tetrachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,4',6-Tetrachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1)c2c(Cl)cc(Cl)cc2Cl

> <MMDid>
10116

> <Molecular_Formula>
C12H6Cl4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.92236084

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
   19.9441  -21.9100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
 10 16  1  0
  3 17  1  0
M  END
> <Source_Id>
C14365

> <Synonyms>
2,3,3',4,5-Pentachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,3',4,5-Pentachlorobiphenyl

> <Canonical_Smiles>
Clc1cccc(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10117

> <Molecular_Formula>
C12H5Cl5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.88338855

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
 10 16  1  0
  8 17  1  0
M  END
> <Source_Id>
C14366

> <Synonyms>
2,3,4,5,6-Pentachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,4,5,6-Pentachlorobiphenyl

> <Canonical_Smiles>
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2ccccc2

> <MMDid>
10118

> <Molecular_Formula>
C12H5Cl5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.88338855

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   22.3648  -20.4881    0.0000 Cl  0  0
   19.9441  -21.9100    0.0000 Cl  0  0
   17.5489  -17.7077    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
  4 16  1  0
  3 17  1  0
  1 18  1  0
M  END
> <Source_Id>
C14367

> <Synonyms>
2,2',3,3',5,5'-Hexachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,3',5,5'-Hexachlorobiphenyl

> <Canonical_Smiles>
Clc1cc(Cl)c(Cl)c(c1)c2cc(Cl)cc(Cl)c2Cl

> <MMDid>
10119

> <Molecular_Formula>
C12H4Cl6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.84441626

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   25.9837  -15.5951    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
   22.3648  -20.4881    0.0000 Cl  0  0
   19.9441  -21.9100    0.0000 Cl  0  0
   17.5325  -20.4833    0.0000 Cl  0  0
   17.5489  -17.7077    0.0000 Cl  0  0
   19.9442  -16.3100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
 10 16  1  0
  8 17  1  0
  4 18  1  0
  3 19  1  0
  2 20  1  0
  1 21  1  0
  6 22  1  0
M  END
> <Source_Id>
C14368

> <Synonyms>
Decachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Decachlorobiphenyl

> <Canonical_Smiles>
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10120

> <Molecular_Formula>
C12Cl10

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
10

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.6885271

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
   23.5870  -19.8100    0.0000 Cl  0  0
   22.3648  -20.4881    0.0000 Cl  0  0
   19.9441  -21.9100    0.0000 Cl  0  0
   19.9442  -16.3100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
 11 14  1  0
  8 15  1  0
  4 16  1  0
  3 17  1  0
  6 18  1  0
M  END
> <Source_Id>
C14369

> <Synonyms>
2,2',3,3',6,6'-Hexachlorobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,3',6,6'-Hexachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(Cl)c(c1Cl)c2c(Cl)ccc(Cl)c2Cl

> <MMDid>
10121

> <Molecular_Formula>
C12H4Cl6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.84441626

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   21.1661  -15.5813    0.0000 O   0  0
   26.0267  -18.3871    0.0000 Cl  0  0
   23.5938  -14.2100    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
M  END
> <Source_Id>
C14370

> <Synonyms>
2-Hydroxy-3,5-dichlorobiphenyl
 3,5-Dichloro-2-hydroxybiphenyl
 2,4-Dichloro-6-phenylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3,5-dichlorobiphenyl

> <Canonical_Smiles>
Oc1c(Cl)cc(Cl)cc1c2ccccc2

> <MMDid>
10122

> <Molecular_Formula>
C12H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.99522042

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   18.7545  -19.1120    0.0000 C   0  0
   18.7545  -20.5113    0.0000 C   0  0
   19.9662  -21.2108    0.0000 C   0  0
   21.1781  -20.5113    0.0000 C   0  0
   21.1781  -19.1120    0.0000 C   0  0
   19.9662  -18.4125    0.0000 C   0  0
   22.4084  -18.4014    0.0000 C   0  0
   23.6130  -19.0967    0.0000 C   0  0
   24.8246  -18.3970    0.0000 C   0  0
   24.8246  -16.9978    0.0000 C   0  0
   23.6201  -16.3025    0.0000 C   0  0
   22.4083  -17.0022    0.0000 C   0  0
   26.0555  -19.1074    0.0000 Cl  0  0
   23.6199  -14.9257    0.0000 Cl  0  0
   26.0505  -16.2897    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
M  END
> <Source_Id>
C14371

> <Synonyms>
4-Hydroxy-3,5-dichlorobiphenyl
 3,5-Dichloro-4-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-3,5-dichlorobiphenyl

> <Canonical_Smiles>
Oc1c(Cl)cc(cc1Cl)c2ccccc2

> <MMDid>
10123

> <Molecular_Formula>
C12H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.99522042

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   18.7338  -18.3917    0.0000 C   0  0
   18.7338  -19.7894    0.0000 C   0  0
   19.9442  -20.4882    0.0000 C   0  0
   21.1547  -19.7894    0.0000 C   0  0
   21.1547  -18.3917    0.0000 C   0  0
   19.9442  -17.6929    0.0000 C   0  0
   22.3837  -17.6819    0.0000 C   0  0
   23.5869  -18.3764    0.0000 C   0  0
   24.7972  -17.6775    0.0000 C   0  0
   24.7972  -16.2798    0.0000 C   0  0
   23.5940  -15.5853    0.0000 C   0  0
   22.3836  -16.2842    0.0000 C   0  0
   22.3648  -20.4881    0.0000 Cl  0  0
   19.9441  -21.9100    0.0000 Cl  0  0
   17.5325  -20.4833    0.0000 Cl  0  0
   17.5489  -17.7077    0.0000 Cl  0  0
   26.0104  -18.3779    0.0000 Cl  0  0
   21.1945  -15.5981    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  3 14  1  0
  2 15  1  0
  1 16  1  0
  9 17  1  0
 12 18  1  0
M  END
> <Source_Id>
C14372

> <Synonyms>
2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl
 2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(Cl)cc1c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10124

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3483  -17.7452    0.0000 C   0  0
   19.3483  -19.1470    0.0000 C   0  0
   20.5622  -19.8478    0.0000 C   0  0
   21.7762  -19.1470    0.0000 C   0  0
   21.7762  -17.7452    0.0000 C   0  0
   20.5622  -17.0444    0.0000 C   0  0
   23.0088  -17.0333    0.0000 C   0  0
   24.2155  -17.7299    0.0000 C   0  0
   25.4293  -17.0289    0.0000 C   0  0
   25.4293  -15.6272    0.0000 C   0  0
   24.2226  -14.9306    0.0000 C   0  0
   23.0087  -15.6316    0.0000 C   0  0
   22.9899  -19.8477    0.0000 Cl  0  0
   20.5621  -21.2737    0.0000 Cl  0  0
   18.1435  -19.8429    0.0000 Cl  0  0
   18.1599  -17.0592    0.0000 Cl  0  0
   21.8162  -14.9435    0.0000 Cl  0  0
   26.6344  -14.9312    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  3 14  1  0
  2 15  1  0
  1 16  1  0
 12 17  1  0
 10 18  1  0
M  END
> <Source_Id>
C14373

> <Synonyms>
4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl
 2,2',3',4',5'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10125

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3580  -17.7541    0.0000 C   0  0
   19.3580  -19.1566    0.0000 C   0  0
   20.5725  -19.8577    0.0000 C   0  0
   21.7871  -19.1566    0.0000 C   0  0
   21.7871  -17.7541    0.0000 C   0  0
   20.5725  -17.0529    0.0000 C   0  0
   23.0203  -17.0418    0.0000 C   0  0
   24.2276  -17.7388    0.0000 C   0  0
   25.4420  -17.0374    0.0000 C   0  0
   25.4420  -15.6350    0.0000 C   0  0
   24.2347  -14.9381    0.0000 C   0  0
   23.0202  -15.6394    0.0000 C   0  0
   23.0014  -19.8576    0.0000 Cl  0  0
   20.5724  -21.2844    0.0000 Cl  0  0
   18.1526  -19.8528    0.0000 Cl  0  0
   21.8271  -14.9510    0.0000 Cl  0  0
   26.6477  -14.9387    0.0000 O   0  0
   20.5726  -15.6800    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  3 14  1  0
  2 15  1  0
 12 16  1  0
 10 17  1  0
  6 18  1  0
M  END
> <Source_Id>
C14374

> <Synonyms>
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl
 2,2',3',4',6'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)c(Cl)c2Cl

> <MMDid>
10126

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3900  -17.7800    0.0000 C   0  0
   19.3900  -19.1800    0.0000 C   0  0
   20.5800  -19.8800    0.0000 C   0  0
   21.7700  -19.1800    0.0000 C   0  0
   21.7700  -17.7800    0.0000 C   0  0
   20.5800  -17.0800    0.0000 C   0  0
   23.0300  -17.0100    0.0000 C   0  0
   24.2200  -17.7100    0.0000 C   0  0
   25.4100  -17.0100    0.0000 C   0  0
   25.4100  -15.6100    0.0000 C   0  0
   24.2200  -14.9100    0.0000 C   0  0
   23.0300  -15.6100    0.0000 C   0  0
   23.0300  -19.8800    0.0000 Cl  0  0
   20.5800  -21.2800    0.0000 Cl  0  0
   21.8400  -14.9800    0.0000 Cl  0  0
   26.6700  -14.9100    0.0000 O   0  0
   20.5800  -15.6800    0.0000 Cl  0  0
   18.2000  -17.0800    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  3 14  1  0
 12 15  1  0
 10 16  1  0
  6 17  1  0
  1 18  1  0
M  END
> <Source_Id>
C14375

> <Synonyms>
4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl
 2,2',3',5',6'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(c(Cl)c1)c2c(Cl)c(Cl)cc(Cl)c2Cl

> <MMDid>
10127

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   18.7545  -19.1120    0.0000 C   0  0
   18.7545  -20.5113    0.0000 C   0  0
   19.9662  -21.2108    0.0000 C   0  0
   21.1781  -20.5113    0.0000 C   0  0
   21.1781  -19.1120    0.0000 C   0  0
   19.9662  -18.4125    0.0000 C   0  0
   22.4084  -18.4014    0.0000 C   0  0
   23.6130  -19.0967    0.0000 C   0  0
   24.8246  -18.3970    0.0000 C   0  0
   24.8246  -16.9978    0.0000 C   0  0
   23.6201  -16.3025    0.0000 C   0  0
   22.4083  -17.0022    0.0000 C   0  0
   21.1895  -16.2985    0.0000 Cl  0  0
   22.4136  -21.2250    0.0000 Cl  0  0
   17.5467  -21.2086    0.0000 Cl  0  0
   19.9662  -17.0101    0.0000 Cl  0  0
   26.0505  -16.2897    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
  4 14  1  0
  2 15  1  0
  6 16  1  0
 10 17  1  0
M  END
> <Source_Id>
C14376

> <Synonyms>
4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl
 2,2',4',6'-Tetrachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl

> <MMDid>
10128

> <Molecular_Formula>
C12H6Cl4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.91727584

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3536  -18.4505    0.0000 C   0  0
   19.3536  -19.8475    0.0000 C   0  0
   20.5633  -20.5459    0.0000 C   0  0
   21.7732  -19.8475    0.0000 C   0  0
   21.7732  -18.4505    0.0000 C   0  0
   20.5633  -17.7522    0.0000 C   0  0
   23.0015  -17.7411    0.0000 C   0  0
   24.2041  -18.4353    0.0000 C   0  0
   25.4137  -17.7367    0.0000 C   0  0
   25.4137  -16.3398    0.0000 C   0  0
   24.2112  -15.6457    0.0000 C   0  0
   23.0014  -16.3442    0.0000 C   0  0
   23.0067  -20.5600    0.0000 Cl  0  0
   18.1478  -20.5437    0.0000 Cl  0  0
   26.6376  -15.6329    0.0000 O   0  0
   20.5629  -21.9799    0.0000 Cl  0  0
   18.1295  -17.7433    0.0000 Cl  0  0
   24.2113  -14.2800    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  2 14  1  0
 10 15  1  0
  3 16  1  0
  1 17  1  0
 11 18  1  0
M  END
> <Source_Id>
C14377

> <Synonyms>
4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl
 2',3,3',4',5'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10129

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.4176  -18.3748    0.0000 C   0  0
   19.4176  -19.7713    0.0000 C   0  0
   20.6269  -20.4695    0.0000 C   0  0
   21.8364  -19.7713    0.0000 C   0  0
   21.8364  -18.3748    0.0000 C   0  0
   20.6269  -17.6767    0.0000 C   0  0
   23.0643  -17.6656    0.0000 C   0  0
   24.2666  -18.3596    0.0000 C   0  0
   25.4758  -17.6612    0.0000 C   0  0
   25.4758  -16.2647    0.0000 C   0  0
   24.2737  -15.5708    0.0000 C   0  0
   23.0642  -16.2691    0.0000 C   0  0
   23.0695  -20.4836    0.0000 Cl  0  0
   18.2122  -20.4673    0.0000 Cl  0  0
   26.6993  -15.5580    0.0000 O   0  0
   20.6265  -21.9031    0.0000 Cl  0  0
   24.2738  -14.2056    0.0000 Cl  0  0
   20.6274  -16.3102    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  2 14  1  0
 10 15  1  0
  3 16  1  0
 11 17  1  0
  6 18  1  0
M  END
> <Source_Id>
C14378

> <Synonyms>
4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl
 2',3,3',4',6'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2',3,3',4',6'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(cc1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl

> <MMDid>
10130

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3818  -18.4072    0.0000 C   0  0
   19.3818  -19.8062    0.0000 C   0  0
   20.5933  -20.5056    0.0000 C   0  0
   21.8049  -19.8062    0.0000 C   0  0
   21.8049  -18.4072    0.0000 C   0  0
   20.5933  -17.7079    0.0000 C   0  0
   23.0350  -17.6967    0.0000 C   0  0
   24.2394  -18.3920    0.0000 C   0  0
   25.4507  -17.6923    0.0000 C   0  0
   25.4507  -16.2934    0.0000 C   0  0
   24.2465  -15.5982    0.0000 C   0  0
   23.0349  -16.2978    0.0000 C   0  0
   23.0402  -20.5197    0.0000 Cl  0  0
   26.6764  -15.5854    0.0000 O   0  0
   20.5929  -21.9417    0.0000 Cl  0  0
   24.2466  -14.2306    0.0000 Cl  0  0
   20.5938  -16.3390    0.0000 Cl  0  0
   18.1768  -17.7114    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
 10 14  1  0
  3 15  1  0
 11 16  1  0
  6 17  1  0
  1 18  1  0
M  END
> <Source_Id>
C14379

> <Synonyms>
4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl
 2',3,3',5',6'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl

> <MMDid>
10131

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.3839  -18.4092    0.0000 C   0  0
   19.3839  -19.8083    0.0000 C   0  0
   20.5955  -20.5078    0.0000 C   0  0
   21.8072  -19.8083    0.0000 C   0  0
   21.8072  -18.4092    0.0000 C   0  0
   20.5955  -17.7098    0.0000 C   0  0
   23.0374  -17.6986    0.0000 C   0  0
   24.2420  -18.3939    0.0000 C   0  0
   25.4534  -17.6942    0.0000 C   0  0
   25.4534  -16.2951    0.0000 C   0  0
   24.2491  -15.5999    0.0000 C   0  0
   23.0373  -16.2995    0.0000 C   0  0
   23.0426  -20.5219    0.0000 Cl  0  0
   26.6792  -15.5871    0.0000 O   0  0
   24.2492  -14.2321    0.0000 Cl  0  0
   20.5960  -16.3407    0.0000 Cl  0  0
   18.1753  -20.5061    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
 10 14  1  0
 11 15  1  0
  6 16  1  0
  2 17  1  0
M  END
> <Source_Id>
C14380

> <Synonyms>
4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl
 2',3,4',6'-Tetrachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2',3,4',6'-tetrachlorobiphenyl

> <Canonical_Smiles>
Oc1ccc(cc1Cl)c2c(Cl)cc(Cl)cc2Cl

> <MMDid>
10132

> <Molecular_Formula>
C12H6Cl4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.91727584

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3388  -19.0629    0.0000 C   0  0
   19.3388  -20.4638    0.0000 C   0  0
   20.5520  -21.1642    0.0000 C   0  0
   21.7653  -20.4638    0.0000 C   0  0
   21.7653  -19.0629    0.0000 C   0  0
   20.5520  -18.3626    0.0000 C   0  0
   22.9970  -18.3514    0.0000 C   0  0
   24.2032  -19.0476    0.0000 C   0  0
   25.4161  -18.3470    0.0000 C   0  0
   25.4161  -16.9461    0.0000 C   0  0
   24.2103  -16.2500    0.0000 C   0  0
   22.9969  -16.9505    0.0000 C   0  0
   26.6435  -16.2372    0.0000 O   0  0
   24.2104  -14.8804    0.0000 Cl  0  0
   18.1287  -21.1625    0.0000 Cl  0  0
   20.5524  -22.5397    0.0000 Cl  0  0
   21.8052  -16.2619    0.0000 Cl  0  0
   26.6210  -19.0424    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
  2 15  1  0
  3 16  1  0
 12 17  1  0
  9 18  1  0
M  END
> <Source_Id>
C14381

> <Synonyms>
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl
 2,3,3',4',5-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1c(Cl)cc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2

> <MMDid>
10133

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   19.3798  -18.4033    0.0000 C   0  0
   19.3798  -19.8072    0.0000 C   0  0
   20.5956  -20.5091    0.0000 C   0  0
   21.8115  -19.8072    0.0000 C   0  0
   21.8115  -18.4033    0.0000 C   0  0
   20.5956  -17.7015    0.0000 C   0  0
   23.0458  -17.6903    0.0000 C   0  0
   24.2545  -18.3880    0.0000 C   0  0
   25.4700  -17.6859    0.0000 C   0  0
   25.4700  -16.2820    0.0000 C   0  0
   24.2617  -15.5845    0.0000 C   0  0
   23.0457  -16.2865    0.0000 C   0  0
   26.7000  -15.5716    0.0000 O   0  0
   24.2618  -14.2120    0.0000 Cl  0  0
   18.1672  -20.5074    0.0000 Cl  0  0
   21.8515  -15.5964    0.0000 Cl  0  0
   26.6775  -18.3828    0.0000 Cl  0  0
   23.0463  -20.5205    0.0000 Cl  0  0
   18.1779  -17.7094    0.0000 Cl  0  0
   24.1853  -19.8096    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
  2 15  1  0
 12 16  1  0
  9 17  1  0
  4 18  1  0
  1 19  1  0
  8 20  1  0
M  END
> <Source_Id>
C14382

> <Synonyms>
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl
 2,2',3,4',5,5',6-Heptachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl

> <Canonical_Smiles>
Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl

> <MMDid>
10134

> <Molecular_Formula>
C12H3Cl7O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
7

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.80035897

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.2977  -19.1098    0.0000 C   0  0
   18.2977  -20.4700    0.0000 C   0  0
   19.4756  -21.1501    0.0000 C   0  0
   20.6536  -20.4700    0.0000 C   0  0
   20.6536  -19.1098    0.0000 C   0  0
   19.4756  -18.4298    0.0000 C   0  0
   21.8315  -21.1501    0.0000 C   0  0
   23.0094  -20.4700    0.0000 C   0  0
   23.0094  -19.1098    0.0000 C   0  0  2  0  0  0
   21.8315  -18.4298    0.0000 C   0  0  2  0  0  0
   24.1874  -18.4298    0.0000 C   0  0  1  0  0  0
   24.1874  -17.0696    0.0000 C   0  0  2  0  0  0
   23.0094  -16.3895    0.0000 C   0  0
   21.8315  -17.0696    0.0000 C   0  0
   26.5432  -18.4298    0.0000 C   0  0
   26.5432  -17.0696    0.0000 C   0  0
   25.3653  -16.3895    0.0000 C   0  0  2  0  0  0
   24.2144  -15.7095    0.0000 C   0  0
   25.3705  -15.0294    0.0000 O   0  0
   27.7412  -16.3779    0.0000 O   0  0
   17.0781  -21.1744    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 16 20  2  0
  2 21  1  0
M  END
> <Source_Id>
C14383
HMDB00406

> <Synonyms>
16-Ketoestradiol
 16-Oxo-17beta-estradiol
16-Ketoestradiol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
16-Ketoestradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O

> <MMDid>
10135

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
   15.0888  -19.1106    0.0000 C   0  0
   15.0888  -20.4692    0.0000 C   0  0
   16.2653  -21.1485    0.0000 C   0  0
   17.4419  -20.4692    0.0000 C   0  0
   17.4419  -19.1106    0.0000 C   0  0
   16.2653  -18.4314    0.0000 C   0  0
   18.6185  -21.1485    0.0000 C   0  0
   19.7950  -20.4692    0.0000 C   0  0
   19.7950  -19.1106    0.0000 C   0  0
   18.6185  -18.4314    0.0000 C   0  0
   20.9716  -18.4314    0.0000 C   0  0
   22.1481  -20.4692    0.0000 C   0  0
   22.1481  -19.1106    0.0000 C   0  0
   23.3246  -21.1485    0.0000 C   0  0
   24.5011  -20.4692    0.0000 C   0  0
   24.5011  -19.1106    0.0000 C   0  0
   23.3246  -18.4314    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 11  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
M  END
> <Source_Id>
C14384

> <Synonyms>
Benzo[b]fluorene
 2,3-Benzofluorene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzo[b]fluorene

> <Canonical_Smiles>
C1c2ccccc2c3cc4ccccc4cc13

> <MMDid>
10136

> <Molecular_Formula>
C17H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.0939

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   21.7000  -19.7400    0.0000 C   0  0
   21.7000  -21.1400    0.0000 C   0  0
   20.5100  -21.8400    0.0000 C   0  0
   19.2500  -21.1400    0.0000 C   0  0
   19.2500  -19.7400    0.0000 C   0  0
   20.5100  -19.0400    0.0000 C   0  0
   20.5100  -17.6400    0.0000 O   0  0
   22.8900  -19.0400    0.0000 C   0  0
   24.0800  -19.7400    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14385

> <Synonyms>
2-Ethylphenol
 o-Ethylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Ethylphenol

> <Canonical_Smiles>
CCc1ccccc1O

> <MMDid>
10137

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.4610  -18.0518    0.0000 C   0  0
   22.4610  -19.4512    0.0000 C   0  0
   21.2715  -20.1509    0.0000 C   0  0
   20.0120  -19.4512    0.0000 C   0  0
   20.0120  -18.0518    0.0000 C   0  0
   21.2715  -17.3521    0.0000 C   0  0
   21.2715  -15.9527    0.0000 O   0  0
   23.6868  -20.1523    0.0000 C   0  0
   24.8729  -19.4609    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14386

> <Synonyms>
3-Ethylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethylphenol

> <Canonical_Smiles>
CCc1cccc(O)c1

> <MMDid>
10138

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   18.5810  -10.4055    0.0000 C   0  0
   17.1780  -10.4172    0.0000 C   0  0
   17.8738   -9.1896    0.0000 C   0  0
   19.7911   -9.7040    0.0000 C   0  0
   15.9680   -9.7097    0.0000 C   0  0
   17.1663   -7.9737    0.0000 C   0  0
   18.5693   -7.9737    0.0000 C   0  0
   20.9953  -10.4055    0.0000 O   0  0
   19.7911   -8.3068    0.0000 O   0  0
   14.7579  -10.4113    0.0000 C   0  0
   13.5539   -9.7097    0.0000 C   0  0
   14.7579  -11.8082    0.0000 C   0  0
   22.2033   -9.7144    0.0000 C   0  0
   23.4097  -10.4173    0.0000 C   0  0
   23.4043  -11.8298    0.0000 C   0  0
   24.6141  -12.5344    0.0000 C   0  0
   25.8291  -11.8390    0.0000 C   0  0
   25.8345  -10.4266    0.0000 C   0  0
   24.6247   -9.7219    0.0000 C   0  0
   27.0447   -9.7340    0.0000 O   0  0
   28.2342  -10.4269    0.0000 C   0  0
   28.2288  -11.8299    0.0000 C   0  0
   29.4385  -12.5346    0.0000 C   0  0
   30.6536  -11.8393    0.0000 C   0  0
   30.6591  -10.4363    0.0000 C   0  0
   29.4493   -9.7316    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
M  END
> <Source_Id>
C14387

> <Synonyms>
Phenothrin
 Sumithrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenothrin

> <Canonical_Smiles>
CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C

> <MMDid>
10139

> <Molecular_Formula>
C23H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.188195

$$$$

  SciTegic01210910582D

 26 28  0  0  1  0            999 V2000
   21.0317  -19.3659    0.0000 C   0  0  2  0  0  0
   19.6287  -19.3776    0.0000 C   0  0  1  0  0  0
   20.3245  -18.1500    0.0000 C   0  0
   22.2419  -18.6644    0.0000 C   0  0
   18.4186  -18.6701    0.0000 C   0  0
   19.6170  -16.9340    0.0000 C   0  0
   21.0200  -16.9340    0.0000 C   0  0
   23.4461  -19.3659    0.0000 O   0  0
   22.2419  -17.2671    0.0000 O   0  0
   17.2085  -19.3717    0.0000 C   0  0
   16.0044  -18.6701    0.0000 Cl  0  0
   17.2085  -20.7687    0.0000 Cl  0  0
   24.6542  -18.6748    0.0000 C   0  0
   25.8606  -19.3777    0.0000 C   0  0
   25.8552  -20.7903    0.0000 C   0  0
   27.0650  -21.4949    0.0000 C   0  0
   28.2801  -20.7995    0.0000 C   0  0
   28.2855  -19.3870    0.0000 C   0  0
   27.0756  -18.6823    0.0000 C   0  0
   29.4957  -18.6944    0.0000 O   0  0
   30.6853  -19.3873    0.0000 C   0  0
   30.6799  -20.7904    0.0000 C   0  0
   31.8896  -21.4951    0.0000 C   0  0
   33.1048  -20.7998    0.0000 C   0  0
   33.1103  -19.3967    0.0000 C   0  0
   31.9004  -18.6920    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
M  END
> <Source_Id>
C14388

> <Synonyms>
Permethrin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Permethrin

> <Canonical_Smiles>
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc2cccc(Oc3ccccc3)c2

> <MMDid>
10140

> <Molecular_Formula>
C21H20Cl2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.07895042

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   24.2751  -18.3836    0.0000 C   0  0
   23.0630  -17.6809    0.0000 C   0  0
   24.2751  -19.7828    0.0000 C   0  0
   25.4928  -17.6809    0.0000 C   0  0
   21.8510  -18.3776    0.0000 C   0  0
   23.0630  -16.2757    0.0000 C   0  0
   25.4928  -20.4795    0.0000 C   0  0
   26.6991  -18.3836    0.0000 C   0  0
   21.8510  -19.7771    0.0000 C   0  0
   20.6390  -17.6809    0.0000 C   0  0
   24.2808  -15.5788    0.0000 Cl  0  0
   21.8510  -15.5788    0.0000 Cl  0  0
   24.4156  -16.6445    0.0000 Cl  0  0
   26.6991  -19.7828    0.0000 C   0  0
   20.6390  -20.4795    0.0000 C   0  0
   19.4270  -18.3776    0.0000 C   0  0
   19.4270  -19.7771    0.0000 C   0  0
   18.2254  -20.4701    0.0000 O   0  0
   27.9009  -20.4770    0.0000 O   0  0
   16.9811  -19.7513    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  2  0
 10 16  1  0
 15 17  1  0
  8 14  2  0
 16 17  2  0
 17 18  1  0
 14 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C14389

> <Synonyms>
1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane
 Monohydroxymethoxychlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane

> <Canonical_Smiles>
COc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl

> <MMDid>
10141

> <Molecular_Formula>
C15H13Cl3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.99811313

$$$$

  SciTegic01210910582D

  8  7  0  0  0  0            999 V2000
    8.1900  -13.7900    0.0000 O   0  0
    9.4024  -14.4900    0.0000 C   0  0
   10.6149  -13.7900    0.0000 C   0  0
   11.8273  -14.4900    0.0000 C   0  0
   13.0397  -13.7900    0.0000 C   0  0
   14.2522  -14.4900    0.0000 C   0  0
   15.4646  -13.7900    0.0000 C   0  0
   16.6770  -14.4900    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C14390
CPD-7620
LMFA06000001

> <Synonyms>
Heptanal
 n-Heptaldehyde
heptaldehyde
LMFA06000001

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Heptanal

> <Canonical_Smiles>
CCCCCCC=O

> <MMDid>
10142

> <Molecular_Formula>
C7H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.104465

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   22.4356  -17.3988    0.0000 C   0  0
   22.4470  -18.7937    0.0000 C   0  0
   21.2158  -16.7043    0.0000 C   0  0
   23.6494  -16.6926    0.0000 C   0  0
   23.6611  -19.4940    0.0000 C   0  0
   21.2391  -19.4940    0.0000 C   0  0
   20.0017  -17.3988    0.0000 C   0  0
   21.2158  -15.2979    0.0000 C   0  0
   24.8633  -17.3872    0.0000 C   0  0
   23.6611  -20.8948    0.0000 C   0  0
   24.8750  -18.7878    0.0000 C   0  0
   20.0251  -18.7994    0.0000 C   0  0
   18.7879  -16.7043    0.0000 C   0  0
   20.0017  -14.5916    0.0000 C   0  0
   24.8809  -21.5951    0.0000 C   0  0
   26.0947  -19.4881    0.0000 C   0  0
   18.7879  -15.2979    0.0000 C   0  0
   26.0947  -20.8888    0.0000 C   0  0
   17.5681  -14.5916    0.0000 O   0  0
   27.3088  -21.5951    0.0000 O   0  0
   16.3806  -15.2755    0.0000 C   0  0
   28.5021  -20.9111    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
 14 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C14391

> <Synonyms>
Diethylstilbestrol dimethyl ether
 (E)-1,1'-(1,2-Diethyl-1,2-ethenediyl)bis(4-methoxybenzene)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethylstilbestrol dimethyl ether

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(OC)cc1)\c2ccc(OC)cc2

> <MMDid>
10143

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   18.6454  -17.2143    0.0000 C   0  0
   18.6454  -18.5692    0.0000 C   0  0
   19.8187  -19.2465    0.0000 C   0  0
   20.9920  -18.5692    0.0000 C   0  0
   20.9920  -17.2143    0.0000 C   0  0
   19.8187  -16.5370    0.0000 C   0  0
   22.1653  -19.2465    0.0000 C   0  0
   23.3385  -18.5692    0.0000 C   0  0
   23.3385  -17.2143    0.0000 C   0  0
   22.1653  -16.5370    0.0000 C   0  0  2  0  0  0
   24.5119  -16.5370    0.0000 C   0  0  1  0  0  0
   24.5119  -15.1821    0.0000 C   0  0  2  0  0  0
   23.3385  -14.5048    0.0000 C   0  0
   22.1653  -15.1821    0.0000 C   0  0
   26.8584  -16.5370    0.0000 C   0  0
   26.8584  -15.1821    0.0000 C   0  0
   25.6851  -14.5048    0.0000 C   0  0
   24.4688  -13.8275    0.0000 C   0  0
   25.6903  -13.1500    0.0000 O   0  0
   17.4307  -19.2707    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  2 20  1  0
M  END
> <Source_Id>
C14392
LMST02010026

> <Synonyms>
Equilin
LMST02010026

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Equilin

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
10144

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   25.4800  -19.8100    0.0000 C   0  0
   23.0300  -19.8100    0.0000 C   0  0
   25.4800  -21.2100    0.0000 C   0  0
   23.0300  -21.2100    0.0000 C   0  0
   24.2900  -19.1100    0.0000 C   0  0
   24.2900  -21.9100    0.0000 C   0  0
   24.2900  -17.7100    0.0000 C   0  0
   24.2900  -23.3100    0.0000 O   0  0
   25.4800  -17.0100    0.0000 O   0  0
   23.0300  -17.0100    0.0000 O   0  0
   21.8293  -17.7299    0.0000 C   0  0
   20.6054  -17.0500    0.0000 C   0  0
   20.5822  -15.6800    0.0000 C   0  0
   19.3581  -15.0006    0.0000 C   0  0
   18.1577  -15.7210    0.0000 C   0  0
   18.1108  -17.0909    0.0000 C   0  0
   19.4049  -17.7703    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
M  END
> <Source_Id>
C14393
D07518

> <Synonyms>
Benzyl parahydroxybenzoate
 Benzylparaben
 Benzyl 4-hydroxybenzoate
Benzyl hydroxybenzoate
 Benzylparaben
 Nisapulvol (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzyl parahydroxybenzoate

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)OCc2ccccc2

> <MMDid>
10145

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   13.6500  -16.5200    0.0000 C   0  0
   13.6500  -17.9200    0.0000 C   0  0
   14.8624  -18.6200    0.0000 C   0  0
   16.0749  -17.9200    0.0000 C   0  0
   16.0749  -16.5200    0.0000 C   0  0
   14.8624  -15.8200    0.0000 C   0  0
   14.8624  -14.4202    0.0000 C   0  0
   14.8624  -20.0198    0.0000 N   0  3
   13.6332  -20.7297    0.0000 O   0  0
   16.0580  -20.7102    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   8   1  10  -1
M  END
> <Source_Id>
C14394
CPD-701

> <Synonyms>
4-Nitrotoluene
 1-Methyl-4-nitrobenzene
4-nitrotoluene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Nitrotoluene

> <Canonical_Smiles>
Cc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
10146

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   25.3400  -19.4600    0.0000 C   0  0
   25.3400  -20.8600    0.0000 C   0  0
   26.5524  -21.5600    0.0000 C   0  0
   27.7649  -20.8600    0.0000 C   0  0
   27.7649  -19.4600    0.0000 C   0  0
   26.5524  -18.7600    0.0000 C   0  0
   26.5524  -17.3602    0.0000 C   0  0
   25.3232  -16.6503    0.0000 C   0  0
   27.7480  -16.6698    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
C14395

> <Synonyms>
alpha-Methylstyrene
 1-Methyl-1-phenylethylene
 2-Phenylpropene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Methylstyrene

> <Canonical_Smiles>
CC(=C)c1ccccc1

> <MMDid>
10147

> <Molecular_Formula>
C9H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.07825

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   13.9300  -19.6700    0.0000 C   0  0
   13.9300  -21.0700    0.0000 C   0  0
   15.1424  -21.7700    0.0000 C   0  0
   16.3549  -21.0700    0.0000 C   0  0
   16.3549  -19.6700    0.0000 C   0  0
   15.1424  -18.9700    0.0000 C   0  0
   15.1424  -17.5702    0.0000 C   0  0
   13.9132  -16.8604    0.0000 C   0  0
   16.3380  -16.8798    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C14396

> <Synonyms>
Cumene
 Isopropylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cumene

> <Canonical_Smiles>
CC(C)c1ccccc1

> <MMDid>
10148

> <Molecular_Formula>
C9H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.0939

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   22.1603  -15.1210    0.0000 C   0  0
   20.9395  -14.4206    0.0000 C   0  0
   19.7226  -15.1278    0.0000 C   0  0
   19.7266  -16.5353    0.0000 C   0  0
   20.9475  -17.2355    0.0000 C   0  0
   22.1644  -16.5283    0.0000 C   0  0
   23.3501  -14.4294    0.0000 N   0  3
   20.9512  -18.6205    0.0000 N   0  3
   20.9353  -13.0234    0.0000 Cl  0  0
   23.3458  -13.0359    0.0000 O   0  0
   24.5689  -15.1283    0.0000 O   0  5
   19.7423  -19.3227    0.0000 O   0  0
   22.1661  -19.3175    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  2  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
M  CHG  4   7   1   8   1  11  -1  13  -1
M  END
> <Source_Id>
C14397
1-CHLORO-24-DINITROBENZENE

> <Synonyms>
Dinitrochlorobenzene
 1-Chloro-2,4-dinitrobenzene
1-chloro-2,4-dinitrobenzene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Dinitrochlorobenzene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)[N+](=O)[O-]

> <MMDid>
10149

> <Molecular_Formula>
C6H3ClN2O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.97813571

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   19.1717  -19.0096    0.0000 N   0  0
   19.6046  -20.3410    0.0000 C   0  0
   21.0046  -20.3407    0.0000 C   0  0
   21.4370  -19.0092    0.0000 N   0  0
   20.3042  -18.1865    0.0000 C   0  0
   20.3040  -16.7989    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  2  0
M  END
> <Source_Id>
C14398

> <Synonyms>
Ethylenethiourea
 2-Mercaptoimidazoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethylenethiourea

> <Canonical_Smiles>
S=C1NCCN1

> <MMDid>
10150

> <Molecular_Formula>
C3H6N2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.025169

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   21.2517  -17.0248    0.0000 C   0  0
   22.4726  -17.7297    0.0000 C   0  0
   20.0308  -17.7297    0.0000 Cl  0  0
   23.6765  -17.0344    0.0000 C   0  0
   24.8722  -17.7247    0.0000 Cl  0  0
   22.4727  -19.1393    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C14399

> <Synonyms>
1,3-Dichloro-2-propanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Dichloro-2-propanol

> <Canonical_Smiles>
OC(CCl)CCl

> <MMDid>
10151

> <Molecular_Formula>
C3H6Cl2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.97957042

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   21.2515  -17.0246    0.0000 C   0  0
   22.4724  -17.7295    0.0000 C   0  0
   20.0306  -17.7295    0.0000 Cl  0  0
   23.6762  -17.0342    0.0000 C   0  0
   24.8719  -17.7245    0.0000 Cl  0  0
   22.4725  -19.1391    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C14400

> <Synonyms>
1,2,3-Trichloropropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3-Trichloropropane

> <Canonical_Smiles>
ClCC(Cl)CCl

> <MMDid>
10152

> <Molecular_Formula>
C3H5Cl3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.94568313

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   20.5682  -17.3320    0.0000 C   0  0
   20.5682  -18.7296    0.0000 C   0  0
   21.7785  -19.4284    0.0000 C   0  0
   22.9890  -18.7296    0.0000 C   0  0
   22.9890  -17.3320    0.0000 C   0  0
   21.7785  -16.6332    0.0000 C   0  0
   21.7785  -15.2357    0.0000 C   0  0
   24.2180  -16.6222    0.0000 N   0  0
   21.7785  -20.8259    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
M  END
> <Source_Id>
C14401

> <Synonyms>
2,4-Diaminotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Diaminotoluene

> <Canonical_Smiles>
Cc1ccc(N)cc1N

> <MMDid>
10153

> <Molecular_Formula>
C7H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.084398

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.3500  -16.4500    0.0000 C   0  0
   21.3500  -17.8500    0.0000 C   0  0
   22.5624  -18.5500    0.0000 C   0  0
   23.7749  -17.8500    0.0000 C   0  0
   23.7749  -16.4500    0.0000 C   0  0
   22.5624  -15.7500    0.0000 C   0  0
   22.5624  -14.3502    0.0000 N   0  0
   25.0060  -15.7390    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C14402
CPD-9107

> <Synonyms>
1,2-Diaminobenzene
 o-Phenylenediamine
 2-Phenylene diamine
o-phenylenediamine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Diaminobenzene

> <Canonical_Smiles>
Nc1ccccc1N

> <MMDid>
10154

> <Molecular_Formula>
C6H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.068748

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   20.6091  -18.0985    0.0000 C   0  0
   20.6091  -19.4958    0.0000 C   0  0
   21.8191  -20.1944    0.0000 C   0  0
   23.0293  -19.4958    0.0000 C   0  0
   23.0293  -18.0985    0.0000 C   0  0
   21.8191  -17.3998    0.0000 C   0  0
   21.8191  -16.0027    0.0000 C   0  0
   24.2581  -17.3888    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C14403

> <Synonyms>
2-Aminotoluene
 o-Toluidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminotoluene

> <Canonical_Smiles>
Cc1ccccc1N

> <MMDid>
10155

> <Molecular_Formula>
C7H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.073499

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   16.8000  -17.9900    0.0000 C   0  0
   16.8000  -19.3900    0.0000 C   0  0
   15.6100  -20.0900    0.0000 C   0  0
   14.3500  -19.3900    0.0000 C   0  0
   14.3500  -17.9900    0.0000 C   0  0
   15.6100  -17.2900    0.0000 C   0  0
   15.6100  -15.8900    0.0000 O   0  0
   15.6100  -21.4900    0.0000 Cl  0  0
   17.9900  -17.2900    0.0000 Cl  0  0
   16.8000  -15.1900    0.0000 C   0  0
   16.8000  -13.7900    0.0000 C   0  0
   17.9900  -13.0900    0.0000 C   0  0
   17.9900  -11.6900    0.0000 C   0  0
   19.1800  -10.9900    0.0000 O   0  0
   16.7747  -10.9949    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  1  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C14404

> <Synonyms>
4-(2,4-Dichlorophenoxy)butyric acid
 2,4-DB

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(2,4-Dichlorophenoxy)butyric acid

> <Canonical_Smiles>
OC(=O)CCCOc1ccc(Cl)cc1Cl

> <MMDid>
10156

> <Molecular_Formula>
C10H10Cl2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.00070042

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   23.8700  -14.7700    0.0000 C   0  0
   25.1300  -15.4700    0.0000 C   0  0
   25.1300  -16.8700    0.0000 C   0  0
   23.9400  -17.5700    0.0000 C   0  0
   22.6800  -16.9400    0.0000 C   0  0
   22.6800  -15.5400    0.0000 C   0  0
   21.4900  -17.6400    0.0000 N   0  0
   21.4900  -19.0400    0.0000 C   0  0
   22.7500  -19.7400    0.0000 C   0  0
   22.7500  -21.1400    0.0000 C   0  0
   21.5600  -21.8400    0.0000 C   0  0
   20.3000  -21.1400    0.0000 C   0  0
   20.3000  -19.7400    0.0000 C   0  0
   19.1100  -21.8400    0.0000 C   0  0
   17.8500  -21.2100    0.0000 C   0  0
   17.8500  -19.8100    0.0000 C   0  0
   19.0400  -19.0400    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
M  END
> <Source_Id>
C14405

> <Synonyms>
N-Phenyl-1-naphthylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Phenyl-1-naphthylamine

> <Canonical_Smiles>
N(c1ccccc1)c2cccc3ccccc23

> <MMDid>
10157

> <Molecular_Formula>
C16H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.104799

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   24.5000  -17.9200    0.0000 C   0  0
   24.5000  -16.5200    0.0000 C   0  0
   23.3100  -18.5500    0.0000 C   0  0
   22.1200  -17.9200    0.0000 C   0  0
   22.1200  -16.5200    0.0000 C   0  0
   23.3100  -15.8900    0.0000 C   0  0
   21.0000  -15.8900    0.0000 C   0  0
   21.0000  -14.4900    0.0000 C   0  0
   22.1200  -13.8600    0.0000 C   0  0
   23.3100  -14.4900    0.0000 C   0  0
   19.8100  -17.9200    0.0000 C   0  0
   19.8100  -16.5200    0.0000 C   0  0
   18.6200  -18.5500    0.0000 C   0  0
   17.4300  -17.9200    0.0000 C   0  0
   17.4300  -16.5200    0.0000 C   0  0
   18.6200  -15.8900    0.0000 C   0  0
   24.5000  -13.7900    0.0000 N   0  3
   25.6900  -14.4900    0.0000 O   0  5
   24.5000  -12.4600    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 10  1  0
  4 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12 16  1  0
 17 18  1  0
 17 19  2  0
 17 10  1  0
M  CHG  2  17   1  18  -1
M  END
> <Source_Id>
C14406

> <Synonyms>
3-Nitrofluoranthene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Nitrofluoranthene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2c3ccccc3c4cccc1c24

> <MMDid>
10158

> <Molecular_Formula>
C16H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.063329

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   13.3400  -11.7608    0.0000 C   0  0
   12.1193  -11.0604    0.0000 C   0  0
   10.9024  -11.7676    0.0000 C   0  0
   10.9064  -13.1751    0.0000 C   0  0
   12.1273  -13.8753    0.0000 C   0  0
   13.3441  -13.1681    0.0000 C   0  0
   14.5298  -11.0692    0.0000 N   0  3
   12.1151   -9.6632    0.0000 Cl  0  0
   14.5255   -9.6757    0.0000 O   0  0
   15.7486  -11.7681    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  2   7   1  10  -1
M  END
> <Source_Id>
C14407

> <Synonyms>
2-Chloronitrobenzene
 1-Chloro-2-nitrobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloronitrobenzene

> <Canonical_Smiles>
[O-][N+](=O)c1ccccc1Cl

> <MMDid>
10159

> <Molecular_Formula>
C6H4ClNO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.99305671

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.8800  -19.2500    0.0000 C   0  0
   19.8800  -20.6500    0.0000 C   0  0
   21.0924  -21.3500    0.0000 C   0  0
   22.3049  -20.6500    0.0000 C   0  0
   22.3049  -19.2500    0.0000 C   0  0
   21.0924  -18.5500    0.0000 C   0  0
   21.0924  -17.1502    0.0000 Cl  0  0
   23.5360  -18.5390    0.0000 Cl  0  0
   23.5360  -21.3610    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C14408

> <Synonyms>
1,2,3-Trichlorobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3-Trichlorobenzene

> <Canonical_Smiles>
Clc1cccc(Cl)c1Cl

> <MMDid>
10160

> <Molecular_Formula>
C6H3Cl3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.93003313

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
    9.1000   -7.5600    0.0000 C   0  0
    9.1000   -8.9600    0.0000 C   0  0
   10.3124   -9.6600    0.0000 C   0  0
   11.5249   -8.9600    0.0000 C   0  0
   11.5249   -7.5600    0.0000 C   0  0
   10.3124   -6.8600    0.0000 C   0  0
   12.7373   -9.6600    0.0000 O   0  0
   13.9497   -8.9600    0.0000 C   0  0
   13.9497   -7.5600    0.0000 C   0  0
   15.1622   -9.6600    0.0000 C   0  0
   16.3746   -8.9600    0.0000 C   0  0
   16.3746   -7.5600    0.0000 C   0  0
   15.1622   -6.8600    0.0000 C   0  0
   17.5911   -6.8577    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14409

> <Synonyms>
2-Hydroxydibenzofuran
 Dibenzofuran-2-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxydibenzofuran

> <Canonical_Smiles>
Oc1ccc2oc3ccccc3c2c1

> <MMDid>
10161

> <Molecular_Formula>
C12H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.05243

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   19.3200  -15.1200    0.0000 C   0  0
   20.5100  -14.4200    0.0000 C   0  0
   21.7700  -15.1200    0.0000 N   0  0
   22.9600  -14.4200    0.0000 C   0  0
   24.1500  -15.1200    0.0000 C   0  0
   25.4100  -14.4200    0.0000 N   0  3
   26.6000  -15.1200    0.0000 C   0  0
   18.1300  -14.4200    0.0000 C   0  0
   16.8700  -15.1200    0.0000 C   0  0
   16.8700  -16.5200    0.0000 C   0  0
   18.1300  -17.2200    0.0000 C   0  0
   19.3200  -16.5200    0.0000 C   0  0
   21.7700  -16.5200    0.0000 C   0  0
   20.5100  -17.2200    0.0000 C   0  0
   20.5100  -18.6200    0.0000 C   0  0
   21.7700  -19.3200    0.0000 C   0  0
   22.9600  -18.6200    0.0000 C   0  0
   22.9600  -17.2200    0.0000 C   0  0
   25.4100  -13.0200    0.0000 C   0  0
   25.8300  -17.7800    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  6 19  1  0
M  CHG  2   6   1  20  -1
M  END
> <Source_Id>
C14410

> <Synonyms>
Phenbenzamine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenbenzamine hydrochloride

> <Canonical_Smiles>
[Cl-].C[NH+](C)CCN(Cc1ccccc1)c2ccccc2

> <MMDid>
10162

> <Molecular_Formula>
C17H23ClN2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.15497571

$$$$

  SciTegic01210910582D

 10 12  0  0  0  0            999 V2000
   21.2910  -17.7869    0.0000 C   0  0
   22.4469  -18.4542    0.0000 C   0  0
   20.1352  -18.4542    0.0000 C   0  0
   20.1565  -19.7890    0.0000 C   0  0
   21.2910  -19.1216    0.0000 C   0  0
   22.4524  -19.7795    0.0000 C   0  0
   20.6237  -16.6523    0.0000 C   0  0
   23.7145  -20.1839    0.0000 C   0  0
   24.4891  -19.1086    0.0000 C   0  0
   23.7057  -18.0395    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  7  1  0
  2  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  1  0
M  END
> <Source_Id>
C14411

> <Synonyms>
Dicyclopentadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dicyclopentadiene

> <Canonical_Smiles>
C1C=CC2C3CC(C=C3)C12

> <MMDid>
10163

> <Molecular_Formula>
C10H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.0939

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   22.4000  -20.2277    0.0000 S   0  0
   22.4000  -18.8015    0.0000 C   0  0
   22.4058  -21.6247    0.0000 N   0  0
   21.2193  -20.9467    0.0000 O   0  0
   23.5922  -20.9407    0.0000 O   0  0
   21.2135  -18.0885    0.0000 C   0  0
   23.5807  -18.0885    0.0000 C   0  0
   21.2135  -16.6625    0.0000 C   0  0
   23.5807  -16.6625    0.0000 C   0  0
   22.4000  -15.9494    0.0000 C   0  0
   22.4000  -14.5233    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  6  1  0
  2  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  9 10  2  0
M  END
> <Source_Id>
C14412

> <Synonyms>
4-Toluenesulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Toluenesulfonamide

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N

> <MMDid>
10164

> <Molecular_Formula>
C7H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.0354

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   16.8000  -13.0900    0.0000 Sn  0  0
   18.0124  -13.7900    0.0000 C   0  0
   15.5876  -13.7900    0.0000 C   0  0
   16.8000  -11.6900    0.0000 C   0  0
   18.0124  -15.1898    0.0000 C   0  0
   19.2249  -15.8898    0.0000 C   0  0
   20.4373  -15.1898    0.0000 C   0  0
   20.4373  -13.7900    0.0000 C   0  0
   19.2249  -13.0900    0.0000 C   0  0
   14.3921  -13.0996    0.0000 C   0  0
   13.1796  -13.7995    0.0000 C   0  0
   13.1794  -15.1995    0.0000 C   0  0
   14.3749  -15.8899    0.0000 C   0  0
   15.5874  -15.1900    0.0000 C   0  0
   18.0124  -10.9900    0.0000 C   0  0
   18.0124   -9.5900    0.0000 C   0  0
   16.8000   -8.8900    0.0000 C   0  0
   15.5876   -9.5900    0.0000 C   0  0
   15.5876  -10.9900    0.0000 C   0  0
   18.6900  -12.1100    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2  9  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3 14  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14413

> <Synonyms>
Triphenyltin chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triphenyltin chloride

> <Canonical_Smiles>
Cl[Sn](c1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
10165

> <Molecular_Formula>
C18H15ClSn

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.98842431

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.5603  -16.0303    0.0000 C   0  0
   21.1403  -17.3603    0.0000 O   0  0
   20.4403  -15.1903    0.0000 C   0  0
   19.7403  -17.3603    0.0000 C   0  0
   19.3203  -16.0303    0.0000 C   0  0
   18.9003  -18.5503    0.0000 N   0  3
   17.5003  -18.4103    0.0000 O   0  0
   19.4603  -19.8103    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  4  5  2  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C14414

> <Synonyms>
Nitrofuran
 AI3-23606

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nitrofuran

> <Canonical_Smiles>
[O-][N+](=O)c1occc1

> <MMDid>
10166

> <Molecular_Formula>
C4H3NO3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.011294

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   16.4500  -17.7100    0.0000 C   0  0
   17.6624  -18.4100    0.0000 N   0  0
   15.2376  -18.4100    0.0000 N   0  0
   16.4500  -16.3100    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
C14415

> <Synonyms>
Thiourea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiourea

> <Canonical_Smiles>
NC(=S)N

> <MMDid>
10167

> <Molecular_Formula>
CH4N2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.009519

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   22.1859  -18.0772    0.0000 C   0  0
   22.9600  -19.2032    0.0000 C   0  0
   20.8487  -18.4291    0.0000 C   0  0
   22.8193  -16.8103    0.0000 C   0  0
   24.3675  -19.2031    0.0000 C   0  0
   22.1155  -20.3293    0.0000 N   0  0
   20.8487  -19.8366    0.0000 C   0  0
   19.6523  -17.7252    0.0000 C   0  0
   24.2268  -16.8100    0.0000 N   0  0
   25.0009  -17.8660    0.0000 C   0  0
   19.5818  -20.5404    0.0000 C   0  0
   18.3854  -18.4291    0.0000 C   0  0
   18.3854  -19.8366    0.0000 C   0  0
   26.4086  -17.8656    0.0000 N   0  0
   22.0451  -15.6843    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  1  0
  8 12  2  0
 11 13  2  0
  6  7  1  0
  9 10  1  0
 12 13  1  0
 10 14  1  0
  4 15  1  0
M  END
> <Source_Id>
C14416

> <Synonyms>
3-Amino-1-methyl-5H-pyrido[4,3-b]indole
 Trp-P-2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-1-methyl-5H-pyrido[4,3-b]indole

> <Canonical_Smiles>
Cc1nc(N)cc2[nH]c3ccccc3c12

> <MMDid>
10168

> <Molecular_Formula>
C12H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.095297

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   18.7802  -17.3566    0.0000 C   0  0
   18.7802  -18.7585    0.0000 C   0  0
   19.9973  -19.4594    0.0000 C   0  0
   19.9973  -16.6556    0.0000 C   0  0
   21.2071  -17.3566    0.0000 C   0  0
   21.2012  -18.7585    0.0000 C   0  0
   22.4123  -19.4646    0.0000 C   0  0
   22.4244  -16.6609    0.0000 C   0  0
   23.6355  -17.3669    0.0000 C   0  0
   23.6927  -18.7653    0.0000 C   0  0
   24.8274  -19.4752    0.0000 C   0  0
   26.0446  -18.7872    0.0000 C   0  0
   26.0573  -17.3888    0.0000 C   0  0
   24.8527  -16.6789    0.0000 C   0  0
   27.2748  -16.7003    0.0000 N   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
 13 15  1  0
M  END
> <Source_Id>
C14417

> <Synonyms>
2-Anthramine
 2-Aminoanthracene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Anthramine

> <Canonical_Smiles>
Nc1ccc2cc3ccccc3cc2c1

> <MMDid>
10169

> <Molecular_Formula>
C14H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.089149

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   20.0900  -17.3600    0.0000 C   0  0
   20.0900  -18.7600    0.0000 C   0  0
   21.3024  -19.4600    0.0000 C   0  0
   22.5149  -18.7600    0.0000 C   0  0
   22.5149  -17.3600    0.0000 C   0  0
   21.3024  -16.6600    0.0000 C   0  0
   21.3024  -15.2602    0.0000 O   0  0
   23.7460  -19.4710    0.0000 N   0  3
   24.9512  -18.7753    0.0000 O   0  5
   23.7457  -20.8599    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   8   1   9  -1
M  END
> <Source_Id>
C14418

> <Synonyms>
3-Nitrophenol
 m-Hydroxynitrobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Nitrophenol

> <Canonical_Smiles>
Oc1cccc(c1)[N+](=O)[O-]

> <MMDid>
10170

> <Molecular_Formula>
C6H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.026944

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.9967  -18.7437    0.0000 C   0  0
   21.7749  -19.4539    0.0000 C   0  0
   22.9967  -17.3364    0.0000 C   0  0
   20.5722  -18.7437    0.0000 C   0  0
   21.7749  -20.8484    0.0000 Cl  0  0
   21.7749  -16.6456    0.0000 C   0  0
   20.5722  -17.3364    0.0000 C   0  0
   21.7749  -15.2509    0.0000 N   0  0
   24.2199  -16.6224    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  7  2  0
  3  9  1  0
M  END
> <Source_Id>
C14419

> <Synonyms>
2,4-Dichloroaniline
 2,4-DCA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dichloroaniline

> <Canonical_Smiles>
Nc1ccc(Cl)cc1Cl

> <MMDid>
10171

> <Molecular_Formula>
C6H5Cl2N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.97990442

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   18.4224  -21.9424    0.0000 C   0  0
   18.4224  -24.7455    0.0000 C   0  0
   17.2190  -24.0483    0.0000 C   0  0
   17.2249  -22.6467    0.0000 C   0  0
   19.6399  -22.6467    0.0000 C   0  0
   19.6399  -24.0483    0.0000 C   0  0
   20.8546  -21.9424    0.0000 O   0  0
   22.0692  -22.6467    0.0000 P   0  0
   22.0689  -24.0483    0.0000 O   0  0
   23.2833  -24.7458    0.0000 C   0  0
   23.2842  -21.9428    0.0000 O   0  0
   23.2880  -20.5551    0.0000 C   0  0
   20.8584  -23.3511    0.0000 S   0  0
   15.9917  -24.7518    0.0000 S   0  0
   14.7707  -24.0414    0.0000 C   0  0
   18.4191  -26.1800    0.0000 C   0  0
  5  6  1  0
  8  7  1  0
  7  5  1  0
  2  6  2  0
  3  4  2  0
  8  9  1  0
  9 10  1  0
 11  8  1  0
 11 12  1  0
  8 13  2  0
  5  1  2  0
  1  4  1  0
  3  2  1  0
  3 14  1  0
 14 15  1  0
  2 16  1  0
M  END
> <Source_Id>
C14420
D07950

> <Synonyms>
Fenthion
 MPP
 4-Methylmercapto-3-methylphenyl dimethyl thiophosphate
Fenthion (BAN)
 Tiguvon (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Fenthion

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(SC)c(C)c1

> <MMDid>
10172

> <Molecular_Formula>
C10H15O3PS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.020024

$$$$

  SciTegic01210910582D

 19 22  0  0  0  0            999 V2000
   19.3900  -18.4100    0.0000 C   0  0
   19.3900  -19.8100    0.0000 C   0  0
   20.6024  -20.5100    0.0000 C   0  0
   21.8149  -19.8100    0.0000 C   0  0
   21.8149  -18.4100    0.0000 C   0  0
   20.6024  -17.7100    0.0000 C   0  0
   23.0273  -17.7100    0.0000 C   0  0
   23.0273  -16.3100    0.0000 C   0  0
   21.8149  -15.6100    0.0000 C   0  0
   20.6024  -16.3100    0.0000 C   0  0
   23.0273  -20.5100    0.0000 C   0  0
   24.2397  -19.8100    0.0000 C   0  0
   24.2397  -18.4100    0.0000 C   0  0
   25.4522  -17.7100    0.0000 C   0  0
   25.4522  -16.3100    0.0000 C   0  0
   24.2397  -15.6100    0.0000 C   0  0
   24.2397  -14.2101    0.0000 N   0  3
   23.0125  -13.5015    0.0000 O   0  0
   25.4373  -13.5186    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  END
> <Source_Id>
C14421

> <Synonyms>
1-Nitropyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitropyrene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34

> <MMDid>
10173

> <Molecular_Formula>
C16H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.063329

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   28.2101   -9.5901    0.0000 N   0  0
   29.6101   -9.5901    0.0000 N   0  0
   30.3101  -10.8025    0.0000 C   0  0
   30.3101   -8.3777    0.0000 C   0  0
   31.7101   -8.3777    0.0000 C   0  0
   31.7101  -10.8025    0.0000 C   0  0
   27.5100   -8.3775    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  1  7  2  0
M  END
> <Source_Id>
C14422

> <Synonyms>
N-Nitrosodiethylamine
 NDEA
 Diethylnitrosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Nitrosodiethylamine

> <Canonical_Smiles>
CCN(CC)N=O

> <MMDid>
10174

> <Molecular_Formula>
C4H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.079313

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   19.3900  -19.4600    0.0000 C   0  0
   19.3900  -20.8601    0.0000 C   0  0
   20.6025  -21.5601    0.0000 C   0  0
   21.8150  -20.8601    0.0000 C   0  0
   21.8150  -19.4600    0.0000 C   0  0
   20.6025  -18.7600    0.0000 C   0  0
   23.0274  -18.7600    0.0000 C   0  0
   23.0274  -17.3600    0.0000 C   0  0
   21.8150  -16.6600    0.0000 C   0  0
   20.6025  -17.3600    0.0000 C   0  0
   23.0274  -21.5601    0.0000 C   0  0
   24.2398  -20.8601    0.0000 C   0  0
   24.2398  -19.4600    0.0000 C   0  0
   25.4523  -18.7600    0.0000 C   0  0
   25.4523  -17.3600    0.0000 C   0  0
   24.2398  -16.6600    0.0000 C   0  0
   24.2398  -15.2601    0.0000 N   0  3
   23.0126  -14.5515    0.0000 O   0  0
   25.4374  -14.5686    0.0000 O   0  5
   18.1776  -18.7600    0.0000 N   0  3
   16.9821  -19.4504    0.0000 O   0  0
   18.1775  -17.3602    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  4  17   1  19  -1  20   1  22  -1
M  END
> <Source_Id>
C14423

> <Synonyms>
1,8-Dinitropyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,8-Dinitropyrene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-]

> <MMDid>
10175

> <Molecular_Formula>
C16H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.048408

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   20.5907  -19.4707    0.0000 C   0  0
   20.5907  -20.8716    0.0000 C   0  0
   21.8039  -21.5720    0.0000 C   0  0
   23.0170  -20.8716    0.0000 C   0  0
   23.0170  -19.4707    0.0000 C   0  0
   21.8039  -18.7704    0.0000 C   0  0
   24.2301  -18.7704    0.0000 C   0  0
   24.2301  -17.3696    0.0000 C   0  0
   23.0170  -16.6692    0.0000 C   0  0
   21.8039  -17.3696    0.0000 C   0  0
   24.2301  -21.5720    0.0000 C   0  0
   25.4432  -20.8716    0.0000 C   0  0
   25.4432  -19.4707    0.0000 C   0  0
   26.6563  -18.7704    0.0000 C   0  0
   26.6563  -17.3696    0.0000 C   0  0
   25.4432  -16.6692    0.0000 C   0  0
   25.4432  -15.2685    0.0000 N   0  3
   24.2153  -14.5595    0.0000 O   0  0
   26.6414  -14.5766    0.0000 O   0  5
   21.8036  -22.9596    0.0000 N   0  3
   20.5659  -23.6743    0.0000 O   0  5
   22.9907  -23.6455    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  4  17   1  19  -1  20   1  21  -1
M  END
> <Source_Id>
C14424

> <Synonyms>
1,6-Dinitropyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-Dinitropyrene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-]

> <MMDid>
10176

> <Molecular_Formula>
C16H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.048408

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   24.5602  -16.7143    0.0000 C   0  0
   22.1555  -20.9269    0.0000 C   0  0
   20.9393  -20.2327    0.0000 C   0  0
   23.3647  -20.2209    0.0000 C   0  0
   20.9325  -18.8324    0.0000 C   0  0
   25.7832  -18.8088    0.0000 C   0  0
   23.3578  -18.8205    0.0000 C   0  0
   22.1418  -18.1264    0.0000 C   0  0
   24.5670  -18.1145    0.0000 C   0  0
   20.9189  -16.0320    0.0000 C   0  0
   20.9120  -14.6317    0.0000 O   0  0
   19.7097  -16.7380    0.0000 N   0  0
   22.1350  -16.7261    0.0000 O   0  0
   26.9924  -18.1027    0.0000 C   0  0
   19.7440  -18.1337    0.0000 C   0  0
  1  9  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  7  2  0
  5  8  2  0
  6  9  1  0
  7  8  1  0
  7  9  1  0
  8 13  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  6 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C14425

> <Synonyms>
2-sec-Butylphenyl N-methylcarbamate
 BPMC
 Fenobucarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-sec-Butylphenyl N-methylcarbamate

> <Canonical_Smiles>
CCC(C)c1ccccc1OC(=O)NC

> <MMDid>
10177

> <Molecular_Formula>
C12H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.125929

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   19.1100  -15.2600    0.0000 P   0  0
   19.1100  -13.8600    0.0000 O   0  0
   20.5100  -15.2600    0.0000 O   0  0
   19.1100  -16.6600    0.0000 S   0  0
   17.7100  -15.2600    0.0000 N   0  0
   21.2100  -16.4724    0.0000 C   0  0
   17.8976  -17.3600    0.0000 C   0  0
   17.0100  -14.0476    0.0000 C   0  0
   15.6102  -14.0476    0.0000 C   0  0
   17.7004  -12.8521    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C14426

> <Synonyms>
Acephate
 O,S-Dimethylacetylphosphoroamidothioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acephate

> <Canonical_Smiles>
COP(=O)(NC(=O)C)SC

> <MMDid>
10178

> <Molecular_Formula>
C4H10NO3PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.011902

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   28.4566  -15.5823    0.0000 C   0  0
   18.7611  -17.0093    0.0000 C   0  0
   19.9793  -19.1059    0.0000 C   0  0
   27.2423  -14.8857    0.0000 C   0  0
   28.4606  -16.9824    0.0000 C   0  0
   17.5506  -17.7127    0.0000 C   0  0
   18.7689  -19.8092    0.0000 C   0  0
   26.0357  -16.9890    0.0000 C   0  0
   19.9755  -17.7059    0.0000 C   0  0
   26.0318  -15.5890    0.0000 C   0  0
   27.2501  -17.6857    0.0000 C   0  0
   17.5545  -19.1126    0.0000 C   0  0
   24.8252  -17.6924    0.0000 C   0  0
   22.4003  -17.6991    0.0000 C   0  0
   21.1860  -17.0025    0.0000 N   0  0
   23.6108  -16.9958    0.0000 N   0  0
   24.8291  -19.0925    0.0000 O   0  0
   22.4042  -19.0991    0.0000 O   0  0
   24.8174  -14.8924    0.0000 F   0  0
   27.2540  -19.0857    0.0000 F   0  0
   16.3440  -19.8160    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  9  1  0
  3  7  1  0
  3  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 12  2  0
  8 10  2  0
  8 11  1  0
  8 13  1  0
  9 15  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 16  1  0
 13 17  2  0
 14 15  1  0
 14 16  1  0
 14 18  2  0
M  END
> <Source_Id>
C14427

> <Synonyms>
Diflubenzuron
 N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diflubenzuron

> <Canonical_Smiles>
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2

> <MMDid>
10179

> <Molecular_Formula>
C14H9ClF2N2O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.03206211

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   25.4800  -16.1000    0.0000 C   0  0
   24.2900  -18.2000    0.0000 C   0  0
   26.7400  -16.7300    0.0000 C   0  0
   25.5500  -18.9000    0.0000 C   0  0
   24.2900  -16.8000    0.0000 C   0  0
   26.7400  -18.1300    0.0000 C   0  0
   20.6500  -16.1700    0.0000 C   0  0
   17.0100  -16.9400    0.0000 C   0  0
   18.2700  -19.0400    0.0000 C   0  0
   23.0300  -16.1000    0.0000 C   0  0
   18.2000  -16.2400    0.0000 C   0  0
   19.4600  -18.3400    0.0000 C   0  0
   19.4600  -16.9400    0.0000 N   0  0
   20.6500  -14.7700    0.0000 O   0  0
   21.8400  -16.8700    0.0000 S   0  0
   28.0000  -18.8300    0.0000 Cl  0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5 10  1  0
  6 16  1  0
  7 13  1  0
  7 14  2  0
  7 15  1  0
  8 11  1  0
  9 12  1  0
 10 15  1  0
 11 13  1  0
 12 13  1  0
M  END
> <Source_Id>
C14428

> <Synonyms>
Thiobencarb
 S-4-Chlorobenzyl diethylthiocarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiobencarb

> <Canonical_Smiles>
CCN(CC)C(=O)SCc1ccc(Cl)cc1

> <MMDid>
10180

> <Molecular_Formula>
C12H16ClNOS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.06411271

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   13.6379  -11.0208    0.0000 C   0  0
   13.6379  -12.3600    0.0000 S   0  0
   12.4792  -10.3512    0.0000 C   0  0
   14.7966  -10.3512    0.0000 C   0  0
   13.6789  -13.7981    0.0000 P   0  0
   15.9555  -11.0208    0.0000 O   0  0
   14.7966   -9.0061    0.0000 O   0  0
   15.0297  -13.7981    0.0000 O   0  0
   13.6789  -15.3528    0.0000 O   0  0
   11.9845  -13.7981    0.0000 S   0  0
   17.1199  -10.3512    0.0000 C   0  0
   16.0429  -12.6453    0.0000 C   0  0
   15.0240  -16.1215    0.0000 C   0  0
   18.2786  -11.0208    0.0000 C   0  0
   12.4796   -8.9601    0.0000 C   0  0
   11.2673   -8.2598    0.0000 C   0  0
   10.0547   -8.9595    0.0000 C   0  0
   10.0543  -10.3506    0.0000 C   0  0
   11.2666  -11.0509    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  3 19  1  0
M  END
> <Source_Id>
C14429

> <Synonyms>
Phenthoate
 Fenthoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenthoate

> <Canonical_Smiles>
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1

> <MMDid>
10181

> <Molecular_Formula>
C12H17O4PS2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.030589

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   27.0200  -13.7200    0.0000 O   0  0
   27.0200  -15.0500    0.0000 P   0  0
   28.2800  -15.0500    0.0000 O   0  0
   27.0200  -16.5200    0.0000 O   0  0
   25.4100  -15.0500    0.0000 O   0  0
   28.2800  -17.2200    0.0000 C   0  0
   30.3800  -13.8600    0.0000 C   0  0
   28.9800  -13.8600    0.0000 C   0  0
   31.0100  -12.7400    0.0000 Cl  0  0
   31.0800  -15.1200    0.0000 Cl  0  0
   25.8300  -13.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  4  6  1  0
  7  8  2  0
  3  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
M  END
> <Source_Id>
C14430
D03791

> <Synonyms>
Dichlorvos
 2,2-Dichloroethenyl dimethyl phosphate
Dichlorvos (USAN/INN)
 Atgard (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dichlorvos

> <Canonical_Smiles>
COP(=O)(OC)OC=C(Cl)Cl

> <MMDid>
10182

> <Molecular_Formula>
C4H7Cl2O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.94590242

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   16.6136  -13.6707    0.0000 N   0  0
   16.6196  -12.2686    0.0000 N   0  0
   17.8264  -11.5679    0.0000 C   0  0
   19.0312  -12.2583    0.0000 S   0  0
   20.2430  -11.5608    0.0000 P   0  0
   20.2430  -10.1658    0.0000 O   0  0
   19.0312   -9.4683    0.0000 C   0  0
   21.4549  -12.2512    0.0000 O   0  0
   21.4549  -13.6462    0.0000 C   0  0
   21.4549  -10.8493    0.0000 S   0  0
   15.2879  -11.8297    0.0000 C   0  0
   14.4590  -12.9606    0.0000 S   0  0
   15.2783  -14.0984    0.0000 C   0  0
   14.8586  -10.4888    0.0000 O   0  0
   14.8464  -15.4075    0.0000 O   0  0
   13.4711  -15.6934    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  5 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
  1 13  2  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C14431

> <Synonyms>
Methidathion

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methidathion

> <Canonical_Smiles>
COC1=NN(CSP(=S)(OC)OC)C(=O)S1

> <MMDid>
10183

> <Molecular_Formula>
C6H11N2O4PS3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.961858

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   17.4300  -18.2700    0.0000 C   0  0
   17.4300  -19.6700    0.0000 C   0  0
   18.6424  -20.3700    0.0000 C   0  0
   19.8549  -19.6700    0.0000 C   0  0
   19.8549  -18.2700    0.0000 C   0  0
   18.6424  -17.5700    0.0000 C   0  0
   21.0860  -17.5590    0.0000 N   0  0
   21.0860  -20.3810    0.0000 N   0  0
   21.0857  -21.7699    0.0000 C   0  0
   21.0857  -16.1701    0.0000 C   0  0
   19.8614  -15.4634    0.0000 S   0  0
   22.2862  -15.4766    0.0000 N   0  0
   23.4762  -16.1635    0.0000 C   0  0
   24.6660  -15.4762    0.0000 O   0  0
   25.8563  -16.1632    0.0000 C   0  0
   19.8614  -22.4766    0.0000 S   0  0
   22.2862  -22.4634    0.0000 N   0  0
   23.4762  -21.7766    0.0000 C   0  0
   24.6660  -22.4639    0.0000 O   0  0
   25.8563  -21.7768    0.0000 C   0  0
   23.4765  -17.5697    0.0000 O   0  0
   23.4766  -20.3703    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  2  0
 18 22  2  0
M  END
> <Source_Id>
C14432

> <Synonyms>
Thiophanate-methyl
 1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiophanate-methyl

> <Canonical_Smiles>
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC

> <MMDid>
10184

> <Molecular_Formula>
C12H14N4O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.045648

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   14.0740  -13.4528    0.0000 C   0  0
   14.0899  -16.2565    0.0000 C   0  0
   12.8780  -15.5660    0.0000 C   0  0
   12.8700  -14.1640    0.0000 C   0  0
   14.0669  -12.0504    0.0000 O   0  0
   12.8621  -11.3529    0.0000 C   0  0
   11.6502  -12.0504    0.0000 N   0  0
   12.8621   -9.9507    0.0000 O   0  0
   11.6502  -13.4528    0.0000 C   0  0
   15.2310  -15.5523    0.0000 C   0  0
   15.2865  -14.1548    0.0000 C   0  0
   16.6115  -13.7044    0.0000 O   0  0
   17.4471  -14.8278    0.0000 C   0  0
   16.6347  -15.9681    0.0000 O   0  0
   18.8493  -14.8134    0.0000 C   0  0
   17.8156  -16.1797    0.0000 C   0  0
  6  7  1  0
  7  9  1  0
  2  3  2  0
  3  4  1  0
  4  1  2  0
  5  1  1  0
  1 11  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 10  2  1  0
 13 16  1  0
  6  8  2  0
M  END
> <Source_Id>
C14433

> <Synonyms>
Bendiocarb
 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bendiocarb

> <Canonical_Smiles>
CNC(=O)Oc1cccc2OC(C)(C)Oc12

> <MMDid>
10185

> <Molecular_Formula>
C11H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.084459

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   11.9006  -21.2182    0.0000 P   0  0
   13.1117  -20.5194    0.0000 O   0  0
   10.6836  -20.5194    0.0000 C   0  0
   11.9006  -22.6157    0.0000 O   0  0
   10.9164  -22.2081    0.0000 S   0  0
   13.1117  -19.1161    0.0000 C   0  0
   13.1177  -23.3203    0.0000 C   0  0
   11.8949  -18.4114    0.0000 C   0  0
   14.3230  -18.4114    0.0000 C   0  0
   13.1177  -24.7178    0.0000 C   0  0
   11.8949  -17.0140    0.0000 C   0  0
   14.3230  -17.0140    0.0000 C   0  0
   13.1117  -16.3152    0.0000 C   0  0
   13.1117  -14.9176    0.0000 N   0  3
   11.9006  -14.2130    0.0000 O   0  0
   14.3288  -14.2130    0.0000 O   0  5
   10.6800  -19.1103    0.0000 C   0  0
    9.4658  -18.4134    0.0000 C   0  0
    8.2552  -19.1164    0.0000 C   0  0
    8.2587  -20.5255    0.0000 C   0  0
    9.4729  -21.2224    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 13  2  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  3 21  2  0
M  CHG  2  14   1  16  -1
M  END
> <Source_Id>
C14434

> <Synonyms>
EPN
 O-Ethyl O-p-nitrophenyl phenylphosphonothioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
EPN

> <Canonical_Smiles>
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2

> <MMDid>
10186

> <Molecular_Formula>
C14H14NO4PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.038117

$$$$

  SciTegic01210910582D

 20 24  0  0  0  0            999 V2000
   19.3900  -18.4100    0.0000 C   0  0
   19.3900  -19.8100    0.0000 C   0  0
   20.6024  -20.5100    0.0000 C   0  0
   21.8149  -19.8100    0.0000 C   0  0
   21.8149  -18.4100    0.0000 C   0  0
   20.6024  -17.7100    0.0000 C   0  0
   23.0273  -17.7100    0.0000 C   0  0
   23.0273  -16.3100    0.0000 C   0  0
   21.8149  -15.6100    0.0000 C   0  0
   20.6024  -16.3100    0.0000 C   0  0
   23.0273  -20.5100    0.0000 C   0  0
   24.2397  -19.8100    0.0000 C   0  0
   24.2397  -18.4100    0.0000 C   0  0
   25.4522  -17.7100    0.0000 C   0  0
   25.4522  -16.3100    0.0000 C   0  0
   24.2397  -15.6100    0.0000 C   0  0
   21.8149  -14.2100    0.0000 C   0  0
   20.6025  -13.5100    0.0000 C   0  0
   19.3900  -14.2100    0.0000 C   0  0
   19.3900  -15.6100    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 20  1  0
M  END
> <Source_Id>
C14435

> <Synonyms>
Benzo[e]pyrene
 1,2-Benzpyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzo[e]pyrene

> <Canonical_Smiles>
c1ccc2c(c1)c3cccc4ccc5cccc2c5c34

> <MMDid>
10187

> <Molecular_Formula>
C20H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.0939

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   13.2300  -12.6000    0.0000 P   0  0
   13.2300  -14.0000    0.0000 O   0  0
   11.8300  -12.6000    0.0000 S   0  0
   14.6300  -12.6000    0.0000 S   0  0
   13.2300  -11.2000    0.0000 O   0  0
   11.1300  -13.8124    0.0000 C   0  0
   15.3300  -13.8124    0.0000 C   0  0
    9.7302  -13.8124    0.0000 C   0  0
    9.0302  -15.0249    0.0000 C   0  0
    9.7302  -16.2373    0.0000 C   0  0
   11.1300  -16.2373    0.0000 C   0  0
   11.8300  -15.0249    0.0000 C   0  0
   14.6396  -15.0079    0.0000 C   0  0
   15.3395  -16.2204    0.0000 C   0  0
   16.7395  -16.2206    0.0000 C   0  0
   17.4299  -15.0251    0.0000 C   0  0
   16.7300  -13.8126    0.0000 C   0  0
   14.4424  -10.5000    0.0000 C   0  0
   15.6379  -11.1904    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 17  1  0
  5 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C14436

> <Synonyms>
Edifenphos
 EDDP
 O-Ethyl-S,S-diphenyl dithiophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Edifenphos

> <Canonical_Smiles>
CCOP(=O)(Sc1ccccc1)Sc2ccccc2

> <MMDid>
10188

> <Molecular_Formula>
C14H15O2PS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.025109

$$$$

  SciTegic01210910582D

 10 11  0  0  0  0            999 V2000
   19.4329  -18.7471    0.0000 C   0  0
   19.4329  -17.3428    0.0000 C   0  0
   20.6266  -16.6406    0.0000 C   0  0
   21.8906  -17.3428    0.0000 C   0  0
   21.8906  -18.7471    0.0000 C   0  0
   20.6266  -19.4493    0.0000 C   0  0
   23.2247  -16.9214    0.0000 S   0  0
   23.9971  -18.0449    0.0000 C   0  0
   23.2247  -19.1685    0.0000 N   0  0
   25.4015  -18.0449    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
M  END
> <Source_Id>
C14437
CPD-8766

> <Synonyms>
2-Mercaptobenzothiazole
 Captax
2-mercaptobenzothiazole

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Mercaptobenzothiazole

> <Canonical_Smiles>
Sc1nc2ccccc2s1

> <MMDid>
10189

> <Molecular_Formula>
C7H5NS2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.986341

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   13.5100  -17.1500    0.0000 C   0  0
   13.5100  -18.5500    0.0000 C   0  0
   14.7224  -19.2500    0.0000 C   0  0
   15.9349  -18.5500    0.0000 C   0  0
   15.9349  -17.1500    0.0000 C   0  0
   14.7224  -16.4500    0.0000 C   0  0
   17.2664  -18.9826    0.0000 C   0  0
   18.0893  -17.8500    0.0000 N   0  0
   17.2664  -16.7174    0.0000 C   0  0
   17.6975  -15.3906    0.0000 O   0  0
   17.6975  -20.3094    0.0000 O   0  0
   19.4600  -17.8500    0.0000 S   0  0
   20.1600  -19.0624    0.0000 C   0  0
   21.5598  -19.0624    0.0000 Cl  0  0
   19.4696  -20.2579    0.0000 Cl  0  0
   20.8503  -20.2580    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C14438

> <Synonyms>
Captan

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Captan

> <Canonical_Smiles>
ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

> <MMDid>
10190

> <Molecular_Formula>
C9H8Cl3NO2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.93413313

$$$$

  SciTegic01210910582D

 17 16  0  0  0  0            999 V2000
   15.3300  -14.0000    0.0000 P   0  0
   15.3300  -12.6000    0.0000 O   0  0
   13.9300  -14.0000    0.0000 O   0  0
   15.3300  -15.4000    0.0000 O   0  0
   16.7300  -14.0000    0.0000 O   0  0
   17.9424  -13.3000    0.0000 C   0  0
   19.1549  -14.0000    0.0000 C   0  0
   20.3673  -13.3000    0.0000 C   0  0
   21.5797  -14.0000    0.0000 C   0  0
   12.7176  -13.3000    0.0000 C   0  0
   11.5051  -14.0000    0.0000 C   0  0
   10.2927  -13.3000    0.0000 C   0  0
    9.0803  -14.0000    0.0000 C   0  0
   14.6300  -16.6124    0.0000 C   0  0
   15.3300  -17.8249    0.0000 C   0  0
   14.6300  -19.0373    0.0000 C   0  0
   15.3300  -20.2497    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14439

> <Synonyms>
Tributyl phosphate
 TBP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tributyl phosphate

> <Canonical_Smiles>
CCCCOP(=O)(OCCCC)OCCCC

> <MMDid>
10191

> <Molecular_Formula>
C12H27O4P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.164697

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   22.0500  -15.8200    0.0000 C   0  0
   22.0500  -17.2200    0.0000 C   0  0
   23.2624  -17.9200    0.0000 O   0  0
   24.4749  -17.2200    0.0000 C   0  0
   24.4749  -15.8200    0.0000 C   0  0
   23.2624  -15.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
M  END
> <Source_Id>
C14440
DB03316

> <Synonyms>
1,4-Dioxane
 p-Dioxane
1,4-Diethylene Dioxide

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1,4-Dioxane

> <Canonical_Smiles>
C1COCCO1

> <MMDid>
10192

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.2972  -19.1093    0.0000 C   0  0
   18.2972  -20.4695    0.0000 C   0  0
   19.4751  -21.1495    0.0000 C   0  0
   20.6530  -20.4695    0.0000 C   0  0
   20.6530  -19.1093    0.0000 C   0  0
   19.4751  -18.4293    0.0000 C   0  0
   21.8309  -21.1495    0.0000 C   0  0
   23.0088  -20.4695    0.0000 C   0  0
   23.0088  -19.1093    0.0000 C   0  0  2  0  0  0
   21.8309  -18.4293    0.0000 C   0  0  2  0  0  0
   24.1868  -18.4293    0.0000 C   0  0  1  0  0  0
   24.1868  -17.0691    0.0000 C   0  0  2  0  0  0
   23.0088  -16.3891    0.0000 C   0  0
   21.8309  -17.0691    0.0000 C   0  0
   26.5425  -18.4293    0.0000 C   0  0
   26.5425  -17.0691    0.0000 C   0  0
   25.3646  -16.3891    0.0000 C   0  0
   24.2138  -15.7091    0.0000 C   0  0
   25.3698  -15.0290    0.0000 O   0  0
   17.0777  -21.1738    0.0000 O   0  0
   27.7409  -16.3773    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  2 20  1  0
 16 21  2  0
M  END
> <Source_Id>
C14441

> <Synonyms>
16-Ketoestrone
 3-Hydroxy-1,3,5(10)-estratriene-16,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Ketoestrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)C2=O

> <MMDid>
10193

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.141245

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   23.0306  -19.8182    0.0000 P   0  0
   24.2417  -19.1194    0.0000 O   0  0
   21.8136  -19.1194    0.0000 O   0  0
   23.0306  -21.2157    0.0000 O   0  0
   22.0464  -20.8081    0.0000 S   0  0
   24.2417  -17.7161    0.0000 C   0  0
   20.6082  -19.8182    0.0000 C   0  0
   24.2477  -21.9203    0.0000 C   0  0
   23.0249  -17.0114    0.0000 C   0  0
   25.4530  -17.0114    0.0000 C   0  0
   23.0249  -15.6140    0.0000 C   0  0
   25.4530  -15.6140    0.0000 C   0  0
   24.2417  -14.9152    0.0000 C   0  0
   24.2417  -13.5176    0.0000 N   0  3
   23.0306  -12.8130    0.0000 O   0  0
   25.4588  -12.8130    0.0000 O   0  5
   26.6872  -14.9010    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 13  2  0
 12 17  1  0
M  CHG  2  14   1  16  -1
M  END
> <Source_Id>
C14442

> <Synonyms>
Fenitrothion
 O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
 MEP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenitrothion

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]

> <MMDid>
10194

> <Molecular_Formula>
C9H12NO5PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.017382

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.3400  -18.7600    0.0000 C   0  0
   18.3400  -20.1600    0.0000 C   0  0
   19.5524  -20.8600    0.0000 C   0  0
   20.7649  -20.1600    0.0000 C   0  0
   20.7649  -18.7600    0.0000 C   0  0
   19.5524  -18.0600    0.0000 C   0  0
   21.9960  -18.0490    0.0000 C   0  0
   23.2012  -18.7447    0.0000 C   0  0
   24.4135  -18.0446    0.0000 C   0  0
   24.4135  -16.6446    0.0000 C   0  0
   23.2083  -15.9489    0.0000 C   0  0
   21.9959  -16.6490    0.0000 C   0  0
   17.1276  -20.8600    0.0000 N   0  0
   25.6314  -15.9412    0.0000 N   0  0
   23.2085  -14.5604    0.0000 C   0  0
   19.5524  -22.2598    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  2 13  1  0
 10 14  1  0
 11 15  1  0
  3 16  1  0
M  END
> <Source_Id>
C14443

> <Synonyms>
3,3'-Dimethylbenzidine
 3,3'-Dimethyl-4,4'-diaminobiphenyl
 o-Tolidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3'-Dimethylbenzidine

> <Canonical_Smiles>
Cc1cc(ccc1N)c2ccc(N)c(C)c2

> <MMDid>
10195

> <Molecular_Formula>
C14H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.131348

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   23.0460  -17.3668    0.0000 C   0  0
   23.0401  -18.7704    0.0000 C   0  0
   21.8346  -16.6679    0.0000 C   0  0
   24.2632  -16.6739    0.0000 C   0  0
   21.8346  -19.4693    0.0000 C   0  0
   24.2515  -19.4750    0.0000 C   0  0
   20.6174  -17.3668    0.0000 C   0  0
   21.8405  -15.2704    0.0000 O   0  0
   25.4745  -17.3785    0.0000 C   0  0
   20.6174  -18.7704    0.0000 C   0  0
   21.8405  -20.8728    0.0000 O   0  0
   25.4687  -18.7762    0.0000 C   0  0
   19.4119  -16.6679    0.0000 C   0  0
   19.4119  -19.4693    0.0000 C   0  0
   18.2006  -17.3668    0.0000 C   0  0
   18.2006  -18.7704    0.0000 C   0  0
   26.7016  -16.6761    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 13 15  2  0
 14 16  2  0
  7 10  2  0
  9 12  1  0
 15 16  1  0
  9 17  1  0
M  END
> <Source_Id>
C14444

> <Synonyms>
2-Aminoanthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminoanthraquinone

> <Canonical_Smiles>
Nc1ccc2C(=O)c3ccccc3C(=O)c2c1

> <MMDid>
10196

> <Molecular_Formula>
C14H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.063329

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   22.4001  -15.6801    0.0000 P   0  0
   22.4001  -14.2801    0.0000 O   0  0
   21.0001  -15.6801    0.0000 O   0  0
   22.4001  -17.0801    0.0000 O   0  0
   23.8001  -15.6801    0.0000 O   0  0
   25.0125  -14.9801    0.0000 C   0  0
   26.2250  -15.6801    0.0000 C   0  0
   27.4374  -14.9801    0.0000 Cl  0  0
   19.7877  -14.9801    0.0000 C   0  0
   18.5752  -15.6801    0.0000 C   0  0
   21.7001  -18.2925    0.0000 C   0  0
   22.4001  -19.5050    0.0000 C   0  0
   17.3440  -14.9690    0.0000 Cl  0  0
   21.6891  -20.7361    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14445

> <Synonyms>
Tris(2-chloroethyl)phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tris(2-chloroethyl)phosphate

> <Canonical_Smiles>
ClCCOP(=O)(OCCCl)OCCCl

> <MMDid>
10197

> <Molecular_Formula>
C6H12Cl3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.95388013

$$$$

  SciTegic01210910582D

 26 25  0  0  0  0            999 V2000
   22.4167  -16.2027    0.0000 P   0  0
   22.4167  -14.8060    0.0000 O   0  0
   21.0200  -16.2027    0.0000 O   0  0
   22.4167  -17.5994    0.0000 O   0  0
   23.8133  -16.2027    0.0000 O   0  0
   25.0228  -15.5044    0.0000 C   0  0
   26.2325  -16.2027    0.0000 C   0  0
   27.4420  -15.5044    0.0000 O   0  0
   19.8105  -15.5044    0.0000 C   0  0
   18.6009  -16.2027    0.0000 C   0  0
   21.7183  -18.8089    0.0000 C   0  0
   22.4167  -20.0185    0.0000 C   0  0
   17.3726  -15.4933    0.0000 O   0  0
   21.7074  -21.2466    0.0000 O   0  0
   28.6380  -16.1945    0.0000 C   0  0
   29.8547  -15.4916    0.0000 C   0  0
   31.0319  -16.1709    0.0000 C   0  0
   32.2280  -15.4798    0.0000 C   0  0
   22.4200  -22.4807    0.0000 C   0  0
   21.7199  -23.6937    0.0000 C   0  0
   22.4007  -24.8720    0.0000 C   0  0
   21.7103  -26.0683    0.0000 C   0  0
   16.1609  -16.1926    0.0000 C   0  0
   14.9458  -15.4909    0.0000 C   0  0
   13.7679  -16.1707    0.0000 C   0  0
   12.5720  -15.4798    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C14446

> <Synonyms>
Tris(butoxyethyl)phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tris(butoxyethyl)phosphate

> <Canonical_Smiles>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

> <MMDid>
10198

> <Molecular_Formula>
C18H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.243342

$$$$

  SciTegic01210910582D

  7  7  0  0  0  0            999 V2000
   17.2200  -19.0400    0.0000 C   0  0
   17.2200  -20.4400    0.0000 C   0  0
   18.4324  -21.1400    0.0000 C   0  0
   19.6449  -20.4400    0.0000 C   0  0
   19.6449  -19.0400    0.0000 C   0  0
   18.4324  -18.3400    0.0000 N   0  0
   20.8760  -18.3290    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
M  END
> <Source_Id>
C14447

> <Synonyms>
2-Methylpyridine
 2-Picoline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methylpyridine

> <Canonical_Smiles>
Cc1ccccn1

> <MMDid>
10199

> <Molecular_Formula>
C6H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.057849

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   21.8405  -17.7107    0.0000 C   0  0
   23.0530  -18.4107    0.0000 C   0  0
   21.8405  -16.3106    0.0000 O   0  0
   23.0531  -19.8106    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
M  END
> <Source_Id>
C14448
CPD-8887

> <Synonyms>
Glyoxal
 Oxalaldehyde
 1,2-Ethanedione
glyoxal

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glyoxal

> <Canonical_Smiles>
O=CC=O

> <MMDid>
10200

> <Molecular_Formula>
C2H2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.00548

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   11.3798  -15.3903    0.0000 C   0  0
   10.1645  -16.0898    0.0000 O   0  0
   10.1727  -14.6831    0.0000 C   0  0
   12.5879  -14.6909    0.0000 C   0  0
   13.7961  -15.3903    0.0000 Cl  0  0
  1  3  1  0
  3  2  1  0
  1  4  1  0
  1  2  1  0
  4  5  1  0
M  END
> <Source_Id>
C14449

> <Synonyms>
Epichlorohydrin
 1-Chloro-2,3-epoxypropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epichlorohydrin

> <Canonical_Smiles>
ClCC1CO1

> <MMDid>
10201

> <Molecular_Formula>
C3H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.00289271

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   13.5800  -17.9900    0.0000 C   0  0
   13.5800  -19.3900    0.0000 C   0  0
   14.7924  -20.0900    0.0000 C   0  0
   16.0049  -19.3900    0.0000 C   0  0
   16.0049  -17.9900    0.0000 C   0  0
   14.7924  -17.2900    0.0000 C   0  0
   14.7924  -15.8902    0.0000 N   0  0
   14.7924  -21.4898    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
M  END
> <Source_Id>
C14450

> <Synonyms>
4-Chloroaniline
 1-Amino-4-chlorobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloroaniline

> <Canonical_Smiles>
Nc1ccc(Cl)cc1

> <MMDid>
10202

> <Molecular_Formula>
C6H6ClN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.01887671

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   21.2104  -17.3606    0.0000 C   0  0
   21.2104  -18.7606    0.0000 C   0  0
   22.4229  -19.4606    0.0000 C   0  0
   23.6354  -18.7606    0.0000 C   0  0
   23.6354  -17.3606    0.0000 C   0  0
   22.4229  -16.6605    0.0000 C   0  0
   22.4229  -15.2607    0.0000 C   0  0
   22.4229  -20.8605    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
M  END
> <Source_Id>
C14451
CPD-7697

> <Synonyms>
4-Chlorotoluene
4-chlorotoluene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Chlorotoluene

> <Canonical_Smiles>
Cc1ccc(Cl)cc1

> <MMDid>
10203

> <Molecular_Formula>
C7H7Cl

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.02362771

$$$$

  SciTegic01210910582D

  6  6  0  0  0  0            999 V2000
   16.2400  -18.4100    0.0000 C   0  0
   16.2400  -17.0100    0.0000 C   0  0
   17.4300  -16.3100    0.0000 N   0  0
   18.6900  -17.0100    0.0000 C   0  0
   18.6900  -18.4100    0.0000 C   0  0
   17.4300  -19.1100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
M  END
> <Source_Id>
C14452

> <Synonyms>
Morpholine
 Tetrahydro-1,4-oxazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Morpholine

> <Canonical_Smiles>
C1COCCN1

> <MMDid>
10204

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   16.8700  -17.9900    0.0000 C   0  0
   16.8700  -19.3900    0.0000 C   0  0
   18.0824  -20.0900    0.0000 C   0  0
   19.2949  -19.3900    0.0000 C   0  0
   19.2949  -17.9900    0.0000 C   0  0
   18.0824  -17.2900    0.0000 C   0  0
   18.0824  -15.8902    0.0000 O   0  0
   18.0824  -21.4898    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
M  END
> <Source_Id>
C14453
C14453

> <Synonyms>
4-Bromophenol
4-Bromophenol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Bromophenol

> <Canonical_Smiles>
Oc1ccc(Br)cc1

> <MMDid>
10205

> <Molecular_Formula>
C6H5BrO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.9523776

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   21.2105  -17.3606    0.0000 C   0  0
   21.2105  -18.7606    0.0000 C   0  0
   22.4230  -19.4606    0.0000 C   0  0
   23.6355  -18.7606    0.0000 C   0  0
   23.6355  -17.3606    0.0000 C   0  0
   22.4230  -16.6605    0.0000 C   0  0
   22.4230  -15.2607    0.0000 O   0  0
   22.4230  -20.8605    0.0000 Br  0  0
   24.8664  -16.6497    0.0000 Br  0  0
   19.9974  -16.6602    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  5  9  1  0
  1 10  1  0
M  END
> <Source_Id>
C14454
DB02417

> <Synonyms>
2,4,6-Tribromophenol
2,4,6-Tribromophenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2,4,6-Tribromophenol

> <Canonical_Smiles>
Oc1c(Br)cc(Br)cc1Br

> <MMDid>
10206

> <Molecular_Formula>
C6H3Br3O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.7734028

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.5200  -18.9000    0.0000 C   0  0
   16.5200  -20.3000    0.0000 C   0  0
   17.7324  -21.0000    0.0000 C   0  0
   18.9449  -20.3000    0.0000 C   0  0
   18.9449  -18.9000    0.0000 C   0  0
   17.7324  -18.2000    0.0000 C   0  0
   17.7324  -16.8002    0.0000 N   0  0
   18.9280  -16.1098    0.0000 C   0  0
   20.1152  -16.7952    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14455

> <Synonyms>
N-Ethylaniline
 N-Ethylbenzenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Ethylaniline

> <Canonical_Smiles>
CCNc1ccccc1

> <MMDid>
10207

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   17.0800  -17.4300    0.0000 C   0  0
   17.0800  -16.0300    0.0000 C   0  0
   18.2700  -15.3300    0.0000 C   0  0
   19.5300  -16.0300    0.0000 C   0  0
   19.5300  -17.4300    0.0000 C   0  0
   18.2700  -18.1300    0.0000 C   0  0
   18.2700  -19.5300    0.0000 N   0  3
   18.2700  -13.9300    0.0000 Cl  0  0
   17.0800  -20.2300    0.0000 O   0  0
   19.4600  -20.2300    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  2   7   1  10  -1
M  END
> <Source_Id>
C14456

> <Synonyms>
4-Chloronitrobenzene
 1-Chloro-4-nitrobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloronitrobenzene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(Cl)cc1

> <MMDid>
10208

> <Molecular_Formula>
C6H4ClNO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.99305671

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   23.6337  -19.4905    0.0000 C   0  0
   22.4226  -20.1926    0.0000 N   0  0
   23.6337  -18.0922    0.0000 N   0  0
   24.8449  -20.1868    0.0000 N   0  0
   21.2055  -19.4905    0.0000 C   0  0
   22.4226  -17.3901    0.0000 C   0  0
   26.0560  -19.4905    0.0000 C   0  0
   21.2055  -18.0922    0.0000 N   0  0
   19.9944  -20.1926    0.0000 N   0  0
   22.4226  -15.9916    0.0000 S   0  0
   27.2670  -20.1868    0.0000 C   0  0
   18.7832  -19.4905    0.0000 C   0  0
   17.5723  -20.1926    0.0000 C   0  0
   23.6312  -15.2936    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
  6  8  1  0
 10 14  1  0
M  END
> <Source_Id>
C14457

> <Synonyms>
Simetryn
 2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Simetryn

> <Canonical_Smiles>
CCNc1nc(NCC)nc(SC)n1

> <MMDid>
10209

> <Molecular_Formula>
C8H15N5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.104816

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   12.1800  -15.8900    0.0000 C   0  0
   12.1800  -17.2900    0.0000 C   0  0
   13.3924  -17.9900    0.0000 C   0  0
   14.6049  -17.2900    0.0000 C   0  0
   14.6049  -15.8900    0.0000 C   0  0
   13.3924  -15.1900    0.0000 C   0  0
   15.8173  -17.9900    0.0000 C   0  0
   17.0297  -17.2900    0.0000 C   0  0
   17.0297  -15.8900    0.0000 C   0  0
   15.8173  -15.1900    0.0000 O   0  0
   18.2273  -17.9815    0.0000 C   0  0
   18.2273  -19.3897    0.0000 C   0  0
   19.4398  -20.0897    0.0000 C   0  0
   20.6522  -19.3897    0.0000 C   0  0
   20.6522  -17.9815    0.0000 C   0  0
   19.4397  -17.2815    0.0000 C   0  0
   21.8631  -20.0888    0.0000 O   0  0
   15.8173  -19.3900    0.0000 O   0  0
   13.3924  -19.3898    0.0000 O   0  0
   10.9676  -15.1900    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  7 18  2  0
  3 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14458
HMDB05897

> <Synonyms>
Dihydrogenistein
 4',5,7-Trihydroxyisoflavan-4-one
Dihydrogenistein

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Dihydrogenistein

> <Canonical_Smiles>
Oc1ccc(cc1)C2COc3cc(O)cc(O)c3C2=O

> <MMDid>
10210

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   23.4090  -18.1525    0.0000 C   0  0
   24.6004  -17.4516    0.0000 C   0  0
   22.2175  -17.4516    0.0000 C   0  0
   23.4090  -19.5542    0.0000 C   0  0
   24.6004  -16.0499    0.0000 C   0  0
   25.8620  -18.1525    0.0000 C   0  0
   20.9559  -18.1525    0.0000 C   0  0
   22.2175  -16.0499    0.0000 C   0  0
   22.2175  -20.2551    0.0000 C   0  0
   24.6004  -20.2551    0.0000 C   0  0
   23.4090  -15.3490    0.0000 C   0  0
   25.8620  -15.3490    0.0000 C   0  0
   25.8620  -19.5542    0.0000 C   0  0
   27.0535  -17.4516    0.0000 C   0  0
   20.9560  -19.5542    0.0000 C   0  0
   19.7645  -17.4516    0.0000 C   0  0
   27.0535  -16.0499    0.0000 C   0  0
   19.7645  -20.2551    0.0000 C   0  0
   18.5730  -18.1525    0.0000 C   0  0
   18.5730  -19.5542    0.0000 C   0  0
   28.2449  -15.3490    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 17 21  1  0
M  END
> <Source_Id>
C14459

> <Synonyms>
2-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35

> <MMDid>
10211

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   13.2300  -15.5400    0.0000 C   0  0
   13.2300  -14.1400    0.0000 C   0  0
   14.4200  -13.4400    0.0000 C   0  0
   15.6800  -14.1400    0.0000 C   0  0
   15.6800  -15.5400    0.0000 C   0  0
   14.4200  -16.2400    0.0000 C   0  0
   18.0600  -14.1400    0.0000 C   0  0
   18.0600  -15.5400    0.0000 C   0  0
   16.8700  -16.2400    0.0000 C   0  0
   19.3200  -13.4400    0.0000 C   0  0
   20.5100  -14.1400    0.0000 C   0  0
   20.5100  -15.5400    0.0000 C   0  0
   19.3200  -16.2400    0.0000 C   0  0
   21.7253  -16.2351    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C14460

> <Synonyms>
2-Hydroxyfluorene
 Fluoren-2-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyfluorene

> <Canonical_Smiles>
Oc1ccc2c(Cc3ccccc23)c1

> <MMDid>
10212

> <Molecular_Formula>
C13H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.073165

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   23.3800  -18.1300    0.0000 C   0  0
   24.5700  -17.4300    0.0000 C   0  0
   22.1900  -17.4300    0.0000 C   0  0
   23.3800  -19.5300    0.0000 C   0  0
   24.5700  -16.0300    0.0000 C   0  0
   25.8300  -18.1300    0.0000 C   0  0
   20.9300  -18.1300    0.0000 C   0  0
   22.1900  -16.0300    0.0000 C   0  0
   22.1900  -20.2300    0.0000 C   0  0
   24.5700  -20.2300    0.0000 C   0  0
   23.3800  -15.3300    0.0000 C   0  0
   25.8300  -15.3300    0.0000 C   0  0
   25.8300  -19.5300    0.0000 C   0  0
   27.0200  -17.4300    0.0000 C   0  0
   20.9300  -19.5300    0.0000 C   0  0
   19.7400  -17.4300    0.0000 C   0  0
   27.0200  -16.0300    0.0000 C   0  0
   19.7400  -20.2300    0.0000 C   0  0
   18.5500  -18.1300    0.0000 C   0  0
   18.5500  -19.5300    0.0000 C   0  0
   28.2100  -18.1300    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 14 21  1  0
M  END
> <Source_Id>
C14461

> <Synonyms>
3-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35

> <MMDid>
10213

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   15.1200  -18.0600    0.0000 C   0  0
   15.1200  -19.4600    0.0000 C   0  0
   16.3324  -20.1600    0.0000 C   0  0
   17.5449  -19.4600    0.0000 C   0  0
   17.5449  -18.0600    0.0000 C   0  0
   16.3324  -17.3600    0.0000 C   0  0
   16.3324  -15.9602    0.0000 O   0  0
   18.7760  -20.1710    0.0000 Cl  0  0
   16.3324  -21.5598    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
M  END
> <Source_Id>
C14462

> <Synonyms>
3,4-Dichlorophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dichlorophenol

> <Canonical_Smiles>
Oc1ccc(Cl)c(Cl)c1

> <MMDid>
10214

> <Molecular_Formula>
C6H4Cl2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.96392042

$$$$

  SciTegic01210910582D

 10  9  0  0  1  0            999 V2000
   21.4900  -15.7500    0.0000 C   0  0  2  0  0  0
   22.6800  -16.4500    0.0000 C   0  0
   20.3000  -16.4500    0.0000 C   0  0
   22.1200  -14.5600    0.0000 C   0  0
   20.7200  -14.5600    0.0000 O   0  0
   23.9400  -15.7500    0.0000 C   0  0
   22.6800  -17.9900    0.0000 O   0  0
   19.1100  -15.7500    0.0000 C   0  0
   25.1300  -16.4500    0.0000 O   0  0
   23.9400  -14.3500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  2  0
  3  8  1  0
  6  9  1  0
  6 10  2  0
M  END
> <Source_Id>
C14463

> <Synonyms>
(R)-3-Hydroxy-3-methyl-2-oxopentanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-3-Hydroxy-3-methyl-2-oxopentanoate

> <Canonical_Smiles>
CC[C@@](C)(O)C(=O)C(=O)O

> <MMDid>
10215

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   23.5427   -7.2880    0.0000 C   0  0
   24.7797   -9.3816    0.0000 C   0  0
   22.4041   -8.0024    0.0000 C   0  0
   23.5712  -10.0960    0.0000 C   0  0
   24.7654   -7.9776    0.0000 C   0  0
   22.4181   -9.4062    0.0000 C   0  0
   25.9742   -7.2632    0.0000 C   0  0
   27.1971   -7.9531    0.0000 C   0  0
   28.4058   -7.2387    0.0000 C   0  0
   21.1394  -10.1205    0.0000 O   0  0
   29.6235   -7.9252    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
M  END
> <Source_Id>
C14464

> <Synonyms>
4-n-Butylphenol
 p-Hydroxybutylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-n-Butylphenol

> <Canonical_Smiles>
CCCCc1ccc(O)cc1

> <MMDid>
10216

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   18.1527  -16.6680    0.0000 C   0  0
   19.3897  -18.7616    0.0000 C   0  0
   17.0141  -17.3824    0.0000 C   0  0
   18.1812  -19.4760    0.0000 C   0  0
   19.3754  -17.3576    0.0000 C   0  0
   17.0281  -18.7862    0.0000 C   0  0
   20.5842  -16.6432    0.0000 C   0  0
   21.8071  -17.3331    0.0000 C   0  0
   26.6704  -17.2836    0.0000 C   0  0
   23.0158  -16.6187    0.0000 C   0  0
   25.4474  -16.5940    0.0000 C   0  0
   24.2387  -17.3083    0.0000 C   0  0
   15.7494  -19.5005    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6 13  1  0
  7  8  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Source_Id>
C14465

> <Synonyms>
4-n-Hexylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-n-Hexylphenol

> <Canonical_Smiles>
CCCCCCc1ccc(O)cc1

> <MMDid>
10217

> <Molecular_Formula>
C12H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.135765

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   18.1527  -16.6680    0.0000 C   0  0
   19.3897  -18.7616    0.0000 C   0  0
   17.0141  -17.3824    0.0000 C   0  0
   18.1812  -19.4760    0.0000 C   0  0
   19.3754  -17.3576    0.0000 C   0  0
   17.0281  -18.7862    0.0000 C   0  0
   20.5842  -16.6432    0.0000 C   0  0
   21.8071  -17.3331    0.0000 C   0  0
   23.0158  -16.6187    0.0000 C   0  0
   25.4474  -16.5940    0.0000 C   0  0
   24.2387  -17.3083    0.0000 C   0  0
   15.7494  -19.5005    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Source_Id>
C14466

> <Synonyms>
4-n-Pentylphenol
 p-Amylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-n-Pentylphenol

> <Canonical_Smiles>
CCCCCc1ccc(O)cc1

> <MMDid>
10218

> <Molecular_Formula>
C11H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.120115

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   17.8500  -18.2700    0.0000 C   0  0
   17.8500  -19.6700    0.0000 C   0  0  1  0  0  0
   19.2500  -19.6700    0.0000 C   0  0  1  0  0  0
   19.2500  -18.2700    0.0000 C   0  0
   14.2100  -20.3700    0.0000 C   0  0
   14.2100  -21.7700    0.0000 C   0  0
   15.4000  -22.4700    0.0000 C   0  0
   16.6600  -21.7700    0.0000 C   0  0
   16.6600  -20.3700    0.0000 C   0  0
   15.4000  -19.6700    0.0000 C   0  0
   22.8900  -20.3700    0.0000 C   0  0
   22.8900  -21.7700    0.0000 C   0  0
   21.7000  -22.4700    0.0000 C   0  0
   20.4400  -21.7700    0.0000 C   0  0
   20.4400  -20.3700    0.0000 C   0  0
   21.7000  -19.6700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2  9  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 15  1  1
M  END
> <Source_Id>
C14467

> <Synonyms>
cis-1,2-Diphenylcyclobutane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-Diphenylcyclobutane

> <Canonical_Smiles>
C1C[C@@H]([C@@H]1c2ccccc2)c3ccccc3

> <MMDid>
10219

> <Molecular_Formula>
C16H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.1252

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   13.7900  -12.6000    0.0000 C   0  0
   13.7900  -14.0000    0.0000 C   0  0
   15.0024  -14.7000    0.0000 C   0  0
   16.2149  -14.0000    0.0000 C   0  0
   16.2149  -12.6000    0.0000 C   0  0
   15.0024  -11.9000    0.0000 C   0  0
   17.4460  -11.8890    0.0000 C   0  0
   17.4460  -14.7110    0.0000 C   0  0
   18.6512  -12.5847    0.0000 O   0  0
   18.6512  -14.0153    0.0000 O   0  0
   17.4457  -10.5001    0.0000 O   0  0
   17.4457  -16.0999    0.0000 O   0  0
   19.8335  -11.9019    0.0000 C   0  0
   19.8335  -14.6981    0.0000 C   0  0
   21.0275  -12.5912    0.0000 C   0  0
   19.8335  -10.5002    0.0000 C   0  0
   21.0275  -14.0088    0.0000 C   0  0
   19.8335  -16.0998    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  1  0
  8 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
M  END
> <Source_Id>
C14468

> <Synonyms>
Diisopropyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisopropyl phthalate

> <Canonical_Smiles>
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C

> <MMDid>
10220

> <Molecular_Formula>
C14H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.12051

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   18.7473  -17.3424    0.0000 C   0  0
   18.7473  -18.7482    0.0000 C   0  0
   19.9647  -19.4511    0.0000 C   0  0
   21.1823  -18.7482    0.0000 C   0  0
   21.1823  -17.3424    0.0000 C   0  0
   19.9647  -16.6394    0.0000 C   0  0
   22.4185  -16.6284    0.0000 C   0  0
   22.4185  -19.4621    0.0000 C   0  0
   23.6287  -17.3270    0.0000 O   0  0
   23.6287  -18.7635    0.0000 O   0  0
   22.4182  -15.2337    0.0000 O   0  0
   22.4182  -20.8568    0.0000 O   0  0
   24.8159  -16.6414    0.0000 C   0  0
   24.8159  -19.4492    0.0000 C   0  0
   26.0149  -17.3335    0.0000 C   0  0
   26.0149  -18.7570    0.0000 C   0  0
   27.2473  -19.4688    0.0000 C   0  0
   27.2342  -16.6293    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  1  0
  8 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C14469

> <Synonyms>
Di-n-propylphthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di-n-propylphthalate

> <Canonical_Smiles>
CCCOC(=O)c1ccccc1C(=O)OCCC

> <MMDid>
10221

> <Molecular_Formula>
C14H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.12051

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   18.7802  -17.3566    0.0000 C   0  0
   18.7802  -18.7585    0.0000 C   0  0
   19.9973  -19.4594    0.0000 C   0  0
   19.9973  -16.6556    0.0000 C   0  0
   21.2071  -17.3566    0.0000 C   0  0
   21.2012  -18.7585    0.0000 C   0  0
   22.4123  -19.4646    0.0000 C   0  0
   22.4244  -16.6609    0.0000 C   0  0
   23.6355  -17.3669    0.0000 C   0  0
   23.6927  -18.7653    0.0000 C   0  0
   24.8274  -19.4752    0.0000 C   0  0
   26.0446  -18.7872    0.0000 C   0  0
   26.0573  -17.3888    0.0000 C   0  0
   24.8527  -16.6789    0.0000 C   0  0
   17.5686  -19.4598    0.0000 C   0  0
   17.5701  -20.8598    0.0000 C   0  0
   18.7872  -21.5607    0.0000 C   0  0
   19.9989  -20.8594    0.0000 C   0  0
   24.4345  -15.0987    0.0000 C   0  0
   22.8354  -15.1498    0.0000 C   0  0
   27.2749  -16.7004    0.0000 C   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 18  1  0
 14 19  1  0
 19 20  1  0
 20  8  1  0
 13 21  1  0
M  END
> <Source_Id>
C14470

> <Synonyms>
3-Methylcholanthrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methylcholanthrene

> <Canonical_Smiles>
Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25

> <MMDid>
10222

> <Molecular_Formula>
C21H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.1252

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   19.3411  -19.0666    0.0000 C   0  0
   19.3411  -20.4677    0.0000 C   0  0
   20.5545  -21.1682    0.0000 C   0  0
   21.7680  -20.4677    0.0000 C   0  0
   21.7680  -19.0666    0.0000 C   0  0
   20.5545  -18.3662    0.0000 C   0  0
   22.9998  -18.3550    0.0000 C   0  0
   24.2061  -19.0513    0.0000 C   0  0
   25.4192  -18.3506    0.0000 C   0  0
   25.4192  -16.9495    0.0000 C   0  0
   24.2133  -16.2534    0.0000 C   0  0
   22.9997  -16.9540    0.0000 C   0  0
   26.6468  -16.2405    0.0000 O   0  0
   18.1310  -21.1665    0.0000 Cl  0  0
   21.8079  -16.2653    0.0000 Cl  0  0
   26.6243  -19.0461    0.0000 Cl  0  0
   23.0003  -21.1796    0.0000 Cl  0  0
   18.1416  -18.3741    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
  2 14  1  0
 12 15  1  0
  9 16  1  0
  4 17  1  0
  1 18  1  0
M  END
> <Source_Id>
C14471

> <Synonyms>
4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl
 2,2',4',5,5'-pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl

> <Canonical_Smiles>
Oc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl

> <MMDid>
10223

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   26.6177  -15.6194    0.0000 C   0  0
   26.6177  -16.9503    0.0000 C   0  0
   25.3569  -14.9190    0.0000 C   0  0
   25.4269  -17.7208    0.0000 C   0  0
   24.1661  -15.6194    0.0000 C   0  0
   18.1421  -17.8609    0.0000 C   0  0
   19.4029  -17.0904    0.0000 C   0  0
   19.4730  -19.9622    0.0000 C   0  0
   23.0454  -19.1217    0.0000 C   0  0
   24.1661  -17.0904    0.0000 C   0  0
   18.1421  -19.2618    0.0000 C   0  0
   20.6638  -17.7908    0.0000 C   0  0
   20.6638  -19.1917    0.0000 C   0  0
   21.8547  -19.8922    0.0000 C   0  0
   23.0454  -17.7908    0.0000 C   0  0
   17.0215  -20.0323    0.0000 O   0  0
   21.9247  -21.2231    0.0000 O   0  0
   21.7846  -17.0904    0.0000 O   0  0
   27.8186  -14.9126    0.0000 O   0  0
   16.9072  -17.1683    0.0000 O   0  0
   19.4652  -21.3480    0.0000 O   0  0
   15.7436  -19.4231    0.0000 C   0  0
   18.3508  -22.1046    0.0000 C   0  0
   16.9591  -15.7509    0.0000 C   0  0
   29.0139  -15.5897    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 11  1  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 14 17  2  0
 15 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
 16 22  1  0
 21 23  1  0
 20 24  1  0
 19 25  1  0
M  END
> <Source_Id>
C14472

> <Synonyms>
4',5,6,7-Tetramethoxyflavone
 Tetra-O-methylscutellarein

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4',5,6,7-Tetramethoxyflavone

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2

> <MMDid>
10224

> <Molecular_Formula>
C19H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.11034

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   16.8700  -12.9500    0.0000 C   0  0
   16.8700  -14.3500    0.0000 C   0  0
   18.0824  -15.0500    0.0000 C   0  0
   19.2949  -14.3500    0.0000 C   0  0
   19.2949  -12.9500    0.0000 C   0  0
   18.0824  -12.2500    0.0000 C   0  0
   20.5073  -15.0500    0.0000 C   0  0
   21.7197  -14.3500    0.0000 N   0  0
   21.7197  -12.9500    0.0000 N   0  0
   20.5073  -12.2500    0.0000 C   0  0
   20.5073  -10.8500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  2  0
M  END
> <Source_Id>
C14473

> <Synonyms>
1(2H)-Phthalazinone
 Phthalazin-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1(2H)-Phthalazinone

> <Canonical_Smiles>
O=C1NN=Cc2ccccc12

> <MMDid>
10225

> <Molecular_Formula>
C8H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.048013

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   21.9722  -17.2606    0.0000 C   0  0
   19.5712  -17.2606    0.0000 C   0  0
   21.9664  -18.6535    0.0000 C   0  0
   23.0796  -16.5437    0.0000 C   0  0
   19.6295  -18.6477    0.0000 C   0  0
   18.3705  -16.5553    0.0000 C   0  0
   20.7717  -19.3587    0.0000 O   0  0
   23.1786  -19.3528    0.0000 C   0  0
   24.2336  -17.1906    0.0000 C   0  0
   23.0972  -15.3722    0.0000 O   0  0
   18.3531  -19.3354    0.0000 C   0  0
   17.1641  -17.2430    0.0000 C   0  0
   23.1786  -20.7457    0.0000 C   0  0
   24.2453  -18.5078    0.0000 C   0  0
   25.3641  -16.5203    0.0000 C   0  0
   17.1524  -18.6301    0.0000 C   0  0
   25.3991  -19.1547    0.0000 C   0  0
   26.5182  -17.1616    0.0000 C   0  0
   26.5415  -18.4787    0.0000 C   0  0
   27.7420  -19.1547    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
  5  7  1  0
 12 16  1  0
 18 19  1  0
M  END
> <Source_Id>
C14474

> <Synonyms>
Benzarone
 2-Ethyl-3-(4-hydroxybenzoyl)benzofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzarone

> <Canonical_Smiles>
CCc1oc2ccccc2c1C(=O)c3ccc(O)cc3

> <MMDid>
10226

> <Molecular_Formula>
C17H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.094295

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.2972  -19.1093    0.0000 C   0  0
   18.2972  -20.4695    0.0000 C   0  0
   19.4751  -21.1495    0.0000 C   0  0
   20.6530  -20.4695    0.0000 C   0  0
   20.6530  -19.1093    0.0000 C   0  0  2  0  0  0
   19.4751  -18.4293    0.0000 C   0  0
   21.8309  -21.1495    0.0000 C   0  0
   23.0088  -20.4695    0.0000 C   0  0  2  0  0  0
   23.0088  -19.1093    0.0000 C   0  0  2  0  0  0
   21.8309  -18.4293    0.0000 C   0  0  2  0  0  0
   24.1868  -18.4293    0.0000 C   0  0  1  0  0  0
   24.1868  -17.0691    0.0000 C   0  0  2  0  0  0
   23.0088  -16.3891    0.0000 C   0  0
   21.8309  -17.0691    0.0000 C   0  0
   26.5425  -18.4293    0.0000 C   0  0
   26.5425  -17.0691    0.0000 C   0  0
   25.3646  -16.3891    0.0000 C   0  0  2  0  0  0
   24.2138  -15.7091    0.0000 C   0  0
   25.3698  -15.0290    0.0000 O   0  0
   24.2239  -21.1711    0.0000 C   0  0
   17.0777  -21.1739    0.0000 O   0  0
   20.6500  -17.7100    0.0000 C   0  0
   26.6700  -16.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  8 20  1  6
  2 21  2  0
  5 22  1  1
 17 23  1  6
M  END
> <Source_Id>
C14475
HMDB06048
LMST02020017
DB01471

> <Synonyms>
Bolasterone
 7alpha,17alpha-Dimethyltestosterone
 17beta-Hydroxy-7alpha,17-dimethylandrost-4-en-3-one
 U19763
Bolasterone
LMST02020017
Bolasterone

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Bolasterone

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@H]13

> <MMDid>
10227

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   26.6483  -15.2174    0.0000 C   0  0
   26.6483  -16.5498    0.0000 C   0  0
   25.3861  -14.5162    0.0000 C   0  0
   25.4562  -17.3212    0.0000 C   0  0
   24.1939  -15.2174    0.0000 C   0  0
   18.1630  -17.4615    0.0000 C   0  0
   19.4252  -16.6901    0.0000 C   0  0
   19.4954  -19.5652    0.0000 C   0  0
   23.0719  -18.7237    0.0000 C   0  0
   24.1939  -16.6901    0.0000 C   0  0
   18.1630  -18.8640    0.0000 C   0  0
   20.6876  -17.3913    0.0000 C   0  0
   20.6876  -18.7938    0.0000 C   0  0
   21.8798  -19.4951    0.0000 C   0  0
   23.0719  -17.3913    0.0000 C   0  0
   17.0411  -19.6354    0.0000 O   0  0
   21.9499  -20.8275    0.0000 O   0  0
   21.8097  -16.6901    0.0000 O   0  0
   27.8506  -14.5098    0.0000 O   0  0
   16.9267  -16.7681    0.0000 O   0  0
   19.4876  -20.9526    0.0000 O   0  0
   15.7617  -19.0255    0.0000 C   0  0
   16.9086  -15.3490    0.0000 C   0  0
   19.4648  -15.2615    0.0000 O   0  0
   20.5892  -14.5376    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6  7  2  0
  6 11  1  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 14 17  2  0
 15 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
 16 22  1  0
 20 23  1  0
  7 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C14476

> <Synonyms>
Xanthomicrol
 4',5-dihydroxy-6,7,8-trimethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthomicrol

> <Canonical_Smiles>
COc1c(O)c2C(=O)C=C(Oc2c(OC)c1OC)c3ccc(O)cc3

> <MMDid>
10228

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   18.2972  -19.1093    0.0000 C   0  0
   18.2972  -20.4695    0.0000 C   0  0
   19.4751  -21.1495    0.0000 C   0  0
   20.6530  -20.4695    0.0000 C   0  0  1  0  0  0
   20.6530  -19.1093    0.0000 C   0  0  2  0  0  0
   19.4751  -18.4293    0.0000 C   0  0
   21.8309  -21.1495    0.0000 C   0  0
   23.0088  -20.4695    0.0000 C   0  0
   23.0088  -19.1093    0.0000 C   0  0  2  0  0  0
   21.8309  -18.4293    0.0000 C   0  0  2  0  0  0
   24.1868  -18.4293    0.0000 C   0  0  1  0  0  0
   24.1868  -17.0691    0.0000 C   0  0  2  0  0  0
   23.0088  -16.3891    0.0000 C   0  0
   21.8309  -17.0691    0.0000 C   0  0
   26.5425  -18.4293    0.0000 C   0  0
   26.5425  -17.0691    0.0000 C   0  0
   25.3646  -16.3891    0.0000 C   0  0  2  0  0  0
   24.2138  -15.7091    0.0000 C   0  0
   25.3698  -15.0290    0.0000 O   0  0
   16.8700  -20.4400    0.0000 F   0  0
   17.6400  -21.6300    0.0000 F   0  0
   20.6500  -17.7100    0.0000 C   0  0
   26.5534  -14.3517    0.0000 C   0  0
   27.7448  -15.0459    0.0000 O   0  0
   26.5590  -12.9503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
  2 21  1  0
  5 22  1  1
 19 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Source_Id>
C14477

> <Synonyms>
3,3-Difluoro-5alpha-androstan-17beta-yl acetate
 3,3-Difluoroandrostane-17-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3-Difluoro-5alpha-androstan-17beta-yl acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10229

> <Molecular_Formula>
C21H32F2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.2370364

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   18.4184  -19.7927    0.0000 C   0  0
   18.4184  -21.1568    0.0000 C   0  0
   19.5996  -21.8387    0.0000 C   0  0
   20.7808  -21.1568    0.0000 C   0  0
   20.7808  -19.7927    0.0000 C   0  0  2  0  0  0
   19.5996  -19.1108    0.0000 C   0  0
   21.9620  -21.8387    0.0000 C   0  0
   23.1432  -21.1568    0.0000 C   0  0
   23.1432  -19.7927    0.0000 C   0  0  2  0  0  0
   21.9620  -19.1108    0.0000 C   0  0  2  0  0  0
   24.3244  -19.1108    0.0000 C   0  0  1  0  0  0
   24.3244  -17.7468    0.0000 C   0  0  2  0  0  0
   23.1432  -17.0649    0.0000 C   0  0
   21.9620  -17.7468    0.0000 C   0  0
   26.6867  -19.1108    0.0000 C   0  0
   26.6867  -17.7468    0.0000 C   0  0
   25.5055  -17.0649    0.0000 C   0  0  2  0  0  0
   24.3515  -16.3830    0.0000 C   0  0
   25.5108  -15.7010    0.0000 C   0  0
   20.7778  -18.3895    0.0000 C   0  0
   26.6977  -15.0218    0.0000 C   0  0
   17.2070  -21.8561    0.0000 O   0  0
   20.7773  -17.0634    0.0000 O   0  0
   24.2689  -14.9778    0.0000 O   0  0
   26.8100  -16.7300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 14 23  2  0
 19 24  2  0
 17 25  1  6
M  END
> <Source_Id>
C14478

> <Synonyms>
21-Deoxycortisone
 17alpha-Hydroxypregn-4-ene-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Deoxycortisone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
10230

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   27.0200  -16.3800    0.0000 C   0  0
   27.0200  -17.7800    0.0000 C   0  0
   28.2100  -18.4800    0.0000 C   0  0
   29.4700  -17.7800    0.0000 C   0  0
   29.4700  -16.3800    0.0000 C   0  0  2  0  0  0
   28.2100  -15.6800    0.0000 C   0  0
   30.6600  -18.4800    0.0000 C   0  0  2  0  0  0
   31.8500  -17.7800    0.0000 C   0  0
   31.8500  -16.3800    0.0000 C   0  0  2  0  0  0
   30.6600  -15.6800    0.0000 C   0  0  2  0  0  0
   33.1100  -15.6800    0.0000 C   0  0  1  0  0  0
   33.1100  -14.2800    0.0000 C   0  0  2  0  0  0
   31.8500  -13.5800    0.0000 C   0  0
   30.6600  -14.2800    0.0000 C   0  0  2  0  0  0
   34.4400  -16.1000    0.0000 C   0  0
   35.2100  -14.9800    0.0000 C   0  0  2  0  0  0
   34.4400  -13.8600    0.0000 C   0  0  2  0  0  0
   25.8300  -18.4800    0.0000 O   0  0
   29.4700  -14.9800    0.0000 C   0  0
   29.4700  -13.5800    0.0000 O   0  0
   33.1100  -12.8800    0.0000 C   0  0
   34.4400  -12.0400    0.0000 C   0  0
   30.6600  -17.0800    0.0000 F   0  0
   30.6600  -19.8800    0.0000 F   0  0
   35.7700  -13.5100    0.0000 O   0  0
   36.6100  -14.9800    0.0000 C   0  0
   35.6300  -11.3400    0.0000 C   0  0
   33.2500  -11.3400    0.0000 O   0  0
   36.8200  -12.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 10 23  1  6
  7 24  1  6
 17 25  1  6
 16 26  1  6
 22 27  1  0
 22 28  2  0
 27 29  1  0
M  END
> <Source_Id>
C14479

> <Synonyms>
Flumethasone
 6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4- diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flumethasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
10231

> <Molecular_Formula>
C22H28F2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1904814

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   20.3181  -16.1902    0.0000 N   0  0
   20.3181  -17.5920    0.0000 C   0  0
   21.5320  -18.2928    0.0000 N   0  0
   22.7460  -17.5920    0.0000 C   0  0
   22.7460  -16.1902    0.0000 C   0  0
   21.5320  -15.4894    0.0000 C   0  0
   19.1042  -18.2928    0.0000 O   0  0
   21.5320  -14.0878    0.0000 O   0  0
   23.9786  -15.4784    0.0000 N   0  0
   25.1540  -14.7885    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  2  0
  6  8  2  0
  5  9  2  0
  9 10  3  0
M  END
> <Source_Id>
C14480

> <Synonyms>
5-Diazouracil
 2,6-Dioxo-5-diazopyrimidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Diazouracil

> <Canonical_Smiles>
O=C1NC(=O)\C(=N/#N)\C=N1

> <MMDid>
10232

> <Molecular_Formula>
C4H2N4O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.017776

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   18.0388  -16.8173    0.0000 C   0  0
   18.0388  -15.4788    0.0000 C   0  0
   19.1765  -14.8096    0.0000 C   0  0
   20.3812  -15.4788    0.0000 C   0  0
   20.3812  -16.8173    0.0000 C   0  0
   19.1765  -17.4865    0.0000 C   0  0
   22.6566  -15.4788    0.0000 C   0  0
   22.6566  -16.8173    0.0000 C   0  0
   21.5189  -17.4865    0.0000 C   0  0
   23.8612  -14.8096    0.0000 C   0  0
   24.9990  -15.4788    0.0000 C   0  0
   24.9990  -16.8173    0.0000 C   0  0
   23.8612  -17.4865    0.0000 C   0  0
   26.1609  -17.4819    0.0000 N   0  0
   23.8786  -18.9000    0.0000 O   0  0
   27.3766  -16.7732    0.0000 C   0  0
   28.5983  -17.4717    0.0000 C   0  0
   27.3707  -15.4000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C14481

> <Synonyms>
1-Hydroxy-2-acetamidofluorene
 1-Hydroxy-N-2-fluorenylacetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxy-2-acetamidofluorene

> <Canonical_Smiles>
CC(=O)Nc1ccc2c(Cc3ccccc23)c1O

> <MMDid>
10233

> <Molecular_Formula>
C15H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.094629

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   18.0172  -17.2193    0.0000 C   0  0
   18.0172  -18.5795    0.0000 C   0  0  1  0  0  0
   19.1951  -19.2595    0.0000 C   0  0
   20.3730  -18.5795    0.0000 C   0  0
   20.3730  -17.2193    0.0000 C   0  0  2  0  0  0
   19.1951  -16.5393    0.0000 C   0  0
   21.5509  -19.2595    0.0000 C   0  0
   22.7288  -18.5795    0.0000 C   0  0
   22.7288  -17.2193    0.0000 C   0  0  2  0  0  0
   21.5509  -16.5393    0.0000 C   0  0  2  0  0  0
   23.9068  -16.5393    0.0000 C   0  0  1  0  0  0
   23.9068  -15.1791    0.0000 C   0  0  2  0  0  0
   22.7288  -14.4991    0.0000 C   0  0
   21.5509  -15.1791    0.0000 C   0  0
   26.2625  -16.5393    0.0000 C   0  0
   26.2625  -15.1791    0.0000 C   0  0
   25.0846  -14.4991    0.0000 C   0  0  2  0  0  0
   23.9338  -13.8191    0.0000 C   0  0
   25.0898  -13.1390    0.0000 C   0  0
   16.7977  -19.2839    0.0000 O   0  0
   20.3700  -15.8200    0.0000 C   0  0
   26.2734  -12.4617    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  1
  5 21  1  1
 19 22  1  0
M  END
> <Source_Id>
C14482

> <Synonyms>
3beta-Hydroxypregn-5-ene
 5-Pregnen-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxypregn-5-ene

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10234

> <Molecular_Formula>
C21H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.260965

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.0172  -17.2193    0.0000 C   0  0
   18.0172  -18.5795    0.0000 C   0  0
   19.1951  -19.2595    0.0000 C   0  0
   20.3730  -18.5795    0.0000 C   0  0
   20.3730  -17.2193    0.0000 C   0  0
   19.1951  -16.5393    0.0000 C   0  0
   21.5509  -19.2595    0.0000 C   0  0
   22.7288  -18.5795    0.0000 C   0  0
   22.7288  -17.2193    0.0000 C   0  0  2  0  0  0
   21.5509  -16.5393    0.0000 C   0  0  2  0  0  0
   23.9068  -16.5393    0.0000 C   0  0  1  0  0  0
   23.9068  -15.1791    0.0000 C   0  0  2  0  0  0
   22.7288  -14.4991    0.0000 C   0  0
   21.5509  -15.1791    0.0000 C   0  0
   26.2625  -16.5393    0.0000 C   0  0
   26.2625  -15.1791    0.0000 C   0  0
   25.0846  -14.4991    0.0000 C   0  0  2  0  0  0
   23.9338  -13.8191    0.0000 C   0  0
   25.0898  -13.1390    0.0000 O   0  0
   16.7977  -19.2838    0.0000 O   0  0
   26.3900  -14.1400    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
 17 21  1  6
M  END
> <Source_Id>
C14483

> <Synonyms>
17alpha-Methylestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Methylestradiol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <MMDid>
10235

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
    9.4464  -17.6103    0.0000 C   0  0
    9.4464  -18.9736    0.0000 C   0  0
   10.6268  -19.6550    0.0000 C   0  0
   11.8072  -18.9736    0.0000 C   0  0
   11.8072  -17.6103    0.0000 C   0  0  2  0  0  0
   10.6268  -16.9289    0.0000 C   0  0
   12.9877  -19.6550    0.0000 C   0  0
   14.1681  -18.9736    0.0000 C   0  0
   14.1681  -17.6103    0.0000 C   0  0  2  0  0  0
   12.9877  -16.9289    0.0000 C   0  0  2  0  0  0
   15.3486  -16.9289    0.0000 C   0  0  1  0  0  0
   15.3486  -15.5658    0.0000 C   0  0  2  0  0  0
   14.1681  -14.8843    0.0000 C   0  0
   12.9877  -15.5658    0.0000 C   0  0  2  0  0  0
   17.7093  -16.9289    0.0000 C   0  0
   17.7093  -15.5658    0.0000 C   0  0
   16.5289  -14.8843    0.0000 C   0  0  2  0  0  0
   12.9903  -18.2919    0.0000 F   0  0
   15.3056  -14.2029    0.0000 C   0  0
   16.5342  -13.5213    0.0000 C   0  0
   11.8042  -16.2080    0.0000 C   0  0
   17.7203  -12.8425    0.0000 C   0  0
    8.2358  -19.6724    0.0000 O   0  0
   11.8037  -14.8828    0.0000 O   0  0
   15.2931  -12.7985    0.0000 O   0  0
   17.8326  -14.5496    0.0000 O   0  0
   18.9327  -13.5486    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
 20 22  1  0
  2 23  2  0
 14 24  1  1
 20 25  2  0
 17 26  1  6
 22 27  1  0
M  END
> <Source_Id>
C14484

> <Synonyms>
9-Fluoroprednisolone
 Isoflupredone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoroprednisolone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
10236

> <Molecular_Formula>
C21H27FO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.1842532

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   18.6229  -17.1961    0.0000 C   0  0
   18.6229  -18.5544    0.0000 C   0  0
   19.7992  -19.2335    0.0000 C   0  0
   20.9755  -18.5544    0.0000 C   0  0
   20.9755  -17.1961    0.0000 C   0  0
   19.7992  -16.5170    0.0000 C   0  0
   22.1518  -19.2335    0.0000 C   0  0
   23.3281  -18.5544    0.0000 C   0  0
   23.3281  -17.1961    0.0000 C   0  0
   22.1518  -16.5170    0.0000 C   0  0  2  0  0  0
   24.5045  -16.5170    0.0000 C   0  0  1  0  0  0
   24.5045  -15.1586    0.0000 C   0  0  2  0  0  0
   23.3281  -14.4795    0.0000 C   0  0
   22.1518  -15.1586    0.0000 C   0  0
   26.8571  -16.5170    0.0000 C   0  0
   26.8571  -15.1586    0.0000 C   0  0
   25.6808  -14.4795    0.0000 C   0  0  2  0  0  0
   24.5315  -13.8005    0.0000 C   0  0
   25.6859  -13.1213    0.0000 O   0  0
   17.4050  -19.2578    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
M  END
> <Source_Id>
C14485

> <Synonyms>
17beta-Dihydroequilin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Dihydroequilin

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
10237

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   35.4220  -22.1074    0.0000 C   0  0  2  0  0  0
   36.6082  -21.4295    0.0000 C   0  0  2  0  0  0
   35.4105  -23.4805    0.0000 C   0  0  2  0  0  0
   34.2475  -21.4236    0.0000 C   0  0
   35.4162  -20.7400    0.0000 C   0  0
   37.7945  -22.1191    0.0000 C   0  0
   36.5967  -20.0562    0.0000 O   0  0
   37.7887  -20.7400    0.0000 C   0  0
   34.2242  -24.1584    0.0000 C   0  0  1  0  0  0
   37.7829  -23.4922    0.0000 C   0  0
   33.0555  -22.0957    0.0000 C   0  0
   36.5967  -18.6948    0.0000 C   0  0
   38.9692  -20.0505    0.0000 C   0  0
   33.0438  -23.4631    0.0000 C   0  0  2  0  0  0
   34.2242  -25.5317    0.0000 C   0  0
   37.7829  -18.0110    0.0000 C   0  0
   35.4162  -18.0169    0.0000 O   0  0
   31.8575  -24.1409    0.0000 C   0  0  2  0  0  0
   33.0321  -26.2096    0.0000 C   0  0
   31.8518  -25.5200    0.0000 C   0  0
   30.6771  -23.4572    0.0000 C   0  0
   30.6771  -26.2036    0.0000 C   0  0
   29.4908  -24.1409    0.0000 C   0  0
   29.4908  -25.5200    0.0000 C   0  0
   28.2988  -26.1979    0.0000 O   0  0
   38.9983  -18.7139    0.0000 C   0  0
   40.2152  -18.0126    0.0000 C   0  0
   41.4427  -18.7232    0.0000 C   0  0
   42.6681  -18.0179    0.0000 C   0  0
   43.8907  -18.7264    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  7 12  1  0
  8 13  3  0
  9 14  1  0
  9 15  1  6
 12 16  1  0
 12 17  2  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  6
 20 22  2  0
 21 23  1  0
 22 24  1  0
 24 25  2  0
  6 10  1  0
 14 11  1  1
 19 20  1  0
 23 24  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C14486

> <Synonyms>
Norethindrone enanthate
 Norethisterone enanthate
 17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norethindrone enanthate

> <Canonical_Smiles>
CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C

> <MMDid>
10238

> <Molecular_Formula>
C27H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.282095

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.5152  -15.5744    0.0000 C   0  0  2  0  0  0
   19.7002  -14.8972    0.0000 C   0  0  2  0  0  0
   18.5037  -16.9461    0.0000 C   0  0  2  0  0  0
   17.3419  -14.8913    0.0000 C   0  0
   18.5794  -14.2085    0.0000 C   0  0
   20.8852  -15.5861    0.0000 C   0  0
   19.6887  -13.4554    0.0000 O   0  0
   20.8794  -14.2085    0.0000 C   0  0
   17.3186  -17.6233    0.0000 C   0  0  1  0  0  0
   20.8736  -16.9578    0.0000 C   0  0
   16.1512  -15.5627    0.0000 C   0  0
   22.0587  -13.5197    0.0000 C   0  0
   16.1395  -16.9287    0.0000 C   0  0  2  0  0  0
   17.3186  -18.9952    0.0000 C   0  0
   14.9544  -17.6058    0.0000 C   0  0  2  0  0  0
   16.1278  -19.6724    0.0000 C   0  0
   14.9487  -18.9835    0.0000 C   0  0
   13.7752  -16.9228    0.0000 C   0  0
   13.7752  -19.6664    0.0000 C   0  0
   12.5902  -17.6058    0.0000 C   0  0
   12.5902  -18.9835    0.0000 C   0  0
   11.3994  -19.6607    0.0000 O   0  0
   15.0127  -16.2398    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
  8 12  3  0
  9 13  1  0
  9 14  1  6
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
  6 10  1  0
 13 11  1  1
 16 17  1  0
 20 21  1  0
 15 23  1  1
M  END
> <Source_Id>
C14487

> <Synonyms>
Ethisterone
 17alpha-Ethinyl testosterone
 Progestolets
 17alpha-Ethynyl-17beta-hydroxyandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethisterone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C

> <MMDid>
10239

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   20.9814  -14.8992    0.0000 C   0  0  2  0  0  0
   22.1630  -14.2240    0.0000 C   0  0  2  0  0  0
   20.9699  -16.2669    0.0000 C   0  0  2  0  0  0
   19.8115  -14.2181    0.0000 C   0  0
   20.9756  -13.5373    0.0000 C   0  0
   23.3445  -14.9109    0.0000 C   0  0
   22.1515  -12.8562    0.0000 C   0  0
   19.7883  -16.9421    0.0000 C   0  0  1  0  0  0
   23.3330  -16.2785    0.0000 C   0  0
   18.6243  -14.8876    0.0000 C   0  0
   18.6126  -16.2495    0.0000 C   0  0  2  0  0  0
   19.7883  -18.3100    0.0000 C   0  0
   17.4309  -16.9246    0.0000 C   0  0  2  0  0  0
   18.6009  -18.9853    0.0000 C   0  0
   17.4253  -18.2984    0.0000 C   0  0
   16.2552  -16.2436    0.0000 C   0  0
   16.2552  -18.9793    0.0000 C   0  0
   15.0737  -16.9246    0.0000 C   0  0
   15.0737  -18.2984    0.0000 C   0  0
   13.8863  -18.9736    0.0000 O   0  0
   17.4191  -15.5626    0.0000 C   0  0
   20.9161  -12.1567    0.0000 O   0  0
   23.3471  -12.1522    0.0000 C   0  0
   24.5369  -12.8258    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  8 11  1  0
  8 12  1  6
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
  6  9  1  0
 11 10  1  1
 14 15  1  0
 18 19  1  0
 13 21  1  1
  7 22  2  0
  7 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C14488

> <Synonyms>
21-Fluoroprogesterone
 21-Fluoropregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Fluoroprogesterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF

> <MMDid>
10240

> <Molecular_Formula>
C21H29FO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.2151582

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   18.9677  -21.3228    0.0000 C   0  0
   18.9677  -22.6863    0.0000 C   0  0
   20.1483  -23.3678    0.0000 C   0  0
   21.3289  -22.6863    0.0000 C   0  0
   21.3289  -21.3228    0.0000 C   0  0  2  0  0  0
   20.1483  -20.6413    0.0000 C   0  0
   22.5096  -23.3678    0.0000 C   0  0
   23.6901  -22.6863    0.0000 C   0  0
   23.6901  -21.3228    0.0000 C   0  0  2  0  0  0
   22.5096  -20.6413    0.0000 C   0  0  2  0  0  0
   24.8708  -20.6413    0.0000 C   0  0  1  0  0  0
   24.8708  -19.2780    0.0000 C   0  0  2  0  0  0
   23.6901  -18.5964    0.0000 C   0  0
   22.5096  -19.2780    0.0000 C   0  0
   27.2318  -20.6413    0.0000 C   0  0
   27.2318  -19.2780    0.0000 C   0  0
   26.0513  -18.5964    0.0000 C   0  0  2  0  0  0
   24.8278  -17.9149    0.0000 C   0  0
   26.0566  -17.2332    0.0000 C   0  0
   27.2428  -16.5543    0.0000 C   0  0
   17.7570  -23.3852    0.0000 O   0  0
   24.8153  -16.5103    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 19 20  1  0
  2 21  2  0
 19 22  2  0
M  END
> <Source_Id>
C14489

> <Synonyms>
19-Norprogesterone
 19-Norpregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Norprogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
10241

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.3701  -17.5613    0.0000 C   0  0
   21.3701  -18.9211    0.0000 C   0  0
   22.5477  -19.6009    0.0000 C   0  0
   23.7252  -18.9211    0.0000 C   0  0  1  0  0  0
   23.7252  -17.5613    0.0000 C   0  0  2  0  0  0
   22.5477  -16.8815    0.0000 C   0  0
   24.9027  -19.6009    0.0000 C   0  0
   26.0803  -18.9211    0.0000 C   0  0
   26.0803  -17.5613    0.0000 C   0  0  2  0  0  0
   24.9027  -16.8815    0.0000 C   0  0  2  0  0  0
   27.2580  -16.8815    0.0000 C   0  0  1  0  0  0
   27.2580  -15.5218    0.0000 C   0  0  2  0  0  0
   26.0803  -14.8420    0.0000 C   0  0
   24.9027  -15.5218    0.0000 C   0  0
   29.6129  -16.8815    0.0000 C   0  0
   29.6129  -15.5218    0.0000 C   0  0
   28.4354  -14.8420    0.0000 C   0  0  2  0  0  0
   27.2149  -14.1622    0.0000 C   0  0
   28.4406  -13.4823    0.0000 O   0  0
   20.1510  -19.6253    0.0000 O   0  0
   23.7222  -16.1624    0.0000 C   0  0
   20.1727  -16.8696    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  5 21  1  1
  1 22  1  0
M  END
> <Source_Id>
C14490
LMST02020044

> <Synonyms>
Stenbolone
 17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one
LMST02020044

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stenbolone

> <Canonical_Smiles>
CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O

> <MMDid>
10242

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   19.6201  -20.5713    0.0000 C   0  0
   19.6201  -21.9311    0.0000 C   0  0
   20.7977  -22.6109    0.0000 C   0  0
   21.9752  -21.9311    0.0000 C   0  0
   21.9752  -20.5713    0.0000 C   0  0  2  0  0  0
   20.7977  -19.8915    0.0000 C   0  0
   23.1527  -22.6109    0.0000 C   0  0
   24.3303  -21.9311    0.0000 C   0  0
   24.3303  -20.5713    0.0000 C   0  0  2  0  0  0
   23.1527  -19.8915    0.0000 C   0  0  2  0  0  0
   25.5080  -19.8915    0.0000 C   0  0  1  0  0  0
   25.5080  -18.5318    0.0000 C   0  0  2  0  0  0
   24.3303  -17.8520    0.0000 C   0  0
   23.1527  -18.5318    0.0000 C   0  0
   27.8629  -19.8915    0.0000 C   0  0
   27.8629  -18.5318    0.0000 C   0  0
   26.6854  -17.8520    0.0000 C   0  0  2  0  0  0
   25.4649  -17.1722    0.0000 C   0  0
   26.6906  -16.4923    0.0000 O   0  0
   18.4010  -22.6353    0.0000 O   0  0
   28.0000  -17.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
 17 21  1  6
M  END
> <Source_Id>
C14491

> <Synonyms>
Normethandrolone
 Methylestrenolone
 17alpha-Methyl-19-nortestosterone
 Normethandrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Normethandrolone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
10243

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   13.1600  -15.8200    0.0000 C   0  0
   13.1600  -17.2200    0.0000 C   0  0
   14.3724  -17.9200    0.0000 C   0  0
   15.5849  -17.2200    0.0000 C   0  0
   15.5849  -15.8200    0.0000 C   0  0
   14.3724  -15.1200    0.0000 C   0  0
   16.7973  -17.9200    0.0000 N   0  0
   18.0097  -17.2200    0.0000 C   0  0
   18.0097  -15.8200    0.0000 C   0  0
   16.7973  -15.1200    0.0000 C   0  0
   17.4973  -19.1324    0.0000 C   0  0
   18.7097  -18.4324    0.0000 S   0  0
   17.1407  -20.4631    0.0000 C   0  0
   19.2073  -15.1285    0.0000 C   0  0
   20.3956  -15.8145    0.0000 O   0  0
   19.2074  -13.7203    0.0000 O   0  0
   16.7973  -13.7200    0.0000 O   0  0
   11.9476  -15.1200    0.0000 F   0  0
   11.9476  -17.9200    0.0000 N   0  0
   10.7521  -17.2296    0.0000 C   0  0
    9.5396  -17.9295    0.0000 C   0  0
    9.5394  -19.3295    0.0000 N   0  0
   10.7349  -20.0199    0.0000 C   0  0
   11.9474  -19.3200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  7 11  1  0
 11 12  1  0
  8 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  2  0
  1 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
M  END
> <Source_Id>
C14492

> <Synonyms>
Ulifloxacin
 NM 394

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ulifloxacin

> <Canonical_Smiles>
CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCNCC4

> <MMDid>
10244

> <Molecular_Formula>
C16H16FN3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.0896412

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.5052  -20.9476    0.0000 C   0  0
   19.5052  -22.3092    0.0000 C   0  0  1  0  0  0
   20.6843  -22.9898    0.0000 C   0  0
   21.8633  -22.3092    0.0000 C   0  0
   21.8633  -20.9476    0.0000 C   0  0  2  0  0  0
   20.6843  -20.2670    0.0000 C   0  0
   23.0423  -22.9898    0.0000 C   0  0
   24.2214  -22.3092    0.0000 C   0  0
   24.2214  -20.9476    0.0000 C   0  0  2  0  0  0
   23.0423  -20.2670    0.0000 C   0  0  2  0  0  0
   25.4007  -20.2670    0.0000 C   0  0  1  0  0  0
   25.4007  -18.9055    0.0000 C   0  0  2  0  0  0
   24.2214  -18.2249    0.0000 C   0  0
   23.0423  -18.9055    0.0000 C   0  0
   27.7586  -20.2670    0.0000 C   0  0
   27.7586  -18.9055    0.0000 C   0  0
   26.5796  -18.2249    0.0000 C   0  0  2  0  0  0
   25.4275  -17.5442    0.0000 C   0  0
   26.5848  -16.8634    0.0000 O   0  0
   18.2846  -23.0143    0.0000 O   0  0
   27.8958  -17.8724    0.0000 C   0  0
   21.8681  -19.5546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  1
 17 21  1  6
  5 22  1  1
M  END
> <Source_Id>
C14493
LMST02020012

> <Synonyms>
Methandriol
 Protandren
LMST02020012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Methandriol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10245

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.4306  -23.8537    0.0000 C   0  0
   19.4306  -25.2566    0.0000 C   0  0
   18.2199  -23.1611    0.0000 C   0  0
   20.6414  -23.1611    0.0000 N   0  0
   18.2199  -25.9609    0.0000 C   0  0
   17.0034  -23.8537    0.0000 C   0  0
   21.8580  -23.8596    0.0000 C   0  0
   17.0034  -25.2566    0.0000 C   0  0
   23.0686  -23.1611    0.0000 C   0  0
   21.8520  -25.2566    0.0000 O   0  0
   15.7925  -25.9609    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  6  8  2  0
M  END
> <Source_Id>
C14494

> <Synonyms>
4-Chloroacetanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloroacetanilide

> <Canonical_Smiles>
CC(=O)Nc1ccc(Cl)cc1

> <MMDid>
10246

> <Molecular_Formula>
C8H8ClNO

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.02944171

$$$$

  SciTegic01210910582D

 34 37  0  0  1  0            999 V2000
    9.0588  -14.6290    0.0000 C   0  0
    9.0588  -15.9897    0.0000 C   0  0  1  0  0  0
   10.2370  -16.6698    0.0000 C   0  0
   11.4151  -15.9897    0.0000 C   0  0  1  0  0  0
   11.4151  -14.6290    0.0000 C   0  0  2  0  0  0
   10.2370  -13.9489    0.0000 C   0  0
   12.5934  -16.6698    0.0000 C   0  0
   13.7715  -15.9897    0.0000 C   0  0
   13.7715  -14.6290    0.0000 C   0  0
   12.5934  -13.9489    0.0000 C   0  0
   14.9498  -13.9489    0.0000 C   0  0  1  0  0  0
   14.9498  -12.5884    0.0000 C   0  0  2  0  0  0
   13.7715  -11.9082    0.0000 C   0  0
   12.5934  -12.5884    0.0000 C   0  0
   17.3059  -13.9489    0.0000 C   0  0
   17.3059  -12.5884    0.0000 C   0  0
   16.1278  -11.9082    0.0000 C   0  0  2  0  0  0
   14.9767  -15.3093    0.0000 C   0  0
   14.9069  -11.2281    0.0000 C   0  0
   16.1331  -10.5478    0.0000 C   0  0
   11.4121  -13.2294    0.0000 C   0  0
   17.3169   -9.8703    0.0000 C   0  0
    7.8506  -16.6872    0.0000 O   0  0
   14.8944   -9.8264    0.0000 C   0  0
    9.3800  -17.7800    0.0000 C   0  0
   11.1300  -18.3400    0.0000 C   0  0
   13.7024  -10.2283    0.0000 O   0  0
   14.8996   -8.4000    0.0000 O   0  0
   18.5063  -10.5633    0.0000 C   0  0
   19.6987   -9.8810    0.0000 C   0  0
   20.8822  -10.5704    0.0000 C   0  0
   22.0807   -9.8846    0.0000 C   0  0
   20.8767  -11.9699    0.0000 C   0  0
   19.7044   -8.4704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 11 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
 20 22  1  0
  2 23  1  1
 20 24  1  0
  3 25  1  0
  3 26  1  0
 24 27  1  0
 24 28  2  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  2  0
M  END
> <Source_Id>
C14495

> <Synonyms>
Eburicoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eburicoic acid

> <Canonical_Smiles>
CC(C)C(=C)CCC([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3)C(=O)O

> <MMDid>
10247

> <Molecular_Formula>
C31H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.375995

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   18.9677  -21.3228    0.0000 C   0  0
   18.9677  -22.6863    0.0000 C   0  0
   20.1483  -23.3678    0.0000 C   0  0
   21.3289  -22.6863    0.0000 C   0  0
   21.3289  -21.3228    0.0000 C   0  0
   20.1483  -20.6413    0.0000 C   0  0
   22.5096  -23.3678    0.0000 C   0  0
   23.6901  -22.6863    0.0000 C   0  0
   23.6901  -21.3228    0.0000 C   0  0  2  0  0  0
   22.5096  -20.6413    0.0000 C   0  0  2  0  0  0
   24.8708  -20.6413    0.0000 C   0  0  1  0  0  0
   24.8708  -19.2780    0.0000 C   0  0  1  0  0  0
   23.6901  -18.5964    0.0000 C   0  0
   22.5096  -19.2780    0.0000 C   0  0
   24.8278  -17.9149    0.0000 C   0  0
   17.7570  -23.3852    0.0000 O   0  0
   26.0832  -21.3413    0.0000 C   0  0
   27.2957  -20.6413    0.0000 C   0  0
   27.2957  -19.2780    0.0000 C   0  0
   26.0832  -18.5780    0.0000 O   0  0
   28.5235  -18.5695    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 12 15  1  1
  2 16  1  0
 11 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C14496

> <Synonyms>
Estrololactone
 3-Hydroxy-D-homo-17a-oxaestra-1,3,5(10)-trien-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estrololactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)O2

> <MMDid>
10248

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.6201  -20.5713    0.0000 C   0  0
   19.6201  -21.9311    0.0000 C   0  0
   20.7977  -22.6109    0.0000 C   0  0
   21.9752  -21.9311    0.0000 C   0  0
   21.9752  -20.5713    0.0000 C   0  0  2  0  0  0
   20.7977  -19.8915    0.0000 C   0  0
   23.1527  -22.6109    0.0000 C   0  0  1  0  0  0
   24.3303  -21.9311    0.0000 C   0  0
   24.3303  -20.5713    0.0000 C   0  0  2  0  0  0
   23.1527  -19.8915    0.0000 C   0  0  2  0  0  0
   25.5080  -19.8915    0.0000 C   0  0  1  0  0  0
   25.5080  -18.5318    0.0000 C   0  0  2  0  0  0
   24.3303  -17.8520    0.0000 C   0  0
   23.1527  -18.5318    0.0000 C   0  0
   27.8629  -19.8915    0.0000 C   0  0
   27.8629  -18.5318    0.0000 C   0  0
   26.6854  -17.8520    0.0000 C   0  0  2  0  0  0
   25.5349  -17.1722    0.0000 C   0  0
   26.6906  -16.4923    0.0000 O   0  0
   18.4010  -22.6353    0.0000 O   0  0
   21.9722  -19.1724    0.0000 C   0  0
   23.1700  -24.0100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  5 21  1  1
  7 22  1  1
M  END
> <Source_Id>
C14497
HMDB06259
LMST02020054

> <Synonyms>
6beta-Hydroxytestosterone
 6beta,17beta-Dihydroxyandrost-4-en-3-one
6 b hydroxy testosterone
LMST02020054

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6beta-Hydroxytestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10249

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   19.6288  -21.3490    0.0000 C   0  0
   19.6288  -22.7097    0.0000 C   0  0
   20.8070  -23.3898    0.0000 C   0  0
   21.9851  -22.7097    0.0000 C   0  0
   21.9851  -21.3490    0.0000 C   0  0
   20.8070  -20.6689    0.0000 C   0  0
   23.1634  -23.3898    0.0000 C   0  0
   24.3415  -22.7097    0.0000 C   0  0
   24.3415  -21.3490    0.0000 C   0  0
   23.1634  -20.6689    0.0000 C   0  0
   25.5198  -20.6689    0.0000 C   0  0  1  0  0  0
   25.5198  -19.3084    0.0000 C   0  0  2  0  0  0
   24.3415  -18.6282    0.0000 C   0  0
   23.1634  -19.3084    0.0000 C   0  0
   27.8759  -20.6689    0.0000 C   0  0
   27.8759  -19.3084    0.0000 C   0  0
   26.6978  -18.6282    0.0000 C   0  0  1  0  0  0
   25.4769  -17.9481    0.0000 C   0  0
   26.7031  -17.2678    0.0000 O   0  0
   18.4206  -23.4072    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  6
  2 20  1  0
M  END
> <Source_Id>
C14498

> <Synonyms>
17alpha-Dihydroequilenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Dihydroequilenin

> <Canonical_Smiles>
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O

> <MMDid>
10250

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   33.5621  -25.5865    0.0000 C   0  0
   32.1541  -25.5865    0.0000 C   0  0
   32.8581  -26.7833    0.0000 O   0  0
   34.7424  -24.9200    0.0000 C   0  0
   35.9549  -25.6200    0.0000 C   0  0
   37.1673  -24.9200    0.0000 C   0  0
   38.3797  -25.6200    0.0000 C   0  0
   39.5922  -24.9200    0.0000 C   0  0
   40.8046  -25.6200    0.0000 C   0  0
   42.0170  -24.9200    0.0000 C   0  0
   43.2295  -25.6200    0.0000 C   0  0
   44.4419  -24.9200    0.0000 C   0  0
   45.6544  -25.6200    0.0000 C   0  0
   46.8668  -24.9200    0.0000 C   0  0
   48.0792  -25.6200    0.0000 C   0  0
   49.2997  -24.9153    0.0000 C   0  0
   50.4993  -25.6080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14499

> <Synonyms>
1,2-Epoxyhexadecane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Epoxyhexadecane

> <Canonical_Smiles>
CCCCCCCCCCCCCCC1CO1

> <MMDid>
10251

> <Molecular_Formula>
C16H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.245315

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   24.4122  -15.3197    0.0000 C   0  0  2  0  0  0
   25.5938  -14.6445    0.0000 C   0  0
   24.4007  -16.6875    0.0000 C   0  0  2  0  0  0
   23.2422  -14.6386    0.0000 C   0  0
   24.4064  -13.9578    0.0000 C   0  0
   26.7753  -15.3314    0.0000 C   0  0
   23.2190  -17.3627    0.0000 C   0  0  1  0  0  0
   26.7638  -16.6991    0.0000 C   0  0
   22.0550  -15.3081    0.0000 C   0  0
   22.0433  -16.6701    0.0000 C   0  0  2  0  0  0
   23.2190  -18.7307    0.0000 C   0  0
   20.8615  -17.3452    0.0000 C   0  0  2  0  0  0
   22.0316  -19.4060    0.0000 C   0  0
   20.8559  -18.7191    0.0000 C   0  0
   19.6858  -16.6642    0.0000 C   0  0
   19.6858  -19.4000    0.0000 C   0  0
   18.5042  -17.3452    0.0000 C   0  0
   18.5042  -18.7191    0.0000 C   0  0
   17.3168  -19.3943    0.0000 O   0  0
   25.5988  -13.2302    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  7 10  1  0
  7 11  1  6
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  6
 14 16  2  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
  6  8  1  0
 10  9  1  1
 13 14  1  0
 17 18  1  0
  2 20  2  0
M  END
> <Source_Id>
C14500
DB01434

> <Synonyms>
19-Norandrostenedione
 delta4-Estrene-3,17-dione
19-norandrostenedione

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
19-Norandrostenedione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CCC2=O

> <MMDid>
10252

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   11.1300  -13.4400    0.0000 C   0  0
   11.1300  -14.8400    0.0000 C   0  0
   12.3424  -15.5400    0.0000 C   0  0
   13.5549  -14.8400    0.0000 C   0  0
   13.5549  -13.4400    0.0000 C   0  0
   12.3424  -12.7400    0.0000 C   0  0
   14.7860  -12.7290    0.0000 N   0  0
   15.9912  -13.4247    0.0000 C   0  0
   15.9916  -14.8396    0.0000 C   0  0
   17.2042  -15.5393    0.0000 C   0  0
   18.4165  -14.8389    0.0000 C   0  0
   18.4160  -13.4239    0.0000 C   0  0
   17.2034  -12.7243    0.0000 C   0  0
   19.6247  -15.5360    0.0000 N   0  0
   20.8166  -14.8473    0.0000 C   0  0
   22.0061  -15.5336    0.0000 C   0  0
   23.2184  -14.8332    0.0000 C   0  0
   23.2179  -13.4332    0.0000 C   0  0
   22.0284  -12.7469    0.0000 C   0  0
   20.8162  -13.4473    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
M  END
> <Source_Id>
C14501

> <Synonyms>
N,N'-Diphenyl-p-phenylenediamine
 DPPD

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N'-Diphenyl-p-phenylenediamine

> <Canonical_Smiles>
N(c1ccccc1)c2ccc(Nc3ccccc3)cc2

> <MMDid>
10253

> <Molecular_Formula>
C18H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.131348

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   25.0980  -15.4851    0.0000 C   0  0  2  0  0  0
   26.2785  -14.8106    0.0000 C   0  0  2  0  0  0
   25.1565  -16.8515    0.0000 C   0  0  2  0  0  0
   23.9292  -14.8047    0.0000 C   0  0
   25.0922  -14.1247    0.0000 C   0  0
   27.5288  -15.4969    0.0000 C   0  0
   23.9061  -17.5261    0.0000 C   0  0  1  0  0  0
   27.5170  -16.8632    0.0000 C   0  0
   22.7432  -15.4736    0.0000 C   0  0
   22.7315  -16.8342    0.0000 C   0  0  2  0  0  0
   23.9061  -18.8928    0.0000 C   0  0
   21.5508  -17.5086    0.0000 C   0  0  2  0  0  0
   22.7197  -19.5674    0.0000 C   0  0
   21.5452  -18.8811    0.0000 C   0  0
   20.3764  -16.8283    0.0000 C   0  0
   20.3764  -19.5614    0.0000 C   0  0
   19.1959  -17.5086    0.0000 C   0  0
   19.1959  -18.8811    0.0000 C   0  0
   18.0097  -19.5557    0.0000 O   0  0
   21.5392  -16.1481    0.0000 C   0  0
   26.2835  -13.3978    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  7 10  1  0
  7 11  1  6
 10 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
  6  8  1  0
 10  9  1  1
 13 14  1  0
 17 18  1  0
 12 20  1  1
  2 21  1  1
M  END
> <Source_Id>
C14502
LMST02020018
DB01541

> <Synonyms>
Boldenone
 17beta-Boldenone
LMST02020018
Boldenone

> <Source>
KEGG_Compound
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Boldenone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10254

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   24.4122  -15.3197    0.0000 C   0  0  2  0  0  0
   25.5938  -14.6445    0.0000 C   0  0
   24.4007  -16.6875    0.0000 C   0  0  2  0  0  0
   23.2422  -14.6386    0.0000 C   0  0
   24.4064  -13.9578    0.0000 C   0  0
   26.7753  -15.3314    0.0000 C   0  0
   25.5823  -13.2767    0.0000 C   0  0
   23.2190  -17.3627    0.0000 C   0  0  1  0  0  0
   26.7638  -16.6991    0.0000 C   0  0
   22.0550  -15.3081    0.0000 C   0  0
   22.0433  -16.6701    0.0000 C   0  0  2  0  0  0
   23.2190  -18.7307    0.0000 C   0  0
   20.8615  -17.3452    0.0000 C   0  0  2  0  0  0
   22.0316  -19.4060    0.0000 C   0  0
   20.8559  -18.7191    0.0000 C   0  0
   19.6858  -16.6642    0.0000 C   0  0
   19.6858  -19.4000    0.0000 C   0  0
   18.5042  -17.3452    0.0000 C   0  0
   18.5042  -18.7191    0.0000 C   0  0  2  0  0  0
   17.3168  -19.3943    0.0000 O   0  0
   20.8497  -15.9832    0.0000 C   0  0
   24.3469  -12.5771    0.0000 O   0  0
   26.7780  -12.5726    0.0000 C   0  0
   16.0873  -18.6734    0.0000 C   0  0
   14.8728  -19.3639    0.0000 C   0  0
   16.0967  -17.2900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  8 11  1  0
  8 12  1  6
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  1
  6  9  1  0
 11 10  1  1
 14 15  2  0
 18 19  1  0
 13 21  1  1
  7 22  2  0
  7 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C14503

> <Synonyms>
16-Dehydropregnenolone acetate
 3beta-Acetyloxy-pregna-5,16-dien-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Dehydropregnenolone acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(=O)C)[C@@H]3CC=C2C1

> <MMDid>
10255

> <Molecular_Formula>
C23H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.235145

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   19.7718  -16.9981    0.0000 C   0  0
   19.7729  -18.3883    0.0000 C   0  0
   20.9750  -16.3021    0.0000 C   0  0
   20.9773  -19.0825    0.0000 C   0  0
   22.1795  -16.9961    0.0000 C   0  0
   22.1807  -18.3863    0.0000 C   0  0
   23.3829  -16.3002    0.0000 C   0  0
   23.3852  -19.0804    0.0000 C   0  0
   24.5873  -16.9943    0.0000 O   0  0
   24.5884  -18.3844    0.0000 O   0  0
   25.7801  -16.3040    0.0000 C   0  0
   26.9952  -17.0043    0.0000 C   0  0
   25.7616  -19.0602    0.0000 C   0  0
   26.9519  -18.3714    0.0000 C   0  0
   23.3818  -14.8854    0.0000 O   0  0
   23.3861  -20.6545    0.0000 O   0  0
   28.2230  -16.2939    0.0000 C   0  0
   29.4331  -16.9911    0.0000 C   0  0
   30.6119  -16.3091    0.0000 C   0  0
   31.8088  -16.9989    0.0000 C   0  0
   28.1500  -19.0611    0.0000 C   0  0
   29.3631  -18.3588    0.0000 C   0  0
   30.5434  -19.0383    0.0000 C   0  0
   31.7366  -18.3473    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C14504

> <Synonyms>
Di-n-hexyl phthalate
 Dihexyl 1,2-benzenedicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di-n-hexyl phthalate

> <Canonical_Smiles>
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC

> <MMDid>
10256

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   17.3907  -17.0573    0.0000 C   0  0
   17.3918  -18.4524    0.0000 C   0  0
   18.5981  -16.3589    0.0000 C   0  0
   18.6004  -19.1490    0.0000 C   0  0
   19.8068  -17.0553    0.0000 C   0  0
   19.8080  -18.4504    0.0000 C   0  0
   21.0144  -16.3570    0.0000 C   0  0
   21.0167  -19.1469    0.0000 C   0  0
   22.2230  -17.0535    0.0000 O   0  0
   22.2241  -18.4485    0.0000 O   0  0
   23.4199  -16.3608    0.0000 C   0  0
   24.6393  -17.0636    0.0000 C   0  0
   23.4014  -19.1266    0.0000 C   0  0
   24.5958  -18.4354    0.0000 C   0  0
   21.0133  -14.9373    0.0000 O   0  0
   21.0176  -20.7265    0.0000 O   0  0
   25.8713  -16.3507    0.0000 C   0  0
   27.0857  -17.0503    0.0000 C   0  0
   28.2686  -16.3659    0.0000 C   0  0
   29.4696  -17.0581    0.0000 C   0  0
   25.7981  -19.1275    0.0000 C   0  0
   27.0154  -18.4228    0.0000 C   0  0
   28.1998  -19.1046    0.0000 C   0  0
   29.3972  -18.4112    0.0000 C   0  0
   30.6723  -16.3627    0.0000 C   0  0
   31.8833  -17.0608    0.0000 C   0  0
   33.0620  -16.3793    0.0000 C   0  0
   34.2585  -17.0693    0.0000 C   0  0
   30.6121  -19.1105    0.0000 C   0  0
   31.8072  -18.4183    0.0000 C   0  0
   32.9965  -19.1029    0.0000 C   0  0
   34.1850  -18.4145    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C14505

> <Synonyms>
Di-n-decyl phthalate
 Didecyl phthalate
 Didecyl 1,2-Benzenedicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di-n-decyl phthalate

> <Canonical_Smiles>
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC

> <MMDid>
10257

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   14.7000  -17.2200    0.0000 C   0  0
   14.7000  -18.6200    0.0000 C   0  0
   15.9124  -19.3200    0.0000 C   0  0
   17.1249  -18.6200    0.0000 C   0  0
   17.1249  -17.2200    0.0000 C   0  0
   15.9124  -16.5200    0.0000 C   0  0
   13.4876  -19.3200    0.0000 Cl  0  0
   18.3560  -19.3310    0.0000 N   0  0
   19.5612  -18.6353    0.0000 C   0  0
   20.7435  -19.3181    0.0000 O   0  0
   19.5616  -17.2204    0.0000 O   0  0
   21.9375  -18.6288    0.0000 C   0  0
   23.1254  -19.3148    0.0000 C   0  0
   21.9377  -17.2203    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14506

> <Synonyms>
Chlorpropham
 Chloropropham
 N-3-Chlorophenylisopropylcarbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorpropham

> <Canonical_Smiles>
CC(C)OC(=O)Nc1cccc(Cl)c1

> <MMDid>
10258

> <Molecular_Formula>
C10H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.05565671

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   12.6700  -16.3800    0.0000 C   0  0
   12.6700  -17.7800    0.0000 C   0  0
   13.8824  -18.4800    0.0000 C   0  0
   15.0949  -17.7800    0.0000 C   0  0
   15.0949  -16.3800    0.0000 C   0  0
   13.8824  -15.6800    0.0000 C   0  0
   16.3260  -18.4910    0.0000 O   0  0
   17.5312  -17.7953    0.0000 C   0  0
   18.7135  -18.4781    0.0000 O   0  0
   17.5316  -16.3804    0.0000 O   0  0
   19.9075  -17.7888    0.0000 C   0  0
   21.0954  -18.4748    0.0000 C   0  0
   22.3079  -17.7749    0.0000 C   0  0
   22.3080  -16.3749    0.0000 C   0  0
   21.1201  -15.6889    0.0000 C   0  0
   19.9076  -16.3888    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
M  END
> <Source_Id>
C14507

> <Synonyms>
Diphenyl carbonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diphenyl carbonate

> <Canonical_Smiles>
O=C(Oc1ccccc1)Oc2ccccc2

> <MMDid>
10259

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   22.1608  -17.7512    0.0000 C   0  0
   22.1608  -19.1488    0.0000 C   0  0
   23.3711  -19.8476    0.0000 C   0  0
   24.5816  -19.1488    0.0000 C   0  0
   24.5816  -17.7512    0.0000 C   0  0
   23.3711  -17.0524    0.0000 C   0  0
   23.3711  -15.6549    0.0000 C   0  0
   25.8106  -19.8586    0.0000 C   0  0
   20.9505  -19.8476    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
M  END
> <Source_Id>
C14508

> <Synonyms>
Mesitylene
 1,3,5-Trimethylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mesitylene

> <Canonical_Smiles>
Cc1cc(C)cc(C)c1

> <MMDid>
10260

> <Molecular_Formula>
C9H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.0939

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   20.3000  -17.3600    0.0000 O   0  0
   21.5124  -16.6600    0.0000 C   0  0
   22.7249  -17.3600    0.0000 C   0  0
   23.9373  -16.6600    0.0000 C   0  0
   25.1497  -17.3600    0.0000 C   0  0
   26.3622  -16.6600    0.0000 C   0  0
   27.5746  -17.3600    0.0000 C   0  0
   28.7870  -16.6600    0.0000 C   0  0
   29.9995  -17.3600    0.0000 C   0  0
   31.2119  -16.6600    0.0000 C   0  0
   32.4244  -17.3600    0.0000 C   0  0
   33.6368  -16.6600    0.0000 C   0  0
   34.8492  -17.3600    0.0000 C   0  0
   36.0617  -16.6600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C14509

> <Synonyms>
1-Tridecanol
 Tridecyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Tridecanol

> <Canonical_Smiles>
CCCCCCCCCCCCCO

> <MMDid>
10261

> <Molecular_Formula>
C13H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.214015

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   24.0162  -16.7178    0.0000 O   0  0
   26.4335  -15.3385    0.0000 C   0  0
   25.2296  -14.6308    0.0000 C   0  0
   25.2128  -17.4184    0.0000 P   0  0
   25.2084  -18.8122    0.0000 O   0  0
   26.4143  -19.5164    0.0000 C   0  0
   27.6245  -18.8198    0.0000 C   0  0
   26.4232  -16.7289    0.0000 O   0  0
   23.9948  -18.1140    0.0000 S   0  0
   22.7887  -17.4167    0.0000 C   0  0
   21.6047  -16.7235    0.0000 C   0  0
   20.3886  -17.4157    0.0000 C   0  0
   20.3800  -18.8150    0.0000 C   0  0
   21.5640  -19.5082    0.0000 C   0  0
   22.8500  -18.8160    0.0000 C   0  0
   19.1493  -19.5154    0.0000 S   0  0
   17.9705  -18.8250    0.0000 C   0  0
   19.2101  -21.0694    0.0000 O   0  0
  1  4  1  0
  8  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  4  1  0
  4  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C14510
CPD-8966

> <Synonyms>
Fensulfothion
fensulfothion

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Fensulfothion

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C

> <MMDid>
10262

> <Molecular_Formula>
C11H17O4PS2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.030589

$$$$

  SciTegic01210910582D

 37 38  0  0  0  0            999 V2000
   19.8347  -16.6907    0.0000 C   0  0
   19.8347  -18.0665    0.0000 C   0  0
   21.0041  -18.7544    0.0000 C   0  0
   22.1736  -18.0665    0.0000 C   0  0
   22.1736  -16.6907    0.0000 C   0  0
   21.0041  -16.0028    0.0000 C   0  0
   18.5964  -18.6857    0.0000 O   0  0
   23.4118  -16.0028    0.0000 C   0  0
   24.5812  -16.6907    0.0000 C   0  0
   22.1736  -15.3149    0.0000 C   0  0
   24.5812  -15.3149    0.0000 C   0  0
   24.5812  -18.0665    0.0000 C   0  0
   25.7507  -18.7544    0.0000 C   0  0
   26.9889  -18.0665    0.0000 C   0  0
   26.9889  -16.6907    0.0000 C   0  0
   25.7507  -16.0028    0.0000 C   0  0
   28.1583  -18.7544    0.0000 O   0  0
   17.4270  -17.9977    0.0000 C   0  0
   29.3278  -18.0665    0.0000 C   0  0
   16.2145  -18.6847    0.0000 C   0  0
   30.5447  -18.7560    0.0000 C   0  0
   15.0292  -17.9872    0.0000 C   0  0
   13.8257  -18.6690    0.0000 O   0  0
   31.7312  -18.0579    0.0000 C   0  0
   32.9341  -18.7394    0.0000 O   0  0
   16.2029  -20.0895    0.0000 O   0  0
   30.5563  -20.1595    0.0000 O   0  0
   12.6536  -17.9796    0.0000 C   0  0
   11.4436  -18.6653    0.0000 C   0  0
   12.6650  -16.5900    0.0000 O   0  0
   10.2234  -17.9471    0.0000 C   0  0
   11.4325  -20.0898    0.0000 C   0  0
   34.1065  -18.0498    0.0000 C   0  0
   35.3163  -18.7354    0.0000 C   0  0
   34.0951  -16.6600    0.0000 O   0  0
   36.5367  -18.0172    0.0000 C   0  0
   35.3274  -20.1598    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  7 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 20 26  1  0
 21 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  2  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
M  END
> <Source_Id>
C14511

> <Synonyms>
Bisphenol A glycidylmethacrylate
 Bis-GMA
 2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propane
 Bisphenol A diglycidyl methacrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A glycidylmethacrylate

> <Canonical_Smiles>
CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2

> <MMDid>
10263

> <Molecular_Formula>
C29H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.24102

$$$$

  SciTegic01210910582D

  9 10  0  0  0  0            999 V2000
   26.5753  -22.3645    0.0000 C   0  0
   26.5753  -23.6690    0.0000 C   0  0
   27.7050  -24.3212    0.0000 O   0  0
   28.8348  -23.6690    0.0000 C   0  0
   28.8348  -22.3645    0.0000 C   0  0
   25.4456  -21.7123    0.0000 C   0  0
   24.3159  -22.3645    0.0000 C   0  0
   24.3159  -23.6690    0.0000 C   0  0
   25.4456  -24.3212    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2  9  1  0
M  END
> <Source_Id>
C14512
DB04179

> <Synonyms>
Benzofuran
Benzofuran

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Benzofuran

> <Canonical_Smiles>
o1ccc2ccccc12

> <MMDid>
10264

> <Molecular_Formula>
C8H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.041865

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   21.3354  -15.5876    0.0000 C   0  0
   21.3354  -16.9853    0.0000 C   0  0
   22.5458  -17.6842    0.0000 C   0  0
   23.7563  -16.9853    0.0000 C   0  0
   23.7563  -15.5876    0.0000 C   0  0
   22.5458  -14.8888    0.0000 C   0  0
   20.1250  -14.8888    0.0000 Cl  0  0
   20.1250  -17.6842    0.0000 Cl  0  0
   24.9854  -14.8778    0.0000 Cl  0  0
   24.9854  -17.6952    0.0000 C   0  0
   26.1887  -17.0006    0.0000 O   0  0
   24.9851  -19.0818    0.0000 C   0  0
   27.3991  -16.3017    0.0000 P   0  0
   28.6095  -15.6029    0.0000 O   0  0
   26.6977  -15.0871    0.0000 O   0  0
   28.0953  -17.5077    0.0000 O   0  0
   29.5116  -17.5080    0.0000 C   0  0
   28.6095  -14.1899    0.0000 C   0  0
   26.1837  -19.7741    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
M  END
> <Source_Id>
C14513
D05929

> <Synonyms>
Tetrachlorvinphos
 2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate
Stirofos (USAN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Tetrachlorvinphos

> <Canonical_Smiles>
COP(=O)(OC)O\C(=C/Cl)\c1cc(Cl)c(Cl)cc1Cl

> <MMDid>
10265

> <Molecular_Formula>
C10H9Cl4O4P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.89925784

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   12.8800  -16.8700    0.0000 C   0  0
   12.8800  -18.2700    0.0000 C   0  0
   14.0924  -18.9700    0.0000 C   0  0
   15.3049  -18.2700    0.0000 C   0  0
   15.3049  -16.8700    0.0000 C   0  0
   14.0924  -16.1700    0.0000 C   0  0
   16.5173  -18.9700    0.0000 N   0  0
   17.7297  -18.2700    0.0000 C   0  0
   17.7297  -16.8700    0.0000 C   0  0
   16.5173  -16.1700    0.0000 N   0  0
   19.0612  -18.7026    0.0000 S   0  0
   19.8841  -17.5700    0.0000 C   0  0
   19.0612  -16.4374    0.0000 S   0  0
   21.2800  -17.5700    0.0000 O   0  0
   11.6676  -16.1700    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 12 14  2  0
  1 15  1  0
M  END
> <Source_Id>
C14514

> <Synonyms>
Chinomethionat
 Quinomethionate
 6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chinomethionat

> <Canonical_Smiles>
Cc1ccc2nc3SC(=O)Sc3nc2c1

> <MMDid>
10266

> <Molecular_Formula>
C10H6N2OS2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.992155

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   14.9719  -16.8809    0.0000 C   0  0
   14.2862  -15.8494    0.0000 C   0  0
   16.2652  -17.5666    0.0000 C   0  0
   13.4695  -17.1426    0.0000 C   0  0
   15.3632  -15.9347    0.0000 C   0  0
   14.2862  -18.0375    0.0000 C   0  0
   14.7171  -14.9416    0.0000 C   0  0
   13.5547  -15.3726    0.0000 C   0  0
   15.5794  -18.9849    0.0000 C   0  0
   12.7380  -18.4686    0.0000 C   0  0
   17.3908  -17.2045    0.0000 O   0  0
   15.9161  -20.3361    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6  9  1  0
  6 10  1  0
  3 11  2  0
  9 12  2  0
M  END
> <Source_Id>
C14515

> <Synonyms>
Camphorquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Camphorquinone

> <Canonical_Smiles>
CC1(C)C2CCC1(C)C(=O)C2=O

> <MMDid>
10267

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.7600  -15.5400    0.0000 C   0  0
   18.7600  -14.1400    0.0000 C   0  0
   19.9500  -13.4400    0.0000 O   0  0
   21.2100  -14.1400    0.0000 C   0  0
   21.2100  -15.5400    0.0000 C   0  0
   19.9500  -16.2400    0.0000 C   0  0
   19.9500  -17.6400    0.0000 O   0  0
   17.5700  -16.2400    0.0000 O   0  0
   22.4000  -13.4400    0.0000 C   0  0
   23.5900  -14.1400    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  2  0
  1  8  1  0
  4  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C14516
KOJIC-ACID
DB01759

> <Synonyms>
Kojic acid
 5-Hydroxy-2-(hydroxymethyl)-4-pyrone
kojic acid
5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Kojic acid

> <Canonical_Smiles>
OCC1=CC(=O)C(=CO1)O

> <MMDid>
10268

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   20.4074  -18.8775    0.0000 C   0  0
   20.4074  -20.2867    0.0000 C   0  0
   21.6277  -20.9913    0.0000 C   0  0
   22.8482  -20.2867    0.0000 C   0  0
   22.8482  -18.8775    0.0000 C   0  0
   21.6277  -18.1729    0.0000 C   0  0
   21.6277  -16.7639    0.0000 N   0  0
   19.1870  -18.1729    0.0000 C   0  0
   17.9837  -18.8678    0.0000 C   0  0
   24.0874  -18.1618    0.0000 C   0  0
   25.3005  -18.8621    0.0000 C   0  0
   20.3905  -16.0494    0.0000 C   0  0
   22.8312  -16.0690    0.0000 C   0  0
   24.0262  -16.7589    0.0000 C   0  0
   25.2254  -16.0664    0.0000 O   0  0
   26.4225  -16.7576    0.0000 C   0  0
   27.6206  -16.0658    0.0000 C   0  0
   28.8183  -16.7573    0.0000 C   0  0
   19.1786  -16.7490    0.0000 C   0  0
   20.3907  -14.6500    0.0000 O   0  0
   17.9879  -16.0614    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
  7 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 12 20  2  0
 19 21  1  0
M  END
> <Source_Id>
C14517

> <Synonyms>
Pretilachlor

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pretilachlor

> <Canonical_Smiles>
CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC

> <MMDid>
10269

> <Molecular_Formula>
C17H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.16520671

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   15.4700  -16.6600    0.0000 C   0  0
   15.4700  -18.0600    0.0000 C   0  0
   16.6824  -18.7600    0.0000 C   0  0
   17.8949  -18.0600    0.0000 C   0  0
   17.8949  -16.6600    0.0000 C   0  0
   16.6824  -15.9600    0.0000 C   0  0
   16.6824  -14.5602    0.0000 C   0  0
   19.1260  -15.9490    0.0000 C   0  0
   19.1260  -18.7710    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C14518

> <Synonyms>
1,2,3-Trimethylbenzene
 Hemimellitene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3-Trimethylbenzene

> <Canonical_Smiles>
Cc1cccc(C)c1C

> <MMDid>
10270

> <Molecular_Formula>
C9H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.0939

$$$$

  SciTegic01210910582D

 17 20  0  0  0  0            999 V2000
   20.3700  -19.1800    0.0000 C   0  0
   20.3700  -20.5801    0.0000 C   0  0
   21.5825  -21.2801    0.0000 C   0  0
   22.7950  -20.5801    0.0000 C   0  0
   22.7950  -19.1800    0.0000 C   0  0
   21.5825  -18.4800    0.0000 C   0  0
   24.0074  -18.4800    0.0000 C   0  0
   24.0074  -17.0800    0.0000 C   0  0
   22.7950  -16.3800    0.0000 C   0  0
   21.5825  -17.0800    0.0000 C   0  0
   24.0074  -21.2801    0.0000 C   0  0
   25.2198  -20.5801    0.0000 C   0  0
   25.2198  -19.1800    0.0000 C   0  0
   26.4323  -18.4800    0.0000 C   0  0
   26.4323  -17.0800    0.0000 C   0  0
   25.2198  -16.3800    0.0000 C   0  0
   25.2197  -14.9801    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14519

> <Synonyms>
1-Hydroxypyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxypyrene

> <Canonical_Smiles>
Oc1ccc2ccc3cccc4ccc1c2c34

> <MMDid>
10271

> <Molecular_Formula>
C16H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.073165

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   24.0162  -16.7178    0.0000 O   0  0
   26.4335  -15.3385    0.0000 C   0  0
   25.2128  -17.4184    0.0000 P   0  0
   25.2084  -18.8122    0.0000 O   0  0
   26.4143  -19.5164    0.0000 C   0  0
   26.4232  -16.7289    0.0000 O   0  0
   23.9948  -18.1140    0.0000 S   0  0
   22.7887  -17.4167    0.0000 C   0  0
   21.6047  -16.7235    0.0000 C   0  0
   20.3886  -17.4157    0.0000 C   0  0
   20.3800  -18.8150    0.0000 C   0  0
   21.5640  -19.5082    0.0000 C   0  0
   22.8500  -18.8160    0.0000 N   0  0
   21.5386  -20.9229    0.0000 Cl  0  0
   19.1500  -19.5151    0.0000 Cl  0  0
   21.6133  -15.3259    0.0000 Cl  0  0
  1  3  1  0
  6  2  1  0
  3  4  1  0
  4  5  1  0
  6  3  1  0
  3  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 12 14  1  0
 11 15  1  0
  9 16  1  0
M  END
> <Source_Id>
C14520

> <Synonyms>
Chlorpyrifos-methyl
 Chloropyriphos-methyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorpyrifos-methyl

> <Canonical_Smiles>
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl

> <MMDid>
10272

> <Molecular_Formula>
C7H7Cl3NO3PS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.89498513

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   12.3200  -15.4700    0.0000 C   0  0
   12.3200  -16.8700    0.0000 C   0  0
   13.5324  -17.5700    0.0000 C   0  0
   14.7449  -16.8700    0.0000 C   0  0
   14.7449  -15.4700    0.0000 C   0  0
   13.5324  -14.7700    0.0000 C   0  0
   13.5324  -13.3702    0.0000 O   0  0
   15.9760  -14.7590    0.0000 Br  0  0
   13.5324  -18.9698    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
M  END
> <Source_Id>
C14521

> <Synonyms>
2,4-Dibromophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dibromophenol

> <Canonical_Smiles>
Oc1ccc(Br)cc1Br

> <MMDid>
10273

> <Molecular_Formula>
C6H4Br2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.8628902

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.3800  -18.6900    0.0000 C   0  0
   16.3800  -20.0900    0.0000 C   0  0
   17.5924  -20.7900    0.0000 C   0  0
   18.8049  -20.0900    0.0000 C   0  0
   18.8049  -18.6900    0.0000 C   0  0
   17.5924  -17.9900    0.0000 C   0  0
   17.5924  -16.5902    0.0000 C   0  0
   20.0360  -20.8010    0.0000 C   0  0
   21.2412  -20.1053    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14522

> <Synonyms>
3-Ethyltoluene
 1-Methyl-3-ethylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethyltoluene

> <Canonical_Smiles>
CCc1cccc(C)c1

> <MMDid>
10274

> <Molecular_Formula>
C9H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.0939

$$$$

  SciTegic01210910582D

 16 15  0  0  0  0            999 V2000
    4.2700  -16.5200    0.0000 C   0  0
    5.4824  -17.2200    0.0000 C   0  0
    6.6949  -16.5200    0.0000 O   0  0
    7.9073  -17.2200    0.0000 C   0  0
    9.1197  -16.5200    0.0000 C   0  0
   10.3322  -17.2200    0.0000 C   0  0
   11.5446  -16.5200    0.0000 C   0  0
   12.7570  -17.2200    0.0000 C   0  0
   13.9695  -16.5200    0.0000 C   0  0
   15.1819  -17.2200    0.0000 O   0  0
   16.3944  -16.5200    0.0000 C   0  0
   17.6068  -17.2200    0.0000 C   0  0
    5.4824  -18.6198    0.0000 C   0  0
    7.9073  -18.6200    0.0000 O   0  0
   13.9695  -15.1203    0.0000 O   0  0
   16.3944  -15.1201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
  4 14  2  0
  9 15  2  0
 11 16  1  0
M  END
> <Source_Id>
C14523

> <Synonyms>
Diisopropyl adipate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisopropyl adipate

> <Canonical_Smiles>
CC(C)OC(=O)CCCCC(=O)OC(C)C

> <MMDid>
10275

> <Molecular_Formula>
C12H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.15181

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   17.3963  -13.2456    0.0000 O   0  0
   18.5843  -13.9315    0.0000 C   0  0
   18.5844  -15.3369    0.0000 C   0  0
   19.7976  -16.0372    0.0000 C   0  0
   21.0106  -15.3367    0.0000 C   0  0
   21.0104  -13.9313    0.0000 C   0  0
   19.7973  -13.2310    0.0000 C   0  0
   22.2237  -16.0369    0.0000 C   0  0
   23.4193  -15.3463    0.0000 C   0  0
   24.6076  -16.0323    0.0000 C   0  0
   23.4193  -13.9367    0.0000 C   0  0
   16.1668  -13.9559    0.0000 C   0  0
   14.9536  -13.2559    0.0000 F   0  0
   16.1673  -15.3371    0.0000 F   0  0
   22.2240  -17.4380    0.0000 C   0  0
   23.4199  -18.1283    0.0000 O   0  0
   20.9938  -18.1488    0.0000 O   0  0
   23.4203  -19.5390    0.0000 C   0  0
   24.6119  -20.2269    0.0000 C   0  0
   22.1858  -20.2523    0.0000 C   0  0
   24.6123  -21.6401    0.0000 C   0  0
   25.8256  -22.3401    0.0000 C   0  0
   27.0384  -21.6394    0.0000 C   0  0
   27.0380  -20.2262    0.0000 C   0  0
   25.8248  -19.5262    0.0000 C   0  0
   28.2417  -19.5309    0.0000 O   0  0
   29.4452  -20.2256    0.0000 C   0  0
   29.4457  -21.6401    0.0000 C   0  0
   30.6590  -22.3400    0.0000 C   0  0
   31.8717  -21.6392    0.0000 C   0  0
   31.8712  -20.2247    0.0000 C   0  0
   30.6580  -19.5248    0.0000 C   0  0
   21.0000  -20.9300    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 20 33  3  0
M  END
> <Source_Id>
C14524

> <Synonyms>
Flucythrinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flucythrinate

> <Canonical_Smiles>
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3

> <MMDid>
10276

> <Molecular_Formula>
C26H23F2NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.1595154

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   15.2600  -11.6900    0.0000 C   0  0
   15.2600  -13.0900    0.0000 C   0  0
   16.4724  -13.7900    0.0000 C   0  0
   17.6849  -13.0900    0.0000 C   0  0
   17.6849  -11.6900    0.0000 C   0  0
   16.4724  -10.9900    0.0000 C   0  0
   19.0164  -13.5226    0.0000 N   0  0
   19.8393  -12.3900    0.0000 C   0  0
   19.0164  -11.2574    0.0000 S   0  0
   21.2100  -12.3900    0.0000 O   0  0
   21.9100  -11.1776    0.0000 C   0  0
   23.3098  -11.1776    0.0000 C   0  0
   24.0197  -12.4068    0.0000 O   0  0
   24.0002   -9.9820    0.0000 N   0  0
   25.4097   -9.9818    0.0000 C   0  0
   23.3147   -8.7949    0.0000 C   0  0
   24.0026   -7.6033    0.0000 C   0  0
   23.3026   -6.3909    0.0000 C   0  0
   21.9026   -6.3909    0.0000 C   0  0
   21.2147   -7.5824    0.0000 C   0  0
   21.9147   -8.7949    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
M  END
> <Source_Id>
C14525

> <Synonyms>
Mefenacet
 2-(1,3-Benzothiazol-2-yloxy)-N-methylacetanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mefenacet

> <Canonical_Smiles>
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3

> <MMDid>
10277

> <Molecular_Formula>
C16H14N2O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.077599

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   20.1600  -12.7400    0.0000 C   0  0
   20.1600  -14.1400    0.0000 C   0  0
   21.3724  -14.8400    0.0000 C   0  0
   22.5849  -14.1400    0.0000 C   0  0
   22.5849  -12.7400    0.0000 C   0  0
   21.3724  -12.0400    0.0000 C   0  0
   23.8160  -12.0290    0.0000 C   0  0
   25.0212  -12.7247    0.0000 S   0  0
   26.2035  -12.0419    0.0000 C   0  0
   27.3975  -12.7312    0.0000 N   0  0
   26.2035  -10.6402    0.0000 O   0  0
   28.5854  -12.0452    0.0000 C   0  0
   27.3977  -14.1397    0.0000 C   0  0
   26.1646  -14.8520    0.0000 C   0  0
   29.7765  -12.7329    0.0000 C   0  0
   28.5855  -10.6402    0.0000 C   0  0
   30.9659  -12.0461    0.0000 C   0  0
   29.7767  -14.1397    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 12 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C14526

> <Synonyms>
Esprocarb

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Esprocarb

> <Canonical_Smiles>
CCN(C(C)C(C)C)C(=O)SCc1ccccc1

> <MMDid>
10278

> <Molecular_Formula>
C15H23NOS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.150035

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   18.6200  -15.5400    0.0000 C   0  0
   19.8324  -16.2400    0.0000 C   0  0
   21.0279  -15.5496    0.0000 C   0  0
   19.8325  -17.6398    0.0000 C   0  0
   22.2153  -16.2351    0.0000 O   0  0
   21.0280  -14.1403    0.0000 O   0  0
   23.4065  -15.5471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  5  7  1  0
M  END
> <Source_Id>
C14527

> <Synonyms>
Methyl methacrylate
 MMA
 Methyl 2-methylpropenoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl methacrylate

> <Canonical_Smiles>
COC(=O)C(=C)C

> <MMDid>
10279

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   19.8347  -16.6907    0.0000 C   0  0
   19.8347  -18.0665    0.0000 C   0  0
   21.0041  -18.7544    0.0000 C   0  0
   22.1736  -18.0665    0.0000 C   0  0
   22.1736  -16.6907    0.0000 C   0  0
   21.0041  -16.0028    0.0000 C   0  0
   18.5964  -18.6857    0.0000 O   0  0
   23.4118  -16.0028    0.0000 C   0  0
   24.5812  -16.6907    0.0000 C   0  0
   22.1736  -15.3149    0.0000 C   0  0
   24.5812  -15.3149    0.0000 C   0  0
   24.5812  -18.0665    0.0000 C   0  0
   25.7507  -18.7544    0.0000 C   0  0
   26.9889  -18.0665    0.0000 C   0  0
   26.9889  -16.6907    0.0000 C   0  0
   25.7507  -16.0028    0.0000 C   0  0
   28.1583  -18.7544    0.0000 O   0  0
   18.5874  -15.9778    0.0000 Cl  0  0
   21.0041  -20.1600    0.0000 Cl  0  0
   25.7333  -20.1597    0.0000 Cl  0  0
   28.2322  -15.9596    0.0000 Cl  0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
  1 18  1  0
  3 19  1  0
 13 20  1  0
 15 21  1  0
M  END
> <Source_Id>
C14528

> <Synonyms>
Tetrachlorobisphenol A
 3,3',5,5'-Tetrachlorobisphenol A
 Tetrachlorodian
 2,2-Bis(4-hydroxy-3,5-dichlorophenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetrachlorobisphenol A

> <Canonical_Smiles>
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2

> <MMDid>
10280

> <Molecular_Formula>
C15H12Cl4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.95914084

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   15.8200  -17.6400    0.0000 C   0  0
   15.8200  -19.0400    0.0000 C   0  0
   17.0324  -19.7400    0.0000 C   0  0
   18.2449  -19.0400    0.0000 C   0  0
   18.2449  -17.6400    0.0000 C   0  0
   17.0324  -16.9400    0.0000 C   0  0
   19.4760  -16.9290    0.0000 C   0  0
   19.4760  -19.7510    0.0000 C   0  0
   20.6812  -17.6247    0.0000 O   0  0
   19.4757  -15.5401    0.0000 O   0  0
   20.6812  -19.0553    0.0000 O   0  0
   19.4757  -21.1399    0.0000 O   0  0
   21.8635  -16.9419    0.0000 C   0  0
   21.8635  -19.7381    0.0000 C   0  0
   23.0575  -17.6312    0.0000 C   0  0
   24.2699  -16.9312    0.0000 C   0  0
   24.2699  -15.5312    0.0000 C   0  0
   23.0760  -14.8419    0.0000 C   0  0
   21.8635  -15.5419    0.0000 C   0  0
   21.8634  -21.1398    0.0000 C   0  0
   23.0758  -21.8399    0.0000 C   0  0
   24.2883  -21.1400    0.0000 C   0  0
   24.2884  -19.7383    0.0000 C   0  0
   23.0760  -19.0382    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14 24  1  0
M  END
> <Source_Id>
C14529

> <Synonyms>
Dicyclohexyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dicyclohexyl phthalate

> <Canonical_Smiles>
O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3

> <MMDid>
10281

> <Molecular_Formula>
C20H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.18311

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
    8.4023  -11.1788    0.0000 C   0  0
    9.6240  -11.8841    0.0000 C   0  0
   10.8286  -11.1885    0.0000 C   0  0
    9.6241  -13.2946    0.0000 C   0  0
   12.0251  -11.8792    0.0000 O   0  0
   10.8287   -9.7684    0.0000 O   0  0
   13.2254  -11.1859    0.0000 C   0  0
   14.4475  -11.8912    0.0000 C   0  0
   15.6353  -11.2049    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14530

> <Synonyms>
2-Hydroxyethyl methacrylate
 HEMA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxyethyl methacrylate

> <Canonical_Smiles>
CC(=C)C(=O)OCCO

> <MMDid>
10282

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   29.6683  -15.5228    0.0000 N   0  0
   29.2545  -16.7879    0.0000 C   0  0
   28.5840  -14.7301    0.0000 C   0  0
   27.9253  -16.7879    0.0000 C   0  0
   27.5055  -15.5228    0.0000 N   0  0
   28.5840  -13.4009    0.0000 N   0  3
   29.7913  -12.7037    0.0000 O   0  0
   27.3400  -12.6833    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  3  6  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C14531

> <Synonyms>
Azomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Azomycin

> <Canonical_Smiles>
[O-][N+](=O)c1ncc[nH]1

> <MMDid>
10283

> <Molecular_Formula>
C3H3N3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.022527

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   12.6700  -15.1200    0.0000 C   0  0
   13.8600  -15.8200    0.0000 C   0  0
   11.4800  -15.8200    0.0000 C   0  0
   12.6700  -13.7200    0.0000 O   0  0
   13.8600  -17.2200    0.0000 C   0  0
   15.1200  -15.1200    0.0000 Cl  0  0
   11.4800  -17.2200    0.0000 C   0  0
   13.8600  -13.0200    0.0000 C   0  0
   12.6700  -17.9200    0.0000 C   0  0
   10.2200  -17.9200    0.0000 Cl  0  0
   13.8600  -11.6200    0.0000 C   0  0
   12.6700  -19.3200    0.0000 Cl  0  0
   15.1200  -10.9200    0.0000 O   0  0
   12.6700  -10.9200    0.0000 O   0  0
   15.0753  -13.7151    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
  7  9  1  0
  8 15  1  0
M  END
> <Source_Id>
C14532

> <Synonyms>
Fenoprop
 2-(2,4,5-Trichlorophenoxy)propionic acid
 2,4,5-TP
 Silvex

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenoprop

> <Canonical_Smiles>
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O

> <MMDid>
10284

> <Molecular_Formula>
C9H7Cl3O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.94607813

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   16.0300  -15.7500    0.0000 C   0  0
   16.0300  -17.1500    0.0000 C   0  0
   17.2424  -17.8500    0.0000 C   0  0
   18.4549  -17.1500    0.0000 C   0  0
   18.4549  -15.7500    0.0000 C   0  0
   17.2424  -15.0500    0.0000 C   0  0
   17.2424  -13.6502    0.0000 C   0  0
   19.6860  -15.0390    0.0000 C   0  0
   17.2424  -19.2498    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
M  END
> <Source_Id>
C14533
PSEUDOCUMENE

> <Synonyms>
1,2,4-Trimethylbenzene
 Pseudocumene
pseudocumene

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2,4-Trimethylbenzene

> <Canonical_Smiles>
Cc1ccc(C)c(C)c1

> <MMDid>
10285

> <Molecular_Formula>
C9H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.0939

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   21.4200  -15.2581    0.0000 C   0  0
   21.4200  -16.6621    0.0000 C   0  0
   20.2033  -14.5620    0.0000 C   0  0
   22.6250  -14.5620    0.0000 C   0  0
   20.2091  -17.3583    0.0000 C   0  0
   22.6367  -17.2883    0.0000 C   0  0
   20.2033  -13.1580    0.0000 C   0  0
   22.6250  -13.1580    0.0000 C   0  0
   21.4200  -12.4619    0.0000 C   0  0
   21.4200  -11.0579    0.0000 C   0  0
   22.6367  -10.3617    0.0000 O   0  0
   20.2091  -10.3617    0.0000 O   0  0
   21.4214  -18.0600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  9  2  0
  2 13  1  0
M  END
> <Source_Id>
C14535

> <Synonyms>
4-t-Butylbenzoic acid
 p-tert-Butylbenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-t-Butylbenzoic acid

> <Canonical_Smiles>
CC(C)(C)c1ccc(cc1)C(=O)O

> <MMDid>
10286

> <Molecular_Formula>
C11H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.09938

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   15.7500  -16.7300    0.0000 C   0  0
   15.7500  -18.1300    0.0000 C   0  0
   16.9624  -18.8300    0.0000 C   0  0
   18.1749  -18.1300    0.0000 C   0  0
   18.1749  -16.7300    0.0000 C   0  0
   16.9624  -16.0300    0.0000 C   0  0
   19.3873  -18.8300    0.0000 C   0  0
   20.5997  -18.1300    0.0000 C   0  0
   20.5997  -16.7300    0.0000 C   0  0
   19.3873  -16.0300    0.0000 O   0  0
   21.7973  -18.8215    0.0000 C   0  0
   21.7973  -20.2297    0.0000 C   0  0
   23.0098  -20.9297    0.0000 C   0  0
   24.2222  -20.2297    0.0000 C   0  0
   24.2222  -18.8215    0.0000 C   0  0
   23.0097  -18.1215    0.0000 C   0  0
   25.4331  -20.9288    0.0000 O   0  0
   19.3873  -20.2300    0.0000 O   0  0
   14.5376  -16.0300    0.0000 O   0  0
   14.5376  -18.8300    0.0000 O   0  0
   13.3421  -18.1396    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  7 18  2  0
  1 19  1  0
  2 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14536
HMDB05781

> <Synonyms>
Glycitein
 7,4'-Dihydroxy-6-methoxyisoflavone
Glycitein

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Glycitein

> <Canonical_Smiles>
COc1cc2C(=O)C(=COc2cc1O)c3ccc(O)cc3

> <MMDid>
10287

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   28.8034  -20.9065    0.0000 C   0  0
   30.0134  -20.2078    0.0000 C   0  0
   28.7962  -19.5022    0.0000 C   0  0
   31.2166  -20.8993    0.0000 C   0  0
   31.2194  -22.2964    0.0000 O   0  0
   27.5850  -20.1986    0.0000 O   0  0
   28.7988  -18.1050    0.0000 O   0  0
   27.5901  -17.4041    0.0000 C   0  0
   26.3731  -20.8939    0.0000 C   0  0
   25.1652  -20.1920    0.0000 C   0  0
   26.3692  -22.2910    0.0000 O   0  0
   32.4308  -22.9927    0.0000 C   0  0
   32.4337  -24.3899    0.0000 C   0  0
   27.5928  -16.0070    0.0000 C   0  0
   33.6396  -22.2917    0.0000 O   0  0
   26.3788  -18.1006    0.0000 O   0  0
   31.2307  -19.5304    0.0000 C   0  0
   32.4234  -20.2431    0.0000 C   0  0
   26.3717  -15.2989    0.0000 C   0  0
   23.9358  -20.8975    0.0000 C   0  0
   33.6633  -25.0970    0.0000 C   0  0
 12 15  2  0
  9 10  1  0
  8 16  2  0
  9 11  2  0
  1  2  1  0
  4  5  1  0
  2  3  1  0
  1  6  1  0
  3  7  1  0
  5 12  1  0
  2 17  1  0
  2  4  1  0
 17 18  1  0
 12 13  1  0
  7  8  1  0
  8 14  1  0
  6  9  1  0
 14 19  2  0
 10 20  2  0
 13 21  2  0
M  END
> <Source_Id>
C14537

> <Synonyms>
Trimethylolpropane triacrylate
 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol triacrylate
 TMPTA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trimethylolpropane triacrylate

> <Canonical_Smiles>
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <MMDid>
10288

> <Molecular_Formula>
C15H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.12599

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   23.4134  -18.4565    0.0000 C   0  0
   24.6234  -17.7578    0.0000 C   0  0
   23.4062  -17.0522    0.0000 C   0  0
   25.8266  -18.4493    0.0000 C   0  0
   25.8294  -19.8464    0.0000 O   0  0
   22.1950  -17.7486    0.0000 O   0  0
   23.4088  -15.6550    0.0000 O   0  0
   22.2001  -14.9541    0.0000 C   0  0
   20.9831  -18.4439    0.0000 C   0  0
   19.7752  -17.7420    0.0000 C   0  0
   20.9792  -19.8410    0.0000 O   0  0
   27.0408  -20.5427    0.0000 C   0  0
   27.0437  -21.9399    0.0000 C   0  0
   22.2028  -13.5570    0.0000 C   0  0
   28.2496  -19.8417    0.0000 O   0  0
   20.9888  -15.6506    0.0000 O   0  0
   25.8407  -17.0804    0.0000 C   0  0
   27.0334  -17.7931    0.0000 C   0  0
   20.9817  -12.8489    0.0000 C   0  0
   18.5458  -18.4475    0.0000 C   0  0
   28.2733  -22.6470    0.0000 C   0  0
   23.3970  -12.8707    0.0000 C   0  0
   19.7782  -16.3104    0.0000 C   0  0
   25.8284  -22.6449    0.0000 C   0  0
 12 15  2  0
  9 10  1  0
  8 16  2  0
  9 11  2  0
  1  2  1  0
  4  5  1  0
  2  3  1  0
  1  6  1  0
  3  7  1  0
  5 12  1  0
  2 17  1  0
  2  4  1  0
 17 18  1  0
 12 13  1  0
  7  8  1  0
  8 14  1  0
  6  9  1  0
 14 19  2  0
 10 20  2  0
 13 21  2  0
 14 22  1  0
 10 23  1  0
 13 24  1  0
M  END
> <Source_Id>
C14538

> <Synonyms>
Trimethylolpropane trimethacrylate
 2-Ethyl-2(hydroxymethyl)-1,3-propanediol trimethacrylate
 TMPT

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trimethylolpropane trimethacrylate

> <Canonical_Smiles>
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C

> <MMDid>
10289

> <Molecular_Formula>
C18H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.17294

$$$$

  SciTegic01210910582D

 67 73  0  0  0  0            999 V2000
    5.2449  -17.0458    0.0000 C   0  0
    5.2413  -17.8583    0.0000 C   0  0
    4.5454  -18.2667    0.0000 C   0  0
    4.5462  -19.0807    0.0000 C   0  0
    3.8324  -17.8674    0.0000 C   0  0
    3.1390  -16.6529    0.0000 C   0  0  1  0  0  0
    3.8344  -17.0609    0.0000 C   0  0
    4.5407  -16.6644    0.0000 C   0  0
    3.1456  -15.8441    0.0000 C   0  0  2  0  0  0
    3.8477  -15.4434    0.0000 C   0  0  1  0  0  0
    4.5615  -14.2417    0.0000 C   0  0  1  0  0  0
    3.8559  -14.6361    0.0000 C   0  0  1  0  0  0
    5.2549  -14.6503    0.0000 C   0  0  1  0  0  0
    5.2458  -15.4539    0.0000 O   0  0
    5.9578  -14.2543    0.0000 C   0  0  2  0  0  0
    6.6474  -14.6660    0.0000 C   0  0
    8.0247  -15.4837    0.0000 C   0  0
    8.0346  -14.6833    0.0000 C   0  0
    7.3439  -14.2723    0.0000 C   0  0
    7.3282  -15.8773    0.0000 C   0  0
    5.9341  -16.6486    0.0000 C   0  0
    6.6147  -17.0570    0.0000 C   0  0
    7.3138  -16.6735    0.0000 N   0  0
    5.1216  -19.6553    0.0000 O   0  0
    2.4306  -17.0542    0.0000 C   0  0  2  0  0  0
    2.4286  -17.8637    0.0000 C   0  0
    1.7285  -18.2645    0.0000 C   0  0
    1.7229  -19.0716    0.0000 O   0  0
    3.1217  -19.0813    0.0000 C   0  0  1  0  0  0
    3.1273  -18.2742    0.0000 O   0  0
    3.1167  -19.8917    0.0000 C   0  0
    8.7215  -15.8966    0.0000 C   0  0
    1.7300  -16.6477    0.0000 O   0  0
    1.0225  -17.0494    0.0000 C   0  0
    2.4292  -16.2417    0.0000 C   0  0
    4.5698  -13.4251    0.0000 C   0  0
    5.9627  -13.4419    0.0000 C   0  0
    2.4428  -15.4300    0.0000 O   0  0
    3.1589  -14.2192    0.0000 O   0  0
    1.7375  -15.0250    0.0000 C   0  0
    1.0318  -15.4300    0.0000 C   0  0
    1.7366  -14.2125    0.0000 O   0  0
    5.9401  -15.8361    0.0000 O   0  0
    4.5333  -15.8500    0.0000 O   0  0
    3.1417  -15.0375    0.0000 C   0  0
    6.6283  -15.4583    0.0000 O   0  0
    6.6489  -17.8557    0.0000 C   0  0
    5.9464  -18.2642    0.0000 C   0  0
    5.9463  -19.0772    0.0000 N   0  0
    7.3513  -18.2645    0.0000 O   0  0
    7.3511  -19.0775    0.0000 C   0  0
    6.6496  -19.4777    0.0000 C   0  0
    6.6464  -20.2920    0.0000 C   0  0
    7.3447  -20.6978    0.0000 C   0  0
    8.0504  -20.2975    0.0000 C   0  0
    8.0536  -19.4833    0.0000 C   0  0
    8.7499  -20.7041    0.0000 N   0  0
    8.7467  -21.5166    0.0000 C   0  0
    9.4512  -21.9277    0.0000 C   0  0
   10.1548  -21.5222    0.0000 N   0  0
   10.1580  -20.7097    0.0000 C   0  0
    9.4577  -20.2986    0.0000 C   0  0
   10.8593  -21.9333    0.0000 C   0  0
   11.5629  -21.5277    0.0000 C   0  0
   12.2674  -21.9388    0.0000 C   0  0
    5.9429  -20.6934    0.0000 O   0  0
    3.8292  -16.2333    0.0000 C   0  0
  3  2  1  0
 17 32  1  0
 30  5  1  0
 25 33  1  6
 13 14  1  6
 33 34  1  0
 16 15  1  0
  6 35  1  6
 12 39  1  6
 15 13  1  0
 11 36  1  6
  5  7  1  0
 15 37  1  1
  6 25  1  0
  9 38  1  1
  1  2  2  0
  2 48  1  0
 38 40  1  0
 20 17  1  0
 40 41  1  0
 17 18  2  0
 40 42  2  0
 18 19  1  0
 21 43  2  0
 19 16  2  0
  8 44  1  0
 47 22  2  0
 10 45  1  1
 21  1  1  0
 20 46  2  0
  7  8  2  0
 10  9  1  0
 21 22  1  0
 22 23  1  0
 47 48  1  0
 48 49  2  0
 49 52  1  0
 51 50  1  0
 50 47  1  0
 23 20  1  0
  9  6  1  0
  4 24  2  0
  1  8  1  0
 26 25  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
  3  5  2  0
 13 11  1  0
 11 12  1  0
 12 10  1  0
 26 27  2  0
 27 28  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 55 57  1  0
 29 30  1  0
 60 63  1  0
 28 29  1  0
 63 64  1  0
 29  4  1  0
 64 65  1  0
  4  3  1  0
 53 66  1  0
 29 31  1  6
  7 67  1  0
M  END
> <Source_Id>
C14539

> <Synonyms>
Krm 1657

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Krm 1657

> <Canonical_Smiles>
CCCN1CCN(CC1)c2cc(O)c3N=C4C(=C5NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@@]6(C)Oc7c(C)c(O)c(C5=O)c4c7C6=O)\C)Oc3c2

> <MMDid>
10290

> <Molecular_Formula>
C50H62N4O13

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.431341

$$$$

  SciTegic01210910582D

 50 53  0  0  0  0            999 V2000
    4.5249   -7.4405    0.0000 C   0  0
    3.8282   -6.2250    0.0000 C   0  0
    3.8247   -7.0333    0.0000 C   0  0
    5.2244   -7.0394    0.0000 C   0  0
    3.1329   -7.4375    0.0000 C   0  0
    3.1337   -8.2473    0.0000 C   0  0
    2.4240   -7.0424    0.0000 C   0  0
    1.7307   -5.8320    0.0000 C   0  0  1  0  0  0
    2.4261   -6.2401    0.0000 C   0  0
    3.1282   -5.8435    0.0000 C   0  0
    1.7373   -5.0274    0.0000 C   0  0  2  0  0  0
    2.4393   -4.6309    0.0000 C   0  0  1  0  0  0
    3.1490   -3.4334    0.0000 C   0  0  1  0  0  0
    2.4475   -3.8278    0.0000 C   0  0  1  0  0  0
    3.8382   -3.8420    0.0000 C   0  0  1  0  0  0
    3.8291   -4.6414    0.0000 O   0  0
    4.5369   -3.4501    0.0000 C   0  0  2  0  0  0
    5.2224   -3.8577    0.0000 C   0  0
    6.5955   -4.6712    0.0000 C   0  0
    6.6055   -3.8749    0.0000 C   0  0
    5.9189   -3.4682    0.0000 C   0  0
    5.8990   -5.0607    0.0000 C   0  0
    4.5132   -5.8278    0.0000 C   0  0
    5.1938   -6.2362    0.0000 C   0  0
    5.8846   -5.8526    0.0000 N   0  0
    3.7049   -8.8220    0.0000 O   0  0
    1.0306   -6.2334    0.0000 C   0  0  2  0  0  0
    1.0286   -7.0387    0.0000 C   0  0
    0.3285   -7.4353    0.0000 C   0  0
    0.3229   -8.2383    0.0000 O   0  0
    1.7134   -8.2480    0.0000 C   0  0  1  0  0  0
    1.7190   -7.4450    0.0000 O   0  0
    1.7083   -9.0542    0.0000 C   0  0
    7.2882   -5.0841    0.0000 C   0  0
    0.3300   -5.8268    0.0000 O   0  0
   -0.3692   -6.2286    0.0000 C   0  0
    1.0292   -5.4250    0.0000 C   0  0
    3.1531   -2.6251    0.0000 C   0  0
    4.5461   -2.6419    0.0000 C   0  0
    1.0428   -4.6175    0.0000 O   0  0
    1.7506   -3.4108    0.0000 O   0  0
    0.3375   -4.2125    0.0000 C   0  0
   -0.3598   -4.6175    0.0000 C   0  0
    0.3366   -3.4042    0.0000 O   0  0
    4.5193   -5.0195    0.0000 O   0  0
    3.1208   -5.0333    0.0000 O   0  0
    1.7333   -4.2250    0.0000 C   0  0
    4.5214   -8.2489    0.0000 O   0  0
    5.2075   -4.6458    0.0000 O   0  0
    2.4208   -5.4125    0.0000 C   0  0
  9 10  2  0
 23 24  1  0
 24 25  1  0
 25 22  1  0
 12 11  1  0
  6 26  2  0
 11  8  1  0
 28 27  1  0
 23  2  1  0
  5  3  1  0
 15 13  1  0
 13 14  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 30 31  1  0
 31  6  1  0
 14 12  1  0
 31 33  1  6
  5  7  2  0
 19 34  1  0
  6  5  1  0
 27 35  1  6
  2 10  1  0
 35 36  1  0
 15 16  1  6
  8 37  1  6
 14 41  1  6
 18 17  1  0
 13 38  1  6
 17 15  1  0
 17 39  1  1
 32  7  1  0
 11 40  1  1
  7  9  1  0
  8 27  1  0
 40 42  1  0
  2  3  2  0
 42 43  1  0
 22 19  1  0
 42 44  2  0
 19 20  2  0
 23 45  2  0
 20 21  1  0
 10 46  1  0
 21 18  2  0
 12 47  1  1
  3  1  1  0
  1 48  2  0
  1  4  1  0
 22 49  2  0
  4 24  2  0
  9 50  1  0
M  END
> <Source_Id>
C14540

> <Synonyms>
Rifamycin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rifamycin S

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

> <MMDid>
10291

> <Molecular_Formula>
C37H45NO12

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
695.294179

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   19.6150  -16.9636    0.0000 C   0  0
   19.6150  -18.3650    0.0000 C   0  0
   20.8285  -19.0657    0.0000 C   0  0
   22.0422  -18.3650    0.0000 C   0  0
   22.0422  -16.9636    0.0000 C   0  0
   20.8285  -16.2629    0.0000 C   0  0
   23.3751  -18.7980    0.0000 C   0  0
   24.1988  -17.6643    0.0000 C   0  0
   23.3751  -16.5306    0.0000 C   0  0  2  0  0  0
   25.5708  -17.6643    0.0000 C   0  0
   26.2715  -18.8779    0.0000 C   0  0
   27.6729  -18.8779    0.0000 C   0  0
   28.3736  -17.6643    0.0000 C   0  0
   27.6729  -16.4507    0.0000 C   0  0
   26.2715  -16.4507    0.0000 C   0  0
   23.8066  -15.2025    0.0000 C   0  0
   18.4014  -16.2629    0.0000 O   0  0
   23.8066  -20.1261    0.0000 C   0  0
   25.1874  -20.4196    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  1
  1 17  1  0
  7 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C14541

> <Synonyms>
(R)-4'-Deoxyindenestrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-4'-Deoxyindenestrol

> <Canonical_Smiles>
CCC1=C([C@H](C)c2cc(O)ccc12)c3ccccc3

> <MMDid>
10292

> <Molecular_Formula>
C18H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.135765

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   19.6150  -16.9636    0.0000 C   0  0
   19.6150  -18.3650    0.0000 C   0  0
   20.8285  -19.0657    0.0000 C   0  0
   22.0422  -18.3650    0.0000 C   0  0
   22.0422  -16.9636    0.0000 C   0  0
   20.8285  -16.2629    0.0000 C   0  0
   23.3751  -18.7980    0.0000 C   0  0
   24.1988  -17.6643    0.0000 C   0  0
   23.3751  -16.5306    0.0000 C   0  0  1  0  0  0
   25.5708  -17.6643    0.0000 C   0  0
   26.2715  -18.8779    0.0000 C   0  0
   27.6729  -18.8779    0.0000 C   0  0
   28.3736  -17.6643    0.0000 C   0  0
   27.6729  -16.4507    0.0000 C   0  0
   26.2715  -16.4507    0.0000 C   0  0
   23.8066  -15.2025    0.0000 C   0  0
   18.4014  -16.2629    0.0000 O   0  0
   23.8066  -20.1261    0.0000 C   0  0
   25.1874  -20.4196    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  6
  1 17  1  0
  7 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C14542

> <Synonyms>
(S)-4'-Deoxyindenestrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-4'-Deoxyindenestrol

> <Canonical_Smiles>
CCC1=C([C@@H](C)c2cc(O)ccc12)c3ccccc3

> <MMDid>
10293

> <Molecular_Formula>
C18H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.135765

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   19.6150  -16.9636    0.0000 C   0  0
   19.6150  -18.3650    0.0000 C   0  0
   20.8285  -19.0657    0.0000 C   0  0
   22.0422  -18.3650    0.0000 C   0  0
   22.0422  -16.9636    0.0000 C   0  0
   20.8285  -16.2629    0.0000 C   0  0
   23.3751  -18.7980    0.0000 C   0  0
   24.1988  -17.6643    0.0000 C   0  0
   23.3751  -16.5306    0.0000 C   0  0  2  0  0  0
   25.5708  -17.6643    0.0000 C   0  0
   26.2715  -18.8779    0.0000 C   0  0
   27.6729  -18.8779    0.0000 C   0  0
   28.3736  -17.6643    0.0000 C   0  0
   27.6729  -16.4507    0.0000 C   0  0
   26.2715  -16.4507    0.0000 C   0  0
   23.8066  -15.2025    0.0000 C   0  0
   23.8066  -20.1261    0.0000 C   0  0
   25.1874  -20.4196    0.0000 C   0  0
   29.7498  -17.6639    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  1
  7 17  1  0
 17 18  1  0
 13 19  1  0
M  END
> <Source_Id>
C14543

> <Synonyms>
(R)-5-Deoxyindenestrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-5-Deoxyindenestrol

> <Canonical_Smiles>
CCC1=C([C@H](C)c2ccccc12)c3ccc(O)cc3

> <MMDid>
10294

> <Molecular_Formula>
C18H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.135765

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   18.3718  -16.9781    0.0000 C   0  0
   18.3718  -18.3807    0.0000 C   0  0
   19.5864  -19.0820    0.0000 C   0  0
   20.8011  -18.3807    0.0000 C   0  0
   20.8011  -16.9781    0.0000 C   0  0
   19.5864  -16.2768    0.0000 C   0  0
   22.1351  -18.8141    0.0000 C   0  0
   22.9596  -17.6794    0.0000 C   0  0
   22.1351  -16.5448    0.0000 C   0  0  1  0  0  0
   24.3327  -17.6794    0.0000 C   0  0
   25.0340  -18.8941    0.0000 C   0  0
   26.4366  -18.8941    0.0000 C   0  0
   27.1379  -17.6794    0.0000 C   0  0
   26.4366  -16.4648    0.0000 C   0  0
   25.0340  -16.4648    0.0000 C   0  0
   22.5670  -15.2155    0.0000 C   0  0
   22.5670  -20.1434    0.0000 C   0  0
   23.9490  -20.4371    0.0000 C   0  0
   28.5153  -17.6790    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  6
  7 17  1  0
 17 18  1  0
 13 19  1  0
M  END
> <Source_Id>
C14544

> <Synonyms>
(S)-5-Deoxyindenestrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-5-Deoxyindenestrol

> <Canonical_Smiles>
CCC1=C([C@@H](C)c2ccccc12)c3ccc(O)cc3

> <MMDid>
10295

> <Molecular_Formula>
C18H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.135765

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   20.7398  -19.2034    0.0000 C   0  0
   20.7398  -20.5996    0.0000 C   0  0
   21.9963  -21.2977    0.0000 C   0  0
   23.1831  -20.5996    0.0000 C   0  0
   23.1831  -19.2034    0.0000 C   0  0
   21.9963  -18.5053    0.0000 C   0  0
   24.5094  -21.0184    0.0000 C   0  0
   25.3471  -19.9015    0.0000 C   0  0
   24.5094  -18.7148    0.0000 C   0  0  1  0  0  0
   26.7433  -19.9015    0.0000 C   0  0
   27.4414  -21.0882    0.0000 C   0  0
   28.8375  -21.0882    0.0000 C   0  0
   29.5356  -19.9015    0.0000 C   0  0
   28.8375  -18.6450    0.0000 C   0  0
   27.4414  -18.6450    0.0000 C   0  0
   24.9283  -17.3884    0.0000 C   0  0
   24.9283  -22.3448    0.0000 C   0  0
   26.3244  -22.6240    0.0000 C   0  0
   30.8620  -19.9015    0.0000 O   0  0
   19.5530  -18.5053    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  6
  7 17  1  0
 17 18  1  0
 13 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14545

> <Synonyms>
(S)-Indenestrol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Indenestrol A

> <Canonical_Smiles>
CCC1=C([C@@H](C)c2cc(O)ccc12)c3ccc(O)cc3

> <MMDid>
10296

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   15.6800  -17.9200    0.0000 C   0  0
   15.6800  -19.3200    0.0000 C   0  0
   16.9400  -20.0200    0.0000 C   0  0
   18.1300  -19.3200    0.0000 C   0  0
   18.1300  -17.9200    0.0000 C   0  0
   16.9400  -17.2200    0.0000 C   0  0
   19.4600  -19.7400    0.0000 C   0  0
   20.3000  -18.6200    0.0000 C   0  0
   19.4600  -17.4300    0.0000 C   0  0  2  0  0  0
   21.7000  -18.6200    0.0000 C   0  0
   22.4000  -19.8100    0.0000 C   0  0
   23.8000  -19.8100    0.0000 C   0  0
   24.5000  -18.6200    0.0000 C   0  0
   23.8000  -17.3600    0.0000 C   0  0
   22.4000  -17.3600    0.0000 C   0  0
   19.8800  -16.1000    0.0000 C   0  0
   19.8800  -21.0700    0.0000 C   0  0
   21.2800  -21.3500    0.0000 C   0  0
   25.8300  -18.6200    0.0000 O   0  0
   14.4900  -17.2200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  1
  7 17  1  0
 17 18  1  0
 13 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14546

> <Synonyms>
(R)-Indenestrol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Indenestrol A

> <Canonical_Smiles>
CCC1=C([C@H](C)c2cc(O)ccc12)c3ccc(O)cc3

> <MMDid>
10297

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   10.0800  -19.1800    0.0000 C   0  0
   10.0800  -20.5800    0.0000 C   0  0
   11.3400  -21.2800    0.0000 C   0  0
   12.5300  -20.5800    0.0000 C   0  0
   12.5300  -19.1800    0.0000 C   0  0
   11.3400  -18.4800    0.0000 C   0  0
   13.8600  -21.0000    0.0000 C   0  0  1  0  0  0
   14.7000  -19.8800    0.0000 C   0  0
   13.8600  -18.6900    0.0000 C   0  0
   16.1000  -19.8800    0.0000 C   0  0
   16.8000  -21.0700    0.0000 C   0  0
   18.2000  -21.0700    0.0000 C   0  0
   18.9000  -19.8800    0.0000 C   0  0
   18.2000  -18.6200    0.0000 C   0  0
   16.8000  -18.6200    0.0000 C   0  0
   14.2800  -17.3600    0.0000 C   0  0
   14.2800  -22.3300    0.0000 C   0  0
   15.6800  -22.6100    0.0000 C   0  0
   20.2300  -19.8800    0.0000 O   0  0
    8.8900  -18.4800    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  0
  7 17  1  1
 17 18  1  0
 13 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14547

> <Synonyms>
(S)-Indenestrol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-Indenestrol B

> <Canonical_Smiles>
CC[C@@H]1C(=C(C)c2cc(O)ccc12)c3ccc(O)cc3

> <MMDid>
10298

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   18.9424  -17.0275    0.0000 C   0  0
   18.9424  -18.4236    0.0000 C   0  0
   20.1989  -19.1217    0.0000 C   0  0
   21.3857  -18.4236    0.0000 C   0  0
   21.3857  -17.0275    0.0000 C   0  0
   20.1989  -16.3294    0.0000 C   0  0
   22.7120  -18.8425    0.0000 C   0  0  2  0  0  0
   23.5497  -17.7256    0.0000 C   0  0
   22.7120  -16.5388    0.0000 C   0  0
   24.9459  -17.7256    0.0000 C   0  0
   25.6440  -18.9123    0.0000 C   0  0
   27.0402  -18.9123    0.0000 C   0  0
   27.7382  -17.7256    0.0000 C   0  0
   27.0402  -16.4690    0.0000 C   0  0
   25.6440  -16.4690    0.0000 C   0  0
   23.1309  -15.2125    0.0000 C   0  0
   23.1309  -20.1689    0.0000 C   0  0
   24.5271  -20.4481    0.0000 C   0  0
   29.0646  -17.7256    0.0000 O   0  0
   17.7557  -16.3294    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  0
  7 17  1  6
 17 18  1  0
 13 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14548

> <Synonyms>
(R)-Indenestrol B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Indenestrol B

> <Canonical_Smiles>
CC[C@H]1C(=C(C)c2cc(O)ccc12)c3ccc(O)cc3

> <MMDid>
10299

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   24.9577  -17.8165    0.0000 Si  0  0
   23.2123  -17.8224    0.0000 C   0  0
   24.9577  -19.0961    0.0000 C   0  0
   24.9638  -16.5605    0.0000 C   0  0
   22.5283  -16.5486    0.0000 C   0  0
   22.5046  -19.0314    0.0000 C   0  0
   23.7608  -19.7862    0.0000 C   0  0
   26.1549  -19.7862    0.0000 C   0  0
   26.2021  -15.8528    0.0000 C   0  0
   23.7371  -15.8528    0.0000 C   0  0
   21.1246  -16.5842    0.0000 C   0  0
   21.0953  -19.0253    0.0000 C   0  0
   23.7608  -21.1661    0.0000 C   0  0
   26.1549  -21.1661    0.0000 C   0  0
   26.1963  -14.4258    0.0000 C   0  0
   23.7313  -14.4315    0.0000 C   0  0
   20.4054  -17.7928    0.0000 C   0  0
   24.9577  -21.8560    0.0000 C   0  0
   24.9577  -13.7182    0.0000 C   0  0
   26.3484  -17.8199    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 13 18  1  0
 15 19  2  0
 12 17  1  0
 14 18  2  0
 16 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C14549

> <Synonyms>
Triphenylsilanol
 Triphenylhydroxysilane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triphenylsilanol

> <Canonical_Smiles>
O[Si](c1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
10300

> <Molecular_Formula>
C18H16OSi

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.097042

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   20.9654  -16.3997    0.0000 C   0  0
   22.2033  -18.4947    0.0000 C   0  0
   19.8260  -17.1146    0.0000 C   0  0
   20.9939  -19.2096    0.0000 C   0  0
   22.1890  -17.0897    0.0000 C   0  0
   19.8400  -18.5193    0.0000 C   0  0
   23.3986  -16.3748    0.0000 C   0  0
   24.6224  -17.0652    0.0000 C   0  0
   25.8319  -16.3503    0.0000 C   0  0
   28.2652  -16.3256    0.0000 C   0  0
   27.0557  -17.0404    0.0000 C   0  0
   18.5604  -19.2341    0.0000 O   0  0
   29.4891  -17.0158    0.0000 C   0  0
   30.6826  -16.3104    0.0000 C   0  0
   31.8847  -16.9883    0.0000 C   0  0
   33.0548  -16.2969    0.0000 C   0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  4  6  2  0
  5  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10 11  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C14550

> <Synonyms>
4-n-Nonylphenol
 p-Nonylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-n-Nonylphenol

> <Canonical_Smiles>
CCCCCCCCCc1ccc(O)cc1

> <MMDid>
10301

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   23.4326  -17.0777    0.0000 C   0  0
   23.4439  -18.4693    0.0000 C   0  0
   22.2156  -16.3848    0.0000 C   0  0
   24.6552  -19.1679    0.0000 C   0  0
   21.0044  -17.0777    0.0000 C   0  0
   22.2156  -14.9817    0.0000 C   0  0
   24.6552  -20.5654    0.0000 C   0  0
   25.8662  -18.4634    0.0000 C   0  0
   19.7935  -16.3848    0.0000 C   0  0
   21.0044  -14.2771    0.0000 C   0  0
   25.8721  -21.2640    0.0000 C   0  0
   27.0830  -19.1620    0.0000 C   0  0
   19.7935  -14.9817    0.0000 C   0  0
   27.0830  -20.5594    0.0000 C   0  0
   24.6519  -16.3620    0.0000 C   0  0
   25.8679  -17.0525    0.0000 C   0  0
   22.2344  -19.1745    0.0000 C   0  0
   21.0407  -18.4920    0.0000 C   0  0
   18.5916  -14.2904    0.0000 O   0  0
   28.3108  -21.2653    0.0000 O   0  0
   29.4925  -20.5801    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 11 14  2  0
 10 13  1  0
 12 14  1  0
  1 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 13 19  1  0
 14 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14551

> <Synonyms>
Diethylstilbestrol monomethyl ether
 Mestilbol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethylstilbestrol monomethyl ether

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(OC)cc1)\c2ccc(O)cc2

> <MMDid>
10302

> <Molecular_Formula>
C19H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.16198

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0  2  0  0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  2  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
   21.6100  -16.0958    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  2 20  1  6
  5 21  1  1
 14 22  2  0
M  END
> <Source_Id>
C14552
HMDB06031

> <Synonyms>
11-Ketoetiocholanolone
 3alpha-Hydroxy-5beta-androstane-11,17-dione
11-Ketoetiocholanolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11-Ketoetiocholanolone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
10303

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.8539  -18.4956    0.0000 C   0  0
   19.8539  -19.8570    0.0000 C   0  0  2  0  0  0
   21.0328  -20.5376    0.0000 C   0  0
   22.2118  -19.8570    0.0000 C   0  0  2  0  0  0
   22.2118  -18.4956    0.0000 C   0  0  2  0  0  0
   21.0328  -17.8150    0.0000 C   0  0
   23.3907  -20.5376    0.0000 C   0  0
   24.5696  -19.8570    0.0000 C   0  0
   24.5696  -18.4956    0.0000 C   0  0  2  0  0  0
   23.3907  -17.8150    0.0000 C   0  0  2  0  0  0
   25.7486  -17.8150    0.0000 C   0  0  1  0  0  0
   25.7486  -16.4537    0.0000 C   0  0  2  0  0  0
   24.5696  -15.7731    0.0000 C   0  0
   23.3907  -16.4537    0.0000 C   0  0  2  0  0  0
   28.1064  -17.8150    0.0000 C   0  0
   28.1064  -16.4537    0.0000 C   0  0
   26.9275  -15.7731    0.0000 C   0  0
   25.7757  -15.0925    0.0000 C   0  0
   26.9327  -14.4118    0.0000 O   0  0
   18.6334  -20.5619    0.0000 O   0  0
   22.2088  -17.0951    0.0000 C   0  0
   22.1887  -15.7598    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  2 20  1  6
  5 21  1  1
 14 22  1  1
M  END
> <Source_Id>
C14553

> <Synonyms>
3alpha,11beta-Dihydroxy-5beta-androstane-17-one
 11beta-Hydroxyetiocholanolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,11beta-Dihydroxy-5beta-androstane-17-one

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
10304

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   24.6766  -17.2421    0.0000 C   0  0
   24.6766  -18.6035    0.0000 C   0  0
   25.8556  -19.2843    0.0000 C   0  0
   27.0347  -18.6035    0.0000 C   0  0
   27.0347  -17.2421    0.0000 C   0  0  2  0  0  0
   25.8556  -16.5613    0.0000 C   0  0
   28.2138  -19.2843    0.0000 C   0  0
   29.3928  -18.6035    0.0000 C   0  0
   29.3928  -17.2421    0.0000 C   0  0  2  0  0  0
   28.2138  -16.5613    0.0000 C   0  0  2  0  0  0
   30.5719  -16.5613    0.0000 C   0  0  1  0  0  0
   30.5719  -15.1998    0.0000 C   0  0  2  0  0  0
   29.3928  -14.5191    0.0000 C   0  0
   28.2138  -15.1998    0.0000 C   0  0
   32.9300  -16.5613    0.0000 C   0  0
   32.9300  -15.1998    0.0000 C   0  0
   31.7510  -14.5191    0.0000 C   0  0  2  0  0  0
   31.7510  -12.8156    0.0000 C   0  0
   32.9340  -12.1327    0.0000 O   0  0
   30.5759  -12.1371    0.0000 C   0  0
   29.4152  -12.8074    0.0000 O   0  0
   28.2596  -12.1402    0.0000 C   0  0
   27.1017  -12.8090    0.0000 C   0  0
   28.2594  -10.7736    0.0000 O   0  0
   23.4975  -19.2843    0.0000 O   0  0
   30.5719  -13.8383    0.0000 C   0  0
   27.0347  -15.8805    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  2  0
 12 26  1  1
  5 27  1  1
M  END
> <Source_Id>
C14554

> <Synonyms>
Deoxycorticosterone acetate
 21-Acetoxypregn-4-ene-3,20-dione
 Percotol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxycorticosterone acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10305

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.0456  -19.8365    0.0000 C   0  0
   18.0456  -21.1987    0.0000 C   0  0
   19.2251  -21.8797    0.0000 C   0  0
   20.4048  -21.1987    0.0000 C   0  0
   20.4048  -19.8365    0.0000 C   0  0  2  0  0  0
   19.2251  -19.1555    0.0000 C   0  0
   21.5844  -21.8797    0.0000 C   0  0
   22.7640  -21.1987    0.0000 C   0  0
   22.7640  -19.8365    0.0000 C   0  0  2  0  0  0
   21.5844  -19.1555    0.0000 C   0  0  2  0  0  0
   23.9437  -19.1555    0.0000 C   0  0  1  0  0  0
   23.9437  -17.7934    0.0000 C   0  0  2  0  0  0
   22.7640  -17.1124    0.0000 C   0  0
   21.5844  -17.7934    0.0000 C   0  0  1  0  0  0
   26.3029  -19.1555    0.0000 C   0  0
   26.3029  -17.7934    0.0000 C   0  0
   25.1233  -17.1124    0.0000 C   0  0  2  0  0  0
   23.9708  -16.4314    0.0000 C   0  0
   25.1285  -15.7503    0.0000 O   0  0
   16.8243  -21.9040    0.0000 O   0  0
   20.4018  -18.4351    0.0000 C   0  0
   20.3479  -17.0794    0.0000 O   0  0
   26.4600  -16.7300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  5 21  1  1
 14 22  1  6
 17 23  1  6
M  END
> <Source_Id>
C14555

> <Synonyms>
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
 11alpha-Hydroxy-17alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
10306

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   17.9623  -17.4391    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C14556
C14556

> <Synonyms>
9-Hydroxybenzo[a]pyrene
9-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45

> <MMDid>
10307

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   17.9838  -20.2575    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14557

> <Synonyms>
8-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45

> <MMDid>
10308

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   20.4725  -21.6296    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C14558

> <Synonyms>
7-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cccc2c1cc3ccc4cccc5ccc2c3c45

> <MMDid>
10309

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   25.2020  -21.6300    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 10 21  1  0
M  END
> <Source_Id>
C14559

> <Synonyms>
5-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cc2cccc3ccc4c5ccccc5cc1c4c23

> <MMDid>
10310

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   27.6653  -20.2422    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 13 21  1  0
M  END
> <Source_Id>
C14560

> <Synonyms>
4-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cc2cc3ccccc3c4ccc5cccc1c5c24

> <MMDid>
10311

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   13.1600  -18.4800    0.0000 C   0  0
   13.1600  -19.8800    0.0000 C   0  0
   14.3724  -20.5800    0.0000 C   0  0
   15.5849  -19.8800    0.0000 C   0  0
   15.5849  -18.4800    0.0000 C   0  0
   14.3724  -17.7800    0.0000 C   0  0
   16.8160  -17.7690    0.0000 C   0  0
   18.0212  -18.4647    0.0000 C   0  0
   19.2035  -17.7819    0.0000 C   0  0
   20.3975  -18.4712    0.0000 C   0  0
   20.3977  -19.8797    0.0000 C   0  0
   21.6103  -20.5795    0.0000 C   0  0
   22.8226  -19.8793    0.0000 C   0  0
   22.8224  -18.4708    0.0000 C   0  0
   21.6098  -17.7710    0.0000 C   0  0
   16.8157  -16.3801    0.0000 C   0  0
   19.2034  -16.3802    0.0000 C   0  0
   17.9734  -15.6700    0.0000 C   0  0
   17.9900  -14.2800    0.0000 C   0  0
   19.2807  -13.5945    0.0000 C   0  0
   19.2274  -12.1946    0.0000 C   0  0
   18.0234  -11.4802    0.0000 C   0  0
   16.8027  -12.1657    0.0000 C   0  0
   16.7860  -13.5656    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  7 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
M  END
> <Source_Id>
C14561

> <Synonyms>
2,4,6-Triphenyl-1-hexene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6-Triphenyl-1-hexene

> <Canonical_Smiles>
C=C(CC(CCc1ccccc1)c2ccccc2)c3ccccc3

> <MMDid>
10312

> <Molecular_Formula>
C24H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.1878

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.5364  -20.2109    0.0000 C   0  0
   18.5364  -21.6094    0.0000 C   0  0
   19.7475  -22.3087    0.0000 C   0  0
   20.9588  -21.6094    0.0000 C   0  0
   20.9588  -20.2109    0.0000 C   0  0
   19.7475  -19.5116    0.0000 C   0  0
   22.1886  -19.5006    0.0000 C   0  0
   23.3926  -20.1956    0.0000 C   0  0
   24.5736  -19.5135    0.0000 C   0  0
   25.7664  -20.2021    0.0000 C   0  0
   25.7666  -21.6091    0.0000 C   0  0
   26.9779  -22.3082    0.0000 C   0  0
   28.1890  -21.6087    0.0000 C   0  0
   28.1888  -20.2017    0.0000 C   0  0
   26.9774  -19.5026    0.0000 C   0  0
   22.1883  -18.1132    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  7 16  2  0
M  END
> <Source_Id>
C14562

> <Synonyms>
2,4-Diphenyl-1-butene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Diphenyl-1-butene

> <Canonical_Smiles>
C=C(CCc1ccccc1)c2ccccc2

> <MMDid>
10313

> <Molecular_Formula>
C16H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.1252

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   24.0285  -13.9301    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 11 21  1  0
M  END
> <Source_Id>
C14563

> <Synonyms>
12-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cc2c3ccccc3cc4ccc5cccc1c5c24

> <MMDid>
10314

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   21.6037  -15.3367    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
  8 21  1  0
M  END
> <Source_Id>
C14564

> <Synonyms>
11-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cc2cccc3ccc4cc5ccccc5c1c4c23

> <MMDid>
10315

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0284  -18.1439    0.0000 C   0  0
   25.2193  -17.4433    0.0000 C   0  0
   22.8374  -17.4433    0.0000 C   0  0
   24.0284  -19.5449    0.0000 C   0  0
   25.2193  -16.0423    0.0000 C   0  0
   26.4802  -18.1439    0.0000 C   0  0
   21.6465  -18.1439    0.0000 C   0  0
   22.8374  -16.0423    0.0000 C   0  0
   22.8374  -20.2455    0.0000 C   0  0
   25.2193  -20.2455    0.0000 C   0  0
   24.0284  -15.3417    0.0000 C   0  0
   26.4802  -15.3417    0.0000 C   0  0
   26.4802  -19.5449    0.0000 C   0  0
   27.6711  -17.4433    0.0000 C   0  0
   21.6465  -19.5449    0.0000 C   0  0
   20.3856  -17.4433    0.0000 C   0  0
   27.6711  -16.0423    0.0000 C   0  0
   20.4556  -20.2455    0.0000 C   0  0
   19.1947  -18.1439    0.0000 C   0  0
   19.1947  -19.5449    0.0000 C   0  0
   20.3683  -16.0300    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 16 21  1  0
M  END
> <Source_Id>
C14565

> <Synonyms>
10-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1cccc2cc3ccc4cccc5ccc(c12)c3c45

> <MMDid>
10316

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   20.3462  -18.1379    0.0000 C   0  0
   21.5609  -17.4339    0.0000 C   0  0
   19.1375  -17.4454    0.0000 O   0  0
   20.3522  -19.5404    0.0000 O   0  0
   22.7756  -18.1321    0.0000 C   0  0
   23.9844  -17.4279    0.0000 C   0  0
   25.1991  -18.1261    0.0000 C   0  0
   26.4138  -17.4221    0.0000 C   0  0
   27.6225  -18.1146    0.0000 O   0  0
   26.4078  -16.0196    0.0000 O   0  0
   17.9140  -18.1577    0.0000 C   0  0
   16.6918  -17.4581    0.0000 C   0  0
   28.8460  -17.4023    0.0000 C   0  0
   30.0682  -18.1019    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C14566

> <Synonyms>
Diethyl adipate
 Diethyl hexanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethyl adipate

> <Canonical_Smiles>
CCOC(=O)CCCCC(=O)OCC

> <MMDid>
10317

> <Molecular_Formula>
C10H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.12051

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   17.9483  -10.9436    0.0000 C   0  0
   19.1550  -10.2381    0.0000 C   0  0
   17.9483  -12.3484    0.0000 C   0  0
   16.7357  -10.2381    0.0000 C   0  0
   20.3617  -10.9376    0.0000 C   0  0
   16.7357  -13.0421    0.0000 C   0  0
   15.5176  -10.9436    0.0000 C   0  0
   21.5684  -10.2324    0.0000 C   0  0
   15.5176  -12.3484    0.0000 C   0  0
   16.7357  -14.4470    0.0000 O   0  0
   14.3050  -13.0421    0.0000 O   0  0
   15.5233  -15.1522    0.0000 C   0  0
   13.0925  -12.3484    0.0000 C   0  0
   11.8916  -13.0421    0.0000 C   0  0
   13.0925  -10.9436    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7  9  1  0
M  END
> <Source_Id>
C14567

> <Synonyms>
Acetyleugenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Acetyleugenol

> <Canonical_Smiles>
COc1cc(CC=C)ccc1OC(=O)C

> <MMDid>
10318

> <Molecular_Formula>
C12H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.094295

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   19.7910   -8.6502    0.0000 C   0  0
   19.7910   -9.9964    0.0000 C   0  0
   20.9568  -10.6695    0.0000 C   0  0
   22.1227   -9.9964    0.0000 C   0  0
   22.1227   -8.6502    0.0000 C   0  0
   20.9568   -7.9772    0.0000 C   0  0
   23.3125   -7.9772    0.0000 C   0  0
   24.4784   -8.6502    0.0000 N   0  0
   25.6442   -7.9772    0.0000 C   0  0
   22.5506   -6.9029    0.0000 C   0  0
   23.8241   -6.9029    0.0000 C   0  0
   18.6253  -10.6695    0.0000 O   0  0
   26.8395   -8.6675    0.0000 C   0  0
   28.0245   -7.9835    0.0000 C   0  0
   26.8397  -10.0797    0.0000 Br  0  0
   28.3500   -6.6500    0.0000 C   0  0
   29.4000   -8.1900    0.0000 C   0  0
   28.3500   -9.3100    0.0000 C   0  0
   25.6442   -6.5802    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  7 11  1  0
  2 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
  9 19  2  0
M  END
> <Source_Id>
C14568

> <Synonyms>
Bromobutide
 Sumiherb
 2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bromobutide

> <Canonical_Smiles>
CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccc(O)cc1

> <MMDid>
10319

> <Molecular_Formula>
C15H22BrNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.0833916

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   20.3140  -18.1496    0.0000 C   0  0
   20.3140  -19.5501    0.0000 C   0  0
   21.5269  -20.2504    0.0000 C   0  0
   22.7400  -19.5501    0.0000 C   0  0
   22.7400  -18.1496    0.0000 C   0  0
   21.5269  -17.4494    0.0000 C   0  0
   23.9713  -17.4382    0.0000 C   0  0
   25.1772  -18.1343    0.0000 C   0  0
   26.3898  -17.4338    0.0000 C   0  0
   26.3898  -16.0332    0.0000 C   0  0
   25.1844  -15.3374    0.0000 C   0  0
   23.9712  -16.0377    0.0000 C   0  0
   27.6038  -15.3323    0.0000 S   0  0
   19.1000  -20.2511    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
  2 14  1  0
M  END
> <Source_Id>
C14569

> <Synonyms>
4,4'-Biphenyldithiol
 4,4'-Dimercaptobiphenyl
 4,4'-Thiobiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Biphenyldithiol

> <Canonical_Smiles>
Sc1ccc(cc1)c2ccc(S)cc2

> <MMDid>
10320

> <Molecular_Formula>
C12H10S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.022392

$$$$

  SciTegic01210910582D

 12 11  0  0  0  0            999 V2000
   20.3462  -18.1379    0.0000 C   0  0
   21.5609  -17.4339    0.0000 C   0  0
   19.1375  -17.4454    0.0000 O   0  0
   20.3522  -19.5404    0.0000 O   0  0
   22.7756  -18.1321    0.0000 C   0  0
   23.9844  -17.4279    0.0000 C   0  0
   25.1991  -18.1261    0.0000 C   0  0
   26.4138  -17.4221    0.0000 C   0  0
   27.6225  -18.1146    0.0000 O   0  0
   26.4078  -16.0196    0.0000 O   0  0
   17.9140  -18.1577    0.0000 C   0  0
   28.8460  -17.4023    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
  9 12  1  0
M  END
> <Source_Id>
C14570

> <Synonyms>
Dimethyl adipate
 Dimethyl hexanedioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimethyl adipate

> <Canonical_Smiles>
COC(=O)CCCCC(=O)OC

> <MMDid>
10321

> <Molecular_Formula>
C8H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.08921

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   27.7900  -19.4600    0.0000 C   0  0
   27.7900  -20.8600    0.0000 C   0  0
   28.9800  -21.5600    0.0000 C   0  0
   30.2400  -20.8600    0.0000 C   0  0
   30.2400  -19.4600    0.0000 C   0  0
   28.9800  -18.7600    0.0000 N   0  0
   28.9800  -17.3600    0.0000 C   0  0
   27.7900  -16.6600    0.0000 O   0  0
   30.1700  -16.6600    0.0000 S   0  0
   31.3881  -17.3501    0.0000 C   0  0
   32.5695  -16.6550    0.0000 C   0  0
   32.4498  -18.4094    0.0000 C   0  0
   30.0863  -18.4250    0.0000 C   0  0
   33.7749  -17.3380    0.0000 C   0  0
   34.9816  -16.6282    0.0000 C   0  0
   34.9703  -15.2282    0.0000 C   0  0
   33.7649  -14.5453    0.0000 C   0  0
   32.5582  -15.2551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 18  1  0
M  END
> <Source_Id>
C14571

> <Synonyms>
Dimepiperate
 S-1-Methyl-1-phenylethyl piperidine 1-carbothioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dimepiperate

> <Canonical_Smiles>
CC(C)(SC(=O)N1CCCCC1)c2ccccc2

> <MMDid>
10322

> <Molecular_Formula>
C15H21NOS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.134385

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   20.1600  -19.2500    0.0000 C   0  0
   20.1600  -20.6500    0.0000 C   0  0
   21.3724  -21.3500    0.0000 C   0  0
   22.5849  -20.6500    0.0000 C   0  0
   22.5849  -19.2500    0.0000 C   0  0
   21.3724  -18.5500    0.0000 C   0  0
   21.3724  -17.1502    0.0000 C   0  0
   23.8160  -18.5390    0.0000 C   0  0
   25.0212  -19.2347    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14572

> <Synonyms>
2-Ethyltoluene
 o-Methylethylbenzene
 1-Ethyl-2-methylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Ethyltoluene

> <Canonical_Smiles>
CCc1ccccc1C

> <MMDid>
10323

> <Molecular_Formula>
C9H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.0939

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   20.3336  -18.1705    0.0000 C   0  0
   20.3336  -19.5675    0.0000 C   0  0
   21.5433  -20.2659    0.0000 C   0  0
   22.7532  -19.5675    0.0000 C   0  0
   22.7532  -18.1705    0.0000 C   0  0
   21.5433  -17.4722    0.0000 C   0  0
   23.9815  -17.4611    0.0000 C   0  0
   25.1841  -18.1553    0.0000 C   0  0
   26.3937  -17.4567    0.0000 C   0  0
   26.3937  -16.0598    0.0000 C   0  0
   25.1912  -15.3657    0.0000 C   0  0
   23.9814  -16.0642    0.0000 C   0  0
   25.1913  -14.0000    0.0000 Cl  0  0
   27.6161  -15.3543    0.0000 Cl  0  0
   27.5918  -18.1481    0.0000 Cl  0  0
   21.5429  -21.6999    0.0000 Cl  0  0
   19.0818  -20.2899    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 11 13  1  0
 10 14  1  0
  9 15  1  0
  3 16  1  0
  2 17  1  0
M  END
> <Source_Id>
C14573

> <Synonyms>
3,3',4,4',5-Pentachlorobiphenyl
 PCB 126

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3',4,4',5-Pentachlorobiphenyl

> <Canonical_Smiles>
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2

> <MMDid>
10324

> <Molecular_Formula>
C12H5Cl5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.88338855

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
    7.3500   -9.9400    0.0000 C   0  0
    7.3500  -11.3400    0.0000 C   0  0
    8.6100  -12.0400    0.0000 C   0  0
    9.8000  -11.3400    0.0000 C   0  0
    9.8000   -9.9400    0.0000 C   0  0
    8.6100   -9.2400    0.0000 C   0  0
    6.1600  -12.0400    0.0000 Cl  0  0
   10.9900   -9.2400    0.0000 C   0  0
   12.1800  -10.0100    0.0000 C   0  0
    9.8000   -8.5400    0.0000 O   0  0
   12.2500   -8.5400    0.0000 C   0  0
   12.1800  -11.3400    0.0000 C   0  0
   13.4400  -12.1100    0.0000 C   0  0
   14.6300  -11.4100    0.0000 C   0  0
   14.6300  -10.0100    0.0000 C   0  0
   13.4400   -9.3100    0.0000 C   0  0
   15.8200  -12.1100    0.0000 Cl  0  0
   11.9000   -7.2100    0.0000 O   0  0
   13.6500   -8.5400    0.0000 O   0  0
   14.3500   -7.3500    0.0000 C   0  0
   15.7500   -7.3614    0.0000 C   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  8 10  1  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  5  8  1  0
 14 17  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14574

> <Synonyms>
Chlorobenzilate
 Ethyl-4,4'-dichlorobenzilate
 Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorobenzilate

> <Canonical_Smiles>
CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
10325

> <Molecular_Formula>
C16H14Cl2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03200042

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
   19.1552  -17.1212    0.0000 C   0  0
   19.1552  -18.5261    0.0000 C   0  0
   20.3718  -19.2285    0.0000 C   0  0
   21.5886  -18.5261    0.0000 C   0  0
   21.5886  -17.1212    0.0000 C   0  0
   20.3718  -16.4186    0.0000 C   0  0
   22.8240  -16.4076    0.0000 C   0  0
   22.8240  -19.2395    0.0000 C   0  0
   24.0334  -17.1058    0.0000 O   0  0
   24.0334  -18.5413    0.0000 O   0  0
   22.8237  -15.0138    0.0000 O   0  0
   22.8237  -20.6333    0.0000 O   0  0
   25.2198  -16.4206    0.0000 C   0  0
   25.2198  -19.2266    0.0000 C   0  0
   26.4180  -17.1123    0.0000 C   0  0
   26.4180  -18.5348    0.0000 C   0  0
   27.6496  -19.2462    0.0000 C   0  0
   27.6366  -16.4085    0.0000 C   0  0
   28.8466  -17.1068    0.0000 C   0  0
   30.0654  -16.4030    0.0000 C   0  0
   31.2932  -17.1123    0.0000 C   0  0
   32.5172  -16.4063    0.0000 C   0  0
   28.8608  -18.5472    0.0000 C   0  0
   30.0586  -19.2392    0.0000 C   0  0
   31.2450  -18.5545    0.0000 C   0  0
   32.4365  -19.2429    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  1  0
  8 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C14575

> <Synonyms>
Di-n-heptyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Di-n-heptyl phthalate

> <Canonical_Smiles>
CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC

> <MMDid>
10326

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910582D

 21 25  0  0  0  0            999 V2000
   24.0192  -18.1370    0.0000 C   0  0
   25.2097  -17.4367    0.0000 C   0  0
   22.8287  -17.4367    0.0000 C   0  0
   24.0192  -19.5375    0.0000 C   0  0
   25.2097  -16.0362    0.0000 C   0  0
   26.4701  -18.1370    0.0000 C   0  0
   21.6382  -18.1370    0.0000 C   0  0
   22.8287  -16.0362    0.0000 C   0  0
   22.8287  -20.2378    0.0000 C   0  0
   25.2097  -20.2378    0.0000 C   0  0
   24.0192  -15.3359    0.0000 C   0  0
   26.4701  -15.3359    0.0000 C   0  0
   26.4701  -19.5375    0.0000 C   0  0
   27.6606  -17.4367    0.0000 C   0  0
   21.6382  -19.5375    0.0000 C   0  0
   20.3778  -17.4367    0.0000 C   0  0
   27.6606  -16.0362    0.0000 C   0  0
   20.4478  -20.2378    0.0000 C   0  0
   19.1874  -18.1370    0.0000 C   0  0
   19.1874  -19.5375    0.0000 C   0  0
   22.8286  -21.6300    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
  9 21  1  0
M  END
> <Source_Id>
C14576

> <Synonyms>
6-Hydroxybenzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxybenzo[a]pyrene

> <Canonical_Smiles>
Oc1c2ccccc2c3ccc4cccc5ccc1c3c45

> <MMDid>
10327

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 28 28  0  0  0  0            999 V2000
   20.4309  -18.5612    0.0000 C   0  0
   20.4320  -19.9648    0.0000 C   0  0
   21.6456  -17.8585    0.0000 C   0  0
   21.6479  -20.6656    0.0000 C   0  0
   22.8617  -18.5592    0.0000 C   0  0
   22.8629  -19.9628    0.0000 C   0  0
   24.0767  -17.8566    0.0000 C   0  0
   24.0791  -20.6635    0.0000 C   0  0
   25.2927  -18.5573    0.0000 O   0  0
   25.2938  -19.9608    0.0000 O   0  0
   24.0756  -16.4282    0.0000 O   0  0
   24.0800  -22.2527    0.0000 O   0  0
   25.2856  -15.7284    0.0000 C   0  0
   26.4792  -16.4164    0.0000 C   0  0
   27.6716  -15.7267    0.0000 C   0  0
   28.8667  -16.4156    0.0000 C   0  0
   30.0583  -15.7263    0.0000 C   0  0
   31.2537  -16.4154    0.0000 C   0  0
   25.2846  -22.9474    0.0000 C   0  0
   26.4788  -22.2570    0.0000 C   0  0
   27.6727  -22.9454    0.0000 C   0  0
   28.8651  -22.2560    0.0000 C   0  0
   30.0599  -22.9449    0.0000 C   0  0
   32.4453  -15.7263    0.0000 C   0  0
   31.2548  -17.8273    0.0000 C   0  0
   31.2519  -22.2557    0.0000 C   0  0
   32.4470  -22.9447    0.0000 C   0  0
   31.2512  -20.8466    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 18 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Source_Id>
C14577

> <Synonyms>
Diisooctyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisooctyl phthalate

> <Canonical_Smiles>
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C

> <MMDid>
10328

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910582D

 32 32  0  0  0  0            999 V2000
   19.2400  -18.5603    0.0000 C   0  0
   19.2411  -19.9639    0.0000 C   0  0
   20.4546  -17.8577    0.0000 C   0  0
   20.4569  -20.6646    0.0000 C   0  0
   21.6707  -18.5583    0.0000 C   0  0
   21.6719  -19.9619    0.0000 C   0  0
   22.8856  -17.8558    0.0000 C   0  0
   22.8880  -20.6625    0.0000 C   0  0
   24.1016  -18.5564    0.0000 O   0  0
   24.1027  -19.9599    0.0000 O   0  0
   22.8845  -16.4274    0.0000 O   0  0
   22.8889  -22.2516    0.0000 O   0  0
   24.0945  -15.7277    0.0000 C   0  0
   25.2880  -16.4156    0.0000 C   0  0
   26.4803  -15.7260    0.0000 C   0  0
   27.6754  -16.4148    0.0000 C   0  0
   28.8669  -15.7256    0.0000 C   0  0
   30.0622  -16.4146    0.0000 C   0  0
   24.0935  -22.9463    0.0000 C   0  0
   25.2876  -22.2559    0.0000 C   0  0
   26.4814  -22.9443    0.0000 C   0  0
   27.6738  -22.2549    0.0000 C   0  0
   28.8685  -22.9438    0.0000 C   0  0
   31.2538  -15.7256    0.0000 C   0  0
   30.0604  -22.2546    0.0000 C   0  0
   31.2555  -22.9436    0.0000 C   0  0
   32.5030  -16.4454    0.0000 C   0  0
   32.4850  -22.2322    0.0000 C   0  0
   33.6947  -15.7561    0.0000 C   0  0
   32.5043  -17.8490    0.0000 C   0  0
   33.7045  -22.9346    0.0000 C   0  0
   32.4835  -20.8590    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 23 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 28 32  1  0
M  END
> <Source_Id>
C14578

> <Synonyms>
Diisodecyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisodecyl phthalate

> <Canonical_Smiles>
CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C

> <MMDid>
10329

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   20.9608  -17.7778    0.0000 C   0  0
   20.9608  -16.3777    0.0000 C   0  0
   22.1771  -15.6741    0.0000 C   0  0
   23.3863  -16.3777    0.0000 C   0  0
   23.3863  -17.7778    0.0000 C   0  0
   22.1771  -18.4743    0.0000 C   0  0
   22.1788  -19.8742    0.0000 O   0  0
   24.6003  -15.6751    0.0000 C   0  0
   22.1788  -14.2742    0.0000 C   0  0
   23.3880  -20.5778    0.0000 C   0  0
   24.5981  -19.8813    0.0000 N   0  0
   23.3846  -21.9779    0.0000 O   0  0
   25.8092  -20.5886    0.0000 C   0  0
  1  2  2  0
  4  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7 10  1  0
  6  1  1  0
 10 11  1  0
 10 12  2  0
  6  7  1  0
 11 13  1  0
M  END
> <Source_Id>
C14579

> <Synonyms>
Xylylcarb
 3,4-Dimethylphenyl methylcarbamate
 Meobal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xylylcarb

> <Canonical_Smiles>
CNC(=O)Oc1ccc(C)c(C)c1

> <MMDid>
10330

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   30.9400  -12.4600    0.0000 C   0  0
   32.1300  -11.7600    0.0000 O   0  0
   34.5800  -10.3600    0.0000 C   0  0
   33.3900   -9.6600    0.0000 C   0  0
   33.3200  -12.4600    0.0000 P   0  0
   33.3200  -13.8600    0.0000 O   0  0
   34.5100  -14.5600    0.0000 C   0  0
   35.7700  -13.8600    0.0000 C   0  0
   34.5800  -11.7600    0.0000 O   0  0
   32.1300  -13.1600    0.0000 S   0  0
   26.7400  -14.3500    0.0000 C   0  0
   25.3400  -14.3500    0.0000 C   0  0
   24.6400  -13.0900    0.0000 C   0  0
   25.3400  -11.9000    0.0000 C   0  0
   26.7400  -11.9000    0.0000 C   0  0
   27.4400  -13.1600    0.0000 C   0  0
   28.8400  -13.1600    0.0000 C   0  0
   29.6800  -12.0400    0.0000 C   0  0
   30.9400  -13.8600    0.0000 N   0  0
   29.6100  -14.2800    0.0000 O   0  0
  2  1  1  0
  2  5  1  0
  9  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  5  1  0
  5 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18  1  1  0
  1 19  2  0
 19 20  1  0
 17 20  1  0
M  END
> <Source_Id>
C14580

> <Synonyms>
Isoxathion
 Karphos

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoxathion

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1cc(on1)c2ccccc2

> <MMDid>
10331

> <Molecular_Formula>
C13H16NO4PS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.053767

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   14.7700  -17.6400    0.0000 C   0  0
   14.7700  -19.0400    0.0000 C   0  0
   15.9824  -19.7400    0.0000 C   0  0
   17.1949  -19.0400    0.0000 C   0  0
   17.1949  -17.6400    0.0000 C   0  0
   15.9824  -16.9400    0.0000 C   0  0
   18.4260  -16.9290    0.0000 C   0  0
   19.6312  -17.6247    0.0000 C   0  0
   20.8135  -16.9419    0.0000 C   0  0
   22.0075  -17.6312    0.0000 C   0  0
   22.0076  -19.0397    0.0000 C   0  0
   23.2201  -19.7396    0.0000 C   0  0
   24.4325  -19.0395    0.0000 C   0  0
   24.4323  -17.6309    0.0000 C   0  0
   23.2198  -16.9311    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
M  END
> <Source_Id>
C14581

> <Synonyms>
1,3-Diphenylpropane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Diphenylpropane

> <Canonical_Smiles>
C(Cc1ccccc1)Cc2ccccc2

> <MMDid>
10332

> <Molecular_Formula>
C15H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.1252

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   13.2300  -15.4000    0.0000 C   0  0
   13.2300  -16.8000    0.0000 C   0  0
   14.4424  -17.5000    0.0000 C   0  0
   15.6549  -16.8000    0.0000 C   0  0
   15.6549  -15.4000    0.0000 C   0  0
   14.4424  -14.7000    0.0000 C   0  0
   14.4424  -13.3002    0.0000 O   0  0
   16.8860  -14.6890    0.0000 C   0  0
   14.4424  -18.8998    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
M  END
> <Source_Id>
C14582

> <Synonyms>
2,4-Dimethylphenol
 1-Hydroxy-2,4-dimethylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dimethylphenol

> <Canonical_Smiles>
Cc1ccc(O)c(C)c1

> <MMDid>
10333

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   11.6200  -16.5900    0.0000 C   0  0
   11.6200  -17.9900    0.0000 C   0  0
   12.8324  -18.6900    0.0000 C   0  0
   14.0449  -17.9900    0.0000 C   0  0
   14.0449  -16.5900    0.0000 C   0  0
   12.8324  -15.8900    0.0000 C   0  0
   15.2760  -15.8790    0.0000 C   0  0
   16.4812  -16.5747    0.0000 C   0  0
   10.4076  -18.6900    0.0000 C   0  0
    9.2121  -17.9996    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C14583

> <Synonyms>
1,4-Diethylbenzene
 p-Diethylbenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Diethylbenzene

> <Canonical_Smiles>
CCc1ccc(CC)cc1

> <MMDid>
10334

> <Molecular_Formula>
C10H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.10955

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
    9.3100  -19.8100    0.0000 C   0  0
    9.3100  -21.2100    0.0000 C   0  0
   10.5224  -21.9100    0.0000 C   0  0
   11.7349  -21.2100    0.0000 C   0  0
   11.7349  -19.8100    0.0000 C   0  0
   10.5224  -19.1100    0.0000 C   0  0
    8.0976  -21.9100    0.0000 Cl  0  0
   12.9660  -19.0990    0.0000 C   0  0
   14.1712  -19.7947    0.0000 S   0  0
   15.3535  -19.1119    0.0000 C   0  0
   16.5475  -19.8012    0.0000 C   0  0
   17.7599  -19.1012    0.0000 C   0  0
   17.7599  -17.7012    0.0000 C   0  0
   16.5660  -17.0119    0.0000 C   0  0
   15.3535  -17.7119    0.0000 C   0  0
   18.9834  -16.9946    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C14584

> <Synonyms>
Chlorobenside
 4-Chlorobenzyl 4-chlorophenyl sulfide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorobenside

> <Canonical_Smiles>
Clc1ccc(CSc2ccc(Cl)cc2)cc1

> <MMDid>
10335

> <Molecular_Formula>
C13H10Cl2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.98802642

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   15.2600  -17.5000    0.0000 C   0  0
   15.2600  -16.1000    0.0000 C   0  0
   16.4500  -15.4000    0.0000 C   0  0
   17.7100  -16.1000    0.0000 C   0  0
   17.7100  -17.5000    0.0000 C   0  0
   16.4500  -18.2000    0.0000 C   0  0
   14.0700  -15.4000    0.0000 Cl  0  0
   18.9000  -18.2000    0.0000 C   0  0
   20.0900  -17.5000    0.0000 C   0  0
   21.2800  -18.2000    0.0000 C   0  0
   22.4700  -17.5000    0.0000 C   0  0
   21.2800  -19.6000    0.0000 O   0  0
   22.4700  -16.1000    0.0000 C   0  0
   23.7300  -15.4000    0.0000 C   0  0
   24.9200  -16.1000    0.0000 C   0  0
   24.9200  -17.5000    0.0000 C   0  0
   23.7300  -18.2000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
M  END
> <Source_Id>
C14585

> <Synonyms>
4-Chlorochalcone
 3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chlorochalcone

> <Canonical_Smiles>
Clc1ccc(\C=C\C(=O)c2ccccc2)cc1

> <MMDid>
10336

> <Molecular_Formula>
C15H11ClO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.04984271

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0  2  0  0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 C   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
   22.8200  -22.2600    0.0000 C   0  0
   27.5334  -14.0718    0.0000 C   0  0
   25.1275  -14.0366    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  5 21  1  1
  7 22  1  6
 19 23  1  0
 19 24  2  0
M  END
> <Source_Id>
C14586

> <Synonyms>
6alpha-Methylprogesterone
 6alpha-Methylpregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Methylprogesterone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10337

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0  1  0  0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
   21.6100  -16.0958    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  2 20  2  0
  5 21  1  1
 14 22  1  6
M  END
> <Source_Id>
C14587

> <Synonyms>
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O

> <MMDid>
10338

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0  2  0  0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   25.2039  -20.8911    0.0000 C   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  8 20  1  6
  2 21  2  0
  5 22  1  1
M  END
> <Source_Id>
C14588

> <Synonyms>
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one
 7alpha-Methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13

> <MMDid>
10339

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
    8.4700  -17.1500    0.0000 C   0  0
    8.4700  -18.5500    0.0000 C   0  0
    9.6824  -19.2500    0.0000 C   0  0
   10.8949  -18.5500    0.0000 C   0  0
   10.8949  -17.1500    0.0000 C   0  0
    9.6824  -16.4500    0.0000 C   0  0
   12.1260  -16.4390    0.0000 C   0  0
   13.3312  -17.1347    0.0000 C   0  0
   14.5135  -16.4519    0.0000 C   0  0
   15.7075  -17.1412    0.0000 C   0  0
   16.9199  -16.4412    0.0000 C   0  0
   16.9199  -15.0412    0.0000 C   0  0
   15.7260  -14.3519    0.0000 C   0  0
   14.5135  -15.0519    0.0000 C   0  0
    7.2576  -19.2500    0.0000 N   0  3
   18.1434  -14.3346    0.0000 N   0  3
    6.0621  -18.5596    0.0000 O   0  5
    7.2575  -20.6498    0.0000 O   0  0
   19.3524  -15.0325    0.0000 O   0  5
   18.1432  -12.9501    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  2 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
M  CHG  4  15   1  16   1  17  -1  19  -1
M  END
> <Source_Id>
C14589

> <Synonyms>
1,2-Bis(4-nitrophenyl)ethane
 4,4'-Dinitrodibenzyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Bis(4-nitrophenyl)ethane

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(CCc2ccc(cc2)[N+](=O)[O-])cc1

> <MMDid>
10340

> <Molecular_Formula>
C14H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.079708

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
M  END
> <Source_Id>
C14590

> <Synonyms>
Estra-1,3,5(10),6-tetraen-3,17beta-diol
 6-Dehydroestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10),6-tetraen-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C=Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
10341

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   12.8100  -17.8500    0.0000 C   0  0
   12.8100  -19.2500    0.0000 C   0  0
   14.0224  -19.9500    0.0000 C   0  0
   15.2349  -19.2500    0.0000 C   0  0
   15.2349  -17.8500    0.0000 C   0  0
   14.0224  -17.1500    0.0000 C   0  0
   16.5664  -19.6826    0.0000 C   0  0
   17.3893  -18.5500    0.0000 C   0  0
   16.5664  -17.4174    0.0000 O   0  0
   18.7600  -18.5500    0.0000 C   0  0
   19.4600  -19.7624    0.0000 C   0  0
   20.8600  -19.7624    0.0000 C   0  0
   21.5600  -18.5500    0.0000 N   0  0
   20.8600  -17.3376    0.0000 C   0  0
   19.4600  -17.3376    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
M  END
> <Source_Id>
C14591

> <Synonyms>
4-(2-Benzofuranyl)pyridine
 Pyridarone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(2-Benzofuranyl)pyridine

> <Canonical_Smiles>
o1c(cc2ccccc12)c3ccncc3

> <MMDid>
10342

> <Molecular_Formula>
C13H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.068414

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   13.3700  -10.7800    0.0000 N   0  0
   14.5824  -11.4800    0.0000 C   0  0
   12.1576  -11.4800    0.0000 N   0  3
   15.7779  -10.7896    0.0000 N   0  0
   14.5825  -12.8798    0.0000 N   0  0
   16.9653  -11.4751    0.0000 N   0  0
   18.1565  -10.7871    0.0000 O   0  0
   10.9621  -10.7896    0.0000 O   0  5
   12.1575  -12.8798    0.0000 O   0  0
   15.7780   -9.3803    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  4  6  1  0
  6  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
M  CHG  2   3   1   8  -1
M  END
> <Source_Id>
C14592

> <Synonyms>
N-Methyl-N'-nitro-N-nitrosoguanidine
 1-Methyl-3-nitro-1-nitrosoguanidine
 Methylnitronitrosoguanidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methyl-N'-nitro-N-nitrosoguanidine

> <Canonical_Smiles>
CN(N=O)C(=N)N[N+](=O)[O-]

> <MMDid>
10343

> <Molecular_Formula>
C2H5N5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.03924

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.9039  -18.8261    0.0000 C   0  0
   19.9039  -20.1861    0.0000 C   0  0
   21.0816  -20.8660    0.0000 C   0  0
   22.2593  -20.1861    0.0000 C   0  0
   22.2593  -18.8261    0.0000 C   0  0
   21.0816  -18.1462    0.0000 C   0  0
   23.4370  -20.8660    0.0000 C   0  0
   24.6147  -20.1861    0.0000 C   0  0
   24.6147  -18.8261    0.0000 C   0  0  2  0  0  0
   23.4370  -18.1462    0.0000 C   0  0  2  0  0  0
   25.7925  -18.1462    0.0000 C   0  0  1  0  0  0
   25.7925  -16.7863    0.0000 C   0  0  2  0  0  0
   24.6147  -16.1064    0.0000 C   0  0
   23.4370  -16.7863    0.0000 C   0  0
   28.1478  -18.1462    0.0000 C   0  0
   28.1478  -16.7863    0.0000 C   0  0  2  0  0  0
   26.9701  -16.1064    0.0000 C   0  0  1  0  0  0
   25.7495  -15.4265    0.0000 C   0  0
   26.9753  -14.7465    0.0000 O   0  0
   29.3460  -16.0946    0.0000 O   0  0
   18.6846  -20.8903    0.0000 O   0  0
   17.4596  -20.1836    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  6
 16 20  1  6
  2 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C14593

> <Synonyms>
Epimestrol
 3-Methoxy-17-epiestriol
 3-Methoxyestra-1,3,5(10)-triene-16alpha,17alpha-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epimestrol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@]4(C)[C@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1

> <MMDid>
10344

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0  2  0  0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  2  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 C   0  0
   27.6500  -15.7500    0.0000 O   0  0
   27.5334  -14.0717    0.0000 C   0  0
   25.1275  -14.0366    0.0000 O   0  0
   28.7248  -14.7659    0.0000 O   0  0
   18.0577  -20.8939    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 17 20  1  6
 19 21  1  0
 19 22  2  0
 21 23  1  0
  2 24  1  6
  5 25  1  1
M  END
> <Source_Id>
C14594
HMDB05972

> <Synonyms>
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one
 Tetrahydro-11-deoxycortisol
Tetrahydrodeoxycortisol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO

> <MMDid>
10345

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   23.5293  -17.0953    0.0000 N   0  0
   24.7288  -16.3897    0.0000 C   0  0
   25.9283  -17.0953    0.0000 N   0  0
   24.7288  -14.9785    0.0000 O   0  0
   27.1278  -16.3897    0.0000 C   0  0
   25.9283  -18.5064    0.0000 N   0  0
   24.7062  -19.2120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
M  END
> <Source_Id>
C14595

> <Synonyms>
Methylnitrosourea
 N-Methyl-N-nitrosourea
 NMH

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylnitrosourea

> <Canonical_Smiles>
CN(N=O)C(=O)N

> <MMDid>
10346

> <Molecular_Formula>
C2H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.038177

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   19.7798  -16.7401    0.0000 C   0  0
   19.7798  -18.1315    0.0000 C   0  0
   20.9625  -18.8272    0.0000 C   0  0
   22.1453  -18.1315    0.0000 C   0  0
   22.1453  -16.7401    0.0000 C   0  0
   20.9625  -16.0444    0.0000 C   0  0
   23.3975  -16.0444    0.0000 C   0  0
   24.5802  -16.7401    0.0000 C   0  0
   22.1453  -15.3487    0.0000 C   0  0
   24.5802  -15.3487    0.0000 O   0  0
   24.5802  -18.1315    0.0000 C   0  0
   25.7630  -18.8272    0.0000 C   0  0
   27.0152  -18.1315    0.0000 C   0  0
   27.0152  -16.7401    0.0000 C   0  0
   25.7630  -16.0444    0.0000 C   0  0
   22.1281  -13.9300    0.0000 C   0  0
   28.2247  -18.8432    0.0000 O   0  0
   29.4372  -18.1563    0.0000 C   0  0
   23.3260  -13.2189    0.0000 C   0  0
   23.3090  -11.8190    0.0000 C   0  0
   22.0881  -11.1338    0.0000 C   0  0
   20.8903  -11.8449    0.0000 C   0  0
   20.8373  -13.2448    0.0000 C   0  0
   22.1410   -9.7309    0.0000 O   0  0
   20.8339   -9.0364    0.0000 C   0  0
   30.6561  -18.8738    0.0000 C   0  0
   31.8660  -18.1890    0.0000 N   0  0
   33.0652  -18.8952    0.0000 C   0  0
   31.8779  -16.8003    0.0000 C   0  0
   33.0751  -16.1223    0.0000 C   0  0
   34.2624  -18.2176    0.0000 C   0  0
  2  3  1  0
  7  8  1  0
  3  4  2  0
  7  9  1  0
  4  5  1  0
  7 10  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  8  1  0
  5  7  1  0
  9 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 28 31  1  0
M  END
> <Source_Id>
C14596

> <Synonyms>
Ethamoxytriphetol
 4-Methoxy-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ethamoxytriphetol

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(OC)cc2)c3ccccc3

> <MMDid>
10347

> <Molecular_Formula>
C27H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.246044

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   14.8400  -18.2000    0.0000 C   0  0
   14.8400  -19.6000    0.0000 C   0  0
   16.0524  -20.3000    0.0000 C   0  0
   17.2649  -19.6000    0.0000 C   0  0
   17.2649  -18.2000    0.0000 C   0  0
   16.0524  -17.5000    0.0000 C   0  0
   18.4960  -17.4890    0.0000 C   0  0
   19.7012  -18.1847    0.0000 C   0  0
   20.8835  -17.5019    0.0000 C   0  0
   22.0775  -18.1912    0.0000 C   0  0
   23.2899  -17.4912    0.0000 C   0  0
   23.2899  -16.0912    0.0000 C   0  0
   22.0960  -15.4019    0.0000 C   0  0
   20.8835  -16.1019    0.0000 C   0  0
   13.6276  -20.3000    0.0000 O   0  0
   24.5134  -15.3846    0.0000 O   0  0
   25.7224  -16.0825    0.0000 C   0  0
   12.4321  -19.6096    0.0000 C   0  0
   19.7016  -19.5996    0.0000 C   0  0
   19.6700  -21.0000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  2 15  1  0
 12 16  1  0
 16 17  1  0
 15 18  1  0
  8 19  1  0
 19 20  3  0
M  END
> <Source_Id>
C14597

> <Synonyms>
2,3-Bis(p-methoxyphenyl)acrylonitrile
 2,3-Di(4-methoxyphenyl)acrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Bis(p-methoxyphenyl)acrylonitrile

> <Canonical_Smiles>
COc1ccc(\C=C(/C#N)\c2ccc(OC)cc2)cc1

> <MMDid>
10348

> <Molecular_Formula>
C17H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.110279

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0  2  0  0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  2  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 C   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
   21.6100  -16.0958    0.0000 O   0  0
   27.6500  -15.7500    0.0000 O   0  0
   27.5334  -14.0717    0.0000 C   0  0
   25.1275  -14.0366    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  6
  5 21  1  1
 14 22  2  0
 17 23  1  6
 19 24  1  0
 19 25  2  0
M  END
> <Source_Id>
C14598

> <Synonyms>
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione
 17alpha-Hydroxy-11-ketopregnanolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
10349

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   23.4198  -17.0731    0.0000 C   0  0
   23.4315  -18.4577    0.0000 C   0  0
   22.1814  -16.3370    0.0000 C   0  0
   24.6991  -16.3255    0.0000 C   0  0
   22.2282  -19.1704    0.0000 C   0  0
   22.1755  -14.9526    0.0000 C   0  0
   20.9779  -17.0440    0.0000 C   0  0
   24.6993  -14.9877    0.0000 C   0  0
   25.9143  -17.0614    0.0000 C   0  0
   21.0189  -18.4810    0.0000 C   0  0
   22.2456  -20.5490    0.0000 C   0  0
   20.9605  -14.2575    0.0000 C   0  0
   19.7512  -16.3780    0.0000 C   0  0
   25.8791  -14.2516    0.0000 C   0  0
   27.0942  -16.3957    0.0000 C   0  0
   19.8214  -19.1820    0.0000 C   0  0
   21.0481  -21.2615    0.0000 C   0  0
   19.7570  -14.9643    0.0000 C   0  0
   27.1117  -14.9585    0.0000 C   0  0
   19.8271  -20.5781    0.0000 C   0  0
   24.6744  -19.1589    0.0000 C   0  0
   25.8300  -19.8800    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 14 19  1  0
 16 20  2  0
 13 18  2  0
 15 19  2  0
 17 20  1  0
  2 21  1  0
 21 22  3  0
M  END
> <Source_Id>
C14599

> <Synonyms>
2,3,3-Triphenylacrylonitrile
 Triphenylcyanoethylene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,3-Triphenylacrylonitrile

> <Canonical_Smiles>
N#CC(=C(c1ccccc1)c2ccccc2)c3ccccc3

> <MMDid>
10350

> <Molecular_Formula>
C21H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.120449

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0  2  0  0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   28.7209  -16.0973    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 16 20  1  6
  2 21  2  0
  5 22  1  1
M  END
> <Source_Id>
C14600

> <Synonyms>
16alpha-Hydroxytestosterone
 16alpha,17beta-Dihydroxy-4-androsten-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Hydroxytestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O

> <MMDid>
10351

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   15.8200  -16.7300    0.0000 O   0  0
   17.0324  -17.4300    0.0000 C   0  0
   14.6076  -17.4300    0.0000 C   0  0
   18.2279  -16.7396    0.0000 C   0  0
   17.0325  -18.8298    0.0000 O   0  0
   19.4153  -17.4251    0.0000 O   0  0
   20.6065  -16.7371    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  2  0
  4  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C14601

> <Synonyms>
Methyl methoxyacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl methoxyacetate

> <Canonical_Smiles>
COCC(=O)OC

> <MMDid>
10352

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   35.7751  -18.2289    0.0000 C   0  0
   35.7751  -19.6366    0.0000 C   0  0
   34.5529  -17.5313    0.0000 C   0  0
   34.5529  -20.3470    0.0000 C   0  0
   36.9781  -20.3277    0.0000 N   0  0
   33.3498  -18.2289    0.0000 C   0  0
   34.5464  -16.1429    0.0000 O   0  0
   33.3498  -19.6366    0.0000 C   0  0
   38.1871  -19.6261    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C14602
3-HYDROXYAMINOPHENOL

> <Synonyms>
3-Hydroxyaminophenol
 3-Hydroxylaminophenol
3-hydroxyaminophenol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyaminophenol

> <Canonical_Smiles>
ONc1cccc(O)c1

> <MMDid>
10353

> <Molecular_Formula>
C6H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.047679

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   27.5334  -14.0718    0.0000 C   0  0
   28.7248  -14.7659    0.0000 C   0  0
   27.5390  -12.6703    0.0000 O   0  0
   29.9195  -14.0824    0.0000 C   0  0
   31.1017  -14.7712    0.0000 C   0  0
   31.2422  -16.1606    0.0000 C   0  0
   32.6070  -16.4564    0.0000 C   0  0
   33.3100  -15.2498    0.0000 C   0  0
   32.3798  -14.2083    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
M  END
> <Source_Id>
C14603

> <Synonyms>
17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate
 19-Nortestosterone cyclopentylpropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC5CCCC5

> <MMDid>
10354

> <Molecular_Formula>
C26H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.282095

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   35.1512  -18.2320    0.0000 C   0  0
   35.1512  -19.6399    0.0000 C   0  0
   33.9288  -17.5343    0.0000 C   0  0
   33.9288  -20.3505    0.0000 C   0  0
   36.3544  -20.3312    0.0000 N   0  0
   32.7255  -18.2320    0.0000 C   0  0
   33.9223  -16.1456    0.0000 O   0  0
   32.7255  -19.6399    0.0000 C   0  0
   33.9500  -21.8400    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  6  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C14604
AMINOHYDROQUINONE

> <Synonyms>
Aminohydroquinone
aminohydroquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Aminohydroquinone

> <Canonical_Smiles>
Nc1cc(O)ccc1O

> <MMDid>
10355

> <Molecular_Formula>
C6H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.047679

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0  1  0  0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  1  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   18.0449  -18.1175    0.0000 C   0  0
   21.6300  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  1 21  1  6
  5 22  1  1
M  END
> <Source_Id>
C14605

> <Synonyms>
Metholone
 Dromostanolone
 17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Metholone

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O

> <MMDid>
10356

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0  2  0  0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  1  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0  2  0  0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   21.6100  -16.0958    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
 14 20  1  1
  2 21  1  6
  5 22  1  1
M  END
> <Source_Id>
C14606
HMDB02984

> <Synonyms>
3alpha,11beta-Dihydroxy-5alpha-androstane-17-one
 11beta-Hydroxyandrosterone
11-Hydroxyandrosterone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,11beta-Dihydroxy-5alpha-androstane-17-one

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
10357

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910582D

 32 35  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 O   0  0
   18.0577  -20.8938    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
   27.5334  -14.0718    0.0000 C   0  0
   28.7248  -14.7659    0.0000 C   0  0
   27.5390  -12.6703    0.0000 O   0  0
   29.9195  -14.0824    0.0000 C   0  0
   31.1017  -14.7712    0.0000 C   0  0
   32.3010  -14.0850    0.0000 C   0  0
   33.4810  -14.7724    0.0000 C   0  0
   34.6813  -14.0855    0.0000 C   0  0
   35.8609  -14.7726    0.0000 C   0  0
   37.0613  -14.0855    0.0000 C   0  0
   38.2410  -14.7726    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  5 21  1  1
 19 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source_Id>
C14607

> <Synonyms>
Testosterone decanoate
 17beta-Hydroxyandrost-4-en-3-one decanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Testosterone decanoate

> <Canonical_Smiles>
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10358

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0  2  0  0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  2  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0  2  0  0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 C   0  0
   18.0577  -20.8939    0.0000 O   0  0
   22.8110  -22.2600    0.0000 O   0  0
   27.5334  -14.0717    0.0000 C   0  0
   25.1275  -14.0366    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  6
  7 21  1  6
 19 22  1  0
 19 23  2  0
  5 24  1  1
M  END
> <Source_Id>
C14608

> <Synonyms>
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one
 6alpha-Hydroxypregnanolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10359

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   19.2772  -18.8293    0.0000 C   0  0
   19.2772  -20.1895    0.0000 C   0  0  2  0  0  0
   20.4551  -20.8695    0.0000 C   0  0
   21.6330  -20.1895    0.0000 C   0  0  2  0  0  0
   21.6330  -18.8293    0.0000 C   0  0  2  0  0  0
   20.4551  -18.1493    0.0000 C   0  0
   22.8109  -20.8695    0.0000 C   0  0
   23.9888  -20.1895    0.0000 C   0  0
   23.9888  -18.8293    0.0000 C   0  0  2  0  0  0
   22.8109  -18.1493    0.0000 C   0  0  2  0  0  0
   25.1668  -18.1493    0.0000 C   0  0  1  0  0  0
   25.1668  -16.7891    0.0000 C   0  0  2  0  0  0
   23.9888  -16.1091    0.0000 C   0  0
   22.8109  -16.7891    0.0000 C   0  0
   27.5225  -18.1493    0.0000 C   0  0
   27.5225  -16.7891    0.0000 C   0  0
   26.3446  -16.1091    0.0000 C   0  0  2  0  0  0
   25.1938  -15.4291    0.0000 C   0  0
   26.3498  -14.7490    0.0000 C   0  0
   18.0577  -20.8938    0.0000 O   0  0
   27.6500  -15.7500    0.0000 O   0  0
   21.6300  -17.4300    0.0000 C   0  0
   27.5334  -14.0718    0.0000 C   0  0
   25.1275  -14.0366    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  6
 17 21  1  6
  5 22  1  1
 19 23  1  0
 19 24  2  0
M  END
> <Source_Id>
C14609

> <Synonyms>
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one
 17alpha-Hydroxypregnanolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10360

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

 10 10  0  0  1  0            999 V2000
   15.5824  -16.2517    0.0000 C   0  0  1  0  0  0
   16.0136  -17.5836    0.0000 C   0  0
   17.4136  -17.5851    0.0000 C   0  0
   17.8477  -16.2541    0.0000 C   0  0
   16.7159  -15.4300    0.0000 O   0  0
   19.1945  -15.8181    0.0000 O   0  0
   14.2514  -15.8177    0.0000 C   0  0
   13.9637  -14.4562    0.0000 C   0  0
   12.6131  -14.0148    0.0000 O   0  0
   14.9701  -13.5528    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  1  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Source_Id>
C14610

> <Synonyms>
(S)-5-Oxo-2,5-dihydrofuran-2-acetate
 (+)-Muconolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-5-Oxo-2,5-dihydrofuran-2-acetate

> <Canonical_Smiles>
OC(=O)C[C@@H]1OC(=O)C=C1

> <MMDid>
10361

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    9.8700  -18.1300    0.0000 C   0  0
    9.8700  -19.5300    0.0000 C   0  0
   11.0824  -20.2300    0.0000 C   0  0
   12.2949  -19.5300    0.0000 C   0  0
   12.2949  -18.1300    0.0000 C   0  0
   11.0824  -17.4300    0.0000 C   0  0
   13.5260  -17.4190    0.0000 C   0  0
   14.7312  -18.1147    0.0000 C   0  0
   14.7316  -19.5296    0.0000 C   0  0
   15.9442  -20.2293    0.0000 C   0  0
   17.1565  -19.5289    0.0000 C   0  0
   17.1560  -18.1139    0.0000 C   0  0
   15.9434  -17.4143    0.0000 C   0  0
   13.5257  -16.0301    0.0000 Cl  0  0
   15.9432  -16.0301    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14611

> <Synonyms>
1-Chloro-2-(chlorophenylmethyl)benzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Chloro-2-(chlorophenylmethyl)benzene

> <Canonical_Smiles>
ClC(c1ccccc1)c2ccccc2Cl

> <MMDid>
10362

> <Molecular_Formula>
C13H10Cl2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.01595542

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   18.9000  -13.0200    0.0000 C   0  0
   20.1124  -13.7200    0.0000 C   0  0
   17.6876  -13.7200    0.0000 C   0  0
   16.4921  -13.0296    0.0000 C   0  0
   15.2796  -13.7295    0.0000 C   0  0
   15.2794  -15.1295    0.0000 C   0  0
   16.4749  -15.8199    0.0000 C   0  0
   17.6874  -15.1200    0.0000 C   0  0
   20.1124  -15.1198    0.0000 C   0  0
   21.3248  -15.8198    0.0000 C   0  0
   22.5373  -15.1199    0.0000 C   0  0
   22.5373  -13.7200    0.0000 C   0  0
   21.3248  -13.0200    0.0000 C   0  0
   14.0566  -15.8354    0.0000 O   0  0
   23.7518  -15.8211    0.0000 O   0  0
   16.4748  -17.2198    0.0000 O   0  0
   15.2437  -17.9306    0.0000 C   0  0
   23.7518  -13.0188    0.0000 O   0  0
   24.9483  -13.7098    0.0000 C   0  0
   18.9000  -11.6200    0.0000 C   0  0
   20.1124  -10.9200    0.0000 C   0  0
   20.1124   -9.5200    0.0000 C   0  0
   18.9000   -8.8200    0.0000 C   0  0
   17.6876   -9.5200    0.0000 C   0  0
   17.6876  -10.9200    0.0000 C   0  0
   18.9000   -7.4200    0.0000 O   0  0
   16.4921   -8.8296    0.0000 O   0  0
   15.3047   -9.5151    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  2  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
  6 14  1  0
 11 15  1  0
  7 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
  1 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
M  END
> <Source_Id>
C14612

> <Synonyms>
Rubrophen
 4-[Bis(4-hydroxy-3-methoxyphenyl)methylene]-2-methoxy-2,5- cyclohexadien-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rubrophen

> <Canonical_Smiles>
COC1=CC(=C(c2ccc(O)c(OC)c2)c3ccc(O)c(OC)c3)C=CC1=O

> <MMDid>
10363

> <Molecular_Formula>
C22H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.12599

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   19.7611  -22.6560    0.0000 C   0  0
   19.7611  -24.0571    0.0000 C   0  0
   20.9713  -24.7541    0.0000 C   0  0
   20.9713  -21.9520    0.0000 C   0  0
   22.1814  -22.6560    0.0000 C   0  0
   22.1755  -24.0571    0.0000 C   0  0
   23.3866  -24.7591    0.0000 C   0  0
   24.6739  -24.0674    0.0000 C   0  0
   24.6100  -22.6663    0.0000 C   0  0
   23.3986  -21.9572    0.0000 C   0  0
   25.8159  -21.9520    0.0000 C   0  0
   18.5232  -24.7724    0.0000 O   0  0
   27.0589  -22.6507    0.0000 C   0  0
   28.2727  -21.9309    0.0000 C   0  0
   29.4898  -22.6146    0.0000 O   0  0
   28.2560  -20.5102    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  2 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C14613

> <Synonyms>
Allenolic acid
 6-Hydroxy-2-naphthalenepropanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allenolic acid

> <Canonical_Smiles>
OC(=O)CCc1ccc2cc(O)ccc2c1

> <MMDid>
10364

> <Molecular_Formula>
C13H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.078645

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   26.6000  -21.0700    0.0000 C   0  0
   27.8600  -21.7700    0.0000 C   0  0
   26.6000  -19.6700    0.0000 S   0  0
   25.4100  -21.7700    0.0000 N   0  0
   27.8600  -23.1700    0.0000 C   0  0
   29.1200  -21.3500    0.0000 N   0  0
   25.4100  -23.1700    0.0000 C   0  0
   29.1900  -23.5900    0.0000 N   0  0
   26.6000  -23.8700    0.0000 N   0  0
   29.9600  -22.4700    0.0000 C   0  0
   27.8153  -18.9749    0.0000 C   0  0
   27.8211  -17.5703    0.0000 C   0  0
   29.0129  -16.8885    0.0000 C   0  0
   28.9490  -15.4705    0.0000 C   0  0
   30.1508  -14.7023    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7  9  2  0
  8 10  2  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C14614

> <Synonyms>
6-(Pentylthio)purine
 6-Amylmercaptopurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(Pentylthio)purine

> <Canonical_Smiles>
CCCCCSc1ncnc2nc[nH]c12

> <MMDid>
10365

> <Molecular_Formula>
C10H14N4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.093917

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.6472  -24.4292    0.0000 C   0  0
   18.6472  -25.7894    0.0000 C   0  0
   19.8251  -26.4694    0.0000 C   0  0
   21.0030  -25.7894    0.0000 C   0  0
   21.0030  -24.4292    0.0000 C   0  0  2  0  0  0
   19.8251  -23.7492    0.0000 C   0  0
   22.1809  -26.4694    0.0000 C   0  0
   23.3588  -25.7894    0.0000 C   0  0
   23.3588  -24.4292    0.0000 C   0  0  2  0  0  0
   22.1809  -23.7492    0.0000 C   0  0  2  0  0  0
   24.5367  -23.7492    0.0000 C   0  0  1  0  0  0
   24.5367  -22.3891    0.0000 C   0  0  2  0  0  0
   23.3588  -21.7091    0.0000 C   0  0
   22.1809  -22.3891    0.0000 C   0  0
   26.8924  -23.7492    0.0000 C   0  0
   26.8924  -22.3891    0.0000 C   0  0
   25.7145  -21.7091    0.0000 C   0  0  2  0  0  0
   24.5637  -21.0291    0.0000 C   0  0
   25.7197  -20.3490    0.0000 O   0  0
   27.0200  -21.3500    0.0000 C   0  0
   17.4277  -26.4938    0.0000 O   0  0
   20.9800  -21.6958    0.0000 O   0  0
   21.0000  -23.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 17 20  1  6
  2 21  2  0
 14 22  2  0
  5 23  1  1
M  END
> <Source_Id>
C14615

> <Synonyms>
17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
10366

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   18.6472  -24.4292    0.0000 C   0  0
   18.6472  -25.7894    0.0000 C   0  0  2  0  0  0
   19.8251  -26.4694    0.0000 C   0  0
   21.0030  -25.7894    0.0000 C   0  0  2  0  0  0
   21.0030  -24.4292    0.0000 C   0  0  2  0  0  0
   19.8251  -23.7492    0.0000 C   0  0
   22.1809  -26.4694    0.0000 C   0  0
   23.3588  -25.7894    0.0000 C   0  0
   23.3588  -24.4292    0.0000 C   0  0  2  0  0  0
   22.1809  -23.7492    0.0000 C   0  0  2  0  0  0
   24.5367  -23.7492    0.0000 C   0  0  1  0  0  0
   24.5367  -22.3891    0.0000 C   0  0  2  0  0  0
   23.3588  -21.7091    0.0000 C   0  0
   22.1809  -22.3891    0.0000 C   0  0  2  0  0  0
   26.8924  -23.7492    0.0000 C   0  0
   26.8924  -22.3891    0.0000 C   0  0
   25.7145  -21.7091    0.0000 C   0  0  2  0  0  0
   22.1835  -25.1093    0.0000 F   0  0
   24.5637  -21.0291    0.0000 C   0  0
   25.7197  -20.3490    0.0000 O   0  0
   17.4277  -26.4938    0.0000 O   0  0
   20.9800  -21.6958    0.0000 O   0  0
   27.0200  -21.3500    0.0000 C   0  0
   21.0000  -23.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
  2 21  1  6
 14 22  1  1
 17 23  1  6
  5 24  1  1
M  END
> <Source_Id>
C14616

> <Synonyms>
(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol
 9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
10367

> <Molecular_Formula>
C20H33FO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.2413732

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   24.1500  -22.5400    0.0000 C   0  0
   25.3400  -23.2400    0.0000 N   0  0
   24.1500  -21.1400    0.0000 C   0  0
   22.8900  -23.2400    0.0000 C   0  0
   26.5300  -22.5400    0.0000 N   0  0
   22.8900  -20.4400    0.0000 C   0  0
   21.7000  -22.5400    0.0000 C   0  0
   27.7200  -23.3100    0.0000 C   0  0
   21.7000  -21.1400    0.0000 C   0  0
   28.9800  -22.6100    0.0000 C   0  0
   27.7200  -24.7100    0.0000 C   0  0
   30.1700  -23.3800    0.0000 C   0  0
   28.9800  -21.2100    0.0000 N   0  0
   28.9100  -25.4800    0.0000 C   0  0
   30.1700  -24.7800    0.0000 C   0  0
   31.3600  -25.4800    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
 15 16  1  0
  7  9  2  0
 14 15  1  0
M  END
> <Source_Id>
C14617

> <Synonyms>
Chrysoidine free base
 Grasan Chrysoidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chrysoidine free base

> <Canonical_Smiles>
Nc1ccc(N=Nc2ccccc2)c(N)c1

> <MMDid>
10368

> <Molecular_Formula>
C12H12N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.106196

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   16.6673  -19.6648    0.0000 C   0  0
   16.6673  -21.0287    0.0000 C   0  0
   17.8484  -21.7105    0.0000 C   0  0
   19.0294  -21.0287    0.0000 C   0  0
   19.0294  -19.6648    0.0000 C   0  0  2  0  0  0
   17.8484  -18.9830    0.0000 C   0  0
   20.2105  -21.7105    0.0000 C   0  0  2  0  0  0
   21.3915  -21.0287    0.0000 C   0  0
   21.3915  -19.6648    0.0000 C   0  0  2  0  0  0
   20.2105  -18.9830    0.0000 C   0  0  2  0  0  0
   22.5726  -18.9830    0.0000 C   0  0  1  0  0  0
   22.5726  -17.6192    0.0000 C   0  0  2  0  0  0
   21.3915  -16.9374    0.0000 C   0  0
   20.2105  -17.6192    0.0000 C   0  0  2  0  0  0
   24.9346  -18.9830    0.0000 C   0  0
   24.9346  -17.6192    0.0000 C   0  0
   23.7536  -16.9374    0.0000 C   0  0  2  0  0  0
   22.4597  -16.2556    0.0000 C   0  0
   23.7588  -15.5737    0.0000 C   0  0
   20.2196  -23.1048    0.0000 F   0  0
   15.4445  -21.7350    0.0000 O   0  0
   24.9457  -14.8945    0.0000 C   0  0
   22.5333  -14.8593    0.0000 O   0  0
   19.0264  -16.9283    0.0000 O   0  0
   25.0626  -16.5774    0.0000 O   0  0
   26.1403  -15.5906    0.0000 O   0  0
   19.0264  -18.2619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  7 20  1  6
  2 21  2  0
 19 22  1  0
 19 23  2  0
 14 24  1  1
 17 25  1  6
 22 26  1  0
  5 27  1  1
M  END
> <Source_Id>
C14618

> <Synonyms>
6alpha-Fluoroprednisolone
 Fluprednisolone
 6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoroprednisolone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
10369

> <Molecular_Formula>
C21H27FO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.1842532

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   20.0200  -19.4600    0.0000 C   0  0
   20.0200  -20.8600    0.0000 C   0  0
   21.2324  -21.5600    0.0000 C   0  0
   22.4449  -20.8600    0.0000 C   0  0
   22.4449  -19.4600    0.0000 C   0  0
   21.2324  -18.7600    0.0000 C   0  0
   23.6760  -18.7490    0.0000 Cl  0  0
   21.2324  -17.3602    0.0000 N   0  0
   22.4280  -16.6698    0.0000 C   0  0
   23.6152  -17.3552    0.0000 C   0  0
   22.4282  -15.2603    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C14619

> <Synonyms>
o-Chloroacetanilide
 2'-Chloroacetanilide
 N-(2-Chlorophenyl)acetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
o-Chloroacetanilide

> <Canonical_Smiles>
CC(=O)Nc1ccccc1Cl

> <MMDid>
10370

> <Molecular_Formula>
C8H8ClNO

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.02944171

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
    9.3800  -19.7400    0.0000 C   0  0
    9.3800  -21.1400    0.0000 C   0  0
   10.5924  -21.8400    0.0000 C   0  0
   11.8049  -21.1400    0.0000 C   0  0
   11.8049  -19.7400    0.0000 C   0  0
   10.5924  -19.0400    0.0000 C   0  0
   13.0173  -21.8400    0.0000 C   0  0
   14.2297  -21.1400    0.0000 O   0  0
   14.2297  -19.7400    0.0000 C   0  0
   13.0173  -19.0400    0.0000 C   0  0
   15.4422  -19.0400    0.0000 C   0  0
   15.4422  -17.6400    0.0000 C   0  0
   14.2297  -16.9400    0.0000 C   0  0
   13.0173  -17.6400    0.0000 C   0  0
   14.2297  -15.5401    0.0000 N   0  0
   15.4274  -14.8486    0.0000 C   0  0
   16.6155  -15.5347    0.0000 C   0  0
   15.4275  -13.4403    0.0000 O   0  0
   13.0173  -23.2400    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  2  0
M  END
> <Source_Id>
C14620

> <Synonyms>
2-Acetamido-6H-dibenzo[b,d]pyran-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Acetamido-6H-dibenzo[b,d]pyran-6-one

> <Canonical_Smiles>
CC(=O)Nc1ccc2OC(=O)c3ccccc3c2c1

> <MMDid>
10371

> <Molecular_Formula>
C15H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.073894

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   18.6472  -24.4292    0.0000 C   0  0
   18.6472  -25.7894    0.0000 C   0  0
   19.8251  -26.4694    0.0000 C   0  0
   21.0030  -25.7894    0.0000 C   0  0
   21.0030  -24.4292    0.0000 C   0  0  2  0  0  0
   19.8251  -23.7492    0.0000 C   0  0
   22.1809  -26.4694    0.0000 C   0  0
   23.3588  -25.7894    0.0000 C   0  0
   23.3588  -24.4292    0.0000 C   0  0  2  0  0  0
   22.1809  -23.7492    0.0000 C   0  0  2  0  0  0
   24.5367  -23.7492    0.0000 C   0  0  1  0  0  0
   24.5367  -22.3891    0.0000 C   0  0  2  0  0  0
   23.3588  -21.7091    0.0000 C   0  0
   22.1809  -22.3891    0.0000 C   0  0
   26.8924  -23.7492    0.0000 C   0  0
   26.8924  -22.3891    0.0000 C   0  0
   25.7145  -21.7091    0.0000 C   0  0  2  0  0  0
   22.1835  -25.1093    0.0000 F   0  0
   24.5637  -21.0291    0.0000 C   0  0
   25.7197  -20.3490    0.0000 O   0  0
   21.0000  -23.0300    0.0000 C   0  0
   17.4277  -26.4938    0.0000 O   0  0
   27.0200  -21.3500    0.0000 C   0  0
   20.9800  -21.6958    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
  2 22  2  0
 17 23  1  6
 14 24  2  0
M  END
> <Source_Id>
C14621

> <Synonyms>
9-Fluoro-17-methyl-11-oxotestosterone
 9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-17-methyl-11-oxotestosterone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C

> <MMDid>
10372

> <Molecular_Formula>
C20H27FO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1944232

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   28.2064  -21.0075    0.0000 C   0  0
   28.2064  -22.4108    0.0000 C   0  0
   29.4216  -23.1124    0.0000 C   0  0
   30.6370  -22.4108    0.0000 C   0  0
   30.6370  -21.0075    0.0000 C   0  0
   29.4216  -20.3059    0.0000 C   0  0
   26.9912  -20.3059    0.0000 C   0  0
   25.7929  -20.9979    0.0000 C   0  0
   24.6027  -20.3108    0.0000 C   0  0
   24.6026  -18.9028    0.0000 C   0  0
   23.3873  -18.2013    0.0000 C   0  0
   22.1720  -18.9030    0.0000 C   0  0
   22.1722  -20.3110    0.0000 C   0  0
   23.3876  -21.0125    0.0000 C   0  0
   20.9567  -18.2016    0.0000 N   0  3
   19.7590  -18.8934    0.0000 O   0  0
   20.9565  -16.7979    0.0000 O   0  5
   31.8617  -23.1182    0.0000 O   0  0
   33.0732  -22.4190    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
M  CHG  2  15   1  17  -1
M  END
> <Source_Id>
C14622

> <Synonyms>
(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene
 (E)-Methoxy-4'-nitrostilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene

> <Canonical_Smiles>
COc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1

> <MMDid>
10373

> <Molecular_Formula>
C15H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.089544

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   25.2601  -21.1176    0.0000 C   0  0
   26.5229  -21.8192    0.0000 C   0  0
   25.2601  -19.7144    0.0000 S   0  0
   24.0674  -21.8192    0.0000 N   0  0
   26.5229  -23.2223    0.0000 C   0  0
   27.7858  -21.3982    0.0000 N   0  0
   24.0674  -23.2223    0.0000 C   0  0
   27.8559  -23.6433    0.0000 N   0  0
   25.2601  -23.9239    0.0000 N   0  0
   28.6276  -22.5207    0.0000 C   0  0
   26.4781  -19.0177    0.0000 C   0  0
   26.4839  -17.6100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7  9  2  0
  8 10  2  0
  3 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C14623

> <Synonyms>
6-(Ethylthio)purine
 6-Ethylmercaptopurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(Ethylthio)purine

> <Canonical_Smiles>
CCSc1ncnc2nc[nH]c12

> <MMDid>
10374

> <Molecular_Formula>
C7H8N4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.046967

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   18.6472  -24.4292    0.0000 C   0  0
   18.6472  -25.7894    0.0000 C   0  0  2  0  0  0
   19.8251  -26.4694    0.0000 C   0  0
   21.0030  -25.7894    0.0000 C   0  0  1  0  0  0
   21.0030  -24.4292    0.0000 C   0  0  2  0  0  0
   19.8251  -23.7492    0.0000 C   0  0
   22.1809  -26.4694    0.0000 C   0  0
   23.3588  -25.7894    0.0000 C   0  0
   23.3588  -24.4292    0.0000 C   0  0  2  0  0  0
   22.1809  -23.7492    0.0000 C   0  0  2  0  0  0
   24.5367  -23.7492    0.0000 C   0  0  1  0  0  0
   24.5367  -22.3891    0.0000 C   0  0  2  0  0  0
   23.3588  -21.7091    0.0000 C   0  0
   22.1809  -22.3891    0.0000 C   0  0
   26.8924  -23.7492    0.0000 C   0  0
   26.8924  -22.3891    0.0000 C   0  0
   25.7145  -21.7091    0.0000 C   0  0  2  0  0  0
   24.5637  -21.0291    0.0000 C   0  0
   25.7197  -20.3490    0.0000 O   0  0
   17.4277  -26.4938    0.0000 O   0  0
   21.0000  -23.0300    0.0000 C   0  0
   26.9034  -19.6717    0.0000 C   0  0
   28.0948  -20.3659    0.0000 C   0  0
   29.2895  -19.6823    0.0000 C   0  0
   16.2024  -25.7870    0.0000 C   0  0
   14.9784  -26.4949    0.0000 C   0  0
   13.7517  -25.7882    0.0000 C   0  0
   16.2022  -24.3604    0.0000 O   0  0
   26.9090  -18.2703    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  6
  5 21  1  1
 19 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 22 29  2  0
M  END
> <Source_Id>
C14624

> <Synonyms>
Androstane-3,17-diol dipropionate
 5alpha-Androstane-3alpha,17beta-diol dipropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androstane-3,17-diol dipropionate

> <Canonical_Smiles>
CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@H]23)C1

> <MMDid>
10375

> <Molecular_Formula>
C25H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.29266

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   18.6472  -24.4292    0.0000 C   0  0
   18.6472  -25.7894    0.0000 C   0  0
   19.8251  -26.4694    0.0000 C   0  0
   21.0030  -25.7894    0.0000 C   0  0
   21.0030  -24.4292    0.0000 C   0  0  2  0  0  0
   19.8251  -23.7492    0.0000 C   0  0
   22.1809  -26.4694    0.0000 C   0  0  2  0  0  0
   23.3588  -25.7894    0.0000 C   0  0
   23.3588  -24.4292    0.0000 C   0  0  2  0  0  0
   22.1809  -23.7492    0.0000 C   0  0  2  0  0  0
   24.5367  -23.7492    0.0000 C   0  0  1  0  0  0
   24.5367  -22.3891    0.0000 C   0  0  2  0  0  0
   23.3588  -21.7091    0.0000 C   0  0
   22.1809  -22.3891    0.0000 C   0  0  2  0  0  0
   26.8924  -23.7492    0.0000 C   0  0
   26.8924  -22.3891    0.0000 C   0  0
   25.7145  -21.7091    0.0000 C   0  0  2  0  0  0
   22.1835  -25.1093    0.0000 F   0  0
   24.5637  -21.0291    0.0000 C   0  0
   25.7197  -20.3490    0.0000 C   0  0
   20.9800  -21.6958    0.0000 O   0  0
   26.9034  -19.6717    0.0000 C   0  0
   21.0000  -23.0300    0.0000 C   0  0
   27.0200  -21.3500    0.0000 O   0  0
   22.1900  -27.8600    0.0000 C   0  0
   17.4277  -26.4938    0.0000 O   0  0
   24.4975  -19.6366    0.0000 O   0  0
   28.0948  -20.3659    0.0000 O   0  0
   29.2895  -19.6823    0.0000 C   0  0
   30.4718  -20.3712    0.0000 C   0  0
   29.2953  -18.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
 14 21  1  1
 20 22  1  0
  5 23  1  1
 17 24  1  6
  7 25  1  6
  2 26  2  0
 20 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source_Id>
C14625

> <Synonyms>
9alpha-Fluoro-6alpha-methylprednisolone 21-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-6alpha-methylprednisolone 21-acetate

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
10376

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   16.1391  -24.7952    0.0000 C   0  0
   16.1391  -26.2000    0.0000 C   0  0
   17.3556  -26.9023    0.0000 C   0  0
   18.5721  -26.2000    0.0000 C   0  0
   18.5721  -24.7952    0.0000 C   0  0
   17.3556  -24.0929    0.0000 C   0  0
   19.8074  -24.0819    0.0000 N   0  0
   21.0166  -24.7799    0.0000 N   0  0
   22.2029  -24.0948    0.0000 C   0  0
   23.4009  -24.7864    0.0000 C   0  0
   24.6174  -24.0841    0.0000 C   0  0
   24.6174  -22.6794    0.0000 C   0  0
   23.4195  -21.9877    0.0000 C   0  0
   22.2029  -22.6901    0.0000 C   0  0
   17.3556  -22.6884    0.0000 C   0  0
   16.1222  -21.9761    0.0000 O   0  0
   18.5552  -21.9957    0.0000 O   0  0
   23.4011  -26.1997    0.0000 C   0  0
   25.8450  -21.9704    0.0000 N   0  0
   27.0581  -22.6706    0.0000 C   0  0
   25.8447  -20.5812    0.0000 C   0  0
   24.6182  -19.8733    0.0000 C   0  0
   27.0580  -24.0796    0.0000 C   0  0
   28.2944  -24.7937    0.0000 Cl  0  0
   24.6180  -18.4802    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 10 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C14626

> <Synonyms>
2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene
 Azo-mustard
 CB 1414

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene

> <Canonical_Smiles>
Cc1cc(ccc1N=Nc2ccccc2C(=O)O)N(CCCl)CCCl

> <MMDid>
10377

> <Molecular_Formula>
C18H19Cl2N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.08543242

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   27.0137  -21.6793    0.0000 O   0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 O   0  0
   23.4500  -19.6000    0.0000 C   0  0
   19.8777  -23.0638    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 11 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
  2 22  2  0
M  END
> <Source_Id>
C14627

> <Synonyms>
14alpha,17beta-Dihydroxyandrost-4-en-3-one
 14-Hydroxytestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14alpha,17beta-Dihydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@@H](O)CC[C@@]34O

> <MMDid>
10378

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0  1  0  0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 O   0  0
   19.8777  -23.0638    0.0000 O   0  0
   23.4500  -19.6000    0.0000 C   0  0
   19.8649  -20.2875    0.0000 C   0  0
   18.6584  -20.9839    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  2  0
  5 21  1  1
  1 22  2  0
 22 23  1  0
M  END
> <Source_Id>
C14628

> <Synonyms>
4,5alpha-Dihydro-2-(hydroxymethylene)testosterone
 17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5alpha-Dihydro-2-(hydroxymethylene)testosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(=C/O)\C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10379

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0  2  0  0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0  2  0  0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   24.6335  -21.6793    0.0000 F   0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 C   0  0
   29.3534  -16.2417    0.0000 C   0  0
   23.4500  -19.6000    0.0000 C   0  0
   23.4300  -18.2658    0.0000 O   0  0
   24.6400  -24.4300    0.0000 C   0  0
   19.8777  -23.0638    0.0000 O   0  0
   26.9474  -16.2066    0.0000 O   0  0
   29.3300  -17.5700    0.0000 O   0  0
   30.5582  -18.2420    0.0000 C   0  0
   31.7643  -17.5077    0.0000 C   0  0
   30.5906  -19.6700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
 20 21  1  0
  5 22  1  1
 14 23  1  1
  7 24  1  6
  2 25  2  0
 20 26  2  0
 17 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C14629

> <Synonyms>
Fluorometholone 17-acetate
 9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione 17-acetate
 6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluorometholone 17-acetate

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
10380

> <Molecular_Formula>
C24H31FO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.2155532

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0  2  0  0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0  2  0  0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   24.6335  -21.6793    0.0000 F   0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 C   0  0
   23.4300  -18.2658    0.0000 O   0  0
   24.6309  -24.4300    0.0000 C   0  0
   19.8777  -23.0638    0.0000 O   0  0
   29.3534  -16.2417    0.0000 C   0  0
   26.9475  -16.2066    0.0000 O   0  0
   23.4500  -19.6000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
 14 21  1  1
  7 22  1  6
  2 23  2  0
 20 24  1  0
 20 25  2  0
  5 26  1  1
M  END
> <Source_Id>
C14630

> <Synonyms>
9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10381

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0  1  0  0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0  2  0  0  0
   28.1645  -18.2791    0.0000 C   0  0
   27.0137  -17.5991    0.0000 C   0  0
   19.8777  -23.0638    0.0000 O   0  0
   30.5408  -18.2672    0.0000 O   0  0
   23.4500  -19.6000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  2 19  1  1
 16 20  1  6
  5 21  1  1
M  END
> <Source_Id>
C14631
LMST02020006

> <Synonyms>
5-Androstene-3beta,16alpha-diol
 3beta,16alpha-Dihydroxy-5-androstene
 Cetadiol
LMST02020006

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Androstene-3beta,16alpha-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2

> <MMDid>
10382

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0  2  0  0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 C   0  0
   24.6400  -24.4300    0.0000 C   0  0
   19.8777  -23.0638    0.0000 O   0  0
   23.4300  -18.2658    0.0000 O   0  0
   29.3534  -16.2417    0.0000 C   0  0
   26.9475  -16.2066    0.0000 O   0  0
   23.4500  -19.6000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  7 20  1  6
  2 21  2  0
 14 22  2  0
 19 23  1  0
 19 24  2  0
  5 25  1  1
M  END
> <Source_Id>
C14632

> <Synonyms>
6alpha-Methylpregn-4-ene-3,11,20-trione
 6alpha-Methyl-11-oxoprogesterone
 SKI22936

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Methylpregn-4-ene-3,11,20-trione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC(=O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10383

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   25.6900  -20.5800    0.0000 C   0  0
   25.6900  -19.2500    0.0000 C   0  0
   24.5700  -18.6200    0.0000 C   0  0
   23.3800  -19.2500    0.0000 C   0  0
   23.3800  -20.5800    0.0000 C   0  0
   24.5700  -21.2800    0.0000 C   0  0
   21.0700  -19.2500    0.0000 C   0  0
   21.0700  -20.5800    0.0000 C   0  0
   22.2600  -21.2800    0.0000 C   0  0
   19.8800  -18.6200    0.0000 C   0  0
   18.7600  -19.2500    0.0000 C   0  0
   18.7600  -20.5800    0.0000 C   0  0
   19.8800  -21.2800    0.0000 C   0  0
   17.5700  -21.2800    0.0000 O   0  0
   26.8800  -21.2800    0.0000 N   0  0
   28.0700  -20.5800    0.0000 C   0  0
   29.2600  -21.2800    0.0000 C   0  0
   28.0700  -19.1800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 12 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C14633

> <Synonyms>
7-Hydroxy-2-acetamidofluorene
 N-(7-Hydroxy-9H-fluoren-2-yl)acetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-2-acetamidofluorene

> <Canonical_Smiles>
CC(=O)Nc1ccc2c(Cc3cc(O)ccc23)c1

> <MMDid>
10384

> <Molecular_Formula>
C15H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.094629

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0  1  0  0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 O   0  0
   19.8777  -23.0638    0.0000 O   0  0
   29.3534  -16.2417    0.0000 C   0  0
   23.4500  -19.6000    0.0000 C   0  0
   30.5448  -16.9359    0.0000 C   0  0
   29.4700  -17.9200    0.0000 C   0  0
   29.3590  -14.8403    0.0000 O   0  0
   31.7395  -16.2523    0.0000 C   0  0
   18.6524  -22.3570    0.0000 C   0  0
   17.4283  -23.0648    0.0000 C   0  0
   18.6522  -20.9304    0.0000 O   0  0
   16.2017  -22.3582    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  1
 19 21  1  0
  5 22  1  1
 21 23  1  0
 17 24  1  6
 21 25  2  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
M  END
> <Source_Id>
C14634

> <Synonyms>
Methandriol dipropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methandriol dipropionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1

> <MMDid>
10385

> <Molecular_Formula>
C26H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.29266

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   26.4597  -21.6009    0.0000 C   0  0
   26.4597  -22.9728    0.0000 C   0  0  1  0  0  0
   27.6478  -23.6587    0.0000 C   0  0
   28.8359  -22.9728    0.0000 C   0  0
   28.8359  -21.6009    0.0000 C   0  0  2  0  0  0
   27.6478  -20.9150    0.0000 C   0  0
   30.0240  -23.6587    0.0000 C   0  0
   31.2121  -22.9728    0.0000 C   0  0
   31.2121  -21.6009    0.0000 C   0  0  2  0  0  0
   30.0240  -20.9150    0.0000 C   0  0  2  0  0  0
   32.4002  -20.9150    0.0000 C   0  0  1  0  0  0
   32.4002  -19.5431    0.0000 C   0  0  2  0  0  0
   31.2121  -18.8572    0.0000 C   0  0
   30.0240  -19.5431    0.0000 C   0  0
   34.7762  -20.9150    0.0000 C   0  0
   34.7762  -19.5431    0.0000 C   0  0  2  0  0  0
   33.5881  -18.8572    0.0000 C   0  0  2  0  0  0
   32.4274  -18.1713    0.0000 C   0  0
   33.5934  -17.4854    0.0000 C   0  0
   34.7637  -18.4244    0.0000 O   0  0
   34.7873  -16.8022    0.0000 C   0  0
   28.8329  -20.1896    0.0000 C   0  0
   32.3606  -16.7668    0.0000 O   0  0
   25.2297  -23.6833    0.0000 O   0  0
   23.9938  -22.9704    0.0000 C   0  0
   22.7591  -23.6843    0.0000 C   0  0
   23.9936  -21.5315    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 17 20  1  6
 16 20  1  6
 19 21  1  0
  5 22  1  1
 19 23  2  0
  2 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C14635

> <Synonyms>
16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate
 16alpha,17alpha-Epoxypregnenolone acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(=O)C)[C@@H]3CC=C2C1

> <MMDid>
10386

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   17.7969  -18.8186    0.0000 C   0  0
   17.7969  -20.1827    0.0000 C   0  0
   18.9781  -20.8646    0.0000 C   0  0
   20.1594  -20.1827    0.0000 C   0  0
   20.1594  -18.8186    0.0000 C   0  0  2  0  0  0
   18.9781  -18.1367    0.0000 C   0  0
   21.3406  -20.8646    0.0000 C   0  0
   22.5218  -20.1827    0.0000 C   0  0
   22.5218  -18.8186    0.0000 C   0  0  2  0  0  0
   21.3406  -18.1367    0.0000 C   0  0  2  0  0  0
   23.7031  -18.1367    0.0000 C   0  0  1  0  0  0
   23.7031  -16.7728    0.0000 C   0  0  2  0  0  0
   22.5218  -16.0908    0.0000 C   0  0
   21.3406  -16.7728    0.0000 C   0  0  2  0  0  0
   26.0654  -18.1367    0.0000 C   0  0
   26.0654  -16.7728    0.0000 C   0  0
   24.8842  -16.0908    0.0000 C   0  0  2  0  0  0
   21.3432  -19.5006    0.0000 F   0  0
   23.7301  -15.4089    0.0000 C   0  0
   24.8894  -14.5169    0.0000 C   0  0
   20.1564  -17.4155    0.0000 C   0  0
   26.0765  -13.8377    0.0000 C   0  0
   20.1363  -16.0775    0.0000 O   0  0
   27.2712  -14.5338    0.0000 O   0  0
   26.1934  -15.7307    0.0000 O   0  0
   16.5739  -20.8891    0.0000 O   0  0
   23.6638  -13.8025    0.0000 O   0  0
   28.4693  -13.8483    0.0000 C   0  0
   29.6550  -14.5391    0.0000 C   0  0
   28.4751  -12.4324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
 20 22  1  0
 14 23  1  1
 22 24  1  0
 17 25  1  6
  2 26  2  0
 20 27  2  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C14636

> <Synonyms>
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione 21-acetate
 Isoflupredone acetate
 U-6013

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20- dione 21-acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
10387

> <Molecular_Formula>
C23H29FO6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1948182

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0  1  0  0  0
   28.1645  -18.2791    0.0000 C   0  0
   27.0137  -17.5991    0.0000 C   0  0
   23.4500  -19.6000    0.0000 C   0  0
   19.8777  -23.0638    0.0000 O   0  0
   23.4300  -18.2658    0.0000 O   0  0
   30.5549  -18.2590    0.0000 O   0  0
   30.5548  -16.8590    0.0000 C   0  0
   28.1645  -16.8791    0.0000 C   0  0
   31.5175  -15.8876    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 16 15  1  1
 16 17  1  0
 12 17  1  0
 12 18  1  1
  5 19  1  1
  2 20  2  0
 14 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 17 24  2  0
 23 25  2  0
M  END
> <Source_Id>
C14637

> <Synonyms>
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4C[C@@H]5OC(=O)C=C5[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
10388

> <Molecular_Formula>
C21H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.16746

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   21.0972  -20.9992    0.0000 C   0  0
   21.0972  -22.3594    0.0000 C   0  0
   22.2751  -23.0394    0.0000 C   0  0
   23.4530  -22.3594    0.0000 C   0  0
   23.4530  -20.9992    0.0000 C   0  0  2  0  0  0
   22.2751  -20.3192    0.0000 C   0  0
   24.6309  -23.0394    0.0000 C   0  0
   25.8088  -22.3594    0.0000 C   0  0
   25.8088  -20.9992    0.0000 C   0  0  2  0  0  0
   24.6309  -20.3192    0.0000 C   0  0  2  0  0  0
   26.9867  -20.3192    0.0000 C   0  0  1  0  0  0
   26.9867  -18.9591    0.0000 C   0  0  2  0  0  0
   25.8088  -18.2791    0.0000 C   0  0
   24.6309  -18.9591    0.0000 C   0  0  2  0  0  0
   29.3424  -20.3192    0.0000 C   0  0
   29.3424  -18.9591    0.0000 C   0  0  2  0  0  0
   28.1645  -18.2791    0.0000 C   0  0  2  0  0  0
   24.6335  -21.6793    0.0000 F   0  0
   27.0137  -17.5991    0.0000 C   0  0
   28.1697  -16.9190    0.0000 C   0  0
   23.4500  -19.6000    0.0000 C   0  0
   23.4300  -18.2658    0.0000 O   0  0
   30.6108  -18.6172    0.0000 O   0  0
   29.3534  -16.2417    0.0000 C   0  0
   29.1200  -17.6400    0.0000 O   0  0
   30.5448  -16.9359    0.0000 O   0  0
   19.8777  -23.0638    0.0000 O   0  0
   26.9475  -16.2066    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
 14 22  1  1
 16 23  1  6
 20 24  1  0
 17 25  1  6
 24 26  1  0
  2 27  2  0
 20 28  2  0
M  END
> <Source_Id>
C14638

> <Synonyms>
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene- 3,20-dione
 9alpha-Fluoro-16alpha-hydroxyhydrocortisone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene- 3,20-dione

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO

> <MMDid>
10389

> <Molecular_Formula>
C21H29FO6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.1948182

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   21.8866  -19.2340    0.0000 C   0  0
   21.8866  -20.6332    0.0000 C   0  0
   23.0982  -21.3327    0.0000 C   0  0
   24.3099  -20.6332    0.0000 C   0  0
   24.3099  -19.2340    0.0000 C   0  0
   23.0982  -18.5345    0.0000 C   0  0
   25.6406  -21.0655    0.0000 C   0  0
   26.4630  -19.9336    0.0000 C   0  0
   25.6406  -18.8017    0.0000 C   0  0
   27.8329  -19.9336    0.0000 N   0  0
   28.5519  -18.6871    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
 10 11  1  0
M  END
> <Source_Id>
C14639

> <Synonyms>
2-Indanone oxime
 1,3-Dihydro-2H-inden-2-one oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Indanone oxime

> <Canonical_Smiles>
ON=C1Cc2ccccc2C1

> <MMDid>
10390

> <Molecular_Formula>
C9H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.068414

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   23.4663  -17.3715    0.0000 C   0  0
   23.4663  -18.7725    0.0000 C   0  0
   24.6796  -19.4729    0.0000 C   0  0
   25.8927  -18.7725    0.0000 C   0  0
   25.8927  -17.3715    0.0000 C   0  0
   24.6796  -16.6711    0.0000 C   0  0
   27.1059  -19.4729    0.0000 C   0  0
   28.3192  -18.7725    0.0000 C   0  0
   28.3192  -17.3715    0.0000 C   0  0  2  0  0  0
   27.1059  -16.6711    0.0000 C   0  0  2  0  0  0
   29.5325  -16.6711    0.0000 C   0  0  1  0  0  0
   29.5325  -15.2701    0.0000 C   0  0  2  0  0  0
   28.3192  -14.5697    0.0000 C   0  0
   27.1059  -15.2701    0.0000 C   0  0
   30.8648  -17.1040    0.0000 C   0  0
   31.6883  -15.9707    0.0000 C   0  0
   30.8648  -14.8372    0.0000 C   0  0  2  0  0  0
   22.2531  -19.4729    0.0000 O   0  0
   29.5325  -13.8692    0.0000 C   0  0
   30.8648  -13.4363    0.0000 O   0  0
   32.0914  -12.7279    0.0000 C   0  0
   33.3053  -13.4283    0.0000 C   0  0
   34.4844  -12.7473    0.0000 C   0  0
   35.6813  -13.4382    0.0000 C   0  0
   32.0910  -11.3470    0.0000 O   0  0
   36.1126  -14.7718    0.0000 C   0  0
   37.5203  -14.7729    0.0000 C   0  0
   37.9564  -13.4344    0.0000 C   0  0
   36.8181  -12.6061    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  0
 12 19  1  1
 17 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
M  END
> <Source_Id>
C14640

> <Synonyms>
Estradiol 17beta-cyclopentylpropionate
 Estradiol cypionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estradiol 17beta-cyclopentylpropionate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC5CCCC5

> <MMDid>
10391

> <Molecular_Formula>
C26H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.266445

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   36.9140  -20.5169    0.0000 C   0  0  1  0  0  0
   35.7399  -21.1945    0.0000 C   0  0  1  0  0  0
   36.9140  -19.1618    0.0000 C   0  0  1  0  0  0
   39.2620  -20.5169    0.0000 C   0  0
   34.5717  -20.5169    0.0000 C   0  0  1  0  0  0
   35.7340  -22.5496    0.0000 C   0  0
   38.0997  -18.4843    0.0000 C   0  0  2  0  0  0
   35.7399  -18.4843    0.0000 C   0  0
   36.9080  -17.8067    0.0000 C   0  0
   39.2620  -19.1618    0.0000 C   0  0
   33.3860  -21.1945    0.0000 C   0  0  2  0  0  0
   34.5717  -19.1618    0.0000 C   0  0
   34.5717  -23.2272    0.0000 C   0  0
   38.0997  -17.1292    0.0000 C   0  0  1  0  0  0
   33.3860  -22.5496    0.0000 C   0  0
   32.2179  -20.5169    0.0000 C   0  0
   33.3743  -19.8394    0.0000 C   0  0
   39.2971  -16.4399    0.0000 C   0  0
   36.8963  -16.4342    0.0000 C   0  0
   32.2179  -23.2272    0.0000 C   0  0
   31.0438  -21.1945    0.0000 C   0  0
   40.4945  -17.1349    0.0000 C   0  0
   31.0438  -22.5496    0.0000 C   0  0  2  0  0  0
   41.6919  -16.4399    0.0000 C   0  0
   29.8581  -23.2272    0.0000 O   0  0
   42.8951  -17.1349    0.0000 C   0  0
   44.0925  -16.4457    0.0000 C   0  0
   42.8893  -18.5193    0.0000 C   0  0
   28.6783  -22.5388    0.0000 C   0  0
   27.4787  -23.2243    0.0000 C   0  0
   26.2996  -22.5365    0.0000 C   0  0
   25.0981  -23.2233    0.0000 C   0  0
   23.9198  -22.5361    0.0000 C   0  0
   22.7180  -23.2231    0.0000 C   0  0
   21.5398  -22.5361    0.0000 C   0  0
   20.3380  -23.2232    0.0000 C   0  0
   19.1597  -22.5363    0.0000 C   0  0
   17.7800  -22.5400    0.0000 C   0  0
   16.5900  -23.2400    0.0000 C   0  0
   15.3719  -22.5499    0.0000 C   0  0
   14.1905  -23.2450    0.0000 C   0  0
   12.9851  -22.5620    0.0000 C   0  0
   11.8139  -23.2509    0.0000 C   0  0
   10.6035  -22.5649    0.0000 C   0  0
    9.3834  -23.2829    0.0000 C   0  0
    8.1743  -22.5984    0.0000 C   0  0
   28.6846  -21.1401    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 29 47  2  0
M  END
> <Source_Id>
C14641
HMDB00918
LMST01020003

> <Synonyms>
Cholesteryl oleate
 Cholest-5-en-3-beta-yl oleate
 Cholesteryl cis-9-octadecenoate
CE(18:1(9Z))
LMST01020003

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cholesteryl oleate

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
10392

> <Molecular_Formula>
C45H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.60018

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   20.6833  -20.0040    0.0000 C   0  0
   20.6833  -21.3284    0.0000 C   0  0
   21.8301  -21.9905    0.0000 C   0  0
   22.9769  -21.3284    0.0000 C   0  0
   22.9769  -20.0040    0.0000 C   0  0  2  0  0  0
   21.8301  -19.3420    0.0000 C   0  0
   24.1238  -21.9905    0.0000 C   0  0
   25.2706  -21.3284    0.0000 C   0  0
   25.2706  -20.0040    0.0000 C   0  0  2  0  0  0
   24.1238  -19.3420    0.0000 C   0  0  2  0  0  0
   26.4175  -19.3420    0.0000 C   0  0  1  0  0  0
   26.4175  -18.0178    0.0000 C   0  0  2  0  0  0
   25.2706  -17.3558    0.0000 C   0  0
   24.1238  -18.0178    0.0000 C   0  0
   28.7110  -19.3420    0.0000 C   0  0
   28.7110  -18.0178    0.0000 C   0  0
   27.5641  -17.3558    0.0000 C   0  0  2  0  0  0
   26.4438  -16.6936    0.0000 C   0  0
   22.9739  -18.6417    0.0000 C   0  0
   24.1238  -23.3436    0.0000 C   0  0
   19.4958  -22.0143    0.0000 O   0  0
   27.5642  -16.0126    0.0000 C   0  0
   28.7499  -15.3280    0.0000 O   0  0
   26.4140  -15.3483    0.0000 C   0  0
   29.8883  -17.3378    0.0000 C   0  0
   29.8785  -15.9397    0.0000 O   0  0
   31.2272  -15.9397    0.0000 C   0  0
   31.9043  -17.1126    0.0000 O   0  0
   31.8997  -14.7748    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  5 19  1  1
  7 20  1  0
  2 21  2  0
 17 22  1  1
 22 23  2  0
 22 24  1  0
 16 25  2  0
 17 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <Source_Id>
C14642

> <Synonyms>
Melengestrol acetate
 17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione acetate
 17alpha-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melengestrol acetate

> <Canonical_Smiles>
CC(=O)O[C@]1(C(=O)C)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10393

> <Molecular_Formula>
C25H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.23006

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.1651  -19.7569    0.0000 C   0  0
   22.1651  -21.1183    0.0000 C   0  0
   23.3439  -21.7988    0.0000 C   0  0
   24.5228  -21.1183    0.0000 C   0  0
   24.5228  -19.7569    0.0000 C   0  0  2  0  0  0
   23.3439  -19.0763    0.0000 C   0  0
   25.7017  -21.7988    0.0000 C   0  0  2  0  0  0
   26.8806  -21.1183    0.0000 C   0  0
   26.8806  -19.7569    0.0000 C   0  0  2  0  0  0
   25.7017  -19.0763    0.0000 C   0  0  2  0  0  0
   28.0595  -19.0763    0.0000 C   0  0  1  0  0  0
   28.0595  -17.7151    0.0000 C   0  0  2  0  0  0
   26.8806  -17.0346    0.0000 C   0  0
   25.7017  -17.7151    0.0000 C   0  0  2  0  0  0
   30.4171  -19.0763    0.0000 C   0  0
   30.4171  -17.7151    0.0000 C   0  0
   29.2383  -17.0346    0.0000 C   0  0  2  0  0  0
   28.0865  -16.3539    0.0000 C   0  0
   29.2435  -15.6733    0.0000 C   0  0
   24.5198  -18.3565    0.0000 C   0  0
   24.4988  -17.0207    0.0000 O   0  0
   25.7017  -23.1897    0.0000 C   0  0
   20.9444  -21.8233    0.0000 O   0  0
   30.4276  -14.9957    0.0000 C   0  0
   28.0193  -14.9597    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 14 21  1  1
  7 22  1  6
  2 23  2  0
 19 24  1  0
 19 25  2  0
M  END
> <Source_Id>
C14643
DB00253

> <Synonyms>
Medrysone
 11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione
Medrysone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Medrysone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10394

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   12.8100  -18.2000    0.0000 C   0  0
   12.8100  -19.6000    0.0000 C   0  0
   14.0224  -20.3000    0.0000 C   0  0
   15.2349  -19.6000    0.0000 C   0  0
   15.2349  -18.2000    0.0000 C   0  0
   14.0224  -17.5000    0.0000 C   0  0
   11.5976  -20.3000    0.0000 Br  0  0
   16.4660  -17.4890    0.0000 N   0  0
   17.6712  -18.1847    0.0000 C   0  0
   18.8535  -17.5019    0.0000 N   0  0
   17.6716  -19.5996    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C14644

> <Synonyms>
4-Bromophenylthiourea
 N-p-Bromophenylthiourea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Bromophenylthiourea

> <Canonical_Smiles>
NC(=S)Nc1ccc(Br)cc1

> <MMDid>
10395

> <Molecular_Formula>
C7H7BrN2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.9513316

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   21.0980  -20.9999    0.0000 C   0  0
   21.0980  -22.3602    0.0000 C   0  0
   22.2759  -23.0402    0.0000 C   0  0
   23.4538  -22.3602    0.0000 C   0  0
   23.4538  -20.9999    0.0000 C   0  0
   22.2759  -20.3199    0.0000 C   0  0
   24.6318  -23.0402    0.0000 C   0  0
   25.8097  -22.3602    0.0000 C   0  0
   25.8097  -20.9999    0.0000 C   0  0  2  0  0  0
   24.6318  -20.3199    0.0000 C   0  0  2  0  0  0
   26.9877  -20.3199    0.0000 C   0  0  1  0  0  0
   26.9877  -18.9598    0.0000 C   0  0  2  0  0  0
   25.8097  -18.2798    0.0000 C   0  0
   24.6318  -18.9598    0.0000 C   0  0
   29.3434  -20.3199    0.0000 C   0  0
   29.3434  -18.9598    0.0000 C   0  0
   28.1655  -18.2798    0.0000 C   0  0  2  0  0  0
   27.0147  -17.5997    0.0000 C   0  0
   28.1707  -16.9196    0.0000 O   0  0
   19.8783  -23.0647    0.0000 O   0  0
   29.3539  -16.2426    0.0000 C   0  0
   30.5445  -16.9364    0.0000 C   0  0
   29.3595  -14.8403    0.0000 O   0  0
   31.7396  -16.2526    0.0000 C   0  0
   32.9217  -16.9413    0.0000 C   0  0
   32.9161  -18.3399    0.0000 C   0  0
   34.1258  -19.0447    0.0000 C   0  0
   35.3410  -18.3495    0.0000 C   0  0
   35.3465  -16.9509    0.0000 C   0  0
   34.1369  -16.2461    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
M  END
> <Source_Id>
C14645

> <Synonyms>
Estradiol-17-phenylpropionate
 Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estradiol-17-phenylpropionate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCc5ccccc5

> <MMDid>
10396

> <Molecular_Formula>
C27H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.235145

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0980  -20.9999    0.0000 C   0  0
   21.0980  -22.3602    0.0000 C   0  0
   22.2759  -23.0402    0.0000 C   0  0
   23.4538  -22.3602    0.0000 C   0  0
   23.4538  -20.9999    0.0000 C   0  0  2  0  0  0
   22.2759  -20.3199    0.0000 C   0  0
   24.6318  -23.0402    0.0000 C   0  0
   25.8097  -22.3602    0.0000 C   0  0
   25.8097  -20.9999    0.0000 C   0  0  2  0  0  0
   24.6318  -20.3199    0.0000 C   0  0  2  0  0  0
   26.9877  -20.3199    0.0000 C   0  0  1  0  0  0
   26.9877  -18.9598    0.0000 C   0  0  2  0  0  0
   25.8097  -18.2798    0.0000 C   0  0
   24.6318  -18.9598    0.0000 C   0  0
   29.3434  -20.3199    0.0000 C   0  0
   29.3434  -18.9598    0.0000 C   0  0
   28.1655  -18.2798    0.0000 C   0  0  2  0  0  0
   27.0147  -17.5997    0.0000 C   0  0
   28.1707  -16.9196    0.0000 C   0  0
   23.4508  -19.6007    0.0000 C   0  0
   19.8783  -23.0647    0.0000 O   0  0
   29.3539  -16.2426    0.0000 C   0  0
   26.9475  -16.2066    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
  2 21  2  0
 19 22  1  0
 19 23  2  0
M  END
> <Source_Id>
C14646

> <Synonyms>
Pregna-4,11-diene-3,20-dione
 11-Dehydroprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregna-4,11-diene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
10397

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   21.0980  -20.9999    0.0000 C   0  0
   21.0980  -22.3602    0.0000 C   0  0
   22.2759  -23.0402    0.0000 C   0  0
   23.4538  -22.3602    0.0000 C   0  0
   23.4538  -20.9999    0.0000 C   0  0  2  0  0  0
   22.2759  -20.3199    0.0000 C   0  0
   24.6318  -23.0402    0.0000 C   0  0
   25.8097  -22.3602    0.0000 C   0  0
   25.8097  -20.9999    0.0000 C   0  0  2  0  0  0
   24.6318  -20.3199    0.0000 C   0  0  2  0  0  0
   26.9877  -20.3199    0.0000 C   0  0  1  0  0  0
   26.9877  -18.9598    0.0000 C   0  0  2  0  0  0
   25.8097  -18.2798    0.0000 C   0  0
   24.6318  -18.9598    0.0000 C   0  0
   29.3434  -20.3199    0.0000 C   0  0
   29.3434  -18.9598    0.0000 C   0  0
   28.1655  -18.2798    0.0000 C   0  0  2  0  0  0
   24.6344  -21.6801    0.0000 Br  0  0
   27.0147  -17.5997    0.0000 C   0  0
   28.1707  -16.9196    0.0000 C   0  0
   23.4508  -19.6007    0.0000 C   0  0
   23.4299  -18.2659    0.0000 O   0  0
   19.8783  -23.0647    0.0000 O   0  0
   29.3539  -16.2426    0.0000 C   0  0
   26.9475  -16.2066    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
 17 20  1  1
  5 21  1  1
 14 22  2  0
  2 23  2  0
 20 24  1  0
 20 25  2  0
M  END
> <Source_Id>
C14647

> <Synonyms>
Braxoron
 9alpha-Bromo-11-oxoprogesterone
 9alpha-Bromopregn-4-ene-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Braxoron

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C

> <MMDid>
10398

> <Molecular_Formula>
C21H27BrO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.1143576

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   21.0980  -20.9999    0.0000 C   0  0
   21.0980  -22.3602    0.0000 C   0  0
   22.2759  -23.0402    0.0000 C   0  0
   23.4538  -22.3602    0.0000 C   0  0
   23.4538  -20.9999    0.0000 C   0  0  2  0  0  0
   22.2759  -20.3199    0.0000 C   0  0
   24.6318  -23.0402    0.0000 C   0  0  2  0  0  0
   25.8097  -22.3602    0.0000 C   0  0
   25.8097  -20.9999    0.0000 C   0  0  2  0  0  0
   24.6318  -20.3199    0.0000 C   0  0  2  0  0  0
   26.9877  -20.3199    0.0000 C   0  0  1  0  0  0
   26.9877  -18.9598    0.0000 C   0  0  2  0  0  0
   25.8097  -18.2798    0.0000 C   0  0
   24.6318  -18.9598    0.0000 C   0  0
   29.3434  -20.3199    0.0000 C   0  0
   29.3434  -18.9598    0.0000 C   0  0
   28.1655  -18.2798    0.0000 C   0  0  2  0  0  0
   27.0147  -17.5997    0.0000 C   0  0
   28.1707  -16.9196    0.0000 C   0  0
   23.4508  -19.6007    0.0000 C   0  0
   19.8783  -23.0647    0.0000 O   0  0
   29.3539  -16.2426    0.0000 C   0  0
   26.9475  -16.2066    0.0000 O   0  0
   24.6318  -24.4300    0.0000 Cl  0  0
   29.3300  -17.5700    0.0000 O   0  0
   30.5587  -18.2410    0.0000 C   0  0
   31.7634  -17.5064    0.0000 C   0  0
   30.5922  -19.6700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
  2 21  2  0
 19 22  1  0
 19 23  2  0
  7 24  1  6
 17 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C14648

> <Synonyms>
6alpha-Chloro-17-acetoxyprogesterone
 6alpha-Chloro-17-hydroxypregn-4-ene-3,20-dione acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Chloro-17-acetoxyprogesterone

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C

> <MMDid>
10399

> <Molecular_Formula>
C23H31ClO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.19108771

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0  2  0  0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   30.3212  -21.7087    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
 11  9  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
  2 21  2  0
 15 22  1  6
M  END
> <Source_Id>
C14649

> <Synonyms>
15alpha-Hydroxytestosterone
 15alpha,17beta-Dihydroxyandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15alpha-Hydroxytestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2O

> <MMDid>
10400

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  2 20  1  0
M  END
> <Source_Id>
C14650

> <Synonyms>
3-Hydroxyestra-1,3,5(10),6-tetraen-17-one
 6-Dehydroestrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C=Cc4cc(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
10401

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   19.8378  -22.0493    0.0000 C   0  0
   19.8378  -23.4095    0.0000 C   0  0
   21.0157  -24.0895    0.0000 C   0  0
   22.1935  -23.4095    0.0000 C   0  0
   22.1935  -22.0493    0.0000 C   0  0  2  0  0  0
   21.0157  -21.3692    0.0000 C   0  0
   23.3716  -24.0895    0.0000 C   0  0
   24.5494  -23.4095    0.0000 C   0  0
   24.5494  -22.0493    0.0000 C   0  0  2  0  0  0
   23.3716  -21.3692    0.0000 C   0  0  2  0  0  0
   25.7274  -21.3692    0.0000 C   0  0  1  0  0  0
   25.7274  -20.0092    0.0000 C   0  0  2  0  0  0
   24.5494  -19.3292    0.0000 C   0  0
   23.3716  -20.0092    0.0000 C   0  0
   28.0831  -21.3692    0.0000 C   0  0
   28.0831  -20.0092    0.0000 C   0  0  2  0  0  0
   26.9051  -19.3292    0.0000 C   0  0  2  0  0  0
   25.7544  -18.6491    0.0000 C   0  0
   26.9103  -17.9690    0.0000 C   0  0
   22.1905  -20.6500    0.0000 C   0  0
   28.0936  -17.2920    0.0000 C   0  0
   28.1108  -18.6022    0.0000 O   0  0
   18.6351  -24.1041    0.0000 O   0  0
   25.7122  -17.2711    0.0000 O   0  0
   29.3066  -17.9988    0.0000 O   0  0
   30.5264  -17.3012    0.0000 C   0  0
   31.7460  -18.0123    0.0000 C   0  0
   30.5317  -15.8752    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
 17 22  1  6
 16 22  1  6
  2 23  2  0
 19 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C14651

> <Synonyms>
16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate
 16,17-Epoxydeoxycorticosterone acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
10402

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0  2  0  0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
   29.6800  -18.1300    0.0000 C   0  0
   31.0100  -17.7800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  6
 17 21  1  6
 21 22  3  0
M  END
> <Source_Id>
C14652

> <Synonyms>
19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol
 17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=C3CC[C@@H](O)C4)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
10403

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 30 34  0  0  1  0            999 V2000
   23.4492  -16.4343    0.0000 C   0  0
   23.4492  -17.8220    0.0000 C   0  0
   24.6510  -18.5158    0.0000 C   0  0
   25.8528  -17.8220    0.0000 C   0  0
   25.8528  -16.4343    0.0000 C   0  0  2  0  0  0
   24.6510  -15.7404    0.0000 C   0  0
   27.0545  -18.5158    0.0000 C   0  0
   28.2563  -17.8220    0.0000 C   0  0
   28.2563  -16.4343    0.0000 C   0  0  2  0  0  0
   27.0545  -15.7404    0.0000 C   0  0  2  0  0  0
   29.4581  -15.7404    0.0000 C   0  0  1  0  0  0
   29.4581  -14.3527    0.0000 C   0  0  2  0  0  0
   28.2563  -13.6589    0.0000 C   0  0
   27.0545  -14.3527    0.0000 C   0  0  2  0  0  0
   30.7779  -16.1692    0.0000 C   0  0
   31.5936  -15.0466    0.0000 C   0  0  2  0  0  0
   30.7779  -13.9239    0.0000 C   0  0  1  0  0  0
   32.9134  -14.6178    0.0000 O   0  0
   32.9134  -13.2301    0.0000 C   0  0
   31.5936  -12.8012    0.0000 O   0  0
   22.2475  -18.5158    0.0000 O   0  0
   25.8528  -15.0466    0.0000 C   0  0
   25.8548  -13.6601    0.0000 O   0  0
   29.4581  -12.9650    0.0000 C   0  0
   30.0147  -12.1893    0.0000 C   0  0
   31.2303  -11.4872    0.0000 O   0  0
   28.8378  -11.5100    0.0000 C   0  0
   27.0545  -17.1281    0.0000 F   0  0
   34.0117  -12.4319    0.0000 C   0  0
   34.1324  -13.8515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 16 18  1  6
 18 19  1  0
 19 20  1  0
 17 20  1  6
  2 21  2  0
  5 22  1  1
 14 23  1  1
 12 24  1  1
 17 25  1  1
 25 26  2  0
 25 27  1  0
 10 28  1  6
 19 29  1  0
 19 30  1  0
M  END
> <Source_Id>
C14653

> <Synonyms>
Descinolone acetonide
 21-Deoxytriamcinoline acetonide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Descinolone acetonide

> <Canonical_Smiles>
CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <MMDid>
10404

> <Molecular_Formula>
C24H31FO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.2155532

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0  2  0  0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.6870    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
   24.4351  -17.8500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 19 23  2  0
 13 24  1  6
M  END
> <Source_Id>
C14654

> <Synonyms>
12alpha-Hydroxyprogesterone
 12alpha-Hydroxy-4-pregnene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
10405

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0
   26.9442  -19.3284    0.0000 C   0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   27.1600  -17.6400    0.0000 C   0  0
   29.1200  -17.6400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
  2 19  2  0
 17 20  1  0
 17 21  1  0
M  END
> <Source_Id>
C14655

> <Synonyms>
17,17-Dimethyl-18-norandrosta-4,13-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17,17-Dimethyl-18-norandrosta-4,13-dien-3-one

> <Canonical_Smiles>
CC1(C)CCC2=C1CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C

> <MMDid>
10406

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   27.5140  -20.5693    0.0000 C   0  0
   27.5140  -19.2354    0.0000 C   0  0
   26.3908  -18.6036    0.0000 C   0  0
   25.1973  -19.2354    0.0000 C   0  0
   25.1973  -20.5693    0.0000 C   0  0
   26.3908  -21.2713    0.0000 C   0  0
   22.8807  -19.2354    0.0000 C   0  0
   22.8807  -20.5693    0.0000 C   0  0
   24.0741  -21.2713    0.0000 C   0  0
   21.6873  -18.6036    0.0000 C   0  0
   20.5640  -19.2354    0.0000 C   0  0
   20.5640  -20.5693    0.0000 C   0  0
   21.6873  -21.2713    0.0000 C   0  0
   28.7074  -21.2713    0.0000 N   0  0
   29.9008  -20.5693    0.0000 C   0  0
   31.0943  -21.2713    0.0000 C   0  0
   29.9008  -19.1652    0.0000 O   0  0
   28.7132  -18.2542    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  2 18  1  0
M  END
> <Source_Id>
C14656

> <Synonyms>
3-Hydroxy-2-acetamidofluorene
 N-(3-Hydroxy-2-fluorenyl)acetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-acetamidofluorene

> <Canonical_Smiles>
CC(=O)Nc1cc2Cc3ccccc3c2cc1O

> <MMDid>
10407

> <Molecular_Formula>
C15H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.094629

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   19.3900  -18.0600    0.0000 C   0  0
   19.3900  -19.4600    0.0000 C   0  0
   20.6024  -20.1600    0.0000 C   0  0
   21.8149  -19.4600    0.0000 C   0  0
   21.8149  -18.0600    0.0000 C   0  0
   20.6024  -17.3600    0.0000 C   0  0
   23.1464  -19.8926    0.0000 C   0  0
   23.9693  -18.7600    0.0000 C   0  0
   23.1464  -17.6274    0.0000 C   0  0
   23.5775  -21.2194    0.0000 O   0  0
   25.3400  -18.7600    0.0000 C   0  0
   26.0400  -19.9724    0.0000 C   0  0
   27.4400  -19.9724    0.0000 C   0  0
   28.1400  -18.7600    0.0000 C   0  0
   27.4400  -17.5476    0.0000 C   0  0
   26.0400  -17.5476    0.0000 C   0  0
   23.5775  -16.3006    0.0000 C   0  0
   24.9569  -16.0074    0.0000 C   0  0
   25.3895  -14.6760    0.0000 C   0  0
   24.4528  -13.6356    0.0000 C   0  0
   23.0734  -13.9287    0.0000 C   0  0
   22.6408  -15.2602    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
M  END
> <Source_Id>
C14657

> <Synonyms>
2,3-Diphenyl-1-indanone
 2,3-Diphenyl-1H-inden-1-one
 2,3-Diphenylindone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Diphenyl-1-indanone

> <Canonical_Smiles>
O=C1C(=C(c2ccccc2)c3ccccc13)c4ccccc4

> <MMDid>
10408

> <Molecular_Formula>
C21H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.104465

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0  1  0  0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
   18.6166  -22.7180    0.0000 C   0  0
   17.3929  -23.4239    0.0000 C   0  0
   18.6171  -21.3500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  1  1
 19 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C14658

> <Synonyms>
Pregnenolone acetate
 3beta-Hydroxypregn-5-en-20-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregnenolone acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CC=C2C1

> <MMDid>
10409

> <Molecular_Formula>
C23H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.250795

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   17.2900  -18.0600    0.0000 C   0  0
   17.2900  -19.4600    0.0000 C   0  0
   18.5024  -20.1600    0.0000 C   0  0
   19.7149  -19.4600    0.0000 C   0  0
   19.7149  -18.0600    0.0000 C   0  0
   18.5024  -17.3600    0.0000 C   0  0
   20.9460  -17.3490    0.0000 C   0  0
   22.1512  -18.0447    0.0000 C   0  0
   23.3635  -17.3446    0.0000 C   0  0
   23.3635  -15.9446    0.0000 C   0  0
   22.1583  -15.2489    0.0000 C   0  0
   20.9459  -15.9490    0.0000 C   0  0
   16.0776  -20.1600    0.0000 O   0  0
   14.8821  -19.4696    0.0000 C   0  0
   22.1516  -19.4596    0.0000 C   0  0
   23.3405  -20.1459    0.0000 C   0  0
   24.5951  -18.0554    0.0000 C   0  0
   24.5814  -15.2412    0.0000 C   0  0
   25.7934  -15.9407    0.0000 O   0  0
   24.5811  -13.8600    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
  2 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C14660

> <Synonyms>
Carbestrol
 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Carbestrol

> <Canonical_Smiles>
CCC1=C(CCC(C1C)C(=O)O)c2ccc(OC)cc2

> <MMDid>
10410

> <Molecular_Formula>
C17H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.156895

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   18.6166  -22.7180    0.0000 C   0  0
   28.1227  -17.2201    0.0000 O   0  0
   29.3300  -17.9200    0.0000 C   0  0
   30.5555  -18.5969    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  2 19  1  0
 19 20  1  0
 17 21  1  1
 17 22  1  6
 22 23  1  0
M  END
> <Source_Id>
C14661

> <Synonyms>
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol
 17alpha-Ethyl-17beta-estradiol 3-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C

> <MMDid>
10411

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   28.4200  -33.1800    0.0000 C   0  0
   28.4200  -34.5800    0.0000 C   0  0
   29.6324  -35.2800    0.0000 C   0  0
   30.8449  -34.5800    0.0000 C   0  0
   30.8449  -33.1800    0.0000 C   0  0
   29.6324  -32.4800    0.0000 C   0  0
   27.2076  -32.4800    0.0000 C   0  0
   26.0121  -33.1704    0.0000 C   0  0
   24.8247  -32.4849    0.0000 C   0  0
   24.8246  -31.0802    0.0000 C   0  0
   23.6121  -30.3803    0.0000 C   0  0
   22.3997  -31.0804    0.0000 C   0  0
   22.3999  -32.4851    0.0000 C   0  0
   23.6124  -33.1850    0.0000 C   0  0
   21.1872  -30.3806    0.0000 N   0  3
   19.9923  -31.0708    0.0000 O   0  0
   21.1870  -28.9802    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
M  CHG  2  15   1  17  -1
M  END
> <Source_Id>
C14662

> <Synonyms>
(E)-4-Nitrostilbene
 trans-p-Nitrostilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-4-Nitrostilbene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(\C=C\c2ccccc2)cc1

> <MMDid>
10412

> <Molecular_Formula>
C14H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.078979

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   30.5270  -17.3160    0.0000 C   0  0
   29.3180  -15.1901    0.0000 O   0  0
   31.7480  -16.6177    0.0000 C   0  0
   32.9687  -17.3295    0.0000 C   0  0
   34.1719  -16.6421    0.0000 C   0  0
   32.9624  -18.7600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 21 23  1  0
 21 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Source_Id>
C14663

> <Synonyms>
Testosterone isocaproate
 17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Testosterone isocaproate

> <Canonical_Smiles>
CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10413

> <Molecular_Formula>
C25H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.282095

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   20.3517  -22.0723    0.0000 C   0  0
   20.3517  -23.4296    0.0000 C   0  0
   21.5271  -24.1081    0.0000 C   0  0
   22.7023  -23.4296    0.0000 C   0  0
   22.7023  -22.0723    0.0000 C   0  0  2  0  0  0
   21.5271  -21.3937    0.0000 C   0  0
   23.8778  -24.1081    0.0000 C   0  0
   25.0530  -23.4296    0.0000 C   0  0
   25.0530  -22.0723    0.0000 C   0  0  2  0  0  0
   23.8778  -21.3937    0.0000 C   0  0  2  0  0  0
   26.2284  -21.3937    0.0000 C   0  0  1  0  0  0
   26.2284  -20.0367    0.0000 C   0  0  2  0  0  0
   25.0530  -19.3582    0.0000 C   0  0
   23.8778  -20.0367    0.0000 C   0  0  2  0  0  0
   28.5790  -21.3937    0.0000 C   0  0
   28.5790  -20.0367    0.0000 C   0  0  2  0  0  0
   27.4037  -19.3582    0.0000 C   0  0  2  0  0  0
   23.8804  -22.7511    0.0000 F   0  0
   26.2554  -18.6796    0.0000 C   0  0
   22.6993  -20.6761    0.0000 C   0  0
   22.6536  -19.3300    0.0000 O   0  0
   19.1517  -24.1227    0.0000 O   0  0
   27.4033  -17.9351    0.0000 C   0  0
   26.2074  -17.2450    0.0000 O   0  0
   28.6246  -17.2295    0.0000 C   0  0
   28.6067  -18.6328    0.0000 O   0  0
   30.0022  -20.0283    0.0000 O   0  0
   30.0022  -18.6328    0.0000 C   0  0
   30.9890  -17.6461    0.0000 C   0  0
   31.2915  -19.1668    0.0000 C   0  0
   28.6241  -15.8159    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  6
 12 19  1  1
  5 20  1  1
 14 21  1  1
  2 22  2  0
 17 23  1  1
 23 24  2  0
 23 25  1  0
 17 26  1  6
 16 27  1  6
 26 28  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 25 31  1  0
M  END
> <Source_Id>
C14664

> <Synonyms>
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene- 3,20-dione 16,17-acetonide

> <Canonical_Smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
10414

> <Molecular_Formula>
C24H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.2261182

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   22.2285  -24.7796    0.0000 O   0  0
   29.4700  -18.2700    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
  3 21  1  0
 17 22  1  6
  2 23  2  0
M  END
> <Source_Id>
C14665
HMDB06027

> <Synonyms>
Oranabol
 Oxymesterone
 4,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one
 4-Hydroxy-17alpha-methyltestosterone
Oxymesterone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Oranabol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10415

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   21.5860  -18.8985    0.0000 C   0  0
   21.5860  -20.2989    0.0000 C   0  0
   22.8027  -21.0026    0.0000 C   0  0
   24.0124  -20.2989    0.0000 C   0  0
   24.0124  -18.8985    0.0000 C   0  0
   22.8027  -18.2018    0.0000 C   0  0
   25.2265  -21.0018    0.0000 C   0  0
   26.4397  -20.2972    0.0000 C   0  0
   27.6541  -20.9999    0.0000 C   0  0
   27.6531  -22.3955    0.0000 C   0  0
   28.8673  -23.0914    0.0000 C   0  0
   30.0735  -22.3938    0.0000 C   0  0
   30.0725  -20.9934    0.0000 C   0  0
   28.8652  -20.2906    0.0000 C   0  0
   31.3089  -23.1060    0.0000 O   0  0
   32.5092  -22.4119    0.0000 C   0  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  1  0
 12 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C14666

> <Synonyms>
1-(4-Methoxyphenyl)-2-phenylethane
 1-Methoxy-4-(2-phenylethyl)benzene
 4-Methoxydibenzyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4-Methoxyphenyl)-2-phenylethane

> <Canonical_Smiles>
COc1ccc(CCc2ccccc2)cc1

> <MMDid>
10416

> <Molecular_Formula>
C15H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.120115

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   29.3505  -16.5867    0.0000 C   0  0
   30.5463  -17.2833    0.0000 C   0  0
   29.3558  -15.1902    0.0000 O   0  0
   31.7387  -16.6009    0.0000 C   0  0
   32.9222  -17.2904    0.0000 C   0  0
   32.9168  -18.6899    0.0000 C   0  0
   34.1265  -19.3946    0.0000 C   0  0
   35.3417  -18.6993    0.0000 C   0  0
   35.3471  -17.2998    0.0000 C   0  0
   34.1374  -16.5951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
  2 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
M  END
> <Source_Id>
C14667

> <Synonyms>
Testosterone phenylpropionate
 17beta-Hydroxyandrost-4-en-3-one 3-phenylpropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Testosterone phenylpropionate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCc5ccccc5

> <MMDid>
10417

> <Molecular_Formula>
C28H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.266445

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   30.5270  -17.3160    0.0000 O   0  0
   29.4700  -18.2700    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
   23.3579  -18.6194    0.0000 O   0  0
   31.7480  -16.6177    0.0000 C   0  0
   32.9687  -17.3295    0.0000 C   0  0
   31.7533  -15.1903    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 21 23  1  0
 17 24  1  6
 19 25  2  0
 14 26  2  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C14668

> <Synonyms>
Cortancyl
 Prednisone 21-acetate
 21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cortancyl

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
10418

> <Molecular_Formula>
C23H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.18859

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0  2  0  0  0
   24.5860  -19.3284    0.0000 C   0  0  2  0  0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   27.3912  -17.8970    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
   24.6451  -17.5000    0.0000 Br  0  0
   23.3579  -18.6194    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 19 23  2  0
 13 24  1  6
 14 25  1  1
M  END
> <Source_Id>
C14669

> <Synonyms>
12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione
 11beta-Hydroxy-12alpha-bromoprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)[C@H](Br)[C@]12C

> <MMDid>
10419

> <Molecular_Formula>
C21H29BrO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.1300076

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
   29.4700  -18.2700    0.0000 C   0  0
   30.8000  -17.9200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
  2 21  2  0
 17 22  1  6
 22 23  3  0
M  END
> <Source_Id>
C14670

> <Synonyms>
17-Ethynyl-10-hydroxy-19-nortestosterone
 17alpha-Ethinyl-10beta,17beta-dihydroxy-4-estren-3-one
 10beta-Hydroxynorethindrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Ethynyl-10-hydroxy-19-nortestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34O)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
10420

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0  2  0  0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0  1  0  0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   23.3579  -18.6194    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  2  0
  5 20  1  1
 14 21  2  0
  2 22  1  6
M  END
> <Source_Id>
C14671

> <Synonyms>
11-Ketoandrosterone
 3alpha-Hydroxy-5alpha-androstane-11,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-Ketoandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
10421

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   17.3600  -21.0000    0.0000 C   0  0
   17.3600  -22.4000    0.0000 C   0  0
   18.5724  -23.1000    0.0000 C   0  0
   19.7849  -22.4000    0.0000 C   0  0
   19.7849  -21.0000    0.0000 C   0  0
   18.5724  -20.3000    0.0000 C   0  0
   21.0160  -20.2890    0.0000 C   0  0
   22.2212  -20.9847    0.0000 C   0  0
   21.0157  -18.9001    0.0000 O   0  0
   22.2216  -22.3996    0.0000 C   0  0
   23.4342  -23.0993    0.0000 C   0  0
   24.6465  -22.3989    0.0000 C   0  0
   24.6460  -20.9839    0.0000 C   0  0
   23.4334  -20.2843    0.0000 C   0  0
   16.1476  -23.1000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  2 15  1  0
M  END
> <Source_Id>
C14672

> <Synonyms>
p-Chlorobenzhydrol
 (4-Chlorophenyl)phenylmethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Chlorobenzhydrol

> <Canonical_Smiles>
OC(c1ccccc1)c2ccc(Cl)cc2

> <MMDid>
10422

> <Molecular_Formula>
C13H11ClO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.04984271

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   25.2700  -21.0000    0.0000 C   0  0  1  0  0  0
   24.0800  -21.7000    0.0000 C   0  0
   25.2700  -19.6000    0.0000 C   0  0  1  0  0  0
   27.6500  -21.0000    0.0000 C   0  0
   22.8900  -21.0000    0.0000 C   0  0  1  0  0  0
   24.0800  -23.1700    0.0000 C   0  0
   26.4600  -18.9000    0.0000 C   0  0  2  0  0  0
   24.0800  -18.9000    0.0000 C   0  0
   25.2700  -18.2700    0.0000 C   0  0
   27.6500  -19.6700    0.0000 C   0  0
   21.6300  -21.7000    0.0000 C   0  0  2  0  0  0
   22.8200  -19.6700    0.0000 C   0  0
   22.8900  -23.8000    0.0000 C   0  0
   26.4600  -17.5700    0.0000 C   0  0  1  0  0  0
   21.6300  -23.1000    0.0000 C   0  0
   20.4400  -21.0700    0.0000 C   0  0
   21.6300  -20.3700    0.0000 C   0  0
   27.6500  -16.8700    0.0000 C   0  0
   25.2700  -16.8700    0.0000 C   0  0
   20.4400  -23.8000    0.0000 C   0  0
   19.3200  -21.7000    0.0000 C   0  0
   28.8400  -17.5700    0.0000 C   0  0
   19.3200  -23.1000    0.0000 C   0  0  2  0  0  0
   29.9600  -16.8700    0.0000 C   0  0
   18.1300  -23.8000    0.0000 O   0  0
   31.1500  -17.5700    0.0000 C   0  0
   32.3400  -16.8700    0.0000 C   0  0
   31.1500  -18.9000    0.0000 C   0  0
   16.9400  -23.1000    0.0000 C   0  0
   16.9400  -21.7000    0.0000 O   0  0
   15.6800  -23.8000    0.0000 C   0  0
   13.2300  -23.8000    0.0000 C   0  0
   13.2300  -25.2000    0.0000 C   0  0
   14.4200  -25.9000    0.0000 C   0  0
   15.6800  -25.2000    0.0000 C   0  0
   14.4200  -23.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
 31 36  2  0
 32 36  1  0
M  END
> <Source_Id>
C14673

> <Synonyms>
Cholesta-5,7-dien-3beta-ol benzoate
 7-Dehydrocholesterol benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cholesta-5,7-dien-3beta-ol benzoate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c5ccccc5

> <MMDid>
10423

> <Molecular_Formula>
C34H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.36543

$$$$

  SciTegic01210910582D

 33 38  0  0  1  0            999 V2000
   20.3517  -22.0723    0.0000 C   0  0
   20.3517  -23.4296    0.0000 C   0  0
   21.5271  -24.1081    0.0000 C   0  0
   22.7023  -23.4296    0.0000 C   0  0
   22.7023  -22.0723    0.0000 C   0  0  2  0  0  0
   21.5271  -21.3937    0.0000 C   0  0
   23.8778  -24.1081    0.0000 C   0  0
   25.0530  -23.4296    0.0000 C   0  0
   25.0530  -22.0723    0.0000 C   0  0  2  0  0  0
   23.8778  -21.3937    0.0000 C   0  0  2  0  0  0
   26.2284  -21.3937    0.0000 C   0  0  1  0  0  0
   26.2284  -20.0367    0.0000 C   0  0  2  0  0  0
   25.0530  -19.3582    0.0000 C   0  0
   23.8778  -20.0367    0.0000 C   0  0
   28.5790  -21.3937    0.0000 C   0  0
   28.5790  -20.0367    0.0000 C   0  0  2  0  0  0
   27.4037  -19.3582    0.0000 C   0  0  2  0  0  0
   26.2554  -18.6796    0.0000 C   0  0
   22.6993  -20.6761    0.0000 C   0  0
   19.1517  -24.1227    0.0000 O   0  0
   27.4033  -17.9351    0.0000 C   0  0
   26.2074  -17.2450    0.0000 O   0  0
   28.6246  -17.2295    0.0000 C   0  0
   28.6067  -18.6328    0.0000 O   0  0
   30.0022  -20.0283    0.0000 O   0  0
   30.0022  -18.6328    0.0000 C   0  0
   30.9890  -17.6461    0.0000 C   0  0
   31.2915  -19.1668    0.0000 C   0  0
   32.3593  -18.0135    0.0000 C   0  0
   33.3494  -17.0237    0.0000 C   0  0
   32.9872  -15.6713    0.0000 C   0  0
   31.6170  -15.3040    0.0000 C   0  0
   30.6269  -16.2938    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  5 19  1  1
  2 20  2  0
 17 21  1  1
 21 22  2  0
 21 23  1  0
 17 24  1  6
 16 25  1  6
 24 26  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 27 33  1  0
M  END
> <Source_Id>
C14674

> <Synonyms>
16alpha,17alpha-Dihydroxyprogesterone acetophenide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha,17alpha-Dihydroxyprogesterone acetophenide

> <Canonical_Smiles>
CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c6ccccc6

> <MMDid>
10424

> <Molecular_Formula>
C29H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.26136

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0  2  0  0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
   30.5270  -17.3160    0.0000 O   0  0
   31.7480  -16.6177    0.0000 C   0  0
   32.9687  -17.3296    0.0000 C   0  0
   31.7534  -15.1903    0.0000 O   0  0
   23.3579  -18.6194    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 19 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 14 28  1  1
M  END
> <Source_Id>
C14675

> <Synonyms>
11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate
 Corticosterone 21-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
10425

> <Molecular_Formula>
C23H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.224975

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   22.2285  -24.7796    0.0000 Cl  0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  3 22  1  0
  2 23  2  0
 19 24  2  0
M  END
> <Source_Id>
C14676

> <Synonyms>
4-Chloroprogesterone
 4-Chloropregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloroprogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10426

> <Molecular_Formula>
C21H29ClO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.18560771

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   26.9290  -16.5875    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
 19 22  2  0
  2 23  2  0
M  END
> <Source_Id>
C14677

> <Synonyms>
1-Dehydroprogesterone
 delta1-Progesterone
 Pregna-1,4-diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Dehydroprogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10427

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   27.5140  -20.5693    0.0000 C   0  0
   27.5140  -19.2354    0.0000 C   0  0
   26.3908  -18.6036    0.0000 C   0  0
   25.1973  -19.2354    0.0000 C   0  0
   25.1973  -20.5693    0.0000 C   0  0
   26.3908  -21.2713    0.0000 C   0  0
   22.8807  -19.2354    0.0000 C   0  0
   22.8807  -20.5693    0.0000 C   0  0
   24.0741  -21.2713    0.0000 C   0  0
   21.6873  -18.6036    0.0000 C   0  0
   20.5640  -19.2354    0.0000 C   0  0
   20.5640  -20.5693    0.0000 C   0  0
   21.6873  -21.2713    0.0000 C   0  0
   28.7074  -21.2713    0.0000 N   0  0
   29.9008  -20.5693    0.0000 C   0  0
   31.0943  -21.2713    0.0000 C   0  0
   29.9008  -19.1652    0.0000 O   0  0
   21.6698  -17.2203    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
M  END
> <Source_Id>
C14678

> <Synonyms>
5-Hydroxy-2-acetamidofluorene
 N-(5-Hydroxy-2-fluorenyl)acetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxy-2-acetamidofluorene

> <Canonical_Smiles>
CC(=O)Nc1ccc2c(Cc3cccc(O)c23)c1

> <MMDid>
10428

> <Molecular_Formula>
C15H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.094629

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   19.7400  -18.2000    0.0000 C   0  0
   19.7400  -19.6000    0.0000 C   0  0
   21.0000  -20.3000    0.0000 C   0  0
   22.1900  -19.6000    0.0000 C   0  0
   22.1900  -18.2000    0.0000 C   0  0
   21.0000  -17.5000    0.0000 C   0  0
   23.3800  -20.3000    0.0000 C   0  0
   24.5700  -19.6000    0.0000 C   0  0
   25.8300  -20.3000    0.0000 C   0  0
   25.8300  -21.7000    0.0000 C   0  0
   27.0200  -22.4000    0.0000 C   0  0
   28.2100  -21.7000    0.0000 C   0  0
   28.2100  -20.3000    0.0000 C   0  0
   27.0200  -19.6000    0.0000 C   0  0
   29.4700  -22.4000    0.0000 O   0  0
   30.6600  -21.7000    0.0000 C   0  0
  2  3  2  0
  8  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  2  0
 12 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C14679

> <Synonyms>
p-Methoxystilbene
 1-(p-Methoxyphenyl)-2-phenylethene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-Methoxystilbene

> <Canonical_Smiles>
COc1ccc(\C=C\c2ccccc2)cc1

> <MMDid>
10429

> <Molecular_Formula>
C15H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.104465

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0  2  0  0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0  2  0  0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0  2  0  0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   29.4700  -18.2700    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  0
  5 20  1  1
 19 21  1  0
  2 22  1  6
 17 23  1  6
 19 24  1  1
M  END
> <Source_Id>
C14680

> <Synonyms>
5beta-Pregnane-3alpha,17alpha,20alpha-triol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5beta-Pregnane-3alpha,17alpha,20alpha-triol

> <Canonical_Smiles>
C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10430

> <Molecular_Formula>
C21H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.266445

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0  2  0  0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 C   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.3127  -16.6085    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9290  -16.5875    0.0000 O   0  0
   29.3300  -17.9200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 19 21  1  0
  2 22  2  0
 19 23  2  0
 17 24  1  6
 16 24  1  6
M  END
> <Source_Id>
C14681

> <Synonyms>
16-alpha,17-Epoxypregn-4-ene-3,20-dione
 16alpha,17alpha-Epoxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-alpha,17-Epoxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@@]12O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
10431

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
   18.6166  -22.7180    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14682

> <Synonyms>
3-Methoxyestra-2,5(10)-dien-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyestra-2,5(10)-dien-17beta-ol

> <Canonical_Smiles>
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]4(C)[C@@H](O)CC[C@@H]34)C1

> <MMDid>
10432

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0  2  0  0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.4700  -18.2700    0.0000 C   0  0
   23.3579  -18.6194    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
 10  9  1  1
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 17 21  1  6
 14 22  1  1
  2 23  2  0
M  END
> <Source_Id>
C14683

> <Synonyms>
11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one
 11beta-Hydroxy-17alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
10433

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0  2  0  0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   23.4038  -19.9699    0.0000 C   0  0
   29.4700  -18.2700    0.0000 C   0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  2  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 17 21  1  6
  2 22  2  0
M  END
> <Source_Id>
C14684

> <Synonyms>
17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one
 4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
10434

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   28.2064  -21.0075    0.0000 C   0  0
   28.2064  -22.4108    0.0000 C   0  0
   29.4216  -23.1124    0.0000 C   0  0
   30.6370  -22.4108    0.0000 C   0  0
   30.6370  -21.0075    0.0000 C   0  0
   29.4216  -20.3059    0.0000 C   0  0
   26.9912  -20.3059    0.0000 C   0  0
   25.7929  -20.9979    0.0000 C   0  0
   24.6027  -20.3108    0.0000 C   0  0
   24.6026  -18.9028    0.0000 C   0  0
   23.3873  -18.2013    0.0000 C   0  0
   22.1720  -18.9030    0.0000 C   0  0
   22.1722  -20.3110    0.0000 C   0  0
   23.3876  -21.0125    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
M  END
> <Source_Id>
C14685

> <Synonyms>
1,2-Dihydrostilbene
 1,2-Diphenylethane
 Dibenzyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydrostilbene

> <Canonical_Smiles>
C(Cc1ccccc1)c2ccccc2

> <MMDid>
10435

> <Molecular_Formula>
C14H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.10955

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
    8.2600  -16.8000    0.0000 C   0  0
    8.2600  -18.2000    0.0000 C   0  0
    9.4724  -18.9000    0.0000 C   0  0
   10.6849  -18.2000    0.0000 C   0  0
   10.6849  -16.8000    0.0000 C   0  0
    9.4724  -16.1000    0.0000 C   0  0
   11.9160  -16.0890    0.0000 N   0  0
   13.1212  -16.7847    0.0000 C   0  0
   13.1216  -18.1996    0.0000 C   0  0
   14.3342  -18.8993    0.0000 C   0  0
   15.5465  -18.1989    0.0000 C   0  0
   15.5460  -16.7839    0.0000 C   0  0
   14.3334  -16.0843    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
M  END
> <Source_Id>
C14686

> <Synonyms>
Dicyclohexylamine
 N-Cyclohexylcyclohexanamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dicyclohexylamine

> <Canonical_Smiles>
C1CCC(CC1)NC2CCCCC2

> <MMDid>
10436

> <Molecular_Formula>
C12H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.183049

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   20.6500  -18.9700    0.0000 O   0  0
   19.4600  -19.6700    0.0000 C   0  0
   18.2700  -18.9700    0.0000 C   0  0
   17.0800  -19.6700    0.0000 O   0  0
   15.8900  -18.9700    0.0000 C   0  0
   14.7000  -19.6700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source_Id>
C14687
DB02249

> <Synonyms>
2-Ethoxyethanol
2-Ethoxyethanol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Ethoxyethanol

> <Canonical_Smiles>
CCOCCO

> <MMDid>
10437

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   15.4700  -20.5800    0.0000 Cl  0  0
   16.6824  -21.2800    0.0000 C   0  0
   17.8779  -20.5896    0.0000 C   0  0
   19.0653  -21.2751    0.0000 O   0  0
   20.2565  -20.5871    0.0000 C   0  0
   21.4460  -21.2738    0.0000 C   0  0
   22.6361  -20.5865    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C14688

> <Synonyms>
Bis(2-chloroethyl)ether
 2,2'-Dichlorethyl ether
 1,5-Dichloro-3-oxapentane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(2-chloroethyl)ether

> <Canonical_Smiles>
ClCCOCCCl

> <MMDid>
10438

> <Molecular_Formula>
C4H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.99522042

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   21.5837  -19.6309    0.0000 O   0  0
   22.8145  -20.3415    0.0000 C   0  0
   24.0280  -19.6407    0.0000 C   0  0
   25.2334  -20.3365    0.0000 O   0  0
   26.4426  -19.6381    0.0000 C   0  0
   27.6500  -20.3352    0.0000 C   0  0
   28.8581  -19.6375    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Source_Id>
C14689

> <Synonyms>
Diethylene glycol
 2,2'-Oxydiethanol
 1,5-Dihydroxy-3-oxapentane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethylene glycol

> <Canonical_Smiles>
OCCOCCO

> <MMDid>
10439

> <Molecular_Formula>
C4H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.062995

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   13.5773  -11.7600    0.0000 N   0  0
   14.7897  -12.4600    0.0000 C   0  0
   16.0022  -11.7600    0.0000 C   0  0
   17.2146  -12.4600    0.0000 N   0  0
   18.4270  -11.7600    0.0000 C   0  0
   19.6395  -12.4600    0.0000 C   0  0
   20.8519  -11.7600    0.0000 N   0  0
   22.0644  -12.4600    0.0000 C   0  0
   23.2768  -11.7600    0.0000 C   0  0
   24.4892  -12.4600    0.0000 N   0  0
   25.7017  -11.7600    0.0000 C   0  0
   26.9141  -12.4600    0.0000 C   0  0
   28.1265  -11.7600    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source_Id>
C14690

> <Synonyms>
Tetraethylenepentamine
 1,11-Diamino-3,6,9-triazaundecane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tetraethylenepentamine

> <Canonical_Smiles>
NCCNCCNCCNCCN

> <MMDid>
10440

> <Molecular_Formula>
C8H23N5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.195345

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   16.4500  -15.5400    0.0000 N   0  0
   17.6624  -16.2400    0.0000 C   0  0
   15.2376  -16.2400    0.0000 C   0  0
   16.4500  -14.1400    0.0000 C   0  0
   17.6624  -13.4400    0.0000 C   0  0
   14.0421  -15.5496    0.0000 C   0  0
   17.6625  -17.6398    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  3  6  1  0
  2  7  1  0
M  END
> <Source_Id>
C14691

> <Synonyms>
Triethylamine
 N,N-Diethylethanamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triethylamine

> <Canonical_Smiles>
CCN(CC)CC

> <MMDid>
10441

> <Molecular_Formula>
C6H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.120449

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   22.3300  -12.6000    0.0000 C   0  0
   23.5424  -13.3000    0.0000 Br  0  0
   21.1176  -13.3000    0.0000 Br  0  0
   22.3300  -11.2000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C14692

> <Synonyms>
Chlorodibromomethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorodibromomethane

> <Canonical_Smiles>
ClC(Br)Br

> <MMDid>
10442

> <Molecular_Formula>
CHBr2Cl

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.81335291

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   23.9741  -19.2632    0.0000 C   0  0
   23.9741  -20.6716    0.0000 C   0  0
   25.1939  -21.3758    0.0000 C   0  0
   26.4135  -20.6716    0.0000 C   0  0
   26.4135  -19.2632    0.0000 C   0  0
   25.1939  -18.5590    0.0000 C   0  0
   22.7545  -18.5590    0.0000 C   0  0
   27.6347  -18.5582    0.0000 C   0  0
   28.8558  -19.4032    0.0000 C   0  0
   27.6347  -17.1506    0.0000 C   0  0
   21.5340  -19.2636    0.0000 C   0  0
   22.7545  -17.1506    0.0000 C   0  0
   25.1939  -22.7842    0.0000 C   0  0
   25.1939  -17.2915    0.0000 O   0  0
   28.9267  -18.2748    0.0000 C   0  0
   21.5329  -17.8548    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
  7 12  1  0
  3 13  1  0
  6 14  1  0
  8 15  1  0
  7 16  1  0
M  END
> <Source_Id>
C14693
D02413

> <Synonyms>
2,6-Di-t-butyl-4-methylphenol
 2,6-Di-tert-butyl-p-cresol
 Butylated hydroxytoluene
 2,6-Bis(1,1-dimethylethyl)-4-methylphenol
 Butylhydroxytoluene
 BHT
Butylated hydroxytoluene (NF)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2,6-Di-t-butyl-4-methylphenol

> <Canonical_Smiles>
Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <MMDid>
10443

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   16.4500  -20.7900    0.0000 C   0  0
   16.4500  -19.3900    0.0000 C   0  0
   15.2600  -21.4900    0.0000 C   0  0
   17.6400  -21.4900    0.0000 C   0  0
   15.2600  -18.6900    0.0000 C   0  0
   17.6400  -18.6900    0.0000 C   0  0
   14.0700  -20.7900    0.0000 C   0  0
   18.9000  -20.7900    0.0000 C   0  0
   14.0700  -19.3900    0.0000 C   0  0
   18.9000  -19.3900    0.0000 C   0  0
   20.0900  -18.6900    0.0000 N   0  0
   21.2800  -19.3900    0.0000 C   0  0
   21.2800  -20.7900    0.0000 C   0  0
   22.5400  -21.4900    0.0000 C   0  0
   23.7300  -20.7900    0.0000 C   0  0
   23.7300  -19.3900    0.0000 C   0  0
   22.5400  -18.6900    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
M  END
> <Source_Id>
C14694

> <Synonyms>
N-Phenyl-2-naphthylamine
 Neozone
 2-Phenylaminonaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Phenyl-2-naphthylamine

> <Canonical_Smiles>
N(c1ccccc1)c2ccc3ccccc3c2

> <MMDid>
10444

> <Molecular_Formula>
C16H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.104799

$$$$

  SciTegic01210910582D

 13 12  0  0  0  0            999 V2000
   19.6000  -13.9300    0.0000 N   0  0
   20.8124  -14.6300    0.0000 C   0  0
   18.3876  -14.6300    0.0000 C   0  0
   19.6000  -12.5300    0.0000 C   0  0
   20.8124  -11.8300    0.0000 C   0  0
   20.8125  -16.0298    0.0000 C   0  0
   17.1921  -13.9396    0.0000 C   0  0
   16.0047  -14.6251    0.0000 O   0  0
   17.1920  -12.5303    0.0000 O   0  0
   22.0079  -12.5204    0.0000 O   0  0
   20.8125  -10.4302    0.0000 O   0  0
   22.0081  -16.7202    0.0000 O   0  0
   19.5832  -16.7397    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
  5 11  2  0
  6 12  2  0
  6 13  1  0
M  END
> <Source_Id>
C14695
DB03040

> <Synonyms>
Nitrilotriacetic acid
 Triglycollamic acid
Nitrilotriacetic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Nitrilotriacetic acid

> <Canonical_Smiles>
OC(=O)CN(CC(=O)O)CC(=O)O

> <MMDid>
10445

> <Molecular_Formula>
C6H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.042989

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   21.9100  -14.2800    0.0000 O   0  0
   20.6500  -14.9800    0.0000 C   0  0
   19.4600  -14.2800    0.0000 C   0  0
   18.2700  -14.9800    0.0000 C   0  0
   17.0100  -14.2800    0.0000 C   0  0
   15.8200  -14.9800    0.0000 C   0  0
   14.6300  -14.2800    0.0000 C   0  0
   13.3700  -14.9800    0.0000 C   0  0
   12.1800  -14.2800    0.0000 C   0  0
   10.9900  -14.9800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C14696
DB03143

> <Synonyms>
1-Nonanol
 n-Nonyl alcohol
 1-Hydroxynonane
Nonan-1-Ol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-Nonanol

> <Canonical_Smiles>
CCCCCCCCCO

> <MMDid>
10446

> <Molecular_Formula>
C9H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.151415

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   14.7000  -18.2700    0.0000 C   0  0
   14.7000  -19.6700    0.0000 C   0  0
   15.9124  -20.3700    0.0000 C   0  0
   17.1249  -19.6700    0.0000 C   0  0
   17.1249  -18.2700    0.0000 C   0  0
   15.9124  -17.5700    0.0000 C   0  0
   13.4876  -20.3700    0.0000 O   0  0
   18.3560  -17.5590    0.0000 C   0  0
   19.5612  -18.2547    0.0000 C   0  0
   20.7435  -17.5719    0.0000 C   0  0
   21.9375  -18.2612    0.0000 C   0  0
   20.7435  -16.1702    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C14697

> <Synonyms>
4-Isopentylphenol
 p-Isoamylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Isopentylphenol

> <Canonical_Smiles>
CC(C)CCc1ccc(O)cc1

> <MMDid>
10447

> <Molecular_Formula>
C11H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.120115

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   22.2260  -19.9247    0.0000 C   0  0
   22.2260  -21.3282    0.0000 C   0  0
   23.4414  -22.0299    0.0000 C   0  0
   24.6568  -21.3282    0.0000 C   0  0
   24.6568  -19.9247    0.0000 C   0  0
   23.4414  -19.2230    0.0000 C   0  0
   21.0106  -22.0299    0.0000 O   0  0
   25.8910  -19.2120    0.0000 C   0  0
   27.0991  -19.9094    0.0000 C   0  0
   28.2843  -19.2249    0.0000 C   0  0
   29.4812  -19.9159    0.0000 C   0  0
   30.6705  -19.2298    0.0000 C   0  0
   31.8835  -19.9305    0.0000 C   0  0
   33.0626  -19.2502    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C14698
DB03941

> <Synonyms>
4-n-Heptylphenol
 p-Heptylphenol
 p-Hydroxyheptylbenzene
Heptanyl-P-Phenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-n-Heptylphenol

> <Canonical_Smiles>
CCCCCCCc1ccc(O)cc1

> <MMDid>
10448

> <Molecular_Formula>
C13H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.151415

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   24.0910  -19.6769    0.0000 C   0  0
   25.2469  -20.3442    0.0000 C   0  0
   22.9352  -20.3442    0.0000 C   0  0
   22.9565  -21.6790    0.0000 C   0  0
   24.0910  -21.0116    0.0000 C   0  0
   25.2524  -21.6695    0.0000 C   0  0
   23.4237  -18.5423    0.0000 C   0  0
   26.5145  -22.0739    0.0000 C   0  0
   27.2891  -20.9986    0.0000 C   0  0
   26.5057  -19.9295    0.0000 C   0  0
   25.0254  -18.7426    0.0000 Cl  0  0
   24.0910  -22.3464    0.0000 Cl  0  0
   21.7902  -19.6952    0.0000 Cl  0  0
   22.3032  -22.8429    0.0000 Cl  0  0
   24.0411  -17.1116    0.0000 Cl  0  0
   22.4893  -17.6080    0.0000 Cl  0  0
   26.9294  -18.6082    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  7  1  0
  2  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  1  0
  1 11  1  0
  5 12  1  0
  3 13  1  0
  4 14  1  0
  7 15  1  0
  7 16  1  0
 10 17  1  0
M  END
> <Source_Id>
C14699

> <Synonyms>
1-Hydroxychlordene
 Chlordene hydroxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydroxychlordene

> <Canonical_Smiles>
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl

> <MMDid>
10449

> <Molecular_Formula>
C10H6Cl6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.85498126

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   25.2116  -19.5829    0.0000 C   0  0
   23.9993  -20.2823    0.0000 C   0  0
   26.4238  -20.2823    0.0000 O   0  0
   25.2116  -18.1842    0.0000 F   0  0
   25.2057  -20.9874    0.0000 F   0  0
   22.7871  -19.5829    0.0000 F   0  0
   24.0052  -21.6811    0.0000 Cl  0  0
   27.6359  -19.5829    0.0000 C   0  0
   28.8661  -20.2935    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
M  END
> <Source_Id>
C14700

> <Synonyms>
2-Chloro-1,1,2-trifluoroethyl ethyl ether
 Ethoxyflurane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-1,1,2-trifluoroethyl ethyl ether

> <Canonical_Smiles>
CCOC(F)(F)C(F)Cl

> <MMDid>
10450

> <Molecular_Formula>
C4H6ClF3O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.00592731

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   24.8308  -19.9558    0.0000 C   0  0
   26.2109  -19.9442    0.0000 C   0  0
   24.1350  -21.1839    0.0000 C   0  0
   24.1116  -18.7395    0.0000 C   0  0
   26.9244  -21.1546    0.0000 C   0  0
   26.9010  -18.7278    0.0000 C   0  0
   22.7374  -21.1839    0.0000 C   0  0
   22.7140  -18.7629    0.0000 C   0  0
   28.3279  -21.1546    0.0000 C   0  0
   28.3045  -18.7803    0.0000 C   0  0
   22.0298  -19.9675    0.0000 N   0  3
   29.0179  -19.9266    0.0000 N   0  3
   20.6380  -19.9792    0.0000 C   0  0
   30.4040  -19.9091    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  8 11  2  0
 10 12  2  0
M  CHG  2  11   1  12   1
M  END
> <Source_Id>
C14701

> <Synonyms>
Paraquat
 1,1'-Dimethyl-4,4'-bipyridinium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Paraquat

> <Canonical_Smiles>
C[n+]1ccc(cc1)c2cc[n+](C)cc2

> <MMDid>
10451

> <Molecular_Formula>
C12H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
186.116796

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   19.5300  -17.5000    0.0000 C   0  0
   19.5300  -18.9000    0.0000 C   0  0
   20.7424  -19.6000    0.0000 C   0  0
   21.9549  -18.9000    0.0000 C   0  0
   21.9549  -17.5000    0.0000 C   0  0
   20.7424  -16.8000    0.0000 C   0  0
   23.1860  -16.7890    0.0000 N   0  3
   23.1860  -19.6110    0.0000 N   0  3
   24.3912  -17.4847    0.0000 O   0  5
   23.1857  -15.4001    0.0000 O   0  0
   24.3912  -18.9153    0.0000 O   0  5
   23.1857  -20.9999    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
M  CHG  4   7   1   8   1   9  -1  11  -1
M  END
> <Source_Id>
C14702

> <Synonyms>
1,2-Dinitrobenzene
 o-Dinitrobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dinitrobenzene

> <Canonical_Smiles>
[O-][N+](=O)c1ccccc1[N+](=O)[O-]

> <MMDid>
10452

> <Molecular_Formula>
C6H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.017108

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   17.5000  -17.8500    0.0000 C   0  0
   17.5000  -19.2500    0.0000 C   0  0
   18.7124  -19.9500    0.0000 C   0  0
   19.9249  -19.2500    0.0000 C   0  0
   19.9249  -17.8500    0.0000 C   0  0
   18.7124  -17.1500    0.0000 C   0  0
   21.1373  -19.9500    0.0000 C   0  0
   22.3497  -19.2500    0.0000 C   0  0
   22.3497  -17.8500    0.0000 C   0  0
   21.1373  -17.1500    0.0000 C   0  0
   18.7124  -15.7502    0.0000 C   0  0
   21.1373  -15.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  6 11  1  0
 10 12  1  0
M  END
> <Source_Id>
C14703

> <Synonyms>
1,8-Dimethylnaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,8-Dimethylnaphthalene

> <Canonical_Smiles>
Cc1cccc2cccc(C)c12

> <MMDid>
10453

> <Molecular_Formula>
C12H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.0939

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   24.8877  -19.9339    0.0000 N   0  0
   25.5570  -18.7099    0.0000 C   0  0
   23.4926  -19.9437    0.0000 C   0  0
   25.6135  -21.1482    0.0000 N   0  0
   27.0086  -21.1385    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
M  END
> <Source_Id>
C14704

> <Synonyms>
N-Nitrosodimethylamine
 Dimethylnitrosamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Nitrosodimethylamine

> <Canonical_Smiles>
CN(C)N=O

> <MMDid>
10454

> <Molecular_Formula>
C2H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.048013

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   24.5877  -19.9268    0.0000 C   0  0
   25.8005  -20.6265    0.0000 C   0  0
   23.3748  -20.6265    0.0000 Cl  0  0
   24.5877  -18.5274    0.0000 Cl  0  0
   24.5818  -21.3320    0.0000 Cl  0  0
   27.0074  -19.9268    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C14705
1112-TETRACHLOROETHANE

> <Synonyms>
1,1,1,2-Tetrachloroethane
1,1,1,2-tetrachloroethane

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,1,1,2-Tetrachloroethane

> <Canonical_Smiles>
ClCC(Cl)(Cl)Cl

> <MMDid>
10455

> <Molecular_Formula>
C2H2Cl4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.89106084

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   25.2000  -19.6028    0.0000 S   0  0
   23.9884  -20.2988    0.0000 O   0  0
   26.4116  -20.2988    0.0000 O   0  0
   22.7705  -19.6028    0.0000 C   0  0
   27.6295  -19.6028    0.0000 C   0  0
   25.2000  -18.2000    0.0000 O   0  0
   25.2000  -21.0000    0.0000 O   0  0
   21.5473  -20.3165    0.0000 C   0  0
   28.8527  -20.3165    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  2  0
  1  7  2  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C14706

> <Synonyms>
Diethyl sulfate
 DES

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diethyl sulfate

> <Canonical_Smiles>
CCOS(=O)(=O)OCC

> <MMDid>
10456

> <Molecular_Formula>
C4H10O4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.029981

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   21.4900  -15.6100    0.0000 C   0  0
   22.7024  -16.3100    0.0000 Br  0  0
   20.2776  -16.3100    0.0000 Br  0  0
   21.4900  -14.2100    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C14707
DB03054

> <Synonyms>
Bromoform
 Tribromomethane
Tribromomethane

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Bromoform

> <Canonical_Smiles>
BrC(Br)Br

> <MMDid>
10457

> <Molecular_Formula>
CHBr3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.7628378

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   15.3300  -14.6300    0.0000 C   0  0
   16.5424  -15.3300    0.0000 Cl  0  0
   14.1176  -15.3300    0.0000 Cl  0  0
   15.3300  -13.2300    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C14708

> <Synonyms>
Bromodichloromethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bromodichloromethane

> <Canonical_Smiles>
ClC(Cl)Br

> <MMDid>
10458

> <Molecular_Formula>
CHBrCl2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.86386802

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   12.6000  -18.6200    0.0000 C   0  0
   12.6000  -17.2200    0.0000 C   0  0
   13.7900  -16.5200    0.0000 C   0  0
   15.0500  -17.2200    0.0000 C   0  0
   15.0500  -18.6200    0.0000 C   0  0
   13.7900  -19.3200    0.0000 C   0  0
   16.2400  -19.3200    0.0000 C   0  0
   17.4300  -18.6200    0.0000 O   0  0
   16.2400  -20.7200    0.0000 O   0  0
   18.6200  -19.3200    0.0000 C   0  0
   19.8100  -18.6200    0.0000 C   0  0
   18.6200  -20.7200    0.0000 C   0  0
   19.8100  -20.0200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
M  END
> <Source_Id>
C14709

> <Synonyms>
1,1-Dimethylethyl benzoate
 tert-Butyl benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Dimethylethyl benzoate

> <Canonical_Smiles>
CC(C)(C)OC(=O)c1ccccc1

> <MMDid>
10459

> <Molecular_Formula>
C11H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.09938

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   21.8400  -19.2500    0.0000 Ni  0  0
   23.2400  -19.2500    0.0000 Cl  0  0
   20.4400  -19.2500    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C14711
NICL2

> <Synonyms>
Nickel chloride
 Nickel(II) chloride
NiCl2

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nickel chloride

> <Canonical_Smiles>
Cl[Ni]Cl

> <MMDid>
10460

> <Molecular_Formula>
Cl2Ni

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.87305332

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.3900  -15.3300    0.0000 C   0  0
   19.3900  -16.7300    0.0000 C   0  0
   20.6024  -17.4300    0.0000 C   0  0
   21.8149  -16.7300    0.0000 C   0  0
   21.8149  -15.3300    0.0000 C   0  0
   20.6024  -14.6300    0.0000 C   0  0
   20.6024  -13.2302    0.0000 N   0  0
   23.0460  -14.6190    0.0000 Cl  0  0
   18.1776  -17.4300    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
M  END
> <Source_Id>
C14712

> <Synonyms>
2,5-Dichloroaniline
 1-Amino-2,5-dichlorobenzene
 2,5-DCA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dichloroaniline

> <Canonical_Smiles>
Nc1cc(Cl)ccc1Cl

> <MMDid>
10461

> <Molecular_Formula>
C6H5Cl2N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.97990442

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   14.4900  -15.8900    0.0000 C   0  0
   14.4900  -17.2900    0.0000 C   0  0
   15.7024  -17.9900    0.0000 C   0  0
   16.9149  -17.2900    0.0000 C   0  0
   16.9149  -15.8900    0.0000 C   0  0
   15.7024  -15.1900    0.0000 C   0  0
   15.7024  -13.7902    0.0000 N   0  0
   18.1460  -15.1790    0.0000 N   0  3
   15.7024  -19.3898    0.0000 N   0  3
   14.4732  -20.0997    0.0000 O   0  5
   16.8980  -20.0802    0.0000 O   0  0
   19.3512  -15.8747    0.0000 O   0  0
   18.1457  -13.7901    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
M  CHG  4   8   1   9   1  10  -1  13  -1
M  END
> <Source_Id>
C14713

> <Synonyms>
2,4-Dinitroaniline
 1-Amino-2,4-dinitrobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dinitroaniline

> <Canonical_Smiles>
Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
10462

> <Molecular_Formula>
C6H5N3O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.028007

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   13.5800  -18.2000    0.0000 C   0  0
   13.5800  -19.6000    0.0000 C   0  0
   14.7924  -20.3000    0.0000 C   0  0
   16.0049  -19.6000    0.0000 C   0  0
   16.0049  -18.2000    0.0000 C   0  0
   14.7924  -17.5000    0.0000 C   0  0
   17.2360  -17.4890    0.0000 C   0  0
   18.4412  -18.1847    0.0000 C   0  0
   17.2357  -16.1001    0.0000 C   0  0
   18.4416  -19.5996    0.0000 C   0  0
   19.6542  -20.2993    0.0000 C   0  0
   20.8665  -19.5989    0.0000 C   0  0
   20.8660  -18.1839    0.0000 C   0  0
   19.6534  -17.4843    0.0000 C   0  0
   16.0114  -15.3934    0.0000 Cl  0  0
   18.4362  -15.4066    0.0000 Cl  0  0
   12.3676  -20.3000    0.0000 Cl  0  0
   22.0668  -17.4903    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
  2 17  1  0
 13 18  1  0
M  END
> <Source_Id>
C14714

> <Synonyms>
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane
 m,p'-DDD

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane

> <Canonical_Smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2cccc(Cl)c2

> <MMDid>
10463

> <Molecular_Formula>
C14H10Cl4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.95366084

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   18.5500  -12.6700    0.0000 C   0  0
   18.5500  -14.0700    0.0000 C   0  0
   19.7624  -14.7700    0.0000 C   0  0
   20.9749  -14.0700    0.0000 C   0  0
   20.9749  -12.6700    0.0000 C   0  0
   19.7624  -11.9700    0.0000 C   0  0
   19.7624  -10.5702    0.0000 O   0  0
   22.2060  -14.7810    0.0000 C   0  0
   19.7624  -16.1698    0.0000 Cl  0  0
   17.3376  -14.7700    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  2 10  1  0
M  END
> <Source_Id>
C14715
D03473

> <Synonyms>
4-Chloro-3,5-dimethylphenol
 Chloroxylenol
Chloroxylenol (USP/INN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-Chloro-3,5-dimethylphenol

> <Canonical_Smiles>
Cc1cc(O)cc(C)c1Cl

> <MMDid>
10464

> <Molecular_Formula>
C8H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.03419271

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   13.7900  -18.0600    0.0000 C   0  0
   13.7900  -19.4600    0.0000 C   0  0
   15.0024  -20.1600    0.0000 C   0  0
   16.2149  -19.4600    0.0000 C   0  0
   16.2149  -18.0600    0.0000 C   0  0
   15.0024  -17.3600    0.0000 C   0  0
   12.5776  -20.1600    0.0000 O   0  0
   17.4460  -17.3490    0.0000 C   0  0
   18.6512  -18.0447    0.0000 O   0  0
   17.4457  -15.9601    0.0000 O   0  0
   19.8335  -17.3619    0.0000 C   0  0
   21.0275  -18.0512    0.0000 C   0  0
   22.2154  -17.3652    0.0000 C   0  0
   23.4065  -18.0529    0.0000 C   0  0
   24.5959  -17.3661    0.0000 C   0  0
   25.7862  -18.0534    0.0000 C   0  0
   21.0277  -19.4597    0.0000 C   0  0
   22.2194  -20.1478    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C14716

> <Synonyms>
2-Ethylhexyl-4-hydroxybenzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Ethylhexyl-4-hydroxybenzoate

> <Canonical_Smiles>
CCCCC(CC)COC(=O)c1ccc(O)cc1

> <MMDid>
10465

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   23.1000  -25.5500    0.0000 C   0  0
   23.1000  -24.1500    0.0000 C   0  0  2  0  0  0
   21.7000  -25.9000    0.0000 C   0  0
   24.2900  -26.2500    0.0000 C   0  0
   21.8400  -23.6600    0.0000 C   0  0
   24.2900  -23.0300    0.0000 C   0  0
   20.9300  -24.7800    0.0000 C   0  0
   21.2100  -27.2300    0.0000 O   0  0
   25.4800  -25.5500    0.0000 C   0  0
   25.5500  -23.6600    0.0000 C   0  0
   26.9500  -23.5900    0.0000 C   0  0
   28.1400  -22.9600    0.0000 C   0  0
   29.3300  -23.5900    0.0000 C   0  0
   30.5200  -22.8900    0.0000 C   0  0
   31.7100  -23.5900    0.0000 C   0  0
   32.9700  -22.8900    0.0000 O   0  0
   31.7800  -24.9900    0.0000 O   0  0
   26.7400  -26.2500    0.0000 C   0  0
   27.9300  -25.5500    0.0000 C   0  0
   29.1200  -26.2500    0.0000 C   0  0
   30.3800  -25.5500    0.0000 C   0  0
   31.5700  -26.2500    0.0000 C   0  0
   32.7600  -25.5500    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  5  7  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14717
HMDB05079
LMFA03010021

> <Synonyms>
15-Deoxy-delta-12,14-PGJ2
 15-Deoxy-delta-12,14-prostaglandin J2
 15-Deoxy-PGJ2
15-deoxy-d-12,14-PGJ2
LMFA03010021

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
15-Deoxy-delta-12,14-PGJ2

> <Canonical_Smiles>
CCCCC\C=C\C=C\1/[C@@H](C\C=C/CCCC(=O)O)C=CC1=O

> <MMDid>
10466

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   13.1600  -16.7300    0.0000 C   0  0
   13.1600  -18.1300    0.0000 C   0  0
   14.3724  -18.8300    0.0000 C   0  0
   15.5849  -18.1300    0.0000 C   0  0
   15.5849  -16.7300    0.0000 C   0  0
   14.3724  -16.0300    0.0000 C   0  0
   11.9476  -18.8300    0.0000 O   0  0
   16.8160  -16.0190    0.0000 C   0  0
   18.0212  -16.7147    0.0000 O   0  0
   16.8157  -14.6301    0.0000 O   0  0
   19.2035  -16.0319    0.0000 C   0  0
   20.3975  -16.7212    0.0000 C   0  0
   21.5854  -16.0352    0.0000 C   0  0
   22.7765  -16.7229    0.0000 C   0  0
   23.9659  -16.0361    0.0000 C   0  0
   25.1562  -16.7234    0.0000 C   0  0
   26.3461  -16.0363    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14718

> <Synonyms>
Heptyl p-hydroxybenzoate
 Heptylparaben

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heptyl p-hydroxybenzoate

> <Canonical_Smiles>
CCCCCCCOC(=O)c1ccc(O)cc1

> <MMDid>
10467

> <Molecular_Formula>
C14H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.141245

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   24.6400  -21.1400    0.0000 C   0  0
   24.6400  -19.7400    0.0000 C   0  0
   23.4500  -21.8400    0.0000 C   0  0
   25.9000  -21.8400    0.0000 C   0  0
   23.4500  -18.9700    0.0000 C   0  0
   25.9000  -18.9700    0.0000 C   0  0
   22.2600  -21.1400    0.0000 C   0  0
   27.1600  -21.1400    0.0000 C   0  0
   22.2600  -19.7400    0.0000 C   0  0
   27.1600  -19.7400    0.0000 C   0  0
   28.3500  -18.9700    0.0000 C   0  0
   21.0000  -21.8400    0.0000 O   0  0
   29.6100  -19.7400    0.0000 C   0  0
   28.3500  -17.5700    0.0000 C   0  0
   27.1600  -16.8700    0.0000 C   0  0
   30.8000  -18.9700    0.0000 C   0  0
   31.9900  -19.7400    0.0000 O   0  0
   30.8000  -17.5700    0.0000 O   0  0
   28.9100  -20.7200    0.0000 C   0  0
   30.3100  -20.7200    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 13 20  1  0
M  END
> <Source_Id>
C14719

> <Synonyms>
Methallenestrilphenol
 N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
 alpha,alpha-Dimethyl-beta-ethylallenolic acid
 beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methallenestrilphenol

> <Canonical_Smiles>
CCC(c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O

> <MMDid>
10468

> <Molecular_Formula>
C17H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.141245

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   11.5500  -16.1000    0.0000 C   0  0
   11.5500  -17.5000    0.0000 C   0  0
   12.7624  -18.2000    0.0000 C   0  0
   13.9749  -17.5000    0.0000 C   0  0
   13.9749  -16.1000    0.0000 C   0  0
   12.7624  -15.4000    0.0000 C   0  0
   15.1873  -18.2000    0.0000 C   0  0
   16.3997  -17.5000    0.0000 C   0  0
   16.3997  -16.1000    0.0000 C   0  0
   15.1873  -15.4000    0.0000 O   0  0
   17.5973  -18.1915    0.0000 C   0  0
   17.5973  -19.5997    0.0000 C   0  0
   18.8098  -20.2997    0.0000 C   0  0
   20.0222  -19.5997    0.0000 C   0  0
   20.0222  -18.1915    0.0000 C   0  0
   18.8097  -17.4915    0.0000 C   0  0
   15.1873  -19.6000    0.0000 C   0  0
   17.5973  -15.4085    0.0000 O   0  0
   10.3376  -15.4000    0.0000 O   0  0
   21.2331  -20.2988    0.0000 O   0  0
   22.4276  -19.6090    0.0000 C   0  0
   13.9769  -20.2988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  1  0
  9 18  2  0
  1 19  1  0
 14 20  1  0
 20 21  1  0
 17 22  1  0
M  END
> <Source_Id>
C14720

> <Synonyms>
4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin

> <Canonical_Smiles>
CCC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(OC)cc3

> <MMDid>
10469

> <Molecular_Formula>
C18H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.10486

$$$$

  SciTegic01210910582D

 46 48  0  0  1  0            999 V2000
   22.6437  -18.3465    0.0000 C   0  0
   21.4892  -19.0074    0.0000 C   0  0
   22.6613  -17.0243    0.0000 C   0  0
   23.7727  -19.0248    0.0000 C   0  0
   20.3406  -18.2080    0.0000 C   0  0
   21.4892  -20.3353    0.0000 C   0  0
   23.8017  -16.3808    0.0000 C   0  0
   21.5242  -16.2935    0.0000 C   0  0
   24.9401  -18.3698    0.0000 C   0  0
   23.8310  -20.3529    0.0000 O   0  0
   20.3812  -16.9138    0.0000 C   0  0
   22.4214  -21.2815    0.0000 O   0  0
   24.9401  -17.0476    0.0000 C   0  0
   23.8192  -15.0469    0.0000 O   0  0
   19.8038  -15.5859    0.0000 C   0  0
   16.8770  -20.3308    0.0000 C   0  0
   26.0946  -16.4040    0.0000 N   0  0
   16.8770  -18.9958    0.0000 C   0  0
   26.1063  -15.0819    0.0000 C   0  0
   18.1085  -18.3349    0.0000 C   0  0  1  0  0  0
   27.3236  -14.4431    0.0000 C   0  0
   24.9691  -14.4152    0.0000 O   0  0
   18.1435  -17.0417    0.0000 C   0  0  1  0  0  0
   27.2710  -13.1267    0.0000 C   0  0
   19.2791  -16.2295    0.0000 C   0  0  2  0  0  0
   16.9761  -16.3808    0.0000 O   0  0
   26.1470  -12.4483    0.0000 C   0  0
   19.3024  -14.9306    0.0000 C   0  0  2  0  0  0
   18.1259  -15.4226    0.0000 C   0  0
   24.9983  -13.0978    0.0000 C   0  0
   20.4511  -14.3104    0.0000 C   0  0  1  0  0  0
   18.1435  -14.2638    0.0000 O   0  0
   23.8658  -12.4191    0.0000 C   0  0  1  0  0  0
   20.4744  -13.0115    0.0000 C   0  0  1  0  0  0
   19.2851  -13.2993    0.0000 C   0  0
   22.7299  -13.0569    0.0000 C   0  0  1  0  0  0
   23.8542  -11.0854    0.0000 C   0  0
   21.6173  -12.3784    0.0000 C   0  0  1  0  0  0
   19.3024  -12.3318    0.0000 O   0  0
   22.7010  -14.3629    0.0000 O   0  0
   21.6114  -11.0390    0.0000 C   0  0
   28.4964  -15.1457    0.0000 C   0  0
   16.9136  -17.6525    0.0000 C   0  0
   15.9009  -21.2883    0.0000 C   0  0
   19.1569  -18.8761    0.0000 O   0  0
   21.5127  -14.8959    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 11 15  1  0
 13 17  1  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 23 25  1  0
 23 26  1  6
 24 27  1  0
 25 28  1  0
 25 29  1  6
 27 30  2  0
 28 31  1  0
 28 32  1  1
 30 33  1  0
 31 34  1  0
 31 35  1  1
 33 36  1  0
 33 37  1  1
 34 38  1  0
 34 39  1  6
 36 40  1  6
 38 41  1  6
  8 11  2  0
  9 13  2  0
 36 38  1  0
 21 42  1  0
  1  2  1  0
 20 43  1  1
  1  3  2  0
 16 44  1  0
  1  4  1  0
  5 45  1  0
 16  6  1  0
  2  5  2  0
  8 46  1  0
M  END
> <Source_Id>
C14721

> <Synonyms>
34a-Deoxy-rifamycin W

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
34a-Deoxy-rifamycin W

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)NC2=CC(=O)c3c(C(=O)\C(=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)c(O)c(C)c(O)c3C2=O

> <MMDid>
10470

> <Molecular_Formula>
C35H45NO10

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.304349

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   23.4390  -19.0639    0.0000 C   0  0
   22.4152  -19.6501    0.0000 C   0  0
   23.4547  -17.8912    0.0000 C   0  0
   24.4404  -19.6656    0.0000 C   0  0
   21.3965  -18.9411    0.0000 C   0  0
   22.4152  -20.8279    0.0000 C   0  0
   24.4661  -17.3205    0.0000 C   0  0
   22.4462  -17.2431    0.0000 C   0  0
   25.4757  -19.0845    0.0000 C   0  0
   24.4300  -20.8434    0.0000 O   0  0
   21.4325  -17.7932    0.0000 C   0  0
   23.2419  -21.6670    0.0000 O   0  0
   25.4757  -17.9119    0.0000 C   0  0
   24.4816  -16.1374    0.0000 O   0  0
   21.4170  -16.6154    0.0000 C   0  0
   19.1139  -20.8183    0.0000 C   0  0
   26.4998  -17.3411    0.0000 N   0  0
   26.5101  -16.1685    0.0000 C   0  0
   27.5277  -15.6019    0.0000 C   0  0
   25.5015  -15.5772    0.0000 O   0  0
   27.5431  -14.4345    0.0000 C   0  0
   26.5462  -13.8327    0.0000 C   0  0
   28.5678  -16.2251    0.0000 C   0  0
   18.2483  -21.6675    0.0000 C   0  0
   20.4166  -19.5337    0.0000 O   0  0
   22.4361  -16.0036    0.0000 O   0  0
   26.5737  -12.6006    0.0000 C   0  0
   25.5125  -11.9560    0.0000 C   0  0  1  0  0  0
   24.4630  -12.6006    0.0000 C   0  0  1  0  0  0
   23.4076  -11.9798    0.0000 C   0  0  2  0  0  0
   22.3523  -12.6006    0.0000 C   0  0  2  0  0  0
   21.2969  -11.9798    0.0000 C   0  0  2  0  0  0
   20.2416  -12.6006    0.0000 C   0  0  1  0  0  0
   19.1862  -11.9798    0.0000 C   0  0
   18.1059  -12.5918    0.0000 C   0  0  2  0  0  0
   18.0959  -13.8335    0.0000 C   0  0  2  0  0  0
   19.1512  -14.4542    0.0000 C   0  0
   20.2314  -13.8423    0.0000 O   0  0
   25.5097  -10.7382    0.0000 C   0  0
   21.2969  -10.7382    0.0000 C   0  0
   23.4076  -10.7382    0.0000 C   0  0
   22.3523  -13.8423    0.0000 O   0  0
   24.4748  -13.8422    0.0000 O   0  0
   17.0582  -11.9754    0.0000 O   0  0
   16.9341  -14.4916    0.0000 C   0  0
   15.6852  -14.9547    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 11 15  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  8 11  2  0
  9 13  2  0
 19 23  1  0
  1  2  1  0
  1  3  2  0
 16 24  1  0
  1  4  1  0
  5 25  1  0
 16  6  1  0
  2  5  2  0
  8 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 38  1  6
 28 39  1  1
 32 40  1  6
 30 41  1  6
 31 42  1  1
 29 43  1  6
 35 44  1  6
 37 16  2  0
 36 45  1  6
 38 45  1  0
 45 46  1  0
M  END
> <Source_Id>
C14722

> <Synonyms>
Rifamycin W-hemiacetal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rifamycin W-hemiacetal

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)NC2=CC(=O)c3c(C(=O)\C(=C\[C@H]4[C@H](O)C[C@@H](OC4O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)c(O)c(C)c(O)c3C2=O

> <MMDid>
10471

> <Molecular_Formula>
C34H41NO11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.267964

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   22.8085  -19.1499    0.0000 C   0  0
   21.7489  -19.7566    0.0000 C   0  0
   22.8247  -17.9363    0.0000 C   0  0
   23.8448  -19.7726    0.0000 C   0  0
   20.6946  -19.0228    0.0000 C   0  0
   21.7489  -20.9755    0.0000 C   0  0
   23.8714  -17.3457    0.0000 C   0  0
   21.7810  -17.2656    0.0000 C   0  0
   24.9163  -19.1713    0.0000 C   0  0
   23.9041  -20.9916    0.0000 O   0  0
   20.7319  -17.8349    0.0000 C   0  0
   22.6045  -21.8439    0.0000 O   0  0
   24.9163  -17.9577    0.0000 C   0  0
   23.8875  -16.1213    0.0000 O   0  0
   20.7159  -16.7560    0.0000 C   0  0
   17.7724  -21.0356    0.0000 C   0  0
   25.9761  -17.3670    0.0000 N   0  0
   25.9868  -16.1535    0.0000 C   0  0
   27.0399  -15.5671    0.0000 C   0  0
   24.9430  -15.5415    0.0000 O   0  0
   27.0559  -14.3589    0.0000 C   0  0
   26.0241  -13.7361    0.0000 C   0  0
   28.1164  -16.2120    0.0000 C   0  0
   16.8765  -21.9144    0.0000 C   0  0
   19.6081  -19.6361    0.0000 O   0  0
   21.7705  -15.8428    0.0000 O   0  0
   26.0526  -12.4610    0.0000 C   0  0
   24.9544  -11.7939    0.0000 C   0  0  1  0  0  0
   23.8682  -12.4610    0.0000 C   0  0  1  0  0  0
   22.7760  -11.8185    0.0000 C   0  0  2  0  0  0
   21.6838  -12.4610    0.0000 C   0  0  1  0  0  0
   20.5916  -11.8185    0.0000 C   0  0  1  0  0  0
   19.4994  -12.4610    0.0000 C   0  0
   18.4072  -11.8185    0.0000 O   0  0
   17.2892  -12.4519    0.0000 C   0  0
   17.2788  -13.7369    0.0000 C   0  0
   18.3710  -14.3793    0.0000 C   0  0
   19.4889  -13.7460    0.0000 C   0  0
   24.9515  -10.5336    0.0000 C   0  0
   20.5916  -10.5336    0.0000 C   0  0
   22.7760  -10.5336    0.0000 C   0  0
   21.6838  -13.7460    0.0000 O   0  0
   23.8804  -13.7459    0.0000 O   0  0
   16.2049  -11.8140    0.0000 O   0  0
   20.6043  -14.6120    0.0000 C   0  0
   18.3430  -15.6734    0.0000 O   0  0
   17.2754  -19.8177    0.0000 C   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 11 15  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 21 22  1  0
  8 11  2  0
  9 13  2  0
 19 23  1  0
  1  2  1  0
  1  3  2  0
 16 24  1  0
  1  4  1  0
  5 25  1  0
 16  6  1  0
  2  5  2  0
  8 26  1  0
 22 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  1  0
 28 39  1  1
 32 40  1  1
 30 41  1  6
 31 42  1  6
 29 43  1  6
 35 44  2  0
 38 45  1  0
 37 46  1  0
 16 47  2  0
 36 47  1  0
M  END
> <Source_Id>
C14723

> <Synonyms>
Rifamycin Z

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rifamycin Z

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)NC2=CC(=O)c3c(C(=O)\C(=C/C4C(O)C(C)C(OC4=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O)\C)c(O)c(C)c(O)c3C2=O

> <MMDid>
10472

> <Molecular_Formula>
C35H41NO11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.267964

$$$$

  SciTegic01210910582D

 46 49  0  0  0  0            999 V2000
   23.3585  -18.9197    0.0000 C   0  0
   22.1823  -16.8676    0.0000 C   0  0
   22.1764  -18.2323    0.0000 C   0  0
   24.5395  -18.2425    0.0000 C   0  0
   21.0084  -18.9147    0.0000 C   0  0
   21.0098  -20.2818    0.0000 C   0  0
   19.8117  -18.2476    0.0000 C   0  0
   18.6412  -16.2041    0.0000 C   0  0
   19.8152  -16.8931    0.0000 C   0  0
   21.0005  -16.2235    0.0000 C   0  0
   18.6524  -14.8457    0.0000 C   0  0
   19.8375  -14.1763    0.0000 C   0  0
   21.0357  -12.1546    0.0000 C   0  0
   19.8513  -12.8205    0.0000 C   0  0
   22.1992  -12.8444    0.0000 C   0  0
   22.1838  -14.1941    0.0000 O   0  0
   23.3788  -12.1829    0.0000 C   0  0
   24.5361  -12.8710    0.0000 C   0  0
   26.8543  -14.2444    0.0000 C   0  0
   26.8712  -12.9000    0.0000 C   0  0
   25.7120  -12.2134    0.0000 C   0  0
   25.6784  -14.9019    0.0000 C   0  0
   23.3388  -16.1970    0.0000 C   0  0
   24.4879  -16.8865    0.0000 C   0  0
   25.6541  -16.2389    0.0000 N   0  0
   21.9742  -21.2521    0.0000 O   0  0
   17.4592  -16.8818    0.0000 C   0  0
   17.4558  -18.2413    0.0000 C   0  0
   16.2739  -18.9109    0.0000 C   0  0
   16.2645  -20.2666    0.0000 O   0  0
   18.6120  -20.2830    0.0000 C   0  0
   18.6214  -18.9272    0.0000 O   0  0
   18.6034  -21.6440    0.0000 C   0  0
   28.0237  -14.9415    0.0000 C   0  0
   16.2765  -16.1953    0.0000 O   0  0
   17.4568  -15.2370    0.0000 C   0  0
   21.0426  -10.7900    0.0000 C   0  0
   23.3943  -10.8183    0.0000 C   0  0
   17.4798  -14.1537    0.0000 O   0  0
   18.6748  -12.1165    0.0000 O   0  0
   23.3491  -14.8324    0.0000 O   0  0
   20.9881  -14.8557    0.0000 O   0  0
   18.6456  -13.1411    0.0000 C   0  0
   23.3526  -20.2845    0.0000 O   0  0
   24.5109  -14.2015    0.0000 O   0  0
   19.3163  -15.4959    0.0000 C   0  0
  9 10  2  0
 23 24  1  0
 24 25  1  0
 25 22  1  0
 12 11  1  0
  6 26  2  0
 11  8  1  0
 28 27  1  0
 23  2  1  0
  5  3  1  0
 15 13  1  0
 13 14  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 30 31  1  0
 31  6  1  0
 14 12  1  0
 31 33  1  0
  5  7  2  0
 19 34  1  0
  6  5  1  0
 27 35  1  0
  2 10  1  0
 15 16  1  0
  8 36  1  0
 14 40  1  0
 18 17  1  0
 13 37  1  0
 17 15  1  0
 17 38  1  0
 32  7  1  0
 11 39  1  0
  7  9  1  0
  8 27  1  0
  2  3  2  0
 22 19  1  0
 19 20  2  0
 23 41  2  0
 20 21  1  0
 10 42  1  0
 21 18  2  0
 12 43  1  0
  3  1  1  0
  1 44  2  0
  1  4  1  0
 22 45  2  0
  4 24  2  0
  9 46  1  0
M  END
> <Source_Id>
C14724

> <Synonyms>
Demethyl-desacetyl-rifamycin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethyl-desacetyl-rifamycin S

> <Canonical_Smiles>
CC1\C=C\C=C(\C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c4OC(C)(O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O)C(=O)c34

> <MMDid>
10473

> <Molecular_Formula>
C34H41NO11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.267964

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   23.3553  -18.9023    0.0000 C   0  0
   22.1804  -16.8524    0.0000 C   0  0
   22.1745  -18.2156    0.0000 C   0  0
   24.5350  -18.2257    0.0000 C   0  0
   21.0078  -18.8972    0.0000 C   0  0
   21.0092  -20.2628    0.0000 C   0  0
   19.8124  -18.2309    0.0000 C   0  0
   18.6433  -16.1896    0.0000 C   0  0  1  0  0  0
   19.8160  -16.8778    0.0000 C   0  0
   20.9999  -16.2090    0.0000 C   0  0
   18.6545  -14.8328    0.0000 C   0  0  2  0  0  0
   19.8382  -14.1641    0.0000 C   0  0  1  0  0  0
   21.0351  -12.1446    0.0000 C   0  0  1  0  0  0
   19.8520  -12.8097    0.0000 C   0  0  1  0  0  0
   22.1973  -12.8336    0.0000 C   0  0  1  0  0  0
   22.1820  -14.1818    0.0000 O   0  0
   23.3756  -12.1729    0.0000 C   0  0  2  0  0  0
   24.5316  -12.8602    0.0000 C   0  0
   26.8472  -14.2321    0.0000 C   0  0
   26.8641  -12.8892    0.0000 C   0  0
   25.7062  -12.2034    0.0000 C   0  0
   25.6727  -14.8889    0.0000 C   0  0
   23.3357  -16.1826    0.0000 C   0  0
   24.4835  -16.8713    0.0000 C   0  0
   25.6484  -16.2244    0.0000 N   0  0
   21.9725  -21.2321    0.0000 O   0  0
   17.4625  -16.8666    0.0000 C   0  0  2  0  0  0
   17.4592  -18.2246    0.0000 C   0  0
   16.2785  -18.8935    0.0000 C   0  0
   16.2692  -20.2477    0.0000 O   0  0
   18.6141  -20.2640    0.0000 C   0  0
   18.6235  -18.9097    0.0000 O   0  0
   18.6055  -21.6235    0.0000 C   0  0
   28.0154  -14.9285    0.0000 C   0  0
   16.2812  -16.1809    0.0000 O   0  0
   17.4602  -15.2933    0.0000 C   0  0
   21.0420  -10.7814    0.0000 C   0  0
   23.3911  -10.8097    0.0000 C   0  0
   18.6768  -12.1066    0.0000 O   0  0
   23.3460  -14.8195    0.0000 O   0  0
   20.9876  -14.8427    0.0000 O   0  0
   18.5776  -13.1297    0.0000 C   0  0
   23.3494  -20.2655    0.0000 O   0  0
   24.5065  -14.1893    0.0000 O   0  0
   19.1771  -15.4823    0.0000 C   0  0
   17.4170  -14.1040    0.0000 O   0  0
  9 10  2  0
 23 24  2  0
 24 25  1  0
 25 22  1  0
 12 11  1  0
  6 26  2  0
 11  8  1  0
 28 27  1  0
 23  2  1  0
  5  3  1  0
 15 13  1  0
 13 14  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 30 31  1  0
 31  6  1  0
 14 12  1  0
 31 33  1  0
  5  7  2  0
 19 34  1  0
  6  5  1  0
 27 35  1  6
  2 10  1  0
 15 16  1  6
  8 36  1  6
 14 39  1  6
 18 17  1  0
 13 37  1  6
 17 15  1  0
 17 38  1  1
 32  7  1  0
  7  9  1  0
  8 27  1  0
  2  3  2  0
 22 19  1  0
 19 20  2  0
 23 40  1  0
 20 21  1  0
 10 41  1  0
 21 18  2  0
 12 42  1  1
  3  1  1  0
  1 43  1  0
  1  4  2  0
 22 44  2  0
  4 24  1  0
  9 45  1  0
 11 46  1  1
M  END
> <Source_Id>
C14725

> <Synonyms>
Demethyl-desacetyl-rifamycin SV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Demethyl-desacetyl-rifamycin SV

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)Oc4c(C)c(O)c3c2O

> <MMDid>
10474

> <Molecular_Formula>
C34H43NO11

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.283614

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   27.1179  -20.2849    0.0000 C   0  0
   25.8561  -18.2129    0.0000 C   0  0
   28.3142  -19.5564    0.0000 C   0  0
   27.0523  -17.4844    0.0000 C   0  0
   22.2303  -21.7988    0.0000 C   0  0
   22.2674  -20.3986    0.0000 C   0  0
   24.7255  -21.7420    0.0000 C   0  0
   25.8189  -19.6132    0.0000 C   0  0
   28.2813  -18.1562    0.0000 C   0  0
   23.5292  -22.4705    0.0000 C   0  0
   23.4636  -19.6700    0.0000 C   0  0
   24.6928  -20.3418    0.0000 C   0  0
   29.4776  -17.4277    0.0000 O   0  0
   25.9377  -22.4041    0.0000 Cl  0  0
   21.0323  -19.7237    0.0000 Cl  0  0
   21.1390  -22.5058    0.0000 Cl  0  0
   23.4919  -23.8694    0.0000 Cl  0  0
   24.6197  -17.4964    0.0000 Cl  0  0
   27.0196  -16.1000    0.0000 Cl  0  0
   29.5053  -20.2071    0.0000 Cl  0  0
  1  3  2  0
  1  8  1  0
  2  4  1  0
  2  8  2  0
  3  9  1  0
  4  9  2  0
  5  6  2  0
  5 10  1  0
  6 11  1  0
  7 10  2  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
 11 12  2  0
  7 14  1  0
  6 15  1  0
  5 16  1  0
 10 17  1  0
  2 18  1  0
  4 19  1  0
  3 20  1  0
M  END
> <Source_Id>
C14726

> <Synonyms>
2,2',3,3',4',5,5'-heptachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,3',4',5,5'-heptachloro-4-biphenylol

> <Canonical_Smiles>
Oc1c(Cl)cc(c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10475

> <Molecular_Formula>
C12H3Cl7O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
7

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.80035897

$$$$

  SciTegic01210910582D

 49 52  0  0  1  0            999 V2000
   23.9704  -18.9141    0.0000 C   0  0
   22.8329  -16.8524    0.0000 C   0  0
   22.7618  -18.2031    0.0000 C   0  0
   25.1790  -18.2031    0.0000 C   0  0
   21.6243  -18.9141    0.0000 C   0  0
   21.6243  -20.2648    0.0000 C   0  0
   20.4158  -18.2031    0.0000 C   0  0
   19.2783  -16.2125    0.0000 C   0  0  1  0  0  0
   20.4158  -16.8524    0.0000 C   0  0
   21.6243  -16.2125    0.0000 C   0  0
   19.2783  -14.7907    0.0000 C   0  0  2  0  0  0
   20.4869  -14.1508    0.0000 C   0  0  1  0  0  0
   21.6243  -12.1602    0.0000 C   0  0  1  0  0  0
   20.4869  -12.8000    0.0000 C   0  0  1  0  0  0
   22.8329  -12.8000    0.0000 C   0  0  1  0  0  0
   22.8329  -14.1508    0.0000 O   0  0
   23.9704  -12.1602    0.0000 C   0  0  2  0  0  0
   25.1790  -12.8711    0.0000 C   0  0
   27.4541  -14.2219    0.0000 C   0  0
   27.4541  -12.8711    0.0000 C   0  0
   26.3166  -12.2313    0.0000 C   0  0
   26.3166  -14.8618    0.0000 C   0  0
   23.9704  -16.1414    0.0000 C   0  0
   25.1079  -16.8524    0.0000 C   0  0
   26.2454  -16.2125    0.0000 N   0  0
   22.6197  -21.1890    0.0000 O   0  0
   18.0697  -16.8524    0.0000 C   0  0  2  0  0  0
   18.0697  -18.2031    0.0000 C   0  0
   16.9322  -18.9141    0.0000 C   0  0
   16.8611  -20.2648    0.0000 O   0  0
   19.2072  -20.2648    0.0000 C   0  0
   19.2783  -18.9141    0.0000 O   0  0
   19.2072  -21.6156    0.0000 C   0  0
   28.6627  -14.9328    0.0000 C   0  0
   16.9322  -16.1414    0.0000 O   0  0
   18.0697  -15.3616    0.0000 C   0  0
   21.6954  -10.8094    0.0000 C   0  0
   24.0415  -10.8094    0.0000 C   0  0
   19.2783  -12.0891    0.0000 O   0  0
   23.9704  -14.7907    0.0000 O   0  0
   21.6243  -14.8618    0.0000 O   0  0
   19.2783  -13.2299    0.0000 C   0  0
   23.9704  -20.2648    0.0000 O   0  0
   25.1079  -14.1508    0.0000 O   0  0
   19.8558  -15.5016    0.0000 C   0  0
   18.0697  -14.1508    0.0000 O   0  0
   16.8611  -13.4399    0.0000 C   0  0
   15.6525  -14.1508    0.0000 C   0  0
   16.8611  -12.0180    0.0000 O   0  0
  9 10  2  0
 23 24  2  0
 24 25  1  0
 25 22  1  0
 12 11  1  0
  6 26  2  0
 11  8  1  0
 28 27  1  0
 23  2  1  0
  5  3  1  0
 15 13  1  0
 13 14  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 30 31  1  0
 31  6  1  0
 14 12  1  0
 31 33  1  0
  5  7  2  0
 19 34  1  0
  6  5  1  0
 27 35  1  6
  2 10  1  0
 15 16  1  6
  8 36  1  6
 14 39  1  6
 18 17  1  0
 13 37  1  6
 17 15  1  0
 17 38  1  1
 32  7  1  0
  7  9  1  0
  8 27  1  0
  2  3  2  0
 22 19  1  0
 19 20  2  0
 23 40  1  0
 20 21  1  0
 10 41  1  0
 21 18  2  0
 12 42  1  1
  3  1  1  0
  1 43  1  0
  1  4  2  0
 22 44  2  0
  4 24  1  0
  9 45  1  0
 11 46  1  1
 46 47  1  0
 47 48  1  0
 47 49  2  0
M  END
> <Source_Id>
C14727

> <Synonyms>
27-O-Demethyl-rifamycin SV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
27-O-Demethyl-rifamycin SV

> <Canonical_Smiles>
C[C@H]1\C=C\C=C(\C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)Oc4c(C)c(O)c3c2O

> <MMDid>
10476

> <Molecular_Formula>
C36H45NO12

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.294179

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   17.7800  -19.6700    0.0000 C   0  0
   17.7800  -21.0700    0.0000 C   0  0
   18.9924  -21.7700    0.0000 C   0  0
   20.2049  -21.0700    0.0000 C   0  0
   20.2049  -19.6700    0.0000 C   0  0
   18.9924  -18.9700    0.0000 C   0  0
   21.4360  -18.9590    0.0000 C   0  0
   22.6412  -19.6547    0.0000 C   0  0
   23.8535  -18.9546    0.0000 C   0  0
   23.8535  -17.5546    0.0000 C   0  0
   22.6483  -16.8589    0.0000 C   0  0
   21.4359  -17.5590    0.0000 C   0  0
   25.0714  -16.8512    0.0000 O   0  0
   20.2164  -16.8549    0.0000 Cl  0  0
   22.6485  -15.4704    0.0000 Cl  0  0
   25.0851  -19.6654    0.0000 Cl  0  0
   21.4360  -21.7810    0.0000 Cl  0  0
   18.9924  -23.1698    0.0000 Cl  0  0
   16.5676  -21.7700    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
 11 15  1  0
  9 16  1  0
  4 17  1  0
  3 18  1  0
  2 19  1  0
M  END
> <Source_Id>
C14728

> <Synonyms>
2,2',3,3',4',5-Hexachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,3',4',5-Hexachloro-4-biphenylol

> <Canonical_Smiles>
Oc1c(Cl)cc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl

> <MMDid>
10477

> <Molecular_Formula>
C12H4Cl6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.83933126

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   22.1574  -20.3340    0.0000 C   0  0
   22.1574  -21.7314    0.0000 C   0  0
   23.3676  -22.4301    0.0000 C   0  0
   24.5779  -21.7314    0.0000 C   0  0
   24.5779  -20.3340    0.0000 C   0  0
   23.3676  -19.6353    0.0000 C   0  0
   25.8067  -19.6243    0.0000 C   0  0
   27.0097  -20.3187    0.0000 C   0  0
   28.2198  -19.6199    0.0000 C   0  0
   28.2198  -18.2225    0.0000 C   0  0
   27.0168  -17.5280    0.0000 C   0  0
   25.8066  -18.2268    0.0000 C   0  0
   29.4355  -17.5203    0.0000 O   0  0
   27.0170  -16.1421    0.0000 Cl  0  0
   29.4492  -20.3294    0.0000 Cl  0  0
   25.8067  -22.4411    0.0000 Cl  0  0
   23.3676  -23.8274    0.0000 Cl  0  0
   20.9473  -22.4301    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
  9 15  1  0
  4 16  1  0
  3 17  1  0
  2 18  1  0
M  END
> <Source_Id>
C14729

> <Synonyms>
2',3,3',4',5-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3,3',4',5-Pentachloro-4-biphenylol

> <Canonical_Smiles>
Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl

> <MMDid>
10478

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   22.1621  -20.3383    0.0000 C   0  0
   22.1621  -21.7360    0.0000 C   0  0
   23.3725  -22.4348    0.0000 C   0  0
   24.5831  -21.7360    0.0000 C   0  0
   24.5831  -20.3383    0.0000 C   0  0
   23.3725  -19.6394    0.0000 C   0  0
   25.8121  -19.6284    0.0000 C   0  0
   27.0154  -20.3230    0.0000 C   0  0
   28.2257  -19.6240    0.0000 C   0  0
   28.2257  -18.2263    0.0000 C   0  0
   27.0225  -17.5317    0.0000 C   0  0
   25.8120  -18.2306    0.0000 C   0  0
   29.4417  -17.5240    0.0000 O   0  0
   27.0227  -16.1455    0.0000 Cl  0  0
   29.4554  -20.3337    0.0000 Cl  0  0
   25.8121  -22.4458    0.0000 Cl  0  0
   20.9517  -22.4348    0.0000 Cl  0  0
   24.6002  -17.5310    0.0000 Cl  0  0
   20.9842  -19.6587    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
  9 15  1  0
  4 16  1  0
  2 17  1  0
 12 18  1  0
  1 19  1  0
M  END
> <Source_Id>
C14730

> <Synonyms>
2,2',3,4',5,5'-Hexachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,4',5,5'-Hexachloro-4-biphenylol

> <Canonical_Smiles>
Oc1c(Cl)cc(c(Cl)c1Cl)c2cc(Cl)c(Cl)cc2Cl

> <MMDid>
10479

> <Molecular_Formula>
C12H4Cl6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.83933126

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0  2  0  0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   30.5390  -18.6141    0.0000 Br  0  0
   19.8448  -23.4274    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
 16 20  1  6
  2 21  1  0
M  END
> <Source_Id>
C14731

> <Synonyms>
16alpha-Bromo-17beta-estradiol
 16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Bromo-17beta-estradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O

> <MMDid>
10480

> <Molecular_Formula>
C18H23BrO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.0881426

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   22.3596  -14.8102    0.0000 C   0  0
   21.0755  -14.8160    0.0000 C   0  0
   23.4604  -15.4552    0.0000 C   0  0
   22.3301  -13.4843    0.0000 O   0  0
   19.9629  -15.4731    0.0000 C   0  0
   24.5672  -14.8102    0.0000 C   0  0
   18.8444  -14.8279    0.0000 C   0  0
   25.6739  -15.4552    0.0000 C   0  0
   17.5719  -14.8339    0.0000 C   0  0
   26.7806  -14.8102    0.0000 C   0  0
   16.4711  -16.9940    0.0000 C   0  0
   27.8932  -15.4494    0.0000 O   0  0
   26.7806  -13.5319    0.0000 O   0  0
   17.4891  -19.1956    0.0000 C   0  0
   18.7734  -19.1896    0.0000 C   0  0
   19.8742  -18.5386    0.0000 C   0  0
   20.9866  -19.1719    0.0000 C   0  0
   22.2532  -19.1659    0.0000 C   0  0
   23.3481  -18.5209    0.0000 C   0  0
   24.4428  -19.1541    0.0000 C   0  0
   25.5378  -18.5149    0.0000 C   0  0
   26.6385  -19.1482    0.0000 C   0  0
   27.7334  -18.5031    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14732
HMDB10217
LMFA03060011

> <Synonyms>
5-OxoETE
 (6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid
 5-Oxoeicosatetraenoic acid
 5-Oxoicosatetraenoic acid
5-KETE
LMFA03060011

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-OxoETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(=O)O

> <MMDid>
10481

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   22.1621  -20.3383    0.0000 C   0  0
   22.1621  -21.7360    0.0000 C   0  0
   23.3725  -22.4348    0.0000 C   0  0
   24.5831  -21.7360    0.0000 C   0  0
   24.5831  -20.3383    0.0000 C   0  0
   23.3725  -19.6394    0.0000 C   0  0
   25.8121  -19.6284    0.0000 C   0  0
   27.0154  -20.3230    0.0000 C   0  0
   28.2257  -19.6240    0.0000 C   0  0
   28.2257  -18.2263    0.0000 C   0  0
   27.0225  -17.5317    0.0000 C   0  0
   25.8120  -18.2306    0.0000 C   0  0
   25.8121  -22.4458    0.0000 Cl  0  0
   23.3725  -23.8324    0.0000 Cl  0  0
   20.9517  -22.4348    0.0000 Cl  0  0
   20.9842  -19.6587    0.0000 Cl  0  0
   27.0225  -16.1000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  3 14  1  0
  2 15  1  0
  1 16  1  0
 11 17  1  0
M  END
> <Source_Id>
C14733

> <Synonyms>
2',3',4',5'-Tetrachloro-3-biphenylol
 2',3',4',5'-Tetrachloro-3-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3',4',5'-Tetrachloro-3-biphenylol

> <Canonical_Smiles>
Oc1cccc(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10482

> <Molecular_Formula>
C12H6Cl4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.91727584

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   22.7385  -20.3533    0.0000 C   0  0
   22.7385  -21.7521    0.0000 C   0  0
   23.9498  -22.4514    0.0000 C   0  0
   25.1613  -21.7521    0.0000 C   0  0
   25.1613  -20.3533    0.0000 C   0  0
   23.9498  -19.6539    0.0000 C   0  0
   26.3912  -19.6429    0.0000 C   0  0
   27.5954  -20.3380    0.0000 C   0  0
   28.8066  -19.6385    0.0000 C   0  0
   28.8066  -18.2398    0.0000 C   0  0
   27.6025  -17.5447    0.0000 C   0  0
   26.3911  -18.2441    0.0000 C   0  0
   26.3912  -22.4624    0.0000 Cl  0  0
   21.5597  -19.6732    0.0000 Cl  0  0
   27.6025  -16.1119    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  1 14  1  0
 11 15  1  0
M  END
> <Source_Id>
C14734

> <Synonyms>
2',5'-Dichloro-3-biphenylol
 2',5'-Dichloro-3-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',5'-Dichloro-3-biphenylol

> <Canonical_Smiles>
Oc1cccc(c1)c2cc(Cl)ccc2Cl

> <MMDid>
10483

> <Molecular_Formula>
C12H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.99522042

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   22.8057  -21.0508    0.0000 C   0  0
   22.8057  -22.4494    0.0000 C   0  0
   24.0168  -23.1486    0.0000 C   0  0
   25.2282  -22.4494    0.0000 C   0  0
   25.2282  -21.0508    0.0000 C   0  0
   24.0168  -20.3515    0.0000 C   0  0
   26.4579  -20.3405    0.0000 C   0  0
   27.6620  -21.0355    0.0000 C   0  0
   28.8730  -20.3361    0.0000 C   0  0
   28.8730  -18.9375    0.0000 C   0  0
   27.6691  -18.2425    0.0000 C   0  0
   26.4578  -18.9418    0.0000 C   0  0
   26.4579  -23.1596    0.0000 Cl  0  0
   21.6270  -20.3708    0.0000 Cl  0  0
   25.2592  -18.2502    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  4 13  1  0
  1 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C14736

> <Synonyms>
2',5'-Dichloro-2-biphenylol
 2',5'-Dichloro-2-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',5'-Dichloro-2-biphenylol

> <Canonical_Smiles>
Oc1ccccc1c2cc(Cl)ccc2Cl

> <MMDid>
10484

> <Molecular_Formula>
C12H8Cl2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.99522042

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   22.1536  -20.3405    0.0000 C   0  0
   22.1536  -21.7375    0.0000 C   0  0
   23.3633  -22.4359    0.0000 C   0  0
   24.5732  -21.7375    0.0000 C   0  0
   24.5732  -20.3405    0.0000 C   0  0
   23.3633  -19.6422    0.0000 C   0  0
   25.8015  -19.6311    0.0000 C   0  0
   27.0041  -20.3253    0.0000 C   0  0
   28.2137  -19.6267    0.0000 C   0  0
   28.2137  -18.2298    0.0000 C   0  0
   27.0112  -17.5357    0.0000 C   0  0
   25.8014  -18.2342    0.0000 C   0  0
   20.9478  -22.4337    0.0000 O   0  0
   29.4376  -17.5229    0.0000 Cl  0  0
   23.3629  -23.8699    0.0000 Cl  0  0
   20.9295  -19.6333    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  2 13  1  0
 10 14  1  0
  3 15  1  0
  1 16  1  0
M  END
> <Source_Id>
C14737

> <Synonyms>
4,3',5'-Trichloro-4'-biphenol
 3,4',5-Trichloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,3',5'-Trichloro-4'-biphenol

> <Canonical_Smiles>
Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)cc2

> <MMDid>
10485

> <Molecular_Formula>
C12H7Cl3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.95624813

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   21.4350  -19.1336    0.0000 C   0  0
   21.4350  -20.5350    0.0000 C   0  0
   22.6485  -21.2357    0.0000 C   0  0
   23.8622  -20.5350    0.0000 C   0  0
   23.8622  -19.1336    0.0000 C   0  0
   22.6485  -18.4329    0.0000 C   0  0
   25.1951  -20.9680    0.0000 C   0  0
   26.0188  -19.8343    0.0000 C   0  0
   25.1951  -18.7006    0.0000 C   0  0
   27.3908  -19.8343    0.0000 C   0  0
   28.0915  -21.0479    0.0000 C   0  0
   29.4929  -21.0479    0.0000 C   0  0
   30.1936  -19.8343    0.0000 C   0  0
   29.4929  -18.6207    0.0000 C   0  0
   28.0915  -18.6207    0.0000 C   0  0
   25.6266  -17.3725    0.0000 C   0  0
   20.2214  -18.4329    0.0000 O   0  0
   25.6266  -22.2961    0.0000 C   0  0
   27.0074  -22.5896    0.0000 C   0  0
   31.5698  -19.8339    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  0
  1 17  1  0
  7 18  1  0
 18 19  1  0
 13 20  1  0
M  END
> <Source_Id>
C14738

> <Synonyms>
Indanestrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Indanestrol

> <Canonical_Smiles>
CCC1C(C(C)c2cc(O)ccc12)c3ccc(O)cc3

> <MMDid>
10486

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   24.5918  -19.2763    0.0000 C   0  0
   24.6031  -20.6702    0.0000 C   0  0
   23.3728  -18.5822    0.0000 C   0  0
   25.8164  -21.3700    0.0000 C   0  0
   22.1595  -19.2763    0.0000 C   0  0
   23.3728  -17.1768    0.0000 C   0  0
   25.8164  -22.7698    0.0000 C   0  0
   27.0295  -20.6643    0.0000 C   0  0
   20.9466  -18.5822    0.0000 C   0  0
   22.1595  -16.4710    0.0000 C   0  0
   27.0354  -23.4696    0.0000 C   0  0
   28.2483  -21.3641    0.0000 C   0  0
   20.9466  -17.1768    0.0000 C   0  0
   28.2483  -22.7638    0.0000 C   0  0
   25.8131  -18.5594    0.0000 C   0  0
   27.0312  -19.2510    0.0000 C   0  0
   23.3916  -21.3766    0.0000 C   0  0
   22.1959  -20.6929    0.0000 C   0  0
   19.7427  -16.4843    0.0000 O   0  0
   29.4782  -23.4709    0.0000 O   0  0
   29.4897  -20.6452    0.0000 O   0  0
   19.7375  -19.2834    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 11 14  2  0
 10 13  1  0
 12 14  1  0
  1 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 13 19  1  0
 14 20  1  0
 12 21  1  0
  9 22  1  0
M  END
> <Source_Id>
C14739

> <Synonyms>
alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol
 3,4,3',4'-Tetrahydroxy-alpha,alpha'-diethylstilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(O)c(O)c1)\c2ccc(O)c(O)c2

> <MMDid>
10487

> <Molecular_Formula>
C18H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.13616

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   25.2429  -19.2380    0.0000 C   0  0
   25.2542  -20.6291    0.0000 C   0  0
   24.0264  -18.5453    0.0000 C   0  0
   26.4651  -21.3275    0.0000 C   0  0
   22.8155  -19.2380    0.0000 C   0  0
   24.0264  -17.1427    0.0000 C   0  0
   26.4651  -22.7246    0.0000 C   0  0
   27.6758  -20.6232    0.0000 C   0  0
   21.6050  -18.5453    0.0000 C   0  0
   22.8155  -16.4383    0.0000 C   0  0
   27.6817  -23.4230    0.0000 C   0  0
   28.8922  -21.3217    0.0000 C   0  0
   21.6050  -17.1427    0.0000 C   0  0
   28.8922  -22.7186    0.0000 C   0  0
   26.4618  -18.5225    0.0000 C   0  0
   27.6775  -19.2128    0.0000 C   0  0
   24.0451  -21.3341    0.0000 C   0  0
   22.8518  -20.6518    0.0000 C   0  0
   20.4035  -16.4515    0.0000 O   0  0
   30.1196  -23.4243    0.0000 O   0  0
   20.3983  -19.2451    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 11 14  2  0
 10 13  1  0
 12 14  1  0
  1 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 13 19  1  0
 14 20  1  0
  9 21  1  0
M  END
> <Source_Id>
C14740

> <Synonyms>
alpha,alpha'-Diethyl-3,4,4'-stilbenetriol
 3,4,4'-Trihydroxy-alpha,alpha'-diethylstilbene
 (E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,alpha'-Diethyl-3,4,4'-stilbenetriol

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(O)c(O)c1)\c2ccc(O)cc2

> <MMDid>
10488

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.141245

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   19.1800  -18.6200    0.0000 C   0  0
   19.1800  -20.0200    0.0000 C   0  0
   20.3924  -20.7200    0.0000 C   0  0
   21.6049  -20.0200    0.0000 C   0  0
   21.6049  -18.6200    0.0000 C   0  0
   20.3924  -17.9200    0.0000 C   0  0
   17.9676  -20.7200    0.0000 O   0  0
   22.8360  -17.9090    0.0000 C   0  0
   24.0412  -18.6047    0.0000 C   0  0
   22.8357  -16.5201    0.0000 C   0  0
   20.3924  -16.5202    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
M  END
> <Source_Id>
C14741

> <Synonyms>
4-Isopropyl-3-methylphenol
 4-Isopropyl-m-cresol
 o-Cymen-5y-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Isopropyl-3-methylphenol

> <Canonical_Smiles>
CC(C)c1ccc(O)cc1C

> <MMDid>
10489

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   16.1000  -18.3400    0.0000 C   0  0
   16.1000  -19.7400    0.0000 C   0  0
   17.3124  -20.4400    0.0000 C   0  0
   18.5249  -19.7400    0.0000 C   0  0
   18.5249  -18.3400    0.0000 C   0  0
   17.3124  -17.6400    0.0000 C   0  0
   19.7560  -17.6290    0.0000 N   0  0
   20.9612  -18.3247    0.0000 C   0  0
   20.9616  -19.7396    0.0000 C   0  0
   22.1742  -20.4393    0.0000 C   0  0
   23.3865  -19.7389    0.0000 C   0  0
   23.3860  -18.3239    0.0000 C   0  0
   22.1734  -17.6243    0.0000 C   0  0
   19.7557  -16.2401    0.0000 N   0  0
   18.5314  -15.5334    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  1  0
 14 15  2  0
M  END
> <Source_Id>
C14742

> <Synonyms>
N-Nitrosodiphenylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Nitrosodiphenylamine

> <Canonical_Smiles>
O=NN(c1ccccc1)c2ccccc2

> <MMDid>
10490

> <Molecular_Formula>
C12H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.079313

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   24.6056  -19.9873    0.0000 C   0  0
   23.3803  -19.2881    0.0000 C   0  0
   24.6056  -21.3986    0.0000 C   0  0
   22.1742  -19.9873    0.0000 C   0  0
   22.4547  -18.1508    0.0000 C   0  0
   24.2068  -18.1455    0.0000 C   0  0
   23.3803  -22.1108    0.0000 C   0  0
   25.8182  -22.0917    0.0000 C   0  0
   22.1742  -21.3986    0.0000 C   0  0
   20.9617  -22.0917    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  9 10  2  0
  7  9  1  0
M  END
> <Source_Id>
C14743

> <Synonyms>
Isophorone
 1,1,3-Trimethyl-3-cyclohexene-5-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isophorone

> <Canonical_Smiles>
CC1=CC(=O)CC(C)(C)C1

> <MMDid>
10491

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   20.2300  -20.0200    0.0000 C   0  0
   20.2300  -21.4200    0.0000 C   0  0
   21.4424  -22.1200    0.0000 C   0  0
   22.6549  -21.4200    0.0000 C   0  0
   22.6549  -20.0200    0.0000 C   0  0
   21.4424  -19.3200    0.0000 C   0  0
   19.0176  -19.3200    0.0000 Cl  0  0
   21.4424  -17.9202    0.0000 Cl  0  0
   21.4424  -23.5198    0.0000 Cl  0  0
   23.8860  -22.1310    0.0000 Cl  0  0
   19.0176  -22.1200    0.0000 C   0  0
   23.8860  -19.3090    0.0000 C   0  0
   25.0912  -20.0047    0.0000 O   0  0
   23.8857  -17.9201    0.0000 O   0  0
   17.8221  -21.4296    0.0000 O   0  0
   19.0175  -23.5198    0.0000 O   0  0
   26.2735  -19.3219    0.0000 C   0  0
   16.6347  -22.1151    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  2 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 11 16  2  0
 13 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C14744

> <Synonyms>
Dacthal
 Chlorthal-dimethyl
 Dimethyl 2,3,5,6-tetrachloroterephthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dacthal

> <Canonical_Smiles>
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl

> <MMDid>
10492

> <Molecular_Formula>
C10H6Cl4O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.90202084

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   19.3900  -15.6800    0.0000 C   0  0
   19.3900  -17.0800    0.0000 C   0  0
   20.6024  -17.7800    0.0000 C   0  0
   21.8149  -17.0800    0.0000 C   0  0
   21.8149  -15.6800    0.0000 C   0  0
   20.6024  -14.9800    0.0000 C   0  0
   18.1776  -17.7800    0.0000 C   0  0
   18.1775  -19.1798    0.0000 C   0  0
   16.8463  -17.3474    0.0000 N   0  0
   16.0234  -18.4798    0.0000 C   0  0
   16.8461  -19.6123    0.0000 C   0  0
   14.6311  -18.6261    0.0000 C   0  0
   14.0616  -19.9050    0.0000 C   0  0
   14.8843  -21.0375    0.0000 C   0  0
   16.2767  -20.8913    0.0000 C   0  0
   14.3067  -22.3334    0.0000 O   0  0
   23.0460  -14.9690    0.0000 O   0  0
   16.8463  -15.9474    0.0000 C   0  0
   15.6571  -15.2609    0.0000 C   0  0
   24.2512  -15.6647    0.0000 C   0  0
   25.4335  -14.9819    0.0000 C   0  0
   24.2516  -17.0796    0.0000 O   0  0
   12.8883  -22.4820    0.0000 C   0  0
   12.0572  -21.3373    0.0000 O   0  0
   12.3215  -23.7538    0.0000 C   0  0
   19.3247  -20.0136    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
 14 16  1  0
  5 17  1  0
  9 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
  8 26  1  0
M  END
> <Source_Id>
C14745

> <Synonyms>
Zindoxifene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zindoxifene

> <Canonical_Smiles>
CCn1c(c(C)c2cc(OC(=O)C)ccc12)c3ccc(OC(=O)C)cc3

> <MMDid>
10493

> <Molecular_Formula>
C21H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.147059

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   13.3700  -17.0800    0.0000 C   0  0
   13.3700  -18.4800    0.0000 C   0  0
   14.5824  -19.1800    0.0000 C   0  0
   15.7949  -18.4800    0.0000 C   0  0
   15.7949  -17.0800    0.0000 C   0  0
   14.5824  -16.3800    0.0000 C   0  0
   12.1576  -19.1800    0.0000 Cl  0  0
   17.0260  -19.1910    0.0000 C   0  0
   17.0260  -16.3690    0.0000 N   0  0
   18.2312  -17.0647    0.0000 C   0  0
   19.4135  -16.3819    0.0000 N   0  0
   20.6075  -17.0712    0.0000 C   0  0
   19.4135  -14.9802    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C14746

> <Synonyms>
Chlorphenamidine
 Chlordimeform
 N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlorphenamidine

> <Canonical_Smiles>
CN(C)\C=N\c1ccc(Cl)cc1C

> <MMDid>
10494

> <Molecular_Formula>
C10H13ClN2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07672571

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   10.7800  -19.1100    0.0000 C   0  0
   10.7800  -20.5100    0.0000 C   0  0
   11.9924  -21.2100    0.0000 C   0  0
   13.2049  -20.5100    0.0000 C   0  0
   13.2049  -19.1100    0.0000 C   0  0
   11.9924  -18.4100    0.0000 C   0  0
   14.4360  -18.3990    0.0000 C   0  0
   15.6412  -19.0947    0.0000 C   0  0
   15.6416  -20.5096    0.0000 C   0  0
   16.8542  -21.2093    0.0000 C   0  0
   18.0665  -20.5089    0.0000 C   0  0
   18.0660  -19.0939    0.0000 C   0  0
   16.8534  -18.3943    0.0000 C   0  0
   11.9924  -17.0102    0.0000 O   0  0
   16.8532  -17.0101    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  6 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C14747

> <Synonyms>
2,2'-Bisphenol F
 Bis(2-hydroxyphenyl)methane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2'-Bisphenol F

> <Canonical_Smiles>
Oc1ccccc1Cc2ccccc2O

> <MMDid>
10495

> <Molecular_Formula>
C13H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.08373

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   18.9074  -16.5105    0.0000 C   0  0
   20.3045  -16.5105    0.0000 C   0  0
   17.6927  -17.2125    0.0000 C   0  0
   21.5190  -17.2125    0.0000 C   0  0
   16.4853  -16.5105    0.0000 C   0  0
   22.7336  -16.5105    0.0000 C   0  0
   15.0812  -16.5105    0.0000 C   0  0
   24.1308  -16.5105    0.0000 C   0  0
   13.8806  -17.2125    0.0000 C   0  0
   25.3451  -17.2125    0.0000 C   0  0
   12.6590  -16.5105    0.0000 C   0  0
   26.5527  -16.5105    0.0000 C   0  0
   11.4443  -17.2125    0.0000 C   0  0
   27.9569  -16.5105    0.0000 C   0  0
   10.2369  -16.5105    0.0000 C   0  0
   29.1714  -17.2125    0.0000 C   0  0
    9.0224  -17.2125    0.0000 O   0  0
   10.2369  -15.1132    0.0000 O   0  0
   30.3790  -16.5105    0.0000 C   0  0
   31.5936  -17.2125    0.0000 C   0  0
   32.8011  -16.5105    0.0000 C   0  0
   34.0414  -17.2217    0.0000 C   0  0
   35.2364  -16.5270    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14748
HMDB05998
LMFA03060009

> <Synonyms>
20-HETE
 (5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid
 20-Hydroxyeicosatetraenoic acid
 20-Hydroxyicosatetraenoic acid
 20-Hydroxy arachidonic acid
20-Hydroxyeicosatetraenoic acid
LMFA03060009

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
20-HETE

> <Canonical_Smiles>
OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10496

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   18.9680  -15.6264    0.0000 C   0  0
   20.3490  -15.6264    0.0000 C   0  0
   17.7674  -16.3204    0.0000 C   0  0
   21.5493  -16.3204    0.0000 C   0  0
   16.5740  -15.6264    0.0000 C   0  0
   22.7498  -15.6264    0.0000 C   0  0
   15.1862  -15.6264    0.0000 C   0  0
   24.1309  -15.6264    0.0000 C   0  0
   13.9995  -16.3204    0.0000 C   0  0
   25.3310  -16.3204    0.0000 C   0  0
   12.7921  -15.6264    0.0000 C   0  0
   26.5246  -15.6264    0.0000 C   0  0
   11.5914  -16.3204    0.0000 C   0  0
   27.9125  -15.6264    0.0000 C   0  0
   10.3981  -15.6264    0.0000 C   0  0
   29.1129  -16.3204    0.0000 C   0  0
    9.1978  -16.3204    0.0000 O   0  0
   10.3981  -14.2454    0.0000 O   0  0
   30.3065  -15.6264    0.0000 C   0  0
   31.5070  -16.3204    0.0000 C   0  0
   32.7005  -15.6264    0.0000 C   0  0  1  0  0  0
   33.9264  -16.3294    0.0000 C   0  0
   32.6963  -14.2100    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
M  END
> <Source_Id>
C14749

> <Synonyms>
19(S)-HETE
 (19S)-Hydroxyeicosatetraenoic acid
 (19S)-Hydroxyicosatetraenoic acid
 (19S)-Hydroxy arachidonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19(S)-HETE

> <Canonical_Smiles>
C[C@@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10497

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   16.6600  -17.2900    0.0000 C   0  0
   16.6600  -18.6900    0.0000 C   0  0
   17.8500  -19.3900    0.0000 C   0  0
   19.1100  -18.6900    0.0000 C   0  0
   19.1100  -17.2900    0.0000 C   0  0
   17.8500  -16.5900    0.0000 C   0  0
   17.8500  -15.1900    0.0000 O   0  0
   15.4700  -19.3900    0.0000 O   0  0
   20.3000  -16.5900    0.0000 C   0  0
   21.4900  -17.2900    0.0000 O   0  0
   22.6800  -16.5900    0.0000 C   0  0  2  0  0  0
   23.8700  -17.2900    0.0000 C   0  0
   25.0600  -16.5900    0.0000 C   0  0
   26.2500  -17.2900    0.0000 C   0  0
   26.2500  -18.6900    0.0000 C   0  0  2  0  0  0
   27.4400  -19.3900    0.0000 O   0  0
   25.0600  -19.3900    0.0000 C   0  0
   23.8700  -18.6900    0.0000 C   0  0
   22.6800  -19.3900    0.0000 C   0  0
   21.4900  -18.6900    0.0000 C   0  0
   20.3000  -19.3900    0.0000 C   0  0
   20.3000  -15.1900    0.0000 O   0  0
   22.6800  -15.1900    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
  9 22  2  0
 11 23  1  1
M  END
> <Source_Id>
C14750

> <Synonyms>
alpha-Zearalenol
 trans-Zearalenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Zearalenol

> <Canonical_Smiles>
C[C@H]1CCC[C@H](O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1

> <MMDid>
10498

> <Molecular_Formula>
C18H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.162375

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.3435  -19.9978    0.0000 C   0  0
   20.3435  -21.4073    0.0000 C   0  0
   21.5416  -22.1121    0.0000 C   0  0
   22.8102  -21.4073    0.0000 C   0  0
   22.8102  -19.9978    0.0000 C   0  0
   21.5416  -19.2930    0.0000 C   0  0
   21.5416  -17.8835    0.0000 O   0  0
   19.1454  -22.1121    0.0000 O   0  0
   24.0083  -19.2930    0.0000 C   0  0
   25.2064  -19.9978    0.0000 O   0  0
   26.4045  -19.2930    0.0000 C   0  0  2  0  0  0
   27.6026  -19.9978    0.0000 C   0  0
   28.8007  -19.2930    0.0000 C   0  0
   29.9988  -19.9978    0.0000 C   0  0
   29.9988  -21.4073    0.0000 C   0  0  1  0  0  0
   31.1970  -22.1121    0.0000 O   0  0
   28.8007  -22.1121    0.0000 C   0  0
   27.6026  -21.4073    0.0000 C   0  0
   26.4045  -22.1121    0.0000 C   0  0
   25.2064  -21.4073    0.0000 C   0  0
   24.0083  -22.1121    0.0000 C   0  0
   24.0083  -17.8835    0.0000 O   0  0
   26.4045  -17.8835    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
  9 22  2  0
 11 23  1  1
M  END
> <Source_Id>
C14751

> <Synonyms>
beta-Zearalenol
 beta-trans-Zearalenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Zearalenol

> <Canonical_Smiles>
C[C@H]1CCC[C@@H](O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1

> <MMDid>
10499

> <Molecular_Formula>
C18H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.162375

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   19.9935  -18.7378    0.0000 C   0  0
   19.9935  -20.1473    0.0000 C   0  0
   21.1916  -20.8521    0.0000 C   0  0
   22.4602  -20.1473    0.0000 C   0  0
   22.4602  -18.7378    0.0000 C   0  0
   21.1916  -18.0330    0.0000 C   0  0
   21.1916  -16.6235    0.0000 O   0  0
   18.7954  -20.8521    0.0000 O   0  0
   23.6583  -18.0330    0.0000 C   0  0
   24.8564  -18.7378    0.0000 O   0  0
   26.0545  -18.0330    0.0000 C   0  0  2  0  0  0
   27.2526  -18.7378    0.0000 C   0  0
   28.4506  -18.0330    0.0000 C   0  0
   29.6487  -18.7378    0.0000 C   0  0
   29.6487  -20.1473    0.0000 C   0  0  2  0  0  0
   30.8469  -20.8521    0.0000 O   0  0
   28.4506  -20.8521    0.0000 C   0  0
   27.2526  -20.1473    0.0000 C   0  0
   26.0545  -20.8521    0.0000 C   0  0
   24.8564  -20.1473    0.0000 C   0  0
   23.6583  -20.8521    0.0000 C   0  0
   23.6583  -16.6235    0.0000 O   0  0
   26.0545  -16.6235    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
  9 22  2  0
 11 23  1  1
M  END
> <Source_Id>
C14752

> <Synonyms>
alpha-Zearalanol
 Zeranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Zearalanol

> <Canonical_Smiles>
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
10500

> <Molecular_Formula>
C18H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.178025

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   19.9936  -18.7379    0.0000 C   0  0
   19.9936  -20.1474    0.0000 C   0  0
   21.1917  -20.8522    0.0000 C   0  0
   22.4603  -20.1474    0.0000 C   0  0
   22.4603  -18.7379    0.0000 C   0  0
   21.1917  -18.0331    0.0000 C   0  0
   21.1917  -16.6236    0.0000 O   0  0
   18.7955  -20.8522    0.0000 O   0  0
   23.6584  -18.0331    0.0000 C   0  0
   24.8565  -18.7379    0.0000 O   0  0
   26.0546  -18.0331    0.0000 C   0  0  2  0  0  0
   27.2527  -18.7379    0.0000 C   0  0
   28.4507  -18.0331    0.0000 C   0  0
   29.6488  -18.7379    0.0000 C   0  0
   29.6488  -20.1474    0.0000 C   0  0  1  0  0  0
   30.8470  -20.8522    0.0000 O   0  0
   28.4507  -20.8522    0.0000 C   0  0
   27.2527  -20.1474    0.0000 C   0  0
   26.0546  -20.8522    0.0000 C   0  0
   24.8565  -20.1474    0.0000 C   0  0
   23.6584  -20.8522    0.0000 C   0  0
   23.6584  -16.6236    0.0000 O   0  0
   26.0546  -16.6236    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
  9 22  2  0
 11 23  1  1
M  END
> <Source_Id>
C14753

> <Synonyms>
beta-Zearalanol
 Taleranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Zearalanol

> <Canonical_Smiles>
C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
10501

> <Molecular_Formula>
C18H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.178025

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   20.3436  -19.9979    0.0000 C   0  0
   20.3436  -21.4074    0.0000 C   0  0
   21.5417  -22.1122    0.0000 C   0  0
   22.8103  -21.4074    0.0000 C   0  0
   22.8103  -19.9979    0.0000 C   0  0
   21.5417  -19.2931    0.0000 C   0  0
   21.5417  -17.8836    0.0000 O   0  0
   19.1455  -22.1122    0.0000 O   0  0
   24.0084  -19.2931    0.0000 C   0  0
   25.2065  -19.9979    0.0000 O   0  0
   26.4046  -19.2931    0.0000 C   0  0  2  0  0  0
   27.6027  -19.9979    0.0000 C   0  0
   28.8007  -19.2931    0.0000 C   0  0
   29.9988  -19.9979    0.0000 C   0  0
   29.9988  -21.4074    0.0000 C   0  0
   31.1970  -22.1122    0.0000 O   0  0
   28.8007  -22.1122    0.0000 C   0  0
   27.6027  -21.4074    0.0000 C   0  0
   26.4046  -22.1122    0.0000 C   0  0
   25.2065  -21.4074    0.0000 C   0  0
   24.0084  -22.1122    0.0000 C   0  0
   24.0084  -17.8836    0.0000 O   0  0
   26.4046  -17.8836    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
  9 22  2  0
 11 23  1  1
M  END
> <Source_Id>
C14754

> <Synonyms>
Zearalanone
 (S)-Zearalanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zearalanone

> <Canonical_Smiles>
C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
10502

> <Molecular_Formula>
C18H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.162375

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   13.0200  -21.0700    0.0000 C   0  0
   13.0200  -22.4700    0.0000 C   0  0
   14.2324  -23.1700    0.0000 C   0  0
   15.4449  -22.4700    0.0000 C   0  0
   15.4449  -21.0700    0.0000 C   0  0
   14.2324  -20.3700    0.0000 C   0  0
   16.6760  -20.3590    0.0000 C   0  0
   17.8812  -21.0547    0.0000 C   0  0
   19.0935  -20.3546    0.0000 C   0  0
   19.0935  -18.9546    0.0000 C   0  0
   17.8883  -18.2589    0.0000 C   0  0
   16.6759  -18.9590    0.0000 C   0  0
   20.3114  -18.2512    0.0000 O   0  0
   15.4564  -18.2549    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
M  END
> <Source_Id>
C14755

> <Synonyms>
2-Chloro-4-biphenylol
 2-Chloro-4-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-4-biphenylol

> <Canonical_Smiles>
Oc1ccc(c(Cl)c1)c2ccccc2

> <MMDid>
10503

> <Molecular_Formula>
C12H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.03419271

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.5480  -20.3505    0.0000 C   0  0
   21.5480  -21.7492    0.0000 C   0  0
   22.7592  -22.4486    0.0000 C   0  0
   23.9706  -21.7492    0.0000 C   0  0
   23.9706  -20.3505    0.0000 C   0  0
   22.7592  -19.6512    0.0000 C   0  0
   25.2006  -19.6402    0.0000 C   0  0
   26.4047  -20.3352    0.0000 C   0  0
   27.6158  -19.6358    0.0000 C   0  0
   27.6158  -18.2371    0.0000 C   0  0
   26.4118  -17.5420    0.0000 C   0  0
   25.2005  -18.2415    0.0000 C   0  0
   28.8326  -17.5343    0.0000 O   0  0
   23.9821  -17.5380    0.0000 Cl  0  0
   26.4112  -16.1702    0.0000 Cl  0  0
   26.4052  -21.7699    0.0000 Cl  0  0
   25.1685  -22.4413    0.0000 Cl  0  0
   22.7591  -18.2700    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 12 14  1  0
 11 15  1  0
  8 16  1  0
  4 17  1  0
  6 18  1  0
M  END
> <Source_Id>
C14756

> <Synonyms>
2,2',3,6,6'-Pentachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3,6,6'-Pentachloro-4-biphenylol

> <Canonical_Smiles>
Oc1cc(Cl)c(c(Cl)c1Cl)c2c(Cl)cccc2Cl

> <MMDid>
10504

> <Molecular_Formula>
C12H5Cl5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.87830355

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0  2  0  0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
   23.3579  -18.6194    0.0000 O   0  0
   22.1619  -19.3100    0.0000 C   0  0
   29.4700  -18.2700    0.0000 C   0  0
   30.7300  -17.9200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10  5  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
 14 21  1  1
 21 22  1  0
 17 23  1  6
 23 24  3  0
M  END
> <Source_Id>
C14757

> <Synonyms>
Moxestrol
 11beta-Methoxy-17alpha-ethinylestradiol
 17alpha-Ethinyl-11beta-methoxy-1,3,5(10)-estratrien-3,17-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Moxestrol

> <Canonical_Smiles>
CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]3CCc4cc(O)ccc4[C@@H]13

> <MMDid>
10505

> <Molecular_Formula>
C21H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.188195

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   21.0487  -21.3705    0.0000 C   0  0
   21.0487  -22.7321    0.0000 C   0  0
   22.2278  -23.4128    0.0000 C   0  0
   23.4068  -22.7321    0.0000 C   0  0
   23.4068  -21.3705    0.0000 C   0  0
   22.2278  -20.6898    0.0000 C   0  0
   24.5860  -23.4128    0.0000 C   0  0
   25.7650  -22.7321    0.0000 C   0  0  2  0  0  0
   25.7650  -21.3705    0.0000 C   0  0  2  0  0  0
   24.5860  -20.6898    0.0000 C   0  0  2  0  0  0
   26.9442  -20.6898    0.0000 C   0  0  1  0  0  0
   26.9442  -19.3284    0.0000 C   0  0  2  0  0  0
   25.7650  -18.6477    0.0000 C   0  0
   24.5860  -19.3284    0.0000 C   0  0
   29.3022  -20.6898    0.0000 C   0  0
   29.3022  -19.3284    0.0000 C   0  0
   28.1231  -18.6477    0.0000 C   0  0  2  0  0  0
   26.9712  -17.9670    0.0000 C   0  0
   28.1283  -17.2862    0.0000 O   0  0
   19.8448  -23.4274    0.0000 O   0  0
   26.9814  -23.4343    0.0000 C   0  0
   28.1634  -22.7517    0.0000 C   0  0
   29.3575  -23.4412    0.0000 C   0  0
   30.5454  -22.7552    0.0000 C   0  0
   31.7365  -23.4429    0.0000 C   0  0
   32.9260  -22.7561    0.0000 C   0  0
   34.1162  -23.4434    0.0000 C   0  0
   35.3061  -22.7564    0.0000 C   0  0
   36.4962  -23.4435    0.0000 C   0  0
   37.6861  -22.7564    0.0000 C   0  0
   38.8761  -23.4436    0.0000 C   0  0
   40.0661  -22.7564    0.0000 N   0  0
   38.8762  -24.8498    0.0000 O   0  0
   41.2561  -23.4436    0.0000 C   0  0
   40.0662  -21.3502    0.0000 C   0  0
   42.4461  -22.7564    0.0000 C   0  0
   43.6361  -23.4436    0.0000 C   0  0
   44.8261  -22.7564    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  2 20  1  0
  8 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 32 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source_Id>
C14758

> <Synonyms>
ICI 164384
 N-n-Butyl-N-methyl-11-[3,17beta-dihydroxyestra-1,3,5(10)-trien- 7alpha-yl]undecanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ICI 164384

> <Canonical_Smiles>
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13

> <MMDid>
10506

> <Molecular_Formula>
C34H55NO3

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.418194

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   19.9500  -17.4300    0.0000 C   0  0
   19.9500  -18.8300    0.0000 C   0  0
   21.1624  -19.5300    0.0000 C   0  0
   22.3749  -18.8300    0.0000 C   0  0
   22.3749  -17.4300    0.0000 C   0  0
   21.1624  -16.7300    0.0000 C   0  0
   23.6060  -16.7190    0.0000 O   0  0
   18.7376  -19.5300    0.0000 N   0  0
   24.8112  -17.4147    0.0000 C   0  0
   24.8116  -18.8296    0.0000 C   0  0
   26.0242  -19.5293    0.0000 C   0  0
   27.2365  -18.8289    0.0000 C   0  0
   27.2360  -17.4139    0.0000 C   0  0
   26.0234  -16.7143    0.0000 C   0  0
   28.4447  -19.5260    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C14759

> <Synonyms>
4-Aminophenyl ether
 4,4'-Oxybisbenzenamine
 4,4'-Oxydianiline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Aminophenyl ether

> <Canonical_Smiles>
Nc1ccc(Oc2ccc(N)cc2)cc1

> <MMDid>
10507

> <Molecular_Formula>
C12H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.094963

$$$$

  SciTegic01210910582D

 38 38  0  0  0  0            999 V2000
   22.5190  -17.8242    0.0000 C   0  0
   22.5190  -19.2145    0.0000 C   0  0
   23.7230  -19.9097    0.0000 C   0  0
   24.9272  -19.2145    0.0000 C   0  0
   24.9272  -17.8242    0.0000 C   0  0
   23.7230  -17.1290    0.0000 C   0  0
   21.3149  -19.9097    0.0000 C   0  0
   21.3149  -21.3001    0.0000 C   0  0
   22.5190  -21.9953    0.0000 C   0  0
   23.7230  -21.3001    0.0000 C   0  0
   26.1498  -19.9206    0.0000 N   0  0
   26.1495  -21.3000    0.0000 N   0  0
   27.3418  -21.9887    0.0000 C   0  0
   27.3416  -23.3854    0.0000 C   0  0
   28.5456  -24.0807    0.0000 C   0  0
   29.7498  -23.3857    0.0000 C   0  0
   29.7500  -21.9890    0.0000 C   0  0
   28.5460  -21.2936    0.0000 C   0  0
   26.1374  -24.0804    0.0000 C   0  0
   26.1372  -25.4708    0.0000 C   0  0
   27.3413  -26.1662    0.0000 C   0  0
   28.5454  -25.4711    0.0000 C   0  0
   30.9530  -24.0806    0.0000 S   0  0
   32.1125  -24.7760    0.0000 O   0  5
   31.6259  -22.8990    0.0000 O   0  0
   30.2355  -25.2626    0.0000 O   0  0
   26.1498  -17.1181    0.0000 O   0  0
   23.7230  -15.7388    0.0000 S   0  0
   22.3104  -15.7386    0.0000 O   0  0
   25.0912  -15.7386    0.0000 O   0  0
   23.7008  -14.3482    0.0000 O   0  5
   20.1276  -21.9857    0.0000 S   0  0
   19.2516  -20.7439    0.0000 O   0  0
   21.1286  -23.3161    0.0000 O   0  0
   19.0431  -22.8990    0.0000 O   0  5
   22.0323  -13.7921    0.0000 Na  0  3
   16.8880  -22.9685    0.0000 Na  0  3
   33.5724  -24.8455    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
  5 27  1  0
  6 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  CHG  6  24  -1  31  -1  35  -1  36   1  37   1  38   1
M  END
> <Source_Id>
C14760

> <Synonyms>
Amaranth

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amaranth

> <Canonical_Smiles>
[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-])c4ccc(cc4cc1S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
10508

> <Molecular_Formula>
C20H11N2Na3O10S3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
603.926896

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   12.5300  -22.0500    0.0000 C   0  0
   12.5300  -23.4500    0.0000 C   0  0
   13.7424  -24.1500    0.0000 C   0  0
   14.9549  -23.4500    0.0000 C   0  0
   14.9549  -22.0500    0.0000 C   0  0
   13.7424  -21.3500    0.0000 C   0  0
   16.1860  -21.3390    0.0000 C   0  0
   17.3912  -22.0347    0.0000 C   0  0
   18.5735  -21.3519    0.0000 C   0  0
   19.7675  -22.0412    0.0000 C   0  0
   20.9554  -21.3552    0.0000 C   0  0
   22.1465  -22.0429    0.0000 C   0  0
   23.3590  -21.3429    0.0000 C   0  0
   23.3590  -19.9429    0.0000 C   0  0
   22.1679  -19.2552    0.0000 C   0  0
   20.9555  -19.9552    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
M  END
> <Source_Id>
C14761

> <Synonyms>
trans,trans-1,4-Diphenyl-1,3-butadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans,trans-1,4-Diphenyl-1,3-butadiene

> <Canonical_Smiles>
C(=C\c1ccccc1)/C=C/c2ccccc2

> <MMDid>
10509

> <Molecular_Formula>
C16H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.10955

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   19.4712  -16.5236    0.0000 C   0  0
   20.6843  -17.2179    0.0000 C   0  0
   18.2516  -17.2241    0.0000 C   0  0
   21.9041  -16.5174    0.0000 C   0  0
   17.0383  -16.5299    0.0000 C   0  0
   23.3050  -16.5174    0.0000 C   0  0
   15.8249  -17.2304    0.0000 C   0  0
   24.5370  -17.1803    0.0000 C   0  0
   14.6117  -16.5361    0.0000 C   0  0
   25.7502  -16.4799    0.0000 C   0  0
   13.3922  -17.2366    0.0000 C   0  0
   27.1513  -16.4799    0.0000 C   0  0  2  0  0  0
   12.1788  -16.5425    0.0000 C   0  0
   28.3833  -17.1490    0.0000 C   0  0
   10.9593  -17.2429    0.0000 O   0  0
   12.1725  -15.1477    0.0000 O   0  0
   29.5715  -16.4173    0.0000 C   0  0
   30.8037  -17.0741    0.0000 C   0  0
   31.9919  -16.3422    0.0000 C   0  0
   33.2239  -16.9990    0.0000 C   0  0
   27.5036  -14.2528    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  1
M  END
> <Source_Id>
C14762
HMDB04667
LMFA01050349

> <Synonyms>
13(S)-HODE
 (13S)-Hydroxyoctadecadienoic acid
 (9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid
13S-hydroxyoctadecadienoic acid
LMFA01050349

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
13(S)-HODE

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
10510

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   24.5850  -19.6378    0.0000 C   0  0
   20.9402  -20.3139    0.0000 C   0  0
   20.9321  -21.7142    0.0000 C   0  0
   22.1447  -22.4247    0.0000 C   0  0
   23.3581  -21.7281    0.0000 C   0  0
   23.3662  -20.3277    0.0000 C   0  0
   22.1607  -19.6241    0.0000 C   0  0
   25.7875  -20.3417    0.0000 C   0  0
   27.0053  -19.6523    0.0000 C   0  0
   28.2076  -20.3588    0.0000 C   0  0
   29.4254  -19.6696    0.0000 C   0  0
   29.4339  -18.2692    0.0000 C   0  0
   28.2245  -17.5582    0.0000 C   0  0
   27.0067  -18.2547    0.0000 C   0  0
   30.6517  -17.5729    0.0000 O   0  0
  2  3  2  0
  1  8  2  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
M  END
> <Source_Id>
C14763

> <Synonyms>
trans-4-Hydroxystilbene
 (E)-4-Stilbenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-4-Hydroxystilbene

> <Canonical_Smiles>
Oc1ccc(\C=C\c2ccccc2)cc1

> <MMDid>
10511

> <Molecular_Formula>
C14H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.088815

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   20.5702  -16.1755    0.0000 C   0  0
   21.7052  -15.3506    0.0000 S   0  0
   21.0091  -17.5034    0.0000 C   0  0
   19.1720  -16.1695    0.0000 S   0  0
   22.8403  -16.1755    0.0000 C   0  0
   22.4073  -17.5034    0.0000 C   0  0
   19.1603  -17.5679    0.0000 N   0  0
   19.1603  -14.7713    0.0000 O   0  0
   17.7679  -16.1695    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  4  9  2  0
  5  6  2  0
M  END
> <Source_Id>
C14764

> <Synonyms>
2-Thiophenesulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Thiophenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1cccs1

> <MMDid>
10512

> <Molecular_Formula>
C4H5NO2S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.976171

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   19.5942  -16.9440    0.0000 C   0  0
   20.7714  -17.6177    0.0000 C   0  0
   18.4108  -17.6237    0.0000 C   0  0
   21.9550  -16.9379    0.0000 C   0  0
   17.2334  -16.9501    0.0000 C   0  0
   23.3144  -16.9379    0.0000 C   0  0
   16.0560  -17.6298    0.0000 C   0  0
   24.5099  -17.5812    0.0000 C   0  0
   14.8787  -16.9561    0.0000 C   0  0
   25.6872  -16.9016    0.0000 C   0  0
   13.6954  -17.6358    0.0000 C   0  0
   27.0467  -16.9016    0.0000 C   0  0
   12.5179  -16.9623    0.0000 C   0  0
   28.2422  -17.5508    0.0000 C   0  0
   11.3345  -17.6419    0.0000 O   0  0
   12.5118  -15.6088    0.0000 O   0  0
   29.3952  -16.8408    0.0000 C   0  0
   30.5909  -17.4782    0.0000 C   0  0
   31.7439  -16.7679    0.0000 C   0  0
   32.9394  -17.4053    0.0000 C   0  0
   27.3886  -15.4405    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  2  0
M  END
> <Source_Id>
C14765
HMDB04668
LMFA02000016

> <Synonyms>
13-OxoODE
 13-KODE
 (9Z,11E)-13-Oxooctadeca-9,11-dienoic acid
13-OxoODE
LMFA02000016

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
13-OxoODE

> <Canonical_Smiles>
CCCCCC(=O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
10513

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910582D

 21 20  0  0  0  0            999 V2000
   19.5273  -16.6004    0.0000 C   0  0
   20.7342  -17.2911    0.0000 C   0  0
   18.3142  -17.2972    0.0000 C   0  0
   21.9476  -16.5942    0.0000 C   0  0
   17.1071  -16.6067    0.0000 C   0  0
   23.1312  -17.2242    0.0000 C   0  0
   15.9001  -17.3035    0.0000 C   0  0
   24.3568  -16.6237    0.0000 C   0  0
   14.6932  -16.6128    0.0000 C   0  0
   25.7037  -17.1870    0.0000 C   0  0
   13.4801  -17.3096    0.0000 C   0  0
   27.1674  -17.1870    0.0000 C   0  0
   12.2729  -16.6192    0.0000 C   0  0
   28.3930  -16.5225    0.0000 C   0  0
   11.0598  -17.3159    0.0000 O   0  0
   12.2667  -15.2316    0.0000 O   0  0
   29.5750  -17.1246    0.0000 C   0  0
   30.8008  -16.4481    0.0000 C   0  0
   31.9828  -17.0499    0.0000 C   0  0
   33.2084  -16.4433    0.0000 C   0  0
   22.0080  -15.2460    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  2  0
M  END
> <Source_Id>
C14766
HMDB04669
LMFA01060177

> <Synonyms>
9-OxoODE
 9-KODE
 (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid
9-OxoODE
LMFA01060177

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
9-OxoODE

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(=O)CCCCCCCC(=O)O

> <MMDid>
10514

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910582D

 21 20  0  0  1  0            999 V2000
   19.5050  -16.4800    0.0000 C   0  0
   20.7235  -17.1773    0.0000 C   0  0
   18.2803  -17.1835    0.0000 C   0  0
   21.9486  -16.4737    0.0000 C   0  0  1  0  0  0
   17.0616  -16.4863    0.0000 C   0  0
   23.1436  -17.1098    0.0000 C   0  0
   15.8429  -17.1898    0.0000 C   0  0
   24.3809  -16.5035    0.0000 C   0  0
   14.6244  -16.4925    0.0000 C   0  0
   25.7408  -17.0722    0.0000 C   0  0
   13.3997  -17.1960    0.0000 C   0  0
   27.2186  -17.0722    0.0000 C   0  0
   12.1809  -16.4990    0.0000 C   0  0
   28.4559  -16.4013    0.0000 C   0  0
   10.9561  -17.2024    0.0000 O   0  0
   12.1746  -15.0980    0.0000 O   0  0
   29.6493  -17.0092    0.0000 C   0  0
   30.8869  -16.3262    0.0000 C   0  0
   32.0803  -16.9338    0.0000 C   0  0
   33.3176  -16.3214    0.0000 C   0  0
   22.0096  -14.8326    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  6
M  END
> <Source_Id>
C14767
HMDB04670
LMFA01050278

> <Synonyms>
9(S)-HODE
 (9S)-Hydroxyoctadecadienoic acid
 (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid
Alpha-dimorphecolic
LMFA01050278

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
9(S)-HODE

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
10515

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   22.3585  -15.7236    0.0000 C   0  0
   21.0904  -15.7294    0.0000 C   0  0
   23.4456  -16.3605    0.0000 C   0  0
   19.9916  -16.3782    0.0000 C   0  0
   24.5386  -15.7236    0.0000 C   0  0
   18.8871  -15.7411    0.0000 C   0  0
   25.6314  -16.3605    0.0000 C   0  0
   17.6305  -15.7470    0.0000 C   0  0
   26.7243  -15.7236    0.0000 C   0  0
   16.5434  -17.5302    0.0000 C   0  0
   27.8230  -16.3548    0.0000 O   0  0
   26.7243  -14.4613    0.0000 O   0  0
   17.5487  -19.3543    0.0000 C   0  0
   18.8169  -19.3484    0.0000 C   0  0
   19.9040  -18.7055    0.0000 C   0  0
   21.0026  -19.3309    0.0000 C   0  0
   22.2534  -19.3250    0.0000 C   0  0
   23.3346  -18.6881    0.0000 C   0  0
   24.4157  -19.3133    0.0000 C   0  0
   25.4970  -18.6821    0.0000 C   0  0
   26.5839  -19.3075    0.0000 C   0  0
   27.6652  -18.6704    0.0000 C   0  0
   21.7700  -14.5600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 23  1  1  0
M  END
> <Source_Id>
C14768
HMDB02190
LMFA03080002
C14768

> <Synonyms>
5,6-EET
 (8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoic acid
 (8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoic acid
5,6-epoxy-8,11,14-eicosatrienoic acid
LMFA03080002
5,6-EET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,6-EET

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(=O)O

> <MMDid>
10516

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   22.3537  -14.9877    0.0000 C   0  0
   21.0263  -14.9938    0.0000 C   0  0
   23.4918  -15.6545    0.0000 C   0  0
   19.8761  -15.6730    0.0000 C   0  0
   24.6359  -14.9877    0.0000 C   0  0
   18.7199  -15.0061    0.0000 C   0  0
   25.7799  -15.6545    0.0000 C   0  0
   17.4045  -15.0123    0.0000 C   0  0
   26.9240  -14.9877    0.0000 C   0  0
   16.2664  -16.8789    0.0000 C   0  0
   28.0741  -15.6486    0.0000 O   0  0
   26.9240  -13.6664    0.0000 O   0  0
   17.3189  -18.7884    0.0000 C   0  0
   18.6464  -18.7823    0.0000 C   0  0
   19.7844  -18.1092    0.0000 C   0  0
   20.9344  -18.7640    0.0000 C   0  0
   22.2438  -18.7578    0.0000 C   0  0
   23.3755  -18.0910    0.0000 C   0  0
   24.5072  -18.7455    0.0000 C   0  0
   25.6392  -18.0848    0.0000 C   0  0
   26.7770  -18.7394    0.0000 C   0  0
   27.9089  -18.0725    0.0000 C   0  0
   18.0826  -13.8073    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23  6  1  0
M  END
> <Source_Id>
C14769
HMDB02232
LMFA03080003
C14769

> <Synonyms>
8,9-EET
 (5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoic acid
 (5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoic acid
8,9-epoxyeicosatrienoic acid
LMFA03080003
8,9-EET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
8,9-EET

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)O

> <MMDid>
10517

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   22.3536  -14.9876    0.0000 C   0  0
   21.0262  -14.9937    0.0000 C   0  0
   23.4917  -15.6544    0.0000 C   0  0
   19.8760  -15.6729    0.0000 C   0  0
   24.6358  -14.9876    0.0000 C   0  0
   18.7198  -15.0060    0.0000 C   0  0
   25.7798  -15.6544    0.0000 C   0  0
   17.4044  -15.0122    0.0000 C   0  0
   26.9239  -14.9876    0.0000 C   0  0
   16.2663  -16.8788    0.0000 C   0  0
   28.0740  -15.6485    0.0000 O   0  0
   26.9239  -13.6663    0.0000 O   0  0
   17.3188  -18.7883    0.0000 C   0  0
   18.6463  -18.7822    0.0000 C   0  0
   19.7843  -18.1091    0.0000 C   0  0
   20.9343  -18.7639    0.0000 C   0  0
   22.2437  -18.7577    0.0000 C   0  0
   23.3754  -18.0909    0.0000 C   0  0
   24.5071  -18.7454    0.0000 C   0  0
   25.6391  -18.0847    0.0000 C   0  0
   26.7769  -18.7393    0.0000 C   0  0
   27.9088  -18.0724    0.0000 C   0  0
   17.9900  -20.3700    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 14 23  1  0
M  END
> <Source_Id>
C14770
LMFA03080004

> <Synonyms>
11,12-EET
 (5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid
 (5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid
LMFA03080004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11,12-EET

> <Canonical_Smiles>
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10518

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   22.3006  -14.1805    0.0000 C   0  0
   21.0013  -14.1864    0.0000 C   0  0
   23.4146  -14.8332    0.0000 C   0  0
   19.8754  -14.8513    0.0000 C   0  0
   24.5345  -14.1805    0.0000 C   0  0
   18.7437  -14.1985    0.0000 C   0  0
   25.6543  -14.8332    0.0000 C   0  0
   17.4561  -14.2045    0.0000 C   0  0
   26.7742  -14.1805    0.0000 C   0  0
   16.3421  -16.0317    0.0000 C   0  0
   27.9000  -14.8274    0.0000 O   0  0
   26.7742  -12.8871    0.0000 O   0  0
   17.3723  -17.9007    0.0000 C   0  0
   18.6718  -17.8948    0.0000 C   0  0
   19.7857  -17.2359    0.0000 C   0  0
   20.9113  -17.8769    0.0000 C   0  0
   22.1930  -17.8708    0.0000 C   0  0
   23.3008  -17.2181    0.0000 C   0  0
   24.4085  -17.8588    0.0000 C   0  0
   25.5166  -17.2120    0.0000 C   0  0
   26.6303  -17.8528    0.0000 C   0  0
   27.7383  -17.2000    0.0000 C   0  0
   21.6300  -19.4600    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 23  1  0
M  END
> <Source_Id>
C14771
HMDB04264
LMFA03080005
C14771

> <Synonyms>
14,15-EET
 (5Z,8Z,11Z)-14,15-Epoxyeicosa-5.8.11-trienoic acid
 (5Z,8Z,11Z)-14,15-Epoxyicosa-5.8.11-trienoic acid
14,15-epoxy-5,8,11-eicosatrienoic acid
LMFA03080005
14,15-EET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
14,15-EET

> <Canonical_Smiles>
CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10519

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   22.3258  -14.9690    0.0000 C   0  0
   21.0000  -14.9751    0.0000 C   0  0
   23.4624  -15.6349    0.0000 C   0  0
   19.8512  -15.6534    0.0000 C   0  0
   24.6051  -14.9690    0.0000 C   0  0
   18.6965  -14.9873    0.0000 C   0  0
   25.7477  -15.6349    0.0000 C   0  0
   17.3827  -14.9935    0.0000 C   0  0
   26.8903  -14.9690    0.0000 C   0  0
   16.2461  -16.8578    0.0000 C   0  0
   28.0390  -15.6290    0.0000 O   0  0
   26.8903  -13.6493    0.0000 O   0  0
   17.2972  -18.7649    0.0000 C   0  0
   18.6231  -18.7588    0.0000 C   0  0
   19.7597  -18.0866    0.0000 C   0  0
   20.9082  -18.7405    0.0000 C   0  0
   22.2160  -18.7343    0.0000 C   0  0
   23.3463  -18.0684    0.0000 C   0  0
   24.4766  -18.7221    0.0000 C   0  0
   25.6071  -18.0622    0.0000 C   0  0
   26.7435  -18.7160    0.0000 C   0  0
   27.8740  -18.0499    0.0000 C   0  0
   20.6292  -13.6300    0.0000 O   0  0
   22.6870  -13.6263    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
  1 24  1  0
M  END
> <Source_Id>
C14772
HMDB02343
LMFA03050004
C14772

> <Synonyms>
5,6-DHET
 (8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoic acid
 (8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoic acid
5,6-DHET
LMFA03050004
5,6-DHET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,6-DHET

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(=O)O

> <MMDid>
10520

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   22.3536  -14.9876    0.0000 C   0  0
   21.0262  -14.9937    0.0000 C   0  0
   23.4917  -15.6544    0.0000 C   0  0
   19.8760  -15.6729    0.0000 C   0  0
   24.6358  -14.9876    0.0000 C   0  0
   18.7198  -15.0060    0.0000 C   0  0
   25.7798  -15.6544    0.0000 C   0  0
   17.4044  -15.0122    0.0000 C   0  0
   26.9239  -14.9876    0.0000 C   0  0
   16.2663  -16.8788    0.0000 C   0  0
   28.0740  -15.6485    0.0000 O   0  0
   26.9239  -13.6663    0.0000 O   0  0
   17.3188  -18.7883    0.0000 C   0  0
   18.6463  -18.7822    0.0000 C   0  0
   19.7843  -18.1091    0.0000 C   0  0
   20.9343  -18.7639    0.0000 C   0  0
   22.2437  -18.7577    0.0000 C   0  0
   23.3754  -18.0909    0.0000 C   0  0
   24.5071  -18.7454    0.0000 C   0  0
   25.6391  -18.0847    0.0000 C   0  0
   26.7769  -18.7393    0.0000 C   0  0
   27.9088  -18.0724    0.0000 C   0  0
   16.7084  -13.7803    0.0000 O   0  0
   19.0835  -13.6364    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
  6 24  1  0
M  END
> <Source_Id>
C14773
HMDB02311
LMFA03050006
C14773

> <Synonyms>
8,9-DHET
 (5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoic acid
 (5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoic acid
8,9-DiHETrE
LMFA03050006
8,9-DHET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
8,9-DHET

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(=O)O

> <MMDid>
10521

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   22.3006  -14.1805    0.0000 C   0  0
   21.0013  -14.1864    0.0000 C   0  0
   23.4146  -14.8332    0.0000 C   0  0
   19.8754  -14.8513    0.0000 C   0  0
   24.5345  -14.1805    0.0000 C   0  0
   18.7437  -14.1985    0.0000 C   0  0
   25.6543  -14.8332    0.0000 C   0  0
   17.4561  -14.2045    0.0000 C   0  0
   26.7742  -14.1805    0.0000 C   0  0
   16.3421  -16.0317    0.0000 C   0  0
   27.9000  -14.8274    0.0000 O   0  0
   26.7742  -12.8871    0.0000 O   0  0
   17.3723  -17.9007    0.0000 C   0  0
   18.6718  -17.8948    0.0000 C   0  0
   19.7857  -17.2359    0.0000 C   0  0
   20.9113  -17.8769    0.0000 C   0  0
   22.1930  -17.8708    0.0000 C   0  0
   23.3008  -17.2181    0.0000 C   0  0
   24.4085  -17.8588    0.0000 C   0  0
   25.5166  -17.2120    0.0000 C   0  0
   26.6303  -17.8528    0.0000 C   0  0
   27.7383  -17.2000    0.0000 C   0  0
   16.6516  -19.3375    0.0000 O   0  0
   19.0518  -19.4824    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 14 24  1  0
M  END
> <Source_Id>
C14774
HMDB02314
LMFA03050008
C14774

> <Synonyms>
11,12-DHET
 (5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid
 (5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid
11,12-DiHETrE
LMFA03050008
11,12-DHET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11,12-DHET

> <Canonical_Smiles>
CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10522

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910582D

 24 23  0  0  0  0            999 V2000
   22.3282  -14.2235    0.0000 C   0  0
   21.0314  -14.2294    0.0000 C   0  0
   23.4401  -14.8750    0.0000 C   0  0
   19.9076  -14.8931    0.0000 C   0  0
   24.5578  -14.2235    0.0000 C   0  0
   18.7781  -14.2415    0.0000 C   0  0
   25.6755  -14.8750    0.0000 C   0  0
   17.4929  -14.2475    0.0000 C   0  0
   26.7933  -14.2235    0.0000 C   0  0
   16.3810  -16.0712    0.0000 C   0  0
   27.9169  -14.8692    0.0000 O   0  0
   26.7933  -12.9326    0.0000 O   0  0
   17.4093  -17.9367    0.0000 C   0  0
   18.7063  -17.9308    0.0000 C   0  0
   19.8181  -17.2731    0.0000 C   0  0
   20.9415  -17.9129    0.0000 C   0  0
   22.2208  -17.9068    0.0000 C   0  0
   23.3265  -17.2554    0.0000 C   0  0
   24.4321  -17.8948    0.0000 C   0  0
   25.5381  -17.2493    0.0000 C   0  0
   26.6497  -17.8888    0.0000 C   0  0
   27.7555  -17.2373    0.0000 C   0  0
   20.5840  -19.4866    0.0000 O   0  0
   22.5935  -19.4706    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  0
M  END
> <Source_Id>
C14775
HMDB02265
LMFA03050010
C14775

> <Synonyms>
14,15-DHET
 (5Z,8Z,11Z)-14,15-Dihydroxyeicosa-5,8,11-trienoic acid
 (5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-trienoic acid
14,15-DiHETrE
LMFA03050010
14,15-DHET

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
14,15-DHET

> <Canonical_Smiles>
CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10523

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   19.5315  -16.5055    0.0000 C   0  0  2  0  0  0
   20.9282  -17.2055    0.0000 C   0  0
   18.3172  -17.2073    0.0000 C   0  0
   22.1423  -16.5073    0.0000 C   0  0
   17.1101  -16.5055    0.0000 C   0  0
   23.3566  -17.2055    0.0000 C   0  0
   15.7065  -16.5055    0.0000 C   0  0
   24.7533  -17.2055    0.0000 C   0  0
   14.5062  -17.2073    0.0000 C   0  0
   25.9673  -16.3673    0.0000 C   0  0
   13.2850  -16.5055    0.0000 C   0  0
   27.1745  -17.1355    0.0000 C   0  0
   12.0707  -17.2073    0.0000 C   0  0
   28.5783  -17.1355    0.0000 C   0  0
   10.8636  -16.5055    0.0000 C   0  0
   29.7924  -16.2973    0.0000 C   0  0
    9.6495  -17.2073    0.0000 O   0  0
   10.8636  -15.1086    0.0000 O   0  0
   30.9996  -17.0655    0.0000 C   0  0
   32.2139  -16.2973    0.0000 C   0  0
   33.4210  -17.0655    0.0000 C   0  0
   34.6353  -16.2973    0.0000 C   0  0
   19.1724  -15.0264    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  6
M  END
> <Source_Id>
C14776
HMDB04679
LMFA03060006

> <Synonyms>
8(S)-HETE
 (5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid
 (5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid
8-HETE
LMFA03060006

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
8(S)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(=O)O

> <MMDid>
10524

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   22.1662  -16.1930    0.0000 C   0  0
   20.9990  -15.4925    0.0000 C   0  0
   19.5515  -15.4925    0.0000 C   0  0
   18.3374  -16.1930    0.0000 C   0  0
   17.1702  -15.4925    0.0000 C   0  0
   15.7694  -15.4925    0.0000 C   0  0
   14.5554  -16.1930    0.0000 C   0  0
   13.3414  -15.4925    0.0000 C   0  0
   12.1274  -16.1930    0.0000 C   0  0
   10.9133  -15.4925    0.0000 C   0  0
    9.6993  -16.1930    0.0000 O   0  0
   10.9133  -14.0917    0.0000 O   0  0
   23.4269  -15.4925    0.0000 C   0  0
   24.6410  -16.1930    0.0000 C   0  0  2  0  0  0
   25.8082  -15.4925    0.0000 C   0  0
   27.0223  -16.1930    0.0000 C   0  0
   28.4231  -16.1930    0.0000 C   0  0
   29.6371  -15.4925    0.0000 C   0  0
   30.8510  -16.1930    0.0000 C   0  0
   32.0651  -15.4925    0.0000 C   0  0
   24.5943  -17.5938    0.0000 O   0  0
   33.2791  -16.1930    0.0000 C   0  0
   34.4930  -15.4925    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  6
 20 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14777
LMFA03060007

> <Synonyms>
12(S)-HETE
 (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
 (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid
LMFA03060007

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12(S)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10525

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   19.5315  -16.5055    0.0000 C   0  0
   20.9282  -16.5055    0.0000 C   0  0
   18.3172  -17.2073    0.0000 C   0  0
   22.1423  -17.2073    0.0000 C   0  0
   17.1101  -16.5055    0.0000 C   0  0
   23.3566  -16.5055    0.0000 C   0  0
   15.7065  -16.5055    0.0000 C   0  0
   24.7533  -16.5055    0.0000 C   0  0
   14.5062  -17.2073    0.0000 C   0  0
   25.9673  -17.2073    0.0000 C   0  0
   13.2850  -16.5055    0.0000 C   0  0
   27.1745  -16.5055    0.0000 C   0  0
   12.0707  -17.2073    0.0000 C   0  0
   28.5783  -16.5055    0.0000 C   0  0
   10.8636  -16.5055    0.0000 C   0  0
   29.7924  -17.2073    0.0000 C   0  0  1  0  0  0
    9.6495  -17.2073    0.0000 O   0  0
   10.8636  -15.1086    0.0000 O   0  0
   30.9996  -16.5055    0.0000 C   0  0
   32.2139  -17.2073    0.0000 C   0  0
   33.4210  -16.5055    0.0000 C   0  0
   34.6353  -17.2073    0.0000 C   0  0
   29.7939  -19.0398    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  1
M  END
> <Source_Id>
C14778
HMDB04680
LMFA03060069

> <Synonyms>
16(R)-HETE
 (5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid
 (5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid
16(R)-HETE
LMFA03060069

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
16(R)-HETE

> <Canonical_Smiles>
CCCC[C@@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10526

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   19.5315  -16.5055    0.0000 C   0  0
   20.9282  -16.5055    0.0000 C   0  0  2  0  0  0
   18.3172  -17.2073    0.0000 C   0  0
   22.1423  -17.2073    0.0000 C   0  0
   17.1101  -16.5055    0.0000 C   0  0
   23.3566  -16.5055    0.0000 C   0  0
   15.7065  -16.5055    0.0000 C   0  0
   24.7533  -16.5055    0.0000 C   0  0
   14.5062  -17.2073    0.0000 C   0  0
   25.9673  -17.2073    0.0000 C   0  0
   13.2850  -16.5055    0.0000 C   0  0
   27.1745  -16.5055    0.0000 C   0  0
   12.0707  -17.2073    0.0000 C   0  0
   28.5783  -16.5055    0.0000 C   0  0
   10.8636  -16.5055    0.0000 C   0  0
   29.7924  -17.2073    0.0000 C   0  0
    9.6495  -17.2073    0.0000 O   0  0
   10.8636  -15.1086    0.0000 O   0  0
   30.9996  -16.5055    0.0000 C   0  0
   32.2139  -17.2073    0.0000 C   0  0
   33.4210  -16.5055    0.0000 C   0  0
   34.6353  -17.2073    0.0000 C   0  0
   21.2874  -14.6064    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  1
M  END
> <Source_Id>
C14779
LMFA03060027

> <Synonyms>
9(S)-HETE
 (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid
 (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid
LMFA03060027

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9(S)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC(=O)O

> <MMDid>
10527

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   19.5300  -16.5200    0.0000 C   0  0
   20.9300  -16.5200    0.0000 C   0  0
   18.3400  -17.2200    0.0000 C   0  0
   22.1200  -17.2200    0.0000 C   0  0
   17.0800  -16.5200    0.0000 C   0  0
   23.3800  -16.5200    0.0000 C   0  0  1  0  0  0
   15.6800  -16.5200    0.0000 C   0  0
   14.4900  -17.2200    0.0000 C   0  0
   13.3000  -16.5200    0.0000 C   0  0
   12.0400  -17.2200    0.0000 C   0  0
   10.8500  -16.5200    0.0000 C   0  0
    9.6600  -17.2200    0.0000 O   0  0
   10.8500  -15.1200    0.0000 O   0  0
   23.3800  -14.5600    0.0000 O   0  0
   24.5700  -17.2200    0.0000 C   0  0
   25.7600  -16.5200    0.0000 C   0  0
   27.0200  -17.2200    0.0000 C   0  0
   28.4200  -17.2200    0.0000 C   0  0
   29.6100  -16.5200    0.0000 C   0  0
   30.8000  -17.2200    0.0000 C   0  0
   31.9900  -16.5200    0.0000 C   0  0
   33.2500  -17.2200    0.0000 C   0  0
   34.4507  -16.5001    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  1
  6 15  1  0
 16 17  1  0
 16 15  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14780
LMFA03060028

> <Synonyms>
11(R)-HETE
 (5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid
 (5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid
LMFA03060028

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
11(R)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10528

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   28.5887  -16.6780    0.0000 C   0  0  2  0  0  0
   27.1821  -16.6780    0.0000 C   0  0
   29.8126  -17.3812    0.0000 C   0  0
   28.9545  -15.3344    0.0000 O   0  0
   25.9724  -17.3812    0.0000 C   0  0
   31.0154  -16.6780    0.0000 C   0  0
   24.7555  -16.6780    0.0000 C   0  0
   32.2321  -17.3812    0.0000 C   0  0
   23.3558  -16.6780    0.0000 C   0  0
   33.4491  -16.6780    0.0000 C   0  0
   22.1389  -17.3812    0.0000 C   0  0
   34.6588  -17.3812    0.0000 C   0  0
   20.9292  -16.6780    0.0000 C   0  0
   19.5226  -16.6780    0.0000 C   0  0
   18.3056  -17.3812    0.0000 C   0  0
   17.0959  -16.6780    0.0000 C   0  0
   15.6893  -16.6780    0.0000 C   0  0
   14.4936  -17.3812    0.0000 C   0  0
   13.2626  -16.6780    0.0000 C   0  0
   12.0459  -17.3812    0.0000 C   0  0
   10.8362  -16.6780    0.0000 C   0  0
    9.6192  -17.3812    0.0000 O   0  0
   10.8362  -15.2784    0.0000 O   0  0
   24.0464  -15.4934    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  9 24  1  0
 24  7  1  0
M  END
> <Source_Id>
C14781
HMDB05050
LMFA03080007

> <Synonyms>
15H-11,12-EETA
 15-Hydroxy-11,12-epoxyeicosatrienoic acid
 (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyeicosa-5,8,13-trienoic acid
 (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyicosa-5,8,13-trienoic acid
15H-11,12-EETA
LMFA03080007

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
15H-11,12-EETA

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1OC1C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10529

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   28.5887  -16.6780    0.0000 C   0  0  2  0  0  0
   27.1821  -16.6780    0.0000 C   0  0
   29.8126  -17.3812    0.0000 C   0  0
   28.9545  -15.3344    0.0000 O   0  0
   25.9724  -17.3812    0.0000 C   0  0
   31.0154  -16.6780    0.0000 C   0  0
   24.7555  -16.6780    0.0000 C   0  0
   32.2321  -17.3812    0.0000 C   0  0
   23.3558  -16.6780    0.0000 C   0  0
   33.4491  -16.6780    0.0000 C   0  0
   22.1389  -17.3812    0.0000 C   0  0
   34.6588  -17.3812    0.0000 C   0  0
   20.9292  -16.6780    0.0000 C   0  0
   19.5226  -16.6780    0.0000 C   0  0
   18.3056  -17.3812    0.0000 C   0  0
   17.0959  -16.6780    0.0000 C   0  0
   15.6893  -16.6780    0.0000 C   0  0
   14.4936  -17.3812    0.0000 C   0  0
   13.2626  -16.6780    0.0000 C   0  0
   12.0459  -17.3812    0.0000 C   0  0
   10.8362  -16.6780    0.0000 C   0  0
    9.6192  -17.3812    0.0000 O   0  0
   10.8362  -15.2784    0.0000 O   0  0
   25.1239  -15.3029    0.0000 O   0  0
   22.9902  -15.3154    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  1  0
  9 25  1  0
M  END
> <Source_Id>
C14782
HMDB04684
LMFA03050017

> <Synonyms>
11,12,15-THETA
 11,12,15-Trihydroxyicosatrienoic acid
 (5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyeicosa-5,8,12-trienoic acid
 (5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyicosa-5,8,12-trienoic acid
11,12,15-THETA; 11,12,15-TriHETrE
LMFA03050017

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11,12,15-THETA

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C(O)C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10530

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   17.7800  -18.3400    0.0000 C   0  0
   17.7800  -19.7400    0.0000 C   0  0
   18.9924  -20.4400    0.0000 C   0  0
   20.2049  -19.7400    0.0000 C   0  0
   20.2049  -18.3400    0.0000 C   0  0
   18.9924  -17.6400    0.0000 C   0  0
   21.4173  -20.4400    0.0000 C   0  0
   22.6297  -19.7400    0.0000 C   0  0
   22.6297  -18.3400    0.0000 C   0  0
   21.4173  -17.6400    0.0000 C   0  0
   21.4173  -16.2400    0.0000 O   0  0
   23.8273  -17.6485    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  2  0
  9 12  2  0
M  END
> <Source_Id>
C14783
CPD-4895

> <Synonyms>
1,2-Naphthoquinone
 1,2-Naphthalenedione
1,2-naphthoquinone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Naphthoquinone

> <Canonical_Smiles>
O=C1C=Cc2ccccc2C1=O

> <MMDid>
10531

> <Molecular_Formula>
C10H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.03678

$$$$

  SciTegic01210910582D

 13 15  0  0  0  0            999 V2000
   17.0100  -17.5700    0.0000 C   0  0
   17.0100  -18.9700    0.0000 C   0  0
   18.2224  -19.6700    0.0000 C   0  0
   19.4349  -18.9700    0.0000 C   0  0
   19.4349  -17.5700    0.0000 C   0  0
   18.2224  -16.8700    0.0000 C   0  0
   20.6473  -19.6700    0.0000 C   0  0
   21.8597  -18.9700    0.0000 C   0  0
   21.8597  -17.5700    0.0000 C   0  0
   20.6473  -16.8700    0.0000 C   0  0
   21.8400  -20.3700    0.0000 O   0  0
   20.6473  -15.4700    0.0000 O   0  0
   23.0573  -16.8785    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  1  0
  8 11  1  0
 10 12  1  0
  9 13  1  0
M  END
> <Source_Id>
C14784
C14784

> <Synonyms>
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene

> <Canonical_Smiles>
OC1C(O)c2ccccc2C3OC13

> <MMDid>
10532

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   15.4700  -16.5900    0.0000 C   0  0
   15.4700  -17.9900    0.0000 C   0  0
   16.6824  -18.6900    0.0000 C   0  0
   17.8949  -17.9900    0.0000 C   0  0
   17.8949  -16.5900    0.0000 C   0  0
   16.6824  -15.8900    0.0000 C   0  0
   19.1073  -18.6900    0.0000 C   0  0
   20.3197  -17.9900    0.0000 C   0  0
   20.3197  -16.5900    0.0000 C   0  0
   19.1073  -15.8900    0.0000 C   0  0
   19.1073  -14.4900    0.0000 O   0  0
   19.1073  -20.0900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
  7 12  1  0
M  END
> <Source_Id>
C14785

> <Synonyms>
1,4-Dihydroxynaphthalene
 1,4-Naphthohydroquinone
 Naphthalene-1,4-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Dihydroxynaphthalene

> <Canonical_Smiles>
Oc1ccc(O)c2ccccc12

> <MMDid>
10533

> <Molecular_Formula>
C10H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.05243

$$$$

  SciTegic01210910582D

 11 13  0  0  1  0            999 V2000
   15.0500  -17.5700    0.0000 C   0  0
   15.0500  -18.9700    0.0000 C   0  0
   16.2624  -19.6700    0.0000 C   0  0
   17.4749  -18.9700    0.0000 C   0  0
   17.4749  -17.5700    0.0000 C   0  0
   16.2624  -16.8700    0.0000 C   0  0
   18.6873  -19.6700    0.0000 C   0  0
   19.8997  -18.9700    0.0000 C   0  0
   19.8997  -17.5700    0.0000 C   0  0  1  0  0  0
   18.6873  -16.8700    0.0000 C   0  0  2  0  0  0
   19.8800  -16.1700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
  9 11  1  1
M  END
> <Source_Id>
C14786
C14787

> <Synonyms>
(1R,2S)-Naphthalene 1,2-oxide
 (1R,2S)-Naphthalene epoxide
(1S,2R)-Naphthalene 1,2-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1R,2S)-Naphthalene 1,2-oxide

> <Canonical_Smiles>
O1[C@H]2C=Cc3ccccc3[C@@H]12

> <MMDid>
10534

> <Molecular_Formula>
C10H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.057515

$$$$

  SciTegic01210910582D

 11 13  0  0  1  0            999 V2000
   15.1200  -18.2000    0.0000 C   0  0
   15.1200  -19.6000    0.0000 C   0  0
   16.3324  -20.3000    0.0000 C   0  0
   17.5449  -19.6000    0.0000 C   0  0
   17.5449  -18.2000    0.0000 C   0  0
   16.3324  -17.5000    0.0000 C   0  0
   18.7573  -20.3000    0.0000 C   0  0
   19.9697  -19.6000    0.0000 C   0  0
   19.9697  -18.2000    0.0000 C   0  0  2  0  0  0
   18.7573  -17.5000    0.0000 C   0  0  1  0  0  0
   19.9500  -16.8000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  6
  9 11  1  6
M  END
> <Source_Id>
C14787
C14786

> <Synonyms>
(1S,2R)-Naphthalene 1,2-oxide
 (1S,2R)-Naphthalene epoxide
(1R,2S)-Naphthalene 1,2-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(1S,2R)-Naphthalene 1,2-oxide

> <Canonical_Smiles>
O1[C@@H]2C=Cc3ccccc3[C@H]12

> <MMDid>
10535

> <Molecular_Formula>
C10H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.057515

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   15.9600  -18.8300    0.0000 C   0  0
   15.9600  -20.2300    0.0000 C   0  0
   17.1724  -20.9300    0.0000 C   0  0
   18.3849  -20.2300    0.0000 C   0  0
   18.3849  -18.8300    0.0000 C   0  0
   17.1724  -18.1300    0.0000 C   0  0
   19.5973  -20.9300    0.0000 C   0  0
   20.8097  -20.2300    0.0000 C   0  0
   20.8097  -18.8300    0.0000 C   0  0
   19.5973  -18.1300    0.0000 C   0  0
   19.5973  -16.7300    0.0000 N   0  0
   20.8118  -16.0288    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
M  END
> <Source_Id>
C14788

> <Synonyms>
1-Nitrosonaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitrosonaphthalene

> <Canonical_Smiles>
O=Nc1cccc2ccccc12

> <MMDid>
10536

> <Molecular_Formula>
C10H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.052764

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   17.5700  -21.4900    0.0000 C   0  0
   17.5700  -22.8900    0.0000 C   0  0
   18.7824  -23.5900    0.0000 C   0  0
   19.9949  -22.8900    0.0000 C   0  0
   19.9949  -21.4900    0.0000 C   0  0
   18.7824  -20.7900    0.0000 C   0  0
   21.2073  -23.5900    0.0000 C   0  0
   22.4197  -22.8900    0.0000 C   0  0
   22.4197  -21.4900    0.0000 C   0  0
   21.2073  -20.7900    0.0000 C   0  0
   21.2073  -19.3900    0.0000 N   0  0
   22.4218  -18.6888    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C14789

> <Synonyms>
N-Hydroxy-1-aminonaphthalene
 1-Naphthylhydroxylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Hydroxy-1-aminonaphthalene

> <Canonical_Smiles>
ONc1cccc2ccccc12

> <MMDid>
10537

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210910582D

 11 12  0  0  0  0            999 V2000
   12.6000  -16.8700    0.0000 C   0  0
   12.6000  -18.2700    0.0000 C   0  0
   13.8124  -18.9700    0.0000 C   0  0
   15.0249  -18.2700    0.0000 C   0  0
   15.0249  -16.8700    0.0000 C   0  0
   13.8124  -16.1700    0.0000 C   0  0
   16.2373  -18.9700    0.0000 C   0  0
   17.4497  -18.2700    0.0000 C   0  0
   17.4497  -16.8700    0.0000 C   0  0
   16.2373  -16.1700    0.0000 C   0  0
   16.2373  -14.7700    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C14790

> <Synonyms>
1-Naphthylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Naphthylamine

> <Canonical_Smiles>
Nc1cccc2ccccc12

> <MMDid>
10538

> <Molecular_Formula>
C10H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.073499

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   17.5000  -19.3200    0.0000 C   0  0
   17.5000  -20.7200    0.0000 C   0  0
   18.6900  -21.4200    0.0000 C   0  0
   19.9500  -20.7200    0.0000 C   0  0
   19.9500  -19.3200    0.0000 C   0  0
   18.6900  -18.6200    0.0000 C   0  0
   21.1400  -21.4200    0.0000 C   0  0
   22.3300  -20.7200    0.0000 C   0  0
   22.3300  -19.3200    0.0000 C   0  0  2  0  0  0
   21.1400  -18.6200    0.0000 C   0  0  2  0  0  0
   21.1400  -17.3600    0.0000 O   0  0
   23.5200  -18.6200    0.0000 S   0  0
   24.7100  -16.1000    0.0000 C   0  0  1  0  0  0
   23.4500  -15.4700    0.0000 C   0  0
   25.9000  -15.4000    0.0000 N   0  0
   24.7100  -17.5000    0.0000 C   0  0
   22.2600  -16.1700    0.0000 N   0  0
   23.5200  -14.0700    0.0000 O   0  0
   27.1600  -16.0300    0.0000 C   0  0
   21.0700  -15.5400    0.0000 C   0  0
   28.3500  -15.3300    0.0000 C   0  0
   27.1600  -17.4300    0.0000 O   0  0
   19.8800  -16.2400    0.0000 C   0  0
   29.5400  -15.9600    0.0000 C   0  0
   18.6200  -15.6100    0.0000 O   0  0
   19.8800  -17.6400    0.0000 O   0  0
   30.7300  -15.1900    0.0000 C   0  0  1  0  0  0
   31.9900  -15.8900    0.0000 C   0  0
   30.7300  -13.7900    0.0000 N   0  0
   33.1100  -15.1200    0.0000 O   0  0
   31.9900  -17.2900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
  9 12  1  6
 13 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 28 31  2  0
 16 12  1  0
M  END
> <Source_Id>
C14791

> <Synonyms>
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10539

> <Molecular_Formula>
C20H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.141323

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   17.3982  -21.6721    0.0000 C   0  0
   17.3982  -23.0752    0.0000 C   0  0
   18.5908  -23.7767    0.0000 C   0  0
   19.8535  -23.0752    0.0000 C   0  0
   19.8535  -21.6721    0.0000 C   0  0
   18.5908  -20.9706    0.0000 C   0  0
   21.0461  -23.7767    0.0000 C   0  0
   22.2387  -23.0752    0.0000 C   0  0
   22.2387  -21.6721    0.0000 C   0  0  1  0  0  0
   21.0461  -20.9706    0.0000 C   0  0  1  0  0  0
   21.0461  -19.7079    0.0000 O   0  0
   23.4313  -20.9706    0.0000 S   0  0
   24.6239  -18.4451    0.0000 C   0  0  1  0  0  0
   23.3611  -17.8137    0.0000 C   0  0
   25.8165  -17.7436    0.0000 N   0  0
   24.6239  -19.8482    0.0000 C   0  0
   22.1685  -18.5153    0.0000 N   0  0
   23.4313  -16.4107    0.0000 O   0  0
   27.0792  -18.3750    0.0000 C   0  0
   20.9759  -17.8839    0.0000 C   0  0
   28.2718  -17.6734    0.0000 C   0  0
   27.0792  -19.7780    0.0000 O   0  0
   19.7834  -18.5854    0.0000 C   0  0
   29.4644  -18.3048    0.0000 C   0  0
   18.5206  -17.9540    0.0000 O   0  0
   19.7834  -19.9885    0.0000 O   0  0
   30.6570  -17.5331    0.0000 C   0  0  1  0  0  0
   31.9198  -18.2346    0.0000 C   0  0
   30.6570  -16.1301    0.0000 N   0  0
   33.0422  -17.4630    0.0000 O   0  0
   31.9198  -19.6377    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  6
  9 12  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 28 31  2  0
 16 12  1  0
M  END
> <Source_Id>
C14792

> <Synonyms>
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10540

> <Molecular_Formula>
C20H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.141323

$$$$

  SciTegic01210910582D

 31 32  0  0  1  0            999 V2000
   17.4300  -21.7000    0.0000 C   0  0
   17.4300  -23.1000    0.0000 C   0  0
   18.6200  -23.8000    0.0000 C   0  0
   19.8800  -23.1000    0.0000 C   0  0
   19.8800  -21.7000    0.0000 C   0  0
   18.6200  -21.0000    0.0000 C   0  0
   21.0700  -23.8000    0.0000 C   0  0
   22.2600  -23.1000    0.0000 C   0  0
   22.2600  -21.7000    0.0000 C   0  0  2  0  0  0
   21.0700  -21.0000    0.0000 C   0  0  2  0  0  0
   21.0700  -19.8100    0.0000 S   0  0
   23.4500  -21.0000    0.0000 O   0  0
   22.3300  -17.6400    0.0000 C   0  0  1  0  0  0
   21.0700  -16.9400    0.0000 C   0  0
   23.5200  -16.8700    0.0000 N   0  0
   22.3300  -19.0400    0.0000 C   0  0
   19.8800  -17.7100    0.0000 N   0  0
   21.1400  -15.5400    0.0000 O   0  0
   24.7800  -17.5700    0.0000 C   0  0
   18.6900  -17.0100    0.0000 C   0  0
   25.9700  -16.8000    0.0000 C   0  0
   24.7800  -18.9700    0.0000 O   0  0
   17.5000  -17.7800    0.0000 C   0  0
   27.1600  -17.4300    0.0000 C   0  0
   16.2400  -17.0800    0.0000 O   0  0
   17.5000  -19.1800    0.0000 O   0  0
   28.3500  -16.6600    0.0000 C   0  0  1  0  0  0
   29.6100  -17.3600    0.0000 C   0  0
   28.3500  -15.2600    0.0000 N   0  0
   30.7300  -16.5900    0.0000 O   0  0
   29.6100  -18.8300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
  9 12  1  6
 13 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 28 31  2  0
 16 11  1  0
M  END
> <Source_Id>
C14793

> <Synonyms>
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10541

> <Molecular_Formula>
C20H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.141323

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   23.6404  -23.6671    0.0000 C   0  0  2  0  0  0
   24.8148  -24.3718    0.0000 C   0  0
   26.0364  -23.6671    0.0000 C   0  0
   27.2579  -24.3718    0.0000 C   0  0  2  0  0  0
   28.4793  -23.6671    0.0000 C   0  0
   29.7009  -24.3718    0.0000 C   0  0
   30.9223  -23.6671    0.0000 C   0  0
   32.1438  -24.3718    0.0000 C   0  0
   33.3654  -23.6671    0.0000 C   0  0
   27.2579  -25.7813    0.0000 O   0  0
   23.6404  -22.3047    0.0000 C   0  0  2  0  0  0
   24.9089  -21.6000    0.0000 C   0  0
   26.1303  -22.3047    0.0000 C   0  0
   27.5397  -22.3047    0.0000 C   0  0
   28.7612  -21.6000    0.0000 C   0  0
   29.9828  -22.3047    0.0000 C   0  0
   31.2512  -21.6000    0.0000 O   0  0
   22.2779  -21.8819    0.0000 C   0  0  2  0  0  0
   21.4792  -23.0094    0.0000 C   0  0
   22.2779  -24.1370    0.0000 C   0  0  1  0  0  0
   21.8255  -20.5471    0.0000 O   0  0
   21.8463  -25.4786    0.0000 O   0  0
   29.9718  -23.4500    0.0000 O   0  0
  1  2  1  1
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  6
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 11  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
  1 20  1  0
 18 21  1  6
 20 22  1  6
 16 23  2  0
M  END
> <Source_Id>
C14794
LMFA03110010

> <Synonyms>
2,3-Dinor-8-iso prostaglandin F2alpha
 2,3-Dinor-8-iso PGF2alpha
LMFA03110010

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Dinor-8-iso prostaglandin F2alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)O

> <MMDid>
10542

> <Molecular_Formula>
C18H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.209325

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   23.6404  -23.6671    0.0000 C   0  0  2  0  0  0
   24.8148  -24.3718    0.0000 C   0  0
   26.0364  -23.6671    0.0000 C   0  0
   27.2579  -24.3718    0.0000 C   0  0  2  0  0  0
   28.4793  -23.6671    0.0000 C   0  0
   29.7009  -24.3718    0.0000 C   0  0
   30.9223  -23.6671    0.0000 C   0  0
   32.1438  -24.3718    0.0000 C   0  0
   33.3654  -23.6671    0.0000 C   0  0
   27.2579  -25.7813    0.0000 O   0  0
   23.6404  -22.3047    0.0000 C   0  0  2  0  0  0
   24.9089  -21.6000    0.0000 C   0  0
   22.2779  -21.8819    0.0000 C   0  0  2  0  0  0
   21.4792  -23.0094    0.0000 C   0  0
   22.2779  -24.1370    0.0000 C   0  0  1  0  0  0
   21.8255  -20.5471    0.0000 O   0  0
   21.8463  -25.4786    0.0000 O   0  0
   26.1100  -22.3300    0.0000 C   0  0
   27.3379  -21.6575    0.0000 C   0  0
   28.5448  -22.3914    0.0000 C   0  0
   29.7808  -21.7147    0.0000 C   0  0
   30.9480  -22.4245    0.0000 O   0  0
   29.8133  -20.3014    0.0000 O   0  0
  1  2  1  1
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  6
 11 12  1  1
  1 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 15  1  0
 13 16  1  6
 15 17  1  6
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C14795
LMFA03010154

> <Synonyms>
2,3-Dinor-8-iso prostaglandin F1alpha
 2,3-Dinor-8-iso PGF1alpha
LMFA03010154

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Dinor-8-iso prostaglandin F1alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O

> <MMDid>
10543

> <Molecular_Formula>
C18H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.224975

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   17.3982  -21.6721    0.0000 C   0  0
   17.3982  -23.0752    0.0000 C   0  0
   18.5908  -23.7767    0.0000 C   0  0
   19.8535  -23.0752    0.0000 C   0  0
   19.8535  -21.6721    0.0000 C   0  0
   18.5908  -20.9706    0.0000 C   0  0
   21.0461  -23.7767    0.0000 C   0  0
   22.2387  -23.0752    0.0000 C   0  0
   22.2387  -21.6721    0.0000 C   0  0  2  0  0  0
   21.0461  -20.9706    0.0000 C   0  0  2  0  0  0
   21.0461  -19.7079    0.0000 O   0  0
   23.4313  -20.9706    0.0000 S   0  0
   24.6239  -18.4451    0.0000 C   0  0  1  0  0  0
   23.3611  -17.8137    0.0000 C   0  0
   25.8165  -17.7436    0.0000 N   0  0
   24.6239  -19.8482    0.0000 C   0  0
   23.4313  -16.4107    0.0000 O   0  0
   27.0792  -18.3750    0.0000 C   0  0
   28.2718  -17.6734    0.0000 C   0  0
   27.0792  -19.7780    0.0000 O   0  0
   22.1809  -18.5025    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
  9 12  1  6
 13 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 16 12  1  0
 14 21  1  0
M  END
> <Source_Id>
C14796

> <Synonyms>
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene

> <Canonical_Smiles>
CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)O

> <MMDid>
10544

> <Molecular_Formula>
C15H17NO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.08783

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   19.8100  -21.5600    0.0000 C   0  0
   19.8100  -22.9600    0.0000 C   0  0
   21.0000  -23.6600    0.0000 C   0  0
   22.2600  -22.9600    0.0000 C   0  0
   22.2600  -21.5600    0.0000 C   0  0
   21.0000  -20.8600    0.0000 C   0  0
   23.4500  -23.6600    0.0000 C   0  0
   24.6400  -22.9600    0.0000 C   0  0
   24.6400  -21.5600    0.0000 C   0  0  2  0  0  0
   23.4500  -20.8600    0.0000 C   0  0  2  0  0  0
   23.4500  -19.6000    0.0000 S   0  0
   25.8300  -20.8600    0.0000 O   0  0
   24.6400  -17.5000    0.0000 C   0  0  1  0  0  0
   23.3800  -16.8700    0.0000 C   0  0
   25.8300  -16.8000    0.0000 N   0  0
   24.6400  -18.9000    0.0000 C   0  0
   23.4500  -15.4700    0.0000 O   0  0
   27.0900  -17.4300    0.0000 C   0  0
   28.2800  -16.7300    0.0000 C   0  0
   27.0900  -18.8300    0.0000 O   0  0
   22.1900  -17.5700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
  9 12  1  6
 13 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 14 21  1  0
 16 11  1  0
M  END
> <Source_Id>
C14797

> <Synonyms>
(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene

> <Canonical_Smiles>
CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)O

> <MMDid>
10545

> <Molecular_Formula>
C15H17NO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.08783

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   19.8187  -21.5654    0.0000 C   0  0
   19.8187  -22.9661    0.0000 C   0  0
   21.0093  -23.6664    0.0000 C   0  0
   22.2699  -22.9661    0.0000 C   0  0
   22.2699  -21.5654    0.0000 C   0  0
   21.0093  -20.8651    0.0000 C   0  0
   23.4605  -23.6664    0.0000 C   0  0
   24.6510  -22.9661    0.0000 C   0  0
   24.6510  -21.5654    0.0000 C   0  0  1  0  0  0
   23.4605  -20.8651    0.0000 C   0  0  1  0  0  0
   23.4605  -19.6045    0.0000 O   0  0
   25.8416  -20.8651    0.0000 S   0  0
   27.0322  -18.3439    0.0000 C   0  0  1  0  0  0
   25.7715  -17.7135    0.0000 C   0  0
   28.2228  -17.6436    0.0000 N   0  0
   27.0322  -19.7446    0.0000 C   0  0
   25.8416  -16.3129    0.0000 O   0  0
   29.4834  -18.2739    0.0000 C   0  0
   30.6739  -17.5735    0.0000 C   0  0
   29.4834  -19.6745    0.0000 O   0  0
   24.5933  -18.4012    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  6
  9 12  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  1
 14 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 16 12  1  0
 14 21  1  0
M  END
> <Source_Id>
C14798

> <Synonyms>
(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene

> <Canonical_Smiles>
CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)O

> <MMDid>
10546

> <Molecular_Formula>
C15H17NO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.08783

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   31.2429  -21.9473    0.0000 C   0  0
   31.2429  -23.3588    0.0000 C   0  0
   32.4427  -24.0646    0.0000 C   0  0
   33.7131  -23.3588    0.0000 C   0  0
   33.7131  -21.9473    0.0000 C   0  0
   32.4427  -21.2416    0.0000 C   0  0
   34.9129  -24.0646    0.0000 C   0  0
   36.1127  -23.3588    0.0000 C   0  0
   36.1127  -21.9473    0.0000 C   0  0  2  0  0  0
   34.9129  -21.2416    0.0000 C   0  0  2  0  0  0
   34.9129  -19.9712    0.0000 S   0  0
   37.3124  -21.2416    0.0000 O   0  0
   36.1127  -17.8539    0.0000 C   0  0
   34.8423  -17.2188    0.0000 C   0  0
   37.3124  -17.1482    0.0000 O   0  0
   36.1127  -19.2654    0.0000 C   0  0
   34.9129  -15.8072    0.0000 O   0  0
   33.6425  -17.9245    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  1
  9 12  1  6
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 11  1  0
M  END
> <Source_Id>
C14799

> <Synonyms>
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2- oxopropanoic acid

> <Canonical_Smiles>
O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C(=O)O

> <MMDid>
10547

> <Molecular_Formula>
C13H12O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.045631

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   22.8217  -19.9509    0.0000 C   0  0
   22.8217  -21.3509    0.0000 C   0  0
   24.0341  -22.0509    0.0000 C   0  0
   25.2467  -21.3509    0.0000 C   0  0
   25.2467  -19.9509    0.0000 C   0  0
   24.0341  -19.2509    0.0000 C   0  0
   26.4591  -22.0509    0.0000 C   0  0
   27.6716  -21.3509    0.0000 C   0  0
   27.6716  -19.9509    0.0000 C   0  0
   26.4591  -19.2509    0.0000 C   0  0
   26.4591  -17.8508    0.0000 N   0  3
   27.6737  -17.1496    0.0000 O   0  5
   25.2513  -17.1535    0.0000 O   0  0
   22.8237  -22.7537    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
  3 14  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C14800

> <Synonyms>
1-Nitronaphthalene-5,6-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitronaphthalene-5,6-oxide

> <Canonical_Smiles>
[O-][N+](=O)c1cccc2C3OC3C=Cc12

> <MMDid>
10548

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   23.3843  -19.6031    0.0000 C   0  0
   23.3843  -21.0033    0.0000 C   0  0
   24.5968  -21.7034    0.0000 C   0  0
   25.8096  -21.0033    0.0000 C   0  0
   25.8096  -19.6031    0.0000 C   0  0
   24.5968  -18.9031    0.0000 C   0  0
   27.0221  -21.7034    0.0000 C   0  0
   28.2348  -21.0033    0.0000 C   0  0
   28.2348  -19.6031    0.0000 C   0  0
   27.0221  -18.9031    0.0000 C   0  0
   27.0221  -17.5029    0.0000 N   0  3
   28.2369  -16.8016    0.0000 O   0  5
   25.8142  -16.8055    0.0000 O   0  0
   22.1707  -21.7039    0.0000 O   0  0
   24.5967  -23.1024    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
  3 15  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C14801

> <Synonyms>
1-Nitro-5,6-dihydroxy-dihydronaphthalene
 1,2-Dihydro-5-nitro-1,2-naphthalenediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitro-5,6-dihydroxy-dihydronaphthalene

> <Canonical_Smiles>
OC1C=Cc2c(cccc2[N+](=O)[O-])C1O

> <MMDid>
10549

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210910582D

 14 16  0  0  0  0            999 V2000
   22.8218  -19.9510    0.0000 C   0  0
   22.8218  -21.3510    0.0000 C   0  0
   24.0342  -22.0510    0.0000 C   0  0
   25.2468  -21.3510    0.0000 C   0  0
   25.2468  -19.9510    0.0000 C   0  0
   24.0342  -19.2510    0.0000 C   0  0
   26.4592  -22.0510    0.0000 C   0  0
   27.6717  -21.3510    0.0000 C   0  0
   27.6717  -19.9510    0.0000 C   0  0
   26.4592  -19.2510    0.0000 C   0  0
   26.4592  -17.8509    0.0000 N   0  3
   27.6738  -17.1497    0.0000 O   0  5
   25.2514  -17.1536    0.0000 O   0  0
   22.8200  -18.5500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  0
  6 14  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C14802

> <Synonyms>
1-Nitronaphthalene-7,8-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitronaphthalene-7,8-oxide

> <Canonical_Smiles>
[O-][N+](=O)c1cccc2C=CC3OC3c12

> <MMDid>
10550

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   31.1931  -22.6851    0.0000 C   0  0
   31.1931  -24.0588    0.0000 C   0  0
   30.0254  -24.7457    0.0000 C   0  0
   28.7890  -24.0588    0.0000 C   0  0
   28.7890  -22.6851    0.0000 C   0  0
   30.0254  -21.9982    0.0000 C   0  0
   27.6214  -24.7457    0.0000 C   0  0
   26.4537  -24.0588    0.0000 C   0  0
   26.4537  -22.6851    0.0000 C   0  0
   27.6214  -21.9982    0.0000 C   0  0
   27.6214  -20.8305    0.0000 S   0  0
   25.2860  -21.9982    0.0000 O   0  0
   26.3850  -17.4649    0.0000 C   0  0  1  0  0  0
   27.6214  -16.7780    0.0000 C   0  0
   25.2173  -16.7093    0.0000 N   0  0
   26.3850  -18.8386    0.0000 C   0  0
   28.7890  -17.5336    0.0000 N   0  0
   27.6227  -15.4043    0.0000 O   0  0
   23.9810  -17.3962    0.0000 C   0  0
   29.9567  -16.8467    0.0000 C   0  0
   22.8133  -16.6406    0.0000 C   0  0
   23.9810  -18.7699    0.0000 O   0  0
   31.1244  -17.6023    0.0000 C   0  0
   21.6456  -17.2588    0.0000 C   0  0
   32.3608  -16.9154    0.0000 O   0  0
   31.1244  -18.9760    0.0000 O   0  0
   20.4779  -16.5033    0.0000 C   0  0  1  0  0  0
   19.2416  -17.1901    0.0000 C   0  0
   20.4779  -15.1295    0.0000 N   0  0
   18.1426  -16.4346    0.0000 O   0  0
   19.2416  -18.6326    0.0000 O   0  0
   30.0423  -20.6246    0.0000 N   0  3
   31.2274  -19.9595    0.0000 O   0  5
   28.8486  -19.9157    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 27 28  1  0
 27 29  1  1
 28 30  1  0
 28 31  2  0
 16 11  1  0
  6 32  1  0
 32 33  1  0
 32 34  2  0
M  CHG  2  32   1  33  -1
M  END
> <Source_Id>
C14803

> <Synonyms>
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10551

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   33.5300  -22.2600    0.0000 C   0  0
   33.5300  -23.6600    0.0000 C   0  0
   32.3400  -24.3600    0.0000 C   0  0
   31.0800  -23.6600    0.0000 C   0  0
   31.0800  -22.2600    0.0000 C   0  0
   32.3400  -21.5600    0.0000 C   0  0
   29.9600  -24.3600    0.0000 C   0  0
   28.7700  -23.6600    0.0000 C   0  0
   28.7700  -22.2600    0.0000 C   0  0
   29.9600  -21.5600    0.0000 C   0  0
   29.9600  -20.4400    0.0000 O   0  0
   27.5800  -21.5600    0.0000 S   0  0
   32.3400  -20.2300    0.0000 N   0  3
   33.5300  -19.5300    0.0000 O   0  5
   31.1500  -19.5300    0.0000 O   0  0
   25.2000  -17.9200    0.0000 C   0  0  1  0  0  0
   26.4600  -17.2200    0.0000 C   0  0
   24.0100  -17.1500    0.0000 N   0  0
   25.2000  -19.7400    0.0000 C   0  0
   27.5800  -17.9200    0.0000 N   0  0
   26.4600  -15.8200    0.0000 O   0  0
   22.8200  -17.8500    0.0000 C   0  0
   28.7700  -17.2900    0.0000 C   0  0
   21.6300  -17.0800    0.0000 C   0  0
   22.8200  -19.1800    0.0000 O   0  0
   29.9600  -17.9900    0.0000 C   0  0
   20.4400  -17.7100    0.0000 C   0  0
   31.1500  -17.3600    0.0000 O   0  0
   29.9600  -19.3900    0.0000 O   0  0
   19.3200  -16.9400    0.0000 C   0  0  1  0  0  0
   18.0600  -17.6400    0.0000 C   0  0
   19.3200  -15.5400    0.0000 N   0  0
   16.9400  -16.8700    0.0000 O   0  0
   18.0600  -19.0400    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  1
 31 33  1  0
 31 34  2  0
 19 12  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source_Id>
C14804

> <Synonyms>
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10552

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   26.0317  -17.6394    0.0000 C   0  0
   26.0317  -19.0197    0.0000 C   0  0
   27.2049  -19.7099    0.0000 C   0  0
   28.4472  -19.0197    0.0000 C   0  0
   28.4472  -17.6394    0.0000 C   0  0
   27.2049  -16.9493    0.0000 C   0  0
   29.6205  -19.7099    0.0000 C   0  0
   30.7937  -19.0197    0.0000 C   0  0
   30.7937  -17.6394    0.0000 C   0  0
   29.6205  -16.9493    0.0000 C   0  0
   29.6205  -15.5690    0.0000 N   0  3
   30.7937  -14.8788    0.0000 O   0  5
   28.4472  -14.8788    0.0000 O   0  0
   27.2049  -21.0902    0.0000 O   0  0
   24.8584  -19.7099    0.0000 S   0  0
   26.3767  -22.8156    0.0000 C   0  0  1  0  0  0
   27.6190  -23.4367    0.0000 C   0  0
   25.2035  -23.5057    0.0000 N   0  0
   26.3767  -21.4353    0.0000 C   0  0
   28.7923  -22.7466    0.0000 N   0  0
   27.6190  -24.8170    0.0000 O   0  0
   23.9612  -22.8846    0.0000 C   0  0
   29.9655  -23.3677    0.0000 C   0  0
   22.7879  -23.5748    0.0000 C   0  0
   23.9612  -21.5043    0.0000 O   0  0
   31.1388  -22.6776    0.0000 C   0  0
   21.6147  -22.9536    0.0000 C   0  0
   32.3811  -23.2987    0.0000 O   0  0
   31.1388  -21.2973    0.0000 O   0  0
   20.4414  -23.7128    0.0000 C   0  0  1  0  0  0
   19.1991  -23.0226    0.0000 C   0  0
   20.4414  -25.0931    0.0000 N   0  0
   18.0949  -23.7818    0.0000 O   0  0
   19.1991  -21.6423    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  3 14  1  0
  2 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  1
 17 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  6
 31 33  1  0
 31 34  2  0
 19 15  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C14805

> <Synonyms>
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cccc2[N+](=O)[O-])C1O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10553

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   26.0400  -17.6400    0.0000 C   0  0
   26.0400  -19.0400    0.0000 C   0  0
   27.2300  -19.7400    0.0000 C   0  0
   28.4200  -19.0400    0.0000 C   0  0
   28.4200  -17.6400    0.0000 C   0  0
   27.2300  -16.9400    0.0000 C   0  0
   29.6100  -19.7400    0.0000 C   0  0
   30.8000  -19.0400    0.0000 C   0  0
   30.8000  -17.6400    0.0000 C   0  0
   29.6100  -16.9400    0.0000 C   0  0
   29.6100  -15.5400    0.0000 N   0  3
   30.8000  -14.9100    0.0000 O   0  5
   28.4200  -14.9100    0.0000 O   0  0
   27.2300  -21.0700    0.0000 S   0  0
   24.7800  -19.7400    0.0000 O   0  0
   26.0400  -23.1700    0.0000 C   0  0  1  0  0  0
   27.3000  -23.8000    0.0000 C   0  0
   24.8500  -23.8700    0.0000 N   0  0
   26.0400  -21.7700    0.0000 C   0  0
   28.4200  -23.1000    0.0000 N   0  0
   27.3000  -25.2000    0.0000 O   0  0
   23.5900  -23.2400    0.0000 C   0  0
   29.6100  -23.7300    0.0000 C   0  0
   22.4700  -23.9400    0.0000 C   0  0
   23.5900  -21.8400    0.0000 O   0  0
   30.8000  -23.0300    0.0000 C   0  0
   21.2800  -23.3100    0.0000 C   0  0
   32.0600  -23.6600    0.0000 O   0  0
   30.8000  -21.6300    0.0000 O   0  0
   20.0900  -24.0800    0.0000 C   0  0  1  0  0  0
   18.8300  -23.3800    0.0000 C   0  0
   20.0900  -25.4100    0.0000 N   0  0
   17.7100  -24.1500    0.0000 O   0  0
   18.8300  -21.9800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  3 14  1  0
  2 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  1
 17 20  1  0
 17 21  2  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  6
 31 33  1  0
 31 34  2  0
 19 14  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C14806

> <Synonyms>
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10554

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   21.1400  -16.1000    0.0000 C   0  0
   21.1400  -18.4100    0.0000 C   0  0
   22.3300  -19.1100    0.0000 C   0  0
   23.5900  -18.4100    0.0000 C   0  0
   22.3300  -15.4000    0.0000 C   0  0
   24.7800  -19.1100    0.0000 C   0  0
   25.9700  -18.4100    0.0000 C   0  0
   23.5200  -16.1000    0.0000 C   0  0
   24.9200  -16.1000    0.0000 C   0  0
   26.1100  -15.4000    0.0000 C   0  0
   27.3000  -16.1000    0.0000 C   0  0
   28.4900  -15.4000    0.0000 C   0  0
   29.6800  -16.1000    0.0000 C   0  0
   30.8700  -15.4000    0.0000 O   0  0
   29.7500  -17.5000    0.0000 O   0  0
   27.1600  -19.1100    0.0000 C   0  0
   28.5600  -19.1100    0.0000 C   0  0
   29.7500  -18.4100    0.0000 C   0  0
   30.9400  -19.1100    0.0000 C   0  0
   32.1300  -18.4100    0.0000 C   0  0
   33.3200  -19.1100    0.0000 C   0  0
   34.5100  -18.4100    0.0000 C   0  0
   24.7800  -20.5100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  2  0
M  END
> <Source_Id>
C14807
LMFA03060019

> <Synonyms>
12-OxoETE
 12-KETE
 (5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid
 (5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid
LMFA03060019

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12-OxoETE

> <Canonical_Smiles>
CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10555

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   28.3777  -19.8401    0.0000 C   0  0
   29.5650  -20.5385    0.0000 C   0  0
   30.7522  -19.8401    0.0000 C   0  0
   31.9395  -20.5385    0.0000 C   0  0
   33.1268  -19.8401    0.0000 O   0  0
   27.1905  -20.5385    0.0000 C   0  0
   31.9395  -21.9353    0.0000 O   0  0
   25.7937  -20.5385    0.0000 C   0  0
   24.6064  -19.8401    0.0000 C   0  0
   23.4192  -20.5385    0.0000 C   0  0  3  0  0  0
   24.1176  -21.7258    0.0000 C   0  0
   23.4192  -22.9829    0.0000 C   0  0
   24.1176  -24.1701    0.0000 C   0  0  1  0  0  0
   23.4192  -25.3574    0.0000 C   0  0  2  0  0  0
   24.1176  -26.5447    0.0000 C   0  0
   25.3048  -25.8463    0.0000 C   0  0
   26.7016  -25.8463    0.0000 C   0  0
   27.8889  -26.5447    0.0000 C   0  0
   29.0761  -25.8463    0.0000 C   0  0
   30.2634  -26.5447    0.0000 C   0  0
   31.4506  -25.8463    0.0000 C   0  0
   32.6379  -26.5447    0.0000 C   0  0
   21.5771  -19.9780    0.0000 O   0  0
   22.5113  -24.1003    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  4  7  2  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  4
 13 24  1  6
 14 24  1  6
M  END
> <Source_Id>
C14808
LMFA03090005

> <Synonyms>
Hepoxilin A3
 (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid
 (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid
LMFA03090005

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hepoxilin A3

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\C(O)C\C=C/CCCC(=O)O

> <MMDid>
10556

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   28.4024  -19.8431    0.0000 C   0  0
   29.6024  -20.5490    0.0000 C   0  0
   30.8024  -19.8431    0.0000 C   0  0
   32.0024  -20.5490    0.0000 C   0  0
   33.2025  -19.8431    0.0000 O   0  0
   27.2024  -20.5490    0.0000 C   0  0
   32.0024  -21.9608    0.0000 O   0  0
   25.7906  -20.5490    0.0000 C   0  0
   24.5906  -19.8431    0.0000 C   0  0
   23.3906  -20.5490    0.0000 C   0  0  3  0  0  0
   24.0965  -21.7491    0.0000 C   0  0
   23.3906  -23.0197    0.0000 C   0  0
   24.0965  -24.2196    0.0000 C   0  0  2  0  0  0
   23.3906  -25.4197    0.0000 C   0  0  2  0  0  0
   24.0965  -26.6197    0.0000 C   0  0
   25.2965  -25.9138    0.0000 C   0  0
   26.7083  -25.9138    0.0000 C   0  0
   27.9083  -26.6197    0.0000 C   0  0
   29.1083  -25.9138    0.0000 C   0  0
   30.3083  -26.6197    0.0000 C   0  0
   31.5083  -25.9138    0.0000 C   0  0
   32.7083  -26.6197    0.0000 C   0  0
   21.8140  -19.9848    0.0000 O   0  0
   25.5441  -24.2201    0.0000 O   0  0
   22.0068  -25.4193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  4  7  2  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  4
 13 24  1  1
 14 25  1  6
M  END
> <Source_Id>
C14809
HMDB01977
LMFA03090002

> <Synonyms>
Trioxilin A3
 (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid
 (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid
Trioxilin A3
LMFA03090002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Trioxilin A3

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(=O)O

> <MMDid>
10557

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   22.2600  -20.2300    0.0000 C   0  0  1  0  0  0
   23.6600  -20.2300    0.0000 C   0  0  2  0  0  0
   23.6600  -17.3851    0.0000 C   0  0
   22.2600  -17.3851    0.0000 C   0  0
   21.5600  -18.8076    0.0000 C   0  0  3  0  0  0
   24.8500  -18.0600    0.0000 C   0  0
   26.0570  -17.3507    0.0000 C   0  0
   27.4400  -17.3600    0.0000 C   0  0
   28.6300  -18.0600    0.0000 C   0  0
   29.8481  -17.3699    0.0000 C   0  0
   31.0295  -18.0650    0.0000 C   0  0
   32.2349  -17.3820    0.0000 C   0  0
   33.4061  -18.0709    0.0000 O   0  0
   32.2469  -15.9608    0.0000 O   0  0
   24.8500  -19.5300    0.0000 C   0  0
   26.0681  -20.2201    0.0000 C   0  0
   27.4400  -20.2300    0.0000 C   0  0
   28.6300  -19.5300    0.0000 C   0  0
   29.8481  -20.2201    0.0000 C   0  0
   31.0295  -19.5250    0.0000 C   0  0
   32.2349  -20.2080    0.0000 C   0  0
   33.4061  -19.5191    0.0000 C   0  0
   19.9502  -18.8076    0.0000 O   0  0
   22.8900  -21.8400    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  4
  1 24  1  6
  2 24  1  6
M  END
> <Source_Id>
C14810
HMDB04690
LMFA03090003

> <Synonyms>
Hepoxilin B3
 (5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid
 (5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid
Hepoxilin B3
LMFA03090003

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hepoxilin B3

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1O[C@@H]1C(O)\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10558

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   23.2904  -24.4696    0.0000 C   0  0  1  0  0  0
   24.6495  -24.4696    0.0000 C   0  0  1  0  0  0
   24.6495  -21.7077    0.0000 C   0  0
   23.2904  -21.7077    0.0000 C   0  0
   22.6108  -23.0887    0.0000 C   0  0  3  0  0  0
   25.8048  -22.3629    0.0000 C   0  0
   26.9765  -21.6743    0.0000 C   0  0
   28.3192  -21.6834    0.0000 C   0  0
   29.4745  -22.3629    0.0000 C   0  0
   30.6570  -21.6930    0.0000 C   0  0
   31.8039  -22.3678    0.0000 C   0  0
   32.9741  -21.7047    0.0000 C   0  0
   34.1112  -22.3735    0.0000 O   0  0
   32.9858  -20.3250    0.0000 O   0  0
   25.8048  -23.7900    0.0000 C   0  0
   26.9873  -24.4600    0.0000 C   0  0
   28.3192  -24.3996    0.0000 C   0  0
   29.4745  -23.7900    0.0000 C   0  0
   30.6570  -24.4600    0.0000 C   0  0
   31.8039  -23.7852    0.0000 C   0  0
   32.9741  -24.4482    0.0000 C   0  0
   34.1112  -23.7794    0.0000 C   0  0
   21.0480  -23.0887    0.0000 O   0  0
   22.5423  -25.9508    0.0000 O   0  0
   25.0247  -26.1261    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  4
  1 24  1  6
  2 25  1  1
M  END
> <Source_Id>
C14811
HMDB01965
LMFA03090004

> <Synonyms>
Trioxilin B3
 (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid
 (5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid
Troxilin B3
LMFA03090004

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Trioxilin B3

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10559

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   27.6262  -23.1930    0.0000 C   0  0
   26.4590  -22.4925    0.0000 C   0  0
   25.0115  -22.4925    0.0000 C   0  0
   23.7974  -23.1930    0.0000 C   0  0
   22.6302  -22.4925    0.0000 C   0  0
   21.2294  -22.4925    0.0000 C   0  0
   20.0154  -23.1930    0.0000 C   0  0
   18.8014  -22.4925    0.0000 C   0  0
   17.5874  -23.1930    0.0000 C   0  0
   16.3733  -22.4925    0.0000 C   0  0
   15.1593  -23.1930    0.0000 O   0  0
   16.3733  -21.0917    0.0000 O   0  0
   28.8869  -22.4925    0.0000 C   0  0
   30.1010  -23.1930    0.0000 C   0  0  1  0  0  0
   31.2682  -22.4925    0.0000 C   0  0
   32.4823  -23.1930    0.0000 C   0  0
   33.8831  -23.1930    0.0000 C   0  0
   35.0971  -22.4925    0.0000 C   0  0
   36.3110  -23.1930    0.0000 C   0  0
   37.5251  -22.4925    0.0000 C   0  0
   30.0543  -25.0138    0.0000 O   0  0
   28.8403  -25.7141    0.0000 O   0  0
   38.7391  -23.1930    0.0000 C   0  0
   39.9530  -22.4925    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C14812
HMDB04692
LMFA03060070

> <Synonyms>
12(R)-HPETE
 (5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid
 (5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid
12(R)-HPETE
LMFA03060070

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
12(R)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10560

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 24 24  0  0  0  0            999 V2000
   28.8400  -23.6600    0.0000 C   0  0
   27.6500  -24.3600    0.0000 C   0  0
   26.4600  -23.6600    0.0000 C   0  0
   24.9900  -23.6600    0.0000 C   0  0
   23.8000  -24.3600    0.0000 C   0  0
   22.6100  -23.6600    0.0000 C   0  0
   21.2100  -23.6600    0.0000 C   0  0
   20.0200  -24.3600    0.0000 C   0  0
   18.7600  -23.6600    0.0000 C   0  0
   17.5700  -24.3600    0.0000 C   0  0
   16.3800  -23.6600    0.0000 C   0  0
   15.1200  -24.3600    0.0000 O   0  0
   16.3800  -22.2600    0.0000 O   0  0
   31.2900  -23.6600    0.0000 C   0  0
   30.0300  -24.3600    0.0000 C   0  0
   32.4800  -24.3600    0.0000 C   0  0
   33.8800  -24.3600    0.0000 C   0  0
   35.0700  -23.6600    0.0000 C   0  0
   36.2600  -24.3600    0.0000 C   0  0
   37.4500  -23.6600    0.0000 C   0  0
   38.6400  -24.3600    0.0000 C   0  0
   39.8300  -23.6600    0.0000 C   0  0
   33.2500  -25.8300    0.0000 O   0  0
   28.8400  -22.2600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 15  1  1  0
 16 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 16 23  1  0
  1 24  1  0
M  END
> <Source_Id>
C14813
HMDB04693
LMFA03080008
C14813

> <Synonyms>
11H-14,15-EETA
 11-Hydroxy-14,15-EETA
 11-Hydroxy-14,15-epoxyeicosatrienoic acid
 (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoic acid
 (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoic acid
11H-14,15-EETA
LMFA03080008
11H-14,15-EETA

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11H-14,15-EETA

> <Canonical_Smiles>
CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10561

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 25 24  0  0  0  0            999 V2000
   28.9362  -22.8343    0.0000 C   0  0
   27.7595  -23.5265    0.0000 C   0  0
   26.5829  -22.8343    0.0000 C   0  0
   25.1294  -22.8343    0.0000 C   0  0
   23.9528  -23.5265    0.0000 C   0  0
   22.7761  -22.8343    0.0000 C   0  0
   21.3918  -22.8343    0.0000 C   0  0
   20.2152  -23.5265    0.0000 C   0  0
   18.9694  -22.8343    0.0000 C   0  0
   17.7927  -23.5265    0.0000 C   0  0
   16.6161  -22.8343    0.0000 C   0  0
   15.3702  -23.5265    0.0000 O   0  0
   16.6161  -21.4501    0.0000 O   0  0
   31.3587  -22.8343    0.0000 C   0  0
   30.1128  -23.5265    0.0000 C   0  0
   32.5353  -23.5265    0.0000 C   0  0
   33.9196  -23.5265    0.0000 C   0  0
   35.0962  -22.8343    0.0000 C   0  0
   36.2729  -23.5265    0.0000 C   0  0
   37.4495  -22.8343    0.0000 C   0  0
   38.6261  -23.5265    0.0000 C   0  0
   39.8028  -22.8343    0.0000 C   0  0
   28.9362  -21.4501    0.0000 O   0  0
   32.1702  -25.1475    0.0000 O   0  0
   34.2878  -25.1586    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 15  1  1  0
 16 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
 16 24  1  0
 17 25  1  0
M  END
> <Source_Id>
C14814
HMDB04694
LMFA03050018
C14814

> <Synonyms>
11,14,15-THETA
 11,14,15-Trihydroxyicosatrienoic acid
 (5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid
 (5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acid
11,14,15-THETA
LMFA03050018
11,14,15-THETA

> <Source>
KEGG_Compound
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11,14,15-THETA

> <Canonical_Smiles>
CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10562

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910582D

 24 24  0  0  1  0            999 V2000
   27.0815  -21.1332    0.0000 C   0  0  2  0  0  0
   28.2057  -21.7689    0.0000 C   0  0  2  0  0  0
   25.9653  -21.7766    0.0000 C   0  0
   29.3142  -21.1254    0.0000 C   0  0
   24.8489  -21.1408    0.0000 C   0  0
   30.4383  -21.7610    0.0000 C   0  0
   23.7558  -21.7844    0.0000 C   0  0
   31.5393  -21.1100    0.0000 C   0  0
   22.6238  -21.1408    0.0000 C   0  0
   32.6555  -21.7455    0.0000 C   0  0
   21.5076  -21.7844    0.0000 C   0  0
   33.7640  -21.1021    0.0000 O   0  0
   32.6478  -23.0634    0.0000 O   0  0
   21.5076  -24.5285    0.0000 C   0  0
   22.6238  -25.1877    0.0000 C   0  0
   23.7558  -24.5285    0.0000 C   0  0
   24.8489  -25.1877    0.0000 C   0  0  2  0  0  0
   25.9653  -24.5441    0.0000 C   0  0
   24.8412  -26.4823    0.0000 O   0  0
   27.0815  -25.1953    0.0000 C   0  0
   28.2057  -24.5519    0.0000 C   0  0
   29.3142  -25.2031    0.0000 C   0  0
   30.4383  -24.5519    0.0000 C   0  0
   28.4685  -19.8912    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  6
  1 24  1  6
M  END
> <Source_Id>
C14815
LMFA03060075

> <Synonyms>
5,6-Epoxytetraene
 (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13- tetraenoic acid
 (7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13- tetraenoic acid
LMFA03060075

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5,6-Epoxytetraene

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(=O)O

> <MMDid>
10563

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 61 67  0  0  1  0            999 V2000
   20.1668  -15.3363    0.0000 C   0  0
   21.5673  -15.3363    0.0000 C   0  0
   22.2675  -14.1458    0.0000 C   0  0
   21.5673  -12.8853    0.0000 C   0  0
   20.1668  -12.8853    0.0000 C   0  0
   19.4665  -14.1458    0.0000 C   0  0
   23.6681  -14.1458    0.0000 N   0  0
   24.3683  -15.3363    0.0000 C   0  0
   25.7688  -15.3363    0.0000 C   0  0
   26.4690  -14.1458    0.0000 N   0  0
   25.7688  -12.8853    0.0000 C   0  0
   24.3683  -12.8853    0.0000 C   0  0
   27.8695  -14.1458    0.0000 C   0  0
   28.5698  -15.3363    0.0000 C   0  0
   29.9702  -15.3363    0.0000 C   0  0
   30.6706  -14.1458    0.0000 C   0  0
   29.9702  -12.9553    0.0000 C   0  0
   28.5698  -12.9553    0.0000 C   0  0
   32.0710  -14.1458    0.0000 O   0  0
   32.7712  -15.3363    0.0000 C   0  0
   34.1718  -15.3363    0.0000 C   0  0  1  0  0  0
   35.0120  -16.4566    0.0000 C   0  0
   36.3426  -16.0365    0.0000 C   0  0  1  0  0  0
   36.3426  -14.6360    0.0000 O   0  0
   35.0120  -14.2158    0.0000 C   0  0
   36.3426  -17.4369    0.0000 C   0  0
   37.5330  -15.3363    0.0000 C   0  0
   38.2332  -11.7650    0.0000 N   0  0
   36.8327  -11.7650    0.0000 C   0  0
   36.4126  -13.0955    0.0000 N   0  0
   37.5330  -13.9357    0.0000 N   0  0
   38.6534  -13.0955    0.0000 C   0  0
   35.1297  -18.1373    0.0000 C   0  0
   35.1297  -19.5377    0.0000 C   0  0
   36.3426  -20.2380    0.0000 C   0  0
   37.5554  -19.5377    0.0000 C   0  0
   37.5554  -18.1373    0.0000 C   0  0
   33.9338  -17.4465    0.0000 F   0  0
   36.3426  -21.6385    0.0000 F   0  0
   18.0661  -14.1630    0.0000 N   0  0
   17.2207  -13.0292    0.0000 C   0  0
   15.8810  -13.4829    0.0000 N   0  0
   15.8985  -14.8971    0.0000 N   0  0
   17.2490  -15.3176    0.0000 C   0  0
   17.6385  -11.6871    0.0000 O   0  0
   14.7627  -12.6917    0.0000 C   0  0  2  0  0  0
   13.5069  -13.2699    0.0000 C   0  0  2  0  0  0
   12.3525  -12.4536    0.0000 C   0  0
   14.8929  -11.2798    0.0000 C   0  0
   16.1849  -10.6846    0.0000 C   0  0
   13.3814  -14.6297    0.0000 O   0  0
   12.6749  -15.8457    0.0000 C   0  0
   11.2748  -15.8509    0.0000 C   0  0
   10.5793  -17.0659    0.0000 C   0  0
    9.1792  -17.0710    0.0000 C   0  0
    8.4836  -18.2862    0.0000 O   0  0
   13.3636  -17.0370    0.0000 O   0  0
    7.0704  -18.2915    0.0000 P   0  0
    5.6701  -18.2708    0.0000 O   0  0
    7.0702  -16.8707    0.0000 O   0  0
    7.0702  -19.6708    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
 23 26  1  0
 23 27  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 28 32  2  0
 31 27  1  0
 26 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26 37  1  0
 33 38  1  0
 35 39  1  0
  6 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 40 44  1  0
 41 45  2  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  6
 49 50  1  0
 47 51  1  1
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 52 57  2  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 58 61  1  0
M  END
> <Source_Id>
C14816

> <Synonyms>
Sch 59884

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sch 59884

> <Canonical_Smiles>
CC[C@@H]([C@H](C)OC(=O)CCCOP(=O)(O)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(C5)c7ccc(F)cc7F)cc4

> <MMDid>
10564

> <Molecular_Formula>
C41H49F2N8O9P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
8

> <O_Count>
9

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.3328204

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   23.8017  -15.4863    0.0000 C   0  0
   24.9955  -14.7841    0.0000 C   0  0  1  0  0  0
   26.2595  -15.4863    0.0000 C   0  0  1  0  0  0
   24.9955  -13.3797    0.0000 C   0  0
   23.3804  -16.8205    0.0000 S   0  0
   21.9759  -16.8205    0.0000 C   0  0
   21.5546  -15.4863    0.0000 C   0  0
   22.6781  -14.6437    0.0000 N   0  0
   17.9030  -14.7841    0.0000 C   0  0
   17.9030  -13.3797    0.0000 C   0  0
   19.0968  -12.6775    0.0000 C   0  0
   20.3608  -13.3797    0.0000 C   0  0
   20.3608  -14.7841    0.0000 C   0  0
   19.0968  -15.4863    0.0000 C   0  0
   16.7093  -12.6775    0.0000 C   0  0
   15.5155  -11.9752    0.0000 N   0  0
   26.2595  -16.8908    0.0000 C   0  0
   27.4532  -14.7841    0.0000 C   0  0
   27.4532  -13.3797    0.0000 N   0  0
   26.3297  -12.6072    0.0000 N   0  0
   26.7510  -11.2730    0.0000 C   0  0
   28.1554  -11.2730    0.0000 N   0  0
   28.5768  -12.5370    0.0000 C   0  0
   27.5234  -17.5930    0.0000 C   0  0
   27.5234  -18.9974    0.0000 C   0  0
   26.3297  -19.6996    0.0000 C   0  0
   25.0657  -18.9974    0.0000 C   0  0
   25.0657  -17.5930    0.0000 C   0  0
   26.3297  -21.1041    0.0000 F   0  0
   28.7172  -16.8205    0.0000 F   0  0
   27.5234  -15.9077    0.0000 O   0  0
   28.5721  -14.9778    0.0000 C   0  0
   29.8900  -15.4172    0.0000 O   0  0
   31.2900  -15.4000    0.0000 P   0  0
   31.2900  -14.0000    0.0000 O   0  0
   31.2900  -16.8000    0.0000 O   0  0
   32.6900  -15.4000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  2  0
  5  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 13  7  1  0
 10 15  1  0
 15 16  3  0
  3 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 17 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 28  1  0
 26 29  1  0
 24 30  1  0
  3 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
M  END
> <Source_Id>
C14817

> <Synonyms>
BMS 379224

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BMS 379224

> <Canonical_Smiles>
C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@@](Cn3cncn3)(OCOP(=O)(O)O)c4ccc(F)cc4F

> <MMDid>
10565

> <Molecular_Formula>
C23H20F2N5O5PS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.0890844

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   27.9300  -17.6400    0.0000 Fe  0  1
M  CHG  1   1   3
M  END
> <Source_Id>
C14819
FE+3
C14819
M_fe3_e

> <Synonyms>
Fe3+
 Fe(III)
 Ferric ion
 Iron(3+)
Fe3+
Fe3+
Fe3+

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Fe3+

> <Canonical_Smiles>
[Fe+3]

> <MMDid>
10566

> <Molecular_Formula>
Fe

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
53.9412618

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   25.1351  -23.7883    0.0000 C   0  0
   26.5104  -23.7883    0.0000 C   0  0
   23.9661  -24.4759    0.0000 C   0  0
   27.6794  -24.4759    0.0000 C   0  0
   22.7284  -23.7883    0.0000 C   0  0
   28.9171  -23.7883    0.0000 C   0  0  1  0  0  0
   21.3531  -23.7883    0.0000 C   0  0
   20.1841  -24.4759    0.0000 C   0  0
   19.0151  -23.7883    0.0000 C   0  0
   17.7774  -24.4759    0.0000 C   0  0
   16.6084  -23.7883    0.0000 C   0  0
   15.4394  -24.4759    0.0000 O   0  0
   16.6084  -22.4130    0.0000 O   0  0
   28.9171  -21.8629    0.0000 O   0  0
   30.0861  -24.4759    0.0000 C   0  0
   31.2551  -23.7883    0.0000 C   0  0
   32.4928  -24.4759    0.0000 C   0  0
   33.8681  -24.4759    0.0000 C   0  0
   35.0371  -23.7883    0.0000 C   0  0
   36.2061  -24.4759    0.0000 C   0  0
   37.3751  -23.7883    0.0000 C   0  0
   38.6128  -24.4759    0.0000 C   0  0
   39.7923  -23.7687    0.0000 C   0  0
   30.1340  -21.1604    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  1
  6 15  1  0
 16 17  1  0
 16 15  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
M  END
> <Source_Id>
C14820
HMDB04696
LMFA03060071

> <Synonyms>
11(R)-HPETE
 (5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid
 (5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid
11(R)-HPETE
LMFA03060071

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
11(R)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC(=O)O)OO

> <MMDid>
10567

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   25.0094  -23.7848    0.0000 C   0  0
   26.3823  -23.7848    0.0000 C   0  0  2  0  0  0
   23.8157  -24.4747    0.0000 C   0  0
   27.5758  -24.4747    0.0000 C   0  0
   22.6291  -23.7848    0.0000 C   0  0
   28.7694  -23.7848    0.0000 C   0  0
   21.2494  -23.7848    0.0000 C   0  0
   30.1424  -23.7848    0.0000 C   0  0
   20.0695  -24.4747    0.0000 C   0  0
   31.3357  -24.4747    0.0000 C   0  0
   18.8691  -23.7848    0.0000 C   0  0
   32.5224  -23.7848    0.0000 C   0  0
   17.6754  -24.4747    0.0000 C   0  0
   33.9023  -23.7848    0.0000 C   0  0
   16.4889  -23.7848    0.0000 C   0  0
   35.0958  -24.4747    0.0000 C   0  0
   15.2954  -24.4747    0.0000 O   0  0
   16.4889  -22.4117    0.0000 O   0  0
   36.2824  -23.7848    0.0000 C   0  0
   37.4761  -24.4747    0.0000 C   0  0
   38.6627  -23.7848    0.0000 C   0  0
   39.8563  -24.4747    0.0000 C   0  0
   26.7354  -21.9180    0.0000 O   0  0
   28.0634  -21.4533    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  1
 23 24  1  0
M  END
> <Source_Id>
C14821
LMFA03060072

> <Synonyms>
9(S)-HPETE
 (5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid
 (5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid
LMFA03060072

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9(S)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC(=O)O

> <MMDid>
10568

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   27.6905  -22.9644    0.0000 C   0  0
   26.5383  -22.2729    0.0000 C   0  0
   25.1095  -22.2729    0.0000 C   0  0
   23.9110  -22.9644    0.0000 C   0  0
   22.7588  -22.2729    0.0000 C   0  0
   21.3761  -22.2729    0.0000 C   0  0
   20.1777  -22.9644    0.0000 C   0  0
   18.9793  -22.2729    0.0000 C   0  0
   17.7810  -22.9644    0.0000 C   0  0
   16.5825  -22.2729    0.0000 C   0  0
   15.3841  -22.9644    0.0000 O   0  0
   16.5825  -20.8901    0.0000 O   0  0
   28.9350  -22.2729    0.0000 C   0  0
   30.1335  -22.9644    0.0000 C   0  0  1  0  0  0
   31.2856  -22.2729    0.0000 C   0  0
   32.4841  -22.9644    0.0000 C   0  0
   33.8669  -22.9644    0.0000 C   0  0
   35.0652  -22.2729    0.0000 C   0  0
   36.2635  -22.9644    0.0000 C   0  0
   37.4620  -22.2729    0.0000 C   0  0
   30.0874  -24.7617    0.0000 O   0  0
   38.6603  -22.9644    0.0000 C   0  0
   39.8586  -22.2729    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  1
 20 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14822
LMFA03060008

> <Synonyms>
12(R)-HETE
 (5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
 (5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid
LMFA03060008

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12(R)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
10569

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   25.0368  -23.5388    0.0000 C   0  0  2  0  0  0
   26.4067  -24.2254    0.0000 C   0  0
   23.8458  -24.2272    0.0000 C   0  0
   27.5975  -23.5406    0.0000 C   0  0
   22.6618  -23.5388    0.0000 C   0  0
   28.7885  -24.2254    0.0000 C   0  0
   21.2852  -23.5388    0.0000 C   0  0
   30.1584  -24.2254    0.0000 C   0  0
   20.1079  -24.2272    0.0000 C   0  0
   31.3491  -23.4033    0.0000 C   0  0
   18.9101  -23.5388    0.0000 C   0  0
   32.5332  -24.1568    0.0000 C   0  0
   17.7191  -24.2272    0.0000 C   0  0
   33.9100  -24.1568    0.0000 C   0  0
   16.5352  -23.5388    0.0000 C   0  0
   35.1008  -23.3346    0.0000 C   0  0
   15.3444  -24.2272    0.0000 O   0  0
   16.5352  -22.1687    0.0000 O   0  0
   36.2849  -24.0881    0.0000 C   0  0
   37.4759  -23.3346    0.0000 C   0  0
   38.6598  -24.0881    0.0000 C   0  0
   39.8508  -23.3346    0.0000 C   0  0
   24.6846  -22.0881    0.0000 O   0  0
   23.3733  -21.7039    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  6
 23 24  1  0
M  END
> <Source_Id>
C14823
HMDB04699
LMFA03060073

> <Synonyms>
8(S)-HPETE
 (5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid
 (5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid
8(S)-HPETE
LMFA03060073

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
8(S)-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(=O)O)OO

> <MMDid>
10570

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   28.4096  -22.9872    0.0000 C   0  0
   27.0929  -22.9872    0.0000 C   0  0
   29.5800  -23.6456    0.0000 C   0  0
   25.9957  -23.6456    0.0000 C   0  0
   30.7503  -22.9872    0.0000 C   0  0
   24.8254  -22.9872    0.0000 C   0  0  2  0  0  0
   31.8475  -23.6456    0.0000 C   0  0
   33.0179  -22.9872    0.0000 C   0  0
   34.1151  -23.6456    0.0000 O   0  0
   33.0179  -21.6706    0.0000 O   0  0
   23.5819  -23.7187    0.0000 C   0  0
   22.3383  -22.9872    0.0000 C   0  0
   21.0948  -23.7187    0.0000 C   0  0
   21.0948  -25.1817    0.0000 C   0  0
   22.4115  -25.9131    0.0000 C   0  0
   23.6550  -25.1085    0.0000 C   0  0
   24.9717  -25.1085    0.0000 C   0  0
   26.2883  -25.8400    0.0000 C   0  0
   27.5318  -25.1085    0.0000 C   0  0
   28.7753  -25.8400    0.0000 C   0  0
   30.0920  -25.1085    0.0000 C   0  0
   31.3355  -25.8400    0.0000 C   0  0
   24.8113  -21.5244    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  6
M  END
> <Source_Id>
C14824
LMFA03060021

> <Synonyms>
8(R)-HETE
 (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoate
 (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoate
 (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid
 (5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid
LMFA03060021

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
8(R)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(=O)O

> <MMDid>
10571

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   24.9200  -22.8200    0.0000 C   0  0
   26.1100  -22.1200    0.0000 C   0  0
   23.7300  -22.1200    0.0000 C   0  0
   27.3700  -22.8200    0.0000 C   0  0  2  0  0  0
   22.4700  -22.8200    0.0000 C   0  0
   28.7700  -22.8200    0.0000 C   0  0  2  0  0  0
   21.2800  -22.1200    0.0000 C   0  0
   30.0300  -22.1900    0.0000 C   0  0
   20.0900  -22.8200    0.0000 C   0  0
   31.2200  -22.8900    0.0000 C   0  0
   18.8300  -22.1200    0.0000 C   0  0
   32.6200  -22.8900    0.0000 C   0  0
   17.6400  -22.8200    0.0000 C   0  0
   33.8100  -22.1900    0.0000 C   0  0
   16.4500  -22.1200    0.0000 O   0  0
   17.6400  -24.2200    0.0000 O   0  0
   35.0000  -22.8900    0.0000 C   0  0
   36.2600  -22.2600    0.0000 C   0  0
   37.4500  -23.0300    0.0000 C   0  0
   38.7100  -22.3300    0.0000 C   0  0
   28.1400  -24.5700    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  6
  4 21  1  6
M  END
> <Source_Id>
C14825
LMFA01070018

> <Synonyms>
9(10)-EpOME
 (9R,10S)-(12Z)-9,10-Epoxyoctadecenoic acid
LMFA01070018

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9(10)-EpOME

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1O[C@@H]1CCCCCCCC(=O)O

> <MMDid>
10572

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   24.9200  -22.8200    0.0000 C   0  0
   26.1100  -22.1200    0.0000 C   0  0
   23.7300  -22.1200    0.0000 C   0  0
   27.3700  -22.8200    0.0000 C   0  0  1  0  0  0
   22.4700  -22.8200    0.0000 C   0  0
   21.2800  -22.1200    0.0000 C   0  0
   20.0900  -22.8200    0.0000 C   0  0
   18.8300  -22.1200    0.0000 C   0  0
   17.6400  -22.8200    0.0000 C   0  0
   16.4500  -22.1200    0.0000 O   0  0
   17.6400  -24.2200    0.0000 O   0  0
   28.6300  -22.1900    0.0000 C   0  0
   29.8200  -22.8900    0.0000 C   0  0
   27.3700  -24.2200    0.0000 O   0  0
   31.0800  -22.2600    0.0000 C   0  0
   32.4800  -22.2600    0.0000 C   0  0
   33.6700  -22.9600    0.0000 C   0  0
   34.8881  -22.2699    0.0000 C   0  0
   36.0695  -22.9650    0.0000 C   0  0
   37.2749  -22.2820    0.0000 C   0  0
   38.4461  -22.9709    0.0000 C   0  0
   26.1576  -24.9200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  2  0
  4 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
M  END
> <Source_Id>
C14827
LMFA02000012

> <Synonyms>
9(S)-HPODE
 9(S)-HPOD
 (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid
LMFA02000012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9(S)-HPODE

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)OO

> <MMDid>
10573

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   25.0120  -22.7009    0.0000 C   0  0
   26.1630  -22.0239    0.0000 C   0  0
   23.8611  -22.0239    0.0000 C   0  0
   27.3816  -22.7009    0.0000 C   0  0
   22.6424  -22.7009    0.0000 C   0  0
   28.7356  -22.7009    0.0000 C   0  0
   21.4915  -22.0239    0.0000 C   0  0
   29.9543  -22.0916    0.0000 C   0  0
   20.3406  -22.7009    0.0000 C   0  0
   31.1052  -22.7686    0.0000 C   0  0
   19.1219  -22.0239    0.0000 C   0  0
   32.4593  -22.7686    0.0000 C   0  0
   17.9710  -22.7009    0.0000 C   0  0
   33.6102  -22.0916    0.0000 C   0  0
   16.8200  -22.0239    0.0000 O   0  0
   17.9710  -24.0550    0.0000 O   0  0
   34.7611  -22.7686    0.0000 C   0  0
   35.9798  -22.1593    0.0000 C   0  0
   37.1307  -22.9041    0.0000 C   0  0
   38.3494  -22.2270    0.0000 C   0  0
   27.0346  -24.4592    0.0000 O   0  0
   29.0547  -24.4708    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  6 22  1  0
M  END
> <Source_Id>
C14828
HMDB04704
LMFA01050350

> <Synonyms>
9,10-DHOME
 9,10-DHOA
 (12Z)-9,10-Dihydroxyoctadec-12-enoic acid
9,10-DHOME
LMFA01050350

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
9,10-DHOME

> <Canonical_Smiles>
CCCCC\C=C/CC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
10574

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   25.0138  -22.6326    0.0000 C   0  0
   26.1648  -21.9555    0.0000 C   0  0
   23.8628  -21.9555    0.0000 C   0  0
   27.3835  -22.6326    0.0000 C   0  0
   22.6440  -22.6326    0.0000 C   0  0
   28.7377  -22.6326    0.0000 C   0  0
   21.4930  -21.9555    0.0000 C   0  0
   29.9564  -22.0232    0.0000 C   0  0
   20.3420  -22.6326    0.0000 C   0  0
   31.1074  -22.7003    0.0000 C   0  0
   19.1233  -21.9555    0.0000 C   0  0
   32.4616  -22.7003    0.0000 C   0  0
   17.9722  -22.6326    0.0000 C   0  0
   33.6126  -22.0232    0.0000 C   0  0
   16.8212  -21.9555    0.0000 O   0  0
   17.9722  -23.9867    0.0000 O   0  0
   34.7636  -22.7003    0.0000 C   0  0
   35.9824  -22.0909    0.0000 C   0  0
   37.1334  -22.8357    0.0000 C   0  0
   38.3521  -22.1586    0.0000 C   0  0
   30.7427  -24.3888    0.0000 O   0  0
   32.8257  -24.3866    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 12 22  1  0
M  END
> <Source_Id>
C14829
HMDB04705
LMFA01050351

> <Synonyms>
12,13-DHOME
 12,13-DHOA
 (9Z)-12,13-Dihydroxyoctadec-9-enoic acid
12,13-DHOME
LMFA01050351

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
12,13-DHOME

> <Canonical_Smiles>
CCCCCC(O)C(O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
10575

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   35.9262  -18.8092    0.0000 N   0  0
   34.6175  -18.3943    0.0000 C   0  0
   34.8569  -21.0586    0.0000 C   0  0  2  0  0  0
   36.7383  -17.7049    0.0000 C   0  0
   34.6175  -17.0097    0.0000 C   0  0
   33.4198  -19.0897    0.0000 N   0  0
   33.7411  -20.2697    0.0000 O   0  0
   34.4364  -22.3673    0.0000 C   0  0  1  0  0  0
   35.9320  -16.5833    0.0000 N   0  0
   33.4198  -16.3203    0.0000 C   0  0
   32.2338  -18.3943    0.0000 C   0  0
   32.6428  -21.0586    0.0000 C   0  0  1  0  0  0
   33.0576  -22.3673    0.0000 C   0  0  1  0  0  0
   35.2368  -23.4774    0.0000 O   0  0
   32.2338  -17.0097    0.0000 N   0  0
   33.4082  -14.9532    0.0000 O   0  0
   31.0478  -19.0663    0.0000 N   0  0
   31.3457  -20.6320    0.0000 C   0  0
   32.2513  -23.4774    0.0000 O   0  0
   30.3233  -21.5435    0.0000 O   0  0
   28.9562  -21.5435    0.0000 P   0  0
   27.5832  -21.5435    0.0000 O   0  0
   28.9503  -22.9106    0.0000 O   0  0
   28.9562  -20.1704    0.0000 O   0  0
   26.2220  -21.5435    0.0000 P   0  0
   24.8606  -21.5435    0.0000 O   0  0
   26.2220  -22.9106    0.0000 O   0  0
   26.2220  -20.1704    0.0000 O   0  0
   23.6746  -22.2329    0.0000 C   0  0  2  0  0  0
   23.6746  -23.6175    0.0000 C   0  0  2  0  0  0
   22.4770  -21.5493    0.0000 O   0  0
   22.4770  -24.3186    0.0000 C   0  0  1  0  0  0
   24.8606  -24.3011    0.0000 O   0  0
   21.2910  -22.2329    0.0000 C   0  0  2  0  0  0
   21.2910  -23.6175    0.0000 C   0  0
   22.4711  -25.7557    0.0000 O   0  0
   20.1049  -21.5493    0.0000 C   0  0
   20.1049  -24.2952    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 34  1  0
 32 35  1  0
 32 36  1  6
 34 37  1  6
 35 38  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 34 35  1  0
M  END
> <Source_Id>
C14830

> <Synonyms>
GDP-4-keto-6-L-deoxygalactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-4-keto-6-L-deoxygalactose

> <Canonical_Smiles>
C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@H](O)C1=O

> <MMDid>
10576

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.066594

$$$$

  SciTegic01210910582D

 22 21  0  0  1  0            999 V2000
   24.9312  -23.5236    0.0000 C   0  0
   26.1443  -24.2179    0.0000 C   0  0  2  0  0  0
   23.7116  -24.2241    0.0000 C   0  0
   27.3641  -23.5174    0.0000 C   0  0
   22.4983  -23.5299    0.0000 C   0  0
   28.7650  -23.5174    0.0000 C   0  0
   21.2849  -24.2304    0.0000 C   0  0
   29.9970  -24.1803    0.0000 C   0  0
   20.0717  -23.5361    0.0000 C   0  0
   31.2102  -23.4799    0.0000 C   0  0
   18.8522  -24.2366    0.0000 C   0  0
   32.6113  -23.4799    0.0000 C   0  0
   17.6388  -23.5425    0.0000 C   0  0
   33.8433  -24.1490    0.0000 C   0  0
   16.4193  -24.2429    0.0000 O   0  0
   17.6325  -22.1477    0.0000 O   0  0
   35.0315  -23.4173    0.0000 C   0  0
   36.2637  -24.0741    0.0000 C   0  0
   37.4519  -23.3422    0.0000 C   0  0
   38.6839  -23.9990    0.0000 C   0  0
   26.1454  -25.6196    0.0000 O   0  0
   27.3843  -26.3339    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  6
 21 22  1  0
M  END
> <Source_Id>
C14831
HMDB04706
LMFA01040066

> <Synonyms>
8(R)-HPODE
 (9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid
8(R)-hydroperoxylinoleic acid
LMFA01040066

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
8(R)-HPODE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/[C@@H](CCCCCCC(=O)O)OO

> <MMDid>
10577

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   28.5600  -24.2900    0.0000 C   0  0
   29.8200  -23.6600    0.0000 C   0  0
   31.1500  -24.2200    0.0000 C   0  0  2  0  0  0
   32.6200  -24.2200    0.0000 C   0  0  2  0  0  0
   33.8100  -23.5900    0.0000 C   0  0
   35.0000  -24.2200    0.0000 C   0  0
   36.2600  -23.5200    0.0000 C   0  0
   37.4500  -24.1500    0.0000 C   0  0
   38.6400  -23.5200    0.0000 C   0  0
   27.1600  -24.2900    0.0000 C   0  0  2  0  0  0
   23.5900  -23.5900    0.0000 C   0  0
   22.4000  -24.2900    0.0000 C   0  0
   21.1400  -23.5900    0.0000 C   0  0
   19.9500  -24.2900    0.0000 C   0  0
   18.7600  -23.5900    0.0000 C   0  0
   17.5700  -24.2900    0.0000 C   0  0
   16.3100  -23.5900    0.0000 O   0  0
   17.5700  -25.8300    0.0000 O   0  0
   24.7800  -24.2900    0.0000 C   0  0
   25.9700  -23.5900    0.0000 C   0  0
   26.7922  -26.0608    0.0000 O   0  0
   31.8500  -25.6900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  1
  3 22  1  6
  4 22  1  6
M  END
> <Source_Id>
C14832
LMFA02000013

> <Synonyms>
12,13-Epoxy-9-hydroxy-10-octadecenoate
 12(R),13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid
 (10E)-(9S,12R,13S)-12,13-Epoxy-9-hydroxyoctadec-10-enoic acid
LMFA02000013

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12,13-Epoxy-9-hydroxy-10-octadecenoate

> <Canonical_Smiles>
CCCCC[C@@H]1O[C@@H]1\C=C\[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
10578

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   28.6308  -22.7363    0.0000 C   0  0
   29.8538  -22.1248    0.0000 C   0  0
   31.1447  -22.6683    0.0000 C   0  0  1  0  0  0
   32.5715  -22.6683    0.0000 C   0  0  2  0  0  0
   33.7266  -22.0568    0.0000 C   0  0
   34.8816  -22.6683    0.0000 C   0  0
   36.1046  -21.9889    0.0000 C   0  0
   37.2596  -22.6004    0.0000 C   0  0
   38.4146  -21.9889    0.0000 C   0  0
   27.2720  -22.7363    0.0000 C   0  0  2  0  0  0
   23.8068  -22.0568    0.0000 C   0  0
   22.6518  -22.7363    0.0000 C   0  0
   21.4288  -22.0568    0.0000 C   0  0
   20.2738  -22.7363    0.0000 C   0  0
   19.1188  -22.0568    0.0000 C   0  0
   17.9637  -22.7363    0.0000 C   0  0
   16.7408  -22.0568    0.0000 O   0  0
   17.9637  -24.2310    0.0000 O   0  0
   24.9619  -22.7363    0.0000 C   0  0
   26.1169  -22.0568    0.0000 C   0  0
   26.9150  -24.4550    0.0000 O   0  0
   32.9105  -24.3828    0.0000 O   0  0
   30.8655  -24.4008    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  1
  4 22  1  6
  3 23  1  1
M  END
> <Source_Id>
C14833
HMDB04708
LMFA02000014

> <Synonyms>
9,12,13-TriHOME
 9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acid
 (10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acid
9,12,13-TriHOME
LMFA02000014

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
9,12,13-TriHOME

> <Canonical_Smiles>
CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
10579

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   28.6308  -22.7363    0.0000 C   0  0
   29.8538  -22.1248    0.0000 C   0  0
   31.1447  -22.6683    0.0000 C   0  0
   32.5715  -22.6683    0.0000 C   0  0
   33.7266  -22.0568    0.0000 C   0  0
   34.8816  -22.6683    0.0000 C   0  0
   36.1046  -21.9889    0.0000 C   0  0
   37.2596  -22.6004    0.0000 C   0  0
   38.4146  -21.9889    0.0000 C   0  0
   27.2720  -22.7363    0.0000 C   0  0
   23.8068  -22.0568    0.0000 C   0  0
   22.6518  -22.7363    0.0000 C   0  0
   21.4288  -22.0568    0.0000 C   0  0
   20.2738  -22.7363    0.0000 C   0  0
   19.1188  -22.0568    0.0000 C   0  0
   17.9637  -22.7363    0.0000 C   0  0
   16.7408  -22.0568    0.0000 O   0  0
   17.9637  -24.2310    0.0000 O   0  0
   24.9619  -22.7363    0.0000 C   0  0
   26.1169  -22.0568    0.0000 C   0  0
   27.9300  -24.3600    0.0000 O   0  0
   32.9105  -24.0328    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
  1 21  1  0
  4 22  1  0
M  END
> <Source_Id>
C14834
LMFA01070004

> <Synonyms>
9,10-Epoxy-13-hydroxy-11-octadecenoate
 (11E)-9,10-Epoxyoctadecenoic acid
LMFA01070004

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9,10-Epoxy-13-hydroxy-11-octadecenoate

> <Canonical_Smiles>
CCCCCC(O)\C=C\C1OC1CCCCCCCC(=O)O

> <MMDid>
10580

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 23 22  0  0  0  0            999 V2000
   28.6493  -22.7510    0.0000 C   0  0
   29.8731  -22.1391    0.0000 C   0  0
   31.1648  -22.6829    0.0000 C   0  0
   32.5925  -22.6829    0.0000 C   0  0
   33.7484  -22.0710    0.0000 C   0  0
   34.9041  -22.6829    0.0000 C   0  0
   36.1279  -22.0031    0.0000 C   0  0
   37.2836  -22.6150    0.0000 C   0  0
   38.4394  -22.0031    0.0000 C   0  0
   27.2896  -22.7510    0.0000 C   0  0
   23.8222  -22.0710    0.0000 C   0  0
   22.6664  -22.7510    0.0000 C   0  0
   21.4426  -22.0710    0.0000 C   0  0
   20.2869  -22.7510    0.0000 C   0  0
   19.1311  -22.0710    0.0000 C   0  0
   17.9753  -22.7510    0.0000 C   0  0
   16.7516  -22.0710    0.0000 O   0  0
   17.9753  -24.2466    0.0000 O   0  0
   24.9780  -22.7510    0.0000 C   0  0
   26.1338  -22.0710    0.0000 C   0  0
   32.9317  -24.0483    0.0000 O   0  0
   26.9227  -24.2382    0.0000 O   0  0
   28.9696  -24.2482    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 10  1  0
  4 21  1  0
 10 22  1  0
  1 23  1  0
M  END
> <Source_Id>
C14835
LMFA01050133

> <Synonyms>
9,10,13-TriHOME
 9,10,13-Trihydroxyoctadec-11-enoic acid
 (11E)-9,10,13-Trihydroxyoctadec-11-enoic acid
LMFA01050133

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9,10,13-TriHOME

> <Canonical_Smiles>
CCCCCC(O)\C=C\C(O)C(O)CCCCCCCC(=O)O

> <MMDid>
10581

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   25.0120  -22.7009    0.0000 C   0  0
   26.1630  -22.0239    0.0000 C   0  0
   23.8611  -22.0239    0.0000 C   0  0
   27.3816  -22.7009    0.0000 C   0  0
   22.6424  -22.7009    0.0000 C   0  0
   28.7356  -22.7009    0.0000 C   0  0
   21.4915  -22.0239    0.0000 C   0  0
   29.9543  -22.0916    0.0000 C   0  0
   20.3406  -22.7009    0.0000 C   0  0
   31.1052  -22.7686    0.0000 C   0  0
   19.1219  -22.0239    0.0000 C   0  0
   32.4593  -22.7686    0.0000 C   0  0
   17.9710  -22.7009    0.0000 C   0  0
   33.6102  -22.0916    0.0000 C   0  0
   16.8200  -22.0239    0.0000 O   0  0
   17.9710  -24.0550    0.0000 O   0  0
   34.7611  -22.7686    0.0000 C   0  0
   35.9798  -22.1593    0.0000 C   0  0
   37.1307  -22.9041    0.0000 C   0  0
   38.3494  -22.2270    0.0000 C   0  0
   28.1263  -24.3935    0.0000 O   0  0
   31.7100  -24.3600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
  4 21  1  0
 10 22  1  0
 12 22  1  0
M  END
> <Source_Id>
C14836

> <Synonyms>
9,10-12,13-Diepoxyoctadecanoate
 9,10-12,13-Diepoxyoctadecanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-12,13-Diepoxyoctadecanoate

> <Canonical_Smiles>
CCCCCC1OC1CC2OC2CCCCCCCC(=O)O

> <MMDid>
10582

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   25.0685  -22.7339    0.0000 C   0  0
   26.1963  -22.0705    0.0000 C   0  0
   23.9408  -22.0705    0.0000 C   0  0
   27.3904  -22.7339    0.0000 C   0  0
   22.7466  -22.7339    0.0000 C   0  0
   28.7171  -22.7339    0.0000 C   0  0
   21.6189  -22.0705    0.0000 C   0  0
   29.9113  -22.1369    0.0000 C   0  0
   20.4911  -22.7339    0.0000 C   0  0
   31.0390  -22.8002    0.0000 C   0  0
   19.2970  -22.0705    0.0000 C   0  0
   32.3659  -22.8002    0.0000 C   0  0
   18.1692  -22.7339    0.0000 C   0  0
   33.4936  -22.1369    0.0000 C   0  0
   17.0414  -22.0705    0.0000 O   0  0
   18.1692  -24.0607    0.0000 O   0  0
   34.6213  -22.8002    0.0000 C   0  0
   35.8155  -22.2032    0.0000 C   0  0
   36.9432  -22.9330    0.0000 C   0  0
   38.1374  -22.2695    0.0000 C   0  0
   31.6316  -24.3596    0.0000 O   0  0
   27.0343  -24.3891    0.0000 O   0  0
   29.0416  -24.3877    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 12 21  1  0
  4 22  1  0
  6 23  1  0
M  END
> <Source_Id>
C14837

> <Synonyms>
9,10-Dihydroxy-12,13-epoxyoctadecanoate
 9,10-Dihydroxy-12,13-epoxyoctadecanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-Dihydroxy-12,13-epoxyoctadecanoate

> <Canonical_Smiles>
CCCCCC1OC1CC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
10583

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   20.7900  -16.3100    0.0000 C   0  0
   20.7900  -17.7100    0.0000 C   0  0
   19.6000  -15.6100    0.0000 N   0  0
   18.4100  -16.3100    0.0000 N   0  0
   18.4100  -17.7100    0.0000 C   0  0
   19.6000  -18.4100    0.0000 C   0  0
   17.1500  -18.4100    0.0000 O   0  0
   17.1500  -15.6100    0.0000 C   0  0
   17.1500  -14.2100    0.0000 C   0  0
   15.9600  -13.5100    0.0000 C   0  0
   14.7000  -14.2100    0.0000 C   0  0
   14.7000  -15.6100    0.0000 C   0  0
   15.9600  -16.3100    0.0000 C   0  0
   13.5100  -13.5100    0.0000 Cl  0  0
   20.7900  -16.3100    0.0000 C   0  0
   21.9100  -15.4000    0.0000 C   0  0
   23.2400  -15.7500    0.0000 C   0  0
   23.8700  -17.0100    0.0000 S   0  0
   23.2400  -18.2700    0.0000 C   0  0
   21.9100  -18.5500    0.0000 C   0  0
   24.2255  -14.7556    0.0000 C   0  0
   23.8571  -13.4050    0.0000 C   0  0
   22.5271  -13.0550    0.0000 C   0  0
   21.5416  -14.0493    0.0000 C   0  0
   25.2700  -17.0100    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  6  2  0
  5  7  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 11 14  1  0
 17 18  1  0
 15  2  1  0
 18 19  1  0
 16 17  1  0
  2 20  1  0
 15 16  1  0
 19 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 16 24  2  0
 18 25  2  0
M  END
> <Source_Id>
C14838

> <Synonyms>
Y 23684
 2-(4-Chlorophenyl)-5,6-dihydro-[1]benzothepino[5,4-c]pyridazin- 3(2H)-one-7-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Y 23684

> <Canonical_Smiles>
Clc1ccc(cc1)N2N=CC3(=CC2=O)CCS(=O)c4ccccc4C3

> <MMDid>
10584

> <Molecular_Formula>
C19H16ClN2O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.06210171

$$$$

  SciTegic01210910582D

  8  9  0  0  0  0            999 V2000
   22.9600  -17.1500    0.0000 C   0  0
   22.9600  -18.5500    0.0000 C   0  0
   24.1724  -19.2500    0.0000 C   0  0
   25.3849  -18.5500    0.0000 C   0  0
   25.3849  -17.1500    0.0000 C   0  0
   24.1724  -16.4500    0.0000 C   0  0
   24.1724  -15.0502    0.0000 Br  0  0
   25.3400  -19.9500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  4  8  1  0
M  END
> <Source_Id>
C14839
C14839

> <Synonyms>
Bromobenzene-3,4-oxide
 Bromobenzene-3,4-epoxide
Bromobenzene-3,4-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bromobenzene-3,4-oxide

> <Canonical_Smiles>
BrC1=CC2OC2C=C1

> <MMDid>
10585

> <Molecular_Formula>
C6H5BrO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.9523776

$$$$

  SciTegic01210910582D

  8  9  0  0  0  0            999 V2000
   23.3800  -19.9500    0.0000 C   0  0
   23.3800  -21.3500    0.0000 C   0  0
   24.5700  -22.0500    0.0000 C   0  0
   25.8300  -21.3500    0.0000 C   0  0
   25.8300  -19.9500    0.0000 C   0  0
   24.5700  -19.2500    0.0000 C   0  0
   24.5700  -17.8500    0.0000 Br  0  0
   27.0200  -20.6500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  6  7  1  0
  5  8  1  0
  4  8  1  0
M  END
> <Source_Id>
C14840
C14840

> <Synonyms>
Bromobenzene-2,3-oxide
 Bromobenzene-2,3-epoxide
Bromobenzene-2,3-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bromobenzene-2,3-oxide

> <Canonical_Smiles>
BrC1=CC=CC2OC12

> <MMDid>
10586

> <Molecular_Formula>
C6H5BrO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.9523776

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   18.1300  -18.2000    0.0000 C   0  0
   18.1300  -19.6000    0.0000 C   0  0
   19.3424  -20.3000    0.0000 C   0  0
   20.5549  -19.6000    0.0000 C   0  0
   20.5549  -18.2000    0.0000 C   0  0
   19.3424  -17.5000    0.0000 C   0  0
   19.3424  -16.1002    0.0000 Br  0  0
   21.7860  -17.4890    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
M  END
> <Source_Id>
C14841
DB04586

> <Synonyms>
2-Bromophenol
 o-Bromophenol
2-bromophenol

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-Bromophenol

> <Canonical_Smiles>
Oc1ccccc1Br

> <MMDid>
10587

> <Molecular_Formula>
C6H5BrO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.9523776

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   23.3703  -19.9417    0.0000 C   0  0
   23.3703  -21.3411    0.0000 C   0  0
   24.5598  -22.0408    0.0000 C   0  0
   25.8193  -21.3411    0.0000 C   0  0
   25.8193  -19.9417    0.0000 C   0  0
   24.5598  -19.2420    0.0000 C   0  0
   24.5598  -17.8426    0.0000 Br  0  0
   27.0302  -19.2292    0.0000 O   0  0
   27.0377  -22.0581    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C14842
C14842

> <Synonyms>
Bromobenzene-2,3-dihydrodiol
 3-Bromo-3,5-cyclohexadiene-1,2-diol
Bromobenzene-2,3-dihydrodiol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bromobenzene-2,3-dihydrodiol

> <Canonical_Smiles>
OC1C=CC=C(Br)C1O

> <MMDid>
10588

> <Molecular_Formula>
C6H7BrO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.9629426

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   24.0105  -19.2506    0.0000 C   0  0
   24.0105  -20.6506    0.0000 C   0  0
   25.2230  -21.3506    0.0000 C   0  0
   26.4355  -20.6506    0.0000 C   0  0
   26.4355  -19.2506    0.0000 C   0  0
   25.2230  -18.5505    0.0000 C   0  0
   25.2230  -17.1507    0.0000 Br  0  0
   25.2230  -22.7505    0.0000 O   0  0
   27.6659  -21.3612    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C14843

> <Synonyms>
4-Bromocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Bromocatechol

> <Canonical_Smiles>
Oc1ccc(Br)cc1O

> <MMDid>
10589

> <Molecular_Formula>
C6H5BrO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9472926

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   23.4108  -19.2888    0.0000 C   0  0
   23.4108  -20.6864    0.0000 C   0  0
   24.6213  -21.3853    0.0000 C   0  0
   25.8318  -20.6864    0.0000 C   0  0
   25.8318  -19.2888    0.0000 C   0  0
   24.6213  -18.5898    0.0000 C   0  0
   24.6213  -17.1923    0.0000 Br  0  0
   24.6213  -22.7829    0.0000 O   0  0
   27.0601  -21.3959    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C14844
C14844

> <Synonyms>
Bromobenzene-3,4-dihydrodiol
 4-Bromo-3,5-cyclohexadiene-1,2-diol
Bromobenzene-3,4-dihydrodiol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bromobenzene-3,4-dihydrodiol

> <Canonical_Smiles>
OC1C=CC(=CC1O)Br

> <MMDid>
10590

> <Molecular_Formula>
C6H7BrO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.9629426

$$$$

  SciTegic01210910582D

  9 10  0  0  0  0            999 V2000
   18.4800  -16.6600    0.0000 C   0  0
   18.4800  -18.0600    0.0000 C   0  0
   19.6924  -18.7600    0.0000 C   0  0
   20.9049  -18.0600    0.0000 C   0  0
   20.9049  -16.6600    0.0000 C   0  0
   19.6924  -15.9600    0.0000 C   0  0
   19.6924  -14.5602    0.0000 Br  0  0
   19.6924  -20.1598    0.0000 O   0  0
   22.1200  -17.3600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5  9  1  0
M  END
> <Source_Id>
C14845

> <Synonyms>
4-Bromophenol-2,3-epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Bromophenol-2,3-epoxide

> <Canonical_Smiles>
OC1=CC=C(Br)C2OC12

> <MMDid>
10591

> <Molecular_Formula>
C6H5BrO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9472926

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.7400  -17.2200    0.0000 C   0  0
   19.7400  -18.6200    0.0000 C   0  0
   20.9524  -19.3200    0.0000 C   0  0
   22.1649  -18.6200    0.0000 C   0  0
   22.1649  -17.2200    0.0000 C   0  0
   20.9524  -16.5200    0.0000 C   0  0
   20.9524  -15.1202    0.0000 Br  0  0
   20.9524  -20.7198    0.0000 O   0  0
   23.3960  -19.3310    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  2  0
  4  9  2  0
M  END
> <Source_Id>
C14846

> <Synonyms>
4-Bromo-3,5-cyclohexadiene-1,2-dione
 4-Bromo-1,2-benzoquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Bromo-3,5-cyclohexadiene-1,2-dione

> <Canonical_Smiles>
BrC1=CC(=O)C(=O)C=C1

> <MMDid>
10592

> <Molecular_Formula>
C6H3BrO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.9316426

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   19.0400  -20.1600    0.0000 C   0  0  1  0  0  0
   20.3000  -20.7900    0.0000 C   0  0
   17.8500  -20.8600    0.0000 N   0  0
   19.0400  -18.7600    0.0000 C   0  0
   21.4900  -20.0900    0.0000 N   0  0
   20.3700  -22.4000    0.0000 O   0  0
   16.6600  -20.2300    0.0000 C   0  0
   20.2300  -18.0600    0.0000 S   0  0
   22.6800  -20.7200    0.0000 C   0  0
   15.4700  -20.9300    0.0000 C   0  0
   16.6600  -18.8300    0.0000 O   0  0
   23.8700  -20.0200    0.0000 C   0  0
   14.2800  -20.3000    0.0000 C   0  0
   25.0600  -20.6500    0.0000 O   0  0
   23.8700  -18.6200    0.0000 O   0  0
   13.0900  -21.0700    0.0000 C   0  0  1  0  0  0
   11.8300  -20.3700    0.0000 C   0  0
   13.0900  -22.4000    0.0000 N   0  0
   10.7100  -21.2100    0.0000 O   0  0
   11.8300  -18.9700    0.0000 O   0  0
   18.9700  -14.6300    0.0000 C   0  0
   18.9700  -16.0300    0.0000 C   0  0
   20.2300  -16.7300    0.0000 C   0  0
   21.4200  -16.0300    0.0000 C   0  0
   21.4200  -14.6300    0.0000 C   0  0
   20.2300  -13.9300    0.0000 C   0  0
   20.2300  -12.5300    0.0000 Br  0  0
   22.6800  -16.7300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 26 27  1  0
 23  8  1  0
 24 28  1  0
M  END
> <Source_Id>
C14847

> <Synonyms>
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C=CC(=CC1O)Br)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10593

> <Molecular_Formula>
C16H22BrN3O7S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.0361856

$$$$

  SciTegic01210910582D

 28 28  0  0  1  0            999 V2000
   17.2200  -27.6500    0.0000 C   0  0  1  0  0  0
   18.4800  -28.2800    0.0000 C   0  0
   16.0300  -28.3500    0.0000 N   0  0
   17.2200  -26.2500    0.0000 C   0  0
   19.6700  -27.5800    0.0000 N   0  0
   18.5500  -29.8900    0.0000 O   0  0
   14.8400  -27.7200    0.0000 C   0  0
   20.8600  -28.2100    0.0000 C   0  0
   13.6500  -28.4200    0.0000 C   0  0
   14.8400  -26.3200    0.0000 O   0  0
   22.0500  -27.5100    0.0000 C   0  0
   12.4600  -27.7900    0.0000 C   0  0
   23.2400  -28.1400    0.0000 O   0  0
   22.0500  -26.1100    0.0000 O   0  0
   11.2700  -28.5600    0.0000 C   0  0  1  0  0  0
   10.0100  -27.8600    0.0000 C   0  0
   11.2700  -29.8900    0.0000 N   0  0
    8.8900  -28.7000    0.0000 O   0  0
   10.0800  -26.4600    0.0000 O   0  0
   18.4100  -24.6400    0.0000 S   0  0
   17.7100  -21.0000    0.0000 C   0  0
   16.3100  -21.0000    0.0000 C   0  0
   15.6100  -22.1900    0.0000 C   0  0
   16.3100  -23.4500    0.0000 C   0  0
   17.7100  -23.4500    0.0000 C   0  0
   18.4100  -22.1900    0.0000 C   0  0
   19.8100  -22.1900    0.0000 Br  0  0
   15.6100  -24.6400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  6
 16 18  1  0
 16 19  2  0
  4 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  2  0
 26 27  1  0
 25 20  1  0
 24 28  1  0
M  END
> <Source_Id>
C14848

> <Synonyms>
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC=C1Br)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10594

> <Molecular_Formula>
C16H22BrN3O7S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.0361856

$$$$

  SciTegic01210910582D

 21 26  0  0  0  0            999 V2000
   25.8484  -20.3139    0.0000 C   0  0
   27.0393  -19.6133    0.0000 C   0  0
   24.6574  -19.6133    0.0000 C   0  0
   25.8484  -21.7149    0.0000 C   0  0
   27.0393  -18.2123    0.0000 C   0  0
   28.3002  -20.3139    0.0000 C   0  0
   23.4665  -20.3139    0.0000 C   0  0
   24.6574  -18.2123    0.0000 C   0  0
   24.6574  -22.4155    0.0000 C   0  0
   27.0393  -22.4155    0.0000 C   0  0
   25.8484  -17.5117    0.0000 C   0  0
   28.3002  -17.5117    0.0000 C   0  0
   28.3002  -21.7149    0.0000 C   0  0
   29.4911  -19.6133    0.0000 C   0  0
   23.4665  -21.7149    0.0000 C   0  0
   22.2056  -19.6133    0.0000 C   0  0
   29.4911  -18.2123    0.0000 C   0  0
   22.2756  -22.4155    0.0000 C   0  0
   21.0147  -20.3139    0.0000 C   0  0
   21.0147  -21.7149    0.0000 C   0  0
   21.0000  -18.9000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 19 21  1  0
 16 21  1  0
M  END
> <Source_Id>
C14849
C14849

> <Synonyms>
Benzo[a]pyrene-9,10-oxide
 Benzo[a]pyrene-9,10-epoxide
Benzo[a]pyrene-9,10-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-9,10-oxide

> <Canonical_Smiles>
O1C2C=Cc3cc4ccc5cccc6ccc(c3C12)c4c56

> <MMDid>
10595

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 26  0  0  0  0            999 V2000
   25.8484  -20.3139    0.0000 C   0  0
   27.0393  -19.6133    0.0000 C   0  0
   24.6574  -19.6133    0.0000 C   0  0
   25.8484  -21.7149    0.0000 C   0  0
   27.0393  -18.2123    0.0000 C   0  0
   28.3002  -20.3139    0.0000 C   0  0
   23.4665  -20.3139    0.0000 C   0  0
   24.6574  -18.2123    0.0000 C   0  0
   24.6574  -22.4155    0.0000 C   0  0
   27.0393  -22.4155    0.0000 C   0  0
   25.8484  -17.5117    0.0000 C   0  0
   28.3002  -17.5117    0.0000 C   0  0
   28.3002  -21.7149    0.0000 C   0  0
   29.4911  -19.6133    0.0000 C   0  0
   23.4665  -21.7149    0.0000 C   0  0
   22.2056  -19.6133    0.0000 C   0  0
   29.4911  -18.2123    0.0000 C   0  0
   22.2756  -22.4155    0.0000 C   0  0
   21.0147  -20.3139    0.0000 C   0  0
   21.0147  -21.7149    0.0000 C   0  0
   21.0000  -23.1000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  1  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 20 21  1  0
 18 21  1  0
M  END
> <Source_Id>
C14850
C14850

> <Synonyms>
Benzo[a]pyrene-7,8-oxide
 Benzo[a]pyrene-7,8-epoxide
Benzo[a]pyrene-7,8-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-7,8-oxide

> <Canonical_Smiles>
O1C2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C12

> <MMDid>
10596

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 21 26  0  0  0  0            999 V2000
   25.8182  -19.9251    0.0000 C   0  0
   27.0109  -19.2235    0.0000 C   0  0
   24.6253  -19.2235    0.0000 C   0  0
   25.8182  -21.3283    0.0000 C   0  0
   27.0109  -17.8203    0.0000 C   0  0
   28.2737  -19.9251    0.0000 C   0  0
   23.4326  -19.9251    0.0000 C   0  0
   24.6253  -17.8203    0.0000 C   0  0
   24.6253  -22.0300    0.0000 C   0  0
   27.0109  -22.0300    0.0000 C   0  0
   25.8182  -17.1186    0.0000 C   0  0
   28.2737  -17.1186    0.0000 C   0  0
   28.2737  -21.3283    0.0000 C   0  0
   29.4665  -19.2235    0.0000 C   0  0
   23.4326  -21.3283    0.0000 C   0  0
   22.1698  -19.2235    0.0000 C   0  0
   29.4665  -17.8203    0.0000 C   0  0
   22.2399  -22.0300    0.0000 C   0  0
   20.9770  -19.9251    0.0000 C   0  0
   20.9770  -21.3283    0.0000 C   0  0
   28.1834  -22.7155    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  0
 12 17  2  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  1  0
 19 20  1  0
 10 21  1  0
 13 21  1  0
M  END
> <Source_Id>
C14851
C14851

> <Synonyms>
Benzo[a]pyrene-4,5-oxide
 Benzo[a]pyrene-4,5-epoxide
Benzo[a]pyrene-4,5-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-4,5-oxide

> <Canonical_Smiles>
O1C2C1c3cc4ccccc4c5ccc6cccc2c6c35

> <MMDid>
10597

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910582D

 22 26  0  0  0  0            999 V2000
   25.8252  -19.9456    0.0000 C   0  0
   27.0150  -19.2457    0.0000 C   0  0
   24.6352  -19.2457    0.0000 C   0  0
   25.8252  -21.3454    0.0000 C   0  0
   27.0150  -17.8459    0.0000 C   0  0
   28.2747  -19.9456    0.0000 C   0  0
   23.4454  -19.9456    0.0000 C   0  0
   24.6352  -17.8459    0.0000 C   0  0
   24.6352  -22.0453    0.0000 C   0  0
   27.0150  -22.0453    0.0000 C   0  0
   25.8252  -17.1459    0.0000 C   0  0
   28.2747  -17.1459    0.0000 C   0  0
   28.2747  -21.3454    0.0000 C   0  0
   29.4646  -19.2457    0.0000 C   0  0
   23.4454  -21.3454    0.0000 C   0  0
   22.1856  -19.2457    0.0000 C   0  0
   29.4646  -17.8459    0.0000 C   0  0
   22.2556  -22.0453    0.0000 C   0  0
   20.9958  -19.9456    0.0000 C   0  0
   20.9958  -21.3454    0.0000 C   0  0
   19.7903  -22.0547    0.0000 O   0  0
   22.2728  -23.4499    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  1  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
M  END
> <Source_Id>
C14852
C14852

> <Synonyms>
Benzo[a]pyrene-7,8-diol
 Benzo[a]pyrene-7,8-dihydrodiol
Benzo[a]pyrene-7,8-diol

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-7,8-diol

> <Canonical_Smiles>
OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O

> <MMDid>
10598

> <Molecular_Formula>
C20H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.09938

$$$$

  SciTegic01210910582D

 23 28  0  0  0  0            999 V2000
   26.4043  -19.6103    0.0000 C   0  0
   27.5949  -18.9099    0.0000 C   0  0
   25.2134  -18.9099    0.0000 C   0  0
   26.4043  -21.0112    0.0000 C   0  0
   27.5949  -17.5091    0.0000 C   0  0
   28.8556  -19.6103    0.0000 C   0  0
   24.0227  -19.6103    0.0000 C   0  0
   25.2134  -17.5091    0.0000 C   0  0
   25.2134  -21.7116    0.0000 C   0  0
   27.5949  -21.7116    0.0000 C   0  0
   26.4043  -16.8086    0.0000 C   0  0
   28.8556  -16.8086    0.0000 C   0  0
   28.8556  -21.0112    0.0000 C   0  0
   30.0463  -18.9099    0.0000 C   0  0
   24.0227  -21.0112    0.0000 C   0  0
   22.7620  -18.9099    0.0000 C   0  0
   30.0463  -17.5091    0.0000 C   0  0
   22.8320  -21.7116    0.0000 C   0  0
   21.5713  -19.6103    0.0000 C   0  0
   21.5713  -21.0112    0.0000 C   0  0
   20.3649  -21.7210    0.0000 O   0  0
   22.8492  -23.1172    0.0000 O   0  0
   21.5600  -18.2000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  2  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 16 23  1  0
M  END
> <Source_Id>
C14853
C14853

> <Synonyms>
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide
 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide

> <Canonical_Smiles>
OC1C2OC2c3c(cc4ccc5cccc6ccc3c4c56)C1O

> <MMDid>
10599

> <Molecular_Formula>
C20H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.094295

$$$$

  SciTegic01210910582D

 22 27  0  0  0  0            999 V2000
   25.8181  -19.9250    0.0000 C   0  0
   27.0108  -19.2234    0.0000 C   0  0
   24.6252  -19.2234    0.0000 C   0  0
   25.8181  -21.3282    0.0000 C   0  0
   27.0108  -17.8202    0.0000 C   0  0
   28.2735  -19.9250    0.0000 C   0  0
   23.4325  -19.9250    0.0000 C   0  0
   24.6252  -17.8202    0.0000 C   0  0
   24.6252  -22.0299    0.0000 C   0  0
   27.0108  -22.0299    0.0000 C   0  0
   25.8181  -17.1185    0.0000 C   0  0
   28.2735  -17.1185    0.0000 C   0  0
   28.2735  -21.3282    0.0000 C   0  0
   29.4663  -19.2234    0.0000 C   0  0
   23.4325  -21.3282    0.0000 C   0  0
   22.1697  -19.2234    0.0000 C   0  0
   29.4663  -17.8202    0.0000 C   0  0
   22.2398  -22.0299    0.0000 C   0  0
   20.9769  -19.9250    0.0000 C   0  0
   20.9769  -21.3282    0.0000 C   0  0
   28.1832  -22.7154    0.0000 O   0  0
   19.7897  -19.2463    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  7 15  1  0
  7 16  1  0
 12 17  2  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
  8 11  2  0
  9 15  2  0
 10 13  1  0
 14 17  1  0
 19 20  1  0
 10 21  1  0
 13 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C14854
C14854

> <Synonyms>
9-Hydroxybenzo[a]pyrene-4,5-oxide
 9-Hydroxybenzo[a]pyrene-4,5-epoxide
9-Hydroxybenzo[a]pyrene-4,5-oxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9-Hydroxybenzo[a]pyrene-4,5-oxide

> <Canonical_Smiles>
Oc1ccc2cc3C4OC4c5cccc6ccc(c2c1)c3c56

> <MMDid>
10600

> <Molecular_Formula>
C20H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.08373

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   26.1800  -29.0500    0.0000 C   0  0  1  0  0  0
   27.4400  -29.6800    0.0000 C   0  0
   24.9900  -29.7500    0.0000 N   0  0
   26.1800  -27.6500    0.0000 C   0  0
   28.6300  -28.9800    0.0000 N   0  0
   27.5100  -31.2900    0.0000 O   0  0
   23.8000  -29.1200    0.0000 C   0  0
   27.3700  -26.9500    0.0000 S   0  0
   29.8200  -29.6100    0.0000 C   0  0
   22.6100  -29.8200    0.0000 C   0  0
   23.8000  -27.7200    0.0000 O   0  0
   31.0100  -28.9100    0.0000 C   0  0
   21.4200  -29.1900    0.0000 C   0  0
   32.2000  -29.5400    0.0000 O   0  0
   31.0100  -27.5100    0.0000 O   0  0
   20.2300  -29.9600    0.0000 C   0  0  1  0  0  0
   18.9700  -29.2600    0.0000 C   0  0
   20.2300  -31.2900    0.0000 N   0  0
   17.8500  -30.1000    0.0000 O   0  0
   19.0400  -27.8600    0.0000 O   0  0
   26.1800  -23.3100    0.0000 C   0  0
   27.3700  -22.6100    0.0000 C   0  0
   24.9900  -22.6100    0.0000 C   0  0
   26.1800  -24.7100    0.0000 C   0  0
   27.3700  -21.2100    0.0000 C   0  0
   28.6300  -23.3100    0.0000 C   0  0
   23.8000  -23.3100    0.0000 C   0  0
   24.9900  -21.2100    0.0000 C   0  0
   24.9900  -25.4100    0.0000 C   0  0
   27.3700  -25.4100    0.0000 C   0  0
   26.1800  -20.5100    0.0000 C   0  0
   28.6300  -20.5100    0.0000 C   0  0
   28.6300  -24.7100    0.0000 C   0  0
   29.8200  -22.6100    0.0000 C   0  0
   23.8000  -24.7100    0.0000 C   0  0
   22.5400  -22.6100    0.0000 C   0  0
   29.8200  -21.2100    0.0000 C   0  0
   22.6100  -25.4100    0.0000 C   0  0
   21.3500  -23.3100    0.0000 C   0  0
   21.3500  -24.7100    0.0000 C   0  0
   29.8200  -25.4100    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 26 34  2  0
 27 35  1  0
 27 36  1  0
 32 37  2  0
 35 38  1  0
 36 39  2  0
 38 40  2  0
 28 31  2  0
 29 35  2  0
 30 33  1  0
 34 37  1  0
 39 40  1  0
 33 41  1  0
 30  8  1  0
M  END
> <Source_Id>
C14855

> <Synonyms>
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C(O)c2cccc3ccc4c5ccccc5cc1c4c23)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10601

> <Molecular_Formula>
C30H29N3O7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.172623

$$$$

  SciTegic01210910582D

 41 45  0  0  1  0            999 V2000
   25.4298  -30.7965    0.0000 C   0  0  1  0  0  0
   26.6548  -31.4525    0.0000 C   0  0
   24.2514  -31.5280    0.0000 N   0  0
   25.4298  -29.4092    0.0000 C   0  0
   27.8331  -30.7211    0.0000 N   0  0
   26.7187  -33.0484    0.0000 O   0  0
   23.0267  -30.8719    0.0000 C   0  0
   29.0580  -31.3770    0.0000 C   0  0
   21.8424  -31.6034    0.0000 C   0  0
   23.0266  -29.4847    0.0000 O   0  0
   30.2364  -30.6400    0.0000 C   0  0
   20.6234  -30.9475    0.0000 C   0  0
   31.4614  -31.2958    0.0000 O   0  0
   30.2422  -29.2524    0.0000 O   0  0
   19.4391  -31.6849    0.0000 C   0  0  1  0  0  0
   18.2143  -31.0288    0.0000 C   0  0
   19.4856  -33.0722    0.0000 N   0  0
   17.0706  -31.8183    0.0000 O   0  0
   18.2375  -29.6356    0.0000 O   0  0
   30.6743  -25.4203    0.0000 C   0  0
   31.8649  -24.7199    0.0000 C   0  0
   29.4834  -24.7199    0.0000 C   0  0
   30.6743  -26.8212    0.0000 C   0  0
   31.8649  -23.3191    0.0000 C   0  0
   33.1256  -25.4203    0.0000 C   0  0
   28.2927  -25.4203    0.0000 C   0  0
   29.4834  -23.3191    0.0000 C   0  0
   29.4834  -27.5216    0.0000 C   0  0
   31.8649  -27.5216    0.0000 C   0  0
   30.6743  -22.6186    0.0000 C   0  0
   33.1256  -22.6186    0.0000 C   0  0
   33.1256  -26.8212    0.0000 C   0  0
   34.3163  -24.7199    0.0000 C   0  0
   28.2927  -26.8212    0.0000 C   0  0
   27.0320  -24.7199    0.0000 C   0  0
   34.3163  -23.3191    0.0000 C   0  0
   27.1020  -27.5216    0.0000 C   0  0
   25.8413  -25.4203    0.0000 C   0  0
   25.8413  -26.8212    0.0000 C   0  0
   27.1192  -28.9272    0.0000 O   0  0
   24.6313  -27.5332    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  6
 16 18  1  0
 16 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  1  0
 23 29  2  0
 24 30  1  0
 24 31  2  0
 25 32  2  0
 25 33  1  0
 26 34  1  0
 26 35  1  0
 31 36  1  0
 34 37  1  0
 35 38  2  0
 37 39  1  0
 27 30  2  0
 28 34  2  0
 29 32  1  0
 33 36  2  0
 38 39  1  0
 37 40  1  0
 39 41  1  0
  4 41  1  0
M  END
> <Source_Id>
C14856

> <Synonyms>
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10602

> <Molecular_Formula>
C30H29N3O7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.172623

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   24.0077  -18.8982    0.0000 Cl  0  0
   25.2199  -19.5981    0.0000 C   0  0
   26.4328  -18.8978    0.0000 C   0  0
   25.2199  -20.9979    0.0000 Cl  0  0
   25.2000  -18.2000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  5  1  0
M  END
> <Source_Id>
C14857
C14857

> <Synonyms>
1,1-Dichloroethylene epoxide
 2,2-Dichlorooxirane
1,1-Dichloroethylene epoxide

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,1-Dichloroethylene epoxide

> <Canonical_Smiles>
ClC1(Cl)CO1

> <MMDid>
10603

> <Molecular_Formula>
C2H2Cl2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.94827042

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   24.0077  -18.8982    0.0000 Cl  0  0
   25.2199  -19.5981    0.0000 C   0  0
   26.4328  -18.8978    0.0000 C   0  0
   25.2199  -20.9979    0.0000 Cl  0  0
   27.6664  -19.6103    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
M  END
> <Source_Id>
C14858
C14858

> <Synonyms>
2,2-Dichloroacetaldehyde
2,2-Dichloroacetaldehyde

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,2-Dichloroacetaldehyde

> <Canonical_Smiles>
ClC(Cl)C=O

> <MMDid>
10604

> <Molecular_Formula>
C2H2Cl2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.94827042

$$$$

  SciTegic01210910582D

  5  4  0  0  0  0            999 V2000
   23.4124  -18.8853    0.0000 Cl  0  0
   24.6193  -19.5821    0.0000 C   0  0
   25.8268  -18.8849    0.0000 C   0  0
   27.0550  -19.5943    0.0000 O   0  0
   25.8270  -17.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
> <Source_Id>
C14859
C14859

> <Synonyms>
Chloroacetyl chloride
Chloroacetyl chloride

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chloroacetyl chloride

> <Canonical_Smiles>
ClCC(=O)Cl

> <MMDid>
10605

> <Molecular_Formula>
C2H2Cl2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.94827042

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   23.3793  -20.3151    0.0000 Cl  0  0
   24.5881  -21.0130    0.0000 C   0  0
   25.7975  -20.3147    0.0000 C   0  0
   27.0277  -21.0252    0.0000 O   0  0
   25.7977  -18.9276    0.0000 O   0  0
   24.5880  -22.3999    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
M  END
> <Source_Id>
C14860

> <Synonyms>
2,2-Dichloro-1,1-ethanediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dichloro-1,1-ethanediol

> <Canonical_Smiles>
OC(O)C(Cl)Cl

> <MMDid>
10606

> <Molecular_Formula>
C2H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.95883542

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   25.0600  -30.2400    0.0000 C   0  0  1  0  0  0
   26.3200  -30.8700    0.0000 C   0  0
   23.8700  -30.9400    0.0000 N   0  0
   25.0600  -28.8400    0.0000 C   0  0
   27.5100  -30.1700    0.0000 N   0  0
   26.3900  -32.4800    0.0000 O   0  0
   22.6800  -30.3100    0.0000 C   0  0
   26.2500  -28.1400    0.0000 S   0  0
   28.7000  -30.8000    0.0000 C   0  0
   21.4900  -31.0100    0.0000 C   0  0
   22.6800  -28.9100    0.0000 O   0  0
   29.8900  -30.1000    0.0000 C   0  0
   20.3000  -30.3800    0.0000 C   0  0
   31.0800  -30.7300    0.0000 O   0  0
   29.8900  -28.7000    0.0000 O   0  0
   19.1100  -31.1500    0.0000 C   0  0  1  0  0  0
   17.8500  -30.4500    0.0000 C   0  0
   19.1100  -32.4800    0.0000 N   0  0
   16.7300  -31.2900    0.0000 O   0  0
   17.9200  -29.0500    0.0000 O   0  0
   23.8700  -26.6700    0.0000 Cl  0  0
   25.0600  -25.9700    0.0000 C   0  0
   26.2500  -26.6700    0.0000 C   0  0
   27.5100  -25.9700    0.0000 O   0  0
   25.0600  -24.5700    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  8  1  0
 22 25  1  0
M  END
> <Source_Id>
C14861

> <Synonyms>
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10607

> <Molecular_Formula>
C12H19Cl2N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.03207842

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   26.4106  -21.7249    0.0000 C   0  0  1  0  0  0
   27.6717  -22.3554    0.0000 C   0  0
   25.2196  -22.4255    0.0000 N   0  0
   26.4106  -20.3237    0.0000 C   0  0
   28.8626  -21.6548    0.0000 N   0  0
   27.7417  -23.9667    0.0000 O   0  0
   24.0287  -21.7949    0.0000 C   0  0
   27.6016  -19.6232    0.0000 S   0  0
   30.0536  -22.2853    0.0000 C   0  0
   22.8377  -22.4955    0.0000 C   0  0
   24.0287  -20.3938    0.0000 O   0  0
   31.2446  -21.5848    0.0000 C   0  0
   21.6467  -21.8650    0.0000 C   0  0
   32.4356  -22.2153    0.0000 O   0  0
   31.2446  -20.1836    0.0000 O   0  0
   20.4557  -22.6356    0.0000 C   0  0  1  0  0  0
   19.1947  -21.9351    0.0000 C   0  0
   20.4557  -23.9667    0.0000 N   0  0
   18.0738  -22.7757    0.0000 O   0  0
   19.2647  -20.5339    0.0000 O   0  0
   25.2196  -18.1519    0.0000 O   0  0
   26.4106  -17.4514    0.0000 C   0  0
   27.6016  -18.1519    0.0000 C   0  0
   26.4106  -16.0502    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 22 24  2  0
M  END
> <Source_Id>
C14862

> <Synonyms>
2-S-Glutathionyl acetate
 S-(Carboxymethyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-S-Glutathionyl acetate

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10608

> <Molecular_Formula>
C12H19N3O8S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.089288

$$$$

  SciTegic01210910582D

 43 42  0  0  1  0            999 V2000
   26.9500  -23.8700    0.0000 C   0  0  1  0  0  0
   28.2100  -24.5000    0.0000 C   0  0
   25.7600  -24.5700    0.0000 N   0  0
   26.9500  -22.4700    0.0000 C   0  0
   29.4000  -23.8000    0.0000 N   0  0
   28.2800  -26.1100    0.0000 O   0  0
   24.5700  -23.9400    0.0000 C   0  0
   28.1400  -21.7700    0.0000 S   0  0
   30.5900  -24.4300    0.0000 C   0  0
   23.3800  -24.6400    0.0000 C   0  0
   24.5700  -22.5400    0.0000 O   0  0
   31.7800  -23.7300    0.0000 C   0  0
   22.1900  -24.0100    0.0000 C   0  0
   32.9700  -24.3600    0.0000 O   0  0
   31.7800  -22.3300    0.0000 O   0  0
   21.0000  -24.7800    0.0000 C   0  0  1  0  0  0
   19.7400  -24.0800    0.0000 C   0  0
   21.0000  -26.1100    0.0000 N   0  0
   18.6200  -24.9200    0.0000 O   0  0
   19.8100  -22.6800    0.0000 O   0  0
   25.7600  -20.3000    0.0000 O   0  0
   26.9500  -19.6000    0.0000 C   0  0
   28.1400  -20.3000    0.0000 C   0  0
   27.0200  -18.2000    0.0000 S   0  0
   25.7600  -16.1000    0.0000 C   0  0  1  0  0  0
   27.0200  -15.4700    0.0000 C   0  0
   24.5700  -15.4000    0.0000 N   0  0
   25.7600  -17.5000    0.0000 C   0  0
   28.2100  -16.1700    0.0000 N   0  0
   27.0900  -13.8600    0.0000 O   0  0
   23.3800  -16.0300    0.0000 C   0  0
   29.4000  -15.5400    0.0000 C   0  0
   22.1900  -15.3300    0.0000 C   0  0
   23.3800  -17.4300    0.0000 O   0  0
   30.5900  -16.2400    0.0000 C   0  0
   21.0000  -15.9600    0.0000 C   0  0
   31.7800  -15.6100    0.0000 O   0  0
   30.5900  -17.6400    0.0000 O   0  0
   19.8100  -15.1900    0.0000 C   0  0  1  0  0  0
   18.5500  -15.8900    0.0000 C   0  0
   19.8100  -13.8600    0.0000 N   0  0
   17.4300  -15.0500    0.0000 O   0  0
   18.6200  -17.2900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  2  0
 22 23  1  0
 23  8  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 26 30  2  0
 27 31  1  0
 28 24  1  0
 29 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 33 36  1  0
 35 37  1  0
 35 38  2  0
 36 39  1  0
 39 40  1  0
 39 41  1  1
 40 42  1  0
 40 43  2  0
M  END
> <Source_Id>
C14863

> <Synonyms>
2-(S-Glutathionyl)acetyl glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(S-Glutathionyl)acetyl glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10609

> <Molecular_Formula>
C22H34N6O13S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.162531

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   26.4098  -19.8765    0.0000 C   0  0  1  0  0  0
   27.6348  -20.5325    0.0000 C   0  0
   25.2314  -20.6080    0.0000 N   0  0
   26.4098  -18.4892    0.0000 C   0  0
   28.8131  -19.8011    0.0000 N   0  0
   27.6987  -22.1284    0.0000 O   0  0
   24.0067  -19.9519    0.0000 C   0  0
   27.5884  -17.7578    0.0000 S   0  0
   30.0380  -20.4570    0.0000 C   0  0
   22.8224  -20.6834    0.0000 C   0  0
   24.0066  -18.5647    0.0000 O   0  0
   31.2164  -19.7200    0.0000 C   0  0
   21.6034  -20.0275    0.0000 C   0  0
   32.4414  -20.3758    0.0000 O   0  0
   31.2222  -18.3324    0.0000 O   0  0
   20.4191  -20.7649    0.0000 C   0  0  1  0  0  0
   19.1943  -20.1088    0.0000 C   0  0
   20.4656  -22.1522    0.0000 N   0  0
   18.0506  -20.8983    0.0000 O   0  0
   19.2175  -18.7156    0.0000 O   0  0
   27.5444  -16.3805    0.0000 C   0  0
   26.2835  -15.7049    0.0000 C   0  0
   28.7090  -15.6572    0.0000 O   0  0
   25.0815  -16.4511    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
M  END
> <Source_Id>
C14864

> <Synonyms>
S-(2-Chloroacetyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2-Chloroacetyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10610

> <Molecular_Formula>
C12H18ClN3O7S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.05540071

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   26.3755  -21.6836    0.0000 C   0  0  1  0  0  0
   27.6383  -22.3150    0.0000 C   0  0
   25.1830  -22.3852    0.0000 N   0  0
   26.3755  -20.2806    0.0000 C   0  0
   28.8308  -21.6134    0.0000 N   0  0
   27.7084  -23.9284    0.0000 O   0  0
   23.9905  -21.7537    0.0000 C   0  0
   27.5681  -19.5792    0.0000 S   0  0
   30.0234  -22.2448    0.0000 C   0  0
   22.7979  -22.4553    0.0000 C   0  0
   23.9905  -20.3508    0.0000 O   0  0
   31.2159  -21.5434    0.0000 C   0  0
   21.6053  -21.8239    0.0000 C   0  0
   32.4085  -22.1747    0.0000 O   0  0
   31.2159  -20.1403    0.0000 O   0  0
   20.4128  -22.5955    0.0000 C   0  0  1  0  0  0
   19.1501  -21.8941    0.0000 C   0  0
   20.4128  -23.9284    0.0000 N   0  0
   18.0277  -22.7358    0.0000 O   0  0
   19.2202  -20.4911    0.0000 O   0  0
   25.1830  -18.1059    0.0000 Cl  0  0
   26.3755  -17.4045    0.0000 C   0  0
   27.5681  -18.1059    0.0000 C   0  0
   26.3755  -16.0014    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 22 24  2  0
M  END
> <Source_Id>
C14865

> <Synonyms>
2-(S-Glutathionyl)acetyl chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(S-Glutathionyl)acetyl chloride

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10611

> <Molecular_Formula>
C12H18ClN3O7S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.05540071

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   24.8664  -19.9742    0.0000 C   0  0
   26.2664  -19.9742    0.0000 C   0  0
   24.1664  -21.1865    0.0000 Cl  0  0
   24.1664  -18.7617    0.0000 Cl  0  0
   26.9664  -21.1865    0.0000 O   0  0
   23.4664  -19.9742    0.0000 Cl  0  0
  1  4  1  0
  2  5  2  0
  1  3  1  0
  1  2  1  0
  1  6  1  0
M  END
> <Source_Id>
C14866
C14866
DB02650

> <Synonyms>
Chloral
 Trichloroacetaldehyde
Chloral
Tri-Chloro-Acetaldehyde

> <Source>
KEGG_Compound
Edinburgh_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Chloral

> <Canonical_Smiles>
ClC(Cl)(Cl)C=O

> <MMDid>
10612

> <Molecular_Formula>
C2HCl3O

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.90929813

$$$$

  SciTegic01210910582D

  6  5  0  0  0  0            999 V2000
   24.5254  -20.0032    0.0000 C   0  0
   25.9254  -20.0032    0.0000 C   0  0
   23.8254  -18.7907    0.0000 Cl  0  0
   23.8254  -21.2155    0.0000 Cl  0  0
   26.6254  -21.2155    0.0000 Cl  0  0
   26.6254  -18.7907    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  5  1  0
  1  3  1  0
  2  6  2  0
M  END
> <Source_Id>
C14867

> <Synonyms>
Dichloroacetyl chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dichloroacetyl chloride

> <Canonical_Smiles>
ClC(Cl)C(=O)Cl

> <MMDid>
10613

> <Molecular_Formula>
C2HCl3O

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.90929813

$$$$

  SciTegic01210910582D

 24 23  0  0  1  0            999 V2000
   24.9200  -27.9300    0.0000 C   0  0  1  0  0  0
   26.1800  -28.5600    0.0000 C   0  0
   23.7300  -28.6300    0.0000 N   0  0
   24.9200  -26.5300    0.0000 C   0  0
   27.3700  -27.8600    0.0000 N   0  0
   26.2500  -30.1700    0.0000 O   0  0
   22.5400  -28.0000    0.0000 C   0  0
   26.1100  -25.8300    0.0000 S   0  0
   28.5600  -28.4900    0.0000 C   0  0
   21.3500  -28.7000    0.0000 C   0  0
   22.5400  -26.6000    0.0000 O   0  0
   29.7500  -27.7900    0.0000 C   0  0
   20.1600  -28.0700    0.0000 C   0  0
   30.9400  -28.4200    0.0000 O   0  0
   29.7500  -26.3900    0.0000 O   0  0
   18.9700  -28.8400    0.0000 C   0  0  1  0  0  0
   17.7100  -28.1400    0.0000 C   0  0
   18.9700  -30.1700    0.0000 N   0  0
   16.5900  -28.9800    0.0000 O   0  0
   17.7800  -26.7400    0.0000 O   0  0
   26.8100  -23.8700    0.0000 C   0  0
   28.2100  -23.8700    0.0000 C   0  0
   26.1100  -22.6100    0.0000 Cl  0  0
   28.9100  -25.0600    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
 21 22  2  0
 21  8  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C14868

> <Synonyms>
S-(1,2-Dichlorovinyl)glutathione
 DCVG

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(1,2-Dichlorovinyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS\C(=C/Cl)\Cl)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10614

> <Molecular_Formula>
C12H17Cl2N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.02151342

$$$$

  SciTegic01210910582D

 18 18  0  0  1  0            999 V2000
   22.8200  -15.4700    0.0000 C   0  0  2  0  0  0
   22.8200  -16.8700    0.0000 C   0  0  2  0  0  0
   21.6300  -14.7700    0.0000 O   0  0
   24.0100  -14.8400    0.0000 C   0  0
   21.6300  -17.5700    0.0000 C   0  0  1  0  0  0
   24.0100  -17.5700    0.0000 O   0  0
   20.3700  -15.4700    0.0000 C   0  0  2  0  0  0
   25.0600  -15.7500    0.0000 O   0  0
   24.0100  -13.4400    0.0000 O   0  0
   20.3700  -16.8700    0.0000 C   0  0  2  0  0  0
   21.6300  -18.9700    0.0000 O   0  0
   19.1800  -14.7700    0.0000 O   0  0
   19.1800  -17.5700    0.0000 O   0  0
   16.7300  -14.7700    0.0000 C   0  0
   17.9900  -15.4700    0.0000 C   0  0
   15.5400  -15.4700    0.0000 Cl  0  0
   16.7300  -13.3700    0.0000 Cl  0  0
   16.7300  -16.1700    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  7 12  1  6
 10 13  1  1
  7 10  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
 15 12  1  0
M  END
> <Source_Id>
C14869

> <Synonyms>
Trichloroethanol glucuronide
 Urochloralic acid
 2,2,2-trichloroethyl beta-D-Glucopyranosiduronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Trichloroethanol glucuronide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
10615

> <Molecular_Formula>
C8H11Cl3O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.95703813

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   20.2929  -15.8230    0.0000 Br  0  0
   21.5079  -16.5224    0.0000 C   0  0
   22.7160  -15.8230    0.0000 C   0  0
   23.9312  -16.5224    0.0000 O   0  0
  2  3  1  0
  1  2  1  0
  3  4  2  0
M  END
> <Source_Id>
C14870
C14870

> <Synonyms>
2-Bromoacetaldehyde
2-Bromoacetaldehyde

> <Source>
KEGG_Compound
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Bromoacetaldehyde

> <Canonical_Smiles>
BrCC=O

> <MMDid>
10616

> <Molecular_Formula>
C2H3BrO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.9367276

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   20.3198  -23.8665    0.0000 C   0  0  1  0  0  0
   21.5448  -24.5225    0.0000 C   0  0
   19.1414  -24.5980    0.0000 N   0  0
   20.3198  -22.4792    0.0000 C   0  0
   22.7231  -23.7911    0.0000 N   0  0
   21.6087  -26.1184    0.0000 O   0  0
   17.9167  -23.9419    0.0000 C   0  0
   21.4984  -21.7478    0.0000 S   0  0
   23.9480  -24.4470    0.0000 C   0  0
   16.7324  -24.6734    0.0000 C   0  0
   17.9166  -22.5547    0.0000 O   0  0
   25.1264  -23.7100    0.0000 C   0  0
   15.5134  -24.0175    0.0000 C   0  0
   26.3514  -24.3658    0.0000 O   0  0
   25.1322  -22.3224    0.0000 O   0  0
   14.3291  -24.7549    0.0000 C   0  0  1  0  0  0
   13.1043  -24.0988    0.0000 C   0  0
   14.3756  -26.1422    0.0000 N   0  0
   11.9606  -24.8883    0.0000 O   0  0
   13.1275  -22.7056    0.0000 O   0  0
   21.4544  -20.3705    0.0000 C   0  0
   20.1935  -19.6949    0.0000 C   0  0
   20.1488  -18.2700    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source_Id>
C14871

> <Synonyms>
S-(Formylmethyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(Formylmethyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10617

> <Molecular_Formula>
C12H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.094373

$$$$

  SciTegic01210910582D

  9  8  0  0  0  0            999 V2000
   10.0100  -14.0700    0.0000 O   0  0
   11.2224  -13.3700    0.0000 C   0  0
   12.4349  -14.0700    0.0000 C   0  0
   13.6473  -13.3700    0.0000 S   0  0
   14.8597  -14.0700    0.0000 C   0  0
   16.0722  -13.3700    0.0000 C   0  0
   17.2846  -14.0700    0.0000 O   0  0
   11.2224  -11.9702    0.0000 O   0  0
   16.0722  -11.9703    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  6  9  2  0
M  END
> <Source_Id>
C14872

> <Synonyms>
Thiodiacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiodiacetic acid

> <Canonical_Smiles>
OC(=O)CSCC(=O)O

> <MMDid>
10618

> <Molecular_Formula>
C4H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.998681

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   18.4805  -17.2206    0.0000 O   0  0
   19.6929  -16.5206    0.0000 C   0  0
   20.9055  -17.2206    0.0000 C   0  0
   22.1179  -16.5206    0.0000 S   0  0
   23.3304  -17.2206    0.0000 C   0  0
   24.5429  -16.5206    0.0000 C   0  0
   25.7554  -17.2206    0.0000 O   0  0
   19.6929  -15.1207    0.0000 O   0  0
   24.5429  -15.1208    0.0000 O   0  0
   22.1179  -15.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  6  9  2  0
  4 10  2  0
M  END
> <Source_Id>
C14873

> <Synonyms>
Thiodiacetic acid sulfoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiodiacetic acid sulfoxide

> <Canonical_Smiles>
OC(=O)CS(=O)CC(=O)O

> <MMDid>
10619

> <Molecular_Formula>
C4H6O5S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.993596

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   23.3298  -16.0965    0.0000 C   0  0  1  0  0  0
   24.5548  -16.7525    0.0000 C   0  0
   22.1514  -16.8280    0.0000 N   0  0
   23.3298  -14.7092    0.0000 C   0  0
   25.7331  -16.0211    0.0000 N   0  0
   24.6187  -18.3484    0.0000 O   0  0
   20.9267  -16.1719    0.0000 C   0  0
   24.5084  -13.9778    0.0000 S   0  3
   26.9580  -16.6770    0.0000 C   0  0
   19.7424  -16.9034    0.0000 C   0  0
   20.9266  -14.7847    0.0000 O   0  0
   28.1364  -15.9400    0.0000 C   0  0
   18.5234  -16.2475    0.0000 C   0  0
   29.3614  -16.5958    0.0000 O   0  0
   28.1422  -14.5524    0.0000 O   0  0
   17.3391  -16.9849    0.0000 C   0  0  1  0  0  0
   16.1143  -16.3288    0.0000 C   0  0
   17.3856  -18.3722    0.0000 N   0  0
   14.9706  -17.1183    0.0000 O   0  0
   16.1375  -14.9356    0.0000 O   0  0
   25.2883  -12.2879    0.0000 C   0  0
   23.7985  -12.2879    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
  8 21  1  0
  8 22  1  0
 22 21  1  0
M  CHG  1   8   1
M  END
> <Source_Id>
C14874

> <Synonyms>
Glutathione episulfonium ion

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glutathione episulfonium ion

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10620

> <Molecular_Formula>
C12H20N3O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
334.107832

$$$$

  SciTegic01210910582D

 23 22  0  0  1  0            999 V2000
   23.3073  -17.8201    0.0000 C   0  0  1  0  0  0
   24.5309  -18.4753    0.0000 C   0  0
   22.1302  -18.5508    0.0000 N   0  0
   23.3073  -16.4343    0.0000 C   0  0
   25.7079  -17.7448    0.0000 N   0  0
   24.5948  -20.0695    0.0000 O   0  0
   20.9069  -17.8954    0.0000 C   0  0
   24.4846  -15.7037    0.0000 S   0  0
   26.9315  -18.3999    0.0000 C   0  0
   19.7239  -18.6261    0.0000 C   0  0
   20.9068  -16.5097    0.0000 O   0  0
   28.1086  -17.6637    0.0000 C   0  0
   18.5062  -17.9709    0.0000 C   0  0
   29.3322  -18.3188    0.0000 O   0  0
   28.1144  -16.2777    0.0000 O   0  0
   17.3232  -18.7075    0.0000 C   0  0  1  0  0  0
   16.0998  -18.0521    0.0000 C   0  0
   17.3697  -20.0933    0.0000 N   0  0
   14.9574  -18.8407    0.0000 O   0  0
   16.1230  -16.6605    0.0000 O   0  0
   24.4406  -14.3279    0.0000 C   0  0
   23.1811  -13.6531    0.0000 C   0  0
   23.1365  -12.2298    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14875

> <Synonyms>
S-(2-Hydroxyethyl)glutathione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2-Hydroxyethyl)glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
10621

> <Molecular_Formula>
C12H21N3O7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.110023

$$$$

  SciTegic01210910582D

 13 12  0  0  1  0            999 V2000
    9.5900  -14.0000    0.0000 O   0  0
   10.8024  -13.3000    0.0000 C   0  0
   12.0149  -14.0000    0.0000 C   0  0
   13.2273  -13.3000    0.0000 S   0  0
   14.4397  -14.0000    0.0000 C   0  0
   15.6522  -13.3000    0.0000 C   0  0  1  0  0  0
   16.8646  -14.0000    0.0000 C   0  0
   18.0770  -13.3000    0.0000 O   0  0
   15.6522  -11.9003    0.0000 N   0  0
   16.8854  -11.1880    0.0000 C   0  0
   18.0915  -11.8841    0.0000 C   0  0
   16.8851   -9.8001    0.0000 O   0  0
   16.8646  -15.4000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  2  0
M  END
> <Source_Id>
C14876

> <Synonyms>
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine

> <Canonical_Smiles>
CC(=O)N[C@@H](CSCCO)C(=O)O

> <MMDid>
10622

> <Molecular_Formula>
C7H13NO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.05653

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   14.7700  -16.7300    0.0000 N   0  0
   15.9600  -16.0300    0.0000 C   0  0
   17.2200  -16.7300    0.0000 C   0  0
   18.4100  -16.0300    0.0000 S   0  0
   19.6000  -16.7300    0.0000 C   0  0
   20.8600  -16.0300    0.0000 C   0  0  1  0  0  0
   22.0500  -16.7300    0.0000 C   0  0
   23.2400  -16.0300    0.0000 O   0  0
   20.8600  -14.6300    0.0000 N   0  0
   22.0500  -13.9300    0.0000 C   0  0
   23.2400  -14.6300    0.0000 C   0  0
   22.0500  -12.5300    0.0000 O   0  0
   22.0500  -18.1300    0.0000 O   0  0
   10.9900  -17.1500    0.0000 N   0  0
   10.9900  -18.5500    0.0000 C   0  0
   12.1800  -19.2500    0.0000 N   0  0
   13.4400  -18.5500    0.0000 C   0  0
   13.4400  -17.1500    0.0000 C   0  0
   12.1800  -16.4500    0.0000 C   0  0
   14.7700  -18.9700    0.0000 N   0  0
   15.5400  -17.8500    0.0000 C   0  0
   12.1800  -15.0500    0.0000 O   0  0
    9.8000  -19.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  1  0
 17 20  1  0
 20 21  2  0
 21  1  1  0
 18  1  1  0
 19 22  2  0
 15 23  1  0
M  END
> <Source_Id>
C14877

> <Synonyms>
S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine

> <Canonical_Smiles>
CC(=O)N[C@@H](CSCCn1cnc2N=C(N)NC(=O)c12)C(=O)O

> <MMDid>
10623

> <Molecular_Formula>
C12H16N6O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.095375

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   18.5070  -17.2185    0.0000 C   0  0
   18.5070  -18.5787    0.0000 C   0  0  1  0  0  0
   19.6849  -19.2587    0.0000 C   0  0
   20.8627  -18.5787    0.0000 C   0  0  1  0  0  0
   20.8627  -17.2185    0.0000 C   0  0  2  0  0  0
   19.6849  -16.5385    0.0000 C   0  0
   22.0407  -19.2587    0.0000 C   0  0  2  0  0  0
   23.2185  -18.5787    0.0000 C   0  0
   23.2185  -17.2185    0.0000 C   0  0  2  0  0  0
   22.0407  -16.5385    0.0000 C   0  0  2  0  0  0
   24.3965  -16.5385    0.0000 C   0  0  1  0  0  0
   24.3965  -15.1785    0.0000 C   0  0  2  0  0  0
   23.2185  -14.4985    0.0000 C   0  0
   22.0407  -15.1785    0.0000 C   0  0
   26.7520  -16.5385    0.0000 C   0  0
   26.7520  -15.1785    0.0000 C   0  0
   25.5741  -14.4985    0.0000 C   0  0  2  0  0  0
   24.4234  -13.8185    0.0000 C   0  0
   25.5793  -13.1384    0.0000 O   0  0
   20.8597  -15.8193    0.0000 C   0  0
   26.9197  -14.1212    0.0000 C   0  0
   17.3044  -19.2733    0.0000 O   0  0
   22.0407  -20.6587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 17 21  1  6
  2 22  1  1
  7 23  1  6
M  END
> <Source_Id>
C14878

> <Synonyms>
6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]4(C)CC[C@H](O)C[C@H]14

> <MMDid>
10624

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   11.0243  -13.0253    0.0000 C   0  0
   11.0243  -14.3860    0.0000 C   0  0
   12.2026  -15.0663    0.0000 C   0  0
   13.3809  -14.3860    0.0000 C   0  0  1  0  0  0
   13.3809  -13.0253    0.0000 C   0  0  2  0  0  0
   12.2026  -12.3450    0.0000 C   0  0
   14.5594  -15.0663    0.0000 C   0  0
   15.7376  -14.3860    0.0000 C   0  0
   15.7376  -13.0253    0.0000 C   0  0  2  0  0  0
   14.5594  -12.3450    0.0000 C   0  0  2  0  0  0
   16.9161  -12.3450    0.0000 C   0  0  1  0  0  0
   16.9161  -10.9845    0.0000 C   0  0  2  0  0  0
   15.7376  -10.3042    0.0000 C   0  0
   14.5594  -10.9845    0.0000 C   0  0
   19.2725  -12.3450    0.0000 C   0  0
   19.2725  -10.9845    0.0000 C   0  0
   18.0942  -10.3042    0.0000 C   0  0  2  0  0  0
   16.9430   -9.6239    0.0000 C   0  0
   18.0994   -8.9436    0.0000 O   0  0
   13.3779  -11.6255    0.0000 C   0  0
   19.4403   -9.9268    0.0000 C   0  0
    9.8212  -15.0809    0.0000 C   0  0
    8.5129  -14.4992    0.0000 C   0  0
    7.5554  -15.5637    0.0000 C   0  0
    8.2719  -16.8033    0.0000 C   0  0
    9.6722  -16.5049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
 17 19  1  1
  5 20  1  1
 17 21  1  6
  2 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
M  END
> <Source_Id>
C14879

> <Synonyms>
17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta- ol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=C5C=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10625

> <Molecular_Formula>
C25H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.276615

$$$$

  SciTegic01210910582D

 32 37  0  0  1  0            999 V2000
   16.2181  -18.4984    0.0000 C   0  0
   16.2181  -19.8555    0.0000 C   0  0
   17.3933  -20.5338    0.0000 C   0  0
   18.5683  -19.8555    0.0000 C   0  0
   18.5683  -18.4984    0.0000 C   0  0  2  0  0  0
   17.3933  -17.8199    0.0000 C   0  0
   19.7436  -20.5338    0.0000 C   0  0
   20.9186  -19.8555    0.0000 C   0  0
   20.9186  -18.4984    0.0000 C   0  0  2  0  0  0
   19.7436  -17.8199    0.0000 C   0  0  2  0  0  0
   22.0938  -17.8199    0.0000 C   0  0  1  0  0  0
   22.0938  -16.4632    0.0000 C   0  0  2  0  0  0
   20.9186  -15.7848    0.0000 C   0  0
   19.7436  -16.4632    0.0000 C   0  0
   24.4440  -17.8199    0.0000 C   0  0
   24.4440  -16.4632    0.0000 C   0  0  2  0  0  0
   23.2689  -15.7848    0.0000 C   0  0  2  0  0  0
   22.1208  -15.1063    0.0000 C   0  0
   18.5653  -17.1025    0.0000 C   0  0
   15.0183  -20.5484    0.0000 O   0  0
   23.2685  -14.3619    0.0000 C   0  0
   22.0728  -13.6720    0.0000 O   0  0
   24.4896  -13.6565    0.0000 C   0  0
   24.4717  -15.0595    0.0000 O   0  0
   25.8669  -16.4548    0.0000 O   0  0
   25.8669  -15.0595    0.0000 C   0  0
   26.8535  -14.0730    0.0000 C   0  0
   27.1560  -15.5934    0.0000 C   0  0
   28.2616  -14.2962    0.0000 O   0  0
   28.9090  -13.0260    0.0000 C   0  0
   27.9011  -12.0178    0.0000 C   0  0
   26.6307  -12.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  5 19  1  1
  2 20  2  0
 17 21  1  1
 21 22  2  0
 21 23  1  0
 17 24  1  6
 16 25  1  6
 24 26  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
M  END
> <Source_Id>
C14880

> <Synonyms>
16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone

> <Canonical_Smiles>
CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c6occc6

> <MMDid>
10626

> <Molecular_Formula>
C27H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.240625

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   18.4748  -17.7902    0.0000 C   0  0
   18.4748  -19.1792    0.0000 C   0  0
   19.6554  -19.8042    0.0000 C   0  0
   20.8361  -19.1792    0.0000 C   0  0  1  0  0  0
   20.8361  -17.7902    0.0000 C   0  0  2  0  0  0
   19.6554  -17.0957    0.0000 C   0  0
   22.0167  -19.8042    0.0000 C   0  0
   23.1975  -19.1792    0.0000 C   0  0
   23.1975  -17.7902    0.0000 C   0  0  2  0  0  0
   22.0167  -17.0957    0.0000 C   0  0  2  0  0  0
   24.3781  -17.0957    0.0000 C   0  0  1  0  0  0
   24.3781  -15.7761    0.0000 C   0  0  2  0  0  0
   23.1975  -15.0816    0.0000 C   0  0
   22.0167  -15.7761    0.0000 C   0  0
   26.6699  -17.0957    0.0000 C   0  0
   26.6699  -15.7761    0.0000 C   0  0
   25.4893  -15.0816    0.0000 C   0  0  1  0  0  0
   17.2941  -19.8042    0.0000 O   0  0
   24.7948  -12.9287    0.0000 C   0  0
   24.3781  -14.2482    0.0000 C   0  0
   26.6005  -14.2482    0.0000 O   0  0
   26.1838  -12.9287    0.0000 C   0  0
   27.0049  -11.8084    0.0000 O   0  0
   23.6836  -14.2955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
 19 20  1  0
 17 20  1  6
 17 21  1  1
 21 22  1  0
 19 22  1  0
 22 23  2  0
 12 24  1  1
M  END
> <Source_Id>
C14881

> <Synonyms>
17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@]25CCC(=O)O5

> <MMDid>
10627

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   23.4627  -17.4620    0.0000 C   0  0  2  0  0  0
   22.2977  -16.7944    0.0000 C   0  0  1  0  0  0
   24.6342  -16.7822    0.0000 C   0  0  1  0  0  0
   23.4443  -18.8578    0.0000 C   0  0
   21.1385  -17.4742    0.0000 C   0  0  2  0  0  0
   22.2855  -15.4410    0.0000 C   0  0
   24.6401  -15.4289    0.0000 C   0  0  2  0  0  0
   26.9766  -16.7882    0.0000 C   0  0
   22.3037  -19.4768    0.0000 C   0  0
   21.1385  -18.8092    0.0000 C   0  0  1  0  0  0
   19.9976  -16.8187    0.0000 C   0  0
   21.1203  -15.8475    0.0000 C   0  0
   23.4567  -14.7613    0.0000 C   0  0
   25.8114  -14.7553    0.0000 C   0  0  2  0  0  0
   24.6400  -13.8178    0.0000 C   0  0
   26.9766  -15.4410    0.0000 C   0  0
   19.9793  -19.4829    0.0000 C   0  0
   18.8385  -17.4742    0.0000 C   0  0  2  0  0  0
   18.8385  -18.8092    0.0000 C   0  0  1  0  0  0
   17.6042  -19.5137    0.0000 O   0  0
   25.8184  -13.3618    0.0000 O   0  0
   17.6216  -16.7641    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  6
 14 21  1  1
 18 22  1  6
M  END
> <Source_Id>
C14882

> <Synonyms>
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@@H]1O

> <MMDid>
10628

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0  2  0  0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   21.5355  -17.2824    0.0000 F   0  0
   16.8452  -18.6859    0.0000 O   0  0
   20.3446  -13.9352    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  1  1
  6 22  1  1
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C14883

> <Synonyms>
(3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol
 9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17- triol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
10629

> <Molecular_Formula>
C20H33FO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.2413732

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   19.2500  -19.1800    0.0000 C   0  0
   19.2500  -20.5800    0.0000 C   0  0
   20.4624  -21.2800    0.0000 C   0  0
   21.6749  -20.5800    0.0000 C   0  0
   21.6749  -19.1800    0.0000 C   0  0
   20.4624  -18.4800    0.0000 C   0  0
   22.8873  -21.2800    0.0000 C   0  0
   24.0997  -20.5800    0.0000 C   0  0
   24.0997  -19.1800    0.0000 N   0  0
   22.8873  -18.4800    0.0000 C   0  0  1  0  0  0
   25.3122  -18.4800    0.0000 C   0  0
   25.3122  -17.0800    0.0000 C   0  0  1  0  0  0
   24.0997  -16.3800    0.0000 C   0  0
   22.8873  -17.0800    0.0000 C   0  0
   26.5453  -16.3678    0.0000 C   0  0
   27.7515  -17.0640    0.0000 O   0  0
   26.5450  -14.9801    0.0000 O   0  0
   28.9333  -16.3815    0.0000 C   0  0
   30.1276  -17.0710    0.0000 C   0  0
   18.0376  -21.2800    0.0000 O   0  0
   16.8421  -20.5896    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  6
 12 15  1  1
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14884

> <Synonyms>
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester

> <Canonical_Smiles>
CCOC(=O)[C@@H]1CC[C@@H]2N(CCc3cc(OC)ccc23)C1

> <MMDid>
10630

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0753  -20.3819    0.0000 C   0  0  2  0  0  0
   25.9117  -19.7152    0.0000 C   0  0  1  0  0  0
   28.2454  -19.7030    0.0000 C   0  0  1  0  0  0
   27.0568  -21.7760    0.0000 C   0  0
   24.7540  -20.3941    0.0000 C   0  0  2  0  0  0
   25.8995  -18.3634    0.0000 C   0  0  2  0  0  0
   28.2512  -18.3513    0.0000 C   0  0  2  0  0  0
   30.5850  -19.7090    0.0000 C   0  0
   25.9177  -22.3943    0.0000 C   0  0
   24.7540  -21.7275    0.0000 C   0  0
   23.6144  -19.7394    0.0000 C   0  0
   24.7358  -18.7694    0.0000 C   0  0
   27.0693  -17.6845    0.0000 C   0  0
   29.4212  -17.6785    0.0000 C   0  0
   28.2511  -16.7422    0.0000 C   0  0
   30.5850  -18.3634    0.0000 C   0  0  1  0  0  0
   23.5961  -22.4004    0.0000 C   0  0
   22.4567  -20.3941    0.0000 C   0  0
   22.4567  -21.7275    0.0000 C   0  0
   25.9055  -21.0303    0.0000 F   0  0
   21.2239  -22.4312    0.0000 O   0  0
   29.4282  -16.2867    0.0000 O   0  0
   24.7167  -17.6893    0.0000 O   0  0
   31.8090  -17.6631    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
 14 22  2  0
  6 23  1  1
 16 24  1  1
M  END
> <Source_Id>
C14885

> <Synonyms>
9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O

> <MMDid>
10631

> <Molecular_Formula>
C20H25FO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.1787732

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0531  -20.3656    0.0000 C   0  0  2  0  0  0
   25.8906  -19.6995    0.0000 C   0  0  1  0  0  0
   28.2219  -19.6873    0.0000 C   0  0  1  0  0  0
   27.0345  -21.7583    0.0000 C   0  0
   24.7340  -20.3778    0.0000 C   0  0  2  0  0  0
   25.8784  -18.3490    0.0000 C   0  0
   28.2278  -18.3370    0.0000 C   0  0  2  0  0  0
   30.5593  -19.6933    0.0000 C   0  0
   25.8965  -22.3760    0.0000 C   0  0
   24.7340  -21.7099    0.0000 C   0  0
   23.5955  -19.7237    0.0000 C   0  0
   24.7158  -18.7547    0.0000 C   0  0
   27.0471  -17.6709    0.0000 C   0  0
   29.3966  -17.6649    0.0000 C   0  0
   28.2277  -16.7294    0.0000 C   0  0
   30.5593  -18.3490    0.0000 C   0  0  1  0  0  0
   23.5772  -22.3821    0.0000 C   0  0
   22.4390  -20.3778    0.0000 C   0  0
   22.4390  -21.7099    0.0000 C   0  0
   21.2074  -22.4129    0.0000 O   0  0
   29.4036  -16.2744    0.0000 O   0  0
   31.7821  -17.6495    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 16 22  1  1
M  END
> <Source_Id>
C14886

> <Synonyms>
16beta-Fluoroandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Fluoroandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@H](F)C4=O

> <MMDid>
10632

> <Molecular_Formula>
C19H25FO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.1838582

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0  1  0  0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   20.3446  -13.9352    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  6
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C14887

> <Synonyms>
11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
10633

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   24.6471  -21.1461    0.0000 C   0  0
   24.6471  -19.7457    0.0000 C   0  0
   23.4567  -21.8463    0.0000 C   0  0
   25.9074  -21.8463    0.0000 C   0  0
   23.4567  -18.9754    0.0000 C   0  0
   25.9074  -18.9754    0.0000 C   0  0
   22.2664  -21.1461    0.0000 C   0  0
   27.1678  -21.1461    0.0000 C   0  0
   22.2664  -19.7457    0.0000 C   0  0
   27.1678  -19.7457    0.0000 C   0  0
   28.3581  -18.9754    0.0000 C   0  0  2  0  0  0
   21.0060  -21.8463    0.0000 O   0  0
   29.6185  -19.7457    0.0000 C   0  0
   28.3581  -17.5750    0.0000 C   0  0
   27.1678  -16.8748    0.0000 C   0  0
   30.8088  -18.9754    0.0000 C   0  0
   31.9992  -19.7457    0.0000 O   0  0
   30.8088  -17.5750    0.0000 O   0  0
   28.9183  -20.7259    0.0000 C   0  0
   30.3187  -20.7259    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 13 20  1  0
M  END
> <Source_Id>
C14888

> <Synonyms>
(+)-Methallenestrilphenol
 (+)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
 (+)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Methallenestrilphenol

> <Canonical_Smiles>
CC[C@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O

> <MMDid>
10634

> <Molecular_Formula>
C17H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.141245

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   27.0462  -21.1118    0.0000 C   0  0  2  0  0  0
   25.8805  -20.4439    0.0000 C   0  0  1  0  0  0
   28.2183  -20.4317    0.0000 C   0  0  1  0  0  0
   27.0278  -22.5085    0.0000 C   0  0
   24.7206  -21.1240    0.0000 C   0  0  2  0  0  0
   25.8683  -19.0897    0.0000 C   0  0
   28.2242  -19.0776    0.0000 C   0  0  2  0  0  0
   30.5622  -20.4377    0.0000 C   0  0
   25.8865  -23.1278    0.0000 C   0  0
   24.7206  -22.4599    0.0000 C   0  0  1  0  0  0
   23.5790  -20.4682    0.0000 C   0  0
   24.7024  -19.4964    0.0000 C   0  0
   27.0402  -18.4096    0.0000 C   0  0
   29.3962  -18.4036    0.0000 C   0  0  2  0  0  0
   28.2241  -17.4655    0.0000 C   0  0
   30.5622  -19.0897    0.0000 C   0  0
   23.5607  -23.1339    0.0000 C   0  0
   22.4193  -21.1240    0.0000 C   0  0  1  0  0  0
   22.4193  -22.4599    0.0000 C   0  0
   21.1842  -23.1648    0.0000 O   0  0
   21.2016  -20.4136    0.0000 F   0  0
   29.4032  -17.0093    0.0000 O   0  0
   30.6156  -16.3174    0.0000 C   0  0
   31.8006  -17.0097    0.0000 C   0  0
   30.6229  -14.9098    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  1
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C14889

> <Synonyms>
5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate
 (2beta,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10635

> <Molecular_Formula>
C21H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.2257232

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0  2  0  0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   21.5853  -20.0193    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  9 22  1  1
M  END
> <Source_Id>
C14890

> <Synonyms>
17beta-Hydroxy-6beta-methylandrost-4-en-3-one
 6beta-Methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-6beta-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10636

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0  1  0  0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   23.8941  -18.7571    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  4 21  1  6
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C14891

> <Synonyms>
7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one
 7alpha-Hydroxy-17alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10637

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.8321  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0  2  0  0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.8498  -15.2331    0.0000 C   0  0
   20.9436  -17.2273    0.0000 C   0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0
   25.6044  -13.1690    0.0000 O   0  0
   20.9378  -18.5897    0.0000 C   0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5870  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0
   17.3940  -19.2680    0.0000 O   0  0
   26.9024  -13.8600    0.0000 C   0  0
   28.1149  -14.5600    0.0000 C   0  0
   29.3273  -13.8600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
  8 21  1  6
 21 22  1  0
 22 23  2  0
M  END
> <Source_Id>
C14892

> <Synonyms>
17-Allylestra-1,3,5(10)-triene-3,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Allylestra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)CC=C

> <MMDid>
10638

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   20.5800  -11.6200    0.0000 C   0  0
   20.5800  -13.0200    0.0000 C   0  0
   21.7924  -13.7200    0.0000 C   0  0
   23.0049  -13.0200    0.0000 C   0  0
   23.0049  -11.6200    0.0000 N   0  0
   21.7924  -10.9200    0.0000 C   0  0
   24.2360  -13.7310    0.0000 C   0  0
   25.4412  -13.0353    0.0000 C   0  0
   26.6235  -13.7181    0.0000 C   0  0
   27.8360  -13.0183    0.0000 C   0  0
   27.8362  -11.6183    0.0000 C   0  0
   26.6538  -10.9355    0.0000 C   0  0
   25.4413  -11.6353    0.0000 C   0  0
   24.2357  -15.1199    0.0000 C   0  0
   23.0114  -15.8266    0.0000 C   0  0
   25.4362  -15.8134    0.0000 C   0  0
   21.8103  -15.1327    0.0000 C   0  0
   20.5977  -15.8324    0.0000 C   0  0
   20.5974  -17.2324    0.0000 C   0  0
   21.7984  -17.9263    0.0000 C   0  0
   23.0110  -17.2266    0.0000 C   0  0
   26.6487  -16.5134    0.0000 N   0  0
   19.3773  -17.9366    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  2  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 21  1  0
 16 22  3  0
 19 23  1  0
M  END
> <Source_Id>
C14893

> <Synonyms>
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile

> <Canonical_Smiles>
Clc1ccc(cc1)\C(=C(\c2ccccc2)/c3ccccn3)\C#N

> <MMDid>
10639

> <Molecular_Formula>
C20H13ClN2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.07672571

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   24.5496  -16.2286    0.0000 C   0  0
   23.3289  -16.9355    0.0000 C   0  0
   25.7703  -16.8945    0.0000 C   0  0
   24.5263  -14.8269    0.0000 C   0  0
   22.1082  -16.2696    0.0000 C   0  0
   23.3640  -18.3371    0.0000 O   0  0
   26.9851  -16.1878    0.0000 C   0  0
   25.7178  -14.0968    0.0000 C   0  0
   20.9285  -16.9763    0.0000 C   0  0
   26.9501  -14.7801    0.0000 C   0  0
   19.6961  -16.3162    0.0000 C   0  0
   19.6727  -14.9146    0.0000 C   0  0
   18.5045  -17.0288    0.0000 C   0  0
   18.4462  -14.2428    0.0000 C   0  0
   17.2663  -16.3689    0.0000 C   0  0
   17.2312  -14.9612    0.0000 C   0  0
   16.0062  -14.2824    0.0000 O   0  0
   14.8249  -14.9926    0.0000 C   0  0
   25.7891  -18.2697    0.0000 O   0  0
   23.2848  -14.1447    0.0000 O   0  0
   28.2257  -16.8815    0.0000 O   0  0
   28.1519  -14.0520    0.0000 O   0  0
   26.9888  -18.9409    0.0000 C   0  0
   28.1519  -12.6520    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
 10 22  1  0
 19 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C14894

> <Synonyms>
3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone
 1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen- 1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',6'-Dihydroxy-2',4,4'-trimethoxy-chalcone

> <Canonical_Smiles>
COc1ccc(\C=C\C(=O)c2c(O)cc(OC)c(O)c2OC)cc1

> <MMDid>
10640

> <Molecular_Formula>
C18H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.11034

$$$$

  SciTegic01210910582D

 33 34  0  0  0  0            999 V2000
   25.1292  -16.5915    0.0000 C   0  0
   23.9075  -17.2990    0.0000 C   0  0
   26.3508  -17.2580    0.0000 C   0  0
   25.1058  -15.1887    0.0000 C   0  0
   22.6858  -16.6326    0.0000 C   0  0
   23.9426  -18.7017    0.0000 O   0  0
   27.5666  -16.5507    0.0000 C   0  0
   26.2983  -14.4580    0.0000 C   0  0
   21.5052  -17.3398    0.0000 C   0  0
   27.5316  -15.1419    0.0000 C   0  0
   20.2718  -16.6792    0.0000 C   0  0
   20.2484  -15.2765    0.0000 C   0  0
   19.0792  -17.3924    0.0000 C   0  0
   19.0209  -14.6041    0.0000 C   0  0
   17.8401  -16.7319    0.0000 C   0  0
   17.8049  -15.3231    0.0000 C   0  0
   16.5789  -14.6438    0.0000 O   0  0
   15.3967  -15.3545    0.0000 C   0  0
   26.3696  -18.6343    0.0000 O   0  0
   23.8633  -14.5060    0.0000 O   0  0
   28.8082  -17.2449    0.0000 O   0  0
   28.7343  -14.4132    0.0000 O   0  0
   27.5703  -19.3060    0.0000 C   0  0
   28.7343  -13.0121    0.0000 C   0  0
   26.2690  -13.0909    0.0000 O   0  0
   25.0269  -12.4087    0.0000 C   0  0
   21.4405  -14.5566    0.0000 O   0  0
   19.1136  -18.7600    0.0000 O   0  0
   16.6568  -17.4623    0.0000 O   0  0
   21.4131  -13.1600    0.0000 C   0  0
   16.6973  -18.8295    0.0000 C   0  0
   20.3405  -19.4278    0.0000 C   0  0
   30.0454  -16.5079    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
  8 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
 10 22  1  0
 19 23  1  0
 22 24  1  0
  8 25  1  0
 25 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 27 30  1  0
 29 31  1  0
 28 32  1  0
 21 33  1  0
M  END
> <Source_Id>
C14895

> <Synonyms>
1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6- tetramethoxyphenyl)-2-propen-1-one

> <Canonical_Smiles>
COc1cc(OC)c(\C=C\C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)c(OC)c1OC

> <MMDid>
10641

> <Molecular_Formula>
C23H28O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.16825

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   19.0400  -17.3600    0.0000 C   0  0
   19.0400  -18.7600    0.0000 C   0  0
   20.2524  -19.4600    0.0000 C   0  0
   21.4649  -18.7600    0.0000 C   0  0
   21.4649  -17.3600    0.0000 C   0  0
   20.2524  -16.6600    0.0000 C   0  0
   22.6773  -19.4600    0.0000 C   0  0
   23.8897  -18.7600    0.0000 C   0  0
   23.8897  -17.3600    0.0000 C   0  0
   22.6773  -16.6600    0.0000 C   0  0
   25.0873  -16.6685    0.0000 C   0  0
   26.2756  -17.3545    0.0000 C   0  0
   27.4880  -16.6545    0.0000 C   0  0
   27.4880  -15.2545    0.0000 C   0  0
   26.2997  -14.5685    0.0000 C   0  0
   25.0873  -15.2685    0.0000 N   0  0
   26.2996  -13.1601    0.0000 O   0  0
   23.8508  -14.5544    0.0000 C   0  0
   17.8276  -19.4600    0.0000 O   0  0
   16.6321  -18.7696    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 15 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C14896

> <Synonyms>
1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone

> <Canonical_Smiles>
COc1ccc2CC(CCc2c1)C3=CC=CC(=O)N3C

> <MMDid>
10642

> <Molecular_Formula>
C17H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.141579

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   19.1448  -17.2518    0.0000 C   0  0
   19.1448  -18.6543    0.0000 C   0  0
   20.3595  -19.3556    0.0000 C   0  0
   21.5742  -18.6543    0.0000 C   0  0
   21.5742  -17.2518    0.0000 C   0  0
   20.3595  -16.5505    0.0000 C   0  0
   22.7888  -19.3556    0.0000 C   0  0
   24.0034  -18.6543    0.0000 C   0  0
   24.0034  -17.2518    0.0000 C   0  0
   22.7888  -16.5505    0.0000 C   0  0
   25.2032  -16.5590    0.0000 C   0  0
   26.3937  -17.2462    0.0000 C   0  0
   27.6083  -16.5450    0.0000 C   0  0
   27.6083  -15.1424    0.0000 C   0  0
   26.4178  -14.4552    0.0000 C   0  0
   25.2032  -15.1564    0.0000 C   0  0
   17.9302  -19.3556    0.0000 O   0  0
   16.7325  -18.6639    0.0000 C   0  0
   28.8087  -14.4489    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  2 17  1  0
 17 18  1  0
 14 19  1  0
M  END
> <Source_Id>
C14897

> <Synonyms>
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol

> <Canonical_Smiles>
COc1ccc2C=C(CCc2c1)c3ccc(O)cc3

> <MMDid>
10643

> <Molecular_Formula>
C17H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.11503

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   18.5508  -16.5143    0.0000 C   0  0
   18.5508  -17.9194    0.0000 C   0  0
   19.7678  -18.6220    0.0000 C   0  0
   20.9848  -17.9194    0.0000 C   0  0
   20.9848  -16.5143    0.0000 C   0  0
   19.7678  -15.8116    0.0000 C   0  0
   22.2017  -18.6220    0.0000 C   0  0
   23.4186  -17.9194    0.0000 C   0  0
   23.4186  -16.5143    0.0000 C   0  0
   22.2017  -15.8116    0.0000 C   0  0
   24.6206  -15.8202    0.0000 C   0  0
   25.8134  -16.5086    0.0000 C   0  0
   27.0302  -15.8061    0.0000 C   0  0
   27.0302  -14.4009    0.0000 C   0  0
   25.8375  -13.7124    0.0000 C   0  0
   24.6206  -14.4149    0.0000 C   0  0
   17.3339  -18.6220    0.0000 O   0  0
   28.2329  -13.7061    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  2 17  2  0
 14 18  1  0
M  END
> <Source_Id>
C14898

> <Synonyms>
4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone

> <Canonical_Smiles>
Oc1ccc(cc1)C2CCC3=CC(=O)CCC3C2

> <MMDid>
10644

> <Molecular_Formula>
C16H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.13068

$$$$

  SciTegic01210910582D

 17 16  0  0  1  0            999 V2000
   33.2491  -23.8460    0.0000 C   0  0  2  0  0  0
   34.4552  -24.5455    0.0000 C   0  0  2  0  0  0
   32.0428  -24.5455    0.0000 C   0  0
   33.2491  -22.4536    0.0000 O   0  0
   35.6681  -23.8460    0.0000 C   0  0
   34.4552  -25.9378    0.0000 O   0  0
   30.8301  -23.8460    0.0000 C   0  0  1  0  0  0
   32.0428  -25.9378    0.0000 O   0  0
   36.8743  -24.5455    0.0000 O   0  0
   29.6238  -24.5455    0.0000 C   0  0
   38.2666  -24.5390    0.0000 P   0  0
   39.6654  -24.5390    0.0000 O   0  0
   38.2666  -23.0705    0.0000 O   0  0
   38.2666  -25.9314    0.0000 O   0  0
   30.8280  -22.4753    0.0000 O   0  0
   28.4171  -23.8520    0.0000 O   0  0
   29.6267  -25.9764    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  7 15  1  1
 10 16  1  0
 10 17  2  0
M  END
> <Source_Id>
C14899

> <Synonyms>
3-Dehydro-L-gulonate 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydro-L-gulonate 6-phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@@H](O)C(=O)[C@H](O)C(=O)O

> <MMDid>
10645

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   19.1448  -17.2518    0.0000 C   0  0
   19.1448  -18.6543    0.0000 C   0  0
   20.3595  -19.3556    0.0000 C   0  0
   21.5742  -18.6543    0.0000 C   0  0
   21.5742  -17.2518    0.0000 C   0  0
   20.3595  -16.5505    0.0000 C   0  0
   22.7888  -19.3556    0.0000 C   0  0
   24.0034  -18.6543    0.0000 C   0  0
   24.0034  -17.2518    0.0000 C   0  0
   22.7888  -16.5505    0.0000 C   0  0
   25.2032  -16.5590    0.0000 C   0  0
   26.3937  -17.2462    0.0000 C   0  0
   27.6083  -16.5450    0.0000 C   0  0
   27.6083  -15.1424    0.0000 C   0  0
   26.4178  -14.4552    0.0000 C   0  0
   25.2032  -15.1564    0.0000 N   0  0
   26.4177  -13.0442    0.0000 O   0  0
   17.9302  -19.3556    0.0000 O   0  0
   16.7325  -18.6639    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 15 17  2  0
  2 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C14900

> <Synonyms>
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone

> <Canonical_Smiles>
COc1ccc2CC(CCc2c1)C3=CC=CC(=O)N3

> <MMDid>
10646

> <Molecular_Formula>
C16H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.125929

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   19.0947  -17.1997    0.0000 C   0  0
   19.0947  -18.6037    0.0000 C   0  0
   20.3107  -19.3057    0.0000 C   0  0
   21.5266  -18.6037    0.0000 C   0  0
   21.5266  -17.1997    0.0000 C   0  0
   20.3107  -16.4977    0.0000 C   0  0
   22.7425  -19.3057    0.0000 C   0  0
   23.9584  -18.6037    0.0000 C   0  0
   23.9584  -17.1997    0.0000 C   0  0
   22.7425  -16.4977    0.0000 C   0  0
   25.1594  -16.5062    0.0000 C   0  0
   26.3511  -17.1941    0.0000 C   0  0
   27.5670  -16.4922    0.0000 C   0  0
   27.5670  -15.0881    0.0000 C   0  0
   26.3753  -14.4002    0.0000 C   0  0
   25.1594  -15.1022    0.0000 N   0  0
   26.3752  -12.9878    0.0000 O   0  0
   17.8788  -19.3057    0.0000 O   0  0
   23.9331  -14.3937    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 15 17  2  0
  2 18  1  0
 16 19  1  0
M  END
> <Source_Id>
C14901

> <Synonyms>
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone

> <Canonical_Smiles>
CN1C(=O)C=CC=C1C2CCc3cc(O)ccc3C2

> <MMDid>
10647

> <Molecular_Formula>
C16H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.125929

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   19.0947  -17.1997    0.0000 C   0  0
   19.0947  -18.6037    0.0000 C   0  0
   20.3107  -19.3057    0.0000 C   0  0
   21.5266  -18.6037    0.0000 C   0  0
   21.5266  -17.1997    0.0000 C   0  0
   20.3107  -16.4977    0.0000 C   0  0
   22.7425  -19.3057    0.0000 C   0  0
   23.9584  -18.6037    0.0000 C   0  0
   23.9584  -17.1997    0.0000 C   0  0
   22.7425  -16.4977    0.0000 C   0  0
   25.1594  -16.5062    0.0000 C   0  0
   26.3511  -17.1941    0.0000 C   0  0
   27.5670  -16.4922    0.0000 C   0  0
   27.5670  -15.0881    0.0000 C   0  0
   26.3753  -14.4002    0.0000 C   0  0
   25.1594  -15.1022    0.0000 N   0  0
   26.3752  -12.9878    0.0000 O   0  0
   17.8788  -19.3057    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 15 17  2  0
  2 18  1  0
M  END
> <Source_Id>
C14902

> <Synonyms>
6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone

> <Canonical_Smiles>
Oc1ccc2CC(CCc2c1)C3=CC=CC(=O)N3

> <MMDid>
10648

> <Molecular_Formula>
C15H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.110279

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   17.8799  -16.2066    0.0000 C   0  0
   17.8799  -17.6095    0.0000 C   0  0
   19.0947  -18.3109    0.0000 C   0  0
   20.3097  -17.6095    0.0000 C   0  0
   20.3097  -16.2066    0.0000 C   0  0
   19.0947  -15.5052    0.0000 C   0  0
   21.5432  -15.4942    0.0000 C   0  0
   22.7509  -16.1913    0.0000 C   0  0
   23.9355  -15.5071    0.0000 C   0  0
   25.1320  -16.1978    0.0000 C   0  0
   26.3468  -15.4964    0.0000 C   0  0
   26.3468  -14.0936    0.0000 C   0  0
   25.1505  -13.4029    0.0000 C   0  0
   23.9355  -14.1043    0.0000 C   0  0
   16.6650  -18.3109    0.0000 O   0  0
   27.5728  -13.3856    0.0000 O   0  0
   22.7513  -17.6091    0.0000 C   0  0
   22.7196  -19.0123    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  2 15  1  0
 12 16  1  0
  8 17  1  0
 17 18  3  0
M  END
> <Source_Id>
C14903

> <Synonyms>
2,3-Bis(p-hydroxyphenyl)acrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Bis(p-hydroxyphenyl)acrylonitrile

> <Canonical_Smiles>
Oc1ccc(\C=C(/C#N)\c2ccc(O)cc2)cc1

> <MMDid>
10649

> <Molecular_Formula>
C15H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.078979

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.0061  -19.3350    0.0000 N   0  0
   21.0061  -20.7361    0.0000 C   0  0
   22.2194  -21.4366    0.0000 C   0  0
   23.4327  -20.7361    0.0000 C   0  0
   23.4327  -19.3350    0.0000 C   0  0
   22.2194  -18.6346    0.0000 C   0  0
   24.6646  -18.6236    0.0000 C   0  0
   25.8707  -19.3198    0.0000 C   0  0
   27.0537  -18.6365    0.0000 C   0  0
   28.2487  -19.3263    0.0000 C   0  0
   29.4618  -18.6258    0.0000 C   0  0
   29.4618  -17.2249    0.0000 C   0  0
   28.2671  -16.5351    0.0000 C   0  0
   27.0537  -17.2356    0.0000 C   0  0
   30.6862  -16.5179    0.0000 O   0  0
   25.8711  -20.7357    0.0000 C   0  0
   25.9094  -22.1370    0.0000 N   0  0
   31.9144  -17.2270    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  3  0
 15 18  1  0
M  END
> <Source_Id>
C14904

> <Synonyms>
alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C\c2cccnc2)\C#N

> <MMDid>
10650

> <Molecular_Formula>
C15H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.094963

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.0852  -16.1400    0.0000 C   0  0
   19.0852  -17.5380    0.0000 C   0  0
   20.2958  -18.2370    0.0000 C   0  0
   21.5066  -17.5380    0.0000 C   0  0
   21.5066  -16.1400    0.0000 C   0  0
   20.2958  -15.4410    0.0000 C   0  0
   22.7359  -15.4300    0.0000 C   0  0
   23.9394  -16.1247    0.0000 C   0  0
   22.7356  -14.0431    0.0000 C   0  0
   23.9398  -17.5376    0.0000 C   0  0
   25.1507  -18.2363    0.0000 C   0  0
   26.3613  -17.5369    0.0000 C   0  0
   26.3608  -16.1239    0.0000 C   0  0
   25.1499  -15.4253    0.0000 C   0  0
   17.8745  -18.2370    0.0000 Cl  0  0
   22.7137  -18.2455    0.0000 Cl  0  0
   23.9467  -13.3434    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  2 15  1  0
 10 16  1  0
  9 17  1  0
M  END
> <Source_Id>
C14905

> <Synonyms>
2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol

> <Canonical_Smiles>
OCC(c1ccc(Cl)cc1)c2ccccc2Cl

> <MMDid>
10651

> <Molecular_Formula>
C14H12Cl2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.02652042

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 19 21  1  0
M  END
> <Source_Id>
C14906

> <Synonyms>
(5alpha,17beta)-3-Methyl-androst-2-en-17-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5alpha,17beta)-3-Methyl-androst-2-en-17-ol

> <Canonical_Smiles>
CC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1

> <MMDid>
10652

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0  1  0  0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   23.8941  -18.7571    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  4 22  1  6
M  END
> <Source_Id>
C14907

> <Synonyms>
7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10653

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   12.6700  -17.3600    0.0000 C   0  0
   12.6700  -18.7600    0.0000 C   0  0
   13.8824  -19.4600    0.0000 C   0  0
   15.0949  -18.7600    0.0000 C   0  0
   15.0949  -17.3600    0.0000 C   0  0
   13.8824  -16.6600    0.0000 C   0  0
   16.3073  -19.4600    0.0000 C   0  0
   17.5197  -18.7600    0.0000 C   0  0
   17.5197  -17.3600    0.0000 N   0  0
   16.3073  -16.6600    0.0000 C   0  0
   18.7322  -16.6600    0.0000 C   0  0
   18.7322  -15.2600    0.0000 C   0  0
   17.5197  -14.5600    0.0000 C   0  0
   16.3073  -15.2600    0.0000 C   0  0
   11.4576  -16.6600    0.0000 O   0  0
   11.4576  -19.4600    0.0000 O   0  0
   10.2621  -17.3504    0.0000 C   0  0
   10.2621  -18.7696    0.0000 C   0  0
   17.5197  -13.1601    0.0000 O   0  0
   19.9653  -14.5478    0.0000 C   0  0
   21.1715  -15.2440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  1 15  1  0
  2 16  1  0
 15 17  1  0
 16 18  1  0
 13 19  2  0
 12 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C14908

> <Synonyms>
3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H- benzo[a]quinolizin-2-one

> <Canonical_Smiles>
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O

> <MMDid>
10654

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   21.5355  -17.2124    0.0000 O   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
 14 22  2  0
M  END
> <Source_Id>
C14909

> <Synonyms>
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Hydroxyandrosta-1,4-diene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O

> <MMDid>
10655

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   18.2318  -19.6449    0.0000 F   0  0
   20.2942  -19.7750    0.0000 F   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
 17 22  1  0
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C14910

> <Synonyms>
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC=C4[C@](C)(CCC(=O)C4(F)F)[C@H]3CC[C@]12C

> <MMDid>
10656

> <Molecular_Formula>
C20H28F2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.2057364

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 O   0  0
   18.0803  -17.9809    0.0000 C   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  2  0
M  END
> <Source_Id>
C14911

> <Synonyms>
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)OC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10657

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   21.5153  -16.1921    0.0000 C   0  0  2  0  0  0
   20.2901  -16.8979    0.0000 C   0  0  2  0  0  0
   22.7171  -16.8979    0.0000 C   0  0  2  0  0  0
   21.5153  -14.7919    0.0000 C   0  0
   20.2901  -18.3156    0.0000 C   0  0  1  0  0  0
   19.0766  -16.1921    0.0000 C   0  0
   20.2901  -15.5795    0.0000 C   0  0
   23.9248  -16.2153    0.0000 C   0  0  1  0  0  0
   22.7171  -18.3156    0.0000 C   0  0
   22.7171  -14.1268    0.0000 C   0  0
   21.5153  -19.0157    0.0000 C   0  0
   19.0766  -19.0157    0.0000 C   0  0
   17.8690  -16.8979    0.0000 C   0  0
   23.9248  -14.8443    0.0000 C   0  0  2  0  0  0
   25.1384  -16.9213    0.0000 C   0  0
   17.8690  -18.3156    0.0000 C   0  0
   25.1267  -14.1442    0.0000 O   0  0
   23.9248  -13.4033    0.0000 C   0  0
   26.3460  -16.2445    0.0000 C   0  0
   26.3460  -14.8443    0.0000 C   0  0
   27.5535  -14.1442    0.0000 O   0  0
   16.6596  -19.0123    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  1
  5 12  1  0
  6 13  1  0
  8 14  1  0
  8 15  1  1
 12 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 17 20  1  0
 20 21  2  0
  9 11  1  0
 10 14  1  0
 13 16  1  0
 19 20  1  0
 16 22  2  0
M  END
> <Source_Id>
C14912

> <Synonyms>
1,2,4,5-Tetrahydrotestolactone
 D-Homo-17a-oxa-5alpha-androstane-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,4,5-Tetrahydrotestolactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
10658

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 O   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.2771  -11.8381    0.0000 C   0  0
   27.4622  -12.5304    0.0000 C   0  0
   26.2844  -10.4304    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C14913

> <Synonyms>
17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10659

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -13.2663    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   25.0647  -12.5300    0.0000 N   0  0
   16.8452  -18.6859    0.0000 Cl  0  0
   26.2771  -11.8381    0.0000 C   0  0
   27.4622  -12.5304    0.0000 C   0  0
   23.8523  -11.8219    0.0000 C   0  0
   22.6464  -12.5102    0.0000 C   0  0
   28.6615  -11.8460    0.0000 Cl  0  0
   21.4711  -11.8239    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  1
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C14914

> <Synonyms>
3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCCl)CCCl

> <MMDid>
10660

> <Molecular_Formula>
C23H36Cl3N

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.19133213

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 C   0  0
   15.5913  -18.1201    0.0000 C   0  0
   14.6656  -19.1378    0.0000 C   0  0
   15.3475  -20.3326    0.0000 C   0  0
   16.6946  -20.0533    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 25  1  0
M  END
> <Source_Id>
C14915

> <Synonyms>
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=C5C=CC=C5)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10661

> <Molecular_Formula>
C24H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.260965

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   19.2448  -15.6978    0.0000 C   0  0
   20.5730  -15.2669    0.0000 C   0  0
   18.8079  -17.0202    0.0000 C   0  0
   18.1146  -14.8765    0.0000 N   0  0
   20.4040  -16.4959    0.0000 C   0  0
   21.5982  -16.1989    0.0000 C   0  0
   20.8583  -13.8978    0.0000 C   0  0
   17.4156  -17.0202    0.0000 N   0  0
   19.6293  -18.1504    0.0000 O   0  0
   16.9844  -15.6978    0.0000 C   0  0
   20.4740  -17.9756    0.0000 C   0  0
   22.9264  -15.7678    0.0000 C   0  0
   22.1807  -13.4726    0.0000 C   0  0
   15.6563  -15.2669    0.0000 O   0  0
   23.2176  -14.4046    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
 10 14  2  0
 12 15  2  0
  8 10  1  0
 13 15  1  0
M  END
> <Source_Id>
C14916

> <Synonyms>
Nirvanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nirvanol

> <Canonical_Smiles>
CCC1(NC(=O)NC1=O)c2ccccc2

> <MMDid>
10662

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   12.9500  -20.3700    0.0000 C   0  0  2  0  0  0
   11.8300  -19.6700    0.0000 C   0  0  1  0  0  0
   14.1400  -19.6700    0.0000 C   0  0  1  0  0  0
   12.9500  -21.7700    0.0000 C   0  0
   10.6400  -20.3700    0.0000 C   0  0  2  0  0  0
   11.8300  -18.3400    0.0000 C   0  0
   14.1400  -18.3400    0.0000 C   0  0  2  0  0  0
   16.5200  -19.6700    0.0000 C   0  0
   11.8300  -22.3300    0.0000 C   0  0
   10.6400  -21.7000    0.0000 C   0  0
    9.5200  -19.6700    0.0000 C   0  0
   10.6400  -19.1100    0.0000 C   0  0
   12.9500  -17.6400    0.0000 C   0  0
   15.3300  -17.6400    0.0000 C   0  0
   14.1400  -16.7300    0.0000 C   0  0
   16.5200  -18.3400    0.0000 C   0  0
    9.5200  -22.4000    0.0000 C   0  0
    8.3300  -20.3700    0.0000 C   0  0
    8.3300  -21.7000    0.0000 C   0  0
    7.1400  -22.4000    0.0000 O   0  0
   11.8300  -17.1500    0.0000 O   0  0
   15.3300  -16.2400    0.0000 O   0  0
   10.7800  -18.0600    0.0000 S   0  0
   10.2200  -17.0800    0.0000 C   0  0
    9.5200  -15.8676    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 14 22  2  0
  2 23  1  6
 23 24  1  0
 24 25  3  0
M  END
> <Source_Id>
C14917

> <Synonyms>
9-Thiocyanato-androst-4-ene-3,11,17-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Thiocyanato-androst-4-ene-3,11,17-trione

> <Canonical_Smiles>
C[C@]12CC(=O)[C@@]3(SC#N)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
10663

> <Molecular_Formula>
C20H23NO3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.139865

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0  2  0  0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   21.2283  -18.1983    0.0000 Br  0  0
   23.4543  -14.2518    0.0000 C   0  0
   26.8952  -14.9675    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   20.0053  -14.9667    0.0000 O   0  0
   23.3486  -13.0357    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 15 23  1  6
 19 24  2  0
  6 25  2  0
 18 26  2  0
M  END
> <Source_Id>
C14918

> <Synonyms>
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]2(C)[C@H]1C(=O)C

> <MMDid>
10664

> <Molecular_Formula>
C22H29BrO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1300076

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0577  -12.5244    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
   16.8626  -15.9345    0.0000 C   0  0
   15.6417  -16.6318    0.0000 O   0  0
   14.4219  -15.9195    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 14 22  1  6
 18 23  1  6
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C14919

> <Synonyms>
17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3- one

> <Canonical_Smiles>
COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(C)O)CC1=O

> <MMDid>
10665

> <Molecular_Formula>
C22H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.266445

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   18.4918  -17.5948    0.0000 C   0  0
   18.4918  -18.9965    0.0000 C   0  0
   19.7057  -19.6974    0.0000 C   0  0
   20.9197  -18.9965    0.0000 C   0  0
   20.9197  -17.5948    0.0000 C   0  0
   19.7057  -16.8939    0.0000 C   0  0
   22.1336  -19.6974    0.0000 C   0  0
   23.3475  -18.9965    0.0000 O   0  0
   23.3475  -17.5948    0.0000 C   0  0
   22.1336  -16.8939    0.0000 C   0  0
   24.5616  -16.8939    0.0000 C   0  0
   24.5616  -15.4921    0.0000 C   0  0
   23.3475  -14.7912    0.0000 C   0  0
   22.1336  -15.4921    0.0000 C   0  0
   22.1336  -21.0991    0.0000 O   0  0
   25.7899  -14.7831    0.0000 N   0  0
   26.9741  -15.4671    0.0000 C   0  0
   28.1672  -14.7784    0.0000 O   0  0
   26.9740  -16.8698    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Source_Id>
C14920

> <Synonyms>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide

> <Canonical_Smiles>
CC(=O)Nc1ccc2c(OC(=O)c3ccccc23)c1

> <MMDid>
10666

> <Molecular_Formula>
C15H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.073894

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   19.7459  -15.1398    0.0000 C   0  0
   20.9319  -14.4421    0.0000 C   0  0
   22.1877  -15.1398    0.0000 N   0  0
   23.3738  -14.4421    0.0000 C   0  0
   24.5598  -15.1398    0.0000 C   0  0
   18.5598  -14.4421    0.0000 C   0  0
   17.3040  -15.1398    0.0000 C   0  0
   17.3040  -16.5352    0.0000 C   0  0
   18.5598  -17.2328    0.0000 C   0  0
   19.7459  -16.5352    0.0000 C   0  0
   22.1877  -16.5352    0.0000 C   0  0
   20.9319  -17.2328    0.0000 C   0  0
   20.9319  -18.6282    0.0000 C   0  0
   22.1877  -19.3259    0.0000 C   0  0
   23.3738  -18.6282    0.0000 C   0  0
   23.3738  -17.2328    0.0000 C   0  0
   23.3737  -13.0200    0.0000 O   0  0
   25.7941  -14.4407    0.0000 C   0  0
   26.9664  -15.1304    0.0000 C   0  0
   25.7363  -13.0208    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  4 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C14921

> <Synonyms>
3-Oxo-N-phenyl-N-(phenylmethyl)butanamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-N-phenyl-N-(phenylmethyl)butanamide

> <Canonical_Smiles>
CC(=O)CC(=O)N(Cc1ccccc1)c2ccccc2

> <MMDid>
10667

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0  1  0  0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0  1  0  0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   23.5289  -19.5529    0.0000 S   0  0
   23.5234  -20.9300    0.0000 C   0  0
   22.3056  -21.6266    0.0000 C   0  0
   24.7305  -21.6334    0.0000 O   0  0
   26.6718  -17.9381    0.0000 O   0  0
  1  2  1  6
  3  1  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
 19 21  2  0
  7 22  1  1
 18 23  2  0
  4 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
  8 28  1  1
M  END
> <Source_Id>
C14922

> <Synonyms>
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate

> <Canonical_Smiles>
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C[C@@H](O)[C@H]4[C@H]13)C(=O)C

> <MMDid>
10668

> <Molecular_Formula>
C23H32O4S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.202131

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0  1  0  0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -12.7721    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   22.3354  -13.6167    0.0000 C   0  0
   25.7983  -12.0683    0.0000 C   0  0
   23.3459  -12.0606    0.0000 O   0  0
   21.1336  -12.9229    0.0000 Cl  0  0
   21.1230  -14.3167    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 20  1  1
 19 21  2  0
 13 22  1  6
 18 23  1  0
 18 24  2  0
 22 25  1  0
 13 26  1  1
M  END
> <Source_Id>
C14923

> <Synonyms>
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@](O)(CCl)[C@]12C

> <MMDid>
10669

> <Molecular_Formula>
C22H31ClO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.19617271

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0
   21.2283  -16.9454    0.0000 C   0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0  2  0  0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 O   0  0
   26.9025  -13.8598    0.0000 O   0  0
   20.1328  -16.1923    0.0000 C   0  0
   28.1032  -13.1789    0.0000 C   0  0
   29.2772  -13.8689    0.0000 C   0  0
   28.0446  -11.7607    0.0000 O   0  0
   15.5070  -18.8486    0.0000 C   0  0
   14.3240  -19.5239    0.0000 C   0  0
   15.5136  -17.4302    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  1
 15 18  1  0
 17 19  1  0
  7 12  1  0
  9 10  2  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 17 21  2  0
 18 22  1  1
 19 23  1  0
  5 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C14924

> <Synonyms>
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(=O)C

> <MMDid>
10670

> <Molecular_Formula>
C25H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.224975

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 18 22  1  0
M  END
> <Source_Id>
C14925

> <Synonyms>
17beta-Hydroxy-2-methylandrost-1,4-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2-methylandrost-1,4-dien-3-one

> <Canonical_Smiles>
CC1=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O

> <MMDid>
10671

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   24.4376  -16.4537    0.0000 C   0  0  1  0  0  0
   23.2583  -17.1477    0.0000 C   0  0  1  0  0  0
   24.4437  -15.0841    0.0000 C   0  0  2  0  0  0
   26.8083  -16.4660    0.0000 C   0  0
   22.0730  -16.4660    0.0000 C   0  0  1  0  0  0
   23.2337  -18.4990    0.0000 C   0  0
   23.2461  -14.4085    0.0000 C   0  0
   25.6353  -14.4025    0.0000 C   0  0
   24.3515  -13.6286    0.0000 C   0  0
   26.8143  -15.0963    0.0000 C   0  0
   20.9060  -17.1539    0.0000 C   0  0
   22.0606  -15.1026    0.0000 C   0  0
   22.0853  -19.1807    0.0000 C   0  0
   25.6353  -13.1332    0.0000 O   0  0
   20.9060  -18.5051    0.0000 C   0  0
   19.7329  -16.4844    0.0000 C   0  0
   19.7329  -19.1869    0.0000 C   0  0
   18.5782  -17.1539    0.0000 C   0  0
   18.5782  -18.5051    0.0000 C   0  0
   17.4175  -19.1684    0.0000 O   0  0
   17.3424  -16.4417    0.0000 C   0  0
   16.1402  -17.1371    0.0000 N   0  0
   14.9551  -16.4542    0.0000 C   0  0
   13.7433  -17.1552    0.0000 C   0  0
   13.7444  -18.5552    0.0000 O   0  0
   14.9295  -19.2381    0.0000 C   0  0
   16.1414  -18.5371    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  2  0
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
M  END
> <Source_Id>
C14926

> <Synonyms>
3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one
 2-Morpholinomethylestrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CN5CCOCC5)cc34)[C@@H]1CCC2=O

> <MMDid>
10672

> <Molecular_Formula>
C23H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.230394

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   17.3044  -15.8472    0.0000 C   0  0
   17.3044  -17.2491    0.0000 C   0  0
   18.5184  -17.9501    0.0000 C   0  0
   19.7326  -17.2491    0.0000 C   0  0
   19.7326  -15.8472    0.0000 C   0  0
   18.5184  -15.1462    0.0000 C   0  0
   20.9467  -17.9501    0.0000 C   0  0
   22.1607  -17.2491    0.0000 O   0  0
   22.1607  -15.8472    0.0000 C   0  0
   20.9467  -15.1462    0.0000 C   0  0
   23.3750  -15.1462    0.0000 C   0  0
   23.3750  -13.7443    0.0000 C   0  0
   22.1607  -13.0433    0.0000 C   0  0
   20.9467  -13.7443    0.0000 C   0  0
   20.9467  -19.3520    0.0000 O   0  0
   22.1602  -11.6203    0.0000 N   0  0
   23.3947  -10.9068    0.0000 S   0  0
   24.6071  -10.2068    0.0000 C   0  0
   22.6947   -9.6943    0.0000 O   0  0
   24.0947  -12.1192    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source_Id>
C14927

> <Synonyms>
N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide

> <Canonical_Smiles>
CS(=O)(=O)Nc1ccc2OC(=O)c3ccccc3c2c1

> <MMDid>
10673

> <Molecular_Formula>
C14H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.04088

$$$$

  SciTegic01210910582D

 32 36  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   16.8452  -18.6859    0.0000 O   0  0
   15.6566  -17.9917    0.0000 C   0  0
   14.4592  -18.6753    0.0000 C   0  0
   15.6635  -16.5901    0.0000 O   0  0
   25.0647  -12.5300    0.0000 N   0  0
   26.2724  -11.8300    0.0000 C   0  0
   27.4849  -12.5300    0.0000 C   0  0
   28.6973  -11.8300    0.0000 C   0  0
   29.9097  -12.5300    0.0000 N   0  0
   30.0558  -13.9201    0.0000 C   0  0
   31.4231  -14.2108    0.0000 C   0  0
   32.1220  -13.0003    0.0000 C   0  0
   31.1867  -11.9615    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
M  END
> <Source_Id>
C14928

> <Synonyms>
17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC/C/4=N\CCCN5CCCC5)[C@@H]3CC=C2C1

> <MMDid>
10674

> <Molecular_Formula>
C28H44N2O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.340278

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.0843  -17.2165    0.0000 C   0  0  2  0  0  0
   20.9217  -16.5504    0.0000 C   0  0  1  0  0  0
   23.2532  -16.5382    0.0000 C   0  0  1  0  0  0
   22.0658  -18.6093    0.0000 C   0  0
   19.7651  -17.2287    0.0000 C   0  0  2  0  0  0
   20.9096  -15.1998    0.0000 C   0  0
   23.2591  -15.1878    0.0000 C   0  0  2  0  0  0
   25.5907  -16.5442    0.0000 C   0  0
   20.9277  -19.2270    0.0000 C   0  0
   19.7651  -18.5609    0.0000 C   0  0
   18.6266  -16.5746    0.0000 C   0  0
   19.7469  -15.6055    0.0000 C   0  0
   22.0783  -14.5216    0.0000 C   0  0
   24.4280  -14.5156    0.0000 C   0  0  2  0  0  0
   23.2590  -13.5802    0.0000 C   0  0
   25.5907  -15.1998    0.0000 C   0  0  2  0  0  0
   18.6083  -19.2331    0.0000 C   0  0
   17.4700  -17.2287    0.0000 C   0  0
   17.4700  -18.5609    0.0000 C   0  0
   16.2383  -19.2639    0.0000 O   0  0
   24.4349  -13.1251    0.0000 O   0  0
   26.8136  -14.5003    0.0000 O   0  0
   28.0214  -15.2039    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 16 22  1  6
 22 23  1  0
M  END
> <Source_Id>
C14929

> <Synonyms>
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one

> <Canonical_Smiles>
CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O

> <MMDid>
10675

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   23.4488  -16.8606    0.0000 C   0  0  2  0  0  0
   22.2925  -16.2099    0.0000 C   0  0  1  0  0  0
   24.5861  -16.1973    0.0000 C   0  0  1  0  0  0
   23.4551  -18.1936    0.0000 C   0  0
   21.1616  -16.8732    0.0000 C   0  0  2  0  0  0
   22.2862  -14.8894    0.0000 C   0  0
   24.5797  -14.8894    0.0000 C   0  0  2  0  0  0
   26.8922  -16.2035    0.0000 C   0  0
   22.3051  -18.8633    0.0000 C   0  0
   21.1678  -18.1936    0.0000 C   0  0
   20.0054  -16.2287    0.0000 C   0  0
   21.1366  -15.2621    0.0000 C   0  0
   23.4297  -14.2260    0.0000 C   0  0
   25.7233  -14.2133    0.0000 C   0  0
   24.5421  -13.3221    0.0000 C   0  0
   26.8795  -14.8703    0.0000 C   0  0
   20.0243  -18.8760    0.0000 C   0  0
   18.8617  -16.8922    0.0000 C   0  0
   25.7169  -12.8360    0.0000 O   0  0
   18.7981  -18.2128    0.0000 C   0  0
   17.4339  -18.9456    0.0000 O   0  0
   24.6693  -18.8879    0.0000 O   0  0
   16.2516  -18.2141    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  2  0
 17 20  2  0
 20 21  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 20  1  0
  4 22  2  0
 21 23  1  0
M  END
> <Source_Id>
C14930

> <Synonyms>
3-Methoxy-androsta-3,5-diene-7,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-androsta-3,5-diene-7,17-dione

> <Canonical_Smiles>
COC1=CC2=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1

> <MMDid>
10676

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   24.4376  -16.4537    0.0000 C   0  0  1  0  0  0
   23.2583  -17.1477    0.0000 C   0  0  1  0  0  0
   24.4437  -15.0841    0.0000 C   0  0  2  0  0  0
   26.8083  -16.4660    0.0000 C   0  0
   22.0730  -16.4660    0.0000 C   0  0  1  0  0  0
   23.2337  -18.4990    0.0000 C   0  0
   23.2461  -14.4085    0.0000 C   0  0
   25.6353  -14.4025    0.0000 C   0  0  2  0  0  0
   24.3515  -13.6286    0.0000 C   0  0
   26.8143  -15.0963    0.0000 C   0  0  1  0  0  0
   20.9060  -17.1539    0.0000 C   0  0
   22.0606  -15.1026    0.0000 C   0  0
   22.0853  -19.1807    0.0000 C   0  0
   25.6353  -13.1332    0.0000 O   0  0
   20.9060  -18.5051    0.0000 C   0  0
   19.7329  -16.4844    0.0000 C   0  0
   19.7329  -19.1869    0.0000 C   0  0
   18.5782  -17.1539    0.0000 C   0  0
   18.5782  -18.5051    0.0000 C   0  0
   17.4175  -19.1684    0.0000 O   0  0
   28.0177  -14.4119    0.0000 O   0  0
   16.2225  -18.4715    0.0000 C   0  0
   28.0267  -15.7963    0.0000 C   0  0
   29.2089  -15.1140    0.0000 C   0  0
   30.4096  -15.8075    0.0000 C   0  0
   31.5945  -15.1236    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 10 21  1  1
 20 22  1  0
 10 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C14931

> <Synonyms>
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol

> <Canonical_Smiles>
CCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O

> <MMDid>
10677

> <Molecular_Formula>
C23H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.250795

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   29.3117  -20.9905    0.0000 C   0  0  2  0  0  0
   28.1446  -20.3218    0.0000 C   0  0  1  0  0  0
   30.4851  -20.3096    0.0000 C   0  0  1  0  0  0
   29.3633  -22.3887    0.0000 C   0  0
   26.9835  -21.0027    0.0000 C   0  0  2  0  0  0
   28.1324  -18.9661    0.0000 C   0  0  2  0  0  0
   30.4910  -18.9539    0.0000 C   0  0  2  0  0  0
   32.8316  -20.3156    0.0000 C   0  0
   28.1506  -23.0088    0.0000 C   0  0
   26.9835  -22.3400    0.0000 C   0  0  1  0  0  0
   25.8406  -20.3461    0.0000 C   0  0
   26.9653  -19.3733    0.0000 C   0  0
   29.3057  -18.2852    0.0000 C   0  0
   31.6644  -18.2792    0.0000 C   0  0
   30.4909  -17.3401    0.0000 C   0  0
   32.8316  -18.9661    0.0000 C   0  0
   25.8223  -23.0149    0.0000 C   0  0
   24.6796  -21.0027    0.0000 C   0  0
   24.6796  -22.3400    0.0000 C   0  0
   31.6714  -16.8833    0.0000 O   0  0
   26.9463  -18.2900    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  2  0
  6 21  1  1
M  END
> <Source_Id>
C14932

> <Synonyms>
11beta-Hydroxy-5alpha-androstan-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta-Hydroxy-5alpha-androstan-17-one

> <Canonical_Smiles>
C[C@]12CCCC[C@@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
10678

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.2724  -13.2300    0.0000 C   0  0
   27.4849  -13.9300    0.0000 C   0  0
   28.6973  -13.2300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 14 21  1  6
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C14933

> <Synonyms>
17-Propyl-5alpha-androst-2-en-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Propyl-5alpha-androst-2-en-17beta-ol

> <Canonical_Smiles>
CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10679

> <Molecular_Formula>
C22H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.276615

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   19.1091   -9.8451    0.0000 C   0  0  1  0  0  0
   17.9269  -10.5409    0.0000 C   0  0  1  0  0  0
   19.1153   -8.4721    0.0000 C   0  0  2  0  0  0
   21.4858   -9.8575    0.0000 C   0  0
   16.7386   -9.8575    0.0000 C   0  0  1  0  0  0
   17.9022  -11.8956    0.0000 C   0  0
   17.9146   -7.7948    0.0000 C   0  0
   20.3099   -7.7888    0.0000 C   0  0  2  0  0  0
   19.0228   -7.0129    0.0000 C   0  0
   21.4918   -8.4843    0.0000 C   0  0  1  0  0  0
   15.5686  -10.5471    0.0000 C   0  0
   16.7262   -8.4906    0.0000 C   0  0
   16.7509  -12.5790    0.0000 C   0  0
   20.3099   -6.5163    0.0000 O   0  0
   15.5686  -11.9017    0.0000 C   0  0
   14.3926   -9.8759    0.0000 C   0  0
   14.3926  -12.5852    0.0000 C   0  0
   13.2350  -10.5471    0.0000 C   0  0
   13.2350  -11.9017    0.0000 C   0  0
   12.0714  -12.5667    0.0000 O   0  0
   22.6983   -7.7982    0.0000 O   0  0
   10.8734  -11.8680    0.0000 C   0  0
   22.7073   -9.1861    0.0000 C   0  0
   23.8925   -8.5021    0.0000 C   0  0
   25.0962   -9.1973    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 10 21  1  1
 20 22  1  0
 10 23  1  6
 23 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C14934

> <Synonyms>
16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol

> <Canonical_Smiles>
CCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O

> <MMDid>
10680

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   12.2500  -16.5900    0.0000 C   0  0
   12.2500  -17.9900    0.0000 C   0  0
   13.4624  -18.6900    0.0000 C   0  0
   14.6749  -17.9900    0.0000 C   0  0
   14.6749  -16.5900    0.0000 C   0  0
   13.4624  -15.8900    0.0000 C   0  0
   11.0376  -18.6900    0.0000 O   0  0
   15.9060  -15.8790    0.0000 C   0  0
   17.1112  -16.5747    0.0000 C   0  0
   18.2935  -15.8919    0.0000 C   0  0
   19.4875  -16.5812    0.0000 C   0  0
   20.6999  -15.8812    0.0000 C   0  0
   20.6999  -14.4812    0.0000 C   0  0
   19.5060  -13.7919    0.0000 C   0  0
   18.2935  -14.4919    0.0000 C   0  0
   17.1116  -17.9896    0.0000 C   0  0
   18.3005  -18.6759    0.0000 C   0  0
   15.9057  -14.4901    0.0000 C   0  0
   14.6814  -13.7834    0.0000 C   0  0
   17.1062  -13.7966    0.0000 O   0  0
   21.9312  -16.5922    0.0000 C   0  0
   23.1286  -15.9007    0.0000 O   0  0
   21.9312  -17.9898    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C14935

> <Synonyms>
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid

> <Canonical_Smiles>
CCC(C(C(=O)C)c1ccc(O)cc1)c2cccc(c2)C(=O)O

> <MMDid>
10681

> <Molecular_Formula>
C19H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.13616

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   16.5499  -23.7666    0.0000 C   0  0
   16.5499  -25.1695    0.0000 C   0  0
   17.7647  -25.8709    0.0000 C   0  0
   18.9797  -25.1695    0.0000 C   0  0
   18.9797  -23.7666    0.0000 C   0  0
   17.7647  -23.0652    0.0000 C   0  0
   20.2132  -23.0542    0.0000 C   0  0
   21.4209  -23.7513    0.0000 C   0  0
   22.6055  -23.0671    0.0000 C   0  0
   23.8020  -23.7578    0.0000 C   0  0
   25.0168  -23.0564    0.0000 C   0  0
   25.0168  -21.6536    0.0000 C   0  0
   23.8205  -20.9629    0.0000 C   0  0
   22.6055  -21.6643    0.0000 C   0  0
   26.2428  -20.9456    0.0000 O   0  0
   27.4542  -21.6449    0.0000 C   0  0
   21.4213  -25.1691    0.0000 C   0  0
   21.3896  -26.5723    0.0000 N   0  0
   15.3302  -23.0622    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  3  0
  1 19  1  0
M  END
> <Source_Id>
C14936

> <Synonyms>
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C\c2cccc(Cl)c2)\C#N

> <MMDid>
10682

> <Molecular_Formula>
C16H12ClNO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.06074171

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0  2  0  0  0
   20.1328  -18.8626    0.0000 C   0  0  1  0  0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0  2  0  0  0
   25.6687  -13.1345    0.0000 C   0  0
   20.1269  -20.3314    0.0000 O   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   21.2400  -20.8919    0.0000 N   0  0
   20.0196  -21.5968    0.0000 C   0  0
   22.4163  -21.5705    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
 10 21  1  6
  7 22  1  1
 18 23  2  0
  9 24  1  1
 24 25  1  0
 24 26  1  0
 19 27  1  1
M  END
> <Source_Id>
C14937

> <Synonyms>
6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one

> <Canonical_Smiles>
CN(C)[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@]14O

> <MMDid>
10683

> <Molecular_Formula>
C23H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.292994

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   14.9100  -21.3500    0.0000 C   0  0
   14.9100  -22.7500    0.0000 C   0  0
   16.1224  -23.4500    0.0000 C   0  0
   17.3349  -22.7500    0.0000 C   0  0
   17.3349  -21.3500    0.0000 C   0  0
   16.1224  -20.6500    0.0000 N   0  0
   18.5660  -20.6390    0.0000 N   0  0
   19.7712  -21.3347    0.0000 C   0  0
   20.9535  -20.6519    0.0000 C   0  0
   22.1475  -21.3412    0.0000 C   0  0
   23.3599  -20.6412    0.0000 C   0  0
   23.3599  -19.2412    0.0000 C   0  0
   22.1660  -18.5519    0.0000 C   0  0
   20.9535  -19.2519    0.0000 C   0  0
   24.5834  -18.5346    0.0000 Cl  0  0
   18.5657  -19.2501    0.0000 C   0  0
   17.3414  -18.5434    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
  7 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C14938

> <Synonyms>
N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine

> <Canonical_Smiles>
CCN(Cc1ccc(Cl)cc1)c2ccccn2

> <MMDid>
10684

> <Molecular_Formula>
C14H15ClN2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.09237571

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0  2  0  0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0  1  0  0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   23.3486  -13.0357    0.0000 O   0  0
   20.0053  -14.9667    0.0000 O   0  0
   25.9312  -14.6484    0.0000 O   0  0
   21.2511  -20.8594    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  1
 14 25  1  6
  9 26  1  6
M  END
> <Source_Id>
C14939

> <Synonyms>
11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione
 6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10685

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   20.0900  -16.1700    0.0000 C   0  0
   20.0900  -17.5700    0.0000 C   0  0
   21.3024  -18.2700    0.0000 C   0  0
   22.5149  -17.5700    0.0000 C   0  0
   22.5149  -16.1700    0.0000 C   0  0
   21.3024  -15.4700    0.0000 O   0  0
   18.8776  -15.4700    0.0000 C   0  0
   17.6651  -16.1700    0.0000 C   0  0
   17.6651  -17.5700    0.0000 C   0  0
   18.8776  -18.2700    0.0000 C   0  0
   23.7460  -15.4590    0.0000 C   0  0
   24.9512  -16.1547    0.0000 C   0  0
   26.1635  -15.4546    0.0000 C   0  0
   26.1635  -14.0546    0.0000 C   0  0
   24.9583  -13.3589    0.0000 C   0  0
   23.7459  -14.0590    0.0000 C   0  0
   27.3814  -13.3512    0.0000 O   0  0
   21.3024  -19.6698    0.0000 O   0  0
   18.8776  -14.0702    0.0000 O   0  0
   16.4340  -15.4590    0.0000 O   0  0
   16.4340  -18.2810    0.0000 O   0  0
   18.8776  -19.6698    0.0000 O   0  0
   20.1068  -13.3604    0.0000 C   0  0
   15.2288  -17.5853    0.0000 C   0  0
   17.6820  -20.3602    0.0000 C   0  0
   16.4343  -14.0701    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 20 26  1  0
M  END
> <Source_Id>
C14940

> <Synonyms>
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1- benzopyran-4-one

> <Canonical_Smiles>
COc1c(OC)c(OC)c2C(=O)CC(Oc2c1OC)c3ccc(O)cc3

> <MMDid>
10686

> <Molecular_Formula>
C19H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.120905

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   20.3428  -16.1534    0.0000 C   0  0
   20.3428  -17.5516    0.0000 C   0  0
   21.5536  -18.2507    0.0000 C   0  0
   22.7647  -17.5516    0.0000 C   0  0
   22.7647  -16.1534    0.0000 C   0  0
   21.5536  -15.4543    0.0000 O   0  0
   19.1319  -15.4543    0.0000 C   0  0
   17.9208  -16.1534    0.0000 C   0  0
   17.9208  -17.5516    0.0000 C   0  0
   19.1319  -18.2507    0.0000 C   0  0
   23.9942  -15.4433    0.0000 C   0  0
   25.1978  -16.1381    0.0000 C   0  0
   26.4086  -15.4389    0.0000 C   0  0
   26.4086  -14.0406    0.0000 C   0  0
   25.2050  -13.3458    0.0000 C   0  0
   23.9941  -14.0450    0.0000 C   0  0
   27.6250  -13.3381    0.0000 O   0  0
   21.5536  -19.6488    0.0000 O   0  0
   19.1319  -14.0562    0.0000 O   0  0
   16.6913  -15.4433    0.0000 O   0  0
   16.6913  -18.2618    0.0000 O   0  0
   19.1319  -19.6488    0.0000 O   0  0
   20.3596  -13.3473    0.0000 C   0  0
   15.4876  -17.5669    0.0000 C   0  0
   17.9378  -20.3384    0.0000 C   0  0
   16.6916  -14.0561    0.0000 C   0  0
   27.6098  -16.1326    0.0000 O   0  0
   22.7960  -13.3536    0.0000 O   0  0
   22.7958  -11.9693    0.0000 C   0  0
   28.8600  -14.0505    0.0000 C   0  0
   27.6089  -17.5668    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 20 26  1  0
 13 27  1  0
 16 28  1  0
 28 29  1  0
 17 30  1  0
 27 31  1  0
M  END
> <Source_Id>
C14942

> <Synonyms>
2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(2,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one

> <Canonical_Smiles>
COc1cc(OC)c(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
10687

> <Molecular_Formula>
C22H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.142035

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   20.9169  -16.1646    0.0000 C   0  0
   20.9169  -17.5638    0.0000 C   0  0
   22.1286  -18.2634    0.0000 C   0  0
   23.3405  -17.5638    0.0000 C   0  0
   23.3405  -16.1646    0.0000 C   0  0
   22.1286  -15.4650    0.0000 O   0  0
   19.7052  -15.4650    0.0000 C   0  0
   18.4933  -16.1646    0.0000 C   0  0
   18.4933  -17.5638    0.0000 C   0  0
   19.7052  -18.2634    0.0000 C   0  0
   24.5709  -15.4540    0.0000 C   0  0
   25.7753  -16.1493    0.0000 C   0  0
   26.9870  -15.4496    0.0000 C   0  0
   26.9870  -14.0504    0.0000 C   0  0
   25.7825  -13.3551    0.0000 C   0  0
   24.5708  -14.0548    0.0000 C   0  0
   22.1286  -19.6625    0.0000 O   0  0
   19.7052  -14.0660    0.0000 O   0  0
   17.2629  -15.4540    0.0000 O   0  0
   17.2629  -18.2745    0.0000 O   0  0
   19.7052  -19.6625    0.0000 O   0  0
   20.9338  -13.3566    0.0000 C   0  0
   16.0584  -17.5791    0.0000 C   0  0
   18.5103  -20.3525    0.0000 C   0  0
   17.2632  -14.0659    0.0000 C   0  0
   28.1890  -16.1438    0.0000 O   0  0
   23.3718  -13.3629    0.0000 O   0  0
   23.3716  -11.9776    0.0000 C   0  0
   28.1881  -17.5790    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 19 25  1  0
 13 26  1  0
 16 27  1  0
 27 28  1  0
 26 29  1  0
M  END
> <Source_Id>
C14943

> <Synonyms>
2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(2,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1ccc(OC)c(c1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
10688

> <Molecular_Formula>
C21H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.13147

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   20.9188  -16.5160    0.0000 C   0  0
   20.9188  -17.9154    0.0000 C   0  0
   22.1306  -18.6150    0.0000 C   0  0
   23.3426  -17.9154    0.0000 C   0  0
   23.3426  -16.5160    0.0000 C   0  0
   22.1306  -15.8164    0.0000 O   0  0
   19.7070  -15.8164    0.0000 C   0  0
   18.4949  -16.5160    0.0000 C   0  0
   18.4949  -17.9154    0.0000 C   0  0
   19.7070  -18.6150    0.0000 C   0  0
   24.5731  -15.8054    0.0000 C   0  0
   25.7776  -16.5007    0.0000 C   0  0
   26.9894  -15.8010    0.0000 C   0  0
   26.9894  -14.4017    0.0000 C   0  0
   25.7848  -13.7063    0.0000 C   0  0
   24.5730  -14.4061    0.0000 C   0  0
   22.1306  -20.0143    0.0000 O   0  0
   19.7070  -14.4173    0.0000 O   0  0
   17.2644  -15.8054    0.0000 O   0  0
   17.2644  -18.6261    0.0000 O   0  0
   19.7070  -20.0143    0.0000 O   0  0
   20.9357  -13.7078    0.0000 C   0  0
   16.0598  -17.9307    0.0000 C   0  0
   18.5119  -20.7043    0.0000 C   0  0
   17.2647  -14.4172    0.0000 C   0  0
   28.1915  -16.4952    0.0000 O   0  0
   28.1906  -17.9306    0.0000 C   0  0
   25.7845  -12.3213    0.0000 O   0  0
   26.9802  -11.6304    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 19 25  1  0
 13 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C14944

> <Synonyms>
2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(3,5-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1cc(OC)cc(c1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
10689

> <Molecular_Formula>
C21H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.13147

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   31.0818  -20.5830    0.0000 C   0  0  1  0  0  0
   29.9031  -21.2599    0.0000 C   0  0  1  0  0  0
   31.0875  -19.2296    0.0000 C   0  0  2  0  0  0
   33.4911  -20.6123    0.0000 C   0  0
   28.7305  -20.5655    0.0000 C   0  0  1  0  0  0
   29.9031  -22.6192    0.0000 C   0  0
   29.9266  -18.5411    0.0000 C   0  0
   32.2718  -18.5644    0.0000 C   0  0  2  0  0  0
   31.0818  -17.8701    0.0000 C   0  0
   33.4388  -19.2585    0.0000 C   0  0  1  0  0  0
   27.5462  -21.2483    0.0000 C   0  0
   28.6721  -19.2118    0.0000 C   0  0
   28.7188  -23.2901    0.0000 C   0  0
   32.2661  -17.1992    0.0000 O   0  0
   27.6104  -22.6075    0.0000 C   0  0
   26.3677  -20.5655    0.0000 C   0  0
   26.3677  -23.2843    0.0000 C   0  0
   25.1949  -21.2483    0.0000 C   0  0
   25.1888  -22.6075    0.0000 C   0  0
   24.0047  -23.2843    0.0000 O   0  0
   34.1795  -18.0108    0.0000 O   0  0
   22.7830  -22.5311    0.0000 C   0  0
   34.7880  -19.6201    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  2  0
 10 21  1  1
 20 22  1  0
 10 23  1  6
M  END
> <Source_Id>
C14945

> <Synonyms>
3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol

> <Canonical_Smiles>
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@](C)(O)[C@@H]4O)C1

> <MMDid>
10690

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.5206  -16.1905    0.0000 C   0  0  2  0  0  0
   20.2949  -16.8966    0.0000 C   0  0  2  0  0  0
   22.7227  -16.8966    0.0000 C   0  0  2  0  0  0
   21.5206  -14.7899    0.0000 C   0  0
   20.2949  -18.3147    0.0000 C   0  0
   19.0811  -16.1905    0.0000 C   0  0
   20.2949  -15.5777    0.0000 C   0  0
   23.9307  -16.2137    0.0000 C   0  0  1  0  0  0
   22.7227  -18.3147    0.0000 C   0  0
   22.7227  -14.1246    0.0000 C   0  0
   21.5206  -19.0150    0.0000 C   0  0
   19.0811  -19.0150    0.0000 C   0  0
   17.8731  -16.8966    0.0000 C   0  0
   23.9307  -14.8424    0.0000 C   0  0  2  0  0  0
   25.1447  -16.9200    0.0000 C   0  0  2  0  0  0
   17.8731  -18.3147    0.0000 C   0  0
   25.1330  -14.1421    0.0000 O   0  0
   23.9307  -13.4010    0.0000 C   0  0
   26.3527  -16.2430    0.0000 C   0  0
   16.6826  -19.0209    0.0000 O   0  0
   26.3527  -14.8424    0.0000 C   0  0
   27.5606  -14.1421    0.0000 O   0  0
   25.1334  -18.3400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  8  3  1  1
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  8 14  1  0
  8 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 21 22  2  0
  9 11  1  0
 10 14  1  0
 13 16  1  0
 19 21  1  0
 15 23  1  6
M  END
> <Source_Id>
C14946

> <Synonyms>
1-Dehydro-15alpha-hydroxytestololactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Dehydro-15alpha-hydroxytestololactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1[C@@H](O)CC(=O)O2

> <MMDid>
10691

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.9021  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0  2  0  0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.8498  -15.2331    0.0000 C   0  0
   20.9436  -17.2273    0.0000 C   0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0
   25.6744  -13.1690    0.0000 O   0  0
   20.9378  -18.5897    0.0000 C   0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5170  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0
   17.3940  -19.2680    0.0000 O   0  0
   26.8995  -12.4549    0.0000 C   0  0
   28.1022  -13.1429    0.0000 C   0  0
   26.8937  -11.0601    0.0000 O   0  0
   27.0801  -14.5373    0.0000 C   0  0
   27.7924  -15.7710    0.0000 C   0  0
   29.1898  -15.7709    0.0000 C   0  0
   16.1515  -18.5432    0.0000 C   0  0
   14.9471  -19.2315    0.0000 C   0  0
   16.1578  -17.1501    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 14 21  1  0
 21 22  1  0
 21 23  2  0
  8 24  1  6
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C14947

> <Synonyms>
17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate

> <Canonical_Smiles>
CCC[C@@]1(CC[C@H]2[C@@H]3CCc4cc(OC(=O)C)ccc4[C@H]3CC[C@]12C)OC(=O)C

> <MMDid>
10692

> <Molecular_Formula>
C25H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.24571

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   20.9169  -16.1646    0.0000 C   0  0
   20.9169  -17.5638    0.0000 C   0  0
   22.1286  -18.2634    0.0000 C   0  0
   23.3405  -17.5638    0.0000 C   0  0
   23.3405  -16.1646    0.0000 C   0  0
   22.1286  -15.4650    0.0000 O   0  0
   19.7052  -15.4650    0.0000 C   0  0
   18.4933  -16.1646    0.0000 C   0  0
   18.4933  -17.5638    0.0000 C   0  0
   19.7052  -18.2634    0.0000 C   0  0
   24.5709  -15.4540    0.0000 C   0  0
   25.7753  -16.1493    0.0000 C   0  0
   26.9870  -15.4496    0.0000 C   0  0
   26.9870  -14.0504    0.0000 C   0  0
   25.7825  -13.3551    0.0000 C   0  0
   24.5708  -14.0548    0.0000 C   0  0
   22.1286  -19.6625    0.0000 O   0  0
   19.7052  -14.0660    0.0000 O   0  0
   17.2629  -15.4540    0.0000 O   0  0
   17.2629  -18.2745    0.0000 O   0  0
   19.7052  -19.6625    0.0000 O   0  0
   20.9338  -13.3566    0.0000 C   0  0
   16.0584  -17.5791    0.0000 C   0  0
   18.5103  -20.3525    0.0000 C   0  0
   17.2632  -14.0659    0.0000 C   0  0
   28.2151  -13.3407    0.0000 O   0  0
   29.4365  -14.0451    0.0000 C   0  0
   30.6622  -13.3361    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 19 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source_Id>
C14948

> <Synonyms>
2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
CCOc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
10693

> <Molecular_Formula>
C21H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.136555

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   18.4486  -17.4853    0.0000 C   0  0
   18.4486  -18.8835    0.0000 C   0  0
   19.6594  -19.5826    0.0000 C   0  0
   20.8704  -18.8835    0.0000 C   0  0
   20.8704  -17.4853    0.0000 C   0  0
   19.6594  -16.7861    0.0000 C   0  0
   22.0813  -19.5826    0.0000 C   0  0
   23.2921  -18.8835    0.0000 O   0  0
   23.2921  -17.4853    0.0000 C   0  0
   22.0813  -16.7861    0.0000 C   0  0
   24.5032  -16.7861    0.0000 C   0  0
   24.5032  -15.3879    0.0000 C   0  0
   23.2921  -14.6888    0.0000 C   0  0
   22.0813  -15.3879    0.0000 C   0  0
   22.0813  -20.9808    0.0000 O   0  0
   25.7080  -14.6924    0.0000 N   0  0
   26.9101  -15.3866    0.0000 C   0  0
   28.0942  -14.7030    0.0000 C   0  0
   29.2870  -15.3920    0.0000 C   0  0
   30.4996  -14.6922    0.0000 C   0  0
   30.4998  -13.2922    0.0000 C   0  0
   29.3070  -12.6032    0.0000 C   0  0
   28.0944  -13.3030    0.0000 C   0  0
   26.8626  -12.5914    0.0000 Cl  0  0
   29.2870  -16.7997    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 23 24  1  0
 19 25  1  0
M  END
> <Source_Id>
C14949

> <Synonyms>
3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one

> <Canonical_Smiles>
Clc1cccc(Cl)c1\C=N\c2ccc3c(OC(=O)c4ccccc34)c2

> <MMDid>
10694

> <Molecular_Formula>
C20H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.01668442

$$$$

  SciTegic01210910582D

 25 28  0  0  0  0            999 V2000
   16.1149  -16.8992    0.0000 C   0  0
   16.1149  -18.3009    0.0000 C   0  0
   17.3287  -19.0018    0.0000 C   0  0
   18.5428  -18.3009    0.0000 C   0  0
   18.5428  -16.8992    0.0000 C   0  0
   17.3287  -16.1982    0.0000 C   0  0
   19.7567  -19.0018    0.0000 C   0  0
   20.9706  -18.3009    0.0000 O   0  0
   20.9706  -16.8992    0.0000 C   0  0
   19.7567  -16.1982    0.0000 C   0  0
   22.1847  -16.1982    0.0000 C   0  0
   22.1847  -14.7965    0.0000 C   0  0
   20.9706  -14.0957    0.0000 C   0  0
   19.7567  -14.7965    0.0000 C   0  0
   19.7567  -20.4035    0.0000 O   0  0
   23.3925  -14.0993    0.0000 N   0  0
   24.5976  -14.7952    0.0000 C   0  0
   25.7847  -14.1099    0.0000 C   0  0
   26.9805  -14.8006    0.0000 C   0  0
   28.1962  -14.0991    0.0000 C   0  0
   28.1964  -12.6956    0.0000 C   0  0
   27.0006  -12.0048    0.0000 C   0  0
   25.7849  -12.7064    0.0000 C   0  0
   24.5691  -12.0040    0.0000 Cl  0  0
   29.4303  -11.9838    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 23 24  1  0
 21 25  1  0
M  END
> <Source_Id>
C14950

> <Synonyms>
3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one

> <Canonical_Smiles>
Clc1ccc(\C=N\c2ccc3c(OC(=O)c4ccccc34)c2)c(Cl)c1

> <MMDid>
10695

> <Molecular_Formula>
C20H11Cl2NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.01668442

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   15.4884  -16.9029    0.0000 C   0  0
   15.4884  -18.3049    0.0000 C   0  0
   16.7025  -19.0060    0.0000 C   0  0
   17.9169  -18.3049    0.0000 C   0  0
   17.9169  -16.9029    0.0000 C   0  0
   16.7025  -16.2018    0.0000 C   0  0
   19.1310  -19.0060    0.0000 C   0  0
   20.3452  -18.3049    0.0000 O   0  0
   20.3452  -16.9029    0.0000 C   0  0
   19.1310  -16.2018    0.0000 C   0  0
   21.5596  -16.2018    0.0000 C   0  0
   21.5596  -14.7997    0.0000 C   0  0
   20.3452  -14.0988    0.0000 C   0  0
   19.1310  -14.7997    0.0000 C   0  0
   19.1310  -20.4080    0.0000 O   0  0
   22.7676  -14.1024    0.0000 N   0  0
   23.9730  -14.7984    0.0000 C   0  0
   25.1604  -14.1130    0.0000 C   0  0
   26.3564  -14.8038    0.0000 C   0  0
   27.5724  -14.1022    0.0000 C   0  0
   27.5726  -12.6984    0.0000 C   0  0
   26.3765  -12.0074    0.0000 C   0  0
   25.1606  -12.7092    0.0000 C   0  0
   23.9445  -12.0066    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C14951

> <Synonyms>
3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one

> <Canonical_Smiles>
Clc1ccccc1\C=N\c2ccc3c(OC(=O)c4ccccc34)c2

> <MMDid>
10696

> <Molecular_Formula>
C20H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.05565671

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   15.4884  -16.9029    0.0000 C   0  0
   15.4884  -18.3049    0.0000 C   0  0
   16.7025  -19.0060    0.0000 C   0  0
   17.9169  -18.3049    0.0000 C   0  0
   17.9169  -16.9029    0.0000 C   0  0
   16.7025  -16.2018    0.0000 C   0  0
   19.1310  -19.0060    0.0000 C   0  0
   20.3452  -18.3049    0.0000 O   0  0
   20.3452  -16.9029    0.0000 C   0  0
   19.1310  -16.2018    0.0000 C   0  0
   21.5596  -16.2018    0.0000 C   0  0
   21.5596  -14.7997    0.0000 C   0  0
   20.3452  -14.0988    0.0000 C   0  0
   19.1310  -14.7997    0.0000 C   0  0
   19.1310  -20.4080    0.0000 O   0  0
   22.7676  -14.1024    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
M  END
> <Source_Id>
C14952

> <Synonyms>
3-Amino-6H-dibenzo[b,d]pyran-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Amino-6H-dibenzo[b,d]pyran-6-one

> <Canonical_Smiles>
Nc1ccc2c(OC(=O)c3ccccc23)c1

> <MMDid>
10697

> <Molecular_Formula>
C13H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.063329

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   20.3427  -16.1533    0.0000 C   0  0
   20.3427  -17.5515    0.0000 C   0  0
   21.5535  -18.2506    0.0000 C   0  0
   22.7646  -17.5515    0.0000 C   0  0
   22.7646  -16.1533    0.0000 C   0  0
   21.5535  -15.4542    0.0000 O   0  0
   19.1318  -15.4542    0.0000 C   0  0
   17.9207  -16.1533    0.0000 C   0  0
   17.9207  -17.5515    0.0000 C   0  0
   19.1318  -18.2506    0.0000 C   0  0
   23.9941  -15.4432    0.0000 C   0  0
   25.1977  -16.1380    0.0000 C   0  0
   26.4084  -15.4388    0.0000 C   0  0
   26.4084  -14.0405    0.0000 C   0  0
   25.2049  -13.3457    0.0000 C   0  0
   23.9940  -14.0449    0.0000 C   0  0
   27.6248  -13.3380    0.0000 O   0  0
   21.5535  -19.6487    0.0000 O   0  0
   19.1318  -14.0561    0.0000 O   0  0
   16.6912  -15.4432    0.0000 O   0  0
   16.6912  -18.2617    0.0000 O   0  0
   19.1318  -19.6487    0.0000 O   0  0
   20.3595  -13.3472    0.0000 C   0  0
   15.4875  -17.5668    0.0000 C   0  0
   17.9377  -20.3383    0.0000 C   0  0
   16.6915  -14.0560    0.0000 C   0  0
   27.6096  -16.1325    0.0000 O   0  0
   28.8598  -14.0504    0.0000 C   0  0
   27.6087  -17.5667    0.0000 C   0  0
   25.2047  -11.9700    0.0000 O   0  0
   26.4135  -11.2719    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 20 26  1  0
 13 27  1  0
 17 28  1  0
 27 29  1  0
 15 30  1  0
 30 31  1  0
M  END
> <Source_Id>
C14953

> <Synonyms>
2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4- one

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <MMDid>
10698

> <Molecular_Formula>
C22H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.142035

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   24.4575  -16.6328    0.0000 C   0  0  2  0  0  0
   23.2917  -15.9648    0.0000 C   0  0  1  0  0  0
   25.6297  -15.9526    0.0000 C   0  0  1  0  0  0
   24.4391  -18.0295    0.0000 C   0  0
   22.1318  -16.6450    0.0000 C   0  0  2  0  0  0
   23.2795  -14.6105    0.0000 C   0  0
   25.6356  -14.5984    0.0000 C   0  0  2  0  0  0
   27.9737  -15.9586    0.0000 C   0  0
   23.2977  -18.6489    0.0000 C   0  0
   22.1318  -17.9809    0.0000 C   0  0
   20.9901  -15.9891    0.0000 C   0  0
   22.1136  -15.0173    0.0000 C   0  0
   24.4515  -13.9304    0.0000 C   0  0
   26.8077  -13.9244    0.0000 C   0  0  2  0  0  0
   25.6355  -12.9863    0.0000 C   0  0
   27.9737  -14.6105    0.0000 C   0  0
   20.9718  -18.6550    0.0000 C   0  0
   19.8303  -16.6450    0.0000 C   0  0
   19.8303  -17.9809    0.0000 C   0  0  2  0  0  0
   18.5952  -18.6859    0.0000 O   0  0
   26.8147  -12.5300    0.0000 O   0  0
   28.1600  -13.5620    0.0000 C   0  0
   17.4066  -17.9917    0.0000 C   0  0
   16.2091  -18.6752    0.0000 C   0  0
   17.4136  -16.5901    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 14 22  1  6
 20 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C14954

> <Synonyms>
17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3C=CC2=C1

> <MMDid>
10699

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   25.1052  -17.6251    0.0000 C   0  0  1  0  0  0
   23.9279  -18.3012    0.0000 C   0  0  1  0  0  0
   25.1110  -16.2730    0.0000 C   0  0  2  0  0  0
   27.5119  -17.6542    0.0000 C   0  0
   22.7564  -17.6075    0.0000 C   0  0  1  0  0  0
   23.9279  -19.6590    0.0000 C   0  0
   23.9512  -15.5852    0.0000 C   0  0
   26.2940  -15.6086    0.0000 C   0  0  2  0  0  0
   25.1052  -14.9150    0.0000 C   0  0
   27.4598  -16.3020    0.0000 C   0  0
   21.5734  -18.2895    0.0000 C   0  0
   22.7681  -16.2554    0.0000 C   0  0
   22.7447  -20.3293    0.0000 C   0  0
   26.2883  -14.2448    0.0000 S   0  0
   21.5676  -19.6474    0.0000 C   0  0
   20.3961  -17.6075    0.0000 C   0  0
   20.3961  -20.3234    0.0000 C   0  0
   19.1549  -18.2895    0.0000 C   0  0
   19.1488  -19.6474    0.0000 C   0  0
   18.0357  -20.3234    0.0000 O   0  0
   27.5092  -13.5331    0.0000 C   0  0
   28.7080  -14.2187    0.0000 C   0  0
   27.5034  -12.1430    0.0000 O   0  0
   16.7973  -19.6010    0.0000 C   0  0
   15.5970  -20.2870    0.0000 C   0  0
   16.8036  -18.2126    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 14 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C14955

> <Synonyms>
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate

> <Canonical_Smiles>
CC(=O)Oc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)SC(=O)C

> <MMDid>
10700

> <Molecular_Formula>
C22H28O3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.175916

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0  1  0  0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  2  0
 19 21  1  6
 18 22  1  6
M  END
> <Source_Id>
C14956

> <Synonyms>
3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one
 2alpha-Methylandrosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)C[C@@H]1O

> <MMDid>
10701

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.9021  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.8498  -15.2331    0.0000 C   0  0
   20.9436  -17.2273    0.0000 C   0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0  2  0  0  0
   25.6744  -13.1690    0.0000 O   0  0
   20.9378  -18.5897    0.0000 C   0  0  2  0  0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5170  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0  2  0  0  0
   17.3940  -19.2680    0.0000 O   0  0
   16.1515  -18.5432    0.0000 C   0  0
   14.9471  -19.2315    0.0000 C   0  0
   16.1578  -17.1501    0.0000 O   0  0
   22.1123  -20.6500    0.0000 Cl  0  0
   20.9378  -19.9897    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  8 14  2  0
 11 15  1  0
 11 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  1
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  1
 15 25  1  1
M  END
> <Source_Id>
C14957

> <Synonyms>
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one

> <Canonical_Smiles>
CC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3C[C@@H](Cl)[C@]2(C)C1

> <MMDid>
10702

> <Molecular_Formula>
C21H29ClO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18052271

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.3119  -17.0055    0.0000 C   0  0  2  0  0  0
   22.1151  -16.3197    0.0000 C   0  0  1  0  0  0
   24.5153  -16.3072    0.0000 C   0  0  1  0  0  0
   23.2930  -18.4394    0.0000 C   0  0
   20.9243  -17.0181    0.0000 C   0  0  2  0  0  0
   22.1026  -14.9294    0.0000 C   0  0
   24.5214  -14.9170    0.0000 C   0  0  2  0  0  0
   26.9217  -16.3134    0.0000 C   0  0
   22.1212  -19.0753    0.0000 C   0  0
   20.9243  -18.3895    0.0000 C   0  0
   19.7522  -16.3447    0.0000 C   0  0
   20.9056  -15.3470    0.0000 C   0  0
   23.3058  -14.2312    0.0000 C   0  0
   25.7247  -14.2250    0.0000 N   0  0
   24.5213  -13.2620    0.0000 C   0  0
   26.9217  -14.9294    0.0000 C   0  0
   19.7334  -19.0816    0.0000 C   0  0
   18.5616  -17.0181    0.0000 C   0  0
   18.5616  -18.3895    0.0000 C   0  0  2  0  0  0
   25.6969  -17.0208    0.0000 C   0  0
   17.2936  -19.1133    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
  8 20  1  0
  3 20  1  1
 19 21  1  1
M  END
> <Source_Id>
C14958

> <Synonyms>
17a-Aza-D-homoandrost-5-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17a-Aza-D-homoandrost-5-en-3beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCCN2

> <MMDid>
10703

> <Molecular_Formula>
C19H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.240564

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.9021  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.8498  -15.2331    0.0000 C   0  0
   20.9436  -17.2273    0.0000 C   0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0
   20.9378  -18.5897    0.0000 C   0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5170  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0
   17.3940  -19.2680    0.0000 O   0  0
   16.1515  -18.5432    0.0000 C   0  0
   14.9471  -19.2315    0.0000 C   0  0
   16.1578  -17.1501    0.0000 O   0  0
   13.7703  -18.5452    0.0000 C   0  0
   12.5548  -19.2399    0.0000 C   0  0
   12.5487  -20.6399    0.0000 C   0  0
   13.7254  -21.3262    0.0000 C   0  0
   15.0109  -20.6315    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  7 12  1  0
  8 10  2  0
 13 14  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 27  1  0
M  END
> <Source_Id>
C14959

> <Synonyms>
Estra-1,3,5(10),16-tetraen-3-ol benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10),16-tetraen-3-ol benzoate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC=C2

> <MMDid>
10704

> <Molecular_Formula>
C25H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.19328

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0  2  0  0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  1  0  0  0
   20.3756  -19.2987    0.0000 S   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   19.2448  -14.5600    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 10 20  1  6
 19 21  1  6
 14 22  1  1
 11 23  1  6
M  END
> <Source_Id>
C14960

> <Synonyms>
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10705

> <Molecular_Formula>
C19H32O2S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.184372

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0  1  0  0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 O   0  0
   27.4500  -13.9090    0.0000 C   0  0
   28.6612  -14.6146    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  2  0
 19 21  1  1
 16 22  1  1
 22 23  1  0
M  END
> <Source_Id>
C14961

> <Synonyms>
3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@H](CO)C4=O

> <MMDid>
10706

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0  1  0  0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  1  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   23.4543  -14.2518    0.0000 C   0  0
   25.9312  -14.6484    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  2  0
 14 18  1  6
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
 19 21  2  0
  7 22  1  1
 14 23  1  1
M  END
> <Source_Id>
C14962

> <Synonyms>
17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10707

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 29 31  0  0  0  0            999 V2000
   20.3427  -16.1533    0.0000 C   0  0
   20.3427  -17.5515    0.0000 C   0  0
   21.5535  -18.2506    0.0000 C   0  0
   22.7646  -17.5515    0.0000 C   0  0
   22.7646  -16.1533    0.0000 C   0  0
   21.5535  -15.4542    0.0000 O   0  0
   19.1318  -15.4542    0.0000 C   0  0
   17.9207  -16.1533    0.0000 C   0  0
   17.9207  -17.5515    0.0000 C   0  0
   19.1318  -18.2506    0.0000 C   0  0
   23.9941  -15.4432    0.0000 C   0  0
   25.1977  -16.1380    0.0000 C   0  0
   26.4084  -15.4388    0.0000 C   0  0
   26.4084  -14.0405    0.0000 C   0  0
   25.2049  -13.3457    0.0000 C   0  0
   23.9940  -14.0449    0.0000 C   0  0
   27.6248  -13.3380    0.0000 O   0  0
   21.5535  -19.6487    0.0000 O   0  0
   19.1318  -14.0561    0.0000 O   0  0
   16.6912  -15.4432    0.0000 O   0  0
   16.6912  -18.2617    0.0000 O   0  0
   19.1318  -19.6487    0.0000 O   0  0
   20.3595  -13.3472    0.0000 C   0  0
   15.4875  -17.5668    0.0000 C   0  0
   17.9377  -20.3383    0.0000 C   0  0
   16.6915  -14.0560    0.0000 C   0  0
   28.8598  -14.0504    0.0000 C   0  0
   30.0487  -13.3636    0.0000 C   0  0
   28.8606  -15.4698    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 20 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C14963

> <Synonyms>
2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1c(OC)c(OC)c2C(=O)C=C(Oc2c1OC)c3ccc(OC(=O)C)cc3

> <MMDid>
10708

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0  1  0  0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0  1  0  0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.0521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -12.4345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   23.3486  -12.3357    0.0000 O   0  0
   20.0053  -14.9667    0.0000 O   0  0
   22.3354  -13.6167    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  6
 13 25  1  6
M  END
> <Source_Id>
C14964

> <Synonyms>
11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]4CC[C@H](C(=O)C)[C@@]14C

> <MMDid>
10709

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   12.9500  -13.7900    0.0000 C   0  0
   12.9500  -15.1900    0.0000 C   0  0
   14.1400  -15.8900    0.0000 C   0  0
   15.3300  -15.1900    0.0000 C   0  0
   15.3300  -13.7900    0.0000 C   0  0
   14.1400  -13.0900    0.0000 C   0  0
   16.5200  -15.8900    0.0000 C   0  0
   17.7800  -15.1900    0.0000 O   0  0
   17.7800  -13.7900    0.0000 C   0  0
   16.5200  -13.0900    0.0000 C   0  0
   18.9700  -13.0900    0.0000 C   0  0
   18.9700  -11.6900    0.0000 C   0  0
   17.7800  -10.9900    0.0000 C   0  0
   16.5200  -11.6900    0.0000 C   0  0
   16.5200  -17.2900    0.0000 O   0  0
   20.1853  -10.9949    0.0000 N   0  0
   21.3737  -11.6877    0.0000 S   0  0
   22.5862  -12.3877    0.0000 C   0  0
   20.6737  -12.9002    0.0000 O   0  0
   22.0737  -10.4753    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source_Id>
C14965

> <Synonyms>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide

> <Canonical_Smiles>
CS(=O)(=O)Nc1ccc2c(OC(=O)c3ccccc23)c1

> <MMDid>
10710

> <Molecular_Formula>
C14H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.04088

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -13.1963    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 N   0  0
   26.2771  -11.8381    0.0000 C   0  0
   27.4622  -12.5304    0.0000 C   0  0
   23.8523  -11.8219    0.0000 C   0  0
   22.6464  -12.5102    0.0000 C   0  0
   28.6615  -11.8460    0.0000 O   0  0
   21.4711  -11.8239    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C14966

> <Synonyms>
17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCO)CCO

> <MMDid>
10711

> <Molecular_Formula>
C23H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.292994

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   19.1441  -16.5507    0.0000 C   0  0
   19.1441  -17.9478    0.0000 C   0  0
   20.3540  -18.6464    0.0000 C   0  0
   21.5641  -17.9478    0.0000 C   0  0
   21.5641  -16.5507    0.0000 C   0  0
   20.3540  -15.8521    0.0000 C   0  0
   22.7927  -15.8411    0.0000 C   0  0
   23.9955  -16.5354    0.0000 C   0  0
   22.7924  -14.4550    0.0000 C   0  0
   23.9959  -17.9474    0.0000 C   0  0
   25.2061  -18.6457    0.0000 C   0  0
   26.4160  -17.9467    0.0000 C   0  0
   26.4155  -16.5346    0.0000 C   0  0
   25.2053  -15.8364    0.0000 C   0  0
   17.9341  -18.6464    0.0000 Cl  0  0
   22.7705  -18.6549    0.0000 Cl  0  0
   24.0028  -13.7557    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  2 15  1  0
 10 16  1  0
  9 17  1  0
M  END
> <Source_Id>
C14967

> <Synonyms>
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene

> <Canonical_Smiles>
Clc1ccc(cc1)\C(=C\Br)\c2ccccc2Cl

> <MMDid>
10712

> <Molecular_Formula>
C14H9BrCl2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.92646802

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 C   0  0
   15.4421  -18.9810    0.0000 C   0  0
   14.4950  -20.0225    0.0000 C   0  0
   15.1928  -21.2452    0.0000 C   0  0
   16.5713  -20.9593    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
M  END
> <Source_Id>
C14968

> <Synonyms>
3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=C5C=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10713

> <Molecular_Formula>
C26H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.260965

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   20.9123  -15.4558    0.0000 C   0  0
   20.9123  -16.8545    0.0000 C   0  0
   22.1236  -17.5539    0.0000 C   0  0
   23.3351  -16.8545    0.0000 C   0  0
   23.3351  -15.4558    0.0000 C   0  0
   22.1236  -14.7564    0.0000 O   0  0
   19.7010  -14.7564    0.0000 C   0  0
   18.4895  -15.4558    0.0000 C   0  0
   18.4895  -16.8545    0.0000 C   0  0
   19.7010  -17.5539    0.0000 C   0  0
   24.5651  -14.7454    0.0000 C   0  0
   25.7692  -15.4405    0.0000 C   0  0
   26.9804  -14.7410    0.0000 C   0  0
   26.9804  -13.3422    0.0000 C   0  0
   25.7763  -12.6471    0.0000 C   0  0
   24.5650  -13.3466    0.0000 C   0  0
   28.1973  -12.6394    0.0000 O   0  0
   22.1236  -18.9525    0.0000 O   0  0
   17.2595  -14.7454    0.0000 O   0  0
   17.2595  -17.5649    0.0000 O   0  0
   19.7010  -18.9525    0.0000 O   0  0
   18.5064  -19.6423    0.0000 C   0  0
   17.2598  -13.3577    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 21 22  1  0
 19 23  1  0
M  END
> <Source_Id>
C14969

> <Synonyms>
2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one
 4',6-Dihydroxy-5,7-dimethoxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one

> <Canonical_Smiles>
COc1cc2OC(CC(=O)c2c(OC)c1O)c3ccc(O)cc3

> <MMDid>
10714

> <Molecular_Formula>
C17H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.09469

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
   15.6417  -16.6318    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 18 22  1  6
 22 23  1  0
M  END
> <Source_Id>
C14970

> <Synonyms>
2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10715

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   17.3132  -16.1248    0.0000 C   0  0
   17.3132  -17.5273    0.0000 C   0  0
   18.5054  -18.2285    0.0000 C   0  0
   19.6975  -17.5273    0.0000 C   0  0
   19.6975  -16.1248    0.0000 C   0  0
   18.5054  -15.4235    0.0000 C   0  0
   20.8897  -18.2285    0.0000 C   0  0
   22.1519  -17.5273    0.0000 O   0  0
   22.1519  -16.1248    0.0000 C   0  0
   20.8897  -15.4235    0.0000 C   0  0
   23.3441  -15.4235    0.0000 C   0  0
   23.3441  -14.0210    0.0000 C   0  0
   22.1519  -13.3197    0.0000 C   0  0
   20.8897  -14.0210    0.0000 C   0  0
   20.8897  -19.6310    0.0000 O   0  0
   24.5615  -13.3246    0.0000 N   0  0
   25.7666  -14.0268    0.0000 C   0  0
   26.9882  -13.3281    0.0000 C   0  0
   25.7609  -15.4000    0.0000 O   0  0
   28.2086  -14.0398    0.0000 F   0  0
   26.9936  -11.9002    0.0000 F   0  0
   28.2396  -12.6126    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
M  END
> <Source_Id>
C14971

> <Synonyms>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide

> <Canonical_Smiles>
FC(F)(F)C(=O)Nc1ccc2c(OC(=O)c3ccccc23)c1

> <MMDid>
10716

> <Molecular_Formula>
C15H8F3NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.0456286

$$$$

  SciTegic01210910582D

 19 22  0  0  1  0            999 V2000
   30.5432  -20.2933    0.0000 C   0  0  1  0  0  0
   29.3705  -20.9668    0.0000 C   0  0  1  0  0  0
   30.5491  -18.9465    0.0000 C   0  0  2  0  0  0
   32.8709  -20.3226    0.0000 C   0  0
   28.2036  -20.2760    0.0000 C   0  0  1  0  0  0
   29.3705  -22.3196    0.0000 C   0  0
   29.3937  -18.2612    0.0000 C   0  0
   31.7278  -18.2845    0.0000 C   0  0
   30.5432  -17.5936    0.0000 C   0  0
   32.8890  -18.9753    0.0000 C   0  0
   27.0250  -20.9553    0.0000 C   0  0
   28.2154  -18.9288    0.0000 C   0  0
   28.1918  -22.9874    0.0000 C   0  0
   27.0192  -22.3080    0.0000 C   0  0
   25.8521  -20.2760    0.0000 C   0  0
   25.8521  -22.9815    0.0000 C   0  0
   24.6157  -20.9553    0.0000 C   0  0
   24.6095  -22.3080    0.0000 C   0  0
   31.6756  -16.8705    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
M  END
> <Source_Id>
C14972

> <Synonyms>
3-Deoxyestrone
 Adopron
 Estra-1,3,5(10)-trien-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Deoxyestrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CCC2=O

> <MMDid>
10717

> <Molecular_Formula>
C18H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.167065

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0  1  0  0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   23.8941  -18.7571    0.0000 S   0  0
   25.1003  -18.0918    0.0000 C   0  0
   26.3058  -18.8199    0.0000 C   0  0
   27.5383  -18.1403    0.0000 C   0  0
   25.1277  -16.6600    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  4 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
M  END
> <Source_Id>
C14973

> <Synonyms>
17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate
 S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate

> <Canonical_Smiles>
CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13

> <MMDid>
10718

> <Molecular_Formula>
C22H32O3S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.207216

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.9021  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0  2  0  0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.8498  -15.2331    0.0000 C   0  0  1  0  0  0
   20.9436  -17.2273    0.0000 C   0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0
   25.6744  -13.1690    0.0000 O   0  0
   20.9378  -18.5897    0.0000 C   0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5170  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0
   17.3940  -19.2680    0.0000 O   0  0
   27.9931  -14.2314    0.0000 O   0  0
   28.2020  -15.5955    0.0000 C   0  0
   26.8995  -12.4549    0.0000 C   0  0
   28.1022  -13.1429    0.0000 C   0  0
   26.8937  -11.0601    0.0000 O   0  0
   16.1515  -18.5432    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 10 21  1  1
 10 22  1  6
 14 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
M  END
> <Source_Id>
C14974

> <Synonyms>
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C[C@](C)(O)[C@@H]4OC(=O)C)[C@@H]3CCc2c1

> <MMDid>
10719

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 O   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   25.0306  -16.6477    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  8 20  1  0
  3 20  1  1
 19 21  1  1
M  END
> <Source_Id>
C14975

> <Synonyms>
D-Homo-17a-oxa-5alpha-androstan-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Homo-17a-oxa-5alpha-androstan-3beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCCO2

> <MMDid>
10720

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0  2  0  0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0  1  0  0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4530  -14.2800    0.0000 C   0  0
   24.4719  -17.6302    0.0000 C   0  0
   20.0053  -14.9667    0.0000 O   0  0
   16.7254  -19.5600    0.0000 O   0  0
   26.9026  -13.8598    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  2  0
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  8 22  1  0
  3 22  1  1
  6 23  2  0
 19 24  1  6
 20 25  1  0
M  END
> <Source_Id>
C14976

> <Synonyms>
3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CCC\C(=C/CO)\[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
10721

> <Molecular_Formula>
C22H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.250795

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
   15.6417  -16.6318    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 18 22  1  6
 22 23  1  0
 14 24  1  6
M  END
> <Source_Id>
C14977

> <Synonyms>
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10722

> <Molecular_Formula>
C21H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.266445

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
   15.6417  -16.6318    0.0000 O   0  0
   14.4219  -15.9195    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 18 22  1  6
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C14978

> <Synonyms>
17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one

> <Canonical_Smiles>
COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O

> <MMDid>
10723

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.7591  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 C   0  0
   15.5913  -18.1201    0.0000 C   0  0
   14.6656  -19.1378    0.0000 C   0  0
   15.3475  -20.3326    0.0000 C   0  0
   16.6946  -20.0533    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
M  END
> <Source_Id>
C14979

> <Synonyms>
3beta-Cyclopentyl-5alpha-androstan-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Cyclopentyl-5alpha-androstan-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)C5CCCC5)[C@@H]1CC[C@@H]2O

> <MMDid>
10724

> <Molecular_Formula>
C24H40O

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.307915

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0  2  0  0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 O   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   25.0306  -16.6477    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   27.4500  -13.9090    0.0000 O   0  0
   27.4564  -16.6704    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  8 20  1  0
  3 20  1  1
 19 21  2  0
 16 22  2  0
  8 23  1  1
M  END
> <Source_Id>
C14980

> <Synonyms>
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O

> <MMDid>
10725

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0  2  0  0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0  2  0  0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  1  1
M  END
> <Source_Id>
C14981

> <Synonyms>
3beta-Fluoro-5beta-pregnan-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Fluoro-5beta-pregnan-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10726

> <Molecular_Formula>
C21H33FO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.2515432

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0  2  0  0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   21.5321  -20.0197    0.0000 C   0  0
   26.4100  -13.5620    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
  9 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C14982

> <Synonyms>
6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]4(C)CC[C@H](O)C[C@H]14

> <MMDid>
10727

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0  2  0  0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 O   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   25.0306  -16.6477    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   27.4500  -13.9090    0.0000 O   0  0
   21.5321  -20.0197    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  8 20  1  0
  3 20  1  1
 19 21  2  0
 16 22  2  0
  9 23  1  1
M  END
> <Source_Id>
C14983

> <Synonyms>
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
10728

> <Molecular_Formula>
C19H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.18311

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   14.5600  -16.8000    0.0000 C   0  0  2  0  0  0
   13.4400  -16.1700    0.0000 C   0  0  1  0  0  0
   15.6800  -16.1700    0.0000 C   0  0  1  0  0  0
   14.5600  -18.0600    0.0000 C   0  0
   12.3900  -16.8000    0.0000 C   0  0  2  0  0  0
   13.4400  -14.9100    0.0000 C   0  0
   15.6800  -14.9100    0.0000 C   0  0  2  0  0  0
   17.9200  -16.1700    0.0000 C   0  0
   13.4400  -18.6900    0.0000 C   0  0
   12.3900  -18.0600    0.0000 C   0  0  2  0  0  0
   11.2700  -16.1700    0.0000 C   0  0
   14.5600  -14.2800    0.0000 C   0  0
   16.8000  -14.2100    0.0000 C   0  0  1  0  0  0
   17.9200  -14.9100    0.0000 C   0  0
   11.2700  -18.7600    0.0000 C   0  0
   10.1500  -16.8000    0.0000 C   0  0
   10.1500  -18.0600    0.0000 C   0  0
   14.9100  -13.5800    0.0000 C   0  0
    8.9600  -18.7600    0.0000 O   0  0
   16.0300  -12.0400    0.0000 C   0  0
   15.6100  -13.3700    0.0000 C   0  0
   17.8500  -13.3700    0.0000 O   0  0
   17.4300  -12.0400    0.0000 C   0  0
   18.2576  -10.9108    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  6
 11 16  1  0
 15 17  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 17  1  0
  7 18  1  1
 17 19  2  0
 20 21  1  0
 13 21  1  6
 13 22  1  1
 22 23  1  0
 20 23  1  0
 23 24  2  0
M  END
> <Source_Id>
C14984

> <Synonyms>
17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@]25CCC(=O)O5

> <MMDid>
10729

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   19.7110  -15.4520    0.0000 C   0  0
   19.7110  -16.8500    0.0000 C   0  0
   20.9217  -17.5491    0.0000 C   0  0
   22.1327  -16.8500    0.0000 C   0  0
   22.1327  -15.4520    0.0000 C   0  0
   20.9217  -14.7529    0.0000 O   0  0
   18.5002  -14.7529    0.0000 C   0  0
   17.2892  -15.4520    0.0000 C   0  0
   17.2892  -16.8500    0.0000 C   0  0
   18.5002  -17.5491    0.0000 C   0  0
   23.3621  -14.7419    0.0000 C   0  0
   24.5656  -15.4367    0.0000 C   0  0
   25.7762  -14.7375    0.0000 C   0  0
   25.7762  -13.3393    0.0000 C   0  0
   24.5728  -12.6446    0.0000 C   0  0
   23.3620  -13.3437    0.0000 C   0  0
   26.9925  -12.6369    0.0000 O   0  0
   20.9217  -18.9471    0.0000 O   0  0
   16.0598  -14.7419    0.0000 O   0  0
   16.0598  -17.5602    0.0000 O   0  0
   18.5002  -18.9471    0.0000 O   0  0
   17.3062  -19.6366    0.0000 C   0  0
   16.0601  -13.3548    0.0000 C   0  0
   28.2274  -13.3492    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 21 22  1  0
 19 23  1  0
 17 24  1  0
M  END
> <Source_Id>
C14985

> <Synonyms>
6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
 6-Hydroxy-4',5,7-trimethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O2)cc(OC)c(O)c3OC

> <MMDid>
10730

> <Molecular_Formula>
C18H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09469

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   19.7096  -15.4509    0.0000 C   0  0
   19.7096  -16.8488    0.0000 C   0  0
   20.9202  -17.5478    0.0000 C   0  0
   22.1311  -16.8488    0.0000 C   0  0
   22.1311  -15.4509    0.0000 C   0  0
   20.9202  -14.7518    0.0000 O   0  0
   18.4989  -14.7518    0.0000 C   0  0
   17.2880  -15.4509    0.0000 C   0  0
   17.2880  -16.8488    0.0000 C   0  0
   18.4989  -17.5478    0.0000 C   0  0
   23.3604  -14.7408    0.0000 C   0  0
   24.5638  -15.4356    0.0000 C   0  0
   25.7743  -14.7364    0.0000 C   0  0
   25.7743  -13.3383    0.0000 C   0  0
   24.5710  -12.6437    0.0000 C   0  0
   23.3603  -13.3427    0.0000 C   0  0
   26.9906  -12.6360    0.0000 O   0  0
   20.9202  -18.9457    0.0000 O   0  0
   16.0586  -14.7408    0.0000 O   0  0
   16.0586  -17.5589    0.0000 O   0  0
   18.4989  -18.9457    0.0000 O   0  0
   17.3049  -19.6352    0.0000 C   0  0
   16.0589  -13.3538    0.0000 C   0  0
   14.8297  -16.8494    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 21 22  1  0
 19 23  1  0
 20 24  1  0
M  END
> <Source_Id>
C14986

> <Synonyms>
2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
 4'-Hydroxy-5,6,7-trimethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1cc2OC(=CC(=O)c2c(OC)c1OC)c3ccc(O)cc3

> <MMDid>
10731

> <Molecular_Formula>
C18H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09469

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   32.3045  -25.1066    0.0000 C   0  0
   31.1768  -25.9372    0.0000 C   0  0
   31.6184  -27.2664    0.0000 C   0  0
   33.0190  -27.2572    0.0000 C   0  0
   33.4429  -25.9223    0.0000 C   0  0
   32.2949  -23.7357    0.0000 O   0  0
   29.8158  -25.5054    0.0000 O   0  0
   34.6724  -25.2000    0.0000 C   0  0
   35.8849  -25.9000    0.0000 C   0  0
   37.0973  -25.2000    0.0000 C   0  0
   38.3097  -25.9000    0.0000 C   0  0
   39.5222  -25.2000    0.0000 C   0  0
   40.7346  -25.9000    0.0000 C   0  0
   41.9470  -25.2000    0.0000 C   0  0
   43.1595  -25.9000    0.0000 C   0  0
   44.3719  -25.2000    0.0000 C   0  0
   45.5844  -25.9000    0.0000 C   0  0
   46.7968  -25.2000    0.0000 C   0  0
   48.0092  -25.9000    0.0000 O   0  0
   46.7968  -23.8004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C14987

> <Synonyms>
2,3-Dihydroxycyclopentaneundecanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxycyclopentaneundecanoic acid

> <Canonical_Smiles>
OC1CCC(CCCCCCCCCCC(=O)O)C1O

> <MMDid>
10732

> <Molecular_Formula>
C16H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.21441

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.4879  -15.4636    0.0000 C   0  0  1  0  0  0
   23.3099  -16.1401    0.0000 C   0  0  1  0  0  0
   24.4936  -14.1109    0.0000 C   0  0  2  0  0  0
   26.8258  -15.4928    0.0000 C   0  0
   22.1378  -15.4461    0.0000 C   0  0  1  0  0  0
   23.3099  -17.4987    0.0000 C   0  0
   23.3332  -13.4227    0.0000 C   0  0
   25.6773  -13.4461    0.0000 C   0  0  2  0  0  0
   24.4879  -12.7522    0.0000 C   0  0
   26.8437  -14.1399    0.0000 C   0  0
   20.9542  -16.1284    0.0000 C   0  0
   22.1495  -14.0932    0.0000 C   0  0
   22.1262  -18.1692    0.0000 C   0  0
   25.6716  -12.0817    0.0000 O   0  0
   20.9484  -17.4870    0.0000 C   0  0
   19.7764  -15.4461    0.0000 C   0  0
   19.7764  -18.1634    0.0000 C   0  0
   18.6045  -16.1284    0.0000 C   0  0
   18.5984  -17.4870    0.0000 C   0  0
   17.4147  -18.1634    0.0000 O   0  0
   19.7776  -19.5412    0.0000 N   0  3
   20.9695  -20.2282    0.0000 O   0  5
   18.5515  -20.2506    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END
> <Source_Id>
C14988

> <Synonyms>
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol
 4-Nitroestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+](=O)[O-])[C@@H]1CC[C@@H]2O

> <MMDid>
10733

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 34 40  0  0  1  0            999 V2000
   22.3300  -17.5700    0.0000 C   0  0  2  0  0  0
   21.2100  -16.9400    0.0000 C   0  0  1  0  0  0
   23.4500  -16.9400    0.0000 C   0  0  1  0  0  0
   22.3300  -18.8300    0.0000 C   0  0
   20.1600  -17.5700    0.0000 C   0  0  2  0  0  0
   21.2100  -15.6800    0.0000 C   0  0  1  0  0  0
   23.4500  -15.6800    0.0000 C   0  0  2  0  0  0
   25.6900  -16.9400    0.0000 C   0  0
   21.2100  -19.4600    0.0000 C   0  0  1  0  0  0
   20.1600  -18.8300    0.0000 C   0  0  1  0  0  0
   19.0400  -16.9400    0.0000 C   0  0
   20.0900  -16.1000    0.0000 C   0  0
   22.3300  -15.0500    0.0000 C   0  0
   24.5700  -14.9800    0.0000 C   0  0  2  0  0  0
   25.6900  -15.6800    0.0000 C   0  0
   19.0400  -19.5300    0.0000 C   0  0
   17.9200  -17.5700    0.0000 C   0  0
   24.5700  -13.7200    0.0000 C   0  0
   17.9200  -18.8300    0.0000 C   0  0
   26.0400  -13.7200    0.0000 C   0  0
   23.4500  -14.2800    0.0000 C   0  0
   20.0200  -14.9800    0.0000 O   0  0
   20.0200  -13.5800    0.0000 C   0  0
   21.2100  -12.8800    0.0000 O   0  0
   18.8300  -12.8800    0.0000 C   0  0
   20.1600  -20.2300    0.0000 O   0  0
   15.6800  -18.8300    0.0000 C   0  0
   16.1000  -20.1600    0.0000 C   0  0
   17.5000  -20.1600    0.0000 O   0  0
   16.8000  -17.9900    0.0000 O   0  0
   23.2400  -11.9000    0.0000 C   0  0
   23.2400  -13.3000    0.0000 O   0  0
   25.4100  -12.6000    0.0000 O   0  0
   24.5700  -11.4800    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  6 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 10 26  1  6
  9 26  1  6
 27 28  1  0
 28 29  1  0
 29 19  1  0
 19 30  1  0
 27 30  1  0
 31 32  1  0
 32 18  1  0
 18 33  1  0
 33 34  1  0
 31 34  1  0
M  END
> <Source_Id>
C14990

> <Synonyms>
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C3(C)OCCO3)[C@@H]4C[C@@H]5O[C@@]56CC7(CC[C@]6(C)[C@@H]14)OCCO7

> <MMDid>
10734

> <Molecular_Formula>
C27H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.277405

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0
   21.2283  -16.9454    0.0000 C   0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0  1  0  0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0  2  0  0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.4543  -18.3337    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 O   0  0
   26.9026  -13.8598    0.0000 O   0  0
   17.9715  -20.8435    0.0000 C   0  0
   20.0214  -20.8435    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
 10  9  1  1
 14 15  1  0
 17 19  1  0
  7 21  1  1
  3 22  1  6
 18 23  2  0
 19 24  1  1
 20 25  1  0
 16 26  1  0
 16 27  1  0
M  END
> <Source_Id>
C14991

> <Synonyms>
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one

> <Canonical_Smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CCC3=C2CC[C@]4(C)[C@H](CC[C@@]34C)C(=O)CO

> <MMDid>
10735

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   21.5355  -17.2124    0.0000 S   0  0
   20.3446  -13.9352    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8452  -18.6859    0.0000 O   0  0
   15.6566  -17.9917    0.0000 C   0  0
   14.4591  -18.6752    0.0000 C   0  0
   15.6635  -16.5901    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  2  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
  6 21  2  0
 14 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C14992

> <Synonyms>
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione

> <Canonical_Smiles>
CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1

> <MMDid>
10736

> <Molecular_Formula>
C21H26O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.155181

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.8321  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0  2  0  0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.7798  -15.2331    0.0000 C   0  0  1  0  0  0
   20.9436  -17.2273    0.0000 C   0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0
   25.6744  -13.1690    0.0000 O   0  0
   20.9378  -18.5897    0.0000 C   0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5170  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0
   17.3940  -19.2680    0.0000 O   0  0
   16.1515  -18.5432    0.0000 C   0  0
   27.4798  -14.0207    0.0000 O   0  0
   28.0224  -15.9600    0.0000 C   0  0
   29.2349  -15.2600    0.0000 C   0  0
   30.4473  -15.9600    0.0000 C   0  0
   31.6597  -15.2600    0.0000 C   0  0
   32.8722  -15.9600    0.0000 C   0  0
   34.0846  -15.2600    0.0000 C   0  0
   35.2970  -15.9600    0.0000 C   0  0
   36.5095  -15.2600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 20 21  1  0
 10 22  1  1
 10 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C14994

> <Synonyms>
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol

> <Canonical_Smiles>
CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O

> <MMDid>
10737

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   20.3175  -16.5337    0.0000 C   0  0  1  0  0  0
   19.1382  -17.2110    0.0000 C   0  0  1  0  0  0
   20.3233  -15.1793    0.0000 C   0  0  2  0  0  0
   22.5885  -16.5629    0.0000 C   0  0
   17.9647  -16.5161    0.0000 C   0  0  1  0  0  0
   19.1382  -18.5712    0.0000 C   0  0
   19.1615  -14.4903    0.0000 C   0  0
   21.5084  -14.5137    0.0000 C   0  0  2  0  0  0
   20.3175  -13.8189    0.0000 C   0  0
   22.6063  -15.2084    0.0000 C   0  0  1  0  0  0
   16.7796  -17.1993    0.0000 C   0  0
   17.9764  -15.1616    0.0000 C   0  0
   17.9530  -19.2426    0.0000 C   0  0
   21.5027  -13.1476    0.0000 O   0  0
   16.7738  -18.5595    0.0000 C   0  0
   15.6003  -16.5161    0.0000 C   0  0
   15.6003  -19.2367    0.0000 C   0  0
   14.4269  -17.1993    0.0000 C   0  0
   14.4209  -18.5595    0.0000 C   0  0
   13.2358  -19.2367    0.0000 O   0  0
   11.9953  -18.5131    0.0000 C   0  0
   23.3052  -13.9979    0.0000 O   0  0
   23.8469  -15.9341    0.0000 C   0  0
   25.0574  -15.2352    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 20 21  1  0
 10 22  1  1
 10 23  1  6
 23 24  1  0
M  END
> <Source_Id>
C14995

> <Synonyms>
3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol

> <Canonical_Smiles>
CC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O

> <MMDid>
10738

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   32.3781  -25.1218    0.0000 C   0  0
   31.2543  -25.9495    0.0000 C   0  0
   31.6944  -27.2741    0.0000 C   0  0
   33.0901  -27.3347    0.0000 C   0  0
   33.5125  -25.9347    0.0000 C   0  0
   32.3685  -23.7556    0.0000 O   0  0
   29.8980  -25.5192    0.0000 O   0  0
   34.7424  -25.2000    0.0000 C   0  0
   35.9549  -25.9000    0.0000 C   0  0
   37.1673  -25.2000    0.0000 C   0  0
   38.3797  -25.9000    0.0000 C   0  0
   39.5922  -25.2000    0.0000 C   0  0
   40.8046  -25.9000    0.0000 C   0  0
   42.0170  -25.2000    0.0000 C   0  0
   43.2295  -25.9000    0.0000 C   0  0
   44.4419  -25.2000    0.0000 C   0  0
   45.6544  -25.9000    0.0000 C   0  0
   46.8668  -25.2000    0.0000 C   0  0
   48.0792  -25.9000    0.0000 C   0  0
   46.8668  -23.8004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C14996

> <Synonyms>
12-(2,3-Dihydroxycyclopentyl)-2-dodecanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-(2,3-Dihydroxycyclopentyl)-2-dodecanone

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCC1CCC(O)C1O

> <MMDid>
10739

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   20.3225  -15.5084    0.0000 C   0  0
   20.3225  -16.9052    0.0000 C   0  0
   21.5321  -17.6036    0.0000 C   0  0
   22.7420  -16.9052    0.0000 C   0  0
   22.7420  -15.5084    0.0000 C   0  0
   21.5321  -14.8099    0.0000 O   0  0
   19.1128  -14.8099    0.0000 C   0  0
   17.9029  -15.5084    0.0000 C   0  0
   17.9029  -16.9052    0.0000 C   0  0
   19.1128  -17.6036    0.0000 C   0  0
   23.9703  -14.7988    0.0000 C   0  0
   25.1727  -15.4932    0.0000 C   0  0
   26.3823  -14.7944    0.0000 C   0  0
   26.3823  -13.3975    0.0000 C   0  0
   25.1799  -12.7035    0.0000 C   0  0
   23.9702  -13.4019    0.0000 C   0  0
   27.5977  -12.6958    0.0000 O   0  0
   21.5321  -19.0004    0.0000 O   0  0
   16.6745  -14.7988    0.0000 O   0  0
   16.6745  -17.6147    0.0000 O   0  0
   19.1128  -19.0004    0.0000 O   0  0
   17.9198  -19.6893    0.0000 C   0  0
   16.6748  -13.4130    0.0000 C   0  0
   28.8413  -13.4133    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 21 22  1  0
 19 23  1  0
 17 24  1  0
M  END
> <Source_Id>
C14997

> <Synonyms>
2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one
 6-Hydroxy-4',5,7-trimethoxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1- benzopyran-4-one

> <Canonical_Smiles>
COc1ccc(cc1)C2CC(=O)c3c(O2)cc(OC)c(O)c3OC

> <MMDid>
10740

> <Molecular_Formula>
C18H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.11034

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 C   0  0
   26.1983  -11.7150    0.0000 N   0  0
   25.7735  -10.3850    0.0000 C   0  0
   24.3773  -10.3780    0.0000 N   0  0
   23.9392  -11.7037    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 21 25  2  0
M  END
> <Source_Id>
C14998

> <Synonyms>
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c5c[nH]cn5

> <MMDid>
10741

> <Molecular_Formula>
C22H32N2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.251463

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.4873  -16.5606    0.0000 C   0  0  1  0  0  0
   23.3060  -17.2390    0.0000 C   0  0  1  0  0  0
   24.4931  -15.2040    0.0000 C   0  0  2  0  0  0
   26.9021  -16.5898    0.0000 C   0  0
   22.1306  -16.5430    0.0000 C   0  0  1  0  0  0
   23.3060  -18.6014    0.0000 C   0  0
   23.3294  -14.5139    0.0000 C   0  0
   25.6801  -14.5373    0.0000 C   0  0
   24.4873  -13.8414    0.0000 C   0  0
   26.8498  -15.2331    0.0000 C   0  0
   20.9436  -17.2273    0.0000 C   0  0  2  0  0  0
   22.1423  -15.1863    0.0000 C   0  0
   22.1189  -19.2739    0.0000 C   0  0
   20.9378  -18.5897    0.0000 C   0  0
   19.7624  -16.5430    0.0000 C   0  0
   19.7624  -19.2680    0.0000 C   0  0
   18.5170  -17.2273    0.0000 C   0  0
   18.5811  -18.5897    0.0000 C   0  0
   17.3940  -19.2680    0.0000 O   0  0
   20.9436  -15.8273    0.0000 O   0  0
   19.7312  -15.1273    0.0000 C   0  0
   18.5285  -15.8216    0.0000 C   0  0
   19.7311  -13.7200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  0
 14 16  2  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 11 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C14999

> <Synonyms>
10-Hydroxyestra-1,4-dien-3-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Hydroxyestra-1,4-dien-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@]12C=CC(=O)C=C1CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]23

> <MMDid>
10742

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -17.9595    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.2771  -11.8381    0.0000 C   0  0
   27.4622  -12.5304    0.0000 C   0  0
   26.2844  -10.4304    0.0000 O   0  0
   27.4550  -13.9299    0.0000 C   0  0
   28.6639  -14.6361    0.0000 C   0  0
   29.8799  -13.9423    0.0000 C   0  0
   29.8870  -12.5428    0.0000 C   0  0
   28.6782  -11.8366    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  1
  8 15  1  0
  9 16  2  0
 10 17  1  0
 16 18  1  0
  7 12  1  0
 13 15  1  0
 17 18  1  0
 18 19  2  0
 13 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 28  1  0
  9  4  1  0
M  END
> <Source_Id>
C15000

> <Synonyms>
17beta-(Benzoyloxy)-B-norandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-(Benzoyloxy)-B-norandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c5ccccc5

> <MMDid>
10743

> <Molecular_Formula>
C25H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.219495

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   27.4500  -13.9090    0.0000 C   0  0
   28.6612  -14.6146    0.0000 O   0  0
   16.8452  -18.6859    0.0000 O   0  0
   15.6566  -17.9917    0.0000 C   0  0
   14.4591  -18.6752    0.0000 C   0  0
   15.6635  -16.5901    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  2  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 19 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C15001

> <Synonyms>
3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]4(C)C=C(C[C@@H]34)C=O)C1

> <MMDid>
10744

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0  1  0  0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0  2  0  0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   23.3486  -13.0357    0.0000 O   0  0
   20.0053  -14.9667    0.0000 O   0  0
   26.6717  -17.9381    0.0000 O   0  0
  2  1  1  1
  3  1  1  1
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  6
  8 25  1  6
M  END
> <Source_Id>
C15002

> <Synonyms>
11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
10745

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  1  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   25.9312  -14.6484    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  6
 15 18  1  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 18 21  2  0
 13 22  1  1
M  END
> <Source_Id>
C15003

> <Synonyms>
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C

> <MMDid>
10746

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0  1  0  0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   27.4500  -13.9090    0.0000 Cl  0  0
   25.0647  -12.5300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 16 21  1  1
 14 22  1  1
M  END
> <Source_Id>
C15004

> <Synonyms>
16beta-Chloro-17beta-hydroxyandrost-4-en-3-one
 16beta-Chlorotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Chloro-17beta-hydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)[C@@H]2O

> <MMDid>
10747

> <Molecular_Formula>
C19H27ClO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.16995771

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.9411  -16.1956    0.0000 C   0  0  1  0  0  0
   22.7660  -16.8705    0.0000 C   0  0  1  0  0  0
   23.9470  -14.8461    0.0000 C   0  0  2  0  0  0
   26.3437  -16.2247    0.0000 C   0  0
   21.5967  -16.1782    0.0000 C   0  0  1  0  0  0
   22.7660  -18.2259    0.0000 C   0  0
   22.7893  -14.1595    0.0000 C   0  0
   25.1279  -14.1828    0.0000 C   0  0  2  0  0  0
   23.9411  -13.4904    0.0000 C   0  0
   26.2916  -14.8749    0.0000 C   0  0
   20.4158  -16.8590    0.0000 C   0  0
   21.6083  -14.8284    0.0000 C   0  0
   21.5850  -18.8950    0.0000 C   0  0
   20.4100  -18.2143    0.0000 C   0  0
   19.2406  -16.1782    0.0000 C   0  0
   19.2406  -18.8891    0.0000 C   0  0
   18.0017  -16.8590    0.0000 C   0  0
   17.9955  -18.2143    0.0000 C   0  0
   16.7932  -18.9264    0.0000 O   0  0
   25.1449  -12.8101    0.0000 O   0  0
   19.2594  -20.3000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
 16 21  1  0
M  END
> <Source_Id>
C15005

> <Synonyms>
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c(N)c(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
10748

> <Molecular_Formula>
C18H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.188529

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   23.8932  -16.2333    0.0000 C   0  0  1  0  0  0
   22.7205  -16.9068    0.0000 C   0  0  1  0  0  0
   23.8991  -14.8865    0.0000 C   0  0  2  0  0  0
   26.2209  -16.2626    0.0000 C   0  0
   21.5536  -16.2160    0.0000 C   0  0  1  0  0  0
   22.7205  -18.2596    0.0000 C   0  0
   22.7437  -14.2012    0.0000 C   0  0
   25.0778  -14.2245    0.0000 C   0  0  2  0  0  0
   23.8932  -13.5336    0.0000 C   0  0
   26.2390  -14.9153    0.0000 C   0  0
   20.3750  -16.8953    0.0000 C   0  0
   21.5654  -14.8688    0.0000 C   0  0
   21.5418  -18.9274    0.0000 C   0  0
   20.3692  -18.2480    0.0000 C   0  0
   19.2021  -16.2160    0.0000 C   0  0
   19.2021  -18.9215    0.0000 C   0  0
   17.9657  -16.8953    0.0000 C   0  0
   17.9595  -18.2480    0.0000 C   0  0
   16.7684  -18.9540    0.0000 O   0  0
   25.0256  -12.8805    0.0000 O   0  0
   16.7696  -16.1839    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
 17 21  1  0
M  END
> <Source_Id>
C15006

> <Synonyms>
2-Aminoestra-1,3,5(10)-triene-3,17beta-diol
 2-Aminoestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Aminoestra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(N)cc34)[C@@H]1CC[C@@H]2O

> <MMDid>
10749

> <Molecular_Formula>
C18H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.188529

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.5372  -16.5004    0.0000 C   0  0  1  0  0  0
   23.3604  -17.1762    0.0000 C   0  0  1  0  0  0
   24.5431  -15.1488    0.0000 C   0  0  2  0  0  0
   26.8731  -16.5298    0.0000 C   0  0
   22.1894  -16.4830    0.0000 C   0  0  1  0  0  0
   23.3604  -18.5338    0.0000 C   0  0
   23.3837  -14.4611    0.0000 C   0  0
   25.7260  -14.4845    0.0000 C   0  0  2  0  0  0
   24.5372  -13.7912    0.0000 C   0  0
   26.8913  -15.1777    0.0000 C   0  0
   21.0066  -17.1647    0.0000 C   0  0
   22.2012  -15.1311    0.0000 C   0  0
   22.1775  -19.2040    0.0000 C   0  0
   21.0008  -18.5222    0.0000 C   0  0
   19.8296  -16.4830    0.0000 C   0  0
   19.8296  -19.1980    0.0000 C   0  0
   18.5189  -17.1647    0.0000 C   0  0
   18.5826  -18.5222    0.0000 C   0  0
   17.3874  -19.2306    0.0000 O   0  0
   25.6736  -13.1358    0.0000 O   0  0
   17.3886  -16.4508    0.0000 N   0  3
   16.1274  -17.1139    0.0000 O   0  0
   17.4440  -15.0525    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
 17 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END
> <Source_Id>
C15007

> <Synonyms>
2-Nitroestra-1,3,5(10)-triene-3,17beta-diol
 2-Nitroestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Nitroestra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)[N+](=O)[O-])[C@@H]1CC[C@@H]2O

> <MMDid>
10750

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   13.4400  -16.5900    0.0000 C   0  0
   13.4400  -17.9900    0.0000 C   0  0
   14.6524  -18.6900    0.0000 C   0  0
   15.8649  -17.9900    0.0000 C   0  0
   15.8649  -16.5900    0.0000 C   0  0
   14.6524  -15.8900    0.0000 C   0  0
   17.0773  -18.6900    0.0000 C   0  0
   18.2897  -17.9900    0.0000 C   0  0
   18.2897  -16.5900    0.0000 C   0  0
   17.0773  -15.8900    0.0000 C   0  0
   19.5022  -15.8900    0.0000 C   0  0
   19.5022  -14.4900    0.0000 C   0  0
   18.2897  -13.7900    0.0000 C   0  0
   17.0773  -14.4900    0.0000 C   0  0
   18.2897  -12.3901    0.0000 O   0  0
   15.8649  -15.1900    0.0000 C   0  0
   13.6625  -19.6799    0.0000 C   0  0
   15.6423  -19.6799    0.0000 C   0  0
   12.2960  -19.3139    0.0000 O   0  0
   20.7353  -13.7778    0.0000 C   0  0
   21.9415  -14.4740    0.0000 C   0  0
   20.7350  -12.3901    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  2  0
 13 15  1  0
  5 16  1  0
  3 17  1  0
  3 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C15008

> <Synonyms>
1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1- phenanthrenemethanol

> <Canonical_Smiles>
CC(C)c1cc2CCC3C(C)(CO)CCCC3(C)c2cc1O

> <MMDid>
10751

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   20.3446  -13.9352    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.2771  -11.8381    0.0000 C   0  0
   27.4622  -12.5304    0.0000 C   0  0
   26.2844  -10.4304    0.0000 O   0  0
   28.6615  -11.8460    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15009

> <Synonyms>
17beta-Hydroxyandrost-4-ene-3,11-dione propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxyandrost-4-ene-3,11-dione propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
10752

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0  1  0  0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   27.4500  -13.9090    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 16 22  1  1
M  END
> <Source_Id>
C15010

> <Synonyms>
16beta-Chloroandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Chloroandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@H](Cl)C4=O

> <MMDid>
10753

> <Molecular_Formula>
C19H25ClO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.15430771

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0  2  0  0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0  1  0  0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   20.3445  -13.9352    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   21.5321  -20.0197    0.0000 C   0  0
   26.4100  -13.5621    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  1
 14 22  1  1
  9 23  1  6
 14 24  1  6
M  END
> <Source_Id>
C15011

> <Synonyms>
11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10754

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   26.4100  -13.5620    0.0000 C   0  0
   16.8626  -15.9345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 14 22  1  6
 18 23  1  0
M  END
> <Source_Id>
C15012

> <Synonyms>
17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one

> <Canonical_Smiles>
CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O

> <MMDid>
10755

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0  1  0  0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0  2  0  0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   20.0053  -14.9667    0.0000 O   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 N   0  0
   15.4421  -18.9810    0.0000 C   0  0
   14.4950  -20.0225    0.0000 C   0  0
   15.1928  -21.2452    0.0000 C   0  0
   16.5713  -20.9593    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  6 22  2  0
 18 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 28  1  0
M  END
> <Source_Id>
C15013

> <Synonyms>
3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3C(=O)C[C@]12C)N5CCCC5

> <MMDid>
10756

> <Molecular_Formula>
C25H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.298079

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   31.7503  -20.5619    0.0000 C   0  0  1  0  0  0
   30.5734  -21.2379    0.0000 C   0  0  1  0  0  0
   31.7562  -19.2103    0.0000 C   0  0  2  0  0  0
   34.0864  -20.5913    0.0000 C   0  0
   29.4023  -20.5446    0.0000 C   0  0  1  0  0  0
   30.5734  -22.5956    0.0000 C   0  0
   30.5967  -18.5226    0.0000 C   0  0
   32.9392  -18.5459    0.0000 C   0  0
   31.7503  -17.8525    0.0000 C   0  0
   34.1046  -19.2392    0.0000 C   0  0
   28.2194  -21.2264    0.0000 C   0  0
   29.4142  -19.1925    0.0000 C   0  0
   29.3905  -23.2657    0.0000 C   0  0
   28.2136  -22.5839    0.0000 C   0  0
   27.0423  -20.5446    0.0000 C   0  0
   27.0423  -23.2598    0.0000 C   0  0
   25.8014  -21.2264    0.0000 C   0  0
   25.7952  -22.5839    0.0000 C   0  0
   32.9571  -17.1268    0.0000 O   0  0
   35.3412  -18.5470    0.0000 N   0  0
   24.5998  -23.2924    0.0000 O   0  0
   23.4060  -22.6213    0.0000 C   0  0
   22.2271  -23.3200    0.0000 C   0  0
   21.0096  -22.6354    0.0000 C   0  0
   36.5186  -19.2476    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 10 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20 25  1  0
M  END
> <Source_Id>
C15014

> <Synonyms>
3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C\C(=N/O)\C2=O

> <MMDid>
10757

> <Molecular_Formula>
C21H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.183444

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0  1  0  0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7039  -16.8764    0.0000 O   0  0
   26.9025  -13.8598    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 17 24  1  1
 20 25  1  0
M  END
> <Source_Id>
C15015

> <Synonyms>
2beta,21-Dihydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2beta,21-Dihydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <MMDid>
10758

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   16.7254  -19.5600    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 13 17  2  0
 15 18  1  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 18 21  2  0
M  END
> <Source_Id>
C15016

> <Synonyms>
19-Norpregna-4,17(20)-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Norpregna-4,17(20)-dien-3-one

> <Canonical_Smiles>
C\C=C\1/CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
10759

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8626  -15.9345    0.0000 C   0  0
   15.6417  -16.6318    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 14 22  1  1
M  END
> <Source_Id>
C15017

> <Synonyms>
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=C(C[C@]34C)C=O)[C@@H]1CC[C@@H]2O

> <MMDid>
10760

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   23.8932  -16.2333    0.0000 C   0  0  1  0  0  0
   22.7205  -16.9068    0.0000 C   0  0  1  0  0  0
   23.8991  -14.8865    0.0000 C   0  0  2  0  0  0
   26.2209  -16.2626    0.0000 C   0  0
   21.5536  -16.2160    0.0000 C   0  0  1  0  0  0
   22.7205  -18.2596    0.0000 C   0  0
   22.7437  -14.2012    0.0000 C   0  0
   25.0778  -14.2245    0.0000 C   0  0
   23.8932  -13.5336    0.0000 C   0  0
   26.2390  -14.9153    0.0000 C   0  0
   20.3750  -16.8953    0.0000 C   0  0
   21.5654  -14.8688    0.0000 C   0  0
   21.5418  -18.9274    0.0000 C   0  0
   20.3692  -18.2480    0.0000 C   0  0
   19.2021  -16.2160    0.0000 C   0  0
   19.2021  -18.9215    0.0000 C   0  0
   17.9657  -16.8953    0.0000 C   0  0
   17.9595  -18.2480    0.0000 C   0  0
   25.0256  -12.8805    0.0000 O   0  0
   16.7684  -18.9540    0.0000 O   0  0
   16.7696  -16.1839    0.0000 N   0  3
   15.5773  -16.8518    0.0000 O   0  0
   16.7877  -14.7701    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END
> <Source_Id>
C15018

> <Synonyms>
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one
 2-Nitroestrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)[N+](=O)[O-])[C@@H]1CCC2=O

> <MMDid>
10761

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   19.7096  -15.4509    0.0000 C   0  0
   19.7096  -16.8488    0.0000 C   0  0
   20.9202  -17.5478    0.0000 C   0  0
   22.1311  -16.8488    0.0000 C   0  0
   22.1311  -15.4509    0.0000 C   0  0
   20.9202  -14.7518    0.0000 O   0  0
   18.4989  -14.7518    0.0000 C   0  0
   17.2880  -15.4509    0.0000 C   0  0
   17.2880  -16.8488    0.0000 C   0  0
   18.4989  -17.5478    0.0000 C   0  0
   23.3604  -14.7408    0.0000 C   0  0
   24.5638  -15.4356    0.0000 C   0  0
   25.7743  -14.7364    0.0000 C   0  0
   25.7743  -13.3383    0.0000 C   0  0
   24.5710  -12.6437    0.0000 C   0  0
   23.3603  -13.3427    0.0000 C   0  0
   26.9906  -12.6360    0.0000 O   0  0
   20.9202  -18.9457    0.0000 O   0  0
   16.0586  -14.7408    0.0000 O   0  0
   16.0586  -17.5589    0.0000 O   0  0
   18.4989  -18.9457    0.0000 O   0  0
   17.3049  -19.6352    0.0000 C   0  0
   16.0589  -13.3538    0.0000 C   0  0
   14.8297  -16.8494    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 21 22  1  0
 19 23  1  0
 20 24  1  0
M  END
> <Source_Id>
C15019

> <Synonyms>
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one
 4'-Hydroxy-5,6,7-trimethoxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one

> <Canonical_Smiles>
COc1cc2OC(CC(=O)c2c(OC)c1OC)c3ccc(O)cc3

> <MMDid>
10762

> <Molecular_Formula>
C18H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.11034

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   23.8932  -16.2333    0.0000 C   0  0  1  0  0  0
   22.7205  -16.9068    0.0000 C   0  0  1  0  0  0
   23.8991  -14.8865    0.0000 C   0  0  2  0  0  0
   26.2209  -16.2626    0.0000 C   0  0
   21.5536  -16.2160    0.0000 C   0  0  1  0  0  0
   22.7205  -18.2596    0.0000 C   0  0
   22.7437  -14.2012    0.0000 C   0  0
   25.0778  -14.2245    0.0000 C   0  0  2  0  0  0
   23.8932  -13.5336    0.0000 C   0  0
   26.2390  -14.9153    0.0000 C   0  0
   20.3750  -16.8953    0.0000 C   0  0
   21.5654  -14.8688    0.0000 C   0  0
   21.5418  -18.9274    0.0000 C   0  0
   20.3692  -18.2480    0.0000 C   0  0
   19.2021  -16.2160    0.0000 C   0  0
   19.2021  -18.9215    0.0000 C   0  0
   17.9657  -16.8953    0.0000 C   0  0
   17.9595  -18.2480    0.0000 C   0  0
   16.7684  -18.9540    0.0000 O   0  0
   25.0256  -12.8805    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
M  END
> <Source_Id>
C15020

> <Synonyms>
17beta-Methylestra-1,3,5(10)-trien-3-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Methylestra-1,3,5(10)-trien-3-ol

> <Canonical_Smiles>
C[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <MMDid>
10763

> <Molecular_Formula>
C19H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.198365

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   18.5270  -16.9175    0.0000 C   0  0
   18.5270  -18.3216    0.0000 C   0  0
   19.7429  -19.0237    0.0000 C   0  0
   20.9590  -18.3216    0.0000 C   0  0
   20.9590  -16.9175    0.0000 C   0  0
   19.7429  -16.2155    0.0000 C   0  0
   22.1938  -16.2045    0.0000 C   0  0
   23.4025  -16.9022    0.0000 C   0  0
   23.4029  -18.3212    0.0000 C   0  0
   24.6190  -19.0230    0.0000 C   0  0
   25.8349  -18.3205    0.0000 C   0  0
   25.8344  -16.9014    0.0000 C   0  0
   24.6182  -16.1998    0.0000 C   0  0
   22.1935  -14.8114    0.0000 C   0  0
   20.9655  -14.1027    0.0000 C   0  0
   23.3975  -14.1159    0.0000 C   0  0
   24.5910  -14.8048    0.0000 C   0  0
   25.8068  -14.1026    0.0000 C   0  0
   25.8067  -12.6985    0.0000 C   0  0
   24.6132  -12.0097    0.0000 C   0  0
   23.3974  -12.7118    0.0000 C   0  0
   20.9654  -12.7053    0.0000 C   0  0
   19.7494  -12.0034    0.0000 C   0  0
   18.5334  -12.7055    0.0000 C   0  0
   18.5335  -14.1029    0.0000 C   0  0
   19.7496  -14.8048    0.0000 C   0  0
   17.3110  -19.0237    0.0000 N   0  0
   27.0466  -19.0197    0.0000 N   0  0
   16.1120  -18.3313    0.0000 C   0  0
   28.2420  -18.3290    0.0000 C   0  0
   17.3109  -20.3947    0.0000 C   0  0
   27.0471  -20.3947    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 26  1  0
  2 27  1  0
 11 28  1  0
 27 29  1  0
 28 30  1  0
 27 31  1  0
 28 32  1  0
M  END
> <Source_Id>
C15021

> <Synonyms>
4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]

> <Canonical_Smiles>
CN(C)c1ccc(cc1)C(=C(c2ccccc2)c3ccccc3)c4ccc(cc4)N(C)C

> <MMDid>
10764

> <Molecular_Formula>
C30H30N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.240898

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0  1  0  0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   20.3446  -13.9352    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
   26.4100  -13.5620    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  6
 14 22  1  1
 18 23  1  6
 14 24  1  6
M  END
> <Source_Id>
C15022

> <Synonyms>
11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@]2(C)[C@H]3[C@H](O)C[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O

> <MMDid>
10765

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0  2  0  0  0
   25.0647  -12.5300    0.0000 O   0  0
   19.1622  -14.3420    0.0000 Cl  0  0
   16.8452  -18.6859    0.0000 O   0  0
   15.6566  -17.9917    0.0000 C   0  0
   14.4591  -18.6752    0.0000 C   0  0
   15.6635  -16.5901    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  2  0
 12 21  1  0
 19 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C15023

> <Synonyms>
19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(CCl)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1

> <MMDid>
10766

> <Molecular_Formula>
C21H29ClO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18052271

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   19.1622  -14.3420    0.0000 Cl  0  0
   25.0647  -12.5300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 14 22  1  1
M  END
> <Source_Id>
C15024

> <Synonyms>
19-Chloro-17beta-hydroxyandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Chloro-17beta-hydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CCl)[C@@H]1CC[C@@H]2O

> <MMDid>
10767

> <Molecular_Formula>
C19H27ClO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.16995771

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   19.3508  -14.9896    0.0000 C   0  0
   19.3448  -16.2095    0.0000 C   0  0
   18.2830  -14.3615    0.0000 C   0  0
   20.0888  -17.0513    0.0000 C   0  0
   18.2819  -16.8420    0.0000 C   0  0
   17.2143  -14.9955    0.0000 C   0  0
   21.4710  -17.0513    0.0000 N   0  0
   17.2201  -16.2198    0.0000 C   0  0
   22.2207  -16.3486    0.0000 C   0  0  2  0  0  0
   20.7776  -14.1598    0.0000 N   0  0
   22.2148  -14.9194    0.0000 C   0  0
   23.5873  -14.0552    0.0000 O   0  0
   20.7201  -12.5429    0.0000 C   0  0
   20.0900  -18.4800    0.0000 C   0  0
   18.8782  -19.1810    0.0000 C   0  0
   18.8794  -20.5810    0.0000 C   0  0
   20.0924  -21.2800    0.0000 C   0  0
   21.3042  -20.5790    0.0000 C   0  0
   21.3030  -19.1790    0.0000 C   0  0
   23.4024  -17.0800    0.0000 N   0  0
   24.6149  -16.3800    0.0000 C   0  0
   25.8273  -17.0800    0.0000 N   0  0
   27.0397  -16.3800    0.0000 C   0  0
   24.6149  -14.9802    0.0000 O   0  0
   28.2373  -17.0715    0.0000 C   0  0
   29.4498  -16.3716    0.0000 C   0  0
   29.4499  -14.9716    0.0000 C   0  0
   28.2524  -14.2801    0.0000 C   0  0
   27.0399  -14.9800    0.0000 C   0  0
   30.6809  -17.0826    0.0000 C   0  0
  6  8  1  0
  7  9  1  0
  1  2  2  0
  1 10  1  0
  1  3  1  0
 10 11  1  0
 11 12  2  0
 13 10  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
 11  9  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  9 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 29  1  0
 26 30  1  0
M  END
> <Source_Id>
C15026

> <Synonyms>
L-365260
 N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3- yl]-N'-(3-methylphenyl)urea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-365260

> <Canonical_Smiles>
CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c3ccccc3)c4ccccc14

> <MMDid>
10768

> <Molecular_Formula>
C24H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.174276

$$$$

  SciTegic01210910582D

 32 35  0  0  0  0            999 V2000
   21.6111  -13.0799    0.0000 C   0  0
   21.6111  -14.4786    0.0000 C   0  0
   22.8224  -15.1781    0.0000 C   0  0
   24.0340  -14.4786    0.0000 C   0  0
   24.0340  -13.0799    0.0000 C   0  0
   22.8224  -12.3804    0.0000 O   0  0
   20.3997  -12.3804    0.0000 C   0  0
   19.1881  -13.0799    0.0000 C   0  0
   19.1881  -14.4786    0.0000 C   0  0
   20.3997  -15.1781    0.0000 C   0  0
   17.9848  -12.3853    0.0000 O   0  0
   25.2478  -15.1795    0.0000 C   0  0
   22.8222  -16.6011    0.0000 C   0  0
   21.6164  -17.2969    0.0000 C   0  0
   21.6162  -18.6977    0.0000 C   0  0
   22.8293  -19.3983    0.0000 C   0  0
   24.0350  -18.7024    0.0000 C   0  0
   24.0352  -17.3016    0.0000 C   0  0
   25.2483  -16.6007    0.0000 C   0  0
   26.4617  -17.3007    0.0000 C   0  0
   27.6747  -16.5998    0.0000 C   0  0
   27.6742  -15.1787    0.0000 C   0  0
   26.4607  -14.4786    0.0000 C   0  0
   22.8291  -20.8035    0.0000 O   0  0
   28.8814  -17.2960    0.0000 O   0  0
   24.8168  -11.9370    0.0000 C   0  0
   25.2471  -13.7803    0.0000 C   0  0
   16.7771  -13.0828    0.0000 C   0  0
   15.5946  -12.4003    0.0000 C   0  0
   16.7769  -14.4995    0.0000 O   0  0
   30.1175  -16.5816    0.0000 C   0  0
   24.0288  -21.4963    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12 23  1  0
 16 24  1  0
 21 25  1  0
  5 26  1  0
  5 27  1  0
 11 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 24 32  1  0
M  END
> <Source_Id>
C15027

> <Synonyms>
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(c3ccc(OC)cc3)C(C)(C)Oc4cc(OC(=O)C)ccc24

> <MMDid>
10769

> <Molecular_Formula>
C27H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.178025

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   14.2800  -16.4500    0.0000 C   0  0
   14.2800  -17.8500    0.0000 C   0  0
   15.4924  -18.5500    0.0000 C   0  0
   16.7049  -17.8500    0.0000 C   0  0
   16.7049  -16.4500    0.0000 C   0  0
   15.4924  -15.7500    0.0000 N   0  0
   17.9360  -15.7390    0.0000 C   0  0
   19.1412  -16.4347    0.0000 C   0  0
   17.9357  -14.3501    0.0000 C   0  0
   19.1362  -13.6566    0.0000 C   0  0
   19.1359  -12.2566    0.0000 C   0  0
   17.9233  -11.5569    0.0000 C   0  0
   16.7228  -12.2504    0.0000 C   0  0
   16.7231  -13.6504    0.0000 C   0  0
   20.3234  -15.7517    0.0000 C   0  0
   21.5176  -16.4410    0.0000 C   0  0
   22.7299  -15.7408    0.0000 C   0  0
   22.7298  -14.3408    0.0000 C   0  0
   21.5356  -13.6516    0.0000 C   0  0
   20.3233  -14.3517    0.0000 C   0  0
   18.1512  -17.4246    0.0000 C   0  0
   20.1311  -17.4246    0.0000 O   0  0
   18.1634  -18.7765    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  8 21  1  0
  8 22  1  0
 21 23  1  0
M  END
> <Source_Id>
C15028

> <Synonyms>
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol

> <Canonical_Smiles>
CCC(O)(C(c1ccccc1)c2ccccn2)c3ccccc3

> <MMDid>
10770

> <Molecular_Formula>
C21H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.162314

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0
   21.2283  -16.9454    0.0000 C   0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0
   21.2224  -15.6634    0.0000 C   0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.3100  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 O   0  0
   15.5070  -18.8486    0.0000 C   0  0
   21.2512  -20.8594    0.0000 O   0  0
   20.0658  -21.5569    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  1
 15 18  2  0
 17 19  1  0
  7 12  1  0
  9 10  2  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 17 21  2  0
 18 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C15029

> <Synonyms>
3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one

> <Canonical_Smiles>
COc1ccc2c3CC[C@]4(C)[C@H](CC[C@H]4c3cc(OC)c2c1)C(=O)C

> <MMDid>
10771

> <Molecular_Formula>
C22H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.188195

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   23.8932  -16.2333    0.0000 C   0  0  1  0  0  0
   22.7205  -16.9068    0.0000 C   0  0
   23.8991  -14.8865    0.0000 C   0  0  2  0  0  0
   26.2209  -16.2626    0.0000 C   0  0
   21.5536  -16.2160    0.0000 C   0  0
   22.7205  -18.2596    0.0000 C   0  0
   22.7437  -14.2012    0.0000 C   0  0
   25.0778  -14.2245    0.0000 C   0  0  2  0  0  0
   23.8932  -13.5336    0.0000 C   0  0
   26.2390  -14.9153    0.0000 C   0  0
   20.3750  -16.8953    0.0000 C   0  0
   21.4954  -14.8688    0.0000 C   0  0
   21.5418  -18.9274    0.0000 C   0  0
   20.3692  -18.2480    0.0000 C   0  0
   19.2021  -16.2160    0.0000 C   0  0
   19.2021  -18.9215    0.0000 C   0  0
   17.9657  -16.8953    0.0000 C   0  0
   17.9595  -18.2480    0.0000 C   0  0
   25.0778  -12.8245    0.0000 C   0  0
   26.2829  -12.1285    0.0000 O   0  0
   23.8457  -12.1133    0.0000 O   0  0
   16.7684  -18.9540    0.0000 O   0  0
   21.5355  -20.2998    0.0000 O   0  0
   15.5789  -18.2852    0.0000 C   0  0
   20.3384  -20.9838    0.0000 C   0  0
   27.4627  -12.8095    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  1  1
 19 20  1  0
 19 21  2  0
 18 22  1  0
 13 23  1  0
 22 24  1  0
 23 25  1  0
 20 26  1  0
M  END
> <Source_Id>
C15030

> <Synonyms>
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester

> <Canonical_Smiles>
COC(=O)[C@H]1CC[C@H]2c3cc(OC)c4cc(OC)ccc4c3CC[C@]12C

> <MMDid>
10772

> <Molecular_Formula>
C22H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.18311

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   20.3308  -15.8646    0.0000 C   0  0
   20.3308  -17.2618    0.0000 C   0  0
   21.5409  -17.9605    0.0000 C   0  0
   22.7513  -17.2618    0.0000 C   0  0
   22.7513  -15.8646    0.0000 C   0  0
   21.5409  -15.1658    0.0000 O   0  0
   19.1206  -15.1658    0.0000 C   0  0
   17.9102  -15.8646    0.0000 C   0  0
   17.9102  -17.2618    0.0000 C   0  0
   19.1206  -17.9605    0.0000 C   0  0
   23.9800  -15.1547    0.0000 C   0  0
   25.1829  -15.8493    0.0000 C   0  0
   26.3930  -15.1503    0.0000 C   0  0
   26.3930  -13.7528    0.0000 C   0  0
   25.1901  -13.0585    0.0000 C   0  0
   23.9799  -13.7572    0.0000 C   0  0
   27.6088  -13.0508    0.0000 O   0  0
   16.6813  -15.1547    0.0000 O   0  0
   16.6813  -17.9716    0.0000 O   0  0
   19.1206  -19.3579    0.0000 O   0  0
   21.5408  -19.3789    0.0000 O   0  0
   19.1204  -13.7824    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
  3 21  2  0
  7 22  1  0
M  END
> <Source_Id>
C15031

> <Synonyms>
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one
 5,6,7,8,4'-Pentahydroxyflavone
 Nortangeretin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(O)c(O)c3O2

> <MMDid>
10773

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   14.9800  -15.8900    0.0000 C   0  0
   16.1700  -15.1900    0.0000 C   0  0
   17.3600  -15.8900    0.0000 C   0  0
   18.5500  -15.1900    0.0000 C   0  0
   16.1700  -13.7900    0.0000 O   0  0
   13.7900  -15.1900    0.0000 C   0  0
   12.5300  -15.8900    0.0000 C   0  0
   12.5300  -17.2900    0.0000 C   0  0
   13.7900  -17.9900    0.0000 C   0  0
   14.9800  -17.2900    0.0000 C   0  0
   11.3400  -17.9900    0.0000 O   0  0
   10.1500  -17.2900    0.0000 C   0  0
   19.7400  -15.8900    0.0000 N   0  0
   19.7400  -17.2900    0.0000 C   0  0
   21.0000  -17.9900    0.0000 C   0  0
   22.1900  -17.2900    0.0000 O   0  0
   22.1900  -15.8900    0.0000 C   0  0
   21.0000  -15.1900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  1  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  8 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
M  END
> <Source_Id>
C15032

> <Synonyms>
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone
 4'-Methoxy-3-morpholino-propiophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)CCN2CCOCC2

> <MMDid>
10774

> <Molecular_Formula>
C14H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.136494

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   21.7700  -20.7200    0.0000 C   0  0  2  0  0  0
   20.6500  -20.0200    0.0000 C   0  0  1  0  0  0
   22.9600  -20.0200    0.0000 C   0  0  1  0  0  0
   21.7700  -22.1200    0.0000 C   0  0
   19.4600  -20.7200    0.0000 C   0  0  2  0  0  0
   20.6500  -18.6900    0.0000 C   0  0
   22.9600  -18.6900    0.0000 C   0  0  2  0  0  0
   25.3400  -20.0200    0.0000 C   0  0
   20.6500  -22.6800    0.0000 C   0  0
   19.4600  -22.0500    0.0000 C   0  0
   18.3400  -20.0200    0.0000 C   0  0
   19.4600  -19.1100    0.0000 C   0  0
   21.7700  -17.9900    0.0000 C   0  0
   24.1500  -17.9900    0.0000 C   0  0  2  0  0  0
   22.9600  -17.0800    0.0000 C   0  0
   25.3400  -18.6900    0.0000 C   0  0
   18.3400  -22.6800    0.0000 C   0  0
   24.1500  -16.5900    0.0000 O   0  0
   25.4800  -17.6400    0.0000 C   0  0
   17.1276  -20.7200    0.0000 C   0  0
   17.1276  -21.9800    0.0000 C   0  0
   15.9292  -20.3306    0.0000 C   0  0
   15.1886  -21.3500    0.0000 N   0  0
   15.9292  -22.3694    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 14 18  1  1
 14 19  1  6
 11 20  1  0
 17 21  1  0
 21 20  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 21 24  1  0
M  END
> <Source_Id>
C15033

> <Synonyms>
Hydroxystenozole
 17alpha-Methyl-2'H-androsta-2,4-dieno[3,2-c]pyrazol-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxystenozole

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10775

> <Molecular_Formula>
C21H30N2O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.235813

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.3470  -17.5806    0.0000 C   0  0  2  0  0  0
   21.2283  -16.9454    0.0000 C   0  0  1  0  0  0
   23.4543  -16.9337    0.0000 C   0  0  1  0  0  0
   22.3237  -18.8509    0.0000 C   0  0
   20.1328  -17.5923    0.0000 C   0  0  2  0  0  0
   21.2224  -15.6634    0.0000 C   0  0  2  0  0  0
   23.4543  -15.6518    0.0000 C   0  0  2  0  0  0
   25.6804  -16.9396    0.0000 C   0  0
   21.2400  -19.4919    0.0000 C   0  0
   20.1328  -18.8626    0.0000 C   0  0
   19.0315  -16.9630    0.0000 C   0  0
   20.1152  -16.1180    0.0000 C   0  0
   22.3354  -15.0167    0.0000 C   0  0
   24.5789  -15.0108    0.0000 C   0  0  2  0  0  0
   25.6861  -15.6577    0.0000 C   0  0  2  0  0  0
   19.0315  -19.5036    0.0000 C   0  0
   17.9476  -17.5923    0.0000 C   0  0
   24.5789  -13.7521    0.0000 C   0  0
   17.9476  -18.8626    0.0000 C   0  0
   25.6687  -13.1345    0.0000 C   0  0
   23.4543  -14.2518    0.0000 C   0  0
   23.3486  -13.0357    0.0000 O   0  0
   16.7254  -19.5600    0.0000 O   0  0
   20.0053  -14.9667    0.0000 O   0  0
   26.8952  -14.9675    0.0000 O   0  0
   26.9026  -13.8598    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  2  0
  6 24  1  1
 15 25  1  6
 20 26  1  0
M  END
> <Source_Id>
C15034

> <Synonyms>
16alpha-Hydroxycorticosterone
 11beta,16alpha,21-Trihydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Hydroxycorticosterone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO

> <MMDid>
10776

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0  2  0  0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
   15.6417  -16.6318    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 18 22  1  6
 22 23  1  0
M  END
> <Source_Id>
C15035

> <Synonyms>
17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10777

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.7075  -16.6328    0.0000 C   0  0  2  0  0  0
   21.5417  -15.9648    0.0000 C   0  0  1  0  0  0
   23.8797  -15.9526    0.0000 C   0  0  1  0  0  0
   22.6891  -18.0295    0.0000 C   0  0
   20.3818  -16.6450    0.0000 C   0  0  2  0  0  0
   21.5295  -14.6105    0.0000 C   0  0
   23.8856  -14.5984    0.0000 C   0  0  2  0  0  0
   26.2237  -15.9586    0.0000 C   0  0
   21.5477  -18.6489    0.0000 C   0  0
   20.3818  -17.9809    0.0000 C   0  0  1  0  0  0
   19.2401  -15.9891    0.0000 C   0  0
   20.3636  -15.0173    0.0000 C   0  0
   22.7015  -13.9304    0.0000 C   0  0
   25.0577  -13.9244    0.0000 C   0  0
   23.8855  -12.9863    0.0000 C   0  0
   26.2237  -14.6105    0.0000 C   0  0
   19.2218  -18.6550    0.0000 C   0  0
   18.0803  -16.6450    0.0000 C   0  0  2  0  0  0
   18.0803  -17.9809    0.0000 C   0  0
   16.8452  -18.6859    0.0000 O   0  0
   25.0647  -12.5300    0.0000 O   0  0
   16.8626  -15.9345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 18 22  1  6
M  END
> <Source_Id>
C15036

> <Synonyms>
2alpha-Methyl-5alpha-androstane-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Methyl-5alpha-androstane-3,17-dione

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)CC1=O

> <MMDid>
10778

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 32 36  0  0  0  0            999 V2000
   21.8396  -15.6449    0.0000 C   0  0
   20.6546  -14.9678    0.0000 N   0  0
   21.8220  -17.0049    0.0000 C   0  0
   23.0303  -14.9502    0.0000 N   0  0
   19.4754  -15.6624    0.0000 C   0  0
   20.6837  -13.5611    0.0000 C   0  0
   20.6663  -17.6997    0.0000 N   0  0
   23.0129  -17.6880    0.0000 C   0  0
   23.0245  -13.5785    0.0000 C   0  0
   19.4754  -17.0166    0.0000 C   0  0
   19.7322  -12.5745    0.0000 O   0  0
   24.1861  -16.9992    0.0000 C   0  0
   23.9525  -12.6270    0.0000 C   0  0
   18.2964  -17.7054    0.0000 C   0  0
   25.3711  -17.6821    0.0000 C   0  0
   24.1861  -15.6390    0.0000 C   0  0
   25.3477  -12.6270    0.0000 C   0  0
   18.2964  -19.0889    0.0000 C   0  0
   17.0998  -17.0166    0.0000 C   0  0
   26.5618  -17.0049    0.0000 C   0  0
   25.3594  -14.9502    0.0000 C   0  0
   26.0249  -13.8179    0.0000 C   0  0
   26.0482  -11.4597    0.0000 C   0  0
   17.0998  -19.7835    0.0000 C   0  0
   15.9148  -17.7054    0.0000 C   0  0
   26.5501  -15.6273    0.0000 C   0  0
   27.3908  -13.8413    0.0000 C   0  0
   27.4141  -11.4714    0.0000 C   0  0
   15.9148  -19.0889    0.0000 C   0  0
   28.0796  -12.6504    0.0000 C   0  0
   14.7298  -19.7661    0.0000 O   0  0
   29.5797  -12.6270    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
  6  9  1  0
  7 10  1  0
 21 26  2  0
 25 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C15037
OPLOPHORUS-LUCIFERIN
RENILLA-LUCIFERIN

> <Synonyms>
Oplophorus luciferin
 8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo- [1,2a]pyrazin-3(7H)-one
oplophorus luciferin
renilla luciferin

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oplophorus luciferin

> <Canonical_Smiles>
Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c5ccc(O)cc5)cc1

> <MMDid>
10779

> <Molecular_Formula>
C26H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.158292

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   21.8383  -15.6147    0.0000 C   0  0
   20.6344  -14.9268    0.0000 N   0  0
   21.8205  -16.9964    0.0000 C   0  0
   23.0480  -14.9089    0.0000 N   0  0
   19.4364  -15.6325    0.0000 C   0  0
   20.6463  -17.7023    0.0000 N   0  0
   23.0304  -17.6904    0.0000 C   0  0
   23.0422  -13.5153    0.0000 C   0  0
   19.4364  -17.0083    0.0000 C   0  0
   24.2223  -16.9906    0.0000 C   0  0
   23.9850  -12.5486    0.0000 C   0  0
   18.2386  -17.7081    0.0000 C   0  0
   25.4262  -17.6844    0.0000 C   0  0
   24.2223  -15.6087    0.0000 C   0  0
   25.4024  -12.5486    0.0000 C   0  0
   18.2386  -19.1137    0.0000 C   0  0
   17.0228  -17.0083    0.0000 C   0  0
   26.6359  -16.9964    0.0000 C   0  0
   25.4143  -14.9089    0.0000 C   0  0
   26.0905  -13.7585    0.0000 C   0  0
   26.1141  -11.3627    0.0000 C   0  0
   17.0228  -19.8194    0.0000 C   0  0
   15.8189  -17.7081    0.0000 C   0  0
   26.6240  -15.5968    0.0000 C   0  0
   27.4782  -13.7823    0.0000 C   0  0
   27.5018  -11.3746    0.0000 C   0  0
   15.8189  -19.1137    0.0000 C   0  0
   28.1780  -12.5724    0.0000 C   0  0
   14.6150  -19.8017    0.0000 O   0  0
   29.7020  -12.5486    0.0000 O   0  0
   21.7289  -12.9842    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 17 23  2  0
 18 24  1  0
 20 25  2  0
 21 26  1  0
 22 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
  6  9  1  0
 19 24  2  0
 23 27  1  0
 26 28  2  0
  8 31  2  0
M  END
> <Source_Id>
C15038
OXIDIZED-OPLOPHORUS-LUCIFERIN
OXIDIZED-LUCIFERIN
DB04049

> <Synonyms>
Oxidized Oplophorus luciferin
oxidized oplophorus luciferin
oxidized renilla luciferin
Coelenteramide

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Oxidized Oplophorus luciferin

> <Canonical_Smiles>
Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O)cc4)cc1

> <MMDid>
10780

> <Molecular_Formula>
C25H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.158292

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   23.3089  -15.8727    0.0000 C   0  0
   24.5270  -15.1616    0.0000 C   0  0
   23.3031  -17.2891    0.0000 C   0  0
   25.7568  -15.8727    0.0000 C   0  0
   24.5329  -13.7454    0.0000 C   0  0
   23.2972  -18.7053    0.0000 N   0  0
   26.9749  -15.1616    0.0000 C   0  0
   25.7568  -13.0460    0.0000 C   0  0
   26.9749  -13.7513    0.0000 C   0  0
   22.1045  -15.1781    0.0000 C   0  0
   20.8990  -15.8749    0.0000 C   0  0
   28.1821  -13.0552    0.0000 O   0  0
   19.7160  -15.1927    0.0000 C   0  0
   18.5039  -15.8932    0.0000 C   0  0
   18.5046  -17.2932    0.0000 C   0  0
   19.6875  -17.9755    0.0000 C   0  0
   20.8996  -17.2749    0.0000 C   0  0
   17.2719  -15.1825    0.0000 N   0  0
   29.4303  -13.7761    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  3  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  1 10  2  0
 10 11  1  0
  9 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
 14 18  1  0
 12 19  1  0
M  END
> <Source_Id>
C15039

> <Synonyms>
3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C\c2cccc(N)c2)\C#N

> <MMDid>
10781

> <Molecular_Formula>
C16H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.110613

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   11.4436  -23.5206    0.0000 C   0  0
   12.6905  -22.8930    0.0000 C   0  0
   13.9665  -23.4705    0.0000 C   0  0
   14.3063  -24.8185    0.0000 N   0  0
   11.1627  -24.9013    0.0000 C   0  0
   13.4647  -25.9405    0.0000 N   0  0
   12.0636  -25.9734    0.0000 C   0  0
   15.0702  -22.5474    0.0000 C   0  0
   11.4848  -27.2552    0.0000 C   0  0
   10.3952  -22.5929    0.0000 C   0  0
    9.0675  -23.0371    0.0000 C   0  0
    8.7865  -24.4177    0.0000 C   0  0
    9.8350  -25.3455    0.0000 C   0  0
    7.8412  -22.3432    0.0000 O   0  0
    6.8023  -23.2950    0.0000 C   0  0
    7.3866  -24.5772    0.0000 O   0  0
   10.0848  -27.2552    0.0000 C   0  0
    9.3848  -28.4677    0.0000 C   0  0
   10.0848  -29.6801    0.0000 C   0  0
   11.4848  -29.6801    0.0000 C   0  0
   12.1848  -28.4677    0.0000 C   0  0
    9.3837  -30.8945    0.0000 N   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  7  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C15040

> <Synonyms>
GYKI 52466
 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GYKI 52466

> <Canonical_Smiles>
CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1

> <MMDid>
10782

> <Molecular_Formula>
C17H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.116427

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0  2  0  0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0  2  0  0  0
   16.9852  -19.2459    0.0000 O   0  0
   20.4846  -14.4952    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   26.5500  -14.1220    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  1
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15041

> <Synonyms>
17-Methylandrost-5-ene-3beta,11beta,17beta-triol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methylandrost-5-ene-3beta,11beta,17beta-triol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
10783

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
    9.4500  -17.1500    0.0000 C   0  0
    9.4500  -18.5500    0.0000 C   0  0
   10.6400  -19.2500    0.0000 N   0  0
   11.9000  -18.5500    0.0000 C   0  0
   11.9000  -17.1500    0.0000 C   0  0
   10.6400  -16.4500    0.0000 N   0  0
   13.0900  -16.4500    0.0000 C   0  0
   14.2800  -17.1500    0.0000 C   0  0
   15.4700  -16.4500    0.0000 C   0  0
   16.6600  -17.1500    0.0000 C   0  0
   17.9200  -16.4500    0.0000 C   0  0
   17.9200  -15.0500    0.0000 C   0  0
   16.7300  -14.3500    0.0000 C   0  0
   15.4700  -15.0500    0.0000 C   0  0
   19.1100  -14.3500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C15042

> <Synonyms>
4-(2-Pyrazinylethenyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(2-Pyrazinylethenyl)phenol

> <Canonical_Smiles>
Oc1ccc(\C=C\c2cnccn2)cc1

> <MMDid>
10784

> <Molecular_Formula>
C12H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.079313

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
    9.2400  -16.8700    0.0000 C   0  0
    9.2400  -18.2700    0.0000 N   0  0
   10.4524  -18.9700    0.0000 C   0  0
   11.6649  -18.2700    0.0000 C   0  0
   11.6649  -16.8700    0.0000 C   0  0
   10.4524  -16.1700    0.0000 C   0  0
   12.8960  -16.1590    0.0000 C   0  0
   14.1012  -16.8547    0.0000 C   0  0
   15.2835  -16.1719    0.0000 C   0  0
   16.4775  -16.8612    0.0000 C   0  0
   17.6899  -16.1612    0.0000 C   0  0
   17.6899  -14.7612    0.0000 C   0  0
   16.4960  -14.0719    0.0000 C   0  0
   15.2835  -14.7719    0.0000 C   0  0
   16.4776  -18.2697    0.0000 O   0  0
   12.8957  -14.7701    0.0000 C   0  0
   11.6714  -14.0634    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  1  0
  7 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C15043

> <Synonyms>
2-[2-(4-Pyridinyl)-1-butenyl]phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-[2-(4-Pyridinyl)-1-butenyl]phenol

> <Canonical_Smiles>
CC\C(=C/c1ccccc1O)\c2ccncc2

> <MMDid>
10785

> <Molecular_Formula>
C15H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.115364

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   18.0795  -17.1156    0.0000 C   0  0
   18.0795  -18.5186    0.0000 N   0  0
   19.2945  -19.2200    0.0000 C   0  0
   20.5095  -18.5186    0.0000 C   0  0
   20.5095  -17.1156    0.0000 C   0  0
   19.2945  -16.4141    0.0000 C   0  0
   21.7432  -16.4031    0.0000 C   0  0
   22.9510  -17.1003    0.0000 C   0  0
   24.1358  -16.4160    0.0000 C   0  0
   25.3323  -17.1068    0.0000 C   0  0
   26.5472  -16.4053    0.0000 C   0  0
   26.5472  -15.0024    0.0000 C   0  0
   25.3508  -14.3116    0.0000 C   0  0
   24.1358  -15.0131    0.0000 C   0  0
   25.3324  -18.5183    0.0000 O   0  0
   21.7429  -15.0113    0.0000 C   0  0
   20.5160  -14.3031    0.0000 C   0  0
   27.7359  -17.0913    0.0000 O   0  0
   26.5643  -19.2290    0.0000 C   0  0
   28.9410  -16.3950    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  1  0
  7 16  1  0
 16 17  1  0
 11 18  1  0
 15 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C15044

> <Synonyms>
2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol
 4-[1-[(2,3-Dimethoxyphenyl)methylene]propyl]pyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol

> <Canonical_Smiles>
CC\C(=C/c1cccc(OC)c1OC)\c2ccncc2

> <MMDid>
10786

> <Molecular_Formula>
C17H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.141579

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   16.8279  -17.1235    0.0000 C   0  0
   16.8279  -18.5272    0.0000 N   0  0
   18.0434  -19.2289    0.0000 C   0  0
   19.2590  -18.5272    0.0000 C   0  0
   19.2590  -17.1235    0.0000 C   0  0
   18.0434  -16.4217    0.0000 C   0  0
   20.4933  -16.4107    0.0000 C   0  0
   21.7016  -17.1082    0.0000 C   0  0
   22.8870  -16.4236    0.0000 C   0  0
   24.0840  -17.1147    0.0000 C   0  0
   25.2995  -16.4129    0.0000 C   0  0
   25.2995  -15.0093    0.0000 C   0  0
   24.1025  -14.3182    0.0000 C   0  0
   22.8870  -15.0201    0.0000 C   0  0
   20.4930  -15.0183    0.0000 C   0  0
   19.2655  -14.3097    0.0000 C   0  0
   26.5019  -14.3148    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  7 15  1  0
 15 16  1  0
 12 17  1  0
M  END
> <Source_Id>
C15045

> <Synonyms>
4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol
 4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol

> <Canonical_Smiles>
CC\C(=C/c1ccc(Cl)cc1)\c2ccncc2

> <MMDid>
10787

> <Molecular_Formula>
C15H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.08147671

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0  2  0  0  0
   21.3624  -16.2234    0.0000 C   0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0
   20.2728  -19.4226    0.0000 C   0  0
   19.1715  -17.5230    0.0000 C   0  0
   20.2552  -16.6780    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0
   25.8261  -16.2177    0.0000 C   0  0
   19.1715  -20.0636    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   24.7189  -14.3121    0.0000 C   0  0
   18.0876  -19.4226    0.0000 C   0  0  2  0  0  0
   23.5943  -14.8118    0.0000 C   0  0
   16.8654  -20.1200    0.0000 O   0  0
   15.6470  -19.4086    0.0000 C   0  0
   14.4640  -20.0838    0.0000 C   0  0
   15.6536  -17.9902    0.0000 O   0  0
   25.9383  -13.6083    0.0000 O   0  0
   23.4859  -13.6006    0.0000 C   0  0
   27.1615  -14.3151    0.0000 C   0  0
   28.3579  -13.6254    0.0000 C   0  0
   27.1607  -15.7500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
  7 13  1  0
  9 10  2  0
 14 15  2  0
 17 19  1  0
  7 20  1  1
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 18 25  1  0
 18 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C15046

> <Synonyms>
Pregna-5,16,20-triene-3beta,20-diol diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregna-5,16,20-triene-3beta,20-diol diacetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(=C)OC(=O)C)[C@@H]3CC=C2C1

> <MMDid>
10788

> <Molecular_Formula>
C25H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.24571

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0  2  0  0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0  1  0  0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -12.7763    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   20.4846  -14.4952    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   26.5500  -14.1220    0.0000 C   0  0
   21.6695  -13.7705    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  6 20  1  1
 14 21  1  1
 14 22  1  6
  6 23  1  6
M  END
> <Source_Id>
C15047

> <Synonyms>
11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol

> <Canonical_Smiles>
C[C@]1(O)C[C@@]2(C)[C@@H](CC[C@]2(C)O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]13

> <MMDid>
10789

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   15.6100  -18.8300    0.0000 C   0  0
   15.6100  -20.2300    0.0000 C   0  0
   16.8224  -20.9300    0.0000 C   0  0
   18.0349  -20.2300    0.0000 C   0  0
   18.0349  -18.8300    0.0000 C   0  0
   16.8224  -18.1300    0.0000 C   0  0
   19.2473  -20.9300    0.0000 C   0  0
   20.4597  -20.2300    0.0000 C   0  0
   20.4597  -18.8300    0.0000 C   0  0
   19.2473  -18.1300    0.0000 O   0  0
   21.6573  -18.1385    0.0000 O   0  0
   14.3976  -18.1300    0.0000 O   0  0
   13.2021  -18.8204    0.0000 C   0  0
   12.0147  -18.1349    0.0000 C   0  0
   13.2020  -20.2297    0.0000 O   0  0
   21.6573  -20.9215    0.0000 C   0  0
   21.6573  -22.3297    0.0000 C   0  0
   22.8698  -23.0297    0.0000 C   0  0
   24.0822  -22.3297    0.0000 C   0  0
   24.0822  -20.9215    0.0000 N   0  0
   22.8697  -20.2215    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
M  END
> <Source_Id>
C15048

> <Synonyms>
7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one

> <Canonical_Smiles>
CC(=O)Oc1ccc2C=C(C(=O)Oc2c1)c3cccnc3

> <MMDid>
10790

> <Molecular_Formula>
C16H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.068809

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   21.7890  -14.9181    0.0000 C   0  0
   19.4637  -14.9181    0.0000 C   0  0
   21.7832  -16.3076    0.0000 C   0  0
   22.8937  -14.2030    0.0000 C   0  0
   19.4519  -16.3018    0.0000 C   0  0
   18.1960  -14.2145    0.0000 C   0  0
   20.5913  -17.0112    0.0000 O   0  0
   22.9925  -17.0053    0.0000 C   0  0
   24.0449  -14.8483    0.0000 C   0  0
   22.9113  -13.0343    0.0000 O   0  0
   18.1786  -16.9879    0.0000 C   0  0
   16.9925  -14.9005    0.0000 C   0  0
   22.9925  -18.3948    0.0000 C   0  0
   23.9866  -16.1624    0.0000 C   0  0
   25.1726  -14.1796    0.0000 C   0  0
   16.9808  -16.2843    0.0000 C   0  0
   25.2076  -16.8077    0.0000 C   0  0
   26.3939  -14.8193    0.0000 C   0  0
   26.4172  -16.1333    0.0000 C   0  0
   27.5448  -16.8077    0.0000 O   0  0
   24.2102  -19.0979    0.0000 C   0  0
   24.2100  -20.4853    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
  5  7  1  0
 12 16  1  0
 18 19  1  0
 13 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15049

> <Synonyms>
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone
 2-Butyl-3-(4-hydroxybenzoyl)benzofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone

> <Canonical_Smiles>
CCCCc1oc2ccccc2c1C(=O)c3ccc(O)cc3

> <MMDid>
10791

> <Molecular_Formula>
C19H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.125595

$$$$

  SciTegic01210910582D

 28 30  0  0  0  0            999 V2000
   13.9811  -11.5399    0.0000 C   0  0
   13.9811  -12.9386    0.0000 C   0  0
   15.1924  -13.6381    0.0000 C   0  0
   16.4040  -12.9386    0.0000 C   0  0
   16.4040  -11.5399    0.0000 C   0  0
   15.1924  -10.8404    0.0000 O   0  0
   12.7697  -10.8404    0.0000 C   0  0
   11.5581  -11.5399    0.0000 C   0  0
   11.5581  -12.9386    0.0000 C   0  0
   12.7697  -13.6381    0.0000 C   0  0
   10.3548  -10.8453    0.0000 O   0  0
   17.6178  -13.6395    0.0000 C   0  0
   15.1922  -15.0611    0.0000 C   0  0
   17.6183  -15.0607    0.0000 C   0  0
   18.8317  -15.7607    0.0000 C   0  0
   20.0447  -15.0598    0.0000 C   0  0
   20.0442  -13.6387    0.0000 C   0  0
   18.8307  -12.9386    0.0000 C   0  0
   21.2514  -15.7560    0.0000 O   0  0
   17.1868  -10.3970    0.0000 C   0  0
   17.6171  -12.2403    0.0000 C   0  0
    9.1471  -11.5428    0.0000 C   0  0
    7.9646  -10.8603    0.0000 C   0  0
    9.1469  -12.9595    0.0000 O   0  0
   13.9828  -15.7591    0.0000 C   0  0
   22.4875  -15.0416    0.0000 C   0  0
   23.6906  -15.7356    0.0000 C   0  0
   22.4869  -13.6501    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 19 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C15050

> <Synonyms>
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate
 4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
CCC1=C(c2ccc(OC(=O)C)cc2)C(C)(C)Oc3cc(OC(=O)C)ccc13

> <MMDid>
10792

> <Molecular_Formula>
C23H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.162375

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   21.6111  -13.0799    0.0000 C   0  0
   21.6111  -14.4786    0.0000 C   0  0
   22.8224  -15.1781    0.0000 C   0  0
   24.0340  -14.4786    0.0000 C   0  0
   24.0340  -13.0799    0.0000 C   0  0
   22.8224  -12.3804    0.0000 O   0  0
   20.3997  -12.3804    0.0000 C   0  0
   19.1881  -13.0799    0.0000 C   0  0
   19.1881  -14.4786    0.0000 C   0  0
   20.3997  -15.1781    0.0000 C   0  0
   17.9848  -12.3853    0.0000 O   0  0
   25.2478  -15.1795    0.0000 C   0  0
   22.8222  -16.6011    0.0000 C   0  0
   25.2483  -16.6007    0.0000 C   0  0
   26.4617  -17.3007    0.0000 C   0  0
   27.6747  -16.5998    0.0000 C   0  0
   27.6742  -15.1787    0.0000 C   0  0
   26.4607  -14.4786    0.0000 C   0  0
   28.8814  -17.2960    0.0000 O   0  0
   28.8820  -18.7021    0.0000 C   0  0
   21.6128  -17.2991    0.0000 C   0  0
   21.6127  -18.6899    0.0000 C   0  0
   25.2240  -12.3928    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
  5 23  2  0
M  END
> <Source_Id>
C15051

> <Synonyms>
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one
 7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one

> <Canonical_Smiles>
CCCC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(OC)cc3

> <MMDid>
10793

> <Molecular_Formula>
C19H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.12051

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   17.4447  -15.0005    0.0000 C   0  0
   17.4447  -16.4022    0.0000 C   0  0
   18.6586  -17.1031    0.0000 C   0  0
   19.8727  -16.4022    0.0000 C   0  0
   19.8727  -15.0005    0.0000 C   0  0
   18.6586  -14.2996    0.0000 C   0  0
   21.0866  -17.1031    0.0000 C   0  0
   22.3005  -16.4022    0.0000 C   0  0
   22.3005  -15.0005    0.0000 C   0  0
   21.0866  -14.2996    0.0000 O   0  0
   23.4997  -17.0946    0.0000 C   0  0
   23.4997  -18.5046    0.0000 C   0  0
   24.7137  -19.2055    0.0000 C   0  0
   25.9276  -18.5046    0.0000 C   0  0
   25.9276  -17.0946    0.0000 C   0  0
   24.7136  -16.3937    0.0000 C   0  0
   21.0866  -18.5049    0.0000 C   0  0
   23.4997  -14.3081    0.0000 O   0  0
   16.2307  -14.2996    0.0000 O   0  0
   27.1401  -19.2046    0.0000 O   0  0
   28.3361  -18.5139    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  1  0
  9 18  2  0
  1 19  1  0
 14 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C15052

> <Synonyms>
7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin
 7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C)c3ccc(O)cc3OC2=O

> <MMDid>
10794

> <Molecular_Formula>
C17H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.08921

$$$$

  SciTegic01210910582D

 27 29  0  0  0  0            999 V2000
   20.4185  -15.1778    0.0000 C   0  0
   20.4185  -16.5762    0.0000 C   0  0
   21.6296  -17.2756    0.0000 C   0  0
   22.8410  -16.5762    0.0000 C   0  0
   22.8410  -15.1778    0.0000 C   0  0
   21.6296  -14.4784    0.0000 O   0  0
   19.2074  -14.4784    0.0000 C   0  0
   17.9960  -15.1778    0.0000 C   0  0
   17.9960  -16.5762    0.0000 C   0  0
   19.2074  -17.2756    0.0000 C   0  0
   16.7929  -14.4833    0.0000 O   0  0
   24.0546  -17.2770    0.0000 C   0  0
   21.6294  -18.6983    0.0000 C   0  0
   24.0551  -18.6979    0.0000 C   0  0
   25.2682  -19.3978    0.0000 C   0  0
   26.4810  -18.6970    0.0000 C   0  0
   26.4805  -17.2762    0.0000 C   0  0
   25.2672  -16.5762    0.0000 C   0  0
   27.6875  -19.3931    0.0000 O   0  0
   23.6236  -14.0351    0.0000 C   0  0
   24.0539  -15.8781    0.0000 C   0  0
   15.5854  -15.1807    0.0000 C   0  0
   14.4031  -14.4983    0.0000 C   0  0
   15.5852  -16.5971    0.0000 O   0  0
   20.4202  -19.3962    0.0000 C   0  0
   28.9234  -18.6788    0.0000 C   0  0
   20.4200  -20.7899    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 19 26  1  0
 25 27  1  0
M  END
> <Source_Id>
C15053

> <Synonyms>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
CCCC1=C(c2ccc(OC)cc2)C(C)(C)Oc3cc(OC(=O)C)ccc13

> <MMDid>
10795

> <Molecular_Formula>
C23H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.18311

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   21.0416  -14.5426    0.0000 C   0  0
   21.0416  -15.9406    0.0000 C   0  0
   22.2522  -16.6397    0.0000 C   0  0
   23.4632  -15.9406    0.0000 C   0  0
   23.4632  -14.5426    0.0000 C   0  0
   22.2522  -13.8435    0.0000 O   0  0
   19.8309  -13.8435    0.0000 C   0  0
   18.6199  -14.5426    0.0000 C   0  0
   18.6199  -15.9406    0.0000 C   0  0
   19.8309  -16.6397    0.0000 C   0  0
   17.4172  -13.8484    0.0000 O   0  0
   22.2521  -18.0600    0.0000 C   0  0
   21.0455  -18.7564    0.0000 C   0  0
   24.6740  -16.6396    0.0000 C   0  0
   24.6744  -18.0596    0.0000 C   0  0
   25.8871  -18.7592    0.0000 C   0  0
   27.0993  -18.0588    0.0000 C   0  0
   27.0988  -16.6388    0.0000 C   0  0
   25.8862  -15.9392    0.0000 C   0  0
   28.3055  -18.7547    0.0000 O   0  0
   29.4962  -18.0666    0.0000 C   0  0
   24.1632  -13.3302    0.0000 C   0  0
   24.8155  -14.9050    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
 20 21  1  0
  5 22  1  0
  5 23  1  0
M  END
> <Source_Id>
C15054

> <Synonyms>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol

> <Canonical_Smiles>
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc3cc(O)ccc13

> <MMDid>
10796

> <Molecular_Formula>
C20H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.156895

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   21.0416  -14.5426    0.0000 C   0  0
   21.0416  -15.9406    0.0000 C   0  0
   22.2522  -16.6397    0.0000 C   0  0
   23.4632  -15.9406    0.0000 C   0  0
   23.4632  -14.5426    0.0000 C   0  0
   22.2522  -13.8435    0.0000 O   0  0
   19.8309  -13.8435    0.0000 C   0  0
   18.6199  -14.5426    0.0000 C   0  0
   18.6199  -15.9406    0.0000 C   0  0
   19.8309  -16.6397    0.0000 C   0  0
   17.4172  -13.8484    0.0000 O   0  0
   24.6764  -16.6411    0.0000 C   0  0
   22.2521  -18.0619    0.0000 C   0  0
   24.6769  -18.0615    0.0000 C   0  0
   25.8896  -18.7612    0.0000 C   0  0
   27.1020  -18.0606    0.0000 C   0  0
   27.1015  -16.6403    0.0000 C   0  0
   25.8886  -15.9406    0.0000 C   0  0
   28.3081  -18.7565    0.0000 O   0  0
   24.2456  -13.4003    0.0000 C   0  0
   24.6757  -15.2427    0.0000 C   0  0
   16.2101  -14.5455    0.0000 C   0  0
   15.0282  -13.8634    0.0000 C   0  0
   16.2099  -15.9615    0.0000 O   0  0
   21.0433  -18.7596    0.0000 C   0  0
   29.5436  -18.0425    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 19 26  1  0
M  END
> <Source_Id>
C15055

> <Synonyms>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc3cc(OC(=O)C)ccc13

> <MMDid>
10797

> <Molecular_Formula>
C22H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.16746

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   21.0416  -14.5426    0.0000 C   0  0
   21.0416  -15.9406    0.0000 C   0  0
   22.2522  -16.6397    0.0000 C   0  0
   23.4632  -15.9406    0.0000 C   0  0
   23.4632  -14.5426    0.0000 C   0  0
   22.2522  -13.8435    0.0000 O   0  0
   19.8309  -13.8435    0.0000 C   0  0
   18.6199  -14.5426    0.0000 C   0  0
   18.6199  -15.9406    0.0000 C   0  0
   19.8309  -16.6397    0.0000 C   0  0
   17.4172  -13.8484    0.0000 O   0  0
   24.6764  -16.6411    0.0000 C   0  0
   22.2521  -18.0619    0.0000 C   0  0
   24.6769  -18.0615    0.0000 C   0  0
   25.8896  -18.7612    0.0000 C   0  0
   27.1020  -18.0606    0.0000 C   0  0
   27.1015  -16.6403    0.0000 C   0  0
   25.8886  -15.9406    0.0000 C   0  0
   28.3081  -18.7565    0.0000 F   0  0
   24.2456  -13.4003    0.0000 C   0  0
   24.6757  -15.2427    0.0000 C   0  0
   16.2101  -14.5455    0.0000 C   0  0
   15.0282  -13.8634    0.0000 C   0  0
   16.2099  -15.9615    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15056

> <Synonyms>
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
CC(=O)Oc1ccc2C(=C(c3ccc(F)cc3)C(C)(C)Oc2c1)C

> <MMDid>
10798

> <Molecular_Formula>
C20H19FO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1318232

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   25.2047  -13.0900    0.0000 O   0  0
   16.9852  -19.2459    0.0000 O   0  0
   15.7966  -18.5517    0.0000 C   0  0
   14.5991  -19.2352    0.0000 C   0  0
   26.4171  -12.3981    0.0000 C   0  0
   27.6022  -13.0904    0.0000 C   0  0
   28.8015  -12.4060    0.0000 C   0  0
   26.4244  -10.9904    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  2  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
M  END
> <Source_Id>
C15057

> <Synonyms>
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate

> <Canonical_Smiles>
CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1

> <MMDid>
10799

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0  1  0  0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0  2  0  0  0
   18.2203  -18.5409    0.0000 C   0  0  2  0  0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   17.0026  -16.4945    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 18 22  1  6
M  END
> <Source_Id>
C15058

> <Synonyms>
2alpha-Methyl-5alpha-androstane-3beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Methyl-5alpha-androstane-3beta,17beta-diol

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@H]1O

> <MMDid>
10800

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   21.0416  -14.5426    0.0000 C   0  0
   21.0416  -15.9406    0.0000 C   0  0
   22.2522  -16.6397    0.0000 C   0  0
   23.4632  -15.9406    0.0000 C   0  0
   23.4632  -14.5426    0.0000 C   0  0
   22.2522  -13.8435    0.0000 O   0  0
   19.8309  -13.8435    0.0000 C   0  0
   18.6199  -14.5426    0.0000 C   0  0
   18.6199  -15.9406    0.0000 C   0  0
   19.8309  -16.6397    0.0000 C   0  0
   17.4172  -13.8484    0.0000 O   0  0
   24.6764  -16.6411    0.0000 C   0  0
   22.2521  -18.0619    0.0000 C   0  0
   24.6769  -18.0615    0.0000 C   0  0
   25.8896  -18.7612    0.0000 C   0  0
   27.1020  -18.0606    0.0000 C   0  0
   27.1015  -16.6403    0.0000 C   0  0
   25.8886  -15.9406    0.0000 C   0  0
   28.3081  -18.7565    0.0000 O   0  0
   24.2456  -13.4003    0.0000 C   0  0
   24.6757  -15.2427    0.0000 C   0  0
   16.2101  -14.5455    0.0000 C   0  0
   15.0282  -13.8634    0.0000 C   0  0
   16.2099  -15.9615    0.0000 O   0  0
   29.5436  -18.0425    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
M  END
> <Source_Id>
C15059

> <Synonyms>
2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2,4-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C)c3ccc(OC(=O)C)cc3OC2(C)C

> <MMDid>
10801

> <Molecular_Formula>
C21H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.15181

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   21.0416  -14.5426    0.0000 C   0  0
   21.0416  -15.9406    0.0000 C   0  0
   22.2522  -16.6397    0.0000 C   0  0
   23.4632  -15.9406    0.0000 C   0  0
   23.4632  -14.5426    0.0000 C   0  0
   22.2522  -13.8435    0.0000 O   0  0
   19.8309  -13.8435    0.0000 C   0  0
   18.6199  -14.5426    0.0000 C   0  0
   18.6199  -15.9406    0.0000 C   0  0
   19.8309  -16.6397    0.0000 C   0  0
   17.4172  -13.8484    0.0000 O   0  0
   24.6764  -16.6411    0.0000 C   0  0
   22.2521  -18.0619    0.0000 C   0  0
   24.6769  -18.0615    0.0000 C   0  0
   25.8896  -18.7612    0.0000 C   0  0
   27.1020  -18.0606    0.0000 C   0  0
   27.1015  -16.6403    0.0000 C   0  0
   25.8886  -15.9406    0.0000 C   0  0
   28.3081  -18.7565    0.0000 O   0  0
   24.2456  -13.4003    0.0000 C   0  0
   24.6757  -15.2427    0.0000 C   0  0
   16.2101  -14.5455    0.0000 C   0  0
   29.5436  -18.0425    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 19 23  1  0
M  END
> <Source_Id>
C15060

> <Synonyms>
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2(C)C

> <MMDid>
10802

> <Molecular_Formula>
C20H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.156895

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   21.0416  -14.5426    0.0000 C   0  0
   21.0416  -15.9406    0.0000 C   0  0
   22.2522  -16.6397    0.0000 C   0  0
   23.4632  -15.9406    0.0000 C   0  0
   23.4632  -14.5426    0.0000 C   0  0
   22.2522  -13.8435    0.0000 O   0  0
   19.8309  -13.8435    0.0000 C   0  0
   18.6199  -14.5426    0.0000 C   0  0
   18.6199  -15.9406    0.0000 C   0  0
   19.8309  -16.6397    0.0000 C   0  0
   17.4172  -13.8484    0.0000 O   0  0
   24.6764  -16.6411    0.0000 C   0  0
   22.2521  -18.0619    0.0000 C   0  0
   24.6769  -18.0615    0.0000 C   0  0
   25.8896  -18.7612    0.0000 C   0  0
   27.1020  -18.0606    0.0000 C   0  0
   27.1015  -16.6403    0.0000 C   0  0
   25.8886  -15.9406    0.0000 C   0  0
   28.3081  -18.7565    0.0000 O   0  0
   24.2456  -13.4003    0.0000 C   0  0
   24.6757  -15.2427    0.0000 C   0  0
   16.2101  -14.5455    0.0000 C   0  0
   15.0282  -13.8634    0.0000 C   0  0
   16.2099  -15.9615    0.0000 O   0  0
   29.5436  -18.0425    0.0000 C   0  0
   25.6135  -13.5052    0.0000 C   0  0
   26.4039  -12.3500    0.0000 C   0  0
   27.7834  -12.4554    0.0000 C   0  0
   25.9058  -14.5320    0.0000 C   0  0
   27.1261  -15.2358    0.0000 C   0  0
   28.3525  -14.5265    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  4 12  1  0
  3 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 16 19  1  0
  5 20  1  0
  5 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source_Id>
C15061

> <Synonyms>
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate

> <Canonical_Smiles>
CCCCC1(CCCC)Oc2cc(OC(=O)C)ccc2C(=C1c3ccc(OC)cc3)C

> <MMDid>
10803

> <Molecular_Formula>
C27H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.24571

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0  1  0  0  0
   22.8605  -17.4668    0.0000 C   0  0  1  0  0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6936  -16.7760    0.0000 C   0  0  1  0  0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0  2  0  0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.7054  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   25.2356  -13.3705    0.0000 O   0  0
   16.9084  -19.5140    0.0000 O   0  0
   15.7189  -18.8452    0.0000 C   0  0
   26.5701  -14.7021    0.0000 C   0  0
   27.9924  -14.6898    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  1  1
 18 20  1  0
 20 21  1  0
  8 22  1  6
 22 23  3  0
M  END
> <Source_Id>
C15062

> <Synonyms>
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#N)[C@@H]3CCc2c1

> <MMDid>
10804

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0
   22.8605  -17.4668    0.0000 C   0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6936  -16.7760    0.0000 C   0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0  2  0  0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.7054  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   25.1709  -17.4882    0.0000 C   0  0
   25.2356  -13.3705    0.0000 O   0  0
   16.9084  -19.5140    0.0000 O   0  0
   15.7189  -18.8452    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  4 19  1  0
 19  1  2  0
  8 20  1  1
 18 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15063

> <Synonyms>
3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol

> <Canonical_Smiles>
COc1ccc2C3=C(CCc2c1)C4=CCC[C@H](O)[C@@]4(C)CC3

> <MMDid>
10805

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 C   0  0
   26.4171  -12.3981    0.0000 O   0  0
   27.6022  -13.0904    0.0000 C   0  0
   28.8015  -12.4060    0.0000 C   0  0
   27.5951  -14.4899    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C15064

> <Synonyms>
17beta-(Hydroxymethyl)androst-4-en-3-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-(Hydroxymethyl)androst-4-en-3-one acetate

> <Canonical_Smiles>
CC(=O)OC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10806

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0  2  0  0  0
   21.3624  -16.2234    0.0000 C   0  0  2  0  0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0
   20.2728  -19.4226    0.0000 C   0  0
   19.1715  -17.5230    0.0000 C   0  0
   20.2552  -16.6780    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0  2  0  0  0
   25.8261  -16.2177    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   24.7189  -14.3121    0.0000 C   0  0
   18.0876  -19.4226    0.0000 C   0  0
   25.8087  -13.6945    0.0000 C   0  0
   21.3683  -18.7583    0.0000 F   0  0
   23.5943  -14.8118    0.0000 C   0  0
   16.8439  -17.4364    0.0000 O   0  0
   23.4886  -13.5957    0.0000 O   0  0
   20.1454  -15.5267    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 14 17  1  1
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 16 18  1  0
  2 20  1  6
  7 21  1  1
 18 10  2  0
 16 22  2  0
 17 23  2  0
  6 24  1  1
M  END
> <Source_Id>
C15065

> <Synonyms>
9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
10807

> <Molecular_Formula>
C20H27FO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1944232

$$$$

  SciTegic01210910582D

 26 27  0  0  0  0            999 V2000
   21.6518  -16.0563    0.0000 C   0  0
   21.6631  -17.4502    0.0000 C   0  0
   20.4328  -15.3622    0.0000 C   0  0
   22.8764  -18.1500    0.0000 C   0  0
   19.2195  -16.0563    0.0000 C   0  0
   20.4328  -13.9568    0.0000 C   0  0
   22.8764  -19.5498    0.0000 C   0  0
   24.0895  -17.4443    0.0000 C   0  0
   18.0066  -15.3622    0.0000 C   0  0
   19.2195  -13.2510    0.0000 C   0  0
   24.0954  -20.2496    0.0000 C   0  0
   25.3083  -18.1441    0.0000 C   0  0
   18.0066  -13.9568    0.0000 C   0  0
   25.3083  -19.5438    0.0000 C   0  0
   22.8731  -15.3394    0.0000 C   0  0
   24.0912  -16.0310    0.0000 C   0  0
   20.4516  -18.1566    0.0000 C   0  0
   19.2559  -17.4729    0.0000 C   0  0
   16.8027  -13.2643    0.0000 O   0  0
   26.5382  -20.2509    0.0000 O   0  0
   27.7218  -19.5645    0.0000 C   0  0
   15.6044  -13.9584    0.0000 C   0  0
   14.3831  -13.2557    0.0000 C   0  0
   28.9192  -20.2524    0.0000 C   0  0
   30.1317  -20.9524    0.0000 C   0  0
   13.1706  -12.5557    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 11 14  2  0
 10 13  1  0
 12 14  1  0
  1 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 13 19  1  0
 14 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  3  0
 23 26  3  0
M  END
> <Source_Id>
C15066

> <Synonyms>
alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(OCC#C)cc1)\c2ccc(OCC#C)cc2

> <MMDid>
10808

> <Molecular_Formula>
C24H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.17763

$$$$

  SciTegic01210910582D

 30 32  0  0  0  0            999 V2000
   15.0671  -19.1527    0.0000 C   0  0
   15.0671  -20.5415    0.0000 C   0  0
   16.2477  -21.2359    0.0000 C   0  0
   17.4284  -20.5415    0.0000 C   0  0
   17.4284  -19.1527    0.0000 C   0  0
   16.2477  -18.4582    0.0000 C   0  0
   18.6783  -18.4582    0.0000 C   0  0
   19.8589  -19.1527    0.0000 C   0  0
   17.4284  -17.7637    0.0000 C   0  0
   19.8589  -17.7637    0.0000 O   0  0
   19.8589  -20.5415    0.0000 C   0  0
   21.0396  -21.2359    0.0000 C   0  0
   22.2894  -20.5415    0.0000 C   0  0
   22.2894  -19.1527    0.0000 C   0  0
   21.0396  -18.4582    0.0000 C   0  0
   17.4110  -16.3476    0.0000 C   0  0
   23.4968  -21.2519    0.0000 O   0  0
   24.7071  -20.5663    0.0000 C   0  0
   18.6068  -15.6378    0.0000 C   0  0
   18.5897  -14.2403    0.0000 C   0  0
   17.3712  -13.5564    0.0000 C   0  0
   16.1058  -14.2662    0.0000 C   0  0
   16.1228  -15.6636    0.0000 C   0  0
   25.9238  -21.2825    0.0000 C   0  0
   27.1316  -20.5989    0.0000 N   0  0
   28.3287  -21.3039    0.0000 C   0  0
   29.5237  -20.6276    0.0000 C   0  0
   17.3548  -12.1466    0.0000 Cl  0  0
   27.1437  -19.1669    0.0000 C   0  0
   28.3594  -18.4785    0.0000 C   0  0
  2  3  1  0
  7  8  1  0
  3  4  2  0
  7  9  1  0
  4  5  1  0
  7 10  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  8  1  0
  5  7  1  0
  9 16  1  0
 13 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 25 29  1  0
 29 30  1  0
M  END
> <Source_Id>
C15067

> <Synonyms>
4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha- phenylbenzeneethanol

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccccc3

> <MMDid>
10809

> <Molecular_Formula>
C26H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.19650671

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0  1  0  0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 O   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   26.4171  -12.3981    0.0000 C   0  0
   27.6022  -13.0904    0.0000 C   0  0
   26.4244  -10.9904    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15068

> <Synonyms>
17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10810

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   17.2900  -17.6400    0.0000 C   0  0
   17.2900  -19.0400    0.0000 C   0  0
   18.5024  -19.7400    0.0000 C   0  0
   19.7149  -19.0400    0.0000 C   0  0
   19.7149  -17.6400    0.0000 C   0  0
   18.5024  -16.9400    0.0000 C   0  0
   20.9460  -16.9290    0.0000 C   0  0
   22.1512  -17.6247    0.0000 C   0  0
   22.1516  -19.0396    0.0000 C   0  0
   23.3642  -19.7393    0.0000 C   0  0
   24.5765  -19.0389    0.0000 C   0  0
   24.5760  -17.6239    0.0000 C   0  0
   23.3634  -16.9243    0.0000 C   0  0
   16.0776  -19.7400    0.0000 O   0  0
   25.7847  -19.7360    0.0000 O   0  0
   20.9457  -15.5401    0.0000 C   0  0
   22.1462  -14.8466    0.0000 C   0  0
   22.1461  -13.4402    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  2 14  1  0
 11 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C15069

> <Synonyms>
4,4'-(Butane-1,1-diyl)diphenol
 1,1-Bis(4-hydroxyphenyl)butane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-(Butane-1,1-diyl)diphenol

> <Canonical_Smiles>
CCCC(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
10811

> <Molecular_Formula>
C16H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.13068

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0  1  0  0  0
   22.8605  -17.4668    0.0000 C   0  0  1  0  0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6236  -16.7760    0.0000 C   0  0  1  0  0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0  2  0  0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.6354  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   16.9084  -19.5140    0.0000 O   0  0
   25.1656  -13.3705    0.0000 O   0  0
   19.3573  -15.4005    0.0000 C   0  0
   26.5701  -14.4221    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 15 21  1  0
  8 22  1  6
M  END
> <Source_Id>
C15070

> <Synonyms>
17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one

> <Canonical_Smiles>
CC1CC(=O)CC2=C1[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC2

> <MMDid>
10812

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0  2  0  0  0
   21.3624  -16.2234    0.0000 C   0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0  2  0  0  0
   20.2728  -19.4226    0.0000 C   0  0  1  0  0  0
   19.1715  -17.5230    0.0000 C   0  0
   20.2552  -16.6780    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0  2  0  0  0
   25.8261  -16.2177    0.0000 C   0  0
   19.1715  -20.0636    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   24.7189  -14.3121    0.0000 C   0  0
   18.0876  -19.4226    0.0000 C   0  0
   25.8087  -13.6945    0.0000 C   0  0
   20.2669  -20.6814    0.0000 O   0  0
   23.5943  -14.8118    0.0000 C   0  0
   16.8654  -20.1200    0.0000 O   0  0
   23.4886  -13.5957    0.0000 O   0  0
   21.3800  -21.4519    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
 10 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  9 25  1  1
M  END
> <Source_Id>
C15071

> <Synonyms>
6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10813

> <Molecular_Formula>
C21H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.2257232

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0  2  0  0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -16.1373    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   21.6877  -17.8565    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  9 21  1  1
 12 21  1  0
 14 22  1  1
M  END
> <Source_Id>
C15072

> <Synonyms>
6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2O

> <MMDid>
10814

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0
   21.3624  -16.2234    0.0000 C   0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0
   20.2728  -19.4226    0.0000 C   0  0
   19.1715  -17.5230    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0  2  0  0  0
   25.8261  -16.2177    0.0000 C   0  0
   19.1715  -20.0636    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   18.0876  -19.4226    0.0000 C   0  0
   23.5943  -14.8118    0.0000 C   0  0
   16.8654  -20.1200    0.0000 O   0  0
   24.7189  -14.1708    0.0000 O   0  0
   25.9312  -15.2084    0.0000 C   0  0
   27.0735  -14.8461    0.0000 C   0  0
   28.1131  -15.7956    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 15 17  2  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 17  1  0
  7 18  1  1
 17 19  1  0
 13 20  1  1
 13 21  1  6
 21 22  3  0
 22 23  1  0
M  END
> <Source_Id>
C15073

> <Synonyms>
17alpha-Chloroethynylestradiol
 21-Chloro-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Chloroethynylestradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCl

> <MMDid>
10815

> <Molecular_Formula>
C20H23ClO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.13865771

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  1  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0  2  0  0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   27.5900  -14.4690    0.0000 F   0  0
   25.2047  -13.0900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 16 21  1  6
 14 22  1  6
M  END
> <Source_Id>
C15074

> <Synonyms>
16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](F)[C@H]2O

> <MMDid>
10816

> <Molecular_Formula>
C19H27FO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.1995082

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   25.4800  -20.3000    0.0000 C   0  0
   25.4800  -21.7000    0.0000 C   0  0
   26.6924  -22.4000    0.0000 C   0  0
   27.9049  -21.7000    0.0000 C   0  0
   27.9049  -20.3000    0.0000 C   0  0
   26.6924  -19.6000    0.0000 C   0  0
   29.1360  -19.5890    0.0000 C   0  0
   24.2676  -22.4000    0.0000 O   0  0
   30.3412  -20.2847    0.0000 C   0  0
   29.1357  -18.2001    0.0000 O   0  0
   31.5235  -19.6019    0.0000 C   0  0
   32.7175  -20.2912    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C15075

> <Synonyms>
3-Fluoro-1-(4-hydroxyphenyl)-1-propanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluoro-1-(4-hydroxyphenyl)-1-propanone

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)CCF

> <MMDid>
10817

> <Molecular_Formula>
C9H9FO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.0586582

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   20.4708  -16.4246    0.0000 C   0  0
   20.4708  -17.8218    0.0000 C   0  0
   21.6809  -18.5205    0.0000 C   0  0
   22.8913  -17.8218    0.0000 C   0  0
   22.8913  -16.4246    0.0000 C   0  0
   21.6809  -15.7258    0.0000 O   0  0
   19.2606  -15.7258    0.0000 C   0  0
   18.0502  -16.4246    0.0000 C   0  0
   18.0502  -17.8218    0.0000 C   0  0
   19.2606  -18.5205    0.0000 C   0  0
   16.8213  -15.7147    0.0000 O   0  0
   16.8213  -18.5316    0.0000 O   0  0
   19.2606  -19.9179    0.0000 O   0  0
   21.6808  -19.9389    0.0000 O   0  0
   18.0263  -20.6301    0.0000 C   0  0
   15.6010  -17.8272    0.0000 C   0  0
   16.8222  -14.2802    0.0000 C   0  0
   24.1149  -18.5280    0.0000 C   0  0
   24.0456  -19.9495    0.0000 C   0  0
   25.3284  -20.6489    0.0000 C   0  0
   26.5405  -19.9483    0.0000 C   0  0
   26.5397  -18.5268    0.0000 C   0  0
   25.3269  -17.8274    0.0000 C   0  0
   27.7461  -20.6436    0.0000 O   0  0
   28.9358  -19.9558    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  3 14  2  0
 13 15  1  0
 12 16  1  0
 11 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
M  END
> <Source_Id>
C15076

> <Synonyms>
3-(4-Methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
 5,6,7,4'-Tetramethoxyisoflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(4-Methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(OC)c(OC)c(OC)c3C2=O

> <MMDid>
10818

> <Molecular_Formula>
C19H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.11034

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
    9.6600  -11.7600    0.0000 C   0  0
    9.6600  -13.1600    0.0000 C   0  0
   10.8724  -13.8600    0.0000 C   0  0
   12.0849  -13.1600    0.0000 C   0  0
   12.0849  -11.7600    0.0000 C   0  0
   10.8724  -11.0600    0.0000 C   0  0
   13.3160  -11.0490    0.0000 C   0  0
   14.5212  -11.7447    0.0000 C   0  0
   13.3157   -9.6601    0.0000 O   0  0
   15.7035  -11.0619    0.0000 C   0  0
   16.8975  -11.7512    0.0000 S   0  0
   18.0854  -11.0652    0.0000 C   0  0
   19.2765  -11.7529    0.0000 C   0  0
   20.4890  -11.0529    0.0000 C   0  0
   20.4890   -9.6529    0.0000 C   0  0
   19.2979   -8.9652    0.0000 C   0  0
   18.0855   -9.6652    0.0000 C   0  0
   15.5675  -12.8712    0.0000 O   0  0
   18.3675  -12.9412    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 11 18  2  0
 11 19  2  0
M  END
> <Source_Id>
C15077

> <Synonyms>
1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one
 3-(Phenylsulfonyl)acrylophenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one

> <Canonical_Smiles>
O=C(\C=C\S(=O)(=O)c1ccccc1)c2ccccc2

> <MMDid>
10819

> <Molecular_Formula>
C15H12O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.050716

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0  1  0  0  0
   22.8605  -17.4668    0.0000 C   0  0  1  0  0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6936  -16.7760    0.0000 C   0  0  1  0  0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.7054  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   27.6113  -14.7856    0.0000 N   0  0
   25.1656  -13.3705    0.0000 O   0  0
   16.9084  -19.5139    0.0000 O   0  0
   15.7189  -18.8452    0.0000 C   0  0
   28.7843  -15.4839    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 10 19  2  0
  8 20  2  0
 18 21  1  0
 21 22  1  0
 19 23  1  0
M  END
> <Source_Id>
C15078

> <Synonyms>
3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime
 3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C\C(=N/O)\C4=O)[C@@H]3CCc2c1

> <MMDid>
10820

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0  2  0  0  0
   21.3624  -16.2234    0.0000 C   0  0  2  0  0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0
   20.2728  -19.4226    0.0000 C   0  0
   19.1715  -17.5230    0.0000 C   0  0
   20.2552  -16.6780    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0
   25.8261  -16.2177    0.0000 C   0  0
   19.1715  -20.0636    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   24.7189  -14.3121    0.0000 C   0  0
   18.0876  -19.4226    0.0000 C   0  0
   25.8087  -13.6945    0.0000 C   0  0
   21.3683  -18.7583    0.0000 F   0  0
   23.5943  -14.8118    0.0000 C   0  0
   16.8654  -20.1200    0.0000 O   0  0
   23.4886  -13.5957    0.0000 O   0  0
   20.1453  -15.5267    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  2  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
M  END
> <Source_Id>
C15079

> <Synonyms>
9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione

> <Canonical_Smiles>
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
10821

> <Molecular_Formula>
C21H27FO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.1944232

$$$$

  SciTegic01210910582D

 33 35  0  0  0  0            999 V2000
   16.4500  -18.1300    0.0000 C   0  0
   16.4500  -16.7300    0.0000 C   0  0
   17.6400  -16.0300    0.0000 C   0  0
   18.9000  -16.7300    0.0000 C   0  0
   18.9000  -18.1300    0.0000 C   0  0
   17.6400  -18.8300    0.0000 C   0  0
   20.0900  -18.8300    0.0000 C   0  0
   21.2800  -18.1300    0.0000 C   0  0
   22.4700  -18.8300    0.0000 C   0  0
   23.6600  -18.1300    0.0000 C   0  0
   22.4700  -20.2300    0.0000 O   0  0
   23.6600  -16.7300    0.0000 C   0  0
   24.9200  -16.0300    0.0000 C   0  0
   26.1100  -16.7300    0.0000 C   0  0
   26.1100  -18.1300    0.0000 C   0  0
   24.9200  -18.8300    0.0000 C   0  0
   24.9372  -14.6301    0.0000 O   0  0
   22.4534  -16.0200    0.0000 O   0  0
   27.3253  -16.0349    0.0000 O   0  0
   27.3253  -18.8251    0.0000 O   0  0
   24.9372  -20.2299    0.0000 O   0  0
   15.2347  -16.0349    0.0000 O   0  0
   26.1451  -13.9524    0.0000 C   0  0
   28.5137  -16.7277    0.0000 C   0  0
   22.4649  -14.6300    0.0000 C   0  0
   27.3312  -20.2297    0.0000 C   0  0
   14.0462  -16.7277    0.0000 C   0  0
   12.8499  -16.0434    0.0000 C   0  0
   12.9139  -14.6305    0.0000 C   0  0
   11.6285  -13.9356    0.0000 C   0  0
   10.4191  -14.6408    0.0000 C   0  0
   10.4251  -16.0537    0.0000 C   0  0
   11.6405  -16.7486    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 16  1  0
 13 17  1  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
  2 22  1  0
 17 23  1  0
 19 24  1  0
 18 25  1  0
 20 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 28 33  1  0
M  END
> <Source_Id>
C15080

> <Synonyms>
4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone

> <Canonical_Smiles>
COc1c(O)c(C(=O)\C=C\c2ccc(OCc3ccccc3)cc2)c(OC)c(OC)c1OC

> <MMDid>
10822

> <Molecular_Formula>
C26H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.167855

$$$$

  SciTegic01210910582D

 21 23  0  0  1  0            999 V2000
   12.4600  -17.5700    0.0000 C   0  0
   12.4600  -18.9700    0.0000 C   0  0
   13.6724  -19.6700    0.0000 C   0  0
   14.8849  -18.9700    0.0000 C   0  0
   14.8849  -17.5700    0.0000 C   0  0
   13.6724  -16.8700    0.0000 C   0  0
   16.0973  -19.6700    0.0000 C   0  0
   17.3097  -18.9700    0.0000 C   0  0
   17.3097  -17.5700    0.0000 N   0  0
   16.0973  -16.8700    0.0000 C   0  0  1  0  0  0
   18.5222  -16.8700    0.0000 C   0  0
   18.5222  -15.4700    0.0000 C   0  0  2  0  0  0
   17.3097  -14.7700    0.0000 C   0  0
   16.0973  -15.4700    0.0000 C   0  0
   19.7553  -14.7578    0.0000 C   0  0
   20.9615  -15.4540    0.0000 O   0  0
   19.7550  -13.3701    0.0000 O   0  0
   11.2476  -19.6700    0.0000 O   0  0
   10.0521  -18.9796    0.0000 C   0  0
   22.1433  -14.7715    0.0000 C   0  0
   23.3376  -15.4610    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  6
 12 15  1  6
 15 16  1  0
 15 17  2  0
  2 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C15081

> <Synonyms>
trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid ethyl ester

> <Canonical_Smiles>
CCOC(=O)[C@H]1CC[C@@H]2N(CCc3cc(OC)ccc23)C1

> <MMDid>
10823

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   17.1035  -18.7005    0.0000 C   0  0
   18.2360  -17.9778    0.0000 C   0  0
   18.2797  -16.5727    0.0000 C   0  0
   17.0547  -15.8962    0.0000 C   0  0
   15.8523  -16.6189    0.0000 C   0  0
   15.8049  -18.0181    0.0000 C   0  0
   14.6359  -15.9430    0.0000 C   0  0
   14.6596  -14.5431    0.0000 C   0  0
   13.4402  -13.8624    0.0000 C   0  0
   13.4201  -12.4660    0.0000 C   0  0
   12.2008  -11.7853    0.0000 C   0  0
   11.0016  -12.5008    0.0000 C   0  0
   11.0217  -13.8971    0.0000 C   0  0
   12.2410  -14.5780    0.0000 C   0  0
   15.8636  -13.8230    0.0000 C   0  0
   13.4324  -16.6642    0.0000 C   0  0
    9.7766  -11.8169    0.0000 O   0  0
   17.0891  -14.5057    0.0000 C   0  0
   12.2062  -15.9828    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  1  0
  1  2  2  0
  7 16  1  0
  7  8  1  0
 12 17  1  0
  2  3  1  0
  8  9  1  0
 15 18  1  0
  3  4  2  0
 16 19  1  0
M  END
> <Source_Id>
C15082

> <Synonyms>
4-(1-Ethyl-2-phenylbutyl)phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(1-Ethyl-2-phenylbutyl)phenol

> <Canonical_Smiles>
CCC(C(CC)c1ccc(O)cc1)c2ccccc2

> <MMDid>
10824

> <Molecular_Formula>
C18H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.167065

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   18.4800  -18.0600    0.0000 C   0  0
   18.4800  -19.4600    0.0000 C   0  0
   19.6924  -20.1600    0.0000 C   0  0
   20.9049  -19.4600    0.0000 C   0  0
   20.9049  -18.0600    0.0000 C   0  0
   19.6924  -17.3600    0.0000 C   0  0
   22.1360  -17.3490    0.0000 C   0  0
   23.3412  -18.0447    0.0000 C   0  0
   23.3416  -19.4596    0.0000 C   0  0
   24.5542  -20.1593    0.0000 C   0  0
   25.7665  -19.4589    0.0000 C   0  0
   25.7660  -18.0439    0.0000 C   0  0
   24.5534  -17.3443    0.0000 C   0  0
   22.1357  -15.9601    0.0000 C   0  0
   17.2676  -20.1600    0.0000 Cl  0  0
   22.1058  -20.1740    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  2  0
  2 15  1  0
  9 16  1  0
M  END
> <Source_Id>
C15083

> <Synonyms>
1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene

> <Canonical_Smiles>
Clc1ccc(cc1)C(=C)c2ccccc2Cl

> <MMDid>
10825

> <Molecular_Formula>
C14H10Cl2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.01595542

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   22.3074  -16.0286    0.0000 C   0  0
   22.3191  -17.4137    0.0000 C   0  0
   21.0686  -15.2923    0.0000 C   0  0
   23.5871  -15.2808    0.0000 C   0  0
   21.1154  -18.1266    0.0000 C   0  0
   21.0627  -13.9075    0.0000 N   0  0
   19.8647  -15.9995    0.0000 C   0  0
   23.5873  -13.9426    0.0000 C   0  0
   24.8027  -16.0169    0.0000 C   0  0
   19.9057  -17.4370    0.0000 C   0  0
   21.1328  -19.5057    0.0000 C   0  0
   19.8473  -13.2121    0.0000 C   0  0
   18.6376  -15.3333    0.0000 C   0  0
   24.7675  -13.2062    0.0000 C   0  0
   25.9830  -15.3510    0.0000 C   0  0
   18.7078  -18.1382    0.0000 C   0  0
   19.9349  -20.2184    0.0000 C   0  0
   18.6434  -13.9192    0.0000 C   0  0
   26.0005  -13.9134    0.0000 C   0  0
   18.7135  -19.5348    0.0000 C   0  0
   23.5624  -18.1151    0.0000 C   0  0
   24.7184  -18.8365    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 14 19  1  0
 16 20  2  0
 13 18  2  0
 15 19  2  0
 17 20  1  0
  2 21  1  0
 21 22  3  0
M  END
> <Source_Id>
C15084

> <Synonyms>
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile

> <Canonical_Smiles>
N#C\C(=C(/c1ccccc1)\c2ccccn2)\c3ccccc3

> <MMDid>
10826

> <Molecular_Formula>
C20H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.115698

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 16 18  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 18  1  0
 18 19  2  0
 14 20  1  0
M  END
> <Source_Id>
C15085

> <Synonyms>
17-Methyl-18-norandrosta-4,13(17)-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methyl-18-norandrosta-4,13(17)-dien-3-one

> <Canonical_Smiles>
CC1=C2CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1

> <MMDid>
10827

> <Molecular_Formula>
C19H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.198365

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0  1  0  0  0
   22.8605  -17.4668    0.0000 C   0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6936  -16.7760    0.0000 C   0  0  1  0  0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.7054  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   25.1656  -13.3705    0.0000 N   0  0
   27.6113  -14.7856    0.0000 N   0  0
   16.9084  -19.5139    0.0000 O   0  0
   15.7189  -18.8452    0.0000 C   0  0
   14.5442  -19.5414    0.0000 C   0  0
   13.3311  -18.8593    0.0000 C   0  0
   28.7843  -15.4839    0.0000 O   0  0
   26.3761  -12.6105    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 10 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20 25  1  0
 19 26  1  0
M  END
> <Source_Id>
C15086

> <Synonyms>
3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(OCC=C)ccc34)[C@@H]1C\C(=N/O)\C\2=N/O

> <MMDid>
10828

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0  1  0  0  0
   22.8605  -17.4668    0.0000 C   0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6936  -16.7760    0.0000 C   0  0  1  0  0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.7054  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   25.1656  -13.3705    0.0000 O   0  0
   27.6113  -14.7856    0.0000 N   0  0
   16.9084  -19.5140    0.0000 O   0  0
   28.7843  -15.4838    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 10 20  2  0
 18 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C15087

> <Synonyms>
3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1C\C(=N/O)\C2=O

> <MMDid>
10829

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   19.3618  -20.6150    0.0000 F   0  0
   25.2047  -13.0900    0.0000 O   0  0
   26.4171  -12.3981    0.0000 C   0  0
   27.6022  -13.0904    0.0000 C   0  0
   28.8015  -12.4060    0.0000 C   0  0
   26.4244  -10.9904    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
 14 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
M  END
> <Source_Id>
C15088

> <Synonyms>
4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
 4-Fluorotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10830

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   17.2475  -17.7051    0.0000 C   0  0
   17.1861  -19.1464    0.0000 C   0  0
   16.0811  -17.0661    0.0000 C   0  0
   18.4332  -16.9977    0.0000 C   0  0
   16.0704  -19.8538    0.0000 C   0  0
   14.8004  -17.8012    0.0000 N   0  0
   18.3910  -15.6178    0.0000 O   0  0
   19.6610  -17.6704    0.0000 O   0  0
   14.7726  -19.1811    0.0000 C   0  0
   13.6569  -19.8885    0.0000 O   0  0
   13.6062  -17.0671    0.0000 C   0  0
   12.4206  -17.7745    0.0000 C   0  0
   11.1927  -17.1018    0.0000 C   0  0
   10.0071  -17.8092    0.0000 C   0  0
    8.7793  -17.1365    0.0000 C   0  0
    8.7707  -15.6952    0.0000 C   0  0
    9.9564  -14.9878    0.0000 C   0  0
   11.1842  -15.6605    0.0000 C   0  0
    7.5322  -17.8102    0.0000 O   0  0
    6.3473  -17.0804    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 15 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C15089

> <Synonyms>
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid

> <Canonical_Smiles>
COc1cccc(CCN2C=C(C=CC2=O)C(=O)O)c1

> <MMDid>
10831

> <Molecular_Formula>
C15H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.100109

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   15.0984  -16.4519    0.0000 C   0  0  2  0  0  0
   13.9316  -15.7956    0.0000 C   0  0  1  0  0  0
   16.2651  -15.7956    0.0000 C   0  0  1  0  0  0
   15.0984  -17.7646    0.0000 C   0  0
   12.8377  -16.4519    0.0000 C   0  0  2  0  0  0
   13.9316  -14.4830    0.0000 C   0  0
   16.2651  -14.4830    0.0000 C   0  0  2  0  0  0
   18.5987  -15.7956    0.0000 C   0  0
   13.9316  -18.4209    0.0000 C   0  0
   12.8377  -17.7646    0.0000 C   0  0
   11.6709  -15.7956    0.0000 C   0  0
   12.7648  -14.9205    0.0000 C   0  0
   15.0984  -13.8267    0.0000 C   0  0
   17.4319  -13.7537    0.0000 C   0  0  1  0  0  0
   18.5987  -14.4830    0.0000 C   0  0
   11.6709  -18.4938    0.0000 C   0  0
   10.5041  -16.4519    0.0000 C   0  0
   10.5041  -17.7646    0.0000 C   0  0
   15.4630  -13.0974    0.0000 C   0  0
    9.2644  -18.4938    0.0000 O   0  0
   16.6298  -11.4931    0.0000 C   0  0
   16.1922  -12.8786    0.0000 C   0  0
   18.5258  -12.8786    0.0000 O   0  0
   18.0883  -11.4931    0.0000 C   0  0
   18.9504  -10.3167    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
 16 18  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 18  1  0
  7 19  1  1
 18 20  2  0
 21 22  1  0
 14 22  1  6
 14 23  1  1
 23 24  1  0
 21 24  1  0
 24 25  2  0
M  END
> <Source_Id>
C15090

> <Synonyms>
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@]25CCC(=O)O5

> <MMDid>
10832

> <Molecular_Formula>
C22H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.203845

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   23.3883  -17.1090    0.0000 C   0  0  2  0  0  0
   22.2235  -16.4415    0.0000 C   0  0  1  0  0  0
   24.5596  -16.4294    0.0000 C   0  0  1  0  0  0
   23.3698  -18.5045    0.0000 C   0  0
   21.0645  -17.1212    0.0000 C   0  0  2  0  0  0
   22.2113  -15.0884    0.0000 C   0  0
   24.5655  -15.0763    0.0000 C   0  0  2  0  0  0
   26.9018  -16.4353    0.0000 C   0  0
   22.2295  -19.1235    0.0000 C   0  0  1  0  0  0
   21.0645  -18.4560    0.0000 C   0  0
   19.9237  -16.4658    0.0000 C   0  0
   21.0463  -15.4948    0.0000 C   0  0
   23.3823  -14.4088    0.0000 C   0  0
   25.7366  -14.4028    0.0000 C   0  0  2  0  0  0
   24.5654  -13.4654    0.0000 C   0  0
   26.9018  -15.0884    0.0000 C   0  0
   19.9054  -19.1296    0.0000 C   0  0
   18.7649  -17.1212    0.0000 C   0  0
   18.7649  -18.4560    0.0000 C   0  0
   22.2173  -17.7581    0.0000 F   0  0
   17.5307  -19.1605    0.0000 O   0  0
   21.0274  -14.4136    0.0000 O   0  0
   25.7437  -13.0095    0.0000 O   0  0
   22.2139  -20.4932    0.0000 C   0  0
   27.0879  -14.0406    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  2  0
 14 23  1  1
  9 24  1  6
 14 25  1  6
M  END
> <Source_Id>
C15091

> <Synonyms>
9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC(=O)[C@]2(F)[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10833

> <Molecular_Formula>
C21H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.2100732

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0  2  0  0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0  2  0  0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   21.6755  -17.8424    0.0000 F   0  0
   16.9852  -19.2459    0.0000 O   0  0
   20.4846  -14.4952    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   27.5900  -14.4690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  1  1
 14 23  1  1
 16 24  1  6
M  END
> <Source_Id>
C15092

> <Synonyms>
9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3- one

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1O

> <MMDid>
10834

> <Molecular_Formula>
C20H27FO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1944232

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0  2  0  0  0
   25.2047  -13.0900    0.0000 O   0  0
   16.9852  -19.2459    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  1
M  END
> <Source_Id>
C15093

> <Synonyms>
3beta-Fluoroandrost-5-en-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Fluoroandrost-5-en-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10835

> <Molecular_Formula>
C19H29FO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.2202432

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   17.8219  -15.1075    0.0000 C   0  0
   19.0740  -14.4903    0.0000 C   0  0
   20.3450  -15.0785    0.0000 C   0  0
   20.6736  -16.4293    0.0000 N   0  0
   17.5294  -16.4858    0.0000 C   0  0
   19.8226  -17.5441    0.0000 N   0  0
   18.4213  -17.5653    0.0000 C   0  0
   16.7812  -14.1710    0.0000 C   0  0
   15.4499  -14.6040    0.0000 C   0  0
   15.1573  -15.9823    0.0000 C   0  0
   16.1980  -16.9188    0.0000 C   0  0
   14.2294  -13.8999    0.0000 O   0  0
   13.1826  -14.8430    0.0000 C   0  0
   13.7561  -16.1300    0.0000 O   0  0
   21.4555  -14.1659    0.0000 C   0  0
   17.8307  -18.8445    0.0000 C   0  0
   16.4307  -18.8445    0.0000 C   0  0
   15.7307  -20.0570    0.0000 C   0  0
   16.4307  -21.2694    0.0000 C   0  0
   17.8307  -21.2694    0.0000 C   0  0
   18.5307  -20.0570    0.0000 C   0  0
   15.7310  -22.4813    0.0000 N   0  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
  3 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 19 22  1  0
M  END
> <Source_Id>
C15094

> <Synonyms>
GYKI 52895
 4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5- yl)benzenamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GYKI 52895

> <Canonical_Smiles>
CC1Cc2cc3OCOc3cc2C(=NN1)c4ccc(N)cc4

> <MMDid>
10836

> <Molecular_Formula>
C17H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.132077

$$$$

  SciTegic01210910582D

 26 29  0  0  0  0            999 V2000
   15.6800   -8.8900    0.0000 C   0  0
   14.4900   -9.5900    0.0000 C   0  0
   16.7300   -9.8700    0.0000 C   0  0
   15.6800   -7.4900    0.0000 C   0  0
   13.3000   -8.8900    0.0000 C   0  0
   14.8400  -10.9900    0.0000 O   0  0
   16.1000  -11.1300    0.0000 C   0  0
   18.1300   -9.7300    0.0000 C   0  0
   14.5600   -6.7900    0.0000 O   0  0
   16.8700   -6.8600    0.0000 O   0  0
   13.3000   -7.4900    0.0000 C   0  0
   12.1100   -9.5900    0.0000 C   0  0
   16.9400  -12.2500    0.0000 C   0  0
   18.9000  -10.9200    0.0000 C   0  0
   12.1100   -6.7900    0.0000 C   0  0
   10.9200   -8.8900    0.0000 C   0  0
   18.3400  -12.1100    0.0000 C   0  0
   10.9200   -7.4900    0.0000 C   0  0
   19.1800  -13.2300    0.0000 O   0  0
    9.7300   -6.7900    0.0000 O   0  0
    8.6100   -7.4900    0.0000 C   0  0
    7.4200   -6.7900    0.0000 C   0  0
    8.6100   -8.8900    0.0000 O   0  0
   20.5800  -13.0900    0.0000 C   0  0
   21.4200  -14.2100    0.0000 C   0  0
   21.1400  -11.8300    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  7 13  1  0
  8 14  2  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  6  7  1  0
  9 11  1  0
 14 17  1  0
 16 18  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C15095

> <Synonyms>
Coumestrol diacetate
 3,9-Diacetoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coumestrol diacetate

> <Canonical_Smiles>
CC(=O)Oc1ccc2c(OC(=O)c3c2oc4cc(OC(=O)C)ccc34)c1

> <MMDid>
10837

> <Molecular_Formula>
C19H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.058305

$$$$

  SciTegic01210910582D

 40 46  0  0  1  0            999 V2000
    4.8875   -9.6384    0.0000 C   0  0
    5.2394   -8.2876    0.0000 C   0  0
    6.5156   -7.7107    0.0000 N   0  0
    7.7524   -8.3455    0.0000 C   0  0
    5.7388  -10.7611    0.0000 N   0  0
    8.0393   -9.7184    0.0000 C   0  0  2  0  0  0
    7.1389  -10.7923    0.0000 C   0  0
    5.0946  -12.0224    0.0000 C   0  0
    4.2426   -7.3045    0.0000 C   0  0
    2.8929   -7.6762    0.0000 C   0  0
    2.5409   -9.0271    0.0000 C   0  0
    3.5377  -10.0101    0.0000 C   0  0
    8.8845   -7.4827    0.0000 O   0  0
    7.7122  -12.0577    0.0000 O   0  0
    3.6946  -12.0224    0.0000 C   0  0
    2.9946  -13.2348    0.0000 C   0  0
    3.6946  -14.4472    0.0000 C   0  0
    5.0946  -14.4472    0.0000 C   0  0
    5.7946  -13.2348    0.0000 C   0  0
    9.2624  -10.4300    0.0000 N   0  0
   10.4749   -9.7300    0.0000 C   0  0
   11.6873  -10.4300    0.0000 N   0  0
   12.8997   -9.7300    0.0000 C   0  0
   10.4749   -8.3302    0.0000 O   0  0
   14.0973  -10.4215    0.0000 C   0  0
   15.3098   -9.7216    0.0000 C   0  0
   15.3099   -8.3216    0.0000 C   0  0
   14.1124   -7.6301    0.0000 C   0  0
   12.8999   -8.3300    0.0000 C   0  0
    6.5507   -6.3006    0.0000 C   0  0
    7.8028   -5.6183    0.0000 C   0  0
    8.9655   -6.3285    0.0000 C   0  0
   10.1949   -5.6587    0.0000 C   0  0
   10.2295   -4.2591    0.0000 C   0  0
    9.0668   -3.5490    0.0000 C   0  0
    7.8375   -4.2188    0.0000 C   0  0
    8.1652   -6.9706    0.0000 C   0  0
    9.5175   -6.6083    0.0000 C   0  0
   10.8698   -6.9706    0.0000 C   0  0
    9.5175   -5.2083    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  2  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 12  1  0
  4 13  2  0
  7 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 19  1  0
  6 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 33 39  1  0
 38 40  1  0
 35 40  1  0
M  END
> <Source_Id>
C15096

> <Synonyms>
GV 150013X
 N-Phenyl-N'-[(3R)-2,3,4,5-tetrahydro-2,4-dioxo-1-phenyl-5- (tricyclo[3.3.1.13,7]dec-1-ylmethyl)-1H-1,5-benzodiazepin-3-yl]urea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GV 150013X

> <Canonical_Smiles>
O=C(N[C@@H]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c5ccccc5N(C1=O)c6ccccc6)Nc7ccccc7

> <MMDid>
10838

> <Molecular_Formula>
C33H34N4O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.263091

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0  2  0  0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   19.3023  -14.9019    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 12 22  1  0
M  END
> <Source_Id>
C15097

> <Synonyms>
Androst-5-ene-3beta,17beta,19-triol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androst-5-ene-3beta,17beta,19-triol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34CO)[C@@H]1CC[C@@H]2O

> <MMDid>
10839

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0  2  0  0  0
   21.3624  -16.2234    0.0000 C   0  0  2  0  0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0
   20.2728  -19.4226    0.0000 C   0  0
   19.1715  -17.5230    0.0000 C   0  0
   20.2552  -16.6780    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0  2  0  0  0
   25.8261  -16.2177    0.0000 C   0  0
   19.1715  -20.0636    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   24.7189  -14.3121    0.0000 C   0  0
   18.0876  -19.4226    0.0000 C   0  0
   25.8087  -13.6945    0.0000 C   0  0
   23.5943  -14.8118    0.0000 C   0  0
   16.8654  -20.1200    0.0000 O   0  0
   23.4886  -13.5957    0.0000 O   0  0
   27.0425  -14.4198    0.0000 F   0  0
   20.1454  -15.5267    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
  6 25  1  1
M  END
> <Source_Id>
C15098

> <Synonyms>
21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione
 21-Fluoro-11beta-hydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF

> <MMDid>
10840

> <Molecular_Formula>
C21H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.2100732

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0  1  0  0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0  2  0  0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   17.0026  -16.4945    0.0000 C   0  0
   26.5500  -14.1220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 18 22  1  6
 14 23  1  6
M  END
> <Source_Id>
C15099

> <Synonyms>
17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one
 2alpha,17alpha-Dimethyldihydrotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(C)O)CC1=O

> <MMDid>
10841

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   20.4708  -16.4246    0.0000 C   0  0
   20.4708  -17.8218    0.0000 C   0  0
   21.6809  -18.5205    0.0000 C   0  0
   22.8913  -17.8218    0.0000 C   0  0
   22.8913  -16.4246    0.0000 C   0  0
   21.6809  -15.7258    0.0000 O   0  0
   19.2606  -15.7258    0.0000 C   0  0
   18.0502  -16.4246    0.0000 C   0  0
   18.0502  -17.8218    0.0000 C   0  0
   19.2606  -18.5205    0.0000 C   0  0
   24.1200  -15.7147    0.0000 C   0  0
   25.3229  -16.4093    0.0000 C   0  0
   26.5330  -15.7103    0.0000 C   0  0
   26.5330  -14.3128    0.0000 C   0  0
   25.3301  -13.6185    0.0000 C   0  0
   24.1199  -14.3172    0.0000 C   0  0
   27.7488  -13.6108    0.0000 O   0  0
   16.8213  -15.7147    0.0000 O   0  0
   16.8213  -18.5316    0.0000 O   0  0
   19.2606  -19.9179    0.0000 O   0  0
   21.6808  -19.9389    0.0000 O   0  0
   18.0263  -20.6301    0.0000 C   0  0
   16.8222  -14.2802    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
  3 21  2  0
 20 22  1  0
 18 23  1  0
M  END
> <Source_Id>
C15100

> <Synonyms>
6-Hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
 4',6-Dihydroxy-5,7-dimethoxyflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one

> <Canonical_Smiles>
COc1cc2OC(=CC(=O)c2c(OC)c1O)c3ccc(O)cc3

> <MMDid>
10842

> <Molecular_Formula>
C17H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.07904

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0  1  0  0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   25.2047  -13.0900    0.0000 O   0  0
   26.5500  -14.1220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 14 21  1  6
M  END
> <Source_Id>
C15101

> <Synonyms>
17-Methyl-5-alpha-androst-2-en-17-beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methyl-5-alpha-androst-2-en-17-beta-ol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10843

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   13.3000  -15.8200    0.0000 C   0  0
   13.3000  -17.2200    0.0000 C   0  0
   14.5124  -17.9200    0.0000 C   0  0
   15.7249  -17.2200    0.0000 C   0  0
   15.7249  -15.8200    0.0000 C   0  0
   14.5124  -15.1200    0.0000 C   0  0
   16.9373  -17.9200    0.0000 C   0  0
   18.1497  -17.2200    0.0000 C   0  0
   18.1497  -15.8200    0.0000 C   0  0
   16.9373  -15.1200    0.0000 C   0  0
   16.9373  -13.7200    0.0000 C   0  0
   18.1518  -13.0188    0.0000 O   0  0
   15.7269  -13.0212    0.0000 O   0  0
   16.9373  -19.3200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  7 14  2  0
M  END
> <Source_Id>
C15102

> <Synonyms>
1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid

> <Canonical_Smiles>
OC(=O)C1CCC(=O)c2ccccc12

> <MMDid>
10844

> <Molecular_Formula>
C11H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.062995

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0  1  0  0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   20.4846  -14.4952    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  6
 14 22  1  1
M  END
> <Source_Id>
C15103

> <Synonyms>
11alpha,17beta-Dihydroxy-1,4-androstadien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,17beta-Dihydroxy-1,4-androstadien-3-one

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10845

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 33 37  0  0  0  0            999 V2000
    9.1000  -14.9800    0.0000 C   0  0
    9.1000  -16.3800    0.0000 C   0  0
   10.3124  -17.0800    0.0000 C   0  0
   11.5249  -16.3800    0.0000 C   0  0
   11.5249  -14.9800    0.0000 C   0  0
   10.3124  -14.2800    0.0000 C   0  0
   12.7373  -17.0800    0.0000 C   0  0
   13.9497  -16.3800    0.0000 N   0  0
   13.9497  -14.9800    0.0000 C   0  0
   12.7373  -14.2800    0.0000 N   0  0
   12.7373  -18.4800    0.0000 O   0  0
   15.1473  -17.0715    0.0000 C   0  0
   15.1473  -18.4797    0.0000 C   0  0
   16.3598  -19.1797    0.0000 C   0  0
   17.5722  -18.4797    0.0000 C   0  0
   17.5722  -17.0715    0.0000 C   0  0
   16.3597  -16.3715    0.0000 C   0  0
   18.7824  -16.3800    0.0000 O   0  0
   19.9949  -17.0800    0.0000 C   0  0
   21.2073  -16.3800    0.0000 C   0  0
   19.9949  -18.4798    0.0000 C   0  0
   15.1473  -14.2885    0.0000 C   0  0
   15.1200  -12.8800    0.0000 C   0  0
   16.3187  -12.1567    0.0000 C   0  0
   17.6092  -12.7015    0.0000 C   0  0
   18.5263  -11.6425    0.0000 N   0  0
   17.8024  -10.4431    0.0000 C   0  0
   16.4381  -10.7608    0.0000 C   0  0
   18.2092   -9.1035    0.0000 C   0  0
   17.2524   -8.0814    0.0000 C   0  0
   15.8880   -8.3992    0.0000 C   0  0
   15.4813   -9.7388    0.0000 C   0  0
   14.9326   -7.3786    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  7 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 28 32  2  0
 31 33  1  0
M  END
> <Source_Id>
C15104

> <Synonyms>
LY-202769
 2-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-[3-(1-methylethoxy)phenyl]- 4(3H)-quinazolinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
LY-202769

> <Canonical_Smiles>
CC(C)Oc1cccc(c1)N2C(=Nc3ccccc3C2=O)CCc4c[nH]c5ccc(Cl)cc45

> <MMDid>
10846

> <Molecular_Formula>
C27H24ClN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.15570471

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0  2  0  0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   21.6755  -17.8424    0.0000 F   0  0
   16.9852  -19.2459    0.0000 O   0  0
   20.4846  -14.4952    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   27.5900  -14.4690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  2  0
 14 23  2  0
 16 24  1  6
M  END
> <Source_Id>
C15105

> <Synonyms>
9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione

> <Canonical_Smiles>
C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O

> <MMDid>
10847

> <Molecular_Formula>
C19H23FO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1580382

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   22.4870  -18.1406    0.0000 C   0  0  2  0  0  0
   21.3683  -17.5054    0.0000 C   0  0  1  0  0  0
   23.5943  -17.4937    0.0000 C   0  0  1  0  0  0
   22.4637  -19.4109    0.0000 C   0  0
   20.2728  -18.1523    0.0000 C   0  0  2  0  0  0
   21.3624  -16.2234    0.0000 C   0  0
   23.5943  -16.2118    0.0000 C   0  0  2  0  0  0
   25.8204  -17.4996    0.0000 C   0  0
   21.3800  -20.0519    0.0000 C   0  0
   20.2728  -19.4226    0.0000 C   0  0
   19.1715  -17.5230    0.0000 C   0  0
   20.2552  -16.6780    0.0000 C   0  0
   22.4754  -15.5767    0.0000 C   0  0
   24.7189  -15.5708    0.0000 C   0  0  2  0  0  0
   25.8261  -16.2177    0.0000 C   0  0
   19.1715  -20.0636    0.0000 C   0  0
   18.0876  -18.1523    0.0000 C   0  0
   24.7189  -14.3121    0.0000 C   0  0  2  0  0  0
   18.0876  -19.4226    0.0000 C   0  0
   25.8087  -13.6945    0.0000 C   0  0
   23.5943  -14.8118    0.0000 C   0  0
   23.4886  -13.5957    0.0000 C   0  0
   27.0426  -14.4198    0.0000 N   0  0
   16.8654  -20.1200    0.0000 N   0  0
   15.6470  -19.4086    0.0000 O   0  0
   28.2431  -13.7389    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  1
 17 19  1  0
  7 21  1  1
 18 22  1  1
 20 23  2  0
 19 24  2  0
 24 25  1  0
 23 26  1  0
M  END
> <Source_Id>
C15106

> <Synonyms>
3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime

> <Canonical_Smiles>
C[C@@H](\C=N\O)[C@H]1CC[C@H]2[C@@H]3CCC4=C\C(=N\O)\CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10848

> <Molecular_Formula>
C22H34N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.262028

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   24.0332  -16.7933    0.0000 C   0  0  1  0  0  0
   22.8605  -17.4668    0.0000 C   0  0  1  0  0  0
   24.0391  -15.4465    0.0000 C   0  0  2  0  0  0
   26.3609  -16.8226    0.0000 C   0  0
   21.6936  -16.7760    0.0000 C   0  0  1  0  0  0
   22.8605  -18.8196    0.0000 C   0  0
   22.8837  -14.7612    0.0000 C   0  0
   25.2178  -14.7845    0.0000 C   0  0
   24.0332  -14.0936    0.0000 C   0  0
   26.3790  -15.4753    0.0000 C   0  0
   20.5150  -17.4553    0.0000 C   0  0
   21.7054  -15.4288    0.0000 C   0  0
   21.6818  -19.4874    0.0000 C   0  0
   20.5092  -18.8080    0.0000 C   0  0
   19.3421  -16.7760    0.0000 C   0  0
   19.3421  -19.4815    0.0000 C   0  0
   18.1057  -17.4553    0.0000 C   0  0
   18.0995  -18.8080    0.0000 C   0  0
   16.9084  -19.5140    0.0000 O   0  0
   15.7189  -18.8452    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  2  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C15107

> <Synonyms>
3-Methoxyestra-1,3,5(10),16-tetraene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyestra-1,3,5(10),16-tetraene

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@]4(C)C=CC[C@H]4[C@@H]3CCc2c1

> <MMDid>
10849

> <Molecular_Formula>
C19H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.182715

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0  1  0  0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   21.6721  -20.5797    0.0000 C   0  0
   26.5500  -14.1220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  9 22  1  6
 14 23  1  6
M  END
> <Source_Id>
C15108

> <Synonyms>
17beta-Hydroxy-6alpha,17-dimethylandrost-4-en-3-one
 6alpha,17alpha-Dimethyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-6alpha,17-dimethylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(C)O)[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10850

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   20.4264  -16.0390    0.0000 C   0  0
   20.4264  -17.4331    0.0000 C   0  0
   21.6339  -18.1303    0.0000 C   0  0
   22.8416  -17.4331    0.0000 C   0  0
   22.8416  -16.0390    0.0000 C   0  0
   21.6339  -15.3417    0.0000 O   0  0
   19.2188  -15.3417    0.0000 C   0  0
   18.0110  -16.0390    0.0000 C   0  0
   18.0110  -17.4331    0.0000 C   0  0
   19.2188  -18.1303    0.0000 C   0  0
   24.0677  -15.3306    0.0000 C   0  0
   25.2680  -16.0237    0.0000 C   0  0
   26.4754  -15.3262    0.0000 C   0  0
   26.4754  -13.9317    0.0000 C   0  0
   25.2751  -13.2390    0.0000 C   0  0
   24.0676  -13.9361    0.0000 C   0  0
   27.6886  -13.2313    0.0000 O   0  0
   16.7848  -15.3306    0.0000 O   0  0
   16.7848  -18.1414    0.0000 O   0  0
   19.2188  -19.5247    0.0000 O   0  0
   21.6338  -19.5456    0.0000 O   0  0
   16.7857  -13.8992    0.0000 C   0  0
   19.2186  -13.9304    0.0000 O   0  0
   20.4545  -13.2164    0.0000 C   0  0
   15.5789  -17.4453    0.0000 C   0  0
   28.9238  -13.9447    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
  3 21  2  0
 18 22  1  0
  7 23  1  0
 23 24  1  0
 19 25  1  0
 17 26  1  0
M  END
> <Source_Id>
C15109

> <Synonyms>
Gardenin B
 5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4- one
 5-Hydroxy-4',6,7,8-tetramethoxyflavone
 Demethyltangeretin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gardenin B

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2

> <MMDid>
10851

> <Molecular_Formula>
C19H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.105255

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   19.4051  -12.1039    0.0000 C   0  0
   18.0012  -12.0980    0.0000 C   0  0
   20.1043  -10.8920    0.0000 C   0  0
   20.0926  -13.3216    0.0000 C   0  0
   17.1797  -13.2226    0.0000 O   0  0
   17.1914  -10.9620    0.0000 C   0  0
   21.5083  -10.9037    0.0000 C   0  0
   21.4909  -13.3332    0.0000 C   0  0
   15.9214  -12.7797    0.0000 C   0  0
   15.8631  -11.3815    0.0000 C   0  0
   22.1957  -12.1213    0.0000 C   0  0
   14.6512  -13.4846    0.0000 C   0  0
   14.6512  -10.6883    0.0000 C   0  0
   23.6056  -12.1272    0.0000 O   0  0
   13.4336  -12.7855    0.0000 C   0  0
   13.4336  -11.3815    0.0000 C   0  0
   12.2218  -13.4905    0.0000 O   0  0
   17.6302   -9.6515    0.0000 C   0  0
   19.0099   -9.3711    0.0000 C   0  0
   16.7113   -8.6123    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
 15 17  1  0
  8 11  2  0
  9 10  2  0
 15 16  1  0
  6 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
C15110

> <Synonyms>
1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone
 6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone

> <Canonical_Smiles>
CC(=O)c1c(oc2cc(O)ccc12)c3ccc(O)cc3

> <MMDid>
10852

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   23.7671  -17.7876    0.0000 C   0  0
   22.3616  -17.7817    0.0000 C   0  0
   24.4671  -16.5744    0.0000 C   0  0
   24.4554  -19.0067    0.0000 C   0  0
   21.5392  -18.9076    0.0000 O   0  0
   21.5509  -16.6444    0.0000 C   0  0
   25.8727  -16.5861    0.0000 C   0  0
   25.8553  -19.0183    0.0000 C   0  0
   20.2095  -18.4642    0.0000 C   0  0
   20.2211  -17.0644    0.0000 C   0  0
   26.5609  -17.8051    0.0000 C   0  0
   19.0078  -19.1699    0.0000 C   0  0
   19.0078  -16.3704    0.0000 C   0  0
   27.9724  -17.8110    0.0000 O   0  0
   17.7889  -18.4700    0.0000 C   0  0
   17.7889  -17.0644    0.0000 C   0  0
   21.9902  -15.3325    0.0000 C   0  0
   23.3715  -15.0517    0.0000 C   0  0
   21.0703  -14.2921    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
  8 11  2  0
  9 10  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C15111

> <Synonyms>
1-[2-(4-Hydroxyphenyl)-1-benzofuran-3-yl]ethanone
 2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-[2-(4-Hydroxyphenyl)-1-benzofuran-3-yl]ethanone

> <Canonical_Smiles>
CC(=O)c1c(oc2ccccc12)c3ccc(O)cc3

> <MMDid>
10853

> <Molecular_Formula>
C16H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.078645

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   16.9852  -19.2459    0.0000 O   0  0
   18.3718  -20.2049    0.0000 F   0  0
   20.3517  -20.2049    0.0000 F   0  0
   25.2047  -13.0900    0.0000 O   0  0
   26.4171  -12.3981    0.0000 C   0  0
   27.6022  -13.0904    0.0000 C   0  0
   26.4244  -10.9904    0.0000 O   0  0
   28.8015  -12.4060    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
 17 22  1  0
 14 23  1  1
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
M  END
> <Source_Id>
C15112

> <Synonyms>
4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4[C@](C)(CCC(=O)C4(F)F)[C@H]3CC[C@]12C

> <MMDid>
10854

> <Molecular_Formula>
C22H30F2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.2163014

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   22.8475  -17.1928    0.0000 C   0  0  2  0  0  0
   21.6817  -16.5248    0.0000 C   0  0  1  0  0  0
   24.0197  -16.5126    0.0000 C   0  0  1  0  0  0
   22.8291  -18.5895    0.0000 C   0  0
   20.5218  -17.2050    0.0000 C   0  0  2  0  0  0
   21.6695  -15.1705    0.0000 C   0  0  2  0  0  0
   24.0256  -15.1584    0.0000 C   0  0  2  0  0  0
   26.3637  -16.5186    0.0000 C   0  0
   21.6877  -19.2089    0.0000 C   0  0
   20.5218  -18.5409    0.0000 C   0  0
   19.3801  -16.5491    0.0000 C   0  0
   20.5036  -15.5773    0.0000 C   0  0
   22.8415  -14.4904    0.0000 C   0  0
   25.1977  -14.4844    0.0000 C   0  0  2  0  0  0
   24.0255  -13.5463    0.0000 C   0  0
   26.3637  -15.1705    0.0000 C   0  0
   19.3618  -19.2150    0.0000 C   0  0
   18.2203  -17.2050    0.0000 C   0  0
   18.2203  -18.5409    0.0000 C   0  0
   21.6755  -17.8424    0.0000 F   0  0
   16.9852  -19.2459    0.0000 O   0  0
   20.4845  -14.4952    0.0000 O   0  0
   25.2047  -13.0900    0.0000 O   0  0
   17.0026  -16.4945    0.0000 C   0  0
   26.5500  -14.1221    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  1  1
 14 23  1  1
 18 24  1  0
 14 25  1  6
M  END
> <Source_Id>
C15113

> <Synonyms>
9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one

> <Canonical_Smiles>
CC1C[C@@]2(C)C(=CC1=O)CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]23F

> <MMDid>
10855

> <Molecular_Formula>
C21H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.2257232

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.0000  -18.6900    0.0000 C   0  0  2  0  0  0
   26.8800  -17.7800    0.0000 C   0  0
   25.5500  -18.1300    0.0000 C   0  0
   24.9200  -19.3900    0.0000 C   0  0
   28.0000  -20.0900    0.0000 C   0  0  1  0  0  0
   25.5500  -20.6500    0.0000 C   0  0
   26.8800  -20.9300    0.0000 C   0  0
   29.2124  -20.7900    0.0000 C   0  0
   30.4249  -20.0900    0.0000 C   0  0
   30.4249  -18.6900    0.0000 C   0  0  1  0  0  0
   29.2124  -17.9900    0.0000 C   0  0  1  0  0  0
   31.6560  -17.9790    0.0000 C   0  0
   29.2124  -16.5902    0.0000 C   0  0
   31.6557  -16.5901    0.0000 C   0  0
   31.5449  -19.7400    0.0000 C   0  0
   32.8612  -18.6746    0.0000 O   0  0
   23.7076  -20.0900    0.0000 C   0  0
   26.1800  -22.1424    0.0000 C   0  0
   23.3452  -21.4423    0.0000 C   0  0
   24.9676  -22.8424    0.0000 C   0  0
   22.0451  -21.8420    0.0000 O   0  0
   21.0214  -20.8903    0.0000 C   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  1
  6  7  1  0
  5  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 11  1  0
 10 12  1  0
 11 13  1  6
 12 14  1  0
 13 14  1  0
 10 15  1  6
 12 16  2  0
  4 17  2  0
  7 18  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15114

> <Synonyms>
3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one
 3-Methoxy-5,19-cyclo-5,10-secoandrosta-1(10),2,4-trien-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one

> <Canonical_Smiles>
COC1=CC=C2CC(=C1)CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
10856

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   25.5911  -24.0094    0.0000 C   0  0
   25.5624  -16.3634    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  1
  9 25  1  6
  6 26  1  6
M  END
> <Source_Id>
C15115

> <Synonyms>
11beta-Hydroxy-6alpha,11-dimethylpregn-4-ene-3,20-dione
 11beta-Hydroxy-6alpha,11-dimethylprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta-Hydroxy-6alpha,11-dimethylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@](C)(O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10857

> <Molecular_Formula>
C23H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.250795

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.6946  -20.6496    0.0000 C   0  0  2  0  0  0
   26.5161  -19.9804    0.0000 C   0  0  1  0  0  0
   28.8611  -19.9681    0.0000 C   0  0  1  0  0  0
   27.7401  -21.9878    0.0000 C   0  0
   25.3620  -20.6619    0.0000 C   0  0  2  0  0  0
   26.5099  -18.6298    0.0000 C   0  0
   28.8611  -18.6176    0.0000 C   0  0  2  0  0  0
   31.2063  -19.9743    0.0000 C   0  0
   26.5284  -22.6631    0.0000 C   0  0
   25.3620  -22.0002    0.0000 C   0  0
   24.2018  -19.9989    0.0000 C   0  0
   25.3434  -19.1087    0.0000 C   0  0
   27.6824  -17.9485    0.0000 C   0  0
   30.0459  -17.9423    0.0000 C   0  0  2  0  0  0
   31.2123  -18.6238    0.0000 C   0  0
   24.2018  -22.6754    0.0000 C   0  0
   23.0599  -20.6619    0.0000 C   0  0  2  0  0  0
   30.0459  -16.6163    0.0000 C   0  0
   23.0599  -22.0002    0.0000 C   0  0
   31.1940  -15.9656    0.0000 C   0  0
   28.8611  -17.1427    0.0000 C   0  0
   21.7723  -22.7349    0.0000 O   0  0
   28.7498  -15.8615    0.0000 O   0  0
   21.7496  -19.9077    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 17 24  1  6
M  END
> <Source_Id>
C15116

> <Synonyms>
2alpha-Methylpregn-4-ene-3,20-dione
 2alpha-Methylprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CCC2=CC1=O

> <MMDid>
10858

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  1  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 C   0  0
   30.2712  -17.7984    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  6
 15 18  2  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 18 21  1  0
 13 22  1  1
M  END
> <Source_Id>
C15117

> <Synonyms>
3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C)ccc4[C@H]3CC[C@]12C

> <MMDid>
10859

> <Molecular_Formula>
C21H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.229665

$$$$

  SciTegic01210910582D

 25 27  0  0  0  0            999 V2000
   24.6264  -18.6290    0.0000 C   0  0
   24.6264  -20.0231    0.0000 C   0  0
   25.8339  -20.7203    0.0000 C   0  0
   27.0416  -20.0231    0.0000 C   0  0
   27.0416  -18.6290    0.0000 C   0  0
   25.8339  -17.9317    0.0000 O   0  0
   23.4188  -17.9317    0.0000 C   0  0
   22.2110  -18.6290    0.0000 C   0  0
   22.2110  -20.0231    0.0000 C   0  0
   23.4188  -20.7203    0.0000 C   0  0
   28.2677  -17.9206    0.0000 C   0  0
   29.4680  -18.6137    0.0000 C   0  0
   30.6754  -17.9162    0.0000 C   0  0
   30.6754  -16.5217    0.0000 C   0  0
   29.4751  -15.8290    0.0000 C   0  0
   28.2676  -16.5261    0.0000 C   0  0
   31.8886  -15.8213    0.0000 O   0  0
   20.9848  -17.9206    0.0000 O   0  0
   20.9848  -20.7314    0.0000 O   0  0
   23.4188  -22.1147    0.0000 O   0  0
   25.8338  -22.1356    0.0000 O   0  0
   22.1872  -22.8253    0.0000 C   0  0
   20.9857  -16.4892    0.0000 C   0  0
   19.7789  -20.0353    0.0000 C   0  0
   33.1238  -16.5347    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
  3 21  2  0
 20 22  1  0
 18 23  1  0
 19 24  1  0
 17 25  1  0
M  END
> <Source_Id>
C15118

> <Synonyms>
2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one
 4',5,6,7-Tetramethoxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4- one

> <Canonical_Smiles>
COc1ccc(cc1)C2CC(=O)c3c(OC)c(OC)c(OC)cc3O2

> <MMDid>
10860

> <Molecular_Formula>
C19H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.12599

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.4210  -20.0488    0.0000 C   0  0  1  0  0  0
   25.2503  -20.7244    0.0000 C   0  0  1  0  0  0
   26.4210  -18.6975    0.0000 C   0  0  1  0  0  0
   28.7623  -20.0488    0.0000 C   0  0
   24.0854  -20.0488    0.0000 C   0  0  1  0  0  0
   25.2444  -22.0757    0.0000 C   0  0
   27.6034  -18.0220    0.0000 C   0  0  2  0  0  0
   25.2503  -18.0220    0.0000 C   0  0
   26.4151  -17.3463    0.0000 C   0  0
   28.7623  -18.6975    0.0000 C   0  0
   22.9031  -20.7244    0.0000 C   0  0  2  0  0  0
   24.0854  -18.6975    0.0000 C   0  0
   27.6034  -16.6707    0.0000 C   0  0  1  0  0  0
   22.9031  -22.0757    0.0000 C   0  0
   21.7383  -20.0488    0.0000 C   0  0
   22.8914  -19.3732    0.0000 C   0  0
   28.7973  -15.9834    0.0000 C   0  0
   26.4034  -15.9777    0.0000 C   0  0
   21.7383  -22.7513    0.0000 C   0  0
   20.5676  -20.7244    0.0000 C   0  0
   29.9913  -16.6764    0.0000 C   0  0
   20.5676  -22.0757    0.0000 C   0  0
   31.1853  -15.9834    0.0000 C   0  0
   19.3853  -22.7513    0.0000 O   0  0
   32.3851  -16.6764    0.0000 C   0  0
   33.5791  -15.9892    0.0000 C   0  0
   32.3793  -18.2663    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  1  6
 14 19  2  0
 15 20  1  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 20 22  1  0
 14  6  1  0
M  END
> <Source_Id>
C15119

> <Synonyms>
B-Norcholest-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
B-Norcholest-4-en-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10861

> <Molecular_Formula>
C26H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.323565

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   14.7700  -17.2900    0.0000 C   0  0
   14.7700  -18.6900    0.0000 N   0  0
   15.9600  -19.3900    0.0000 C   0  0
   17.2200  -18.6900    0.0000 C   0  0
   17.2200  -17.2900    0.0000 C   0  0
   15.9600  -16.5900    0.0000 C   0  0
   18.4100  -16.5900    0.0000 C   0  0
   19.6000  -17.2900    0.0000 C   0  0
   20.7900  -16.5900    0.0000 C   0  0
   19.6000  -18.6900    0.0000 C   0  0
   20.7900  -19.3900    0.0000 O   0  0
   18.4100  -19.3900    0.0000 O   0  0
   21.9800  -17.2900    0.0000 C   0  0
   23.2400  -16.5900    0.0000 C   0  0
   23.2400  -15.1900    0.0000 C   0  0
   22.0500  -14.4900    0.0000 C   0  0
   20.7900  -15.1900    0.0000 C   0  0
   24.4300  -14.4900    0.0000 O   0  0
   25.6200  -15.1900    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 17  1  0
 15 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C15120

> <Synonyms>
alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C\c2ccncc2)\C(=O)O

> <MMDid>
10862

> <Molecular_Formula>
C15H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.089544

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   21.0059  -19.3348    0.0000 C   0  0
   21.0059  -20.7359    0.0000 C   0  0
   22.2192  -21.4364    0.0000 C   0  0
   23.4325  -20.7359    0.0000 C   0  0
   23.4325  -19.3348    0.0000 C   0  0
   22.2192  -18.6344    0.0000 N   0  0
   24.6644  -18.6234    0.0000 C   0  0
   25.8704  -19.3196    0.0000 C   0  0
   27.0534  -18.6363    0.0000 C   0  0
   28.2484  -19.3261    0.0000 C   0  0
   29.4615  -18.6256    0.0000 C   0  0
   29.4615  -17.2247    0.0000 C   0  0
   28.2668  -16.5349    0.0000 C   0  0
   27.0534  -17.2354    0.0000 C   0  0
   30.6859  -16.5177    0.0000 O   0  0
   25.8708  -20.7355    0.0000 C   0  0
   25.9091  -22.1368    0.0000 N   0  0
   31.9141  -17.2268    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  3  0
 15 18  1  0
M  END
> <Source_Id>
C15121

> <Synonyms>
alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C\c2ccccn2)\C#N

> <MMDid>
10863

> <Molecular_Formula>
C15H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.094963

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   21.0252  -19.6995    0.0000 C   0  0
   21.0252  -21.1019    0.0000 C   0  0
   22.2172  -21.8031    0.0000 C   0  0
   23.4794  -21.1019    0.0000 C   0  0
   23.4794  -19.6995    0.0000 C   0  0
   22.2172  -18.9983    0.0000 N   0  0
   24.6714  -18.9983    0.0000 C   0  0
   25.8634  -19.6995    0.0000 C   0  0
   27.0555  -18.9983    0.0000 C   0  0
   25.8634  -21.1019    0.0000 C   0  0
   27.0555  -21.8031    0.0000 O   0  0
   24.6714  -21.8031    0.0000 O   0  0
   28.2475  -19.6995    0.0000 C   0  0
   29.5096  -18.9983    0.0000 C   0  0
   29.5096  -17.5959    0.0000 C   0  0
   28.3176  -16.8947    0.0000 C   0  0
   27.0555  -17.5959    0.0000 C   0  0
   30.7017  -16.8947    0.0000 O   0  0
   31.8937  -17.5959    0.0000 C   0  0
   19.7781  -18.9866    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 17  1  0
 15 18  1  0
 18 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C15122

> <Synonyms>
alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-(p-Methoxyphenyl)-6-methyl-2-pyridineacrylic acid

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C\c2cccc(C)n2)\C(=O)O

> <MMDid>
10864

> <Molecular_Formula>
C16H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.105194

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   13.5800  -17.9200    0.0000 C   0  0
   13.5800  -19.3200    0.0000 C   0  0
   14.7924  -20.0200    0.0000 C   0  0
   16.0049  -19.3200    0.0000 C   0  0
   16.0049  -17.9200    0.0000 C   0  0
   14.7924  -17.2200    0.0000 C   0  0
   17.2360  -17.2090    0.0000 C   0  0
   18.4412  -17.9047    0.0000 C   0  0
   17.2357  -15.8201    0.0000 C   0  0
   18.4416  -19.3196    0.0000 C   0  0
   19.6542  -20.0193    0.0000 C   0  0
   20.8665  -19.3189    0.0000 C   0  0
   20.8660  -17.9039    0.0000 C   0  0
   19.6534  -17.2043    0.0000 C   0  0
   16.0113  -15.1135    0.0000 Cl  0  0
   18.4362  -15.1266    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
M  END
> <Source_Id>
C15123

> <Synonyms>
1,1-Dichloro-2,2-diphenylethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Dichloro-2,2-diphenylethane

> <Canonical_Smiles>
ClC(Cl)C(c1ccccc1)c2ccccc2

> <MMDid>
10865

> <Molecular_Formula>
C14H12Cl2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.03160542

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   31.8575  -20.5781    0.0000 C   0  0  1  0  0  0
   30.6506  -21.2713    0.0000 C   0  0
   31.8636  -19.1921    0.0000 C   0  0  2  0  0  0
   34.3230  -20.6083    0.0000 C   0  0
   29.4497  -20.5603    0.0000 C   0  0
   30.6506  -22.6635    0.0000 C   0  0
   30.6745  -18.4868    0.0000 C   0  0
   33.0766  -18.5108    0.0000 C   0  0
   31.8575  -17.7998    0.0000 C   0  0
   34.2717  -19.2217    0.0000 C   0  0
   28.2367  -21.2595    0.0000 C   0  0
   29.4599  -19.1738    0.0000 C   0  0
   29.4375  -23.3508    0.0000 C   0  0
   28.2307  -22.6516    0.0000 C   0  0
   27.0296  -20.5603    0.0000 C   0  0
   27.0296  -23.3448    0.0000 C   0  0
   25.7572  -21.2595    0.0000 C   0  0
   25.7508  -22.6516    0.0000 C   0  0
   33.0283  -21.2934    0.0000 C   0  0
   33.0929  -17.0556    0.0000 O   0  0
   24.5249  -23.3782    0.0000 O   0  0
   23.3007  -22.6899    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  4 19  1  0
  1 19  1  1
  8 20  2  0
 18 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15124

> <Synonyms>
3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one

> <Canonical_Smiles>
COc1ccc2C3=C(CCc2c1)[C@@H]4CCCC(=O)[C@@]4(C)CC3

> <MMDid>
10866

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   22.7088  -13.4810    0.0000 C   0  0
   23.9133  -14.1827    0.0000 C   0  0
   21.4927  -14.1827    0.0000 C   0  0
   22.7088  -12.0836    0.0000 C   0  0
   25.1237  -13.4810    0.0000 N   0  0
   20.2823  -13.4810    0.0000 C   0  0
   21.4927  -11.3819    0.0000 C   0  0
   26.3341  -14.1827    0.0000 C   0  0
   25.1296  -12.0836    0.0000 C   0  0
   20.2823  -12.0836    0.0000 C   0  0
   27.5445  -13.4810    0.0000 C   0  0
   26.3283  -15.5801    0.0000 C   0  0
   28.7608  -14.1827    0.0000 C   0  0
   27.5445  -16.2877    0.0000 C   0  0
   28.7608  -15.5860    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
  7 10  1  0
 14 15  1  0
M  END
> <Source_Id>
C15125

> <Synonyms>
N-(Cyclohexylmethyl)-N-methylbenzenamine
 N-Methyl-N-phenylcyclohexanemethylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(Cyclohexylmethyl)-N-methylbenzenamine

> <Canonical_Smiles>
CN(CC1CCCCC1)c2ccccc2

> <MMDid>
10867

> <Molecular_Formula>
C14H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.167399

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   21.2026  -19.0845    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15126

> <Synonyms>
2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3CC[C@]12C)O

> <MMDid>
10868

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.5211  -24.0094    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  9 24  1  6
M  END
> <Source_Id>
C15127

> <Synonyms>
6alpha-Fluoropregn-4-ene-3,20-dione
 6alpha-Fluoroprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoropregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10869

> <Molecular_Formula>
C21H29FO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.2151582

$$$$

  SciTegic01210910582D

 27 32  0  0  1  0            999 V2000
   27.0200  -19.8100    0.0000 C   0  0  2  0  0  0
   25.9000  -19.1100    0.0000 C   0  0  1  0  0  0
   28.2100  -19.1100    0.0000 C   0  0  1  0  0  0
   27.0200  -21.2100    0.0000 C   0  0
   24.7100  -19.8100    0.0000 C   0  0  2  0  0  0
   25.9000  -17.7800    0.0000 C   0  0
   28.2100  -17.7800    0.0000 C   0  0  2  0  0  0
   30.5900  -19.1100    0.0000 C   0  0
   25.9000  -21.7700    0.0000 C   0  0
   24.7100  -21.1400    0.0000 C   0  0  1  0  0  0
   23.5900  -19.1100    0.0000 C   0  0
   24.7100  -18.2000    0.0000 C   0  0
   27.0200  -17.0800    0.0000 C   0  0
   29.4000  -17.0800    0.0000 C   0  0  2  0  0  0
   28.2100  -16.1700    0.0000 C   0  0
   30.5900  -17.7800    0.0000 C   0  0
   23.5900  -21.8400    0.0000 C   0  0
   22.4000  -19.8100    0.0000 C   0  0
   22.4000  -21.1400    0.0000 C   0  0
   29.4000  -15.6800    0.0000 O   0  0
   19.9751  -19.8100    0.0000 C   0  0
   19.9751  -21.1400    0.0000 C   0  0
   21.1876  -21.8400    0.0000 N   0  0
   18.7627  -19.1100    0.0000 C   0  0
   17.5503  -19.8100    0.0000 C   0  0
   17.5503  -21.1400    0.0000 C   0  0
   18.7627  -21.8400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 18 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
M  END
> <Source_Id>
C15128

> <Synonyms>
1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
10870

> <Molecular_Formula>
C25H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.256214

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1096  -19.3339    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  1
M  END
> <Source_Id>
C15129

> <Synonyms>
Estra-1,3,5(10)-triene-2,17beta-diol
 2-Hydroxy-3-deoxyestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10)-triene-2,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4ccc(O)cc34)[C@@H]1CC[C@@H]2O

> <MMDid>
10871

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  2  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.5800  -21.2419    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  9 24  1  1
 12 24  1  0
M  END
> <Source_Id>
C15130

> <Synonyms>
6beta,19-Epoxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,19-Epoxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C

> <MMDid>
10872

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   27.5701  -19.9625    0.0000 C   0  0
   27.5701  -21.3628    0.0000 C   0  0
   28.7866  -22.0664    0.0000 C   0  0
   29.9958  -21.3628    0.0000 C   0  0
   29.9958  -19.9625    0.0000 C   0  0
   28.7866  -19.2660    0.0000 C   0  0
   31.2100  -22.0654    0.0000 C   0  0
   32.4229  -21.3609    0.0000 C   0  0
   33.6370  -22.0637    0.0000 C   0  0
   33.6360  -23.4591    0.0000 C   0  0
   34.8500  -24.1548    0.0000 C   0  0
   36.0560  -23.4572    0.0000 C   0  0
   36.0550  -22.0571    0.0000 C   0  0
   34.8480  -21.3543    0.0000 C   0  0
   28.7883  -17.8659    0.0000 O   0  0
   30.0027  -17.1638    0.0000 C   0  0
   28.7882  -23.4499    0.0000 O   0  0
   27.5629  -24.1592    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  6 15  1  0
  7  8  2  0
  2  3  2  0
 15 16  1  0
  8  9  1  0
  3 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C15131

> <Synonyms>
2,5-Dimethoxystilbene
 1,4-Dimethoxy-2-(2-phenylethenyl)benzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Dimethoxystilbene

> <Canonical_Smiles>
COc1ccc(OC)c(\C=C\c2ccccc2)c1

> <MMDid>
10873

> <Molecular_Formula>
C16H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.11503

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  1  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0  1  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.2824  -17.8334    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  6
 13 24  1  6
M  END
> <Source_Id>
C15132

> <Synonyms>
11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H]5O[C@@H]5[C@]12C

> <MMDid>
10874

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 N   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   23.3664  -24.0799    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  2  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 16 24  1  0
M  END
> <Source_Id>
C15133

> <Synonyms>
4-Methyl-4-aza-5-pregnene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Methyl-4-aza-5-pregnene-3,20-dione

> <Canonical_Smiles>
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CC=C12

> <MMDid>
10875

> <Molecular_Formula>
C21H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.235479

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   15.1200  -15.2600    0.0000 C   0  0
   15.1200  -16.6600    0.0000 C   0  0
   16.3324  -17.3600    0.0000 C   0  0
   17.5449  -16.6600    0.0000 C   0  0
   17.5449  -15.2600    0.0000 C   0  0
   16.3324  -14.5600    0.0000 C   0  0
   18.7573  -17.3600    0.0000 C   0  0
   19.9697  -16.6600    0.0000 C   0  0
   19.9697  -15.2600    0.0000 C   0  0
   18.7573  -14.5600    0.0000 C   0  0
   21.1673  -14.5685    0.0000 C   0  0
   22.4203  -15.1263    0.0000 C   0  0
   23.3381  -14.1069    0.0000 C   0  0
   22.6523  -12.9191    0.0000 C   0  0
   21.3106  -13.2043    0.0000 C   0  0
   23.2150  -11.6562    0.0000 O   0  0
   13.9076  -17.3600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 14 16  2  0
  2 17  1  0
M  END
> <Source_Id>
C15134

> <Synonyms>
3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone

> <Canonical_Smiles>
Oc1ccc2CC(CCc2c1)C3CCC(=O)C3

> <MMDid>
10876

> <Molecular_Formula>
C15H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.13068

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   23.5022  -17.4920    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 12 20  2  0
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 14 25  2  0
M  END
> <Source_Id>
C15135

> <Synonyms>
3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1

> <MMDid>
10877

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 O   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.3706  -19.7977    0.0000 C   0  0
   31.7900  -17.0590    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
  8 21  1  0
  3 21  1  1
 16 22  2  0
M  END
> <Source_Id>
C15136

> <Synonyms>
3beta-Hydroxy-D-homo-17a-oxa-5alpha-androstan-17-one
 Isoandrololactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-D-homo-17a-oxa-5alpha-androstan-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
10878

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.2026  -19.0845    0.0000 C   0  0
   19.9817  -19.7818    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 18 22  1  6
 22 23  1  0
 14 24  1  6
M  END
> <Source_Id>
C15137

> <Synonyms>
17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3- one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10879

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0  1  0  0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   31.7900  -17.0590    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  1
 14 22  1  1
 22 23  1  0
M  END
> <Source_Id>
C15138

> <Synonyms>
17beta-Methoxyandrost-5-ene-3beta,16beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Methoxyandrost-5-ene-3beta,16beta-diol

> <Canonical_Smiles>
CO[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10880

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 O   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   29.3706  -19.7977    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  8 20  1  0
  3 20  1  1
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15139

> <Synonyms>
D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCCO[C@@]4(C)CC[C@H]23)C1

> <MMDid>
10881

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.0203  -21.1309    0.0000 F   0  0
   22.0580  -22.4832    0.0000 F   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  0
 19 22  1  0
 14 23  1  6
M  END
> <Source_Id>
C15140

> <Synonyms>
3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10882

> <Molecular_Formula>
C20H32F2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.2421214

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   21.6589  -19.7113    0.0000 C   0  0
   21.6589  -21.1140    0.0000 C   0  0
   22.8736  -21.8154    0.0000 C   0  0
   24.0885  -21.1140    0.0000 C   0  0
   24.0885  -19.7113    0.0000 C   0  0
   22.8736  -19.0100    0.0000 N   0  0
   25.3219  -18.9990    0.0000 N   0  0
   26.5295  -19.6960    0.0000 C   0  0
   27.7141  -19.0119    0.0000 C   0  0
   28.9104  -19.7025    0.0000 C   0  0
   30.1251  -19.0012    0.0000 C   0  0
   30.1251  -17.5984    0.0000 C   0  0
   28.9289  -16.9078    0.0000 C   0  0
   27.7141  -17.6092    0.0000 C   0  0
   25.3216  -17.6074    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  7 15  1  0
M  END
> <Source_Id>
C15141

> <Synonyms>
N-(Phenylmethyl)-N-methyl-2-pyridinamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(Phenylmethyl)-N-methyl-2-pyridinamine

> <Canonical_Smiles>
CN(Cc1ccccc1)c2ccccn2

> <MMDid>
10883

> <Molecular_Formula>
C13H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.115698

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3709  -20.0782    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1039    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  4 19  1  0
  1 19  1  1
  8 20  1  1
 18 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15142

> <Synonyms>
3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol

> <Canonical_Smiles>
COc1ccc2C3=C(CCc2c1)[C@@H]4CCC[C@H](O)[C@@]4(C)CC3

> <MMDid>
10884

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   25.9744  -17.4978    0.0000 C   0  0
   23.6511  -17.4978    0.0000 C   0  0
   25.9686  -18.8861    0.0000 C   0  0
   27.0782  -16.7834    0.0000 C   0  0
   23.6394  -18.8803    0.0000 C   0  0
   22.3846  -16.7948    0.0000 C   0  0
   24.7778  -19.5891    0.0000 O   0  0
   27.1769  -19.5832    0.0000 C   0  0
   28.2284  -17.4281    0.0000 C   0  0
   27.0958  -15.6156    0.0000 O   0  0
   22.3672  -19.5658    0.0000 C   0  0
   21.1121  -17.4803    0.0000 C   0  0
   27.1769  -20.9715    0.0000 C   0  0
   28.2403  -18.7410    0.0000 C   0  0
   29.3552  -16.7599    0.0000 C   0  0
   21.1704  -18.8628    0.0000 C   0  0
   29.3901  -19.3857    0.0000 C   0  0
   30.5754  -17.3991    0.0000 C   0  0
   30.5987  -18.7120    0.0000 C   0  0
   31.7253  -19.3857    0.0000 O   0  0
   28.3936  -21.6740    0.0000 C   0  0
   28.3934  -23.0602    0.0000 C   0  0
   31.7590  -16.6682    0.0000 I   0  0
   29.4066  -20.8097    0.0000 I   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 11 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 19 20  1  0
  5  7  1  0
 12 16  1  0
 18 19  1  0
 13 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
M  END
> <Source_Id>
C15143

> <Synonyms>
(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone

> <Canonical_Smiles>
CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(O)c(I)c3

> <MMDid>
10885

> <Molecular_Formula>
C19H16I2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.918881

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0  1  0  0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   31.8113  -17.3756    0.0000 O   0  0
   29.4356  -15.9605    0.0000 O   0  0
   31.7915  -18.7653    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  2  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
 10 20  1  1
  8 21  1  1
 10 22  1  6
M  END
> <Source_Id>
C15144

> <Synonyms>
16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one

> <Canonical_Smiles>
C[C@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O

> <MMDid>
10886

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 27 28  0  0  0  0            999 V2000
   22.8729  -19.7060    0.0000 C   0  0
   22.8650  -21.1080    0.0000 C   0  0
   24.0781  -21.8160    0.0000 C   0  0
   25.2921  -21.1219    0.0000 C   0  0
   25.3000  -19.7199    0.0000 C   0  0
   24.0942  -19.0120    0.0000 C   0  0
   21.6471  -21.8027    0.0000 O   0  0
   26.5187  -19.0269    0.0000 C   0  0
   27.7284  -19.7357    0.0000 C   0  0
   27.7246  -18.3136    0.0000 C   0  0
   27.7854  -21.1311    0.0000 C   0  0
   28.9248  -21.8400    0.0000 C   0  0
   30.1437  -21.1469    0.0000 C   0  0
   30.1527  -19.7449    0.0000 C   0  0
   28.9430  -19.0361    0.0000 C   0  0
   31.3531  -21.8558    0.0000 O   0  0
   27.7544  -16.8917    0.0000 C   0  0
   25.3063  -18.3269    0.0000 C   0  0
   25.3063  -16.9269    0.0000 C   0  0
   24.3163  -15.9369    0.0000 C   0  0
   23.9540  -18.3145    0.0000 O   0  0
   20.4112  -21.0811    0.0000 C   0  0
   19.2219  -21.7601    0.0000 C   0  0
   20.4179  -19.6702    0.0000 O   0  0
   32.5821  -21.1571    0.0000 C   0  0
   33.7585  -21.8468    0.0000 C   0  0
   32.5220  -19.7406    0.0000 O   0  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  8 10  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  2  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  5  8  1  0
 13 16  1  0
 10 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C15145

> <Synonyms>
4,4-Bis[4-(acetyloxy)phenyl]3-hexanone
 4,4-Bis(4-hydroxyphenyl)-3-hexanone diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-Bis[4-(acetyloxy)phenyl]3-hexanone

> <Canonical_Smiles>
CCC(=O)C(CC)(c1ccc(OC(=O)C)cc1)c2ccc(OC(=O)C)cc2

> <MMDid>
10887

> <Molecular_Formula>
C22H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.162375

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  2  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  2  0
M  END
> <Source_Id>
C15146

> <Synonyms>
Pregna-4,16-diene-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregna-4,16-diene-3,11,20-trione

> <Canonical_Smiles>
CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
10888

> <Molecular_Formula>
C21H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.188195

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0  2  0  0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   25.8755  -20.4324    0.0000 F   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   31.7900  -17.0590    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
 14 22  2  0
  6 23  1  1
 16 24  1  6
M  END
> <Source_Id>
C15147

> <Synonyms>
9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O

> <MMDid>
10889

> <Molecular_Formula>
C20H25FO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.1787732

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  2  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   31.2352  -18.1175    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  2  0
 15 26  1  6
M  END
> <Source_Id>
C15148

> <Synonyms>
9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@H]1C(=O)C

> <MMDid>
10890

> <Molecular_Formula>
C22H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.2100732

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 N   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15149

> <Synonyms>
17beta-Acetamidoandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Acetamidoandrost-4-en-3-one

> <Canonical_Smiles>
CC(=O)N[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10891

> <Molecular_Formula>
C21H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.235479

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   28.2894  -20.4205    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  3 20  1  6
 19 21  2  0
 14 22  2  0
M  END
> <Source_Id>
C15150

> <Synonyms>
14-Hydroxyandrosta-1,4-diene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14-Hydroxyandrosta-1,4-diene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@]1(O)CCC2=O

> <MMDid>
10892

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0  1  0  0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 O   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   30.5761  -15.2005    0.0000 C   0  0
   31.8200  -15.8587    0.0000 C   0  0
   30.5939  -13.7916    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  1  1
 15 17  2  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C15151

> <Synonyms>
17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
10893

> <Molecular_Formula>
C19H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.18311

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   22.3816  -23.6435    0.0000 F   0  0
   24.3614  -23.6435    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  2  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 16 24  1  0
 16 25  1  0
M  END
> <Source_Id>
C15152

> <Synonyms>
4,4-Difluoropregn-5-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-Difluoropregn-5-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@](C)(CCC(=O)C4(F)F)[C@H]3CC[C@]12C

> <MMDid>
10894

> <Molecular_Formula>
C21H28F2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.2057364

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   24.6469  -21.1460    0.0000 C   0  0
   24.6469  -19.7456    0.0000 C   0  0
   23.4565  -21.8461    0.0000 C   0  0
   25.9072  -21.8461    0.0000 C   0  0
   23.4565  -18.9753    0.0000 C   0  0
   25.9072  -18.9753    0.0000 C   0  0
   22.2662  -21.1460    0.0000 C   0  0
   27.1676  -21.1460    0.0000 C   0  0
   22.2662  -19.7456    0.0000 C   0  0
   27.1676  -19.7456    0.0000 C   0  0
   28.3579  -18.9753    0.0000 C   0  0  1  0  0  0
   21.0059  -21.8461    0.0000 O   0  0
   29.6183  -19.7456    0.0000 C   0  0
   28.3579  -17.5749    0.0000 C   0  0
   27.1676  -16.8747    0.0000 C   0  0
   30.8086  -18.9753    0.0000 C   0  0
   31.9990  -19.7456    0.0000 O   0  0
   30.8086  -17.5749    0.0000 O   0  0
   28.9181  -20.7258    0.0000 C   0  0
   30.3185  -20.7258    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 11 13  1  0
 11 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 13 20  1  0
M  END
> <Source_Id>
C15153

> <Synonyms>
(-)-Methallenestrilphenol
 (-)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
 (-)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Methallenestrilphenol

> <Canonical_Smiles>
CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O

> <MMDid>
10895

> <Molecular_Formula>
C17H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.141245

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0  2  0  0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.5839  -23.3536    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 16 24  1  1
 10 24  1  1
M  END
> <Source_Id>
C15154

> <Synonyms>
4beta,5beta-Epoxypregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4beta,5beta-Epoxypregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
10896

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  2  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 Br  0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3454  -18.1167    0.0000 O   0  0
   31.2351  -18.1175    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 15 26  1  6
M  END
> <Source_Id>
C15155

> <Synonyms>
9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]2(C)[C@H]1C(=O)C

> <MMDid>
10897

> <Molecular_Formula>
C22H31BrO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.1456576

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 C   0  0
   19.9966  -21.1417    0.0000 C   0  0
   21.1782  -23.2396    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C15156

> <Synonyms>
3-Acetyl-5alpha-androst-2-en-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Acetyl-5alpha-androst-2-en-17beta-ol

> <Canonical_Smiles>
CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1

> <MMDid>
10898

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
   22.4203  -22.5309    0.0000 C   0  0
   21.1887  -23.2420    0.0000 C   0  0
   23.6213  -23.2244    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  6
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C15157

> <Synonyms>
3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate

> <Canonical_Smiles>
CC(=O)O[C@]1(CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1)C(=O)C

> <MMDid>
10899

> <Molecular_Formula>
C23H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.26136

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  1  0  0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 C   0  0
   22.4203  -22.5309    0.0000 O   0  0
   19.9728  -22.5359    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  2  0
 19 21  1  6
 19 22  1  1
 21 23  3  0
M  END
> <Source_Id>
C15158

> <Synonyms>
3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one

> <Canonical_Smiles>
C[C@]12CC[C@](O)(C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)C#C

> <MMDid>
10900

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   24.3600  -25.9700    0.0000 C   0  0
   24.3600  -24.6400    0.0000 C   0  0
   25.5500  -23.9400    0.0000 O   0  0
   23.1476  -26.6700    0.0000 C   0  0
   20.7900  -26.6700    0.0000 C   0  0  2  0  0  0
   19.6700  -25.9700    0.0000 C   0  0  1  0  0  0
   21.9800  -25.9700    0.0000 C   0  0  1  0  0  0
   20.7900  -28.0700    0.0000 C   0  0
   18.4800  -26.6700    0.0000 C   0  0  2  0  0  0
   19.6700  -24.6400    0.0000 C   0  0
   21.9800  -24.6400    0.0000 C   0  0  2  0  0  0
   19.6700  -28.6300    0.0000 C   0  0
   18.4800  -28.0000    0.0000 C   0  0  1  0  0  0
   17.3600  -25.9700    0.0000 C   0  0
   18.4800  -25.0600    0.0000 C   0  0
   20.7900  -23.9400    0.0000 C   0  0
   23.1700  -23.9400    0.0000 O   0  0
   21.9800  -23.0300    0.0000 C   0  0
   17.3600  -28.6300    0.0000 C   0  0
   16.1700  -26.6700    0.0000 C   0  0
   16.1700  -28.0000    0.0000 C   0  0  2  0  0  0
   14.9800  -28.7000    0.0000 O   0  0
   25.5724  -26.6700    0.0000 C   0  0
   26.7679  -25.9796    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  0
  6 10  1  1
  7 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  1  0
 11 18  1  1
 13 19  1  1
 14 20  1  0
 19 21  1  0
 11 16  1  0
 12 13  1  0
 20 21  1  0
 21 22  1  1
  7  4  1  1
  1 23  2  0
 23 24  1  0
  2 17  1  0
M  END
> <Source_Id>
C15159

> <Synonyms>
3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha- androstan-17-oic acid, delta-lactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C\C(=C\O)\C(=O)O2

> <MMDid>
10901

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   25.7360  -17.8354    0.0000 C   0  0
   25.7360  -19.2336    0.0000 C   0  0
   26.9469  -19.9329    0.0000 C   0  0
   28.1582  -19.2336    0.0000 C   0  0
   28.1582  -17.8354    0.0000 C   0  0
   26.9469  -17.1361    0.0000 O   0  0
   24.5250  -17.1361    0.0000 C   0  0
   23.3139  -17.8354    0.0000 C   0  0
   23.3139  -19.2336    0.0000 C   0  0
   24.5250  -19.9329    0.0000 C   0  0
   29.3716  -19.9343    0.0000 C   0  0
   26.9467  -21.3554    0.0000 C   0  0
   29.3721  -21.3550    0.0000 C   0  0
   30.5850  -22.0549    0.0000 C   0  0
   31.7976  -21.3541    0.0000 C   0  0
   31.7971  -19.9335    0.0000 C   0  0
   30.5840  -19.2336    0.0000 C   0  0
   33.0040  -22.0502    0.0000 O   0  0
   28.9407  -16.6929    0.0000 C   0  0
   29.3709  -18.5356    0.0000 C   0  0
   25.7377  -22.0533    0.0000 C   0  0
   22.0911  -19.9395    0.0000 C   0  0
   20.9024  -19.2530    0.0000 N   0  0
   20.7560  -17.8582    0.0000 C   0  0
   19.3843  -17.5664    0.0000 C   0  0
   18.6828  -18.7810    0.0000 C   0  0
   19.6211  -19.8234    0.0000 C   0  0
   34.1989  -21.3598    0.0000 C   0  0
   22.1049  -17.1375    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  4 11  1  0
  3 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
 15 18  1  0
  5 19  1  0
  5 20  1  0
 12 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 27  1  0
 18 28  1  0
  8 29  1  0
M  END
> <Source_Id>
C15160

> <Synonyms>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol

> <Canonical_Smiles>
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc3cc(O)c(CN4CCCC4)cc13

> <MMDid>
10902

> <Molecular_Formula>
C25H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.230394

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   25.7382  -17.8369    0.0000 C   0  0
   25.7382  -19.2353    0.0000 C   0  0
   26.9492  -19.9346    0.0000 C   0  0
   28.1606  -19.2353    0.0000 C   0  0
   28.1606  -17.8369    0.0000 C   0  0
   26.9492  -17.1376    0.0000 O   0  0
   24.5271  -17.1376    0.0000 C   0  0
   23.3159  -17.8369    0.0000 C   0  0
   23.3159  -19.2353    0.0000 C   0  0
   24.5271  -19.9346    0.0000 C   0  0
   24.5269  -15.7503    0.0000 C   0  0
   23.2942  -15.0386    0.0000 O   0  0
   26.9491  -21.3500    0.0000 C   0  0
   25.7373  -22.0495    0.0000 C   0  0
   22.1047  -17.1377    0.0000 O   0  0
   29.3637  -19.9301    0.0000 C   0  0
   29.3640  -21.3496    0.0000 C   0  0
   30.5766  -22.0493    0.0000 C   0  0
   31.7889  -21.3491    0.0000 C   0  0
   31.7886  -19.9296    0.0000 C   0  0
   30.5760  -19.2298    0.0000 C   0  0
   32.9952  -22.0453    0.0000 O   0  0
   34.1865  -21.3570    0.0000 C   0  0
   28.8606  -16.6245    0.0000 C   0  0
   29.4429  -18.5493    0.0000 C   0  0
   20.8986  -17.8342    0.0000 C   0  0
   19.7165  -17.1519    0.0000 C   0  0
   20.8984  -19.2496    0.0000 O   0  0
   23.2943  -13.6501    0.0000 C   0  0
   24.5185  -12.9433    0.0000 C   0  0
   22.0937  -12.9568    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  7 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
  8 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
 19 22  1  0
 22 23  1  0
  5 24  1  0
  5 25  1  0
 15 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source_Id>
C15161

> <Synonyms>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran- 8-methanol diacetate

> <Canonical_Smiles>
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc3c(COC(=O)C)c(OC(=O)C)ccc13

> <MMDid>
10903

> <Molecular_Formula>
C25H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.18859

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   25.7382  -17.8369    0.0000 C   0  0
   25.7382  -19.2353    0.0000 C   0  0
   26.9492  -19.9346    0.0000 C   0  0
   28.1606  -19.2353    0.0000 C   0  0
   28.1606  -17.8369    0.0000 C   0  0
   26.9492  -17.1376    0.0000 O   0  0
   24.5271  -17.1376    0.0000 C   0  0
   23.3159  -17.8369    0.0000 C   0  0
   23.3159  -19.2353    0.0000 C   0  0
   24.5271  -19.9346    0.0000 C   0  0
   29.3741  -19.9360    0.0000 C   0  0
   26.9490  -21.3572    0.0000 C   0  0
   29.3746  -21.3568    0.0000 C   0  0
   30.5876  -22.0568    0.0000 C   0  0
   31.8004  -21.3559    0.0000 C   0  0
   31.7999  -19.9352    0.0000 C   0  0
   30.5866  -19.2353    0.0000 C   0  0
   33.0069  -22.0521    0.0000 O   0  0
   28.9432  -16.6943    0.0000 C   0  0
   29.3734  -18.5372    0.0000 C   0  0
   25.7399  -22.0552    0.0000 C   0  0
   34.2019  -21.3616    0.0000 C   0  0
   22.1068  -17.1390    0.0000 O   0  0
   24.5269  -15.7503    0.0000 C   0  0
   23.2942  -15.0386    0.0000 N   0  0
   23.1494  -13.6592    0.0000 C   0  0
   21.7928  -13.3708    0.0000 C   0  0
   21.0992  -14.5718    0.0000 C   0  0
   22.0272  -15.6026    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  4 11  1  0
  3 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
 15 18  1  0
  5 19  1  0
  5 20  1  0
 12 21  1  0
 18 22  1  0
  8 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
M  END
> <Source_Id>
C15162

> <Synonyms>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)- 2H-1-benzopyran-7-ol

> <Canonical_Smiles>
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc3c(CN4CCCC4)c(O)ccc13

> <MMDid>
10904

> <Molecular_Formula>
C25H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.230394

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   30.6124  -16.6600    0.0000 C   0  0
   31.8249  -17.3600    0.0000 N   0  0
   33.0373  -16.6600    0.0000 C   0  0
   34.2497  -17.3600    0.0000 C   0  0
   34.2497  -18.7599    0.0000 C   0  0
   35.4622  -19.4599    0.0000 C   0  0
   36.6746  -18.7599    0.0000 C   0  0
   36.6746  -17.3600    0.0000 C   0  0
   35.4622  -16.6600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
M  END
> <Source_Id>
C15163

> <Synonyms>
17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)CNCc5ccccc5

> <MMDid>
10905

> <Molecular_Formula>
C26H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.251129

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0  1  0  0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   27.0415  -15.6804    0.0000 F   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 13 21  1  6
  6 22  1  1
 14 23  1  1
M  END
> <Source_Id>
C15164

> <Synonyms>
12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)[C@@H](F)[C@H](O)[C@H]23

> <MMDid>
10906

> <Molecular_Formula>
C19H27FO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.1944232

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0  1  0  0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   27.0415  -15.6804    0.0000 F   0  0
   24.6845  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 13 21  1  6
  6 22  1  1
 14 23  1  1
M  END
> <Source_Id>
C15165

> <Synonyms>
12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one

> <Canonical_Smiles>
C[C@@]12[C@@H](O)CC[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)[C@@H]2F

> <MMDid>
10907

> <Molecular_Formula>
C19H25FO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.1787732

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   21.2026  -19.0845    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 18 25  1  6
M  END
> <Source_Id>
C15166

> <Synonyms>
5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate
 (2alpha,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10908

> <Molecular_Formula>
C21H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.2257232

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  1
 15 18  2  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 17 21  2  0
 18 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C15167

> <Synonyms>
3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CCc2c1

> <MMDid>
10909

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   22.8274  -19.6772    0.0000 C   0  0
   22.8274  -21.0779    0.0000 C   0  0
   24.0404  -21.7782    0.0000 C   0  0
   25.2535  -21.0779    0.0000 C   0  0
   25.2535  -19.6772    0.0000 C   0  0
   24.0404  -18.9769    0.0000 C   0  0
   21.6145  -21.7782    0.0000 O   0  0
   26.4852  -18.9659    0.0000 C   0  0
   27.6909  -19.6619    0.0000 C   0  0
   26.4849  -17.5763    0.0000 C   0  0
   27.6913  -21.0775    0.0000 C   0  0
   28.9045  -21.7775    0.0000 C   0  0
   30.1174  -21.0768    0.0000 C   0  0
   30.1169  -19.6611    0.0000 C   0  0
   28.9037  -18.9612    0.0000 C   0  0
   31.3262  -21.7742    0.0000 O   0  0
   27.6859  -16.8825    0.0000 C   0  0
   28.8765  -17.5697    0.0000 C   0  0
   25.2509  -16.8642    0.0000 C   0  0
   24.0505  -17.5576    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C15168

> <Synonyms>
4,4'-(2-Ethyl-1-butenylidene)diphenol
 1,1-Bis(4-hydroxyphenyl)-2-ethyl-1-butene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-(2-Ethyl-1-butenylidene)diphenol

> <Canonical_Smiles>
CCC(=C(c1ccc(O)cc1)c2ccc(O)cc2)CC

> <MMDid>
10910

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0  2  0  0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   31.7900  -17.0590    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
 16 22  1  6
M  END
> <Source_Id>
C15169

> <Synonyms>
16alpha-Fluoroandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Fluoroandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](F)C4=O

> <MMDid>
10911

> <Molecular_Formula>
C19H25FO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.1838582

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  1  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   30.2712  -17.7984    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 13 17  1  6
 15 18  1  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
 18 20  2  0
 13 21  1  1
M  END
> <Source_Id>
C15170

> <Synonyms>
17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one

> <Canonical_Smiles>
CC[C@]1(C)CCC2=C1CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@@H]23

> <MMDid>
10912

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   30.5760  -15.2005    0.0000 C   0  0
   31.8200  -15.8586    0.0000 C   0  0
   30.5938  -13.7916    0.0000 O   0  0
   31.8723  -17.2898    0.0000 C   0  0
   33.1095  -17.9451    0.0000 C   0  0
   34.2956  -17.2013    0.0000 C   0  0
   34.3133  -15.8401    0.0000 C   0  0
   33.0061  -15.1148    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  2  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 28  1  0
M  END
> <Source_Id>
C15171

> <Synonyms>
17beta-Hydroxyestr-4-en-3-one benzoate
 Nandrolone benzoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxyestr-4-en-3-one benzoate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)c5ccccc5

> <MMDid>
10913

> <Molecular_Formula>
C25H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.219495

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.5211  -24.0094    0.0000 F   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.2712  -17.7984    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  9 24  1  6
  6 25  1  1
 14 26  1  6
M  END
> <Source_Id>
C15172

> <Synonyms>
6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione
 6alpha-Fluoro-11beta,17-dihydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
10914

> <Molecular_Formula>
C21H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.2049882

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  2  0  0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   31.4261  -18.8077    0.0000 P   0  0
   32.8261  -18.8077    0.0000 O   0  0
   31.4261  -20.2077    0.0000 O   0  0
   31.4261  -17.4077    0.0000 O   0  0
   32.6511  -20.9148    0.0000 C   0  0
   33.8335  -20.2319    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  2  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  1  1
 15 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <Source_Id>
C15173

> <Synonyms>
3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester
 (3beta-Hydroxy-20-oxopregn-5-en-16-yl)phosphonic acid monoethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester

> <Canonical_Smiles>
CCOP(=O)(O)C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C

> <MMDid>
10915

> <Molecular_Formula>
C23H37O5P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.237862

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1040    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
   18.7443  -22.1315    0.0000 C   0  0
   17.5311  -21.4494    0.0000 O   0  0
   18.7603  -23.5200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15174

> <Synonyms>
Estra-1,3,5-(10)-trien-17-one-3-oxyacetic acid
 3-O-(Carboxymethyl)estrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5-(10)-trien-17-one-3-oxyacetic acid

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC(=O)O)ccc34)[C@@H]1CCC2=O

> <MMDid>
10916

> <Molecular_Formula>
C20H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.16746

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 N   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   23.5577  -23.1696    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 17 20  1  0
 14 21  1  1
 14 22  1  6
 19 23  2  0
M  END
> <Source_Id>
C15175

> <Synonyms>
17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one

> <Canonical_Smiles>
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC=C12

> <MMDid>
10917

> <Molecular_Formula>
C20H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.235479

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0  2  0  0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   23.5801  -17.7391    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 11 20  1  6
 14 21  1  1
 14 22  1  6
M  END
> <Source_Id>
C15176

> <Synonyms>
17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10918

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   27.0200  -19.8100    0.0000 C   0  0  2  0  0  0
   25.9000  -19.1100    0.0000 C   0  0  1  0  0  0
   28.2100  -19.1100    0.0000 C   0  0  1  0  0  0
   27.0200  -21.2100    0.0000 C   0  0
   24.7100  -19.8100    0.0000 C   0  0  2  0  0  0
   25.9000  -17.7800    0.0000 C   0  0
   28.2100  -17.7800    0.0000 C   0  0  2  0  0  0
   30.5900  -19.1100    0.0000 C   0  0
   25.9000  -21.7700    0.0000 C   0  0
   24.7100  -21.1400    0.0000 C   0  0
   23.5900  -19.1100    0.0000 C   0  0
   24.7100  -18.2000    0.0000 C   0  0
   27.0200  -17.0800    0.0000 C   0  0
   29.4000  -17.0800    0.0000 C   0  0  2  0  0  0
   28.2100  -16.1700    0.0000 C   0  0
   30.5900  -17.7800    0.0000 C   0  0
   23.5900  -21.7700    0.0000 C   0  0
   22.4000  -19.8100    0.0000 C   0  0
   22.4000  -21.1400    0.0000 C   0  0
   29.4000  -15.6800    0.0000 O   0  0
   30.7300  -16.7300    0.0000 C   0  0
   19.9751  -19.8100    0.0000 C   0  0
   19.9751  -21.1400    0.0000 N   0  0
   21.1876  -21.8400    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 14 21  1  6
 18 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
M  END
> <Source_Id>
C15177

> <Synonyms>
17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10919

> <Molecular_Formula>
C21H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.219829

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   20.8494   -9.5920    0.0000 C   0  0
   22.0443   -8.8892    0.0000 C   0  0
   23.2392   -9.5920    0.0000 N   0  0
   24.5044   -8.8892    0.0000 N   0  0
   25.6993   -9.5920    0.0000 C   0  0
   26.8942   -8.8892    0.0000 C   0  0
   19.7248   -8.7486    0.0000 O   0  0
   18.6002   -9.5920    0.0000 C   0  0
   19.0922  -10.9275    0.0000 C   0  0
   20.4276  -10.9275    0.0000 C   0  0
   17.4053   -8.8892    0.0000 N   0  3
   16.0698   -9.7326    0.0000 O   0  5
   17.4053   -7.5537    0.0000 O   0  0
   28.1018   -9.5735    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
C15178

> <Synonyms>
5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone

> <Canonical_Smiles>
OCCN\N=C\c1oc(cc1)[N+](=O)[O-]

> <MMDid>
10920

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   19.4600  -18.7600    0.0000 C   0  0
   19.4600  -20.1600    0.0000 C   0  0
   20.6724  -20.8600    0.0000 C   0  0
   21.8849  -20.1600    0.0000 C   0  0
   21.8849  -18.7600    0.0000 C   0  0
   20.6724  -18.0600    0.0000 C   0  0
   23.1160  -18.0490    0.0000 C   0  0
   24.3212  -18.7447    0.0000 C   0  0
   23.1157  -16.6601    0.0000 C   0  0
   21.8914  -15.9534    0.0000 C   0  0
   21.8913  -14.5601    0.0000 C   0  0
   20.6788  -13.8602    0.0000 C   0  0
   19.4664  -14.5603    0.0000 C   0  0
   19.4665  -15.9536    0.0000 C   0  0
   20.6790  -16.6535    0.0000 C   0  0
   24.3162  -15.9666    0.0000 C   0  0
   25.5062  -16.6535    0.0000 C   0  0
   26.7185  -15.9533    0.0000 C   0  0
   26.7184  -14.5533    0.0000 C   0  0
   25.5284  -13.8665    0.0000 C   0  0
   24.3161  -14.5666    0.0000 C   0  0
   18.2476  -20.8600    0.0000 O   0  0
   17.0521  -20.1696    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
  2 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C15179

> <Synonyms>
1,1-Diphenyl-2-(4-methoxyphenyl)propene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Diphenyl-2-(4-methoxyphenyl)propene

> <Canonical_Smiles>
COc1ccc(cc1)C(=C(c2ccccc2)c3ccccc3)C

> <MMDid>
10921

> <Molecular_Formula>
C22H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.151415

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   23.5577  -23.1696    0.0000 S   0  0
   22.3675  -23.8524    0.0000 C   0  0
   21.1890  -23.1675    0.0000 O   0  0
   22.3632  -25.2695    0.0000 C   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
M  END
> <Source_Id>
C15180

> <Synonyms>
17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(SC(=O)C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10922

> <Molecular_Formula>
C24H34O4S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.217781

$$$$

  SciTegic01210910582D

 31 35  0  0  1  0            999 V2000
   21.0700  -16.1000    0.0000 O   0  0
   21.0700  -17.5000    0.0000 C   0  0
   22.2824  -18.2000    0.0000 C   0  0
   23.4949  -17.5000    0.0000 C   0  0
   23.4949  -16.1000    0.0000 C   0  0  2  0  0  0
   22.2824  -15.4000    0.0000 C   0  0  1  0  0  0
   24.7073  -18.2000    0.0000 C   0  0
   25.9197  -17.5000    0.0000 C   0  0
   25.9197  -16.1000    0.0000 C   0  0
   24.7073  -15.4000    0.0000 C   0  0
   27.1321  -15.4000    0.0000 C   0  0  1  0  0  0
   27.1322  -14.0000    0.0000 C   0  0  2  0  0  0
   25.9198  -13.3000    0.0000 C   0  0
   24.7073  -14.0000    0.0000 C   0  0  1  0  0  0
   29.5570  -15.4000    0.0000 C   0  0
   29.5570  -14.0000    0.0000 C   0  0
   28.3446  -13.3000    0.0000 C   0  0
   22.2824  -19.6000    0.0000 C   0  0
   24.7073  -19.6000    0.0000 O   0  0
   19.8576  -18.2000    0.0000 O   0  0
   27.1173  -18.1915    0.0000 O   0  0
   28.3446  -11.9000    0.0000 O   0  0
   22.2824  -14.0002    0.0000 C   0  0
   21.0532  -13.2904    0.0000 O   0  0
   19.8493  -13.9854    0.0000 C   0  0
   23.4949  -14.7000    0.0000 C   0  0
   24.7073  -12.6000    0.0000 O   0  0
   23.4969  -11.9012    0.0000 C   0  0
   23.4969  -10.5012    0.0000 C   0  0
   22.3024  -12.5910    0.0000 O   0  0
   27.1322  -12.6000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  3 18  2  0
  7 19  1  0
 19 18  1  0
  2 20  2  0
  8 21  2  0
 17 22  2  0
  6 23  1  6
 23 24  1  0
 24 25  1  0
  5 26  1  1
 14 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  2  0
 12 31  1  1
M  END
> <Source_Id>
C15181

> <Synonyms>
Wortmannin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Wortmannin

> <Canonical_Smiles>
COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(=O)C)[C@]1(C)c23

> <MMDid>
10923

> <Molecular_Formula>
C23H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.14712

$$$$

  SciTegic01210910582D

 73 76  0  0  1  0            999 V2000
   27.4366  -22.9596    0.0000 N   0  0
   28.6197  -22.2637    0.0000 C   0  0  2  0  0  0
   27.4366  -24.3515    0.0000 C   0  0
   26.1839  -22.2637    0.0000 C   0  0
   29.8028  -22.9596    0.0000 C   0  0
   28.6197  -20.8718    0.0000 C   0  0
   26.1839  -25.0475    0.0000 C   0  0
   28.6197  -25.0475    0.0000 O   0  0
   26.1839  -20.8718    0.0000 C   0  0
   30.9859  -22.2637    0.0000 O   0  0
   29.8028  -24.0731    0.0000 O   0  0
   27.4366  -20.1062    0.0000 C   0  0
   26.1839  -26.4393    0.0000 C   0  0  2  0  0  0
   25.0008  -24.2820    0.0000 O   0  0
   32.2386  -22.9596    0.0000 C   0  0  2  0  0  0
   27.3669  -27.1352    0.0000 O   0  0
   24.9311  -27.1352    0.0000 C   0  0  1  0  0  0
   25.9054  -27.8312    0.0000 O   0  0
   33.4218  -22.2637    0.0000 C   0  0  1  0  0  0
   32.2386  -24.3515    0.0000 C   0  0
   27.3669  -28.5272    0.0000 C   0  0  2  0  0  0
   24.9311  -28.4576    0.0000 C   0  0
   23.7480  -26.3697    0.0000 C   0  0
   34.6744  -22.9596    0.0000 C   0  0
   33.4218  -20.8718    0.0000 C   0  0
   33.4218  -25.0475    0.0000 C   0  0
   28.5500  -29.2231    0.0000 C   0  0
   26.1839  -29.2231    0.0000 C   0  0
   35.8576  -22.2637    0.0000 C   0  0  1  0  0  0
   33.4218  -26.4393    0.0000 C   0  0  1  0  0  0
   34.6744  -24.2820    0.0000 O   0  0
   28.5500  -30.6151    0.0000 C   0  0  1  0  0  0
   37.0407  -22.9596    0.0000 C   0  0
   35.8576  -20.8718    0.0000 C   0  0
   34.6744  -27.1352    0.0000 C   0  0
   32.2386  -27.1352    0.0000 C   0  0
   29.7331  -31.3110    0.0000 C   0  0
   27.3669  -31.3110    0.0000 O   0  0
   38.2238  -22.2637    0.0000 C   0  0  2  0  0  0
   37.0407  -20.1757    0.0000 C   0  0
   34.6744  -28.4576    0.0000 C   0  0
   29.7331  -32.7030    0.0000 C   0  0
   30.9859  -30.6151    0.0000 C   0  0
   27.3669  -32.7030    0.0000 C   0  0
   38.2238  -20.8718    0.0000 C   0  0  1  0  0  0
   39.4765  -22.9596    0.0000 O   0  0
   35.8576  -29.1535    0.0000 C   0  0  2  0  0  0
   33.4218  -29.1535    0.0000 C   0  0
   30.9163  -33.3989    0.0000 C   0  0
   39.4765  -20.1062    0.0000 O   0  0
   35.8576  -30.5454    0.0000 C   0  0  2  0  0  0
   37.0407  -28.4576    0.0000 O   0  0
   30.9163  -34.7907    0.0000 C   0  0
   37.0407  -31.2414    0.0000 C   0  0
   34.6049  -31.2414    0.0000 O   0  0
   32.1691  -35.4867    0.0000 C   0  0
   37.0407  -32.6333    0.0000 C   0  0  1  0  0  0
   38.2238  -30.5454    0.0000 O   0  0
   34.6049  -32.6333    0.0000 C   0  0
   33.3521  -34.7907    0.0000 C   0  0
   35.8576  -33.3292    0.0000 C   0  0
   38.2238  -33.3292    0.0000 C   0  0
   34.7441  -34.7907    0.0000 C   0  0  2  0  0  0
   35.0921  -36.1131    0.0000 C   0  0
   40.7187  -20.7827    0.0000 C   0  0
   41.9190  -20.0489    0.0000 C   0  0
   39.4765  -24.3524    0.0000 C   0  0
   40.7536  -22.2013    0.0000 O   0  0
   43.1523  -20.7202    0.0000 C   0  0
   41.9538  -18.6506    0.0000 C   0  0
   43.1221  -19.0347    0.0000 C   0  0
   44.3083  -20.0135    0.0000 O   0  0
   43.0593  -17.9317    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
 15 10  1  6
 13 16  1  6
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 21 16  1  6
 17 22  1  0
 17 23  1  1
 19 24  1  0
 19 25  1  6
 20 26  1  0
 21 27  1  0
 21 28  1  0
 29 24  1  6
 26 30  1  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  1
 32 37  1  0
 32 38  1  1
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 41 47  1  0
 41 48  1  0
 42 49  1  0
 45 50  1  1
 47 51  1  0
 47 52  1  1
 49 53  2  0
 51 54  1  0
 51 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  2  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 57 62  1  6
 60 63  1  0
 63 64  1  6
  9 12  1  0
 22 28  1  0
 40 45  1  0
 61 63  1  0
 50 65  1  0
 65 66  1  0
 46 67  1  0
 65 68  2  0
 66 69  1  0
 66 70  1  0
 66 71  1  0
 69 72  1  0
 70 73  1  0
M  END
> <Source_Id>
C15182

> <Synonyms>
Temsirolimus
 CCI 779
 42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Temsirolimus

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)C(
C)(CO)CO

> <MMDid>
10924

> <Molecular_Formula>
C56H87NO16

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.602489

$$$$

  SciTegic01210910582D

 69 72  0  0  1  0            999 V2000
   28.4650  -22.5237    0.0000 N   0  0
   29.6538  -21.8244    0.0000 C   0  0  2  0  0  0
   28.4650  -23.9224    0.0000 C   0  0
   27.2063  -21.8244    0.0000 C   0  0
   30.8425  -22.5237    0.0000 C   0  0
   29.6538  -20.4259    0.0000 C   0  0
   27.2063  -24.6216    0.0000 C   0  0
   29.6538  -24.6216    0.0000 O   0  0
   27.2063  -20.4259    0.0000 C   0  0
   32.0314  -21.8244    0.0000 O   0  0
   30.8425  -23.6426    0.0000 O   0  0
   28.4650  -19.6567    0.0000 C   0  0
   27.2063  -26.0202    0.0000 C   0  0  2  0  0  0
   26.0175  -23.8524    0.0000 O   0  0
   33.2902  -22.5237    0.0000 C   0  0  2  0  0  0
   28.3950  -26.7196    0.0000 O   0  0
   25.9475  -26.7196    0.0000 C   0  0  1  0  0  0
   27.2063  -27.4188    0.0000 O   0  0
   34.4789  -21.8244    0.0000 C   0  0  1  0  0  0
   33.2902  -23.9224    0.0000 C   0  0
   28.3950  -28.1181    0.0000 C   0  0  2  0  0  0
   25.9475  -28.0482    0.0000 C   0  0
   24.7587  -25.9503    0.0000 C   0  0
   35.7377  -22.5237    0.0000 C   0  0
   34.4789  -20.4259    0.0000 C   0  0
   34.4789  -24.6216    0.0000 C   0  0
   29.5839  -28.8174    0.0000 C   0  0
   27.2063  -28.8174    0.0000 C   0  0
   36.9265  -21.8244    0.0000 C   0  0  1  0  0  0
   34.4789  -26.0202    0.0000 C   0  0  1  0  0  0
   35.7377  -23.8524    0.0000 O   0  0
   29.5839  -30.2160    0.0000 C   0  0  1  0  0  0
   38.1152  -22.5237    0.0000 C   0  0
   36.9265  -20.4259    0.0000 C   0  0
   35.7377  -26.7196    0.0000 C   0  0
   33.2902  -26.7196    0.0000 C   0  0
   30.7727  -30.9153    0.0000 C   0  0
   28.3950  -30.9153    0.0000 O   0  0
   39.3040  -21.8244    0.0000 C   0  0  2  0  0  0
   38.1152  -19.7266    0.0000 C   0  0
   35.7377  -28.0482    0.0000 C   0  0
   30.7727  -32.3139    0.0000 C   0  0
   32.0314  -30.2160    0.0000 C   0  0
   28.3950  -32.3139    0.0000 C   0  0
   39.3040  -20.4259    0.0000 C   0  0  1  0  0  0
   40.5627  -22.5237    0.0000 O   0  0
   36.9265  -28.7474    0.0000 C   0  0  2  0  0  0
   34.4789  -28.7474    0.0000 C   0  0
   31.9615  -33.0132    0.0000 C   0  0
   40.5627  -19.6567    0.0000 O   0  0
   36.9265  -30.1461    0.0000 C   0  0  2  0  0  0
   38.1152  -28.0482    0.0000 O   0  0
   31.9615  -34.4118    0.0000 C   0  0
   38.1152  -30.8454    0.0000 C   0  0
   35.6677  -30.8454    0.0000 O   0  0
   33.2202  -35.1111    0.0000 C   0  0
   38.1152  -32.2439    0.0000 C   0  0  1  0  0  0
   39.3040  -30.1461    0.0000 O   0  0
   35.6677  -32.2439    0.0000 C   0  0
   34.4090  -34.4118    0.0000 C   0  0
   36.9265  -32.9433    0.0000 C   0  0
   39.3040  -32.9433    0.0000 C   0  0
   35.8076  -34.4118    0.0000 C   0  0  2  0  0  0
   36.1572  -35.7404    0.0000 C   0  0
   40.5627  -23.9232    0.0000 C   0  0
   41.9622  -19.6567    0.0000 P   0  0
   43.3616  -19.6567    0.0000 C   0  0
   41.9622  -21.0561    0.0000 C   0  0
   41.9622  -18.2573    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
 15 10  1  6
 13 16  1  6
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 21 16  1  6
 17 22  1  0
 17 23  1  1
 19 24  1  0
 19 25  1  6
 20 26  1  0
 21 27  1  0
 21 28  1  0
 29 24  1  6
 26 30  1  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  1
 32 37  1  0
 32 38  1  1
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 41 47  1  0
 41 48  1  0
 42 49  1  0
 45 50  1  1
 47 51  1  0
 47 52  1  1
 49 53  2  0
 51 54  1  0
 51 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  2  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 57 62  1  6
 60 63  1  0
 63 64  1  6
  9 12  1  0
 22 28  1  0
 40 45  1  0
 61 63  1  0
 46 65  1  0
 50 66  1  0
 66 67  1  0
 66 68  1  0
 66 69  2  0
M  END
> <Source_Id>
C15183

> <Synonyms>
AP 23573
 42-(Dimethylphosphinate)rapamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AP 23573

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OP(=O)(C
)C

> <MMDid>
10925

> <Molecular_Formula>
C53H84NO14P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.562946

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0  1  0  0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   25.8721  -23.1697    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  9 22  1  6
M  END
> <Source_Id>
C15184

> <Synonyms>
17beta-Hydroxy-6alpha-methylandrost-4-en-3-one
 6alpha-Methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-6alpha-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
10926

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   30.2712  -18.0784    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 14 28  1  6
M  END
> <Source_Id>
C15185

> <Synonyms>
21-Acetyloxy-17-hydroxypregna-1,4-diene-3,20-dione
 11-Deoxyprednisone acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Acetyloxy-17-hydroxypregna-1,4-diene-3,20-dione

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10927

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  1  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   28.9189  -16.7608    0.0000 O   0  0
   30.2712  -17.7984    0.0000 C   0  0
   31.6235  -17.7861    0.0000 C   0  0
   30.1378  -16.0573    0.0000 C   0  0
   31.3618  -16.7646    0.0000 C   0  0
   30.1375  -14.6304    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 16 18  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 18  2  0
  7 19  1  1
 14 20  1  1
 14 21  1  6
 21 22  3  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C15186

> <Synonyms>
5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate
 17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate

> <Canonical_Smiles>
CC(=O)O[C@]1(CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C)C#C

> <MMDid>
10928

> <Molecular_Formula>
C23H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.24023

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0  2  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.4224  -17.5534    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  1
 13 24  1  1
M  END
> <Source_Id>
C15187

> <Synonyms>
11beta,12beta-Epoxypregn-4-ene-3,20-dione
 11beta,12beta-Epoxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,12beta-Epoxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H]5O[C@H]5[C@]12C

> <MMDid>
10929

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  1  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  1
 11 16  1  0
 13 17  1  1
 15 18  1  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 18 21  2  0
 17 22  2  0
M  END
> <Source_Id>
C15188

> <Synonyms>
19-Nor-5alpha-pregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-Nor-5alpha-pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
10930

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   14.0000  -15.8200    0.0000 C   0  0
   14.0000  -17.2200    0.0000 C   0  0
   15.2124  -17.9200    0.0000 C   0  0
   16.4249  -17.2200    0.0000 C   0  0
   16.4249  -15.8200    0.0000 C   0  0
   15.2124  -15.1200    0.0000 C   0  0
   17.6373  -17.9200    0.0000 C   0  0
   18.8497  -17.2200    0.0000 C   0  0
   18.8497  -15.8200    0.0000 C   0  0
   17.6373  -15.1200    0.0000 O   0  0
   20.0473  -17.9115    0.0000 C   0  0
   20.0473  -19.3197    0.0000 C   0  0
   21.2598  -20.0197    0.0000 C   0  0
   22.4722  -19.3197    0.0000 C   0  0
   22.4722  -17.9115    0.0000 C   0  0
   21.2597  -17.2115    0.0000 C   0  0
   23.6831  -20.0188    0.0000 Cl  0  0
   20.0473  -15.1285    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  9 18  2  0
M  END
> <Source_Id>
C15189

> <Synonyms>
3-(4-Chlorophenyl)-2H-1-benzopyran-2-one
 3-(p-Chlorophenyl)coumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(4-Chlorophenyl)-2H-1-benzopyran-2-one

> <Canonical_Smiles>
Clc1ccc(cc1)C2=Cc3ccccc3OC2=O

> <MMDid>
10931

> <Molecular_Formula>
C15H9ClO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.02910771

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0  1  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.2021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -15.5845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -15.4857    0.0000 O   0  0
   26.6684  -16.8000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 13 24  1  6
M  END
> <Source_Id>
C15190

> <Synonyms>
12alpha-Methylpregna-4,9(11)-diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Methylpregna-4,9(11)-diene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]4CC[C@H](C(=O)C)[C@@]14C

> <MMDid>
10932

> <Molecular_Formula>
C22H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.22458

$$$$

  SciTegic01210910582D

 21 23  0  0  0  0            999 V2000
   26.0484  -18.2004    0.0000 C   0  0
   23.7247  -18.2004    0.0000 C   0  0
   26.0426  -19.5890    0.0000 C   0  0
   27.1523  -17.4859    0.0000 C   0  0
   23.7130  -19.5832    0.0000 C   0  0
   22.4580  -17.4973    0.0000 C   0  0
   24.8516  -20.2921    0.0000 O   0  0
   26.9011  -20.6362    0.0000 C   0  0
   28.3028  -18.1308    0.0000 C   0  0
   27.1700  -16.3180    0.0000 O   0  0
   22.4406  -20.2688    0.0000 C   0  0
   21.1853  -18.1829    0.0000 C   0  0
   28.3146  -19.4439    0.0000 C   0  0
   29.4296  -17.4625    0.0000 C   0  0
   21.2436  -19.5657    0.0000 C   0  0
   29.4646  -20.0887    0.0000 C   0  0
   30.5800  -18.1017    0.0000 C   0  0
   30.6033  -19.4148    0.0000 C   0  0
   31.8001  -20.0887    0.0000 O   0  0
   28.4634  -20.6485    0.0000 C   0  0
   26.9011  -22.0362    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  9 13  2  0
  9 14  1  0
 11 15  2  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 18 19  1  0
  5  7  1  0
 12 15  1  0
 17 18  1  0
  8 20  1  0
  8 21  1  0
M  END
> <Source_Id>
C15191

> <Synonyms>
(2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
 2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

> <Canonical_Smiles>
CC(C)c1oc2ccccc2c1C(=O)c3ccc(O)cc3

> <MMDid>
10933

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  2  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.8796  -16.7706    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  1
  2 21  1  1
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15192

> <Synonyms>
9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]35O[C@H]5C[C@]12C

> <MMDid>
10934

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   25.4444  -21.9336    0.0000 N   0  0
   25.8782  -20.6019    0.0000 C   0  0
   24.7476  -19.7726    0.0000 C   0  0
   23.6101  -20.6019    0.0000 C   0  0
   24.0438  -21.9336    0.0000 N   0  0
   22.2535  -20.1631    0.0000 C   0  0
   21.2195  -21.0967    0.0000 C   0  0
   24.7488  -18.3403    0.0000 C   0  0
   27.2370  -20.1647    0.0000 C   0  0
   25.9852  -17.6276    0.0000 C   0  0
   25.9862  -16.2276    0.0000 C   0  0
   24.7742  -15.5268    0.0000 C   0  0
   23.5378  -16.2395    0.0000 C   0  0
   23.5369  -17.6395    0.0000 C   0  0
   28.2686  -21.0988    0.0000 C   0  0
   29.6013  -20.6700    0.0000 C   0  0
   29.8962  -19.3014    0.0000 C   0  0
   28.8646  -18.3672    0.0000 C   0  0
   27.5319  -18.7961    0.0000 C   0  0
   22.3112  -18.3462    0.0000 O   0  0
   31.2178  -18.8763    0.0000 O   0  0
   32.2685  -19.8277    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  2  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 19  1  0
 14 20  1  0
 17 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15193

> <Synonyms>
2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol

> <Canonical_Smiles>
CCc1n[nH]c(c2ccc(OC)cc2)c1c3ccccc3O

> <MMDid>
10935

> <Molecular_Formula>
C18H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.136828

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
M  END
> <Source_Id>
C15194

> <Synonyms>
Androsta-4,9(11)-diene-3,17-dione
 9(11)-Dehydroandrostenedione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androsta-4,9(11)-diene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
10936

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910582D

 23 26  0  0  0  0            999 V2000
   16.6600  -17.0100    0.0000 C   0  0
   16.6600  -18.4100    0.0000 C   0  0
   17.8724  -19.1100    0.0000 C   0  0
   19.0849  -18.4100    0.0000 C   0  0
   19.0849  -17.0100    0.0000 C   0  0
   17.8724  -16.3100    0.0000 O   0  0
   15.4476  -16.3100    0.0000 C   0  0
   14.2351  -17.0100    0.0000 C   0  0
   14.2351  -18.4100    0.0000 C   0  0
   15.4476  -19.1100    0.0000 C   0  0
   15.4476  -14.9102    0.0000 C   0  0
   16.6768  -14.2003    0.0000 C   0  0
   16.6766  -12.8003    0.0000 C   0  0
   15.4641  -12.1004    0.0000 C   0  0
   14.2349  -12.8103    0.0000 C   0  0
   14.2351  -14.2103    0.0000 C   0  0
   20.3160  -16.2990    0.0000 N   0  0
   17.8724  -20.5098    0.0000 O   0  0
   21.5212  -16.9947    0.0000 C   0  0
   22.7335  -16.2946    0.0000 C   0  0
   22.7335  -14.8946    0.0000 O   0  0
   21.5283  -14.1989    0.0000 C   0  0
   20.3159  -14.8990    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  5 17  1  0
  3 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 23  1  0
M  END
> <Source_Id>
C15195
DB02656

> <Synonyms>
LY 294002
 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
LY 294002

> <Canonical_Smiles>
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4

> <MMDid>
10937

> <Molecular_Formula>
C19H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.120844

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   12.1800  -17.9900    0.0000 C   0  0
   12.1800  -19.3900    0.0000 C   0  0
   13.3924  -20.0900    0.0000 C   0  0
   14.6049  -19.3900    0.0000 C   0  0
   14.6049  -17.9900    0.0000 C   0  0
   13.3924  -17.2900    0.0000 C   0  0
   15.8173  -20.0900    0.0000 C   0  0
   17.0297  -19.3900    0.0000 C   0  0
   17.0297  -17.9900    0.0000 C   0  0
   15.8173  -17.2900    0.0000 C   0  0
   18.2422  -20.0900    0.0000 C   0  0
   19.4546  -19.3900    0.0000 C   0  0
   19.4546  -17.9900    0.0000 C   0  0
   18.2422  -17.2900    0.0000 C   0  0
   13.3924  -15.8902    0.0000 O   0  0
   15.8173  -15.8900    0.0000 O   0  0
   18.2422  -15.8903    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  6 15  2  0
 10 16  1  0
 14 17  1  0
M  END
> <Source_Id>
C15196

> <Synonyms>
3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone

> <Canonical_Smiles>
Oc1cccc2cc3CCCC(=O)c3c(O)c12

> <MMDid>
10938

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 C   0  0
   30.5383  -14.8650    0.0000 N   0  0
   30.1136  -13.5350    0.0000 N   0  0
   28.7174  -13.5280    0.0000 C   0  0
   28.2793  -14.8537    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21 25  1  0
M  END
> <Source_Id>
C15197

> <Synonyms>
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c5cc[nH]n5

> <MMDid>
10939

> <Molecular_Formula>
C22H32N2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.251463

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  1  0  0  0
   20.9052  -20.5759    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   22.4203  -22.5309    0.0000 C   0  0
   21.1887  -23.2420    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  6
 14 21  1  1
 19 22  1  1
 22 23  1  0
M  END
> <Source_Id>
C15198

> <Synonyms>
3-Ethyl-5alpha-androstane-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethyl-5alpha-androstane-3alpha,17beta-diol

> <Canonical_Smiles>
CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1

> <MMDid>
10940

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   20.4852  -21.0659    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.6749  -22.2788    0.0000 C   0  0
   20.9625  -23.4211    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 19 22  1  6
 22 23  3  0
M  END
> <Source_Id>
C15199

> <Synonyms>
3-Ethynyl-5alpha-androstane-3beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Ethynyl-5alpha-androstane-3beta,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CC[C@@H]2O

> <MMDid>
10941

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  2  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   24.8796  -16.7706    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  2  0
  6 22  1  1
  2 22  1  1
M  END
> <Source_Id>
C15200

> <Synonyms>
9beta,11beta-Epoxyandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9beta,11beta-Epoxyandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12C[C@@H]3O[C@]34[C@@H](CCC5=CC(=O)CC[C@]45C)[C@@H]1CCC2=O

> <MMDid>
10942

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0  2  0  0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0  1  0  0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  1  6
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  6
  8 20  1  1
M  END
> <Source_Id>
C15201

> <Synonyms>
5beta-Estrane-3alpha,17beta-diol
 19-Nor-5beta-androstane-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5beta-Estrane-3alpha,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O

> <MMDid>
10943

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   23.4668  -18.9951    0.0000 C   0  0
   23.4668  -20.3910    0.0000 C   0  0
   24.6756  -21.0889    0.0000 C   0  0
   25.8845  -20.3910    0.0000 C   0  0
   25.8845  -18.9951    0.0000 C   0  0
   24.6756  -18.2973    0.0000 C   0  0
   27.1119  -18.2862    0.0000 C   0  0
   28.3136  -18.9799    0.0000 C   0  0
   29.5223  -18.2818    0.0000 C   0  0
   29.5223  -16.8860    0.0000 C   0  0
   28.3207  -16.1924    0.0000 C   0  0
   27.1118  -16.8904    0.0000 C   0  0
   30.7453  -16.1796    0.0000 O   0  0
   27.0992  -21.0924    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
  4 14  1  0
M  END
> <Source_Id>
C15202

> <Synonyms>
2'-Chloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Chloro-4-biphenylol

> <Canonical_Smiles>
Oc1ccc(cc1)c2ccccc2Cl

> <MMDid>
10944

> <Molecular_Formula>
C12H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.03419271

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   24.6843  -18.6198    0.0000 C   0  0
   24.6843  -20.0133    0.0000 C   0  0
   25.8912  -20.7101    0.0000 C   0  0
   27.0983  -20.0133    0.0000 C   0  0
   27.0983  -18.6198    0.0000 C   0  0
   25.8912  -17.9229    0.0000 O   0  0
   23.4773  -17.9229    0.0000 C   0  0
   22.2701  -18.6198    0.0000 C   0  0
   22.2701  -20.0133    0.0000 C   0  0
   23.4773  -20.7101    0.0000 C   0  0
   28.3238  -17.9118    0.0000 C   0  0
   29.5235  -18.6046    0.0000 C   0  0
   30.7303  -17.9074    0.0000 C   0  0
   30.7303  -16.5136    0.0000 C   0  0
   29.5306  -15.8212    0.0000 C   0  0
   28.3237  -16.5180    0.0000 C   0  0
   25.8911  -22.1247    0.0000 O   0  0
   27.1320  -15.8298    0.0000 O   0  0
   27.1319  -14.4203    0.0000 C   0  0
   21.0472  -20.7194    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
M  END
> <Source_Id>
C15203

> <Synonyms>
6-Hydroxy-2'-methoxyflavone
 6-Hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxy-2'-methoxyflavone

> <Canonical_Smiles>
COc1ccccc1C2=CC(=O)c3cc(O)ccc3O2

> <MMDid>
10945

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   25.2517  -19.6582    0.0000 C   0  0
   25.2517  -21.0561    0.0000 C   0  0
   26.4624  -21.7550    0.0000 C   0  0
   27.6733  -21.0561    0.0000 C   0  0
   27.6733  -19.6582    0.0000 C   0  0
   26.4624  -18.9591    0.0000 O   0  0
   24.0409  -18.9591    0.0000 C   0  0
   22.8299  -19.6582    0.0000 C   0  0
   22.8299  -21.0561    0.0000 C   0  0
   24.0409  -21.7550    0.0000 C   0  0
   28.9026  -18.9480    0.0000 C   0  0
   30.1061  -19.6429    0.0000 C   0  0
   31.3167  -18.9436    0.0000 C   0  0
   31.3167  -17.5454    0.0000 C   0  0
   30.1132  -16.8508    0.0000 C   0  0
   28.9025  -17.5498    0.0000 C   0  0
   26.4623  -23.1741    0.0000 O   0  0
   30.1129  -15.4701    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
 15 18  1  0
M  END
> <Source_Id>
C15204

> <Synonyms>
3'-Hydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-Hydroxyflavanone

> <Canonical_Smiles>
Oc1cccc(c1)C2CC(=O)c3ccccc3O2

> <MMDid>
10946

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 20 20  0  0  0  0            999 V2000
   23.4551  -18.6255    0.0000 C   0  0
   23.4551  -20.0260    0.0000 C   0  0
   24.6680  -20.7263    0.0000 C   0  0
   25.8809  -20.0260    0.0000 C   0  0
   25.8809  -18.6255    0.0000 C   0  0
   24.6680  -17.9253    0.0000 C   0  0
   27.1124  -17.9143    0.0000 C   0  0
   27.1124  -20.7373    0.0000 C   0  0
   28.3180  -18.6102    0.0000 O   0  0
   27.1121  -16.5249    0.0000 O   0  0
   28.3180  -20.0413    0.0000 O   0  0
   27.1121  -22.1266    0.0000 O   0  0
   28.3130  -22.8204    0.0000 C   0  0
   28.3130  -15.8312    0.0000 C   0  0
   29.4959  -16.5140    0.0000 C   0  0
   30.6862  -15.8265    0.0000 C   0  0
   29.4962  -17.9198    0.0000 C   0  0
   29.5007  -22.1346    0.0000 C   0  0
   30.6838  -22.8176    0.0000 C   0  0
   29.5010  -20.7203    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source_Id>
C15205

> <Synonyms>
Diisobutyl phthalate
 DIBP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisobutyl phthalate

> <Canonical_Smiles>
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C

> <MMDid>
10947

> <Molecular_Formula>
C16H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.15181

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   19.6000  -15.6100    0.0000 C   0  0
   19.6000  -17.0100    0.0000 C   0  0
   20.8124  -17.7100    0.0000 C   0  0
   22.0249  -17.0100    0.0000 C   0  0
   22.0249  -15.6100    0.0000 C   0  0
   20.8124  -14.9100    0.0000 C   0  0
   18.3876  -17.7100    0.0000 O   0  0
   23.2560  -14.8990    0.0000 C   0  0
   24.4612  -15.5947    0.0000 C   0  0
   24.4616  -17.0096    0.0000 C   0  0
   25.6742  -17.7093    0.0000 C   0  0
   26.8865  -17.0089    0.0000 C   0  0
   26.8860  -15.5939    0.0000 C   0  0
   25.6734  -14.8943    0.0000 C   0  0
   28.0947  -17.7060    0.0000 O   0  0
   22.0436  -14.1990    0.0000 C   0  0
   24.4684  -14.1990    0.0000 C   0  0
   24.4684  -12.7990    0.0000 C   0  0
   22.0436  -12.7990    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12 15  1  0
  8 16  1  0
  8 17  1  0
 17 18  1  0
 16 19  1  0
M  END
> <Source_Id>
C15206

> <Synonyms>
3,3-Bis(4-hydroxyphenyl)pentane
 4,4'-(1-Ethylpropane-1,1,-diyl)diphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,3-Bis(4-hydroxyphenyl)pentane

> <Canonical_Smiles>
CCC(CC)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
10948

> <Molecular_Formula>
C17H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.14633

$$$$

  SciTegic01210910582D

 36 40  0  0  1  0            999 V2000
   31.7903  -18.9991    0.0000 C   0  0  1  0  0  0
   30.6028  -19.6278    0.0000 C   0  0  1  0  0  0
   31.7903  -17.6020    0.0000 C   0  0  2  0  0  0
   34.1655  -18.9991    0.0000 C   0  0
   29.4152  -18.9293    0.0000 C   0  0  1  0  0  0
   30.6028  -21.0249    0.0000 C   0  0
   30.6028  -16.9035    0.0000 C   0  0
   32.9778  -16.9733    0.0000 C   0  0  2  0  0  0
   31.7903  -16.2748    0.0000 C   0  0
   34.1654  -17.6719    0.0000 C   0  0
   28.2277  -19.6278    0.0000 C   0  0
   29.4152  -17.6020    0.0000 C   0  0
   29.4152  -21.6536    0.0000 C   0  0
   32.9778  -15.5762    0.0000 O   0  0
   28.2277  -21.0249    0.0000 C   0  0
   27.0401  -18.9293    0.0000 C   0  0
   27.0401  -21.6536    0.0000 C   0  0
   25.8526  -19.6278    0.0000 C   0  0
   25.8526  -21.0249    0.0000 C   0  0
   24.6651  -21.6536    0.0000 O   0  0
   20.9628  -22.3522    0.0000 C   0  0  1  0  0  0
   22.2201  -21.6536    0.0000 O   0  0
   20.9628  -23.7493    0.0000 C   0  0  2  0  0  0
   19.9149  -21.4441    0.0000 C   0  0
   23.4077  -22.3522    0.0000 C   0  0  2  0  0  0
   22.2201  -24.4478    0.0000 C   0  0  1  0  0  0
   19.7752  -24.4478    0.0000 O   0  0
   20.1943  -20.1168    0.0000 O   0  0
   18.5877  -21.9330    0.0000 O   0  0
   23.4077  -23.7493    0.0000 C   0  0  1  0  0  0
   22.2201  -25.8449    0.0000 O   0  0
   24.6651  -24.4478    0.0000 O   0  0
   32.9778  -14.1791    0.0000 S   0  0
   32.9778  -12.7820    0.0000 O   0  0
   31.5807  -14.1791    0.0000 O   0  0
   34.3749  -14.1791    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  1
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  7 12  1  0
  8 10  1  0
 13 15  1  0
 18 19  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  1
 22 25  1  0
 23 26  1  0
 23 27  1  6
 24 28  1  0
 24 29  2  0
 25 30  1  0
 25 20  1  1
 26 31  1  1
 30 32  1  6
 26 30  1  0
 14 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <Source_Id>
C15207

> <Synonyms>
17beta-Estradiol-3-(beta-D-glucuronide) 17-sulfate
 Estradiol 3-glucuronide 17beta-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Estradiol-3-(beta-D-glucuronide) 17-sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1CC[C@@H]2OS(=O)(=O)O

> <MMDid>
10949

> <Molecular_Formula>
C24H32O11S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.166536

$$$$

  SciTegic01210910582D

 25 26  0  0  0  0            999 V2000
   22.8069  -19.2968    0.0000 C   0  0
   22.8069  -20.6951    0.0000 C   0  0
   24.0178  -21.3943    0.0000 C   0  0
   25.2289  -20.6951    0.0000 C   0  0
   25.2289  -19.2968    0.0000 C   0  0
   24.0178  -18.5977    0.0000 C   0  0
   26.4585  -18.5867    0.0000 C   0  0
   27.6622  -19.2815    0.0000 C   0  0
   27.6626  -20.6947    0.0000 C   0  0
   28.8738  -21.3936    0.0000 C   0  0
   30.0846  -20.6940    0.0000 C   0  0
   30.0841  -19.2807    0.0000 C   0  0
   28.8730  -18.5820    0.0000 C   0  0
   31.3201  -21.4065    0.0000 O   0  0
   21.5938  -21.3955    0.0000 O   0  0
   25.2460  -17.8867    0.0000 C   0  0
   27.6709  -17.8867    0.0000 C   0  0
   20.3673  -20.6869    0.0000 C   0  0
   32.5037  -20.7222    0.0000 C   0  0
   19.1424  -21.3931    0.0000 C   0  0
   33.6977  -21.4108    0.0000 C   0  0
   17.9184  -20.6851    0.0000 C   0  0
   34.8850  -20.7245    0.0000 C   0  0
   19.1421  -22.8196    0.0000 O   0  0
   33.6986  -22.8197    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 11 14  1  0
  2 15  1  0
  7 16  1  0
  7 17  1  0
 15 18  1  0
 14 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 20 24  1  0
 21 25  1  0
M  END
> <Source_Id>
C15208

> <Synonyms>
Bisphenol A bis(2-hydroxypropyl) ether
 Bisphenol A propoxylate
 2,2-Bis[4-(2-hydroxy-2-methylethoxy)phenyl]propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A bis(2-hydroxypropyl) ether

> <Canonical_Smiles>
CC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(C)O)cc2

> <MMDid>
10950

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
   25.1225  -19.8600    0.0000 C   0  0
   25.1225  -21.2587    0.0000 C   0  0
   26.3336  -21.9581    0.0000 C   0  0
   27.5450  -21.2587    0.0000 C   0  0
   27.5450  -19.8600    0.0000 C   0  0
   26.3336  -19.1608    0.0000 C   0  0
   28.7750  -19.1498    0.0000 C   0  0
   29.9789  -19.8448    0.0000 C   0  0
   29.9793  -21.2583    0.0000 C   0  0
   31.1908  -21.9574    0.0000 C   0  0
   32.4019  -21.2576    0.0000 C   0  0
   32.4014  -19.8440    0.0000 C   0  0
   31.1900  -19.1451    0.0000 C   0  0
   33.6377  -21.9702    0.0000 O   0  0
   23.9090  -21.9593    0.0000 O   0  0
   27.5622  -18.4496    0.0000 C   0  0
   29.9876  -18.4496    0.0000 C   0  0
   22.6823  -21.2505    0.0000 C   0  0
   34.8216  -21.2857    0.0000 C   0  0
   21.4571  -21.9569    0.0000 C   0  0
   36.0159  -21.9745    0.0000 C   0  0
   20.2283  -21.2466    0.0000 O   0  0
   37.2236  -21.2767    0.0000 O   0  0
   19.0380  -21.9330    0.0000 C   0  0
   38.4486  -21.9831    0.0000 C   0  0
   17.8463  -21.2442    0.0000 C   0  0
   39.6752  -21.2737    0.0000 C   0  0
   40.9032  -21.9811    0.0000 C   0  0
   16.6540  -21.9318    0.0000 C   0  0
   19.0373  -23.3100    0.0000 O   0  0
   38.4494  -23.3799    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 11 14  1  0
  2 15  1  0
  7 16  1  0
  7 17  1  0
 15 18  1  0
 14 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  2  0
 26 29  2  0
 24 30  2  0
 25 31  2  0
M  END
> <Source_Id>
C15209

> <Synonyms>
Bisphenol A ethoxylate diacrylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bisphenol A ethoxylate diacrylate

> <Canonical_Smiles>
CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c2ccc(OCCOC(=O)C=C)cc2

> <MMDid>
10951

> <Molecular_Formula>
C25H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.18859

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   22.8229  -19.6587    0.0000 C   0  0
   22.8229  -21.0580    0.0000 C   0  0
   24.0346  -21.7577    0.0000 C   0  0
   25.2465  -21.0580    0.0000 C   0  0
   25.2465  -19.6587    0.0000 C   0  0
   24.0346  -18.9591    0.0000 C   0  0
   26.4771  -18.9481    0.0000 C   0  0
   27.6816  -19.6435    0.0000 C   0  0
   27.6820  -21.0576    0.0000 C   0  0
   28.8940  -21.7570    0.0000 C   0  0
   30.1057  -21.0569    0.0000 C   0  0
   30.1052  -19.6427    0.0000 C   0  0
   28.8932  -18.9434    0.0000 C   0  0
   26.4769  -17.5777    0.0000 C   0  0
   27.6862  -16.8793    0.0000 C   0  0
   21.6031  -21.7622    0.0000 O   0  0
   31.3197  -21.7572    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  7 14  1  0
 14 15  1  0
  2 16  1  0
 11 17  1  0
M  END
> <Source_Id>
C15210

> <Synonyms>
1,1-Bis(4-hydroxyphenyl)propane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-Bis(4-hydroxyphenyl)propane

> <Canonical_Smiles>
CCC(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
10952

> <Molecular_Formula>
C15H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.11503

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   22.8125  -18.9500    0.0000 C   0  0
   22.8125  -20.3487    0.0000 C   0  0
   24.0236  -21.0481    0.0000 C   0  0
   25.2350  -20.3487    0.0000 C   0  0
   25.2350  -18.9500    0.0000 C   0  0
   24.0236  -18.2508    0.0000 C   0  0
   26.4650  -18.2398    0.0000 C   0  0
   27.6689  -18.9348    0.0000 C   0  0
   27.6693  -20.3483    0.0000 C   0  0
   28.8808  -21.0474    0.0000 C   0  0
   30.0919  -20.3476    0.0000 C   0  0
   30.0914  -18.9340    0.0000 C   0  0
   28.8800  -18.2351    0.0000 C   0  0
   31.3277  -21.0602    0.0000 O   0  0
   21.5990  -21.0493    0.0000 O   0  0
   25.2522  -17.5396    0.0000 C   0  0
   27.6776  -17.5396    0.0000 C   0  0
   25.2522  -16.1396    0.0000 C   0  0
   27.6776  -16.1396    0.0000 C   0  0
   24.0662  -15.4553    0.0000 C   0  0
   28.8563  -15.4595    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 11 14  1  0
  2 15  1  0
  7 16  1  0
  7 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C15211

> <Synonyms>
4,4-Bis(4-hydroxyphenyl)heptane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-Bis(4-hydroxyphenyl)heptane

> <Canonical_Smiles>
CCCC(CCC)(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
10953

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   22.8075  -20.3649    0.0000 C   0  0
   22.8075  -21.7637    0.0000 C   0  0
   24.0188  -22.4629    0.0000 C   0  0
   25.2302  -21.7637    0.0000 C   0  0
   25.2302  -20.3649    0.0000 C   0  0
   24.0188  -19.6656    0.0000 C   0  0
   26.4601  -19.6546    0.0000 C   0  0
   27.6642  -20.3496    0.0000 C   0  0
   28.8754  -19.6502    0.0000 C   0  0
   28.8754  -18.2515    0.0000 C   0  0
   27.6713  -17.5564    0.0000 C   0  0
   26.4600  -18.2559    0.0000 C   0  0
   30.1058  -20.3603    0.0000 Cl  0  0
   30.1008  -17.5436    0.0000 O   0  0
   25.2536  -17.5596    0.0000 Cl  0  0
   26.4224  -22.4525    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
  4 16  1  0
M  END
> <Source_Id>
C15212

> <Synonyms>
2,2',5-Trichloro-4-hydroxybiphenyl

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',5-Trichloro-4-hydroxybiphenyl

> <Canonical_Smiles>
Oc1cc(Cl)c(cc1Cl)c2ccccc2Cl

> <MMDid>
10954

> <Molecular_Formula>
C12H7Cl3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.95624813

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   23.4526  -20.3663    0.0000 C   0  0
   23.4526  -21.7659    0.0000 C   0  0
   24.6646  -22.4656    0.0000 C   0  0
   25.8769  -21.7659    0.0000 C   0  0
   25.8769  -20.3663    0.0000 C   0  0
   24.6646  -19.6664    0.0000 C   0  0
   27.1076  -19.6554    0.0000 C   0  0
   28.3125  -20.3509    0.0000 C   0  0
   29.5245  -19.6510    0.0000 C   0  0
   29.5245  -18.2514    0.0000 C   0  0
   28.3196  -17.5558    0.0000 C   0  0
   27.1075  -18.2557    0.0000 C   0  0
   30.7559  -20.3616    0.0000 Cl  0  0
   27.1076  -22.4767    0.0000 Cl  0  0
   22.2405  -22.4656    0.0000 Cl  0  0
   25.8940  -17.5551    0.0000 Cl  0  0
   22.2730  -19.6857    0.0000 Cl  0  0
   28.3199  -16.1703    0.0000 O   0  0
   30.7403  -17.5493    0.0000 Cl  0  0
   24.6646  -23.8698    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  9 13  1  0
  4 14  1  0
  2 15  1  0
 12 16  1  0
  1 17  1  0
 11 18  1  0
 10 19  1  0
  3 20  1  0
M  END
> <Source_Id>
C15213

> <Synonyms>
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol

> <Canonical_Smiles>
Oc1c(Cl)c(Cl)cc(c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl

> <MMDid>
10955

> <Molecular_Formula>
C12H3Cl7O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
7

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.80035897

$$$$

  SciTegic01210910582D

 12 12  0  0  1  0            999 V2000
   25.2515  -18.6260    0.0000 C   0  0  2  0  0  0
   25.2515  -20.0255    0.0000 C   0  0  1  0  0  0
   26.4673  -20.7289    0.0000 C   0  0  2  0  0  0
   27.6763  -20.0255    0.0000 C   0  0  1  0  0  0
   27.6763  -18.6260    0.0000 C   0  0  2  0  0  0
   26.4673  -17.9297    0.0000 C   0  0  1  0  0  0
   24.0386  -17.9290    0.0000 Cl  0  0
   26.4692  -22.1286    0.0000 Cl  0  0
   28.8897  -17.9306    0.0000 Cl  0  0
   26.4692  -16.5300    0.0000 Cl  0  0
   24.0386  -20.7296    0.0000 Cl  0  0
   28.8897  -20.7281    0.0000 Cl  0  0
  6  1  1  0
  1  7  1  1
  1  2  1  0
  3  8  1  6
  2  3  1  0
  5  9  1  6
  3  4  1  0
  6 10  1  6
  4  5  1  0
  2 11  1  1
  5  6  1  0
  4 12  1  1
M  END
> <Source_Id>
C15214

> <Synonyms>
alpha-Hexachlorocyclohexane
 alpha-HCH
 1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane
 alpha-Lindane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Hexachlorocyclohexane

> <Canonical_Smiles>
Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl

> <MMDid>
10956

> <Molecular_Formula>
C6H6Cl6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.86006626

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   31.8112  -17.3755    0.0000 O   0  0
   21.1084  -22.1039    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 10 19  2  0
 18 20  1  0
M  END
> <Source_Id>
C15215

> <Synonyms>
3-Hydroxyestra-1,3,5(10)-trien-16-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyestra-1,3,5(10)-trien-16-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)C2

> <MMDid>
10957

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0  2  0  0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   31.8113  -17.3756    0.0000 O   0  0
   21.1084  -22.1040    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  1  1
 10 20  1  6
 18 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15216

> <Synonyms>
3-Methoxyestriol
 Estriol 3-methyl ether
 3-Methoxyestra-1,3,5(10)-triene-16alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyestriol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1

> <MMDid>
10958

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   28.9335  -22.8305    0.0000 C   0  0
   30.1360  -22.1078    0.0000 C   0  0
   30.1797  -20.7027    0.0000 C   0  0
   28.8847  -20.0262    0.0000 C   0  0
   27.6823  -20.7489    0.0000 C   0  0
   27.6349  -22.1481    0.0000 C   0  0
   26.4659  -20.0730    0.0000 C   0  0
   26.4896  -18.6731    0.0000 C   0  0
   25.2702  -17.9924    0.0000 C   0  0
   25.2501  -16.5960    0.0000 C   0  0
   24.0308  -15.9153    0.0000 C   0  0
   22.8316  -16.6308    0.0000 C   0  0
   22.8517  -18.0271    0.0000 C   0  0
   24.0710  -18.7080    0.0000 C   0  0
   27.6936  -17.9530    0.0000 C   0  0
   25.2624  -20.7942    0.0000 C   0  0
   21.6066  -15.9469    0.0000 C   0  0
   31.3635  -22.7872    0.0000 O   0  0
   28.9191  -18.6357    0.0000 C   0  0
   24.0362  -20.1128    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  1  0
  1  2  2  0
  7 16  1  0
  7  8  1  0
 12 17  1  0
  2  3  1  0
  2 18  1  0
  8  9  1  0
 15 19  1  0
  3  4  2  0
 16 20  1  0
M  END
> <Source_Id>
C15217

> <Synonyms>
4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol
 3-(p-Phenyl)-4-(p-tolyl)hexane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol

> <Canonical_Smiles>
CCC(C(CC)c1ccc(O)cc1)c2ccc(C)cc2

> <MMDid>
10959

> <Molecular_Formula>
C19H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.182715

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   18.2000  -15.0500    0.0000 C   0  0
   18.2000  -16.4500    0.0000 C   0  0
   19.4124  -17.1500    0.0000 C   0  0
   20.6249  -16.4500    0.0000 C   0  0
   20.6249  -15.0500    0.0000 C   0  0
   19.4124  -14.3500    0.0000 C   0  0
   21.8560  -14.3390    0.0000 C   0  0
   23.0612  -15.0347    0.0000 C   0  0
   24.2435  -14.3519    0.0000 C   0  0
   25.4375  -15.0412    0.0000 C   0  0
   26.6499  -14.3412    0.0000 C   0  0
   26.6499  -12.9412    0.0000 C   0  0
   25.4560  -12.2519    0.0000 C   0  0
   24.2435  -12.9519    0.0000 C   0  0
   21.8557  -12.9501    0.0000 O   0  0
   23.0616  -16.4496    0.0000 O   0  0
   25.4377  -16.4497    0.0000 O   0  0
   27.8734  -12.2346    0.0000 O   0  0
   19.4124  -12.9502    0.0000 O   0  0
   16.9876  -17.1500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  7 15  2  0
  8 16  2  0
 10 17  1  0
 12 18  1  0
  6 19  1  0
  2 20  1  0
M  END
> <Source_Id>
C15218

> <Synonyms>
2,2',4,4'-Tetrahydroxybenzil
 Bis(2,4-dihydroxyphenyl)ethanedione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',4,4'-Tetrahydroxybenzil

> <Canonical_Smiles>
Oc1ccc(C(=O)C(=O)c2ccc(O)cc2O)c(O)c1

> <MMDid>
10960

> <Molecular_Formula>
C14H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.04774

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   28.9335  -22.8305    0.0000 C   0  0
   30.1360  -22.1078    0.0000 C   0  0
   30.1797  -20.7027    0.0000 C   0  0
   28.8847  -20.0262    0.0000 C   0  0
   27.6823  -20.7489    0.0000 C   0  0
   27.6349  -22.2181    0.0000 C   0  0
   26.4659  -20.0730    0.0000 C   0  0
   26.4896  -18.6731    0.0000 C   0  0
   25.2702  -17.9924    0.0000 C   0  0
   25.2501  -16.5960    0.0000 C   0  0
   24.0308  -15.9153    0.0000 C   0  0
   22.8316  -16.6308    0.0000 C   0  0
   22.8517  -18.0271    0.0000 C   0  0
   24.0710  -18.7780    0.0000 C   0  0
   27.6936  -17.9530    0.0000 C   0  0
   25.2624  -20.7942    0.0000 C   0  0
   21.6066  -15.9469    0.0000 O   0  0
   31.3635  -22.7872    0.0000 O   0  0
   28.9191  -18.6357    0.0000 C   0  0
   26.4696  -15.8682    0.0000 C   0  0
   25.2852  -22.1899    0.0000 C   0  0
   24.0910  -20.0900    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  1  0
  1  2  2  0
  7 16  1  0
  7  8  1  0
 12 17  1  0
  2  3  1  0
  2 18  1  0
  8  9  1  0
 15 19  1  0
  3  4  2  0
 10 20  1  0
 16 21  1  0
 14 22  1  0
M  END
> <Source_Id>
C15219

> <Synonyms>
2,6-Dimethylhexestrol
 4-[1-Ethyl-2-(4-hydroxyphenyl)butyl]-3,5-dimethylphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dimethylhexestrol

> <Canonical_Smiles>
CCC(C(CC)c1c(C)cc(O)cc1C)c2ccc(O)cc2

> <MMDid>
10961

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   19.3900  -17.3600    0.0000 C   0  0
   19.3900  -18.7600    0.0000 C   0  0
   20.6024  -19.4600    0.0000 C   0  0
   21.8149  -18.7600    0.0000 C   0  0
   21.8149  -17.3600    0.0000 C   0  0
   20.6024  -16.6600    0.0000 C   0  0
   18.1776  -19.4600    0.0000 C   0  0
   23.0460  -16.6490    0.0000 O   0  0
   23.0460  -19.4710    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C15220

> <Synonyms>
2-Chloro-4-methylphenol
 2-Chloro-p-cresol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chloro-4-methylphenol

> <Canonical_Smiles>
Cc1ccc(O)c(Cl)c1

> <MMDid>
10962

> <Molecular_Formula>
C7H7ClO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.01854271

$$$$

  SciTegic01210910582D

 30 30  0  0  0  0            999 V2000
   12.6700  -18.3400    0.0000 C   0  0
   12.6700  -19.7400    0.0000 C   0  0
   13.8824  -20.4400    0.0000 C   0  0
   15.0949  -19.7400    0.0000 C   0  0
   15.0949  -18.3400    0.0000 C   0  0
   13.8824  -17.6400    0.0000 C   0  0
   16.3260  -17.6290    0.0000 C   0  0
   16.3260  -20.4510    0.0000 C   0  0
   17.5312  -18.3247    0.0000 O   0  0
   16.3257  -16.2401    0.0000 O   0  0
   17.5312  -19.7553    0.0000 O   0  0
   16.3257  -21.8399    0.0000 O   0  0
   18.7124  -17.6400    0.0000 C   0  0
   19.9249  -18.3400    0.0000 C   0  0
   21.1373  -17.6400    0.0000 C   0  0
   22.3497  -18.3400    0.0000 C   0  0
   23.5622  -17.6400    0.0000 C   0  0
   24.7746  -18.3400    0.0000 C   0  0
   25.9870  -17.6400    0.0000 C   0  0
   27.1995  -18.3400    0.0000 C   0  0
   18.7124  -20.4400    0.0000 C   0  0
   19.9249  -19.7400    0.0000 C   0  0
   21.1373  -20.4400    0.0000 C   0  0
   22.3497  -19.7400    0.0000 C   0  0
   23.5622  -20.4400    0.0000 C   0  0
   24.7746  -19.7400    0.0000 C   0  0
   25.9870  -20.4400    0.0000 C   0  0
   27.1995  -19.7400    0.0000 C   0  0
   25.9870  -21.8399    0.0000 C   0  0
   25.9870  -16.2401    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 19 30  1  0
M  END
> <Source_Id>
C15221

> <Synonyms>
Diisononyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Diisononyl phthalate

> <Canonical_Smiles>
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C

> <MMDid>
10963

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910582D

 20 22  0  0  0  0            999 V2000
   24.6488  -19.6793    0.0000 C   0  0
   24.6488  -21.0787    0.0000 C   0  0
   25.8608  -21.7784    0.0000 C   0  0
   27.0730  -21.0787    0.0000 C   0  0
   27.0730  -19.6793    0.0000 C   0  0
   25.8608  -18.9795    0.0000 O   0  0
   23.4367  -18.9795    0.0000 C   0  0
   22.2244  -19.6793    0.0000 C   0  0
   22.2244  -21.0787    0.0000 C   0  0
   23.4367  -21.7784    0.0000 C   0  0
   28.3037  -18.9684    0.0000 C   0  0
   29.5084  -19.6640    0.0000 C   0  0
   30.7203  -18.9640    0.0000 C   0  0
   30.7203  -17.5642    0.0000 C   0  0
   29.5156  -16.8689    0.0000 C   0  0
   28.3036  -17.5687    0.0000 C   0  0
   25.8607  -23.1990    0.0000 O   0  0
   31.9374  -16.8614    0.0000 O   0  0
   28.2942  -21.7840    0.0000 O   0  0
   20.9904  -21.7918    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
 14 18  1  0
  4 19  1  0
  9 20  1  0
M  END
> <Source_Id>
C15222

> <Synonyms>
3,6,4'-Trihydroxyflavone
 3,6-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6,4'-Trihydroxyflavone

> <Canonical_Smiles>
OC1=C(Oc2ccc(O)cc2C1=O)c3ccc(O)cc3

> <MMDid>
10964

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   16.0300  -17.8500    0.0000 Sn  0  0
   17.2424  -17.1500    0.0000 C   0  0
   18.4549  -17.8500    0.0000 C   0  0
   19.6673  -17.1500    0.0000 C   0  0
   20.8797  -17.8500    0.0000 C   0  0
   16.7300  -19.0624    0.0000 C   0  0
   16.0300  -20.2749    0.0000 C   0  0
   16.7300  -21.4873    0.0000 C   0  0
   16.0300  -22.6997    0.0000 C   0  0
   14.8176  -17.1500    0.0000 C   0  0
   13.6051  -17.8500    0.0000 C   0  0
   12.3927  -17.1500    0.0000 C   0  0
   11.1803  -17.8500    0.0000 C   0  0
   16.0300  -16.4500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
M  END
> <Source_Id>
C15224

> <Synonyms>
Tributyltin chloride
 Tri-n-butylchlorotin
 Tributylchlorostannane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tributyltin chloride

> <Canonical_Smiles>
CCCC[Sn](Cl)(CCCC)CCCC

> <MMDid>
10965

> <Molecular_Formula>
C12H27ClSn

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.08232431

$$$$

  SciTegic01210910582D

  2  1  0  0  0  0            999 V2000
   25.7600  -19.3200    0.0000 Cl  0  0
   27.1600  -19.3200    0.0000 Tl  0  0
  1  2  1  0
M  END
> <Source_Id>
C15226

> <Synonyms>
Thallium chloride
 Thallous chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thallium chloride

> <Canonical_Smiles>
Cl[Tl]

> <MMDid>
10966

> <Molecular_Formula>
ClTl

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
1

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.94326471

$$$$

  SciTegic01210910582D

 11  8  0  0  0  0            999 V2000
   17.6400  -16.7300    0.0000 Cr  0  0
   17.6400  -15.3300    0.0000 O   0  0
   17.6400  -18.1300    0.0000 O   0  0
   19.1800  -16.7300    0.0000 O   0  0
   16.2400  -16.7300    0.0000 O   0  5
   20.4400  -16.7300    0.0000 Cr  0  0
   21.8400  -16.7300    0.0000 O   0  5
   20.4400  -18.1300    0.0000 O   0  0
   20.4400  -15.3300    0.0000 O   0  0
   24.6400  -16.7300    0.0000 K   0  3
   13.5800  -16.8000    0.0000 K   0  3
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
M  CHG  4   5  -1   7  -1  10   1  11   1
M  END
> <Source_Id>
C15227

> <Synonyms>
Potassium dichromate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Potassium dichromate

> <Canonical_Smiles>
[K+].[K+].[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]

> <MMDid>
10967

> <Molecular_Formula>
Cr2K2O7

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
2

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.7728426

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.8632  -20.8533    0.0000 C   0  0  1  0  0  0
   20.6905  -21.5268    0.0000 C   0  0  1  0  0  0
   21.8691  -19.5065    0.0000 C   0  0  2  0  0  0
   24.1909  -20.8826    0.0000 C   0  0
   19.5236  -20.8360    0.0000 C   0  0  1  0  0  0
   20.6905  -22.8796    0.0000 C   0  0
   20.7137  -18.8212    0.0000 C   0  0
   23.0478  -18.8445    0.0000 C   0  0  2  0  0  0
   21.8632  -18.1536    0.0000 C   0  0
   24.2090  -19.5353    0.0000 C   0  0
   18.3450  -21.5153    0.0000 C   0  0
   19.5354  -19.4888    0.0000 C   0  0
   19.5118  -23.5474    0.0000 C   0  0
   18.3392  -22.8680    0.0000 C   0  0
   17.1721  -20.8360    0.0000 C   0  0
   17.1721  -23.5415    0.0000 C   0  0
   15.9357  -21.5153    0.0000 C   0  0
   15.9295  -22.8680    0.0000 C   0  0
   14.7384  -23.5740    0.0000 O   0  0
   22.9956  -17.4305    0.0000 O   0  0
   24.2060  -16.6705    0.0000 C   0  0
   25.4500  -17.3286    0.0000 C   0  0
   24.2238  -15.2616    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C15228

> <Synonyms>
beta-Estradiol 17-acetate
 Estra-1,3,5(10)-triene-3,17beta-diol 17-acetate
 17beta-Acetylestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Estradiol 17-acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <MMDid>
10968

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910582D

 13 10  0  0  0  0            999 V2000
   14.3500  -15.1200    0.0000 C   0  0
   15.5624  -15.8200    0.0000 S   0  5
   13.1376  -15.8200    0.0000 N   0  0
   14.3500  -13.7200    0.0000 S   0  0
   11.9421  -15.1296    0.0000 C   0  0
   13.1375  -17.2198    0.0000 C   0  0
   22.6100  -15.2600    0.0000 C   0  0
   23.8224  -15.9600    0.0000 N   0  0
   21.3976  -15.9600    0.0000 S   0  5
   22.6100  -13.8600    0.0000 S   0  0
   25.0179  -15.2696    0.0000 C   0  0
   23.8225  -17.3598    0.0000 C   0  0
   18.0193  -14.7024    0.0000 Zn  0  2
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  1  0
  3  6  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  1  0
M  CHG  3   2  -1   9  -1  13   2
M  END
> <Source_Id>
C15229

> <Synonyms>
Ziram

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ziram

> <Canonical_Smiles>
[Zn+2].CN(C)C(=S)[S-].CN(C)C(=S)[S-]

> <MMDid>
10969

> <Molecular_Formula>
C6H12N2S4Zn

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.9174786

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   22.5400  -12.8800    0.0000 P   0  0
   22.5400  -11.4800    0.0000 O   0  0
   21.1400  -12.8800    0.0000 O   0  0
   22.5400  -14.2800    0.0000 O   0  0
   23.9400  -12.8800    0.0000 S   0  0
   23.7524  -10.7800    0.0000 C   0  0
   24.9479  -11.4704    0.0000 C   0  0
   23.7525   -9.3802    0.0000 C   0  0
   21.3276  -14.9800    0.0000 C   0  0
   20.1321  -14.2896    0.0000 C   0  0
   21.3275  -16.3798    0.0000 C   0  0
   24.6400  -14.0924    0.0000 C   0  0
   26.0398  -14.0924    0.0000 C   0  0
   26.7303  -15.2880    0.0000 C   0  0
   28.1303  -15.2878    0.0000 C   0  0
   28.8301  -14.0753    0.0000 C   0  0
   28.1397  -12.8798    0.0000 C   0  0
   26.7397  -12.8799    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
M  END
> <Source_Id>
C15230

> <Synonyms>
Iprobenfos
 IBP
 Kitazin P
 S-Benzyl O,O-diisopropyl phosphorothioate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iprobenfos

> <Canonical_Smiles>
CC(C)OP(=O)(OC(C)C)SCc1ccccc1

> <MMDid>
10970

> <Molecular_Formula>
C13H21O3PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.094903

$$$$

  SciTegic01210910582D

  3  2  0  0  0  0            999 V2000
   16.6600  -15.7500    0.0000 Cd  0  0
   18.5500  -15.7500    0.0000 Cl  0  0
   15.1200  -15.7500    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source_Id>
C15233

> <Synonyms>
Cadmium chloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cadmium chloride

> <Canonical_Smiles>
Cl[Cd]Cl

> <MMDid>
10971

> <Molecular_Formula>
CdCl2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
1

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.84106352

$$$$

  SciTegic01210910582D

  9  6  0  0  0  0            999 V2000
   23.1239  -22.0632    0.0000 N   0  3
   24.3195  -22.7665    0.0000 O   0  5
   21.6484  -22.7665    0.0000 O   0  5
   23.1239  -20.6567    0.0000 O   0  0
   18.1770  -21.5163    0.0000 Pb  0  2
   23.1239  -22.0632    0.0000 N   0  3
   24.3195  -22.7665    0.0000 O   0  5
   21.6484  -22.7665    0.0000 O   0  5
   23.1239  -20.6567    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  CHG  7   1   1   2  -1   3  -1   5   2   6   1   7  -1   8  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  8   1   2   3   4   6   7   8   9
M  SPA   1  4   1   2   3   4
M  SMT   1 2
M  SDI   1  4   20.7900  -23.4500   20.7900  -19.8800
M  SDI   1  4   25.2700  -19.8800   25.2700  -23.4500
M  END
> <Source_Id>
C15234

> <Synonyms>
Lead nitrate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lead nitrate

> <Canonical_Smiles>
[Pb+2].[O-][N+](=O)[O-].[O-][N+](=O)[O-]

> <MMDid>
10972

> <Molecular_Formula>
N2O6Pb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
1

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.952274

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   24.1500  -19.2500    0.0000 Sb  0  0
   25.9224  -20.0900    0.0000 Cl  0  0
   22.5876  -20.0200    0.0000 Cl  0  0
   24.1500  -17.8500    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C15235

> <Synonyms>
Antimony trichloride
 Antimony(III) chloride
 Trichlorostibine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antimony trichloride

> <Canonical_Smiles>
Cl[Sb](Cl)Cl

> <MMDid>
10973

> <Molecular_Formula>
Cl3Sb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
1

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.81037613

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   27.5992  -18.6597    0.0000 C   0  0
   25.2915  -18.7239    0.0000 C   0  0
   27.5585  -20.0033    0.0000 C   0  0
   28.7326  -17.9703    0.0000 C   0  0
   25.2391  -20.0501    0.0000 C   0  0
   24.1232  -18.0755    0.0000 C   0  0
   26.4891  -20.6927    0.0000 O   0  0
   28.7968  -20.6402    0.0000 C   0  0
   29.9126  -18.6129    0.0000 C   0  0
   24.1699  -20.7395    0.0000 C   0  0
   22.9781  -18.7649    0.0000 C   0  0
   29.8719  -19.9508    0.0000 C   0  0
   22.9314  -20.0969    0.0000 C   0  0
   31.1068  -17.9277    0.0000 Cl  0  0
   31.1032  -20.6486    0.0000 Cl  0  0
   28.7940  -22.0468    0.0000 Cl  0  0
   21.7560  -18.0456    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
  5  7  1  0
  9 12  2  0
 11 13  1  0
  9 14  1  0
 12 15  1  0
  8 16  1  0
 11 17  1  0
M  END
> <Source_Id>
C15236

> <Synonyms>
8-Hydroxy-2,3,4-trichlorodibenzofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxy-2,3,4-trichlorodibenzofuran

> <Canonical_Smiles>
Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1

> <MMDid>
10974

> <Molecular_Formula>
C12H5Cl3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.93551313

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   22.7500  -18.2000    0.0000 C   0  0
   22.7500  -19.6000    0.0000 C   0  0
   23.9624  -20.3000    0.0000 O   0  0
   25.1749  -19.6000    0.0000 C   0  0
   25.1749  -18.2000    0.0000 C   0  0
   26.3873  -20.3000    0.0000 C   0  0
   27.5997  -19.6000    0.0000 C   0  0
   27.5997  -18.2000    0.0000 C   0  0
   26.3873  -17.5000    0.0000 C   0  0
   21.5376  -17.5000    0.0000 C   0  0
   20.3251  -18.2000    0.0000 C   0  0
   20.3251  -19.6000    0.0000 C   0  0
   21.5376  -20.3000    0.0000 C   0  0
   19.0940  -17.4890    0.0000 O   0  0
   28.7973  -17.5085    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  8 15  1  0
M  END
> <Source_Id>
C15237

> <Synonyms>
8-Hydroxy-2-chlorodibenzofuran
 8-Chloro-2-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxy-2-chlorodibenzofuran

> <Canonical_Smiles>
Oc1ccc2oc3ccc(Cl)cc3c2c1

> <MMDid>
10975

> <Molecular_Formula>
C12H7ClO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.01345771

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   25.3768  -18.7054    0.0000 C   0  0
   25.3768  -20.0474    0.0000 C   0  0
   26.5389  -20.7184    0.0000 O   0  0
   27.7012  -20.0474    0.0000 C   0  0
   27.7012  -18.7054    0.0000 C   0  0
   28.8633  -20.7184    0.0000 C   0  0
   30.0254  -20.0474    0.0000 C   0  0
   30.0254  -18.7054    0.0000 C   0  0
   28.8633  -18.0345    0.0000 C   0  0
   24.2147  -18.0345    0.0000 C   0  0
   23.0524  -18.7054    0.0000 C   0  0
   23.0524  -20.0474    0.0000 C   0  0
   24.2147  -20.7184    0.0000 C   0  0
   21.8724  -18.0239    0.0000 O   0  0
   31.2293  -20.7422    0.0000 Cl  0  0
   28.8633  -22.1198    0.0000 Cl  0  0
   24.2147  -22.1200    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  7 15  1  0
  6 16  1  0
 13 17  1  0
M  END
> <Source_Id>
C15238

> <Synonyms>
8-Hydroxy-3,4,6-trichlorodibenzofuran
 4,6,7-Trichloro-2-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxy-3,4,6-trichlorodibenzofuran

> <Canonical_Smiles>
Oc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1

> <MMDid>
10976

> <Molecular_Formula>
C12H5Cl3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.93551313

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3126  -17.9581    0.0000 C   0  0
   25.3126  -19.2967    0.0000 C   0  0
   26.4718  -19.9660    0.0000 O   0  0
   27.6311  -19.2967    0.0000 C   0  0
   27.6311  -17.9581    0.0000 C   0  0
   28.7903  -19.9660    0.0000 C   0  0
   29.9494  -19.2967    0.0000 C   0  0
   29.9494  -17.9581    0.0000 C   0  0
   28.7903  -17.2889    0.0000 C   0  0
   24.1534  -17.2889    0.0000 C   0  0
   22.9941  -17.9581    0.0000 C   0  0
   22.9941  -19.2967    0.0000 C   0  0
   24.1534  -19.9660    0.0000 C   0  0
   21.8171  -17.2783    0.0000 O   0  0
   31.1503  -19.9897    0.0000 Cl  0  0
   28.7903  -21.3638    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  7 15  1  0
  6 16  1  0
M  END
> <Source_Id>
C15239

> <Synonyms>
8-Hydroxy-3,4-dichlorodibenzofuran
 6,7-Dichloro-2-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxy-3,4-dichlorodibenzofuran

> <Canonical_Smiles>
Oc1ccc2oc3c(Cl)c(Cl)ccc3c2c1

> <MMDid>
10977

> <Molecular_Formula>
C12H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.97448542

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3108  -17.9568    0.0000 C   0  0
   25.3108  -19.2953    0.0000 C   0  0
   26.4699  -19.9646    0.0000 O   0  0
   27.6292  -19.2953    0.0000 C   0  0
   27.6292  -17.9568    0.0000 C   0  0
   28.7883  -19.9646    0.0000 C   0  0
   29.9473  -19.2953    0.0000 C   0  0
   29.9473  -17.9568    0.0000 C   0  0
   28.7883  -17.2877    0.0000 C   0  0
   24.1517  -17.2877    0.0000 C   0  0
   22.9925  -17.9568    0.0000 C   0  0
   22.9925  -19.2953    0.0000 C   0  0
   24.1517  -19.9646    0.0000 C   0  0
   31.1481  -19.9883    0.0000 Cl  0  0
   28.7883  -21.3623    0.0000 Cl  0  0
   24.1517  -21.3500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
  7 14  1  0
  6 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C15240

> <Synonyms>
6-Hydroxy-3,4-dichlorodibenzofuran
 6,7-Dichloro-4-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Hydroxy-3,4-dichlorodibenzofuran

> <Canonical_Smiles>
Oc1cccc2c1oc3c(Cl)c(Cl)ccc23

> <MMDid>
10978

> <Molecular_Formula>
C12H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.97448542

$$$$

  SciTegic01210910582D

 15 17  0  0  0  0            999 V2000
   25.3108  -17.9568    0.0000 C   0  0
   25.3108  -19.2953    0.0000 C   0  0
   26.4699  -19.9646    0.0000 O   0  0
   27.6292  -19.2953    0.0000 C   0  0
   27.6292  -17.9568    0.0000 C   0  0
   28.7883  -19.9646    0.0000 C   0  0
   29.9473  -19.2953    0.0000 C   0  0
   29.9473  -17.9568    0.0000 C   0  0
   28.7883  -17.2877    0.0000 C   0  0
   24.1517  -17.2877    0.0000 C   0  0
   22.9925  -17.9568    0.0000 C   0  0
   22.9925  -19.2953    0.0000 C   0  0
   24.1517  -19.9646    0.0000 C   0  0
   21.8156  -17.2771    0.0000 O   0  0
   31.1481  -19.9883    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  7 15  1  0
M  END
> <Source_Id>
C15241

> <Synonyms>
8-Hydroxy-3-chlorodibenzofuran
 7-Chloro-2-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Hydroxy-3-chlorodibenzofuran

> <Canonical_Smiles>
Oc1ccc2oc3cc(Cl)ccc3c2c1

> <MMDid>
10979

> <Molecular_Formula>
C12H7ClO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.01345771

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3084  -18.6551    0.0000 C   0  0
   25.3084  -19.9935    0.0000 C   0  0
   26.4674  -20.6627    0.0000 O   0  0
   27.6266  -19.9935    0.0000 C   0  0
   27.6266  -18.6551    0.0000 C   0  0
   28.7856  -20.6627    0.0000 C   0  0
   29.9444  -19.9935    0.0000 C   0  0
   29.9444  -18.6551    0.0000 C   0  0
   28.7856  -17.9860    0.0000 C   0  0
   24.1494  -17.9860    0.0000 C   0  0
   22.9903  -18.6551    0.0000 C   0  0
   22.9903  -19.9935    0.0000 C   0  0
   24.1494  -20.6627    0.0000 C   0  0
   21.8135  -17.9755    0.0000 O   0  0
   31.1451  -20.6864    0.0000 O   0  0
   31.1530  -17.9574    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  7 15  1  0
  8 16  1  0
M  END
> <Source_Id>
C15242

> <Synonyms>
8-Chloro-2,7-dibenzofurandiol
 3,8-Dihydroxy-2-chlorodibenzofuran

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-Chloro-2,7-dibenzofurandiol

> <Canonical_Smiles>
Oc1ccc2oc3cc(O)c(Cl)cc3c2c1

> <MMDid>
10980

> <Molecular_Formula>
C12H7ClO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.00837271

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3768  -18.7054    0.0000 C   0  0
   25.3768  -20.0474    0.0000 C   0  0
   26.5389  -20.7184    0.0000 O   0  0
   27.7012  -20.0474    0.0000 C   0  0
   27.7012  -18.7054    0.0000 C   0  0
   28.8633  -20.7184    0.0000 C   0  0
   30.0254  -20.0474    0.0000 C   0  0
   30.0254  -18.7054    0.0000 C   0  0
   28.8633  -18.0345    0.0000 C   0  0
   24.2147  -18.0345    0.0000 C   0  0
   23.0524  -18.7054    0.0000 C   0  0
   23.0524  -20.0474    0.0000 C   0  0
   24.2147  -20.7184    0.0000 C   0  0
   21.8724  -18.0239    0.0000 Cl  0  0
   31.1734  -18.0426    0.0000 Cl  0  0
   31.2293  -20.7422    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  8 15  1  0
  7 16  1  0
M  END
> <Source_Id>
C15243

> <Synonyms>
3-Hydroxy-2,8-dichlorodibenzofuran
 2,8-Dichloro-3-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2,8-dichlorodibenzofuran

> <Canonical_Smiles>
Oc1cc2oc3ccc(Cl)cc3c2cc1Cl

> <MMDid>
10981

> <Molecular_Formula>
C12H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.97448542

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   25.3400  -18.6200    0.0000 C   0  0
   25.3400  -20.0200    0.0000 C   0  0
   26.4600  -20.6500    0.0000 O   0  0
   27.6500  -20.0200    0.0000 C   0  0
   27.6500  -18.6200    0.0000 C   0  0
   28.7700  -20.6500    0.0000 C   0  0
   29.9600  -20.0200    0.0000 C   0  0
   29.9600  -18.6200    0.0000 C   0  0
   28.7700  -17.9900    0.0000 C   0  0
   24.1500  -17.9900    0.0000 C   0  0
   22.9600  -18.6200    0.0000 C   0  0
   22.9600  -20.0200    0.0000 C   0  0
   24.1500  -20.6500    0.0000 C   0  0
   21.8400  -17.9900    0.0000 Cl  0  0
   31.1500  -17.9900    0.0000 Cl  0  0
   31.1500  -20.6500    0.0000 Cl  0  0
   21.7700  -20.7200    0.0000 O   0  0
   28.7700  -16.5900    0.0000 Cl  0  0
   24.1500  -22.0500    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 11 14  1  0
  8 15  1  0
  7 16  1  0
 12 17  1  0
  9 18  1  0
 13 19  1  0
M  END
> <Source_Id>
C15244

> <Synonyms>
7-Hydroxy-1,2,3,6,8-pentachlorodibenzofuran
 2,4,7,8,9-Pentachloro-3-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-1,2,3,6,8-pentachlorodibenzofuran

> <Canonical_Smiles>
Oc1c(Cl)cc2c(oc3cc(Cl)c(Cl)c(Cl)c23)c1Cl

> <MMDid>
10982

> <Molecular_Formula>
C12H3Cl5O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.85756855

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3140  -18.6523    0.0000 C   0  0
   25.3140  -20.0548    0.0000 C   0  0
   26.4360  -20.6859    0.0000 O   0  0
   27.6280  -20.0548    0.0000 C   0  0
   27.6280  -18.6523    0.0000 C   0  0
   28.7500  -20.6859    0.0000 C   0  0
   29.9420  -20.0548    0.0000 C   0  0
   29.9420  -18.6523    0.0000 C   0  0
   28.7500  -18.0212    0.0000 C   0  0
   24.1219  -18.0212    0.0000 C   0  0
   22.9299  -18.6523    0.0000 C   0  0
   22.9299  -20.0548    0.0000 C   0  0
   24.1219  -20.6859    0.0000 C   0  0
   31.1341  -20.6859    0.0000 Cl  0  0
   21.7378  -20.7560    0.0000 O   0  0
   28.7312  -22.1195    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
  7 14  1  0
 12 15  1  0
  6 16  1  0
M  END
> <Source_Id>
C15245

> <Synonyms>
7-Hydroxy-3,4-dichlorodibenzofuran
 6,7-Dichloro-3-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-3,4-dichlorodibenzofuran

> <Canonical_Smiles>
Oc1ccc2c(oc3c(Cl)c(Cl)ccc23)c1

> <MMDid>
10983

> <Molecular_Formula>
C12H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.97448542

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3168  -18.6428    0.0000 C   0  0
   25.3168  -19.9853    0.0000 C   0  0
   26.4794  -20.6566    0.0000 O   0  0
   27.6421  -19.9853    0.0000 C   0  0
   27.6421  -18.6428    0.0000 C   0  0
   28.8047  -20.6566    0.0000 C   0  0
   29.9672  -19.9853    0.0000 C   0  0
   29.9672  -18.6428    0.0000 C   0  0
   28.8047  -17.9716    0.0000 C   0  0
   24.1542  -17.9716    0.0000 C   0  0
   22.9915  -18.6428    0.0000 C   0  0
   22.9915  -19.9853    0.0000 C   0  0
   24.1542  -20.6566    0.0000 C   0  0
   24.1542  -16.5900    0.0000 O   0  0
   31.1891  -20.6904    0.0000 Cl  0  0
   28.8046  -22.0496    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
 10 14  1  0
  7 15  1  0
  6 16  1  0
M  END
> <Source_Id>
C15246

> <Synonyms>
9-Hydroxy-3,4-dichlorodibenzofuran
 6,7-Dichloro-1-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Hydroxy-3,4-dichlorodibenzofuran

> <Canonical_Smiles>
Oc1cccc2oc3c(Cl)c(Cl)ccc3c12

> <MMDid>
10984

> <Molecular_Formula>
C12H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.97448542

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   25.3768  -18.7054    0.0000 C   0  0
   25.3768  -20.0474    0.0000 C   0  0
   26.5389  -20.7184    0.0000 O   0  0
   27.7012  -20.0474    0.0000 C   0  0
   27.7012  -18.7054    0.0000 C   0  0
   28.8633  -20.7184    0.0000 C   0  0
   30.0254  -20.0474    0.0000 C   0  0
   30.0254  -18.7054    0.0000 C   0  0
   28.8633  -18.0345    0.0000 C   0  0
   24.2147  -18.0345    0.0000 C   0  0
   23.0524  -18.7054    0.0000 C   0  0
   23.0524  -20.0474    0.0000 C   0  0
   24.2147  -20.7184    0.0000 C   0  0
   31.1734  -18.0426    0.0000 Cl  0  0
   24.2148  -16.6600    0.0000 O   0  0
   24.2147  -22.1200    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 13  1  0
  8 14  1  0
 10 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C15247

> <Synonyms>
9-Hydroxy-2,6-dichlorodibenzofuran
 4,8-Dichloro-1-dibenzofuranol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Hydroxy-2,6-dichlorodibenzofuran

> <Canonical_Smiles>
Oc1ccc(Cl)c2oc3ccc(Cl)cc3c12

> <MMDid>
10985

> <Molecular_Formula>
C12H6Cl2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.97448542

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   22.8136  -19.6704    0.0000 C   0  0
   22.8136  -21.0695    0.0000 C   0  0
   24.0253  -21.7689    0.0000 C   0  0
   25.2370  -21.0695    0.0000 C   0  0
   25.2370  -19.6704    0.0000 C   0  0
   24.0253  -18.9709    0.0000 C   0  0
   26.4672  -18.9599    0.0000 C   0  0
   27.6716  -19.6551    0.0000 C   0  0
   28.8832  -18.9555    0.0000 C   0  0
   28.8832  -17.5564    0.0000 C   0  0
   27.6787  -16.8611    0.0000 C   0  0
   26.4671  -17.5608    0.0000 C   0  0
   30.1089  -16.8483    0.0000 O   0  0
   26.4295  -21.7585    0.0000 Cl  0  0
   27.6784  -15.4703    0.0000 Cl  0  0
   30.1220  -19.6707    0.0000 Cl  0  0
   21.6058  -18.9730    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
  4 14  1  0
 11 15  1  0
  9 16  1  0
  1 17  1  0
M  END
> <Source_Id>
C15248

> <Synonyms>
4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl
 2',3,5,5'-Tetrachloro-4-biphenylol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl

> <Canonical_Smiles>
Oc1c(Cl)cc(cc1Cl)c2cc(Cl)ccc2Cl

> <MMDid>
10986

> <Molecular_Formula>
C12H6Cl4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.91727584

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   23.4614  -18.6420    0.0000 C   0  0
   23.4614  -20.0445    0.0000 C   0  0
   24.6797  -20.7494    0.0000 C   0  0
   25.8911  -20.0445    0.0000 C   0  0
   25.8911  -18.6420    0.0000 C   0  0
   24.6797  -17.9443    0.0000 C   0  0
   27.0979  -17.9443    0.0000 N   0  0
   28.3100  -18.6351    0.0000 C   0  0
   29.5223  -17.9374    0.0000 C   0  0
   28.3031  -20.0374    0.0000 O   0  0
   24.7365  -22.1517    0.0000 Cl  0  0
   22.2320  -17.9297    0.0000 Cl  0  0
   30.9223  -17.9374    0.0000 C   0  0
   30.2223  -16.7250    0.0000 C   0  0
   28.5324  -16.9475    0.0000 C   0  0
   32.1402  -18.6407    0.0000 C   0  0
   31.9298  -16.9299    0.0000 C   0  0
   33.2754  -17.2906    0.0000 O   0  0
   31.5694  -15.5846    0.0000 O   0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  4  5  1  0
  8 10  2  0
  5  6  2  0
  6  1  1  0
  3 11  1  0
  5  7  1  0
  1 12  1  0
  9 13  1  0
  9 14  1  0
 13 14  1  0
  9 15  1  0
 13 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source_Id>
C15249

> <Synonyms>
2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(3,5-Dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1- carboxylic acid

> <Canonical_Smiles>
CC1(CC1(C)C(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)O

> <MMDid>
10987

> <Molecular_Formula>
C13H13Cl2NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.02724942

$$$$

  SciTegic01210910582D

 14 14  0  0  0  0            999 V2000
   13.1006  -27.1804    0.0000 C   0  0
   13.1006  -28.5828    0.0000 C   0  0
   14.3188  -29.2876    0.0000 C   0  0
   15.5302  -28.5828    0.0000 C   0  0
   15.5302  -27.1804    0.0000 C   0  0
   14.3188  -26.4827    0.0000 C   0  0
   16.7369  -26.4827    0.0000 N   0  0
   17.9489  -27.1735    0.0000 C   0  0
   19.1611  -26.4758    0.0000 N   0  0
   20.3662  -27.1663    0.0000 O   0  0
   17.9420  -28.5757    0.0000 O   0  0
   19.1540  -25.0733    0.0000 C   0  0
   11.8884  -29.2805    0.0000 Cl  0  0
   14.3756  -30.6899    0.0000 Cl  0  0
  1  2  2  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
  9 10  1  0
  4  5  1  0
  8 11  2  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
  2 13  1  0
  3 14  1  0
  5  7  1  0
M  END
> <Source_Id>
C15250

> <Synonyms>
3-(3,4-Dichlorophenyl)-1-hydroxy-1-methylurea
 Hydroxylinuron

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(3,4-Dichlorophenyl)-1-hydroxy-1-methylurea

> <Canonical_Smiles>
CN(O)C(=O)Nc1ccc(Cl)c(Cl)c1

> <MMDid>
10988

> <Molecular_Formula>
C8H8Cl2N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.99628342

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.0998  -19.1058    0.0000 C   0  0  1  0  0  0
   24.9629  -19.7619    0.0000 C   0  0  1  0  0  0
   26.0998  -17.7934    0.0000 C   0  0  1  0  0  0
   28.3737  -19.1058    0.0000 C   0  0
   23.8317  -19.1058    0.0000 C   0  0  1  0  0  0
   24.9572  -21.0742    0.0000 C   0  0
   27.2482  -17.1374    0.0000 C   0  0  2  0  0  0
   24.9629  -17.1374    0.0000 C   0  0
   26.0941  -16.4811    0.0000 C   0  0
   28.3737  -17.7934    0.0000 C   0  0
   22.6834  -19.7619    0.0000 C   0  0  2  0  0  0
   23.8317  -17.7934    0.0000 C   0  0
   27.2482  -15.8250    0.0000 C   0  0  1  0  0  0
   22.6834  -21.0742    0.0000 C   0  0
   21.5521  -19.1058    0.0000 C   0  0
   22.6720  -18.4496    0.0000 C   0  0
   28.4076  -15.1576    0.0000 C   0  0
   26.0828  -15.1520    0.0000 C   0  0
   20.4152  -19.7619    0.0000 C   0  0
   29.5673  -15.8306    0.0000 C   0  0
   20.4152  -21.0742    0.0000 N   0  0
   30.7268  -15.1576    0.0000 C   0  0
   31.8920  -15.8306    0.0000 C   0  0
   33.0516  -15.1632    0.0000 C   0  0
   31.8864  -17.3746    0.0000 C   0  0
   20.7748  -22.4161    0.0000 C   0  0
   22.3238  -22.4161    0.0000 C   0  0
   19.9347  -23.5112    0.0000 O   0  0
   23.8148  -21.7742    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  1  6
 15 19  1  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  7 10  1  1
  8 12  1  0
 19 21  1  0
 21 26  1  0
 14 27  2  0
 26 27  1  0
 26 28  2  0
  6 29  1  0
 29 14  1  0
M  END
> <Source_Id>
C15251

> <Synonyms>
3-Aza-A-homocholest-4a-en-4-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Aza-A-homocholest-4a-en-4-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10989

> <Molecular_Formula>
C27H45NO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.350114

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0  1  0  0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   23.5561  -23.4496    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
 10  9  1  1
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 17 22  1  6
M  END
> <Source_Id>
C15252

> <Synonyms>
17beta-Hydroxy-4alpha-methyl-5alpha-androstan-3-one
 4,5alpha-Dihydro-4alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4alpha-methyl-5alpha-androstan-3-one

> <Canonical_Smiles>
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O

> <MMDid>
10990

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0  1  0  0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   31.7900  -17.0590    0.0000 F   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 16 21  1  1
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15253

> <Synonyms>
16beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
 16beta-Fluorotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
10991

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0  2  0  0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   31.8113  -17.3756    0.0000 O   0  0
   21.1084  -22.1040    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
   18.7443  -22.1315    0.0000 C   0  0
   17.5311  -21.4494    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  1  1
 10 20  1  6
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source_Id>
C15254

> <Synonyms>
3-(Allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol
 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol
 3-Allyloxyestriol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O

> <MMDid>
10992

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   31.1620  -20.6137    0.0000 C   0  0  1  0  0  0
   29.9869  -21.2886    0.0000 C   0  0  1  0  0  0
   31.1679  -19.2641    0.0000 C   0  0  2  0  0  0
   33.5646  -20.5730    0.0000 C   0  0
   28.8175  -20.5963    0.0000 C   0  0  1  0  0  0
   29.9869  -22.6442    0.0000 C   0  0
   30.0101  -18.5773    0.0000 C   0  0
   32.3491  -18.6007    0.0000 C   0  0  2  0  0  0
   31.1620  -17.9084    0.0000 C   0  0
   33.5127  -19.2929    0.0000 C   0  0
   27.6365  -21.2771    0.0000 C   0  0
   28.8294  -19.2463    0.0000 C   0  0
   28.8057  -23.3134    0.0000 C   0  0
   27.6307  -22.6326    0.0000 C   0  0
   26.4611  -20.5963    0.0000 C   0  0
   26.4611  -23.3075    0.0000 C   0  0
   25.2222  -21.2771    0.0000 C   0  0
   25.2160  -22.6326    0.0000 C   0  0
   24.0224  -23.3400    0.0000 O   0  0
   32.3668  -17.1837    0.0000 O   0  0
   26.4764  -19.2180    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  2  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
 15 21  1  0
M  END
> <Source_Id>
C15255

> <Synonyms>
1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methylestra-1,3,5(10),6-tetraene-3,17beta-diol

> <Canonical_Smiles>
Cc1cc(O)cc2C=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c12

> <MMDid>
10993

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   25.5211  -24.0094    0.0000 F   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.4112  -17.9384    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  9 28  1  6
  6 29  1  1
 14 30  1  6
M  END
> <Source_Id>
C15256

> <Synonyms>
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate
 6alpha-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
10994

> <Molecular_Formula>
C23H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.2104682

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
M  END
> <Source_Id>
C15257

> <Synonyms>
17beta-Hydroxyestr-5(10)-en-3-one
 Prenortestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxyestr-5(10)-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@H]2O

> <MMDid>
10995

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0  2  0  0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1096  -19.3339    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  2  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 17 21  1  6
M  END
> <Source_Id>
C15258

> <Synonyms>
17beta-Hydroxy-2alpha-methylestr-4-en-3-one
 2alpha-Methyl-19-nortestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha-methylestr-4-en-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O

> <MMDid>
10996

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0  2  0  0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1096  -19.3339    0.0000 C   0  0
   30.7701  -17.0121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  2  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 17 21  1  6
  8 22  1  6
M  END
> <Source_Id>
C15259

> <Synonyms>
17beta-Hydroxy-2alpha,17-dimethylestr-4-en-3-one
 2alpha,17-Dimethyl-19-nortestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha,17-dimethylestr-4-en-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O

> <MMDid>
10997

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  2  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
M  END
> <Source_Id>
C15260

> <Synonyms>
5beta-Pregn-11-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5beta-Pregn-11-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
10998

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0  1  0  0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   31.8113  -17.3756    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  1
M  END
> <Source_Id>
C15261

> <Synonyms>
Estra-1,3,5(10)-triene-3,16beta-diol
 16beta-Estradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10)-triene-3,16beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)C2

> <MMDid>
10999

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.8400  -19.3200    0.0000 C   0  0  1  0  0  0
   27.7200  -20.0200    0.0000 C   0  0  1  0  0  0
   28.8400  -17.9900    0.0000 C   0  0  2  0  0  0
   31.2200  -19.3200    0.0000 C   0  0
   26.5300  -19.3200    0.0000 C   0  0  1  0  0  0
   27.7200  -21.3500    0.0000 C   0  0
   27.7200  -17.2900    0.0000 C   0  0
   30.0300  -17.2900    0.0000 C   0  0
   28.8400  -16.5900    0.0000 C   0  0
   31.2200  -17.9900    0.0000 C   0  0  1  0  0  0
   25.3400  -19.9500    0.0000 C   0  0
   26.5300  -17.9200    0.0000 C   0  0
   26.5300  -21.9800    0.0000 C   0  0
   25.3400  -21.3500    0.0000 C   0  0
   24.1500  -19.3200    0.0000 C   0  0
   24.1500  -21.9800    0.0000 C   0  0
   22.9600  -19.9500    0.0000 C   0  0
   22.9600  -21.3500    0.0000 C   0  0
   32.4100  -17.2900    0.0000 C   0  0
   21.7700  -22.0500    0.0000 O   0  0
   20.5800  -21.3500    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 10 19  1  1
 18 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C15262

> <Synonyms>
3-Methoxyestra-1,3,5(10)-trien-16beta-ol
 16beta-Estradiol-3-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxyestra-1,3,5(10)-trien-16beta-ol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@]4(C)C[C@@H](C)C[C@H]4[C@@H]3CCc2c1

> <MMDid>
11000

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0439  -20.0264    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 14 17  1  1
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 16 18  1  0
  7 20  1  1
 18 10  2  0
 16 21  2  0
 17 22  2  0
M  END
> <Source_Id>
C15263

> <Synonyms>
A-Norpregn-3(5)-ene-2,20-dione
 A-Norprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
A-Norpregn-3(5)-ene-2,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11001

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C15264

> <Synonyms>
17beta-Hydroxy-5alpha-androstane acetate
 17beta-Acetoxy-5alpha-androstane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-5alpha-androstane acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11002

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  1  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2352  -18.1175    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 15 24  1  1
M  END
> <Source_Id>
C15265

> <Synonyms>
16beta-Methylpregn-4-ene-3,20-dione
 16beta-Methylprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16beta-Methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C

> <MMDid>
11003

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.6530  -20.3388    0.0000 C   0  0  2  0  0  0
   26.4695  -19.6800    0.0000 C   0  0  1  0  0  0
   28.8074  -19.6683    0.0000 C   0  0  1  0  0  0
   27.6588  -21.6914    0.0000 C   0  0
   25.3093  -20.3562    0.0000 C   0  0  2  0  0  0
   26.4638  -18.3333    0.0000 C   0  0
   28.8657  -18.3274    0.0000 C   0  0  2  0  0  0
   31.1685  -19.6683    0.0000 C   0  0
   26.4869  -22.3851    0.0000 C   0  0
   25.3268  -21.7088    0.0000 C   0  0
   24.1432  -19.6916    0.0000 C   0  0
   25.3034  -19.0153    0.0000 C   0  0
   27.6297  -17.6570    0.0000 C   0  0
   29.9733  -17.6337    0.0000 C   0  0  2  0  0  0
   28.8540  -16.9165    0.0000 C   0  0
   31.1511  -18.3157    0.0000 C   0  0
   24.1549  -22.3967    0.0000 C   0  0
   22.9715  -20.3679    0.0000 C   0  0
   29.9676  -16.2228    0.0000 O   0  0
   22.9774  -21.7205    0.0000 C   0  0
   21.7706  -22.4201    0.0000 O   0  0
   30.0199  -20.3683    0.0000 C   0  0
   31.1800  -15.5228    0.0000 C   0  0
   32.3769  -16.2143    0.0000 C   0  0
   31.1799  -14.1403    0.0000 O   0  0
   33.6025  -15.5066    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
  3 22  1  1
  8 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15266

> <Synonyms>
17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate
 D-Homotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11004

> <Molecular_Formula>
C23H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.250795

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   27.7943  -17.6818    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   27.6886  -16.1857    0.0000 C   0  0
   26.5040  -16.8639    0.0000 O   0  0
   27.6935  -14.7703    0.0000 O   0  0
   25.3163  -16.1721    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  2  0
 16 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 20  1  1
 19 21  2  0
  6 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15267

> <Synonyms>
(17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(17Z)-3,11-Dioxopregna-4,17(20)-dien-21-oic acid methyl ester

> <Canonical_Smiles>
COC(=O)\C=C/1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
11005

> <Molecular_Formula>
C22H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.19876

$$$$

  SciTegic01210910582D

 18 20  0  0  1  0            999 V2000
   20.9202  -18.5378    0.0000 C   0  0
   20.9202  -19.9369    0.0000 C   0  0
   22.1318  -20.6365    0.0000 C   0  0
   23.3435  -19.9369    0.0000 C   0  0
   23.3435  -18.5378    0.0000 C   0  0
   22.1318  -17.8383    0.0000 C   0  0
   24.5738  -17.8273    0.0000 C   0  0  1  0  0  0
   25.9729  -17.8273    0.0000 C   0  0  1  0  0  0
   25.2734  -16.6156    0.0000 O   0  0
   27.1772  -18.5226    0.0000 C   0  0
   27.1774  -19.9366    0.0000 C   0  0
   28.3891  -20.6360    0.0000 C   0  0
   29.6007  -19.9362    0.0000 C   0  0
   29.6004  -18.5224    0.0000 C   0  0
   28.3887  -17.8229    0.0000 C   0  0
   30.8081  -20.6331    0.0000 N   0  3
   30.8084  -22.0353    0.0000 O   0  0
   31.9998  -19.9446    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  5  1  6
  7  8  1  0
  7  9  1  0
  8  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C15268

> <Synonyms>
trans-2-(4-Nitrophenyl)-3-phenyloxirane
 trans- alpha,alpha'-Epoxy-4-nitrobibenzyl
 trans-4-Nitrostilbene oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-(4-Nitrophenyl)-3-phenyloxirane

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)[C@@H]2O[C@H]2c3ccccc3

> <MMDid>
11006

> <Molecular_Formula>
C14H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.073894

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0  2  0  0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   24.3454  -18.1167    0.0000 O   0  0
   30.2712  -17.9385    0.0000 O   0  0
   21.0439  -20.0264    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  6 29  1  1
 14 30  1  6
 17 31  1  6
M  END
> <Source_Id>
C15269

> <Synonyms>
9-Fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate
 9-Fluoro-2alpha-methylcortisol 21-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)C)[C@@]4(C)C[C@H](O)[C@]23F

> <MMDid>
11007

> <Molecular_Formula>
C24H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.2261182

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   16.9061  -14.6226    0.0000 C   0  0
   18.1344  -15.3003    0.0000 N   0  0
   15.7139  -15.3370    0.0000 N   0  0
   18.0961  -16.6968    0.0000 C   0  0
   15.6685  -16.7218    0.0000 C   0  0
   16.9664  -17.4066    0.0000 N   0  0
   19.3412  -14.6106    0.0000 C   0  0
   19.3412  -13.2183    0.0000 C   0  0
   20.5423  -15.3062    0.0000 C   0  0
   20.5481  -12.5216    0.0000 C   0  0
   21.7420  -14.6164    0.0000 C   0  0
   21.7480  -13.2242    0.0000 C   0  0
   22.9578  -12.5275    0.0000 Cl  0  0
   16.9507  -13.2292    0.0000 N   0  0
   14.5422  -17.4427    0.0000 N   0  0
   18.8516  -17.9010    0.0000 C   0  0
   19.5591  -16.6963    0.0000 C   0  0
   24.2200  -15.8200    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  7  2  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  5 15  1  0
  4 16  1  0
  4 17  1  0
M  END
> <Source_Id>
C15270

> <Synonyms>
Cycloguanil hydrochloride
 1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4- diamine monohydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cycloguanil hydrochloride

> <Canonical_Smiles>
Cl.CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2

> <MMDid>
11008

> <Molecular_Formula>
C11H15Cl2N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.07045042

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0  2  0  0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0439  -20.0264    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
  6 24  2  0
 18 25  2  0
 17 26  1  6
M  END
> <Source_Id>
C15271

> <Synonyms>
9-Fluoro-2alpha-methylpregn-4-ene-3,11,20-trione
 9-Fluoro-2alpha-methyl-11-oxoprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-2alpha-methylpregn-4-ene-3,11,20-trione

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)CC(=O)[C@]23F

> <MMDid>
11009

> <Molecular_Formula>
C22H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.2100732

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0  1  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  1  0  0  0
   27.7243  -17.7518    0.0000 C   0  0
   27.9686  -15.7657    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
   18.6640  -22.6738    0.0000 C   0  0
   19.8536  -20.5802    0.0000 O   0  0
   26.6683  -16.8000    0.0000 O   0  0
   25.4536  -16.1070    0.0000 C   0  0
   24.2676  -16.8001    0.0000 C   0  0
   25.4461  -14.7004    0.0000 O   0  0
   30.2370  -16.4237    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 20  1  1
 18 21  2  0
 19 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 18 30  1  0
M  END
> <Source_Id>
C15272

> <Synonyms>
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)[C@H](C[C@H]23)OC(=O)C)C1

> <MMDid>
11010

> <Molecular_Formula>
C25H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.271925

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
M  END
> <Source_Id>
C15273

> <Synonyms>
17beta-Hydroxy-5alpha-androst-1-en-3-one propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-5alpha-androst-1-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11011

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910582D

 32 37  0  0  1  0            999 V2000
   29.4890  -19.2065    0.0000 C   0  0  1  0  0  0
   30.7028  -18.5063    0.0000 C   0  0  1  0  0  0
   28.2812  -18.4946    0.0000 C   0  0  1  0  0  0
   29.4890  -20.6068    0.0000 C   0  0
   29.4774  -18.0802    0.0000 C   0  0
   30.7202  -17.1117    0.0000 C   0  0
   31.8990  -19.2240    0.0000 C   0  0
   30.7611  -19.9066    0.0000 C   0  0
   27.0676  -19.1949    0.0000 C   0  0  2  0  0  0
   28.2929  -17.0942    0.0000 C   0  0
   28.2695  -21.3012    0.0000 C   0  0
   31.9340  -16.4348    0.0000 C   0  0  2  0  0  0
   29.5124  -16.4057    0.0000 C   0  0
   33.1126  -18.5354    0.0000 C   0  0
   27.0559  -20.5951    0.0000 C   0  0  1  0  0  0
   25.8540  -18.4887    0.0000 C   0  0
   27.0502  -17.7885    0.0000 C   0  0
   33.1302  -17.1467    0.0000 C   0  0  1  0  0  0
   31.8874  -15.0403    0.0000 C   0  0  2  0  0  0
   25.8540  -21.2953    0.0000 C   0  0
   24.6345  -19.1949    0.0000 C   0  0
   34.3495  -16.4698    0.0000 C   0  0
   33.1710  -14.3575    0.0000 C   0  0
   24.6345  -20.5951    0.0000 C   0  0  2  0  0  0
   25.0021  -22.6491    0.0000 C   0  0
   26.6941  -22.6490    0.0000 C   0  0
   34.3671  -15.0753    0.0000 C   0  0
   34.0752  -13.1380    0.0000 C   0  0
   32.1791  -13.1380    0.0000 C   0  0
   23.4207  -21.2953    0.0000 O   0  0
   33.2397  -15.4027    0.0000 O   0  0
   33.5897  -16.1951    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  0
  2  8  1  6
  3  9  1  0
  3 10  1  1
  4 11  1  0
 12  6  1  1
  6 13  1  0
  7 14  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  1
 12 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 20 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  1  1
 10 13  1  0
 15 11  1  1
 14 18  1  0
 21 24  1  0
 23 27  1  0
 19 31  1  1
 31 32  1  0
 18 32  1  1
M  END
> <Source_Id>
C15274

> <Synonyms>
Allobetulinol
 Allobetulin
 19beta,28-Epoxy-18alpha-oleanan-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Allobetulinol

> <Canonical_Smiles>
CC1(C)CC[C@]23CC[C@]4(C)C(CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@H]2[C@H]1OC3

> <MMDid>
11012

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.3189  -18.1608    0.0000 O   0  0
   25.5211  -24.0094    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  6 28  1  1
 14 29  1  6
  9 30  1  6
M  END
> <Source_Id>
C15275

> <Synonyms>
21-Acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione
 17-Hydroxy-6alpha-methylcorticosterone 21-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
11013

> <Molecular_Formula>
C24H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.23554

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   21.2026  -19.0845    0.0000 F   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  6
 14 22  1  1
M  END
> <Source_Id>
C15276

> <Synonyms>
2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one
 2alpha-Fluorotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](F)C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11014

> <Molecular_Formula>
C19H27FO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.1995082

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  1
 15 18  2  0
 17 19  1  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 17 21  2  0
 18 22  1  0
M  END
> <Source_Id>
C15277

> <Synonyms>
3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <MMDid>
11015

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   22.8115  -19.6618    0.0000 C   0  0
   22.8115  -21.0611    0.0000 C   0  0
   24.0233  -21.7607    0.0000 C   0  0
   25.2352  -21.0611    0.0000 C   0  0
   25.2352  -19.6618    0.0000 C   0  0
   24.0233  -18.9621    0.0000 C   0  0
   26.4656  -18.9511    0.0000 C   0  0
   21.5997  -21.7607    0.0000 O   0  0
   27.6702  -19.6465    0.0000 C   0  0
   26.4653  -17.5629    0.0000 C   0  0
   25.2417  -16.8567    0.0000 C   0  0
   27.6652  -16.8698    0.0000 C   0  0
   27.6706  -21.0607    0.0000 C   0  0
   28.8827  -21.7600    0.0000 C   0  0
   30.0943  -21.0600    0.0000 C   0  0
   30.0938  -19.6457    0.0000 C   0  0
   28.8818  -18.9464    0.0000 C   0  0
   31.3019  -21.7567    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 17  1  0
 15 18  1  0
M  END
> <Source_Id>
C15278

> <Synonyms>
4,4'-(2-Methylpropylidene)bisphenol
 4,4'-isobutylidenediphenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-(2-Methylpropylidene)bisphenol

> <Canonical_Smiles>
CC(C)C(c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
11016

> <Molecular_Formula>
C16H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.13068

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   18.1300  -18.4100    0.0000 N   0  0
   18.1300  -19.8100    0.0000 C   0  0
   19.3424  -20.5100    0.0000 N   0  0
   20.5549  -19.8100    0.0000 C   0  0
   20.5549  -18.4100    0.0000 C   0  0
   19.3424  -17.7100    0.0000 C   0  0
   16.9176  -20.5100    0.0000 N   0  0
   19.3424  -16.3102    0.0000 S   0  0
   20.5548  -15.6102    0.0000 C   0  0
   20.5549  -14.2102    0.0000 C   0  0
   21.7862  -13.4992    0.0000 C   0  0
   21.7861  -12.0992    0.0000 C   0  0
   20.5736  -11.3993    0.0000 C   0  0
   19.3423  -12.1103    0.0000 C   0  0
   19.3424  -13.5103    0.0000 C   0  0
   21.8864  -20.2426    0.0000 N   0  0
   22.7093  -19.1100    0.0000 C   0  0
   21.8864  -17.9774    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
  5 18  1  0
M  END
> <Source_Id>
C15279

> <Synonyms>
2-Amino-6-(benzylthio)purine
 6-Benzylthioguanine
 Benzythioguanine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-6-(benzylthio)purine

> <Canonical_Smiles>
Nc1nc(SCc2ccccc2)c3nc[nH]c3n1

> <MMDid>
11017

> <Molecular_Formula>
C12H11N5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.073516

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   25.2216  -21.7582    0.0000 C   0  0
   25.2216  -23.1130    0.0000 C   0  0
   26.3949  -23.7902    0.0000 C   0  0
   27.5679  -23.1130    0.0000 C   0  0
   27.5679  -21.7582    0.0000 C   0  0  2  0  0  0
   26.3949  -21.0808    0.0000 C   0  0
   28.7413  -23.7902    0.0000 C   0  0  2  0  0  0
   29.9144  -23.1130    0.0000 C   0  0
   29.9144  -21.7582    0.0000 C   0  0  2  0  0  0
   28.7413  -21.0808    0.0000 C   0  0  2  0  0  0
   31.0877  -21.0808    0.0000 C   0  0  1  0  0  0
   31.0877  -19.7263    0.0000 C   0  0  2  0  0  0
   29.9144  -19.0490    0.0000 C   0  0
   28.7413  -19.7263    0.0000 C   0  0
   33.4340  -21.0808    0.0000 C   0  0
   33.4340  -19.7263    0.0000 C   0  0  2  0  0  0
   32.2609  -19.0490    0.0000 C   0  0  2  0  0  0
   31.1146  -18.3716    0.0000 C   0  0
   27.5649  -20.3645    0.0000 C   0  0
   24.0237  -23.8048    0.0000 O   0  0
   32.2605  -17.6284    0.0000 C   0  0
   31.0667  -16.9396    0.0000 O   0  0
   33.4796  -16.9242    0.0000 C   0  0
   33.4617  -18.3249    0.0000 O   0  0
   34.8546  -19.7179    0.0000 O   0  0
   34.8546  -18.3249    0.0000 C   0  0
   36.1416  -18.8579    0.0000 C   0  0
   35.5546  -17.1125    0.0000 C   0  0
   28.7412  -25.1997    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 12 18  1  1
  5 19  1  1
  2 20  2  0
 17 21  1  1
 21 22  2  0
 21 23  1  0
 17 24  1  6
 16 25  1  6
 24 26  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  1  6
M  END
> <Source_Id>
C15280

> <Synonyms>
16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone
 16alpha,17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione cyclic acetal with acetone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2C[C@H]4OC(C)(C)O[C@@]34C(=O)C)[C@@]5(C)CCC(=O)C=C15

> <MMDid>
11018

> <Molecular_Formula>
C25H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.26136

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 N   0  3
   30.6171  -14.9881    0.0000 O   0  5
   28.1923  -14.9719    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 20 21  1  0
 20 22  2  0
M  CHG  2  20   1  21  -1
M  END
> <Source_Id>
C15281

> <Synonyms>
17beta-Nitro-5alpha-androstane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Nitro-5alpha-androstane

> <Canonical_Smiles>
C[C@]12CCCC[C@@H]1CC[C@H]3[C@@H]4CC[C@H]([N+](=O)[O-])[C@@]4(C)CC[C@H]23

> <MMDid>
11019

> <Molecular_Formula>
C19H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.235479

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   30.5780  -15.2605    0.0000 C   0  0
   31.7992  -15.9656    0.0000 C   0  0
   30.5780  -13.8601    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C15282

> <Synonyms>
17beta-Hydroxyestr-5(10)-en-3-one acetate
 19-Norandrost-5(10)-en-17beta-acetoxy-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxyestr-5(10)-en-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C

> <MMDid>
11020

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   31.7950  -17.0799    0.0000 C   0  0
   33.0039  -17.7861    0.0000 C   0  0
   34.2199  -17.0923    0.0000 C   0  0
   34.2270  -15.6928    0.0000 C   0  0
   33.0182  -14.9866    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 29  1  0
M  END
> <Source_Id>
C15283

> <Synonyms>
17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](OC(=O)C5CCCCC5)[C@@]4(C)CC[C@H]23

> <MMDid>
11021

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0  2  0  0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   25.8721  -23.1697    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   24.6730  -23.8442    0.0000 C   0  0
   23.4561  -23.1228    0.0000 C   0  0
   24.6574  -25.2699    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  9 21  1  1
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C15284

> <Synonyms>
6beta,17beta-Dihydroxyandrost-4-en-3-one diacetate
 6beta-Hydroxytestosterone diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,17beta-Dihydroxyandrost-4-en-3-one diacetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H](OC(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
11022

> <Molecular_Formula>
C23H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.224975

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
  6 21  1  1
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15285

> <Synonyms>
17alpha-Methyl-5alpha-androstane-3beta,11beta,17beta-triol
 U6952

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Methyl-5alpha-androstane-3beta,11beta,17beta-triol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
11023

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910582D

 22 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  2  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0  2  0  0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   24.7742  -22.5050    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 17 20  1  1
 10 20  1  1
 14 21  1  1
 19 22  2  0
M  END
> <Source_Id>
C15286

> <Synonyms>
4beta,5-Epoxy-17beta-hydroxy-5beta-androstan-3-one
 4beta,5beta-Epoxytestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4beta,5-Epoxy-17beta-hydroxy-5beta-androstan-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O

> <MMDid>
11024

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6845  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  1
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15287

> <Synonyms>
11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
11025

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  6 20  1  1
 14 21  1  1
M  END
> <Source_Id>
C15288

> <Synonyms>
5alpha-Androstane-11beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstane-11beta,17beta-diol

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11026

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0  2  0  0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   31.7900  -17.0590    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
   33.0012  -17.7646    0.0000 C   0  0
   34.1862  -17.0866    0.0000 C   0  0
   32.9960  -19.1798    0.0000 O   0  0
   35.3734  -17.7784    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 16 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
M  END
> <Source_Id>
C15289

> <Synonyms>
16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate

> <Canonical_Smiles>
CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC

> <MMDid>
11027

> <Molecular_Formula>
C25H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.256275

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   21.2026  -19.0845    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9959    0.0000 C   0  0
   19.9817  -19.7818    0.0000 C   0  0
   18.7619  -19.0695    0.0000 C   0  0
   19.9755  -21.2098    0.0000 O   0  0
   17.5574  -19.7567    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  6
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
M  END
> <Source_Id>
C15290

> <Synonyms>
2alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate
 2alpha-Hydroxytestosterone dipropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate

> <Canonical_Smiles>
CCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCC2=CC1=O)OC(=O)CC

> <MMDid>
11028

> <Molecular_Formula>
C25H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.256275

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.5211  -24.0094    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.2712  -17.9384    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  9 24  1  6
  6 25  1  1
 14 26  1  6
 20 27  1  0
M  END
> <Source_Id>
C15291

> <Synonyms>
6alpha-Hydroxycortisol
 6alpha,11beta,17,21-Tetrahydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Hydroxycortisol

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1[C@@H](O)C[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
11029

> <Molecular_Formula>
C21H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.20424

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.5059  -20.0138    0.0000 C   0  0  1  0  0  0
   25.3119  -20.7129    0.0000 C   0  0  1  0  0  0
   26.5119  -18.6343    0.0000 C   0  0  1  0  0  0
   28.8934  -20.0262    0.0000 C   0  0
   24.1244  -20.0262    0.0000 C   0  0  1  0  0  0
   25.3366  -22.1233    0.0000 C   0  0
   27.7057  -17.9479    0.0000 C   0  0  2  0  0  0
   25.3058  -17.9539    0.0000 C   0  0
   26.5386  -17.1684    0.0000 C   0  0
   28.8997  -18.6467    0.0000 C   0  0
   22.9429  -20.7190    0.0000 C   0  0  2  0  0  0
   24.1490  -18.4489    0.0000 C   0  0
   24.1367  -22.7604    0.0000 C   0  0
   27.7120  -16.5994    0.0000 C   0  0  1  0  0  0
   22.9429  -22.0798    0.0000 C   0  0  1  0  0  0
   21.7676  -20.0449    0.0000 C   0  0
   22.9323  -19.0969    0.0000 C   0  0
   28.8811  -15.9312    0.0000 C   0  0
   26.1883  -15.8967    0.0000 C   0  0
   20.5985  -20.7190    0.0000 C   0  0
   30.0441  -16.6118    0.0000 C   0  0
   20.5985  -22.0798    0.0000 C   0  0
   31.2070  -15.9436    0.0000 C   0  0
   32.3698  -16.6179    0.0000 C   0  0
   33.5390  -15.9498    0.0000 C   0  0
   32.3698  -17.9663    0.0000 C   0  0
   19.3729  -20.0108    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 16 20  1  0
 18 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  7 10  1  1
  8 12  1  0
 15 13  1  1
 20 22  1  0
 22 15  1  0
 20 27  2  0
M  END
> <Source_Id>
C15292

> <Synonyms>
A-Nor-5alpha-cholestan-2-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
A-Nor-5alpha-cholestan-2-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11030

> <Molecular_Formula>
C26H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.339215

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
M  END
> <Source_Id>
C15293

> <Synonyms>
17beta-Hydroxyandrosta-4,9(11)-dien-3-one
 9(11)-Dehydrotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxyandrosta-4,9(11)-dien-3-one

> <Canonical_Smiles>
C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11031

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910582D

 35 40  0  0  1  0            999 V2000
   26.5059  -20.0138    0.0000 C   0  0  1  0  0  0
   25.3119  -20.7129    0.0000 C   0  0  1  0  0  0
   26.5119  -18.6343    0.0000 C   0  0  1  0  0  0
   28.8934  -20.0262    0.0000 C   0  0
   24.1244  -20.0262    0.0000 C   0  0  1  0  0  0
   25.3366  -22.1233    0.0000 C   0  0
   27.7057  -17.9479    0.0000 C   0  0  2  0  0  0
   25.3058  -17.9539    0.0000 C   0  0
   26.5386  -17.1684    0.0000 C   0  0
   28.8997  -18.6467    0.0000 C   0  0
   22.9429  -20.7190    0.0000 C   0  0  2  0  0  0
   24.1490  -18.4489    0.0000 C   0  0
   24.1367  -22.7604    0.0000 C   0  0
   27.7120  -16.5994    0.0000 C   0  0  1  0  0  0
   22.9429  -22.0798    0.0000 C   0  0  1  0  0  0
   21.7676  -20.0449    0.0000 C   0  0
   22.9323  -19.0969    0.0000 C   0  0
   28.8811  -15.9312    0.0000 C   0  0
   26.1883  -15.8967    0.0000 C   0  0
   21.7676  -22.7665    0.0000 C   0  0
   20.5985  -20.7190    0.0000 C   0  0
   30.0441  -16.6118    0.0000 C   0  0
   20.5985  -22.0798    0.0000 C   0  0
   31.2070  -15.9436    0.0000 C   0  0
   32.3698  -16.6179    0.0000 C   0  0
   33.5390  -15.9498    0.0000 C   0  0
   32.3698  -17.9663    0.0000 C   0  0
   18.1737  -20.7190    0.0000 C   0  0
   18.1737  -22.0798    0.0000 C   0  0
   19.3861  -22.7798    0.0000 N   0  0
   16.9612  -20.0190    0.0000 C   0  0
   15.7488  -20.7190    0.0000 C   0  0
   15.7488  -22.0798    0.0000 C   0  0
   16.9612  -22.7798    0.0000 C   0  0
   19.3862  -24.1500    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  2  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 23 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 30 35  1  0
M  END
> <Source_Id>
C15294

> <Synonyms>
N-Methylindolo[3,2-b]-5alpha-cholest-2-ene
 1'-Methyl-1'H-5alpha-cholest-2-eno[3,2-b]indole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylindolo[3,2-b]-5alpha-cholest-2-ene

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5c(C[C@]4(C)[C@H]3CC[C@]12C)c6ccccc6n5C

> <MMDid>
11032

> <Molecular_Formula>
C34H51N

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.402149

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   31.8112  -17.3755    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1039    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 10 19  2  0
  8 20  1  1
 18 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15295

> <Synonyms>
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one
 16-Oxoestradiol 3-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC(=O)[C@@H]4O)[C@@H]3CCc2c1

> <MMDid>
11033

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   22.2493  -18.6319    0.0000 C   0  0
   22.2493  -20.0322    0.0000 C   0  0
   23.4658  -20.7358    0.0000 C   0  0
   24.6749  -20.0322    0.0000 C   0  0
   24.6749  -18.6319    0.0000 C   0  0
   23.4658  -17.9355    0.0000 C   0  0
   25.8891  -20.7348    0.0000 C   0  0
   27.1020  -20.0303    0.0000 C   0  0
   28.3160  -20.7331    0.0000 C   0  0
   28.3150  -22.1284    0.0000 C   0  0
   29.5290  -22.8241    0.0000 C   0  0
   30.7350  -22.1265    0.0000 C   0  0
   30.7340  -20.7265    0.0000 C   0  0
   29.5270  -20.0237    0.0000 C   0  0
   21.0411  -17.9314    0.0000 N   0  3
   31.9414  -22.8218    0.0000 N   0  3
   33.1379  -22.1296    0.0000 O   0  5
   31.9425  -24.2198    0.0000 O   0  0
   19.8541  -18.6139    0.0000 O   0  5
   21.0434  -16.5203    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  1 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 15 20  2  0
M  CHG  4  15   1  16   1  17  -1  19  -1
M  END
> <Source_Id>
C15296

> <Synonyms>
4,4'-Dinitrostilbene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Dinitrostilbene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1

> <MMDid>
11034

> <Molecular_Formula>
C14H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.064058

$$$$

  SciTegic01210910582D

 22 23  0  0  0  0            999 V2000
   13.4400  -17.2200    0.0000 C   0  0
   13.4400  -18.6200    0.0000 C   0  0
   14.6524  -19.3200    0.0000 C   0  0
   15.8649  -18.6200    0.0000 C   0  0
   15.8649  -17.2200    0.0000 C   0  0
   14.6524  -16.5200    0.0000 C   0  0
   17.0960  -16.5090    0.0000 O   0  0
   18.3012  -17.2047    0.0000 C   0  0
   18.3016  -18.6196    0.0000 C   0  0
   19.5142  -19.3193    0.0000 C   0  0
   20.7265  -18.6189    0.0000 C   0  0
   20.7260  -17.2039    0.0000 C   0  0
   19.5134  -16.5043    0.0000 C   0  0
   21.9268  -16.5103    0.0000 N   0  3
   23.1308  -17.2052    0.0000 O   0  5
   21.9264  -15.1201    0.0000 O   0  0
   14.6524  -15.1202    0.0000 N   0  3
   12.2276  -19.3200    0.0000 N   0  3
   13.4232  -14.4103    0.0000 O   0  0
   15.8480  -14.4298    0.0000 O   0  5
   11.0321  -18.6296    0.0000 O   0  5
   12.2275  -20.7198    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  1  0
  2 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
M  CHG  6  14   1  15  -1  17   1  18   1  20  -1  21  -1
M  END
> <Source_Id>
C15297

> <Synonyms>
2,4-Dinitro-1-(3-nitrophenoxy)benzene
 2,4-Dinitro-3'-nitrodiphenyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dinitro-1-(3-nitrophenoxy)benzene

> <Canonical_Smiles>
[O-][N+](=O)c1cccc(Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c1

> <MMDid>
11035

> <Molecular_Formula>
C12H7N3O7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.028402

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
M  END
> <Source_Id>
C15298

> <Synonyms>
5alpha-Androstan-2-en-17beta-ol
 17beta-Hydroxy-5alpha-androst-2-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstan-2-en-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11036

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0  1  0  0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   27.8689  -22.7029    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  4 24  1  6
M  END
> <Source_Id>
C15299

> <Synonyms>
7alpha-Methyl-4-pregnene-3,20-dione
 7alpha-Methylprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha-Methyl-4-pregnene-3,20-dione

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@H]13

> <MMDid>
11037

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   14.6300  -16.4500    0.0000 C   0  0
   14.6300  -17.8500    0.0000 C   0  0
   15.8424  -18.5500    0.0000 C   0  0
   17.0549  -17.8500    0.0000 C   0  0
   17.0549  -16.4500    0.0000 C   0  0
   15.8424  -15.7500    0.0000 C   0  0
   19.4797  -17.8500    0.0000 C   0  0
   19.4797  -16.4500    0.0000 C   0  0
   18.2673  -15.7500    0.0000 O   0  0
   20.4597  -18.8301    0.0000 O   0  0
   20.6921  -17.1500    0.0000 C   0  0
   21.9046  -16.4500    0.0000 C   0  0
   21.9046  -15.0500    0.0000 C   0  0
   20.6921  -14.3500    0.0000 C   0  0
   19.4797  -15.0500    0.0000 C   0  0
   18.2673  -14.3500    0.0000 S   0  0
   18.2673  -12.9500    0.0000 C   0  0
   21.9046  -17.8500    0.0000 C   0  0
   23.1211  -14.3476    0.0000 O   0  0
   15.8424  -19.9498    0.0000 O   0  0
   13.4176  -15.7500    0.0000 O   0  0
   15.8424  -14.3502    0.0000 Cl  0  0
   12.2221  -16.4404    0.0000 C   0  0
   17.0548  -20.6498    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 13 19  2  0
  3 20  1  0
  1 21  1  0
  6 22  1  0
 21 23  1  0
 20 24  1  0
M  END
> <Source_Id>
C15300

> <Synonyms>
Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'- methyl-2'-(methylthio)-3,4'-dione

> <Canonical_Smiles>
COc1cc(OC)c2C(=O)C3(Oc2c1Cl)C(C)CC(=O)C=C3SC

> <MMDid>
11038

> <Molecular_Formula>
C17H17ClO5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.04852371

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0  2  0  0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0439  -20.0264    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
  6 23  2  0
 18 24  2  0
 17 25  1  6
M  END
> <Source_Id>
C15301

> <Synonyms>
2alpha-Methylpregn-4-ene-3,11,20-trione
 2alpha-Methyl-11-oxoprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Methylpregn-4-ene-3,11,20-trione

> <Canonical_Smiles>
C[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)CC3=O

> <MMDid>
11039

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0  2  0  0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.2712  -17.9384    0.0000 O   0  0
   21.0439  -20.0264    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  6 28  1  1
 14 29  1  6
 17 30  1  6
M  END
> <Source_Id>
C15302

> <Synonyms>
11beta,17,21-Trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate
 17-Hydroxy-2alpha-methylcorticosterone 21-acetate
 2alpha-Methylcortisol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17,21-Trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate

> <Canonical_Smiles>
C[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)COC(=O)C)[C@@H]3CCC2=CC1=O

> <MMDid>
11040

> <Molecular_Formula>
C24H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.23554

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.6698  -21.4547    0.0000 C   0  0  2  0  0  0
   26.4893  -20.7844    0.0000 C   0  0  1  0  0  0
   28.8382  -20.7721    0.0000 C   0  0  1  0  0  0
   27.6452  -22.7951    0.0000 C   0  0
   25.3334  -21.4670    0.0000 C   0  0  2  0  0  0
   26.4831  -19.4316    0.0000 C   0  0  2  0  0  0
   28.8382  -19.4194    0.0000 C   0  0  2  0  0  0
   31.1871  -20.7783    0.0000 C   0  0
   26.5017  -23.4714    0.0000 C   0  0
   25.3334  -22.8074    0.0000 C   0  0
   24.1713  -20.8030    0.0000 C   0  0
   25.3148  -19.9113    0.0000 C   0  0
   27.6575  -18.7493    0.0000 C   0  0
   30.0248  -18.7430    0.0000 C   0  0
   31.1931  -19.4256    0.0000 C   0  0
   24.1713  -23.4838    0.0000 C   0  0
   23.0276  -21.4670    0.0000 C   0  0
   30.0248  -17.4149    0.0000 C   0  0
   23.0276  -22.8074    0.0000 C   0  0
   28.8382  -18.2376    0.0000 C   0  0
   21.7379  -23.5433    0.0000 O   0  0
   25.1988  -18.6965    0.0000 O   0  0
   28.7266  -16.6589    0.0000 C   0  0
   27.4767  -17.3746    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
 14 18  2  0
 16 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 20  1  1
 19 21  2  0
  6 22  1  1
 18 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C15303

> <Synonyms>
(Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC/C/2=C/CO

> <MMDid>
11041

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
   23.5022  -17.4920    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  2  0
 19 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 12 25  1  0
M  END
> <Source_Id>
C15304

> <Synonyms>
3beta,19-Dihydroxyandrost-5-en-17-one 3-acetate
 3beta-Acetoxy-19-hydroxyandrost-5-en-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,19-Dihydroxyandrost-5-en-17-one 3-acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(CO)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1

> <MMDid>
11042

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 Cl  0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.3189  -18.1608    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  6 29  1  1
 14 30  1  6
M  END
> <Source_Id>
C15305

> <Synonyms>
9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate
 9-Chloro-17-hydroxycorticosterone 21-acetate
 9alpha-Chlorocortisol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C

> <MMDid>
11043

> <Molecular_Formula>
C23H31ClO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.18091771

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  1  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  6
 14 22  1  1
M  END
> <Source_Id>
C15306

> <Synonyms>
11alpha,17beta-Dihydroxyandrost-4-en-3-one
 11alpha-Hydroxytestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,17beta-Dihydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11044

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0  1  0  0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   28.2341  -21.9071    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  4 22  1  6
M  END
> <Source_Id>
C15307

> <Synonyms>
17beta-Hydroxy-7alpha-methylandrost-1,4-diene-3-one
 1-Dehydro-7alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-7alpha-methylandrost-1,4-diene-3-one

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13

> <MMDid>
11045

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1039    0.0000 O   0  0
   23.4872  -17.9905    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  2  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 18 20  1  0
 15 21  1  0
M  END
> <Source_Id>
C15308

> <Synonyms>
3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one
 1-Methyl-6-dehydroestrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one

> <Canonical_Smiles>
Cc1cc(O)cc2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4=O)c12

> <MMDid>
11046

> <Molecular_Formula>
C19H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.16198

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.0613  -17.7408    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 14 26  1  6
 20 26  1  0
M  END
> <Source_Id>
C15309

> <Synonyms>
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione
 17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]25OCC5=O

> <MMDid>
11047

> <Molecular_Formula>
C21H27FO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1893382

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   30.1313  -17.4608    0.0000 O   0  0
   31.3071  -18.1392    0.0000 C   0  0
   32.5104  -17.4440    0.0000 C   0  0
   31.3073  -19.5299    0.0000 O   0  0
   25.5912  -24.0094    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 14 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
  9 28  1  6
M  END
> <Source_Id>
C15310

> <Synonyms>
6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C

> <MMDid>
11048

> <Molecular_Formula>
C23H31FO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.2206382

$$$$

  SciTegic01210910582D

 13 11  0  0  0  0            999 V2000
   12.8800  -12.4946    0.0000 N   0  0
   11.6692  -11.7962    0.0000 C   0  0
   14.0908  -11.7962    0.0000 C   0  0
   12.8800  -13.8976    0.0000 C   0  0
   10.4526  -12.4946    0.0000 C   0  0
   15.3074  -12.4946    0.0000 C   0  0
    9.2417  -11.7962    0.0000 Cl  0  0
   16.5183  -11.7962    0.0000 Cl  0  0
   11.6536  -14.6053    0.0000 C   0  0
   14.1063  -14.6054    0.0000 C   0  0
   15.3326  -13.8967    0.0000 O   0  0
   14.1061  -16.0296    0.0000 O   0  0
   14.0700   -9.8000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C15311

> <Synonyms>
N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride

> <Canonical_Smiles>
Cl.CC(N(CCCl)CCCl)C(=O)O

> <MMDid>
11049

> <Molecular_Formula>
C7H14Cl3NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.00901213

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
M  END
> <Source_Id>
C15312

> <Synonyms>
9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione
 11beta-Hydroxy-9alpha-fluoroprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
11050

> <Molecular_Formula>
C21H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.2100732

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   25.8755  -23.4498    0.0000 O   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   30.5780  -15.2605    0.0000 C   0  0
   31.7992  -15.9656    0.0000 C   0  0
   19.9189  -21.4352    0.0000 C   0  0
   18.7443  -22.1315    0.0000 C   0  0
   19.9724  -20.0208    0.0000 O   0  0
   30.5781  -13.8601    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 13 19  2  0
 18 20  1  0
  8 21  1  1
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  2  0
M  END
> <Source_Id>
C15313

> <Synonyms>
3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one
 3,17beta-Dihydroxyestra-1,3,5(10)-trien-6-one diacetate
 6-Oxo-17beta-estradiol diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=O)c4cc(OC(=O)C)ccc4[C@H]3CC[C@]12C

> <MMDid>
11051

> <Molecular_Formula>
C22H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.178025

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.6530  -20.3388    0.0000 C   0  0  2  0  0  0
   26.4695  -19.6800    0.0000 C   0  0  1  0  0  0
   28.8074  -19.6683    0.0000 C   0  0  1  0  0  0
   27.6588  -21.6914    0.0000 C   0  0
   25.3093  -20.3562    0.0000 C   0  0  2  0  0  0
   26.4638  -18.3333    0.0000 C   0  0  2  0  0  0
   28.8657  -18.3274    0.0000 C   0  0  2  0  0  0
   31.1685  -19.6683    0.0000 C   0  0
   26.4869  -22.3851    0.0000 C   0  0
   25.3268  -21.7088    0.0000 C   0  0
   24.1432  -19.6916    0.0000 C   0  0
   25.3034  -19.0153    0.0000 C   0  0
   27.6297  -17.6570    0.0000 C   0  0
   29.9733  -17.6337    0.0000 C   0  0  2  0  0  0
   28.8540  -16.9165    0.0000 C   0  0
   31.1511  -18.3157    0.0000 C   0  0
   24.1549  -22.3967    0.0000 C   0  0
   22.9715  -20.3679    0.0000 C   0  0
   29.9676  -16.2228    0.0000 O   0  0
   22.9774  -21.7205    0.0000 C   0  0
   21.7706  -22.4201    0.0000 O   0  0
   25.2492  -17.6372    0.0000 O   0  0
   31.1801  -15.5228    0.0000 C   0  0
   32.3769  -16.2143    0.0000 C   0  0
   31.1799  -14.1403    0.0000 O   0  0
   33.6025  -15.5066    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
  6 22  1  1
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15314

> <Synonyms>
11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate
 11beta-Hydroxytestosterone 17-propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
11052

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   23.4873  -17.9905    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  1
 15 21  1  0
M  END
> <Source_Id>
C15315

> <Synonyms>
1-Methylestra-1,3,5(10)-triene-3,17beta-diol
 1-Methylestradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methylestra-1,3,5(10)-triene-3,17beta-diol

> <Canonical_Smiles>
Cc1cc(O)cc2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c12

> <MMDid>
11053

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.2026  -19.0845    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 18 21  1  6
M  END
> <Source_Id>
C15316

> <Synonyms>
5alpha-Androstane-2alpha-methyl-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstane-2alpha-methyl-17beta-ol

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1

> <MMDid>
11054

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  2  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3454  -18.1167    0.0000 O   0  0
   31.2351  -18.1175    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 15 26  1  6
M  END
> <Source_Id>
C15317

> <Synonyms>
9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)C

> <MMDid>
11055

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4321  -19.8026    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  3 20  1  1
  8 20  1  0
 19 21  2  0
 14 22  1  1
M  END
> <Source_Id>
C15318

> <Synonyms>
17abeta-Hydroxy-D-homoandrost-4-en-3-one
 D-Homotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17abeta-Hydroxy-D-homoandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC[C@@H]2O

> <MMDid>
11056

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   25.5211  -24.0094    0.0000 C   0  0
   30.3189  -18.1608    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 20 26  1  0
  9 27  1  6
 14 28  1  6
M  END
> <Source_Id>
C15319

> <Synonyms>
9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4- diene-3,20-dione
 9alpha-Fluoro-6alpha-methylprednisolone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4- diene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
11057

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 F   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.3189  -18.1608    0.0000 O   0  0
   25.5211  -24.0094    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
  6 25  1  1
 14 26  1  6
  9 27  1  6
M  END
> <Source_Id>
C15320

> <Synonyms>
21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione
 21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
11058

> <Molecular_Formula>
C22H31FO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.2206382

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0  1  0  0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   25.8721  -23.1697    0.0000 F   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9800    0.0000 C   0  0
   31.8091  -15.6684    0.0000 C   0  0
   30.6173  -13.5803    0.0000 O   0  0
   32.9947  -14.9840    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  9 21  1  6
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15321

> <Synonyms>
6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
 6alpha-Fluorotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11059

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 26 30  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0  1  0  0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.2079  -20.4950    0.0000 C   0  0
   20.2054  -19.5850    0.0000 F   0  0
   20.2179  -21.4849    0.0000 F   0  0
   30.6171  -14.9800    0.0000 C   0  0
   31.8091  -15.6684    0.0000 C   0  0
   30.6172  -13.5803    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 18 21  1  6
 19 21  1  6
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C15322

> <Synonyms>
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)C5(F)F

> <MMDid>
11060

> <Molecular_Formula>
C22H32F2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.2370364

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1040    0.0000 O   0  0
   23.4873  -17.9905    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 18 20  1  0
 15 21  1  0
M  END
> <Source_Id>
C15323

> <Synonyms>
3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-one
 1-Methylestrone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-one

> <Canonical_Smiles>
Cc1cc(O)cc2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CCC4=O)c12

> <MMDid>
11061

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C15324

> <Synonyms>
Androst-4-ene-3beta,17beta-diol diacetate
 3beta,17beta-Diacetoxyandrost-4-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androst-4-ene-3beta,17beta-diol diacetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCC2=C1)OC(=O)C

> <MMDid>
11062

> <Molecular_Formula>
C23H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.24571

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   28.8191  -19.5730    0.0000 C   0  0  1  0  0  0
   27.6649  -20.2360    0.0000 C   0  0
   28.8247  -18.2474    0.0000 C   0  0  2  0  0  0
   31.2494  -19.6015    0.0000 C   0  0
   26.5163  -19.5558    0.0000 C   0  0
   27.6649  -21.5671    0.0000 C   0  0
   27.6878  -17.5730    0.0000 C   0  0
   29.9847  -17.5958    0.0000 C   0  0
   28.8191  -16.7791    0.0000 C   0  0
   31.1979  -18.2758    0.0000 C   0  0
   25.3563  -20.2245    0.0000 C   0  0
   26.5269  -18.2300    0.0000 C   0  0
   26.5048  -22.2243    0.0000 N   0  0
   25.3508  -21.5557    0.0000 C   0  0
   24.2022  -19.5558    0.0000 C   0  0
   24.2022  -22.2186    0.0000 C   0  0
   22.9845  -20.2245    0.0000 C   0  0
   22.9775  -21.5557    0.0000 C   0  0
   21.7508  -22.3267    0.0000 O   0  0
   29.9852  -16.3337    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
  8 20  2  0
M  END
> <Source_Id>
C15325

> <Synonyms>
6-Azaequilenin
 3-Hydroxy-6-azaestra-1,3,5(10),6,8-pentaen-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Azaequilenin

> <Canonical_Smiles>
C[C@]12CCc3c(cnc4cc(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
11063

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0  1  0  0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0  2  0  0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   29.4356  -15.9605    0.0000 O   0  0
   21.1096  -19.3339    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  1  1
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 17 21  1  6
M  END
> <Source_Id>
C15326

> <Synonyms>
17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]4(C)[C@@H](O)CC[C@@H]34)CC1=O

> <MMDid>
11064

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.4650  -20.0436    0.0000 C   0  0  1  0  0  0
   27.6388  -20.7269    0.0000 C   0  0  2  0  0  0
   25.2854  -20.7327    0.0000 C   0  0  2  0  0  0
   26.4533  -18.6771    0.0000 C   0  0
   28.8302  -20.0319    0.0000 C   0  0  1  0  0  0
   27.6213  -22.1284    0.0000 C   0  0
   25.2854  -22.0875    0.0000 C   0  0
   24.1173  -20.0612    0.0000 C   0  0
   25.2737  -19.3254    0.0000 C   0  0
   27.6330  -17.9822    0.0000 C   0  0
   28.8360  -18.6597    0.0000 C   0  0  2  0  0  0
   31.1953  -20.0436    0.0000 C   0  0
   26.4709  -22.7592    0.0000 C   0  0  1  0  0  0
   24.1173  -22.7650    0.0000 C   0  0
   22.9494  -20.7327    0.0000 C   0  0
   30.0274  -17.9763    0.0000 C   0  0  2  0  0  0
   28.8243  -17.2581    0.0000 C   0  0
   31.2012  -18.6713    0.0000 C   0  0
   22.9494  -22.0875    0.0000 C   0  0
   30.0332  -16.6448    0.0000 C   0  0
   21.7990  -22.7475    0.0000 O   0  0
   28.8185  -15.9323    0.0000 O   0  0
   31.2421  -15.9382    0.0000 C   0  0
   26.4612  -24.1500    0.0000 F   0  0
   25.2455  -17.9936    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  2  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 16 20  1  1
 19 21  2  0
 20 22  2  0
 20 23  1  0
  7 13  1  0
 10 11  1  0
 15 19  1  0
 16 18  1  0
 13 24  1  6
  4 25  2  0
M  END
> <Source_Id>
C15327

> <Synonyms>
6alpha-Fluoropregn-4-ene-3,11,20-trione
 6alpha-Fluoro-11-oxoprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoropregn-4-ene-3,11,20-trione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
11065

> <Molecular_Formula>
C21H27FO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.1944232

$$$$

  SciTegic01210910582D

 34 36  0  0  0  0            999 V2000
    9.6600  -11.9700    0.0000 C   0  0
    9.6600  -13.3700    0.0000 C   0  0
   10.8724  -14.0700    0.0000 C   0  0
   12.0849  -13.3700    0.0000 C   0  0
   12.0849  -11.9700    0.0000 C   0  0
   10.8724  -11.2700    0.0000 C   0  0
   13.4164  -13.8026    0.0000 C   0  0
   14.2393  -12.6700    0.0000 C   0  0
   13.4164  -11.5374    0.0000 C   0  0
   15.6100  -12.6700    0.0000 C   0  0
   13.8475  -15.1294    0.0000 C   0  0
   16.3100  -13.8824    0.0000 C   0  0
   17.7100  -13.8824    0.0000 C   0  0
   18.4100  -12.6700    0.0000 C   0  0
   17.7100  -11.4576    0.0000 C   0  0
   16.3100  -11.4576    0.0000 C   0  0
   12.9211  -16.1585    0.0000 C   0  0
   13.3538  -17.4899    0.0000 C   0  0
   14.7233  -17.7809    0.0000 C   0  0
   15.6497  -16.7518    0.0000 C   0  0
   15.2170  -15.4203    0.0000 C   0  0
   19.8100  -12.6700    0.0000 O   0  0
   20.5100  -13.8824    0.0000 C   0  0
   15.1534  -19.1046    0.0000 O   0  0
   16.4918  -19.3893    0.0000 C   0  0
   16.9270  -20.7295    0.0000 C   0  0
   18.3068  -21.0232    0.0000 N   0  0
   19.2701  -19.9536    0.0000 C   0  0
   18.7356  -22.3429    0.0000 C   0  0
   20.6195  -20.2406    0.0000 C   0  0
    8.4476  -11.2700    0.0000 O   0  0
    7.2521  -11.9604    0.0000 C   0  0
   17.8163  -23.3641    0.0000 C   0  0
   14.0000  -21.5600    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
  7 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 21  1  0
 14 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  1 31  1  0
 31 32  1  0
 29 33  1  0
M  END
> <Source_Id>
C15328

> <Synonyms>
N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride

> <Canonical_Smiles>
Cl.CCN(CC)CCOc1ccc(cc1)C2=C(Cc3cc(OC)ccc23)c4ccc(OC)cc4

> <MMDid>
11066

> <Molecular_Formula>
C29H34ClNO3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.22272171

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 F   0  0
   24.3453  -18.1167    0.0000 O   0  0
   30.3189  -18.1608    0.0000 O   0  0
   25.5211  -24.0094    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
  6 25  1  1
 14 26  1  6
  9 27  1  6
M  END
> <Source_Id>
C15329

> <Synonyms>
21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20- dione

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
11067

> <Molecular_Formula>
C22H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.2049882

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  1
M  END
> <Source_Id>
C15330

> <Synonyms>
3beta-Fluoro-5alpha-androstan-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Fluoro-5alpha-androstan-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11068

> <Molecular_Formula>
C19H31FO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.2358932

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.6530  -20.3388    0.0000 C   0  0  2  0  0  0
   26.4695  -19.6800    0.0000 C   0  0  1  0  0  0
   28.8074  -19.6683    0.0000 C   0  0  1  0  0  0
   27.6588  -21.6914    0.0000 C   0  0
   25.3093  -20.3562    0.0000 C   0  0  2  0  0  0
   26.4638  -18.3333    0.0000 C   0  0
   28.8657  -18.3274    0.0000 C   0  0  2  0  0  0
   31.1685  -19.6683    0.0000 C   0  0
   26.4869  -22.3851    0.0000 C   0  0  2  0  0  0
   25.3268  -21.7088    0.0000 C   0  0  1  0  0  0
   24.1432  -19.6916    0.0000 C   0  0
   25.3034  -19.0153    0.0000 C   0  0
   27.6297  -17.6570    0.0000 C   0  0
   29.9733  -17.6337    0.0000 C   0  0  2  0  0  0
   28.8540  -16.9165    0.0000 C   0  0
   31.1511  -18.3157    0.0000 C   0  0
   24.1549  -22.3967    0.0000 C   0  0
   22.9715  -20.3679    0.0000 C   0  0
   29.9676  -16.2228    0.0000 O   0  0
   22.9774  -21.7205    0.0000 C   0  0
   21.7706  -22.4201    0.0000 O   0  0
   26.4919  -23.7996    0.0000 C   0  0
   31.1800  -15.5228    0.0000 C   0  0
   32.3769  -16.2143    0.0000 C   0  0
   31.1798  -14.1403    0.0000 O   0  0
   33.6026  -15.5067    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
  9 22  1  1
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15331

> <Synonyms>
17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate
 4,5alpha-Dihydro-6beta-methyltestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11069

> <Molecular_Formula>
C23H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.266445

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   28.2341  -21.9071    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  4 20  2  0
 14 21  2  0
 19 22  1  1
M  END
> <Source_Id>
C15332

> <Synonyms>
3beta-Hydroxy-5alpha-androstane-7,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-5alpha-androstane-7,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC(=O)[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
11070

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  1  0  0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   24.3453  -18.1167    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
   18.6640  -22.6738    0.0000 C   0  0
   19.8536  -20.5802    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  0
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  2  0
 17 19  1  0
  7 21  1  1
  6 22  2  0
 18 23  2  0
 19 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C15333

> <Synonyms>
3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC=C(C(=O)C)[C@@]4(C)CC(=O)[C@H]23)C1

> <MMDid>
11071

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   22.8618  -23.0174    0.0000 C   0  0
   24.2618  -23.0174    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 17 22  1  0
 17 23  1  0
M  END
> <Source_Id>
C15334

> <Synonyms>
17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C(C)(C)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11072

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   31.7900  -17.0590    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 16 20  2  0
 19 21  1  1
M  END
> <Source_Id>
C15335

> <Synonyms>
3beta-Hydroxy-5-androsten-16-one
 5-Androsten-3beta-ol-16-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-5-androsten-16-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=O)C2

> <MMDid>
11073

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.4375  -19.6613    0.0000 C   0  0  1  0  0  0
   25.2633  -20.3389    0.0000 C   0  0  1  0  0  0
   26.4375  -18.3060    0.0000 C   0  0  1  0  0  0
   28.7859  -19.6613    0.0000 C   0  0
   24.0949  -19.6613    0.0000 C   0  0  1  0  0  0
   25.2574  -21.6942    0.0000 C   0  0
   27.6234  -17.6283    0.0000 C   0  0  2  0  0  0
   25.2633  -17.6283    0.0000 C   0  0
   26.4316  -16.9507    0.0000 C   0  0
   28.7859  -18.3060    0.0000 C   0  0
   22.9090  -20.3389    0.0000 C   0  0  2  0  0  0
   24.0949  -18.3060    0.0000 C   0  0
   24.0949  -22.3718    0.0000 C   0  0
   27.6234  -16.2730    0.0000 C   0  0  1  0  0  0
   22.9090  -21.6942    0.0000 C   0  0  1  0  0  0
   21.7407  -19.6613    0.0000 C   0  0
   22.8973  -18.9836    0.0000 C   0  0
   28.8210  -15.5837    0.0000 C   0  0
   26.4199  -15.5779    0.0000 C   0  0
   21.7407  -22.3718    0.0000 N   0  0
   20.5666  -20.3389    0.0000 C   0  0
   30.0186  -16.2788    0.0000 C   0  0
   20.5666  -21.6942    0.0000 C   0  0  2  0  0  0
   31.2161  -15.5837    0.0000 C   0  0
   32.4195  -16.2788    0.0000 C   0  0
   33.6170  -15.5894    0.0000 C   0  0
   32.4137  -17.6634    0.0000 C   0  0
   19.3618  -22.3900    0.0000 C   0  0
   21.7417  -23.7997    0.0000 C   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 15 13  1  1
 21 23  1  0
  1  2  1  0
  1  3  1  0
 23 28  1  1
 20 29  1  0
M  END
> <Source_Id>
C15336

> <Synonyms>
3beta,4-Dimethyl-4-aza-5alpha-cholestane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,4-Dimethyl-4-aza-5alpha-cholestane

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11074

> <Molecular_Formula>
C28H51N

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.402149

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.4375  -19.6613    0.0000 C   0  0  1  0  0  0
   25.2633  -20.3389    0.0000 C   0  0  1  0  0  0
   26.4375  -18.3060    0.0000 C   0  0  1  0  0  0
   28.7859  -19.6613    0.0000 C   0  0
   24.0949  -19.6613    0.0000 C   0  0  1  0  0  0
   25.2574  -21.6942    0.0000 C   0  0
   27.6234  -17.6283    0.0000 C   0  0  2  0  0  0
   25.2633  -17.6283    0.0000 C   0  0
   26.4316  -16.9507    0.0000 C   0  0
   28.7859  -18.3060    0.0000 C   0  0
   22.9090  -20.3389    0.0000 C   0  0  2  0  0  0
   24.0949  -18.3060    0.0000 C   0  0
   24.0949  -22.3718    0.0000 C   0  0
   27.6234  -16.2730    0.0000 C   0  0  1  0  0  0
   22.9090  -21.6942    0.0000 C   0  0
   21.7407  -19.6613    0.0000 C   0  0
   22.8973  -18.9836    0.0000 C   0  0
   28.8210  -15.5837    0.0000 C   0  0
   26.4199  -15.5779    0.0000 C   0  0
   21.7407  -22.3718    0.0000 C   0  0
   20.5666  -20.3389    0.0000 C   0  0
   30.0186  -16.2788    0.0000 C   0  0
   20.5666  -21.6942    0.0000 C   0  0  2  0  0  0
   31.2161  -15.5837    0.0000 C   0  0
   32.4195  -16.2788    0.0000 C   0  0
   33.6170  -15.5894    0.0000 C   0  0
   32.4137  -17.6634    0.0000 C   0  0
   19.3618  -22.3900    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  2  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
  1  2  1  0
  1  3  1  0
 23 28  1  1
M  END
> <Source_Id>
C15337

> <Synonyms>
3beta-Hydroxycholest-4-ene
 Allocholesterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxycholest-4-ene

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11075

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   25.8755  -20.4324    0.0000 F   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  1  1
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C15338

> <Synonyms>
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha- androstan-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
11076

> <Molecular_Formula>
C20H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.2257232

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.2026  -19.0845    0.0000 C   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 18 22  1  6
 14 23  1  6
M  END
> <Source_Id>
C15339

> <Synonyms>
17alpha,2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one
 2alpha,17-Dimethyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha,2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O

> <MMDid>
11077

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  1  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 F   0  0
   31.2426  -17.0098    0.0000 F   0  0
   30.0200  -14.9100    0.0000 F   0  0
   30.3189  -18.1608    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  6
 15 18  2  0
 17 19  2  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 17 21  1  0
 19 22  1  0
 19 23  1  0
 13 24  1  1
 18 25  1  0
 25 26  1  0
M  END
> <Source_Id>
C15340

> <Synonyms>
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20- tetraen-17-ol
 17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20- tetraen-17-ol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C(=C(F)F)F)[C@@H]3CCc2c1

> <MMDid>
11078

> <Molecular_Formula>
C21H25F3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.1806646

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   19.4542  -16.8175    0.0000 C   0  0
   19.4658  -15.4232    0.0000 C   0  0
   18.2408  -17.5116    0.0000 C   0  0
   20.6675  -17.5176    0.0000 C   0  0
   18.2525  -14.7175    0.0000 C   0  0
   20.6792  -14.7232    0.0000 C   0  0
   17.0333  -16.8116    0.0000 O   0  0
   21.8808  -16.8233    0.0000 O   0  0
   18.2525  -13.3117    0.0000 C   0  0
   20.6850  -13.3174    0.0000 C   0  0
   15.8200  -17.5000    0.0000 C   0  0
   23.0943  -17.5233    0.0000 C   0  0
   19.4717  -12.6174    0.0000 C   0  0
   14.6124  -16.8059    0.0000 N   0  0
   15.8141  -18.9059    0.0000 O   0  0
   24.3018  -16.8292    0.0000 N   0  0
   23.0943  -18.9293    0.0000 O   0  0
   19.4517  -18.2000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  2  0
 10 13  1  0
  1 18  1  0
M  END
> <Source_Id>
C15341

> <Synonyms>
Fluorofelbamate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluorofelbamate

> <Canonical_Smiles>
NC(=O)OCC(F)(COC(=O)N)c1ccccc1

> <MMDid>
11079

> <Molecular_Formula>
C11H13FN2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.0859362

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.6530  -20.3388    0.0000 C   0  0  2  0  0  0
   26.4695  -19.6800    0.0000 C   0  0
   28.8074  -19.6683    0.0000 C   0  0  1  0  0  0
   27.6588  -21.6914    0.0000 C   0  0
   25.3093  -20.3562    0.0000 C   0  0  2  0  0  0
   26.4638  -18.3333    0.0000 C   0  0
   28.8657  -18.3274    0.0000 C   0  0  2  0  0  0
   31.1685  -19.6683    0.0000 C   0  0
   26.4869  -22.3851    0.0000 C   0  0
   25.3268  -21.7088    0.0000 C   0  0
   24.1432  -19.6916    0.0000 C   0  0
   25.3034  -19.0153    0.0000 C   0  0
   27.6297  -17.6570    0.0000 C   0  0
   29.9733  -17.6337    0.0000 C   0  0  2  0  0  0
   28.8540  -16.9165    0.0000 C   0  0
   31.1511  -18.3157    0.0000 C   0  0
   24.1549  -22.3967    0.0000 C   0  0
   22.9715  -20.3679    0.0000 C   0  0  2  0  0  0
   29.9676  -16.2228    0.0000 O   0  0
   22.9774  -21.7205    0.0000 C   0  0
   21.7706  -22.4201    0.0000 O   0  0
   21.7499  -19.6660    0.0000 C   0  0
   31.3256  -17.2713    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
 18 22  1  6
 14 23  1  6
M  END
> <Source_Id>
C15342

> <Synonyms>
17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one
 9(11)-Dehydro-2alpha,17-dimethyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC=C23

> <MMDid>
11080

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 39 41  0  0  0  0            999 V2000
   19.7400  -18.6200    0.0000 C   0  0
   19.7400  -20.0200    0.0000 C   0  0
   20.9524  -20.7200    0.0000 C   0  0
   22.1649  -20.0200    0.0000 C   0  0
   22.1649  -18.6200    0.0000 C   0  0
   20.9524  -17.9200    0.0000 C   0  0
   20.9524  -16.5202    0.0000 N   0  3
   19.7232  -15.8103    0.0000 O   0  0
   23.3960  -17.9090    0.0000 C   0  0
   18.5276  -20.7200    0.0000 C   0  0
   24.6012  -18.6047    0.0000 N   0  0
   23.3957  -16.6601    0.0000 O   0  0
   25.7835  -17.9219    0.0000 C   0  0
   26.9775  -18.6112    0.0000 C   0  0
   28.1899  -17.9112    0.0000 C   0  0
   28.1899  -16.5112    0.0000 C   0  0
   26.9960  -15.8219    0.0000 C   0  0
   25.7835  -16.5219    0.0000 C   0  0
   29.4134  -15.8046    0.0000 C   0  0
   30.6868  -16.3715    0.0000 N   0  0
   31.6194  -15.3356    0.0000 C   0  0
   30.9224  -14.1286    0.0000 C   0  0
   29.5591  -14.4184    0.0000 N   0  0
   17.3321  -20.0296    0.0000 N   0  0
   18.5275  -22.1198    0.0000 O   0  0
   16.1447  -20.7151    0.0000 C   0  0
   14.9535  -20.0271    0.0000 C   0  0
   13.7409  -20.7270    0.0000 C   0  0
   13.7408  -22.1270    0.0000 C   0  0
   14.9320  -22.8149    0.0000 C   0  0
   16.1445  -22.1151    0.0000 C   0  0
   12.5158  -22.8342    0.0000 C   0  0
   11.2436  -22.2676    0.0000 N   0  0
   10.3116  -23.3025    0.0000 C   0  0
   11.0079  -24.5087    0.0000 C   0  0
   12.3702  -24.2192    0.0000 N   0  0
   22.1481  -15.8298    0.0000 O   0  5
   23.1000  -22.9600    0.0000 Cl  0  0
   23.1000  -22.9600    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  2 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 23  2  0
 10 24  1  0
 10 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 36  2  0
  7 37  1  0
M  CHG  2   7   1  37  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  38  39
M  SPA   1  1  38
M  SMT   1 2
M  SDI   1  4   21.5600  -23.7300   21.5600  -22.1900
M  SDI   1  4   24.0800  -22.1900   24.0800  -23.7300
M  END
> <Source_Id>
C15343

> <Synonyms>
HR1917
 4',4''-Di-2-imidazolin-2-yl-2-nitroterephthalanilide dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HR1917

> <Canonical_Smiles>
Cl.Cl.[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)C3=NCCN3)C(=O)Nc4ccc(cc4)C5=NCCN5

> <MMDid>
11081

> <Molecular_Formula>
C26H25Cl2N7O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.13450842

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   21.2100  -16.4500    0.0000 C   0  0
   21.2100  -15.0500    0.0000 N   0  0
   22.4000  -14.3500    0.0000 C   0  0
   23.6600  -15.0500    0.0000 C   0  0
   23.6600  -16.4500    0.0000 C   0  0
   22.4000  -17.1500    0.0000 N   0  0
   24.9900  -14.6300    0.0000 C   0  0
   25.7600  -15.7500    0.0000 N   0  0
   24.9900  -16.8700    0.0000 N   0  0
   22.4000  -12.9500    0.0000 N   0  0
   23.5900  -12.2500    0.0000 C   0  0
   24.7800  -12.9500    0.0000 C   0  0
   25.9700  -12.2500    0.0000 C   0  0
   27.1600  -12.9500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source_Id>
C15344

> <Synonyms>
N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
 NSC4928

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <Canonical_Smiles>
CCCCNc1ncnc2[nH]ncc12

> <MMDid>
11082

> <Molecular_Formula>
C9H13N5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.117095

$$$$

  SciTegic01210910582D

 27 31  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   20.0036  -19.7401    0.0000 C   0  0
   18.7947  -19.0340    0.0000 C   0  0
   17.5788  -19.7280    0.0000 C   0  0
   17.5718  -21.1296    0.0000 C   0  0
   18.7807  -21.8356    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
M  END
> <Source_Id>
C15345

> <Synonyms>
3beta-[(Tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17beta-ol
 Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-[(Tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC5CCCCO5)[C@@H]1CC[C@@H]2O

> <MMDid>
11083

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C15346

> <Synonyms>
5alpha-Androstane-3beta,17beta-diol diacetate
 3beta,17beta-Diacetoxy-5alpha-androstane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstane-3beta,17beta-diol diacetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC(=O)C)[C@@]4(C)CC[C@H]23)C1

> <MMDid>
11084

> <Molecular_Formula>
C23H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.26136

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   24.7709  -20.3643    0.0000 N   0  0
   24.7709  -21.6874    0.0000 C   0  0
   25.9168  -22.3491    0.0000 N   0  0
   27.0628  -21.6874    0.0000 C   0  0
   27.0628  -20.3643    0.0000 C   0  0
   25.9168  -19.7026    0.0000 C   0  0
   29.3546  -21.6874    0.0000 N   0  0
   29.3546  -20.3643    0.0000 C   0  0
   28.2087  -19.7026    0.0000 N   0  0
   25.9168  -18.3796    0.0000 S   0  0
   24.7550  -17.7086    0.0000 C   0  0
   23.6171  -18.3656    0.0000 C   0  0
   24.7547  -16.2881    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source_Id>
C15347

> <Synonyms>
6-(Isopropylthio)purine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(Isopropylthio)purine

> <Canonical_Smiles>
CC(C)Sc1ncnc2nc[nH]c12

> <MMDid>
11085

> <Molecular_Formula>
C8H10N4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.062617

$$$$

  SciTegic01210910582D

 13 14  0  0  0  0            999 V2000
   24.7712  -20.3646    0.0000 N   0  0
   24.7712  -21.6877    0.0000 C   0  0
   25.9171  -22.3494    0.0000 N   0  0
   27.0632  -21.6877    0.0000 C   0  0
   27.0632  -20.3646    0.0000 C   0  0
   25.9171  -19.7029    0.0000 C   0  0
   29.3550  -21.6877    0.0000 N   0  0
   29.3550  -20.3646    0.0000 C   0  0
   28.2091  -19.7029    0.0000 N   0  0
   25.9175  -18.2701    0.0000 S   0  0
   24.6921  -17.5621    0.0000 C   0  0
   23.4896  -18.2561    0.0000 C   0  0
   22.3062  -17.5724    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
M  END
> <Source_Id>
C15348

> <Synonyms>
6-(Allylthio)purine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(Allylthio)purine

> <Canonical_Smiles>
C=CCSc1ncnc2nc[nH]c12

> <MMDid>
11086

> <Molecular_Formula>
C8H8N4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.046967

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.6530  -20.3388    0.0000 C   0  0  2  0  0  0
   26.4695  -19.6800    0.0000 C   0  0  1  0  0  0
   28.8074  -19.6683    0.0000 C   0  0  1  0  0  0
   27.6588  -21.6914    0.0000 C   0  0
   25.3093  -20.3562    0.0000 C   0  0  2  0  0  0
   26.4638  -18.3333    0.0000 C   0  0  2  0  0  0
   28.8657  -18.3274    0.0000 C   0  0  2  0  0  0
   31.1685  -19.6683    0.0000 C   0  0
   26.4869  -22.3851    0.0000 C   0  0
   25.3268  -21.7088    0.0000 C   0  0  1  0  0  0
   24.1432  -19.6916    0.0000 C   0  0
   25.3034  -19.0153    0.0000 C   0  0
   27.6297  -17.6570    0.0000 C   0  0
   29.9733  -17.6337    0.0000 C   0  0  2  0  0  0
   28.8540  -16.9165    0.0000 C   0  0
   31.1511  -18.3157    0.0000 C   0  0
   24.1549  -22.3967    0.0000 C   0  0
   22.9715  -20.3679    0.0000 C   0  0
   29.9676  -16.2228    0.0000 O   0  0
   22.9774  -21.7205    0.0000 C   0  0
   21.7706  -22.4201    0.0000 O   0  0
   25.2492  -17.6372    0.0000 O   0  0
   31.3256  -17.2713    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
  6 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15349

> <Synonyms>
11beta,17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one
 4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
11087

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0  2  0  0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   31.8113  -17.3756    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
   18.7443  -22.1315    0.0000 C   0  0
   19.9724  -20.0208    0.0000 O   0  0
   32.9843  -18.0738    0.0000 C   0  0
   34.2008  -17.3929    0.0000 C   0  0
   32.9658  -19.4600    0.0000 O   0  0
   17.5311  -21.4494    0.0000 C   0  0
   35.4103  -18.1130    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  6
 19 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 25 28  1  0
M  END
> <Source_Id>
C15350

> <Synonyms>
Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate

> <Canonical_Smiles>
CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]2(C)C1

> <MMDid>
11088

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0  1  0  0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 O   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4321  -19.8026    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   31.7900  -17.0590    0.0000 O   0  0
   28.2341  -21.9071    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  3 20  1  1
  8 20  1  0
 19 21  2  0
 16 22  2  0
  4 23  1  6
M  END
> <Source_Id>
C15351

> <Synonyms>
7alpha-Hydroxytestololactone
 7alpha-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7alpha-Hydroxytestololactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
11089

> <Molecular_Formula>
C19H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.18311

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   25.8721  -23.1697    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   24.6730  -23.8442    0.0000 Br  0  0
   27.0971  -23.8958    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  9 21  2  0
 14 22  1  1
 21 23  1  0
 21 24  1  0
M  END
> <Source_Id>
C15352

> <Synonyms>
6-(Dibromomethylene)-17beta-hydroxyandrost-4-en-3-one
 6-(Dibromomethylene)testosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(Dibromomethylene)-17beta-hydroxyandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC(=C(Br)Br)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11090

> <Molecular_Formula>
C20H26Br2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.0299552

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 14 22  1  6
M  END
> <Source_Id>
C15353

> <Synonyms>
17alpha-Methyl-17beta-hydroxyandrosta-4,6-dien-3-one
 17alpha-Methyl-6,7-dehydrotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Methyl-17beta-hydroxyandrosta-4,6-dien-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11091

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15354

> <Synonyms>
17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
11092

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  1  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  6 24  1  6
M  END
> <Source_Id>
C15355

> <Synonyms>
11alpha-Hydroxy-5beta-pregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha-Hydroxy-5beta-pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
11093

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 N   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  6 20  1  1
 14 21  1  1
M  END
> <Source_Id>
C15356

> <Synonyms>
17beta-Amino-5alpha-androstan-11beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Amino-5alpha-androstan-11beta-ol

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2N

> <MMDid>
11094

> <Molecular_Formula>
C19H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.256214

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   28.2029  -20.8974    0.0000 C   0  0  1  0  0  0
   27.0034  -21.5960    0.0000 C   0  0
   28.2086  -19.5116    0.0000 C   0  0  1  0  0  0
   30.6132  -20.9032    0.0000 C   0  0
   25.8098  -20.9091    0.0000 C   0  0  1  0  0  0
   26.9858  -23.0167    0.0000 C   0  0
   29.4139  -18.8130    0.0000 C   0  0  2  0  0  0
   26.9977  -18.8189    0.0000 C   0  0
   28.2029  -18.1492    0.0000 C   0  0
   30.6132  -19.5233    0.0000 C   0  0
   24.6162  -21.6077    0.0000 C   0  0  2  0  0  0
   25.7982  -19.5233    0.0000 C   0  0
   25.8157  -23.6572    0.0000 C   0  0
   29.4081  -17.4506    0.0000 C   0  0  1  0  0  0
   24.6162  -22.9759    0.0000 C   0  0
   23.4227  -20.9264    0.0000 C   0  0
   24.6046  -20.2453    0.0000 C   0  0
   30.5784  -16.7752    0.0000 C   0  0
   28.2261  -16.7811    0.0000 C   0  0
   23.4227  -23.6629    0.0000 C   0  0
   22.2583  -21.6077    0.0000 C   0  0
   31.7543  -17.4389    0.0000 C   0  0
   22.2583  -22.9759    0.0000 C   0  0
   32.9246  -16.7636    0.0000 C   0  0
   34.1008  -17.4332    0.0000 C   0  0
   35.2711  -16.7519    0.0000 C   0  0
   34.1066  -18.7897    0.0000 C   0  0
   28.2516  -23.7155    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  6 28  2  0
M  END
> <Source_Id>
C15357

> <Synonyms>
Cholesta-3,5-dien-7-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cholesta-3,5-dien-7-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)[C@@]4(C)CCC=CC4=CC3=O

> <MMDid>
11095

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   23.5577  -23.1696    0.0000 Cl  0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
 14 22  1  1
 14 23  1  6
M  END
> <Source_Id>
C15358

> <Synonyms>
4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one
 4-Chloro-17alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11096

> <Molecular_Formula>
C20H29ClO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.18560771

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   25.8721  -23.1697    0.0000 C   0  0
   24.6730  -23.8442    0.0000 Br  0  0
   27.0971  -23.8959    0.0000 Br  0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  9 21  2  0
 21 22  1  0
 21 23  1  0
 14 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
M  END
> <Source_Id>
C15359

> <Synonyms>
6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11097

> <Molecular_Formula>
C23H30Br2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.0561702

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   20.5100  -20.9300    0.0000 C   0  0
   19.3200  -21.6300    0.0000 C   0  0
   19.3200  -23.0300    0.0000 C   0  0
   20.5100  -23.7300    0.0000 C   0  0
   21.7700  -23.0300    0.0000 C   0  0
   21.7700  -21.6300    0.0000 C   0  0
   22.9600  -23.7300    0.0000 C   0  0
   18.0600  -21.0000    0.0000 O   0  0
   22.9600  -25.1300    0.0000 C   0  0
   24.1500  -25.7600    0.0000 C   0  0
   24.1500  -27.1600    0.0000 C   0  0
   25.4100  -27.9300    0.0000 C   0  0
   26.6000  -27.1600    0.0000 C   0  0
   26.6000  -25.8300    0.0000 C   0  0
   25.3400  -25.0600    0.0000 C   0  0
   27.7900  -27.8600    0.0000 O   0  0
   21.7000  -25.8300    0.0000 O   0  0
   24.1500  -23.0300    0.0000 N   0  0
   16.8917  -21.7714    0.0000 C   0  0
   29.0081  -27.1699    0.0000 C   0  0
   17.9200  -26.1800    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
  9 17  1  0
  7 18  1  0
  8 19  1  0
 16 20  1  0
M  END
> <Source_Id>
C15360

> <Synonyms>
Evadol hydrochloride
 2-Amino-1,2-bis(p-methoxyphenyl)ethanol hydrochloride
 beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Evadol hydrochloride

> <Canonical_Smiles>
Cl.COc1ccc(cc1)C(N)C(O)c2ccc(OC)cc2

> <MMDid>
11098

> <Molecular_Formula>
C16H20ClNO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.11317171

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  2  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   31.4452  -18.8175    0.0000 O   0  0
   30.1313  -17.4608    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 15 26  1  6
 14 27  1  6
M  END
> <Source_Id>
C15361

> <Synonyms>
Descinolone
 9-Fluoro-11beta,16alpha,17-trihydroxypregna-1,4-diene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Descinolone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
11099

> <Molecular_Formula>
C21H27FO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.1842532

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.8354  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1039    0.0000 O   0  0
   23.5602  -23.4494    0.0000 N   0  3
   24.8044  -24.1465    0.0000 O   0  5
   22.3789  -24.1524    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END
> <Source_Id>
C15362

> <Synonyms>
4-Nitroestrone
 3-Hydroxy-4-nitroestra-1,3,5(10)-trien-17-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Nitroestrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+](=O)[O-])[C@@H]1CCC2=O

> <MMDid>
11100

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  1  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  2  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.5211  -24.0094    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  9 24  1  1
  6 25  1  6
M  END
> <Source_Id>
C15363

> <Synonyms>
6beta,11alpha-Dihydroxyprogesterone
 6beta,11alpha-Dihydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,11alpha-Dihydroxyprogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
11101

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0  2  0  0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.0117  -21.0881    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
  8 24  1  6
M  END
> <Source_Id>
C15364

> <Synonyms>
15alpha-Hydroxyprogesterone
 15alpha-Hydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15alpha-Hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11102

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  2  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2352  -18.1175    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 15 24  1  6
 20 25  1  0
M  END
> <Source_Id>
C15365

> <Synonyms>
4-Pregnene-16alpha,21-diol-3,20-dione
 16alpha,21-Dihydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Pregnene-16alpha,21-diol-3,20-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO

> <MMDid>
11103

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   31.8113  -17.3756    0.0000 N   0  0
   21.1084  -22.1040    0.0000 O   0  0
   32.9843  -18.0738    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 10 20  2  0
 18 21  1  0
 20 22  1  0
M  END
> <Source_Id>
C15366

> <Synonyms>
Estrone 16-oxime
 3-Hydroxyestra-1,3,5(10)-triene-16,17-dione 16-oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estrone 16-oxime

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C\C(=N/O)\C2=O

> <MMDid>
11104

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0  1  0  0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   31.7900  -17.0590    0.0000 O   0  0
   21.1852  -21.8359    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 16 20  1  1
 19 21  1  1
 21 22  1  0
M  END
> <Source_Id>
C15367

> <Synonyms>
3beta-Methoxyandrost-5-en-16beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Methoxyandrost-5-en-16beta-ol

> <Canonical_Smiles>
CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C[C@@H](O)C[C@H]4[C@@H]3CC=C2C1

> <MMDid>
11105

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0  2  0  0  0
   22.2876  -22.0126    0.0000 C   0  0  1  0  0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   24.3453  -18.1167    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   30.2712  -17.7984    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  0
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  6 22  2  0
 19 23  1  6
 14 24  1  6
 18 25  1  1
M  END
> <Source_Id>
C15368

> <Synonyms>
5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one
 Pregnanetriolone
 (3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one

> <Canonical_Smiles>
C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
11106

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0  2  0  0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   21.0439  -20.0264    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 17 26  1  6
M  END
> <Source_Id>
C15369

> <Synonyms>
9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-3,20-dione
 9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-3,20-dione

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)C[C@H](O)[C@]23F

> <MMDid>
11107

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 28 33  0  0  1  0            999 V2000
   27.0200  -19.8100    0.0000 C   0  0  2  0  0  0
   25.9000  -19.1100    0.0000 C   0  0  1  0  0  0
   28.2100  -19.1100    0.0000 C   0  0  1  0  0  0
   27.0200  -21.2100    0.0000 C   0  0
   24.7100  -19.8100    0.0000 C   0  0  2  0  0  0
   25.9000  -17.7800    0.0000 C   0  0
   28.2100  -17.7800    0.0000 C   0  0  2  0  0  0
   30.5900  -19.1100    0.0000 C   0  0
   25.9000  -21.7700    0.0000 C   0  0
   24.7100  -21.1400    0.0000 C   0  0
   23.5900  -19.1100    0.0000 C   0  0
   24.7100  -18.2000    0.0000 C   0  0
   27.0200  -17.0800    0.0000 C   0  0
   29.4000  -17.0800    0.0000 C   0  0
   28.2100  -16.1700    0.0000 C   0  0
   30.5900  -17.7800    0.0000 C   0  0
   23.5900  -21.7700    0.0000 C   0  0
   22.4000  -19.8100    0.0000 C   0  0
   22.4000  -21.1400    0.0000 C   0  0  2  0  0  0
   21.2100  -21.8400    0.0000 O   0  0
   31.8781  -17.0899    0.0000 C   0  0
   31.8195  -15.6899    0.0000 C   0  0
   30.6295  -14.9899    0.0000 C   0  0
   29.4114  -15.6800    0.0000 N   0  0
   33.0375  -14.9998    0.0000 C   0  0
   33.0489  -13.5998    0.0000 C   0  0
   31.8589  -12.8998    0.0000 C   0  0
   30.6408  -13.5900    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 16 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  END
> <Source_Id>
C15370

> <Synonyms>
Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol
 16,17-(3',2'-Quinolino)androst-5-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1Cc5cc6ccccc6nc25

> <MMDid>
11108

> <Molecular_Formula>
C26H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.240564

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   25.8755  -20.4324    0.0000 Br  0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  2  0
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C15371

> <Synonyms>
9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C

> <MMDid>
11109

> <Molecular_Formula>
C20H27BrO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1143576

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  1  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   24.6846  -15.6852    0.0000 C   0  0
   25.9183  -14.9728    0.0000 C   0  0
   23.4891  -14.9949    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  6
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C15372

> <Synonyms>
11alpha,17beta-dihydroxyandrost-4-en-3-one diacetate
 11alpha-Hydroxytestosterone diacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11alpha,17beta-dihydroxyandrost-4-en-3-one diacetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]13)OC(=O)C

> <MMDid>
11110

> <Molecular_Formula>
C23H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.224975

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
M  END
> <Source_Id>
C15373

> <Synonyms>
5alpha-Androstan-17beta-ol propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstan-17beta-ol propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11111

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0  1  0  0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   28.2341  -21.9071    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  4 21  1  6
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15374

> <Synonyms>
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate
 7alpha-Methyltestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11112

> <Molecular_Formula>
C23H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.250795

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   27.0975  -20.3438    0.0000 C   0  0
   25.9100  -21.0356    0.0000 C   0  0
   27.1032  -18.9720    0.0000 C   0  0  1  0  0  0
   29.4836  -20.3495    0.0000 C   0  0
   24.7285  -20.3554    0.0000 C   0  0  1  0  0  0
   25.8919  -22.4419    0.0000 C   0  0
   28.2964  -18.2803    0.0000 C   0  0  2  0  0  0
   25.9044  -18.2861    0.0000 C   0  0  2  0  0  0
   27.0975  -17.6233    0.0000 C   0  0
   29.4836  -18.9835    0.0000 C   0  0
   23.5468  -21.0471    0.0000 C   0  0  2  0  0  0
   24.7160  -18.9835    0.0000 C   0  0
   24.7343  -23.0760    0.0000 C   0  0
   28.2907  -16.9315    0.0000 C   0  0  1  0  0  0
   23.5468  -22.4016    0.0000 C   0  0  2  0  0  0
   22.3652  -20.3726    0.0000 C   0  0
   23.5353  -19.6982    0.0000 C   0  0
   29.4492  -16.2631    0.0000 C   0  0
   27.3970  -15.5084    0.0000 C   0  0
   22.3652  -23.0817    0.0000 C   0  0
   21.2124  -21.0471    0.0000 C   0  0
   30.6134  -16.9200    0.0000 C   0  0
   21.2124  -22.4016    0.0000 C   0  0  1  0  0  0
   31.7720  -16.2515    0.0000 C   0  0
   32.9364  -16.9144    0.0000 O   0  0
   20.0282  -23.0780    0.0000 O   0  0
   25.8767  -16.8709    0.0000 O   0  0
   31.7669  -14.8197    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
 23 26  1  6
  8 27  1  6
 24 28  2  0
M  END
> <Source_Id>
C15375
LMST04010224

> <Synonyms>
Apocholic acid
 3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid
LMST04010224

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Apocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11113

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  1  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  6
 14 21  1  1
 14 22  1  6
M  END
> <Source_Id>
C15376

> <Synonyms>
17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11114

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
M  END
> <Source_Id>
C15377
DB01481

> <Synonyms>
17beta-Hydroxy-5alpha-androst-1-en-3-one
Delta1-dihydrotestosterone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
17beta-Hydroxy-5alpha-androst-1-en-3-one

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11115

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   26.4210  -20.0488    0.0000 C   0  0  1  0  0  0
   25.2503  -20.7244    0.0000 C   0  0  1  0  0  0
   26.4210  -18.6975    0.0000 C   0  0  1  0  0  0
   28.7623  -20.0488    0.0000 C   0  0
   24.0854  -20.0488    0.0000 C   0  0  1  0  0  0
   25.2444  -22.0757    0.0000 C   0  0
   27.6034  -18.0220    0.0000 C   0  0  2  0  0  0
   25.2503  -18.0220    0.0000 C   0  0
   26.4151  -17.3463    0.0000 C   0  0
   28.7623  -18.6975    0.0000 C   0  0
   22.9031  -20.7244    0.0000 C   0  0  2  0  0  0
   24.0854  -18.6975    0.0000 C   0  0
   27.6034  -16.6707    0.0000 C   0  0  1  0  0  0
   22.9031  -22.0757    0.0000 C   0  0
   21.7383  -20.0488    0.0000 C   0  0
   22.8914  -19.3732    0.0000 C   0  0
   28.7973  -15.9834    0.0000 C   0  0
   26.4034  -15.9777    0.0000 C   0  0
   21.7383  -22.7513    0.0000 C   0  0
   20.5676  -20.7244    0.0000 C   0  0
   29.9913  -16.6764    0.0000 C   0  0
   20.5676  -22.0757    0.0000 C   0  0  2  0  0  0
   31.1853  -15.9834    0.0000 C   0  0
   19.3853  -22.7513    0.0000 O   0  0
   32.3851  -16.6764    0.0000 C   0  0
   33.5791  -15.9892    0.0000 C   0  0
   32.3793  -18.2663    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  7 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  1  6
 14 19  1  0
 15 20  1  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 20 22  1  0
 14  6  2  0
M  END
> <Source_Id>
C15378

> <Synonyms>
B-Norcholesterol
 3beta-Hydroxy-B-norcholest-5-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
B-Norcholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11116

> <Molecular_Formula>
C26H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.339215

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   24.0749  -20.0897    0.0000 C   0  0  2  0  0  0
   22.8795  -20.7662    0.0000 C   0  0  2  0  0  0
   25.2643  -20.7778    0.0000 C   0  0  2  0  0  0
   24.0865  -18.7078    0.0000 C   0  0
   22.8736  -22.1423    0.0000 C   0  0  2  0  0  0
   21.6898  -20.0840    0.0000 C   0  0
   26.4540  -20.1014    0.0000 C   0  0  1  0  0  0
   25.2643  -22.1540    0.0000 C   0  0
   25.2877  -18.0255    0.0000 C   0  0
   21.6898  -22.8421    0.0000 C   0  0
   24.0632  -22.8480    0.0000 C   0  0
   20.4944  -20.7662    0.0000 C   0  0
   26.4714  -18.7312    0.0000 C   0  0  2  0  0  0
   28.8388  -20.0607    0.0000 C   0  0
   26.4423  -21.5009    0.0000 C   0  0
   20.4944  -22.1423    0.0000 C   0  0  2  0  0  0
   21.1244  -24.2358    0.0000 C   0  0
   22.3664  -24.2358    0.0000 C   0  0
   27.6785  -18.0488    0.0000 C   0  0  2  0  0  0
   26.4657  -17.3491    0.0000 C   0  0
   28.8564  -18.7603    0.0000 C   0  0
   27.6727  -16.6669    0.0000 C   0  0  1  0  0  0
   28.8564  -15.9846    0.0000 C   0  0
   26.4657  -15.9905    0.0000 C   0  0
   30.0518  -16.6610    0.0000 C   0  0
   31.2355  -15.9788    0.0000 C   0  0
   32.4250  -16.6553    0.0000 C   0  0
   32.4250  -18.0255    0.0000 C   0  0
   33.6263  -15.9672    0.0000 C   0  0
   22.8795  -19.3662    0.0000 C   0  0
   26.4662  -22.8473    0.0000 O   0  0
   22.8669  -17.9912    0.0000 O   0  0
   19.3012  -22.8262    0.0000 O   0  0
   18.1024  -22.1290    0.0000 C   0  0
   16.9124  -22.8110    0.0000 C   0  0
   18.1068  -20.7202    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  6
 10 16  1  0
 10 17  1  0
 10 18  1  0
 13 19  1  0
 13 20  1  1
 14 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  8 11  1  0
  9 13  1  0
 12 16  1  0
 19 21  1  1
  2 30  1  1
  8 31  2  0
  4 32  2  0
 16 33  1  1
 33 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Source_Id>
C15379

> <Synonyms>
3beta-Hydroxylanostane-7,11-dione acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxylanostane-7,11-dione acetate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3[C@H](C(=O)C[C@]12C)[C@@]4(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]4CC3=O

> <MMDid>
11117

> <Molecular_Formula>
C32H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.38656

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  2  0  0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   24.3453  -18.1167    0.0000 O   0  0
   31.2352  -18.1175    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  6 25  1  1
 15 26  1  6
M  END
> <Source_Id>
C15380

> <Synonyms>
9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
11118

> <Molecular_Formula>
C21H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.2049882

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0  1  0  0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   25.5683  -21.3483    0.0000 F   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   25.5211  -24.0094    0.0000 F   0  0
   24.3453  -18.1167    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  2 21  1  6
  7 22  1  1
 19 23  2  0
 18 24  2  0
  9 25  1  6
  6 26  1  1
M  END
> <Source_Id>
C15381

> <Synonyms>
6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione
 6alpha,9-Difluoro-11beta-hydroxyprogesterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
11119

> <Molecular_Formula>
C21H28F2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.2006514

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0  1  0  0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1040    0.0000 O   0  0
   25.8755  -23.4498    0.0000 O   0  0
   29.4356  -15.9605    0.0000 O   0  0
   19.9189  -21.4352    0.0000 C   0  0
   18.7443  -22.1315    0.0000 C   0  0
   19.9724  -20.0208    0.0000 O   0  0
   24.6784  -24.1338    0.0000 C   0  0
   23.4997  -23.4463    0.0000 C   0  0
   24.7417  -25.5495    0.0000 O   0  0
   30.6828  -15.2607    0.0000 C   0  0
   31.8692  -15.9655    0.0000 C   0  0
   30.6302  -13.8606    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  6
  8 21  1  1
 19 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C15382

> <Synonyms>
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](CC[C@@H]23)OC(=O)C)c4ccc(OC(=O)C)cc14

> <MMDid>
11120

> <Molecular_Formula>
C24H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.20424

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   16.4500  -17.3600    0.0000 N   0  0
   17.8500  -17.3600    0.0000 C   0  0
   18.2826  -16.0285    0.0000 N   0  0
   17.1500  -15.2056    0.0000 N   0  0
   16.0174  -16.0285    0.0000 C   0  0
   18.6729  -18.4926    0.0000 C   0  0
   18.1111  -19.7547    0.0000 C   0  0
   18.9341  -20.8873    0.0000 C   0  0
   20.3265  -20.7408    0.0000 C   0  0
   20.8882  -19.4787    0.0000 C   0  0
   20.0652  -18.3461    0.0000 C   0  0
   14.6978  -15.5997    0.0000 N   0  0
   13.6535  -16.5399    0.0000 C   0  0
   12.3131  -16.1045    0.0000 N   0  0
   13.9404  -17.8896    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C15383

> <Synonyms>
(5-Phenyl-1,2,4-triazol-3-yl)urea
 3-Phenyl-5-ureido-1,2,4-triazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5-Phenyl-1,2,4-triazol-3-yl)urea

> <Canonical_Smiles>
NC(=O)Nc1nc(n[nH]1)c2ccccc2

> <MMDid>
11121

> <Molecular_Formula>
C9H9N5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.08071

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0  1  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.2021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -15.5845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -15.4857    0.0000 O   0  0
   26.6683  -16.8000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 13 24  1  6
M  END
> <Source_Id>
C15384

> <Synonyms>
12alpha-Hydroxy-5beta-pregnane-3,20-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12alpha-Hydroxy-5beta-pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11122

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 O   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4321  -19.8026    0.0000 C   0  0
   21.2026  -19.0845    0.0000 O   0  0
   31.7900  -17.0590    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 11 17  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 17 18  1  0
  3 19  1  1
  8 19  1  0
 18 10  2  0
 17 20  2  0
 16 21  2  0
M  END
> <Source_Id>
C15385

> <Synonyms>
D-Homo-A-nor-17a-oxaandrost-3(5)-ene-2,17-dione
 A-Nortestololactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Homo-A-nor-17a-oxaandrost-3(5)-ene-2,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
11123

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 O   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4321  -19.8026    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   31.7900  -17.0590    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  3 20  1  1
  8 20  1  0
 19 21  2  0
 16 22  2  0
M  END
> <Source_Id>
C15386

> <Synonyms>
D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
11124

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   25.8606  -19.3405    0.0000 C   0  0  2  0  0  0
   24.6349  -20.0466    0.0000 C   0  0  2  0  0  0
   27.0627  -20.0466    0.0000 C   0  0  2  0  0  0
   25.8606  -17.9399    0.0000 C   0  0
   24.6349  -21.4647    0.0000 C   0  0
   23.4211  -19.3405    0.0000 C   0  0
   24.6349  -18.7277    0.0000 C   0  0
   28.2707  -19.3637    0.0000 C   0  0  1  0  0  0
   27.0627  -21.4647    0.0000 C   0  0
   27.0627  -17.2746    0.0000 C   0  0
   25.8606  -22.1650    0.0000 C   0  0
   23.4211  -22.1650    0.0000 C   0  0
   22.2131  -20.0466    0.0000 C   0  0
   28.2707  -17.9924    0.0000 C   0  0  2  0  0  0
   29.4847  -20.0700    0.0000 C   0  0
   22.2131  -21.4647    0.0000 C   0  0
   29.4730  -17.2921    0.0000 O   0  0
   28.2707  -16.5510    0.0000 C   0  0
   30.6927  -19.3930    0.0000 C   0  0
   21.0226  -22.1709    0.0000 O   0  0
   30.6927  -17.9924    0.0000 C   0  0
   31.9006  -17.2921    0.0000 O   0  0
   25.8430  -20.8111    0.0000 F   0  0
   24.6231  -17.2105    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  2  0
  6 13  2  0
  8 14  1  0
  8 15  1  1
 12 16  1  0
 14 17  1  0
 14 18  1  1
 15 19  1  0
 16 20  2  0
 17 21  1  0
 21 22  2  0
  9 11  1  0
 10 14  1  0
 13 16  1  0
 19 21  1  0
  1 23  1  6
  4 24  2  0
M  END
> <Source_Id>
C15387

> <Synonyms>
1-Dehydro-9-fluoro-11-oxotestololactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Dehydro-9-fluoro-11-oxotestololactone

> <Canonical_Smiles>
C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
11125

> <Molecular_Formula>
C19H21FO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.1423882

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  1  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   30.2712  -17.7984    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  2  0
 13 17  1  6
 15 18  2  0
 17 19  2  0
  7 12  1  0
  9 10  1  0
 13 14  1  0
 16 18  1  0
  7 20  1  1
 13 21  1  1
 18 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C15388

> <Synonyms>
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol
 17-Vinylestradiol 3-methyl ether

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol

> <Canonical_Smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C=C)[C@@H]3CCc2c1

> <MMDid>
11126

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910582D

 22 21  0  0  0  0            999 V2000
   18.5090  -18.2451    0.0000 C   0  0
   18.5090  -19.6479    0.0000 C   0  0
   19.7276  -20.3528    0.0000 C   0  0
   20.9389  -19.6479    0.0000 C   0  0
   20.9389  -18.2451    0.0000 C   0  0
   19.7276  -17.5475    0.0000 C   0  0
   22.1553  -20.3518    0.0000 C   0  0
   23.3703  -19.6460    0.0000 C   0  0
   24.5865  -20.3501    0.0000 C   0  0
   24.5855  -21.7478    0.0000 C   0  0
   25.8016  -22.4448    0.0000 C   0  0
   27.0098  -21.7459    0.0000 C   0  0
   27.0088  -20.3434    0.0000 C   0  0
   25.7996  -19.6394    0.0000 C   0  0
   17.2986  -17.5434    0.0000 C   0  0
   28.2183  -22.4425    0.0000 C   0  0
   29.4170  -21.7490    0.0000 N   0  0
   28.2194  -23.8430    0.0000 N   0  0
   16.1095  -18.2271    0.0000 N   0  0
   17.3009  -16.1297    0.0000 N   0  0
   21.4200  -23.3100    0.0000 Cl  0  0
   21.4200  -23.3100    0.0000 Cl  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  1 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 15 20  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  21  22
M  SPA   1  1  21
M  SMT   1 2
M  SDI   1  4   20.1600  -24.0800   20.1600  -22.5400
M  SDI   1  4   22.1200  -22.5400   22.1200  -24.0800
M  END
> <Source_Id>
C15389

> <Synonyms>
4,4'-Stilbenedicarboxamidine dihydrochloride
 Stilbamidine dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Stilbenedicarboxamidine dihydrochloride

> <Canonical_Smiles>
Cl.Cl.NC(=N)c1ccc(\C=C\c2ccc(cc2)C(=N)N)cc1

> <MMDid>
11127

> <Molecular_Formula>
C16H18Cl2N4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.09085142

$$$$

  SciTegic01210910582D

 24 28  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0  2  0  0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 O   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4321  -19.8026    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   31.7900  -17.0590    0.0000 O   0  0
   23.5801  -20.5391    0.0000 S   0  0
   24.7218  -22.4609    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  3 20  1  1
  8 20  1  0
 19 21  2  0
 16 22  2  0
 11 23  1  6
 10 24  1  6
 23 24  1  0
M  END
> <Source_Id>
C15390

> <Synonyms>
1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@]45CC(=O)C[C@H](SS4)[C@]35C)[C@@H]1CCC(=O)O2

> <MMDid>
11128

> <Molecular_Formula>
C19H26O3S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.132337

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0  1  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.2021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  1  0  0  0
   30.0087  -15.5845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -15.4857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   26.6683  -16.8000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  1  6
 13 24  1  6
M  END
> <Source_Id>
C15391

> <Synonyms>
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11129

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910582D

 17 18  0  0  0  0            999 V2000
   15.3300  -18.1300    0.0000 C   0  0
   15.3300  -19.5300    0.0000 C   0  0
   16.5424  -20.2300    0.0000 C   0  0
   17.7549  -19.5300    0.0000 C   0  0
   17.7549  -18.1300    0.0000 C   0  0
   16.5424  -17.4300    0.0000 C   0  0
   18.9860  -17.4190    0.0000 C   0  0
   14.1176  -20.2300    0.0000 Cl  0  0
   20.1912  -18.1147    0.0000 C   0  0
   18.9857  -16.0301    0.0000 C   0  0
   17.7614  -15.3235    0.0000 Cl  0  0
   20.1862  -15.3366    0.0000 Cl  0  0
   20.1916  -19.5296    0.0000 C   0  0
   21.4043  -20.2293    0.0000 C   0  0
   22.6165  -19.5289    0.0000 C   0  0
   22.6160  -18.1139    0.0000 C   0  0
   21.4034  -17.4143    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 17  1  0
M  END
> <Source_Id>
C15392

> <Synonyms>
1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene
 1,1-Dichloro-2-(p-chlorophenyl)-2-phenylethane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene

> <Canonical_Smiles>
ClC(Cl)C(c1ccccc1)c2ccc(Cl)cc2

> <MMDid>
11130

> <Molecular_Formula>
C14H11Cl3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.99263313

$$$$

  SciTegic01210910582D

 15 16  0  0  0  0            999 V2000
   16.2400  -20.0900    0.0000 C   0  0
   16.2400  -21.4900    0.0000 C   0  0
   17.4524  -22.1900    0.0000 C   0  0
   18.6649  -21.4900    0.0000 C   0  0
   18.6649  -20.0900    0.0000 C   0  0
   17.4524  -19.3900    0.0000 C   0  0
   19.8960  -19.3790    0.0000 C   0  0
   21.1012  -20.0747    0.0000 C   0  0
   19.8957  -17.9901    0.0000 O   0  0
   21.1016  -21.4896    0.0000 C   0  0
   22.3142  -22.1893    0.0000 C   0  0
   23.5265  -21.4889    0.0000 C   0  0
   23.5260  -20.0739    0.0000 C   0  0
   22.3134  -19.3743    0.0000 C   0  0
   19.8960  -22.2010    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  4 15  1  0
M  END
> <Source_Id>
C15393

> <Synonyms>
2-Chlorobenzhydrol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Chlorobenzhydrol

> <Canonical_Smiles>
OC(c1ccccc1)c2ccccc2Cl

> <MMDid>
11131

> <Molecular_Formula>
C13H11ClO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.04984271

$$$$

  SciTegic01210910582D

 22 24  0  0  0  0            999 V2000
   10.9200  -22.2600    0.0000 C   0  0
   10.9200  -23.6600    0.0000 C   0  0
   12.1100  -24.3600    0.0000 C   0  0
   13.3000  -23.6600    0.0000 C   0  0
   13.3000  -22.2600    0.0000 C   0  0
   12.1100  -21.5600    0.0000 C   0  0
   14.4900  -24.3600    0.0000 C   0  0
   15.7500  -23.6600    0.0000 O   0  0
   15.7500  -22.2600    0.0000 C   0  0
   14.4900  -21.5600    0.0000 C   0  0
   16.9400  -21.5600    0.0000 C   0  0
   16.9400  -20.1600    0.0000 C   0  0
   15.7500  -19.4600    0.0000 C   0  0
   14.4900  -20.1600    0.0000 C   0  0
   14.4900  -25.7600    0.0000 O   0  0
   15.7500  -18.0600    0.0000 N   0  0
   16.9400  -17.3600    0.0000 C   0  0
   18.2000  -18.0600    0.0000 C   0  0
   16.9400  -15.9600    0.0000 O   0  0
   19.3900  -17.3600    0.0000 F   0  0
   18.2000  -19.4600    0.0000 F   0  0
   19.3900  -18.7600    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
M  END
> <Source_Id>
C15394

> <Synonyms>
2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide
 6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide

> <Canonical_Smiles>
FC(F)(F)C(=O)Nc1ccc2OC(=O)c3ccccc3c2c1

> <MMDid>
11132

> <Molecular_Formula>
C15H8F3NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.0456286

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0  2  0  0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   21.1084  -22.1039    0.0000 O   0  0
   29.3656  -15.9605    0.0000 O   0  0
   23.4902  -23.4494    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  1  0
 11 15  1  6
 14 16  2  0
 15 17  1  0
 16 18  1  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  1
 16 21  1  0
M  END
> <Source_Id>
C15395

> <Synonyms>
17beta-Hydroxy-4-methylestr-4-en-3-one
 4-Methyl-19-nortestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4-methylestr-4-en-3-one

> <Canonical_Smiles>
CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@H]2CCC1=O

> <MMDid>
11133

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  2  0  0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.1852  -21.8359    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 19 21  1  1
M  END
> <Source_Id>
C15396

> <Synonyms>
3beta-Chloro-5-androsten-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Chloro-5-androsten-17beta-ol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11134

> <Molecular_Formula>
C19H29ClO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.19069271

$$$$

  SciTegic01210910582D

 14 15  0  0  0  0            999 V2000
   25.4261  -19.7349    0.0000 N   0  0
   25.4261  -21.0444    0.0000 C   0  0
   26.5602  -21.6992    0.0000 N   0  0
   27.6945  -21.0444    0.0000 C   0  0
   27.6945  -19.7349    0.0000 C   0  0
   26.5602  -19.0800    0.0000 C   0  0
   29.9627  -21.0444    0.0000 N   0  0
   29.9627  -19.7349    0.0000 C   0  0
   28.8286  -19.0800    0.0000 N   0  0
   26.5606  -17.6620    0.0000 S   0  0
   25.3478  -16.9612    0.0000 C   0  0
   24.1577  -17.6481    0.0000 C   0  0
   22.9865  -16.9714    0.0000 C   0  0
   24.1573  -19.0400    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C15397

> <Synonyms>
6-(2-Chloroallylthio)purine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(2-Chloroallylthio)purine

> <Canonical_Smiles>
ClC(=C)CSc1ncnc2nc[nH]c12

> <MMDid>
11135

> <Molecular_Formula>
C8H7ClN4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.00799471

$$$$

  SciTegic01210910582D

 26 25  0  0  0  0            999 V2000
   23.1700  -13.5800    0.0000 C   0  0
   24.5700  -13.5800    0.0000 C   0  0
   21.9576  -12.8800    0.0000 C   0  0
   20.7451  -13.5800    0.0000 C   0  0
   19.5327  -12.8800    0.0000 C   0  0
   18.3203  -13.5800    0.0000 C   0  0
   17.1078  -12.8800    0.0000 C   0  0
   15.8954  -13.5800    0.0000 C   0  0
   14.6830  -12.8800    0.0000 C   0  0
   13.4705  -13.5800    0.0000 C   0  0
   12.2581  -12.8800    0.0000 C   0  0
   11.0456  -13.5800    0.0000 C   0  0
   25.7824  -12.8800    0.0000 C   0  0
   26.9949  -13.5800    0.0000 C   0  0
   28.2073  -12.8800    0.0000 C   0  0
   29.4197  -13.5800    0.0000 C   0  0
   30.6322  -12.8800    0.0000 C   0  0
   31.8446  -13.5800    0.0000 C   0  0
   33.0570  -12.8800    0.0000 C   0  0
   34.2695  -13.5800    0.0000 C   0  0
   35.4819  -12.8800    0.0000 C   0  0
   36.6944  -13.5800    0.0000 C   0  0
   27.0424  -11.7602    0.0000 O   0  0
   22.7976  -11.7602    0.0000 O   0  0
   20.9677  -11.8201    0.0000 C   0  0
   24.4425  -11.7501    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
  3 24  1  0
  3 25  1  0
 13 26  1  0
M  END
> <Source_Id>
C15398

> <Synonyms>
10,13-Dimethyl-11-docosyne-10,13-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10,13-Dimethyl-11-docosyne-10,13-diol

> <Canonical_Smiles>
CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC

> <MMDid>
11136

> <Molecular_Formula>
C24H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.34978

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  6 20  1  1
 14 21  1  1
 14 22  1  6
M  END
> <Source_Id>
C15399

> <Synonyms>
17-Methyl-5alpha-androstane-11beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Methyl-5alpha-androstane-11beta,17beta-diol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
11137

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   25.8755  -20.4324    0.0000 Cl  0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6845  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  1  1
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C15400

> <Synonyms>
9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one
 9-Chloro-11beta-hydroxy-17-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C

> <MMDid>
11138

> <Molecular_Formula>
C20H29ClO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.18052271

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   23.5577  -23.1696    0.0000 C   0  0
   30.7500  -16.7120    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  1
 14 22  1  1
 17 23  1  0
 14 24  1  6
M  END
> <Source_Id>
C15401

> <Synonyms>
11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one
 11beta-Hydroxy-4,17-dimethyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one

> <Canonical_Smiles>
CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O

> <MMDid>
11139

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   21.3530  -20.8988    0.0000 C   0  0  2  0  0  0
   20.1695  -20.2400    0.0000 C   0  0  1  0  0  0
   22.5074  -20.2283    0.0000 C   0  0  1  0  0  0
   21.3588  -22.2514    0.0000 C   0  0  1  0  0  0
   19.0093  -20.9162    0.0000 C   0  0  2  0  0  0
   20.1638  -18.8933    0.0000 C   0  0
   22.5657  -18.8874    0.0000 C   0  0  2  0  0  0
   24.8685  -20.2283    0.0000 C   0  0
   20.1869  -22.9451    0.0000 C   0  0
   19.0268  -22.2688    0.0000 C   0  0
   17.8432  -20.2516    0.0000 C   0  0
   19.0034  -19.5753    0.0000 C   0  0
   21.3297  -18.2170    0.0000 C   0  0
   23.6733  -18.1937    0.0000 C   0  0  2  0  0  0
   22.5540  -17.4765    0.0000 C   0  0
   24.8511  -18.8757    0.0000 C   0  0
   17.8549  -22.9567    0.0000 C   0  0
   16.6715  -20.9279    0.0000 C   0  0
   23.6676  -16.7828    0.0000 O   0  0
   16.6774  -22.2805    0.0000 C   0  0
   15.4706  -22.9801    0.0000 O   0  0
   22.5735  -22.9405    0.0000 C   0  0
   25.0256  -17.8313    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  2  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
  4 22  1  6
 14 23  1  6
M  END
> <Source_Id>
C15402

> <Synonyms>
17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one
 1-Dehydro-7alpha,17-dimethyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@H]13

> <MMDid>
11140

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  2  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  1  0  0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   24.3454  -18.1167    0.0000 O   0  0
   30.2712  -17.7985    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  6
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  1  6
  6 24  1  1
 14 25  1  6
M  END
> <Source_Id>
C15403

> <Synonyms>
3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one
 Tetrahydro-21-deoxycortisol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
11141

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  1  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  2  0  0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   24.3453  -18.1167    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   30.2712  -17.7985    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
   18.6640  -22.6739    0.0000 C   0  0
   19.8536  -20.5802    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
  6 22  2  0
 18 23  2  0
 19 24  1  1
 14 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C15404

> <Synonyms>
3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C(=O)C)[C@@]4(C)CC(=O)[C@H]23)C1

> <MMDid>
11142

> <Molecular_Formula>
C23H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.240625

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0420  -20.6888    0.0000 C   0  0  2  0  0  0
   25.8765  -20.0209    0.0000 C   0  0  1  0  0  0
   28.2140  -20.0087    0.0000 C   0  0  1  0  0  0
   27.0236  -22.0852    0.0000 C   0  0
   24.7168  -20.7010    0.0000 C   0  0  2  0  0  0
   25.8643  -18.6669    0.0000 C   0  0
   28.2199  -18.6548    0.0000 C   0  0  2  0  0  0
   30.5575  -20.0147    0.0000 C   0  0
   25.8825  -22.7045    0.0000 C   0  0
   24.7168  -22.0366    0.0000 C   0  0
   23.5753  -20.0452    0.0000 C   0  0
   24.6986  -19.0736    0.0000 C   0  0
   27.0360  -17.9869    0.0000 C   0  0
   29.3917  -17.9809    0.0000 C   0  0  2  0  0  0
   28.2198  -17.0430    0.0000 C   0  0
   30.5575  -18.6669    0.0000 C   0  0
   23.5570  -22.7106    0.0000 C   0  0
   22.4158  -20.7010    0.0000 C   0  0
   22.4158  -22.0366    0.0000 C   0  0  2  0  0  0
   21.1809  -22.7415    0.0000 O   0  0
   29.3987  -16.5868    0.0000 C   0  0
   30.6109  -15.8951    0.0000 O   0  0
   28.1866  -15.8789    0.0000 O   0  0
   31.7958  -16.5872    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 14 21  1  1
 21 22  1  0
 21 23  2  0
 22 24  1  0
M  END
> <Source_Id>
C15405

> <Synonyms>
17beta-Carbomethoxyandrost-5-en-3beta-ol
 3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Carbomethoxyandrost-5-en-3beta-ol

> <Canonical_Smiles>
COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11143

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  2  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 14 22  2  0
M  END
> <Source_Id>
C15406

> <Synonyms>
5alpha-Androst-1-ene-3,11,17-trione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androst-1-ene-3,11,17-trione

> <Canonical_Smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O

> <MMDid>
11144

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   25.8755  -20.4324    0.0000 Cl  0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  2  0
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C15407

> <Synonyms>
9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@]12C

> <MMDid>
11145

> <Molecular_Formula>
C20H27ClO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.16487271

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0  2  0  0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   21.2026  -19.0845    0.0000 F   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9960    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 18 21  1  6
 14 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15408

> <Synonyms>
2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
 2alpha-Fluorotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11146

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.2026  -19.0845    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
   33.0015  -14.9959    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 11 17  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 17 18  1  0
 18 10  2  0
 17 19  2  0
 14 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
M  END
> <Source_Id>
C15409

> <Synonyms>
17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11147

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   16.3100  -16.8700    0.0000 C   0  0
   16.3100  -18.2700    0.0000 C   0  0
   17.5224  -18.9700    0.0000 C   0  0
   18.7349  -18.2700    0.0000 C   0  0
   18.7349  -16.8700    0.0000 C   0  0
   17.5224  -16.1700    0.0000 C   0  0
   19.9660  -16.1590    0.0000 C   0  0
   21.1712  -16.8547    0.0000 C   0  0
   19.9657  -14.7701    0.0000 C   0  0
   21.1716  -18.2696    0.0000 C   0  0
   22.3842  -18.9693    0.0000 C   0  0
   23.5965  -18.2689    0.0000 C   0  0
   23.5960  -16.8539    0.0000 C   0  0
   22.3834  -16.1543    0.0000 C   0  0
   15.0976  -18.9700    0.0000 Cl  0  0
   22.3832  -14.7701    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 14  1  0
  2 15  1  0
 14 16  1  0
M  END
> <Source_Id>
C15410

> <Synonyms>
1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane
 1-Chloro-2-[1-(4-chlorophenyl)ethyl]benzene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane

> <Canonical_Smiles>
CC(c1ccc(Cl)cc1)c2ccccc2Cl

> <MMDid>
11148

> <Molecular_Formula>
C14H12Cl2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.03160542

$$$$

  SciTegic01210910582D

 17 17  0  0  0  0            999 V2000
   15.2060  -20.0790    0.0000 C   0  0
   16.6060  -20.0790    0.0000 C   0  0
   17.3067  -21.2926    0.0000 C   0  0
   14.5068  -18.8680    0.0000 Cl  0  0
   14.4973  -21.3066    0.0000 C   0  0
   13.0903  -21.3069    0.0000 C   0  0
   12.3905  -22.5195    0.0000 C   0  0
   13.0907  -23.7318    0.0000 C   0  0
   14.4978  -23.7315    0.0000 C   0  0
   15.1976  -22.5190    0.0000 C   0  0
   16.6081  -22.5027    0.0000 C   0  0
   17.3081  -23.7151    0.0000 C   0  0
   18.7081  -23.7152    0.0000 C   0  0
   19.4067  -22.5051    0.0000 C   0  0
   18.7067  -21.2926    0.0000 C   0  0
   17.2971  -18.8817    0.0000 N   0  0
   17.5000  -16.5200    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  3 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 15  1  0
  2 16  1  0
M  END
> <Source_Id>
C15411

> <Synonyms>
beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride
 2-Chloro-1,2-diphenylethylamine hydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride

> <Canonical_Smiles>
Cl.NC(C(Cl)c1ccccc1)c2ccccc2

> <MMDid>
11149

> <Molecular_Formula>
C14H15Cl2N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.05815442

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   23.5577  -23.1696    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 17 22  1  0
M  END
> <Source_Id>
C15412

> <Synonyms>
17beta-Hydroxy-4-methylandrost-4-en-3-one
 4-Methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4-methylandrost-4-en-3-one

> <Canonical_Smiles>
CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O

> <MMDid>
11150

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   22.5718  -22.7949    0.0000 C   0  0
   24.5517  -22.7949    0.0000 C   0  0
   30.7500  -16.7120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 17 22  1  0
 17 23  1  0
 14 24  1  6
M  END
> <Source_Id>
C15413

> <Synonyms>
17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11151

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0  1  0  0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   25.8721  -23.1697    0.0000 F   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
  9 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C15414

> <Synonyms>
6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate
 6alpha-Fluorotestosterone acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11152

> <Molecular_Formula>
C21H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.2100732

$$$$

  SciTegic01210910582D

 12 13  0  0  0  0            999 V2000
   13.0200  -18.2700    0.0000 C   0  0
   13.0200  -19.6700    0.0000 C   0  0
   14.2324  -20.3700    0.0000 C   0  0
   15.4449  -19.6700    0.0000 C   0  0
   15.4449  -18.2700    0.0000 C   0  0
   14.2324  -17.5700    0.0000 C   0  0
   16.6760  -17.5590    0.0000 N   0  0
   17.9456  -18.1242    0.0000 C   0  0
   18.8755  -17.0913    0.0000 N   0  0
   18.1806  -15.8878    0.0000 N   0  0
   16.8212  -16.1768    0.0000 N   0  0
   18.2368  -19.4937    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 11  1  0
  8 12  1  0
M  END
> <Source_Id>
C15415

> <Synonyms>
1-Phenyl-5-mercaptotetrazole
 1-Phenyltetrazole-5-thiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Phenyl-5-mercaptotetrazole

> <Canonical_Smiles>
Sc1nnnn1c2ccccc2

> <MMDid>
11153

> <Molecular_Formula>
C7H6N4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.031317

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   25.8721  -23.1697    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  9 21  2  0
 14 22  1  1
M  END
> <Source_Id>
C15416

> <Synonyms>
17beta-Hydroxy-5alpha-androstan-3,6-dione
 6-Ketodihydrotestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-5alpha-androstan-3,6-dione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
11154

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  1  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0  2  0  0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 O   0  0
   21.0654  -22.7100    0.0000 O   0  0
   19.8470  -21.9986    0.0000 C   0  0
   18.6640  -22.6738    0.0000 C   0  0
   19.8536  -20.5802    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 18 22  2  0
 19 23  1  1
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source_Id>
C15417

> <Synonyms>
3beta-Hydroxy-5alpha-pregnan-20-one acetate
 3beta-Acetoxy-5alpha-pregnan-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-Hydroxy-5alpha-pregnan-20-one acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)CC[C@H]23)C1

> <MMDid>
11155

> <Molecular_Formula>
C23H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.266445

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   27.5800  -15.6800    0.0000 C   0  0
   28.7924  -16.3800    0.0000 C   0  0
   26.3676  -16.3800    0.0000 N   0  0
   27.5800  -14.2800    0.0000 O   0  0
   29.9879  -15.6896    0.0000 O   0  0
   28.7925  -17.7798    0.0000 N   0  0
   29.9881  -18.4702    0.0000 N   0  0
   25.1721  -15.6896    0.0000 C   0  0
   23.9847  -16.3751    0.0000 C   0  0
   22.7935  -15.6871    0.0000 C   0  0
   21.5810  -16.3869    0.0000 C   0  0
   21.5808  -17.7869    0.0000 C   0  0
   22.7720  -18.4749    0.0000 C   0  0
   23.9845  -17.7751    0.0000 C   0  0
   25.1720  -14.2803    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  8 15  1  0
M  END
> <Source_Id>
C15418

> <Synonyms>
5-(alpha-Phenylethyl)semioxamazide
 5-(alpha-Methylbenzyl)semioxamazide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(alpha-Phenylethyl)semioxamazide

> <Canonical_Smiles>
CC(NC(=O)C(=O)NN)c1ccccc1

> <MMDid>
11156

> <Molecular_Formula>
C10H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.100777

$$$$

  SciTegic01210910582D

 12 13  0  0  1  0            999 V2000
   13.6500  -13.3700    0.0000 C   0  0  1  0  0  0
   15.0500  -13.3700    0.0000 C   0  0  1  0  0  0
   14.3500  -12.1576    0.0000 C   0  0
   12.4376  -14.0700    0.0000 C   0  0
   16.2624  -14.0700    0.0000 C   0  0
   17.4579  -13.3796    0.0000 O   0  0
   16.2625  -15.4698    0.0000 O   0  0
   11.2421  -13.3796    0.0000 C   0  0
   10.0296  -14.0795    0.0000 C   0  0
   10.0294  -15.4795    0.0000 C   0  0
   11.2249  -16.1699    0.0000 C   0  0
   12.4374  -15.4700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  3  1  0
  1  4  1  6
  2  5  1  1
  5  6  1  0
  5  7  2  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 12  1  0
M  END
> <Source_Id>
C15419

> <Synonyms>
trans-2-Phenylcyclopropanecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Phenylcyclopropanecarboxylic acid

> <Canonical_Smiles>
OC(=O)[C@@H]1C[C@H]1c2ccccc2

> <MMDid>
11157

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0  1  0  0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   27.6886  -16.1857    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  2  0
  7 21  1  1
 18 22  2  0
M  END
> <Source_Id>
C15420

> <Synonyms>
5alpha-Pregn-2-en-20-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Pregn-2-en-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11158

> <Molecular_Formula>
C21H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.245315

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   21.2026  -19.0845    0.0000 C   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  2  0
 14 20  1  1
 18 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15421

> <Synonyms>
2-Methyl-5alpha-androst-2-en-17beta-ol acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methyl-5alpha-androst-2-en-17beta-ol acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11159

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910582D

 28 32  0  0  1  0            999 V2000
   27.6530  -20.3388    0.0000 C   0  0  2  0  0  0
   26.4695  -19.6800    0.0000 C   0  0  1  0  0  0
   28.8074  -19.6683    0.0000 C   0  0  1  0  0  0
   27.6588  -21.6914    0.0000 C   0  0
   25.3093  -20.3562    0.0000 C   0  0  2  0  0  0
   26.4638  -18.3333    0.0000 C   0  0
   28.8657  -18.3274    0.0000 C   0  0  2  0  0  0
   31.1685  -19.6683    0.0000 C   0  0
   26.4869  -22.3851    0.0000 C   0  0
   25.3268  -21.7088    0.0000 C   0  0  1  0  0  0
   24.1432  -19.6916    0.0000 C   0  0
   25.3034  -19.0153    0.0000 C   0  0
   27.6297  -17.6570    0.0000 C   0  0
   29.9733  -17.6337    0.0000 C   0  0  2  0  0  0
   28.8540  -16.9165    0.0000 C   0  0
   31.1511  -18.3157    0.0000 C   0  0
   24.1549  -22.3967    0.0000 C   0  0
   22.9715  -20.3679    0.0000 C   0  0  2  0  0  0
   29.9676  -16.2228    0.0000 O   0  0
   22.9774  -21.7205    0.0000 C   0  0
   21.7706  -22.4201    0.0000 O   0  0
   21.7499  -19.6660    0.0000 C   0  0
   31.1800  -15.5228    0.0000 C   0  0
   32.3769  -16.2143    0.0000 O   0  0
   33.5896  -15.5146    0.0000 C   0  0
   33.5899  -14.1146    0.0000 C   0  0
   32.3930  -13.4231    0.0000 C   0  0
   31.1804  -14.1228    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
 18 22  1  6
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
M  END
> <Source_Id>
C15422

> <Synonyms>
2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha- androstan-3-one

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC5CCCCO5)[C@@]4(C)CC[C@H]23)CC1=O

> <MMDid>
11160

> <Molecular_Formula>
C25H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.297745

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0  1  0  0  0
   21.1852  -21.8359    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   19.9966  -21.1417    0.0000 C   0  0
   18.7991  -21.8252    0.0000 C   0  0
   20.0035  -19.7401    0.0000 O   0  0
   30.6171  -14.9881    0.0000 C   0  0
   31.8022  -15.6804    0.0000 C   0  0
   30.6244  -13.5804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  1  6
 14 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
C15423

> <Synonyms>
Androst-4-ene-3alpha,17beta-diol diacetate
 3alpha,17beta-Diacetoxyandrost-4-ene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Androst-4-ene-3alpha,17beta-diol diacetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCC2=C1)OC(=O)C

> <MMDid>
11161

> <Molecular_Formula>
C23H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.24571

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0  2  0  0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.9054  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 O   0  0
   21.1084  -22.1040    0.0000 O   0  0
   19.7084  -22.1040    0.0000 P   0  0
   18.3084  -22.1040    0.0000 O   0  0
   19.7084  -20.7040    0.0000 O   0  0
   19.7084  -23.5040    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source_Id>
C15424

> <Synonyms>
Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate
 Estra-1,3,5(10)-triene-3,17beta-diol 3-(dihydrogen phosphate)
 17beta-Estradiol 3-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OP(=O)(O)O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
11162

> <Molecular_Formula>
C18H25O5P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.143962

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   31.2426  -17.0098    0.0000 O   0  0
   32.4431  -16.3289    0.0000 C   0  0
   33.6173  -17.0189    0.0000 C   0  0
   32.3845  -14.9107    0.0000 O   0  0
   34.8257  -16.3334    0.0000 C   0  0
   36.0473  -17.0518    0.0000 C   0  0
   37.2551  -16.3675    0.0000 O   0  0
   36.0358  -18.4799    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
 18 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source_Id>
C15425

> <Synonyms>
21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate
 21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione
 11-Deoxycorticosterone hydrogen succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21-Hydroxypregn-4-ene-3,20-dione hydrogen succinate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O

> <MMDid>
11163

> <Molecular_Formula>
C25H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.23554

$$$$

  SciTegic01210910582D

 12 12  0  0  0  0            999 V2000
   15.6800  -16.0300    0.0000 C   0  0
   15.6800  -17.4300    0.0000 C   0  0
   16.8924  -18.1300    0.0000 O   0  0
   18.1049  -17.4300    0.0000 C   0  0
   18.1049  -16.0300    0.0000 C   0  0
   16.8924  -15.3300    0.0000 O   0  0
   19.3360  -15.3190    0.0000 C   0  0
   14.4676  -18.1300    0.0000 C   0  0
   20.5412  -16.0147    0.0000 Hg  0  0
   22.0735  -15.1919    0.0000 I   0  0
   13.2721  -17.4396    0.0000 Hg  0  0
   12.0847  -18.1251    0.0000 I   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C15426

> <Synonyms>
2,5-Bis[(iodomercuri)methyl]-p-dioxane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-Bis[(iodomercuri)methyl]-p-dioxane

> <Canonical_Smiles>
I[Hg]CC1COC(C[Hg]I)CO1

> <MMDid>
11164

> <Molecular_Formula>
C6H10Hg2I2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
2

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.808646

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   28.0256  -16.8247    0.0000 C   0  0
   26.8382  -17.5232    0.0000 C   0  0
   26.8382  -18.9202    0.0000 C   0  0
   28.0256  -19.6187    0.0000 C   0  0
   29.2829  -18.9202    0.0000 C   0  0
   29.2829  -17.5232    0.0000 C   0  0
   30.4703  -19.6187    0.0000 C   0  0
   25.5809  -16.8946    0.0000 Cl  0  0
   30.4703  -21.0156    0.0000 C   0  0
   31.6577  -21.6443    0.0000 C   0  0
   31.6577  -23.0412    0.0000 C   0  0
   32.9150  -23.8096    0.0000 C   0  0
   34.1024  -23.0412    0.0000 C   0  0
   34.1024  -21.7141    0.0000 C   0  0
   32.8452  -20.9458    0.0000 C   0  0
   35.2899  -23.7397    0.0000 Cl  0  0
   29.2130  -21.7141    0.0000 O   0  0
   31.6577  -18.9202    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
  9 17  1  0
  7 18  1  0
M  END
> <Source_Id>
C15427

> <Synonyms>
2-Amino-1,2-bis(p-chlorophenyl)ethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-1,2-bis(p-chlorophenyl)ethanol

> <Canonical_Smiles>
NC(C(O)c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <MMDid>
11165

> <Molecular_Formula>
C14H13Cl2NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.03741942

$$$$

  SciTegic01210910582D

 67 74  0  0  1  0            999 V2000
   17.8177  -11.9529    0.0000 C   0  0  1  0  0  0
   16.6152  -11.2407    0.0000 C   0  0  2  0  0  0
   17.8001  -13.3421    0.0000 C   0  0
   19.0317  -11.2758    0.0000 C   0  0
   19.0201  -12.6533    0.0000 C   0  0
   15.4011  -11.9180    0.0000 C   0  0
   16.6385   -9.8458    0.0000 C   0  0  2  0  0  0
   16.5861  -14.0309    0.0000 C   0  0
   19.0551   -9.8808    0.0000 C   0  0
   19.0201  -14.0542    0.0000 O   0  0
   20.2400  -11.9471    0.0000 O   0  0
   15.3835  -13.3130    0.0000 C   0  0  1  0  0  0
   14.1929  -11.2116    0.0000 C   0  0
   17.8527   -9.1629    0.0000 C   0  0  1  0  0  0
   15.4303   -9.1219    0.0000 C   0  0
   14.1695  -14.0135    0.0000 C   0  0  1  0  0  0
   15.3661  -14.7139    0.0000 C   0  0
   12.9729  -11.9004    0.0000 C   0  0
   17.8761   -7.7561    0.0000 C   0  0
   12.9612  -13.3013    0.0000 C   0  0  2  0  0  0
   14.1695  -15.4144    0.0000 C   0  0
   14.1578  -13.0909    0.0000 C   0  0
   11.7413  -14.0018    0.0000 C   0  0  2  0  0  0
   12.9495  -16.1089    0.0000 C   0  0
   11.7355  -15.4027    0.0000 C   0  0  1  0  0  0
   10.5389  -13.2954    0.0000 C   0  0
   11.7296  -12.5951    0.0000 C   0  0
   10.5389  -16.1031    0.0000 C   0  0  1  0  0  0
    9.3190  -14.0018    0.0000 C   0  0  2  0  0  0
    9.3190  -15.4027    0.0000 C   0  0  2  0  0  0
    9.8036  -17.3173    0.0000 C   0  0
   11.3791  -17.6673    0.0000 C   0  0
    8.0990  -16.1031    0.0000 O   0  0
    8.0986  -13.2982    0.0000 O   0  0
    8.2392  -17.3080    0.0000 O   0  0
   21.4555  -12.6469    0.0000 C   0  0  2  0  0  0
   21.4566  -14.0696    0.0000 O   0  0
   22.6696  -14.7686    0.0000 C   0  0  1  0  0  0
   23.8815  -14.0677    0.0000 C   0  0  2  0  0  0
   23.8803  -12.6450    0.0000 C   0  0  1  0  0  0
   22.6674  -11.9460    0.0000 C   0  0  1  0  0  0
   22.6665  -10.5701    0.0000 O   0  0
   25.0737  -11.9550    0.0000 O   0  0
   25.0868  -14.7624    0.0000 O   0  0
   22.6707  -16.1700    0.0000 C   0  0
   23.8907  -16.8731    0.0000 O   0  0
   23.8918  -18.2698    0.0000 C   0  0  1  0  0  0
   22.6636  -18.9804    0.0000 C   0  0  1  0  0  0
   22.6649  -20.3804    0.0000 C   0  0  2  0  0  0
   23.8779  -21.0793    0.0000 C   0  0  1  0  0  0
   25.1061  -20.3687    0.0000 C   0  0  2  0  0  0
   25.1048  -18.9687    0.0000 O   0  0
   21.4585  -18.2859    0.0000 O   0  0
   23.8791  -23.6600    0.0000 O   0  0
   26.3375  -21.0785    0.0000 C   0  0
   27.5398  -20.3829    0.0000 O   0  0
   22.6604  -24.3650    0.0000 C   0  0  1  0  0  0
   21.4601  -23.6731    0.0000 C   0  0  1  0  0  0
   20.2482  -24.3741    0.0000 C   0  0  1  0  0  0
   20.2492  -25.7741    0.0000 C   0  0  2  0  0  0
   21.4496  -26.4659    0.0000 C   0  0  1  0  0  0
   22.6615  -25.7650    0.0000 O   0  0
   21.4505  -27.8597    0.0000 C   0  0
   19.0292  -26.4798    0.0000 O   0  0
   19.0155  -23.6637    0.0000 O   0  0
   21.4587  -22.2603    0.0000 O   0  0
   21.4689  -21.0723    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  6
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
  7 15  1  1
 12 16  1  0
 12 17  1  6
 13 18  1  0
 14 19  1  6
 16 20  1  0
 16 21  1  0
 16 22  1  1
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  1
 25 28  1  0
 26 29  1  0
 28 30  1  0
 28 31  1  6
 28 32  1  1
 30 33  1  1
  8 12  1  0
  9 14  1  0
 20 18  1  1
 25 24  1  1
 29 30  1  0
 29 34  1  6
 31 35  1  0
 36 11  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 41  1  0
 41 42  1  6
 40 43  1  1
 39 44  1  6
 38 45  1  1
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 47 52  1  0
 48 53  1  1
 50 54  1  1
 51 55  1  6
 55 56  1  0
 57 54  1  6
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 57 62  1  0
 61 63  1  1
 60 64  1  6
 59 65  1  1
 58 66  1  1
 49 67  1  6
M  END
> <Source_Id>
C15428

> <Synonyms>
Asiaticoside
 Madecassol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Asiaticoside

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)
[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O

> <MMDid>
11166

> <Molecular_Formula>
C48H78O19

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.513735

$$$$

  SciTegic01210910582D

 33 36  0  0  1  0            999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0
   26.6637  -22.0009    0.0000 C   0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0
   25.5624  -18.8134    0.0000 C   0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0
   30.0204  -20.0896    0.0000 C   0  0
   25.5800  -22.6419    0.0000 C   0  0
   24.4728  -22.0126    0.0000 C   0  0
   23.3715  -20.1130    0.0000 C   0  0
   24.4552  -19.2680    0.0000 C   0  0
   26.6754  -18.1667    0.0000 C   0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0
   30.0261  -18.8077    0.0000 C   0  0
   23.3715  -22.6536    0.0000 C   0  0
   22.2876  -20.7423    0.0000 C   0  0
   28.9189  -16.9021    0.0000 C   0  0
   22.2876  -22.0126    0.0000 C   0  0
   30.0087  -16.2845    0.0000 C   0  0
   27.7943  -17.4018    0.0000 C   0  0
   21.0654  -22.7100    0.0000 O   0  0
   24.3454  -18.1167    0.0000 O   0  0
   27.6886  -16.1857    0.0000 O   0  0
   30.2712  -18.0085    0.0000 O   0  0
   31.2425  -17.0098    0.0000 O   0  0
   32.4432  -16.3289    0.0000 C   0  0
   33.6172  -17.0189    0.0000 C   0  0
   32.3846  -14.9107    0.0000 O   0  0
   34.8257  -16.3335    0.0000 C   0  0
   36.0473  -17.0518    0.0000 C   0  0
   37.2551  -16.3675    0.0000 O   0  0
   36.0357  -18.4799    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  2  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  2  0
  6 23  2  0
 18 24  2  0
 14 25  1  6
 20 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source_Id>
C15429

> <Synonyms>
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)
 21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-3,11,20-trione
 Cortisone 21-succinate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
11167

> <Molecular_Formula>
C25H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20972

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   28.2332  -19.3833    0.0000 C   0  0  1  0  0  0
   27.0605  -20.0568    0.0000 C   0  0  1  0  0  0
   28.2391  -18.0365    0.0000 C   0  0  2  0  0  0
   30.5609  -19.4126    0.0000 C   0  0
   25.8936  -19.3660    0.0000 C   0  0  1  0  0  0
   27.0605  -21.4096    0.0000 C   0  0
   27.0837  -17.3512    0.0000 C   0  0
   29.4178  -17.3745    0.0000 C   0  0
   28.2332  -16.6836    0.0000 C   0  0
   30.5790  -18.0653    0.0000 C   0  0
   24.7150  -20.0453    0.0000 C   0  0
   25.8354  -18.0188    0.0000 C   0  0
   25.8818  -22.0774    0.0000 C   0  0
   24.7092  -21.3980    0.0000 C   0  0
   23.5421  -19.3660    0.0000 C   0  0
   23.5421  -22.0715    0.0000 C   0  0
   22.3057  -20.0453    0.0000 C   0  0
   22.2995  -21.3980    0.0000 C   0  0
   29.3656  -15.9605    0.0000 N   0  0
   21.1084  -22.1040    0.0000 O   0  0
   30.5760  -15.2005    0.0000 O   0  0
   31.8200  -15.8586    0.0000 C   0  0
   33.0124  -15.1098    0.0000 C   0  0
   34.2758  -15.7779    0.0000 O   0  0
   33.0311  -13.7222    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source_Id>
C15430

> <Synonyms>
3-Hydroxyestra-1,3,5(10)-trien-17-one O-(carboxymethyl)oxime
 Estrone 17-O-carboxymethyloxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyestra-1,3,5(10)-trien-17-one O-(carboxymethyl)oxime

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC/C/2=N\OCC(=O)O

> <MMDid>
11168

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0  1  0  0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   29.4047  -15.6800    0.0000 O   0  0
   30.7500  -16.7121    0.0000 C   0  0
   32.1023  -16.3497    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 14 20  1  1
 14 21  1  6
 21 22  3  0
M  END
> <Source_Id>
C15431

> <Synonyms>
17-Ethynyl-5alpha-androstan-17beta-ol
 5alpha,17alpha-Pregn-20-yn-17beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-Ethynyl-5alpha-androstan-17beta-ol

> <Canonical_Smiles>
C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C

> <MMDid>
11169

> <Molecular_Formula>
C21H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.245315

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   26.3200  -17.1500    0.0000 C   0  0
   26.3200  -18.4800    0.0000 C   0  0
   27.5100  -19.1800    0.0000 C   0  0
   28.7000  -18.4800    0.0000 C   0  0
   28.7000  -17.1500    0.0000 C   0  0  2  0  0  0
   27.5100  -16.4500    0.0000 C   0  0
   29.9600  -19.1800    0.0000 C   0  0
   31.1500  -18.4800    0.0000 C   0  0
   31.1500  -17.1500    0.0000 C   0  0  2  0  0  0
   29.9600  -16.4500    0.0000 C   0  0  2  0  0  0
   32.4100  -16.4500    0.0000 C   0  0  1  0  0  0
   32.4100  -14.9800    0.0000 C   0  0  2  0  0  0
   31.1500  -14.2800    0.0000 C   0  0
   29.9600  -14.9800    0.0000 C   0  0  2  0  0  0
   33.7400  -16.8700    0.0000 C   0  0
   34.5100  -15.7500    0.0000 C   0  0
   33.7400  -14.5600    0.0000 C   0  0  2  0  0  0
   25.1300  -19.1800    0.0000 O   0  0
   28.7000  -15.7500    0.0000 C   0  0
   28.7000  -14.2800    0.0000 O   0  0
   32.4100  -13.5800    0.0000 C   0  0
   33.7400  -12.8100    0.0000 C   0  0
   29.9600  -17.7800    0.0000 F   0  0
   34.9300  -12.1100    0.0000 O   0  0
   32.5500  -12.1100    0.0000 C   0  0
   35.0700  -14.1400    0.0000 O   0  0
   36.2600  -14.8400    0.0000 C   0  0
   37.5200  -14.1400    0.0000 C   0  0
   36.2600  -16.2400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  2  0
  5 19  1  1
 14 20  1  1
 12 21  1  1
 17 22  1  1
 10 23  1  6
 22 24  2  0
 22 25  1  0
 17 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source_Id>
C15432

> <Synonyms>
Flurogestone acetate
 9alpha-Fluoro-11-hydroxy,17alpha-acetoxyprogesterone
 9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione 17-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flurogestone acetate

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)C

> <MMDid>
11170

> <Molecular_Formula>
C23H31FO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.2155532

$$$$

  SciTegic01210910582D

 22 25  0  0  0  0            999 V2000
   21.6532  -19.2748    0.0000 C   0  0
   21.6532  -20.6773    0.0000 C   0  0
   22.8454  -21.3785    0.0000 C   0  0
   24.0375  -20.6773    0.0000 C   0  0
   24.0375  -19.2748    0.0000 C   0  0
   22.8454  -18.5735    0.0000 C   0  0
   25.2297  -21.3785    0.0000 C   0  0
   26.4919  -20.6773    0.0000 O   0  0
   26.4919  -19.2748    0.0000 C   0  0
   25.2297  -18.5735    0.0000 C   0  0
   27.6841  -18.5735    0.0000 C   0  0
   27.6841  -17.1710    0.0000 C   0  0
   26.4919  -16.4697    0.0000 C   0  0
   25.2297  -17.1710    0.0000 C   0  0
   25.2297  -22.7810    0.0000 O   0  0
   28.8821  -16.4852    0.0000 N   0  0
   30.1953  -17.0751    0.0000 C   0  0
   31.1620  -16.0084    0.0000 C   0  0
   30.4464  -14.7594    0.0000 C   0  0
   29.0373  -15.0540    0.0000 C   0  0
   28.0051  -14.1183    0.0000 O   0  0
   30.4818  -18.4448    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  1  0
 20 21  2  0
 17 22  2  0
M  END
> <Source_Id>
C15433

> <Synonyms>
1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione

> <Canonical_Smiles>
O=C1C=CC(=O)N1c2ccc3c(OC(=O)c4ccccc34)c2

> <MMDid>
11171

> <Molecular_Formula>
C17H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.053159

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   27.0475  -19.7828    0.0000 C   0  0  2  0  0  0
   25.8817  -19.1148    0.0000 C   0  0  1  0  0  0
   28.2197  -19.1026    0.0000 C   0  0  1  0  0  0
   27.0291  -21.1795    0.0000 C   0  0
   24.7218  -19.7950    0.0000 C   0  0  2  0  0  0
   25.8695  -17.7605    0.0000 C   0  0  2  0  0  0
   28.2256  -17.7484    0.0000 C   0  0  2  0  0  0
   30.5637  -19.1086    0.0000 C   0  0
   25.8877  -21.7989    0.0000 C   0  0
   24.7218  -21.1309    0.0000 C   0  0
   23.5801  -19.1391    0.0000 C   0  0
   24.7036  -18.1673    0.0000 C   0  0
   27.0415  -17.0804    0.0000 C   0  0  1  0  0  0
   29.3977  -17.0744    0.0000 C   0  0  2  0  0  0
   28.2255  -16.1363    0.0000 C   0  0
   30.5637  -17.7605    0.0000 C   0  0
   23.5618  -21.8050    0.0000 C   0  0
   22.4203  -19.7950    0.0000 C   0  0
   22.4203  -21.1309    0.0000 C   0  0
   21.1852  -21.8359    0.0000 O   0  0
   24.6846  -17.0852    0.0000 O   0  0
   29.4047  -15.6800    0.0000 O   0  0
   27.0415  -15.6804    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  1
 14 22  1  1
 13 23  1  6
M  END
> <Source_Id>
C15434

> <Synonyms>
11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one
 11beta-Hydroxy-12alpha-methyltestosterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one

> <Canonical_Smiles>
C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]4CC[C@H](O)[C@@]14C

> <MMDid>
11172

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910582D

 63 68  0  0  0  0            999 V2000
   25.4800  -16.6600    0.0000 Sn  0  0
   25.4800  -15.2600    0.0000 C   0  0
   25.4800  -18.0600    0.0000 C   0  0
   24.0800  -16.6600    0.0000 C   0  0
   27.5800  -16.6600    0.0000 O   0  0
   26.6924  -14.5600    0.0000 C   0  0
   24.2676  -18.7600    0.0000 C   0  0
   23.3800  -15.4476    0.0000 C   0  0
   27.6779  -15.3204    0.0000 C   0  0
   26.6925  -13.1602    0.0000 C   0  0
   27.8881  -12.4698    0.0000 C   0  0
   27.8880  -11.0698    0.0000 C   0  0
   26.6755  -10.3699    0.0000 C   0  0
   25.4799  -11.0603    0.0000 C   0  0
   25.4800  -12.4603    0.0000 C   0  0
   21.9802  -15.4476    0.0000 C   0  0
   21.2897  -14.2520    0.0000 C   0  0
   19.8897  -14.2522    0.0000 C   0  0
   19.1899  -15.4647    0.0000 C   0  0
   19.8803  -16.6602    0.0000 C   0  0
   21.2803  -16.6601    0.0000 C   0  0
   23.0721  -18.0696    0.0000 C   0  0
   24.2675  -20.1598    0.0000 C   0  0
   23.0719  -20.8502    0.0000 C   0  0
   23.0720  -22.2502    0.0000 C   0  0
   24.2845  -22.9501    0.0000 C   0  0
   25.4801  -22.2597    0.0000 C   0  0
   25.4800  -20.8597    0.0000 C   0  0
   27.9049  -13.8600    0.0000 C   0  0
   23.0551  -19.4600    0.0000 C   0  0
   23.3677  -14.0953    0.0000 C   0  0
   24.5099  -14.2476    0.0000 C   0  0
   29.4000  -16.6600    0.0000 Sn  0  0
   29.4000  -18.0600    0.0000 C   0  0
   30.8000  -16.6600    0.0000 C   0  0
   29.4000  -15.2600    0.0000 C   0  0
   30.6124  -14.5600    0.0000 C   0  0
   31.5000  -17.8724    0.0000 C   0  0
   28.1876  -18.7600    0.0000 C   0  0
   27.3421  -18.0696    0.0000 C   0  0
   28.1875  -20.1598    0.0000 C   0  0
   26.9919  -20.8502    0.0000 C   0  0
   26.9920  -22.2502    0.0000 C   0  0
   28.2045  -22.9501    0.0000 C   0  0
   29.4001  -22.2597    0.0000 C   0  0
   29.4000  -20.8597    0.0000 C   0  0
   32.8998  -17.8724    0.0000 C   0  0
   33.5903  -19.0680    0.0000 C   0  0
   34.9903  -19.0678    0.0000 C   0  0
   35.6901  -17.8553    0.0000 C   0  0
   34.9997  -16.6598    0.0000 C   0  0
   33.5997  -16.6599    0.0000 C   0  0
   31.8079  -15.6004    0.0000 C   0  0
   30.6125  -13.1602    0.0000 C   0  0
   31.8081  -12.4698    0.0000 C   0  0
   31.8080  -11.0698    0.0000 C   0  0
   30.5955  -10.3699    0.0000 C   0  0
   29.3999  -11.0603    0.0000 C   0  0
   29.4000  -12.4603    0.0000 C   0  0
   31.8249  -13.8600    0.0000 C   0  0
   30.8000  -19.0849    0.0000 C   0  0
   32.0600  -19.2249    0.0000 C   0  0
   26.9751  -19.4600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
  7 22  1  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 35 38  1  0
 34 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 41 46  1  0
 38 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 47 52  1  0
 37 53  1  0
 37 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 54 59  1  0
 37 60  1  0
 38 61  1  0
 38 62  1  0
 39 63  1  0
M  END
> <Source_Id>
C15435

> <Synonyms>
Fenbutatin oxide
 Bis[tris(2-methyl-2-phenylpropyl)tin]oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fenbutatin oxide

> <Canonical_Smiles>
CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c2ccccc2)O[Sn](CC(C)(C)c3ccccc3)(CC(C)(C)c4ccccc4)CC(C)(C)c5ccccc5)c6ccccc6

> <MMDid>
11173

> <Molecular_Formula>
C60H78OSn2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
2

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1054.4096582

$$$$

  SciTegic01210910582D

 24 22  0  0  0  0            999 V2000
   12.2697  -13.7900    0.0000 C   0  0
   13.4822  -13.0900    0.0000 C   0  0
   14.6946  -13.7900    0.0000 C   0  0
   15.9070  -13.0900    0.0000 C   0  0
   17.1195  -13.7900    0.0000 C   0  0
   18.3319  -13.0900    0.0000 C   0  0
   19.5444  -13.7900    0.0000 C   0  0
   20.7568  -13.0900    0.0000 C   0  0
   21.9692  -13.7900    0.0000 C   0  0
   23.1817  -13.0900    0.0000 N   0  3
   24.3941  -13.7900    0.0000 C   0  0
   25.6065  -13.0900    0.0000 C   0  0
   26.8190  -13.7900    0.0000 C   0  0
   28.0314  -13.0900    0.0000 C   0  0
   29.2438  -13.7900    0.0000 C   0  0
   30.4563  -13.0900    0.0000 C   0  0
   31.6687  -13.7900    0.0000 C   0  0
   32.8811  -13.0900    0.0000 C   0  0
   34.0936  -13.7900    0.0000 C   0  0
   11.0426  -13.0814    0.0000 C   0  0
   35.3033  -13.0915    0.0000 C   0  0
   24.1716  -11.8201    0.0000 C   0  0
   22.1093  -11.9000    0.0000 C   0  0
   23.1000  -15.6800    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 19 21  1  0
 10 22  1  0
 10 23  1  0
M  CHG  2  10   1  24  -1
M  END
> <Source_Id>
C15436
D07822

> <Synonyms>
Didecyldimethylammonium chloride
 N-Decyl-N,N-dimethyl-1-decanaminium chloride
Didecyldimethylammonium chloride
 Alfa Bergamon (TN)

> <Source>
KEGG_Compound
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Didecyldimethylammonium chloride

> <Canonical_Smiles>
[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC

> <MMDid>
11174

> <Molecular_Formula>
C22H48ClN

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.34752671

$$$$

  SciTegic01210910582D

 24 27  0  0  0  0            999 V2000
   18.0600  -19.6700    0.0000 C   0  0
   18.0600  -21.0700    0.0000 C   0  0
   19.2724  -21.7700    0.0000 C   0  0
   20.4849  -21.0700    0.0000 C   0  0
   20.4849  -19.6700    0.0000 C   0  0
   19.2724  -18.9700    0.0000 C   0  0
   19.2724  -17.5702    0.0000 C   0  0
   21.7160  -21.7810    0.0000 C   0  0
   16.8476  -21.7700    0.0000 C   0  0
   20.4680  -16.8797    0.0000 C   0  0
   20.4678  -15.4797    0.0000 C   0  0
   19.2553  -14.7799    0.0000 C   0  0
   18.0598  -15.4703    0.0000 C   0  0
   18.0599  -16.8703    0.0000 C   0  0
   21.7157  -23.1699    0.0000 C   0  0
   22.9280  -23.8702    0.0000 C   0  0
   24.1406  -23.1705    0.0000 C   0  0
   24.1409  -21.7816    0.0000 C   0  0
   22.9286  -21.0813    0.0000 C   0  0
   15.6521  -21.0796    0.0000 C   0  0
   14.4396  -21.7795    0.0000 C   0  0
   14.4394  -23.1795    0.0000 C   0  0
   15.6349  -23.8699    0.0000 C   0  0
   16.8474  -23.1700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  2  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9 24  1  0
M  END
> <Source_Id>
C15437

> <Synonyms>
1,3,5-Triphenylcyclohexane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,5-Triphenylcyclohexane

> <Canonical_Smiles>
C1C(CC(CC1c2ccccc2)c3ccccc3)c4ccccc4

> <MMDid>
11175

> <Molecular_Formula>
C24H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.1878

$$$$

  SciTegic01210910582D

 26 26  0  0  0  0            999 V2000
   18.0059  -18.5814    0.0000 C   0  0
   18.0070  -19.9809    0.0000 C   0  0
   19.2171  -17.8808    0.0000 C   0  0
   19.2194  -20.6797    0.0000 C   0  0
   20.4296  -18.5794    0.0000 C   0  0
   20.4308  -19.9789    0.0000 C   0  0
   21.6411  -17.8789    0.0000 C   0  0
   21.6434  -20.6776    0.0000 C   0  0
   22.8535  -18.5776    0.0000 O   0  0
   22.8546  -19.9770    0.0000 O   0  0
   24.0542  -17.8827    0.0000 C   0  0
   25.2775  -18.5877    0.0000 C   0  0
   24.0356  -20.6573    0.0000 C   0  0
   25.2338  -19.9639    0.0000 C   0  0
   21.6400  -16.4547    0.0000 O   0  0
   21.6443  -22.2622    0.0000 O   0  0
   26.5134  -17.8726    0.0000 O   0  0
   27.7316  -18.5744    0.0000 C   0  0
   28.9183  -17.8878    0.0000 C   0  0
   30.1231  -18.5822    0.0000 C   0  0
   26.4399  -20.6582    0.0000 O   0  0
   27.6611  -19.9512    0.0000 C   0  0
   28.8492  -20.6352    0.0000 C   0  0
   30.0504  -19.9396    0.0000 C   0  0
   31.3296  -17.8846    0.0000 C   0  0
   31.2692  -20.6411    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 24 26  1  0
M  END
> <Source_Id>
C15438

> <Synonyms>
Bis(2-butoxyethyl)phthalate
 beta-Butoxyethyl phthalate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bis(2-butoxyethyl)phthalate

> <Canonical_Smiles>
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC

> <MMDid>
11176

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210910582D

 19 19  0  0  0  0            999 V2000
   21.2100  -16.4500    0.0000 C   0  0
   22.4224  -17.1500    0.0000 C   0  0
   19.9976  -17.1500    0.0000 O   0  0
   18.5976  -17.1500    0.0000 P   0  0
   17.1976  -17.1500    0.0000 O   0  0
   18.5976  -15.7500    0.0000 O   0  0
   18.5976  -18.5500    0.0000 O   0  0
   23.6179  -16.4596    0.0000 O   0  0
   24.8053  -17.1451    0.0000 C   0  0
   25.9965  -16.4571    0.0000 C   0  0
   24.8055  -18.5498    0.0000 O   0  0
   27.1860  -17.1438    0.0000 C   0  0
   25.9965  -15.0503    0.0000 C   0  0
   16.5034  -15.9473    0.0000 C   0  0
   17.2021  -14.7374    0.0000 C   0  0
   16.5023  -13.5249    0.0000 C   0  0
   15.1023  -13.5247    0.0000 C   0  0
   14.4036  -14.7346    0.0000 C   0  0
   15.1034  -15.9471    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 10 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
M  END
> <Source_Id>
C15439

> <Synonyms>
2-Methacryloyloxyethyl phenyl phosphate
 Phenyl-P

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methacryloyloxyethyl phenyl phosphate

> <Canonical_Smiles>
CC(=C)C(=O)OCCOP(=O)(O)Oc1ccccc1

> <MMDid>
11177

> <Molecular_Formula>
C12H15O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.060627

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   30.5432  -20.2933    0.0000 C   0  0  1  0  0  0
   29.3705  -20.9668    0.0000 C   0  0  1  0  0  0
   30.5491  -18.9465    0.0000 C   0  0  2  0  0  0
   32.8709  -20.3226    0.0000 C   0  0
   28.2036  -20.2760    0.0000 C   0  0  1  0  0  0
   29.3705  -22.3196    0.0000 C   0  0
   29.3937  -18.2612    0.0000 C   0  0
   31.7278  -18.2845    0.0000 C   0  0  2  0  0  0
   30.5432  -17.5936    0.0000 C   0  0
   32.8890  -18.9753    0.0000 C   0  0
   27.0250  -20.9553    0.0000 C   0  0
   28.1454  -18.9288    0.0000 C   0  0
   28.1918  -22.9874    0.0000 C   0  0  2  0  0  0
   27.0192  -22.3080    0.0000 C   0  0
   25.8521  -20.2760    0.0000 C   0  0
   25.8521  -22.9815    0.0000 C   0  0
   24.6157  -20.9553    0.0000 C   0  0
   24.6095  -22.3080    0.0000 C   0  0
   23.4184  -23.0139    0.0000 O   0  0
   28.1855  -24.3598    0.0000 O   0  0
   31.6756  -16.8705    0.0000 O   0  0
   22.2289  -22.3452    0.0000 C   0  0
   21.0542  -23.0414    0.0000 C   0  0
   22.2824  -20.9308    0.0000 O   0  0
   26.9884  -25.0439    0.0000 C   0  0
   25.8097  -24.3563    0.0000 C   0  0
   27.0517  -26.4595    0.0000 O   0  0
   32.8880  -16.1705    0.0000 C   0  0
   34.1092  -16.8755    0.0000 C   0  0
   32.8881  -14.7701    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  1
  8 21  1  1
 19 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source_Id>
C15440

> <Synonyms>
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](CC[C@@H]23)OC(=O)C)c4ccc(OC(=O)C)cc14

> <MMDid>
11178

> <Molecular_Formula>
C24H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.20424

$$$$

  SciTegic01210910582D

 47 50  0  0  1  0            999 V2000
   42.6229  -22.3674    0.0000 C   0  0  1  0  0  0
   41.4234  -23.0660    0.0000 C   0  0  1  0  0  0
   42.6286  -20.9816    0.0000 C   0  0  1  0  0  0
   45.0332  -22.3732    0.0000 C   0  0
   40.2298  -22.3791    0.0000 C   0  0  1  0  0  0
   41.4058  -24.4867    0.0000 C   0  0
   43.8339  -20.2830    0.0000 C   0  0  2  0  0  0
   41.4177  -20.2889    0.0000 C   0  0
   42.6229  -19.6192    0.0000 C   0  0
   45.0332  -20.9933    0.0000 C   0  0
   39.0362  -23.0777    0.0000 C   0  0  2  0  0  0
   40.2182  -20.9933    0.0000 C   0  0
   40.2357  -25.1272    0.0000 C   0  0
   43.8281  -18.9206    0.0000 C   0  0  1  0  0  0
   39.0362  -24.4459    0.0000 C   0  0
   37.8427  -22.3964    0.0000 C   0  0
   39.0246  -21.7153    0.0000 C   0  0
   44.9984  -18.2452    0.0000 C   0  0
   42.6461  -18.2511    0.0000 C   0  0
   37.8427  -25.1329    0.0000 C   0  0
   36.6783  -23.0777    0.0000 C   0  0
   46.1743  -18.9089    0.0000 C   0  0
   36.6783  -24.4459    0.0000 C   0  0  2  0  0  0
   47.3446  -18.2336    0.0000 C   0  0
   48.5208  -18.9032    0.0000 C   0  0
   49.6911  -18.2219    0.0000 C   0  0
   48.5266  -20.2597    0.0000 C   0  0
   35.4707  -25.1354    0.0000 O   0  0
   34.2738  -24.4366    0.0000 C   0  0
   33.0806  -25.1179    0.0000 C   0  0
   34.2805  -23.0301    0.0000 O   0  0
   31.8976  -24.4300    0.0000 C   0  0
   30.6851  -25.1300    0.0000 C   0  0
   29.4727  -24.4300    0.0000 C   0  0
   28.2603  -25.1300    0.0000 C   0  0
   27.0478  -24.4300    0.0000 C   0  0
   25.8354  -25.1300    0.0000 C   0  0
   24.6230  -24.4300    0.0000 C   0  0
   23.2230  -24.4300    0.0000 C   0  0
   22.0106  -25.1300    0.0000 C   0  0
   20.7754  -24.4166    0.0000 C   0  0
   19.3754  -24.4166    0.0000 C   0  0
   18.1630  -25.1166    0.0000 C   0  0
   16.9321  -24.4054    0.0000 C   0  0
   15.7149  -25.1076    0.0000 C   0  0
   14.4870  -24.3974    0.0000 C   0  0
   13.2623  -25.1029    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 23 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source_Id>
C15441
HMDB00610
LMST01020008

> <Synonyms>
Cholesteryl linoleate
 (Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate
CE(18:2(9Z,12Z))
LMST01020008

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cholesteryl linoleate

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
11179

> <Molecular_Formula>
C45H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.58453

$$$$

  SciTegic01210910582D

 21 24  0  0  1  0            999 V2000
   29.3575  -20.6928    0.0000 C   0  0  2  0  0  0
   28.1917  -20.0248    0.0000 C   0  0  1  0  0  0
   30.5297  -20.0126    0.0000 C   0  0  1  0  0  0
   29.3391  -22.0895    0.0000 C   0  0
   27.0318  -20.7050    0.0000 C   0  0  2  0  0  0
   28.1795  -18.6705    0.0000 C   0  0
   30.5356  -18.6584    0.0000 C   0  0  2  0  0  0
   32.8737  -20.0186    0.0000 C   0  0
   28.1977  -22.7089    0.0000 C   0  0
   27.0318  -22.0409    0.0000 C   0  0
   25.8901  -20.0491    0.0000 C   0  0
   27.0136  -19.0773    0.0000 C   0  0
   29.3515  -17.9904    0.0000 C   0  0
   31.7077  -17.9844    0.0000 C   0  0
   30.5355  -17.0463    0.0000 C   0  0
   32.8737  -18.6705    0.0000 C   0  0  1  0  0  0
   25.8718  -22.7150    0.0000 C   0  0
   24.7303  -20.7050    0.0000 C   0  0
   24.7303  -22.0409    0.0000 C   0  0  2  0  0  0
   23.4952  -22.7459    0.0000 O   0  0
   34.1000  -17.9689    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  2  0
 14 16  1  0
 18 19  1  0
 19 20  1  1
 16 21  1  1
M  END
> <Source_Id>
C15442

> <Synonyms>
5-Androstene-3beta,16beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Androstene-3beta,16beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](O)C2

> <MMDid>
11180

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   30.5432  -20.2933    0.0000 C   0  0  1  0  0  0
   29.3705  -20.9668    0.0000 C   0  0  1  0  0  0
   30.5491  -18.9465    0.0000 C   0  0  2  0  0  0
   32.8709  -20.3226    0.0000 C   0  0
   28.2036  -20.2760    0.0000 C   0  0  1  0  0  0
   29.3705  -22.3196    0.0000 C   0  0
   29.3937  -18.2612    0.0000 C   0  0
   31.7278  -18.2845    0.0000 C   0  0  2  0  0  0
   30.5432  -17.5936    0.0000 C   0  0
   32.8890  -18.9753    0.0000 C   0  0  1  0  0  0
   27.0250  -20.9553    0.0000 C   0  0
   28.2154  -18.9288    0.0000 C   0  0
   28.1918  -22.9874    0.0000 C   0  0
   27.0192  -22.3080    0.0000 C   0  0
   25.8521  -20.2760    0.0000 C   0  0
   25.8521  -22.9815    0.0000 C   0  0
   24.6157  -20.9553    0.0000 C   0  0
   24.6095  -22.3080    0.0000 C   0  0
   31.6756  -16.8705    0.0000 O   0  0
   34.1213  -18.2856    0.0000 O   0  0
   23.4184  -23.0140    0.0000 O   0  0
   22.2289  -22.3452    0.0000 C   0  0
   21.0543  -23.0415    0.0000 C   0  0
   19.8411  -22.3594    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
 11 14  2  0
 11 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  7 12  1  0
  8 10  1  0
 13 14  1  0
 17 18  1  0
  8 19  1  1
 10 20  1  1
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source_Id>
C15443

> <Synonyms>
3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol
 3-(2-Propenyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@H](O)[C@@H]2O

> <MMDid>
11181

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   29.3575  -20.6928    0.0000 C   0  0  2  0  0  0
   28.1917  -20.0248    0.0000 C   0  0  1  0  0  0
   30.5297  -20.0126    0.0000 C   0  0  1  0  0  0
   29.3391  -22.0895    0.0000 C   0  0
   27.0318  -20.7050    0.0000 C   0  0  2  0  0  0
   28.1795  -18.6705    0.0000 C   0  0  2  0  0  0
   30.5356  -18.6584    0.0000 C   0  0  2  0  0  0
   32.8737  -20.0186    0.0000 C   0  0
   28.1977  -22.7089    0.0000 C   0  0
   27.0318  -22.0409    0.0000 C   0  0  2  0  0  0
   25.8901  -20.0491    0.0000 C   0  0
   27.0136  -19.0773    0.0000 C   0  0
   29.3515  -17.9904    0.0000 C   0  0
   31.7077  -17.9844    0.0000 C   0  0  2  0  0  0
   30.5355  -17.0463    0.0000 C   0  0
   32.8737  -18.6705    0.0000 C   0  0
   25.8718  -22.7150    0.0000 C   0  0
   24.7303  -20.7050    0.0000 C   0  0
   24.7303  -22.0409    0.0000 C   0  0
   28.1855  -21.3424    0.0000 F   0  0
   23.4952  -22.7459    0.0000 O   0  0
   26.9946  -17.9952    0.0000 O   0  0
   31.7147  -16.5900    0.0000 O   0  0
   33.0600  -17.6220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  6
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
  2 20  1  6
 19 21  2  0
  6 22  1  1
 14 23  1  1
 14 24  1  6
M  END
> <Source_Id>
C15444

> <Synonyms>
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta- androstan-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
11182

> <Molecular_Formula>
C20H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.2257232

$$$$

  SciTegic01210910582D

 34 39  0  0  1  0            999 V2000
   28.7000  -20.9300    0.0000 C   0  0  1  0  0  0
   27.5800  -21.6300    0.0000 C   0  0  1  0  0  0
   28.7000  -19.6000    0.0000 C   0  0  1  0  0  0
   31.0800  -20.9300    0.0000 C   0  0
   26.3900  -20.9300    0.0000 C   0  0  1  0  0  0
   27.5800  -22.9600    0.0000 C   0  0
   29.8900  -18.9000    0.0000 C   0  0  2  0  0  0
   27.5800  -18.9000    0.0000 C   0  0
   28.7000  -18.2700    0.0000 C   0  0
   31.0800  -19.6000    0.0000 C   0  0
   25.2000  -21.6300    0.0000 C   0  0  2  0  0  0
   26.3900  -19.6000    0.0000 C   0  0
   26.3900  -23.6600    0.0000 C   0  0
   29.8900  -17.5700    0.0000 C   0  0  1  0  0  0
   25.2000  -22.9600    0.0000 C   0  0  1  0  0  0
   24.0800  -20.9300    0.0000 C   0  0
   25.2000  -20.3000    0.0000 C   0  0
   31.0800  -16.8700    0.0000 C   0  0
   28.7000  -16.8700    0.0000 C   0  0
   24.0800  -23.6600    0.0000 C   0  0
   22.8900  -21.6300    0.0000 C   0  0
   32.2700  -17.5700    0.0000 C   0  0
   22.8900  -22.9600    0.0000 C   0  0
   33.5300  -16.8700    0.0000 C   0  0
   34.7200  -17.5700    0.0000 C   0  0
   35.9100  -16.8700    0.0000 C   0  0
   34.7200  -19.1800    0.0000 C   0  0
   20.4651  -21.6300    0.0000 C   0  0
   20.4651  -22.9600    0.0000 C   0  0
   21.6776  -23.6600    0.0000 N   0  0
   19.2527  -20.9300    0.0000 C   0  0
   18.0403  -21.6300    0.0000 C   0  0
   18.0403  -22.9600    0.0000 C   0  0
   19.2527  -23.6600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  2  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 23 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
M  END
> <Source_Id>
C15445

> <Synonyms>
1'H-5alpha-Cholest-2-eno[3,2-b]indole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1'H-5alpha-Cholest-2-eno[3,2-b]indole

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11183

> <Molecular_Formula>
C33H49N

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.386499

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   29.9630  -21.2488    0.0000 C   0  0  2  0  0  0
   28.7795  -20.5900    0.0000 C   0  0  1  0  0  0
   31.1174  -20.5783    0.0000 C   0  0  1  0  0  0
   29.9688  -22.6014    0.0000 C   0  0
   27.6193  -21.2662    0.0000 C   0  0  2  0  0  0
   28.7738  -19.2433    0.0000 C   0  0
   31.1757  -19.2374    0.0000 C   0  0  2  0  0  0
   33.4785  -20.5783    0.0000 C   0  0
   28.7969  -23.2951    0.0000 C   0  0  2  0  0  0
   27.6368  -22.6188    0.0000 C   0  0
   26.4532  -20.6016    0.0000 C   0  0
   27.6134  -19.9253    0.0000 C   0  0
   29.9397  -18.5670    0.0000 C   0  0
   32.2833  -18.5437    0.0000 C   0  0  2  0  0  0
   31.1640  -17.8265    0.0000 C   0  0
   33.4611  -19.2257    0.0000 C   0  0
   26.4649  -23.3067    0.0000 C   0  0
   25.2815  -21.2779    0.0000 C   0  0
   32.2776  -17.1328    0.0000 O   0  0
   25.2874  -22.6305    0.0000 C   0  0
   24.0806  -23.3301    0.0000 O   0  0
   28.8019  -24.7096    0.0000 F   0  0
   33.4901  -16.4328    0.0000 C   0  0
   34.6869  -17.1243    0.0000 C   0  0
   33.4899  -15.0503    0.0000 O   0  0
   35.9125  -16.4166    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
  9 22  1  1
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15446

> <Synonyms>
6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
 6beta-Fluorotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11184

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 26 29  0  0  1  0            999 V2000
   29.9630  -21.2488    0.0000 C   0  0  2  0  0  0
   28.7795  -20.5900    0.0000 C   0  0  1  0  0  0
   31.1174  -20.5783    0.0000 C   0  0  1  0  0  0
   29.9688  -22.6014    0.0000 C   0  0
   27.6193  -21.2662    0.0000 C   0  0  2  0  0  0
   28.7738  -19.2433    0.0000 C   0  0
   31.1757  -19.2374    0.0000 C   0  0  2  0  0  0
   33.4785  -20.5783    0.0000 C   0  0
   28.7969  -23.2951    0.0000 C   0  0
   27.6368  -22.6188    0.0000 C   0  0
   26.4532  -20.6016    0.0000 C   0  0
   27.6134  -19.9253    0.0000 C   0  0
   29.9397  -18.5670    0.0000 C   0  0
   32.2833  -18.5437    0.0000 C   0  0  2  0  0  0
   31.1640  -17.8265    0.0000 C   0  0
   33.4611  -19.2257    0.0000 C   0  0  2  0  0  0
   26.4649  -23.3067    0.0000 C   0  0
   25.2815  -21.2779    0.0000 C   0  0
   32.2776  -17.1328    0.0000 O   0  0
   25.2874  -22.6305    0.0000 C   0  0
   24.0806  -23.3301    0.0000 O   0  0
   34.6580  -18.5256    0.0000 F   0  0
   33.4901  -16.4328    0.0000 C   0  0
   34.6869  -17.1243    0.0000 C   0  0
   33.4899  -15.0503    0.0000 O   0  0
   35.9125  -16.4166    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
 11 18  1  0
 14 19  1  1
 17 20  1  0
 20 21  2  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 20  1  0
 16 22  1  6
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C15447

> <Synonyms>
16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
 16alpha-Fluorotestosterone propionate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate

> <Canonical_Smiles>
CCC(=O)O[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11185

> <Molecular_Formula>
C22H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.2257232

$$$$

  SciTegic01210910582D

 16 18  0  0  1  0            999 V2000
   28.1052  -18.1644    0.0000 C   0  0
   28.1052  -19.5616    0.0000 C   0  0  2  0  0  0
   29.5025  -19.5616    0.0000 C   0  0  1  0  0  0
   29.5025  -18.1644    0.0000 C   0  0
   24.4723  -20.2603    0.0000 C   0  0
   24.4723  -21.6575    0.0000 C   0  0
   25.6600  -22.3562    0.0000 C   0  0
   26.9175  -21.6575    0.0000 C   0  0
   26.9175  -20.2603    0.0000 C   0  0
   25.6600  -19.5616    0.0000 C   0  0
   33.1354  -20.2603    0.0000 C   0  0
   33.1354  -21.6575    0.0000 C   0  0
   31.9477  -22.3562    0.0000 C   0  0
   30.6901  -21.6575    0.0000 C   0  0
   30.6901  -20.2603    0.0000 C   0  0
   31.9477  -19.5616    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2  9  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 15  1  1
M  END
> <Source_Id>
C15449

> <Synonyms>
trans-1,2-Diphenylcyclobutane

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-1,2-Diphenylcyclobutane

> <Canonical_Smiles>
C1C[C@H]([C@@H]1c2ccccc2)c3ccccc3

> <MMDid>
11186

> <Molecular_Formula>
C16H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.1252

$$$$

  SciTegic01210910582D

 25 24  0  0  1  0            999 V2000
   24.9659  -17.0450    0.0000 C   0  0  2  0  0  0
   24.9659  -15.6420    0.0000 C   0  0  2  0  0  0
   23.6315  -15.2084    0.0000 C   0  0  2  0  0  0
   22.8068  -16.3435    0.0000 C   0  0
   23.6315  -17.4786    0.0000 C   0  0  1  0  0  0
   26.1809  -14.9404    0.0000 C   0  0
   27.3961  -15.6420    0.0000 C   0  0
   28.7991  -15.6420    0.0000 C   0  0
   30.0393  -14.9404    0.0000 C   0  0
   31.2545  -15.6420    0.0000 C   0  0
   32.4695  -14.9404    0.0000 C   0  0
   33.6846  -15.6420    0.0000 C   0  0
   34.8997  -14.9404    0.0000 O   0  5
   33.6846  -16.9748    0.0000 O   0  0
   26.1809  -17.7465    0.0000 C   0  0
   27.3961  -17.0450    0.0000 C   0  0
   28.6111  -17.7465    0.0000 C   0  0
   29.8262  -17.0450    0.0000 C   0  0
   31.0413  -17.7465    0.0000 C   0  0
   32.2564  -17.0450    0.0000 C   0  0
   33.4714  -17.7465    0.0000 C   0  0
   34.6865  -17.0450    0.0000 C   0  0
   23.2017  -13.8859    0.0000 O   0  0
   23.2017  -18.8010    0.0000 O   0  0
   36.8900  -14.9800    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  2  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  6
  5 24  1  6
M  CHG  2  13  -1  25   1
M  END
> <Source_Id>
C15450

> <Synonyms>
S 1033
 (5Z,9alpha,11alpha,13E)-9,11-Dihydroxyprosta-5,13-dien-1-oic acid monosodium salt

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S 1033

> <Canonical_Smiles>
[Na+].CCCCCC\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

> <MMDid>
11187

> <Molecular_Formula>
C20H33NaO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.227655

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
    8.7500  -14.7700    0.0000 C   0  0
   10.0100  -14.1400    0.0000 C   0  0
    7.4900  -14.1400    0.0000 C   0  0
    8.7500  -16.1700    0.0000 C   0  0
   10.2900  -12.8100    0.0000 C   0  0
    7.1400  -12.7400    0.0000 C   0  0
    7.5600  -16.8700    0.0000 C   0  0
    9.9400  -16.8700    0.0000 C   0  0
    9.4500  -11.6900    0.0000 C   0  0
   11.6900  -12.4600    0.0000 O   0  0
    8.0500  -11.6900    0.0000 C   0  0
   10.0800  -10.4300    0.0000 O   0  0
   12.6700  -13.5100    0.0000 C   0  0  1  0  0  0
   12.2500  -14.8400    0.0000 C   0  0  1  0  0  0
   13.1600  -15.8900    0.0000 C   0  0  2  0  0  0
   14.5600  -15.5400    0.0000 C   0  0  1  0  0  0
   14.9800  -14.2100    0.0000 C   0  0  2  0  0  0
   14.0000  -13.1600    0.0000 O   0  0
   10.8500  -15.1200    0.0000 O   0  0
   12.7400  -17.2200    0.0000 O   0  0
   15.4700  -16.5900    0.0000 O   0  0
   16.3100  -13.8600    0.0000 C   0  0
   17.2900  -14.9100    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
  9 11  1  0
 13 10  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 14 19  1  1
 15 20  1  6
 16 21  1  1
 17 22  1  6
 22 23  1  0
M  END
> <Source_Id>
C15451

> <Synonyms>
Hinokitiol glucoside
 beta-Thujaplicin 2-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hinokitiol glucoside

> <Canonical_Smiles>
CC(C)C1=CC=CC(=O)C(=C1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
11188

> <Molecular_Formula>
C16H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.136555

$$$$

  SciTegic01210910582D

 18 17  0  0  0  0            999 V2000
   24.4987  -17.7323    0.0000 C   0  0
   24.4987  -19.1333    0.0000 C   0  0
   25.7158  -19.8374    0.0000 C   0  0
   26.9256  -19.1333    0.0000 C   0  0
   26.9256  -17.7323    0.0000 C   0  0
   25.7158  -17.0355    0.0000 C   0  0
   28.1405  -19.8364    0.0000 C   0  0
   29.3540  -19.1314    0.0000 C   0  0
   30.5687  -19.8347    0.0000 C   0  0
   30.5677  -21.2306    0.0000 C   0  0
   31.7823  -21.9268    0.0000 C   0  0
   32.9890  -21.2287    0.0000 C   0  0
   32.9880  -19.8280    0.0000 C   0  0
   31.7803  -19.1248    0.0000 C   0  0
   23.2898  -17.0314    0.0000 N   0  0
   34.1959  -21.9245    0.0000 N   0  0
   27.4061  -22.7909    0.0000 Cl  0  0
   27.4061  -22.7909    0.0000 Cl  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  1 15  1  0
 12 16  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2  17  18
M  SPA   1  1  17
M  SMT   1 2
M  SDI   1  4   26.0400  -23.4500   26.0400  -21.9100
M  SDI   1  4   28.0000  -21.9100   28.0000  -23.4500
M  END
> <Source_Id>
C15452

> <Synonyms>
4,4'-Diaminostilbene dihydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Diaminostilbene dihydrochloride

> <Canonical_Smiles>
Cl.Cl.Nc1ccc(\C=C\c2ccc(N)cc2)cc1

> <MMDid>
11189

> <Molecular_Formula>
C14H16Cl2N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.06905342

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   11.7600  -18.9000    0.0000 C   0  0
   11.7600  -20.3000    0.0000 C   0  0
   12.9724  -21.0000    0.0000 C   0  0
   14.1849  -20.3000    0.0000 C   0  0
   14.1849  -18.9000    0.0000 C   0  0
   12.9724  -18.2000    0.0000 C   0  0
   15.3973  -21.0000    0.0000 C   0  0
   16.6097  -20.3000    0.0000 C   0  0
   16.6097  -18.9000    0.0000 C   0  0
   15.3973  -18.2000    0.0000 C   0  0
   17.8222  -18.2000    0.0000 C   0  0  1  0  0  0
   17.8222  -16.8000    0.0000 C   0  0  1  0  0  0
   16.6097  -16.1000    0.0000 C   0  0
   15.3973  -16.8000    0.0000 C   0  0
   19.0553  -18.9122    0.0000 C   0  0
   20.2615  -18.2160    0.0000 C   0  0
   19.0553  -16.0878    0.0000 C   0  0
   20.2615  -16.7840    0.0000 O   0  0
   19.0550  -14.7001    0.0000 O   0  0
   17.8222  -15.4000    0.0000 C   0  0
   10.5476  -21.0000    0.0000 O   0  0
    9.3521  -20.3096    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 11 15  1  1
 15 16  1  0
 12 17  1  1
 17 18  1  0
 17 19  2  0
 12 20  1  6
  2 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C15453

> <Synonyms>
Doisynoestrol
 cis-1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2- phenanthrenecarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Doisynoestrol

> <Canonical_Smiles>
CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C(=O)O

> <MMDid>
11190

> <Molecular_Formula>
C19H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.156895

$$$$

  SciTegic01210910582D

 21 22  0  0  1  0            999 V2000
   31.8734  -23.7404    0.0000 C   0  0
   33.0059  -23.0177    0.0000 C   0  0
   33.0496  -21.6126    0.0000 C   0  0
   31.8246  -20.9361    0.0000 C   0  0
   30.6222  -21.6588    0.0000 C   0  0
   30.5748  -23.0580    0.0000 C   0  0
   29.4058  -20.9829    0.0000 C   0  0  1  0  0  0
   29.4295  -19.5830    0.0000 C   0  0  1  0  0  0
   28.2101  -18.9023    0.0000 C   0  0
   28.1900  -17.5059    0.0000 C   0  0
   26.9707  -16.8252    0.0000 C   0  0
   25.7716  -17.5407    0.0000 C   0  0
   25.7917  -18.9370    0.0000 C   0  0
   27.0109  -19.6179    0.0000 C   0  0
   30.6335  -18.8629    0.0000 C   0  0
   28.2023  -21.7041    0.0000 C   0  0
   24.5466  -16.8568    0.0000 O   0  0
   31.8590  -19.5456    0.0000 C   0  0
   26.9761  -21.0227    0.0000 C   0  0
   34.2539  -23.7274    0.0000 O   0  0
   35.4427  -23.0305    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  1  1
  1  2  2  0
  7 16  1  6
  7  8  1  0
 12 17  1  0
  2  3  1  0
  8  9  1  0
 15 18  1  0
  3  4  2  0
 16 19  1  0
  2 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C15454

> <Synonyms>
Hexestrol monomethyl ether
 (R*,S*)-4-[1-Ethyl-2-(4-methoxyphenyl)butyl]phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hexestrol monomethyl ether

> <Canonical_Smiles>
CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(OC)cc2

> <MMDid>
11191

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910582D

  7  4  0  0  0  0            999 V2000
   23.8000  -16.1000    0.0000 Mo  0  0
   23.8000  -14.4900    0.0000 O   0  0
   22.2600  -16.1000    0.0000 O   0  0
   23.8000  -17.7100    0.0000 O   0  5
   25.7600  -16.1000    0.0000 O   0  5
   27.3000  -19.5300    0.0000 Na  0  3
   27.3000  -19.5300    0.0000 Na  0  3
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
M  CHG  4   4  -1   5  -1   6   1   7   1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  2   6   7
M  SPA   1  1   6
M  SMT   1 2
M  SDI   1  4   26.4600  -20.5100   26.4600  -18.5500
M  SDI   1  4   28.9100  -18.5500   28.9100  -20.5100
M  END
> <Source_Id>
C15455

> <Synonyms>
Sodium molybdate
 Sodium molybdate(VI)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sodium molybdate

> <Canonical_Smiles>
[Na+].[Na+].[O-][Mo](=O)(=O)[O-]

> <MMDid>
11192

> <Molecular_Formula>
MoNa2O4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.86601

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   29.3575  -20.6928    0.0000 C   0  0  2  0  0  0
   28.1917  -20.0248    0.0000 C   0  0  1  0  0  0
   30.5297  -20.0126    0.0000 C   0  0  1  0  0  0
   29.3391  -22.0895    0.0000 C   0  0
   27.0318  -20.7050    0.0000 C   0  0  2  0  0  0
   28.1795  -18.6705    0.0000 C   0  0  2  0  0  0
   30.5356  -18.6584    0.0000 C   0  0  1  0  0  0
   28.1977  -22.7089    0.0000 C   0  0
   27.0318  -22.0409    0.0000 C   0  0
   25.8901  -20.0491    0.0000 C   0  0
   27.0136  -19.0773    0.0000 C   0  0
   29.3515  -17.9904    0.0000 C   0  0
   30.5355  -17.0463    0.0000 C   0  0
   25.8718  -22.7150    0.0000 C   0  0
   24.7303  -20.7050    0.0000 C   0  0
   24.7303  -22.0409    0.0000 C   0  0
   26.9946  -17.9952    0.0000 O   0  0
   23.4952  -22.7459    0.0000 O   0  0
   31.7391  -20.7179    0.0000 C   0  0
   32.9545  -20.0232    0.0000 C   0  0
   32.9604  -18.6690    0.0000 C   0  0
   31.7511  -17.9637    0.0000 O   0  0
   34.1739  -17.9754    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  9 14  2  0
 10 15  2  0
 14 16  1  0
  7 12  1  0
  8  9  1  0
 15 16  1  0
  6 17  1  1
 16 18  2  0
  3 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 22  1  0
 21 23  2  0
M  END
> <Source_Id>
C15456

> <Synonyms>
11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
11193

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   16.0300  -15.0500    0.0000 C   0  0  1  0  0  0
   17.4300  -15.0500    0.0000 C   0  0  1  0  0  0
   16.7300  -13.8376    0.0000 O   0  0
   14.8176  -15.7500    0.0000 C   0  0
   18.6424  -15.7500    0.0000 C   0  0
   13.6052  -15.0500    0.0000 C   0  0
   12.3927  -15.7500    0.0000 C   0  0
   12.3927  -17.1500    0.0000 C   0  0
   13.6052  -17.8500    0.0000 C   0  0
   14.8176  -17.1500    0.0000 C   0  0
   18.6424  -17.1500    0.0000 C   0  0
   19.8548  -17.8500    0.0000 C   0  0
   21.0673  -17.1500    0.0000 C   0  0
   21.0673  -15.7500    0.0000 C   0  0
   19.8548  -15.0500    0.0000 C   0  0
   22.2818  -17.8512    0.0000 N   0  3
   11.1782  -17.8512    0.0000 O   0  0
    9.9817  -17.1602    0.0000 C   0  0
   23.4783  -17.1602    0.0000 O   0  5
   22.2818  -19.2498    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  3  1  0
  1  4  1  6
  2  5  1  1
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  1  0
 16 19  1  0
 16 20  2  0
M  CHG  2  16   1  19  -1
M  END
> <Source_Id>
C15457

> <Synonyms>
trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane
 trans-4-Methoxy-4'-nitrostilbene oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2O[C@H]2c3ccc(cc3)[N+](=O)[O-]

> <MMDid>
11194

> <Molecular_Formula>
C15H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.084459

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   25.5500  -19.9500    0.0000 C   0  0
   25.5500  -21.3500    0.0000 C   0  0
   26.7624  -22.0500    0.0000 C   0  0
   27.9749  -21.3500    0.0000 C   0  0
   27.9749  -19.9500    0.0000 C   0  0
   26.7624  -19.2500    0.0000 C   0  0
   24.3376  -19.2500    0.0000 C   0  0  1  0  0  0
   23.1421  -19.9404    0.0000 C   0  0  2  0  0  0
   21.9547  -19.2549    0.0000 C   0  0
   21.9546  -17.8502    0.0000 N   0  0
   20.7421  -17.1503    0.0000 C   0  0
   19.5297  -17.8504    0.0000 C   0  0
   19.5299  -19.2551    0.0000 C   0  0
   20.7424  -19.9550    0.0000 C   0  0
   23.1420  -21.3497    0.0000 C   0  0
   21.9506  -22.0378    0.0000 C   0  0
   21.9507  -23.4378    0.0000 C   0  0
   23.1632  -24.1376    0.0000 C   0  0
   24.3547  -23.4496    0.0000 C   0  0
   24.3545  -22.0496    0.0000 C   0  0
   29.2060  -22.0610    0.0000 O   0  0
   30.4112  -21.3653    0.0000 C   0  0
   25.5500  -18.5500    0.0000 C   0  0
   23.6376  -17.7576    0.0000 O   0  0
   25.5500  -17.1500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
  8 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  4 21  1  0
 21 22  1  0
  7 23  1  1
  7 24  1  6
 23 25  1  0
M  END
> <Source_Id>
C15458

> <Synonyms>
(alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2- pyridineethanol

> <Canonical_Smiles>
CC[C@](O)([C@@H](c1ccccc1)c2ccccn2)c3ccc(OC)cc3

> <MMDid>
11195

> <Molecular_Formula>
C22H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.172879

$$$$

  SciTegic01210910582D

 24 27  0  0  1  0            999 V2000
   29.3575  -20.6928    0.0000 C   0  0  2  0  0  0
   28.1917  -20.0248    0.0000 C   0  0  1  0  0  0
   30.5297  -20.0126    0.0000 C   0  0  1  0  0  0
   29.3391  -22.0895    0.0000 C   0  0
   27.0318  -20.7050    0.0000 C   0  0  2  0  0  0
   28.1795  -18.6705    0.0000 C   0  0
   30.5356  -18.6584    0.0000 C   0  0  1  0  0  0
   28.1977  -22.7089    0.0000 C   0  0
   27.0318  -22.0409    0.0000 C   0  0  1  0  0  0
   25.8901  -20.0491    0.0000 C   0  0
   27.0136  -19.0773    0.0000 C   0  0
   29.3515  -17.9904    0.0000 C   0  0
   30.5355  -17.0463    0.0000 C   0  0
   25.8718  -22.7150    0.0000 C   0  0
   24.7303  -20.7050    0.0000 C   0  0
   24.7303  -22.0409    0.0000 C   0  0
   23.5126  -19.9945    0.0000 C   0  0
   22.2917  -20.6919    0.0000 O   0  0
   23.4952  -22.7459    0.0000 O   0  0
   31.7391  -20.7179    0.0000 C   0  0
   32.9545  -20.0232    0.0000 C   0  0
   32.9604  -18.6690    0.0000 C   0  0
   31.7511  -17.9637    0.0000 O   0  0
   34.1739  -17.9754    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  1
  6 12  1  0
  7 13  1  1
  9 14  1  1
 10 15  1  0
 14 16  1  0
  7 12  1  0
  8  9  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 16 19  2  0
  3 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 23  1  0
 22 24  2  0
M  END
> <Source_Id>
C15459

> <Synonyms>
13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan- 17-oic acid, delta-lactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(=C/O)\C[C@]34C)[C@@H]1CCC(=O)O2

> <MMDid>
11196

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910582D

 22 25  0  0  1  0            999 V2000
   29.3575  -20.6928    0.0000 C   0  0  2  0  0  0
   28.1917  -20.0248    0.0000 C   0  0
   30.5297  -20.0126    0.0000 C   0  0  1  0  0  0
   29.3391  -22.0895    0.0000 C   0  0
   27.0318  -20.7050    0.0000 C   0  0  2  0  0  0
   28.1795  -18.6705    0.0000 C   0  0
   30.5356  -18.6584    0.0000 C   0  0  2  0  0  0
   32.8737  -20.0186    0.0000 C   0  0
   28.1977  -22.7089    0.0000 C   0  0
   27.0318  -22.0409    0.0000 C   0  0  1  0  0  0
   25.8901  -20.0491    0.0000 C   0  0
   27.0136  -19.0773    0.0000 C   0  0
   29.3515  -17.9904    0.0000 C   0  0
   31.7077  -17.9844    0.0000 C   0  0  2  0  0  0
   30.5355  -17.0463    0.0000 C   0  0
   32.8737  -18.6705    0.0000 C   0  0
   25.8718  -22.7150    0.0000 C   0  0
   24.7303  -20.7050    0.0000 C   0  0
   24.7303  -22.0409    0.0000 C   0  0
   23.4952  -22.7459    0.0000 O   0  0
   31.7147  -16.5900    0.0000 O   0  0
   33.0600  -17.6220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  1
 11 18  1  0
 17 19  1  0
  7 13  1  0
  9 10  1  0
 14 16  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  1
 14 22  1  6
M  END
> <Source_Id>
C15460

> <Synonyms>
17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
11197

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910582D

 33 38  0  0  0  0            999 V2000
   13.3700  -17.0100    0.0000 C   0  0
   13.3700  -18.4100    0.0000 C   0  0
   14.5824  -19.1100    0.0000 C   0  0
   15.7949  -18.4100    0.0000 C   0  0
   15.7949  -17.0100    0.0000 C   0  0
   14.5824  -16.3100    0.0000 C   0  0
   17.0073  -19.1100    0.0000 C   0  0
   18.2197  -18.4100    0.0000 C   0  0
   18.2197  -17.0100    0.0000 C   0  0
   17.0073  -16.3100    0.0000 C   0  0
   19.4322  -16.3100    0.0000 C   0  0
   19.4322  -14.9100    0.0000 C   0  0
   18.2197  -14.2100    0.0000 C   0  0
   17.0073  -14.9100    0.0000 C   0  0
   21.8570  -16.3100    0.0000 C   0  0
   21.8570  -14.9100    0.0000 C   0  0
   20.6446  -14.2100    0.0000 C   0  0
   20.6446  -12.8100    0.0000 C   0  0
   12.1576  -19.1100    0.0000 O   0  0
   21.8611  -12.1077    0.0000 C   0  0
   19.4362  -12.1123    0.0000 O   0  0
   10.9621  -18.4196    0.0000 C   0  0
    9.7747  -19.1051    0.0000 C   0  0
   10.9620  -17.0103    0.0000 O   0  0
   19.4322  -13.5100    0.0000 C   0  0
   16.3260  -17.4890    0.0000 C   0  0
   17.2397  -17.0100    0.0000 C   0  0
   17.2984  -20.4794    0.0000 C   0  0
   18.6907  -20.6257    0.0000 O   0  0
   19.2601  -19.3468    0.0000 C   0  0
   16.3425  -21.5406    0.0000 O   0  0
   20.6250  -19.0565    0.0000 O   0  0
   15.7949  -15.6100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  0
  2 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 12 25  1  0
  4 26  1  0
  9 27  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
  8 30  1  0
 28 31  2  0
 30 32  2  0
  5 33  1  0
M  END
> <Source_Id>
C15461

> <Synonyms>
17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17- dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno- 15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate

> <Canonical_Smiles>
CC(=O)OC1CCC2(C)C3=CCC4(C)C(CCC4C35C=CC2(C1)C6C5C(=O)OC6=O)C(=O)C

> <MMDid>
11198

> <Molecular_Formula>
C27H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.21989

$$$$

  SciTegic01210910582D

 19 21  0  0  1  0            999 V2000
   24.5410  -21.3208    0.0000 C   0  0
   24.5410  -22.7238    0.0000 C   0  0
   25.7559  -23.4253    0.0000 C   0  0
   26.9710  -22.7238    0.0000 C   0  0
   26.9710  -21.3208    0.0000 C   0  0
   25.7559  -20.6193    0.0000 C   0  0
   28.1860  -23.4253    0.0000 C   0  0
   29.4010  -22.7238    0.0000 C   0  0
   29.4010  -21.3208    0.0000 N   0  0
   28.1860  -20.6193    0.0000 C   0  0  1  0  0  0
   30.6161  -20.6193    0.0000 C   0  0
   30.6161  -19.2163    0.0000 C   0  0  1  0  0  0
   29.4010  -18.5148    0.0000 C   0  0
   28.1860  -19.2163    0.0000 C   0  0
   31.8518  -18.5026    0.0000 C   0  0
   33.0605  -19.2003    0.0000 O   0  0
   31.8515  -17.1120    0.0000 O   0  0
   23.3260  -23.4253    0.0000 O   0  0
   22.1279  -22.7334    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  6
 12 15  1  1
 15 16  1  0
 15 17  2  0
  2 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C15462

> <Synonyms>
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3- carboxylic acid

> <Canonical_Smiles>
COc1ccc2[C@@H]3CC[C@H](CN3CCc2c1)C(=O)O

> <MMDid>
11199

> <Molecular_Formula>
C15H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.136494

$$$$

  SciTegic01210910582D

 20 21  0  0  1  0            999 V2000
   31.2617  -23.7144    0.0000 C   0  0
   32.4591  -22.9947    0.0000 C   0  0
   32.5027  -21.5956    0.0000 C   0  0
   31.2131  -20.9219    0.0000 C   0  0
   30.0158  -21.6416    0.0000 C   0  0
   30.0386  -23.0349    0.0000 C   0  0
   28.8745  -20.9685    0.0000 C   0  0  1  0  0  0
   28.8281  -19.5745    0.0000 C   0  0  1  0  0  0
   27.6138  -18.8967    0.0000 C   0  0
   27.5938  -17.5061    0.0000 C   0  0
   26.3796  -16.8283    0.0000 C   0  0
   25.1855  -17.5408    0.0000 C   0  0
   25.2055  -18.9312    0.0000 C   0  0
   26.4197  -19.6092    0.0000 C   0  0
   30.0270  -18.8574    0.0000 C   0  0
   27.6061  -21.6867    0.0000 C   0  0
   23.9656  -16.8598    0.0000 O   0  0
   33.6815  -23.6713    0.0000 F   0  0
   31.2474  -19.5373    0.0000 C   0  0
   26.3850  -21.0081    0.0000 C   0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  1  1
  1  2  2  0
  7 16  1  6
  7  8  1  0
 12 17  1  0
  2  3  1  0
  2 18  1  0
  8  9  1  0
 15 19  1  0
  3  4  2  0
 16 20  1  0
M  END
> <Source_Id>
C15463

> <Synonyms>
(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol

> <Canonical_Smiles>
CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(F)cc2

> <MMDid>
11200

> <Molecular_Formula>
C18H21FO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.1576432

$$$$

  SciTegic01210910582D

 18 18  0  0  0  0            999 V2000
   30.9499  -27.2417    0.0000 C   0  0
   32.3509  -27.2417    0.0000 C   0  0
   32.7838  -25.9092    0.0000 C   0  0
   31.6504  -25.0857    0.0000 C   0  0
   30.5170  -25.9092    0.0000 C   0  0
   33.9724  -25.2000    0.0000 C   0  0
   35.1849  -25.9000    0.0000 C   0  0
   36.3973  -25.2000    0.0000 C   0  0
   37.6097  -25.9000    0.0000 C   0  0
   38.8222  -25.2000    0.0000 C   0  0
   40.0346  -25.9000    0.0000 C   0  0
   41.2470  -25.2000    0.0000 C   0  0
   42.4595  -25.9000    0.0000 C   0  0
   43.6719  -25.2000    0.0000 C   0  0
   44.8844  -25.9000    0.0000 C   0  0
   46.0968  -25.2000    0.0000 C   0  0
   47.3339  -25.9146    0.0000 C   0  0
   46.0970  -23.8004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C15464

> <Synonyms>
(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCC1CCC=C1

> <MMDid>
11201

> <Molecular_Formula>
C17H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.229665

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   30.3595  -27.2633    0.0000 C   0  0
   31.7708  -27.2633    0.0000 C   0  0
   32.2069  -25.9210    0.0000 C   0  0
   31.0651  -25.0914    0.0000 C   0  0
   29.9234  -25.9210    0.0000 C   0  0
   29.9234  -24.5107    0.0000 O   0  0
   33.4124  -25.2000    0.0000 C   0  0
   34.6249  -25.9000    0.0000 C   0  0
   35.8373  -25.2000    0.0000 C   0  0
   37.0497  -25.9000    0.0000 C   0  0
   38.2622  -25.2000    0.0000 C   0  0
   39.4746  -25.9000    0.0000 C   0  0
   40.6870  -25.2000    0.0000 C   0  0
   41.8995  -25.9000    0.0000 C   0  0
   43.1119  -25.2000    0.0000 C   0  0
   44.3244  -25.9000    0.0000 C   0  0
   45.5368  -25.2000    0.0000 C   0  0
   46.7492  -25.9000    0.0000 O   0  0
   47.9697  -25.1953    0.0000 C   0  0
   45.5368  -23.8004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
M  END
> <Source_Id>
C15465

> <Synonyms>
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester

> <Canonical_Smiles>
COC(=O)CCCCCCCCCCC1CCC2OC12

> <MMDid>
11202

> <Molecular_Formula>
C17H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.219495

$$$$

  SciTegic01210910582D

 23 25  0  0  0  0            999 V2000
   24.0608  -21.0648    0.0000 C   0  0
   24.0608  -22.4600    0.0000 C   0  0
   25.2468  -23.1576    0.0000 C   0  0
   26.4328  -22.4600    0.0000 C   0  0
   26.4328  -21.0648    0.0000 C   0  0
   25.2468  -20.3671    0.0000 C   0  0
   27.6188  -23.1576    0.0000 C   0  0
   28.8744  -22.4600    0.0000 O   0  0
   28.8744  -21.0648    0.0000 C   0  0
   27.6188  -20.3671    0.0000 C   0  0
   30.0604  -20.3671    0.0000 C   0  0
   30.0604  -18.9719    0.0000 C   0  0
   28.8744  -18.2742    0.0000 C   0  0
   27.6188  -18.9719    0.0000 C   0  0
   27.6188  -24.5528    0.0000 O   0  0
   31.2522  -18.2897    0.0000 N   0  0
   32.4295  -18.9751    0.0000 C   0  0
   33.6319  -18.2866    0.0000 C   0  0
   32.4244  -20.3699    0.0000 O   0  0
   34.8108  -18.9729    0.0000 C   0  0
   34.8058  -20.3699    0.0000 C   0  0
   33.5790  -21.0725    0.0000 O   0  0
   36.0039  -21.0674    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
  7 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Source_Id>
C15466

> <Synonyms>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)Nc1ccc2c(OC(=O)c3ccccc23)c1

> <MMDid>
11203

> <Molecular_Formula>
C17H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.063724

$$$$

  SciTegic01210910582D

 25 30  0  0  1  0            999 V2000
   29.1040  -21.5854    0.0000 C   0  0  2  0  0  0
   27.9622  -20.9432    0.0000 C   0  0  1  0  0  0
   30.2458  -20.9432    0.0000 C   0  0  1  0  0  0
   29.1040  -22.8700    0.0000 C   0  0
   26.8917  -21.5854    0.0000 C   0  0  2  0  0  0
   27.9622  -19.6586    0.0000 C   0  0
   30.2458  -19.6586    0.0000 C   0  0  2  0  0  0
   32.5294  -20.9432    0.0000 C   0  0
   27.9622  -23.5123    0.0000 C   0  0  2  0  0  0
   26.8917  -22.8700    0.0000 C   0  0
   25.7499  -20.9432    0.0000 C   0  0
   26.8203  -20.0868    0.0000 C   0  0
   29.1040  -19.0164    0.0000 C   0  0
   31.3876  -18.9449    0.0000 C   0  0  1  0  0  0
   32.5294  -19.6586    0.0000 C   0  0
   25.7499  -23.5836    0.0000 C   0  0
   24.6080  -21.5854    0.0000 C   0  0
   24.6080  -22.8700    0.0000 C   0  0
   29.4608  -18.3027    0.0000 C   0  0
   30.6027  -16.7327    0.0000 C   0  0
   30.1744  -18.0885    0.0000 C   0  0
   32.4581  -18.0885    0.0000 O   0  0
   32.0299  -16.7327    0.0000 C   0  0
   32.8736  -15.5815    0.0000 O   0  0
   28.0108  -24.9087    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 18 16  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 18  1  0
  7 19  1  1
 20 21  2  0
 14 21  1  6
 14 22  1  1
 22 23  1  0
 20 23  1  0
 23 24  2  0
 18 10  1  0
  9 25  1  1
M  END
> <Source_Id>
C15467

> <Synonyms>
6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21- carboxylic acid, gamma-lactone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C45CC4CC[C@]35C)[C@@H]1CC[C@]26OC(=O)C=C6

> <MMDid>
11204

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910582D

 23 27  0  0  1  0            999 V2000
   28.9970  -21.6406    0.0000 C   0  0  2  0  0  0
   27.8783  -21.0054    0.0000 C   0  0  1  0  0  0
   30.1043  -20.9937    0.0000 C   0  0  1  0  0  0
   28.9737  -22.9109    0.0000 C   0  0
   26.7828  -21.6523    0.0000 C   0  0  2  0  0  0
   27.8724  -19.7234    0.0000 C   0  0
   30.1043  -19.7118    0.0000 C   0  0  2  0  0  0
   32.3304  -20.9996    0.0000 C   0  0
   27.8900  -23.5519    0.0000 C   0  0  2  0  0  0
   26.7828  -22.9226    0.0000 C   0  0
   25.6815  -21.0230    0.0000 C   0  0
   26.7652  -20.1780    0.0000 C   0  0
   28.9854  -19.0767    0.0000 C   0  0
   31.2289  -19.0708    0.0000 C   0  0  2  0  0  0
   32.3361  -19.7177    0.0000 C   0  0
   25.6815  -23.5636    0.0000 C   0  0
   24.5976  -21.6523    0.0000 C   0  0
   31.2289  -17.8121    0.0000 O   0  0
   24.5976  -22.9226    0.0000 C   0  0
   30.1043  -18.3118    0.0000 C   0  0
   27.8900  -24.9519    0.0000 O   0  0
   32.5812  -18.7085    0.0000 C   0  0
   33.9335  -18.3461    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 20  1  1
 19 10  1  0
  9 21  1  1
 14 22  1  6
 22 23  3  0
M  END
> <Source_Id>
C15468

> <Synonyms>
3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C45CC4CC[C@]35C)[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
11205

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   11.6900  -10.9900    0.0000 Bi  0  0
M  END
> <Source_Id>
C15471
HMDB02196

> <Synonyms>
Bismuth
Bismuth

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Bismuth

> <Canonical_Smiles>
[Bi]

> <MMDid>
11206

> <Molecular_Formula>
Bi

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.980383

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   15.0500  -14.4200    0.0000 Ge  0  0
M  END
> <Source_Id>
C15472
HMDB02501

> <Synonyms>
Germanium
Germanium

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Germanium

> <Canonical_Smiles>
[Ge]

> <MMDid>
11207

> <Molecular_Formula>
Ge

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
1

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
69.9242504

$$$$

  SciTegic01210910582D

  1  0  0  0  0  0            999 V2000
   11.8300  -15.4700    0.0000 Li  0  0
M  END
> <Source_Id>
C15473
HMDB05949

> <Synonyms>
Lithium
Lithium

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Lithium

> <Canonical_Smiles>
[Li]

> <MMDid>
11208

> <Molecular_Formula>
Li

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
1

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
7.016004

$$$$

  SciTegic01210910582D

  9  9  0  0  0  0            999 V2000
   35.2742  -18.7137    0.0000 C   0  0
   36.5405  -18.1262    0.0000 C   0  0
   37.7974  -18.7442    0.0000 C   0  0
   38.0940  -20.1023    0.0000 C   0  0
   34.9493  -20.0847    0.0000 C   0  0
   37.2169  -21.1968    0.0000 C   0  0
   35.8156  -21.1850    0.0000 C   0  0
   36.5563  -16.7301    0.0000 O   0  0
   38.8935  -17.8858    0.0000 O   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  2  8  2  0
  3  9  1  0
M  END
> <Source_Id>
C15474
CPD-7024

> <Synonyms>
Tropolone
tropolone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Tropolone

> <Canonical_Smiles>
OC1=CC=CC=CC1=O

> <MMDid>
11209

> <Molecular_Formula>
C7H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.03678

$$$$

  SciTegic01210910582D

 13 13  0  0  0  0            999 V2000
   23.8000  -16.5900    0.0000 C   0  0
   23.8000  -17.9900    0.0000 C   0  0
   25.0124  -18.6900    0.0000 C   0  0
   26.2249  -17.9900    0.0000 C   0  0
   26.2249  -16.5900    0.0000 C   0  0
   25.0124  -15.8900    0.0000 C   0  0
   27.4560  -18.7010    0.0000 O   0  0
   22.5876  -15.8900    0.0000 C   0  0
   21.3921  -16.5804    0.0000 C   0  0
   20.2047  -15.8949    0.0000 C   0  0
   21.3920  -17.9897    0.0000 C   0  0
   22.5875  -14.4902    0.0000 O   0  0
   25.0124  -20.0898    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
  3 13  1  0
M  END
> <Source_Id>
C15475

> <Synonyms>
U 0521

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
U 0521

> <Canonical_Smiles>
CC(C)C(=O)c1ccc(O)c(O)c1

> <MMDid>
11210

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910582D

 13 13  0  0  1  0            999 V2000
   20.5092  -18.4508    0.0000 C   0  0
   21.7110  -17.7506    0.0000 C   0  0
   20.5092  -19.8511    0.0000 C   0  0
   19.3015  -17.7506    0.0000 C   0  0
   22.9247  -18.4391    0.0000 C   0  0  2  0  0  0
   19.3015  -20.5570    0.0000 C   0  0
   18.0820  -18.4508    0.0000 C   0  0
   22.9304  -19.8451    0.0000 N   0  0
   24.1382  -17.7389    0.0000 C   0  0
   18.0820  -19.8511    0.0000 C   0  0
   24.1382  -20.5336    0.0000 C   0  0
   25.3518  -19.8277    0.0000 C   0  0
   26.5667  -19.1389    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  1
  5  9  1  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  3  0
  7 10  2  0
M  END
> <Source_Id>
C15476

> <Synonyms>
Norselegiline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Norselegiline

> <Canonical_Smiles>
C[C@H](Cc1ccccc1)NCC#C

> <MMDid>
11211

> <Molecular_Formula>
C12H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.120449

$$$$

  SciTegic01210910582D

 16 16  0  0  0  0            999 V2000
   24.8992  -20.1410    0.0000 C   0  0
   24.8992  -21.5396    0.0000 C   0  0
   26.1104  -22.2389    0.0000 C   0  0
   27.3217  -21.5396    0.0000 C   0  0
   27.3217  -20.1410    0.0000 C   0  0
   26.1104  -19.4417    0.0000 N   0  0
   28.5515  -19.4307    0.0000 O   0  0
   23.6881  -19.4417    0.0000 N   0  0
   22.4768  -20.1410    0.0000 C   0  0
   21.2656  -19.4417    0.0000 N   0  0
   20.0545  -20.1410    0.0000 C   0  0
   18.8432  -19.4417    0.0000 C   0  0
   17.6320  -20.1410    0.0000 C   0  0
   21.2656  -18.0431    0.0000 C   0  0
   20.0524  -17.3427    0.0000 C   0  0
   20.0524  -15.9455    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source_Id>
C15477

> <Synonyms>
CGP 28014

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CGP 28014

> <Canonical_Smiles>
CCCN(CCC)\C=N\C1=CC=CC(=O)N1

> <MMDid>
11212

> <Molecular_Formula>
C12H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.152812

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   34.7900  -21.2100    0.0000 C   0  0  2  0  0  0
   36.0024  -20.5100    0.0000 C   0  0  2  0  0  0
   36.0024  -19.1100    0.0000 C   0  0  3  0  0  0
   34.7900  -18.4100    0.0000 O   0  0
   33.5776  -19.1100    0.0000 C   0  0  1  0  0  0
   33.5776  -20.5100    0.0000 C   0  0  2  0  0  0
   37.1979  -18.4196    0.0000 O   0  0
   37.1979  -21.2004    0.0000 N   0  0
   34.7900  -22.6100    0.0000 O   0  0
   32.3821  -21.2004    0.0000 O   0  0
   32.3821  -18.4196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  3  7  1  4
  2  8  1  6
  1  9  1  1
  6 10  1  1
  5 11  1  1
M  END
> <Source_Id>
C15478

> <Synonyms>
D-Fucosamine
 2-Amino-2,6-dideoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Fucosamine

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@H]1O

> <MMDid>
11213

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910582D

 11 11  0  0  1  0            999 V2000
   36.5342  -24.8781    0.0000 C   0  0  1  0  0  0
   35.3158  -24.1752    0.0000 C   0  0  1  0  0  0
   37.7583  -24.1752    0.0000 C   0  0  2  0  0  0
   36.5342  -26.2780    0.0000 O   0  0
   35.3158  -22.7694    0.0000 C   0  0  2  0  0  0
   34.1209  -24.8781    0.0000 O   0  0
   37.7583  -22.7694    0.0000 C   0  0  3  0  0  0
   38.9708  -24.8781    0.0000 N   0  0
   36.5342  -22.0782    0.0000 O   0  0
   34.1209  -22.0782    0.0000 C   0  0
   38.9708  -22.0782    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  4
  7  9  1  0
M  END
> <Source_Id>
C15479

> <Synonyms>
D-Quinovosamine
 2-Amino-2,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Quinovosamine

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
11214

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   36.5771  -24.8880    0.0000 C   0  0  2  0  0  0
   37.7957  -24.1844    0.0000 C   0  0  2  0  0  0
   37.7957  -22.7773    0.0000 C   0  0  3  0  0  0
   36.5771  -22.0737    0.0000 O   0  0
   35.3585  -22.7773    0.0000 C   0  0  1  0  0  0
   35.3585  -24.1844    0.0000 C   0  0  2  0  0  0
   38.9972  -22.0834    0.0000 O   0  0
   38.9731  -24.8738    0.0000 N   0  0
   36.5771  -26.2951    0.0000 O   0  0
   34.1569  -24.8783    0.0000 O   0  0
   34.1569  -22.0834    0.0000 C   0  0
   40.2987  -25.3474    0.0000 C   0  0
   40.5525  -26.7406    0.0000 O   0  0
   41.3841  -24.4250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  3  7  1  4
  2  8  1  6
  1  9  1  1
  6 10  1  1
  5 11  1  1
  8 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C15480

> <Synonyms>
N-Acetyl-D-fucosamine
 2-Acetamido-2,6-dideoxy-D-galactose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-fucosamine

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]1O

> <MMDid>
11215

> <Molecular_Formula>
C8H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.095024

$$$$

  SciTegic01210910582D

 14 14  0  0  1  0            999 V2000
   36.5338  -24.8779    0.0000 C   0  0  1  0  0  0
   35.3155  -24.1750    0.0000 C   0  0  1  0  0  0
   37.7579  -24.1750    0.0000 C   0  0  2  0  0  0
   36.5338  -26.2777    0.0000 O   0  0
   35.3155  -22.7692    0.0000 C   0  0  2  0  0  0
   34.1206  -24.8779    0.0000 O   0  0
   37.7579  -22.7692    0.0000 C   0  0  3  0  0  0
   38.9610  -24.8321    0.0000 N   0  0
   36.5338  -22.0780    0.0000 O   0  0
   34.1206  -22.0780    0.0000 C   0  0
   38.9704  -22.0780    0.0000 O   0  0
   39.7470  -26.0277    0.0000 C   0  0
   39.1337  -27.2480    0.0000 O   0  0
   41.1591  -25.9462    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  4
  7  9  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source_Id>
C15481

> <Synonyms>
N-Acetyl-D-quinovosamine
 2-Acetamido-2,6-dideoxy-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-D-quinovosamine

> <Canonical_Smiles>
C[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O

> <MMDid>
11216

> <Molecular_Formula>
C8H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.095024

$$$$

  SciTegic01210910582D

100103  0  0  1  0            999 V2000
   15.1275  -15.7425    0.0000 N   0  0
   16.3104  -15.0554    0.0000 C   0  0  2  0  0  0
   17.5004  -15.7354    0.0000 C   0  0
   18.6834  -15.0484    0.0000 N   0  0
   19.8734  -15.7284    0.0000 C   0  0  1  0  0  0
   21.0634  -15.0412    0.0000 C   0  0
   22.2462  -15.7212    0.0000 N   0  0
   23.4362  -15.0341    0.0000 C   0  0  2  0  0  0
   24.6191  -15.7141    0.0000 C   0  0
   26.0216  -14.9775    0.0000 N   0  0
   27.8279  -15.8134    0.0000 C   0  0  2  0  0  0
   28.9896  -14.9562    0.0000 C   0  0
   30.4487  -15.6504    0.0000 N   0  0
   31.7662  -14.7509    0.0000 C   0  0  1  0  0  0
   33.0200  -15.5159    0.0000 C   0  0
   34.2666  -14.6800    0.0000 N   0  0
   35.7259  -15.5725    0.0000 C   0  0  1  0  0  0
   36.9087  -14.8854    0.0000 C   0  0
   16.3073  -13.6812    0.0000 C   0  0
   17.4992  -12.9916    0.0000 C   0  0
   17.4677  -11.5973    0.0000 C   0  0
   18.7153  -12.9888    0.0000 C   0  0
   17.5034  -17.1096    0.0000 O   0  0
   19.8764  -17.1025    0.0000 C   0  0
   21.0603  -13.6671    0.0000 O   0  0
   23.4332  -13.6600    0.0000 C   0  0
   24.6251  -12.9703    0.0000 C   0  0
   22.4011  -12.6427    0.0000 C   0  0
   24.6218  -11.5960    0.0000 C   0  0
   28.9228  -13.4191    0.0000 O   0  0
   31.7773  -13.5325    0.0000 C   0  0
   32.9692  -12.8428    0.0000 C   0  0
   32.9661  -11.4685    0.0000 C   0  0
   31.7712  -10.7841    0.0000 N   0  0
   38.1030  -15.5710    0.0000 C   0  0
   36.9070  -13.5112    0.0000 C   0  0
   39.2954  -14.8825    0.0000 C   0  0
   35.7359  -16.6987    0.0000 C   0  0
   34.5796  -17.7427    0.0000 N   0  0
   37.2567  -17.2557    0.0000 O   0  0
   33.0234  -16.8387    0.0000 O   0  0
   35.7374  -18.9276    0.0000 C   0  0  1  0  0  0
   35.7354  -20.2458    0.0000 C   0  0
   37.0073  -18.2383    0.0000 C   0  0
   38.2019  -18.9230    0.0000 C   0  0
   39.3870  -18.2337    0.0000 C   0  0
   38.2046  -20.2971    0.0000 C   0  0
   39.3921  -20.9821    0.0000 C   0  0
   40.5843  -20.2927    0.0000 C   0  0
   40.5816  -18.9184    0.0000 C   0  0
   36.7940  -20.9824    0.0000 N   0  0
   34.4131  -20.6592    0.0000 O   0  0
   36.7919  -22.1129    0.0000 C   0  0  1  0  0  0
   38.1375  -22.1149    0.0000 C   0  0
   36.0859  -22.8223    0.0000 C   0  0
   38.6477  -23.0011    0.0000 C   0  0
   35.5105  -24.3125    0.0000 N   0  0
   33.6497  -24.3435    0.0000 C   0  0  1  0  0  0
   35.1834  -21.8873    0.0000 O   0  0
   33.2075  -23.0897    0.0000 C   0  0
   32.7412  -25.3237    0.0000 C   0  0
   34.1301  -22.3291    0.0000 O   0  0
   30.9341  -23.3712    0.0000 C   0  0  2  0  0  0
   29.7604  -22.6018    0.0000 C   0  0
   30.9372  -24.6887    0.0000 C   0  0
   30.0358  -25.3856    0.0000 C   0  0
   30.0317  -26.8448    0.0000 N   0  0
   28.7134  -24.6304    0.0000 O   0  0
   27.8097  -17.2584    0.0000 C   0  0
   29.0617  -17.7356    0.0000 C   0  0
   31.9123  -22.4672    0.0000 N   0  0
   24.6227  -17.0865    0.0000 O   0  0
   29.0604  -19.0575    0.0000 C   0  0
   30.2362  -19.5462    0.0000 C   0  0
   30.2362  -21.0762    0.0000 N   0  0
   28.1580  -22.5291    0.0000 O   0  0
   38.2427  -24.1901    0.0000 N   0  0
   39.3702  -24.9810    0.0000 C   0  0
   40.4692  -24.1514    0.0000 N   0  0
   39.9777  -23.0375    0.0000 C   0  0
   32.6729  -26.6366    0.0000 C   0  0
   31.9130  -27.4128    0.0000 O   0  0
   33.8533  -27.3338    0.0000 O   0  0
   18.6846  -17.7922    0.0000 C   0  0
   18.6762  -19.1637    0.0000 C   0  0
   19.9008  -20.0068    0.0000 O   0  0
   17.4007  -20.0136    0.0000 O   0  0
   14.0189  -15.1997    0.0000 C   0  0
    8.0016  -15.7637    0.0000 N   0  0
    9.1916  -15.0766    0.0000 C   0  0  1  0  0  0
    9.1886  -13.7025    0.0000 C   0  0
   10.3733  -13.0128    0.0000 C   0  0
    7.9936  -13.0181    0.0000 C   0  0
    7.9906  -11.6440    0.0000 C   0  0
   11.5646  -15.0696    0.0000 S   0  0
   10.3753  -15.7488    0.0000 C   0  0
   10.7952  -17.2985    0.0000 N   0  0
   12.3874  -17.3002    0.0000 C   0  0
   12.7540  -15.7517    0.0000 C   0  0
   14.0492  -13.8259    0.0000 O   0  0
  6 25  2  0
 46 50  2  0
 12 13  1  0
 43 51  1  0
  8 26  1  1
 43 52  2  0
  6  7  1  0
 51 53  1  0
 26 27  1  0
 53 54  1  1
 13 14  1  0
 53 55  1  0
 26 28  1  0
 54 56  1  0
  3  4  1  0
 55 57  1  0
 27 29  1  0
 57 58  1  0
  9 72  2  0
 55 59  2  0
 14 15  1  0
 58 60  1  0
 12 30  2  0
 58 61  1  6
  7  8  1  0
 60 62  2  0
 60 71  1  0
 14 31  1  6
 71 63  1  0
 15 16  1  0
 31 32  1  0
 63 65  1  1
 65 66  1  0
 32 33  1  0
 66 67  1  0
 16 17  1  0
 66 68  2  0
 33 34  1  0
 11 69  1  6
 15 41  2  0
 69 70  1  0
  8  9  1  0
 18 35  1  0
 17 18  1  1
 70 73  1  0
 18 36  1  0
 73 74  1  0
  4  5  1  0
 74 75  1  0
 75 64  1  0
 35 37  1  0
 64 76  2  0
  2 19  1  1
 17 38  1  0
  9 10  1  0
 38 39  1  0
 56 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 56  2  0
 19 20  1  0
 61 81  1  0
 38 40  2  0
 81 82  2  0
  2  3  1  0
 81 83  1  0
 20 21  1  0
 24 84  1  0
 39 42  1  0
 84 85  1  0
 10 11  1  0
 85 86  2  0
 42 43  1  0
 85 87  1  0
 64 63  1  0
 20 22  1  0
  1 88  1  0
 42 44  1  6
  5  6  1  0
 89 90  1  0
 90 96  1  0
 44 45  1  0
 90 91  1  1
  3 23  2  0
 91 92  1  0
 45 46  1  0
 91 93  1  0
 11 12  1  0
 93 94  1  0
 45 47  2  0
  5 24  1  1
 47 48  1  0
  1  2  1  0
 48 49  2  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99 95  1  0
 99 88  1  0
 49 50  1  0
 88100  2  0
M  END
> <Source_Id>
C15482

> <Synonyms>
Bacitracin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bacitracin A

> <Canonical_Smiles>
CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H
](NC(=O)[C@@H](CCCN)NC2=O)C(C)CC

> <MMDid>
11217

> <Molecular_Formula>
C66H103N17O16S

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
17

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1421.748944

$$$$

  SciTegic01210910582D

 23 26  0  0  1  0            999 V2000
   28.9970  -21.6406    0.0000 C   0  0  2  0  0  0
   27.8783  -21.0054    0.0000 C   0  0  1  0  0  0
   30.1043  -20.9937    0.0000 C   0  0  1  0  0  0
   28.9737  -22.9109    0.0000 C   0  0
   26.7828  -21.6523    0.0000 C   0  0  2  0  0  0
   27.8724  -19.7234    0.0000 C   0  0
   30.1043  -19.7118    0.0000 C   0  0  2  0  0  0
   32.3304  -20.9996    0.0000 C   0  0
   27.8900  -23.5519    0.0000 C   0  0
   26.7828  -22.9226    0.0000 C   0  0  1  0  0  0
   25.6815  -21.0230    0.0000 C   0  0
   26.8352  -20.1780    0.0000 C   0  0
   28.9854  -19.0767    0.0000 C   0  0
   31.2289  -19.0708    0.0000 C   0  0  2  0  0  0
   32.3361  -19.7177    0.0000 C   0  0
   25.6815  -23.5636    0.0000 C   0  0
   24.5976  -21.6523    0.0000 C   0  0
   31.2289  -17.8121    0.0000 C   0  0
   24.5976  -22.9226    0.0000 C   0  0  2  0  0  0
   32.3187  -17.1945    0.0000 C   0  0
   30.1043  -18.3118    0.0000 C   0  0
   23.3754  -23.6200    0.0000 O   0  0
   29.9986  -17.0957    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  1
 11 17  1  0
 14 18  1  1
 16 19  1  0
 18 20  1  0
  7 13  1  0
  9 10  1  0
 14 15  1  0
 17 19  1  0
  7 21  1  1
 19 22  1  1
 18 23  2  0
M  END
> <Source_Id>
C15484
HMDB01455

> <Synonyms>
3beta-Hydroxy-5alpha-pregnane-20-one
Alloepipregnanolone

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxy-5alpha-pregnane-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11218

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   25.8331  -21.6370    0.0000 N   0  0
   27.0503  -20.9342    0.0000 C   0  0
   28.2676  -21.6370    0.0000 C   0  0
   29.4848  -20.9342    0.0000 C   0  0  1  0  0  0
   30.7020  -21.6370    0.0000 C   0  0
   29.4848  -19.5286    0.0000 N   0  0
   31.9044  -20.9427    0.0000 O   0  0
   30.7021  -23.0424    0.0000 O   0  0
   30.7041  -18.8246    0.0000 C   0  0
   31.9054  -19.5184    0.0000 C   0  0
   33.0969  -18.8305    0.0000 C   0  0  1  0  0  0
   34.2931  -19.5214    0.0000 C   0  0
   35.4872  -18.8320    0.0000 O   0  0
   34.2931  -20.9339    0.0000 O   0  0
   33.0971  -17.4205    0.0000 O   0  0
   24.4275  -21.6370    0.0000 C   0  0  1  0  0  0
   25.8331  -23.0425    0.0000 C   0  0
   24.4275  -23.0425    0.0000 C   0  0
   23.4337  -20.6431    0.0000 C   0  0
   22.0828  -21.0051    0.0000 O   0  0
   23.7956  -19.2923    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  6
  1 16  1  0
  1 17  1  0
 16 18  1  0
 18 17  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C15485

> <Synonyms>
2'-Deoxymugineic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-Deoxymugineic acid

> <Canonical_Smiles>
O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O

> <MMDid>
11219

> <Molecular_Formula>
C12H20N2O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.127053

$$$$

  SciTegic01210910582D

 21 21  0  0  1  0            999 V2000
   25.8330  -21.6369    0.0000 N   0  0
   27.0502  -20.9341    0.0000 C   0  0
   28.2675  -21.6369    0.0000 C   0  0
   29.4847  -20.9341    0.0000 C   0  0  1  0  0  0
   30.7019  -21.6369    0.0000 C   0  0
   29.4847  -19.5285    0.0000 N   0  0
   31.9043  -20.9426    0.0000 O   0  0
   30.7020  -23.0423    0.0000 O   0  0
   30.7040  -18.8245    0.0000 C   0  0
   31.9053  -19.5183    0.0000 C   0  0
   33.0968  -18.8304    0.0000 C   0  0
   34.2930  -19.5213    0.0000 C   0  0
   35.4871  -18.8319    0.0000 O   0  0
   34.2930  -20.9338    0.0000 O   0  0
   33.0970  -17.4204    0.0000 O   0  0
   24.4274  -21.6369    0.0000 C   0  0  1  0  0  0
   25.8330  -23.0424    0.0000 C   0  0
   24.4274  -23.0424    0.0000 C   0  0
   23.4336  -20.6430    0.0000 C   0  0
   22.0827  -21.0050    0.0000 O   0  0
   23.7955  -19.2922    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  2  0
  1 16  1  0
  1 17  1  0
 16 18  1  0
 18 17  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C15486

> <Synonyms>
3''-Deamino-3''-oxonicotianamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3''-Deamino-3''-oxonicotianamine

> <Canonical_Smiles>
OC(=O)[C@H](CCN1CC[C@H]1C(=O)O)NCCC(=O)C(=O)O

> <MMDid>
11220

> <Molecular_Formula>
C12H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.111403

$$$$

  SciTegic01210910582D

  4  3  0  0  0  0            999 V2000
   28.1390  -20.5879    0.0000 C   0  0
   29.3706  -21.2804    0.0000 C   0  0
   26.9395  -21.2883    0.0000 O   0  0
   30.5701  -20.5639    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
M  END
> <Source_Id>
C15488

> <Synonyms>
Fluoroacetaldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fluoroacetaldehyde

> <Canonical_Smiles>
FCC=O

> <MMDid>
11221

> <Molecular_Formula>
C2H3FO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.0167932

$$$$

  SciTegic01210910582D

 60 64  0  0  1  0            999 V2000
   25.5332  -17.0103    0.0000 N   0  0
   24.9801  -19.1535    0.0000 C   0  0  2  0  0  0
   23.3208  -17.0103    0.0000 C   0  0
   25.5332  -15.6967    0.0000 C   0  0
   23.9430  -18.3930    0.0000 O   0  0
   24.6344  -20.3980    0.0000 C   0  0  1  0  0  0
   23.3208  -15.6967    0.0000 C   0  0
   22.2146  -17.6325    0.0000 N   0  0
   24.4270  -15.0744    0.0000 N   0  0
   22.9060  -19.1535    0.0000 C   0  0  1  0  0  0
   23.3208  -20.3980    0.0000 C   0  0  1  0  0  0
   25.2566  -21.2276    0.0000 O   0  0
   22.2146  -15.0744    0.0000 C   0  0
   21.1084  -17.0103    0.0000 C   0  0
   21.7306  -18.8078    0.0000 C   0  0
   22.6986  -21.2968    0.0000 O   0  0
   21.1084  -15.6967    0.0000 N   0  0
   22.2146  -13.8991    0.0000 N   0  0
   20.0714  -19.7066    0.0000 O   0  0
   21.3158  -21.2968    0.0000 P   0  0
   17.9973  -19.6375    0.0000 P   0  0
   21.3158  -19.9832    0.0000 O   0  0
   20.1405  -21.2276    0.0000 O   0  0
   21.3158  -22.5412    0.0000 O   0  0
   17.9973  -22.4029    0.0000 O   0  0
   17.9973  -18.2547    0.0000 O   0  0
   16.7528  -19.6375    0.0000 O   0  0
   17.9973  -25.0301    0.0000 P   0  0
   19.3109  -25.0301    0.0000 O   0  0
   18.0664  -26.5512    0.0000 O   0  0
   16.7528  -25.0301    0.0000 O   0  0
   20.4170  -24.4079    0.0000 C   0  0
   21.5232  -25.0301    0.0000 C   0  0
   22.5603  -24.4079    0.0000 C   0  0
   21.5232  -26.1363    0.0000 C   0  0
   21.5232  -23.7857    0.0000 C   0  0
   23.6665  -25.0301    0.0000 C   0  0
   22.5603  -23.3017    0.0000 O   0  0
   24.7727  -24.4079    0.0000 N   0  0
   23.6665  -26.2055    0.0000 O   0  0
   25.8789  -25.0301    0.0000 C   0  0
   26.9851  -24.4079    0.0000 C   0  0
   28.0912  -25.0301    0.0000 C   0  0
   29.1974  -24.4079    0.0000 N   0  0
   28.0912  -26.2746    0.0000 O   0  0
   30.2345  -25.0301    0.0000 C   0  0
   31.3407  -24.3388    0.0000 C   0  0
   32.4469  -25.0301    0.0000 S   0  0
   33.6222  -24.3388    0.0000 C   0  0
   34.7975  -25.0301    0.0000 C   0  0
   33.6222  -22.9560    0.0000 O   0  0
   35.9728  -24.3388    0.0000 C   0  0
   35.9728  -22.9560    0.0000 C   0  0
   38.3926  -24.3388    0.0000 C   0  0
   38.3926  -22.9560    0.0000 C   0  0
   37.1482  -22.2647    0.0000 N   0  0
   39.5901  -25.0301    0.0000 C   0  0
   40.7876  -24.3388    0.0000 C   0  0
   40.7876  -22.9560    0.0000 C   0  0
   39.5901  -22.2647    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 53 52  2  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 53 56  1  0
 54 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 55 60  1  0
M  END
> <Source_Id>
C15489

> <Synonyms>
S-2-(Indol-3-yl)acetyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-2-(Indol-3-yl)acetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4c[nH]c5ccccc45

> <MMDid>
11222

> <Molecular_Formula>
C31H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.167979

$$$$

  SciTegic01210910582D

 21 21  0  0  0  0            999 V2000
   23.9594  -20.2186    0.0000 C   0  0
   22.7504  -19.4884    0.0000 C   0  0
   23.9301  -21.6201    0.0000 C   0  0
   25.1858  -19.5468    0.0000 C   0  0
   21.5124  -20.1659    0.0000 C   0  0
   21.5415  -18.7876    0.0000 C   0  0
   23.9652  -18.7992    0.0000 C   0  0
   22.7037  -22.2977    0.0000 C   0  0
   25.1216  -22.3502    0.0000 C   0  0
   26.3773  -20.2711    0.0000 C   0  0
   21.4948  -21.5676    0.0000 C   0  0
   27.6037  -19.5936    0.0000 C   0  0
   28.8009  -20.3178    0.0000 C   0  0
   27.5630  -18.1978    0.0000 C   0  0
   30.0216  -19.6461    0.0000 C   0  0
   31.2188  -20.3703    0.0000 C   0  0
   32.4452  -19.6988    0.0000 C   0  0
   33.6367  -20.4230    0.0000 C   0  0
   32.4745  -18.3028    0.0000 C   0  0
   34.8631  -19.7513    0.0000 C   0  0
   36.0604  -20.4755    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
  8 11  1  0
M  END
> <Source_Id>
C15492

> <Synonyms>
all-trans-13,14-Dihydroretinol
 13,14-Dihydroretinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-13,14-Dihydroretinol

> <Canonical_Smiles>
CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
11223

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910582D

 22 22  0  0  0  0            999 V2000
   17.3247  -15.7429    0.0000 C   0  0
   17.3247  -17.1420    0.0000 C   0  0
   16.1099  -15.0496    0.0000 C   0  0
   18.5202  -15.0434    0.0000 C   0  0
   16.1099  -17.8480    0.0000 C   0  0
   17.8603  -18.7470    0.0000 C   0  0
   18.6474  -17.4919    0.0000 C   0  0
   14.9143  -15.7429    0.0000 C   0  0
   16.1035  -13.6632    0.0000 C   0  0
   19.7224  -15.7366    0.0000 C   0  0
   14.9143  -17.1420    0.0000 C   0  0
   20.9178  -15.0369    0.0000 C   0  0
   22.1136  -15.7302    0.0000 C   0  0
   20.9116  -13.6570    0.0000 C   0  0
   22.1138  -17.1500    0.0000 C   0  0
   23.3231  -17.8554    0.0000 C   0  0
   23.3168  -19.2554    0.0000 C   0  0
   24.5261  -19.9608    0.0000 C   0  0
   24.5199  -21.3607    0.0000 C   0  0
   23.2942  -22.0613    0.0000 O   0  0
   25.7097  -22.0547    0.0000 O   0  0
   22.0985  -19.9516    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  8 11  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
M  END
> <Source_Id>
C15493
LMPR01090022

> <Synonyms>
9-cis-Retinoic acid
LMPR01090022

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9-cis-Retinoic acid

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C(=O)O)\C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
11224

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   26.3125  -20.9323    0.0000 C   0  0
   25.1000  -21.6396    0.0000 C   0  0
   26.3125  -19.5279    0.0000 C   0  0
   23.8932  -20.9323    0.0000 C   0  0
   25.1000  -23.0323    0.0000 O   0  0
   25.1000  -18.8252    0.0000 C   0  0
   27.5195  -18.8252    0.0000 C   0  0
   23.8932  -19.5279    0.0000 C   0  0
   22.6852  -21.6222    0.0000 O   0  0
   25.1000  -17.4382    0.0000 O   0  0
   22.6909  -18.8252    0.0000 O   0  0
   21.4782  -20.9207    0.0000 C   0  0
   22.6983  -17.4426    0.0000 C   0  0
   27.5324  -21.6300    0.0000 C   0  0
   28.7449  -20.9300    0.0000 C   0  0
   29.9573  -21.6300    0.0000 C   0  0
   31.1697  -20.9300    0.0000 C   0  0
   32.3822  -21.6300    0.0000 C   0  0
   33.5946  -20.9300    0.0000 C   0  0
   34.8070  -21.6300    0.0000 C   0  0
   36.0195  -20.9300    0.0000 C   0  0
   37.2319  -21.6300    0.0000 C   0  0
   38.4444  -20.9300    0.0000 C   0  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  6  8  1  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C15494
CPD-7248
DECYLUBIQUINONE

> <Synonyms>
Decylubiquinone
 6-Decylubiquinone
 2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone
6-decylubiquinone
decylubiquinone

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Decylubiquinone

> <Canonical_Smiles>
CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC

> <MMDid>
11225

> <Molecular_Formula>
C19H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.21441

$$$$

  SciTegic01210910582D

 23 23  0  0  0  0            999 V2000
   26.2594  -20.9393    0.0000 C   0  0
   25.0468  -21.6465    0.0000 C   0  0
   26.2594  -19.5349    0.0000 C   0  0
   23.8400  -20.9393    0.0000 C   0  0
   25.0468  -23.0393    0.0000 O   0  0
   25.0468  -18.8322    0.0000 C   0  0
   27.4664  -18.8322    0.0000 C   0  0
   23.8400  -19.5349    0.0000 C   0  0
   22.6320  -21.6292    0.0000 O   0  0
   25.0468  -17.4452    0.0000 O   0  0
   22.6377  -18.8322    0.0000 O   0  0
   21.4250  -20.9277    0.0000 C   0  0
   22.5751  -17.4495    0.0000 C   0  0
   27.4624  -21.6300    0.0000 C   0  0
   28.6749  -20.9300    0.0000 C   0  0
   29.8873  -21.6300    0.0000 C   0  0
   31.0997  -20.9300    0.0000 C   0  0
   32.3122  -21.6300    0.0000 C   0  0
   33.5246  -20.9300    0.0000 C   0  0
   34.7370  -21.6300    0.0000 C   0  0
   35.9495  -20.9300    0.0000 C   0  0
   37.1619  -21.6300    0.0000 C   0  0
   38.3744  -20.9300    0.0000 C   0  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  6  8  2  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  2  5  1  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source_Id>
C15495
CPD-7249

> <Synonyms>
Decylubiquinol
 6-Decylubiquinol
 2-Decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol
6-decylubiquinol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Decylubiquinol

> <Canonical_Smiles>
CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O

> <MMDid>
11226

> <Molecular_Formula>
C19H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.23006

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   28.3001  -22.0675    0.0000 C   0  0  2  0  0  0
   29.5501  -20.2297    0.0000 N   0  0
   27.2047  -21.2816    0.0000 O   0  0
   27.8854  -23.3545    0.0000 C   0  0  1  0  0  0
   30.7320  -19.5427    0.0000 C   0  0
   28.3866  -19.5427    0.0000 C   0  0
   26.1219  -22.0675    0.0000 C   0  0  1  0  0  0
   26.5304  -23.3545    0.0000 C   0  0  1  0  0  0
   28.6775  -24.4437    0.0000 O   0  0
   30.7320  -18.1814    0.0000 C   0  0
   28.3866  -18.1814    0.0000 C   0  0
   24.8471  -21.6467    0.0000 C   0  0
   25.7382  -24.4376    0.0000 O   0  0
   29.5501  -17.5068    0.0000 C   0  0
   31.8954  -17.5007    0.0000 C   0  0
   24.5687  -20.3286    0.0000 O   0  0
   33.0649  -18.1751    0.0000 N   0  0
   31.9201  -16.0898    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
C15497

> <Synonyms>
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide
 Reduced nicotinamide riboside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
11227

> <Molecular_Formula>
C11H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.105923

$$$$

  SciTegic01210910582D

  7  6  0  0  0  0            999 V2000
   28.7700  -20.5800    0.0000 C   0  0
   29.9840  -21.2827    0.0000 C   0  0
   27.5619  -21.2827    0.0000 C   0  0
   28.7700  -19.1803    0.0000 O   0  0
   26.3598  -20.5937    0.0000 C   0  0
   25.1781  -21.2809    0.0000 C   0  0
   26.3550  -19.1804    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
C15499
CPD-8879

> <Synonyms>
Pentane-2,4-dione
 Acetylacetone
 2,4-Dioxopentane
acetylacetone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pentane-2,4-dione

> <Canonical_Smiles>
CC(=O)CC(=O)C

> <MMDid>
11228

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   25.8330  -21.6369    0.0000 N   0  0
   27.0502  -20.9341    0.0000 C   0  0
   28.2675  -21.6369    0.0000 C   0  0  1  0  0  0
   29.4847  -20.9341    0.0000 C   0  0  1  0  0  0
   30.7019  -21.6369    0.0000 C   0  0
   29.4847  -19.5285    0.0000 N   0  0
   31.9043  -20.9426    0.0000 O   0  0
   30.7020  -23.0423    0.0000 O   0  0
   30.7040  -18.8245    0.0000 C   0  0
   31.9053  -19.5183    0.0000 C   0  0
   33.0968  -18.8304    0.0000 C   0  0  1  0  0  0
   34.2930  -19.5213    0.0000 C   0  0
   35.4871  -18.8319    0.0000 O   0  0
   34.2930  -20.9338    0.0000 O   0  0
   33.0970  -17.4204    0.0000 O   0  0
   24.4274  -21.6369    0.0000 C   0  0  1  0  0  0
   25.8330  -23.0424    0.0000 C   0  0
   24.4274  -23.0424    0.0000 C   0  0
   23.4336  -20.6430    0.0000 C   0  0
   22.0827  -21.0050    0.0000 O   0  0
   23.7955  -19.2922    0.0000 O   0  0
   28.2676  -23.0299    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  6
  1 16  1  0
  1 17  1  0
 16 18  1  0
 18 17  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
  3 22  1  1
M  END
> <Source_Id>
C15500

> <Synonyms>
Mugineic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mugineic acid

> <Canonical_Smiles>
O[C@@H](CN1CC[C@H]1C(=O)O)[C@H](NCC[C@H](O)C(=O)O)C(=O)O

> <MMDid>
11229

> <Molecular_Formula>
C12H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.121968

$$$$

  SciTegic01210910582D

 23 23  0  0  1  0            999 V2000
   25.8388  -21.6417    0.0000 N   0  0
   27.0563  -20.9388    0.0000 C   0  0
   28.2738  -21.6417    0.0000 C   0  0  1  0  0  0
   29.4913  -20.9388    0.0000 C   0  0  1  0  0  0
   30.7088  -21.6417    0.0000 C   0  0
   29.4913  -19.5329    0.0000 N   0  0
   31.9115  -20.9473    0.0000 O   0  0
   30.7089  -23.0475    0.0000 O   0  0
   30.7109  -18.8287    0.0000 C   0  0
   31.9125  -19.5227    0.0000 C   0  0
   33.1042  -18.8346    0.0000 C   0  0  1  0  0  0
   34.3007  -19.5257    0.0000 C   0  0
   35.4951  -18.8361    0.0000 O   0  0
   34.3007  -20.9385    0.0000 O   0  0
   33.1044  -17.4243    0.0000 O   0  0
   24.4329  -21.6417    0.0000 C   0  0  1  0  0  0
   25.8388  -23.0476    0.0000 C   0  0
   24.4329  -23.0476    0.0000 C   0  0  2  0  0  0
   23.4389  -20.6476    0.0000 C   0  0
   22.0876  -21.0097    0.0000 O   0  0
   23.8008  -19.2965    0.0000 O   0  0
   28.2739  -23.0351    0.0000 O   0  0
   23.4502  -24.0300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  6
  1 16  1  0
  1 17  1  0
 16 18  1  0
 18 17  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
  3 22  1  1
 18 23  1  6
M  END
> <Source_Id>
C15501

> <Synonyms>
3-Epihydroxymugineic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Epihydroxymugineic acid

> <Canonical_Smiles>
O[C@@H](CN1C[C@H](O)[C@H]1C(=O)O)[C@H](NCC[C@H](O)C(=O)O)C(=O)O

> <MMDid>
11230

> <Molecular_Formula>
C12H20N2O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.116883

$$$$

  SciTegic01210910582D

 22 22  0  0  1  0            999 V2000
   25.8469  -21.1585    0.0000 N   0  0
   27.0648  -20.4554    0.0000 C   0  0
   28.2827  -21.1585    0.0000 C   0  0
   29.5006  -20.4554    0.0000 C   0  0  1  0  0  0
   30.7184  -21.1585    0.0000 C   0  0
   29.5006  -19.0490    0.0000 N   0  0
   31.9215  -20.4639    0.0000 O   0  0
   30.7185  -22.5647    0.0000 O   0  0
   30.7205  -18.3446    0.0000 C   0  0
   31.9225  -19.0388    0.0000 C   0  0
   33.1146  -18.3505    0.0000 C   0  0  1  0  0  0
   34.3115  -19.0418    0.0000 C   0  0
   35.5062  -18.3520    0.0000 O   0  0
   34.3115  -20.4551    0.0000 O   0  0
   33.1148  -16.9398    0.0000 O   0  0
   24.4406  -21.1585    0.0000 C   0  0  1  0  0  0
   25.8469  -22.5648    0.0000 C   0  0
   24.4406  -22.5648    0.0000 C   0  0  2  0  0  0
   23.4463  -20.1641    0.0000 C   0  0
   22.0945  -20.5263    0.0000 O   0  0
   23.8083  -18.8126    0.0000 O   0  0
   23.4576  -23.5475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  6
  1 16  1  0
  1 17  1  0
 16 18  1  0
 18 17  1  0
 16 19  1  1
 19 20  1  0
 19 21  2  0
 18 22  1  6
M  END
> <Source_Id>
C15502

> <Synonyms>
3-Epihydroxy-2'-deoxymugineic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Epihydroxy-2'-deoxymugineic acid

> <Canonical_Smiles>
O[C@@H](CCN[C@@H](CCN1C[C@H](O)[C@H]1C(=O)O)C(=O)O)C(=O)O

> <MMDid>
11231

> <Molecular_Formula>
C12H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.121968

$$$$

  SciTegic01210910582D

 15 15  0  0  1  0            999 V2000
   29.3640  -20.2549    0.0000 C   0  0
   29.3640  -21.6574    0.0000 C   0  0
   30.5786  -22.3586    0.0000 C   0  0
   31.7932  -21.6574    0.0000 C   0  0
   31.7932  -20.2549    0.0000 C   0  0
   30.5786  -19.5537    0.0000 C   0  0
   33.0265  -22.3696    0.0000 O   0  0
   28.1495  -19.5537    0.0000 C   0  0
   26.9519  -20.2453    0.0000 C   0  0  1  0  0  0
   25.7624  -19.5586    0.0000 C   0  0
   24.5691  -20.2478    0.0000 O   0  0
   26.9518  -21.6571    0.0000 N   0  0
   25.7622  -18.1514    0.0000 O   0  0
   25.7583  -22.3464    0.0000 O   0  0
   28.1874  -22.3707    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  6
 10 13  2  0
 12 14  1  0
 12 15  1  0
M  END
> <Source_Id>
C15503

> <Synonyms>
N,N-Dihydroxy-L-tyrosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-Dihydroxy-L-tyrosine

> <Canonical_Smiles>
ON(O)[C@@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
11232

> <Molecular_Formula>
C9H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.063724

$$$$

  SciTegic01210910582D

 23 24  0  0  0  0            999 V2000
   27.3861  -20.2695    0.0000 C   0  0
   26.6724  -19.0523    0.0000 C   0  0
   26.6527  -21.4849    0.0000 C   0  0
   28.8456  -20.2712    0.0000 C   0  0
   25.1878  -19.0542    0.0000 C   0  0
   27.1824  -17.9211    0.0000 C   0  0
   25.1897  -21.4849    0.0000 C   0  0
   27.3771  -22.6804    0.0000 O   0  0
   30.2908  -20.2695    0.0000 C   0  0
   28.8029  -21.6603    0.0000 O   0  0
   24.4475  -20.2712    0.0000 C   0  0
   28.5097  -17.9228    0.0000 O   0  0
   26.4580  -16.8684    0.0000 O   0  0
   26.5097  -23.8850    0.0000 C   0  0
   31.0223  -21.4813    0.0000 C   0  0
   31.0223  -19.0542    0.0000 C   0  0
   23.0078  -20.2820    0.0000 O   0  0
   32.5050  -21.4813    0.0000 C   0  0
   30.2908  -22.6714    0.0000 O   0  0
   32.5050  -19.0542    0.0000 C   0  0
   30.3623  -17.7185    0.0000 O   0  0
   33.2331  -20.2712    0.0000 C   0  0
   34.4888  -20.2712    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  2  0
 22 23  1  0
  7 11  2  0
 20 22  1  0
M  END
> <Source_Id>
C15504
DESMETHYLSULOCHRIN

> <Synonyms>
Demethylsulochrin
desmethylsulochrin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Demethylsulochrin

> <Canonical_Smiles>
COc1cc(O)cc(C(=O)O)c1C(=O)c2c(O)cc(C)cc2O

> <MMDid>
11233

> <Molecular_Formula>
C16H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.073955

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   27.5806  -20.2511    0.0000 C   0  0
   27.5806  -21.6472    0.0000 C   0  0
   28.7896  -22.3453    0.0000 C   0  0
   29.9988  -21.6472    0.0000 C   0  0
   29.9988  -20.2511    0.0000 C   0  0
   28.7896  -19.5531    0.0000 C   0  0
   28.7896  -18.1572    0.0000 O   0  0
   31.2264  -19.5421    0.0000 Cl  0  0
   31.2264  -22.3562    0.0000 Cl  0  0
   26.3716  -22.3453    0.0000 Cl  0  0
   26.3716  -19.5531    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  2 10  1  0
  1 11  1  0
M  END
> <Source_Id>
C15505

> <Synonyms>
2,3,5,6-Tetrachlorophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,5,6-Tetrachlorophenol

> <Canonical_Smiles>
Oc1c(Cl)c(Cl)cc(Cl)c1Cl

> <MMDid>
11234

> <Molecular_Formula>
C6H2Cl4O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.88597584

$$$$

  SciTegic01210910582D

  4  4  0  0  0  0            999 V2000
   27.4818  -20.5322    0.0000 C   0  0
   28.8801  -20.5322    0.0000 C   0  0
   28.1738  -19.3174    0.0000 O   0  0
   30.0922  -21.2295    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  2  1  0
  2  4  1  0
M  END
> <Source_Id>
C15508
R-12-EPOXYPROPANE
S-12-EPOXYPROPANE
CPD-3241

> <Synonyms>
1,2-Epoxypropane
 1,2-Propylene oxide
(R)-1,2-epoxypropane
(S)-1,2-epoxypropane
(S)-1,2-epoxypropane

> <Source>
KEGG_Compound
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1,2-Epoxypropane

> <Canonical_Smiles>
CC1CO1

> <MMDid>
11235

> <Molecular_Formula>
C3H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.041865

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   28.8610  -19.7788    0.0000 C   0  0  2  0  0  0
   30.0732  -19.0997    0.0000 C   0  0  2  0  0  0
   27.6534  -19.0880    0.0000 C   0  0
   29.1356  -21.1500    0.0000 O   0  0
   31.1044  -20.0430    0.0000 C   0  0
   30.0790  -17.6992    0.0000 C   0  0
   31.2574  -18.2497    0.0000 O   0  0
   27.6592  -17.6804    0.0000 C   0  0
   26.4516  -19.7788    0.0000 C   0  0
   30.5303  -21.3020    0.0000 C   0  0
   32.4931  -19.9015    0.0000 C   0  0
   28.8785  -16.9895    0.0000 O   0  0
   26.4516  -16.9836    0.0000 C   0  0
   25.2394  -19.0880    0.0000 C   0  0
   31.3450  -22.4454    0.0000 C   0  0
   33.3019  -21.0332    0.0000 C   0  0
   25.2394  -17.6804    0.0000 C   0  0
   32.7338  -22.3038    0.0000 C   0  0
   24.0260  -16.9836    0.0000 O   0  0
   33.5487  -23.4414    0.0000 O   0  0
   24.0428  -19.7838    0.0000 C   0  0
   22.8155  -19.0798    0.0000 C   0  0
   21.5954  -19.7885    0.0000 C   0  0
   20.4164  -19.1120    0.0000 C   0  0
   21.5986  -21.2096    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  5 10  2  0
  8 12  1  0
 14 17  1  0
 16 18  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
M  END
> <Source_Id>
C15509

> <Synonyms>
2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan
 Glyceocarpin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan

> <Canonical_Smiles>
CC(=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc2cc1O)C

> <MMDid>
11236

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
   28.8610  -19.7788    0.0000 C   0  0  2  0  0  0
   30.0732  -19.0997    0.0000 C   0  0  2  0  0  0
   27.6534  -19.0880    0.0000 C   0  0
   29.1356  -21.1500    0.0000 O   0  0
   31.1044  -20.0430    0.0000 C   0  0
   30.0790  -17.6992    0.0000 C   0  0
   31.2574  -18.2497    0.0000 O   0  0
   27.6592  -17.6804    0.0000 C   0  0
   26.4516  -19.7788    0.0000 C   0  0
   30.5303  -21.3020    0.0000 C   0  0
   32.4931  -19.9015    0.0000 C   0  0
   28.8785  -16.9895    0.0000 O   0  0
   26.4516  -16.9836    0.0000 C   0  0
   25.2394  -19.0880    0.0000 C   0  0
   31.3450  -22.4454    0.0000 C   0  0
   33.3019  -21.0332    0.0000 C   0  0
   25.2394  -17.6804    0.0000 C   0  0
   32.7338  -22.3038    0.0000 C   0  0
   24.0260  -16.9836    0.0000 O   0  0
   33.5487  -23.4414    0.0000 O   0  0
   26.4529  -15.6100    0.0000 C   0  0
   25.2464  -14.9120    0.0000 C   0  0
   25.2476  -13.5102    0.0000 C   0  0
   26.4774  -12.8014    0.0000 C   0  0
   24.0526  -12.8187    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 19  1  0
 18 20  1  0
  5 10  2  0
  8 12  1  0
 14 17  1  0
 16 18  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
M  END
> <Source_Id>
C15510

> <Synonyms>
4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan
 4-Dimethylallylglycinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan

> <Canonical_Smiles>
CC(=CCc1c(O)ccc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc12)C

> <MMDid>
11237

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910582D

 25 29  0  0  1  0            999 V2000
   30.3939  -19.7745    0.0000 C   0  0  2  0  0  0
   31.6059  -19.0956    0.0000 C   0  0  2  0  0  0
   29.1867  -19.0839    0.0000 C   0  0
   30.6685  -21.1455    0.0000 O   0  0
   32.6368  -20.0387    0.0000 C   0  0
   31.6117  -17.6954    0.0000 C   0  0
   32.7899  -18.2458    0.0000 O   0  0
   29.1925  -17.6766    0.0000 C   0  0
   27.9851  -19.7745    0.0000 C   0  0
   32.0629  -21.2974    0.0000 C   0  0
   34.0253  -19.8972    0.0000 C   0  0
   30.4114  -16.9858    0.0000 O   0  0
   27.9851  -16.9799    0.0000 C   0  0
   26.7731  -19.0839    0.0000 C   0  0
   32.8774  -22.4406    0.0000 C   0  0
   34.8340  -21.0286    0.0000 C   0  0
   26.7731  -17.6766    0.0000 C   0  0
   34.2659  -22.2990    0.0000 C   0  0
   35.0806  -23.4364    0.0000 O   0  0
   25.4347  -17.2417    0.0000 O   0  0
   24.6075  -18.3802    0.0000 C   0  0  1  0  0  0
   25.4347  -19.5188    0.0000 C   0  0
   23.2297  -18.3806    0.0000 C   0  0
   22.5387  -17.1847    0.0000 C   0  0
   22.5210  -19.6086    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 18 19  1  0
  5 10  2  0
  8 12  1  0
 14 17  1  0
 16 18  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 14 22  1  0
 21 23  1  1
 23 24  2  0
 23 25  1  0
M  END
> <Source_Id>
C15511

> <Synonyms>
Glyceollin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glyceollin III

> <Canonical_Smiles>
CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1

> <MMDid>
11238

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   28.1465  -20.5800    0.0000 C   0  0
   26.9288  -21.2791    0.0000 C   0  0
   29.3582  -21.2791    0.0000 C   0  0
   28.1465  -19.1817    0.0000 C   0  0
   26.9288  -22.6774    0.0000 C   0  0
   29.3582  -22.6774    0.0000 C   0  0
   29.3641  -18.4769    0.0000 C   0  0
   28.1465  -23.3823    0.0000 C   0  0
   29.3641  -17.0844    0.0000 C   0  0
   30.5701  -19.1760    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  6  8  1  0
M  END
> <Source_Id>
C15512
CPD-7233

> <Synonyms>
Phenylacetone
 1-Phenyl-2-propanone
phenylacetone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylacetone

> <Canonical_Smiles>
CC(=O)Cc1ccccc1

> <MMDid>
11239

> <Molecular_Formula>
C9H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.073165

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   28.1463  -20.5798    0.0000 C   0  0
   26.9286  -21.2789    0.0000 C   0  0
   29.3580  -21.2789    0.0000 C   0  0
   28.1463  -19.1816    0.0000 C   0  0
   26.9286  -22.6772    0.0000 C   0  0
   29.3580  -22.6772    0.0000 C   0  0
   29.3639  -18.4768    0.0000 O   0  0
   28.1463  -23.3821    0.0000 C   0  0
   30.5527  -19.1618    0.0000 C   0  0
   31.7322  -18.4795    0.0000 C   0  0
   30.5544  -20.5796    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
C15513
CPD-6501

> <Synonyms>
Benzyl acetate
benzylacetate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Benzyl acetate

> <Canonical_Smiles>
CC(=O)OCc1ccccc1

> <MMDid>
11240

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910582D

 20 20  0  0  1  0            999 V2000
   27.5939  -20.2125    0.0000 C   0  0  2  0  0  0
   26.3758  -19.5071    0.0000 C   0  0  2  0  0  0
   27.5874  -21.6163    0.0000 C   0  0
   28.8118  -19.5136    0.0000 C   0  0
   28.7927  -20.9111    0.0000 O   0  0
   25.1577  -20.2125    0.0000 C   0  0
   25.6641  -18.2955    0.0000 C   0  0
   27.0681  -18.2955    0.0000 C   0  0
   26.3758  -22.3086    0.0000 C   0  0
   28.7990  -22.3151    0.0000 C   0  0
   30.0171  -20.2188    0.0000 C   0  0
   25.1577  -21.6163    0.0000 C   0  0
   31.2352  -19.5199    0.0000 C   0  0
   23.9461  -22.3023    0.0000 O   0  0
   32.4405  -20.2316    0.0000 C   0  0
   31.2287  -18.1096    0.0000 C   0  0
   32.4340  -21.6356    0.0000 C   0  0
   33.6328  -22.3280    0.0000 O   0  0
   31.2159  -22.3215    0.0000 O   0  0
   24.2904  -18.3053    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 12  1  0
  7 20  1  0
M  END
> <Source_Id>
C15514

> <Synonyms>
8'-Hydroxyabscisate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8'-Hydroxyabscisate

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\[C@@]1(O)C(=CC(=O)C[C@]1(C)CO)C

> <MMDid>
11241

> <Molecular_Formula>
C15H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.131075

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   29.2306  -20.6496    0.0000 C   0  0  1  0  0  0
   28.0178  -21.3376    0.0000 C   0  0  1  0  0  0
   29.2537  -19.2504    0.0000 C   0  0  1  0  0  0
   30.5482  -21.0754    0.0000 C   0  0
   26.8168  -20.6322    0.0000 C   0  0  1  0  0  0
   28.0178  -22.7485    0.0000 C   0  0
   30.5656  -18.8191    0.0000 C   0  0  2  0  0  0
   28.0411  -18.5159    0.0000 C   0  0
   29.2887  -17.8687    0.0000 C   0  0
   31.3585  -19.9267    0.0000 C   0  0
   25.5924  -21.3376    0.0000 C   0  0  2  0  0  0
   26.8285  -19.2272    0.0000 C   0  0
   26.8168  -23.4482    0.0000 C   0  0  2  0  0  0
   31.0320  -17.4781    0.0000 C   0  0  1  0  0  0
   25.5924  -22.7485    0.0000 C   0  0  2  0  0  0
   24.3739  -20.6322    0.0000 C   0  0
   25.5924  -19.9443    0.0000 C   0  0
   32.4080  -17.2216    0.0000 C   0  0
   30.0991  -16.4053    0.0000 C   0  0
   24.3739  -23.4482    0.0000 C   0  0
   23.1787  -21.3376    0.0000 C   0  0
   33.2941  -18.2826    0.0000 C   0  0
   23.1787  -22.7485    0.0000 C   0  0  1  0  0  0
   34.6700  -18.0378    0.0000 C   0  0
   21.9544  -23.4715    0.0000 O   0  0
   35.5621  -19.1105    0.0000 O   0  0
   35.1482  -16.7376    0.0000 O   0  0
   26.8227  -24.8499    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 24 27  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 23  1  0
 13 28  1  1
M  END
> <Source_Id>
C15515
HMDB00811
LMST04010025

> <Synonyms>
6beta-Hydroxylithocholate
 Murideoxycholic acid
 3alpha,6beta-Dihydroxy-5beta-cholanic acid
Murocholic acid
LMST04010025

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6beta-Hydroxylithocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11242

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910582D

 35 38  0  0  1  0            999 V2000
   26.6919  -21.2175    0.0000 C   0  0  1  0  0  0
   25.5004  -21.9008    0.0000 C   0  0  1  0  0  0
   26.7036  -19.8506    0.0000 C   0  0  1  0  0  0
   29.0578  -21.2466    0.0000 C   0  0
   24.3203  -21.2058    0.0000 C   0  0  1  0  0  0
   25.5004  -23.2737    0.0000 C   0  0  1  0  0  0
   27.9011  -19.1788    0.0000 C   0  0  2  0  0  0
   25.5236  -19.1556    0.0000 C   0  0
   26.6919  -18.4720    0.0000 C   0  0
   29.0752  -19.8797    0.0000 C   0  0
   23.1171  -21.8893    0.0000 C   0  0  2  0  0  0
   24.2620  -19.8332    0.0000 C   0  0
   24.3086  -23.9570    0.0000 C   0  0  1  0  0  0
   26.6862  -23.9630    0.0000 O   0  0
   27.9185  -17.8004    0.0000 C   0  0  1  0  0  0
   23.1111  -23.2677    0.0000 C   0  0  2  0  0  0
   21.9370  -21.2000    0.0000 C   0  0
   23.1054  -20.5108    0.0000 C   0  0
   29.1160  -17.1285    0.0000 C   0  0
   26.7270  -17.0994    0.0000 C   0  0
   21.9370  -23.9513    0.0000 C   0  0
   20.7338  -21.8893    0.0000 C   0  0
   30.3018  -17.8236    0.0000 C   0  0
   20.7338  -23.2677    0.0000 C   0  0  1  0  0  0
   31.4936  -17.1576    0.0000 C   0  0
   19.7524  -24.2376    0.0000 O   0  0
   32.6794  -17.8586    0.0000 N   0  0
   31.5110  -15.7850    0.0000 O   0  0
   33.8709  -17.1986    0.0000 C   0  0
   35.0567  -17.8937    0.0000 C   0  0
   36.4353  -17.8937    0.0000 S   0  0
   37.8081  -17.8937    0.0000 O   0  0
   36.4936  -16.5210    0.0000 O   0  0
   36.4936  -19.2723    0.0000 O   0  0
   24.3773  -25.3399    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
  7 10  1  1
  8 12  1  0
 13 16  1  0
 22 24  1  0
 13 35  1  6
M  END
> <Source_Id>
C15516

> <Synonyms>
Taurohyocholate
 N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taurohyocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11243

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   29.2306  -20.6496    0.0000 C   0  0  1  0  0  0
   28.0178  -21.3376    0.0000 C   0  0  1  0  0  0
   29.2537  -19.2504    0.0000 C   0  0  1  0  0  0
   30.5482  -21.0754    0.0000 C   0  0
   26.8168  -20.6322    0.0000 C   0  0  1  0  0  0
   28.0178  -22.7485    0.0000 C   0  0
   30.5656  -18.8191    0.0000 C   0  0  2  0  0  0
   28.0411  -18.5159    0.0000 C   0  0
   29.2887  -17.8687    0.0000 C   0  0
   31.3585  -19.9267    0.0000 C   0  0
   25.5924  -21.3376    0.0000 C   0  0  2  0  0  0
   26.8285  -19.2272    0.0000 C   0  0
   26.8168  -23.4482    0.0000 C   0  0  1  0  0  0
   31.0320  -17.4781    0.0000 C   0  0  1  0  0  0
   25.5924  -22.7485    0.0000 C   0  0  2  0  0  0
   24.3739  -20.6322    0.0000 C   0  0
   25.5924  -19.9443    0.0000 C   0  0
   32.4080  -17.2216    0.0000 C   0  0
   30.0991  -16.4053    0.0000 C   0  0
   24.3739  -23.4482    0.0000 C   0  0
   23.1787  -21.3376    0.0000 C   0  0
   33.2941  -18.2826    0.0000 C   0  0
   23.1787  -22.7485    0.0000 C   0  0  1  0  0  0
   34.6700  -18.0378    0.0000 C   0  0
   21.9544  -23.4715    0.0000 O   0  0
   35.5621  -19.1105    0.0000 O   0  0
   35.1482  -16.7376    0.0000 O   0  0
   26.8227  -24.8499    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  6
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  6
 24 26  1  0
 24 27  2  0
  7 10  1  0
  8 12  1  0
 13 15  1  0
 21 23  1  0
 13 28  1  6
M  END
> <Source_Id>
C15517
LMST04010024

> <Synonyms>
Hyodeoxycholate
 6alpha-Hydroxylithocholate
 3alpha,6alpha-Dihydroxy-5beta-cholanic acid
LMST04010024

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hyodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11244

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   28.7316  -21.6600    0.0000 C   0  0  1  0  0  0
   27.5177  -22.3604    0.0000 C   0  0  1  0  0  0
   28.7316  -20.3060    0.0000 C   0  0  1  0  0  0
   31.0664  -21.6600    0.0000 C   0  0
   26.3503  -21.6600    0.0000 C   0  0  1  0  0  0
   27.5177  -23.7146    0.0000 C   0  0  1  0  0  0
   29.8990  -19.6523    0.0000 C   0  0  2  0  0  0
   27.5177  -19.6523    0.0000 C   0  0
   28.6850  -18.9519    0.0000 C   0  0
   31.0664  -20.3060    0.0000 C   0  0
   25.1831  -22.3604    0.0000 C   0  0  2  0  0  0
   26.3503  -20.3060    0.0000 C   0  0
   26.3503  -24.3682    0.0000 C   0  0
   29.8990  -18.2981    0.0000 C   0  0  1  0  0  0
   25.1831  -23.7146    0.0000 C   0  0
   24.0158  -21.6600    0.0000 C   0  0
   25.1831  -21.0063    0.0000 C   0  0
   31.1130  -17.5977    0.0000 C   0  0
   28.6850  -17.5977    0.0000 C   0  0
   24.0158  -24.3682    0.0000 C   0  0
   22.8484  -22.3604    0.0000 C   0  0
   32.2803  -18.2981    0.0000 C   0  0
   22.8484  -23.7146    0.0000 C   0  0  2  0  0  0
   33.4943  -17.5977    0.0000 C   0  0  1  0  0  0
   21.6345  -24.3682    0.0000 O   0  0
   34.7084  -18.2981    0.0000 C   0  0
   35.8757  -17.5977    0.0000 C   0  0
   34.7084  -19.6523    0.0000 C   0  0
   33.4943  -16.1969    0.0000 O   0  0
   28.7264  -24.4231    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 24 29  1  6
  6 30  1  6
M  END
> <Source_Id>
C15518
M_xoltri24_r

> <Synonyms>
(24S)-Cholest-5-ene-3beta,7alpha,24-triol
7-alpha,24(S)-Dihydroxycholesterol

> <Source>
KEGG_Compound
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(24S)-Cholest-5-ene-3beta,7alpha,24-triol

> <Canonical_Smiles>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11245

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   28.7475  -20.5713    0.0000 C   0  0  1  0  0  0
   27.5733  -21.2489    0.0000 C   0  0  1  0  0  0
   28.7475  -19.2160    0.0000 C   0  0  1  0  0  0
   31.0959  -20.5713    0.0000 C   0  0
   26.4049  -20.5713    0.0000 C   0  0  1  0  0  0
   27.5674  -22.6042    0.0000 C   0  0
   29.9334  -18.5383    0.0000 C   0  0  2  0  0  0
   27.5733  -18.5383    0.0000 C   0  0
   28.7416  -17.8607    0.0000 C   0  0
   31.0959  -19.2160    0.0000 C   0  0
   25.2190  -21.2489    0.0000 C   0  0  2  0  0  0
   26.4049  -19.2160    0.0000 C   0  0
   26.4049  -23.2818    0.0000 C   0  0
   29.9334  -17.1830    0.0000 C   0  0  1  0  0  0
   25.2190  -22.6042    0.0000 C   0  0
   24.0507  -20.5713    0.0000 C   0  0
   25.2073  -19.8936    0.0000 C   0  0
   31.1310  -16.4937    0.0000 C   0  0
   28.7299  -16.4879    0.0000 C   0  0
   24.0507  -23.2818    0.0000 C   0  0
   22.8766  -21.2489    0.0000 C   0  0
   32.3286  -17.1888    0.0000 C   0  0
   22.8766  -22.6042    0.0000 C   0  0  2  0  0  0
   33.5261  -16.4937    0.0000 C   0  0
   21.6907  -23.2818    0.0000 O   0  0
   34.7295  -17.1888    0.0000 C   0  0
   35.9270  -16.4994    0.0000 C   0  0
   34.7237  -18.5734    0.0000 C   0  0
   35.9419  -17.8888    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  1  2  1  0
  1  3  1  0
 26 29  1  0
M  END
> <Source_Id>
C15519
LMST01010018
M_xol25oh_r
DB04705

> <Synonyms>
Cholest-5-ene-3beta,25-diol
 25-Hydroxycholesterol
LMST01010018
25-Hydroxycholesterol
(3BETA)-CHOLEST-5-ENE-3,25-DIOL

> <Source>
KEGG_Compound
LipidMaps
SanDiego_SBML
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Cholest-5-ene-3beta,25-diol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11246

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   22.0834  -16.8511    0.0000 C   0  0  1  0  0  0
   20.9099  -17.5284    0.0000 C   0  0  1  0  0  0
   22.0834  -15.4966    0.0000 C   0  0  1  0  0  0
   24.4307  -16.8511    0.0000 C   0  0
   19.7420  -16.8511    0.0000 C   0  0  1  0  0  0
   20.9040  -18.8830    0.0000 C   0  0  1  0  0  0
   23.2688  -14.8192    0.0000 C   0  0  2  0  0  0
   20.9099  -14.8192    0.0000 C   0  0
   22.0775  -14.1420    0.0000 C   0  0
   24.4307  -15.4966    0.0000 C   0  0
   18.5567  -17.5284    0.0000 C   0  0  2  0  0  0
   19.7420  -15.4966    0.0000 C   0  0
   19.7420  -19.5602    0.0000 C   0  0
   23.2688  -13.4645    0.0000 C   0  0  1  0  0  0
   18.5567  -18.8830    0.0000 C   0  0
   17.3889  -16.8511    0.0000 C   0  0
   18.5450  -16.1737    0.0000 C   0  0
   24.4658  -12.7755    0.0000 C   0  0
   22.0658  -12.7697    0.0000 C   0  0
   17.3889  -19.5602    0.0000 C   0  0
   16.2154  -17.5284    0.0000 C   0  0
   25.6629  -13.4703    0.0000 C   0  0
   16.2154  -18.8830    0.0000 C   0  0  2  0  0  0
   26.8598  -12.7755    0.0000 C   0  0
   15.0302  -19.5602    0.0000 O   0  0
   28.0625  -13.4703    0.0000 C   0  0
   29.2595  -12.7812    0.0000 C   0  0
   28.0567  -14.8543    0.0000 C   0  0
   29.2744  -14.1700    0.0000 O   0  0
   22.1318  -19.5921    0.0000 O   0  0
  1  4  1  1
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  1  2  1  0
  1  3  1  0
 26 29  1  0
  6 30  1  6
M  END
> <Source_Id>
C15520
M_xoltri25_r

> <Synonyms>
Cholest-5-ene-3beta,7alpha,25-triol
 7alpha,25-Dihydroxycholesterol
7-alpha,25-Dihydroxycholesterol

> <Source>
KEGG_Compound
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cholest-5-ene-3beta,7alpha,25-triol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11247

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910582D

 18 19  0  0  1  0            999 V2000
   24.1048  -22.2966    0.0000 C   0  0
   24.1048  -20.8841    0.0000 C   0  0
   22.8842  -23.0118    0.0000 N   0  0
   25.3257  -22.9943    0.0000 N   0  0
   22.8725  -20.1807    0.0000 N   0  0
   25.3257  -20.1748    0.0000 C   0  0
   21.6518  -22.3083    0.0000 C   0  0
   26.5232  -22.2966    0.0000 C   0  0
   21.6285  -20.8957    0.0000 C   0  0
   26.5232  -20.8841    0.0000 N   0  0
   25.3257  -18.7856    0.0000 O   0  0
   27.7325  -22.9943    0.0000 N   0  0
   20.4542  -20.2736    0.0000 C   0  0  2  0  0  0
   19.2624  -20.9945    0.0000 C   0  0  2  0  0  0
   20.4368  -18.8844    0.0000 O   0  0
   18.0475  -20.3144    0.0000 C   0  0
   19.2216  -22.3840    0.0000 O   0  0
   24.1048  -19.4841    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 14 17  1  1
  7  9  1  0
  8 10  2  0
  2 18  1  0
M  END
> <Source_Id>
C15522

> <Synonyms>
4a-Hydroxytetrahydrobiopterin
 4a-Hydroxy-5,6,4,8-tetrahydrobiopterin
 (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a- hydroxypterin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4a-Hydroxytetrahydrobiopterin

> <Canonical_Smiles>
C[C@H](O)[C@H](O)C1CNC2=NC(=NC(=O)C2(O)N1)N

> <MMDid>
11248

> <Molecular_Formula>
C9H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.112405

$$$$

  SciTegic01210910582D

 11 11  0  0  0  0            999 V2000
   29.4199  -20.2618    0.0000 C   0  0
   30.5627  -20.8911    0.0000 C   0  0
   28.2005  -20.9740    0.0000 C   0  0
   29.4199  -18.8497    0.0000 C   0  0
   30.5627  -22.3540    0.0000 O   0  0
   31.7694  -20.1851    0.0000 O   0  0
   26.9875  -20.2618    0.0000 C   0  0
   28.2005  -18.1565    0.0000 N   0  0
   26.9875  -18.8497    0.0000 C   0  0
   25.7808  -18.1565    0.0000 O   0  0
   30.6234  -18.1493    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  9 10  1  0
  8  9  2  0
  4 11  1  0
M  END
> <Source_Id>
C15523
CPD-6962

> <Synonyms>
2,6-Dihydroxynicotinate
2,6-dihydroxynicotinate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxynicotinate

> <Canonical_Smiles>
OC(=O)c1ccc(O)nc1O

> <MMDid>
11249

> <Molecular_Formula>
C6H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.021859

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
   26.9323  -17.0843    0.0000 N   0  0
   26.3960  -19.3265    0.0000 C   0  0  1  0  0  0
   24.6718  -17.0843    0.0000 C   0  0
   26.9323  -15.7742    0.0000 C   0  0
   26.0062  -20.5452    0.0000 C   0  0  1  0  0  0
   25.3238  -18.5527    0.0000 O   0  0
   24.6718  -15.7742    0.0000 C   0  0
   23.5384  -17.7423    0.0000 N   0  0
   25.8051  -15.1162    0.0000 N   0  0
   24.6840  -20.5452    0.0000 C   0  0  1  0  0  0
   26.7616  -21.5870    0.0000 O   0  0
   24.2756  -19.3083    0.0000 C   0  0  1  0  0  0
   23.5384  -15.1284    0.0000 C   0  0
   22.4172  -17.0843    0.0000 C   0  0
   24.0197  -21.4713    0.0000 O   0  0
   23.0631  -18.9305    0.0000 C   0  0
   22.4172  -15.7742    0.0000 N   0  0
   23.5324  -13.8365    0.0000 N   0  0
   22.6427  -21.4591    0.0000 P   0  0
   21.2961  -19.7652    0.0000 O   0  0
   22.7463  -20.2283    0.0000 O   0  0
   21.3814  -21.4896    0.0000 O   0  0
   22.6367  -22.7631    0.0000 O   0  0
   19.2306  -19.7896    0.0000 P   0  0
   19.2306  -22.5254    0.0000 O   0  0
   19.2428  -18.4795    0.0000 O   0  0
   17.9327  -19.7956    0.0000 O   0  0
   19.2366  -25.1638    0.0000 P   0  0
   20.5833  -25.1332    0.0000 O   0  0
   19.2122  -26.6931    0.0000 O   0  0
   17.9388  -25.1394    0.0000 O   0  0
   21.6982  -24.4935    0.0000 C   0  0
   22.8194  -25.1394    0.0000 C   0  0
   23.9406  -24.4874    0.0000 C   0  0
   22.8072  -26.2849    0.0000 C   0  0
   22.7890  -23.7989    0.0000 C   0  0
   25.0617  -25.1394    0.0000 C   0  0
   23.9406  -23.1957    0.0000 O   0  0
   26.1767  -24.4874    0.0000 N   0  0
   25.0617  -26.4311    0.0000 O   0  0
   27.2979  -25.1394    0.0000 C   0  0
   28.4191  -24.4874    0.0000 C   0  0
   29.5402  -25.1332    0.0000 C   0  0
   30.6552  -24.4874    0.0000 N   0  0
   29.5402  -26.4311    0.0000 O   0  0
   31.7764  -25.1332    0.0000 C   0  0
   32.8975  -24.4874    0.0000 C   0  0
   34.0185  -25.1332    0.0000 S   0  0
   35.1397  -24.4874    0.0000 C   0  0
   36.2548  -25.1332    0.0000 C   0  0
   35.1397  -23.1957    0.0000 O   0  0
   37.3758  -24.4874    0.0000 C   0  0
   38.4970  -25.1332    0.0000 C   0  0
   37.3758  -23.2017    0.0000 C   0  0
   39.6244  -24.4935    0.0000 C   0  0
   38.4910  -22.5498    0.0000 C   0  0
   39.6122  -23.1957    0.0000 C   0  0
   36.2533  -26.5300    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  2  0
 54 56  1  0
 55 57  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 56 57  2  0
 50 58  2  0
M  END
> <Source_Id>
C15524

> <Synonyms>
Phenylglyoxylyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phenylglyoxylyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c4ccccc4

> <MMDid>
11250

> <Molecular_Formula>
C29H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.136345

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   26.9163  -21.3023    0.0000 C   0  0
   28.1286  -22.0134    0.0000 C   0  0
   25.7098  -22.0076    0.0000 C   0  0
   26.9221  -19.9034    0.0000 C   0  0
   29.3411  -21.3139    0.0000 C   0  0
   28.1229  -23.4065    0.0000 O   0  0
   24.4916  -21.3023    0.0000 C   0  0
   25.7156  -23.4006    0.0000 O   0  0
   25.7098  -19.2039    0.0000 C   0  0
   28.1403  -19.2098    0.0000 O   0  0
   29.3468  -19.9150    0.0000 C   0  0
   24.4916  -19.9034    0.0000 C   0  0
   30.5650  -19.2215    0.0000 C   0  0
   23.2851  -19.2039    0.0000 O   0  0
   31.7716  -19.9267    0.0000 C   0  0
   30.5650  -17.8226    0.0000 C   0  0
   32.9898  -19.2332    0.0000 C   0  0
   31.7832  -17.1232    0.0000 C   0  0
   32.9955  -17.8343    0.0000 C   0  0
   34.2080  -17.1406    0.0000 O   0  0
   34.1910  -19.9350    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  9 12  2  0
 18 19  1  0
 17 21  1  0
M  END
> <Source_Id>
C15525

> <Synonyms>
Eriodictyol chalcone
 2',3,4,4',6'-Pentahydroxychalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Eriodictyol chalcone

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1

> <MMDid>
11251

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910582D

 61 65  0  0  1  0            999 V2000
   27.1620  -17.3989    0.0000 C   0  0
   25.9212  -16.7349    0.0000 C   0  0  2  0  0  0
   28.4377  -16.9214    0.0000 C   0  0
   26.9347  -18.7737    0.0000 N   0  0
   24.9076  -17.7194    0.0000 C   0  0  1  0  0  0
   25.9388  -15.3368    0.0000 C   0  0
   29.6842  -17.4456    0.0000 C   0  0
   25.5484  -18.9892    0.0000 C   0  0
   23.5038  -17.7135    0.0000 C   0  0
   24.3834  -16.4263    0.0000 C   0  0
   24.7329  -14.6321    0.0000 C   0  0
   30.8900  -16.7291    0.0000 C   0  0
   29.9814  -18.8146    0.0000 N   0  0
   24.8786  -20.2766    0.0000 C   0  0
   22.8165  -16.4962    0.0000 C   0  0
   24.7503  -13.2283    0.0000 C   0  0
   31.9386  -17.6611    0.0000 C   0  0
   30.8843  -15.3137    0.0000 C   0  0
   31.3735  -18.9426    0.0000 C   0  0
   25.5484  -21.5581    0.0000 C   0  0
   21.4184  -16.4845    0.0000 O   0  0
   23.5212  -15.2845    0.0000 O   0  0
   23.5505  -12.5176    0.0000 O   0  0
   25.9678  -12.5409    0.0000 O   0  0
   33.3366  -17.6554    0.0000 C   0  0
   32.0958  -14.6147    0.0000 C   0  0
   31.8978  -20.2417    0.0000 C   0  0
   24.9076  -22.8163    0.0000 C   0  0
   26.9290  -21.7620    0.0000 N   0  0
   34.0240  -16.4379    0.0000 C   0  0
   32.0958  -13.2166    0.0000 O   0  0
   33.3133  -15.3078    0.0000 O   0  0
   31.3385  -21.5348    0.0000 C   0  0
   25.9154  -23.7832    0.0000 C   0  0
   23.5329  -23.0435    0.0000 C   0  0
   27.1562  -23.1484    0.0000 C   0  0
   35.4277  -16.4263    0.0000 C   0  0
   31.9445  -22.8105    0.0000 C   0  0
   29.9521  -21.7270    0.0000 N   0  0
   25.9038  -25.1872    0.0000 C   0  0
   23.0437  -24.3483    0.0000 C   0  0
   28.4377  -23.6260    0.0000 C   0  0
   36.1210  -15.2088    0.0000 O   0  0
   36.1384  -17.6378    0.0000 O   0  0
   30.9250  -23.7601    0.0000 C   0  0
   33.2957  -22.4377    0.0000 C   0  0
   29.6959  -23.1018    0.0000 C   0  0
   24.6747  -25.8919    0.0000 C   0  0
   21.6689  -24.5814    0.0000 O   0  0
   23.9290  -25.4260    0.0000 O   0  0
   31.0589  -25.1522    0.0000 C   0  0
   34.2861  -23.4163    0.0000 C   0  0
   24.6689  -27.3016    0.0000 C   0  0
   32.3404  -25.7347    0.0000 C   0  0
   35.6376  -23.0494    0.0000 O   0  0
   33.9366  -24.7736    0.0000 O   0  0
   23.4631  -27.9890    0.0000 O   0  0
   25.8746  -28.0007    0.0000 O   0  0
   32.4686  -27.1327    0.0000 C   0  0
   31.3211  -27.9366    0.0000 O   0  0
   33.7560  -27.7094    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  2  0
 20 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  1  0
 30 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 19  2  0
 34 36  2  0
 42 47  1  0
 45 47  2  0
M  END
> <Source_Id>
C15527

> <Synonyms>
Precorrin 1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Precorrin 1

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@H](CCC(=O)O)C2=N/C/1=C\c3[nH]c(Cc4[nH]c(Cc5[nH]c(C2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
11252

> <Molecular_Formula>
C41H46N4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.290886

$$$$

  SciTegic01210910582D

 27 30  0  0  1  0            999 V2000
   28.7991  -19.5649    0.0000 C   0  0  2  0  0  0
   27.5739  -18.8881    0.0000 C   0  0
   30.0069  -18.8590    0.0000 N   0  0
   28.7350  -20.9594    0.0000 C   0  0  2  0  0  0
   27.5623  -17.4878    0.0000 C   0  0
   26.3720  -19.6116    0.0000 C   0  0
   31.2146  -19.5416    0.0000 C   0  0
   29.9894  -17.4587    0.0000 C   0  0
   30.0302  -21.6479    0.0000 C   0  0
   26.3312  -16.7936    0.0000 C   0  0
   28.7641  -16.7702    0.0000 C   0  0
   25.1409  -18.9290    0.0000 C   0  0
   31.2321  -20.9419    0.0000 C   0  0
   30.0360  -23.0481    0.0000 C   0  0
   25.1175  -17.5228    0.0000 C   0  0
   23.9448  -19.6466    0.0000 O   0  0
   32.4398  -21.6362    0.0000 C   0  0
   31.2496  -23.7308    0.0000 C   0  0
   23.8981  -16.8460    0.0000 O   0  0
   22.7254  -18.9698    0.0000 C   0  0
   32.4574  -23.0247    0.0000 C   0  0
   33.6535  -20.9185    0.0000 O   0  0
   22.7022  -17.5638    0.0000 C   0  0
   33.6709  -23.7249    0.0000 O   0  0
   34.8670  -21.6012    0.0000 C   0  0
   34.8903  -23.0130    0.0000 C   0  0
   27.6369  -21.6460    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
  4 27  1  6
M  END
> <Source_Id>
C15530

> <Synonyms>
Corydaline
 (+)-Corydaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Corydaline

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(OC)c(OC)ccc4[C@H](C)[C@@H]3c2cc1OC

> <MMDid>
11253

> <Molecular_Formula>
C22H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.194009

$$$$

  SciTegic01210910582D

 20 21  0  0  0  0            999 V2000
   26.9761  -21.2779    0.0000 C   0  0
   28.1873  -21.9710    0.0000 C   0  0
   25.7648  -21.9710    0.0000 C   0  0
   26.9761  -19.8744    0.0000 C   0  0
   29.3929  -21.2721    0.0000 C   0  0
   28.1873  -23.3687    0.0000 O   0  0
   24.5477  -21.2779    0.0000 C   0  0
   25.7648  -23.3744    0.0000 O   0  0
   25.7648  -19.1698    0.0000 C   0  0
   29.3929  -19.8744    0.0000 C   0  0
   24.5477  -19.8744    0.0000 C   0  0
   30.6100  -19.1698    0.0000 C   0  0
   23.3362  -19.1698    0.0000 O   0  0
   31.8155  -19.8744    0.0000 C   0  0
   30.5984  -17.7721    0.0000 C   0  0
   33.0268  -19.1698    0.0000 C   0  0
   31.8098  -17.0733    0.0000 C   0  0
   33.0268  -17.7721    0.0000 C   0  0
   34.2382  -17.0733    0.0000 O   0  0
   24.5464  -24.0779    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
  9 11  1  0
 17 18  1  0
  8 20  1  0
M  END
> <Source_Id>
C15531

> <Synonyms>
2'-O-Methylisoliquiritigenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-O-Methylisoliquiritigenin

> <Canonical_Smiles>
COc1cc(O)ccc1C(=O)\C=C\c2ccc(O)cc2

> <MMDid>
11254

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   27.5533  -19.9098    0.0000 C   0  0
   28.7520  -20.6313    0.0000 C   0  0
   26.3257  -20.5847    0.0000 C   0  0  1  0  0  0
   29.9798  -19.9563    0.0000 C   0  0
   25.1329  -19.8632    0.0000 C   0  0
   26.3025  -21.9812    0.0000 N   0  0
   31.1783  -20.6779    0.0000 N   0  0
   23.9052  -20.5498    0.0000 O   0  0
   25.1562  -18.4610    0.0000 O   0  0
   32.4003  -19.9970    0.0000 C   0  0
   33.5988  -20.7185    0.0000 N   0  0
   32.4236  -18.5948    0.0000 O   0  0
   27.5154  -22.7088    0.0000 C   0  0
   28.7473  -22.0249    0.0000 C   0  0
   27.4922  -24.0799    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C15532

> <Synonyms>
N-Acetyl-L-citrulline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetyl-L-citrulline

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O

> <MMDid>
11255

> <Molecular_Formula>
C8H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.106257

$$$$

  SciTegic01210910582D

  9  8  0  0  1  0            999 V2000
   28.1616  -20.6431    0.0000 C   0  0  1  0  0  0
   29.4049  -19.9836    0.0000 C   0  0  1  0  0  0
   26.9941  -19.9018    0.0000 C   0  0
   28.1090  -22.0383    0.0000 N   0  0
   30.5898  -20.7365    0.0000 C   0  0
   29.4575  -18.5886    0.0000 O   0  0
   25.7508  -20.5556    0.0000 O   0  0
   26.9883  -18.5068    0.0000 O   0  0
   31.8416  -20.0826    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C15533

> <Synonyms>
4-Fluoro-L-threonine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluoro-L-threonine

> <Canonical_Smiles>
N[C@@H]([C@H](O)CF)C(=O)O

> <MMDid>
11256

> <Molecular_Formula>
C4H8FNO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.0488222

$$$$

  SciTegic01210910582D

 22 24  0  0  1  0            999 V2000
   21.4200  -16.7300    0.0000 C   0  0  1  0  0  0
   21.4200  -18.1300    0.0000 C   0  0
   22.6100  -18.8300    0.0000 C   0  0
   23.8700  -18.1300    0.0000 C   0  0  2  0  0  0
   23.8700  -16.7300    0.0000 C   0  0  1  0  0  0
   22.6100  -16.0300    0.0000 C   0  0  1  0  0  0
   25.0600  -18.8300    0.0000 C   0  0
   26.2500  -18.1300    0.0000 C   0  0  1  0  0  0
   26.2500  -16.7300    0.0000 C   0  0
   25.0600  -16.0300    0.0000 C   0  0
   27.4400  -18.8300    0.0000 C   0  0
   20.2300  -16.0300    0.0000 C   0  0
   22.6100  -14.6300    0.0000 C   0  0
   21.4200  -13.9300    0.0000 C   0  0
   21.4200  -12.5300    0.0000 C   0  0  2  0  0  0
   22.6100  -11.8300    0.0000 C   0  0
   22.6100  -10.4300    0.0000 C   0  0  2  0  0  0
   21.4200   -9.7300    0.0000 C   0  0
   20.1600  -10.4300    0.0000 C   0  0
   20.1600  -11.8300    0.0000 O   0  0
   18.9700   -9.7300    0.0000 O   0  0
   23.8000   -9.7300    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  1
  8 11  1  1
  1 12  1  6
  6 13  1  6
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 19 21  2  0
 17 22  1  6
M  END
> <Source_Id>
C15536

> <Synonyms>
Dihydromonacolin L

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydromonacolin L

> <Canonical_Smiles>
C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1

> <MMDid>
11257

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910582D

 36 38  0  0  1  0            999 V2000
   30.3929  -20.4987    0.0000 C   0  0  1  0  0  0
   31.4850  -21.1203    0.0000 C   0  0
   29.6204  -21.3525    0.0000 C   0  0  1  0  0  0
   30.3929  -19.2377    0.0000 C   0  0  2  0  0  0
   32.5770  -20.4987    0.0000 C   0  0  1  0  0  0
   31.4737  -22.4831    0.0000 C   0  0
   27.1830  -21.3356    0.0000 C   0  0  1  0  0  0
   28.7430  -18.1853    0.0000 C   0  0
   31.4850  -18.6158    0.0000 C   0  0
   30.4778  -17.9757    0.0000 C   0  0
   33.6406  -21.2165    0.0000 O   0  0
   32.5770  -19.2377    0.0000 C   0  0
   27.1830  -20.0680    0.0000 C   0  0
   26.0909  -21.9686    0.0000 C   0  0  2  0  0  0
   26.0966  -18.1909    0.0000 C   0  0  1  0  0  0
   26.0909  -19.4462    0.0000 C   0  0
   28.2411  -19.1075    0.0000 C   0  0
   28.2965  -20.6290    0.0000 C   0  0
   24.9992  -21.3356    0.0000 C   0  0
   24.9992  -20.0680    0.0000 C   0  0
   23.9140  -19.4462    0.0000 C   0  0
   34.9253  -20.5902    0.0000 C   0  0
   36.0843  -21.3722    0.0000 C   0  0
   34.9539  -19.1832    0.0000 O   0  0
   25.1191  -17.2110    0.0000 O   0  0
   25.1191  -15.8110    0.0000 C   0  0
   26.3357  -15.1085    0.0000 C   0  0
   23.9187  -15.1180    0.0000 O   0  0
   26.0906  -23.3799    0.0000 O   0  0
   24.8926  -24.0713    0.0000 C   0  0
   23.7046  -23.3851    0.0000 C   0  0
   24.8922  -25.4797    0.0000 O   0  0
   29.6204  -22.7525    0.0000 O   0  0
   30.6103  -23.7424    0.0000 C   0  0
   32.0866  -23.7342    0.0000 C   0  0
   30.2498  -25.0880    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  6
  7 14  1  0
  8 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  9 12  1  0
 15 16  1  0
 19 20  1  0
  1  2  1  1
  1  3  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  2  0
 14 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  2  0
  3 33  1  6
 33 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Source_Id>
C15537

> <Synonyms>
Taxuyunnanin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Taxuyunnanin C

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(=C2[C@H](C[C@]3(C)CC[C@H](OC(=O)C)C(=C)[C@H]3[C@H](OC(=O)C)[C@H]1C2(C)C)OC(=O)C)C

> <MMDid>
11258

> <Molecular_Formula>
C28H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.27232

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   29.3137  -20.4090    0.0000 C   0  0  1  0  0  0
   30.4048  -21.0300    0.0000 C   0  0
   28.5419  -21.2620    0.0000 C   0  0  1  0  0  0
   29.3137  -19.1492    0.0000 C   0  0  2  0  0  0
   31.4957  -20.4090    0.0000 C   0  0  1  0  0  0
   30.3935  -22.3915    0.0000 C   0  0
   26.1069  -21.2451    0.0000 C   0  0  1  0  0  0
   27.6654  -18.0978    0.0000 C   0  0
   30.4048  -18.5279    0.0000 C   0  0
   29.3985  -17.8884    0.0000 C   0  0
   32.5583  -21.1261    0.0000 O   0  0
   31.4957  -19.1492    0.0000 C   0  0
   26.1069  -19.9787    0.0000 C   0  0
   25.0158  -21.8775    0.0000 C   0  0  2  0  0  0
   25.0215  -18.1034    0.0000 C   0  0  1  0  0  0
   25.0158  -19.3575    0.0000 C   0  0
   27.1640  -19.0191    0.0000 C   0  0
   27.2193  -20.5392    0.0000 C   0  0
   23.9252  -21.2451    0.0000 C   0  0
   23.9252  -19.9787    0.0000 C   0  0
   22.8410  -19.3575    0.0000 C   0  0
   33.8417  -20.5004    0.0000 C   0  0
   34.9996  -21.2817    0.0000 C   0  0
   33.8703  -19.0948    0.0000 O   0  0
   24.0450  -17.1245    0.0000 O   0  0
   25.0155  -23.2874    0.0000 O   0  0
   23.8187  -23.9782    0.0000 C   0  0
   22.6318  -23.2926    0.0000 C   0  0
   23.8183  -25.3852    0.0000 O   0  0
   28.5419  -22.6606    0.0000 O   0  0
   29.5309  -23.6496    0.0000 C   0  0
   31.0058  -23.6414    0.0000 C   0  0
   29.1707  -24.9939    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  1
  5 11  1  6
  5 12  1  0
  7 13  1  6
  7 14  1  0
  8 15  1  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
 16 20  2  0
 20 21  1  0
  9 12  1  0
 15 16  1  0
 19 20  1  0
  1  2  1  1
  1  3  1  0
 11 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  1
 14 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
  3 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source_Id>
C15538

> <Synonyms>
10-Desacetyltaxuyunnanin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-Desacetyltaxuyunnanin C

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(=O)C)C(=C)[C@H]3[C@H](OC(=O)C)[C@H]1C2(C)C)C

> <MMDid>
11259

> <Molecular_Formula>
C26H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.261755

$$$$

  SciTegic01210910582D

 71 71  0  0  1  0            999 V2000
   21.7375  -19.9289    0.0000 C   0  0  2  0  0  0
   21.7375  -21.3170    0.0000 C   0  0  2  0  0  0
   22.9347  -19.2349    0.0000 O   0  0
   20.5344  -19.2349    0.0000 C   0  0
   22.9347  -22.0110    0.0000 C   0  0  1  0  0  0
   20.5344  -22.0110    0.0000 O   0  0
   24.1433  -19.9289    0.0000 C   0  0  3  0  0  0
   19.4818  -20.1373    0.0000 O   0  0
   24.1433  -21.3170    0.0000 C   0  0  1  0  0  0
   22.9347  -23.3990    0.0000 O   0  0
   25.3405  -19.2349    0.0000 O   0  0
   25.3405  -22.0110    0.0000 O   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   28.5212  -19.2521    0.0000 O   0  0
   32.1541  -17.1287    0.0000 C   0  0
   34.5575  -18.5161    0.0000 C   0  0
   35.7592  -19.2101    0.0000 C   0  0
   36.9607  -18.5161    0.0000 C   0  0
   38.1624  -19.2101    0.0000 C   0  0
   26.9163  -19.2313    0.0000 P   0  0
   26.9175  -17.9007    0.0000 O   0  0
   26.9175  -20.5555    0.0000 O   0  0
   36.9605  -17.1368    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
   30.9525  -19.2101    0.0000 C   0  0
   32.1541  -18.5161    0.0000 C   0  0
   33.3557  -19.2101    0.0000 C   0  0
   29.7508  -18.5161    0.0000 C   0  0
   32.1541  -17.1287    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  1
  7  9  1  0
 20 21  2  0
 21 22  1  0
 19 20  1  0
 23 17  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 11 23  1  0
 15 19  1  0
 14 18  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 29  1  0
 28 31  1  0
 27 28  2  0
 27 30  1  0
 28 29  1  0
 30 34  1  0
 33 36  1  0
 32 33  2  0
 32 35  1  0
 33 34  1  0
 35 39  1  0
 38 41  1  0
 37 38  2  0
 37 40  1  0
 38 39  1  0
 40 44  1  0
 43 46  1  0
 42 43  2  0
 42 45  1  0
 43 44  1  0
 45 49  1  0
 48 51  1  0
 47 48  2  0
 47 50  1  0
 48 49  1  0
 50 54  1  0
 53 56  1  0
 52 53  2  0
 52 55  1  0
 53 54  1  0
 55 59  1  0
 58 61  1  0
 57 58  2  0
 57 60  1  0
 58 59  1  0
 60 64  1  0
 63 66  1  0
 62 63  2  0
 62 65  1  0
 63 64  1  0
 65 69  1  0
 68 71  1  0
 67 68  2  0
 67 70  1  0
 68 69  1  0
 70 17  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15  13  14  15  16  18  27  28  29  30  31  32  33  34  35  36
M  SAL   1 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   1 15  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
M  SAL   1  5  67  68  69  70  71
M  SBL   1  2  21  71
M  SPA   1  5  13  14  15  16  18
M  SMT   1 10
M  SDI   1  4   29.6800  -20.3700   29.6800  -17.5700
M  SDI   1  4   33.8100  -17.5000   33.8100  -20.3000
M  END
> <Source_Id>
C15542

> <Synonyms>
D-Mannosyl-1-phosphoundecaprenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Mannosyl-1-phosphoundecaprenol

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
11260

> <Molecular_Formula>
C61H101O9P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.718322

$$$$

  SciTegic01210910582D

 16 17  0  0  0  0            999 V2000
   27.8392  -21.6577    0.0000 C   0  0
   27.8392  -22.9989    0.0000 C   0  0
   26.6748  -20.9990    0.0000 C   0  0
   28.9732  -20.9930    0.0000 N   0  0
   30.1561  -22.9989    0.0000 N   0  0
   26.6748  -23.6755    0.0000 N   0  0
   25.5286  -21.6577    0.0000 N   0  0
   26.6688  -19.6700    0.0000 N   0  0
   30.1561  -21.6577    0.0000 C   0  0
   25.5286  -22.9989    0.0000 C   0  0
   27.9916  -19.0847    0.0000 C   0  0
   28.5831  -17.9751    0.0000 C   0  0
   30.0341  -17.9995    0.0000 C   0  0
   30.6925  -16.8472    0.0000 C   0  0
   30.6987  -19.1458    0.0000 C   0  0
   32.0987  -19.1458    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  5  9  1  0
  7 10  1  0
 15 16  1  0
M  END
> <Source_Id>
C15545

> <Synonyms>
cis-Zeatin
 (Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-Zeatin

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2[nH]cnc12)\CO

> <MMDid>
11261

> <Molecular_Formula>
C10H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.11201

$$$$

  SciTegic01210910582D

 27 29  0  0  1  0            999 V2000
   32.4126  -22.3043    0.0000 C   0  0
   32.4067  -23.7143    0.0000 C   0  0
   33.6246  -21.6168    0.0000 C   0  0
   31.0782  -21.8672    0.0000 N   0  0
   31.0725  -24.1455    0.0000 N   0  0
   33.6246  -24.4135    0.0000 N   0  0
   34.8366  -22.3101    0.0000 N   0  0
   33.6246  -20.2183    0.0000 N   0  0
   30.2566  -23.0093    0.0000 C   0  0
   34.8366  -23.7143    0.0000 C   0  0
   32.4126  -19.5131    0.0000 C   0  0
   32.4126  -18.1149    0.0000 C   0  0
   31.2065  -17.4156    0.0000 C   0  0
   29.9946  -18.1149    0.0000 C   0  0
   31.2065  -16.0172    0.0000 C   0  0
   28.7767  -17.4156    0.0000 O   0  0
   27.5589  -18.1089    0.0000 C   0  0  2  0  0  0
   26.3527  -17.4156    0.0000 O   0  0
   27.5589  -19.5131    0.0000 C   0  0  1  0  0  0
   25.1349  -18.1089    0.0000 C   0  0  1  0  0  0
   26.3527  -20.2124    0.0000 C   0  0  2  0  0  0
   28.7767  -20.2124    0.0000 O   0  0
   25.1349  -19.5131    0.0000 C   0  0  2  0  0  0
   23.9287  -17.4097    0.0000 C   0  0
   26.3527  -21.6109    0.0000 O   0  0
   23.9230  -20.2124    0.0000 O   0  0
   22.7226  -18.0973    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 17 16  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  0
 20 24  1  1
 21 25  1  1
 23 26  1  6
 24 27  1  0
  5  9  1  0
  7 10  1  0
 21 23  1  0
M  END
> <Source_Id>
C15546

> <Synonyms>
O-beta-D-Glucopyranosyl-cis-zeatin
 cis-Zeatin-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-beta-D-Glucopyranosyl-cis-zeatin

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2[nH]cnc12)\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

> <MMDid>
11262

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910582D

 62 66  0  0  1  0            999 V2000
   18.7600  -22.1900    0.0000 N   0  0
   18.2000  -24.3600    0.0000 C   0  0  2  0  0  0
   16.5200  -22.1900    0.0000 C   0  0
   18.7600  -20.8600    0.0000 C   0  0
   17.1500  -23.5900    0.0000 O   0  0
   17.8500  -25.6200    0.0000 C   0  0  1  0  0  0
   16.5200  -20.8600    0.0000 C   0  0
   15.4000  -22.8200    0.0000 N   0  0
   17.6400  -20.2300    0.0000 N   0  0
   16.1000  -24.3600    0.0000 C   0  0  1  0  0  0
   16.5200  -25.6200    0.0000 C   0  0  1  0  0  0
   18.4800  -26.4600    0.0000 O   0  0
   15.4000  -20.2300    0.0000 C   0  0
   14.2800  -22.1900    0.0000 C   0  0
   14.9100  -24.0100    0.0000 C   0  0
   15.8900  -26.5300    0.0000 O   0  0
   14.2800  -20.8600    0.0000 N   0  0
   15.4000  -19.0400    0.0000 N   0  0
   13.2300  -24.9200    0.0000 O   0  0
   14.4900  -26.5300    0.0000 P   0  0
   11.1300  -24.8500    0.0000 P   0  0
   14.5600  -25.2000    0.0000 O   0  0
   13.3000  -26.4600    0.0000 O   0  0
   14.4900  -27.7900    0.0000 O   0  0
   11.1300  -27.6500    0.0000 O   0  0
   11.1300  -23.4500    0.0000 O   0  0
    9.8700  -24.9200    0.0000 O   0  0
   11.1300  -30.3100    0.0000 P   0  0
   12.4600  -30.3100    0.0000 O   0  0
   11.1300  -31.8500    0.0000 O   0  0
    9.8700  -30.3100    0.0000 O   0  0
   13.5800  -29.6800    0.0000 C   0  0
   14.7000  -30.3100    0.0000 C   0  0
   15.7500  -29.6800    0.0000 C   0  0
   14.7000  -31.4300    0.0000 C   0  0
   14.7000  -29.0500    0.0000 C   0  0
   16.8700  -30.3100    0.0000 C   0  0
   15.7500  -28.5600    0.0000 O   0  0
   17.9900  -29.6800    0.0000 N   0  0
   16.8700  -31.5000    0.0000 O   0  0
   19.1100  -30.3100    0.0000 C   0  0
   20.2300  -29.6800    0.0000 C   0  0
   21.3500  -30.3100    0.0000 C   0  0
   22.4700  -29.6800    0.0000 N   0  0
   21.3500  -31.5700    0.0000 O   0  0
   23.5200  -30.3100    0.0000 C   0  0
   24.6400  -29.6100    0.0000 C   0  0
   25.7600  -30.3100    0.0000 S   0  0
   30.7300  -30.3100    0.0000 C   0  0
   30.7300  -31.7100    0.0000 C   0  0
   29.5400  -29.6100    0.0000 C   0  0
   31.9200  -29.6100    0.0000 C   0  0
   29.4700  -32.4100    0.0000 C   0  0
   31.9200  -32.4100    0.0000 C   0  0
   28.2800  -30.3100    0.0000 C   0  0
   29.5400  -28.2100    0.0000 O   0  0
   33.1100  -30.3100    0.0000 C   0  0
   28.2800  -31.7100    0.0000 C   0  0
   29.4700  -33.8100    0.0000 O   0  0
   33.1100  -31.7100    0.0000 C   0  0
   27.0900  -29.6100    0.0000 C   0  0
   27.0900  -28.2100    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 50  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 50 54  1  0
 51 55  1  0
 51 56  1  0
 52 57  2  0
 53 58  1  0
 53 59  1  0
 54 60  2  0
 55 61  1  0
 61 62  2  0
 55 58  2  0
 57 60  1  0
 48 61  1  0
M  END
> <Source_Id>
C15547

> <Synonyms>
1,4-Dihydroxy-2-naphthoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-Dihydroxy-2-naphthoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4cc(O)c5ccccc5c4O

> <MMDid>
11263

> <Molecular_Formula>
C32H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.14691

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   30.8700  -20.0200    0.0000 C   0  0  1  0  0  0
   32.0600  -19.3200    0.0000 O   0  0
   30.8700  -21.4200    0.0000 C   0  0  1  0  0  0
   33.2500  -20.0200    0.0000 C   0  0  1  0  0  0
   32.0600  -22.0500    0.0000 C   0  0  2  0  0  0
   29.6800  -22.0500    0.0000 O   0  0
   33.2500  -21.4200    0.0000 C   0  0  2  0  0  0
   34.4400  -19.3200    0.0000 C   0  0
   32.0600  -23.4500    0.0000 O   0  0
   34.4400  -22.0500    0.0000 O   0  0
   35.6300  -20.0200    0.0000 O   0  0
   27.3000  -19.3200    0.0000 C   0  0  1  0  0  0
   26.1100  -18.6200    0.0000 C   0  0  1  0  0  0
   28.4900  -18.6200    0.0000 C   0  0  2  0  0  0
   26.1100  -17.2200    0.0000 C   0  0  2  0  0  0
   24.9200  -19.3200    0.0000 O   0  0
   28.4900  -17.2200    0.0000 C   0  0
   29.6800  -19.3200    0.0000 O   0  0
   27.3000  -16.5200    0.0000 O   0  0
   24.9200  -16.5200    0.0000 C   0  0
   29.6800  -16.5200    0.0000 O   0  0
   27.3000  -20.7200    0.0000 O   0  0
   23.7300  -17.2200    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  1  0
  4  8  1  6
  5  9  1  6
  7 10  1  1
  5  7  1  0
  8 11  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  6
 14 17  1  0
 14 18  1  6
 15 19  1  0
 15 20  1  1
 17 21  1  0
 17 19  1  0
 12 22  1  1
 20 23  1  0
  1 18  1  1
M  END
> <Source_Id>
C15548

> <Synonyms>
2-alpha-D-Glucosyl-D-glucose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-alpha-D-Glucosyl-D-glucose

> <Canonical_Smiles>
OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
11264

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910582D

 16 18  0  0  0  0            999 V2000
   22.1900  -16.8700    0.0000 C   0  0
   22.1900  -18.2700    0.0000 C   0  0
   23.4024  -18.9700    0.0000 C   0  0
   24.6149  -18.2700    0.0000 C   0  0
   24.6149  -16.8700    0.0000 C   0  0
   23.4024  -16.1700    0.0000 C   0  0
   25.8273  -18.9700    0.0000 C   0  0
   27.0397  -18.2700    0.0000 C   0  0
   27.0397  -16.8700    0.0000 C   0  0
   25.8273  -16.1700    0.0000 O   0  3
   28.2373  -16.1785    0.0000 C   0  0
   29.4256  -16.8645    0.0000 C   0  0
   30.6380  -16.1645    0.0000 C   0  0
   30.6380  -14.7645    0.0000 C   0  0
   29.4497  -14.0785    0.0000 C   0  0
   28.2373  -14.7785    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C15549

> <Synonyms>
Anthocyanin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthocyanin

> <Canonical_Smiles>
c1ccc(cc1)c2ccc3ccccc3[o+]2

> <MMDid>
11265

> <Molecular_Formula>
C15H11O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
207.081539

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   25.9371  -18.6436    0.0000 C   0  0
   26.0011  -20.0444    0.0000 C   0  0
   27.1569  -17.9433    0.0000 C   0  0
   24.7289  -17.9316    0.0000 O   0  3
   27.0342  -20.6805    0.0000 O   0  0
   24.7172  -20.7389    0.0000 C   0  0
   28.3708  -18.6494    0.0000 C   0  0
   27.1569  -16.5368    0.0000 C   0  0
   23.5091  -18.6320    0.0000 C   0  0
   28.3474  -21.4509    0.0000 C   0  0  2  0  0  0
   23.5032  -20.0327    0.0000 C   0  0
   29.5906  -17.9490    0.0000 C   0  0
   28.3767  -15.8364    0.0000 C   0  0
   22.2950  -17.9258    0.0000 C   0  0
   28.3474  -22.8458    0.0000 O   0  0
   29.5615  -20.7505    0.0000 C   0  0  1  0  0  0
   22.2950  -20.7331    0.0000 C   0  0
   29.5964  -16.5425    0.0000 C   0  0
   21.0811  -18.6320    0.0000 C   0  0
   29.5615  -23.5461    0.0000 C   0  0  1  0  0  0
   30.7637  -21.4509    0.0000 C   0  0  2  0  0  0
   29.5615  -19.3557    0.0000 O   0  0
   21.0811  -20.0327    0.0000 C   0  0
   30.7637  -22.8458    0.0000 C   0  0  2  0  0  0
   29.5615  -24.9412    0.0000 C   0  0
   31.9776  -20.7505    0.0000 O   0  0
   31.9776  -23.5404    0.0000 O   0  0
   28.3534  -25.6415    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 20 24  1  0
 20 25  1  1
 21 26  1  1
 24 27  1  6
 25 28  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 24  1  0
  1  2  1  0
M  CHG  1   4   1
M  END
> <Source_Id>
C15550

> <Synonyms>
Anthocyanin 3'-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthocyanin 3'-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11266

> <Molecular_Formula>
C21H21O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
385.129279

$$$$

  SciTegic01210910582D

 25 25  0  0  0  0            999 V2000
   27.0420  -17.4792    0.0000 N   0  0
   27.4628  -18.7884    0.0000 C   0  0
   28.1642  -16.6376    0.0000 C   0  0
   25.8263  -16.7778    0.0000 C   0  0
   28.8655  -18.7884    0.0000 N   0  0
   26.6212  -19.9573    0.0000 C   0  0
   29.2863  -17.4792    0.0000 C   0  0
   28.1642  -15.2349    0.0000 C   0  0
   24.6107  -17.5260    0.0000 C   0  0
   27.2290  -21.2197    0.0000 C   0  0
   30.6422  -17.0584    0.0000 Cl  0  0
   29.3798  -14.5335    0.0000 C   0  0
   26.3874  -22.3418    0.0000 C   0  0
   26.9484  -23.6509    0.0000 C   0  0
   23.3982  -16.8260    0.0000 C   0  0
   22.1858  -17.5260    0.0000 C   0  0
   22.1858  -18.9260    0.0000 C   0  0
   23.3982  -19.6260    0.0000 C   0  0
   24.6107  -18.9260    0.0000 C   0  0
   23.3986  -15.4001    0.0000 N   0  3
   24.5972  -14.7084    0.0000 O   0  5
   22.1724  -14.6917    0.0000 O   0  0
   30.6188  -15.2489    0.0000 O   0  5
   29.3804  -13.1601    0.0000 O   0  0
   32.7600  -15.1200    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
  5  7  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 12 24  2  0
M  CHG  4  20   1  21  -1  23  -1  25   1
M  END
> <Source_Id>
C15551

> <Synonyms>
CV 2961
 S 8308

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CV 2961

> <Canonical_Smiles>
[Na+].CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc2ccccc2[N+](=O)[O-]

> <MMDid>
11267

> <Molecular_Formula>
C16H17ClN3NaO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.08052971

$$$$

  SciTegic01210910582D

 36 40  0  0  0  0            999 V2000
   26.5650  -20.1309    0.0000 C   0  0
   26.1216  -18.8067    0.0000 N   0  0
   27.9590  -20.1366    0.0000 C   0  0
   25.8650  -21.3382    0.0000 C   0  0
   27.2590  -17.9726    0.0000 C   0  0
   24.8967  -18.1184    0.0000 C   0  0
   28.3965  -18.8067    0.0000 N   0  0
   28.6531  -21.3441    0.0000 C   0  0
   26.5590  -22.5457    0.0000 C   0  0
   23.6950  -18.8417    0.0000 C   0  0
   27.9531  -22.5516    0.0000 N   0  0
   22.4642  -18.1592    0.0000 C   0  0
   23.7241  -20.2184    0.0000 C   0  0
   21.2626  -18.8825    0.0000 C   0  0
   22.5109  -20.9650    0.0000 C   0  0
   21.2976  -20.2825    0.0000 C   0  0
   20.0773  -21.0167    0.0000 N   0  0
   22.5384  -22.4000    0.0000 C   0  0
   28.6385  -23.7475    0.0000 C   0  0
   30.0298  -23.7518    0.0000 C   0  0
   27.9401  -24.9482    0.0000 O   0  0
   30.7432  -22.5253    0.0000 C   0  0
   30.7168  -24.9500    0.0000 C   0  0
   32.1300  -22.5298    0.0000 C   0  0
   32.8339  -21.3197    0.0000 C   0  0
   32.1379  -20.1050    0.0000 C   0  0
   30.7511  -20.1004    0.0000 C   0  0
   30.0472  -21.3105    0.0000 C   0  0
   30.0294  -26.1321    0.0000 C   0  0
   30.7257  -27.3467    0.0000 C   0  0
   32.1257  -27.3510    0.0000 C   0  0
   32.8130  -26.1689    0.0000 C   0  0
   32.1168  -24.9543    0.0000 C   0  0
   25.8507  -23.7642    0.0000 C   0  0
   24.4303  -23.7605    0.0000 O   0  0
   26.5274  -24.9439    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
  5  7  2  0
  9 11  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 28  1  0
 23 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 33  1  0
  9 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Source_Id>
C15552

> <Synonyms>
PD 123177

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PD 123177

> <Canonical_Smiles>
Cc1cc(Cn2cnc3CN(C(Cc23)C(=O)O)C(=O)C(c4ccccc4)c5ccccc5)ccc1N

> <MMDid>
11268

> <Molecular_Formula>
C29H28N4O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.216141

$$$$

  SciTegic01210910582D

 38 42  0  0  1  0            999 V2000
   34.7171  -16.0957    0.0000 C   0  0
   34.2732  -14.7700    0.0000 N   0  0
   36.1127  -16.1014    0.0000 C   0  0
   34.0164  -17.3044    0.0000 C   0  0
   35.4119  -13.9349    0.0000 C   0  0
   33.0469  -14.0809    0.0000 C   0  0
   36.5507  -14.7700    0.0000 N   0  0
   36.8077  -17.3103    0.0000 C   0  0
   34.7111  -18.5833    0.0000 C   0  0  2  0  0  0
   31.8438  -14.8050    0.0000 C   0  0
   36.1068  -18.5192    0.0000 N   0  0
   30.6116  -14.1217    0.0000 C   0  0
   31.8730  -16.1833    0.0000 C   0  0
   29.4086  -14.8459    0.0000 C   0  0
   30.6584  -16.9308    0.0000 C   0  0
   29.3737  -16.2475    0.0000 C   0  0
   28.1520  -16.9825    0.0000 N   0  0
   30.6860  -18.3674    0.0000 C   0  0
   36.7930  -19.7165    0.0000 C   0  0
   38.1860  -19.7208    0.0000 C   0  0
   36.0938  -20.9186    0.0000 O   0  0
   38.9002  -18.4929    0.0000 C   0  0
   38.8738  -20.9204    0.0000 C   0  0
   40.2885  -18.4974    0.0000 C   0  0
   40.9933  -17.2859    0.0000 C   0  0
   40.2964  -16.0697    0.0000 C   0  0
   38.9081  -16.0651    0.0000 C   0  0
   38.2034  -17.2767    0.0000 C   0  0
   38.1856  -22.1038    0.0000 C   0  0
   38.8827  -23.3199    0.0000 C   0  0
   40.2842  -23.3242    0.0000 C   0  0
   40.9723  -22.1407    0.0000 C   0  0
   40.2753  -20.9247    0.0000 C   0  0
   34.0021  -19.7332    0.0000 C   0  0
   32.5800  -19.7295    0.0000 O   0  0
   34.6796  -20.9143    0.0000 O   0  0
   26.9213  -16.3011    0.0000 C   0  0
   28.1078  -18.4008    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
  5  7  2  0
  9 11  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 28  1  0
 23 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 33  1  0
  9 34  1  6
 34 35  1  0
 34 36  2  0
 17 37  1  0
 17 38  1  0
M  END
> <Source_Id>
C15553

> <Synonyms>
PD 123319

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PD 123319

> <Canonical_Smiles>
CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(=O)O)C(=O)C(c4ccccc4)c5ccccc5)cc1C

> <MMDid>
11269

> <Molecular_Formula>
C31H32N4O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.247441

$$$$

  SciTegic01210910582D

 31 34  0  0  0  0            999 V2000
   27.0420  -17.4792    0.0000 N   0  0
   27.4628  -18.7884    0.0000 C   0  0
   28.1642  -16.6376    0.0000 C   0  0
   25.8263  -16.7778    0.0000 C   0  0
   28.8655  -18.7884    0.0000 N   0  0
   26.6212  -19.9573    0.0000 C   0  0
   29.2863  -17.4792    0.0000 C   0  0
   28.1642  -15.2349    0.0000 C   0  0
   24.6107  -17.5260    0.0000 C   0  0
   27.2290  -21.2197    0.0000 C   0  0
   30.6422  -17.0584    0.0000 Cl  0  0
   29.3798  -14.5335    0.0000 O   0  0
   24.6107  -18.9286    0.0000 C   0  0
   23.3951  -16.8246    0.0000 C   0  0
   26.3874  -22.3418    0.0000 C   0  0
   23.4417  -19.6300    0.0000 C   0  0
   22.2261  -17.6194    0.0000 C   0  0
   26.9484  -23.6509    0.0000 C   0  0
   22.2261  -18.9754    0.0000 C   0  0
   21.0105  -19.6768    0.0000 C   0  0
   19.7948  -18.9754    0.0000 C   0  0
   21.0105  -21.0794    0.0000 C   0  0
   19.7948  -17.5727    0.0000 C   0  0
   18.5792  -19.7235    0.0000 C   0  0
   19.8416  -21.7808    0.0000 C   0  0
   18.6726  -16.7778    0.0000 N   0  0
   20.9169  -16.7311    0.0000 N   0  0
   18.5792  -21.1729    0.0000 C   0  0
   19.0935  -15.4219    0.0000 N   0  0
   20.4494  -15.4219    0.0000 N   0  0
   26.9450  -14.5306    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 27 30  1  0
  5  7  1  0
 17 19  1  0
 25 28  2  0
 29 30  2  0
  8 31  2  0
M  END
> <Source_Id>
C15554

> <Synonyms>
EXP 3174

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
EXP 3174

> <Canonical_Smiles>
CCCCc1nc(Cl)c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nnn[nH]4

> <MMDid>
11270

> <Molecular_Formula>
C22H21ClN6O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.14145171

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   35.1323  -23.7991    0.0000 C   0  0
   36.3473  -24.4976    0.0000 C   0  0
   33.9242  -24.4976    0.0000 C   0  0
   35.1323  -22.4010    0.0000 O   0  0
   37.5614  -23.7991    0.0000 C   0  0
   36.3473  -25.8957    0.0000 O   0  0
   38.7763  -24.4976    0.0000 O   0  0
   40.1746  -24.4917    0.0000 P   0  0
   41.5786  -24.4917    0.0000 O   0  0
   40.1746  -23.0879    0.0000 O   0  0
   40.1746  -25.8900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
C15556
DIHYDROXY-BUTANONE-P

> <Synonyms>
3,4-Dihydroxy-2-butanone 4-phosphate
3,4-dihydroxy-2-butanone-4-P

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3,4-Dihydroxy-2-butanone 4-phosphate

> <Canonical_Smiles>
CC(=O)C(O)COP(=O)(O)O

> <MMDid>
11271

> <Molecular_Formula>
C4H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.013677

$$$$

  SciTegic01210910582D

 31 34  0  0  1  0            999 V2000
   24.9651  -21.3684    0.0000 C   0  0  1  0  0  0
   26.1628  -20.6788    0.0000 C   0  0  1  0  0  0
   23.7849  -20.6847    0.0000 C   0  0  1  0  0  0
   24.9651  -22.7354    0.0000 C   0  0
   26.1804  -19.3292    0.0000 C   0  0  1  0  0  0
   28.4881  -20.7081    0.0000 C   0  0
   22.5813  -21.3684    0.0000 C   0  0  2  0  0  0
   23.7849  -19.3116    0.0000 C   0  0
   23.7849  -23.4131    0.0000 C   0  0
   27.3477  -18.6806    0.0000 C   0  0  2  0  0  0
   24.9651  -18.6339    0.0000 C   0  0
   26.1979  -17.9680    0.0000 C   0  0
   28.4998  -19.3643    0.0000 C   0  0
   22.6396  -22.7179    0.0000 C   0  0  2  0  0  0
   21.4069  -20.6847    0.0000 C   0  0
   22.5813  -19.9893    0.0000 C   0  0
   27.3710  -17.3195    0.0000 C   0  0  1  0  0  0
   21.3895  -23.3957    0.0000 C   0  0
   20.2034  -21.3684    0.0000 C   0  0
   28.5642  -16.6464    0.0000 C   0  0
   26.1921  -16.3202    0.0000 C   0  0
   20.2558  -22.7179    0.0000 C   0  0  1  0  0  0
   29.7326  -17.3546    0.0000 C   0  0
   18.9752  -23.3957    0.0000 O   0  0
   30.9246  -16.6884    0.0000 C   0  0
   32.0930  -17.3895    0.0000 N   0  0
   30.9421  -15.3270    0.0000 O   0  0
   33.3064  -16.7077    0.0000 C   0  0
   34.4999  -17.4238    0.0000 C   0  0
   34.4763  -18.8214    0.0000 O   0  0
   35.7220  -16.7452    0.0000 O   0  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 14 18  1  6
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 20 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  1
 19 22  1  0
 26 28  1  0
 28 29  1  0
  1  2  1  0
  1  3  1  0
 29 30  2  0
  1  4  1  6
 29 31  1  0
M  END
> <Source_Id>
C15557
HMDB00698

> <Synonyms>
Glycolithocholate
 Glycolithocholic acid
Lithocholic acid glycine conjugate

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Glycolithocholate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11272

> <Molecular_Formula>
C26H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.319209

$$$$

  SciTegic01210910582D

 36 39  0  0  1  0            999 V2000
   24.7095  -20.6970    0.0000 C   0  0  1  0  0  0
   23.5118  -21.3806    0.0000 C   0  0  1  0  0  0
   24.7270  -19.3300    0.0000 C   0  0  1  0  0  0
   27.0813  -20.7262    0.0000 C   0  0
   22.3318  -20.6796    0.0000 C   0  0  1  0  0  0
   23.5118  -22.7534    0.0000 C   0  0  1  0  0  0
   25.9188  -18.6523    0.0000 C   0  0  2  0  0  0
   23.5351  -18.6289    0.0000 C   0  0
   24.7154  -17.9513    0.0000 C   0  0
   27.0872  -19.3593    0.0000 C   0  0
   21.1342  -21.3689    0.0000 C   0  0  2  0  0  0
   22.3435  -19.3066    0.0000 C   0  0
   22.3202  -23.4311    0.0000 C   0  0
   24.7094  -23.4428    0.0000 O   0  0
   25.9304  -17.2794    0.0000 C   0  0  1  0  0  0
   21.1283  -22.7417    0.0000 C   0  0  2  0  0  0
   19.9483  -20.6736    0.0000 C   0  0
   21.1225  -19.9902    0.0000 C   0  0
   27.1280  -16.6075    0.0000 C   0  0
   24.7504  -16.5784    0.0000 C   0  0
   19.9483  -23.4311    0.0000 C   0  0
   18.7507  -21.3689    0.0000 C   0  0
   28.3256  -17.2852    0.0000 C   0  0
   18.7507  -22.7417    0.0000 C   0  0  1  0  0  0
   29.5116  -16.6018    0.0000 C   0  0
   17.5646  -23.4311    0.0000 O   0  0
   30.7033  -17.2852    0.0000 N   0  0
   29.5116  -15.2231    0.0000 O   0  0
   31.8892  -16.6018    0.0000 C   0  0
   33.0810  -17.2852    0.0000 C   0  0
   34.2670  -16.5958    0.0000 O   0  0
   33.0810  -18.6641    0.0000 O   0  0
   26.1094  -23.4428    0.0000 S   0  0
   27.5094  -23.4428    0.0000 O   0  0
   26.1094  -24.8428    0.0000 O   0  0
   26.1094  -22.0428    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 14  1  6
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  1
 15 19  1  0
 15 20  1  6
 16 21  1  6
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  6
 25 27  1  0
 25 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  7 10  1  1
  8 12  1  0
 13 16  1  0
 22 24  1  0
 14 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  2  0
M  END
> <Source_Id>
C15559
HMDB02496

> <Synonyms>
Glycochenodeoxycholate 7-sulfate
N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Glycochenodeoxycholate 7-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
11273

> <Molecular_Formula>
C26H43NO8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.27094

$$$$

  SciTegic01210910582D

 75 81  0  0  1  0            999 V2000
   19.0400  -16.3800    0.0000 N   0  0
   18.4800  -18.5500    0.0000 C   0  0  2  0  0  0
   16.8000  -16.3800    0.0000 C   0  0
   19.0400  -15.0500    0.0000 C   0  0
   17.4300  -17.7800    0.0000 O   0  0
   18.1300  -19.8100    0.0000 C   0  0  1  0  0  0
   16.8000  -15.0500    0.0000 C   0  0
   15.6800  -17.0100    0.0000 N   0  0
   17.9200  -14.4200    0.0000 N   0  0
   16.3800  -18.5500    0.0000 C   0  0  1  0  0  0
   16.8000  -19.8100    0.0000 C   0  0  1  0  0  0
   18.7600  -20.6500    0.0000 O   0  0
   15.6800  -14.4200    0.0000 C   0  0
   14.5600  -16.3800    0.0000 C   0  0
   15.1900  -18.2000    0.0000 C   0  0
   16.1700  -20.7200    0.0000 O   0  0
   14.5600  -15.0500    0.0000 N   0  0
   15.6800  -13.2300    0.0000 N   0  0
   13.5100  -19.1100    0.0000 O   0  0
   14.7700  -20.7200    0.0000 P   0  0
   11.4100  -19.0400    0.0000 P   0  0
   14.8400  -19.3900    0.0000 O   0  0
   13.5800  -20.6500    0.0000 O   0  0
   14.7700  -21.9800    0.0000 O   0  0
   11.4100  -21.8400    0.0000 O   0  0
   11.4100  -17.6400    0.0000 O   0  0
   10.1500  -19.1100    0.0000 O   0  0
   11.4100  -24.5000    0.0000 P   0  0
   12.7400  -24.5000    0.0000 O   0  0
   11.4100  -26.0400    0.0000 O   0  0
   10.1500  -24.5000    0.0000 O   0  0
   13.8600  -23.8700    0.0000 C   0  0
   14.9800  -24.5000    0.0000 C   0  0
   16.0300  -23.8700    0.0000 C   0  0
   14.9800  -25.6200    0.0000 C   0  0
   14.9800  -23.2400    0.0000 C   0  0
   17.1500  -24.5000    0.0000 C   0  0
   16.0300  -22.7500    0.0000 O   0  0
   18.2700  -23.8700    0.0000 N   0  0
   17.1500  -25.6900    0.0000 O   0  0
   19.3900  -24.5000    0.0000 C   0  0
   20.5100  -23.8700    0.0000 C   0  0
   21.6300  -24.5000    0.0000 C   0  0
   22.7500  -23.8700    0.0000 N   0  0
   21.6300  -25.7600    0.0000 O   0  0
   23.8000  -24.5000    0.0000 C   0  0
   24.9200  -23.8000    0.0000 C   0  0
   26.1562  -24.4571    0.0000 S   0  0
   33.7400  -28.4200    0.0000 C   0  0  1  0  0  0
   32.5500  -27.7900    0.0000 C   0  0  1  0  0  0
   34.9300  -27.7200    0.0000 C   0  0  1  0  0  0
   33.7400  -29.8200    0.0000 C   0  0
   32.5500  -26.3200    0.0000 C   0  0  1  0  0  0
   30.1700  -27.7200    0.0000 C   0  0
   36.1900  -28.4200    0.0000 C   0  0  2  0  0  0
   34.9300  -26.3200    0.0000 C   0  0
   34.9300  -30.5200    0.0000 C   0  0
   31.3600  -25.6900    0.0000 C   0  0  2  0  0  0
   33.7400  -25.6200    0.0000 C   0  0  2  0  0  0
   32.5500  -25.2000    0.0000 C   0  0
   30.1700  -26.3900    0.0000 C   0  0
   36.1900  -29.7500    0.0000 C   0  0  2  0  0  0
   37.3800  -27.7200    0.0000 C   0  0
   36.1900  -27.0200    0.0000 C   0  0
   31.2900  -24.2900    0.0000 C   0  0  1  0  0  0
   33.7400  -24.6400    0.0000 O   0  0
   37.3800  -30.4500    0.0000 C   0  0
   38.5700  -28.4200    0.0000 C   0  0
   30.1000  -23.5900    0.0000 C   0  0
   32.4800  -23.2400    0.0000 C   0  0
   38.5700  -29.7500    0.0000 C   0  0  1  0  0  0
   28.9100  -24.2900    0.0000 C   0  0
   39.8300  -30.4500    0.0000 O   0  0
   27.7200  -23.6600    0.0000 C   0  0
   27.7200  -22.2600    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 47 48  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  1
 50 53  1  0
 50 54  1  6
 51 55  1  0
 51 56  1  6
 52 57  1  0
 53 58  1  0
 53 59  1  0
 53 60  1  6
 54 61  1  0
 55 62  1  0
 55 63  1  0
 55 64  1  6
 58 65  1  0
 59 66  1  1
 62 67  1  1
 63 68  1  0
 65 69  1  0
 65 70  1  1
 67 71  1  0
 69 72  1  0
 71 73  1  1
 72 74  1  0
 74 75  2  0
 56 59  1  0
 57 62  1  0
 58 61  1  6
 68 71  1  0
 48 74  1  0
M  END
> <Source_Id>
C15560

> <Synonyms>
Deoxycholoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Deoxycholoyl-CoA

> <Canonical_Smiles>
C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6CC[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C

> <MMDid>
11274

> <Molecular_Formula>
C45H74N7O19P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.39731

$$$$

  SciTegic01210910582D

 10 10  0  0  0  0            999 V2000
   14.4200  -18.2000    0.0000 C   0  0
   14.4200  -19.6000    0.0000 C   0  0
   15.6324  -20.3000    0.0000 C   0  0
   16.8449  -19.6000    0.0000 C   0  0
   16.8449  -18.2000    0.0000 C   0  0
   15.6324  -17.5000    0.0000 C   0  0
   18.0760  -17.4890    0.0000 C   0  0
   19.2812  -18.1847    0.0000 N   0  0
   20.4635  -17.5019    0.0000 C   0  0
   21.6575  -18.1912    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C15561
CPD-7268
DB02481

> <Synonyms>
N-Benzylformamide
N-benzylformamide
N-Benzylformamide

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
N-Benzylformamide

> <Canonical_Smiles>
O=CNCc1ccccc1

> <MMDid>
11275

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910582D

  8  8  0  0  0  0            999 V2000
   23.5200  -19.3200    0.0000 C   0  0
   23.5200  -20.7200    0.0000 C   0  0
   24.7100  -21.4200    0.0000 C   0  0
   25.9000  -20.7200    0.0000 C   0  0
   25.9000  -19.3200    0.0000 C   0  0
   24.7100  -18.6200    0.0000 C   0  0
   27.1600  -18.6200    0.0000 C   0  0
   28.3500  -19.3200    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C15562
BENZYLAMINE
DB02464

> <Synonyms>
Benzylamine
 Benzenemethanamine
benzylamine
Benzylamine

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Benzylamine

> <Canonical_Smiles>
NCc1ccccc1

> <MMDid>
11276

> <Molecular_Formula>
C7H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.073499

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   30.7526  -19.2150    0.0000 N   0  0
   31.8130  -19.9645    0.0000 C   0  0
   29.4581  -19.6425    0.0000 C   0  0  2  0  0  0
   33.0487  -19.0451    0.0000 C   0  0
   31.9476  -21.3881    0.0000 N   0  0
   28.3159  -18.7815    0.0000 O   0  0
   29.0248  -20.8960    0.0000 C   0  0  1  0  0  0
   32.6738  -17.8266    0.0000 N   0  0
   34.3023  -19.6073    0.0000 C   0  0
   33.2772  -21.9680    0.0000 C   0  0
   27.2089  -19.5839    0.0000 C   0  0  1  0  0  0
   27.6424  -20.8960    0.0000 C   0  0  1  0  0  0
   29.8330  -22.0264    0.0000 O   0  0
   34.4662  -21.0952    0.0000 N   0  0
   35.4094  -18.7755    0.0000 O   0  0
   33.4296  -23.3561    0.0000 N   0  0
   25.8851  -19.1446    0.0000 C   0  0
   27.1914  -22.2140    0.0000 O   0  0
   24.8426  -20.0760    0.0000 O   0  0
   23.4427  -20.0760    0.0000 P   0  0
   22.0368  -20.0760    0.0000 O   0  0
   23.4310  -21.4758    0.0000 O   0  0
   23.4310  -18.6760    0.0000 O   0  0
   33.5192  -16.6868    0.0000 C   0  0
   34.9202  -16.8479    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
  4  8  1  0
 10 14  1  0
 11 12  1  0
  8 24  1  0
 24 25  2  0
M  END
> <Source_Id>
C15563

> <Synonyms>
2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one

> <Canonical_Smiles>
Nc1nc(O)c(NC=O)c(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1

> <MMDid>
11277

> <Molecular_Formula>
C10H16N5O9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.068567

$$$$

  SciTegic01210910582D

 14 15  0  0  1  0            999 V2000
   25.5967  -19.3090    0.0000 C   0  0
   25.5910  -20.7077    0.0000 C   0  0
   26.9314  -18.8893    0.0000 C   0  0
   24.3905  -18.6155    0.0000 C   0  0
   26.9197  -21.1507    0.0000 N   0  0
   24.3905  -21.4187    0.0000 C   0  0
   27.7415  -20.0257    0.0000 C   0  0  1  0  0  0
   23.1725  -19.3090    0.0000 C   0  0
   23.1725  -20.7134    0.0000 C   0  0
   29.1402  -20.0317    0.0000 C   0  0
   21.9544  -18.6155    0.0000 O   0  0
   21.9544  -21.4187    0.0000 O   0  0
   29.8395  -21.2497    0.0000 O   0  0
   29.8512  -18.8253    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  6
  8 11  2  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
  5  7  1  0
  8  9  1  0
M  END
> <Source_Id>
C15566

> <Synonyms>
D-Dopachrome

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Dopachrome

> <Canonical_Smiles>
OC(=O)[C@@H]1NC2=CC(=O)C(=O)CC2=C1

> <MMDid>
11278

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.037509

$$$$

  SciTegic01210910582D

 20 22  0  0  1  0            999 V2000
   21.6621  -18.3045    0.0000 C   0  0
   21.6621  -19.7052    0.0000 C   0  0
   22.8781  -20.4056    0.0000 C   0  0
   22.8781  -17.6041    0.0000 C   0  0
   24.0869  -18.3045    0.0000 C   0  0
   24.0808  -19.7052    0.0000 C   0  0
   25.2909  -20.4107    0.0000 C   0  0
   26.5071  -19.7156    0.0000 C   0  0
   26.5130  -18.3148    0.0000 C   0  0  3  0  0  0
   25.3030  -17.6092    0.0000 O   0  0
   25.2850  -21.8114    0.0000 O   0  0
   20.4493  -17.6034    0.0000 O   0  0
   27.7172  -20.4210    0.0000 C   0  0
   27.7041  -21.8203    0.0000 C   0  0
   28.9142  -22.5257    0.0000 C   0  0
   30.1302  -21.8306    0.0000 C   0  0
   30.1361  -20.4299    0.0000 C   0  0
   28.9260  -19.7244    0.0000 C   0  0
   31.3402  -22.5361    0.0000 O   0  0
   27.7290  -17.6196    0.0000 O   0  0
  7 11  2  0
  1  2  2  0
  2  3  1  0
  1 12  1  0
  3  6  2  0
  8 13  1  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9 10  1  0
  9 20  1  4
 10  5  1  0
M  END
> <Source_Id>
C15567
2-HYDROXYISOFLAVANONE

> <Synonyms>
2,7,4'-Trihydroxyisoflavanone
2-hydroxyisoflavanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,7,4'-Trihydroxyisoflavanone

> <Canonical_Smiles>
OC1Oc2cc(O)ccc2C(=O)C1c3ccc(O)cc3

> <MMDid>
11279

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   25.1905  -21.5792    0.0000 C   0  0  1  0  0  0
   26.3773  -20.8985    0.0000 C   0  0  1  0  0  0
   24.0095  -20.8926    0.0000 C   0  0  1  0  0  0
   25.1730  -22.9523    0.0000 C   0  0  1  0  0  0
   26.3949  -19.5545    0.0000 C   0  0  1  0  0  0
   28.7105  -20.9276    0.0000 C   0  0
   22.8108  -21.5618    0.0000 C   0  0  2  0  0  0
   24.0268  -19.5254    0.0000 C   0  0
   23.9918  -23.6331    0.0000 C   0  0
   26.3600  -23.8073    0.0000 O   0  0
   27.5701  -18.8971    0.0000 C   0  0  2  0  0  0
   25.2079  -18.8273    0.0000 C   0  0  2  0  0  0
   26.4112  -18.4030    0.0000 C   0  0
   28.7221  -19.5837    0.0000 C   0  0
   22.8050  -22.9174    0.0000 C   0  0
   21.6413  -20.8810    0.0000 C   0  0
   22.8341  -20.1887    0.0000 C   0  0
   27.5876  -17.5356    0.0000 C   0  0  1  0  0  0
   25.1437  -17.9527    0.0000 O   0  0
   21.6180  -23.6039    0.0000 C   0  0
   20.4428  -21.5502    0.0000 C   0  0
   28.7744  -16.8664    0.0000 C   0  0
   26.6912  -16.0688    0.0000 C   0  0
   20.4253  -22.9350    0.0000 C   0  0
   29.9498  -17.5647    0.0000 C   0  0
   31.1426  -16.9014    0.0000 C   0  0
   32.3121  -17.5995    0.0000 O   0  0
   31.0845  -15.6736    0.0000 O   0  0
   19.2132  -23.6346    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  2  0
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  8 12  1  0
  9 15  1  0
 11 14  1  1
 21 24  1  0
 24 29  2  0
M  END
> <Source_Id>
C15568
HMDB00447
LMST04010241

> <Synonyms>
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate
7a,12a-Dihydroxy-3-oxo-4-cholenoic acid
LMST04010241

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11280

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   25.4100  -21.9800    0.0000 C   0  0  1  0  0  0
   26.6000  -21.3500    0.0000 C   0  0  1  0  0  0
   24.2200  -21.3500    0.0000 C   0  0  1  0  0  0
   25.4100  -23.3800    0.0000 C   0  0
   26.6000  -19.9500    0.0000 C   0  0  1  0  0  0
   28.9800  -21.3500    0.0000 C   0  0
   22.9600  -21.9800    0.0000 C   0  0  2  0  0  0
   24.2200  -19.9500    0.0000 C   0  0
   24.1500  -24.0800    0.0000 C   0  0
   27.7900  -19.3200    0.0000 C   0  0  2  0  0  0
   25.4100  -19.2500    0.0000 C   0  0  2  0  0  0
   26.6000  -18.8300    0.0000 C   0  0
   28.9800  -20.0200    0.0000 C   0  0
   22.9600  -23.3800    0.0000 C   0  0
   21.7700  -21.2800    0.0000 C   0  0
   22.9600  -20.5800    0.0000 C   0  0
   27.7900  -17.9200    0.0000 C   0  0  1  0  0  0
   25.3400  -18.3400    0.0000 O   0  0
   21.7700  -24.0800    0.0000 C   0  0
   20.5800  -21.9800    0.0000 C   0  0
   28.9800  -17.2200    0.0000 C   0  0
   26.8800  -16.4500    0.0000 C   0  0
   20.5800  -23.3800    0.0000 C   0  0
   30.1700  -17.9900    0.0000 C   0  0
   31.4300  -17.2900    0.0000 C   0  0
   32.5500  -17.9900    0.0000 O   0  0
   31.4300  -16.0300    0.0000 O   0  0
   19.3200  -24.0800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  1
 10 17  1  0
 11 18  1  6
 14 19  2  0
 15 20  1  0
 17 21  1  0
 17 22  1  6
 19 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  8 11  1  0
  9 14  1  0
 10 13  1  1
 20 23  1  0
 23 28  2  0
M  END
> <Source_Id>
C15569
LMST04010245

> <Synonyms>
12alpha-Hydroxy-3-oxochola-4,6-dienoate
LMST04010245

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12alpha-Hydroxy-3-oxochola-4,6-dienoate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11281

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   21.7214  -19.6696    0.0000 C   0  0
   21.7214  -21.0734    0.0000 C   0  0
   22.9371  -21.7754    0.0000 C   0  0
   24.1530  -21.0734    0.0000 C   0  0
   24.1530  -19.6696    0.0000 C   0  0
   22.9371  -18.9676    0.0000 C   0  0
   25.3687  -21.7754    0.0000 C   0  0
   26.5844  -21.0734    0.0000 C   0  0
   26.5844  -19.6696    0.0000 C   0  0
   25.3687  -18.9676    0.0000 O   0  0
   27.7853  -18.9762    0.0000 C   0  0
   25.3687  -23.1792    0.0000 O   0  0
   28.9769  -19.6641    0.0000 C   0  0
   30.1927  -18.9621    0.0000 C   0  0
   30.1927  -17.5583    0.0000 C   0  0
   29.0011  -16.8704    0.0000 C   0  0
   27.7853  -17.5723    0.0000 C   0  0
   27.8070  -21.7794    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
  7 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
  8 18  1  0
M  END
> <Source_Id>
C15570

> <Synonyms>
Dihydroflavonol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroflavonol

> <Canonical_Smiles>
OC1C(Oc2ccccc2C1=O)c3ccccc3

> <MMDid>
11282

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910582D

 39 43  0  0  1  0            999 V2000
   25.2700  -23.5200    0.0000 C   0  0  1  0  0  0
   25.2700  -24.9200    0.0000 C   0  0  1  0  0  0
   26.5300  -22.8200    0.0000 O   0  0
   26.5300  -25.6200    0.0000 C   0  0  1  0  0  0
   24.0800  -25.6200    0.0000 O   0  0
   27.7200  -23.5200    0.0000 C   0  0  2  0  0  0
   27.7200  -24.9200    0.0000 C   0  0  2  0  0  0
   26.5300  -27.0200    0.0000 O   0  0
   28.9100  -22.8200    0.0000 C   0  0
   28.9100  -25.5500    0.0000 O   0  0
   27.7200  -19.3900    0.0000 C   0  0
   27.7200  -17.9200    0.0000 C   0  0
   28.9100  -20.0900    0.0000 O   0  0
   26.4600  -20.0900    0.0000 C   0  0
   28.9100  -17.2200    0.0000 C   0  0
   26.4600  -17.2200    0.0000 C   0  0
   30.1700  -19.3900    0.0000 C   0  0
   25.2700  -19.3900    0.0000 C   0  0
   30.1700  -17.9200    0.0000 C   0  0
   28.9100  -15.8200    0.0000 O   0  0
   25.2700  -17.9200    0.0000 C   0  0
   31.3600  -20.0900    0.0000 C   0  0
   24.0800  -20.0200    0.0000 O   0  0
   31.3600  -21.4900    0.0000 C   0  0
   32.5500  -19.3900    0.0000 C   0  0
   22.8200  -20.7200    0.0000 C   0  0  2  0  0  0
   32.4800  -22.1900    0.0000 C   0  0
   33.7400  -20.0900    0.0000 C   0  0
   21.6300  -20.0200    0.0000 O   0  0
   22.8200  -22.1200    0.0000 C   0  0  1  0  0  0
   33.7400  -21.4900    0.0000 C   0  0
   20.4400  -20.7200    0.0000 C   0  0  1  0  0  0
   21.6300  -22.8200    0.0000 C   0  0  2  0  0  0
   20.4400  -22.1200    0.0000 C   0  0  2  0  0  0
   19.2500  -20.0200    0.0000 C   0  0
   21.6300  -24.2200    0.0000 O   0  0
   19.2500  -22.8200    0.0000 O   0  0
   18.1300  -20.9300    0.0000 O   0  0
   24.0353  -22.8151    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  4  7  1  0
  4  8  1  1
  6  9  1  1
  7 10  1  6
  6  7  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 22 24  1  0
 22 25  2  0
 26 23  1  1
 24 27  2  0
 25 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 29 32  1  0
 30 33  1  0
 32 34  1  0
 32 35  1  1
 33 36  1  1
 34 37  1  6
 35 38  1  0
 17 19  1  0
 18 21  1  0
 28 31  2  0
 33 34  1  0
 30 39  1  6
  1 39  1  6
M  END
> <Source_Id>
C15579

> <Synonyms>
Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc4C(=O)CC(Oc4c3)c5ccccc5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
11283

> <Molecular_Formula>
C27H32O12

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.18938

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   26.5300  -19.6700    0.0000 C   0  0
   27.7200  -18.9700    0.0000 C   0  0
   25.2700  -18.9700    0.0000 O   0  0
   26.5300  -21.0700    0.0000 C   0  0
   28.9100  -19.6700    0.0000 C   0  0
   27.7200  -17.5700    0.0000 C   0  0
   24.0800  -19.6700    0.0000 C   0  0
   25.2700  -21.7700    0.0000 C   0  0
   27.7200  -21.7700    0.0000 O   0  0
   30.1700  -18.9700    0.0000 C   0  0
   28.9100  -16.8700    0.0000 C   0  0
   24.0800  -21.0700    0.0000 C   0  0
   22.8900  -18.9700    0.0000 C   0  0
   25.2700  -23.1700    0.0000 O   0  0
   30.1700  -17.5700    0.0000 C   0  0
   22.8900  -21.7700    0.0000 C   0  0
   21.6300  -19.6700    0.0000 C   0  0
   21.6300  -21.0700    0.0000 C   0  0
   16.8000  -19.7400    0.0000 C   0  0  1  0  0  0
   17.9900  -18.9700    0.0000 O   0  0
   16.8000  -21.0700    0.0000 C   0  0  2  0  0  0
   15.5400  -18.9700    0.0000 C   0  0
   19.1800  -19.7400    0.0000 C   0  0  2  0  0  0
   17.9900  -21.7700    0.0000 C   0  0  1  0  0  0
   15.5400  -21.7700    0.0000 O   0  0
   14.3500  -19.6700    0.0000 O   0  0
   19.1800  -21.0700    0.0000 C   0  0  1  0  0  0
   17.9900  -23.1700    0.0000 O   0  0
   20.4400  -21.7700    0.0000 O   0  0
   20.4098  -19.0710    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
  8 12  1  0
 11 15  2  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  1
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  1  0
 23 27  1  0
 24 28  1  1
 27 29  1  6
 24 27  1  0
 23 30  1  1
 17 30  1  0
M  END
> <Source_Id>
C15580

> <Synonyms>
Flavonol 7-O-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 7-O-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=C(Oc3c2)c4ccccc4)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11284

> <Molecular_Formula>
C21H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.110735

$$$$

  SciTegic01210910582D

 40 44  0  0  1  0            999 V2000
   24.8500  -18.2700    0.0000 C   0  0
   24.8500  -19.7400    0.0000 C   0  0
   26.0400  -17.5700    0.0000 C   0  0
   23.5900  -17.5700    0.0000 O   0  0
   23.5900  -20.4400    0.0000 C   0  0
   26.0400  -20.3700    0.0000 O   0  0
   26.0400  -16.1700    0.0000 C   0  0
   27.3000  -18.2700    0.0000 C   0  0
   22.4000  -18.2700    0.0000 C   0  0
   22.4000  -19.6700    0.0000 C   0  0
   23.5900  -21.7700    0.0000 O   0  0
   27.2300  -21.0700    0.0000 C   0  0  2  0  0  0
   27.2300  -15.4700    0.0000 C   0  0
   28.4900  -17.5700    0.0000 C   0  0
   21.1400  -17.5700    0.0000 C   0  0
   21.1400  -20.4400    0.0000 C   0  0
   28.4900  -20.3700    0.0000 O   0  0
   27.2300  -22.4700    0.0000 C   0  0  1  0  0  0
   28.4900  -16.1700    0.0000 C   0  0
   19.9500  -18.2700    0.0000 C   0  0
   19.9500  -19.6700    0.0000 C   0  0
   29.6800  -21.0700    0.0000 C   0  0  1  0  0  0
   28.4900  -23.1700    0.0000 C   0  0  2  0  0  0
   29.6800  -22.4700    0.0000 C   0  0  2  0  0  0
   30.8700  -20.3700    0.0000 C   0  0
   28.4900  -24.5700    0.0000 O   0  0
   30.8700  -23.1700    0.0000 O   0  0
   31.9200  -21.2800    0.0000 O   0  0
   24.8500  -23.8700    0.0000 C   0  0  2  0  0  0
   23.5900  -23.1700    0.0000 O   0  0
   24.8500  -25.2700    0.0000 C   0  0  1  0  0  0
   22.4000  -23.8700    0.0000 C   0  0  1  0  0  0
   23.5900  -25.9700    0.0000 C   0  0  2  0  0  0
   26.0400  -25.9700    0.0000 O   0  0
   22.4000  -25.2700    0.0000 C   0  0  2  0  0  0
   21.2100  -23.1700    0.0000 C   0  0
   23.5900  -27.3700    0.0000 O   0  0
   21.2100  -25.9700    0.0000 O   0  0
   20.1600  -24.0800    0.0000 O   0  0
   26.0566  -23.1600    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
 12  6  1  6
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  2  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 22 24  1  0
 22 25  1  6
 23 26  1  6
 24 27  1  1
 25 28  1  0
  9 10  2  0
 14 19  1  0
 20 21  1  0
 23 24  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  6
 32 35  1  0
 32 36  1  1
 33 37  1  1
 35 38  1  6
 36 39  1  0
 33 35  1  0
 29 40  1  1
 18 40  1  1
M  END
> <Source_Id>
C15581

> <Synonyms>
Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(Oc4ccccc4C3=O)c5ccccc5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11285

> <Molecular_Formula>
C27H30O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.168645

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
   29.6800  -25.4100    0.0000 C   0  0  1  0  0  0
   28.4900  -24.6400    0.0000 O   0  0
   29.6800  -26.7400    0.0000 C   0  0  2  0  0  0
   30.9400  -24.6400    0.0000 C   0  0
   27.3000  -25.4100    0.0000 C   0  0  2  0  0  0
   28.4900  -27.4400    0.0000 C   0  0  1  0  0  0
   30.9400  -27.4400    0.0000 O   0  0
   32.1300  -25.3400    0.0000 O   0  0
   27.3000  -26.7400    0.0000 C   0  0  1  0  0  0
   28.4900  -28.8400    0.0000 O   0  0
   26.0400  -27.4400    0.0000 O   0  0
   24.8500  -16.9400    0.0000 C   0  0
   24.8500  -18.4100    0.0000 C   0  0
   26.0400  -16.2400    0.0000 C   0  0
   23.5900  -16.2400    0.0000 O   0  0
   23.5900  -19.1100    0.0000 C   0  0
   26.0400  -19.0400    0.0000 O   0  0
   26.0400  -14.8400    0.0000 C   0  0
   27.2300  -16.9400    0.0000 C   0  0
   22.4000  -16.9400    0.0000 C   0  0
   22.4000  -18.3400    0.0000 C   0  0
   23.5900  -20.4400    0.0000 O   0  0
   27.1600  -19.7400    0.0000 C   0  0  2  0  0  0
   27.1600  -14.1400    0.0000 C   0  0
   28.4200  -16.2400    0.0000 C   0  0
   21.1400  -16.2400    0.0000 C   0  0
   21.1400  -19.1100    0.0000 C   0  0
   28.4200  -19.0400    0.0000 O   0  0
   27.1600  -21.1400    0.0000 C   0  0  1  0  0  0
   28.4200  -14.8400    0.0000 C   0  0
   19.9500  -16.9400    0.0000 C   0  0
   19.9500  -18.3400    0.0000 C   0  0
   29.6100  -19.7400    0.0000 C   0  0  1  0  0  0
   28.4200  -21.8400    0.0000 C   0  0  2  0  0  0
   29.6100  -21.1400    0.0000 C   0  0  2  0  0  0
   30.8000  -19.0400    0.0000 C   0  0
   28.4200  -23.2400    0.0000 O   0  0
   30.8000  -21.8400    0.0000 O   0  0
   31.8500  -19.9500    0.0000 O   0  0
   24.8500  -22.5400    0.0000 C   0  0  2  0  0  0
   23.5900  -21.8400    0.0000 O   0  0
   24.8500  -23.9400    0.0000 C   0  0  1  0  0  0
   22.4000  -22.5400    0.0000 C   0  0  1  0  0  0
   23.5900  -24.6400    0.0000 C   0  0  2  0  0  0
   22.4000  -23.9400    0.0000 C   0  0  2  0  0  0
   21.2100  -21.8400    0.0000 C   0  0
   23.5900  -25.9700    0.0000 O   0  0
   21.2100  -24.6400    0.0000 O   0  0
   20.1600  -22.7500    0.0000 O   0  0
   26.0400  -21.7700    0.0000 O   0  0
   26.0566  -24.6500    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  3  7  1  1
  4  8  1  0
  5  9  1  0
  6 10  1  6
  9 11  1  1
  6  9  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 23 17  1  6
 18 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  2  0
 26 31  2  0
 27 32  2  0
 28 33  1  0
 29 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  6
 35 38  1  1
 36 39  1  0
 20 21  2  0
 25 30  1  0
 31 32  1  0
 34 35  1  0
 40 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 43 46  1  1
 44 47  1  1
 45 48  1  6
 46 49  1  0
 44 45  1  0
 40 50  1  1
 29 50  1  1
 42 51  1  6
  5 51  1  6
M  END
> <Source_Id>
C15582

> <Synonyms>
Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC4=C(Oc5ccccc5C4=O)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11286

> <Molecular_Formula>
C33H40O18

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.22147

$$$$

  SciTegic01210910582D

 25 26  0  0  1  0            999 V2000
   26.2329  -15.8489    0.0000 C   0  0  1  0  0  0
   23.9220  -15.8431    0.0000 C   0  0
   26.2269  -17.1911    0.0000 C   0  0
   27.3998  -15.1837    0.0000 C   0  0
   26.1978  -14.4252    0.0000 C   0  0
   23.9162  -17.1852    0.0000 C   0  0
   22.7667  -15.1720    0.0000 C   0  0
   25.0774  -17.8621    0.0000 O   0  0
   27.3940  -17.8621    0.0000 C   0  0
   28.5552  -15.8606    0.0000 C   0  0
   27.3357  -13.7891    0.0000 O   0  0
   22.7667  -17.8504    0.0000 C   0  0
   21.5996  -15.8431    0.0000 C   0  0
   22.7667  -13.8242    0.0000 O   0  0
   28.5552  -17.1969    0.0000 C   0  0
   29.7689  -15.1662    0.0000 C   0  0
   21.5996  -17.1852    0.0000 C   0  0
   22.7667  -19.2509    0.0000 C   0  0
   20.3918  -15.1429    0.0000 C   0  0
   29.7631  -17.8971    0.0000 O   0  0
   30.9767  -15.8665    0.0000 C   0  0
   29.7748  -13.7717    0.0000 O   0  0
   20.3918  -17.8795    0.0000 O   0  0
   21.5589  -19.9511    0.0000 C   0  0
   23.9746  -19.9452    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  2  0
  2  7  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 16 21  1  0
 16 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  2  0
  6  8  1  0
 10 15  2  0
 13 17  1  0
M  END
> <Source_Id>
C15591

> <Synonyms>
2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6- methyl-2,4-cyclohexadien-1-one

> <Canonical_Smiles>
CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c2c(O)c(C)c(O)c(C(=O)C)c2O

> <MMDid>
11287

> <Molecular_Formula>
C18H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.105255

$$$$

  SciTegic01210910582D

 17 19  0  0  0  0            999 V2000
   23.9100  -16.5154    0.0000 C   0  0
   23.9100  -17.9153    0.0000 C   0  0
   25.1749  -15.8184    0.0000 O   0  0
   22.6940  -15.8184    0.0000 C   0  0
   25.1389  -18.6241    0.0000 C   0  0
   22.6940  -18.6298    0.0000 C   0  0
   26.3618  -16.4966    0.0000 C   0  0
   21.4883  -16.5154    0.0000 C   0  0
   26.3735  -17.9210    0.0000 C   0  0
   21.4883  -17.9153    0.0000 C   0  0
   27.5675  -15.7997    0.0000 C   0  0
   27.5616  -14.4114    0.0000 C   0  0
   28.7719  -16.4850    0.0000 C   0  0
   28.7544  -13.7085    0.0000 C   0  0
   29.9543  -15.7881    0.0000 C   0  0
   29.9660  -14.3997    0.0000 C   0  0
   27.5986  -18.6266    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
  7  9  1  0
  8 10  1  0
 15 16  2  0
  9 17  1  0
M  END
> <Source_Id>
C15598

> <Synonyms>
Favan-3-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Favan-3-ol

> <Canonical_Smiles>
OC1Cc2ccccc2OC1c3ccccc3

> <MMDid>
11288

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
   25.7882  -17.9062    0.0000 C   0  0
   24.6100  -17.2188    0.0000 C   0  0
   26.9740  -17.2275    0.0000 C   0  0
   26.9821  -15.8286    0.0000 C   0  0
   28.1832  -17.9117    0.0000 C   0  0
   25.7872  -15.1292    0.0000 C   0  0
   28.1919  -15.1371    0.0000 N   0  0
   29.3950  -17.2280    0.0000 C   0  0
   28.2394  -19.2945    0.0000 C   0  0
   24.6480  -15.8286    0.0000 C   0  0
   25.7872  -13.7491    0.0000 O   0  0
   29.4012  -15.8373    0.0000 C   0  0
   26.9734  -19.9857    0.0000 O   0  0
   29.3693  -19.9942    0.0000 O   0  0
   23.3763  -15.1371    0.0000 O   0  0
   30.5879  -15.1536    0.0000 C   0  0
   31.7893  -15.8534    0.0000 O   0  0
   30.6035  -13.7826    0.0000 O   0  0
   23.3789  -17.9448    0.0000 C   0  0
   22.1241  -17.2356    0.0000 C   0  0
   20.8779  -17.9707    0.0000 C   0  0
   19.6305  -17.2662    0.0000 O   0  0
   20.8919  -19.4316    0.0000 O   0  0
   22.1111  -15.7642    0.0000 N   0  0
  1  2  2  0
  3  1  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  2 10  1  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  6 10  1  0
  8 12  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
M  END
> <Source_Id>
C15599

> <Synonyms>
6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate
 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline- 2,4-dicarboxylate

> <Canonical_Smiles>
NC(CC1=CC2=C(NC(CC2C(=O)O)C(=O)O)C(=O)C1=O)C(=O)O

> <MMDid>
11289

> <Molecular_Formula>
C14H14N2O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.075018

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   11.6200  -13.4400    0.0000 O   0  0
   12.8324  -14.1400    0.0000 C   0  0
   14.0449  -13.4400    0.0000 C   0  0
   15.2573  -14.1400    0.0000 C   0  0
   16.4697  -13.4400    0.0000 C   0  0
   17.6822  -14.1400    0.0000 C   0  0
   18.8946  -13.4400    0.0000 S   0  0
   14.0449  -12.0402    0.0000 O   0  0
   15.2573  -15.5400    0.0000 O   0  0
   20.1111  -14.1423    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  2  0
  7 10  1  0
M  END
> <Source_Id>
C15606

> <Synonyms>
1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one

> <Canonical_Smiles>
CSCCC(=O)\C(=C\O)\O

> <MMDid>
11290

> <Molecular_Formula>
C6H10O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.035066

$$$$

  SciTegic01210910582D

 10  9  0  0  0  0            999 V2000
   12.2500  -13.2300    0.0000 O   0  0
   13.4624  -12.5300    0.0000 C   0  0
   14.6749  -13.2300    0.0000 C   0  0
   15.8873  -12.5300    0.0000 C   0  0
   17.0997  -13.2300    0.0000 N   0  0
   18.3122  -12.5300    0.0000 C   0  0
   19.5246  -13.2300    0.0000 N   0  0
   13.4624  -11.1302    0.0000 O   0  0
   15.8873  -11.1300    0.0000 O   0  0
   18.3122  -11.1303    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  4  9  2  0
  6 10  2  0
M  END
> <Source_Id>
C15607
CPD-7299

> <Synonyms>
3-Oxo-3-ureidopropanoate
 Malonuric acid
3-oxo-3-ureidopropanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Oxo-3-ureidopropanoate

> <Canonical_Smiles>
NC(=O)NC(=O)CC(=O)O

> <MMDid>
11291

> <Molecular_Formula>
C4H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.032758

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   23.8788  -17.2293    0.0000 C   0  0
   23.8788  -18.6287    0.0000 C   0  0
   25.0908  -19.3284    0.0000 C   0  0
   26.3030  -18.6287    0.0000 C   0  0
   26.3030  -17.2293    0.0000 C   0  0
   25.0908  -16.5295    0.0000 O   0  0
   22.6667  -16.5295    0.0000 C   0  0
   21.4544  -17.2293    0.0000 C   0  0
   21.4544  -18.6287    0.0000 C   0  0
   22.6667  -19.3284    0.0000 C   0  0
   27.5337  -16.5184    0.0000 C   0  0
   28.7384  -17.2140    0.0000 C   0  0
   29.9503  -16.5140    0.0000 C   0  0
   29.9503  -15.1142    0.0000 C   0  0
   28.7456  -14.4189    0.0000 C   0  0
   27.5336  -15.1187    0.0000 C   0  0
   25.0907  -20.7490    0.0000 O   0  0
   28.7453  -13.0367    0.0000 O   0  0
   31.1727  -17.2195    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  2  0
 15 18  1  0
 13 19  1  0
M  END
> <Source_Id>
C15609

> <Synonyms>
3',5'-Dihydroxyflavanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-Dihydroxyflavanone

> <Canonical_Smiles>
Oc1cc(O)cc(c1)C2CC(=O)c3ccccc3O2

> <MMDid>
11292

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910582D

 29 32  0  0  1  0            999 V2000
   25.6637  -17.5586    0.0000 C   0  0  1  0  0  0
   24.4897  -18.2361    0.0000 C   0  0  1  0  0  0
   25.6637  -16.2035    0.0000 C   0  0  1  0  0  0
   28.0118  -17.5586    0.0000 C   0  0
   23.3214  -17.5586    0.0000 C   0  0  1  0  0  0
   24.4838  -19.5912    0.0000 C   0  0
   26.8495  -15.5259    0.0000 C   0  0  2  0  0  0
   24.4897  -15.5259    0.0000 C   0  0
   25.6578  -14.8484    0.0000 C   0  0
   28.0118  -16.2035    0.0000 C   0  0
   22.1357  -18.2361    0.0000 C   0  0  2  0  0  0
   23.3214  -16.2035    0.0000 C   0  0
   23.3214  -20.2687    0.0000 C   0  0
   26.8495  -14.1707    0.0000 C   0  0  1  0  0  0
   22.1357  -19.5912    0.0000 C   0  0
   20.9675  -17.5586    0.0000 C   0  0
   22.1240  -16.8810    0.0000 C   0  0
   28.0469  -13.4815    0.0000 C   0  0
   25.6461  -13.4757    0.0000 C   0  0
   20.9675  -20.2687    0.0000 C   0  0
   19.7936  -18.2361    0.0000 C   0  0
   29.2444  -14.1765    0.0000 C   0  0
   19.7936  -19.5912    0.0000 C   0  0  2  0  0  0
   30.4417  -13.4815    0.0000 C   0  0
   18.6079  -20.2687    0.0000 O   0  0
   31.6449  -14.1765    0.0000 C   0  0
   32.8423  -13.4872    0.0000 C   0  0
   31.6391  -15.5610    0.0000 C   0  0
   34.0543  -14.1890    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
  1  2  1  0
  1  3  1  0
 27 29  1  0
M  END
> <Source_Id>
C15610
C06340
LMST01010057
M_xol27oh_m
M_xol27oh_r

> <Synonyms>
Cholest-5-ene-3beta,26-diol
 Cholest-5-ene-3beta,27-diol
 26-Hydroxycholesterol
 27-Hydroxycholesterol
LMST01010057
27-Hydroxycholesterol
27-Hydroxycholesterol

> <Source>
KEGG_Compound
KEGG_Compound
LipidMaps
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cholest-5-ene-3beta,26-diol

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11293

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910582D

 25 27  0  0  1  0            999 V2000
   26.2819  -19.1109    0.0000 C   0  0  2  0  0  0
   25.1062  -18.4193    0.0000 C   0  0  1  0  0  0
   26.2995  -20.1760    0.0000 N   0  3
   27.4823  -18.4381    0.0000 C   0  0
   23.9888  -19.6255    0.0000 C   0  0
   25.1062  -17.0547    0.0000 O   0  0
   25.0234  -20.8199    0.0000 C   0  0
   27.5592  -20.8199    0.0000 C   0  0
   28.5168  -19.6255    0.0000 C   0  0
   27.4823  -17.0604    0.0000 C   0  0
   23.9118  -16.3687    0.0000 C   0  0
   28.6826  -16.3804    0.0000 O   0  0
   23.9118  -14.9912    0.0000 C   0  0
   22.7173  -17.0604    0.0000 O   0  0
   28.6884  -14.9969    0.0000 C   0  0
   25.1062  -14.2995    0.0000 C   0  0
   22.7173  -14.2995    0.0000 C   0  0
   27.4939  -14.3052    0.0000 C   0  0  2  0  0  0
   29.8700  -14.2995    0.0000 O   0  0
   26.2995  -14.9912    0.0000 C   0  0  2  0  0  0
   21.5240  -14.9912    0.0000 C   0  0
   26.7963  -13.1048    0.0000 C   0  0
   27.8486  -12.9698    0.0000 O   0  0
   26.2936  -16.2987    0.0000 C   0  0
   26.2995  -21.5760    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  6 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  6
 18 23  1  1
 20 24  1  6
  5  7  1  0
  8  9  1  0
 18 20  1  0
  3 25  1  0
M  CHG  2   3   1  25  -1
M  END
> <Source_Id>
C15612

> <Synonyms>
Senecionine N-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Senecionine N-oxide

> <Canonical_Smiles>
C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23

> <MMDid>
11294

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910582D

 79 85  0  0  1  0            999 V2000
   34.6055  -22.6415    0.0000 C   0  0  1  0  0  0
   35.6475  -23.2839    0.0000 C   0  0  1  0  0  0
   34.5485  -21.3442    0.0000 C   0  0  1  0  0  0
   32.2802  -22.6474    0.0000 C   0  0
   36.7721  -22.6603    0.0000 C   0  0  1  0  0  0
   35.6415  -24.5758    0.0000 C   0  0  1  0  0  0
   33.4166  -20.7075    0.0000 C   0  0  2  0  0  0
   35.6660  -20.7075    0.0000 C   0  0  2  0  0  0
   34.5938  -20.5061    0.0000 C   0  0
   32.2932  -21.3442    0.0000 C   0  0
   37.8710  -23.3086    0.0000 C   0  0  2  0  0  0
   36.7780  -21.3626    0.0000 C   0  0
   36.7407  -25.2240    0.0000 C   0  0
   34.5238  -25.1993    0.0000 O   0  0
   33.3594  -19.4041    0.0000 C   0  0  1  0  0  0
   37.8524  -24.5946    0.0000 C   0  0  2  0  0  0
   39.0016  -22.6849    0.0000 C   0  0
   37.8653  -22.0050    0.0000 C   0  0
   32.2989  -18.7688    0.0000 C   0  0
   34.7642  -18.2660    0.0000 C   0  0
   38.9585  -25.2485    0.0000 C   0  0
   40.1019  -23.3459    0.0000 C   0  0
   31.1684  -19.4170    0.0000 C   0  0
   40.0831  -24.6247    0.0000 C   0  0  1  0  0  0
   30.0319  -18.7688    0.0000 C   0  0
   41.1892  -25.2858    0.0000 O   0  0
   28.9144  -19.4170    0.0000 C   0  0  2  0  0  0
   27.7710  -18.7688    0.0000 C   0  0
   28.9144  -20.7261    0.0000 C   0  0
   26.6460  -19.4170    0.0000 S   0  0
   27.7651  -17.4524    0.0000 O   0  0
   25.4967  -18.7560    0.0000 C   0  0
   24.3604  -19.4170    0.0000 C   0  0
   23.2113  -18.7560    0.0000 N   0  0
   22.0748  -19.4170    0.0000 C   0  0
   20.9315  -18.7560    0.0000 C   0  0
   22.0748  -20.7449    0.0000 O   0  0
   19.7822  -19.4170    0.0000 C   0  0
   18.6457  -18.7560    0.0000 N   0  0
   17.4964  -19.4170    0.0000 C   0  0
   16.3601  -18.7560    0.0000 C   0  0
   17.4964  -20.7449    0.0000 O   0  0
   15.2108  -19.4170    0.0000 C   0  0
   16.3601  -17.4467    0.0000 O   0  0
   14.0617  -18.7560    0.0000 C   0  0
   15.1992  -20.5965    0.0000 C   0  0
   15.1863  -18.0575    0.0000 C   0  0
   12.9311  -19.4870    0.0000 O   0  0
   11.5600  -19.4415    0.0000 P   0  0
   11.5470  -16.7541    0.0000 O   0  0
   11.5412  -21.0042    0.0000 O   0  0
   10.2250  -19.4229    0.0000 O   0  0
   11.5470  -13.9616    0.0000 P   0  0
   13.6540  -13.9300    0.0000 O   0  0
   11.5600  -12.6207    0.0000 O   0  0
   10.2250  -13.9300    0.0000 O   0  0
   15.4572  -13.0845    0.0000 C   0  0
   16.6871  -13.4676    0.0000 C   0  0  2  0  0  0
   17.1134  -14.7277    0.0000 C   0  0  2  0  0  0
   17.7686  -12.7015    0.0000 O   0  0
   18.4600  -14.7277    0.0000 C   0  0  2  0  0  0
   16.4407  -15.6854    0.0000 O   0  0
   18.8618  -13.4862    0.0000 C   0  0  2  0  0  0
   19.2391  -15.7905    0.0000 O   0  0
   15.0381  -15.6666    0.0000 P   0  0
   19.4120  -11.1935    0.0000 N   0  0
   15.1432  -14.4065    0.0000 O   0  0
   13.7533  -15.7042    0.0000 O   0  0
   15.0322  -17.0016    0.0000 O   0  0
   17.1076  -11.1935    0.0000 C   0  0
   19.4120   -9.8656    0.0000 C   0  0
   17.1076   -9.8656    0.0000 C   0  0
   15.9397  -11.8734    0.0000 N   0  0
   18.2498   -9.1860    0.0000 N   0  0
   15.9397   -9.2046    0.0000 C   0  0
   14.8033  -11.1935    0.0000 C   0  0
   14.8033   -9.8656    0.0000 N   0  0
   15.9397   -7.8934    0.0000 N   0  0
   35.7104  -19.2872    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 15 20  1  1
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  1
 28 30  1  0
 28 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  1  0
 43 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  1  0
 58 57  1  1
 58 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 63  1  0
 61 64  1  6
 62 65  1  0
 63 66  1  1
 65 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 66 71  1  0
 70 72  2  0
 70 73  1  0
 71 74  2  0
 72 75  1  0
 73 76  2  0
 75 77  2  0
 75 78  1  0
  7 10  1  6
  8 12  1  0
 13 16  1  0
 22 24  1  0
 61 63  1  0
 72 74  1  0
 76 77  1  0
  8 79  1  1
M  END
> <Source_Id>
C15613

> <Synonyms>
(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA

> <Canonical_Smiles>
C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)
[C@]45C

> <MMDid>
11295

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210910582D

 80 86  0  0  1  0            999 V2000
   34.5904  -22.6774    0.0000 C   0  0  1  0  0  0
   35.7040  -23.3208    0.0000 C   0  0  1  0  0  0
   34.6033  -21.3780    0.0000 C   0  0  1  0  0  0
   32.3314  -22.6833    0.0000 C   0  0
   36.8304  -22.6962    0.0000 C   0  0  1  0  0  0
   35.6980  -24.6148    0.0000 C   0  0  1  0  0  0
   33.3996  -20.7403    0.0000 C   0  0  2  0  0  0
   35.7226  -20.7403    0.0000 C   0  0  2  0  0  0
   34.6487  -20.5386    0.0000 C   0  0
   32.3444  -21.3780    0.0000 C   0  0
   37.9311  -23.3456    0.0000 C   0  0  2  0  0  0
   36.8363  -21.3965    0.0000 C   0  0
   36.7990  -25.2640    0.0000 C   0  0
   34.5786  -25.2393    0.0000 O   0  0
   33.4123  -19.4349    0.0000 C   0  0  1  0  0  0
   37.9124  -24.6336    0.0000 C   0  0  2  0  0  0
   39.0635  -22.7209    0.0000 C   0  0
   37.9254  -22.0399    0.0000 C   0  0
   32.3501  -18.7986    0.0000 C   0  0
   34.8193  -18.2950    0.0000 C   0  0
   39.0203  -25.2885    0.0000 C   0  0
   40.1655  -23.3829    0.0000 C   0  0
   31.2178  -19.4478    0.0000 C   0  0
   40.1467  -24.6638    0.0000 C   0  0  1  0  0  0
   30.0795  -18.7986    0.0000 C   0  0  2  0  0  0
   41.2545  -25.3259    0.0000 O   0  0
   28.9603  -19.4478    0.0000 C   0  0  2  0  0  0
   27.8150  -18.7986    0.0000 C   0  0
   28.9603  -20.7590    0.0000 C   0  0
   26.6883  -19.4478    0.0000 S   0  0
   27.8091  -17.4801    0.0000 O   0  0
   25.5371  -18.7857    0.0000 C   0  0
   24.3990  -19.4478    0.0000 C   0  0
   23.2481  -18.7857    0.0000 N   0  0
   22.1098  -19.4478    0.0000 C   0  0
   20.9647  -18.7857    0.0000 C   0  0
   22.1098  -20.7778    0.0000 O   0  0
   19.8136  -19.4478    0.0000 C   0  0
   18.6753  -18.7857    0.0000 N   0  0
   17.5241  -19.4478    0.0000 C   0  0
   16.3860  -18.7857    0.0000 C   0  0
   17.5241  -20.7778    0.0000 O   0  0
   15.2349  -19.4478    0.0000 C   0  0
   16.3860  -17.4744    0.0000 O   0  0
   14.0840  -18.7857    0.0000 C   0  0
   15.2233  -20.6292    0.0000 C   0  0
   15.2104  -18.0861    0.0000 C   0  0
   12.9516  -19.5179    0.0000 O   0  0
   11.5783  -19.4723    0.0000 P   0  0
   11.5653  -16.7807    0.0000 O   0  0
   11.5595  -21.0375    0.0000 O   0  0
   10.2412  -19.4537    0.0000 O   0  0
   11.5653  -13.9837    0.0000 P   0  0
   13.6757  -13.9521    0.0000 O   0  0
   11.5783  -12.6407    0.0000 O   0  0
   10.2412  -13.9521    0.0000 O   0  0
   15.4817  -13.1053    0.0000 C   0  0
   16.7136  -13.4890    0.0000 C   0  0  2  0  0  0
   17.1405  -14.7511    0.0000 C   0  0  2  0  0  0
   17.7968  -12.7216    0.0000 O   0  0
   18.4893  -14.7511    0.0000 C   0  0  2  0  0  0
   16.4668  -15.7103    0.0000 O   0  0
   18.8917  -13.5076    0.0000 C   0  0  2  0  0  0
   19.2696  -15.8155    0.0000 O   0  0
   15.0619  -15.6914    0.0000 P   0  0
   19.4428  -11.2113    0.0000 N   0  0
   15.1672  -14.4293    0.0000 O   0  0
   13.7751  -15.7291    0.0000 O   0  0
   15.0560  -17.0286    0.0000 O   0  0
   17.1347  -11.2113    0.0000 C   0  0
   19.4428   -9.8812    0.0000 C   0  0
   17.1347   -9.8812    0.0000 C   0  0
   15.9650  -11.8922    0.0000 N   0  0
   18.2787   -9.2006    0.0000 N   0  0
   15.9650   -9.2192    0.0000 C   0  0
   14.8268  -11.2113    0.0000 C   0  0
   14.8268   -9.8812    0.0000 N   0  0
   15.9650   -7.9059    0.0000 N   0  0
   35.7670  -19.3178    0.0000 O   0  0
   30.0750  -17.4302    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  6
  4 10  1  0
  5 11  1  0
  5 12  1  6
  6 13  1  0
  6 14  1  1
  7 15  1  0
 11 16  1  0
 11 17  1  0
 11 18  1  6
 15 19  1  0
 15 20  1  1
 16 21  1  1
 17 22  1  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  1
 28 30  1  0
 28 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 41 44  1  0
 43 45  1  0
 43 46  1  0
 43 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  1  0
 58 57  1  1
 58 59  1  0
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 63  1  0
 61 64  1  6
 62 65  1  0
 63 66  1  1
 65 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 66 71  1  0
 70 72  2  0
 70 73  1  0
 71 74  2  0
 72 75  1  0
 73 76  2  0
 75 77  2  0
 75 78  1  0
  7 10  1  6
  8 12  1  0
 13 16  1  0
 22 24  1  0
 61 63  1  0
 72 74  1  0
 76 77  1  0
  8 79  1  1
 25 80  1  6
M  END
> <Source_Id>
C15614

> <Synonyms>
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C
[C@H](O)[C@]45C

> <MMDid>
11296

> <Molecular_Formula>
C48H80N7O21P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1215.43409

$$$$

  SciTegic01210910582D

 18 20  0  0  0  0            999 V2000
   21.4905  -15.1203    0.0000 C   0  0
   21.4905  -16.5203    0.0000 C   0  0
   22.7029  -17.2203    0.0000 C   0  0
   23.9154  -16.5203    0.0000 C   0  0
   23.9154  -15.1203    0.0000 C   0  0
   22.7029  -14.4202    0.0000 C   0  0
   25.1279  -17.2203    0.0000 C   0  0
   26.3403  -16.5203    0.0000 C   0  0
   26.3403  -15.1203    0.0000 C   0  0
   25.1279  -14.4202    0.0000 O   0  0
   27.5379  -17.2118    0.0000 C   0  0
   27.5379  -18.6201    0.0000 C   0  0
   28.7505  -19.3201    0.0000 C   0  0
   29.9629  -18.6201    0.0000 C   0  0
   29.9629  -17.2118    0.0000 C   0  0
   28.7504  -16.5118    0.0000 C   0  0
   25.1279  -18.6204    0.0000 O   0  0
   20.2776  -14.4200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  2  0
  1 18  1  0
M  END
> <Source_Id>
C15615

> <Synonyms>
7-Hydroxyisoflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxyisoflavone

> <Canonical_Smiles>
Oc1ccc2C(=O)C(=COc2c1)c3ccccc3

> <MMDid>
11297

> <Molecular_Formula>
C15H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062995

$$$$

  SciTegic01210910582D

 19 21  0  0  0  0            999 V2000
   22.0500  -15.1199    0.0000 C   0  0
   22.0500  -16.5199    0.0000 C   0  0
   23.2624  -17.2199    0.0000 C   0  0
   24.4748  -16.5199    0.0000 C   0  0
   24.4748  -15.1199    0.0000 C   0  0
   23.2624  -14.4199    0.0000 C   0  0
   25.6873  -17.2199    0.0000 C   0  0
   26.8997  -16.5199    0.0000 C   0  0
   26.8997  -15.1199    0.0000 C   0  0
   25.6873  -14.4199    0.0000 O   0  0
   28.0972  -17.2114    0.0000 C   0  0
   28.0972  -18.6196    0.0000 C   0  0
   29.3098  -19.3196    0.0000 C   0  0
   30.5222  -18.6196    0.0000 C   0  0
   30.5222  -17.2114    0.0000 C   0  0
   29.3097  -16.5114    0.0000 C   0  0
   25.6873  -18.6199    0.0000 O   0  0
   20.8371  -14.4197    0.0000 O   0  0
   19.6418  -15.1099    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  2  0
  1 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C15616

> <Synonyms>
7-Methoxyisoflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methoxyisoflavone

> <Canonical_Smiles>
COc1ccc2C(=O)C(=COc2c1)c3ccccc3

> <MMDid>
11298

> <Molecular_Formula>
C16H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.078645

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   11.4800  -10.0100    0.0000 O   0  0
   12.6924   -9.3100    0.0000 C   0  0
   13.9049  -10.0100    0.0000 C   0  0
   15.1173   -9.3100    0.0000 S   0  0
   16.3297  -10.0100    0.0000 C   0  0
   12.6924   -7.9102    0.0000 O   0  0
   16.3297  -11.4099    0.0000 N   0  0
   17.5422  -12.1099    0.0000 C   0  0
   18.7546  -11.4099    0.0000 C   0  0
   18.7546  -10.0100    0.0000 C   0  0
   17.5422   -9.3100    0.0000 N   0  0
   17.5422  -13.5097    0.0000 Cl  0  0
   19.9711   -9.3077    0.0000 N   0  0
   21.1686   -9.9992    0.0000 C   0  0
   21.1687  -11.4097    0.0000 C   0  0
   22.3811  -12.1096    0.0000 C   0  0
   23.5935  -11.4096    0.0000 C   0  0
   23.5935   -9.9991    0.0000 C   0  0
   22.3810   -9.2992    0.0000 C   0  0
   22.3811   -7.9101    0.0000 C   0  0
   24.7986   -9.3033    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 19 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C15617

> <Synonyms>
Pirinixic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pirinixic acid

> <Canonical_Smiles>
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C

> <MMDid>
11299

> <Molecular_Formula>
C14H14ClN3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.04952571

$$$$

  SciTegic01210910582D

 24 25  0  0  0  0            999 V2000
    7.9800  -10.0800    0.0000 O   0  0
    9.1924   -9.3800    0.0000 C   0  0
   10.4049  -10.0800    0.0000 C   0  0
   11.6173   -9.3800    0.0000 O   0  0
   12.8297  -10.0800    0.0000 C   0  0
    9.1924   -7.9802    0.0000 O   0  0
   12.8297  -11.4799    0.0000 C   0  0
   14.0422  -12.1799    0.0000 C   0  0
   15.2546  -11.4799    0.0000 C   0  0
   15.2546  -10.0800    0.0000 C   0  0
   14.0422   -9.3800    0.0000 C   0  0
   14.0422  -13.5797    0.0000 C   0  0
   16.4711  -12.1822    0.0000 C   0  0
   17.6686  -11.4907    0.0000 C   0  0
   16.4011   -9.3077    0.0000 C   0  0
   18.8549  -12.1756    0.0000 C   0  0
   20.0674  -11.4756    0.0000 C   0  0
   20.0673  -10.0756    0.0000 C   0  0
   18.8810   -9.3907    0.0000 C   0  0
   17.6685  -10.0907    0.0000 C   0  0
   21.2947   -9.3667    0.0000 O   0  0
   21.2986  -12.1866    0.0000 C   0  0
   22.4998  -11.4930    0.0000 C   0  0
   21.2985  -13.5799    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 10 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C15618

> <Synonyms>
GC-1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GC-1

> <Canonical_Smiles>
CC(C)c1cc(Cc2c(C)cc(OCC(=O)O)cc2C)ccc1O

> <MMDid>
11300

> <Molecular_Formula>
C20H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.16746

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
   17.6312  -21.0587    0.0000 C   0  0
   17.6312  -19.6546    0.0000 C   0  0
   18.8472  -21.7607    0.0000 C   0  0
   20.0634  -21.0587    0.0000 C   0  0
   20.0634  -19.6546    0.0000 C   0  0
   18.8472  -18.9524    0.0000 C   0  0
   21.2790  -21.7605    0.0000 C   0  0
   22.4946  -21.0587    0.0000 C   0  0
   22.4946  -19.6546    0.0000 C   0  0
   21.2790  -18.9527    0.0000 C   0  0
   23.7035  -18.9564    0.0000 C   0  0
   24.8834  -19.6375    0.0000 N   0  0
   26.0831  -18.9445    0.0000 C   0  0
   23.7039  -17.5311    0.0000 O   0  0
   27.2732  -19.6314    0.0000 C   0  0
   28.4887  -18.9294    0.0000 C   0  0
   28.4885  -17.5257    0.0000 C   0  0
   27.2984  -16.8388    0.0000 C   0  0
   26.0829  -17.5408    0.0000 C   0  0
   29.7188  -16.8149    0.0000 C   0  0
   30.9298  -17.5136    0.0000 O   0  0
   29.7183  -15.4252    0.0000 O   0  0
   19.5472  -17.7400    0.0000 C   0  0
   18.1472  -17.7400    0.0000 C   0  0
   18.1472  -22.9731    0.0000 C   0  0
   19.5472  -22.9731    0.0000 C   0  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  1  0
  1  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 13 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
  6 23  1  0
  6 24  1  0
  3 25  1  0
  3 26  1  0
M  END
> <Source_Id>
C15619

> <Synonyms>
Am 580

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Am 580

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(=O)O

> <MMDid>
11301

> <Molecular_Formula>
C22H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.183444

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   22.0500  -10.9900    0.0000 O   0  0
   23.3100  -10.2900    0.0000 C   0  0
   24.5000  -10.9900    0.0000 C   0  0
   25.7600  -10.3600    0.0000 C   0  0
   25.7600   -8.9600    0.0000 C   0  0
   24.5700   -8.1900    0.0000 C   0  0
   23.3100   -8.8900    0.0000 C   0  0
   26.9500   -8.2600    0.0000 C   0  0
   28.2100   -8.9600    0.0000 C   0  0  1  0  0  0
   29.4000   -8.2600    0.0000 C   0  0
   30.5900   -8.9600    0.0000 N   0  0
   28.2100  -10.3600    0.0000 N   0  0
   29.4000  -11.0600    0.0000 C   0  0
   29.4000  -12.4600    0.0000 C   0  0
   30.5900  -10.3600    0.0000 C   0  0
   28.2100  -13.1600    0.0000 C   0  0
   28.2100  -14.5600    0.0000 C   0  0
   27.0200  -15.2600    0.0000 C   0  0
   27.0200  -16.6600    0.0000 C   0  0
   28.2100  -17.3600    0.0000 C   0  0
   29.4000  -16.6600    0.0000 C   0  0
   29.4000  -15.2600    0.0000 C   0  0
   26.9500  -12.4600    0.0000 O   0  0
   16.6600   -8.9600    0.0000 O   0  0
   18.0600   -8.9600    0.0000 C   0  0
   18.4100  -10.2900    0.0000 C   0  0
   17.3600  -11.1300    0.0000 N   0  0
   16.2400  -10.2900    0.0000 C   0  0
   20.7900  -10.2900    0.0000 C   0  0
   19.6000  -10.9900    0.0000 C   0  0
   18.8300   -7.8400    0.0000 C   0  0
   12.6000  -12.3200    0.0000 C   0  0
   12.6000  -10.9900    0.0000 C   0  0
   13.7900  -10.2900    0.0000 C   0  0
   15.0500  -10.9900    0.0000 C   0  0
   15.0500  -12.3200    0.0000 C   0  0
   13.7900  -13.0200    0.0000 C   0  0
   28.2100  -18.7600    0.0000 C   0  0
   26.9976  -19.4600    0.0000 F   0  0
   29.4224  -19.4600    0.0000 F   0  0
   28.2100  -20.1600    0.0000 F   0  0
   31.8081   -8.2699    0.0000 C   0  0
   32.9895   -8.9650    0.0000 O   0  0
   31.7498   -6.8606    0.0000 O   0  0
   34.1949   -8.2820    0.0000 C   0  0
   35.3661   -8.9709    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 16 23  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 24 28  1  0
  1 29  1  0
 29 30  1  0
 30 26  1  0
 25 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 35 28  1  0
 20 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 11 42  1  0
 42 43  1  0
 42 44  2  0
 43 45  1  0
 45 46  1  0
M  END
> <Source_Id>
C15620

> <Synonyms>
GW 6471

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 6471

> <Canonical_Smiles>
CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)N\C(=C/C(=O)c4ccc(cc4)C(F)(F)F)\C

> <MMDid>
11302

> <Molecular_Formula>
C35H36F3N3O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.2607066

$$$$

  SciTegic01210910582D

 35 37  0  0  0  0            999 V2000
   27.9490  -18.4535    0.0000 C   0  0
   27.9490  -17.0558    0.0000 C   0  0
   26.7610  -16.3570    0.0000 C   0  0
   25.5031  -17.0558    0.0000 C   0  0
   25.5031  -18.4535    0.0000 C   0  0
   26.6911  -19.1523    0.0000 C   0  0
   29.1370  -16.3570    0.0000 S   0  0
   30.3949  -17.0558    0.0000 C   0  0
   31.5829  -16.4269    0.0000 C   0  0
   32.7709  -17.1257    0.0000 O   0  0
   24.2452  -19.1523    0.0000 C   0  0
   23.0572  -18.4535    0.0000 C   0  0
   21.8692  -19.0825    0.0000 N   0  0
   20.6811  -18.3836    0.0000 C   0  0
   31.5829  -14.9593    0.0000 O   0  0
   21.8692  -20.4801    0.0000 C   0  0
   23.0795  -21.1790    0.0000 C   0  0
   23.0795  -22.5766    0.0000 C   0  0
   24.2900  -23.2755    0.0000 C   0  0
   25.5191  -22.5656    0.0000 C   0  0
   26.7222  -23.2602    0.0000 C   0  0
   27.9325  -22.5612    0.0000 C   0  0
   27.9325  -21.1636    0.0000 C   0  0
   26.7293  -20.4690    0.0000 C   0  0
   25.5190  -21.1680    0.0000 C   0  0
   19.4708  -19.0825    0.0000 N   0  0
   18.2773  -18.3932    0.0000 C   0  0
   18.2772  -16.9863    0.0000 C   0  0
   17.0668  -16.2874    0.0000 C   0  0
   15.8564  -16.9863    0.0000 C   0  0
   15.8564  -18.3933    0.0000 C   0  0
   17.0668  -19.0920    0.0000 C   0  0
   20.6161  -17.0105    0.0000 O   0  0
   31.0949  -18.2683    0.0000 C   0  0
   29.6949  -18.2683    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 14 33  2  0
  8 34  1  0
  8 35  1  0
M  END
> <Source_Id>
C15622

> <Synonyms>
GW 7647

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 7647

> <Canonical_Smiles>
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(=O)O

> <MMDid>
11303

> <Molecular_Formula>
C29H46N2O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.322914

$$$$

  SciTegic01210910582D

 38 41  0  0  1  0            999 V2000
   24.9582  -11.3239    0.0000 O   0  0
   26.2244  -10.6205    0.0000 C   0  0
   27.4203  -11.3239    0.0000 C   0  0
   28.6864  -10.6909    0.0000 C   0  0
   28.6864   -9.2840    0.0000 C   0  0
   27.4906   -8.5102    0.0000 C   0  0
   26.2244   -9.2136    0.0000 C   0  0
   29.8823   -8.5805    0.0000 C   0  0
   31.1485   -9.2840    0.0000 C   0  0  1  0  0  0
   32.3443   -8.5805    0.0000 C   0  0
   33.5402   -9.2840    0.0000 O   0  0
   31.1485  -10.6909    0.0000 N   0  0
   32.3443  -11.3943    0.0000 C   0  0
   32.3443  -12.8012    0.0000 C   0  0
   33.5402  -10.6909    0.0000 C   0  0
   31.1485  -13.5046    0.0000 C   0  0
   31.1485  -14.9115    0.0000 C   0  0
   29.9526  -15.6149    0.0000 C   0  0
   29.9526  -17.0218    0.0000 C   0  0
   31.1485  -17.7252    0.0000 C   0  0
   32.3443  -17.0218    0.0000 C   0  0
   32.3443  -15.6149    0.0000 C   0  0
   29.8823  -12.8012    0.0000 O   0  0
   19.5418   -9.2840    0.0000 O   0  0
   20.9486   -9.2840    0.0000 C   0  0
   21.3004  -10.6205    0.0000 C   0  0
   20.2452  -11.4646    0.0000 N   0  0
   19.1197  -10.6205    0.0000 C   0  0
   23.6920  -10.6205    0.0000 C   0  0
   22.4962  -11.3239    0.0000 C   0  0
   21.7224   -8.1585    0.0000 C   0  0
   15.4618  -12.6605    0.0000 C   0  0
   15.4618  -11.3239    0.0000 C   0  0
   16.6577  -10.6205    0.0000 C   0  0
   17.9239  -11.3239    0.0000 C   0  0
   17.9239  -12.6605    0.0000 C   0  0
   16.6577  -13.3639    0.0000 C   0  0
   32.3442   -7.2100    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 16 23  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 24 28  1  0
  1 29  1  0
 29 30  1  0
 30 26  1  0
 25 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 35 28  1  0
 10 38  2  0
M  END
> <Source_Id>
C15623

> <Synonyms>
GW 409544
 GW 9544

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 409544

> <Canonical_Smiles>
C\C(=C\C(=O)c1ccccc1)\N[C@@H](Cc2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)C(=O)O

> <MMDid>
11304

> <Molecular_Formula>
C31H30N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.215473

$$$$

  SciTegic01210910582D

 38 40  0  0  0  0            999 V2000
   15.8197  -21.5566    0.0000 C   0  0
   15.8197  -22.9639    0.0000 C   0  0
   17.0384  -23.6676    0.0000 C   0  0
   18.2572  -22.9639    0.0000 C   0  0
   18.2572  -21.5566    0.0000 C   0  0
   17.0384  -20.8529    0.0000 C   0  0
   19.4947  -20.8419    0.0000 N   0  0
   20.7063  -21.5412    0.0000 C   0  0
   21.8947  -20.8548    0.0000 N   0  0
   23.0949  -21.5477    0.0000 C   0  0
   24.2890  -20.8582    0.0000 C   0  0
   25.4862  -21.5494    0.0000 C   0  0
   26.6818  -20.8591    0.0000 C   0  0
   27.8783  -21.5499    0.0000 C   0  0
   29.0971  -20.8463    0.0000 C   0  0
   29.0971  -19.4390    0.0000 C   0  0
   27.9006  -18.7482    0.0000 C   0  0
   26.6819  -19.4518    0.0000 C   0  0
   30.3288  -18.7278    0.0000 O   0  0
   31.5430  -19.4287    0.0000 C   0  0
   32.7302  -18.7431    0.0000 C   0  0
   30.8394  -20.6474    0.0000 C   0  0
   32.2466  -20.6474    0.0000 C   0  0
   21.8946  -19.4459    0.0000 C   0  0
   23.0956  -18.7522    0.0000 C   0  0
   23.0957  -17.3351    0.0000 C   0  0
   24.2931  -16.6436    0.0000 C   0  0
   24.2929  -15.2363    0.0000 C   0  0
   23.0741  -14.5328    0.0000 C   0  0
   21.8767  -15.2243    0.0000 C   0  0
   21.8769  -16.6315    0.0000 C   0  0
   17.0384  -19.4459    0.0000 Cl  0  0
   14.6010  -20.8529    0.0000 Cl  0  0
   25.4842  -17.3313    0.0000 F   0  0
   20.6541  -17.3378    0.0000 Cl  0  0
   20.7068  -22.9635    0.0000 O   0  0
   33.9310  -19.4365    0.0000 O   0  0
   32.7302  -17.3350    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
  6 32  1  0
  1 33  1  0
 27 34  1  0
 31 35  1  0
  8 36  2  0
 21 37  1  0
 21 38  2  0
M  END
> <Source_Id>
C15624

> <Synonyms>
GW 2433

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 2433

> <Canonical_Smiles>
CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(=O)O

> <MMDid>
11305

> <Molecular_Formula>
C28H28Cl3FN2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.10986933

$$$$

  SciTegic01210910582D

 31 33  0  0  0  0            999 V2000
   20.9612  -19.8012    0.0000 C   0  0
   22.0918  -20.5785    0.0000 N   0  0
   23.2225  -19.8012    0.0000 C   0  0
   22.7985  -18.4585    0.0000 C   0  0
   21.4558  -18.4585    0.0000 S   0  0
   19.7599  -20.5078    0.0000 C   0  0
   24.0705  -17.7518    0.0000 C   0  0
   25.2718  -18.4585    0.0000 S   0  0
   26.4731  -17.7518    0.0000 C   0  0
   27.6745  -18.4585    0.0000 C   0  0
   28.9464  -17.7518    0.0000 C   0  0
   28.9464  -16.3385    0.0000 C   0  0
   27.7451  -15.6319    0.0000 C   0  0
   26.4731  -16.3385    0.0000 C   0  0
   30.1478  -15.6319    0.0000 O   0  0
   31.3491  -16.3385    0.0000 C   0  0
   32.5504  -15.6319    0.0000 C   0  0
   33.7517  -16.3385    0.0000 O   0  0
   32.5504  -14.2185    0.0000 O   0  0
   17.2865  -20.5078    0.0000 C   0  0
   17.2865  -21.9211    0.0000 C   0  0
   18.4879  -22.6278    0.0000 C   0  0
   19.7599  -21.9211    0.0000 C   0  0
   18.4879  -19.8012    0.0000 C   0  0
   18.4879  -24.0411    0.0000 F   0  0
   16.0852  -22.6278    0.0000 C   0  0
   14.8839  -21.9211    0.0000 F   0  0
   16.4386  -23.9705    0.0000 F   0  0
   15.0959  -23.6171    0.0000 F   0  0
   30.1904  -18.4835    0.0000 C   0  0
   24.5647  -20.2628    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  6  2  0
  6 24  1  0
 20 24  2  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 11 30  1  0
  3 31  1  0
M  END
> <Source_Id>
C15625

> <Synonyms>
GW 0742

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 0742

> <Canonical_Smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(=O)O

> <MMDid>
11306

> <Molecular_Formula>
C21H17F4NO3S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.0585988

$$$$

  SciTegic01210910582D

 37 40  0  0  1  0            999 V2000
   11.4100  -11.6200    0.0000 C   0  0
   11.4100  -13.0200    0.0000 C   0  0
   12.6000  -13.7200    0.0000 C   0  0
   13.8600  -13.0200    0.0000 N   0  0
   13.8600  -11.6200    0.0000 C   0  0
   12.6000  -10.9200    0.0000 C   0  0
   15.0500  -10.9200    0.0000 N   0  0
   16.3100  -11.6200    0.0000 C   0  0
   17.5000  -10.9200    0.0000 C   0  0
   18.6900  -11.6200    0.0000 O   0  0
   19.9500  -10.9200    0.0000 C   0  0
   15.0500   -9.5200    0.0000 C   0  0
   21.1507  -11.6399    0.0000 C   0  0
   22.3745  -10.9600    0.0000 C   0  0
   22.3976   -9.5602    0.0000 C   0  0
   21.1969   -8.8403    0.0000 C   0  0
   19.9731   -9.5202    0.0000 C   0  0
   23.6124   -8.8900    0.0000 C   0  0
   24.8249   -9.5900    0.0000 C   0  0  1  0  0  0
   26.0373   -8.8900    0.0000 C   0  0
   27.2497   -9.5900    0.0000 O   0  0
   24.8249  -10.9898    0.0000 N   0  0
   26.0373   -7.4900    0.0000 O   0  0
   26.0561  -11.7008    0.0000 C   0  0
   26.0558  -13.0899    0.0000 C   0  0
   27.2681  -13.7902    0.0000 C   0  0
   28.4807  -13.0905    0.0000 C   0  0
   28.4810  -11.7014    0.0000 C   0  0
   27.2687  -11.0011    0.0000 C   0  0
   24.8314  -13.7966    0.0000 C   0  0
   24.8312  -15.1899    0.0000 C   0  0
   23.6328  -15.8816    0.0000 C   0  0
   23.6327  -17.2816    0.0000 C   0  0
   24.8450  -17.9817    0.0000 C   0  0
   26.0434  -17.2900    0.0000 C   0  0
   26.0435  -15.8900    0.0000 C   0  0
   23.6303  -13.1027    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  1
 20 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 24 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
 30 37  2  0
M  END
> <Source_Id>
C15626

> <Synonyms>
GW 1929

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 1929

> <Canonical_Smiles>
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4

> <MMDid>
11307

> <Molecular_Formula>
C30H29N3O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.215807

$$$$

  SciTegic01210910582D

 19 20  0  0  0  0            999 V2000
   18.8792  -17.3472    0.0000 C   0  0
   18.8792  -18.7460    0.0000 C   0  0
   20.0906  -19.4455    0.0000 C   0  0
   21.3021  -18.7460    0.0000 C   0  0
   21.3021  -17.3472    0.0000 C   0  0
   20.0906  -16.6477    0.0000 C   0  0
   22.5323  -19.4564    0.0000 N   0  0
   23.7365  -18.7613    0.0000 C   0  0
   24.9179  -19.4436    0.0000 C   0  0
   24.9178  -20.8442    0.0000 C   0  0
   26.1292  -21.5438    0.0000 C   0  0
   27.3408  -20.8444    0.0000 C   0  0
   27.3409  -19.4438    0.0000 C   0  0
   26.1294  -18.7442    0.0000 C   0  0
   23.6887  -21.5538    0.0000 Cl  0  0
   28.5529  -18.7442    0.0000 N   0  3
   29.7489  -19.4351    0.0000 O   0  5
   23.7360  -17.3354    0.0000 O   0  0
   28.5534  -17.3355    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
  8 18  2  0
 16 19  2  0
  3  4  1  0
M  CHG  2  16   1  17  -1
M  END
> <Source_Id>
C15627

> <Synonyms>
GW 9662
 2-Chloro-5-nitrobenzanilide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 9662

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2

> <MMDid>
11308

> <Molecular_Formula>
C13H9ClN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.03017071

$$$$

  SciTegic01210910582D

 33 33  0  0  0  0            999 V2000
   20.6555  -18.0690    0.0000 C   0  0
   20.6555  -19.4702    0.0000 C   0  0
   21.8689  -20.1708    0.0000 C   0  0
   23.0824  -19.4702    0.0000 C   0  0
   23.0824  -18.0690    0.0000 C   0  0
   21.8689  -17.3684    0.0000 C   0  0
   19.4420  -17.3684    0.0000 C   0  0
   18.2455  -18.0594    0.0000 C   0  0
   19.4419  -15.9674    0.0000 C   0  0
   18.2454  -16.6775    0.0000 C   0  0
   19.4420  -20.1708    0.0000 O   0  0
   21.8689  -21.5718    0.0000 C   0  0
   20.6387  -22.2822    0.0000 C   0  0
   23.0655  -22.2628    0.0000 C   0  0
   21.8689  -22.9730    0.0000 C   0  0
   24.2959  -20.1708    0.0000 O   0  0
   25.5094  -19.4702    0.0000 P   0  0
   25.5094  -18.0690    0.0000 C   0  0
   24.2959  -17.3684    0.0000 C   0  0
   26.7228  -20.1708    0.0000 O   0  0
   27.9364  -19.4702    0.0000 C   0  0
   27.9364  -18.0690    0.0000 O   0  0
   26.7228  -17.3684    0.0000 P   0  0
   29.1498  -20.1708    0.0000 C   0  0
   30.3632  -18.0690    0.0000 C   0  0
   29.1498  -17.3684    0.0000 C   0  0
   27.9364  -15.2666    0.0000 C   0  0
   26.7228  -15.9672    0.0000 O   0  0
   25.5094  -20.8714    0.0000 O   0  0
   24.2959  -21.5720    0.0000 C   0  0
   25.5093  -22.2726    0.0000 C   0  0
   27.9363  -16.6678    0.0000 O   0  0
   27.9364  -13.8600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
  3 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  5 19  1  0
 17 20  1  0
 20 21  1  0
 22 23  1  0
 18 23  1  0
 21 24  1  0
 25 26  1  0
 22 26  1  0
 27 28  1  0
 23 28  1  0
 17 29  2  0
 16 30  1  0
 30 31  1  0
 23 32  2  0
 27 33  1  0
M  END
> <Source_Id>
C15628
DB04466

> <Synonyms>
SR 12813
 GW 485801
SR12813

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
SR 12813

> <Canonical_Smiles>
CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC

> <MMDid>
11309

> <Molecular_Formula>
C24H42O7P2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.240579

$$$$

  SciTegic01210910582D

 15 15  0  0  0  0            999 V2000
   20.9955  -19.9317    0.0000 C   0  0
   21.4388  -21.2611    0.0000 C   0  0
   22.8401  -21.2502    0.0000 S   0  0
   23.2628  -19.9141    0.0000 C   0  0
   22.1227  -19.0994    0.0000 N   0  0
   22.1119  -17.6839    0.0000 C   0  0
   20.9056  -16.9996    0.0000 C   0  0
   19.6755  -19.5146    0.0000 O   0  0
   25.5295  -19.9662    0.0000 N   0  0
   24.4151  -19.1168    0.0000 N   0  0
   27.7963  -20.0182    0.0000 N   0  0
   26.6819  -19.1687    0.0000 C   0  0
   28.9887  -19.2822    0.0000 C   0  0
   26.6819  -17.7675    0.0000 S   0  0
   20.8951  -15.6104    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
  9 10  1  0
  4 10  2  0
 11 12  1  0
  9 12  1  0
 11 13  1  0
 12 14  2  0
  7 15  2  0
M  END
> <Source_Id>
C15629

> <Synonyms>
CGP 52608

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CGP 52608

> <Canonical_Smiles>
CNC(=S)N\N=C\1/SCC(=O)N1CC=C

> <MMDid>
11310

> <Molecular_Formula>
C8H12N4OS2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.045253

$$$$

  SciTegic01210910582D

 31 32  0  0  0  0            999 V2000
   18.3971  -20.3849    0.0000 C   0  0
   18.3971  -21.7658    0.0000 C   0  0
   19.5930  -22.4563    0.0000 C   0  0
   20.7890  -21.7658    0.0000 C   0  0
   20.7890  -20.3849    0.0000 C   0  0
   19.5930  -19.6945    0.0000 C   0  0
   23.1807  -21.7658    0.0000 C   0  0
   23.1807  -20.3849    0.0000 N   0  0
   21.9849  -19.6945    0.0000 S   0  0
   25.5726  -20.3849    0.0000 C   0  0
   24.3766  -19.6945    0.0000 C   0  0
   26.7684  -19.6945    0.0000 C   0  0
   26.7684  -18.3134    0.0000 C   0  0
   25.5726  -17.6230    0.0000 C   0  0
   24.3766  -18.3134    0.0000 C   0  0
   21.2849  -18.4820    0.0000 O   0  0
   22.9748  -18.7045    0.0000 O   0  0
   24.3869  -22.4622    0.0000 C   0  0
   25.5757  -21.7758    0.0000 F   0  0
   24.3871  -23.8697    0.0000 F   0  0
   25.5993  -23.1622    0.0000 F   0  0
   27.9481  -17.6326    0.0000 C   0  0
   29.1499  -18.3269    0.0000 C   0  0
   27.9483  -16.2401    0.0000 C   0  0
   29.1605  -16.9326    0.0000 O   0  0
   29.1471  -15.5481    0.0000 F   0  0
   26.7223  -15.5319    0.0000 F   0  0
   27.9483  -14.8401    0.0000 F   0  0
   30.4044  -17.8534    0.0000 F   0  0
   29.1498  -19.7397    0.0000 F   0  0
   30.3623  -19.0269    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
 10 11  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 11 15  1  0
  9 16  2  0
  9 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 24 28  1  0
 23 29  1  0
 23 30  1  0
 23 31  1  0
M  END
> <Source_Id>
C15630

> <Synonyms>
T 0901317

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
T 0901317

> <Canonical_Smiles>
OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F

> <MMDid>
11311

> <Molecular_Formula>
C17H12F9NO3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.0394188

$$$$

  SciTegic01210910582D

 41 44  0  0  0  0            999 V2000
   30.9400  -22.9600    0.0000 C   0  0
   30.9400  -21.5600    0.0000 C   0  0
   29.7500  -20.8600    0.0000 C   0  0
   28.4900  -21.5600    0.0000 C   0  0
   28.4900  -22.9600    0.0000 C   0  0
   29.7500  -23.6600    0.0000 C   0  0
   28.4900  -18.7600    0.0000 C   0  0
   27.3000  -19.4600    0.0000 N   0  0
   27.3000  -20.8600    0.0000 C   0  0
   28.4900  -17.3600    0.0000 C   0  0
   27.3000  -16.6600    0.0000 C   0  0
   26.1100  -17.3600    0.0000 C   0  0
   26.1100  -18.7600    0.0000 C   0  0
   27.3000  -15.2600    0.0000 C   0  0
   26.1100  -14.5600    0.0000 C   0  0
   24.8500  -15.2600    0.0000 C   0  0
   24.8500  -16.6600    0.0000 C   0  0
   29.7500  -16.6600    0.0000 C   0  0
   29.7500  -15.2600    0.0000 C   0  0
   30.9400  -17.3600    0.0000 C   0  0
   32.1300  -16.6600    0.0000 C   0  0
   32.1300  -15.2600    0.0000 C   0  0
   30.9400  -14.5600    0.0000 C   0  0
   23.6600  -18.7600    0.0000 C   0  0
   24.8500  -19.4600    0.0000 C   0  0
   21.2100  -17.3600    0.0000 C   0  0
   21.2100  -18.7600    0.0000 C   0  0
   22.4700  -19.4600    0.0000 O   0  0
   20.0200  -16.6600    0.0000 C   0  0
   18.8300  -17.3600    0.0000 C   0  0
   18.8300  -18.7600    0.0000 C   0  0
   20.0200  -19.4600    0.0000 C   0  0
   16.3800  -17.3600    0.0000 O   0  0
   16.3800  -18.7600    0.0000 C   0  0
   17.5700  -19.4600    0.0000 C   0  0
   15.1900  -19.4600    0.0000 O   0  0
   27.2834  -23.6700    0.0000 Cl  0  0
   29.7672  -25.0599    0.0000 C   0  0
   30.9751  -25.7376    0.0000 F   0  0
   28.5508  -25.7824    0.0000 F   0  0
   29.7672  -26.4599    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 10 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
 24 25  1  0
 13 25  1  0
 26 27  1  0
 27 28  1  0
 24 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 33 34  2  0
 34 35  1  0
 31 35  1  0
 34 36  1  0
  5 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <Source_Id>
C15631

> <Synonyms>
GW 3965

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 3965

> <Canonical_Smiles>
OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1

> <MMDid>
11312

> <Molecular_Formula>
C33H31ClF3NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.19445631

$$$$

  SciTegic01210910582D

 29 33  0  0  1  0            999 V2000
   20.5244   -9.5200    0.0000 C   0  0
   20.5244   -8.1200    0.0000 C   0  0
   19.3119   -7.4200    0.0000 C   0  0  2  0  0  0
   21.7368   -7.4200    0.0000 C   0  0
    8.4000  -12.3200    0.0000 C   0  0
    8.4000  -13.7200    0.0000 C   0  0  1  0  0  0
    9.6124  -14.4200    0.0000 C   0  0
   10.8249  -13.7200    0.0000 C   0  0
   10.8249  -12.3200    0.0000 C   0  0  2  0  0  0
    9.6124  -11.6200    0.0000 C   0  0
   12.0373  -14.4200    0.0000 C   0  0
   13.2497  -13.7200    0.0000 C   0  0
   13.2497  -12.3200    0.0000 C   0  0  2  0  0  0
   12.0373  -11.6200    0.0000 C   0  0  2  0  0  0
   14.4622  -11.6200    0.0000 C   0  0  1  0  0  0
   14.4622  -10.2200    0.0000 C   0  0  2  0  0  0
   13.2497   -9.5200    0.0000 C   0  0
   12.0373  -10.2200    0.0000 C   0  0
   16.8871  -11.6200    0.0000 C   0  0
   16.8871  -10.2200    0.0000 C   0  0
   15.6746   -9.5200    0.0000 C   0  0  2  0  0  0
   18.0995   -8.1200    0.0000 C   0  0
   16.8871   -7.4200    0.0000 C   0  0
   15.6746   -8.1200    0.0000 C   0  0  1  0  0  0
    7.1876  -14.4200    0.0000 O   0  0
   10.8249  -10.9200    0.0000 C   0  0
   14.4622   -7.4200    0.0000 C   0  0
   14.4622   -8.8200    0.0000 C   0  0
   20.5244   -6.7200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 18  1  1
 19 20  1  0
 21 20  1  1
 16 21  1  0
 22 23  1  0
 23 24  1  0
 21 24  1  0
  6 25  1  1
  9 26  1  1
 24 27  1  6
 15 19  1  1
 16 28  1  1
  3 22  1  6
  2 29  1  0
  3 29  1  0
M  END
> <Source_Id>
C15632
LMST01010012

> <Synonyms>
24(S),25-Epoxycholesterol
LMST01010012

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
24(S),25-Epoxycholesterol

> <Canonical_Smiles>
C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
11313

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910582D

 30 35  0  0  1  0            999 V2000
   24.2590   -9.8205    0.0000 C   0  0  2  0  0  0
   25.4492  -10.5076    0.0000 C   0  0
   26.6393   -9.8205    0.0000 C   0  0
   25.4492  -11.8818    0.0000 C   0  0
   13.5481  -14.6302    0.0000 C   0  0
   13.5481  -16.0044    0.0000 C   0  0  1  0  0  0
   14.7382  -16.6915    0.0000 C   0  0
   15.9284  -16.0044    0.0000 C   0  0  1  0  0  0
   15.9284  -14.6302    0.0000 C   0  0  2  0  0  0
   14.7382  -13.9431    0.0000 C   0  0
   17.1184  -16.6915    0.0000 C   0  0  2  0  0  0
   18.3085  -16.0044    0.0000 C   0  0
   18.3085  -14.6302    0.0000 C   0  0  2  0  0  0
   17.1184  -13.9431    0.0000 C   0  0  2  0  0  0
   19.4987  -13.9431    0.0000 C   0  0  1  0  0  0
   19.4987  -12.5689    0.0000 C   0  0  2  0  0  0
   18.3085  -11.8818    0.0000 C   0  0
   17.1184  -12.5689    0.0000 C   0  0
   21.8788  -13.9431    0.0000 C   0  0
   21.8788  -12.5689    0.0000 C   0  0
   20.6887  -11.8818    0.0000 C   0  0  2  0  0  0
   20.6887  -10.5076    0.0000 C   0  0  1  0  0  0
   21.8788   -9.8205    0.0000 C   0  0
   23.0690  -10.5076    0.0000 C   0  0
   12.3581  -16.6915    0.0000 O   0  0
   15.9284  -13.2560    0.0000 C   0  0
   19.4987  -11.1947    0.0000 C   0  0
   19.4987   -9.8205    0.0000 C   0  0
   15.9284  -17.3786    0.0000 O   0  0
   25.4491   -9.1334    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 18  1  1
 19 20  1  0
 21 20  1  1
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  1
  9 26  1  1
 16 27  1  1
 22 28  1  6
 15 19  1  1
  8 29  1  6
 11 29  1  6
  1 24  1  6
  1 30  1  0
  2 30  1  0
M  END
> <Source_Id>
C15633

> <Synonyms>
5,6-24(S),25-Diepoxycholesterol
 (24S,25)-Epoxycholesterol alpha-epoxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-24(S),25-Diepoxycholesterol

> <Canonical_Smiles>
C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56C[C@@H](O)CC[C@]6(C)[C@H]4CC[C@]23C

> <MMDid>
11314

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910582D

 26 28  0  0  0  0            999 V2000
    5.5300  -12.3200    0.0000 C   0  0
    5.5300  -13.7200    0.0000 C   0  0
    6.7424  -14.4200    0.0000 C   0  0
    7.9549  -13.7200    0.0000 C   0  0
    7.9549  -12.3200    0.0000 C   0  0
    6.7424  -11.6200    0.0000 C   0  0
    9.1673  -14.4200    0.0000 C   0  0
   10.3797  -13.7200    0.0000 C   0  0
   10.3797  -12.3200    0.0000 C   0  0
    9.1673  -11.6200    0.0000 C   0  0
   11.5922  -11.6200    0.0000 C   0  0
   11.5922  -10.2200    0.0000 C   0  0
   12.8046  -12.3200    0.0000 C   0  0
   14.0170  -11.6200    0.0000 C   0  0
   14.0170  -10.2200    0.0000 C   0  0
   15.2294  -12.3200    0.0000 C   0  0
   16.4419  -11.6200    0.0000 C   0  0
   16.4419  -10.2200    0.0000 C   0  0
   15.2294   -9.5200    0.0000 C   0  0
   17.6543   -9.5200    0.0000 C   0  0
   17.6543   -8.1200    0.0000 O   0  0
   18.8667  -10.2200    0.0000 O   0  0
    6.0424  -10.4076    0.0000 C   0  0
    7.4424  -10.4076    0.0000 C   0  0
    6.0424  -15.6324    0.0000 C   0  0
    7.4424  -15.6324    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
  6 24  1  0
  3 25  1  0
  3 26  1  0
M  END
> <Source_Id>
C15634
DB02877

> <Synonyms>
Arotinoid acid
 TTNPB
 Ro 13-7410
TTNPB

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Arotinoid acid

> <Canonical_Smiles>
C\C(=C/c1ccc(cc1)C(=O)O)\c2ccc3c(c2)C(C)(C)CCC3(C)C

> <MMDid>
11315

> <Molecular_Formula>
C24H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.20893

$$$$

  SciTegic01210910582D

 36 39  0  0  0  0            999 V2000
   25.5707  -21.6727    0.0000 C   0  0
   24.4753  -22.6017    0.0000 C   0  0
   24.7378  -23.9715    0.0000 C   0  0
   26.0262  -24.4042    0.0000 C   0  0
   27.1135  -23.5449    0.0000 C   0  0
   26.8592  -22.1055    0.0000 C   0  0
   27.9464  -21.2462    0.0000 Cl  0  0
   23.1950  -22.0993    0.0000 Cl  0  0
   25.3083  -20.3029    0.0000 C   0  0
   26.2033  -19.2801    0.0000 N   0  0
   25.4993  -18.0700    0.0000 O   0  0
   24.1294  -18.3324    0.0000 C   0  0
   23.9666  -19.7230    0.0000 C   0  0
   22.7539  -20.4223    0.0000 C   0  0
   21.5457  -19.7240    0.0000 O   0  0
   23.1041  -17.3791    0.0000 C   0  0
   21.7787  -17.7864    0.0000 C   0  0
   23.4200  -16.0015    0.0000 C   0  0
   20.3514  -20.4131    0.0000 C   0  0
   19.1323  -19.7089    0.0000 C   0  0
   17.9197  -20.4086    0.0000 C   0  0
   17.9194  -21.8086    0.0000 C   0  0
   19.1385  -22.5129    0.0000 C   0  0
   20.3511  -21.8131    0.0000 C   0  0
   16.6861  -22.5203    0.0000 C   0  0
   15.4516  -21.8072    0.0000 C   0  0
   14.2436  -22.5043    0.0000 C   0  0
   13.0256  -21.8004    0.0000 C   0  0
   11.8129  -22.5000    0.0000 C   0  0
   11.8124  -23.9000    0.0000 C   0  0
   13.0304  -24.6038    0.0000 C   0  0
   14.2431  -23.9043    0.0000 C   0  0
   10.6149  -21.8075    0.0000 C   0  0
    9.4099  -22.5023    0.0000 O   0  0
   10.6157  -20.3813    0.0000 O   0  0
   19.1386  -23.9382    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  2  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  2  0
 23 36  1  0
M  END
> <Source_Id>
C15635

> <Synonyms>
GW 4064

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 4064

> <Canonical_Smiles>
CC(C)c1onc(c1COc2ccc(\C=C\c3cccc(c3)C(=O)O)c(Cl)c2)c4c(Cl)cccc4Cl

> <MMDid>
11316

> <Molecular_Formula>
C28H22Cl3NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.06144213

$$$$

  SciTegic01210910582D

 30 33  0  0  1  0            999 V2000
   18.9520  -20.1433    0.0000 C   0  0
   18.9520  -21.5174    0.0000 C   0  0  2  0  0  0
   20.1419  -22.2045    0.0000 C   0  0
   21.3320  -21.5174    0.0000 C   0  0  2  0  0  0
   21.3320  -20.1433    0.0000 C   0  0  2  0  0  0
   20.1419  -19.4563    0.0000 C   0  0
   22.5219  -22.2045    0.0000 C   0  0  2  0  0  0
   23.7119  -21.5174    0.0000 C   0  0  2  0  0  0
   23.7119  -20.1433    0.0000 C   0  0  2  0  0  0
   22.5219  -19.4563    0.0000 C   0  0  2  0  0  0
   24.9019  -19.4563    0.0000 C   0  0  1  0  0  0
   24.9020  -18.0822    0.0000 C   0  0  2  0  0  0
   23.7120  -17.3952    0.0000 C   0  0
   22.5219  -18.0822    0.0000 C   0  0
   26.0919  -17.3952    0.0000 C   0  0  1  0  0  0
   26.0919  -16.0211    0.0000 C   0  0  1  0  0  0
   27.2819  -18.0822    0.0000 C   0  0
   28.4719  -16.0212    0.0000 C   0  0
   27.2820  -15.3340    0.0000 C   0  0
   30.8520  -16.0212    0.0000 O   0  0
   29.6619  -15.3341    0.0000 C   0  0
   17.7620  -22.2045    0.0000 O   0  0
   24.8873  -22.1961    0.0000 O   0  0
   22.5219  -23.5786    0.0000 C   0  0
   24.9020  -16.7081    0.0000 C   0  0
   27.2819  -19.4563    0.0000 C   0  0
   24.9059  -15.3363    0.0000 C   0  0
   29.6619  -13.9599    0.0000 O   0  0
   21.3320  -18.7692    0.0000 C   0  0
   23.7529  -24.2892    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 12 15  1  0
 15 16  1  0
 15 17  1  1
 18 19  1  0
 16 19  1  0
 20 21  1  0
 18 21  1  0
  2 22  1  6
  8 23  1  6
  7 24  1  6
 12 25  1  1
 17 26  1  0
 11 26  1  1
 16 27  1  6
 21 28  2  0
  5 29  1  1
 24 30  1  0
M  END
> <Source_Id>
C15636

> <Synonyms>
6-Ethylchenodeoxycholic acid
 6-ECDCA
 6-Ethyl-CDCA
 6alpha-Ethyl-chenodeoxycholic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Ethylchenodeoxycholic acid

> <Canonical_Smiles>
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14

> <MMDid>
11317

> <Molecular_Formula>
C26H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.32396

$$$$

  SciTegic01210910582D

 25 28  0  0  1  0            999 V2000
    6.6500  -12.7400    0.0000 C   0  0
    6.6500  -14.1400    0.0000 C   0  0  1  0  0  0
    7.8624  -14.8400    0.0000 C   0  0
    9.0749  -14.1400    0.0000 C   0  0
    9.0749  -12.7400    0.0000 C   0  0  2  0  0  0
    7.8624  -12.0400    0.0000 C   0  0
   10.2873  -14.8400    0.0000 C   0  0
   11.4997  -14.1400    0.0000 C   0  0
   11.4997  -12.7400    0.0000 C   0  0  2  0  0  0
   10.2873  -12.0400    0.0000 C   0  0  2  0  0  0
   12.7122  -12.0400    0.0000 C   0  0  1  0  0  0
   12.7122  -10.6400    0.0000 C   0  0  2  0  0  0
   11.4997   -9.9400    0.0000 C   0  0
   10.2873  -10.6400    0.0000 C   0  0
   13.9246   -9.9400    0.0000 C   0  0  1  0  0  0
   13.9246   -8.5400    0.0000 C   0  0
   15.1370  -10.6400    0.0000 C   0  0  1  0  0  0
   15.1370   -7.8400    0.0000 C   0  0
    5.4376  -14.8400    0.0000 O   0  0
    9.0749  -11.3400    0.0000 C   0  0
   12.7122   -9.2400    0.0000 C   0  0
   15.1370  -12.0400    0.0000 C   0  0
   12.7122   -7.8400    0.0000 O   0  0
   16.1269   -9.6501    0.0000 C   0  0
   17.1169   -8.6601    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 12 15  1  0
 15 17  1  0
 16 18  1  0
  2 19  1  1
  5 20  1  1
 12 21  1  1
 17 22  1  0
 11 22  1  1
 15 16  1  1
 16 23  2  0
 17 24  1  6
 24 25  3  0
M  END
> <Source_Id>
C15637

> <Synonyms>
Pregnenolone carbonitrile
 3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile
 Pregnenolone-16alpha-carbonitrile
 PCN

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pregnenolone carbonitrile

> <Canonical_Smiles>
CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C#N

> <MMDid>
11318

> <Molecular_Formula>
C22H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.235479

$$$$

  SciTegic01210910582D

 20 23  0  0  1  0            999 V2000
   23.9854  -18.7203    0.0000 C   0  0
   23.9854  -20.0833    0.0000 C   0  0  2  0  0  0
   25.1658  -20.7649    0.0000 C   0  0
   26.3463  -20.0833    0.0000 C   0  0  1  0  0  0
   26.3463  -18.7203    0.0000 C   0  0  2  0  0  0
   25.1658  -18.0388    0.0000 C   0  0
   27.5268  -20.7649    0.0000 C   0  0
   28.7072  -20.0833    0.0000 C   0  0
   28.7072  -18.7203    0.0000 C   0  0  2  0  0  0
   27.5268  -18.0388    0.0000 C   0  0  2  0  0  0
   29.8877  -18.0388    0.0000 C   0  0  1  0  0  0
   29.8877  -16.6757    0.0000 C   0  0  2  0  0  0
   28.7072  -15.9942    0.0000 C   0  0
   27.5268  -16.6757    0.0000 C   0  0
   32.2485  -18.0388    0.0000 C   0  0
   32.2485  -16.6757    0.0000 C   0  0
   31.0681  -15.9942    0.0000 C   0  0
   26.3463  -17.3574    0.0000 C   0  0
   29.8877  -15.3126    0.0000 C   0  0
   22.7887  -20.7745    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  5 18  1  1
 12 19  1  1
 11 15  1  1
  2 20  1  6
M  END
> <Source_Id>
C15638

> <Synonyms>
5alpha-Androstan-3alpha-ol
 Androstanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Androstan-3alpha-ol

> <Canonical_Smiles>
C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC2

> <MMDid>
11319

> <Molecular_Formula>
C19H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.245315

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   19.0244  -26.7418    0.0000 C   0  0
   19.0244  -25.4073    0.0000 C   0  0
   20.1800  -27.4090    0.0000 C   0  0
   21.3357  -26.7418    0.0000 C   0  0
   21.3357  -25.4073    0.0000 N   0  0
   20.1800  -24.7401    0.0000 C   0  0
   20.1800  -28.7434    0.0000 C   0  0
   21.3357  -29.4106    0.0000 C   0  0
   22.4913  -28.7434    0.0000 C   0  0
   22.4913  -27.4090    0.0000 C   0  0
   23.6470  -25.4073    0.0000 C   0  0
   22.4913  -24.7401    0.0000 O   0  0
   25.9583  -25.4073    0.0000 C   0  0
   24.8027  -24.7401    0.0000 C   0  0
   27.1139  -24.7401    0.0000 C   0  0
   27.1139  -23.4057    0.0000 C   0  0
   25.9583  -22.7385    0.0000 C   0  0
   24.8027  -23.4057    0.0000 C   0  0
   25.9583  -21.4041    0.0000 Cl  0  0
   28.2931  -22.7245    0.0000 Cl  0  0
   23.6347  -29.4037    0.0000 Cl  0  0
   17.7552  -24.9950    0.0000 N   0  0
   16.9709  -26.0746    0.0000 C   0  0
   17.7552  -27.1541    0.0000 N   0  0
   16.9708  -23.9155    0.0000 C   0  0
   15.7017  -24.3279    0.0000 C   0  0
   15.7018  -25.6623    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  2  6  1  0
  3  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  4  2  0
 11 12  1  0
  5 12  1  0
 13 14  1  0
 11 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  2  0
 17 19  1  0
 16 20  1  0
  9 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  0
  1 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  1  0
M  END
> <Source_Id>
C15639

> <Synonyms>
CITCO
 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CITCO

> <Canonical_Smiles>
Clc1ccc(cc1)c2nc3sccn3c2\C=N\OCc4ccc(Cl)c(Cl)c4

> <MMDid>
11320

> <Molecular_Formula>
C19H12Cl3N3OS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.97666613

$$$$

  SciTegic01210910582D

 27 30  0  0  0  0            999 V2000
   21.3500  -17.7100    0.0000 C   0  0
   21.3500  -19.1100    0.0000 C   0  0
   22.5400  -19.8100    0.0000 C   0  0
   23.8000  -19.1100    0.0000 C   0  0
   23.8000  -17.7100    0.0000 C   0  0
   22.5400  -17.0100    0.0000 C   0  0
   24.9900  -19.8100    0.0000 C   0  0
   26.2500  -19.1100    0.0000 C   0  0
   26.2500  -17.7100    0.0000 C   0  0
   24.9900  -17.0100    0.0000 C   0  0
   27.4400  -19.8100    0.0000 C   0  0
   21.8400  -15.8200    0.0000 C   0  0
   23.2400  -15.8200    0.0000 C   0  0
   21.8400  -21.0700    0.0000 C   0  0
   23.2400  -21.0700    0.0000 C   0  0
   27.4400  -17.0100    0.0000 C   0  0
   28.6603  -17.7672    0.0000 C   0  0
   28.4200  -16.0300    0.0000 C   0  0
   26.6000  -15.8900    0.0000 C   0  0
   28.6562  -19.2388    0.0000 C   0  0
   29.8829  -19.9315    0.0000 C   0  0
   31.1137  -19.1525    0.0000 C   0  0
   31.0443  -17.7472    0.0000 C   0  0
   29.8176  -17.0545    0.0000 N   0  0
   32.2740  -19.7717    0.0000 C   0  0
   32.2699  -21.2433    0.0000 O   0  0
   33.4278  -19.1289    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
  6 12  1  0
  6 13  1  0
  3 14  1  0
  3 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 18  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Source_Id>
C15640
DB01941

> <Synonyms>
LG 100268
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
LG 100268

> <Canonical_Smiles>
Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(C)(C)CCC2(C)C

> <MMDid>
11321

> <Molecular_Formula>
C24H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.219829

$$$$

  SciTegic01210910582D

 40 42  0  0  0  0            999 V2000
   15.8746  -16.7133    0.0000 C   0  0
   17.0631  -17.5523    0.0000 S   0  0
   18.1818  -16.6434    0.0000 C   0  0
   17.6924  -15.3150    0.0000 N   0  0
   16.2941  -15.3849    0.0000 N   0  0
   14.6860  -17.4824    0.0000 C   0  0
   15.4551  -18.6010    0.0000 F   0  0
   13.4276  -16.8531    0.0000 F   0  0
   19.3703  -17.3425    0.0000 N   0  0
   20.6288  -16.6434    0.0000 C   0  0
   21.8173  -17.3425    0.0000 C   0  0
   20.6288  -15.2451    0.0000 O   0  0
   23.0758  -16.6434    0.0000 C   0  0
   24.2643  -17.4124    0.0000 C   0  0
   21.8173  -18.7408    0.0000 C   0  0
   21.8173  -20.1391    0.0000 N   0  0
   24.2643  -18.8107    0.0000 C   0  0
   25.4529  -19.5099    0.0000 C   0  0
   26.7114  -18.8107    0.0000 C   0  0
   26.7114  -17.4124    0.0000 C   0  0
   25.4529  -16.7133    0.0000 C   0  0
   27.8999  -16.6434    0.0000 O   0  0
   27.8999  -19.5099    0.0000 O   0  0
   29.0885  -17.3425    0.0000 C   0  0
   29.0885  -18.8107    0.0000 C   0  0
   30.2770  -19.5099    0.0000 C   0  0
   31.4656  -21.6073    0.0000 C   0  0
   32.6541  -20.9082    0.0000 C   0  0
   32.6541  -19.5099    0.0000 C   0  0
   31.3957  -18.8107    0.0000 C   0  0
   30.2770  -20.9082    0.0000 C   0  0
   31.3957  -17.4124    0.0000 C   0  0
   33.8427  -21.6073    0.0000 C   0  0
   33.8427  -23.0056    0.0000 F   0  0
   34.5418  -20.4188    0.0000 F   0  0
   35.2410  -21.9569    0.0000 F   0  0
   30.6965  -16.2015    0.0000 F   0  0
   32.0948  -16.2015    0.0000 F   0  0
   32.7940  -17.4124    0.0000 F   0  0
   13.6973  -18.4711    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 14 21  2  0
 20 22  1  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 26 31  2  0
 27 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 32 37  1  0
 32 38  1  0
 32 39  1  0
  6 40  1  0
M  END
> <Source_Id>
C15641

> <Synonyms>
XCT 790

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
XCT 790

> <Canonical_Smiles>
COc1cc(\C=C(/C#N)\C(=O)Nc2nnc(s2)C(F)(F)F)ccc1OCc3ccc(cc3C(F)(F)F)C(F)(F)F

> <MMDid>
11322

> <Molecular_Formula>
C23H13F9N4O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.0564658

$$$$

  SciTegic01210910582D

 21 22  0  0  0  0            999 V2000
   18.2626  -20.1421    0.0000 C   0  0
   18.2626  -21.5460    0.0000 C   0  0
   19.4784  -22.2480    0.0000 C   0  0
   20.6944  -21.5460    0.0000 C   0  0
   20.6944  -20.1421    0.0000 C   0  0
   19.4784  -19.4401    0.0000 C   0  0
   23.1261  -20.1421    0.0000 N   0  0
   21.9102  -19.4401    0.0000 C   0  0
   21.9102  -18.0361    0.0000 O   0  0
   17.0468  -22.2480    0.0000 O   0  0
   24.3271  -19.4485    0.0000 N   0  0
   25.5187  -20.1365    0.0000 C   0  0
   26.7129  -19.4470    0.0000 C   0  0
   27.9288  -20.1490    0.0000 C   0  0
   29.1447  -19.4470    0.0000 C   0  0
   29.1447  -18.0430    0.0000 C   0  0
   27.9288  -17.3410    0.0000 C   0  0
   26.7129  -18.0430    0.0000 C   0  0
   30.3625  -17.3398    0.0000 C   0  0
   31.5565  -18.0293    0.0000 C   0  0
   30.3626  -15.9303    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  5  8  1  0
  8  9  2  0
  2 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C15642

> <Synonyms>
GSK 4716

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GSK 4716

> <Canonical_Smiles>
CC(C)c1ccc(\C=N\NC(=O)c2ccc(O)cc2)cc1

> <MMDid>
11323

> <Molecular_Formula>
C17H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.136828

$$$$

  SciTegic01210910582D

 28 31  0  0  1  0            999 V2000
   15.4700  -16.9400    0.0000 C   0  0
   15.4700  -18.3400    0.0000 C   0  0
   16.6824  -19.0400    0.0000 C   0  0
   17.8949  -18.3400    0.0000 C   0  0
   17.8949  -16.9400    0.0000 C   0  0  2  0  0  0
   16.6824  -16.2400    0.0000 C   0  0
   19.1073  -19.0400    0.0000 C   0  0
   20.3197  -18.3400    0.0000 C   0  0
   20.3197  -16.9400    0.0000 C   0  0  2  0  0  0
   19.1073  -16.2400    0.0000 C   0  0  2  0  0  0
   21.5322  -16.2400    0.0000 C   0  0  1  0  0  0
   21.5322  -14.8400    0.0000 C   0  0  2  0  0  0
   20.3197  -14.1400    0.0000 C   0  0
   19.1073  -14.8400    0.0000 C   0  0  2  0  0  0
   23.9570  -16.2400    0.0000 C   0  0
   23.9570  -14.8400    0.0000 C   0  0  2  0  0  0
   22.7446  -14.1400    0.0000 C   0  0  2  0  0  0
   22.7446  -12.2500    0.0000 C   0  0
   23.9611  -11.5477    0.0000 C   0  0
   21.5362  -11.5523    0.0000 O   0  0
   25.1586  -12.2392    0.0000 O   0  0
   23.7511  -13.1577    0.0000 O   0  0
   25.1566  -14.1473    0.0000 C   0  0
   19.1073  -17.6400    0.0000 F   0  0
   14.2576  -19.0400    0.0000 O   0  0
   21.5322  -13.4400    0.0000 C   0  0
   17.8949  -15.5400    0.0000 C   0  0
   18.1174  -13.8501    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 17 22  1  6
 16 23  1  6
 10 24  1  6
  2 25  2  0
 11 15  1  1
 12 26  1  1
  5 27  1  1
 14 28  1  1
M  END
> <Source_Id>
C15643
DB01234

> <Synonyms>
Dexamethasone
Dexamethasone

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Dexamethasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
11324

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910582D

 28 31  0  0  0  0            999 V2000
   16.7400  -13.0169    0.0000 C   0  0
   16.7400  -14.3839    0.0000 C   0  0
   17.9238  -15.0675    0.0000 C   0  0
   19.1078  -14.3839    0.0000 C   0  0
   19.1078  -13.0169    0.0000 C   0  0
   17.9238  -12.3333    0.0000 C   0  0
   20.2917  -15.0675    0.0000 C   0  0
   21.4756  -14.3839    0.0000 C   0  0
   21.4756  -13.0169    0.0000 C   0  0
   20.2917  -12.3333    0.0000 C   0  0
   17.2403  -11.1494    0.0000 C   0  0
   18.6074  -11.1494    0.0000 C   0  0
   17.2403  -16.2514    0.0000 C   0  0
   18.6074  -16.2514    0.0000 C   0  0
   22.6838  -15.0813    0.0000 C   0  0
   22.6839  -16.4500    0.0000 C   0  0
   23.8963  -17.1499    0.0000 C   0  0
   25.1087  -16.4499    0.0000 C   0  0
   25.1087  -15.0812    0.0000 C   0  0
   23.8962  -14.3813    0.0000 C   0  0
   26.1490  -14.1444    0.0000 O   0  0
   25.5796  -12.8655    0.0000 C   0  0
   24.1872  -13.0119    0.0000 C   0  0
   26.2526  -11.6691    0.0000 C   0  0
   27.6526  -11.6721    0.0000 C   0  0
   28.3552  -10.4612    0.0000 C   0  0
   29.7496  -10.4641    0.0000 O   0  0
   27.6429   -9.2217    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  3 13  1  0
  3 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 20 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source_Id>
C15644

> <Synonyms>
GW 0791

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GW 0791

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(ccc12)C3CCCc4oc(\C=C\C(=O)O)cc34

> <MMDid>
11325

> <Molecular_Formula>
C25H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.219495

$$$$

  SciTegic01210910582D

 18 19  0  0  0  0            999 V2000
   14.4200  -14.1400    0.0000 C   0  0
   13.4400  -16.1700    0.0000 C   0  0
   16.8000  -15.4000    0.0000 C   0  0
   19.2500  -16.3100    0.0000 C   0  0
   13.4400  -17.5700    0.0000 Cl  0  0
   12.1100  -15.8200    0.0000 Cl  0  0
   14.0700  -12.8100    0.0000 Cl  0  0
   13.0900  -13.7900    0.0000 Cl  0  0
   20.2300  -17.2900    0.0000 C   0  0
   17.1500  -16.7300    0.0000 Cl  0  0
   17.2200  -12.8800    0.0000 C   0  0
   20.3000  -14.0000    0.0000 C   0  0
   21.0000  -12.8100    0.0000 C   0  0
   18.4800  -12.1800    0.0000 Cl  0  0
   16.1700  -10.1500    0.0000 C   0  0
   21.2800  -14.9800    0.0000 C   0  0
   17.2900   -9.5200    0.0000 Cl  0  0
   15.1200   -9.8000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  2  0
  3 10  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  0
 12  4  1  0
  1 11  1  0
  3 15  1  0
M  END
> <Source_Id>
C15648

> <Synonyms>
Octachlorocamphene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Octachlorocamphene

> <Canonical_Smiles>
CC1(C)C(=C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl

> <MMDid>
11326

> <Molecular_Formula>
C10H8Cl8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
8

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.81342168

$$$$

  SciTegic01210910582D

 37 40  0  0  0  0            999 V2000
    9.7300  -20.5100    0.0000 C   0  0
    9.7300  -21.9100    0.0000 C   0  0
   10.9424  -22.6100    0.0000 C   0  0
   12.1549  -21.9100    0.0000 C   0  0
   12.1549  -20.5100    0.0000 C   0  0
   10.9424  -19.8100    0.0000 C   0  0
   13.3860  -19.7990    0.0000 C   0  0
   14.5912  -20.4947    0.0000 C   0  0
   15.8035  -19.7946    0.0000 C   0  0
   15.8035  -18.3946    0.0000 C   0  0
   14.5983  -17.6989    0.0000 C   0  0
   13.3859  -18.3990    0.0000 C   0  0
   17.0214  -17.6912    0.0000 C   0  0
   18.2334  -18.3907    0.0000 N   0  0
   19.4123  -17.7098    0.0000 C   0  0
   20.6081  -18.4002    0.0000 C   0  0
   18.2340  -19.8096    0.0000 C   0  0
   16.9965  -20.5252    0.0000 C   0  0
   16.9975  -21.9252    0.0000 C   0  0
   18.2104  -22.6244    0.0000 C   0  0
   19.4479  -21.9087    0.0000 C   0  0
   19.4469  -20.5087    0.0000 C   0  0
   20.6083  -19.8097    0.0000 C   0  0
   21.8208  -20.5095    0.0000 C   0  0
   23.0331  -19.8093    0.0000 C   0  0
   23.0329  -18.3998    0.0000 C   0  0
   21.8204  -17.7000    0.0000 C   0  0
   20.6704  -22.6135    0.0000 C   0  0
   19.4122  -16.3102    0.0000 O   0  0
   21.8685  -21.9206    0.0000 C   0  0
   23.0554  -22.6048    0.0000 C   0  0
   24.2460  -21.9162    0.0000 O   0  0
   23.0565  -24.0097    0.0000 O   0  0
   25.4367  -22.6026    0.0000 C   0  0
    8.5176  -22.6100    0.0000 N   0  0
    7.3221  -21.9196    0.0000 C   0  0
    8.5175  -24.0098    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16 27  1  0
 21 28  1  0
 15 29  2  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
  2 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <Source_Id>
C15649

> <Synonyms>
Fexaramine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fexaramine

> <Canonical_Smiles>
COC(=O)\C=C\c1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4

> <MMDid>
11327

> <Molecular_Formula>
C32H36N2O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.272593

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   19.7357  -38.0049    0.0000 O   0  0
   20.9477  -38.7046    0.0000 C   0  0
   22.1597  -38.0049    0.0000 C   0  0
   23.3717  -38.7046    0.0000 C   0  0
   24.5836  -38.0049    0.0000 C   0  0
   25.7956  -38.7046    0.0000 C   0  0
   27.0076  -38.0049    0.0000 S   0  0
   22.1597  -36.6056    0.0000 O   0  0
   23.3717  -40.1041    0.0000 O   0  0
   28.2237  -38.7069    0.0000 C   0  0
   18.3357  -38.0049    0.0000 P   0  0
   18.3357  -36.6049    0.0000 O   0  0
   16.9357  -38.0049    0.0000 O   0  0
   18.3357  -39.4048    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  2  0
  4  9  2  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C15650
CPD-8999
CPD-84

> <Synonyms>
2,3-Diketo-5-methylthiopentyl-1-phosphate
 5-(Methylthio)-2,3-dioxopentyl phosphate
5-(methylthio)-2,3-dioxopentyl phosphate
2,3-diketo-5-methylthio-1-phosphopentane

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Diketo-5-methylthiopentyl-1-phosphate

> <Canonical_Smiles>
CSCCC(=O)C(=O)COP(=O)(O)O

> <MMDid>
11328

> <Molecular_Formula>
C6H11O6PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.001398

$$$$

  SciTegic01210910582D

 14 13  0  0  0  0            999 V2000
   23.8659  -39.1252    0.0000 O   0  0
   25.0779  -39.8250    0.0000 C   0  0
   26.2899  -39.1252    0.0000 C   0  0
   27.5019  -39.8250    0.0000 C   0  0
   28.7139  -39.1252    0.0000 C   0  0
   29.9259  -39.8250    0.0000 C   0  0
   31.1379  -39.1252    0.0000 S   0  0
   26.2899  -37.7259    0.0000 O   0  0
   27.5019  -41.2245    0.0000 O   0  0
   32.3540  -39.8273    0.0000 C   0  0
   22.4659  -39.1252    0.0000 P   0  0
   22.4659  -37.7252    0.0000 O   0  0
   21.0659  -39.1252    0.0000 O   0  0
   22.4659  -40.5252    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  2  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
C15651

> <Synonyms>
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate
 2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate

> <Canonical_Smiles>
CSCCC(=O)\C(=C\OP(=O)(O)O)\O

> <MMDid>
11329

> <Molecular_Formula>
C6H11O6PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.001398

$$$$

  SciTegic01210910582D

 42 45  0  0  1  0            999 V2000
   28.7291  -17.6612    0.0000 C   0  0  1  0  0  0
   30.1317  -17.6612    0.0000 C   0  0  2  0  0  0
   30.5524  -16.3288    0.0000 C   0  0  1  0  0  0
   29.4304  -15.4872    0.0000 O   0  0
   28.3084  -16.3288    0.0000 C   0  0  2  0  0  0
   27.0461  -15.6275    0.0000 C   0  0
   33.0069  -17.7313    0.0000 C   0  0  2  0  0  0
   33.0069  -16.3288    0.0000 C   0  0  1  0  0  0
   31.8147  -15.6275    0.0000 O   0  0
   30.8329  -18.8534    0.0000 O   0  0
   34.1991  -18.4326    0.0000 C   0  0  1  0  0  0
   35.3913  -17.7313    0.0000 C   0  0
   35.3913  -16.3288    0.0000 C   0  0  1  0  0  0
   34.1991  -15.6275    0.0000 C   0  0  1  0  0  0
   36.6536  -15.6275    0.0000 N   0  0
   36.6536  -14.2249    0.0000 O   0  0
   35.3913  -13.5236    0.0000 C   0  0  2  0  0  0
   34.1991  -14.2249    0.0000 O   0  0
   37.8457  -13.5236    0.0000 C   0  0  1  0  0  0
   37.8457  -12.1211    0.0000 C   0  0  2  0  0  0
   36.6536  -11.4199    0.0000 C   0  0  1  0  0  0
   35.3913  -12.1211    0.0000 C   0  0  1  0  0  0
   34.1991  -19.8352    0.0000 N   0  0
   39.0378  -14.2249    0.0000 C   0  0
   36.6536  -10.0173    0.0000 O   0  0
   31.8147  -18.4326    0.0000 O   0  0
   34.1991  -11.4199    0.0000 N   0  0
   39.0378  -11.4199    0.0000 O   0  0
   28.0279  -18.8534    0.0000 O   0  0
   26.6253  -18.8534    0.0000 C   0  0  1  0  0  0
   25.9241  -17.6612    0.0000 O   0  0
   24.5215  -17.6612    0.0000 C   0  0  1  0  0  0
   23.8202  -18.8534    0.0000 C   0  0  2  0  0  0
   24.5215  -20.1156    0.0000 C   0  0  1  0  0  0
   25.9241  -20.1156    0.0000 C   0  0  1  0  0  0
   26.6253  -21.3078    0.0000 N   0  0
   22.4177  -18.8534    0.0000 O   0  0
   23.8202  -16.4690    0.0000 C   0  0
   23.8202  -21.3078    0.0000 O   0  0
   22.4177  -16.4690    0.0000 N   0  0
   27.0461  -14.2249    0.0000 O   0  0
   40.2331  -13.5408    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  1
  7  8  1  0
  8  9  1  1
  3  9  1  1
  2 10  1  6
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 13 15  1  1
 16 17  1  0
 17 18  1  6
 14 18  1  6
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 11 23  1  1
 19 24  1  1
 21 25  1  1
  7 26  1  6
 22 27  1  6
 20 28  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
  1 29  1  6
 35 36  1  6
 33 37  1  6
 32 38  1  1
 34 39  1  1
 38 40  1  0
  6 41  1  0
 24 42  1  0
M  END
> <Source_Id>
C15652

> <Synonyms>
Neomycin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Neomycin C

> <Canonical_Smiles>
NC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
11330

> <Molecular_Formula>
C23H46N6O13

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.312289

$$$$

  SciTegic01210910582D

 43 45  0  0  1  0            999 V2000
   28.4841  -19.8624    0.0000 N   0  0
   27.2707  -19.1567    0.0000 C   0  0
   26.0575  -19.8566    0.0000 C   0  0  2  0  0  0
   24.8441  -19.1509    0.0000 C   0  0  2  0  0  0
   26.0516  -21.2566    0.0000 O   0  0
   24.8500  -17.7450    0.0000 C   0  0
   23.6309  -19.8450    0.0000 N   0  0
   26.0632  -17.0393    0.0000 C   0  0
   22.4292  -19.1450    0.0000 C   0  0
   27.2766  -16.3393    0.0000 C   0  0
   24.8441  -16.3510    0.0000 C   0  0
   21.2160  -19.8333    0.0000 C   0  0  1  0  0  0
   22.4292  -17.7393    0.0000 O   0  0
   27.2707  -14.9336    0.0000 C   0  0
   24.8384  -14.9451    0.0000 C   0  0
   20.0028  -19.1333    0.0000 N   0  0
   21.2101  -21.2333    0.0000 C   0  0
   26.0458  -14.2336    0.0000 C   0  0
   18.7894  -19.8275    0.0000 C   0  0
   22.4234  -21.9449    0.0000 C   0  0
   17.5819  -19.1333    0.0000 O   0  0
   18.7894  -21.2273    0.0000 O   0  0
   22.4234  -23.3449    0.0000 N   0  0
   23.6366  -21.2507    0.0000 O   0  0
   27.2736  -17.7802    0.0000 O   0  0
   28.6277  -21.2732    0.0000 C   0  0
   30.0139  -21.5725    0.0000 C   0  0
   30.7270  -20.3467    0.0000 C   0  0
   29.7815  -19.2898    0.0000 C   0  0  1  0  0  0
   30.0687  -17.9568    0.0000 C   0  0
   31.4193  -17.5215    0.0000 N   0  0
   29.0644  -17.0479    0.0000 O   0  0
   32.4526  -18.4562    0.0000 C   0  0
   33.4425  -17.4663    0.0000 C   0  0
   31.4626  -19.4462    0.0000 C   0  0
   33.4681  -19.4718    0.0000 C   0  0
   16.3700  -19.8311    0.0000 C   0  0
   15.1569  -19.1288    0.0000 C   0  0
   15.1582  -17.7104    0.0000 C   0  0
   13.9464  -17.0093    0.0000 C   0  0
   12.7333  -17.7082    0.0000 C   0  0
   12.7321  -19.1266    0.0000 C   0  0
   13.9439  -19.8277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  1  1
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  6
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  2  0
 15 18  2  0
  2 25  2  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 29  1  0
 29 30  1  6
 30 31  1  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 21 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
M  END
> <Source_Id>
C15654

> <Synonyms>
Kni 102

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kni 102

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3

> <MMDid>
11331

> <Molecular_Formula>
C31H41N5O7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.3006

$$$$

  SciTegic01210910582D

 46 49  0  0  1  0            999 V2000
   28.5101  -20.1817    0.0000 N   0  0
   27.2986  -19.4771    0.0000 C   0  0
   26.0873  -20.1759    0.0000 C   0  0  2  0  0  0
   24.8757  -19.4713    0.0000 C   0  0  2  0  0  0
   26.0814  -21.5738    0.0000 O   0  0
   24.8816  -18.0676    0.0000 C   0  0
   23.6644  -20.1644    0.0000 N   0  0
   26.0930  -17.3630    0.0000 C   0  0
   22.4646  -19.4654    0.0000 C   0  0
   27.3045  -16.6641    0.0000 C   0  0
   24.8757  -16.6758    0.0000 C   0  0
   21.2532  -20.1527    0.0000 C   0  0  1  0  0  0
   22.4646  -18.0619    0.0000 O   0  0
   27.2986  -15.2605    0.0000 C   0  0
   24.8700  -15.2720    0.0000 C   0  0
   20.0419  -19.4538    0.0000 N   0  0
   21.2474  -21.5505    0.0000 C   0  0
   26.0756  -14.5616    0.0000 C   0  0
   18.8304  -20.1469    0.0000 C   0  0
   22.4588  -22.2610    0.0000 S   0  0
   17.6248  -19.4538    0.0000 C   0  0
   18.8304  -21.5445    0.0000 O   0  0
   22.4588  -23.6589    0.0000 C   0  0
   27.3015  -18.1027    0.0000 O   0  0
   28.6535  -21.5904    0.0000 C   0  0
   30.0376  -21.8892    0.0000 S   0  0
   30.7496  -20.6653    0.0000 C   0  0
   29.8055  -19.6100    0.0000 C   0  0  1  0  0  0
   30.0923  -18.2791    0.0000 C   0  0
   31.4408  -17.8444    0.0000 N   0  0
   29.0895  -17.3716    0.0000 O   0  0
   32.4725  -18.7777    0.0000 C   0  0
   33.4609  -17.7893    0.0000 C   0  0
   31.4840  -19.7662    0.0000 C   0  0
   33.4864  -19.7917    0.0000 C   0  0
   16.4147  -20.1505    0.0000 O   0  0
   15.2035  -19.4493    0.0000 C   0  0
   15.2048  -18.0331    0.0000 C   0  0
   13.9949  -17.3330    0.0000 C   0  0
   12.7836  -18.0309    0.0000 C   0  0
   12.7824  -19.4471    0.0000 C   0  0
   13.9924  -20.1471    0.0000 C   0  0
   11.5694  -20.1460    0.0000 C   0  0
   11.5681  -21.5460    0.0000 N   0  0
   12.7781  -22.2460    0.0000 C   0  0
   13.9912  -21.5471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  1  1
  4  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  6
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 15 18  2  0
  2 24  2  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 28  1  0
 28 29  1  6
 29 30  1  0
 29 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 21 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 37 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 42 46  1  0
M  END
> <Source_Id>
C15655

> <Synonyms>
Kynostatin 272
 KNI-272

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kynostatin 272

> <Canonical_Smiles>
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C

> <MMDid>
11332

> <Molecular_Formula>
C33H41N5O6S2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.249827

$$$$

  SciTegic01210910582D

 44 47  0  0  1  0            999 V2000
   16.9891  -19.8485    0.0000 C   0  0
   18.2518  -19.1470    0.0000 O   0  0
   19.4443  -19.8485    0.0000 C   0  0
   20.6368  -19.1470    0.0000 C   0  0
   21.8995  -19.8485    0.0000 N   0  0
   23.0921  -19.1470    0.0000 C   0  0  2  0  0  0
   24.2846  -19.8485    0.0000 C   0  0  1  0  0  0
   25.5473  -19.1470    0.0000 C   0  0
   26.7398  -19.8485    0.0000 N   0  0
   20.6368  -17.7440    0.0000 O   0  0
   23.0921  -17.7440    0.0000 C   0  0
   24.2846  -17.0425    0.0000 C   0  0
   24.2846  -21.2515    0.0000 O   0  0
   26.7398  -21.2515    0.0000 C   0  0
   27.9324  -21.9530    0.0000 C   0  0
   29.1950  -21.2515    0.0000 C   0  0  2  0  0  0
   29.1950  -19.8485    0.0000 C   0  0
   27.9324  -19.1470    0.0000 C   0  0  1  0  0  0
   30.3876  -21.9530    0.0000 S   0  0
   31.5801  -21.2515    0.0000 C   0  0
   27.9324  -17.7440    0.0000 C   0  0
   25.5473  -16.3410    0.0000 C   0  0
   25.5473  -14.9380    0.0000 C   0  0
   24.3547  -14.2366    0.0000 C   0  0
   23.1622  -14.9380    0.0000 C   0  0
   23.1622  -16.3410    0.0000 C   0  0
   29.1249  -17.0425    0.0000 N   0  0
   26.7398  -17.0425    0.0000 O   0  0
   30.3174  -17.7440    0.0000 C   0  0
   31.5100  -17.0425    0.0000 C   0  0
   30.3174  -19.1470    0.0000 C   0  0
   31.5801  -18.4455    0.0000 C   0  0
   32.8025  -21.9439    0.0000 C   0  0
   34.0092  -21.2340    0.0000 C   0  0
   33.9977  -19.8341    0.0000 N   0  0
   32.7752  -19.1416    0.0000 C   0  0
   31.5685  -19.8515    0.0000 C   0  0
   15.8175  -19.1465    0.0000 C   0  0
   14.5939  -19.8268    0.0000 C   0  0
   14.5712  -21.2266    0.0000 C   0  0
   15.7427  -21.9285    0.0000 C   0  0
   16.9664  -21.2483    0.0000 C   0  0
   15.8398  -17.7801    0.0000 C   0  0
   18.1613  -21.9645    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  2  0
  6 11  1  1
 11 12  1  0
  7 13  1  1
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 18  1  0
 16 19  1  6
 19 20  1  0
 18 21  1  6
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 21 27  1  0
 21 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 20 37  2  0
  1 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
  1 42  1  0
 38 43  1  0
 42 44  1  0
M  END
> <Source_Id>
C15657

> <Synonyms>
BILA 2185BS

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BILA 2185BS

> <Canonical_Smiles>
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)Sc4ccncc4

> <MMDid>
11333

> <Molecular_Formula>
C35H46N4O4S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.323977

$$$$

  SciTegic01210910582D

 23 24  0  0  1  0            999 V2000
   22.9600  -17.4300    0.0000 C   0  0  2  0  0  0
   24.1500  -16.7300    0.0000 C   0  0  2  0  0  0
   22.9600  -18.7600    0.0000 C   0  0  2  0  0  0
   21.9800  -16.3800    0.0000 N   0  0
   25.3400  -17.4300    0.0000 C   0  0  1  0  0  0
   24.1500  -15.4000    0.0000 O   0  0
   24.1500  -19.4600    0.0000 O   0  0
   25.3400  -18.7600    0.0000 C   0  0  2  0  0  0
   26.4600  -16.7300    0.0000 O   0  0
   26.4600  -19.4600    0.0000 C   0  0
   27.5100  -18.5500    0.0000 O   0  0
   20.5800  -21.5600    0.0000 C   0  0  1  0  0  0
   21.8400  -20.8600    0.0000 C   0  0  1  0  0  0
   20.5800  -23.0300    0.0000 C   0  0  1  0  0  0
   19.3900  -20.8600    0.0000 O   0  0
   23.0300  -21.5600    0.0000 C   0  0  2  0  0  0
   21.8400  -23.7300    0.0000 C   0  0  1  0  0  0
   19.3900  -23.6600    0.0000 O   0  0
   23.0300  -23.0300    0.0000 C   0  0  1  0  0  0
   24.2200  -20.8600    0.0000 O   0  0
   21.7700  -25.1300    0.0000 O   0  0
   24.2200  -23.6600    0.0000 O   0  0
   21.8572  -19.4601    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  5  8  1  0
  5  9  1  6
  8 10  1  1
 10 11  1  0
  7  8  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
 13 16  1  0
 14 17  1  0
 14 18  1  1
 16 19  1  0
 16 20  1  1
 17 21  1  1
 19 22  1  6
 17 19  1  0
 13 23  1  6
  3 23  1  6
M  END
> <Source_Id>
C15658

> <Synonyms>
6-(alpha-D-Glucosaminyl)-1D-myo-inositol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(alpha-D-Glucosaminyl)-1D-myo-inositol

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O

> <MMDid>
11334

> <Molecular_Formula>
C12H23NO10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.132199

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
   28.6536  -19.1581    0.0000 C   0  0  2  0  0  0
   20.1935  -19.7873    0.0000 N   0  0
   21.3821  -19.0881    0.0000 C   0  0
   19.0049  -19.0881    0.0000 S   0  0
   22.6406  -19.7873    0.0000 C   0  0  2  0  0  0
   17.7464  -19.7873    0.0000 C   0  0
   23.8292  -19.0881    0.0000 C   0  0  2  0  0  0
   23.8292  -17.6898    0.0000 C   0  0
   25.0178  -19.7873    0.0000 N   0  0
   22.6406  -16.9906    0.0000 C   0  0
   26.2064  -19.0881    0.0000 C   0  0
   21.3821  -17.6898    0.0000 C   0  0
   22.6406  -15.5922    0.0000 C   0  0
   27.4650  -19.7873    0.0000 O   0  0
   26.2064  -17.6898    0.0000 O   0  0
   20.1935  -16.9906    0.0000 C   0  0
   21.3821  -14.8931    0.0000 C   0  0
   20.1935  -15.5922    0.0000 C   0  0
   17.7464  -21.1857    0.0000 C   0  0
   16.5578  -21.8849    0.0000 C   0  0
   15.3692  -21.1857    0.0000 C   0  0
   15.3692  -19.7873    0.0000 C   0  0
   16.5578  -19.0881    0.0000 C   0  0
   20.1935  -21.1857    0.0000 C   0  0
   19.0049  -21.9548    0.0000 C   0  0
   19.0049  -23.3531    0.0000 C   0  0
   17.8163  -22.5840    0.0000 C   0  0
   22.5707  -21.1857    0.0000 O   0  0
   19.9838  -18.1093    0.0000 O   0  0
   18.0261  -18.1093    0.0000 O   0  0
   29.9121  -19.7873    0.0000 C   0  0  1  0  0  0
   30.8909  -18.8085    0.0000 C   0  0  1  0  0  0
   30.2617  -17.5499    0.0000 O   0  0
   28.8633  -17.7597    0.0000 C   0  0
   30.6113  -21.0458    0.0000 C   0  0
   32.0096  -20.7662    0.0000 C   0  0
   32.1495  -19.4377    0.0000 O   0  0
   14.1107  -21.8849    0.0000 O   0  0
   12.9425  -21.1847    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  6 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  5 28  1  6
  4 29  2  0
  4 30  2  0
  1 14  1  1
  1 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
  1 34  1  0
 31 35  1  1
 35 36  1  0
 36 37  1  0
 32 37  1  0
 21 38  1  0
 38 39  1  0
M  END
> <Source_Id>
C15659

> <Synonyms>
TMC 126
 UIC 94003

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
TMC 126

> <Canonical_Smiles>
COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34

> <MMDid>
11335

> <Molecular_Formula>
C28H38N2O8S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.234889

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
   24.2119  -19.1752    0.0000 C   0  0  1  0  0  0
   24.2191  -20.5758    0.0000 C   0  0
   25.4309  -18.4787    0.0000 C   0  0  1  0  0  0
   23.0001  -18.4859    0.0000 N   0  0
   25.2060  -21.5699    0.0000 C   0  0
   26.6426  -19.1681    0.0000 C   0  0  1  0  0  0
   21.7883  -19.1826    0.0000 C   0  0
   24.4950  -22.7743    0.0000 C   0  0
   26.5992  -21.5770    0.0000 C   0  0
   27.8472  -18.4716    0.0000 C   0  0  2  0  0  0
   26.6499  -20.5685    0.0000 O   0  0
   20.5767  -18.4932    0.0000 C   0  0  1  0  0  0
   21.7883  -20.5830    0.0000 O   0  0
   25.1915  -23.9860    0.0000 C   0  0
   27.2957  -22.7888    0.0000 C   0  0
   27.8472  -17.0638    0.0000 C   0  0
   29.0589  -19.1607    0.0000 N   0  0
   19.3577  -19.1898    0.0000 N   0  0
   20.5693  -17.0855    0.0000 C   0  0
   26.5847  -23.9933    0.0000 C   0  0
   30.2778  -18.4642    0.0000 C   0  0
   18.1458  -18.5004    0.0000 C   0  0
   21.7883  -16.3816    0.0000 C   0  0
   19.3503  -16.3816    0.0000 C   0  0
   31.4897  -19.1536    0.0000 C   0  0  1  0  0  0
   30.2707  -17.0565    0.0000 O   0  0
   16.9414  -19.1971    0.0000 N   0  0
   18.1458  -17.0929    0.0000 O   0  0
   32.7015  -18.4571    0.0000 N   0  0
   15.7295  -18.5078    0.0000 C   0  0
   16.9414  -20.5975    0.0000 C   0  0
   33.9131  -19.1462    0.0000 C   0  0
   14.5105  -19.2043    0.0000 C   0  0
   31.4927  -20.5800    0.0000 C   0  0
   32.7121  -21.2806    0.0000 C   0  0
   30.2872  -21.2793    0.0000 C   0  0
   35.0818  -18.4618    0.0000 N   0  0
   36.2973  -19.1537    0.0000 C   0  0
   37.5176  -18.4386    0.0000 C   0  0
   33.9230  -20.5793    0.0000 O   0  0
   35.0731  -17.0800    0.0000 C   0  0
   38.7239  -19.1245    0.0000 N   0  0
   39.9317  -18.4165    0.0000 C   0  0
   39.9225  -17.0166    0.0000 C   0  0
   38.7161  -16.3306    0.0000 C   0  0
   37.5083  -17.0386    0.0000 C   0  0
   26.6513  -16.3735    0.0000 C   0  0
   27.8638  -15.6735    0.0000 C   0  0
   27.8638  -14.2735    0.0000 C   0  0
   26.6513  -13.5735    0.0000 C   0  0
   25.4389  -14.2735    0.0000 C   0  0
   25.4389  -15.6735    0.0000 C   0  0
   25.4296  -17.0801    0.0000 O   0  0
   13.2753  -18.4840    0.0000 N   0  0
   12.0598  -19.1787    0.0000 C   0  0
   12.0538  -20.5787    0.0000 C   0  0
   13.2890  -21.2990    0.0000 C   0  0
   14.5045  -20.6043    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  6
 10 17  1  0
 12 18  1  0
 12 19  1  1
 14 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 22 28  2  0
 25 29  1  0
 27 30  1  0
 27 31  1  0
 29 32  1  0
 30 33  1  0
 15 20  1  0
 25 34  1  1
 34 35  1  0
 34 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 32 40  2  0
 37 41  1  0
 39 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 39 46  1  0
 16 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 47 52  2  0
  3 53  1  6
 33 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 33 58  2  0
M  END
> <Source_Id>
C15660

> <Synonyms>
A 77003

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
A 77003

> <Canonical_Smiles>
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C

> <MMDid>
11336

> <Molecular_Formula>
C44H58N8O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.447932

$$$$

  SciTegic01210910582D

 48 51  0  0  1  0            999 V2000
   21.3425  -19.5256    0.0000 C   0  0  1  0  0  0
   21.3497  -20.9263    0.0000 C   0  0
   22.5615  -18.8291    0.0000 C   0  0
   20.1306  -18.8363    0.0000 N   0  0
   22.3366  -21.9204    0.0000 C   0  0
   23.7732  -19.5185    0.0000 C   0  0  1  0  0  0
   18.9188  -19.5330    0.0000 C   0  0
   21.6256  -23.1248    0.0000 C   0  0
   23.7298  -21.9275    0.0000 C   0  0
   24.9778  -18.8220    0.0000 C   0  0  2  0  0  0
   23.7805  -20.9190    0.0000 O   0  0
   17.7072  -18.8436    0.0000 O   0  0
   18.9188  -20.9335    0.0000 O   0  0
   22.3221  -24.3365    0.0000 C   0  0
   24.4263  -23.1393    0.0000 C   0  0
   24.9778  -17.4142    0.0000 C   0  0
   26.1896  -19.5111    0.0000 N   0  0
   16.4881  -19.5402    0.0000 C   0  0
   23.7153  -24.3438    0.0000 C   0  0
   27.4085  -18.8146    0.0000 C   0  0
   15.2762  -18.8508    0.0000 C   0  0
   28.6204  -19.5040    0.0000 C   0  0  1  0  0  0
   27.4014  -17.4069    0.0000 O   0  0
   29.8322  -18.8075    0.0000 N   0  0
   31.0439  -19.4966    0.0000 C   0  0
   28.6234  -20.9305    0.0000 C   0  0
   29.8428  -21.6311    0.0000 C   0  0
   27.4179  -21.6298    0.0000 C   0  0
   32.2126  -18.8122    0.0000 O   0  0
   33.4281  -19.5041    0.0000 C   0  0
   34.6485  -18.7890    0.0000 C   0  0
   31.0538  -20.9298    0.0000 O   0  0
   35.8548  -19.4749    0.0000 N   0  0
   37.0626  -18.7669    0.0000 C   0  0
   37.0534  -17.3670    0.0000 C   0  0
   35.8470  -16.6810    0.0000 C   0  0
   34.6392  -17.3890    0.0000 C   0  0
   23.7819  -16.7239    0.0000 C   0  0
   24.9944  -16.0239    0.0000 C   0  0
   24.9944  -14.6238    0.0000 C   0  0
   23.7819  -13.9238    0.0000 C   0  0
   22.5695  -14.6238    0.0000 C   0  0
   22.5695  -16.0239    0.0000 C   0  0
   15.2674  -17.4300    0.0000 C   0  0
   14.0506  -16.7376    0.0000 N   0  0
   12.8426  -17.4451    0.0000 C   0  0
   12.8514  -18.8659    0.0000 C   0  0
   14.0682  -19.5584    0.0000 C   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  1
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  6
 10 17  1  0
 12 18  1  0
 14 19  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 20 23  2  0
 22 24  1  0
 24 25  1  0
 15 19  1  0
 22 26  1  1
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 25 32  2  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 31 37  1  0
 16 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 21 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 21 48  1  0
M  END
> <Source_Id>
C15661

> <Synonyms>
A 80987

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
A 80987

> <Canonical_Smiles>
CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)OCc4cccnc4

> <MMDid>
11337

> <Molecular_Formula>
C37H43N5O6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.321335

$$$$

  SciTegic01210910582D

 42 46  0  0  1  0            999 V2000
   21.7511  -18.1031    0.0000 N   0  0
   23.0089  -17.4975    0.0000 C   0  0
   24.2744  -18.0973    0.0000 N   0  0
   24.5905  -19.4511    0.0000 C   0  0  1  0  0  0
   21.4459  -19.4786    0.0000 C   0  0  1  0  0  0
   23.7292  -20.5581    0.0000 C   0  0  1  0  0  0
   22.3279  -20.5663    0.0000 C   0  0  1  0  0  0
   21.7243  -21.8422    0.0000 O   0  0
   24.3568  -21.8318    0.0000 O   0  0
   20.0631  -19.8049    0.0000 C   0  0
   19.6611  -21.1427    0.0000 C   0  0
   20.6786  -17.2532    0.0000 C   0  0
   19.3643  -17.7742    0.0000 C   0  0
   18.2856  -16.9196    0.0000 C   0  0
   16.9840  -17.4354    0.0000 C   0  0
   16.7799  -18.8204    0.0000 C   0  0
   17.8587  -19.6749    0.0000 C   0  0
   19.1602  -19.1592    0.0000 C   0  0
   18.3075  -21.4620    0.0000 C   0  0
   17.9046  -22.8028    0.0000 C   0  0
   18.8643  -23.8221    0.0000 C   0  0
   20.2179  -23.5028    0.0000 C   0  0
   20.6208  -22.1620    0.0000 C   0  0
   15.9002  -16.5765    0.0000 C   0  0
   14.5851  -17.0973    0.0000 O   0  0
   25.3573  -17.2240    0.0000 C   0  0
   26.6469  -17.7221    0.0000 C   0  0
   26.8618  -19.0968    0.0000 C   0  0
   28.1678  -19.6011    0.0000 C   0  0
   29.2576  -18.7222    0.0000 C   0  0
   29.0426  -17.3475    0.0000 C   0  0
   27.7366  -16.8432    0.0000 C   0  0
   30.1307  -16.4700    0.0000 C   0  0
   31.4033  -16.9612    0.0000 O   0  0
   25.9402  -19.7473    0.0000 C   0  0
   26.3647  -21.0832    0.0000 C   0  0
   25.4394  -22.0978    0.0000 C   0  0
   25.8635  -23.4320    0.0000 C   0  0
   27.2310  -23.7318    0.0000 C   0  0
   28.1563  -22.7172    0.0000 C   0  0
   27.7322  -21.3830    0.0000 C   0  0
   23.0047  -16.1002    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  7  8  1  1
  6  9  1  6
  5 10  1  1
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11 23  1  0
 15 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 31 33  1  0
 33 34  1  0
  4 35  1  6
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 36 41  1  0
  2 42  2  0
M  END
> <Source_Id>
C15662

> <Synonyms>
Dmp 323

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dmp 323

> <Canonical_Smiles>
OCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(CO)c5)C2=O)c1

> <MMDid>
11338

> <Molecular_Formula>
C35H38N2O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.278073

$$$$

  SciTegic01210910582D

 11 10  0  0  0  0            999 V2000
   14.0700  -17.7800    0.0000 C   0  0
   14.0700  -19.1800    0.0000 C   0  0
   15.2824  -19.8800    0.0000 C   0  0
   16.4949  -19.1800    0.0000 C   0  0
   16.4949  -17.7800    0.0000 N   0  0
   15.2824  -17.0800    0.0000 C   0  0
   17.7324  -19.8800    0.0000 C   0  0
   18.9449  -19.1800    0.0000 C   0  0
   20.1573  -19.8800    0.0000 N   0  0
   18.9449  -17.7802    0.0000 S   0  0
   24.7100  -20.1600    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C15663

> <Synonyms>
CMN 131
 Pyridyl-2-thioacetamide monohydrochloride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CMN 131

> <Canonical_Smiles>
Cl.NC(=S)Cc1ccccn1

> <MMDid>
11339

> <Molecular_Formula>
C7H9ClN2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.01749671

$$$$

  SciTegic01210910582D

 24 26  0  0  0  0            999 V2000
   26.0252  -20.1353    0.0000 C   0  0
   26.7306  -18.9284    0.0000 C   0  0
   24.5215  -19.8438    0.0000 N   0  0
   26.7190  -21.3479    0.0000 C   0  0
   25.7862  -17.8906    0.0000 N   0  0
   28.1242  -18.9400    0.0000 C   0  0
   24.5152  -18.4503    0.0000 C   0  0
   28.1125  -21.3538    0.0000 C   0  0
   28.8121  -20.1469    0.0000 C   0  0
   23.3084  -17.7565    0.0000 S   0  0
   28.8063  -22.5607    0.0000 C   0  0
   22.1015  -18.4561    0.0000 C   0  0
   20.8946  -17.7565    0.0000 C   0  0
   19.6878  -18.4561    0.0000 C   0  0
   20.8946  -16.3630    0.0000 N   0  0
   18.4751  -17.7565    0.0000 C   0  0
   19.6878  -19.8495    0.0000 C   0  0
   19.6878  -15.6634    0.0000 C   0  0
   18.4751  -16.3630    0.0000 C   0  0
   17.2683  -18.4561    0.0000 O   0  0
   16.0614  -17.7565    0.0000 C   0  0
   29.5063  -23.7731    0.0000 F   0  0
   27.5938  -23.2607    0.0000 F   0  0
   30.0187  -21.8607    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 20 21  1  0
  5  7  1  0
  8  9  2  0
 18 19  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
M  END
> <Source_Id>
C15664

> <Synonyms>
B 823-08

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
B 823-08

> <Canonical_Smiles>
COc1ccnc(CSc2nc3cc(ccc3[nH]2)C(F)(F)F)c1C

> <MMDid>
11340

> <Molecular_Formula>
C16H14F3N3OS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.0809676

$$$$

  SciTegic01210910582D

 29 32  0  0  0  0            999 V2000
   26.0252  -20.1353    0.0000 C   0  0
   26.7306  -18.9284    0.0000 C   0  0
   24.5215  -19.8438    0.0000 N   0  0
   26.7190  -21.3479    0.0000 C   0  0
   25.7862  -17.8906    0.0000 N   0  0
   28.1242  -18.9400    0.0000 C   0  0
   24.5152  -18.4503    0.0000 C   0  0
   28.1125  -21.3538    0.0000 C   0  0
   28.8121  -20.1469    0.0000 C   0  0
   23.3084  -17.7565    0.0000 S   0  0
   22.1015  -18.4561    0.0000 C   0  0
   23.3084  -16.3630    0.0000 O   0  0
   20.8946  -17.7565    0.0000 C   0  0
   19.6878  -18.4561    0.0000 C   0  0
   20.8946  -16.3630    0.0000 N   0  0
   18.4751  -17.7565    0.0000 C   0  0
   19.6878  -19.8495    0.0000 C   0  0
   19.6878  -15.6634    0.0000 C   0  0
   18.4751  -16.3630    0.0000 C   0  0
   17.2683  -18.4561    0.0000 O   0  0
   16.0614  -17.7565    0.0000 C   0  0
   29.0442  -22.3922    0.0000 C   0  0
   30.3196  -21.8270    0.0000 C   0  0
   30.1762  -20.4394    0.0000 C   0  0
   31.5292  -22.5282    0.0000 O   0  0
   30.1762  -19.0394    0.0000 C   0  0
   31.5762  -20.4394    0.0000 C   0  0
   30.0341  -23.3821    0.0000 C   0  0
   27.8317  -23.0922    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 20 21  1  0
  5  7  1  0
  8  9  2  0
 18 19  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
  9 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  1  0
 22 28  1  0
 22 29  1  0
M  END
> <Source_Id>
C15665

> <Synonyms>
Ro 18-5364

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ro 18-5364

> <Canonical_Smiles>
COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C

> <MMDid>
11341

> <Molecular_Formula>
C22H25N3O3S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.161663

$$$$

  SciTegic01210910582D

 26 27  0  0  1  0            999 V2000
   34.0978  -25.9219    0.0000 N   0  0
   34.0978  -24.5537    0.0000 C   0  0  1  0  0  0
   35.2797  -26.6379    0.0000 C   0  0
   32.7239  -25.9219    0.0000 C   0  0
   32.7239  -24.5537    0.0000 C   0  0  1  0  0  0
   35.2797  -23.8667    0.0000 S   0  0
   36.4790  -25.9336    0.0000 C   0  0
   35.2680  -28.0119    0.0000 C   0  0
   31.7518  -26.8883    0.0000 O   0  0
   30.5873  -23.9775    0.0000 N   0  0
   36.4790  -24.5537    0.0000 C   0  0
   37.6666  -26.6205    0.0000 C   0  0
   34.0745  -28.6756    0.0000 O   0  0
   36.4498  -28.6931    0.0000 O   0  0
   29.4055  -23.2963    0.0000 C   0  0
   38.8601  -25.9277    0.0000 O   0  0
   28.2179  -23.9775    0.0000 C   0  0
   29.4055  -21.9223    0.0000 O   0  0
   40.0478  -26.6205    0.0000 C   0  0
   27.0302  -23.2963    0.0000 C   0  0
   41.2237  -25.9277    0.0000 C   0  0
   40.0535  -27.9886    0.0000 O   0  0
   25.8484  -23.9775    0.0000 C   0  0
   24.6608  -23.2963    0.0000 C   0  0
   24.6608  -21.9223    0.0000 O   0  0
   23.4278  -24.0104    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
  4  5  1  0
  7 11  1  0
 24 26  1  0
M  END
> <Source_Id>
C15666

> <Synonyms>
(7R)-7-(4-Carboxybutanamido)cephalosporanate
 7-Glutarylaminocephalosporanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(7R)-7-(4-Carboxybutanamido)cephalosporanate

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(=O)O)C2=O)C(=O)O

> <MMDid>
11342

> <Molecular_Formula>
C15H18N2O8S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.078389

$$$$

  SciTegic01210910582D

 22 23  0  0  1  0            999 V2000
   33.4556  -25.0208    0.0000 N   0  0
   32.4958  -26.2493    0.0000 C   0  0  2  0  0  0
   34.8569  -25.0208    0.0000 C   0  0
   33.0333  -23.6900    0.0000 C   0  0
   31.3570  -25.4431    0.0000 O   0  0
   32.0608  -27.5802    0.0000 C   0  0  1  0  0  0
   35.2855  -23.6900    0.0000 C   0  0
   35.6757  -26.1469    0.0000 N   0  0
   34.1529  -22.8838    0.0000 N   0  0
   30.2437  -26.2493    0.0000 C   0  0  1  0  0  0
   30.6659  -27.5802    0.0000 C   0  0  1  0  0  0
   32.8797  -28.7063    0.0000 O   0  0
   28.9193  -25.8142    0.0000 C   0  0
   29.8405  -28.7063    0.0000 O   0  0
   28.6376  -24.4515    0.0000 O   0  0
   27.2365  -24.4515    0.0000 P   0  0
   25.8481  -24.4515    0.0000 O   0  0
   27.2429  -23.0630    0.0000 O   0  0
   27.2301  -25.8463    0.0000 O   0  0
   37.0880  -25.9974    0.0000 C   0  0
   37.9030  -27.1168    0.0000 O   0  0
   37.6685  -24.6906    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
 10 13  1  1
 11 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
  7  9  1  0
 10 11  1  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source_Id>
C15667

> <Synonyms>
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cncc2NC(=O)O

> <MMDid>
11343

> <Molecular_Formula>
C9H14N3O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.046769

$$$$

  SciTegic01210910582D

  5  5  0  0  0  0            999 V2000
   20.2210  -13.5815    0.0000 C   0  0
   19.7972  -14.9158    0.0000 N   0  0
   20.9353  -15.7311    0.0000 C   0  0
   22.0624  -14.9007    0.0000 C   0  0
   21.6209  -13.5721    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
M  END
> <Source_Id>
C15668
CPD-6124

> <Synonyms>
1-Pyrroline
 3,4-Dihydro-2H-pyrrole
1-pyrroline

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-Pyrroline

> <Canonical_Smiles>
C1CC=NC1

> <MMDid>
11344

> <Molecular_Formula>
C4H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
69.057849

$$$$

  SciTegic01210910582D

 60 65  0  0  0  0            999 V2000
   27.3411  -25.1793    0.0000 C   0  0
   26.0977  -25.7217    0.0000 C   0  0
   27.4355  -23.8239    0.0000 N   0  0
   28.6733  -25.6920    0.0000 C   0  0
   24.8181  -25.2109    0.0000 C   0  0
   28.7558  -23.5090    0.0000 C   0  0
   29.4824  -24.6568    0.0000 C   0  0
   23.6112  -25.8165    0.0000 C   0  0
   24.6035  -23.8602    0.0000 N   0  0
   29.2435  -22.2890    0.0000 C   0  0
   24.5090  -20.9325    0.0000 N   0  0
   22.6406  -24.9114    0.0000 C   0  0
   23.2716  -23.6398    0.0000 C   0  0
   28.7441  -21.0703    0.0000 C   0  0
   24.6817  -19.5820    0.0000 C   0  0
   23.1585  -21.1706    0.0000 C   0  0
   22.7305  -22.4385    0.0000 C   0  0
   29.3565  -19.8385    0.0000 C   0  0
   27.3994  -20.8614    0.0000 N   0  0
   23.4500  -19.0058    0.0000 C   0  0
   25.9135  -18.9230    0.0000 C   0  0
   22.5171  -19.9808    0.0000 C   0  0
   28.3872  -18.8986    0.0000 C   0  0
   27.1800  -19.5296    0.0000 C   0  0
   23.4384  -17.6319    0.0000 C   0  0
   21.1490  -19.9808    0.0000 C   0  0
   28.4456  -17.5245    0.0000 C   0  0
   24.6229  -16.9313    0.0000 C   0  0
   30.7130  -19.6129    0.0000 C   0  0
   31.6278  -20.7240    0.0000 C   0  0
   28.6362  -27.1363    0.0000 C   0  0
   29.8779  -27.8868    0.0000 C   0  0
   29.8414  -29.3299    0.0000 C   0  0
   31.0829  -30.0805    0.0000 O   0  0
   28.5774  -30.0295    0.0000 O   0  0
   23.5561  -27.1613    0.0000 C   0  0
   22.3585  -27.7931    0.0000 C   0  0
   22.3035  -29.1378    0.0000 C   0  0
   21.1059  -29.7625    0.0000 O   0  0
   23.4392  -29.8647    0.0000 O   0  0
   21.1985  -24.9777    0.0000 C   0  0
   30.7912  -24.7200    0.0000 C   0  0
   25.9309  -22.3794    0.0000 Fe  0  2
   20.4525  -23.8126    0.0000 O   0  0
   22.2316  -16.9504    0.0000 O   0  0
   24.6417  -15.5400    0.0000 C   0  0
   25.8549  -14.8415    0.0000 C   0  0
   25.8566  -13.4415    0.0000 C   0  0
   27.0699  -12.7429    0.0000 C   0  0
   27.0716  -11.3429    0.0000 C   0  0
   28.2848  -10.6444    0.0000 C   0  0
   28.2865   -9.2444    0.0000 C   0  0
   29.4998   -8.5458    0.0000 C   0  0
   29.5015   -7.1458    0.0000 C   0  0
   30.7147   -6.4473    0.0000 C   0  0
   24.6246  -12.7279    0.0000 C   0  0
   27.0681   -8.5390    0.0000 C   0  0
   30.7164   -5.0401    0.0000 C   0  0
   31.9399   -4.3355    0.0000 C   0  0
   29.5150   -4.3445    0.0000 C   0  0
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  1  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
 41 44  2  0
 25 45  1  0
 28 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 48 56  1  0
 52 57  1  0
 55 58  2  0
 58 59  1  0
 58 60  1  0
M  CHG  1  43   2
M  END
> <Source_Id>
C15670

> <Synonyms>
Heme A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heme A

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2\C=C\3/N=C(\C=C\4/N5[Fe+2]n2c1\C=C\6/N=C(\C=C/5\C(=C4CCC(=O)O)C)C(=C6C)C=C)C(=C3C=O)CCC(=O)O)\C)\C)C

> <MMDid>
11345

> <Molecular_Formula>
C49H56FeN4O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
850.3606988

$$$$

  SciTegic01210910582D

 59 64  0  0  0  0            999 V2000
   25.4510  -27.0692    0.0000 C   0  0
   24.2076  -27.6116    0.0000 C   0  0
   25.5454  -25.7138    0.0000 N   0  0
   26.7831  -27.5819    0.0000 C   0  0
   22.9280  -27.1008    0.0000 C   0  0
   26.8656  -25.3989    0.0000 C   0  0
   27.5922  -26.5467    0.0000 C   0  0
   21.7211  -27.7064    0.0000 C   0  0
   22.7134  -25.7501    0.0000 N   0  0
   27.3533  -24.1789    0.0000 C   0  0
   22.6189  -22.8224    0.0000 N   0  0
   20.7505  -26.8013    0.0000 C   0  0
   21.3815  -25.5297    0.0000 C   0  0
   26.8539  -22.9602    0.0000 C   0  0
   22.7916  -21.4719    0.0000 C   0  0
   21.2684  -23.0605    0.0000 C   0  0
   20.8404  -24.3284    0.0000 C   0  0
   27.4663  -21.7284    0.0000 C   0  0
   25.5093  -22.7513    0.0000 N   0  0
   21.5599  -20.8957    0.0000 C   0  0
   24.0234  -20.8129    0.0000 C   0  0
   20.6270  -21.8707    0.0000 C   0  0
   26.4970  -20.7885    0.0000 C   0  0
   25.2899  -21.4195    0.0000 C   0  0
   21.5483  -19.5218    0.0000 C   0  0
   19.2589  -21.8707    0.0000 C   0  0
   26.5554  -19.4144    0.0000 C   0  0
   22.7328  -18.8212    0.0000 C   0  0
   28.8228  -21.5028    0.0000 C   0  0
   29.7376  -22.6139    0.0000 C   0  0
   26.7460  -29.0262    0.0000 C   0  0
   27.9877  -29.7766    0.0000 C   0  0
   27.9512  -31.2197    0.0000 C   0  0
   29.1927  -31.9703    0.0000 O   0  0
   26.6872  -31.9193    0.0000 O   0  0
   21.6660  -29.0512    0.0000 C   0  0
   20.4684  -29.6829    0.0000 C   0  0
   20.4134  -31.0276    0.0000 C   0  0
   19.2158  -31.6523    0.0000 O   0  0
   21.5491  -31.7545    0.0000 O   0  0
   19.3084  -26.8676    0.0000 C   0  0
   28.9010  -26.6099    0.0000 C   0  0
   24.0408  -24.2693    0.0000 Fe  0  2
   20.3415  -18.8403    0.0000 O   0  0
   22.7516  -17.4299    0.0000 C   0  0
   23.9648  -16.7314    0.0000 C   0  0
   23.9665  -15.3314    0.0000 C   0  0
   25.1798  -14.6328    0.0000 C   0  0
   25.1815  -13.2328    0.0000 C   0  0
   26.3946  -12.5343    0.0000 C   0  0
   26.3963  -11.1343    0.0000 C   0  0
   27.6096  -10.4358    0.0000 C   0  0
   27.6113   -9.0358    0.0000 C   0  0
   28.8245   -8.3373    0.0000 C   0  0
   22.7345  -14.6178    0.0000 C   0  0
   25.1780  -10.4290    0.0000 C   0  0
   28.8262   -6.9301    0.0000 C   0  0
   30.0497   -6.2255    0.0000 C   0  0
   27.6248   -6.2345    0.0000 C   0  0
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  1  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
 25 44  1  0
 28 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 47 55  1  0
 51 56  1  0
 54 57  2  0
 57 58  1  0
 57 59  1  0
M  CHG  1  43   2
M  END
> <Source_Id>
C15672

> <Synonyms>
Heme O

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heme O

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2\C=C\3/N=C(\C=C\4/N5[Fe+2]n2c1\C=C\6/N=C(\C=C/5\C(=C4CCC(=O)O)C)C(=C6C)C=C)C(=C3C)CCC(=O)O)\C)\C)C

> <MMDid>
11346

> <Molecular_Formula>
C49H58FeN4O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
836.3814338

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   34.5800  -27.4400    0.0000 C   0  0
   35.9800  -27.4400    0.0000 C   0  0
   36.8200  -28.5600    0.0000 S   0  0
   38.1500  -28.1400    0.0000 C   0  0
   38.1500  -26.7400    0.0000 C   0  0
   36.8200  -26.3200    0.0000 N   0  0
   33.7400  -26.3200    0.0000 C   0  0
   32.4100  -26.7400    0.0000 S   0  0
   32.4100  -28.1400    0.0000 C   0  0
   33.7400  -28.5600    0.0000 N   0  0
   31.2200  -28.8400    0.0000 C   0  0  2  0  0  0
   29.9600  -28.1400    0.0000 C   0  0
   28.7700  -28.8400    0.0000 C   0  0
   27.5800  -28.1400    0.0000 C   0  0
   26.3200  -28.8400    0.0000 C   0  0
   25.1300  -28.1400    0.0000 C   0  0
   23.9400  -28.8400    0.0000 C   0  0
   39.3400  -26.0400    0.0000 C   0  0
   40.6000  -26.7400    0.0000 C   0  0
   41.7900  -26.0400    0.0000 C   0  0  1  0  0  0
   42.9800  -26.7400    0.0000 C   0  0  2  0  0  0
   31.2200  -30.2400    0.0000 C   0  0
   25.1300  -26.7400    0.0000 C   0  0
   41.7900  -24.6400    0.0000 O   0  0
   44.1700  -26.0400    0.0000 C   0  0
   45.3600  -26.7400    0.0000 C   0  0
   40.6000  -23.9400    0.0000 C   0  0
   44.1700  -24.6400    0.0000 O   0  0
   42.9800  -28.1400    0.0000 C   0  0
   45.3600  -28.1400    0.0000 C   0  0
   46.5500  -28.8400    0.0000 N   0  0
   44.1700  -28.8400    0.0000 O   0  0
   45.3600  -23.9400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  2  0
  1  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 11 22  1  1
 16 23  1  0
 20 24  1  6
 21 25  1  0
 25 26  2  0
 24 27  1  0
 25 28  1  0
 21 29  1  6
 26 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
M  END
> <Source_Id>
C15674

> <Synonyms>
Myxothiazol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxothiazol A

> <Canonical_Smiles>
CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)\C(=C/C(=O)N)\OC

> <MMDid>
11347

> <Molecular_Formula>
C25H33N3O3S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.196334

$$$$

  SciTegic01210910582D

 34 35  0  0  1  0            999 V2000
   41.0200  -26.0400    0.0000 C   0  0
   42.4200  -26.0400    0.0000 C   0  0
   43.2600  -27.1600    0.0000 S   0  0
   44.5900  -26.7400    0.0000 C   0  0
   44.5900  -25.3400    0.0000 C   0  0
   43.2600  -24.9200    0.0000 N   0  0
   40.1800  -24.9200    0.0000 C   0  0
   38.8500  -25.3400    0.0000 S   0  0
   38.8500  -26.7400    0.0000 C   0  0
   40.1800  -27.1600    0.0000 N   0  0
   37.6600  -27.4400    0.0000 C   0  0  2  0  0  0
   36.4000  -26.7400    0.0000 C   0  0
   35.1400  -27.4400    0.0000 C   0  0
   33.9500  -26.7400    0.0000 C   0  0
   32.6900  -27.4400    0.0000 C   0  0
   31.5000  -26.7400    0.0000 C   0  0
   30.3100  -27.4400    0.0000 C   0  0
   45.7800  -24.6400    0.0000 C   0  0
   47.0400  -25.3400    0.0000 C   0  0
   48.2300  -24.6400    0.0000 C   0  0  1  0  0  0
   49.4200  -25.3400    0.0000 C   0  0  2  0  0  0
   37.6600  -28.9100    0.0000 C   0  0
   31.5000  -25.3400    0.0000 C   0  0
   48.2300  -23.2400    0.0000 O   0  0
   50.6100  -24.6400    0.0000 C   0  0
   51.8000  -25.3400    0.0000 C   0  0
   47.0400  -22.5400    0.0000 C   0  0
   50.6100  -23.2400    0.0000 O   0  0
   49.4200  -26.7400    0.0000 C   0  0
   51.8000  -26.7400    0.0000 C   0  0
   52.9900  -27.4400    0.0000 O   0  0
   50.6100  -27.4400    0.0000 O   0  0
   51.8000  -22.5400    0.0000 C   0  0
   54.2081  -26.7499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  2  0
  1  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 11 22  1  1
 16 23  1  0
 20 24  1  6
 21 25  1  0
 25 26  2  0
 24 27  1  0
 25 28  1  0
 21 29  1  6
 26 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 31 34  1  0
M  END
> <Source_Id>
C15675

> <Synonyms>
Myxothiazol Z

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxothiazol Z

> <Canonical_Smiles>
CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)\C(=C/C(=O)OC)\OC

> <MMDid>
11348

> <Molecular_Formula>
C26H34N2O4S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.196

$$$$

  SciTegic01210910582D

 31 33  0  0  1  0            999 V2000
   44.7300  -24.0100    0.0000 N   0  0
   44.7300  -25.4100    0.0000 C   0  0
   45.9200  -26.1100    0.0000 O   0  0
   47.1800  -25.4100    0.0000 N   0  0
   47.1800  -24.0100    0.0000 C   0  0
   45.9200  -23.3100    0.0000 C   0  0  1  0  0  0
   43.5400  -26.1100    0.0000 C   0  0  1  0  0  0
   43.5400  -27.5100    0.0000 N   0  0
   44.7300  -28.2100    0.0000 C   0  0
   45.9200  -27.5100    0.0000 C   0  0
   47.1800  -28.2100    0.0000 N   0  0
   48.3700  -27.5100    0.0000 C   0  0
   48.3700  -26.1100    0.0000 C   0  0  2  0  0  0
   48.3700  -23.3100    0.0000 O   0  0
   49.6300  -25.4100    0.0000 C   0  0
   49.6300  -28.2100    0.0000 O   0  0
   45.9200  -28.9100    0.0000 C   0  0
   44.7300  -29.6100    0.0000 O   0  0
   42.3500  -25.4100    0.0000 C   0  0
   41.1600  -26.1100    0.0000 C   0  0
   39.9000  -25.4100    0.0000 C   0  0
   38.7100  -26.1100    0.0000 C   0  0
   37.5200  -25.4100    0.0000 C   0  0
   36.2600  -26.1100    0.0000 C   0  0
   35.0700  -25.4100    0.0000 C   0  0  1  0  0  0
   45.6400  -21.9100    0.0000 C   0  0
   44.2400  -21.7700    0.0000 C   0  0
   43.6800  -23.1000    0.0000 C   0  0
   36.2600  -27.5100    0.0000 O   0  0
   33.6700  -25.4100    0.0000 O   0  0
   34.3700  -24.2200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 13  1  0
  5 14  2  0
 13 15  1  1
 12 16  2  0
 10 17  1  0
  9 18  2  0
  7 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
  6 26  1  6
 26 27  1  0
 27 28  1  0
  1 28  1  0
 24 29  2  0
 25 30  1  0
 30 31  1  0
 31 25  1  0
M  END
> <Source_Id>
C15676

> <Synonyms>
HC-toxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HC-toxin

> <Canonical_Smiles>
C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]3CO3)NC(=O)C(C)NC1=O

> <MMDid>
11349

> <Molecular_Formula>
C21H32N4O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.232186

$$$$

  SciTegic01210910582D

 33 35  0  0  1  0            999 V2000
   26.8800  -26.4600    0.0000 C   0  0
   28.2800  -26.4600    0.0000 S   0  0
   28.7000  -25.1300    0.0000 C   0  0
   27.5800  -24.2900    0.0000 N   0  0
   26.4600  -25.1300    0.0000 C   0  0
   25.1300  -24.7100    0.0000 C   0  0
   29.8900  -24.4300    0.0000 C   0  0  2  0  0  0
   31.1500  -25.1300    0.0000 N   0  0
   32.3400  -24.4300    0.0000 C   0  0
   33.5300  -25.1300    0.0000 O   0  0
   29.8900  -23.0300    0.0000 C   0  0
   32.3400  -23.0300    0.0000 C   0  0
   25.1300  -23.3100    0.0000 C   0  0
   26.3200  -22.6100    0.0000 C   0  0
   26.3200  -21.2100    0.0000 C   0  0
   27.5100  -20.5100    0.0000 C   0  0
   28.7000  -21.2100    0.0000 C   0  0  1  0  0  0
   27.5100  -19.1100    0.0000 O   0  0
   29.8900  -20.5100    0.0000 C   0  0
   28.7000  -22.6100    0.0000 O   0  0
   31.0800  -21.2100    0.0000 C   0  0
   32.2700  -20.5100    0.0000 C   0  0
   31.0800  -22.6100    0.0000 C   0  0
   33.4600  -21.2100    0.0000 C   0  0
   34.1600  -22.4000    0.0000 C   0  0  2  0  0  0
   36.3300  -23.1000    0.0000 S   0  0
   36.3300  -21.7000    0.0000 C   0  0
   35.0000  -21.2800    0.0000 C   0  0  2  0  0  0
   35.0000  -23.5200    0.0000 S   0  0
   34.5800  -24.8500    0.0000 O   0  0
   37.4592  -20.8724    0.0000 O   0  0
   35.3623  -19.9277    0.0000 O   0  0
   33.7876  -20.5800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  2  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  1
  9 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 17 20  1  1
 19 21  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 25 24  1  1
 25 12  1  6
 26 27  1  0
 27 28  1  0
 28 25  1  0
 25 29  1  0
 26 29  1  0
 29 30  2  0
 27 31  2  0
 28 32  1  1
 28 33  1  6
M  END
> <Source_Id>
C15677

> <Synonyms>
Leinamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Leinamycin

> <Canonical_Smiles>
C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)\C)S(=O)SC(=O)[C@]2(C)O

> <MMDid>
11350

> <Molecular_Formula>
C22H26N2O6S3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.095301

$$$$

  SciTegic01210910582D

 49 52  0  0  1  0            999 V2000
   41.3103  -21.2878    0.0000 C   0  0
   41.3103  -22.6883    0.0000 C   0  0
   42.5007  -23.3886    0.0000 C   0  0
   43.7612  -22.6883    0.0000 C   0  0  1  0  0  0
   43.7612  -21.2878    0.0000 C   0  0
   42.5007  -20.5875    0.0000 C   0  0  2  0  0  0
   40.1198  -23.3886    0.0000 C   0  0
   40.1198  -24.7891    0.0000 C   0  0  2  0  0  0
   43.7612  -25.4894    0.0000 C   0  0
   44.9517  -24.7891    0.0000 C   0  0  1  0  0  0
   44.9517  -23.3886    0.0000 C   0  0  1  0  0  0
   41.3103  -26.8899    0.0000 O   0  0
   42.5007  -27.5902    0.0000 C   0  0
   43.7612  -26.8899    0.0000 C   0  0
   38.8594  -25.4894    0.0000 C   0  0  2  0  0  0
   38.8594  -26.8899    0.0000 C   0  0  1  0  0  0
   40.1198  -27.5902    0.0000 C   0  0  1  0  0  0
   46.1421  -25.4894    0.0000 C   0  0
   37.6689  -27.5902    0.0000 C   0  0
   38.8594  -24.0889    0.0000 O   0  0
   40.1198  -20.5875    0.0000 O   0  0
   43.4811  -19.6072    0.0000 O   0  0
   41.5204  -19.6072    0.0000 C   0  0
   46.1421  -22.6883    0.0000 O   0  0
   42.5007  -28.9907    0.0000 O   0  0
   40.1198  -28.9907    0.0000 C   0  0
   48.2429  -23.8788    0.0000 C   0  0  2  0  0  0
   49.6434  -23.8788    0.0000 C   0  0  2  0  0  0
   50.3437  -22.6883    0.0000 C   0  0
   49.6434  -21.4279    0.0000 C   0  0  2  0  0  0
   48.2429  -21.4279    0.0000 O   0  0
   47.5426  -22.6883    0.0000 C   0  0  1  0  0  0
   47.5426  -25.0692    0.0000 O   0  0
   50.3437  -25.0692    0.0000 O   0  0
   51.7442  -25.0692    0.0000 C   0  0
   50.3437  -20.2374    0.0000 C   0  0
   36.4504  -26.8998    0.0000 O   0  0
   35.2685  -27.5952    0.0000 C   0  0  2  0  0  0
   34.0627  -26.9119    0.0000 O   0  0
   32.8555  -27.6220    0.0000 C   0  0  1  0  0  0
   32.7968  -29.0225    0.0000 C   0  0  2  0  0  0
   34.0727  -29.7057    0.0000 C   0  0  2  0  0  0
   35.2798  -28.9956    0.0000 C   0  0  1  0  0  0
   36.5024  -29.6884    0.0000 O   0  0
   36.5024  -31.0889    0.0000 C   0  0
   34.0842  -31.0914    0.0000 O   0  0
   32.8871  -31.7959    0.0000 C   0  0
   31.6521  -29.7373    0.0000 O   0  0
   31.6092  -26.9164    0.0000 C   0  0
  1  2  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  2  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
  4 11  1  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  1
 16 19  1  1
 15 20  1  6
  8 20  1  1
  1 21  2  0
  6 22  1  1
  6 23  1  6
 11 24  1  6
 13 25  2  0
 17 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 27 33  1  1
 28 34  1  6
 34 35  1  0
 30 36  1  6
 32 24  1  6
 19 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 43  1  0
 43 44  1  6
 44 45  1  0
 42 46  1  6
 46 47  1  0
 41 48  1  6
 40 49  1  1
M  END
> <Source_Id>
C15678

> <Synonyms>
Chalcomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chalcomycin

> <Canonical_Smiles>
CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)\C=C\[C@H]3O[C@H]3[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](C)OC(=O)\C=C\[C@@H]2C)[C@@H]1O

> <MMDid>
11351

> <Molecular_Formula>
C35H56O14

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.36701

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   26.7400  -15.6800    0.0000 C   0  0  1  0  0  0
   26.7400  -14.3500    0.0000 C   0  0  2  0  0  0
   25.5500  -16.3800    0.0000 C   0  0  2  0  0  0
   28.4900  -16.3800    0.0000 O   0  0
   25.5500  -13.6500    0.0000 C   0  0
   25.5500  -17.7100    0.0000 C   0  0  2  0  0  0
   29.7500  -15.6800    0.0000 C   0  0  1  0  0  0
   25.5500  -12.2500    0.0000 C   0  0  2  0  0  0
   26.3200  -19.1100    0.0000 O   0  0
   24.3600  -18.4100    0.0000 C   0  0  2  0  0  0
   30.4500  -16.8700    0.0000 C   0  0  1  0  0  0
   30.3800  -14.4900    0.0000 O   0  0
   24.3600  -11.5500    0.0000 C   0  0
   27.3000  -20.2300    0.0000 C   0  0  1  0  0  0
   23.1700  -17.7100    0.0000 C   0  0
   24.3600  -19.8100    0.0000 C   0  0
   31.7800  -16.8700    0.0000 C   0  0  2  0  0  0
   29.7500  -18.0600    0.0000 O   0  0
   31.7800  -14.4900    0.0000 C   0  0  1  0  0  0
   23.1700  -12.2500    0.0000 C   0  0  1  0  0  0
   24.3600  -10.2200    0.0000 O   0  0
   27.3000  -21.5600    0.0000 C   0  0
   28.4900  -19.5300    0.0000 O   0  0
   23.1700  -16.3800    0.0000 O   0  0
   22.1200  -18.6900    0.0000 O   0  0
   32.4800  -15.6800    0.0000 C   0  0
   32.4800  -17.9900    0.0000 O   0  0
   32.4800  -13.3000    0.0000 C   0  0
   23.1700  -13.6500    0.0000 C   0  0  2  0  0  0
   21.9800  -11.5500    0.0000 C   0  0
   28.4900  -22.2600    0.0000 C   0  0  2  0  0  0
   29.6800  -20.2300    0.0000 C   0  0  2  0  0  0
   21.9800  -15.6800    0.0000 C   0  0  1  0  0  0
   21.9800  -14.3500    0.0000 C   0  0  2  0  0  0
   29.6800  -21.5600    0.0000 C   0  0  1  0  0  0
   28.4900  -23.5900    0.0000 O   0  0
   30.8700  -19.5300    0.0000 C   0  0
   30.8700  -22.2600    0.0000 O   0  0
   29.6100  -24.5700    0.0000 C   0  0
   26.7400  -11.5500    0.0000 C   0  0
   25.5500  -10.8500    0.0000 O   0  0
   27.9300  -13.6500    0.0000 C   0  0
   33.8800  -17.9900    0.0000 C   0  0
   32.0600  -21.5600    0.0000 C   0  0
   33.3200  -22.2600    0.0000 C   0  0
   32.0600  -20.1600    0.0000 O   0  0
   21.9800  -12.9500    0.0000 O   0  0
   20.7200  -12.2500    0.0000 C   0  0
   19.5300  -12.9500    0.0000 C   0  0
   20.7200  -10.8500    0.0000 O   0  0
   29.6800  -22.9600    0.0000 C   0  0
   24.3600  -15.6800    0.0000 C   0  0
   20.7900  -13.6500    0.0000 C   0  0
   20.7900  -16.3800    0.0000 C   0  0  2  0  0  0
   19.6000  -15.6800    0.0000 C   0  0  2  0  0  0
   18.3400  -16.3800    0.0000 C   0  0
   19.6000  -14.2800    0.0000 O   0  0
   20.7900  -17.7800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  3  6  1  0
  7  4  1  6
  5  8  1  0
  6  9  1  6
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 14  9  1  6
 10 15  1  0
 10 16  1  1
 11 17  1  0
 11 18  1  1
 12 19  1  0
 13 20  1  0
 13 21  2  0
 14 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  2  0
 17 26  1  0
 17 27  1  6
 19 28  1  6
 20 29  1  0
 20 30  1  1
 22 31  1  0
 23 32  1  0
 33 24  1  6
 29 34  1  0
 31 35  1  0
 31 36  1  6
 32 37  1  1
 35 38  1  1
 36 39  1  0
 19 26  1  0
 32 35  1  0
 33 34  1  0
  8 40  1  6
  8 41  1  1
  2 42  1  6
 27 43  1  0
 38 44  1  0
 44 45  1  0
 44 46  2  0
 29 47  1  1
 47 48  1  0
 48 49  1  0
 48 50  2  0
 31 51  1  0
  3 52  1  6
 34 53  1  6
 33 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  6
 54 58  1  1
M  END
> <Source_Id>
C15679

> <Synonyms>
Lankamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lankamycin

> <Canonical_Smiles>
CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(=O)C)[C@H](C)O3)[C@@H]2C)[C@@H](C)[C@H](C)O)[C@@H]1O

> <MMDid>
11352

> <Molecular_Formula>
C42H72O16

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.48204

$$$$

  SciTegic01210910582D

 51 54  0  0  1  0            999 V2000
   38.5700  -25.6900    0.0000 C   0  0  1  0  0  0
   38.5700  -27.0900    0.0000 C   0  0  1  0  0  0
   39.7600  -27.7900    0.0000 C   0  0  2  0  0  0
   41.0200  -27.0900    0.0000 O   0  0
   39.7600  -24.9900    0.0000 C   0  0  1  0  0  0
   41.0200  -22.8900    0.0000 C   0  0
   39.7600  -23.5900    0.0000 C   0  0
   43.4000  -22.8900    0.0000 C   0  0  1  0  0  0
   43.4000  -21.4900    0.0000 C   0  0
   42.2100  -20.7900    0.0000 C   0  0  2  0  0  0
   41.0200  -21.4900    0.0000 C   0  0
   43.4000  -25.6900    0.0000 C   0  0
   44.6600  -24.9900    0.0000 C   0  0  1  0  0  0
   44.6600  -23.5900    0.0000 C   0  0  1  0  0  0
   42.2100  -27.7900    0.0000 C   0  0
   43.4000  -27.0900    0.0000 C   0  0
   39.8300  -20.7900    0.0000 O   0  0
   38.5700  -24.2900    0.0000 O   0  0
   39.7600  -29.1900    0.0000 C   0  0
   38.5700  -29.8900    0.0000 C   0  0
   42.2100  -29.1900    0.0000 O   0  0
   45.8500  -25.6900    0.0000 C   0  0
   42.2100  -23.5900    0.0000 C   0  0
   42.2100  -19.3900    0.0000 C   0  0
   37.3800  -27.7900    0.0000 C   0  0
   36.1900  -27.0900    0.0000 O   0  0
   35.0000  -27.7900    0.0000 C   0  0  1  0  0  0
   32.5500  -27.7900    0.0000 C   0  0  2  0  0  0
   32.5500  -29.1900    0.0000 C   0  0  2  0  0  0
   33.7400  -29.8900    0.0000 C   0  0  2  0  0  0
   35.0000  -29.1900    0.0000 C   0  0  1  0  0  0
   33.7400  -27.0900    0.0000 O   0  0
   31.3600  -27.0900    0.0000 C   0  0
   31.3600  -29.8900    0.0000 O   0  0
   33.7400  -31.2900    0.0000 O   0  0
   36.2600  -29.8900    0.0000 O   0  0
   36.2600  -31.2900    0.0000 C   0  0
   32.5500  -31.9900    0.0000 C   0  0
   37.3800  -26.3900    0.0000 O   0  0
   45.8500  -22.8900    0.0000 O   0  0
   47.2500  -22.8900    0.0000 C   0  0  1  0  0  0
   47.9500  -24.0800    0.0000 C   0  0  1  0  0  0
   49.3500  -24.0800    0.0000 C   0  0  2  0  0  0
   50.0500  -22.8900    0.0000 C   0  0
   49.3500  -21.6300    0.0000 C   0  0  2  0  0  0
   47.9500  -21.6300    0.0000 O   0  0
   50.0600  -20.4234    0.0000 C   0  0
   50.0451  -25.2953    0.0000 N   0  0
   47.2549  -25.2953    0.0000 O   0  0
   51.4497  -25.3011    0.0000 C   0  0
   49.3522  -26.4837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  6  7  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 12 16  2  0
 11 17  2  0
  1 18  1  6
  5 18  1  1
  3 19  1  6
 19 20  1  0
 15 21  2  0
 13 22  1  1
  8 23  1  1
 10 24  1  6
  2 25  1  1
 25 26  1  0
 27 26  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 27 32  1  0
 28 32  1  0
 28 33  1  1
 29 34  1  6
 30 35  1  6
 31 36  1  6
 36 37  1  0
 35 38  1  0
  2 39  1  6
 14 40  1  6
 41 40  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 42 41  1  0
 45 47  1  6
 43 48  1  6
 42 49  1  1
 48 50  1  0
 48 51  1  0
M  END
> <Source_Id>
C15680

> <Synonyms>
Mycinamicin II

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycinamicin II

> <Canonical_Smiles>
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]3O[C@H]3[C@]1(O)CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC

> <MMDid>
11353

> <Molecular_Formula>
C37H61NO13

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.414294

$$$$

  SciTegic01210910582D

 48 50  0  0  1  0            999 V2000
   17.6400  -15.1900    0.0000 C   0  0
   17.6400  -16.5900    0.0000 C   0  0  1  0  0  0
   18.8300  -17.2900    0.0000 C   0  0  2  0  0  0
   20.0900  -16.5900    0.0000 O   0  0
   18.8300  -14.4900    0.0000 C   0  0
   20.0900  -12.3900    0.0000 C   0  0
   18.8300  -13.0900    0.0000 C   0  0
   22.4700  -12.3900    0.0000 C   0  0  1  0  0  0
   22.4700  -10.9900    0.0000 C   0  0
   21.2800  -10.2900    0.0000 C   0  0  2  0  0  0
   20.0900  -10.9900    0.0000 C   0  0
   22.4700  -15.1900    0.0000 C   0  0
   23.7300  -14.4900    0.0000 C   0  0  1  0  0  0
   23.7300  -13.0900    0.0000 C   0  0  1  0  0  0
   21.2800  -17.2900    0.0000 C   0  0
   22.4700  -16.5900    0.0000 C   0  0
   18.9000  -10.2900    0.0000 O   0  0
   18.8300  -18.7600    0.0000 C   0  0
   17.6400  -19.4600    0.0000 C   0  0
   21.2800  -18.7600    0.0000 O   0  0
   24.9200  -15.1900    0.0000 C   0  0
   21.2800  -13.0900    0.0000 C   0  0
   21.2800   -8.8900    0.0000 C   0  0
   16.4500  -17.2900    0.0000 C   0  0
   15.2600  -16.5900    0.0000 O   0  0
   14.0700  -17.2900    0.0000 C   0  0  1  0  0  0
   11.6200  -17.2900    0.0000 C   0  0  2  0  0  0
   11.6200  -18.7600    0.0000 C   0  0  2  0  0  0
   12.8100  -19.4600    0.0000 C   0  0  2  0  0  0
   14.0700  -18.7600    0.0000 C   0  0  1  0  0  0
   12.8100  -16.5900    0.0000 O   0  0
   10.4300  -16.5900    0.0000 C   0  0
   10.4300  -19.4600    0.0000 O   0  0
   12.8100  -20.8600    0.0000 O   0  0
   15.3300  -19.4600    0.0000 O   0  0
   15.3300  -20.8600    0.0000 C   0  0
   24.9200  -12.3900    0.0000 O   0  0
   26.3200  -12.3900    0.0000 C   0  0  1  0  0  0
   27.0200  -13.5800    0.0000 C   0  0  1  0  0  0
   28.4200  -13.5800    0.0000 C   0  0  2  0  0  0
   29.1200  -12.3900    0.0000 C   0  0
   28.4200  -11.1300    0.0000 C   0  0  2  0  0  0
   27.0200  -11.1300    0.0000 O   0  0
   29.1200   -9.9400    0.0000 C   0  0
   29.1200  -14.8400    0.0000 N   0  0
   26.3200  -14.8400    0.0000 O   0  0
   30.5200  -14.8400    0.0000 C   0  0
   28.4200  -16.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  6  7  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 12 16  2  0
 11 17  2  0
  3 18  1  6
 18 19  1  0
 15 20  2  0
 13 21  1  1
  8 22  1  1
 10 23  1  6
  2 24  1  1
 24 25  1  0
 26 25  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 26 31  1  0
 27 31  1  0
 27 32  1  1
 28 33  1  6
 29 34  1  6
 30 35  1  6
 35 36  1  0
 14 37  1  6
 38 37  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 39 38  1  0
 42 44  1  6
 40 45  1  6
 39 46  1  1
 45 47  1  0
 45 48  1  0
M  END
> <Source_Id>
C15681

> <Synonyms>
Mycinamicin III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycinamicin III

> <Canonical_Smiles>
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3OC

> <MMDid>
11354

> <Molecular_Formula>
C36H59NO11

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.408814

$$$$

  SciTegic01210910582D

 47 49  0  0  1  0            999 V2000
   26.6000  -25.9700    0.0000 C   0  0
   26.6000  -27.3700    0.0000 C   0  0  1  0  0  0
   27.7900  -28.0700    0.0000 C   0  0  2  0  0  0
   29.0500  -27.3700    0.0000 O   0  0
   27.7900  -25.2700    0.0000 C   0  0
   29.0500  -23.1700    0.0000 C   0  0
   27.7900  -23.8700    0.0000 C   0  0
   31.4300  -23.1700    0.0000 C   0  0  1  0  0  0
   31.4300  -21.7700    0.0000 C   0  0
   30.2400  -21.0700    0.0000 C   0  0  2  0  0  0
   29.0500  -21.7700    0.0000 C   0  0
   31.4300  -25.9700    0.0000 C   0  0
   32.6900  -25.2700    0.0000 C   0  0  1  0  0  0
   32.6900  -23.8700    0.0000 C   0  0  1  0  0  0
   30.2400  -28.0700    0.0000 C   0  0
   31.4300  -27.3700    0.0000 C   0  0
   27.8600  -21.0700    0.0000 O   0  0
   27.7900  -29.5400    0.0000 C   0  0
   26.6000  -30.2400    0.0000 C   0  0
   30.2400  -29.5400    0.0000 O   0  0
   33.8100  -25.9700    0.0000 C   0  0
   30.2400  -23.8700    0.0000 C   0  0
   30.2400  -19.6700    0.0000 C   0  0
   25.4100  -28.0700    0.0000 C   0  0
   24.2200  -27.3700    0.0000 O   0  0
   23.0300  -28.0700    0.0000 C   0  0  1  0  0  0
   20.5800  -28.0700    0.0000 C   0  0  2  0  0  0
   20.5800  -29.5400    0.0000 C   0  0  2  0  0  0
   21.7700  -30.2400    0.0000 C   0  0  2  0  0  0
   23.0300  -29.5400    0.0000 C   0  0  1  0  0  0
   21.7700  -27.3700    0.0000 O   0  0
   19.3900  -27.3700    0.0000 C   0  0
   19.3900  -30.2400    0.0000 O   0  0
   21.7700  -31.6400    0.0000 O   0  0
   24.2900  -30.2400    0.0000 O   0  0
   33.8100  -23.1700    0.0000 O   0  0
   35.2100  -23.1700    0.0000 C   0  0  1  0  0  0
   35.9100  -24.3600    0.0000 C   0  0  1  0  0  0
   37.3100  -24.3600    0.0000 C   0  0  2  0  0  0
   38.0100  -23.1700    0.0000 C   0  0
   37.3100  -21.9100    0.0000 C   0  0  2  0  0  0
   35.9100  -21.9100    0.0000 O   0  0
   38.0100  -20.7200    0.0000 C   0  0
   38.0100  -25.6200    0.0000 N   0  0
   35.2100  -25.6200    0.0000 O   0  0
   39.4100  -25.6200    0.0000 C   0  0
   37.3100  -26.8100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  6  7  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 12 16  2  0
 11 17  2  0
  3 18  1  6
 18 19  1  0
 15 20  2  0
 13 21  1  1
  8 22  1  1
 10 23  1  6
  2 24  1  1
 24 25  1  0
 26 25  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 26 31  1  0
 27 31  1  0
 27 32  1  1
 28 33  1  6
 29 34  1  6
 30 35  1  6
 14 36  1  6
 37 36  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 38 37  1  0
 41 43  1  6
 39 44  1  6
 38 45  1  1
 44 46  1  0
 44 47  1  0
M  END
> <Source_Id>
C15682

> <Synonyms>
Mycinamicin VI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycinamicin VI

> <Canonical_Smiles>
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O

> <MMDid>
11355

> <Molecular_Formula>
C35H57NO11

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.393164

$$$$

  SciTegic01210910582D

 37 38  0  0  1  0            999 V2000
   21.0000  -21.4900    0.0000 C   0  0
   21.0000  -22.8900    0.0000 C   0  0  1  0  0  0
   22.1900  -23.5900    0.0000 C   0  0  2  0  0  0
   23.4500  -22.8900    0.0000 O   0  0
   22.1900  -20.7900    0.0000 C   0  0
   23.4500  -18.6900    0.0000 C   0  0
   22.1900  -19.3900    0.0000 C   0  0
   25.8300  -18.6900    0.0000 C   0  0  1  0  0  0
   25.8300  -17.2900    0.0000 C   0  0
   24.6400  -16.5900    0.0000 C   0  0  2  0  0  0
   23.4500  -17.2900    0.0000 C   0  0
   25.8300  -21.4900    0.0000 C   0  0
   27.0900  -20.7900    0.0000 C   0  0  1  0  0  0
   27.0900  -19.3900    0.0000 C   0  0  1  0  0  0
   24.6400  -23.5900    0.0000 C   0  0
   25.8300  -22.8900    0.0000 C   0  0
   22.2600  -16.5900    0.0000 O   0  0
   22.1900  -25.0600    0.0000 C   0  0
   21.0000  -25.7600    0.0000 C   0  0
   24.6400  -25.0600    0.0000 O   0  0
   28.2100  -21.4900    0.0000 C   0  0
   24.6400  -19.3900    0.0000 C   0  0
   24.6400  -15.1900    0.0000 C   0  0
   19.8100  -23.5900    0.0000 C   0  0
   18.6200  -22.8900    0.0000 O   0  0
   28.2100  -18.6900    0.0000 O   0  0
   29.6100  -18.6900    0.0000 C   0  0  1  0  0  0
   30.3100  -19.8800    0.0000 C   0  0  1  0  0  0
   31.7100  -19.8800    0.0000 C   0  0  2  0  0  0
   32.4100  -18.6900    0.0000 C   0  0
   31.7100  -17.4300    0.0000 C   0  0  2  0  0  0
   30.3100  -17.4300    0.0000 O   0  0
   32.4100  -16.2400    0.0000 C   0  0
   32.4100  -21.1400    0.0000 N   0  0
   29.6100  -21.1400    0.0000 O   0  0
   33.7400  -21.1400    0.0000 C   0  0
   31.7100  -22.3300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  6  7  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 12 16  2  0
 11 17  2  0
  3 18  1  6
 18 19  1  0
 15 20  2  0
 13 21  1  1
  8 22  1  1
 10 23  1  6
  2 24  1  1
 24 25  1  0
 14 26  1  6
 27 26  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 28 27  1  0
 31 33  1  6
 29 34  1  6
 28 35  1  1
 34 36  1  0
 34 37  1  0
M  END
> <Source_Id>
C15683

> <Synonyms>
Mycinamicin VII

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycinamicin VII

> <Canonical_Smiles>
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO

> <MMDid>
11356

> <Molecular_Formula>
C29H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.335254

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
   19.2500  -26.3200    0.0000 C   0  0
   19.2500  -27.7200    0.0000 C   0  0  1  0  0  0
   20.4400  -28.4200    0.0000 C   0  0  2  0  0  0
   21.7000  -27.7200    0.0000 O   0  0
   20.4400  -25.6200    0.0000 C   0  0
   21.7000  -23.5200    0.0000 C   0  0
   20.4400  -24.2200    0.0000 C   0  0
   24.0800  -23.5200    0.0000 C   0  0  1  0  0  0
   24.0800  -22.1200    0.0000 C   0  0
   22.8900  -21.4200    0.0000 C   0  0  2  0  0  0
   21.7000  -22.1200    0.0000 C   0  0
   24.0800  -26.3200    0.0000 C   0  0
   25.3400  -25.6200    0.0000 C   0  0  1  0  0  0
   25.3400  -24.2200    0.0000 C   0  0  1  0  0  0
   22.8900  -28.4200    0.0000 C   0  0
   24.0800  -27.7200    0.0000 C   0  0
   20.5100  -21.4200    0.0000 O   0  0
   20.4400  -29.8900    0.0000 C   0  0
   19.2500  -30.5900    0.0000 C   0  0
   22.8900  -29.8900    0.0000 O   0  0
   26.4600  -26.3200    0.0000 C   0  0
   22.8900  -24.2200    0.0000 C   0  0
   22.8900  -20.0200    0.0000 C   0  0
   18.0600  -28.4200    0.0000 C   0  0
   26.4600  -23.5200    0.0000 O   0  0
   27.8600  -23.5200    0.0000 C   0  0  1  0  0  0
   28.5600  -24.7100    0.0000 C   0  0  1  0  0  0
   29.9600  -24.7100    0.0000 C   0  0  2  0  0  0
   30.6600  -23.5200    0.0000 C   0  0
   29.9600  -22.2600    0.0000 C   0  0  2  0  0  0
   28.5600  -22.2600    0.0000 O   0  0
   30.6600  -21.0700    0.0000 C   0  0
   30.6600  -25.9700    0.0000 N   0  0
   27.8600  -25.9700    0.0000 O   0  0
   31.9900  -25.9700    0.0000 C   0  0
   29.9600  -27.1600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  6  7  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 12 16  2  0
 11 17  2  0
  3 18  1  6
 18 19  1  0
 15 20  2  0
 13 21  1  1
  8 22  1  1
 10 23  1  6
  2 24  1  1
 14 25  1  6
 26 25  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 27 26  1  0
 30 32  1  6
 28 33  1  6
 27 34  1  1
 33 35  1  0
 33 36  1  0
M  END
> <Source_Id>
C15684

> <Synonyms>
Mycinamicin VIII

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mycinamicin VIII

> <Canonical_Smiles>
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C

> <MMDid>
11357

> <Molecular_Formula>
C29H47NO6

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.340339

$$$$

  SciTegic01210910582D

 25 25  0  0  1  0            999 V2000
   16.1700  -19.1100    0.0000 C   0  0
   16.1700  -20.5100    0.0000 C   0  0  1  0  0  0
   17.3600  -21.2100    0.0000 C   0  0  2  0  0  0
   18.6200  -20.5100    0.0000 O   0  0
   17.3600  -18.4100    0.0000 C   0  0
   18.6200  -16.3100    0.0000 C   0  0
   17.3600  -17.0100    0.0000 C   0  0
   21.0000  -16.3100    0.0000 C   0  0  1  0  0  0
   21.0000  -14.9100    0.0000 C   0  0
   19.8100  -14.2100    0.0000 C   0  0  2  0  0  0
   18.6200  -14.9100    0.0000 C   0  0
   21.0000  -19.1100    0.0000 C   0  0
   22.2600  -18.4100    0.0000 C   0  0  1  0  0  0
   22.2600  -17.0100    0.0000 C   0  0  1  0  0  0
   19.8100  -21.2100    0.0000 C   0  0
   21.0000  -20.5100    0.0000 C   0  0
   17.4300  -14.2100    0.0000 O   0  0
   17.3600  -22.6800    0.0000 C   0  0
   16.1700  -23.3800    0.0000 C   0  0
   19.8100  -22.6800    0.0000 O   0  0
   23.3800  -19.1100    0.0000 C   0  0
   19.8100  -17.0100    0.0000 C   0  0
   19.8100  -12.8100    0.0000 C   0  0
   14.9800  -21.2100    0.0000 C   0  0
   23.3800  -16.3100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  6  7  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 12 16  2  0
 11 17  2  0
  3 18  1  6
 18 19  1  0
 15 20  2  0
 13 21  1  1
  8 22  1  1
 10 23  1  6
  2 24  1  1
 14 25  1  6
M  END
> <Source_Id>
C15685

> <Synonyms>
Protomycinolide IV

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Protomycinolide IV

> <Canonical_Smiles>
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C

> <MMDid>
11358

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910582D

 95 95  0  0  1  0            999 V2000
   21.3500  -16.3800    0.0000 N   0  0
   22.5400  -15.6800    0.0000 C   0  0  1  0  0  0
   23.8000  -16.3800    0.0000 C   0  0
   24.9900  -15.6800    0.0000 N   0  0
   26.1800  -16.3800    0.0000 C   0  0  1  0  0  0
   27.4400  -15.6800    0.0000 C   0  0
   28.6300  -16.3800    0.0000 N   0  0
   29.8200  -15.6800    0.0000 C   0  0  1  0  0  0
   31.0800  -16.3800    0.0000 C   0  0
   32.2700  -15.6800    0.0000 N   0  0
   33.4600  -16.3800    0.0000 C   0  0  1  0  0  0
   21.3500  -17.7800    0.0000 C   0  0
   20.1600  -18.4800    0.0000 C   0  0  2  0  0  0
   22.5400  -18.4800    0.0000 O   0  0
   20.1600  -19.8800    0.0000 N   0  0
   18.9700  -20.5800    0.0000 C   0  0
   18.9700  -21.9800    0.0000 O   0  0
   17.7800  -19.8800    0.0000 C   0  0
   16.5900  -20.5800    0.0000 C   0  0
   15.4000  -19.8800    0.0000 C   0  0
   16.5900  -21.9800    0.0000 O   0  0
   16.5900  -23.3800    0.0000 C   0  0
   15.4000  -24.0800    0.0000 O   0  0
   17.7800  -24.0800    0.0000 C   0  0  1  0  0  0
   19.0400  -23.3800    0.0000 N   0  0
   20.2300  -24.0800    0.0000 C   0  0
   21.4200  -23.3800    0.0000 C   0  0  1  0  0  0
   22.6800  -24.0800    0.0000 N   0  0
   23.8700  -23.3800    0.0000 C   0  0
   25.0600  -24.0800    0.0000 C   0  0  1  0  0  0
   26.3200  -23.3800    0.0000 N   0  0
   27.5100  -24.0800    0.0000 C   0  0
   28.7000  -23.3800    0.0000 C   0  0  2  0  0  0
   29.9600  -24.0800    0.0000 N   0  0
   31.1500  -23.3800    0.0000 C   0  0
   17.7800  -25.4800    0.0000 C   0  0
   16.5900  -26.1800    0.0000 C   0  0
   15.3300  -25.4800    0.0000 O   0  0
   16.5900  -27.5800    0.0000 O   0  0
   20.2300  -25.4800    0.0000 O   0  0
   21.4200  -21.9800    0.0000 C   0  0  2  0  0  0
   22.6100  -21.2800    0.0000 C   0  0
   22.6100  -19.8800    0.0000 C   0  0
   23.8700  -21.9800    0.0000 O   0  0
   25.0600  -25.4800    0.0000 C   0  0  2  0  0  0
   23.8700  -26.1800    0.0000 C   0  0
   26.2500  -26.1800    0.0000 C   0  0
   23.8700  -27.5800    0.0000 C   0  0
   27.5100  -25.4800    0.0000 O   0  0
   28.7000  -21.9800    0.0000 C   0  0
   27.5100  -21.2800    0.0000 O   0  0
   31.1500  -21.9800    0.0000 O   0  0
   18.9700  -17.7800    0.0000 C   0  0
   18.9700  -16.3800    0.0000 C   0  0
   20.1600  -15.6800    0.0000 C   0  0
   17.7800  -15.6800    0.0000 C   0  0
   22.5400  -14.2800    0.0000 C   0  0
   23.8000  -17.7800    0.0000 O   0  0
   26.1800  -17.7800    0.0000 C   0  0  2  0  0  0
   24.9900  -18.4800    0.0000 C   0  0
   27.3700  -18.4800    0.0000 O   0  0
   27.4400  -14.2800    0.0000 O   0  0
   29.8200  -14.2800    0.0000 C   0  0
   31.0100  -13.5800    0.0000 C   0  0
   31.0100  -12.1800    0.0000 C   0  0
   32.2000  -14.2800    0.0000 C   0  0
   31.0800  -17.7800    0.0000 O   0  0
   14.2100  -20.5800    0.0000 C   0  0
   12.9500  -19.8800    0.0000 C   0  0
   11.7600  -20.5800    0.0000 C   0  0
   10.5700  -19.8800    0.0000 C   0  0
    9.3100  -20.5800    0.0000 C   0  0
    8.1200  -19.8800    0.0000 C   0  0
   32.6900  -23.7300    0.0000 C   0  0  1  0  0  0
   33.8800  -22.4000    0.0000 N   0  0
   33.4600  -17.7800    0.0000 C   0  0
   32.2700  -18.4800    0.0000 O   0  0
   34.6500  -18.4800    0.0000 N   0  0
   34.6500  -19.8800    0.0000 C   0  0  1  0  0  0
   33.4600  -20.5800    0.0000 C   0  0
   32.2700  -19.8800    0.0000 O   0  0
   33.0400  -25.0600    0.0000 C   0  0
   34.3700  -25.4100    0.0000 C   0  0
   35.3500  -24.4300    0.0000 C   0  0
   34.7200  -26.7400    0.0000 C   0  0
   35.8653  -20.5751    0.0000 C   0  0
   37.0537  -19.8823    0.0000 O   0  0
   34.6753  -15.6849    0.0000 C   0  0
   35.8637  -16.3777    0.0000 C   0  0
   37.0601  -15.6935    0.0000 C   0  0
   35.8580  -17.7799    0.0000 C   0  0
   23.7553  -13.5849    0.0000 C   0  0
   23.7553  -12.1849    0.0000 O   0  0
   24.9451  -14.2753    0.0000 O   0  0
   21.0577  -20.6277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 24 36  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 26 40  2  0
 27 41  1  0
 41 42  1  0
 42 43  1  0
 29 44  2  0
 30 45  1  0
 45 46  1  0
 45 47  1  1
 46 48  1  0
 32 49  2  0
 33 50  1  1
 50 51  1  0
 35 52  2  0
 13 53  1  6
 53 54  1  0
 54 55  1  0
 54 56  1  0
  2 57  1  6
  3 58  2  0
  5 59  1  0
 59 60  1  0
 59 61  1  1
  6 62  2  0
  8 63  1  6
 63 64  1  0
 64 65  1  0
 64 66  1  0
  9 67  2  0
 20 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 35 74  1  0
 74 75  1  0
 11 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 80 75  1  0
 74 82  1  1
 82 83  1  0
 83 84  1  0
 83 85  1  0
 79 86  1  6
 86 87  1  0
 11 88  1  6
 88 89  1  0
 89 90  1  0
 89 91  1  0
 57 92  1  0
 92 93  1  0
 92 94  2  0
 41 95  1  1
M  END
> <Source_Id>
C15686

> <Synonyms>
Arthrofactin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Arthrofactin

> <Canonical_Smiles>
CCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@
@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)O1

> <MMDid>
11359

> <Molecular_Formula>
C64H111N11O20

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
11

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1353.800689

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
   18.6200  -21.7000    0.0000 C   0  0
   19.8100  -21.0000    0.0000 C   0  0  1  0  0  0
   21.0700  -21.7000    0.0000 C   0  0
   22.2600  -21.0000    0.0000 C   0  0  1  0  0  0
   23.4500  -21.7000    0.0000 C   0  0
   24.7100  -21.0000    0.0000 C   0  0  1  0  0  0
   25.9000  -21.7000    0.0000 C   0  0  2  0  0  0
   25.9000  -23.1000    0.0000 C   0  0
   27.0900  -23.8000    0.0000 C   0  0
   28.2800  -23.1000    0.0000 O   0  0
   27.0900  -25.2000    0.0000 O   0  0
   25.9000  -25.9000    0.0000 C   0  0  2  0  0  0
   24.7100  -25.2000    0.0000 C   0  0
   23.4500  -25.9000    0.0000 C   0  0
   22.2600  -25.2000    0.0000 C   0  0
   21.0700  -25.9000    0.0000 C   0  0
   19.8100  -25.2000    0.0000 C   0  0
   18.6200  -25.9000    0.0000 C   0  0
   18.6200  -23.1000    0.0000 C   0  0  2  0  0  0
   17.4300  -23.8000    0.0000 C   0  0
   19.8100  -23.8000    0.0000 C   0  0  1  0  0  0
   17.4300  -26.6000    0.0000 N   0  0
   21.0000  -23.1000    0.0000 O   0  0
   19.8100  -19.6000    0.0000 C   0  0
   22.2600  -19.6000    0.0000 C   0  0
   24.7100  -19.6000    0.0000 C   0  0
   27.0900  -21.0000    0.0000 O   0  0
   25.9000  -27.3000    0.0000 C   0  0  2  0  0  0
   24.7800  -28.1400    0.0000 C   0  0
   25.2000  -29.4000    0.0000 C   0  0
   26.6000  -29.4000    0.0000 C   0  0
   27.0200  -28.1400    0.0000 C   0  0  1  0  0  0
   28.3500  -27.6500    0.0000 C   0  0
   29.4000  -28.6300    0.0000 O   0  0
   28.6300  -26.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  1 19  1  0
 19 20  1  1
 19 21  1  0
 21 17  1  0
 18 22  3  0
 21 23  1  1
  2 24  1  6
  4 25  1  6
  6 26  1  6
  7 27  1  1
 28 12  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 32 33  1  6
 33 34  1  0
 33 35  2  0
M  END
> <Source_Id>
C15687

> <Synonyms>
Borrelidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Borrelidin

> <Canonical_Smiles>
C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H](C\C=C\C=C(\C#N)/[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(=O)O

> <MMDid>
11360

> <Molecular_Formula>
C28H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.309039

$$$$

  SciTegic01210910582D

 36 37  0  0  1  0            999 V2000
   32.5500  -25.9000    0.0000 C   0  0  1  0  0  0
   32.5500  -24.5000    0.0000 C   0  0
   31.3600  -23.8000    0.0000 C   0  0
   30.1000  -25.9000    0.0000 C   0  0
   31.3600  -26.6000    0.0000 C   0  0  2  0  0  0
   28.9100  -23.8000    0.0000 C   0  0
   27.7200  -25.9000    0.0000 C   0  0
   28.9100  -26.6000    0.0000 C   0  0
   25.2700  -24.5000    0.0000 O   0  0
   25.2700  -25.9000    0.0000 C   0  0
   26.4600  -26.6000    0.0000 C   0  0
   24.0800  -23.8000    0.0000 C   0  0
   22.8200  -24.5000    0.0000 C   0  0  1  0  0  0
   22.8200  -25.9000    0.0000 C   0  0
   24.0800  -26.6000    0.0000 N   0  0
   26.4600  -22.4000    0.0000 C   0  0
   25.2700  -21.7000    0.0000 C   0  0
   24.0800  -22.4000    0.0000 C   0  0
   28.9100  -22.4000    0.0000 C   0  0
   27.7200  -21.7000    0.0000 C   0  0
   31.3600  -22.4000    0.0000 C   0  0
   30.1000  -21.7000    0.0000 C   0  0
   31.3600  -28.0000    0.0000 C   0  0
   32.5500  -21.7000    0.0000 C   0  0
   21.6300  -23.8000    0.0000 C   0  0
   33.7400  -26.6000    0.0000 O   0  0
   34.9300  -24.5000    0.0000 O   0  0
   34.9300  -25.9000    0.0000 C   0  0  2  0  0  0
   36.1200  -26.6000    0.0000 C   0  0
   37.3800  -25.9000    0.0000 C   0  0  1  0  0  0
   37.3800  -24.5000    0.0000 C   0  0  1  0  0  0
   36.1200  -23.8000    0.0000 C   0  0  1  0  0  0
   36.1200  -22.4000    0.0000 C   0  0
   38.5700  -23.8000    0.0000 N   0  0
   39.7600  -24.5000    0.0000 C   0  0
   38.5700  -26.6000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  1  5  1  0
  7  8  1  0
  4  8  2  0
  9 10  2  0
 10 11  1  0
  7 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
  6 19  1  0
 19 20  2  0
 16 20  1  0
  3 21  2  0
 21 22  1  0
 19 22  1  0
  5 23  1  1
 21 24  1  0
 13 25  1  1
  1 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 28 26  1  6
 32 33  1  6
 31 34  1  1
 34 35  1  0
 30 36  1  1
M  END
> <Source_Id>
C15688

> <Synonyms>
Vicenistatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Vicenistatin

> <Canonical_Smiles>
CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C\C=C(/C)\C\C(=C\C=C\CC[C@H](C)CNC(=O)\C=C\C=C\[C@@H]2C)\C)O[C@@H]1C

> <MMDid>
11361

> <Molecular_Formula>
C30H48N2O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.361408

$$$$

  SciTegic01210910582D

 29 31  0  0  1  0            999 V2000
   15.1200  -16.5200    0.0000 C   0  0
   15.1200  -17.9200    0.0000 C   0  0
   16.3324  -18.6200    0.0000 C   0  0
   17.5449  -17.9200    0.0000 C   0  0
   17.5449  -16.5200    0.0000 C   0  0
   16.3324  -15.8200    0.0000 C   0  0
   13.9076  -18.6200    0.0000 N   0  3
   12.7121  -17.9296    0.0000 O   0  5
   13.9075  -20.0198    0.0000 O   0  0
   18.7824  -15.8200    0.0000 C   0  0
   19.9949  -16.5200    0.0000 C   0  0
   21.2073  -15.8200    0.0000 C   0  0
   22.4197  -16.5200    0.0000 C   0  0
   19.9949  -17.9198    0.0000 C   0  0
   22.5658  -17.9101    0.0000 C   0  0
   23.9331  -18.2008    0.0000 O   0  0
   24.6320  -16.9903    0.0000 C   0  0  2  0  0  0
   23.6967  -15.9515    0.0000 C   0  0
   26.0300  -16.8433    0.0000 C   0  0
   26.8692  -17.9980    0.0000 O   0  0
   28.2615  -17.8515    0.0000 C   0  0
   28.8308  -16.5724    0.0000 C   0  0
   27.9916  -15.4177    0.0000 C   0  0
   26.5993  -15.5642    0.0000 C   0  0
   25.7648  -14.4164    0.0000 C   0  0
   30.2302  -16.4250    0.0000 C   0  0
   28.5688  -14.1208    0.0000 O   0  0
   29.0902  -18.9918    0.0000 O   0  0
   30.5142  -18.8424    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 17 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 19 24  2  0
 24 25  1  0
 22 26  1  0
 23 27  2  0
 21 28  1  0
 28 29  1  0
M  CHG  2   7   1   8  -1
M  END
> <Source_Id>
C15689

> <Synonyms>
Aureothin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aureothin

> <Canonical_Smiles>
COC1=C(C)C(=O)C(=C(O1)[C@H]2C\C(=C\C(=C\c3ccc(cc3)[N+](=O)[O-])\C)\CO2)C

> <MMDid>
11362

> <Molecular_Formula>
C22H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.152539

$$$$

  SciTegic01210910582D

 53 57  0  0  1  0            999 V2000
   29.2600  -23.3800    0.0000 C   0  0  1  0  0  0
   31.0800  -22.0500    0.0000 C   0  0
   29.6800  -22.0500    0.0000 C   0  0
   30.3800  -24.2200    0.0000 O   0  0
   31.5000  -23.3800    0.0000 C   0  0  2  0  0  0
   32.9000  -23.3800    0.0000 C   0  0  2  0  0  0
   33.6000  -24.5700    0.0000 O   0  0
   35.0000  -24.5700    0.0000 C   0  0  2  0  0  0
   35.7000  -23.3800    0.0000 C   0  0  2  0  0  0
   35.0000  -22.1900    0.0000 C   0  0
   33.6000  -22.1900    0.0000 C   0  0
   26.8100  -23.3800    0.0000 C   0  0  1  0  0  0
   26.8100  -24.7800    0.0000 C   0  0
   28.0000  -25.4800    0.0000 C   0  0
   29.2600  -24.7800    0.0000 C   0  0  1  0  0  0
   28.0000  -22.6800    0.0000 O   0  0
   24.3600  -21.9800    0.0000 C   0  0  2  0  0  0
   24.3600  -23.3800    0.0000 C   0  0  2  0  0  0
   25.5500  -24.0800    0.0000 O   0  0
   26.8100  -21.9800    0.0000 C   0  0  1  0  0  0
   25.5500  -21.2800    0.0000 C   0  0
   23.1700  -24.0800    0.0000 C   0  0  2  0  0  0
   21.9100  -23.3800    0.0000 C   0  0
   20.7200  -24.0800    0.0000 C   0  0  2  0  0  0
   19.5300  -23.3800    0.0000 C   0  0  2  0  0  0
   18.2700  -24.0800    0.0000 C   0  0  1  0  0  0
   17.0800  -23.3800    0.0000 C   0  0  1  0  0  0
   23.1700  -25.4800    0.0000 C   0  0
   24.3600  -26.1800    0.0000 C   0  0
   21.9100  -21.9800    0.0000 O   0  0
   20.7200  -25.4800    0.0000 C   0  0
   19.5300  -21.9800    0.0000 O   0  0
   18.2700  -25.4800    0.0000 C   0  0
   17.0800  -21.9800    0.0000 C   0  0  2  0  0  0
   15.8900  -21.2800    0.0000 C   0  0
   14.6300  -21.9800    0.0000 C   0  0
   14.6300  -23.3800    0.0000 C   0  0  1  0  0  0
   15.8900  -24.0800    0.0000 O   0  0
   13.4400  -24.0800    0.0000 C   0  0  2  0  0  0
   12.2500  -23.3800    0.0000 C   0  0
   13.4400  -25.4800    0.0000 C   0  0
   14.6300  -26.1800    0.0000 C   0  0
   11.0600  -24.0800    0.0000 O   0  0
   12.2500  -21.9800    0.0000 O   0  0
   37.1000  -23.3800    0.0000 C   0  0
   37.8000  -24.5700    0.0000 C   0  0
   36.4000  -22.1900    0.0000 O   0  0
   28.0000  -21.2800    0.0000 C   0  0
   23.1700  -21.2800    0.0000 C   0  0
   18.2700  -21.2800    0.0000 C   0  0
   30.4500  -25.4800    0.0000 O   0  0
   31.5000  -24.7800    0.0000 C   0  0
   35.7000  -25.7600    0.0000 C   0  0
  2  3  1  0
  1  3  1  1
  1  4  1  0
  4  5  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  1
 13 14  2  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
 12 16  1  0
 17 18  1  0
 18 19  1  6
 19 12  1  0
 12 20  1  0
 20 21  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 28  1  1
 28 29  1  0
 23 30  2  0
 24 31  1  1
 25 32  1  6
 26 33  1  6
 27 34  1  0
 34 35  1  0
 35 36  1  0
 37 36  1  1
 37 38  1  0
 27 38  1  6
 37 39  1  0
 39 40  1  0
 39 41  1  1
 41 42  1  0
 40 43  1  0
 40 44  2  0
  9 45  1  6
 45 46  1  0
  9 47  1  1
 20 48  1  1
 17 49  1  1
 34 50  1  6
 15 51  1  6
  5 52  1  6
  8 53  1  6
M  END
> <Source_Id>
C15690

> <Synonyms>
Salinomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Salinomycin

> <Canonical_Smiles>
CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)O

> <MMDid>
11363

> <Molecular_Formula>
C42H70O11

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.491815

$$$$

  SciTegic01210910582D

 68 71  0  0  0  0            999 V2000
   24.5000  -14.7700    0.0000 O   0  0
   25.9000  -14.7700    0.0000 O   0  0
   26.6000  -13.5800    0.0000 C   0  0
   25.9000  -12.3200    0.0000 C   0  0
   24.5000  -12.3200    0.0000 N   0  0
   23.8000  -13.5800    0.0000 C   0  0
   26.6000  -15.9600    0.0000 O   0  0
   28.0000  -15.9600    0.0000 C   0  0
   28.7000  -14.7700    0.0000 C   0  0
   28.0000  -13.5800    0.0000 N   0  0
   25.9000  -17.2200    0.0000 O   0  0
   26.6000  -18.4100    0.0000 C   0  0
   28.0000  -18.4100    0.0000 C   0  0
   28.7000  -17.2200    0.0000 N   0  0
   24.5000  -17.2200    0.0000 O   0  0
   23.8000  -18.4100    0.0000 C   0  0
   24.5000  -19.6000    0.0000 C   0  0
   25.9000  -19.6000    0.0000 N   0  0
   21.7000  -17.4300    0.0000 C   0  0
   22.4000  -18.4100    0.0000 O   0  0
   22.4000  -13.5800    0.0000 C   0  0
   21.7000  -14.7700    0.0000 N   0  0
   20.3700  -15.1900    0.0000 C   0  0
   20.3700  -17.0100    0.0000 C   0  0
   22.4000  -16.0300    0.0000 C   0  0
   26.6000  -11.1300    0.0000 C   0  0
   28.0000  -11.1300    0.0000 C   0  0
   28.7000  -12.3200    0.0000 C   0  0
   21.7000  -12.3900    0.0000 C   0  0
   20.3000  -12.3900    0.0000 C   0  0
   19.6000  -11.1300    0.0000 C   0  0
   20.3000   -9.9400    0.0000 C   0  0
   19.6000   -8.6800    0.0000 C   0  0
   18.2000   -8.6800    0.0000 C   0  0
   17.5000   -9.9400    0.0000 C   0  0
   18.2000  -11.1300    0.0000 C   0  0
   17.5000   -7.4900    0.0000 O   0  0
   30.1000  -12.3200    0.0000 O   0  0
   30.1000  -14.7700    0.0000 C   0  0
   30.8000  -15.9600    0.0000 O   0  0
   30.8000  -13.5800    0.0000 C   0  0
   30.1000  -17.2200    0.0000 C   0  0
   28.7000  -19.6000    0.0000 C   0  0
   30.1000  -19.6000    0.0000 C   0  0
   30.8000  -20.8600    0.0000 C   0  0
   32.2000  -20.8600    0.0000 C   0  0
   32.9000  -19.6000    0.0000 C   0  0
   32.2000  -18.4100    0.0000 C   0  0
   30.8000  -18.4100    0.0000 C   0  0
   34.3000  -19.6000    0.0000 O   0  0
   35.0000  -20.7900    0.0000 C   0  0
   23.8000  -20.7900    0.0000 C   0  0
   22.4000  -20.7900    0.0000 C   0  0
   21.7000  -21.9800    0.0000 C   0  0
   24.5000  -21.9800    0.0000 C   0  0
   19.1800  -17.7100    0.0000 N   0  0
   17.9200  -17.0100    0.0000 C   0  0
   16.7300  -17.7100    0.0000 C   0  0
   17.9200  -15.6100    0.0000 O   0  0
   19.2500  -14.3500    0.0000 O   0  0
   15.5400  -17.0100    0.0000 C   0  0
   14.2800  -17.7100    0.0000 C   0  0
   13.0900  -17.0100    0.0000 C   0  0
   11.9000  -17.7100    0.0000 N   0  0
   13.0900  -15.6100    0.0000 O   0  0
   16.7300  -19.1100    0.0000 N   0  0
   15.5176  -19.8100    0.0000 C   0  0
   14.3221  -19.1196    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
  3 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 12 18  1  0
 19 20  1  0
 16 20  1  0
  6 21  1  0
 21 22  1  0
 23 22  1  0
 24 19  1  0
 23 24  1  0
 19 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
 34 37  1  0
 28 38  1  0
  9 39  1  0
 39 40  1  0
 39 41  1  0
 14 42  1  0
 13 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
 47 50  1  0
 50 51  1  0
 17 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 24 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 23 60  2  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 58 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Source_Id>
C15691

> <Synonyms>
Anabaenopeptilide 90A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anabaenopeptilide 90A

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N3C(O)CCC(NC(=O)C(CCc4ccc(O)cc4)NC(=O)C(NC(=O)C(CCC(=O)N)NC=O)C(C)OC1=O)C3=O

> <MMDid>
11364

> <Molecular_Formula>
C46H64N8O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
8

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.454202

$$$$

  SciTegic01210910582D

 68 71  0  0  0  0            999 V2000
   34.4400  -21.4900    0.0000 O   0  0
   35.8400  -21.4900    0.0000 O   0  0
   36.5400  -20.3000    0.0000 C   0  0
   35.8400  -19.0400    0.0000 C   0  0
   34.4400  -19.0400    0.0000 N   0  0
   33.7400  -20.3000    0.0000 C   0  0
   36.5400  -22.6100    0.0000 O   0  0
   37.9400  -22.6100    0.0000 C   0  0
   38.6400  -21.4900    0.0000 C   0  0
   37.9400  -20.3000    0.0000 N   0  0
   35.8400  -23.8700    0.0000 O   0  0
   36.5400  -25.0600    0.0000 C   0  0
   37.9400  -25.0600    0.0000 C   0  0
   38.6400  -23.8700    0.0000 N   0  0
   34.4400  -23.8700    0.0000 O   0  0
   33.7400  -25.0600    0.0000 C   0  0
   34.4400  -26.2500    0.0000 C   0  0
   35.8400  -26.2500    0.0000 N   0  0
   31.6400  -24.0800    0.0000 C   0  0
   32.3400  -25.0600    0.0000 O   0  0
   32.3400  -20.3000    0.0000 C   0  0
   31.6400  -21.4900    0.0000 N   0  0
   30.3100  -21.8400    0.0000 C   0  0
   30.3100  -23.6600    0.0000 C   0  0
   32.3400  -22.6800    0.0000 C   0  0
   36.5400  -17.8500    0.0000 C   0  0
   37.9400  -17.8500    0.0000 C   0  0
   38.6400  -19.0400    0.0000 C   0  0
   31.6400  -19.1100    0.0000 C   0  0
   30.2400  -19.1100    0.0000 C   0  0
   29.5400  -17.8500    0.0000 C   0  0
   30.2400  -16.6600    0.0000 C   0  0
   29.5400  -15.4000    0.0000 C   0  0
   28.1400  -15.4000    0.0000 C   0  0
   27.4400  -16.6600    0.0000 C   0  0
   28.1400  -17.8500    0.0000 C   0  0
   27.4400  -14.2100    0.0000 O   0  0
   40.0400  -19.0400    0.0000 O   0  0
   40.0400  -21.4900    0.0000 C   0  0
   40.7400  -22.6100    0.0000 O   0  0
   40.7400  -20.3000    0.0000 C   0  0
   40.0400  -23.8700    0.0000 C   0  0
   38.6400  -26.2500    0.0000 C   0  0
   40.0400  -26.2500    0.0000 C   0  0
   40.7400  -27.5100    0.0000 C   0  0
   42.1400  -27.5100    0.0000 C   0  0
   42.8400  -26.2500    0.0000 C   0  0
   42.1400  -25.0600    0.0000 C   0  0
   40.7400  -25.0600    0.0000 C   0  0
   44.2400  -26.2500    0.0000 O   0  0
   33.7400  -27.4400    0.0000 C   0  0
   32.3400  -27.4400    0.0000 C   0  0
   31.6400  -28.6300    0.0000 C   0  0
   34.4400  -28.6300    0.0000 C   0  0
   29.1200  -24.3600    0.0000 N   0  0
   27.8600  -23.6600    0.0000 C   0  0
   26.6700  -24.3600    0.0000 C   0  0
   27.8600  -22.2600    0.0000 O   0  0
   29.1900  -21.0700    0.0000 O   0  0
   25.4800  -23.6600    0.0000 C   0  0
   24.2900  -24.3600    0.0000 C   0  0
   23.1000  -23.6600    0.0000 C   0  0
   21.9100  -24.3600    0.0000 N   0  0
   23.1000  -22.2600    0.0000 O   0  0
   26.6700  -25.7600    0.0000 N   0  0
   25.4800  -26.4600    0.0000 C   0  0
   24.2900  -25.7600    0.0000 O   0  0
   42.8500  -28.7166    0.0000 Cl  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
  3 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 12 18  1  0
 19 20  1  0
 16 20  1  0
  6 21  1  0
 21 22  1  0
 23 22  1  0
 24 19  1  0
 23 24  1  0
 19 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
 34 37  1  0
 28 38  1  0
  9 39  1  0
 39 40  1  0
 39 41  1  0
 14 42  1  0
 13 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 44 49  1  0
 47 50  1  0
 17 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 24 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 23 59  2  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 57 65  1  0
 65 66  1  0
 66 67  2  0
 46 68  1  0
M  END
> <Source_Id>
C15692

> <Synonyms>
Anabaenopeptilide 90B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anabaenopeptilide 90B

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(C(C)O)N3C(O)CCC(NC(=O)C(CCc4ccc(O)cc4)NC(=O)C(NC(=O)C(CCC(=O)N)NC=O)C(C)OC1=O)C3=O

> <MMDid>
11365

> <Molecular_Formula>
C45H61ClN8O14

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
8

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.39957971

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   22.1900  -21.2800    0.0000 C   0  0
   22.1900  -22.6800    0.0000 C   0  0
   23.4024  -23.3800    0.0000 C   0  0
   24.6149  -22.6800    0.0000 C   0  0
   24.6149  -21.2800    0.0000 C   0  0
   23.4024  -20.5800    0.0000 C   0  0
   25.8524  -20.5800    0.0000 C   0  0
   27.0649  -21.2800    0.0000 C   0  0  2  0  0  0
   28.2773  -20.5800    0.0000 N   0  0
   29.4897  -21.2800    0.0000 C   0  0
   30.7022  -20.5800    0.0000 C   0  0
   27.0649  -22.6800    0.0000 C   0  0
   25.9489  -23.4911    0.0000 N   0  0
   26.3754  -24.8031    0.0000 C   0  0
   27.7550  -24.8029    0.0000 C   0  0
   28.1811  -23.4907    0.0000 S   0  0
   28.2773  -19.1800    0.0000 C   0  0
   29.4897  -22.6799    0.0000 O   0  0
   32.1022  -20.5800    0.0000 C   0  0
   33.3424  -21.2800    0.0000 C   0  0
   34.5549  -20.5800    0.0000 C   0  0  1  0  0  0
   32.4595  -19.2193    0.0000 O   0  0
   31.4901  -18.2600    0.0000 C   0  0
   35.7860  -21.2910    0.0000 C   0  0
   34.5550  -19.1802    0.0000 C   0  0
   36.9984  -21.9910    0.0000 Cl  0  0
   36.4860  -20.0786    0.0000 Cl  0  0
   35.0860  -22.5035    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  1  0
  9 17  1  0
 10 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 21 24  1  0
 21 25  1  6
 24 26  1  0
 24 27  1  0
 24 28  1  0
M  END
> <Source_Id>
C15693

> <Synonyms>
Barbamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Barbamide

> <Canonical_Smiles>
CO\C(=C\C(=O)N(C)[C@@H](Cc1ccccc1)c2nccs2)\C[C@H](C)C(Cl)(Cl)Cl

> <MMDid>
11366

> <Molecular_Formula>
C20H23Cl3N2O2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.05458213

$$$$

  SciTegic01210910582D

 33 34  0  0  1  0            999 V2000
   10.9200  -12.5300    0.0000 C   0  0
   10.9200  -11.1300    0.0000 C   0  0
   12.1800  -13.2300    0.0000 C   0  0
   13.3700  -12.5300    0.0000 C   0  0
   14.5600  -13.2300    0.0000 C   0  0  2  0  0  0
   15.8200  -12.5300    0.0000 C   0  0
   15.8200  -11.1300    0.0000 C   0  0
   17.0100  -10.4300    0.0000 C   0  0
   18.2000  -11.1300    0.0000 C   0  0
   19.4600  -10.4300    0.0000 C   0  0
   20.6500  -11.1300    0.0000 C   0  0
   20.6500  -12.5300    0.0000 C   0  0  1  0  0  0
   21.9100  -13.2300    0.0000 C   0  0  1  0  0  0
   21.9100  -14.6300    0.0000 C   0  0  2  0  0  0
   20.6500  -15.3300    0.0000 C   0  0
   19.4600  -14.6300    0.0000 C   0  0
   18.2000  -15.3300    0.0000 C   0  0  2  0  0  0
   17.0100  -14.6300    0.0000 C   0  0
   15.8200  -15.4000    0.0000 C   0  0
   14.5600  -14.7000    0.0000 O   0  0
   15.8200  -16.8000    0.0000 O   0  0
   23.1000  -12.5300    0.0000 O   0  0
   20.6500  -16.7300    0.0000 O   0  0
   23.1000  -15.3300    0.0000 C   0  0
   13.3700  -11.1300    0.0000 C   0  0
   18.2000  -16.8000    0.0000 O   0  0
   20.3000  -13.9300    0.0000 C   0  0
   18.4100  -13.9300    0.0000 C   0  0
    7.3500  -11.8300    0.0000 C   0  0
    8.7500  -11.8300    0.0000 C   0  0
    9.5900  -13.0200    0.0000 N   0  0
    9.5900  -10.7100    0.0000 S   0  0
   19.3200  -12.8800    0.0000 C   0  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  1  3  1  0
 19 21  2  0
 10 11  1  0
 13 22  1  6
  5  6  1  0
 15 23  2  0
 11 12  1  0
 14 24  1  1
  1  2  2  0
  4 25  1  0
 12 13  1  0
  6  7  1  0
 17 26  1  1
  5 20  1  0
 13 14  1  0
 16 27  1  0
  3  4  2  0
 16 28  1  0
 14 15  1  0
  7  8  2  0
 29 30  1  0
 15 16  1  0
 30 31  2  0
 32 30  1  0
  2 32  1  0
  1 31  1  0
 16 17  1  0
 12 33  1  1
  8  9  1  0
 17 18  1  0
  5  4  1  6
M  END
> <Source_Id>
C15694

> <Synonyms>
Epothilone C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Epothilone C

> <Canonical_Smiles>
C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c2csc(C)n2)\C

> <MMDid>
11367

> <Molecular_Formula>
C26H39NO5S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.254895

$$$$

  SciTegic01210910582D

 89 98  0  0  1  0            999 V2000
   31.0800  -17.3600    0.0000 C   0  0
   31.0800  -18.7600    0.0000 C   0  0
   32.2700  -19.4600    0.0000 C   0  0
   33.5300  -18.7600    0.0000 C   0  0
   33.5300  -17.3600    0.0000 C   0  0
   32.2700  -16.6600    0.0000 C   0  0
   34.9300  -17.3600    0.0000 C   0  0
   34.9300  -18.7600    0.0000 C   0  0
   36.1200  -19.4600    0.0000 C   0  0
   37.3800  -18.7600    0.0000 C   0  0
   37.3800  -17.3600    0.0000 C   0  0
   36.1200  -16.6600    0.0000 C   0  0
   38.7100  -19.1800    0.0000 C   0  0
   39.5500  -18.0600    0.0000 C   0  0
   38.7100  -16.9400    0.0000 N   0  0
   32.2700  -21.6300    0.0000 C   0  0  1  0  0  0
   33.4600  -22.3300    0.0000 N   0  0
   31.0800  -22.3300    0.0000 C   0  0
   34.6500  -21.6300    0.0000 C   0  0
   35.8400  -22.3300    0.0000 C   0  0  1  0  0  0
   34.6500  -20.2300    0.0000 O   0  0
   37.0300  -21.6300    0.0000 N   0  0
   35.8400  -23.7300    0.0000 C   0  0
   38.2200  -22.3300    0.0000 C   0  0
   39.4100  -21.6300    0.0000 C   0  0  1  0  0  0
   38.2200  -23.7300    0.0000 O   0  0
   29.8900  -21.6300    0.0000 N   0  0
   31.0800  -23.7300    0.0000 O   0  0
   28.7000  -22.3300    0.0000 C   0  0  1  0  0  0
   27.5100  -21.6300    0.0000 C   0  0
   28.7000  -23.7300    0.0000 C   0  0
   26.3200  -22.3300    0.0000 N   0  0
   27.5100  -20.2300    0.0000 O   0  0
   25.1300  -21.6300    0.0000 C   0  0  1  0  0  0
   25.1300  -20.2300    0.0000 C   0  0
   39.4100  -20.2300    0.0000 C   0  0
   29.8900  -16.6600    0.0000 O   0  0
   28.7000  -17.3600    0.0000 C   0  0
   27.5100  -16.6600    0.0000 C   0  0
   26.2500  -17.3600    0.0000 C   0  0
   26.2500  -18.7600    0.0000 C   0  0
   27.4400  -19.4600    0.0000 C   0  0
   28.7000  -18.7600    0.0000 C   0  0
   32.2700  -15.2600    0.0000 O   0  0
   27.5100  -24.4300    0.0000 C   0  0
   27.5100  -25.8300    0.0000 C   0  0
   28.7000  -26.5300    0.0000 C   0  0
   29.8900  -25.8300    0.0000 C   0  0
   29.8900  -24.4300    0.0000 C   0  0
   34.6500  -24.4300    0.0000 C   0  0
   34.6500  -25.8300    0.0000 C   0  0
   35.8400  -26.5300    0.0000 C   0  0
   37.0300  -25.8300    0.0000 C   0  0
   37.0300  -24.4300    0.0000 C   0  0
   23.9400  -22.3300    0.0000 C   0  0
   22.7500  -21.6300    0.0000 N   0  0
   23.9400  -23.7300    0.0000 O   0  0
   21.5600  -22.3300    0.0000 C   0  0  1  0  0  0
   20.3700  -21.6300    0.0000 C   0  0
   19.1800  -22.3300    0.0000 O   0  0
   20.3700  -20.2300    0.0000 O   0  0
   21.5600  -23.7300    0.0000 C   0  0
   26.3200  -26.5300    0.0000 Cl  0  0
   28.7000  -27.9300    0.0000 O   0  0
   31.0800  -26.5300    0.0000 Cl  0  0
   33.4600  -26.5300    0.0000 Cl  0  0
   35.8400  -27.9300    0.0000 O   0  0
   38.2200  -26.5300    0.0000 Cl  0  0
   40.6000  -22.3300    0.0000 N   0  0
   41.7900  -21.6300    0.0000 C   0  0
   42.9800  -22.3300    0.0000 C   0  0
   41.7900  -20.2300    0.0000 O   0  0
   44.1700  -21.6300    0.0000 C   0  0
   42.9800  -23.7300    0.0000 O   0  0
   44.1700  -20.2300    0.0000 C   0  0
   45.3600  -22.3300    0.0000 C   0  0
   46.6200  -21.6300    0.0000 C   0  0
   46.6200  -20.2300    0.0000 C   0  0
   45.3600  -19.5300    0.0000 C   0  0
   47.8100  -19.5300    0.0000 O   0  0
   45.3600  -18.1300    0.0000 Cl  0  0
   47.8100  -22.3300    0.0000 Cl  0  0
   26.3200  -23.7300    0.0000 C   0  0
   20.3700  -24.4300    0.0000 C   0  0
   20.3700  -25.8300    0.0000 C   0  0
   21.5600  -26.5300    0.0000 C   0  0
   22.8200  -25.8300    0.0000 C   0  0
   22.8200  -24.4300    0.0000 C   0  0
   21.5428  -27.9299    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  1  1
 16 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  1
 20 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 16  3  1  0
 18 27  1  0
 18 28  2  0
 29 27  1  6
 30 29  1  0
 29 31  1  0
 30 32  1  0
 30 33  2  0
 34 32  1  6
 34 35  1  0
 25 36  1  0
  1 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 35  1  0
 13 36  1  0
  6 44  1  0
 31 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 31 49  2  0
 23 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 23 54  2  0
 34 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 58 62  1  6
 46 63  1  0
 47 64  1  0
 48 65  1  0
 51 66  1  0
 52 67  1  0
 53 68  1  0
 25 69  1  1
 69 70  1  0
 70 71  1  0
 70 72  2  0
 71 73  1  0
 71 74  2  0
 75 73  2  0
 73 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 75 79  1  0
 78 80  1  0
 79 81  1  0
 77 82  1  0
 32 83  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 62  2  0
 84 62  1  0
 86 89  1  0
M  END
> <Source_Id>
C15695

> <Synonyms>
Complestatin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Complestatin

> <Canonical_Smiles>
CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c8cc(Cl)c(O)c(Cl)c8)c9cc(Cl)c(O)c(Cl)c9)c[nH]c6c5)cc2)C(=O)N[C@@H](C(=O)O)c%10ccc
(O)cc%10

> <MMDid>
11368

> <Molecular_Formula>
C61H45Cl6N7O15

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1325.11048426

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   37.3264  -25.9615    0.0000 C   0  0
   38.7318  -25.9615    0.0000 C   0  0
   39.5750  -27.0858    0.0000 S   0  0
   40.9101  -26.6642    0.0000 C   0  0
   40.9101  -25.2589    0.0000 C   0  0
   39.5750  -24.8373    0.0000 N   0  0
   36.4832  -24.8373    0.0000 C   0  0
   35.1481  -25.2589    0.0000 S   0  0
   35.1481  -26.6642    0.0000 C   0  0
   36.4832  -27.0858    0.0000 N   0  0
   42.1046  -24.5562    0.0000 C   0  0
   43.3694  -25.2589    0.0000 C   0  0
   44.5639  -24.5562    0.0000 C   0  0  1  0  0  0
   45.7585  -25.2589    0.0000 C   0  0  2  0  0  0
   44.5639  -23.1509    0.0000 O   0  0
   46.9530  -24.5562    0.0000 C   0  0
   48.1476  -25.2589    0.0000 C   0  0
   43.3694  -22.4482    0.0000 C   0  0
   46.9530  -23.1509    0.0000 O   0  0
   45.7585  -26.6642    0.0000 C   0  0
   48.1476  -26.6642    0.0000 C   0  0
   49.3421  -27.3669    0.0000 O   0  0
   46.9530  -27.3669    0.0000 O   0  0
   48.1476  -22.4482    0.0000 C   0  0
   34.0147  -27.4950    0.0000 C   0  0
   32.7408  -26.9341    0.0000 C   0  0
   34.1687  -28.9053    0.0000 C   0  0
   50.5649  -26.6742    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 14 16  1  0
 16 17  2  0
 15 18  1  0
 16 19  1  0
 14 20  1  6
 17 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
  9 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
M  END
> <Source_Id>
C15696

> <Synonyms>
Melithiazol A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melithiazol A

> <Canonical_Smiles>
CO[C@@H](\C=C\c1csc(n1)C2CSC(=N2)C(=C)C)[C@@H](C)\C(=C/C(=O)OC)\OC

> <MMDid>
11369

> <Molecular_Formula>
C20H26N2O4S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.1334

$$$$

  SciTegic01210910582D

 77 80  0  0  1  0            999 V2000
   26.2500  -19.5300    0.0000 C   0  0  2  0  0  0
   26.2500  -20.9300    0.0000 N   0  0
   27.4400  -21.6300    0.0000 C   0  0
   28.7000  -20.9300    0.0000 O   0  0
   28.7000  -19.5300    0.0000 O   0  0
   27.4400  -18.8300    0.0000 C   0  0
   29.8900  -18.8300    0.0000 O   0  0
   29.8900  -17.4300    0.0000 C   0  0
   28.7000  -16.7300    0.0000 C   0  0  1  0  0  0
   27.4400  -17.4300    0.0000 N   0  0
   32.3400  -17.4300    0.0000 C   0  0
   31.0800  -16.7300    0.0000 O   0  0
   34.7200  -18.8300    0.0000 O   0  0
   34.7200  -17.4300    0.0000 C   0  0
   33.5300  -16.7300    0.0000 C   0  0  1  0  0  0
   35.9800  -19.5300    0.0000 O   0  0
   37.1700  -18.8300    0.0000 C   0  0
   37.1700  -17.4300    0.0000 C   0  0  1  0  0  0
   35.9800  -16.7300    0.0000 N   0  0
   38.2200  -16.5200    0.0000 C   0  0
   37.6600  -15.1900    0.0000 C   0  0  1  0  0  0
   36.2600  -15.3300    0.0000 C   0  0
   35.9800  -20.9300    0.0000 O   0  0
   37.1700  -21.6300    0.0000 C   0  0
   38.3600  -20.9300    0.0000 C   0  0  1  0  0  0
   38.3600  -19.5300    0.0000 N   0  0
   34.7200  -23.0300    0.0000 O   0  0
   35.9800  -23.7300    0.0000 C   0  0
   37.1700  -23.0300    0.0000 C   0  0
   33.5300  -25.1300    0.0000 C   0  0
   34.7200  -25.8300    0.0000 C   0  0  1  0  0  0
   35.9800  -25.1300    0.0000 N   0  0
   28.3500  -15.3300    0.0000 C   0  0
   27.0200  -15.1900    0.0000 C   0  0
   26.3900  -16.5200    0.0000 C   0  0
   27.4400  -23.0300    0.0000 C   0  0  1  0  0  0
   28.7000  -23.7300    0.0000 N   0  0
   33.5300  -23.7300    0.0000 O   0  0
   31.0800  -25.1300    0.0000 C   0  0
   32.3400  -25.8300    0.0000 N   0  0
   30.4500  -23.6600    0.0000 C   0  0
   31.1500  -22.4700    0.0000 O   0  0
   39.5500  -21.6300    0.0000 C   0  0
   40.7400  -20.9300    0.0000 C   0  0
   41.9300  -21.6300    0.0000 C   0  0
   40.7400  -19.5300    0.0000 C   0  0
   38.3600  -14.0000    0.0000 C   0  0
   33.5300  -15.3300    0.0000 N   0  0
   32.3400  -14.6300    0.0000 C   0  0
   31.1500  -15.3300    0.0000 O   0  0
   32.3400  -13.2300    0.0000 C   0  0  1  0  0  0
   31.1500  -12.5300    0.0000 N   0  0
   33.5300  -12.5300    0.0000 C   0  0  2  0  0  0
   34.7200  -13.2300    0.0000 C   0  0
   33.5300  -11.1300    0.0000 C   0  0
   29.9600  -13.2300    0.0000 C   0  0
   28.7700  -12.5300    0.0000 C   0  0
   29.9600  -14.6300    0.0000 O   0  0
   27.5800  -13.2300    0.0000 C   0  0
   26.3900  -12.5300    0.0000 C   0  0
   25.0600  -18.8300    0.0000 C   0  0
   23.8700  -19.5300    0.0000 C   0  0
   22.6800  -18.8300    0.0000 C   0  0
   21.4200  -19.5300    0.0000 C   0  0
   21.4200  -20.9300    0.0000 C   0  0
   22.6100  -21.6300    0.0000 C   0  0
   23.8700  -20.9300    0.0000 C   0  0
   20.2300  -21.6300    0.0000 O   0  0
   26.2500  -23.7300    0.0000 C   0  0
   26.2500  -25.1300    0.0000 C   0  0
   25.0600  -25.8300    0.0000 N   0  0
   27.4400  -25.8300    0.0000 O   0  0
   34.7200  -27.2300    0.0000 C   0  0
   35.9100  -27.9300    0.0000 C   0  0
   37.1000  -27.2300    0.0000 C   0  0
   35.9100  -29.3300    0.0000 C   0  0
   35.9381  -12.5399    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
  8 12  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 18 20  1  1
 20 21  1  0
 21 22  1  0
 19 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 17 26  1  0
 27 28  2  0
 28 29  1  0
 24 29  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
  9 33  1  1
 33 34  1  0
 34 35  1  0
 10 35  1  0
  3 36  1  0
 36 37  1  0
 30 38  2  0
 39 40  1  0
 30 40  1  0
 37 41  1  0
 41 39  1  0
 41 42  2  0
 25 43  1  1
 43 44  1  0
 44 45  1  0
 44 46  1  0
 21 47  1  1
 15 48  1  6
 48 49  1  0
 49 50  2  0
 51 49  1  1
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  1
 52 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
  1 61  1  1
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 62 67  1  0
 65 68  1  0
 36 69  1  1
 69 70  1  0
 70 71  1  0
 70 72  2  0
 31 73  1  1
 73 74  1  0
 74 75  1  0
 74 76  1  0
 54 77  1  0
M  END
> <Source_Id>
C15697

> <Synonyms>
Nostopeptolide A1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nostopeptolide A1

> <Canonical_Smiles>
CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4C[C@H](C)CN4C1=O

> <MMDid>
11370

> <Molecular_Formula>
C53H80N10O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1080.58555

$$$$

  SciTegic01210910582D

 76 79  0  0  1  0            999 V2000
   23.0300  -22.1900    0.0000 C   0  0  2  0  0  0
   23.0300  -23.5900    0.0000 N   0  0
   24.2200  -24.2900    0.0000 C   0  0
   25.4800  -23.5900    0.0000 O   0  0
   25.4800  -22.1900    0.0000 O   0  0
   24.2200  -21.4900    0.0000 C   0  0
   26.6700  -21.4900    0.0000 O   0  0
   26.6700  -20.0900    0.0000 C   0  0
   25.4800  -19.3900    0.0000 C   0  0  1  0  0  0
   24.2200  -20.0900    0.0000 N   0  0
   29.1200  -20.0900    0.0000 C   0  0
   27.8600  -19.3900    0.0000 O   0  0
   31.5000  -21.4900    0.0000 O   0  0
   31.5000  -20.0900    0.0000 C   0  0
   30.3100  -19.3900    0.0000 C   0  0  1  0  0  0
   32.6900  -22.1900    0.0000 O   0  0
   33.8800  -21.4900    0.0000 C   0  0
   33.8800  -20.0900    0.0000 C   0  0  1  0  0  0
   32.6900  -19.3900    0.0000 N   0  0
   34.9300  -19.1800    0.0000 C   0  0
   34.3700  -17.8500    0.0000 C   0  0  1  0  0  0
   32.9700  -17.9900    0.0000 C   0  0
   32.6900  -23.5900    0.0000 O   0  0
   33.8800  -24.2900    0.0000 C   0  0
   35.0700  -23.5900    0.0000 C   0  0  1  0  0  0
   35.0700  -22.1900    0.0000 N   0  0
   31.5000  -25.6900    0.0000 O   0  0
   32.6900  -26.3900    0.0000 C   0  0
   33.8800  -25.6900    0.0000 C   0  0
   30.3100  -27.7900    0.0000 C   0  0
   31.5000  -28.4900    0.0000 C   0  0  1  0  0  0
   32.6900  -27.7900    0.0000 N   0  0
   25.1300  -17.9900    0.0000 C   0  0
   23.8000  -17.8500    0.0000 C   0  0
   23.1700  -19.1800    0.0000 C   0  0
   24.2200  -25.6900    0.0000 C   0  0  1  0  0  0
   25.4800  -26.3900    0.0000 N   0  0
   30.3100  -26.3900    0.0000 O   0  0
   27.8600  -27.7900    0.0000 C   0  0
   29.1200  -28.4900    0.0000 N   0  0
   27.2300  -26.3200    0.0000 C   0  0
   27.9300  -25.1300    0.0000 O   0  0
   36.2600  -24.2900    0.0000 C   0  0
   37.4500  -23.5900    0.0000 C   0  0
   38.6400  -24.2900    0.0000 C   0  0
   37.4500  -22.1900    0.0000 C   0  0
   35.0700  -16.6600    0.0000 C   0  0
   30.3100  -17.9900    0.0000 N   0  0
   29.1200  -17.2900    0.0000 C   0  0
   27.9300  -17.9900    0.0000 O   0  0
   29.1200  -15.8900    0.0000 C   0  0  1  0  0  0
   27.9300  -15.1900    0.0000 N   0  0
   30.3100  -15.1900    0.0000 C   0  0
   31.5000  -15.8900    0.0000 C   0  0
   30.3100  -13.8600    0.0000 C   0  0
   26.7400  -15.8900    0.0000 C   0  0
   25.5500  -15.1900    0.0000 C   0  0
   26.7400  -17.2900    0.0000 O   0  0
   24.3600  -15.8900    0.0000 C   0  0
   23.1700  -15.1900    0.0000 C   0  0
   21.8400  -21.4900    0.0000 C   0  0
   20.6500  -22.1900    0.0000 C   0  0
   19.4600  -21.4900    0.0000 C   0  0
   18.2000  -22.1900    0.0000 C   0  0
   18.2000  -23.5900    0.0000 C   0  0
   19.3900  -24.2900    0.0000 C   0  0
   20.6500  -23.5900    0.0000 C   0  0
   17.0100  -24.2900    0.0000 O   0  0
   23.0300  -26.3900    0.0000 C   0  0
   23.0300  -27.7900    0.0000 C   0  0
   21.8400  -28.4900    0.0000 N   0  0
   24.2200  -28.4900    0.0000 O   0  0
   31.5000  -29.8900    0.0000 C   0  0
   32.6200  -30.5900    0.0000 C   0  0
   33.8100  -29.8900    0.0000 C   0  0
   32.6200  -31.9900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
  8 12  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 18 20  1  1
 20 21  1  0
 21 22  1  0
 19 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 17 26  1  0
 27 28  2  0
 28 29  1  0
 24 29  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
  9 33  1  1
 33 34  1  0
 34 35  1  0
 10 35  1  0
  3 36  1  0
 36 37  1  0
 30 38  2  0
 39 40  1  0
 30 40  1  0
 37 41  1  0
 41 39  1  0
 41 42  2  0
 25 43  1  1
 43 44  1  0
 44 45  1  0
 44 46  1  0
 21 47  1  1
 15 48  1  6
 48 49  1  0
 49 50  2  0
 51 49  1  1
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 52 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
  1 61  1  1
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 62 67  1  0
 65 68  1  0
 36 69  1  1
 69 70  1  0
 70 71  1  0
 70 72  2  0
 31 73  1  1
 73 74  1  0
 74 75  1  0
 74 76  1  0
M  END
> <Source_Id>
C15698

> <Synonyms>
Nostopeptolide A2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nostopeptolide A2

> <Canonical_Smiles>
CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4C[C@H](C)CN4C1=O

> <MMDid>
11371

> <Molecular_Formula>
C52H78N10O14

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1066.5699

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   19.0904  -26.0035    0.0000 O   0  0
   20.3030  -26.7108    0.0000 C   0  0
   21.5156  -26.0035    0.0000 C   0  0  2  0  0  0
   20.3030  -28.1255    0.0000 O   0  0
   22.7282  -26.7108    0.0000 C   0  0
   21.5156  -24.5888    0.0000 N   0  0
   23.9408  -26.0035    0.0000 C   0  0
   25.0523  -26.7108    0.0000 C   0  0
   26.2649  -26.0035    0.0000 N   0  0
   25.0523  -28.1255    0.0000 O   0  0
   27.4775  -26.7108    0.0000 C   0  0
   28.6901  -26.0035    0.0000 C   0  0
   29.9027  -26.7108    0.0000 C   0  0
   31.1154  -26.0035    0.0000 C   0  0
   32.3280  -26.7108    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  1
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
C15699

> <Synonyms>
gamma-L-Glutamylputrescine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-L-Glutamylputrescine

> <Canonical_Smiles>
NCCCCNC(=O)CC[C@H](N)C(=O)O

> <MMDid>
11372

> <Molecular_Formula>
C9H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.142642

$$$$

  SciTegic01210910582D

 15 14  0  0  1  0            999 V2000
   19.0904  -26.0035    0.0000 O   0  0
   20.3030  -26.7108    0.0000 C   0  0
   21.5156  -26.0035    0.0000 C   0  0  2  0  0  0
   20.3030  -28.1255    0.0000 O   0  0
   22.7282  -26.7108    0.0000 C   0  0
   21.5156  -24.5888    0.0000 N   0  0
   23.9408  -26.0035    0.0000 C   0  0
   25.0523  -26.7108    0.0000 C   0  0
   26.2649  -26.0035    0.0000 N   0  0
   25.0523  -28.1255    0.0000 O   0  0
   27.4775  -26.7108    0.0000 C   0  0
   28.6901  -26.0035    0.0000 C   0  0
   29.9027  -26.7108    0.0000 C   0  0
   31.1154  -26.0035    0.0000 C   0  0
   32.3280  -26.7108    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  1
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source_Id>
C15700

> <Synonyms>
gamma-Glutamyl-gamma-aminobutyraldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Glutamyl-gamma-aminobutyraldehyde

> <Canonical_Smiles>
N[C@@H](CCC(=O)NCCCC=O)C(=O)O

> <MMDid>
11373

> <Molecular_Formula>
C9H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.111008

$$$$

  SciTegic01210910582D

 35 35  0  0  0  0            999 V2000
   22.9600  -17.9900    0.0000 O   0  0
   24.2200  -18.6900    0.0000 C   0  0
   25.4100  -17.9900    0.0000 C   0  0
   26.6000  -18.6900    0.0000 N   0  0
   27.8600  -17.9900    0.0000 C   0  0
   29.0500  -18.6900    0.0000 N   0  0
   30.2400  -17.9900    0.0000 C   0  0
   31.5000  -18.6900    0.0000 C   0  0
   32.6900  -17.9900    0.0000 N   0  0
   33.8800  -18.6900    0.0000 C   0  0
   33.8800  -20.0900    0.0000 C   0  0
   35.1400  -20.7900    0.0000 N   0  0
   36.3300  -20.0900    0.0000 C   0  0
   36.3300  -18.6900    0.0000 C   0  0
   35.1400  -17.9900    0.0000 C   0  0
   38.4300  -17.1500    0.0000 C   0  0
   37.7300  -18.3400    0.0000 C   0  0
   34.7900  -16.6600    0.0000 C   0  0
   35.5600  -15.4700    0.0000 C   0  0
   36.8900  -15.1200    0.0000 C   0  0
   38.0800  -15.8200    0.0000 N   0  0
   39.8300  -17.2900    0.0000 O   0  0
   37.5453  -20.7851    0.0000 C   0  0
   38.7337  -20.0923    0.0000 C   0  0
   37.5511  -22.1897    0.0000 C   0  0
   32.6734  -20.8000    0.0000 O   0  0
   31.5172  -20.0899    0.0000 O   0  0
   30.2228  -16.5901    0.0000 C   0  0
   29.0149  -15.9124    0.0000 C   0  0
   31.4392  -15.8676    0.0000 C   0  0
   27.8772  -16.5901    0.0000 O   0  0
   25.4100  -16.5900    0.0000 C   0  0
   26.6224  -15.8900    0.0000 C   0  0
   24.1976  -15.8900    0.0000 C   0  0
   24.2372  -20.0899    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 16 22  2  0
 17 14  2  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 11 26  2  0
  8 27  2  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
  5 31  2  0
  3 32  1  0
 32 33  1  0
 32 34  1  0
  2 35  2  0
M  END
> <Source_Id>
C15701

> <Synonyms>
Syringolin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Syringolin A

> <Canonical_Smiles>
CC(C)C(NC(=O)NC(C(C)C)C(=O)NC1\C=C\CCNC(=O)\C=C\C(NC1=O)C(C)C)C(=O)O

> <MMDid>
11374

> <Molecular_Formula>
C24H39N5O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.290035

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   23.1000  -25.6200    0.0000 C   0  0
   23.1000  -27.0200    0.0000 C   0  0
   24.2900  -27.7200    0.0000 N   0  0
   25.5500  -27.0200    0.0000 C   0  0  2  0  0  0
   25.5500  -25.6200    0.0000 C   0  0
   24.2900  -24.9200    0.0000 C   0  0
   26.7400  -27.7200    0.0000 C   0  0
   28.0000  -27.0200    0.0000 N   0  0
   29.1900  -27.7200    0.0000 C   0  0  2  0  0  0
   30.3800  -27.0200    0.0000 C   0  0
   31.6400  -27.7200    0.0000 N   0  0
   32.8300  -27.0200    0.0000 C   0  0  2  0  0  0
   34.0200  -27.7200    0.0000 C   0  0
   35.2800  -27.0200    0.0000 C   0  0  2  0  0  0
   36.4700  -27.7200    0.0000 C   0  0
   26.7400  -29.1200    0.0000 O   0  0
   24.2900  -29.1200    0.0000 C   0  0
   29.1900  -29.1200    0.0000 C   0  0  1  0  0  0
   30.3800  -29.8200    0.0000 C   0  0
   28.0000  -29.8200    0.0000 C   0  0
   28.0000  -31.2200    0.0000 C   0  0
   30.3800  -25.6200    0.0000 O   0  0
   31.6400  -29.1200    0.0000 C   0  0
   32.8300  -29.8200    0.0000 O   0  0
   32.8300  -31.2200    0.0000 C   0  0
   31.6400  -31.9200    0.0000 O   0  0
   34.0200  -31.9200    0.0000 C   0  0
   34.0200  -33.3200    0.0000 C   0  0
   32.8300  -34.0200    0.0000 C   0  0
   35.2100  -34.0200    0.0000 C   0  0
   32.8300  -25.6200    0.0000 C   0  0
   34.0200  -24.9200    0.0000 C   0  0
   31.6400  -24.9200    0.0000 C   0  0
   35.2800  -25.6200    0.0000 O   0  0
   36.4700  -24.9200    0.0000 C   0  0
   37.6600  -25.6200    0.0000 C   0  0
   36.4700  -23.5200    0.0000 O   0  0
   36.8900  -29.0500    0.0000 S   0  0
   38.2900  -29.0500    0.0000 C   0  0
   38.7100  -27.7200    0.0000 C   0  0
   37.5900  -26.8800    0.0000 N   0  0
   39.9000  -27.0200    0.0000 C   0  0
   41.1600  -27.7200    0.0000 N   0  0
   42.3500  -27.0200    0.0000 C   0  0  2  0  0  0
   43.5400  -27.7200    0.0000 C   0  0
   39.9000  -25.6200    0.0000 O   0  0
   42.3500  -25.6200    0.0000 C   0  0
   43.5400  -24.9200    0.0000 C   0  0
   44.7300  -25.6200    0.0000 C   0  0
   45.9900  -24.9200    0.0000 C   0  0
   45.9900  -23.5200    0.0000 C   0  0
   44.8000  -22.8200    0.0000 C   0  0
   43.5400  -23.5200    0.0000 C   0  0
   47.1800  -22.8200    0.0000 O   0  0
   43.5400  -29.1200    0.0000 C   0  0  1  0  0  0
   44.7300  -29.8200    0.0000 C   0  0
   42.3500  -29.8200    0.0000 C   0  0
   44.7300  -31.2200    0.0000 O   0  0
   45.9200  -29.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  2  0
  3 17  1  0
  9 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 10 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  1
 31 32  1  0
 31 33  1  0
 14 34  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 15  2  0
 38 15  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 42 46  2  0
 44 47  1  1
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 48 53  1  0
 51 54  1  0
 45 55  1  0
 55 56  1  0
 55 57  1  1
 56 58  1  0
 56 59  2  0
M  END
> <Source_Id>
C15702

> <Synonyms>
Tubulysin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tubulysin A

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(=O)C)c2nc(cs2)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc3ccc(O)cc3)C(C)C

> <MMDid>
11375

> <Molecular_Formula>
C43H65N5O10S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.445216

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   29.6100  -22.8900    0.0000 C   0  0
   29.6100  -24.2900    0.0000 C   0  0
   30.8000  -24.9900    0.0000 N   0  0
   32.0600  -24.2900    0.0000 C   0  0  2  0  0  0
   32.0600  -22.8900    0.0000 C   0  0
   30.8000  -22.1900    0.0000 C   0  0
   33.2500  -24.9900    0.0000 C   0  0
   34.5100  -24.2900    0.0000 N   0  0
   35.7000  -24.9900    0.0000 C   0  0  2  0  0  0
   36.8900  -24.2900    0.0000 C   0  0
   38.1500  -24.9900    0.0000 N   0  0
   39.3400  -24.2900    0.0000 C   0  0  2  0  0  0
   40.6000  -24.9900    0.0000 C   0  0
   41.8600  -24.2900    0.0000 C   0  0  2  0  0  0
   43.0500  -24.9900    0.0000 C   0  0
   33.2500  -26.3900    0.0000 O   0  0
   30.8000  -26.3900    0.0000 C   0  0
   35.7000  -26.3900    0.0000 C   0  0  1  0  0  0
   36.8900  -27.0900    0.0000 C   0  0
   34.5100  -27.0900    0.0000 C   0  0
   34.5100  -28.4900    0.0000 C   0  0
   36.8900  -22.8900    0.0000 O   0  0
   38.1500  -26.3900    0.0000 C   0  0
   39.3400  -27.0900    0.0000 O   0  0
   39.3400  -28.4900    0.0000 C   0  0
   38.1500  -29.1900    0.0000 O   0  0
   40.6000  -29.1900    0.0000 C   0  0
   40.6000  -30.6600    0.0000 C   0  0
   39.3400  -22.8900    0.0000 C   0  0
   40.6000  -22.1900    0.0000 C   0  0
   38.1500  -22.1900    0.0000 C   0  0
   41.8600  -22.8900    0.0000 O   0  0
   43.0500  -22.1900    0.0000 C   0  0
   44.2400  -22.8900    0.0000 C   0  0
   43.0500  -20.7900    0.0000 O   0  0
   43.4700  -26.3200    0.0000 S   0  0
   44.8700  -26.3200    0.0000 C   0  0
   45.2900  -24.9900    0.0000 C   0  0
   44.1700  -24.1500    0.0000 N   0  0
   46.4800  -24.2900    0.0000 C   0  0
   47.7400  -24.9900    0.0000 N   0  0
   48.9300  -24.2900    0.0000 C   0  0  2  0  0  0
   50.1200  -24.9900    0.0000 C   0  0
   46.4800  -22.8900    0.0000 O   0  0
   48.9300  -22.8900    0.0000 C   0  0
   50.1200  -22.1900    0.0000 C   0  0
   51.3100  -22.8900    0.0000 C   0  0
   52.5700  -22.1900    0.0000 C   0  0
   52.5700  -20.7900    0.0000 C   0  0
   51.3800  -20.0900    0.0000 C   0  0
   50.1200  -20.7900    0.0000 C   0  0
   53.7600  -20.0900    0.0000 O   0  0
   50.1200  -26.3900    0.0000 C   0  0  1  0  0  0
   51.3100  -27.0900    0.0000 C   0  0
   48.9300  -27.0900    0.0000 C   0  0
   51.3100  -28.4900    0.0000 O   0  0
   52.5000  -26.3900    0.0000 O   0  0
   41.8124  -31.3600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  2  0
  3 17  1  0
  9 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 10 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 12 29  1  1
 29 30  1  0
 29 31  1  0
 14 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 15  2  0
 36 15  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 40 44  2  0
 42 45  1  1
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 46 51  1  0
 49 52  1  0
 43 53  1  0
 53 54  1  0
 53 55  1  1
 54 56  1  0
 54 57  2  0
 28 58  1  0
M  END
> <Source_Id>
C15703

> <Synonyms>
Tubulysin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tubulysin B

> <Canonical_Smiles>
CCCC(=O)OCN([C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc2ccc(O)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC

> <MMDid>
11376

> <Molecular_Formula>
C42H63N5O10S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.429566

$$$$

  SciTegic01210910582D

 58 60  0  0  1  0            999 V2000
   12.9500  -20.7200    0.0000 C   0  0
   12.9500  -22.1200    0.0000 C   0  0
   14.1400  -22.8200    0.0000 N   0  0
   15.4000  -22.1200    0.0000 C   0  0  2  0  0  0
   15.4000  -20.7200    0.0000 C   0  0
   14.1400  -20.0200    0.0000 C   0  0
   16.5900  -22.8200    0.0000 C   0  0
   17.8500  -22.1200    0.0000 N   0  0
   19.0400  -22.8200    0.0000 C   0  0  2  0  0  0
   20.2300  -22.1200    0.0000 C   0  0
   21.4900  -22.8200    0.0000 N   0  0
   22.6800  -22.1200    0.0000 C   0  0  2  0  0  0
   23.9400  -22.8200    0.0000 C   0  0
   25.2000  -22.1200    0.0000 C   0  0  2  0  0  0
   26.3900  -22.8200    0.0000 C   0  0
   16.5900  -24.2200    0.0000 O   0  0
   14.1400  -24.2200    0.0000 C   0  0
   19.0400  -24.2200    0.0000 C   0  0  1  0  0  0
   20.2300  -24.9200    0.0000 C   0  0
   17.8500  -24.9200    0.0000 C   0  0
   17.8500  -26.3200    0.0000 C   0  0
   20.2300  -20.7200    0.0000 O   0  0
   21.4900  -24.2200    0.0000 C   0  0
   22.6800  -24.9200    0.0000 O   0  0
   22.6800  -26.3200    0.0000 C   0  0
   21.4900  -27.0200    0.0000 O   0  0
   23.9400  -27.0200    0.0000 C   0  0
   23.9400  -28.4900    0.0000 C   0  0
   22.6800  -29.1900    0.0000 C   0  0
   25.1300  -29.1900    0.0000 C   0  0
   22.6800  -20.7200    0.0000 C   0  0
   23.9400  -20.0200    0.0000 C   0  0
   21.4900  -20.0200    0.0000 C   0  0
   25.2000  -20.7200    0.0000 O   0  0
   26.3900  -20.0200    0.0000 C   0  0
   27.5800  -20.7200    0.0000 C   0  0
   26.3900  -18.6200    0.0000 O   0  0
   26.8100  -24.1500    0.0000 S   0  0
   28.2100  -24.1500    0.0000 C   0  0
   28.6300  -22.8200    0.0000 C   0  0
   27.5100  -21.9800    0.0000 N   0  0
   29.8200  -22.1200    0.0000 C   0  0
   31.0800  -22.8200    0.0000 N   0  0
   32.2700  -22.1200    0.0000 C   0  0  2  0  0  0
   33.4600  -22.8200    0.0000 C   0  0
   29.8200  -20.7200    0.0000 O   0  0
   32.2700  -20.7200    0.0000 C   0  0
   33.4600  -20.0200    0.0000 C   0  0
   34.6500  -20.7200    0.0000 C   0  0
   35.9100  -20.0200    0.0000 C   0  0
   35.9100  -18.6200    0.0000 C   0  0
   34.7200  -17.9200    0.0000 C   0  0
   33.4600  -18.6200    0.0000 C   0  0
   33.4600  -24.2200    0.0000 C   0  0  1  0  0  0
   34.6500  -24.9200    0.0000 C   0  0
   32.2700  -24.9200    0.0000 C   0  0
   34.6500  -26.3200    0.0000 O   0  0
   35.8400  -24.2200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  2  0
  3 17  1  0
  9 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 10 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 12 31  1  1
 31 32  1  0
 31 33  1  0
 14 34  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 15  2  0
 38 15  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 42 46  2  0
 44 47  1  1
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 48 53  1  0
 45 54  1  0
 54 55  1  0
 54 56  1  1
 55 57  1  0
 55 58  2  0
M  END
> <Source_Id>
C15704

> <Synonyms>
Tubulysin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tubulysin D

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(=O)C)c2nc(cs2)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc3ccccc3)C(C)C

> <MMDid>
11377

> <Molecular_Formula>
C43H65N5O9S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.450301

$$$$

  SciTegic01210910582D

 57 59  0  0  1  0            999 V2000
   30.1700  -22.8900    0.0000 C   0  0
   30.1700  -24.2900    0.0000 C   0  0
   31.3600  -24.9900    0.0000 N   0  0
   32.6200  -24.2900    0.0000 C   0  0  2  0  0  0
   32.6200  -22.8900    0.0000 C   0  0
   31.3600  -22.1900    0.0000 C   0  0
   33.8100  -24.9900    0.0000 C   0  0
   35.0700  -24.2900    0.0000 N   0  0
   36.2600  -24.9900    0.0000 C   0  0  2  0  0  0
   37.4500  -24.2900    0.0000 C   0  0
   38.7100  -24.9900    0.0000 N   0  0
   39.9000  -24.2900    0.0000 C   0  0  2  0  0  0
   41.1600  -24.9900    0.0000 C   0  0
   42.4200  -24.2900    0.0000 C   0  0  2  0  0  0
   43.6100  -24.9900    0.0000 C   0  0
   33.8100  -26.3900    0.0000 O   0  0
   31.3600  -26.3900    0.0000 C   0  0
   36.2600  -26.3900    0.0000 C   0  0  1  0  0  0
   37.4500  -27.0900    0.0000 C   0  0
   35.0700  -27.0900    0.0000 C   0  0
   35.0700  -28.4900    0.0000 C   0  0
   37.4500  -22.8900    0.0000 O   0  0
   38.7100  -26.3900    0.0000 C   0  0
   39.9000  -27.0900    0.0000 O   0  0
   39.9000  -28.4900    0.0000 C   0  0
   38.7100  -29.1900    0.0000 O   0  0
   41.1600  -29.1900    0.0000 C   0  0
   41.1600  -30.6600    0.0000 C   0  0
   39.9000  -22.8900    0.0000 C   0  0
   41.1600  -22.1900    0.0000 C   0  0
   38.7100  -22.1900    0.0000 C   0  0
   42.4200  -22.8900    0.0000 O   0  0
   43.6100  -22.1900    0.0000 C   0  0
   44.8000  -22.8900    0.0000 C   0  0
   43.6100  -20.7900    0.0000 O   0  0
   44.0300  -26.3200    0.0000 S   0  0
   45.4300  -26.3200    0.0000 C   0  0
   45.8500  -24.9900    0.0000 C   0  0
   44.7300  -24.1500    0.0000 N   0  0
   47.0400  -24.2900    0.0000 C   0  0
   48.3000  -24.9900    0.0000 N   0  0
   49.4900  -24.2900    0.0000 C   0  0  2  0  0  0
   50.6800  -24.9900    0.0000 C   0  0
   47.0400  -22.8900    0.0000 O   0  0
   49.4900  -22.8900    0.0000 C   0  0
   50.6800  -22.1900    0.0000 C   0  0
   51.8700  -22.8900    0.0000 C   0  0
   53.1300  -22.1900    0.0000 C   0  0
   53.1300  -20.7900    0.0000 C   0  0
   51.9400  -20.0900    0.0000 C   0  0
   50.6800  -20.7900    0.0000 C   0  0
   50.6800  -26.3900    0.0000 C   0  0  1  0  0  0
   51.8700  -27.0900    0.0000 C   0  0
   49.4900  -27.0900    0.0000 C   0  0
   51.8700  -28.4900    0.0000 O   0  0
   53.0600  -26.3900    0.0000 O   0  0
   42.3500  -31.3600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  2  0
  3 17  1  0
  9 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 10 22  2  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 12 29  1  1
 29 30  1  0
 29 31  1  0
 14 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 15  2  0
 36 15  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 40 44  2  0
 42 45  1  1
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 46 51  1  0
 43 52  1  0
 52 53  1  0
 52 54  1  1
 53 55  1  0
 53 56  2  0
 28 57  1  0
M  END
> <Source_Id>
C15705

> <Synonyms>
Tubulysin E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tubulysin E

> <Canonical_Smiles>
CCCC(=O)OCN([C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc2ccccc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC

> <MMDid>
11378

> <Molecular_Formula>
C42H63N5O9S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.434651

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
   47.6000  -28.1400    0.0000 C   0  0  1  0  0  0
   47.6000  -29.5400    0.0000 C   0  0  1  0  0  0
   48.7900  -30.3100    0.0000 C   0  0  1  0  0  0
   50.0500  -29.6100    0.0000 C   0  0  2  0  0  0
   50.0500  -28.2100    0.0000 C   0  0  1  0  0  0
   48.7900  -27.5100    0.0000 O   0  0
   35.7700  -22.6100    0.0000 C   0  0  1  0  0  0
   35.7700  -21.2100    0.0000 C   0  0
   34.5100  -20.5100    0.0000 C   0  0
   33.3200  -21.2100    0.0000 C   0  0  1  0  0  0
   33.3200  -22.6100    0.0000 C   0  0  2  0  0  0
   34.5100  -23.3100    0.0000 O   0  0
   35.7700  -25.4100    0.0000 C   0  0
   38.1500  -25.4100    0.0000 C   0  0  2  0  0  0
   36.9600  -24.7100    0.0000 C   0  0  1  0  0  0
   35.7700  -26.8100    0.0000 C   0  0
   34.5100  -27.5100    0.0000 C   0  0
   34.5100  -28.9100    0.0000 C   0  0  1  0  0  0
   35.7700  -29.6100    0.0000 O   0  0
   38.1500  -26.8100    0.0000 C   0  0
   36.9600  -28.9100    0.0000 C   0  0
   38.1500  -29.6100    0.0000 C   0  0
   39.4100  -27.5100    0.0000 C   0  0
   39.4100  -28.9100    0.0000 C   0  0  2  0  0  0
   40.7400  -27.0900    0.0000 C   0  0
   41.5100  -28.2100    0.0000 C   0  0  2  0  0  0
   40.6700  -29.3300    0.0000 C   0  0  1  0  0  0
   41.2300  -30.6600    0.0000 C   0  0
   42.6300  -30.8000    0.0000 C   0  0
   42.9100  -28.3500    0.0000 C   0  0  1  0  0  0
   43.4700  -29.6800    0.0000 C   0  0  1  0  0  0
   44.8700  -29.5400    0.0000 C   0  0
   45.2200  -28.2100    0.0000 C   0  0  2  0  0  0
   43.9600  -27.4400    0.0000 C   0  0
   36.9600  -23.3100    0.0000 O   0  0
   32.3400  -23.5900    0.0000 C   0  0
   32.1300  -20.5100    0.0000 N   0  0
   30.8700  -21.2100    0.0000 C   0  0
   32.1300  -19.1100    0.0000 C   0  0
   39.3400  -24.7100    0.0000 C   0  0
   33.3200  -29.6100    0.0000 C   0  0
   32.1300  -28.9100    0.0000 C   0  0
   36.7500  -26.8100    0.0000 O   0  0
   36.6100  -27.7200    0.0000 O   0  0
   46.4100  -27.4400    0.0000 O   0  0
   51.2400  -27.4400    0.0000 C   0  0
   51.2400  -30.3100    0.0000 O   0  0
   52.4300  -29.5400    0.0000 C   0  0
   48.7900  -31.6400    0.0000 O   0  0
   47.6000  -32.3400    0.0000 C   0  0
   46.4100  -30.2400    0.0000 O   0  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 31 29  1  1
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 11 36  1  6
 16 17  1  0
 10 37  1  1
 17 18  1  0
 37 38  1  0
 18 19  1  0
 37 39  1  0
 19 21  1  0
 14 40  1  1
  7  8  1  0
 18 41  1  1
  8  9  1  0
 41 42  1  0
  9 10  1  0
 20 43  2  0
 21 22  1  0
 21 44  2  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 33 45  1  6
  1 45  1  6
 23 24  1  0
  5 46  1  1
 24 27  1  0
  4 47  1  6
 26 25  1  1
 47 48  1  0
 25 23  2  0
  3 49  1  1
  6  1  1  0
 49 50  1  0
  2 51  1  1
  1  2  1  0
 13 16  1  0
M  END
> <Source_Id>
C15706

> <Synonyms>
Spinosyn H

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn H

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6O

> <MMDid>
11379

> <Molecular_Formula>
C40H63NO10

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.445199

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
   47.6000  -28.1400    0.0000 C   0  0  1  0  0  0
   47.6000  -29.5400    0.0000 C   0  0  1  0  0  0
   48.7900  -30.3100    0.0000 C   0  0  1  0  0  0
   50.0500  -29.6100    0.0000 C   0  0  2  0  0  0
   50.0500  -28.2100    0.0000 C   0  0  1  0  0  0
   48.7900  -27.5100    0.0000 O   0  0
   35.7700  -22.6100    0.0000 C   0  0  1  0  0  0
   35.7700  -21.2100    0.0000 C   0  0
   34.5100  -20.5100    0.0000 C   0  0
   33.3200  -21.2100    0.0000 C   0  0  1  0  0  0
   33.3200  -22.6100    0.0000 C   0  0  2  0  0  0
   34.5100  -23.3100    0.0000 O   0  0
   35.7700  -25.4100    0.0000 C   0  0
   38.1500  -25.4100    0.0000 C   0  0  2  0  0  0
   36.9600  -24.7100    0.0000 C   0  0  1  0  0  0
   35.7700  -26.8100    0.0000 C   0  0
   34.5100  -27.5100    0.0000 C   0  0
   34.5100  -28.9100    0.0000 C   0  0  1  0  0  0
   35.7700  -29.6100    0.0000 O   0  0
   38.1500  -26.8100    0.0000 C   0  0
   36.9600  -28.9100    0.0000 C   0  0
   38.1500  -29.6100    0.0000 C   0  0
   39.4100  -27.5100    0.0000 C   0  0
   39.3400  -28.9100    0.0000 C   0  0  2  0  0  0
   40.7400  -27.0900    0.0000 C   0  0
   41.5100  -28.2100    0.0000 C   0  0  2  0  0  0
   40.6700  -29.3300    0.0000 C   0  0  1  0  0  0
   41.2300  -30.6600    0.0000 C   0  0
   42.6300  -30.8000    0.0000 C   0  0
   42.9100  -28.3500    0.0000 C   0  0  1  0  0  0
   43.4700  -29.6800    0.0000 C   0  0  1  0  0  0
   44.8700  -29.5400    0.0000 C   0  0
   45.2200  -28.2100    0.0000 C   0  0  2  0  0  0
   43.9600  -27.4400    0.0000 C   0  0
   36.9600  -23.3100    0.0000 O   0  0
   32.3400  -23.5900    0.0000 C   0  0
   32.1300  -20.5100    0.0000 N   0  0
   30.8700  -21.2100    0.0000 C   0  0
   32.1300  -19.1100    0.0000 C   0  0
   39.3400  -24.7100    0.0000 C   0  0
   33.3200  -29.6100    0.0000 C   0  0
   32.1300  -28.9100    0.0000 C   0  0
   36.7500  -26.8100    0.0000 O   0  0
   36.6100  -27.7200    0.0000 O   0  0
   46.4100  -27.4400    0.0000 O   0  0
   51.2400  -27.4400    0.0000 C   0  0
   51.2400  -30.3100    0.0000 O   0  0
   52.4300  -29.5400    0.0000 C   0  0
   48.7900  -31.6400    0.0000 O   0  0
   46.4100  -30.2400    0.0000 O   0  0
   46.4100  -31.6400    0.0000 C   0  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 31 29  1  1
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 11 36  1  6
 16 17  1  0
 10 37  1  1
 17 18  1  0
 37 38  1  0
 18 19  1  0
 37 39  1  0
 19 21  1  0
 14 40  1  1
  7  8  1  0
 18 41  1  1
  8  9  1  0
 41 42  1  0
  9 10  1  0
 20 43  2  0
 21 22  1  0
 21 44  2  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 33 45  1  6
  1 45  1  6
 23 24  1  0
  5 46  1  1
 24 27  1  0
  4 47  1  6
 26 25  1  1
 47 48  1  0
 25 23  2  0
  3 49  1  1
  6  1  1  0
  2 50  1  1
  1  2  1  0
 50 51  1  0
 13 16  1  0
M  END
> <Source_Id>
C15707

> <Synonyms>
Spinosyn J

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn J

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]6OC

> <MMDid>
11380

> <Molecular_Formula>
C40H63NO10

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.445199

$$$$

  SciTegic01210910582D

 51 56  0  0  1  0            999 V2000
   47.6000  -28.1400    0.0000 C   0  0  1  0  0  0
   47.6000  -29.5400    0.0000 C   0  0  1  0  0  0
   48.7900  -30.3100    0.0000 C   0  0  1  0  0  0
   50.0500  -29.6100    0.0000 C   0  0  2  0  0  0
   50.0500  -28.2100    0.0000 C   0  0  1  0  0  0
   48.7900  -27.5100    0.0000 O   0  0
   35.7700  -22.6100    0.0000 C   0  0  1  0  0  0
   35.7700  -21.2100    0.0000 C   0  0
   34.5100  -20.5100    0.0000 C   0  0
   33.3200  -21.2100    0.0000 C   0  0  1  0  0  0
   33.3200  -22.6100    0.0000 C   0  0  2  0  0  0
   34.5100  -23.3100    0.0000 O   0  0
   35.7700  -25.4100    0.0000 C   0  0
   38.1500  -25.4100    0.0000 C   0  0  2  0  0  0
   36.9600  -24.7100    0.0000 C   0  0  1  0  0  0
   35.7700  -26.8100    0.0000 C   0  0
   34.5100  -27.5100    0.0000 C   0  0
   34.5100  -28.9100    0.0000 C   0  0  1  0  0  0
   35.7700  -29.6100    0.0000 O   0  0
   38.1500  -26.8100    0.0000 C   0  0
   36.9600  -28.9100    0.0000 C   0  0
   38.1500  -29.6100    0.0000 C   0  0
   39.4100  -27.5100    0.0000 C   0  0
   39.4100  -28.9100    0.0000 C   0  0  2  0  0  0
   40.7400  -27.0900    0.0000 C   0  0
   41.5100  -28.2100    0.0000 C   0  0  2  0  0  0
   40.6700  -29.3300    0.0000 C   0  0  1  0  0  0
   41.2300  -30.6600    0.0000 C   0  0
   42.6300  -30.8000    0.0000 C   0  0
   42.9100  -28.3500    0.0000 C   0  0  1  0  0  0
   43.4700  -29.6800    0.0000 C   0  0  1  0  0  0
   44.8700  -29.5400    0.0000 C   0  0
   45.2200  -28.2100    0.0000 C   0  0  2  0  0  0
   43.9600  -27.4400    0.0000 C   0  0
   36.9600  -23.3100    0.0000 O   0  0
   32.1300  -20.5100    0.0000 N   0  0
   30.8700  -21.2100    0.0000 C   0  0
   32.1300  -19.1100    0.0000 C   0  0
   39.3400  -24.7100    0.0000 C   0  0
   33.3200  -29.6100    0.0000 C   0  0
   32.1300  -28.9100    0.0000 C   0  0
   36.7500  -26.8100    0.0000 O   0  0
   36.6100  -27.6500    0.0000 O   0  0
   46.4100  -27.4400    0.0000 O   0  0
   51.2400  -27.4400    0.0000 C   0  0
   51.2400  -30.3100    0.0000 O   0  0
   48.7900  -31.6400    0.0000 O   0  0
   47.6000  -32.3400    0.0000 C   0  0
   46.4100  -30.2400    0.0000 O   0  0
   46.4100  -31.6400    0.0000 C   0  0
   32.1047  -23.3051    0.0000 C   0  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 31 29  1  1
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 16 17  1  0
 10 36  1  1
 17 18  1  0
 36 37  1  0
 18 19  1  0
 36 38  1  0
 19 21  1  0
 14 39  1  1
  7  8  1  0
 18 40  1  1
  8  9  1  0
 40 41  1  0
  9 10  1  0
 20 42  2  0
 21 22  1  0
 21 43  2  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 33 44  1  6
  1 44  1  6
 23 24  1  0
  5 45  1  1
 24 27  1  0
  4 46  1  6
 26 25  1  1
 25 23  2  0
  3 47  1  1
  6  1  1  0
 47 48  1  0
  2 49  1  1
  1  2  1  0
 49 50  1  0
 13 16  1  0
 11 51  1  6
M  END
> <Source_Id>
C15708

> <Synonyms>
Spinosyn K

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn K

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6OC

> <MMDid>
11381

> <Molecular_Formula>
C40H63NO10

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.445199

$$$$

  SciTegic01210910582D

 50 55  0  0  1  0            999 V2000
   47.6700  -28.4900    0.0000 C   0  0  1  0  0  0
   47.6700  -29.8900    0.0000 C   0  0  1  0  0  0
   48.8600  -30.6600    0.0000 C   0  0  1  0  0  0
   50.1200  -29.9600    0.0000 C   0  0  2  0  0  0
   50.1200  -28.5600    0.0000 C   0  0  1  0  0  0
   48.8600  -27.8600    0.0000 O   0  0
   35.7700  -22.9600    0.0000 C   0  0  1  0  0  0
   35.7700  -21.5600    0.0000 C   0  0
   34.5100  -20.8600    0.0000 C   0  0
   33.3200  -21.5600    0.0000 C   0  0  1  0  0  0
   33.3200  -22.9600    0.0000 C   0  0  2  0  0  0
   34.5100  -23.6600    0.0000 O   0  0
   35.7700  -25.7600    0.0000 C   0  0
   38.2200  -25.7600    0.0000 C   0  0  2  0  0  0
   37.0300  -25.0600    0.0000 C   0  0  1  0  0  0
   35.7700  -27.1600    0.0000 C   0  0
   34.5100  -27.8600    0.0000 C   0  0
   34.5100  -29.2600    0.0000 C   0  0  1  0  0  0
   35.7700  -29.9600    0.0000 O   0  0
   38.2200  -27.1600    0.0000 C   0  0
   37.0300  -29.2600    0.0000 C   0  0
   38.2200  -29.9600    0.0000 C   0  0
   39.4800  -27.8600    0.0000 C   0  0
   39.4800  -29.2600    0.0000 C   0  0  2  0  0  0
   40.8100  -27.4400    0.0000 C   0  0
   41.5800  -28.5600    0.0000 C   0  0  2  0  0  0
   40.7400  -29.6800    0.0000 C   0  0  1  0  0  0
   41.3000  -31.0100    0.0000 C   0  0
   42.7000  -31.1500    0.0000 C   0  0
   42.9800  -28.7000    0.0000 C   0  0  1  0  0  0
   43.5400  -30.0300    0.0000 C   0  0  1  0  0  0
   44.9400  -29.8900    0.0000 C   0  0
   45.2900  -28.5600    0.0000 C   0  0  2  0  0  0
   44.0300  -27.7900    0.0000 C   0  0
   37.0300  -23.6600    0.0000 O   0  0
   32.3400  -23.9400    0.0000 C   0  0
   32.1300  -20.8600    0.0000 N   0  0
   30.8700  -21.5600    0.0000 C   0  0
   32.1300  -19.4600    0.0000 C   0  0
   39.4100  -25.0600    0.0000 C   0  0
   33.3200  -29.9600    0.0000 C   0  0
   32.1300  -29.2600    0.0000 C   0  0
   36.8200  -27.1600    0.0000 O   0  0
   36.6800  -28.0700    0.0000 O   0  0
   46.4800  -27.7900    0.0000 O   0  0
   51.3100  -27.7900    0.0000 C   0  0
   51.3100  -30.6600    0.0000 O   0  0
   48.8600  -31.9900    0.0000 O   0  0
   46.4800  -30.5900    0.0000 O   0  0
   46.4800  -31.9900    0.0000 C   0  0
 26 27  1  0
 27 28  1  1
 28 29  2  0
 31 29  1  1
 30 26  1  0
 20 14  1  0
 14 15  1  0
 15 13  1  0
  2  3  1  0
  3  4  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  6
  4  5  1  0
 15 35  1  6
  7 35  1  6
  5  6  1  0
 11 36  1  6
 16 17  1  0
 10 37  1  1
 17 18  1  0
 37 38  1  0
 18 19  1  0
 37 39  1  0
 19 21  1  0
 14 40  1  1
  7  8  1  0
 18 41  1  1
  8  9  1  0
 41 42  1  0
  9 10  1  0
 20 43  2  0
 21 22  1  0
 21 44  2  0
 24 22  1  6
 23 20  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 33 45  1  6
  1 45  1  6
 23 24  1  0
  5 46  1  1
 24 27  1  0
  4 47  1  6
 26 25  1  1
 25 23  2  0
  3 48  1  1
  6  1  1  0
  2 49  1  1
  1  2  1  0
 49 50  1  0
 13 16  1  0
M  END
> <Source_Id>
C15709

> <Synonyms>
Spinosyn P

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spinosyn P

> <Canonical_Smiles>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C3=C[C@H]4[C@@H]5C[C@@H](C[C@H]5C=C[C@H]4[C@@H]3CC(=O)O1)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6OC

> <MMDid>
11382

> <Molecular_Formula>
C39H61NO10

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.429549

$$$$

  SciTegic01210910582D

 35 36  0  0  1  0            999 V2000
   38.4300  -29.4000    0.0000 C   0  0
   38.4300  -30.8000    0.0000 C   0  0
   39.6200  -31.5000    0.0000 C   0  0
   40.8800  -30.8000    0.0000 C   0  0
   40.8800  -29.4000    0.0000 C   0  0
   39.6200  -28.7000    0.0000 C   0  0
   37.2400  -28.7000    0.0000 C   0  0
   36.0500  -29.4000    0.0000 C   0  0
   36.0500  -30.8000    0.0000 C   0  0
   34.8600  -31.5000    0.0000 C   0  0
   33.6700  -30.8000    0.0000 C   0  0  1  0  0  0
   32.4800  -31.5000    0.0000 C   0  0
   31.2200  -30.8000    0.0000 C   0  0  2  0  0  0
   30.0300  -31.5000    0.0000 C   0  0  2  0  0  0
   28.8400  -30.8000    0.0000 C   0  0
   27.5800  -31.5000    0.0000 C   0  0
   26.3900  -30.8000    0.0000 C   0  0  1  0  0  0
   33.6700  -29.4000    0.0000 O   0  0
   31.2200  -29.4000    0.0000 O   0  0
   26.3900  -29.4000    0.0000 C   0  0  2  0  0  0
   25.2000  -28.7000    0.0000 C   0  0
   23.9400  -29.4000    0.0000 C   0  0
   23.9400  -30.8000    0.0000 C   0  0
   25.2000  -31.5000    0.0000 O   0  0
   22.7500  -31.5000    0.0000 O   0  0
   27.5800  -28.7000    0.0000 C   0  0
   27.5800  -27.3000    0.0000 C   0  0
   29.0500  -32.4800    0.0000 C   0  0
   31.0100  -32.4800    0.0000 O   0  0
   29.4000  -33.8100    0.0000 C   0  0
   28.4200  -34.7900    0.0000 N   0  0
   31.2200  -28.0000    0.0000 P   0  0
   31.2200  -26.6000    0.0000 O   0  0
   32.6200  -28.0000    0.0000 O   0  0
   29.8200  -28.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  6
 11 18  1  1
 13 19  1  6
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 17 24  1  0
 23 25  2  0
 20 26  1  6
 26 27  1  0
 14 28  1  1
 14 29  1  6
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
M  END
> <Source_Id>
C15710

> <Synonyms>
Phoslactomycin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phoslactomycin B

> <Canonical_Smiles>
CC[C@H]1C=CC(=O)O[C@H]1\C=C\[C@](O)(CCN)[C@@H](C[C@@H](O)\C=C/C=C\C2CCCCC2)OP(=O)(O)O

> <MMDid>
11383

> <Molecular_Formula>
C25H40NO8P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.249156

$$$$

  SciTegic01210910582D

101110  0  0  1  0            999 V2000
   34.5800  -24.0100    0.0000 C   0  0
   34.5800  -25.4100    0.0000 C   0  0
   35.7000  -26.0400    0.0000 C   0  0
   36.9600  -25.4100    0.0000 C   0  0
   36.9600  -24.0100    0.0000 C   0  0
   35.7000  -23.3100    0.0000 C   0  0
   39.2700  -25.4100    0.0000 C   0  0
   39.2700  -24.0100    0.0000 C   0  0
   38.1500  -23.3100    0.0000 O   0  0
   40.5300  -26.0400    0.0000 C   0  0
   41.7200  -25.4100    0.0000 C   0  0
   41.7200  -24.0100    0.0000 C   0  0
   40.5300  -23.3100    0.0000 C   0  0
   44.1000  -25.4100    0.0000 C   0  0
   44.1000  -24.0100    0.0000 C   0  0
   42.9100  -23.3100    0.0000 O   0  0
   45.2900  -26.0400    0.0000 C   0  0
   46.4800  -25.4100    0.0000 C   0  0
   46.4800  -24.0100    0.0000 C   0  0
   45.2900  -23.3100    0.0000 C   0  0
   42.9100  -27.6500    0.0000 C   0  0
   44.1000  -28.3500    0.0000 C   0  0  1  0  0  0
   45.2900  -27.6500    0.0000 N   0  0
   40.5300  -27.6500    0.0000 C   0  0  1  0  0  0
   41.7200  -28.3500    0.0000 N   0  0
   38.1500  -27.6500    0.0000 N   0  0
   39.2700  -28.3500    0.0000 C   0  0
   35.7000  -27.6500    0.0000 C   0  0
   36.9600  -28.3500    0.0000 C   0  0  1  0  0  0
   33.3900  -26.0400    0.0000 C   0  0  2  0  0  0
   33.3900  -27.6500    0.0000 C   0  0  2  0  0  0
   34.5800  -28.3500    0.0000 N   0  0
   46.4800  -28.3500    0.0000 C   0  0
   47.6700  -27.6500    0.0000 C   0  0  1  0  0  0
   47.6700  -26.0400    0.0000 C   0  0  2  0  0  0
   48.8600  -25.4100    0.0000 O   0  0
   45.2900  -21.9100    0.0000 Cl  0  0
   40.5300  -21.0000    0.0000 O   0  0
   35.7000  -21.9100    0.0000 Cl  0  0
   32.2000  -25.4100    0.0000 O   0  0
   32.2000  -24.0100    0.0000 C   0  0  2  0  0  0
   33.3900  -23.3100    0.0000 O   0  0
   33.3900  -21.9100    0.0000 C   0  0  2  0  0  0
   32.2000  -21.2800    0.0000 C   0  0
   30.9400  -21.9100    0.0000 C   0  0  1  0  0  0
   30.9400  -23.3100    0.0000 C   0  0
   34.5800  -21.2800    0.0000 C   0  0
   32.2000  -19.8800    0.0000 O   0  0
   30.5900  -20.6500    0.0000 C   0  0
   29.6800  -22.2600    0.0000 N   0  0
   48.8600  -28.3500    0.0000 N   0  0
   50.1200  -27.6500    0.0000 C   0  0
   51.3100  -28.3500    0.0000 C   0  0  2  0  0  0
   52.4300  -27.6500    0.0000 N   0  0
   53.6900  -28.3500    0.0000 C   0  0
   50.1200  -26.2500    0.0000 O   0  0
   46.4800  -29.7500    0.0000 O   0  0
   42.9100  -26.2500    0.0000 O   0  0
   39.2700  -29.7500    0.0000 O   0  0
   36.9600  -29.7500    0.0000 C   0  0
   35.7700  -30.3800    0.0000 C   0  0
   35.7700  -31.7800    0.0000 C   0  0
   36.9600  -32.4800    0.0000 C   0  0
   38.1500  -31.7800    0.0000 C   0  0
   38.1500  -30.3800    0.0000 C   0  0
   34.6500  -32.4800    0.0000 C   0  0
   36.9600  -33.8800    0.0000 O   0  0
   33.4600  -31.7800    0.0000 C   0  0
   32.2000  -32.4800    0.0000 C   0  0
   32.2000  -33.8800    0.0000 C   0  0
   33.3900  -34.5100    0.0000 C   0  0
   34.6500  -33.8800    0.0000 C   0  0
   33.4600  -30.3800    0.0000 C   0  0  1  0  0  0
   32.2700  -29.7500    0.0000 N   0  0
   32.2700  -28.3500    0.0000 C   0  0
   31.1500  -31.5700    0.0000 C   0  0
   29.8200  -31.5700    0.0000 O   0  0
   31.1500  -32.9700    0.0000 O   0  0
   31.0100  -27.7200    0.0000 O   0  0
   41.7200  -20.3000    0.0000 C   0  0  2  0  0  0
   42.9100  -21.0000    0.0000 O   0  0
   44.1000  -20.3000    0.0000 C   0  0  1  0  0  0
   44.1000  -18.9000    0.0000 C   0  0  2  0  0  0
   42.9800  -18.2000    0.0000 C   0  0  1  0  0  0
   41.7200  -18.9000    0.0000 C   0  0  1  0  0  0
   45.2900  -21.0000    0.0000 C   0  0
   46.4800  -20.3000    0.0000 O   0  0
   45.2900  -18.2000    0.0000 O   0  0
   42.9800  -16.8700    0.0000 O   0  0
   40.5300  -18.2000    0.0000 O   0  0
   35.7700  -34.5100    0.0000 O   0  0
   31.0100  -34.5100    0.0000 O   0  0
   51.3100  -29.7500    0.0000 C   0  0
   50.1200  -30.3800    0.0000 C   0  0
   48.7200  -30.3800    0.0000 C   0  0
   50.1200  -31.7800    0.0000 C   0  0
   42.9800  -29.0500    0.0000 C   0  0
   42.9800  -30.3800    0.0000 C   0  0
   41.7900  -31.0800    0.0000 O   0  0
   44.1700  -31.0800    0.0000 N   0  0
   34.7200  -26.6700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 21 22  1  0
 22 23  1  1
 10 24  1  0
 24 25  1  1
 21 25  1  0
 26 27  1  0
 24 27  1  0
 28 29  1  0
 29 26  1  6
  2 30  1  0
 30 31  1  0
 31 32  1  6
 28 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 35 36  1  1
 20 37  1  0
 13 38  1  0
  6 39  1  0
 30 40  1  6
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 46  1  0
 43 47  1  6
 44 48  2  0
 45 49  1  1
 45 50  1  6
 34 51  1  1
 51 52  1  0
 52 53  1  0
 53 54  1  6
 54 55  1  0
 52 56  2  0
 33 57  2  0
 21 58  2  0
 27 59  2  0
 29 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 60 65  2  0
 62 66  1  0
 63 67  1  0
 66 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 66 72  1  0
 68 73  1  0
 73 74  1  0
 74 75  1  0
 75 31  1  0
 73 76  1  1
 76 77  1  0
 76 78  2  0
 75 79  2  0
 80 38  1  1
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 80 85  1  0
 82 86  1  1
 86 87  1  0
 83 88  1  6
 84 89  1  1
 85 90  1  6
 72 91  1  0
 70 92  1  0
 53 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
 97 98  1  0
 22 97  1  0
 98 99  2  0
 98100  1  0
 28101  2  0
M  END
> <Source_Id>
C15711

> <Synonyms>
Balhimycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Balhimycin

> <Canonical_Smiles>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)C(=O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@@H](NC7
=O)C(=O)O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)c(Cl)c2

> <MMDid>
11384

> <Molecular_Formula>
C66H73Cl2N9O24

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1445.41455642

$$$$

  SciTegic01210910582D

 28 29  0  0  1  0            999 V2000
   41.0200  -26.0400    0.0000 C   0  0
   42.4200  -26.0400    0.0000 C   0  0
   43.2600  -27.1600    0.0000 S   0  0
   44.5900  -26.7400    0.0000 C   0  0
   44.5900  -25.3400    0.0000 C   0  0
   43.2600  -24.9200    0.0000 N   0  0
   40.1800  -24.9200    0.0000 C   0  0
   38.8500  -25.3400    0.0000 S   0  0
   38.8500  -26.7400    0.0000 C   0  0
   40.1800  -27.1600    0.0000 N   0  0
   37.6600  -27.4400    0.0000 C   0  0
   36.4000  -26.7400    0.0000 C   0  0
   45.7800  -24.6400    0.0000 C   0  0
   47.0400  -25.3400    0.0000 C   0  0
   48.2300  -24.6400    0.0000 C   0  0  1  0  0  0
   49.4200  -25.3400    0.0000 C   0  0  2  0  0  0
   37.6600  -28.9100    0.0000 C   0  0
   48.2300  -23.2400    0.0000 O   0  0
   50.6100  -24.6400    0.0000 C   0  0
   51.8000  -25.3400    0.0000 C   0  0
   47.0400  -22.5400    0.0000 C   0  0
   50.6100  -23.2400    0.0000 O   0  0
   49.4200  -26.7400    0.0000 C   0  0
   51.8000  -26.7400    0.0000 C   0  0
   52.9900  -27.4400    0.0000 O   0  0
   50.6100  -27.4400    0.0000 O   0  0
   51.8000  -22.5400    0.0000 C   0  0
   54.2081  -26.7499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  2  0
  1  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 15 18  1  6
 16 19  1  0
 19 20  2  0
 18 21  1  0
 19 22  1  0
 16 23  1  6
 20 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 25 28  1  0
M  END
> <Source_Id>
C15712

> <Synonyms>
Melithiazole E
 Cystothiazole A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Melithiazole E

> <Canonical_Smiles>
CO[C@@H](\C=C\c1csc(n1)c2csc(n2)C(C)C)[C@@H](C)\C(=C/C(=O)OC)\OC

> <MMDid>
11385

> <Molecular_Formula>
C20H26N2O4S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.1334

$$$$

  SciTegic01210910582D

 59 60  0  0  1  0            999 V2000
   34.8600  -14.7000    0.0000 N   0  0
   34.8600  -16.1000    0.0000 C   0  0
   36.0500  -16.8000    0.0000 C   0  0  1  0  0  0
   37.3100  -16.1000    0.0000 N   0  0
   38.5000  -16.8000    0.0000 C   0  0
   39.6900  -16.1000    0.0000 C   0  0  2  0  0  0
   40.9500  -16.8000    0.0000 C   0  0  1  0  0  0
   42.1400  -16.1000    0.0000 N   0  0
   42.1400  -14.7000    0.0000 C   0  0
   36.0500  -12.6000    0.0000 N   0  0
   34.8600  -11.9000    0.0000 C   0  0
   33.6700  -12.6000    0.0000 C   0  0  2  0  0  0
   33.6700  -14.0000    0.0000 C   0  0  2  0  0  0
   38.5000  -12.6000    0.0000 C   0  0
   37.3100  -11.9000    0.0000 C   0  0  2  0  0  0
   40.9500  -12.6000    0.0000 C   0  0
   39.6900  -11.9000    0.0000 C   0  0
   43.1900  -13.7200    0.0000 C   0  0
   42.5600  -12.4600    0.0000 N   0  0
   44.5679  -13.9680    0.0000 C   0  0
   45.4650  -12.9071    0.0000 C   0  0
   40.9672  -18.1999    0.0000 C   0  0
   42.1751  -18.8776    0.0000 O   0  0
   39.7508  -18.9224    0.0000 O   0  0
   39.6728  -14.7001    0.0000 C   0  0
   38.5000  -18.2000    0.0000 O   0  0
   36.0328  -18.1999    0.0000 C   0  0
   34.8249  -18.8776    0.0000 C   0  0
   34.8249  -20.2776    0.0000 C   0  0
   33.5766  -20.9983    0.0000 N   0  0
   33.5766  -22.3983    0.0000 C   0  0
   32.3811  -23.0887    0.0000 N   0  0
   34.8072  -23.1089    0.0000 N   0  0
   32.4547  -14.6951    0.0000 C   0  0
   31.2663  -14.0023    0.0000 C   0  0
   30.0699  -14.6865    0.0000 C   0  0
   28.8887  -13.9981    0.0000 C   0  0
   27.6887  -14.6845    0.0000 C   0  0  1  0  0  0
   26.5092  -13.9971    0.0000 C   0  0  2  0  0  0
   25.3085  -14.6841    0.0000 C   0  0
   26.5149  -12.6001    0.0000 O   0  0
   27.7415  -11.8984    0.0000 C   0  0
   24.1293  -13.9970    0.0000 C   0  0
   24.1349  -12.6001    0.0000 C   0  0
   22.9253  -11.8952    0.0000 C   0  0
   21.7101  -12.5904    0.0000 C   0  0
   21.7045  -13.9873    0.0000 C   0  0
   22.9141  -14.6921    0.0000 C   0  0
   27.6887  -16.0845    0.0000 C   0  0
   30.0699  -16.0865    0.0000 C   0  0
   34.8600  -10.5000    0.0000 O   0  0
   37.3272  -10.5001    0.0000 C   0  0
   32.4547  -11.9049    0.0000 C   0  0
   38.5351   -9.8224    0.0000 O   0  0
   36.1108   -9.7776    0.0000 O   0  0
   40.8560  -14.1420    0.0000 O   0  0
   39.7376  -13.3000    0.0000 O   0  0
   43.2437  -11.2383    0.0000 C   0  0
   33.6447  -16.7951    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 13  1  0
 14 15  1  0
 15 10  1  0
 16 17  1  0
 14 17  1  0
 18 19  1  0
 16 19  1  0
 18  9  1  0
 18 20  2  0
 20 21  1  0
  7 22  1  1
 22 23  1  0
 22 24  2  0
  6 25  1  1
  5 26  2  0
  3 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 13 34  1  1
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  6
 41 42  1  0
 40 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 43 48  1  0
 38 49  1  6
 36 50  1  0
 11 51  2  0
 15 52  1  1
 12 53  1  6
 52 54  1  0
 52 55  2  0
  9 56  2  0
 16 57  2  0
 19 58  1  0
  2 59  2  0
M  END
> <Source_Id>
C15713

> <Synonyms>
Nodularin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nodularin

> <Canonical_Smiles>
CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)\N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(=O)O)C(=O)O

> <MMDid>
11386

> <Molecular_Formula>
C41H60N8O10

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.443242

$$$$

  SciTegic01210910582D

 52 52  0  0  1  0            999 V2000
   17.3124  -18.2000    0.0000 C   0  0
   18.5249  -17.5000    0.0000 N   0  0
   18.5249  -16.1000    0.0000 C   0  0  2  0  0  0
   19.7373  -18.2000    0.0000 O   0  0
   20.9497  -16.1000    0.0000 N   0  0
   19.7373  -15.4000    0.0000 C   0  0
   22.1622  -18.2000    0.0000 C   0  0
   23.3746  -17.5000    0.0000 N   0  0
   23.3746  -16.1000    0.0000 C   0  0
   22.1622  -15.4000    0.0000 C   0  0  2  0  0  0
   19.7373  -19.6000    0.0000 C   0  0
   20.9497  -20.3000    0.0000 C   0  0  2  0  0  0
   22.1622  -19.6000    0.0000 C   0  0  2  0  0  0
   23.3746  -20.3000    0.0000 O   0  0
   24.5871  -19.6000    0.0000 C   0  0
   24.5871  -18.2000    0.0000 C   0  0  2  0  0  0
   17.3124  -19.6000    0.0000 C   0  0  1  0  0  0
   18.5249  -20.3000    0.0000 N   0  0
   25.7824  -17.5000    0.0000 C   0  0
   26.9949  -18.2000    0.0000 C   0  0
   28.2073  -17.5000    0.0000 C   0  0
   29.4197  -18.2000    0.0000 N   0  0
   28.2073  -16.1000    0.0000 O   0  0
   25.7866  -20.2927    0.0000 O   0  0
   24.5911  -15.3977    0.0000 O   0  0
   22.1622  -14.0003    0.0000 C   0  0
   19.7373  -14.0000    0.0000 O   0  0
   17.3314  -15.4107    0.0000 C   0  0
   16.0833  -17.4902    0.0000 O   0  0
   16.0833  -20.3098    0.0000 C   0  0
   14.8792  -19.6147    0.0000 C   0  0
   13.6963  -20.2978    0.0000 C   0  0
   14.8788  -18.2003    0.0000 C   0  0
   20.9497  -21.7000    0.0000 N   0  0
   19.7226  -22.4086    0.0000 C   0  0
   22.1473  -22.3915    0.0000 C   0  0
   23.3355  -21.7054    0.0000 C   0  0
   22.1475  -23.7997    0.0000 O   0  0
   24.5224  -22.4000    0.0000 C   0  0
   25.7349  -21.7000    0.0000 C   0  0
   26.9473  -22.4000    0.0000 C   0  0
   28.1597  -21.7000    0.0000 C   0  0
   29.3722  -22.4000    0.0000 C   0  0
   30.5846  -21.7000    0.0000 C   0  0
   31.7970  -22.4000    0.0000 C   0  0
   33.0095  -21.7000    0.0000 C   0  0
   34.2219  -22.4000    0.0000 C   0  0
   35.4344  -21.7000    0.0000 C   0  0
   36.6468  -22.4000    0.0000 C   0  0
   37.8592  -21.7000    0.0000 C   0  0
   39.0797  -22.4047    0.0000 C   0  0
   40.2793  -21.7120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  5  6  1  0
  3  6  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13  7  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  1 17  1  0
 17 18  1  0
 11 18  1  0
 16 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
  9 25  2  0
 10 26  1  1
  6 27  2  0
  3 28  1  1
  1 29  2  0
 17 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 12 34  1  6
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
M  END
> <Source_Id>
C15714

> <Synonyms>
Myxochromide S1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochromide S1

> <Canonical_Smiles>
C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O

> <MMDid>
11387

> <Molecular_Formula>
C38H54N6O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.400314

$$$$

  SciTegic01210910582D

 53 53  0  0  1  0            999 V2000
   31.9900  -24.9900    0.0000 C   0  0
   33.1800  -24.2900    0.0000 N   0  0
   33.1800  -22.8900    0.0000 C   0  0  2  0  0  0
   34.3700  -24.9900    0.0000 O   0  0
   35.6300  -22.8900    0.0000 N   0  0
   34.3700  -22.1900    0.0000 C   0  0
   36.8200  -24.9900    0.0000 C   0  0
   38.0100  -24.2900    0.0000 N   0  0
   38.0100  -22.8900    0.0000 C   0  0
   36.8200  -22.1900    0.0000 C   0  0  2  0  0  0
   34.3700  -26.3900    0.0000 C   0  0
   35.6300  -27.0900    0.0000 C   0  0  2  0  0  0
   36.8200  -26.3900    0.0000 C   0  0  2  0  0  0
   38.0100  -27.0900    0.0000 O   0  0
   39.2700  -26.3900    0.0000 C   0  0
   39.2700  -24.9900    0.0000 C   0  0  2  0  0  0
   31.9900  -26.3900    0.0000 C   0  0  1  0  0  0
   33.1800  -27.0900    0.0000 N   0  0
   40.4600  -24.2900    0.0000 C   0  0
   41.6500  -24.9900    0.0000 C   0  0
   42.8400  -24.2900    0.0000 C   0  0
   44.1000  -24.9900    0.0000 N   0  0
   42.8400  -22.8900    0.0000 O   0  0
   40.4600  -27.0900    0.0000 O   0  0
   39.2700  -22.1900    0.0000 O   0  0
   36.8200  -20.7900    0.0000 C   0  0
   34.3700  -20.7900    0.0000 O   0  0
   31.9900  -22.1900    0.0000 C   0  0
   30.7300  -24.2900    0.0000 O   0  0
   30.7300  -27.0900    0.0000 C   0  0
   29.5400  -26.4600    0.0000 C   0  0
   28.3500  -27.0900    0.0000 C   0  0
   29.5400  -24.9900    0.0000 C   0  0
   35.6300  -28.4900    0.0000 N   0  0
   34.3700  -29.2600    0.0000 C   0  0
   36.8200  -29.1900    0.0000 C   0  0
   38.0100  -28.4900    0.0000 C   0  0
   36.8200  -30.5900    0.0000 O   0  0
   39.2000  -29.1900    0.0000 C   0  0
   40.3900  -28.4900    0.0000 C   0  0
   41.5800  -29.1900    0.0000 C   0  0
   42.8400  -28.4900    0.0000 C   0  0
   44.0300  -29.1900    0.0000 C   0  0
   45.2200  -28.4900    0.0000 C   0  0
   46.4800  -29.1900    0.0000 C   0  0
   47.6700  -28.4900    0.0000 C   0  0
   48.8600  -29.1900    0.0000 C   0  0
   50.1200  -28.4900    0.0000 C   0  0
   51.3100  -29.1900    0.0000 C   0  0
   52.5000  -28.4900    0.0000 C   0  0
   53.7600  -29.1900    0.0000 C   0  0
   54.9500  -28.5600    0.0000 C   0  0
   56.1359  -29.3040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  5  6  1  0
  3  6  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13  7  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  1 17  1  0
 17 18  1  0
 11 18  1  0
 16 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
  9 25  2  0
 10 26  1  1
  6 27  2  0
  3 28  1  1
  1 29  2  0
 17 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 12 34  1  6
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
M  END
> <Source_Id>
C15715

> <Synonyms>
Myxochromide S2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochromide S2

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O

> <MMDid>
11388

> <Molecular_Formula>
C39H56N6O8

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.415964

$$$$

  SciTegic01210910582D

 54 54  0  0  1  0            999 V2000
   31.4300  -24.9900    0.0000 C   0  0
   32.6200  -24.2900    0.0000 N   0  0
   32.6200  -22.8900    0.0000 C   0  0  2  0  0  0
   33.8100  -24.9900    0.0000 O   0  0
   35.0700  -22.8900    0.0000 N   0  0
   33.8100  -22.1900    0.0000 C   0  0
   36.2600  -24.9900    0.0000 C   0  0
   37.4500  -24.2900    0.0000 N   0  0
   37.4500  -22.8900    0.0000 C   0  0
   36.2600  -22.1900    0.0000 C   0  0  2  0  0  0
   33.8100  -26.3900    0.0000 C   0  0
   35.0700  -27.0900    0.0000 C   0  0  2  0  0  0
   36.2600  -26.3900    0.0000 C   0  0  2  0  0  0
   37.4500  -27.0900    0.0000 O   0  0
   38.7100  -26.3900    0.0000 C   0  0
   38.7100  -24.9900    0.0000 C   0  0  2  0  0  0
   31.4300  -26.3900    0.0000 C   0  0  1  0  0  0
   32.6200  -27.0900    0.0000 N   0  0
   39.9000  -24.2900    0.0000 C   0  0
   41.0900  -24.9900    0.0000 C   0  0
   42.2800  -24.2900    0.0000 C   0  0
   43.5400  -24.9900    0.0000 N   0  0
   42.2800  -22.8900    0.0000 O   0  0
   39.9000  -27.0900    0.0000 O   0  0
   38.7100  -22.1900    0.0000 O   0  0
   36.2600  -20.7900    0.0000 C   0  0
   33.8100  -20.7900    0.0000 O   0  0
   31.4300  -22.1900    0.0000 C   0  0
   30.1700  -24.2900    0.0000 O   0  0
   30.1700  -27.0900    0.0000 C   0  0
   28.9800  -26.4600    0.0000 C   0  0
   27.7900  -27.0900    0.0000 C   0  0
   28.9800  -24.9900    0.0000 C   0  0
   35.0700  -28.4900    0.0000 N   0  0
   33.8100  -29.2600    0.0000 C   0  0
   36.2600  -29.1900    0.0000 C   0  0
   37.4500  -28.4900    0.0000 C   0  0
   36.2600  -30.5900    0.0000 O   0  0
   38.6400  -29.1900    0.0000 C   0  0
   39.8300  -28.4900    0.0000 C   0  0
   41.0200  -29.1900    0.0000 C   0  0
   42.2800  -28.4900    0.0000 C   0  0
   43.4700  -29.1900    0.0000 C   0  0
   44.6600  -28.4900    0.0000 C   0  0
   45.9200  -29.1900    0.0000 C   0  0
   47.1100  -28.4900    0.0000 C   0  0
   48.3000  -29.1900    0.0000 C   0  0
   49.5600  -28.4900    0.0000 C   0  0
   50.7500  -29.1900    0.0000 C   0  0
   51.9400  -28.4900    0.0000 C   0  0
   53.2000  -29.1900    0.0000 C   0  0
   54.3900  -28.5600    0.0000 C   0  0
   55.5759  -29.3040    0.0000 C   0  0
   56.8055  -28.6532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  5  6  1  0
  3  6  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13  7  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
  1 17  1  0
 17 18  1  0
 11 18  1  0
 16 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
  9 25  2  0
 10 26  1  1
  6 27  2  0
  3 28  1  1
  1 29  2  0
 17 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 12 34  1  6
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
M  END
> <Source_Id>
C15716

> <Synonyms>
Myxochromide S3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Myxochromide S3

> <Canonical_Smiles>
C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O

> <MMDid>
11389

> <Molecular_Formula>
C40H56N6O8

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.415964

$$$$

  SciTegic01210910582D

 92 93  0  0  1  0            999 V2000
    6.5810  -28.1436    0.0000 C   0  0
    7.7935  -27.4435    0.0000 C   0  0
    9.0062  -28.1436    0.0000 C   0  0
   10.2188  -27.4435    0.0000 C   0  0
   11.4314  -28.1436    0.0000 C   0  0
   12.6440  -27.4435    0.0000 C   0  0
   13.8566  -28.1436    0.0000 C   0  0
   15.0692  -27.4435    0.0000 C   0  0
   16.2819  -28.1436    0.0000 C   0  0
   17.4945  -27.4435    0.0000 C   0  0
   18.7071  -28.1436    0.0000 C   0  0
   19.9197  -27.4435    0.0000 C   0  0
   21.1323  -28.1436    0.0000 C   0  0
   22.3450  -27.4435    0.0000 C   0  0
   23.5575  -28.1436    0.0000 C   0  0
   24.7701  -27.4435    0.0000 C   0  0
   25.9828  -28.1436    0.0000 C   0  0
   27.1954  -27.4435    0.0000 C   0  0
   28.4079  -28.1436    0.0000 C   0  0
   29.6206  -27.4435    0.0000 C   0  0
   30.8332  -28.1436    0.0000 C   0  0
   32.0458  -27.4435    0.0000 C   0  0
   33.2585  -28.1436    0.0000 C   0  0
   34.4710  -27.4435    0.0000 C   0  0
   35.6837  -28.1436    0.0000 C   0  0
   36.8963  -27.4435    0.0000 C   0  0
   38.1089  -28.1436    0.0000 C   0  0
   39.3215  -27.4435    0.0000 C   0  0
   40.5341  -28.1436    0.0000 C   0  0
   41.7467  -27.4435    0.0000 C   0  0
   42.9594  -28.1436    0.0000 C   0  0
   44.1720  -27.4435    0.0000 C   0  0
   45.3845  -28.1436    0.0000 C   0  0
   46.5972  -27.4435    0.0000 C   0  0
   47.8098  -28.1436    0.0000 C   0  0
   49.0224  -27.4435    0.0000 C   0  0
   50.2350  -28.1436    0.0000 C   0  0
   51.4476  -27.4435    0.0000 C   0  0
   52.6603  -28.1436    0.0000 C   0  0
   53.8729  -27.4435    0.0000 C   0  0
   55.0855  -28.1436    0.0000 C   0  0
   56.2981  -27.4435    0.0000 C   0  0
    5.3684  -27.4435    0.0000 N   0  0
   10.2188  -26.0433    0.0000 O   0  0
   12.6440  -26.0436    0.0000 O   0  0
   17.4945  -26.0433    0.0000 O   0  0
   19.9197  -26.0437    0.0000 O   0  0
   22.3450  -26.0433    0.0000 O   0  0
   24.7701  -26.0434    0.0000 O   0  0
   29.6206  -26.0433    0.0000 O   0  0
   32.0458  -26.0434    0.0000 O   0  0
   34.4710  -26.0435    0.0000 O   0  0
   36.8963  -26.0433    0.0000 O   0  0
   38.1089  -29.5436    0.0000 C   0  0
   39.3215  -26.0435    0.0000 O   0  0
   40.5522  -25.3327    0.0000 C   0  0  2  0  0  0
   41.7571  -26.0283    0.0000 O   0  0
   42.9697  -25.3281    0.0000 C   0  0  2  0  0  0
   42.9696  -23.9279    0.0000 C   0  0  1  0  0  0
   41.7648  -23.2324    0.0000 C   0  0  2  0  0  0
   40.5522  -23.9325    0.0000 C   0  0  1  0  0  0
   53.8729  -26.0437    0.0000 O   0  0
   55.0855  -29.5437    0.0000 C   0  0
   57.5008  -28.1436    0.0000 C   0  0
   58.7135  -27.4435    0.0000 C   0  0
   59.9261  -28.1436    0.0000 C   0  0
   61.1386  -27.4435    0.0000 C   0  0
   62.3513  -28.1436    0.0000 C   0  0
   63.5639  -27.4435    0.0000 C   0  0
   64.7765  -28.1436    0.0000 C   0  0
   65.9891  -27.4435    0.0000 C   0  0
   67.2017  -28.1436    0.0000 C   0  0
   68.4144  -27.4435    0.0000 C   0  0
   69.6270  -28.1436    0.0000 C   0  0
   70.8396  -27.4435    0.0000 C   0  0
   72.0522  -28.1436    0.0000 C   0  0
   73.2648  -27.4435    0.0000 C   0  0
   74.4774  -28.1436    0.0000 N   0  0
   56.3005  -26.0434    0.0000 O   0  0
   57.4984  -29.5437    0.0000 C   0  0
   73.2648  -26.0437    0.0000 O   0  0
   75.7001  -27.4376    0.0000 C   0  0
   76.9655  -28.0011    0.0000 C   0  0
   77.8924  -26.9717    0.0000 C   0  0
   77.1999  -25.7722    0.0000 C   0  0
   75.8450  -26.0601    0.0000 C   0  0
   77.2559  -29.3680    0.0000 O   0  0
   74.7830  -25.1037    0.0000 O   0  0
   44.2014  -26.0390    0.0000 C   0  0
   44.1880  -23.2243    0.0000 O   0  0
   41.7649  -21.8430    0.0000 O   0  0
   39.3320  -23.2280    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 26 53  2  0
 27 54  1  0
 28 55  1  0
 56 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 56 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 42 79  1  0
 64 80  1  0
 77 81  2  0
 78 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 82 86  1  0
 83 87  1  0
 86 88  2  0
 58 89  1  6
 59 90  1  1
 60 91  1  6
 61 92  1  6
M  END
> <Source_Id>
C15717

> <Synonyms>
ECO 02301

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ECO 02301

> <Canonical_Smiles>
CC(\C=C\CC\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCCN

> <MMDid>
11390

> <Molecular_Formula>
C70H108N2O20

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1296.749548

$$$$

  SciTegic01210910582D

 94 97  0  0  1  0            999 V2000
   51.9374  -26.0854    0.0000 C   0  0  1  0  0  0
   53.1521  -25.3841    0.0000 C   0  0
   54.3668  -26.0854    0.0000 C   0  0
   55.5815  -25.3841    0.0000 C   0  0
   56.7983  -26.0866    0.0000 C   0  0
   56.7983  -27.4892    0.0000 N   0  0
   51.9374  -27.4880    0.0000 C   0  0
   50.7227  -28.1893    0.0000 N   0  0
   57.9960  -28.1808    0.0000 C   0  0
   50.7227  -29.5920    0.0000 C   0  0  2  0  0  0
   57.9960  -29.5834    0.0000 C   0  0  1  0  0  0
   51.9598  -30.2933    0.0000 C   0  0
   53.1746  -29.5920    0.0000 N   0  0
   54.3893  -30.2933    0.0000 C   0  0  2  0  0  0
   55.6039  -29.5920    0.0000 C   0  0
   56.8187  -30.2933    0.0000 N   0  0
   53.1521  -28.1893    0.0000 O   0  0
   50.7227  -25.3841    0.0000 N   0  0
   49.5080  -26.0854    0.0000 C   0  0
   48.2933  -25.3841    0.0000 C   0  0  1  0  0  0
   47.0786  -26.0854    0.0000 N   0  0
   45.8639  -25.3841    0.0000 C   0  0
   44.6492  -26.0854    0.0000 C   0  0  2  0  0  0
   43.4345  -25.3841    0.0000 N   0  0
   59.1864  -27.4934    0.0000 O   0  0
   59.1999  -30.2637    0.0000 C   0  0  2  0  0  0
   55.6039  -28.1894    0.0000 O   0  0
   49.5277  -30.2884    0.0000 C   0  0
   51.9653  -31.6956    0.0000 O   0  0
   54.3893  -31.6959    0.0000 C   0  0  2  0  0  0
   55.6060  -32.3984    0.0000 O   0  0
   53.1766  -32.3960    0.0000 C   0  0
   60.4175  -29.5453    0.0000 O   0  0
   59.2128  -31.6958    0.0000 C   0  0
   48.3314  -29.6040    0.0000 C   0  0
   47.1467  -30.2944    0.0000 C   0  0
   45.9452  -29.6070    0.0000 N   0  0
   44.7630  -30.2958    0.0000 C   0  0
   45.9452  -28.2044    0.0000 O   0  0
   44.6985  -31.6958    0.0000 O   0  0
   49.5080  -27.4878    0.0000 O   0  0
   48.2933  -23.9815    0.0000 C   0  0
   47.0765  -23.2790    0.0000 C   0  0
   47.0765  -21.8764    0.0000 C   0  0
   45.8788  -21.1848    0.0000 N   0  0
   45.8788  -19.7821    0.0000 C   0  0
   44.6884  -21.8721    0.0000 O   0  0
   47.1176  -19.0668    0.0000 O   0  0
   45.8639  -23.9818    0.0000 O   0  0
   44.6492  -27.4880    0.0000 C   0  0
   43.4304  -28.1916    0.0000 O   0  0
   42.2369  -26.0854    0.0000 C   0  0
   41.0221  -25.3841    0.0000 C   0  0  1  0  0  0
   39.8075  -26.0854    0.0000 N   0  0
   38.5928  -25.3841    0.0000 C   0  0
   37.3780  -26.0854    0.0000 C   0  0  2  0  0  0
   36.1634  -25.3841    0.0000 N   0  0
   34.9487  -26.0854    0.0000 C   0  0
   33.7339  -25.3841    0.0000 C   0  0  2  0  0  0
   42.2412  -27.4879    0.0000 O   0  0
   41.0221  -23.9817    0.0000 C   0  0
   39.7886  -23.2694    0.0000 C   0  0
   39.7886  -21.8667    0.0000 C   0  0
   38.5907  -21.1751    0.0000 N   0  0
   38.5906  -19.7738    0.0000 C   0  0
   37.3924  -19.0819    0.0000 N   0  0
   39.8217  -19.0628    0.0000 N   0  0
   38.5928  -23.9816    0.0000 O   0  0
   37.3780  -27.4877    0.0000 C   0  0
   36.1425  -28.2014    0.0000 O   0  0
   34.9487  -27.4879    0.0000 O   0  0
   33.7339  -23.9818    0.0000 C   0  0
   32.5193  -23.2805    0.0000 C   0  0
   31.3045  -23.9818    0.0000 N   0  0
   31.3045  -25.3841    0.0000 C   0  0
   32.5193  -26.0854    0.0000 N   0  0
   30.0898  -26.0854    0.0000 C   0  0
   30.0898  -27.4880    0.0000 C   0  0
   31.3046  -28.1893    0.0000 C   0  0
   32.5193  -27.4880    0.0000 C   0  0
   28.8504  -25.3695    0.0000 N   0  0
   27.6399  -26.0681    0.0000 C   0  0
   26.4569  -25.3849    0.0000 C   0  0
   25.2597  -26.0759    0.0000 C   0  0
   27.6392  -27.4876    0.0000 O   0  0
   24.0702  -25.3888    0.0000 C   0  0
   22.8765  -26.0780    0.0000 O   0  0
   24.0703  -23.9817    0.0000 O   0  0
   31.3046  -29.5920    0.0000 C   0  0
   32.5193  -30.2933    0.0000 C   0  0
   33.7339  -29.5920    0.0000 C   0  0
   33.7339  -28.1893    0.0000 C   0  0
   32.5193  -31.6959    0.0000 O   0  0
   34.9255  -30.2802    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
  7 17  2  0
  1 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  9 25  2  0
 11 16  1  6
 11 26  1  0
 15 27  2  0
 10 28  1  6
 12 29  2  0
 14 30  1  0
 30 31  1  6
 30 32  1  0
 26 33  1  6
 26 34  1  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 38 40  2  0
 19 41  2  0
 20 42  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 46 48  2  0
 22 49  2  0
 23 50  1  1
 50 51  1  0
 24 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 59 58  1  1
 52 60  2  0
 53 61  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 55 68  2  0
 56 69  1  1
 69 70  1  0
 58 71  2  0
 59 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 59 76  1  0
 75 76  1  0
 75 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 76 80  1  0
 77 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 82 85  2  0
 84 86  1  0
 86 87  1  0
 86 88  2  0
 79 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 80 92  1  0
 90 93  1  0
 91 94  1  0
M  END
> <Source_Id>
C15718

> <Synonyms>
Pyoverdine I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pyoverdine I

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CCCCNC1=O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCN=C3N2c4cc(O)c(O)cc4C=C3NC(=O)CC
C(=O)O)[C@@H](C)O

> <MMDid>
11391

> <Molecular_Formula>
C55H83N17O22

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1333.589863

$$$$

  SciTegic01210910582D

 39 38  0  0  1  0            999 V2000
   24.4300  -26.6000    0.0000 N   0  0
   24.4300  -28.0000    0.0000 C   0  0
   25.6424  -28.7000    0.0000 O   0  0
   25.6424  -25.9000    0.0000 O   0  0
   24.4300  -23.8000    0.0000 C   0  0
   23.2176  -24.5000    0.0000 C   0  0
   23.2176  -25.9000    0.0000 C   0  0
   26.8549  -22.4000    0.0000 N   0  0
   25.6424  -21.7000    0.0000 C   0  0
   24.4300  -22.4000    0.0000 C   0  0  2  0  0  0
   29.2797  -23.8000    0.0000 O   0  0
   29.2797  -22.4000    0.0000 C   0  0
   28.0673  -21.7000    0.0000 C   0  0  1  0  0  0
   31.7046  -22.4000    0.0000 O   0  0
   30.4922  -21.7000    0.0000 N   0  0
   32.9170  -20.3000    0.0000 C   0  0
   31.7046  -19.6000    0.0000 C   0  0
   30.4922  -20.3000    0.0000 C   0  0
   34.1295  -22.4000    0.0000 O   0  0
   35.3419  -21.7000    0.0000 C   0  0
   35.3419  -20.3000    0.0000 N   0  0
   34.1295  -19.6000    0.0000 C   0  0  2  0  0  0
   36.5544  -23.8000    0.0000 C   0  0
   36.5544  -22.4000    0.0000 C   0  0  1  0  0  0
   35.3419  -25.9000    0.0000 O   0  0
   36.5544  -26.6000    0.0000 N   0  0
   37.7668  -25.9000    0.0000 C   0  0
   37.7668  -24.5000    0.0000 C   0  0
   35.3419  -28.7000    0.0000 O   0  0
   36.5544  -28.0000    0.0000 C   0  0
   23.2176  -21.7000    0.0000 N   0  0
   25.6424  -20.3002    0.0000 O   0  0
   28.0673  -20.3000    0.0000 C   0  0  2  0  0  0
   29.2818  -19.5988    0.0000 O   0  0
   26.8569  -19.6012    0.0000 C   0  0
   34.1295  -18.2003    0.0000 C   0  0
   35.3648  -17.4869    0.0000 O   0  0
   32.9400  -17.5133    0.0000 O   0  0
   37.7560  -21.7062    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  6
 14 15  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 16 22  1  0
 23 24  1  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  2  0
 26 30  1  0
 10 31  1  1
  9 32  2  0
 13 33  1  0
 33 34  1  0
 33 35  1  1
 22 36  1  1
 36 37  1  0
 36 38  2  0
 24 39  1  6
M  END
> <Source_Id>
C15719

> <Synonyms>
Coelichelin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coelichelin

> <Canonical_Smiles>
C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)O

> <MMDid>
11392

> <Molecular_Formula>
C21H39N7O11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.270758

$$$$

  SciTegic01210910582D

 32 34  0  0  0  0            999 V2000
   23.0300  -19.5300    0.0000 C   0  0
   23.0300  -20.9300    0.0000 C   0  0
   24.2424  -21.6300    0.0000 C   0  0
   25.4549  -20.9300    0.0000 C   0  0
   25.4549  -19.5300    0.0000 C   0  0
   24.2424  -18.8300    0.0000 C   0  0
   26.6673  -21.6300    0.0000 N   0  0
   27.8797  -20.9300    0.0000 C   0  0
   27.8797  -19.5300    0.0000 C   0  0
   24.2424  -17.4302    0.0000 N   0  0
   23.0132  -16.7203    0.0000 C   0  0
   25.4380  -16.7398    0.0000 C   0  0
   26.6252  -17.4252    0.0000 C   0  0
   25.4382  -15.3303    0.0000 C   0  0
   27.8166  -16.7372    0.0000 N   0  0
   26.6253  -18.8298    0.0000 O   0  0
   29.0059  -17.4239    0.0000 C   0  0
   30.1962  -16.7366    0.0000 C   0  0
   29.0061  -18.8298    0.0000 C   0  0
   31.3861  -17.4236    0.0000 O   0  0
   26.6295  -14.6424    0.0000 C   0  0
   24.2047  -14.6178    0.0000 C   0  0
   24.2424  -23.0298    0.0000 C   0  0
   23.0076  -23.7300    0.0000 C   0  0
   25.4324  -23.7300    0.0000 C   0  0
   26.6449  -23.0300    0.0000 C   0  0
   27.8573  -23.7300    0.0000 C   0  0
   29.0697  -23.0300    0.0000 C   0  0
   23.0300  -22.3298    0.0000 C   0  0
   30.2673  -23.7215    0.0000 C   0  0
   29.0697  -21.6301    0.0000 C   0  0
   21.6076  -23.7300    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19  9  1  0
 18 20  1  0
 14 21  1  0
 14 22  1  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 23 29  1  0
 28 30  1  0
 28 31  1  0
 24 32  2  0
M  END
> <Source_Id>
C15720

> <Synonyms>
Lyngbyatoxin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lyngbyatoxin

> <Canonical_Smiles>
CC(C)C1N(C)c2ccc(c3[nH]cc(CC(CO)NC1=O)c23)C(C)(CCC=C(C)C)C=C

> <MMDid>
11393

> <Molecular_Formula>
C27H39N3O2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.304227

$$$$

  SciTegic01210910582D

 76 81  0  0  1  0            999 V2000
   23.9400  -21.2100    0.0000 C   0  0
   23.9400  -22.6100    0.0000 O   0  0
   25.1524  -23.3100    0.0000 C   0  0
   26.3649  -22.6100    0.0000 C   0  0
   26.3649  -21.2100    0.0000 N   0  0
   25.1524  -20.5100    0.0000 C   0  0  1  0  0  0
   28.7897  -22.6100    0.0000 C   0  0
   28.7897  -21.2100    0.0000 C   0  0  1  0  0  0
   27.5773  -20.5100    0.0000 C   0  0
   30.0022  -23.3100    0.0000 S   0  0
   31.2146  -22.6100    0.0000 O   0  0
   31.2146  -21.2100    0.0000 C   0  0
   30.0022  -20.5100    0.0000 N   0  0
   32.4270  -23.3100    0.0000 O   0  0
   33.6395  -22.6100    0.0000 C   0  0
   33.6395  -21.2100    0.0000 N   0  0
   32.4270  -20.5100    0.0000 C   0  0  1  0  0  0
   30.0022  -24.7100    0.0000 S   0  0
   31.2146  -25.4100    0.0000 C   0  0
   27.5773  -24.7100    0.0000 O   0  0
   28.7898  -25.4100    0.0000 O   0  0
   25.1525  -24.7101    0.0000 C   0  0  2  0  0  0
   26.3649  -25.4100    0.0000 C   0  0
   33.6394  -25.4100    0.0000 C   0  0
   34.8519  -24.7100    0.0000 C   0  0
   34.8519  -23.3100    0.0000 C   0  0  1  0  0  0
   33.6394  -26.8100    0.0000 N   0  0
   34.8519  -27.5100    0.0000 C   0  0  2  0  0  0
   36.0643  -26.8100    0.0000 C   0  0
   36.0643  -25.4100    0.0000 O   0  0
   31.2146  -26.8100    0.0000 C   0  0  1  0  0  0
   32.4270  -27.5100    0.0000 C   0  0
   28.7897  -26.8099    0.0000 C   0  0
   30.0021  -27.5100    0.0000 N   0  0
   26.3648  -26.8098    0.0000 N   0  0
   27.5772  -27.5099    0.0000 C   0  0  1  0  0  0
   27.5771  -28.9100    0.0000 C   0  0
   30.0020  -28.9097    0.0000 C   0  0
   32.4270  -28.9099    0.0000 O   0  0
   34.8519  -28.9100    0.0000 C   0  0
   36.0704  -29.6135    0.0000 C   0  0
   33.6456  -29.6065    0.0000 C   0  0
   37.2660  -27.5038    0.0000 O   0  0
   36.0704  -22.6065    0.0000 N   0  0
   37.2689  -23.2986    0.0000 C   0  0
   38.4548  -22.6140    0.0000 C   0  0
   37.2691  -24.7097    0.0000 O   0  0
   32.4270  -19.1101    0.0000 C   0  0
   30.0022  -19.1103    0.0000 C   0  0
   27.5773  -19.1100    0.0000 O   0  0
   25.1524  -19.1102    0.0000 C   0  0
   23.9232  -18.4004    0.0000 C   0  0
   26.3480  -18.4198    0.0000 C   0  0
   22.7276  -20.5100    0.0000 O   0  0
   23.9234  -25.4200    0.0000 N   0  0
   22.7191  -24.7249    0.0000 C   0  0
   21.5364  -25.4079    0.0000 C   0  0
   22.7186  -23.3104    0.0000 O   0  0
   20.3426  -24.7187    0.0000 N   0  0
   19.1302  -25.4188    0.0000 C   0  0
   19.1302  -26.8188    0.0000 C   0  0
   20.3240  -27.5080    0.0000 N   0  0
   21.5364  -26.8079    0.0000 C   0  0
   17.9177  -24.7188    0.0000 C   0  0
   16.7053  -25.4188    0.0000 C   0  0
   16.7053  -26.8188    0.0000 C   0  0
   17.9178  -27.5188    0.0000 C   0  0
   39.6468  -23.3025    0.0000 N   0  0
   40.8593  -22.6026    0.0000 C   0  0
   40.8595  -21.2026    0.0000 C   0  0
   39.6675  -20.5142    0.0000 N   0  0
   38.4549  -21.2140    0.0000 C   0  0
   42.0716  -23.3028    0.0000 C   0  0
   43.2842  -22.6029    0.0000 C   0  0
   43.2844  -21.2029    0.0000 C   0  0
   42.0720  -20.5028    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  8  7  1  1
  8  9  1  0
  5  9  1  0
  7 10  1  0
 11 12  2  0
 12 13  1  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 10 18  1  0
 18 19  1  0
  3 22  1  0
 22 23  1  0
 20 23  2  0
 25 26  1  0
 26 15  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  1  0
 31 19  1  1
 31 32  1  0
 27 32  1  0
 21 33  2  0
 33 34  1  0
 31 34  1  0
 23 35  1  0
 35 36  1  0
 33 36  1  0
 36 37  1  6
 34 38  1  0
 32 39  2  0
 28 40  1  6
 40 41  1  0
 40 42  1  0
 29 43  2  0
 26 44  1  6
 44 45  1  0
 45 46  1  0
 45 47  2  0
 17 48  1  6
 13 49  1  0
  9 50  2  0
  6 51  1  6
 51 52  1  0
 51 53  1  0
  1 54  2  0
 22 55  1  6
 55 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 57 63  1  0
 60 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 61 67  1  0
 46 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 46 72  1  0
 69 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 70 76  1  0
M  END
> <Source_Id>
C15721

> <Synonyms>
Triostin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Triostin A

> <Canonical_Smiles>
CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c3cnc4ccccc4n3)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c5cnc6ccccc6n5)C(=O)N[C@@H](C)C(=O)N2C

> <MMDid>
11394

> <Molecular_Formula>
C50H62N12O12S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1086.40516

$$$$

  SciTegic01210910582D

 77 82  0  0  1  0            999 V2000
   35.6239  -22.9046    0.0000 C   0  0
   35.6239  -24.2898    0.0000 O   0  0
   36.8705  -24.9824    0.0000 C   0  0
   38.0480  -24.2898    0.0000 C   0  0
   38.0480  -22.9046    0.0000 N   0  0
   36.8705  -22.2120    0.0000 C   0  0
   40.4721  -22.9046    0.0000 C   0  0
   39.2254  -22.2120    0.0000 C   0  0
   42.8269  -24.2898    0.0000 O   0  0
   42.8269  -22.9046    0.0000 C   0  0
   41.6495  -22.2120    0.0000 N   0  0
   44.0736  -24.9824    0.0000 O   0  0
   45.2510  -24.2898    0.0000 C   0  0
   45.2510  -22.9046    0.0000 N   0  0
   44.0736  -22.2120    0.0000 C   0  0
   39.2254  -26.3676    0.0000 O   0  0
   40.4721  -27.0602    0.0000 O   0  0
   36.8705  -26.3676    0.0000 C   0  0  2  0  0  0
   38.0480  -27.0602    0.0000 C   0  0
   45.2510  -27.0602    0.0000 C   0  0
   46.4284  -26.3676    0.0000 C   0  0
   46.4284  -24.9824    0.0000 C   0  0  1  0  0  0
   45.2510  -28.4454    0.0000 N   0  0
   46.4284  -29.1380    0.0000 C   0  0
   47.6751  -28.4454    0.0000 C   0  0
   47.6751  -27.0602    0.0000 O   0  0
   42.8269  -28.4454    0.0000 C   0  0
   44.0736  -29.1380    0.0000 C   0  0
   40.4721  -28.4454    0.0000 C   0  0
   41.6495  -29.1380    0.0000 N   0  0
   38.0480  -28.4454    0.0000 N   0  0
   39.2254  -29.1380    0.0000 C   0  0
   39.2254  -30.5924    0.0000 C   0  0
   41.6495  -30.5924    0.0000 C   0  0
   44.0736  -30.5924    0.0000 O   0  0
   46.4284  -30.5924    0.0000 C   0  0
   47.6751  -31.2850    0.0000 C   0  0
   45.2510  -31.2158    0.0000 C   0  0
   48.8525  -29.1380    0.0000 O   0  0
   47.6751  -24.2898    0.0000 N   0  0
   48.8525  -24.9824    0.0000 C   0  0
   50.0299  -24.2898    0.0000 C   0  0
   48.8525  -26.3676    0.0000 O   0  0
   44.0736  -20.8268    0.0000 C   0  0
   41.6495  -20.8268    0.0000 C   0  0
   39.2254  -20.8268    0.0000 O   0  0
   36.8705  -20.8268    0.0000 C   0  0
   35.6239  -20.1342    0.0000 C   0  0
   38.0480  -20.1342    0.0000 C   0  0
   34.4465  -22.2120    0.0000 O   0  0
   35.6239  -27.1294    0.0000 N   0  0
   34.4465  -26.4368    0.0000 C   0  0
   33.2690  -27.0602    0.0000 C   0  0
   34.4465  -24.9824    0.0000 O   0  0
   32.0916  -26.4368    0.0000 N   0  0
   30.9142  -27.1294    0.0000 C   0  0
   30.9142  -28.5146    0.0000 C   0  0
   32.0916  -29.1380    0.0000 N   0  0
   33.2690  -28.4454    0.0000 C   0  0
   29.6675  -26.4368    0.0000 C   0  0
   28.4901  -27.1294    0.0000 C   0  0
   28.4901  -28.5146    0.0000 C   0  0
   29.6675  -29.2072    0.0000 C   0  0
   51.2073  -24.9824    0.0000 N   0  0
   52.3847  -24.2898    0.0000 C   0  0
   52.3847  -22.9046    0.0000 C   0  0
   51.2073  -22.2120    0.0000 N   0  0
   50.0299  -22.9046    0.0000 C   0  0
   53.6314  -24.9824    0.0000 C   0  0
   54.8088  -24.2898    0.0000 C   0  0
   54.8088  -22.9046    0.0000 C   0  0
   53.6314  -22.2120    0.0000 C   0  0
   40.4721  -24.2898    0.0000 C   0  0
   42.8269  -27.0602    0.0000 C   0  0
   42.0179  -25.2594    0.0000 S   0  0
   44.2121  -27.0602    0.0000 S   0  0
   44.7662  -25.8606    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  5  8  1  0
  9 10  2  0
 10 11  1  0
  7 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
  3 18  1  0
 18 19  1  0
 16 19  2  0
 21 22  1  0
 22 13  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 27 28  1  0
 23 28  1  0
 17 29  2  0
 29 30  1  0
 27 30  1  0
 19 31  1  0
 31 32  1  0
 29 32  1  0
 32 33  1  0
 30 34  1  0
 28 35  2  0
 24 36  1  0
 36 37  1  0
 36 38  1  0
 25 39  2  0
 22 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 15 44  1  0
 11 45  1  0
  8 46  2  0
  6 47  1  0
 47 48  1  0
 47 49  1  0
  1 50  2  0
 18 51  1  6
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 53 59  1  0
 56 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 57 63  1  0
 42 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 42 68  1  0
 65 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 66 72  1  0
  7 73  1  0
 27 74  1  0
 73 75  1  0
 75 74  1  0
 74 76  1  0
 76 77  1  0
M  END
> <Source_Id>
C15722

> <Synonyms>
Quinomycin A
 Echinomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinomycin A

> <Canonical_Smiles>
CSC1SCC2N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C2=O)NC(=O)c3cnc4ccccc4n3)NC(=O)c5cnc6ccccc6n5

> <MMDid>
11395

> <Molecular_Formula>
C51H64N12O12S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1100.42081

$$$$

  SciTegic01210910582D

 54 56  0  0  1  0            999 V2000
   15.2600  -16.6600    0.0000 C   0  0  2  0  0  0
   15.2600  -18.0600    0.0000 N   0  0
   16.4724  -18.7600    0.0000 C   0  0
   17.6849  -18.0600    0.0000 O   0  0
   17.6849  -16.6600    0.0000 O   0  0
   16.4724  -15.9600    0.0000 C   0  0
   16.4724  -20.1600    0.0000 C   0  0  1  0  0  0
   17.6849  -20.8600    0.0000 N   0  0
   18.8973  -20.1600    0.0000 C   0  0
   18.8973  -18.7600    0.0000 O   0  0
   20.1097  -20.8600    0.0000 C   0  0  1  0  0  0
   21.3222  -20.1600    0.0000 N   0  0
   22.5346  -20.8600    0.0000 C   0  0
   23.7470  -20.1600    0.0000 C   0  0  2  0  0  0
   23.7470  -18.7600    0.0000 N   0  0
   24.9595  -18.0600    0.0000 C   0  0
   24.9595  -16.6600    0.0000 C   0  0
   23.7470  -15.9600    0.0000 N   0  0
   23.7470  -14.5600    0.0000 C   0  0
   22.5346  -13.8600    0.0000 C   0  0  1  0  0  0
   21.3222  -14.5600    0.0000 N   0  0
   17.6849  -13.8600    0.0000 C   0  0  2  0  0  0
   16.4724  -14.5600    0.0000 N   0  0
   19.0849  -13.8600    0.0000 C   0  0
   20.1097  -22.2599    0.0000 C   0  0  1  0  0  0
   18.8825  -22.9685    0.0000 C   0  0
   21.3074  -22.9514    0.0000 C   0  0
   21.3074  -24.3514    0.0000 C   0  0
   22.5346  -22.2600    0.0000 O   0  0
   24.9466  -20.8527    0.0000 C   0  0
   26.1359  -20.1660    0.0000 C   0  0
   27.3262  -20.8534    0.0000 C   0  0
   28.5161  -20.1664    0.0000 N   0  0
   27.3263  -22.2598    0.0000 O   0  0
   26.1946  -18.7734    0.0000 O   0  0
   24.9466  -13.8673    0.0000 O   0  0
   22.5346  -12.4600    0.0000 C   0  0
   23.7511  -11.7577    0.0000 C   0  0
   24.9486  -12.4492    0.0000 C   0  0
   26.1611  -11.7493    0.0000 C   0  0
   26.1613  -10.3493    0.0000 C   0  0
   24.9637   -9.6578    0.0000 C   0  0
   23.7512  -10.3577    0.0000 C   0  0
   27.3830   -9.6440    0.0000 O   0  0
   17.3244  -12.5142    0.0000 C   0  0
   15.9443  -12.1437    0.0000 C   0  0
   14.9785  -13.1083    0.0000 C   0  0
   15.5750  -10.7640    0.0000 C   0  0
   15.2433  -20.8698    0.0000 C   0  0
   14.0392  -20.1747    0.0000 O   0  0
   13.9285  -16.2274    0.0000 C   0  0
   13.1056  -17.3600    0.0000 C   0  0  1  0  0  0
   13.9285  -18.4926    0.0000 C   0  0
   11.6900  -17.3600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
  6 23  1  0
 22 24  1  0
 24 21  2  0
 11 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 13 29  2  0
 14 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 16 35  2  0
 19 36  2  0
 20 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 44  1  0
 22 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  1  0
  7 49  1  1
 49 50  1  0
  1 51  1  1
 51 52  1  0
 52 53  1  0
  2 53  1  0
 52 54  1  1
M  END
> <Source_Id>
C15723

> <Synonyms>
Nostocyclopeptide A1

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nostocyclopeptide A1

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C\[C@H](CC(C)C)NC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](CO)NC1=O

> <MMDid>
11396

> <Molecular_Formula>
C37H56N8O9

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.417027

$$$$

  SciTegic01210910582D

 57 60  0  0  1  0            999 V2000
   36.8900  -25.3400    0.0000 C   0  0  2  0  0  0
   36.8900  -26.7400    0.0000 N   0  0
   38.0800  -27.4400    0.0000 C   0  0
   39.2700  -26.7400    0.0000 O   0  0
   39.2700  -25.3400    0.0000 O   0  0
   38.0800  -24.7100    0.0000 C   0  0
   38.0800  -28.8400    0.0000 C   0  0  1  0  0  0
   39.2700  -29.5400    0.0000 N   0  0
   40.4600  -28.8400    0.0000 C   0  0
   40.4600  -27.4400    0.0000 O   0  0
   41.6500  -29.5400    0.0000 C   0  0  1  0  0  0
   42.8400  -28.8400    0.0000 N   0  0
   44.0300  -29.5400    0.0000 C   0  0
   45.2900  -28.8400    0.0000 C   0  0  2  0  0  0
   45.2900  -27.4400    0.0000 N   0  0
   46.4800  -26.7400    0.0000 C   0  0
   46.4800  -25.3400    0.0000 C   0  0
   45.2900  -24.7100    0.0000 N   0  0
   45.2900  -23.3100    0.0000 C   0  0
   44.0300  -22.6100    0.0000 C   0  0  1  0  0  0
   42.8400  -23.3100    0.0000 N   0  0
   39.2700  -22.6100    0.0000 C   0  0  2  0  0  0
   38.0800  -23.3100    0.0000 N   0  0
   40.6700  -22.6100    0.0000 C   0  0
   41.6500  -30.9400    0.0000 C   0  0  1  0  0  0
   40.4600  -31.6400    0.0000 C   0  0
   42.8400  -31.5700    0.0000 C   0  0
   42.8400  -32.9700    0.0000 C   0  0
   44.0300  -30.9400    0.0000 O   0  0
   46.4800  -29.5400    0.0000 C   0  0
   47.6000  -28.8400    0.0000 C   0  0
   48.7900  -29.5400    0.0000 C   0  0
   49.9800  -28.8400    0.0000 N   0  0
   48.7900  -30.9400    0.0000 O   0  0
   47.6700  -27.4400    0.0000 O   0  0
   46.4800  -22.6100    0.0000 O   0  0
   44.0300  -21.2100    0.0000 C   0  0
   45.2900  -20.5100    0.0000 C   0  0
   46.4800  -21.2100    0.0000 C   0  0
   47.6700  -20.5100    0.0000 C   0  0
   47.6700  -19.1100    0.0000 C   0  0
   46.4800  -18.4100    0.0000 C   0  0
   45.2900  -19.1100    0.0000 C   0  0
   48.8600  -18.4100    0.0000 O   0  0
   38.9200  -21.2800    0.0000 C   0  0
   37.5200  -20.9300    0.0000 C   0  0
   36.8200  -29.5400    0.0000 C   0  0
   35.6300  -28.8400    0.0000 O   0  0
   35.5600  -24.9200    0.0000 C   0  0
   34.7200  -26.0400    0.0000 C   0  0  1  0  0  0
   35.5600  -27.1600    0.0000 C   0  0
   33.3200  -26.0400    0.0000 C   0  0
   37.1350  -19.5840    0.0000 C   0  0
   35.7768  -19.2444    0.0000 C   0  0
   34.8036  -20.2509    0.0000 C   0  0
   35.1886  -21.5969    0.0000 C   0  0
   36.5468  -21.9365    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
  6 23  1  0
 22 24  1  0
 24 21  2  0
 11 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 13 29  2  0
 14 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 16 35  2  0
 19 36  2  0
 20 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 44  1  0
 22 45  1  1
 45 46  1  0
  7 47  1  1
 47 48  1  0
  1 49  1  1
 49 50  1  0
 50 51  1  0
  2 51  1  0
 50 52  1  1
 46 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 46 57  1  0
M  END
> <Source_Id>
C15724

> <Synonyms>
Nostocyclopeptide A2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nostocyclopeptide A2

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc3ccccc3)NC(=O)[C@@H]4C[C@H](C)CN4C(=O)[C@H](CO)NC1=O

> <MMDid>
11397

> <Molecular_Formula>
C40H54N8O9

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.401377

$$$$

  SciTegic01210910582D

 58 61  0  0  1  0            999 V2000
   36.9600  -25.3400    0.0000 C   0  0  2  0  0  0
   36.9600  -26.7400    0.0000 N   0  0
   38.0800  -27.4400    0.0000 C   0  0
   39.2700  -26.7400    0.0000 O   0  0
   39.2700  -25.3400    0.0000 O   0  0
   38.0800  -24.7100    0.0000 C   0  0
   38.0800  -28.8400    0.0000 C   0  0  1  0  0  0
   39.2700  -29.5400    0.0000 N   0  0
   40.4600  -28.8400    0.0000 C   0  0
   40.4600  -27.4400    0.0000 O   0  0
   41.6500  -29.5400    0.0000 C   0  0  1  0  0  0
   42.8400  -28.8400    0.0000 N   0  0
   44.0300  -29.5400    0.0000 C   0  0
   45.2900  -28.8400    0.0000 C   0  0  2  0  0  0
   45.2900  -27.4400    0.0000 N   0  0
   46.4800  -26.7400    0.0000 C   0  0
   46.4800  -25.3400    0.0000 C   0  0
   45.2900  -24.7100    0.0000 N   0  0
   45.2900  -23.3100    0.0000 C   0  0
   44.0300  -22.6100    0.0000 C   0  0  1  0  0  0
   42.8400  -23.3100    0.0000 N   0  0
   39.2700  -22.6100    0.0000 C   0  0  2  0  0  0
   38.0800  -23.3100    0.0000 N   0  0
   40.6700  -22.6100    0.0000 C   0  0
   41.6500  -30.9400    0.0000 C   0  0  1  0  0  0
   40.4600  -31.6400    0.0000 C   0  0
   42.8400  -31.5700    0.0000 C   0  0
   42.8400  -32.9700    0.0000 C   0  0
   44.0300  -30.9400    0.0000 O   0  0
   46.4800  -29.5400    0.0000 C   0  0
   47.6000  -28.8400    0.0000 C   0  0
   48.7900  -29.5400    0.0000 C   0  0
   49.9800  -28.8400    0.0000 N   0  0
   48.7900  -30.9400    0.0000 O   0  0
   47.6700  -27.4400    0.0000 O   0  0
   46.4800  -22.6100    0.0000 O   0  0
   44.0300  -21.2100    0.0000 C   0  0
   45.2900  -20.5100    0.0000 C   0  0
   46.4800  -21.2100    0.0000 C   0  0
   47.6700  -20.5100    0.0000 C   0  0
   47.6700  -19.1100    0.0000 C   0  0
   46.4800  -18.4100    0.0000 C   0  0
   45.2900  -19.1100    0.0000 C   0  0
   48.8600  -18.4100    0.0000 O   0  0
   38.9200  -21.2800    0.0000 C   0  0
   37.5200  -20.9300    0.0000 C   0  0
   36.8900  -29.5400    0.0000 C   0  0
   35.7000  -28.8400    0.0000 O   0  0
   35.6300  -24.9200    0.0000 C   0  0
   34.7900  -26.0400    0.0000 C   0  0  1  0  0  0
   35.6300  -27.1600    0.0000 C   0  0
   33.3900  -26.0400    0.0000 C   0  0
   37.1700  -19.6000    0.0000 C   0  0
   35.8400  -19.2500    0.0000 C   0  0
   34.8600  -20.2300    0.0000 C   0  0
   35.2100  -21.6300    0.0000 C   0  0
   36.6100  -21.9100    0.0000 C   0  0
   33.5108  -19.8563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
  6 23  1  0
 22 24  1  0
 24 21  2  0
 11 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 13 29  2  0
 14 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 16 35  2  0
 19 36  2  0
 20 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 44  1  0
 22 45  1  1
 45 46  1  0
  7 47  1  1
 47 48  1  0
  1 49  1  1
 49 50  1  0
 50 51  1  0
  2 51  1  0
 50 52  1  1
 46 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 46 57  1  0
 55 58  1  0
M  END
> <Source_Id>
C15725

> <Synonyms>
Nostocyclopeptide A3

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nostocyclopeptide A3

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](C)CN4C(=O)[C@H](CO)NC1=O

> <MMDid>
11398

> <Molecular_Formula>
C41H56N8O9

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.417027

$$$$

  SciTegic01210910582D

 27 26  0  0  0  0            999 V2000
   17.5000  -21.4200    0.0000 O   0  0
   18.7124  -20.7200    0.0000 C   0  0
   19.9249  -21.4200    0.0000 C   0  0
   21.1373  -20.7200    0.0000 C   0  0
   22.3497  -21.4200    0.0000 C   0  0
   23.5622  -20.7200    0.0000 C   0  0
   24.7746  -21.4200    0.0000 C   0  0
   25.9870  -20.7200    0.0000 C   0  0
   27.1995  -21.4200    0.0000 C   0  0
   28.4119  -20.7200    0.0000 C   0  0
   29.6244  -21.4200    0.0000 N   0  0
   30.8368  -20.7200    0.0000 C   0  0
   32.0492  -21.4200    0.0000 C   0  0
   33.2617  -20.7200    0.0000 N   0  0
   34.4741  -21.4200    0.0000 C   0  0
   19.9249  -22.8198    0.0000 N   0  0
   21.1373  -19.3200    0.0000 O   0  0
   23.5622  -19.3203    0.0000 O   0  0
   24.7746  -22.8200    0.0000 N   0  0
   25.9870  -19.3201    0.0000 O   0  0
   27.1995  -22.8197    0.0000 O   0  0
   28.4119  -19.3200    0.0000 O   0  0
   30.8368  -19.3204    0.0000 C   0  0
   32.0741  -18.6057    0.0000 N   0  0
   29.6493  -18.6346    0.0000 O   0  0
   35.6607  -20.7345    0.0000 N   0  0
   34.4743  -22.8196    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
 15 26  1  0
 15 27  2  0
M  END
> <Source_Id>
C15726

> <Synonyms>
Zwittermicin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zwittermicin A

> <Canonical_Smiles>
NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(=O)N)C(=O)N

> <MMDid>
11399

> <Molecular_Formula>
C13H28N6O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.196864

$$$$

  SciTegic01210910582D

 76 81  0  0  0  0            999 V2000
   20.7200  -21.6300    0.0000 C   0  0
   20.7200  -20.2300    0.0000 C   0  0
   21.9100  -19.5300    0.0000 O   0  0
   23.1700  -21.6300    0.0000 S   0  0
   21.9100  -22.3300    0.0000 C   0  0
   24.3600  -19.5300    0.0000 C   0  0
   25.5500  -20.2300    0.0000 N   0  0
   25.5500  -21.6300    0.0000 C   0  0
   24.3600  -22.3300    0.0000 C   0  0
   19.5300  -19.5300    0.0000 N   0  0
   19.5300  -18.1300    0.0000 C   0  0
   20.7200  -17.4300    0.0000 C   0  0
   21.9100  -18.1300    0.0000 O   0  0
   25.5500  -17.4300    0.0000 C   0  0
   26.8100  -18.1300    0.0000 C   0  0
   26.8100  -19.5300    0.0000 C   0  0
   20.7200  -16.0300    0.0000 N   0  0
   21.9100  -15.3300    0.0000 C   0  0
   23.1700  -16.0300    0.0000 C   0  0
   24.3600  -15.3300    0.0000 S   0  0
   25.5500  -16.0300    0.0000 S   0  0
   26.8100  -15.3300    0.0000 O   0  0
   28.0000  -16.0300    0.0000 C   0  0
   28.0000  -17.4300    0.0000 N   0  0
   26.8100  -13.9300    0.0000 O   0  0
   28.0000  -13.2300    0.0000 C   0  0
   29.1900  -13.9300    0.0000 N   0  0
   29.1900  -15.3300    0.0000 C   0  0
   24.3600  -13.9300    0.0000 C   0  0
   21.9100  -13.9300    0.0000 C   0  0
   23.1700  -13.2300    0.0000 N   0  0
   23.1700  -11.8300    0.0000 C   0  0
   24.3600  -11.1300    0.0000 C   0  0
   25.5500  -11.8300    0.0000 S   0  0
   26.8100  -11.1300    0.0000 C   0  0
   28.0000  -11.8300    0.0000 C   0  0
   19.5300  -15.3300    0.0000 C   0  0
   20.7200  -13.2300    0.0000 O   0  0
   21.9800  -11.1300    0.0000 C   0  0
   20.7900  -11.8300    0.0000 S   0  0
   19.6000  -11.1300    0.0000 C   0  0
   24.3600   -9.7300    0.0000 O   0  0
   29.1900  -11.1300    0.0000 N   0  0
   30.3800  -11.8300    0.0000 C   0  0
   31.5700  -11.1300    0.0000 C   0  0
   30.3800  -13.2300    0.0000 O   0  0
   29.1900  -18.1300    0.0000 C   0  0
   28.0000  -20.2300    0.0000 O   0  0
   26.7400  -22.3300    0.0000 C   0  0
   27.9300  -21.6300    0.0000 S   0  0
   29.1200  -22.3300    0.0000 C   0  0
   24.3600  -23.7300    0.0000 O   0  0
   19.5300  -22.3300    0.0000 N   0  0
   18.3400  -21.6300    0.0000 C   0  0
   17.1500  -22.3300    0.0000 C   0  0
   18.3400  -20.2300    0.0000 O   0  0
   14.7000  -22.3300    0.0000 C   0  0
   14.7000  -23.7300    0.0000 C   0  0
   15.8900  -24.4300    0.0000 C   0  0
   17.1500  -23.7300    0.0000 C   0  0
   15.8900  -21.6300    0.0000 N   0  0
   13.5100  -21.6300    0.0000 C   0  0
   12.2500  -22.3300    0.0000 C   0  0
   12.2500  -23.7300    0.0000 C   0  0
   13.5100  -24.4300    0.0000 C   0  0
   31.5700   -9.7300    0.0000 C   0  0
   32.7600  -11.8300    0.0000 N   0  0
   34.0200  -11.1300    0.0000 C   0  0
   34.0200   -9.7300    0.0000 C   0  0
   32.7600   -9.0300    0.0000 C   0  0
   35.2100  -11.8300    0.0000 C   0  0
   36.4000  -11.1300    0.0000 C   0  0
   36.4000   -9.7300    0.0000 C   0  0
   35.2100   -9.0300    0.0000 C   0  0
   18.3400  -24.4300    0.0000 O   0  0
   30.3800   -9.0300    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 22 23  2  0
 23 24  1  0
 24 15  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 18 30  1  0
 30 31  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 26  1  0
 17 37  1  0
 30 38  2  0
 32 39  1  0
 39 40  1  0
 40 41  1  0
 33 42  2  0
 36 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 24 47  1  0
 16 48  2  0
  8 49  1  0
 49 50  1  0
 50 51  1  0
  9 52  2  0
  1 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 55 61  2  0
 57 61  1  0
 57 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 58 65  1  0
 66 45  1  0
 45 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 66 70  2  0
 68 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 69 74  1  0
 60 75  1  0
 66 76  1  0
M  END
> <Source_Id>
C15727

> <Synonyms>
Thiocoraline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiocoraline

> <Canonical_Smiles>
CSCC1N(C)C(=O)C2CSSCC(N(C)C(=O)CNC(=O)C(CSC1=O)NC(=O)c3nc4ccccc4cc3O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)c5nc6ccccc6cc5O)C(=O)NCC(=O)N2C

> <MMDid>
11400

> <Molecular_Formula>
C48H56N10O12S6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1156.240346

$$$$

  SciTegic01210910582D

 62 64  0  0  1  0            999 V2000
   14.7000  -20.5800    0.0000 C   0  0
   14.7000  -21.9800    0.0000 C   0  0
   15.8900  -22.6800    0.0000 C   0  0
   17.1500  -21.9800    0.0000 C   0  0
   15.8900  -24.0800    0.0000 C   0  0
   17.1500  -24.7800    0.0000 C   0  0
   18.3400  -24.0800    0.0000 C   0  0
   18.3400  -22.6800    0.0000 C   0  0
   15.8200  -19.7400    0.0000 N   0  0
   15.4000  -18.4100    0.0000 C   0  0
   14.0000  -18.4100    0.0000 O   0  0
   13.5800  -19.7400    0.0000 C   0  0
   16.2400  -17.2900    0.0000 C   0  0
   16.2400  -15.8900    0.0000 C   0  0
   17.4300  -15.1900    0.0000 C   0  0
   18.6900  -15.8900    0.0000 C   0  0
   19.8800  -15.1900    0.0000 C   0  0
   21.0700  -15.8900    0.0000 C   0  0
   22.3300  -15.1900    0.0000 C   0  0
   23.5200  -15.8900    0.0000 C   0  0
   24.7100  -15.1900    0.0000 C   0  0
   25.9700  -15.8900    0.0000 C   0  0
   17.5700  -17.7100    0.0000 C   0  0
   15.0500  -15.1900    0.0000 O   0  0
   18.6900  -17.2900    0.0000 O   0  0
   25.9700  -17.2900    0.0000 C   0  0
   24.7800  -17.9900    0.0000 C   0  0
   27.1600  -17.9900    0.0000 C   0  0
   27.1600  -19.3900    0.0000 O   0  0
   28.2100  -20.7200    0.0000 C   0  0
   19.0400  -21.4900    0.0000 C   0  0
   20.4400  -21.4900    0.0000 C   0  0
   21.1400  -22.6800    0.0000 C   0  0
   21.1400  -20.3000    0.0000 C   0  0
   22.5400  -20.3000    0.0000 C   0  0
   23.2400  -21.4900    0.0000 C   0  0
   24.6400  -21.4900    0.0000 C   0  0
   25.3400  -22.6800    0.0000 C   0  0
   26.7400  -22.6800    0.0000 C   0  0
   29.6099  -20.7026    0.0000 O   0  0
   19.5553  -24.7751    0.0000 O   0  0
   28.3724  -17.2900    0.0000 C   0  0
   29.5849  -17.9900    0.0000 C   0  0
   30.7973  -17.2900    0.0000 C   0  0
   32.0097  -17.9900    0.0000 C   0  0
   33.2222  -17.2900    0.0000 C   0  0
   28.3724  -15.8902    0.0000 C   0  0
   29.5849  -19.3898    0.0000 O   0  0
   32.0097  -19.3899    0.0000 O   0  0
   13.8319  -15.8801    0.0000 C   0  0
   19.5553  -26.1751    0.0000 C   0  0  1  0  0  0
   18.3218  -26.8874    0.0000 C   0  0  1  0  0  0
   18.3220  -28.2874    0.0000 C   0  0  2  0  0  0
   19.5345  -28.9872    0.0000 C   0  0  1  0  0  0
   20.7679  -28.2749    0.0000 C   0  0  2  0  0  0
   20.7678  -26.8749    0.0000 O   0  0
   21.9991  -28.9857    0.0000 C   0  0
   19.5346  -30.3800    0.0000 O   0  0
   17.1263  -28.9779    0.0000 O   0  0
   15.9326  -28.2887    0.0000 C   0  0
   17.1199  -26.1934    0.0000 O   0  0
   15.9359  -26.8771    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 31  8  1  0
 30 39  1  0
 30 40  2  0
  7 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 42 47  1  0
 43 48  1  0
 45 49  1  0
 24 50  1  0
 51 41  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 51 56  1  0
 55 57  1  6
 54 58  1  1
 53 59  1  6
 59 60  1  0
 52 61  1  1
 61 62  1  0
M  END
> <Source_Id>
C15728

> <Synonyms>
Chivosazole A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chivosazole A

> <Canonical_Smiles>
COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)\C=C/C=C/c3coc(n3)C1C)\C)C(C)C(O)CC(C)O

> <MMDid>
11401

> <Molecular_Formula>
C49H71NO12

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.497629

$$$$

  SciTegic01210910582D

 61 63  0  0  1  0            999 V2000
   25.7600  -23.0300    0.0000 C   0  0
   25.7600  -24.4300    0.0000 C   0  0
   26.9500  -25.1300    0.0000 C   0  0
   28.2100  -24.4300    0.0000 C   0  0
   26.9500  -26.5300    0.0000 C   0  0
   28.2100  -27.1600    0.0000 C   0  0
   29.4000  -26.5300    0.0000 C   0  0
   29.4000  -25.1300    0.0000 C   0  0
   26.8800  -22.1900    0.0000 N   0  0
   26.4600  -20.9300    0.0000 C   0  0
   25.0600  -20.9300    0.0000 O   0  0
   24.7100  -22.1900    0.0000 C   0  0
   27.3000  -19.8100    0.0000 C   0  0
   27.3000  -18.4100    0.0000 C   0  0
   28.4900  -17.7100    0.0000 C   0  0
   29.7500  -18.4100    0.0000 C   0  0
   30.8700  -17.7100    0.0000 C   0  0
   32.0600  -18.4100    0.0000 C   0  0
   33.3200  -17.7100    0.0000 C   0  0
   34.5100  -18.4100    0.0000 C   0  0
   35.6300  -17.7100    0.0000 C   0  0
   36.8900  -18.4100    0.0000 C   0  0
   28.6300  -20.2300    0.0000 C   0  0
   26.1100  -17.7100    0.0000 O   0  0
   29.7500  -19.8100    0.0000 O   0  0
   36.8900  -19.8100    0.0000 C   0  0
   35.7000  -20.5100    0.0000 C   0  0
   38.0800  -20.5100    0.0000 C   0  0
   38.0800  -21.8400    0.0000 O   0  0
   39.1300  -23.1700    0.0000 C   0  0
   30.1000  -23.9400    0.0000 C   0  0
   31.4300  -23.9400    0.0000 C   0  0
   32.1300  -25.1300    0.0000 C   0  0
   32.1300  -22.7500    0.0000 C   0  0
   33.5300  -22.7500    0.0000 C   0  0
   34.2300  -23.9400    0.0000 C   0  0
   35.5600  -23.9400    0.0000 C   0  0
   36.2600  -25.1300    0.0000 C   0  0
   37.6600  -25.1300    0.0000 C   0  0
   40.5300  -23.1700    0.0000 O   0  0
   30.5900  -27.1600    0.0000 O   0  0
   39.2700  -19.8100    0.0000 C   0  0
   40.4600  -20.5100    0.0000 C   0  0
   41.6500  -19.8100    0.0000 C   0  0
   42.8400  -20.5100    0.0000 C   0  0
   44.1000  -19.8100    0.0000 C   0  0
   39.2700  -18.4100    0.0000 C   0  0
   40.4600  -21.8400    0.0000 O   0  0
   42.8400  -21.8400    0.0000 O   0  0
   30.5900  -28.5600    0.0000 C   0  0  1  0  0  0
   29.3300  -29.2600    0.0000 C   0  0  1  0  0  0
   29.3300  -30.6600    0.0000 C   0  0  2  0  0  0
   30.5200  -31.3600    0.0000 C   0  0  1  0  0  0
   31.7800  -30.6600    0.0000 C   0  0  2  0  0  0
   31.7800  -29.2600    0.0000 O   0  0
   32.9700  -31.3600    0.0000 C   0  0
   30.5200  -32.6900    0.0000 O   0  0
   28.2100  -31.3600    0.0000 O   0  0
   27.0200  -30.6600    0.0000 C   0  0
   28.1400  -28.5600    0.0000 O   0  0
   27.0200  -29.2600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 31  8  1  0
 30 39  1  0
 30 40  2  0
  7 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 42 47  1  0
 43 48  1  0
 45 49  1  0
 50 41  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 50 55  1  0
 54 56  1  6
 53 57  1  1
 52 58  1  6
 58 59  1  0
 51 60  1  1
 60 61  1  0
M  END
> <Source_Id>
C15729

> <Synonyms>
Chivosazole B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chivosazole B

> <Canonical_Smiles>
CO[C@H]1[C@H](OC2\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(=C\C2C)\C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC

> <MMDid>
11402

> <Molecular_Formula>
C48H69NO12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.481979

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   33.0400  -23.5200    0.0000 C   0  0
   33.0400  -24.9200    0.0000 C   0  0
   34.2300  -25.6200    0.0000 C   0  0
   35.4900  -24.9200    0.0000 C   0  0
   34.2300  -27.0200    0.0000 C   0  0
   35.4900  -27.6500    0.0000 C   0  0
   36.6800  -27.0200    0.0000 C   0  0
   36.6800  -25.6200    0.0000 C   0  0
   34.1600  -22.6800    0.0000 N   0  0
   33.7400  -21.4200    0.0000 C   0  0
   32.3400  -21.4200    0.0000 O   0  0
   31.9900  -22.6800    0.0000 C   0  0
   34.5800  -20.3000    0.0000 C   0  0
   34.5800  -18.9000    0.0000 C   0  0
   35.7700  -18.2000    0.0000 C   0  0
   37.0300  -18.9000    0.0000 C   0  0
   38.1500  -18.2000    0.0000 C   0  0
   39.3400  -18.9000    0.0000 C   0  0
   40.6000  -18.2000    0.0000 C   0  0
   41.7900  -18.9000    0.0000 C   0  0
   42.9100  -18.2000    0.0000 C   0  0
   44.1700  -18.9000    0.0000 C   0  0
   35.9100  -20.7200    0.0000 C   0  0
   33.3900  -18.2000    0.0000 O   0  0
   37.0300  -20.3000    0.0000 O   0  0
   44.1700  -20.3000    0.0000 C   0  0
   42.9800  -21.0000    0.0000 C   0  0
   45.3600  -21.0000    0.0000 C   0  0
   45.3600  -22.3300    0.0000 O   0  0
   46.4100  -23.6600    0.0000 C   0  0
   37.3800  -24.4300    0.0000 C   0  0
   38.7100  -24.4300    0.0000 C   0  0
   39.4100  -25.6200    0.0000 C   0  0
   39.4100  -23.2400    0.0000 C   0  0
   40.8100  -23.2400    0.0000 C   0  0
   41.5100  -24.4300    0.0000 C   0  0
   42.8400  -24.4300    0.0000 C   0  0
   43.5400  -25.6200    0.0000 C   0  0
   44.9400  -25.6200    0.0000 C   0  0
   47.8100  -23.6600    0.0000 O   0  0
   37.8700  -27.6500    0.0000 O   0  0
   46.5500  -20.3000    0.0000 C   0  0
   47.7400  -21.0000    0.0000 C   0  0
   48.9300  -20.3000    0.0000 C   0  0
   50.1200  -21.0000    0.0000 C   0  0
   51.3800  -20.3000    0.0000 C   0  0
   46.5500  -18.9000    0.0000 C   0  0
   47.7400  -22.3300    0.0000 O   0  0
   50.1200  -22.3300    0.0000 O   0  0
   32.2000  -18.9000    0.0000 C   0  0
   37.8700  -29.0500    0.0000 C   0  0  1  0  0  0
   36.6100  -29.7500    0.0000 C   0  0  1  0  0  0
   36.6100  -31.1500    0.0000 C   0  0  2  0  0  0
   37.8000  -31.8500    0.0000 C   0  0  1  0  0  0
   39.0600  -31.1500    0.0000 C   0  0  2  0  0  0
   39.0600  -29.7500    0.0000 O   0  0
   40.2500  -31.8500    0.0000 C   0  0
   37.8000  -33.1800    0.0000 O   0  0
   35.4900  -31.8500    0.0000 O   0  0
   35.4200  -29.0500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 31  8  1  0
 30 39  1  0
 30 40  2  0
  7 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 42 47  1  0
 43 48  1  0
 45 49  1  0
 24 50  1  0
 51 41  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 51 56  1  0
 55 57  1  6
 54 58  1  1
 53 59  1  6
 52 60  1  1
M  END
> <Source_Id>
C15730

> <Synonyms>
Chivosazole C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chivosazole C

> <Canonical_Smiles>
COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=C/c3coc(n3)C1C)\C)C(C)C(O)CC(C)O

> <MMDid>
11403

> <Molecular_Formula>
C47H67NO12

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.466329

$$$$

  SciTegic01210910582D

 60 62  0  0  1  0            999 V2000
   12.4600  -15.1200    0.0000 C   0  0
   12.4600  -16.5200    0.0000 C   0  0
   13.6500  -17.2200    0.0000 C   0  0
   14.9100  -16.5200    0.0000 C   0  0
   13.6500  -18.6200    0.0000 C   0  0
   14.9100  -19.2500    0.0000 C   0  0
   16.1000  -18.6200    0.0000 C   0  0
   16.1000  -17.2200    0.0000 C   0  0
   13.5800  -14.2800    0.0000 N   0  0
   13.1600  -13.0200    0.0000 C   0  0
   11.7600  -13.0200    0.0000 O   0  0
   11.4100  -14.2800    0.0000 C   0  0
   14.0000  -11.9000    0.0000 C   0  0
   14.0000  -10.5000    0.0000 C   0  0
   15.1900   -9.8000    0.0000 C   0  0
   16.4500  -10.5000    0.0000 C   0  0
   17.5700   -9.8000    0.0000 C   0  0
   18.7600  -10.5000    0.0000 C   0  0
   20.0200   -9.8000    0.0000 C   0  0
   21.2100  -10.5000    0.0000 C   0  0
   22.3300   -9.8000    0.0000 C   0  0
   23.5900  -10.5000    0.0000 C   0  0
   15.3300  -12.3200    0.0000 C   0  0
   12.8100   -9.8000    0.0000 O   0  0
   16.4500  -11.9000    0.0000 O   0  0
   23.5900  -11.9000    0.0000 C   0  0
   22.4000  -12.6000    0.0000 C   0  0
   24.7800  -12.6000    0.0000 C   0  0
   24.7800  -13.9300    0.0000 O   0  0
   25.8300  -15.2600    0.0000 C   0  0
   16.8000  -16.0300    0.0000 C   0  0
   18.1300  -16.0300    0.0000 C   0  0
   18.8300  -17.2200    0.0000 C   0  0
   18.8300  -14.8400    0.0000 C   0  0
   20.2300  -14.8400    0.0000 C   0  0
   20.9300  -16.0300    0.0000 C   0  0
   22.2600  -16.0300    0.0000 C   0  0
   22.9600  -17.2200    0.0000 C   0  0
   24.3600  -17.2200    0.0000 C   0  0
   27.2300  -15.2600    0.0000 O   0  0
   17.2900  -19.2500    0.0000 O   0  0
   25.9700  -11.9000    0.0000 C   0  0
   27.1600  -12.6000    0.0000 C   0  0
   28.3500  -11.9000    0.0000 C   0  0
   29.4700  -12.6000    0.0000 C   0  0
   30.7300  -11.9000    0.0000 C   0  0
   25.9700  -10.5000    0.0000 C   0  0
   27.1600  -13.9300    0.0000 O   0  0
   29.4700  -13.9300    0.0000 O   0  0
   17.2900  -20.6500    0.0000 C   0  0  1  0  0  0
   16.0300  -21.3500    0.0000 C   0  0  1  0  0  0
   16.0300  -22.7500    0.0000 C   0  0  2  0  0  0
   17.2200  -23.4500    0.0000 C   0  0  1  0  0  0
   18.4800  -22.7500    0.0000 C   0  0  2  0  0  0
   18.4800  -21.3500    0.0000 O   0  0
   19.6700  -23.4500    0.0000 C   0  0
   17.2200  -24.7800    0.0000 O   0  0
   14.9100  -23.4500    0.0000 O   0  0
   14.8400  -20.6500    0.0000 O   0  0
   13.6738  -22.7929    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 31  8  1  0
 30 39  1  0
 30 40  2  0
  7 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 42 47  1  0
 43 48  1  0
 45 49  1  0
 50 41  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 50 55  1  0
 54 56  1  6
 53 57  1  1
 52 58  1  6
 51 59  1  1
 58 60  1  0
M  END
> <Source_Id>
C15731

> <Synonyms>
Chivosazole D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chivosazole D

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(=C\C2C)\C)C(C)C(O)CC(C)O)[C@@H]1O

> <MMDid>
11404

> <Molecular_Formula>
C47H67NO12

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.466329

$$$$

  SciTegic01210910582D

 59 61  0  0  1  0            999 V2000
   33.1100  -23.5900    0.0000 C   0  0
   33.1100  -24.9900    0.0000 C   0  0
   34.3000  -25.6900    0.0000 C   0  0
   35.5600  -24.9900    0.0000 C   0  0
   34.3000  -27.0900    0.0000 C   0  0
   35.5600  -27.7200    0.0000 C   0  0
   36.7500  -27.0900    0.0000 C   0  0
   36.7500  -25.6900    0.0000 C   0  0
   34.2300  -22.7500    0.0000 N   0  0
   33.8100  -21.4900    0.0000 C   0  0
   32.4100  -21.4900    0.0000 O   0  0
   32.0600  -22.7500    0.0000 C   0  0
   34.6500  -20.3700    0.0000 C   0  0
   34.6500  -18.9700    0.0000 C   0  0
   35.8400  -18.2700    0.0000 C   0  0
   37.1000  -18.9700    0.0000 C   0  0
   38.2200  -18.2700    0.0000 C   0  0
   39.4100  -18.9700    0.0000 C   0  0
   40.6700  -18.2700    0.0000 C   0  0
   41.7900  -18.9700    0.0000 C   0  0
   42.9100  -18.2700    0.0000 C   0  0
   44.1700  -18.9700    0.0000 C   0  0
   35.9800  -20.7900    0.0000 C   0  0
   33.4600  -18.2700    0.0000 O   0  0
   37.1000  -20.3700    0.0000 O   0  0
   44.1700  -20.3700    0.0000 C   0  0
   42.9800  -21.0700    0.0000 C   0  0
   45.3600  -21.0700    0.0000 C   0  0
   45.3600  -22.4000    0.0000 O   0  0
   46.4100  -23.7300    0.0000 C   0  0
   37.4500  -24.5000    0.0000 C   0  0
   38.7800  -24.5000    0.0000 C   0  0
   39.4800  -25.6900    0.0000 C   0  0
   39.4800  -23.3100    0.0000 C   0  0
   40.8800  -23.3100    0.0000 C   0  0
   41.5100  -24.5000    0.0000 C   0  0
   42.8400  -24.5000    0.0000 C   0  0
   43.5400  -25.6900    0.0000 C   0  0
   44.9400  -25.6900    0.0000 C   0  0
   47.8100  -23.7300    0.0000 O   0  0
   37.9400  -27.7200    0.0000 O   0  0
   46.5500  -20.3700    0.0000 C   0  0
   47.7400  -21.0700    0.0000 C   0  0
   48.9300  -20.3700    0.0000 C   0  0
   50.0500  -21.0700    0.0000 C   0  0
   51.3100  -20.3700    0.0000 C   0  0
   46.5500  -18.9700    0.0000 C   0  0
   47.7400  -22.4000    0.0000 O   0  0
   50.0500  -22.4000    0.0000 O   0  0
   37.9400  -29.0500    0.0000 C   0  0  1  0  0  0
   36.6800  -29.7500    0.0000 C   0  0  1  0  0  0
   36.6800  -31.1500    0.0000 C   0  0  2  0  0  0
   37.8700  -31.8500    0.0000 C   0  0  1  0  0  0
   39.1300  -31.1500    0.0000 C   0  0  2  0  0  0
   39.1300  -29.7500    0.0000 O   0  0
   40.3200  -31.8500    0.0000 C   0  0
   37.8700  -33.1800    0.0000 O   0  0
   35.5600  -31.8500    0.0000 O   0  0
   35.4900  -29.0500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 31  8  1  0
 30 39  1  0
 30 40  2  0
  7 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 42 47  1  0
 43 48  1  0
 45 49  1  0
 50 41  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 50 55  1  0
 54 56  1  6
 53 57  1  1
 52 58  1  6
 51 59  1  1
M  END
> <Source_Id>
C15732

> <Synonyms>
Chivosazole E

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chivosazole E

> <Canonical_Smiles>
CC(O)CC(O)C(C)C1OC(=O)\C=C/C=C/C=C\C(=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C1C)\C

> <MMDid>
11405

> <Molecular_Formula>
C46H65NO12

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.450679

$$$$

  SciTegic01210910582D

 50 51  0  0  0  0            999 V2000
   33.1100  -23.5900    0.0000 C   0  0
   33.1100  -24.9900    0.0000 C   0  0
   34.3000  -25.6900    0.0000 C   0  0
   35.5600  -24.9900    0.0000 C   0  0
   34.3000  -27.0900    0.0000 C   0  0
   35.5600  -27.7200    0.0000 C   0  0
   36.7500  -27.0900    0.0000 C   0  0
   36.7500  -25.6900    0.0000 C   0  0
   34.2300  -22.7500    0.0000 N   0  0
   33.8100  -21.4900    0.0000 C   0  0
   32.4100  -21.4900    0.0000 O   0  0
   32.0600  -22.7500    0.0000 C   0  0
   34.6500  -20.3700    0.0000 C   0  0
   34.6500  -18.9700    0.0000 C   0  0
   35.8400  -18.2700    0.0000 C   0  0
   37.1000  -18.9700    0.0000 C   0  0
   38.2200  -18.2700    0.0000 C   0  0
   39.4100  -18.9700    0.0000 C   0  0
   40.6700  -18.2700    0.0000 C   0  0
   41.7900  -18.9700    0.0000 C   0  0
   42.9100  -18.2700    0.0000 C   0  0
   44.1700  -18.9700    0.0000 C   0  0
   35.9800  -20.7900    0.0000 C   0  0
   33.4600  -18.2700    0.0000 O   0  0
   37.1000  -20.3700    0.0000 O   0  0
   44.1700  -20.3700    0.0000 C   0  0
   42.9800  -21.0700    0.0000 C   0  0
   45.3600  -21.0700    0.0000 C   0  0
   45.3600  -22.4000    0.0000 O   0  0
   46.4100  -23.7300    0.0000 C   0  0
   37.4500  -24.5000    0.0000 C   0  0
   38.7800  -24.5000    0.0000 C   0  0
   39.4800  -25.6900    0.0000 C   0  0
   39.4800  -23.3100    0.0000 C   0  0
   40.8800  -23.3100    0.0000 C   0  0
   41.5100  -24.5000    0.0000 C   0  0
   42.8400  -24.5000    0.0000 C   0  0
   43.5400  -25.6900    0.0000 C   0  0
   44.9400  -25.6900    0.0000 C   0  0
   47.8100  -23.7300    0.0000 O   0  0
   37.9400  -27.7200    0.0000 O   0  0
   46.5500  -20.3700    0.0000 C   0  0
   47.7400  -21.0700    0.0000 C   0  0
   48.9300  -20.3700    0.0000 C   0  0
   50.0500  -21.0700    0.0000 C   0  0
   51.3100  -20.3700    0.0000 C   0  0
   46.5500  -18.9700    0.0000 C   0  0
   47.7400  -22.4000    0.0000 O   0  0
   50.0500  -22.4000    0.0000 O   0  0
   32.2419  -18.9601    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 31  8  1  0
 30 39  1  0
 30 40  2  0
  7 41  1  0
 28 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 42 47  1  0
 43 48  1  0
 45 49  1  0
 24 50  1  0
M  END
> <Source_Id>
C15733

> <Synonyms>
Chivosazole F

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chivosazole F

> <Canonical_Smiles>
COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(=C\C(C)C(O)\C=C/C=C/c2coc(n2)C1C)\C)C(C)C(O)CC(C)O

> <MMDid>
11406

> <Molecular_Formula>
C41H57NO8

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.408419

$$$$

  SciTegic01210910582D

 51 55  0  0  1  0            999 V2000
   39.2526  -21.6132    0.0000 C   0  0  2  0  0  0
   40.4417  -20.9137    0.0000 C   0  0
   41.7007  -21.6132    0.0000 N   0  0
   42.8898  -20.9137    0.0000 C   0  0  1  0  0  0
   44.0788  -21.6132    0.0000 C   0  0
   44.2187  -23.0121    0.0000 N   0  0
   45.6176  -23.2919    0.0000 C   0  0
   46.3171  -22.1028    0.0000 C   0  0
   45.4078  -21.0536    0.0000 S   0  0
   37.9936  -21.0536    0.0000 C   0  0
   37.0143  -22.1028    0.0000 O   0  0
   37.7138  -23.2919    0.0000 C   0  0
   39.1127  -23.0121    0.0000 N   0  0
   37.0143  -24.4810    0.0000 C   0  0  1  0  0  0
   37.7138  -25.7400    0.0000 N   0  0
   37.0143  -26.9291    0.0000 C   0  0
   37.7138  -28.1181    0.0000 C   0  0
   46.3171  -24.4810    0.0000 C   0  0
   45.6176  -25.7400    0.0000 N   0  0
   46.3171  -26.9291    0.0000 C   0  0  2  0  0  0
   39.2526  -29.7968    0.0000 C   0  0
   40.4417  -30.4963    0.0000 C   0  0  2  0  0  0
   41.7007  -29.7968    0.0000 N   0  0
   42.8898  -30.4963    0.0000 C   0  0
   44.0788  -29.7968    0.0000 C   0  0  2  0  0  0
   45.3379  -30.3564    0.0000 C   0  0  2  0  0  0
   46.3171  -29.3072    0.0000 O   0  0
   45.6176  -28.1181    0.0000 C   0  0
   44.2187  -28.3979    0.0000 N   0  0
   39.1127  -28.3979    0.0000 N   0  0
   37.0143  -29.3072    0.0000 C   0  0
   37.9936  -30.3564    0.0000 S   0  0
   35.6154  -24.4810    0.0000 C   0  0  1  0  0  0
   34.9160  -25.6700    0.0000 C   0  0
   34.9160  -23.2219    0.0000 C   0  0
   35.6854  -22.0329    0.0000 C   0  0
   35.6154  -26.9291    0.0000 O   0  0
   40.4417  -31.8952    0.0000 C   0  0
   39.1827  -32.5947    0.0000 C   0  0
   41.6307  -32.5947    0.0000 C   0  0
   42.8898  -31.8952    0.0000 O   0  0
   45.6176  -31.7553    0.0000 C   0  0
   47.7160  -26.9291    0.0000 C   0  0  2  0  0  0
   48.4155  -28.1181    0.0000 C   0  0
   48.4155  -25.7400    0.0000 C   0  0
   47.7160  -29.3072    0.0000 C   0  0
   47.7160  -24.4810    0.0000 O   0  0
   42.8898  -19.5148    0.0000 C   0  0
   44.0788  -18.8154    0.0000 C   0  0
   41.7007  -18.8154    0.0000 C   0  0
   40.4417  -19.5148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  1 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 13  1  0
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 20 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25 29  1  1
 21 30  2  0
 30 17  1  0
 17 31  2  0
 31 32  1  0
 21 32  1  0
 20 28  1  0
 14 33  1  0
 33 34  1  0
 33 35  1  1
 35 36  1  0
 16 37  2  0
 22 38  1  6
 38 39  1  0
 38 40  1  0
 24 41  2  0
 26 42  1  6
 20 43  1  0
 43 44  1  1
 43 45  1  0
 44 46  1  0
 18 47  2  0
  4 48  1  6
 48 49  1  0
 48 50  1  0
  2 51  2  0
M  END
> <Source_Id>
C15734

> <Synonyms>
Patellamide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patellamide A

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](NC(=O)c4csc(n4)[C@H](NC(=O)[C@@H]5COC1=N5)C(C)C)[C@@H](C)CC)C(C)C

> <MMDid>
11407

> <Molecular_Formula>
C35H50N8O6S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.329474

$$$$

  SciTegic01210910582D

 53 58  0  0  1  0            999 V2000
   26.5300  -20.4400    0.0000 C   0  0  2  0  0  0
   27.7200  -19.7400    0.0000 C   0  0
   28.9800  -20.4400    0.0000 N   0  0
   30.1700  -19.7400    0.0000 C   0  0  1  0  0  0
   31.3600  -20.4400    0.0000 C   0  0
   31.5000  -21.8400    0.0000 N   0  0
   32.9000  -22.1200    0.0000 C   0  0
   33.6000  -20.9300    0.0000 C   0  0
   32.6900  -19.8800    0.0000 S   0  0
   25.2700  -19.8800    0.0000 C   0  0  2  0  0  0
   24.2900  -20.9300    0.0000 O   0  0
   24.9900  -22.1200    0.0000 C   0  0
   26.3900  -21.8400    0.0000 N   0  0
   24.2900  -23.3100    0.0000 C   0  0  1  0  0  0
   24.9900  -24.5700    0.0000 N   0  0
   24.2900  -25.7600    0.0000 C   0  0
   24.9900  -26.9500    0.0000 C   0  0
   33.6000  -23.3100    0.0000 C   0  0
   32.9000  -24.5700    0.0000 N   0  0
   33.6000  -25.7600    0.0000 C   0  0  2  0  0  0
   26.5300  -28.6300    0.0000 C   0  0
   27.7200  -29.3300    0.0000 C   0  0  2  0  0  0
   28.9800  -28.6300    0.0000 N   0  0
   30.1700  -29.3300    0.0000 C   0  0
   31.3600  -28.6300    0.0000 C   0  0  2  0  0  0
   32.6200  -29.1900    0.0000 C   0  0  2  0  0  0
   33.6000  -28.1400    0.0000 O   0  0
   32.9000  -26.9500    0.0000 C   0  0
   31.5000  -27.2300    0.0000 N   0  0
   26.3900  -27.2300    0.0000 N   0  0
   24.2900  -28.1400    0.0000 C   0  0
   25.2700  -29.1900    0.0000 S   0  0
   22.8900  -23.3100    0.0000 C   0  0
   22.1900  -24.5000    0.0000 C   0  0
   22.1900  -22.0500    0.0000 C   0  0
   22.8900  -25.7600    0.0000 O   0  0
   27.7200  -30.7300    0.0000 C   0  0
   26.4600  -31.4300    0.0000 C   0  0
   30.1700  -30.7300    0.0000 O   0  0
   32.9000  -30.5900    0.0000 C   0  0
   35.0000  -25.7600    0.0000 C   0  0  2  0  0  0
   35.7000  -26.9500    0.0000 C   0  0
   35.7000  -24.5700    0.0000 C   0  0
   35.0000  -28.1400    0.0000 C   0  0
   35.0000  -23.3100    0.0000 O   0  0
   30.1700  -18.3400    0.0000 C   0  0
   27.7200  -18.3400    0.0000 O   0  0
   24.9907  -18.5081    0.0000 C   0  0
   25.2593  -30.7101    0.0000 C   0  0
   24.0355  -31.3900    0.0000 C   0  0
   24.0124  -32.7898    0.0000 C   0  0
   25.2131  -33.5097    0.0000 C   0  0
   26.4369  -32.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 20 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25 29  1  1
 21 30  2  0
 30 17  1  0
 17 31  2  0
 31 32  1  0
 21 32  1  0
 20 28  1  0
 14 33  1  1
 33 34  1  0
 33 35  1  0
 16 36  2  0
 22 37  1  6
 37 38  1  0
 24 39  2  0
 26 40  1  6
 20 41  1  0
 41 42  1  1
 41 43  1  0
 42 44  1  0
 18 45  2  0
  4 46  1  6
  2 47  2  0
 10 48  1  6
 38 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 38 53  1  0
M  END
> <Source_Id>
C15735

> <Synonyms>
Patellamide C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patellamide C

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](NC(=O)c4csc(n4)[C@@H](Cc5ccccc5)NC(=O)[C@H]6N=C1O[C@@H]6C)C(C)C

> <MMDid>
11408

> <Molecular_Formula>
C37H46N8O6S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.298174

$$$$

  SciTegic01210910582D

 54 59  0  0  0  0            999 V2000
   39.2607  -20.2251    0.0000 C   0  0
   40.4501  -19.5254    0.0000 C   0  0
   41.7095  -20.2251    0.0000 N   0  0
   42.8989  -19.5254    0.0000 C   0  0
   44.0883  -20.2251    0.0000 C   0  0
   44.2282  -21.6244    0.0000 N   0  0
   45.6275  -21.9043    0.0000 C   0  0
   46.3272  -20.7149    0.0000 C   0  0
   45.4176  -19.6654    0.0000 S   0  0
   38.0013  -19.6654    0.0000 C   0  0
   37.0217  -20.7149    0.0000 O   0  0
   37.7214  -21.9043    0.0000 C   0  0
   39.1207  -21.6244    0.0000 N   0  0
   37.0217  -23.0937    0.0000 C   0  0
   37.7214  -24.3531    0.0000 N   0  0
   37.0217  -25.5425    0.0000 C   0  0
   37.7214  -26.7319    0.0000 C   0  0
   46.3272  -23.0937    0.0000 C   0  0
   45.6275  -24.3531    0.0000 N   0  0
   46.3272  -25.5425    0.0000 C   0  0
   39.2607  -28.4111    0.0000 C   0  0
   40.4501  -29.1108    0.0000 C   0  0
   41.7095  -28.4111    0.0000 N   0  0
   42.8989  -29.1108    0.0000 C   0  0
   44.0883  -28.4111    0.0000 C   0  0
   45.3477  -28.9708    0.0000 C   0  0
   46.3272  -27.9213    0.0000 O   0  0
   45.6275  -26.7319    0.0000 C   0  0
   44.2282  -27.0118    0.0000 N   0  0
   39.1207  -27.0118    0.0000 N   0  0
   37.0217  -27.9213    0.0000 C   0  0
   38.0013  -28.9708    0.0000 S   0  0
   35.6224  -25.5425    0.0000 O   0  0
   40.4501  -30.5101    0.0000 C   0  0
   42.8989  -30.5101    0.0000 O   0  0
   45.6275  -30.3701    0.0000 C   0  0
   47.7265  -25.5425    0.0000 C   0  0
   48.4262  -26.7319    0.0000 C   0  0
   48.4262  -24.3531    0.0000 C   0  0
   47.7265  -27.9213    0.0000 C   0  0
   47.7265  -23.0937    0.0000 O   0  0
   42.8989  -18.1261    0.0000 C   0  0
   40.4501  -18.1261    0.0000 O   0  0
   37.7214  -18.3360    0.0000 C   0  0
   39.2383  -31.2097    0.0000 C   0  0
   38.0433  -30.5197    0.0000 C   0  0
   36.8314  -31.2192    0.0000 C   0  0
   36.8312  -32.6185    0.0000 C   0  0
   38.0262  -33.3086    0.0000 C   0  0
   39.2381  -32.6090    0.0000 C   0  0
   35.6225  -23.0765    0.0000 C   0  0
   34.9004  -24.2923    0.0000 C   0  0
   34.9452  -21.8692    0.0000 C   0  0
   35.6690  -20.6506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25 29  1  0
 21 30  2  0
 30 17  1  0
 17 31  2  0
 31 32  1  0
 21 32  1  0
 20 28  1  0
 16 33  2  0
 22 34  1  0
 24 35  2  0
 26 36  1  0
 20 37  1  0
 37 38  1  0
 37 39  1  0
 38 40  1  0
 18 41  2  0
  4 42  1  0
  2 43  2  0
 10 44  1  0
 34 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 14 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
M  END
> <Source_Id>
C15736

> <Synonyms>
Patellamide B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patellamide B

> <Canonical_Smiles>
CCC(C)C1NC(=O)c2csc(n2)C(C)NC(=O)C3N=C(OC3C)C(NC(=O)c4csc(n4)C(Cc5ccccc5)NC(=O)C6N=C1OC6C)C(C)CC

> <MMDid>
11409

> <Molecular_Formula>
C38H48N8O6S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.313824

$$$$

  SciTegic01210910582D

 54 59  0  0  1  0            999 V2000
   22.7500  -16.0300    0.0000 C   0  0  2  0  0  0
   23.9400  -15.3300    0.0000 C   0  0
   25.2000  -16.0300    0.0000 N   0  0
   26.3900  -15.3300    0.0000 C   0  0  1  0  0  0
   27.5800  -16.0300    0.0000 C   0  0
   27.7200  -17.4300    0.0000 N   0  0
   29.1200  -17.7100    0.0000 C   0  0
   29.8200  -16.5200    0.0000 C   0  0
   28.9100  -15.4700    0.0000 S   0  0
   21.4900  -15.4700    0.0000 C   0  0  2  0  0  0
   20.5100  -16.5200    0.0000 O   0  0
   21.2100  -17.7100    0.0000 C   0  0
   22.6100  -17.4300    0.0000 N   0  0
   20.5100  -18.9000    0.0000 C   0  0  1  0  0  0
   21.2100  -20.1600    0.0000 N   0  0
   20.5100  -21.3500    0.0000 C   0  0
   21.2100  -22.5400    0.0000 C   0  0
   29.8200  -18.9000    0.0000 C   0  0
   29.1200  -20.1600    0.0000 N   0  0
   29.8200  -21.3500    0.0000 C   0  0  2  0  0  0
   22.7500  -24.2200    0.0000 C   0  0
   23.9400  -24.9200    0.0000 C   0  0  2  0  0  0
   25.2000  -24.2200    0.0000 N   0  0
   26.3900  -24.9200    0.0000 C   0  0
   27.5800  -24.2200    0.0000 C   0  0  2  0  0  0
   28.8400  -24.7800    0.0000 C   0  0  2  0  0  0
   29.8200  -23.7300    0.0000 O   0  0
   29.1200  -22.5400    0.0000 C   0  0
   27.7200  -22.8200    0.0000 N   0  0
   22.6100  -22.8200    0.0000 N   0  0
   20.5100  -23.7300    0.0000 C   0  0
   21.4900  -24.7800    0.0000 S   0  0
   19.1100  -21.3500    0.0000 O   0  0
   23.9400  -26.3200    0.0000 C   0  0
   26.3900  -26.3200    0.0000 O   0  0
   29.1200  -26.1800    0.0000 C   0  0
   31.2200  -21.3500    0.0000 C   0  0  2  0  0  0
   31.9200  -22.5400    0.0000 C   0  0
   31.9200  -20.1600    0.0000 C   0  0
   31.2200  -23.7300    0.0000 C   0  0
   31.2200  -18.9000    0.0000 O   0  0
   26.3900  -13.9300    0.0000 C   0  0
   23.9400  -13.9300    0.0000 O   0  0
   21.2100  -14.1400    0.0000 C   0  0
   22.7500  -27.0200    0.0000 C   0  0
   21.4900  -26.3200    0.0000 C   0  0
   20.3000  -27.0200    0.0000 C   0  0
   20.3000  -28.4200    0.0000 C   0  0
   21.4900  -29.1200    0.0000 C   0  0
   22.7500  -28.4200    0.0000 C   0  0
   19.1100  -18.9000    0.0000 C   0  0  1  0  0  0
   18.4100  -20.0900    0.0000 C   0  0
   18.4100  -17.6400    0.0000 C   0  0
   19.1800  -16.4500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 13  1  1
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 20 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25 29  1  1
 21 30  2  0
 30 17  1  0
 17 31  2  0
 31 32  1  0
 21 32  1  0
 20 28  1  0
 16 33  2  0
 22 34  1  6
 24 35  2  0
 26 36  1  6
 20 37  1  0
 37 38  1  1
 37 39  1  0
 38 40  1  0
 18 41  2  0
  4 42  1  6
  2 43  2  0
 10 44  1  6
 34 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 14 51  1  0
 51 52  1  0
 51 53  1  1
 53 54  1  0
M  END
> <Source_Id>
C15737

> <Synonyms>
Patellamide D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Patellamide D

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](NC(=O)c4csc(n4)[C@@H](Cc5ccccc5)NC(=O)[C@H]6N=C1O[C@@H]6C)[C@@H](C)CC

> <MMDid>
11410

> <Molecular_Formula>
C38H48N8O6S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.313824

$$$$

  SciTegic01210910582D

 52 56  0  0  1  0            999 V2000
   39.2700  -20.2300    0.0000 C   0  0  2  0  0  0
   40.4600  -19.5300    0.0000 C   0  0
   41.7200  -20.2300    0.0000 N   0  0
   42.9100  -19.5300    0.0000 C   0  0  1  0  0  0
   44.1000  -20.2300    0.0000 C   0  0
   44.2400  -21.6300    0.0000 N   0  0
   45.5700  -21.9100    0.0000 C   0  0
   46.2700  -20.7200    0.0000 C   0  0
   45.3600  -19.6700    0.0000 S   0  0
   38.0100  -19.6700    0.0000 C   0  0  2  0  0  0
   37.0300  -20.7200    0.0000 O   0  0
   37.7300  -21.9100    0.0000 C   0  0
   39.1300  -21.6300    0.0000 N   0  0
   37.0300  -23.1000    0.0000 C   0  0  1  0  0  0
   37.7300  -24.3600    0.0000 N   0  0
   37.0300  -25.5500    0.0000 C   0  0
   37.7300  -26.7400    0.0000 C   0  0
   46.2700  -23.1000    0.0000 C   0  0
   45.5700  -24.3600    0.0000 N   0  0
   46.2700  -25.5500    0.0000 C   0  0  2  0  0  0
   39.2700  -28.4200    0.0000 C   0  0
   40.4600  -29.1200    0.0000 C   0  0  2  0  0  0
   41.7200  -28.4200    0.0000 N   0  0
   42.9100  -29.1200    0.0000 C   0  0
   44.1000  -28.4200    0.0000 C   0  0  2  0  0  0
   45.2900  -28.9800    0.0000 C   0  0  2  0  0  0
   46.2700  -27.9300    0.0000 O   0  0
   45.5700  -26.7400    0.0000 C   0  0
   44.2400  -27.0200    0.0000 N   0  0
   39.1300  -27.0200    0.0000 N   0  0
   37.0300  -27.9300    0.0000 C   0  0
   38.0100  -28.9800    0.0000 S   0  0
   35.6300  -25.5500    0.0000 O   0  0
   40.4600  -30.5200    0.0000 C   0  0
   42.9100  -30.5200    0.0000 O   0  0
   45.5700  -30.3800    0.0000 C   0  0
   47.6700  -25.5500    0.0000 C   0  0  2  0  0  0
   48.3700  -26.7400    0.0000 C   0  0
   48.3700  -24.3600    0.0000 C   0  0
   47.6700  -27.9300    0.0000 C   0  0
   47.6700  -23.1000    0.0000 O   0  0
   42.9100  -18.1300    0.0000 C   0  0
   40.4600  -18.1300    0.0000 O   0  0
   37.7300  -18.3400    0.0000 C   0  0
   35.6300  -23.1000    0.0000 C   0  0  1  0  0  0
   34.9300  -24.2900    0.0000 C   0  0
   34.9300  -21.8400    0.0000 C   0  0
   35.7000  -20.6500    0.0000 C   0  0
   39.2476  -31.2200    0.0000 C   0  0
   41.6724  -31.2200    0.0000 C   0  0
   44.1224  -17.4300    0.0000 C   0  0
   41.6976  -17.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 13  1  1
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 20 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 25 29  1  1
 21 30  2  0
 30 17  1  0
 17 31  2  0
 31 32  1  0
 21 32  1  0
 20 28  1  0
 16 33  2  0
 22 34  1  6
 24 35  2  0
 26 36  1  6
 20 37  1  0
 37 38  1  1
 37 39  1  0
 38 40  1  0
 18 41  2  0
  4 42  1  6
  2 43  2  0
 10 44  1  6
 14 45  1  0
 45 46  1  0
 45 47  1  1
 47 48  1  0
 34 49  1  0
 34 50  1  0
 42 51  1  0
 42 52  1  0
M  END
> <Source_Id>
C15738

> <Synonyms>
Ascidiacyclamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ascidiacyclamide

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](NC(=O)c4csc(n4)[C@H](NC(=O)[C@H]5N=C1O[C@@H]5C)C(C)C)[C@@H](C)CC)C(C)C

> <MMDid>
11411

> <Molecular_Formula>
C36H52N8O6S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.345124

$$$$

  SciTegic01210910582D

 39 42  0  0  1  0            999 V2000
   40.9500  -21.0700    0.0000 O   0  0
   42.3500  -21.0700    0.0000 C   0  0  1  0  0  0
   42.7700  -22.4000    0.0000 C   0  0  2  0  0  0
   41.6500  -23.1700    0.0000 N   0  0
   40.5300  -22.4000    0.0000 C   0  0
   43.9600  -23.0300    0.0000 C   0  0
   43.9600  -24.4300    0.0000 N   0  0
   45.2200  -25.1300    0.0000 C   0  0  2  0  0  0
   45.2200  -26.5300    0.0000 C   0  0
   46.2700  -27.3700    0.0000 O   0  0
   45.8500  -28.6300    0.0000 C   0  0  1  0  0  0
   44.5200  -28.6300    0.0000 C   0  0  2  0  0  0
   44.0300  -27.3700    0.0000 N   0  0
   39.4100  -23.0300    0.0000 C   0  0  1  0  0  0
   39.4100  -24.4300    0.0000 N   0  0
   38.1500  -25.1300    0.0000 C   0  0
   38.1500  -26.5300    0.0000 C   0  0  1  0  0  0
   39.2700  -27.3700    0.0000 N   0  0
   38.8500  -28.6300    0.0000 C   0  0
   37.4500  -28.6300    0.0000 O   0  0
   37.0300  -27.3700    0.0000 C   0  0  2  0  0  0
   43.3300  -29.3300    0.0000 C   0  0
   40.0400  -29.3300    0.0000 C   0  0  1  0  0  0
   41.7200  -28.6300    0.0000 N   0  0
   35.7000  -26.9500    0.0000 C   0  0
   36.9600  -24.4300    0.0000 O   0  0
   38.2200  -22.4000    0.0000 C   0  0
   37.0300  -23.0300    0.0000 C   0  0
   38.2200  -21.0000    0.0000 C   0  0
   43.1900  -19.9500    0.0000 C   0  0
   45.1500  -22.4000    0.0000 O   0  0
   46.3400  -24.4300    0.0000 C   0  0
   47.6000  -25.1300    0.0000 C   0  0
   46.3400  -23.0300    0.0000 C   0  0
   46.6900  -29.7500    0.0000 C   0  0
   43.3300  -30.7300    0.0000 O   0  0
   40.0400  -30.7300    0.0000 C   0  0
   41.2300  -31.3600    0.0000 C   0  0
   38.8500  -31.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  2  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
  9 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 12 22  1  0
 19 23  1  0
 23 24  1  0
 24 22  1  0
 21 25  1  6
 16 26  2  0
 14 27  1  1
 27 28  1  0
 27 29  1  0
  2 30  1  6
  6 31  2  0
  8 32  1  1
 32 33  1  0
 32 34  1  0
 11 35  1  6
 22 36  2  0
 23 37  1  1
 37 38  1  0
 37 39  1  0
M  END
> <Source_Id>
C15739

> <Synonyms>
Westiellamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Westiellamide

> <Canonical_Smiles>
CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](NC(=O)[C@H]4N=C1O[C@@H]4C)C(C)C)C(C)C

> <MMDid>
11412

> <Molecular_Formula>
C27H42N6O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.316584

$$$$

  SciTegic01210910582D

 45 45  0  0  1  0            999 V2000
   23.2400  -22.2600    0.0000 C   0  0  1  0  0  0
   23.2400  -23.6600    0.0000 C   0  0
   21.9100  -24.1500    0.0000 O   0  0
   22.0500  -25.5500    0.0000 C   0  0  1  0  0  0
   20.7900  -26.1800    0.0000 C   0  0
   19.6700  -25.2700    0.0000 N   0  0
   18.5500  -26.1100    0.0000 C   0  0  2  0  0  0
   17.2900  -25.4800    0.0000 C   0  0
   17.4300  -24.0800    0.0000 O   0  0
   16.1000  -23.5900    0.0000 C   0  0  1  0  0  0
   16.1000  -22.1900    0.0000 C   0  0
   17.4300  -21.7000    0.0000 N   0  0
   17.2900  -20.3000    0.0000 C   0  0  2  0  0  0
   18.5500  -19.6700    0.0000 C   0  0
   19.6700  -20.5800    0.0000 O   0  0
   20.7900  -19.7400    0.0000 C   0  0  1  0  0  0
   22.0500  -20.3700    0.0000 C   0  0
   21.9100  -21.7700    0.0000 N   0  0
   18.6200  -22.4700    0.0000 C   0  0
   20.7200  -22.4700    0.0000 C   0  0
   19.6700  -23.8700    0.0000 C   0  0
   14.9100  -24.3600    0.0000 C   0  0
   13.6500  -23.7300    0.0000 C   0  0
   15.0500  -25.7600    0.0000 C   0  0
   14.9800  -21.3500    0.0000 O   0  0
   16.0300  -19.6000    0.0000 C   0  0
   14.8400  -20.3700    0.0000 C   0  0
   16.0300  -18.2000    0.0000 C   0  0
   18.6900  -18.2700    0.0000 O   0  0
   20.7200  -18.3400    0.0000 C   0  0
   19.4600  -17.7100    0.0000 C   0  0
   21.8400  -17.5700    0.0000 C   0  0
   23.3100  -19.7400    0.0000 O   0  0
   24.4300  -21.4900    0.0000 C   0  0
   25.6900  -22.1200    0.0000 C   0  0
   24.2900  -20.0900    0.0000 C   0  0
   24.3600  -24.4300    0.0000 O   0  0
   23.2400  -26.2500    0.0000 C   0  0
   24.4300  -25.5500    0.0000 C   0  0
   23.3100  -27.6500    0.0000 C   0  0
   20.6500  -27.5800    0.0000 O   0  0
   18.6200  -27.5100    0.0000 C   0  0
   19.8800  -28.1400    0.0000 C   0  0
   17.5000  -28.2800    0.0000 C   0  0
   16.0300  -26.1100    0.0000 O   0  0
 13 14  1  0
 14 15  1  0
 11 12  1  0
 16 17  1  0
 17 18  1  0
 15 16  1  0
  1 18  1  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  8  1  0
 12 13  1  0
 12 19  1  0
 18 20  1  0
  6 21  1  0
 10 22  1  6
 22 23  1  0
 22 24  1  0
 11 25  2  0
 13 26  1  1
 26 27  1  0
 26 28  1  0
 14 29  2  0
 16 30  1  6
 30 31  1  0
 30 32  1  0
 17 33  2  0
  1 34  1  1
 34 35  1  0
 34 36  1  0
  2 37  2  0
  4 38  1  6
 38 39  1  0
 38 40  1  0
  5 41  2  0
  7 42  1  1
 42 43  1  0
 42 44  1  0
  8 45  2  0
M  END
> <Source_Id>
C15740

> <Synonyms>
Enniatin B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enniatin B

> <Canonical_Smiles>
CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C

> <MMDid>
11413

> <Molecular_Formula>
C33H57N3O9

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.409482

$$$$

  SciTegic01210910582D

 89 95  0  0  0  0            999 V2000
   40.2314  -22.7346    0.0000 C   0  0
   41.6237  -22.7346    0.0000 C   0  0
   42.3199  -21.5511    0.0000 N   0  0
   41.6237  -20.2979    0.0000 C   0  0
   40.2314  -20.2979    0.0000 C   0  0
   39.5352  -21.5511    0.0000 C   0  0
   39.0479  -23.4308    0.0000 C   0  0
   37.7947  -22.8738    0.0000 S   0  0
   36.8201  -23.9181    0.0000 C   0  0
   37.5162  -25.1016    0.0000 C   0  0
   38.9086  -24.8231    0.0000 N   0  0
   42.8073  -23.4308    0.0000 C   0  0
   42.9465  -24.8231    0.0000 N   0  0
   44.3389  -25.1016    0.0000 C   0  0
   45.0351  -23.9181    0.0000 O   0  0
   44.1300  -22.8738    0.0000 C   0  0
   44.9077  -26.3725    0.0000 C   0  0
   46.2791  -26.5138    0.0000 C   0  0
   44.0959  -27.4944    0.0000 N   0  0
   44.6605  -28.7560    0.0000 C   0  0
   46.0677  -28.9018    0.0000 O   0  0
   43.8694  -29.8488    0.0000 C   0  0
   42.4654  -29.7039    0.0000 C   0  0
   36.9475  -26.3725    0.0000 C   0  0
   35.5761  -26.5138    0.0000 O   0  0
   37.7592  -27.4944    0.0000 N   0  0
   37.1946  -28.7560    0.0000 C   0  0
   35.7874  -28.9018    0.0000 C   0  0
   37.9857  -29.8488    0.0000 C   0  0
   39.3897  -29.7039    0.0000 O   0  0
   37.4251  -31.1023    0.0000 C   0  0
   34.9803  -27.7879    0.0000 O   0  0
   35.2067  -30.2014    0.0000 N   0  0
   33.8356  -30.3434    0.0000 C   0  0
   33.2734  -31.6008    0.0000 C   0  0
   31.9124  -31.8878    0.0000 O   0  0
   31.7647  -33.2707    0.0000 C   0  0
   33.0344  -33.8385    0.0000 C   0  0
   33.9668  -32.8064    0.0000 N   0  0
   44.4300  -31.1023    0.0000 N   0  0
   43.6127  -32.2314    0.0000 C   0  0
   42.2549  -32.0904    0.0000 O   0  0
   44.1755  -33.4892    0.0000 C   0  0
   43.5020  -34.6609    0.0000 N   0  0
   44.4082  -35.6635    0.0000 C   0  0
   45.6418  -35.1114    0.0000 O   0  0
   45.4979  -33.7676    0.0000 C   0  0
   44.1173  -37.0452    0.0000 C   0  0
   42.7967  -37.4771    0.0000 N   0  0
   45.1763  -37.9947    0.0000 C   0  0
   41.7742  -36.5602    0.0000 C   0  0
   40.4324  -36.9988    0.0000 C   0  0
   42.0548  -35.2273    0.0000 O   0  0
   39.3133  -36.1887    0.0000 N   0  0
   38.1970  -37.0027    0.0000 C   0  0
   38.6263  -38.3159    0.0000 S   0  0
   40.0078  -38.3135    0.0000 C   0  0
   36.8871  -36.5797    0.0000 C   0  0
   35.8509  -37.5159    0.0000 O   0  0
   35.8314  -35.2274    0.0000 N   0  0
   34.0927  -35.2183    0.0000 C   0  0
   33.0772  -36.1357    0.0000 O   0  0
   44.4462  -21.5179    0.0000 C   0  0
   30.5483  -33.9706    0.0000 C   0  0
   34.5146  -37.0844    0.0000 C   0  0
   46.5610  -32.8070    0.0000 C   0  0
   42.3299  -19.0979    0.0000 C   0  0
   43.7123  -19.1153    0.0000 N   0  0
   44.4093  -17.9100    0.0000 C   0  0
   45.8017  -17.9109    0.0000 C   0  0
   46.4986  -16.7055    0.0000 N   0  0
   47.8910  -16.7064    0.0000 C   0  0
   48.5880  -15.5011    0.0000 C   0  0
   49.9804  -15.5020    0.0000 N   0  0
   50.6774  -14.2966    0.0000 C   0  0
   52.0697  -14.2975    0.0000 C   0  0
   52.7667  -13.0922    0.0000 N   0  0
   41.6509  -17.8933    0.0000 O   0  0
   43.7227  -16.7191    0.0000 C   0  0
   46.5056  -19.1317    0.0000 O   0  0
   48.5738  -17.8903    0.0000 C   0  0
   47.8890  -14.2886    0.0000 O   0  0
   49.9872  -13.0996    0.0000 C   0  0
   52.7701  -15.5122    0.0000 O   0  0
   44.8843  -39.3845    0.0000 C   0  0
   32.6232  -29.6434    0.0000 C   0  0
   32.6234  -28.2100    0.0000 C   0  0
   33.8334  -27.5117    0.0000 O   0  0
   31.4085  -27.5083    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 12 16  2  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 35 39  2  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 43 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 52 57  2  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  2  0
 38 61  1  0
 16 63  1  0
 37 64  1  0
 59 65  1  0
 47 66  1  0
  4 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 67 78  2  0
 69 79  2  0
 70 80  2  0
 72 81  2  0
 73 82  2  0
 75 83  2  0
 76 84  2  0
 50 85  1  0
 34 86  2  0
 86 87  1  0
 87 88  1  0
 87 89  1  0
M  END
> <Source_Id>
C15741

> <Synonyms>
Methylsulfomycin I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methylsulfomycin I

> <Canonical_Smiles>
COC1NC(=O)c2nc(oc2C)\C(=C\C(C)O)\NC(=O)C(NC(=O)c3csc(n3)c4ccc(nc4c5nc(oc5C)C(=C)NC(=O)C(=C)NC(=O)c6nc(oc6C)\C(=C\C)\NC(=O)c7csc1n7)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(C)O

> <MMDid>
11414

> <Molecular_Formula>
C55H54N16O16S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
16

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1258.334516

$$$$

  SciTegic01210910582D

 68 70  0  0  0  0            999 V2000
   28.7700  -18.4100    0.0000 C   0  0
   28.7700  -19.8100    0.0000 C   0  0
   29.9824  -20.5100    0.0000 N   0  0
   31.1949  -19.8100    0.0000 C   0  0
   31.1949  -18.4100    0.0000 C   0  0
   29.9824  -17.7100    0.0000 C   0  0
   27.5576  -17.7100    0.0000 N   0  0
   26.3621  -18.4004    0.0000 C   0  0
   25.1747  -17.7149    0.0000 C   0  0
   26.3620  -19.8097    0.0000 O   0  0
   23.9835  -18.4029    0.0000 N   0  0
   22.7940  -17.7162    0.0000 C   0  0
   21.6039  -18.4035    0.0000 C   0  0
   22.7938  -16.3102    0.0000 O   0  0
   20.4138  -17.7165    0.0000 N   0  0
   21.6039  -19.8098    0.0000 C   0  0
   22.8359  -20.5213    0.0000 O   0  0
   20.4110  -20.4986    0.0000 C   0  0
   29.9824  -21.9098    0.0000 C   0  0
   28.7532  -22.6197    0.0000 C   0  0
   27.5492  -21.9246    0.0000 O   0  0
   28.7534  -24.0099    0.0000 N   0  0
   29.9784  -24.7170    0.0000 C   0  0
   27.5535  -24.7030    0.0000 C   0  0
   26.3640  -24.0163    0.0000 C   0  0
   25.1739  -24.7036    0.0000 N   0  0
   26.3637  -22.6102    0.0000 O   0  0
   23.9838  -24.0166    0.0000 C   0  0
   22.7940  -24.7038    0.0000 C   0  0
   23.9834  -22.6103    0.0000 C   0  0
   25.3644  -22.2556    0.0000 O   0  0
   25.1745  -16.3102    0.0000 C   0  0
   26.4060  -15.5989    0.0000 C   0  0
   26.4056  -14.2101    0.0000 C   0  0
   27.6062  -13.5165    0.0000 N   0  0
   27.6059  -12.1102    0.0000 C   0  0
   26.3740  -11.3990    0.0000 N   0  0
   28.7988  -11.4212    0.0000 N   0  0
   27.5576  -20.5100    0.0000 O   0  0
   32.4260  -20.5210    0.0000 O   0  0
   31.1780  -22.6002    0.0000 C   0  0
   32.5780  -22.6002    0.0000 C   0  0
   33.2750  -23.8076    0.0000 C   0  0
   33.2665  -21.4072    0.0000 C   0  0
   27.5536  -26.1098    0.0000 C   0  0
   28.7858  -26.8214    0.0000 C   0  0
   28.7855  -28.2099    0.0000 C   0  0
   29.9978  -28.9102    0.0000 C   0  0
   31.2104  -28.2104    0.0000 C   0  0
   31.2107  -26.8219    0.0000 C   0  0
   29.9984  -26.1216    0.0000 C   0  0
   21.6037  -24.0167    0.0000 C   0  0
   22.7941  -26.1098    0.0000 C   0  0
   19.2240  -18.4037    0.0000 C   0  0
   18.0338  -17.7166    0.0000 C   0  0
   19.2240  -19.8098    0.0000 O   0  0
   16.8440  -18.4038    0.0000 N   0  0
   18.0335  -16.3103    0.0000 C   0  0
   15.6538  -17.7166    0.0000 C   0  0
   19.2657  -15.5985    0.0000 C   0  0
   19.2657  -14.1985    0.0000 O   0  0
   20.4713  -16.2944    0.0000 O   0  0
   14.4640  -18.4038    0.0000 C   0  0
   15.6535  -16.3103    0.0000 O   0  0
   13.2738  -17.7166    0.0000 C   0  0
   12.0840  -18.4038    0.0000 C   0  0
   10.8938  -17.7166    0.0000 C   0  0
    9.7040  -18.4038    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 17 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  2  0
  4 40  1  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 24 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 46 51  1  0
 29 52  1  0
 29 53  1  0
 15 54  1  0
 54 55  1  0
 54 56  2  0
 55 57  1  0
 55 58  1  0
 57 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  2  0
 59 63  1  0
 59 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source_Id>
C15742

> <Synonyms>
Cyanopeptolin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanopeptolin A

> <Canonical_Smiles>
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N3C(O)CCC(NC(=O)C(CCCNC(=N)N)NC1=O)C3=O)C(C)C

> <MMDid>
11415

> <Molecular_Formula>
C46H72N10O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.53312

$$$$

  SciTegic01210910582D

 64 66  0  0  0  0            999 V2000
   43.2600  -19.8800    0.0000 C   0  0
   43.2600  -21.2100    0.0000 C   0  0
   44.4500  -21.9100    0.0000 N   0  0
   45.6400  -21.2100    0.0000 C   0  0
   45.6400  -19.8800    0.0000 C   0  0
   44.4500  -19.1800    0.0000 C   0  0
   42.0000  -19.1800    0.0000 N   0  0
   40.8100  -19.8100    0.0000 C   0  0
   39.6900  -19.1800    0.0000 C   0  0
   40.8100  -21.2100    0.0000 O   0  0
   38.5000  -19.8100    0.0000 N   0  0
   37.3100  -19.1800    0.0000 C   0  0
   36.1200  -19.8100    0.0000 C   0  0
   37.3100  -17.7800    0.0000 O   0  0
   34.9300  -19.1800    0.0000 N   0  0
   36.1200  -21.2100    0.0000 C   0  0
   37.3100  -21.9100    0.0000 O   0  0
   34.9300  -21.9100    0.0000 C   0  0
   44.4500  -23.3100    0.0000 C   0  0
   43.1900  -24.0100    0.0000 C   0  0
   42.0000  -23.3100    0.0000 O   0  0
   43.1900  -25.4100    0.0000 N   0  0
   44.4500  -26.1100    0.0000 C   0  0
   42.0000  -26.1100    0.0000 C   0  0
   40.8100  -25.4100    0.0000 C   0  0
   39.6900  -26.1100    0.0000 N   0  0
   40.8100  -24.0100    0.0000 O   0  0
   38.5000  -25.4100    0.0000 C   0  0
   37.3100  -26.1100    0.0000 C   0  0
   38.5000  -24.0100    0.0000 C   0  0
   39.8300  -23.6600    0.0000 O   0  0
   39.6900  -17.7800    0.0000 C   0  0
   40.8800  -17.0800    0.0000 C   0  0
   40.8800  -15.6800    0.0000 C   0  0
   42.0700  -14.9800    0.0000 N   0  0
   42.0700  -13.5800    0.0000 C   0  0
   40.8800  -12.8800    0.0000 N   0  0
   43.2600  -12.8800    0.0000 N   0  0
   42.0000  -21.9100    0.0000 O   0  0
   46.9000  -21.9100    0.0000 O   0  0
   45.6400  -24.0100    0.0000 C   0  0
   42.0000  -27.5100    0.0000 C   0  0
   43.2600  -28.2100    0.0000 C   0  0
   43.2600  -29.6100    0.0000 C   0  0
   44.4500  -30.3100    0.0000 C   0  0
   45.6400  -29.6100    0.0000 C   0  0
   45.6400  -28.2100    0.0000 C   0  0
   44.4500  -27.5100    0.0000 C   0  0
   36.1200  -25.4100    0.0000 C   0  0
   37.3100  -27.5100    0.0000 C   0  0
   33.7400  -19.8100    0.0000 C   0  0
   32.5500  -19.1800    0.0000 C   0  0
   33.7400  -21.2100    0.0000 O   0  0
   31.3600  -19.8100    0.0000 C   0  0
   32.5500  -17.7800    0.0000 O   0  0
   29.9600  -19.8100    0.0000 O   0  0
   28.5600  -19.8100    0.0000 S   0  0
   27.1600  -19.8100    0.0000 O   0  0
   28.5600  -18.4100    0.0000 O   0  0
   28.5600  -21.2100    0.0000 O   0  0
   36.0976  -28.2100    0.0000 C   0  0
   46.8581  -23.3199    0.0000 C   0  0
   45.6286  -25.4100    0.0000 C   0  0
   48.0395  -24.0150    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 17 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  2  0
  4 40  1  0
 19 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 43 48  1  0
 29 49  1  0
 29 50  1  0
 15 51  1  0
 51 52  1  0
 51 53  2  0
 52 54  1  0
 52 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 57 60  2  0
 50 61  1  0
 41 62  1  0
 41 63  1  0
 62 64  1  0
M  END
> <Source_Id>
C15743

> <Synonyms>
Cyanopeptolin S

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanopeptolin S

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N3C(O)CCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O)C3=O

> <MMDid>
11416

> <Molecular_Formula>
C40H63N9O14S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
9

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.421522

$$$$

  SciTegic01210910582D

 82 86  0  0  1  0            999 V2000
   30.0300  -28.9800    0.0000 C   0  0  2  0  0  0
   30.0300  -30.3800    0.0000 C   0  0
   31.2200  -31.0800    0.0000 N   0  0
   32.4800  -30.3800    0.0000 C   0  0  1  0  0  0
   32.4800  -28.9800    0.0000 C   0  0
   31.2200  -28.2800    0.0000 C   0  0
   28.8400  -31.0800    0.0000 O   0  0
   31.2200  -32.4800    0.0000 C   0  0  2  0  0  0
   30.0300  -33.1800    0.0000 C   0  0
   32.4100  -33.1800    0.0000 C   0  0  1  0  0  0
   33.6000  -32.4800    0.0000 C   0  0
   32.4100  -34.5100    0.0000 O   0  0
   33.6700  -31.0800    0.0000 O   0  0
   30.0300  -34.5800    0.0000 N   0  0
   28.8400  -32.4800    0.0000 O   0  0
   28.8400  -35.2800    0.0000 C   0  0  2  0  0  0
   31.2200  -35.2800    0.0000 C   0  0
   27.6500  -34.5800    0.0000 C   0  0
   28.8400  -36.6800    0.0000 C   0  0
   30.0300  -37.3800    0.0000 C   0  0
   26.4600  -35.2800    0.0000 N   0  0
   27.6500  -33.1800    0.0000 O   0  0
   25.2700  -34.5800    0.0000 C   0  0  2  0  0  0
   25.2700  -33.1800    0.0000 C   0  0
   28.8400  -28.2800    0.0000 N   0  0
   27.6500  -28.9800    0.0000 C   0  0
   26.4600  -28.2800    0.0000 C   0  0  1  0  0  0
   27.6500  -30.3800    0.0000 O   0  0
   25.2700  -28.9800    0.0000 N   0  0
   26.4600  -26.8800    0.0000 C   0  0
   24.0800  -28.2800    0.0000 C   0  0
   22.8900  -28.9800    0.0000 C   0  0  2  0  0  0
   24.0800  -26.8800    0.0000 O   0  0
   22.8900  -30.3800    0.0000 C   0  0  2  0  0  0
   24.0800  -35.2800    0.0000 C   0  0  1  0  0  0
   22.8900  -34.5800    0.0000 C   0  0
   24.0800  -36.6800    0.0000 C   0  0
   22.8900  -37.3800    0.0000 C   0  0
   26.4600  -32.4800    0.0000 O   0  0
   30.0300  -38.7800    0.0000 C   0  0
   31.2900  -39.4800    0.0000 C   0  0
   32.4800  -38.7800    0.0000 C   0  0
   32.4800  -37.3800    0.0000 C   0  0
   31.2900  -36.6800    0.0000 C   0  0
   27.6500  -26.1800    0.0000 C   0  0
   28.8400  -26.8800    0.0000 C   0  0
   30.1000  -26.1800    0.0000 C   0  0
   30.1000  -24.7800    0.0000 C   0  0
   28.9100  -24.0800    0.0000 C   0  0
   27.6500  -24.7800    0.0000 C   0  0
   24.0800  -31.0800    0.0000 O   0  0
   31.2900  -24.0800    0.0000 O   0  0
   21.7000  -31.0800    0.0000 C   0  0
   21.7000  -28.2800    0.0000 N   0  0
   20.5100  -28.9800    0.0000 C   0  0
   19.2500  -28.2800    0.0000 C   0  0  1  0  0  0
   18.0600  -28.9800    0.0000 N   0  0
   20.5100  -30.3800    0.0000 O   0  0
   19.2500  -26.8800    0.0000 C   0  0
   18.0600  -26.1800    0.0000 C   0  0
   18.0600  -24.7800    0.0000 C   0  0
   16.8700  -24.0800    0.0000 N   0  0
   19.2500  -24.0800    0.0000 O   0  0
   16.8700  -28.2800    0.0000 C   0  0
   15.6800  -28.9800    0.0000 C   0  0  1  0  0  0
   14.4900  -28.2800    0.0000 N   0  0
   13.3000  -28.9800    0.0000 C   0  0
   16.8700  -26.8800    0.0000 O   0  0
   15.6800  -30.3800    0.0000 C   0  0  2  0  0  0
   14.4900  -31.0800    0.0000 O   0  0
   16.8700  -31.0800    0.0000 C   0  0
   12.1100  -28.2800    0.0000 C   0  0  1  0  0  0
   13.3000  -30.3800    0.0000 O   0  0
   10.9200  -28.9800    0.0000 C   0  0
   12.1100  -26.8800    0.0000 O   0  0
    9.7300  -28.2800    0.0000 C   0  0
    8.5400  -28.9800    0.0000 C   0  0
    7.2800  -28.2800    0.0000 C   0  0
    7.2800  -26.8800    0.0000 C   0  0
    8.4700  -26.1800    0.0000 C   0  0
    9.7300  -26.8800    0.0000 C   0  0
    6.0900  -26.1800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  2  7  2  0
  8  3  1  1
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
  4 13  1  1
  9 14  1  0
  9 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  1
 19 20  1  0
 18 21  1  0
 18 22  2  0
 23 21  1  1
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 27 30  1  1
 29 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 23 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 24 39  2  0
 20 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 20 44  1  0
 30 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 34 51  1  0
 48 52  1  0
 51 24  1  0
 34 53  1  6
 32 54  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  2  0
 56 59  1  1
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 57 64  1  0
 64 65  1  0
 65 66  1  6
 66 67  1  0
 64 68  2  0
 65 69  1  0
 69 70  1  1
 69 71  1  0
 67 72  1  0
 67 73  2  0
 72 74  1  0
 72 75  1  1
 74 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 76 81  1  0
 79 82  1  0
M  END
> <Source_Id>
C15744

> <Synonyms>
Aeruginopeptin 95A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 95A

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N3[C@H](O)CC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O)Cc5ccc(O)cc5)[C@@H](C)O)[C@@H](
C)OC1=O)C3=O

> <MMDid>
11417

> <Molecular_Formula>
C56H75N9O17

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1145.528096

$$$$

  SciTegic01210910582D

 82 86  0  0  0  0            999 V2000
   51.8000  -22.9600    0.0000 C   0  0
   51.8000  -24.3600    0.0000 C   0  0
   52.9900  -25.0600    0.0000 N   0  0
   54.2500  -24.3600    0.0000 C   0  0
   54.2500  -22.9600    0.0000 C   0  0
   52.9900  -22.2600    0.0000 C   0  0
   50.6100  -25.0600    0.0000 O   0  0
   52.9900  -26.4600    0.0000 C   0  0
   51.8000  -27.1600    0.0000 C   0  0
   54.1800  -27.1600    0.0000 C   0  0
   55.3700  -26.4600    0.0000 C   0  0
   54.1800  -28.4900    0.0000 O   0  0
   55.4400  -25.0600    0.0000 O   0  0
   51.8000  -28.5600    0.0000 N   0  0
   50.6100  -26.4600    0.0000 O   0  0
   50.6100  -29.2600    0.0000 C   0  0
   52.9900  -29.2600    0.0000 C   0  0
   49.4200  -28.5600    0.0000 C   0  0
   50.6100  -30.6600    0.0000 C   0  0
   51.8000  -31.3600    0.0000 C   0  0
   48.2300  -29.2600    0.0000 N   0  0
   49.4200  -27.1600    0.0000 O   0  0
   47.0400  -28.5600    0.0000 C   0  0
   47.0400  -27.1600    0.0000 C   0  0
   50.6100  -22.2600    0.0000 N   0  0
   49.4200  -22.9600    0.0000 C   0  0
   48.2300  -22.2600    0.0000 C   0  0
   49.4200  -24.3600    0.0000 O   0  0
   47.0400  -22.9600    0.0000 N   0  0
   48.2300  -20.8600    0.0000 C   0  0
   45.8500  -22.2600    0.0000 C   0  0
   44.6600  -22.9600    0.0000 C   0  0
   45.8500  -20.8600    0.0000 O   0  0
   44.6600  -24.3600    0.0000 C   0  0
   45.8500  -29.2600    0.0000 C   0  0
   44.6600  -28.5600    0.0000 C   0  0
   45.8500  -30.6600    0.0000 C   0  0
   44.6600  -31.3600    0.0000 C   0  0
   48.2300  -26.4600    0.0000 O   0  0
   51.8000  -32.6900    0.0000 C   0  0
   53.0600  -33.3900    0.0000 C   0  0
   54.2500  -32.6900    0.0000 C   0  0
   54.2500  -31.3600    0.0000 C   0  0
   53.0600  -30.6600    0.0000 C   0  0
   49.4200  -20.1600    0.0000 C   0  0
   50.6100  -20.8600    0.0000 C   0  0
   51.8700  -20.1600    0.0000 C   0  0
   51.8700  -18.7600    0.0000 C   0  0
   50.6800  -18.0600    0.0000 C   0  0
   49.4200  -18.7600    0.0000 C   0  0
   45.8500  -25.0600    0.0000 O   0  0
   53.0600  -18.0600    0.0000 O   0  0
   43.4700  -25.0600    0.0000 C   0  0
   43.4700  -22.2600    0.0000 N   0  0
   42.2800  -22.9600    0.0000 C   0  0
   41.0200  -22.2600    0.0000 C   0  0
   39.8300  -22.9600    0.0000 N   0  0
   42.2800  -24.3600    0.0000 O   0  0
   41.0200  -20.8600    0.0000 C   0  0
   39.8300  -20.1600    0.0000 C   0  0
   39.8300  -18.7600    0.0000 C   0  0
   38.6400  -18.0600    0.0000 N   0  0
   41.0200  -18.0600    0.0000 O   0  0
   38.6400  -22.2600    0.0000 C   0  0
   37.4500  -22.9600    0.0000 C   0  0
   36.2600  -22.2600    0.0000 N   0  0
   35.0700  -22.9600    0.0000 C   0  0
   38.6400  -20.8600    0.0000 O   0  0
   37.4500  -24.3600    0.0000 C   0  0
   36.2600  -25.0600    0.0000 O   0  0
   38.6400  -25.0600    0.0000 C   0  0
   33.9500  -22.2600    0.0000 C   0  0
   35.0700  -24.3600    0.0000 O   0  0
   32.7600  -22.9600    0.0000 C   0  0
   33.9500  -20.8600    0.0000 O   0  0
   31.5700  -22.2600    0.0000 C   0  0
   30.3800  -22.9600    0.0000 C   0  0
   29.1200  -22.2600    0.0000 C   0  0
   29.1200  -20.8600    0.0000 C   0  0
   30.3100  -20.1600    0.0000 C   0  0
   31.5700  -20.8600    0.0000 C   0  0
   27.9300  -20.1600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
  9 14  1  0
  9 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 24 39  2  0
 20 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 20 44  1  0
 30 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 34 51  1  0
 48 52  1  0
 51 24  1  0
 34 53  1  0
 32 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  2  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 57 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 64 68  2  0
 65 69  1  0
 69 70  1  0
 69 71  1  0
 67 72  1  0
 67 73  2  0
 72 74  1  0
 72 75  1  0
 74 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 76 81  1  0
 79 82  1  0
M  END
> <Source_Id>
C15745

> <Synonyms>
Aeruginopeptin 95B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 95B

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N3C(O)CCC(NC(=O)C(CC4CCC(O)C=C4)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(NC(=O)C(O)Cc5ccc(O)cc5)C(C)O)C(C)OC1=O)C3=O

> <MMDid>
11418

> <Molecular_Formula>
C56H79N9O17

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1149.559396

$$$$

  SciTegic01210910582D

 75 79  0  0  1  0            999 V2000
   50.0500  -22.9600    0.0000 C   0  0  2  0  0  0
   50.0500  -24.3600    0.0000 C   0  0
   51.2400  -25.0600    0.0000 N   0  0
   52.5000  -24.3600    0.0000 C   0  0  1  0  0  0
   52.5000  -22.9600    0.0000 C   0  0
   51.2400  -22.2600    0.0000 C   0  0
   48.8600  -25.0600    0.0000 O   0  0
   51.2400  -26.4600    0.0000 C   0  0  2  0  0  0
   50.0500  -27.1600    0.0000 C   0  0
   52.4300  -27.1600    0.0000 C   0  0  1  0  0  0
   53.6200  -26.4600    0.0000 C   0  0
   52.4300  -28.4900    0.0000 O   0  0
   53.6900  -25.0600    0.0000 O   0  0
   50.0500  -28.5600    0.0000 N   0  0
   48.8600  -26.4600    0.0000 O   0  0
   48.8600  -29.2600    0.0000 C   0  0  2  0  0  0
   51.2400  -29.2600    0.0000 C   0  0
   47.6700  -28.5600    0.0000 C   0  0
   48.8600  -30.6600    0.0000 C   0  0
   50.0500  -31.3600    0.0000 C   0  0
   46.4800  -29.2600    0.0000 N   0  0
   47.6700  -27.1600    0.0000 O   0  0
   45.2900  -28.5600    0.0000 C   0  0  2  0  0  0
   45.2900  -27.1600    0.0000 C   0  0
   48.8600  -22.2600    0.0000 N   0  0
   47.6700  -22.9600    0.0000 C   0  0
   46.4800  -22.2600    0.0000 C   0  0  1  0  0  0
   47.6700  -24.3600    0.0000 O   0  0
   45.2900  -22.9600    0.0000 N   0  0
   46.4800  -20.8600    0.0000 C   0  0
   44.1000  -22.2600    0.0000 C   0  0
   42.9100  -22.9600    0.0000 C   0  0  2  0  0  0
   44.1000  -20.8600    0.0000 O   0  0
   42.9100  -24.3600    0.0000 C   0  0  2  0  0  0
   44.1000  -29.2600    0.0000 C   0  0  1  0  0  0
   42.9100  -28.5600    0.0000 C   0  0
   44.1000  -30.6600    0.0000 C   0  0
   42.9100  -31.3600    0.0000 C   0  0
   46.4800  -26.4600    0.0000 O   0  0
   50.0500  -32.6900    0.0000 C   0  0
   51.3100  -33.3900    0.0000 C   0  0
   52.5000  -32.6900    0.0000 C   0  0
   52.5000  -31.3600    0.0000 C   0  0
   51.3100  -30.6600    0.0000 C   0  0
   47.6700  -20.1600    0.0000 C   0  0
   48.8600  -20.8600    0.0000 C   0  0
   50.1200  -20.1600    0.0000 C   0  0
   50.1200  -18.7600    0.0000 C   0  0
   48.9300  -18.0600    0.0000 C   0  0
   47.6700  -18.7600    0.0000 C   0  0
   44.1000  -25.0600    0.0000 O   0  0
   51.3100  -18.0600    0.0000 O   0  0
   41.7200  -25.0600    0.0000 C   0  0
   41.7200  -22.2600    0.0000 N   0  0
   40.5300  -22.9600    0.0000 C   0  0
   39.2700  -22.2600    0.0000 C   0  0  1  0  0  0
   38.0800  -22.9600    0.0000 N   0  0
   40.5300  -24.3600    0.0000 O   0  0
   39.2700  -20.8600    0.0000 C   0  0
   38.0800  -20.1600    0.0000 C   0  0
   38.0800  -18.7600    0.0000 C   0  0
   36.8900  -18.0600    0.0000 N   0  0
   39.2700  -18.0600    0.0000 O   0  0
   36.8900  -22.2600    0.0000 C   0  0
   35.7000  -22.9600    0.0000 C   0  0  1  0  0  0
   36.8900  -20.8600    0.0000 O   0  0
   34.5100  -22.2600    0.0000 C   0  0
   35.7000  -24.3600    0.0000 O   0  0
   33.3200  -22.9600    0.0000 C   0  0
   32.0600  -22.2600    0.0000 C   0  0
   30.8700  -22.9600    0.0000 C   0  0
   30.8700  -24.3600    0.0000 C   0  0
   32.1300  -25.0600    0.0000 C   0  0
   33.3200  -24.3600    0.0000 C   0  0
   29.6800  -25.1300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  2  7  2  0
  8  3  1  1
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
  4 13  1  1
  9 14  1  0
  9 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  1
 19 20  1  0
 18 21  1  0
 18 22  2  0
 23 21  1  1
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 27 30  1  1
 29 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 23 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 24 39  2  0
 20 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 20 44  1  0
 30 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 34 51  1  0
 48 52  1  0
 51 24  1  0
 34 53  1  6
 32 54  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  2  0
 56 59  1  1
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 57 64  1  0
 64 65  1  0
 64 66  2  0
 65 67  1  0
 65 68  1  6
 67 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 69 74  1  0
 72 75  1  0
M  END
> <Source_Id>
C15746

> <Synonyms>
Aeruginopeptin 228A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 228A

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N3[C@H](O)CC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc5ccc(O)cc5)[C@@H](C)OC1=O)C3=O

> <MMDid>
11419

> <Molecular_Formula>
C52H68N8O15

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
8

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.480417

$$$$

  SciTegic01210910582D

 75 79  0  0  0  0            999 V2000
   35.7000  -21.0000    0.0000 C   0  0
   35.7000  -22.4000    0.0000 C   0  0
   36.8900  -23.1000    0.0000 N   0  0
   38.1500  -22.4000    0.0000 C   0  0
   38.1500  -21.0000    0.0000 C   0  0
   36.8900  -20.3000    0.0000 C   0  0
   34.5100  -23.1000    0.0000 O   0  0
   36.8900  -24.5000    0.0000 C   0  0
   35.7000  -25.2000    0.0000 C   0  0
   38.0800  -25.2000    0.0000 C   0  0
   39.2700  -24.5000    0.0000 C   0  0
   38.0800  -26.5300    0.0000 O   0  0
   39.3400  -23.1000    0.0000 O   0  0
   35.7000  -26.6000    0.0000 N   0  0
   34.5100  -24.5000    0.0000 O   0  0
   34.5100  -27.3000    0.0000 C   0  0
   36.8900  -27.3000    0.0000 C   0  0
   33.3200  -26.6000    0.0000 C   0  0
   34.5100  -28.7000    0.0000 C   0  0
   35.7000  -29.4000    0.0000 C   0  0
   32.1300  -27.3000    0.0000 N   0  0
   33.3200  -25.2000    0.0000 O   0  0
   30.9400  -26.6000    0.0000 C   0  0
   30.9400  -25.2000    0.0000 C   0  0
   34.5100  -20.3000    0.0000 N   0  0
   33.3200  -21.0000    0.0000 C   0  0
   32.1300  -20.3000    0.0000 C   0  0
   33.3200  -22.4000    0.0000 O   0  0
   30.9400  -21.0000    0.0000 N   0  0
   32.1300  -18.9000    0.0000 C   0  0
   29.7500  -20.3000    0.0000 C   0  0
   28.5600  -21.0000    0.0000 C   0  0
   29.7500  -18.9000    0.0000 O   0  0
   28.5600  -22.4000    0.0000 C   0  0
   29.7500  -27.3000    0.0000 C   0  0
   28.5600  -26.6000    0.0000 C   0  0
   29.7500  -28.7000    0.0000 C   0  0
   28.5600  -29.4000    0.0000 C   0  0
   32.1300  -24.5000    0.0000 O   0  0
   35.7000  -30.7300    0.0000 C   0  0
   36.9600  -31.4300    0.0000 C   0  0
   38.1500  -30.7300    0.0000 C   0  0
   38.1500  -29.4000    0.0000 C   0  0
   36.9600  -28.7000    0.0000 C   0  0
   33.3200  -18.2000    0.0000 C   0  0
   34.5100  -18.9000    0.0000 C   0  0
   35.7700  -18.2000    0.0000 C   0  0
   35.7700  -16.8000    0.0000 C   0  0
   34.5800  -16.1000    0.0000 C   0  0
   33.3200  -16.8000    0.0000 C   0  0
   29.7500  -23.1000    0.0000 O   0  0
   36.9600  -16.1000    0.0000 O   0  0
   27.3700  -23.1000    0.0000 C   0  0
   27.3700  -20.3000    0.0000 N   0  0
   26.1800  -21.0000    0.0000 C   0  0
   24.9200  -20.3000    0.0000 C   0  0
   23.7300  -21.0000    0.0000 N   0  0
   26.1800  -22.4000    0.0000 O   0  0
   24.9200  -18.9000    0.0000 C   0  0
   23.7300  -18.2000    0.0000 C   0  0
   23.7300  -16.8000    0.0000 C   0  0
   22.5400  -16.1000    0.0000 N   0  0
   24.9200  -16.1000    0.0000 O   0  0
   22.5400  -20.3000    0.0000 C   0  0
   21.3500  -21.0000    0.0000 C   0  0
   22.5400  -18.9000    0.0000 O   0  0
   20.2300  -20.3000    0.0000 C   0  0
   21.3500  -22.4000    0.0000 O   0  0
   19.0400  -21.0000    0.0000 C   0  0
   17.7800  -20.3000    0.0000 C   0  0
   16.5900  -21.0000    0.0000 C   0  0
   16.5900  -22.4000    0.0000 C   0  0
   17.8500  -23.1000    0.0000 C   0  0
   19.0400  -22.4000    0.0000 C   0  0
   15.4000  -23.1700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
  9 14  1  0
  9 15  2  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 18 21  1  0
 18 22  2  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 24 39  2  0
 20 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 20 44  1  0
 30 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 45 50  1  0
 34 51  1  0
 48 52  1  0
 51 24  1  0
 34 53  1  0
 32 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  2  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 57 64  1  0
 64 65  1  0
 64 66  2  0
 65 67  1  0
 65 68  1  0
 67 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 69 74  1  0
 72 75  1  0
M  END
> <Source_Id>
C15747

> <Synonyms>
Aeruginopeptin 228B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 228B

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N3C(O)CCC(NC(=O)C(CC4CCC(O)C=C4)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(O)Cc5ccc(O)cc5)C(C)OC1=O)C3=O

> <MMDid>
11420

> <Molecular_Formula>
C52H72N8O15

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
8

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.511717

$$$$

  SciTegic01210910592D

 77 81  0  0  1  0            999 V2000
   49.0315  -22.9480    0.0000 C   0  0  2  0  0  0
   49.0315  -24.3430    0.0000 C   0  0
   50.2172  -25.0405    0.0000 N   0  0
   51.4727  -24.3430    0.0000 C   0  0  1  0  0  0
   51.4727  -22.9480    0.0000 C   0  0
   50.2172  -22.2505    0.0000 C   0  0
   47.8457  -25.0405    0.0000 O   0  0
   50.2172  -26.4355    0.0000 C   0  0  2  0  0  0
   49.0315  -27.1330    0.0000 C   0  0
   51.4030  -27.1330    0.0000 C   0  0
   52.6585  -25.0405    0.0000 O   0  0
   49.0315  -28.5280    0.0000 N   0  0
   47.8457  -26.4355    0.0000 O   0  0
   47.8457  -29.2255    0.0000 C   0  0  2  0  0  0
   50.2172  -29.2255    0.0000 C   0  0
   46.6600  -28.5280    0.0000 C   0  0
   47.8457  -30.6205    0.0000 C   0  0
   49.0315  -31.3180    0.0000 C   0  0
   45.4742  -29.2255    0.0000 N   0  0
   46.6600  -27.1330    0.0000 O   0  0
   44.2885  -28.5280    0.0000 C   0  0  2  0  0  0
   44.2885  -27.1330    0.0000 C   0  0
   47.8457  -22.2505    0.0000 N   0  0
   46.6600  -22.9480    0.0000 C   0  0
   45.4742  -22.2505    0.0000 C   0  0  1  0  0  0
   46.6600  -24.3430    0.0000 O   0  0
   44.2885  -22.9480    0.0000 N   0  0
   45.4742  -20.8555    0.0000 C   0  0
   43.1027  -22.2505    0.0000 C   0  0
   41.9170  -22.9480    0.0000 C   0  0  2  0  0  0
   43.1027  -20.8555    0.0000 O   0  0
   41.9170  -24.3430    0.0000 C   0  0  2  0  0  0
   43.1027  -29.2255    0.0000 C   0  0  1  0  0  0
   41.9170  -28.5280    0.0000 C   0  0
   43.1027  -30.6205    0.0000 C   0  0
   41.9170  -31.3180    0.0000 C   0  0
   45.4742  -26.4355    0.0000 O   0  0
   49.0315  -32.6432    0.0000 C   0  0
   50.2870  -33.3407    0.0000 C   0  0
   51.4727  -32.6432    0.0000 C   0  0
   51.4727  -31.3180    0.0000 C   0  0
   50.2870  -30.6205    0.0000 C   0  0
   46.6600  -20.1580    0.0000 C   0  0
   47.8457  -20.8555    0.0000 C   0  0
   49.1012  -20.1580    0.0000 C   0  0
   49.1012  -18.7630    0.0000 C   0  0
   47.9155  -18.0655    0.0000 C   0  0
   46.6600  -18.7630    0.0000 C   0  0
   43.1027  -25.0405    0.0000 O   0  0
   50.2870  -18.0655    0.0000 O   0  0
   40.7312  -25.0405    0.0000 C   0  0
   40.7312  -22.2505    0.0000 N   0  0
   39.5455  -22.9480    0.0000 C   0  0
   38.2900  -22.2505    0.0000 C   0  0  1  0  0  0
   37.1042  -22.9480    0.0000 N   0  0
   39.5455  -24.3430    0.0000 O   0  0
   38.2900  -20.8555    0.0000 C   0  0
   37.1042  -20.1580    0.0000 C   0  0
   37.1042  -18.7630    0.0000 C   0  0
   35.9185  -18.0655    0.0000 N   0  0
   38.2900  -18.0655    0.0000 O   0  0
   35.9185  -22.2505    0.0000 C   0  0
   34.7327  -22.9480    0.0000 C   0  0  2  0  0  0
   35.9185  -20.8555    0.0000 O   0  0
   34.7327  -24.3430    0.0000 O   0  0
   52.6837  -33.3358    0.0000 O   0  0
   52.7980  -27.1330    0.0000 C   0  0
   53.4955  -28.3410    0.0000 C   0  0
   53.4955  -25.9249    0.0000 C   0  0
   33.5132  -22.2504    0.0000 C   0  0
   32.3121  -22.9504    0.0000 C   0  0
   31.1220  -22.2697    0.0000 C   0  0
   29.9124  -22.9746    0.0000 C   0  0
   29.9180  -24.3746    0.0000 C   0  0
   31.1081  -25.0553    0.0000 C   0  0
   32.3177  -24.3504    0.0000 C   0  0
   28.6942  -25.0881    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  1
  4 11  1  1
  9 12  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  1
 17 18  1  0
 16 19  1  0
 16 20  2  0
 21 19  1  1
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
 21 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 22 37  2  0
 18 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 18 42  1  0
 28 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 43 48  1  0
 32 49  1  0
 46 50  1  0
 49 22  1  0
 32 51  1  6
 30 52  1  6
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  2  0
 54 57  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 55 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  6
 40 66  1  0
 10 67  1  0
 67 68  1  0
 67 69  1  0
 63 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 71 76  1  0
 74 77  1  0
M  END
> <Source_Id>
C15748

> <Synonyms>
Aeruginopeptin 917S-A
 Microcystilide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 917S-A

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N3[C@H](O)CC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc5ccc(O)cc5)[C@@H](C)OC1=O)C3=O

> <MMDid>
11421

> <Molecular_Formula>
C54H72N8O15

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
8

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.511717

$$$$

  SciTegic01210910592D

 77 81  0  0  0  0            999 V2000
   49.6300  -22.9600    0.0000 C   0  0
   49.6300  -24.3600    0.0000 C   0  0
   50.7500  -25.0600    0.0000 N   0  0
   52.0100  -24.3600    0.0000 C   0  0
   52.0100  -22.9600    0.0000 C   0  0
   50.7500  -22.2600    0.0000 C   0  0
   48.4400  -25.0600    0.0000 O   0  0
   50.7500  -26.4600    0.0000 C   0  0
   49.6300  -27.1600    0.0000 C   0  0
   51.9400  -27.1600    0.0000 C   0  0
   53.2000  -25.0600    0.0000 O   0  0
   49.6300  -28.5600    0.0000 N   0  0
   48.4400  -26.4600    0.0000 O   0  0
   48.4400  -29.2600    0.0000 C   0  0
   50.7500  -29.2600    0.0000 C   0  0
   47.2500  -28.5600    0.0000 C   0  0
   48.4400  -30.5900    0.0000 C   0  0
   49.6300  -31.2900    0.0000 C   0  0
   46.0600  -29.2600    0.0000 N   0  0
   47.2500  -27.1600    0.0000 O   0  0
   44.8700  -28.5600    0.0000 C   0  0
   44.8700  -27.1600    0.0000 C   0  0
   48.4400  -22.2600    0.0000 N   0  0
   47.2500  -22.9600    0.0000 C   0  0
   46.0600  -22.2600    0.0000 C   0  0
   47.2500  -24.3600    0.0000 O   0  0
   44.8700  -22.9600    0.0000 N   0  0
   46.0600  -20.8600    0.0000 C   0  0
   43.6800  -22.2600    0.0000 C   0  0
   42.4900  -22.9600    0.0000 C   0  0
   43.6800  -20.8600    0.0000 O   0  0
   42.4900  -24.3600    0.0000 C   0  0
   43.6800  -29.2600    0.0000 C   0  0
   42.4900  -28.5600    0.0000 C   0  0
   43.6800  -30.5900    0.0000 C   0  0
   42.4900  -31.2900    0.0000 C   0  0
   46.0600  -26.4600    0.0000 O   0  0
   49.6300  -32.6200    0.0000 C   0  0
   50.8200  -33.3200    0.0000 C   0  0
   52.0100  -32.6200    0.0000 C   0  0
   52.0100  -31.2900    0.0000 C   0  0
   50.8200  -30.5900    0.0000 C   0  0
   47.2500  -20.1600    0.0000 C   0  0
   48.4400  -20.8600    0.0000 C   0  0
   49.7000  -20.1600    0.0000 C   0  0
   49.7000  -18.7600    0.0000 C   0  0
   48.5100  -18.0600    0.0000 C   0  0
   47.2500  -18.7600    0.0000 C   0  0
   43.6800  -25.0600    0.0000 O   0  0
   50.8200  -18.0600    0.0000 O   0  0
   41.3000  -25.0600    0.0000 C   0  0
   41.3000  -22.2600    0.0000 N   0  0
   40.1100  -22.9600    0.0000 C   0  0
   38.8500  -22.2600    0.0000 C   0  0
   37.6600  -22.9600    0.0000 N   0  0
   40.1100  -24.3600    0.0000 O   0  0
   38.8500  -20.8600    0.0000 C   0  0
   37.6600  -20.1600    0.0000 C   0  0
   37.6600  -18.7600    0.0000 C   0  0
   36.4700  -18.0600    0.0000 N   0  0
   38.8500  -18.0600    0.0000 O   0  0
   36.4700  -22.2600    0.0000 C   0  0
   35.2800  -22.9600    0.0000 C   0  0
   36.4700  -20.8600    0.0000 O   0  0
   35.2800  -24.3600    0.0000 O   0  0
   53.2700  -33.3200    0.0000 O   0  0
   53.3400  -27.1600    0.0000 C   0  0
   54.0400  -28.3500    0.0000 C   0  0
   54.0400  -25.9000    0.0000 C   0  0
   34.0900  -22.2600    0.0000 C   0  0
   32.9000  -22.9600    0.0000 C   0  0
   31.7100  -22.2600    0.0000 C   0  0
   30.4500  -22.9600    0.0000 C   0  0
   30.4500  -24.3600    0.0000 C   0  0
   31.6400  -25.0600    0.0000 C   0  0
   32.9000  -24.3600    0.0000 C   0  0
   29.2600  -25.0600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
  9 12  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 16 19  1  0
 16 20  2  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
 21 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 22 37  2  0
 18 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 18 42  1  0
 28 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 43 48  1  0
 32 49  1  0
 46 50  1  0
 49 22  1  0
 32 51  1  0
 30 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  2  0
 54 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 55 62  1  0
 62 63  1  0
 62 64  2  0
 63 65  1  0
 40 66  1  0
 10 67  1  0
 67 68  1  0
 67 69  1  0
 63 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 71 76  1  0
 74 77  1  0
M  END
> <Source_Id>
C15749

> <Synonyms>
Aeruginopeptin 917S-B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 917S-B

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N3C(O)CCC(NC(=O)C(CC4CCC(O)C=C4)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(O)Cc5ccc(O)cc5)C(C)OC1=O)C3=O

> <MMDid>
11422

> <Molecular_Formula>
C54H76N8O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
8

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1076.543017

$$$$

  SciTegic01210910592D

 73 76  0  0  1  0            999 V2000
   49.6300  -22.9600    0.0000 C   0  0  2  0  0  0
   49.6300  -24.3600    0.0000 C   0  0
   50.7500  -25.0600    0.0000 N   0  0
   52.0100  -24.3600    0.0000 C   0  0  1  0  0  0
   52.0100  -22.9600    0.0000 C   0  0
   50.7500  -22.2600    0.0000 C   0  0
   48.4400  -25.0600    0.0000 O   0  0
   50.7500  -26.4600    0.0000 C   0  0  2  0  0  0
   49.6300  -27.1600    0.0000 C   0  0
   51.9400  -27.1600    0.0000 C   0  0
   53.2000  -25.0600    0.0000 O   0  0
   49.6300  -28.5600    0.0000 N   0  0
   48.4400  -26.4600    0.0000 O   0  0
   48.4400  -29.2600    0.0000 C   0  0  2  0  0  0
   50.7500  -29.2600    0.0000 C   0  0
   47.2500  -28.5600    0.0000 C   0  0
   48.4400  -30.5900    0.0000 C   0  0
   49.6300  -31.2900    0.0000 C   0  0
   46.0600  -29.2600    0.0000 N   0  0
   47.2500  -27.1600    0.0000 O   0  0
   44.8700  -28.5600    0.0000 C   0  0  2  0  0  0
   44.8700  -27.1600    0.0000 C   0  0
   48.4400  -22.2600    0.0000 N   0  0
   47.2500  -22.9600    0.0000 C   0  0
   46.0600  -22.2600    0.0000 C   0  0  1  0  0  0
   47.2500  -24.3600    0.0000 O   0  0
   44.8700  -22.9600    0.0000 N   0  0
   43.6800  -22.2600    0.0000 C   0  0
   42.4900  -22.9600    0.0000 C   0  0  2  0  0  0
   43.6800  -20.8600    0.0000 O   0  0
   42.4900  -24.3600    0.0000 C   0  0  2  0  0  0
   43.6800  -29.2600    0.0000 C   0  0  1  0  0  0
   42.4900  -28.5600    0.0000 C   0  0
   43.6800  -30.5900    0.0000 C   0  0
   42.4900  -31.2900    0.0000 C   0  0
   46.0600  -26.4600    0.0000 O   0  0
   49.6300  -32.6200    0.0000 C   0  0
   50.8200  -33.3200    0.0000 C   0  0
   52.0100  -32.6200    0.0000 C   0  0
   52.0100  -31.2900    0.0000 C   0  0
   50.8200  -30.5900    0.0000 C   0  0
   43.6800  -25.0600    0.0000 O   0  0
   41.3000  -25.0600    0.0000 C   0  0
   41.3000  -22.2600    0.0000 N   0  0
   40.1100  -22.9600    0.0000 C   0  0
   38.8500  -22.2600    0.0000 C   0  0  1  0  0  0
   37.6600  -22.9600    0.0000 N   0  0
   40.1100  -24.3600    0.0000 O   0  0
   38.8500  -20.8600    0.0000 C   0  0
   37.6600  -20.1600    0.0000 C   0  0
   37.6600  -18.7600    0.0000 C   0  0
   36.4700  -18.0600    0.0000 N   0  0
   38.8500  -18.0600    0.0000 O   0  0
   36.4700  -22.2600    0.0000 C   0  0
   35.2800  -22.9600    0.0000 C   0  0  2  0  0  0
   36.4700  -20.8600    0.0000 O   0  0
   35.2800  -24.3600    0.0000 O   0  0
   53.2700  -33.3200    0.0000 O   0  0
   53.3400  -27.1600    0.0000 C   0  0
   54.0400  -28.3500    0.0000 C   0  0
   54.0400  -25.9000    0.0000 C   0  0
   34.0900  -22.2600    0.0000 C   0  0
   32.9000  -22.9600    0.0000 C   0  0
   31.7100  -22.2600    0.0000 C   0  0
   30.4500  -22.9600    0.0000 C   0  0
   30.4500  -24.3600    0.0000 C   0  0
   31.6400  -25.0600    0.0000 C   0  0
   32.9000  -24.3600    0.0000 C   0  0
   29.2600  -25.0600    0.0000 O   0  0
   46.0600  -20.8600    0.0000 C   0  0
   47.2724  -20.1600    0.0000 C   0  0
   47.2724  -18.7600    0.0000 C   0  0
   48.4679  -20.8504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  2  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  1  1
  4 11  1  1
  9 12  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  1
 17 18  1  0
 16 19  1  0
 16 20  2  0
 21 19  1  1
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 21 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 22 36  2  0
 18 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 18 41  1  0
 31 42  1  0
 42 22  1  0
 31 43  1  6
 29 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  2  0
 46 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 55 57  1  6
 39 58  1  0
 10 59  1  0
 59 60  1  0
 59 61  1  0
 55 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 63 68  1  0
 66 69  1  0
 25 70  1  1
 70 71  1  0
 71 72  1  0
 71 73  1  0
M  END
> <Source_Id>
C15750

> <Synonyms>
Aeruginopeptin 917S-C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aeruginopeptin 917S-C

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N3[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc4ccc(O)cc4)[C@@H](C)OC1=O)C3=O

> <MMDid>
11423

> <Molecular_Formula>
C51H74N8O14

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
8

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.532452

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
   23.2400  -17.2900    0.0000 O   0  0
   23.2400  -18.6900    0.0000 C   0  0
   24.4524  -19.3900    0.0000 C   0  0
   25.6649  -18.6900    0.0000 C   0  0
   25.6649  -17.2900    0.0000 C   0  0
   24.4524  -16.5900    0.0000 C   0  0
   26.8960  -19.4010    0.0000 O   0  0
   26.8960  -16.5790    0.0000 N   0  0
   24.4524  -20.7898    0.0000 O   0  0
   22.0276  -19.3900    0.0000 N   0  0
   20.8321  -18.6996    0.0000 C   0  0
   20.8320  -17.2903    0.0000 N   0  0
   19.6196  -16.5903    0.0000 C   0  0
   18.4072  -17.2903    0.0000 N   0  0
   18.4072  -18.6997    0.0000 C   0  0
   19.6196  -19.3996    0.0000 C   0  0
   17.3668  -19.6365    0.0000 N   0  0
   17.9363  -20.9154    0.0000 C   0  0
   19.3286  -20.7691    0.0000 N   0  0
   24.4524  -15.1902    0.0000 C   0  0
   23.2232  -14.4803    0.0000 C   0  0
   23.2234  -13.0901    0.0000 O   0  0
   25.6480  -14.4998    0.0000 O   0  0
   28.0924  -17.2900    0.0000 C   0  0
   29.3049  -16.5900    0.0000 C   0  0
   30.5173  -17.2900    0.0000 N   0  0
   31.7297  -16.5900    0.0000 C   0  0
   32.9422  -17.2900    0.0000 C   0  0
   34.1546  -16.5900    0.0000 C   0  0
   35.3670  -17.2900    0.0000 C   0  0
   36.5795  -16.5900    0.0000 C   0  0
   37.7919  -17.2900    0.0000 C   0  0
   39.0044  -16.5900    0.0000 C   0  0
   40.2168  -17.2900    0.0000 C   0  0
   41.4292  -16.5900    0.0000 C   0  0
   42.6417  -17.2900    0.0000 C   0  0
   43.8541  -16.5900    0.0000 C   0  0
   45.0665  -17.2900    0.0000 C   0  0
   46.2790  -16.5900    0.0000 C   0  0
   47.4914  -17.2900    0.0000 C   0  0
   48.7038  -16.5900    0.0000 C   0  0
   28.0836  -18.6899    0.0000 O   0  0
   31.7297  -15.1901    0.0000 O   0  0
   47.4914  -18.6896    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 16 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 42  2  0
 27 43  2  0
 40 44  1  0
M  END
> <Source_Id>
C15751

> <Synonyms>
Spicamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Spicamycin

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)OC1C(O)CO

> <MMDid>
11424

> <Molecular_Formula>
C30H51N7O7

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.384998

$$$$

  SciTegic01210910592D

 86 87  0  0  0  0            999 V2000
   17.3600  -21.4200    0.0000 C   0  0
   18.5724  -20.7200    0.0000 C   0  0
   19.7849  -21.4200    0.0000 C   0  0
   20.9973  -20.7200    0.0000 C   0  0
   22.2097  -21.4200    0.0000 C   0  0
   23.4222  -20.7200    0.0000 C   0  0
   24.6346  -21.4200    0.0000 C   0  0
   25.8470  -20.7200    0.0000 C   0  0
   27.0595  -21.4200    0.0000 C   0  0
   28.2719  -20.7200    0.0000 C   0  0
   29.4844  -21.4200    0.0000 C   0  0
   30.6968  -20.7200    0.0000 C   0  0
   31.9092  -21.4200    0.0000 C   0  0
   33.1217  -20.7200    0.0000 C   0  0
   34.3341  -21.4200    0.0000 C   0  0
   35.5465  -20.7200    0.0000 C   0  0
   36.7590  -21.4200    0.0000 C   0  0
   37.9714  -20.7200    0.0000 C   0  0
   39.1838  -21.4200    0.0000 C   0  0
   40.3963  -20.7200    0.0000 C   0  0
   41.6087  -21.4200    0.0000 C   0  0
   42.8211  -20.7200    0.0000 C   0  0
   44.0336  -21.4200    0.0000 C   0  0
   45.2460  -20.7200    0.0000 C   0  0
   46.4585  -21.4200    0.0000 C   0  0
   47.6709  -20.7200    0.0000 O   0  0
   46.4585  -22.8200    0.0000 C   0  0
   47.6870  -23.5294    0.0000 C   0  0
   47.6870  -24.9294    0.0000 C   0  0
   46.4576  -25.6200    0.0000 C   0  0
   45.2451  -24.9200    0.0000 C   0  0
   44.0327  -25.6200    0.0000 C   0  0
   42.8203  -24.9200    0.0000 C   0  0
   41.6078  -25.6200    0.0000 C   0  0
   40.3954  -24.9200    0.0000 C   0  0
   39.1830  -25.6200    0.0000 C   0  0
   37.9705  -24.9200    0.0000 C   0  0
   36.7581  -25.6200    0.0000 C   0  0
   35.5456  -24.9200    0.0000 C   0  0
   34.3332  -25.6200    0.0000 C   0  0
   33.1208  -24.9200    0.0000 C   0  0
   31.9083  -25.6200    0.0000 C   0  0
   30.6959  -24.9200    0.0000 C   0  0
   29.4835  -25.6200    0.0000 C   0  0
   28.2710  -24.9200    0.0000 C   0  0
   27.0586  -25.6200    0.0000 C   0  0
   25.8462  -24.9200    0.0000 C   0  0
   24.6337  -25.6200    0.0000 C   0  0
   23.4213  -24.9200    0.0000 C   0  0
   45.2460  -19.3202    0.0000 C   0  0
   44.0336  -22.8200    0.0000 O   0  0
   41.6087  -22.6797    0.0000 O   0  0
   39.1838  -22.8199    0.0000 O   0  0
   36.7590  -22.6800    0.0000 O   0  0
   31.9092  -22.8200    0.0000 O   0  0
   29.4844  -22.8199    0.0000 O   0  0
   27.0595  -22.8197    0.0000 O   0  0
   24.6346  -22.8200    0.0000 O   0  0
   23.4262  -23.5177    0.0000 C   0  0
   22.2339  -22.8263    0.0000 O   0  0
   19.7849  -22.8198    0.0000 O   0  0
   16.1476  -20.7200    0.0000 C   0  0
   14.9521  -21.4104    0.0000 C   0  0
   13.7647  -20.7249    0.0000 C   0  0
   14.9520  -22.8197    0.0000 O   0  0
   12.5735  -21.4129    0.0000 C   0  0
   11.3840  -20.7262    0.0000 C   0  0
   10.1939  -21.4135    0.0000 N   0  0
   37.9705  -23.5203    0.0000 C   0  0
   39.1830  -27.0199    0.0000 O   0  0
   40.3954  -23.5200    0.0000 C   0  0
   41.6078  -27.0197    0.0000 O   0  0
   48.8785  -25.6267    0.0000 C   0  0
   50.0838  -24.9401    0.0000 C   0  0
   51.2582  -25.6272    0.0000 C   0  0
   52.4639  -24.9403    0.0000 C   0  0
   47.6709  -19.3200    0.0000 C   0  0
   48.8827  -18.6204    0.0000 C   0  0
   48.8827  -17.2204    0.0000 C   0  0
   47.6702  -16.5204    0.0000 C   0  0
   46.4585  -17.2200    0.0000 C   0  0
   46.4585  -18.6200    0.0000 O   0  0
   45.2623  -16.5292    0.0000 C   0  0
   47.6702  -15.1200    0.0000 O   0  0
   50.0781  -16.5300    0.0000 O   0  0
   50.0778  -19.3106    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 24 50  1  0
 23 51  2  0
 21 52  1  0
 19 53  1  0
 17 54  1  0
 13 55  1  0
 11 56  1  0
  9 57  1  0
  7 58  1  0
 58 59  1  0
 59 49  1  0
 59 60  2  0
  3 61  1  0
  1 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 37 69  1  0
 36 70  1  0
 35 71  1  0
 34 72  1  0
 29 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 77 26  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 77 82  1  0
 81 83  1  0
 80 84  1  0
 79 85  1  0
 78 86  1  0
M  END
> <Source_Id>
C15752

> <Synonyms>
Lienomycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lienomycin

> <Canonical_Smiles>
CC1OC(OC2C\C=C(\CCC=C)/CC\C=C\C(O)C(C)C(O)C(C)\C=C\C=C\C=C\C=C\C=C\CCC(=O)OC(CC(O)CC(O)CC(O)C\C=C\C(O)CC(O)CC(O)CC(=O)C2C)\C=C\CC(O)\C=C\CC(O)CCCN)C(O)C(O)C1O

> <MMDid>
11425

> <Molecular_Formula>
C67H107NO18

> <H_Count>
107

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1213.748819

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   23.1000  -23.5200    0.0000 C   0  0  2  0  0  0
   23.1000  -22.1200    0.0000 C   0  0  1  0  0  0
   24.2900  -21.4200    0.0000 C   0  0
   25.5500  -22.1200    0.0000 C   0  0
   25.5500  -23.5200    0.0000 C   0  0
   24.2900  -24.2200    0.0000 O   0  0
   21.9100  -21.4200    0.0000 C   0  0
   21.9100  -20.0200    0.0000 C   0  0
   23.1000  -19.3200    0.0000 C   0  0
   25.5500  -19.3200    0.0000 C   0  0
   26.7400  -20.0200    0.0000 C   0  0  2  0  0  0
   26.7400  -21.4200    0.0000 C   0  0
   23.1000  -17.9200    0.0000 C   0  0
   24.2900  -17.2200    0.0000 C   0  0  2  0  0  0
   25.5500  -17.9200    0.0000 C   0  0
   21.9100  -24.2200    0.0000 C   0  0
   21.9100  -17.2200    0.0000 C   0  0
   24.2900  -15.8200    0.0000 O   0  0
   26.7400  -24.2200    0.0000 O   0  0
   26.7400  -18.6200    0.0000 O   0  0
   28.0923  -20.3823    0.0000 C   0  0
   25.5024  -15.1200    0.0000 C   0  0
  1  2  1  0
  2  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
  4 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15 10  2  0
  1 16  1  6
 13 17  1  0
 14 18  1  1
  5 19  2  0
 11 20  1  1
 11 21  1  6
 18 22  1  0
M  END
> <Source_Id>
C15753

> <Synonyms>
Dihydroalbocycline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydroalbocycline

> <Canonical_Smiles>
CO[C@H]1\C=C\[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC\C=C\1/C

> <MMDid>
11426

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 44 46  0  0  1  0            999 V2000
   31.8500  -25.9700    0.0000 O   0  0
   31.8500  -27.3700    0.0000 C   0  0  1  0  0  0
   33.0400  -28.0700    0.0000 C   0  0  2  0  0  0
   34.3000  -27.3700    0.0000 C   0  0  1  0  0  0
   34.3000  -25.9700    0.0000 C   0  0  2  0  0  0
   33.0400  -25.2700    0.0000 C   0  0  2  0  0  0
   35.4900  -28.0700    0.0000 O   0  0
   35.4900  -25.2700    0.0000 N   0  0
   33.0400  -29.4700    0.0000 O   0  0
   30.6600  -28.0700    0.0000 N   0  0
   29.4000  -27.3700    0.0000 C   0  0
   29.4000  -25.9700    0.0000 N   0  0
   28.2100  -25.2700    0.0000 C   0  0
   27.0200  -25.9700    0.0000 N   0  0
   27.0200  -27.3700    0.0000 C   0  0
   28.2100  -28.0700    0.0000 C   0  0
   25.9700  -28.2800    0.0000 N   0  0
   26.5300  -29.6100    0.0000 C   0  0
   27.9300  -29.4700    0.0000 N   0  0
   33.0400  -23.8700    0.0000 C   0  0
   31.8500  -23.1700    0.0000 C   0  0
   31.8500  -21.7700    0.0000 O   0  0
   34.2300  -23.1700    0.0000 O   0  0
   36.6800  -25.9700    0.0000 C   0  0
   37.8700  -25.2700    0.0000 C   0  0
   39.1300  -25.9700    0.0000 N   0  0
   40.3200  -25.2700    0.0000 C   0  0
   41.5100  -25.9700    0.0000 C   0  0
   42.7700  -25.2700    0.0000 C   0  0
   43.9600  -25.9700    0.0000 C   0  0
   45.1500  -25.2700    0.0000 C   0  0
   46.4100  -25.9700    0.0000 C   0  0
   47.6000  -25.2700    0.0000 C   0  0
   48.7900  -25.9700    0.0000 C   0  0
   50.0500  -25.2700    0.0000 C   0  0
   51.2400  -25.9700    0.0000 C   0  0
   52.4300  -25.2700    0.0000 C   0  0
   53.6900  -25.9700    0.0000 C   0  0
   54.8800  -25.2700    0.0000 C   0  0
   56.0700  -25.9700    0.0000 C   0  0
   57.3300  -25.2700    0.0000 C   0  0
   36.6800  -27.3700    0.0000 O   0  0
   40.3200  -23.8700    0.0000 O   0  0
   56.0700  -27.3700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  5  8  1  6
  3  9  1  6
  2 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 16 19  1  0
  6 20  1  1
 20 21  1  0
 21 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 42  2  0
 27 43  2  0
 40 44  1  0
M  END
> <Source_Id>
C15754

> <Synonyms>
Septacidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Septacidin

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1C(O)CO

> <MMDid>
11427

> <Molecular_Formula>
C30H51N7O7

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.384998

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
   17.5000  -16.2400    0.0000 C   0  0
   17.5000  -17.6400    0.0000 C   0  0
   19.9249  -17.6400    0.0000 C   0  0
   19.9249  -16.2400    0.0000 C   0  0
   18.7124  -15.5400    0.0000 C   0  0
   19.9249  -20.4400    0.0000 C   0  0
   21.1373  -19.7400    0.0000 C   0  0
   21.1373  -18.3400    0.0000 C   0  0
   16.2876  -18.3400    0.0000 C   0  0
   16.2876  -19.7400    0.0000 C   0  0
   17.5000  -20.4400    0.0000 O   0  0
   17.5000  -21.8400    0.0000 C   0  0
   18.7124  -22.5400    0.0000 C   0  0
   19.9249  -21.8400    0.0000 C   0  0
   16.2876  -22.5400    0.0000 O   0  0
   15.0921  -20.4304    0.0000 C   0  0
   13.9047  -19.7449    0.0000 C   0  0
   14.9353  -18.7023    0.0000 O   0  0
   18.7124  -14.1402    0.0000 O   0  0
   21.1560  -15.5290    0.0000 C   0  0
   22.3518  -17.6388    0.0000 C   0  0
   22.3518  -20.4412    0.0000 O   0  0
   23.5483  -19.7502    0.0000 C   0  0
   18.7314  -19.7507    0.0000 C   0  0
   21.1560  -22.5510    0.0000 O   0  0
   18.7124  -23.9398    0.0000 C   0  0
   24.7351  -20.4354    0.0000 C   0  0
   25.9475  -19.7353    0.0000 C   0  0
   25.9475  -18.3353    0.0000 C   0  0
   24.7606  -17.6502    0.0000 C   0  0
   23.5482  -18.3502    0.0000 O   0  0
   24.7605  -16.2401    0.0000 C   0  0
   24.7352  -21.8398    0.0000 O   0  0
   27.1788  -20.4463    0.0000 N   0  0
   28.3798  -19.7528    0.0000 C   0  0
   27.1787  -21.8399    0.0000 C   0  0
   15.9252  -16.9877    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 12 15  2  0
 10 16  1  0
 16 17  1  0
  9 18  1  0
  5 19  2  0
  4 20  1  0
  8 21  1  0
  7 22  1  0
 22 23  1  0
  6 24  1  0
 14 25  2  0
 13 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 31  1  0
 30 32  1  0
 27 33  1  0
 28 34  1  0
 34 35  1  0
 34 36  1  0
  9 37  1  0
M  END
> <Source_Id>
C15755

> <Synonyms>
Dihydropicromycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydropicromycin

> <Canonical_Smiles>
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)CCC1(C)O

> <MMDid>
11428

> <Molecular_Formula>
C28H49NO8

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.345819

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
   10.6400  -16.5900    0.0000 C   0  0
   10.6400  -17.9900    0.0000 C   0  0
   11.8524  -18.6900    0.0000 C   0  0
   13.0649  -16.5900    0.0000 C   0  0
   11.8524  -15.8900    0.0000 C   0  0
   15.4897  -17.9900    0.0000 C   0  0
   15.4897  -16.5900    0.0000 C   0  0
   14.2773  -15.8900    0.0000 C   0  0
   17.9146  -17.9900    0.0000 C   0  0
   17.9146  -16.5900    0.0000 C   0  0
   16.7022  -15.8900    0.0000 C   0  0
   20.3395  -16.5900    0.0000 O   0  0
   19.1270  -15.8900    0.0000 C   0  0
   22.7644  -17.9900    0.0000 N   0  0
   22.7644  -16.5900    0.0000 C   0  0
   21.5519  -15.8900    0.0000 C   0  0
   22.7644  -20.7900    0.0000 C   0  0
   23.9768  -20.0900    0.0000 C   0  0
   23.9768  -18.6900    0.0000 C   0  0
   20.3395  -22.1900    0.0000 C   0  0
   21.5519  -22.8900    0.0000 C   0  0
   22.7644  -22.1900    0.0000 C   0  0
   11.8524  -20.0900    0.0000 C   0  0
   13.0649  -20.7900    0.0000 C   0  0
   13.0649  -22.1900    0.0000 C   0  0
   14.2773  -22.8900    0.0000 C   0  0
   15.4897  -22.1900    0.0000 C   0  0
   16.7022  -22.8900    0.0000 C   0  0
   17.9146  -22.1900    0.0000 C   0  0
   17.9146  -20.7900    0.0000 C   0  0
   19.1270  -22.8900    0.0000 C   0  0
   19.1270  -20.0900    0.0000 O   0  0
   25.2139  -20.8046    0.0000 O   0  0
   23.9660  -22.8838    0.0000 O   0  0
   21.5519  -24.2900    0.0000 O   0  0
   11.8714  -22.8793    0.0000 C   0  0
   10.6850  -22.1944    0.0000 C   0  0
    9.4276  -18.6900    0.0000 O   0  0
   19.1270  -14.4901    0.0000 O   0  0
   21.5519  -14.4900    0.0000 C   0  0
   22.7704  -13.7865    0.0000 C   0  0
   22.7704  -12.3901    0.0000 C   0  0
   23.9660  -15.8962    0.0000 O   0  0
   19.1270  -18.6900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 20  1  0
 30 32  1  0
 18 33  1  0
 22 34  1  0
 21 35  1  0
 25 36  1  0
 36 37  1  0
  2 38  2  0
 13 39  2  0
 16 40  1  0
 40 41  1  0
 41 42  1  0
 15 43  2  0
 32 44  1  0
M  END
> <Source_Id>
C15756

> <Synonyms>
Antibiotic TA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Antibiotic TA

> <Canonical_Smiles>
CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\C=C\C=C(/COC)\CCC(O)C(O)CC(O)CNC1=O

> <MMDid>
11429

> <Molecular_Formula>
C35H61NO8

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.439719

$$$$

  SciTegic01210910592D

 46 46  0  0  1  0            999 V2000
   44.6769  -25.0555    0.0000 C   0  0  1  0  0  0
   44.6769  -26.4517    0.0000 C   0  0
   43.3505  -26.9404    0.0000 O   0  0
   43.4901  -28.3365    0.0000 C   0  0  1  0  0  0
   42.2336  -28.9648    0.0000 C   0  0
   41.1166  -28.0573    0.0000 N   0  0
   39.9997  -28.8950    0.0000 C   0  0  2  0  0  0
   38.7431  -28.2667    0.0000 C   0  0
   38.8827  -26.8705    0.0000 O   0  0
   37.5563  -26.3819    0.0000 C   0  0  1  0  0  0
   37.5563  -24.9857    0.0000 C   0  0
   38.8827  -24.4970    0.0000 N   0  0
   38.7431  -23.1008    0.0000 C   0  0  2  0  0  0
   39.9997  -22.4725    0.0000 C   0  0
   41.1166  -23.3801    0.0000 O   0  0
   42.2336  -22.5424    0.0000 C   0  0  1  0  0  0
   43.4901  -23.1706    0.0000 C   0  0
   43.3505  -24.5668    0.0000 N   0  0
   40.0695  -25.2649    0.0000 C   0  0
   42.1638  -25.2649    0.0000 C   0  0
   41.1166  -26.6611    0.0000 C   0  0
   44.7129  -22.4967    0.0000 O   0  0
   42.1082  -21.1519    0.0000 C   0  0
   41.0374  -20.4887    0.0000 C   0  0
   43.2428  -20.3527    0.0000 C   0  0
   37.5203  -22.4269    0.0000 C   0  0
   36.3119  -23.1575    0.0000 C   0  0
   37.4925  -21.0065    0.0000 C   0  0
   36.4111  -24.1871    0.0000 O   0  0
   36.4111  -27.1805    0.0000 C   0  0
   35.1590  -26.5932    0.0000 C   0  0
   36.5281  -28.5432    0.0000 C   0  0
   37.5203  -28.9407    0.0000 O   0  0
   40.1250  -30.2855    0.0000 C   0  0
   41.3360  -30.8787    0.0000 C   0  0
   38.9904  -31.0846    0.0000 C   0  0
   42.0812  -30.3526    0.0000 O   0  0
   44.7129  -29.0105    0.0000 C   0  0
   45.9213  -28.2799    0.0000 C   0  0
   44.7407  -30.4308    0.0000 C   0  0
   45.8222  -27.2503    0.0000 O   0  0
   45.8222  -24.2569    0.0000 C   0  0
   47.0743  -24.8442    0.0000 C   0  0
   48.2027  -24.0576    0.0000 C   0  0
   47.1929  -26.2350    0.0000 C   0  0
   40.1523  -21.0819    0.0000 O   0  0
 13 14  1  0
 14 15  1  0
 11 12  1  0
 16 17  1  0
 17 18  1  0
 15 16  1  0
  1 18  1  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  8  1  0
 12 13  1  0
 12 19  1  0
 18 20  1  0
  6 21  1  0
 17 22  2  0
 16 23  1  6
 23 24  1  0
 23 25  1  0
 13 26  1  1
 26 27  1  0
 26 28  1  0
 11 29  2  0
 10 30  1  6
 30 31  1  0
 30 32  1  0
  8 33  2  0
  7 34  1  1
 34 35  1  0
 34 36  1  0
  5 37  2  0
  4 38  1  6
 38 39  1  0
 38 40  1  0
  2 41  2  0
  1 42  1  1
 42 43  1  0
 43 44  1  0
 43 45  1  0
 14 46  2  0
M  END
> <Source_Id>
C15757

> <Synonyms>
Enniatin B4
 Enniatin D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Enniatin B4

> <Canonical_Smiles>
CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C

> <MMDid>
11430

> <Molecular_Formula>
C34H59N3O9

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.425132

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
   28.6300  -20.5800    0.0000 C   0  0  2  0  0  0
   28.6300  -21.9800    0.0000 C   0  0  2  0  0  0
   29.8200  -22.6800    0.0000 O   0  0
   31.0800  -21.9800    0.0000 C   0  0
   31.0800  -20.5800    0.0000 C   0  0  2  0  0  0
   29.8200  -19.8800    0.0000 C   0  0
   32.2700  -19.8800    0.0000 C   0  0  1  0  0  0
   29.8200  -24.0800    0.0000 C   0  0
   31.0800  -24.7800    0.0000 C   0  0
   32.2700  -24.0800    0.0000 C   0  0
   27.4400  -22.6800    0.0000 C   0  0
   27.4400  -24.0800    0.0000 C   0  0  1  0  0  0
   28.6300  -24.7800    0.0000 C   0  0
   33.4600  -24.7800    0.0000 C   0  0
   34.7200  -24.0800    0.0000 C   0  0  1  0  0  0
   34.7200  -22.6800    0.0000 C   0  0
   35.6300  -21.6300    0.0000 C   0  0
   34.9300  -20.4400    0.0000 C   0  0
   33.5300  -20.7200    0.0000 C   0  0
   32.2700  -18.4800    0.0000 N   0  0
   31.0972  -26.1799    0.0000 C   0  0
   32.2866  -22.6900    0.0000 O   0  0
   27.4147  -19.8849    0.0000 C   0  0
   30.9400  -19.1800    0.0000 C   0  0
   26.2247  -24.7751    0.0000 O   0  0
   35.9266  -24.7900    0.0000 O   0  0
   29.8028  -18.4801    0.0000 O   0  0
   33.4824  -17.7800    0.0000 C   0  0
   33.4824  -16.3800    0.0000 C   0  0
   34.6779  -15.6896    0.0000 C   0  0
   32.2533  -15.6702    0.0000 O   0  0
   34.6779  -18.4704    0.0000 O   0  0
   35.5019  -19.1622    0.0000 C   0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  2  0
 17 16  2  0
  7 19  1  0
  7 20  1  6
  9 21  1  0
  4 22  2  0
  1 23  1  1
  5 24  1  1
 12 25  1  1
 15 26  1  1
  6 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  2  0
 18 33  1  0
M  END
> <Source_Id>
C15758

> <Synonyms>
Lankacidin C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lankacidin C

> <Canonical_Smiles>
C[C@@H]1[C@H]2C[C@H](O)\C=C\C(=C\C[C@H](O)\C=C\C(=C\[C@@H](NC(=O)C(=O)C)[C@](C)(C(=O)O2)C1=O)\C)\C

> <MMDid>
11431

> <Molecular_Formula>
C25H33NO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.225704

$$$$

  SciTegic01210910592D

 54 61  0  0  0  0            999 V2000
   15.4000  -21.7000    0.0000 C   0  0
   15.4000  -23.1000    0.0000 C   0  0
   16.6124  -23.8000    0.0000 C   0  0
   17.8249  -23.1000    0.0000 C   0  0
   17.8249  -21.7000    0.0000 C   0  0
   16.6124  -21.0000    0.0000 C   0  0
   19.0373  -23.8000    0.0000 C   0  0
   20.2497  -23.1000    0.0000 C   0  0
   20.2497  -21.7000    0.0000 C   0  0
   19.0373  -21.0000    0.0000 C   0  0
   21.4622  -23.8000    0.0000 C   0  0
   22.6746  -23.1000    0.0000 C   0  0
   22.6746  -21.7000    0.0000 C   0  0
   21.4622  -21.0000    0.0000 C   0  0
   23.8870  -21.0000    0.0000 C   0  0
   23.8870  -19.6000    0.0000 C   0  0
   22.6746  -18.9000    0.0000 C   0  0
   21.4622  -19.6000    0.0000 O   0  0
   16.6124  -25.1998    0.0000 C   0  0
   14.1876  -21.0000    0.0000 C   0  0
   14.1876  -19.6002    0.0000 O   0  0
   12.9751  -18.9002    0.0000 C   0  0
   11.7627  -19.6002    0.0000 C   0  0
   11.7627  -21.0000    0.0000 C   0  0
   12.9751  -21.7000    0.0000 C   0  0
   15.3832  -25.9097    0.0000 C   0  0
   15.3834  -27.3097    0.0000 C   0  0
   16.5959  -28.0096    0.0000 C   0  0
   17.8251  -27.2997    0.0000 C   0  0
   17.8249  -25.8997    0.0000 O   0  0
   22.6746  -17.5000    0.0000 C   0  0
   23.3746  -16.2876    0.0000 O   0  0
   21.9746  -16.2876    0.0000 C   0  0
   20.7759  -15.5957    0.0000 C   0  0
   19.3759  -15.5957    0.0000 C   0  0
   20.0759  -14.3833    0.0000 O   0  0
   18.1680  -16.2932    0.0000 C   0  0
   23.8870  -18.2000    0.0000 C   0  0
   25.0866  -21.6927    0.0000 O   0  0
   23.8911  -23.8023    0.0000 C   0  0
   19.0373  -25.2000    0.0000 O   0  0
   19.0373  -19.6000    0.0000 O   0  0
   16.6124  -19.6002    0.0000 O   0  0
   19.0563  -28.0106    0.0000 C   0  0
   16.5960  -29.4000    0.0000 O   0  0
   14.1877  -28.0002    0.0000 N   0  0
   12.9919  -27.3098    0.0000 C   0  0
   14.1878  -29.3998    0.0000 C   0  0
   12.9751  -17.5002    0.0000 C   0  0
   10.5482  -18.8990    0.0000 O   0  0
   11.4003  -22.3523    0.0000 N   0  0
   10.4104  -20.6376    0.0000 C   0  0
   10.0627  -22.7105    0.0000 C   0  0
   12.3839  -23.3358    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
  3 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 19 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  1  0
 33 32  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 35  1  0
 35 37  1  0
 31 38  1  0
 15 39  2  0
 12 40  1  0
  7 41  2  0
 10 42  2  0
  6 43  1  0
 29 44  1  0
 28 45  1  0
 27 46  1  0
 46 47  1  0
 46 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 51 53  1  0
 51 54  1  0
M  END
> <Source_Id>
C15759

> <Synonyms>
Hedamycin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hedamycin

> <Canonical_Smiles>
CC1OC(CC(C1O)N(C)C)c2cc(C3CC(C)(C(O)C(C)O3)N(C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)C7(C)OC7C8OC8C

> <MMDid>
11432

> <Molecular_Formula>
C41H50N2O11

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.341463

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   33.8800  -21.1400    0.0000 C   0  0  2  0  0  0
   33.8800  -22.5400    0.0000 O   0  0
   35.0924  -23.2400    0.0000 C   0  0  1  0  0  0
   36.3049  -22.5400    0.0000 C   0  0  1  0  0  0
   36.3049  -21.1400    0.0000 C   0  0
   35.0924  -20.4400    0.0000 C   0  0
   32.6676  -20.4400    0.0000 C   0  0  1  0  0  0
   31.4551  -21.1400    0.0000 C   0  0
   30.2427  -20.4400    0.0000 N   0  0
   29.0303  -21.1400    0.0000 C   0  0  2  0  0  0
   27.8178  -20.4400    0.0000 C   0  0  1  0  0  0
   27.8178  -19.0403    0.0000 O   0  0
   26.6054  -18.3403    0.0000 C   0  0  1  0  0  0
   25.3929  -19.0403    0.0000 C   0  0
   25.3930  -20.4400    0.0000 C   0  0  1  0  0  0
   26.6054  -21.1400    0.0000 C   0  0
   37.5360  -23.2510    0.0000 C   0  0
   35.0924  -24.6398    0.0000 C   0  0
   32.6676  -19.0402    0.0000 O   0  0
   29.0303  -22.5399    0.0000 O   0  0
   31.4551  -22.5398    0.0000 O   0  0
   37.5360  -20.4290    0.0000 C   0  0
   33.8800  -19.7400    0.0000 O   0  0
   35.0924  -19.0400    0.0000 C   0  0
   30.2575  -23.2485    0.0000 C   0  0
   24.1934  -21.1327    0.0000 O   0  0
   25.0306  -17.7580    0.0000 C   0  0
   24.0406  -19.4026    0.0000 C   0  0
   26.6054  -16.9400    0.0000 C   0  0
   25.3889  -16.2377    0.0000 C   0  0  2  0  0  0
   24.1914  -16.9292    0.0000 O   0  0
   25.3889  -14.8402    0.0000 C   0  0
   24.1923  -14.1492    0.0000 O   0  0
   23.0051  -16.2443    0.0000 C   0  0
   24.1923  -12.7492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
  4 17  1  1
  3 18  1  1
  7 19  1  1
 10 20  1  1
  8 21  2  0
  5 22  2  0
  1 23  1  6
 23 24  1  0
 20 25  1  0
 15 26  1  1
 14 27  1  0
 14 28  1  0
 13 29  1  1
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
M  END
> <Source_Id>
C15760

> <Synonyms>
Pederin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pederin

> <Canonical_Smiles>
COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]2(CC(=C)[C@@H](C)[C@@H](C)O2)OC)OC)OC

> <MMDid>
11433

> <Molecular_Formula>
C25H45NO9

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
503.309434

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
   32.6200  -17.3600    0.0000 C   0  0
   32.6200  -18.7600    0.0000 O   0  0
   35.0449  -17.3600    0.0000 C   0  0
   33.8324  -16.6600    0.0000 C   0  0
   36.2573  -19.4600    0.0000 C   0  0
   37.4697  -17.3600    0.0000 C   0  0
   36.2573  -16.6600    0.0000 C   0  0
   38.6822  -19.4600    0.0000 C   0  0  2  0  0  0
   39.8946  -18.7600    0.0000 C   0  0  1  0  0  0
   39.8946  -17.3600    0.0000 C   0  0  1  0  0  0
   38.6822  -16.6600    0.0000 C   0  0  2  0  0  0
   31.4076  -19.4600    0.0000 C   0  0
   31.4076  -20.8600    0.0000 C   0  0  2  0  0  0
   32.6200  -21.5600    0.0000 C   0  0
   33.8324  -20.8600    0.0000 C   0  0
   35.0449  -21.5600    0.0000 C   0  0
   36.2573  -20.8600    0.0000 C   0  0
   37.4697  -21.5600    0.0000 C   0  0
   38.6822  -20.8600    0.0000 C   0  0  1  0  0  0
   36.2573  -15.2600    0.0000 C   0  0
   33.8324  -15.2602    0.0000 O   0  0
   32.6032  -14.5504    0.0000 C   0  0
   31.4076  -16.6600    0.0000 O   0  0
   37.4908  -18.7719    0.0000 O   0  0
   39.9153  -21.5722    0.0000 C   0  0
   30.2121  -21.5504    0.0000 O   0  0
   41.1111  -19.4623    0.0000 C   0  0
   41.1111  -16.6577    0.0000 O   0  0
   38.6822  -15.2603    0.0000 C   0  0
   42.3086  -18.7708    0.0000 C   0  0
   30.2121  -18.7696    0.0000 C   0  0  2  0  0  0
   29.0247  -19.4551    0.0000 C   0  0  2  0  0  0
   27.8335  -18.7671    0.0000 C   0  0  1  0  0  0
   30.2121  -22.9504    0.0000 C   0  0
   30.1420  -17.3603    0.0000 C   0  0
   29.0245  -20.8598    0.0000 O   0  0
   26.6440  -19.4538    0.0000 C   0  0  2  0  0  0
   25.4539  -18.7665    0.0000 O   0  0
   24.2413  -19.4663    0.0000 C   0  0  1  0  0  0
   24.2411  -20.8663    0.0000 C   0  0  2  0  0  0
   25.4313  -21.5537    0.0000 C   0  0  1  0  0  0
   26.6438  -20.8538    0.0000 C   0  0
   27.8335  -17.3671    0.0000 C   0  0
   26.6440  -18.0538    0.0000 O   0  0
   23.0103  -18.7553    0.0000 C   0  0
   21.8106  -19.4478    0.0000 C   0  0
   20.6256  -18.7634    0.0000 C   0  0
   23.0157  -21.5738    0.0000 C   0  0
   25.4312  -22.9598    0.0000 O   0  0
   24.2029  -23.6691    0.0000 C   0  0  2  0  0  0
   22.9995  -22.9742    0.0000 O   0  0
   21.7870  -23.6742    0.0000 C   0  0  1  0  0  0
   21.7869  -25.0742    0.0000 C   0  0  2  0  0  0
   22.9903  -25.7690    0.0000 C   0  0  1  0  0  0
   24.2028  -25.0691    0.0000 C   0  0
   20.5557  -22.9633    0.0000 C   0  0
   22.9900  -27.1597    0.0000 O   0  0
   20.5681  -25.7779    0.0000 O   0  0
   19.3570  -25.0787    0.0000 C   0  0
   18.1774  -25.7597    0.0000 N   0  0
   19.3565  -23.6604    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  4  1  0
  6  7  2  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19  8  1  0
  7 20  1  0
  4 21  1  0
 21 22  1  0
  1 23  2  0
  8 24  1  6
 19 25  1  6
 13 26  1  6
  9 27  1  1
 10 28  1  1
 11 29  1  1
 27 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 26 34  1  0
 31 35  1  6
 32 36  1  1
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 37 42  1  0
 33 43  1  1
 37 44  1  6
 39 45  1  1
 45 46  2  0
 46 47  1  0
 40 48  1  6
 41 49  1  1
 50 49  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 50 55  1  0
 52 56  1  1
 54 57  1  1
 53 58  1  6
 58 59  1  0
 59 60  1  0
 59 61  2  0
M  END
> <Source_Id>
C15761

> <Synonyms>
Concanamycin A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Concanamycin A

> <Canonical_Smiles>
CC[C@H]1[C@@H](O)[C@H](C)C\C(=C\C=C\[C@H](OC)C(OC(=O)\C(=C\C(=C\[C@@H](C)[C@H]1O)\C)\OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O[C@H]3C[C@@H](O)[C@H](OC(=O)N)[C@@H](C)O3)[C@H](C)[C@H](O2)\C=C\C)\C

> <MMDid>
11434

> <Molecular_Formula>
C46H75NO14

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.518759

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
   29.5717  -27.8064    0.0000 O   0  0
   29.5717  -29.2079    0.0000 C   0  0
   30.7854  -29.9086    0.0000 O   0  0
   31.9992  -29.2079    0.0000 C   0  0  1  0  0  0
   31.9992  -27.8064    0.0000 C   0  0  1  0  0  0
   30.7854  -27.1056    0.0000 C   0  0  1  0  0  0
   33.2129  -29.9086    0.0000 C   0  0  2  0  0  0
   34.4267  -29.2079    0.0000 C   0  0
   34.4267  -27.8064    0.0000 C   0  0  2  0  0  0
   33.2129  -27.1056    0.0000 O   0  0
   35.6207  -27.1056    0.0000 C   0  0
   36.8345  -27.8064    0.0000 C   0  0  1  0  0  0
   38.0482  -27.1056    0.0000 C   0  0
   39.2619  -27.8064    0.0000 C   0  0
   40.4757  -27.1056    0.0000 C   0  0
   41.6894  -27.8064    0.0000 C   0  0
   42.9031  -27.1056    0.0000 C   0  0
   44.1169  -27.8064    0.0000 C   0  0
   45.3306  -27.1056    0.0000 C   0  0
   46.5444  -27.8064    0.0000 C   0  0
   47.7582  -27.1056    0.0000 C   0  0
   48.9719  -27.8064    0.0000 C   0  0
   50.1857  -27.1056    0.0000 N   0  0
   51.3994  -27.8064    0.0000 C   0  0
   52.6131  -27.1056    0.0000 C   0  0
   36.8345  -29.2077    0.0000 O   0  0
   48.9719  -29.2079    0.0000 O   0  0
   51.3994  -29.2075    0.0000 C   0  0
   50.1602  -29.9233    0.0000 O   0  0
   52.5875  -29.8936    0.0000 O   0  0
   53.8369  -27.8123    0.0000 C   0  0
   55.0388  -27.1182    0.0000 C   0  0
   56.2249  -27.8029    0.0000 N   0  0
   57.4188  -27.1135    0.0000 C   0  0
   58.6088  -27.8005    0.0000 N   0  0
   57.4188  -25.7044    0.0000 N   0  0
   30.7854  -25.7041    0.0000 N   0  0
   29.5550  -24.9935    0.0000 C   0  0
   29.5550  -23.5920    0.0000 C   0  0  1  0  0  0
   28.3497  -25.6895    0.0000 O   0  0
   30.7769  -22.8864    0.0000 O   0  0
   28.3580  -22.9011    0.0000 C   0  0  2  0  0  0
   28.3579  -21.4997    0.0000 O   0  0
   27.1442  -20.7990    0.0000 C   0  0  1  0  0  0
   25.9304  -21.4998    0.0000 C   0  0  1  0  0  0
   25.9305  -22.9012    0.0000 C   0  0
   27.1443  -23.6018    0.0000 C   0  0
   29.5717  -22.2003    0.0000 O   0  0
   29.5675  -20.7988    0.0000 C   0  0
   27.1441  -19.3975    0.0000 C   0  0
   24.7146  -20.7979    0.0000 C   0  0
   24.7148  -23.6031    0.0000 C   0  0
   34.7895  -30.5616    0.0000 C   0  0
   33.2129  -31.3101    0.0000 O   0  0
   34.4288  -32.0121    0.0000 C   0  0
   35.7804  -28.8452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  1  1  6
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  1
  9 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12 26  1  1
 22 27  2  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  6 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  6
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 42 48  1  6
 48 49  1  0
 44 50  1  1
 45 51  1  1
 46 52  2  0
  8 53  1  0
  7 54  1  6
 54 55  1  0
  8 56  1  0
M  END
> <Source_Id>
C15762

> <Synonyms>
Onnamide A
 Onnamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Onnamide A

> <Canonical_Smiles>
CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(=O)NC(CCCNC(=N)N)C(=O)O)C1(C)C

> <MMDid>
11435

> <Molecular_Formula>
C39H63N5O12

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.447325

$$$$

  SciTegic01210910592D

 78 85  0  0  0  0            999 V2000
   21.3500  -23.3800    0.0000 N   0  0
   21.3500  -21.9800    0.0000 C   0  0
   23.8000  -23.3800    0.0000 C   0  0
   22.5400  -24.0800    0.0000 C   0  0
   26.1800  -23.3800    0.0000 C   0  0
   24.9900  -24.0800    0.0000 N   0  0
   28.6300  -23.3800    0.0000 N   0  0
   27.4400  -24.0800    0.0000 C   0  0
   31.0800  -21.9800    0.0000 O   0  0
   31.0800  -23.3800    0.0000 C   0  0
   29.8200  -24.0800    0.0000 C   0  0
   20.1600  -21.2800    0.0000 C   0  0
   20.1600  -19.8800    0.0000 C   0  0
   21.3500  -19.1800    0.0000 O   0  0
   31.0800  -19.1800    0.0000 C   0  0
   32.2700  -19.8800    0.0000 C   0  0
   32.2700  -21.2800    0.0000 C   0  0
   21.3500  -17.7800    0.0000 C   0  0
   22.5400  -17.0800    0.0000 C   0  0
   23.8000  -17.7800    0.0000 N   0  0
   24.9900  -17.0800    0.0000 C   0  0
   26.1800  -17.7800    0.0000 C   0  0
   27.4400  -17.0800    0.0000 N   0  0
   28.6300  -17.7800    0.0000 C   0  0
   29.8200  -17.0800    0.0000 C   0  0
   31.0800  -17.7800    0.0000 N   0  0
   29.8900  -19.8800    0.0000 O   0  0
   29.8200  -15.6800    0.0000 C   0  0
   28.6300  -19.1800    0.0000 O   0  0
   27.4400  -15.6800    0.0000 C   0  0
   26.1800  -19.1800    0.0000 C   0  0
   24.9900  -19.8800    0.0000 S   0  0
   24.9900  -21.2800    0.0000 S   0  0
   26.1800  -21.9800    0.0000 C   0  0
   24.9900  -15.6800    0.0000 O   0  0
   23.8000  -19.1800    0.0000 C   0  0
   20.1600  -17.0800    0.0000 O   0  0
   18.9700  -21.9800    0.0000 N   0  0
   17.7800  -21.2800    0.0000 C   0  0
   16.5900  -21.9800    0.0000 C   0  0
   17.7800  -19.8800    0.0000 O   0  0
   22.5400  -21.2800    0.0000 O   0  0
   22.5400  -25.4800    0.0000 C   0  0
   23.8000  -21.9800    0.0000 O   0  0
   24.9900  -25.4800    0.0000 C   0  0
   27.4400  -25.4800    0.0000 O   0  0
   28.6300  -21.9800    0.0000 C   0  0
   32.2700  -24.0800    0.0000 O   0  0
   33.4600  -19.1800    0.0000 N   0  0
   34.6500  -19.8800    0.0000 C   0  0
   35.8400  -19.1800    0.0000 C   0  0
   34.6500  -21.2800    0.0000 O   0  0
   16.5900  -23.3800    0.0000 C   0  0
   15.3300  -24.0800    0.0000 C   0  0
   14.1400  -23.3800    0.0000 C   0  0
   14.1400  -21.9800    0.0000 C   0  0
   15.3300  -21.2800    0.0000 N   0  0
   12.9500  -24.0800    0.0000 C   0  0
   11.6900  -23.3800    0.0000 C   0  0
   11.6900  -21.9800    0.0000 C   0  0
   12.9500  -21.2800    0.0000 C   0  0
   17.7800  -24.0800    0.0000 O   0  0
   35.8400  -17.7800    0.0000 C   0  0
   37.1000  -17.0800    0.0000 C   0  0
   38.2900  -17.7800    0.0000 C   0  0
   38.2900  -19.1800    0.0000 C   0  0
   37.1000  -19.8800    0.0000 N   0  0
   39.4800  -17.0800    0.0000 C   0  0
   40.7400  -17.7800    0.0000 C   0  0
   40.7400  -19.1800    0.0000 C   0  0
   39.4800  -19.8800    0.0000 C   0  0
   34.6500  -17.0800    0.0000 O   0  0
   30.5200  -25.2700    0.0000 C   0  0
   29.1200  -25.2700    0.0000 C   0  0
   28.1400  -26.2500    0.0000 C   0  0
   21.8400  -15.8900    0.0000 C   0  0
   23.2400  -15.8900    0.0000 C   0  0
   24.2200  -14.9100    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  1  4  1  0
  5  6  1  0
  3  6  1  0
  7  8  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
  9 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 15  1  0
 15 27  2  0
 25 28  1  0
 24 29  2  0
 23 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  5 34  1  0
 21 35  2  0
 20 36  1  0
 18 37  2  0
 12 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
  2 42  2  0
  4 43  1  0
  3 44  2  0
  6 45  1  0
  8 46  2  0
  7 47  1  0
 10 48  2  0
 16 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 40 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 40 57  2  0
 55 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 56 61  1  0
 53 62  1  0
 51 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 51 67  2  0
 65 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 66 71  1  0
 63 72  1  0
 11 73  1  0
 11 74  1  0
 74 73  1  0
 74 75  1  0
 19 76  1  0
 19 77  1  0
 76 77  1  0
 77 78  1  0
M  END
> <Source_Id>
C15763

> <Synonyms>
SW 163C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
SW 163C

> <Canonical_Smiles>
CC1NC(=O)C(COC(=O)C2(CC2C)N(C)C(=O)C3CSSCC(N(C)C1=O)C(=O)N(C)C4(CC4C)C(=O)OCC(NC(=O)c5nc6ccccc6cc5O)C(=O)NC(C)C(=O)N3C)NC(=O)c7nc8ccccc8cc7O

> <MMDid>
11436

> <Molecular_Formula>
C52H60N10O14S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1112.373192

$$$$

  SciTegic01210910592D

 79 86  0  0  0  0            999 V2000
   19.9500  -23.1000    0.0000 C   0  0
   19.9500  -21.7000    0.0000 C   0  0
   21.1400  -21.0000    0.0000 O   0  0
   22.4000  -23.1000    0.0000 N   0  0
   21.1400  -23.8000    0.0000 C   0  0
   23.5900  -21.0000    0.0000 C   0  0
   24.7800  -23.1000    0.0000 C   0  0
   23.5900  -23.8000    0.0000 C   0  0
   27.2300  -23.1000    0.0000 C   0  0
   26.0400  -23.8000    0.0000 N   0  0
   29.6800  -23.1000    0.0000 N   0  0
   28.4200  -23.8000    0.0000 C   0  0
   32.0600  -21.7000    0.0000 O   0  0
   32.0600  -23.1000    0.0000 C   0  0
   30.8700  -23.8000    0.0000 C   0  0
   30.8700  -19.6000    0.0000 N   0  0
   32.0600  -18.9000    0.0000 C   0  0
   33.3200  -19.6000    0.0000 C   0  0
   33.3200  -21.0000    0.0000 C   0  0
   21.1400  -19.6000    0.0000 C   0  0
   22.4000  -18.9000    0.0000 C   0  0
   23.5900  -19.6000    0.0000 N   0  0
   24.7800  -18.9000    0.0000 C   0  0
   26.0400  -19.6000    0.0000 C   0  0
   27.2300  -18.9000    0.0000 N   0  0
   28.4200  -19.6000    0.0000 C   0  0
   29.6800  -18.9000    0.0000 C   0  0
   18.7600  -23.8000    0.0000 N   0  0
   17.5700  -23.1000    0.0000 C   0  0
   16.3800  -23.8000    0.0000 C   0  0
   17.5700  -21.7000    0.0000 O   0  0
   16.3800  -25.2000    0.0000 C   0  0
   15.1200  -25.9000    0.0000 C   0  0
   13.9300  -25.2000    0.0000 C   0  0
   13.9300  -23.8000    0.0000 C   0  0
   15.1200  -23.1000    0.0000 N   0  0
   12.7400  -25.9000    0.0000 C   0  0
   11.4800  -25.2000    0.0000 C   0  0
   11.4800  -23.8000    0.0000 C   0  0
   12.7400  -23.1000    0.0000 C   0  0
   34.5100  -18.9000    0.0000 N   0  0
   35.7000  -19.6000    0.0000 C   0  0
   35.7000  -21.0000    0.0000 O   0  0
   36.8900  -18.9000    0.0000 C   0  0
   36.8900  -17.5000    0.0000 C   0  0
   38.1500  -16.8000    0.0000 C   0  0
   39.3400  -17.5000    0.0000 C   0  0
   39.3400  -18.9000    0.0000 C   0  0
   38.1500  -19.6000    0.0000 N   0  0
   40.5300  -16.8000    0.0000 C   0  0
   41.7900  -17.5000    0.0000 C   0  0
   41.7900  -18.9000    0.0000 C   0  0
   40.5300  -19.6000    0.0000 C   0  0
   19.9500  -18.9000    0.0000 O   0  0
   21.7000  -17.7100    0.0000 C   0  0
   23.1000  -17.7100    0.0000 C   0  0
   24.7800  -17.5000    0.0000 O   0  0
   27.2300  -17.5000    0.0000 C   0  0
   28.4200  -21.0000    0.0000 O   0  0
   29.6800  -17.5000    0.0000 C   0  0
   32.0600  -17.5000    0.0000 O   0  0
   33.2500  -23.8000    0.0000 O   0  0
   31.5700  -24.9900    0.0000 C   0  0
   30.1700  -24.9900    0.0000 C   0  0
   29.6800  -21.7000    0.0000 C   0  0
   28.4200  -25.2000    0.0000 O   0  0
   26.0400  -25.2000    0.0000 C   0  0
   24.7800  -21.7000    0.0000 O   0  0
   23.5900  -25.2000    0.0000 C   0  0
   21.1400  -25.2000    0.0000 O   0  0
   25.3400  -20.7900    0.0000 C   0  0
   26.7400  -20.7900    0.0000 S   0  0
   17.5700  -25.9000    0.0000 O   0  0
   35.7000  -16.8000    0.0000 O   0  0
   27.4400  -22.0024    0.0000 C   0  0
   28.8400  -22.0024    0.0000 S   0  0
   29.2023  -20.6501    0.0000 C   0  0
   24.0899  -16.7201    0.0000 C   0  0
   29.1801  -25.9799    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  1  5  1  0
  7  8  1  0
  4  8  1  0
  9 10  1  0
  7 10  1  0
 11 12  1  0
  9 12  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 16  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 30 36  2  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 35 40  1  0
 18 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 44 49  2  0
 47 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 48 53  1  0
 20 54  2  0
 21 55  1  0
 21 56  1  0
 55 56  1  0
 23 57  2  0
 25 58  1  0
 26 59  2  0
 27 60  1  0
 17 61  2  0
 14 62  2  0
 15 63  1  0
 15 64  1  0
 64 63  1  0
 11 65  1  0
 12 66  2  0
 10 67  1  0
  7 68  2  0
  8 69  1  0
  5 70  2  0
 24 71  1  0
 71 72  1  0
 32 73  1  0
 45 74  1  0
 72 75  1  0
 75  9  1  0
 75 76  1  0
 76 77  1  0
 56 78  1  0
 64 79  1  0
M  END
> <Source_Id>
C15764

> <Synonyms>
UK 63598

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UK 63598

> <Canonical_Smiles>
CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C3(CC3C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C4(CC4C)N(C)C2=O)NC(=O)c5nc6ccccc6cc5O)NC(=O)c7nc8ccccc8cc7O

> <MMDid>
11437

> <Molecular_Formula>
C53H62N10O14S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1126.388842

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
   20.9300  -20.5800    0.0000 C   0  0  1  0  0  0
   20.9300  -21.9800    0.0000 C   0  0
   22.1424  -22.6800    0.0000 C   0  0
   23.3549  -21.9800    0.0000 C   0  0  2  0  0  0
   23.3549  -20.5800    0.0000 C   0  0  2  0  0  0
   22.1424  -19.8800    0.0000 C   0  0
   24.6864  -22.4126    0.0000 C   0  0
   25.5093  -21.2800    0.0000 C   0  0
   24.6864  -20.1474    0.0000 C   0  0
   25.1175  -18.8206    0.0000 O   0  0
   22.1424  -24.0798    0.0000 C   0  0
   20.9132  -24.7897    0.0000 O   0  0
   23.3380  -24.7702    0.0000 O   0  0
   19.7176  -19.8800    0.0000 C   0  0
   18.5221  -20.5704    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  1  6  1  0
  4  7  1  6
  7  8  1  0
  8  9  1  0
  5  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  0
 11 13  2  0
  1 14  1  6
 14 15  1  0
M  END
> <Source_Id>
C15765

> <Synonyms>
Coronafacic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Coronafacic acid

> <Canonical_Smiles>
CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)O

> <MMDid>
11438

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910592D

 60 61  0  0  0  0            999 V2000
   35.9100  -20.9300    0.0000 C   0  0
   35.9100  -22.3300    0.0000 C   0  0
   33.4600  -20.9300    0.0000 C   0  0
   34.7200  -20.2300    0.0000 C   0  0
   31.0800  -20.9300    0.0000 C   0  0
   32.2700  -20.2300    0.0000 C   0  0
   28.6300  -22.3300    0.0000 C   0  0
   28.6300  -20.9300    0.0000 C   0  0
   29.8200  -20.2300    0.0000 C   0  0
   37.1000  -23.0300    0.0000 C   0  0
   37.1000  -24.4300    0.0000 O   0  0
   38.3600  -25.1300    0.0000 C   0  0
   38.3600  -26.5300    0.0000 C   0  0
   37.1000  -27.2300    0.0000 C   0  0
   35.9100  -26.5300    0.0000 C   0  0
   38.3600  -22.3300    0.0000 C   0  0
   39.5500  -23.0300    0.0000 C   0  0
   39.5500  -24.4300    0.0000 C   0  0
   34.7200  -27.2300    0.0000 C   0  0
   33.4600  -26.5300    0.0000 C   0  0
   32.2700  -27.2300    0.0000 C   0  0
   31.0800  -26.5300    0.0000 C   0  0
   29.8200  -27.2300    0.0000 C   0  0
   28.6300  -26.5300    0.0000 C   0  0
   27.4400  -27.2300    0.0000 C   0  0
   26.1800  -26.5300    0.0000 C   0  0
   26.1800  -25.1300    0.0000 C   0  0
   27.4400  -24.4300    0.0000 O   0  0
   27.4400  -23.0300    0.0000 C   0  0
   24.9900  -24.4300    0.0000 C   0  0
   23.7300  -25.1300    0.0000 C   0  0
   22.5400  -24.4300    0.0000 C   0  0
   21.3500  -25.1300    0.0000 C   0  0
   20.0900  -24.4300    0.0000 C   0  0
   18.9000  -25.1300    0.0000 C   0  0
   17.7100  -24.4300    0.0000 C   0  0
   16.4500  -25.1300    0.0000 C   0  0
   15.2600  -24.4300    0.0000 C   0  0
   14.0700  -25.1300    0.0000 C   0  0
   12.8100  -24.4300    0.0000 C   0  0
   24.9900  -23.0300    0.0000 C   0  0
   22.5400  -23.0300    0.0000 C   0  0
   20.0900  -23.0300    0.0000 O   0  0
   18.9000  -26.5300    0.0000 O   0  0
   16.4500  -26.5300    0.0000 O   0  0
   15.2600  -23.0300    0.0000 C   0  0
   14.0700  -26.5300    0.0000 O   0  0
   11.6200  -25.1300    0.0000 C   0  0
   29.8200  -23.0300    0.0000 C   0  0
   26.2500  -22.3300    0.0000 O   0  0
   29.8200  -18.8300    0.0000 O   0  0
   31.0800  -22.3300    0.0000 O   0  0
   32.2700  -18.8300    0.0000 C   0  0
   34.7200  -18.8300    0.0000 C   0  0
   35.9100  -23.7300    0.0000 O   0  0
   38.3600  -20.9300    0.0000 C   0  0
   37.1000  -28.6300    0.0000 O   0  0
   35.9100  -25.1300    0.0000 C   0  0
   28.6300  -25.1300    0.0000 C   0  0
   27.4400  -28.6300    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  4  2  0
  5  6  1  0
  3  6  2  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 30 41  1  0
 32 42  1  0
 34 43  1  0
 35 44  1  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
  7 49  1  0
 29 50  2  0
  9 51  2  0
  5 52  1  0
  6 53  1  0
  4 54  1  0
 10 55  1  0
 16 56  1  0
 14 57  2  0
 15 58  1  0
 24 59  1  0
 25 60  1  0
M  END
> <Source_Id>
C15766

> <Synonyms>
Halstoctacosanolide A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Halstoctacosanolide A

> <Canonical_Smiles>
CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)\CC(C)C1CC(O)C(C)\C=C\C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(\C)/C=C(\C)/C(O)C(=O)\C=C(/C)\C(=O)O1)O2

> <MMDid>
11439

> <Molecular_Formula>
C48H76O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.53368

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   19.0628  -26.0036    0.0000 O   0  0
   20.3647  -26.7046    0.0000 C   0  0
   21.5665  -26.0036    0.0000 C   0  0  2  0  0  0
   20.3647  -28.1067    0.0000 O   0  0
   22.7683  -26.7046    0.0000 C   0  0
   21.5665  -24.6015    0.0000 N   0  0
   23.9701  -26.0036    0.0000 C   0  0
   25.1719  -26.7046    0.0000 C   0  0
   26.3736  -26.0036    0.0000 N   0  0
   25.1719  -28.1067    0.0000 O   0  0
   27.5754  -26.7046    0.0000 C   0  0
   28.7772  -26.0036    0.0000 C   0  0
   29.9790  -26.7046    0.0000 C   0  0
   31.1808  -26.0036    0.0000 C   0  0
   32.3825  -26.7046    0.0000 O   0  0
   31.1808  -24.6015    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  1
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Source_Id>
C15767

> <Synonyms>
gamma-Glutamyl-gamma-aminobutyrate
 4-(Glutamylamino)butanoate
 gamma-Glutamyl-GABA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-Glutamyl-gamma-aminobutyrate

> <Canonical_Smiles>
N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O

> <MMDid>
11440

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   21.7835  -21.2379    0.0000 C   0  0
   21.7894  -19.8446    0.0000 C   0  0
   22.9845  -21.9375    0.0000 N   0  0
   20.5827  -21.9316    0.0000 C   0  0
   22.9961  -19.1451    0.0000 O   0  0
   20.5827  -19.1393    0.0000 C   0  0
   24.1912  -21.2496    0.0000 C   0  0
   22.9669  -23.3248    0.0000 O   0  0
   19.3701  -21.2379    0.0000 C   0  0
   24.1969  -19.8505    0.0000 C   0  0  1  0  0  0
   19.3701  -19.8446    0.0000 C   0  0
   25.3862  -21.9375    0.0000 O   0  0
   25.4096  -19.1510    0.0000 O   0  0
   18.1576  -19.1393    0.0000 O   0  0
   26.6104  -18.4514    0.0000 C   0  0  2  0  0  0
   16.9393  -19.8272    0.0000 C   0  0
   27.8054  -19.1393    0.0000 O   0  0
   26.6104  -17.0640    0.0000 C   0  0  1  0  0  0
   29.0121  -18.4514    0.0000 C   0  0  1  0  0  0
   27.8111  -16.3702    0.0000 C   0  0  2  0  0  0
   25.4096  -16.3644    0.0000 O   0  0
   29.0121  -17.0697    0.0000 C   0  0  2  0  0  0
   30.2129  -19.1451    0.0000 C   0  0
   27.8111  -14.9829    0.0000 O   0  0
   30.2129  -16.3702    0.0000 O   0  0
   31.6062  -18.2824    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
 10 13  1  6
 11 14  1  0
 15 13  1  1
 14 16  1  0
 15 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  6
 19 22  1  0
 19 23  1  1
 20 24  1  1
 22 25  1  6
 23 26  1  0
  7 10  1  0
  9 11  1  0
 20 22  1  0
M  END
> <Source_Id>
C15768

> <Synonyms>
(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4- benzoxazin-3(4H)-one
 DIMBOA glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4- benzoxazin-3(4H)-one

> <Canonical_Smiles>
COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1

> <MMDid>
11441

> <Molecular_Formula>
C15H19NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.100899

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   20.5800  -25.6200    0.0000 C   0  0
   20.5800  -27.0200    0.0000 C   0  0
   21.7924  -27.7200    0.0000 N   0  0
   23.0049  -27.0200    0.0000 C   0  0
   23.0049  -25.6200    0.0000 C   0  0
   21.7924  -24.9200    0.0000 O   0  0
   19.3676  -24.9200    0.0000 C   0  0
   18.1551  -25.6200    0.0000 C   0  0
   18.1551  -27.0200    0.0000 C   0  0
   19.3676  -27.7200    0.0000 C   0  0
   24.2360  -27.7310    0.0000 O   0  0
   24.2360  -24.9090    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  4 11  2  0
  5 12  1  0
M  END
> <Source_Id>
C15769
CPD-6364

> <Synonyms>
HBOA
 2-Hydroxy-1,4-benzoxazin-3-one
HBOA

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
HBOA

> <Canonical_Smiles>
OC1Oc2ccccc2NC1=O

> <MMDid>
11442

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   23.6810  -18.4190    0.0000 C   0  0
   23.6810  -19.8157    0.0000 C   0  0
   24.8905  -20.5140    0.0000 N   0  0
   26.1001  -19.8157    0.0000 C   0  0
   26.1001  -18.4190    0.0000 C   0  0
   24.8905  -17.7207    0.0000 O   0  0
   22.4715  -17.7207    0.0000 C   0  0
   21.2619  -18.4190    0.0000 C   0  0
   21.2619  -19.8157    0.0000 C   0  0
   22.4715  -20.5140    0.0000 C   0  0
   27.3283  -20.5250    0.0000 O   0  0
   27.3283  -17.7097    0.0000 O   0  0
   24.8905  -21.9140    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  4 11  2  0
  5 12  1  0
  3 13  1  0
M  END
> <Source_Id>
C15770
CPD-6365

> <Synonyms>
DIBOA
 2,4-Dihydroxy-1,4-benzoxazin-3-one
 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
DIBOA

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
DIBOA

> <Canonical_Smiles>
OC1Oc2ccccc2N(O)C1=O

> <MMDid>
11443

> <Molecular_Formula>
C8H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.037509

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   23.6811  -17.7191    0.0000 C   0  0
   23.6811  -19.1158    0.0000 C   0  0
   24.8906  -19.8141    0.0000 N   0  0
   26.1002  -19.1158    0.0000 C   0  0
   26.1002  -17.7191    0.0000 C   0  0
   24.8906  -17.0208    0.0000 O   0  0
   22.4716  -17.0208    0.0000 C   0  0
   21.2620  -17.7191    0.0000 C   0  0
   21.2620  -19.1158    0.0000 C   0  0
   22.4716  -19.8141    0.0000 C   0  0
   27.3284  -19.8251    0.0000 O   0  0
   27.3284  -17.0098    0.0000 O   0  0
   24.8906  -21.2141    0.0000 O   0  0
   20.0593  -17.0245    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  4 11  2  0
  5 12  1  0
  3 13  1  0
  8 14  1  0
M  END
> <Source_Id>
C15771
CPD-6367

> <Synonyms>
TRIBOA
 2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one
TRIBOA

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
TRIBOA

> <Canonical_Smiles>
OC1Oc2cc(O)ccc2N(O)C1=O

> <MMDid>
11444

> <Molecular_Formula>
C8H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.032424

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
   21.7835  -21.2379    0.0000 C   0  0
   21.7894  -19.8446    0.0000 C   0  0
   22.9845  -21.9375    0.0000 N   0  0
   20.5827  -21.9316    0.0000 C   0  0
   22.9961  -19.1451    0.0000 O   0  0
   20.5827  -19.1393    0.0000 C   0  0
   24.1912  -21.2496    0.0000 C   0  0
   22.9669  -23.3248    0.0000 O   0  0
   19.3701  -21.2379    0.0000 C   0  0
   24.1969  -19.8505    0.0000 C   0  0
   19.3701  -19.8446    0.0000 C   0  0
   25.3862  -21.9375    0.0000 O   0  0
   25.4096  -19.1510    0.0000 O   0  0
   26.6104  -18.4514    0.0000 C   0  0  2  0  0  0
   27.8054  -19.1393    0.0000 O   0  0
   26.6104  -17.0640    0.0000 C   0  0  1  0  0  0
   29.0121  -18.4514    0.0000 C   0  0  1  0  0  0
   27.8111  -16.3702    0.0000 C   0  0  2  0  0  0
   25.4096  -16.3644    0.0000 O   0  0
   29.0121  -17.0697    0.0000 C   0  0  2  0  0  0
   30.2129  -19.1451    0.0000 C   0  0
   27.8111  -14.9829    0.0000 O   0  0
   30.2129  -16.3702    0.0000 O   0  0
   31.6062  -18.2824    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
 10 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 17 21  1  1
 18 22  1  1
 20 23  1  6
 21 24  1  0
  7 10  1  0
  9 11  1  0
 18 20  1  0
M  END
> <Source_Id>
C15772

> <Synonyms>
DIBOA-glucoside
 2,4-Dihydroxy-1,4-benzoxazin-3-one glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DIBOA-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11445

> <Molecular_Formula>
C14H17NO9

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.090334

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   22.0894  -17.3158    0.0000 C   0  0  1  0  0  0
   20.8902  -18.0117    0.0000 C   0  0
   22.0958  -15.9300    0.0000 C   0  0  1  0  0  0
   24.4944  -17.2909    0.0000 C   0  0
   19.6971  -17.3283    0.0000 C   0  0
   20.9422  -19.5032    0.0000 C   0  0
   23.2951  -15.2340    0.0000 C   0  0  2  0  0  0
   20.8840  -15.2465    0.0000 C   0  0
   21.8403  -14.5068    0.0000 C   0  0
   24.4944  -15.9363    0.0000 C   0  0
   18.5164  -18.0242    0.0000 C   0  0  2  0  0  0
   19.6848  -15.9425    0.0000 C   0  0
   19.7095  -20.0749    0.0000 C   0  0
   23.3013  -13.8855    0.0000 C   0  0  1  0  0  0
   18.5164  -19.3850    0.0000 C   0  0  1  0  0  0
   17.3295  -17.3468    0.0000 C   0  0
   18.2531  -16.6401    0.0000 C   0  0
   24.4759  -13.2144    0.0000 C   0  0
   22.1331  -13.2082    0.0000 C   0  0
   17.3295  -20.0812    0.0000 C   0  0  1  0  0  0
   16.1612  -18.0242    0.0000 C   0  0
   25.6441  -13.8918    0.0000 C   0  0
   16.1612  -19.3850    0.0000 C   0  0  2  0  0  0
   14.9868  -20.0564    0.0000 O   0  0
   26.8628  -13.2027    0.0000 C   0  0
   28.0859  -13.9089    0.0000 C   0  0
   29.3090  -13.2027    0.0000 C   0  0
   28.0859  -15.3210    0.0000 C   0  0
   26.8691  -11.7907    0.0000 C   0  0
   17.3245  -21.4895    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  1
  7 10  1  1
  8 12  1  0
 15 13  1  1
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 20 30  1  6
M  END
> <Source_Id>
C15776
HMDB06845
HMDB06925

> <Synonyms>
4alpha-Methylfecosterol
4a-Methylfecosterol
4-a-Methylfecosterol

> <Source>
KEGG_Compound
HMDB
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4alpha-Methylfecosterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3

> <MMDid>
11446

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   22.0894  -17.3158    0.0000 C   0  0  1  0  0  0
   20.8902  -18.0117    0.0000 C   0  0
   22.0958  -15.9300    0.0000 C   0  0  1  0  0  0
   24.4944  -17.2909    0.0000 C   0  0
   19.6971  -17.3283    0.0000 C   0  0
   20.8722  -19.5032    0.0000 C   0  0
   23.2951  -15.2340    0.0000 C   0  0  2  0  0  0
   20.8840  -15.2465    0.0000 C   0  0
   21.8403  -14.5068    0.0000 C   0  0
   24.4944  -15.9363    0.0000 C   0  0
   18.5164  -18.0242    0.0000 C   0  0  2  0  0  0
   19.6848  -15.9425    0.0000 C   0  0
   19.7095  -20.0749    0.0000 C   0  0
   23.3013  -13.8855    0.0000 C   0  0  1  0  0  0
   18.5164  -19.3850    0.0000 C   0  0  1  0  0  0
   17.3295  -17.3468    0.0000 C   0  0
   18.2531  -16.6401    0.0000 C   0  0
   24.4759  -13.2144    0.0000 C   0  0
   22.1331  -13.2082    0.0000 C   0  0
   17.3295  -20.0812    0.0000 C   0  0
   16.1612  -18.0242    0.0000 C   0  0
   25.6441  -13.8918    0.0000 C   0  0
   16.1612  -19.3850    0.0000 C   0  0  2  0  0  0
   14.9868  -20.0564    0.0000 O   0  0
   26.8628  -13.2027    0.0000 C   0  0
   28.0859  -13.9089    0.0000 C   0  0
   29.3090  -13.2027    0.0000 C   0  0
   28.0859  -15.3210    0.0000 C   0  0
   26.8691  -11.7907    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  1
  7 10  1  1
  8 12  1  0
 13 15  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
M  END
> <Source_Id>
C15777
HMDB06847

> <Synonyms>
Episterol
Episterol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Episterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
11447

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   22.1175  -17.2678    0.0000 C   0  0  1  0  0  0
   20.9168  -17.9646    0.0000 C   0  0
   22.1239  -15.8803    0.0000 C   0  0  1  0  0  0
   24.5256  -17.2429    0.0000 C   0  0
   19.7222  -17.2803    0.0000 C   0  0
   20.8988  -19.4580    0.0000 C   0  0
   23.3247  -15.1834    0.0000 C   0  0  2  0  0  0
   20.9106  -15.1959    0.0000 C   0  0
   21.8681  -14.4553    0.0000 C   0  0
   24.5256  -15.8866    0.0000 C   0  0
   18.5400  -17.9771    0.0000 C   0  0  2  0  0  0
   19.7098  -15.8928    0.0000 C   0  0
   19.7346  -20.0304    0.0000 C   0  0
   23.3309  -13.8332    0.0000 C   0  0  1  0  0  0
   18.5400  -19.3397    0.0000 C   0  0  0  0  0  5
   17.3515  -17.2989    0.0000 C   0  0
   18.2763  -16.5913    0.0000 C   0  0
   24.5070  -13.1612    0.0000 C   0  0
   22.1613  -13.1550    0.0000 C   0  0
   17.3515  -20.0367    0.0000 C   0  0
   16.1818  -17.9771    0.0000 C   0  0
   25.6767  -13.8395    0.0000 C   0  0
   16.1818  -19.3397    0.0000 C   0  0  2  0  0  0
   15.0059  -20.0119    0.0000 O   0  0
   26.8970  -13.1495    0.0000 C   0  0
   28.1216  -13.8566    0.0000 C   0  0
   29.3463  -13.1495    0.0000 C   0  0
   28.1216  -15.2705    0.0000 C   0  0
   26.9033  -11.7357    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  1
  7 10  1  1
  8 12  1  0
 13 15  2  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
M  END
> <Source_Id>
C15778

> <Synonyms>
5,7,24(28)-Ergostatrienol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,7,24(28)-Ergostatrienol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=[CH]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
11448

> <Molecular_Formula>
C28H45O

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.34704

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   22.1175  -17.2678    0.0000 C   0  0
   20.9168  -17.9646    0.0000 C   0  0
   22.1239  -15.8803    0.0000 C   0  0  1  0  0  0
   24.5256  -17.2429    0.0000 C   0  0
   19.7222  -17.2803    0.0000 C   0  0
   20.8988  -19.4580    0.0000 C   0  0
   23.3247  -15.1834    0.0000 C   0  0
   20.9106  -15.1959    0.0000 C   0  0
   21.8681  -14.4553    0.0000 C   0  0
   24.5256  -15.8866    0.0000 C   0  0
   18.5400  -17.9771    0.0000 C   0  0  2  0  0  0
   19.7098  -15.8928    0.0000 C   0  0
   19.7346  -20.0304    0.0000 C   0  0
   23.3309  -13.8332    0.0000 C   0  0  1  0  0  0
   18.5400  -19.3397    0.0000 C   0  0
   17.3515  -17.2989    0.0000 C   0  0
   18.2763  -16.5913    0.0000 C   0  0
   24.5070  -13.1612    0.0000 C   0  0
   22.1613  -13.1550    0.0000 C   0  0
   17.3515  -20.0367    0.0000 C   0  0
   16.1818  -17.9771    0.0000 C   0  0
   25.6767  -13.8395    0.0000 C   0  0
   16.1818  -19.3397    0.0000 C   0  0  2  0  0  0
   15.0059  -20.0119    0.0000 O   0  0
   26.8970  -13.1495    0.0000 C   0  0
   28.1216  -13.8566    0.0000 C   0  0
   29.3463  -13.1495    0.0000 C   0  0
   28.1216  -15.2705    0.0000 C   0  0
   26.9033  -11.7357    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  1
  7 10  1  0
  8 12  1  0
 13 15  2  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
M  END
> <Source_Id>
C15780
HMDB06848

> <Synonyms>
5-Dehydroepisterol
5-Dehydroepisterol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Dehydroepisterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
11449

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   22.0961  -17.5771    0.0000 C   0  0
   20.9079  -18.2666    0.0000 C   0  0
   22.1024  -16.2041    0.0000 C   0  0  1  0  0  0
   24.4790  -17.5525    0.0000 C   0  0
   19.7258  -17.5895    0.0000 C   0  0
   20.9601  -19.7444    0.0000 C   0  0
   23.2906  -15.5145    0.0000 C   0  0
   20.9018  -15.5269    0.0000 C   0  0
   21.8493  -14.7940    0.0000 C   0  0
   24.4790  -16.2104    0.0000 C   0  0
   18.5560  -18.2790    0.0000 C   0  0  2  0  0  0
   19.7136  -16.2165    0.0000 C   0  0
   19.7381  -20.3108    0.0000 C   0  0
   23.2968  -14.1785    0.0000 C   0  0  1  0  0  0
   18.5560  -19.6273    0.0000 C   0  0
   17.3799  -17.6079    0.0000 C   0  0
   18.2951  -16.9077    0.0000 C   0  0
   24.4606  -13.5135    0.0000 C   0  0
   22.1394  -13.5074    0.0000 C   0  0
   17.3799  -20.3170    0.0000 C   0  0
   16.2225  -18.2790    0.0000 C   0  0
   25.6180  -14.1847    0.0000 C   0  0
   16.2225  -19.6273    0.0000 C   0  0  2  0  0  0
   15.0589  -20.2925    0.0000 O   0  0
   26.8256  -13.5019    0.0000 C   0  0
   28.0374  -14.2016    0.0000 C   0  0
   29.2492  -13.5019    0.0000 C   0  0
   28.0374  -15.6007    0.0000 C   0  0
   26.8318  -12.1029    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 14 19  1  6
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 23 24  1  1
  7 10  1  0
  8 12  1  0
 13 15  2  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
M  END
> <Source_Id>
C15781

> <Synonyms>
24-Methylenecholesterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-Methylenecholesterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
11450

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   16.1642  -17.9153    0.0000 C   0  0
   16.1642  -19.2881    0.0000 C   0  0  1  0  0  0
   17.3602  -19.9710    0.0000 C   0  0
   17.3602  -17.2255    0.0000 C   0  0
   18.5420  -17.9153    0.0000 C   0  0  1  0  0  0
   18.5359  -19.2881    0.0000 C   0  0
   19.7189  -19.9760    0.0000 C   0  0
   20.9150  -19.2984    0.0000 C   0  0
   19.7309  -17.2307    0.0000 C   0  0
   20.9151  -17.9287    0.0000 C   0  0
   20.9379  -15.1904    0.0000 C   0  0
   19.7423  -15.8615    0.0000 C   0  0
   22.1150  -15.8813    0.0000 C   0  0  1  0  0  0
   22.0983  -17.2461    0.0000 C   0  0
   24.4636  -17.2753    0.0000 C   0  0
   24.4804  -15.9104    0.0000 C   0  0
   23.3097  -15.2170    0.0000 C   0  0
   23.3264  -13.8442    0.0000 C   0  0  1  0  0  0
   24.5062  -13.1495    0.0000 C   0  0
   25.6960  -13.8324    0.0000 C   0  0
   26.8787  -13.1424    0.0000 C   0  0
   28.0613  -13.8253    0.0000 C   0  0
   29.2509  -13.1355    0.0000 C   0  0
   28.0644  -15.1981    0.0000 C   0  0
   26.8756  -11.7697    0.0000 C   0  0
   28.0600  -11.0771    0.0000 C   0  0
   14.9785  -19.9716    0.0000 O   0  0
   18.5295  -16.5426    0.0000 C   0  0
   22.1057  -14.5082    0.0000 C   0  0
   22.1269  -13.1495    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
  8 10  2  0
 17 18  1  0
  9  5  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 22 23  1  0
  9 10  1  0
 22 24  1  0
 10 14  1  0
 21 25  2  0
 13 11  1  0
 25 26  1  0
 11 12  1  0
 12  9  1  0
  2 27  1  1
  2  3  1  0
  5 28  1  1
  3  6  1  0
 13 29  1  1
  5  6  1  0
 18 30  1  6
M  END
> <Source_Id>
C15782
HMDB06851

> <Synonyms>
delta7-Avenasterol
Delta7-Avenasterol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
delta7-Avenasterol

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)/C(C)C

> <MMDid>
11451

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   16.1547  -18.6048    0.0000 C   0  0
   16.1547  -19.9768    0.0000 C   0  0  1  0  0  0
   17.3500  -20.6593    0.0000 C   0  0
   17.3500  -17.9154    0.0000 C   0  0
   18.5311  -18.6048    0.0000 C   0  0  1  0  0  0
   18.5250  -19.9768    0.0000 C   0  0
   19.7073  -20.6643    0.0000 C   0  0
   20.9027  -19.9871    0.0000 C   0  0
   19.7193  -17.9206    0.0000 C   0  0
   20.9028  -18.6182    0.0000 C   0  0
   20.9256  -15.8815    0.0000 C   0  0
   19.7307  -16.5522    0.0000 C   0  0
   22.1020  -16.5720    0.0000 C   0  0  1  0  0  0
   22.0853  -17.9360    0.0000 C   0  0
   24.4492  -17.9651    0.0000 C   0  0
   24.4660  -16.6010    0.0000 C   0  0
   23.2960  -15.9081    0.0000 C   0  0
   23.3127  -14.5361    0.0000 C   0  0  1  0  0  0
   24.4918  -13.8418    0.0000 C   0  0
   25.6809  -14.5243    0.0000 C   0  0
   26.8629  -13.8347    0.0000 C   0  0
   28.0448  -14.5172    0.0000 C   0  0
   29.2337  -13.8278    0.0000 C   0  0
   28.0479  -15.8892    0.0000 C   0  0
   26.8598  -12.4628    0.0000 C   0  0
   28.0435  -11.7706    0.0000 C   0  0
   14.9697  -20.6599    0.0000 O   0  0
   18.5186  -17.2329    0.0000 C   0  0
   22.0927  -15.1997    0.0000 C   0  0
   22.1139  -13.8418    0.0000 C   0  0
  6  7  2  0
  7  8  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
  8 10  2  0
 17 18  1  0
  9  5  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1  2  1  0
 22 23  1  0
  9 10  1  0
 22 24  1  0
 10 14  1  0
 21 25  2  0
 13 11  1  0
 25 26  1  0
 11 12  1  0
 12  9  1  0
  2 27  1  1
  2  3  1  0
  5 28  1  1
  3  6  1  0
 13 29  1  1
  5  6  1  0
 18 30  1  6
M  END
> <Source_Id>
C15783
HMDB06852

> <Synonyms>
5-Dehydroavenasterol
5-Dehydroavenasterol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Dehydroavenasterol

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)/C(C)C

> <MMDid>
11452

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   25.9130  -23.5250    0.0000 C   0  0
   25.9130  -24.8987    0.0000 C   0  0  1  0  0  0
   27.1027  -25.5855    0.0000 C   0  0
   28.2924  -24.8987    0.0000 C   0  0
   28.2924  -23.5250    0.0000 C   0  0  2  0  0  0
   27.1027  -22.8381    0.0000 C   0  0
   29.4820  -25.5855    0.0000 C   0  0
   30.6715  -24.8987    0.0000 C   0  0
   30.6715  -23.5250    0.0000 C   0  0  2  0  0  0
   29.4820  -22.8381    0.0000 C   0  0  2  0  0  0
   31.8613  -22.8381    0.0000 C   0  0
   31.8613  -21.4644    0.0000 C   0  0  2  0  0  0
   30.6715  -20.7775    0.0000 C   0  0
   29.4820  -21.4644    0.0000 C   0  0
   34.2407  -22.8381    0.0000 C   0  0
   34.2407  -21.4644    0.0000 C   0  0
   33.0509  -20.7775    0.0000 C   0  0  2  0  0  0
   33.0509  -19.4039    0.0000 C   0  0  1  0  0  0
   34.2446  -18.7148    0.0000 C   0  0
   35.4195  -19.3933    0.0000 C   0  0
   36.5835  -18.7212    0.0000 C   0  0  2  0  0  0
   37.7529  -19.3967    0.0000 C   0  0
   37.7529  -20.7772    0.0000 C   0  0
   24.7234  -25.5855    0.0000 O   0  0
   28.2924  -22.1512    0.0000 C   0  0
   31.8613  -20.0911    0.0000 C   0  0
   31.8613  -18.7170    0.0000 C   0  0
   38.9426  -18.7098    0.0000 C   0  0
   36.5835  -17.3212    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  1
  5 25  1  1
 12 26  1  1
 18 27  1  6
 22 28  1  0
 21 29  1  1
M  END
> <Source_Id>
C15784

> <Synonyms>
Campest-4-en-3beta-ol
 (24R)-Ergost-4-en-3beta-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Campest-4-en-3beta-ol

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11453

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   25.9280  -23.6110    0.0000 C   0  0
   25.9280  -24.9819    0.0000 C   0  0
   27.1152  -25.6673    0.0000 C   0  0
   28.3024  -24.9819    0.0000 C   0  0
   28.3024  -23.6110    0.0000 C   0  0  2  0  0  0
   27.1152  -22.9255    0.0000 C   0  0
   29.4895  -25.6673    0.0000 C   0  0
   30.6766  -24.9819    0.0000 C   0  0
   30.6766  -23.6110    0.0000 C   0  0  2  0  0  0
   29.4895  -22.9255    0.0000 C   0  0  2  0  0  0
   31.8639  -22.9255    0.0000 C   0  0
   31.8639  -21.5547    0.0000 C   0  0  2  0  0  0
   30.6766  -20.8693    0.0000 C   0  0
   29.4895  -21.5547    0.0000 C   0  0
   34.2383  -22.9255    0.0000 C   0  0
   34.2383  -21.5547    0.0000 C   0  0
   33.0510  -20.8693    0.0000 C   0  0  2  0  0  0
   33.0510  -19.4985    0.0000 C   0  0  1  0  0  0
   34.2422  -18.8109    0.0000 C   0  0
   35.4147  -19.4880    0.0000 C   0  0
   36.5762  -18.8173    0.0000 C   0  0  2  0  0  0
   37.7432  -19.4914    0.0000 C   0  0
   37.7432  -20.8690    0.0000 C   0  0
   28.3024  -22.2401    0.0000 C   0  0
   31.8639  -20.1843    0.0000 C   0  0
   31.8639  -18.8131    0.0000 C   0  0
   38.9304  -18.8059    0.0000 C   0  0
   24.6992  -25.6912    0.0000 O   0  0
   36.5762  -17.4189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  2  0
 21 29  1  1
M  END
> <Source_Id>
C15785

> <Synonyms>
Campest-4-en-3-one
 (24R)-Ergost-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Campest-4-en-3-one

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11454

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   25.8877  -23.2181    0.0000 C   0  0
   25.8877  -24.5905    0.0000 C   0  0
   27.0763  -25.2767    0.0000 C   0  0
   28.2649  -24.5905    0.0000 C   0  0  1  0  0  0
   28.2649  -23.2181    0.0000 C   0  0  2  0  0  0
   27.0763  -22.5318    0.0000 C   0  0
   29.4534  -25.2767    0.0000 C   0  0
   30.6418  -24.5905    0.0000 C   0  0
   30.6418  -23.2181    0.0000 C   0  0  2  0  0  0
   29.4534  -22.5318    0.0000 C   0  0  2  0  0  0
   31.8305  -22.5318    0.0000 C   0  0
   31.8305  -21.1594    0.0000 C   0  0  2  0  0  0
   30.6418  -20.4732    0.0000 C   0  0
   29.4534  -21.1594    0.0000 C   0  0
   34.2077  -22.5318    0.0000 C   0  0
   34.2077  -21.1594    0.0000 C   0  0
   33.0190  -20.4732    0.0000 C   0  0  2  0  0  0
   33.0190  -19.1008    0.0000 C   0  0  1  0  0  0
   34.2116  -18.4125    0.0000 C   0  0
   35.3854  -19.0903    0.0000 C   0  0
   36.5483  -18.4189    0.0000 C   0  0  2  0  0  0
   37.7166  -19.0937    0.0000 C   0  0
   37.7166  -20.4729    0.0000 C   0  0
   28.2649  -21.8456    0.0000 C   0  0
   31.8305  -19.7874    0.0000 C   0  0
   31.8305  -18.4147    0.0000 C   0  0
   38.9051  -18.4075    0.0000 C   0  0
   24.6575  -25.3007    0.0000 O   0  0
   36.5483  -17.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  2  0
 21 29  1  1
M  END
> <Source_Id>
C15786

> <Synonyms>
5alpha-Campestan-3-one
 (24R)-5alpha-Ergostan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-Campestan-3-one

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11455

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   25.9085  -23.1702    0.0000 C   0  0
   25.9085  -24.5436    0.0000 C   0  0  1  0  0  0
   27.0982  -25.2303    0.0000 C   0  0
   28.2877  -24.5436    0.0000 C   0  0  1  0  0  0
   28.2877  -23.1702    0.0000 C   0  0  2  0  0  0
   27.0982  -22.4833    0.0000 C   0  0
   29.4771  -25.2303    0.0000 C   0  0
   30.6664  -24.5436    0.0000 C   0  0
   30.6664  -23.1702    0.0000 C   0  0  2  0  0  0
   29.4771  -22.4833    0.0000 C   0  0  2  0  0  0
   31.8560  -22.4833    0.0000 C   0  0
   31.8560  -21.1098    0.0000 C   0  0  2  0  0  0
   30.6664  -20.4230    0.0000 C   0  0
   29.4771  -21.1098    0.0000 C   0  0
   34.2351  -22.4833    0.0000 C   0  0
   34.2351  -21.1098    0.0000 C   0  0
   33.0454  -20.4230    0.0000 C   0  0  2  0  0  0
   33.0454  -19.0496    0.0000 C   0  0  1  0  0  0
   34.2390  -18.3608    0.0000 C   0  0
   35.4137  -19.0391    0.0000 C   0  0
   36.5775  -18.3672    0.0000 C   0  0  2  0  0  0
   37.7467  -19.0425    0.0000 C   0  0
   37.7467  -20.4227    0.0000 C   0  0
   28.2877  -21.7965    0.0000 C   0  0
   31.8560  -19.7367    0.0000 C   0  0
   31.8560  -18.3630    0.0000 C   0  0
   38.9361  -18.3557    0.0000 C   0  0
   24.7132  -25.2336    0.0000 O   0  0
   36.5775  -16.9672    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  1  1
 21 29  1  1
M  END
> <Source_Id>
C15787

> <Synonyms>
Campestanol
 5alpha-Campestanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Campestanol

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11456

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   25.8975  -22.9529    0.0000 C   0  0
   25.8975  -24.3258    0.0000 C   0  0  1  0  0  0
   27.0868  -25.0121    0.0000 C   0  0
   28.2757  -24.3258    0.0000 C   0  0  1  0  0  0
   28.2757  -22.9529    0.0000 C   0  0  2  0  0  0
   27.0868  -22.2663    0.0000 C   0  0
   29.4646  -25.0121    0.0000 C   0  0  2  0  0  0
   30.6534  -24.3258    0.0000 C   0  0
   30.6534  -22.9529    0.0000 C   0  0  2  0  0  0
   29.4646  -22.2663    0.0000 C   0  0  2  0  0  0
   31.8425  -22.2663    0.0000 C   0  0
   31.8425  -20.8935    0.0000 C   0  0  2  0  0  0
   30.6534  -20.2070    0.0000 C   0  0
   29.4646  -20.8935    0.0000 C   0  0
   34.2205  -22.2663    0.0000 C   0  0
   34.2205  -20.8935    0.0000 C   0  0
   33.0314  -20.2070    0.0000 C   0  0  2  0  0  0
   33.0314  -18.8341    0.0000 C   0  0  1  0  0  0
   34.2244  -18.1457    0.0000 C   0  0
   35.3986  -18.8236    0.0000 C   0  0
   36.5618  -18.1521    0.0000 C   0  0  2  0  0  0
   37.7306  -18.8270    0.0000 C   0  0
   37.7306  -20.2067    0.0000 C   0  0
   28.2757  -21.5798    0.0000 C   0  0
   31.8425  -19.5209    0.0000 C   0  0
   31.8425  -18.1479    0.0000 C   0  0
   38.9195  -18.1406    0.0000 C   0  0
   24.7028  -25.0154    0.0000 O   0  0
   29.4645  -26.3815    0.0000 O   0  0
   36.5618  -16.7535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  1  1
  7 29  1  6
 21 30  1  1
M  END
> <Source_Id>
C15788

> <Synonyms>
6alpha-Hydroxycampestanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Hydroxycampestanol

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11457

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   25.8972  -22.8086    0.0000 C   0  0
   25.8972  -24.1815    0.0000 C   0  0  1  0  0  0
   27.0865  -24.8678    0.0000 C   0  0
   28.2755  -24.1815    0.0000 C   0  0  1  0  0  0
   28.2755  -22.8086    0.0000 C   0  0  2  0  0  0
   27.0865  -22.1220    0.0000 C   0  0
   29.4644  -24.8678    0.0000 C   0  0
   30.6532  -24.1815    0.0000 C   0  0
   30.6532  -22.8086    0.0000 C   0  0  2  0  0  0
   29.4644  -22.1220    0.0000 C   0  0  2  0  0  0
   31.8423  -22.1220    0.0000 C   0  0
   31.8423  -20.7491    0.0000 C   0  0  2  0  0  0
   30.6532  -20.0625    0.0000 C   0  0
   29.4644  -20.7491    0.0000 C   0  0
   34.2204  -22.1220    0.0000 C   0  0
   34.2204  -20.7491    0.0000 C   0  0
   33.0313  -20.0625    0.0000 C   0  0  2  0  0  0
   33.0313  -18.6897    0.0000 C   0  0  1  0  0  0
   34.2243  -18.0012    0.0000 C   0  0
   35.3985  -18.6792    0.0000 C   0  0
   36.5618  -18.0076    0.0000 C   0  0  2  0  0  0
   37.7306  -18.6826    0.0000 C   0  0
   37.7306  -20.0622    0.0000 C   0  0
   28.2755  -21.4354    0.0000 C   0  0
   31.8423  -19.3765    0.0000 C   0  0
   31.8423  -18.0034    0.0000 C   0  0
   38.9195  -17.9961    0.0000 C   0  0
   24.7025  -24.8711    0.0000 O   0  0
   29.4648  -26.2896    0.0000 O   0  0
   36.5618  -16.6076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  1  1
  7 29  2  0
 21 30  1  1
M  END
> <Source_Id>
C15789

> <Synonyms>
6-Oxocampestanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Oxocampestanol

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11458

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   25.8789  -22.9295    0.0000 C   0  0
   25.8789  -24.3015    0.0000 C   0  0  1  0  0  0
   27.0673  -24.9873    0.0000 C   0  0
   28.2555  -24.3015    0.0000 C   0  0  1  0  0  0
   28.2555  -22.9295    0.0000 C   0  0  2  0  0  0
   27.0673  -22.2434    0.0000 C   0  0
   29.4436  -24.9873    0.0000 C   0  0
   30.6316  -24.3015    0.0000 C   0  0
   30.6316  -22.9295    0.0000 C   0  0  2  0  0  0
   29.4436  -22.2434    0.0000 C   0  0  2  0  0  0
   31.8199  -22.2434    0.0000 C   0  0
   31.8199  -20.8715    0.0000 C   0  0  2  0  0  0
   30.6316  -20.1853    0.0000 C   0  0
   29.4436  -20.8715    0.0000 C   0  0
   34.1964  -22.2434    0.0000 C   0  0
   34.1964  -20.8715    0.0000 C   0  0
   33.0081  -20.1853    0.0000 C   0  0  2  0  0  0
   33.0081  -18.8135    0.0000 C   0  0  1  0  0  0
   34.2003  -18.1254    0.0000 C   0  0  2  0  0  0
   35.3737  -18.8030    0.0000 C   0  0
   36.5362  -18.1318    0.0000 C   0  0  2  0  0  0
   37.7042  -18.8064    0.0000 C   0  0
   37.7042  -20.1850    0.0000 C   0  0
   28.2555  -21.5573    0.0000 C   0  0
   31.8199  -19.4998    0.0000 C   0  0
   31.8199  -18.1276    0.0000 C   0  0
   38.8923  -18.1203    0.0000 C   0  0
   24.6850  -24.9906    0.0000 O   0  0
   29.4440  -26.4082    0.0000 O   0  0
   34.2005  -16.7152    0.0000 O   0  0
   36.5362  -16.7318    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  1  1
  7 29  2  0
 19 30  1  1
 21 31  1  1
M  END
> <Source_Id>
C15790

> <Synonyms>
Cathasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cathasterone

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11459

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   25.9362  -22.9162    0.0000 C   0  0
   25.9362  -24.2876    0.0000 C   0  0  1  0  0  0
   27.1240  -24.9731    0.0000 C   0  0
   28.3117  -24.2876    0.0000 C   0  0  1  0  0  0
   28.3117  -22.9162    0.0000 C   0  0  2  0  0  0
   27.1240  -22.2305    0.0000 C   0  0
   29.4992  -24.9731    0.0000 C   0  0
   30.6867  -24.2876    0.0000 C   0  0
   30.6867  -22.9162    0.0000 C   0  0  2  0  0  0
   29.4992  -22.2305    0.0000 C   0  0  2  0  0  0
   31.8745  -22.2305    0.0000 C   0  0
   31.8745  -20.8592    0.0000 C   0  0  2  0  0  0
   30.6867  -20.1733    0.0000 C   0  0
   29.4992  -20.8592    0.0000 C   0  0
   34.2499  -22.2305    0.0000 C   0  0
   34.2499  -20.8592    0.0000 C   0  0
   33.0621  -20.1733    0.0000 C   0  0  2  0  0  0
   33.0621  -18.8022    0.0000 C   0  0  1  0  0  0
   34.2538  -18.1144    0.0000 C   0  0  2  0  0  0
   35.4266  -18.7917    0.0000 C   0  0  1  0  0  0
   36.5886  -18.1208    0.0000 C   0  0  2  0  0  0
   37.7560  -18.7951    0.0000 C   0  0
   37.7560  -20.1730    0.0000 C   0  0
   28.3117  -21.5447    0.0000 C   0  0
   31.8745  -19.4882    0.0000 C   0  0
   31.8745  -18.1166    0.0000 C   0  0
   38.9435  -18.1093    0.0000 C   0  0
   24.7429  -24.9764    0.0000 O   0  0
   29.4996  -26.3934    0.0000 O   0  0
   34.2540  -16.7049    0.0000 O   0  0
   35.4270  -20.2178    0.0000 O   0  0
   36.5886  -16.7208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  2 28  1  1
  7 29  2  0
 19 30  1  1
 20 31  1  1
 21 32  1  1
M  END
> <Source_Id>
C15791

> <Synonyms>
Teasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Teasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11460

> <Molecular_Formula>
C28H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.35526

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   25.8692  -22.9193    0.0000 C   0  0
   25.8692  -24.2909    0.0000 C   0  0
   27.0571  -24.9765    0.0000 C   0  0
   28.2450  -24.2909    0.0000 C   0  0  1  0  0  0
   28.2450  -22.9193    0.0000 C   0  0  2  0  0  0
   27.0571  -22.2336    0.0000 C   0  0
   29.4326  -24.9765    0.0000 C   0  0
   30.6202  -24.2909    0.0000 C   0  0
   30.6202  -22.9193    0.0000 C   0  0  2  0  0  0
   29.4326  -22.2336    0.0000 C   0  0  2  0  0  0
   31.8082  -22.2336    0.0000 C   0  0
   31.8082  -20.8621    0.0000 C   0  0  2  0  0  0
   30.6202  -20.1761    0.0000 C   0  0
   29.4326  -20.8621    0.0000 C   0  0
   34.1838  -22.2336    0.0000 C   0  0
   34.1838  -20.8621    0.0000 C   0  0
   32.9959  -20.1761    0.0000 C   0  0  2  0  0  0
   32.9959  -18.8049    0.0000 C   0  0  1  0  0  0
   34.1877  -18.1170    0.0000 C   0  0  2  0  0  0
   35.3606  -18.7944    0.0000 C   0  0  1  0  0  0
   36.5228  -18.1234    0.0000 C   0  0  2  0  0  0
   37.6903  -18.7978    0.0000 C   0  0
   37.6903  -20.1758    0.0000 C   0  0
   28.2450  -21.5477    0.0000 C   0  0
   31.8082  -19.4910    0.0000 C   0  0
   31.8082  -18.1192    0.0000 C   0  0
   38.8779  -18.1119    0.0000 C   0  0
   29.4330  -26.3969    0.0000 O   0  0
   34.1879  -16.7074    0.0000 O   0  0
   35.3610  -20.2206    0.0000 O   0  0
   24.6813  -24.9773    0.0000 O   0  0
   36.5228  -16.7234    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  7 28  2  0
 19 29  1  1
 20 30  1  1
  2 31  2  0
 21 32  1  1
M  END
> <Source_Id>
C15792

> <Synonyms>
3-Dehydroteasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydroteasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11461

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   25.8689  -22.9190    0.0000 C   0  0
   25.8689  -24.2906    0.0000 C   0  0  2  0  0  0
   27.0568  -24.9761    0.0000 C   0  0
   28.2447  -24.2906    0.0000 C   0  0  1  0  0  0
   28.2447  -22.9190    0.0000 C   0  0  2  0  0  0
   27.0568  -22.2333    0.0000 C   0  0
   29.4322  -24.9761    0.0000 C   0  0
   30.6198  -24.2906    0.0000 C   0  0
   30.6198  -22.9190    0.0000 C   0  0  2  0  0  0
   29.4322  -22.2333    0.0000 C   0  0  2  0  0  0
   31.8078  -22.2333    0.0000 C   0  0
   31.8078  -20.8618    0.0000 C   0  0  2  0  0  0
   30.6198  -20.1758    0.0000 C   0  0
   29.4322  -20.8618    0.0000 C   0  0
   34.1833  -22.2333    0.0000 C   0  0
   34.1833  -20.8618    0.0000 C   0  0
   32.9955  -20.1758    0.0000 C   0  0  2  0  0  0
   32.9955  -18.8047    0.0000 C   0  0  1  0  0  0
   34.1872  -18.1168    0.0000 C   0  0  2  0  0  0
   35.3601  -18.7942    0.0000 C   0  0  1  0  0  0
   36.5223  -18.1232    0.0000 C   0  0  2  0  0  0
   37.6899  -18.7976    0.0000 C   0  0
   37.6899  -20.1755    0.0000 C   0  0
   28.2447  -21.5474    0.0000 C   0  0
   31.8078  -19.4907    0.0000 C   0  0
   31.8078  -18.1190    0.0000 C   0  0
   38.8775  -18.1117    0.0000 C   0  0
   29.4326  -26.3965    0.0000 O   0  0
   34.1874  -16.7071    0.0000 O   0  0
   35.3605  -20.2203    0.0000 O   0  0
   24.6801  -24.9772    0.0000 O   0  0
   36.5223  -16.7232    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  7 28  2  0
 19 29  1  1
 20 30  1  1
  2 31  1  6
 21 32  1  1
M  END
> <Source_Id>
C15793

> <Synonyms>
Typhasterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Typhasterol

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11462

> <Molecular_Formula>
C28H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.35526

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   25.8747  -22.9251    0.0000 C   0  0  1  0  0  0
   25.8747  -24.2970    0.0000 C   0  0  2  0  0  0
   27.0629  -24.9826    0.0000 C   0  0
   28.2511  -24.2970    0.0000 C   0  0  1  0  0  0
   28.2511  -22.9251    0.0000 C   0  0  2  0  0  0
   27.0629  -22.2393    0.0000 C   0  0
   29.4388  -24.9826    0.0000 C   0  0
   30.6267  -24.2970    0.0000 C   0  0
   30.6267  -22.9251    0.0000 C   0  0  2  0  0  0
   29.4388  -22.2393    0.0000 C   0  0  2  0  0  0
   31.8149  -22.2393    0.0000 C   0  0
   31.8149  -20.8675    0.0000 C   0  0  2  0  0  0
   30.6267  -20.1813    0.0000 C   0  0
   29.4388  -20.8675    0.0000 C   0  0
   34.1909  -22.2393    0.0000 C   0  0
   34.1909  -20.8675    0.0000 C   0  0
   33.0029  -20.1813    0.0000 C   0  0  2  0  0  0
   33.0029  -18.8099    0.0000 C   0  0  1  0  0  0
   34.1948  -18.1218    0.0000 C   0  0  2  0  0  0
   35.3680  -18.7994    0.0000 C   0  0  1  0  0  0
   36.5304  -18.1282    0.0000 C   0  0  2  0  0  0
   37.6983  -18.8028    0.0000 C   0  0
   37.6983  -20.1810    0.0000 C   0  0
   28.2511  -21.5532    0.0000 C   0  0
   31.8149  -19.4961    0.0000 C   0  0
   31.8149  -18.1240    0.0000 C   0  0
   38.8861  -18.1167    0.0000 C   0  0
   29.4392  -26.4033    0.0000 O   0  0
   34.1950  -16.7118    0.0000 O   0  0
   35.3684  -20.2258    0.0000 O   0  0
   24.6857  -24.9837    0.0000 O   0  0
   24.6734  -22.2311    0.0000 O   0  0
   36.5304  -16.7282    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
  7 28  2  0
 19 29  1  1
 20 30  1  1
  2 31  1  6
  1 32  1  6
 21 33  1  1
M  END
> <Source_Id>
C15794

> <Synonyms>
Castasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Castasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11463

> <Molecular_Formula>
C28H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.350175

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   25.8935  -23.6442    0.0000 C   0  0
   25.8935  -25.0169    0.0000 C   0  0  1  0  0  0
   27.0823  -25.7033    0.0000 C   0  0
   28.2712  -25.0169    0.0000 C   0  0
   28.2712  -23.6442    0.0000 C   0  0  2  0  0  0
   27.0823  -22.9578    0.0000 C   0  0
   29.4599  -25.7033    0.0000 C   0  0
   30.6486  -25.0169    0.0000 C   0  0
   30.6486  -23.6442    0.0000 C   0  0  2  0  0  0
   29.4599  -22.9578    0.0000 C   0  0  2  0  0  0
   31.8375  -22.9578    0.0000 C   0  0
   31.8375  -21.5851    0.0000 C   0  0  2  0  0  0
   30.6486  -20.8988    0.0000 C   0  0
   29.4599  -21.5851    0.0000 C   0  0
   34.2152  -22.9578    0.0000 C   0  0
   34.2152  -21.5851    0.0000 C   0  0
   33.0263  -20.8988    0.0000 C   0  0  2  0  0  0
   33.0263  -19.5261    0.0000 C   0  0  1  0  0  0
   34.2191  -18.8375    0.0000 C   0  0  2  0  0  0
   35.3932  -19.5156    0.0000 C   0  0
   36.5563  -18.8439    0.0000 C   0  0  2  0  0  0
   37.7249  -19.5190    0.0000 C   0  0
   37.7249  -20.8985    0.0000 C   0  0
   28.2712  -22.2715    0.0000 C   0  0
   31.8375  -20.2128    0.0000 C   0  0
   31.8375  -18.8397    0.0000 C   0  0
   38.9136  -18.8325    0.0000 C   0  0
   34.2192  -17.4348    0.0000 O   0  0
   24.6988  -25.7065    0.0000 O   0  0
   36.5563  -17.4439    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  1  1
 21 30  1  1
M  END
> <Source_Id>
C15795

> <Synonyms>
22alpha-Hydroxy-campesterol
 (22S)-22-Hydroxy-campesterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22alpha-Hydroxy-campesterol

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11464

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   25.8929  -23.6435    0.0000 C   0  0
   25.8929  -25.0162    0.0000 C   0  0
   27.0816  -25.7026    0.0000 C   0  0
   28.2705  -25.0162    0.0000 C   0  0
   28.2705  -23.6435    0.0000 C   0  0  2  0  0  0
   27.0816  -22.9571    0.0000 C   0  0
   29.4592  -25.7026    0.0000 C   0  0
   30.6478  -25.0162    0.0000 C   0  0
   30.6478  -23.6435    0.0000 C   0  0  2  0  0  0
   29.4592  -22.9571    0.0000 C   0  0  2  0  0  0
   31.8367  -22.9571    0.0000 C   0  0
   31.8367  -21.5845    0.0000 C   0  0  2  0  0  0
   30.6478  -20.8982    0.0000 C   0  0
   29.4592  -21.5845    0.0000 C   0  0
   34.2144  -22.9571    0.0000 C   0  0
   34.2144  -21.5845    0.0000 C   0  0
   33.0255  -20.8982    0.0000 C   0  0  2  0  0  0
   33.0255  -19.5255    0.0000 C   0  0  1  0  0  0
   34.2183  -18.8369    0.0000 C   0  0  2  0  0  0
   35.3923  -19.5150    0.0000 C   0  0
   36.5554  -18.8433    0.0000 C   0  0  2  0  0  0
   37.7240  -19.5184    0.0000 C   0  0
   37.7240  -20.8979    0.0000 C   0  0
   28.2705  -22.2708    0.0000 C   0  0
   31.8367  -20.2122    0.0000 C   0  0
   31.8367  -18.8391    0.0000 C   0  0
   38.9126  -18.8319    0.0000 C   0  0
   34.2184  -17.4343    0.0000 O   0  0
   24.6970  -25.7064    0.0000 O   0  0
   36.5554  -17.4433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  2  0
 21 30  1  1
M  END
> <Source_Id>
C15796

> <Synonyms>
22alpha-Hydroxy-campest-4-en-3-one
 (22S,24R)-22-Hydroxy-ergost-4 en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22alpha-Hydroxy-campest-4-en-3-one

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11465

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   25.8927  -23.2934    0.0000 C   0  0
   25.8927  -24.6661    0.0000 C   0  0
   27.0814  -25.3525    0.0000 C   0  0
   28.2704  -24.6661    0.0000 C   0  0  1  0  0  0
   28.2704  -23.2934    0.0000 C   0  0  2  0  0  0
   27.0814  -22.6069    0.0000 C   0  0
   29.4591  -25.3525    0.0000 C   0  0
   30.6476  -24.6661    0.0000 C   0  0
   30.6476  -23.2934    0.0000 C   0  0  2  0  0  0
   29.4591  -22.6069    0.0000 C   0  0  2  0  0  0
   31.8365  -22.6069    0.0000 C   0  0
   31.8365  -21.2344    0.0000 C   0  0  2  0  0  0
   30.6476  -20.5481    0.0000 C   0  0
   29.4591  -21.2344    0.0000 C   0  0
   34.2142  -22.6069    0.0000 C   0  0
   34.2142  -21.2344    0.0000 C   0  0
   33.0253  -20.5481    0.0000 C   0  0  2  0  0  0
   33.0253  -19.1754    0.0000 C   0  0  1  0  0  0
   34.2181  -18.4868    0.0000 C   0  0  2  0  0  0
   35.3921  -19.1649    0.0000 C   0  0
   36.5552  -18.4932    0.0000 C   0  0  2  0  0  0
   37.7238  -19.1683    0.0000 C   0  0
   37.7238  -20.5478    0.0000 C   0  0
   28.2704  -21.9206    0.0000 C   0  0
   31.8365  -19.8621    0.0000 C   0  0
   31.8365  -18.4890    0.0000 C   0  0
   38.9124  -18.4818    0.0000 C   0  0
   34.2182  -17.0842    0.0000 O   0  0
   24.6969  -25.3563    0.0000 O   0  0
   36.5552  -17.0932    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  2  0
 21 30  1  1
M  END
> <Source_Id>
C15797

> <Synonyms>
22alpha-Hydroxy-5alpha-campestan-3-one
 (22S,24R)-22-Hydroxy-5alpha-ergostan-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22alpha-Hydroxy-5alpha-campestan-3-one

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11466

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   25.8926  -23.2933    0.0000 C   0  0
   25.8926  -24.6660    0.0000 C   0  0  1  0  0  0
   27.0813  -25.3524    0.0000 C   0  0
   28.2703  -24.6660    0.0000 C   0  0  1  0  0  0
   28.2703  -23.2933    0.0000 C   0  0  2  0  0  0
   27.0813  -22.6068    0.0000 C   0  0
   29.4590  -25.3524    0.0000 C   0  0
   30.6475  -24.6660    0.0000 C   0  0
   30.6475  -23.2933    0.0000 C   0  0  2  0  0  0
   29.4590  -22.6068    0.0000 C   0  0  2  0  0  0
   31.8364  -22.6068    0.0000 C   0  0
   31.8364  -21.2343    0.0000 C   0  0  2  0  0  0
   30.6475  -20.5480    0.0000 C   0  0
   29.4590  -21.2343    0.0000 C   0  0
   34.2141  -22.6068    0.0000 C   0  0
   34.2141  -21.2343    0.0000 C   0  0
   33.0252  -20.5480    0.0000 C   0  0  2  0  0  0
   33.0252  -19.1753    0.0000 C   0  0  1  0  0  0
   34.2180  -18.4867    0.0000 C   0  0  2  0  0  0
   35.3920  -19.1648    0.0000 C   0  0
   36.5551  -18.4931    0.0000 C   0  0  2  0  0  0
   37.7237  -19.1682    0.0000 C   0  0
   37.7237  -20.5477    0.0000 C   0  0
   28.2703  -21.9205    0.0000 C   0  0
   31.8364  -19.8620    0.0000 C   0  0
   31.8364  -18.4889    0.0000 C   0  0
   38.9123  -18.4817    0.0000 C   0  0
   34.2181  -17.0841    0.0000 O   0  0
   24.6969  -25.3560    0.0000 O   0  0
   36.5551  -17.0931    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  1  1
 21 30  1  1
M  END
> <Source_Id>
C15798

> <Synonyms>
6-Deoxocathasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxocathasterone

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11467

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   25.8855  -23.2858    0.0000 C   0  0
   25.8855  -24.6581    0.0000 C   0  0  1  0  0  0
   27.0738  -25.3443    0.0000 C   0  0
   28.2625  -24.6581    0.0000 C   0  0  1  0  0  0
   28.2625  -23.2858    0.0000 C   0  0  2  0  0  0
   27.0738  -22.5994    0.0000 C   0  0
   29.4509  -25.3443    0.0000 C   0  0
   30.6391  -24.6581    0.0000 C   0  0
   30.6391  -23.2858    0.0000 C   0  0  2  0  0  0
   29.4509  -22.5994    0.0000 C   0  0  2  0  0  0
   31.8277  -22.5994    0.0000 C   0  0
   31.8277  -21.2273    0.0000 C   0  0  2  0  0  0
   30.6391  -20.5412    0.0000 C   0  0
   29.4509  -21.2273    0.0000 C   0  0
   34.2047  -22.5994    0.0000 C   0  0
   34.2047  -21.2273    0.0000 C   0  0
   33.0162  -20.5412    0.0000 C   0  0  2  0  0  0
   33.0162  -19.1688    0.0000 C   0  0  1  0  0  0
   34.2086  -18.4804    0.0000 C   0  0  2  0  0  0
   35.3823  -19.1583    0.0000 C   0  0  1  0  0  0
   36.5451  -18.4868    0.0000 C   0  0  2  0  0  0
   37.7134  -19.1617    0.0000 C   0  0
   37.7134  -20.5409    0.0000 C   0  0
   28.2625  -21.9133    0.0000 C   0  0
   31.8277  -19.8554    0.0000 C   0  0
   31.8277  -18.4826    0.0000 C   0  0
   38.9017  -18.4754    0.0000 C   0  0
   34.2087  -17.0782    0.0000 O   0  0
   24.6901  -25.3479    0.0000 O   0  0
   35.3820  -20.5729    0.0000 O   0  0
   36.5451  -17.0868    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  1  1
 20 30  1  1
 21 31  1  1
M  END
> <Source_Id>
C15799

> <Synonyms>
6-Deoxoteasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxoteasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11468

> <Molecular_Formula>
C28H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.375995

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   25.8864  -23.2867    0.0000 C   0  0
   25.8864  -24.6591    0.0000 C   0  0
   27.0747  -25.3453    0.0000 C   0  0
   28.2634  -24.6591    0.0000 C   0  0  1  0  0  0
   28.2634  -23.2867    0.0000 C   0  0  2  0  0  0
   27.0747  -22.6003    0.0000 C   0  0
   29.4519  -25.3453    0.0000 C   0  0
   30.6401  -24.6591    0.0000 C   0  0
   30.6401  -23.2867    0.0000 C   0  0  2  0  0  0
   29.4519  -22.6003    0.0000 C   0  0  2  0  0  0
   31.8288  -22.6003    0.0000 C   0  0
   31.8288  -21.2281    0.0000 C   0  0  2  0  0  0
   30.6401  -20.5420    0.0000 C   0  0
   29.4519  -21.2281    0.0000 C   0  0
   34.2058  -22.6003    0.0000 C   0  0
   34.2058  -21.2281    0.0000 C   0  0
   33.0173  -20.5420    0.0000 C   0  0  2  0  0  0
   33.0173  -19.1696    0.0000 C   0  0  1  0  0  0
   34.2097  -18.4812    0.0000 C   0  0  2  0  0  0
   35.3835  -19.1591    0.0000 C   0  0  1  0  0  0
   36.5463  -18.4876    0.0000 C   0  0  2  0  0  0
   37.7146  -19.1625    0.0000 C   0  0
   37.7146  -20.5417    0.0000 C   0  0
   28.2634  -21.9142    0.0000 C   0  0
   31.8288  -19.8562    0.0000 C   0  0
   31.8288  -18.4834    0.0000 C   0  0
   38.9030  -18.4762    0.0000 C   0  0
   34.2098  -17.0789    0.0000 O   0  0
   35.3832  -20.5737    0.0000 O   0  0
   24.6925  -25.3482    0.0000 O   0  0
   36.5463  -17.0876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
 20 29  1  1
  2 30  2  0
 21 31  1  1
M  END
> <Source_Id>
C15800

> <Synonyms>
3-Dehydro-6-deoxoteasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydro-6-deoxoteasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11469

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   25.8864  -23.2867    0.0000 C   0  0
   25.8864  -24.6591    0.0000 C   0  0  2  0  0  0
   27.0747  -25.3453    0.0000 C   0  0
   28.2634  -24.6591    0.0000 C   0  0  1  0  0  0
   28.2634  -23.2867    0.0000 C   0  0  2  0  0  0
   27.0747  -22.6003    0.0000 C   0  0
   29.4519  -25.3453    0.0000 C   0  0
   30.6401  -24.6591    0.0000 C   0  0
   30.6401  -23.2867    0.0000 C   0  0  2  0  0  0
   29.4519  -22.6003    0.0000 C   0  0  2  0  0  0
   31.8288  -22.6003    0.0000 C   0  0
   31.8288  -21.2281    0.0000 C   0  0  2  0  0  0
   30.6401  -20.5420    0.0000 C   0  0
   29.4519  -21.2281    0.0000 C   0  0
   34.2058  -22.6003    0.0000 C   0  0
   34.2058  -21.2281    0.0000 C   0  0
   33.0173  -20.5420    0.0000 C   0  0  2  0  0  0
   33.0173  -19.1696    0.0000 C   0  0  1  0  0  0
   34.2097  -18.4812    0.0000 C   0  0  2  0  0  0
   35.3835  -19.1591    0.0000 C   0  0  1  0  0  0
   36.5464  -18.4876    0.0000 C   0  0  2  0  0  0
   37.7147  -19.1625    0.0000 C   0  0
   37.7147  -20.5417    0.0000 C   0  0
   28.2634  -21.9142    0.0000 C   0  0
   31.8288  -19.8562    0.0000 C   0  0
   31.8288  -18.4834    0.0000 C   0  0
   38.9031  -18.4762    0.0000 C   0  0
   34.2098  -17.0789    0.0000 O   0  0
   35.3832  -20.5737    0.0000 O   0  0
   24.6923  -25.3483    0.0000 O   0  0
   36.5464  -17.0876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
 20 29  1  1
  2 30  1  6
 21 31  1  1
M  END
> <Source_Id>
C15801

> <Synonyms>
6-Deoxotyphasterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxotyphasterol

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11470

> <Molecular_Formula>
C28H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.375995

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   25.8973  -23.2982    0.0000 C   0  0  1  0  0  0
   25.8973  -24.6712    0.0000 C   0  0  2  0  0  0
   27.0861  -25.3576    0.0000 C   0  0
   28.2752  -24.6712    0.0000 C   0  0  1  0  0  0
   28.2752  -23.2982    0.0000 C   0  0  2  0  0  0
   27.0861  -22.6115    0.0000 C   0  0
   29.4642  -25.3576    0.0000 C   0  0
   30.6529  -24.6712    0.0000 C   0  0
   30.6529  -23.2982    0.0000 C   0  0  2  0  0  0
   29.4642  -22.6115    0.0000 C   0  0  2  0  0  0
   31.8421  -22.6115    0.0000 C   0  0
   31.8421  -21.2388    0.0000 C   0  0  2  0  0  0
   30.6529  -20.5524    0.0000 C   0  0
   29.4642  -21.2388    0.0000 C   0  0
   34.2201  -22.6115    0.0000 C   0  0
   34.2201  -21.2388    0.0000 C   0  0
   33.0311  -20.5524    0.0000 C   0  0  2  0  0  0
   33.0311  -19.1794    0.0000 C   0  0  1  0  0  0
   34.2240  -18.4907    0.0000 C   0  0  2  0  0  0
   35.3983  -19.1689    0.0000 C   0  0  1  0  0  0
   36.5616  -18.4971    0.0000 C   0  0  2  0  0  0
   37.7304  -19.1723    0.0000 C   0  0
   37.7304  -20.5521    0.0000 C   0  0
   28.2752  -21.9251    0.0000 C   0  0
   31.8421  -19.8663    0.0000 C   0  0
   31.8421  -18.4929    0.0000 C   0  0
   38.9193  -18.4857    0.0000 C   0  0
   34.2241  -17.0879    0.0000 O   0  0
   35.3980  -20.5841    0.0000 O   0  0
   24.7027  -25.3606    0.0000 O   0  0
   24.7046  -22.6100    0.0000 O   0  0
   36.5616  -17.0971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
 20 29  1  1
  2 30  1  6
  1 31  1  6
 21 32  1  1
M  END
> <Source_Id>
C15802

> <Synonyms>
6-Deoxocastasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Deoxocastasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11471

> <Molecular_Formula>
C28H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.37091

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   25.8973  -22.9482    0.0000 C   0  0  1  0  0  0
   25.8973  -24.3212    0.0000 C   0  0  2  0  0  0
   27.0861  -25.0076    0.0000 C   0  0
   28.2752  -24.3212    0.0000 C   0  0  1  0  0  0
   28.2752  -22.9482    0.0000 C   0  0  2  0  0  0
   27.0861  -22.2615    0.0000 C   0  0
   29.4642  -25.0076    0.0000 C   0  0  2  0  0  0
   30.6529  -24.3212    0.0000 C   0  0
   30.6529  -22.9482    0.0000 C   0  0  2  0  0  0
   29.4642  -22.2615    0.0000 C   0  0  2  0  0  0
   31.8421  -22.2615    0.0000 C   0  0
   31.8421  -20.8888    0.0000 C   0  0  2  0  0  0
   30.6529  -20.2024    0.0000 C   0  0
   29.4642  -20.8888    0.0000 C   0  0
   34.2201  -22.2615    0.0000 C   0  0
   34.2201  -20.8888    0.0000 C   0  0
   33.0311  -20.2024    0.0000 C   0  0  2  0  0  0
   33.0311  -18.8294    0.0000 C   0  0  1  0  0  0
   34.2240  -18.1407    0.0000 C   0  0  2  0  0  0
   35.3983  -18.8189    0.0000 C   0  0  1  0  0  0
   36.5616  -18.1471    0.0000 C   0  0  2  0  0  0
   37.7304  -18.8223    0.0000 C   0  0
   37.7304  -20.2021    0.0000 C   0  0
   28.2752  -21.5751    0.0000 C   0  0
   31.8421  -19.5163    0.0000 C   0  0
   31.8421  -18.1429    0.0000 C   0  0
   38.9193  -18.1357    0.0000 C   0  0
   34.2241  -16.7379    0.0000 O   0  0
   35.3980  -20.2341    0.0000 O   0  0
   24.7027  -25.0106    0.0000 O   0  0
   24.7046  -22.2600    0.0000 O   0  0
   29.4642  -26.4076    0.0000 O   0  0
   36.5616  -16.7471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
 20 29  1  1
  2 30  1  6
  1 31  1  6
  7 32  1  6
 21 33  1  1
M  END
> <Source_Id>
C15803

> <Synonyms>
6alpha-Hydroxy-castasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-Hydroxy-castasterone

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11472

> <Molecular_Formula>
C28H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.365825

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   20.9626  -16.4874    0.0000 C   0  0
   19.7641  -15.7945    0.0000 C   0  0
   22.1673  -15.7820    0.0000 C   0  0
   20.9751  -17.8731    0.0000 C   0  0
   18.5719  -16.4936    0.0000 C   0  0  2  0  0  0
   19.7516  -14.4089    0.0000 C   0  0
   22.1737  -14.3964    0.0000 C   0  0  2  0  0  0
   24.5769  -15.7945    0.0000 C   0  0
   19.7705  -18.5598    0.0000 C   0  0
   18.5719  -17.8668    0.0000 C   0  0  1  0  0  0
   17.3857  -15.8134    0.0000 C   0  0
   18.5657  -15.1954    0.0000 C   0  0
   20.9565  -13.7034    0.0000 C   0  0
   23.3783  -13.6972    0.0000 C   0  0
   22.1673  -13.0356    0.0000 C   0  0
   24.5769  -14.4025    0.0000 C   0  0
   17.3857  -18.5598    0.0000 C   0  0  2  0  0  0
   16.2061  -16.4936    0.0000 C   0  0
   23.3845  -12.3427    0.0000 C   0  0  1  0  0  0
   16.2061  -17.8668    0.0000 C   0  0  2  0  0  0
   24.5581  -11.6685    0.0000 C   0  0
   22.2111  -11.6560    0.0000 C   0  0
   15.0264  -18.5411    0.0000 O   0  0
   25.7316  -12.3490    0.0000 C   0  0
   26.9113  -11.6747    0.0000 C   0  0
   28.0848  -12.3552    0.0000 C   0  0
   29.2645  -11.6810    0.0000 C   0  0
   28.0785  -13.7159    0.0000 C   0  0
   16.1739  -19.2594    0.0000 C   0  0
   17.3857  -19.9591    0.0000 C   0  0
   16.1739  -20.6587    0.0000 O   0  0
   18.5976  -20.6587    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
  7 13  1  0
 10  9  1  1
 14 16  1  0
 18 20  1  0
 17 29  1  1
 17 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source_Id>
C15808
HMDB01181

> <Synonyms>
4alpha-Methylzymosterol-4-carboxylate
 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4alpha-Methylzymosterol-4-carboxylate

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(=O)O

> <MMDid>
11473

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   21.9784  -18.6704    0.0000 C   0  0
   23.1307  -19.4270    0.0000 C   0  0
   20.7503  -19.3631    0.0000 O   0  0
   22.0018  -17.2679    0.0000 O   0  0
   23.1014  -20.8355    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
M  END
> <Source_Id>
C15809

> <Synonyms>
Iminoglycine
 Iminoacetic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Iminoglycine

> <Canonical_Smiles>
OC(=O)C=N

> <MMDid>
11474

> <Molecular_Formula>
C2H3NO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.016379

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   20.9730  -16.8458    0.0000 C   0  0
   19.7739  -16.1525    0.0000 C   0  0
   22.1783  -16.1400    0.0000 C   0  0
   20.9855  -18.2322    0.0000 C   0  0
   18.5811  -16.8520    0.0000 C   0  0  2  0  0  0
   19.7614  -14.7662    0.0000 C   0  0
   22.1847  -14.7537    0.0000 C   0  0  2  0  0  0
   24.5891  -16.1525    0.0000 C   0  0
   19.7803  -18.9192    0.0000 C   0  0
   18.5811  -18.2259    0.0000 C   0  0  1  0  0  0
   17.3944  -16.1714    0.0000 C   0  0
   18.5749  -15.5531    0.0000 C   0  0
   20.9669  -14.0604    0.0000 C   0  0
   23.3899  -14.0542    0.0000 C   0  0
   22.1783  -13.3923    0.0000 C   0  0
   24.5891  -14.7598    0.0000 C   0  0
   17.3944  -18.9192    0.0000 C   0  0
   16.2142  -16.8520    0.0000 C   0  0
   23.3961  -12.6990    0.0000 C   0  0  1  0  0  0
   16.2142  -18.2259    0.0000 C   0  0
   24.5703  -12.0245    0.0000 C   0  0
   22.2222  -12.0120    0.0000 C   0  0
   15.0339  -18.9005    0.0000 O   0  0
   25.7444  -12.7053    0.0000 C   0  0
   26.9247  -12.0307    0.0000 C   0  0
   28.0988  -12.7115    0.0000 C   0  0
   29.2791  -12.0370    0.0000 C   0  0
   28.0925  -14.0729    0.0000 C   0  0
   17.3934  -20.2938    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
  7 13  1  0
 10  9  1  1
 14 16  1  0
 18 20  1  0
 17 29  1  0
M  END
> <Source_Id>
C15816
HMDB06923

> <Synonyms>
3-Keto-4-methylzymosterol
3-Keto-4-methylzymosterol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Keto-4-methylzymosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)[C@@H]4CC3

> <MMDid>
11475

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 57 62  0  0  0  0            999 V2000
   36.7911  -19.9293    0.0000 C   0  0
   35.5477  -20.4717    0.0000 C   0  0
   36.8855  -18.5739    0.0000 N   0  0
   38.1233  -20.4420    0.0000 C   0  0
   34.2681  -19.9609    0.0000 C   0  0
   38.2058  -18.2590    0.0000 C   0  0
   38.9324  -19.4068    0.0000 C   0  0
   33.0612  -20.5665    0.0000 C   0  0
   34.0535  -18.6102    0.0000 N   0  0
   38.6935  -17.0390    0.0000 C   0  0
   33.9590  -15.6825    0.0000 N   0  0
   32.0906  -19.6614    0.0000 C   0  0
   32.7216  -18.3898    0.0000 C   0  0
   38.1941  -15.8203    0.0000 C   0  0
   34.1317  -14.3320    0.0000 C   0  0
   32.6085  -15.9206    0.0000 C   0  0
   32.1805  -17.1885    0.0000 C   0  0
   38.8065  -14.5885    0.0000 C   0  0
   36.8494  -15.6114    0.0000 N   0  0
   32.9000  -13.7558    0.0000 C   0  0
   35.3635  -13.6730    0.0000 C   0  0
   31.9671  -14.7308    0.0000 C   0  0
   37.8372  -13.6486    0.0000 C   0  0
   36.6300  -14.2796    0.0000 C   0  0
   32.8884  -12.3819    0.0000 C   0  0
   30.5990  -14.7308    0.0000 C   0  0
   37.8256  -12.2745    0.0000 C   0  0
   34.0729  -11.6813    0.0000 C   0  0
   40.1630  -14.3629    0.0000 C   0  0
   41.0778  -15.4740    0.0000 C   0  0
   38.0862  -21.8863    0.0000 C   0  0
   39.3279  -22.6368    0.0000 C   0  0
   39.2914  -24.0799    0.0000 C   0  0
   40.5329  -24.8305    0.0000 O   0  0
   38.0274  -24.7795    0.0000 O   0  0
   33.0061  -21.9113    0.0000 C   0  0
   31.8085  -22.5431    0.0000 C   0  0
   31.7535  -23.8878    0.0000 C   0  0
   30.5559  -24.5125    0.0000 O   0  0
   32.8892  -24.6147    0.0000 O   0  0
   30.6485  -19.7277    0.0000 C   0  0
   40.2412  -19.4700    0.0000 C   0  0
   35.3809  -17.1294    0.0000 Fe  0  2
   31.6817  -11.7003    0.0000 S   0  0
   31.6680  -10.2906    0.0000 C   0  0
   30.4275   -9.5901    0.0000 C   0  0
   29.2386  -10.2918    0.0000 N   0  0
   30.4141   -8.1905    0.0000 C   0  0
   29.1692   -7.4871    0.0000 O   0  0
   31.5945   -7.4936    0.0000 O   0  0
   40.6605  -13.0350    0.0000 S   0  0
   42.0531  -12.8031    0.0000 C   0  0
   42.5442  -11.4928    0.0000 C   0  0
   43.9426  -11.2601    0.0000 C   0  0
   41.6549  -10.4120    0.0000 N   0  0
   44.8439  -12.3556    0.0000 O   0  0
   44.4330   -9.9523    0.0000 O   0  0
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 29 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 54 56  2  0
 54 57  1  0
M  CHG  1  43   2
M  END
> <Source_Id>
C15817

> <Synonyms>
Heme C

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Heme C

> <Canonical_Smiles>
CC(SCC(N)C(=O)O)C1=C(C)\C\2=C\c3c(C(C)SCC(N)C(=O)O)c(C)c4\C=C\5/N=C(\C=C\6/N([Fe+2]n34)\C(=C/C1=N2)\C(=C6CCC(=O)O)C)C(=C5C)CCC(=O)O

> <MMDid>
11476

> <Molecular_Formula>
C40H46FeN6O8S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
856.2225688

$$$$

  SciTegic01210910592D

 90 95  0  0  1  0            999 V2000
   28.5600  -20.0200    0.0000 Na  0  3
   31.0800  -26.7400    0.0000 N   0  0
   31.0800  -25.3400    0.0000 C   0  0  1  0  0  0
   29.6800  -27.0900    0.0000 C   0  0
   29.0500  -25.9000    0.0000 C   0  0  1  0  0  0
   29.8200  -24.7800    0.0000 C   0  0
   27.6500  -25.8300    0.0000 O   0  0
   32.2000  -27.3700    0.0000 C   0  0
   33.4600  -26.7400    0.0000 C   0  0
   34.5800  -27.3700    0.0000 N   0  0
   35.7700  -26.7400    0.0000 C   0  0
   36.9600  -27.3700    0.0000 C   0  0  2  0  0  0
   38.0800  -26.7400    0.0000 C   0  0
   39.2700  -27.3700    0.0000 C   0  0  2  0  0  0
   40.4600  -26.7400    0.0000 C   0  0
   41.6500  -27.3700    0.0000 N   0  0
   42.7700  -26.7400    0.0000 C   0  0
   31.7100  -28.4900    0.0000 O   0  0
   42.7700  -25.3400    0.0000 C   0  0  1  0  0  0
   33.4600  -28.0000    0.0000 C   0  0  2  0  0  0
   35.7700  -28.0000    0.0000 O   0  0
   36.9600  -31.9900    0.0000 N   0  0
   40.4600  -28.1400    0.0000 O   0  0
   43.9600  -27.3000    0.0000 O   0  0
   41.6500  -24.6400    0.0000 N   0  0
   40.4600  -25.3400    0.0000 C   0  0
   39.3400  -24.6400    0.0000 C   0  0  1  0  0  0
   38.1500  -25.3400    0.0000 N   0  0
   36.9600  -24.6400    0.0000 C   0  0
   35.8400  -25.3400    0.0000 C   0  0
   34.6500  -24.6400    0.0000 N   0  0
   33.6000  -25.3400    0.0000 C   0  0
   43.8200  -24.4300    0.0000 C   0  0  2  0  0  0
   43.1900  -23.1700    0.0000 C   0  0
   41.9300  -23.3100    0.0000 C   0  0
   33.3200  -24.2200    0.0000 O   0  0
   40.4600  -24.0100    0.0000 O   0  0
   36.9600  -23.5200    0.0000 O   0  0
   34.1600  -29.1900    0.0000 O   0  0
   32.7600  -29.1900    0.0000 C   0  0
   45.0800  -24.6400    0.0000 O   0  0
   43.8900  -22.0500    0.0000 C   0  0
   39.3400  -22.8200    0.0000 C   0  0  1  0  0  0
   40.2500  -21.9100    0.0000 C   0  0
   40.2500  -20.5100    0.0000 C   0  0
   38.3600  -21.9100    0.0000 O   0  0
   41.2300  -19.5300    0.0000 O   0  0
   39.3400  -19.5300    0.0000 N   0  0
   35.8400  -24.0100    0.0000 C   0  0  2  0  0  0
   36.1900  -22.6800    0.0000 O   0  0
   35.1400  -22.8200    0.0000 C   0  0  1  0  0  0
   33.8100  -22.8200    0.0000 O   0  0
   35.1400  -21.4900    0.0000 C   0  0
   36.3300  -20.7900    0.0000 C   0  0
   36.3300  -19.4600    0.0000 C   0  0
   35.1400  -18.7600    0.0000 C   0  0
   34.0200  -19.4600    0.0000 C   0  0
   34.0200  -20.7900    0.0000 C   0  0
   35.1400  -17.3600    0.0000 O   0  0
   32.8300  -18.7600    0.0000 O   0  0
   31.7100  -19.4600    0.0000 S   0  0
   30.5200  -18.7600    0.0000 O   0  0
   31.7100  -20.7900    0.0000 O   0  0
   30.5200  -20.0900    0.0000 O   0  5
   38.0800  -32.6200    0.0000 C   0  0
   39.3400  -31.9900    0.0000 C   0  0
   38.0800  -34.0200    0.0000 O   0  0
   40.4600  -32.6200    0.0000 C   0  0
   41.7200  -31.9900    0.0000 C   0  0
   41.7200  -30.5900    0.0000 C   0  0
   40.4600  -29.8900    0.0000 C   0  0
   39.3400  -30.5900    0.0000 C   0  0
   39.3400  -28.7700    0.0000 O   0  0
   42.8400  -29.8900    0.0000 C   0  0
   44.1000  -30.4500    0.0000 C   0  0
   45.0100  -29.4700    0.0000 C   0  0
   44.3800  -28.2800    0.0000 O   0  0
   42.9800  -28.5600    0.0000 N   0  0
   46.2000  -30.1000    0.0000 C   0  0
   46.2000  -31.5000    0.0000 C   0  0
   47.3200  -32.2000    0.0000 C   0  0
   48.5800  -31.5000    0.0000 C   0  0
   48.5800  -30.1000    0.0000 C   0  0
   47.3200  -29.4700    0.0000 C   0  0
   49.7700  -29.4700    0.0000 O   0  0
   50.8900  -30.1000    0.0000 C   0  0
   52.0800  -29.4700    0.0000 C   0  0
   53.2700  -30.1000    0.0000 C   0  0
   54.4600  -29.4700    0.0000 C   0  0
   55.6500  -30.1000    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  3  6  1  1
  5  7  1  6
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  2  0
 19 17  1  1
  9 20  1  0
 11 21  2  0
 12 22  1  6
 15 23  1  0
 17 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 19 33  1  0
 33 34  1  0
 34 35  1  0
 25 35  1  0
 32 36  2  0
 26 37  2  0
 29 38  2  0
 20 39  1  6
 20 40  1  0
 33 41  1  6
 34 42  1  0
 27 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  6
 45 47  2  0
 45 48  1  0
 30 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  0
 51 53  1  1
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 53 58  1  0
 56 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  2  0
 61 64  1  0
 22 65  1  0
 65 66  1  0
 65 67  2  0
 66 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 66 72  1  0
 14 73  1  6
 70 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 74 78  2  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 79 84  1  0
 79 76  1  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
M  CHG  2   1   1  64  -1
M  END
> <Source_Id>
C15819

> <Synonyms>
FK463
 Micafungin sodium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FK463

> <Canonical_Smiles>
[Na+].CCCCCOc1cccc(c1)c2onc(c2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)C(O)NC(=O)[C@@H]5[C@@H](O)C(C)CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(
=O)[O-])c7)[C@H](O)CC(=O)N

> <MMDid>
11477

> <Molecular_Formula>
C56H70N9NaO23S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1291.420302

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   25.0600  -26.6700    0.0000 C   0  0
   23.8700  -25.9700    0.0000 C   0  0
   22.6800  -26.6700    0.0000 C   0  0
   21.4200  -25.9700    0.0000 C   0  0
   20.2300  -26.6700    0.0000 N   0  0
   26.4600  -26.6700    0.0000 N   0  0
   27.6500  -27.3700    0.0000 C   0  0
   28.8400  -26.6700    0.0000 C   0  0
   30.1000  -27.3700    0.0000 C   0  0
   31.2900  -26.6700    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1  6  2  0
M  END
> <Source_Id>
C15853

> <Synonyms>
Dehydrospermidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dehydrospermidine

> <Canonical_Smiles>
NCCC\C=N\CCCN

> <MMDid>
11478

> <Molecular_Formula>
C7H17N3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.142247

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   14.0000  -27.0200    0.0000 C   0  0
   15.1900  -26.3200    0.0000 C   0  0
   16.3800  -27.0200    0.0000 C   0  0
   17.6400  -26.3200    0.0000 C   0  0
   18.8300  -27.0200    0.0000 C   0  0
   20.0200  -26.3200    0.0000 C   0  0
   21.2800  -27.0200    0.0000 C   0  0
   22.4700  -26.3200    0.0000 C   0  0
   23.6600  -27.0200    0.0000 C   0  0
   15.1900  -24.9200    0.0000 C   0  0
   20.0200  -24.9200    0.0000 C   0  0
   23.6600  -28.4200    0.0000 C   0  0
   22.4700  -29.1200    0.0000 C   0  0
   24.8500  -29.1200    0.0000 C   0  0
   26.0400  -28.4200    0.0000 C   0  0
   27.3000  -29.1200    0.0000 C   0  0
   28.4900  -28.4200    0.0000 C   0  0
   29.6800  -29.1200    0.0000 C   0  0
   30.8700  -28.4200    0.0000 C   0  0
   32.1300  -29.1200    0.0000 C   0  0
   33.3200  -28.4200    0.0000 C   0  0
   34.5100  -29.1200    0.0000 C   0  0
   35.7700  -28.4200    0.0000 C   0  0
   36.9600  -29.1200    0.0000 C   0  0
   38.1500  -28.4200    0.0000 C   0  0
   39.4100  -29.1200    0.0000 C   0  0
   40.6000  -28.4200    0.0000 C   0  0
   28.4900  -27.0200    0.0000 C   0  0
   34.5100  -30.5200    0.0000 C   0  0
   39.4100  -30.5200    0.0000 C   0  0
   40.6000  -31.2200    0.0000 C   0  0
   41.7900  -30.5200    0.0000 C   0  0
   42.9800  -31.2200    0.0000 C   0  0
   44.1700  -30.5200    0.0000 C   0  0
   45.4300  -31.2200    0.0000 C   0  0
   46.6200  -30.5200    0.0000 C   0  0
   47.8100  -31.2200    0.0000 C   0  0
   49.0700  -30.5200    0.0000 C   0  0
   42.9800  -32.6200    0.0000 C   0  0
   47.8100  -32.6200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17 28  1  0
 22 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 39  1  0
 37 40  1  0
M  END
> <Source_Id>
C15857
HMDB03063

> <Synonyms>
9,9'-Di-cis-zeta-carotene
(9-cis,9'-cis)-7,7',8,8'-tetrahydro-y,y-Carotene

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9,9'-Di-cis-zeta-carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\CC\C=C(/C)\CCC=C(C)C)/C)\C)\C)C

> <MMDid>
11479

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.2195  -24.9069    0.0000 C   0  0
   16.4120  -24.2054    0.0000 C   0  0
   17.6045  -24.9069    0.0000 C   0  0
   18.8671  -24.2054    0.0000 C   0  0
   20.0597  -24.9069    0.0000 C   0  0
   21.2522  -24.2054    0.0000 C   0  0
   22.5148  -24.9069    0.0000 C   0  0
   23.7073  -24.2054    0.0000 C   0  0
   24.8998  -24.9069    0.0000 C   0  0
   16.4120  -22.8025    0.0000 C   0  0
   21.2522  -22.8025    0.0000 C   0  0
   24.8998  -26.3098    0.0000 C   0  0
   23.7073  -27.0113    0.0000 C   0  0
   26.0923  -27.0113    0.0000 C   0  0
   27.2848  -26.3098    0.0000 C   0  0
   28.5475  -27.0113    0.0000 C   0  0
   29.7400  -26.3098    0.0000 C   0  0
   30.9325  -27.0113    0.0000 C   0  0
   32.1250  -26.3098    0.0000 C   0  0
   33.3877  -27.0113    0.0000 C   0  0
   34.5802  -26.3098    0.0000 C   0  0
   35.7727  -27.0113    0.0000 C   0  0
   37.0353  -26.3098    0.0000 C   0  0
   38.2278  -27.0113    0.0000 C   0  0
   39.4203  -26.3098    0.0000 C   0  0
   40.6830  -27.0113    0.0000 C   0  0
   41.8755  -26.3098    0.0000 C   0  0
   29.7400  -24.9069    0.0000 C   0  0
   35.7727  -28.4143    0.0000 C   0  0
   40.6830  -28.4143    0.0000 C   0  0
   41.8755  -29.1157    0.0000 C   0  0
   43.0680  -28.4143    0.0000 C   0  0
   44.2605  -29.1157    0.0000 C   0  0
   45.4530  -28.4143    0.0000 C   0  0
   46.7157  -29.1157    0.0000 C   0  0
   47.9082  -28.4143    0.0000 C   0  0
   49.1007  -29.1157    0.0000 C   0  0
   50.3633  -28.4143    0.0000 C   0  0
   44.2605  -30.5187    0.0000 C   0  0
   49.1007  -30.5187    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
  6 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17 28  1  0
 22 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 39  1  0
 37 40  1  0
M  END
> <Source_Id>
C15858

> <Synonyms>
7,9,7',9'-Tetra-cis-lycopene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,9,7',9'-Tetra-cis-lycopene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)\CCC=C(C)C)\C)/C)\C)C

> <MMDid>
11480

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
   18.8110  -26.6891    0.0000 C   0  0
   20.0255  -25.9885    0.0000 C   0  0
   21.2398  -26.6891    0.0000 C   0  0
   22.4542  -25.9885    0.0000 C   0  0
   23.6688  -26.6891    0.0000 C   0  0
   24.8831  -25.9885    0.0000 C   0  0
   26.0975  -26.6891    0.0000 C   0  0
   27.3119  -25.9885    0.0000 C   0  0
   28.5263  -26.6891    0.0000 C   0  0
   29.7407  -25.9885    0.0000 C   0  0
   30.9552  -26.6891    0.0000 C   0  0
   32.1696  -25.9885    0.0000 C   0  0
   33.3839  -26.6891    0.0000 C   0  0
   34.5984  -25.9885    0.0000 C   0  0
   35.8128  -26.6891    0.0000 C   0  0
   37.0271  -25.9885    0.0000 C   0  0
   38.2416  -26.6891    0.0000 C   0  0
   39.4560  -25.9885    0.0000 C   0  0
   40.6704  -26.6891    0.0000 C   0  0
   41.8849  -25.9885    0.0000 C   0  0
   43.0992  -26.6891    0.0000 C   0  0
   44.3136  -25.9885    0.0000 C   0  0
   45.5280  -26.6891    0.0000 C   0  0
   46.7424  -25.9885    0.0000 C   0  0
   47.9569  -26.6891    0.0000 C   0  0
   49.1246  -25.9885    0.0000 C   0  0
   22.4542  -24.5873    0.0000 C   0  0
   27.3119  -24.5873    0.0000 C   0  0
   38.2416  -28.0905    0.0000 C   0  0
   43.0992  -28.0905    0.0000 C   0  0
   47.9569  -28.0905    0.0000 O   0  0
   17.5956  -25.9826    0.0000 C   0  0
   16.3804  -26.6794    0.0000 C   0  0
   16.3762  -28.0803    0.0000 C   0  0
   17.5916  -28.7868    0.0000 C   0  0
   18.8069  -28.0900    0.0000 C   0  0
   18.5762  -25.0020    0.0000 C   0  0
   16.6150  -25.0020    0.0000 C   0  0
   20.0173  -28.7937    0.0000 C   0  0
   33.3783  -28.0839    0.0000 C   0  0
   49.3092  -27.0514    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 25 41  1  0
M  END
> <Source_Id>
C15859
LMPR01070118

> <Synonyms>
1'-Hydroxy-gamma-carotene
LMPR01070118

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1'-Hydroxy-gamma-carotene

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)\CCCC(C)(C)O

> <MMDid>
11481

> <Molecular_Formula>
C40H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.448765

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
   18.7409  -26.6890    0.0000 C   0  0
   19.9554  -25.9884    0.0000 C   0  0
   21.1697  -26.6890    0.0000 C   0  0
   22.3841  -25.9884    0.0000 C   0  0
   23.5987  -26.6890    0.0000 C   0  0
   24.8130  -25.9884    0.0000 C   0  0
   26.0274  -26.6890    0.0000 C   0  0
   27.2418  -25.9884    0.0000 C   0  0
   28.4562  -26.6890    0.0000 C   0  0
   29.6706  -25.9884    0.0000 C   0  0
   30.8851  -26.6890    0.0000 C   0  0
   32.0995  -25.9884    0.0000 C   0  0
   33.3138  -26.6890    0.0000 C   0  0
   34.5283  -25.9884    0.0000 C   0  0
   35.7427  -26.6890    0.0000 C   0  0
   36.9569  -25.9884    0.0000 C   0  0
   38.1714  -26.6890    0.0000 C   0  0
   39.3858  -25.9884    0.0000 C   0  0
   40.6002  -26.6890    0.0000 C   0  0
   41.8147  -25.9884    0.0000 C   0  0
   43.0290  -26.6890    0.0000 C   0  0
   44.2434  -25.9884    0.0000 C   0  0
   45.4578  -26.6890    0.0000 C   0  0
   46.6722  -25.9884    0.0000 C   0  0
   47.8867  -26.6890    0.0000 C   0  0
   49.0544  -25.9884    0.0000 C   0  0
   22.3841  -24.5872    0.0000 C   0  0
   27.2418  -24.5872    0.0000 C   0  0
   38.1714  -28.0904    0.0000 C   0  0
   43.0290  -28.0904    0.0000 C   0  0
   47.8867  -28.0904    0.0000 O   0  0
   17.5255  -25.9825    0.0000 C   0  0
   16.3103  -26.6793    0.0000 C   0  0
   16.3061  -28.0802    0.0000 C   0  0
   17.5215  -28.7867    0.0000 C   0  0
   18.7368  -28.0899    0.0000 C   0  0
   18.5061  -25.0019    0.0000 C   0  0
   16.5449  -25.0019    0.0000 C   0  0
   19.9472  -28.7936    0.0000 C   0  0
   33.3082  -28.0838    0.0000 C   0  0
   49.2390  -27.0513    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 25 41  1  0
M  END
> <Source_Id>
C15860

> <Synonyms>
1'-Hydroxytorulene
 Myxocoxanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1'-Hydroxytorulene

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)\C=C\CC(C)(C)O

> <MMDid>
11482

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 52 53  0  0  1  0            999 V2000
   15.4000  -20.0200    0.0000 C   0  0
   16.5900  -19.3200    0.0000 C   0  0
   17.7800  -20.0200    0.0000 C   0  0
   19.0400  -19.3200    0.0000 C   0  0
   20.2300  -20.0200    0.0000 C   0  0
   21.4200  -19.3200    0.0000 C   0  0
   22.6800  -20.0200    0.0000 C   0  0
   23.8700  -19.3200    0.0000 C   0  0
   25.1300  -20.0200    0.0000 C   0  0
   26.3200  -19.3200    0.0000 C   0  0
   27.5100  -20.0200    0.0000 C   0  0
   28.7700  -19.3200    0.0000 C   0  0
   29.9600  -20.0200    0.0000 C   0  0
   31.1500  -19.3200    0.0000 C   0  0
   32.4100  -20.0200    0.0000 C   0  0
   33.6000  -19.3200    0.0000 C   0  0
   34.7900  -20.0200    0.0000 C   0  0
   36.0500  -19.3200    0.0000 C   0  0
   37.2400  -20.0200    0.0000 C   0  0
   38.4300  -19.3200    0.0000 C   0  0
   39.6900  -20.0200    0.0000 C   0  0
   40.8800  -19.3200    0.0000 C   0  0
   42.0700  -20.0200    0.0000 C   0  0
   43.3300  -19.3200    0.0000 C   0  0
   44.5200  -20.0200    0.0000 C   0  0
   45.7100  -19.3200    0.0000 C   0  0
   19.0400  -17.9200    0.0000 C   0  0
   23.8700  -17.9200    0.0000 C   0  0
   34.7900  -21.4200    0.0000 C   0  0
   39.6900  -21.4200    0.0000 C   0  0
   44.5200  -21.4200    0.0000 O   0  0
   14.1400  -19.3200    0.0000 C   0  0
   12.9500  -20.0200    0.0000 C   0  0
   12.9500  -21.4200    0.0000 C   0  0
   14.1400  -22.1200    0.0000 C   0  0
   15.4000  -21.4200    0.0000 C   0  0
   15.1200  -18.3400    0.0000 C   0  0
   13.1600  -18.3400    0.0000 C   0  0
   16.5900  -22.1200    0.0000 C   0  0
   29.9600  -21.4200    0.0000 C   0  0
   45.8500  -20.3700    0.0000 C   0  0
   44.5282  -22.8006    0.0000 C   0  0  2  0  0  0
   43.3859  -23.4818    0.0000 O   0  0
   43.3942  -24.8624    0.0000 C   0  0  1  0  0  0
   44.6407  -25.5860    0.0000 C   0  0  2  0  0  0
   45.7830  -24.9049    0.0000 C   0  0  1  0  0  0
   45.7389  -23.4642    0.0000 C   0  0  1  0  0  0
   42.1316  -25.6152    0.0000 C   0  0
   42.1757  -27.0559    0.0000 O   0  0
   44.6490  -26.9666    0.0000 O   0  0
   46.9937  -25.5684    0.0000 O   0  0
   47.0015  -22.7113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 25 41  1  0
 42 31  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 44 48  1  1
 48 49  1  0
 45 50  1  6
 46 51  1  1
 47 52  1  6
M  END
> <Source_Id>
C15861

> <Synonyms>
1'-Hydroxy-gamma-carotene glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1'-Hydroxy-gamma-carotene glucoside

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
11483

> <Molecular_Formula>
C46H68O6

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.50159

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   12.3674  -20.4928    0.0000 C   0  0
   13.5810  -19.7926    0.0000 C   0  0
   14.7947  -20.4928    0.0000 C   0  0
   16.0085  -19.7926    0.0000 C   0  0
   17.2221  -20.4928    0.0000 C   0  0
   18.4358  -19.7926    0.0000 C   0  0
   19.6495  -20.4928    0.0000 C   0  0
   20.8632  -19.7926    0.0000 C   0  0
   22.0769  -20.4928    0.0000 C   0  0
   23.2906  -19.7926    0.0000 C   0  0
   24.5043  -20.4928    0.0000 C   0  0
   25.7179  -19.7926    0.0000 C   0  0
   26.9317  -20.4928    0.0000 C   0  0
   28.1454  -19.7926    0.0000 C   0  0
   29.3590  -20.4928    0.0000 C   0  0
   30.5728  -19.7926    0.0000 C   0  0
   31.7864  -20.4928    0.0000 C   0  0
   33.0001  -19.7926    0.0000 C   0  0
   34.2138  -20.4928    0.0000 C   0  0
   35.4275  -19.7926    0.0000 C   0  0
   36.6412  -20.4928    0.0000 C   0  0
   37.8549  -19.7926    0.0000 C   0  0
   39.0686  -20.4928    0.0000 C   0  0
   40.2822  -19.7926    0.0000 C   0  0
   41.4960  -20.4928    0.0000 C   0  0
   42.7097  -19.7926    0.0000 C   0  0
   43.9233  -20.4928    0.0000 C   0  0
   45.0904  -19.7926    0.0000 C   0  0
   46.3040  -20.4928    0.0000 C   0  0
   47.5178  -19.7926    0.0000 C   0  0
   48.7315  -20.4928    0.0000 C   0  0
   49.9451  -19.7926    0.0000 C   0  0
   13.5810  -18.3922    0.0000 C   0  0
   18.4358  -18.3922    0.0000 C   0  0
   23.2906  -18.3922    0.0000 C   0  0
   28.1454  -18.3922    0.0000 C   0  0
   34.2138  -21.8932    0.0000 C   0  0
   39.0686  -21.8932    0.0000 C   0  0
   43.9233  -21.8932    0.0000 C   0  0
   48.7315  -21.8932    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
M  END
> <Source_Id>
C15867
LMPR01070087

> <Synonyms>
3,4-Dehydrolycopene
 3,4-Didehydrolycopene
LMPR01070087

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dehydrolycopene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C)\C)\C)\C)C

> <MMDid>
11484

> <Molecular_Formula>
C40H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.42255

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   12.3675  -20.4929    0.0000 C   0  0
   13.5811  -19.7927    0.0000 C   0  0
   14.7948  -20.4929    0.0000 C   0  0
   16.0086  -19.7927    0.0000 C   0  0
   17.2222  -20.4929    0.0000 C   0  0
   18.4359  -19.7927    0.0000 C   0  0
   19.6496  -20.4929    0.0000 C   0  0
   20.8633  -19.7927    0.0000 C   0  0
   22.0770  -20.4929    0.0000 C   0  0
   23.2907  -19.7927    0.0000 C   0  0
   24.5044  -20.4929    0.0000 C   0  0
   25.7180  -19.7927    0.0000 C   0  0
   26.9318  -20.4929    0.0000 C   0  0
   28.1455  -19.7927    0.0000 C   0  0
   29.3592  -20.4929    0.0000 C   0  0
   30.5730  -19.7927    0.0000 C   0  0
   31.7866  -20.4929    0.0000 C   0  0
   33.0003  -19.7927    0.0000 C   0  0
   34.2140  -20.4929    0.0000 C   0  0
   35.4277  -19.7927    0.0000 C   0  0
   36.6414  -20.4929    0.0000 C   0  0
   37.8551  -19.7927    0.0000 C   0  0
   39.0688  -20.4929    0.0000 C   0  0
   40.2824  -19.7927    0.0000 C   0  0
   41.4962  -20.4929    0.0000 C   0  0
   42.7099  -19.7927    0.0000 C   0  0
   43.9235  -20.4929    0.0000 C   0  0
   45.0906  -19.7927    0.0000 C   0  0
   46.3042  -20.4929    0.0000 C   0  0
   47.5180  -19.7927    0.0000 C   0  0
   48.7318  -20.4929    0.0000 C   0  0
   49.9454  -19.7927    0.0000 C   0  0
   13.5811  -18.3923    0.0000 O   0  0
   18.4359  -18.3923    0.0000 C   0  0
   23.2907  -18.3923    0.0000 C   0  0
   28.1455  -18.3923    0.0000 C   0  0
   34.2140  -21.8933    0.0000 C   0  0
   39.0688  -21.8933    0.0000 C   0  0
   43.9235  -21.8933    0.0000 C   0  0
   48.7318  -21.8933    0.0000 C   0  0
   12.3687  -19.0927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
M  END
> <Source_Id>
C15870
LMPR01070114

> <Synonyms>
Rhodopin
 1-Hydroxylycopene
LMPR01070114

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rhodopin

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)\C)C

> <MMDid>
11485

> <Molecular_Formula>
C40H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.448765

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   12.3675  -20.4929    0.0000 C   0  0
   13.5811  -19.7927    0.0000 C   0  0
   14.7948  -20.4929    0.0000 C   0  0
   16.0086  -19.7927    0.0000 C   0  0
   17.2222  -20.4929    0.0000 C   0  0
   18.4359  -19.7927    0.0000 C   0  0
   19.6496  -20.4929    0.0000 C   0  0
   20.8633  -19.7927    0.0000 C   0  0
   22.0770  -20.4929    0.0000 C   0  0
   23.2908  -19.7927    0.0000 C   0  0
   24.5045  -20.4929    0.0000 C   0  0
   25.7181  -19.7927    0.0000 C   0  0
   26.9319  -20.4929    0.0000 C   0  0
   28.1456  -19.7927    0.0000 C   0  0
   29.3593  -20.4929    0.0000 C   0  0
   30.5731  -19.7927    0.0000 C   0  0
   31.7867  -20.4929    0.0000 C   0  0
   33.0004  -19.7927    0.0000 C   0  0
   34.2141  -20.4929    0.0000 C   0  0
   35.4278  -19.7927    0.0000 C   0  0
   36.6415  -20.4929    0.0000 C   0  0
   37.8552  -19.7927    0.0000 C   0  0
   39.0689  -20.4929    0.0000 C   0  0
   40.2825  -19.7927    0.0000 C   0  0
   41.4963  -20.4929    0.0000 C   0  0
   42.7100  -19.7927    0.0000 C   0  0
   43.9236  -20.4929    0.0000 C   0  0
   45.0907  -19.7927    0.0000 C   0  0
   46.3043  -20.4929    0.0000 C   0  0
   47.5181  -19.7927    0.0000 C   0  0
   48.7319  -20.4929    0.0000 C   0  0
   49.9455  -19.7927    0.0000 C   0  0
   13.5811  -18.3923    0.0000 O   0  0
   18.4359  -18.3923    0.0000 C   0  0
   23.2908  -18.3923    0.0000 C   0  0
   28.1456  -18.3923    0.0000 C   0  0
   34.2141  -21.8933    0.0000 C   0  0
   39.0689  -21.8933    0.0000 C   0  0
   43.9236  -21.8933    0.0000 C   0  0
   48.7319  -21.8933    0.0000 C   0  0
   12.3687  -19.0927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
M  END
> <Source_Id>
C15874
LMPR01070115

> <Synonyms>
3,4-Dehydrorhodopin
 3,4-Didehydrorhodopin
LMPR01070115

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dehydrorhodopin

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O)\C)\C)\C)C

> <MMDid>
11486

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   12.3675  -20.4929    0.0000 C   0  0
   13.5811  -19.7927    0.0000 C   0  0
   14.7948  -20.4929    0.0000 C   0  0
   16.0086  -19.7927    0.0000 C   0  0
   17.2222  -20.4929    0.0000 C   0  0
   18.4359  -19.7927    0.0000 C   0  0
   19.6496  -20.4929    0.0000 C   0  0
   20.8633  -19.7927    0.0000 C   0  0
   22.0770  -20.4929    0.0000 C   0  0
   23.2908  -19.7927    0.0000 C   0  0
   24.5045  -20.4929    0.0000 C   0  0
   25.7181  -19.7927    0.0000 C   0  0
   26.9319  -20.4929    0.0000 C   0  0
   28.1456  -19.7927    0.0000 C   0  0
   29.3593  -20.4929    0.0000 C   0  0
   30.5731  -19.7927    0.0000 C   0  0
   31.7867  -20.4929    0.0000 C   0  0
   33.0004  -19.7927    0.0000 C   0  0
   34.2141  -20.4929    0.0000 C   0  0
   35.4278  -19.7927    0.0000 C   0  0
   36.6415  -20.4929    0.0000 C   0  0
   37.8552  -19.7927    0.0000 C   0  0
   39.0689  -20.4929    0.0000 C   0  0
   40.2825  -19.7927    0.0000 C   0  0
   41.4963  -20.4929    0.0000 C   0  0
   42.7100  -19.7927    0.0000 C   0  0
   43.9236  -20.4929    0.0000 C   0  0
   45.0907  -19.7927    0.0000 C   0  0
   46.3043  -20.4929    0.0000 C   0  0
   47.5181  -19.7927    0.0000 C   0  0
   48.7319  -20.4929    0.0000 C   0  0
   49.9455  -19.7927    0.0000 C   0  0
   13.5811  -18.3923    0.0000 O   0  0
   18.4359  -18.3923    0.0000 C   0  0
   23.2908  -18.3923    0.0000 C   0  0
   28.1456  -18.3923    0.0000 C   0  0
   34.2141  -21.8933    0.0000 C   0  0
   39.0689  -21.8933    0.0000 C   0  0
   43.9236  -21.8933    0.0000 C   0  0
   48.7319  -21.8933    0.0000 C   0  0
   12.3687  -19.0927    0.0000 C   0  0
   12.3687  -17.6923    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
M  END
> <Source_Id>
C15877
LMPR01070135

> <Synonyms>
Anhydrorhodovibrin
LMPR01070135

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Anhydrorhodovibrin

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
11487

> <Molecular_Formula>
C41H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.448765

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   12.3675  -20.8429    0.0000 C   0  0
   13.5811  -20.1427    0.0000 C   0  0
   14.7948  -20.8429    0.0000 C   0  0
   16.0086  -20.1427    0.0000 C   0  0
   17.2222  -20.8429    0.0000 C   0  0
   18.4359  -20.1427    0.0000 C   0  0
   19.6496  -20.8429    0.0000 C   0  0
   20.8633  -20.1427    0.0000 C   0  0
   22.0770  -20.8429    0.0000 C   0  0
   23.2908  -20.1427    0.0000 C   0  0
   24.5045  -20.8429    0.0000 C   0  0
   25.7181  -20.1427    0.0000 C   0  0
   26.9319  -20.8429    0.0000 C   0  0
   28.1456  -20.1427    0.0000 C   0  0
   29.3593  -20.8429    0.0000 C   0  0
   30.5731  -20.1427    0.0000 C   0  0
   31.7867  -20.8429    0.0000 C   0  0
   33.0004  -20.1427    0.0000 C   0  0
   34.2141  -20.8429    0.0000 C   0  0
   35.4278  -20.1427    0.0000 C   0  0
   36.6415  -20.8429    0.0000 C   0  0
   37.8552  -20.1427    0.0000 C   0  0
   39.0689  -20.8429    0.0000 C   0  0
   40.2825  -20.1427    0.0000 C   0  0
   41.4963  -20.8429    0.0000 C   0  0
   42.7100  -20.1427    0.0000 C   0  0
   43.9236  -20.8429    0.0000 C   0  0
   45.0908  -20.1427    0.0000 C   0  0
   46.3044  -20.8429    0.0000 C   0  0
   47.5182  -20.1427    0.0000 C   0  0
   48.7320  -20.8429    0.0000 C   0  0
   49.9456  -20.1427    0.0000 C   0  0
   13.5811  -18.7423    0.0000 O   0  0
   18.4359  -18.7423    0.0000 C   0  0
   23.2908  -18.7423    0.0000 C   0  0
   28.1456  -18.7423    0.0000 C   0  0
   34.2141  -22.2433    0.0000 C   0  0
   39.0689  -22.2433    0.0000 C   0  0
   43.9236  -22.2433    0.0000 C   0  0
   48.7320  -22.2433    0.0000 O   0  0
   12.3687  -19.4427    0.0000 C   0  0
   12.3687  -18.0423    0.0000 C   0  0
   50.0843  -21.2053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
M  END
> <Source_Id>
C15878
LMPR01070136

> <Synonyms>
Rhodovibrin
LMPR01070136

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Rhodovibrin

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)\C

> <MMDid>
11488

> <Molecular_Formula>
C41H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.45933

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   12.2975  -20.8429    0.0000 C   0  0
   13.5111  -20.1427    0.0000 C   0  0
   14.7248  -20.8429    0.0000 C   0  0
   15.9386  -20.1427    0.0000 C   0  0
   17.1522  -20.8429    0.0000 C   0  0
   18.3659  -20.1427    0.0000 C   0  0
   19.5796  -20.8429    0.0000 C   0  0
   20.7933  -20.1427    0.0000 C   0  0
   22.0070  -20.8429    0.0000 C   0  0
   23.2208  -20.1427    0.0000 C   0  0
   24.4345  -20.8429    0.0000 C   0  0
   25.6481  -20.1427    0.0000 C   0  0
   26.8619  -20.8429    0.0000 C   0  0
   28.0756  -20.1427    0.0000 C   0  0
   29.2893  -20.8429    0.0000 C   0  0
   30.5031  -20.1427    0.0000 C   0  0
   31.7167  -20.8429    0.0000 C   0  0
   32.9304  -20.1427    0.0000 C   0  0
   34.1441  -20.8429    0.0000 C   0  0
   35.3578  -20.1427    0.0000 C   0  0
   36.5715  -20.8429    0.0000 C   0  0
   37.7852  -20.1427    0.0000 C   0  0
   38.9989  -20.8429    0.0000 C   0  0
   40.2125  -20.1427    0.0000 C   0  0
   41.4263  -20.8429    0.0000 C   0  0
   42.6400  -20.1427    0.0000 C   0  0
   43.8536  -20.8429    0.0000 C   0  0
   45.0208  -20.1427    0.0000 C   0  0
   46.2344  -20.8429    0.0000 C   0  0
   47.4482  -20.1427    0.0000 C   0  0
   48.6620  -20.8429    0.0000 C   0  0
   49.8756  -20.1427    0.0000 C   0  0
   13.5111  -18.7423    0.0000 O   0  0
   18.3659  -18.7423    0.0000 C   0  0
   23.2208  -18.7423    0.0000 C   0  0
   28.0756  -18.7423    0.0000 C   0  0
   34.1441  -22.2433    0.0000 C   0  0
   38.9989  -22.2433    0.0000 C   0  0
   43.8536  -22.2433    0.0000 C   0  0
   48.6620  -22.2433    0.0000 O   0  0
   12.2987  -19.4427    0.0000 C   0  0
   12.2987  -18.0423    0.0000 C   0  0
   50.0143  -21.2053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
M  END
> <Source_Id>
C15879
LMPR01070137

> <Synonyms>
Hydroxyspirilloxanthin
 Monodemethyl spirilloxanthin
LMPR01070137

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxyspirilloxanthin

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O)\C)\C)\C

> <MMDid>
11489

> <Molecular_Formula>
C41H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.44368

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   12.2975  -20.8429    0.0000 C   0  0
   13.5111  -20.1427    0.0000 C   0  0
   14.7248  -20.8429    0.0000 C   0  0
   15.9386  -20.1427    0.0000 C   0  0
   17.1522  -20.8429    0.0000 C   0  0
   18.3659  -20.1427    0.0000 C   0  0
   19.5796  -20.8429    0.0000 C   0  0
   20.7933  -20.1427    0.0000 C   0  0
   22.0070  -20.8429    0.0000 C   0  0
   23.2208  -20.1427    0.0000 C   0  0
   24.4345  -20.8429    0.0000 C   0  0
   25.6481  -20.1427    0.0000 C   0  0
   26.8619  -20.8429    0.0000 C   0  0
   28.0756  -20.1427    0.0000 C   0  0
   29.2893  -20.8429    0.0000 C   0  0
   30.5031  -20.1427    0.0000 C   0  0
   31.7167  -20.8429    0.0000 C   0  0
   32.9304  -20.1427    0.0000 C   0  0
   34.1441  -20.8429    0.0000 C   0  0
   35.3578  -20.1427    0.0000 C   0  0
   36.5715  -20.8429    0.0000 C   0  0
   37.7852  -20.1427    0.0000 C   0  0
   38.9989  -20.8429    0.0000 C   0  0
   40.2125  -20.1427    0.0000 C   0  0
   41.4263  -20.8429    0.0000 C   0  0
   42.6400  -20.1427    0.0000 C   0  0
   43.8536  -20.8429    0.0000 C   0  0
   45.0208  -20.1427    0.0000 C   0  0
   46.2344  -20.8429    0.0000 C   0  0
   47.4482  -20.1427    0.0000 C   0  0
   48.6620  -20.8429    0.0000 C   0  0
   49.8756  -20.1427    0.0000 C   0  0
   13.5111  -18.7423    0.0000 O   0  0
   18.3659  -18.7423    0.0000 C   0  0
   23.2208  -18.7423    0.0000 C   0  0
   28.0756  -18.7423    0.0000 C   0  0
   34.1441  -22.2433    0.0000 C   0  0
   38.9989  -22.2433    0.0000 C   0  0
   43.8536  -22.2433    0.0000 C   0  0
   48.6620  -22.2433    0.0000 O   0  0
   12.2987  -19.4427    0.0000 C   0  0
   12.2987  -18.0423    0.0000 C   0  0
   50.0143  -21.2053    0.0000 C   0  0
   49.8744  -22.9433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
 40 44  1  0
M  END
> <Source_Id>
C15881
LMPR01070122

> <Synonyms>
Spirilloxanthin
LMPR01070122

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Spirilloxanthin

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC)\C)\C)\C

> <MMDid>
11490

> <Molecular_Formula>
C42H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.45933

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
   18.5028  -16.8984    0.0000 C   0  0
   19.6958  -16.2587    0.0000 C   0  0
   20.9195  -16.9721    0.0000 C   0  0
   22.1618  -16.3326    0.0000 C   0  0
   23.3733  -17.0581    0.0000 C   0  0
   22.2048  -14.9734    0.0000 C   0  0
   24.6033  -16.3326    0.0000 C   0  0
   25.7901  -17.0581    0.0000 C   0  0
   27.0323  -16.3694    0.0000 C   0  0
   28.2313  -17.1258    0.0000 C   0  0
   27.0323  -15.0166    0.0000 C   0  0
   29.4490  -16.4432    0.0000 C   0  0
   30.6359  -17.1935    0.0000 C   0  0
   31.8659  -16.4432    0.0000 C   0  0
   31.8659  -15.0903    0.0000 C   0  0
   33.0651  -17.1935    0.0000 C   0  0
   17.2676  -16.1700    0.0000 C   0  0
   16.0551  -16.8700    0.0000 C   0  0
   14.8427  -16.1700    0.0000 C   0  0
   13.6303  -16.8700    0.0000 C   0  0
   12.4178  -16.1700    0.0000 C   0  0
   11.2054  -16.8700    0.0000 C   0  0
   11.2054  -18.2700    0.0000 C   0  0
   12.4178  -18.9700    0.0000 C   0  0
   13.6303  -18.2700    0.0000 C   0  0
   12.4178  -14.7703    0.0000 O   0  0
    9.9889  -16.1677    0.0000 C   0  0
   12.4178  -20.3697    0.0000 O   0  0
   17.2740  -14.7701    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 24 28  1  0
 17 29  1  0
M  END
> <Source_Id>
C15882

> <Synonyms>
2-Methyl-6-phytylquinol
 2-Methyl-6-phytyl-1,4-hydroquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methyl-6-phytylquinol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\Cc1cc(O)cc(C)c1O)\C

> <MMDid>
11491

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
   19.1100  -15.4700    0.0000 C   0  0
   20.3000  -14.8400    0.0000 C   0  0
   21.5600  -15.5400    0.0000 C   0  0
   22.8200  -14.9100    0.0000 C   0  0
   24.0100  -15.6800    0.0000 C   0  0
   22.8200  -13.5800    0.0000 C   0  0
   25.2700  -14.9100    0.0000 C   0  0
   26.3900  -15.6800    0.0000 C   0  0
   27.6500  -14.9800    0.0000 C   0  0
   28.8400  -15.7500    0.0000 C   0  0
   27.6500  -13.6500    0.0000 C   0  0
   30.1000  -15.0500    0.0000 C   0  0
   31.2900  -15.8200    0.0000 C   0  0
   32.4800  -15.0500    0.0000 C   0  0
   32.4800  -13.7200    0.0000 C   0  0
   33.6700  -15.8200    0.0000 C   0  0
   17.9200  -14.7700    0.0000 C   0  0
   16.6600  -15.4700    0.0000 C   0  0
   15.4700  -14.7700    0.0000 C   0  0
   14.2800  -15.4700    0.0000 C   0  0
   13.0200  -14.7700    0.0000 C   0  0
   11.8300  -15.4700    0.0000 C   0  0
   11.8300  -16.8700    0.0000 C   0  0
   13.0200  -17.5700    0.0000 C   0  0
   14.2800  -16.8700    0.0000 C   0  0
   13.0200  -13.3700    0.0000 O   0  0
   10.6400  -14.7700    0.0000 C   0  0
   13.0200  -18.9700    0.0000 O   0  0
   17.9200  -13.3700    0.0000 C   0  0
   10.6147  -17.5651    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 24 28  1  0
 17 29  1  0
 23 30  1  0
M  END
> <Source_Id>
C15883

> <Synonyms>
2,3-Dimethyl-5-phytylquinol
 2,3-Dimethyl-5-phytyl-1,4-hydroquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dimethyl-5-phytylquinol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\Cc1cc(O)c(C)c(C)c1O)\C

> <MMDid>
11492

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   12.2975  -20.4929    0.0000 C   0  0
   13.5111  -19.7927    0.0000 C   0  0
   14.7248  -20.4929    0.0000 C   0  0
   15.9386  -19.7927    0.0000 C   0  0
   17.1522  -20.4929    0.0000 C   0  0
   18.3659  -19.7927    0.0000 C   0  0
   19.5796  -20.4929    0.0000 C   0  0
   20.7933  -19.7927    0.0000 C   0  0
   22.0070  -20.4929    0.0000 C   0  0
   23.2208  -19.7927    0.0000 C   0  0
   24.4345  -20.4929    0.0000 C   0  0
   25.6481  -19.7927    0.0000 C   0  0
   26.8619  -20.4929    0.0000 C   0  0
   28.0756  -19.7927    0.0000 C   0  0
   29.2893  -20.4929    0.0000 C   0  0
   30.5031  -19.7927    0.0000 C   0  0
   31.7167  -20.4929    0.0000 C   0  0
   32.9304  -19.7927    0.0000 C   0  0
   34.1441  -20.4929    0.0000 C   0  0
   35.3578  -19.7927    0.0000 C   0  0
   36.5715  -20.4929    0.0000 C   0  0
   37.7852  -19.7927    0.0000 C   0  0
   38.9989  -20.4929    0.0000 C   0  0
   40.2125  -19.7927    0.0000 C   0  0
   41.4263  -20.4929    0.0000 C   0  0
   42.6400  -19.7927    0.0000 C   0  0
   43.8536  -20.4929    0.0000 C   0  0
   45.0208  -19.7927    0.0000 C   0  0
   46.2344  -20.4929    0.0000 C   0  0
   47.4482  -19.7927    0.0000 C   0  0
   48.6620  -20.4929    0.0000 C   0  0
   49.8756  -19.7927    0.0000 C   0  0
   13.5111  -18.3923    0.0000 O   0  0
   18.3659  -18.3923    0.0000 C   0  0
   23.2208  -18.3923    0.0000 C   0  0
   28.0756  -18.3923    0.0000 C   0  0
   34.1441  -21.8933    0.0000 C   0  0
   38.9989  -21.8933    0.0000 C   0  0
   43.8536  -21.8933    0.0000 C   0  0
   48.6620  -21.8933    0.0000 O   0  0
   12.2987  -19.0927    0.0000 C   0  0
   12.2987  -17.6923    0.0000 C   0  0
   50.0143  -20.8553    0.0000 C   0  0
   49.8744  -22.5933    0.0000 C   0  0
   14.7251  -21.9098    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
 40 44  1  0
  3 45  2  0
M  END
> <Source_Id>
C15884
LMPR01070153

> <Synonyms>
2-Ketospirilloxanthin
LMPR01070153

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Ketospirilloxanthin

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC)\C)\C)\C

> <MMDid>
11493

> <Molecular_Formula>
C42H58O3

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.438595

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   12.2941  -20.4873    0.0000 C   0  0
   13.5074  -19.7873    0.0000 C   0  0
   14.7208  -20.4873    0.0000 C   0  0
   15.9342  -19.7873    0.0000 C   0  0
   17.1475  -20.4873    0.0000 C   0  0
   18.3609  -19.7873    0.0000 C   0  0
   19.5742  -20.4873    0.0000 C   0  0
   20.7876  -19.7873    0.0000 C   0  0
   22.0010  -20.4873    0.0000 C   0  0
   23.2144  -19.7873    0.0000 C   0  0
   24.4278  -20.4873    0.0000 C   0  0
   25.6411  -19.7873    0.0000 C   0  0
   26.8545  -20.4873    0.0000 C   0  0
   28.0679  -19.7873    0.0000 C   0  0
   29.2813  -20.4873    0.0000 C   0  0
   30.4947  -19.7873    0.0000 C   0  0
   31.7080  -20.4873    0.0000 C   0  0
   32.9214  -19.7873    0.0000 C   0  0
   34.1347  -20.4873    0.0000 C   0  0
   35.3481  -19.7873    0.0000 C   0  0
   36.5615  -20.4873    0.0000 C   0  0
   37.7748  -19.7873    0.0000 C   0  0
   38.9882  -20.4873    0.0000 C   0  0
   40.2015  -19.7873    0.0000 C   0  0
   41.4149  -20.4873    0.0000 C   0  0
   42.6283  -19.7873    0.0000 C   0  0
   43.8416  -20.4873    0.0000 C   0  0
   45.0084  -19.7873    0.0000 C   0  0
   46.2217  -20.4873    0.0000 C   0  0
   47.4352  -19.7873    0.0000 C   0  0
   48.6486  -20.4873    0.0000 C   0  0
   49.8619  -19.7873    0.0000 C   0  0
   13.5074  -18.3873    0.0000 O   0  0
   18.3609  -18.3873    0.0000 C   0  0
   23.2144  -18.3873    0.0000 C   0  0
   28.0679  -18.3873    0.0000 C   0  0
   34.1347  -21.8873    0.0000 C   0  0
   38.9882  -21.8873    0.0000 C   0  0
   43.8416  -21.8873    0.0000 C   0  0
   48.6486  -21.8873    0.0000 O   0  0
   12.2953  -19.0875    0.0000 C   0  0
   12.2953  -17.6874    0.0000 C   0  0
   50.0006  -20.8496    0.0000 C   0  0
   49.8607  -22.5871    0.0000 C   0  0
   14.7211  -21.9038    0.0000 O   0  0
   47.4352  -18.3873    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
 40 44  1  0
  3 45  2  0
 30 46  2  0
M  END
> <Source_Id>
C15885
LMPR01070154

> <Synonyms>
2,2'-Diketospirilloxanthin
LMPR01070154

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2,2'-Diketospirilloxanthin

> <Canonical_Smiles>
COC(C)(C)C(=O)\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC)\C)\C)\C

> <MMDid>
11494

> <Molecular_Formula>
C42H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.41786

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   12.3675  -20.4929    0.0000 C   0  0
   13.5811  -19.7927    0.0000 C   0  0
   14.7948  -20.4929    0.0000 C   0  0
   16.0086  -19.7927    0.0000 C   0  0
   17.2222  -20.4929    0.0000 C   0  0
   18.4359  -19.7927    0.0000 C   0  0
   19.6496  -20.4929    0.0000 C   0  0
   20.8633  -19.7927    0.0000 C   0  0
   22.0770  -20.4929    0.0000 C   0  0
   23.2907  -19.7927    0.0000 C   0  0
   24.5044  -20.4929    0.0000 C   0  0
   25.7180  -19.7927    0.0000 C   0  0
   26.9318  -20.4929    0.0000 C   0  0
   28.1455  -19.7927    0.0000 C   0  0
   29.3592  -20.4929    0.0000 C   0  0
   30.5730  -19.7927    0.0000 C   0  0
   31.7866  -20.4929    0.0000 C   0  0
   33.0003  -19.7927    0.0000 C   0  0
   34.2140  -20.4929    0.0000 C   0  0
   35.4277  -19.7927    0.0000 C   0  0
   36.6414  -20.4929    0.0000 C   0  0
   37.8551  -19.7927    0.0000 C   0  0
   39.0688  -20.4929    0.0000 C   0  0
   40.2824  -19.7927    0.0000 C   0  0
   41.4962  -20.4929    0.0000 C   0  0
   42.7099  -19.7927    0.0000 C   0  0
   43.9235  -20.4929    0.0000 C   0  0
   45.0906  -19.7927    0.0000 C   0  0
   46.3042  -20.4929    0.0000 C   0  0
   47.5180  -19.7927    0.0000 C   0  0
   48.7318  -20.4929    0.0000 C   0  0
   49.9454  -19.7927    0.0000 C   0  0
   13.5811  -18.3923    0.0000 O   0  0
   18.4359  -18.3923    0.0000 C   0  0
   23.2907  -18.3923    0.0000 C   0  0
   28.1455  -18.3923    0.0000 C   0  0
   34.2140  -21.8933    0.0000 C   0  0
   39.0688  -21.8933    0.0000 C   0  0
   43.9235  -21.8933    0.0000 C   0  0
   48.7318  -21.8933    0.0000 C   0  0
   12.3687  -19.0927    0.0000 C   0  0
   12.3686  -17.6923    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
M  END
> <Source_Id>
C15886
LMPR01070138

> <Synonyms>
3,4-Dihydroanhydrorhodovibrin
LMPR01070138

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroanhydrorhodovibrin

> <Canonical_Smiles>
COC(C)(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
11495

> <Molecular_Formula>
C41H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.464415

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   12.3675  -20.8429    0.0000 C   0  0
   13.5811  -20.1427    0.0000 C   0  0
   14.7948  -20.8429    0.0000 C   0  0
   16.0086  -20.1427    0.0000 C   0  0
   17.2222  -20.8429    0.0000 C   0  0
   18.4359  -20.1427    0.0000 C   0  0
   19.6496  -20.8429    0.0000 C   0  0
   20.8633  -20.1427    0.0000 C   0  0
   22.0770  -20.8429    0.0000 C   0  0
   23.2907  -20.1427    0.0000 C   0  0
   24.5044  -20.8429    0.0000 C   0  0
   25.7180  -20.1427    0.0000 C   0  0
   26.9318  -20.8429    0.0000 C   0  0
   28.1455  -20.1427    0.0000 C   0  0
   29.3592  -20.8429    0.0000 C   0  0
   30.5730  -20.1427    0.0000 C   0  0
   31.7866  -20.8429    0.0000 C   0  0
   33.0003  -20.1427    0.0000 C   0  0
   34.2140  -20.8429    0.0000 C   0  0
   35.4277  -20.1427    0.0000 C   0  0
   36.6414  -20.8429    0.0000 C   0  0
   37.8551  -20.1427    0.0000 C   0  0
   39.0688  -20.8429    0.0000 C   0  0
   40.2824  -20.1427    0.0000 C   0  0
   41.4962  -20.8429    0.0000 C   0  0
   42.7099  -20.1427    0.0000 C   0  0
   43.9235  -20.8429    0.0000 C   0  0
   45.0907  -20.1427    0.0000 C   0  0
   46.3043  -20.8429    0.0000 C   0  0
   47.5181  -20.1427    0.0000 C   0  0
   48.7319  -20.8429    0.0000 C   0  0
   49.9455  -20.1427    0.0000 C   0  0
   13.5811  -18.7423    0.0000 O   0  0
   18.4359  -18.7423    0.0000 C   0  0
   23.2907  -18.7423    0.0000 C   0  0
   28.1455  -18.7423    0.0000 C   0  0
   34.2140  -22.2433    0.0000 C   0  0
   39.0688  -22.2433    0.0000 C   0  0
   43.9235  -22.2433    0.0000 C   0  0
   48.7319  -22.2433    0.0000 O   0  0
   12.3687  -19.4427    0.0000 C   0  0
   12.3686  -18.0423    0.0000 C   0  0
   50.0842  -21.2053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
M  END
> <Source_Id>
C15887
LMPR01070139

> <Synonyms>
3',4'-Dihydrorhodovibrin
LMPR01070139

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3',4'-Dihydrorhodovibrin

> <Canonical_Smiles>
COC(C)(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)\C

> <MMDid>
11496

> <Molecular_Formula>
C41H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.47498

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   12.2975  -20.8429    0.0000 C   0  0
   13.5111  -20.1427    0.0000 C   0  0
   14.7248  -20.8429    0.0000 C   0  0
   15.9386  -20.1427    0.0000 C   0  0
   17.1522  -20.8429    0.0000 C   0  0
   18.3659  -20.1427    0.0000 C   0  0
   19.5796  -20.8429    0.0000 C   0  0
   20.7933  -20.1427    0.0000 C   0  0
   22.0070  -20.8429    0.0000 C   0  0
   23.2207  -20.1427    0.0000 C   0  0
   24.4344  -20.8429    0.0000 C   0  0
   25.6480  -20.1427    0.0000 C   0  0
   26.8618  -20.8429    0.0000 C   0  0
   28.0755  -20.1427    0.0000 C   0  0
   29.2892  -20.8429    0.0000 C   0  0
   30.5030  -20.1427    0.0000 C   0  0
   31.7166  -20.8429    0.0000 C   0  0
   32.9303  -20.1427    0.0000 C   0  0
   34.1440  -20.8429    0.0000 C   0  0
   35.3577  -20.1427    0.0000 C   0  0
   36.5714  -20.8429    0.0000 C   0  0
   37.7851  -20.1427    0.0000 C   0  0
   38.9988  -20.8429    0.0000 C   0  0
   40.2124  -20.1427    0.0000 C   0  0
   41.4262  -20.8429    0.0000 C   0  0
   42.6399  -20.1427    0.0000 C   0  0
   43.8535  -20.8429    0.0000 C   0  0
   45.0207  -20.1427    0.0000 C   0  0
   46.2343  -20.8429    0.0000 C   0  0
   47.4481  -20.1427    0.0000 C   0  0
   48.6619  -20.8429    0.0000 C   0  0
   49.8755  -20.1427    0.0000 C   0  0
   13.5111  -18.7423    0.0000 O   0  0
   18.3659  -18.7423    0.0000 C   0  0
   23.2207  -18.7423    0.0000 C   0  0
   28.0755  -18.7423    0.0000 C   0  0
   34.1440  -22.2433    0.0000 C   0  0
   38.9988  -22.2433    0.0000 C   0  0
   43.8535  -22.2433    0.0000 C   0  0
   48.6619  -22.2433    0.0000 O   0  0
   12.2987  -19.4427    0.0000 C   0  0
   12.2986  -18.0423    0.0000 C   0  0
   50.0142  -21.2053    0.0000 C   0  0
   49.8743  -22.9433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
 40 44  1  0
M  END
> <Source_Id>
C15888
LMPR01070140

> <Synonyms>
3,4,3',4'-Tetrahydrospirilloxanthin
LMPR01070140

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4,3',4'-Tetrahydrospirilloxanthin

> <Canonical_Smiles>
COC(C)(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)OC)\C)\C)\C

> <MMDid>
11497

> <Molecular_Formula>
C42H64O2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.49063

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   12.3673  -20.4891    0.0000 C   0  0
   13.5810  -19.7889    0.0000 C   0  0
   14.7946  -20.4891    0.0000 C   0  0
   16.0084  -19.7889    0.0000 C   0  0
   17.2220  -20.4891    0.0000 C   0  0
   18.4357  -19.7889    0.0000 C   0  0
   19.6495  -20.4891    0.0000 C   0  0
   20.8631  -19.7889    0.0000 C   0  0
   22.0768  -20.4891    0.0000 C   0  0
   23.2905  -19.7889    0.0000 C   0  0
   24.5042  -20.4891    0.0000 C   0  0
   25.7178  -19.7889    0.0000 C   0  0
   26.9316  -20.4891    0.0000 C   0  0
   28.1453  -19.7889    0.0000 C   0  0
   29.3589  -20.4891    0.0000 C   0  0
   30.5727  -19.7889    0.0000 C   0  0
   31.7863  -20.4891    0.0000 C   0  0
   33.0000  -19.7889    0.0000 C   0  0
   34.2138  -20.4891    0.0000 C   0  0
   35.4274  -19.7889    0.0000 C   0  0
   36.6411  -20.4891    0.0000 C   0  0
   37.8548  -19.7889    0.0000 C   0  0
   39.0685  -20.4891    0.0000 C   0  0
   40.2822  -19.7889    0.0000 C   0  0
   41.4959  -20.4891    0.0000 C   0  0
   42.7096  -19.7889    0.0000 C   0  0
   43.9232  -20.4891    0.0000 C   0  0
   45.0903  -19.7889    0.0000 C   0  0
   46.3039  -20.4891    0.0000 C   0  0
   47.5177  -19.7889    0.0000 C   0  0
   48.7314  -20.4891    0.0000 C   0  0
   49.9450  -19.7889    0.0000 C   0  0
   13.5810  -18.3885    0.0000 O   0  0
   18.4357  -18.3885    0.0000 C   0  0
   23.2905  -18.3885    0.0000 C   0  0
   28.1453  -18.3885    0.0000 C   0  0
   34.2138  -21.8895    0.0000 C   0  0
   39.0685  -21.8895    0.0000 C   0  0
   43.9232  -21.8895    0.0000 C   0  0
   48.7314  -21.8895    0.0000 C   0  0
   12.3685  -19.0889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
M  END
> <Source_Id>
C15892
LMPR01070113

> <Synonyms>
Chloroxanthin
 Hydroxyneurosporene
LMPR01070113

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chloroxanthin

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)\C)C

> <MMDid>
11498

> <Molecular_Formula>
C40H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.464415

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   12.3673  -20.4892    0.0000 C   0  0
   13.5811  -19.7890    0.0000 C   0  0
   14.7947  -20.4892    0.0000 C   0  0
   16.0085  -19.7890    0.0000 C   0  0
   17.2221  -20.4892    0.0000 C   0  0
   18.4358  -19.7890    0.0000 C   0  0
   19.6496  -20.4892    0.0000 C   0  0
   20.8632  -19.7890    0.0000 C   0  0
   22.0769  -20.4892    0.0000 C   0  0
   23.2906  -19.7890    0.0000 C   0  0
   24.5043  -20.4892    0.0000 C   0  0
   25.7179  -19.7890    0.0000 C   0  0
   26.9317  -20.4892    0.0000 C   0  0
   28.1454  -19.7890    0.0000 C   0  0
   29.3590  -20.4892    0.0000 C   0  0
   30.5728  -19.7890    0.0000 C   0  0
   31.7864  -20.4892    0.0000 C   0  0
   33.0001  -19.7890    0.0000 C   0  0
   34.2139  -20.4892    0.0000 C   0  0
   35.4275  -19.7890    0.0000 C   0  0
   36.6412  -20.4892    0.0000 C   0  0
   37.8549  -19.7890    0.0000 C   0  0
   39.0686  -20.4892    0.0000 C   0  0
   40.2823  -19.7890    0.0000 C   0  0
   41.4961  -20.4892    0.0000 C   0  0
   42.7098  -19.7890    0.0000 C   0  0
   43.9234  -20.4892    0.0000 C   0  0
   45.0905  -19.7890    0.0000 C   0  0
   46.3041  -20.4892    0.0000 C   0  0
   47.5179  -19.7890    0.0000 C   0  0
   48.7316  -20.4892    0.0000 C   0  0
   49.9452  -19.7890    0.0000 C   0  0
   13.5811  -18.3886    0.0000 O   0  0
   18.4358  -18.3886    0.0000 C   0  0
   23.2906  -18.3886    0.0000 C   0  0
   28.1454  -18.3886    0.0000 C   0  0
   34.2139  -21.8896    0.0000 C   0  0
   39.0686  -21.8896    0.0000 C   0  0
   43.9234  -21.8896    0.0000 C   0  0
   48.7316  -21.8896    0.0000 C   0  0
   12.3685  -19.0890    0.0000 C   0  0
   12.3687  -17.6886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
M  END
> <Source_Id>
C15895
LMPR01070149

> <Synonyms>
3,4-Dihydrospheroidene
 Methoxyneurosporene
LMPR01070149

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydrospheroidene

> <Canonical_Smiles>
COC(C)(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
11499

> <Molecular_Formula>
C41H62O

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.480065

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   12.3673  -20.4892    0.0000 C   0  0
   13.5811  -19.7890    0.0000 C   0  0
   14.7947  -20.4892    0.0000 C   0  0
   16.0085  -19.7890    0.0000 C   0  0
   17.2221  -20.4892    0.0000 C   0  0
   18.4358  -19.7890    0.0000 C   0  0
   19.6496  -20.4892    0.0000 C   0  0
   20.8632  -19.7890    0.0000 C   0  0
   22.0769  -20.4892    0.0000 C   0  0
   23.2906  -19.7890    0.0000 C   0  0
   24.5043  -20.4892    0.0000 C   0  0
   25.7179  -19.7890    0.0000 C   0  0
   26.9317  -20.4892    0.0000 C   0  0
   28.1454  -19.7890    0.0000 C   0  0
   29.3590  -20.4892    0.0000 C   0  0
   30.5728  -19.7890    0.0000 C   0  0
   31.7864  -20.4892    0.0000 C   0  0
   33.0001  -19.7890    0.0000 C   0  0
   34.2139  -20.4892    0.0000 C   0  0
   35.4275  -19.7890    0.0000 C   0  0
   36.6412  -20.4892    0.0000 C   0  0
   37.8549  -19.7890    0.0000 C   0  0
   39.0686  -20.4892    0.0000 C   0  0
   40.2823  -19.7890    0.0000 C   0  0
   41.4961  -20.4892    0.0000 C   0  0
   42.7098  -19.7890    0.0000 C   0  0
   43.9234  -20.4892    0.0000 C   0  0
   45.0905  -19.7890    0.0000 C   0  0
   46.3041  -20.4892    0.0000 C   0  0
   47.5179  -19.7890    0.0000 C   0  0
   48.7316  -20.4892    0.0000 C   0  0
   49.9452  -19.7890    0.0000 C   0  0
   13.5811  -18.3886    0.0000 O   0  0
   18.4358  -18.3886    0.0000 C   0  0
   23.2906  -18.3886    0.0000 C   0  0
   28.1454  -18.3886    0.0000 C   0  0
   34.2139  -21.8896    0.0000 C   0  0
   39.0686  -21.8896    0.0000 C   0  0
   43.9234  -21.8896    0.0000 C   0  0
   48.7316  -21.8896    0.0000 C   0  0
   12.3685  -19.0890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
M  END
> <Source_Id>
C15898
LMPR01070120

> <Synonyms>
Demethylspheroidene
LMPR01070120

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Demethylspheroidene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O)\C)\C)\C)C

> <MMDid>
11500

> <Molecular_Formula>
C40H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.448765

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   12.3673  -20.4892    0.0000 C   0  0
   13.5811  -19.7890    0.0000 C   0  0
   14.7947  -20.4892    0.0000 C   0  0
   16.0085  -19.7890    0.0000 C   0  0
   17.2221  -20.4892    0.0000 C   0  0
   18.4358  -19.7890    0.0000 C   0  0
   19.6496  -20.4892    0.0000 C   0  0
   20.8632  -19.7890    0.0000 C   0  0
   22.0769  -20.4892    0.0000 C   0  0
   23.2906  -19.7890    0.0000 C   0  0
   24.5043  -20.4892    0.0000 C   0  0
   25.7179  -19.7890    0.0000 C   0  0
   26.9317  -20.4892    0.0000 C   0  0
   28.1454  -19.7890    0.0000 C   0  0
   29.3590  -20.4892    0.0000 C   0  0
   30.5728  -19.7890    0.0000 C   0  0
   31.7864  -20.4892    0.0000 C   0  0
   33.0001  -19.7890    0.0000 C   0  0
   34.2139  -20.4892    0.0000 C   0  0
   35.4275  -19.7890    0.0000 C   0  0
   36.6412  -20.4892    0.0000 C   0  0
   37.8549  -19.7890    0.0000 C   0  0
   39.0686  -20.4892    0.0000 C   0  0
   40.2823  -19.7890    0.0000 C   0  0
   41.4961  -20.4892    0.0000 C   0  0
   42.7098  -19.7890    0.0000 C   0  0
   43.9234  -20.4892    0.0000 C   0  0
   45.0905  -19.7890    0.0000 C   0  0
   46.3041  -20.4892    0.0000 C   0  0
   47.5179  -19.7890    0.0000 C   0  0
   48.7316  -20.4892    0.0000 C   0  0
   49.9452  -19.7890    0.0000 C   0  0
   13.5811  -18.3886    0.0000 O   0  0
   18.4358  -18.3886    0.0000 C   0  0
   23.2906  -18.3886    0.0000 C   0  0
   28.1454  -18.3886    0.0000 C   0  0
   34.2139  -21.8896    0.0000 C   0  0
   39.0686  -21.8896    0.0000 C   0  0
   43.9234  -21.8896    0.0000 C   0  0
   48.7316  -21.8896    0.0000 C   0  0
   12.3685  -19.0890    0.0000 C   0  0
   12.3687  -17.6886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
M  END
> <Source_Id>
C15900
LMPR01070119

> <Synonyms>
Spheroidene
LMPR01070119

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Spheroidene

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
11501

> <Molecular_Formula>
C41H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.464415

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   12.3673  -20.8392    0.0000 C   0  0
   13.5811  -20.1390    0.0000 C   0  0
   14.7947  -20.8392    0.0000 C   0  0
   16.0085  -20.1390    0.0000 C   0  0
   17.2221  -20.8392    0.0000 C   0  0
   18.4358  -20.1390    0.0000 C   0  0
   19.6496  -20.8392    0.0000 C   0  0
   20.8632  -20.1390    0.0000 C   0  0
   22.0769  -20.8392    0.0000 C   0  0
   23.2906  -20.1390    0.0000 C   0  0
   24.5043  -20.8392    0.0000 C   0  0
   25.7179  -20.1390    0.0000 C   0  0
   26.9317  -20.8392    0.0000 C   0  0
   28.1454  -20.1390    0.0000 C   0  0
   29.3590  -20.8392    0.0000 C   0  0
   30.5728  -20.1390    0.0000 C   0  0
   31.7864  -20.8392    0.0000 C   0  0
   33.0001  -20.1390    0.0000 C   0  0
   34.2139  -20.8392    0.0000 C   0  0
   35.4275  -20.1390    0.0000 C   0  0
   36.6412  -20.8392    0.0000 C   0  0
   37.8549  -20.1390    0.0000 C   0  0
   39.0686  -20.8392    0.0000 C   0  0
   40.2823  -20.1390    0.0000 C   0  0
   41.4961  -20.8392    0.0000 C   0  0
   42.7098  -20.1390    0.0000 C   0  0
   43.9234  -20.8392    0.0000 C   0  0
   45.0905  -20.1390    0.0000 C   0  0
   46.3041  -20.8392    0.0000 C   0  0
   47.5179  -20.1390    0.0000 C   0  0
   48.7316  -20.8392    0.0000 C   0  0
   49.9452  -20.1390    0.0000 C   0  0
   13.5811  -18.7386    0.0000 O   0  0
   18.4358  -18.7386    0.0000 C   0  0
   23.2906  -18.7386    0.0000 C   0  0
   28.1454  -18.7386    0.0000 C   0  0
   34.2139  -22.2396    0.0000 C   0  0
   39.0686  -22.2396    0.0000 C   0  0
   43.9234  -22.2396    0.0000 C   0  0
   48.7316  -22.2396    0.0000 O   0  0
   12.3685  -19.4390    0.0000 C   0  0
   12.3687  -18.0386    0.0000 C   0  0
   50.0839  -21.2015    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
 31 43  1  0
M  END
> <Source_Id>
C15902
LMPR01070150

> <Synonyms>
Hydroxyspheroidene
LMPR01070150

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxyspheroidene

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCCC(C)(C)O)\C)\C)\C

> <MMDid>
11502

> <Molecular_Formula>
C41H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.47498

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   12.3673  -20.8392    0.0000 C   0  0
   13.5811  -20.1390    0.0000 C   0  0
   14.7947  -20.8392    0.0000 C   0  0
   16.0085  -20.1390    0.0000 C   0  0
   17.2221  -20.8392    0.0000 C   0  0
   18.4358  -20.1390    0.0000 C   0  0
   19.6496  -20.8392    0.0000 C   0  0
   20.8632  -20.1390    0.0000 C   0  0
   22.0769  -20.8392    0.0000 C   0  0
   23.2906  -20.1390    0.0000 C   0  0
   24.5043  -20.8392    0.0000 C   0  0
   25.7179  -20.1390    0.0000 C   0  0
   26.9317  -20.8392    0.0000 C   0  0
   28.1454  -20.1390    0.0000 C   0  0
   29.3590  -20.8392    0.0000 C   0  0
   30.5728  -20.1390    0.0000 C   0  0
   31.7864  -20.8392    0.0000 C   0  0
   33.0001  -20.1390    0.0000 C   0  0
   34.2139  -20.8392    0.0000 C   0  0
   35.4275  -20.1390    0.0000 C   0  0
   36.6412  -20.8392    0.0000 C   0  0
   37.8549  -20.1390    0.0000 C   0  0
   39.0686  -20.8392    0.0000 C   0  0
   40.2823  -20.1390    0.0000 C   0  0
   41.4961  -20.8392    0.0000 C   0  0
   42.7098  -20.1390    0.0000 C   0  0
   43.9234  -20.8392    0.0000 C   0  0
   45.0905  -20.1390    0.0000 C   0  0
   46.3041  -20.8392    0.0000 C   0  0
   47.5179  -20.1390    0.0000 C   0  0
   48.7316  -20.8392    0.0000 C   0  0
   49.9452  -20.1390    0.0000 C   0  0
   13.5811  -18.7386    0.0000 O   0  0
   18.4358  -18.7386    0.0000 C   0  0
   23.2906  -18.7386    0.0000 C   0  0
   28.1454  -18.7386    0.0000 C   0  0
   34.2139  -22.2396    0.0000 C   0  0
   39.0686  -22.2396    0.0000 C   0  0
   43.9234  -22.2396    0.0000 C   0  0
   48.7316  -22.2396    0.0000 C   0  0
   12.3685  -19.4390    0.0000 C   0  0
   12.3687  -18.0386    0.0000 C   0  0
   14.7950  -22.2598    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
  3 43  2  0
M  END
> <Source_Id>
C15903
LMPR01070121

> <Synonyms>
Spheroidenone
LMPR01070121

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Spheroidenone

> <Canonical_Smiles>
COC(C)(C)C(=O)\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
11503

> <Molecular_Formula>
C41H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.44368

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   12.3630  -20.8319    0.0000 C   0  0
   13.5763  -20.1319    0.0000 C   0  0
   14.7895  -20.8319    0.0000 C   0  0
   16.0029  -20.1319    0.0000 C   0  0
   17.2161  -20.8319    0.0000 C   0  0
   18.4293  -20.1319    0.0000 C   0  0
   19.6427  -20.8319    0.0000 C   0  0
   20.8559  -20.1319    0.0000 C   0  0
   22.0692  -20.8319    0.0000 C   0  0
   23.2824  -20.1319    0.0000 C   0  0
   24.4957  -20.8319    0.0000 C   0  0
   25.7089  -20.1319    0.0000 C   0  0
   26.9223  -20.8319    0.0000 C   0  0
   28.1355  -20.1319    0.0000 C   0  0
   29.3487  -20.8319    0.0000 C   0  0
   30.5621  -20.1319    0.0000 C   0  0
   31.7753  -20.8319    0.0000 C   0  0
   32.9885  -20.1319    0.0000 C   0  0
   34.2019  -20.8319    0.0000 C   0  0
   35.4151  -20.1319    0.0000 C   0  0
   36.6284  -20.8319    0.0000 C   0  0
   37.8416  -20.1319    0.0000 C   0  0
   39.0549  -20.8319    0.0000 C   0  0
   40.2682  -20.1319    0.0000 C   0  0
   41.4816  -20.8319    0.0000 C   0  0
   42.6948  -20.1319    0.0000 C   0  0
   43.9080  -20.8319    0.0000 C   0  0
   45.0747  -20.1319    0.0000 C   0  0
   46.2879  -20.8319    0.0000 C   0  0
   47.5012  -20.1319    0.0000 C   0  0
   48.7145  -20.8319    0.0000 C   0  0
   49.9277  -20.1319    0.0000 C   0  0
   13.5763  -18.7320    0.0000 O   0  0
   18.4293  -18.7320    0.0000 C   0  0
   23.2824  -18.7320    0.0000 C   0  0
   28.1355  -18.7320    0.0000 C   0  0
   34.2019  -22.2318    0.0000 C   0  0
   39.0549  -22.2318    0.0000 C   0  0
   43.9080  -22.2318    0.0000 C   0  0
   48.7145  -22.2318    0.0000 O   0  0
   12.3642  -19.4322    0.0000 C   0  0
   12.3644  -18.0323    0.0000 C   0  0
   14.7898  -22.2520    0.0000 O   0  0
   50.0668  -21.1942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
  3 43  2  0
 31 44  1  0
M  END
> <Source_Id>
C15905
LMPR01070151

> <Synonyms>
Hydroxyspheroidenone
LMPR01070151

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxyspheroidenone

> <Canonical_Smiles>
COC(C)(C)C(=O)\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCCC(C)(C)O)\C)\C)\C

> <MMDid>
11504

> <Molecular_Formula>
C41H60O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.454245

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
   17.2010  -20.1791    0.0000 C   0  0
   18.4155  -19.4785    0.0000 C   0  0
   19.6298  -20.1791    0.0000 C   0  0
   20.8442  -19.4785    0.0000 C   0  0
   22.0588  -20.1791    0.0000 C   0  0
   23.2731  -19.4785    0.0000 C   0  0
   24.4875  -20.1791    0.0000 C   0  0
   25.7019  -19.4785    0.0000 C   0  0
   26.9163  -20.1791    0.0000 C   0  0
   28.1307  -19.4785    0.0000 C   0  0
   29.3452  -20.1791    0.0000 C   0  0
   30.5596  -19.4785    0.0000 C   0  0
   31.7739  -20.1791    0.0000 C   0  0
   32.9884  -19.4785    0.0000 C   0  0
   34.2028  -20.1791    0.0000 C   0  0
   35.4171  -19.4785    0.0000 C   0  0
   36.6316  -20.1791    0.0000 C   0  0
   37.8460  -19.4785    0.0000 C   0  0
   39.0604  -20.1791    0.0000 C   0  0
   40.2749  -19.4785    0.0000 C   0  0
   41.4892  -20.1791    0.0000 C   0  0
   42.7036  -19.4785    0.0000 C   0  0
   43.9180  -20.1791    0.0000 C   0  0
   45.1324  -19.4785    0.0000 C   0  0
   46.3469  -20.1791    0.0000 C   0  0
   47.5146  -19.4785    0.0000 C   0  0
   20.8442  -18.0773    0.0000 C   0  0
   25.7019  -18.0773    0.0000 C   0  0
   36.6316  -21.5805    0.0000 C   0  0
   41.4892  -21.5805    0.0000 C   0  0
   46.3469  -21.5805    0.0000 C   0  0
   15.9856  -19.4726    0.0000 C   0  0
   14.7704  -20.1694    0.0000 C   0  0
   14.7662  -21.5703    0.0000 C   0  0
   15.9816  -22.2768    0.0000 C   0  0
   17.1969  -21.5800    0.0000 C   0  0
   16.9662  -18.4920    0.0000 C   0  0
   15.0050  -18.4920    0.0000 C   0  0
   18.4073  -22.2837    0.0000 C   0  0
   31.7683  -21.5739    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
M  END
> <Source_Id>
C15907
LMPR01070162

> <Synonyms>
1',2'-Dihydro-gamma-carotene
LMPR01070162

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1',2'-Dihydro-gamma-carotene

> <Canonical_Smiles>
CC(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)\C

> <MMDid>
11505

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
   17.2010  -20.1791    0.0000 C   0  0
   18.4155  -19.4785    0.0000 C   0  0
   19.6298  -20.1791    0.0000 C   0  0
   20.8442  -19.4785    0.0000 C   0  0
   22.0588  -20.1791    0.0000 C   0  0
   23.2731  -19.4785    0.0000 C   0  0
   24.4875  -20.1791    0.0000 C   0  0
   25.7019  -19.4785    0.0000 C   0  0
   26.9163  -20.1791    0.0000 C   0  0
   28.1307  -19.4785    0.0000 C   0  0
   29.3452  -20.1791    0.0000 C   0  0
   30.5596  -19.4785    0.0000 C   0  0
   31.7739  -20.1791    0.0000 C   0  0
   32.9884  -19.4785    0.0000 C   0  0
   34.2028  -20.1791    0.0000 C   0  0
   35.4171  -19.4785    0.0000 C   0  0
   36.6316  -20.1791    0.0000 C   0  0
   37.8460  -19.4785    0.0000 C   0  0
   39.0604  -20.1791    0.0000 C   0  0
   40.2749  -19.4785    0.0000 C   0  0
   41.4892  -20.1791    0.0000 C   0  0
   42.7036  -19.4785    0.0000 C   0  0
   43.9180  -20.1791    0.0000 C   0  0
   45.1324  -19.4785    0.0000 C   0  0
   46.3469  -20.1791    0.0000 C   0  0
   47.5146  -19.4785    0.0000 C   0  0
   20.8442  -18.0773    0.0000 C   0  0
   25.7019  -18.0773    0.0000 C   0  0
   36.6316  -21.5805    0.0000 C   0  0
   41.4892  -21.5805    0.0000 C   0  0
   46.3469  -21.5805    0.0000 C   0  0
   15.9856  -19.4726    0.0000 C   0  0
   14.7704  -20.1694    0.0000 C   0  0
   14.7662  -21.5703    0.0000 C   0  0
   15.9816  -22.2768    0.0000 C   0  0
   17.1969  -21.5800    0.0000 C   0  0
   18.4073  -22.2837    0.0000 C   0  0
   31.7683  -21.5739    0.0000 C   0  0
   15.9856  -18.0726    0.0000 C   0  0
   13.5557  -19.4633    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 32 39  1  0
 33 40  1  0
M  END
> <Source_Id>
C15908
LMPR01070163

> <Synonyms>
Chlorobactene
LMPR01070163

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Chlorobactene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)\C)\C)\C)C

> <MMDid>
11506

> <Molecular_Formula>
C40H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.4069

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
   17.8213  -20.1677    0.0000 C   0  0
   19.0351  -19.4675    0.0000 C   0  0
   20.2487  -20.1677    0.0000 C   0  0
   21.4624  -19.4675    0.0000 C   0  0
   22.6763  -20.1677    0.0000 C   0  0
   23.8899  -19.4675    0.0000 C   0  0
   25.1036  -20.1677    0.0000 C   0  0
   26.3174  -19.4675    0.0000 C   0  0
   27.5311  -20.1677    0.0000 C   0  0
   28.7448  -19.4675    0.0000 C   0  0
   29.9586  -20.1677    0.0000 C   0  0
   31.1723  -19.4675    0.0000 C   0  0
   32.3859  -20.1677    0.0000 C   0  0
   33.5997  -19.4675    0.0000 C   0  0
   34.8134  -20.1677    0.0000 C   0  0
   36.0271  -19.4675    0.0000 C   0  0
   37.2409  -20.1677    0.0000 C   0  0
   38.4546  -19.4675    0.0000 C   0  0
   39.6683  -20.1677    0.0000 C   0  0
   40.8821  -19.4675    0.0000 C   0  0
   42.0957  -20.1677    0.0000 C   0  0
   43.3094  -19.4675    0.0000 C   0  0
   44.5231  -20.1677    0.0000 C   0  0
   45.7369  -19.4675    0.0000 C   0  0
   46.9507  -20.1677    0.0000 C   0  0
   48.1177  -19.4675    0.0000 C   0  0
   21.4624  -18.0671    0.0000 C   0  0
   26.3174  -18.0671    0.0000 C   0  0
   37.2409  -21.5683    0.0000 C   0  0
   42.0957  -21.5683    0.0000 C   0  0
   46.9507  -21.5683    0.0000 C   0  0
   16.6066  -19.4616    0.0000 C   0  0
   15.3920  -20.1580    0.0000 C   0  0
   15.3878  -21.5581    0.0000 C   0  0
   16.6026  -22.2642    0.0000 C   0  0
   17.8172  -21.5678    0.0000 C   0  0
   19.0269  -22.2711    0.0000 C   0  0
   32.3803  -21.5617    0.0000 C   0  0
   16.6066  -18.0624    0.0000 C   0  0
   14.1780  -19.4523    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 32 39  1  0
 33 40  1  0
M  END
> <Source_Id>
C15910
LMPR01070164

> <Synonyms>
1',2'-Dihydrochlorobactene
LMPR01070164

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1',2'-Dihydrochlorobactene

> <Canonical_Smiles>
CC(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)\C)\C)\C

> <MMDid>
11507

> <Molecular_Formula>
C40H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.42255

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
   17.8213  -20.1677    0.0000 C   0  0
   19.0351  -19.4675    0.0000 C   0  0
   20.2487  -20.1677    0.0000 C   0  0
   21.4624  -19.4675    0.0000 C   0  0
   22.6763  -20.1677    0.0000 C   0  0
   23.8899  -19.4675    0.0000 C   0  0
   25.1036  -20.1677    0.0000 C   0  0
   26.3174  -19.4675    0.0000 C   0  0
   27.5311  -20.1677    0.0000 C   0  0
   28.7448  -19.4675    0.0000 C   0  0
   29.9586  -20.1677    0.0000 C   0  0
   31.1723  -19.4675    0.0000 C   0  0
   32.3859  -20.1677    0.0000 C   0  0
   33.5997  -19.4675    0.0000 C   0  0
   34.8134  -20.1677    0.0000 C   0  0
   36.0271  -19.4675    0.0000 C   0  0
   37.2409  -20.1677    0.0000 C   0  0
   38.4546  -19.4675    0.0000 C   0  0
   39.6683  -20.1677    0.0000 C   0  0
   40.8821  -19.4675    0.0000 C   0  0
   42.0957  -20.1677    0.0000 C   0  0
   43.3094  -19.4675    0.0000 C   0  0
   44.5231  -20.1677    0.0000 C   0  0
   45.7369  -19.4675    0.0000 C   0  0
   46.9507  -20.1677    0.0000 C   0  0
   48.1177  -19.4675    0.0000 C   0  0
   21.4624  -18.0671    0.0000 C   0  0
   26.3174  -18.0671    0.0000 C   0  0
   37.2409  -21.5683    0.0000 C   0  0
   42.0957  -21.5683    0.0000 C   0  0
   46.9507  -21.5683    0.0000 O   0  0
   16.6066  -19.4616    0.0000 C   0  0
   15.3920  -20.1580    0.0000 C   0  0
   15.3878  -21.5581    0.0000 C   0  0
   16.6026  -22.2642    0.0000 C   0  0
   17.8172  -21.5678    0.0000 C   0  0
   19.0269  -22.2711    0.0000 C   0  0
   32.3803  -21.5617    0.0000 C   0  0
   16.6066  -18.0624    0.0000 C   0  0
   14.1780  -19.4523    0.0000 C   0  0
   48.3030  -20.5300    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 32 39  1  0
 33 40  1  0
 25 41  1  0
M  END
> <Source_Id>
C15911
LMPR01070165

> <Synonyms>
Hydroxychlorobactene
LMPR01070165

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxychlorobactene

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)/C)/C)\CCCC(C)(C)O

> <MMDid>
11508

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910592D

 52 53  0  0  1  0            999 V2000
   11.7600  -17.5700    0.0000 C   0  0
   12.9500  -16.9400    0.0000 C   0  0
   14.0700  -17.5700    0.0000 C   0  0
   15.3300  -16.9400    0.0000 C   0  0
   16.5200  -17.5700    0.0000 C   0  0
   17.7100  -16.9400    0.0000 C   0  0
   18.9700  -17.5700    0.0000 C   0  0
   20.1600  -16.9400    0.0000 C   0  0
   21.2800  -17.5700    0.0000 C   0  0
   22.5400  -16.9400    0.0000 C   0  0
   23.7300  -17.5700    0.0000 C   0  0
   24.9200  -16.9400    0.0000 C   0  0
   26.1800  -17.5700    0.0000 C   0  0
   27.3700  -16.9400    0.0000 C   0  0
   28.5600  -17.5700    0.0000 C   0  0
   29.7500  -16.9400    0.0000 C   0  0
   30.9400  -17.5700    0.0000 C   0  0
   32.1300  -16.9400    0.0000 C   0  0
   33.3900  -17.5700    0.0000 C   0  0
   34.5800  -16.9400    0.0000 C   0  0
   35.7700  -17.5700    0.0000 C   0  0
   36.9600  -16.9400    0.0000 C   0  0
   38.1500  -17.5700    0.0000 C   0  0
   39.3400  -16.9400    0.0000 C   0  0
   40.6000  -17.5700    0.0000 C   0  0
   41.7200  -16.9400    0.0000 C   0  0
   15.3300  -15.5400    0.0000 C   0  0
   20.1600  -15.5400    0.0000 C   0  0
   30.9400  -18.9700    0.0000 C   0  0
   35.7700  -18.9700    0.0000 C   0  0
   10.5000  -16.9400    0.0000 C   0  0
    9.3100  -17.5700    0.0000 C   0  0
    9.3100  -18.9700    0.0000 C   0  0
   10.5000  -19.6700    0.0000 C   0  0
   11.7600  -18.9700    0.0000 C   0  0
   12.9500  -19.6700    0.0000 C   0  0
   26.1800  -18.9700    0.0000 C   0  0
   10.5000  -15.5400    0.0000 C   0  0
    8.1200  -16.9400    0.0000 C   0  0
   41.9300  -17.9200    0.0000 C   0  0
   40.6000  -18.9700    0.0000 O   0  0
   40.6700  -20.3000    0.0000 C   0  0  2  0  0  0
   39.5500  -21.0000    0.0000 O   0  0
   39.5500  -22.4000    0.0000 C   0  0  1  0  0  0
   40.8100  -23.1000    0.0000 C   0  0  2  0  0  0
   41.9300  -22.4000    0.0000 C   0  0  1  0  0  0
   41.8600  -20.9300    0.0000 C   0  0  1  0  0  0
   40.8100  -24.4300    0.0000 O   0  0
   43.1200  -23.0300    0.0000 O   0  0
   43.1200  -20.2300    0.0000 O   0  0
   38.2900  -23.1700    0.0000 C   0  0
   37.1000  -22.5400    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
  1 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
  1 35  2  0
 35 36  1  0
 13 37  1  0
 31 38  1  0
 32 39  1  0
 25 40  1  0
 25 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 45 48  1  6
 46 49  1  1
 47 50  1  6
 51 52  1  0
 44 51  1  1
 42 41  1  1
M  END
> <Source_Id>
C15914

> <Synonyms>
Hydroxychlorobactene glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydroxychlorobactene glucoside

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
11509

> <Molecular_Formula>
C46H64O6

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.47029

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   19.7101  -16.6445    0.0000 C   0  0
   20.8686  -17.3028    0.0000 C   0  0
   18.5771  -17.3090    0.0000 C   0  0  2  0  0  0
   19.6974  -15.3277    0.0000 C   0  0
   21.9763  -16.6065    0.0000 C   0  0
   20.8686  -18.6257    0.0000 C   0  0
   18.5518  -18.5813    0.0000 C   0  0  1  0  0  0
   17.4188  -16.6570    0.0000 C   0  0
   18.4758  -15.5746    0.0000 C   0  0
   20.8560  -14.6568    0.0000 C   0  0
   21.9954  -15.3151    0.0000 C   0  0  2  0  0  0
   24.2867  -16.6065    0.0000 C   0  0
   19.7228  -19.2967    0.0000 C   0  0
   17.4313  -19.3094    0.0000 C   0  0
   16.2729  -17.3217    0.0000 C   0  0
   23.1473  -14.6377    0.0000 C   0  0  2  0  0  0
   21.9067  -13.9541    0.0000 C   0  0
   24.2994  -15.3024    0.0000 C   0  0
   16.2794  -18.6511    0.0000 C   0  0  2  0  0  0
   16.4376  -20.8095    0.0000 C   0  0
   18.1857  -20.7979    0.0000 C   0  0
   23.1410  -13.2578    0.0000 C   0  0  1  0  0  0
   15.0893  -19.3474    0.0000 O   0  0
   24.3247  -12.5615    0.0000 C   0  0
   21.9447  -12.5742    0.0000 C   0  0
   25.5210  -13.2451    0.0000 C   0  0
   26.7111  -12.5553    0.0000 C   0  0
   27.9074  -13.2389    0.0000 C   0  0
   29.0975  -12.5426    0.0000 C   0  0
   27.9139  -14.6125    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  1
 12 18  1  0
 14 19  1  0
 14 20  1  0
 14 21  1  0
 16 22  1  0
 19 23  1  1
 22 24  1  0
 22 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  7 13  1  1
 10 11  1  0
 15 19  1  0
 16 18  1  1
M  END
> <Source_Id>
C15915
HMDB06840

> <Synonyms>
4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol
4,4-Dimethyl-5a-cholesta-8-en-3b-ol

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
11510

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 43 43  0  0  1  0            999 V2000
   18.3233  -21.5818    0.0000 C   0  0
   19.5380  -20.8811    0.0000 C   0  0
   20.7525  -21.5818    0.0000 C   0  0
   21.9670  -20.8811    0.0000 C   0  0
   23.1818  -21.5818    0.0000 C   0  0
   24.3963  -20.8811    0.0000 C   0  0
   25.6108  -21.5818    0.0000 C   0  0
   26.8254  -20.8811    0.0000 C   0  0
   28.0400  -21.5818    0.0000 C   0  0
   29.2545  -20.8811    0.0000 C   0  0
   30.4692  -21.5818    0.0000 C   0  0
   31.6838  -20.8811    0.0000 C   0  0
   32.8982  -21.5818    0.0000 C   0  0
   34.1129  -20.8811    0.0000 C   0  0
   35.3275  -21.5818    0.0000 C   0  0
   36.5419  -20.8811    0.0000 C   0  0
   37.7566  -21.5818    0.0000 C   0  0
   38.9711  -20.8811    0.0000 C   0  0
   40.1857  -21.5818    0.0000 C   0  0
   41.4004  -20.8811    0.0000 C   0  0
   42.6148  -21.5818    0.0000 C   0  0
   43.8294  -20.8811    0.0000 C   0  0
   45.0440  -21.5818    0.0000 C   0  0
   46.2585  -20.8811    0.0000 C   0  0  1  0  0  0
   47.4732  -21.5818    0.0000 C   0  0
   48.6411  -20.8811    0.0000 C   0  0
   21.9670  -19.4798    0.0000 C   0  0
   26.8254  -19.4798    0.0000 C   0  0
   37.7566  -22.9834    0.0000 C   0  0
   42.6148  -22.9834    0.0000 C   0  0
   47.4732  -22.9834    0.0000 O   0  0
   17.1078  -20.8752    0.0000 C   0  0
   15.8924  -21.5721    0.0000 C   0  0
   15.8882  -22.9732    0.0000 C   0  0  1  0  0  0
   17.1038  -23.6798    0.0000 C   0  0
   18.3192  -22.9829    0.0000 C   0  0
   18.0885  -19.8945    0.0000 C   0  0
   16.1270  -19.8945    0.0000 C   0  0
   19.5298  -23.6867    0.0000 C   0  0
   32.8926  -22.9768    0.0000 C   0  0
   48.8257  -21.9442    0.0000 C   0  0
   46.2585  -19.4810    0.0000 O   0  0
   14.6808  -23.6655    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 25 41  1  0
 24 42  1  6
 34 43  1  1
M  END
> <Source_Id>
C15919
LMPR01070183

> <Synonyms>
Myxol
LMPR01070183

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Myxol

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O

> <MMDid>
11511

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.0255  -24.9612    0.0000 C   0  0  1  0  0  0
   25.0255  -26.3315    0.0000 C   0  0  2  0  0  0
   26.2674  -24.2791    0.0000 O   0  0
   23.7893  -24.2791    0.0000 C   0  0
   26.2674  -27.0019    0.0000 C   0  0  1  0  0  0
   23.7893  -27.0019    0.0000 O   0  0
   27.5092  -24.9612    0.0000 C   0  0  3  0  0  0
   22.7050  -25.1594    0.0000 O   0  0
   27.5092  -26.3315    0.0000 C   0  0  1  0  0  0
   26.2615  -28.3722    0.0000 O   0  0
   28.7454  -24.2791    0.0000 O   0  0
   28.7454  -27.0019    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  4
  9 12  1  1
  7  9  1  0
M  END
> <Source_Id>
C15923

> <Synonyms>
L-Gulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Gulose

> <Canonical_Smiles>
OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11512

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   25.0600  -24.9900    0.0000 C   0  0  1  0  0  0
   25.0600  -26.3200    0.0000 C   0  0  2  0  0  0
   26.2500  -24.2900    0.0000 O   0  0
   23.8000  -24.2900    0.0000 C   0  0
   26.2500  -27.0200    0.0000 C   0  0  1  0  0  0
   23.8000  -27.0200    0.0000 O   0  0
   27.5100  -24.9900    0.0000 C   0  0
   22.6800  -25.1300    0.0000 O   0  0
   27.5100  -26.3200    0.0000 C   0  0  1  0  0  0
   26.2500  -28.3500    0.0000 O   0  0
   28.7700  -24.2900    0.0000 O   0  0
   28.7700  -27.0200    0.0000 O   0  0
   30.1700  -24.2900    0.0000 P   0  0
   30.1700  -22.8900    0.0000 O   0  0
   31.5700  -24.2900    0.0000 O   0  0
   30.1700  -25.6900    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  9 12  1  1
  7  9  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C15924

> <Synonyms>
L-Gulose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Gulose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1OC(OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11513

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
   33.2992  -24.6120    0.0000 N   0  0
   31.9889  -24.1983    0.0000 C   0  0
   33.2867  -27.3265    0.0000 C   0  0
   34.1017  -23.5148    0.0000 C   0  0
   31.9889  -22.8191    0.0000 C   0  0
   30.7916  -24.8942    0.0000 N   0  0
   32.1644  -26.5114    0.0000 O   0  0
   32.8790  -28.6117    0.0000 C   0  0  1  0  0  0
   33.2992  -22.3928    0.0000 N   0  0
   30.7916  -22.1357    0.0000 C   0  0
   29.6129  -24.1983    0.0000 C   0  0
   31.0674  -27.3077    0.0000 C   0  0  1  0  0  0
   31.5063  -28.6117    0.0000 C   0  0  1  0  0  0
   33.6816  -29.7088    0.0000 O   0  0
   29.6129  -22.8191    0.0000 N   0  0
   30.7916  -20.9794    0.0000 O   0  0
   28.4983  -24.7990    0.0000 N   0  0
   29.7697  -26.8940    0.0000 C   0  0
   30.7225  -29.7212    0.0000 O   0  0
   28.5785  -27.5646    0.0000 O   0  0
   27.2183  -27.5646    0.0000 P   0  0
   25.8515  -27.5646    0.0000 O   0  0
   27.2496  -28.9752    0.0000 O   0  0
   27.2245  -26.1343    0.0000 O   0  0
   24.4913  -27.5646    0.0000 P   0  0
   23.1308  -27.5710    0.0000 O   0  0
   24.5225  -29.0379    0.0000 O   0  0
   24.4274  -26.1343    0.0000 O   0  0
   21.9461  -28.2480    0.0000 C   0  0  1  0  0  0
   20.7549  -27.5710    0.0000 O   0  0
   21.9461  -29.6147    0.0000 C   0  0  2  0  0  0
   19.5762  -28.2480    0.0000 C   0  0  2  0  0  0
   20.7549  -30.2980    0.0000 C   0  0  2  0  0  0
   23.1308  -30.2980    0.0000 O   0  0
   19.5762  -29.6147    0.0000 C   0  0  2  0  0  0
   18.4039  -27.5710    0.0000 C   0  0
   20.7549  -31.6585    0.0000 O   0  0
   18.4039  -30.4382    0.0000 O   0  0
   17.3634  -28.4485    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  1
 13 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 26  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  0
 32 36  1  6
 33 37  1  1
 35 38  1  6
 36 39  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 33 35  1  0
M  END
> <Source_Id>
C15925

> <Synonyms>
GDP-L-gulose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GDP-L-gulose

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
11514

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   25.0428  -24.9350    0.0000 C   0  0  1  0  0  0
   25.0428  -26.3323    0.0000 C   0  0  2  0  0  0
   26.2534  -24.2397    0.0000 O   0  0
   23.8453  -24.2397    0.0000 C   0  0
   26.2534  -27.0406    0.0000 C   0  0  2  0  0  0
   23.8453  -27.0406    0.0000 O   0  0
   27.4769  -24.9350    0.0000 C   0  0  1  0  0  0
   22.7700  -25.1410    0.0000 O   0  0
   27.4769  -26.3323    0.0000 C   0  0  1  0  0  0
   26.2534  -28.4379    0.0000 O   0  0
   28.6937  -24.2397    0.0000 O   0  0
   28.6937  -27.0406    0.0000 O   0  0
   30.0937  -24.2397    0.0000 P   0  0
   30.0937  -22.8397    0.0000 O   0  0
   31.4937  -24.2397    0.0000 O   0  0
   30.0937  -25.6397    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  7 11  1  6
  9 12  1  1
  7  9  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C15926

> <Synonyms>
L-Galactose 1-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Galactose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
11515

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 44 44  0  0  1  0            999 V2000
   18.3290  -20.8883    0.0000 C   0  0
   19.5441  -20.1874    0.0000 C   0  0
   20.7590  -20.8883    0.0000 C   0  0
   21.9739  -20.1874    0.0000 C   0  0
   23.1891  -20.8883    0.0000 C   0  0
   24.4040  -20.1874    0.0000 C   0  0
   25.6189  -20.8883    0.0000 C   0  0
   26.8339  -20.1874    0.0000 C   0  0
   28.0489  -20.8883    0.0000 C   0  0
   29.2638  -20.1874    0.0000 C   0  0
   30.4789  -20.8883    0.0000 C   0  0
   31.6939  -20.1874    0.0000 C   0  0
   32.9087  -20.8883    0.0000 C   0  0
   34.1238  -20.1874    0.0000 C   0  0
   35.3387  -20.8883    0.0000 C   0  0
   36.5535  -20.1874    0.0000 C   0  0
   37.7686  -20.8883    0.0000 C   0  0
   38.9835  -20.1874    0.0000 C   0  0
   40.1985  -20.8883    0.0000 C   0  0
   41.4136  -20.1874    0.0000 C   0  0
   42.6284  -20.8883    0.0000 C   0  0
   43.8434  -20.1874    0.0000 C   0  0
   45.0584  -20.8883    0.0000 C   0  0
   46.2733  -20.1874    0.0000 C   0  0  1  0  0  0
   47.4884  -20.8883    0.0000 C   0  0
   48.6567  -20.1874    0.0000 C   0  0
   21.9739  -18.7857    0.0000 C   0  0
   26.8339  -18.7857    0.0000 C   0  0
   37.7686  -22.2904    0.0000 C   0  0
   42.6284  -22.2904    0.0000 C   0  0
   47.4884  -22.2904    0.0000 O   0  0
   17.1131  -20.1815    0.0000 C   0  0
   15.8973  -20.8786    0.0000 C   0  0
   15.8931  -22.2802    0.0000 C   0  0  1  0  0  0
   17.1091  -22.9870    0.0000 C   0  0
   18.3249  -22.2899    0.0000 C   0  0
   18.0942  -19.2005    0.0000 C   0  0
   16.1320  -19.2005    0.0000 C   0  0
   19.5359  -22.9939    0.0000 C   0  0
   32.9031  -22.2838    0.0000 C   0  0
   48.8413  -21.2509    0.0000 C   0  0
   46.2733  -18.7869    0.0000 O   0  0
   14.6854  -22.9727    0.0000 O   0  0
   17.1047  -24.3676    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 25 41  1  0
 24 42  1  6
 34 43  1  1
 35 44  2  0
M  END
> <Source_Id>
C15928
LMPR01070103

> <Synonyms>
4-Ketomyxol
LMPR01070103

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4-Ketomyxol

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O

> <MMDid>
11516

> <Molecular_Formula>
C40H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.40221

$$$$

  SciTegic01210910592D

 44 44  0  0  1  0            999 V2000
   17.6933  -20.1818    0.0000 C   0  0
   18.9080  -19.4811    0.0000 C   0  0
   20.1225  -20.1818    0.0000 C   0  0
   21.3370  -19.4811    0.0000 C   0  0
   22.5518  -20.1818    0.0000 C   0  0
   23.7663  -19.4811    0.0000 C   0  0
   24.9808  -20.1818    0.0000 C   0  0
   26.1954  -19.4811    0.0000 C   0  0
   27.4100  -20.1818    0.0000 C   0  0
   28.6245  -19.4811    0.0000 C   0  0
   29.8392  -20.1818    0.0000 C   0  0
   31.0538  -19.4811    0.0000 C   0  0
   32.2682  -20.1818    0.0000 C   0  0
   33.4829  -19.4811    0.0000 C   0  0
   34.6975  -20.1818    0.0000 C   0  0
   35.9119  -19.4811    0.0000 C   0  0
   37.1266  -20.1818    0.0000 C   0  0
   38.3411  -19.4811    0.0000 C   0  0
   39.5557  -20.1818    0.0000 C   0  0
   40.7704  -19.4811    0.0000 C   0  0
   41.9848  -20.1818    0.0000 C   0  0
   43.1994  -19.4811    0.0000 C   0  0
   44.4140  -20.1818    0.0000 C   0  0
   45.6285  -19.4811    0.0000 C   0  0  1  0  0  0
   46.8432  -20.1818    0.0000 C   0  0
   48.0111  -19.4811    0.0000 C   0  0
   21.3370  -18.0798    0.0000 C   0  0
   26.1954  -18.0798    0.0000 C   0  0
   37.1266  -21.5834    0.0000 C   0  0
   41.9848  -21.5834    0.0000 C   0  0
   46.8432  -21.5834    0.0000 O   0  0
   16.4778  -19.4752    0.0000 C   0  0
   15.2624  -20.1721    0.0000 C   0  0
   15.2582  -21.5732    0.0000 C   0  0  1  0  0  0
   16.4738  -22.2798    0.0000 C   0  0
   17.6892  -21.5829    0.0000 C   0  0
   17.4585  -18.4945    0.0000 C   0  0
   15.4970  -18.4945    0.0000 C   0  0
   18.8998  -22.2867    0.0000 C   0  0
   32.2626  -21.5768    0.0000 C   0  0
   48.1957  -20.5442    0.0000 C   0  0
   45.6285  -18.0810    0.0000 O   0  0
   14.0508  -22.2655    0.0000 O   0  0
   16.4694  -23.6599    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 25 41  1  0
 24 42  1  6
 34 43  1  1
 35 44  1  0
M  END
> <Source_Id>
C15932

> <Synonyms>
4-Hydroxymyxol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxymyxol

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O

> <MMDid>
11517

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 42 42  0  0  1  0            999 V2000
   17.7532  -21.5700    0.0000 C   0  0
   18.9672  -20.8697    0.0000 C   0  0
   20.1809  -21.5700    0.0000 C   0  0
   21.3947  -20.8697    0.0000 C   0  0
   22.6089  -21.5700    0.0000 C   0  0
   23.8226  -20.8697    0.0000 C   0  0
   25.0364  -21.5700    0.0000 C   0  0
   26.2503  -20.8697    0.0000 C   0  0
   27.4642  -21.5700    0.0000 C   0  0
   28.6779  -20.8697    0.0000 C   0  0
   29.8920  -21.5700    0.0000 C   0  0
   31.1058  -20.8697    0.0000 C   0  0
   32.3195  -21.5700    0.0000 C   0  0
   33.5336  -20.8697    0.0000 C   0  0
   34.7474  -21.5700    0.0000 C   0  0
   35.9611  -20.8697    0.0000 C   0  0
   37.1751  -21.5700    0.0000 C   0  0
   38.3889  -20.8697    0.0000 C   0  0
   39.6027  -21.5700    0.0000 C   0  0
   40.8168  -20.8697    0.0000 C   0  0
   42.0305  -21.5700    0.0000 C   0  0
   43.2443  -20.8697    0.0000 C   0  0
   44.4583  -21.5700    0.0000 C   0  0
   45.6720  -20.8697    0.0000 C   0  0  1  0  0  0
   46.8860  -21.5700    0.0000 C   0  0
   48.0533  -20.8697    0.0000 C   0  0
   21.3947  -19.4692    0.0000 C   0  0
   26.2503  -19.4692    0.0000 C   0  0
   37.1751  -22.9707    0.0000 C   0  0
   42.0305  -22.9707    0.0000 C   0  0
   46.8860  -22.9707    0.0000 O   0  0
   16.5384  -20.8638    0.0000 C   0  0
   15.3237  -21.5603    0.0000 C   0  0
   15.3195  -22.9605    0.0000 C   0  0
   16.5344  -23.6667    0.0000 C   0  0
   17.7491  -22.9702    0.0000 C   0  0
   18.9590  -23.6736    0.0000 C   0  0
   32.3139  -22.9641    0.0000 C   0  0
   48.2377  -21.9322    0.0000 C   0  0
   45.6720  -19.4704    0.0000 O   0  0
   15.5485  -19.8739    0.0000 C   0  0
   17.5283  -19.8739    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 25 39  1  0
 24 40  1  6
 32 41  1  0
 32 42  1  0
M  END
> <Source_Id>
C15933
LMPR01070185

> <Synonyms>
Deoxymyxol
LMPR01070185

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deoxymyxol

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O

> <MMDid>
11518

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 54 55  0  0  1  0            999 V2000
   13.3145  -23.1625    0.0000 C   0  0
   14.4957  -22.4676    0.0000 C   0  0
   15.6770  -23.1625    0.0000 C   0  0
   16.9278  -22.4676    0.0000 C   0  0
   18.1090  -23.1625    0.0000 C   0  0
   19.2904  -22.4676    0.0000 C   0  0
   20.5412  -23.1625    0.0000 C   0  0
   21.7224  -22.4676    0.0000 C   0  0
   22.9732  -23.1625    0.0000 C   0  0
   24.1545  -22.4676    0.0000 C   0  0
   25.3358  -23.1625    0.0000 C   0  0
   26.5866  -22.4676    0.0000 C   0  0
   27.7678  -23.1625    0.0000 C   0  0
   28.9491  -22.4676    0.0000 C   0  0
   30.1999  -23.1625    0.0000 C   0  0
   31.3812  -22.4676    0.0000 C   0  0
   32.5625  -23.1625    0.0000 C   0  0
   33.8133  -22.4676    0.0000 C   0  0
   34.9945  -23.1625    0.0000 C   0  0
   36.1758  -22.4676    0.0000 C   0  0
   37.4266  -23.1625    0.0000 C   0  0
   38.6079  -22.4676    0.0000 C   0  0
   39.7892  -23.1625    0.0000 C   0  0
   41.0400  -22.4676    0.0000 C   0  0  1  0  0  0
   42.2212  -23.1625    0.0000 C   0  0
   43.4025  -22.4676    0.0000 C   0  0
   16.9278  -21.0779    0.0000 C   0  0
   21.7224  -21.0779    0.0000 C   0  0
   32.5625  -24.5522    0.0000 C   0  0
   37.4266  -24.5522    0.0000 C   0  0
   42.2212  -24.5522    0.0000 O   0  0
   12.0637  -22.4676    0.0000 C   0  0
   10.8823  -23.1625    0.0000 C   0  0
   10.8823  -24.5522    0.0000 C   0  0
   12.0637  -25.2471    0.0000 C   0  0
   13.3145  -24.5522    0.0000 C   0  0
   14.4957  -25.2471    0.0000 C   0  0
   27.7678  -24.5522    0.0000 C   0  0
   43.5415  -23.5099    0.0000 C   0  0
   41.0400  -21.0779    0.0000 O   0  0
   41.0400  -19.2017    0.0000 C   0  0  1  0  0  0
   39.7784  -18.5231    0.0000 C   0  0  2  0  0  0
   42.2258  -18.4770    0.0000 O   0  0
   39.7717  -17.1265    0.0000 C   0  0  1  0  0  0
   38.5860  -19.3169    0.0000 O   0  0
   42.2192  -17.0803    0.0000 C   0  0  2  0  0  0
   40.9576  -16.4018    0.0000 C   0  0  1  0  0  0
   38.5728  -16.5237    0.0000 O   0  0
   43.3359  -16.3490    0.0000 C   0  0
   40.8818  -14.9985    0.0000 O   0  0
   39.6783  -14.3036    0.0000 C   0  0
   37.3824  -18.6220    0.0000 C   0  0
   11.0737  -21.4777    0.0000 C   0  0
   13.0537  -21.4777    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 25 39  1  0
 24 40  1  6
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 44 47  1  0
 44 48  1  6
 46 49  1  6
 47 50  1  6
 46 47  1  0
 41 40  1  1
 50 51  1  0
 45 52  1  0
 32 53  1  0
 32 54  1  0
M  END
> <Source_Id>
C15935

> <Synonyms>
(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)

> <Canonical_Smiles>
CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)\C)\C)\C)C(C)(C)O)[C@@H](OC)[C@@H]1O

> <MMDid>
11519

> <Molecular_Formula>
C48H70O6

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.51724

$$$$

  SciTegic01210910592D

 55 56  0  0  1  0            999 V2000
   13.8660  -23.1509    0.0000 C   0  0
   15.0466  -22.4563    0.0000 C   0  0
   16.2274  -23.1509    0.0000 C   0  0
   17.4776  -22.4563    0.0000 C   0  0
   18.6582  -23.1509    0.0000 C   0  0
   19.8389  -22.4563    0.0000 C   0  0
   21.0891  -23.1509    0.0000 C   0  0
   22.2698  -22.4563    0.0000 C   0  0
   23.5200  -23.1509    0.0000 C   0  0
   24.7007  -22.4563    0.0000 C   0  0
   25.8814  -23.1509    0.0000 C   0  0
   27.1316  -22.4563    0.0000 C   0  0
   28.3122  -23.1509    0.0000 C   0  0
   29.4929  -22.4563    0.0000 C   0  0
   30.7432  -23.1509    0.0000 C   0  0
   31.9238  -22.4563    0.0000 C   0  0
   33.1045  -23.1509    0.0000 C   0  0
   34.3547  -22.4563    0.0000 C   0  0
   35.5354  -23.1509    0.0000 C   0  0
   36.7161  -22.4563    0.0000 C   0  0
   37.9663  -23.1509    0.0000 C   0  0
   39.1470  -22.4563    0.0000 C   0  0
   40.3277  -23.1509    0.0000 C   0  0
   41.5779  -22.4563    0.0000 C   0  0  1  0  0  0
   42.7585  -23.1509    0.0000 C   0  0
   43.9393  -22.4563    0.0000 C   0  0
   17.4776  -21.0673    0.0000 C   0  0
   22.2698  -21.0673    0.0000 C   0  0
   33.1045  -24.5399    0.0000 C   0  0
   37.9663  -24.5399    0.0000 C   0  0
   42.7585  -24.5399    0.0000 O   0  0
   12.6158  -22.4563    0.0000 C   0  0
   11.4350  -23.1509    0.0000 C   0  0
   11.4350  -24.5399    0.0000 C   0  0  1  0  0  0
   12.6158  -25.2345    0.0000 C   0  0
   13.8660  -24.5399    0.0000 C   0  0
   15.0466  -25.2345    0.0000 C   0  0
   28.3122  -24.5399    0.0000 C   0  0
   44.0782  -23.4981    0.0000 C   0  0
   41.5779  -21.0673    0.0000 O   0  0
   41.5779  -19.1921    0.0000 C   0  0  1  0  0  0
   40.3169  -18.5138    0.0000 C   0  0  2  0  0  0
   42.7631  -18.4677    0.0000 O   0  0
   40.3102  -17.1179    0.0000 C   0  0  1  0  0  0
   39.1251  -19.3072    0.0000 O   0  0
   42.7565  -17.0717    0.0000 C   0  0  2  0  0  0
   41.4955  -16.3935    0.0000 C   0  0  1  0  0  0
   39.1119  -16.5153    0.0000 O   0  0
   43.8727  -16.3407    0.0000 C   0  0
   41.4198  -14.9909    0.0000 O   0  0
   40.2168  -14.2964    0.0000 C   0  0
   37.9221  -18.6127    0.0000 C   0  0
   10.1883  -25.2530    0.0000 O   0  0
   13.6057  -21.4664    0.0000 C   0  0
   11.6258  -21.4664    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 25 39  1  0
 24 40  1  6
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 44 47  1  0
 44 48  1  6
 46 49  1  6
 47 50  1  6
 46 47  1  0
 41 40  1  1
 50 51  1  0
 45 52  1  0
 34 53  1  1
 32 54  1  0
 32 55  1  0
M  END
> <Source_Id>
C15937

> <Synonyms>
(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)

> <Canonical_Smiles>
CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)\C)\C)\C)C(C)(C)O)[C@@H](OC)[C@@H]1O

> <MMDid>
11520

> <Molecular_Formula>
C48H70O7

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.512155

$$$$

  SciTegic01210910592D

 52 53  0  0  1  0            999 V2000
   13.3093  -22.8054    0.0000 C   0  0
   14.4902  -22.1107    0.0000 C   0  0
   15.6711  -22.8054    0.0000 C   0  0
   16.9216  -22.1107    0.0000 C   0  0
   18.1024  -22.8054    0.0000 C   0  0
   19.2834  -22.1107    0.0000 C   0  0
   20.5339  -22.8054    0.0000 C   0  0
   21.7147  -22.1107    0.0000 C   0  0
   22.9652  -22.8054    0.0000 C   0  0
   24.1461  -22.1107    0.0000 C   0  0
   25.3270  -22.8054    0.0000 C   0  0
   26.5774  -22.1107    0.0000 C   0  0
   27.7583  -22.8054    0.0000 C   0  0
   28.9393  -22.1107    0.0000 C   0  0
   30.1897  -22.8054    0.0000 C   0  0
   31.3706  -22.1107    0.0000 C   0  0
   32.5516  -22.8054    0.0000 C   0  0
   33.8020  -22.1107    0.0000 C   0  0
   34.9829  -22.8054    0.0000 C   0  0
   36.1638  -22.1107    0.0000 C   0  0
   37.4143  -22.8054    0.0000 C   0  0
   38.5951  -22.1107    0.0000 C   0  0
   39.7761  -22.8054    0.0000 C   0  0
   41.0266  -22.1107    0.0000 C   0  0  1  0  0  0
   42.2074  -22.8054    0.0000 C   0  0
   43.3884  -22.1107    0.0000 C   0  0
   16.9216  -20.7214    0.0000 C   0  0
   21.7147  -20.7214    0.0000 C   0  0
   32.5516  -24.1947    0.0000 C   0  0
   37.4143  -24.1947    0.0000 C   0  0
   42.2074  -24.1947    0.0000 O   0  0
   12.0589  -22.1107    0.0000 C   0  0
   10.8779  -22.8054    0.0000 C   0  0
   10.8779  -24.1947    0.0000 C   0  0
   12.0589  -24.8894    0.0000 C   0  0
   13.3093  -24.1947    0.0000 C   0  0
   14.4902  -24.8894    0.0000 C   0  0
   27.7583  -24.1947    0.0000 C   0  0
   43.5274  -23.1527    0.0000 C   0  0
   41.0266  -20.7214    0.0000 O   0  0
   41.0266  -18.8458    0.0000 C   0  0  1  0  0  0
   39.7653  -18.1674    0.0000 C   0  0  2  0  0  0
   42.2120  -18.1214    0.0000 O   0  0
   39.7586  -16.7712    0.0000 C   0  0  1  0  0  0
   38.5733  -18.9610    0.0000 O   0  0
   42.2054  -16.7250    0.0000 C   0  0  2  0  0  0
   40.9442  -16.0467    0.0000 C   0  0  1  0  0  0
   38.5601  -16.1686    0.0000 O   0  0
   43.3218  -15.9940    0.0000 C   0  0
   40.8684  -14.6438    0.0000 O   0  0
   11.0689  -21.1208    0.0000 C   0  0
   13.0488  -21.1208    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 25 39  1  0
 24 40  1  6
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 44 47  1  0
 44 48  1  6
 46 49  1  6
 47 50  1  6
 46 47  1  0
 41 40  1  1
 32 51  1  0
 32 52  1  0
M  END
> <Source_Id>
C15940

> <Synonyms>
(2'S)-Deoxymyxol 2'-alpha-L-fucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2'S)-Deoxymyxol 2'-alpha-L-fucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)\C)\C)\C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
11521

> <Molecular_Formula>
C46H66O6

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.48594

$$$$

  SciTegic01210910592D

 53 54  0  0  1  0            999 V2000
   13.9309  -22.7941    0.0000 C   0  0
   15.1112  -22.0998    0.0000 C   0  0
   16.2916  -22.7941    0.0000 C   0  0
   17.5415  -22.0998    0.0000 C   0  0
   18.7217  -22.7941    0.0000 C   0  0
   19.9021  -22.0998    0.0000 C   0  0
   21.1520  -22.7941    0.0000 C   0  0
   22.3322  -22.0998    0.0000 C   0  0
   23.5821  -22.7941    0.0000 C   0  0
   24.7625  -22.0998    0.0000 C   0  0
   25.9428  -22.7941    0.0000 C   0  0
   27.1926  -22.0998    0.0000 C   0  0
   28.3729  -22.7941    0.0000 C   0  0
   29.5533  -22.0998    0.0000 C   0  0
   30.8031  -22.7941    0.0000 C   0  0
   31.9835  -22.0998    0.0000 C   0  0
   33.1639  -22.7941    0.0000 C   0  0
   34.4137  -22.0998    0.0000 C   0  0
   35.5940  -22.7941    0.0000 C   0  0
   36.7743  -22.0998    0.0000 C   0  0
   38.0242  -22.7941    0.0000 C   0  0
   39.2045  -22.0998    0.0000 C   0  0
   40.3849  -22.7941    0.0000 C   0  0
   41.6348  -22.0998    0.0000 C   0  0  1  0  0  0
   42.8150  -22.7941    0.0000 C   0  0
   43.9954  -22.0998    0.0000 C   0  0
   17.5415  -20.7112    0.0000 C   0  0
   22.3322  -20.7112    0.0000 C   0  0
   33.1639  -24.1828    0.0000 C   0  0
   38.0242  -24.1828    0.0000 C   0  0
   42.8150  -24.1828    0.0000 O   0  0
   12.6811  -22.0998    0.0000 C   0  0
   11.5007  -22.7941    0.0000 C   0  0
   11.5007  -24.1828    0.0000 C   0  0  1  0  0  0
   12.6811  -24.8771    0.0000 C   0  0
   13.9309  -24.1828    0.0000 C   0  0
   15.1112  -24.8771    0.0000 C   0  0
   28.3729  -24.1828    0.0000 C   0  0
   44.1344  -23.1413    0.0000 C   0  0
   41.6348  -20.7112    0.0000 O   0  0
   41.6348  -18.8365    0.0000 C   0  0  1  0  0  0
   40.3741  -18.1584    0.0000 C   0  0  2  0  0  0
   42.8196  -18.1124    0.0000 O   0  0
   40.3674  -16.7629    0.0000 C   0  0  1  0  0  0
   39.1827  -18.9516    0.0000 O   0  0
   42.8130  -16.7167    0.0000 C   0  0  2  0  0  0
   41.5524  -16.0387    0.0000 C   0  0  1  0  0  0
   39.1695  -16.1606    0.0000 O   0  0
   43.9289  -15.9860    0.0000 C   0  0
   41.4767  -14.6365    0.0000 O   0  0
   10.2540  -24.8955    0.0000 O   0  0
   11.6912  -21.1098    0.0000 C   0  0
   13.6711  -21.1098    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 25 39  1  0
 24 40  1  6
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 44 47  1  0
 44 48  1  6
 46 49  1  6
 47 50  1  6
 46 47  1  0
 41 40  1  1
 34 51  1  1
 32 52  1  0
 32 53  1  0
M  END
> <Source_Id>
C15941

> <Synonyms>
(3R,2'S)-Myxol 2'-alpha-L-fucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3R,2'S)-Myxol 2'-alpha-L-fucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)\C)\C)\C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
11522

> <Molecular_Formula>
C46H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.480855

$$$$

  SciTegic01210910592D

 54 55  0  0  1  0            999 V2000
   13.8673  -22.1024    0.0000 C   0  0
   15.0481  -21.4079    0.0000 C   0  0
   16.2289  -22.1024    0.0000 C   0  0
   17.4792  -21.4079    0.0000 C   0  0
   18.6599  -22.1024    0.0000 C   0  0
   19.8407  -21.4079    0.0000 C   0  0
   21.0910  -22.1024    0.0000 C   0  0
   22.2717  -21.4079    0.0000 C   0  0
   23.5220  -22.1024    0.0000 C   0  0
   24.7028  -21.4079    0.0000 C   0  0
   25.8836  -22.1024    0.0000 C   0  0
   27.1338  -21.4079    0.0000 C   0  0
   28.3145  -22.1024    0.0000 C   0  0
   29.4954  -21.4079    0.0000 C   0  0
   30.7456  -22.1024    0.0000 C   0  0
   31.9264  -21.4079    0.0000 C   0  0
   33.1073  -22.1024    0.0000 C   0  0
   34.3575  -21.4079    0.0000 C   0  0
   35.5382  -22.1024    0.0000 C   0  0
   36.7190  -21.4079    0.0000 C   0  0
   37.9693  -22.1024    0.0000 C   0  0
   39.1500  -21.4079    0.0000 C   0  0
   40.3309  -22.1024    0.0000 C   0  0
   41.5812  -21.4079    0.0000 C   0  0  1  0  0  0
   42.7618  -22.1024    0.0000 C   0  0
   43.9427  -21.4079    0.0000 C   0  0
   17.4792  -20.0188    0.0000 C   0  0
   22.2717  -20.0188    0.0000 C   0  0
   33.1073  -23.4916    0.0000 C   0  0
   37.9693  -23.4916    0.0000 C   0  0
   42.7618  -23.4916    0.0000 O   0  0
   12.6171  -21.4079    0.0000 C   0  0
   11.4363  -22.1024    0.0000 C   0  0
   11.4363  -23.4916    0.0000 C   0  0  1  0  0  0
   12.6171  -24.1862    0.0000 C   0  0
   13.8673  -23.4916    0.0000 C   0  0
   15.0481  -24.1862    0.0000 C   0  0
   28.3145  -23.4916    0.0000 C   0  0
   44.0817  -22.4498    0.0000 C   0  0
   41.5812  -20.0188    0.0000 O   0  0
   41.5812  -18.1434    0.0000 C   0  0  1  0  0  0
   40.3201  -17.4651    0.0000 C   0  0  2  0  0  0
   42.7664  -17.4191    0.0000 O   0  0
   40.3133  -16.0691    0.0000 C   0  0  1  0  0  0
   39.1282  -18.2586    0.0000 O   0  0
   42.7598  -16.0229    0.0000 C   0  0  2  0  0  0
   41.4988  -15.3446    0.0000 C   0  0  1  0  0  0
   39.1150  -15.4666    0.0000 O   0  0
   43.8761  -15.2919    0.0000 C   0  0
   41.4230  -13.9419    0.0000 O   0  0
   10.1891  -24.2046    0.0000 O   0  0
   12.6000  -25.5596    0.0000 O   0  0
   11.6271  -20.4179    0.0000 C   0  0
   13.6070  -20.4179    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 36 37  1  0
 13 38  1  0
 25 39  1  0
 24 40  1  6
 41 42  1  0
 41 43  1  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 44 47  1  0
 44 48  1  6
 46 49  1  6
 47 50  1  6
 46 47  1  0
 41 40  1  1
 34 51  1  1
 35 52  2  0
 32 53  1  0
 32 54  1  0
M  END
> <Source_Id>
C15942

> <Synonyms>
(3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C)\C)\C)\C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
11523

> <Molecular_Formula>
C46H64O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.46012

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
   17.2245  -20.5487    0.0000 C   0  0
   17.2245  -21.9498    0.0000 C   0  0
   18.4378  -22.6503    0.0000 C   0  0
   19.6512  -21.9498    0.0000 C   0  0
   19.6512  -20.5487    0.0000 C   0  0
   18.4378  -19.8482    0.0000 C   0  0
   20.8664  -19.8482    0.0000 C   0  0
   22.0797  -20.5487    0.0000 C   0  0
   23.2931  -19.8482    0.0000 C   0  0
   24.5064  -20.5487    0.0000 C   0  0
   25.7198  -19.8482    0.0000 C   0  0
   26.9332  -20.5487    0.0000 C   0  0
   28.1465  -19.8482    0.0000 C   0  0
   29.3599  -20.5487    0.0000 C   0  0
   30.5732  -19.8482    0.0000 C   0  0
   31.7866  -20.5487    0.0000 C   0  0
   33.0000  -19.8482    0.0000 C   0  0
   34.2133  -20.5487    0.0000 C   0  0
   35.4266  -19.8482    0.0000 C   0  0
   36.6401  -20.5487    0.0000 C   0  0
   37.8534  -19.8482    0.0000 C   0  0
   39.0667  -20.5487    0.0000 C   0  0
   40.2801  -19.8482    0.0000 C   0  0
   41.4935  -20.5487    0.0000 C   0  0
   42.7068  -19.8482    0.0000 C   0  0
   43.9381  -20.5487    0.0000 C   0  0
   45.1470  -19.8406    0.0000 C   0  0
   45.1381  -18.4395    0.0000 C   0  0
   43.9068  -17.7390    0.0000 C   0  0
   42.7446  -18.4471    0.0000 C   0  0
   41.5170  -17.7356    0.0000 C   0  0
   39.0667  -21.9498    0.0000 C   0  0
   34.2133  -21.9498    0.0000 C   0  0
   28.1465  -18.4471    0.0000 C   0  0
   23.2931  -18.4471    0.0000 C   0  0
   20.8660  -22.6511    0.0000 C   0  0
   18.4378  -18.4482    0.0000 C   0  0
   16.0224  -19.8550    0.0000 C   0  0
   43.9467  -21.9799    0.0000 C   0  0
   46.3528  -20.5263    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 30 31  1  0
 22 32  1  0
 18 33  1  0
 13 34  1  0
  9 35  1  0
  4 36  1  0
  6 37  1  0
  1 38  1  0
 26 39  1  0
 27 40  1  0
M  END
> <Source_Id>
C15943
LMPR01070124

> <Synonyms>
Isorenieratene
LMPR01070124

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Isorenieratene

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)\C=C\C=C(/C)\C=C\c2c(C)ccc(C)c2C

> <MMDid>
11524

> <Molecular_Formula>
C40H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.3756

$$$$

  SciTegic01210910592D

 64 66  0  0  1  0            999 V2000
   23.5011  -17.9598    0.0000 C   0  0
   22.2392  -17.2587    0.0000 C   0  0
   23.5011  -19.3621    0.0000 C   0  0
   24.6931  -17.2587    0.0000 C   0  0
   21.0472  -17.9598    0.0000 C   0  0
   22.9403  -15.9967    0.0000 C   0  0
   21.5381  -15.9967    0.0000 C   0  0
   22.2392  -20.0632    0.0000 C   0  0
   24.6931  -20.0632    0.0000 C   0  0
   25.8850  -17.9598    0.0000 C   0  0
   21.0472  -19.3621    0.0000 C   0  0  1  0  0  0
   27.1470  -17.2587    0.0000 C   0  0
   28.3389  -17.9598    0.0000 C   0  0
   27.1470  -15.8565    0.0000 C   0  0
   29.5309  -17.2587    0.0000 C   0  0
   30.7929  -17.9598    0.0000 C   0  0
   31.9847  -17.2587    0.0000 C   0  0
   33.1767  -17.9598    0.0000 C   0  0
   31.9847  -15.8565    0.0000 C   0  0
   34.4387  -17.2587    0.0000 C   0  0
   35.6306  -17.9598    0.0000 C   0  0
   36.8226  -17.2587    0.0000 C   0  0
   38.0144  -17.9598    0.0000 C   0  0
   39.2765  -17.2587    0.0000 C   0  0
   38.0144  -19.3621    0.0000 C   0  0
   40.4683  -17.9598    0.0000 C   0  0
   41.6603  -17.2587    0.0000 C   0  0
   42.9222  -17.9598    0.0000 C   0  0
   44.1142  -17.3287    0.0000 C   0  0
   42.9222  -19.3621    0.0000 C   0  0
   45.3061  -18.0298    0.0000 C   0  0
   46.5682  -17.3287    0.0000 C   0  0
   47.7600  -18.0298    0.0000 C   0  0
   46.5682  -15.9265    0.0000 C   0  0
   48.9520  -17.3287    0.0000 C   0  0
   47.4095  -19.3621    0.0000 C   0  0
   48.4611  -19.2218    0.0000 C   0  0
   47.7600  -15.2254    0.0000 C   0  0
   45.3061  -15.2254    0.0000 C   0  0
   48.9520  -15.9265    0.0000 C   0  0
   19.8554  -20.0632    0.0000 O   0  0
   18.6082  -20.7228    0.0000 C   0  0
   17.4428  -20.0624    0.0000 O   0  0
   16.1956  -20.7219    0.0000 C   0  0  1  0  0  0
   16.2276  -22.1239    0.0000 C   0  0  2  0  0  0
   17.4500  -22.8252    0.0000 C   0  0  1  0  0  0
   18.6402  -22.1247    0.0000 C   0  0  1  0  0  0
   14.9732  -20.0206    0.0000 C   0  0
   13.7831  -20.7212    0.0000 O   0  0
   14.9930  -22.8579    0.0000 O   0  0
   19.8663  -22.8072    0.0000 O   0  0
   17.4578  -24.2376    0.0000 O   0  0
   12.5377  -20.0166    0.0000 C   0  0
   12.5305  -18.5943    0.0000 O   0  0
   11.3194  -20.7311    0.0000 C   0  0
   10.1311  -20.0557    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    7.7427  -20.0653    0.0000 C   0  0
    6.5668  -20.7547    0.0000 C   0  0
    5.3583  -20.0676    0.0000 C   0  0
    6.5763  -22.1485    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 56 57  1  0
 57 62  1  0
 62 63  1  0
 63 64  1  0
 64 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  4  57  62  63  64
M  SBL   1  2  62  66
M  SPA   1  1  57
M  SMT   1 4
M  SDI   1  4    8.3300  -21.6300    8.3300  -19.3900
M  SDI   1  4    9.4500  -19.3900    9.4500  -21.6300
M  END
> <Source_Id>
C15952

> <Synonyms>
Thermocryptoxanthin-11

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermocryptoxanthin-11

> <Canonical_Smiles>
CC(C)CCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11525

> <Molecular_Formula>
C57H86O7

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.637355

$$$$

  SciTegic01210910592D

 66 68  0  0  1  0            999 V2000
   23.5011  -17.9598    0.0000 C   0  0
   22.2392  -17.2587    0.0000 C   0  0
   23.5011  -19.3621    0.0000 C   0  0
   24.6931  -17.2587    0.0000 C   0  0
   21.0472  -17.9598    0.0000 C   0  0
   22.9403  -15.9967    0.0000 C   0  0
   21.5381  -15.9967    0.0000 C   0  0
   22.2392  -20.0632    0.0000 C   0  0
   24.6931  -20.0632    0.0000 C   0  0
   25.8850  -17.9598    0.0000 C   0  0
   21.0472  -19.3621    0.0000 C   0  0  1  0  0  0
   27.1470  -17.2587    0.0000 C   0  0
   28.3389  -17.9598    0.0000 C   0  0
   27.1470  -15.8565    0.0000 C   0  0
   29.5309  -17.2587    0.0000 C   0  0
   30.7929  -17.9598    0.0000 C   0  0
   31.9847  -17.2587    0.0000 C   0  0
   33.1767  -17.9598    0.0000 C   0  0
   31.9847  -15.8565    0.0000 C   0  0
   34.4387  -17.2587    0.0000 C   0  0
   35.6306  -17.9598    0.0000 C   0  0
   36.8226  -17.2587    0.0000 C   0  0
   38.0144  -17.9598    0.0000 C   0  0
   39.2765  -17.2587    0.0000 C   0  0
   38.0144  -19.3621    0.0000 C   0  0
   40.4683  -17.9598    0.0000 C   0  0
   41.6603  -17.2587    0.0000 C   0  0
   42.9222  -17.9598    0.0000 C   0  0
   44.1142  -17.3287    0.0000 C   0  0
   42.9222  -19.3621    0.0000 C   0  0
   45.3061  -18.0298    0.0000 C   0  0
   46.5682  -17.3287    0.0000 C   0  0
   47.7600  -18.0298    0.0000 C   0  0
   46.5682  -15.9265    0.0000 C   0  0
   48.9520  -17.3287    0.0000 C   0  0
   47.4095  -19.3621    0.0000 C   0  0
   48.4611  -19.2218    0.0000 C   0  0
   47.7600  -15.2254    0.0000 C   0  0
   45.3061  -15.2254    0.0000 C   0  0
   48.9520  -15.9265    0.0000 C   0  0
   19.8554  -20.0632    0.0000 O   0  0
   18.6082  -20.7228    0.0000 C   0  0
   17.4428  -20.0624    0.0000 O   0  0
   16.1956  -20.7219    0.0000 C   0  0  1  0  0  0
   16.2276  -22.1239    0.0000 C   0  0  2  0  0  0
   17.4500  -22.8252    0.0000 C   0  0  1  0  0  0
   18.6402  -22.1247    0.0000 C   0  0  1  0  0  0
   14.9732  -20.0206    0.0000 C   0  0
   13.7831  -20.7212    0.0000 O   0  0
   14.9930  -22.8579    0.0000 O   0  0
   19.8663  -22.8072    0.0000 O   0  0
   17.4578  -24.2376    0.0000 O   0  0
   12.5377  -20.0166    0.0000 C   0  0
   12.5305  -18.5943    0.0000 O   0  0
   11.3194  -20.7311    0.0000 C   0  0
   10.1311  -20.0557    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    7.7427  -20.0653    0.0000 C   0  0
    6.5668  -20.7547    0.0000 C   0  0
    5.3583  -20.0676    0.0000 C   0  0
    6.5763  -22.1485    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
    8.9472  -20.7500    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 56 57  1  0
 57 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  6  57  62  63  64  65  66
M  SBL   1  2  62  68
M  SPA   1  1  57
M  SMT   1 6
M  SDI   1  4    8.3300  -21.6300    8.3300  -19.3900
M  SDI   1  4    9.4500  -19.3900    9.4500  -21.6300
M  END
> <Source_Id>
C15954

> <Synonyms>
Thermocryptoxanthin-13

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermocryptoxanthin-13

> <Canonical_Smiles>
CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11526

> <Molecular_Formula>
C59H90O7

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.668655

$$$$

  SciTegic01210910592D

 68 70  0  0  1  0            999 V2000
   26.6511  -19.7098    0.0000 C   0  0
   25.3892  -19.0087    0.0000 C   0  0
   26.6511  -21.1121    0.0000 C   0  0
   27.8431  -19.0087    0.0000 C   0  0
   24.1972  -19.7098    0.0000 C   0  0
   26.0903  -17.7467    0.0000 C   0  0
   24.6881  -17.7467    0.0000 C   0  0
   25.3892  -21.8132    0.0000 C   0  0
   27.8431  -21.8132    0.0000 C   0  0
   29.0350  -19.7098    0.0000 C   0  0
   24.1972  -21.1121    0.0000 C   0  0  1  0  0  0
   30.2970  -19.0087    0.0000 C   0  0
   31.4889  -19.7098    0.0000 C   0  0
   30.2970  -17.6065    0.0000 C   0  0
   32.6809  -19.0087    0.0000 C   0  0
   33.9429  -19.7098    0.0000 C   0  0
   35.1347  -19.0087    0.0000 C   0  0
   36.3267  -19.7098    0.0000 C   0  0
   35.1347  -17.6065    0.0000 C   0  0
   37.5887  -19.0087    0.0000 C   0  0
   38.7806  -19.7098    0.0000 C   0  0
   39.9726  -19.0087    0.0000 C   0  0
   41.1644  -19.7098    0.0000 C   0  0
   42.4265  -19.0087    0.0000 C   0  0
   41.1644  -21.1121    0.0000 C   0  0
   43.6183  -19.7098    0.0000 C   0  0
   44.8103  -19.0087    0.0000 C   0  0
   46.0722  -19.7098    0.0000 C   0  0
   47.2642  -19.0787    0.0000 C   0  0
   46.0722  -21.1121    0.0000 C   0  0
   48.4561  -19.7798    0.0000 C   0  0
   49.7182  -19.0787    0.0000 C   0  0
   50.9100  -19.7798    0.0000 C   0  0
   49.7182  -17.6765    0.0000 C   0  0
   52.1020  -19.0787    0.0000 C   0  0
   50.5595  -21.1121    0.0000 C   0  0
   51.6111  -20.9718    0.0000 C   0  0
   50.9100  -16.9754    0.0000 C   0  0
   48.4561  -16.9754    0.0000 C   0  0
   52.1020  -17.6765    0.0000 C   0  0
   23.0054  -21.8132    0.0000 O   0  0
   21.7582  -22.4728    0.0000 C   0  0
   20.5928  -21.8124    0.0000 O   0  0
   19.3456  -22.4719    0.0000 C   0  0  1  0  0  0
   19.3776  -23.8739    0.0000 C   0  0  2  0  0  0
   20.6000  -24.5752    0.0000 C   0  0  1  0  0  0
   21.7902  -23.8747    0.0000 C   0  0  1  0  0  0
   18.1232  -21.7706    0.0000 C   0  0
   16.9331  -22.4712    0.0000 O   0  0
   18.1430  -24.6079    0.0000 O   0  0
   23.0163  -24.5572    0.0000 O   0  0
   20.6078  -25.9876    0.0000 O   0  0
   15.6877  -21.7666    0.0000 C   0  0
   15.6805  -20.3443    0.0000 O   0  0
   14.4694  -22.4811    0.0000 C   0  0
   13.2811  -21.8057    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   10.8927  -21.8153    0.0000 C   0  0
    9.7168  -22.5047    0.0000 C   0  0
    8.5083  -21.8176    0.0000 C   0  0
    9.7263  -23.8985    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 56 57  1  0
 57 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  8  57  62  63  64  65  66  67  68
M  SBL   1  2  62  70
M  SPA   1  1  57
M  SMT   1 8
M  SDI   1  4   11.4800  -23.3800   11.4800  -21.1400
M  SDI   1  4   12.6000  -21.1400   12.6000  -23.3800
M  END
> <Source_Id>
C15955

> <Synonyms>
Thermocryptoxanthin-15

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermocryptoxanthin-15

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11527

> <Molecular_Formula>
C61H94O7

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.699955

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   26.6511  -19.7098    0.0000 C   0  0
   25.3892  -19.0087    0.0000 C   0  0
   26.6511  -21.1121    0.0000 C   0  0
   27.8431  -19.0087    0.0000 C   0  0
   24.1972  -19.7098    0.0000 C   0  0
   26.0903  -17.7467    0.0000 C   0  0
   24.6881  -17.7467    0.0000 C   0  0
   25.3892  -21.8132    0.0000 C   0  0
   27.8431  -21.8132    0.0000 C   0  0
   29.0350  -19.7098    0.0000 C   0  0
   24.1972  -21.1121    0.0000 C   0  0  1  0  0  0
   30.2970  -19.0087    0.0000 C   0  0
   31.4889  -19.7098    0.0000 C   0  0
   30.2970  -17.6065    0.0000 C   0  0
   32.6809  -19.0087    0.0000 C   0  0
   33.9429  -19.7098    0.0000 C   0  0
   35.1347  -19.0087    0.0000 C   0  0
   36.3267  -19.7098    0.0000 C   0  0
   35.1347  -17.6065    0.0000 C   0  0
   37.5887  -19.0087    0.0000 C   0  0
   38.7806  -19.7098    0.0000 C   0  0
   39.9726  -19.0087    0.0000 C   0  0
   41.1644  -19.7098    0.0000 C   0  0
   42.4265  -19.0087    0.0000 C   0  0
   41.1644  -21.1121    0.0000 C   0  0
   43.6183  -19.7098    0.0000 C   0  0
   44.8103  -19.0087    0.0000 C   0  0
   46.0722  -19.7098    0.0000 C   0  0
   47.2642  -19.0787    0.0000 C   0  0
   46.0722  -21.1121    0.0000 C   0  0
   48.4561  -19.7798    0.0000 C   0  0
   49.7182  -19.0787    0.0000 C   0  0
   50.9100  -19.7798    0.0000 C   0  0
   49.7182  -17.6765    0.0000 C   0  0
   52.1020  -19.0787    0.0000 C   0  0
   50.5595  -21.1121    0.0000 C   0  0
   51.6111  -20.9718    0.0000 C   0  0
   50.9100  -16.9754    0.0000 C   0  0
   48.4561  -16.9754    0.0000 C   0  0
   52.1020  -17.6765    0.0000 C   0  0  1  0  0  0
   23.0054  -21.8132    0.0000 O   0  0
   21.7582  -22.4728    0.0000 C   0  0
   20.5928  -21.8124    0.0000 O   0  0
   19.3456  -22.4719    0.0000 C   0  0  1  0  0  0
   19.3776  -23.8739    0.0000 C   0  0  2  0  0  0
   20.6000  -24.5752    0.0000 C   0  0  1  0  0  0
   21.7902  -23.8747    0.0000 C   0  0  1  0  0  0
   18.1232  -21.7706    0.0000 C   0  0
   16.9331  -22.4712    0.0000 O   0  0
   18.1430  -24.6079    0.0000 O   0  0
   23.0163  -24.5572    0.0000 O   0  0
   20.6078  -25.9876    0.0000 O   0  0
   15.6877  -21.7666    0.0000 C   0  0
   15.6805  -20.3443    0.0000 O   0  0
   14.4694  -22.4811    0.0000 C   0  0
   13.2811  -21.8057    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   10.8927  -21.8153    0.0000 C   0  0
    9.7168  -22.5047    0.0000 C   0  0
    8.5083  -21.8176    0.0000 C   0  0
    9.7263  -23.8985    0.0000 C   0  0
   53.2864  -16.9996    0.0000 O   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 40 62  1  1
 56 57  1  0
 57 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  6  57  63  64  65  66  67
M  SBL   1  2  63  69
M  SPA   1  1  57
M  SMT   1 6
M  SDI   1  4   11.4800  -23.3800   11.4800  -21.1400
M  SDI   1  4   12.6000  -21.1400   12.6000  -23.3800
M  END
> <Source_Id>
C15956

> <Synonyms>
Thermozeaxanthin-13

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermozeaxanthin-13

> <Canonical_Smiles>
CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11528

> <Molecular_Formula>
C59H90O8

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.66357

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   26.0317  -19.7176    0.0000 C   0  0
   24.7693  -19.0163    0.0000 C   0  0
   26.0317  -21.1205    0.0000 C   0  0
   27.2242  -19.0163    0.0000 C   0  0
   23.5768  -19.7176    0.0000 C   0  0
   25.4707  -17.7538    0.0000 C   0  0
   24.0679  -17.7538    0.0000 C   0  0
   24.7693  -21.8219    0.0000 C   0  0
   27.2242  -21.8219    0.0000 C   0  0
   28.4166  -19.7176    0.0000 C   0  0
   23.5768  -21.1205    0.0000 C   0  0  1  0  0  0
   29.6791  -19.0163    0.0000 C   0  0
   30.8714  -19.7176    0.0000 C   0  0
   29.6791  -17.6135    0.0000 C   0  0
   32.0639  -19.0163    0.0000 C   0  0
   33.3264  -19.7176    0.0000 C   0  0
   34.5187  -19.0163    0.0000 C   0  0
   35.7112  -19.7176    0.0000 C   0  0
   34.5187  -17.6135    0.0000 C   0  0
   36.9737  -19.0163    0.0000 C   0  0
   38.1660  -19.7176    0.0000 C   0  0
   39.3585  -19.0163    0.0000 C   0  0
   40.5508  -19.7176    0.0000 C   0  0
   41.8134  -19.0163    0.0000 C   0  0
   40.5508  -21.1205    0.0000 C   0  0
   43.0057  -19.7176    0.0000 C   0  0
   44.1981  -19.0163    0.0000 C   0  0
   45.4605  -19.7176    0.0000 C   0  0
   46.6530  -19.0863    0.0000 C   0  0
   45.4605  -21.1205    0.0000 C   0  0
   47.8454  -19.7877    0.0000 C   0  0
   49.1080  -19.0863    0.0000 C   0  0
   50.3003  -19.7877    0.0000 C   0  0
   49.1080  -17.6835    0.0000 C   0  0
   51.4927  -19.0863    0.0000 C   0  0
   49.9496  -21.1205    0.0000 C   0  0
   51.0016  -20.9801    0.0000 C   0  0
   50.3003  -16.9822    0.0000 C   0  0
   47.8454  -16.9822    0.0000 C   0  0
   51.4927  -17.6835    0.0000 C   0  0  1  0  0  0
   22.3846  -21.8219    0.0000 O   0  0
   21.1369  -22.4817    0.0000 C   0  0
   19.9710  -21.8211    0.0000 O   0  0
   18.7233  -22.4808    0.0000 C   0  0  1  0  0  0
   18.7553  -23.8834    0.0000 C   0  0  2  0  0  0
   19.9782  -24.5850    0.0000 C   0  0  1  0  0  0
   21.1689  -23.8842    0.0000 C   0  0  1  0  0  0
   17.5004  -21.7793    0.0000 C   0  0
   16.3098  -22.4801    0.0000 O   0  0
   17.5202  -24.6177    0.0000 O   0  0
   22.3955  -24.5670    0.0000 O   0  0
   19.9860  -25.9979    0.0000 O   0  0
   15.0639  -21.7753    0.0000 C   0  0
   15.0567  -20.3524    0.0000 O   0  0
   13.8452  -22.4900    0.0000 C   0  0
   12.6564  -21.8144    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   10.2670  -21.8240    0.0000 C   0  0
    9.0907  -22.5137    0.0000 C   0  0
    7.8817  -21.8263    0.0000 C   0  0
    9.1002  -23.9080    0.0000 C   0  0
   52.6776  -17.0064    0.0000 O   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 40 62  1  1
 56 57  1  0
 57 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  8  57  63  64  65  66  67  68  69
M  SBL   1  2  63  71
M  SPA   1  1  57
M  SMT   1 8
M  SDI   1  4   10.8500  -23.3800   10.8500  -21.1400
M  SDI   1  4   11.9700  -21.1400   11.9700  -23.3800
M  END
> <Source_Id>
C15957

> <Synonyms>
Thermozeaxanthin-15

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermozeaxanthin-15

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11529

> <Molecular_Formula>
C61H94O8

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.69487

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
   26.0317  -19.7176    0.0000 C   0  0
   24.7693  -19.0163    0.0000 C   0  0
   26.0317  -21.1205    0.0000 C   0  0
   27.2242  -19.0163    0.0000 C   0  0
   23.5768  -19.7176    0.0000 C   0  0
   25.4707  -17.7538    0.0000 C   0  0
   24.0679  -17.7538    0.0000 C   0  0
   24.7693  -21.8219    0.0000 C   0  0
   27.2242  -21.8219    0.0000 C   0  0
   28.4166  -19.7176    0.0000 C   0  0
   23.5768  -21.1205    0.0000 C   0  0  1  0  0  0
   29.6791  -19.0163    0.0000 C   0  0
   30.8714  -19.7176    0.0000 C   0  0
   29.6791  -17.6135    0.0000 C   0  0
   32.0639  -19.0163    0.0000 C   0  0
   33.3264  -19.7176    0.0000 C   0  0
   34.5187  -19.0163    0.0000 C   0  0
   35.7112  -19.7176    0.0000 C   0  0
   34.5187  -17.6135    0.0000 C   0  0
   36.9737  -19.0163    0.0000 C   0  0
   38.1660  -19.7176    0.0000 C   0  0
   39.3585  -19.0163    0.0000 C   0  0
   40.5508  -19.7176    0.0000 C   0  0
   41.8134  -19.0163    0.0000 C   0  0
   40.5508  -21.1205    0.0000 C   0  0
   43.0057  -19.7176    0.0000 C   0  0
   44.1981  -19.0163    0.0000 C   0  0
   45.4605  -19.7176    0.0000 C   0  0
   46.6530  -19.0863    0.0000 C   0  0
   45.4605  -21.1205    0.0000 C   0  0
   47.8454  -19.7877    0.0000 C   0  0
   49.1080  -19.0863    0.0000 C   0  0
   50.3003  -19.7877    0.0000 C   0  0
   49.1080  -17.6835    0.0000 C   0  0
   51.4927  -19.0863    0.0000 C   0  0
   49.9496  -21.1205    0.0000 C   0  0
   51.0016  -20.9801    0.0000 C   0  0
   50.3003  -16.9822    0.0000 C   0  0
   47.8454  -16.9822    0.0000 C   0  0
   51.4927  -17.6835    0.0000 C   0  0  1  0  0  0
   22.3846  -21.8219    0.0000 O   0  0
   21.1369  -22.4817    0.0000 C   0  0
   19.9710  -21.8211    0.0000 O   0  0
   18.7233  -22.4808    0.0000 C   0  0  1  0  0  0
   18.7553  -23.8834    0.0000 C   0  0  2  0  0  0
   19.9782  -24.5850    0.0000 C   0  0  1  0  0  0
   21.1689  -23.8842    0.0000 C   0  0  1  0  0  0
   17.5004  -21.7793    0.0000 C   0  0
   16.3098  -22.4801    0.0000 O   0  0
   17.5202  -24.6177    0.0000 O   0  0
   22.3955  -24.5670    0.0000 O   0  0
   19.9860  -25.9979    0.0000 O   0  0
   15.0639  -21.7753    0.0000 C   0  0
   15.0567  -20.3524    0.0000 O   0  0
   13.8452  -22.4900    0.0000 C   0  0
   12.6564  -21.8144    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   10.2670  -21.8240    0.0000 C   0  0
    9.0907  -22.5137    0.0000 C   0  0
    7.8817  -21.8263    0.0000 C   0  0
    9.1002  -23.9080    0.0000 C   0  0
   52.6776  -17.0064    0.0000 O   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 40 62  1  1
 56 57  1  0
 57 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 58  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10  57  63  64  65  66  67  68  69  70  71
M  SBL   1  2  63  73
M  SPA   1  1  57
M  SMT   1 10
M  SDI   1  4   10.8500  -23.3800   10.8500  -21.1400
M  SDI   1  4   11.9700  -21.1400   11.9700  -23.3800
M  END
> <Source_Id>
C15958

> <Synonyms>
Thermozeaxanthin-17

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermozeaxanthin-17

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11530

> <Molecular_Formula>
C63H98O8

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.72617

$$$$

  SciTegic01210910592D

 92 95  0  0  1  0            999 V2000
   53.6429  -19.1567    0.0000 C   0  0
   54.8351  -19.7878    0.0000 O   0  0
   56.0975  -19.1567    0.0000 C   0  0  1  0  0  0
   56.0273  -17.7541    0.0000 C   0  0  2  0  0  0
   54.8351  -17.0528    0.0000 C   0  0  1  0  0  0
   53.6429  -17.7541    0.0000 C   0  0  1  0  0  0
   57.2896  -19.8580    0.0000 C   0  0
   58.4818  -19.1567    0.0000 O   0  0
   57.2896  -16.9827    0.0000 O   0  0
   52.3806  -17.0528    0.0000 O   0  0
   54.7650  -15.6502    0.0000 O   0  0
   59.7442  -19.8580    0.0000 C   0  0
   59.7442  -21.2605    0.0000 O   0  0
   60.9364  -19.1567    0.0000 C   0  0
   62.1285  -19.7878    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   64.5129  -19.7878    0.0000 C   0  0
   65.7051  -19.0866    0.0000 C   0  0
   66.8973  -19.7878    0.0000 C   0  0
   65.7051  -17.6840    0.0000 C   0  0
   25.7316  -22.5930    0.0000 C   0  0
   24.4693  -21.8917    0.0000 C   0  0
   25.7316  -23.9956    0.0000 C   0  0
   26.9238  -21.8917    0.0000 C   0  0
   23.2770  -22.5930    0.0000 C   0  0
   25.1706  -20.6294    0.0000 C   0  0
   23.7679  -20.6294    0.0000 C   0  0
   24.4693  -24.6970    0.0000 C   0  0
   26.9238  -24.6970    0.0000 C   0  0
   28.1160  -22.5930    0.0000 C   0  0
   23.2770  -23.9956    0.0000 C   0  0  1  0  0  0
   29.3783  -21.8917    0.0000 C   0  0
   30.5705  -22.5930    0.0000 C   0  0
   29.3783  -20.4891    0.0000 C   0  0
   31.7627  -21.8917    0.0000 C   0  0
   33.0250  -22.5930    0.0000 C   0  0
   34.2172  -21.8917    0.0000 C   0  0
   35.4094  -22.5930    0.0000 C   0  0
   34.2172  -20.4891    0.0000 C   0  0
   36.6717  -21.8917    0.0000 C   0  0
   37.8639  -22.5930    0.0000 C   0  0
   39.0561  -21.8917    0.0000 C   0  0
   40.2483  -22.5930    0.0000 C   0  0
   41.5106  -21.8917    0.0000 C   0  0
   40.2483  -23.9956    0.0000 C   0  0
   42.7028  -22.5930    0.0000 C   0  0
   43.8950  -21.8917    0.0000 C   0  0
   45.1573  -22.5930    0.0000 C   0  0
   46.3495  -21.9618    0.0000 C   0  0
   45.1573  -23.9956    0.0000 C   0  0
   47.6119  -22.6631    0.0000 C   0  0
   48.8742  -21.9618    0.0000 C   0  0
   50.0664  -22.6631    0.0000 C   0  0
   48.8742  -20.5593    0.0000 C   0  0
   51.2586  -21.9618    0.0000 C   0  0
   49.7157  -23.9956    0.0000 C   0  0
   50.7677  -23.8553    0.0000 C   0  0
   50.0664  -19.8580    0.0000 C   0  0
   47.6119  -19.8580    0.0000 C   0  0
   51.2586  -20.5593    0.0000 C   0  0  1  0  0  0
   22.0848  -24.6970    0.0000 O   0  0
   20.8225  -25.3281    0.0000 C   0  0
   19.6303  -24.6970    0.0000 O   0  0
   18.3680  -25.3281    0.0000 C   0  0  1  0  0  0
   18.4381  -26.7307    0.0000 C   0  0  2  0  0  0
   19.6303  -27.4320    0.0000 C   0  0  1  0  0  0
   20.8225  -26.7307    0.0000 C   0  0  1  0  0  0
   17.1758  -24.6268    0.0000 C   0  0
   15.9836  -25.3281    0.0000 O   0  0
   17.1758  -27.5021    0.0000 O   0  0
   22.0848  -27.4320    0.0000 O   0  0
   19.7004  -28.8346    0.0000 O   0  0
   14.7213  -24.6268    0.0000 C   0  0
   14.7213  -23.2242    0.0000 O   0  0
   13.5291  -25.3281    0.0000 C   0  0
   12.3369  -24.6970    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
    9.9525  -24.6970    0.0000 C   0  0
    8.7603  -25.3983    0.0000 C   0  0
    7.5681  -24.6970    0.0000 C   0  0
    8.7603  -26.8008    0.0000 C   0  0
   52.4761  -19.8629    0.0000 O   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  3  7  1  1
  4  9  1  6
  6 10  1  6
  5 11  1  1
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 17 18  1  0
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 18 20  1  0
 21 22  1  0
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 21 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
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 30 32  1  0
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 43 45  1  0
 44 46  2  0
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 53 56  1  0
 53 57  1  0
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 54 59  1  0
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 58 60  1  0
 31 28  1  0
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 62 63  1  0
 63 64  1  0
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 66 67  1  0
 62 67  1  0
 61 62  1  0
 68 69  1  0
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 67 71  1  6
 66 72  1  1
 69 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 60 82  1  1
  1 82  1  0
 76 77  1  0
 77 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 78  1  0
 15 16  1  0
 16 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 17  1  0
M  STY  2   1 MUL   2 MUL
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1  6  77  83  84  85  86  87
M  SBL   1  2  82  88
M  SPA   1  1  77
M  SMT   1 6
M  SDI   1  4   10.5000  -26.1800   10.5000  -23.9400
M  SDI   1  4   11.6200  -23.9400   11.6200  -26.1800
M  SAL   2  6  16  88  89  90  91  92
M  SBL   2  2  89  95
M  SPA   2  1  16
M  SMT   2 6
M  SDI   2  4   62.8600  -20.7900   62.8600  -18.5500
M  SDI   2  4   63.9800  -18.5500   63.9800  -20.7900
M  END
> <Source_Id>
C15959

> <Synonyms>
Thermobiszeaxanthin-13-13

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermobiszeaxanthin-13-13

> <Canonical_Smiles>
CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC4O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]4O)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@
H](O)[C@@H]1O

> <MMDid>
11531

> <Molecular_Formula>
C78H124O14

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
78

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1284.89911

$$$$

  SciTegic01210910592D

 94 97  0  0  1  0            999 V2000
   53.6428  -19.1567    0.0000 C   0  0
   54.8350  -19.7878    0.0000 O   0  0
   56.0974  -19.1567    0.0000 C   0  0  1  0  0  0
   56.0272  -17.7541    0.0000 C   0  0  2  0  0  0
   54.8350  -17.0528    0.0000 C   0  0  1  0  0  0
   53.6428  -17.7541    0.0000 C   0  0  1  0  0  0
   57.2895  -19.8580    0.0000 C   0  0
   58.4817  -19.1567    0.0000 O   0  0
   57.2895  -16.9827    0.0000 O   0  0
   52.3805  -17.0528    0.0000 O   0  0
   54.7649  -15.6502    0.0000 O   0  0
   59.7441  -19.8580    0.0000 C   0  0
   59.7441  -21.2605    0.0000 O   0  0
   60.9363  -19.1567    0.0000 C   0  0
   62.1284  -19.7878    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   64.5128  -19.7878    0.0000 C   0  0
   65.7050  -19.0866    0.0000 C   0  0
   66.8972  -19.7878    0.0000 C   0  0
   65.7050  -17.6840    0.0000 C   0  0
   25.7315  -22.5930    0.0000 C   0  0
   24.4692  -21.8917    0.0000 C   0  0
   25.7315  -23.9956    0.0000 C   0  0
   26.9237  -21.8917    0.0000 C   0  0
   23.2770  -22.5930    0.0000 C   0  0
   25.1705  -20.6294    0.0000 C   0  0
   23.7679  -20.6294    0.0000 C   0  0
   24.4692  -24.6969    0.0000 C   0  0
   26.9237  -24.6969    0.0000 C   0  0
   28.1159  -22.5930    0.0000 C   0  0
   23.2770  -23.9956    0.0000 C   0  0  1  0  0  0
   29.3782  -21.8917    0.0000 C   0  0
   30.5704  -22.5930    0.0000 C   0  0
   29.3782  -20.4891    0.0000 C   0  0
   31.7626  -21.8917    0.0000 C   0  0
   33.0249  -22.5930    0.0000 C   0  0
   34.2171  -21.8917    0.0000 C   0  0
   35.4093  -22.5930    0.0000 C   0  0
   34.2171  -20.4891    0.0000 C   0  0
   36.6716  -21.8917    0.0000 C   0  0
   37.8638  -22.5930    0.0000 C   0  0
   39.0560  -21.8917    0.0000 C   0  0
   40.2482  -22.5930    0.0000 C   0  0
   41.5105  -21.8917    0.0000 C   0  0
   40.2482  -23.9956    0.0000 C   0  0
   42.7027  -22.5930    0.0000 C   0  0
   43.8949  -21.8917    0.0000 C   0  0
   45.1572  -22.5930    0.0000 C   0  0
   46.3494  -21.9618    0.0000 C   0  0
   45.1572  -23.9956    0.0000 C   0  0
   47.6118  -22.6631    0.0000 C   0  0
   48.8741  -21.9618    0.0000 C   0  0
   50.0663  -22.6631    0.0000 C   0  0
   48.8741  -20.5593    0.0000 C   0  0
   51.2585  -21.9618    0.0000 C   0  0
   49.7156  -23.9956    0.0000 C   0  0
   50.7676  -23.8553    0.0000 C   0  0
   50.0663  -19.8580    0.0000 C   0  0
   47.6118  -19.8580    0.0000 C   0  0
   51.2585  -20.5593    0.0000 C   0  0  1  0  0  0
   22.0848  -24.6969    0.0000 O   0  0
   20.8225  -25.3280    0.0000 C   0  0
   19.6303  -24.6969    0.0000 O   0  0
   18.3680  -25.3280    0.0000 C   0  0  1  0  0  0
   18.4381  -26.7306    0.0000 C   0  0  2  0  0  0
   19.6303  -27.4319    0.0000 C   0  0  1  0  0  0
   20.8225  -26.7306    0.0000 C   0  0  1  0  0  0
   17.1758  -24.6267    0.0000 C   0  0
   15.9836  -25.3280    0.0000 O   0  0
   17.1758  -27.5020    0.0000 O   0  0
   22.0848  -27.4319    0.0000 O   0  0
   19.7004  -28.8345    0.0000 O   0  0
   14.7213  -24.6267    0.0000 C   0  0
   14.7213  -23.2242    0.0000 O   0  0
   13.5291  -25.3280    0.0000 C   0  0
   12.3369  -24.6969    0.0000 C   0  0
   11.1447  -25.3982    0.0000 C   0  0
    9.9525  -24.6969    0.0000 C   0  0
    8.7603  -25.3982    0.0000 C   0  0
    7.5681  -24.6969    0.0000 C   0  0
    8.7603  -26.8007    0.0000 C   0  0
   52.4760  -19.8629    0.0000 O   0  0
   11.1447  -25.3982    0.0000 C   0  0
   11.1447  -25.3982    0.0000 C   0  0
   11.1447  -25.3982    0.0000 C   0  0
   11.1447  -25.3982    0.0000 C   0  0
   11.1447  -25.3982    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  3  7  1  1
  4  9  1  6
  6 10  1  6
  5 11  1  1
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
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 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  2  0
 25 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  1  0
 53 57  1  0
 54 58  1  0
 54 59  1  0
 55 60  1  0
 58 60  1  0
 31 28  1  0
 31 61  1  1
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 62 67  1  0
 61 62  1  0
 68 69  1  0
 64 68  1  1
 65 70  1  6
 67 71  1  6
 66 72  1  1
 69 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 60 82  1  1
  1 82  1  0
 76 77  1  0
 77 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 78  1  0
 15 16  1  0
 16 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 17  1  0
M  STY  2   1 MUL   2 MUL
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1  6  77  83  84  85  86  87
M  SBL   1  2  82  88
M  SPA   1  1  77
M  SMT   1 6
M  SDI   1  4   10.5000  -26.1800   10.5000  -23.9400
M  SDI   1  4   11.6200  -23.9400   11.6200  -26.1800
M  SAL   2  8  16  88  89  90  91  92  93  94
M  SBL   2  2  89  97
M  SPA   2  1  16
M  SMT   2 8
M  SDI   2  4   62.8600  -20.7900   62.8600  -18.5500
M  SDI   2  4   63.9800  -18.5500   63.9800  -20.7900
M  END
> <Source_Id>
C15963

> <Synonyms>
Thermobiszeaxanthin-13-15

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermobiszeaxanthin-13-15

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC4O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]4O)\C)\C)C(C)(C)C2)C)[C@H](O)[C
@@H](O)[C@@H]1O

> <MMDid>
11532

> <Molecular_Formula>
C80H128O14

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1312.93041

$$$$

  SciTegic01210910592D

 96 99  0  0  1  0            999 V2000
   53.6429  -19.1567    0.0000 C   0  0
   54.8351  -19.7878    0.0000 O   0  0
   56.0975  -19.1567    0.0000 C   0  0  1  0  0  0
   56.0273  -17.7541    0.0000 C   0  0  2  0  0  0
   54.8351  -17.0528    0.0000 C   0  0  1  0  0  0
   53.6429  -17.7541    0.0000 C   0  0  1  0  0  0
   57.2896  -19.8580    0.0000 C   0  0
   58.4818  -19.1567    0.0000 O   0  0
   57.2896  -16.9827    0.0000 O   0  0
   52.3806  -17.0528    0.0000 O   0  0
   54.7650  -15.6502    0.0000 O   0  0
   59.7442  -19.8580    0.0000 C   0  0
   59.7442  -21.2605    0.0000 O   0  0
   60.9364  -19.1567    0.0000 C   0  0
   62.1285  -19.7878    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   64.5129  -19.7878    0.0000 C   0  0
   65.7051  -19.0866    0.0000 C   0  0
   66.8973  -19.7878    0.0000 C   0  0
   65.7051  -17.6840    0.0000 C   0  0
   25.7316  -22.5930    0.0000 C   0  0
   24.4693  -21.8917    0.0000 C   0  0
   25.7316  -23.9956    0.0000 C   0  0
   26.9238  -21.8917    0.0000 C   0  0
   23.2770  -22.5930    0.0000 C   0  0
   25.1706  -20.6294    0.0000 C   0  0
   23.7679  -20.6294    0.0000 C   0  0
   24.4693  -24.6970    0.0000 C   0  0
   26.9238  -24.6970    0.0000 C   0  0
   28.1160  -22.5930    0.0000 C   0  0
   23.2770  -23.9956    0.0000 C   0  0  1  0  0  0
   29.3783  -21.8917    0.0000 C   0  0
   30.5705  -22.5930    0.0000 C   0  0
   29.3783  -20.4891    0.0000 C   0  0
   31.7627  -21.8917    0.0000 C   0  0
   33.0250  -22.5930    0.0000 C   0  0
   34.2172  -21.8917    0.0000 C   0  0
   35.4094  -22.5930    0.0000 C   0  0
   34.2172  -20.4891    0.0000 C   0  0
   36.6717  -21.8917    0.0000 C   0  0
   37.8639  -22.5930    0.0000 C   0  0
   39.0561  -21.8917    0.0000 C   0  0
   40.2483  -22.5930    0.0000 C   0  0
   41.5106  -21.8917    0.0000 C   0  0
   40.2483  -23.9956    0.0000 C   0  0
   42.7028  -22.5930    0.0000 C   0  0
   43.8950  -21.8917    0.0000 C   0  0
   45.1573  -22.5930    0.0000 C   0  0
   46.3495  -21.9618    0.0000 C   0  0
   45.1573  -23.9956    0.0000 C   0  0
   47.6119  -22.6631    0.0000 C   0  0
   48.8742  -21.9618    0.0000 C   0  0
   50.0664  -22.6631    0.0000 C   0  0
   48.8742  -20.5593    0.0000 C   0  0
   51.2586  -21.9618    0.0000 C   0  0
   49.7157  -23.9956    0.0000 C   0  0
   50.7677  -23.8553    0.0000 C   0  0
   50.0664  -19.8580    0.0000 C   0  0
   47.6119  -19.8580    0.0000 C   0  0
   51.2586  -20.5593    0.0000 C   0  0  1  0  0  0
   22.0848  -24.6970    0.0000 O   0  0
   20.8225  -25.3281    0.0000 C   0  0
   19.6303  -24.6970    0.0000 O   0  0
   18.3680  -25.3281    0.0000 C   0  0  1  0  0  0
   18.4381  -26.7307    0.0000 C   0  0  2  0  0  0
   19.6303  -27.4320    0.0000 C   0  0  1  0  0  0
   20.8225  -26.7307    0.0000 C   0  0  1  0  0  0
   17.1758  -24.6268    0.0000 C   0  0
   15.9836  -25.3281    0.0000 O   0  0
   17.1758  -27.5021    0.0000 O   0  0
   22.0848  -27.4320    0.0000 O   0  0
   19.7004  -28.8346    0.0000 O   0  0
   14.7213  -24.6268    0.0000 C   0  0
   14.7213  -23.2242    0.0000 O   0  0
   13.5291  -25.3281    0.0000 C   0  0
   12.3369  -24.6970    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
    9.9525  -24.6970    0.0000 C   0  0
    8.7603  -25.3983    0.0000 C   0  0
    7.5681  -24.6970    0.0000 C   0  0
    8.7603  -26.8008    0.0000 C   0  0
   52.4761  -19.8629    0.0000 O   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   11.1447  -25.3983    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
   63.3207  -19.0866    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  3  7  1  1
  4  9  1  6
  6 10  1  6
  5 11  1  1
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  2  0
 25 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  1  0
 53 57  1  0
 54 58  1  0
 54 59  1  0
 55 60  1  0
 58 60  1  0
 31 28  1  0
 31 61  1  1
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 62 67  1  0
 61 62  1  0
 68 69  1  0
 64 68  1  1
 65 70  1  6
 67 71  1  6
 66 72  1  1
 69 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 60 82  1  1
  1 82  1  0
 76 77  1  0
 77 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 78  1  0
 15 16  1  0
 16 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 17  1  0
M  STY  2   1 MUL   2 MUL
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1  8  77  83  84  85  86  87  88  89
M  SBL   1  2  82  90
M  SPA   1  1  77
M  SMT   1 8
M  SDI   1  4   10.5000  -26.1800   10.5000  -23.9400
M  SDI   1  4   11.6200  -23.9400   11.6200  -26.1800
M  SAL   2  8  16  90  91  92  93  94  95  96
M  SBL   2  2  91  99
M  SPA   2  1  16
M  SMT   2 8
M  SDI   2  4   62.8600  -20.7900   62.8600  -18.5500
M  SDI   2  4   63.9800  -18.5500   63.9800  -20.7900
M  END
> <Source_Id>
C15964

> <Synonyms>
Thermobiszeaxanthin-15-15

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermobiszeaxanthin-15-15

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC4O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]4O)\C)\C)C(C)(C)C2)C)[C@H](O)
[C@@H](O)[C@@H]1O

> <MMDid>
11533

> <Molecular_Formula>
C82H132O14

> <H_Count>
132

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1340.96171

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   29.6218  -21.9969    0.0000 C   0  0
   28.4168  -21.2928    0.0000 C   0  0
   29.6218  -23.3973    0.0000 C   0  0
   30.8343  -21.2928    0.0000 C   0  0
   27.1963  -21.9969    0.0000 C   0  0
   27.6971  -20.0721    0.0000 C   0  0
   29.0975  -20.0721    0.0000 C   0  0
   28.4168  -24.0936    0.0000 C   0  0
   30.8423  -24.0936    0.0000 C   0  0
   32.0314  -22.0046    0.0000 C   0  0
   27.1963  -23.3973    0.0000 C   0  0
   28.4168  -25.4943    0.0000 O   0  0
   33.2442  -21.3006    0.0000 C   0  0
   34.4569  -22.0046    0.0000 C   0  0
   33.2521  -19.9002    0.0000 C   0  0
   35.6697  -21.3085    0.0000 C   0  0
   36.8824  -22.0126    0.0000 C   0  0
   38.0950  -21.3162    0.0000 C   0  0
   39.3077  -22.0203    0.0000 C   0  0
   38.0950  -19.9158    0.0000 C   0  0
   40.5128  -21.3239    0.0000 C   0  0
   41.7253  -22.0282    0.0000 C   0  0
   42.9380  -21.3319    0.0000 C   0  0
   44.1431  -22.0359    0.0000 C   0  0
   45.3558  -21.3396    0.0000 C   0  0
   44.1431  -23.4365    0.0000 C   0  0
   46.5684  -22.0439    0.0000 C   0  0
   47.7811  -21.3475    0.0000 C   0  0
   48.9939  -22.0516    0.0000 C   0  0
   50.1987  -21.3552    0.0000 C   0  0
   48.9939  -23.4522    0.0000 C   0  0
   51.4114  -22.0595    0.0000 C   0  0
   52.6242  -21.3632    0.0000 C   0  0
   53.8369  -22.0672    0.0000 C   0  0
   52.6242  -19.9626    0.0000 C   0  0
   55.0497  -21.3632    0.0000 C   0  0
   54.5253  -23.2723    0.0000 C   0  0
   53.1250  -23.2723    0.0000 C   0  0
   53.8369  -19.2662    0.0000 C   0  0
   51.4114  -19.2585    0.0000 C   0  0
   55.0497  -19.9626    0.0000 C   0  0  1  0  0  0
   56.2441  -19.2706    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
 41 42  1  1
M  END
> <Source_Id>
C15965
LMPR01070098

> <Synonyms>
3'-Hydroxyechinenone
LMPR01070098

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3'-Hydroxyechinenone

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
11534

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   29.6218  -21.9969    0.0000 C   0  0
   28.4168  -21.2928    0.0000 C   0  0
   29.6218  -23.3973    0.0000 C   0  0
   30.8343  -21.2928    0.0000 C   0  0
   27.1963  -21.9969    0.0000 C   0  0
   27.6971  -20.0721    0.0000 C   0  0
   29.0975  -20.0721    0.0000 C   0  0
   28.4168  -24.0936    0.0000 C   0  0
   30.8423  -24.0936    0.0000 C   0  0
   32.0314  -22.0046    0.0000 C   0  0
   27.1963  -23.3973    0.0000 C   0  0  1  0  0  0
   28.4168  -25.4943    0.0000 O   0  0
   33.2442  -21.3006    0.0000 C   0  0
   34.4569  -22.0046    0.0000 C   0  0
   33.2521  -19.9002    0.0000 C   0  0
   35.6697  -21.3085    0.0000 C   0  0
   36.8824  -22.0126    0.0000 C   0  0
   38.0950  -21.3162    0.0000 C   0  0
   39.3077  -22.0203    0.0000 C   0  0
   38.0950  -19.9158    0.0000 C   0  0
   40.5128  -21.3239    0.0000 C   0  0
   41.7253  -22.0282    0.0000 C   0  0
   42.9380  -21.3319    0.0000 C   0  0
   44.1431  -22.0359    0.0000 C   0  0
   45.3558  -21.3396    0.0000 C   0  0
   44.1431  -23.4365    0.0000 C   0  0
   46.5684  -22.0439    0.0000 C   0  0
   47.7811  -21.3475    0.0000 C   0  0
   48.9939  -22.0516    0.0000 C   0  0
   50.1987  -21.3552    0.0000 C   0  0
   48.9939  -23.4522    0.0000 C   0  0
   51.4114  -22.0595    0.0000 C   0  0
   52.6242  -21.3632    0.0000 C   0  0
   53.8369  -22.0672    0.0000 C   0  0
   52.6242  -19.9626    0.0000 C   0  0
   55.0497  -21.3632    0.0000 C   0  0
   54.5253  -23.2723    0.0000 C   0  0
   53.1250  -23.2723    0.0000 C   0  0
   53.8369  -19.2662    0.0000 C   0  0
   51.4114  -19.2585    0.0000 C   0  0
   55.0497  -19.9626    0.0000 C   0  0
   26.0184  -24.0814    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
 11 42  1  1
M  END
> <Source_Id>
C15966
LMPR01070097

> <Synonyms>
3-Hydroxyechinenone
LMPR01070097

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxyechinenone

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
11535

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
   29.6218  -21.9969    0.0000 C   0  0
   28.4168  -21.2928    0.0000 C   0  0
   29.6218  -23.3973    0.0000 C   0  0
   30.8343  -21.2928    0.0000 C   0  0
   27.1963  -21.9969    0.0000 C   0  0
   27.6971  -20.0721    0.0000 C   0  0
   29.0975  -20.0721    0.0000 C   0  0
   28.4168  -24.0936    0.0000 C   0  0
   30.8423  -24.0936    0.0000 C   0  0
   32.0314  -22.0046    0.0000 C   0  0
   27.1963  -23.3973    0.0000 C   0  0  1  0  0  0
   28.4168  -25.4943    0.0000 O   0  0
   33.2442  -21.3006    0.0000 C   0  0
   34.4569  -22.0046    0.0000 C   0  0
   33.2521  -19.9002    0.0000 C   0  0
   35.6697  -21.3085    0.0000 C   0  0
   36.8824  -22.0126    0.0000 C   0  0
   38.0950  -21.3162    0.0000 C   0  0
   39.3077  -22.0203    0.0000 C   0  0
   38.0950  -19.9158    0.0000 C   0  0
   40.5128  -21.3239    0.0000 C   0  0
   41.7253  -22.0282    0.0000 C   0  0
   42.9380  -21.3319    0.0000 C   0  0
   44.1431  -22.0359    0.0000 C   0  0
   45.3558  -21.3396    0.0000 C   0  0
   44.1431  -23.4365    0.0000 C   0  0
   46.5684  -22.0439    0.0000 C   0  0
   47.7811  -21.3475    0.0000 C   0  0
   48.9939  -22.0516    0.0000 C   0  0
   50.1987  -21.3552    0.0000 C   0  0
   48.9939  -23.4522    0.0000 C   0  0
   51.4114  -22.0595    0.0000 C   0  0
   52.6242  -21.3632    0.0000 C   0  0
   53.8369  -22.0672    0.0000 C   0  0
   52.6242  -19.9626    0.0000 C   0  0
   55.0497  -21.3632    0.0000 C   0  0
   54.5253  -23.2723    0.0000 C   0  0
   53.1250  -23.2723    0.0000 C   0  0
   53.8369  -19.2662    0.0000 C   0  0
   51.4114  -19.2585    0.0000 C   0  0
   55.0497  -19.9626    0.0000 C   0  0
   26.0184  -24.0814    0.0000 O   0  0
   53.8370  -17.8500    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
 11 42  1  1
 39 43  2  0
M  END
> <Source_Id>
C15967
LMPR01070096

> <Synonyms>
Phoenicoxanthin
 Adonirubin
LMPR01070096

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Phoenicoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)CCC2(C)C

> <MMDid>
11536

> <Molecular_Formula>
C40H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.391645

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
   29.6218  -21.9969    0.0000 C   0  0
   28.4168  -21.2928    0.0000 C   0  0
   29.6218  -23.3973    0.0000 C   0  0
   30.8343  -21.2928    0.0000 C   0  0
   27.1963  -21.9969    0.0000 C   0  0
   27.6971  -20.0721    0.0000 C   0  0
   29.0975  -20.0721    0.0000 C   0  0
   28.4168  -24.0936    0.0000 C   0  0
   30.8423  -24.0936    0.0000 C   0  0
   32.0314  -22.0046    0.0000 C   0  0
   27.1963  -23.3973    0.0000 C   0  0  1  0  0  0
   28.4168  -25.4943    0.0000 O   0  0
   33.2442  -21.3006    0.0000 C   0  0
   34.4569  -22.0046    0.0000 C   0  0
   33.2521  -19.9002    0.0000 C   0  0
   35.6697  -21.3085    0.0000 C   0  0
   36.8824  -22.0126    0.0000 C   0  0
   38.0950  -21.3162    0.0000 C   0  0
   39.3077  -22.0203    0.0000 C   0  0
   38.0950  -19.9158    0.0000 C   0  0
   40.5128  -21.3239    0.0000 C   0  0
   41.7253  -22.0282    0.0000 C   0  0
   42.9380  -21.3319    0.0000 C   0  0
   44.1431  -22.0359    0.0000 C   0  0
   45.3558  -21.3396    0.0000 C   0  0
   44.1431  -23.4365    0.0000 C   0  0
   46.5684  -22.0439    0.0000 C   0  0
   47.7811  -21.3475    0.0000 C   0  0
   48.9939  -22.0516    0.0000 C   0  0
   50.1987  -21.3552    0.0000 C   0  0
   48.9939  -23.4522    0.0000 C   0  0
   51.4114  -22.0595    0.0000 C   0  0
   52.6242  -21.3632    0.0000 C   0  0
   53.8369  -22.0672    0.0000 C   0  0
   52.6242  -19.9626    0.0000 C   0  0
   55.0497  -21.3632    0.0000 C   0  0
   54.5253  -23.2723    0.0000 C   0  0
   53.1250  -23.2723    0.0000 C   0  0
   53.8369  -19.2662    0.0000 C   0  0
   51.4114  -19.2585    0.0000 C   0  0
   55.0497  -19.9626    0.0000 C   0  0  1  0  0  0
   26.0184  -24.0814    0.0000 O   0  0
   56.2441  -19.2706    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  0
 35 40  1  0
 36 41  1  0
  8 11  1  0
 39 41  1  0
 11 42  1  1
 41 43  1  1
M  END
> <Source_Id>
C15968
LMPR01070016

> <Synonyms>
Adonixanthin
 4-Ketozeaxanthin
LMPR01070016

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Adonixanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
11537

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 64 67  0  0  1  0            999 V2000
   29.9839  -22.6455    0.0000 C   0  0
   28.7261  -21.9468    0.0000 C   0  0
   29.9839  -24.0431    0.0000 C   0  0
   31.1718  -21.9468    0.0000 C   0  0
   27.5382  -22.6455    0.0000 C   0  0
   29.4249  -20.6890    0.0000 C   0  0
   28.0273  -20.6890    0.0000 C   0  0
   28.7261  -24.7418    0.0000 C   0  0
   31.1718  -24.7418    0.0000 C   0  0
   32.3597  -22.6455    0.0000 C   0  0
   27.5382  -24.0431    0.0000 C   0  0  1  0  0  0
   33.6174  -21.9468    0.0000 C   0  0
   34.8053  -22.6455    0.0000 C   0  0
   33.6174  -20.5493    0.0000 C   0  0
   35.9932  -21.9468    0.0000 C   0  0
   37.2510  -22.6455    0.0000 C   0  0
   38.4389  -21.9468    0.0000 C   0  0
   39.6268  -22.6455    0.0000 C   0  0
   38.4389  -20.5493    0.0000 C   0  0
   40.8845  -21.9468    0.0000 C   0  0
   42.0724  -22.6455    0.0000 C   0  0
   43.3302  -21.9468    0.0000 C   0  0
   44.5181  -22.6455    0.0000 C   0  0
   45.7759  -21.9468    0.0000 C   0  0
   44.5181  -24.0431    0.0000 C   0  0
   46.9638  -22.6455    0.0000 C   0  0
   48.1516  -21.9468    0.0000 C   0  0
   49.4094  -22.6455    0.0000 C   0  0
   50.5973  -22.0166    0.0000 C   0  0
   49.4094  -24.0431    0.0000 C   0  0
   51.7852  -22.7154    0.0000 C   0  0
   53.0430  -22.0166    0.0000 C   0  0
   54.2309  -22.7154    0.0000 C   0  0
   53.0430  -20.6191    0.0000 C   0  0
   55.4187  -22.0166    0.0000 C   0  0
   53.8815  -24.0431    0.0000 C   0  0
   54.9296  -23.9033    0.0000 C   0  0
   54.2309  -19.9204    0.0000 C   0  0
   51.7852  -19.9204    0.0000 C   0  0
   55.4187  -20.6191    0.0000 C   0  0  1  0  0  0
   56.6765  -19.9204    0.0000 O   0  0
   26.3503  -24.7418    0.0000 O   0  0
   25.0926  -25.4406    0.0000 C   0  0
   23.9047  -24.7418    0.0000 O   0  0
   22.6469  -25.4406    0.0000 C   0  0  1  0  0  0
   22.7168  -26.8381    0.0000 C   0  0  2  0  0  0
   23.9047  -27.5369    0.0000 C   0  0  1  0  0  0
   25.0926  -26.8381    0.0000 C   0  0  1  0  0  0
   21.4590  -24.7418    0.0000 C   0  0
   20.2711  -25.4406    0.0000 O   0  0
   21.6686  -27.8164    0.0000 O   0  0
   23.9047  -28.9344    0.0000 O   0  0
   26.3503  -27.5369    0.0000 O   0  0
   57.8868  -19.2216    0.0000 C   0  0
   59.0802  -19.9108    0.0000 O   0  0
   57.8869  -17.8243    0.0000 C   0  0  1  0  0  0
   59.0804  -17.1351    0.0000 C   0  0  2  0  0  0
   60.2653  -17.8193    0.0000 C   0  0  1  0  0  0
   60.2654  -19.2214    0.0000 C   0  0  1  0  0  0
   59.0805  -15.7281    0.0000 O   0  0
   61.4578  -19.9075    0.0000 C   0  0
   61.4545  -17.1325    0.0000 O   0  0
   62.6391  -19.2230    0.0000 O   0  0
   56.6597  -17.1156    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 40 41  1  1
 11  8  1  0
 11 42  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 43 48  1  0
 42 43  1  0
 49 50  1  0
 45 49  1  1
 46 51  1  6
 47 52  1  1
 48 53  1  6
 41 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 55  1  0
 57 60  1  1
 59 61  1  1
 58 62  1  6
 61 63  1  0
 56 64  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
M  END
> <Source_Id>
C15969

> <Synonyms>
Zeaxanthin diglucoside
 Zeaxanthin-beta-D-diglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zeaxanthin diglucoside

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
11538

> <Molecular_Formula>
C52H76O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.53368

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   25.9839  -19.7225    0.0000 C   0  0  2  0  0  0
   24.7658  -19.0171    0.0000 C   0  0  2  0  0  0
   25.9774  -21.1263    0.0000 C   0  0
   27.2018  -19.0236    0.0000 C   0  0
   27.1827  -20.4211    0.0000 O   0  0
   23.5477  -19.7225    0.0000 C   0  0
   24.0541  -17.8055    0.0000 C   0  0
   25.4581  -17.8055    0.0000 C   0  0
   24.7658  -21.8186    0.0000 C   0  0
   27.1890  -21.8251    0.0000 C   0  0
   28.4071  -19.7288    0.0000 C   0  0
   23.5477  -21.1263    0.0000 C   0  0
   29.6252  -19.0299    0.0000 C   0  0
   22.3361  -21.8123    0.0000 O   0  0
   30.8305  -19.7416    0.0000 C   0  0
   29.6187  -17.6196    0.0000 C   0  0
   30.8240  -21.1456    0.0000 C   0  0
   32.0228  -21.8380    0.0000 O   0  0
   29.6059  -21.8315    0.0000 O   0  0
   33.2352  -22.5380    0.0000 C   0  0
   33.2352  -23.9380    0.0000 O   0  0
   34.4477  -24.6380    0.0000 C   0  0  1  0  0  0
   35.6601  -23.9380    0.0000 C   0  0  2  0  0  0
   35.6601  -22.5380    0.0000 C   0  0  1  0  0  0
   34.4477  -21.8380    0.0000 C   0  0  1  0  0  0
   34.4477  -26.0400    0.0000 C   0  0
   33.2295  -26.7433    0.0000 O   0  0
   36.8506  -24.6257    0.0000 O   0  0
   36.8489  -21.8513    0.0000 O   0  0
   34.4477  -20.4400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  6
  2  8  1  1
  3  9  2  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 12  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 22 26  1  1
 26 27  1  0
 23 28  1  6
 24 29  1  1
 25 30  1  6
M  END
> <Source_Id>
C15970

> <Synonyms>
Abscisic acid glucose ester
 abscisic acid-beta-D-glucopyranosyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Abscisic acid glucose ester

> <Canonical_Smiles>
C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC(=O)\C=C(\C)/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C

> <MMDid>
11539

> <Molecular_Formula>
C22H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.20972

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   26.0014  -19.7382    0.0000 C   0  0  2  0  0  0
   24.8406  -19.0650    0.0000 C   0  0  2  0  0  0
   26.0014  -21.0846    0.0000 C   0  0  2  0  0  0
   27.1620  -19.0650    0.0000 C   0  0
   23.6684  -19.7382    0.0000 C   0  0
   23.6625  -18.3919    0.0000 C   0  0
   24.8291  -17.7186    0.0000 C   0  0
   24.8291  -20.4114    0.0000 O   0  0
   24.8406  -21.7578    0.0000 C   0  0
   27.1736  -21.7578    0.0000 C   0  0
   28.3286  -19.7382    0.0000 C   0  0
   23.6684  -21.0846    0.0000 C   0  0  1  0  0  0
   29.4892  -19.0650    0.0000 C   0  0
   30.6557  -19.7382    0.0000 C   0  0
   29.4892  -17.7186    0.0000 C   0  0
   30.6561  -21.1267    0.0000 C   0  0
   31.8585  -21.8207    0.0000 O   0  0
   29.4537  -21.8212    0.0000 O   0  0
   22.4713  -21.7782    0.0000 O   0  0
   27.2138  -20.4382    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  2  7  1  1
  3  8  1  6
  3  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  6  8  1  0
  9 12  1  0
 14 16  1  0
  1  2  1  0
 16 17  1  0
  1  3  1  0
 16 18  2  0
 12 19  1  1
  1 20  1  6
M  END
> <Source_Id>
C15971

> <Synonyms>
Dihydrophaseic acid
 (-)-Dihydrophaseic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrophaseic acid

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2

> <MMDid>
11540

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
   30.9312  -24.9080    0.0000 N   0  3
   31.5738  -23.6638    0.0000 C   0  0
   31.9184  -25.9013    0.0000 C   0  0
   29.7159  -24.2129    0.0000 C   0  0
   32.9525  -23.8915    0.0000 S   0  0
   30.9427  -22.4135    0.0000 C   0  0
   33.1628  -25.2703    0.0000 C   0  0
   31.7605  -27.2858    0.0000 C   0  0
   28.5066  -24.9140    0.0000 C   0  0
   29.5525  -22.3318    0.0000 C   0  0
   31.7139  -21.2452    0.0000 O   0  0
   34.4072  -25.9129    0.0000 C   0  0
   28.5066  -26.3218    0.0000 C   0  0
   27.2798  -24.2187    0.0000 C   0  0
   35.5814  -25.1535    0.0000 C   0  0
   27.2798  -27.0405    0.0000 N   0  0
   29.7159  -27.0229    0.0000 N   0  0
   26.0763  -24.9140    0.0000 N   0  0
   36.8258  -25.7961    0.0000 O   0  0
   26.0763  -26.3218    0.0000 C   0  0
   38.0001  -25.0366    0.0000 P   0  0
   24.8670  -27.0229    0.0000 C   0  0
   39.2443  -25.6792    0.0000 O   0  0
   38.4265  -26.4386    0.0000 O   0  0
   40.4187  -24.9197    0.0000 P   0  0
   41.6572  -25.5566    0.0000 O   0  0
   40.8452  -26.3217    0.0000 O   0  0
   38.0001  -23.6366    0.0000 O   0  0
   40.4187  -23.5197    0.0000 O   0  0
   28.9216  -21.0740    0.0000 C   0  0
   27.5122  -20.9911    0.0000 C   0  0
   29.6898  -19.9073    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 30 31  1  0
 30 32  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C15974
HMDB06865

> <Synonyms>
3-Methyl-1-hydroxybutyl-ThPP
 3-Methyl-1-hydroxybutyl-TPP
3-Methyl-1-hydroxybutyl-ThPP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Methyl-1-hydroxybutyl-ThPP

> <Canonical_Smiles>
CC(C)CC(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc2cnc(C)nc2N

> <MMDid>
11541

> <Molecular_Formula>
C17H29N4O8P2S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
511.118685

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
   32.0953  -23.0108    0.0000 N   0  3
   32.7359  -21.7704    0.0000 C   0  0
   33.0794  -24.0010    0.0000 C   0  0
   30.8838  -22.3178    0.0000 C   0  0
   34.1103  -21.9974    0.0000 S   0  0
   32.1068  -20.5240    0.0000 C   0  0
   34.3200  -23.3719    0.0000 C   0  0
   32.9220  -25.3812    0.0000 C   0  0
   29.6782  -23.0168    0.0000 C   0  0
   30.7209  -20.4426    0.0000 C   0  0
   32.8756  -19.3593    0.0000 O   0  0
   35.5605  -24.0126    0.0000 C   0  0
   29.6782  -24.4202    0.0000 C   0  0
   28.4552  -22.3236    0.0000 C   0  0
   36.7311  -23.2555    0.0000 C   0  0
   28.4552  -25.1367    0.0000 N   0  0
   30.8838  -25.1191    0.0000 N   0  0
   27.2555  -23.0168    0.0000 N   0  0
   37.9716  -23.8961    0.0000 O   0  0
   27.2555  -24.4202    0.0000 C   0  0
   39.1423  -23.1390    0.0000 P   0  0
   26.0499  -25.1191    0.0000 C   0  0
   40.3826  -23.7796    0.0000 O   0  0
   39.5674  -24.5366    0.0000 O   0  0
   41.5534  -23.0224    0.0000 P   0  0
   42.7880  -23.6574    0.0000 O   0  0
   41.9786  -24.4201    0.0000 O   0  0
   39.1423  -21.7433    0.0000 O   0  0
   41.5534  -21.6268    0.0000 O   0  0
   30.0919  -19.1887    0.0000 C   0  0
   29.9549  -21.6059    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 10 31  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
C15976
HMDB06866

> <Synonyms>
2-Methyl-1-hydroxypropyl-ThPP
 2-Methyl-1-hydroxypropyl-TPP
2-Methyl-1-hydroxypropyl-ThPP

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Methyl-1-hydroxypropyl-ThPP

> <Canonical_Smiles>
CC(C)C(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc2cnc(C)nc2N

> <MMDid>
11542

> <Molecular_Formula>
C16H27N4O8P2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
497.103035

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
   32.0950  -22.4506    0.0000 N   0  3
   32.7356  -21.2102    0.0000 C   0  0
   33.0791  -23.4408    0.0000 C   0  0
   30.8836  -21.7576    0.0000 C   0  0
   34.1100  -21.4372    0.0000 S   0  0
   32.1065  -19.9638    0.0000 C   0  0
   34.3197  -22.8117    0.0000 C   0  0
   32.9217  -24.8210    0.0000 C   0  0
   29.6780  -22.4566    0.0000 C   0  0
   30.7207  -19.8824    0.0000 C   0  0  2  0  0  0
   32.8753  -18.7991    0.0000 O   0  0
   35.5602  -23.4524    0.0000 C   0  0
   29.6780  -23.8600    0.0000 C   0  0
   28.4550  -21.7634    0.0000 C   0  0
   36.7308  -22.6953    0.0000 C   0  0
   28.4550  -24.5765    0.0000 N   0  0
   30.8836  -24.5589    0.0000 N   0  0
   27.2553  -22.4566    0.0000 N   0  0
   37.9713  -23.3359    0.0000 O   0  0
   27.2553  -23.8600    0.0000 C   0  0
   39.1420  -22.5788    0.0000 P   0  0
   26.0497  -24.5589    0.0000 C   0  0
   40.3823  -23.2194    0.0000 O   0  0
   39.5671  -23.9764    0.0000 O   0  0
   41.5531  -22.4622    0.0000 P   0  0
   42.7877  -23.0972    0.0000 O   0  0
   41.9783  -23.8599    0.0000 O   0  0
   39.1420  -21.1831    0.0000 O   0  0
   41.5531  -21.0666    0.0000 O   0  0
   30.0917  -18.6285    0.0000 C   0  0
   28.6867  -18.5458    0.0000 C   0  0
   29.9547  -21.0457    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 30 31  1  0
 10 32  1  1
M  CHG  1   1   1
M  END
> <Source_Id>
C15978

> <Synonyms>
2-Methyl-1-hydroxybutyl-ThPP
 2-Methyl-1-hydroxybutyl-TPP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Methyl-1-hydroxybutyl-ThPP

> <Canonical_Smiles>
CC[C@H](C)C(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc2cnc(C)nc2N

> <MMDid>
11543

> <Molecular_Formula>
C17H29N4O8P2S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
511.118685

$$$$

  SciTegic01210910592D

 54 56  0  0  1  0            999 V2000
   35.3436  -18.4437    0.0000 N   0  0
   34.8162  -20.6583    0.0000 C   0  0  2  0  0  0
   33.1173  -18.4437    0.0000 C   0  0
   35.3494  -17.1608    0.0000 C   0  0
   33.7619  -19.8966    0.0000 O   0  0
   34.4297  -21.8592    0.0000 C   0  0  1  0  0  0
   33.1173  -17.1608    0.0000 C   0  0
   31.9984  -19.0998    0.0000 N   0  0
   34.2364  -16.5105    0.0000 N   0  0
   32.7248  -20.6406    0.0000 C   0  0  1  0  0  0
   33.1290  -21.8592    0.0000 C   0  0  1  0  0  0
   35.1095  -22.7444    0.0000 O   0  0
   31.9984  -16.5222    0.0000 C   0  0
   30.8969  -18.4437    0.0000 C   0  0
   31.5356  -20.2656    0.0000 C   0  0
   32.4788  -22.7731    0.0000 O   0  0
   30.8969  -17.1608    0.0000 N   0  0
   31.9984  -15.3151    0.0000 N   0  0
   29.8597  -21.1618    0.0000 O   0  0
   31.1254  -22.7614    0.0000 P   0  0
   27.7570  -21.1151    0.0000 P   0  0
   31.1492  -21.4787    0.0000 O   0  0
   29.9477  -22.7208    0.0000 O   0  0
   31.1837  -24.0444    0.0000 O   0  0
   27.7570  -23.8801    0.0000 O   0  0
   27.7687  -19.7563    0.0000 O   0  0
   26.5497  -21.1618    0.0000 O   0  0
   27.7627  -26.5512    0.0000 P   0  0
   29.0927  -26.5220    0.0000 O   0  0
   27.8152  -28.0568    0.0000 O   0  0
   26.4856  -26.5278    0.0000 O   0  0
   30.1881  -25.8891    0.0000 C   0  0
   31.2953  -26.5220    0.0000 C   0  0
   32.3968  -25.8891    0.0000 C   0  0
   31.2778  -27.6584    0.0000 C   0  0
   31.2661  -25.2796    0.0000 C   0  0
   33.5040  -26.5220    0.0000 C   0  0
   32.3968  -24.8220    0.0000 O   0  0
   34.6054  -25.8891    0.0000 N   0  0
   33.5040  -27.7291    0.0000 O   0  0
   35.7068  -26.5220    0.0000 C   0  0
   36.8140  -25.8891    0.0000 C   0  0
   37.9154  -26.5220    0.0000 C   0  0
   39.0169  -25.8891    0.0000 N   0  0
   37.9154  -27.7991    0.0000 O   0  0
   40.1241  -26.5220    0.0000 C   0  0
   41.2255  -25.8834    0.0000 C   0  0
   42.3267  -26.5220    0.0000 S   0  0
   43.5624  -25.8300    0.0000 C   0  0
   44.7749  -26.5300    0.0000 C   0  0  2  0  0  0
   45.9873  -25.8300    0.0000 C   0  0
   47.1997  -26.5300    0.0000 C   0  0
   43.5716  -24.4304    0.0000 O   0  0
   44.7749  -27.9298    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 49 53  2  0
 50 54  1  6
M  END
> <Source_Id>
C15980

> <Synonyms>
(S)-2-Methylbutanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-2-Methylbutanoyl-CoA

> <Canonical_Smiles>
CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11544

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910592D

 41 42  0  0  1  0            999 V2000
   24.9734  -18.5932    0.0000 C   0  0
   23.7638  -17.8903    0.0000 C   0  0
   24.9734  -19.9908    0.0000 C   0  0
   26.1826  -17.8986    0.0000 C   0  0
   22.5461  -18.5932    0.0000 C   0  0
   24.4503  -16.6729    0.0000 C   0  0
   23.0528  -16.6729    0.0000 C   0  0
   23.7638  -20.7018    0.0000 C   0  0
   26.1907  -20.7018    0.0000 C   0  0
   27.3920  -18.6013    0.0000 C   0  0
   22.5461  -19.9908    0.0000 C   0  0
   28.6016  -17.9067    0.0000 C   0  0
   29.8193  -18.6013    0.0000 C   0  0
   28.6097  -16.5011    0.0000 C   0  0
   31.0286  -17.9150    0.0000 C   0  0
   32.2382  -18.6096    0.0000 C   0  0
   33.4476  -17.9230    0.0000 C   0  0
   34.6653  -18.6177    0.0000 C   0  0
   33.4559  -16.5174    0.0000 C   0  0
   35.8749  -17.9313    0.0000 C   0  0
   37.0842  -18.6259    0.0000 C   0  0
   38.3019  -17.9394    0.0000 C   0  0
   39.5112  -18.6340    0.0000 C   0  0
   40.7208  -17.9394    0.0000 C   0  0
   39.5112  -20.0396    0.0000 C   0  0
   41.9302  -18.6423    0.0000 C   0  0
   43.1398  -17.9477    0.0000 C   0  0
   44.3575  -18.6504    0.0000 C   0  0
   45.5668  -17.9557    0.0000 C   0  0
   44.3492  -20.0479    0.0000 C   0  0
   46.7845  -18.6587    0.0000 C   0  0
   47.9938  -17.9640    0.0000 C   0  0
   49.2035  -18.6587    0.0000 C   0  0
   47.9938  -16.5665    0.0000 C   0  0
   50.4211  -17.9640    0.0000 C   0  0
   48.8356  -20.0152    0.0000 C   0  0
   49.8981  -19.8763    0.0000 C   0  0
   49.2115  -15.8638    0.0000 C   0  0
   46.7764  -15.8555    0.0000 C   0  0
   50.4211  -16.5665    0.0000 C   0  0  2  0  0  0
   51.6086  -15.8833    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  2  0
 34 39  1  0
 35 40  1  0
  8 11  1  0
 38 40  1  0
 40 41  1  6
M  END
> <Source_Id>
C15981

> <Synonyms>
alpha-Cryptoxanthin
 (3'R,6'R)-beta,epsilon-Caroten-3'-ol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-Cryptoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
11545

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
   26.6511  -19.7098    0.0000 C   0  0
   25.3892  -19.0087    0.0000 C   0  0
   26.6511  -21.1121    0.0000 C   0  0
   27.8431  -19.0087    0.0000 C   0  0
   24.1972  -19.7098    0.0000 C   0  0
   26.0903  -17.7467    0.0000 C   0  0
   24.6881  -17.7467    0.0000 C   0  0
   25.3892  -21.8132    0.0000 C   0  0
   27.8431  -21.8132    0.0000 C   0  0
   29.0350  -19.7098    0.0000 C   0  0
   24.1972  -21.1121    0.0000 C   0  0  1  0  0  0
   30.2970  -19.0087    0.0000 C   0  0
   31.4889  -19.7098    0.0000 C   0  0
   30.2970  -17.6065    0.0000 C   0  0
   32.6809  -19.0087    0.0000 C   0  0
   33.9429  -19.7098    0.0000 C   0  0
   35.1347  -19.0087    0.0000 C   0  0
   36.3267  -19.7098    0.0000 C   0  0
   35.1347  -17.6065    0.0000 C   0  0
   37.5887  -19.0087    0.0000 C   0  0
   38.7806  -19.7098    0.0000 C   0  0
   39.9726  -19.0087    0.0000 C   0  0
   41.1644  -19.7098    0.0000 C   0  0
   42.4265  -19.0087    0.0000 C   0  0
   41.1644  -21.1121    0.0000 C   0  0
   43.6183  -19.7098    0.0000 C   0  0
   44.8103  -19.0087    0.0000 C   0  0
   46.0722  -19.7098    0.0000 C   0  0
   47.2642  -19.0787    0.0000 C   0  0
   46.0722  -21.1121    0.0000 C   0  0
   48.4561  -19.7798    0.0000 C   0  0
   49.7182  -19.0787    0.0000 C   0  0
   50.9100  -19.7798    0.0000 C   0  0
   49.7182  -17.6765    0.0000 C   0  0
   52.1020  -19.0787    0.0000 C   0  0
   50.5595  -21.1121    0.0000 C   0  0
   51.6111  -20.9718    0.0000 C   0  0
   50.9100  -16.9754    0.0000 C   0  0
   48.4561  -16.9754    0.0000 C   0  0
   52.1020  -17.6765    0.0000 C   0  0
   23.0054  -21.8132    0.0000 O   0  0
   21.7582  -22.4728    0.0000 C   0  0
   20.5928  -21.8124    0.0000 O   0  0
   19.3456  -22.4719    0.0000 C   0  0  1  0  0  0
   19.3776  -23.8739    0.0000 C   0  0  2  0  0  0
   20.6000  -24.5752    0.0000 C   0  0  1  0  0  0
   21.7902  -23.8747    0.0000 C   0  0  1  0  0  0
   18.1232  -21.7706    0.0000 C   0  0
   16.9331  -22.4712    0.0000 O   0  0
   18.1430  -24.6079    0.0000 O   0  0
   23.0163  -24.5572    0.0000 O   0  0
   20.6078  -25.9876    0.0000 O   0  0
   15.6877  -21.7666    0.0000 C   0  0
   15.6805  -20.3443    0.0000 O   0  0
   14.4694  -22.4811    0.0000 C   0  0
   13.2811  -21.8057    0.0000 C   0  0
   12.0972  -22.5000    0.0000 C   0  0
   10.8927  -21.8153    0.0000 C   0  0
    9.7168  -22.5047    0.0000 C   0  0
    8.5083  -21.8176    0.0000 C   0  0
    9.7263  -23.8985    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1  57
M  SMT   1 n
M  SDI   1  4   11.4800  -23.3800   11.4800  -21.1400
M  SDI   1  4   12.6000  -21.1400   12.6000  -23.3800
M  END
> <Source_Id>
C15982

> <Synonyms>
Thermocryptoxanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermocryptoxanthin

> <Canonical_Smiles>
CC(C)CCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11546

> <Molecular_Formula>
C54H80O7

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.590405

$$$$

  SciTegic01210910592D

 62 64  0  0  1  0            999 V2000
   26.0317  -19.7176    0.0000 C   0  0
   24.7693  -19.0163    0.0000 C   0  0
   26.0317  -21.1205    0.0000 C   0  0
   27.2242  -19.0163    0.0000 C   0  0
   23.5768  -19.7176    0.0000 C   0  0
   25.4707  -17.7538    0.0000 C   0  0
   24.0679  -17.7538    0.0000 C   0  0
   24.7693  -21.8219    0.0000 C   0  0
   27.2242  -21.8219    0.0000 C   0  0
   28.4166  -19.7176    0.0000 C   0  0
   23.5768  -21.1205    0.0000 C   0  0  1  0  0  0
   29.6791  -19.0163    0.0000 C   0  0
   30.8714  -19.7176    0.0000 C   0  0
   29.6791  -17.6135    0.0000 C   0  0
   32.0639  -19.0163    0.0000 C   0  0
   33.3264  -19.7176    0.0000 C   0  0
   34.5187  -19.0163    0.0000 C   0  0
   35.7112  -19.7176    0.0000 C   0  0
   34.5187  -17.6135    0.0000 C   0  0
   36.9737  -19.0163    0.0000 C   0  0
   38.1660  -19.7176    0.0000 C   0  0
   39.3585  -19.0163    0.0000 C   0  0
   40.5508  -19.7176    0.0000 C   0  0
   41.8134  -19.0163    0.0000 C   0  0
   40.5508  -21.1205    0.0000 C   0  0
   43.0057  -19.7176    0.0000 C   0  0
   44.1981  -19.0163    0.0000 C   0  0
   45.4605  -19.7176    0.0000 C   0  0
   46.6530  -19.0863    0.0000 C   0  0
   45.4605  -21.1205    0.0000 C   0  0
   47.8454  -19.7877    0.0000 C   0  0
   49.1080  -19.0863    0.0000 C   0  0
   50.3003  -19.7877    0.0000 C   0  0
   49.1080  -17.6835    0.0000 C   0  0
   51.4927  -19.0863    0.0000 C   0  0
   49.9496  -21.1205    0.0000 C   0  0
   51.0016  -20.9801    0.0000 C   0  0
   50.3003  -16.9822    0.0000 C   0  0
   47.8454  -16.9822    0.0000 C   0  0
   51.4927  -17.6835    0.0000 C   0  0  1  0  0  0
   22.3846  -21.8219    0.0000 O   0  0
   21.1369  -22.4817    0.0000 C   0  0
   19.9710  -21.8211    0.0000 O   0  0
   18.7233  -22.4808    0.0000 C   0  0  1  0  0  0
   18.7553  -23.8834    0.0000 C   0  0  2  0  0  0
   19.9782  -24.5850    0.0000 C   0  0  1  0  0  0
   21.1689  -23.8842    0.0000 C   0  0  1  0  0  0
   17.5004  -21.7793    0.0000 C   0  0
   16.3098  -22.4801    0.0000 O   0  0
   17.5202  -24.6177    0.0000 O   0  0
   22.3955  -24.5670    0.0000 O   0  0
   19.9860  -25.9979    0.0000 O   0  0
   15.0639  -21.7753    0.0000 C   0  0
   15.0567  -20.3524    0.0000 O   0  0
   13.8452  -22.4900    0.0000 C   0  0
   12.6564  -21.8144    0.0000 C   0  0
   11.4720  -22.5090    0.0000 C   0  0
   10.2670  -21.8240    0.0000 C   0  0
    9.0907  -22.5137    0.0000 C   0  0
    7.8817  -21.8263    0.0000 C   0  0
    9.1002  -23.9080    0.0000 C   0  0
   52.6776  -17.0064    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 35 40  1  0
 38 40  1  0
 11  8  1  0
 11 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 41 42  1  0
 48 49  1  0
 44 48  1  1
 45 50  1  6
 47 51  1  6
 46 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 40 62  1  1
 56 57  1  0
 57 58  1  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1  57
M  SMT   1 n
M  SDI   1  4   10.8500  -23.3800   10.8500  -21.1400
M  SDI   1  4   11.9700  -21.1400   11.9700  -23.3800
M  END
> <Source_Id>
C15983

> <Synonyms>
Thermozeaxanthin
 Zeaxanthin glucoside ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermozeaxanthin

> <Canonical_Smiles>
CC(C)CCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11547

> <Molecular_Formula>
C54H80O8

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.58532

$$$$

  SciTegic01210910592D

 82 85  0  0  1  0            999 V2000
   53.6428  -19.1567    0.0000 C   0  0
   54.8350  -19.7878    0.0000 O   0  0
   56.0974  -19.1567    0.0000 C   0  0  1  0  0  0
   56.0272  -17.7541    0.0000 C   0  0  2  0  0  0
   54.8350  -17.0528    0.0000 C   0  0  1  0  0  0
   53.6428  -17.7541    0.0000 C   0  0  1  0  0  0
   57.2895  -19.8580    0.0000 C   0  0
   58.4817  -19.1567    0.0000 O   0  0
   57.2895  -16.9827    0.0000 O   0  0
   52.3805  -17.0528    0.0000 O   0  0
   54.7649  -15.6502    0.0000 O   0  0
   59.7441  -19.8580    0.0000 C   0  0
   59.7441  -21.2605    0.0000 O   0  0
   60.9363  -19.1567    0.0000 C   0  0
   62.1284  -19.7878    0.0000 C   0  0
   63.3206  -19.0866    0.0000 C   0  0
   64.5127  -19.7878    0.0000 C   0  0
   65.7049  -19.0866    0.0000 C   0  0
   66.8971  -19.7878    0.0000 C   0  0
   65.7049  -17.6840    0.0000 C   0  0
   25.7315  -22.5929    0.0000 C   0  0
   24.4692  -21.8916    0.0000 C   0  0
   25.7315  -23.9955    0.0000 C   0  0
   26.9237  -21.8916    0.0000 C   0  0
   23.2769  -22.5929    0.0000 C   0  0
   25.1705  -20.6294    0.0000 C   0  0
   23.7678  -20.6294    0.0000 C   0  0
   24.4692  -24.6969    0.0000 C   0  0
   26.9237  -24.6969    0.0000 C   0  0
   28.1159  -22.5929    0.0000 C   0  0
   23.2769  -23.9955    0.0000 C   0  0  1  0  0  0
   29.3782  -21.8916    0.0000 C   0  0
   30.5704  -22.5929    0.0000 C   0  0
   29.3782  -20.4891    0.0000 C   0  0
   31.7626  -21.8916    0.0000 C   0  0
   33.0249  -22.5929    0.0000 C   0  0
   34.2171  -21.8916    0.0000 C   0  0
   35.4093  -22.5929    0.0000 C   0  0
   34.2171  -20.4891    0.0000 C   0  0
   36.6716  -21.8916    0.0000 C   0  0
   37.8638  -22.5929    0.0000 C   0  0
   39.0560  -21.8916    0.0000 C   0  0
   40.2482  -22.5929    0.0000 C   0  0
   41.5105  -21.8916    0.0000 C   0  0
   40.2482  -23.9955    0.0000 C   0  0
   42.7027  -22.5929    0.0000 C   0  0
   43.8949  -21.8916    0.0000 C   0  0
   45.1572  -22.5929    0.0000 C   0  0
   46.3494  -21.9617    0.0000 C   0  0
   45.1572  -23.9955    0.0000 C   0  0
   47.6118  -22.6630    0.0000 C   0  0
   48.8741  -21.9617    0.0000 C   0  0
   50.0663  -22.6630    0.0000 C   0  0
   48.8741  -20.5593    0.0000 C   0  0
   51.2585  -21.9617    0.0000 C   0  0
   49.7156  -23.9955    0.0000 C   0  0
   50.7676  -23.8552    0.0000 C   0  0
   50.0663  -19.8580    0.0000 C   0  0
   47.6118  -19.8580    0.0000 C   0  0
   51.2585  -20.5593    0.0000 C   0  0  1  0  0  0
   22.0847  -24.6969    0.0000 O   0  0
   20.8225  -25.3280    0.0000 C   0  0
   19.6303  -24.6969    0.0000 O   0  0
   18.3680  -25.3280    0.0000 C   0  0  1  0  0  0
   18.4381  -26.7306    0.0000 C   0  0  2  0  0  0
   19.6303  -27.4319    0.0000 C   0  0  1  0  0  0
   20.8225  -26.7306    0.0000 C   0  0  1  0  0  0
   17.1758  -24.6267    0.0000 C   0  0
   15.9836  -25.3280    0.0000 O   0  0
   17.1758  -27.5020    0.0000 O   0  0
   22.0847  -27.4319    0.0000 O   0  0
   19.7004  -28.8345    0.0000 O   0  0
   14.7213  -24.6267    0.0000 C   0  0
   14.7213  -23.2241    0.0000 O   0  0
   13.5291  -25.3280    0.0000 C   0  0
   12.3369  -24.6969    0.0000 C   0  0
   11.1447  -25.3982    0.0000 C   0  0
    9.9525  -24.6969    0.0000 C   0  0
    8.7603  -25.3982    0.0000 C   0  0
    7.5681  -24.6969    0.0000 C   0  0
    8.7603  -26.8007    0.0000 C   0  0
   52.4760  -19.8629    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  3  7  1  1
  4  9  1  6
  6 10  1  6
  5 11  1  1
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  2  0
 25 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 53 55  1  0
 53 56  1  0
 53 57  1  0
 54 58  1  0
 54 59  1  0
 55 60  1  0
 58 60  1  0
 31 28  1  0
 31 61  1  1
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 62 67  1  0
 61 62  1  0
 68 69  1  0
 64 68  1  1
 65 70  1  6
 67 71  1  6
 66 72  1  1
 69 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 60 82  1  1
  1 82  1  0
 76 77  1  0
 77 78  1  0
 15 16  1  0
 16 17  1  0
M  STY  2   1 SRU   2 SRU
M  SLB  2   1   1   2   2
M  SCN  2   1 HT    2 HT 
M  SAL   1  1  77
M  SMT   1 n1
M  SDI   1  4   10.4300  -26.1100   10.4300  -23.8700
M  SDI   1  4   11.5500  -23.8700   11.5500  -26.1100
M  SAL   2  1  16
M  SMT   2 n2
M  SDI   2  4   62.7900  -20.7200   62.7900  -18.4800
M  SDI   2  4   63.9100  -18.4800   63.9100  -20.7200
M  END
> <Source_Id>
C15984

> <Synonyms>
Thermobiszeaxanthin
 Zeaxanthin diglucoside diester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thermobiszeaxanthin

> <Canonical_Smiles>
CC(C)CCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC4O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]4O)\C)\C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H
]1O

> <MMDid>
11548

> <Molecular_Formula>
C68H104O14

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1144.74261

$$$$

  SciTegic01210910592D

 27 32  0  0  1  0            999 V2000
   20.2927  -20.7577    0.0000 C   0  0  1  0  0  0
   20.9718  -21.7271    0.0000 C   0  0  2  0  0  0
   19.1534  -21.1142    0.0000 C   0  0
   20.2811  -17.9117    0.0000 C   0  0  1  0  0  0
   20.7856  -19.6743    0.0000 C   0  0
   22.0612  -21.4778    0.0000 C   0  0  1  0  0  0
   20.2753  -22.6846    0.0000 N   0  0
   19.1476  -22.3105    0.0000 C   0  0
   18.1212  -20.5129    0.0000 C   0  0
   23.6758  -17.9117    0.0000 C   0  0
   19.5407  -16.9672    0.0000 O   0  0
   21.9703  -19.5613    0.0000 C   0  0  1  0  0  0
   22.6564  -20.5305    0.0000 N   0  0
   23.0026  -22.0042    0.0000 C   0  0
   18.1212  -22.9117    0.0000 C   0  0
   17.0772  -21.1142    0.0000 C   0  0
   23.6770  -21.0572    0.0000 C   0  0  1  0  0  0
   24.2945  -20.2753    0.0000 C   0  0  1  0  0  0
   17.0772  -22.3105    0.0000 C   0  0
   25.2417  -20.8765    0.0000 C   0  0  1  0  0  0
   25.3848  -19.7916    0.0000 O   0  0
   26.4032  -21.1433    0.0000 C   0  0
   26.7609  -22.2814    0.0000 C   0  0
   18.5126  -16.3685    0.0000 C   0  0
   18.5204  -15.1706    0.0000 O   0  0
   17.4694  -16.9607    0.0000 C   0  0
   20.2753  -24.0846    0.0000 C   0  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  6
  3  8  2  0
  3  9  1  0
  4 10  1  0
  4 11  1  6
  5 12  1  0
  6 13  1  0
  6 14  1  1
  8 15  1  0
  9 16  2  0
 17 10  1  6
 13 18  1  0
 15 19  2  0
 17 20  1  0
 18 21  1  6
 20 22  1  1
 22 23  1  0
  7  8  1  0
 12 10  1  1
 12 13  1  0
 14 17  1  0
 16 19  1  0
 18 20  1  0
 11 24  1  0
  1  2  1  0
 24 25  2  0
  1  3  1  0
 24 26  1  0
  7 27  1  0
M  END
> <Source_Id>
C15985

> <Synonyms>
17-O-Acetylajmaline

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-O-Acetylajmaline

> <Canonical_Smiles>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O

> <MMDid>
11549

> <Molecular_Formula>
C22H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.209993

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   39.2273  -22.1678    0.0000 C   0  0
   38.0377  -21.4783    0.0000 C   0  0
   40.4292  -21.4718    0.0000 C   0  0
   39.2273  -23.5535    0.0000 C   0  0
   36.8420  -22.1678    0.0000 C   0  0
   38.0377  -20.3205    0.0000 O   0  0
   41.6252  -22.1616    0.0000 C   0  0
   40.4292  -24.2558    0.0000 N   0  0
   35.6525  -21.4783    0.0000 C   0  0
   41.6252  -23.5535    0.0000 C   0  0
   34.4629  -22.2395    0.0000 C   0  0
   42.8209  -24.2305    0.0000 O   0  0
   32.8412  -21.4150    0.0000 N   0  0
   31.6455  -22.1047    0.0000 C   0  0
   38.0076  -24.2536    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  8 10  2  0
  4 15  1  0
M  END
> <Source_Id>
C15986
CPD-113

> <Synonyms>
2,6-Dihydroxypseudooxynicotine
2,6-dihydroxypseudooxynicotine

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxypseudooxynicotine

> <Canonical_Smiles>
CNCCCC(=O)c1ccc(O)nc1O

> <MMDid>
11550

> <Molecular_Formula>
C10H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.100443

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   39.2273  -22.1678    0.0000 O   0  0
   38.0377  -21.4783    0.0000 C   0  0
   36.8420  -22.1678    0.0000 C   0  0
   38.0377  -20.3205    0.0000 O   0  0
   35.6525  -21.4783    0.0000 C   0  0
   34.4629  -22.2395    0.0000 C   0  0
   32.8412  -21.4150    0.0000 N   0  0
   31.6455  -22.1047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source_Id>
C15987
CPD-124

> <Synonyms>
4-Methylaminobutyrate
 gamma-N-methylaminobutyrate
4-methylaminobutyrate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Methylaminobutyrate

> <Canonical_Smiles>
CNCCCC(=O)O

> <MMDid>
11551

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   21.9468  -18.6875    0.0000 C   0  0  2  0  0  0
   23.1631  -19.3814    0.0000 C   0  0  2  0  0  0
   20.7309  -19.3814    0.0000 C   0  0
   21.9468  -17.2810    0.0000 O   0  0
   24.3792  -18.6875    0.0000 C   0  0
   23.1631  -20.7879    0.0000 O   0  0
   19.5148  -18.6875    0.0000 C   0  0
   25.5951  -19.3814    0.0000 C   0  0
   18.2989  -19.3814    0.0000 C   0  0
   26.7989  -18.6875    0.0000 C   0  0
   17.0890  -18.6875    0.0000 C   0  0
   28.0149  -19.3814    0.0000 C   0  0
   15.8729  -19.3814    0.0000 C   0  0
   29.2310  -18.6875    0.0000 C   0  0
   14.6630  -18.6875    0.0000 C   0  0
   30.4471  -19.3814    0.0000 C   0  0
   13.4469  -19.3814    0.0000 C   0  0
   31.6693  -18.6875    0.0000 C   0  0
   12.2247  -18.6875    0.0000 C   0  0
   32.8792  -19.3814    0.0000 C   0  0
   11.0148  -19.3814    0.0000 O   0  0
   12.2247  -17.2810    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
C15988

> <Synonyms>
(9S,10S)-9,10-Dihydroxyoctadecanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9S,10S)-9,10-Dihydroxyoctadecanoate

> <Canonical_Smiles>
CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
11552

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
   21.9468  -18.6875    0.0000 C   0  0  2  0  0  0
   23.1631  -19.3814    0.0000 C   0  0  2  0  0  0
   20.7309  -19.3814    0.0000 C   0  0
   21.9468  -17.2810    0.0000 O   0  0
   24.3792  -18.6875    0.0000 C   0  0
   23.1631  -20.7879    0.0000 O   0  0
   19.5148  -18.6875    0.0000 C   0  0
   25.5951  -19.3814    0.0000 C   0  0
   18.2989  -19.3814    0.0000 C   0  0
   26.7989  -18.6875    0.0000 C   0  0
   17.0890  -18.6875    0.0000 C   0  0
   28.0149  -19.3814    0.0000 C   0  0
   15.8729  -19.3814    0.0000 C   0  0
   29.2310  -18.6875    0.0000 C   0  0
   14.6630  -18.6875    0.0000 C   0  0
   30.4471  -19.3814    0.0000 C   0  0
   13.4469  -19.3814    0.0000 C   0  0
   31.6693  -18.6875    0.0000 C   0  0
   12.2247  -18.6875    0.0000 C   0  0
   32.8792  -19.3814    0.0000 C   0  0
   11.0148  -19.3814    0.0000 O   0  0
   12.2247  -17.2810    0.0000 O   0  0
   21.9468  -15.8810    0.0000 P   0  0
   21.9468  -14.4810    0.0000 O   0  0
   20.5468  -15.8810    0.0000 O   0  0
   23.3468  -15.8810    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  6
  3  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
M  END
> <Source_Id>
C15989

> <Synonyms>
(9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate

> <Canonical_Smiles>
CCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)O)OP(=O)(O)O

> <MMDid>
11553

> <Molecular_Formula>
C18H37O7P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.227692

$$$$

  SciTegic01210910592D

 32 32  0  0  1  0            999 V2000
   19.4294  -17.2063    0.0000 O   0  0
   20.8237  -17.2063    0.0000 P   0  0
   22.2179  -17.2063    0.0000 O   0  0
   20.8237  -18.6005    0.0000 O   0  0
   20.8237  -15.8121    0.0000 O   0  0
   23.6113  -24.1079    0.0000 P   0  0
   23.6113  -22.8530    0.0000 O   0  0
   22.2170  -24.1079    0.0000 O   0  0
   23.6113  -25.5022    0.0000 O   0  0
   24.8661  -24.1079    0.0000 O   0  0
   23.6113  -17.2760    0.0000 O   0  0
   26.3985  -22.8530    0.0000 P   0  0
   26.3985  -21.4588    0.0000 O   0  0
   25.0042  -22.8530    0.0000 O   0  0
   26.3985  -24.1776    0.0000 O   0  0
   27.7928  -22.8530    0.0000 O   0  0
   24.7266  -20.7617    0.0000 C   0  0  1  0  0  0
   24.7266  -19.3675    0.0000 C   0  0  1  0  0  0
   23.6113  -21.4588    0.0000 C   0  0  2  0  0  0
   23.6113  -18.6702    0.0000 C   0  0  2  0  0  0
   25.9118  -18.6702    0.0000 O   0  0
   22.4261  -20.7617    0.0000 C   0  0  2  0  0  0
   22.4261  -19.3675    0.0000 C   0  0  1  0  0  0
   21.1712  -21.4588    0.0000 O   0  0
   19.8467  -21.4588    0.0000 P   0  0
   18.4525  -21.4588    0.0000 O   0  0
   19.8467  -22.8530    0.0000 O   0  0
   19.8464  -20.0646    0.0000 O   0  0
   23.6113  -15.8818    0.0000 P   0  0
   23.6113  -14.4874    0.0000 O   0  0
   25.0055  -15.8818    0.0000 O   0  0
   22.2170  -15.8818    0.0000 O   0  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 12 16  1  0
 17 13  1  6
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  1
 19 22  1  0
 19  7  1  1
 20 23  1  0
 20 11  1  6
 22 24  1  1
 23  4  1  1
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 22 23  1  0
 11 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  END
> <Source_Id>
C15990

> <Synonyms>
1L-myo-Inositol 1,2,3,4,6-pentakisphosphate
 myo-Inositol 1,2,3,4,6-pentakisphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1L-myo-Inositol 1,2,3,4,6-pentakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
11554

> <Molecular_Formula>
C6H17O21P5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.89505

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
   19.9095  -17.1975    0.0000 O   0  0
   21.3031  -17.1975    0.0000 P   0  0
   22.6966  -17.1975    0.0000 O   0  0
   21.3031  -18.5910    0.0000 O   0  0
   21.3031  -15.8040    0.0000 O   0  0
   24.0893  -24.0956    0.0000 P   0  0
   24.0893  -22.8414    0.0000 O   0  0
   22.6957  -24.0956    0.0000 O   0  0
   24.0893  -25.4892    0.0000 O   0  0
   25.3434  -24.0956    0.0000 O   0  0
   24.0893  -17.2672    0.0000 O   0  0
   26.8750  -22.8414    0.0000 P   0  0
   26.8750  -21.4479    0.0000 O   0  0
   25.4815  -22.8414    0.0000 O   0  0
   26.8750  -24.1653    0.0000 O   0  0
   28.2686  -22.8414    0.0000 O   0  0
   25.2040  -20.7511    0.0000 C   0  0
   25.2040  -19.3576    0.0000 C   0  0
   24.0893  -21.4479    0.0000 C   0  0
   24.0893  -18.6607    0.0000 C   0  0
   26.3886  -18.6607    0.0000 O   0  0
   22.9047  -20.7511    0.0000 C   0  0
   22.9047  -19.3576    0.0000 C   0  0
   21.6504  -21.4479    0.0000 O   0  0
   20.3266  -21.4479    0.0000 P   0  0
   18.9331  -21.4479    0.0000 O   0  0
   20.3266  -22.8414    0.0000 O   0  0
   20.3263  -20.0544    0.0000 O   0  0
   24.0893  -15.8737    0.0000 P   0  0
   24.0893  -14.4800    0.0000 O   0  0
   25.4828  -15.8737    0.0000 O   0  0
   22.6957  -15.8737    0.0000 O   0  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 12 16  1  0
 17 13  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19  7  1  0
 20 23  1  0
 20 11  1  0
 22 24  1  0
 23  4  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 22 23  1  0
 11 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  END
> <Source_Id>
C15991
L-MYO-INOSITOL-12346-PENTAKISPHOSPHA
DB03344

> <Synonyms>
myo-Inositol pentakisphosphate
L-myo-inositol 1,2,3,4,6-pentakisphosphate
Inositol-(1,3,4,5,6)-Pentakisphosphate

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
myo-Inositol pentakisphosphate

> <Canonical_Smiles>
OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
11555

> <Molecular_Formula>
C6H17O21P5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.89505

$$$$

  SciTegic01210910592D

 29 33  0  0  1  0            999 V2000
   20.0255  -22.4294    0.0000 C   0  0  2  0  0  0
   20.0255  -21.0643    0.0000 C   0  0  1  0  0  0
   21.2157  -23.1121    0.0000 C   0  0  1  0  0  0
   19.9964  -23.7364    0.0000 O   0  0
   18.8528  -23.1121    0.0000 C   0  0
   21.2157  -20.3818    0.0000 C   0  0  2  0  0  0
   18.8528  -20.3818    0.0000 C   0  0
   20.0138  -19.6933    0.0000 C   0  0
   22.3940  -22.4294    0.0000 C   0  0
   17.6628  -22.4294    0.0000 C   0  0  2  0  0  0
   22.4000  -21.0643    0.0000 C   0  0  1  0  0  0
   21.2157  -19.0107    0.0000 C   0  0
   17.6628  -21.0643    0.0000 C   0  0
   16.4726  -23.1178    0.0000 O   0  0
   23.5900  -20.3818    0.0000 C   0  0  1  0  0  0
   22.4000  -18.3282    0.0000 C   0  0
   23.5900  -19.0107    0.0000 C   0  0  2  0  0  0
   25.9586  -20.3818    0.0000 C   0  0
   24.7802  -18.3282    0.0000 C   0  0  2  0  0  0
   23.5842  -17.6455    0.0000 C   0  0
   25.9586  -19.0107    0.0000 C   0  0
   24.7802  -16.9630    0.0000 C   0  0  1  0  0  0
   25.9936  -16.2630    0.0000 C   0  0
   23.5726  -16.2630    0.0000 C   0  0
   27.2012  -16.9630    0.0000 C   0  0
   28.4089  -16.2689    0.0000 C   0  0
   29.6165  -16.9688    0.0000 C   0  0
   30.8242  -16.2689    0.0000 C   0  0
   29.6165  -18.3632    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  1
  3  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  0
 10 14  1  1
 11 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  1  1
 17 19  1  0
 17 20  1  1
 18 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  3  4  1  6
 11  9  1  6
 10 13  1  0
 16 17  1  0
 19 21  1  1
M  END
> <Source_Id>
C15992
LMST01010011

> <Synonyms>
Cholesterol-5alpha,6alpha-epoxide
 5,6alpha-Epoxy-5alpha-cholestan-3beta-ol
LMST01010011

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Cholesterol-5alpha,6alpha-epoxide

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
11556

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   22.8301  -21.3752    0.0000 C   0  0
   22.8243  -19.8669    0.0000 C   0  0
   24.0229  -22.1002    0.0000 N   0  0
   21.6258  -21.7904    0.0000 N   0  0
   23.9935  -19.1828    0.0000 C   0  0
   21.6316  -19.4402    0.0000 C   0  0
   25.2623  -21.3986    0.0000 C   0  0
   20.7898  -20.5802    0.0000 C   0  0
   25.2740  -19.9254    0.0000 N   0  0
   23.9935  -17.8498    0.0000 O   0  0
   26.4725  -22.1061    0.0000 N   0  0
   21.2291  -18.1186    0.0000 C   0  0
   19.8498  -17.7985    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
  7 11  1  0
  6  8  2  0
  7  9  1  0
  6 12  1  0
 12 13  3  0
M  END
> <Source_Id>
C15996
DB03074

> <Synonyms>
7-Cyano-7-deazaguanine
 7-Cyano-7-carbaguanine
7-Deaza-7-Cyano-Guanine

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
7-Cyano-7-deazaguanine

> <Canonical_Smiles>
NC1=Nc2[nH]cc(C#N)c2C(=O)N1

> <MMDid>
11557

> <Molecular_Formula>
C7H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.04941

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   21.6985  -20.2981    0.0000 C   0  0
   21.6985  -21.6979    0.0000 N   0  0
   22.9108  -22.3978    0.0000 C   0  0
   24.1231  -21.6979    0.0000 N   0  0
   24.1231  -20.2981    0.0000 C   0  0
   22.9108  -19.5982    0.0000 N   0  0
   22.9108  -23.7974    0.0000 O   0  0
   20.4863  -19.5982    0.0000 O   0  0
   25.3541  -19.5872    0.0000 C   0  0
   26.5591  -20.2828    0.0000 O   0  0
   25.3538  -18.1985    0.0000 O   0  5
   26.7379  -16.1686    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  3  7  2  0
  1  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
M  CHG  2  11  -1  12   1
M  END
> <Source_Id>
C15997

> <Synonyms>
Potassium 2,6-dihydroxytriazinecarboxylate
 Potassium oxonate
 Oteracil potassium

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Potassium 2,6-dihydroxytriazinecarboxylate

> <Canonical_Smiles>
[K+].[O-]C(=O)C1=NC(=O)NC(=O)N1

> <MMDid>
11558

> <Molecular_Formula>
C4H2KN3O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.9682389

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   21.2039  -19.7260    0.0000 C   0  0
   21.2039  -21.1298    0.0000 C   0  0
   22.4197  -21.8317    0.0000 C   0  0
   23.6354  -21.1298    0.0000 C   0  0
   23.6354  -19.7260    0.0000 C   0  0
   22.4197  -19.0241    0.0000 C   0  0
   24.8511  -21.8317    0.0000 C   0  0
   26.0667  -21.1298    0.0000 C   0  0
   26.0667  -19.7260    0.0000 C   0  0
   24.8511  -19.0241    0.0000 C   0  0
   24.8511  -17.6204    0.0000 O   0  0
   22.4197  -17.6206    0.0000 N   0  0
   27.2676  -19.0327    0.0000 N   0  0
   19.9882  -19.0241    0.0000 N   0  0
   28.4591  -19.7205    0.0000 N   0  0
   18.7896  -19.7164    0.0000 N   0  0
   17.5989  -19.0290    0.0000 C   0  0
   17.5988  -17.6206    0.0000 C   0  0
   16.3831  -16.9188    0.0000 C   0  0
   15.1675  -17.6208    0.0000 C   0  0
   15.1676  -19.0292    0.0000 C   0  0
   16.3834  -19.7310    0.0000 C   0  0
   29.6530  -19.0309    0.0000 C   0  0
   30.8460  -19.7196    0.0000 C   0  0
   32.0616  -19.0177    0.0000 C   0  0
   32.0615  -17.6139    0.0000 C   0  0
   30.8687  -16.9252    0.0000 C   0  0
   29.6530  -17.6272    0.0000 C   0  0
   33.2905  -16.9041    0.0000 S   0  0
   13.9516  -16.9190    0.0000 S   0  0
   13.9516  -15.5151    0.0000 O   0  0
   13.9516  -18.3227    0.0000 O   0  0
   33.2905  -15.5004    0.0000 O   0  0
   33.2905  -18.3079    0.0000 O   0  0
   12.5707  -16.9190    0.0000 C   0  0
   34.6801  -16.9042    0.0000 C   0  0
   11.8690  -18.1343    0.0000 C   0  0
   35.3881  -18.1307    0.0000 C   0  0
   10.4652  -18.1342    0.0000 O   0  0
   36.7858  -18.1307    0.0000 O   0  0
    9.0614  -18.1342    0.0000 S   0  0
   38.1896  -18.1307    0.0000 S   0  0
    7.6577  -18.1342    0.0000 O   0  0
    9.0614  -16.7305    0.0000 O   0  0
    9.0614  -19.5380    0.0000 O   0  5
   39.5934  -18.1307    0.0000 O   0  0
   38.1896  -16.7270    0.0000 O   0  0
   38.1896  -19.5345    0.0000 O   0  5
   19.9882  -21.8317    0.0000 S   0  0
   27.2676  -21.8232    0.0000 S   0  0
   18.9955  -20.8390    0.0000 O   0  0
   20.9809  -22.8242    0.0000 O   0  5
   18.7725  -22.5336    0.0000 O   0  0
   28.4833  -21.1213    0.0000 O   0  0
   26.1349  -22.6049    0.0000 O   0  5
   28.4833  -22.5251    0.0000 O   0  0
    9.5671  -21.2942    0.0000 Na  0  3
   20.5273  -24.4676    0.0000 Na  0  3
   26.1512  -24.3270    0.0000 Na  0  3
   38.1721  -21.0230    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
  6 12  1  0
  9 13  1  0
  1 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 26 29  1  0
 20 30  1  0
 30 31  2  0
 30 32  2  0
 29 33  2  0
 29 34  2  0
 30 35  1  0
 29 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  2  0
 41 45  1  0
 42 46  2  0
 42 47  2  0
 42 48  1  0
  2 49  1  0
  8 50  1  0
 49 51  2  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
 50 55  1  0
 50 56  2  0
M  CHG  8  45  -1  48  -1  52  -1  55  -1  57   1  58   1  59   1  60   1
M  END
> <Source_Id>
C16001

> <Synonyms>
Reactive black 5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Reactive black 5

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)[O-])c(cc3cc(c(N=Nc4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)[O-])c(O)c13)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
11559

> <Molecular_Formula>
C26H21N5Na4O19S6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.874586

$$$$

  SciTegic01210910592D

 15 17  0  0  1  0            999 V2000
   14.9100  -18.6900    0.0000 C   0  0  2  0  0  0
   16.3100  -18.6900    0.0000 C   0  0  1  0  0  0
   15.6100  -17.4776    0.0000 O   0  0
   13.6976  -19.3900    0.0000 C   0  0
   17.5224  -19.3900    0.0000 C   0  0
   12.5021  -18.6996    0.0000 C   0  0
   11.2896  -19.3995    0.0000 C   0  0
   11.2894  -20.7995    0.0000 C   0  0
   12.4849  -21.4899    0.0000 C   0  0
   13.6974  -20.7900    0.0000 C   0  0
   17.5224  -20.7898    0.0000 C   0  0
   18.7349  -21.4898    0.0000 C   0  0
   19.9473  -20.7898    0.0000 C   0  0
   19.9473  -19.3900    0.0000 C   0  0
   18.7349  -18.6900    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  3  1  0
  1  4  1  1
  2  5  1  1
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 15  1  0
M  END
> <Source_Id>
C16014

> <Synonyms>
cis-Stilbene oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-Stilbene oxide

> <Canonical_Smiles>
O1[C@H]([C@H]1c2ccccc2)c3ccccc3

> <MMDid>
11560

> <Molecular_Formula>
C14H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.088815

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
   24.9900  -21.1400    0.0000 O   0  0
   24.2900  -19.9500    0.0000 C   0  0  1  0  0  0
   22.8900  -19.9500    0.0000 C   0  0  2  0  0  0
   22.1200  -18.8300    0.0000 O   0  0
   24.9200  -18.7600    0.0000 C   0  0
   22.1900  -21.2100    0.0000 C   0  0
   22.8900  -22.4000    0.0000 C   0  0
   22.2600  -23.6600    0.0000 C   0  0
   20.8600  -23.6600    0.0000 C   0  0
   20.1600  -22.5400    0.0000 C   0  0
   20.7900  -21.2800    0.0000 C   0  0
   24.2200  -17.5700    0.0000 C   0  0
   24.8500  -16.3100    0.0000 C   0  0
   26.2500  -16.3100    0.0000 C   0  0
   27.0200  -17.4300    0.0000 C   0  0
   26.3200  -18.6900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  3  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5 16  1  0
M  END
> <Source_Id>
C16015

> <Synonyms>
(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol

> <Canonical_Smiles>
O[C@@H]([C@H](O)c1ccccc1)c2ccccc2

> <MMDid>
11561

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
   17.3600  -14.7000    0.0000 C   0  0
   17.3600  -16.1000    0.0000 C   0  0
   18.5500  -16.8000    0.0000 C   0  0  2  0  0  0
   19.8100  -16.1000    0.0000 C   0  0  1  0  0  0
   19.8100  -14.7000    0.0000 C   0  0  1  0  0  0
   18.5500  -14.0000    0.0000 C   0  0  2  0  0  0
   21.0000  -16.8000    0.0000 C   0  0
   22.1900  -16.1000    0.0000 C   0  0
   22.1900  -14.7000    0.0000 C   0  0
   21.0000  -14.0000    0.0000 C   0  0
   18.5500  -18.2000    0.0000 C   0  0
   18.5500  -12.6000    0.0000 C   0  0
   17.3600  -11.9000    0.0000 C   0  0
   19.7400  -11.9000    0.0000 C   0  0
   23.3800  -14.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 10  1  1
  3 11  1  6
  6 12  1  1
 12 13  1  0
 12 14  2  0
  9 15  1  0
M  END
> <Source_Id>
C16028

> <Synonyms>
Amorpha-4,11-diene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Amorpha-4,11-diene

> <Canonical_Smiles>
C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C

> <MMDid>
11562

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
   17.0800  -17.2900    0.0000 C   0  0
   17.0800  -18.6900    0.0000 C   0  0
   18.2924  -19.3900    0.0000 N   0  0
   19.5049  -18.6900    0.0000 C   0  0
   19.5049  -17.2900    0.0000 C   0  0
   18.2924  -16.5900    0.0000 C   0  0
   20.8364  -19.1226    0.0000 N   0  0
   21.6593  -17.9900    0.0000 C   0  0
   20.8364  -16.8574    0.0000 N   0  0
   15.8676  -16.5900    0.0000 C   0  0
   15.8676  -15.1902    0.0000 C   0  0
   14.6551  -14.4902    0.0000 C   0  0
   13.4427  -15.1902    0.0000 C   0  0
   13.4427  -16.5900    0.0000 C   0  0
   14.6551  -17.2900    0.0000 C   0  0
   23.0300  -17.9900    0.0000 N   0  0
   21.2675  -15.5306    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  8 16  1  0
  9 17  1  0
M  END
> <Source_Id>
C16038

> <Synonyms>
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine
 PhIP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine

> <Canonical_Smiles>
Cn1c(N)nc2ncc(cc12)c3ccccc3

> <MMDid>
11563

> <Molecular_Formula>
C13H12N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.106196

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   20.3899  -20.3203    0.0000 O   0  0
   21.6017  -19.6229    0.0000 C   0  0
   22.8063  -20.3203    0.0000 C   0  0
   24.0179  -19.6229    0.0000 C   0  0
   25.4199  -19.6229    0.0000 S   0  0
   21.6646  -18.2209    0.0000 O   0  0
   22.8063  -21.7223    0.0000 O   0  0
   25.4128  -18.2209    0.0000 O   0  0
   26.8219  -19.6229    0.0000 O   0  0
   25.4128  -21.0248    0.0000 O   0  0
  2  3  1  0
  2  6  2  0
  1  2  1  0
  3  7  1  0
  3  4  1  0
  5  8  2  0
  5  9  2  0
  4  5  1  0
  5 10  1  0
M  END
> <Source_Id>
C16069
CPD-367
DB02334

> <Synonyms>
3-Sulfolactate
L-sulfolactate
(R)-2-Hydroxy-3-Sulfopropanoic Acid

> <Source>
KEGG_Compound
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3-Sulfolactate

> <Canonical_Smiles>
OC(CS(=O)(=O)O)C(=O)O

> <MMDid>
11564

> <Molecular_Formula>
C3H6O6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.988511

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   24.6156  -23.3839    0.0000 O   0  0
   25.9350  -23.3929    0.0000 C   0  0  1  0  0  0
   26.6114  -22.2308    0.0000 C   0  0  1  0  0  0
   26.6075  -24.5596    0.0000 C   0  0  1  0  0  0
   27.9569  -22.2274    0.0000 C   0  0  2  0  0  0
   26.2070  -19.8841    0.0000 O   0  0
   27.9437  -24.5751    0.0000 C   0  0  1  0  0  0
   25.9282  -25.7097    0.0000 O   0  0
   28.6224  -23.4083    0.0000 C   0  0  1  0  0  0
   28.6213  -21.0822    0.0000 O   0  0
   28.6032  -25.7386    0.0000 O   0  0
   29.9621  -23.4056    0.0000 O   0  0
   25.1267  -17.6519    0.0000 C   0  0  2  0  0  0
   24.0325  -18.4307    0.0000 C   0  0  1  0  0  0
   24.9953  -16.3164    0.0000 O   0  0
   22.8162  -17.8747    0.0000 C   0  0  2  0  0  0
   23.9576  -19.7616    0.0000 N   0  0
   23.7720  -15.7601    0.0000 C   0  0  1  0  0  0
   22.6777  -16.5390    0.0000 C   0  0  1  0  0  0
   21.7384  -18.6467    0.0000 O   0  0
   23.6541  -14.4506    0.0000 C   0  0
   21.4819  -16.0018    0.0000 O   0  0
   22.3529  -14.1127    0.0000 O   0  0
   24.2656  -24.8764    0.0000 P   0  0
   22.7731  -24.1064    0.0000 O   0  0
   23.7756  -26.3688    0.0000 O   0  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  9 12  1  6
  7  9  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
 13 14  1  0
 13  6  1  6
 13 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 16 19  1  0
 16 20  1  1
 18 21  1  1
 19 22  1  6
 21 23  1  0
 18 19  1  0
  1 24  1  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
C16070

> <Synonyms>
6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)(O)O[C@@H]23

> <MMDid>
11565

> <Molecular_Formula>
C12H22NO12P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.087966

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   13.3348  -17.2446    0.0000 N   0  0
   13.3348  -18.6092    0.0000 C   0  0
   14.4947  -19.2915    0.0000 N   0  0
   15.7229  -18.6092    0.0000 C   0  0
   15.7229  -17.2446    0.0000 C   0  0
   14.4947  -16.5623    0.0000 C   0  0
   16.8828  -19.2915    0.0000 N   0  0
   18.0427  -18.6092    0.0000 C   0  0
   18.0427  -17.2446    0.0000 C   0  0
   16.8828  -16.5623    0.0000 N   0  0
   19.2709  -19.2915    0.0000 C   0  0
   20.4308  -18.6092    0.0000 C   0  0
   20.4308  -17.2446    0.0000 C   0  0
   19.2709  -16.5623    0.0000 C   0  0
   14.4947  -15.1976    0.0000 O   0  0
   12.1748  -19.2915    0.0000 O   0  0
   21.5908  -16.5623    0.0000 C   0  0
   21.5908  -19.2915    0.0000 C   0  0
   16.8828  -21.5432    0.0000 C   0  0
   18.0427  -22.2255    0.0000 C   0  0  1  0  0  0
   19.2027  -21.5432    0.0000 C   0  0  1  0  0  0
   20.3626  -22.2255    0.0000 C   0  0  1  0  0  0
   21.5225  -21.5432    0.0000 C   0  0
   22.6825  -22.2255    0.0000 O   0  0
   18.0427  -23.5901    0.0000 O   0  0
   20.3626  -23.5901    0.0000 O   0  0
   19.2027  -20.1785    0.0000 O   0  0
   22.6726  -23.5901    0.0000 P   0  0
   24.0726  -23.5901    0.0000 O   0  0
   22.6726  -24.9901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  6 15  2  0
  2 16  2  0
 13 17  1  0
 12 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  1
 22 26  1  1
 21 27  1  6
 26 28  1  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <Source_Id>
C16071

> <Synonyms>
Riboflavin cyclic-4',5'-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Riboflavin cyclic-4',5'-phosphate

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H]4COP(=O)(O)O4)c2cc1C

> <MMDid>
11566

> <Molecular_Formula>
C17H19N4O8P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.094053

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   22.9969  -19.9438    0.0000 C   0  0
   22.9969  -18.5545    0.0000 C   0  0
   21.7932  -20.6415    0.0000 C   0  0
   24.2196  -20.6415    0.0000 C   0  0
   24.2003  -17.8503    0.0000 C   0  0
   21.7932  -22.0499    0.0000 C   0  0
   24.2196  -22.0499    0.0000 C   0  0
   25.4040  -17.1524    0.0000 N   0  0
   22.9969  -22.7606    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  3  0
  6  9  2  0
  7  9  1  0
M  END
> <Source_Id>
C16074
PHENYLACETONITRILE

> <Synonyms>
Phenylacetonitrile
 Benzyl cyanide
phenylacetonitrile

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Phenylacetonitrile

> <Canonical_Smiles>
N#CCc1ccccc1

> <MMDid>
11567

> <Molecular_Formula>
C8H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.057849

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   22.8788  -20.0165    0.0000 C   0  0
   21.7236  -20.6864    0.0000 C   0  0
   24.0525  -20.6864    0.0000 C   0  0
   22.8788  -18.6832    0.0000 C   0  0
   21.7236  -22.0382    0.0000 C   0  0
   24.0525  -22.0382    0.0000 C   0  0
   24.0339  -18.0133    0.0000 C   0  0
   22.8788  -22.7203    0.0000 C   0  0
   24.0278  -16.6738    0.0000 N   0  0
   22.5776  -15.9179    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  9 10  1  0
  6  8  1  0
M  END
> <Source_Id>
C16075

> <Synonyms>
(Z)-Phenylacetaldehyde oxime

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-Phenylacetaldehyde oxime

> <Canonical_Smiles>
O\N=C/Cc1ccccc1

> <MMDid>
11568

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   16.5900  -28.4200    0.0000 C   0  0
   17.9900  -28.4200    0.0000 C   0  0  2  0  0  0
   18.4226  -27.0885    0.0000 C   0  0  1  0  0  0
   17.2900  -26.2656    0.0000 N   0  0
   16.1574  -27.0885    0.0000 C   0  0
   19.6224  -26.3900    0.0000 C   0  0
   20.8349  -27.0900    0.0000 N   0  0
   22.0473  -26.3900    0.0000 C   0  0
   23.2597  -27.0900    0.0000 C   0  0
   24.4722  -26.3900    0.0000 C   0  0
   25.6846  -27.0900    0.0000 C   0  0
   26.8970  -26.3900    0.0000 C   0  0  1  0  0  0
   28.1095  -27.0900    0.0000 C   0  0
   29.3219  -26.3900    0.0000 O   0  0
   19.6199  -24.9901    0.0000 O   0  0
   26.8970  -24.9901    0.0000 N   0  0
   28.1095  -28.4897    0.0000 O   0  0
   18.8129  -29.5526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  3  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
 12 16  1  6
 13 17  2  0
  2 18  1  6
M  END
> <Source_Id>
C16138

> <Synonyms>
L-Pyrrolysine
 Pyrrolysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Pyrrolysine

> <Canonical_Smiles>
C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(=O)O

> <MMDid>
11569

> <Molecular_Formula>
C12H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.158292

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   17.7800  -16.3800    0.0000 C   0  0
   17.7800  -17.7800    0.0000 C   0  0
   18.9924  -18.4800    0.0000 C   0  0
   20.2049  -17.7800    0.0000 C   0  0
   20.2049  -16.3800    0.0000 C   0  0
   18.9924  -15.6800    0.0000 C   0  0
   21.4173  -18.4800    0.0000 C   0  0
   22.6297  -17.7800    0.0000 C   0  0  1  0  0  0
   22.6297  -16.3800    0.0000 C   0  0
   21.4173  -15.6800    0.0000 C   0  0
   20.2049  -14.9800    0.0000 C   0  0
   18.9924  -19.8798    0.0000 C   0  0
   23.8273  -18.4715    0.0000 C   0  0
   25.0156  -17.7855    0.0000 C   0  0
   23.8274  -19.8797    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  5 11  1  0
  3 12  1  0
  8 13  1  1
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C16141
LMPR0103090001

> <Synonyms>
(+)-Germacrene A
LMPR0103090001

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-Germacrene A

> <Canonical_Smiles>
CC(=C)[C@@H]1CC\C(=C\CC\C(=C\C1)\C)\C

> <MMDid>
11570

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   19.9814  -18.9290    0.0000 C   0  0
   19.9814  -20.3314    0.0000 C   0  0
   21.1960  -21.0327    0.0000 C   0  0
   22.4106  -20.3314    0.0000 C   0  0
   22.4106  -18.9290    0.0000 C   0  0
   21.1960  -18.2277    0.0000 C   0  0
   23.6252  -21.0327    0.0000 C   0  0
   24.8397  -20.3314    0.0000 C   0  0  1  0  0  0
   24.8397  -18.9290    0.0000 C   0  0
   23.6252  -18.2277    0.0000 C   0  0
   22.4106  -17.5265    0.0000 C   0  0
   21.1960  -22.4350    0.0000 C   0  0
   26.0394  -21.0242    0.0000 C   0  0
   27.2298  -20.3370    0.0000 C   0  0
   26.0395  -22.4349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  5 11  1  0
  3 12  2  0
  8 13  1  1
 13 14  1  0
 13 15  1  0
M  END
> <Source_Id>
C16142

> <Synonyms>
(-)-Germacrene D

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Germacrene D

> <Canonical_Smiles>
CC(C)[C@@H]1CC\C(=C\CCC(=C)\C=C\1)\C

> <MMDid>
11571

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   19.9500  -18.7600    0.0000 C   0  0
   19.9500  -20.1600    0.0000 C   0  0
   21.2100  -20.8600    0.0000 C   0  0  1  0  0  0
   22.4000  -20.1600    0.0000 C   0  0
   22.4000  -18.7600    0.0000 C   0  0
   21.2100  -18.0600    0.0000 C   0  0
   23.5900  -20.8600    0.0000 C   0  0
   24.8500  -20.1600    0.0000 C   0  0  1  0  0  0
   24.8500  -18.7600    0.0000 C   0  0
   23.5900  -18.0600    0.0000 C   0  0
   22.4000  -17.3600    0.0000 C   0  0
   21.2100  -22.2600    0.0000 C   0  0
   26.0400  -20.8600    0.0000 C   0  0
   27.2300  -20.2300    0.0000 C   0  0
   27.2300  -21.5600    0.0000 C   0  0
   26.0400  -22.5400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  5 11  1  0
  3 12  1  1
  8 13  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C16143

> <Synonyms>
(1E,4S,5E,7R)-Germacra-1(10),5-dien-11-ol
 Germacradienol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1E,4S,5E,7R)-Germacra-1(10),5-dien-11-ol

> <Canonical_Smiles>
C[C@H]1CC\C=C(/C)\CC[C@H](\C=C\1)C(C)(C)O

> <MMDid>
11572

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   17.8500  -28.9100    0.0000 C   0  0
   18.5498  -27.6975    0.0000 C   0  0
   19.9498  -27.6973    0.0000 C   0  0
   20.6497  -26.4847    0.0000 C   0  0
   22.0497  -26.4845    0.0000 C   0  0
   22.7495  -25.2720    0.0000 C   0  0
   24.1495  -25.2718    0.0000 C   0  0
   24.8493  -24.0593    0.0000 C   0  0
   26.2493  -24.0591    0.0000 C   0  0
   26.9491  -22.8465    0.0000 C   0  0
   28.3491  -22.8463    0.0000 C   0  0
   29.0490  -21.6338    0.0000 C   0  0
   30.4490  -21.6336    0.0000 C   0  0
   31.1516  -22.8415    0.0000 C   0  0
   32.5516  -22.8396    0.0000 C   0  0
   33.2532  -24.0512    0.0000 C   0  0
   34.6532  -24.0493    0.0000 C   0  0
   35.3548  -25.2608    0.0000 C   0  0
   36.7548  -25.2589    0.0000 C   0  0
   37.4564  -26.4704    0.0000 C   0  0
   38.8564  -26.4686    0.0000 C   0  0
   39.5580  -27.6801    0.0000 C   0  0
   40.9580  -27.6782    0.0000 C   0  0
   41.6596  -28.8897    0.0000 C   0  0
   17.8593  -26.5022    0.0000 C   0  0
   22.0486  -24.0584    0.0000 C   0  0
   26.2375  -21.6148    0.0000 C   0  0
   33.2582  -21.6123    0.0000 C   0  0
   37.4472  -24.0560    0.0000 C   0  0
   41.6668  -26.4474    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
  6 26  1  0
 10 27  1  0
 15 28  1  0
 19 29  1  0
 23 30  1  0
M  END
> <Source_Id>
C16144

> <Synonyms>
4,4'-Diapophytoene
 Dehydrosqualene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Diapophytoene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C/C=C(\C)/CC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
11573

> <Molecular_Formula>
C30H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.3756

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.0300  -18.4100    0.0000 C   0  0
   17.2424  -17.7100    0.0000 C   0  0
   18.4549  -18.4100    0.0000 C   0  0
   19.6673  -17.7100    0.0000 C   0  0
   20.8797  -18.4100    0.0000 C   0  0
   22.0922  -17.7100    0.0000 C   0  0
   23.3046  -18.4100    0.0000 C   0  0
   24.5170  -17.7100    0.0000 C   0  0
   25.7295  -18.4100    0.0000 C   0  0
   26.9419  -17.7100    0.0000 C   0  0
   28.1544  -18.4100    0.0000 C   0  0
   29.3668  -17.7100    0.0000 C   0  0
   30.5792  -18.4100    0.0000 C   0  0
   31.7917  -17.7100    0.0000 C   0  0
   33.0041  -18.4100    0.0000 C   0  0
   34.2165  -17.7100    0.0000 C   0  0
   35.4290  -18.4100    0.0000 C   0  0
   36.6414  -17.7100    0.0000 C   0  0
   37.8538  -18.4100    0.0000 C   0  0
   39.0663  -17.7100    0.0000 C   0  0
   40.2787  -18.4100    0.0000 C   0  0
   41.4911  -17.7100    0.0000 C   0  0
   42.7036  -18.4100    0.0000 C   0  0
   43.9160  -17.7100    0.0000 C   0  0
   17.2424  -16.3102    0.0000 C   0  0
   42.7036  -19.8100    0.0000 C   0  0
   37.8538  -19.8099    0.0000 C   0  0
   33.0041  -19.8096    0.0000 C   0  0
   22.0922  -16.3103    0.0000 C   0  0
   26.9419  -16.3100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
 23 26  1  0
 19 27  1  0
 15 28  1  0
  6 29  1  0
 10 30  1  0
M  END
> <Source_Id>
C16145
LMPR01070132

> <Synonyms>
4,4'-Diaponeurosporene
LMPR01070132

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
4,4'-Diaponeurosporene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C)\C)\C)C

> <MMDid>
11574

> <Molecular_Formula>
C30H42

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.32865

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   23.3104  -22.6105    0.0000 C   0  0
   24.5228  -21.9104    0.0000 C   0  0
   25.7354  -22.6105    0.0000 C   0  0
   26.9478  -21.9104    0.0000 C   0  0
   28.1602  -22.6105    0.0000 C   0  0
   29.3728  -21.9104    0.0000 C   0  0
   30.5852  -22.6105    0.0000 C   0  0
   31.7976  -21.9104    0.0000 C   0  0
   33.0101  -22.6105    0.0000 C   0  0
   34.2226  -21.9104    0.0000 C   0  0
   35.4351  -22.6105    0.0000 C   0  0
   36.6475  -21.9104    0.0000 C   0  0
   37.8600  -22.6105    0.0000 C   0  0
   39.0725  -21.9104    0.0000 C   0  0
   40.2849  -22.6105    0.0000 C   0  0
   41.4974  -21.9104    0.0000 C   0  0
   42.7099  -22.6105    0.0000 C   0  0
   43.9223  -21.9104    0.0000 C   0  0
   45.1347  -22.6105    0.0000 C   0  0
   46.3473  -21.9104    0.0000 C   0  0
   47.5597  -22.6105    0.0000 C   0  0
   48.7721  -21.9104    0.0000 C   0  0
   49.9847  -22.6105    0.0000 C   0  0
   51.1971  -21.9104    0.0000 C   0  0
   24.5228  -20.5106    0.0000 C   0  0
   49.9847  -24.0105    0.0000 C   0  0
   45.1347  -24.0104    0.0000 C   0  0
   40.2849  -24.0101    0.0000 C   0  0
   29.3728  -20.5107    0.0000 C   0  0
   34.2226  -20.5104    0.0000 C   0  0
   22.0975  -21.9102    0.0000 O   0  0
   23.3104  -24.0100    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
 23 26  1  0
 19 27  1  0
 15 28  1  0
  6 29  1  0
 10 30  1  0
  1 31  1  0
  1 32  2  0
M  END
> <Source_Id>
C16146

> <Synonyms>
4,4'-Diaponeurosporenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-Diaponeurosporenic acid

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O)\C)\C)C

> <MMDid>
11575

> <Molecular_Formula>
C30H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.30283

$$$$

  SciTegic01210910592D

 43 43  0  0  1  0            999 V2000
   20.9021  -22.6005    0.0000 C   0  0  1  0  0  0
   19.7147  -21.9150    0.0000 O   0  0
   18.5023  -22.6150    0.0000 C   0  0  1  0  0  0
   18.5023  -24.0150    0.0000 C   0  0  2  0  0  0
   19.6898  -24.7006    0.0000 C   0  0  1  0  0  0
   20.9022  -24.0005    0.0000 C   0  0  1  0  0  0
   23.3104  -22.6105    0.0000 C   0  0
   24.5228  -21.9104    0.0000 C   0  0
   25.7354  -22.6105    0.0000 C   0  0
   26.9478  -21.9104    0.0000 C   0  0
   28.1602  -22.6105    0.0000 C   0  0
   29.3728  -21.9104    0.0000 C   0  0
   30.5852  -22.6105    0.0000 C   0  0
   31.7976  -21.9104    0.0000 C   0  0
   33.0101  -22.6105    0.0000 C   0  0
   34.2226  -21.9104    0.0000 C   0  0
   35.4351  -22.6105    0.0000 C   0  0
   36.6475  -21.9104    0.0000 C   0  0
   37.8600  -22.6105    0.0000 C   0  0
   39.0725  -21.9104    0.0000 C   0  0
   40.2849  -22.6105    0.0000 C   0  0
   41.4974  -21.9104    0.0000 C   0  0
   42.7099  -22.6105    0.0000 C   0  0
   43.9223  -21.9104    0.0000 C   0  0
   45.1347  -22.6105    0.0000 C   0  0
   46.3473  -21.9104    0.0000 C   0  0
   47.5597  -22.6105    0.0000 C   0  0
   48.7721  -21.9104    0.0000 C   0  0
   49.9847  -22.6105    0.0000 C   0  0
   51.1971  -21.9104    0.0000 C   0  0
   24.5228  -20.5106    0.0000 C   0  0
   49.9847  -24.0105    0.0000 C   0  0
   45.1347  -24.0104    0.0000 C   0  0
   40.2849  -24.0101    0.0000 C   0  0
   29.3728  -20.5107    0.0000 C   0  0
   34.2226  -20.5104    0.0000 C   0  0
   22.0975  -21.9102    0.0000 O   0  0
   17.2755  -24.7235    0.0000 O   0  0
   17.2710  -21.9040    0.0000 C   0  0
   19.6900  -26.1099    0.0000 O   0  0
   16.0703  -22.5973    0.0000 O   0  0
   21.8921  -24.9904    0.0000 O   0  0
   23.3104  -24.0100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8 31  1  0
 29 32  1  0
 25 33  1  0
 21 34  1  0
 12 35  1  0
 16 36  1  0
  7 37  1  0
  1 37  1  6
  4 38  1  6
  3 39  1  1
  5 40  1  1
 39 41  1  0
  6 42  1  6
  7 43  2  0
M  END
> <Source_Id>
C16147

> <Synonyms>
Glycosyl-4,4'-diaponeurosporenoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycosyl-4,4'-diaponeurosporenoate

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C)\C)C

> <MMDid>
11576

> <Molecular_Formula>
C36H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.355655

$$$$

  SciTegic01210910592D

 58 58  0  0  1  0            999 V2000
   29.6800  -23.1000    0.0000 C   0  0  1  0  0  0
   28.4900  -22.4000    0.0000 O   0  0
   27.3000  -23.1000    0.0000 C   0  0  1  0  0  0
   27.3000  -24.5000    0.0000 C   0  0  2  0  0  0
   28.4200  -25.2000    0.0000 C   0  0  1  0  0  0
   29.6800  -24.5000    0.0000 C   0  0  1  0  0  0
   32.0600  -23.1000    0.0000 C   0  0
   30.8700  -22.4000    0.0000 O   0  0
   26.0400  -25.2000    0.0000 O   0  0
   26.0400  -22.4000    0.0000 C   0  0
   28.4200  -26.6000    0.0000 O   0  0
   24.8500  -23.1000    0.0000 O   0  0
   30.6600  -25.4800    0.0000 O   0  0
   32.0600  -24.5000    0.0000 O   0  0
   33.2500  -22.4000    0.0000 C   0  0
   34.4400  -23.1000    0.0000 C   0  0
   33.2500  -21.0000    0.0000 C   0  0
   34.4400  -20.3000    0.0000 C   0  0
   34.4400  -18.8300    0.0000 C   0  0
   35.6300  -18.1300    0.0000 C   0  0
   36.8200  -17.4300    0.0000 C   0  0
   38.0800  -18.1300    0.0000 C   0  0
   38.0800  -19.6000    0.0000 C   0  0
   39.2700  -20.3000    0.0000 C   0  0
   40.5300  -19.6000    0.0000 C   0  0
   41.7200  -20.3000    0.0000 C   0  0
   41.7200  -21.7000    0.0000 C   0  0
   42.9100  -22.4000    0.0000 C   0  0
   42.9100  -23.8000    0.0000 C   0  0
   41.7200  -24.5700    0.0000 C   0  0
   44.1000  -24.5000    0.0000 C   0  0
   44.1000  -25.9000    0.0000 C   0  0
   45.3600  -26.6000    0.0000 C   0  0
   45.3600  -28.0000    0.0000 C   0  0
   44.1000  -28.7000    0.0000 C   0  0
   46.5500  -28.7000    0.0000 C   0  0
   46.5500  -30.1000    0.0000 C   0  0
   47.7400  -30.8000    0.0000 C   0  0
   47.7400  -32.2000    0.0000 C   0  0
   46.5500  -32.9000    0.0000 C   0  0
   48.9300  -32.9000    0.0000 C   0  0
   35.9800  -19.5300    0.0000 C   0  0
   35.2800  -16.8000    0.0000 C   0  0
   33.8800  -16.8000    0.0000 C   0  0
   35.9800  -15.6100    0.0000 C   0  0
   33.1800  -15.6100    0.0000 O   0  0
   37.3800  -15.6100    0.0000 C   0  0
   38.3600  -16.5900    0.0000 C   0  0
   39.7600  -16.5900    0.0000 C   0  0
   40.4600  -15.4000    0.0000 C   0  0
   41.8600  -15.4000    0.0000 C   0  0
   42.5600  -14.1400    0.0000 C   0  0
   43.9600  -14.1400    0.0000 C   0  0
   44.6600  -12.9500    0.0000 C   0  0
   46.0600  -12.9500    0.0000 C   0  0
   46.6200  -11.6900    0.0000 C   0  0
   46.8300  -14.1400    0.0000 C   0  0
   48.2300  -14.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  1  8  1  6
  4  9  1  6
  3 10  1  1
  5 11  1  1
 10 12  1  0
  6 13  1  6
  7 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 20 42  1  0
 20 43  1  0
 43 44  1  0
 43 45  1  0
 44 46  2  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
M  END
> <Source_Id>
C16148

> <Synonyms>
Staphyloxanthin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Staphyloxanthin

> <Canonical_Smiles>
CCC(C)CCCCCCC\C=C/C(C=O)C(C)(C\C=C\C=C\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C=C\C=C(/C)\C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
11577

> <Molecular_Formula>
C50H76O8

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.55402

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
   34.6870  -20.5992    0.0000 C   0  0
   33.4959  -21.3675    0.0000 C   0  0
   35.9460  -21.3009    0.0000 C   0  0
   34.6889  -19.2692    0.0000 C   0  0
   32.2369  -20.6658    0.0000 C   0  0
   36.0140  -22.7709    0.0000 C   0  0
   33.4999  -18.4975    0.0000 C   0  0
   32.2389  -19.2658    0.0000 C   0  0
   34.7530  -23.4693    0.0000 C   0  0
   34.7511  -24.8693    0.0000 C   0  0
   33.5601  -25.5676    0.0000 O   0  0
   33.4940  -22.7675    0.0000 O   0  0
   35.9402  -25.5009    0.0000 O   0  0
   35.8799  -18.5008    0.0000 C   0  0
   37.1390  -19.2026    0.0000 O   0  0
   35.8819  -17.1008    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 10 13  2  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
C16149

> <Synonyms>
(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate
 cis-2'-Carboxybenzalpyruvate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C/c1ccccc1C(=O)O

> <MMDid>
11578

> <Molecular_Formula>
C11H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.037175

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   34.3503  -22.6681    0.0000 C   0  0
   34.3503  -24.0672    0.0000 C   0  0
   35.5395  -24.7667    0.0000 N   0  0
   36.7986  -24.0672    0.0000 C   0  0
   36.7986  -22.6681    0.0000 C   0  0
   35.5395  -21.9686    0.0000 C   0  0
   37.9878  -21.9686    0.0000 C   0  0
   39.3169  -22.3184    0.0000 N   0  0
   40.1563  -21.1991    0.0000 C   0  0
   39.2470  -20.0799    0.0000 C   0  0
   37.9878  -20.5695    0.0000 C   0  0
   39.7830  -23.6581    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  5  7  1  0
  8 12  1  0
M  END
> <Source_Id>
C16150
R-NICOTINE
NICOTINE
DB00184

> <Synonyms>
(R,S)-Nicotine
 (+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine
(R)-nicotine
nicotine
Nicotine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
(R,S)-Nicotine

> <Canonical_Smiles>
CN1CCCC1c2cccnc2

> <MMDid>
11579

> <Molecular_Formula>
C10H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.115698

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   32.9000  -24.2200    0.0000 C   0  0
   32.9000  -25.6200    0.0000 C   0  0
   34.1124  -26.3200    0.0000 N   0  0
   35.3249  -25.6200    0.0000 C   0  0
   35.3249  -24.2200    0.0000 C   0  0
   34.1124  -23.5200    0.0000 C   0  0
   31.6876  -23.5200    0.0000 C   0  0
   31.5415  -22.1302    0.0000 C   0  0
   30.1746  -21.8396    0.0000 C   0  0
   29.4758  -23.0498    0.0000 C   0  0
   30.4109  -24.0884    0.0000 N   0  0
   30.1202  -25.4557    0.0000 C   0  0
   31.6876  -26.3200    0.0000 O   0  0
   36.5560  -26.3310    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 11 12  1  0
  2 13  1  0
  4 14  1  0
M  END
> <Source_Id>
C16151

> <Synonyms>
2,6-Dihydroxy-N-methylmyosmine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dihydroxy-N-methylmyosmine

> <Canonical_Smiles>
CN1CCC=C1c2ccc(C)nc2O

> <MMDid>
11580

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   24.9900  -20.5100    0.0000 N   0  0
   24.2900  -21.7224    0.0000 C   0  0
   24.9900  -22.9349    0.0000 C   0  0
   26.3900  -22.9349    0.0000 C   0  0
   27.0900  -21.7224    0.0000 C   0  0
   26.3900  -20.5100    0.0000 C   0  0
   28.4898  -21.7224    0.0000 C   0  0
   29.1803  -22.9180    0.0000 C   0  0
   30.5803  -22.9178    0.0000 N   0  0
   31.2801  -21.7053    0.0000 C   0  0
   30.5897  -20.5098    0.0000 C   0  0
   29.1897  -20.5099    0.0000 C   0  0
   22.8902  -21.7224    0.0000 O   0  0
   27.0900  -19.2976    0.0000 O   0  0
   24.2790  -24.1660    0.0000 O   0  0
   28.4949  -24.1052    0.0000 O   0  0
   32.6900  -21.7052    0.0000 O   0  0
   31.2895  -19.2973    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  2 13  2  0
  6 14  2  0
  3 15  1  0
  8 16  2  0
 10 17  2  0
 11 18  1  0
M  END
> <Source_Id>
C16152

> <Synonyms>
Blue pigment

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Blue pigment

> <Canonical_Smiles>
OC1=C\C(=C/2\C=C(O)C(=O)NC2=O)\C(=O)NC1=O

> <MMDid>
11581

> <Molecular_Formula>
C10H6N2O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.022588

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   37.4500  -28.0700    0.0000 C   0  0  2  0  0  0
   38.7800  -27.5800    0.0000 N   0  0
   36.4000  -27.2300    0.0000 O   0  0
   37.0300  -29.4000    0.0000 C   0  0  1  0  0  0
   39.8300  -28.5600    0.0000 C   0  0
   39.0600  -26.2500    0.0000 C   0  0
   35.2100  -28.0700    0.0000 C   0  0  1  0  0  0
   35.6300  -29.4000    0.0000 C   0  0  1  0  0  0
   37.8700  -30.5200    0.0000 O   0  0
   41.1600  -28.0700    0.0000 N   0  0
   39.5500  -29.8900    0.0000 O   0  0
   40.3900  -25.7600    0.0000 C   0  0
   33.8800  -27.6500    0.0000 C   0  0
   34.7900  -30.5200    0.0000 O   0  0
   41.5100  -26.7400    0.0000 C   0  0
   32.9000  -28.6300    0.0000 O   0  0
   42.8400  -26.2500    0.0000 O   0  0
   31.5000  -28.6300    0.0000 P   0  0
   30.1000  -28.6300    0.0000 O   0  0
   31.5000  -30.0300    0.0000 O   0  0
   31.5000  -27.2300    0.0000 O   0  0
   28.7000  -28.6300    0.0000 P   0  0
   27.3700  -28.7000    0.0000 O   0  0
   28.7000  -30.0300    0.0000 O   0  0
   28.7000  -27.2300    0.0000 O   0  0
   24.8500  -31.4300    0.0000 C   0  0  2  0  0  0
   26.1100  -30.7300    0.0000 C   0  0  2  0  0  0
   23.6600  -30.7300    0.0000 C   0  0  2  0  0  0
   24.8500  -32.8300    0.0000 O   0  0
   26.1100  -29.3300    0.0000 C   0  0  2  0  0  0
   27.3000  -31.4300    0.0000 O   0  0
   23.6600  -29.3300    0.0000 C   0  0
   22.4700  -31.4300    0.0000 N   0  0
   24.8500  -28.6300    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 12 15  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 27 30  1  0
 27 31  1  6
 28 32  1  0
 28 33  1  1
 30 34  1  0
 30 23  1  6
 32 34  1  0
M  END
> <Source_Id>
C16153

> <Synonyms>
UDP-L-Ara4N
 UDP-4-amino-4-deoxy-L-arabinose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-Ara4N

> <Canonical_Smiles>
N[C@H]1CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O

> <MMDid>
11582

> <Molecular_Formula>
C14H23N3O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.060446

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
   36.8864  -28.0673    0.0000 C   0  0  2  0  0  0
   38.2163  -27.5773    0.0000 N   0  0
   35.8365  -27.2274    0.0000 O   0  0
   36.4664  -29.3972    0.0000 C   0  0  1  0  0  0
   39.2661  -28.5572    0.0000 C   0  0
   38.4962  -26.2475    0.0000 C   0  0
   34.6466  -28.0673    0.0000 C   0  0  1  0  0  0
   35.0666  -29.3972    0.0000 C   0  0  1  0  0  0
   37.3063  -30.5170    0.0000 O   0  0
   40.5960  -28.0673    0.0000 N   0  0
   38.9862  -29.8871    0.0000 O   0  0
   39.8261  -25.7575    0.0000 C   0  0
   33.3167  -27.6473    0.0000 C   0  0
   34.2266  -30.5170    0.0000 O   0  0
   40.9460  -26.7374    0.0000 C   0  0
   32.3368  -28.6272    0.0000 O   0  0
   42.2759  -26.2475    0.0000 O   0  0
   30.9370  -28.6272    0.0000 P   0  0
   29.5371  -28.6272    0.0000 O   0  0
   30.9370  -30.0271    0.0000 O   0  0
   30.9370  -27.2274    0.0000 O   0  0
   28.1372  -28.6272    0.0000 P   0  0
   26.8074  -28.6972    0.0000 O   0  0
   28.1372  -30.0271    0.0000 O   0  0
   28.1372  -27.2274    0.0000 O   0  0
   24.2876  -31.4270    0.0000 C   0  0  2  0  0  0
   25.5475  -30.7270    0.0000 C   0  0  2  0  0  0
   23.0977  -30.7270    0.0000 C   0  0  2  0  0  0
   24.2876  -32.8268    0.0000 O   0  0
   25.5475  -29.3272    0.0000 C   0  0  2  0  0  0
   26.7374  -31.4270    0.0000 O   0  0
   23.0977  -29.3272    0.0000 C   0  0
   21.9078  -31.4270    0.0000 N   0  0
   24.2876  -28.6272    0.0000 O   0  0
   20.6927  -30.7385    0.0000 C   0  0
   19.5101  -31.4343    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 12 15  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 27 30  1  0
 27 31  1  6
 28 32  1  0
 28 33  1  1
 30 34  1  0
 30 23  1  6
 32 34  1  0
 33 35  1  0
 35 36  2  0
M  END
> <Source_Id>
C16154

> <Synonyms>
UDP-L-Ara4FN
 Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-Ara4FN

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)OC[C@@H]1NC=O

> <MMDid>
11583

> <Molecular_Formula>
C15H23N3O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.055361

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   36.8864  -28.0673    0.0000 C   0  0  2  0  0  0
   38.2163  -27.5773    0.0000 N   0  0
   35.8365  -27.2274    0.0000 O   0  0
   36.4664  -29.3972    0.0000 C   0  0  1  0  0  0
   39.2661  -28.5572    0.0000 C   0  0
   38.4962  -26.2475    0.0000 C   0  0
   34.6466  -28.0673    0.0000 C   0  0  1  0  0  0
   35.0666  -29.3972    0.0000 C   0  0  1  0  0  0
   37.3063  -30.5170    0.0000 O   0  0
   40.5960  -28.0673    0.0000 N   0  0
   38.9862  -29.8871    0.0000 O   0  0
   39.8261  -25.7575    0.0000 C   0  0
   33.3167  -27.6473    0.0000 C   0  0
   34.2266  -30.5170    0.0000 O   0  0
   40.9460  -26.7374    0.0000 C   0  0
   32.3368  -28.6272    0.0000 O   0  0
   42.2759  -26.2475    0.0000 O   0  0
   30.9370  -28.6272    0.0000 P   0  0
   29.5371  -28.6272    0.0000 O   0  0
   30.9370  -30.0271    0.0000 O   0  0
   30.9370  -27.2274    0.0000 O   0  0
   28.1372  -28.6272    0.0000 P   0  0
   26.8074  -28.6972    0.0000 O   0  0
   28.1372  -30.0271    0.0000 O   0  0
   28.1372  -27.2274    0.0000 O   0  0
   24.2876  -31.4270    0.0000 C   0  0  2  0  0  0
   25.5475  -30.7270    0.0000 C   0  0  2  0  0  0
   23.0977  -30.7270    0.0000 C   0  0
   24.2876  -32.8268    0.0000 O   0  0
   25.5475  -29.3272    0.0000 C   0  0  2  0  0  0
   26.7374  -31.4270    0.0000 O   0  0
   23.0977  -29.3272    0.0000 C   0  0
   21.9078  -31.4270    0.0000 O   0  0
   24.2876  -28.6272    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
  8 14  1  6
 10 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  7  8  1  0
 12 15  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 27 30  1  0
 27 31  1  6
 28 32  1  0
 28 33  2  0
 30 34  1  0
 30 23  1  6
 32 34  1  0
M  END
> <Source_Id>
C16155

> <Synonyms>
UDP-L-Ara4O
 UDP-4''-ketopentose
 Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-Ara4O

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
11584

> <Molecular_Formula>
C14H20N2O16P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.028812

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   58.3013  -31.7363    0.0000 C   0  0  2  0  0  0
   59.5513  -31.0417    0.0000 C   0  0  2  0  0  0
   57.1205  -31.0417    0.0000 C   0  0  2  0  0  0
   58.3013  -33.1252    0.0000 O   0  0
   59.5513  -29.6526    0.0000 C   0  0  1  0  0  0
   60.7321  -31.7363    0.0000 O   0  0
   57.1205  -29.6526    0.0000 C   0  0
   55.9398  -31.7363    0.0000 N   0  0
   58.3013  -28.9580    0.0000 O   0  0
   61.0011  -28.9488    0.0000 O   0  0
   62.3897  -29.0182    0.0000 P   0  0
   63.7782  -29.0182    0.0000 O   0  0
   62.3897  -27.6296    0.0000 O   0  0
   62.3897  -30.4068    0.0000 O   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   69.7492  -28.3239    0.0000 C   0  0
   70.9296  -29.0182    0.0000 C   0  0
   72.1098  -28.3239    0.0000 C   0  0
   73.3596  -29.0182    0.0000 C   0  0
   72.1098  -26.9353    0.0000 C   0  0
   54.7030  -31.0359    0.0000 C   0  0
   54.6915  -29.6102    0.0000 O   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
   64.9586  -28.2545    0.0000 C   0  0
   66.1389  -29.0182    0.0000 C   0  0
   67.3191  -28.3239    0.0000 C   0  0
   68.5689  -29.0182    0.0000 C   0  0
   67.3191  -26.9353    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
  5 10  1  1
  8 25  1  0
 25 26  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 69 71  1  0
 70 20  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15  15  16  17  18  19  27  28  29  30  31  32  33  34  35  36
M  SAL   1 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   1 15  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
M  SAL   1  5  67  68  69  70  71
M  SBL   1  2  21  71
M  SPA   1  5  15  16  17  18  19
M  SMT   1 10
M  SDI   1  4   64.8900  -29.8200   64.8900  -27.0200
M  SDI   1  4   68.7400  -27.0900   68.7400  -29.8900
M  END
> <Source_Id>
C16156

> <Synonyms>
Undecaprenyl phosphate alpha-L-Ara4FN

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl phosphate alpha-L-Ara4FN

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
11585

> <Molecular_Formula>
C61H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.718656

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   40.1601  -31.2921    0.0000 C   0  0  2  0  0  0
   41.4120  -30.5965    0.0000 C   0  0  2  0  0  0
   38.9776  -30.5965    0.0000 C   0  0  2  0  0  0
   40.1601  -32.6831    0.0000 O   0  0
   41.4120  -29.2054    0.0000 C   0  0  1  0  0  0
   42.5945  -31.2921    0.0000 O   0  0
   38.9776  -29.2054    0.0000 C   0  0
   37.7952  -31.2921    0.0000 N   0  0
   40.1601  -28.5098    0.0000 O   0  0
   42.8639  -28.5005    0.0000 O   0  0
   44.2545  -28.5700    0.0000 P   0  0
   45.6451  -28.5700    0.0000 O   0  0
   44.2545  -27.1794    0.0000 O   0  0
   44.2545  -29.9607    0.0000 O   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   51.6248  -27.8747    0.0000 C   0  0
   52.8069  -28.5700    0.0000 C   0  0
   53.9889  -27.8747    0.0000 C   0  0
   55.2405  -28.5700    0.0000 C   0  0
   53.9889  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
   46.8272  -27.8052    0.0000 C   0  0
   48.0092  -28.5700    0.0000 C   0  0
   49.1912  -27.8747    0.0000 C   0  0
   50.4428  -28.5700    0.0000 C   0  0
   49.1912  -26.4841    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  1
  5  9  1  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
  5 10  1  1
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67 69  1  0
 68 20  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15  15  16  17  18  19  25  26  27  28  29  30  31  32  33  34
M  SAL   1 15  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
M  SAL   1 15  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
M  SAL   1  5  65  66  67  68  69
M  SBL   1  2  19  69
M  SPA   1  5  15  16  17  18  19
M  SMT   1 10
M  SDI   1  4   46.7600  -29.4000   46.7600  -26.6000
M  SDI   1  4   50.6800  -26.6700   50.6800  -29.4700
M  END
> <Source_Id>
C16157

> <Synonyms>
Undecaprenyl phosphate alpha-L-Ara4N

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Undecaprenyl phosphate alpha-L-Ara4N

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
11586

> <Molecular_Formula>
C60H100NO7P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.723741

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   35.4291  -22.2306    0.0000 C   0  0
   35.4291  -23.6283    0.0000 C   0  0
   37.8499  -23.6283    0.0000 C   0  0
   37.8499  -22.2306    0.0000 C   0  0
   36.6395  -21.5318    0.0000 C   0  0
   34.2188  -24.3271    0.0000 O   0  0
   39.0789  -21.5208    0.0000 C   0  0
   40.2821  -22.2154    0.0000 O   0  0
   39.0786  -20.1343    0.0000 O   0  0
   39.0790  -24.3380    0.0000 O   0  0
   36.6395  -24.3271    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  2  6  2  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  3 10  2  0
  2 11  1  0
M  END
> <Source_Id>
C16159

> <Synonyms>
2-Formylglutarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Formylglutarate

> <Canonical_Smiles>
OC(=O)CCC(C=O)C(=O)O

> <MMDid>
11587

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   25.9000  -21.0000    0.0000 N   0  0
   25.3400  -23.3100    0.0000 C   0  0  2  0  0  0
   23.6600  -21.0000    0.0000 C   0  0
   25.9000  -19.7400    0.0000 C   0  0
   24.2900  -22.5400    0.0000 O   0  0
   24.9900  -24.5000    0.0000 C   0  0  1  0  0  0
   23.6600  -19.7400    0.0000 C   0  0
   22.4700  -21.7000    0.0000 N   0  0
   24.7800  -19.0400    0.0000 N   0  0
   23.2400  -23.3100    0.0000 C   0  0  1  0  0  0
   23.6600  -24.5000    0.0000 C   0  0  1  0  0  0
   25.7600  -25.5500    0.0000 O   0  0
   22.4700  -19.0400    0.0000 C   0  0
   21.3500  -21.0000    0.0000 C   0  0
   21.9800  -22.8900    0.0000 C   0  0
   22.9600  -25.4800    0.0000 O   0  0
   21.3500  -19.7400    0.0000 N   0  0
   22.4700  -17.7800    0.0000 N   0  0
   20.2300  -23.7300    0.0000 O   0  0
   21.5600  -25.4100    0.0000 P   0  0
   18.1300  -23.7300    0.0000 P   0  0
   21.7000  -24.2200    0.0000 O   0  0
   20.3000  -25.4800    0.0000 O   0  0
   21.5600  -26.7400    0.0000 O   0  0
   18.1300  -26.5300    0.0000 O   0  0
   18.1300  -22.4700    0.0000 O   0  0
   16.8700  -23.7300    0.0000 O   0  0
   18.1300  -29.1900    0.0000 P   0  0
   19.5300  -29.1200    0.0000 O   0  0
   18.1300  -30.7300    0.0000 O   0  0
   16.8700  -29.1200    0.0000 O   0  0
   20.6500  -28.4900    0.0000 C   0  0
   21.7700  -29.1200    0.0000 C   0  0
   22.8900  -28.4900    0.0000 C   0  0
   21.7700  -30.3800    0.0000 C   0  0
   21.7700  -27.7900    0.0000 C   0  0
   24.0100  -29.1200    0.0000 C   0  0
   22.8900  -27.2300    0.0000 O   0  0
   25.1300  -28.4900    0.0000 N   0  0
   24.0100  -30.4500    0.0000 O   0  0
   26.2500  -29.1200    0.0000 C   0  0
   27.4400  -28.4900    0.0000 C   0  0
   28.5600  -29.1200    0.0000 C   0  0
   29.6800  -28.4900    0.0000 N   0  0
   28.5600  -30.4500    0.0000 O   0  0
   30.8000  -29.1200    0.0000 C   0  0
   31.9200  -28.4900    0.0000 C   0  0
   33.0400  -29.1200    0.0000 S   0  0
   34.1600  -28.4200    0.0000 C   0  0
   34.0900  -27.1600    0.0000 O   0  0
   35.3500  -29.1200    0.0000 C   0  0
   36.6100  -28.4200    0.0000 C   0  0
   37.8000  -29.1200    0.0000 C   0  0
   38.9900  -28.4200    0.0000 C   0  0
   40.2500  -29.1200    0.0000 C   0  0
   41.4400  -28.4200    0.0000 C   0  0
   42.6300  -29.1200    0.0000 C   0  0
   43.8900  -28.4200    0.0000 C   0  0
   45.2900  -28.4200    0.0000 C   0  0
   46.5500  -29.1200    0.0000 C   0  0
   47.7400  -28.4200    0.0000 C   0  0
   49.1400  -28.4200    0.0000 C   0  0
   50.4000  -29.1200    0.0000 C   0  0
   51.5900  -28.4200    0.0000 C   0  0
   52.9900  -28.4200    0.0000 C   0  0
   54.2500  -29.1200    0.0000 C   0  0
   55.4400  -28.4200    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source_Id>
C16162

> <Synonyms>
(9Z,12Z,15Z)-Octadecatrienoyl-CoA
 alpha-Linolenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z,15Z)-Octadecatrienoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11588

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   23.8700  -21.0000    0.0000 N   0  0
   23.3100  -23.3100    0.0000 C   0  0  2  0  0  0
   21.7000  -21.0000    0.0000 C   0  0
   23.8700  -19.7400    0.0000 C   0  0
   22.3300  -22.5400    0.0000 O   0  0
   22.9600  -24.5000    0.0000 C   0  0  1  0  0  0
   21.7000  -19.7400    0.0000 C   0  0
   20.5100  -21.7000    0.0000 N   0  0
   22.7500  -19.1100    0.0000 N   0  0
   21.2800  -23.3100    0.0000 C   0  0  1  0  0  0
   21.7000  -24.5000    0.0000 C   0  0  1  0  0  0
   23.7300  -25.4800    0.0000 O   0  0
   20.5100  -19.1100    0.0000 C   0  0
   19.3900  -21.0000    0.0000 C   0  0
   20.0200  -22.8900    0.0000 C   0  0
   21.0000  -25.4100    0.0000 O   0  0
   19.3900  -19.7400    0.0000 N   0  0
   20.5100  -17.8500    0.0000 N   0  0
   18.2700  -23.7300    0.0000 O   0  0
   19.6000  -25.3400    0.0000 P   0  0
   16.2400  -23.7300    0.0000 P   0  0
   19.7400  -24.2200    0.0000 O   0  0
   18.3400  -25.4100    0.0000 O   0  0
   19.6000  -26.6700    0.0000 O   0  0
   16.2400  -26.4600    0.0000 O   0  0
   16.2400  -22.4700    0.0000 O   0  0
   14.9800  -23.7300    0.0000 O   0  0
   16.2400  -29.1200    0.0000 P   0  0
   17.5700  -29.0500    0.0000 O   0  0
   16.2400  -30.5900    0.0000 O   0  0
   14.9800  -29.0500    0.0000 O   0  0
   18.6900  -28.4200    0.0000 C   0  0
   19.8100  -29.0500    0.0000 C   0  0
   20.9300  -28.4200    0.0000 C   0  0
   19.8100  -30.2400    0.0000 C   0  0
   19.8100  -27.7200    0.0000 C   0  0
   22.0500  -29.0500    0.0000 C   0  0
   20.9300  -27.1600    0.0000 O   0  0
   23.1000  -28.4200    0.0000 N   0  0
   22.0500  -30.3100    0.0000 O   0  0
   24.2200  -29.0500    0.0000 C   0  0
   25.4100  -28.4200    0.0000 C   0  0
   26.5300  -29.0500    0.0000 C   0  0
   27.6500  -28.4200    0.0000 N   0  0
   26.5300  -30.3100    0.0000 O   0  0
   28.7000  -29.0500    0.0000 C   0  0
   29.8200  -28.4200    0.0000 C   0  0
   30.9400  -29.0500    0.0000 S   0  0
   32.0600  -28.3500    0.0000 C   0  0
   31.9900  -27.0900    0.0000 O   0  0
   33.2500  -29.0500    0.0000 C   0  0
   34.4400  -28.3500    0.0000 C   0  0
   35.6300  -29.0500    0.0000 C   0  0
   36.8200  -28.3500    0.0000 C   0  0
   38.0800  -29.0500    0.0000 C   0  0
   39.4800  -29.0500    0.0000 C   0  0
   40.6700  -28.3500    0.0000 C   0  0
   41.9300  -29.0500    0.0000 C   0  0
   43.3300  -29.0500    0.0000 C   0  0
   44.5900  -28.3500    0.0000 C   0  0
   45.7800  -29.0500    0.0000 C   0  0
   47.1800  -29.0500    0.0000 C   0  0
   48.3700  -28.3500    0.0000 C   0  0
   49.6300  -29.0500    0.0000 C   0  0
   51.0300  -29.0500    0.0000 C   0  0
   52.2900  -28.3500    0.0000 C   0  0
   53.4800  -29.0500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source_Id>
C16163

> <Synonyms>
(6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA
 Stearidonoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11589

> <Molecular_Formula>
C39H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1025.31358

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   23.6600  -21.0000    0.0000 N   0  0
   23.1000  -23.3100    0.0000 C   0  0  2  0  0  0
   21.4900  -21.0000    0.0000 C   0  0
   23.6600  -19.7400    0.0000 C   0  0
   22.1200  -22.5400    0.0000 O   0  0
   22.7500  -24.5000    0.0000 C   0  0  1  0  0  0
   21.4900  -19.7400    0.0000 C   0  0
   20.3000  -21.7000    0.0000 N   0  0
   22.5400  -19.1100    0.0000 N   0  0
   21.0700  -23.3100    0.0000 C   0  0  1  0  0  0
   21.4900  -24.5000    0.0000 C   0  0  1  0  0  0
   23.5200  -25.4800    0.0000 O   0  0
   20.3000  -19.1100    0.0000 C   0  0
   19.1800  -21.0000    0.0000 C   0  0
   19.8100  -22.8900    0.0000 C   0  0
   20.7900  -25.4100    0.0000 O   0  0
   19.1800  -19.7400    0.0000 N   0  0
   20.3000  -17.8500    0.0000 N   0  0
   18.0600  -23.7300    0.0000 O   0  0
   19.3900  -25.3400    0.0000 P   0  0
   16.0300  -23.7300    0.0000 P   0  0
   19.5300  -24.2200    0.0000 O   0  0
   18.1300  -25.4100    0.0000 O   0  0
   19.3900  -26.6700    0.0000 O   0  0
   16.0300  -26.4600    0.0000 O   0  0
   16.0300  -22.4700    0.0000 O   0  0
   14.7700  -23.7300    0.0000 O   0  0
   16.0300  -29.1200    0.0000 P   0  0
   17.3600  -29.0500    0.0000 O   0  0
   16.0300  -30.5900    0.0000 O   0  0
   14.7700  -29.0500    0.0000 O   0  0
   18.4800  -28.4200    0.0000 C   0  0
   19.6000  -29.0500    0.0000 C   0  0
   20.7200  -28.4200    0.0000 C   0  0
   19.6000  -30.2400    0.0000 C   0  0
   19.6000  -27.7200    0.0000 C   0  0
   21.8400  -29.0500    0.0000 C   0  0
   20.7200  -27.1600    0.0000 O   0  0
   22.8900  -28.4200    0.0000 N   0  0
   21.8400  -30.3100    0.0000 O   0  0
   24.0100  -29.0500    0.0000 C   0  0
   25.2000  -28.4200    0.0000 C   0  0
   26.3200  -29.0500    0.0000 C   0  0
   27.4400  -28.4200    0.0000 N   0  0
   26.3200  -30.3100    0.0000 O   0  0
   28.4900  -29.0500    0.0000 C   0  0
   29.6100  -28.4200    0.0000 C   0  0
   30.7300  -29.0500    0.0000 S   0  0
   31.8500  -28.3500    0.0000 C   0  0
   31.8500  -27.0900    0.0000 O   0  0
   33.0400  -29.0500    0.0000 C   0  0
   34.2300  -28.3500    0.0000 C   0  0
   35.4900  -29.0500    0.0000 C   0  0
   36.6800  -28.3500    0.0000 C   0  0
   37.8700  -29.0500    0.0000 C   0  0
   39.0600  -28.3500    0.0000 C   0  0
   40.3200  -29.0500    0.0000 C   0  0
   41.7200  -29.0500    0.0000 C   0  0
   42.9100  -28.3500    0.0000 C   0  0
   44.1700  -29.0500    0.0000 C   0  0
   45.5700  -29.0500    0.0000 C   0  0
   46.8300  -28.3500    0.0000 C   0  0
   48.0200  -29.0500    0.0000 C   0  0
   49.4200  -29.0500    0.0000 C   0  0
   50.6100  -28.3500    0.0000 C   0  0
   51.8700  -29.0500    0.0000 C   0  0
   53.2700  -29.0500    0.0000 C   0  0
   54.5300  -28.3500    0.0000 C   0  0
   55.7200  -29.0500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 55 54  1  0
M  END
> <Source_Id>
C16164

> <Synonyms>
(8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(8Z,11Z,14Z,17Z)-Icosatetraenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11590

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   23.8700  -21.0000    0.0000 N   0  0
   23.3100  -23.3100    0.0000 C   0  0  2  0  0  0
   21.7000  -21.0000    0.0000 C   0  0
   23.8700  -19.7400    0.0000 C   0  0
   22.3300  -22.5400    0.0000 O   0  0
   22.9600  -24.5000    0.0000 C   0  0  1  0  0  0
   21.7000  -19.7400    0.0000 C   0  0
   20.5100  -21.7000    0.0000 N   0  0
   22.7500  -19.1100    0.0000 N   0  0
   21.2800  -23.3100    0.0000 C   0  0  1  0  0  0
   21.7000  -24.5000    0.0000 C   0  0  1  0  0  0
   23.7300  -25.4800    0.0000 O   0  0
   20.5100  -19.1100    0.0000 C   0  0
   19.3900  -21.0000    0.0000 C   0  0
   20.0200  -22.8900    0.0000 C   0  0
   21.0000  -25.4100    0.0000 O   0  0
   19.3900  -19.7400    0.0000 N   0  0
   20.5100  -17.8500    0.0000 N   0  0
   18.2700  -23.7300    0.0000 O   0  0
   19.6000  -25.3400    0.0000 P   0  0
   16.2400  -23.7300    0.0000 P   0  0
   19.7400  -24.2200    0.0000 O   0  0
   18.3400  -25.4100    0.0000 O   0  0
   19.6000  -26.6700    0.0000 O   0  0
   16.2400  -26.4600    0.0000 O   0  0
   16.2400  -22.4700    0.0000 O   0  0
   14.9800  -23.7300    0.0000 O   0  0
   16.2400  -29.1200    0.0000 P   0  0
   17.5700  -29.0500    0.0000 O   0  0
   16.2400  -30.5900    0.0000 O   0  0
   14.9800  -29.0500    0.0000 O   0  0
   18.6900  -28.4200    0.0000 C   0  0
   19.8100  -29.0500    0.0000 C   0  0
   20.9300  -28.4200    0.0000 C   0  0
   19.8100  -30.2400    0.0000 C   0  0
   19.8100  -27.7200    0.0000 C   0  0
   22.0500  -29.0500    0.0000 C   0  0
   20.9300  -27.1600    0.0000 O   0  0
   23.1000  -28.4200    0.0000 N   0  0
   22.0500  -30.3100    0.0000 O   0  0
   24.2200  -29.0500    0.0000 C   0  0
   25.4100  -28.4200    0.0000 C   0  0
   26.5300  -29.0500    0.0000 C   0  0
   27.6500  -28.4200    0.0000 N   0  0
   26.5300  -30.3100    0.0000 O   0  0
   28.7000  -29.0500    0.0000 C   0  0
   29.8200  -28.4200    0.0000 C   0  0
   30.9400  -29.0500    0.0000 S   0  0
   32.0600  -28.3500    0.0000 C   0  0
   31.9900  -27.0900    0.0000 O   0  0
   33.2500  -29.0500    0.0000 C   0  0
   34.4400  -28.3500    0.0000 C   0  0
   35.6300  -29.0500    0.0000 C   0  0
   36.8200  -28.3500    0.0000 C   0  0
   38.2200  -28.3500    0.0000 C   0  0
   39.4100  -29.0500    0.0000 C   0  0
   40.6700  -28.3500    0.0000 C   0  0
   42.0700  -28.3500    0.0000 C   0  0
   43.2600  -29.0500    0.0000 C   0  0
   44.4500  -28.3500    0.0000 C   0  0
   45.8500  -28.3500    0.0000 C   0  0
   47.1100  -29.0500    0.0000 C   0  0
   48.3000  -28.3500    0.0000 C   0  0
   49.6300  -28.3500    0.0000 C   0  0
   50.8900  -29.0500    0.0000 C   0  0
   52.0800  -28.3500    0.0000 C   0  0
   53.4800  -28.3500    0.0000 C   0  0
   54.7400  -29.0500    0.0000 C   0  0
   55.9300  -28.3500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source_Id>
C16165

> <Synonyms>
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11591

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
   22.4000  -21.0000    0.0000 N   0  0
   21.8400  -23.3100    0.0000 C   0  0  2  0  0  0
   20.2300  -21.0000    0.0000 C   0  0
   22.4000  -19.7400    0.0000 C   0  0
   20.8600  -22.5400    0.0000 O   0  0
   21.4900  -24.5000    0.0000 C   0  0  1  0  0  0
   20.2300  -19.7400    0.0000 C   0  0
   19.0400  -21.7000    0.0000 N   0  0
   21.2800  -19.1100    0.0000 N   0  0
   19.8100  -23.3100    0.0000 C   0  0  1  0  0  0
   20.2300  -24.5000    0.0000 C   0  0  1  0  0  0
   22.2600  -25.4800    0.0000 O   0  0
   19.0400  -19.1100    0.0000 C   0  0
   17.9200  -21.0000    0.0000 C   0  0
   18.5500  -22.8900    0.0000 C   0  0
   19.5300  -25.4100    0.0000 O   0  0
   17.9200  -19.7400    0.0000 N   0  0
   19.0400  -17.8500    0.0000 N   0  0
   16.8000  -23.7300    0.0000 O   0  0
   18.1300  -25.3400    0.0000 P   0  0
   14.7700  -23.7300    0.0000 P   0  0
   18.2700  -24.2200    0.0000 O   0  0
   16.8700  -25.4100    0.0000 O   0  0
   18.1300  -26.6700    0.0000 O   0  0
   14.7700  -26.4600    0.0000 O   0  0
   14.7700  -22.4700    0.0000 O   0  0
   13.5100  -23.7300    0.0000 O   0  0
   14.7700  -29.1900    0.0000 P   0  0
   16.1000  -29.1200    0.0000 O   0  0
   14.7700  -30.6600    0.0000 O   0  0
   13.5100  -29.1200    0.0000 O   0  0
   17.2200  -28.4900    0.0000 C   0  0
   18.3400  -29.1200    0.0000 C   0  0
   19.4600  -28.4900    0.0000 C   0  0
   18.3400  -30.3100    0.0000 C   0  0
   18.3400  -27.7200    0.0000 C   0  0
   20.5800  -29.1200    0.0000 C   0  0
   19.4600  -27.1600    0.0000 O   0  0
   21.6300  -28.4900    0.0000 N   0  0
   20.5800  -30.3800    0.0000 O   0  0
   22.7500  -29.1200    0.0000 C   0  0
   23.9400  -28.4900    0.0000 C   0  0
   25.0600  -29.1200    0.0000 C   0  0
   26.1800  -28.4900    0.0000 N   0  0
   25.0600  -30.3800    0.0000 O   0  0
   27.3000  -29.1200    0.0000 C   0  0
   28.4200  -28.4900    0.0000 C   0  0
   29.5400  -29.1200    0.0000 S   0  0
   30.6600  -28.4200    0.0000 C   0  0
   30.5900  -27.0900    0.0000 O   0  0
   31.8500  -29.1200    0.0000 C   0  0
   33.0400  -28.4200    0.0000 C   0  0
   34.3000  -29.1200    0.0000 C   0  0
   35.4900  -28.4200    0.0000 C   0  0
   36.7500  -29.1200    0.0000 C   0  0
   37.9400  -28.4200    0.0000 C   0  0
   39.3400  -28.4200    0.0000 C   0  0
   40.5300  -29.1200    0.0000 C   0  0
   41.7900  -28.4200    0.0000 C   0  0
   43.1900  -28.4200    0.0000 C   0  0
   44.3800  -29.1200    0.0000 C   0  0
   45.5700  -28.4200    0.0000 C   0  0
   46.9700  -28.4200    0.0000 C   0  0
   48.2300  -29.1200    0.0000 C   0  0
   49.4200  -28.4200    0.0000 C   0  0
   50.7500  -28.4200    0.0000 C   0  0
   52.0100  -29.1200    0.0000 C   0  0
   53.2000  -28.4200    0.0000 C   0  0
   54.6000  -28.4200    0.0000 C   0  0
   55.8600  -29.1200    0.0000 C   0  0
   57.0500  -28.4200    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source_Id>
C16166

> <Synonyms>
(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11592

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   21.2100  -21.0000    0.0000 N   0  0
   20.6500  -23.3100    0.0000 C   0  0  2  0  0  0
   19.0400  -21.0000    0.0000 C   0  0
   21.2100  -19.7400    0.0000 C   0  0
   19.6700  -22.5400    0.0000 O   0  0
   20.3000  -24.5000    0.0000 C   0  0  1  0  0  0
   19.0400  -19.7400    0.0000 C   0  0
   17.8500  -21.7000    0.0000 N   0  0
   20.0900  -19.1100    0.0000 N   0  0
   18.6200  -23.3100    0.0000 C   0  0  1  0  0  0
   19.0400  -24.5000    0.0000 C   0  0  1  0  0  0
   21.0700  -25.4800    0.0000 O   0  0
   17.8500  -19.1100    0.0000 C   0  0
   16.7300  -21.0000    0.0000 C   0  0
   17.3600  -22.8900    0.0000 C   0  0
   18.3400  -25.4100    0.0000 O   0  0
   16.7300  -19.7400    0.0000 N   0  0
   17.8500  -17.8500    0.0000 N   0  0
   15.6100  -23.7300    0.0000 O   0  0
   16.9400  -25.3400    0.0000 P   0  0
   13.5800  -23.7300    0.0000 P   0  0
   17.0800  -24.2200    0.0000 O   0  0
   15.6800  -25.4100    0.0000 O   0  0
   16.9400  -26.6700    0.0000 O   0  0
   13.5800  -26.4600    0.0000 O   0  0
   13.5800  -22.4700    0.0000 O   0  0
   12.3200  -23.7300    0.0000 O   0  0
   13.5800  -29.1900    0.0000 P   0  0
   14.9100  -29.1200    0.0000 O   0  0
   13.5800  -30.6600    0.0000 O   0  0
   12.3200  -29.1200    0.0000 O   0  0
   16.0300  -28.4900    0.0000 C   0  0
   17.1500  -29.1200    0.0000 C   0  0
   18.2700  -28.4900    0.0000 C   0  0
   17.1500  -30.3100    0.0000 C   0  0
   17.1500  -27.7200    0.0000 C   0  0
   19.3900  -29.1200    0.0000 C   0  0
   18.2700  -27.1600    0.0000 O   0  0
   20.4400  -28.4900    0.0000 N   0  0
   19.3900  -30.3800    0.0000 O   0  0
   21.5600  -29.1200    0.0000 C   0  0
   22.7500  -28.4900    0.0000 C   0  0
   23.8700  -29.1200    0.0000 C   0  0
   24.9900  -28.4900    0.0000 N   0  0
   23.8700  -30.3800    0.0000 O   0  0
   26.1100  -29.1200    0.0000 C   0  0
   27.2300  -28.4900    0.0000 C   0  0
   28.3500  -29.1200    0.0000 S   0  0
   29.4700  -28.4200    0.0000 C   0  0
   29.4000  -27.0900    0.0000 O   0  0
   30.6600  -29.1200    0.0000 C   0  0
   31.8500  -28.4200    0.0000 C   0  0
   33.1100  -29.1200    0.0000 C   0  0
   34.3000  -28.4200    0.0000 C   0  0
   35.5600  -29.1200    0.0000 C   0  0
   36.7500  -28.4200    0.0000 C   0  0
   37.9400  -29.1200    0.0000 C   0  0
   39.1300  -28.4200    0.0000 C   0  0
   40.5300  -28.4200    0.0000 C   0  0
   41.7200  -29.1200    0.0000 C   0  0
   42.9800  -28.4200    0.0000 C   0  0
   44.3800  -28.4200    0.0000 C   0  0
   45.5700  -29.1200    0.0000 C   0  0
   46.7600  -28.4200    0.0000 C   0  0
   48.1600  -28.4200    0.0000 C   0  0
   49.4200  -29.1200    0.0000 C   0  0
   50.6100  -28.4200    0.0000 C   0  0
   51.9400  -28.4200    0.0000 C   0  0
   53.2000  -29.1200    0.0000 C   0  0
   54.3900  -28.4200    0.0000 C   0  0
   55.7900  -28.4200    0.0000 C   0  0
   57.0500  -29.1200    0.0000 C   0  0
   58.2400  -28.4200    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source_Id>
C16167

> <Synonyms>
(9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11593

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   22.4700  -21.0000    0.0000 N   0  0
   21.9100  -23.3100    0.0000 C   0  0  2  0  0  0
   20.3000  -21.0000    0.0000 C   0  0
   22.4700  -19.7400    0.0000 C   0  0
   20.9300  -22.5400    0.0000 O   0  0
   21.5600  -24.5000    0.0000 C   0  0  1  0  0  0
   20.3000  -19.7400    0.0000 C   0  0
   19.1100  -21.7000    0.0000 N   0  0
   21.3500  -19.1100    0.0000 N   0  0
   19.8800  -23.3100    0.0000 C   0  0  1  0  0  0
   20.3000  -24.5000    0.0000 C   0  0  1  0  0  0
   22.3300  -25.4800    0.0000 O   0  0
   19.1100  -19.1100    0.0000 C   0  0
   17.9900  -21.0000    0.0000 C   0  0
   18.6200  -22.8900    0.0000 C   0  0
   19.6000  -25.4100    0.0000 O   0  0
   17.9900  -19.7400    0.0000 N   0  0
   19.1100  -17.8500    0.0000 N   0  0
   16.8700  -23.7300    0.0000 O   0  0
   18.2000  -25.3400    0.0000 P   0  0
   14.8400  -23.7300    0.0000 P   0  0
   18.3400  -24.2200    0.0000 O   0  0
   16.9400  -25.4100    0.0000 O   0  0
   18.2000  -26.6700    0.0000 O   0  0
   14.8400  -26.4600    0.0000 O   0  0
   14.8400  -22.4700    0.0000 O   0  0
   13.5800  -23.7300    0.0000 O   0  0
   14.8400  -29.1200    0.0000 P   0  0
   16.1700  -29.0500    0.0000 O   0  0
   14.8400  -30.5900    0.0000 O   0  0
   13.5800  -29.0500    0.0000 O   0  0
   17.2900  -28.4200    0.0000 C   0  0
   18.4100  -29.0500    0.0000 C   0  0
   19.5300  -28.4200    0.0000 C   0  0
   18.4100  -30.2400    0.0000 C   0  0
   18.4100  -27.7200    0.0000 C   0  0
   20.6500  -29.0500    0.0000 C   0  0
   19.5300  -27.1600    0.0000 O   0  0
   21.7000  -28.4200    0.0000 N   0  0
   20.6500  -30.3100    0.0000 O   0  0
   22.8200  -29.0500    0.0000 C   0  0
   24.0100  -28.4200    0.0000 C   0  0
   25.1300  -29.0500    0.0000 C   0  0
   26.2500  -28.4200    0.0000 N   0  0
   25.1300  -30.3100    0.0000 O   0  0
   27.3000  -29.0500    0.0000 C   0  0
   28.4200  -28.4200    0.0000 C   0  0
   29.5400  -29.0500    0.0000 S   0  0
   30.6600  -28.3500    0.0000 C   0  0
   30.6600  -27.0900    0.0000 O   0  0
   31.8500  -29.0500    0.0000 C   0  0
   33.0400  -28.3500    0.0000 C   0  0
   34.3000  -29.0500    0.0000 C   0  0
   35.4900  -28.3500    0.0000 C   0  0
   36.6800  -29.0500    0.0000 C   0  0
   38.0800  -29.0500    0.0000 C   0  0
   39.2700  -28.3500    0.0000 C   0  0
   40.5300  -29.0500    0.0000 C   0  0
   41.9300  -29.0500    0.0000 C   0  0
   43.1200  -28.3500    0.0000 C   0  0
   44.3800  -29.0500    0.0000 C   0  0
   45.7800  -29.0500    0.0000 C   0  0
   47.0400  -28.3500    0.0000 C   0  0
   48.2300  -29.0500    0.0000 C   0  0
   49.6300  -29.0500    0.0000 C   0  0
   50.8200  -28.3500    0.0000 C   0  0
   52.0800  -29.0500    0.0000 C   0  0
   53.4800  -29.0500    0.0000 C   0  0
   54.7400  -28.3500    0.0000 C   0  0
   55.9300  -29.0500    0.0000 C   0  0
   57.3300  -29.0500    0.0000 C   0  0
   58.5900  -28.3500    0.0000 C   0  0
   59.7800  -29.0500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source_Id>
C16168

> <Synonyms>
(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11594

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
   19.8800  -21.0000    0.0000 N   0  0
   19.3200  -23.3100    0.0000 C   0  0  2  0  0  0
   17.7100  -21.0000    0.0000 C   0  0
   19.8800  -19.7400    0.0000 C   0  0
   18.3400  -22.5400    0.0000 O   0  0
   18.9700  -24.5000    0.0000 C   0  0  1  0  0  0
   17.7100  -19.7400    0.0000 C   0  0
   16.5200  -21.7000    0.0000 N   0  0
   18.7600  -19.1100    0.0000 N   0  0
   17.2900  -23.3100    0.0000 C   0  0  1  0  0  0
   17.7100  -24.5000    0.0000 C   0  0  1  0  0  0
   19.7400  -25.4800    0.0000 O   0  0
   16.5200  -19.1100    0.0000 C   0  0
   15.4000  -21.0000    0.0000 C   0  0
   16.0300  -22.8900    0.0000 C   0  0
   17.0100  -25.4100    0.0000 O   0  0
   15.4000  -19.7400    0.0000 N   0  0
   16.5200  -17.8500    0.0000 N   0  0
   14.2800  -23.7300    0.0000 O   0  0
   15.6100  -25.3400    0.0000 P   0  0
   12.2500  -23.7300    0.0000 P   0  0
   15.7500  -24.2200    0.0000 O   0  0
   14.3500  -25.4100    0.0000 O   0  0
   15.6100  -26.6700    0.0000 O   0  0
   12.2500  -26.4600    0.0000 O   0  0
   12.2500  -22.4700    0.0000 O   0  0
   10.9900  -23.7300    0.0000 O   0  0
   12.2500  -29.1200    0.0000 P   0  0
   13.5800  -29.0500    0.0000 O   0  0
   12.2500  -30.5900    0.0000 O   0  0
   10.9900  -29.0500    0.0000 O   0  0
   14.7000  -28.4200    0.0000 C   0  0
   15.8200  -29.0500    0.0000 C   0  0
   16.9400  -28.4200    0.0000 C   0  0
   15.8200  -30.2400    0.0000 C   0  0
   15.8200  -27.7200    0.0000 C   0  0
   18.0600  -29.0500    0.0000 C   0  0
   16.9400  -27.1600    0.0000 O   0  0
   19.1100  -28.4200    0.0000 N   0  0
   18.0600  -30.3100    0.0000 O   0  0
   20.2300  -29.0500    0.0000 C   0  0
   21.4200  -28.4200    0.0000 C   0  0
   22.5400  -29.0500    0.0000 C   0  0
   23.6600  -28.4200    0.0000 N   0  0
   22.5400  -30.3100    0.0000 O   0  0
   24.7100  -29.0500    0.0000 C   0  0
   25.8300  -28.4200    0.0000 C   0  0
   26.9500  -29.0500    0.0000 S   0  0
   28.0700  -28.3500    0.0000 C   0  0
   28.0700  -27.0900    0.0000 O   0  0
   29.2600  -29.0500    0.0000 C   0  0
   30.4500  -28.3500    0.0000 C   0  0
   31.6400  -29.0500    0.0000 C   0  0
   33.0400  -29.0500    0.0000 C   0  0
   34.2300  -28.3500    0.0000 C   0  0
   35.4900  -29.0500    0.0000 C   0  0
   36.8900  -29.0500    0.0000 C   0  0
   38.0800  -28.3500    0.0000 C   0  0
   39.3400  -29.0500    0.0000 C   0  0
   40.7400  -29.0500    0.0000 C   0  0
   42.0000  -28.3500    0.0000 C   0  0
   43.1900  -29.0500    0.0000 C   0  0
   44.5900  -29.0500    0.0000 C   0  0
   45.7800  -28.3500    0.0000 C   0  0
   47.0400  -29.0500    0.0000 C   0  0
   48.4400  -29.0500    0.0000 C   0  0
   49.6300  -28.3500    0.0000 C   0  0
   50.8200  -29.0500    0.0000 C   0  0
   52.2200  -29.0500    0.0000 C   0  0
   53.4800  -28.3500    0.0000 C   0  0
   54.6700  -29.0500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 53 52  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source_Id>
C16169

> <Synonyms>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11595

> <Molecular_Formula>
C43H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.34488

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
   21.2100  -21.0000    0.0000 N   0  0
   20.6500  -23.3100    0.0000 C   0  0  2  0  0  0
   19.0400  -21.0000    0.0000 C   0  0
   21.2100  -19.7400    0.0000 C   0  0
   19.6700  -22.5400    0.0000 O   0  0
   20.3000  -24.5000    0.0000 C   0  0  1  0  0  0
   19.0400  -19.7400    0.0000 C   0  0
   17.8500  -21.7000    0.0000 N   0  0
   20.0900  -19.1100    0.0000 N   0  0
   18.6200  -23.3100    0.0000 C   0  0  1  0  0  0
   19.0400  -24.5000    0.0000 C   0  0  1  0  0  0
   21.0700  -25.4800    0.0000 O   0  0
   17.8500  -19.1100    0.0000 C   0  0
   16.7300  -21.0000    0.0000 C   0  0
   17.3600  -22.8900    0.0000 C   0  0
   18.3400  -25.4100    0.0000 O   0  0
   16.7300  -19.7400    0.0000 N   0  0
   17.8500  -17.8500    0.0000 N   0  0
   15.6100  -23.7300    0.0000 O   0  0
   16.9400  -25.3400    0.0000 P   0  0
   13.5800  -23.7300    0.0000 P   0  0
   17.0800  -24.2200    0.0000 O   0  0
   15.6800  -25.4100    0.0000 O   0  0
   16.9400  -26.6700    0.0000 O   0  0
   13.5800  -26.4600    0.0000 O   0  0
   13.5800  -22.4700    0.0000 O   0  0
   12.3200  -23.7300    0.0000 O   0  0
   13.5800  -29.1900    0.0000 P   0  0
   14.9100  -29.1200    0.0000 O   0  0
   13.5800  -30.6600    0.0000 O   0  0
   12.3200  -29.1200    0.0000 O   0  0
   16.0300  -28.4900    0.0000 C   0  0
   17.1500  -29.1200    0.0000 C   0  0
   18.2700  -28.4900    0.0000 C   0  0
   17.1500  -30.3100    0.0000 C   0  0
   17.1500  -27.7200    0.0000 C   0  0
   19.3900  -29.1200    0.0000 C   0  0
   18.2700  -27.1600    0.0000 O   0  0
   20.4400  -28.4900    0.0000 N   0  0
   19.3900  -30.3800    0.0000 O   0  0
   21.5600  -29.1200    0.0000 C   0  0
   22.7500  -28.4900    0.0000 C   0  0
   23.8700  -29.1200    0.0000 C   0  0
   24.9900  -28.4900    0.0000 N   0  0
   23.8700  -30.3800    0.0000 O   0  0
   26.1100  -29.1200    0.0000 C   0  0
   27.2300  -28.4900    0.0000 C   0  0
   28.3500  -29.1200    0.0000 S   0  0
   29.4700  -28.4200    0.0000 C   0  0
   29.4000  -27.0900    0.0000 O   0  0
   30.6600  -29.1200    0.0000 C   0  0
   31.8500  -28.4200    0.0000 C   0  0
   33.1100  -29.1200    0.0000 C   0  0
   34.3000  -28.4200    0.0000 C   0  0
   35.4900  -29.1200    0.0000 C   0  0
   36.6800  -28.4200    0.0000 C   0  0
   38.0800  -28.4200    0.0000 C   0  0
   39.2700  -29.1200    0.0000 C   0  0
   40.5300  -28.4200    0.0000 C   0  0
   41.9300  -28.4200    0.0000 C   0  0
   43.1200  -29.1200    0.0000 C   0  0
   44.3100  -28.4200    0.0000 C   0  0
   45.7100  -28.4200    0.0000 C   0  0
   46.9700  -29.1200    0.0000 C   0  0
   48.1600  -28.4200    0.0000 C   0  0
   49.4900  -28.4200    0.0000 C   0  0
   50.7500  -29.1200    0.0000 C   0  0
   51.9400  -28.4200    0.0000 C   0  0
   53.2000  -29.1200    0.0000 C   0  0
   54.3900  -28.4200    0.0000 C   0  0
   55.6081  -29.1101    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source_Id>
C16170

> <Synonyms>
(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11596

> <Molecular_Formula>
C43H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1081.37618

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   21.2800  -21.0000    0.0000 N   0  0
   20.7200  -23.3100    0.0000 C   0  0  2  0  0  0
   19.1100  -21.0000    0.0000 C   0  0
   21.2800  -19.7400    0.0000 C   0  0
   19.7400  -22.5400    0.0000 O   0  0
   20.3700  -24.5000    0.0000 C   0  0  1  0  0  0
   19.1100  -19.7400    0.0000 C   0  0
   17.9200  -21.7000    0.0000 N   0  0
   20.1600  -19.1100    0.0000 N   0  0
   18.6900  -23.3100    0.0000 C   0  0  1  0  0  0
   19.1100  -24.5000    0.0000 C   0  0  1  0  0  0
   21.1400  -25.4800    0.0000 O   0  0
   17.9200  -19.1100    0.0000 C   0  0
   16.8000  -21.0000    0.0000 C   0  0
   17.4300  -22.8900    0.0000 C   0  0
   18.4100  -25.4100    0.0000 O   0  0
   16.8000  -19.7400    0.0000 N   0  0
   17.9200  -17.8500    0.0000 N   0  0
   15.6800  -23.7300    0.0000 O   0  0
   17.0100  -25.3400    0.0000 P   0  0
   13.7200  -23.7300    0.0000 P   0  0
   17.1500  -24.2200    0.0000 O   0  0
   15.7500  -25.4100    0.0000 O   0  0
   17.0100  -26.6700    0.0000 O   0  0
   13.7200  -26.4600    0.0000 O   0  0
   13.7200  -22.4700    0.0000 O   0  0
   12.4600  -23.7300    0.0000 O   0  0
   13.7200  -29.1900    0.0000 P   0  0
   15.0500  -29.1200    0.0000 O   0  0
   13.7200  -30.6600    0.0000 O   0  0
   12.4600  -29.1200    0.0000 O   0  0
   16.1000  -28.4900    0.0000 C   0  0
   17.2200  -29.1200    0.0000 C   0  0
   18.3400  -28.4900    0.0000 C   0  0
   17.2200  -30.3100    0.0000 C   0  0
   17.2200  -27.7200    0.0000 C   0  0
   19.4600  -29.1200    0.0000 C   0  0
   18.3400  -27.1600    0.0000 O   0  0
   20.5100  -28.4900    0.0000 N   0  0
   19.4600  -30.3800    0.0000 O   0  0
   21.6300  -29.1200    0.0000 C   0  0
   22.8200  -28.4900    0.0000 C   0  0
   23.9400  -29.1200    0.0000 C   0  0
   25.0600  -28.4900    0.0000 N   0  0
   23.9400  -30.3800    0.0000 O   0  0
   26.1800  -29.1200    0.0000 C   0  0
   27.3000  -28.4900    0.0000 C   0  0
   28.4200  -29.1200    0.0000 S   0  0
   29.5400  -28.4200    0.0000 C   0  0
   29.4700  -27.0900    0.0000 O   0  0
   30.7300  -29.1200    0.0000 C   0  0
   31.9200  -28.4200    0.0000 C   0  0
   33.1800  -29.1200    0.0000 C   0  0
   34.3700  -28.4200    0.0000 C   0  0
   35.5600  -29.1200    0.0000 C   0  0
   36.8200  -28.4200    0.0000 C   0  0
   38.0100  -29.1200    0.0000 C   0  0
   39.2000  -28.4200    0.0000 C   0  0
   40.6000  -28.4200    0.0000 C   0  0
   41.7900  -29.1200    0.0000 C   0  0
   43.0500  -28.4200    0.0000 C   0  0
   44.4500  -28.4200    0.0000 C   0  0
   45.6400  -29.1200    0.0000 C   0  0
   46.8300  -28.4200    0.0000 C   0  0
   48.1600  -28.4200    0.0000 C   0  0
   49.4200  -29.1200    0.0000 C   0  0
   50.6100  -28.4200    0.0000 C   0  0
   51.9400  -28.4200    0.0000 C   0  0
   53.2000  -29.1200    0.0000 C   0  0
   54.3900  -28.4200    0.0000 C   0  0
   55.6500  -29.1200    0.0000 C   0  0
   56.8400  -28.4200    0.0000 C   0  0
   58.1000  -29.1200    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source_Id>
C16171

> <Synonyms>
(9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11597

> <Molecular_Formula>
C45H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.40748

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   19.8800  -21.0000    0.0000 N   0  0
   19.3200  -23.3100    0.0000 C   0  0  2  0  0  0
   17.7100  -21.0000    0.0000 C   0  0
   19.8800  -19.7400    0.0000 C   0  0
   18.3400  -22.5400    0.0000 O   0  0
   18.9700  -24.5000    0.0000 C   0  0  1  0  0  0
   17.7100  -19.7400    0.0000 C   0  0
   16.5200  -21.7000    0.0000 N   0  0
   18.7600  -19.1100    0.0000 N   0  0
   17.2900  -23.3100    0.0000 C   0  0  1  0  0  0
   17.7100  -24.5000    0.0000 C   0  0  1  0  0  0
   19.7400  -25.4800    0.0000 O   0  0
   16.5200  -19.1100    0.0000 C   0  0
   15.4000  -21.0000    0.0000 C   0  0
   16.0300  -22.8900    0.0000 C   0  0
   17.0100  -25.4100    0.0000 O   0  0
   15.4000  -19.7400    0.0000 N   0  0
   16.5200  -17.8500    0.0000 N   0  0
   14.2800  -23.7300    0.0000 O   0  0
   15.6100  -25.3400    0.0000 P   0  0
   12.2500  -23.7300    0.0000 P   0  0
   15.7500  -24.2200    0.0000 O   0  0
   14.3500  -25.4100    0.0000 O   0  0
   15.6100  -26.6700    0.0000 O   0  0
   12.2500  -26.4600    0.0000 O   0  0
   12.2500  -22.4700    0.0000 O   0  0
   10.9900  -23.7300    0.0000 O   0  0
   12.2500  -29.1200    0.0000 P   0  0
   13.5800  -29.0500    0.0000 O   0  0
   12.2500  -30.5900    0.0000 O   0  0
   10.9900  -29.0500    0.0000 O   0  0
   14.7000  -28.4200    0.0000 C   0  0
   15.8200  -29.0500    0.0000 C   0  0
   16.9400  -28.4200    0.0000 C   0  0
   15.8200  -30.2400    0.0000 C   0  0
   15.8200  -27.7200    0.0000 C   0  0
   18.0600  -29.0500    0.0000 C   0  0
   16.9400  -27.1600    0.0000 O   0  0
   19.1100  -28.4200    0.0000 N   0  0
   18.0600  -30.3100    0.0000 O   0  0
   20.2300  -29.0500    0.0000 C   0  0
   21.4200  -28.4200    0.0000 C   0  0
   22.5400  -29.0500    0.0000 C   0  0
   23.6600  -28.4200    0.0000 N   0  0
   22.5400  -30.3100    0.0000 O   0  0
   24.7100  -29.0500    0.0000 C   0  0
   25.8300  -28.4200    0.0000 C   0  0
   26.9500  -29.0500    0.0000 S   0  0
   28.0700  -28.3500    0.0000 C   0  0
   28.0700  -27.0900    0.0000 O   0  0
   29.2600  -29.0500    0.0000 C   0  0
   30.4500  -28.3500    0.0000 C   0  0
   31.7100  -29.0500    0.0000 C   0  0
   32.9000  -28.3500    0.0000 C   0  0
   34.0900  -29.0500    0.0000 C   0  0
   35.4900  -29.0500    0.0000 C   0  0
   36.6800  -28.3500    0.0000 C   0  0
   37.9400  -29.0500    0.0000 C   0  0
   39.3400  -29.0500    0.0000 C   0  0
   40.5300  -28.3500    0.0000 C   0  0
   41.7900  -29.0500    0.0000 C   0  0
   43.1900  -29.0500    0.0000 C   0  0
   44.4500  -28.3500    0.0000 C   0  0
   45.6400  -29.0500    0.0000 C   0  0
   47.0400  -29.0500    0.0000 C   0  0
   48.2300  -28.3500    0.0000 C   0  0
   49.4900  -29.0500    0.0000 C   0  0
   50.8900  -29.0500    0.0000 C   0  0
   52.0800  -28.3500    0.0000 C   0  0
   53.2700  -29.0500    0.0000 C   0  0
   54.5300  -28.3500    0.0000 C   0  0
   55.7200  -29.0500    0.0000 C   0  0
   56.9381  -28.3599    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source_Id>
C16172

> <Synonyms>
(6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11598

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
   19.9500  -21.0000    0.0000 N   0  0
   19.3900  -23.3100    0.0000 C   0  0  2  0  0  0
   17.7800  -21.0000    0.0000 C   0  0
   19.9500  -19.7400    0.0000 C   0  0
   18.4100  -22.5400    0.0000 O   0  0
   19.0400  -24.5000    0.0000 C   0  0  1  0  0  0
   17.7800  -19.7400    0.0000 C   0  0
   16.5900  -21.7000    0.0000 N   0  0
   18.8300  -19.1100    0.0000 N   0  0
   17.3600  -23.3100    0.0000 C   0  0  1  0  0  0
   17.7800  -24.5000    0.0000 C   0  0  1  0  0  0
   19.8100  -25.4800    0.0000 O   0  0
   16.5900  -19.1100    0.0000 C   0  0
   15.4700  -21.0000    0.0000 C   0  0
   16.1000  -22.8900    0.0000 C   0  0
   17.0800  -25.4100    0.0000 O   0  0
   15.4700  -19.7400    0.0000 N   0  0
   16.5900  -17.8500    0.0000 N   0  0
   14.3500  -23.7300    0.0000 O   0  0
   15.6800  -25.3400    0.0000 P   0  0
   12.3200  -23.7300    0.0000 P   0  0
   15.8200  -24.2200    0.0000 O   0  0
   14.4200  -25.4100    0.0000 O   0  0
   15.6800  -26.6700    0.0000 O   0  0
   12.3200  -26.4600    0.0000 O   0  0
   12.3200  -22.4700    0.0000 O   0  0
   11.0600  -23.7300    0.0000 O   0  0
   12.3200  -29.1200    0.0000 P   0  0
   13.6500  -29.0500    0.0000 O   0  0
   12.3200  -30.5900    0.0000 O   0  0
   11.0600  -29.0500    0.0000 O   0  0
   14.7700  -28.4200    0.0000 C   0  0
   15.8900  -29.0500    0.0000 C   0  0
   17.0100  -28.4200    0.0000 C   0  0
   15.8900  -30.2400    0.0000 C   0  0
   15.8900  -27.7200    0.0000 C   0  0
   18.1300  -29.0500    0.0000 C   0  0
   17.0100  -27.1600    0.0000 O   0  0
   19.1800  -28.4200    0.0000 N   0  0
   18.1300  -30.3100    0.0000 O   0  0
   20.3000  -29.0500    0.0000 C   0  0
   21.4900  -28.4200    0.0000 C   0  0
   22.6100  -29.0500    0.0000 C   0  0
   23.7300  -28.4200    0.0000 N   0  0
   22.6100  -30.3100    0.0000 O   0  0
   24.7800  -29.0500    0.0000 C   0  0
   25.9000  -28.4200    0.0000 C   0  0
   27.0200  -29.0500    0.0000 S   0  0
   28.1400  -28.3500    0.0000 C   0  0
   28.1400  -27.0900    0.0000 O   0  0
   29.3300  -29.0500    0.0000 C   0  0
   30.5200  -28.3500    0.0000 C   0  0
   31.7100  -29.0500    0.0000 C   0  0
   33.1100  -29.0500    0.0000 C   0  0
   34.3000  -28.3500    0.0000 C   0  0
   35.5600  -29.0500    0.0000 C   0  0
   36.9600  -29.0500    0.0000 C   0  0
   38.1500  -28.3500    0.0000 C   0  0
   39.4100  -29.0500    0.0000 C   0  0
   40.8100  -29.0500    0.0000 C   0  0
   42.0700  -28.3500    0.0000 C   0  0
   43.2600  -29.0500    0.0000 C   0  0
   44.6600  -29.0500    0.0000 C   0  0
   45.8500  -28.3500    0.0000 C   0  0
   47.1100  -29.0500    0.0000 C   0  0
   48.5100  -29.0500    0.0000 C   0  0
   49.7000  -28.3500    0.0000 C   0  0
   50.8900  -29.0500    0.0000 C   0  0
   52.1500  -28.3500    0.0000 C   0  0
   53.3400  -29.0500    0.0000 C   0  0
   54.5300  -28.3500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 53 52  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source_Id>
C16173

> <Synonyms>
(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11599

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   23.8700  -21.0000    0.0000 N   0  0
   23.3100  -23.3100    0.0000 C   0  0  2  0  0  0
   21.7000  -21.0000    0.0000 C   0  0
   23.8700  -19.7400    0.0000 C   0  0
   22.3300  -22.5400    0.0000 O   0  0
   22.9600  -24.5000    0.0000 C   0  0  1  0  0  0
   21.7000  -19.7400    0.0000 C   0  0
   20.5100  -21.7000    0.0000 N   0  0
   22.7500  -19.1100    0.0000 N   0  0
   21.2800  -23.3100    0.0000 C   0  0  1  0  0  0
   21.7000  -24.5000    0.0000 C   0  0  1  0  0  0
   23.7300  -25.4800    0.0000 O   0  0
   20.5100  -19.1100    0.0000 C   0  0
   19.3900  -21.0000    0.0000 C   0  0
   20.0200  -22.8900    0.0000 C   0  0
   21.0000  -25.4100    0.0000 O   0  0
   19.3900  -19.7400    0.0000 N   0  0
   20.5100  -17.8500    0.0000 N   0  0
   18.2700  -23.7300    0.0000 O   0  0
   19.6000  -25.3400    0.0000 P   0  0
   16.2400  -23.7300    0.0000 P   0  0
   19.7400  -24.2200    0.0000 O   0  0
   18.3400  -25.4100    0.0000 O   0  0
   19.6000  -26.6700    0.0000 O   0  0
   16.2400  -26.4600    0.0000 O   0  0
   16.2400  -22.4700    0.0000 O   0  0
   14.9800  -23.7300    0.0000 O   0  0
   16.2400  -29.1200    0.0000 P   0  0
   17.5700  -29.0500    0.0000 O   0  0
   16.2400  -30.5900    0.0000 O   0  0
   14.9800  -29.0500    0.0000 O   0  0
   18.6900  -28.4200    0.0000 C   0  0
   19.8100  -29.0500    0.0000 C   0  0
   20.9300  -28.4200    0.0000 C   0  0
   19.8100  -30.2400    0.0000 C   0  0
   19.8100  -27.7200    0.0000 C   0  0
   22.0500  -29.0500    0.0000 C   0  0
   20.9300  -27.1600    0.0000 O   0  0
   23.1000  -28.4200    0.0000 N   0  0
   22.0500  -30.3100    0.0000 O   0  0
   24.2200  -29.0500    0.0000 C   0  0
   25.4100  -28.4200    0.0000 C   0  0
   26.5300  -29.0500    0.0000 C   0  0
   27.6500  -28.4200    0.0000 N   0  0
   26.5300  -30.3100    0.0000 O   0  0
   28.7000  -29.0500    0.0000 C   0  0
   29.8200  -28.4200    0.0000 C   0  0
   30.9400  -29.0500    0.0000 S   0  0
   32.0600  -28.3500    0.0000 C   0  0
   31.9900  -27.0900    0.0000 O   0  0
   33.2500  -29.0500    0.0000 C   0  0
   34.4400  -28.3500    0.0000 C   0  0
   35.7000  -29.0500    0.0000 C   0  0
   36.8900  -28.3500    0.0000 C   0  0
   38.0800  -29.0500    0.0000 C   0  0
   39.3400  -28.3500    0.0000 C   0  0
   40.6000  -29.0500    0.0000 C   0  0
   41.7200  -28.3500    0.0000 C   0  0
   42.9100  -29.0500    0.0000 C   0  0
   44.1700  -28.3500    0.0000 C   0  0
   45.5700  -28.3500    0.0000 C   0  0
   46.7600  -29.0500    0.0000 C   0  0
   47.9500  -28.3500    0.0000 C   0  0
   49.3500  -28.3500    0.0000 C   0  0
   50.6100  -29.0500    0.0000 C   0  0
   51.8000  -28.3500    0.0000 C   0  0
   53.1300  -28.3500    0.0000 C   0  0
   54.3900  -29.0500    0.0000 C   0  0
   55.5800  -28.3500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source_Id>
C16179

> <Synonyms>
(11Z,14Z,17Z)-Icosatrienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(11Z,14Z,17Z)-Icosatrienoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11600

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.36053

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   22.6100  -21.0000    0.0000 N   0  0
   22.0500  -23.3100    0.0000 C   0  0  2  0  0  0
   20.4400  -21.0000    0.0000 C   0  0
   22.6100  -19.7400    0.0000 C   0  0
   21.0700  -22.5400    0.0000 O   0  0
   21.7000  -24.5000    0.0000 C   0  0  1  0  0  0
   20.4400  -19.7400    0.0000 C   0  0
   19.2500  -21.7000    0.0000 N   0  0
   21.4900  -19.1100    0.0000 N   0  0
   20.0200  -23.3100    0.0000 C   0  0  1  0  0  0
   20.4400  -24.5000    0.0000 C   0  0  1  0  0  0
   22.4700  -25.4800    0.0000 O   0  0
   19.2500  -19.1100    0.0000 C   0  0
   18.1300  -21.0000    0.0000 C   0  0
   18.7600  -22.8900    0.0000 C   0  0
   19.7400  -25.4100    0.0000 O   0  0
   18.1300  -19.7400    0.0000 N   0  0
   19.2500  -17.8500    0.0000 N   0  0
   17.0100  -23.7300    0.0000 O   0  0
   18.3400  -25.3400    0.0000 P   0  0
   14.9800  -23.7300    0.0000 P   0  0
   18.4800  -24.2200    0.0000 O   0  0
   17.0800  -25.4100    0.0000 O   0  0
   18.3400  -26.6700    0.0000 O   0  0
   14.9800  -26.4600    0.0000 O   0  0
   14.9800  -22.4700    0.0000 O   0  0
   13.7200  -23.7300    0.0000 O   0  0
   14.9800  -29.1200    0.0000 P   0  0
   16.3100  -29.0500    0.0000 O   0  0
   14.9800  -30.5900    0.0000 O   0  0
   13.7200  -29.0500    0.0000 O   0  0
   17.4300  -28.4200    0.0000 C   0  0
   18.5500  -29.0500    0.0000 C   0  0
   19.6700  -28.4200    0.0000 C   0  0
   18.5500  -30.2400    0.0000 C   0  0
   18.5500  -27.7200    0.0000 C   0  0
   20.7900  -29.0500    0.0000 C   0  0
   19.6700  -27.1600    0.0000 O   0  0
   21.8400  -28.4200    0.0000 N   0  0
   20.7900  -30.3100    0.0000 O   0  0
   22.9600  -29.0500    0.0000 C   0  0
   24.1500  -28.4200    0.0000 C   0  0
   25.2700  -29.0500    0.0000 C   0  0
   26.3900  -28.4200    0.0000 N   0  0
   25.2700  -30.3100    0.0000 O   0  0
   27.4400  -29.0500    0.0000 C   0  0
   28.5600  -28.4200    0.0000 C   0  0
   29.6800  -29.0500    0.0000 S   0  0
   30.8000  -28.3500    0.0000 C   0  0
   30.7300  -27.0900    0.0000 O   0  0
   31.9900  -29.0500    0.0000 C   0  0
   33.2500  -28.3500    0.0000 C   0  0
   34.5100  -29.0500    0.0000 C   0  0
   35.7000  -28.3500    0.0000 C   0  0
   36.8900  -29.0500    0.0000 C   0  0
   38.1500  -28.3500    0.0000 C   0  0
   39.4100  -29.0500    0.0000 C   0  0
   40.5300  -28.3500    0.0000 C   0  0
   41.7200  -29.0500    0.0000 C   0  0
   42.9800  -28.3500    0.0000 C   0  0
   44.3800  -28.3500    0.0000 C   0  0
   45.5700  -29.0500    0.0000 C   0  0
   46.7600  -28.3500    0.0000 C   0  0
   48.1600  -28.3500    0.0000 C   0  0
   49.4200  -29.0500    0.0000 C   0  0
   50.6800  -28.3500    0.0000 C   0  0
   51.8700  -29.0500    0.0000 C   0  0
   53.0600  -28.3500    0.0000 C   0  0
   54.3200  -29.0500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source_Id>
C16180

> <Synonyms>
(11Z,14Z)-Icosadienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(11Z,14Z)-Icosadienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11601

> <Molecular_Formula>
C41H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.37618

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   29.6615  -22.5460    0.0000 C   0  0  2  0  0  0
   29.6615  -23.9455    0.0000 C   0  0  2  0  0  0
   30.8773  -24.6489    0.0000 C   0  0  1  0  0  0
   32.0863  -23.9455    0.0000 C   0  0  2  0  0  0
   32.0863  -22.5460    0.0000 C   0  0  1  0  0  0
   30.8773  -21.8497    0.0000 C   0  0  1  0  0  0
   28.4486  -21.8490    0.0000 Cl  0  0
   30.8792  -26.0486    0.0000 Cl  0  0
   33.2997  -21.8506    0.0000 Cl  0  0
   30.8792  -20.4500    0.0000 O   0  0
   28.4486  -24.6496    0.0000 Cl  0  0
   33.2997  -24.6481    0.0000 Cl  0  0
  6  1  1  0
  1  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  5  9  1  1
  3  4  1  0
  6 10  1  6
  4  5  1  0
  2 11  1  6
  5  6  1  0
  4 12  1  6
M  END
> <Source_Id>
C16181

> <Synonyms>
beta-2,3,4,5,6-Pentachlorocyclohexanol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-2,3,4,5,6-Pentachlorocyclohexanol

> <Canonical_Smiles>
O[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl

> <MMDid>
11602

> <Molecular_Formula>
C6H7Cl5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.89395355

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   29.6800  -22.5400    0.0000 C   0  0  2  0  0  0
   29.6800  -23.9400    0.0000 C   0  0  2  0  0  0
   30.8700  -24.6400    0.0000 C   0  0  1  0  0  0
   32.0600  -23.9400    0.0000 C   0  0  2  0  0  0
   32.0600  -22.5400    0.0000 C   0  0  1  0  0  0
   30.8700  -21.8400    0.0000 C   0  0  1  0  0  0
   28.4200  -21.8400    0.0000 Cl  0  0
   30.8700  -26.0400    0.0000 O   0  0
   33.3200  -21.8400    0.0000 Cl  0  0
   30.8700  -20.4400    0.0000 O   0  0
   28.4200  -24.6400    0.0000 Cl  0  0
   33.3200  -24.6400    0.0000 Cl  0  0
  6  1  1  0
  1  7  1  1
  1  2  1  0
  3  8  1  1
  2  3  1  0
  5  9  1  1
  3  4  1  0
  6 10  1  6
  4  5  1  0
  2 11  1  6
  5  6  1  0
  4 12  1  6
M  END
> <Source_Id>
C16182

> <Synonyms>
beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol

> <Canonical_Smiles>
O[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](O)[C@H](Cl)[C@H]1Cl

> <MMDid>
11603

> <Molecular_Formula>
C6H8Cl4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.92784084

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   13.0900  -18.7600    0.0000 C   0  0
   14.2800  -19.4600    0.0000 C   0  0
   15.4700  -18.7600    0.0000 C   0  0
   16.8700  -18.7600    0.0000 C   0  0
   18.0600  -19.4600    0.0000 C   0  0
   19.2500  -18.7600    0.0000 C   0  0
   20.6500  -18.7600    0.0000 C   0  0
   21.9100  -19.4600    0.0000 C   0  0
   23.1000  -18.7600    0.0000 C   0  0
   24.5000  -18.7600    0.0000 C   0  0
   25.7600  -19.4600    0.0000 C   0  0
   26.9500  -18.7600    0.0000 C   0  0
   28.3500  -18.7600    0.0000 C   0  0
   29.6100  -19.4600    0.0000 C   0  0
   30.8000  -18.7600    0.0000 C   0  0
   32.2000  -18.7600    0.0000 C   0  0
   33.4600  -19.4600    0.0000 C   0  0
   34.6500  -18.7600    0.0000 C   0  0
   35.8400  -19.4600    0.0000 C   0  0
   37.0300  -18.7600    0.0000 C   0  0
   38.2900  -19.4600    0.0000 O   0  0
   39.4800  -18.7600    0.0000 C   0  0
   40.6700  -19.4600    0.0000 C   0  0
   37.0300  -17.3600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
M  END
> <Source_Id>
C16184

> <Synonyms>
(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester
 EPA ethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester

> <Canonical_Smiles>
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
11604

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   11.7600  -19.4600    0.0000 C   0  0
   12.9500  -18.7600    0.0000 C   0  0
   14.1400  -19.4600    0.0000 C   0  0
   15.5400  -19.4600    0.0000 C   0  0
   16.7300  -18.7600    0.0000 C   0  0
   17.9900  -19.4600    0.0000 C   0  0
   19.3900  -19.4600    0.0000 C   0  0
   20.5800  -18.7600    0.0000 C   0  0
   21.8400  -19.4600    0.0000 C   0  0
   23.1700  -19.4600    0.0000 C   0  0
   24.3600  -18.7600    0.0000 C   0  0
   25.6200  -19.4600    0.0000 C   0  0
   27.0200  -19.4600    0.0000 C   0  0
   28.2100  -18.7600    0.0000 C   0  0
   29.4700  -19.4600    0.0000 C   0  0
   30.8700  -19.4600    0.0000 C   0  0
   32.0600  -18.7600    0.0000 C   0  0
   33.3200  -19.4600    0.0000 C   0  0
   34.7200  -19.4600    0.0000 C   0  0
   35.9800  -18.7600    0.0000 C   0  0
   37.1700  -19.4600    0.0000 C   0  0
   38.3600  -18.7600    0.0000 C   0  0
   39.5500  -19.4600    0.0000 O   0  0
   40.8100  -18.7600    0.0000 C   0  0
   42.0000  -19.4600    0.0000 C   0  0
   38.3600  -17.3600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  2  0
M  END
> <Source_Id>
C16185

> <Synonyms>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester
 DHA ethyl ester

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester

> <Canonical_Smiles>
CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
11605

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   34.2631  -24.0976    0.0000 C   0  0  2  0  0  0
   34.7112  -25.4188    0.0000 C   0  0
   35.3980  -23.2826    0.0000 O   0  0
   36.1140  -25.4188    0.0000 C   0  0
   36.5331  -24.1150    0.0000 C   0  0
   36.9463  -26.5481    0.0000 O   0  0
   37.5168  -23.1197    0.0000 O   0  0
   33.0554  -23.4004    0.0000 C   0  0
   31.8476  -24.0976    0.0000 C   0  0
   33.8953  -26.5574    0.0000 O   0  0
   33.0551  -21.9891    0.0000 O   0  0
   30.6140  -23.3855    0.0000 O   0  0
   29.2140  -23.3855    0.0000 P   0  0
   29.2140  -21.9855    0.0000 O   0  0
   27.8140  -23.3855    0.0000 O   0  0
   29.2140  -24.7855    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  4  5  1  0
  1  8  1  1
  8  9  1  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source_Id>
C16186

> <Synonyms>
L-Ascorbate 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Ascorbate 6-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)[C@H]1OC(=O)C(=C1O)O

> <MMDid>
11606

> <Molecular_Formula>
C6H9O9P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.998422

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   17.2900  -21.9800    0.0000 C   0  0
   17.2900  -23.3800    0.0000 C   0  0
   18.5024  -24.0800    0.0000 C   0  0
   19.7149  -23.3800    0.0000 C   0  0
   19.7149  -21.9800    0.0000 C   0  0
   18.5024  -21.2800    0.0000 C   0  0
   20.9273  -24.0800    0.0000 C   0  0
   22.1397  -23.3800    0.0000 C   0  0  1  0  0  0
   22.1397  -21.9800    0.0000 C   0  0
   20.9273  -21.2800    0.0000 O   0  0
   23.3373  -24.0715    0.0000 C   0  0
   23.3373  -25.4797    0.0000 C   0  0
   24.5498  -26.1797    0.0000 C   0  0
   25.7622  -25.4797    0.0000 C   0  0
   25.7622  -24.0715    0.0000 C   0  0
   24.5497  -23.3715    0.0000 C   0  0
   22.1045  -26.1918    0.0000 O   0  0
   26.9731  -26.1788    0.0000 O   0  0
   20.9273  -25.4800    0.0000 O   0  0
   16.0776  -21.2800    0.0000 O   0  0
   28.1676  -25.4890    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
  7 19  1  0
  1 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C16187

> <Synonyms>
7,2'-Dihydroxy-4'-methoxy-isoflavanol
 DMI

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,2'-Dihydroxy-4'-methoxy-isoflavanol

> <Canonical_Smiles>
COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1

> <MMDid>
11607

> <Molecular_Formula>
C16H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.099775

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
   17.7100  -24.4300    0.0000 C   0  0
   17.7100  -25.8300    0.0000 C   0  0
   18.9224  -26.5300    0.0000 C   0  0
   20.1349  -25.8300    0.0000 C   0  0
   20.1349  -24.4300    0.0000 C   0  0
   18.9224  -23.7300    0.0000 C   0  0
   21.3473  -26.5300    0.0000 C   0  0
   22.5597  -25.8300    0.0000 C   0  0
   22.5597  -24.4300    0.0000 C   0  0
   21.3473  -23.7300    0.0000 O   0  0
   23.7573  -26.5215    0.0000 C   0  0
   23.7573  -27.9297    0.0000 C   0  0
   24.9698  -28.6297    0.0000 C   0  0
   26.1822  -27.9297    0.0000 C   0  0
   26.1822  -26.5215    0.0000 C   0  0
   24.9697  -25.8215    0.0000 C   0  0
   24.9698  -30.0299    0.0000 O   0  0
   26.1974  -30.7387    0.0000 C   0  0
   27.3931  -28.6288    0.0000 O   0  0
   28.5876  -27.9390    0.0000 C   0  0
   24.9698  -24.4301    0.0000 O   0  0
   23.7726  -23.7388    0.0000 C   0  0
   21.3473  -27.9300    0.0000 O   0  0
   16.4976  -23.7300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
  7 23  2  0
  1 24  1  0
M  END
> <Source_Id>
C16188

> <Synonyms>
7-Hydroxy-2',4',5'-trimethoxyisoflavone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Hydroxy-2',4',5'-trimethoxyisoflavone

> <Canonical_Smiles>
COc1cc(OC)c(cc1OC)C2=COc3cc(O)ccc3C2=O

> <MMDid>
11608

> <Molecular_Formula>
C18H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09469

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
   28.3500  -32.5500    0.0000 C   0  0
   28.3500  -33.9500    0.0000 C   0  0
   29.6100  -34.6500    0.0000 C   0  0
   30.8000  -33.9500    0.0000 C   0  0
   30.8000  -32.5500    0.0000 C   0  0
   29.6100  -31.8500    0.0000 C   0  0
   31.9900  -34.6500    0.0000 C   0  0
   33.2500  -33.9500    0.0000 C   0  0
   33.2500  -32.5500    0.0000 C   0  0
   31.9900  -31.8500    0.0000 O   0  0
   34.4400  -34.6500    0.0000 C   0  0
   34.4400  -36.0500    0.0000 C   0  0
   35.6300  -36.7500    0.0000 C   0  0
   36.8200  -36.0500    0.0000 C   0  0
   36.8200  -34.6500    0.0000 C   0  0
   35.6300  -33.9500    0.0000 C   0  0
   35.6300  -38.1500    0.0000 O   0  0
   36.8900  -38.9200    0.0000 C   0  0
   38.0800  -36.7500    0.0000 O   0  0
   39.2700  -36.0500    0.0000 C   0  0
   35.6300  -32.5500    0.0000 O   0  0
   34.4400  -31.8500    0.0000 C   0  0
   31.9900  -36.0500    0.0000 O   0  0
   27.1600  -31.8500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
  7 23  2  0
  1 24  1  0
  9 22  1  0
M  END
> <Source_Id>
C16189

> <Synonyms>
9-Demethylmunduserone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-Demethylmunduserone

> <Canonical_Smiles>
COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC

> <MMDid>
11609

> <Molecular_Formula>
C18H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09469

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
   28.3500  -32.5500    0.0000 C   0  0
   28.3500  -33.9500    0.0000 C   0  0
   29.6100  -34.6500    0.0000 C   0  0
   30.8000  -33.9500    0.0000 C   0  0
   30.8000  -32.5500    0.0000 C   0  0
   29.6100  -31.8500    0.0000 C   0  0
   31.9900  -34.6500    0.0000 C   0  0
   33.2500  -33.9500    0.0000 C   0  0
   33.2500  -32.5500    0.0000 C   0  0
   31.9900  -31.8500    0.0000 O   0  0
   34.4400  -34.6500    0.0000 C   0  0
   34.4400  -36.0500    0.0000 C   0  0
   35.6300  -36.7500    0.0000 C   0  0
   36.8200  -36.0500    0.0000 C   0  0
   36.8200  -34.6500    0.0000 C   0  0
   35.6300  -33.9500    0.0000 C   0  0
   38.0800  -36.7500    0.0000 O   0  0
   39.2700  -36.0500    0.0000 C   0  0
   31.9900  -36.0500    0.0000 O   0  0
   27.1600  -31.8500    0.0000 O   0  0
   34.4566  -31.8400    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
  7 19  2  0
  1 20  1  0
  9 21  1  0
M  END
> <Source_Id>
C16190
CPD-3502

> <Synonyms>
2,7-Dihydroxy-4'-methoxyisoflavanone
2,7-dihydroxy-4'-methoxyisoflavanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,7-Dihydroxy-4'-methoxyisoflavanone

> <Canonical_Smiles>
COc1ccc(cc1)C2C(O)Oc3cc(O)ccc3C2=O

> <MMDid>
11610

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
   28.9416  -35.0785    0.0000 C   0  0
   28.9416  -36.4733    0.0000 C   0  0
   30.1969  -37.1706    0.0000 C   0  0
   31.3824  -36.4733    0.0000 C   0  0
   31.3824  -35.0785    0.0000 C   0  0
   30.1969  -34.3811    0.0000 C   0  0
   32.5680  -37.1706    0.0000 C   0  0
   33.8232  -36.4733    0.0000 C   0  0
   33.8232  -35.0785    0.0000 C   0  0
   32.5680  -34.3811    0.0000 O   0  0
   32.5680  -38.5654    0.0000 O   0  0
   27.7561  -34.3811    0.0000 O   0  0
   35.0186  -37.1766    0.0000 C   0  0
   35.0070  -38.5700    0.0000 C   0  0
   36.2135  -39.2801    0.0000 C   0  0
   37.4317  -38.5902    0.0000 C   0  0
   37.4434  -37.1969    0.0000 C   0  0
   36.2368  -36.4868    0.0000 C   0  0
   38.6428  -39.3030    0.0000 O   0  0
   26.5685  -35.0541    0.0000 C   0  0  2  0  0  0
   25.3921  -34.3622    0.0000 O   0  0
   24.1741  -35.0524    0.0000 C   0  0  1  0  0  0
   24.1628  -36.4523    0.0000 C   0  0  2  0  0  0
   25.3391  -37.1442    0.0000 C   0  0  1  0  0  0
   26.6272  -36.4541    0.0000 C   0  0  1  0  0  0
   27.8292  -37.1402    0.0000 O   0  0
   22.9274  -37.1522    0.0000 O   0  0
   25.3108  -38.5697    0.0000 O   0  0
   22.9575  -34.3366    0.0000 C   0  0
   21.7270  -35.0332    0.0000 O   0  0
   20.4858  -34.3030    0.0000 C   0  0
   19.2874  -34.9821    0.0000 C   0  0
   20.4971  -32.9001    0.0000 O   0  0
   18.1127  -34.2912    0.0000 C   0  0
   16.9041  -34.9762    0.0000 O   0  0
   18.1239  -32.9000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  7 11  2  0
  1 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 20 12  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 25 26  1  6
 23 27  1  6
 24 28  1  1
 22 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Source_Id>
C16191

> <Synonyms>
Malonyldaidzin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonyldaidzin

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@H]1O

> <MMDid>
11611

> <Molecular_Formula>
C24H22O12

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.11113

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
   22.5400  -36.0500    0.0000 C   0  0
   22.5400  -37.4500    0.0000 C   0  0
   23.7524  -38.1500    0.0000 C   0  0
   24.9649  -37.4500    0.0000 C   0  0
   24.9649  -36.0500    0.0000 C   0  0
   23.7524  -35.3500    0.0000 C   0  0
   26.1773  -38.1500    0.0000 C   0  0
   27.3897  -37.4500    0.0000 C   0  0
   27.3897  -36.0500    0.0000 C   0  0
   28.5873  -38.1415    0.0000 C   0  0
   28.5873  -39.5497    0.0000 C   0  0
   29.7998  -40.2497    0.0000 C   0  0
   31.0122  -39.5497    0.0000 C   0  0
   31.0122  -38.1415    0.0000 C   0  0
   29.7997  -37.4415    0.0000 C   0  0
   32.2231  -40.2488    0.0000 O   0  0
   26.1773  -39.5500    0.0000 O   0  0
   23.7524  -39.5498    0.0000 O   0  0
   21.3276  -35.3500    0.0000 O   0  0
   20.1321  -36.0404    0.0000 C   0  0  2  0  0  0
   18.9447  -35.3549    0.0000 O   0  0
   17.7323  -36.0550    0.0000 C   0  0  1  0  0  0
   17.7324  -37.4550    0.0000 C   0  0  2  0  0  0
   18.9197  -38.1404    0.0000 C   0  0  1  0  0  0
   20.1321  -37.4404    0.0000 C   0  0  1  0  0  0
   16.5010  -35.3440    0.0000 C   0  0
   18.9199  -39.5499    0.0000 O   0  0
   16.5055  -38.1636    0.0000 O   0  0
   21.3696  -38.1549    0.0000 O   0  0
   15.3003  -36.0373    0.0000 O   0  0
   26.1960  -35.3390    0.0000 O   0  0
   14.1156  -35.3533    0.0000 C   0  0
   12.9230  -36.0421    0.0000 C   0  0
   11.7343  -35.3557    0.0000 C   0  0
   10.5437  -36.0433    0.0000 O   0  0
   14.1155  -33.9502    0.0000 O   0  0
   11.7341  -33.9502    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
  7 17  2  0
  3 18  1  0
  1 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 22 26  1  1
 24 27  1  1
 23 28  1  6
 25 29  1  6
 26 30  1  0
  5 31  1  0
 31  9  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
 34 37  2  0
M  END
> <Source_Id>
C16192

> <Synonyms>
Malonylgenistin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonylgenistin

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@H]1O

> <MMDid>
11612

> <Molecular_Formula>
C24H22O13

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.106045

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   19.1800  -13.6500    0.0000 C   0  0
   19.1800  -15.0500    0.0000 C   0  0
   20.3924  -15.7500    0.0000 C   0  0
   21.6049  -15.0500    0.0000 C   0  0
   21.6049  -13.6500    0.0000 C   0  0
   20.3924  -12.9500    0.0000 C   0  0
   22.8173  -15.7500    0.0000 C   0  0
   24.0297  -15.0500    0.0000 C   0  0
   24.0297  -13.6500    0.0000 C   0  0
   22.8173  -12.9500    0.0000 C   0  0
   17.9676  -15.7500    0.0000 S   0  0
   22.8173  -11.5500    0.0000 S   0  0
   17.1176  -14.5501    0.0000 O   0  0
   18.8875  -16.9499    0.0000 O   0  0
   24.2173  -11.5500    0.0000 O   0  0
   21.4173  -11.5500    0.0000 O   0  0
   16.6852  -16.3800    0.0000 O   0  0
   22.8173  -10.1500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2 11  1  0
 10 12  1  0
 11 13  2  0
 11 14  2  0
 12 15  2  0
 12 16  2  0
 11 17  1  0
 12 18  1  0
M  END
> <Source_Id>
C16193

> <Synonyms>
1,6-Naphthalenedisulfonic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-Naphthalenedisulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)c1ccc2c(cccc2c1)S(=O)(=O)O

> <MMDid>
11613

> <Molecular_Formula>
C10H8O6S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.976232

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   31.6400  -26.3200    0.0000 C   0  0
   31.6400  -27.7200    0.0000 C   0  0
   32.8300  -28.4200    0.0000 C   0  0
   34.0200  -27.7200    0.0000 C   0  0
   34.0200  -26.3200    0.0000 C   0  0
   32.8300  -25.6900    0.0000 C   0  0
   35.2100  -28.4200    0.0000 C   0  0
   36.4700  -27.7200    0.0000 C   0  0
   36.4700  -26.3200    0.0000 C   0  0
   35.2100  -25.6900    0.0000 C   0  0
   30.4500  -28.4200    0.0000 S   0  0
   29.6100  -27.2300    0.0000 O   0  0
   31.3600  -29.6100    0.0000 O   0  0
   29.1200  -29.0500    0.0000 O   0  0
   37.6600  -25.6200    0.0000 S   0  0
   36.9600  -24.4300    0.0000 O   0  0
   38.3600  -26.8100    0.0000 O   0  0
   38.9200  -24.9200    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
M  END
> <Source_Id>
C16194
DB04640

> <Synonyms>
2,6-Naphthalenedisulfonic acid
Naphthalene-2,6-disulfonic acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2,6-Naphthalenedisulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)c1ccc2cc(ccc2c1)S(=O)(=O)O

> <MMDid>
11614

> <Molecular_Formula>
C10H8O6S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.976232

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   19.2500  -27.4400    0.0000 C   0  0
   19.2500  -28.8400    0.0000 C   0  0
   20.4624  -29.5400    0.0000 C   0  0
   21.6749  -28.8400    0.0000 C   0  0
   21.6749  -27.4400    0.0000 C   0  0
   20.4624  -26.7400    0.0000 C   0  0
   22.8873  -29.5400    0.0000 C   0  0
   24.0997  -28.8400    0.0000 C   0  0
   24.0997  -27.4400    0.0000 C   0  0
   22.8873  -26.7400    0.0000 O   0  0
   25.2973  -29.5315    0.0000 C   0  0
   25.2973  -30.9397    0.0000 C   0  0
   26.5098  -31.6397    0.0000 C   0  0
   27.7222  -30.9397    0.0000 C   0  0
   27.7222  -29.5315    0.0000 C   0  0
   26.5097  -28.8315    0.0000 C   0  0
   18.0376  -29.5400    0.0000 O   0  0
   18.0376  -30.9400    0.0000 C   0  0
   18.0376  -26.7400    0.0000 O   0  0
   16.8421  -27.4304    0.0000 C   0  0  2  0  0  0
   15.6547  -26.7449    0.0000 O   0  0
   14.4423  -27.4450    0.0000 C   0  0  1  0  0  0
   14.4424  -28.8450    0.0000 C   0  0  2  0  0  0
   15.6297  -29.5304    0.0000 C   0  0  1  0  0  0
   16.8421  -28.8304    0.0000 C   0  0  1  0  0  0
   16.8421  -30.2304    0.0000 O   0  0
   15.6299  -30.9399    0.0000 O   0  0
   13.2155  -29.5536    0.0000 O   0  0
   13.2110  -26.7340    0.0000 C   0  0
   22.8873  -30.9400    0.0000 O   0  0
   28.9331  -31.6388    0.0000 O   0  0
   12.0103  -27.4273    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  2 17  1  0
 17 18  1  0
  1 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 25 26  1  6
 24 27  1  1
 23 28  1  6
 22 29  1  1
  7 30  2  0
 14 31  1  0
 29 32  1  0
M  END
> <Source_Id>
C16195

> <Synonyms>
Glycitin
 Glycitein 7-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Glycitin

> <Canonical_Smiles>
COc1cc2C(=O)C(=COc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4

> <MMDid>
11615

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
   32.8190  -27.1225    0.0000 C   0  0
   32.8190  -28.5115    0.0000 C   0  0
   34.0218  -29.2060    0.0000 C   0  0
   35.2248  -28.5115    0.0000 C   0  0
   35.2248  -27.1225    0.0000 C   0  0
   34.0218  -26.4280    0.0000 C   0  0
   36.4276  -29.2060    0.0000 C   0  0
   37.6305  -28.5115    0.0000 C   0  0
   37.6305  -27.1225    0.0000 C   0  0
   36.4276  -26.4280    0.0000 C   0  0
   31.6161  -29.2060    0.0000 S   0  0
   36.4276  -25.0391    0.0000 O   0  0
   30.7728  -28.0155    0.0000 O   0  0
   32.5288  -30.3964    0.0000 O   0  0
   30.3438  -29.8310    0.0000 O   0  0
   38.8793  -26.4020    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  2 11  1  0
 10 12  1  0
 11 13  2  0
 11 14  2  0
 11 15  1  0
  9 16  1  0
M  END
> <Source_Id>
C16196

> <Synonyms>
1,2-Dihydroxynaphthalene-6-sulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydroxynaphthalene-6-sulfonate

> <Canonical_Smiles>
Oc1ccc2cc(ccc2c1O)S(=O)(=O)O

> <MMDid>
11616

> <Molecular_Formula>
C10H8O5S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.009246

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
   34.3000  -34.3000    0.0000 C   0  0
   34.3000  -35.7000    0.0000 C   0  0
   35.5600  -36.4000    0.0000 C   0  0
   36.7500  -35.7000    0.0000 C   0  0
   36.7500  -34.3000    0.0000 C   0  0
   35.5600  -33.6000    0.0000 C   0  0
   37.9400  -36.4000    0.0000 C   0  0
   39.2000  -35.7000    0.0000 C   0  0
   39.2000  -34.3000    0.0000 C   0  0
   37.9400  -33.6000    0.0000 O   0  0
   40.3900  -36.4000    0.0000 C   0  0
   40.3900  -37.8000    0.0000 C   0  0
   41.5800  -38.5000    0.0000 C   0  0
   42.7700  -37.8000    0.0000 C   0  0
   42.7700  -36.4000    0.0000 C   0  0
   41.5800  -35.7000    0.0000 C   0  0
   33.1100  -36.4000    0.0000 O   0  0
   33.1100  -37.8000    0.0000 C   0  0
   33.1100  -33.6000    0.0000 O   0  0
   31.9200  -34.3000    0.0000 C   0  0  2  0  0  0
   30.7300  -33.6000    0.0000 O   0  0
   29.5400  -34.3000    0.0000 C   0  0  1  0  0  0
   29.5400  -35.7000    0.0000 C   0  0  2  0  0  0
   30.6600  -36.4000    0.0000 C   0  0  1  0  0  0
   31.9200  -35.7000    0.0000 C   0  0  1  0  0  0
   31.9200  -37.1000    0.0000 O   0  0
   30.6600  -37.8000    0.0000 O   0  0
   28.2800  -36.4700    0.0000 O   0  0
   28.2800  -33.6000    0.0000 C   0  0
   37.9400  -37.8000    0.0000 O   0  0
   44.0300  -38.5000    0.0000 O   0  0
   27.0900  -34.3000    0.0000 O   0  0
   25.9000  -33.6000    0.0000 C   0  0
   24.7100  -34.3000    0.0000 C   0  0
   25.9000  -32.2000    0.0000 O   0  0
   23.5200  -33.6000    0.0000 C   0  0
   22.3300  -34.3000    0.0000 O   0  0
   23.5200  -32.2000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  2 17  1  0
 17 18  1  0
  1 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 25 26  1  6
 24 27  1  1
 23 28  1  6
 22 29  1  1
  7 30  2  0
 14 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <Source_Id>
C16197

> <Synonyms>
Malonylglycitin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonylglycitin

> <Canonical_Smiles>
COc1cc2C(=O)C(=COc2cc1O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4

> <MMDid>
11617

> <Molecular_Formula>
C25H24O13

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.121695

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
   31.6144  -26.2987    0.0000 C   0  0
   31.6144  -27.6975    0.0000 C   0  0
   32.8034  -28.3970    0.0000 C   0  0
   33.9924  -27.6975    0.0000 C   0  0
   33.9924  -26.2987    0.0000 C   0  0
   32.8034  -25.6692    0.0000 C   0  0
   35.1815  -28.3970    0.0000 C   0  0
   36.4404  -27.6975    0.0000 C   0  0
   36.4404  -26.2987    0.0000 C   0  0
   35.1815  -25.6692    0.0000 O   0  0
   30.4253  -28.3970    0.0000 S   0  0
   29.5860  -27.2079    0.0000 O   0  0
   31.3346  -29.5860    0.0000 O   0  0
   29.0964  -29.0265    0.0000 O   0  0
   37.6529  -25.5987    0.0000 C   0  0
   38.8799  -26.3069    0.0000 O   0  0
   37.6529  -24.2200    0.0000 O   0  0
   37.4304  -27.2886    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  2  0
M  END
> <Source_Id>
C16198

> <Synonyms>
(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate

> <Canonical_Smiles>
OC(=O)C(=O)\C=C/c1cc(ccc1O)S(=O)(=O)O

> <MMDid>
11618

> <Molecular_Formula>
C10H8O7S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.999076

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   32.8300  -25.6200    0.0000 C   0  0
   32.8300  -27.0200    0.0000 C   0  0
   34.0200  -27.7200    0.0000 C   0  0
   35.2100  -27.0200    0.0000 C   0  0
   35.2100  -25.6200    0.0000 C   0  0
   34.0200  -24.9900    0.0000 C   0  0
   36.4000  -27.7200    0.0000 C   0  0
   37.6600  -27.0200    0.0000 O   0  0
   36.4000  -24.9900    0.0000 O   0  0
   31.6400  -27.7200    0.0000 S   0  0
   30.8700  -26.5300    0.0000 O   0  0
   32.5500  -28.9100    0.0000 O   0  0
   30.3800  -28.3500    0.0000 O   0  0
   36.4000  -29.1200    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  5  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
M  END
> <Source_Id>
C16199

> <Synonyms>
5-Sulfosalicylate
 Sulfosalicylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Sulfosalicylate

> <Canonical_Smiles>
OC(=O)c1cc(ccc1O)S(=O)(=O)O

> <MMDid>
11619

> <Molecular_Formula>
C7H6O6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.988511

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   27.5100  -18.9700    0.0000 C   0  0
   27.5100  -20.3700    0.0000 C   0  0
   28.7224  -21.0700    0.0000 C   0  0
   29.9349  -20.3700    0.0000 C   0  0
   29.9349  -18.9700    0.0000 C   0  0
   28.7224  -18.2700    0.0000 C   0  0
   28.7224  -16.8702    0.0000 B   0  0
   27.4932  -16.1603    0.0000 O   0  0
   29.9180  -16.1798    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C16200
DB01795

> <Synonyms>
Phenylboronic acid
 Benzeneboronic acid
Phenyl Boronic Acid

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Phenylboronic acid

> <Canonical_Smiles>
OB(O)c1ccccc1

> <MMDid>
11620

> <Molecular_Formula>
C6H7BO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.057542

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   22.1200  -18.8300    0.0000 C   0  0
   22.1200  -20.2300    0.0000 C   0  0
   23.3324  -20.9300    0.0000 C   0  0
   24.5449  -20.2300    0.0000 C   0  0
   24.5449  -18.8300    0.0000 C   0  0
   23.3324  -18.1300    0.0000 C   0  0
   25.7573  -20.9300    0.0000 C   0  0
   26.9697  -20.2300    0.0000 C   0  0
   26.9697  -18.8300    0.0000 C   0  0
   25.7573  -18.1300    0.0000 C   0  0
   25.7573  -16.7300    0.0000 S   0  0
   27.1573  -16.7300    0.0000 O   0  0
   24.3573  -16.7300    0.0000 O   0  0
   25.7573  -15.3300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  END
> <Source_Id>
C16201

> <Synonyms>
1-Naphthalenesulfonic acid
 Naphthalene-1-sulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Naphthalenesulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)c1cccc2ccccc12

> <MMDid>
11621

> <Molecular_Formula>
C10H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.019416

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   23.3800  -21.4900    0.0000 C   0  0
   23.3800  -22.8900    0.0000 C   0  0
   24.5700  -23.5900    0.0000 C   0  0
   25.8300  -22.8900    0.0000 C   0  0
   25.8300  -21.4900    0.0000 C   0  0
   24.5700  -20.7900    0.0000 C   0  0
   27.0200  -23.5900    0.0000 C   0  0
   28.2100  -22.8900    0.0000 C   0  0
   28.2100  -21.4900    0.0000 C   0  0
   27.0200  -20.7900    0.0000 C   0  0
   29.4000  -20.7900    0.0000 S   0  0
   28.7000  -19.6000    0.0000 O   0  0
   30.1000  -21.9800    0.0000 O   0  0
   30.6600  -20.0900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  END
> <Source_Id>
C16202

> <Synonyms>
2-Naphthalenesulfonic acid
 Naphthalene-2-sulfonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Naphthalenesulfonic acid

> <Canonical_Smiles>
OS(=O)(=O)c1ccc2ccccc2c1

> <MMDid>
11622

> <Molecular_Formula>
C10H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.019416

$$$$

  SciTegic01210910592D

 16 18  0  0  1  0            999 V2000
   23.4002  -20.1566    0.0000 C   0  0
   23.4002  -21.5585    0.0000 C   0  0
   24.6173  -22.2594    0.0000 C   0  0
   24.6173  -19.4556    0.0000 C   0  0
   25.8271  -20.1566    0.0000 C   0  0
   25.8212  -21.5585    0.0000 C   0  0
   27.0323  -22.2646    0.0000 C   0  0
   27.0444  -19.4609    0.0000 C   0  0
   28.2555  -20.1669    0.0000 C   0  0
   28.3127  -21.5653    0.0000 C   0  0
   29.4474  -22.2752    0.0000 C   0  0
   30.6646  -21.5872    0.0000 C   0  0
   30.6773  -20.1888    0.0000 C   0  0  1  0  0  0
   29.4727  -19.4789    0.0000 C   0  0  2  0  0  0
   29.4855  -18.0601    0.0000 O   0  0
   31.8948  -19.5003    0.0000 O   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
 14 15  1  1
 13 16  1  1
M  END
> <Source_Id>
C16203

> <Synonyms>
Anthracene cis-1,2-dihydrodiol
 cis-1,2-Anthracenediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthracene cis-1,2-dihydrodiol

> <Canonical_Smiles>
O[C@H]1C=Cc2cc3ccccc3cc2[C@H]1O

> <MMDid>
11623

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
   22.8239  -20.8426    0.0000 C   0  0
   22.8239  -22.2435    0.0000 C   0  0
   24.0402  -22.9439    0.0000 C   0  0
   24.0402  -20.1421    0.0000 C   0  0
   25.2492  -20.8426    0.0000 C   0  0
   25.2433  -22.2435    0.0000 C   0  0
   26.4535  -22.9491    0.0000 C   0  0
   26.4656  -20.1474    0.0000 C   0  0
   27.7459  -20.8529    0.0000 C   0  0
   27.7330  -22.2503    0.0000 C   0  0
   28.8669  -22.9597    0.0000 C   0  0
   30.0833  -22.2722    0.0000 C   0  0
   30.0960  -20.8748    0.0000 C   0  0
   28.8922  -20.1654    0.0000 C   0  0
   28.9050  -18.7476    0.0000 O   0  0
   31.3126  -20.1868    0.0000 O   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
 14 15  1  0
 13 16  1  0
M  END
> <Source_Id>
C16204

> <Synonyms>
1,2-Anthracenediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Anthracenediol

> <Canonical_Smiles>
Oc1ccc2cc3ccccc3cc2c1O

> <MMDid>
11624

> <Molecular_Formula>
C14H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.06808

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
   12.8800  -14.0700    0.0000 C   0  0
   12.8800  -15.4700    0.0000 C   0  0
   14.0924  -16.1700    0.0000 C   0  0
   15.3049  -15.4700    0.0000 C   0  0
   15.3049  -14.0700    0.0000 C   0  0
   14.0924  -13.3700    0.0000 C   0  0
   16.5173  -16.1700    0.0000 C   0  0
   17.7297  -15.4700    0.0000 C   0  0
   17.7297  -14.0700    0.0000 C   0  0
   16.5173  -13.3700    0.0000 C   0  0
   18.9422  -16.1700    0.0000 C   0  0
   20.1546  -15.4700    0.0000 C   0  0
   20.1546  -14.0700    0.0000 C   0  0
   18.9422  -13.3700    0.0000 C   0  0
   16.5173  -11.9700    0.0000 O   0  0
   16.5173  -17.5700    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  1  0
  7 16  1  0
M  END
> <Source_Id>
C16205

> <Synonyms>
Anthracene-9,10-dihydrodiol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Anthracene-9,10-dihydrodiol

> <Canonical_Smiles>
OC1C2C=CC=CC2C(O)c3ccccc13

> <MMDid>
11625

> <Molecular_Formula>
C14H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.09938

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
   23.3800  -20.1600    0.0000 C   0  0
   23.3800  -21.5600    0.0000 C   0  0
   24.5924  -22.2600    0.0000 C   0  0
   25.8049  -21.5600    0.0000 C   0  0
   25.8049  -20.1600    0.0000 C   0  0
   24.5924  -19.4600    0.0000 C   0  0
   27.0173  -22.2600    0.0000 C   0  0
   28.2297  -21.5600    0.0000 C   0  0
   28.2297  -20.1600    0.0000 C   0  0
   27.0173  -19.4600    0.0000 C   0  0
   29.4422  -22.2600    0.0000 C   0  0
   30.6546  -21.5600    0.0000 C   0  0
   30.6546  -20.1600    0.0000 C   0  0
   29.4422  -19.4600    0.0000 C   0  0
   27.0173  -18.0600    0.0000 O   0  0
   27.0173  -23.6600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  1  0
  7 16  1  0
M  END
> <Source_Id>
C16206

> <Synonyms>
9,10-Dihydroxyanthracene
 9,10-Anthracenediol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-Dihydroxyanthracene

> <Canonical_Smiles>
Oc1c2ccccc2c(O)c3ccccc13

> <MMDid>
11626

> <Molecular_Formula>
C14H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.06808

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
   23.3800  -20.1600    0.0000 C   0  0
   23.3800  -21.5600    0.0000 C   0  0
   24.5924  -22.2600    0.0000 C   0  0
   25.8049  -21.5600    0.0000 C   0  0
   25.8049  -20.1600    0.0000 C   0  0
   24.5924  -19.4600    0.0000 C   0  0
   27.0173  -22.2600    0.0000 C   0  0
   28.2297  -21.5600    0.0000 C   0  0
   28.2297  -20.1600    0.0000 C   0  0
   27.0173  -19.4600    0.0000 C   0  0
   29.4422  -22.2600    0.0000 C   0  0
   30.6546  -21.5600    0.0000 C   0  0
   30.6546  -20.1600    0.0000 C   0  0
   29.4422  -19.4600    0.0000 C   0  0
   27.0173  -18.0600    0.0000 O   0  0
   27.0173  -23.6600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 10 15  2  0
  7 16  2  0
M  END
> <Source_Id>
C16207

> <Synonyms>
9,10-Anthraquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-Anthraquinone

> <Canonical_Smiles>
O=C1c2ccccc2C(=O)c3ccccc13

> <MMDid>
11627

> <Molecular_Formula>
C14H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.05243

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
   23.4002  -20.1566    0.0000 C   0  0
   23.4002  -21.5585    0.0000 C   0  0
   24.6173  -22.2594    0.0000 C   0  0
   24.6173  -19.4556    0.0000 C   0  0
   25.8271  -20.1566    0.0000 C   0  0
   25.8212  -21.5585    0.0000 C   0  0
   27.0323  -22.2646    0.0000 C   0  0
   27.0444  -19.4609    0.0000 C   0  0
   28.2555  -20.1669    0.0000 C   0  0
   28.3127  -21.5653    0.0000 C   0  0
   29.4474  -22.2752    0.0000 C   0  0
   30.6646  -21.5872    0.0000 C   0  0
   30.6773  -20.1888    0.0000 C   0  0
   29.4727  -19.4789    0.0000 C   0  0
   29.4855  -18.0601    0.0000 O   0  0
   31.8948  -19.5003    0.0000 O   0  0
   30.6925  -17.3777    0.0000 C   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
 14 15  1  0
 13 16  1  0
 15 17  1  0
M  END
> <Source_Id>
C16208

> <Synonyms>
1-Methoxy-2-hydroxyanthracene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Methoxy-2-hydroxyanthracene

> <Canonical_Smiles>
COc1c(O)ccc2cc3ccccc3cc12

> <MMDid>
11628

> <Molecular_Formula>
C15H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.08373

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   22.1900  -20.1600    0.0000 C   0  0
   22.1900  -21.5600    0.0000 C   0  0
   23.4500  -22.2600    0.0000 C   0  0
   23.4500  -19.4600    0.0000 C   0  0
   24.6400  -20.1600    0.0000 C   0  0
   24.6400  -21.5600    0.0000 C   0  0
   25.8300  -22.2600    0.0000 C   0  0
   25.8300  -19.4600    0.0000 C   0  0
   27.0900  -20.1600    0.0000 C   0  0
   27.0900  -21.5600    0.0000 C   0  0
   28.2800  -19.4600    0.0000 C   0  0
   29.5400  -20.0900    0.0000 O   0  0
   28.2800  -18.0600    0.0000 O   0  0
   28.2800  -22.2600    0.0000 C   0  0
   29.4700  -21.5600    0.0000 C   0  0
   30.7300  -22.2600    0.0000 C   0  0
   31.9200  -21.4900    0.0000 O   0  0
   30.7300  -23.6600    0.0000 O   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source_Id>
C16209

> <Synonyms>
3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid

> <Canonical_Smiles>
OC(=O)\C=C\c1cc2ccccc2cc1C(=O)O

> <MMDid>
11629

> <Molecular_Formula>
C14H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05791

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   23.4002  -20.1566    0.0000 C   0  0
   23.4002  -21.5585    0.0000 C   0  0
   24.6173  -22.2594    0.0000 C   0  0
   24.6173  -19.4556    0.0000 C   0  0
   25.8271  -20.1566    0.0000 C   0  0
   25.8212  -21.5585    0.0000 C   0  0
   27.0323  -22.2646    0.0000 C   0  0
   27.0444  -19.4609    0.0000 C   0  0
   28.2555  -20.1669    0.0000 C   0  0
   28.3127  -21.5653    0.0000 C   0  0
   29.4758  -19.4320    0.0000 O   0  0
   29.5039  -22.2397    0.0000 C   0  0
   30.6764  -21.5496    0.0000 C   0  0
   31.8866  -22.2349    0.0000 C   0  0
   33.1063  -21.5166    0.0000 C   0  0
   31.8980  -23.6598    0.0000 O   0  0
   34.3160  -22.2010    0.0000 O   0  0
   33.0938  -20.0901    0.0000 O   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  2  0
M  END
> <Source_Id>
C16210

> <Synonyms>
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid

> <Canonical_Smiles>
OC(=O)C(=O)\C=C\c1cc2ccccc2cc1O

> <MMDid>
11630

> <Molecular_Formula>
C14H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05791

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
   13.1600  -15.5400    0.0000 C   0  0
   13.1600  -16.9400    0.0000 C   0  0
   14.3724  -17.6400    0.0000 C   0  0
   15.5849  -16.9400    0.0000 C   0  0
   15.5849  -15.5400    0.0000 C   0  0
   14.3724  -14.8400    0.0000 C   0  0
   16.7973  -17.6400    0.0000 C   0  0
   18.0097  -16.9400    0.0000 C   0  0
   18.0097  -15.5400    0.0000 C   0  0
   16.7973  -14.8400    0.0000 C   0  0
   19.2222  -17.6400    0.0000 C   0  0
   20.4346  -16.9400    0.0000 C   0  0
   20.4346  -15.5400    0.0000 C   0  0
   19.2222  -14.8400    0.0000 O   0  0
   21.6511  -14.8377    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 13 15  2  0
M  END
> <Source_Id>
C16211

> <Synonyms>
6,7-Benzocoumarin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,7-Benzocoumarin

> <Canonical_Smiles>
O=C1Oc2cc3ccccc3cc2C=C1

> <MMDid>
11631

> <Molecular_Formula>
C13H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.05243

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   21.5888  -19.4737    0.0000 C   0  0
   21.5888  -20.8719    0.0000 C   0  0
   22.8027  -21.5710    0.0000 C   0  0
   22.8027  -18.7746    0.0000 C   0  0
   24.0093  -19.4737    0.0000 C   0  0
   24.0035  -20.8719    0.0000 C   0  0
   25.2114  -21.5762    0.0000 C   0  0
   25.2234  -18.7798    0.0000 C   0  0
   26.4314  -19.4840    0.0000 C   0  0
   26.4884  -20.8787    0.0000 C   0  0
   27.6485  -18.7510    0.0000 O   0  0
   27.6765  -21.5514    0.0000 C   0  0
   28.8459  -20.8631    0.0000 O   0  0
   27.6185  -22.9595    0.0000 O   0  0
  9  8  2  0
  8  5  1  0
  5  4  2  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  9 10  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C16212

> <Synonyms>
3-Hydroxy-2-naphthoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-2-naphthoate

> <Canonical_Smiles>
OC(=O)c1cc2ccccc2cc1O

> <MMDid>
11632

> <Molecular_Formula>
C11H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.047345

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   21.0000  -18.0600    0.0000 C   0  0
   21.0000  -19.4600    0.0000 C   0  0
   22.2124  -20.1600    0.0000 C   0  0
   23.4249  -19.4600    0.0000 C   0  0
   23.4249  -18.0600    0.0000 C   0  0
   22.2124  -17.3600    0.0000 C   0  0
   24.6373  -20.1600    0.0000 C   0  0
   25.8497  -19.4600    0.0000 C   0  0
   25.8497  -18.0600    0.0000 C   0  0
   24.6373  -17.3600    0.0000 C   0  0
   27.0473  -17.3685    0.0000 O   0  0
   27.0473  -20.1515    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
  8 12  1  0
M  END
> <Source_Id>
C16213

> <Synonyms>
2,3-Dihydroxynaphthalene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxynaphthalene

> <Canonical_Smiles>
Oc1cc2ccccc2cc1O

> <MMDid>
11633

> <Molecular_Formula>
C10H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.05243

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
   15.0500  -16.0300    0.0000 C   0  0
   15.0500  -17.4300    0.0000 C   0  0
   16.2624  -18.1300    0.0000 C   0  0
   17.4749  -17.4300    0.0000 C   0  0
   17.4749  -16.0300    0.0000 C   0  0
   16.2624  -15.3300    0.0000 C   0  0
   18.7060  -15.3190    0.0000 C   0  0
   18.7060  -18.1410    0.0000 C   0  0
   19.9112  -16.0147    0.0000 C   0  0
   21.0935  -15.3319    0.0000 O   0  0
   19.9116  -17.4296    0.0000 O   0  0
   18.7060  -19.5410    0.0000 C   0  0
   19.9017  -20.2313    0.0000 C   0  0
   17.4865  -20.2452    0.0000 O   0  0
   21.0983  -19.5402    0.0000 O   0  0
   19.9018  -21.6298    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  2  0
  4  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
C16214

> <Synonyms>
3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate

> <Canonical_Smiles>
OC(=O)\C=C\1/C(/C=CC=C1)=C/C(=O)C(=O)O

> <MMDid>
11634

> <Molecular_Formula>
C11H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.037175

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   24.6400  -20.1600    0.0000 C   0  0
   24.6400  -21.5600    0.0000 C   0  0
   25.8300  -22.2600    0.0000 C   0  0
   27.0900  -21.5600    0.0000 C   0  0
   27.0900  -20.1600    0.0000 C   0  0
   25.8300  -19.4600    0.0000 C   0  0
   28.2800  -19.4600    0.0000 C   0  0
   28.2800  -22.2600    0.0000 C   0  0
   29.4700  -21.5600    0.0000 O   0  0
   29.4700  -20.1600    0.0000 O   0  0
   28.2800  -18.0600    0.0000 O   0  0
   28.2800  -23.6600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  2  0
M  END
> <Source_Id>
C16215

> <Synonyms>
1,2-Dihydrophthalic acid
 Cyclohexa-3,5-diene-1,2-dicarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-Dihydrophthalic acid

> <Canonical_Smiles>
OC(=O)C1C=CC=CC1C(=O)O

> <MMDid>
11635

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910592D

 68 70  0  0  1  0            999 V2000
   32.7702  -21.5382    0.0000 N   0  0
   32.2246  -23.8047    0.0000 C   0  0  2  0  0  0
   30.4857  -21.5382    0.0000 C   0  0
   32.7702  -20.2191    0.0000 C   0  0
   31.1513  -23.0251    0.0000 O   0  0
   31.8349  -25.0280    0.0000 C   0  0  1  0  0  0
   30.4857  -20.2191    0.0000 C   0  0
   29.3465  -22.2037    0.0000 N   0  0
   31.6311  -19.5593    0.0000 N   0  0
   30.0840  -23.7868    0.0000 C   0  0  1  0  0  0
   30.5038  -25.0280    0.0000 C   0  0  1  0  0  0
   32.6024  -26.0833    0.0000 O   0  0
   29.3465  -19.5654    0.0000 C   0  0
   28.2131  -21.5382    0.0000 C   0  0
   28.8668  -23.4030    0.0000 C   0  0
   29.8322  -25.9633    0.0000 O   0  0
   28.2131  -20.2191    0.0000 N   0  0
   29.3404  -18.2642    0.0000 N   0  0
   27.0799  -24.2424    0.0000 O   0  0
   28.4470  -25.9574    0.0000 P   0  0
   24.9993  -24.2663    0.0000 P   0  0
   28.4171  -24.6621    0.0000 O   0  0
   27.1698  -25.9873    0.0000 O   0  0
   28.4350  -27.2646    0.0000 O   0  0
   24.9993  -27.0307    0.0000 O   0  0
   24.9812  -22.9952    0.0000 O   0  0
   23.6920  -24.2484    0.0000 O   0  0
   25.0113  -29.6870    0.0000 P   0  0
   26.3664  -29.6630    0.0000 O   0  0
   24.9873  -31.2339    0.0000 O   0  0
   23.6981  -29.6630    0.0000 O   0  0
   27.4937  -29.0094    0.0000 C   0  0
   28.6209  -29.6630    0.0000 C   0  0
   29.7482  -29.0094    0.0000 C   0  0
   28.6449  -30.9762    0.0000 C   0  0
   28.5910  -28.3138    0.0000 C   0  0
   30.8814  -29.6630    0.0000 C   0  0
   29.7482  -27.7083    0.0000 O   0  0
   32.0088  -29.0094    0.0000 N   0  0
   30.8814  -30.9701    0.0000 O   0  0
   33.1361  -29.6630    0.0000 C   0  0
   34.2693  -29.0094    0.0000 C   0  0
   35.3967  -29.6630    0.0000 C   0  0
   36.5240  -29.0094    0.0000 N   0  0
   35.3967  -30.9642    0.0000 O   0  0
   37.6572  -29.6630    0.0000 C   0  0
   38.7846  -29.0094    0.0000 C   0  0
   39.9178  -29.6630    0.0000 S   0  0
   41.0451  -29.0094    0.0000 C   0  0
   41.0451  -27.7083    0.0000 C   0  0
   42.1723  -29.6630    0.0000 O   0  0
   42.1723  -27.0547    0.0000 C   0  0
   42.1723  -25.7475    0.0000 C   0  0
   43.3057  -25.0998    0.0000 C   0  0
   43.3057  -23.7927    0.0000 C   0  0
   44.4328  -23.1392    0.0000 C   0  0
   44.4328  -21.8380    0.0000 C   0  0
   43.2996  -21.1843    0.0000 C   0  0
   43.2996  -19.8831    0.0000 C   0  0
   42.1723  -19.2296    0.0000 C   0  0
   41.0451  -19.8831    0.0000 C   0  0
   39.9117  -19.2296    0.0000 C   0  0
   39.9117  -17.9225    0.0000 C   0  0
   38.7846  -17.2748    0.0000 C   0  0
   37.6511  -17.9225    0.0000 C   0  0
   36.5240  -17.2748    0.0000 C   0  0
   35.3967  -17.9225    0.0000 C   0  0
   43.3463  -27.7305    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 52 68  2  0
M  END
> <Source_Id>
C16216

> <Synonyms>
3-Oxostearoyl-CoA
 3-Oxooctadecanoyl-CoA
 beta-Ketostearoyl-CoA
 3-Ketostearoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxostearoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11636

> <Molecular_Formula>
C39H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.355445

$$$$

  SciTegic01210910592D

 68 70  0  0  1  0            999 V2000
   32.7702  -21.5382    0.0000 N   0  0
   32.2246  -23.8047    0.0000 C   0  0  2  0  0  0
   30.4857  -21.5382    0.0000 C   0  0
   32.7702  -20.2191    0.0000 C   0  0
   31.1513  -23.0251    0.0000 O   0  0
   31.8349  -25.0280    0.0000 C   0  0  1  0  0  0
   30.4857  -20.2191    0.0000 C   0  0
   29.3465  -22.2037    0.0000 N   0  0
   31.6311  -19.5593    0.0000 N   0  0
   30.0840  -23.7868    0.0000 C   0  0  1  0  0  0
   30.5038  -25.0280    0.0000 C   0  0  1  0  0  0
   32.6024  -26.0833    0.0000 O   0  0
   29.3465  -19.5654    0.0000 C   0  0
   28.2131  -21.5382    0.0000 C   0  0
   28.8668  -23.4030    0.0000 C   0  0
   29.8322  -25.9633    0.0000 O   0  0
   28.2131  -20.2191    0.0000 N   0  0
   29.3404  -18.2642    0.0000 N   0  0
   27.0799  -24.2424    0.0000 O   0  0
   28.4470  -25.9574    0.0000 P   0  0
   24.9993  -24.2663    0.0000 P   0  0
   28.4171  -24.6621    0.0000 O   0  0
   27.1698  -25.9873    0.0000 O   0  0
   28.4350  -27.2646    0.0000 O   0  0
   24.9993  -27.0307    0.0000 O   0  0
   24.9812  -22.9952    0.0000 O   0  0
   23.6920  -24.2484    0.0000 O   0  0
   25.0113  -29.6870    0.0000 P   0  0
   26.3664  -29.6630    0.0000 O   0  0
   24.9873  -31.2339    0.0000 O   0  0
   23.6981  -29.6630    0.0000 O   0  0
   27.4937  -29.0094    0.0000 C   0  0
   28.6209  -29.6630    0.0000 C   0  0
   29.7482  -29.0094    0.0000 C   0  0
   28.6449  -30.9762    0.0000 C   0  0
   28.5910  -28.3138    0.0000 C   0  0
   30.8814  -29.6630    0.0000 C   0  0
   29.7482  -27.7083    0.0000 O   0  0
   32.0088  -29.0094    0.0000 N   0  0
   30.8814  -30.9701    0.0000 O   0  0
   33.1361  -29.6630    0.0000 C   0  0
   34.2693  -29.0094    0.0000 C   0  0
   35.3967  -29.6630    0.0000 C   0  0
   36.5240  -29.0094    0.0000 N   0  0
   35.3967  -30.9642    0.0000 O   0  0
   37.6572  -29.6630    0.0000 C   0  0
   38.7846  -29.0094    0.0000 C   0  0
   39.9178  -29.6630    0.0000 S   0  0
   41.0451  -29.0094    0.0000 C   0  0
   41.0451  -27.7083    0.0000 C   0  0
   42.1723  -29.6630    0.0000 O   0  0
   42.1723  -27.0547    0.0000 C   0  0
   42.1723  -25.7475    0.0000 C   0  0
   43.3057  -25.0998    0.0000 C   0  0
   43.3057  -23.7927    0.0000 C   0  0
   44.4328  -23.1392    0.0000 C   0  0
   44.4328  -21.8380    0.0000 C   0  0
   43.2996  -21.1843    0.0000 C   0  0
   43.2996  -19.8831    0.0000 C   0  0
   42.1723  -19.2296    0.0000 C   0  0
   41.0451  -19.8831    0.0000 C   0  0
   39.9117  -19.2296    0.0000 C   0  0
   39.9117  -17.9225    0.0000 C   0  0
   38.7846  -17.2748    0.0000 C   0  0
   37.6511  -17.9225    0.0000 C   0  0
   36.5240  -17.2748    0.0000 C   0  0
   35.3967  -17.9225    0.0000 C   0  0
   43.3463  -27.7305    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 52 68  1  0
M  END
> <Source_Id>
C16217

> <Synonyms>
3-Hydroxyoctadecanoyl-CoA
 3-Hydroxystearoyl-CoA
 beta-Hydroxystearoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxyoctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11637

> <Molecular_Formula>
C39H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1049.371095

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   32.7702  -21.5382    0.0000 N   0  0
   32.2246  -23.8047    0.0000 C   0  0  2  0  0  0
   30.4857  -21.5382    0.0000 C   0  0
   32.7702  -20.2191    0.0000 C   0  0
   31.1513  -23.0251    0.0000 O   0  0
   31.8349  -25.0280    0.0000 C   0  0  1  0  0  0
   30.4857  -20.2191    0.0000 C   0  0
   29.3465  -22.2037    0.0000 N   0  0
   31.6311  -19.5593    0.0000 N   0  0
   30.0840  -23.7868    0.0000 C   0  0  1  0  0  0
   30.5038  -25.0280    0.0000 C   0  0  1  0  0  0
   32.6024  -26.0833    0.0000 O   0  0
   29.3465  -19.5654    0.0000 C   0  0
   28.2131  -21.5382    0.0000 C   0  0
   28.8668  -23.4030    0.0000 C   0  0
   29.8322  -25.9633    0.0000 O   0  0
   28.2131  -20.2191    0.0000 N   0  0
   29.3404  -18.2642    0.0000 N   0  0
   27.0799  -24.2424    0.0000 O   0  0
   28.4470  -25.9574    0.0000 P   0  0
   24.9993  -24.2663    0.0000 P   0  0
   28.4171  -24.6621    0.0000 O   0  0
   27.1698  -25.9873    0.0000 O   0  0
   28.4350  -27.2646    0.0000 O   0  0
   24.9993  -27.0307    0.0000 O   0  0
   24.9812  -22.9952    0.0000 O   0  0
   23.6920  -24.2484    0.0000 O   0  0
   25.0113  -29.6870    0.0000 P   0  0
   26.3664  -29.6630    0.0000 O   0  0
   24.9873  -31.2339    0.0000 O   0  0
   23.6981  -29.6630    0.0000 O   0  0
   27.4937  -29.0094    0.0000 C   0  0
   28.6209  -29.6630    0.0000 C   0  0
   29.7482  -29.0094    0.0000 C   0  0
   28.6449  -30.9762    0.0000 C   0  0
   28.5910  -28.3138    0.0000 C   0  0
   30.8814  -29.6630    0.0000 C   0  0
   29.7482  -27.7083    0.0000 O   0  0
   32.0088  -29.0094    0.0000 N   0  0
   30.8814  -30.9701    0.0000 O   0  0
   33.1361  -29.6630    0.0000 C   0  0
   34.2693  -29.0094    0.0000 C   0  0
   35.3967  -29.6630    0.0000 C   0  0
   36.5240  -29.0094    0.0000 N   0  0
   35.3967  -30.9642    0.0000 O   0  0
   37.6572  -29.6630    0.0000 C   0  0
   38.7846  -29.0094    0.0000 C   0  0
   39.9178  -29.6630    0.0000 S   0  0
   41.0451  -29.0094    0.0000 C   0  0
   41.0451  -27.7083    0.0000 C   0  0
   42.1723  -29.6630    0.0000 O   0  0
   42.1723  -27.0547    0.0000 C   0  0
   42.1723  -25.7475    0.0000 C   0  0
   43.3057  -25.0998    0.0000 C   0  0
   43.3057  -23.7927    0.0000 C   0  0
   44.4328  -23.1392    0.0000 C   0  0
   44.4328  -21.8380    0.0000 C   0  0
   43.2996  -21.1843    0.0000 C   0  0
   43.2996  -19.8831    0.0000 C   0  0
   42.1723  -19.2296    0.0000 C   0  0
   41.0451  -19.8831    0.0000 C   0  0
   39.9117  -19.2296    0.0000 C   0  0
   39.9117  -17.9225    0.0000 C   0  0
   38.7846  -17.2748    0.0000 C   0  0
   37.6511  -17.9225    0.0000 C   0  0
   36.5240  -17.2748    0.0000 C   0  0
   35.3967  -17.9225    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
M  END
> <Source_Id>
C16218

> <Synonyms>
(2E)-Octadecenoyl-CoA
 trans-Octadec-2-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2E)-Octadecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11638

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
   24.7100  -30.4500    0.0000 C   0  0
   24.7100  -31.8500    0.0000 C   0  0
   25.9224  -32.5500    0.0000 C   0  0
   27.1349  -31.8500    0.0000 C   0  0
   27.1349  -30.4500    0.0000 C   0  0
   25.9224  -29.7500    0.0000 C   0  0
   28.3473  -32.5500    0.0000 C   0  0
   29.5597  -31.8500    0.0000 C   0  0
   29.5597  -30.4500    0.0000 C   0  0
   28.3473  -29.7500    0.0000 O   0  0
   30.7573  -32.5415    0.0000 C   0  0
   30.7573  -33.9497    0.0000 C   0  0
   31.9698  -34.6497    0.0000 C   0  0
   33.1822  -33.9497    0.0000 C   0  0
   33.1822  -32.5415    0.0000 C   0  0
   31.9697  -31.8415    0.0000 C   0  0
   28.3473  -33.9500    0.0000 O   0  0
   34.3931  -34.6488    0.0000 O   0  0
   35.5876  -33.9590    0.0000 C   0  0
   23.4976  -29.7500    0.0000 O   0  0
   22.3021  -30.4404    0.0000 C   0  0  2  0  0  0
   21.1147  -29.7549    0.0000 O   0  0
   19.9023  -30.4550    0.0000 C   0  0  1  0  0  0
   19.9024  -31.8550    0.0000 C   0  0  2  0  0  0
   21.0897  -32.5404    0.0000 C   0  0  1  0  0  0
   22.3021  -31.8404    0.0000 C   0  0  1  0  0  0
   18.6710  -29.7440    0.0000 C   0  0
   21.0899  -33.9499    0.0000 O   0  0
   18.6755  -32.5636    0.0000 O   0  0
   23.5396  -32.5549    0.0000 O   0  0
   17.4703  -30.4373    0.0000 O   0  0
   16.2856  -29.7533    0.0000 C   0  0
   15.0930  -30.4421    0.0000 C   0  0
   16.2855  -28.3502    0.0000 O   0  0
   13.9043  -29.7557    0.0000 C   0  0
   12.7137  -30.4433    0.0000 O   0  0
   13.9041  -28.3502    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  2  0
 14 18  1  0
 18 19  1  0
  1 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 25 28  1  1
 24 29  1  6
 26 30  1  6
 27 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <Source_Id>
C16222

> <Synonyms>
Formononetin 7-O-glucoside-6''-O-malonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Formononetin 7-O-glucoside-6''-O-malonate

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2=O

> <MMDid>
11639

> <Molecular_Formula>
C25H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.12678

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
   17.4300  -20.6500    0.0000 C   0  0
   17.4300  -22.0500    0.0000 C   0  0
   18.6200  -22.7500    0.0000 C   0  0
   19.8800  -22.0500    0.0000 C   0  0
   19.8800  -20.6500    0.0000 C   0  0
   18.6200  -19.9500    0.0000 C   0  0
   21.0700  -22.7500    0.0000 C   0  0  1  0  0  0
   22.2600  -22.0500    0.0000 C   0  0  1  0  0  0
   22.2600  -20.6500    0.0000 C   0  0
   21.0700  -19.9500    0.0000 O   0  0
   21.3500  -24.1500    0.0000 O   0  0
   22.7500  -24.2900    0.0000 C   0  0
   23.3100  -22.9600    0.0000 C   0  0
   23.5900  -25.4100    0.0000 C   0  0
   24.9900  -25.2700    0.0000 C   0  0
   25.5500  -23.9400    0.0000 C   0  0
   24.7100  -22.8200    0.0000 C   0  0
   25.8300  -26.3900    0.0000 O   0  0
   27.2300  -26.2500    0.0000 C   0  0
   16.2400  -19.9500    0.0000 O   0  0
   12.6000  -20.6500    0.0000 C   0  0  2  0  0  0
   12.6000  -22.0500    0.0000 C   0  0  2  0  0  0
   13.7900  -22.7500    0.0000 C   0  0  1  0  0  0
   15.0500  -22.0500    0.0000 C   0  0  2  0  0  0
   15.0500  -20.6500    0.0000 C   0  0  1  0  0  0
   13.7900  -19.9500    0.0000 O   0  0
   11.3847  -19.9549    0.0000 C   0  0
   13.7728  -24.1499    0.0000 O   0  0
   11.3847  -22.7451    0.0000 O   0  0
   16.2566  -22.7600    0.0000 O   0  0
   10.1963  -20.6477    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  5 10  1  0
  7 11  1  1
 11 12  1  0
 12 13  1  0
  8 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
  1 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 20  1  1
 21 27  1  1
 23 28  1  1
 22 29  1  6
 24 30  1  6
 27 31  1  0
M  END
> <Source_Id>
C16223

> <Synonyms>
(-)-Medicocarpin
 Medicarpin 3-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Medicocarpin

> <Canonical_Smiles>
COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1

> <MMDid>
11640

> <Molecular_Formula>
C22H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.142035

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
   31.9900  -32.8300    0.0000 C   0  0
   31.9900  -34.2300    0.0000 C   0  0
   33.1100  -34.9300    0.0000 C   0  0
   34.3700  -34.2300    0.0000 C   0  0
   34.3700  -32.8300    0.0000 C   0  0
   33.1100  -32.1300    0.0000 C   0  0
   35.5600  -34.9300    0.0000 C   0  0  1  0  0  0
   36.7500  -34.2300    0.0000 C   0  0  1  0  0  0
   36.7500  -32.8300    0.0000 C   0  0
   35.5600  -32.1300    0.0000 O   0  0
   35.8400  -36.3300    0.0000 O   0  0
   37.2400  -36.4700    0.0000 C   0  0
   37.8000  -35.1400    0.0000 C   0  0
   38.0800  -37.5900    0.0000 C   0  0
   39.4800  -37.4500    0.0000 C   0  0
   40.0400  -36.1200    0.0000 C   0  0
   39.2000  -35.0000    0.0000 C   0  0
   40.3200  -38.5700    0.0000 O   0  0
   41.7200  -38.4300    0.0000 C   0  0
   30.8000  -32.1300    0.0000 O   0  0
   27.1600  -32.8300    0.0000 C   0  0  2  0  0  0
   27.1600  -34.2300    0.0000 C   0  0  2  0  0  0
   28.3500  -34.9300    0.0000 C   0  0  1  0  0  0
   29.6100  -34.2300    0.0000 C   0  0  2  0  0  0
   29.6100  -32.8300    0.0000 C   0  0  1  0  0  0
   28.3500  -32.1300    0.0000 O   0  0
   25.9000  -32.2000    0.0000 C   0  0
   28.2800  -36.3300    0.0000 O   0  0
   25.9000  -34.9300    0.0000 O   0  0
   30.8000  -35.0000    0.0000 O   0  0
   24.7100  -32.8300    0.0000 O   0  0
   23.5241  -32.0860    0.0000 C   0  0
   22.2945  -32.7368    0.0000 C   0  0
   21.0950  -31.9836    0.0000 C   0  0
   19.8353  -32.6499    0.0000 O   0  0
   21.0950  -30.5836    0.0000 O   0  0
   23.5241  -30.6860    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  5 10  1  0
  7 11  1  1
 11 12  1  0
 12 13  1  0
  8 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
  1 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 20  1  1
 21 27  1  1
 23 28  1  1
 22 29  1  6
 24 30  1  6
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  2  0
M  END
> <Source_Id>
C16224

> <Synonyms>
Medicarpin 3-O-glucoside-6'-malonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Medicarpin 3-O-glucoside-6'-malonate

> <Canonical_Smiles>
COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1

> <MMDid>
11641

> <Molecular_Formula>
C25H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.14243

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   20.0200  -17.9200    0.0000 C   0  0
   20.0200  -19.3200    0.0000 C   0  0
   21.2324  -20.0200    0.0000 C   0  0
   22.4449  -19.3200    0.0000 C   0  0
   22.4449  -17.9200    0.0000 C   0  0
   21.2324  -17.2200    0.0000 C   0  0
   23.6573  -20.0200    0.0000 C   0  0
   24.8697  -19.3200    0.0000 C   0  0  1  0  0  0
   24.8697  -17.9200    0.0000 C   0  0
   23.6573  -17.2200    0.0000 O   0  0
   26.0673  -20.0115    0.0000 C   0  0
   26.0673  -21.4197    0.0000 C   0  0
   27.2798  -22.1197    0.0000 C   0  0
   28.4922  -21.4197    0.0000 C   0  0
   28.4922  -20.0115    0.0000 C   0  0
   27.2797  -19.3115    0.0000 C   0  0
   29.7031  -22.1188    0.0000 O   0  0
   30.8976  -21.4290    0.0000 C   0  0
   24.8345  -22.1318    0.0000 O   0  0
   18.8076  -17.2200    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 12 19  1  0
  1 20  1  0
M  END
> <Source_Id>
C16225

> <Synonyms>
(-)-Vestitol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Vestitol

> <Canonical_Smiles>
COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1

> <MMDid>
11642

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
   17.2900  -19.6700    0.0000 C   0  0
   17.2900  -21.0700    0.0000 C   0  0
   18.5024  -21.7700    0.0000 C   0  0
   19.7149  -21.0700    0.0000 C   0  0
   19.7149  -19.6700    0.0000 C   0  0
   18.5024  -18.9700    0.0000 C   0  0
   20.9273  -21.7700    0.0000 C   0  0
   22.1397  -21.0700    0.0000 C   0  0
   22.1397  -19.6700    0.0000 C   0  0
   20.9273  -18.9700    0.0000 O   0  0
   23.3373  -21.7615    0.0000 C   0  0
   23.3373  -23.1697    0.0000 C   0  0
   24.5498  -23.8697    0.0000 C   0  0
   25.7622  -23.1697    0.0000 C   0  0
   25.7622  -21.7615    0.0000 C   0  0
   24.5497  -21.0615    0.0000 C   0  0
   27.1015  -23.6048    0.0000 O   0  0
   27.9292  -22.4655    0.0000 C   0  0
   27.1014  -21.3263    0.0000 O   0  0
   22.1045  -23.8818    0.0000 O   0  0
   20.9273  -23.1700    0.0000 O   0  0
   16.0776  -18.9700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
 12 20  1  0
  7 21  2  0
  1 22  1  0
M  END
> <Source_Id>
C16226
CPD-3629

> <Synonyms>
2',7-Dihydroxy-4',5'-methylenedioxyisoflavone
 DMI
2'-hydroxypseudobaptigenin

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2',7-Dihydroxy-4',5'-methylenedioxyisoflavone

> <Canonical_Smiles>
Oc1ccc2C(=O)C(=COc2c1)c3cc4OCOc4cc3O

> <MMDid>
11643

> <Molecular_Formula>
C16H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.04774

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   28.5600  -33.6000    0.0000 C   0  0
   28.5600  -35.0000    0.0000 C   0  0
   29.7500  -35.7000    0.0000 C   0  0
   30.9400  -35.0000    0.0000 C   0  0
   30.9400  -33.6000    0.0000 C   0  0
   29.7500  -32.9000    0.0000 C   0  0
   32.1300  -35.7000    0.0000 C   0  0
   33.3900  -35.0000    0.0000 C   0  0  2  0  0  0
   33.3900  -33.6000    0.0000 C   0  0
   32.1300  -32.9000    0.0000 O   0  0
   34.5800  -35.6300    0.0000 C   0  0
   34.5800  -37.0300    0.0000 C   0  0
   35.7700  -37.7300    0.0000 C   0  0
   36.9600  -37.0300    0.0000 C   0  0
   36.9600  -35.6300    0.0000 C   0  0
   35.7700  -34.9300    0.0000 C   0  0
   38.3600  -37.5200    0.0000 O   0  0
   39.1300  -36.3300    0.0000 C   0  0
   38.3600  -35.2100    0.0000 O   0  0
   33.3200  -37.8000    0.0000 O   0  0
   32.1300  -37.0300    0.0000 O   0  0
   27.3000  -32.9000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
 12 20  1  0
  7 21  2  0
  1 22  1  0
M  END
> <Source_Id>
C16227

> <Synonyms>
(+)-Sophorol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Sophorol

> <Canonical_Smiles>
Oc1ccc2C(=O)[C@H](COc2c1)c3cc4OCOc4cc3O

> <MMDid>
11644

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   28.5600  -33.6000    0.0000 C   0  0
   28.5600  -35.0000    0.0000 C   0  0
   29.7500  -35.7000    0.0000 C   0  0
   30.9400  -35.0000    0.0000 C   0  0
   30.9400  -33.6000    0.0000 C   0  0
   29.7500  -32.9000    0.0000 C   0  0
   32.1300  -35.7000    0.0000 C   0  0
   33.3900  -35.0000    0.0000 C   0  0  1  0  0  0
   33.3900  -33.6000    0.0000 C   0  0
   32.1300  -32.9000    0.0000 O   0  0
   34.5800  -35.6300    0.0000 C   0  0
   34.5800  -37.0300    0.0000 C   0  0
   35.7700  -37.7300    0.0000 C   0  0
   36.9600  -37.0300    0.0000 C   0  0
   36.9600  -35.6300    0.0000 C   0  0
   35.7700  -34.9300    0.0000 C   0  0
   38.3600  -37.5200    0.0000 O   0  0
   39.1300  -36.3300    0.0000 C   0  0
   38.3600  -35.2100    0.0000 O   0  0
   33.3200  -37.8000    0.0000 O   0  0
   32.1300  -37.0300    0.0000 O   0  0
   27.3000  -32.9000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
 12 20  1  0
  7 21  2  0
  1 22  1  0
M  END
> <Source_Id>
C16228

> <Synonyms>
(-)-Sophorol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Sophorol

> <Canonical_Smiles>
Oc1ccc2C(=O)[C@@H](COc2c1)c3cc4OCOc4cc3O

> <MMDid>
11645

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 21 25  0  0  1  0            999 V2000
   28.9100  -32.9700    0.0000 C   0  0
   28.9100  -34.3700    0.0000 C   0  0
   30.1000  -35.0700    0.0000 C   0  0
   31.3600  -34.3700    0.0000 C   0  0
   31.3600  -32.9700    0.0000 C   0  0
   30.1000  -32.2700    0.0000 C   0  0
   32.5500  -35.0700    0.0000 C   0  0  2  0  0  0
   33.7400  -34.3700    0.0000 C   0  0  2  0  0  0
   33.7400  -32.9700    0.0000 C   0  0
   32.5500  -32.2700    0.0000 O   0  0
   32.8300  -36.4700    0.0000 O   0  0
   34.2300  -36.6100    0.0000 C   0  0
   34.7900  -35.2800    0.0000 C   0  0
   35.0700  -37.7300    0.0000 C   0  0
   36.4700  -37.5900    0.0000 C   0  0
   37.0300  -36.2600    0.0000 C   0  0
   36.1900  -35.1400    0.0000 C   0  0
   37.5200  -38.5000    0.0000 O   0  0
   38.7100  -37.8000    0.0000 C   0  0
   38.4300  -36.4700    0.0000 O   0  0
   27.7200  -32.2700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  5 10  1  0
  7 11  1  6
 11 12  1  0
 12 13  1  0
  8 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  0
  1 21  1  0
M  END
> <Source_Id>
C16229

> <Synonyms>
(+)-Maackiain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-Maackiain

> <Canonical_Smiles>
Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@H]3COc2c1

> <MMDid>
11646

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910592D

 22 26  0  0  1  0            999 V2000
   28.9100  -32.9700    0.0000 C   0  0
   28.9100  -34.3700    0.0000 C   0  0
   30.1000  -35.0000    0.0000 C   0  0
   31.3600  -34.3700    0.0000 C   0  0
   31.3600  -32.9700    0.0000 C   0  0
   30.1000  -32.2700    0.0000 C   0  0
   32.5500  -35.0000    0.0000 C   0  0  2  0  0  0
   33.7400  -34.3700    0.0000 C   0  0  2  0  0  0
   33.7400  -32.9700    0.0000 C   0  0
   32.5500  -32.2700    0.0000 O   0  0
   32.8300  -36.4000    0.0000 O   0  0
   34.2300  -36.5400    0.0000 C   0  0
   34.7200  -35.2100    0.0000 C   0  0
   35.0000  -37.6600    0.0000 C   0  0
   36.4000  -37.5200    0.0000 C   0  0
   36.9600  -36.1900    0.0000 C   0  0
   36.1200  -35.0700    0.0000 C   0  0
   37.4500  -38.4300    0.0000 O   0  0
   38.6400  -37.7300    0.0000 C   0  0
   38.3600  -36.4000    0.0000 O   0  0
   34.9300  -33.6700    0.0000 O   0  0
   27.7200  -32.2700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  7 11  1  6
 11 12  1  0
 12 13  1  0
  8 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  0
  8 21  1  1
  1 22  1  0
M  END
> <Source_Id>
C16230

> <Synonyms>
(+)-6a-Hydroxymaackiain

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-6a-Hydroxymaackiain

> <Canonical_Smiles>
Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1

> <MMDid>
11647

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 38 43  0  0  1  0            999 V2000
   36.5400  -29.4000    0.0000 C   0  0
   36.5400  -30.8000    0.0000 C   0  0
   37.7524  -31.5000    0.0000 C   0  0
   38.9649  -30.8000    0.0000 C   0  0
   38.9649  -29.4000    0.0000 C   0  0
   37.7524  -28.7000    0.0000 C   0  0
   40.1773  -31.5000    0.0000 C   0  0  1  0  0  0
   41.3897  -30.8000    0.0000 C   0  0  1  0  0  0
   41.3897  -29.4000    0.0000 C   0  0
   40.1773  -28.7000    0.0000 O   0  0
   40.4684  -32.8694    0.0000 O   0  0
   41.8607  -33.0158    0.0000 C   0  0
   42.4302  -31.7368    0.0000 C   0  0
   42.6836  -34.1484    0.0000 C   0  0
   44.0760  -34.0020    0.0000 C   0  0
   44.6454  -32.7231    0.0000 C   0  0
   43.8225  -31.5904    0.0000 C   0  0
   45.1164  -34.9388    0.0000 O   0  0
   46.3288  -34.2388    0.0000 C   0  0
   46.0377  -32.8694    0.0000 O   0  0
   35.3276  -28.7000    0.0000 O   0  0
   34.1321  -29.3904    0.0000 C   0  0  2  0  0  0
   32.9447  -28.7049    0.0000 O   0  0
   31.7323  -29.4050    0.0000 C   0  0  1  0  0  0
   31.7324  -30.8050    0.0000 C   0  0  2  0  0  0
   32.9197  -31.4904    0.0000 C   0  0  1  0  0  0
   34.1321  -30.7904    0.0000 C   0  0  1  0  0  0
   30.5010  -28.6940    0.0000 C   0  0
   32.9199  -32.8999    0.0000 O   0  0
   30.5055  -31.5136    0.0000 O   0  0
   35.3696  -31.5049    0.0000 O   0  0
   29.3003  -29.3873    0.0000 O   0  0
   28.1157  -28.7033    0.0000 C   0  0
   26.9230  -29.3920    0.0000 C   0  0
   28.1156  -27.3002    0.0000 O   0  0
   25.7343  -28.7057    0.0000 C   0  0
   24.5437  -29.3932    0.0000 O   0  0
   25.7341  -27.3002    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  5 10  1  0
  7 11  1  1
 11 12  1  0
 12 13  1  0
  8 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  0
  1 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 26 29  1  1
 25 30  1  6
 27 31  1  6
 28 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <Source_Id>
C16231

> <Synonyms>
(-)-Maackiain-3-O-glucosyl-6''-O-malonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-Maackiain-3-O-glucosyl-6''-O-malonate

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@H]1O

> <MMDid>
11648

> <Molecular_Formula>
C25H24O13

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.121695

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
   23.1000  -29.6100    0.0000 C   0  0
   23.1000  -31.0100    0.0000 C   0  0
   24.3124  -31.7100    0.0000 C   0  0
   25.5249  -31.0100    0.0000 C   0  0
   25.5249  -29.6100    0.0000 C   0  0
   24.3124  -28.9100    0.0000 C   0  0
   26.7373  -31.7100    0.0000 C   0  0
   27.9497  -31.0100    0.0000 C   0  0
   27.9497  -29.6100    0.0000 C   0  0
   26.7373  -28.9100    0.0000 O   0  0
   29.1473  -28.9185    0.0000 C   0  0
   30.3356  -29.6045    0.0000 C   0  0
   31.5480  -28.9045    0.0000 C   0  0
   31.5480  -27.5045    0.0000 C   0  0
   30.3597  -26.8185    0.0000 C   0  0
   29.1473  -27.5185    0.0000 C   0  0
   32.7744  -26.7963    0.0000 O   0  0
   26.7373  -33.1100    0.0000 O   0  0
   21.8876  -28.9100    0.0000 O   0  0
   21.8876  -31.7100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  7 18  2  0
  1 19  1  0
  2 20  1  0
M  END
> <Source_Id>
C16232
CPD-6996

> <Synonyms>
6,7,4'-Trihydroxyflavanone
6,7,4'-trihydroxyflavanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6,7,4'-Trihydroxyflavanone

> <Canonical_Smiles>
Oc1ccc(cc1)C2CC(=O)c3cc(O)c(O)cc3O2

> <MMDid>
11649

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
   28.9800  -33.6000    0.0000 C   0  0
   28.9800  -35.0000    0.0000 C   0  0
   30.1700  -35.7000    0.0000 C   0  0
   31.3600  -35.0000    0.0000 C   0  0
   31.3600  -33.6000    0.0000 C   0  0
   30.1700  -32.9000    0.0000 C   0  0
   32.6200  -35.7000    0.0000 C   0  0
   33.8100  -35.0000    0.0000 C   0  0
   33.8100  -33.6000    0.0000 C   0  0
   32.6200  -32.9000    0.0000 O   0  0
   35.0000  -32.9000    0.0000 O   0  0
   32.6200  -37.1000    0.0000 O   0  0
   27.7200  -32.9000    0.0000 O   0  0
   27.7200  -35.7000    0.0000 O   0  0
   35.0000  -35.7000    0.0000 C   0  0
   35.0000  -37.1000    0.0000 C   0  0
   36.2600  -37.8000    0.0000 C   0  0
   37.4500  -37.1000    0.0000 C   0  0
   37.4500  -35.7000    0.0000 C   0  0
   36.2600  -35.0000    0.0000 C   0  0
   38.6400  -37.8000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
  7 12  2  0
  1 13  1  0
  2 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
M  END
> <Source_Id>
C16233
CPD-6997

> <Synonyms>
2,6,7,4'-Tetrahydroxyisoflavanone
2,6,7,4'-tetrahydroxyisoflavanone

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,6,7,4'-Tetrahydroxyisoflavanone

> <Canonical_Smiles>
OC1Oc2cc(O)c(O)cc2C(=O)C1c3ccc(O)cc3

> <MMDid>
11650

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   25.2700  -17.7100    0.0000 C   0  0
   25.2700  -19.1100    0.0000 C   0  0
   26.4824  -19.8100    0.0000 C   0  0
   27.6949  -19.1100    0.0000 C   0  0
   27.6949  -17.7100    0.0000 C   0  0
   26.4824  -17.0100    0.0000 C   0  0
   26.4824  -15.6102    0.0000 C   0  0
   25.2532  -14.9003    0.0000 O   0  0
   27.6780  -14.9198    0.0000 O   0  0
   28.9260  -16.9990    0.0000 N   0  3
   30.1312  -17.6947    0.0000 O   0  5
   28.9257  -15.6101    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source_Id>
C16234

> <Synonyms>
o-Nitrobenzoate
 2-Nitrobenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
o-Nitrobenzoate

> <Canonical_Smiles>
OC(=O)c1ccccc1[N+](=O)[O-]

> <MMDid>
11651

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   24.6369  -21.2078    0.0000 C   0  0
   24.6369  -22.6076    0.0000 C   0  0
   25.8491  -23.3075    0.0000 C   0  0
   27.0615  -22.6076    0.0000 C   0  0
   27.0615  -21.2078    0.0000 C   0  0
   25.8491  -20.5079    0.0000 C   0  0
   25.8491  -19.1083    0.0000 C   0  0
   24.6201  -18.3984    0.0000 O   0  0
   27.0446  -18.4179    0.0000 O   0  0
   28.2924  -20.4969    0.0000 N   0  0
   29.4975  -21.1925    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
M  END
> <Source_Id>
C16235

> <Synonyms>
o-Hydroxylaminobenzoate
 2-Hydroxylaminobenzoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
o-Hydroxylaminobenzoate

> <Canonical_Smiles>
ONc1ccccc1C(=O)O

> <MMDid>
11652

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
   20.0200  -17.2200    0.0000 S   0  0
   18.6200  -17.2200    0.0000 S   0  0
   18.2000  -18.5500    0.0000 C   0  0
   19.3200  -19.3900    0.0000 C   0  0
   20.4400  -18.5500    0.0000 C   0  0
   21.6300  -19.2500    0.0000 C   0  0
   22.8900  -18.5500    0.0000 C   0  0
   24.0800  -19.2500    0.0000 C   0  0
   25.2700  -18.5500    0.0000 C   0  0
   26.5300  -19.2500    0.0000 C   0  0
   26.5300  -20.6500    0.0000 O   0  0
   36.4000  -17.7100    0.0000 N   0  0
   37.4500  -18.4100    0.0000 C   0  0
   35.0700  -18.1300    0.0000 C   0  0  2  0  0  0
   36.8900  -16.3100    0.0000 C   0  0
   38.7100  -17.5000    0.0000 C   0  0
   37.5900  -19.8800    0.0000 N   0  0
   33.9500  -17.2200    0.0000 O   0  0
   34.6500  -19.3900    0.0000 C   0  0  1  0  0  0
   38.2900  -16.3100    0.0000 N   0  0
   39.9700  -18.0600    0.0000 C   0  0
   38.9200  -20.4400    0.0000 C   0  0
   32.8300  -18.0600    0.0000 C   0  0  1  0  0  0
   33.2500  -19.3900    0.0000 C   0  0  1  0  0  0
   40.1100  -19.5300    0.0000 N   0  0
   41.0200  -17.2200    0.0000 N   0  0
   31.5000  -17.6400    0.0000 C   0  0
   30.4500  -18.5500    0.0000 O   0  0
   29.0500  -18.5500    0.0000 P   0  0
   29.0500  -19.9500    0.0000 O   0  0
   29.0500  -17.1500    0.0000 O   0  0
   27.6500  -18.5500    0.0000 O   0  0
   32.6324  -20.5892    0.0000 O   0  0
   35.2586  -20.5957    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 14 12  1  1
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  1  0
 21 25  2  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 16 20  1  0
 22 25  1  0
 23 24  1  0
 29 32  1  0
 10 32  1  0
 24 33  1  6
 19 34  1  6
M  END
> <Source_Id>
C16238

> <Synonyms>
Lipoyl-AMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Lipoyl-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)CCCCC4CCSS4)[C@@H](O)[C@H]3O

> <MMDid>
11653

> <Molecular_Formula>
C18H26N5O8PS2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.096044

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.0694  -18.9768    0.0000 S   0  0
   23.6685  -18.9768    0.0000 S   0  0
   23.2357  -20.3091    0.0000 C   0  0
   24.3690  -21.1326    0.0000 C   0  0
   25.5023  -20.3091    0.0000 C   0  0  1  0  0  0
   26.7029  -21.0081    0.0000 C   0  0
   27.9162  -20.3076    0.0000 C   0  0
   29.1293  -21.0081    0.0000 C   0  0
   30.3425  -20.3076    0.0000 C   0  0
   31.5558  -21.0081    0.0000 C   0  0
   32.7690  -20.3076    0.0000 O   0  0
   31.5558  -22.4090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
C16241
HMDB01451
LMFA01130001
DB00166

> <Synonyms>
(R)-Lipoic acid
 (R)-(+)-Lipoate
 R-(+)-Lipoic acid
 1,2-Dithiolane-3R-pentanoic acid
Lipoic acid
LMFA01130001
Lipoic Acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
(R)-Lipoic acid

> <Canonical_Smiles>
OC(=O)CCCC[C@@H]1CCSS1

> <MMDid>
11654

> <Molecular_Formula>
C8H14O2S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.043522

$$$$

  SciTegic01210910592D

 66 72  0  0  1  0            999 V2000
   30.2176  -29.2252    0.0000 C   0  0
   29.0462  -28.6009    0.0000 C   0  0  2  0  0  0
   31.4293  -28.7734    0.0000 C   0  0
   30.0060  -30.5253    0.0000 N   0  0
   28.0862  -29.5330    0.0000 C   0  0  1  0  0  0
   29.0631  -27.2784    0.0000 C   0  0
   32.6063  -29.2700    0.0000 C   0  0
   28.6948  -30.7323    0.0000 C   0  0
   26.7447  -28.4928    0.0000 C   0  0
   27.1502  -27.0065    0.0000 C   0  0
   27.9184  -26.6083    0.0000 C   0  0
   33.7441  -28.5954    0.0000 C   0  0  2  0  0  0
   32.8850  -30.5646    0.0000 N   0  0
   28.7004  -33.1587    0.0000 C   0  0
   25.9223  -29.0343    0.0000 C   0  0
   27.9351  -25.2906    0.0000 C   0  0
   34.7377  -29.4770    0.0000 C   0  0
   33.7386  -27.2562    0.0000 C   0  0
   32.2964  -27.6174    0.0000 C   0  0
   34.2018  -30.6875    0.0000 C   0  0
   25.3163  -30.6590    0.0000 O   0  0
   25.1119  -27.6811    0.0000 O   0  0
   26.8030  -24.6210    0.0000 O   0  0
   29.0910  -24.6392    0.0000 O   0  0
   36.0602  -29.4715    0.0000 C   0  0
   34.8888  -26.5916    0.0000 C   0  0
   34.6986  -31.9150    0.0000 C   0  0
   28.0862  -34.3541    0.0000 C   0  0
   30.0005  -33.3550    0.0000 N   0  0
   36.7136  -28.3157    0.0000 C   0  0
   34.8888  -25.2747    0.0000 O   0  0
   36.0378  -27.2505    0.0000 O   0  0
   34.1683  -33.1368    0.0000 C   0  0  1  0  0  0
   29.0407  -35.2692    0.0000 C   0  0  2  0  0  0
   26.7861  -34.5655    0.0000 C   0  0
   30.2121  -34.6663    0.0000 C   0  0
   38.0416  -28.3045    0.0000 C   0  0
   34.7434  -34.3486    0.0000 C   0  0
   32.8570  -33.3214    0.0000 N   0  0
   29.0295  -36.5973    0.0000 C   0  0
   26.3230  -35.7984    0.0000 C   0  0
   31.4293  -35.1181    0.0000 C   0  0
   38.6940  -27.1554    0.0000 O   0  0
   38.7107  -29.4546    0.0000 O   0  0
   33.7777  -35.2469    0.0000 C   0  0
   36.0210  -33.9972    0.0000 C   0  0
   32.6175  -34.6215    0.0000 C   0  0
   27.8693  -37.2607    0.0000 C   0  0
   25.0230  -36.0223    0.0000 O   0  0
   27.1598  -36.8201    0.0000 O   0  0
   33.7781  -36.4081    0.0000 C   0  0
   36.9587  -34.9168    0.0000 C   0  0
   27.8637  -38.5944    0.0000 C   0  0
   34.6573  -36.8123    0.0000 C   0  0
   38.2364  -34.5712    0.0000 O   0  0
   36.6297  -36.2070    0.0000 O   0  0
   26.7191  -39.2478    0.0000 O   0  0
   29.0014  -39.2590    0.0000 O   0  0
   34.6587  -38.0334    0.0000 C   0  0
   33.5770  -38.5754    0.0000 O   0  0
   35.9426  -38.4383    0.0000 O   0  0
   27.1456  -31.6795    0.0000 C   0  0
   29.7012  -36.4197    0.0000 C   0  0
   26.0516  -33.1098    0.0000 C   0  0
   35.5206  -32.7744    0.0000 C   0  0
   31.2900  -31.7800    0.0000 Co  0  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 14 28  2  0
 14 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  2  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 63  1  1
 62 21  1  0
  1  4  1  0
 62 64  1  0
 62  8  1  0
 33 65  1  6
  4 66  1  0
 66 39  1  0
M  END
> <Source_Id>
C16242

> <Synonyms>
Cobalt-precorrin 5A

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 5A

> <Canonical_Smiles>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)\C\3=C\C4=NC(=C(CCC(=O)O)[C@]4(C)CC(=O)O)C[C@]5(C)N6[Co]N3C12C7=C(CC(=O)O)[C@@](C)(CCC(=O)O)C(=N7)\C=C/6\C(=C5CC(=O)O)CCC(=O)O

> <MMDid>
11655

> <Molecular_Formula>
C45H52CoN4O16

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.2710362

$$$$

  SciTegic01210910592D

 64 69  0  0  1  0            999 V2000
   30.7300  -29.2320    0.0000 C   0  0
   29.5490  -28.6025    0.0000 C   0  0  2  0  0  0
   31.9516  -28.7765    0.0000 C   0  0
   30.5166  -30.5428    0.0000 N   0  0
   28.5810  -29.5423    0.0000 C   0  0  1  0  0  0
   29.5659  -27.2692    0.0000 C   0  0
   33.1382  -29.2772    0.0000 C   0  0
   29.1945  -30.7516    0.0000 C   0  0
   27.1534  -28.5619    0.0000 C   0  0
   27.0919  -26.7225    0.0000 C   0  0
   28.4119  -26.5936    0.0000 C   0  0
   34.2855  -28.5970    0.0000 C   0  0  2  0  0  0
   33.4192  -30.5824    0.0000 N   0  0
   29.2003  -33.1978    0.0000 C   0  0
   25.7176  -29.1077    0.0000 C   0  0
   28.4287  -25.2650    0.0000 C   0  0
   35.2872  -29.4859    0.0000 C   0  0
   34.2799  -27.2468    0.0000 C   0  0
   33.0303  -27.5428    0.0000 C   0  0
   34.7469  -30.7064    0.0000 C   0  0
   25.7200  -30.6094    0.0000 O   0  0
   24.4233  -28.4931    0.0000 O   0  0
   27.2872  -24.5898    0.0000 O   0  0
   29.5940  -24.6082    0.0000 O   0  0
   36.6206  -29.4804    0.0000 C   0  0
   35.4396  -26.5767    0.0000 C   0  0
   35.2479  -31.9439    0.0000 C   0  0
   28.5810  -34.4031    0.0000 C   0  0  1  0  0  0
   30.5111  -33.3957    0.0000 N   0  0
   37.2793  -28.3150    0.0000 C   0  0
   35.4396  -25.2490    0.0000 O   0  0
   36.5980  -27.2411    0.0000 O   0  0
   34.7130  -33.1757    0.0000 C   0  0  1  0  0  0
   29.5434  -35.3257    0.0000 C   0  0  2  0  0  0
   27.2702  -34.6162    0.0000 C   0  0
   30.7244  -34.7178    0.0000 C   0  0
   38.6183  -28.3037    0.0000 C   0  0
   35.2929  -34.3975    0.0000 C   0  0
   33.3910  -33.3619    0.0000 N   0  0
   29.5321  -36.6648    0.0000 C   0  0
   26.8033  -35.8593    0.0000 C   0  0
   31.9516  -35.1734    0.0000 C   0  0
   39.2761  -27.1452    0.0000 O   0  0
   39.2929  -29.4634    0.0000 O   0  0
   34.3194  -35.3033    0.0000 C   0  0
   36.5810  -34.0432    0.0000 C   0  0
   33.1495  -34.6726    0.0000 C   0  0
   28.3623  -37.3336    0.0000 C   0  0
   25.4926  -36.0850    0.0000 O   0  0
   27.6469  -36.8893    0.0000 O   0  0
   34.3195  -36.5422    0.0000 C   0  0
   37.5265  -34.9704    0.0000 C   0  0
   28.3567  -38.6783    0.0000 C   0  0
   35.4105  -37.0859    0.0000 C   0  0
   38.8147  -34.6220    0.0000 O   0  0
   37.1948  -36.2712    0.0000 O   0  0
   27.2026  -39.3370    0.0000 O   0  0
   29.5038  -39.3483    0.0000 O   0  0
   35.4119  -38.1808    0.0000 C   0  0
   34.3895  -39.2046    0.0000 O   0  0
   36.7064  -38.5891    0.0000 O   0  0
   31.8725  -32.0349    0.0000 Co  0  0
   30.7693  -36.7657    0.0000 C   0  0
   36.0097  -32.8188    0.0000 C   0  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 14 28  1  0
 14 29  1  0
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 46 52  1  0
 48 53  1  0
 51 54  1  0
 52 55  1  0
 52 56  2  0
 53 57  1  0
 53 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  2  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 63  1  1
  1  4  1  0
  2  5  1  0
 33 64  1  6
  4 62  1  0
 62 39  1  0
M  END
> <Source_Id>
C16243

> <Synonyms>
Cobalt-precorrin 5B

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 5B

> <Canonical_Smiles>
C[C@@]1(CCC(=O)O)[C@@H](CC(=O)O)\C\2=C/3\N4[Co]N5\C(=C/C1=N2)\C(=C(CC(=O)O)[C@]5(C)CC6=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N6)\C=C/4\[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)CCC(=O)O

> <MMDid>
11656

> <Molecular_Formula>
C43H50CoN4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.2553862

$$$$

  SciTegic01210910592D

 66 70  0  0  1  0            999 V2000
   30.7137  -29.2181    0.0000 C   0  0
   29.5460  -28.5957    0.0000 C   0  0  2  0  0  0
   31.9214  -28.7677    0.0000 C   0  0
   30.5028  -30.5139    0.0000 N   0  0
   28.5891  -29.5248    0.0000 C   0  0  1  0  0  0
   29.5629  -27.2776    0.0000 C   0  0
   33.0945  -29.2628    0.0000 C   0  0
   29.1958  -30.7202    0.0000 C   0  0  2  0  0  0
   26.7736  -28.7576    0.0000 C   0  0
   27.6494  -26.9392    0.0000 C   0  0
   28.4220  -26.6097    0.0000 C   0  0
   34.2286  -28.5902    0.0000 C   0  0  2  0  0  0
   33.3723  -30.5531    0.0000 N   0  0
   29.2014  -33.1385    0.0000 C   0  0  1  0  0  0
   25.7584  -29.2973    0.0000 C   0  0
   28.4387  -25.2963    0.0000 C   0  0
   35.2189  -29.4690    0.0000 C   0  0
   34.2231  -27.2554    0.0000 C   0  0
   35.4807  -28.0199    0.0000 C   0  0
   34.6849  -30.6755    0.0000 C   0  0
   25.7608  -30.5124    0.0000 O   0  0
   24.4791  -28.6897    0.0000 O   0  0
   27.3101  -24.6288    0.0000 O   0  0
   29.5907  -24.6469    0.0000 O   0  0
   36.5371  -29.4635    0.0000 C   0  0
   35.3695  -26.5930    0.0000 C   0  0
   35.1799  -31.8989    0.0000 C   0  0
   28.5891  -34.3301    0.0000 C   0  0  1  0  0  0
   30.4973  -33.3342    0.0000 N   0  0
   37.1884  -28.3114    0.0000 C   0  0
   35.3695  -25.2804    0.0000 O   0  0
   36.8314  -26.6029    0.0000 O   0  0
   34.6514  -33.1168    0.0000 C   0  0  1  0  0  0
   29.5405  -35.2422    0.0000 C   0  0  2  0  0  0
   27.2932  -34.5408    0.0000 C   0  0
   30.7082  -34.6412    0.0000 C   0  0
   38.5120  -28.3003    0.0000 C   0  0
   35.2246  -34.3246    0.0000 C   0  0
   33.3443  -33.3007    0.0000 N   0  0
   29.5294  -36.5661    0.0000 C   0  0
   26.8317  -35.7697    0.0000 C   0  0
   31.9214  -35.0916    0.0000 C   0  0
   39.1623  -27.1549    0.0000 O   0  0
   39.1789  -29.4466    0.0000 O   0  0
   34.2620  -35.2200    0.0000 C   0  0
   36.5586  -34.3585    0.0000 C   0  0
   33.1056  -34.5967    0.0000 C   0  0
   28.3730  -37.2273    0.0000 C   0  0
   25.5359  -35.9929    0.0000 O   0  0
   27.6657  -36.7881    0.0000 O   0  0
   34.2622  -36.2428    0.0000 C   0  0
   28.3674  -38.5567    0.0000 C   0  0
   35.2735  -36.7130    0.0000 C   0  0
   27.2265  -39.2079    0.0000 O   0  0
   29.5015  -39.2191    0.0000 O   0  0
   35.7467  -37.8627    0.0000 C   0  0
   35.0726  -39.2791    0.0000 O   0  0
   37.2352  -37.8621    0.0000 O   0  0
   31.8431  -31.9889    0.0000 Co  0  3
   30.6909  -37.3929    0.0000 C   0  0
   35.9333  -32.7639    0.0000 C   0  0
   27.4430  -31.5981    0.0000 C   0  0
   31.8797  -27.4338    0.0000 C   0  0
   37.2269  -35.5865    0.0000 C   0  0
   38.6116  -35.6216    0.0000 O   0  0
   36.4856  -36.7987    0.0000 O   0  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 14 28  1  0
 14 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
 38 46  1  0
 39 47  2  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  0
 48 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
  5  8  1  0
 17 20  2  0
 34 36  1  0
 42 47  1  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
 33 61  1  6
  4 59  1  0
  8 62  1  6
  2  6  1  6
  3  7  1  0
  3 63  1  0
 46 64  1  0
 64 65  1  0
 64 66  2  0
M  CHG  1  59   1
M  END
> <Source_Id>
C16244

> <Synonyms>
Cobalt-precorrin 7

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cobalt-precorrin 7

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]3N=C(CC4=N[C@@](C)(CC5=C(CCC(=O)O)[C@](C)(CC(=O)O)C1=N5)C(=C4CCC(=O)O)CC(=O)O)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co+]

> <MMDid>
11657

> <Molecular_Formula>
C45H57CoN4O16

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
968.3107102

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   31.4415  -35.0813    0.0000 C   0  0
   32.6325  -35.7819    0.0000 C   0  0  1  0  0  0
   33.8936  -35.0813    0.0000 C   0  0  2  0  0  0
   35.0846  -35.7819    0.0000 C   0  0  1  0  0  0
   36.2756  -35.0813    0.0000 C   0  0  1  0  0  0
   37.5366  -35.7819    0.0000 C   0  0
   38.7276  -35.0813    0.0000 O   0  0
   32.6325  -37.1830    0.0000 O   0  0
   33.8936  -33.6801    0.0000 O   0  0
   35.0846  -37.1830    0.0000 O   0  0
   36.2756  -33.6801    0.0000 O   0  0
   37.5366  -37.1830    0.0000 O   0  0
   30.2505  -35.7819    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  6
  6 12  2  0
  1 13  2  0
M  END
> <Source_Id>
C16245

> <Synonyms>
D-Glucuronic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Glucuronic acid

> <Canonical_Smiles>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O

> <MMDid>
11658

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   27.2302  -20.1528    0.0000 C   0  0
   26.0192  -20.8514    0.0000 C   0  0
   28.4477  -20.8514    0.0000 C   0  0
   27.2239  -18.7624    0.0000 C   0  0
   26.0192  -22.2610    0.0000 C   0  0
   28.4477  -22.2610    0.0000 C   0  0
   28.4284  -18.0639    0.0000 N   0  0
   26.0127  -18.0702    0.0000 O   0  0
   27.2302  -22.9724    0.0000 C   0  0
   24.8080  -22.9530    0.0000 Br  0  0
   29.6587  -22.9530    0.0000 Br  0  0
   27.2239  -24.3692    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C16246

> <Synonyms>
3,5-Dibromo-4-hydroxybenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-Dibromo-4-hydroxybenzamide

> <Canonical_Smiles>
NC(=O)c1cc(Br)c(O)c(Br)c1

> <MMDid>
11659

> <Molecular_Formula>
C7H5Br2NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.8687042

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   27.2302  -20.1528    0.0000 C   0  0
   26.0192  -20.8514    0.0000 C   0  0
   28.4477  -20.8514    0.0000 C   0  0
   26.0192  -22.2610    0.0000 C   0  0
   28.4477  -22.2610    0.0000 C   0  0
   27.2302  -22.9724    0.0000 C   0  0
   24.8080  -22.9530    0.0000 Br  0  0
   29.6587  -22.9530    0.0000 Br  0  0
   27.2239  -24.3692    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  5  6  1  0
M  END
> <Source_Id>
C16247

> <Synonyms>
2,6-Dibromophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dibromophenol

> <Canonical_Smiles>
Oc1c(Br)cccc1Br

> <MMDid>
11660

> <Molecular_Formula>
C6H4Br2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.8628902

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   27.2526  -19.1375    0.0000 C   0  0
   26.0437  -19.8349    0.0000 C   0  0
   28.4679  -19.8349    0.0000 C   0  0
   26.0437  -21.2421    0.0000 C   0  0
   28.4679  -21.2421    0.0000 C   0  0
   27.2526  -21.9522    0.0000 C   0  0
   24.8346  -21.9329    0.0000 Br  0  0
   29.6768  -21.9329    0.0000 Br  0  0
   27.2463  -23.3466    0.0000 O   0  0
   27.2514  -17.7102    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  5  6  1  0
  1 10  1  0
M  END
> <Source_Id>
C16248

> <Synonyms>
2,6-Dibromohydroquinone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Dibromohydroquinone

> <Canonical_Smiles>
Oc1cc(Br)c(O)c(Br)c1

> <MMDid>
11661

> <Molecular_Formula>
C6H4Br2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.8578052

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   26.6584  -22.6039    0.0000 C   0  0
   25.4396  -21.8983    0.0000 C   0  0
   27.8715  -21.8983    0.0000 C   0  0
   26.6584  -24.0095    0.0000 O   0  0
   25.4396  -20.4986    0.0000 C   0  0
   29.0788  -22.5922    0.0000 C   0  0
   26.6584  -19.7987    0.0000 C   0  0
   24.2265  -19.7987    0.0000 Br  0  0
   30.2860  -21.8924    0.0000 O   0  0
   29.0845  -23.9862    0.0000 O   0  0
   26.6584  -18.3990    0.0000 O   0  0
   27.8656  -20.4986    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
M  END
> <Source_Id>
C16249

> <Synonyms>
2-Bromomaleylacetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Bromomaleylacetate

> <Canonical_Smiles>
OC(=O)CC(=O)\C=C(\Br)/C(=O)O

> <MMDid>
11662

> <Molecular_Formula>
C6H5BrO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.9320376

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   27.2279  -16.3780    0.0000 C   0  0
   27.2279  -17.7778    0.0000 C   0  0
   28.5593  -18.2104    0.0000 N   0  0
   29.3821  -17.0779    0.0000 C   0  0
   28.5593  -15.9454    0.0000 N   0  0
   26.0156  -15.6781    0.0000 N   0  0
   24.8033  -16.3780    0.0000 N   0  0
   24.8033  -17.7778    0.0000 N   0  0
   26.0156  -18.4777    0.0000 C   0  0
   26.0156  -19.8774    0.0000 O   0  0
   23.5723  -15.6671    0.0000 N   0  0
   22.3672  -16.3627    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  2  0
  8  9  1  0
  2  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
M  END
> <Source_Id>
C16250

> <Synonyms>
MTIC

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MTIC

> <Canonical_Smiles>
CNN=Nc1[nH]cnc1C(=O)N

> <MMDid>
11663

> <Molecular_Formula>
C5H8N6O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.075959

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   31.3526  -23.9933    0.0000 C   0  0
   31.3526  -25.3660    0.0000 C   0  0  2  0  0  0
   32.5413  -26.0524    0.0000 C   0  0
   33.7303  -25.3660    0.0000 C   0  0  1  0  0  0
   33.7303  -23.9933    0.0000 C   0  0  2  0  0  0
   32.5413  -23.3068    0.0000 C   0  0
   34.9190  -26.0524    0.0000 C   0  0
   36.1075  -25.3660    0.0000 C   0  0
   36.1075  -23.9933    0.0000 C   0  0  2  0  0  0
   34.9190  -23.3068    0.0000 C   0  0  2  0  0  0
   37.2964  -23.3068    0.0000 C   0  0
   37.2964  -21.9343    0.0000 C   0  0  2  0  0  0
   36.1075  -21.2480    0.0000 C   0  0
   34.9190  -21.9343    0.0000 C   0  0
   39.6741  -23.3068    0.0000 C   0  0
   39.6741  -21.9343    0.0000 C   0  0
   38.4852  -21.2480    0.0000 C   0  0  2  0  0  0
   38.4852  -19.8753    0.0000 C   0  0  1  0  0  0
   39.6780  -19.1867    0.0000 C   0  0  2  0  0  0
   40.8520  -19.8648    0.0000 C   0  0
   42.0151  -19.1931    0.0000 C   0  0  2  0  0  0
   43.1837  -19.8682    0.0000 C   0  0
   43.1837  -21.2477    0.0000 C   0  0
   33.7303  -22.6205    0.0000 C   0  0
   37.2964  -20.5620    0.0000 C   0  0
   37.2964  -19.1889    0.0000 C   0  0
   44.3723  -19.1817    0.0000 C   0  0
   39.6781  -17.7841    0.0000 O   0  0
   30.1569  -26.0560    0.0000 O   0  0
   42.0153  -17.7801    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  1  6
 21 30  1  1
M  END
> <Source_Id>
C16251

> <Synonyms>
3-epi-6-Deoxocathasterone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-epi-6-Deoxocathasterone

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11664

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   31.3528  -24.3434    0.0000 C   0  0
   31.3528  -25.7161    0.0000 C   0  0
   32.5415  -26.4025    0.0000 C   0  0
   33.7304  -25.7161    0.0000 C   0  0
   33.7304  -24.3434    0.0000 C   0  0  2  0  0  0
   32.5415  -23.6570    0.0000 C   0  0
   34.9191  -26.4025    0.0000 C   0  0
   36.1077  -25.7161    0.0000 C   0  0
   36.1077  -24.3434    0.0000 C   0  0  2  0  0  0
   34.9191  -23.6570    0.0000 C   0  0  2  0  0  0
   37.2966  -23.6570    0.0000 C   0  0
   37.2966  -22.2845    0.0000 C   0  0  2  0  0  0
   36.1077  -21.5982    0.0000 C   0  0
   34.9191  -22.2845    0.0000 C   0  0
   39.6743  -23.6570    0.0000 C   0  0
   39.6743  -22.2845    0.0000 C   0  0
   38.4854  -21.5982    0.0000 C   0  0
   38.4854  -20.2255    0.0000 C   0  0  1  0  0  0
   39.6782  -19.5369    0.0000 C   0  0  2  0  0  0
   40.8522  -20.2150    0.0000 C   0  0  1  0  0  0
   42.0153  -19.5433    0.0000 C   0  0  2  0  0  0
   43.1839  -20.2184    0.0000 C   0  0
   43.1839  -21.5979    0.0000 C   0  0
   33.7304  -22.9707    0.0000 C   0  0
   37.2966  -20.9122    0.0000 C   0  0
   37.2966  -19.5391    0.0000 C   0  0
   44.3725  -19.5319    0.0000 C   0  0
   39.6783  -18.1343    0.0000 O   0  0
   30.1570  -26.4063    0.0000 O   0  0
   42.0156  -18.1301    0.0000 C   0  0
   40.8519  -21.6297    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  2  0
 21 30  1  1
 20 31  1  1
M  END
> <Source_Id>
C16252

> <Synonyms>
(22R,23R)-22,23-Dihydroxycampesterol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22R,23R)-22,23-Dihydroxycampesterol

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11665

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   31.3535  -24.3442    0.0000 C   0  0
   31.3535  -25.7169    0.0000 C   0  0  1  0  0  0
   32.5423  -26.4033    0.0000 C   0  0
   33.7312  -25.7169    0.0000 C   0  0
   33.7312  -24.3442    0.0000 C   0  0  2  0  0  0
   32.5423  -23.6578    0.0000 C   0  0
   34.9199  -26.4033    0.0000 C   0  0
   36.1086  -25.7169    0.0000 C   0  0
   36.1086  -24.3442    0.0000 C   0  0  2  0  0  0
   34.9199  -23.6578    0.0000 C   0  0  2  0  0  0
   37.2975  -23.6578    0.0000 C   0  0
   37.2975  -22.2851    0.0000 C   0  0  2  0  0  0
   36.1086  -21.5988    0.0000 C   0  0
   34.9199  -22.2851    0.0000 C   0  0
   39.6752  -23.6578    0.0000 C   0  0
   39.6752  -22.2851    0.0000 C   0  0
   38.4863  -21.5988    0.0000 C   0  0  2  0  0  0
   38.4863  -20.2261    0.0000 C   0  0  1  0  0  0
   39.6791  -19.5375    0.0000 C   0  0  2  0  0  0
   40.8532  -20.2156    0.0000 C   0  0  1  0  0  0
   42.0163  -19.5439    0.0000 C   0  0  2  0  0  0
   43.1849  -20.2190    0.0000 C   0  0
   43.1849  -21.5985    0.0000 C   0  0
   33.7312  -22.9715    0.0000 C   0  0
   37.2975  -20.9128    0.0000 C   0  0
   37.2975  -19.5397    0.0000 C   0  0
   44.3736  -19.5325    0.0000 C   0  0
   39.6792  -18.1348    0.0000 O   0  0
   30.1588  -26.4065    0.0000 O   0  0
   42.0166  -18.1301    0.0000 C   0  0
   40.8529  -21.6297    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
 11 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  1
 12 25  1  1
 18 26  1  6
 22 27  1  0
 19 28  1  1
  2 29  1  1
 21 30  1  1
 20 31  1  1
M  END
> <Source_Id>
C16253

> <Synonyms>
(22R,23R)-22,23-Dihydroxy-campest-4-en-3-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22R,23R)-22,23-Dihydroxy-campest-4-en-3-one

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11666

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 59 62  0  0  1  0            999 V2000
   24.6066  -17.8814    0.0000 N   0  0
   24.0570  -20.0798    0.0000 C   0  0  1  0  0  0
   22.3395  -17.8814    0.0000 C   0  0
   24.6066  -16.5760    0.0000 C   0  0
   23.6447  -21.2477    0.0000 C   0  0  1  0  0  0
   23.0264  -19.3241    0.0000 O   0  0
   22.3395  -16.5760    0.0000 C   0  0
   21.2402  -18.4997    0.0000 N   0  0
   23.5073  -15.9578    0.0000 N   0  0
   22.4082  -21.2477    0.0000 C   0  0  1  0  0  0
   24.4005  -22.2783    0.0000 O   0  0
   21.9959  -20.0111    0.0000 C   0  0  1  0  0  0
   21.2402  -15.9578    0.0000 C   0  0
   20.1410  -17.8814    0.0000 C   0  0
   21.7211  -22.1409    0.0000 O   0  0
   20.7593  -19.6676    0.0000 C   0  0
   20.1410  -16.5760    0.0000 N   0  0
   21.2402  -14.6524    0.0000 N   0  0
   20.3470  -22.1409    0.0000 P   0  0
   19.0418  -20.4921    0.0000 O   0  0
   20.3450  -20.9730    0.0000 O   0  0
   19.1105  -22.1409    0.0000 O   0  0
   20.3470  -23.4461    0.0000 O   0  0
   17.0495  -20.4921    0.0000 P   0  0
   17.0495  -23.1714    0.0000 O   0  0
   17.0495  -19.2554    0.0000 O   0  0
   15.6755  -20.4921    0.0000 O   0  0
   17.0495  -25.7820    0.0000 P   0  0
   18.3547  -25.7820    0.0000 O   0  0
   17.0506  -27.2935    0.0000 O   0  0
   15.7442  -25.7820    0.0000 O   0  0
   19.4540  -25.0950    0.0000 C   0  0
   20.5532  -25.7820    0.0000 C   0  0
   21.6524  -25.0950    0.0000 C   0  0
   20.5532  -26.8812    0.0000 C   0  0
   20.5532  -24.4767    0.0000 C   0  0
   22.7516  -25.7820    0.0000 C   0  0
   21.6524  -23.8584    0.0000 O   0  0
   23.8508  -25.0950    0.0000 N   0  0
   22.7516  -27.0186    0.0000 O   0  0
   24.9500  -25.7820    0.0000 C   0  0
   26.0493  -25.0950    0.0000 C   0  0
   27.1484  -25.7820    0.0000 C   0  0
   28.2477  -25.0950    0.0000 N   0  0
   27.1484  -27.0186    0.0000 O   0  0
   29.3469  -25.7820    0.0000 C   0  0
   30.4461  -25.0950    0.0000 C   0  0
   31.5453  -25.7820    0.0000 S   0  0
   32.7466  -25.0575    0.0000 C   0  0
   33.9555  -25.7554    0.0000 C   0  0  1  0  0  0
   35.1643  -25.0575    0.0000 C   0  0
   32.7333  -23.6616    0.0000 O   0  0
   36.3595  -25.7477    0.0000 C   0  0
   33.9556  -27.1600    0.0000 O   0  0
   36.3595  -27.1597    0.0000 C   0  0
   37.5720  -27.8596    0.0000 C   0  0
   38.7844  -27.1595    0.0000 C   0  0
   38.7843  -25.7475    0.0000 C   0  0
   37.5719  -25.0476    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  0
  8 14  2  0
 10 15  1  6
 12 16  1  1
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 12  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 51 53  1  0
 50 54  1  1
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 53 59  1  0
M  END
> <Source_Id>
C16257

> <Synonyms>
(R)-Phenyllactyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-Phenyllactyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc4ccccc4

> <MMDid>
11667

> <Molecular_Formula>
C30H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.167645

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   26.5205  -22.7692    0.0000 C   0  0  1  0  0  0
   27.7073  -22.0885    0.0000 C   0  0  1  0  0  0
   25.3395  -22.0826    0.0000 C   0  0  1  0  0  0
   26.5030  -24.1423    0.0000 C   0  0  1  0  0  0
   27.7249  -20.7445    0.0000 C   0  0  1  0  0  0
   30.0405  -22.1176    0.0000 C   0  0
   24.1408  -22.7518    0.0000 C   0  0  2  0  0  0
   25.3568  -20.7154    0.0000 C   0  0
   25.3218  -24.8231    0.0000 C   0  0
   27.6900  -24.9973    0.0000 O   0  0
   28.9001  -20.0871    0.0000 C   0  0  2  0  0  0
   26.5379  -20.0173    0.0000 C   0  0  2  0  0  0
   28.0212  -19.3830    0.0000 C   0  0
   30.0521  -20.7737    0.0000 C   0  0
   24.1350  -24.1074    0.0000 C   0  0  1  0  0  0
   22.9713  -22.0710    0.0000 C   0  0
   24.1641  -21.3787    0.0000 C   0  0
   28.9176  -18.7256    0.0000 C   0  0  1  0  0  0
   25.0737  -19.4227    0.0000 O   0  0
   22.9480  -24.7939    0.0000 C   0  0
   21.7728  -22.7402    0.0000 C   0  0
   30.1044  -18.0564    0.0000 C   0  0
   28.0212  -17.6788    0.0000 C   0  0
   21.7553  -24.1250    0.0000 C   0  0  1  0  0  0
   31.2798  -18.7547    0.0000 C   0  0
   20.8241  -24.9973    0.0000 O   0  0
   32.4726  -18.0914    0.0000 C   0  0
   33.6421  -18.7895    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  1
 21 24  1  0
M  END
> <Source_Id>
C16258
LMST04010301

> <Synonyms>
Petromyzonol
 5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol
LMST04010301

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Petromyzonol

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11668

> <Molecular_Formula>
C24H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.30831

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   26.5705  -22.3420    0.0000 C   0  0  1  0  0  0
   27.8233  -21.6636    0.0000 C   0  0  1  0  0  0
   25.3935  -21.6577    0.0000 C   0  0  1  0  0  0
   26.6231  -23.7104    0.0000 C   0  0  1  0  0  0
   27.7709  -20.3241    0.0000 C   0  0  1  0  0  0
   30.0786  -21.6926    0.0000 C   0  0
   24.1989  -22.3246    0.0000 C   0  0  2  0  0  0
   25.4108  -20.2951    0.0000 C   0  0
   25.3759  -24.3889    0.0000 C   0  0
   27.7361  -24.5625    0.0000 O   0  0
   28.9421  -19.6690    0.0000 C   0  0  2  0  0  0
   26.5879  -19.5994    0.0000 C   0  0  2  0  0  0
   28.0662  -18.9673    0.0000 C   0  0
   30.0902  -20.3532    0.0000 C   0  0
   24.1931  -23.6756    0.0000 C   0  0  1  0  0  0
   23.0334  -21.6461    0.0000 C   0  0
   24.2221  -20.9562    0.0000 C   0  0
   28.8895  -18.3121    0.0000 C   0  0  1  0  0  0
   25.1287  -19.0068    0.0000 O   0  0
   23.0102  -24.3598    0.0000 C   0  0
   21.8389  -22.3131    0.0000 C   0  0
   30.1423  -17.6452    0.0000 C   0  0
   28.0662  -17.2688    0.0000 C   0  0
   21.8215  -23.6932    0.0000 C   0  0  1  0  0  0
   31.3137  -18.3411    0.0000 C   0  0
   20.8935  -24.5625    0.0000 O   0  0
   32.5025  -17.6800    0.0000 C   0  0
   33.6680  -18.3758    0.0000 O   0  0
   35.0680  -18.3758    0.0000 S   0  0
   35.0680  -16.9758    0.0000 O   0  0
   36.4680  -18.3758    0.0000 O   0  0
   35.0680  -19.7758    0.0000 O   0  0
  1  2  1  6
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  4 10  1  6
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  1
 11 18  1  0
 12 19  1  6
 15 20  1  1
 16 21  1  0
 18 22  1  0
 18 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  6
 25 27  1  0
 27 28  1  0
  8 12  1  0
  9 15  1  0
 11 14  1  1
 21 24  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
M  END
> <Source_Id>
C16259

> <Synonyms>
Petromyzonol 24-sulfate
 5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Petromyzonol 24-sulfate

> <Canonical_Smiles>
C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11669

> <Molecular_Formula>
C24H42O7S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.265126

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   20.7855  -22.9496    0.0000 C   0  0
   20.7855  -24.3117    0.0000 C   0  0  2  0  0  0
   21.9650  -24.9928    0.0000 C   0  0
   23.1447  -24.3117    0.0000 C   0  0  2  0  0  0
   23.1447  -22.9496    0.0000 C   0  0  2  0  0  0
   21.9650  -22.2686    0.0000 C   0  0
   24.3243  -24.9928    0.0000 C   0  0
   25.5038  -24.3117    0.0000 C   0  0  2  0  0  0
   25.5038  -22.9496    0.0000 C   0  0  2  0  0  0
   24.3243  -22.2686    0.0000 C   0  0  2  0  0  0
   26.6835  -22.2686    0.0000 C   0  0  1  0  0  0
   26.6835  -20.9065    0.0000 C   0  0  2  0  0  0
   25.5038  -20.2255    0.0000 C   0  0  2  0  0  0
   24.3243  -20.9065    0.0000 C   0  0
   29.0427  -22.2686    0.0000 C   0  0
   29.0427  -20.9065    0.0000 C   0  0
   27.8631  -20.2255    0.0000 C   0  0  2  0  0  0
   19.6059  -24.9928    0.0000 O   0  0
   26.6690  -24.9845    0.0000 O   0  0
   24.8228  -18.7954    0.0000 O   0  0
   23.1447  -21.5876    0.0000 C   0  0
   27.8631  -18.8634    0.0000 C   0  0  2  0  0  0
   26.5512  -17.5717    0.0000 C   0  0
   29.0466  -18.1800    0.0000 C   0  0
   30.2117  -18.8529    0.0000 C   0  0
   31.3659  -18.1865    0.0000 C   0  0  2  0  0  0
   32.5254  -18.8562    0.0000 C   0  0
   33.6824  -18.1882    0.0000 C   0  0
   31.3661  -16.8205    0.0000 O   0  0
   26.6835  -19.5444    0.0000 C   0  0
   32.5254  -20.2252    0.0000 C   0  0
   33.6855  -20.8952    0.0000 O   0  0
   34.8405  -18.8570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
  2 18  1  6
  8 19  1  6
 13 20  1  6
  5 21  1  1
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  1
 12 30  1  1
 27 31  1  0
 31 32  1  0
 28 33  1  0
M  END
> <Source_Id>
C16260

> <Synonyms>
Scymnol
 5beta-Scymnol
 5beta-Cholestane-3alpha,7alpha,12alpha,24,26,27-hexol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Scymnol

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11670

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
   20.7856  -22.9497    0.0000 C   0  0
   20.7856  -24.3118    0.0000 C   0  0  2  0  0  0
   21.9651  -24.9929    0.0000 C   0  0
   23.1448  -24.3118    0.0000 C   0  0  2  0  0  0
   23.1448  -22.9497    0.0000 C   0  0  2  0  0  0
   21.9651  -22.2687    0.0000 C   0  0
   24.3244  -24.9929    0.0000 C   0  0
   25.5039  -24.3118    0.0000 C   0  0  2  0  0  0
   25.5039  -22.9497    0.0000 C   0  0  2  0  0  0
   24.3244  -22.2687    0.0000 C   0  0  2  0  0  0
   26.6836  -22.2687    0.0000 C   0  0  1  0  0  0
   26.6836  -20.9066    0.0000 C   0  0  2  0  0  0
   25.5039  -20.2256    0.0000 C   0  0  2  0  0  0
   24.3244  -20.9066    0.0000 C   0  0
   29.0428  -22.2687    0.0000 C   0  0
   29.0428  -20.9066    0.0000 C   0  0
   27.8632  -20.2256    0.0000 C   0  0  2  0  0  0
   19.6060  -24.9929    0.0000 O   0  0
   26.6691  -24.9846    0.0000 O   0  0
   24.8229  -18.7955    0.0000 O   0  0
   23.1448  -21.5877    0.0000 C   0  0
   27.8632  -18.8635    0.0000 C   0  0  2  0  0  0
   26.5513  -17.5718    0.0000 C   0  0
   29.0467  -18.1801    0.0000 C   0  0
   30.2118  -18.8530    0.0000 C   0  0
   31.3660  -18.1866    0.0000 C   0  0  2  0  0  0
   32.5255  -18.8563    0.0000 C   0  0
   33.6825  -18.1883    0.0000 C   0  0
   31.3662  -16.8206    0.0000 O   0  0
   26.6836  -19.5445    0.0000 C   0  0
   32.5255  -20.2253    0.0000 C   0  0
   33.6856  -20.8953    0.0000 O   0  0
   34.8406  -18.8571    0.0000 O   0  0
   36.2406  -18.8571    0.0000 S   0  0
   37.6406  -18.8571    0.0000 O   0  0
   36.2406  -20.2571    0.0000 O   0  0
   36.2406  -17.4571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 17 16  1  1
 12 17  1  0
  2 18  1  6
  8 19  1  6
 13 20  1  6
  5 21  1  1
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  1
 12 30  1  1
 27 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
M  END
> <Source_Id>
C16261

> <Synonyms>
5beta-Scymnol sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5beta-Scymnol sulfate

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(CO)COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11671

> <Molecular_Formula>
C27H48O9S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.301906

$$$$

  SciTegic01210910592D

 16 18  0  0  1  0            999 V2000
   23.7381  -21.2234    0.0000 C   0  0
   23.7381  -19.8849    0.0000 C   0  0
   24.8758  -19.2156    0.0000 C   0  0
   26.0805  -19.8849    0.0000 C   0  0
   26.0805  -21.2234    0.0000 C   0  0
   24.8758  -21.8926    0.0000 C   0  0
   28.3559  -19.8849    0.0000 C   0  0
   28.3559  -21.2234    0.0000 C   0  0  1  0  0  0
   27.2182  -21.8926    0.0000 C   0  0
   29.5606  -19.2156    0.0000 C   0  0
   30.6983  -19.8849    0.0000 C   0  0
   30.6983  -21.2234    0.0000 C   0  0
   29.5606  -21.8926    0.0000 C   0  0  1  0  0  0
   27.2182  -23.2311    0.0000 O   0  0
   28.3559  -22.6234    0.0000 O   0  0
   29.5783  -23.7295    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  1  0
  9 14  2  0
  8 15  1  1
 13 16  1  1
M  END
> <Source_Id>
C16262

> <Synonyms>
1-Hydro-1,1a-dihydroxy-9-fluorenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Hydro-1,1a-dihydroxy-9-fluorenone

> <Canonical_Smiles>
O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O

> <MMDid>
11672

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
   12.8100  -11.0600    0.0000 C   0  0
   14.2100  -11.0600    0.0000 C   0  0
   14.9100   -9.8476    0.0000 C   0  0
   14.2100   -8.6351    0.0000 C   0  0
   12.8100   -8.6351    0.0000 C   0  0
   12.1100   -9.8476    0.0000 C   0  0
   16.3098   -9.8476    0.0000 C   0  0
   17.0197  -11.0768    0.0000 C   0  0
   18.4197  -11.0766    0.0000 C   0  0
   19.1196   -9.8641    0.0000 C   0  0
   18.4097   -8.6349    0.0000 C   0  0
   17.0097   -8.6351    0.0000 C   0  0
   16.3246  -12.2808    0.0000 O   0  0
   19.1102  -12.2723    0.0000 O   0  0
   14.9210   -7.4040    0.0000 C   0  0
   16.3099   -7.4043    0.0000 O   0  0
   14.2254   -6.1988    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Source_Id>
C16263
3-2-CARBOXYPHENYLCATECHOL

> <Synonyms>
2,3-Dihydroxy-2'-carboxybiphenyl
3-2-carboxyphenylcatechol

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-Dihydroxy-2'-carboxybiphenyl

> <Canonical_Smiles>
OC(=O)c1ccccc1c2cccc(O)c2O

> <MMDid>
11673

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   24.4240  -23.0248    0.0000 C   0  0
   25.8233  -23.0248    0.0000 C   0  0
   26.5230  -21.8130    0.0000 C   0  0
   25.8233  -20.6010    0.0000 C   0  0
   24.4240  -20.6010    0.0000 C   0  0
   23.7243  -21.8130    0.0000 C   0  0
   27.9221  -21.8130    0.0000 C   0  0
   28.6317  -23.0416    0.0000 O   0  0
   30.7306  -21.8294    0.0000 C   0  0
   30.0210  -20.6008    0.0000 C   0  0
   28.6217  -20.6010    0.0000 C   0  0
   26.5340  -19.3705    0.0000 C   0  0
   27.9222  -19.3708    0.0000 O   0  0
   25.8387  -18.1659    0.0000 O   0  0
   32.1300  -21.8293    0.0000 C   0  0
   32.8347  -23.0497    0.0000 O   0  0
   32.8253  -20.6249    0.0000 C   0  0
   34.2298  -20.6247    0.0000 O   0  0
   32.1371  -19.4335    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  3  7  1  0
  7  8  2  0
  9 10  1  0
 10 11  2  0
  7 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Source_Id>
C16264

> <Synonyms>
2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate

> <Canonical_Smiles>
OC(=O)\C(=C/C=C\C(=O)c1ccccc1C(=O)O)\O

> <MMDid>
11674

> <Molecular_Formula>
C13H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.04774

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   34.8546  -22.3883    0.0000 C   0  0  2  0  0  0
   33.6458  -23.0819    0.0000 C   0  0  2  0  0  0
   34.8546  -21.0012    0.0000 C   0  0  3  0  0  0
   36.4770  -23.1136    0.0000 N   0  0
   32.4496  -22.3883    0.0000 C   0  0  2  0  0  0
   33.6458  -24.4626    0.0000 O   0  0
   33.6458  -20.3078    0.0000 O   0  0
   36.0573  -20.3078    0.0000 O   0  0
   37.6733  -22.4202    0.0000 C   0  0
   32.4496  -21.0012    0.0000 C   0  0  2  0  0  0
   31.2596  -23.0819    0.0000 O   0  0
   38.8695  -23.1136    0.0000 C   0  0
   37.6670  -21.0332    0.0000 O   0  0
   31.2596  -20.3141    0.0000 C   0  0
   30.0629  -20.2915    0.0000 O   0  0
   29.8543  -23.0819    0.0000 S   0  0
   29.8543  -21.6766    0.0000 O   0  0
   28.4490  -23.0819    0.0000 O   0  0
   29.8543  -24.4872    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  4
  4  9  1  0
  5 10  1  0
  5 11  1  1
  9 12  1  0
  9 13  2  0
 10 14  1  1
 14 15  1  0
  7 10  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <Source_Id>
C16265

> <Synonyms>
N-Acetylgalactosamine 4-sulfate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Acetylgalactosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O

> <MMDid>
11675

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   23.6291  -23.3001    0.0000 O   0  0
   24.8395  -22.6035    0.0000 C   0  0
   26.0496  -23.3001    0.0000 C   0  0
   27.2600  -22.5965    0.0000 C   0  0
   27.2529  -21.1962    0.0000 C   0  0
   28.4632  -20.4856    0.0000 C   0  0
   29.6735  -21.1891    0.0000 C   0  0
   28.4602  -19.0853    0.0000 O   0  0
   29.6664  -22.5895    0.0000 O   0  0
   30.8893  -20.4893    0.0000 O   0  0
   25.8151  -20.4272    0.0000 Cl  0  0
  2  3  1  0
  5  6  2  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  6  8  1  0
  7  9  1  0
  4  5  1  0
  7 10  2  0
  5 11  1  0
M  END
> <Source_Id>
C16266

> <Synonyms>
3-Chloro-2-hydroxymuconic semialdehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Chloro-2-hydroxymuconic semialdehyde

> <Canonical_Smiles>
OC(=O)\C(=C(\Cl)/C=C\C=O)\O

> <MMDid>
11676

> <Molecular_Formula>
C6H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.98763771

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   26.7437  -21.2057    0.0000 C   0  0
   27.6803  -20.6755    0.0000 C   0  0
   25.8272  -22.8160    0.0000 C   0  0
   27.6704  -22.8160    0.0000 C   0  0
   28.6068  -21.2255    0.0000 O   0  0
   27.6152  -19.6003    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  4  1  0
M  END
> <Source_Id>
C16267

> <Synonyms>
Cyclopropanecarboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclopropanecarboxylate

> <Canonical_Smiles>
OC(=O)C1CC1

> <MMDid>
11677

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910592D

 53 56  0  0  1  0            999 V2000
   26.3200  -17.9200    0.0000 N   0  0
   25.7600  -20.1600    0.0000 C   0  0  2  0  0  0
   24.0800  -17.9200    0.0000 C   0  0
   26.3200  -16.6600    0.0000 C   0  0
   24.7100  -19.3900    0.0000 O   0  0
   25.4100  -21.3500    0.0000 C   0  0  1  0  0  0
   24.0800  -16.6600    0.0000 C   0  0
   22.9600  -18.6200    0.0000 N   0  0
   25.2000  -16.0300    0.0000 N   0  0
   23.6600  -20.1600    0.0000 C   0  0  1  0  0  0
   24.0800  -21.3500    0.0000 C   0  0  1  0  0  0
   26.1100  -22.2600    0.0000 O   0  0
   22.9600  -16.0300    0.0000 C   0  0
   21.8400  -17.9200    0.0000 C   0  0
   22.5400  -19.8100    0.0000 C   0  0
   23.4500  -22.2600    0.0000 O   0  0
   21.8400  -16.6600    0.0000 N   0  0
   22.9600  -14.8400    0.0000 N   0  0
   20.8600  -20.6500    0.0000 O   0  0
   22.1200  -22.2600    0.0000 P   0  0
   18.7600  -20.6500    0.0000 P   0  0
   22.1200  -21.0000    0.0000 O   0  0
   20.9300  -22.2600    0.0000 O   0  0
   22.1200  -23.5200    0.0000 O   0  0
   18.7600  -23.3800    0.0000 O   0  0
   18.7600  -19.2500    0.0000 O   0  0
   17.5000  -20.6500    0.0000 O   0  0
   18.7600  -26.0400    0.0000 P   0  0
   20.0900  -26.0400    0.0000 O   0  0
   18.7600  -27.5800    0.0000 O   0  0
   17.4300  -26.0400    0.0000 O   0  0
   21.1400  -25.4100    0.0000 C   0  0
   22.2600  -26.0400    0.0000 C   0  0
   23.3800  -25.4100    0.0000 C   0  0
   22.2600  -27.1600    0.0000 C   0  0
   22.2600  -24.7800    0.0000 C   0  0
   24.5000  -26.0400    0.0000 C   0  0
   23.3800  -24.3600    0.0000 O   0  0
   25.5500  -25.4100    0.0000 N   0  0
   24.5000  -27.2300    0.0000 O   0  0
   26.6700  -26.0400    0.0000 C   0  0
   27.7900  -25.4100    0.0000 C   0  0
   28.9100  -26.0400    0.0000 C   0  0
   29.9600  -25.4100    0.0000 N   0  0
   28.9100  -27.3000    0.0000 O   0  0
   31.0800  -26.0400    0.0000 C   0  0
   32.2000  -25.4100    0.0000 C   0  0
   33.3900  -26.1100    0.0000 S   0  0
   34.5800  -25.4100    0.0000 C   0  0
   35.7700  -26.1100    0.0000 C   0  0
   34.5800  -24.0100    0.0000 O   0  0
   35.7700  -27.5100    0.0000 C   0  0
   37.0300  -26.8100    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 50 53  1  0
M  END
> <Source_Id>
C16268

> <Synonyms>
Cyclopropanecarboxyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyclopropanecarboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CC4

> <MMDid>
11678

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210910592D

 15 17  0  0  1  0            999 V2000
   28.2800  -19.9500    0.0000 C   0  0  1  0  0  0
   28.2800  -21.3500    0.0000 C   0  0
   29.4924  -22.0500    0.0000 C   0  0
   30.7049  -21.3500    0.0000 C   0  0  1  0  0  0
   30.7049  -19.9500    0.0000 C   0  0  2  0  0  0
   26.9485  -19.5174    0.0000 C   0  0  2  0  0  0
   26.1256  -20.6500    0.0000 C   0  0
   26.9485  -21.7826    0.0000 C   0  0
   29.6323  -19.5877    0.0000 C   0  0
   30.3549  -18.3400    0.0000 C   0  0
   28.6666  -18.3405    0.0000 C   0  0
   29.4924  -23.4498    0.0000 C   0  0
   31.4049  -22.5624    0.0000 C   0  0
   26.5197  -18.1978    0.0000 C   0  0
   32.0806  -20.9813    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  0
  1  9  1  1
  5  9  1  1
  5 10  1  0
  1 11  1  0
 11 10  1  0
  3 12  1  0
  4 13  1  1
  6 14  1  6
  4 15  1  6
M  END
> <Source_Id>
C16269

> <Synonyms>
epi-Isozizaene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epi-Isozizaene

> <Canonical_Smiles>
C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3

> <MMDid>
11679

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   21.4956  -25.9088    0.0000 C   0  0
   22.1967  -24.6965    0.0000 C   0  0
   23.5972  -24.6975    0.0000 C   0  0
   24.2983  -23.4852    0.0000 C   0  0
   25.6988  -23.4863    0.0000 C   0  0
   26.3999  -22.2740    0.0000 C   0  0
   27.8003  -22.2750    0.0000 C   0  0
   28.5015  -21.0627    0.0000 C   0  0
   29.9019  -21.0637    0.0000 C   0  0
   30.6031  -19.8514    0.0000 C   0  0
   32.0035  -19.8525    0.0000 C   0  0
   32.7046  -18.6402    0.0000 C   0  0
   34.1051  -18.6412    0.0000 C   0  0
   34.8062  -17.4289    0.0000 C   0  0
   36.2067  -17.4299    0.0000 C   0  0
   21.5066  -23.4993    0.0000 O   0  0
   20.7963  -24.6965    0.0000 C   0  0
   25.6971  -21.0547    0.0000 C   0  0
   29.8874  -18.6103    0.0000 C   0  0
   34.1084  -16.2183    0.0000 C   0  0
   36.9024  -18.6478    0.0000 C   0  0
   38.3029  -18.6458    0.0000 C   0  0
   39.0049  -19.8576    0.0000 C   0  0
   40.4054  -19.8555    0.0000 C   0  0
   41.1073  -21.0673    0.0000 C   0  0
   42.5077  -21.0653    0.0000 C   0  0
   43.2098  -22.2771    0.0000 C   0  0
   44.6102  -22.2750    0.0000 C   0  0
   45.3123  -23.4868    0.0000 C   0  0
   46.7127  -23.4848    0.0000 C   0  0
   47.4147  -24.6966    0.0000 C   0  0
   48.8152  -24.6945    0.0000 C   0  0
   49.5171  -25.9063    0.0000 C   0  0
   50.9176  -25.9043    0.0000 C   0  0
   51.6196  -27.1161    0.0000 C   0  0
   53.0201  -27.1140    0.0000 C   0  0
   53.7221  -28.3258    0.0000 C   0  0
   41.0896  -18.6669    0.0000 C   0  0
   45.3102  -21.0587    0.0000 C   0  0
   49.5006  -23.5032    0.0000 C   0  0
   53.7214  -25.8953    0.0000 C   0  0
   32.6995  -16.2171    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
 10 19  1  0
 14 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 24 38  1  0
 28 39  1  0
 32 40  1  0
 36 41  1  0
 20 42  2  0
M  END
> <Source_Id>
C16270

> <Synonyms>
Rhodopinal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodopinal

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)\C)\C)\C)C

> <MMDid>
11680

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 53 53  0  0  1  0            999 V2000
   22.1967  -27.4965    0.0000 C   0  0  2  0  0  0
   20.9734  -28.2027    0.0000 O   0  0
   20.9733  -29.6027    0.0000 C   0  0  1  0  0  0
   22.1857  -30.3028    0.0000 C   0  0  2  0  0  0
   23.4090  -29.5966    0.0000 C   0  0  1  0  0  0
   23.4091  -28.1966    0.0000 C   0  0  1  0  0  0
   22.1967  -24.6965    0.0000 C   0  0
   23.5972  -24.6975    0.0000 C   0  0
   24.2983  -23.4852    0.0000 C   0  0
   25.6988  -23.4863    0.0000 C   0  0
   26.3999  -22.2740    0.0000 C   0  0
   27.8003  -22.2750    0.0000 C   0  0
   28.5015  -21.0627    0.0000 C   0  0
   29.9019  -21.0637    0.0000 C   0  0
   30.6031  -19.8514    0.0000 C   0  0
   32.0035  -19.8525    0.0000 C   0  0
   32.7046  -18.6402    0.0000 C   0  0
   34.1051  -18.6412    0.0000 C   0  0
   34.8062  -17.4289    0.0000 C   0  0
   36.2067  -17.4299    0.0000 C   0  0
   20.7963  -24.6965    0.0000 C   0  0
   25.6971  -21.0547    0.0000 C   0  0
   29.8874  -18.6103    0.0000 C   0  0
   34.1084  -16.2183    0.0000 C   0  0
   36.9024  -18.6478    0.0000 C   0  0
   38.3029  -18.6458    0.0000 C   0  0
   39.0049  -19.8576    0.0000 C   0  0
   40.4054  -19.8555    0.0000 C   0  0
   41.1073  -21.0673    0.0000 C   0  0
   42.5077  -21.0653    0.0000 C   0  0
   43.2098  -22.2771    0.0000 C   0  0
   44.6102  -22.2750    0.0000 C   0  0
   45.3123  -23.4868    0.0000 C   0  0
   46.7127  -23.4848    0.0000 C   0  0
   47.4147  -24.6966    0.0000 C   0  0
   48.8152  -24.6945    0.0000 C   0  0
   49.5171  -25.9063    0.0000 C   0  0
   50.9176  -25.9043    0.0000 C   0  0
   51.6196  -27.1161    0.0000 C   0  0
   53.0201  -27.1140    0.0000 C   0  0
   53.7221  -28.3258    0.0000 C   0  0
   41.0896  -18.6669    0.0000 C   0  0
   45.3102  -21.0587    0.0000 C   0  0
   49.5006  -23.5032    0.0000 C   0  0
   53.7214  -25.8953    0.0000 C   0  0
   32.6995  -16.2171    0.0000 O   0  0
   21.8344  -23.3442    0.0000 C   0  0
   22.1967  -26.0965    0.0000 O   0  0
   19.7779  -30.2930    0.0000 C   0  0
   24.6051  -30.2876    0.0000 O   0  0
   22.1856  -31.7100    0.0000 O   0  0
   24.5939  -27.5126    0.0000 O   0  0
   18.5968  -29.6113    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  1  0
 11 22  1  0
 15 23  1  0
 19 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 28 42  1  0
 32 43  1  0
 36 44  1  0
 40 45  1  0
 24 46  2  0
  7 47  1  0
  7 48  1  0
  1 48  1  1
  3 49  1  1
  5 50  1  1
  4 51  1  6
  6 52  1  6
 49 53  1  0
M  END
> <Source_Id>
C16271

> <Synonyms>
Rhodopinal glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rhodopinal glucoside

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C)\C)\C)C

> <MMDid>
11681

> <Molecular_Formula>
C46H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.480855

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   16.7470  -13.4400    0.0000 C   0  0
   17.9595  -12.7400    0.0000 C   0  0
   19.1719  -13.4400    0.0000 C   0  0
   20.3844  -12.7400    0.0000 C   0  0
   21.5968  -13.4400    0.0000 C   0  0
   22.8092  -12.7400    0.0000 C   0  0
   24.0217  -13.4400    0.0000 O   0  0
   22.8092  -11.3400    0.0000 O   0  0
   20.3844  -11.3401    0.0000 O   0  0
   17.9595  -11.3403    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  2 10  2  0
M  END
> <Source_Id>
C16272
CPD-19

> <Synonyms>
3-Hydroxy-5-oxohexanoate
3-hydroxy-5-oxohexanoate

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-5-oxohexanoate

> <Canonical_Smiles>
CC(=O)CC(O)CC(=O)O

> <MMDid>
11682

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   13.0836  -14.5937    0.0000 N   0  0
   12.5562  -16.8083    0.0000 C   0  0  2  0  0  0
   10.8573  -14.5937    0.0000 C   0  0
   13.0894  -13.3108    0.0000 C   0  0
   11.5019  -16.0466    0.0000 O   0  0
   12.1697  -18.0092    0.0000 C   0  0  1  0  0  0
   10.8573  -13.3108    0.0000 C   0  0
    9.7384  -15.2498    0.0000 N   0  0
   11.9764  -12.6605    0.0000 N   0  0
   10.4648  -16.7906    0.0000 C   0  0  1  0  0  0
   10.8690  -18.0092    0.0000 C   0  0  1  0  0  0
   12.8495  -18.8944    0.0000 O   0  0
    9.7384  -12.6722    0.0000 C   0  0
    8.6369  -14.5937    0.0000 C   0  0
    9.2756  -16.4156    0.0000 C   0  0
   10.2188  -18.9231    0.0000 O   0  0
    8.6369  -13.3108    0.0000 N   0  0
    9.7384  -11.4651    0.0000 N   0  0
    7.5997  -17.3118    0.0000 O   0  0
    8.8654  -18.9114    0.0000 P   0  0
    5.4970  -17.2651    0.0000 P   0  0
    8.8892  -17.6287    0.0000 O   0  0
    7.6877  -18.8708    0.0000 O   0  0
    8.9237  -20.1944    0.0000 O   0  0
    5.4970  -20.0301    0.0000 O   0  0
    5.5087  -15.9063    0.0000 O   0  0
    4.2897  -17.3118    0.0000 O   0  0
    5.5027  -22.7012    0.0000 P   0  0
    6.8327  -22.6720    0.0000 O   0  0
    5.5552  -24.2068    0.0000 O   0  0
    4.2256  -22.6778    0.0000 O   0  0
    7.9281  -22.0391    0.0000 C   0  0
    9.0353  -22.6720    0.0000 C   0  0
   10.1368  -22.0391    0.0000 C   0  0
    9.0178  -23.8084    0.0000 C   0  0
    9.0061  -21.4296    0.0000 C   0  0
   11.2440  -22.6720    0.0000 C   0  0
   10.1368  -20.9720    0.0000 O   0  0
   12.3454  -22.0391    0.0000 N   0  0
   11.2440  -23.8791    0.0000 O   0  0
   13.4468  -22.6720    0.0000 C   0  0
   14.5540  -22.0391    0.0000 C   0  0
   15.6554  -22.6720    0.0000 C   0  0
   16.7569  -22.0391    0.0000 N   0  0
   15.6554  -23.9491    0.0000 O   0  0
   17.8641  -22.6720    0.0000 C   0  0
   18.9655  -22.0334    0.0000 C   0  0
   20.0667  -22.6720    0.0000 S   0  0
   27.5100  -22.5400    0.0000 C   0  0
   26.2500  -21.8400    0.0000 C   0  0
   25.0600  -22.5400    0.0000 C   0  0
   23.8700  -21.8400    0.0000 C   0  0
   22.6100  -22.5400    0.0000 C   0  0
   21.4200  -21.8400    0.0000 C   0  0
   21.4200  -20.4400    0.0000 O   0  0
   23.8700  -20.4400    0.0000 O   0  0
   26.2500  -20.4400    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 52 56  1  0
 50 57  2  0
 48 54  1  0
M  END
> <Source_Id>
C16273

> <Synonyms>
3-Hydroxy-5-oxohexanoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-5-oxohexanoyl-CoA

> <Canonical_Smiles>
CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11683

> <Molecular_Formula>
C27H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.16256

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.3876  -22.5931    0.0000 C   0  0
   19.6013  -21.8929    0.0000 C   0  0
   20.8150  -22.5931    0.0000 C   0  0  2  0  0  0
   22.0288  -21.8929    0.0000 C   0  0
   23.2424  -22.5931    0.0000 C   0  0
   24.4561  -21.8929    0.0000 C   0  0
   25.6698  -22.5931    0.0000 C   0  0
   26.8836  -21.8929    0.0000 C   0  0
   28.0973  -22.5931    0.0000 C   0  0
   29.3110  -21.8929    0.0000 C   0  0
   30.5247  -22.5931    0.0000 C   0  0
   31.7383  -21.8929    0.0000 C   0  0
   32.9521  -22.5931    0.0000 C   0  0
   34.1659  -21.8929    0.0000 C   0  0
   35.3795  -22.5931    0.0000 C   0  0
   36.5933  -21.8929    0.0000 C   0  0
   37.8069  -22.5931    0.0000 C   0  0
   39.0206  -21.8929    0.0000 C   0  0
   40.2343  -22.5931    0.0000 C   0  0
   41.4481  -21.8929    0.0000 C   0  0
   42.6618  -22.5931    0.0000 C   0  0
   43.8755  -21.8929    0.0000 C   0  0
   45.0892  -22.5931    0.0000 C   0  0
   46.3028  -21.8929    0.0000 C   0  0
   47.5166  -22.5931    0.0000 C   0  0
   48.7304  -21.8929    0.0000 C   0  0
   49.9440  -22.5931    0.0000 C   0  0
   51.1111  -21.8929    0.0000 C   0  0
   52.3247  -22.5931    0.0000 C   0  0
   53.5385  -21.8929    0.0000 C   0  0  1  0  0  0
   54.7522  -22.5931    0.0000 C   0  0
   55.9658  -21.8929    0.0000 C   0  0
   19.6013  -20.4925    0.0000 O   0  0
   24.4561  -20.4925    0.0000 C   0  0
   29.3110  -20.4925    0.0000 C   0  0
   34.1659  -20.4925    0.0000 C   0  0
   40.2343  -23.9935    0.0000 C   0  0
   45.0892  -23.9935    0.0000 C   0  0
   49.9440  -23.9935    0.0000 C   0  0
   54.7522  -23.9935    0.0000 O   0  0
   18.3888  -21.1929    0.0000 C   0  0
   56.1045  -22.9554    0.0000 C   0  0
   20.8153  -24.0098    0.0000 O   0  0
   53.5387  -20.5100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
  3 43  1  6
 30 44  1  6
M  END
> <Source_Id>
C16274

> <Synonyms>
(2S,2'S)-Oscillol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S,2'S)-Oscillol

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O

> <MMDid>
11684

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 64 65  0  0  1  0            999 V2000
   53.5389  -19.1101    0.0000 C   0  0  2  0  0  0
   54.7597  -18.4052    0.0000 O   0  0
   54.7596  -17.0052    0.0000 C   0  0  2  0  0  0
   53.5472  -16.3053    0.0000 C   0  0  2  0  0  0
   52.3264  -17.0101    0.0000 C   0  0  2  0  0  0
   52.3264  -18.4101    0.0000 C   0  0  2  0  0  0
   20.8154  -25.4099    0.0000 C   0  0  2  0  0  0
   19.5840  -26.1211    0.0000 O   0  0
   19.5842  -27.5211    0.0000 C   0  0  2  0  0  0
   20.7968  -28.2209    0.0000 C   0  0  2  0  0  0
   22.0281  -27.5097    0.0000 C   0  0  2  0  0  0
   22.0279  -26.1097    0.0000 C   0  0  2  0  0  0
   18.3885  -28.2116    0.0000 C   0  0
   20.7969  -29.6100    0.0000 O   0  0
   23.2571  -28.2192    0.0000 O   0  0
   23.2566  -25.4000    0.0000 O   0  0
   18.3877  -22.5932    0.0000 C   0  0
   19.6014  -21.8930    0.0000 C   0  0
   20.8151  -22.5932    0.0000 C   0  0  2  0  0  0
   22.0289  -21.8930    0.0000 C   0  0
   23.2425  -22.5932    0.0000 C   0  0
   24.4562  -21.8930    0.0000 C   0  0
   25.6699  -22.5932    0.0000 C   0  0
   26.8837  -21.8930    0.0000 C   0  0
   28.0974  -22.5932    0.0000 C   0  0
   29.3111  -21.8930    0.0000 C   0  0
   30.5248  -22.5932    0.0000 C   0  0
   31.7384  -21.8930    0.0000 C   0  0
   32.9522  -22.5932    0.0000 C   0  0
   34.1660  -21.8930    0.0000 C   0  0
   35.3796  -22.5932    0.0000 C   0  0
   36.5934  -21.8930    0.0000 C   0  0
   37.8070  -22.5932    0.0000 C   0  0
   39.0207  -21.8930    0.0000 C   0  0
   40.2344  -22.5932    0.0000 C   0  0
   41.4482  -21.8930    0.0000 C   0  0
   42.6619  -22.5932    0.0000 C   0  0
   43.8756  -21.8930    0.0000 C   0  0
   45.0893  -22.5932    0.0000 C   0  0
   46.3029  -21.8930    0.0000 C   0  0
   47.5167  -22.5932    0.0000 C   0  0
   48.7305  -21.8930    0.0000 C   0  0
   49.9442  -22.5932    0.0000 C   0  0
   51.1113  -21.8930    0.0000 C   0  0
   52.3249  -22.5932    0.0000 C   0  0
   53.5387  -21.8930    0.0000 C   0  0  1  0  0  0
   54.7524  -22.5932    0.0000 C   0  0
   55.9660  -21.8930    0.0000 C   0  0
   19.6014  -20.4926    0.0000 O   0  0
   24.4562  -20.4926    0.0000 C   0  0
   29.3111  -20.4926    0.0000 C   0  0
   34.1660  -20.4926    0.0000 C   0  0
   40.2344  -23.9936    0.0000 C   0  0
   45.0893  -23.9936    0.0000 C   0  0
   49.9442  -23.9936    0.0000 C   0  0
   54.7524  -23.9936    0.0000 O   0  0
   18.3889  -21.1930    0.0000 C   0  0
   56.1047  -22.9555    0.0000 C   0  0
   20.8154  -24.0099    0.0000 O   0  0
   53.5389  -20.5101    0.0000 O   0  0
   55.9552  -16.3148    0.0000 C   0  0
   53.5472  -14.9100    0.0000 O   0  0
   51.1393  -16.3244    0.0000 O   0  0
   51.1395  -19.0958    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
  9 13  1  6
 10 14  1  6
 11 15  1  6
 12 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 18 49  1  0
 22 50  1  0
 26 51  1  0
 30 52  1  0
 35 53  1  0
 39 54  1  0
 43 55  1  0
 47 56  1  0
 18 57  1  0
 47 58  1  0
 19 59  1  6
 46 60  1  6
  7 59  1  1
  1 60  1  1
  3 61  1  6
  4 62  1  6
  5 63  1  6
  6 64  1  1
M  END
> <Source_Id>
C16275

> <Synonyms>
(2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)\C)\C)\C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
11685

> <Molecular_Formula>
C52H76O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.53368

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
   23.3145  -22.6487    0.0000 C   0  0
   23.3145  -24.0498    0.0000 C   0  0
   24.5278  -24.7503    0.0000 C   0  0
   25.7412  -24.0498    0.0000 C   0  0
   25.7412  -22.6487    0.0000 C   0  0
   24.5278  -21.9482    0.0000 C   0  0
   26.9564  -21.9482    0.0000 C   0  0
   28.1697  -22.6487    0.0000 C   0  0
   29.3831  -21.9482    0.0000 C   0  0
   30.5964  -22.6487    0.0000 C   0  0
   31.8098  -21.9482    0.0000 C   0  0
   33.0232  -22.6487    0.0000 C   0  0
   34.2365  -21.9482    0.0000 C   0  0
   35.4499  -22.6487    0.0000 C   0  0
   36.6632  -21.9482    0.0000 C   0  0
   37.8766  -22.6487    0.0000 C   0  0
   39.0900  -21.9482    0.0000 C   0  0
   40.3033  -22.6487    0.0000 C   0  0
   41.5166  -21.9482    0.0000 C   0  0
   42.7301  -22.6487    0.0000 C   0  0
   43.9434  -21.9482    0.0000 C   0  0
   45.1567  -22.6487    0.0000 C   0  0
   46.3701  -21.9482    0.0000 C   0  0
   47.5835  -22.6487    0.0000 C   0  0
   48.7968  -21.9482    0.0000 C   0  0
   50.0281  -22.6487    0.0000 C   0  0
   51.2370  -21.9406    0.0000 C   0  0
   51.2281  -20.5395    0.0000 C   0  0
   49.9968  -19.8390    0.0000 C   0  0
   48.8346  -20.5471    0.0000 C   0  0
   49.0474  -23.6295    0.0000 C   0  0
   51.0089  -23.6295    0.0000 C   0  0
   47.6070  -19.8356    0.0000 C   0  0
   45.1567  -24.0498    0.0000 C   0  0
   40.3033  -24.0498    0.0000 C   0  0
   34.2365  -20.5471    0.0000 C   0  0
   29.3831  -20.5471    0.0000 C   0  0
   25.5095  -20.9675    0.0000 C   0  0
   23.5480  -20.9675    0.0000 C   0  0
   26.9560  -24.7511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 26 31  1  0
 26 32  1  0
 30 33  1  0
 22 34  1  0
 18 35  1  0
 13 36  1  0
  9 37  1  0
  6 38  1  0
  6 39  1  0
  4 40  1  0
M  END
> <Source_Id>
C16276

> <Synonyms>
epsilon-Carotene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-Carotene

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(=CCCC1(C)C)C)\C=C\C=C(/C)\C=C\C2C(=CCCC2(C)C)C

> <MMDid>
11686

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   18.4546  -22.9358    0.0000 C   0  0
   19.6681  -22.2357    0.0000 C   0  0
   20.8815  -22.9358    0.0000 C   0  0
   22.0951  -22.2357    0.0000 C   0  0
   23.3085  -22.9358    0.0000 C   0  0
   24.5221  -22.2357    0.0000 C   0  0
   25.7357  -22.9358    0.0000 C   0  0
   26.9491  -22.2357    0.0000 C   0  0
   28.1626  -22.9358    0.0000 C   0  0
   29.3761  -22.2357    0.0000 C   0  0
   30.5897  -22.9358    0.0000 C   0  0
   31.8031  -22.2357    0.0000 C   0  0
   33.0167  -22.9358    0.0000 C   0  0
   34.2302  -22.2357    0.0000 C   0  0
   35.4436  -22.9358    0.0000 C   0  0
   36.6573  -22.2357    0.0000 C   0  0
   37.8707  -22.9358    0.0000 C   0  0
   39.0842  -22.2357    0.0000 C   0  0
   40.2978  -22.9358    0.0000 C   0  0
   41.5112  -22.2357    0.0000 C   0  0
   42.7248  -22.9358    0.0000 C   0  0
   43.9383  -22.2357    0.0000 C   0  0
   45.1518  -22.9358    0.0000 C   0  0
   46.3653  -22.2357    0.0000 C   0  0
   47.5788  -22.9358    0.0000 C   0  0
   48.7924  -22.2357    0.0000 C   0  0
   50.0058  -22.9358    0.0000 C   0  0
   51.1727  -22.2357    0.0000 C   0  0
   52.3861  -22.9358    0.0000 C   0  0
   53.5998  -22.2357    0.0000 C   0  0
   54.8133  -22.9358    0.0000 C   0  0
   56.0267  -22.2357    0.0000 C   0  0
   19.6681  -20.8355    0.0000 O   0  0
   24.5221  -20.8355    0.0000 C   0  0
   29.3761  -20.8355    0.0000 C   0  0
   34.2302  -20.8355    0.0000 C   0  0
   40.2978  -24.3359    0.0000 C   0  0
   45.1518  -24.3359    0.0000 C   0  0
   50.0058  -24.3359    0.0000 C   0  0
   54.8133  -24.3359    0.0000 C   0  0
   18.4559  -21.5358    0.0000 C   0  0
   20.8703  -20.1416    0.0000 C   0  0
   23.3085  -24.3600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
  5 43  2  0
M  END
> <Source_Id>
C16277

> <Synonyms>
R.g.-Keto I

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R.g.-Keto I

> <Canonical_Smiles>
COC(C)(C)CCC(=O)\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
11687

> <Molecular_Formula>
C41H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.44368

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.4546  -22.9358    0.0000 C   0  0
   19.6681  -22.2357    0.0000 C   0  0
   20.8815  -22.9358    0.0000 C   0  0
   22.0951  -22.2357    0.0000 C   0  0
   23.3085  -22.9358    0.0000 C   0  0
   24.5221  -22.2357    0.0000 C   0  0
   25.7357  -22.9358    0.0000 C   0  0
   26.9491  -22.2357    0.0000 C   0  0
   28.1626  -22.9358    0.0000 C   0  0
   29.3761  -22.2357    0.0000 C   0  0
   30.5897  -22.9358    0.0000 C   0  0
   31.8031  -22.2357    0.0000 C   0  0
   33.0167  -22.9358    0.0000 C   0  0
   34.2302  -22.2357    0.0000 C   0  0
   35.4436  -22.9358    0.0000 C   0  0
   36.6573  -22.2357    0.0000 C   0  0
   37.8707  -22.9358    0.0000 C   0  0
   39.0842  -22.2357    0.0000 C   0  0
   40.2978  -22.9358    0.0000 C   0  0
   41.5112  -22.2357    0.0000 C   0  0
   42.7248  -22.9358    0.0000 C   0  0
   43.9383  -22.2357    0.0000 C   0  0
   45.1518  -22.9358    0.0000 C   0  0
   46.3653  -22.2357    0.0000 C   0  0
   47.5788  -22.9358    0.0000 C   0  0
   48.7924  -22.2357    0.0000 C   0  0
   50.0058  -22.9358    0.0000 C   0  0
   51.1727  -22.2357    0.0000 C   0  0
   52.3861  -22.9358    0.0000 C   0  0
   53.5998  -22.2357    0.0000 C   0  0
   54.8133  -22.9358    0.0000 C   0  0
   56.0267  -22.2357    0.0000 C   0  0
   19.6681  -20.8355    0.0000 O   0  0
   24.5221  -20.8355    0.0000 C   0  0
   29.3761  -20.8355    0.0000 C   0  0
   34.2302  -20.8355    0.0000 C   0  0
   40.2978  -24.3359    0.0000 C   0  0
   45.1518  -24.3359    0.0000 C   0  0
   50.0058  -24.3359    0.0000 C   0  0
   54.8133  -24.3359    0.0000 O   0  0
   18.4559  -21.5358    0.0000 C   0  0
   20.8703  -20.1416    0.0000 C   0  0
   23.3085  -24.3600    0.0000 O   0  0
   56.1656  -23.2981    0.0000 C   0  0
   53.5880  -25.0431    0.0000 C   0  0
   51.1609  -20.8600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
  6 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
 23 38  1  0
 27 39  1  0
 31 40  1  0
  2 41  1  0
 33 42  1  0
  5 43  2  0
 31 44  1  0
 40 45  1  0
 28 46  2  0
M  END
> <Source_Id>
C16278

> <Synonyms>
R.g.-Keto III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R.g.-Keto III

> <Canonical_Smiles>
COC(C)(C)CCC(=O)\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)OC)\C)\C)\C

> <MMDid>
11688

> <Molecular_Formula>
C42H60O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.44916

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   20.8815  -22.9358    0.0000 C   0  0
   22.0951  -22.2357    0.0000 C   0  0
   23.3085  -22.9358    0.0000 C   0  0
   24.5221  -22.2357    0.0000 C   0  0
   25.7357  -22.9358    0.0000 C   0  0
   26.9491  -22.2357    0.0000 C   0  0
   28.1626  -22.9358    0.0000 C   0  0
   29.3761  -22.2357    0.0000 C   0  0
   30.5897  -22.9358    0.0000 C   0  0
   31.8031  -22.2357    0.0000 C   0  0
   33.0167  -22.9358    0.0000 C   0  0
   34.2302  -22.2357    0.0000 C   0  0
   35.4436  -22.9358    0.0000 C   0  0
   36.6573  -22.2357    0.0000 C   0  0
   37.8707  -22.9358    0.0000 C   0  0
   39.0842  -22.2357    0.0000 C   0  0
   40.2978  -22.9358    0.0000 C   0  0
   41.5112  -22.2357    0.0000 C   0  0
   42.7248  -22.9358    0.0000 C   0  0
   43.9383  -22.2357    0.0000 C   0  0
   45.1518  -22.9358    0.0000 C   0  0
   46.3653  -22.2357    0.0000 C   0  0
   47.5788  -22.9358    0.0000 C   0  0
   48.7924  -22.2357    0.0000 C   0  0
   24.5221  -20.8355    0.0000 C   0  0
   29.3761  -20.8355    0.0000 C   0  0
   40.2978  -24.3359    0.0000 C   0  0
   45.1518  -24.3359    0.0000 C   0  0
   19.6641  -22.2322    0.0000 C   0  0
   18.4513  -22.9316    0.0000 C   0  0
   18.4507  -24.3316    0.0000 C   0  0
   19.6681  -25.0353    0.0000 C   0  0
   20.8809  -24.3358    0.0000 C   0  0
   20.6540  -21.2423    0.0000 C   0  0
   18.6742  -21.2423    0.0000 C   0  0
   22.0875  -25.0333    0.0000 C   0  0
   35.4439  -24.3598    0.0000 C   0  0
   50.0132  -22.9409    0.0000 C   0  0
   46.3649  -20.8602    0.0000 O   0  0
   51.1927  -22.2604    0.0000 C   0  0
   50.0132  -24.3409    0.0000 O   0  0
   51.3655  -23.3033    0.0000 C   0  0
   48.7676  -25.0601    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
  8 26  1  0
 17 27  1  0
 21 28  1  0
  1 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 33  2  0
 29 34  1  0
 29 35  1  0
 33 36  1  0
 13 37  1  0
 24 38  1  0
 22 39  2  0
 38 40  1  0
 38 41  1  0
 38 42  1  0
 41 43  1  0
M  END
> <Source_Id>
C16279

> <Synonyms>
Thiothece-474

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiothece-474

> <Canonical_Smiles>
COC(C)(C)CCC(=O)\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)\C

> <MMDid>
11689

> <Molecular_Formula>
C41H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.44368

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   23.2481  -22.2911    0.0000 C   0  0
   24.4609  -21.5915    0.0000 C   0  0
   25.6736  -22.2911    0.0000 C   0  0
   26.8864  -21.5915    0.0000 C   0  0
   28.0992  -22.2911    0.0000 C   0  0
   29.3118  -21.5915    0.0000 C   0  0
   30.5246  -22.2911    0.0000 C   0  0
   31.7373  -21.5915    0.0000 C   0  0
   32.9501  -22.2911    0.0000 C   0  0
   34.1627  -21.5915    0.0000 C   0  0
   35.3755  -22.2911    0.0000 C   0  0
   36.5883  -21.5915    0.0000 C   0  0
   37.8009  -22.2911    0.0000 C   0  0
   39.0138  -21.5915    0.0000 C   0  0
   40.2264  -22.2911    0.0000 C   0  0
   41.4392  -21.5915    0.0000 C   0  0
   42.6520  -22.2911    0.0000 C   0  0
   43.8646  -21.5915    0.0000 C   0  0
   45.0774  -22.2911    0.0000 C   0  0
   46.2901  -21.5915    0.0000 C   0  0
   47.5029  -22.2911    0.0000 C   0  0
   48.7156  -21.5915    0.0000 C   0  0
   49.9283  -22.2911    0.0000 C   0  0
   51.1411  -21.5915    0.0000 C   0  0
   26.8864  -20.1921    0.0000 C   0  0
   31.7373  -20.1921    0.0000 C   0  0
   42.6520  -23.6903    0.0000 C   0  0
   47.5029  -23.6903    0.0000 C   0  0
   22.0315  -21.5880    0.0000 C   0  0
   20.8195  -22.2869    0.0000 C   0  0
   20.8189  -23.6860    0.0000 C   0  0
   22.0355  -24.3893    0.0000 C   0  0
   23.2475  -23.6902    0.0000 C   0  0
   37.8012  -23.7142    0.0000 C   0  0
   52.3612  -22.2962    0.0000 C   0  0
   48.7152  -20.2168    0.0000 O   0  0
   53.5399  -21.6161    0.0000 C   0  0
   52.3612  -23.6953    0.0000 O   0  0
   53.7126  -22.6584    0.0000 C   0  0
   51.1164  -24.4140    0.0000 C   0  0
   22.0318  -20.1601    0.0000 C   0  0
   19.5735  -21.5670    0.0000 C   0  0
   19.5963  -24.3914    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
  8 26  1  0
 17 27  1  0
 21 28  1  0
  1 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 33  2  0
 13 34  1  0
 24 35  1  0
 22 36  2  0
 35 37  1  0
 35 38  1  0
 35 39  1  0
 38 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  1  0
M  END
> <Source_Id>
C16280

> <Synonyms>
Okenone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Okenone

> <Canonical_Smiles>
COC(C)(C)CCC(=O)\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=CCC(C)C(C)C1C)\C)\C)\C

> <MMDid>
11690

> <Molecular_Formula>
C41H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.44368

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   20.8600  -19.1800    0.0000 C   0  0
   20.8600  -20.5800    0.0000 C   0  0
   19.6700  -21.2800    0.0000 C   0  0
   18.4100  -20.5800    0.0000 C   0  0
   18.4100  -19.1800    0.0000 C   0  0
   19.6700  -18.4800    0.0000 C   0  0
   19.6700  -17.0800    0.0000 C   0  0
   20.8600  -16.3800    0.0000 S   0  0
   18.4800  -16.3800    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C16281

> <Synonyms>
Thiobenzamide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiobenzamide

> <Canonical_Smiles>
NC(=S)c1ccccc1

> <MMDid>
11691

> <Molecular_Formula>
C7H7NS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.02992

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
   48.7931  -21.9088    0.0000 C   0  0
   50.0017  -22.5981    0.0000 C   0  0
   48.7847  -20.5130    0.0000 C   0  0
   47.5676  -22.5981    0.0000 C   0  0
   51.2101  -21.9088    0.0000 C   0  0
   49.9931  -19.8150    0.0000 C   0  0
   47.5590  -19.8064    0.0000 C   0  0
   46.3675  -21.9002    0.0000 C   0  0
   51.2017  -20.5130    0.0000 C   0  0  1  0  0  0
   45.1506  -22.5981    0.0000 C   0  0
   52.4101  -19.7894    0.0000 O   0  0
   43.9418  -21.8918    0.0000 C   0  0
   45.1419  -24.0023    0.0000 C   0  0
   42.7162  -22.5895    0.0000 C   0  0
   41.5078  -21.8918    0.0000 C   0  0
   40.2908  -22.5812    0.0000 C   0  0
   39.0820  -21.8831    0.0000 C   0  0
   40.2821  -23.9853    0.0000 C   0  0
   37.8650  -22.5725    0.0000 C   0  0
   36.6565  -21.8746    0.0000 C   0  0
   35.4478  -22.5725    0.0000 C   0  0
   34.2394  -21.8831    0.0000 C   0  0
   33.0224  -22.5812    0.0000 C   0  0
   34.2308  -20.4790    0.0000 C   0  0
   31.8137  -21.8918    0.0000 C   0  0
   30.6054  -22.5895    0.0000 C   0  0
   29.3966  -21.8918    0.0000 C   0  0
   28.1880  -22.5981    0.0000 C   0  0
   29.3880  -20.4874    0.0000 C   0  0
   26.9796  -21.9002    0.0000 C   0  0
   25.7709  -22.5981    0.0000 C   0  0
   24.5539  -21.9002    0.0000 C   0  0
   25.7709  -24.0110    0.0000 C   0  0
   23.3368  -22.6065    0.0000 C   0  0  2  0  0  0
   24.5539  -24.7173    0.0000 C   0  0
   26.9796  -24.7089    0.0000 C   0  0
   23.3368  -24.0110    0.0000 C   0  0  1  0  0  0
   22.1113  -24.7089    0.0000 O   0  0
   25.5420  -20.9121    0.0000 C   0  0
   23.7007  -20.7911    0.0000 C   0  0
   49.3029  -23.8083    0.0000 C   0  0
   50.9898  -23.5862    0.0000 C   0  0
   22.1052  -21.8970    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  8 10  1  0
  9 11  1  1
 10 12  2  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 37 38  1  1
  6  9  1  0
 35 37  1  0
 32 39  1  0
 32 40  1  0
  2 41  1  0
  2 42  1  0
 34 43  1  6
M  END
> <Source_Id>
C16282
LMPR01070134

> <Synonyms>
Caloxanthin
LMPR01070134

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Caloxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
11692

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   28.4813  -21.5520    0.0000 C   0  0
   28.4813  -22.9514    0.0000 C   0  0
   27.2918  -23.6512    0.0000 C   0  0
   26.0323  -22.9514    0.0000 C   0  0
   26.0323  -21.5520    0.0000 C   0  0
   27.2918  -20.8523    0.0000 C   0  0
   27.2918  -19.4529    0.0000 C   0  0
   28.4813  -18.7532    0.0000 S   0  0
   26.1023  -18.7532    0.0000 N   0  0
   29.7089  -19.4487    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  2  0
M  END
> <Source_Id>
C16283

> <Synonyms>
Thiobenzamide S-oxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiobenzamide S-oxide

> <Canonical_Smiles>
NC(=S=O)c1ccccc1

> <MMDid>
11693

> <Molecular_Formula>
C7H7NOS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.024835

$$$$

  SciTegic01210910592D

 44 45  0  0  1  0            999 V2000
   48.7931  -21.9088    0.0000 C   0  0
   50.0017  -22.5981    0.0000 C   0  0
   48.7847  -20.5130    0.0000 C   0  0
   47.5676  -22.5981    0.0000 C   0  0
   51.2101  -21.9088    0.0000 C   0  0  2  0  0  0
   49.9931  -19.8150    0.0000 C   0  0
   47.5590  -19.8064    0.0000 C   0  0
   46.3675  -21.9002    0.0000 C   0  0
   51.2017  -20.5130    0.0000 C   0  0  1  0  0  0
   45.1506  -22.5981    0.0000 C   0  0
   52.4101  -19.7894    0.0000 O   0  0
   43.9418  -21.8918    0.0000 C   0  0
   45.1419  -24.0023    0.0000 C   0  0
   42.7162  -22.5895    0.0000 C   0  0
   41.5078  -21.8918    0.0000 C   0  0
   40.2908  -22.5812    0.0000 C   0  0
   39.0820  -21.8831    0.0000 C   0  0
   40.2821  -23.9853    0.0000 C   0  0
   37.8650  -22.5725    0.0000 C   0  0
   36.6565  -21.8746    0.0000 C   0  0
   35.4478  -22.5725    0.0000 C   0  0
   34.2394  -21.8831    0.0000 C   0  0
   33.0224  -22.5812    0.0000 C   0  0
   34.2308  -20.4790    0.0000 C   0  0
   31.8137  -21.8918    0.0000 C   0  0
   30.6054  -22.5895    0.0000 C   0  0
   29.3966  -21.8918    0.0000 C   0  0
   28.1880  -22.5981    0.0000 C   0  0
   29.3880  -20.4874    0.0000 C   0  0
   26.9796  -21.9002    0.0000 C   0  0
   25.7709  -22.5981    0.0000 C   0  0
   24.5539  -21.9002    0.0000 C   0  0
   25.7709  -24.0110    0.0000 C   0  0
   23.3368  -22.6065    0.0000 C   0  0  2  0  0  0
   24.5539  -24.7173    0.0000 C   0  0
   26.9796  -24.7089    0.0000 C   0  0
   23.3368  -24.0110    0.0000 C   0  0  1  0  0  0
   22.1113  -24.7089    0.0000 O   0  0
   25.5420  -20.9121    0.0000 C   0  0
   23.7007  -20.7911    0.0000 C   0  0
   49.3029  -23.8083    0.0000 C   0  0
   50.9898  -23.5862    0.0000 C   0  0
   22.1052  -21.8970    0.0000 O   0  0
   52.4456  -22.6217    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  8 10  1  0
  9 11  1  1
 10 12  2  0
 10 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 37 38  1  1
  6  9  1  0
 35 37  1  0
 32 39  1  0
 32 40  1  0
  2 41  1  0
  2 42  1  0
 34 43  1  6
  5 44  1  6
M  END
> <Source_Id>
C16284
LMPR01070104

> <Synonyms>
Nostoxanthin
LMPR01070104

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nostoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C

> <MMDid>
11694

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   27.8290  -21.5351    0.0000 C   0  0
   27.8290  -22.9334    0.0000 C   0  0
   26.6404  -23.6327    0.0000 C   0  0
   25.3819  -22.9334    0.0000 C   0  0
   25.3819  -21.5351    0.0000 C   0  0
   26.6404  -20.8360    0.0000 C   0  0
   26.6404  -19.4377    0.0000 C   0  0
   27.8290  -18.7385    0.0000 S   0  0
   25.4519  -18.7385    0.0000 N   0  0
   29.0556  -19.4335    0.0000 O   0  0
   27.8183  -17.3606    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  8 11  1  0
M  END
> <Source_Id>
C16285

> <Synonyms>
Thiobenzamide S,S-dioxide

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Thiobenzamide S,S-dioxide

> <Canonical_Smiles>
OS(=O)C(=N)c1ccccc1

> <MMDid>
11695

> <Molecular_Formula>
C7H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.01975

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
   20.0200  -20.7200    0.0000 C   0  0
   20.0200  -22.1200    0.0000 C   0  0
   21.2324  -22.8200    0.0000 C   0  0  1  0  0  0
   22.4449  -22.1200    0.0000 C   0  0  2  0  0  0
   22.4449  -20.7200    0.0000 C   0  0  1  0  0  0
   21.2324  -20.0200    0.0000 C   0  0
   23.6573  -22.8200    0.0000 C   0  0
   24.8697  -22.1200    0.0000 C   0  0
   24.8697  -20.7200    0.0000 C   0  0
   23.6573  -20.0200    0.0000 C   0  0
   21.2324  -24.2198    0.0000 C   0  0
   22.4449  -23.5200    0.0000 O   0  0
   22.4449  -19.3200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  3 11  1  1
  4 12  1  1
  5 13  1  6
M  END
> <Source_Id>
C16286

> <Synonyms>
Geosmin
 (-)-Geosmin
 trans-1,10-Dimethyl-trans-9-decalol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geosmin

> <Canonical_Smiles>
C[C@H]1CCC[C@@]2(C)CCCC[C@]12O

> <MMDid>
11696

> <Molecular_Formula>
C12H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.167065

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   34.0555  -24.5562    0.0000 C   0  0  1  0  0  0
   32.8357  -23.8525    0.0000 C   0  0  1  0  0  0
   35.2810  -23.8525    0.0000 C   0  0  2  0  0  0
   34.0555  -25.9577    0.0000 O   0  0
   32.8357  -22.4452    0.0000 C   0  0  2  0  0  0
   31.6395  -24.5562    0.0000 O   0  0
   35.2810  -22.4452    0.0000 C   0  0  3  0  0  0
   36.4949  -24.5562    0.0000 O   0  0
   34.0555  -21.7532    0.0000 O   0  0
   31.6395  -21.7532    0.0000 C   0  0
   36.4949  -21.7532    0.0000 O   0  0
   32.8582  -26.6487    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  5  9  1  0
  5 10  1  1
  7 11  1  4
  7  9  1  0
  4 12  1  0
M  END
> <Source_Id>
C16287

> <Synonyms>
D-Thevetose

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-Thevetose

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@@H](C)OC(O)[C@@H]1O

> <MMDid>
11697

> <Molecular_Formula>
C7H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.084125

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
   25.2700  -20.2300    0.0000 C   0  0
   25.2700  -21.6300    0.0000 C   0  0
   26.5300  -22.3300    0.0000 C   0  0
   27.7200  -21.6300    0.0000 C   0  0
   27.7200  -20.2300    0.0000 C   0  0
   26.5300  -19.5300    0.0000 C   0  0
   28.9100  -22.3300    0.0000 C   0  0
   30.1700  -21.6300    0.0000 C   0  0
   30.1700  -20.2300    0.0000 C   0  0
   28.9100  -19.5300    0.0000 O   0  3
   31.3600  -19.5300    0.0000 C   0  0
   32.5500  -20.1600    0.0000 C   0  0
   33.7400  -19.4600    0.0000 C   0  0
   33.7400  -18.0600    0.0000 C   0  0
   32.5500  -17.4300    0.0000 C   0  0
   31.3600  -18.1300    0.0000 C   0  0
   26.5300  -23.7300    0.0000 O   0  0
   24.0800  -19.5300    0.0000 O   0  0
   31.3600  -22.3300    0.0000 O   0  0
   35.0000  -17.3600    0.0000 O   0  0
   32.5724  -23.0300    0.0000 C   0  0  1  0  0  0
   32.5724  -24.4298    0.0000 C   0  0  1  0  0  0
   33.7848  -25.1298    0.0000 C   0  0  2  0  0  0
   34.9973  -24.4299    0.0000 C   0  0  1  0  0  0
   34.9973  -23.0300    0.0000 C   0  0  2  0  0  0
   33.7848  -22.3300    0.0000 O   0  0
   36.2118  -22.3289    0.0000 C   0  0
   33.7848  -26.5298    0.0000 O   0  0
   31.3432  -25.1397    0.0000 O   0  0
   36.2118  -25.1311    0.0000 O   0  0
   37.4082  -23.0198    0.0000 O   0  0
   38.5924  -22.3300    0.0000 C   0  0
   39.8049  -23.0300    0.0000 C   0  0
   41.0173  -22.3300    0.0000 C   0  0
   42.2297  -23.0300    0.0000 O   0  0
   38.5897  -20.9301    0.0000 O   0  0
   41.0173  -20.9300    0.0000 O   0  0
   35.0161  -27.2408    0.0000 C   0  0
   36.2211  -26.5452    0.0000 O   0  0
   35.0159  -28.6299    0.0000 C   0  0
   36.2163  -29.3232    0.0000 C   0  0
   37.4061  -28.6364    0.0000 O   0  0
   36.2163  -30.7298    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  1  0
  1 18  1  0
  8 19  1  0
 14 20  1  0
 21 19  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
 34 37  2  0
 28 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16288

> <Synonyms>
Pelargonidin 3-O-3'',6''-O-dimalonylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-3'',6''-O-dimalonylglucoside

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)cc4)[C@H](O)[C@H]1OC(=O)CC(=O)O

> <MMDid>
11698

> <Molecular_Formula>
C27H25O16

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
605.114814

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   33.4292  -24.4560    0.0000 C   0  0
   33.4292  -25.8583    0.0000 C   0  0
   34.6913  -26.5595    0.0000 C   0  0
   35.8833  -25.8583    0.0000 C   0  0
   35.8833  -24.4560    0.0000 C   0  0
   34.6913  -23.7548    0.0000 C   0  0
   37.0753  -26.5595    0.0000 C   0  0
   38.3374  -25.8583    0.0000 C   0  0
   38.3374  -24.4560    0.0000 C   0  0
   37.0753  -23.7548    0.0000 O   0  3
   39.5294  -23.7548    0.0000 C   0  0
   40.7214  -24.3859    0.0000 C   0  0
   41.9134  -23.6847    0.0000 C   0  0
   41.9134  -22.2824    0.0000 C   0  0
   40.7214  -21.6513    0.0000 C   0  0
   39.5294  -22.3525    0.0000 C   0  0
   34.6913  -28.0320    0.0000 O   0  0
   32.2372  -23.7548    0.0000 O   0  0
   39.5294  -26.5595    0.0000 O   0  0
   43.1755  -21.5812    0.0000 O   0  0
   43.1054  -24.3859    0.0000 O   0  0
   40.7214  -27.2607    0.0000 C   0  0  1  0  0  0
   40.7214  -28.6631    0.0000 C   0  0  1  0  0  0
   41.9835  -29.3642    0.0000 C   0  0  2  0  0  0
   43.1755  -28.6631    0.0000 C   0  0  1  0  0  0
   43.1755  -27.2607    0.0000 C   0  0  2  0  0  0
   41.9835  -26.5595    0.0000 O   0  0
   44.3675  -26.5595    0.0000 C   0  0
   41.9835  -30.7666    0.0000 O   0  0
   39.5294  -29.3642    0.0000 O   0  0
   44.3675  -29.3642    0.0000 O   0  0
   45.5595  -27.2607    0.0000 O   0  0
   46.7515  -26.5595    0.0000 C   0  0
   48.0136  -27.2607    0.0000 C   0  0
   49.2056  -26.5595    0.0000 C   0  0
   50.4678  -27.2607    0.0000 O   0  0
   46.7515  -25.1572    0.0000 O   0  0
   49.2056  -25.1572    0.0000 O   0  0
   43.1755  -31.4678    0.0000 C   0  0
   44.3675  -30.7666    0.0000 O   0  0
   43.1755  -32.8701    0.0000 C   0  0
   44.3675  -33.5713    0.0000 C   0  0
   45.5595  -32.8701    0.0000 O   0  0
   44.3675  -34.9736    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  1  0
  1 18  1  0
  8 19  1  0
 14 20  1  0
 13 21  1  0
 22 19  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 26 28  1  6
 24 29  1  6
 23 30  1  1
 25 31  1  1
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 35 38  2  0
 29 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16289

> <Synonyms>
Cyanidin 3-O-3'',6''-O-dimalonylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-3'',6''-O-dimalonylglucoside

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4ccc(O)c(O)c4)[C@H](O)[C@H]1OC(=O)CC(=O)O

> <MMDid>
11699

> <Molecular_Formula>
C27H25O17

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
621.109729

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
   33.4600  -24.4300    0.0000 C   0  0
   33.4600  -25.8300    0.0000 C   0  0
   34.7200  -26.5300    0.0000 C   0  0
   35.9100  -25.8300    0.0000 C   0  0
   35.9100  -24.4300    0.0000 C   0  0
   34.7200  -23.7300    0.0000 C   0  0
   37.1000  -26.5300    0.0000 C   0  0
   38.3600  -25.8300    0.0000 C   0  0
   38.3600  -24.4300    0.0000 C   0  0
   37.1000  -23.7300    0.0000 O   0  3
   39.5500  -23.7300    0.0000 C   0  0
   40.7400  -24.3600    0.0000 C   0  0
   41.9300  -23.6600    0.0000 C   0  0
   41.9300  -22.2600    0.0000 C   0  0
   40.7400  -21.6300    0.0000 C   0  0
   39.5500  -22.3300    0.0000 C   0  0
   34.7200  -28.0000    0.0000 O   0  0
   32.2700  -23.7300    0.0000 O   0  0
   39.5500  -26.5300    0.0000 O   0  0
   43.1900  -21.5600    0.0000 O   0  0
   43.1200  -24.3600    0.0000 O   0  0
   40.7400  -27.2300    0.0000 C   0  0  1  0  0  0
   40.7400  -28.6300    0.0000 C   0  0  1  0  0  0
   42.0000  -29.3300    0.0000 C   0  0  2  0  0  0
   43.1900  -28.6300    0.0000 C   0  0  1  0  0  0
   43.1900  -27.2300    0.0000 C   0  0  2  0  0  0
   42.0000  -26.5300    0.0000 O   0  0
   44.3800  -26.5300    0.0000 C   0  0
   42.0000  -30.8000    0.0000 O   0  0
   39.5500  -29.3300    0.0000 O   0  0
   44.3800  -29.3300    0.0000 O   0  0
   45.5700  -27.2300    0.0000 O   0  0
   46.7600  -26.5300    0.0000 C   0  0
   48.0200  -27.2300    0.0000 C   0  0
   49.2100  -26.5300    0.0000 C   0  0
   50.4700  -27.2300    0.0000 O   0  0
   46.7600  -25.1300    0.0000 O   0  0
   49.2100  -25.1300    0.0000 O   0  0
   43.1900  -31.5000    0.0000 C   0  0
   44.3800  -30.8000    0.0000 O   0  0
   43.1900  -32.9000    0.0000 C   0  0
   44.3800  -33.6000    0.0000 C   0  0
   45.5700  -32.9000    0.0000 O   0  0
   44.3800  -35.0000    0.0000 O   0  0
   40.7086  -20.2304    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  1  0
  1 18  1  0
  8 19  1  0
 14 20  1  0
 13 21  1  0
 22 19  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 26 28  1  6
 24 29  1  6
 23 30  1  1
 25 31  1  1
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 35 38  2  0
 29 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 15 45  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16290

> <Synonyms>
Delphinidin 3-O-3'',6''-O-dimalonylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-3'',6''-O-dimalonylglucoside

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4cc(O)c(O)c(O)c4)[C@H](O)[C@H]1OC(=O)CC(=O)O

> <MMDid>
11700

> <Molecular_Formula>
C27H25O18

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
637.104644

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
   14.6300  -22.2600    0.0000 C   0  0
   14.6300  -23.6600    0.0000 C   0  0
   15.8424  -24.3600    0.0000 C   0  0
   17.0549  -23.6600    0.0000 C   0  0
   17.0549  -22.2600    0.0000 C   0  0
   15.8424  -21.5600    0.0000 C   0  0
   18.2924  -21.5600    0.0000 C   0  0
   19.5049  -22.2600    0.0000 C   0  0
   20.7173  -21.5600    0.0000 C   0  0
   21.9297  -22.2600    0.0000 C   0  0
   23.1422  -21.5600    0.0000 C   0  0
   24.3546  -22.2600    0.0000 C   0  0
   25.5670  -21.5600    0.0000 C   0  0
   26.7795  -22.2600    0.0000 C   0  0
   27.9919  -21.5600    0.0000 C   0  0
   29.2044  -22.2600    0.0000 C   0  0
   30.4168  -21.5600    0.0000 C   0  0
   31.6292  -22.2600    0.0000 C   0  0
   32.8417  -21.5600    0.0000 C   0  0
   34.0541  -22.2600    0.0000 C   0  0
   35.2665  -21.5600    0.0000 C   0  0
   36.4790  -22.2600    0.0000 C   0  0
   37.6914  -21.5600    0.0000 C   0  0
   38.9038  -22.2600    0.0000 C   0  0
   40.1163  -21.5600    0.0000 C   0  0
   14.8525  -20.5701    0.0000 C   0  0
   16.8323  -20.5701    0.0000 C   0  0
   18.2860  -24.3710    0.0000 C   0  0
   20.7173  -20.1600    0.0000 C   0  0
   25.5670  -20.1601    0.0000 C   0  0
   31.6292  -23.6600    0.0000 C   0  0
   36.4790  -23.6600    0.0000 C   0  0
   41.3240  -22.2573    0.0000 C   0  0
   42.5364  -21.5573    0.0000 C   0  0
   42.5365  -20.1573    0.0000 C   0  0
   41.3288  -19.4600    0.0000 C   0  0
   40.1163  -20.1600    0.0000 C   0  0
   38.8992  -19.4572    0.0000 C   0  0
   40.3341  -23.2472    0.0000 C   0  0
   42.3139  -23.2472    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
  6 27  1  0
  4 28  1  0
  9 29  1  0
 13 30  1  0
 18 31  1  0
 22 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 25 37  2  0
 37 38  1  0
 33 39  1  0
 33 40  1  0
M  END
> <Source_Id>
C16291
LMPR01070091

> <Synonyms>
7,8-Dihydro-beta-carotene
LMPR01070091

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7,8-Dihydro-beta-carotene

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)\CCC2=C(C)CCCC2(C)C

> <MMDid>
11701

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 64 70  0  0  1  0            999 V2000
   33.5587  -27.2002    0.0000 C   0  0
   33.5587  -25.7962    0.0000 C   0  0
   32.4355  -25.0942    0.0000 C   0  0
   31.1719  -25.7962    0.0000 C   0  0
   31.1719  -27.2002    0.0000 C   0  0
   32.4355  -27.9021    0.0000 C   0  0
   34.6818  -27.9021    0.0000 C   0  0
   35.9454  -27.2002    0.0000 C   0  0
   35.9454  -25.7962    0.0000 C   0  0
   34.6818  -25.0942    0.0000 O   0  3
   32.4355  -29.3060    0.0000 O   0  0
   29.9786  -25.0942    0.0000 O   0  0
   37.1386  -25.0942    0.0000 C   0  0
   38.3320  -25.7962    0.0000 C   0  0
   39.5956  -25.0942    0.0000 C   0  0
   39.5956  -23.6903    0.0000 C   0  0
   38.4022  -22.9884    0.0000 C   0  0
   37.1386  -23.6903    0.0000 C   0  0
   40.7889  -22.9884    0.0000 O   0  0
   37.1386  -27.9021    0.0000 O   0  0
   31.2422  -30.0081    0.0000 C   0  0  2  0  0  0
   30.0488  -29.3060    0.0000 O   0  0
   28.7852  -30.0081    0.0000 C   0  0  1  0  0  0
   28.7852  -31.4822    0.0000 C   0  0  2  0  0  0
   29.9786  -32.1842    0.0000 C   0  0  1  0  0  0
   31.2422  -31.4822    0.0000 C   0  0  1  0  0  0
   27.5217  -29.3060    0.0000 C   0  0
   26.3283  -30.0081    0.0000 O   0  0
   27.5217  -32.1842    0.0000 O   0  0
   29.9786  -33.5881    0.0000 O   0  0
   32.4355  -32.1842    0.0000 O   0  0
   38.4022  -28.6041    0.0000 C   0  0  1  0  0  0
   38.4022  -29.9379    0.0000 C   0  0  1  0  0  0
   39.5956  -30.6398    0.0000 C   0  0  2  0  0  0
   40.7889  -29.9379    0.0000 C   0  0  1  0  0  0
   40.7889  -28.6041    0.0000 C   0  0  2  0  0  0
   39.5956  -27.9021    0.0000 O   0  0
   42.0525  -30.6398    0.0000 O   0  0
   37.1386  -30.7100    0.0000 O   0  0
   42.0525  -27.9021    0.0000 C   0  0
   39.5956  -32.0437    0.0000 O   0  0
   43.2459  -28.5339    0.0000 O   0  0
   44.4392  -27.9021    0.0000 C   0  0  1  0  0  0
   45.6326  -28.5339    0.0000 C   0  0  1  0  0  0
   46.8259  -27.8319    0.0000 C   0  0  1  0  0  0
   46.8259  -26.4280    0.0000 C   0  0  2  0  0  0
   45.6326  -25.7962    0.0000 C   0  0  1  0  0  0
   44.4392  -26.4982    0.0000 O   0  0
   45.6326  -24.3923    0.0000 C   0  0
   48.0193  -25.7261    0.0000 O   0  0
   48.0193  -28.6041    0.0000 O   0  0
   45.6326  -29.9379    0.0000 O   0  0
   49.2125  -26.4982    0.0000 C   0  0
   50.4761  -25.7962    0.0000 C   0  0
   51.6695  -26.4982    0.0000 C   0  0
   52.8628  -25.7962    0.0000 C   0  0
   49.2125  -27.9021    0.0000 O   0  0
   54.0562  -26.4280    0.0000 C   0  0
   55.3198  -25.7261    0.0000 C   0  0
   55.3198  -24.3221    0.0000 C   0  0
   54.1264  -23.6903    0.0000 C   0  0
   52.8628  -24.3923    0.0000 C   0  0
   56.5131  -23.6201    0.0000 O   0  0
   40.8048  -25.8059    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 32 20  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 35 38  1  1
 33 39  1  1
 36 40  1  6
 34 41  1  6
 40 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 43 48  1  0
 47 49  1  1
 46 50  1  6
 45 51  1  1
 44 52  1  1
 50 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 53 57  2  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 56 62  1  0
 60 63  1  0
 15 64  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16292

> <Synonyms>
Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c7ccc(O)cc7

> <MMDid>
11702

> <Molecular_Formula>
C42H47O22

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
903.256454

$$$$

  SciTegic01210910592D

 65 71  0  0  1  0            999 V2000
   33.6700  -37.5900    0.0000 C   0  0
   33.6700  -36.1900    0.0000 C   0  0
   32.5500  -35.4900    0.0000 C   0  0
   31.2900  -36.1900    0.0000 C   0  0
   31.2900  -37.5900    0.0000 C   0  0
   32.5500  -38.2900    0.0000 C   0  0
   34.7900  -38.2900    0.0000 C   0  0
   36.0500  -37.5900    0.0000 C   0  0
   36.0500  -36.1900    0.0000 C   0  0
   34.7900  -35.4900    0.0000 O   0  3
   32.5500  -39.6900    0.0000 O   0  0
   30.1000  -35.4900    0.0000 O   0  0
   37.2400  -35.4900    0.0000 C   0  0
   38.4300  -36.1900    0.0000 C   0  0
   39.6900  -35.4900    0.0000 C   0  0
   39.6900  -34.0900    0.0000 C   0  0
   38.5000  -33.3900    0.0000 C   0  0
   37.2400  -34.0900    0.0000 C   0  0
   40.8800  -33.3900    0.0000 O   0  0
   37.2400  -38.2900    0.0000 O   0  0
   31.3600  -40.3900    0.0000 C   0  0  2  0  0  0
   30.1700  -39.6900    0.0000 O   0  0
   28.9100  -40.3900    0.0000 C   0  0  1  0  0  0
   28.9100  -41.8600    0.0000 C   0  0  2  0  0  0
   30.1000  -42.5600    0.0000 C   0  0  1  0  0  0
   31.3600  -41.8600    0.0000 C   0  0  1  0  0  0
   27.6500  -39.6900    0.0000 C   0  0
   26.4600  -40.3900    0.0000 O   0  0
   27.6500  -42.5600    0.0000 O   0  0
   30.1000  -43.9600    0.0000 O   0  0
   32.5500  -42.5600    0.0000 O   0  0
   40.8800  -36.2600    0.0000 O   0  0
   42.1400  -35.5600    0.0000 C   0  0
   38.5000  -38.9900    0.0000 C   0  0  1  0  0  0
   38.5000  -40.3200    0.0000 C   0  0  1  0  0  0
   39.6900  -41.0200    0.0000 C   0  0  2  0  0  0
   40.8800  -40.3200    0.0000 C   0  0  1  0  0  0
   40.8800  -38.9900    0.0000 C   0  0  2  0  0  0
   39.6900  -38.2900    0.0000 O   0  0
   42.1400  -41.0200    0.0000 O   0  0
   37.2400  -41.0900    0.0000 O   0  0
   42.1400  -38.2900    0.0000 C   0  0
   39.6900  -42.4200    0.0000 O   0  0
   43.3300  -38.9200    0.0000 O   0  0
   44.5200  -38.2900    0.0000 C   0  0  1  0  0  0
   45.7100  -38.9200    0.0000 C   0  0  1  0  0  0
   46.9000  -38.2200    0.0000 C   0  0  1  0  0  0
   46.9000  -36.8200    0.0000 C   0  0  2  0  0  0
   45.7100  -36.1900    0.0000 C   0  0  1  0  0  0
   44.5200  -36.8900    0.0000 O   0  0
   45.7100  -34.7900    0.0000 C   0  0
   48.0900  -36.1200    0.0000 O   0  0
   48.0900  -38.9900    0.0000 O   0  0
   45.7100  -40.3200    0.0000 O   0  0
   49.2800  -36.8900    0.0000 C   0  0
   50.5400  -36.1900    0.0000 C   0  0
   51.7300  -36.8900    0.0000 C   0  0
   52.9200  -36.1900    0.0000 C   0  0
   49.2800  -38.2900    0.0000 O   0  0
   54.1100  -36.8200    0.0000 C   0  0
   55.3700  -36.1200    0.0000 C   0  0
   55.3700  -34.7200    0.0000 C   0  0
   54.1800  -34.0900    0.0000 C   0  0
   52.9200  -34.7900    0.0000 C   0  0
   56.5600  -34.0200    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 32 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 37 40  1  1
 35 41  1  1
 38 42  1  6
 36 43  1  6
 42 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 50  1  0
 49 51  1  1
 48 52  1  6
 47 53  1  1
 46 54  1  1
 52 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 55 59  2  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 58 64  1  0
 62 65  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16293

> <Synonyms>
Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Canonical_Smiles>
COc1cc(ccc1O)c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
11703

> <Molecular_Formula>
C43H49O22

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
917.272104

$$$$

  SciTegic01210910592D

 65 71  0  0  1  0            999 V2000
   33.5300  -34.6500    0.0000 C   0  0
   33.5300  -33.2500    0.0000 C   0  0
   32.4100  -32.5500    0.0000 C   0  0
   31.1500  -33.2500    0.0000 C   0  0
   31.1500  -34.6500    0.0000 C   0  0
   32.4100  -35.3500    0.0000 C   0  0
   34.6500  -35.3500    0.0000 C   0  0
   35.9100  -34.6500    0.0000 C   0  0
   35.9100  -33.2500    0.0000 C   0  0
   34.6500  -32.5500    0.0000 O   0  3
   32.4100  -36.7500    0.0000 O   0  0
   29.9600  -32.5500    0.0000 O   0  0
   37.1000  -32.5500    0.0000 C   0  0
   38.2900  -33.2500    0.0000 C   0  0
   39.5500  -32.5500    0.0000 C   0  0
   39.5500  -31.1500    0.0000 C   0  0
   38.3600  -30.4500    0.0000 C   0  0
   37.1000  -31.1500    0.0000 C   0  0
   40.7400  -30.4500    0.0000 O   0  0
   37.1000  -35.3500    0.0000 O   0  0
   31.2200  -37.4500    0.0000 C   0  0  2  0  0  0
   30.0300  -36.7500    0.0000 O   0  0
   28.7700  -37.4500    0.0000 C   0  0  1  0  0  0
   28.7700  -38.9200    0.0000 C   0  0  2  0  0  0
   29.9600  -39.6200    0.0000 C   0  0  1  0  0  0
   31.2200  -38.9200    0.0000 C   0  0  1  0  0  0
   27.5100  -36.7500    0.0000 C   0  0
   26.3200  -37.4500    0.0000 O   0  0
   27.5100  -39.6200    0.0000 O   0  0
   29.9600  -41.0200    0.0000 O   0  0
   32.4100  -39.6200    0.0000 O   0  0
   40.7400  -33.3200    0.0000 O   0  0
   38.3600  -29.0500    0.0000 O   0  0
   38.3600  -36.0500    0.0000 C   0  0  1  0  0  0
   38.3600  -37.3800    0.0000 C   0  0  1  0  0  0
   39.5500  -38.0800    0.0000 C   0  0  2  0  0  0
   40.7400  -37.3800    0.0000 C   0  0  1  0  0  0
   40.7400  -36.0500    0.0000 C   0  0  2  0  0  0
   39.5500  -35.3500    0.0000 O   0  0
   42.0000  -38.0800    0.0000 O   0  0
   37.1000  -38.1500    0.0000 O   0  0
   42.0000  -35.3500    0.0000 C   0  0
   39.5500  -39.4800    0.0000 O   0  0
   43.1900  -35.9800    0.0000 O   0  0
   44.3800  -35.3500    0.0000 C   0  0  1  0  0  0
   45.5700  -35.9800    0.0000 C   0  0  1  0  0  0
   46.7600  -35.2800    0.0000 C   0  0  1  0  0  0
   46.7600  -33.8800    0.0000 C   0  0  2  0  0  0
   45.5700  -33.2500    0.0000 C   0  0  1  0  0  0
   44.3800  -33.9500    0.0000 O   0  0
   45.5700  -31.8500    0.0000 C   0  0
   47.9500  -33.1800    0.0000 O   0  0
   47.9500  -36.0500    0.0000 O   0  0
   45.5700  -37.3800    0.0000 O   0  0
   49.1400  -33.9500    0.0000 C   0  0
   50.4000  -33.2500    0.0000 C   0  0
   51.5900  -33.9500    0.0000 C   0  0
   52.7800  -33.2500    0.0000 C   0  0
   49.1400  -35.3500    0.0000 O   0  0
   53.9700  -33.8800    0.0000 C   0  0
   55.2300  -33.1800    0.0000 C   0  0
   55.2300  -31.7800    0.0000 C   0  0
   54.0400  -31.1500    0.0000 C   0  0
   52.7800  -31.8500    0.0000 C   0  0
   56.4200  -31.0800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 17 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 37 40  1  1
 35 41  1  1
 38 42  1  6
 36 43  1  6
 42 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 50  1  0
 49 51  1  1
 48 52  1  6
 47 53  1  1
 46 54  1  1
 52 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 55 59  2  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 58 64  1  0
 62 65  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16294

> <Synonyms>
Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3c6cc(O)c(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c7ccc(O)cc7

> <MMDid>
11704

> <Molecular_Formula>
C42H47O23

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
919.251369

$$$$

  SciTegic01210910592D

 66 72  0  0  1  0            999 V2000
   34.1600  -32.4800    0.0000 C   0  0
   34.1600  -31.0800    0.0000 C   0  0
   33.0400  -30.3800    0.0000 C   0  0
   31.7800  -31.0800    0.0000 C   0  0
   31.7800  -32.4800    0.0000 C   0  0
   33.0400  -33.1800    0.0000 C   0  0
   35.2800  -33.1800    0.0000 C   0  0
   36.5400  -32.4800    0.0000 C   0  0
   36.5400  -31.0800    0.0000 C   0  0
   35.2800  -30.3800    0.0000 O   0  3
   33.0400  -34.5800    0.0000 O   0  0
   30.5900  -30.3800    0.0000 O   0  0
   37.7300  -30.3800    0.0000 C   0  0
   38.9200  -31.0800    0.0000 C   0  0
   40.1800  -30.3800    0.0000 C   0  0
   40.1800  -28.9800    0.0000 C   0  0
   38.9900  -28.2800    0.0000 C   0  0
   37.7300  -28.9800    0.0000 C   0  0
   41.3700  -28.2800    0.0000 O   0  0
   37.7300  -33.1800    0.0000 O   0  0
   31.8500  -35.2800    0.0000 C   0  0  2  0  0  0
   30.6600  -34.5800    0.0000 O   0  0
   29.4000  -35.2800    0.0000 C   0  0  1  0  0  0
   29.4000  -36.7500    0.0000 C   0  0  2  0  0  0
   30.5900  -37.4500    0.0000 C   0  0  1  0  0  0
   31.8500  -36.7500    0.0000 C   0  0  1  0  0  0
   28.1400  -34.5800    0.0000 C   0  0
   26.9500  -35.2800    0.0000 O   0  0
   28.1400  -37.4500    0.0000 O   0  0
   30.5900  -38.8500    0.0000 O   0  0
   33.0400  -37.4500    0.0000 O   0  0
   41.3700  -31.1500    0.0000 O   0  0
   38.9900  -26.8800    0.0000 O   0  0
   42.6300  -30.4500    0.0000 C   0  0
   38.9900  -33.8800    0.0000 C   0  0  1  0  0  0
   38.9900  -35.2100    0.0000 C   0  0  1  0  0  0
   40.1800  -35.9100    0.0000 C   0  0  2  0  0  0
   41.3700  -35.2100    0.0000 C   0  0  1  0  0  0
   41.3700  -33.8800    0.0000 C   0  0  2  0  0  0
   40.1800  -33.1800    0.0000 O   0  0
   42.6300  -35.9100    0.0000 O   0  0
   37.7300  -35.9800    0.0000 O   0  0
   42.6300  -33.1800    0.0000 C   0  0
   40.1800  -37.3100    0.0000 O   0  0
   43.8200  -33.8100    0.0000 O   0  0
   45.0100  -33.1800    0.0000 C   0  0  1  0  0  0
   46.2000  -33.8100    0.0000 C   0  0  1  0  0  0
   47.3900  -33.1100    0.0000 C   0  0  1  0  0  0
   47.3900  -31.7100    0.0000 C   0  0  2  0  0  0
   46.2000  -31.0800    0.0000 C   0  0  1  0  0  0
   45.0100  -31.7800    0.0000 O   0  0
   46.2000  -29.6800    0.0000 C   0  0
   48.5800  -31.0100    0.0000 O   0  0
   48.5800  -33.8800    0.0000 O   0  0
   46.2000  -35.2100    0.0000 O   0  0
   49.7700  -31.7800    0.0000 C   0  0
   51.0300  -31.0800    0.0000 C   0  0
   52.2200  -31.7800    0.0000 C   0  0
   53.4100  -31.0800    0.0000 C   0  0
   49.7700  -33.1800    0.0000 O   0  0
   54.6000  -31.7100    0.0000 C   0  0
   55.8600  -31.0100    0.0000 C   0  0
   55.8600  -29.6100    0.0000 C   0  0
   54.6700  -28.9800    0.0000 C   0  0
   53.4100  -29.6800    0.0000 C   0  0
   57.0500  -28.9100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 17 33  1  0
 32 34  1  0
 35 20  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
 38 41  1  1
 36 42  1  1
 39 43  1  6
 37 44  1  6
 43 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 46 51  1  0
 50 52  1  1
 49 53  1  6
 48 54  1  1
 47 55  1  1
 53 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 56 60  2  0
 59 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 59 65  1  0
 63 66  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16295

> <Synonyms>
Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Canonical_Smiles>
COc1cc(cc(O)c1O)c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
11705

> <Molecular_Formula>
C43H49O23

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
933.267019

$$$$

  SciTegic01210910592D

 67 73  0  0  1  0            999 V2000
   34.8661  -26.8847    0.0000 C   0  0
   34.8661  -25.4844    0.0000 C   0  0
   33.6759  -24.7843    0.0000 C   0  0
   32.4157  -25.4844    0.0000 C   0  0
   32.4157  -26.8847    0.0000 C   0  0
   33.6759  -27.5848    0.0000 C   0  0
   35.9863  -27.5848    0.0000 C   0  0
   37.2465  -26.8847    0.0000 C   0  0
   37.2465  -25.4844    0.0000 C   0  0
   35.9863  -24.7843    0.0000 O   0  3
   33.6759  -28.9851    0.0000 O   0  0
   31.2254  -24.7843    0.0000 O   0  0
   38.4367  -24.7843    0.0000 C   0  0
   39.6269  -25.4844    0.0000 C   0  0
   40.8871  -24.7843    0.0000 C   0  0
   40.8871  -23.3841    0.0000 C   0  0
   39.6969  -22.6840    0.0000 C   0  0
   38.4367  -23.3841    0.0000 C   0  0
   42.0773  -22.6840    0.0000 O   0  0
   38.4367  -27.5848    0.0000 O   0  0
   32.4857  -29.6852    0.0000 C   0  0  2  0  0  0
   31.2955  -28.9851    0.0000 O   0  0
   30.0352  -29.6852    0.0000 C   0  0  1  0  0  0
   30.0352  -31.1554    0.0000 C   0  0  2  0  0  0
   31.2254  -31.8556    0.0000 C   0  0  1  0  0  0
   32.4857  -31.1554    0.0000 C   0  0  1  0  0  0
   28.7750  -28.9851    0.0000 C   0  0
   27.5848  -29.6852    0.0000 O   0  0
   28.7750  -31.8556    0.0000 O   0  0
   31.2254  -33.2558    0.0000 O   0  0
   33.6759  -31.8556    0.0000 O   0  0
   42.0773  -25.5545    0.0000 O   0  0
   39.6969  -21.2837    0.0000 O   0  0
   43.3376  -24.8543    0.0000 C   0  0
   38.5067  -20.5836    0.0000 C   0  0
   39.6491  -28.2848    0.0000 C   0  0  1  0  0  0
   39.6490  -29.6797    0.0000 C   0  0  1  0  0  0
   40.8614  -30.3798    0.0000 C   0  0  2  0  0  0
   42.0739  -29.6799    0.0000 C   0  0  1  0  0  0
   42.0740  -28.2850    0.0000 C   0  0  2  0  0  0
   40.8616  -27.5849    0.0000 O   0  0
   43.2834  -30.3783    0.0000 O   0  0
   38.4148  -30.3924    0.0000 O   0  0
   43.2856  -27.5856    0.0000 C   0  0
   40.8613  -31.7799    0.0000 O   0  0
   44.4763  -28.2733    0.0000 O   0  0
   45.6661  -27.5864    0.0000 C   0  0  1  0  0  0
   46.8560  -28.2737    0.0000 C   0  0  1  0  0  0
   48.0686  -27.5739    0.0000 C   0  0  1  0  0  0
   48.0688  -26.1739    0.0000 C   0  0  2  0  0  0
   46.8789  -25.4867    0.0000 C   0  0  1  0  0  0
   45.6664  -26.1864    0.0000 O   0  0
   46.8791  -24.0802    0.0000 C   0  0
   49.2945  -25.4664    0.0000 O   0  0
   49.2995  -28.2850    0.0000 O   0  0
   46.8559  -29.6798    0.0000 O   0  0
   50.4924  -26.1800    0.0000 C   0  0
   51.7049  -25.4800    0.0000 C   0  0
   52.9173  -26.1800    0.0000 C   0  0
   54.1297  -25.4800    0.0000 C   0  0
   50.4829  -27.5799    0.0000 O   0  0
   55.3273  -26.1715    0.0000 C   0  0
   56.5398  -25.4716    0.0000 C   0  0
   56.5399  -24.0716    0.0000 C   0  0
   55.3424  -23.3801    0.0000 C   0  0
   54.1299  -24.0800    0.0000 C   0  0
   57.7637  -23.3650    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 17 33  1  0
 32 34  1  0
 33 35  1  0
 36 20  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 41  1  0
 39 42  1  1
 37 43  1  1
 40 44  1  6
 38 45  1  6
 44 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 47 52  1  0
 51 53  1  1
 50 54  1  6
 49 55  1  1
 48 56  1  1
 54 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 57 61  2  0
 60 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 60 66  1  0
 64 67  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16296

> <Synonyms>
Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
11706

> <Molecular_Formula>
C44H51O23

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
947.282669

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   34.9300  -27.5800    0.0000 C   0  0
   34.9300  -26.1800    0.0000 C   0  0
   33.7400  -25.4800    0.0000 C   0  0
   32.4800  -26.1800    0.0000 C   0  0
   32.4800  -27.5800    0.0000 C   0  0
   33.7400  -28.2800    0.0000 C   0  0
   36.0500  -28.2800    0.0000 C   0  0
   37.3100  -27.5800    0.0000 C   0  0
   37.3100  -26.1800    0.0000 C   0  0
   36.0500  -25.4800    0.0000 O   0  3
   33.7400  -29.6800    0.0000 O   0  0
   31.2900  -25.4800    0.0000 O   0  0
   38.5000  -25.4800    0.0000 C   0  0
   39.6900  -26.1800    0.0000 C   0  0
   41.0200  -25.4800    0.0000 C   0  0
   41.0200  -24.0800    0.0000 C   0  0
   39.7600  -23.3800    0.0000 C   0  0
   38.5000  -24.0800    0.0000 C   0  0
   42.2100  -23.3800    0.0000 O   0  0
   38.5000  -28.2800    0.0000 O   0  0
   39.6900  -28.9800    0.0000 C   0  0  1  0  0  0
   39.6900  -30.4500    0.0000 C   0  0  1  0  0  0
   40.8800  -31.1500    0.0000 C   0  0  2  0  0  0
   42.1400  -30.4500    0.0000 C   0  0  1  0  0  0
   42.1400  -28.9800    0.0000 C   0  0  2  0  0  0
   40.8800  -28.2800    0.0000 O   0  0
   43.3300  -28.2800    0.0000 C   0  0
   40.8800  -32.5500    0.0000 O   0  0
   38.4300  -31.1500    0.0000 O   0  0
   43.3300  -31.1500    0.0000 O   0  0
   44.5200  -28.9800    0.0000 O   0  0
   45.7100  -28.3500    0.0000 C   0  0
   46.9000  -29.0500    0.0000 C   0  0
   48.1600  -28.3500    0.0000 C   0  0
   49.3500  -29.0500    0.0000 C   0  0
   45.7100  -26.9500    0.0000 O   0  0
   49.3500  -30.4500    0.0000 C   0  0
   50.5400  -31.1500    0.0000 C   0  0
   51.7300  -30.4500    0.0000 C   0  0
   51.7300  -29.0500    0.0000 C   0  0
   50.5400  -28.3500    0.0000 C   0  0
   52.9900  -31.1500    0.0000 O   0  0
   52.9453  -28.3549    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 40 43  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16297

> <Synonyms>
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)cc5)[C@H](O)[C@H]1O

> <MMDid>
11707

> <Molecular_Formula>
C30H27O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
595.145719

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   41.3700  -27.2300    0.0000 C   0  0
   41.3700  -25.8300    0.0000 C   0  0
   40.1800  -25.1300    0.0000 C   0  0
   38.9200  -25.8300    0.0000 C   0  0
   38.9200  -27.2300    0.0000 C   0  0
   40.1800  -27.9300    0.0000 C   0  0
   42.4900  -27.9300    0.0000 C   0  0
   43.7500  -27.2300    0.0000 C   0  0
   43.7500  -25.8300    0.0000 C   0  0
   42.4900  -25.1300    0.0000 O   0  3
   40.1800  -29.3300    0.0000 O   0  0
   37.7300  -25.1300    0.0000 O   0  0
   44.9400  -25.1300    0.0000 C   0  0
   46.1300  -25.8300    0.0000 C   0  0
   47.3900  -25.1300    0.0000 C   0  0
   47.3900  -23.7300    0.0000 C   0  0
   46.2000  -23.0300    0.0000 C   0  0
   44.9400  -23.7300    0.0000 C   0  0
   48.5800  -23.0300    0.0000 O   0  0
   44.9400  -27.9300    0.0000 O   0  0
   48.5800  -25.8300    0.0000 O   0  0
   38.9200  -30.0300    0.0000 C   0  0  2  0  0  0
   37.7300  -29.3300    0.0000 O   0  0
   36.5400  -30.0300    0.0000 C   0  0  1  0  0  0
   36.5400  -31.4300    0.0000 C   0  0  2  0  0  0
   37.7300  -32.1300    0.0000 C   0  0  1  0  0  0
   38.9200  -31.4300    0.0000 C   0  0  1  0  0  0
   35.3500  -29.3300    0.0000 C   0  0
   34.1600  -30.0300    0.0000 O   0  0
   35.2800  -32.0600    0.0000 O   0  0
   37.7300  -33.5300    0.0000 O   0  0
   40.1800  -32.1300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 15 21  1  0
 22 11  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 28 29  1  0
 25 30  1  6
 26 31  1  1
 27 32  1  6
M  CHG  1  10   1
M  END
> <Source_Id>
C16298

> <Synonyms>
Cyanidin 5-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 5-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O)cc23)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11708

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
449.108939

$$$$

  SciTegic01210910592D

 60 65  0  0  1  0            999 V2000
   39.5458  -27.2053    0.0000 C   0  0
   39.5458  -25.8029    0.0000 C   0  0
   38.3538  -25.1018    0.0000 C   0  0
   37.0917  -25.8029    0.0000 C   0  0
   37.0917  -27.2053    0.0000 C   0  0
   38.3538  -27.9064    0.0000 C   0  0
   40.6676  -27.9064    0.0000 C   0  0
   41.9297  -27.2053    0.0000 C   0  0
   41.9297  -25.8029    0.0000 C   0  0
   40.6676  -25.1018    0.0000 O   0  3
   38.3538  -29.3088    0.0000 O   0  0
   35.8997  -25.1018    0.0000 O   0  0
   43.1217  -25.1018    0.0000 C   0  0
   44.3137  -25.8029    0.0000 C   0  0
   45.6459  -25.1018    0.0000 C   0  0
   45.6459  -23.6995    0.0000 C   0  0
   44.3838  -22.9983    0.0000 C   0  0
   43.1217  -23.6995    0.0000 C   0  0
   46.8379  -22.9983    0.0000 O   0  0
   43.1217  -27.9064    0.0000 O   0  0
   46.8379  -25.8029    0.0000 O   0  0
   37.0917  -30.0099    0.0000 C   0  0  2  0  0  0
   35.8997  -29.3088    0.0000 O   0  0
   34.7077  -30.0099    0.0000 C   0  0  1  0  0  0
   34.7077  -31.4123    0.0000 C   0  0  2  0  0  0
   35.8997  -32.1134    0.0000 C   0  0  1  0  0  0
   37.0917  -31.4123    0.0000 C   0  0  1  0  0  0
   33.5157  -29.3088    0.0000 C   0  0
   32.3238  -30.0099    0.0000 O   0  0
   33.4456  -32.0433    0.0000 O   0  0
   35.8997  -33.5157    0.0000 O   0  0
   38.3538  -32.1134    0.0000 O   0  0
   31.1318  -29.3088    0.0000 C   0  0
   29.9398  -30.0099    0.0000 C   0  0
   31.1318  -27.9064    0.0000 O   0  0
   28.7478  -29.3088    0.0000 C   0  0
   27.5559  -30.0099    0.0000 O   0  0
   28.7478  -27.9064    0.0000 O   0  0
   44.3341  -28.6064    0.0000 C   0  0  1  0  0  0
   44.3345  -30.0298    0.0000 C   0  0  1  0  0  0
   45.5472  -30.7294    0.0000 C   0  0  2  0  0  0
   46.7594  -30.0291    0.0000 C   0  0  1  0  0  0
   46.7590  -28.6057    0.0000 C   0  0  2  0  0  0
   45.5464  -27.9061    0.0000 O   0  0
   47.9614  -27.9113    0.0000 C   0  0
   45.5476  -32.1298    0.0000 O   0  0
   43.1040  -30.7410    0.0000 O   0  0
   47.9729  -30.7292    0.0000 O   0  0
   49.1734  -28.6107    0.0000 O   0  0
   50.3524  -27.9300    0.0000 C   0  0
   51.5649  -28.6300    0.0000 C   0  0
   52.7773  -27.9300    0.0000 C   0  0
   53.9897  -28.6300    0.0000 C   0  0
   50.3524  -26.5302    0.0000 O   0  0
   53.9897  -30.0299    0.0000 C   0  0
   55.2022  -30.7299    0.0000 C   0  0
   56.4146  -30.0299    0.0000 C   0  0
   56.4146  -28.6300    0.0000 C   0  0
   55.2022  -27.9300    0.0000 C   0  0
   57.6311  -30.7322    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 15 21  1  0
 22 11  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 28 29  1  0
 25 30  1  6
 26 31  1  1
 27 32  1  6
 29 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 39 20  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 44  1  0
 43 45  1  6
 41 46  1  6
 40 47  1  1
 42 48  1  1
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 50 54  2  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 53 59  1  0
 57 60  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16299

> <Synonyms>
Malonylshisonin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Malonylshisonin

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)c6ccc(O)c(O)c6)[C@@H]1O

> <MMDid>
11709

> <Molecular_Formula>
C39H39O21

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
843.198939

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   30.1700  -25.2700    0.0000 C   0  0
   28.9100  -24.5700    0.0000 C   0  0
   27.7200  -25.2700    0.0000 C   0  0
   26.5300  -24.5700    0.0000 C   0  0
   25.2700  -25.2700    0.0000 C   0  0
   24.0800  -24.5700    0.0000 C   0  0
   22.8900  -25.2700    0.0000 O   0  0
   24.0800  -23.1700    0.0000 O   0  0
   31.5700  -25.2700    0.0000 C   0  0
   32.7600  -24.5700    0.0000 C   0  0
   34.0200  -25.2700    0.0000 C   0  0
   35.4200  -25.2700    0.0000 C   0  0
   36.6100  -24.5700    0.0000 C   0  0
   37.8700  -25.2700    0.0000 C   0  0
   39.2700  -25.2700    0.0000 C   0  0
   40.4600  -24.5700    0.0000 C   0  0
   41.7200  -25.2700    0.0000 C   0  0
   43.1200  -25.2700    0.0000 C   0  0
   44.3100  -24.5700    0.0000 C   0  0
   45.5700  -25.2700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  2  0
  9 10  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source_Id>
C16300
LMFA01030357

> <Synonyms>
Stearidonic acid
 6,9,12,15-Octadecatetraenoic acid
 (6Z,9Z,12Z,15Z)-Octadecatetraenoic acid
LMFA01030357

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Stearidonic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
11710

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
   25.9000  -40.8100    0.0000 C   0  0
   25.9000  -39.4100    0.0000 C   0  0
   24.6876  -38.7100    0.0000 C   0  0
   23.4751  -39.4100    0.0000 C   0  0
   23.4751  -40.8100    0.0000 C   0  0
   24.6876  -41.5100    0.0000 C   0  0
   27.1124  -41.5100    0.0000 C   0  0
   28.3249  -40.8100    0.0000 C   0  0
   28.3249  -39.4100    0.0000 C   0  0
   27.1124  -38.7100    0.0000 O   0  3
   29.5560  -41.5210    0.0000 O   0  0
   29.5560  -38.6990    0.0000 C   0  0
   30.7612  -39.3947    0.0000 C   0  0
   31.9735  -38.6946    0.0000 C   0  0
   31.9735  -37.2946    0.0000 C   0  0
   30.7683  -36.5989    0.0000 C   0  0
   29.5559  -37.2990    0.0000 C   0  0
   30.7685  -35.2104    0.0000 O   0  0
   33.1914  -36.5912    0.0000 O   0  0
   33.2051  -39.4054    0.0000 O   0  0
   24.6876  -42.9098    0.0000 O   0  0
   22.2440  -38.6990    0.0000 O   0  0
   30.7684  -42.2210    0.0000 C   0  0  1  0  0  0
   30.7687  -43.6096    0.0000 C   0  0  1  0  0  0
   31.9813  -44.3094    0.0000 C   0  0  2  0  0  0
   33.1936  -43.6092    0.0000 C   0  0  1  0  0  0
   33.1933  -42.2206    0.0000 C   0  0  2  0  0  0
   31.9807  -41.5208    0.0000 O   0  0
   34.4001  -41.5235    0.0000 C   0  0
   31.9815  -45.7100    0.0000 O   0  0
   29.5799  -44.2966    0.0000 O   0  0
   34.3962  -44.3034    0.0000 O   0  0
   35.5843  -42.2068    0.0000 O   0  0
   36.7724  -41.5100    0.0000 C   0  0
   37.9849  -42.2100    0.0000 C   0  0
   39.1973  -41.5100    0.0000 C   0  0
   40.4097  -42.2100    0.0000 O   0  0
   36.7677  -40.1101    0.0000 O   0  0
   39.1973  -40.1100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 16 18  1  0
 15 19  1  0
 14 20  1  0
  6 21  1  0
  4 22  1  0
 23 11  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 27 29  1  6
 25 30  1  6
 24 31  1  1
 26 32  1  1
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  2  0
 36 39  2  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16301

> <Synonyms>
Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2c4cc(O)c(O)c(O)c4)[C@@H]1O

> <MMDid>
11711

> <Molecular_Formula>
C24H23O15

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
551.104249

$$$$

  SciTegic01210910592D

 61 66  0  0  1  0            999 V2000
   34.1108  -28.9383    0.0000 C   0  0
   34.1108  -30.4062    0.0000 C   0  0
   35.2991  -31.1051    0.0000 C   0  0
   36.5573  -30.4062    0.0000 C   0  0
   36.5573  -28.9383    0.0000 C   0  0
   35.2991  -28.2393    0.0000 C   0  0
   37.7455  -31.1051    0.0000 C   0  0
   38.9338  -30.4062    0.0000 C   0  0
   38.9338  -28.9383    0.0000 C   0  0
   37.7455  -28.2393    0.0000 O   0  3
   40.1221  -28.2393    0.0000 C   0  0
   41.3104  -28.9383    0.0000 C   0  0
   42.5686  -28.2393    0.0000 C   0  0
   42.5686  -26.8413    0.0000 C   0  0
   41.3803  -26.1423    0.0000 C   0  0
   40.1221  -26.8413    0.0000 C   0  0
   41.3803  -24.7443    0.0000 O   0  0
   43.7569  -26.1423    0.0000 O   0  0
   43.7569  -28.9383    0.0000 O   0  0
   35.2991  -32.5031    0.0000 O   0  0
   32.9225  -28.2393    0.0000 O   0  0
   40.1221  -31.1051    0.0000 O   0  0
   40.1920  -24.0453    0.0000 C   0  0  2  0  0  0
   40.1920  -22.6474    0.0000 O   0  0
   39.0037  -21.9484    0.0000 C   0  0  1  0  0  0
   37.7455  -22.6474    0.0000 C   0  0  2  0  0  0
   37.7455  -24.0453    0.0000 C   0  0  1  0  0  0
   39.0037  -24.7443    0.0000 C   0  0  1  0  0  0
   39.0037  -20.5504    0.0000 C   0  0
   40.1920  -19.9213    0.0000 O   0  0
   36.5573  -21.9484    0.0000 O   0  0
   36.5573  -24.7443    0.0000 O   0  0
   39.0037  -26.1423    0.0000 O   0  0
   44.9817  -28.2445    0.0000 C   0  0  1  0  0  0
   46.1936  -28.9578    0.0000 C   0  0  1  0  0  0
   47.4118  -28.2679    0.0000 C   0  0  2  0  0  0
   47.4236  -26.8680    0.0000 C   0  0  1  0  0  0
   46.2117  -26.1547    0.0000 C   0  0  2  0  0  0
   44.9934  -26.8445    0.0000 O   0  0
   46.2230  -24.7802    0.0000 C   0  0
   48.6072  -28.9717    0.0000 O   0  0
   48.6112  -26.1953    0.0000 O   0  0
   46.1816  -30.3799    0.0000 O   0  0
   47.4237  -24.0999    0.0000 O   0  0
   41.3346  -31.8051    0.0000 C   0  0  1  0  0  0
   41.3339  -33.1796    0.0000 C   0  0  1  0  0  0
   42.5461  -33.8801    0.0000 C   0  0  2  0  0  0
   43.7588  -33.1807    0.0000 C   0  0  1  0  0  0
   43.7594  -31.8062    0.0000 C   0  0  2  0  0  0
   42.5473  -31.1057    0.0000 O   0  0
   44.9763  -31.1045    0.0000 C   0  0
   46.2023  -31.8138    0.0000 O   0  0
   44.9640  -33.8773    0.0000 O   0  0
   42.5454  -35.2799    0.0000 O   0  0
   40.0958  -33.8941    0.0000 O   0  0
   47.4281  -31.1078    0.0000 C   0  0
   48.6509  -31.8160    0.0000 C   0  0
   47.4291  -29.6803    0.0000 O   0  0
   49.8488  -31.1269    0.0000 C   0  0
   51.0634  -31.8307    0.0000 O   0  0
   49.8508  -29.7500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  3 20  1  0
  1 21  1  0
  8 22  1  0
 23 17  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 29 30  1  0
 26 31  1  6
 27 32  1  1
 28 33  1  6
 34 19  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 37 42  1  1
 35 43  1  1
 40 44  1  0
 45 22  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 50  1  0
 49 51  1  6
 51 52  1  0
 48 53  1  1
 47 54  1  6
 46 55  1  1
 52 56  1  0
 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16303

> <Synonyms>
Ternatin C5

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ternatin C5

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)c4[o+]c5cc(O)cc(O)c5cc4O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11712

> <Molecular_Formula>
C36H43O25

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
875.209899

$$$$

  SciTegic01210910592D

 50 54  0  0  1  0            999 V2000
   33.5300  -29.6800    0.0000 C   0  0
   33.5300  -31.1500    0.0000 C   0  0
   34.7200  -31.8500    0.0000 C   0  0
   35.9800  -31.1500    0.0000 C   0  0
   35.9800  -29.6800    0.0000 C   0  0
   34.7200  -28.9800    0.0000 C   0  0
   37.1700  -31.8500    0.0000 C   0  0
   38.3600  -31.1500    0.0000 C   0  0
   38.3600  -29.6800    0.0000 C   0  0
   37.1700  -28.9800    0.0000 O   0  3
   39.5500  -28.9800    0.0000 C   0  0
   40.7400  -29.6800    0.0000 C   0  0
   42.0000  -28.9800    0.0000 C   0  0
   42.0000  -27.5800    0.0000 C   0  0
   40.8100  -26.8800    0.0000 C   0  0
   39.5500  -27.5800    0.0000 C   0  0
   40.8100  -25.4800    0.0000 O   0  0
   43.1200  -26.8800    0.0000 O   0  0
   43.1200  -29.6800    0.0000 O   0  0
   34.7200  -33.2500    0.0000 O   0  0
   32.3400  -28.9800    0.0000 O   0  0
   39.5500  -31.8500    0.0000 O   0  0
   39.6200  -24.7800    0.0000 C   0  0  2  0  0  0
   39.6200  -23.3800    0.0000 O   0  0
   38.4300  -22.6800    0.0000 C   0  0  1  0  0  0
   37.1700  -23.3800    0.0000 C   0  0  2  0  0  0
   37.1700  -24.7800    0.0000 C   0  0  1  0  0  0
   38.4300  -25.4800    0.0000 C   0  0  1  0  0  0
   38.4300  -21.2800    0.0000 C   0  0
   39.6200  -20.6500    0.0000 O   0  0
   35.9800  -22.6800    0.0000 O   0  0
   35.9800  -25.4800    0.0000 O   0  0
   38.4300  -26.8800    0.0000 O   0  0
   40.7400  -32.5500    0.0000 C   0  0  1  0  0  0
   40.7400  -33.8800    0.0000 C   0  0  1  0  0  0
   41.9300  -34.5800    0.0000 C   0  0  2  0  0  0
   43.1900  -33.8800    0.0000 C   0  0  1  0  0  0
   43.1900  -32.5500    0.0000 C   0  0  2  0  0  0
   41.9300  -31.8500    0.0000 O   0  0
   44.3800  -31.8500    0.0000 C   0  0
   45.5700  -32.5500    0.0000 O   0  0
   44.3800  -34.5800    0.0000 O   0  0
   41.9300  -35.9800    0.0000 O   0  0
   39.4800  -34.6500    0.0000 O   0  0
   46.8300  -31.8500    0.0000 C   0  0
   48.0200  -32.5500    0.0000 C   0  0
   46.8300  -30.3800    0.0000 O   0  0
   49.2800  -31.8500    0.0000 C   0  0
   50.4700  -32.5500    0.0000 O   0  0
   49.2800  -30.4500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  3 20  1  0
  1 21  1  0
  8 22  1  0
 23 17  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 29 30  1  0
 26 31  1  6
 27 32  1  1
 28 33  1  6
 34 22  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 40 41  1  0
 37 42  1  1
 36 43  1  6
 35 44  1  1
 41 45  1  0
 45 46  1  0
 45 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16304

> <Synonyms>
Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)c3[o+]c4cc(O)cc(O)c4cc3O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11713

> <Molecular_Formula>
C30H33O20

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
713.157074

$$$$

  SciTegic01210910592D

 42 46  0  0  1  0            999 V2000
   35.9668  -24.3761    0.0000 C   0  0
   35.9668  -25.8513    0.0000 C   0  0
   37.1610  -26.5537    0.0000 C   0  0
   38.4254  -25.8513    0.0000 C   0  0
   38.4254  -24.3761    0.0000 C   0  0
   37.1610  -23.6736    0.0000 C   0  0
   39.6196  -26.5537    0.0000 C   0  0
   40.8138  -25.8513    0.0000 C   0  0
   40.8138  -24.3761    0.0000 C   0  0
   39.6196  -23.6736    0.0000 O   0  3
   41.9378  -23.6736    0.0000 C   0  0
   43.1320  -24.3761    0.0000 C   0  0
   44.3964  -23.6736    0.0000 C   0  0
   44.3964  -22.2687    0.0000 C   0  0
   43.2022  -21.5662    0.0000 C   0  0
   41.9378  -22.2687    0.0000 C   0  0
   45.5906  -21.5662    0.0000 O   0  0
   37.1610  -27.9587    0.0000 O   0  0
   34.7726  -23.6736    0.0000 O   0  0
   41.9378  -26.5537    0.0000 O   0  0
   43.2022  -27.2562    0.0000 C   0  0  1  0  0  0
   43.2022  -28.6611    0.0000 C   0  0  1  0  0  0
   44.3964  -29.3636    0.0000 C   0  0  2  0  0  0
   45.5906  -28.6611    0.0000 C   0  0  1  0  0  0
   45.5906  -27.2562    0.0000 C   0  0  2  0  0  0
   44.3964  -26.5537    0.0000 O   0  0
   46.7848  -26.5537    0.0000 C   0  0
   47.9790  -27.2562    0.0000 O   0  0
   44.3964  -30.7685    0.0000 O   0  0
   46.7848  -29.3636    0.0000 O   0  0
   42.0080  -29.3636    0.0000 O   0  0
   42.0080  -30.7685    0.0000 C   0  0  1  0  0  0
   40.8138  -31.4710    0.0000 C   0  0  1  0  0  0
   40.8138  -32.8759    0.0000 C   0  0  2  0  0  0
   42.0080  -33.5784    0.0000 C   0  0  1  0  0  0
   43.2022  -32.8759    0.0000 C   0  0  2  0  0  0
   43.2022  -31.4710    0.0000 O   0  0
   44.3964  -33.5784    0.0000 C   0  0
   42.0080  -34.9833    0.0000 O   0  0
   39.6196  -33.5784    0.0000 O   0  0
   39.6196  -30.7685    0.0000 O   0  0
   45.5901  -32.8959    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  1  0
  1 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 27 28  1  0
 23 29  1  6
 24 30  1  1
 22 31  1  1
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  6
 35 39  1  1
 34 40  1  6
 33 41  1  1
 38 42  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16305

> <Synonyms>
Pelargonidin 3-O-sophoroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-sophoroside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11714

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
595.166849

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   35.9678  -24.3991    0.0000 C   0  0
   35.9678  -25.8715    0.0000 C   0  0
   37.1597  -26.5726    0.0000 C   0  0
   38.4217  -25.8715    0.0000 C   0  0
   38.4217  -24.3991    0.0000 C   0  0
   37.1597  -23.6980    0.0000 C   0  0
   39.6136  -26.5726    0.0000 C   0  0
   40.8056  -25.8715    0.0000 C   0  0
   40.8056  -24.3991    0.0000 C   0  0
   39.6136  -23.6980    0.0000 O   0  3
   41.9274  -23.6980    0.0000 C   0  0
   43.1193  -24.3991    0.0000 C   0  0
   44.3813  -23.6980    0.0000 C   0  0
   44.3813  -22.2958    0.0000 C   0  0
   43.1894  -21.5946    0.0000 C   0  0
   41.9274  -22.2958    0.0000 C   0  0
   45.5732  -21.5946    0.0000 O   0  0
   37.1597  -27.9749    0.0000 O   0  0
   34.7759  -23.6980    0.0000 O   0  0
   41.9274  -26.5726    0.0000 O   0  0
   43.1894  -27.2737    0.0000 C   0  0  1  0  0  0
   43.1894  -28.6760    0.0000 C   0  0  1  0  0  0
   44.3813  -29.3771    0.0000 C   0  0  2  0  0  0
   45.5732  -28.6760    0.0000 C   0  0  1  0  0  0
   45.5732  -27.2737    0.0000 C   0  0  2  0  0  0
   44.3813  -26.5726    0.0000 O   0  0
   46.7651  -26.5726    0.0000 C   0  0
   47.9570  -27.2737    0.0000 O   0  0
   44.3813  -30.8495    0.0000 O   0  0
   46.7651  -29.3771    0.0000 O   0  0
   41.9975  -29.3771    0.0000 O   0  0
   41.9975  -30.8495    0.0000 C   0  0  1  0  0  0
   40.8056  -31.5506    0.0000 C   0  0  1  0  0  0
   40.8056  -32.9529    0.0000 C   0  0  2  0  0  0
   41.9975  -33.6540    0.0000 C   0  0  1  0  0  0
   43.1894  -32.9529    0.0000 C   0  0  2  0  0  0
   43.1894  -31.5506    0.0000 O   0  0
   44.3813  -33.6540    0.0000 C   0  0
   41.9975  -35.0562    0.0000 O   0  0
   39.6136  -33.6540    0.0000 O   0  0
   39.6136  -30.8495    0.0000 O   0  0
   45.5732  -24.3991    0.0000 O   0  0
   45.5915  -32.9684    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  1  0
  1 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 27 28  1  0
 23 29  1  6
 24 30  1  1
 22 31  1  1
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  6
 35 39  1  1
 34 40  1  6
 33 41  1  1
 13 42  1  0
 38 43  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16306

> <Synonyms>
Cyanidin 3-O-sophoroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-sophoroside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11715

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
611.161764

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   35.9782  -25.1288    0.0000 C   0  0
   35.9782  -26.5987    0.0000 C   0  0
   37.1682  -27.2987    0.0000 C   0  0
   38.4281  -26.5987    0.0000 C   0  0
   38.4281  -25.1288    0.0000 C   0  0
   37.1682  -24.4288    0.0000 C   0  0
   39.6181  -27.2987    0.0000 C   0  0
   40.8080  -26.5987    0.0000 C   0  0
   40.8080  -25.1288    0.0000 C   0  0
   39.6181  -24.4288    0.0000 O   0  3
   41.9280  -24.4288    0.0000 C   0  0
   43.1179  -25.1288    0.0000 C   0  0
   44.3778  -24.4288    0.0000 C   0  0
   44.3778  -23.0289    0.0000 C   0  0
   43.1879  -22.2589    0.0000 C   0  0
   41.9280  -23.0289    0.0000 C   0  0
   45.5678  -22.2589    0.0000 O   0  0
   37.1682  -28.6986    0.0000 O   0  0
   34.7883  -24.4288    0.0000 O   0  0
   41.9280  -27.2987    0.0000 O   0  0
   43.1879  -27.9986    0.0000 C   0  0  1  0  0  0
   43.1879  -29.3986    0.0000 C   0  0  1  0  0  0
   44.3778  -30.0985    0.0000 C   0  0  2  0  0  0
   45.5678  -29.3986    0.0000 C   0  0  1  0  0  0
   45.5678  -27.9986    0.0000 C   0  0  2  0  0  0
   44.3778  -27.2987    0.0000 O   0  0
   46.7577  -27.2987    0.0000 C   0  0
   47.9477  -27.9986    0.0000 O   0  0
   44.3778  -31.5685    0.0000 O   0  0
   46.7577  -30.0985    0.0000 O   0  0
   41.9979  -30.0985    0.0000 O   0  0
   41.9979  -31.5685    0.0000 C   0  0  1  0  0  0
   40.8080  -32.2684    0.0000 C   0  0  1  0  0  0
   40.8080  -33.6684    0.0000 C   0  0  2  0  0  0
   41.9979  -34.3683    0.0000 C   0  0  1  0  0  0
   43.1879  -33.6684    0.0000 C   0  0  2  0  0  0
   43.1879  -32.2684    0.0000 O   0  0
   44.3778  -34.3683    0.0000 C   0  0
   41.9979  -35.7683    0.0000 O   0  0
   39.6181  -34.3683    0.0000 O   0  0
   39.6181  -31.5685    0.0000 O   0  0
   45.5678  -25.1288    0.0000 O   0  0
   43.1879  -20.8590    0.0000 O   0  0
   45.5968  -33.6777    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  1  0
  1 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 27 28  1  0
 23 29  1  6
 24 30  1  1
 22 31  1  1
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  6
 35 39  1  1
 34 40  1  6
 33 41  1  1
 13 42  1  0
 15 43  1  0
 38 44  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16307

> <Synonyms>
Delphinidin 3-O-sophoroside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-sophoroside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc4c(O)cc(O)cc4[o+]c3c5cc(O)c(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11716

> <Molecular_Formula>
C27H31O17

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
627.156679

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   12.9697  -20.3700    0.0000 O   0  0
   14.1822  -19.6700    0.0000 C   0  0
   15.3946  -20.3700    0.0000 C   0  0
   16.6070  -19.6700    0.0000 C   0  0
   17.8195  -20.3700    0.0000 C   0  0
   19.0319  -19.6700    0.0000 C   0  0
   20.2444  -20.3700    0.0000 C   0  0
   21.4568  -19.6700    0.0000 C   0  0
   22.6692  -20.3700    0.0000 C   0  0
   23.8817  -19.6700    0.0000 C   0  0
   25.0941  -20.3700    0.0000 C   0  0
   26.3065  -19.6700    0.0000 C   0  0
   27.5190  -20.3700    0.0000 C   0  0
   28.7314  -19.6700    0.0000 O   0  0
   27.5190  -21.7700    0.0000 O   0  0
   14.1822  -18.2703    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
M  END
> <Source_Id>
C16308
HMDB00933
LMFA01170002

> <Synonyms>
Traumatic acid
 (2E)-Dodecenedioic acid
 Dodec-2-enedioic acid
Traumatic acid
LMFA01170002

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Traumatic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCC\C=C\C(=O)O

> <MMDid>
11717

> <Molecular_Formula>
C12H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.13616

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   26.1999  -24.5703    0.0000 O   0  0
   27.4124  -23.8703    0.0000 C   0  0
   28.6248  -24.5703    0.0000 C   0  0
   29.8372  -23.8703    0.0000 C   0  0
   31.0497  -24.5703    0.0000 C   0  0
   32.2621  -23.8703    0.0000 C   0  0
   33.4747  -24.5703    0.0000 C   0  0
   34.6871  -23.8703    0.0000 C   0  0
   35.8995  -24.5703    0.0000 C   0  0
   37.1120  -23.8703    0.0000 C   0  0
   38.3244  -24.5703    0.0000 C   0  0
   39.5368  -23.8703    0.0000 C   0  0
   40.7494  -24.5703    0.0000 C   0  0
   41.9618  -23.8703    0.0000 O   0  0
   40.7494  -25.9703    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Source_Id>
C16309
LMFA01060093

> <Synonyms>
Traumatin
 (10E)-12-Oxododecenoic acid
LMFA01060093

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Traumatin

> <Canonical_Smiles>
OC(=O)CCCCCCCC\C=C\C=O

> <MMDid>
11718

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   14.6300  -19.8100    0.0000 C   0  0
   15.8900  -20.5100    0.0000 C   0  0
   17.0800  -19.8100    0.0000 C   0  0
   18.4800  -19.8100    0.0000 C   0  0
   19.6700  -20.5100    0.0000 C   0  0
   20.8600  -19.8100    0.0000 C   0  0
   13.4293  -20.5299    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
M  END
> <Source_Id>
C16310
LMFA06000110

> <Synonyms>
3-Hexenal
 (3Z)-Hexenal
LMFA06000110

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hexenal

> <Canonical_Smiles>
CC\C=C/CC=O

> <MMDid>
11719

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   20.0200  -35.3500    0.0000 O   0  0
   21.2100  -34.6500    0.0000 C   0  0
   22.4000  -35.3500    0.0000 C   0  0
   23.6600  -34.6500    0.0000 C   0  0
   24.8500  -35.3500    0.0000 C   0  0
   26.0400  -34.6500    0.0000 C   0  0
   27.3000  -35.3500    0.0000 C   0  0
   28.4900  -34.6500    0.0000 C   0  0
   29.6800  -35.3500    0.0000 C   0  0
   30.9400  -34.6500    0.0000 C   0  0
   21.2100  -33.2500    0.0000 O   0  0
   32.3400  -34.6500    0.0000 C   0  0
   33.5300  -35.3500    0.0000 C   0  0
   34.7900  -34.6500    0.0000 C   0  0
   36.1900  -35.2800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source_Id>
C16311
LMFA01060167

> <Synonyms>
12-Oxo-9(Z)-dodecenoic acid
LMFA01060167

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
12-Oxo-9(Z)-dodecenoic acid

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C/CC=O

> <MMDid>
11720

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   30.0300  -28.9100    0.0000 C   0  0
   30.0300  -27.5100    0.0000 C   0  0
   28.8176  -26.8100    0.0000 C   0  0
   27.6051  -27.5100    0.0000 C   0  0
   27.6051  -28.9100    0.0000 C   0  0
   28.8176  -29.6100    0.0000 C   0  0
   31.2424  -29.6100    0.0000 C   0  0
   32.4549  -28.9100    0.0000 C   0  0
   32.4549  -27.5100    0.0000 C   0  0
   31.2424  -26.8100    0.0000 O   0  3
   33.6860  -26.7990    0.0000 C   0  0
   34.8912  -27.4947    0.0000 C   0  0
   36.1035  -26.7946    0.0000 C   0  0
   36.1035  -25.3946    0.0000 C   0  0
   34.8983  -24.6989    0.0000 C   0  0
   33.6859  -25.3990    0.0000 C   0  0
   34.8985  -23.3104    0.0000 O   0  0
   37.3214  -24.6912    0.0000 O   0  0
   37.3351  -27.5054    0.0000 O   0  0
   33.6860  -29.6210    0.0000 O   0  0
   28.8176  -31.0098    0.0000 O   0  0
   26.3740  -26.7990    0.0000 O   0  0
   27.6220  -31.7002    0.0000 C   0  0  2  0  0  0
   26.4348  -31.0148    0.0000 O   0  0
   25.2224  -31.7147    0.0000 C   0  0  1  0  0  0
   25.2223  -33.1147    0.0000 C   0  0  2  0  0  0
   26.4095  -33.8002    0.0000 C   0  0  1  0  0  0
   27.6219  -33.1002    0.0000 C   0  0  1  0  0  0
   23.9912  -31.0038    0.0000 C   0  0
   26.4096  -35.2099    0.0000 O   0  0
   23.9953  -33.8232    0.0000 O   0  0
   28.8596  -33.8150    0.0000 O   0  0
   22.7903  -31.6972    0.0000 O   0  0
   34.8984  -30.3210    0.0000 C   0  0  1  0  0  0
   34.8987  -31.7096    0.0000 C   0  0  1  0  0  0
   36.1113  -32.4094    0.0000 C   0  0  2  0  0  0
   37.3236  -31.7092    0.0000 C   0  0  1  0  0  0
   37.3233  -30.3206    0.0000 C   0  0  2  0  0  0
   36.1107  -29.6208    0.0000 O   0  0
   38.5301  -29.6234    0.0000 C   0  0
   36.1115  -33.8100    0.0000 O   0  0
   33.7099  -32.3966    0.0000 O   0  0
   38.5262  -32.4034    0.0000 O   0  0
   39.7143  -30.3068    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  8 20  1  0
  6 21  1  0
  4 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  1
 26 31  1  6
 28 32  1  6
 29 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16312

> <Synonyms>
Delphin
 Delphinidin 3,5-diglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c5cc(O)c(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11721

> <Molecular_Formula>
C27H31O17

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
627.156679

$$$$

  SciTegic01210910592D

 56 61  0  0  1  0            999 V2000
   40.1100  -27.9300    0.0000 C   0  0
   40.1100  -26.5300    0.0000 C   0  0
   38.9200  -25.8300    0.0000 C   0  0
   37.7300  -26.5300    0.0000 C   0  0
   37.7300  -27.9300    0.0000 C   0  0
   38.9200  -28.6300    0.0000 C   0  0
   41.3700  -28.6300    0.0000 C   0  0
   42.5600  -27.9300    0.0000 C   0  0
   42.5600  -26.5300    0.0000 C   0  0
   41.3700  -25.8300    0.0000 O   0  3
   43.8200  -25.8300    0.0000 C   0  0
   45.0100  -26.5300    0.0000 C   0  0
   46.2000  -25.8300    0.0000 C   0  0
   46.2000  -24.4300    0.0000 C   0  0
   45.0100  -23.7300    0.0000 C   0  0
   43.8200  -24.4300    0.0000 C   0  0
   45.0100  -22.3300    0.0000 O   0  0
   47.4600  -23.7300    0.0000 O   0  0
   47.4600  -26.5300    0.0000 O   0  0
   43.8200  -28.6300    0.0000 O   0  0
   38.9200  -30.0300    0.0000 O   0  0
   36.4700  -25.8300    0.0000 O   0  0
   37.7300  -30.7300    0.0000 C   0  0  2  0  0  0
   36.5400  -30.0300    0.0000 O   0  0
   35.3500  -30.7300    0.0000 C   0  0  1  0  0  0
   35.3500  -32.1300    0.0000 C   0  0  2  0  0  0
   36.5400  -32.8300    0.0000 C   0  0  1  0  0  0
   37.7300  -32.1300    0.0000 C   0  0  1  0  0  0
   34.0900  -30.0300    0.0000 C   0  0
   36.5400  -34.2300    0.0000 O   0  0
   34.0900  -32.9000    0.0000 O   0  0
   38.9900  -32.8300    0.0000 O   0  0
   32.9000  -30.7300    0.0000 O   0  0
   45.0100  -29.3300    0.0000 C   0  0  1  0  0  0
   45.0100  -30.7300    0.0000 C   0  0  1  0  0  0
   46.2000  -31.4300    0.0000 C   0  0  2  0  0  0
   47.4600  -30.7300    0.0000 C   0  0  1  0  0  0
   47.4600  -29.3300    0.0000 C   0  0  2  0  0  0
   46.2000  -28.6300    0.0000 O   0  0
   48.6500  -28.6300    0.0000 C   0  0
   46.2000  -32.8300    0.0000 O   0  0
   43.8200  -31.4300    0.0000 O   0  0
   48.6500  -31.4300    0.0000 O   0  0
   49.8400  -29.3300    0.0000 O   0  0
   31.6876  -30.0300    0.0000 C   0  0
   30.4751  -30.7300    0.0000 C   0  0
   29.2627  -30.0300    0.0000 C   0  0
   28.0503  -30.7300    0.0000 C   0  0
   31.6876  -28.6302    0.0000 O   0  0
   26.8527  -30.0385    0.0000 C   0  0
   25.6402  -30.7384    0.0000 C   0  0
   25.6401  -32.1384    0.0000 C   0  0
   26.8376  -32.8299    0.0000 C   0  0
   28.0501  -32.1300    0.0000 C   0  0
   24.4163  -32.8450    0.0000 O   0  0
   24.4091  -30.0274    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  8 20  1  0
  6 21  1  0
  4 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  1
 26 31  1  6
 28 32  1  6
 29 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
 33 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 45 49  2  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 48 54  1  0
 52 55  1  0
 51 56  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16313

> <Synonyms>
Delphinidin 3-glucoside 5-caffoyl-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-glucoside 5-caffoyl-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6cc(O)c(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11722

> <Molecular_Formula>
C36H37O20

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
789.188374

$$$$

  SciTegic01210910592D

 55 60  0  0  1  0            999 V2000
   40.1100  -30.3800    0.0000 C   0  0
   40.1100  -28.9800    0.0000 C   0  0
   38.9200  -28.2800    0.0000 C   0  0
   37.7300  -28.9800    0.0000 C   0  0
   37.7300  -30.3800    0.0000 C   0  0
   38.9200  -31.0800    0.0000 C   0  0
   41.3700  -31.0800    0.0000 C   0  0
   42.5600  -30.3800    0.0000 C   0  0
   42.5600  -28.9800    0.0000 C   0  0
   41.3700  -28.2800    0.0000 O   0  3
   43.8200  -28.2800    0.0000 C   0  0
   45.0100  -28.9800    0.0000 C   0  0
   46.2000  -28.2800    0.0000 C   0  0
   46.2000  -26.8800    0.0000 C   0  0
   45.0100  -26.1800    0.0000 C   0  0
   43.8200  -26.8800    0.0000 C   0  0
   45.0100  -24.7800    0.0000 O   0  0
   47.4600  -26.1800    0.0000 O   0  0
   47.4600  -28.9800    0.0000 O   0  0
   43.8200  -31.0800    0.0000 O   0  0
   38.9200  -32.4800    0.0000 O   0  0
   36.4700  -28.2800    0.0000 O   0  0
   37.7300  -33.1800    0.0000 C   0  0  2  0  0  0
   36.5400  -32.4800    0.0000 O   0  0
   35.3500  -33.1800    0.0000 C   0  0  1  0  0  0
   35.3500  -34.5800    0.0000 C   0  0  2  0  0  0
   36.5400  -35.2800    0.0000 C   0  0  1  0  0  0
   37.7300  -34.5800    0.0000 C   0  0  1  0  0  0
   34.1600  -32.4800    0.0000 C   0  0
   36.5400  -36.6800    0.0000 O   0  0
   34.1600  -35.3500    0.0000 O   0  0
   38.9900  -35.2800    0.0000 O   0  0
   32.9700  -33.1800    0.0000 O   0  0
   45.0100  -31.7800    0.0000 C   0  0  1  0  0  0
   45.0100  -33.1800    0.0000 C   0  0  1  0  0  0
   46.2000  -33.8800    0.0000 C   0  0  2  0  0  0
   47.4600  -33.1800    0.0000 C   0  0  1  0  0  0
   47.4600  -31.7800    0.0000 C   0  0  2  0  0  0
   46.2000  -31.0800    0.0000 O   0  0
   48.6500  -31.0800    0.0000 C   0  0
   46.2000  -35.2800    0.0000 O   0  0
   43.8200  -33.8800    0.0000 O   0  0
   48.6500  -33.8800    0.0000 O   0  0
   49.8400  -31.7800    0.0000 O   0  0
   43.8200  -24.0800    0.0000 C   0  0  2  0  0  0
   43.8200  -22.6800    0.0000 O   0  0
   42.6300  -21.9800    0.0000 C   0  0  1  0  0  0
   41.3700  -22.6800    0.0000 C   0  0  2  0  0  0
   41.3700  -24.0800    0.0000 C   0  0  1  0  0  0
   42.6300  -24.7800    0.0000 C   0  0  1  0  0  0
   42.6300  -20.5800    0.0000 C   0  0
   40.1800  -24.7800    0.0000 O   0  0
   40.1800  -21.9800    0.0000 O   0  0
   42.6300  -26.1800    0.0000 O   0  0
   43.8200  -19.8800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  8 20  1  0
  6 21  1  0
  4 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  1
 26 31  1  6
 28 32  1  6
 29 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
 45 17  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 50  1  0
 47 51  1  1
 49 52  1  1
 48 53  1  6
 50 54  1  6
 51 55  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16314

> <Synonyms>
Delphinidin 3,5,3'-triglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3,5,3'-triglucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)c3[o+]c4cc(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11723

> <Molecular_Formula>
C33H41O22

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
789.209504

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   35.9800  -28.7000    0.0000 C   0  0
   35.9800  -27.3000    0.0000 C   0  0
   34.8600  -26.6000    0.0000 C   0  0
   33.6000  -27.3000    0.0000 C   0  0
   33.6000  -28.7000    0.0000 C   0  0
   34.8600  -29.4000    0.0000 C   0  0
   37.1000  -29.4000    0.0000 C   0  0
   38.3600  -28.7000    0.0000 C   0  0
   38.3600  -27.3000    0.0000 C   0  0
   37.1000  -26.6000    0.0000 O   0  3
   34.8600  -30.8000    0.0000 O   0  0
   32.4100  -26.6000    0.0000 O   0  0
   39.5500  -26.6000    0.0000 C   0  0
   40.7400  -27.3000    0.0000 C   0  0
   42.0000  -26.6000    0.0000 C   0  0
   42.0000  -25.2000    0.0000 C   0  0
   40.8100  -24.5000    0.0000 C   0  0
   39.5500  -25.2000    0.0000 C   0  0
   43.1900  -24.5000    0.0000 O   0  0
   39.5500  -29.4000    0.0000 O   0  0
   43.1900  -27.3700    0.0000 O   0  0
   40.8100  -23.1000    0.0000 O   0  0
   40.8100  -30.1000    0.0000 C   0  0  1  0  0  0
   40.8100  -31.4300    0.0000 C   0  0  1  0  0  0
   42.0000  -32.1300    0.0000 C   0  0  2  0  0  0
   43.1900  -31.4300    0.0000 C   0  0  1  0  0  0
   43.1900  -30.1000    0.0000 C   0  0  2  0  0  0
   42.0000  -29.4000    0.0000 O   0  0
   44.4500  -32.1300    0.0000 O   0  0
   39.5500  -32.2000    0.0000 O   0  0
   44.4500  -29.4000    0.0000 C   0  0
   42.0000  -33.5300    0.0000 O   0  0
   45.6400  -30.0300    0.0000 O   0  0
   46.8300  -29.4000    0.0000 C   0  0  1  0  0  0
   48.0200  -30.0300    0.0000 C   0  0  1  0  0  0
   49.2100  -29.3300    0.0000 C   0  0  1  0  0  0
   49.2100  -27.9300    0.0000 C   0  0  2  0  0  0
   48.0200  -27.3000    0.0000 C   0  0  1  0  0  0
   46.8300  -28.0000    0.0000 O   0  0
   48.0200  -25.9000    0.0000 C   0  0
   50.4000  -27.2300    0.0000 O   0  0
   50.4000  -30.1000    0.0000 O   0  0
   48.0200  -31.4300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 15 21  1  0
 17 22  1  0
 23 20  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  1
 24 30  1  1
 27 31  1  6
 25 32  1  6
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  1
 37 41  1  6
 36 42  1  1
 35 43  1  1
M  CHG  1  10   1
M  END
> <Source_Id>
C16315

> <Synonyms>
Tulipanin
 Delphinidin 3-O-rutinoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tulipanin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5cc(O)c(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
11724

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
611.161764

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   40.0670  -23.8855    0.0000 C   0  0  2  0  0  0
   40.0670  -25.2813    0.0000 C   0  0
   41.2764  -23.1843    0.0000 C   0  0
   38.8513  -23.1843    0.0000 O   0  0
   38.8513  -25.9825    0.0000 C   0  0
   41.2764  -21.7819    0.0000 C   0  0
   38.8513  -27.3785    0.0000 C   0  0
   40.0670  -21.0872    0.0000 C   0  0
   37.6420  -28.0796    0.0000 C   0  0
   40.0670  -19.6847    0.0000 C   0  0
   36.4326  -27.3785    0.0000 C   0  0
   38.8513  -18.9837    0.0000 C   0  0
   35.2167  -28.0796    0.0000 C   0  0
   34.0075  -27.3785    0.0000 C   0  0
   32.7980  -28.0796    0.0000 C   0  0
   31.5823  -27.3785    0.0000 C   0  0
   30.3729  -28.0796    0.0000 C   0  0
   29.1635  -27.3785    0.0000 C   0  0
   27.9477  -28.0796    0.0000 C   0  0
   26.7383  -27.3785    0.0000 O   0  0
   27.9477  -29.4821    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source_Id>
C16316

> <Synonyms>
13(S)-HOT
 (9Z,11E,14Z)-(13S)-13-Hydroxyoctadeca-9,11,14-trienoic acid
 13(S)-HOTrE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13(S)-HOT

> <Canonical_Smiles>
CCC\C=C/[C@H](O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
11725

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   31.9265  -24.1182    0.0000 C   0  0  1  0  0  0
   31.9206  -25.5064    0.0000 C   0  0  2  0  0  0
   30.6083  -23.6982    0.0000 C   0  0
   33.3322  -22.8758    0.0000 C   0  0
   30.6257  -25.9322    0.0000 C   0  0
   33.1163  -26.1888    0.0000 C   0  0
   29.8033  -24.8239    0.0000 C   0  0
   30.1592  -22.3509    0.0000 O   0  0
   34.5221  -23.5757    0.0000 C   0  0
   34.3063  -25.5064    0.0000 C   0  0
   35.8870  -23.5757    0.0000 C   0  0
   35.4961  -26.1888    0.0000 O   0  0
   37.0711  -22.8758    0.0000 C   0  0
   38.2492  -23.5583    0.0000 C   0  0
   34.2994  -24.3041    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  5  7  1  0
 10 15  2  0
M  END
> <Source_Id>
C16317
LMFA02020003

> <Synonyms>
(+)-7-Isojasmonic acid
LMFA02020003

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
(+)-7-Isojasmonic acid

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CC(=O)O)CCC1=O

> <MMDid>
11726

> <Molecular_Formula>
C12H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.125595

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   31.9400  -24.0736    0.0000 C   0  0  1  0  0  0
   31.9340  -25.4621    0.0000 C   0  0  2  0  0  0
   30.6215  -23.6535    0.0000 C   0  0
   33.3459  -22.8309    0.0000 C   0  0
   30.6389  -25.8880    0.0000 C   0  0
   33.1300  -26.1446    0.0000 C   0  0
   29.8163  -24.7794    0.0000 C   0  0
   30.1723  -22.3059    0.0000 O   0  0
   34.5361  -23.5310    0.0000 C   0  0
   34.3202  -25.4621    0.0000 C   0  0
   35.9013  -23.5310    0.0000 C   0  0
   35.5103  -26.1446    0.0000 O   0  0
   37.0856  -22.8309    0.0000 C   0  0
   38.2640  -23.5136    0.0000 C   0  0
   34.3135  -24.2595    0.0000 O   0  0
   36.7171  -25.4433    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
  5  7  1  0
 10 15  2  0
  1  2  1  0
 12 16  1  0
M  END
> <Source_Id>
C16318

> <Synonyms>
(+)-7-Isomethyljasmonate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-7-Isomethyljasmonate

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CC(=O)OC)CCC1=O

> <MMDid>
11727

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   13.3000  -18.7600    0.0000 O   0  0
   14.0000  -19.9500    0.0000 C   0  0
   15.4000  -19.9500    0.0000 C   0  0
   14.0000  -17.5700    0.0000 C   0  0
   15.4000  -17.5700    0.0000 C   0  0
   16.5900  -16.8700    0.0000 C   0  0
   17.9900  -16.8700    0.0000 C   0  0
   19.1800  -17.5700    0.0000 C   0  0
   20.4400  -16.8700    0.0000 C   0  0
   21.6300  -17.5700    0.0000 C   0  0
   22.8200  -16.8700    0.0000 C   0  0
   24.0800  -17.5700    0.0000 C   0  0
   25.2700  -16.8700    0.0000 C   0  0
   26.4600  -17.5700    0.0000 C   0  0
   27.7200  -16.8700    0.0000 C   0  0
   28.9100  -17.5700    0.0000 O   0  0
   27.7200  -15.4700    0.0000 O   0  0
   16.6600  -20.6500    0.0000 C   0  0
   18.0600  -20.6500    0.0000 C   0  0
   19.2724  -19.9500    0.0000 C   0  0
   20.4849  -20.6500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C16319

> <Synonyms>
Etherolenic acid
 (9Z,11E,1'E,3'Z)-12-(1',3'-Hexadienyloxy)-9,11-dodecadienoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Etherolenic acid

> <Canonical_Smiles>
CC\C=C/C=C/O\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
11728

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   25.2700  -22.6100    0.0000 O   0  0
   25.9700  -23.8000    0.0000 C   0  0
   27.3700  -23.8000    0.0000 C   0  0
   25.9700  -21.4200    0.0000 C   0  0
   27.3700  -21.4200    0.0000 C   0  0
   28.5600  -20.7200    0.0000 C   0  0
   28.6300  -24.5000    0.0000 C   0  0
   30.0300  -24.5000    0.0000 C   0  0
   31.2200  -23.8000    0.0000 C   0  0
   29.7500  -21.4200    0.0000 C   0  0
   30.9400  -20.7200    0.0000 C   0  0
   32.2000  -21.4200    0.0000 C   0  0
   33.3900  -20.7200    0.0000 C   0  0
   34.5800  -21.4200    0.0000 C   0  0
   35.8400  -20.7200    0.0000 C   0  0
   37.0300  -21.4200    0.0000 O   0  0
   35.8400  -19.3200    0.0000 O   0  0
   32.4800  -24.5000    0.0000 C   0  0
   33.8800  -24.5000    0.0000 C   0  0
   35.0700  -23.8000    0.0000 C   0  0
   36.3300  -24.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C16320

> <Synonyms>
Colnelenic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Colnelenic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(=O)O

> <MMDid>
11729

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   31.3600  -24.5700    0.0000 C   0  0
   32.5500  -25.2700    0.0000 C   0  0
   30.1700  -25.2700    0.0000 C   0  0
   33.8100  -24.5700    0.0000 C   0  0  1  0  0  0
   28.9100  -24.5700    0.0000 C   0  0
   27.7200  -25.2700    0.0000 C   0  0
   26.5300  -24.5700    0.0000 C   0  0
   25.2700  -25.2700    0.0000 C   0  0
   24.0800  -24.5700    0.0000 C   0  0
   22.8900  -25.2700    0.0000 O   0  0
   24.0800  -23.1700    0.0000 O   0  0
   33.4600  -23.2400    0.0000 O   0  0
   35.0700  -25.2700    0.0000 C   0  0
   36.2600  -24.5700    0.0000 C   0  0
   37.4500  -25.2700    0.0000 C   0  0
   38.8500  -25.2700    0.0000 C   0  0
   40.0400  -24.5700    0.0000 C   0  0
   41.3000  -25.2700    0.0000 C   0  0
   42.7000  -25.2700    0.0000 C   0  0
   43.9600  -24.5700    0.0000 C   0  0
   45.1500  -25.2700    0.0000 C   0  0
   32.1093  -22.8716    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  1
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
M  END
> <Source_Id>
C16321

> <Synonyms>
9(S)-HPOT
 (10E,12Z,15Z)-(9S)-9-Hydroperoxyoctadeca-10,12,15-trienoic acid
 9(S)-HpOTrE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9(S)-HPOT

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(=O)O)OO

> <MMDid>
11730

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   24.9370  -18.4800    0.0000 C   0  0
   26.1495  -19.1800    0.0000 C   0  0
   27.3619  -18.4800    0.0000 C   0  0
   28.5744  -19.1800    0.0000 C   0  0
   29.7868  -18.4800    0.0000 C   0  0
   30.9992  -19.1800    0.0000 C   0  0
   32.2117  -18.4800    0.0000 C   0  0
   33.4241  -19.1800    0.0000 C   0  0
   34.6365  -18.4800    0.0000 C   0  0
   35.8490  -19.1800    0.0000 O   0  0
   34.6365  -17.0801    0.0000 O   0  0
   23.7119  -19.1874    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  2  0
M  END
> <Source_Id>
C16322
CPD-8686
LMFA01060160

> <Synonyms>
9-Oxononanoic acid
9-oxo-nonanoate
LMFA01060160

> <Source>
KEGG_Compound
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9-Oxononanoic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCC=O

> <MMDid>
11731

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   31.3537  -24.5663    0.0000 C   0  0
   32.5671  -25.2641    0.0000 C   0  0
   33.7869  -24.5599    0.0000 C   0  0
   35.1826  -24.5599    0.0000 C   0  0
   36.3898  -25.2641    0.0000 C   0  0
   37.6032  -24.5599    0.0000 C   0  0
   38.9990  -24.5599    0.0000 C   0  0
   40.2124  -25.2641    0.0000 C   0  0
   41.4260  -24.5725    0.0000 C   0  0
   42.6437  -25.2849    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source_Id>
C16323

> <Synonyms>
3,6-Nonadienal

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-Nonadienal

> <Canonical_Smiles>
CC\C=C/C\C=C/CC=O

> <MMDid>
11732

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   31.4300  -24.7800    0.0000 C   0  0
   32.6200  -25.4800    0.0000 C   0  0
   30.2400  -25.4800    0.0000 C   0  0
   33.8800  -24.7800    0.0000 C   0  0
   28.9800  -24.7800    0.0000 C   0  0
   27.7900  -25.4800    0.0000 C   0  0
   26.6000  -24.7800    0.0000 C   0  0
   25.3400  -25.4800    0.0000 C   0  0
   24.1500  -24.7800    0.0000 C   0  0
   22.9600  -25.4800    0.0000 O   0  0
   24.1500  -23.3800    0.0000 O   0  0
   35.2800  -24.7800    0.0000 C   0  0
   36.4700  -25.4800    0.0000 C   0  0
   37.7300  -24.7800    0.0000 C   0  0
   39.1300  -24.7800    0.0000 C   0  0
   40.3900  -25.4800    0.0000 C   0  0
   41.5800  -24.7800    0.0000 C   0  0
   42.9800  -24.7800    0.0000 C   0  0
   44.1700  -25.4800    0.0000 C   0  0
   45.3600  -24.7800    0.0000 C   0  0
   34.5800  -23.5676    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
 21 12  1  0
M  END
> <Source_Id>
C16324

> <Synonyms>
9,10-EOT
 9,10-Epoxyoctadecatrienoic acid
 (9S)-(10E,12Z,15Z)-9,10-Epoxyoctadecatri-10,12,15-enoic acid
 9,10-EOTrE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-EOT

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/1\OC1CCCCCCCC(=O)O

> <MMDid>
11733

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
   29.7500  -25.4100    0.0000 C   0  0  2  0  0  0
   29.7500  -24.0100    0.0000 C   0  0  1  0  0  0
   28.3500  -25.8300    0.0000 C   0  0
   28.4200  -23.5900    0.0000 C   0  0
   27.5800  -24.7100    0.0000 C   0  0
   28.0000  -22.2600    0.0000 O   0  0
   30.8700  -23.1700    0.0000 C   0  0
   32.0600  -23.8700    0.0000 C   0  0
   33.3200  -23.1700    0.0000 C   0  0
   34.5100  -23.8700    0.0000 C   0  0
   35.7000  -23.1700    0.0000 C   0  0
   36.9600  -23.8700    0.0000 C   0  0
   38.1500  -23.1700    0.0000 C   0  0
   39.3400  -23.8700    0.0000 C   0  0
   40.5300  -23.1700    0.0000 O   0  0
   39.3400  -25.2700    0.0000 O   0  0
   30.8700  -26.2500    0.0000 C   0  0
   32.0824  -25.5500    0.0000 C   0  0
   33.4824  -25.5500    0.0000 C   0  0
   34.6949  -26.2500    0.0000 C   0  0
   35.9073  -25.5500    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  4  5  1  0
  2  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C16325

> <Synonyms>
10-OPDA
 10-Oxo-11,15-phytodienoic acid
 (11Z,15Z)-10-Oxo-11,15-phytodienoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-OPDA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O

> <MMDid>
11734

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   31.3982  -24.7551    0.0000 C   0  0
   32.5870  -25.4544    0.0000 C   0  0
   30.2094  -25.4544    0.0000 C   0  0
   33.8458  -24.7551    0.0000 C   0  0  1  0  0  0
   28.9507  -24.7551    0.0000 C   0  0
   27.7619  -25.4544    0.0000 C   0  0
   26.5731  -24.7551    0.0000 C   0  0
   25.3144  -25.4544    0.0000 C   0  0
   24.1256  -24.7551    0.0000 C   0  0
   22.9368  -25.4544    0.0000 O   0  0
   24.1256  -23.3565    0.0000 O   0  0
   33.4961  -23.4265    0.0000 O   0  0
   35.1045  -25.4544    0.0000 C   0  0
   36.2933  -24.7551    0.0000 C   0  0
   37.4821  -25.4544    0.0000 C   0  0
   38.8807  -25.4544    0.0000 C   0  0
   40.0694  -24.7551    0.0000 C   0  0
   41.3282  -25.4544    0.0000 C   0  0
   42.7268  -25.4544    0.0000 C   0  0
   43.9855  -24.7551    0.0000 C   0  0
   45.1743  -25.4544    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  1
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C16326

> <Synonyms>
9(S)-HOT
 (9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid
 9(S)-HOTrE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9(S)-HOT

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/[C@H](O)CCCCCCCC(=O)O

> <MMDid>
11735

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   31.7004  -11.2767    0.0000 N   0  0
   30.4558  -11.6798    0.0000 C   0  0  2  0  0  0
   33.9559  -11.2767    0.0000 C   0  0
   31.7004   -9.9620    0.0000 C   0  0
   29.3982  -10.9027    0.0000 O   0  0
   30.0469  -12.9127    0.0000 C   0  0  1  0  0  0
   33.9616   -9.9620    0.0000 C   0  0
   35.0835  -11.9311    0.0000 N   0  0
   32.8280   -9.3135    0.0000 N   0  0
   28.3407  -11.6798    0.0000 C   0  0  1  0  0  0
   28.7438  -12.9127    0.0000 C   0  0  1  0  0  0
   30.8180  -13.9703    0.0000 O   0  0
   35.0893   -9.3193    0.0000 C   0  0
   36.2112  -11.2884    0.0000 C   0  0
   27.0961  -11.2708    0.0000 C   0  0
   28.0720  -13.9120    0.0000 O   0  0
   36.2170   -9.9737    0.0000 N   0  0
   35.0952   -8.0221    0.0000 N   0  0
   25.2205  -12.2466    0.0000 O   0  0
   26.3482  -13.9120    0.0000 P   0  0
   23.9117  -12.2466    0.0000 P   0  0
   24.9809  -13.9120    0.0000 O   0  0
   26.3482  -12.3869    0.0000 O   0  0
   26.3482  -15.2208    0.0000 O   0  0
   23.9351  -14.8702    0.0000 O   0  0
   23.9058  -10.9378    0.0000 O   0  0
   22.6087  -12.2349    0.0000 O   0  0
   23.9000  -17.2308    0.0000 P   0  0
   25.2146  -17.2308    0.0000 O   0  0
   23.8941  -18.5336    0.0000 O   0  0
   22.5912  -17.2308    0.0000 O   0  0
   26.3365  -16.5704    0.0000 C   0  0
   27.4642  -17.2308    0.0000 C   0  0
   28.5861  -16.5704    0.0000 C   0  0
   27.4642  -18.5336    0.0000 C   0  0
   27.4584  -15.9277    0.0000 C   0  0
   29.7197  -17.2308    0.0000 C   0  0
   28.5861  -15.2733    0.0000 O   0  0
   30.8474  -16.5704    0.0000 N   0  0
   29.7197  -18.5336    0.0000 O   0  0
   31.9693  -17.2308    0.0000 C   0  0
   33.0969  -16.5704    0.0000 C   0  0
   34.2246  -17.2308    0.0000 C   0  0
   35.3523  -16.5704    0.0000 N   0  0
   34.2246  -18.5336    0.0000 O   0  0
   26.5607  -23.3986    0.0000 C   0  0  2  0  0  0
   26.5781  -21.9973    0.0000 C   0  0  1  0  0  0
   25.2236  -23.8190    0.0000 C   0  0
   27.7693  -24.1167    0.0000 C   0  0
   25.2469  -21.5594    0.0000 C   0  0
   27.7868  -21.2966    0.0000 C   0  0
   24.4179  -22.6687    0.0000 C   0  0
   28.9896  -23.4277    0.0000 C   0  0
   24.8732  -20.1989    0.0000 O   0  0
   28.9896  -22.0090    0.0000 C   0  0
   30.1866  -24.1343    0.0000 C   0  0
   30.3967  -22.0090    0.0000 C   0  0
   31.4126  -23.4511    0.0000 C   0  0
   31.6111  -21.3024    0.0000 C   0  0
   32.6096  -24.1577    0.0000 C   0  0
   32.8139  -22.0147    0.0000 C   0  0
   33.8299  -23.4745    0.0000 C   0  0
   35.0268  -24.1868    0.0000 C   0  0
   36.2529  -23.4919    0.0000 C   0  0
   37.4557  -24.2042    0.0000 O   0  0
   36.2471  -22.0908    0.0000 S   0  0
   35.9013  -20.7667    0.0000 C   0  0
   36.8939  -19.7795    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  1  0
 47 51  1  1
 48 52  1  0
 49 53  1  0
 50 54  2  0
 51 55  1  0
 53 56  1  0
 55 57  2  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 50 52  1  0
 66 67  1  0
 67 68  1  0
 44 68  1  0
M  END
> <Source_Id>
C16327

> <Synonyms>
OPC8-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
OPC8-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11736

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1043.324145

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   35.6904  -19.3967    0.0000 N   0  0
   34.4458  -19.7998    0.0000 C   0  0  2  0  0  0
   37.9459  -19.3967    0.0000 C   0  0
   35.6904  -18.0820    0.0000 C   0  0
   33.3882  -19.0227    0.0000 O   0  0
   34.0369  -21.0327    0.0000 C   0  0  1  0  0  0
   37.9516  -18.0820    0.0000 C   0  0
   39.0735  -20.0511    0.0000 N   0  0
   36.8180  -17.4335    0.0000 N   0  0
   32.3307  -19.7998    0.0000 C   0  0  1  0  0  0
   32.7338  -21.0327    0.0000 C   0  0  1  0  0  0
   34.8080  -22.0903    0.0000 O   0  0
   39.0793  -17.4393    0.0000 C   0  0
   40.2012  -19.4084    0.0000 C   0  0
   31.0861  -19.3908    0.0000 C   0  0
   32.0620  -22.0320    0.0000 O   0  0
   40.2070  -18.0937    0.0000 N   0  0
   39.0852  -16.1421    0.0000 N   0  0
   29.2105  -20.3666    0.0000 O   0  0
   30.3382  -22.0320    0.0000 P   0  0
   27.9017  -20.3666    0.0000 P   0  0
   28.9709  -22.0320    0.0000 O   0  0
   30.3382  -20.5069    0.0000 O   0  0
   30.3382  -23.3408    0.0000 O   0  0
   27.9251  -22.9902    0.0000 O   0  0
   27.8958  -19.0578    0.0000 O   0  0
   26.5987  -20.3549    0.0000 O   0  0
   27.8900  -25.3508    0.0000 P   0  0
   29.2046  -25.3508    0.0000 O   0  0
   27.8841  -26.6536    0.0000 O   0  0
   26.5812  -25.3508    0.0000 O   0  0
   30.3265  -24.6904    0.0000 C   0  0
   31.4542  -25.3508    0.0000 C   0  0
   32.5761  -24.6904    0.0000 C   0  0
   31.4542  -26.6536    0.0000 C   0  0
   31.4484  -24.0477    0.0000 C   0  0
   33.7097  -25.3508    0.0000 C   0  0
   32.5761  -23.3933    0.0000 O   0  0
   34.8374  -24.6904    0.0000 N   0  0
   33.7097  -26.6536    0.0000 O   0  0
   35.9593  -25.3508    0.0000 C   0  0
   37.0869  -24.6904    0.0000 C   0  0
   38.2146  -25.3508    0.0000 C   0  0
   39.3423  -24.6904    0.0000 N   0  0
   38.2146  -26.6536    0.0000 O   0  0
   30.5507  -31.5186    0.0000 C   0  0  2  0  0  0
   30.5681  -30.1173    0.0000 C   0  0  1  0  0  0
   29.2136  -31.9390    0.0000 C   0  0
   31.7593  -32.2367    0.0000 C   0  0
   29.2369  -29.6794    0.0000 C   0  0
   31.7768  -29.4166    0.0000 C   0  0
   28.4079  -30.7887    0.0000 C   0  0
   32.9796  -31.5477    0.0000 C   0  0
   28.8632  -28.3189    0.0000 O   0  0
   32.9796  -30.1290    0.0000 C   0  0
   34.1766  -32.2543    0.0000 C   0  0
   34.3867  -30.1290    0.0000 C   0  0
   35.4026  -31.5711    0.0000 C   0  0
   35.6011  -29.4224    0.0000 C   0  0
   36.5996  -32.2777    0.0000 C   0  0
   36.8039  -30.1347    0.0000 C   0  0
   37.8199  -31.5945    0.0000 C   0  0
   39.0168  -32.3068    0.0000 C   0  0
   40.2429  -31.6119    0.0000 C   0  0
   41.4457  -32.3242    0.0000 O   0  0
   40.2371  -30.2108    0.0000 S   0  0
   39.8913  -28.8867    0.0000 C   0  0
   40.8839  -27.8995    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  1  0
 47 51  1  1
 48 52  1  0
 49 53  1  0
 50 54  2  0
 51 55  1  0
 53 56  1  0
 55 57  2  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 50 52  1  0
 66 67  1  0
 67 68  1  0
 44 68  1  0
M  END
> <Source_Id>
C16328

> <Synonyms>
trans-2-Enoyl-OPC8-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Enoyl-OPC8-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11737

> <Molecular_Formula>
C39H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1041.308495

$$$$

  SciTegic01210910592D

 69 72  0  0  1  0            999 V2000
   35.6904  -19.3967    0.0000 N   0  0
   34.4458  -19.7998    0.0000 C   0  0  2  0  0  0
   37.9459  -19.3967    0.0000 C   0  0
   35.6904  -18.0820    0.0000 C   0  0
   33.3882  -19.0227    0.0000 O   0  0
   34.0369  -21.0327    0.0000 C   0  0  1  0  0  0
   37.9516  -18.0820    0.0000 C   0  0
   39.0735  -20.0511    0.0000 N   0  0
   36.8180  -17.4335    0.0000 N   0  0
   32.3307  -19.7998    0.0000 C   0  0  1  0  0  0
   32.7338  -21.0327    0.0000 C   0  0  1  0  0  0
   34.8080  -22.0903    0.0000 O   0  0
   39.0793  -17.4393    0.0000 C   0  0
   40.2012  -19.4084    0.0000 C   0  0
   31.0861  -19.3908    0.0000 C   0  0
   32.0620  -22.0320    0.0000 O   0  0
   40.2070  -18.0937    0.0000 N   0  0
   39.0852  -16.1421    0.0000 N   0  0
   29.2105  -20.3666    0.0000 O   0  0
   30.3382  -22.0320    0.0000 P   0  0
   27.9017  -20.3666    0.0000 P   0  0
   28.9709  -22.0320    0.0000 O   0  0
   30.3382  -20.5069    0.0000 O   0  0
   30.3382  -23.3408    0.0000 O   0  0
   27.9251  -22.9902    0.0000 O   0  0
   27.8958  -19.0578    0.0000 O   0  0
   26.5987  -20.3549    0.0000 O   0  0
   27.8900  -25.3508    0.0000 P   0  0
   29.2046  -25.3508    0.0000 O   0  0
   27.8841  -26.6536    0.0000 O   0  0
   26.5812  -25.3508    0.0000 O   0  0
   30.3265  -24.6904    0.0000 C   0  0
   31.4542  -25.3508    0.0000 C   0  0
   32.5761  -24.6904    0.0000 C   0  0
   31.4542  -26.6536    0.0000 C   0  0
   31.4484  -24.0477    0.0000 C   0  0
   33.7097  -25.3508    0.0000 C   0  0
   32.5761  -23.3933    0.0000 O   0  0
   34.8374  -24.6904    0.0000 N   0  0
   33.7097  -26.6536    0.0000 O   0  0
   35.9593  -25.3508    0.0000 C   0  0
   37.0869  -24.6904    0.0000 C   0  0
   38.2146  -25.3508    0.0000 C   0  0
   39.3423  -24.6904    0.0000 N   0  0
   38.2146  -26.6536    0.0000 O   0  0
   30.5507  -31.5186    0.0000 C   0  0  2  0  0  0
   30.5681  -30.1173    0.0000 C   0  0  1  0  0  0
   29.2136  -31.9390    0.0000 C   0  0
   31.7593  -32.2367    0.0000 C   0  0
   29.2369  -29.6794    0.0000 C   0  0
   31.7768  -29.4166    0.0000 C   0  0
   28.4079  -30.7887    0.0000 C   0  0
   32.9796  -31.5477    0.0000 C   0  0
   28.8632  -28.3189    0.0000 O   0  0
   32.9796  -30.1290    0.0000 C   0  0
   34.1766  -32.2543    0.0000 C   0  0
   34.3867  -30.1290    0.0000 C   0  0
   35.4026  -31.5711    0.0000 C   0  0
   35.6011  -29.4224    0.0000 C   0  0
   36.5996  -32.2777    0.0000 C   0  0
   36.8039  -30.1347    0.0000 C   0  0
   37.8199  -31.5945    0.0000 C   0  0
   39.0168  -32.3068    0.0000 C   0  0
   40.2429  -31.6119    0.0000 C   0  0
   41.4457  -32.3242    0.0000 O   0  0
   40.2371  -30.2108    0.0000 S   0  0
   39.8913  -28.8867    0.0000 C   0  0
   40.8839  -27.8995    0.0000 C   0  0
   37.8391  -30.1705    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  1  0
 47 51  1  1
 48 52  1  0
 49 53  1  0
 50 54  2  0
 51 55  1  0
 53 56  1  0
 55 57  2  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 50 52  1  0
 66 67  1  0
 67 68  1  0
 44 68  1  0
 62 69  1  0
M  END
> <Source_Id>
C16329

> <Synonyms>
3-Hydroxy-OPC8-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-OPC8-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11738

> <Molecular_Formula>
C39H64N7O19P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.31906

$$$$

  SciTegic01210910592D

 69 72  0  0  1  0            999 V2000
   35.6904  -19.3967    0.0000 N   0  0
   34.4458  -19.7998    0.0000 C   0  0  2  0  0  0
   37.9459  -19.3967    0.0000 C   0  0
   35.6904  -18.0820    0.0000 C   0  0
   33.3882  -19.0227    0.0000 O   0  0
   34.0369  -21.0327    0.0000 C   0  0  1  0  0  0
   37.9516  -18.0820    0.0000 C   0  0
   39.0735  -20.0511    0.0000 N   0  0
   36.8180  -17.4335    0.0000 N   0  0
   32.3307  -19.7998    0.0000 C   0  0  1  0  0  0
   32.7338  -21.0327    0.0000 C   0  0  1  0  0  0
   34.8080  -22.0903    0.0000 O   0  0
   39.0793  -17.4393    0.0000 C   0  0
   40.2012  -19.4084    0.0000 C   0  0
   31.0861  -19.3908    0.0000 C   0  0
   32.0620  -22.0320    0.0000 O   0  0
   40.2070  -18.0937    0.0000 N   0  0
   39.0852  -16.1421    0.0000 N   0  0
   29.2105  -20.3666    0.0000 O   0  0
   30.3382  -22.0320    0.0000 P   0  0
   27.9017  -20.3666    0.0000 P   0  0
   28.9709  -22.0320    0.0000 O   0  0
   30.3382  -20.5069    0.0000 O   0  0
   30.3382  -23.3408    0.0000 O   0  0
   27.9251  -22.9902    0.0000 O   0  0
   27.8958  -19.0578    0.0000 O   0  0
   26.5987  -20.3549    0.0000 O   0  0
   27.8900  -25.3508    0.0000 P   0  0
   29.2046  -25.3508    0.0000 O   0  0
   27.8841  -26.6536    0.0000 O   0  0
   26.5812  -25.3508    0.0000 O   0  0
   30.3265  -24.6904    0.0000 C   0  0
   31.4542  -25.3508    0.0000 C   0  0
   32.5761  -24.6904    0.0000 C   0  0
   31.4542  -26.6536    0.0000 C   0  0
   31.4484  -24.0477    0.0000 C   0  0
   33.7097  -25.3508    0.0000 C   0  0
   32.5761  -23.3933    0.0000 O   0  0
   34.8374  -24.6904    0.0000 N   0  0
   33.7097  -26.6536    0.0000 O   0  0
   35.9593  -25.3508    0.0000 C   0  0
   37.0869  -24.6904    0.0000 C   0  0
   38.2146  -25.3508    0.0000 C   0  0
   39.3423  -24.6904    0.0000 N   0  0
   38.2146  -26.6536    0.0000 O   0  0
   30.5507  -31.5186    0.0000 C   0  0  2  0  0  0
   30.5681  -30.1173    0.0000 C   0  0  1  0  0  0
   29.2136  -31.9390    0.0000 C   0  0
   31.7593  -32.2367    0.0000 C   0  0
   29.2369  -29.6794    0.0000 C   0  0
   31.7768  -29.4166    0.0000 C   0  0
   28.4079  -30.7887    0.0000 C   0  0
   32.9796  -31.5477    0.0000 C   0  0
   28.8632  -28.3189    0.0000 O   0  0
   32.9796  -30.1290    0.0000 C   0  0
   34.1766  -32.2543    0.0000 C   0  0
   34.3867  -30.1290    0.0000 C   0  0
   35.4026  -31.5711    0.0000 C   0  0
   35.6011  -29.4224    0.0000 C   0  0
   36.5996  -32.2777    0.0000 C   0  0
   36.8039  -30.1347    0.0000 C   0  0
   37.8199  -31.5945    0.0000 C   0  0
   39.0168  -32.3068    0.0000 C   0  0
   40.2429  -31.6119    0.0000 C   0  0
   41.4457  -32.3242    0.0000 O   0  0
   40.2371  -30.2108    0.0000 S   0  0
   39.8913  -28.8867    0.0000 C   0  0
   40.8839  -27.8995    0.0000 C   0  0
   37.8391  -30.1705    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  1
 47 50  1  0
 47 51  1  1
 48 52  1  0
 49 53  1  0
 50 54  2  0
 51 55  1  0
 53 56  1  0
 55 57  2  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 50 52  1  0
 66 67  1  0
 67 68  1  0
 44 68  1  0
 62 69  2  0
M  END
> <Source_Id>
C16330

> <Synonyms>
3-Oxo-OPC8-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-OPC8-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11739

> <Molecular_Formula>
C39H62N7O19P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.30341

$$$$

  SciTegic01210910592D

 66 69  0  0  1  0            999 V2000
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9900  -32.3400    0.0000 C   0  0
   40.2500  -31.6400    0.0000 C   0  0
   41.4400  -32.3400    0.0000 O   0  0
   40.2500  -30.2400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -32.3400    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   34.1600  -29.4700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.3500  -31.6400    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   35.3500  -30.1700    0.0000 C   0  0
   36.5400  -32.3400    0.0000 C   0  0
   36.7500  -30.1700    0.0000 C   0  0
   37.8000  -31.6400    0.0000 C   0  0
   38.0100  -29.4700    0.0000 C   0  0
   39.2000  -30.1700    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 44 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 53 57  1  1
 54 58  1  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 59 62  1  0
 61 63  2  0
 62 64  1  0
 63 65  1  0
 64 46  1  0
 65 66  1  0
 56 58  1  0
M  END
> <Source_Id>
C16331

> <Synonyms>
OPC6-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
OPC6-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11740

> <Molecular_Formula>
C37H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1015.292845

$$$$

  SciTegic01210910592D

 66 69  0  0  1  0            999 V2000
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9900  -32.3400    0.0000 C   0  0
   40.2500  -31.6400    0.0000 C   0  0
   41.4400  -32.3400    0.0000 O   0  0
   40.2500  -30.2400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -32.3400    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   34.1600  -29.4700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.3500  -31.6400    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   35.3500  -30.1700    0.0000 C   0  0
   36.5400  -32.3400    0.0000 C   0  0
   36.7500  -30.1700    0.0000 C   0  0
   37.8000  -31.6400    0.0000 C   0  0
   38.0100  -29.4700    0.0000 C   0  0
   39.2000  -30.1700    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 44 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 53 57  1  1
 54 58  1  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 59 62  1  0
 61 63  2  0
 62 64  1  0
 63 65  1  0
 64 46  2  0
 65 66  1  0
 56 58  1  0
M  END
> <Source_Id>
C16332

> <Synonyms>
trans-2-Enoyl-OPC6-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Enoyl-OPC6-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11741

> <Molecular_Formula>
C37H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1013.277195

$$$$

  SciTegic01210910592D

 67 70  0  0  1  0            999 V2000
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9900  -33.1100    0.0000 C   0  0
   40.2500  -32.4100    0.0000 C   0  0
   41.4400  -33.1100    0.0000 O   0  0
   40.2500  -30.2400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -33.1100    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   34.1600  -29.4700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.3500  -32.4100    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   35.3500  -30.1700    0.0000 C   0  0
   36.5400  -33.1100    0.0000 C   0  0
   36.7500  -30.1700    0.0000 C   0  0
   37.8000  -32.4100    0.0000 C   0  0
   38.0100  -29.4700    0.0000 C   0  0
   39.2000  -30.1700    0.0000 C   0  0
   37.8172  -31.0101    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 44 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 53 57  1  1
 54 58  1  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 59 62  1  0
 61 63  2  0
 62 64  1  0
 63 65  1  0
 64 46  1  0
 65 66  1  0
 56 58  1  0
 64 67  1  0
M  END
> <Source_Id>
C16333

> <Synonyms>
3-Hydroxy-OPC6-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-OPC6-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11742

> <Molecular_Formula>
C37H60N7O19P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.28776

$$$$

  SciTegic01210910592D

 67 70  0  0  1  0            999 V2000
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9900  -33.1100    0.0000 C   0  0
   40.2500  -32.4100    0.0000 C   0  0
   41.4400  -33.1100    0.0000 O   0  0
   40.2500  -30.2400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -33.1100    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   34.1600  -29.4700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.3500  -32.4100    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   35.3500  -30.1700    0.0000 C   0  0
   36.5400  -33.1100    0.0000 C   0  0
   36.7500  -30.1700    0.0000 C   0  0
   37.8000  -32.4100    0.0000 C   0  0
   38.0100  -29.4700    0.0000 C   0  0
   39.2000  -30.1700    0.0000 C   0  0
   37.8172  -31.0101    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 44 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  1
 53 56  1  0
 53 57  1  1
 54 58  1  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 59 62  1  0
 61 63  2  0
 62 64  1  0
 63 65  1  0
 64 46  1  0
 65 66  1  0
 56 58  1  0
 64 67  2  0
M  END
> <Source_Id>
C16334

> <Synonyms>
3-Oxo-OPC6-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-OPC6-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11743

> <Molecular_Formula>
C37H58N7O19P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.27211

$$$$

  SciTegic01210910592D

 64 67  0  0  1  0            999 V2000
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -33.1100    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   33.7400  -28.7700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.5600  -32.4100    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   34.6500  -29.4700    0.0000 C   0  0
   37.0300  -33.1100    0.0000 C   0  0
   35.9100  -29.4700    0.0000 C   0  0
   37.0300  -28.7700    0.0000 C   0  0
   38.0800  -29.4700    0.0000 C   0  0
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9200  -33.1100    0.0000 C   0  0
   39.6900  -34.1600    0.0000 O   0  0
   40.3900  -30.9400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 16 15  1  1
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 22 28  2  0
 24 29  1  1
 25 30  1  6
 27 31  2  0
 27 32  1  0
 29 33  1  0
 30 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  1  0
 35 41  2  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 48 51  1  0
 48 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 21 23  1  0
 24 25  1  0
 28 31  1  0
 11 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 58 64  1  0
M  END
> <Source_Id>
C16335

> <Synonyms>
OPC4-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
OPC4-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11744

> <Molecular_Formula>
C35H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.261545

$$$$

  SciTegic01210910592D

 64 67  0  0  1  0            999 V2000
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -33.1100    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   33.7400  -28.7700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.5600  -32.4100    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   34.6500  -29.4700    0.0000 C   0  0
   37.0300  -33.1100    0.0000 C   0  0
   35.9100  -29.4700    0.0000 C   0  0
   37.0300  -28.7700    0.0000 C   0  0
   38.0800  -29.4700    0.0000 C   0  0
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9200  -33.1100    0.0000 C   0  0
   39.6900  -34.1600    0.0000 O   0  0
   40.3900  -30.9400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 16 15  1  1
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 22 28  2  0
 24 29  1  1
 25 30  1  6
 27 31  2  0
 27 32  1  0
 29 33  1  0
 30 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  1  0
 35 41  2  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 48 51  1  0
 48 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 21 23  1  0
 24 25  1  0
 28 31  1  0
 11 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 58 64  1  0
M  END
> <Source_Id>
C16336

> <Synonyms>
trans-2-Enoyl-OPC4-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-Enoyl-OPC4-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11745

> <Molecular_Formula>
C35H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.245895

$$$$

  SciTegic01210910592D

 65 68  0  0  1  0            999 V2000
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -33.1100    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   33.7400  -28.7700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.5600  -32.4100    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   34.6500  -29.4700    0.0000 C   0  0
   37.0300  -33.1100    0.0000 C   0  0
   35.9100  -29.4700    0.0000 C   0  0
   37.0300  -28.7700    0.0000 C   0  0
   38.0800  -29.4700    0.0000 C   0  0
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9200  -33.1100    0.0000 C   0  0
   39.6900  -34.1600    0.0000 O   0  0
   40.3900  -30.9400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   35.5465  -31.0101    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 16 15  1  1
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 22 28  2  0
 24 29  1  1
 25 30  1  6
 27 31  2  0
 27 32  1  0
 29 33  1  0
 30 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  1  0
 35 41  2  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 48 51  1  0
 48 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 21 23  1  0
 24 25  1  0
 28 31  1  0
 11 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 58 64  1  0
  8 65  1  0
M  END
> <Source_Id>
C16337

> <Synonyms>
3-Hydroxy-OPC4-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-OPC4-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11746

> <Molecular_Formula>
C35H56N7O19P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.25646

$$$$

  SciTegic01210910592D

 65 68  0  0  1  0            999 V2000
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   34.1600  -33.1100    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   33.7400  -28.7700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   35.5600  -32.4100    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   34.6500  -29.4700    0.0000 C   0  0
   37.0300  -33.1100    0.0000 C   0  0
   35.9100  -29.4700    0.0000 C   0  0
   37.0300  -28.7700    0.0000 C   0  0
   38.0800  -29.4700    0.0000 C   0  0
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9200  -33.1100    0.0000 C   0  0
   39.6900  -34.1600    0.0000 O   0  0
   40.3900  -30.9400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   35.5465  -31.0101    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 16 15  1  1
 15 17  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  6
 21 27  1  0
 22 28  2  0
 24 29  1  1
 25 30  1  6
 27 31  2  0
 27 32  1  0
 29 33  1  0
 30 34  1  0
 33 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  2  0
 35 39  1  0
 35 40  1  0
 35 41  2  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 48 51  1  0
 48 52  1  0
 51 53  1  0
 51 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 21 23  1  0
 24 25  1  0
 28 31  1  0
 11 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 58 64  1  0
  8 65  2  0
M  END
> <Source_Id>
C16338

> <Synonyms>
3-Oxo-OPC4-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Oxo-OPC4-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11747

> <Molecular_Formula>
C35H54N7O19P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.24081

$$$$

  SciTegic01210910592D

 62 65  0  0  1  0            999 V2000
   37.0300  -33.1100    0.0000 C   0  0
   35.7000  -19.3900    0.0000 N   0  0
   34.4400  -19.8100    0.0000 C   0  0  2  0  0  0
   37.9400  -19.3900    0.0000 C   0  0
   35.7000  -18.0600    0.0000 C   0  0
   33.3900  -19.0400    0.0000 O   0  0
   34.0200  -21.0000    0.0000 C   0  0  1  0  0  0
   37.9400  -18.0600    0.0000 C   0  0
   39.0600  -20.0200    0.0000 N   0  0
   36.8200  -17.4300    0.0000 N   0  0
   32.3400  -19.8100    0.0000 C   0  0  1  0  0  0
   32.7600  -21.0000    0.0000 C   0  0  1  0  0  0
   34.7900  -22.1200    0.0000 O   0  0
   39.0600  -17.4300    0.0000 C   0  0
   40.1800  -19.3900    0.0000 C   0  0
   31.0800  -19.3900    0.0000 C   0  0
   32.0600  -22.0500    0.0000 O   0  0
   40.1800  -18.0600    0.0000 N   0  0
   39.0600  -16.1700    0.0000 N   0  0
   29.1900  -20.3700    0.0000 O   0  0
   30.3100  -22.0500    0.0000 P   0  0
   27.9300  -20.3700    0.0000 P   0  0
   28.9800  -22.0500    0.0000 O   0  0
   30.3100  -20.5100    0.0000 O   0  0
   30.3100  -23.3100    0.0000 O   0  0
   27.9300  -22.9600    0.0000 O   0  0
   27.9300  -19.0400    0.0000 O   0  0
   26.6000  -20.3700    0.0000 O   0  0
   27.8600  -25.3400    0.0000 P   0  0
   29.1900  -25.3400    0.0000 O   0  0
   27.8600  -26.6700    0.0000 O   0  0
   26.6000  -25.3400    0.0000 O   0  0
   30.3100  -24.7100    0.0000 C   0  0
   31.4300  -25.3400    0.0000 C   0  0
   32.5500  -24.7100    0.0000 C   0  0
   31.4300  -26.6700    0.0000 C   0  0
   31.4300  -24.0800    0.0000 C   0  0
   33.7400  -25.3400    0.0000 C   0  0
   32.5500  -23.3800    0.0000 O   0  0
   34.8600  -24.7100    0.0000 N   0  0
   33.7400  -26.6700    0.0000 O   0  0
   35.9800  -25.3400    0.0000 C   0  0
   37.1000  -24.7100    0.0000 C   0  0
   38.2200  -25.3400    0.0000 C   0  0
   39.3400  -24.7100    0.0000 N   0  0
   38.2200  -26.6700    0.0000 O   0  0
   38.9200  -33.1100    0.0000 C   0  0
   39.6900  -34.1600    0.0000 O   0  0
   40.3900  -30.9400    0.0000 S   0  0
   39.9000  -28.9100    0.0000 C   0  0
   40.8800  -27.9300    0.0000 C   0  0
   32.9000  -31.5700    0.0000 C   0  0  2  0  0  0
   32.9700  -30.1700    0.0000 C   0  0  1  0  0  0
   31.5700  -31.9900    0.0000 C   0  0
   31.6400  -29.7500    0.0000 C   0  0
   33.7400  -28.7700    0.0000 C   0  0
   30.8000  -30.8700    0.0000 C   0  0
   31.2200  -28.4200    0.0000 O   0  0
   34.6500  -29.4700    0.0000 C   0  0
   35.9100  -29.4700    0.0000 C   0  0
   37.0300  -28.7700    0.0000 C   0  0
   38.0800  -29.4700    0.0000 C   0  0
  3  2  1  1
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  6
  8 14  1  0
  9 15  2  0
 11 16  1  1
 12 17  1  6
 14 18  2  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 22 27  1  0
 22 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 38 40  1  0
 38 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
  8 10  1  0
 11 12  1  0
 15 18  1  0
  1 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 45 51  1  0
 52 53  1  0
 52 54  1  0
 52  1  1  1
 53 55  1  0
 53 56  1  1
 54 57  1  0
 55 58  2  0
 56 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 55 57  1  0
M  END
> <Source_Id>
C16339

> <Synonyms>
(+)-7-Isojasmonic acid CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-7-Isojasmonic acid CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
11748

> <Molecular_Formula>
C33H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
959.230245

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
   23.3145  -22.6487    0.0000 C   0  0
   23.3145  -24.0498    0.0000 C   0  0
   24.5278  -24.7503    0.0000 C   0  0
   25.7412  -24.0498    0.0000 C   0  0
   25.7412  -22.6487    0.0000 C   0  0
   24.5278  -21.9482    0.0000 C   0  0
   26.9564  -21.9482    0.0000 C   0  0
   28.1697  -22.6487    0.0000 C   0  0
   29.3831  -21.9482    0.0000 C   0  0
   30.5964  -22.6487    0.0000 C   0  0
   31.8098  -21.9482    0.0000 C   0  0
   33.0232  -22.6487    0.0000 C   0  0
   34.2365  -21.9482    0.0000 C   0  0
   35.4499  -22.6487    0.0000 C   0  0
   36.6632  -21.9482    0.0000 C   0  0
   37.8766  -22.6487    0.0000 C   0  0
   39.0900  -21.9482    0.0000 C   0  0
   40.3033  -22.6487    0.0000 C   0  0
   41.5166  -21.9482    0.0000 C   0  0
   42.7301  -22.6487    0.0000 C   0  0
   43.9434  -21.9482    0.0000 C   0  0
   45.1567  -22.6487    0.0000 C   0  0
   46.3701  -21.9482    0.0000 C   0  0
   47.5835  -22.6487    0.0000 C   0  0
   48.7968  -21.9482    0.0000 C   0  0
   50.0281  -22.6487    0.0000 C   0  0
   51.2370  -21.9406    0.0000 C   0  0
   51.2281  -20.5395    0.0000 C   0  0
   49.9968  -19.8390    0.0000 C   0  0
   48.8346  -20.5471    0.0000 C   0  0
   49.0474  -23.6295    0.0000 C   0  0
   51.0089  -23.6295    0.0000 C   0  0
   47.6070  -19.8356    0.0000 C   0  0
   45.1567  -24.0498    0.0000 C   0  0
   40.3033  -24.0498    0.0000 C   0  0
   34.2365  -20.5471    0.0000 C   0  0
   29.3831  -20.5471    0.0000 C   0  0
   26.9560  -24.7511    0.0000 C   0  0
   24.5272  -20.5803    0.0000 C   0  0
   22.1124  -21.9550    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 30  2  0
 26 31  1  0
 26 32  1  0
 30 33  1  0
 22 34  1  0
 18 35  1  0
 13 36  1  0
  9 37  1  0
  4 38  1  0
  6 39  1  0
  1 40  1  0
M  END
> <Source_Id>
C16340
LMPR01070123

> <Synonyms>
beta-Isorenieratene
LMPR01070123

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
beta-Isorenieratene

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
11749

> <Molecular_Formula>
C40H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.4069

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   31.3514  -23.5145    0.0000 C   0  0
   32.5648  -24.2123    0.0000 C   0  0
   30.1445  -24.2187    0.0000 C   0  0
   33.7845  -23.5081    0.0000 C   0  0
   28.9310  -23.5207    0.0000 C   0  0
   35.1801  -23.5081    0.0000 C   0  0
   27.7177  -24.2249    0.0000 C   0  0
   36.3872  -24.2123    0.0000 C   0  0
   26.4982  -23.5207    0.0000 C   0  0
   37.6005  -23.5081    0.0000 C   0  0
   25.2786  -24.2249    0.0000 C   0  0  2  0  0  0
   38.9962  -23.5081    0.0000 C   0  0
   24.0715  -23.5271    0.0000 C   0  0
   40.2095  -24.2123    0.0000 C   0  0
   22.8582  -24.2312    0.0000 O   0  0
   24.0653  -22.1313    0.0000 O   0  0
   41.4230  -23.5207    0.0000 C   0  0
   42.8186  -23.5207    0.0000 C   0  0
   44.0319  -24.2187    0.0000 C   0  0
   45.2390  -23.5207    0.0000 C   0  0
   25.2781  -25.6181    0.0000 O   0  0
   24.0581  -26.3219    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 21 22  1  0
M  END
> <Source_Id>
C16341

> <Synonyms>
2(R)-HPOT
 (2R)-(9Z,12Z,15Z)-2-Hydroperoxyoctadecatri-9,12,15-enoic acid
 2(R)-HpOTrE

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2(R)-HPOT

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C(=O)O

> <MMDid>
11750

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   31.3511  -23.5143    0.0000 C   0  0
   32.5645  -24.2121    0.0000 C   0  0
   30.1442  -24.2185    0.0000 C   0  0
   33.7842  -23.5079    0.0000 C   0  0
   28.9307  -23.5205    0.0000 C   0  0
   35.1798  -23.5079    0.0000 C   0  0
   27.7174  -24.2247    0.0000 C   0  0
   36.3869  -24.2121    0.0000 C   0  0
   26.4980  -23.5205    0.0000 C   0  0
   37.6002  -23.5079    0.0000 C   0  0
   25.2784  -24.2247    0.0000 C   0  0  2  0  0  0
   38.9958  -23.5079    0.0000 C   0  0
   24.0713  -23.5269    0.0000 C   0  0
   40.2091  -24.2121    0.0000 C   0  0
   22.8580  -24.2310    0.0000 O   0  0
   24.0651  -22.1311    0.0000 O   0  0
   41.4226  -23.5205    0.0000 C   0  0
   42.8182  -23.5205    0.0000 C   0  0
   44.0315  -24.2185    0.0000 C   0  0
   45.2386  -23.5205    0.0000 C   0  0
   25.2779  -25.6179    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
M  END
> <Source_Id>
C16342
LMFA02000033

> <Synonyms>
2(R)-HOT
 (2R)-(9Z,12Z,15Z)-2-Hydroxyoctadecatri-9,12,15-enoic acid
 2(R)-HOTrE
LMFA02000033

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2(R)-HOT

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C(=O)O

> <MMDid>
11751

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   31.8796  -24.5384    0.0000 C   0  0
   33.0681  -25.2375    0.0000 C   0  0
   30.6912  -25.2375    0.0000 C   0  0
   29.4328  -24.5384    0.0000 C   0  0
   28.2443  -25.2375    0.0000 C   0  0
   27.0558  -24.5384    0.0000 C   0  0
   25.7975  -25.2375    0.0000 C   0  0
   24.6090  -24.5384    0.0000 C   0  0
   24.6090  -23.1402    0.0000 O   0  0
   34.4663  -25.2375    0.0000 C   0  0
   35.6548  -24.5384    0.0000 C   0  0
   36.9131  -25.2375    0.0000 C   0  0
   38.3113  -25.2375    0.0000 C   0  0
   39.5697  -24.5384    0.0000 C   0  0
   40.7582  -25.2375    0.0000 C   0  0
   42.1564  -25.2375    0.0000 C   0  0
   43.3448  -24.5384    0.0000 C   0  0
   44.6032  -25.2375    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  2 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C16343
LMFA06000111

> <Synonyms>
Heptadecatrienal
 (8Z,11Z,14Z)-8,11,14-Heptadecatrienal
LMFA06000111

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Heptadecatrienal

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCC=O

> <MMDid>
11752

> <Molecular_Formula>
C17H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.214015

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   31.8796  -24.5384    0.0000 C   0  0
   33.0681  -25.2375    0.0000 C   0  0
   30.6912  -25.2375    0.0000 C   0  0
   29.4328  -24.5384    0.0000 C   0  0
   28.2443  -25.2375    0.0000 C   0  0
   27.0558  -24.5384    0.0000 C   0  0
   25.7975  -25.2375    0.0000 C   0  0
   24.6090  -24.5384    0.0000 C   0  0
   23.4205  -25.2375    0.0000 O   0  0
   24.6090  -23.1402    0.0000 O   0  0
   34.4663  -25.2375    0.0000 C   0  0
   35.6548  -24.5384    0.0000 C   0  0
   36.9131  -25.2375    0.0000 C   0  0
   38.3113  -25.2375    0.0000 C   0  0
   39.5697  -24.5384    0.0000 C   0  0
   40.7582  -25.2375    0.0000 C   0  0
   42.1564  -25.2375    0.0000 C   0  0
   43.3448  -24.5384    0.0000 C   0  0
   44.6032  -25.2375    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
C16344
LMFA01030756

> <Synonyms>
Heptadecatrienoic acid
 (8Z,11Z,14Z)-8,11,14-Heptadecatrienoic acid
LMFA01030756

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Heptadecatrienoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
11753

> <Molecular_Formula>
C17H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.20893

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
   36.7500  -24.5700    0.0000 C   0  0
   35.5600  -25.2700    0.0000 C   0  0
   37.9400  -25.2700    0.0000 C   0  0
   34.3000  -24.5700    0.0000 C   0  0
   39.2000  -24.5700    0.0000 C   0  0
   32.9000  -24.5700    0.0000 C   0  0
   40.3900  -25.2700    0.0000 C   0  0
   31.7100  -25.2700    0.0000 C   0  0
   30.5200  -24.5700    0.0000 C   0  0
   29.1200  -24.5700    0.0000 C   0  0
   27.9300  -25.2700    0.0000 C   0  0
   26.6700  -24.5700    0.0000 C   0  0
   25.2700  -24.5700    0.0000 C   0  0
   24.0800  -25.2700    0.0000 C   0  0
   22.8900  -24.5700    0.0000 C   0  0
   24.0800  -26.6700    0.0000 O   0  0
   40.3900  -26.6700    0.0000 C   0  0
   39.1776  -27.3700    0.0000 C   0  0
   39.1775  -28.7698    0.0000 C   0  0
   37.9819  -29.4602    0.0000 O   0  0
   40.4068  -29.4797    0.0000 N   0  0
   40.4066  -30.8699    0.0000 C   0  0
   39.1816  -31.5770    0.0000 C   0  0
   41.6065  -31.5630    0.0000 C   0  0
   42.7960  -30.8763    0.0000 C   0  0
   43.9861  -31.5637    0.0000 C   0  0
   37.9801  -30.8830    0.0000 O   0  0
   39.1815  -32.9699    0.0000 O   0  0
   45.1762  -30.8766    0.0000 N   0  0
   43.9860  -32.9698    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 23 28  2  0
 26 29  1  0
 26 30  2  0
M  END
> <Source_Id>
C16345

> <Synonyms>
Volicitin
 N-(17-Hydroxylinolenoyl)-L-glutamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Volicitin

> <Canonical_Smiles>
CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(=O)NC(CCC(=O)N)C(=O)O

> <MMDid>
11754

> <Molecular_Formula>
C23H38N2O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.278073

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   31.3537  -24.5663    0.0000 C   0  0
   32.5671  -25.2641    0.0000 C   0  0
   30.1467  -25.2705    0.0000 C   0  0
   33.7869  -24.5599    0.0000 C   0  0
   28.9331  -24.5725    0.0000 C   0  0
   35.1826  -24.5599    0.0000 C   0  0
   27.7197  -25.2767    0.0000 C   0  0
   36.3898  -25.2641    0.0000 C   0  0
   26.5001  -24.5725    0.0000 C   0  0
   37.6032  -24.5599    0.0000 C   0  0
   25.2804  -25.2767    0.0000 C   0  0
   38.9990  -24.5599    0.0000 C   0  0
   24.0732  -24.5789    0.0000 C   0  0
   40.2124  -25.2641    0.0000 C   0  0
   22.8598  -25.2830    0.0000 O   0  0
   24.0670  -23.1830    0.0000 O   0  0
   41.4260  -24.5725    0.0000 C   0  0
   42.8217  -24.5725    0.0000 C   0  0
   44.0351  -25.2705    0.0000 C   0  0
   45.2423  -24.5725    0.0000 C   0  0
   44.0366  -26.6700    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source_Id>
C16346
HMDB11108

> <Synonyms>
17-Hydroxylinolenic acid
 (9Z,12Z,15Z)-17-Hydroxyoctadecatri-9,12,15-enoic acid
17-hydroxylinolenic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
17-Hydroxylinolenic acid

> <Canonical_Smiles>
CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
11755

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 43 43  0  0  1  0            999 V2000
   23.2910  -22.2791    0.0000 C   0  0
   24.5055  -21.5785    0.0000 C   0  0
   25.7198  -22.2791    0.0000 C   0  0
   26.9342  -21.5785    0.0000 C   0  0
   28.1488  -22.2791    0.0000 C   0  0
   29.3631  -21.5785    0.0000 C   0  0
   30.5775  -22.2791    0.0000 C   0  0
   31.7919  -21.5785    0.0000 C   0  0
   33.0063  -22.2791    0.0000 C   0  0
   34.2207  -21.5785    0.0000 C   0  0
   35.4352  -22.2791    0.0000 C   0  0
   36.6496  -21.5785    0.0000 C   0  0
   37.8639  -22.2791    0.0000 C   0  0
   39.0784  -21.5785    0.0000 C   0  0
   40.2928  -22.2791    0.0000 C   0  0
   41.5071  -21.5785    0.0000 C   0  0
   42.7216  -22.2791    0.0000 C   0  0
   43.9360  -21.5785    0.0000 C   0  0
   45.1504  -22.2791    0.0000 C   0  0
   46.3649  -21.5785    0.0000 C   0  0
   47.5792  -22.2791    0.0000 C   0  0
   48.7936  -21.5785    0.0000 C   0  0
   50.0080  -22.2791    0.0000 C   0  0
   51.2224  -21.5785    0.0000 C   0  0
   52.4369  -22.2791    0.0000 C   0  0
   53.6046  -21.5785    0.0000 C   0  0
   26.9342  -20.1773    0.0000 C   0  0
   31.7919  -20.1773    0.0000 C   0  0
   42.7216  -23.6805    0.0000 C   0  0
   47.5792  -23.6805    0.0000 C   0  0
   52.4369  -23.6805    0.0000 O   0  0
   22.0756  -21.5726    0.0000 C   0  0
   20.8604  -22.2694    0.0000 C   0  0  1  0  0  0
   20.8562  -23.6703    0.0000 C   0  0
   22.0716  -24.3768    0.0000 C   0  0
   23.2869  -23.6800    0.0000 C   0  0
   23.0562  -20.5920    0.0000 C   0  0
   21.0950  -20.5920    0.0000 C   0  0
   24.4973  -24.3837    0.0000 C   0  0
   37.8583  -23.6739    0.0000 C   0  0
   22.0672  -25.7599    0.0000 O   0  0
   19.6457  -21.5633    0.0000 O   0  0
   53.7892  -22.6415    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  8 28  1  0
 17 29  1  0
 21 30  1  0
 25 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
 13 40  1  0
 35 41  2  0
 33 42  1  1
 25 43  1  0
M  END
> <Source_Id>
C16347
LMPR01070182

> <Synonyms>
Deinoxanthin
LMPR01070182

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Deinoxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@@H](O)C1(C)C)/C)/C)\C=C\CC(C)(C)O

> <MMDid>
11756

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   18.1300  -31.2200    0.0000 C   0  0
   19.5300  -31.2200    0.0000 C   0  0
   20.7424  -31.9200    0.0000 C   0  0
   21.9379  -31.2296    0.0000 O   0  0
   16.9176  -31.9200    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
M  END
> <Source_Id>
C16348

> <Synonyms>
cis-3-Chloroallyl aldehyde

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-Chloroallyl aldehyde

> <Canonical_Smiles>
Cl\C=C/C=O

> <MMDid>
11757

> <Molecular_Formula>
C3H3ClO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.98724271

$$$$

  SciTegic01210910592D

 53 58  0  0  1  0            999 V2000
   23.0300  -17.6400    0.0000 C   0  0
   23.0300  -19.0400    0.0000 C   0  0
   24.2424  -19.7400    0.0000 C   0  0
   25.4549  -19.0400    0.0000 C   0  0
   25.4549  -17.6400    0.0000 C   0  0
   24.2424  -16.9400    0.0000 C   0  0
   26.6673  -19.7400    0.0000 C   0  0
   27.8797  -19.0400    0.0000 C   0  0
   27.8797  -17.6400    0.0000 C   0  0
   26.6673  -16.9400    0.0000 O   0  3
   29.0773  -16.9485    0.0000 C   0  0
   30.2656  -17.6345    0.0000 C   0  0
   31.4780  -16.9345    0.0000 C   0  0
   31.4780  -15.5345    0.0000 C   0  0
   30.2897  -14.8485    0.0000 C   0  0
   29.0773  -15.5485    0.0000 C   0  0
   29.0773  -19.7315    0.0000 O   0  0
   21.8176  -16.9400    0.0000 O   0  0
   24.2424  -21.1398    0.0000 O   0  0
   32.7044  -14.8263    0.0000 O   0  0
   30.2897  -20.4315    0.0000 C   0  0  1  0  0  0
   30.2896  -21.8399    0.0000 C   0  0  1  0  0  0
   31.5020  -22.5400    0.0000 C   0  0  2  0  0  0
   32.7145  -21.8401    0.0000 C   0  0  1  0  0  0
   32.7146  -20.4318    0.0000 C   0  0  2  0  0  0
   31.5022  -19.7317    0.0000 O   0  0
   33.9050  -19.7445    0.0000 C   0  0
   31.5018  -23.9400    0.0000 O   0  0
   33.9083  -22.5297    0.0000 O   0  0
   29.0924  -22.5310    0.0000 O   0  0
   35.0966  -20.4327    0.0000 O   0  0
   23.0132  -21.8496    0.0000 C   0  0  2  0  0  0
   21.8093  -21.1546    0.0000 O   0  0
   20.5968  -21.8546    0.0000 C   0  0  1  0  0  0
   20.5968  -23.2546    0.0000 C   0  0  2  0  0  0
   21.8008  -23.9496    0.0000 C   0  0  1  0  0  0
   23.0132  -23.2496    0.0000 C   0  0  1  0  0  0
   21.8005  -25.3397    0.0000 O   0  0
   19.3654  -21.1437    0.0000 C   0  0
   18.1732  -21.8323    0.0000 O   0  0
   19.3783  -23.9582    0.0000 O   0  0
   24.2339  -23.9546    0.0000 O   0  0
   16.9876  -21.1400    0.0000 C   0  0
   15.7751  -21.8400    0.0000 C   0  0
   14.5627  -21.1400    0.0000 C   0  0
   13.3503  -21.8400    0.0000 C   0  0
   16.9910  -19.7401    0.0000 O   0  0
   12.1527  -21.1485    0.0000 C   0  0
   10.9402  -21.8484    0.0000 C   0  0
   10.9401  -23.2484    0.0000 C   0  0
   12.1376  -23.9399    0.0000 C   0  0
   13.3501  -23.2400    0.0000 C   0  0
    9.7163  -23.9550    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16349

> <Synonyms>
Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11758

> <Molecular_Formula>
C36H37O17

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
741.203629

$$$$

  SciTegic01210910592D

 54 59  0  0  1  0            999 V2000
   42.0000  -25.9000    0.0000 C   0  0
   42.0000  -27.3000    0.0000 C   0  0
   43.1900  -28.0000    0.0000 C   0  0
   44.3800  -27.3000    0.0000 C   0  0
   44.3800  -25.9000    0.0000 C   0  0
   43.1900  -25.2000    0.0000 C   0  0
   45.6400  -28.0000    0.0000 C   0  0
   46.8300  -27.3000    0.0000 C   0  0
   46.8300  -25.9000    0.0000 C   0  0
   45.6400  -25.2000    0.0000 O   0  3
   48.0200  -25.2000    0.0000 C   0  0
   49.2100  -25.9000    0.0000 C   0  0
   50.4700  -25.1300    0.0000 C   0  0
   50.4700  -23.7300    0.0000 C   0  0
   49.2800  -23.1000    0.0000 C   0  0
   48.0200  -23.8000    0.0000 C   0  0
   48.0200  -28.0000    0.0000 O   0  0
   40.7400  -25.2000    0.0000 O   0  0
   43.1900  -29.4000    0.0000 O   0  0
   51.6600  -23.0300    0.0000 O   0  0
   49.2800  -28.7000    0.0000 C   0  0  1  0  0  0
   49.2800  -30.1000    0.0000 C   0  0  1  0  0  0
   50.4700  -30.8000    0.0000 C   0  0  2  0  0  0
   51.6600  -30.1000    0.0000 C   0  0  1  0  0  0
   51.6600  -28.7000    0.0000 C   0  0  2  0  0  0
   50.4700  -28.0000    0.0000 O   0  0
   52.8500  -28.0000    0.0000 C   0  0
   50.4700  -32.2000    0.0000 O   0  0
   52.9200  -30.8000    0.0000 O   0  0
   48.0900  -30.8000    0.0000 O   0  0
   54.1100  -28.7000    0.0000 O   0  0
   42.0000  -30.1000    0.0000 C   0  0  2  0  0  0
   40.7400  -29.4000    0.0000 O   0  0
   39.5500  -30.1000    0.0000 C   0  0  1  0  0  0
   39.5500  -31.5000    0.0000 C   0  0  2  0  0  0
   40.7400  -32.2000    0.0000 C   0  0  1  0  0  0
   42.0000  -31.5000    0.0000 C   0  0  1  0  0  0
   40.7400  -33.6000    0.0000 O   0  0
   38.2900  -29.4000    0.0000 C   0  0
   37.1000  -30.1000    0.0000 O   0  0
   38.2900  -32.2000    0.0000 O   0  0
   43.1900  -32.2000    0.0000 O   0  0
   35.9100  -29.4000    0.0000 C   0  0
   34.7200  -30.1000    0.0000 C   0  0
   33.5300  -29.4000    0.0000 C   0  0
   32.2700  -30.1000    0.0000 C   0  0
   35.9100  -28.0000    0.0000 O   0  0
   31.0800  -29.4000    0.0000 C   0  0
   29.8900  -30.1000    0.0000 C   0  0
   29.8900  -31.5000    0.0000 C   0  0
   31.0800  -32.2000    0.0000 C   0  0
   32.2700  -31.5000    0.0000 C   0  0
   28.6300  -32.2000    0.0000 O   0  0
   51.6911  -25.8148    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 13 54  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16350

> <Synonyms>
Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11759

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
757.198544

$$$$

  SciTegic01210910592D

 55 60  0  0  1  0            999 V2000
   42.0000  -25.9000    0.0000 C   0  0
   42.0000  -27.3000    0.0000 C   0  0
   43.1900  -28.0000    0.0000 C   0  0
   44.3800  -27.3000    0.0000 C   0  0
   44.3800  -25.9000    0.0000 C   0  0
   43.1900  -25.2000    0.0000 C   0  0
   45.6400  -28.0000    0.0000 C   0  0
   46.8300  -27.3000    0.0000 C   0  0
   46.8300  -25.9000    0.0000 C   0  0
   45.6400  -25.2000    0.0000 O   0  3
   48.0200  -25.2000    0.0000 C   0  0
   49.2100  -25.9000    0.0000 C   0  0
   50.4700  -25.1300    0.0000 C   0  0
   50.4700  -23.7300    0.0000 C   0  0
   49.2800  -23.1000    0.0000 C   0  0
   48.0200  -23.8000    0.0000 C   0  0
   48.0200  -28.0000    0.0000 O   0  0
   40.7400  -25.2000    0.0000 O   0  0
   43.1900  -29.4000    0.0000 O   0  0
   51.6600  -23.0300    0.0000 O   0  0
   49.2800  -28.7000    0.0000 C   0  0  1  0  0  0
   49.2800  -30.1000    0.0000 C   0  0  1  0  0  0
   50.4700  -30.8000    0.0000 C   0  0  2  0  0  0
   51.6600  -30.1000    0.0000 C   0  0  1  0  0  0
   51.6600  -28.7000    0.0000 C   0  0  2  0  0  0
   50.4700  -28.0000    0.0000 O   0  0
   52.8500  -28.0000    0.0000 C   0  0
   50.4700  -32.2000    0.0000 O   0  0
   52.9200  -30.8000    0.0000 O   0  0
   48.0900  -30.8000    0.0000 O   0  0
   54.1100  -28.7000    0.0000 O   0  0
   42.0000  -30.1000    0.0000 C   0  0  2  0  0  0
   40.7400  -29.4000    0.0000 O   0  0
   39.5500  -30.1000    0.0000 C   0  0  1  0  0  0
   39.5500  -31.5000    0.0000 C   0  0  2  0  0  0
   40.7400  -32.2000    0.0000 C   0  0  1  0  0  0
   42.0000  -31.5000    0.0000 C   0  0  1  0  0  0
   40.7400  -33.6000    0.0000 O   0  0
   38.2900  -29.4000    0.0000 C   0  0
   37.1000  -30.1000    0.0000 O   0  0
   38.2900  -32.2000    0.0000 O   0  0
   43.1900  -32.2000    0.0000 O   0  0
   35.9100  -29.4000    0.0000 C   0  0
   34.7200  -30.1000    0.0000 C   0  0
   33.5300  -29.4000    0.0000 C   0  0
   32.2700  -30.1000    0.0000 C   0  0
   35.9100  -28.0000    0.0000 O   0  0
   31.0800  -29.4000    0.0000 C   0  0
   29.8900  -30.1000    0.0000 C   0  0
   29.8900  -31.5000    0.0000 C   0  0
   31.0800  -32.2000    0.0000 C   0  0
   32.2700  -31.5000    0.0000 C   0  0
   28.6300  -32.2000    0.0000 O   0  0
   51.6600  -25.8300    0.0000 O   0  0
   49.2659  -21.7001    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 13 54  1  0
 15 55  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16351

> <Synonyms>
Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6cc(O)c(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11760

> <Molecular_Formula>
C36H37O19

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
773.193459

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   30.0117  -23.6700    0.0000 C   0  0
   31.2943  -24.0829    0.0000 N   0  0
   30.0117  -22.3131    0.0000 C   0  0
   28.8339  -24.3543    0.0000 N   0  0
   30.9553  -26.7533    0.0000 C   0  0  2  0  0  0
   32.0901  -22.9977    0.0000 C   0  0
   31.3006  -21.8999    0.0000 N   0  3
   28.8339  -21.6410    0.0000 C   0  0
   27.6745  -23.6700    0.0000 C   0  0
   29.8513  -25.9515    0.0000 O   0  0
   30.5481  -28.0112    0.0000 C   0  0  1  0  0  0
   27.6745  -22.3131    0.0000 N   0  0
   28.8276  -20.4435    0.0000 O   0  0
   26.5090  -24.3359    0.0000 O   0  0
   28.7783  -26.7348    0.0000 C   0  0  1  0  0  0
   29.2100  -28.0112    0.0000 C   0  0  1  0  0  0
   31.3499  -29.0905    0.0000 O   0  0
   27.4957  -26.3278    0.0000 C   0  0
   28.4269  -29.1028    0.0000 O   0  0
   26.5090  -27.2280    0.0000 O   0  0
   31.7334  -20.5882    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
  7 21  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C16352

> <Synonyms>
7-Methylxanthosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methylxanthosine

> <Canonical_Smiles>
C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3NC(=O)NC(=O)c13

> <MMDid>
11761

> <Molecular_Formula>
C11H15N4O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
299.09971

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   30.0116  -23.6699    0.0000 C   0  0
   31.2942  -24.0828    0.0000 N   0  0
   30.0116  -22.3130    0.0000 C   0  0
   28.8338  -24.3542    0.0000 N   0  0
   32.0900  -22.9976    0.0000 C   0  0
   31.3005  -21.8998    0.0000 N   0  0
   28.8338  -21.6409    0.0000 C   0  0
   27.6744  -23.6699    0.0000 C   0  0
   27.6744  -22.3130    0.0000 N   0  0
   28.8275  -20.4434    0.0000 O   0  0
   26.5089  -24.3358    0.0000 O   0  0
   31.7333  -20.5881    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  5  6  1  0
  8  9  1  0
  6 12  1  0
M  END
> <Source_Id>
C16353
HMDB01991
7-METHYLXANTHINE

> <Synonyms>
7-Methylxanthine
7-Methylxanthine
7-methylxanthine

> <Source>
KEGG_Compound
HMDB
BioCyc

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
7-Methylxanthine

> <Canonical_Smiles>
Cn1cnc2NC(=O)NC(=O)c12

> <MMDid>
11762

> <Molecular_Formula>
C6H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.049076

$$$$

  SciTegic01210910592D

 67 73  0  0  1  0            999 V2000
   20.1600  -16.5200    0.0000 C   0  0
   20.1600  -15.1200    0.0000 C   0  0
   18.9700  -14.4200    0.0000 C   0  0
   17.7800  -15.1200    0.0000 C   0  0
   17.7800  -16.5200    0.0000 C   0  0
   18.9700  -17.2200    0.0000 C   0  0
   21.4200  -17.2200    0.0000 C   0  0
   22.6100  -16.5200    0.0000 C   0  0
   22.6100  -15.1200    0.0000 C   0  0
   21.4200  -14.4200    0.0000 O   0  3
   23.8700  -14.4200    0.0000 C   0  0
   25.0600  -15.1200    0.0000 C   0  0
   26.2500  -14.4200    0.0000 C   0  0
   26.2500  -13.0200    0.0000 C   0  0
   25.0600  -12.3200    0.0000 C   0  0
   23.8700  -13.0200    0.0000 C   0  0
   25.0600  -10.9200    0.0000 O   0  0
   27.5100  -12.3200    0.0000 O   0  0
   27.5100  -15.1200    0.0000 O   0  0
   23.8700  -17.2200    0.0000 O   0  0
   18.9700  -18.6200    0.0000 O   0  0
   16.5200  -14.4200    0.0000 O   0  0
   17.7800  -19.3200    0.0000 C   0  0  2  0  0  0
   16.5900  -18.6200    0.0000 O   0  0
   15.4000  -19.3200    0.0000 C   0  0  1  0  0  0
   15.4000  -20.7200    0.0000 C   0  0  2  0  0  0
   16.5900  -21.4200    0.0000 C   0  0  1  0  0  0
   17.7800  -20.7200    0.0000 C   0  0  1  0  0  0
   14.2100  -18.6200    0.0000 C   0  0
   16.5900  -22.8200    0.0000 O   0  0
   14.2100  -21.4900    0.0000 O   0  0
   19.0400  -21.4200    0.0000 O   0  0
   13.0200  -19.3200    0.0000 O   0  0
   25.0600  -17.9200    0.0000 C   0  0  1  0  0  0
   25.0600  -19.3200    0.0000 C   0  0  1  0  0  0
   26.2500  -20.0200    0.0000 C   0  0  2  0  0  0
   27.5100  -19.3200    0.0000 C   0  0  1  0  0  0
   27.5100  -17.9200    0.0000 C   0  0  2  0  0  0
   26.2500  -17.2200    0.0000 O   0  0
   28.7000  -17.2200    0.0000 C   0  0
   26.2500  -21.4200    0.0000 O   0  0
   23.8700  -20.0200    0.0000 O   0  0
   28.7000  -20.0200    0.0000 O   0  0
   29.8900  -17.9200    0.0000 O   0  0
   11.7600  -18.6200    0.0000 C   0  0
   10.5700  -19.3200    0.0000 C   0  0
    9.3800  -18.6200    0.0000 C   0  0
    8.1200  -19.3200    0.0000 C   0  0
   11.7600  -17.2200    0.0000 O   0  0
    6.9300  -18.6200    0.0000 C   0  0
    5.7400  -19.3200    0.0000 C   0  0
    5.7400  -20.7200    0.0000 C   0  0
    6.9300  -21.4200    0.0000 C   0  0
    8.1200  -20.7200    0.0000 C   0  0
    4.4800  -21.4200    0.0000 O   0  0
    4.4800  -18.6200    0.0000 O   0  0
   23.8476  -10.2200    0.0000 C   0  0  2  0  0  0
   23.8476   -8.8202    0.0000 O   0  0
   22.6351   -8.1202    0.0000 C   0  0  1  0  0  0
   21.4227   -8.8202    0.0000 C   0  0  2  0  0  0
   21.4227  -10.2200    0.0000 C   0  0  1  0  0  0
   22.6351  -10.9200    0.0000 C   0  0  1  0  0  0
   22.6351   -6.7202    0.0000 C   0  0
   20.2082  -10.9212    0.0000 O   0  0
   20.2081   -8.1190    0.0000 O   0  0
   22.6351  -12.3198    0.0000 O   0  0
   23.8287   -6.0309    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  8 20  1  0
  6 21  1  0
  4 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  1
 26 31  1  6
 28 32  1  6
 29 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
 33 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 45 49  2  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 48 54  1  0
 52 55  1  0
 51 56  1  0
 57 17  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 57 62  1  0
 59 63  1  1
 61 64  1  1
 60 65  1  6
 62 66  1  6
 63 67  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16354

> <Synonyms>
Albireodelphin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Albireodelphin

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)c3[o+]c4cc(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11763

> <Molecular_Formula>
C42H47O25

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
951.241199

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   29.2600  -26.1800    0.0000 C   0  0
   27.9300  -26.6000    0.0000 N   0  0
   29.2600  -24.7100    0.0000 C   0  0
   30.4500  -26.8800    0.0000 N   0  0
   27.0900  -25.4100    0.0000 C   0  0
   27.9300  -24.2900    0.0000 N   0  0
   30.4500  -24.0100    0.0000 C   0  0
   31.7100  -26.1800    0.0000 C   0  0
   31.7100  -24.7100    0.0000 N   0  0
   30.5200  -22.7500    0.0000 O   0  0
   32.9000  -26.8100    0.0000 O   0  0
   27.4400  -22.8900    0.0000 C   0  0
   25.6900  -25.4800    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  5  6  1  0
  8  9  1  0
  6 12  1  0
  5 13  2  0
M  END
> <Source_Id>
C16355
HMDB11107

> <Synonyms>
7-Methyluric acid
7-Methyluric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
7-Methyluric acid

> <Canonical_Smiles>
CN1C(=O)NC2=C1C(=O)NC(=O)N2

> <MMDid>
11764

> <Molecular_Formula>
C6H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.043991

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   29.2167  -26.1560    0.0000 C   0  0
   27.8951  -26.5734    0.0000 N   0  0
   29.2167  -24.6952    0.0000 C   0  0
   30.3993  -26.8516    0.0000 N   0  0
   27.0603  -25.3908    0.0000 C   0  0
   27.8951  -24.2779    0.0000 N   0  0
   30.3993  -23.9996    0.0000 C   0  0
   31.6514  -26.1560    0.0000 C   0  0
   31.6514  -24.6952    0.0000 N   0  0
   30.3988  -22.7475    0.0000 O   0  0
   32.8339  -26.7821    0.0000 O   0  0
   27.4081  -22.8866    0.0000 C   0  0
   25.6691  -25.4604    0.0000 O   0  0
   32.8431  -23.9941    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  5  6  1  0
  8  9  1  0
  6 12  1  0
  5 13  2  0
  9 14  1  0
M  END
> <Source_Id>
C16356
HMDB11103

> <Synonyms>
1,7-Dimethyluric acid
1,7-Dimethyluric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,7-Dimethyluric acid

> <Canonical_Smiles>
CN1C(=O)NC2=C(N(C)C(=O)N2)C1=O

> <MMDid>
11765

> <Molecular_Formula>
C7H8N4O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.059641

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   28.4900  -25.4800    0.0000 C   0  0
   28.4900  -24.0800    0.0000 C   0  0
   29.7500  -26.1800    0.0000 N   0  0
   27.2300  -25.9700    0.0000 N   0  0
   29.7500  -23.3800    0.0000 C   0  0
   27.2300  -23.6600    0.0000 N   0  0
   30.9400  -25.4800    0.0000 C   0  0
   29.7500  -27.6500    0.0000 C   0  0
   26.3900  -24.7800    0.0000 C   0  0
   30.9400  -24.0800    0.0000 N   0  0
   29.7500  -21.9800    0.0000 O   0  0
   32.2000  -26.1800    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  7 12  2  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C16357
HMDB01886

> <Synonyms>
3-Methylxanthine
3-Methylxanthine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylxanthine

> <Canonical_Smiles>
CN1C(=O)NC(=O)c2[nH]cnc12

> <MMDid>
11766

> <Molecular_Formula>
C6H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.049076

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   28.5248  -24.0682    0.0000 C   0  0
   28.5248  -25.4918    0.0000 C   0  0
   29.7267  -23.3623    0.0000 C   0  0
   27.2237  -23.6364    0.0000 N   0  0
   29.7267  -26.1744    0.0000 N   0  0
   27.2237  -25.9236    0.0000 N   0  0
   30.9461  -24.0974    0.0000 N   0  0
   29.7267  -21.9853    0.0000 O   0  0
   26.4069  -24.7917    0.0000 C   0  0
   30.9461  -25.4394    0.0000 C   0  0
   32.1946  -23.4206    0.0000 C   0  0
   32.1946  -26.1394    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  2  0
  6  9  2  0
  7 10  1  0
M  END
> <Source_Id>
C16358
HMDB10738

> <Synonyms>
1-Methylxanthine
1-Methylxanthine

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Methylxanthine

> <Canonical_Smiles>
CN1C(=O)Nc2nc[nH]c2C1=O

> <MMDid>
11767

> <Molecular_Formula>
C6H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.049076

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   28.5015  -24.7376    0.0000 C   0  0
   28.5015  -26.1635    0.0000 C   0  0
   29.7054  -24.0305    0.0000 C   0  0
   27.1983  -24.3051    0.0000 N   0  0
   29.7054  -26.8472    0.0000 N   0  0
   27.1983  -26.5960    0.0000 N   0  0
   30.9267  -24.7668    0.0000 N   0  0
   29.7054  -22.6513    0.0000 O   0  0
   26.3801  -25.4623    0.0000 C   0  0
   30.9267  -26.1110    0.0000 C   0  0
   32.1773  -24.0889    0.0000 C   0  0
   32.1773  -26.8122    0.0000 O   0  0
   24.9900  -25.4691    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  2  0
  6  9  1  0
  7 10  1  0
  9 13  2  0
M  END
> <Source_Id>
C16359
HMDB03099

> <Synonyms>
1-Methyluric acid
1-Methyluric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1-Methyluric acid

> <Canonical_Smiles>
CN1C(=O)NC2=C(NC(=O)N2)C1=O

> <MMDid>
11768

> <Molecular_Formula>
C6H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.043991

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   28.5244  -25.5101    0.0000 C   0  0
   28.5244  -24.0850    0.0000 C   0  0
   29.7275  -26.1935    0.0000 N   0  0
   27.2220  -25.9424    0.0000 N   0  0
   29.7275  -23.3784    0.0000 C   0  0
   27.2220  -23.6529    0.0000 N   0  0
   30.9482  -25.4576    0.0000 C   0  0
   29.7275  -27.6244    0.0000 C   0  0
   26.4042  -24.8093    0.0000 C   0  0
   30.9482  -24.1143    0.0000 N   0  0
   29.7275  -22.0000    0.0000 O   0  0
   26.7840  -22.3213    0.0000 C   0  0
   32.1980  -26.1585    0.0000 O   0  0
   24.9905  -24.7463    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  6  9  1  0
  7 10  1  0
  9 14  2  0
M  END
> <Source_Id>
C16360
HMDB01982

> <Synonyms>
3,7-Dimethyluric acid
3,7-Dimethyluric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3,7-Dimethyluric acid

> <Canonical_Smiles>
CN1C(=O)NC(=O)C2=C1NC(=O)N2C

> <MMDid>
11769

> <Molecular_Formula>
C7H8N4O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.059641

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
   28.5061  -24.0324    0.0000 C   0  0
   28.5061  -25.4579    0.0000 C   0  0
   29.7097  -23.3253    0.0000 C   0  0
   27.2031  -23.6000    0.0000 N   0  0
   29.7097  -26.1416    0.0000 N   0  0
   27.2031  -25.8904    0.0000 N   0  0
   30.9308  -24.0616    0.0000 N   0  0
   29.7097  -21.9464    0.0000 O   0  0
   26.3852  -24.7568    0.0000 C   0  0
   26.7707  -22.2736    0.0000 C   0  0
   30.9308  -25.4054    0.0000 C   0  0
   29.7097  -27.5731    0.0000 C   0  0
   32.1520  -23.3780    0.0000 C   0  0
   32.1811  -26.1066    0.0000 O   0  0
   24.9901  -24.7635    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
 11 14  2  0
  6  9  1  0
  7 11  1  0
  9 15  2  0
M  END
> <Source_Id>
C16361
HMDB02123

> <Synonyms>
1,3,7-Trimethyluric acid
1,3,7-Trimethyluric acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
1,3,7-Trimethyluric acid

> <Canonical_Smiles>
CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O

> <MMDid>
11770

> <Molecular_Formula>
C8H10N4O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.075291

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   40.1100   -9.5900    0.0000 N   0  0
   41.5100   -9.5900    0.0000 C   0  0
   41.9426   -8.2585    0.0000 N   0  0
   40.8100   -7.4356    0.0000 C   0  0
   39.6774   -8.2585    0.0000 C   0  0
   40.8100   -6.0200    0.0000 O   0  0
   42.3329  -10.7226    0.0000 O   0  0
   38.2774   -8.2585    0.0000 N   0  0
   37.5812   -7.0527    0.0000 C   0  0
   37.5799   -9.4666    0.0000 C   0  0
   36.1901   -9.4665    0.0000 O   0  0
   38.2753  -10.6708    0.0000 N   0  0
   37.5922  -11.8537    0.0000 C   0  0
   43.2622   -7.8297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  4  6  2  0
  2  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
M  END
> <Source_Id>
C16362

> <Synonyms>
3,6,8-Trimethylallantoin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6,8-Trimethylallantoin

> <Canonical_Smiles>
CNC(=O)N(C)C1NC(=O)N(C)C1=O

> <MMDid>
11771

> <Molecular_Formula>
C7H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.090941

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   31.0100  -25.9000    0.0000 N   0  0
   29.8900  -25.1300    0.0000 C   0  0
   28.7700  -25.9000    0.0000 N   0  0
   29.8900  -23.6600    0.0000 O   0  0
   27.5100  -25.3400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
M  END
> <Source_Id>
C16363

> <Synonyms>
N-Methylurea
 Methylurea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-Methylurea

> <Canonical_Smiles>
CNC(=O)N

> <MMDid>
11772

> <Molecular_Formula>
C2H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.048013

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
   31.0530  -25.9128    0.0000 N   0  0
   29.9264  -25.1383    0.0000 C   0  0
   28.7998  -25.9128    0.0000 N   0  0
   29.9264  -23.6596    0.0000 O   0  0
   27.5323  -25.3495    0.0000 C   0  0
   32.3437  -25.2974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  1  6  1  0
M  END
> <Source_Id>
C16364

> <Synonyms>
N,N'-Dimethylurea
 1,3-Dimethylurea

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N'-Dimethylurea

> <Canonical_Smiles>
CNC(=O)NC

> <MMDid>
11773

> <Molecular_Formula>
C3H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.063663

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
   28.5435  -24.7937    0.0000 C   0  0
   28.5435  -26.2218    0.0000 C   0  0
   29.7491  -24.0857    0.0000 C   0  0
   29.7491  -26.9062    0.0000 N   0  0
   30.9722  -24.8231    0.0000 N   0  0
   29.7491  -22.7046    0.0000 O   0  0
   30.9722  -26.1692    0.0000 C   0  0
   32.2246  -24.1441    0.0000 C   0  0
   32.2246  -26.8712    0.0000 O   0  0
   27.3352  -24.1019    0.0000 N   0  0
   27.3340  -26.9260    0.0000 N   0  0
   27.3995  -22.6806    0.0000 C   0  0
   26.0920  -21.9724    0.0000 C   0  0
   28.5172  -21.9884    0.0000 O   0  0
   26.1044  -26.2215    0.0000 C   0  0
   24.8863  -26.9301    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  5  7  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  2  0
M  END
> <Source_Id>
C16365
HMDB11105

> <Synonyms>
5-Acetylamino-6-formylamino-3-methyluracil
 AFMU
5-Acetylamino-6-formylamino-3-methyluracil

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Acetylamino-6-formylamino-3-methyluracil

> <Canonical_Smiles>
CN1C(=O)NC(=C(NC(=O)C)C1=O)NC=O

> <MMDid>
11774

> <Molecular_Formula>
C8H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.070206

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   29.2580  -25.1047    0.0000 C   0  0
   29.2580  -26.5265    0.0000 C   0  0
   30.4583  -24.3998    0.0000 C   0  0
   30.4583  -27.2079    0.0000 N   0  0
   31.6760  -25.1340    0.0000 N   0  0
   30.4583  -23.0248    0.0000 O   0  0
   31.6760  -26.4742    0.0000 C   0  0
   32.9229  -24.4580    0.0000 C   0  0
   32.9229  -27.1731    0.0000 O   0  0
   28.0550  -24.4159    0.0000 N   0  0
   28.0538  -27.2276    0.0000 N   0  0
   28.0490  -23.0009    0.0000 C   0  0
   26.8173  -22.2958    0.0000 C   0  0
   29.2318  -22.3117    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  2  0
  5  7  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
C16366
HMDB04400

> <Synonyms>
5-Acetylamino-6-amino-3-methyluracil
 AAMU
5-Acetylamino-6-amino-3-methyluracil

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
5-Acetylamino-6-amino-3-methyluracil

> <Canonical_Smiles>
CN1C(=O)NC(=C(NC(=O)C)C1=O)N

> <MMDid>
11775

> <Molecular_Formula>
C7H10N4O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.075291

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
    9.9932  -17.1909    0.0000 C   0  0
    9.9932  -15.7933    0.0000 C   0  0
    8.8052  -15.0945    0.0000 C   0  0
    7.5474  -15.7933    0.0000 C   0  0
    7.5474  -17.1909    0.0000 C   0  0
    8.8052  -17.8898    0.0000 C   0  0
   11.1113  -17.8898    0.0000 C   0  0
   12.3692  -17.1909    0.0000 C   0  0
   12.3692  -15.7933    0.0000 C   0  0
   11.1113  -15.0945    0.0000 O   0  3
    8.8052  -19.2874    0.0000 O   0  0
    6.3594  -15.0945    0.0000 O   0  0
   13.5572  -15.0945    0.0000 C   0  0
   14.7452  -15.7933    0.0000 C   0  0
   16.0730  -15.0945    0.0000 C   0  0
   16.0730  -13.6969    0.0000 C   0  0
   14.8151  -12.9980    0.0000 C   0  0
   13.5572  -13.6969    0.0000 C   0  0
   17.2609  -12.9980    0.0000 O   0  0
   13.5572  -17.8898    0.0000 O   0  0
   14.7452  -18.5886    0.0000 C   0  0  1  0  0  0
   14.7452  -20.0561    0.0000 C   0  0  1  0  0  0
   15.9332  -20.7549    0.0000 C   0  0  2  0  0  0
   17.1911  -20.0561    0.0000 C   0  0  1  0  0  0
   17.1911  -18.5886    0.0000 C   0  0  2  0  0  0
   15.9332  -17.8898    0.0000 O   0  0
   18.3791  -17.8898    0.0000 C   0  0
   15.9332  -22.1526    0.0000 O   0  0
   13.4873  -20.7549    0.0000 O   0  0
   18.3791  -20.7549    0.0000 O   0  0
   19.5671  -18.5886    0.0000 O   0  0
   20.7550  -17.9596    0.0000 C   0  0
   21.9430  -18.6585    0.0000 C   0  0
   23.2009  -17.9596    0.0000 C   0  0
   24.3889  -18.6585    0.0000 C   0  0
   20.7550  -16.5620    0.0000 O   0  0
   24.3889  -20.0561    0.0000 C   0  0
   25.5769  -20.7549    0.0000 C   0  0
   26.7649  -20.0561    0.0000 C   0  0
   26.7649  -18.6585    0.0000 C   0  0
   25.5769  -17.9596    0.0000 C   0  0
   28.0228  -20.7549    0.0000 O   0  0
   27.9529  -17.9596    0.0000 O   0  0
   14.8151  -11.6004    0.0000 O   0  0
   17.2609  -15.8632    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 40 43  1  0
 17 44  1  0
 15 45  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16367

> <Synonyms>
Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5cc(O)c(O)c(O)c5)[C@@H]1O

> <MMDid>
11776

> <Molecular_Formula>
C30H27O15

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
627.135549

$$$$

  SciTegic01210910592D

 42 46  0  0  1  0            999 V2000
    9.9400  -16.5200    0.0000 C   0  0
    9.9400  -15.1200    0.0000 C   0  0
    8.7500  -14.4200    0.0000 C   0  0
    7.4900  -15.1200    0.0000 C   0  0
    7.4900  -16.5200    0.0000 C   0  0
    8.7500  -17.2200    0.0000 C   0  0
   11.0600  -17.2200    0.0000 C   0  0
   12.3200  -16.5200    0.0000 C   0  0
   12.3200  -15.1200    0.0000 C   0  0
   11.0600  -14.4200    0.0000 O   0  3
    8.7500  -18.6200    0.0000 O   0  0
    6.3000  -14.4200    0.0000 O   0  0
   13.5100  -14.4200    0.0000 C   0  0
   14.7000  -15.1200    0.0000 C   0  0
   16.0300  -14.4200    0.0000 C   0  0
   16.0300  -13.0200    0.0000 C   0  0
   14.7700  -12.3200    0.0000 C   0  0
   13.5100  -13.0200    0.0000 C   0  0
   17.2200  -12.3200    0.0000 O   0  0
   13.5100  -17.2200    0.0000 O   0  0
   14.7000  -17.9200    0.0000 C   0  0  1  0  0  0
   14.7000  -19.3900    0.0000 C   0  0  1  0  0  0
   15.8900  -20.0900    0.0000 C   0  0  2  0  0  0
   17.1500  -19.3900    0.0000 C   0  0  1  0  0  0
   17.1500  -17.9200    0.0000 C   0  0  2  0  0  0
   15.8900  -17.2200    0.0000 O   0  0
   18.3400  -17.2200    0.0000 C   0  0
   15.8900  -21.4900    0.0000 O   0  0
   13.4400  -20.0900    0.0000 O   0  0
   18.3400  -20.0900    0.0000 O   0  0
   19.5300  -17.9200    0.0000 O   0  0
   20.7200  -17.2900    0.0000 C   0  0
   21.9100  -17.9900    0.0000 C   0  0
   23.1700  -17.2900    0.0000 C   0  0
   24.3600  -17.9900    0.0000 C   0  0
   20.7200  -15.8900    0.0000 O   0  0
   24.3600  -19.3900    0.0000 C   0  0
   25.5500  -20.0900    0.0000 C   0  0
   26.7400  -19.3900    0.0000 C   0  0
   26.7400  -17.9900    0.0000 C   0  0
   25.5500  -17.2900    0.0000 C   0  0
   28.0000  -20.0900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16368

> <Synonyms>
Pelargonidin 3-(6-p-coumaroyl)glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-(6-p-coumaroyl)glucoside

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)cc5)[C@H](O)[C@H]1O

> <MMDid>
11777

> <Molecular_Formula>
C30H27O12

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
579.150804

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   10.0100  -16.5200    0.0000 C   0  0
   10.0100  -15.1200    0.0000 C   0  0
    8.8200  -14.4200    0.0000 C   0  0
    7.5600  -15.1200    0.0000 C   0  0
    7.5600  -16.5200    0.0000 C   0  0
    8.8200  -17.2200    0.0000 C   0  0
   11.1300  -17.2200    0.0000 C   0  0
   12.3900  -16.5200    0.0000 C   0  0
   12.3900  -15.1200    0.0000 C   0  0
   11.1300  -14.4200    0.0000 O   0  3
    8.8200  -18.6200    0.0000 O   0  0
    6.3700  -14.4200    0.0000 O   0  0
   13.5800  -14.4200    0.0000 C   0  0
   14.7700  -15.1200    0.0000 C   0  0
   16.1000  -14.4200    0.0000 C   0  0
   16.1000  -13.0200    0.0000 C   0  0
   14.8400  -12.3200    0.0000 C   0  0
   13.5800  -13.0200    0.0000 C   0  0
   17.2900  -12.3200    0.0000 O   0  0
   13.5800  -17.2200    0.0000 O   0  0
   14.7700  -17.9200    0.0000 C   0  0  1  0  0  0
   14.7700  -19.3200    0.0000 C   0  0  1  0  0  0
   15.9600  -20.0200    0.0000 C   0  0  2  0  0  0
   17.2200  -19.3200    0.0000 C   0  0  1  0  0  0
   17.2200  -17.9200    0.0000 C   0  0  2  0  0  0
   15.9600  -17.2200    0.0000 O   0  0
   18.4100  -17.2200    0.0000 C   0  0
   15.9600  -21.4200    0.0000 O   0  0
   13.5100  -20.0200    0.0000 O   0  0
   18.4100  -20.0200    0.0000 O   0  0
   19.5300  -17.9200    0.0000 O   0  0
   20.7200  -17.2900    0.0000 C   0  0
   21.9100  -17.9900    0.0000 C   0  0
   23.1700  -17.2900    0.0000 C   0  0
   24.3600  -17.9900    0.0000 C   0  0
   20.7200  -15.8900    0.0000 O   0  0
   24.3600  -19.3200    0.0000 C   0  0
   25.5500  -20.0200    0.0000 C   0  0
   26.7400  -19.3200    0.0000 C   0  0
   26.7400  -17.9900    0.0000 C   0  0
   25.5500  -17.2900    0.0000 C   0  0
   28.0000  -20.0200    0.0000 O   0  0
   17.2985  -15.1436    0.0000 O   0  0
   27.9553  -17.2949    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 15 43  1  0
 40 44  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16369

> <Synonyms>
Cyanidin 3-(6-p-caffeoyl)glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-(6-p-caffeoyl)glucoside

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@@H]1O

> <MMDid>
11778

> <Molecular_Formula>
C30H27O14

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
611.140634

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   10.0100  -17.2200    0.0000 C   0  0
   10.0100  -15.8200    0.0000 C   0  0
    8.8200  -15.1200    0.0000 C   0  0
    7.5600  -15.8200    0.0000 C   0  0
    7.5600  -17.2200    0.0000 C   0  0
    8.8200  -17.9200    0.0000 C   0  0
   11.1300  -17.9200    0.0000 C   0  0
   12.3900  -17.2200    0.0000 C   0  0
   12.3900  -15.8200    0.0000 C   0  0
   11.1300  -15.1200    0.0000 O   0  3
    8.8200  -19.3200    0.0000 O   0  0
    6.3700  -15.1200    0.0000 O   0  0
   13.5800  -15.1200    0.0000 C   0  0
   14.7700  -15.8200    0.0000 C   0  0
   16.1000  -15.1200    0.0000 C   0  0
   16.1000  -13.7200    0.0000 C   0  0
   14.8400  -13.0200    0.0000 C   0  0
   13.5800  -13.7200    0.0000 C   0  0
   17.2900  -13.0200    0.0000 O   0  0
   13.5800  -17.9200    0.0000 O   0  0
   14.7700  -18.6200    0.0000 C   0  0  1  0  0  0
   14.7700  -20.0900    0.0000 C   0  0  1  0  0  0
   15.9600  -20.7200    0.0000 C   0  0  2  0  0  0
   17.2200  -20.0900    0.0000 C   0  0  1  0  0  0
   17.2200  -18.6200    0.0000 C   0  0  2  0  0  0
   15.9600  -17.9200    0.0000 O   0  0
   18.4100  -17.9200    0.0000 C   0  0
   15.9600  -22.1200    0.0000 O   0  0
   13.5100  -20.7200    0.0000 O   0  0
   18.4100  -20.7200    0.0000 O   0  0
   19.6000  -18.6200    0.0000 O   0  0
   20.7200  -17.9900    0.0000 C   0  0
   21.9100  -18.6900    0.0000 C   0  0
   23.1700  -17.9900    0.0000 C   0  0
   24.3600  -18.6900    0.0000 C   0  0
   20.7200  -16.5900    0.0000 O   0  0
   24.3600  -20.0900    0.0000 C   0  0
   25.5500  -20.7200    0.0000 C   0  0
   26.7400  -20.0900    0.0000 C   0  0
   26.7400  -18.6900    0.0000 C   0  0
   25.5500  -17.9900    0.0000 C   0  0
   28.0000  -20.7200    0.0000 O   0  0
   14.8400  -11.6200    0.0000 O   0  0
   17.2900  -15.8900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 17 43  1  0
 15 44  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16370

> <Synonyms>
Delphinidin 3-(6-p-coumaroyl)glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Delphinidin 3-(6-p-coumaroyl)glucoside

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5cc(O)c(O)c(O)c5)[C@@H]1O

> <MMDid>
11779

> <Molecular_Formula>
C30H27O14

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
611.140634

$$$$

  SciTegic01210910592D

 54 59  0  0  1  0            999 V2000
   17.7800  -14.4900    0.0000 C   0  0
   17.7800  -15.8900    0.0000 C   0  0
   18.9700  -16.5900    0.0000 C   0  0
   20.1600  -15.8900    0.0000 C   0  0
   20.1600  -14.4900    0.0000 C   0  0
   18.9700  -13.7900    0.0000 C   0  0
   21.4200  -16.5900    0.0000 C   0  0
   22.6100  -15.8900    0.0000 C   0  0
   22.6100  -14.4900    0.0000 C   0  0
   21.4200  -13.7900    0.0000 O   0  3
   23.8000  -13.7900    0.0000 C   0  0
   24.9900  -14.4900    0.0000 C   0  0
   26.2500  -13.7200    0.0000 C   0  0
   26.2500  -12.3200    0.0000 C   0  0
   25.0600  -11.6900    0.0000 C   0  0
   23.8000  -12.3900    0.0000 C   0  0
   23.8000  -16.5900    0.0000 O   0  0
   16.5200  -13.7900    0.0000 O   0  0
   18.9700  -17.9900    0.0000 O   0  0
   27.4400  -11.6200    0.0000 O   0  0
   25.0600  -17.2900    0.0000 C   0  0  1  0  0  0
   25.0600  -18.6900    0.0000 C   0  0  1  0  0  0
   26.2500  -19.3900    0.0000 C   0  0  2  0  0  0
   27.4400  -18.6900    0.0000 C   0  0  1  0  0  0
   27.4400  -17.2900    0.0000 C   0  0  2  0  0  0
   26.2500  -16.5900    0.0000 O   0  0
   28.6300  -16.5900    0.0000 C   0  0
   26.2500  -20.7900    0.0000 O   0  0
   28.7000  -19.3900    0.0000 O   0  0
   23.8700  -19.3900    0.0000 O   0  0
   29.8900  -17.2900    0.0000 O   0  0
   17.7800  -18.6900    0.0000 C   0  0  2  0  0  0
   16.5200  -17.9900    0.0000 O   0  0
   15.3300  -18.6900    0.0000 C   0  0  1  0  0  0
   15.3300  -20.0900    0.0000 C   0  0  2  0  0  0
   16.5200  -20.7900    0.0000 C   0  0  1  0  0  0
   17.7800  -20.0900    0.0000 C   0  0  1  0  0  0
   16.5200  -22.1900    0.0000 O   0  0
   14.0700  -17.9900    0.0000 C   0  0
   12.8800  -18.6900    0.0000 O   0  0
   14.0700  -20.7900    0.0000 O   0  0
   18.9700  -20.7900    0.0000 O   0  0
   11.6900  -17.9900    0.0000 C   0  0
   10.5000  -18.6900    0.0000 C   0  0
    9.3100  -17.9900    0.0000 C   0  0
    8.0500  -18.6900    0.0000 C   0  0
   11.6900  -16.5900    0.0000 O   0  0
    6.8600  -17.9900    0.0000 C   0  0
    5.6700  -18.6900    0.0000 C   0  0
    5.6700  -20.0900    0.0000 C   0  0
    6.8600  -20.7900    0.0000 C   0  0
    8.0500  -20.0900    0.0000 C   0  0
    4.4100  -20.7900    0.0000 O   0  0
    4.4547  -17.9949    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 49 54  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16371

> <Synonyms>
Pelargonidin 3-glucoside 5-caffeoylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pelargonidin 3-glucoside 5-caffeoylglucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11780

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
757.198544

$$$$

  SciTegic01210910592D

 55 60  0  0  1  0            999 V2000
   17.7800  -14.4900    0.0000 C   0  0
   17.7800  -15.8900    0.0000 C   0  0
   18.9700  -16.5900    0.0000 C   0  0
   20.1600  -15.8900    0.0000 C   0  0
   20.1600  -14.4900    0.0000 C   0  0
   18.9700  -13.7900    0.0000 C   0  0
   21.4200  -16.5900    0.0000 C   0  0
   22.6100  -15.8900    0.0000 C   0  0
   22.6100  -14.4900    0.0000 C   0  0
   21.4200  -13.7900    0.0000 O   0  3
   23.8000  -13.7900    0.0000 C   0  0
   24.9900  -14.4900    0.0000 C   0  0
   26.2500  -13.7200    0.0000 C   0  0
   26.2500  -12.3200    0.0000 C   0  0
   25.0600  -11.6900    0.0000 C   0  0
   23.8000  -12.3900    0.0000 C   0  0
   23.8000  -16.5900    0.0000 O   0  0
   16.5200  -13.7900    0.0000 O   0  0
   18.9700  -17.9900    0.0000 O   0  0
   27.4400  -11.6200    0.0000 O   0  0
   25.0600  -17.2900    0.0000 C   0  0  1  0  0  0
   25.0600  -18.6900    0.0000 C   0  0  1  0  0  0
   26.2500  -19.3900    0.0000 C   0  0  2  0  0  0
   27.4400  -18.6900    0.0000 C   0  0  1  0  0  0
   27.4400  -17.2900    0.0000 C   0  0  2  0  0  0
   26.2500  -16.5900    0.0000 O   0  0
   28.6300  -16.5900    0.0000 C   0  0
   26.2500  -20.7900    0.0000 O   0  0
   28.7000  -19.3900    0.0000 O   0  0
   23.8700  -19.3900    0.0000 O   0  0
   29.8900  -17.2900    0.0000 O   0  0
   17.7800  -18.6900    0.0000 C   0  0  2  0  0  0
   16.5200  -17.9900    0.0000 O   0  0
   15.3300  -18.6900    0.0000 C   0  0  1  0  0  0
   15.3300  -20.0900    0.0000 C   0  0  2  0  0  0
   16.5200  -20.7900    0.0000 C   0  0  1  0  0  0
   17.7800  -20.0900    0.0000 C   0  0  1  0  0  0
   16.5200  -22.1900    0.0000 O   0  0
   14.0700  -17.9900    0.0000 C   0  0
   12.8800  -18.6900    0.0000 O   0  0
   14.0700  -20.7900    0.0000 O   0  0
   18.9700  -20.7900    0.0000 O   0  0
   11.6900  -17.9900    0.0000 C   0  0
   10.5000  -18.6900    0.0000 C   0  0
    9.3100  -17.9900    0.0000 C   0  0
    8.0500  -18.6900    0.0000 C   0  0
   11.6900  -16.5900    0.0000 O   0  0
    6.8600  -17.9900    0.0000 C   0  0
    5.6700  -18.6900    0.0000 C   0  0
    5.6700  -20.0900    0.0000 C   0  0
    6.8600  -20.7900    0.0000 C   0  0
    8.0500  -20.0900    0.0000 C   0  0
    4.4100  -20.7900    0.0000 O   0  0
   27.4400  -14.4200    0.0000 O   0  0
    4.4800  -17.9900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 13 54  1  0
 49 55  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16372

> <Synonyms>
Cyanidin 3-glucoside 5-caffeoylglucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin 3-glucoside 5-caffeoylglucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11781

> <Molecular_Formula>
C36H37O19

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
773.193459

$$$$

  SciTegic01210910592D

 50 54  0  0  1  0            999 V2000
    7.5600  -16.5900    0.0000 C   0  0
    7.5600  -17.9900    0.0000 C   0  0
    8.7500  -18.6900    0.0000 C   0  0
    9.9400  -17.9900    0.0000 C   0  0
    9.9400  -16.5900    0.0000 C   0  0
    8.7500  -15.8900    0.0000 C   0  0
   11.2000  -18.6900    0.0000 C   0  0
   12.3900  -17.9900    0.0000 C   0  0
   12.3900  -16.5900    0.0000 C   0  0
   11.2000  -15.8900    0.0000 O   0  3
   13.5800  -15.8900    0.0000 C   0  0
   14.7700  -16.5900    0.0000 C   0  0
   16.0300  -15.8200    0.0000 C   0  0
   16.0300  -14.4200    0.0000 C   0  0
   14.8400  -13.7900    0.0000 C   0  0
   13.5800  -14.4900    0.0000 C   0  0
   13.5800  -18.6900    0.0000 O   0  0
    6.3000  -15.8900    0.0000 O   0  0
    8.7500  -20.0900    0.0000 O   0  0
   17.2200  -13.7200    0.0000 O   0  0
   14.8400  -19.3900    0.0000 C   0  0  1  0  0  0
   14.8400  -20.7900    0.0000 C   0  0  1  0  0  0
   16.0300  -21.4900    0.0000 C   0  0  2  0  0  0
   17.2200  -20.7900    0.0000 C   0  0  1  0  0  0
   17.2200  -19.3900    0.0000 C   0  0  2  0  0  0
   16.0300  -18.6900    0.0000 O   0  0
   18.4100  -18.6900    0.0000 C   0  0
   16.0300  -22.8900    0.0000 O   0  0
   18.4800  -21.4900    0.0000 O   0  0
   13.6500  -21.4900    0.0000 O   0  0
   19.6700  -19.3900    0.0000 O   0  0
   20.8824  -18.6900    0.0000 C   0  0
   22.0949  -19.3900    0.0000 C   0  0
   23.3073  -18.6900    0.0000 C   0  0
   24.5197  -19.3900    0.0000 O   0  0
   20.8824  -17.2902    0.0000 O   0  0
   23.3073  -17.2900    0.0000 O   0  0
   13.6500  -22.8900    0.0000 C   0  0  1  0  0  0
   12.4376  -23.5900    0.0000 C   0  0  1  0  0  0
   12.4376  -24.9900    0.0000 C   0  0  2  0  0  0
   13.6500  -25.6900    0.0000 C   0  0  1  0  0  0
   14.8624  -24.9900    0.0000 C   0  0  2  0  0  0
   14.8624  -23.5900    0.0000 O   0  0
   16.0579  -25.6804    0.0000 C   0  0
   17.2453  -24.9949    0.0000 O   0  0
   16.0580  -27.0897    0.0000 O   0  0
   13.6500  -27.0900    0.0000 O   0  0
   11.2421  -25.6804    0.0000 O   0  0
   11.2421  -22.8996    0.0000 O   0  0
   17.2511  -16.5048    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
 34 37  2  0
 38 30  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 43  1  0
 42 44  1  6
 44 45  1  0
 44 46  2  0
 41 47  1  1
 40 48  1  6
 39 49  1  1
 13 50  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C16373

> <Synonyms>
Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
11782

> <Molecular_Formula>
C30H31O20

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
711.141424

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   19.8656  -20.9865    0.0000 N   0  0
   19.3060  -23.2951    0.0000 C   0  0  2  0  0  0
   17.6970  -20.9865    0.0000 C   0  0
   19.8656  -19.7273    0.0000 C   0  0
   18.3266  -22.5256    0.0000 O   0  0
   18.9562  -24.4843    0.0000 C   0  0  1  0  0  0
   17.6970  -19.7273    0.0000 C   0  0
   16.5078  -21.6861    0.0000 N   0  0
   18.7463  -19.0978    0.0000 N   0  0
   17.2773  -23.2951    0.0000 C   0  0  1  0  0  0
   17.6970  -24.4843    0.0000 C   0  0  1  0  0  0
   19.7257  -25.4637    0.0000 O   0  0
   16.5078  -19.0978    0.0000 C   0  0
   15.3885  -20.9865    0.0000 C   0  0
   16.0181  -22.8753    0.0000 C   0  0
   16.9974  -25.3937    0.0000 O   0  0
   15.3885  -19.7273    0.0000 N   0  0
   16.5078  -17.8386    0.0000 N   0  0
   14.2692  -23.7148    0.0000 O   0  0
   15.5983  -25.3238    0.0000 P   0  0
   12.2405  -23.7148    0.0000 P   0  0
   15.7382  -24.2045    0.0000 O   0  0
   14.3391  -25.3937    0.0000 O   0  0
   15.5983  -26.6529    0.0000 O   0  0
   12.2405  -26.4430    0.0000 O   0  0
   12.2405  -22.4556    0.0000 O   0  0
   10.9813  -23.7148    0.0000 O   0  0
   12.2405  -29.1013    0.0000 P   0  0
   13.5696  -29.0314    0.0000 O   0  0
   12.2405  -30.5704    0.0000 O   0  0
   10.9813  -29.0314    0.0000 O   0  0
   14.6889  -28.4018    0.0000 C   0  0
   15.8082  -29.0314    0.0000 C   0  0
   16.9275  -28.4018    0.0000 C   0  0
   15.8082  -30.2206    0.0000 C   0  0
   15.8082  -27.7022    0.0000 C   0  0
   18.0468  -29.0314    0.0000 C   0  0
   16.9275  -27.1426    0.0000 O   0  0
   19.0961  -28.4018    0.0000 N   0  0
   18.0468  -30.2906    0.0000 O   0  0
   20.2154  -29.0314    0.0000 C   0  0
   21.4046  -28.4018    0.0000 C   0  0
   22.5239  -29.0314    0.0000 C   0  0
   23.6432  -28.4018    0.0000 N   0  0
   22.5239  -30.2906    0.0000 O   0  0
   24.6925  -29.0314    0.0000 C   0  0
   25.8118  -28.4018    0.0000 C   0  0
   26.9311  -29.0314    0.0000 S   0  0
   28.0504  -28.3318    0.0000 C   0  0
   28.0504  -27.0726    0.0000 O   0  0
   29.2396  -29.0314    0.0000 C   0  0
   30.4288  -28.3318    0.0000 C   0  0
   31.6880  -29.0314    0.0000 C   0  0
   32.8773  -28.3318    0.0000 C   0  0
   34.0665  -29.0314    0.0000 C   0  0
   35.4656  -29.0314    0.0000 C   0  0
   36.6548  -28.3318    0.0000 C   0  0
   37.9140  -29.0314    0.0000 C   0  0
   39.3131  -29.0314    0.0000 C   0  0
   40.5024  -28.3318    0.0000 C   0  0
   41.7616  -29.0314    0.0000 C   0  0
   43.1607  -29.0314    0.0000 C   0  0
   44.4199  -28.3318    0.0000 C   0  0
   45.6091  -29.0314    0.0000 C   0  0
   47.0082  -29.0314    0.0000 C   0  0
   48.1974  -28.3318    0.0000 C   0  0
   49.4566  -29.0314    0.0000 C   0  0
   50.8557  -29.0314    0.0000 C   0  0
   52.1149  -28.3318    0.0000 C   0  0
   53.3042  -29.0314    0.0000 C   0  0
   54.7033  -29.0314    0.0000 C   0  0
   55.9625  -28.3318    0.0000 C   0  0
   57.1517  -29.0314    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source_Id>
C16374

> <Synonyms>
(2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl- CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11783

> <Molecular_Formula>
C45H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1103.36053

$$$$

  SciTegic01210910592D

 74 76  0  0  1  0            999 V2000
   19.8656  -20.9865    0.0000 N   0  0
   19.3060  -23.2951    0.0000 C   0  0  2  0  0  0
   17.6970  -20.9865    0.0000 C   0  0
   19.8656  -19.7273    0.0000 C   0  0
   18.3266  -22.5256    0.0000 O   0  0
   18.9562  -24.4843    0.0000 C   0  0  1  0  0  0
   17.6970  -19.7273    0.0000 C   0  0
   16.5078  -21.6861    0.0000 N   0  0
   18.7463  -19.0978    0.0000 N   0  0
   17.2773  -23.2951    0.0000 C   0  0  1  0  0  0
   17.6970  -24.4843    0.0000 C   0  0  1  0  0  0
   19.7257  -25.4637    0.0000 O   0  0
   16.5078  -19.0978    0.0000 C   0  0
   15.3885  -20.9865    0.0000 C   0  0
   16.0181  -22.8753    0.0000 C   0  0
   16.9974  -25.3937    0.0000 O   0  0
   15.3885  -19.7273    0.0000 N   0  0
   16.5078  -17.8386    0.0000 N   0  0
   14.2692  -23.7148    0.0000 O   0  0
   15.5983  -25.3238    0.0000 P   0  0
   12.2405  -23.7148    0.0000 P   0  0
   15.7382  -24.2045    0.0000 O   0  0
   14.3391  -25.3937    0.0000 O   0  0
   15.5983  -26.6529    0.0000 O   0  0
   12.2405  -26.4430    0.0000 O   0  0
   12.2405  -22.4556    0.0000 O   0  0
   10.9813  -23.7148    0.0000 O   0  0
   12.2405  -29.1013    0.0000 P   0  0
   13.5696  -29.0314    0.0000 O   0  0
   12.2405  -30.5704    0.0000 O   0  0
   10.9813  -29.0314    0.0000 O   0  0
   14.6889  -28.4018    0.0000 C   0  0
   15.8082  -29.0314    0.0000 C   0  0
   16.9275  -28.4018    0.0000 C   0  0
   15.8082  -30.2206    0.0000 C   0  0
   15.8082  -27.7022    0.0000 C   0  0
   18.0468  -29.0314    0.0000 C   0  0
   16.9275  -27.1426    0.0000 O   0  0
   19.0961  -28.4018    0.0000 N   0  0
   18.0468  -30.2906    0.0000 O   0  0
   20.2154  -29.0314    0.0000 C   0  0
   21.4046  -28.4018    0.0000 C   0  0
   22.5239  -29.0314    0.0000 C   0  0
   23.6432  -28.4018    0.0000 N   0  0
   22.5239  -30.2906    0.0000 O   0  0
   24.6925  -29.0314    0.0000 C   0  0
   25.8118  -28.4018    0.0000 C   0  0
   26.9311  -29.0314    0.0000 S   0  0
   28.0504  -28.3318    0.0000 C   0  0
   28.0504  -27.0726    0.0000 O   0  0
   29.2396  -29.0314    0.0000 C   0  0
   30.4288  -28.3318    0.0000 C   0  0
   31.6880  -29.0314    0.0000 C   0  0
   32.8773  -28.3318    0.0000 C   0  0
   34.0665  -29.0314    0.0000 C   0  0
   35.4656  -29.0314    0.0000 C   0  0
   36.6548  -28.3318    0.0000 C   0  0
   37.9140  -29.0314    0.0000 C   0  0
   39.3131  -29.0314    0.0000 C   0  0
   40.5024  -28.3318    0.0000 C   0  0
   41.7616  -29.0314    0.0000 C   0  0
   43.1607  -29.0314    0.0000 C   0  0
   44.4199  -28.3318    0.0000 C   0  0
   45.6091  -29.0314    0.0000 C   0  0
   47.0082  -29.0314    0.0000 C   0  0
   48.1974  -28.3318    0.0000 C   0  0
   49.4566  -29.0314    0.0000 C   0  0
   50.8557  -29.0314    0.0000 C   0  0
   52.1149  -28.3318    0.0000 C   0  0
   53.3042  -29.0314    0.0000 C   0  0
   54.7033  -29.0314    0.0000 C   0  0
   55.9625  -28.3318    0.0000 C   0  0
   57.1517  -29.0314    0.0000 C   0  0
   30.4121  -26.9505    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 52 74  1  0
M  END
> <Source_Id>
C16375

> <Synonyms>
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21- enoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11784

> <Molecular_Formula>
C45H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1121.371095

$$$$

  SciTegic01210910592D

 74 76  0  0  1  0            999 V2000
   19.8656  -20.9865    0.0000 N   0  0
   19.3060  -23.2951    0.0000 C   0  0  2  0  0  0
   17.6970  -20.9865    0.0000 C   0  0
   19.8656  -19.7273    0.0000 C   0  0
   18.3266  -22.5256    0.0000 O   0  0
   18.9562  -24.4843    0.0000 C   0  0  1  0  0  0
   17.6970  -19.7273    0.0000 C   0  0
   16.5078  -21.6861    0.0000 N   0  0
   18.7463  -19.0978    0.0000 N   0  0
   17.2773  -23.2951    0.0000 C   0  0  1  0  0  0
   17.6970  -24.4843    0.0000 C   0  0  1  0  0  0
   19.7257  -25.4637    0.0000 O   0  0
   16.5078  -19.0978    0.0000 C   0  0
   15.3885  -20.9865    0.0000 C   0  0
   16.0181  -22.8753    0.0000 C   0  0
   16.9974  -25.3937    0.0000 O   0  0
   15.3885  -19.7273    0.0000 N   0  0
   16.5078  -17.8386    0.0000 N   0  0
   14.2692  -23.7148    0.0000 O   0  0
   15.5983  -25.3238    0.0000 P   0  0
   12.2405  -23.7148    0.0000 P   0  0
   15.7382  -24.2045    0.0000 O   0  0
   14.3391  -25.3937    0.0000 O   0  0
   15.5983  -26.6529    0.0000 O   0  0
   12.2405  -26.4430    0.0000 O   0  0
   12.2405  -22.4556    0.0000 O   0  0
   10.9813  -23.7148    0.0000 O   0  0
   12.2405  -29.1013    0.0000 P   0  0
   13.5696  -29.0314    0.0000 O   0  0
   12.2405  -30.5704    0.0000 O   0  0
   10.9813  -29.0314    0.0000 O   0  0
   14.6889  -28.4018    0.0000 C   0  0
   15.8082  -29.0314    0.0000 C   0  0
   16.9275  -28.4018    0.0000 C   0  0
   15.8082  -30.2206    0.0000 C   0  0
   15.8082  -27.7022    0.0000 C   0  0
   18.0468  -29.0314    0.0000 C   0  0
   16.9275  -27.1426    0.0000 O   0  0
   19.0961  -28.4018    0.0000 N   0  0
   18.0468  -30.2906    0.0000 O   0  0
   20.2154  -29.0314    0.0000 C   0  0
   21.4046  -28.4018    0.0000 C   0  0
   22.5239  -29.0314    0.0000 C   0  0
   23.6432  -28.4018    0.0000 N   0  0
   22.5239  -30.2906    0.0000 O   0  0
   24.6925  -29.0314    0.0000 C   0  0
   25.8118  -28.4018    0.0000 C   0  0
   26.9311  -29.0314    0.0000 S   0  0
   28.0504  -28.3318    0.0000 C   0  0
   28.0504  -27.0726    0.0000 O   0  0
   29.2396  -29.0314    0.0000 C   0  0
   30.4288  -28.3318    0.0000 C   0  0
   31.6880  -29.0314    0.0000 C   0  0
   32.8773  -28.3318    0.0000 C   0  0
   34.0665  -29.0314    0.0000 C   0  0
   35.4656  -29.0314    0.0000 C   0  0
   36.6548  -28.3318    0.0000 C   0  0
   37.9140  -29.0314    0.0000 C   0  0
   39.3131  -29.0314    0.0000 C   0  0
   40.5024  -28.3318    0.0000 C   0  0
   41.7616  -29.0314    0.0000 C   0  0
   43.1607  -29.0314    0.0000 C   0  0
   44.4199  -28.3318    0.0000 C   0  0
   45.6091  -29.0314    0.0000 C   0  0
   47.0082  -29.0314    0.0000 C   0  0
   48.1974  -28.3318    0.0000 C   0  0
   49.4566  -29.0314    0.0000 C   0  0
   50.8557  -29.0314    0.0000 C   0  0
   52.1149  -28.3318    0.0000 C   0  0
   53.3042  -29.0314    0.0000 C   0  0
   54.7033  -29.0314    0.0000 C   0  0
   55.9625  -28.3318    0.0000 C   0  0
   57.1517  -29.0314    0.0000 C   0  0
   30.4121  -26.9505    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 52 74  2  0
M  END
> <Source_Id>
C16376

> <Synonyms>
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11785

> <Molecular_Formula>
C45H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1119.355445

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   19.9488  -20.9987    0.0000 N   0  0
   19.3888  -23.3085    0.0000 C   0  0  2  0  0  0
   17.7789  -20.9987    0.0000 C   0  0
   19.9488  -19.7388    0.0000 C   0  0
   18.4089  -22.5386    0.0000 O   0  0
   19.0388  -24.4985    0.0000 C   0  0  1  0  0  0
   17.7789  -19.7388    0.0000 C   0  0
   16.5890  -21.6986    0.0000 N   0  0
   18.8288  -19.1088    0.0000 N   0  0
   17.3589  -23.3085    0.0000 C   0  0  1  0  0  0
   17.7789  -24.4985    0.0000 C   0  0  1  0  0  0
   19.8088  -25.4784    0.0000 O   0  0
   16.5890  -19.1088    0.0000 C   0  0
   15.4690  -20.9987    0.0000 C   0  0
   16.0990  -22.8886    0.0000 C   0  0
   17.0789  -25.4084    0.0000 O   0  0
   15.4690  -19.7388    0.0000 N   0  0
   16.5890  -17.8489    0.0000 N   0  0
   14.3491  -23.7285    0.0000 O   0  0
   15.6790  -25.3384    0.0000 P   0  0
   12.3192  -23.7285    0.0000 P   0  0
   15.8190  -24.2185    0.0000 O   0  0
   14.4191  -25.4084    0.0000 O   0  0
   15.6790  -26.6683    0.0000 O   0  0
   12.3192  -26.4583    0.0000 O   0  0
   12.3192  -22.4686    0.0000 O   0  0
   11.0593  -23.7285    0.0000 O   0  0
   12.3192  -29.1182    0.0000 P   0  0
   13.6492  -29.0482    0.0000 O   0  0
   12.3192  -30.5881    0.0000 O   0  0
   11.0593  -29.0482    0.0000 O   0  0
   14.7691  -28.4182    0.0000 C   0  0
   15.8890  -29.0482    0.0000 C   0  0
   17.0089  -28.4182    0.0000 C   0  0
   15.8890  -30.2381    0.0000 C   0  0
   15.8890  -27.7183    0.0000 C   0  0
   18.1289  -29.0482    0.0000 C   0  0
   17.0089  -27.1583    0.0000 O   0  0
   19.1788  -28.4182    0.0000 N   0  0
   18.1289  -30.3081    0.0000 O   0  0
   20.2987  -29.0482    0.0000 C   0  0
   21.4887  -28.4182    0.0000 C   0  0
   22.6086  -29.0482    0.0000 C   0  0
   23.7285  -28.4182    0.0000 N   0  0
   22.6086  -30.3081    0.0000 O   0  0
   24.7785  -29.0482    0.0000 C   0  0
   25.8984  -28.4182    0.0000 C   0  0
   27.0183  -29.0482    0.0000 S   0  0
   28.1382  -28.3482    0.0000 C   0  0
   28.1382  -27.0883    0.0000 O   0  0
   29.3282  -29.0482    0.0000 C   0  0
   30.5181  -28.3482    0.0000 C   0  0
   31.7780  -29.0482    0.0000 C   0  0
   32.9679  -28.3482    0.0000 C   0  0
   34.1579  -29.0482    0.0000 C   0  0
   35.5578  -29.0482    0.0000 C   0  0
   36.7477  -28.3482    0.0000 C   0  0
   38.0076  -29.0482    0.0000 C   0  0
   39.4075  -29.0482    0.0000 C   0  0
   40.5975  -28.3482    0.0000 C   0  0
   41.8574  -29.0482    0.0000 C   0  0
   43.2573  -29.0482    0.0000 C   0  0
   44.5172  -28.3482    0.0000 C   0  0
   45.7071  -29.0482    0.0000 C   0  0
   47.1071  -29.0482    0.0000 C   0  0
   48.2970  -28.3482    0.0000 C   0  0
   49.5569  -29.0482    0.0000 C   0  0
   50.9568  -29.0482    0.0000 C   0  0
   52.1467  -28.3482    0.0000 C   0  0
   53.3367  -29.0482    0.0000 C   0  0
   54.5966  -28.3482    0.0000 C   0  0
   55.7865  -29.0482    0.0000 C   0  0
   57.0045  -28.3581    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source_Id>
C16387

> <Synonyms>
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11786

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210910592D

 74 76  0  0  1  0            999 V2000
   19.9488  -20.9987    0.0000 N   0  0
   19.3888  -23.3085    0.0000 C   0  0  2  0  0  0
   17.7789  -20.9987    0.0000 C   0  0
   19.9488  -19.7388    0.0000 C   0  0
   18.4089  -22.5386    0.0000 O   0  0
   19.0388  -24.4985    0.0000 C   0  0  1  0  0  0
   17.7789  -19.7388    0.0000 C   0  0
   16.5890  -21.6986    0.0000 N   0  0
   18.8288  -19.1088    0.0000 N   0  0
   17.3589  -23.3085    0.0000 C   0  0  1  0  0  0
   17.7789  -24.4985    0.0000 C   0  0  1  0  0  0
   19.8088  -25.4784    0.0000 O   0  0
   16.5890  -19.1088    0.0000 C   0  0
   15.4690  -20.9987    0.0000 C   0  0
   16.0990  -22.8886    0.0000 C   0  0
   17.0789  -25.4084    0.0000 O   0  0
   15.4690  -19.7388    0.0000 N   0  0
   16.5890  -17.8489    0.0000 N   0  0
   14.3491  -23.7285    0.0000 O   0  0
   15.6790  -25.3384    0.0000 P   0  0
   12.3192  -23.7285    0.0000 P   0  0
   15.8190  -24.2185    0.0000 O   0  0
   14.4191  -25.4084    0.0000 O   0  0
   15.6790  -26.6683    0.0000 O   0  0
   12.3192  -26.4583    0.0000 O   0  0
   12.3192  -22.4686    0.0000 O   0  0
   11.0593  -23.7285    0.0000 O   0  0
   12.3192  -29.1182    0.0000 P   0  0
   13.6492  -29.0482    0.0000 O   0  0
   12.3192  -30.5881    0.0000 O   0  0
   11.0593  -29.0482    0.0000 O   0  0
   14.7691  -28.4182    0.0000 C   0  0
   15.8890  -29.0482    0.0000 C   0  0
   17.0089  -28.4182    0.0000 C   0  0
   15.8890  -30.2381    0.0000 C   0  0
   15.8890  -27.7183    0.0000 C   0  0
   18.1289  -29.0482    0.0000 C   0  0
   17.0089  -27.1583    0.0000 O   0  0
   19.1788  -28.4182    0.0000 N   0  0
   18.1289  -30.3081    0.0000 O   0  0
   20.2987  -29.0482    0.0000 C   0  0
   21.4887  -28.4182    0.0000 C   0  0
   22.6086  -29.0482    0.0000 C   0  0
   23.7285  -28.4182    0.0000 N   0  0
   22.6086  -30.3081    0.0000 O   0  0
   24.7785  -29.0482    0.0000 C   0  0
   25.8984  -28.4182    0.0000 C   0  0
   27.0183  -29.0482    0.0000 S   0  0
   28.1382  -28.3482    0.0000 C   0  0
   28.1382  -27.0883    0.0000 O   0  0
   29.3282  -29.0482    0.0000 C   0  0
   30.5181  -28.3482    0.0000 C   0  0
   31.7780  -29.0482    0.0000 C   0  0
   32.9679  -28.3482    0.0000 C   0  0
   34.1579  -29.0482    0.0000 C   0  0
   35.5578  -29.0482    0.0000 C   0  0
   36.7477  -28.3482    0.0000 C   0  0
   38.0076  -29.0482    0.0000 C   0  0
   39.4075  -29.0482    0.0000 C   0  0
   40.5975  -28.3482    0.0000 C   0  0
   41.8574  -29.0482    0.0000 C   0  0
   43.2573  -29.0482    0.0000 C   0  0
   44.5172  -28.3482    0.0000 C   0  0
   45.7071  -29.0482    0.0000 C   0  0
   47.1071  -29.0482    0.0000 C   0  0
   48.2970  -28.3482    0.0000 C   0  0
   49.5569  -29.0482    0.0000 C   0  0
   50.9568  -29.0482    0.0000 C   0  0
   52.1467  -28.3482    0.0000 C   0  0
   53.3367  -29.0482    0.0000 C   0  0
   54.5966  -28.3482    0.0000 C   0  0
   55.7865  -29.0482    0.0000 C   0  0
   57.0045  -28.3581    0.0000 C   0  0
   30.5009  -26.9501    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 52 74  1  0
M  END
> <Source_Id>
C16388

> <Synonyms>
(6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11787

> <Molecular_Formula>
C45H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1123.386745

$$$$

  SciTegic01210910592D

 74 76  0  0  1  0            999 V2000
   19.9488  -20.9987    0.0000 N   0  0
   19.3888  -23.3085    0.0000 C   0  0  2  0  0  0
   17.7789  -20.9987    0.0000 C   0  0
   19.9488  -19.7388    0.0000 C   0  0
   18.4089  -22.5386    0.0000 O   0  0
   19.0388  -24.4985    0.0000 C   0  0  1  0  0  0
   17.7789  -19.7388    0.0000 C   0  0
   16.5890  -21.6986    0.0000 N   0  0
   18.8288  -19.1088    0.0000 N   0  0
   17.3589  -23.3085    0.0000 C   0  0  1  0  0  0
   17.7789  -24.4985    0.0000 C   0  0  1  0  0  0
   19.8088  -25.4784    0.0000 O   0  0
   16.5890  -19.1088    0.0000 C   0  0
   15.4690  -20.9987    0.0000 C   0  0
   16.0990  -22.8886    0.0000 C   0  0
   17.0789  -25.4084    0.0000 O   0  0
   15.4690  -19.7388    0.0000 N   0  0
   16.5890  -17.8489    0.0000 N   0  0
   14.3491  -23.7285    0.0000 O   0  0
   15.6790  -25.3384    0.0000 P   0  0
   12.3192  -23.7285    0.0000 P   0  0
   15.8190  -24.2185    0.0000 O   0  0
   14.4191  -25.4084    0.0000 O   0  0
   15.6790  -26.6683    0.0000 O   0  0
   12.3192  -26.4583    0.0000 O   0  0
   12.3192  -22.4686    0.0000 O   0  0
   11.0593  -23.7285    0.0000 O   0  0
   12.3192  -29.1182    0.0000 P   0  0
   13.6492  -29.0482    0.0000 O   0  0
   12.3192  -30.5881    0.0000 O   0  0
   11.0593  -29.0482    0.0000 O   0  0
   14.7691  -28.4182    0.0000 C   0  0
   15.8890  -29.0482    0.0000 C   0  0
   17.0089  -28.4182    0.0000 C   0  0
   15.8890  -30.2381    0.0000 C   0  0
   15.8890  -27.7183    0.0000 C   0  0
   18.1289  -29.0482    0.0000 C   0  0
   17.0089  -27.1583    0.0000 O   0  0
   19.1788  -28.4182    0.0000 N   0  0
   18.1289  -30.3081    0.0000 O   0  0
   20.2987  -29.0482    0.0000 C   0  0
   21.4887  -28.4182    0.0000 C   0  0
   22.6086  -29.0482    0.0000 C   0  0
   23.7285  -28.4182    0.0000 N   0  0
   22.6086  -30.3081    0.0000 O   0  0
   24.7785  -29.0482    0.0000 C   0  0
   25.8984  -28.4182    0.0000 C   0  0
   27.0183  -29.0482    0.0000 S   0  0
   28.1382  -28.3482    0.0000 C   0  0
   28.1382  -27.0883    0.0000 O   0  0
   29.3282  -29.0482    0.0000 C   0  0
   30.5181  -28.3482    0.0000 C   0  0
   31.7780  -29.0482    0.0000 C   0  0
   32.9679  -28.3482    0.0000 C   0  0
   34.1579  -29.0482    0.0000 C   0  0
   35.5578  -29.0482    0.0000 C   0  0
   36.7477  -28.3482    0.0000 C   0  0
   38.0076  -29.0482    0.0000 C   0  0
   39.4075  -29.0482    0.0000 C   0  0
   40.5975  -28.3482    0.0000 C   0  0
   41.8574  -29.0482    0.0000 C   0  0
   43.2573  -29.0482    0.0000 C   0  0
   44.5172  -28.3482    0.0000 C   0  0
   45.7071  -29.0482    0.0000 C   0  0
   47.1071  -29.0482    0.0000 C   0  0
   48.2970  -28.3482    0.0000 C   0  0
   49.5569  -29.0482    0.0000 C   0  0
   50.9568  -29.0482    0.0000 C   0  0
   52.1467  -28.3482    0.0000 C   0  0
   53.3367  -29.0482    0.0000 C   0  0
   54.5966  -28.3482    0.0000 C   0  0
   55.7865  -29.0482    0.0000 C   0  0
   57.0045  -28.3581    0.0000 C   0  0
   30.5009  -26.9501    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 52 74  2  0
M  END
> <Source_Id>
C16389

> <Synonyms>
(6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11788

> <Molecular_Formula>
C45H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1121.371095

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   35.4291  -22.2306    0.0000 C   0  0
   35.4291  -23.6283    0.0000 C   0  0
   37.8499  -23.6283    0.0000 C   0  0
   37.8499  -22.2306    0.0000 C   0  0
   36.6395  -21.5318    0.0000 C   0  0
   34.2188  -24.3271    0.0000 O   0  0
   39.0789  -21.5208    0.0000 C   0  0
   40.2821  -22.2154    0.0000 O   0  0
   39.0786  -20.1343    0.0000 O   0  0
   39.0790  -24.3380    0.0000 O   0  0
   36.6395  -24.3271    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  2  6  2  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  3 10  1  0
  2 11  1  0
M  END
> <Source_Id>
C16390

> <Synonyms>
(S)-2-(Hydroxymethyl)glutarate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-2-(Hydroxymethyl)glutarate

> <Canonical_Smiles>
OCC(CCC(=O)O)C(=O)O

> <MMDid>
11789

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
   26.8415  -23.7118    0.0000 C   0  0
   26.8415  -25.1121    0.0000 C   0  0
   28.0581  -25.8157    0.0000 C   0  0
   29.2673  -25.1121    0.0000 C   0  0
   29.2673  -23.7118    0.0000 C   0  0
   28.0581  -23.0152    0.0000 C   0  0
   28.0598  -21.6151    0.0000 C   0  0
   30.4815  -23.0162    0.0000 N   0  3
   28.0598  -27.2158    0.0000 N   0  3
   31.6945  -23.7136    0.0000 O   0  0
   30.4825  -21.6159    0.0000 O   0  5
   26.8471  -27.9139    0.0000 O   0  0
   29.2743  -27.9109    0.0000 O   0  5
   25.6152  -23.0004    0.0000 N   0  3
   24.3923  -23.7028    0.0000 O   0  0
   25.6182  -21.6300    0.0000 O   0  5
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
  9 13  1  0
  1 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  6   8   1   9   1  11  -1  13  -1  14   1  16  -1
M  END
> <Source_Id>
C16391
DB01676

> <Synonyms>
Trinitrotoluene
 2,4,6-Trinitrotoluene
Trinitrotoluene

> <Source>
KEGG_Compound
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
Trinitrotoluene

> <Canonical_Smiles>
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11790

> <Molecular_Formula>
C7H5N3O6

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.017837

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   28.1033  -23.7134    0.0000 C   0  0
   28.1033  -25.1138    0.0000 C   0  0
   29.3200  -25.8175    0.0000 C   0  0
   30.5293  -25.1138    0.0000 C   0  0
   30.5293  -23.7134    0.0000 C   0  0
   29.3200  -23.0168    0.0000 C   0  0
   29.3217  -21.6166    0.0000 C   0  0
   31.7436  -23.0178    0.0000 N   0  3
   29.3217  -27.2177    0.0000 N   0  0
   32.9567  -23.7152    0.0000 O   0  0
   31.7446  -21.6174    0.0000 O   0  5
   26.8770  -23.0020    0.0000 N   0  3
   25.6540  -23.7044    0.0000 O   0  0
   26.8800  -21.6315    0.0000 O   0  5
   30.5466  -27.9228    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
M  CHG  4   8   1  11  -1  12   1  14  -1
M  END
> <Source_Id>
C16392

> <Synonyms>
4-Hydroxylamino-2,6-dinitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Hydroxylamino-2,6-dinitrotoluene

> <Canonical_Smiles>
Cc1c(cc(NO)cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11791

> <Molecular_Formula>
C7H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.038572

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   28.1033  -23.7134    0.0000 C   0  0
   28.1033  -25.1138    0.0000 C   0  0
   29.3200  -25.8175    0.0000 C   0  0
   30.5293  -25.1138    0.0000 C   0  0
   30.5293  -23.7134    0.0000 C   0  0
   29.3200  -23.0168    0.0000 C   0  0
   29.3217  -21.6166    0.0000 C   0  0
   31.7436  -23.0178    0.0000 N   0  3
   29.3217  -27.2177    0.0000 N   0  3
   32.9567  -23.7152    0.0000 O   0  0
   31.7446  -21.6174    0.0000 O   0  5
   28.1089  -27.9158    0.0000 O   0  0
   30.5363  -27.9128    0.0000 O   0  5
   26.8770  -23.0020    0.0000 N   0  0
   25.6534  -23.7048    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
  9 13  1  0
  1 14  1  0
 14 15  1  0
M  CHG  4   8   1   9   1  11  -1  13  -1
M  END
> <Source_Id>
C16393

> <Synonyms>
2-Hydroxylamino-4,6-dinitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Hydroxylamino-4,6-dinitrotoluene

> <Canonical_Smiles>
Cc1c(NO)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11792

> <Molecular_Formula>
C7H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.038572

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   28.0839  -23.6971    0.0000 C   0  0
   28.0839  -25.0965    0.0000 C   0  0
   29.2998  -25.7997    0.0000 C   0  0
   30.5083  -25.0965    0.0000 C   0  0
   30.5083  -23.6971    0.0000 C   0  0
   29.2998  -23.0009    0.0000 C   0  0
   29.3015  -21.6017    0.0000 C   0  0
   31.7217  -23.0019    0.0000 N   0  3
   29.3015  -27.1989    0.0000 N   0  0
   32.9340  -23.6988    0.0000 O   0  0
   31.7227  -21.6025    0.0000 O   0  5
   26.8585  -22.9861    0.0000 N   0  3
   25.6363  -23.6881    0.0000 O   0  0
   26.8615  -21.6166    0.0000 O   0  5
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  4   8   1  11  -1  12   1  14  -1
M  END
> <Source_Id>
C16394

> <Synonyms>
4-Amino-2,6-dinitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Amino-2,6-dinitrotoluene

> <Canonical_Smiles>
Cc1c(cc(N)cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11793

> <Molecular_Formula>
C7H7N3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.043657

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   28.0630  -23.7494    0.0000 C   0  0
   28.0630  -25.1478    0.0000 C   0  0
   29.2780  -25.8505    0.0000 C   0  0
   30.4855  -25.1478    0.0000 C   0  0
   30.4855  -23.7494    0.0000 C   0  0
   29.2780  -23.0538    0.0000 C   0  0
   29.2796  -21.6556    0.0000 C   0  0
   31.6981  -23.0548    0.0000 N   0  3
   29.2796  -27.2487    0.0000 N   0  3
   32.9094  -23.7512    0.0000 O   0  0
   31.6991  -21.6564    0.0000 O   0  5
   28.0686  -27.9458    0.0000 O   0  0
   30.4925  -27.9428    0.0000 O   0  5
   26.8385  -23.0390    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
  9 13  1  0
  1 14  1  0
M  CHG  4   8   1   9   1  11  -1  13  -1
M  END
> <Source_Id>
C16395

> <Synonyms>
2-Amino-4,6-dinitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-4,6-dinitrotoluene

> <Canonical_Smiles>
Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11794

> <Molecular_Formula>
C7H7N3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.043657

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   28.1016  -24.0620    0.0000 C   0  0
   28.1016  -25.4623    0.0000 C   0  0
   29.3182  -26.1659    0.0000 C   0  0
   30.5275  -25.4623    0.0000 C   0  0
   30.5275  -24.0620    0.0000 C   0  0
   29.3182  -23.3654    0.0000 C   0  0
   29.3199  -21.9653    0.0000 C   0  0
   31.7417  -23.3664    0.0000 N   0  3
   29.3199  -27.5660    0.0000 N   0  0
   32.9547  -24.0637    0.0000 O   0  0
   31.7427  -21.9661    0.0000 O   0  5
   26.8754  -23.3506    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  1 12  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C16396

> <Synonyms>
2,4-Diamino-6-nitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Diamino-6-nitrotoluene

> <Canonical_Smiles>
Cc1c(N)cc(N)cc1[N+](=O)[O-]

> <MMDid>
11795

> <Molecular_Formula>
C7H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.069477

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   27.4460  -23.7604    0.0000 C   0  0
   27.4460  -25.1595    0.0000 C   0  0
   28.6616  -25.8625    0.0000 C   0  0
   29.8697  -25.1595    0.0000 C   0  0
   29.8697  -23.7604    0.0000 C   0  0
   28.6616  -23.0645    0.0000 C   0  0
   28.6632  -21.6657    0.0000 C   0  0
   31.0828  -23.0655    0.0000 N   0  0
   28.6632  -27.2614    0.0000 N   0  3
   27.4516  -27.9588    0.0000 O   0  0
   29.8767  -27.9558    0.0000 O   0  5
   26.2210  -23.0497    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  9 10  2  0
  6  1  1  0
  9 11  1  0
  1 12  1  0
M  CHG  2   9   1  11  -1
M  END
> <Source_Id>
C16397

> <Synonyms>
2,6-Diamino-4-nitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-Diamino-4-nitrotoluene

> <Canonical_Smiles>
Cc1c(N)cc(cc1N)[N+](=O)[O-]

> <MMDid>
11796

> <Molecular_Formula>
C7H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.069477

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   27.4460  -23.7604    0.0000 C   0  0
   27.4460  -25.1595    0.0000 C   0  0
   28.6616  -25.8625    0.0000 C   0  0
   29.8697  -25.1595    0.0000 C   0  0
   29.8697  -23.7604    0.0000 C   0  0
   28.6616  -23.0645    0.0000 C   0  0
   28.6632  -21.6657    0.0000 C   0  0
   28.6632  -27.2614    0.0000 N   0  3
   27.4516  -27.9588    0.0000 O   0  0
   29.8767  -27.9558    0.0000 O   0  5
   26.2210  -23.0497    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  2  3  1  0
  3  8  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  8  9  2  0
  6  1  1  0
  8 10  1  0
  1 11  1  0
M  CHG  2   8   1  10  -1
M  END
> <Source_Id>
C16398

> <Synonyms>
2-Amino-4-nitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-4-nitrotoluene

> <Canonical_Smiles>
Cc1ccc(cc1N)[N+](=O)[O-]

> <MMDid>
11797

> <Molecular_Formula>
C7H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.058578

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   27.5095  -24.1045    0.0000 C   0  0
   27.5095  -25.5032    0.0000 C   0  0
   28.7247  -26.2060    0.0000 C   0  0
   29.9326  -25.5032    0.0000 C   0  0
   29.9326  -24.1045    0.0000 C   0  0
   28.7247  -23.4087    0.0000 C   0  0
   28.7264  -22.0102    0.0000 C   0  0
   31.1455  -23.4097    0.0000 N   0  0
   28.7264  -27.6045    0.0000 N   0  0
   26.2847  -23.3939    0.0000 N   0  0
   32.3459  -24.1079    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 10  1  0
  8 11  1  0
M  END
> <Source_Id>
C16399

> <Synonyms>
2,4-Diamino-6-hydroxylaminotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Diamino-6-hydroxylaminotoluene

> <Canonical_Smiles>
Cc1c(N)cc(N)cc1NO

> <MMDid>
11798

> <Molecular_Formula>
C7H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.090212

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   27.4530  -24.0463    0.0000 C   0  0
   27.4530  -25.4457    0.0000 C   0  0
   28.6688  -26.1488    0.0000 C   0  0
   29.8773  -25.4457    0.0000 C   0  0
   29.8773  -24.0463    0.0000 C   0  0
   28.6688  -23.3502    0.0000 C   0  0
   28.6705  -21.9510    0.0000 C   0  0
   31.0908  -23.3512    0.0000 N   0  0
   28.6705  -27.5480    0.0000 N   0  0
   26.2276  -23.3354    0.0000 N   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 10  1  0
M  END
> <Source_Id>
C16400

> <Synonyms>
2,4,6-Triaminotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6-Triaminotoluene

> <Canonical_Smiles>
Cc1c(N)cc(N)cc1N

> <MMDid>
11799

> <Molecular_Formula>
C7H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.095297

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   28.0622  -24.0981    0.0000 C   0  0
   28.0622  -25.4965    0.0000 C   0  0
   29.2771  -26.1990    0.0000 C   0  0
   30.4847  -25.4965    0.0000 C   0  0
   30.4847  -24.0981    0.0000 C   0  0
   29.2771  -23.4025    0.0000 C   0  0
   29.2788  -22.0044    0.0000 C   0  0
   31.6973  -23.4035    0.0000 O   0  0
   29.2788  -27.5972    0.0000 O   0  0
   26.8378  -23.3878    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 10  1  0
M  END
> <Source_Id>
C16401

> <Synonyms>
2,4,6-Trihydroxytoluene
 2-Methylphloroglucinol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6-Trihydroxytoluene

> <Canonical_Smiles>
Cc1c(O)cc(O)cc1O

> <MMDid>
11800

> <Molecular_Formula>
C7H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.047345

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   28.0839  -23.6971    0.0000 C   0  0
   28.0839  -25.0965    0.0000 C   0  0
   29.2998  -25.7997    0.0000 C   0  0
   30.5083  -25.0965    0.0000 C   0  0
   30.5083  -23.6971    0.0000 C   0  0
   29.2998  -23.0009    0.0000 C   0  0
   29.3015  -21.6017    0.0000 C   0  0
   31.7217  -23.0019    0.0000 N   0  3
   29.3015  -27.1989    0.0000 N   0  0
   32.9340  -23.6988    0.0000 O   0  0
   31.7227  -21.6025    0.0000 O   0  5
   26.8585  -22.9861    0.0000 N   0  0
   30.5255  -27.9035    0.0000 O   0  0
   25.6720  -23.6676    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  1 12  1  0
  9 13  1  0
 12 14  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C16402

> <Synonyms>
2,4-Dihydroxylamino-6-nitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-Dihydroxylamino-6-nitrotoluene

> <Canonical_Smiles>
Cc1c(NO)cc(NO)cc1[N+](=O)[O-]

> <MMDid>
11801

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   28.0292  -23.7100    0.0000 C   0  0
   28.0292  -25.1102    0.0000 C   0  0
   29.2458  -25.8138    0.0000 C   0  0
   30.4549  -25.1102    0.0000 C   0  0
   30.4549  -23.7100    0.0000 C   0  0
   29.2458  -23.0134    0.0000 C   0  0
   29.2475  -21.6135    0.0000 C   0  0
   31.6690  -23.0144    0.0000 N   0  3
   29.2475  -27.2137    0.0000 N   0  0
   32.8820  -23.7117    0.0000 O   0  0
   31.6700  -21.6143    0.0000 O   0  5
   26.8031  -22.9986    0.0000 N   0  0
   25.6160  -23.6805    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  1 12  1  0
 12 13  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C16403

> <Synonyms>
4-Amino-2-hydroxylamino-6-nitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Amino-2-hydroxylamino-6-nitrotoluene

> <Canonical_Smiles>
Cc1c(NO)cc(N)cc1[N+](=O)[O-]

> <MMDid>
11802

> <Molecular_Formula>
C7H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.064392

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    9.3100  -11.4800    0.0000 C   0  0
    9.3100  -12.8800    0.0000 C   0  0
   10.5224  -13.5800    0.0000 C   0  0
   11.7349  -12.8800    0.0000 C   0  0
   11.7349  -11.4800    0.0000 C   0  0
   10.5224  -10.7800    0.0000 C   0  0
    8.0976  -10.7800    0.0000 O   0  0
   12.9660  -10.7690    0.0000 O   0  0
   10.5224  -14.9798    0.0000 O   0  0
   12.9660  -13.5910    0.0000 C   0  0
   14.1712  -12.8953    0.0000 C   0  0
   12.9657  -14.9799    0.0000 O   0  0
   14.1712  -11.4953    0.0000 C   0  0
   15.3664  -10.8048    0.0000 C   0  0
   16.5928  -11.5129    0.0000 C   0  0
   17.8053  -10.8129    0.0000 C   0  0
   17.8053   -9.4129    0.0000 C   0  0
   16.5789   -8.7048    0.0000 C   0  0
   15.3665   -9.4048    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
M  END
> <Source_Id>
C16404

> <Synonyms>
Pinocembrin chalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinocembrin chalcone

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1

> <MMDid>
11803

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   12.3200  -16.5200    0.0000 C   0  0
   12.3200  -17.9200    0.0000 C   0  0
   13.5100  -18.6200    0.0000 C   0  0
   14.7000  -17.9200    0.0000 C   0  0
   14.7000  -16.5200    0.0000 C   0  0
   13.5100  -15.8200    0.0000 C   0  0
   11.1300  -15.8200    0.0000 O   0  0
   15.9600  -15.8200    0.0000 O   0  0
   13.5100  -20.0200    0.0000 O   0  0
   15.9600  -18.6200    0.0000 C   0  0
   17.1500  -17.9200    0.0000 C   0  0
   15.9600  -20.0200    0.0000 O   0  0
   17.1500  -16.5200    0.0000 C   0  0
   18.3400  -15.8200    0.0000 C   0  0
   19.6000  -16.5200    0.0000 C   0  0
   20.7900  -15.8200    0.0000 C   0  0
   20.7900  -14.4200    0.0000 C   0  0
   19.6000  -13.7200    0.0000 C   0  0
   18.3400  -14.4200    0.0000 C   0  0
   21.9800  -13.7200    0.0000 O   0  0
   21.9800  -16.5200    0.0000 O   0  0
   23.1700  -15.8200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C16405

> <Synonyms>
Homoeriodictyol chalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Homoeriodictyol chalcone

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)c2c(O)cc(O)cc2O)ccc1O

> <MMDid>
11804

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   10.7800  -15.6100    0.0000 C   0  0
   10.7800  -17.0100    0.0000 C   0  0
   11.9924  -17.7100    0.0000 C   0  0
   13.2049  -17.0100    0.0000 C   0  0
   13.2049  -15.6100    0.0000 C   0  0
   11.9924  -14.9100    0.0000 C   0  0
   14.4173  -17.7100    0.0000 C   0  0
   15.6297  -17.0100    0.0000 C   0  0
   15.6297  -15.6100    0.0000 C   0  0
   16.8422  -14.9100    0.0000 C   0  0
   14.4173  -19.1100    0.0000 O   0  0
   11.9924  -19.1100    0.0000 O   0  0
    9.5676  -14.9100    0.0000 O   0  0
   14.4360  -14.8990    0.0000 O   0  0
   18.0753  -15.6222    0.0000 C   0  0
   19.2879  -14.9225    0.0000 C   0  0
   19.2881  -13.5225    0.0000 C   0  0
   18.0550  -12.8102    0.0000 C   0  0
   16.8425  -13.5100    0.0000 C   0  0
   20.5299  -12.8057    0.0000 O   0  0
   14.4360  -13.4990    0.0000 C   0  0  2  0  0  0
   15.6317  -12.8087    0.0000 O   0  0
   15.6317  -11.4087    0.0000 C   0  0  1  0  0  0
   14.4193  -10.7087    0.0000 C   0  0  2  0  0  0
   13.2236  -11.3990    0.0000 C   0  0  1  0  0  0
   13.2236  -12.7990    0.0000 C   0  0  1  0  0  0
   16.8272  -10.7183    0.0000 C   0  0
   16.8272   -9.3183    0.0000 O   0  0
   14.4193   -9.3100    0.0000 O   0  0
   12.0207  -10.7045    0.0000 O   0  0
   12.0112  -13.4989    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
  3 12  1  0
  1 13  1  0
  5 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 19  1  0
 17 20  1  0
 21 14  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
M  END
> <Source_Id>
C16406

> <Synonyms>
Phlorizin chalcone
 Chalcone 2'-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Phlorizin chalcone

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)\C=C\c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11805

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   15.6100  -16.8700    0.0000 C   0  0
   15.6100  -18.2700    0.0000 C   0  0
   16.8224  -18.9700    0.0000 C   0  0
   18.0349  -18.2700    0.0000 C   0  0
   18.0349  -16.8700    0.0000 C   0  0
   16.8224  -16.1700    0.0000 C   0  0
   19.2473  -18.9700    0.0000 C   0  0
   20.4597  -18.2700    0.0000 C   0  0
   20.4597  -16.8700    0.0000 C   0  0
   22.8846  -16.8700    0.0000 C   0  0
   21.6722  -16.1700    0.0000 C   0  0
   24.0970  -16.1700    0.0000 C   0  0
   24.0970  -14.7700    0.0000 C   0  0
   22.8846  -14.0700    0.0000 C   0  0
   21.6722  -14.7700    0.0000 C   0  0
   25.2966  -14.0773    0.0000 O   0  0
   19.2473  -20.3700    0.0000 O   0  0
   16.8224  -20.3698    0.0000 O   0  0
   14.3976  -16.1700    0.0000 O   0  0
   19.2660  -16.1590    0.0000 O   0  0
   13.2021  -16.8604    0.0000 C   0  0  2  0  0  0
   12.0147  -16.1749    0.0000 O   0  0
   10.8023  -16.8750    0.0000 C   0  0  1  0  0  0
   10.8024  -18.2750    0.0000 C   0  0  2  0  0  0
   11.9897  -18.9604    0.0000 C   0  0  1  0  0  0
   13.2021  -18.2604    0.0000 C   0  0  1  0  0  0
    9.5710  -16.1640    0.0000 C   0  0
   11.9899  -20.3699    0.0000 O   0  0
    8.3703  -16.8573    0.0000 O   0  0
    9.5755  -18.9836    0.0000 O   0  0
   14.4396  -18.9749    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
  9 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  2  0
 13 16  1  0
  7 17  2  0
  3 18  1  0
  1 19  1  0
  5 20  1  0
 21 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 25 28  1  1
 27 29  1  0
 24 30  1  6
 26 31  1  6
M  END
> <Source_Id>
C16407

> <Synonyms>
2',4,4',6'-Tetrahydroxychalcone 4'-O-glucoside
 THC 4'-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',4,4',6'-Tetrahydroxychalcone 4'-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11806

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
   15.9600  -16.5200    0.0000 C   0  0
   15.9600  -17.9200    0.0000 C   0  0
   17.1500  -18.6200    0.0000 C   0  0
   18.4100  -17.9200    0.0000 C   0  0
   18.4100  -16.5200    0.0000 C   0  0
   17.1500  -15.8200    0.0000 C   0  0
   19.6000  -18.6200    0.0000 C   0  0
   20.7900  -17.9200    0.0000 C   0  0
   20.7900  -16.5200    0.0000 C   0  0
   23.2400  -16.5200    0.0000 C   0  0
   22.0500  -15.8200    0.0000 C   0  0
   24.4300  -15.8200    0.0000 C   0  0
   24.4300  -14.4200    0.0000 C   0  0
   23.2400  -13.7200    0.0000 C   0  0
   22.0500  -14.4200    0.0000 C   0  0
   25.6200  -13.7200    0.0000 O   0  0
   19.6000  -20.0200    0.0000 O   0  0
   17.1500  -20.0200    0.0000 O   0  0
   14.7700  -15.8200    0.0000 O   0  0
   19.6000  -15.8200    0.0000 O   0  0
   13.5800  -16.5200    0.0000 C   0  0  2  0  0  0
   12.3900  -15.8200    0.0000 O   0  0
   11.1300  -16.5200    0.0000 C   0  0  1  0  0  0
   11.1300  -17.9200    0.0000 C   0  0  2  0  0  0
   12.3200  -18.6200    0.0000 C   0  0  1  0  0  0
   13.5800  -17.9200    0.0000 C   0  0  1  0  0  0
    9.9400  -15.8200    0.0000 C   0  0
   12.3200  -20.0200    0.0000 O   0  0
    8.7500  -16.5200    0.0000 O   0  0
    9.9400  -18.6200    0.0000 O   0  0
   14.7700  -18.6200    0.0000 O   0  0
   25.6453  -16.5151    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
  9 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  2  0
 13 16  1  0
  7 17  2  0
  3 18  1  0
  1 19  1  0
  5 20  1  0
 21 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 25 28  1  1
 27 29  1  0
 24 30  1  6
 26 31  1  6
 12 32  1  0
M  END
> <Source_Id>
C16408

> <Synonyms>
2',3,4,4',6'-Peptahydroxychalcone 4'-O-glucoside
 PHC 4'-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2',3,4,4',6'-Peptahydroxychalcone 4'-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11807

> <Molecular_Formula>
C21H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.116215

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   13.3000  -18.5500    0.0000 C   0  0
   13.3000  -19.9500    0.0000 C   0  0
   14.5124  -20.6500    0.0000 C   0  0
   15.7249  -19.9500    0.0000 C   0  0
   15.7249  -18.5500    0.0000 C   0  0
   14.5124  -17.8500    0.0000 C   0  0
   17.0564  -20.3826    0.0000 C   0  0
   17.8793  -19.2500    0.0000 C   0  0
   17.0564  -18.1174    0.0000 O   0  0
   19.2500  -19.2500    0.0000 C   0  0
   19.9500  -18.0376    0.0000 C   0  0
   21.3498  -18.0376    0.0000 C   0  0
   22.0498  -16.8251    0.0000 C   0  0
   21.3498  -15.6127    0.0000 C   0  0
   19.9500  -15.6127    0.0000 C   0  0
   19.2500  -16.8251    0.0000 C   0  0
   23.4498  -16.8251    0.0000 O   0  0
   22.0510  -14.3982    0.0000 O   0  0
   17.4875  -21.7094    0.0000 O   0  0
   14.5124  -22.0498    0.0000 O   0  0
   12.0876  -17.8500    0.0000 O   0  0
   10.8921  -18.5404    0.0000 C   0  0  2  0  0  0
    9.7047  -17.8549    0.0000 O   0  0
    8.4923  -18.5550    0.0000 C   0  0  1  0  0  0
    8.4924  -19.9550    0.0000 C   0  0  2  0  0  0
    9.6797  -20.6404    0.0000 C   0  0  1  0  0  0
   10.8921  -19.9404    0.0000 C   0  0  1  0  0  0
    7.2610  -17.8440    0.0000 C   0  0
    9.6799  -22.0499    0.0000 O   0  0
    7.2655  -20.6636    0.0000 O   0  0
   12.1296  -20.6549    0.0000 O   0  0
    6.0603  -18.5373    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
  7 19  2  0
  3 20  1  0
  1 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 26 29  1  1
 25 30  1  6
 27 31  1  6
 28 32  1  0
M  END
> <Source_Id>
C16409

> <Synonyms>
Aureusidin 6-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Aureusidin 6-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(=C\c4ccc(O)c(O)c4)\Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11808

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   15.6800  -17.2200    0.0000 C   0  0
   15.6800  -18.6200    0.0000 C   0  0
   16.9400  -19.3200    0.0000 C   0  0
   18.1300  -18.6200    0.0000 C   0  0
   18.1300  -17.2200    0.0000 C   0  0
   16.9400  -16.5200    0.0000 C   0  0
   19.4600  -19.0400    0.0000 C   0  0
   20.3000  -17.9200    0.0000 C   0  0
   19.4600  -16.8000    0.0000 O   0  0
   21.6300  -17.9200    0.0000 C   0  0
   22.3300  -16.7300    0.0000 C   0  0
   23.7300  -16.7300    0.0000 C   0  0
   24.4300  -15.5400    0.0000 C   0  0
   23.7300  -14.2800    0.0000 C   0  0
   22.3300  -14.2800    0.0000 C   0  0
   21.6300  -15.5400    0.0000 C   0  0
   25.8300  -15.5400    0.0000 O   0  0
   24.4300  -13.0900    0.0000 O   0  0
   19.8800  -20.3700    0.0000 O   0  0
   16.9400  -20.7200    0.0000 O   0  0
   14.4900  -16.5200    0.0000 O   0  0
   13.3000  -17.2200    0.0000 C   0  0  2  0  0  0
   12.1100  -16.5200    0.0000 O   0  0
   10.8500  -17.2200    0.0000 C   0  0  1  0  0  0
   10.8500  -18.6200    0.0000 C   0  0  2  0  0  0
   12.0400  -19.3200    0.0000 C   0  0  1  0  0  0
   13.3000  -18.6200    0.0000 C   0  0  1  0  0  0
    9.6600  -16.5200    0.0000 C   0  0
   12.0400  -20.7200    0.0000 O   0  0
    9.6600  -19.3200    0.0000 O   0  0
   14.4900  -19.3200    0.0000 O   0  0
    8.4700  -17.2200    0.0000 O   0  0
   21.6200  -13.0734    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
  7 19  2  0
  3 20  1  0
  1 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 26 29  1  1
 25 30  1  6
 27 31  1  6
 28 32  1  0
 15 33  1  0
M  END
> <Source_Id>
C16410

> <Synonyms>
Bracteatin 6-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Bracteatin 6-O-glucoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(=C\c4cc(O)c(O)c(O)c4)\Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11809

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
   12.3200  -18.6200    0.0000 N   0  3
   13.7200  -18.6200    0.0000 N   0  0
   14.4200  -19.8324    0.0000 C   0  0
   11.6200  -17.4076    0.0000 C   0  0
   13.7296  -21.0279    0.0000 C   0  0
   14.4295  -22.2404    0.0000 C   0  0
   15.8295  -22.2406    0.0000 C   0  0
   16.5199  -21.0451    0.0000 C   0  0
   15.8200  -19.8326    0.0000 C   0  0
   12.3104  -16.2121    0.0000 C   0  0
   11.6105  -14.9996    0.0000 C   0  0
   10.2105  -14.9994    0.0000 C   0  0
    9.5201  -16.1949    0.0000 C   0  0
   10.2200  -17.4074    0.0000 C   0  0
   13.7197  -16.2120    0.0000 C   0  0
   12.3215  -13.7684    0.0000 N   0  3
    8.1202  -16.1947    0.0000 N   0  3
   16.5300  -18.6034    0.0000 C   0  0
   17.9198  -21.0453    0.0000 N   0  3
   13.7185  -23.4716    0.0000 N   0  3
   11.6200  -19.8324    0.0000 O   0  5
   12.3202  -23.4713    0.0000 O   0  0
   18.6094  -19.8515    0.0000 O   0  0
   13.7198  -13.7687    0.0000 O   0  0
    7.4306  -17.3885    0.0000 O   0  0
    7.4095  -14.9637    0.0000 O   0  5
   11.6305  -12.5715    0.0000 O   0  5
   18.6305  -22.2763    0.0000 O   0  5
   14.4094  -24.6685    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  1  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
  9 18  1  0
  8 19  1  0
  6 20  1  0
  1 21  1  0
 20 22  2  0
 19 23  2  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
 16 27  1  0
 19 28  1  0
 20 29  1  0
M  CHG  8   1   1  16   1  17   1  19   1  20   1  21  -1  26  -1  27  -1
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
C16411

> <Synonyms>
4,4',6,6'-Tetranitro-2,2'-azoxytoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4',6,6'-Tetranitro-2,2'-azoxytoluene

> <Canonical_Smiles>
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11810

> <Molecular_Formula>
C14H10N6O9

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.050929

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
   28.5757  -24.7936    0.0000 N   0  3
   29.9765  -24.7936    0.0000 N   0  0
   30.6768  -26.0543    0.0000 C   0  0
   27.8753  -23.6030    0.0000 C   0  0
   29.9765  -27.2450    0.0000 C   0  0
   30.6768  -28.4356    0.0000 C   0  0
   32.0776  -28.4356    0.0000 C   0  0
   32.7780  -27.2450    0.0000 C   0  0
   32.0776  -26.0543    0.0000 C   0  0
   28.5757  -22.4123    0.0000 C   0  0
   27.8753  -21.2216    0.0000 C   0  0
   26.4745  -21.2216    0.0000 C   0  0
   25.7741  -22.4123    0.0000 C   0  0
   26.4745  -23.6030    0.0000 C   0  0
   28.5757  -19.9610    0.0000 N   0  3
   24.3734  -22.4123    0.0000 N   0  3
   34.1788  -27.2450    0.0000 N   0  3
   29.9765  -29.6963    0.0000 N   0  3
   27.8753  -26.0543    0.0000 O   0  5
   28.5757  -29.6963    0.0000 O   0  0
   34.8791  -26.0543    0.0000 O   0  0
   29.9765  -19.9610    0.0000 O   0  0
   23.6730  -23.6030    0.0000 O   0  0
   23.6730  -21.1516    0.0000 O   0  5
   27.8753  -18.7703    0.0000 O   0  5
   34.8791  -28.5056    0.0000 O   0  5
   30.6768  -30.8870    0.0000 O   0  5
   32.7745  -24.8360    0.0000 C   0  0
   25.7709  -19.9913    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 14  1  0
 11 15  1  0
 13 16  1  0
  8 17  1  0
  6 18  1  0
  1 19  1  0
 18 20  2  0
 17 21  2  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
 15 25  1  0
 17 26  1  0
 18 27  1  0
  9 28  1  0
 12 29  1  0
M  CHG  8   1   1  15   1  16   1  17   1  18   1  19  -1  24  -1  25  -1
M  CHG  2  26  -1  27  -1
M  END
> <Source_Id>
C16412

> <Synonyms>
2,4',6,6'-Tetranitro-2',4-azoxytoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4',6,6'-Tetranitro-2',4-azoxytoluene

> <Canonical_Smiles>
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11811

> <Molecular_Formula>
C14H10N6O9

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.050929

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
   28.5757  -24.7936    0.0000 N   0  3
   29.9765  -24.7936    0.0000 N   0  0
   30.6768  -26.0543    0.0000 C   0  0
   27.8753  -23.6030    0.0000 C   0  0
   29.9765  -27.2450    0.0000 C   0  0
   30.6768  -28.4356    0.0000 C   0  0
   32.0776  -28.4356    0.0000 C   0  0
   32.7780  -27.2450    0.0000 C   0  0
   32.0776  -26.0543    0.0000 C   0  0
   28.5757  -22.4123    0.0000 C   0  0
   27.8753  -21.2216    0.0000 C   0  0
   26.4745  -21.2216    0.0000 C   0  0
   25.7741  -22.4123    0.0000 C   0  0
   26.4745  -23.6030    0.0000 C   0  0
   28.5757  -19.9610    0.0000 N   0  3
   24.3734  -22.4123    0.0000 N   0  3
   34.1788  -27.2450    0.0000 N   0  3
   29.9765  -29.6963    0.0000 N   0  3
   27.8753  -26.0543    0.0000 O   0  5
   28.5757  -29.6963    0.0000 O   0  0
   34.8791  -26.0543    0.0000 O   0  0
   29.9765  -19.9610    0.0000 O   0  0
   23.6730  -23.6030    0.0000 O   0  0
   23.6730  -21.1516    0.0000 O   0  5
   27.8753  -18.7703    0.0000 O   0  5
   34.8791  -28.5056    0.0000 O   0  5
   30.6768  -30.8870    0.0000 O   0  5
   32.7780  -29.6263    0.0000 C   0  0
   25.7709  -19.9913    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 14  1  0
 11 15  1  0
 13 16  1  0
  8 17  1  0
  6 18  1  0
  1 19  1  0
 18 20  2  0
 17 21  2  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
 15 25  1  0
 17 26  1  0
 18 27  1  0
  7 28  1  0
 12 29  1  0
M  CHG  8   1   1  15   1  16   1  17   1  18   1  19  -1  24  -1  25  -1
M  CHG  2  26  -1  27  -1
M  END
> <Source_Id>
C16413

> <Synonyms>
2,2',6,6'-Tetranitro-4,4'-azoxytoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,2',6,6'-Tetranitro-4,4'-azoxytoluene

> <Canonical_Smiles>
Cc1c(cc(cc1[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
11812

> <Molecular_Formula>
C14H10N6O9

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.050929

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   28.0292  -23.7100    0.0000 C   0  0
   28.0292  -25.1102    0.0000 C   0  0
   29.2458  -25.8138    0.0000 C   0  0
   30.4549  -25.1102    0.0000 C   0  0
   30.4549  -23.7100    0.0000 C   0  0
   29.2458  -23.0134    0.0000 C   0  0
   29.2475  -21.6135    0.0000 C   0  0
   31.6690  -23.0144    0.0000 N   0  3
   29.2475  -27.2137    0.0000 N   0  0
   32.8820  -23.7117    0.0000 O   0  0
   31.6700  -21.6143    0.0000 O   0  5
   26.8031  -22.9986    0.0000 N   0  0
   30.4721  -27.9187    0.0000 O   0  0
   31.6733  -25.8108    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  8 10  2  0
  4  5  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
  1 12  1  0
  9 13  1  0
  4 14  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
C16414

> <Synonyms>
2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene
 4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene

> <Canonical_Smiles>
Cc1c(N)cc(NO)c(O)c1[N+](=O)[O-]

> <MMDid>
11813

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   11.2000  -16.8700    0.0000 C   0  0
   11.2000  -18.2700    0.0000 C   0  0
   12.4124  -18.9700    0.0000 C   0  0
   13.6249  -18.2700    0.0000 C   0  0
   13.6249  -16.8700    0.0000 C   0  0
   12.4124  -16.1700    0.0000 C   0  0
   14.8373  -18.9700    0.0000 C   0  0  1  0  0  0
   16.0497  -18.2700    0.0000 C   0  0  1  0  0  0
   16.0497  -16.8700    0.0000 C   0  0  2  0  0  0
   14.8373  -16.1700    0.0000 O   0  0
   17.2473  -16.1785    0.0000 C   0  0
   18.4356  -16.8645    0.0000 C   0  0
   19.6480  -16.1645    0.0000 C   0  0
   19.6480  -14.7645    0.0000 C   0  0
   18.4597  -14.0785    0.0000 C   0  0
   17.2473  -14.7785    0.0000 C   0  0
   20.8744  -14.0563    0.0000 O   0  0
   17.2473  -18.9615    0.0000 O   0  0
   14.8373  -20.3700    0.0000 O   0  0
    9.9876  -16.1700    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  8 18  1  1
  7 19  1  1
  1 20  1  0
M  END
> <Source_Id>
C16415

> <Synonyms>
5-Deoxyleucopelargonidin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Deoxyleucopelargonidin

> <Canonical_Smiles>
O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c3ccc(O)cc3

> <MMDid>
11814

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
   14.7157  -16.5382    0.0000 C   0  0
   14.7157  -17.9396    0.0000 C   0  0
   15.9294  -18.6404    0.0000 C   0  0
   17.1431  -17.9396    0.0000 C   0  0
   17.1431  -16.5382    0.0000 C   0  0
   15.9294  -15.8374    0.0000 C   0  0
   13.5020  -15.8374    0.0000 O   0  0
   18.3755  -15.8264    0.0000 O   0  0
   15.9294  -20.0416    0.0000 O   0  0
   18.3755  -18.6514    0.0000 C   0  0
   19.5820  -17.9550    0.0000 C   0  0
   18.3752  -20.0417    0.0000 O   0  0
   19.5820  -16.5535    0.0000 C   0  0
   20.7784  -15.8623    0.0000 C   0  0
   22.0061  -16.5711    0.0000 C   0  0
   23.2199  -15.8704    0.0000 C   0  0
   23.2199  -14.4689    0.0000 C   0  0
   21.9922  -13.7601    0.0000 C   0  0
   20.7785  -14.4608    0.0000 C   0  0
   24.4282  -13.7711    0.0000 O   0  0
   13.5020  -18.6404    0.0000 C   0  0
   12.3053  -17.9492    0.0000 C   0  0
   11.1166  -18.6355    0.0000 C   0  0
    9.9242  -17.9467    0.0000 C   0  0
   11.1164  -20.0416    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
M  END
> <Source_Id>
C16416

> <Synonyms>
Desmethylxanthohumol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Desmethylxanthohumol

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O)C

> <MMDid>
11815

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
   14.7000  -16.5200    0.0000 C   0  0
   14.7000  -17.9200    0.0000 C   0  0
   15.9600  -18.6200    0.0000 C   0  0
   17.1500  -17.9200    0.0000 C   0  0
   17.1500  -16.5200    0.0000 C   0  0
   15.9600  -15.8200    0.0000 C   0  0
   13.5100  -15.8200    0.0000 O   0  0
   18.4100  -15.8200    0.0000 O   0  0
   15.9600  -20.0200    0.0000 O   0  0
   18.4100  -18.6200    0.0000 C   0  0
   19.6000  -17.9200    0.0000 C   0  0
   18.4100  -20.0200    0.0000 O   0  0
   19.6000  -16.5200    0.0000 C   0  0
   20.7900  -15.8900    0.0000 C   0  0
   21.9800  -16.5900    0.0000 C   0  0
   23.2400  -15.8900    0.0000 C   0  0
   23.2400  -14.4900    0.0000 C   0  0
   21.9800  -13.7900    0.0000 C   0  0
   20.7900  -14.4900    0.0000 C   0  0
   24.4300  -13.7900    0.0000 O   0  0
   13.5100  -18.6200    0.0000 C   0  0
   12.3200  -17.9200    0.0000 C   0  0
   11.1300  -18.6200    0.0000 C   0  0
    9.9400  -17.9200    0.0000 C   0  0
   11.1300  -20.0200    0.0000 C   0  0
   18.4100  -14.4200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 17 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  8 26  1  0
M  END
> <Source_Id>
C16417

> <Synonyms>
Xanthohumol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Xanthohumol

> <Canonical_Smiles>
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c2ccc(O)cc2

> <MMDid>
11816

> <Molecular_Formula>
C21H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.146725

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
   13.5294  -16.1381    0.0000 C   0  0
   13.5294  -17.5414    0.0000 C   0  0
   14.7446  -18.2431    0.0000 C   0  0
   15.9600  -17.5414    0.0000 C   0  0
   15.9600  -16.1381    0.0000 C   0  0
   14.7446  -15.4365    0.0000 C   0  0
   17.1752  -18.2431    0.0000 C   0  0
   18.3905  -17.5414    0.0000 C   0  0  1  0  0  0
   18.3905  -16.1381    0.0000 C   0  0  2  0  0  0
   17.1752  -15.4365    0.0000 O   0  0
   19.5909  -15.4450    0.0000 C   0  0
   20.7820  -16.1326    0.0000 C   0  0
   21.9972  -15.4310    0.0000 C   0  0
   21.9972  -14.0277    0.0000 C   0  0
   20.8061  -13.3401    0.0000 C   0  0
   19.5909  -14.0417    0.0000 C   0  0
   12.3141  -15.4365    0.0000 O   0  0
   14.7446  -19.6461    0.0000 O   0  0
   19.5909  -18.2345    0.0000 O   0  0
   19.5909  -19.6378    0.0000 C   0  0
   18.3515  -20.3536    0.0000 O   0  0
   20.7891  -20.3299    0.0000 C   0  0
   17.1752  -19.6463    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7 23  2  0
M  END
> <Source_Id>
C16418

> <Synonyms>
Pinobanksin 3-O-acetate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinobanksin 3-O-acetate

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3

> <MMDid>
11817

> <Molecular_Formula>
C17H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.07904

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   13.5100  -16.1700    0.0000 C   0  0
   13.5100  -17.5700    0.0000 C   0  0
   14.7700  -18.2700    0.0000 C   0  0
   15.9600  -17.5700    0.0000 C   0  0
   15.9600  -16.1700    0.0000 C   0  0
   14.7700  -15.4700    0.0000 C   0  0
   17.1500  -18.2700    0.0000 C   0  0
   18.4100  -17.5700    0.0000 C   0  0
   18.4100  -16.1700    0.0000 C   0  0  2  0  0  0
   17.1500  -15.4700    0.0000 O   0  0
   19.6000  -15.4700    0.0000 C   0  0
   20.7900  -16.1000    0.0000 C   0  0
   21.9800  -15.4000    0.0000 C   0  0
   21.9800  -14.0000    0.0000 C   0  0
   20.7900  -13.3700    0.0000 C   0  0
   19.6000  -14.0700    0.0000 C   0  0
   12.3200  -15.4700    0.0000 O   0  0
   14.7700  -19.6700    0.0000 O   0  0
   17.1500  -19.6700    0.0000 O   0  0
   11.1019  -16.1601    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  1 17  1  0
  3 18  1  0
  7 19  2  0
 17 20  1  0
M  END
> <Source_Id>
C16419

> <Synonyms>
Pinostrobin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pinostrobin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3

> <MMDid>
11818

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   27.5800  -21.0000    0.0000 C   0  0
   27.5800  -22.4000    0.0000 C   0  0
   26.3900  -23.1000    0.0000 C   0  0
   25.2000  -22.4000    0.0000 C   0  0
   25.2000  -21.0000    0.0000 C   0  0
   26.3900  -20.3000    0.0000 C   0  0
   26.3900  -18.9000    0.0000 C   0  0
   23.9400  -20.3000    0.0000 N   0  0
   26.3900  -24.5000    0.0000 N   0  0
   28.8400  -20.3000    0.0000 N   0  3
   30.0300  -21.0000    0.0000 O   0  0
   28.8400  -18.9000    0.0000 O   0  5
   27.6053  -25.1951    0.0000 C   0  0
   28.7937  -24.5023    0.0000 C   0  0
   27.6111  -26.5997    0.0000 O   0  0
  6  7  1  0
  1  2  2  0
  5  8  1  0
  2  3  1  0
  3  9  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2  10   1  12  -1
M  END
> <Source_Id>
C16420

> <Synonyms>
4-Acetamido-2-amino-6-nitrotoluene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Acetamido-2-amino-6-nitrotoluene

> <Canonical_Smiles>
CC(=O)Nc1cc(N)c(C)c(c1)[N+](=O)[O-]

> <MMDid>
11819

> <Molecular_Formula>
C9H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.080042

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
   20.2300  -10.2900    0.0000 C   0  0  2  0  0  0
   21.6300  -10.2900    0.0000 C   0  0  1  0  0  0
   22.0626   -8.9585    0.0000 O   0  0
   20.9300   -8.1356    0.0000 B   0  5
   19.7974   -8.9585    0.0000 O   0  0
   19.7974  -11.6215    0.0000 C   0  0  2  0  0  0
   20.9300  -12.4444    0.0000 C   0  0
   22.0626  -11.6215    0.0000 O   0  0
   23.0300  -10.2900    0.0000 C   0  0
   18.8300  -10.2900    0.0000 O   0  0
   18.4778  -12.0503    0.0000 O   0  0
   19.9401   -7.1457    0.0000 O   0  0
   21.9199   -7.1457    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  0
  2  9  1  6
  1 10  1  6
  6 11  1  6
  4 12  1  6
  4 13  1  1
M  CHG  1   4  -1
M  END
> <Source_Id>
C16421

> <Synonyms>
AI-2
 Autoinducer 2

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AI-2

> <Canonical_Smiles>
C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2

> <MMDid>
11820

> <Molecular_Formula>
C5H10BO7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
192.055043

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   12.6700  -17.9900    0.0000 C   0  0
   12.6700  -19.3900    0.0000 C   0  0
   13.8824  -20.0900    0.0000 C   0  0
   15.0949  -19.3900    0.0000 C   0  0
   15.0949  -17.9900    0.0000 C   0  0
   13.8824  -17.2900    0.0000 C   0  0
   16.3073  -20.0900    0.0000 C   0  0
   17.5197  -19.3900    0.0000 C   0  0
   17.5197  -17.9900    0.0000 C   0  0  2  0  0  0
   16.3073  -17.2900    0.0000 O   0  0
   18.7173  -17.2985    0.0000 C   0  0
   19.9056  -17.9845    0.0000 C   0  0
   21.1180  -17.2845    0.0000 C   0  0
   21.1180  -15.8845    0.0000 C   0  0
   19.9297  -15.1985    0.0000 C   0  0
   18.7173  -15.8985    0.0000 C   0  0
   22.3444  -15.1763    0.0000 O   0  0
   23.5519  -15.8733    0.0000 C   0  0
   22.3492  -17.9955    0.0000 O   0  0
   16.3073  -21.4900    0.0000 O   0  0
   13.8824  -21.4898    0.0000 O   0  0
   11.4576  -17.2900    0.0000 O   0  0
   10.2621  -17.9804    0.0000 C   0  0  2  0  0  0
    9.0747  -17.2949    0.0000 O   0  0
    7.8623  -17.9950    0.0000 C   0  0  1  0  0  0
    7.8624  -19.3950    0.0000 C   0  0  2  0  0  0
    9.0497  -20.0804    0.0000 C   0  0  1  0  0  0
   10.2621  -19.3804    0.0000 C   0  0  1  0  0  0
    6.6310  -17.2840    0.0000 C   0  0
    9.0499  -21.4899    0.0000 O   0  0
    6.6355  -20.1036    0.0000 O   0  0
   11.4996  -20.0949    0.0000 O   0  0
    5.4303  -17.9773    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  9 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 13 19  1  0
  7 20  2  0
  3 21  1  0
  1 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  1
 26 31  1  6
 28 32  1  6
 29 33  1  0
M  END
> <Source_Id>
C16422

> <Synonyms>
Hesperetin 7-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hesperetin 7-O-glucoside

> <Canonical_Smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <MMDid>
11821

> <Molecular_Formula>
C22H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.131865

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
   15.8900  -13.8600    0.0000 C   0  0
   15.8900  -15.2600    0.0000 C   0  0
   17.1500  -15.9600    0.0000 C   0  0
   18.3400  -15.2600    0.0000 C   0  0
   18.3400  -13.8600    0.0000 C   0  0
   17.1500  -13.1600    0.0000 C   0  0
   19.5300  -15.9600    0.0000 C   0  0
   20.7900  -15.2600    0.0000 C   0  0
   20.7900  -13.8600    0.0000 C   0  0
   19.5300  -13.1600    0.0000 O   0  0
   21.9800  -13.1600    0.0000 C   0  0
   23.1700  -13.8600    0.0000 C   0  0
   24.3600  -13.1600    0.0000 C   0  0
   24.3600  -11.7600    0.0000 C   0  0
   23.1700  -11.0600    0.0000 C   0  0
   21.9800  -11.7600    0.0000 C   0  0
   25.6200  -11.0600    0.0000 O   0  0
   19.5300  -17.3600    0.0000 O   0  0
   17.1500  -17.3600    0.0000 O   0  0
   14.7000  -13.1600    0.0000 O   0  0
   13.5100  -13.8600    0.0000 C   0  0  2  0  0  0
   12.3200  -13.1600    0.0000 O   0  0
   11.0600  -13.8600    0.0000 C   0  0  1  0  0  0
   11.0600  -15.2600    0.0000 C   0  0  2  0  0  0
   12.2500  -15.9600    0.0000 C   0  0  1  0  0  0
   13.5100  -15.2600    0.0000 C   0  0  1  0  0  0
    9.8700  -13.1600    0.0000 C   0  0
   12.2500  -17.3600    0.0000 O   0  0
    9.8700  -16.0300    0.0000 O   0  0
   14.7000  -15.9600    0.0000 O   0  0
    8.6800  -13.8600    0.0000 O   0  0
   14.7000  -18.4800    0.0000 C   0  0  2  0  0  0
   13.5100  -19.1800    0.0000 O   0  0
   13.5100  -20.5800    0.0000 C   0  0  2  0  0  0
   14.7000  -21.2800    0.0000 C   0  0  1  0  0  0
   15.9600  -20.5800    0.0000 C   0  0  2  0  0  0
   15.9600  -19.1800    0.0000 C   0  0  1  0  0  0
   12.3200  -21.2800    0.0000 C   0  0
   17.1500  -21.2800    0.0000 O   0  0
   17.1500  -18.4800    0.0000 O   0  0
   14.7000  -22.6800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  7 18  2  0
  3 19  1  0
  1 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 25 28  1  1
 24 29  1  6
 26 30  1  6
 27 31  1  0
 32 30  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 34 38  1  6
 36 39  1  6
 37 40  1  6
 35 41  1  1
M  END
> <Source_Id>
C16423

> <Synonyms>
Naringin chalcone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Naringin chalcone

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)\C=C\c4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
11822

> <Molecular_Formula>
C27H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.17921

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
   40.8100  -23.0300    0.0000 N   0  0
   39.5500  -22.6800    0.0000 C   0  0
   40.1100  -24.9900    0.0000 C   0  0  2  0  0  0
   41.6500  -21.9800    0.0000 C   0  0
   39.5500  -21.2800    0.0000 C   0  0
   38.3600  -23.3100    0.0000 N   0  0
   38.9900  -24.1500    0.0000 O   0  0
   39.6900  -26.2500    0.0000 C   0  0  1  0  0  0
   40.8100  -20.8600    0.0000 N   0  0
   38.3600  -20.5800    0.0000 C   0  0
   37.1700  -22.6800    0.0000 C   0  0
   37.8700  -24.9900    0.0000 C   0  0  1  0  0  0
   38.2900  -26.2500    0.0000 C   0  0  1  0  0  0
   40.5300  -27.3700    0.0000 O   0  0
   37.1700  -21.2800    0.0000 N   0  0
   38.2900  -19.2500    0.0000 N   0  0
   36.5400  -23.8000    0.0000 C   0  0
   37.5200  -27.3700    0.0000 O   0  0
   37.1700  -18.5500    0.0000 C   0  0
   35.5600  -24.7800    0.0000 O   0  0
   35.9800  -19.2500    0.0000 C   0  0
   34.2300  -24.7800    0.0000 P   0  0
   34.7900  -18.5500    0.0000 C   0  0
   32.8300  -24.7800    0.0000 O   0  0
   34.2300  -26.1100    0.0000 O   0  0
   34.2300  -23.4500    0.0000 O   0  0
   33.6000  -19.2500    0.0000 C   0  0
   34.7900  -17.2200    0.0000 C   0  0
   31.4300  -24.7800    0.0000 P   0  0
   31.4300  -23.3800    0.0000 O   0  0
   31.4300  -26.1800    0.0000 O   0  0
   30.0300  -24.7800    0.0000 O   0  0
   28.6300  -24.7800    0.0000 P   0  0
   28.6300  -23.3800    0.0000 O   0  0
   27.2300  -24.7800    0.0000 O   0  0
   28.6300  -26.1800    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
M  END
> <Source_Id>
C16424

> <Synonyms>
Isopentenyladenosine-5'-triphosphate
 Isopentenyl-ATP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopentenyladenosine-5'-triphosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C

> <MMDid>
11823

> <Molecular_Formula>
C15H24N5O13P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.058351

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
   40.8221  -23.0636    0.0000 N   0  0
   39.5170  -22.6514    0.0000 C   0  0
   40.1164  -24.9931    0.0000 C   0  0  2  0  0  0
   41.6213  -21.9707    0.0000 C   0  0
   39.5170  -21.2776    0.0000 C   0  0
   38.3305  -23.3446    0.0000 N   0  0
   38.9924  -24.1813    0.0000 O   0  0
   39.7042  -26.2732    0.0000 C   0  0  1  0  0  0
   40.8283  -20.8530    0.0000 N   0  0
   38.3305  -20.5969    0.0000 C   0  0
   37.1503  -22.6514    0.0000 C   0  0
   37.8933  -24.9744    0.0000 C   0  0  1  0  0  0
   38.3243  -26.2732    0.0000 C   0  0  1  0  0  0
   40.5099  -27.3659    0.0000 O   0  0
   37.1503  -21.2776    0.0000 N   0  0
   38.3243  -19.2482    0.0000 N   0  0
   36.5384  -23.8191    0.0000 C   0  0
   37.5436  -27.3784    0.0000 O   0  0
   37.1503  -18.5674    0.0000 C   0  0
   35.5641  -24.7809    0.0000 O   0  0
   35.9701  -19.2482    0.0000 C   0  0
   34.2090  -24.7809    0.0000 P   0  0
   34.7961  -18.5674    0.0000 C   0  0
   32.8602  -24.7809    0.0000 O   0  0
   34.2028  -26.1358    0.0000 O   0  0
   34.2090  -23.4194    0.0000 O   0  0
   33.6221  -19.2482    0.0000 C   0  0
   34.7961  -17.2123    0.0000 C   0  0
   31.4602  -24.7809    0.0000 P   0  0
   31.4602  -23.3809    0.0000 O   0  0
   30.0602  -24.7809    0.0000 O   0  0
   31.4602  -26.1809    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
M  END
> <Source_Id>
C16426

> <Synonyms>
Isopnetenyladenosine-5'-diphosphate
 Isopentenyl-ADP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopnetenyladenosine-5'-diphosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C

> <MMDid>
11824

> <Molecular_Formula>
C15H23N5O10P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.092019

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
   35.4510  -21.4584    0.0000 N   0  0
   36.5143  -22.1947    0.0000 C   0  0
   34.1594  -21.8734    0.0000 C   0  0  2  0  0  0
   35.9242  -20.0618    0.0000 C   0  0
   37.7473  -21.2889    0.0000 C   0  0
   36.6487  -23.6146    0.0000 N   0  0
   33.0199  -21.0260    0.0000 O   0  0
   33.7329  -23.1239    0.0000 C   0  0  1  0  0  0
   37.3734  -20.0676    0.0000 N   0  0
   38.9980  -21.8383    0.0000 C   0  0
   37.9695  -24.2048    0.0000 C   0  0
   31.9213  -21.8149    0.0000 C   0  0  1  0  0  0
   32.3479  -23.1239    0.0000 C   0  0  1  0  0  0
   34.1418  -24.4562    0.0000 O   0  0
   39.1615  -23.3225    0.0000 N   0  0
   40.1023  -21.0201    0.0000 N   0  0
   30.6181  -21.4058    0.0000 C   0  0
   31.9037  -24.4504    0.0000 O   0  0
   29.5080  -22.2415    0.0000 O   0  0
   41.3808  -21.5753    0.0000 C   0  0
   42.5411  -20.7161    0.0000 C   0  0
   43.8109  -21.2677    0.0000 C   0  0
   44.9359  -20.4346    0.0000 C   0  0
   43.8312  -22.6717    0.0000 C   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
M  END
> <Source_Id>
C16427

> <Synonyms>
Isopentenyl adenosine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isopentenyl adenosine

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C

> <MMDid>
11825

> <Molecular_Formula>
C15H21N5O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.159355

$$$$

  SciTegic01210910592D

 37 39  0  0  1  0            999 V2000
   43.5974  -23.0229    0.0000 N   0  0
   42.3378  -22.6730    0.0000 C   0  0
   42.8976  -24.9823    0.0000 C   0  0  2  0  0  0
   44.4371  -21.9732    0.0000 C   0  0
   42.3378  -21.2734    0.0000 C   0  0
   41.1481  -23.3028    0.0000 N   0  0
   41.7779  -24.1425    0.0000 O   0  0
   42.4777  -26.2419    0.0000 C   0  0  1  0  0  0
   43.5974  -20.8536    0.0000 N   0  0
   41.1481  -20.5736    0.0000 C   0  0
   39.9585  -22.6730    0.0000 C   0  0
   40.6583  -24.9823    0.0000 C   0  0  1  0  0  0
   41.0782  -26.2419    0.0000 C   0  0  1  0  0  0
   43.3175  -27.3615    0.0000 O   0  0
   39.9585  -21.2734    0.0000 N   0  0
   41.0782  -19.2440    0.0000 N   0  0
   39.3287  -23.7926    0.0000 C   0  0
   40.3084  -27.3615    0.0000 O   0  0
   39.9585  -18.5443    0.0000 C   0  0
   38.3490  -24.7723    0.0000 O   0  0
   38.7689  -19.2440    0.0000 C   0  0
   37.0194  -24.7723    0.0000 P   0  0
   37.5792  -18.5443    0.0000 C   0  0
   35.6198  -24.7723    0.0000 O   0  0
   37.0194  -26.1019    0.0000 O   0  0
   37.0194  -23.4427    0.0000 O   0  0
   36.3896  -19.2440    0.0000 C   0  0
   37.5792  -17.2147    0.0000 C   0  0
   34.2203  -24.7723    0.0000 P   0  0
   34.2203  -23.3728    0.0000 O   0  0
   34.2203  -26.1719    0.0000 O   0  0
   32.8207  -24.7723    0.0000 O   0  0
   31.4211  -24.7723    0.0000 P   0  0
   31.4211  -23.3728    0.0000 O   0  0
   30.0216  -24.7723    0.0000 O   0  0
   31.4211  -26.1719    0.0000 O   0  0
   36.3772  -16.5207    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 28 37  1  0
M  END
> <Source_Id>
C16428

> <Synonyms>
trans-Zeatin riboside triphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Zeatin riboside triphosphate

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)\CO

> <MMDid>
11826

> <Molecular_Formula>
C15H24N5O14P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.053266

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   43.6071  -23.3780    0.0000 N   0  0
   42.3472  -23.0280    0.0000 C   0  0
   42.9072  -25.3379    0.0000 C   0  0  2  0  0  0
   44.4470  -22.3281    0.0000 C   0  0
   42.3472  -21.6281    0.0000 C   0  0
   41.1573  -23.6580    0.0000 N   0  0
   41.7872  -24.4979    0.0000 O   0  0
   42.4872  -26.5977    0.0000 C   0  0  1  0  0  0
   43.6071  -21.2082    0.0000 N   0  0
   41.1573  -20.9282    0.0000 C   0  0
   39.9674  -23.0280    0.0000 C   0  0
   40.6674  -25.3379    0.0000 C   0  0  1  0  0  0
   41.0873  -26.5977    0.0000 C   0  0  1  0  0  0
   43.3271  -27.7176    0.0000 O   0  0
   39.9674  -21.6281    0.0000 N   0  0
   41.0873  -19.5983    0.0000 N   0  0
   39.3375  -24.1479    0.0000 C   0  0
   40.3174  -27.7176    0.0000 O   0  0
   39.9674  -18.8984    0.0000 C   0  0
   38.3575  -25.1278    0.0000 O   0  0
   38.7775  -19.5983    0.0000 C   0  0
   37.0276  -25.1278    0.0000 P   0  0
   37.5876  -18.8984    0.0000 C   0  0
   35.6277  -25.1278    0.0000 O   0  0
   37.0276  -26.4577    0.0000 O   0  0
   37.0276  -23.7979    0.0000 O   0  0
   36.3977  -19.5983    0.0000 C   0  0
   37.5876  -17.5685    0.0000 C   0  0
   34.2279  -25.1278    0.0000 P   0  0
   34.2279  -23.7280    0.0000 O   0  0
   34.2279  -26.5277    0.0000 O   0  0
   32.8280  -25.1278    0.0000 O   0  0
   36.3853  -16.8744    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 28 33  1  0
M  END
> <Source_Id>
C16429

> <Synonyms>
trans-Zeatin riboside diphosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Zeatin riboside diphosphate

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)\CO

> <MMDid>
11827

> <Molecular_Formula>
C15H23N5O11P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.086934

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   43.6071  -23.3780    0.0000 N   0  0
   42.3472  -23.0280    0.0000 C   0  0
   42.9072  -25.3379    0.0000 C   0  0  2  0  0  0
   44.4470  -22.3281    0.0000 C   0  0
   42.3472  -21.6281    0.0000 C   0  0
   41.1573  -23.6580    0.0000 N   0  0
   41.7872  -24.4979    0.0000 O   0  0
   42.4872  -26.5977    0.0000 C   0  0  1  0  0  0
   43.6071  -21.2082    0.0000 N   0  0
   41.1573  -20.9282    0.0000 C   0  0
   39.9674  -23.0280    0.0000 C   0  0
   40.6674  -25.3379    0.0000 C   0  0  1  0  0  0
   41.0873  -26.5977    0.0000 C   0  0  1  0  0  0
   43.3271  -27.7176    0.0000 O   0  0
   39.9674  -21.6281    0.0000 N   0  0
   41.0873  -19.5983    0.0000 N   0  0
   39.3375  -24.1479    0.0000 C   0  0
   40.3174  -27.7176    0.0000 O   0  0
   39.9674  -18.8984    0.0000 C   0  0
   38.3575  -25.1278    0.0000 O   0  0
   38.7775  -19.5983    0.0000 C   0  0
   37.0276  -25.1278    0.0000 P   0  0
   37.5876  -18.8984    0.0000 C   0  0
   35.6277  -25.1278    0.0000 O   0  0
   37.0276  -26.4577    0.0000 O   0  0
   37.0276  -23.7979    0.0000 O   0  0
   36.3977  -19.5983    0.0000 C   0  0
   37.5876  -17.5685    0.0000 C   0  0
   36.3853  -16.8744    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 28 29  1  0
M  END
> <Source_Id>
C16430
C16441

> <Synonyms>
trans-Zeatin riboside  monophosphate
cis-Zeatin riboside monophosphate

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-Zeatin riboside  monophosphate

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)\CO

> <MMDid>
11828

> <Molecular_Formula>
C15H22N5O8P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.120602

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
   43.6071  -23.3780    0.0000 N   0  0
   42.3472  -23.0280    0.0000 C   0  0
   42.9072  -25.3379    0.0000 C   0  0  2  0  0  0
   44.4470  -22.3281    0.0000 C   0  0
   42.3472  -21.6281    0.0000 C   0  0
   41.1573  -23.6580    0.0000 N   0  0
   41.7872  -24.4979    0.0000 O   0  0
   42.4872  -26.5977    0.0000 C   0  0  1  0  0  0
   43.6071  -21.2082    0.0000 N   0  0
   41.1573  -20.9282    0.0000 C   0  0
   39.9674  -23.0280    0.0000 C   0  0
   40.6674  -25.3379    0.0000 C   0  0  1  0  0  0
   41.0873  -26.5977    0.0000 C   0  0  1  0  0  0
   43.3271  -27.7176    0.0000 O   0  0
   39.9674  -21.6281    0.0000 N   0  0
   41.0873  -19.5983    0.0000 N   0  0
   39.3375  -24.1479    0.0000 C   0  0
   40.3174  -27.7176    0.0000 O   0  0
   39.9674  -18.8984    0.0000 C   0  0
   38.3575  -25.1278    0.0000 O   0  0
   38.7775  -19.5983    0.0000 C   0  0
   37.5876  -18.8984    0.0000 C   0  0
   36.3977  -19.5983    0.0000 C   0  0
   37.5876  -17.5685    0.0000 C   0  0
   36.3853  -16.8744    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 25  1  0
M  END
> <Source_Id>
C16431
C16449

> <Synonyms>
trans-Zeatin riboside
cis-Zeatin riboside

> <Source>
KEGG_Compound
KEGG_Compound

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-Zeatin riboside

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)\CO

> <MMDid>
11829

> <Molecular_Formula>
C15H21N5O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.15427

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   23.4965  -20.8659    0.0000 C   0  0  1  0  0  0
   22.2955  -21.5599    0.0000 N   0  0
   23.4965  -19.4609    0.0000 C   0  0  2  0  0  0
   24.7034  -21.5599    0.0000 C   0  0
   21.0770  -20.8659    0.0000 C   0  0
   22.2955  -18.7555    0.0000 C   0  0
   24.6977  -22.9649    0.0000 O   0  0
   25.9162  -20.8543    0.0000 O   0  0
   21.0770  -19.4609    0.0000 N   0  0
   19.8583  -21.5539    0.0000 C   0  0
   24.7295  -18.7549    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  0
  6  9  1  0
  3 11  1  6
M  END
> <Source_Id>
C16432

> <Synonyms>
5-Hydroxyectoine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Hydroxyectoine

> <Canonical_Smiles>
CC1=N[C@@H]([C@@H](O)CN1)C(=O)O

> <MMDid>
11830

> <Molecular_Formula>
C6H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.069143

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   19.8863  -21.2416    0.0000 O   0  0
   21.0737  -20.5431    0.0000 C   0  0
   22.3309  -21.2416    0.0000 C   0  0
   23.5183  -20.5431    0.0000 C   0  0
   24.7057  -21.2416    0.0000 C   0  0
   25.9629  -20.5431    0.0000 O   0  0
   21.0737  -19.1462    0.0000 O   0  0
   22.3309  -22.6385    0.0000 N   0  0
   24.7057  -22.6385    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  2  0
  3  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C16433
CPD-302
L-ASPARTATE
DB02655

> <Synonyms>
Aspartate
 Aspartic acid
D-aspartate
L-aspartate
D-Aspartic Acid

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Aspartate

> <Canonical_Smiles>
NC(CC(=O)O)C(=O)O

> <MMDid>
11831

> <Molecular_Formula>
C4H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.037509

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   22.2823  -21.2697    0.0000 C   0  0
   23.4697  -20.5329    0.0000 C   0  0
   21.0482  -20.6089    0.0000 C   0  0
   22.3292  -22.6677    0.0000 N   0  0
   24.7038  -21.1937    0.0000 C   0  0
   23.4288  -19.1349    0.0000 C   0  0
   19.8902  -21.4042    0.0000 O   0  0
   21.0716  -19.2109    0.0000 O   0  0
   25.8970  -20.4568    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  5  9  1  0
M  END
> <Source_Id>
C16434
HMDB00557
ILE
DB01739

> <Synonyms>
Isoleucine
L-Alloisoleucine
L-isoleucine
Allo-Isoleucine

> <Source>
KEGG_Compound
HMDB
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Isoleucine

> <Canonical_Smiles>
CCC(C)C(N)C(=O)O

> <MMDid>
11832

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   23.0416  -21.0232    0.0000 C   0  0
   21.8327  -20.3282    0.0000 C   0  0
   25.1614  -21.0232    0.0000 C   0  0
   23.0416  -22.2436    0.0000 N   0  0
   20.6239  -21.0232    0.0000 O   0  0
   21.8327  -18.9266    0.0000 O   0  0
   25.1614  -22.2436    0.0000 C   0  0
   24.1044  -22.8568    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
M  END
> <Source_Id>
C16435
PRO
D-PROLINE
DB02853

> <Synonyms>
Proline
L-proline
D-proline
D-Proline

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Proline

> <Canonical_Smiles>
OC(=O)C1CCCN1

> <MMDid>
11833

> <Molecular_Formula>
C5H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.063329

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   22.8901  -21.2464    0.0000 C   0  0
   24.1067  -20.5504    0.0000 C   0  0
   21.6735  -20.5329    0.0000 C   0  0
   22.8843  -22.6502    0.0000 N   0  0
   25.3117  -21.2581    0.0000 C   0  0
   24.1126  -19.1525    0.0000 C   0  0
   20.4626  -21.2289    0.0000 O   0  0
   21.6793  -19.1407    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
M  END
> <Source_Id>
C16436
CPD-3642
VAL

> <Synonyms>
Valine
D-valine
L-valine

> <Source>
KEGG_Compound
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Valine

> <Canonical_Smiles>
CC(C)C(N)C(=O)O

> <MMDid>
11834

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   22.2958  -21.1340    0.0000 C   0  0
   23.5306  -20.5050    0.0000 C   0  0
   21.0376  -20.5050    0.0000 C   0  0
   22.2899  -22.6543    0.0000 N   0  0
   24.6840  -21.2563    0.0000 C   0  0
   19.8435  -21.2332    0.0000 O   0  0
   21.0376  -19.1362    0.0000 O   0  0
   25.9712  -20.6273    0.0000 N   0  0
   24.6840  -22.5670    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  2  0
M  END
> <Source_Id>
C16438
CPD-3633
ASN
DB03943

> <Synonyms>
Asparagine
D-asparagine
L-asparagine
D-Asparagine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Asparagine

> <Canonical_Smiles>
NC(CC(=O)N)C(=O)O

> <MMDid>
11835

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   22.2841  -21.1980    0.0000 C   0  0
   23.4780  -20.4992    0.0000 C   0  0
   21.0727  -20.4992    0.0000 C   0  0
   22.2665  -22.6947    0.0000 N   0  0
   24.6835  -21.1980    0.0000 C   0  0
   19.8730  -21.1980    0.0000 O   0  0
   21.0727  -19.1248    0.0000 O   0  0
   25.9414  -20.6332    0.0000 C   0  0
   24.7009  -22.5840    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C16439
LEU
DB00149
DB01746

> <Synonyms>
Leucine
L-leucine
L-Leucine
D-Leucine

> <Source>
KEGG_Compound
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Leucine

> <Canonical_Smiles>
CC(C)CC(N)C(=O)O

> <MMDid>
11836

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   21.0443  -21.2688    0.0000 C   0  0
   22.2595  -20.5910    0.0000 C   0  0
   19.8934  -20.5209    0.0000 C   0  0
   21.0852  -22.6768    0.0000 N   0  0
   23.4689  -21.3038    0.0000 C   0  0
   18.6666  -21.2046    0.0000 O   0  0
   19.8466  -19.1186    0.0000 O   0  0
   24.6960  -20.6202    0.0000 C   0  0
   25.9054  -21.3389    0.0000 C   0  0
   27.1323  -20.6552    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
C16440
LYS
CPD-219
DB03252

> <Synonyms>
Lysine
L-lysine
D-lysine
D-Lysine

> <Source>
KEGG_Compound
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Lysine

> <Canonical_Smiles>
NCCCCC(N)C(=O)O

> <MMDid>
11837

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   19.1800  -25.4100    0.0000 N   0  0
   19.1800  -26.8100    0.0000 C   0  0
   20.3700  -27.5100    0.0000 N   0  0
   21.6300  -26.8100    0.0000 C   0  0
   21.6300  -25.4100    0.0000 C   0  0
   20.3700  -24.7100    0.0000 C   0  0
   22.8200  -24.7100    0.0000 N   0  0
   24.0100  -25.4100    0.0000 C   0  0
   24.0100  -26.8100    0.0000 N   0  0
   20.3700  -23.3100    0.0000 N   0  0
   19.1800  -22.6100    0.0000 C   0  0
   19.1800  -21.2100    0.0000 C   0  0
   17.9900  -20.5100    0.0000 C   0  0
   16.8000  -21.2100    0.0000 C   0  0
   17.9900  -19.1100    0.0000 C   0  0
   15.6100  -20.5100    0.0000 O   0  0
   23.4500  -23.4500    0.0000 C   0  0
   23.4500  -22.0500    0.0000 C   0  0  1  0  0  0
   24.6400  -24.1500    0.0000 O   0  0
   25.9000  -23.4500    0.0000 C   0  0  1  0  0  0
   25.9000  -22.0500    0.0000 C   0  0  2  0  0  0
   24.6400  -21.3500    0.0000 C   0  0  2  0  0  0
   24.6400  -19.9500    0.0000 O   0  0
   27.1124  -24.1500    0.0000 C   0  0
   27.1066  -21.3400    0.0000 O   0  0
   22.2347  -21.3549    0.0000 O   0  0
   28.3249  -23.4500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
  7 17  1  6
 18 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 22  1  0
 22 23  1  1
 20 24  1  1
 21 25  1  6
 18 26  1  6
 24 27  1  0
M  END
> <Source_Id>
C16443

> <Synonyms>
trans-Zeatin-7-beta-D-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Zeatin-7-beta-D-glucoside

> <Canonical_Smiles>
C\C(=C\CNc1ncnc2ncn(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12)\CO

> <MMDid>
11838

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   18.6900  -17.5000    0.0000 C   0  0
   18.6900  -18.9000    0.0000 C   0  0
   19.9024  -19.6000    0.0000 C   0  0
   21.1149  -18.9000    0.0000 C   0  0
   21.1149  -17.5000    0.0000 C   0  0
   19.9024  -16.8000    0.0000 C   0  0
   22.3460  -16.7890    0.0000 C   0  0
   23.5512  -17.4847    0.0000 C   0  0
   24.7635  -16.7846    0.0000 C   0  0
   24.7635  -15.3846    0.0000 C   0  0
   23.5583  -14.6889    0.0000 C   0  0
   22.3459  -15.3890    0.0000 C   0  0
   25.9814  -14.6812    0.0000 N   0  0
   17.4776  -19.6000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
  2 14  1  0
M  END
> <Source_Id>
C16444

> <Synonyms>
Benzidine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Benzidine

> <Canonical_Smiles>
Nc1ccc(cc1)c2ccc(N)cc2

> <MMDid>
11839

> <Molecular_Formula>
C12H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.100048

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   40.8059  -23.3774    0.0000 N   0  0
   39.5460  -23.0274    0.0000 C   0  0
   40.1060  -25.3372    0.0000 C   0  0  2  0  0  0
   41.6458  -22.3275    0.0000 C   0  0
   39.5460  -21.6275    0.0000 C   0  0
   38.3562  -23.6573    0.0000 N   0  0
   38.9860  -24.4972    0.0000 O   0  0
   39.6860  -26.5970    0.0000 C   0  0  1  0  0  0
   40.8059  -21.2076    0.0000 N   0  0
   38.3562  -20.9276    0.0000 C   0  0
   37.1663  -23.0274    0.0000 C   0  0
   37.8663  -25.3372    0.0000 C   0  0  1  0  0  0
   38.2862  -26.5970    0.0000 C   0  0  1  0  0  0
   40.5259  -27.7168    0.0000 O   0  0
   37.1663  -21.6275    0.0000 N   0  0
   38.2862  -19.5978    0.0000 N   0  0
   36.5364  -24.1472    0.0000 C   0  0
   37.5163  -27.7168    0.0000 O   0  0
   37.1663  -18.8979    0.0000 C   0  0
   35.5564  -25.1271    0.0000 O   0  0
   35.9764  -19.5978    0.0000 C   0  0
   34.2266  -25.1271    0.0000 P   0  0
   34.7866  -18.8979    0.0000 C   0  0
   32.8267  -25.1271    0.0000 O   0  0
   34.2266  -26.4570    0.0000 O   0  0
   34.2266  -23.7972    0.0000 O   0  0
   33.5967  -19.5978    0.0000 C   0  0
   34.7866  -17.5680    0.0000 C   0  0
   33.5843  -16.8739    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 28 29  1  0
M  END
> <Source_Id>
C16445

> <Synonyms>
Dihydrozeatin riboside monophosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrozeatin riboside monophosphate

> <Canonical_Smiles>
CC(CO)CCNc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
11840

> <Molecular_Formula>
C15H24N5O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.136252

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
   13.7900  -18.6200    0.0000 C   0  0
   13.7900  -20.0200    0.0000 C   0  0
   15.0024  -20.7200    0.0000 C   0  0
   16.2149  -20.0200    0.0000 C   0  0
   16.2149  -18.6200    0.0000 C   0  0
   15.0024  -17.9200    0.0000 C   0  0
   17.4273  -20.7200    0.0000 C   0  0
   18.6397  -20.0200    0.0000 C   0  0
   18.6397  -18.6200    0.0000 C   0  0
   17.4273  -17.9200    0.0000 C   0  0
   19.8373  -17.9285    0.0000 N   0  0
   21.0256  -18.6145    0.0000 C   0  0
   19.8374  -16.5203    0.0000 C   0  0
   21.0293  -15.8320    0.0000 C   0  0
   22.2146  -16.5163    0.0000 Cl  0  0
   22.2164  -17.9269    0.0000 C   0  0
   23.4060  -18.6137    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
M  END
> <Source_Id>
C16446

> <Synonyms>
Chlornaphazine
 N,N-Bis(2-chloroethyl)-2-naphthylamine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Chlornaphazine

> <Canonical_Smiles>
ClCCN(CCCl)c1ccc2ccccc2c1

> <MMDid>
11841

> <Molecular_Formula>
C14H15Cl2N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.05815442

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
   40.8059  -23.3774    0.0000 N   0  0
   39.5460  -23.0274    0.0000 C   0  0
   40.1060  -25.3372    0.0000 C   0  0  2  0  0  0
   41.6458  -22.3275    0.0000 C   0  0
   39.5460  -21.6275    0.0000 C   0  0
   38.3562  -23.6573    0.0000 N   0  0
   38.9860  -24.4972    0.0000 O   0  0
   39.6860  -26.5970    0.0000 C   0  0  1  0  0  0
   40.8059  -21.2076    0.0000 N   0  0
   38.3562  -20.9276    0.0000 C   0  0
   37.1663  -23.0274    0.0000 C   0  0
   37.8663  -25.3372    0.0000 C   0  0  1  0  0  0
   38.2862  -26.5970    0.0000 C   0  0  1  0  0  0
   40.5259  -27.7168    0.0000 O   0  0
   37.1663  -21.6275    0.0000 N   0  0
   38.2862  -19.5978    0.0000 N   0  0
   36.5364  -24.1472    0.0000 C   0  0
   37.5163  -27.7168    0.0000 O   0  0
   37.1663  -18.8979    0.0000 C   0  0
   35.5564  -25.1271    0.0000 O   0  0
   35.9764  -19.5978    0.0000 C   0  0
   34.7866  -18.8979    0.0000 C   0  0
   33.5967  -19.5978    0.0000 C   0  0
   34.7866  -17.5680    0.0000 C   0  0
   33.5843  -16.8739    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 16 19  1  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 24 25  1  0
M  END
> <Source_Id>
C16447

> <Synonyms>
Dihydrozeatin riboside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrozeatin riboside

> <Canonical_Smiles>
CC(CO)CCNc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
11842

> <Molecular_Formula>
C15H23N5O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.16992

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   35.8838  -19.4214    0.0000 C   0  0  2  0  0  0
   36.5712  -18.1841    0.0000 O   0  0
   34.5090  -19.4214    0.0000 C   0  0  1  0  0  0
   35.8838  -17.0155    0.0000 C   0  0  1  0  0  0
   33.8217  -18.1841    0.0000 C   0  0  2  0  0  0
   33.8217  -20.5899    0.0000 O   0  0
   34.5090  -17.0155    0.0000 C   0  0  2  0  0  0
   36.5712  -15.8470    0.0000 C   0  0
   32.4469  -18.2528    0.0000 O   0  0
   33.8217  -15.8470    0.0000 O   0  0
   35.8838  -14.6785    0.0000 O   0  0
   39.5957  -27.8074    0.0000 C   0  0
   39.5957  -29.1822    0.0000 C   0  0
   40.7642  -27.1200    0.0000 C   0  0
   38.2896  -27.3262    0.0000 N   0  0
   38.2896  -29.5946    0.0000 N   0  0
   40.7642  -29.8695    0.0000 N   0  0
   42.0015  -27.8074    0.0000 N   0  0
   40.7642  -25.7453    0.0000 N   0  0
   37.4648  -28.4948    0.0000 C   0  0
   42.0015  -29.1822    0.0000 C   0  0
   39.5957  -25.0579    0.0000 C   0  0
   39.5957  -23.6831    0.0000 C   0  0
   38.4271  -22.9957    0.0000 C   0  0
   37.1898  -23.6831    0.0000 C   0  0
   38.4271  -21.6210    0.0000 C   0  0
   37.2586  -20.9336    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  6
  4  7  1  0
  4  8  1  1
  5  9  1  1
  7 10  1  6
  8 11  1  0
  5  7  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  2  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 16 20  1  0
 18 21  1  0
 26 27  1  0
  1 27  1  1
M  END
> <Source_Id>
C16448

> <Synonyms>
Dihydrozeatin-O-glucoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dihydrozeatin-O-glucoside

> <Canonical_Smiles>
CC(CCNc1ncnc2[nH]cnc12)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

> <MMDid>
11843

> <Molecular_Formula>
C16H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.180485

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   13.0900  -16.1700    0.0000 C   0  0
   14.3024  -16.8700    0.0000 C   0  0
   15.5149  -16.1700    0.0000 C   0  0
   16.7273  -16.8700    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
M  END
> <Source_Id>
C16450

> <Synonyms>
1,3-Butadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-Butadiene

> <Canonical_Smiles>
C=CC=C

> <MMDid>
11844

> <Molecular_Formula>
C4H6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
54.04695

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   14.1400   -9.1000    0.0000 C   0  0
   14.1400  -10.5000    0.0000 C   0  0
   15.3524  -11.2000    0.0000 N   0  0
   16.5649  -10.5000    0.0000 C   0  0
   16.5649   -9.1000    0.0000 C   0  0
   15.3524   -8.4000    0.0000 C   0  0
   17.7960   -8.3890    0.0000 C   0  0
   19.0656   -8.9542    0.0000 N   0  0
   19.9955   -7.9213    0.0000 C   0  0
   19.3006   -6.7178    0.0000 C   0  0
   17.9412   -7.0068    0.0000 C   0  0
   19.3568  -10.3237    0.0000 N   0  0
   20.7076  -10.7632    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  8 12  1  0
 12 13  2  0
M  END
> <Source_Id>
C16452

> <Synonyms>
N'-Nitrosonornicotine
 NNN

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N'-Nitrosonornicotine

> <Canonical_Smiles>
O=NN1CCCC1c2cccnc2

> <MMDid>
11845

> <Molecular_Formula>
C9H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.090212

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    8.4000  -19.8100    0.0000 N   0  0
    8.4000  -21.2100    0.0000 C   0  0
    9.6124  -21.9100    0.0000 C   0  0
   10.8249  -21.2100    0.0000 C   0  0
   10.8249  -19.8100    0.0000 C   0  0
    9.6124  -19.1100    0.0000 C   0  0
   12.0624  -19.1100    0.0000 C   0  0
   13.2749  -19.8100    0.0000 C   0  0
   14.4873  -19.1100    0.0000 C   0  0
   15.6997  -19.8100    0.0000 C   0  0
   16.9122  -19.1100    0.0000 N   0  0
   18.1246  -19.8100    0.0000 C   0  0
   12.0686  -17.7103    0.0000 O   0  0
   16.9122  -17.7103    0.0000 N   0  0
   18.1454  -16.9980    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
 11 14  1  0
 14 15  2  0
M  END
> <Source_Id>
C16453

> <Synonyms>
NNK (carcinogen)
 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NNK (carcinogen)

> <Canonical_Smiles>
CN(CCCC(=O)c1cccnc1)N=O

> <MMDid>
11846

> <Molecular_Formula>
C10H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.100777

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   17.9200  -17.9900    0.0000 Rn  0  0
M  ISO  1   1 222
M  END
> <Source_Id>
C16454

> <Synonyms>
Radon-222

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Radon-222

> <Canonical_Smiles>
[222Rn]

> <MMDid>
11847

> <Molecular_Formula>
Rn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
1

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
0

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   14.2100  -17.2200    0.0000 Ra  0  0
M  ISO  1   1 224
M  END
> <Source_Id>
C16455

> <Synonyms>
Radium-224

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Radium-224

> <Canonical_Smiles>
[224Ra]

> <MMDid>
11848

> <Molecular_Formula>
Ra

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
1

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
0

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   18.4100  -14.5600    0.0000 Ra  0  0
M  ISO  1   1 226
M  END
> <Source_Id>
C16456

> <Synonyms>
Radium-226

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Radium-226

> <Canonical_Smiles>
[226Ra]

> <MMDid>
11849

> <Molecular_Formula>
Ra

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
1

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
0

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   19.4600  -19.8100    0.0000 Ra  0  0
M  ISO  1   1 228
M  END
> <Source_Id>
C16457

> <Synonyms>
Radium-228

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Radium-228

> <Canonical_Smiles>
[228Ra]

> <MMDid>
11850

> <Molecular_Formula>
Ra

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
1

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
0

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
   21.7700  -13.5100    0.0000 Si  0  0
   23.1700  -13.5100    0.0000 O   0  0
   20.3700  -13.5100    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Source_Id>
C16459
D05839
D06521
D06522

> <Synonyms>
Crystalline silica
 Quartz
Siliceous earth, purified (NF)
Silicon dioxide (NF)
 Silica gel
Silicon dioxide, colloidal (NF)
 Silica

> <Source>
KEGG_Compound
KEGG_Drug
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
Crystalline silica

> <Canonical_Smiles>
O=[Si]=O

> <MMDid>
11851

> <Molecular_Formula>
O2Si

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.966757

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   11.1300  -16.8700    0.0000 Be  0  0
M  END
> <Source_Id>
C16460
HMDB02387

> <Synonyms>
Beryllium
Beryllium

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Beryllium

> <Canonical_Smiles>
[BeH2]

> <MMDid>
11852

> <Molecular_Formula>
BeH2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
1

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
11.0278321

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   22.1428  -23.8005    0.0000 C   0  0
   23.3553  -23.1004    0.0000 C   0  0
   24.5677  -23.8005    0.0000 C   0  0
   25.7802  -23.1004    0.0000 C   0  0
   26.9927  -23.8005    0.0000 C   0  0
   28.2052  -23.1004    0.0000 C   0  0
   29.4176  -23.8005    0.0000 C   0  0
   30.6301  -23.1004    0.0000 C   0  0
   31.8426  -23.8005    0.0000 O   0  0
   23.3553  -21.7006    0.0000 C   0  0
   28.2052  -21.7004    0.0000 C   0  0
   30.6301  -21.7007    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
  6 11  1  0
  8 12  2  0
M  END
> <Source_Id>
C16461

> <Synonyms>
Geranic acid
 3,7-Dimethylocta-2,6-dienoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Geranic acid

> <Canonical_Smiles>
CC(=CCC\C(=C\C(=O)O)\C)C

> <MMDid>
11853

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   28.1686  -23.1000    0.0000 C   0  0
   26.9558  -23.8057    0.0000 C   0  0
   29.3816  -23.7997    0.0000 C   0  0
   28.1686  -21.7005    0.0000 C   0  0
   25.7487  -23.1117    0.0000 C   0  0
   30.5944  -23.0942    0.0000 C   0  0
   24.5416  -23.8114    0.0000 C   0  0
   31.8074  -23.7940    0.0000 O   0  0
   23.3288  -23.1176    0.0000 C   0  0
   22.1158  -23.8231    0.0000 C   0  0
   23.3288  -21.7121    0.0000 C   0  0
   30.5919  -21.7000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
  6 12  1  0
M  END
> <Source_Id>
C16462
LMFA01020104

> <Synonyms>
Citronellate
 Citronellic acid
 3,7-Dimethyl-6-octenoic acid
LMFA01020104

> <Source>
KEGG_Compound
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Citronellate

> <Canonical_Smiles>
CC(CCC=C(C)C)CC(=O)O

> <MMDid>
11854

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 46 52  0  0  1  0            999 V2000
   27.2300  -11.6200    0.0000 C   0  0
   26.1800  -10.9200    0.0000 N   0  0
   28.4900  -10.7100    0.0000 C   0  0
   27.3700  -13.0900    0.0000 N   0  0
   24.9200  -11.3400    0.0000 C   0  0  2  0  0  0
   26.6700   -9.5200    0.0000 C   0  0
   28.1400   -9.5200    0.0000 N   0  0
   29.7500  -11.2700    0.0000 C   0  0
   28.7000  -13.6500    0.0000 C   0  0
   23.7300  -10.4300    0.0000 O   0  0
   24.4300  -12.6000    0.0000 C   0  0  1  0  0  0
   29.8900  -12.7400    0.0000 N   0  0
   30.8700  -10.4300    0.0000 O   0  0
   28.7000  -15.0500    0.0000 N   0  0
   22.6800  -11.2700    0.0000 C   0  0  1  0  0  0
   23.1000  -12.6000    0.0000 C   0  0  1  0  0  0
   25.2700  -13.7200    0.0000 O   0  0
   21.3500  -10.8500    0.0000 C   0  0
   22.6100  -13.8600    0.0000 O   0  0
   20.3000  -11.7600    0.0000 O   0  0
   18.9000  -11.7600    0.0000 P   0  0
   17.5000  -11.7600    0.0000 O   0  0
   18.9000  -10.3600    0.0000 O   0  0
   14.2800  -15.4000    0.0000 C   0  0
   15.3300  -16.1000    0.0000 N   0  0
   13.0200  -16.3100    0.0000 C   0  0
   14.1400  -13.9300    0.0000 N   0  0
   16.5900  -15.6800    0.0000 C   0  0  2  0  0  0
   14.8400  -17.5000    0.0000 C   0  0
   13.3700  -17.5000    0.0000 N   0  0
   11.7600  -15.7500    0.0000 C   0  0
   12.8100  -13.3700    0.0000 C   0  0
   17.7800  -16.5900    0.0000 O   0  0
   17.0100  -14.4200    0.0000 C   0  0  1  0  0  0
   11.6200  -14.2800    0.0000 N   0  0
   10.6400  -16.5900    0.0000 O   0  0
   12.8100  -11.9700    0.0000 N   0  0
   18.8300  -15.7500    0.0000 C   0  0  1  0  0  0
   18.4100  -14.4200    0.0000 C   0  0  1  0  0  0
   16.2400  -13.3000    0.0000 O   0  0
   20.1600  -16.1700    0.0000 C   0  0
   18.9000  -13.1600    0.0000 O   0  0
   21.2100  -15.2600    0.0000 O   0  0
   22.6100  -15.2600    0.0000 P   0  0
   24.0100  -15.2600    0.0000 O   0  0
   22.6100  -16.6600    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  6
 15 18  1  1
 16 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  6  7  2  0
  9 12  1  0
 15 16  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 28 25  1  1
 25 29  1  0
 26 30  1  0
 26 31  1  0
 27 32  2  0
 28 33  1  0
 28 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  1  6
 38 41  1  1
 39 42  1  6
 41 43  1  0
 43 44  1  0
 44 19  1  0
 44 45  1  0
 44 46  2  0
 29 30  2  0
 32 35  1  0
 38 39  1  0
 21 42  1  0
M  END
> <Source_Id>
C16463

> <Synonyms>
3',5'-Cyclic diGMP
 cdiGMP
 3',5'-Cyclic diguanylic acid
 Bis-(3',5')-cyclic diGMP

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-Cyclic diGMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)C(=O)N1

> <MMDid>
11855

> <Molecular_Formula>
C20H24N10O14P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.094874

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   20.8536  -18.4437    0.0000 N   0  0
   20.3262  -20.6583    0.0000 C   0  0  2  0  0  0
   18.6273  -18.4437    0.0000 C   0  0
   20.8594  -17.1608    0.0000 C   0  0
   19.2719  -19.8966    0.0000 O   0  0
   19.9397  -21.8592    0.0000 C   0  0  1  0  0  0
   18.6273  -17.1608    0.0000 C   0  0
   17.5084  -19.0998    0.0000 N   0  0
   19.7464  -16.5105    0.0000 N   0  0
   18.2348  -20.6406    0.0000 C   0  0  1  0  0  0
   18.6390  -21.8592    0.0000 C   0  0  1  0  0  0
   20.6195  -22.7444    0.0000 O   0  0
   17.5084  -16.5222    0.0000 C   0  0
   16.4069  -18.4437    0.0000 C   0  0
   17.0456  -20.2656    0.0000 C   0  0
   17.9888  -22.7731    0.0000 O   0  0
   16.4069  -17.1608    0.0000 N   0  0
   17.5084  -15.3151    0.0000 N   0  0
   15.3697  -21.1618    0.0000 O   0  0
   16.6354  -22.7614    0.0000 P   0  0
   13.2670  -21.1151    0.0000 P   0  0
   16.6592  -21.4787    0.0000 O   0  0
   15.4577  -22.7208    0.0000 O   0  0
   16.6937  -24.0444    0.0000 O   0  0
   13.2670  -23.8801    0.0000 O   0  0
   13.2787  -19.7563    0.0000 O   0  0
   12.0597  -21.1618    0.0000 O   0  0
   13.2727  -26.5512    0.0000 P   0  0
   14.6027  -26.5220    0.0000 O   0  0
   13.3252  -28.0568    0.0000 O   0  0
   11.9956  -26.5278    0.0000 O   0  0
   15.6981  -25.8891    0.0000 C   0  0
   16.8053  -26.5220    0.0000 C   0  0
   17.9068  -25.8891    0.0000 C   0  0
   16.7878  -27.6584    0.0000 C   0  0
   16.7761  -25.2796    0.0000 C   0  0
   19.0140  -26.5220    0.0000 C   0  0
   17.9068  -24.8220    0.0000 O   0  0
   20.1154  -25.8891    0.0000 N   0  0
   19.0140  -27.7291    0.0000 O   0  0
   21.2168  -26.5220    0.0000 C   0  0
   22.3240  -25.8891    0.0000 C   0  0
   23.4254  -26.5220    0.0000 C   0  0
   24.5269  -25.8891    0.0000 N   0  0
   23.4254  -27.7991    0.0000 O   0  0
   25.6341  -26.5220    0.0000 C   0  0
   26.7355  -25.8834    0.0000 C   0  0
   27.8367  -26.5220    0.0000 S   0  0
   29.0643  -25.8161    0.0000 C   0  0
   30.2707  -26.5155    0.0000 C   0  0
   29.0667  -24.4301    0.0000 O   0  0
   31.4550  -25.8345    0.0000 C   0  0
   32.6454  -26.5248    0.0000 C   0  0
   33.8377  -25.8392    0.0000 C   0  0
   35.0241  -26.5271    0.0000 C   0  0
   36.2184  -25.8404    0.0000 C   0  0
   37.4038  -26.5277    0.0000 C   0  0
   31.4577  -24.4303    0.0000 C   0  0
   36.2211  -24.4303    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 52 58  1  0
 56 59  1  0
M  END
> <Source_Id>
C16464

> <Synonyms>
Citronellyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Citronellyl-CoA

> <Canonical_Smiles>
CC(CCC=C(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
11856

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   16.5200  -28.4900    0.0000 N   0  0
   15.9600  -30.7300    0.0000 C   0  0  2  0  0  0
   14.2800  -28.4900    0.0000 C   0  0
   16.5200  -27.2300    0.0000 C   0  0
   14.9100  -29.9600    0.0000 O   0  0
   15.6100  -31.9200    0.0000 C   0  0  1  0  0  0
   14.2800  -27.2300    0.0000 C   0  0
   13.1600  -29.1900    0.0000 N   0  0
   15.4000  -26.6000    0.0000 N   0  0
   13.8600  -30.7300    0.0000 C   0  0  1  0  0  0
   14.2800  -31.9200    0.0000 C   0  0  1  0  0  0
   16.3100  -32.8300    0.0000 O   0  0
   13.1600  -26.6000    0.0000 C   0  0
   12.0400  -28.4900    0.0000 C   0  0
   12.7400  -30.3800    0.0000 C   0  0
   13.6500  -32.8300    0.0000 O   0  0
   12.0400  -27.2300    0.0000 N   0  0
   13.1600  -25.4100    0.0000 N   0  0
   11.0600  -31.2200    0.0000 O   0  0
   12.3200  -32.8300    0.0000 P   0  0
    8.9600  -31.2200    0.0000 P   0  0
   12.3200  -31.5700    0.0000 O   0  0
   11.1300  -32.8300    0.0000 O   0  0
   12.3200  -34.0900    0.0000 O   0  0
    8.9600  -33.9500    0.0000 O   0  0
    8.9600  -29.8200    0.0000 O   0  0
    7.7000  -31.2200    0.0000 O   0  0
    8.9600  -36.6100    0.0000 P   0  0
   10.2900  -36.6100    0.0000 O   0  0
    8.9600  -38.1500    0.0000 O   0  0
    7.6300  -36.6100    0.0000 O   0  0
   11.3400  -35.9800    0.0000 C   0  0
   12.4600  -36.6100    0.0000 C   0  0
   13.5800  -35.9800    0.0000 C   0  0
   12.4600  -37.7300    0.0000 C   0  0
   12.4600  -35.3500    0.0000 C   0  0
   14.7000  -36.6100    0.0000 C   0  0
   13.5800  -34.9300    0.0000 O   0  0
   15.7500  -35.9800    0.0000 N   0  0
   14.7000  -37.8000    0.0000 O   0  0
   16.8700  -36.6100    0.0000 C   0  0
   17.9900  -35.9800    0.0000 C   0  0
   19.1100  -36.6100    0.0000 C   0  0
   20.1600  -35.9800    0.0000 N   0  0
   19.1100  -37.8700    0.0000 O   0  0
   21.2800  -36.6100    0.0000 C   0  0
   22.4000  -35.9800    0.0000 C   0  0
   23.5200  -36.6100    0.0000 S   0  0
   33.7400  -36.4000    0.0000 C   0  0
   32.5500  -35.7000    0.0000 C   0  0
   31.2900  -36.4000    0.0000 C   0  0
   30.1000  -35.7000    0.0000 C   0  0
   28.9100  -36.4000    0.0000 C   0  0
   27.6500  -35.7000    0.0000 C   0  0
   26.4600  -36.4000    0.0000 C   0  0
   25.2700  -35.7000    0.0000 C   0  0
   32.5500  -34.3000    0.0000 C   0  0
   27.6500  -34.3000    0.0000 C   0  0
   25.2700  -34.3000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 50 57  1  0
 54 58  1  0
 56 59  2  0
 48 56  1  0
M  END
> <Source_Id>
C16465

> <Synonyms>
trans-Geranyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-Geranyl-CoA

> <Canonical_Smiles>
CC(=CCC\C(=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)\C)C

> <MMDid>
11857

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   24.0120  -19.5852    0.0000 N   0  0
   23.4726  -21.8303    0.0000 C   0  0  2  0  0  0
   21.7399  -19.5852    0.0000 C   0  0
   24.0120  -18.2637    0.0000 C   0  0
   22.4008  -21.0549    0.0000 O   0  0
   23.0815  -23.0573    0.0000 C   0  0  1  0  0  0
   21.7399  -18.2637    0.0000 C   0  0
   20.6073  -20.2392    0.0000 N   0  0
   22.8794  -17.6031    0.0000 N   0  0
   21.3423  -21.8168    0.0000 C   0  0  1  0  0  0
   21.7534  -23.0573    0.0000 C   0  0  1  0  0  0
   23.8435  -24.1023    0.0000 O   0  0
   20.6073  -17.6234    0.0000 C   0  0
   19.4816  -19.5852    0.0000 C   0  0
   20.1287  -21.4392    0.0000 C   0  0
   21.0928  -23.9876    0.0000 O   0  0
   19.4816  -18.2637    0.0000 N   0  0
   20.6007  -16.3289    0.0000 N   0  0
   18.3556  -22.3453    0.0000 O   0  0
   19.7107  -23.9809    0.0000 P   0  0
   16.2859  -22.2954    0.0000 P   0  0
   19.7486  -22.7470    0.0000 O   0  0
   18.4432  -24.0010    0.0000 O   0  0
   19.7672  -25.2821    0.0000 O   0  0
   16.2859  -25.0461    0.0000 O   0  0
   16.2925  -20.9874    0.0000 O   0  0
   14.9779  -22.3453    0.0000 O   0  0
   16.2925  -27.6888    0.0000 P   0  0
   17.6410  -27.7318    0.0000 O   0  0
   16.3356  -29.2259    0.0000 O   0  0
   14.9847  -27.7318    0.0000 O   0  0
   18.7601  -27.0147    0.0000 C   0  0
   19.8861  -27.6618    0.0000 C   0  0
   21.0052  -27.0147    0.0000 C   0  0
   19.9062  -28.8687    0.0000 C   0  0
   19.8657  -26.3202    0.0000 C   0  0
   22.1310  -27.6618    0.0000 C   0  0
   21.0052  -25.7136    0.0000 O   0  0
   23.2569  -27.0147    0.0000 N   0  0
   22.1310  -28.9563    0.0000 O   0  0
   24.3760  -27.6618    0.0000 C   0  0
   25.5020  -27.0147    0.0000 C   0  0
   26.6278  -27.6618    0.0000 C   0  0
   27.7469  -27.0147    0.0000 N   0  0
   26.6278  -28.9563    0.0000 O   0  0
   28.8728  -27.6618    0.0000 C   0  0
   29.9988  -27.0147    0.0000 C   0  0
   31.1179  -27.6618    0.0000 S   0  0
   32.2505  -27.0147    0.0000 C   0  0
   33.3630  -27.6618    0.0000 C   0  0
   32.2505  -25.7136    0.0000 O   0  0
   34.6024  -26.9500    0.0000 C   0  0
   35.8149  -27.6500    0.0000 C   0  0
   37.0273  -26.9500    0.0000 C   0  0
   38.2397  -27.6500    0.0000 C   0  0
   39.4522  -26.9500    0.0000 C   0  0
   40.6646  -27.6500    0.0000 C   0  0
   34.6040  -25.5502    0.0000 O   0  0
   39.4522  -25.5503    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 52 58  2  0
 56 59  1  0
M  END
> <Source_Id>
C16466

> <Synonyms>
7-Methyl-3-oxo-6-octenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-Methyl-3-oxo-6-octenoyl-CoA

> <Canonical_Smiles>
CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
11858

> <Molecular_Formula>
C30H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.198945

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
   23.1720  -19.5852    0.0000 N   0  0
   22.6326  -21.8303    0.0000 C   0  0  2  0  0  0
   20.8999  -19.5852    0.0000 C   0  0
   23.1720  -18.2637    0.0000 C   0  0
   21.5608  -21.0549    0.0000 O   0  0
   22.2415  -23.0573    0.0000 C   0  0  1  0  0  0
   20.8999  -18.2637    0.0000 C   0  0
   19.7673  -20.2392    0.0000 N   0  0
   22.0394  -17.6031    0.0000 N   0  0
   20.5023  -21.8168    0.0000 C   0  0  1  0  0  0
   20.9134  -23.0573    0.0000 C   0  0  1  0  0  0
   23.0035  -24.1023    0.0000 O   0  0
   19.7673  -17.6234    0.0000 C   0  0
   18.6416  -19.5852    0.0000 C   0  0
   19.2887  -21.4392    0.0000 C   0  0
   20.2528  -23.9876    0.0000 O   0  0
   18.6416  -18.2637    0.0000 N   0  0
   19.7607  -16.3289    0.0000 N   0  0
   17.5156  -22.3453    0.0000 O   0  0
   18.8707  -23.9809    0.0000 P   0  0
   15.4459  -22.2954    0.0000 P   0  0
   18.9086  -22.7470    0.0000 O   0  0
   17.6032  -24.0010    0.0000 O   0  0
   18.9272  -25.2821    0.0000 O   0  0
   15.4459  -25.0461    0.0000 O   0  0
   15.4525  -20.9874    0.0000 O   0  0
   14.1379  -22.3453    0.0000 O   0  0
   15.4525  -27.6888    0.0000 P   0  0
   16.8010  -27.7318    0.0000 O   0  0
   15.4956  -29.2259    0.0000 O   0  0
   14.1447  -27.7318    0.0000 O   0  0
   17.9201  -27.0147    0.0000 C   0  0
   19.0461  -27.6618    0.0000 C   0  0
   20.1652  -27.0147    0.0000 C   0  0
   19.0662  -28.8687    0.0000 C   0  0
   19.0257  -26.3202    0.0000 C   0  0
   21.2910  -27.6618    0.0000 C   0  0
   20.1652  -25.7136    0.0000 O   0  0
   22.4169  -27.0147    0.0000 N   0  0
   21.2910  -28.9563    0.0000 O   0  0
   23.5360  -27.6618    0.0000 C   0  0
   24.6620  -27.0147    0.0000 C   0  0
   25.7878  -27.6618    0.0000 C   0  0
   26.9069  -27.0147    0.0000 N   0  0
   25.7878  -28.9563    0.0000 O   0  0
   28.0328  -27.6618    0.0000 C   0  0
   29.1588  -27.0147    0.0000 C   0  0
   30.2779  -27.6618    0.0000 S   0  0
   31.4105  -27.0147    0.0000 C   0  0
   32.5230  -27.6618    0.0000 C   0  0
   31.4105  -25.7136    0.0000 O   0  0
   33.7624  -26.9500    0.0000 C   0  0
   34.9749  -27.6500    0.0000 C   0  0
   36.1873  -26.9500    0.0000 C   0  0
   37.3997  -27.6500    0.0000 C   0  0
   36.1873  -25.5500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 50 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
M  END
> <Source_Id>
C16468

> <Synonyms>
(2E)-5-Methylhexa-2,4-dienoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2E)-5-Methylhexa-2,4-dienoyl-CoA

> <Canonical_Smiles>
CC(=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
11859

> <Molecular_Formula>
C28H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.17273

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   24.3620  -19.5852    0.0000 N   0  0
   23.8226  -21.8303    0.0000 C   0  0  2  0  0  0
   22.0899  -19.5852    0.0000 C   0  0
   24.3620  -18.2637    0.0000 C   0  0
   22.7508  -21.0549    0.0000 O   0  0
   23.4315  -23.0573    0.0000 C   0  0  1  0  0  0
   22.0899  -18.2637    0.0000 C   0  0
   20.9573  -20.2392    0.0000 N   0  0
   23.2294  -17.6031    0.0000 N   0  0
   21.6923  -21.8168    0.0000 C   0  0  1  0  0  0
   22.1034  -23.0573    0.0000 C   0  0  1  0  0  0
   24.1935  -24.1023    0.0000 O   0  0
   20.9573  -17.6234    0.0000 C   0  0
   19.8316  -19.5852    0.0000 C   0  0
   20.4787  -21.4392    0.0000 C   0  0
   21.4428  -23.9876    0.0000 O   0  0
   19.8316  -18.2637    0.0000 N   0  0
   20.9507  -16.3289    0.0000 N   0  0
   18.7056  -22.3453    0.0000 O   0  0
   20.0607  -23.9809    0.0000 P   0  0
   16.6359  -22.2954    0.0000 P   0  0
   20.0986  -22.7470    0.0000 O   0  0
   18.7932  -24.0010    0.0000 O   0  0
   20.1172  -25.2821    0.0000 O   0  0
   16.6359  -25.0461    0.0000 O   0  0
   16.6425  -20.9874    0.0000 O   0  0
   15.3279  -22.3453    0.0000 O   0  0
   16.6425  -27.6888    0.0000 P   0  0
   17.9910  -27.7318    0.0000 O   0  0
   16.6856  -29.2259    0.0000 O   0  0
   15.3347  -27.7318    0.0000 O   0  0
   19.1101  -27.0147    0.0000 C   0  0
   20.2361  -27.6618    0.0000 C   0  0
   21.3552  -27.0147    0.0000 C   0  0
   20.2562  -28.8687    0.0000 C   0  0
   20.2157  -26.3202    0.0000 C   0  0
   22.4810  -27.6618    0.0000 C   0  0
   21.3552  -25.7136    0.0000 O   0  0
   23.6069  -27.0147    0.0000 N   0  0
   22.4810  -28.9563    0.0000 O   0  0
   24.7260  -27.6618    0.0000 C   0  0
   25.8520  -27.0147    0.0000 C   0  0
   26.9778  -27.6618    0.0000 C   0  0
   28.0969  -27.0147    0.0000 N   0  0
   26.9778  -28.9563    0.0000 O   0  0
   29.2228  -27.6618    0.0000 C   0  0
   30.3488  -27.0147    0.0000 C   0  0
   31.4679  -27.6618    0.0000 S   0  0
   32.6005  -27.0147    0.0000 C   0  0
   33.7130  -27.6618    0.0000 C   0  0
   32.6005  -25.7136    0.0000 O   0  0
   34.9524  -26.9500    0.0000 C   0  0
   36.1649  -27.6500    0.0000 C   0  0
   37.3773  -26.9500    0.0000 C   0  0
   38.5897  -27.6500    0.0000 C   0  0
   37.3773  -25.5500    0.0000 C   0  0
   34.9540  -25.5502    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 52 57  1  0
M  END
> <Source_Id>
C16469

> <Synonyms>
3-Hydroxy-5-methylhex-4-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Hydroxy-5-methylhex-4-enoyl-CoA

> <Canonical_Smiles>
CC(=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
11860

> <Molecular_Formula>
C28H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.183295

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
   24.3620  -19.5852    0.0000 N   0  0
   23.8226  -21.8303    0.0000 C   0  0  2  0  0  0
   22.0899  -19.5852    0.0000 C   0  0
   24.3620  -18.2637    0.0000 C   0  0
   22.7508  -21.0549    0.0000 O   0  0
   23.4315  -23.0573    0.0000 C   0  0  1  0  0  0
   22.0899  -18.2637    0.0000 C   0  0
   20.9573  -20.2392    0.0000 N   0  0
   23.2294  -17.6031    0.0000 N   0  0
   21.6923  -21.8168    0.0000 C   0  0  1  0  0  0
   22.1034  -23.0573    0.0000 C   0  0  1  0  0  0
   24.1935  -24.1023    0.0000 O   0  0
   20.9573  -17.6234    0.0000 C   0  0
   19.8316  -19.5852    0.0000 C   0  0
   20.4787  -21.4392    0.0000 C   0  0
   21.4428  -23.9876    0.0000 O   0  0
   19.8316  -18.2637    0.0000 N   0  0
   20.9507  -16.3289    0.0000 N   0  0
   18.7056  -22.3453    0.0000 O   0  0
   20.0607  -23.9809    0.0000 P   0  0
   16.6359  -22.2954    0.0000 P   0  0
   20.0986  -22.7470    0.0000 O   0  0
   18.7932  -24.0010    0.0000 O   0  0
   20.1172  -25.2821    0.0000 O   0  0
   16.6359  -25.0461    0.0000 O   0  0
   16.6425  -20.9874    0.0000 O   0  0
   15.3279  -22.3453    0.0000 O   0  0
   16.6425  -27.6888    0.0000 P   0  0
   17.9910  -27.7318    0.0000 O   0  0
   16.6856  -29.2259    0.0000 O   0  0
   15.3347  -27.7318    0.0000 O   0  0
   19.1101  -27.0147    0.0000 C   0  0
   20.2361  -27.6618    0.0000 C   0  0
   21.3552  -27.0147    0.0000 C   0  0
   20.2562  -28.8687    0.0000 C   0  0
   20.2157  -26.3202    0.0000 C   0  0
   22.4810  -27.6618    0.0000 C   0  0
   21.3552  -25.7136    0.0000 O   0  0
   23.6069  -27.0147    0.0000 N   0  0
   22.4810  -28.9563    0.0000 O   0  0
   24.7260  -27.6618    0.0000 C   0  0
   25.8520  -27.0147    0.0000 C   0  0
   26.9778  -27.6618    0.0000 C   0  0
   28.0969  -27.0147    0.0000 N   0  0
   26.9778  -28.9563    0.0000 O   0  0
   29.2228  -27.6618    0.0000 C   0  0
   30.3488  -27.0147    0.0000 C   0  0
   31.4679  -27.6618    0.0000 S   0  0
   32.6005  -27.0147    0.0000 C   0  0
   33.7130  -27.6618    0.0000 C   0  0
   32.6005  -25.7136    0.0000 O   0  0
   34.9524  -26.9500    0.0000 C   0  0
   36.1649  -27.6500    0.0000 C   0  0
   37.3773  -26.9500    0.0000 C   0  0
   38.5897  -27.6500    0.0000 C   0  0
   37.3773  -25.5500    0.0000 C   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
M  END
> <Source_Id>
C16470

> <Synonyms>
5-Methylhex-4-enoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methylhex-4-enoyl-CoA

> <Canonical_Smiles>
CC(=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
11861

> <Molecular_Formula>
C28H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.18838

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   24.3620  -19.5852    0.0000 N   0  0
   23.8226  -21.8303    0.0000 C   0  0  2  0  0  0
   22.0899  -19.5852    0.0000 C   0  0
   24.3620  -18.2637    0.0000 C   0  0
   22.7508  -21.0549    0.0000 O   0  0
   23.4315  -23.0573    0.0000 C   0  0  1  0  0  0
   22.0899  -18.2637    0.0000 C   0  0
   20.9573  -20.2392    0.0000 N   0  0
   23.2294  -17.6031    0.0000 N   0  0
   21.6923  -21.8168    0.0000 C   0  0  1  0  0  0
   22.1034  -23.0573    0.0000 C   0  0  1  0  0  0
   24.1935  -24.1023    0.0000 O   0  0
   20.9573  -17.6234    0.0000 C   0  0
   19.8316  -19.5852    0.0000 C   0  0
   20.4787  -21.4392    0.0000 C   0  0
   21.4428  -23.9876    0.0000 O   0  0
   19.8316  -18.2637    0.0000 N   0  0
   20.9507  -16.3289    0.0000 N   0  0
   18.7056  -22.3453    0.0000 O   0  0
   20.0607  -23.9809    0.0000 P   0  0
   16.6359  -22.2954    0.0000 P   0  0
   20.0986  -22.7470    0.0000 O   0  0
   18.7932  -24.0010    0.0000 O   0  0
   20.1172  -25.2821    0.0000 O   0  0
   16.6359  -25.0461    0.0000 O   0  0
   16.6425  -20.9874    0.0000 O   0  0
   15.3279  -22.3453    0.0000 O   0  0
   16.6425  -27.6888    0.0000 P   0  0
   17.9910  -27.7318    0.0000 O   0  0
   16.6856  -29.2259    0.0000 O   0  0
   15.3347  -27.7318    0.0000 O   0  0
   19.1101  -27.0147    0.0000 C   0  0
   20.2361  -27.6618    0.0000 C   0  0
   21.3552  -27.0147    0.0000 C   0  0
   20.2562  -28.8687    0.0000 C   0  0
   20.2157  -26.3202    0.0000 C   0  0
   22.4810  -27.6618    0.0000 C   0  0
   21.3552  -25.7136    0.0000 O   0  0
   23.6069  -27.0147    0.0000 N   0  0
   22.4810  -28.9563    0.0000 O   0  0
   24.7260  -27.6618    0.0000 C   0  0
   25.8520  -27.0147    0.0000 C   0  0
   26.9778  -27.6618    0.0000 C   0  0
   28.0969  -27.0147    0.0000 N   0  0
   26.9778  -28.9563    0.0000 O   0  0
   29.2228  -27.6618    0.0000 C   0  0
   30.3488  -27.0147    0.0000 C   0  0
   31.4679  -27.6618    0.0000 S   0  0
   32.6005  -27.0147    0.0000 C   0  0
   33.7130  -27.6618    0.0000 C   0  0
   32.6005  -25.7136    0.0000 O   0  0
   34.9524  -26.9500    0.0000 C   0  0
   36.1649  -27.6500    0.0000 C   0  0
   37.3773  -26.9500    0.0000 C   0  0
   38.5897  -27.6500    0.0000 C   0  0
   37.3773  -25.5500    0.0000 C   0  0
   34.9540  -25.5502    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  1  0
  8 14  2  0
 10 15  1  1
 11 16  1  6
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 25  1  0
 21 26  1  0
 21 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
  7  9  1  0
 10 11  1  0
 14 17  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 52 57  2  0
M  END
> <Source_Id>
C16471

> <Synonyms>
5-Methyl-3-oxo-4-hexenoyl-CoA

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Methyl-3-oxo-4-hexenoyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
11862

> <Molecular_Formula>
C28H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.167645

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   26.3552  -22.3956    0.0000 C   0  0
   27.5769  -23.0865    0.0000 C   0  0
   25.1460  -23.0865    0.0000 C   0  0
   26.4187  -21.0011    0.0000 O   0  0
   27.5769  -24.4937    0.0000 C   0  0
   25.1460  -24.4937    0.0000 C   0  0
   26.3552  -25.2101    0.0000 C   0  0
   28.7795  -25.1908    0.0000 F   0  0
   28.7826  -22.3832    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  6  7  2  0
  2  9  1  0
M  END
> <Source_Id>
C16472

> <Synonyms>
3-Fluorocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluorocatechol

> <Canonical_Smiles>
Oc1cccc(F)c1O

> <MMDid>
11863

> <Molecular_Formula>
C6H5FO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.0273582

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   26.3256  -22.0205    0.0000 C   0  0
   27.5460  -22.7106    0.0000 C   0  0
   25.1178  -22.7106    0.0000 C   0  0
   26.3891  -20.6276    0.0000 O   0  0
   27.5460  -24.1162    0.0000 C   0  0
   25.1178  -24.1162    0.0000 C   0  0
   26.3256  -24.8318    0.0000 C   0  0
   28.7503  -22.0081    0.0000 O   0  0
   26.3225  -26.2500    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  5  7  1  0
  6  7  2  0
  2  8  1  0
  7  9  1  0
M  END
> <Source_Id>
C16473

> <Synonyms>
4-Fluorocatechol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluorocatechol

> <Canonical_Smiles>
Oc1ccc(F)cc1O

> <MMDid>
11864

> <Molecular_Formula>
C6H5FO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.0273582

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   27.3020  -18.2004    0.0000 C   0  0
   28.5104  -18.8943    0.0000 C   0  0
   26.0879  -18.9002    0.0000 C   0  0
   28.5164  -20.2894    0.0000 O   0  0
   29.7248  -18.1887    0.0000 O   0  0
   26.0879  -20.2952    0.0000 C   0  0
   24.8736  -21.0020    0.0000 C   0  0
   23.6652  -20.3011    0.0000 C   0  0
   23.6593  -18.9002    0.0000 O   0  0
   22.4510  -21.0136    0.0000 O   0  0
   24.8923  -18.2092    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
M  END
> <Source_Id>
C16474

> <Synonyms>
3-Fluoro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluoro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C(=C\C(=O)O)/F

> <MMDid>
11865

> <Molecular_Formula>
C6H5FO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.0171882

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   27.3390  -18.2251    0.0000 C   0  0
   28.5490  -18.9199    0.0000 C   0  0
   26.1233  -18.9258    0.0000 C   0  0
   28.5551  -20.3169    0.0000 O   0  0
   29.7651  -18.2134    0.0000 O   0  0
   26.1233  -20.3227    0.0000 C   0  0
   24.9073  -21.0305    0.0000 C   0  0
   23.6973  -20.3286    0.0000 C   0  0
   23.6914  -18.9258    0.0000 O   0  0
   22.4814  -21.0421    0.0000 O   0  0
   27.3373  -16.8004    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
M  END
> <Source_Id>
C16475

> <Synonyms>
2-Fluoro-cis,cis-muconate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Fluoro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)\C=C/C=C(/F)\C(=O)O

> <MMDid>
11866

> <Molecular_Formula>
C6H5FO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.0171882

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   25.8214  -19.7624    0.0000 C   0  0
   26.9470  -18.9453    0.0000 O   0  0
   26.2458  -21.1003    0.0000 C   0  0
   24.4962  -19.3249    0.0000 C   0  0
   28.0856  -19.7624    0.0000 C   0  0
   27.6545  -21.1003    0.0000 C   0  0
   24.2066  -17.9548    0.0000 C   0  0
   29.4170  -19.3249    0.0000 O   0  0
   25.2552  -17.0284    0.0000 O   0  0
   22.8816  -17.5239    0.0000 O   0  0
   24.6090  -20.4624    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  5  6  1  0
  1 11  1  0
M  END
> <Source_Id>
C16476

> <Synonyms>
4-Fluoromuconolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluoromuconolactone

> <Canonical_Smiles>
OC(=O)CC1(F)OC(=O)C=C1

> <MMDid>
11867

> <Molecular_Formula>
C6H5FO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.0171882

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   25.8212  -20.3222    0.0000 C   0  0
   26.9468  -19.5051    0.0000 O   0  0
   26.2456  -21.6601    0.0000 C   0  0
   24.4960  -19.8847    0.0000 C   0  0
   28.0853  -20.3222    0.0000 C   0  0
   27.6542  -21.6601    0.0000 C   0  0
   24.2064  -18.5146    0.0000 C   0  0
   29.4167  -19.8847    0.0000 O   0  0
   25.2550  -17.5882    0.0000 O   0  0
   22.8814  -18.0837    0.0000 O   0  0
   23.4574  -20.8144    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
  5  6  1  0
  4 11  1  0
M  END
> <Source_Id>
C16477

> <Synonyms>
5-Fluoromuconolactone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Fluoromuconolactone

> <Canonical_Smiles>
OC(=O)C(F)C1OC(=O)C=C1

> <MMDid>
11868

> <Molecular_Formula>
C6H5FO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.0171882

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.5152  -19.2456    0.0000 C   0  0  2  0  0  0
   26.7369  -19.9365    0.0000 C   0  0  2  0  0  0
   24.3060  -19.9365    0.0000 C   0  0
   25.5787  -17.8511    0.0000 C   0  0
   26.7369  -21.3437    0.0000 C   0  0
   24.3060  -21.3437    0.0000 C   0  0
   26.7875  -17.1602    0.0000 O   0  0
   24.3697  -17.1667    0.0000 O   0  0
   25.5152  -22.0601    0.0000 C   0  0
   27.9395  -22.0408    0.0000 F   0  0
   26.7276  -18.5456    0.0000 O   0  0
   28.1369  -19.9365    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
  1 11  1  1
  2 12  1  1
M  END
> <Source_Id>
C16478

> <Synonyms>
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Canonical_Smiles>
O[C@H]1C(=CC=C[C@]1(O)C(=O)O)F

> <MMDid>
11869

> <Molecular_Formula>
C7H7FO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.0328382

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.4454  -19.2457    0.0000 C   0  0  2  0  0  0
   26.6671  -19.9367    0.0000 C   0  0
   24.2362  -19.9367    0.0000 C   0  0  1  0  0  0
   25.5089  -17.8512    0.0000 C   0  0
   26.6671  -21.3439    0.0000 C   0  0
   24.2362  -21.3439    0.0000 C   0  0
   26.7177  -17.1603    0.0000 O   0  0
   24.2999  -17.1668    0.0000 O   0  0
   25.4454  -22.0603    0.0000 C   0  0
   27.8867  -22.0425    0.0000 F   0  0
   22.8839  -19.5743    0.0000 O   0  0
   24.2330  -18.5457    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
  5 10  1  0
  3 11  1  1
  1 12  1  1
M  END
> <Source_Id>
C16479

> <Synonyms>
5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Canonical_Smiles>
O[C@@H]1C=CC(=C[C@@]1(O)C(=O)O)F

> <MMDid>
11870

> <Molecular_Formula>
C7H7FO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.0328382

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.4100  -18.5500    0.0000 C   0  0  2  0  0  0
   26.6700  -19.2500    0.0000 C   0  0  2  0  0  0
   24.2200  -19.2500    0.0000 C   0  0
   25.4100  -17.1500    0.0000 C   0  0
   26.6700  -20.6500    0.0000 C   0  0
   24.2200  -20.6500    0.0000 C   0  0
   26.6700  -16.4500    0.0000 O   0  0
   24.2900  -16.4500    0.0000 O   0  0
   25.4100  -21.3500    0.0000 C   0  0
   25.4100  -22.7500    0.0000 F   0  0
   26.6000  -17.8500    0.0000 O   0  0
   28.0000  -18.8300    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
  1 11  1  1
  2 12  1  1
M  END
> <Source_Id>
C16480

> <Synonyms>
4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Canonical_Smiles>
O[C@H]1C=C(F)C=C[C@]1(O)C(=O)O

> <MMDid>
11871

> <Molecular_Formula>
C7H7FO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.0328382

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.4454  -19.2457    0.0000 C   0  0  2  0  0  0
   26.6671  -19.9367    0.0000 C   0  0  2  0  0  0
   24.2362  -19.9367    0.0000 C   0  0
   25.5089  -17.8512    0.0000 C   0  0
   26.6671  -21.3439    0.0000 C   0  0
   24.2362  -21.3439    0.0000 C   0  0
   26.7177  -17.1603    0.0000 O   0  0
   24.2999  -17.1668    0.0000 O   0  0
   25.4454  -22.0603    0.0000 C   0  0
   26.6578  -18.5457    0.0000 O   0  0
   28.0671  -19.9367    0.0000 O   0  0
   23.0192  -19.2302    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
  1 10  1  1
  2 11  1  1
  3 12  1  0
M  END
> <Source_Id>
C16481

> <Synonyms>
6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Canonical_Smiles>
O[C@H]1C=CC=C(F)[C@]1(O)C(=O)O

> <MMDid>
11872

> <Molecular_Formula>
C7H7FO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.0328382

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   25.9795  -19.2261    0.0000 C   0  0  2  0  0  0
   27.1999  -19.9164    0.0000 C   0  0  2  0  0  0
   24.7715  -19.9164    0.0000 C   0  0
   26.0429  -17.8330    0.0000 C   0  0
   27.1999  -21.3221    0.0000 C   0  0
   24.7715  -21.3221    0.0000 C   0  0
   27.2505  -17.1428    0.0000 O   0  0
   24.8351  -17.1493    0.0000 O   0  0
   25.9795  -22.0378    0.0000 C   0  0
   27.1906  -18.5268    0.0000 O   0  0
   28.5985  -19.9164    0.0000 O   0  0
   28.1899  -20.9063    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
  1 10  1  1
  2 11  1  1
  2 12  1  0
M  END
> <Source_Id>
C16482

> <Synonyms>
2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

> <Canonical_Smiles>
OC(=O)[C@@]1(O)C=CC=C[C@@]1(O)F

> <MMDid>
11873

> <Molecular_Formula>
C7H7FO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.0328382

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   24.9327  -19.6079    0.0000 C   0  0
   24.9327  -21.0082    0.0000 C   0  0
   26.1483  -21.7083    0.0000 C   0  0  1  0  0  0
   27.3568  -21.0082    0.0000 C   0  0  1  0  0  0
   27.3568  -19.6079    0.0000 C   0  0
   26.1483  -18.9077    0.0000 C   0  0
   26.2049  -17.5074    0.0000 F   0  0
   28.5760  -21.7110    0.0000 O   0  0
   26.1503  -23.0997    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  1
  3  9  1  1
M  END
> <Source_Id>
C16483

> <Synonyms>
4-Fluorocyclohexadiene-cis,cis-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluorocyclohexadiene-cis,cis-1,2-diol

> <Canonical_Smiles>
O[C@@H]1C=C(F)C=C[C@@H]1O

> <MMDid>
11874

> <Molecular_Formula>
C6H7FO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.0430082

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   24.2900  -19.6000    0.0000 C   0  0
   24.2900  -21.0000    0.0000 C   0  0
   25.5500  -21.7000    0.0000 C   0  0
   26.7400  -21.0000    0.0000 C   0  0
   26.7400  -19.6000    0.0000 C   0  0  1  0  0  0
   25.5500  -18.9000    0.0000 C   0  0  1  0  0  0
   25.5500  -17.5000    0.0000 F   0  0
   26.5300  -17.9200    0.0000 O   0  0
   27.9300  -18.9000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  6  8  1  1
  5  9  1  1
M  END
> <Source_Id>
C16484

> <Synonyms>
1-Fluorocyclohexadiene-cis,cis-1,2-diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-Fluorocyclohexadiene-cis,cis-1,2-diol

> <Canonical_Smiles>
O[C@H]1C=CC=C[C@]1(O)F

> <MMDid>
11875

> <Molecular_Formula>
C6H7FO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.0430082

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   24.0800  -15.4700    0.0000 C   0  0
   24.0800  -16.8700    0.0000 C   0  0
   25.2924  -17.5700    0.0000 C   0  0
   26.5049  -16.8700    0.0000 C   0  0
   26.5049  -15.4700    0.0000 C   0  0
   25.2924  -14.7700    0.0000 C   0  0
   25.2924  -13.3702    0.0000 F   0  0
   25.2924  -18.9698    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  3  8  1  0
M  END
> <Source_Id>
C16485

> <Synonyms>
4-Fluorophenol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-Fluorophenol

> <Canonical_Smiles>
Oc1ccc(F)cc1

> <MMDid>
11876

> <Molecular_Formula>
C6H5FO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.0324432

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   16.1000  -18.1300    0.0000 F   0  0
M  END
> <Source_Id>
C16487

> <Synonyms>
Hydrofluoric acid
 Hydrogen fluoride
 Fluoride

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Hydrofluoric acid

> <Canonical_Smiles>
F

> <MMDid>
11877

> <Molecular_Formula>
FH

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
20.0062282

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.7707  -18.0701    0.0000 C   0  0
   18.7707  -19.4708    0.0000 C   0  0
   18.7707  -20.8716    0.0000 C   0  0
   18.7707  -22.2723    0.0000 C   0  0
   18.7707  -23.6731    0.0000 C   0  0
   18.7707  -25.0738    0.0000 C   0  0
   20.1714  -23.6731    0.0000 O   0  0
   20.1714  -22.2723    0.0000 O   0  0
   17.3699  -20.8716    0.0000 O   0  0
   20.1714  -19.4708    0.0000 O   0  0
   19.9837  -17.3697    0.0000 N   0  0
   21.1969  -18.0701    0.0000 C   0  0
   22.4099  -17.3697    0.0000 C   0  0
   23.6230  -18.0701    0.0000 C   0  0
   24.8361  -17.3697    0.0000 C   0  0
   26.0492  -18.0701    0.0000 C   0  0
   19.9837  -25.7742    0.0000 O   0  0
   27.2663  -17.3674    0.0000 C   0  0
   26.0492  -19.4708    0.0000 N   0  0
   28.4645  -18.0593    0.0000 O   0  0
   27.2663  -15.9691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  2 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Source_Id>
C16488

> <Synonyms>
Fructoselysine

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fructoselysine

> <Canonical_Smiles>
NC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)O

> <MMDid>
11878

> <Molecular_Formula>
C12H24N2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.158353

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   18.7389  -17.4769    0.0000 C   0  0
   18.7389  -18.8804    0.0000 C   0  0
   18.7389  -20.2841    0.0000 C   0  0
   18.7389  -21.6876    0.0000 C   0  0
   18.7389  -23.0913    0.0000 C   0  0
   18.7389  -24.4948    0.0000 C   0  0
   20.1425  -23.0913    0.0000 O   0  0
   20.1425  -21.6876    0.0000 O   0  0
   17.3353  -20.2841    0.0000 O   0  0
   20.1425  -18.8804    0.0000 O   0  0
   19.9544  -16.7751    0.0000 N   0  0
   21.1700  -17.4769    0.0000 C   0  0
   22.3855  -16.7751    0.0000 C   0  0
   23.6011  -17.4769    0.0000 C   0  0
   24.8166  -16.7751    0.0000 C   0  0
   26.0322  -17.4769    0.0000 C   0  0
   19.9544  -25.1967    0.0000 O   0  0
   27.2518  -16.7727    0.0000 C   0  0
   26.0322  -18.8804    0.0000 N   0  0
   28.4524  -17.4661    0.0000 O   0  0
   27.2518  -15.3716    0.0000 O   0  0
   21.3572  -25.1967    0.0000 P   0  0
   22.0436  -26.3864    0.0000 O   0  0
   22.0562  -23.9862    0.0000 O   0  0
   22.7262  -25.1966    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  2 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  2  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
M  END
> <Source_Id>
C16489

> <Synonyms>
Fructoselysine 6-phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fructoselysine 6-phosphate

> <Canonical_Smiles>
NC(CCCCNCC(=O)C(O)C(O)C(O)COP(=O)(O)O)C(=O)O

> <MMDid>
11879

> <Molecular_Formula>
C12H25N2O10P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.124685

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   13.5235  -15.4897    0.0000 C   0  0
   13.5235  -14.0880    0.0000 C   0  0
   12.3321  -13.3871    0.0000 C   0  0
   11.0706  -14.0880    0.0000 C   0  0
   11.0706  -15.4897    0.0000 C   0  0
   12.3321  -16.1905    0.0000 C   0  0
   14.7149  -16.1905    0.0000 C   0  0
   15.9765  -15.4897    0.0000 C   0  0
   15.9765  -14.0880    0.0000 C   0  0
   14.7149  -13.3871    0.0000 O   0  0
   17.1679  -13.3871    0.0000 C   0  0
   18.3593  -14.0880    0.0000 C   0  0
   19.6209  -13.3871    0.0000 C   0  0
   19.6209  -11.9855    0.0000 C   0  0
   18.4294  -11.2846    0.0000 C   0  0
   17.1679  -11.9855    0.0000 C   0  0
   14.7149  -17.5922    0.0000 O   0  0
   12.3321  -17.5922    0.0000 O   0  0
    9.8791  -13.3871    0.0000 O   0  0
   20.8123  -11.2846    0.0000 O   0  0
   17.1679  -16.1905    0.0000 O   0  0
   17.1679  -17.5922    0.0000 C   0  0  2  0  0  0
   15.9540  -18.2931    0.0000 O   0  0
   15.9540  -19.6947    0.0000 C   0  0  1  0  0  0
   17.1679  -20.3956    0.0000 C   0  0  1  0  0  0
   18.3818  -19.6947    0.0000 C   0  0  1  0  0  0
   18.3818  -18.2931    0.0000 C   0  0  1  0  0  0
   14.7571  -20.3860    0.0000 C   0  0
   19.5787  -20.3860    0.0000 O   0  0
   19.5787  -17.6018    0.0000 O   0  0
   20.7675  -18.2881    0.0000 C   0  0  2  0  0  0
   20.7676  -19.6945    0.0000 O   0  0
   21.9816  -20.3953    0.0000 C   0  0  1  0  0  0
   23.1955  -19.6943    0.0000 C   0  0  2  0  0  0
   23.1953  -18.2879    0.0000 C   0  0  1  0  0  0
   21.9813  -17.5872    0.0000 C   0  0  1  0  0  0
   17.1679  -21.7973    0.0000 O   0  0
   13.5683  -19.6996    0.0000 O   0  0
   21.9817  -21.7971    0.0000 C   0  0
   24.4068  -17.5883    0.0000 O   0  0
   24.4094  -20.3950    0.0000 O   0  0
   21.9813  -16.1907    0.0000 O   0  0
   20.7844  -22.4886    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  7 17  2  0
  6 18  1  0
  4 19  1  0
 14 20  1  0
  8 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 26 29  1  1
 27 30  1  6
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  1  0
 25 37  1  1
 28 38  1  0
 33 39  1  1
 35 40  1  1
 34 41  1  6
 36 42  1  6
 39 43  1  0
M  END
> <Source_Id>
C16490

> <Synonyms>
Kaempferol 3-O-beta-D-glucosylgalactoside

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Kaempferol 3-O-beta-D-glucosylgalactoside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]1O

> <MMDid>
11880

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   14.0700  -16.1700    0.0000 C   0  0  1  0  0  0
   12.8800  -15.4700    0.0000 C   0  0  1  0  0  0
   12.8800  -14.0700    0.0000 C   0  0  2  0  0  0
   14.0700  -13.3700    0.0000 C   0  0  1  0  0  0
   15.3300  -14.0700    0.0000 C   0  0  2  0  0  0
   15.3300  -15.4700    0.0000 O   0  0
   16.5200  -13.3700    0.0000 C   0  0
   16.5200  -11.9700    0.0000 O   0  0
   14.0700  -11.9700    0.0000 O   0  0
   11.6900  -13.3700    0.0000 O   0  0
   11.6900  -16.1700    0.0000 O   0  0
   14.0700  -17.5700    0.0000 C   0  0
   12.8800  -18.2700    0.0000 C   0  0
   12.8800  -19.6700    0.0000 C   0  0
   14.0700  -20.3700    0.0000 C   0  0
   15.3300  -18.2700    0.0000 C   0  0
   15.3300  -19.6700    0.0000 C   0  0
   16.5200  -20.3700    0.0000 C   0  0
   17.7100  -19.6700    0.0000 C   0  0
   17.7100  -18.2700    0.0000 C   0  0
   16.5200  -17.5700    0.0000 O   0  0
   18.9700  -17.5700    0.0000 C   0  0
   20.1600  -18.2700    0.0000 C   0  0
   21.3500  -17.5700    0.0000 C   0  0
   21.3500  -16.1700    0.0000 C   0  0
   20.1600  -15.4700    0.0000 C   0  0
   18.9700  -16.1700    0.0000 C   0  0
   16.5200  -21.7700    0.0000 O   0  0
   14.0700  -21.7700    0.0000 O   0  0
   11.6900  -17.5700    0.0000 O   0  0
   22.6100  -15.4700    0.0000 O   0  0
 16 12  2  0
 12 13  1  0
  5  7  1  1
  7  8  1  0
  1  2  1  0
  4  9  1  6
  2  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  3 10  1  1
 20 22  1  0
  3  4  1  0
  2 11  1  6
  4  5  1  0
  5  6  1  0
  6  1  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  1 12  1  1
 18 28  2  0
 13 14  2  0
 15 29  1  0
 14 15  1  0
 13 30  1  0
 15 17  2  0
 25 31  1  0
M  END
> <Source_Id>
C16492

> <Synonyms>
8-C-Glucosylnaringenin

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-C-Glucosylnaringenin

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)CC(Oc23)c4ccc(O)cc4

> <MMDid>
11881

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   24.9600  -21.0662    0.0000 C   0  0
   26.1478  -20.3103    0.0000 C   0  0  1  0  0  0
   23.7723  -20.3917    0.0000 C   0  0  1  0  0  0
   25.0064  -22.5711    0.0000 C   0  0
   26.1535  -19.0020    0.0000 C   0  0  1  0  0  0
   28.5407  -20.2813    0.0000 C   0  0
   26.2118  -21.7524    0.0000 O   0  0
   22.5960  -21.0778    0.0000 C   0  0  2  0  0  0
   23.8308  -19.0136    0.0000 C   0  0
   23.7839  -23.1129    0.0000 C   0  0
   27.3470  -18.3103    0.0000 C   0  0  2  0  0  0
   24.9543  -18.3217    0.0000 C   0  0
   26.1418  -17.6241    0.0000 C   0  0
   28.5347  -19.0136    0.0000 C   0  0
   22.5960  -22.4384    0.0000 C   0  0  2  0  0  0
   21.4199  -20.4089    0.0000 C   0  0
   22.5840  -19.6998    0.0000 C   0  0
   23.8302  -24.3757    0.0000 O   0  0
   27.3528  -16.9725    0.0000 C   0  0  1  0  0  0
   21.4199  -23.1188    0.0000 C   0  0
   20.2610  -21.0778    0.0000 C   0  0
   28.5174  -16.3037    0.0000 C   0  0
   26.1535  -16.0088    0.0000 C   0  0
   20.2610  -22.4384    0.0000 C   0  0  2  0  0  0
   29.6822  -16.9841    0.0000 C   0  0
   19.0617  -23.1188    0.0000 O   0  0
   30.8352  -16.3095    0.0000 C   0  0
   31.9998  -16.9899    0.0000 C   0  0
   33.1645  -16.3153    0.0000 C   0  0
   31.9941  -18.6750    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C16493

> <Synonyms>
3beta,5beta-Ketodiol
 2,22,25-Trideoxyecdysone
 3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,5beta-Ketodiol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11882

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   24.9639  -20.5094    0.0000 C   0  0
   26.1518  -19.8235    0.0000 C   0  0  1  0  0  0
   23.7760  -19.8349    0.0000 C   0  0  1  0  0  0
   25.0103  -21.9446    0.0000 C   0  0
   26.1575  -18.4449    0.0000 C   0  0  1  0  0  0
   28.5451  -19.7945    0.0000 C   0  0
   26.1458  -21.1957    0.0000 O   0  0
   22.5994  -20.5210    0.0000 C   0  0  2  0  0  0
   23.8344  -18.4565    0.0000 C   0  0
   23.7876  -22.5565    0.0000 C   0  0
   27.3512  -17.7531    0.0000 C   0  0  2  0  0  0
   24.9582  -17.7645    0.0000 C   0  0
   26.1458  -17.0669    0.0000 C   0  0
   28.5391  -18.4565    0.0000 C   0  0
   22.5994  -21.8819    0.0000 C   0  0  2  0  0  0
   21.4232  -19.8521    0.0000 C   0  0
   22.5874  -19.1428    0.0000 C   0  0
   23.8338  -23.8195    0.0000 O   0  0
   27.3570  -16.4151    0.0000 C   0  0  1  0  0  0
   21.4232  -22.5624    0.0000 C   0  0
   20.2641  -20.5210    0.0000 C   0  0
   28.5218  -15.7462    0.0000 C   0  0
   26.1575  -15.4513    0.0000 C   0  0
   20.2641  -21.8819    0.0000 C   0  0  2  0  0  0
   29.6867  -16.4267    0.0000 C   0  0
   19.0646  -22.5624    0.0000 O   0  0
   30.8400  -15.7520    0.0000 C   0  0
   32.0047  -16.4325    0.0000 C   0  0
   33.1696  -15.7578    0.0000 C   0  0
   31.9990  -18.1179    0.0000 C   0  0
   33.1524  -17.1016    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C16494

> <Synonyms>
3beta,5beta-Ketotriol
 2,22-Dideoxyecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta,5beta-Ketotriol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11883

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   24.9600  -21.0662    0.0000 C   0  0
   26.1478  -20.3103    0.0000 C   0  0  1  0  0  0
   23.7723  -20.3917    0.0000 C   0  0  1  0  0  0
   25.0064  -22.5011    0.0000 C   0  0
   26.1535  -19.0020    0.0000 C   0  0  1  0  0  0
   28.5407  -20.2813    0.0000 C   0  0
   26.2118  -21.7524    0.0000 O   0  0
   22.5960  -21.0778    0.0000 C   0  0  2  0  0  0
   23.8308  -19.0136    0.0000 C   0  0
   23.7839  -23.1129    0.0000 C   0  0
   27.3470  -18.3103    0.0000 C   0  0  2  0  0  0
   24.9543  -18.3217    0.0000 C   0  0
   26.1418  -17.6241    0.0000 C   0  0
   28.5347  -19.0136    0.0000 C   0  0
   22.5960  -22.4384    0.0000 C   0  0  2  0  0  0
   21.4199  -20.4089    0.0000 C   0  0
   22.5840  -19.6998    0.0000 C   0  0
   23.8302  -24.3757    0.0000 O   0  0
   27.3528  -16.9725    0.0000 C   0  0  1  0  0  0
   21.4199  -23.1188    0.0000 C   0  0
   20.2610  -21.0778    0.0000 C   0  0
   28.5174  -16.3037    0.0000 C   0  0  1  0  0  0
   26.1535  -16.0088    0.0000 C   0  0
   20.2610  -22.4384    0.0000 C   0  0  2  0  0  0
   29.6822  -16.9841    0.0000 C   0  0
   28.5058  -14.9200    0.0000 O   0  0
   19.0617  -23.1188    0.0000 O   0  0
   30.8352  -16.3095    0.0000 C   0  0
   31.9998  -16.9899    0.0000 C   0  0
   33.1645  -16.3153    0.0000 C   0  0
   31.9941  -18.6750    0.0000 C   0  0
   33.1473  -17.6588    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 22 26  1  6
 24 27  1  1
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C16495

> <Synonyms>
2-Deoxyecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Deoxyecdysone

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11884

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   20.2136  -20.9970    0.0000 C   0  0  2  0  0  0
   20.2136  -22.3729    0.0000 C   0  0  2  0  0  0
   21.4051  -23.0609    0.0000 C   0  0
   22.5968  -22.3729    0.0000 C   0  0  2  0  0  0
   22.5968  -20.9970    0.0000 C   0  0  2  0  0  0
   21.4051  -20.3090    0.0000 C   0  0
   23.7883  -23.0609    0.0000 C   0  0
   24.9798  -22.3729    0.0000 C   0  0
   24.9798  -20.9970    0.0000 C   0  0
   23.7883  -20.3090    0.0000 C   0  0  2  0  0  0
   26.1715  -20.3090    0.0000 C   0  0  1  0  0  0
   26.1715  -18.9331    0.0000 C   0  0  2  0  0  0
   24.9798  -18.2452    0.0000 C   0  0
   23.7883  -18.9331    0.0000 C   0  0
   28.5546  -20.3090    0.0000 C   0  0
   28.5546  -18.9331    0.0000 C   0  0
   27.3630  -18.2452    0.0000 C   0  0  2  0  0  0
   27.3630  -16.8692    0.0000 C   0  0  1  0  0  0
   22.5968  -19.6211    0.0000 C   0  0
   19.0220  -23.0609    0.0000 O   0  0
   19.0220  -20.3090    0.0000 O   0  0
   26.1715  -17.5572    0.0000 C   0  0
   28.5586  -16.1790    0.0000 C   0  0  1  0  0  0
   26.1754  -16.1835    0.0000 C   0  0
   29.7355  -16.8586    0.0000 C   0  0
   30.9014  -16.1855    0.0000 C   0  0
   32.0727  -16.8620    0.0000 C   0  0
   33.2414  -16.1873    0.0000 C   0  0
   32.0727  -18.2449    0.0000 C   0  0
   33.2642  -17.5499    0.0000 O   0  0
   26.1715  -21.6849    0.0000 O   0  0
   23.7883  -24.4368    0.0000 O   0  0
   28.5586  -14.8056    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  1
  5 19  1  1
  2 20  1  6
  1 21  1  1
 12 22  1  1
 18 23  1  0
 18 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 11 31  1  6
  7 32  2  0
 23 33  1  6
M  END
> <Source_Id>
C16496

> <Synonyms>
3-Epiecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Epiecdysone

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11885

> <Molecular_Formula>
C27H44O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.31379

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   20.2042  -20.9872    0.0000 C   0  0
   20.2042  -22.3625    0.0000 C   0  0
   21.3951  -23.0502    0.0000 C   0  0
   22.5863  -22.3625    0.0000 C   0  0  2  0  0  0
   22.5863  -20.9872    0.0000 C   0  0  2  0  0  0
   21.3951  -20.2996    0.0000 C   0  0
   23.7772  -23.0502    0.0000 C   0  0
   24.9682  -22.3625    0.0000 C   0  0
   24.9682  -20.9872    0.0000 C   0  0
   23.7772  -20.2996    0.0000 C   0  0  2  0  0  0
   26.1593  -20.2996    0.0000 C   0  0  1  0  0  0
   26.1593  -18.9243    0.0000 C   0  0  2  0  0  0
   24.9682  -18.2367    0.0000 C   0  0
   23.7772  -18.9243    0.0000 C   0  0
   28.5413  -20.2996    0.0000 C   0  0
   28.5413  -18.9243    0.0000 C   0  0
   27.3503  -18.2367    0.0000 C   0  0  2  0  0  0
   27.3503  -16.8614    0.0000 C   0  0  1  0  0  0
   22.5863  -19.6120    0.0000 C   0  0
   19.0132  -23.0502    0.0000 O   0  0
   26.1593  -17.5490    0.0000 C   0  0
   28.5453  -16.1715    0.0000 C   0  0  1  0  0  0
   26.1632  -16.1760    0.0000 C   0  0
   29.7217  -16.8508    0.0000 C   0  0
   30.8870  -16.1780    0.0000 C   0  0
   32.0578  -16.8542    0.0000 C   0  0
   33.2259  -16.1798    0.0000 C   0  0
   32.0578  -18.2364    0.0000 C   0  0
   33.2487  -17.5417    0.0000 O   0  0
   26.1593  -21.6748    0.0000 O   0  0
   23.7772  -24.4254    0.0000 O   0  0
   28.5453  -14.7987    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  1
  5 19  1  1
  2 20  2  0
 12 21  1  1
 18 22  1  0
 18 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 11 30  1  6
  7 31  2  0
 22 32  1  6
M  END
> <Source_Id>
C16497

> <Synonyms>
3-Dehydro-2-deoxyecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-Dehydro-2-deoxyecdysone

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11886

> <Molecular_Formula>
C27H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.303225

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   20.1934  -20.2760    0.0000 C   0  0
   20.1934  -21.6505    0.0000 C   0  0
   21.3836  -22.3379    0.0000 C   0  0
   22.5742  -21.6505    0.0000 C   0  0  2  0  0  0
   22.5742  -20.2760    0.0000 C   0  0  2  0  0  0
   21.3836  -19.5887    0.0000 C   0  0
   23.7645  -22.3379    0.0000 C   0  0
   24.9548  -21.6505    0.0000 C   0  0
   24.9548  -20.2760    0.0000 C   0  0
   23.7645  -19.5887    0.0000 C   0  0  2  0  0  0
   26.1453  -19.5887    0.0000 C   0  0  1  0  0  0
   26.1453  -18.2142    0.0000 C   0  0  2  0  0  0
   24.9548  -17.5269    0.0000 C   0  0
   23.7645  -18.2142    0.0000 C   0  0
   28.5260  -19.5887    0.0000 C   0  0
   28.5260  -18.2142    0.0000 C   0  0
   27.3357  -17.5269    0.0000 C   0  0  2  0  0  0
   27.3357  -16.1524    0.0000 C   0  0  1  0  0  0
   22.5742  -18.9015    0.0000 C   0  0
   19.0030  -22.3379    0.0000 O   0  0
   26.1453  -16.8396    0.0000 C   0  0
   28.5300  -15.4628    0.0000 C   0  0
   26.1492  -15.4673    0.0000 C   0  0
   29.7058  -16.1418    0.0000 C   0  0
   30.8705  -15.4693    0.0000 C   0  0
   32.0406  -16.1452    0.0000 C   0  0
   33.2081  -15.4711    0.0000 C   0  0
   32.0406  -17.5266    0.0000 C   0  0
   33.2309  -16.8323    0.0000 O   0  0
   26.1453  -20.9632    0.0000 O   0  0
   23.7645  -23.7123    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  1
  5 19  1  1
  2 20  2  0
 12 21  1  1
 18 22  1  0
 18 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 11 30  1  6
  7 31  2  0
M  END
> <Source_Id>
C16498

> <Synonyms>
2,22-Dideoxy-3-dehydroecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,22-Dideoxy-3-dehydroecdysone

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11887

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
   19.4546  -21.0002    0.0000 C   0  0  2  0  0  0
   19.4546  -22.3626    0.0000 C   0  0  1  0  0  0
   20.6343  -23.0439    0.0000 C   0  0
   21.8143  -22.3626    0.0000 C   0  0  2  0  0  0
   21.8143  -21.0002    0.0000 C   0  0  2  0  0  0
   20.6343  -20.3191    0.0000 C   0  0
   22.9941  -23.0439    0.0000 C   0  0
   24.1739  -22.3626    0.0000 C   0  0
   24.1739  -21.0002    0.0000 C   0  0
   22.9941  -20.3191    0.0000 C   0  0  2  0  0  0
   25.3538  -20.3191    0.0000 C   0  0  1  0  0  0
   25.3538  -18.9567    0.0000 C   0  0  2  0  0  0
   24.1739  -18.2756    0.0000 C   0  0
   22.9941  -18.9567    0.0000 C   0  0
   27.7134  -20.3191    0.0000 C   0  0
   27.7134  -18.9567    0.0000 C   0  0
   26.5336  -18.2756    0.0000 C   0  0  2  0  0  0
   26.5336  -16.9132    0.0000 C   0  0  1  0  0  0
   21.8143  -19.6379    0.0000 C   0  0
   18.2748  -23.0439    0.0000 O   0  0
   25.3538  -17.5943    0.0000 C   0  0
   27.7174  -16.2297    0.0000 C   0  0  1  0  0  0
   25.3577  -16.2342    0.0000 C   0  0
   28.8828  -16.9027    0.0000 C   0  0
   30.0371  -16.2362    0.0000 C   0  0
   31.1969  -16.9060    0.0000 C   0  0
   32.3541  -16.2380    0.0000 C   0  0
   31.1969  -18.2753    0.0000 C   0  0
   32.3767  -17.5871    0.0000 O   0  0
   25.3538  -21.6814    0.0000 O   0  0
   22.9941  -24.4062    0.0000 O   0  0
   27.7174  -14.8698    0.0000 O   0  0
   18.2781  -20.3211    0.0000 O   0  0
   34.0540  -17.1474    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 17 18  1  1
  5 19  1  1
  2 20  1  1
 12 21  1  1
 18 22  1  0
 18 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 11 30  1  6
  7 31  2  0
 22 32  1  6
  1 33  1  1
 27 34  1  0
M  END
> <Source_Id>
C16499

> <Synonyms>
26-Hydroxyecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
26-Hydroxyecdysone

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(O)CO)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11888

> <Molecular_Formula>
C27H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.308705

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
   26.1147  -20.3078    0.0000 C   0  0  1  0  0  0
   24.9102  -21.0131    0.0000 C   0  0
   26.1209  -18.9162    0.0000 C   0  0  1  0  0  0
   28.5302  -20.2891    0.0000 C   0  0
   26.1147  -21.5922    0.0000 O   0  0
   23.7119  -20.3203    0.0000 C   0  0  1  0  0  0
   24.8914  -22.3237    0.0000 C   0  0
   27.3257  -18.2232    0.0000 C   0  0  2  0  0  0
   24.9039  -18.2296    0.0000 C   0  0
   26.0774  -17.5992    0.0000 C   0  0
   28.5302  -18.9287    0.0000 C   0  0
   22.5260  -21.0193    0.0000 C   0  0  2  0  0  0
   23.6994  -18.9348    0.0000 C   0  0
   23.7244  -23.0790    0.0000 C   0  0
   27.3318  -16.8689    0.0000 C   0  0  1  0  0  0
   22.5260  -22.3925    0.0000 C   0  0  2  0  0  0
   21.3340  -20.3391    0.0000 C   0  0
   22.5225  -19.5951    0.0000 C   0  0
   23.6994  -24.3584    0.0000 O   0  0
   28.5113  -16.1888    0.0000 C   0  0  1  0  0  0
   25.1785  -16.0423    0.0000 C   0  0
   27.0518  -15.3684    0.0000 O   0  0
   21.3340  -23.0851    0.0000 C   0  0
   20.1544  -21.0193    0.0000 C   0  0  1  0  0  0
   29.6847  -16.8753    0.0000 C   0  0
   28.4477  -14.3444    0.0000 O   0  0
   20.1544  -22.3925    0.0000 C   0  0  2  0  0  0
   18.9811  -20.3391    0.0000 O   0  0
   30.8642  -16.2013    0.0000 C   0  0
   18.9811  -23.0665    0.0000 O   0  0
   32.0315  -16.8814    0.0000 C   0  0
   33.2110  -16.2074    0.0000 C   0  0
   32.0315  -18.3121    0.0000 C   0  0
   33.2685  -17.4917    0.0000 O   0  0
   34.5633  -16.5697    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  6 12  1  0
  6 13  1  1
  7 14  1  0
  8 15  1  1
 12 16  1  0
 12 17  1  0
 12 18  1  1
 14 19  2  0
 15 20  1  0
 15 21  1  6
 15 22  1  0
 16 23  1  6
 17 24  1  0
 20 25  1  0
 20 26  1  6
 23 27  1  0
 24 28  1  1
 25 29  1  0
 27 30  1  1
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  8 11  1  0
  9 13  1  0
 14 16  1  0
 24 27  1  0
 32 35  1  0
M  END
> <Source_Id>
C16500

> <Synonyms>
20,26-Dihydroxyecdysone

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20,26-Dihydroxyecdysone

> <Canonical_Smiles>
CC(O)(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11889

> <Molecular_Formula>
C27H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.30362

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   24.9148  -19.9748    0.0000 C   0  0
   26.1251  -20.6764    0.0000 C   0  0
   23.7045  -20.6764    0.0000 C   0  0
   24.9148  -18.5779    0.0000 C   0  0
   27.3418  -19.9748    0.0000 C   0  0
   22.4879  -19.9748    0.0000 C   0  0
   28.5521  -20.6764    0.0000 C   0  0
   21.2776  -20.6764    0.0000 C   0  0
   29.7624  -19.9748    0.0000 C   0  0
   20.0675  -19.9748    0.0000 C   0  0
   30.9790  -20.6764    0.0000 C   0  0
   29.7624  -18.5779    0.0000 C   0  0
   18.8508  -20.6764    0.0000 C   0  0
   20.0675  -18.5779    0.0000 C   0  0
   32.1893  -19.9748    0.0000 C   0  0
   33.3993  -20.6764    0.0000 O   0  0
   32.1891  -18.5500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Source_Id>
C16502

> <Synonyms>
Farnesoic acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Farnesoic acid

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C(=O)O)\C)\C)C

> <MMDid>
11890

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   24.8876  -19.9530    0.0000 C   0  0
   26.0966  -20.6538    0.0000 C   0  0
   23.6786  -20.6538    0.0000 C   0  0
   24.8876  -18.5576    0.0000 C   0  0
   27.3119  -19.9530    0.0000 C   0  0
   22.4633  -19.9530    0.0000 C   0  0
   28.5209  -20.6538    0.0000 C   0  0
   21.2544  -20.6538    0.0000 C   0  0
   29.7299  -19.9530    0.0000 C   0  0
   20.0456  -19.9530    0.0000 C   0  0
   30.9452  -20.6538    0.0000 C   0  0
   29.7299  -18.5576    0.0000 C   0  0
   18.8302  -20.6538    0.0000 C   0  0
   20.0456  -18.5576    0.0000 C   0  0
   32.1541  -19.9530    0.0000 C   0  0
   33.3628  -20.6538    0.0000 O   0  0
   32.1539  -18.5297    0.0000 O   0  0
   33.3396  -17.8451    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
M  END
> <Source_Id>
C16503

> <Synonyms>
Methyl farnesoate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Methyl farnesoate

> <Canonical_Smiles>
COC(=O)\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
11891

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   21.2985  -20.6723    0.0000 C   0  0  2  0  0  0
   20.0751  -19.9673    0.0000 C   0  0
   20.0868  -21.3771    0.0000 O   0  0
   22.4985  -19.9673    0.0000 C   0  0
   18.8577  -20.6607    0.0000 C   0  0
   20.0694  -18.5635    0.0000 C   0  0
   23.7103  -20.6607    0.0000 C   0  0
   24.9219  -19.9616    0.0000 C   0  0
   26.1337  -20.6547    0.0000 C   0  0
   24.9161  -18.5576    0.0000 C   0  0
   27.3394  -19.9499    0.0000 C   0  0
   28.5511  -20.6490    0.0000 C   0  0
   29.7628  -19.9440    0.0000 C   0  0
   30.9686  -20.6431    0.0000 C   0  0
   29.7628  -18.5459    0.0000 C   0  0
   32.1804  -19.9383    0.0000 C   0  0
   32.1687  -18.5402    0.0000 O   0  0
   33.3863  -20.6373    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  2  3  1  0
M  END
> <Source_Id>
C16504

> <Synonyms>
Juvenile hormone III acid

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Juvenile hormone III acid

> <Canonical_Smiles>
C\C(=C/CC\C(=C\C(=O)O)\C)\CC[C@H]1OC1(C)C

> <MMDid>
11892

> <Molecular_Formula>
C15H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.172545

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
   21.2875  -20.3072    0.0000 C   0  0  2  0  0  0
   20.0971  -19.6069    0.0000 C   0  0
   22.4779  -19.6069    0.0000 C   0  0
   18.8367  -20.3072    0.0000 C   0  0
   20.0971  -18.2064    0.0000 C   0  0
   23.7384  -20.3072    0.0000 C   0  0
   24.9288  -19.6069    0.0000 C   0  0
   26.1192  -20.3072    0.0000 C   0  0
   24.9288  -18.2064    0.0000 C   0  0
   27.3797  -19.6069    0.0000 C   0  0
   28.5701  -20.3072    0.0000 C   0  0
   29.7605  -19.6069    0.0000 C   0  0
   30.9509  -20.3072    0.0000 C   0  0
   29.7605  -18.2064    0.0000 C   0  0
   32.2114  -19.6069    0.0000 C   0  0
   32.2114  -18.2064    0.0000 O   0  0
   33.4018  -20.3072    0.0000 O   0  0
   33.4018  -17.5062    0.0000 C   0  0
   21.2875  -21.7000    0.0000 O   0  0
   18.8847  -18.9069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
  1 19  1  6
  2 20  1  0
M  END
> <Source_Id>
C16505

> <Synonyms>
(10S)-Juvenile hormone III diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(10S)-Juvenile hormone III diol

> <Canonical_Smiles>
COC(=O)\C=C(/C)\CC\C=C(/C)\CC[C@H](O)C(C)(C)O

> <MMDid>
11893

> <Molecular_Formula>
C16H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.19876

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
   21.2935  -20.3129    0.0000 C   0  0  2  0  0  0
   20.1027  -19.6124    0.0000 C   0  0
   22.4842  -19.6124    0.0000 C   0  0
   18.8420  -20.3129    0.0000 C   0  0
   20.1027  -18.2115    0.0000 C   0  0
   23.7451  -20.3129    0.0000 C   0  0
   24.9358  -19.6124    0.0000 C   0  0
   26.1265  -20.3129    0.0000 C   0  0
   24.9358  -18.2115    0.0000 C   0  0
   27.3874  -19.6124    0.0000 C   0  0
   28.5781  -20.3129    0.0000 C   0  0
   29.7689  -19.6124    0.0000 C   0  0
   30.9596  -20.3129    0.0000 C   0  0
   29.7689  -18.2115    0.0000 C   0  0
   32.2204  -19.6124    0.0000 C   0  0
   32.2204  -18.2115    0.0000 O   0  0
   33.4112  -20.3129    0.0000 O   0  0
   21.2935  -21.7061    0.0000 O   0  0
   18.8900  -18.9122    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  6
  2 19  1  0
M  END
> <Source_Id>
C16506

> <Synonyms>
(10S)-Juvenile hormone III acid diol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(10S)-Juvenile hormone III acid diol

> <Canonical_Smiles>
C\C(=C/CC\C(=C\C(=O)O)\C)\CC[C@H](O)C(C)(C)O

> <MMDid>
11894

> <Molecular_Formula>
C15H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.18311

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   21.2935  -20.3129    0.0000 C   0  0  2  0  0  0
   20.1027  -19.6124    0.0000 C   0  0
   22.4842  -19.6124    0.0000 C   0  0
   18.8420  -20.3129    0.0000 C   0  0
   20.1027  -18.2115    0.0000 C   0  0
   23.7451  -20.3129    0.0000 C   0  0
   24.9358  -19.6124    0.0000 C   0  0
   26.1265  -20.3129    0.0000 C   0  0
   24.9358  -18.2115    0.0000 C   0  0
   27.3874  -19.6124    0.0000 C   0  0
   28.5781  -20.3129    0.0000 C   0  0
   29.7689  -19.6124    0.0000 C   0  0
   30.9596  -20.3129    0.0000 C   0  0
   29.7689  -18.2115    0.0000 C   0  0
   32.2204  -19.6124    0.0000 C   0  0
   32.2204  -18.2115    0.0000 O   0  0
   33.4112  -20.3129    0.0000 O   0  0
   33.4112  -17.5111    0.0000 C   0  0
   21.2935  -21.7061    0.0000 O   0  0
   18.8900  -18.9122    0.0000 O   0  0
   21.2935  -23.1061    0.0000 P   0  0
   19.8935  -23.1061    0.0000 O   0  0
   22.6935  -23.1061    0.0000 O   0  0
   21.2935  -24.5061    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
  1 19  1  6
  2 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
M  END
> <Source_Id>
C16507

> <Synonyms>
(10S)-Juvenile hormone III diol phosphate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(10S)-Juvenile hormone III diol phosphate

> <Canonical_Smiles>
COC(=O)\C=C(/C)\CC\C=C(/C)\CC[C@H](OP(=O)(=O)O)C(C)(C)O

> <MMDid>
11895

> <Molecular_Formula>
C16H28O7P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.157267

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   21.2985  -20.6723    0.0000 C   0  0  2  0  0  0
   20.0751  -19.9673    0.0000 C   0  0  2  0  0  0
   20.0868  -21.3771    0.0000 O   0  0
   22.4985  -19.9673    0.0000 C   0  0
   18.8577  -20.6607    0.0000 C   0  0
   20.0694  -18.5635    0.0000 C   0  0
   23.7103  -20.6607    0.0000 C   0  0
   24.9219  -19.9616    0.0000 C   0  0
   26.1337  -20.6547    0.0000 C   0  0
   24.9161  -18.5576    0.0000 C   0  0
   27.3394  -19.9499    0.0000 C   0  0
   28.5511  -20.6490    0.0000 C   0  0
   29.7628  -19.9440    0.0000 C   0  0
   30.9686  -20.6431    0.0000 C   0  0
   29.7628  -18.5459    0.0000 C   0  0
   32.1804  -19.9383    0.0000 C   0  0
   32.1687  -18.5402    0.0000 O   0  0
   33.3863  -20.6373    0.0000 O   0  0
   33.3804  -17.8354    0.0000 C   0  0
   17.6242  -19.9386    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
  2  3  1  1
  5 20  1  0
M  END
> <Source_Id>
C16508

> <Synonyms>
12-trans-Hydroxy juvenile hormone III

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-trans-Hydroxy juvenile hormone III

> <Canonical_Smiles>
COC(=O)\C=C(/C)\CC\C=C(/C)\CC[C@H]1O[C@]1(C)CO

> <MMDid>
11896

> <Molecular_Formula>
C16H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.18311

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   24.9931  -20.4750    0.0000 C   0  0
   26.1791  -19.7202    0.0000 C   0  0  1  0  0  0
   23.8071  -19.8015    0.0000 C   0  0  1  0  0  0
   24.9694  -21.9077    0.0000 C   0  0
   26.1848  -18.4139    0.0000 C   0  0  1  0  0  0
   28.5685  -19.7613    0.0000 C   0  0
   26.2430  -21.1602    0.0000 O   0  0
   22.6326  -20.4866    0.0000 C   0  0  2  0  0  0
   23.7955  -18.4255    0.0000 C   0  0
   23.8187  -22.5187    0.0000 C   0  0
   27.3765  -17.7232    0.0000 C   0  0  2  0  0  0
   24.9874  -17.7346    0.0000 C   0  0
   26.1731  -17.0380    0.0000 C   0  0
   28.5625  -18.4255    0.0000 C   0  0
   22.6326  -21.8452    0.0000 C   0  0  2  0  0  0
   21.4582  -19.8187    0.0000 C   0  0
   22.6206  -19.1106    0.0000 C   0  0
   23.7949  -23.7796    0.0000 O   0  0
   27.3823  -16.3874    0.0000 C   0  0  1  0  0  0
   21.4582  -22.5246    0.0000 C   0  0
   20.3010  -20.4866    0.0000 C   0  0
   28.5452  -15.7196    0.0000 C   0  0
   26.1848  -15.4251    0.0000 C   0  0
   20.3010  -21.8452    0.0000 C   0  0
   29.7083  -16.3990    0.0000 C   0  0
   19.1035  -22.5246    0.0000 O   0  0
   30.8596  -15.7254    0.0000 C   0  0
   32.0224  -16.4048    0.0000 C   0  0
   33.1854  -15.7312    0.0000 C   0  0
   32.0168  -18.0874    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  1
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  1
 10 18  2  0
 11 19  1  1
 15 20  1  6
 16 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  1  0
 22 25  1  0
 24 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 21 24  1  0
M  END
> <Source_Id>
C16509

> <Synonyms>
14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione
 Diketol

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11897

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    8.3300  -16.6600    0.0000 O   0  0
    9.5424  -15.9600    0.0000 C   0  0
   10.7549  -16.6600    0.0000 C   0  0  2  0  0  0
   11.9673  -15.9600    0.0000 C   0  0
   13.1797  -16.6600    0.0000 C   0  0
    9.5424  -14.5602    0.0000 O   0  0
   10.7549  -18.0598    0.0000 N   0  0
   14.5797  -16.6600    0.0000 S   0  0
   15.9797  -16.6600    0.0000 O   0  0
   14.5797  -15.2600    0.0000 O   0  0
   14.5797  -18.0600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  6
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  END
> <Source_Id>
C16511
HMDB02205

> <Synonyms>
L-Homocysteic acid
 (2S)-2-Amino-4-sulfobutanoic acid
L-Homocysteic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
L-Homocysteic acid

> <Canonical_Smiles>
N[C@@H](CCS(=O)(=O)O)C(=O)O

> <MMDid>
11898

> <Molecular_Formula>
C4H9NO5S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.020145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   23.7368  -20.6565    0.0000 C   0  0
   24.9529  -19.9548    0.0000 C   0  0
   22.5205  -19.9548    0.0000 C   0  0
   26.1575  -20.6565    0.0000 C   0  0
   21.3161  -20.6565    0.0000 C   0  0
   27.3737  -19.9548    0.0000 C   0  0
   20.0999  -19.9548    0.0000 C   0  0
   28.5783  -20.6565    0.0000 C   0  0
   18.8955  -20.6565    0.0000 C   0  0
   29.7943  -19.9548    0.0000 C   0  0
   17.6793  -19.9548    0.0000 C   0  0
   31.0104  -20.6565    0.0000 C   0  0
   16.4690  -20.6624    0.0000 N   0  0
   17.6851  -18.5575    0.0000 O   0  0
   32.2150  -19.9548    0.0000 C   0  0
   33.4311  -20.6565    0.0000 C   0  0
   34.6415  -19.9548    0.0000 C   0  0
   35.8519  -20.6565    0.0000 C   0  0
   15.2331  -19.9579    0.0000 C   0  0
   14.0481  -20.6508    0.0000 C   0  0
   12.8481  -19.9667    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
C16512
HMDB02100
LMFA08040013

> <Synonyms>
Palmitoylethanolamide
 Palmidrol
Palmitoylethanolamide
LMFA08040013

> <Source>
KEGG_Compound
HMDB
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Palmitoylethanolamide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NCCO

> <MMDid>
11899

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   12.6700   -8.4700    0.0000 C   0  0
   11.4800   -7.7700    0.0000 C   0  0
   10.2200   -8.4700    0.0000 C   0  0
    9.0300   -7.7700    0.0000 C   0  0
    7.8400   -8.4700    0.0000 O   0  0
    9.0300   -6.3700    0.0000 O   0  0
   13.8600   -7.7700    0.0000 C   0  0
   15.1200   -8.4700    0.0000 C   0  0
   16.3100   -7.7700    0.0000 C   0  0
   17.7100   -7.7700    0.0000 C   0  0
   18.9700   -8.4000    0.0000 C   0  0
   20.1600   -7.7000    0.0000 C   0  0
   21.5600   -7.7000    0.0000 C   0  0
   22.7500   -8.4000    0.0000 C   0  0
   23.9400   -7.7000    0.0000 C   0  0
   25.3400   -7.7000    0.0000 C   0  0
   26.6000   -8.3300    0.0000 C   0  0
   27.7900   -7.6300    0.0000 C   0  0
   29.1900   -7.6300    0.0000 C   0  0
   30.3800   -8.3300    0.0000 C   0  0
   31.5700   -7.6300    0.0000 C   0  0
   32.9700   -7.6300    0.0000 C   0  0
   34.2300   -8.2600    0.0000 C   0  0
   35.4200   -7.5600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source_Id>
C16513
HMDB06528
LMFA04000044
M_clpnd_c

> <Synonyms>
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid
 Docosapentaenoic acid
Clupanodonic acid
LMFA04000044
clupanodonic acid

> <Source>
KEGG_Compound
HMDB
LipidMaps
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
11900

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   26.0859  -19.3614    0.0000 C   0  0  1  0  0  0
   26.0859  -17.9535    0.0000 C   0  0  2  0  0  0
   27.4287  -20.3318    0.0000 O   0  0
   24.8635  -20.0717    0.0000 C   0  0
   24.8635  -17.2558    0.0000 C   0  0  1  0  0  0
   27.2891  -17.2558    0.0000 O   0  0
   27.4351  -21.7269    0.0000 C   0  0
   23.6604  -19.3614    0.0000 C   0  0
   23.6604  -17.9535    0.0000 C   0  0  2  0  0  0
   24.8571  -16.0765    0.0000 C   0  0
   26.2318  -22.4246    0.0000 C   0  0
   28.6382  -22.4180    0.0000 C   0  0
   26.0668  -15.3791    0.0000 O   0  0
   23.6476  -15.3853    0.0000 O   0  0
   25.0223  -21.7269    0.0000 O   0  0
   26.2384  -23.8134    0.0000 O   0  0
   22.4326  -17.2466    0.0000 C   0  0
   21.2088  -17.9555    0.0000 C   0  0
   20.0112  -17.2669    0.0000 C   0  0
   18.7967  -17.9708    0.0000 C   0  0
   17.6164  -17.2920    0.0000 O   0  0
   22.4314  -15.8204    0.0000 O   0  0
   18.7986  -19.3896    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  1  1
  7 11  1  0
  7 12  2  0
 10 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  2  0
  8  9  1  0
  9 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  2  0
 20 23  2  0
M  END
> <Source_Id>
C16519

> <Synonyms>
2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate

> <Canonical_Smiles>
O[C@@H]1[C@@H](OC(=C)C(=O)O)C=C[C@@H]([C@H]1C(=O)O)C(=O)CCC(=O)O

> <MMDid>
11901

> <Molecular_Formula>
C14H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.079435

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   12.3200  -11.0600    0.0000 C   0  0
   13.5324  -11.7600    0.0000 C   0  0
   11.1076  -11.7600    0.0000 C   0  0
   12.3200   -9.6600    0.0000 C   0  0
   14.7279  -11.0696    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
M  END
> <Source_Id>
C16521

> <Synonyms>
Isoprene
 2-Methyl-1,3-butadiene

> <Source>
KEGG_Compound

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Isoprene

> <Canonical_Smiles>
CC(=C)C=C

> <MMDid>
11902

> <Molecular_Formula>
C5H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.0626

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   13.8600  -21.9100    0.0000 C   0  0
   12.6700  -21.2100    0.0000 C   0  0
   11.4100  -21.9100    0.0000 C   0  0
   10.2200  -21.2100    0.0000 C   0  0
    9.0300  -21.9100    0.0000 O   0  0
   10.2200  -19.8100    0.0000 O   0  0
   15.1200  -21.2100    0.0000 C   0  0
   16.3100  -21.9100    0.0000 C   0  0
   17.5000  -21.2100    0.0000 C   0  0
   18.7600  -21.9100    0.0000 C   0  0
   19.9500  -21.2100    0.0000 C   0  0
   21.1400  -21.9100    0.0000 C   0  0
   22.4000  -21.2100    0.0000 C   0  0
   23.8000  -21.2100    0.0000 C   0  0
   24.9900  -21.9100    0.0000 C   0  0
   26.1800  -21.2100    0.0000 C   0  0
   27.5800  -21.2100    0.0000 C   0  0
   28.8400  -21.9100    0.0000 C   0  0
   30.1000  -21.2100    0.0000 C   0  0
   31.3600  -21.9100    0.0000 C   0  0
   32.5500  -21.2100    0.0000 C   0  0
   33.7400  -21.9100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source_Id>
C16522
HMDB05060

> <Synonyms>
Icosatrienoic acid
 Eicosatrienoic acid
 ETA
 11,14,17-Icosatrienoic acid
 (11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid
 11,14,17-Eicosatrienoic acid
 (11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid
Eicosadienoic acid

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Icosatrienoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
11903

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   22.7297  -16.2955    0.0000 C   0  0
   22.2986  -17.6341    0.0000 C   0  0
   21.5908  -15.4783    0.0000 O   0  0
   24.0618  -15.8581    0.0000 C   0  0
   20.8893  -17.6341    0.0000 C   0  0
   23.5423  -18.6966    0.0000 O   0  0
   20.4646  -16.2955    0.0000 C   0  0
   24.3449  -14.4874    0.0000 C   0  0
   25.1042  -16.7846    0.0000 O   0  0
   19.9256  -18.6901    0.0000 O   0  0
   19.3490  -15.8581    0.0000 O   0  0
   23.3024  -13.5543    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  2  0
  8 12  1  0
  5  7  1  0
M  END
> <Source_Id>
C00425
L-DEHYDRO-ASCORBATE
C00425
M_dhdascb_c
M_dhdascb_e

> <Source>
KEGG_Compound
BioCyc
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <Synonyms>
L-dehydro-ascorbate
Dehydroascorbate
Dehydroascorbate
Dehydroascorbate

> <PreferredName>
L-dehydro-ascorbate

> <Canonical_Smiles>
OCC(O)C1OC(=O)C(=O)C1=O

> <MMDid>
11904

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.01644

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   26.9267   -8.8792    0.0000 P   0  0
   27.7586   -8.8792    0.0000 O   0  0
   26.9267   -8.0508    0.0000 O   0  0
   26.9336   -9.7077    0.0000 O   0  0
   28.5871   -8.8792    0.0000 P   0  0
   28.5871   -8.0508    0.0000 O   0  0
   29.4121   -8.8792    0.0000 O   0  0
   28.5871   -9.7077    0.0000 O   0  0
   26.0500   -8.8667    0.0000 O   0  0
   -4.0830   -8.8083    0.0000 C   0  0
   -3.3685   -8.3958    0.0000 C   0  0
   -4.7975   -8.3958    0.0000 C   0  0
   -5.5119   -8.8083    0.0000 C   0  0
   -4.7975   -7.5708    0.0000 C   0  0
   -2.6541   -8.8083    0.0000 C   0  0
   -1.2251   -8.8083    0.0000 C   0  0
   -0.5107   -8.3958    0.0000 C   0  0
   -1.9396   -8.3958    0.0000 C   0  0
   -1.9396   -7.5708    0.0000 C   0  0
    0.2038   -8.8083    0.0000 C   0  0
    1.6328   -8.8083    0.0000 C   0  0
    2.3472   -8.3958    0.0000 C   0  0
    0.9183   -8.3958    0.0000 C   0  0
    0.9183   -7.5708    0.0000 C   0  0
    3.0617   -8.8083    0.0000 C   0  0
    4.4906   -8.8083    0.0000 C   0  0
    5.2051   -8.3958    0.0000 C   0  0
    3.7762   -8.3958    0.0000 C   0  0
    3.7762   -7.5708    0.0000 C   0  0
    5.9196   -8.8083    0.0000 C   0  0
    7.3485   -8.8083    0.0000 C   0  0
    8.0630   -8.3958    0.0000 C   0  0
    6.6341   -8.3958    0.0000 C   0  0
    6.6341   -7.5708    0.0000 C   0  0
    8.7775   -8.8083    0.0000 C   0  0
   10.2064   -8.8083    0.0000 C   0  0
   10.9209   -8.3958    0.0000 C   0  0
    9.4919   -8.3958    0.0000 C   0  0
    9.4919   -7.5708    0.0000 C   0  0
   11.6354   -8.8083    0.0000 C   0  0
   13.0643   -8.8083    0.0000 C   0  0
   13.7788   -8.3958    0.0000 C   0  0
   12.3498   -8.3958    0.0000 C   0  0
   12.3498   -7.5708    0.0000 C   0  0
   14.4932   -8.8083    0.0000 C   0  0
   15.9222   -8.8083    0.0000 C   0  0
   16.6367   -8.3958    0.0000 C   0  0
   15.2077   -8.3958    0.0000 C   0  0
   15.2077   -7.5708    0.0000 C   0  0
   17.3511   -8.8083    0.0000 C   0  0
   18.7801   -8.8083    0.0000 C   0  0
   19.4945   -8.3958    0.0000 C   0  0
   18.0656   -8.3958    0.0000 C   0  0
   18.0656   -7.5708    0.0000 C   0  0
   20.2090   -8.8083    0.0000 C   0  0
   21.6379   -8.8083    0.0000 C   0  0
   22.3524   -8.3958    0.0000 C   0  0
   20.9235   -8.3958    0.0000 C   0  0
   20.9235   -7.5708    0.0000 C   0  0
   23.0669   -8.8083    0.0000 C   0  0
   24.4958   -8.8083    0.0000 C   0  0
   25.2103   -8.3958    0.0000 C   0  0
   23.7814   -8.3958    0.0000 C   0  0
   23.7814   -7.5708    0.0000 C   0  0
 33 30  1  0
 16 18  2  0
 33 34  1  0
 18 15  1  0
 32 35  1  0
  9  1  1  0
 18 19  1  0
 36 37  1  0
  1  2  1  0
 36 38  2  0
 38 35  1  0
 17 20  1  0
 38 39  1  0
 10 11  1  0
 37 40  1  0
  1  3  1  0
 21 22  1  0
 41 42  1  0
 10 12  2  0
 41 43  2  0
 43 40  1  0
 21 23  2  0
 43 44  1  0
 23 20  1  0
 42 45  1  0
  1  4  2  0
 23 24  1  0
 46 47  1  0
 12 13  1  0
 46 48  2  0
 48 45  1  0
 22 25  1  0
 48 49  1  0
  2  5  1  0
 47 50  1  0
 12 14  1  0
 26 27  1  0
 51 52  1  0
  5  6  1  0
 51 53  2  0
 53 50  1  0
 26 28  2  0
 53 54  1  0
 28 25  1  0
 52 55  1  0
 11 15  1  0
 28 29  1  0
 56 57  1  0
  5  7  1  0
 56 58  2  0
 58 55  1  0
 27 30  1  0
 58 59  1  0
  5  8  2  0
 57 60  1  0
 16 17  1  0
 31 32  1  0
 61 62  1  0
 61 63  2  0
 63 60  1  0
 31 33  2  0
 63 64  1  0
 62  9  1  0
M  END
> <Source_Id>
C03543
HMDB01469

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <Synonyms>
Undecaprenyl diphosphate

> <PreferredName>
Undecaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
11905

> <Molecular_Formula>
C55H92O7P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.631829

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   18.5952  -17.2177    0.0000 C   0  0
   17.3912  -17.9130    0.0000 C   0  0
   18.5952  -15.8204    0.0000 C   0  0
   19.8057  -17.9196    0.0000 C   0  0
   16.1743  -17.2242    0.0000 C   0  0
   17.3848  -15.1122    0.0000 C   0  0
   21.0225  -17.2177    0.0000 C   0  0
   19.8057  -19.3231    0.0000 O   0  0
   16.1743  -15.8204    0.0000 C   0  0
   14.9638  -17.9259    0.0000 C   0  0
   21.0225  -15.8204    0.0000 O   0  0
   14.9575  -15.1251    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  7 11  1  0
  9 12  1  0
  6  9  1  0
M  END
> <Source_Id>
C04355
1-34-DIMETHYLPHENYLETHANE-12-DIOL

> <Source>
KEGG_Compound
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <Synonyms>
1-(3,4-dimethylphenyl)ethane-1,2-diol

> <PreferredName>
1-(3,4-dimethylphenyl)ethane-1,2-diol

> <Canonical_Smiles>
Cc1ccc(cc1C)C(O)CO

> <MMDid>
11906

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
   -0.7172    0.3310    0.0000 C   0  0
   -0.7207   -0.5000    0.0000 C   0  0
    0.0034    0.7414    0.0000 N   0  0
   -1.4310    0.7414    0.0000 C   0  0
   -0.0034   -0.9172    0.0000 N   0  0
   -1.4310   -0.9138    0.0000 N   0  0
    0.7207    0.3241    0.0000 C   0  0
   -2.1517    0.3310    0.0000 N   0  0
   -1.4310    1.5724    0.0000 O   0  0
    0.7172   -0.5034    0.0000 C   0  0
   -0.0069   -1.7483    0.0000 O   0  0
   -2.1517   -0.5000    0.0000 C   0  0
    1.4345    0.7379    0.0000 C   0  0
    1.4345   -0.9241    0.0000 O   0  0
   -2.8655   -0.9172    0.0000 N   0  0
    2.1517    0.3310    0.0000 C   0  0
    1.4310    1.5690    0.0000 O   0  0
    2.8655    0.7414    0.0000 C   0  0
    2.1517   -0.5000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  2  0
 16 18  1  0
 16 19  2  0
  7 10  1  0
  8 12  1  0
M  END
> <Source_Id>
C05255
HMDB01410

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <Synonyms>
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine

> <PreferredName>
2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine

> <Canonical_Smiles>
CC(=O)C(=O)C1=NC2=C(N=C(N)NC2=O)N(O)C1O

> <MMDid>
11907

> <Molecular_Formula>
C9H9N5O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.06037

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    2.1483   -0.4069    0.0000 C   0  0
    1.4310   -0.8241    0.0000 C   0  0
    2.8586   -0.8241    0.0000 C   0  0
    2.1483    0.4207    0.0000 C   0  0
    0.7172   -0.4172    0.0000 C   0  0  1  0  0  0
    3.5759   -0.4103    0.0000 C   0  0
    2.8621    0.8310    0.0000 C   0  0
    0.7172    0.4138    0.0000 O   0  0
   -0.0034   -0.8276    0.0000 C   0  0
    3.5793    0.4172    0.0000 C   0  0
    4.2966   -0.8276    0.0000 O   0  0
    0.0000    0.8241    0.0000 C   0  0
   -0.7207   -0.4103    0.0000 O   0  0
   -0.0069   -1.6586    0.0000 O   0  0
    4.2966    0.8310    0.0000 O   0  0
   -0.7172    0.4138    0.0000 C   0  0
    0.0000    1.6552    0.0000 O   0  0
   -1.4310    0.8241    0.0000 C   0  0
   -2.1448    0.4138    0.0000 C   0  0
   -2.8586    0.8241    0.0000 C   0  0
   -2.1448   -0.4172    0.0000 C   0  0
   -3.5793    0.4138    0.0000 C   0  0
   -2.8586   -0.8345    0.0000 C   0  0
   -3.5793   -0.4172    0.0000 C   0  0
   -4.2966    0.8276    0.0000 O   0  0
   -4.2966   -0.8345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  6
  5  9  1  0
  6 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 12 16  1  0
 12 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 24 26  1  0
  7 10  2  0
 23 24  2  0
M  END
> <Source_Id>
C10489
HMDB03572

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <Synonyms>
Rosmarinic acid

> <PreferredName>
Rosmarinic acid

> <Canonical_Smiles>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2

> <MMDid>
11908

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   28.3386  -19.6843    0.0000 C   0  0
   27.9062  -21.0222    0.0000 C   0  0
   27.2051  -18.8605    0.0000 N   0  0
   26.4983  -21.0222    0.0000 N   0  0
   26.0659  -19.6843    0.0000 C   0  0
   29.1090  -21.7123    0.0000 C   0  0
   30.3161  -21.0134    0.0000 C   0  0
   31.5233  -21.7053    0.0000 N   0  0
   25.6963  -22.1247    0.0000 C   0  0
  2  4  1  0
  3  5  2  0
  4  5  1  0
  2  6  1  0
  1  2  2  0
  6  7  1  0
  1  3  1  0
  7  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C15526
HMDB01861

> <Source>
KEGG_Compound
HMDB

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <Synonyms>
3-Methylhistamine

> <PreferredName>
3-Methylhistamine

> <Canonical_Smiles>
Cn1cncc1CCN

> <MMDid>
11909

> <Molecular_Formula>
C6H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.095297

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   20.2630  -13.5780    0.0000 O   0  0
   21.5690  -14.1590    0.0000 O   0  0
   18.6950  -13.1480    0.0000 N   0  0
   18.2820  -14.4180    0.0000 N   0  0
   20.8980  -15.6660    0.0000 N   0  0
   19.5920  -15.0850    0.0000 C   0  0
   20.4130  -14.9990    0.0000 C   0  0  1  0  0  0
   19.1070  -14.4180    0.0000 C   0  0
   19.3620  -13.6330    0.0000 C   0  0
   18.0270  -13.6330    0.0000 C   0  0
   20.7480  -14.2450    0.0000 C   0  0
   18.6950  -12.3230    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3  9  1  0
  3 10  1  0
  3 12  1  0
  4  8  1  0
  4 10  2  0
  7  5  1  1
  6  7  1  0
  6  8  1  0
  7 11  1  0
  8  9  2  0
M  END
> <Synonyms>
1-Methylhistidine

> <Source_Id>
HMDB00001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Methylhistidine

> <Canonical_Smiles>
Cn1cnc(C[C@H](N)C(=O)O)c1

> <MMDid>
11910

> <Molecular_Formula>
C7H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.085127

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   19.3410  -11.4530    0.0000 O   0  0
   20.0560   -9.3910    0.0000 O   0  0
   20.7700  -10.6280    0.0000 O   0  0
   18.6270  -10.2160    0.0000 C   0  0
   19.3410  -10.6280    0.0000 C   0  0
   18.6270   -9.3910    0.0000 C   0  0
   20.0560  -10.2160    0.0000 C   0  0
  1  5  1  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Synonyms>
2-Hydroxybutyric acid
2-hydroxybutyrate
LMFA01050004

> <Source_Id>
HMDB00008
CPD-3564
LMFA01050004

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxybutyric acid

> <Canonical_Smiles>
CCC(O)C(=O)O

> <MMDid>
11911

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   14.6330   -8.4800    0.0000 C   0  0
   12.1170   -8.8820    0.0000 C   0  0
   14.6620   -6.2980    0.0000 C   0  0
   13.8500   -6.4430    0.0000 C   0  0
   16.2570   -8.1900    0.0000 C   0  0
   13.8210   -8.6260    0.0000 C   0  0
   12.1060   -6.8580    0.0000 C   0  0
   15.4450   -8.3350    0.0000 C   0  0
   13.0090   -8.7710    0.0000 C   0  0
   11.4230   -7.3210    0.0000 C   0  0
   16.0060   -6.7830    0.0000 C   0  0
   10.3080   -7.6280    0.0000 C   0  0
   15.1940   -6.9280    0.0000 C   0  0
   16.5380   -7.4140    0.0000 C   0  0
   13.5690   -7.2190    0.0000 C   0  0  2  0  0  0
   14.1010   -7.8500    0.0000 C   0  0
   12.7570   -7.3640    0.0000 C   0  0
   10.8400   -8.2580    0.0000 C   0  0
   14.9130   -7.7040    0.0000 C   0  0  2  0  0  0
   12.4770   -8.1400    0.0000 C   0  0  2  0  0  0
   11.6520   -8.1130    0.0000 C   0  0  2  0  0  0
   10.5890   -6.8520    0.0000 O   0  0
   17.3500   -7.2690    0.0000 O   0  0
   10.5600   -9.0340    0.0000 O   0  0
   11.7120   -8.9360    0.0000 O   0  0
 19  1  1  1
 20  2  1  1
  3  4  1  0
  3 13  1  0
 15  4  1  6
  5  8  1  0
  5 14  1  0
  6  9  1  0
  6 16  1  0
  7 10  1  0
  7 17  1  0
 19  8  1  6
 20  9  1  6
 10 21  1  0
 11 13  2  0
 11 14  1  0
 12 18  1  0
 12 22  1  0
 13 19  1  0
 14 23  2  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 21 18  1  1
 18 24  2  0
 20 21  1  0
 21 25  1  6
M  END
> <Synonyms>
Cortexolone

> <Source_Id>
HMDB00015

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cortexolone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3C2CC[C@@]4(C)C3CC[C@]4(O)C(=O)CO

> <MMDid>
11912

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.9850   -9.7190    0.0000 S   0  0
   20.8430  -10.5440    0.0000 O   0  0
   21.5570   -9.3060    0.0000 O   0  0
   18.6990   -9.3060    0.0000 O   0  0
   18.6990  -10.9560    0.0000 O   0  0
   20.1280   -8.4810    0.0000 O   0  0
   19.4140  -12.1940    0.0000 O   0  0
   22.2720   -8.0690    0.0000 O   0  0
   17.5720   -9.0040    0.0000 O   0  0
   17.2700  -10.1310    0.0000 O   0  0
   18.3970  -10.4330    0.0000 O   0  0
   24.4150   -8.4810    0.0000 O   0  0
   23.7010   -9.7190    0.0000 N   0  0
   19.4140   -9.7190    0.0000 C   0  0  1  0  0  0
   19.4140  -10.5440    0.0000 C   0  0  2  0  0  0
   20.1280   -9.3060    0.0000 C   0  0  2  0  0  0
   20.1280  -10.9560    0.0000 C   0  0  1  0  0  0
   20.8430   -9.7190    0.0000 C   0  0  1  0  0  0
   20.1280  -11.7810    0.0000 C   0  0
   22.2720   -9.7190    0.0000 C   0  0
   22.9860   -9.3060    0.0000 C   0  0  1  0  0  0
   22.9860   -8.4810    0.0000 C   0  0  1  0  0  0
   31.5600   -9.3060    0.0000 C   0  0
   30.8450   -9.7190    0.0000 C   0  0
   32.2740   -9.7190    0.0000 C   0  0
   30.1310   -9.3060    0.0000 C   0  0
   32.9890   -9.3060    0.0000 C   0  0
   29.4160   -9.7190    0.0000 C   0  0
   28.7020   -9.3060    0.0000 C   0  0
   33.7030   -9.7190    0.0000 C   0  0
   27.9880   -9.7190    0.0000 C   0  0
   34.4180   -9.3060    0.0000 C   0  0
   27.2730   -9.3060    0.0000 C   0  0
   26.5590   -9.7190    0.0000 C   0  0
   35.1320   -9.7190    0.0000 C   0  0
   25.8440   -9.3060    0.0000 C   0  0
   23.7010   -8.0690    0.0000 C   0  0
   25.1300   -9.7190    0.0000 C   0  0
   24.4150   -9.3060    0.0000 C   0  0
   35.8470   -9.3060    0.0000 C   0  0
   36.5610   -9.7190    0.0000 C   0  0
   37.2760   -9.3060    0.0000 C   0  0
   25.1300   -5.5940    0.0000 C   0  0
   24.4150   -6.0060    0.0000 C   0  0
   25.1300   -4.7690    0.0000 C   0  0
   24.4150   -6.8310    0.0000 C   0  0
   23.7010   -7.2440    0.0000 C   0  0
   25.8440   -4.3560    0.0000 C   0  0
   37.9900   -9.7190    0.0000 C   0  0
   25.8440   -3.5310    0.0000 C   0  0
   26.5590   -3.1190    0.0000 C   0  0
   26.5590   -2.2940    0.0000 C   0  0
   38.7050   -9.3060    0.0000 C   0  0
   27.2730   -1.8810    0.0000 C   0  0
   39.4190   -9.7190    0.0000 C   0  0
   27.2730   -1.0560    0.0000 C   0  0
   27.9880   -0.6440    0.0000 C   0  0
   40.1340   -9.3060    0.0000 C   0  0
   27.9880    0.1810    0.0000 C   0  0
   40.8480   -9.7190    0.0000 C   0  0
   28.7020    0.5940    0.0000 C   0  0
  1  4  1  0
  1  9  1  0
  1 10  2  0
  1 11  2  0
  2 17  1  0
  2 18  1  0
 18  3  1  6
  3 20  1  0
 14  4  1  6
 15  5  1  6
 16  6  1  1
  7 19  1  0
 22  8  1  6
 12 39  2  0
 13 21  1  0
 13 39  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  6
 21 20  1  1
 21 22  1  0
 22 37  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 30  1  0
 28 29  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 35  1  0
 33 34  1  0
 34 36  1  0
 35 40  1  0
 36 38  1  0
 37 47  2  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 42 49  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 45 48  1  0
 46 47  1  0
 48 50  1  0
 49 53  1  0
 50 51  1  0
 51 52  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 58  1  0
 56 57  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
M  END
> <Synonyms>
3-O-Sulfogalactosylceramide

> <Source_Id>
HMDB00024

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-O-Sulfogalactosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
11913

> <Molecular_Formula>
C48H93NO11S

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.646935

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   14.8400   -8.8000    0.0000 C   0  0
   12.3250   -9.2020    0.0000 C   0  0
   14.8690   -6.6180    0.0000 C   0  0
   14.0570   -6.7630    0.0000 C   0  0
   12.3130   -7.1780    0.0000 C   0  0
   11.6310   -7.6410    0.0000 C   0  0
   16.4650   -8.5100    0.0000 C   0  0
   14.0280   -8.9460    0.0000 C   0  0
   15.6530   -8.6550    0.0000 C   0  0
   13.2160   -9.0910    0.0000 C   0  0
   16.2130   -7.1030    0.0000 C   0  0
   15.4010   -7.2480    0.0000 C   0  0  1  0  0  0
   16.7450   -7.7340    0.0000 C   0  0
   13.7770   -7.5390    0.0000 C   0  0  1  0  0  0
   12.9650   -7.6840    0.0000 C   0  0  1  0  0  0
   14.3090   -8.1700    0.0000 C   0  0  1  0  0  0
   11.8600   -8.4330    0.0000 C   0  0
   15.1210   -8.0240    0.0000 C   0  0  2  0  0  0
   12.6840   -8.4600    0.0000 C   0  0  2  0  0  0
   17.5570   -7.5890    0.0000 O   0  0
   11.3540   -9.0850    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
 12  3  1  1
 14  4  1  6
  5  6  1  0
 15  5  1  1
  6 17  1  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
 16  8  1  1
 18  9  1  6
 19 10  1  6
 11 12  1  0
 11 13  1  0
 12 18  1  0
 13 20  1  0
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 17 19  1  0
 17 21  2  0
M  END
> <Synonyms>
Androsterone

> <Source_Id>
HMDB00031

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Androsterone

> <Canonical_Smiles>
C[C@]12CCC(O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
11914

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   11.2070  -10.6090    0.0000 O   0  0
   14.0650   -9.7840    0.0000 O   0  0
   11.9210  -11.8460    0.0000 O   0  0
   13.3500  -11.0220    0.0000 N   0  0
   11.8350   -8.5510    0.0000 N   0  0
   10.6160   -9.0940    0.0000 N   0  0
   16.2080  -11.0220    0.0000 N   0  0
   12.6360  -10.6090    0.0000 C   0  0  1  0  0  0
   12.6360   -9.7840    0.0000 C   0  0
   11.9210   -9.3720    0.0000 C   0  0
   14.0650  -10.6090    0.0000 C   0  0
   14.7790  -11.0220    0.0000 C   0  0
   11.9210  -11.0220    0.0000 C   0  0
   11.1680   -9.7070    0.0000 C   0  0
   15.4940  -10.6090    0.0000 C   0  0
   11.0280   -8.3800    0.0000 C   0  0
  1 13  1  0
  2 11  2  0
  3 13  2  0
  8  4  1  6
  4 11  1  0
  5 10  1  0
  5 16  1  0
  6 14  1  0
  6 16  2  0
  7 15  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 14  2  0
 11 12  1  0
 12 15  1  0
M  END
> <Synonyms>
Carnosine

> <Source_Id>
HMDB00033

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Carnosine

> <Canonical_Smiles>
NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

> <MMDid>
11915

> <Molecular_Formula>
C9H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.106591

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    2.3820    0.9260    0.0000 N   0  0
    2.3820    0.1010    0.0000 C   0  0
    1.6670   -0.3120    0.0000 N   0  0
    0.9530    0.1010    0.0000 C   0  0
    0.9530    0.9260    0.0000 C   0  0
    1.6670    1.3380    0.0000 C   0  0
    1.6670    2.1630    0.0000 N   0  0
    0.1680   -0.1540    0.0000 N   0  0
   -0.3170    0.5130    0.0000 C   0  0
    0.1680    1.1810    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
Adenine
adenine-ring
Adenine

> <Source_Id>
HMDB00034
ADENINE-RING
DB00173

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Adenine

> <Canonical_Smiles>
Nc1ncnc2nc[nH]c12

> <MMDid>
11916

> <Molecular_Formula>
C5H5N5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.054495

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    8.9240  -10.7730    0.0000 O   0  0
   13.2280  -10.6020    0.0000 C   0  0
   13.2570   -8.4200    0.0000 C   0  0
   12.4440   -8.5650    0.0000 C   0  0
   14.8520  -10.3120    0.0000 C   0  0
   14.0400  -10.4570    0.0000 C   0  0
   10.7010   -8.9800    0.0000 C   0  0
   14.6010   -8.9050    0.0000 C   0  0
   10.2470  -10.2350    0.0000 C   0  0  1  0  0  0
   11.6040  -10.8920    0.0000 C   0  0
   10.7120  -11.0040    0.0000 C   0  0
   10.0180   -9.4420    0.0000 C   0  0
   13.7880   -9.0500    0.0000 C   0  0
   15.1320   -9.5360    0.0000 C   0  0
   12.1640   -9.3410    0.0000 C   0  0
   11.3520   -9.4860    0.0000 C   0  0
   12.4160  -10.7470    0.0000 C   0  0  1  0  0  0
   12.6960   -9.9710    0.0000 C   0  0
   13.5080   -9.8260    0.0000 C   0  0  2  0  0  0
   11.0720  -10.2620    0.0000 C   0  0  2  0  0  0
   11.1750  -11.6870    0.0000 O   0  0
   15.9440   -9.3900    0.0000 O   0  0
   12.9480  -11.3780    0.0000 O   0  0
    9.7410  -10.8860    0.0000 C   0  0
   10.0520  -11.6500    0.0000 C   0  0
    9.5450  -12.3020    0.0000 O   0  0
  1 24  1  0
 19  2  1  1
  3  4  1  0
  3 13  1  0
  4 15  1  0
  5  6  1  0
  5 14  1  0
 19  6  1  6
  7 12  1  0
  7 16  1  0
  8 13  2  0
  8 14  1  0
  9 12  1  0
  9 20  1  0
  9 24  1  1
 10 17  1  0
 20 10  1  6
 20 11  1  1
 11 21  2  0
 13 19  1  0
 14 22  2  0
 15 16  1  0
 15 18  1  0
 16 20  1  0
 17 18  1  0
 17 23  1  1
 18 19  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Synonyms>
Aldosterone

> <Source_Id>
HMDB00037

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Aldosterone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@H](C(O)CO)[C@]4(C[C@H](O)C23)C=O

> <MMDid>
11917

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   12.7550  -11.1020    0.0000 O   0  0
   12.7080   -9.3790    0.0000 O   0  0
   14.8520   -9.7920    0.0000 O   0  0
   14.8750  -10.8470    0.0000 O   0  0
   14.3200  -12.5540    0.0000 O   0  0
   12.5250  -12.5540    0.0000 O   0  0
   13.4230  -10.6170    0.0000 C   0  0  1  0  0  0
   13.4230   -9.7920    0.0000 C   0  0  1  0  0  0
   14.0900  -11.1020    0.0000 C   0  0
   14.1370   -9.3790    0.0000 C   0  0
   13.8350  -11.8860    0.0000 C   0  0
   13.0100  -11.8860    0.0000 C   0  0
  7  1  1  1
  1 12  1  0
  8  2  1  6
  3 10  1  0
  4  9  2  0
  5 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
M  END
> <Synonyms>
Ascorbic acid

> <Source_Id>
HMDB00044

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ascorbic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1OC(=C(O)C1=O)O

> <MMDid>
11918

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
   -5.7020   -0.0780    0.0000 C   0  0
   -4.2720   -0.0780    0.0000 N   0  0
   -4.9870   -0.4910    0.0000 C   0  0  1  0  0  0
   -4.9870   -1.3160    0.0000 C   0  0
   -4.2720   -1.7280    0.0000 C   0  0
   -3.5580   -1.3160    0.0000 O   0  0
   -4.2720   -2.5540    0.0000 O   0  0
   -5.7020    0.7460    0.0000 O   0  0
   -6.4160   -0.4910    0.0000 O   0  0
   -3.5580   -0.4910    0.0000 C   0  0
   -2.8440   -0.0780    0.0000 N   0  0
   -2.1290   -0.4910    0.0000 N   0  0
   -1.4150   -0.0780    0.0000 C   0  0
   -0.7000   -0.4910    0.0000 C   0  0
    0.0140   -0.0780    0.0000 C   0  0
    0.7290   -0.4910    0.0000 C   0  0  1  0  0  0
    1.4430   -0.0780    0.0000 C   0  0
    1.4430    0.7460    0.0000 O   0  0
    2.1580   -0.4910    0.0000 O   0  0
    0.7290   -1.3160    0.0000 N   0  0
  1  3  1  0
  1  8  2  0
  1  9  1  0
  3  2  1  1
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 20  1  1
 17 18  2  0
 17 19  1  0
M  END
> <Synonyms>
Argininosuccinic acid

> <Source_Id>
HMDB00052

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Argininosuccinic acid

> <Canonical_Smiles>
N[C@@H](CCCN\N=C\N[C@@H](CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
11919

> <Molecular_Formula>
C10H18N4O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.122636

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    1.5230   -1.1100    0.0000 C   0  0
    0.7110   -0.9650    0.0000 O   0  0
    1.8030   -1.8860    0.0000 C   0  0
    2.6160   -2.0310    0.0000 C   0  0
    2.0550   -0.4790    0.0000 C   0  0
    2.8670   -0.6250    0.0000 C   0  0
    3.3990    0.0060    0.0000 C   0  0
    4.2110   -0.1390    0.0000 C   0  0
    4.4910   -0.9150    0.0000 C   0  0  1  0  0  0
    5.3030   -1.0600    0.0000 C   0  0  2  0  0  0
    5.9550   -0.5540    0.0000 C   0  0
    6.6380   -1.0170    0.0000 C   0  0
    6.4080   -1.8090    0.0000 C   0  0  2  0  0  0
    7.2200   -1.9550    0.0000 C   0  0
    7.5010   -2.7300    0.0000 O   0  0
    7.7520   -1.3240    0.0000 C   0  0
    8.5640   -1.4690    0.0000 O   0  0
    6.3490   -2.6320    0.0000 O   0  0
    5.5840   -1.8360    0.0000 C   0  0  2  0  0  0
    5.9440   -2.5780    0.0000 C   0  0
    5.0520   -2.4670    0.0000 C   0  0
    4.2400   -2.3220    0.0000 C   0  0  2  0  0  0
    3.7080   -2.9520    0.0000 O   0  0
    3.9600   -1.5460    0.0000 C   0  0  2  0  0  0
    3.1470   -1.4000    0.0000 C   0  0  1  0  0  0
    3.4280   -2.1760    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  3  4  1  0
 25  4  1  1
  5  6  2  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 24  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 18  1  6
 13 19  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 19 20  1  6
 19 21  1  1
 21 22  1  0
 22 23  1  6
 24 22  1  6
 24 25  1  0
 25 26  1  6
M  END
> <Synonyms>
Cortisol

> <Source_Id>
HMDB00063

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cortisol

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
11920

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   -4.0350   -4.8220    0.0000 C   0  0
   -3.2280   -4.6510    0.0000 C   0  0
   -2.9730   -3.8660    0.0000 C   0  0
   -4.5870   -4.2090    0.0000 C   0  0
   -4.3320   -3.4240    0.0000 C   0  0
   -4.8840   -2.8110    0.0000 C   0  0
   -4.6290   -2.0270    0.0000 C   0  0
   -3.8220   -1.8550    0.0000 C   0  0  1  0  0  0
   -3.5670   -1.0710    0.0000 C   0  0  2  0  0  0
   -3.9790   -0.3560    0.0000 C   0  0
   -3.4270    0.2570    0.0000 C   0  0
   -2.6740   -0.0790    0.0000 C   0  0  2  0  0  0
   -1.9590    0.3340    0.0000 C   0  0  1  0  0  0
   -1.2450   -0.0790    0.0000 C   0  0
   -0.5300    0.3340    0.0000 C   0  0
    0.1840   -0.0790    0.0000 C   0  0
    0.8990    0.3340    0.0000 C   0  0
    0.8990    1.1590    0.0000 C   0  0
    1.6130   -0.0790    0.0000 C   0  0
   -1.9590    1.1590    0.0000 C   0  0
   -2.7600   -0.8990    0.0000 C   0  0  2  0  0  0
   -1.9750   -0.6440    0.0000 C   0  0
   -2.2080   -1.5120    0.0000 C   0  0
   -2.4630   -2.2970    0.0000 C   0  0
   -3.2700   -2.4680    0.0000 C   0  0  2  0  0  0
   -3.5250   -3.2530    0.0000 C   0  0  1  0  0  0
   -2.7180   -3.0810    0.0000 C   0  0
   -4.2900   -5.6070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  0
  2  3  1  0
 26  3  1  1
  4  5  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 21 22  1  6
 21 23  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
Cholesterol

> <Source_Id>
HMDB00067

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11921

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   15.7190   -7.6360    0.0000 O   0  0
   14.2900   -7.6360    0.0000 O   0  0
   14.2900   -9.2860    0.0000 N   0  0
   15.7190   -9.2860    0.0000 C   0  0
   15.0050   -8.8740    0.0000 C   0  0
   15.7190  -10.1110    0.0000 C   0  0
   15.0050  -10.5240    0.0000 C   0  0
   14.2900  -10.1110    0.0000 C   0  0
   15.0050   -8.0490    0.0000 C   0  0
  1  9  1  0
  2  9  2  0
  3  5  1  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
Pipecolic acid

> <Source_Id>
HMDB00070

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pipecolic acid

> <Canonical_Smiles>
OC(=O)C1CCCCN1

> <MMDid>
11922

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
   -0.2010   -4.3690    0.0000 O   0  0
   -1.0080   -4.1970    0.0000 C   0  0
   -1.2630   -3.4130    0.0000 C   0  0  2  0  0  0
   -2.0480   -3.1580    0.0000 C   0  0  1  0  0  0
   -2.7150   -3.6430    0.0000 O   0  0
   -2.0480   -2.3330    0.0000 C   0  0
   -1.2630   -2.0780    0.0000 C   0  0  1  0  0  0
   -0.7780   -2.7450    0.0000 O   0  0
   -1.0080   -1.2930    0.0000 N   0  0
   -1.4930   -0.6260    0.0000 C   0  0
   -1.0080    0.0420    0.0000 N   0  0
   -0.2240   -0.2130    0.0000 C   0  0
    0.4910    0.1990    0.0000 C   0  0
    0.4910    1.0240    0.0000 O   0  0
    1.2050   -0.2130    0.0000 N   0  0
    1.2050   -1.0380    0.0000 C   0  0
    0.4910   -1.4510    0.0000 N   0  0
   -0.2240   -1.0380    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  8  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
  9 18  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Synonyms>
Deoxyinosine
Deoxyinosine
Deoxyinosine
Deoxyinosine

> <Source_Id>
HMDB00071
C05512
M_din_c
M_din_e

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyinosine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(O)ncnc23

> <MMDid>
11923

> <Molecular_Formula>
C10H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.085856

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   14.4940  -10.1840    0.0000 C   0  0
   11.9780  -10.5860    0.0000 C   0  0
   14.5230   -8.0010    0.0000 C   0  0
   13.7110   -8.1470    0.0000 C   0  0
   11.9670   -8.5610    0.0000 C   0  0
   11.2840   -9.0240    0.0000 C   0  0
   16.1190   -9.8940    0.0000 C   0  0
   13.6820  -10.3290    0.0000 C   0  0
   15.3070  -10.0390    0.0000 C   0  0
   12.8700  -10.4740    0.0000 C   0  0
   15.8670   -8.4870    0.0000 C   0  0
   15.0550   -8.6320    0.0000 C   0  0
   16.3990   -9.1180    0.0000 C   0  0  1  0  0  0
   13.4310   -8.9230    0.0000 C   0  0
   12.6190   -9.0680    0.0000 C   0  0
   13.9630   -9.5530    0.0000 C   0  0
   11.5140   -9.8170    0.0000 C   0  0
   14.7750   -9.4080    0.0000 C   0  0  2  0  0  0
   12.3380   -9.8440    0.0000 C   0  0  2  0  0  0
   17.2110   -8.9720    0.0000 O   0  0
   11.0080  -10.4680    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
  3 12  2  0
  4 14  1  0
  5  6  1  0
  5 15  1  0
  6 17  1  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
  8 16  1  0
 18  9  1  6
 19 10  1  6
 11 12  1  0
 11 13  1  0
 12 18  1  0
 13 20  1  1
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 17 19  1  0
 17 21  2  0
M  END
> <Synonyms>
Dehydroepiandrosterone

> <Source_Id>
HMDB00077

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dehydroepiandrosterone

> <Canonical_Smiles>
C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O

> <MMDid>
11924

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    2.1320   -1.5390    0.0000 N   0  3
    2.8470   -1.1260    0.0000 C   0  0
    3.5610   -1.5390    0.0000 C   0  0
    1.7200   -0.8240    0.0000 C   0  0
    1.4180   -1.9520    0.0000 C   0  0
    2.5450   -2.2530    0.0000 C   0  0
    4.2760   -1.1260    0.0000 O   0  0
    4.9900   -1.5390    0.0000 P   0  0
    4.5780   -2.2530    0.0000 O   0  0
    5.4030   -0.8240    0.0000 O   0  5
    5.7050   -1.9520    0.0000 O   0  0
    6.4190   -1.5390    0.0000 C   0  0
    7.1340   -1.9520    0.0000 C   0  0  2  0  0  0
    7.8480   -1.5390    0.0000 C   0  0
    8.5630   -1.9520    0.0000 O   0  0
    7.1340   -2.7760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  3  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  6
 14 15  1  0
M  CHG  2   1   1  10  -1
M  END
> <Synonyms>
Glycerophosphocholine
Choline alfoscerate (INN)
 Gliatilin (TN)

> <Source_Id>
HMDB00086
D07349

> <Source>
HMDB
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Glycerophosphocholine

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](O)CO

> <MMDid>
11925

> <Molecular_Formula>
C8H20NO6P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.102826

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   13.8660   -7.2410    0.0000 O   0  0
   13.1510   -9.3030    0.0000 O   0  0
   14.5800   -9.3030    0.0000 O   0  0
   12.4360   -7.2410    0.0000 O   0  0
   16.0090   -8.4780    0.0000 O   0  0
   11.0080   -8.0660    0.0000 O   0  0
   13.8660   -8.0660    0.0000 C   0  0  2  0  0  0
   13.1510   -8.4780    0.0000 C   0  0  1  0  0  0
   14.5800   -8.4780    0.0000 C   0  0  1  0  0  0
   12.4360   -8.0660    0.0000 C   0  0  2  0  0  0
   15.2940   -8.0660    0.0000 C   0  0
   11.7220   -8.4780    0.0000 C   0  0
  7  1  1  1
  8  2  1  6
  9  3  1  1
 10  4  1  6
  5 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Synonyms>
Galactitol
Galactitol
Galactitol

> <Source_Id>
HMDB00107
C01697
M_galt_c

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Galactitol

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO

> <MMDid>
11926

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    1.0790   -1.5940    0.0000 N   0  0
   -0.3500   -1.5940    0.0000 C   0  0
    0.3650   -1.1820    0.0000 C   0  0
   -1.0640   -1.1820    0.0000 O   0  0
    1.0790   -2.4190    0.0000 P   0  0
    1.9040   -2.4190    0.0000 O   0  0
    1.0790   -3.2440    0.0000 O   0  0
    0.2540   -2.4190    0.0000 O   0  0
    1.7940   -1.1820    0.0000 C   0  0
    2.5080   -1.5940    0.0000 C   0  0
    2.5080   -2.4190    0.0000 O   0  0
    3.2230   -1.1820    0.0000 C   0  0
    3.9370   -1.5940    0.0000 O   0  0
  1  3  1  0
  1  5  1  0
  1  9  1  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Synonyms>
Glycerylphosphorylethanolamine

> <Source_Id>
HMDB00114

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycerylphosphorylethanolamine

> <Canonical_Smiles>
OCCN(CC(O)CO)P(=O)(O)O

> <MMDid>
11927

> <Molecular_Formula>
C5H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.055876

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    8.0690   -9.4040    0.0000 O   0  0
   10.2130   -9.8170    0.0000 O   0  0
    9.4980   -9.4040    0.0000 O   0  0
    5.9260  -10.6420    0.0000 O   0  0
    6.6400  -11.8790    0.0000 O   0  0
   16.6430  -11.0540    0.0000 O   0  0
    9.4980  -11.0540    0.0000 N   0  0
   13.0710  -12.2920    0.0000 N   0  0
   15.2140  -11.8790    0.0000 N   0  0
   16.6430  -13.5290    0.0000 N   0  0
   15.2140  -13.5290    0.0000 N   0  0
   17.3580  -12.2920    0.0000 N   0  0
   18.0720  -13.5290    0.0000 N   0  0
    8.7840  -10.6420    0.0000 C   0  0  1  0  0  0
    8.0690  -11.0540    0.0000 C   0  0
    7.3550  -10.6420    0.0000 C   0  0
   10.2130  -10.6420    0.0000 C   0  0
   10.9270  -11.0540    0.0000 C   0  0
    8.7840   -9.8170    0.0000 C   0  0
   12.3560  -11.8790    0.0000 C   0  0
   13.7850  -11.8790    0.0000 C   0  0
   11.6420  -10.6420    0.0000 C   0  0
   10.9270  -11.8790    0.0000 C   0  0
   12.3560  -11.0540    0.0000 C   0  0
   11.6420  -12.2920    0.0000 C   0  0
   14.5000  -12.2920    0.0000 C   0  0
    6.6400  -11.0540    0.0000 C   0  0
   15.9290  -12.2920    0.0000 C   0  0
   15.9290  -13.1170    0.0000 C   0  0
   14.5000  -13.1170    0.0000 C   0  0
   16.6430  -11.8790    0.0000 C   0  0
   17.3580  -13.1170    0.0000 C   0  0
  1 19  1  0
  2 17  2  0
  3 19  2  0
  4 27  1  0
  5 27  2  0
  6 31  2  0
  7 14  1  0
  7 17  1  0
  8 20  1  0
  8 21  1  0
  9 26  1  0
  9 28  2  0
 10 29  1  0
 10 32  1  0
 11 29  2  0
 11 30  1  0
 12 31  1  0
 12 32  2  0
 13 32  1  0
 14 15  1  1
 14 19  1  0
 15 16  1  0
 16 27  1  0
 17 18  1  0
 18 22  2  0
 18 23  1  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
 22 24  1  0
 23 25  2  0
 26 30  2  0
 28 29  1  0
 28 31  1  0
M  END
> <Synonyms>
Folic acid
Folic Acid

> <Source_Id>
HMDB00121
DB00158

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Folic acid

> <Canonical_Smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2N1

> <MMDid>
11928

> <Molecular_Formula>
C19H19N7O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.139683

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   15.4850  -12.1140    0.0000 O   0  0
   16.2000  -12.5270    0.0000 C   0  0
   16.9140  -12.1140    0.0000 C   0  0  2  0  0  0
   17.6290  -12.5270    0.0000 C   0  0  2  0  0  0
   18.3430  -12.1140    0.0000 C   0  0  1  0  0  0
   17.6290  -13.3520    0.0000 O   0  0
   19.0580  -12.5270    0.0000 C   0  0  2  0  0  0
   19.7720  -12.1140    0.0000 C   0  0
   18.3430  -11.2890    0.0000 O   0  0
   16.9140  -11.2890    0.0000 O   0  0
   19.0580  -13.3520    0.0000 O   0  0
   20.4860  -12.5270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  1
  4  5  1  0
  4  6  1  6
  5  7  1  0
  5  9  1  6
  7  8  1  0
  7 11  1  6
  8 12  2  0
M  END
> <Synonyms>
D-Glucose

> <Source_Id>
HMDB00122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Glucose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <MMDid>
11929

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    0.4310   -0.8930    0.0000 O   0  0
    1.1460   -0.4810    0.0000 C   0  0
    2.5740   -0.4810    0.0000 C   0  0  1  0  0  0
    2.5740    0.3440    0.0000 O   0  0
    3.2890   -0.8930    0.0000 C   0  0  2  0  0  0
    3.2890   -1.7180    0.0000 O   0  0
    4.0030   -0.4810    0.0000 C   0  0  2  0  0  0
    4.0030    0.3440    0.0000 O   0  0
    4.7180   -0.8930    0.0000 C   0  0
    1.8600   -0.8930    0.0000 C   0  0
    1.8600   -1.7180    0.0000 O   0  0
    6.1470   -0.8930    0.0000 P   0  0
    6.5590   -0.1790    0.0000 O   0  0
    5.4320   -0.4810    0.0000 O   0  0
    5.7340   -1.6080    0.0000 O   0  0
    6.8610   -1.3060    0.0000 O   0  0
  1  2  1  0
  2 10  1  0
  3  4  1  1
  3  5  1  0
  3 10  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 14  1  0
 10 11  2  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
M  END
> <Synonyms>
Fructose 6-phosphate

> <Source_Id>
HMDB00124

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fructose 6-phosphate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
11930

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   16.2910  -11.0610    0.0000 O   0  0
   14.1480  -12.2990    0.0000 O   0  0
   15.5770  -13.1240    0.0000 O   0  0
   14.1480  -10.6490    0.0000 O   0  0
   15.5770   -9.8240    0.0000 O   0  0
   17.0060  -13.1240    0.0000 O   0  0
   17.7200  -11.8860    0.0000 O   0  0
   14.8620  -11.8860    0.0000 C   0  0  1  0  0  0
   15.5770  -12.2990    0.0000 C   0  0  1  0  0  0
   14.8620  -11.0610    0.0000 C   0  0  2  0  0  0
   16.2910  -11.8860    0.0000 C   0  0  1  0  0  0
   15.5770  -10.6490    0.0000 C   0  0  2  0  0  0
   17.0060  -12.2990    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  8  2  1  6
  9  3  1  1
 10  4  1  1
 12  5  1  1
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  6
M  END
> <Synonyms>
D-Glucuronic acid

> <Source_Id>
HMDB00127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Glucuronic acid

> <Canonical_Smiles>
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
11931

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
   12.8200  -11.7110    0.0000 O   0  0
   12.8200  -14.1860    0.0000 N   0  0
   11.3200  -12.6930    0.0000 N   0  0
   11.3200  -14.0280    0.0000 N   0  0
   13.5340  -12.9480    0.0000 N   0  0
   14.2490  -14.1860    0.0000 N   0  0
   12.1050  -12.9480    0.0000 C   0  0
   12.1050  -13.7730    0.0000 C   0  0
   12.8200  -12.5360    0.0000 C   0  0
   13.5340  -13.7730    0.0000 C   0  0
   10.8360  -13.3610    0.0000 C   0  0
  1  9  2  0
  2  8  1  0
  2 10  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 11  2  0
  5  9  1  0
  5 10  2  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
Guanine

> <Source_Id>
HMDB00132

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guanine

> <Canonical_Smiles>
NC1=NC(=O)c2[nH]cnc2N1

> <MMDid>
11932

> <Molecular_Formula>
C5H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.04941

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   -3.2180   -3.8470    0.0000 C   0  0
   -3.4730   -4.6320    0.0000 C   0  0
   -4.2800   -4.8030    0.0000 C   0  0  1  0  0  0
   -4.5350   -5.5880    0.0000 O   0  0
   -4.8320   -4.1900    0.0000 C   0  0
   -4.5770   -3.4050    0.0000 C   0  0
   -5.1290   -2.7920    0.0000 C   0  0
   -4.8740   -2.0080    0.0000 C   0  0  1  0  0  0
   -5.4260   -1.3950    0.0000 O   0  0
   -4.0670   -1.8360    0.0000 C   0  0  1  0  0  0
   -3.8120   -1.0520    0.0000 C   0  0  2  0  0  0
   -4.2250   -0.3370    0.0000 C   0  0
   -3.6730    0.2760    0.0000 C   0  0
   -2.9190   -0.0600    0.0000 C   0  0  2  0  0  0
   -2.2050    0.3530    0.0000 C   0  0  1  0  0  0
   -1.4900   -0.0600    0.0000 C   0  0
   -0.7760    0.3530    0.0000 C   0  0
   -0.0610   -0.0600    0.0000 C   0  0
   -0.0610   -0.8840    0.0000 O   0  0
    0.6530    0.3530    0.0000 N   0  0
    1.3680   -0.0600    0.0000 C   0  0
    2.0820    0.3530    0.0000 C   0  0
   -2.2050    1.1780    0.0000 C   0  0
   -3.0050   -0.8800    0.0000 C   0  0  2  0  0  0
   -2.2210   -0.6250    0.0000 C   0  0
   -2.4530   -1.4930    0.0000 C   0  0  1  0  0  0
   -1.6460   -1.3220    0.0000 O   0  0
   -2.7080   -2.2780    0.0000 C   0  0
   -3.5150   -2.4490    0.0000 C   0  0  2  0  0  0
   -3.7700   -3.2340    0.0000 C   0  0  1  0  0  0
   -2.9630   -3.0620    0.0000 C   0  0
    2.0820    1.1780    0.0000 O   0  0
    2.7970   -0.0600    0.0000 O   0  0
  1  2  1  0
 30  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  1  0
  8  9  1  1
 10  8  1  1
 10 11  1  0
 10 29  1  0
 11 12  1  6
 11 24  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 24  1  0
 15 16  1  0
 15 23  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 32  2  0
 22 33  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  1
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  6
M  END
> <Synonyms>
Glycocholic acid

> <Source_Id>
HMDB00138

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11933

> <Molecular_Formula>
C26H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.309039

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
    9.8060  -20.8550    0.0000 O   0  0
   10.5200  -20.4420    0.0000 C   0  0
   10.5200  -19.6170    0.0000 C   0  0  1  0  0  0
    9.8060  -19.2050    0.0000 C   0  0
    9.8060  -18.3800    0.0000 O   0  0
   11.2340  -19.2050    0.0000 O   0  0
   11.9490  -19.6170    0.0000 C   0  0  1  0  0  0
   12.6630  -19.2050    0.0000 O   0  0
   13.3780  -19.6170    0.0000 C   0  0
   14.0920  -19.2050    0.0000 C   0  0  2  0  0  0
   14.8070  -19.6170    0.0000 N   0  0
   15.5210  -19.2050    0.0000 C   0  0
   16.2360  -19.6170    0.0000 C   0  0
   16.9500  -19.2050    0.0000 C   0  0
   17.6650  -19.6170    0.0000 C   0  0
   18.3790  -19.2050    0.0000 C   0  0
   19.0940  -19.6170    0.0000 C   0  0
   19.8080  -19.2050    0.0000 C   0  0
   20.5230  -19.6170    0.0000 C   0  0
   21.2370  -19.2050    0.0000 C   0  0
   21.9520  -19.6170    0.0000 C   0  0
   22.6660  -19.2050    0.0000 C   0  0
   23.3800  -19.6170    0.0000 C   0  0
   24.0950  -19.2050    0.0000 C   0  0
   24.8100  -19.6170    0.0000 C   0  0
   25.5240  -19.2050    0.0000 C   0  0
   26.2380  -19.6170    0.0000 C   0  0
   26.9530  -19.2050    0.0000 C   0  0
   27.6670  -19.6170    0.0000 C   0  0
   28.3820  -19.2050    0.0000 C   0  0
   29.0960  -19.6170    0.0000 C   0  0
   29.8110  -19.2050    0.0000 C   0  0
   30.5250  -19.6170    0.0000 C   0  0
   31.2400  -19.2050    0.0000 C   0  0
   31.9540  -19.6170    0.0000 C   0  0
   15.5210  -18.3800    0.0000 O   0  0
   14.0920  -18.3800    0.0000 C   0  0  2  0  0  0
   14.8070  -17.9670    0.0000 O   0  0
   13.3780  -17.9670    0.0000 C   0  0
   12.6630  -18.3800    0.0000 C   0  0
   11.9490  -17.9670    0.0000 C   0  0
   11.9490  -17.1420    0.0000 C   0  0
   12.6630  -16.7300    0.0000 C   0  0
   12.6630  -15.9050    0.0000 C   0  0
   13.3780  -15.4920    0.0000 C   0  0
   13.3780  -14.6670    0.0000 C   0  0
   14.0920  -14.2550    0.0000 C   0  0
   14.0920  -13.4300    0.0000 C   0  0
   14.8070  -13.0170    0.0000 C   0  0
   14.8070  -12.1920    0.0000 C   0  0
   15.5210  -11.7800    0.0000 C   0  0
   15.5210  -10.9550    0.0000 C   0  0
   16.2360  -10.5420    0.0000 C   0  0
   11.9490  -20.4420    0.0000 C   0  0  2  0  0  0
   12.6630  -20.8550    0.0000 O   0  0
   11.2340  -20.8550    0.0000 C   0  0  1  0  0  0
   11.2340  -21.6800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 56  1  0
  3  4  1  1
  3  6  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  1
  7 54  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 37  1  0
 11 12  1  0
 12 13  1  0
 12 36  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 37 38  1  1
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  1
M  END
> <Synonyms>
Glucosylceramide

> <Source_Id>
HMDB00140

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
11934

> <Molecular_Formula>
C48H93NO8

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.690119

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
   -0.1040   -1.6760    0.0000 N   0  0
   -0.5890   -1.0090    0.0000 C   0  0
   -0.1040   -0.3420    0.0000 N   0  0
    0.6800   -0.5960    0.0000 C   0  0
    1.3950   -0.1840    0.0000 N   0  0
    2.1090   -0.5960    0.0000 C   0  0
    2.1090   -1.4220    0.0000 N   0  0
    1.3950   -1.8340    0.0000 C   0  0
    1.3950   -2.6590    0.0000 O   0  0
    0.6800   -1.4220    0.0000 C   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
Hypoxanthine

> <Source_Id>
HMDB00157

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hypoxanthine

> <Canonical_Smiles>
Oc1ncnc2nc[nH]c12

> <MMDid>
11935

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    8.6330  -12.2340    0.0000 C   0  0
   11.4910  -15.5340    0.0000 C   0  0
    8.6330  -13.0590    0.0000 C   0  0  2  0  0  0
   11.4910  -14.7090    0.0000 C   0  0  2  0  0  0
    7.9180  -13.4710    0.0000 C   0  0  2  0  0  0
    7.9180  -14.2960    0.0000 C   0  0  1  0  0  0
   10.7760  -13.4710    0.0000 C   0  0  2  0  0  0
   11.4910  -13.0590    0.0000 C   0  0  1  0  0  0
    8.6330  -14.7090    0.0000 C   0  0  2  0  0  0
   10.7760  -14.2960    0.0000 C   0  0  2  0  0  0
   12.2050  -13.4710    0.0000 C   0  0  1  0  0  0
    9.3470  -14.2960    0.0000 C   0  0  2  0  0  0
    9.3470  -11.8210    0.0000 O   0  0
   12.2050  -15.9460    0.0000 O   0  0
    7.2040  -13.0590    0.0000 O   0  0
    7.2040  -14.7090    0.0000 O   0  0
   10.0620  -13.0590    0.0000 O   0  0
   11.4910  -12.2340    0.0000 O   0  0
    8.6330  -15.5340    0.0000 O   0  0
   12.9200  -13.0590    0.0000 O   0  0
   12.2050  -14.2960    0.0000 O   0  0
    9.3470  -13.4710    0.0000 O   0  0
   10.0620  -14.7090    0.0000 O   0  0
  3  1  1  1
  1 13  1  0
  4  2  1  6
  2 14  1  0
  3  5  1  0
  3 22  1  0
  4 10  1  0
  4 21  1  0
  5  6  1  0
  5 15  1  6
  6  9  1  0
  6 16  1  1
  7  8  1  0
  7 10  1  0
  7 17  1  6
  8 11  1  0
  8 18  1  6
  9 12  1  0
  9 19  1  6
 10 23  1  1
 11 20  1  1
 11 21  1  0
 12 22  1  0
 12 23  1  6
M  END
> <Synonyms>
D-Maltose

> <Source_Id>
HMDB00163

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Maltose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
11936

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    1.7100   -0.7040    0.0000 C   0  0
    0.9960   -0.2910    0.0000 C   0  0  2  0  0  0
    0.2420   -0.6270    0.0000 C   0  0  1  0  0  0
    0.0700   -1.4340    0.0000 O   0  0
   -0.3100   -0.0140    0.0000 C   0  0  1  0  0  0
   -1.1310   -0.1000    0.0000 O   0  0
    0.1020    0.7010    0.0000 C   0  0  1  0  0  0
    0.9090    0.5290    0.0000 O   0  0
   -0.2330    1.4540    0.0000 N   0  0
   -1.0400    1.6260    0.0000 C   0  0
   -1.1260    2.4460    0.0000 N   0  0
   -0.3730    2.7820    0.0000 C   0  0
   -0.1180    3.5660    0.0000 C   0  0
   -0.6700    4.1800    0.0000 O   0  0
    0.6890    3.7380    0.0000 N   0  0
    1.2410    3.1250    0.0000 C   0  0
    0.9860    2.3400    0.0000 N   0  0
    0.1790    2.1690    0.0000 C   0  0
    3.1390   -0.7040    0.0000 P   0  0
    3.5520    0.0110    0.0000 O   0  0
    2.4240   -0.2910    0.0000 O   0  0
    2.7260   -1.4180    0.0000 O   0  0
    3.8530   -1.1160    0.0000 O   0  0
    4.5680   -0.7040    0.0000 P   0  0
    4.1550    0.0110    0.0000 O   0  0
    4.9800   -1.4180    0.0000 O   0  0
    5.2820   -0.2910    0.0000 O   0  0
    5.9970   -0.7040    0.0000 P   0  0
    5.5840   -1.4180    0.0000 O   0  0
    6.4090    0.0110    0.0000 O   0  0
    6.7110   -1.1160    0.0000 O   0  0
  2  1  1  6
  1 21  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
  9 18  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
M  END
> <Synonyms>
Inosine triphosphate

> <Source_Id>
HMDB00189

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Inosine triphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
11937

> <Molecular_Formula>
C10H15N4O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.979767

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
   -0.3190   -4.2360    0.0000 O   0  0
   -1.1260   -4.0640    0.0000 C   0  0
   -1.3810   -3.2800    0.0000 C   0  0  2  0  0  0
   -2.1650   -3.0250    0.0000 C   0  0  1  0  0  0
   -2.8330   -3.5100    0.0000 O   0  0
   -2.1650   -2.2000    0.0000 C   0  0  1  0  0  0
   -2.8330   -1.7150    0.0000 O   0  0
   -1.3810   -1.9450    0.0000 C   0  0  1  0  0  0
   -0.8960   -2.6120    0.0000 O   0  0
   -1.1260   -1.1600    0.0000 N   0  0
   -1.6110   -0.4930    0.0000 C   0  0
   -1.1260    0.1750    0.0000 N   0  0
   -0.3410   -0.0800    0.0000 C   0  0
    0.3730    0.3320    0.0000 C   0  0
    0.3730    1.1570    0.0000 O   0  0
    1.0880   -0.0800    0.0000 N   0  0
    1.0880   -0.9050    0.0000 C   0  0
    0.3730   -1.3180    0.0000 N   0  0
   -0.3410   -0.9050    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  1  6
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Synonyms>
Inosine
Inosine
Inosine
Inosine
Inosine
Inosine

> <Source_Id>
HMDB00195
C00294
M_ins_c
M_ins_e
M_ins_l
M_ins_m

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Inosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)ncnc23

> <MMDid>
11938

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   -0.2350   -0.8490    0.0000 N   0  0
   -0.7200   -0.1820    0.0000 C   0  0
   -0.2350    0.4860    0.0000 C   0  0
    0.5490    0.2310    0.0000 C   0  0
    1.2640    0.6430    0.0000 C   0  0
    1.9780    0.2310    0.0000 C   0  0
    1.9780   -0.5940    0.0000 C   0  0
    1.2640   -1.0070    0.0000 C   0  0
    0.5490   -0.5940    0.0000 C   0  0
   -1.9580   -0.8960    0.0000 C   0  0
   -1.5450   -0.1820    0.0000 C   0  0
   -2.7830   -0.8960    0.0000 O   0  0
   -1.5450   -1.6110    0.0000 O   0  0
  1  2  1  0
  1  9  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
M  END
> <Synonyms>
Indoleacetic acid

> <Source_Id>
HMDB00197

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Indoleacetic acid

> <Canonical_Smiles>
OC(=O)Cc1cc2ccccc2[nH]1

> <MMDid>
11939

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    3.0340    0.0010    0.0000 C   0  0
    3.0340   -0.8240    0.0000 C   0  0
    2.3200   -1.2360    0.0000 C   0  0
    3.7490    0.4140    0.0000 N   0  3
    4.1610   -0.3010    0.0000 C   0  0
    3.3360    1.1280    0.0000 C   0  0
    4.4630    0.8260    0.0000 C   0  0
    1.6050   -0.8240    0.0000 C   0  0
    0.8910   -1.2360    0.0000 O   0  0
    1.6050    0.0010    0.0000 O   0  5
    3.7490   -1.2360    0.0000 O   0  0
    4.4630   -0.8240    0.0000 C   0  0
    4.7180   -0.0390    0.0000 O   0  0
    5.1780   -1.2360    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 11  1  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  2   4   1  10  -1
M  END
> <Synonyms>
L-Acetylcarnitine

> <Source_Id>
HMDB00201

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Acetylcarnitine

> <Canonical_Smiles>
CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
11940

> <Molecular_Formula>
C9H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.115759

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    1.2610   -0.1980    0.0000 C   0  0
    1.8840   -0.7380    0.0000 C   0  0
    2.6640   -0.4680    0.0000 C   0  0
    3.2870   -1.0080    0.0000 N   0  0
    4.0670   -0.7380    0.0000 C   0  0
    4.6910   -1.2780    0.0000 C   0  0
    5.4700   -1.0080    0.0000 C   0  0
    6.2500   -0.7380    0.0000 C   0  0
    6.8730   -1.2780    0.0000 O   0  0
    5.2000   -0.2290    0.0000 C   0  0
    5.7400   -1.7880    0.0000 C   0  0
    4.5350   -2.0880    0.0000 O   0  0
    4.2230    0.0720    0.0000 O   0  0
    0.4810   -0.4680    0.0000 O   0  0
    1.4160    0.6120    0.0000 O   0  0
  1  2  1  0
  1 14  2  0
  1 15  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  2  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  7 10  1  0
  7 11  1  0
  8  9  1  0
M  END
> <Synonyms>
Pantothenic acid
pantothenate
N-[(2r)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-Beta-Alanine

> <Source_Id>
HMDB00210
PANTOTHENATE
DB01783

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Pantothenic acid

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)O

> <MMDid>
11941

> <Molecular_Formula>
C9H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.110674

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -0.0950    0.4120    0.0000 C   0  0  2  0  0  0
    0.6190    0.0000    0.0000 C   0  0  1  0  0  0
    0.6190   -0.8250    0.0000 C   0  0  1  0  0  0
   -0.0950   -1.2380    0.0000 C   0  0  2  0  0  0
   -0.8100   -0.8250    0.0000 C   0  0  2  0  0  0
   -0.8100    0.0000    0.0000 O   0  0
   -0.0950    1.2380    0.0000 C   0  0
    1.3340    0.4120    0.0000 O   0  0
    1.3340   -1.2380    0.0000 O   0  0
   -0.0950   -2.0620    0.0000 N   0  0
   -1.5240   -1.2380    0.0000 O   0  0
    0.6190   -2.4750    0.0000 C   0  0
    1.3340   -2.0620    0.0000 C   0  0
    0.6190   -3.3000    0.0000 O   0  0
   -0.8100    1.6500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  6
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 11  1  1
  7 15  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
N-Acetylgalactosamine

> <Source_Id>
HMDB00212

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylgalactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O

> <MMDid>
11942

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   12.9870  -12.7240    0.0000 C   0  0
   12.2720   -8.1870    0.0000 C   0  0
   12.9870  -11.8990    0.0000 C   0  0
   12.2720   -9.0120    0.0000 C   0  0  1  0  0  0
   12.2720  -10.6620    0.0000 C   0  0  1  0  0  0
   12.9870   -9.4240    0.0000 C   0  0  1  0  0  0
   12.9870  -10.2490    0.0000 C   0  0  1  0  0  0
   11.5580  -10.2490    0.0000 C   0  0  2  0  0  0
   12.2720  -11.4870    0.0000 N   0  0
   11.5580   -7.7740    0.0000 O   0  0
   13.7010  -11.4870    0.0000 O   0  0
   13.7010   -9.0120    0.0000 O   0  0
   13.7010  -10.6620    0.0000 O   0  0
   10.8440  -10.6620    0.0000 O   0  0
   11.5580   -9.4240    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  2 10  1  0
  3  9  1  0
  3 11  2  0
  4  6  1  0
  4 15  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  6
  6  7  1  0
  6 12  1  6
  7 13  1  1
  8 14  1  6
  8 15  1  0
M  END
> <Synonyms>
N-Acetyl-D-glucosamine

> <Source_Id>
HMDB00215

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@H]1O

> <MMDid>
11943

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   16.8660   -8.6130    0.0000 C   0  0
   17.9930   -8.3110    0.0000 C   0  0
   18.7080   -7.8980    0.0000 C   0  0
   16.5640   -7.4860    0.0000 C   0  0
   15.8500   -7.8980    0.0000 C   0  0
   17.2790   -7.8980    0.0000 C   0  0
   19.4220   -8.3110    0.0000 O   0  0
   15.8500   -8.7230    0.0000 O   0  0
   15.1350   -7.4860    0.0000 O   0  0
   17.6910   -7.1840    0.0000 O   0  0
  1  6  1  0
  2  3  1  0
  2  6  1  0
  3  7  1  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
M  END
> <Synonyms>
Mevalonic acid
(R)-mevalonate
(S)-Mevalonate

> <Source_Id>
HMDB00227
MEVALONATE
CPD-350

> <Source>
HMDB
BioCyc
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Mevalonic acid

> <Canonical_Smiles>
CC(O)(CCO)CC(=O)O

> <MMDid>
11944

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    1.7380    1.3740    0.0000 C   0  0
    1.2080    0.7420    0.0000 C   0  0  1  0  0  0
    0.6780    1.3740    0.0000 O   0  0
    1.9220    0.3300    0.0000 O   0  0
    1.9220   -0.4950    0.0000 C   0  0  1  0  0  0
    2.6370   -0.9080    0.0000 C   0  0  2  0  0  0
    2.6370   -1.7320    0.0000 O   0  0
    3.3510   -0.4950    0.0000 C   0  0  2  0  0  0
    4.0660   -0.9080    0.0000 O   0  0
    3.3510    0.3300    0.0000 C   0  0
    4.0660    0.7420    0.0000 O   0  0
    1.2080   -0.9080    0.0000 C   0  0  2  0  0  0
    1.2080   -1.7320    0.0000 N   0  0
    0.4940   -0.4950    0.0000 C   0  0  1  0  0  0
   -0.2210   -0.9080    0.0000 O   0  0
    0.4940    0.3300    0.0000 C   0  0
    2.5510    1.2310    0.0000 O   0  0
    1.4560    2.1500    0.0000 O   0  0
    1.9220   -2.1450    0.0000 C   0  0
    2.7430   -2.2310    0.0000 O   0  0
    1.9220   -2.9700    0.0000 C   0  0
  2  1  1  1
  1 17  2  0
  1 18  1  0
  2  3  1  6
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  1
  5 12  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 13  1  6
 12 14  1  0
 13 19  1  0
 14 15  1  1
 14 16  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
N-Acetylneuraminic acid

> <Source_Id>
HMDB00230

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylneuraminic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
11945

> <Molecular_Formula>
C11H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.105984

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    0.9310   -2.0780    0.0000 N   0  0
    0.2170   -1.6660    0.0000 C   0  0
    0.2170   -0.8410    0.0000 N   0  0
    0.9310   -0.4280    0.0000 C   0  0
    1.6460   -0.8410    0.0000 C   0  0
    2.3600   -0.4280    0.0000 N   0  0
    3.0740   -0.8410    0.0000 C   0  0
    3.0740   -1.6660    0.0000 C   0  0
    2.3600   -2.0780    0.0000 N   0  0
    1.6460   -1.6660    0.0000 C   0  0
    0.9310    0.3960    0.0000 O   0  0
    3.7890   -0.4280    0.0000 C   0  0
    4.5040   -0.8410    0.0000 C   0  0  2  0  0  0
    5.2180   -0.4280    0.0000 C   0  0
    3.7890    0.3960    0.0000 O   0  0
    4.5040   -1.6660    0.0000 O   0  0
   -0.4980   -2.0780    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 12 13  1  0
 12 15  2  0
 13 14  1  6
 13 16  1  0
M  END
> <Synonyms>
Sepiapterin

> <Source_Id>
HMDB00238

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sepiapterin

> <Canonical_Smiles>
C[C@H](O)C(=O)C1=NC2=C(NC1)NC(=NC2=O)N

> <MMDid>
11946

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
   14.3570  -11.9300    0.0000 C   0  0
   15.0920  -12.3340    0.0000 C   0  0
   14.2330  -11.1700    0.0000 N   0  0
   13.5990  -12.3470    0.0000 C   0  0
   15.7920  -11.9470    0.0000 C   0  0
   13.4120  -11.0310    0.0000 C   0  0
   13.0380  -11.7950    0.0000 C   0  0
   16.5850  -12.3210    0.0000 C   0  0
   15.9310  -11.1550    0.0000 N   0  0
   13.0250  -10.3310    0.0000 C   0  0
   15.9450   -9.4280    0.0000 N   0  0
   17.1370  -11.7590    0.0000 C   0  0
   16.7490  -10.9720    0.0000 C   0  0
   13.3990   -9.5670    0.0000 C   0  0
   15.7920   -8.6090    0.0000 C   0  0
   16.7070   -9.5380    0.0000 C   0  0
   17.1240  -10.2660    0.0000 C   0  0
   13.0420   -8.8670    0.0000 C   0  0
   14.1880   -9.4140    0.0000 N   0  0
   16.5500   -8.2220    0.0000 C   0  0
   15.0860   -8.2350    0.0000 C   0  0
   17.1110   -8.7730    0.0000 C   0  0
   13.6220   -8.2770    0.0000 C   0  0
   14.3570   -8.6220    0.0000 C   0  0
   16.6750   -7.4060    0.0000 C   0  0
   17.9260   -8.6460    0.0000 C   0  0
   13.4760   -7.4640    0.0000 C   0  0
   17.4430   -7.1070    0.0000 C   0  0
   12.2260   -8.7420    0.0000 C   0  0
   13.4860  -13.1640    0.0000 C   0  0
   12.7220  -13.4750    0.0000 C   0  0
   12.6100  -14.2920    0.0000 C   0  0
   13.2610  -14.7980    0.0000 O   0  0
   11.8460  -14.6030    0.0000 O   0  0
   16.7310  -13.1330    0.0000 C   0  0
   16.1000  -13.6650    0.0000 C   0  0
   16.2450  -14.4770    0.0000 C   0  0
   17.0210  -14.7570    0.0000 O   0  0
   15.6150  -15.0090    0.0000 O   0  0
   17.9510  -11.8900    0.0000 C   0  0
   12.2250  -11.9340    0.0000 C   0  0
   11.7100   -9.3860    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  4 30  1  0
  5  8  1  0
  5  9  2  0
  6  7  1  0
  6 10  2  0
  7 41  1  0
  8 12  2  0
  8 35  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 40  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 17  1  0
 16 22  2  0
 18 23  2  0
 18 29  1  0
 19 24  1  0
 20 22  1  0
 20 25  1  0
 21 24  2  0
 22 26  1  0
 23 24  1  0
 23 27  1  0
 25 28  2  0
 29 42  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <Synonyms>
Protoporphyrin IX

> <Source_Id>
HMDB00241

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Protoporphyrin IX

> <Canonical_Smiles>
CC1=C(C=C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C=C)c5C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O

> <MMDid>
11947

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
    9.2080   -9.7590    0.0000 O   0  0
    9.6200  -11.0280    0.0000 C   0  0
    8.7960  -11.0280    0.0000 C   0  0
    9.8750  -10.2440    0.0000 C   0  0
    8.5400  -10.2440    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
M  END
> <Synonyms>
Tetrahydrofuran

> <Source_Id>
HMDB00246

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrofuran

> <Canonical_Smiles>
C1CCOC1

> <MMDid>
11948

> <Molecular_Formula>
C4H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.057515

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   -3.9240    0.1690    0.0000 O   0  0
   -3.9240   -0.6560    0.0000 C   0  0
   -3.2090   -1.0690    0.0000 C   0  0
   -3.2090   -1.8940    0.0000 N   0  0
   -2.4950   -0.6560    0.0000 C   0  0
   -2.4950    0.1690    0.0000 O   0  0
   -1.7800   -1.0690    0.0000 C   0  0
   -1.0660   -0.6560    0.0000 C   0  0
   -0.3510   -1.0690    0.0000 C   0  0
    0.3630   -0.6560    0.0000 C   0  0
    1.0780   -1.0690    0.0000 C   0  0
    1.7920   -0.6560    0.0000 C   0  0
    2.5060   -1.0690    0.0000 C   0  0
    3.2210   -0.6560    0.0000 C   0  0
    3.9350   -1.0690    0.0000 C   0  0
    4.6500   -0.6560    0.0000 C   0  0
    5.3640   -1.0690    0.0000 C   0  0
    6.0790   -0.6560    0.0000 C   0  0
    6.7930   -1.0690    0.0000 C   0  0
    7.5080   -0.6560    0.0000 C   0  0
    8.2220   -1.0690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
Sphingosine
Sphingosine

> <Source_Id>
HMDB00252
DB03203

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Sphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(O)C(N)CO

> <MMDid>
11949

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
   11.3520   -8.3810    0.0000 C   0  0
   14.5280   -7.3330    0.0000 C   0  0
   12.0120   -7.7350    0.0000 C   0  0
   14.5560   -5.1500    0.0000 C   0  0
   13.7440   -5.2950    0.0000 C   0  0
   11.3180   -6.1730    0.0000 C   0  0
   12.0000   -5.7100    0.0000 C   0  0
   16.1520   -7.0420    0.0000 C   0  0
   13.7150   -7.4780    0.0000 C   0  0
   15.3400   -7.1870    0.0000 C   0  0
   12.9030   -7.6230    0.0000 C   0  0
   15.9000   -5.6360    0.0000 C   0  0
   11.0410   -7.6170    0.0000 C   0  0
   15.0880   -5.7810    0.0000 C   0  0
   16.4320   -6.2660    0.0000 C   0  0  2  0  0  0
   13.4640   -6.0710    0.0000 C   0  0
   11.5470   -6.9660    0.0000 C   0  0  2  0  0  0
   12.6520   -6.2160    0.0000 C   0  0  1  0  0  0
   13.9960   -6.7020    0.0000 C   0  0  1  0  0  0
   14.8080   -6.5570    0.0000 C   0  0  2  0  0  0
   12.3720   -6.9920    0.0000 C   0  0  1  0  0  0
   10.2230   -7.5040    0.0000 O   0  0
   17.2440   -6.1210    0.0000 O   0  0
  1 13  1  0
 20  2  1  1
 21  3  1  1
  4  5  1  0
  4 14  2  0
  5 16  1  0
  6  7  1  0
  6 17  1  0
 18  7  1  1
  8 10  1  0
  8 15  1  0
  9 11  1  0
 19  9  1  1
 20 10  1  6
 21 11  1  6
 12 14  1  0
 12 15  1  0
 17 13  1  1
 13 22  2  0
 14 20  1  0
 15 23  1  6
 16 18  1  0
 16 19  1  0
 17 21  1  0
 18 21  1  0
 19 20  1  0
M  END
> <Synonyms>
Pregnenolone

> <Source_Id>
HMDB00253

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pregnenolone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2C3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11950

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    7.4720   -9.0810    0.0000 C   0  0
    6.7580   -9.4930    0.0000 C   0  0
    6.7580  -10.3180    0.0000 C   0  0
    6.0430   -9.0810    0.0000 C   0  0
    6.0430   -8.2560    0.0000 C   0  0
    5.3280   -7.8430    0.0000 C   0  0
    5.3280   -7.0180    0.0000 C   0  0
    6.0430   -6.6060    0.0000 C   0  0
    4.6140   -6.6060    0.0000 C   0  0
    4.6140   -5.7810    0.0000 C   0  0
    3.9000   -5.3680    0.0000 C   0  0
    3.9000   -4.5430    0.0000 C   0  0
    4.6140   -4.1310    0.0000 C   0  0
    3.1850   -4.1310    0.0000 C   0  0
    3.1850   -3.3060    0.0000 C   0  0
    2.4710   -2.8930    0.0000 C   0  0
    2.4710   -2.0680    0.0000 C   0  0
    3.1850   -1.6560    0.0000 C   0  0
    3.9000   -2.0680    0.0000 C   0  0
    3.1850   -0.8310    0.0000 C   0  0
    2.4710   -0.4180    0.0000 C   0  0
    2.4710    0.4070    0.0000 C   0  0
    3.1850    0.8190    0.0000 C   0  0
    3.9000    0.4070    0.0000 C   0  0
    4.6140    0.8190    0.0000 C   0  0
    5.3280    0.4070    0.0000 C   0  0
    5.3280   -0.4180    0.0000 C   0  0
    4.6140   -0.8310    0.0000 C   0  0
    6.0430   -0.8310    0.0000 C   0  0
    3.1850    1.6440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
M  END
> <Synonyms>
Squalene

> <Source_Id>
HMDB00256

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Squalene

> <Canonical_Smiles>
CC(=CCC\C(=C/CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
11951

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    2.3510    0.1450    0.0000 S   0  0
    2.3510    0.9700    0.0000 S   0  0
    3.1760    0.1450    0.0000 O   0  0
    2.3510   -0.6800    0.0000 O   0  0
    1.5260    0.1450    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
Thiosulfate

> <Source_Id>
HMDB00257

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thiosulfate

> <Canonical_Smiles>
OS(=O)(=S)[O-]

> <MMDid>
11952

> <Molecular_Formula>
HO3S2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
112.936163

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   16.7160  -11.0210    0.0000 C   0  0
   14.2010  -11.4230    0.0000 C   0  0
   16.7450   -8.8390    0.0000 C   0  0
   15.9330   -8.9840    0.0000 C   0  0
   14.1890   -9.3990    0.0000 C   0  0
   13.5070   -9.8620    0.0000 C   0  0
   18.3410  -10.7310    0.0000 C   0  0
   17.5290  -10.8760    0.0000 C   0  0
   18.0890   -9.3240    0.0000 C   0  0
   15.0920  -11.3120    0.0000 C   0  0
   12.4120  -11.1930    0.0000 C   0  0
   17.2770   -9.4700    0.0000 C   0  0  2  0  0  0
   18.6210   -9.9550    0.0000 C   0  0  2  0  0  0
   15.6530   -9.7600    0.0000 C   0  0
   14.8410   -9.9050    0.0000 C   0  0  1  0  0  0
   13.7360  -10.6540    0.0000 C   0  0  2  0  0  0
   15.9040  -11.1660    0.0000 C   0  0  1  0  0  0
   13.2300  -11.3060    0.0000 C   0  0
   16.1850  -10.3910    0.0000 C   0  0  2  0  0  0
   16.9970  -10.2450    0.0000 C   0  0  2  0  0  0
   14.5600  -10.6810    0.0000 C   0  0  2  0  0  0
   12.1010  -10.4280    0.0000 O   0  0
   19.4330   -9.8100    0.0000 O   0  0
   16.4360  -11.7970    0.0000 O   0  0
   13.5400  -12.0700    0.0000 O   0  0
 20  1  1  1
 21  2  1  1
  3  4  1  0
 12  3  1  6
  4 14  1  0
  5  6  1  0
 15  5  1  1
  6 16  1  0
  7  8  1  0
  7 13  1  0
 20  8  1  6
  9 12  1  0
  9 13  1  0
 10 17  1  0
 21 10  1  6
 11 18  1  0
 11 22  1  0
 12 20  1  0
 13 23  1  6
 14 15  1  0
 19 14  1  1
 15 21  1  0
 16 18  1  1
 16 21  1  0
 17 19  1  0
 17 24  1  1
 18 25  2  0
 19 20  1  0
M  END
> <Synonyms>
Tetrahydrocorticosterone

> <Source_Id>
HMDB00268

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrocorticosterone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CCC3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
11953

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
   -3.2660   -0.6630    0.0000 C   0  0
   -2.5520   -1.0760    0.0000 C   0  0
   -2.5520   -1.9010    0.0000 N   0  0
   -1.8370   -0.6630    0.0000 C   0  0
   -1.8370    0.1620    0.0000 O   0  0
   -1.1230   -1.0760    0.0000 C   0  0
   -0.4080   -0.6630    0.0000 C   0  0
    0.3060   -1.0760    0.0000 C   0  0
    1.0210   -0.6630    0.0000 C   0  0
    1.7350   -1.0760    0.0000 C   0  0
    2.4500   -0.6630    0.0000 C   0  0
    3.1640   -1.0760    0.0000 C   0  0
    3.8790   -0.6630    0.0000 C   0  0
    4.5930   -1.0760    0.0000 C   0  0
    5.3080   -0.6630    0.0000 C   0  0
    6.0220   -1.0760    0.0000 C   0  0
    6.7360   -0.6630    0.0000 C   0  0
    7.4510   -1.0760    0.0000 C   0  0
    8.1650   -0.6630    0.0000 C   0  0
    8.8800   -1.0760    0.0000 C   0  0
   -4.6950   -0.6630    0.0000 P   0  0
   -5.1080   -1.3780    0.0000 O   0  0
   -3.9810   -1.0760    0.0000 O   0  0
   -4.2830    0.0510    0.0000 O   0  0
   -5.4100   -0.2510    0.0000 O   0  0
  1  2  1  0
  1 23  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
M  END
> <Synonyms>
Sphingosine 1-phosphate

> <Source_Id>
HMDB00277

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sphingosine 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(O)C(N)COP(=O)(O)O

> <MMDid>
11954

> <Molecular_Formula>
C18H38NO5P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.248761

$$$$

  SciTegic01210910592D

 38 40  0  0  1  0            999 V2000
   -1.3700    0.0930    0.0000 C   0  0  2  0  0  0
   -0.6560   -0.3200    0.0000 C   0  0  2  0  0  0
   -0.6560   -1.1450    0.0000 C   0  0  1  0  0  0
   -1.3700   -1.5570    0.0000 O   0  0
   -2.0850   -1.1450    0.0000 C   0  0  1  0  0  0
   -2.0850   -0.3200    0.0000 C   0  0  1  0  0  0
    0.0590    0.0930    0.0000 N   0  0
   -2.7990    0.0930    0.0000 O   0  0
   -1.3700    0.9180    0.0000 O   0  0
   -2.7990   -1.5570    0.0000 O   0  0
    0.0590   -1.5570    0.0000 O   0  0
    0.0590    0.9180    0.0000 C   0  0
   -0.6560    1.3300    0.0000 O   0  0
    0.7730    1.3300    0.0000 C   0  0
    0.3610   -0.4300    0.0000 O   0  0
    1.4880   -0.7320    0.0000 O   0  0
    0.7730   -1.1450    0.0000 P   0  0
    1.1860   -1.8590    0.0000 O   0  0
    2.2020   -1.1450    0.0000 P   0  0
    1.7900   -1.8590    0.0000 O   0  0
    2.9170   -1.5570    0.0000 O   0  0
    2.6150   -0.4300    0.0000 O   0  0
    3.6310   -1.1450    0.0000 C   0  0
    4.3460   -1.5570    0.0000 C   0  0  2  0  0  0
    5.0990   -1.2220    0.0000 C   0  0  2  0  0  0
    5.6510   -1.8350    0.0000 C   0  0  2  0  0  0
    5.2390   -2.5490    0.0000 C   0  0  1  0  0  0
    4.4320   -2.3780    0.0000 O   0  0
    5.2710   -0.4150    0.0000 C   0  0
    6.4720   -1.7480    0.0000 C   0  0
    5.5740   -3.3030    0.0000 N   0  0
    6.7300   -4.1430    0.0000 N   0  0
    5.4250   -4.7240    0.0000 C   0  0
    5.0890   -3.9700    0.0000 C   0  0
    6.2450   -4.8100    0.0000 C   0  0
    6.5810   -5.5640    0.0000 O   0  0
    6.3950   -3.3890    0.0000 C   0  0
    6.8800   -2.7220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  9  1  6
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3 11  1  6
  4  5  1  0
  5  6  1  0
  5 10  1  6
  6  8  1  1
  7 12  1  0
 11 17  1  0
 12 13  2  0
 12 14  1  0
 15 17  1  0
 16 17  1  0
 16 19  1  0
 17 18  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
 24 23  1  6
 24 25  1  0
 24 28  1  0
 25 26  1  0
 25 29  1  1
 26 27  1  0
 26 30  1  1
 27 28  1  0
 27 31  1  6
 31 34  1  0
 31 37  1  0
 32 35  1  0
 32 37  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 37 38  2  0
M  END
> <Synonyms>
Uridine diphosphate-N-acetylglucosamine

> <Source_Id>
HMDB00290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uridine diphosphate-N-acetylglucosamine

> <Canonical_Smiles>
C[C@H]1[C@@H](C)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)N3C=CC(=O)NC3=O

> <MMDid>
11955

> <Molecular_Formula>
C18H29N3O15P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.107396

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   14.9100   -5.1130    0.0000 O   0  0
   12.7670   -2.2260    0.0000 O   0  0
   13.4820   -5.9380    0.0000 O   0  0
   14.1960   -1.4010    0.0000 O   0  0
   14.9100   -2.6380    0.0000 O   0  0
   13.4820   -3.4630    0.0000 C   0  0
   13.4820   -2.6380    0.0000 C   0  0  1  0  0  0
   14.1960   -3.8760    0.0000 C   0  0
   12.7670   -3.8760    0.0000 C   0  0
   14.1960   -4.7010    0.0000 C   0  0
   13.4820   -5.1130    0.0000 C   0  0
   12.7670   -4.7010    0.0000 C   0  0
   14.1960   -2.2260    0.0000 C   0  0
   14.9100   -5.9380    0.0000 C   0  0
  1 10  1  0
  1 14  1  0
  7  2  1  6
  3 11  1  0
  4 13  1  0
  5 13  2  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  7 13  1  0
  8 10  1  0
  9 12  2  0
 10 11  2  0
 11 12  1  0
M  END
> <Synonyms>
Vanillylmandelic acid

> <Source_Id>
HMDB00291

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vanillylmandelic acid

> <Canonical_Smiles>
COc1cc(ccc1O)[C@H](O)C(=O)O

> <MMDid>
11956

> <Molecular_Formula>
C9H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.052825

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.3680   -1.8270    0.0000 N   0  0
   -0.1170   -1.1600    0.0000 C   0  0
    0.3680   -0.4920    0.0000 N   0  0
    1.1520   -0.7470    0.0000 C   0  0
    1.8670   -0.3350    0.0000 N   0  0
    2.5820   -0.7470    0.0000 C   0  0
    3.2960   -0.3350    0.0000 O   0  0
    2.5820   -1.5720    0.0000 N   0  0
    1.8670   -1.9850    0.0000 C   0  0
    1.8670   -2.8100    0.0000 O   0  0
    1.1520   -1.5720    0.0000 C   0  0
  1  2  1  0
  1 11  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
Xanthine

> <Source_Id>
HMDB00292

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Xanthine

> <Canonical_Smiles>
O=C1NC(=O)C2=NC=NC2=N1

> <MMDid>
11957

> <Molecular_Formula>
C5H2N4O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.017776

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    1.7360   -0.6500    0.0000 C   0  0
    1.0220   -0.2370    0.0000 C   0  0  2  0  0  0
    0.2680   -0.5730    0.0000 C   0  0  1  0  0  0
    0.0960   -1.3800    0.0000 O   0  0
   -0.2840    0.0400    0.0000 C   0  0  1  0  0  0
   -1.1050   -0.0460    0.0000 O   0  0
    0.1280    0.7550    0.0000 C   0  0  1  0  0  0
    0.9350    0.5830    0.0000 O   0  0
   -0.2070    1.5080    0.0000 N   0  0
   -1.0140    1.6800    0.0000 C   0  0
   -1.1000    2.5000    0.0000 N   0  0
   -0.3470    2.8360    0.0000 C   0  0
   -0.0920    3.6200    0.0000 C   0  0
   -0.6440    4.2340    0.0000 O   0  0
    0.7150    3.7920    0.0000 N   0  0
    1.2670    3.1790    0.0000 C   0  0
    2.0740    3.3500    0.0000 O   0  0
    1.0120    2.3940    0.0000 N   0  0
    0.2050    2.2230    0.0000 C   0  0
    3.1650   -0.6500    0.0000 P   0  0
    3.5770    0.0650    0.0000 O   0  0
    2.4500   -0.2370    0.0000 O   0  0
    5.6100   -1.3640    0.0000 O   0  0
    2.7520   -1.3640    0.0000 O   0  0
    3.8790   -1.0620    0.0000 O   0  0
    4.5940   -0.6500    0.0000 P   0  0
    4.1810    0.0650    0.0000 O   0  0
    5.0060   -1.3640    0.0000 O   0  0
    5.3080   -0.2370    0.0000 O   0  0
    6.0230   -0.6500    0.0000 P   0  0
    6.4350    0.0650    0.0000 O   0  0
    6.7370   -1.0620    0.0000 O   0  0
  2  1  1  6
  1 22  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
  9 19  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 20 24  1  0
 20 25  1  0
 23 30  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
Xanthosine 5-triphosphate

> <Source_Id>
HMDB00293

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Xanthosine 5-triphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3c(O)nc(O)nc23

> <MMDid>
11958

> <Molecular_Formula>
C10H15N4O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.974682

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   -0.3220   -4.6460    0.0000 O   0  0
   -1.1280   -4.4740    0.0000 C   0  0
   -1.3830   -3.6900    0.0000 C   0  0  2  0  0  0
   -2.1680   -3.4350    0.0000 C   0  0  1  0  0  0
   -2.8350   -3.9200    0.0000 O   0  0
   -2.1680   -2.6100    0.0000 C   0  0  1  0  0  0
   -2.8350   -2.1250    0.0000 O   0  0
   -1.3830   -2.3550    0.0000 C   0  0  1  0  0  0
   -0.8980   -3.0220    0.0000 O   0  0
   -1.1280   -1.5700    0.0000 N   0  0
   -1.6130   -0.9030    0.0000 C   0  0
   -1.1280   -0.2350    0.0000 N   0  0
   -0.3440   -0.4900    0.0000 C   0  0
    0.3710   -0.0780    0.0000 C   0  0
    0.3710    0.7470    0.0000 O   0  0
    1.0850   -0.4900    0.0000 N   0  0
    1.0850   -1.3150    0.0000 C   0  0
    1.8000   -1.7280    0.0000 O   0  0
    0.3710   -1.7280    0.0000 N   0  0
   -0.3440   -1.3150    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  1  6
 10 11  1  0
 10 20  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
M  END
> <Synonyms>
Xanthosine
Xanthosine
Xanthosine

> <Source_Id>
HMDB00299
C01762
M_xtsn_c

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Xanthosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)nc(O)nc23

> <MMDid>
11959

> <Molecular_Formula>
C10H12N4O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.075686

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
   16.9390  -13.9200    0.0000 P   0  0
   18.3680  -13.9200    0.0000 P   0  0
   20.5980  -15.1530    0.0000 O   0  0
   14.7960  -14.3330    0.0000 O   0  0
   21.4370  -13.1900    0.0000 O   0  0
   22.6380  -14.5240    0.0000 O   0  0
   16.2250  -14.3330    0.0000 O   0  0
   14.7960  -11.8580    0.0000 O   0  0
   13.3670  -12.6830    0.0000 O   0  0
   19.0830  -14.3330    0.0000 O   0  0
   16.2250  -12.6830    0.0000 O   0  0
   17.6540  -13.5080    0.0000 O   0  0
   12.6520  -13.9200    0.0000 O   0  0
   23.0460  -15.4970    0.0000 O   0  0
   16.5270  -13.2060    0.0000 O   0  0
   17.9560  -14.6350    0.0000 O   0  0
   17.3520  -14.6350    0.0000 O   0  0
   18.7810  -13.2060    0.0000 O   0  0
   22.7470  -18.3400    0.0000 O   0  0
   21.7400  -16.0790    0.0000 N   0  0
   22.8960  -16.9180    0.0000 N   0  0
   21.2650  -13.9970    0.0000 C   0  0  1  0  0  0
   21.8170  -14.6100    0.0000 C   0  0  2  0  0  0
   20.5120  -14.3330    0.0000 C   0  0  1  0  0  0
   21.4050  -15.3250    0.0000 C   0  0  1  0  0  0
   14.7960  -12.6830    0.0000 C   0  0  1  0  0  0
   14.0810  -13.0950    0.0000 C   0  0  2  0  0  0
   15.5100  -13.0950    0.0000 C   0  0  2  0  0  0
   14.0810  -13.9200    0.0000 C   0  0  1  0  0  0
   15.5100  -13.9200    0.0000 C   0  0  2  0  0  0
   19.7970  -13.9200    0.0000 C   0  0
   13.3670  -14.3330    0.0000 C   0  0
   22.5610  -16.1650    0.0000 C   0  0
   21.2560  -16.7460    0.0000 C   0  0
   21.5910  -17.5000    0.0000 C   0  0
   22.4120  -17.5860    0.0000 C   0  0
  1  7  1  0
  1 12  1  6
  1 15  1  0
  1 17  2  0
  2 10  1  1
  2 12  1  0
  2 16  1  6
  2 18  2  0
  3 24  1  0
  3 25  1  0
  4 29  1  0
  4 30  1  0
 22  5  1  1
 23  6  1  1
 30  7  1  1
 26  8  1  6
 27  9  1  6
 10 31  1  0
 28 11  1  1
 13 32  1  0
 14 33  2  0
 19 36  2  0
 25 20  1  6
 20 33  1  0
 20 34  1  0
 21 33  1  0
 21 36  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 31  1  6
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 32  1  6
 34 35  2  0
 35 36  1  0
M  END
> <Synonyms>
Uridine diphosphategalactose

> <Source_Id>
HMDB00302

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uridine diphosphategalactose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
11960

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910592D

 39 41  0  0  1  0            999 V2000
   -1.8990    2.6370    0.0000 C   0  0
   -1.5640    1.8840    0.0000 C   0  0
   -0.1050   -0.9420    0.0000 C   0  0
   -0.8200   -0.5300    0.0000 C   0  0
   -2.7200    2.7230    0.0000 C   0  0
   -1.5740   -0.8650    0.0000 C   0  0
   -2.1260   -0.2520    0.0000 C   0  0
   -1.7130    0.4620    0.0000 C   0  0
   -2.8690    1.3020    0.0000 C   0  0
   -3.2050    2.0560    0.0000 N   0  0
   -2.0490    1.2160    0.0000 N   0  0
   -3.0550    3.4770    0.0000 O   0  0
   -1.7450   -1.6720    0.0000 O   0  0
   -2.9460   -0.3380    0.0000 O   0  0
   -3.3540    0.6350    0.0000 O   0  0
    1.7360   -0.2280    0.0000 O   0  0
    0.6090   -0.5300    0.0000 O   0  0
   -0.9060    0.2910    0.0000 O   0  0
    2.0380   -1.3550    0.0000 O   0  0
    0.9110   -1.6570    0.0000 O   0  0
    1.3240   -0.9420    0.0000 P   0  0
    2.7530   -0.9420    0.0000 P   0  0
    2.3400   -0.2280    0.0000 O   0  0
    3.1650   -1.6570    0.0000 O   0  0
    3.4670   -0.5300    0.0000 O   0  0
    4.1820   -0.9420    0.0000 C   0  0
    4.8960   -0.5300    0.0000 C   0  0
    5.6100   -0.9420    0.0000 C   0  0
    5.6100   -1.7670    0.0000 C   0  0
    4.8960   -2.1800    0.0000 C   0  0
    4.1820   -1.7670    0.0000 O   0  0
    6.3250   -2.1800    0.0000 O   0  0
    4.8960   -3.0050    0.0000 C   0  0
    4.1820   -3.4170    0.0000 O   0  0
    6.3250   -0.5300    0.0000 O   0  0
    4.8960    0.2950    0.0000 N   0  0
    4.1820    0.7080    0.0000 C   0  0
    3.4670    0.2950    0.0000 O   0  0
    4.1820    1.5330    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  2 11  1  0
  3  4  1  0
  3 17  1  0
  4  6  1  0
  4 18  1  0
  5 10  1  0
  5 12  2  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  7 14  1  0
  8 11  1  0
  8 18  1  0
  9 10  1  0
  9 11  1  0
  9 15  2  0
 16 21  2  0
 17 21  1  0
 19 21  1  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 28 35  1  0
 29 30  1  0
 29 32  1  0
 30 31  1  0
 30 33  1  0
 33 34  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
M  END
> <Synonyms>
Uridine diphosphate-N-acetylgalactosamine
UDP-N-acetyl-D-mannosamine
UDP-N-acetyl-D-glucosamine
UDP-N-acetyl-D-galactosamine
Uridine-Diphosphate-N-Acetylgalactosamine
Uridine-Diphosphate-N-Acetylglucosamine

> <Source_Id>
HMDB00304
UDP-MANNAC
UDP-N-ACETYL-D-GLUCOSAMINE
UDP-N-ACETYL-GALACTOSAMINE
DB02196
DB03397

> <Source>
HMDB
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Uridine diphosphate-N-acetylgalactosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O

> <MMDid>
11961

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8140   -1.7310    0.0000 C   0  0  2  0  0  0
    2.0940   -2.5070    0.0000 C   0  0
    2.9060   -2.6520    0.0000 C   0  0  2  0  0  0
    2.3460   -1.1000    0.0000 C   0  0
    3.1580   -1.2450    0.0000 C   0  0  1  0  0  0
    3.6900   -0.6140    0.0000 C   0  0
    4.5020   -0.7600    0.0000 C   0  0  2  0  0  0
    4.7820   -1.5360    0.0000 C   0  0  1  0  0  0
    5.5940   -1.6810    0.0000 C   0  0  2  0  0  0
    6.2460   -1.1740    0.0000 C   0  0
    6.9280   -1.6370    0.0000 C   0  0
    6.6990   -2.4300    0.0000 C   0  0  2  0  0  0
    7.2060   -3.0810    0.0000 C   0  0  1  0  0  0
    8.0230   -2.9680    0.0000 C   0  0
    8.5290   -3.6200    0.0000 C   0  0
    9.3460   -3.5070    0.0000 C   0  0
    6.8950   -3.8450    0.0000 C   0  0
    5.8750   -2.4570    0.0000 C   0  0  2  0  0  0
    6.2340   -3.1990    0.0000 C   0  0
    5.3430   -3.0870    0.0000 C   0  0  2  0  0  0
    4.5310   -2.9420    0.0000 C   0  0
    4.2500   -2.1660    0.0000 C   0  0  2  0  0  0
    3.4380   -2.0210    0.0000 C   0  0  1  0  0  0
    3.7190   -2.7970    0.0000 C   0  0
    9.6570   -2.7430    0.0000 O   0  0
    9.8530   -4.1580    0.0000 O   0  0
    5.6230   -3.8630    0.0000 O   0  0
    5.0340   -0.1290    0.0000 O   0  0
    1.0020   -1.5850    0.0000 O   0  0
    3.1870   -3.4280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  3 30  1  6
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
1b-Hydroxycholic acid
LMST04010114

> <Source_Id>
HMDB00307
LMST04010114

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1b-Hydroxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11962

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    2.0150   -1.9310    0.0000 C   0  0  1  0  0  0
    2.2950   -2.7070    0.0000 C   0  0
    3.1080   -2.8520    0.0000 C   0  0
    2.5470   -1.3000    0.0000 C   0  0
    3.3590   -1.4450    0.0000 C   0  0
    3.8910   -0.8150    0.0000 C   0  0
    4.7030   -0.9600    0.0000 C   0  0
    4.9830   -1.7360    0.0000 C   0  0  1  0  0  0
    5.7950   -1.8810    0.0000 C   0  0  2  0  0  0
    6.4470   -1.3750    0.0000 C   0  0
    7.1300   -1.8380    0.0000 C   0  0
    6.9000   -2.6300    0.0000 C   0  0  2  0  0  0
    7.4070   -3.2810    0.0000 C   0  0  1  0  0  0
    8.2240   -3.1680    0.0000 C   0  0
    8.7300   -3.8200    0.0000 C   0  0
    9.5470   -3.7070    0.0000 C   0  0
    7.0960   -4.0460    0.0000 C   0  0
    6.0760   -2.6570    0.0000 C   0  0  2  0  0  0
    6.4360   -3.3990    0.0000 C   0  0
    5.5440   -3.2880    0.0000 C   0  0
    4.7320   -3.1420    0.0000 C   0  0
    4.4510   -2.3660    0.0000 C   0  0  2  0  0  0
    3.6390   -2.2210    0.0000 C   0  0  1  0  0  0
    3.9200   -2.9970    0.0000 C   0  0
    9.8580   -2.9430    0.0000 O   0  0
   10.0540   -4.3580    0.0000 O   0  0
    1.2030   -1.7860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 27  1  6
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  2  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b-Hydroxy-5-cholenoic acid
LMST04010201

> <Source_Id>
HMDB00308
LMST04010201

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b-Hydroxy-5-cholenoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11963

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    0.7330   -0.6910    0.0000 C   0  0
    1.0140   -1.4670    0.0000 C   0  0
    1.8260   -1.6120    0.0000 C   0  0
    1.2650   -0.0600    0.0000 C   0  0
    2.0770   -0.2060    0.0000 C   0  0
    2.6090    0.4250    0.0000 C   0  0
    3.4210    0.2800    0.0000 C   0  0
    3.7010   -0.4960    0.0000 C   0  0  1  0  0  0
    4.5140   -0.6410    0.0000 C   0  0  2  0  0  0
    5.1650   -0.1350    0.0000 C   0  0
    5.8480   -0.5980    0.0000 C   0  0  1  0  0  0
    5.6180   -1.3900    0.0000 C   0  0
    4.7940   -1.4170    0.0000 C   0  0  2  0  0  0
    5.1540   -2.1600    0.0000 C   0  0
    4.2620   -2.0480    0.0000 C   0  0
    3.4500   -1.9030    0.0000 C   0  0
    3.1700   -1.1270    0.0000 C   0  0  2  0  0  0
    2.3580   -0.9820    0.0000 C   0  0  1  0  0  0
    2.6380   -1.7580    0.0000 C   0  0
    6.6240   -0.3180    0.0000 O   0  0
   -0.0790   -0.5460    0.0000 O   0  0
    2.1060   -2.3880    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 21  1  0
  2  3  1  0
 18  3  1  1
  3 22  2  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  6
 12 13  1  0
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
3a,16b-Dihydroxyandrostenone

> <Source_Id>
HMDB00309

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,16b-Dihydroxyandrostenone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4CC(=CC(=O)[C@]34C)O)[C@@H]1C[C@H](O)C2

> <MMDid>
11964

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   13.1750  -13.6880    0.0000 O   0  0
   13.8890  -12.4510    0.0000 O   0  0
   15.3180  -12.4510    0.0000 O   0  0
   14.6040  -13.6880    0.0000 C   0  0
   12.4600  -13.2760    0.0000 C   0  0
   16.0320  -13.6880    0.0000 C   0  0
   13.8890  -13.2760    0.0000 C   0  0
   15.3180  -13.2760    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  2  7  2  0
  3  8  2  0
  4  7  1  0
  4  8  1  0
  6  8  1  0
M  END
> <Synonyms>
Methylacetoacetic acid

> <Source_Id>
HMDB00310

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methylacetoacetic acid

> <Canonical_Smiles>
COC(=O)CC(=O)C

> <MMDid>
11965

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8140   -1.5240    0.0000 C   0  0  1  0  0  0
    2.0940   -2.3000    0.0000 C   0  0
    2.9060   -2.4460    0.0000 C   0  0
    2.3460   -0.8940    0.0000 C   0  0  1  0  0  0
    3.1580   -1.0390    0.0000 C   0  0  1  0  0  0
    3.6900   -0.4080    0.0000 C   0  0
    4.5020   -0.5530    0.0000 C   0  0  2  0  0  0
    4.7820   -1.3290    0.0000 C   0  0  1  0  0  0
    5.5940   -1.4740    0.0000 C   0  0  2  0  0  0
    6.2460   -0.9680    0.0000 C   0  0
    6.9280   -1.4310    0.0000 C   0  0
    6.6990   -2.2240    0.0000 C   0  0  2  0  0  0
    7.2060   -2.8750    0.0000 C   0  0  1  0  0  0
    8.0230   -2.7620    0.0000 C   0  0
    8.5290   -3.4130    0.0000 C   0  0
    9.3460   -3.3010    0.0000 C   0  0
    6.8950   -3.6390    0.0000 C   0  0
    5.8750   -2.2500    0.0000 C   0  0  2  0  0  0
    6.2340   -2.9930    0.0000 C   0  0
    5.3430   -2.8810    0.0000 C   0  0  2  0  0  0
    4.5310   -2.7360    0.0000 C   0  0
    4.2500   -1.9600    0.0000 C   0  0  2  0  0  0
    3.4380   -1.8150    0.0000 C   0  0  1  0  0  0
    3.7190   -2.5910    0.0000 C   0  0
    9.6570   -2.5360    0.0000 O   0  0
    9.8530   -3.9520    0.0000 O   0  0
    5.6230   -3.6570    0.0000 O   0  0
    5.0340    0.0770    0.0000 O   0  0
    2.0660   -0.1180    0.0000 O   0  0
    1.0020   -1.3790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  6
  2  3  1  0
 23  3  1  1
  4  5  1  0
  4 29  1  6
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid
LMST04010117

> <Source_Id>
HMDB00311
LMST04010117

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11966

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  2  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  1  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  2  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  1  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,7a,12b-Trihydroxy-5b-cholanoic acid
LMST04010085

> <Source_Id>
HMDB00312
LMST04010085

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,7a,12b-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
11967

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1290   -0.7900    0.0000 C   0  0
    0.3160   -0.6450    0.0000 O   0  0
    1.4090   -1.5660    0.0000 C   0  0
    2.2210   -1.7110    0.0000 C   0  0
    1.6600   -0.1590    0.0000 C   0  0
    2.4730   -0.3040    0.0000 C   0  0
    3.0040    0.3260    0.0000 C   0  0
    3.8160    0.1810    0.0000 C   0  0
    4.0970   -0.5950    0.0000 C   0  0  1  0  0  0
    4.9090   -0.7400    0.0000 C   0  0  2  0  0  0
    5.5600   -0.2340    0.0000 C   0  0
    6.2430   -0.6970    0.0000 C   0  0  1  0  0  0
    6.0140   -1.4890    0.0000 C   0  0
    6.5200   -2.1400    0.0000 O   0  0
    5.1890   -1.5160    0.0000 C   0  0  2  0  0  0
    5.5490   -2.2580    0.0000 C   0  0
    4.6570   -2.1470    0.0000 C   0  0
    3.8450   -2.0010    0.0000 C   0  0
    3.5650   -1.2260    0.0000 C   0  0  2  0  0  0
    2.7530   -1.0800    0.0000 C   0  0
    7.0190   -0.4160    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  5  1  0
  3  4  1  0
  4 20  2  0
  5  6  2  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 19  1  0
 10 11  1  6
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  6
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
M  END
> <Synonyms>
16b-Hydroxyestrone

> <Source_Id>
HMDB00313

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
16b-Hydroxyestrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)C2=O

> <MMDid>
11968

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   13.1660  -10.1330    0.0000 C   0  0
   10.6500  -10.5360    0.0000 C   0  0
   13.1950   -7.9510    0.0000 C   0  0
   12.3820   -8.0960    0.0000 C   0  0
   14.7900   -9.8430    0.0000 C   0  0
   10.6390   -8.5110    0.0000 C   0  0
   13.9780   -9.9880    0.0000 C   0  0
    9.9560   -8.9740    0.0000 C   0  0
   14.5380   -8.4360    0.0000 C   0  0
   11.5420  -10.4240    0.0000 C   0  0
    8.8410   -9.2810    0.0000 C   0  0
   13.7260   -8.5820    0.0000 C   0  0  1  0  0  0
   15.0700   -9.0670    0.0000 C   0  0  1  0  0  0
   12.1020   -8.8720    0.0000 C   0  0  1  0  0  0
   11.2900   -9.0170    0.0000 C   0  0  1  0  0  0
   12.3540  -10.2790    0.0000 C   0  0  1  0  0  0
    9.3730   -9.9120    0.0000 C   0  0
   12.6340   -9.5030    0.0000 C   0  0  2  0  0  0
   13.4460   -9.3580    0.0000 C   0  0  2  0  0  0
   11.0100   -9.7930    0.0000 C   0  0  2  0  0  0
   10.1850   -9.7660    0.0000 C   0  0  2  0  0  0
    9.1220   -8.5050    0.0000 O   0  0
   15.8820   -8.9220    0.0000 O   0  0
   12.8860  -10.9090    0.0000 O   0  0
    9.0930  -10.6880    0.0000 O   0  0
   10.2450  -10.5890    0.0000 O   0  0
 19  1  1  1
 20  2  1  1
  3  4  1  0
 12  3  1  1
 14  4  1  6
  5  7  1  0
  5 13  1  0
  6  8  1  0
 15  6  1  1
 19  7  1  6
  8 21  1  0
  9 12  1  0
  9 13  1  0
 10 16  1  0
 20 10  1  6
 11 17  1  0
 11 22  1  0
 12 19  1  0
 13 23  1  1
 14 15  1  0
 18 14  1  1
 15 20  1  0
 16 18  1  0
 16 24  1  1
 21 17  1  1
 17 25  2  0
 18 19  1  0
 20 21  1  0
 21 26  1  6
M  END
> <Synonyms>
3b-Allotetrahydrocortisol

> <Source_Id>
HMDB00314

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b-Allotetrahydrocortisol

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
11969

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
   12.1280   -9.2820    0.0000 C   0  0
   15.3040   -8.2330    0.0000 C   0  0
   12.7880   -8.6360    0.0000 C   0  0
   15.3330   -6.0510    0.0000 C   0  0
   14.5200   -6.1960    0.0000 C   0  0
   16.9280   -7.9430    0.0000 C   0  0
   14.4920   -8.3790    0.0000 C   0  0
   16.1160   -8.0880    0.0000 C   0  0
   13.6800   -8.5240    0.0000 C   0  0
   16.6760   -6.5360    0.0000 C   0  0
   12.7770   -6.6110    0.0000 C   0  0
   11.8170   -8.5180    0.0000 C   0  0
   15.8640   -6.6820    0.0000 C   0  0
   17.2080   -7.1670    0.0000 C   0  0  1  0  0  0
   14.2400   -6.9720    0.0000 C   0  0  2  0  0  0
   14.7720   -7.6030    0.0000 C   0  0  1  0  0  0
   13.4280   -7.1170    0.0000 C   0  0  1  0  0  0
   12.0940   -7.0740    0.0000 C   0  0  2  0  0  0
   12.3230   -7.8660    0.0000 C   0  0  1  0  0  0
   15.5840   -7.4580    0.0000 C   0  0  2  0  0  0
   13.1480   -7.8930    0.0000 C   0  0  2  0  0  0
   11.0000   -8.4050    0.0000 O   0  0
   18.0200   -7.0220    0.0000 O   0  0
   11.3180   -6.7940    0.0000 O   0  0
  1 12  1  0
 20  2  1  1
 21  3  1  1
  4  5  1  0
  4 13  2  0
 15  5  1  6
  6  8  1  0
  6 14  1  0
  7  9  1  0
 16  7  1  1
 20  8  1  6
 21  9  1  6
 10 13  1  0
 10 14  1  0
 17 11  1  1
 11 18  1  0
 19 12  1  1
 12 22  2  0
 13 20  1  0
 14 23  1  1
 15 16  1  0
 15 17  1  0
 16 20  1  0
 17 21  1  0
 18 19  1  0
 18 24  1  6
 19 21  1  0
M  END
> <Synonyms>
16-a-Hydroxypregnenolone

> <Source_Id>
HMDB00315

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
16-a-Hydroxypregnenolone

> <Canonical_Smiles>
CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11970

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   11.9490   -3.4500    0.0000 C   0  0
   16.2530   -3.6210    0.0000 C   0  0
   13.7370   -3.2190    0.0000 C   0  0
   13.0770   -2.5730    0.0000 C   0  0
   13.0430   -4.7810    0.0000 C   0  0
   13.7260   -5.2440    0.0000 C   0  0
   13.8940   -2.4600    0.0000 C   0  0
   17.6260   -5.3180    0.0000 C   0  0
   16.2820   -5.8040    0.0000 C   0  0
   15.4410   -3.4760    0.0000 C   0  0
   17.0650   -3.7660    0.0000 C   0  0
   12.7660   -3.3370    0.0000 C   0  0  1  0  0  0
   16.8140   -5.1730    0.0000 C   0  0  1  0  0  0
   13.2720   -3.9880    0.0000 C   0  0
   14.3770   -4.7370    0.0000 C   0  0
   15.7210   -4.2520    0.0000 C   0  0
   18.1570   -4.6880    0.0000 C   0  0  1  0  0  0
   15.4700   -5.6580    0.0000 C   0  0  2  0  0  0
   17.8770   -3.9120    0.0000 C   0  0  1  0  0  0
   14.6290   -3.3310    0.0000 C   0  0  1  0  0  0
   14.2050   -1.6960    0.0000 C   0  0
   15.1890   -4.8830    0.0000 C   0  0
   16.5330   -4.3970    0.0000 C   0  0  2  0  0  0
   14.0970   -3.9610    0.0000 C   0  0  1  0  0  0
   18.9700   -4.8330    0.0000 O   0  0
   14.9380   -6.2890    0.0000 O   0  0
   18.4090   -3.2810    0.0000 O   0  0
   14.3480   -2.5550    0.0000 O   0  0
   13.6990   -1.0440    0.0000 O   0  0
   15.0220   -1.5830    0.0000 O   0  0
 12  1  1  1
 23  2  1  6
 24  3  1  6
  4  7  1  0
  4 12  1  0
  5  6  1  0
  5 14  1  0
  6 15  1  0
  7 21  1  0
  8 13  1  0
  8 17  1  0
 13  9  1  1
  9 18  1  0
 10 16  1  0
 10 20  1  0
 11 19  1  0
 23 11  1  1
 12 14  1  0
 13 23  1  0
 14 24  1  0
 15 22  1  0
 15 24  1  0
 16 22  1  0
 16 23  1  0
 17 19  1  0
 17 25  1  1
 18 22  1  0
 18 26  1  1
 19 27  1  6
 20 24  1  0
 20 28  1  1
 21 29  1  0
 21 30  2  0
M  END
> <Synonyms>
2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid

> <Source_Id>
HMDB00316

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
11971

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   16.8150  -14.7410    0.0000 O   0  0
   17.5290  -12.6780    0.0000 O   0  0
   18.2440  -13.9160    0.0000 O   0  0
   16.1000  -13.5030    0.0000 C   0  0  2  0  0  0
   15.3860  -13.9160    0.0000 C   0  0
   16.8150  -13.9160    0.0000 C   0  0  2  0  0  0
   16.1000  -12.6780    0.0000 C   0  0
   14.6710  -13.5030    0.0000 C   0  0
   17.5290  -13.5030    0.0000 C   0  0
  6  1  1  6
  2  9  1  0
  3  9  2  0
  4  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  1  0
  6  9  1  0
M  END
> <Synonyms>
2-Hydroxy-3-methylpentanoic acid

> <Source_Id>
HMDB00317

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxy-3-methylpentanoic acid

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](O)C(=O)O

> <MMDid>
11972

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   18.7640  -11.5580    0.0000 C   0  0
   16.9760  -11.7880    0.0000 C   0  0
   14.4600  -11.3860    0.0000 C   0  0
   17.6360  -12.4350    0.0000 C   0  0
   17.6700  -10.2270    0.0000 C   0  0
   16.9870   -9.7640    0.0000 C   0  0
   16.8190  -12.5480    0.0000 C   0  0
   15.2720  -11.5310    0.0000 C   0  0
   12.8360  -11.0960    0.0000 C   0  0
   16.0840  -11.6770    0.0000 C   0  0
   13.6480  -11.2410    0.0000 C   0  0
   14.4310   -9.2040    0.0000 C   0  0
   17.9470  -11.6700    0.0000 C   0  0  1  0  0  0
   17.4400  -11.0190    0.0000 C   0  0
   16.3360  -10.2700    0.0000 C   0  0  1  0  0  0
   14.9920  -10.7560    0.0000 C   0  0  1  0  0  0
   13.8990   -9.8340    0.0000 C   0  0  2  0  0  0
   12.5550  -10.3200    0.0000 C   0  0  2  0  0  0
   15.2430   -9.3490    0.0000 C   0  0  2  0  0  0
   16.5080  -13.3120    0.0000 C   0  0
   15.5230  -10.1250    0.0000 C   0  0  1  0  0  0
   13.0870   -9.6890    0.0000 C   0  0  2  0  0  0
   16.6160  -11.0460    0.0000 C   0  0  1  0  0  0
   14.1800  -10.6100    0.0000 C   0  0  1  0  0  0
   11.7430  -10.1750    0.0000 O   0  0
   15.7750   -8.7180    0.0000 O   0  0
   17.0140  -13.9630    0.0000 O   0  0
   15.6900  -13.4240    0.0000 O   0  0
   12.8070   -8.9130    0.0000 O   0  0
 13  1  1  1
 23  2  1  6
 24  3  1  6
  4  7  1  0
  4 13  1  0
  5  6  1  0
  5 14  1  0
 15  6  1  6
  7 20  1  0
  8 10  1  0
 16  8  1  6
  9 11  1  0
  9 18  1  0
 23 10  1  1
 24 11  1  1
 17 12  1  1
 12 19  1  0
 13 14  1  0
 14 23  1  0
 15 21  1  0
 15 23  1  0
 16 21  1  0
 16 24  1  0
 17 22  1  0
 17 24  1  0
 18 22  1  0
 18 25  1  1
 21 19  1  1
 19 26  1  1
 20 27  1  0
 20 28  2  0
 22 29  1  6
M  END
> <Synonyms>
3a,4b,7a-Trihydroxy-5b-cholanoic acid

> <Source_Id>
HMDB00320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,4b,7a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
11973

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   13.1960   -6.7220    0.0000 C   0  0
   10.6800   -7.1240    0.0000 C   0  0
   13.2250   -4.5390    0.0000 C   0  0
   12.4130   -4.6840    0.0000 C   0  0
   14.8200   -6.4310    0.0000 C   0  0
   12.3840   -6.8670    0.0000 C   0  0
   14.0080   -6.5760    0.0000 C   0  0
   11.5720   -7.0120    0.0000 C   0  0
   14.5690   -5.0250    0.0000 C   0  0
   10.6690   -5.0990    0.0000 C   0  0
   13.7570   -5.1700    0.0000 C   0  0
   15.1010   -5.6550    0.0000 C   0  0  1  0  0  0
   12.1330   -5.4600    0.0000 C   0  0
   12.6640   -6.0910    0.0000 C   0  0
   11.3200   -5.6060    0.0000 C   0  0
    9.9860   -5.5620    0.0000 C   0  0
   10.2160   -6.3550    0.0000 C   0  0  1  0  0  0
   13.4760   -5.9460    0.0000 C   0  0  2  0  0  0
   11.0400   -6.3810    0.0000 C   0  0  2  0  0  0
   15.9130   -5.5100    0.0000 O   0  0
    9.2100   -5.2820    0.0000 O   0  0
    9.7090   -7.0060    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
  3 11  2  0
  4 13  1  0
  5  7  1  0
  5 12  1  0
  6  8  1  0
  6 14  1  0
 18  7  1  6
 19  8  1  6
  9 11  1  0
  9 12  1  0
 10 15  1  0
 10 16  1  0
 11 18  1  0
 12 20  1  1
 13 14  1  0
 13 15  1  0
 14 18  1  0
 15 19  1  0
 16 17  1  0
 16 21  2  0
 17 19  1  0
 17 22  1  1
M  END
> <Synonyms>
 16-Oxoandrostenediol

> <Source_Id>
HMDB00322

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
 16-Oxoandrostenediol

> <Canonical_Smiles>
C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC(=O)[C@@H]2O

> <MMDid>
11974

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
   11.1240   -8.3010    0.0000 O   0  0
   11.8380   -9.5380    0.0000 N   0  0
    9.6950   -9.1260    0.0000 N   0  0
   10.4100  -10.3640    0.0000 C   0  0
   10.4100   -9.5380    0.0000 C   0  0
   11.1240  -10.7760    0.0000 C   0  0
   11.8380  -10.3640    0.0000 C   0  0
   11.1240   -9.1260    0.0000 C   0  0
  1  8  2  0
  2  7  1  0
  2  8  1  0
  3  5  1  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  6  7  1  0
M  END
> <Synonyms>
3-Amino-2-piperidone

> <Source_Id>
HMDB00323

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Amino-2-piperidone

> <Canonical_Smiles>
NC1CCCNC1=O

> <MMDid>
11975

> <Molecular_Formula>
C5H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.079313

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    2.3520    1.0690    0.0000 C   0  0
    2.3520    0.2440    0.0000 C   0  0
    1.6380   -0.1690    0.0000 C   0  0
    1.6380    1.4810    0.0000 C   0  0
    0.9240    1.0690    0.0000 C   0  0
    0.2090    1.4810    0.0000 C   0  0
   -0.5050    1.0690    0.0000 C   0  0
   -0.5050    0.2440    0.0000 C   0  0  1  0  0  0
   -1.2200   -0.1690    0.0000 C   0  0  2  0  0  0
   -2.0040    0.0860    0.0000 C   0  0
   -2.4890   -0.5810    0.0000 C   0  0  2  0  0  0
   -2.0040   -1.2490    0.0000 C   0  0
   -1.2200   -0.9940    0.0000 C   0  0  2  0  0  0
   -1.1610   -1.8170    0.0000 C   0  0
   -0.5050   -1.4060    0.0000 C   0  0
    0.2090   -0.9940    0.0000 C   0  0
    0.2090   -0.1690    0.0000 C   0  0  2  0  0  0
    0.9240    0.2440    0.0000 C   0  0  1  0  0  0
    0.9240   -0.3750    0.0000 C   0  0
   -3.3140   -0.5810    0.0000 O   0  0
    3.0670    1.4810    0.0000 O   0  0
    1.6380   -0.9940    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 21  1  0
  2  3  1  0
 18  3  1  6
  3 22  2  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  8 17  1  0
  9 10  1  1
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
M  END
> <Synonyms>
3a,16a-Dihydroxyandrostenone

> <Source_Id>
HMDB00324

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,16a-Dihydroxyandrostenone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4CC(=CC(=O)[C@]34C)O)[C@@H]1C[C@@H](O)C2

> <MMDid>
11976

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    0.5360   -1.5910    0.0000 C   0  0
    1.2500   -1.1780    0.0000 C   0  0
    1.9650   -1.5910    0.0000 C   0  0
    2.6790   -1.1780    0.0000 C   0  0
    3.3940   -1.5910    0.0000 C   0  0
    4.1080   -1.1780    0.0000 C   0  0
    4.8230   -1.5910    0.0000 C   0  0
    5.5370   -1.1780    0.0000 C   0  0
   -0.1790   -1.1780    0.0000 O   0  0
    0.5360   -2.4160    0.0000 O   0  0
    5.5370   -0.3540    0.0000 O   0  0
    6.2520   -1.5910    0.0000 O   0  0
    1.9650   -2.4160    0.0000 O   0  0
  1  2  1  0
  1  9  2  0
  1 10  1  0
  2  3  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 11  2  0
  8 12  1  0
M  END
> <Synonyms>
3-Hydroxysuberic acid

> <Source_Id>
HMDB00325

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxysuberic acid

> <Canonical_Smiles>
OC(CCCCC(=O)O)CC(=O)O

> <MMDid>
11977

> <Molecular_Formula>
C8H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.084125

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    9.2590   -8.4750    0.0000 C   0  0
   12.4360   -7.4260    0.0000 C   0  0
    9.9200   -7.8290    0.0000 C   0  0
    8.1310   -7.5980    0.0000 C   0  0
   12.4640   -5.2440    0.0000 C   0  0
   11.6520   -5.3890    0.0000 C   0  0
    9.2260   -6.2670    0.0000 C   0  0
    9.9080   -5.8040    0.0000 C   0  0
    7.8200   -6.8340    0.0000 C   0  0
   13.8080   -5.7290    0.0000 C   0  0
   14.0600   -7.1360    0.0000 C   0  0
   11.6230   -7.5720    0.0000 C   0  0
    8.9480   -7.7110    0.0000 C   0  0  2  0  0  0
   12.9960   -5.8750    0.0000 C   0  0
   14.3400   -6.3600    0.0000 C   0  0  1  0  0  0
   11.3720   -6.1650    0.0000 C   0  0
    9.4550   -7.0590    0.0000 C   0  0
   10.5600   -6.3100    0.0000 C   0  0
   11.9040   -6.7960    0.0000 C   0  0
   13.2480   -7.2810    0.0000 C   0  0  2  0  0  0
   10.8110   -7.7170    0.0000 C   0  0  1  0  0  0
    7.0030   -6.7210    0.0000 C   0  0
   12.7160   -6.6500    0.0000 C   0  0  2  0  0  0
   10.2790   -7.0860    0.0000 C   0  0  1  0  0  0
   15.1520   -6.2150    0.0000 O   0  0
   12.9670   -8.0570    0.0000 O   0  0
   10.5310   -8.4930    0.0000 O   0  0
    6.4970   -7.3720    0.0000 O   0  0
    6.6920   -5.9570    0.0000 O   0  0
 13  1  1  6
 23  2  1  1
 24  3  1  1
  4  9  1  0
  4 13  1  0
  5  6  1  0
  5 14  1  0
  6 16  1  0
  7  8  1  0
  7 17  1  0
  8 18  1  0
  9 22  1  0
 10 14  1  0
 10 15  1  0
 11 15  1  0
 11 20  1  0
 12 19  1  0
 12 21  1  0
 13 17  1  0
 14 23  1  0
 15 25  1  6
 16 18  1  0
 16 19  1  0
 17 24  1  0
 18 24  1  0
 19 23  1  0
 20 23  1  0
 20 26  1  1
 21 24  1  0
 21 27  1  6
 22 28  1  0
 22 29  2  0
M  END
> <Synonyms>
1b,3a,12a-Trihydroxy-5b-cholanoic acid

> <Source_Id>
HMDB00326

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1b,3a,12a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CCC2C3CCC4C[C@H](O)C[C@@H](O)[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
11978

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   17.5260   -8.2190    0.0000 O   0  0
   12.9040  -10.4970    0.0000 O   0  0
   18.1750   -6.7080    0.0000 O   0  0
   19.4990   -6.1700    0.0000 O   0  0
   16.6850  -10.5460    0.0000 C   0  0  1  0  0  0
   17.4970  -10.4010    0.0000 C   0  0  1  0  0  0
   16.1530   -9.9160    0.0000 C   0  0  1  0  0  0
   17.7770   -9.6250    0.0000 C   0  0  1  0  0  0
   15.3410  -10.0610    0.0000 C   0  0  2  0  0  0
   15.0600  -10.8370    0.0000 C   0  0  2  0  0  0
   18.6020   -9.6520    0.0000 C   0  0  2  0  0  0
   16.4040  -11.3220    0.0000 C   0  0
   18.1480  -10.9080    0.0000 C   0  0
   16.4330   -9.1400    0.0000 C   0  0
   15.5920  -11.4680    0.0000 C   0  0
   18.8310  -10.4450    0.0000 C   0  0
   17.2450   -8.9950    0.0000 C   0  0
   14.8090   -9.4300    0.0000 C   0  0
   14.2480  -10.9820    0.0000 C   0  0
   19.1080   -9.0010    0.0000 C   0  0  1  0  0  0
   18.1370   -8.8830    0.0000 C   0  0
   15.6210   -9.2850    0.0000 C   0  0
   13.9970   -9.5760    0.0000 C   0  0
   13.7160  -10.3510    0.0000 C   0  0  1  0  0  0
   18.7970   -8.2370    0.0000 C   0  0
   19.9250   -9.1140    0.0000 C   0  0
   19.3030   -7.5850    0.0000 C   0  0
   18.9920   -6.8210    0.0000 C   0  0
  1 17  2  0
 24  2  1  6
  3 28  1  0
  4 28  2  0
  5  6  1  0
  5  7  1  0
  5 12  1  6
  6  8  1  0
  6 13  1  1
  7  9  1  0
  7 14  1  1
  8 11  1  0
  8 17  1  6
  8 21  1  1
  9 10  1  0
  9 18  1  6
  9 22  1  1
 10 15  1  6
 10 19  1  0
 11 16  1  1
 11 20  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  1
 23 24  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Synonyms>
12-Ketodeoxycholic acid
LMST04010155

> <Source_Id>
HMDB00328
LMST04010155

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12-Ketodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
11979

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   15.9600  -11.1180    0.0000 O   0  0
   16.6750  -12.3560    0.0000 O   0  0
   15.2460  -12.3560    0.0000 C   0  0
   14.5310  -11.9430    0.0000 C   0  0
   15.2460  -13.1810    0.0000 C   0  0
   14.5310  -11.1180    0.0000 C   0  0
   15.9600  -11.9430    0.0000 C   0  0
   15.9600  -13.5930    0.0000 C   0  0
   14.5310  -13.5930    0.0000 C   0  0
   15.9600  -14.4180    0.0000 C   0  0
   14.5310  -14.4180    0.0000 C   0  0
   15.2460  -14.8310    0.0000 C   0  0
  1  7  1  0
  2  7  2  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
  5  8  2  0
  5  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Synonyms>
2-Phenylbutyric acid

> <Source_Id>
HMDB00329

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Phenylbutyric acid

> <Canonical_Smiles>
CCC(C(=O)O)c1ccccc1

> <MMDid>
11980

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   10.8500   -9.6480    0.0000 C   0  0
   14.0260   -8.6000    0.0000 C   0  0
   11.5100   -9.0020    0.0000 C   0  0
    9.7220   -8.7710    0.0000 C   0  0
   13.2430   -6.5620    0.0000 C   0  0
   14.0550   -6.4170    0.0000 C   0  0
   10.8160   -7.4400    0.0000 C   0  0
   11.4990   -6.9770    0.0000 C   0  0
    9.4110   -8.0070    0.0000 C   0  0
   15.6500   -8.3090    0.0000 C   0  0
   14.8380   -8.4540    0.0000 C   0  0
   13.2140   -8.7450    0.0000 C   0  0
   10.5390   -8.8840    0.0000 C   0  0  1  0  0  0
   12.9620   -7.3380    0.0000 C   0  0
   11.0450   -8.2320    0.0000 C   0  0
   12.1500   -7.4830    0.0000 C   0  0
   14.5870   -7.0480    0.0000 C   0  0
   13.4940   -7.9690    0.0000 C   0  0
   15.9300   -7.5330    0.0000 C   0  0  2  0  0  0
   12.4020   -8.8900    0.0000 C   0  0  1  0  0  0
    8.5940   -7.8940    0.0000 C   0  0
   15.3990   -6.9020    0.0000 C   0  0  2  0  0  0
   14.3060   -7.8240    0.0000 C   0  0  2  0  0  0
   11.8700   -8.2590    0.0000 C   0  0  1  0  0  0
   16.7430   -7.3880    0.0000 O   0  0
   12.1220   -9.6660    0.0000 O   0  0
    8.0870   -8.5450    0.0000 O   0  0
    8.2830   -7.1300    0.0000 O   0  0
   15.6790   -6.1260    0.0000 O   0  0
 13  1  1  1
 23  2  1  1
 24  3  1  1
  4  9  1  0
  4 13  1  0
  5  6  1  0
  5 14  1  0
  6 17  1  0
  7  8  1  0
  7 15  1  0
  8 16  1  0
  9 21  1  0
 10 11  1  0
 10 19  1  0
 23 11  1  6
 12 18  1  0
 12 20  1  0
 13 15  1  0
 14 16  1  0
 14 18  1  0
 15 24  1  0
 16 24  1  0
 17 22  1  0
 17 23  1  0
 18 23  1  0
 19 22  1  0
 19 25  1  6
 20 24  1  0
 20 26  1  6
 21 27  1  0
 21 28  2  0
 22 29  1  1
M  END
> <Synonyms>
3a,4b,12a-Trihydroxy-5b-cholanoic acid

> <Source_Id>
HMDB00330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,4b,12a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)C1CCC2C3CCC4[C@@H](O)[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
11981

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    0.1330   -2.4740    0.0000 C   0  0
   -0.3050   -1.1140    0.0000 N   0  0
   -0.4780   -1.9200    0.0000 C   0  0
    0.9190   -2.2210    0.0000 O   0  0
   -0.0400   -3.2800    0.0000 O   0  0
    0.4800   -0.8610    0.0000 C   0  0  1  0  0  0
    0.7610   -1.6370    0.0000 C   0  0
    1.5730   -1.7820    0.0000 C   0  0
    1.0120   -0.2300    0.0000 C   0  0
    1.8240   -0.3750    0.0000 C   0  0
    2.3560    0.2560    0.0000 C   0  0
    3.1680    0.1100    0.0000 C   0  0  1  0  0  0
    3.4480   -0.6660    0.0000 C   0  0
    4.2610   -0.8110    0.0000 C   0  0
    4.9120   -0.3040    0.0000 C   0  0
    5.5950   -0.7680    0.0000 C   0  0
    5.3650   -1.5600    0.0000 C   0  0  2  0  0  0
    5.8720   -2.2110    0.0000 C   0  0  1  0  0  0
    5.5610   -2.9760    0.0000 C   0  0
    6.0670   -3.6270    0.0000 C   0  0
    5.7560   -4.3910    0.0000 C   0  0
    6.6890   -2.0980    0.0000 C   0  0
    4.5410   -1.5870    0.0000 C   0  0  2  0  0  0
    4.9010   -2.3290    0.0000 C   0  0
    4.0090   -2.2180    0.0000 C   0  0  2  0  0  0
    3.1970   -2.0720    0.0000 C   0  0
    2.9170   -1.2960    0.0000 C   0  0
    2.1040   -1.1510    0.0000 C   0  0  1  0  0  0
    2.3850   -1.9270    0.0000 C   0  0
   -1.2640   -2.1730    0.0000 O   0  0
    4.2890   -2.9930    0.0000 O   0  0
    3.7000    0.7410    0.0000 O   0  0
   -0.1690   -0.3510    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  6  2  1  6
  3 30  2  0
  6  7  1  0
  6  9  1  0
  6 33  1  1
  7  8  1  0
 28  8  1  1
  9 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 12 13  1  0
 12 32  1  6
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 23  1  0
 18 19  1  0
 18 22  1  6
 19 20  1  0
 20 21  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 31  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
M  END
> <Synonyms>
3a,7b,12a-Trihydroxyoxocholanyl-Glycine

> <Source_Id>
HMDB00331

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7b,12a-Trihydroxyoxocholanyl-Glycine

> <Canonical_Smiles>
CCC[C@@H](C)[C@H]1CCC2C3[C@@H](O)CC4C[C@](O)(CC[C@]4(C)C3C[C@H](O)[C@]12C)NC(=O)C(=O)O

> <MMDid>
11982

> <Molecular_Formula>
C26H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.309039

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    1.4600   -1.1060    0.0000 C   0  0
    0.6480   -0.9600    0.0000 O   0  0
    1.7400   -1.8820    0.0000 C   0  0
    2.5520   -2.0270    0.0000 C   0  0
    1.9920   -0.4750    0.0000 C   0  0
    2.8040   -0.6200    0.0000 C   0  0
    3.3360    0.0100    0.0000 C   0  0
    4.1480   -0.1350    0.0000 C   0  0
    4.4280   -0.9110    0.0000 C   0  0  1  0  0  0
    5.2400   -1.0560    0.0000 C   0  0  2  0  0  0
    5.8920   -0.5500    0.0000 C   0  0
    6.5750   -1.0120    0.0000 C   0  0
    6.3450   -1.8050    0.0000 C   0  0  2  0  0  0
    7.1570   -1.9500    0.0000 C   0  0
    7.4380   -2.7260    0.0000 O   0  0
    7.6890   -1.3200    0.0000 C   0  0
    8.5010   -1.4650    0.0000 O   0  0
    6.2860   -2.6280    0.0000 O   0  0
    5.5210   -1.8320    0.0000 C   0  0  2  0  0  0
    5.8810   -2.5740    0.0000 C   0  0
    4.9890   -2.4620    0.0000 C   0  0
    4.1770   -2.3170    0.0000 C   0  0  2  0  0  0
    3.6450   -2.9480    0.0000 O   0  0
    3.8960   -1.5410    0.0000 C   0  0  2  0  0  0
    3.0840   -1.3960    0.0000 C   0  0  1  0  0  0
    3.3650   -2.1720    0.0000 C   0  0
    5.4180   -3.2570    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  3  4  1  0
 25  4  1  1
  5  6  2  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 24  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 18  1  6
 13 19  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 19 20  1  6
 19 21  1  1
 20 27  2  0
 21 22  1  0
 22 23  1  6
 24 22  1  6
 24 25  1  0
 25 26  1  6
M  END
> <Synonyms>
18-Oxocortisol

> <Source_Id>
HMDB00332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
18-Oxocortisol

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@@](O)(C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O

> <MMDid>
11983

> <Molecular_Formula>
C21H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.18859

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -0.7140    2.4750    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
   -0.7140    3.3000    0.0000 O   0  0
   -1.4290    2.0620    0.0000 O   0  0
    0.0000    1.2380    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.7140    0.0000    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
   -0.7140    0.0000    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
    0.0000   -1.2380    0.0000 O   0  0
   -0.7140   -1.6500    0.0000 C   0  0
    1.4290   -0.4120    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 13  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
M  END
> <Synonyms>
Isohomovanillic acid

> <Source_Id>
HMDB00333

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isohomovanillic acid

> <Canonical_Smiles>
COc1ccc(CC(=O)O)cc1O

> <MMDid>
11984

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1290   -0.7900    0.0000 C   0  0
    0.3160   -0.6450    0.0000 O   0  0
    1.4090   -1.5660    0.0000 C   0  0
    2.2210   -1.7110    0.0000 C   0  0
    1.6600   -0.1590    0.0000 C   0  0
    2.4730   -0.3040    0.0000 C   0  0
    3.0040    0.3260    0.0000 C   0  0
    3.8160    0.1810    0.0000 C   0  0
    4.0970   -0.5950    0.0000 C   0  0  1  0  0  0
    4.9090   -0.7400    0.0000 C   0  0  2  0  0  0
    5.5600   -0.2340    0.0000 C   0  0
    6.2430   -0.6970    0.0000 C   0  0  2  0  0  0
    6.0140   -1.4890    0.0000 C   0  0
    6.5200   -2.1400    0.0000 O   0  0
    5.1890   -1.5160    0.0000 C   0  0  2  0  0  0
    5.5490   -2.2580    0.0000 C   0  0
    4.6570   -2.1470    0.0000 C   0  0
    3.8450   -2.0010    0.0000 C   0  0
    3.5650   -1.2260    0.0000 C   0  0  2  0  0  0
    2.7530   -1.0800    0.0000 C   0  0
    7.0190   -0.4160    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  5  1  0
  3  4  1  0
  4 20  2  0
  5  6  2  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 19  1  0
 10 11  1  6
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
M  END
> <Synonyms>
16a-Hydroxyestrone

> <Source_Id>
HMDB00335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
16a-Hydroxyestrone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O

> <MMDid>
11985

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    5.3040   -3.2120    0.0000 O   0  0
    5.3040   -4.0370    0.0000 C   0  0
    4.5900   -4.4500    0.0000 O   0  0
    6.0190   -4.4500    0.0000 C   0  0  2  0  0  0
    6.0190   -5.2750    0.0000 C   0  0
    6.7330   -4.0370    0.0000 C   0  0
    7.4480   -4.4500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
(R)-3-Hydroxyisobutyric acid

> <Source_Id>
HMDB00336

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxyisobutyric acid

> <Canonical_Smiles>
C[C@H](CO)C(=O)O

> <MMDid>
11986

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.8940   -0.8450    0.0000 C   0  0
   -0.1790   -0.4320    0.0000 C   0  0
    0.5350   -0.8450    0.0000 C   0  0
    1.2500   -0.4320    0.0000 C   0  0
   -1.6080   -0.4320    0.0000 O   0  0
   -0.8940   -1.6700    0.0000 O   0  0
    1.9640   -0.8450    0.0000 O   0  0
    0.5350   -1.6700    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  7  1  0
M  END
> <Synonyms>
(S)-3,4-Dihydroxybutyric acid

> <Source_Id>
HMDB00337

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3,4-Dihydroxybutyric acid

> <Canonical_Smiles>
OCC(O)CC(=O)O

> <MMDid>
11987

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -0.2240   -1.2110    0.0000 C   0  0
    1.2050   -1.2110    0.0000 N   0  0
    0.4900   -0.7980    0.0000 C   0  0
   -0.9390   -0.7980    0.0000 O   0  0
   -0.2240   -2.0360    0.0000 O   0  0
    1.9190   -0.7980    0.0000 C   0  0
    1.9190    0.0270    0.0000 O   0  0
    2.6340   -1.2110    0.0000 C   0  0
    3.3480   -0.7980    0.0000 C   0  0
    4.0620   -1.2110    0.0000 C   0  0
    2.6340   -2.0360    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
M  END
> <Synonyms>
2-Methylbutyrylglycine

> <Source_Id>
HMDB00339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methylbutyrylglycine

> <Canonical_Smiles>
CCC(C)C(=O)NCC(=O)O

> <MMDid>
11988

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8140   -1.7310    0.0000 C   0  0  2  0  0  0
    2.0940   -2.5070    0.0000 C   0  0
    2.9060   -2.6520    0.0000 C   0  0
    2.3460   -1.1000    0.0000 C   0  0
    3.1580   -1.2450    0.0000 C   0  0  1  0  0  0
    3.6900   -0.6140    0.0000 C   0  0
    4.5020   -0.7600    0.0000 C   0  0  2  0  0  0
    4.7820   -1.5360    0.0000 C   0  0  1  0  0  0
    5.5940   -1.6810    0.0000 C   0  0  2  0  0  0
    6.2460   -1.1740    0.0000 C   0  0
    6.9280   -1.6370    0.0000 C   0  0
    6.6990   -2.4300    0.0000 C   0  0  2  0  0  0
    7.2060   -3.0810    0.0000 C   0  0  1  0  0  0
    8.0230   -2.9680    0.0000 C   0  0
    8.5290   -3.6200    0.0000 C   0  0
    9.3460   -3.5070    0.0000 C   0  0
    6.8950   -3.8450    0.0000 C   0  0
    5.8750   -2.4570    0.0000 C   0  0  2  0  0  0
    6.2340   -3.1990    0.0000 C   0  0
    5.3430   -3.0870    0.0000 C   0  0  2  0  0  0
    4.5310   -2.9420    0.0000 C   0  0
    4.2500   -2.1660    0.0000 C   0  0  2  0  0  0
    3.4380   -2.0210    0.0000 C   0  0  1  0  0  0
    3.7190   -2.7970    0.0000 C   0  0
    9.6570   -2.7430    0.0000 O   0  0
    9.8530   -4.1580    0.0000 O   0  0
    3.1870   -3.4280    0.0000 O   0  0
    5.6230   -3.8630    0.0000 O   0  0
    5.0340   -0.1290    0.0000 O   0  0
    1.0020   -1.5850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 29  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 28  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
 24 27  1  0
M  END
> <Synonyms>
3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid
LMST04010126

> <Source_Id>
HMDB00340
LMST04010126

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11989

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    4.9300  -11.3870    0.0000 O   0  0
    4.2150  -10.1500    0.0000 O   0  0
    9.2170   -8.0870    0.0000 O   0  0
    9.9310   -9.3250    0.0000 O   0  0
    7.0730  -10.1500    0.0000 C   0  0
    6.3590  -10.5620    0.0000 C   0  0
    7.7880  -10.5620    0.0000 C   0  0
    5.6440  -10.1500    0.0000 C   0  0
    8.5020  -10.1500    0.0000 C   0  0
    4.9300  -10.5620    0.0000 C   0  0
    8.5020   -9.3250    0.0000 C   0  0
    9.2170   -8.9120    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 12  1  0
  4 12  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 11 12  1  0
M  END
> <Synonyms>
2-Octenedioic acid

> <Source_Id>
HMDB00341

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Octenedioic acid

> <Canonical_Smiles>
OC(=O)CCCC\C=C\C(=O)O

> <MMDid>
11990

> <Molecular_Formula>
C8H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.07356

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    0.8480   -0.7900    0.0000 C   0  0
    1.1280   -1.5660    0.0000 C   0  0
    1.9400   -1.7110    0.0000 C   0  0
    1.3800   -0.1590    0.0000 C   0  0
    2.1920   -0.3040    0.0000 C   0  0
    2.7240    0.3270    0.0000 C   0  0
    3.5360    0.1810    0.0000 C   0  0
    3.8160   -0.5950    0.0000 C   0  0  1  0  0  0
    4.6280   -0.7400    0.0000 C   0  0  2  0  0  0
    5.2800   -0.2330    0.0000 C   0  0
    5.9620   -0.6960    0.0000 C   0  0
    5.7330   -1.4890    0.0000 C   0  0  1  0  0  0
    4.9080   -1.5160    0.0000 C   0  0  2  0  0  0
    5.2680   -2.2580    0.0000 C   0  0
    4.3770   -2.1460    0.0000 C   0  0
    3.5640   -2.0010    0.0000 C   0  0
    3.2840   -1.2250    0.0000 C   0  0  2  0  0  0
    2.4720   -1.0800    0.0000 C   0  0
    6.2390   -2.1400    0.0000 O   0  0
    0.0360   -0.6440    0.0000 O   0  0
   -0.2440    0.1320    0.0000 C   0  0
    0.5960   -2.1960    0.0000 O   0  0
    0.8770   -2.9720    0.0000 C   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  2 22  1  0
  3 18  2  0
  4  5  2  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 19  1  6
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 20 21  1  0
 22 23  1  0
M  END
> <Synonyms>
2-Methoxyestradiol-3-methylether

> <Source_Id>
HMDB00344

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methoxyestradiol-3-methylether

> <Canonical_Smiles>
COc1cc2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c2cc1OC

> <MMDid>
11991

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   13.0230  -13.3780    0.0000 O   0  0
   15.1660  -14.6150    0.0000 O   0  0
   10.8800  -15.4400    0.0000 O   0  0
   14.4520  -13.3780    0.0000 O   0  0
   10.1650  -14.2030    0.0000 O   0  0
   13.0230  -14.2030    0.0000 C   0  0
   12.3080  -14.6150    0.0000 C   0  0
   13.7370  -14.6150    0.0000 C   0  0
   11.5940  -14.2030    0.0000 C   0  0
   14.4520  -14.2030    0.0000 C   0  0
   10.8800  -14.6150    0.0000 C   0  0
  1  6  1  0
  2 10  1  0
  3 11  1  0
  4 10  2  0
  5 11  2  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Synonyms>
3-Hydroxyadipic acid

> <Source_Id>
HMDB00345

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxyadipic acid

> <Canonical_Smiles>
OC(CCC(=O)O)CC(=O)O

> <MMDid>
11992

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   13.0960  -13.4690    0.0000 O   0  0
   13.8110  -15.5320    0.0000 O   0  0
   11.6680  -13.4690    0.0000 O   0  0
   15.2400  -14.7070    0.0000 O   0  0
   10.9530  -15.5320    0.0000 O   0  0
   10.2390  -14.2940    0.0000 O   0  0
   13.0960  -14.2940    0.0000 C   0  0  1  0  0  0
   12.3820  -14.7070    0.0000 C   0  0
   13.8110  -14.7070    0.0000 C   0  0  1  0  0  0
   11.6680  -14.2940    0.0000 C   0  0  1  0  0  0
   14.5250  -14.2940    0.0000 C   0  0
   10.9530  -14.7070    0.0000 C   0  0
  7  1  1  6
  9  2  1  1
 10  3  1  1
  4 11  1  0
  5 12  1  0
  6 12  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Synonyms>
3-Deoxyarabinohexonic acid

> <Source_Id>
HMDB00346

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Deoxyarabinohexonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C[C@H](O)C(=O)O

> <MMDid>
11993

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1290   -0.7900    0.0000 C   0  0
    0.3160   -0.6450    0.0000 O   0  0
    1.4090   -1.5660    0.0000 C   0  0
    2.2210   -1.7110    0.0000 C   0  0
    1.6600   -0.1590    0.0000 C   0  0
    2.4730   -0.3040    0.0000 C   0  0
    3.0040    0.3260    0.0000 C   0  0
    3.8160    0.1810    0.0000 C   0  0
    4.0970   -0.5950    0.0000 C   0  0  1  0  0  0
    4.9090   -0.7400    0.0000 C   0  0  2  0  0  0
    5.5600   -0.2340    0.0000 C   0  0
    6.2430   -0.6970    0.0000 C   0  0  1  0  0  0
    6.0140   -1.4890    0.0000 C   0  0  2  0  0  0
    6.5200   -2.1400    0.0000 O   0  0
    5.1890   -1.5160    0.0000 C   0  0  2  0  0  0
    5.5490   -2.2580    0.0000 C   0  0
    4.6570   -2.1470    0.0000 C   0  0
    3.8450   -2.0010    0.0000 C   0  0
    3.5650   -1.2260    0.0000 C   0  0  2  0  0  0
    2.7530   -1.0800    0.0000 C   0  0
    7.0190   -0.4160    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  5  1  0
  3  4  1  0
  4 20  2  0
  5  6  2  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 19  1  0
 10 11  1  6
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  6
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
M  END
> <Synonyms>
16b-Hydroxyestradiol
LMST02010006

> <Source_Id>
HMDB00347
LMST02010006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
16b-Hydroxyestradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O

> <MMDid>
11994

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9080   -1.7280    0.0000 C   0  0  1  0  0  0
    2.1890   -2.5040    0.0000 C   0  0
    3.0010   -2.6490    0.0000 C   0  0
    2.4400   -1.0970    0.0000 C   0  0
    3.2520   -1.2420    0.0000 C   0  0  2  0  0  0
    3.7840   -0.6120    0.0000 C   0  0
    4.5960   -0.7570    0.0000 C   0  0
    4.8760   -1.5330    0.0000 C   0  0  1  0  0  0
    5.6890   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3400   -1.1720    0.0000 C   0  0
    7.0230   -1.6350    0.0000 C   0  0
    6.7930   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3000   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1170   -2.9660    0.0000 C   0  0
    8.6230   -3.6170    0.0000 C   0  0
    9.4410   -3.5040    0.0000 C   0  0
    6.9890   -3.8430    0.0000 C   0  0
    5.9690   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3290   -3.1960    0.0000 C   0  0
    5.4370   -3.0850    0.0000 C   0  0  2  0  0  0
    4.6250   -2.9390    0.0000 C   0  0
    4.3450   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5320   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8130   -2.7940    0.0000 C   0  0
    9.7520   -2.7400    0.0000 O   0  0
    9.9470   -4.1550    0.0000 O   0  0
    5.7170   -3.8600    0.0000 O   0  0
    1.0960   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  6
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,12a-Dihydroxy-5a-cholanoic acid
LMST04010046

> <Source_Id>
HMDB00348
LMST04010046

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,12a-Dihydroxy-5a-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
11995

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
   16.0540  -16.0510    0.0000 O   0  0
   14.4900  -17.5030    0.0000 O   0  0
   13.9350  -15.7960    0.0000 O   0  0
   15.3870  -14.7410    0.0000 O   0  0
   14.9750  -16.8350    0.0000 C   0  0  1  0  0  0
   14.7200  -16.0510    0.0000 C   0  0  2  0  0  0
   15.8000  -16.8350    0.0000 C   0  0
   15.3870  -15.5660    0.0000 C   0  0
  1  7  1  0
  1  8  1  0
  5  2  1  1
  6  3  1  1
  4  8  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
Erythrono-1,4-lactone

> <Source_Id>
HMDB00349

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Erythrono-1,4-lactone

> <Canonical_Smiles>
O[C@@H]1COC(=O)[C@@H]1O

> <MMDid>
11996

> <Molecular_Formula>
C4H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.02661

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   20.6630  -12.9100    0.0000 O   0  0
   22.8070  -14.1470    0.0000 O   0  0
   15.6620  -14.9720    0.0000 O   0  0
   22.0920  -12.9100    0.0000 O   0  0
   14.9480  -13.7350    0.0000 O   0  0
   19.2340  -13.7350    0.0000 C   0  0
   18.5200  -14.1470    0.0000 C   0  0
   19.9490  -14.1470    0.0000 C   0  0
   17.8050  -13.7350    0.0000 C   0  0
   20.6630  -13.7350    0.0000 C   0  0
   17.0910  -14.1470    0.0000 C   0  0
   21.3780  -14.1470    0.0000 C   0  0
   16.3760  -13.7350    0.0000 C   0  0
   22.0920  -13.7350    0.0000 C   0  0
   15.6620  -14.1470    0.0000 C   0  0
  1 10  1  0
  2 14  1  0
  3 15  1  0
  4 14  2  0
  5 15  2  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Synonyms>
3-Hydroxysebacic acid

> <Source_Id>
HMDB00350

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxysebacic acid

> <Canonical_Smiles>
OC(CCCCCCC(=O)O)CC(=O)O

> <MMDid>
11997

> <Molecular_Formula>
C10H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.115425

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.5600    0.5770    0.0000 C   0  0
    0.1550    0.1650    0.0000 C   0  0  2  0  0  0
    0.8690    0.5770    0.0000 C   0  0  1  0  0  0
    0.8690    1.4020    0.0000 C   0  0
   -1.2740    0.1650    0.0000 O   0  0
   -0.5600    1.4020    0.0000 O   0  0
    0.1550   -0.6600    0.0000 C   0  0
    1.5840    0.1650    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  3  8  1  1
M  END
> <Synonyms>
3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid

> <Source_Id>
HMDB00351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid

> <Canonical_Smiles>
C[C@@H](O)[C@H](C)C(=O)O

> <MMDid>
11998

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    1.4380   -1.0880    0.0000 C   0  0
    1.7180   -1.8640    0.0000 C   0  0
    2.5300   -2.0090    0.0000 C   0  0
    1.9700   -0.4570    0.0000 C   0  0
    2.7820   -0.6020    0.0000 C   0  0
    3.3140    0.0290    0.0000 C   0  0
    4.1260   -0.1170    0.0000 C   0  0
    4.4060   -0.8920    0.0000 C   0  0  1  0  0  0
    5.2180   -1.0380    0.0000 C   0  0  2  0  0  0
    5.8700   -0.5310    0.0000 C   0  0  1  0  0  0
    6.5520   -0.9940    0.0000 C   0  0
    6.3230   -1.7870    0.0000 C   0  0  2  0  0  0
    7.1350   -1.9320    0.0000 C   0  0
    7.4160   -2.7080    0.0000 C   0  0
    5.4980   -1.8140    0.0000 C   0  0  2  0  0  0
    5.8580   -2.5560    0.0000 C   0  0
    4.9670   -2.4440    0.0000 C   0  0
    4.1550   -2.2990    0.0000 C   0  0
    3.8740   -1.5230    0.0000 C   0  0  2  0  0  0
    3.0620   -1.3780    0.0000 C   0  0  1  0  0  0
    3.3420   -2.1540    0.0000 C   0  0
    6.2640   -2.6100    0.0000 O   0  0
    5.8430    0.2930    0.0000 O   0  0
    0.6260   -0.9420    0.0000 O   0  0
    2.8110   -2.7850    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 24  1  0
  2  3  1  0
 20  3  1  1
  3 25  2  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  8  7  1  1
  9  8  1  6
  8 19  1  0
  9 10  1  0
  9 15  1  0
 10 11  1  0
 10 23  1  6
 11 12  1  0
 12 13  1  6
 12 15  1  0
 12 22  1  1
 13 14  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
M  END
> <Synonyms>
3b,15b,17a-Trihydroxy-pregnenone

> <Source_Id>
HMDB00353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b,15b,17a-Trihydroxy-pregnenone

> <Canonical_Smiles>
CC[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3CCC4CC(=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O

> <MMDid>
11999

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.5600    0.5780    0.0000 C   0  0
    0.1540    0.1660    0.0000 C   0  0
    0.8690    0.5780    0.0000 C   0  0
    0.8690    1.4030    0.0000 C   0  0
   -1.2750    0.1660    0.0000 O   0  0
   -0.5600    1.4030    0.0000 O   0  0
    1.5830    0.1660    0.0000 O   0  0
    0.1540   -0.6600    0.0000 C   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3  7  1  0
M  END
> <Synonyms>
2-Methyl-3-hydroxybutyric acid

> <Source_Id>
HMDB00354

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methyl-3-hydroxybutyric acid

> <Canonical_Smiles>
CC(O)C(C)C(=O)O

> <MMDid>
12000

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    1.4440   -0.7470    0.0000 C   0  0
    2.1580   -1.1590    0.0000 C   0  0
    2.8730   -0.7470    0.0000 C   0  0
    3.5870   -1.1590    0.0000 C   0  0
    4.3020   -0.7470    0.0000 C   0  0
    0.7290   -1.1590    0.0000 O   0  0
    1.4440    0.0780    0.0000 O   0  0
    4.3020    0.0780    0.0000 O   0  0
    5.0160   -1.1590    0.0000 O   0  0
    2.8730    0.0780    0.0000 C   0  0
    3.5870    0.4910    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
M  END
> <Synonyms>
3-Hydroxymethylglutaric acid

> <Source_Id>
HMDB00355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxymethylglutaric acid

> <Canonical_Smiles>
OCC(CC(=O)O)CC(=O)O

> <MMDid>
12001

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    6.2310   -7.5030    0.0000 C   0  0
    8.7760   -4.9180    0.0000 C   0  0
   10.3710   -6.8100    0.0000 C   0  0
    7.9640   -5.0640    0.0000 C   0  0
    9.5590   -6.9560    0.0000 C   0  0
    7.9350   -7.2460    0.0000 C   0  0
    7.1230   -7.3910    0.0000 C   0  0
   10.1200   -5.4040    0.0000 C   0  0
    6.2200   -5.4780    0.0000 C   0  0
    9.3080   -5.5490    0.0000 C   0  0
   10.6520   -6.0340    0.0000 C   0  0
    9.0270   -6.3250    0.0000 C   0  0
    8.2150   -6.4700    0.0000 C   0  0
    7.6840   -5.8390    0.0000 C   0  0
    6.8710   -5.9850    0.0000 C   0  0
    5.5370   -5.9410    0.0000 C   0  0  2  0  0  0
    5.7660   -6.7340    0.0000 C   0  0  2  0  0  0
    6.5910   -6.7610    0.0000 C   0  0  2  0  0  0
   11.4640   -5.8890    0.0000 O   0  0
    4.7610   -5.6610    0.0000 O   0  0
    5.2600   -7.3850    0.0000 O   0  0
 18  1  1  1
  2  4  1  0
  2 10  1  0
  3  5  1  0
  3 11  2  0
  4 14  1  0
  5 12  2  0
  6  7  1  0
  6 13  1  0
 18  7  1  6
  8 10  2  0
  8 11  1  0
  9 15  1  0
  9 16  1  0
 10 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 16 17  1  0
 16 20  1  6
 17 18  1  0
 17 21  1  6
M  END
> <Synonyms>
17-Epiestriol

> <Source_Id>
HMDB00356

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
17-Epiestriol

> <Canonical_Smiles>
C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@H]2O

> <MMDid>
12002

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    9.7480  -10.9340    0.0000 O   0  0
   11.8910   -9.6960    0.0000 O   0  0
   12.6060  -10.9340    0.0000 O   0  0
   10.4620  -10.5210    0.0000 C   0  0
   11.1770  -10.9340    0.0000 C   0  0
   10.4620   -9.6960    0.0000 C   0  0
   11.8910  -10.5210    0.0000 C   0  0
  1  4  1  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Synonyms>
3-Hydroxybutyric acid
(S)-3-hydroxybutanoate
(R)-3-hydroxybutanoate
LMFA01050005

> <Source_Id>
HMDB00357
CPD-1843
CPD-335
LMFA01050005

> <Source>
HMDB
BioCyc
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxybutyric acid

> <Canonical_Smiles>
CC(O)CC(=O)O

> <MMDid>
12003

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    9.6120  -12.6830    0.0000 O   0  0
   10.5030   -8.4900    0.0000 O   0  0
   16.4060  -13.1930    0.0000 O   0  0
   17.1200  -14.4310    0.0000 O   0  0
   11.2260  -13.0260    0.0000 C   0  0  2  0  0  0
   12.0330  -13.1980    0.0000 C   0  0  1  0  0  0
   10.9710  -12.2420    0.0000 C   0  0
   11.5230  -11.6280    0.0000 C   0  0  1  0  0  0
   11.2680  -10.8440    0.0000 C   0  0  2  0  0  0
   12.1190  -14.0180    0.0000 C   0  0  2  0  0  0
   10.4610  -10.6720    0.0000 C   0  0  2  0  0  0
   12.5850  -12.5850    0.0000 C   0  0
   12.3300  -11.8000    0.0000 C   0  0
   10.8130  -13.7410    0.0000 C   0  0
   10.1640  -12.0700    0.0000 C   0  0  1  0  0  0
   11.3650  -14.3540    0.0000 C   0  0
    9.9090  -11.2850    0.0000 C   0  0
   11.8200  -10.2310    0.0000 C   0  0
   12.8170  -13.4530    0.0000 C   0  0
   12.8330  -14.4310    0.0000 C   0  0  1  0  0  0
   10.2060   -9.8880    0.0000 C   0  0
   12.0750  -11.0150    0.0000 C   0  0
   11.5650   -9.4460    0.0000 C   0  0
   10.7580   -9.2750    0.0000 C   0  0  1  0  0  0
   13.5480  -14.0180    0.0000 C   0  0
   12.8330  -15.2560    0.0000 C   0  0
   14.2620  -14.4310    0.0000 C   0  0
   14.9770  -14.0180    0.0000 C   0  0
   15.6910  -14.4310    0.0000 C   0  0
   15.6910  -15.2560    0.0000 C   0  0
   16.4060  -14.0180    0.0000 C   0  0
 15  1  1  6
 24  2  1  6
  3 31  1  0
  4 31  2  0
  5  6  1  0
  5  7  1  0
  5 14  1  1
  6 10  1  0
  6 12  1  6
  6 19  1  1
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 13  1  1
  9 11  1  0
  9 18  1  6
  9 22  1  1
 10 16  1  1
 10 20  1  0
 11 17  1  0
 11 21  1  6
 12 13  1  0
 14 16  1  0
 15 17  1  0
 18 23  1  0
 20 25  1  0
 20 26  1  1
 21 24  1  0
 23 24  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Synonyms>
3a,7a-Dihydroxycoprostanic acid

> <Source_Id>
HMDB00359

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a-Dihydroxycoprostanic acid

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12004

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.4840   -0.6800    0.0000 C   0  0
    0.2300   -0.2680    0.0000 C   0  0
    0.9450   -0.6800    0.0000 C   0  0
    1.6590   -0.2680    0.0000 C   0  0
   -1.1990   -0.2680    0.0000 O   0  0
   -0.4840   -1.5060    0.0000 O   0  0
    2.3740   -0.6800    0.0000 O   0  0
    0.2300    0.5570    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  7  1  0
M  END
> <Synonyms>
2,4-dihydroxybutanoic acid

> <Source_Id>
HMDB00360

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,4-dihydroxybutanoic acid

> <Canonical_Smiles>
OCCC(O)C(=O)O

> <MMDid>
12005

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9530   -1.7280    0.0000 C   0  0  1  0  0  0
    2.2330   -2.5040    0.0000 C   0  0
    3.0450   -2.6490    0.0000 C   0  0
    2.4850   -1.0970    0.0000 C   0  0
    3.2970   -1.2420    0.0000 C   0  0  1  0  0  0
    3.8290   -0.6120    0.0000 C   0  0
    4.6410   -0.7570    0.0000 C   0  0  2  0  0  0
    4.9210   -1.5330    0.0000 C   0  0  1  0  0  0
    5.7330   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3840   -1.1720    0.0000 C   0  0
    7.0670   -1.6350    0.0000 C   0  0
    6.8380   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3440   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1620   -2.9660    0.0000 C   0  0
    8.6680   -3.6170    0.0000 C   0  0
    9.4850   -3.5040    0.0000 C   0  0
    7.0340   -3.8430    0.0000 C   0  0
    6.0140   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3730   -3.1960    0.0000 C   0  0
    5.4820   -3.0850    0.0000 C   0  0
    4.6700   -2.9390    0.0000 C   0  0
    4.3890   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5770   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8580   -2.7940    0.0000 C   0  0
    9.7960   -2.7400    0.0000 O   0  0
    9.9920   -4.1550    0.0000 O   0  0
    5.1730   -0.1260    0.0000 O   0  0
    1.1410   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,7a-Dihydroxy-5b-cholanoic acid
LMST04010034

> <Source_Id>
HMDB00361
LMST04010034

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,7a-Dihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12006

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   13.2450   -8.1980    0.0000 P   0  0
   13.9590   -7.7860    0.0000 O   0  0
   15.3880   -9.4360    0.0000 O   0  0
   12.8320   -7.4840    0.0000 O   0  0
   12.5300   -8.6100    0.0000 O   0  0
   15.3880   -6.9600    0.0000 O   0  0
   13.6570   -8.9120    0.0000 O   0  0
   16.1020   -8.1980    0.0000 O   0  0
   14.6740   -8.1980    0.0000 C   0  0
   14.6740   -9.0230    0.0000 C   0  0
   15.3880   -7.7860    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
  1  7  2  0
  2  9  1  0
  3 10  1  0
  6 11  1  0
  8 11  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
2-Phosphoglyceric acid
2-phosphoglycerate
2-Phosphoglyceric Acid
2-Phospho-D-Glyceric Acid

> <Source_Id>
HMDB00362
2-PG
DB01709
DB03465

> <Source>
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
2-Phosphoglyceric acid

> <Canonical_Smiles>
OCC(OP(=O)(O)O)C(=O)O

> <MMDid>
12007

> <Molecular_Formula>
C3H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.992942

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
   15.9370  -10.8100    0.0000 C   0  0
   16.2170  -10.0340    0.0000 C   0  0  1  0  0  0
   15.6850   -9.4040    0.0000 C   0  0
   14.8730   -9.5490    0.0000 C   0  0
   14.5930  -10.3250    0.0000 C   0  0  2  0  0  0
   15.1250  -10.9560    0.0000 C   0  0
   14.3410   -8.9180    0.0000 C   0  0
   13.5290   -9.0630    0.0000 C   0  0
   13.2490   -9.8390    0.0000 C   0  0  2  0  0  0
   13.7810  -10.4700    0.0000 C   0  0  2  0  0  0
   12.4370   -9.9840    0.0000 C   0  0  1  0  0  0
   12.1560  -10.7600    0.0000 C   0  0  2  0  0  0
   12.6880  -11.3910    0.0000 C   0  0
   13.5000  -11.2460    0.0000 C   0  0
   11.7850   -9.4780    0.0000 C   0  0
   11.1030   -9.9410    0.0000 C   0  0
   11.3320  -10.7340    0.0000 C   0  0  2  0  0  0
   17.0290   -9.8890    0.0000 O   0  0
   14.3120  -11.1010    0.0000 C   0  0
   11.7970  -11.5030    0.0000 C   0  0
   10.5710  -11.0520    0.0000 C   0  0
   11.2100  -11.5500    0.0000 O   0  0
   10.4670  -11.8710    0.0000 O   0  0
    9.9140  -10.5530    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  1
 17 22  1  6
 21 23  2  0
 21 24  1  0
M  END
> <Synonyms>
17a-Hydroxypregnenolone
LMST02030089
17alpha-Hydroxypregnenolone
17alpha-Hydroxypregnenolone
17alpha-Hydroxypregnenolone

> <Source_Id>
HMDB00363
LMST02030089
C05138
M_17ahprgnlone_c
M_17ahprgnlone_r

> <Source>
HMDB
LipidMaps
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
17a-Hydroxypregnenolone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12008

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9030   -1.5230    0.0000 C   0  0  2  0  0  0
    2.1830   -2.2990    0.0000 C   0  0
    2.9950   -2.4440    0.0000 C   0  0
    2.4350   -0.8920    0.0000 C   0  0
    3.2470   -1.0380    0.0000 C   0  0  1  0  0  0
    3.7790   -0.4070    0.0000 C   0  0  2  0  0  0
    4.5910   -0.5520    0.0000 C   0  0  1  0  0  0
    4.8710   -1.3280    0.0000 C   0  0  1  0  0  0
    5.6830   -1.4730    0.0000 C   0  0  2  0  0  0
    6.3350   -0.9670    0.0000 C   0  0
    7.0180   -1.4300    0.0000 C   0  0
    6.7880   -2.2220    0.0000 C   0  0  2  0  0  0
    7.2940   -2.8740    0.0000 C   0  0  1  0  0  0
    8.1120   -2.7610    0.0000 C   0  0
    8.6180   -3.4120    0.0000 C   0  0
    9.4350   -3.2990    0.0000 C   0  0
    6.9840   -3.6380    0.0000 C   0  0
    5.9640   -2.2490    0.0000 C   0  0  2  0  0  0
    6.3240   -2.9910    0.0000 C   0  0
    5.4320   -2.8800    0.0000 C   0  0
    4.6200   -2.7340    0.0000 C   0  0
    4.3390   -1.9590    0.0000 C   0  0  2  0  0  0
    3.5270   -1.8130    0.0000 C   0  0  1  0  0  0
    3.8080   -2.5890    0.0000 C   0  0
    9.7460   -2.5350    0.0000 O   0  0
    9.9420   -3.9500    0.0000 O   0  0
    5.1230    0.0790    0.0000 O   0  0
    3.4980    0.3690    0.0000 O   0  0
    1.0910   -1.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 28  1  1
  8  7  1  1
  7 27  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,6a,7b-Trihydroxy-5b-cholanoic acid
LMST04010065

> <Source_Id>
HMDB00364
LMST04010065

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,6a,7b-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12009

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    2.2880   -1.7200    0.0000 C   0  0
    1.4760   -1.5750    0.0000 C   0  0
    1.1960   -0.7990    0.0000 C   0  0  2  0  0  0
    0.3840   -0.6540    0.0000 O   0  0
    1.7270   -0.1680    0.0000 C   0  0
    2.5400   -0.3140    0.0000 C   0  0
    3.0710    0.3170    0.0000 C   0  0
    3.8840    0.1720    0.0000 C   0  0
    4.1640   -0.6040    0.0000 C   0  0  1  0  0  0
    4.9760   -0.7490    0.0000 C   0  0  2  0  0  0
    5.6270   -0.2430    0.0000 C   0  0
    6.3100   -0.7060    0.0000 C   0  0
    6.0810   -1.4980    0.0000 C   0  0
    6.5870   -2.1500    0.0000 O   0  0
    5.2560   -1.5250    0.0000 C   0  0  2  0  0  0
    5.6160   -2.2680    0.0000 C   0  0
    4.7240   -2.1560    0.0000 C   0  0
    3.9120   -2.0110    0.0000 C   0  0
    3.6320   -1.2350    0.0000 C   0  0  2  0  0  0
    2.8200   -1.0890    0.0000 C   0  0  1  0  0  0
    3.1000   -1.8650    0.0000 C   0  0
  1  2  1  0
 20  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 19  1  0
 10 11  1  6
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
M  END
> <Synonyms>
Epiandrosterone

> <Source_Id>
HMDB00365

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Epiandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)CC1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
12010

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   18.6570  -13.4220    0.0000 O   0  0
   16.5140  -14.6600    0.0000 O   0  0
   20.0860  -13.4220    0.0000 O   0  0
   20.8010  -14.6600    0.0000 O   0  0
   18.6570  -14.2470    0.0000 C   0  0  2  0  0  0
   17.9430  -14.6600    0.0000 C   0  0  1  0  0  0
   19.3720  -14.6600    0.0000 C   0  0
   17.2280  -14.2470    0.0000 C   0  0
   20.0860  -14.2470    0.0000 C   0  0
   17.9430  -15.4850    0.0000 O   0  0
  5  1  1  1
  2  8  1  0
  3  9  1  0
  4  9  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  6 10  1  6
  7  9  1  0
M  END
> <Synonyms>
2-Deoxyribonic acid

> <Source_Id>
HMDB00366

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Deoxyribonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)CC(=O)O

> <MMDid>
12011

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8980   -1.5240    0.0000 C   0  0  2  0  0  0
    2.1780   -2.3000    0.0000 C   0  0
    2.9900   -2.4460    0.0000 C   0  0
    2.4300   -0.8940    0.0000 C   0  0
    3.2420   -1.0390    0.0000 C   0  0  1  0  0  0
    3.7740   -0.4080    0.0000 C   0  0  1  0  0  0
    4.5860   -0.5530    0.0000 C   0  0  1  0  0  0
    4.8660   -1.3290    0.0000 C   0  0  1  0  0  0
    5.6780   -1.4740    0.0000 C   0  0  2  0  0  0
    6.3300   -0.9680    0.0000 C   0  0
    7.0130   -1.4310    0.0000 C   0  0
    6.7830   -2.2240    0.0000 C   0  0  2  0  0  0
    7.2900   -2.8750    0.0000 C   0  0  1  0  0  0
    8.1070   -2.7620    0.0000 C   0  0
    8.6130   -3.4130    0.0000 C   0  0
    9.4300   -3.3010    0.0000 C   0  0
    6.9790   -3.6390    0.0000 C   0  0
    5.9590   -2.2500    0.0000 C   0  0  2  0  0  0
    6.3190   -2.9930    0.0000 C   0  0
    5.4270   -2.8810    0.0000 C   0  0  2  0  0  0
    4.6150   -2.7360    0.0000 C   0  0
    4.3340   -1.9600    0.0000 C   0  0  2  0  0  0
    3.5220   -1.8150    0.0000 C   0  0  1  0  0  0
    3.8030   -2.5910    0.0000 C   0  0
    9.7410   -2.5360    0.0000 O   0  0
    9.9370   -3.9520    0.0000 O   0  0
    5.7070   -3.6570    0.0000 O   0  0
    5.1180    0.0770    0.0000 O   0  0
    3.4940    0.3680    0.0000 O   0  0
    1.0860   -1.3790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 29  1  6
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid
LMST04010121

> <Source_Id>
HMDB00367
LMST04010121

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12012

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -0.0240   -1.0910    0.0000 C   0  0
    0.6900   -0.6780    0.0000 C   0  0  1  0  0  0
    1.4040   -1.0910    0.0000 C   0  0
    2.1190   -0.6780    0.0000 C   0  0
    2.8340   -1.0910    0.0000 C   0  0
    3.5480   -0.6780    0.0000 C   0  0
   -0.7390   -0.6780    0.0000 O   0  0
   -0.0240   -1.9160    0.0000 O   0  0
    3.5480    0.1470    0.0000 O   0  0
    4.2620   -1.0910    0.0000 O   0  0
    0.6900    0.1470    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  2 11  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  9  2  0
  6 10  1  0
M  END
> <Synonyms>
2(R)-Hydroxyadipic acid

> <Source_Id>
HMDB00368

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2(R)-Hydroxyadipic acid

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C(=O)O

> <MMDid>
12013

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   10.9910   -7.0280    0.0000 C   0  0
    8.4760   -7.4310    0.0000 C   0  0
   11.0200   -4.8460    0.0000 C   0  0
   10.2080   -4.9910    0.0000 C   0  0
    8.4640   -5.4060    0.0000 C   0  0
    7.7820   -5.8690    0.0000 C   0  0
   12.6160   -6.7380    0.0000 C   0  0
   10.1790   -7.1740    0.0000 C   0  0
   11.8040   -6.8830    0.0000 C   0  0
    9.3670   -7.3190    0.0000 C   0  0
   12.3640   -5.3310    0.0000 C   0  0
   11.5520   -5.4770    0.0000 C   0  0
   12.8960   -5.9620    0.0000 C   0  0  1  0  0  0
    9.9280   -5.7670    0.0000 C   0  0
    9.1160   -5.9120    0.0000 C   0  0
   10.4600   -6.3980    0.0000 C   0  0
    8.0110   -6.6610    0.0000 C   0  0  1  0  0  0
   11.2720   -6.2520    0.0000 C   0  0  2  0  0  0
    8.8350   -6.6880    0.0000 C   0  0  2  0  0  0
   13.7080   -5.8170    0.0000 O   0  0
    7.5040   -7.3130    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
  3 12  1  0
  4 14  1  0
  5  6  1  0
  5 15  1  0
  6 17  1  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
  8 16  1  0
 18  9  1  6
 19 10  1  6
 11 12  1  0
 11 13  1  0
 12 18  1  0
 13 20  1  1
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
M  END
> <Synonyms>
3b,17b-Dihydroxyetiocholane

> <Source_Id>
HMDB00369

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b,17b-Dihydroxyetiocholane

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O

> <MMDid>
12014

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    5.5210   -1.3980    0.0000 C   0  0
    5.8020   -0.6220    0.0000 C   0  0
    5.2700    0.0090    0.0000 C   0  0
    4.4580   -0.1360    0.0000 C   0  0
    4.1770   -0.9120    0.0000 C   0  0  2  0  0  0
    4.7090   -1.5430    0.0000 C   0  0
    3.9260    0.4940    0.0000 C   0  0
    3.1140    0.3490    0.0000 C   0  0
    2.8330   -0.4270    0.0000 C   0  0  2  0  0  0
    3.3650   -1.0580    0.0000 C   0  0  2  0  0  0
    2.0210   -0.5720    0.0000 C   0  0  1  0  0  0
    1.7410   -1.3480    0.0000 C   0  0  2  0  0  0
    2.2730   -1.9790    0.0000 C   0  0
    3.0850   -1.8340    0.0000 C   0  0
    1.3700   -0.0660    0.0000 C   0  0
    0.6870   -0.5290    0.0000 C   0  0
    0.9160   -1.3210    0.0000 C   0  0
    6.6140   -0.4770    0.0000 O   0  0
    4.4290   -2.3190    0.0000 O   0  0
    3.8970   -1.6880    0.0000 C   0  0
    1.3810   -2.0900    0.0000 C   0  0
    0.4100   -1.9730    0.0000 C   0  0  1  0  0  0
    0.7210   -2.7370    0.0000 C   0  0
    0.2140   -3.3880    0.0000 C   0  0
    0.5250   -4.1520    0.0000 C   0  0
    1.3430   -4.2650    0.0000 O   0  0
    0.0190   -4.8040    0.0000 O   0  0
    1.9920   -2.7550    0.0000 O   0  0
   -0.4070   -1.8600    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 20  1  1
  6 19  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 21  1  1
 13 14  1  0
 13 28  1  0
 15 16  1  0
 16 17  1  0
 17 22  1  0
 22 23  1  0
 22 29  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Synonyms>
1,3,12-Trihydroxycholan-24-oic acid

> <Source_Id>
HMDB00371

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,3,12-Trihydroxycholan-24-oic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CCC4CC(O)CC(O)[C@]4(C)[C@H]3CC(O)[C@]12C

> <MMDid>
12015

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    6.5420   -6.6860    0.0000 C   0  0
    9.0860   -4.1010    0.0000 C   0  0
   10.6820   -5.9940    0.0000 C   0  0
    8.2740   -4.2470    0.0000 C   0  0
    9.8700   -6.1390    0.0000 C   0  0
    8.2450   -6.4290    0.0000 C   0  0
    7.4330   -6.5740    0.0000 C   0  0
   10.4300   -4.5870    0.0000 C   0  0
    6.5300   -4.6610    0.0000 C   0  0
    9.6180   -4.7320    0.0000 C   0  0
   10.9620   -5.2180    0.0000 C   0  0
    9.3380   -5.5080    0.0000 C   0  0
    8.5260   -5.6530    0.0000 C   0  0
    7.9940   -5.0220    0.0000 C   0  0
    7.1820   -5.1680    0.0000 C   0  0
    5.8480   -5.1240    0.0000 C   0  0
    6.0770   -5.9170    0.0000 C   0  0
    6.9010   -5.9440    0.0000 C   0  0  2  0  0  0
   11.7740   -5.0720    0.0000 O   0  0
    5.0720   -4.8440    0.0000 O   0  0
    5.5700   -6.5680    0.0000 O   0  0
 18  1  1  1
  2  4  1  0
  2 10  1  0
  3  5  1  0
  3 11  2  0
  4 14  1  0
  5 12  2  0
  6  7  1  0
  6 13  1  0
 18  7  1  6
  8 10  2  0
  8 11  1  0
  9 15  1  0
  9 16  1  0
 10 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 16 17  1  0
 16 20  2  0
 17 18  1  0
 17 21  2  0
M  END
> <Synonyms>
16-Oxoestrone

> <Source_Id>
HMDB00372

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
16-Oxoestrone

> <Canonical_Smiles>
C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC(=O)C2=O

> <MMDid>
12016

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.141245

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  1  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  2  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  2  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  2  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  6
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,7a,12a-Trihydroxy-5a-Cholanoic acid
LMST04010094

> <Source_Id>
HMDB00376
LMST04010094

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,7a,12a-Trihydroxy-5a-Cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12017

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8980   -1.5240    0.0000 C   0  0  2  0  0  0
    2.1780   -2.3000    0.0000 C   0  0
    2.9900   -2.4460    0.0000 C   0  0
    2.4300   -0.8940    0.0000 C   0  0
    3.2420   -1.0390    0.0000 C   0  0  1  0  0  0
    3.7740   -0.4080    0.0000 C   0  0  1  0  0  0
    4.5860   -0.5530    0.0000 C   0  0  1  0  0  0
    4.8660   -1.3290    0.0000 C   0  0  1  0  0  0
    5.6780   -1.4740    0.0000 C   0  0  2  0  0  0
    6.3300   -0.9680    0.0000 C   0  0
    7.0130   -1.4310    0.0000 C   0  0
    6.7830   -2.2240    0.0000 C   0  0  2  0  0  0
    7.2900   -2.8750    0.0000 C   0  0  1  0  0  0
    8.1070   -2.7620    0.0000 C   0  0
    8.6130   -3.4130    0.0000 C   0  0
    9.4300   -3.3010    0.0000 C   0  0
    6.9790   -3.6390    0.0000 C   0  0
    5.9590   -2.2500    0.0000 C   0  0  2  0  0  0
    6.3190   -2.9930    0.0000 C   0  0
    5.4270   -2.8810    0.0000 C   0  0  1  0  0  0
    4.6150   -2.7360    0.0000 C   0  0
    4.3340   -1.9600    0.0000 C   0  0  2  0  0  0
    3.5220   -1.8150    0.0000 C   0  0  1  0  0  0
    3.8030   -2.5910    0.0000 C   0  0
    9.7410   -2.5360    0.0000 O   0  0
    9.9370   -3.9520    0.0000 O   0  0
    5.7070   -3.6570    0.0000 O   0  0
    5.1180    0.0770    0.0000 O   0  0
    3.4940    0.3680    0.0000 O   0  0
    1.0860   -1.3790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 29  1  6
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid
LMST04010123

> <Source_Id>
HMDB00377
LMST04010123

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12018

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    0.6100    0.1150    0.0000 N   0  3
   -0.1050    0.5280    0.0000 C   0  0
   -0.1050    1.3530    0.0000 C   0  0
   -0.8190    1.7650    0.0000 C   0  0
    0.6100    1.7650    0.0000 O   0  0
    1.3240    1.3530    0.0000 C   0  0
    2.0390    1.7650    0.0000 C   0  0
    2.7530    1.3530    0.0000 C   0  0
    3.4680    1.7650    0.0000 C   0  0
    2.0390    2.5900    0.0000 C   0  0
    1.3240    0.5280    0.0000 O   0  0
    0.1970   -0.5990    0.0000 C   0  0
    1.3240   -0.2970    0.0000 C   0  0
    1.0220    0.8300    0.0000 C   0  0
   -1.5340    1.3530    0.0000 C   0  0
   -1.5340    0.5280    0.0000 O   0  5
   -2.2480    1.7650    0.0000 O   0  0
  1  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 15 16  1  0
 15 17  2  0
M  CHG  2   1   1  16  -1
M  END
> <Synonyms>
2-Methylbutyroylcarnitine

> <Source_Id>
HMDB00378

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methylbutyroylcarnitine

> <Canonical_Smiles>
CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12019

> <Molecular_Formula>
C12H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.162709

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   11.8240   -3.6020    0.0000 C   0  0
   13.2530   -5.2520    0.0000 C   0  0
   11.8240   -4.4270    0.0000 C   0  0
   13.9670   -4.8400    0.0000 C   0  0
   11.1090   -4.8400    0.0000 C   0  0
   12.9510   -4.1250    0.0000 C   0  0
   12.5380   -4.8400    0.0000 C   0  0
   14.6820   -5.2520    0.0000 O   0  0
   13.9670   -4.0150    0.0000 O   0  0
   11.1090   -5.6650    0.0000 O   0  0
   10.3950   -4.4270    0.0000 O   0  0
   13.6180   -3.6400    0.0000 O   0  0
   12.5380   -3.4110    0.0000 O   0  0
   12.1260   -5.5540    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  7  1  0
  3  5  1  0
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  2  0
  6  7  1  0
  6 12  1  0
  6 13  2  0
  7 14  1  0
M  END
> <Synonyms>
2-Methylcitric acid
2-methylcitrate

> <Source_Id>
HMDB00379
CPD-622

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Methylcitric acid

> <Canonical_Smiles>
CC(C(=O)O)C(O)(CC(=O)O)C(=O)O

> <MMDid>
12020

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   18.7660  -10.7950    0.0000 C   0  0  1  0  0  0
   18.4860  -11.5710    0.0000 C   0  0  2  0  0  0
   17.6740  -11.7160    0.0000 C   0  0  1  0  0  0
   17.1420  -11.0850    0.0000 C   0  0  2  0  0  0
   19.5900  -10.8220    0.0000 C   0  0  2  0  0  0
   18.2340  -10.1640    0.0000 C   0  0
   19.1370  -12.0770    0.0000 C   0  0
   17.4220  -10.3090    0.0000 C   0  0
   19.8200  -11.6140    0.0000 C   0  0
   17.3930  -12.4920    0.0000 C   0  0
   16.3300  -11.2300    0.0000 C   0  0
   16.5810  -12.6370    0.0000 C   0  0
   16.0490  -12.0060    0.0000 C   0  0
   15.7980  -10.6000    0.0000 C   0  0
   15.2370  -12.1510    0.0000 C   0  0
   14.9860  -10.7450    0.0000 C   0  0
   14.7050  -11.5210    0.0000 C   0  0
   19.1260  -10.0520    0.0000 C   0  0
   20.0970  -10.1700    0.0000 O   0  0
   14.4540  -10.1140    0.0000 O   0  0
   13.8930  -11.6660    0.0000 O   0  0
   13.3610  -11.0350    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  6
  1 18  1  1
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3 10  1  6
  4  8  1  1
  4 11  1  0
  5  9  1  0
  5 19  1  1
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
 12 13  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 16 20  1  0
 17 21  1  0
 21 22  1  0
M  END
> <Synonyms>
2-Hydroxyestradiol-3-methylether

> <Source_Id>
HMDB00380

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxyestradiol-3-methylether

> <Canonical_Smiles>
COc1cc2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c2cc1O

> <MMDid>
12021

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    6.8120   -8.1470    0.0000 C   0  0
    9.9880   -7.0980    0.0000 C   0  0
    7.4720   -7.5000    0.0000 C   0  0
    5.6840   -7.2700    0.0000 C   0  0
   10.0170   -4.9160    0.0000 C   0  0
    9.2050   -5.0610    0.0000 C   0  0
    6.7780   -5.9390    0.0000 C   0  0
    7.4610   -5.4760    0.0000 C   0  0
    5.3730   -6.5050    0.0000 C   0  0
   11.6120   -6.8080    0.0000 C   0  0
    9.1760   -7.2430    0.0000 C   0  0
   10.8000   -6.9530    0.0000 C   0  0
    8.3640   -7.3890    0.0000 C   0  0
   11.3610   -5.4010    0.0000 C   0  0
    6.5010   -7.3820    0.0000 C   0  0  1  0  0  0
   10.5490   -5.5460    0.0000 C   0  0
   11.8930   -6.0320    0.0000 C   0  0  2  0  0  0
    8.9240   -5.8370    0.0000 C   0  0
    7.0070   -6.7310    0.0000 C   0  0
    8.1120   -5.9820    0.0000 C   0  0
    9.4560   -6.4680    0.0000 C   0  0
    4.5560   -6.3930    0.0000 C   0  0
   10.2680   -6.3220    0.0000 C   0  0  2  0  0  0
    7.8320   -6.7580    0.0000 C   0  0  1  0  0  0
   12.7050   -5.8870    0.0000 O   0  0
    4.0490   -7.0440    0.0000 O   0  0
    4.2450   -5.6280    0.0000 O   0  0
 15  1  1  1
 23  2  1  1
 24  3  1  1
  4  9  1  0
  4 15  1  0
  5  6  1  0
  5 16  1  0
  6 18  1  0
  7  8  1  0
  7 19  1  0
  8 20  1  0
  9 22  1  0
 10 12  1  0
 10 17  1  0
 11 13  1  0
 11 21  1  0
 23 12  1  6
 24 13  1  6
 14 16  1  0
 14 17  1  0
 15 19  1  0
 16 23  1  0
 17 25  1  6
 18 20  1  0
 18 21  1  0
 19 24  1  0
 20 24  1  0
 21 23  1  0
 22 26  1  0
 22 27  2  0
M  END
> <Synonyms>
Allolithocholic acid

> <Source_Id>
HMDB00381

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Allolithocholic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
12022

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    1.3440   -1.0140    0.0000 C   0  0
    1.6240   -1.7900    0.0000 C   0  0
    2.4360   -1.9350    0.0000 C   0  0
    1.8750   -0.3830    0.0000 C   0  0
    2.6880   -0.5280    0.0000 C   0  0
    3.2190    0.1020    0.0000 C   0  0
    4.0310   -0.0430    0.0000 C   0  0
    4.3120   -0.8190    0.0000 C   0  0  1  0  0  0
    5.1240   -0.9640    0.0000 C   0  0  2  0  0  0
    5.7750   -0.4580    0.0000 C   0  0
    6.4580   -0.9200    0.0000 C   0  0
    6.2290   -1.7130    0.0000 C   0  0  2  0  0  0
    7.0410   -1.8580    0.0000 C   0  0
    7.5730   -1.2270    0.0000 C   0  0
    5.4040   -1.7400    0.0000 C   0  0  2  0  0  0
    5.7640   -2.4820    0.0000 C   0  0
    4.8720   -2.3700    0.0000 C   0  0
    4.0600   -2.2250    0.0000 C   0  0
    3.7800   -1.4490    0.0000 C   0  0  2  0  0  0
    2.9680   -1.3040    0.0000 C   0  0  1  0  0  0
    3.2480   -2.0800    0.0000 C   0  0
    8.3850   -1.3730    0.0000 O   0  0
    6.1690   -2.5360    0.0000 O   0  0
    0.5310   -0.8680    0.0000 O   0  0
    2.7160   -2.7110    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 24  1  0
  2  3  1  0
 20  3  1  1
  3 25  2  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 19  1  0
  9 10  1  6
  9 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 15  1  0
 12 23  1  1
 13 14  1  0
 14 22  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
M  END
> <Synonyms>
3b,17a,21-Trihydroxypregnenone

> <Source_Id>
HMDB00382

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b,17a,21-Trihydroxypregnenone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4CC(=CC(=O)[C@]34C)O)[C@@H]1CC[C@]2(O)CCO

> <MMDid>
12023

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   11.3170   -7.6680    0.0000 C   0  0
    8.8010   -8.0700    0.0000 C   0  0
   11.3460   -5.4860    0.0000 C   0  0
   10.5340   -5.6310    0.0000 C   0  0
    8.7900   -6.0460    0.0000 C   0  0
    8.1070   -6.5080    0.0000 C   0  0
   12.9410   -7.3780    0.0000 C   0  0
   10.5050   -7.8130    0.0000 C   0  0
   12.1290   -7.5230    0.0000 C   0  0
    9.6930   -7.9590    0.0000 C   0  0
   12.6900   -5.9710    0.0000 C   0  0
   11.8780   -6.1160    0.0000 C   0  0
   13.2220   -6.6020    0.0000 C   0  0  2  0  0  0
   10.2540   -6.4070    0.0000 C   0  0
    9.4410   -6.5520    0.0000 C   0  0
   10.7850   -7.0370    0.0000 C   0  0
    8.3360   -7.3010    0.0000 C   0  0  2  0  0  0
   11.5970   -6.8920    0.0000 C   0  0  2  0  0  0
    9.1610   -7.3280    0.0000 C   0  0  2  0  0  0
   14.0340   -6.4570    0.0000 O   0  0
    7.8300   -7.9520    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
  3 12  1  0
  4 14  1  0
  5  6  1  0
  5 15  1  0
  6 17  1  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
  8 16  1  0
 18  9  1  6
 19 10  1  6
 11 12  1  0
 11 13  1  0
 12 18  1  0
 13 20  1  6
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  6
M  END
> <Synonyms>
3a,17a-Dihydroxy-5b-androstane

> <Source_Id>
HMDB00383

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,17a-Dihydroxy-5b-androstane

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1CC[C@H]2O

> <MMDid>
12024

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    2.0520   -1.9320    0.0000 C   0  0  2  0  0  0
    2.3320   -2.7080    0.0000 C   0  0
    3.1440   -2.8540    0.0000 C   0  0
    2.5840   -1.3020    0.0000 C   0  0
    3.3960   -1.4470    0.0000 C   0  0
    3.9280   -0.8160    0.0000 C   0  0
    4.7400   -0.9620    0.0000 C   0  0  2  0  0  0
    5.0200   -1.7370    0.0000 C   0  0  1  0  0  0
    5.8320   -1.8830    0.0000 C   0  0  2  0  0  0
    6.4840   -1.3760    0.0000 C   0  0
    7.1670   -1.8390    0.0000 C   0  0
    6.9370   -2.6320    0.0000 C   0  0  2  0  0  0
    7.4440   -3.2830    0.0000 C   0  0  1  0  0  0
    8.2610   -3.1700    0.0000 C   0  0
    8.7670   -3.8220    0.0000 C   0  0
    9.5840   -3.7090    0.0000 C   0  0
    7.1330   -4.0470    0.0000 C   0  0
    6.1130   -2.6580    0.0000 C   0  0  2  0  0  0
    6.4730   -3.4010    0.0000 C   0  0
    5.5810   -3.2890    0.0000 C   0  0
    4.7690   -3.1440    0.0000 C   0  0
    4.4880   -2.3680    0.0000 C   0  0  2  0  0  0
    3.6760   -2.2230    0.0000 C   0  0  1  0  0  0
    3.9570   -2.9990    0.0000 C   0  0
    9.8950   -2.9440    0.0000 O   0  0
   10.0910   -4.3600    0.0000 O   0  0
    5.2720   -0.3310    0.0000 O   0  0
    1.2400   -1.7870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,7a-Dihydroxycholanoic acid

> <Source_Id>
HMDB00384

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a-Dihydroxycholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12025

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    7.7150   -7.6530    0.0000 C   0  0
   10.8910   -6.6050    0.0000 C   0  0
    8.3750   -7.0070    0.0000 C   0  0
    6.5870   -6.7760    0.0000 C   0  0
   10.9200   -4.4220    0.0000 C   0  0
   10.1080   -4.5670    0.0000 C   0  0
    7.6810   -5.4450    0.0000 C   0  0
    8.3640   -4.9820    0.0000 C   0  0
    6.2760   -6.0120    0.0000 C   0  0
   12.5150   -6.3140    0.0000 C   0  0
   11.7030   -6.4600    0.0000 C   0  0
   12.2640   -4.9080    0.0000 C   0  0
   10.0790   -6.7500    0.0000 C   0  0
    7.4040   -6.8890    0.0000 C   0  0  2  0  0  0
   11.4520   -5.0530    0.0000 C   0  0
   12.7960   -5.5380    0.0000 C   0  0
    9.8270   -5.3430    0.0000 C   0  0
    7.9100   -6.2380    0.0000 C   0  0
    9.0150   -5.4890    0.0000 C   0  0
   10.3590   -5.9740    0.0000 C   0  0
    9.2670   -6.8950    0.0000 C   0  0  1  0  0  0
    5.4590   -5.8990    0.0000 C   0  0
   11.1710   -5.8290    0.0000 C   0  0  2  0  0  0
    8.7350   -6.2640    0.0000 C   0  0  1  0  0  0
   13.6080   -5.3930    0.0000 O   0  0
    8.9860   -7.6710    0.0000 O   0  0
    4.9520   -6.5500    0.0000 O   0  0
    5.1480   -5.1350    0.0000 O   0  0
 14  1  1  6
 23  2  1  1
 24  3  1  1
  4  9  1  0
  4 14  1  0
  5  6  2  0
  5 15  1  0
  6 17  1  0
  7  8  1  0
  7 18  1  0
  8 19  1  0
  9 22  1  0
 10 11  1  0
 10 16  1  0
 23 11  1  6
 12 15  2  0
 12 16  1  0
 13 20  1  0
 13 21  1  0
 14 18  1  0
 15 23  1  0
 16 25  2  0
 17 19  1  0
 17 20  1  0
 18 24  1  0
 19 24  1  0
 20 23  1  0
 21 24  1  0
 21 26  1  6
 22 27  1  0
 22 28  2  0
M  END
> <Synonyms>
12a-Hydroxy-3-oxocholadienic acid

> <Source_Id>
HMDB00385

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
12a-Hydroxy-3-oxocholadienic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
12026

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    1.2220   -0.5390    0.0000 C   0  0
    1.5020   -1.3150    0.0000 C   0  0
    2.3140   -1.4600    0.0000 C   0  0
    1.7540    0.0920    0.0000 C   0  0
    2.5660   -0.0540    0.0000 C   0  0
    3.0980    0.5770    0.0000 C   0  0
    3.9100    0.4320    0.0000 C   0  0
    4.1900   -0.3440    0.0000 C   0  0  1  0  0  0
    5.0020   -0.4890    0.0000 C   0  0  2  0  0  0
    5.6540    0.0170    0.0000 C   0  0
    6.3360   -0.4460    0.0000 C   0  0  2  0  0  0
    6.1070   -1.2380    0.0000 C   0  0
    5.2830   -1.2650    0.0000 C   0  0  2  0  0  0
    5.6420   -2.0070    0.0000 C   0  0
    4.7510   -1.8960    0.0000 C   0  0
    3.9390   -1.7510    0.0000 C   0  0
    3.6580   -0.9750    0.0000 C   0  0  2  0  0  0
    2.8460   -0.8290    0.0000 C   0  0  1  0  0  0
    3.1270   -1.6050    0.0000 C   0  0
    0.4100   -0.3940    0.0000 O   0  0
    2.5950   -2.2360    0.0000 O   0  0
    7.2580    0.6470    0.0000 S   0  0
    8.0700    0.5010    0.0000 O   0  0
    7.4030    1.4590    0.0000 O   0  0
    7.1120   -0.1660    0.0000 O   0  0
    6.4460    0.7920    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
 18  3  1  1
  3 21  2  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 25  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
 22 23  2  0
 22 24  2  0
 22 25  1  0
 22 26  1  0
M  END
> <Synonyms>
3b,16a-Dihydroxyandrostenone sulfate

> <Source_Id>
HMDB00386

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b,16a-Dihydroxyandrostenone sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4CC(=CC(=O)[C@]34C)O)[C@@H]1C[C@H](C2)OS(=O)(=O)O

> <MMDid>
12027

> <Molecular_Formula>
C19H28O6S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.160661

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    2.5580   -1.5240    0.0000 C   0  0
    3.2720   -1.9370    0.0000 C   0  0
    3.9860   -1.5240    0.0000 C   0  0
    4.7010   -1.9370    0.0000 C   0  0
    5.4150   -1.5240    0.0000 C   0  0
    6.1300   -1.9370    0.0000 C   0  0
    6.8440   -1.5240    0.0000 C   0  0
    7.5590   -1.9370    0.0000 C   0  0
    8.2730   -1.5240    0.0000 C   0  0
    8.9880   -1.9370    0.0000 C   0  0
    9.7020   -1.5240    0.0000 C   0  0
   10.4170   -1.9370    0.0000 C   0  0
    1.8430   -1.9370    0.0000 O   0  0
    2.5580   -0.6990    0.0000 O   0  0
    3.9860   -0.6990    0.0000 O   0  0
  1  2  1  0
  1 13  2  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Synonyms>
3-Hydroxydodecanoic acid
LMFA01050037

> <Source_Id>
HMDB00387
LMFA01050037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxydodecanoic acid

> <Canonical_Smiles>
CCCCCCCCCC(O)CC(=O)O

> <MMDid>
12028

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    0.7330   -0.6910    0.0000 C   0  0
    1.0140   -1.4670    0.0000 C   0  0
    1.8260   -1.6120    0.0000 C   0  0
    1.2650   -0.0600    0.0000 C   0  0
    2.0770   -0.2060    0.0000 C   0  0
    2.6090    0.4250    0.0000 C   0  0
    3.4210    0.2800    0.0000 C   0  0
    3.7010   -0.4960    0.0000 C   0  0  1  0  0  0
    4.5140   -0.6410    0.0000 C   0  0  2  0  0  0
    5.1650   -0.1350    0.0000 C   0  0
    5.8480   -0.5980    0.0000 C   0  0
    5.6180   -1.3900    0.0000 C   0  0
    4.7940   -1.4170    0.0000 C   0  0  2  0  0  0
    5.1540   -2.1600    0.0000 C   0  0
    4.2620   -2.0480    0.0000 C   0  0
    3.4500   -1.9030    0.0000 C   0  0
    3.1700   -1.1270    0.0000 C   0  0  2  0  0  0
    2.3580   -0.9820    0.0000 C   0  0  1  0  0  0
    2.6380   -1.7580    0.0000 C   0  0
    6.6240   -0.3180    0.0000 O   0  0
   -0.0790   -0.5460    0.0000 O   0  0
    2.1060   -2.3880    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 21  1  0
  2  3  1  0
 18  3  1  1
  3 22  2  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
3a,16-Dihydroxyandrostenone

> <Source_Id>
HMDB00388

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,16-Dihydroxyandrostenone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4CC(=CC(=O)[C@]34C)O)[C@@H]1CC(O)C2

> <MMDid>
12029

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    1.0430   -1.9510    0.0000 N   0  0
    0.3280   -1.5380    0.0000 C   0  0
    0.3280   -0.7130    0.0000 N   0  0
    1.0430   -0.3010    0.0000 C   0  0
    1.7570   -0.7130    0.0000 C   0  0
    2.4720   -0.3010    0.0000 N   0  0
    3.1860   -0.7130    0.0000 C   0  0
    3.1860   -1.5380    0.0000 C   0  0
    2.4720   -1.9510    0.0000 N   0  0
    1.7570   -1.5380    0.0000 C   0  0
    1.0430    0.5240    0.0000 O   0  0
    3.9010   -0.3010    0.0000 C   0  0
    4.6150   -0.7130    0.0000 C   0  0
    4.6150   -1.5380    0.0000 C   0  0
    3.9010    0.5240    0.0000 O   0  0
   -0.3860   -1.9510    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 16  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 12 13  1  0
 12 15  2  0
 13 14  1  0
M  END
> <Synonyms>
2'-Deoxysepiapterin

> <Source_Id>
HMDB00389

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2'-Deoxysepiapterin

> <Canonical_Smiles>
CCC(=O)C1=NC2=C(NC1)NC(=NC2=O)N

> <MMDid>
12030

> <Molecular_Formula>
C9H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.091275

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  2  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  1  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  1  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  1  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,7b,12b-Trihydroxy-5b-cholanoic acid
LMST04010089

> <Source_Id>
HMDB00390
LMST04010089

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,7b,12b-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12031

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   14.2650   -5.9620    0.0000 C   0  0
   13.9850   -6.7380    0.0000 C   0  0  2  0  0  0
   14.5160   -7.3680    0.0000 C   0  0
   15.3290   -7.2230    0.0000 C   0  0  2  0  0  0
   15.6090   -6.4470    0.0000 C   0  0  2  0  0  0
   15.0770   -5.8160    0.0000 C   0  0
   15.8600   -7.8540    0.0000 C   0  0
   16.6730   -7.7090    0.0000 C   0  0
   16.4210   -6.3020    0.0000 C   0  0  1  0  0  0
   17.7650   -6.7880    0.0000 C   0  0  1  0  0  0
   18.0450   -6.0120    0.0000 C   0  0  2  0  0  0
   17.5140   -5.3810    0.0000 C   0  0  2  0  0  0
   16.7010   -5.5260    0.0000 C   0  0
   18.4160   -7.2940    0.0000 C   0  0
   19.0990   -6.8310    0.0000 C   0  0
   18.8700   -6.0380    0.0000 C   0  0
   19.3760   -5.3870    0.0000 C   0  0  1  0  0  0
   19.0650   -4.6230    0.0000 C   0  0
   19.5720   -3.9720    0.0000 C   0  0
   19.2610   -3.2070    0.0000 C   0  0
   18.4440   -3.0940    0.0000 O   0  0
   19.7670   -2.5560    0.0000 O   0  0
   17.2040   -8.3390    0.0000 O   0  0
   15.8890   -5.6710    0.0000 C   0  0
   18.4050   -5.2690    0.0000 C   0  0
   13.1730   -6.8830    0.0000 O   0  0
   16.9530   -6.9330    0.0000 C   0  0  2  0  0  0
   17.7940   -4.6050    0.0000 O   0  0
   20.1940   -5.5000    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 26  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5  9  1  0
  5 24  1  1
  7  8  1  0
  8 23  2  0
 27  8  1  6
  9 13  1  1
  9 27  1  0
 10 11  1  0
 10 14  1  1
 10 27  1  0
 11 12  1  6
 11 16  1  0
 11 25  1  1
 12 13  1  0
 12 28  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 29  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
7-ketodeoxycholic acid

> <Source_Id>
HMDB00391

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-ketodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
12032

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    3.5020    2.1850    0.0000 O   0  0
    4.2170    0.9480    0.0000 O   0  0
    4.9310   -0.2900    0.0000 C   0  0
    4.2170    0.1230    0.0000 C   0  0
    5.6460    0.1230    0.0000 C   0  0
    3.5020   -0.2900    0.0000 C   0  0
    6.3600   -0.2900    0.0000 C   0  0
    2.7880    0.1230    0.0000 C   0  0
    2.7880    0.9480    0.0000 C   0  0
    3.5020    1.3600    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
2-Octenoic acid
LMFA01030017

> <Source_Id>
HMDB00392
LMFA01030017

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Octenoic acid

> <Canonical_Smiles>
CCCCC\C=C/C(=O)O

> <MMDid>
12033

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   -4.3970    1.1270    0.0000 O   0  0
   -3.6830    0.7140    0.0000 C   0  0
   -2.9680    1.1270    0.0000 C   0  0
   -2.2540    0.7140    0.0000 C   0  0
   -1.5400    1.1270    0.0000 C   0  0
   -0.8250    0.7140    0.0000 C   0  0
   -0.1100    1.1270    0.0000 C   0  0
   -0.1100    1.9520    0.0000 O   0  0
   -3.6830   -0.1100    0.0000 O   0  0
    0.6040    0.7140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  2  0
M  END
> <Synonyms>
3-Hexenedioic acid

> <Source_Id>
HMDB00393

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hexenedioic acid

> <Canonical_Smiles>
OC(=O)C\C=C\CC(=O)O

> <MMDid>
12034

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
    2.8820   -3.0940    0.0000 C   0  0
    3.5960   -2.6810    0.0000 C   0  0
    4.3110   -3.0940    0.0000 C   0  0
    5.0250   -2.6810    0.0000 C   0  0
    5.7400   -3.0940    0.0000 C   0  0
    6.4540   -2.6810    0.0000 C   0  0
    7.1690   -3.0940    0.0000 C   0  0
    7.8830   -2.6810    0.0000 C   0  0
    8.5980   -3.0940    0.0000 C   0  0
    9.3120   -2.6810    0.0000 C   0  0
   10.0270   -3.0940    0.0000 C   0  0
   10.7410   -2.6810    0.0000 C   0  0
   11.4560   -3.0940    0.0000 C   0  0
   12.1700   -2.6810    0.0000 C   0  0
    2.1670   -2.6810    0.0000 O   0  0
    2.8820   -3.9190    0.0000 O   0  0
   12.1700   -1.8560    0.0000 O   0  0
   12.8840   -3.0940    0.0000 O   0  0
    4.3110   -3.9190    0.0000 O   0  0
  1  2  1  0
  1 15  2  0
  1 16  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Synonyms>
3-Hydroxytetradecanedioic acid

> <Source_Id>
HMDB00394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxytetradecanedioic acid

> <Canonical_Smiles>
OC(CCCCCCCCCCC(=O)O)CC(=O)O

> <MMDid>
12035

> <Molecular_Formula>
C14H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.178025

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  1  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  1  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  1  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  2  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,7b,12a-Trihydroxy-5b-cholanoic acid
LMST04010090

> <Source_Id>
HMDB00395
LMST04010090

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,7b,12a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12036

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    4.0040   -1.2270    0.0000 O   0  0
    4.0040    1.2480    0.0000 O   0  0
    4.7180    0.0110    0.0000 O   0  0
    3.2890    0.0110    0.0000 C   0  0
    3.2890   -0.8140    0.0000 C   0  0
    2.5750    0.4230    0.0000 C   0  0
    2.5750    1.2480    0.0000 C   0  0
    4.0040    0.4230    0.0000 C   0  0
  1  5  1  0
  2  8  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  6  7  1  0
M  END
> <Synonyms>
2-Ethylhydracrylic acid

> <Source_Id>
HMDB00396

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Ethylhydracrylic acid

> <Canonical_Smiles>
CCC(CO)C(=O)O

> <MMDid>
12037

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8980   -1.5240    0.0000 C   0  0  2  0  0  0
    2.1780   -2.3000    0.0000 C   0  0
    2.9900   -2.4460    0.0000 C   0  0
    2.4300   -0.8940    0.0000 C   0  0
    3.2420   -1.0390    0.0000 C   0  0  1  0  0  0
    3.7740   -0.4080    0.0000 C   0  0  1  0  0  0
    4.5860   -0.5530    0.0000 C   0  0  2  0  0  0
    4.8660   -1.3290    0.0000 C   0  0  1  0  0  0
    5.6780   -1.4740    0.0000 C   0  0  2  0  0  0
    6.3300   -0.9680    0.0000 C   0  0
    7.0130   -1.4310    0.0000 C   0  0
    6.7830   -2.2240    0.0000 C   0  0  2  0  0  0
    7.2900   -2.8750    0.0000 C   0  0  1  0  0  0
    8.1070   -2.7620    0.0000 C   0  0
    8.6130   -3.4130    0.0000 C   0  0
    9.4300   -3.3010    0.0000 C   0  0
    6.9790   -3.6390    0.0000 C   0  0
    5.9590   -2.2500    0.0000 C   0  0  2  0  0  0
    6.3190   -2.9930    0.0000 C   0  0
    5.4270   -2.8810    0.0000 C   0  0  2  0  0  0
    4.6150   -2.7360    0.0000 C   0  0
    4.3340   -1.9600    0.0000 C   0  0  2  0  0  0
    3.5220   -1.8150    0.0000 C   0  0  1  0  0  0
    3.8030   -2.5910    0.0000 C   0  0
    9.7410   -2.5360    0.0000 O   0  0
    9.9370   -3.9520    0.0000 O   0  0
    5.7070   -3.6570    0.0000 O   0  0
    5.1180    0.0770    0.0000 O   0  0
    3.4940    0.3680    0.0000 O   0  0
    1.0860   -1.3790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 29  1  6
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid
LMST04010120

> <Source_Id>
HMDB00399
LMST04010120

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12038

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   14.1730   -5.7490    0.0000 C   0  0
   13.8930   -6.5250    0.0000 C   0  0  2  0  0  0
   14.4250   -7.1560    0.0000 C   0  0
   15.2370   -7.0100    0.0000 C   0  0  2  0  0  0
   15.5170   -6.2350    0.0000 C   0  0  2  0  0  0
   14.9850   -5.6040    0.0000 C   0  0
   15.7690   -7.6410    0.0000 C   0  0
   16.5810   -7.4960    0.0000 C   0  0  1  0  0  0
   16.3290   -6.0890    0.0000 C   0  0  1  0  0  0
   17.6730   -6.5750    0.0000 C   0  0  1  0  0  0
   17.9530   -5.7990    0.0000 C   0  0  2  0  0  0
   17.4220   -5.1680    0.0000 C   0  0
   16.6100   -5.3130    0.0000 C   0  0
   18.3240   -7.0810    0.0000 C   0  0
   19.0070   -6.6180    0.0000 C   0  0
   18.7780   -5.8260    0.0000 C   0  0
   19.2840   -5.1740    0.0000 C   0  0  1  0  0  0
   18.9740   -4.4100    0.0000 C   0  0
   19.4800   -3.7590    0.0000 C   0  0
   19.1690   -2.9950    0.0000 C   0  0
   18.3520   -2.8820    0.0000 O   0  0
   19.6750   -2.3430    0.0000 O   0  0
   17.1120   -8.1270    0.0000 O   0  0
   15.7970   -5.4590    0.0000 C   0  0
   18.3130   -5.0570    0.0000 C   0  0
   13.0810   -6.6700    0.0000 O   0  0
   16.8610   -6.7200    0.0000 C   0  0  2  0  0  0
   17.7020   -4.3920    0.0000 O   0  0
   20.1020   -5.2870    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 26  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5  9  1  0
  5 24  1  1
  7  8  1  0
  8 23  1  6
 27  8  1  6
  9 13  1  1
  9 27  1  0
 10 11  1  0
 10 14  1  1
 10 27  1  0
 11 12  1  6
 11 16  1  0
 11 25  1  1
 12 13  1  0
 12 28  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 29  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
3,7-Dihydroxy-12-oxocholanoic acid

> <Source_Id>
HMDB00400

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3,7-Dihydroxy-12-oxocholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
12039

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    2.4730    0.7540    0.0000 N   0  0
    2.4730   -0.0710    0.0000 C   0  0
    1.7580   -0.4830    0.0000 N   0  0
    1.0440   -0.0710    0.0000 C   0  0
    1.0440    0.7540    0.0000 C   0  0
    1.7580    1.1670    0.0000 C   0  0
    1.7580    1.9920    0.0000 N   0  0
    0.2590   -0.3260    0.0000 N   0  0
   -0.2260    0.3420    0.0000 C   0  0
    0.2590    1.0090    0.0000 N   0  0
   -1.0500    0.3420    0.0000 O   0  0
    3.1880   -0.4830    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
2,8-Dihydroxyadenine

> <Source_Id>
HMDB00401

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,8-Dihydroxyadenine

> <Canonical_Smiles>
Nc1nc(O)nc2nc(O)[nH]c12

> <MMDid>
12040

> <Molecular_Formula>
C5H5N5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.044325

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    2.5590    0.9980    0.0000 N   0  0
    2.5590    0.1730    0.0000 C   0  0
    1.8440   -0.2400    0.0000 N   0  0
    1.1300    0.1730    0.0000 C   0  0
    1.1300    0.9980    0.0000 C   0  0
    1.8440    1.4100    0.0000 C   0  0
    1.8440    2.2350    0.0000 N   0  0
    0.3450   -0.0820    0.0000 N   0  0
   -0.1400    0.5850    0.0000 C   0  0
    0.3450    1.2520    0.0000 N   0  0
    3.2730   -0.2400    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
2-Hydroxyadenine

> <Source_Id>
HMDB00403

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxyadenine

> <Canonical_Smiles>
Nc1nc(O)nc2nc[nH]c12

> <MMDid>
12041

> <Molecular_Formula>
C5H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.04941

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.7300   -1.7290    0.0000 C   0  0  2  0  0  0
    2.0100   -2.5050    0.0000 C   0  0  2  0  0  0
    2.8220   -2.6500    0.0000 C   0  0
    2.2620   -1.0980    0.0000 C   0  0
    3.0740   -1.2440    0.0000 C   0  0  1  0  0  0
    3.6060   -0.6130    0.0000 C   0  0
    4.4180   -0.7580    0.0000 C   0  0  2  0  0  0
    4.6980   -1.5340    0.0000 C   0  0  1  0  0  0
    5.5100   -1.6790    0.0000 C   0  0  2  0  0  0
    6.1610   -1.1730    0.0000 C   0  0
    6.8440   -1.6360    0.0000 C   0  0
    6.6150   -2.4280    0.0000 C   0  0  2  0  0  0
    7.1210   -3.0800    0.0000 C   0  0  1  0  0  0
    7.9390   -2.9670    0.0000 C   0  0
    8.4450   -3.6180    0.0000 C   0  0
    9.2620   -3.5060    0.0000 C   0  0
    6.8100   -3.8440    0.0000 C   0  0
    5.7900   -2.4550    0.0000 C   0  0  2  0  0  0
    6.1500   -3.1980    0.0000 C   0  0
    5.2590   -3.0860    0.0000 C   0  0
    4.4460   -2.9410    0.0000 C   0  0
    4.1660   -2.1650    0.0000 C   0  0  2  0  0  0
    3.3540   -2.0200    0.0000 C   0  0  1  0  0  0
    3.6340   -2.7960    0.0000 C   0  0
    9.5730   -2.7410    0.0000 O   0  0
    9.7680   -4.1570    0.0000 O   0  0
    4.9500   -0.1280    0.0000 O   0  0
    0.9180   -1.5840    0.0000 O   0  0
    1.4780   -3.1360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
  2 29  1  6
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
2b,3a,7a-Trihydroxy-5b-cholanoic acid
LMST04010059

> <Source_Id>
HMDB00404
LMST04010059

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2b,3a,7a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12042

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    2.6240   -0.0550    0.0000 O   0  0
    3.3380    2.0070    0.0000 O   0  0
    4.0530    0.7700    0.0000 O   0  0
    1.9100    1.1820    0.0000 C   0  0
    2.6240    0.7700    0.0000 C   0  0  1  0  0  0
    1.9100    2.0070    0.0000 C   0  0
    1.1950    0.7700    0.0000 C   0  0
    3.3380    1.1820    0.0000 C   0  0
  5  1  1  1
  2  8  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
M  END
> <Synonyms>
2-Hydroxy-3-methylbutyric acid

> <Source_Id>
HMDB00407

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxy-3-methylbutyric acid

> <Canonical_Smiles>
CC(C)[C@H](O)C(=O)O

> <MMDid>
12043

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.5500   -0.6950    0.0000 C   0  0
    0.1650   -0.2830    0.0000 C   0  0
    0.8790   -0.6950    0.0000 C   0  0
    1.5940   -0.2830    0.0000 C   0  0
    2.3080   -0.6950    0.0000 C   0  0
   -1.2640   -0.2830    0.0000 O   0  0
   -0.5500   -1.5200    0.0000 O   0  0
    0.8790   -1.5200    0.0000 O   0  0
    0.1650    0.5420    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  3  8  2  0
  4  5  1  0
M  END
> <Synonyms>
2-Methyl-3-ketovaleric acid

> <Source_Id>
HMDB00408

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methyl-3-ketovaleric acid

> <Canonical_Smiles>
CCC(=O)C(C)C(=O)O

> <MMDid>
12044

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    1.2380   -0.9210    0.0000 C   0  0
    1.9520   -1.3330    0.0000 C   0  0
    2.6660   -0.9210    0.0000 C   0  0
    3.3810   -1.3330    0.0000 C   0  0
    4.0950   -0.9210    0.0000 C   0  0  1  0  0  0
    4.0950   -0.0960    0.0000 C   0  0
    0.5230   -1.3330    0.0000 O   0  0
    1.2380   -0.0960    0.0000 O   0  0
    4.8100   -1.3330    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  1
M  END
> <Synonyms>
(5R)-5-Hydroxyhexanoic acid

> <Source_Id>
HMDB00409

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(5R)-5-Hydroxyhexanoic acid

> <Canonical_Smiles>
C[C@@H](O)CCCC(=O)O

> <MMDid>
12045

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.5600    0.5770    0.0000 C   0  0
    0.1550    0.1650    0.0000 C   0  0  1  0  0  0
    0.8690    0.5770    0.0000 C   0  0  1  0  0  0
    0.8690    1.4020    0.0000 C   0  0
   -1.2740    0.1650    0.0000 O   0  0
   -0.5600    1.4020    0.0000 O   0  0
    0.1550   -0.6600    0.0000 C   0  0
    1.5840    0.1650    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3  8  1  1
M  END
> <Synonyms>
3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid

> <Source_Id>
HMDB00410

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)C(=O)O

> <MMDid>
12046

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9080   -1.7280    0.0000 C   0  0  2  0  0  0
    2.1890   -2.5040    0.0000 C   0  0
    3.0010   -2.6490    0.0000 C   0  0
    2.4400   -1.0970    0.0000 C   0  0
    3.2520   -1.2420    0.0000 C   0  0  1  0  0  0
    3.7840   -0.6120    0.0000 C   0  0
    4.5960   -0.7570    0.0000 C   0  0
    4.8760   -1.5330    0.0000 C   0  0  1  0  0  0
    5.6890   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3400   -1.1720    0.0000 C   0  0
    7.0230   -1.6350    0.0000 C   0  0
    6.7930   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3000   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1170   -2.9660    0.0000 C   0  0
    8.6230   -3.6170    0.0000 C   0  0
    9.4410   -3.5040    0.0000 C   0  0
    6.9890   -3.8430    0.0000 C   0  0
    5.9690   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3290   -3.1960    0.0000 C   0  0
    5.4370   -3.0850    0.0000 C   0  0  1  0  0  0
    4.6250   -2.9390    0.0000 C   0  0
    4.3450   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5320   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8130   -2.7940    0.0000 C   0  0
    9.7520   -2.7400    0.0000 O   0  0
    9.9470   -4.1550    0.0000 O   0  0
    5.7170   -3.8600    0.0000 O   0  0
    1.0960   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,12b-Dihydroxy-5b-cholanoic acid
LMST04010041

> <Source_Id>
HMDB00411
LMST04010041

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,12b-Dihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12047

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   11.4530   -7.1110    0.0000 C   0  0
    8.9370   -7.5130    0.0000 C   0  0
   11.4820   -4.9290    0.0000 C   0  0
   10.6700   -5.0740    0.0000 C   0  0
    8.9260   -5.4890    0.0000 C   0  0
    8.2430   -5.9520    0.0000 C   0  0
   13.0770   -6.8210    0.0000 C   0  0
   10.6410   -7.2560    0.0000 C   0  0
   12.2650   -6.9660    0.0000 C   0  0
    9.8290   -7.4020    0.0000 C   0  0
   12.8260   -5.4140    0.0000 C   0  0
   12.0140   -5.5590    0.0000 C   0  0
   13.3580   -6.0450    0.0000 C   0  0  1  0  0  0
   10.3890   -5.8500    0.0000 C   0  0
    9.5770   -5.9950    0.0000 C   0  0
   10.9210   -6.4800    0.0000 C   0  0
    8.4720   -6.7440    0.0000 C   0  0  2  0  0  0
   11.7330   -6.3350    0.0000 C   0  0  2  0  0  0
    9.2970   -6.7710    0.0000 C   0  0  2  0  0  0
   14.1700   -5.9000    0.0000 O   0  0
    7.9660   -7.3950    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
  3 12  1  0
  4 14  1  0
  5  6  1  0
  5 15  1  0
  6 17  1  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
  8 16  1  0
 18  9  1  6
 19 10  1  6
 11 12  1  0
 11 13  1  0
 12 18  1  0
 13 20  1  1
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  6
M  END
> <Synonyms>
3b,17a-Dihydroxy-5a-androstane

> <Source_Id>
HMDB00412

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b,17a-Dihydroxy-5a-androstane

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@H]2O

> <MMDid>
12048

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    2.2080   -2.6750    0.0000 C   0  0
    2.9230   -2.2630    0.0000 C   0  0
    3.6370   -2.6750    0.0000 C   0  0
    4.3520   -2.2630    0.0000 C   0  0
    5.0660   -2.6750    0.0000 C   0  0
    5.7810   -2.2630    0.0000 C   0  0
    6.4950   -2.6750    0.0000 C   0  0
    7.2100   -2.2630    0.0000 C   0  0
    7.9240   -2.6750    0.0000 C   0  0
    8.6390   -2.2630    0.0000 C   0  0
    9.3530   -2.6750    0.0000 C   0  0
   10.0680   -2.2630    0.0000 C   0  0
    1.4940   -2.2630    0.0000 O   0  0
    2.2080   -3.5000    0.0000 O   0  0
   10.0680   -1.4380    0.0000 O   0  0
   10.7820   -2.6750    0.0000 O   0  0
    3.6370   -3.5000    0.0000 O   0  0
  1  2  1  0
  1 13  2  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3 17  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 15  2  0
 12 16  1  0
M  END
> <Synonyms>
3-Hydroxydodecanedioic acid

> <Source_Id>
HMDB00413

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxydodecanedioic acid

> <Canonical_Smiles>
OC(CCCCCCCCC(=O)O)CC(=O)O

> <MMDid>
12049

> <Molecular_Formula>
C12H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.146725

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.8160   -1.7290    0.0000 C   0  0  2  0  0  0
    2.0970   -2.5050    0.0000 C   0  0
    2.9090   -2.6500    0.0000 C   0  0  2  0  0  0
    2.3480   -1.0980    0.0000 C   0  0
    3.1600   -1.2440    0.0000 C   0  0  1  0  0  0
    3.6920   -0.6130    0.0000 C   0  0
    4.5040   -0.7580    0.0000 C   0  0  2  0  0  0
    4.7850   -1.5340    0.0000 C   0  0  1  0  0  0
    5.5970   -1.6790    0.0000 C   0  0  2  0  0  0
    6.2480   -1.1730    0.0000 C   0  0
    6.9310   -1.6360    0.0000 C   0  0
    6.7020   -2.4280    0.0000 C   0  0  2  0  0  0
    7.2080   -3.0800    0.0000 C   0  0  1  0  0  0
    8.0250   -2.9670    0.0000 C   0  0
    8.5320   -3.6180    0.0000 C   0  0
    9.3490   -3.5060    0.0000 C   0  0
    6.8970   -3.8440    0.0000 C   0  0
    5.8770   -2.4550    0.0000 C   0  0  2  0  0  0
    6.2370   -3.1980    0.0000 C   0  0
    5.3450   -3.0860    0.0000 C   0  0
    4.5330   -2.9410    0.0000 C   0  0
    4.2530   -2.1650    0.0000 C   0  0  2  0  0  0
    3.4410   -2.0200    0.0000 C   0  0  1  0  0  0
    3.7210   -2.7960    0.0000 C   0  0
    9.6600   -2.7410    0.0000 O   0  0
    9.8550   -4.1570    0.0000 O   0  0
    5.0360   -0.1280    0.0000 O   0  0
    1.0040   -1.5840    0.0000 O   0  0
    3.1890   -3.4260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  3 29  1  6
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
1b,3a,7a-Trihydroxy-5b-cholanoic acid
LMST04010058

> <Source_Id>
HMDB00414
LMST04010058

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1b,3a,7a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12050

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9030   -1.5230    0.0000 C   0  0  2  0  0  0
    2.1830   -2.2990    0.0000 C   0  0
    2.9950   -2.4440    0.0000 C   0  0
    2.4350   -0.8920    0.0000 C   0  0
    3.2470   -1.0380    0.0000 C   0  0  1  0  0  0
    3.7790   -0.4070    0.0000 C   0  0  1  0  0  0
    4.5910   -0.5520    0.0000 C   0  0  1  0  0  0
    4.8710   -1.3280    0.0000 C   0  0  1  0  0  0
    5.6830   -1.4730    0.0000 C   0  0  2  0  0  0
    6.3350   -0.9670    0.0000 C   0  0
    7.0180   -1.4300    0.0000 C   0  0
    6.7880   -2.2220    0.0000 C   0  0  2  0  0  0
    7.2940   -2.8740    0.0000 C   0  0  1  0  0  0
    8.1120   -2.7610    0.0000 C   0  0
    8.6180   -3.4120    0.0000 C   0  0
    9.4350   -3.2990    0.0000 C   0  0
    6.9840   -3.6380    0.0000 C   0  0
    5.9640   -2.2490    0.0000 C   0  0  2  0  0  0
    6.3240   -2.9910    0.0000 C   0  0
    5.4320   -2.8800    0.0000 C   0  0
    4.6200   -2.7340    0.0000 C   0  0
    4.3390   -1.9590    0.0000 C   0  0  2  0  0  0
    3.5270   -1.8130    0.0000 C   0  0  1  0  0  0
    3.8080   -2.5890    0.0000 C   0  0
    9.7460   -2.5350    0.0000 O   0  0
    9.9420   -3.9500    0.0000 O   0  0
    5.1230    0.0790    0.0000 O   0  0
    3.4980    0.3690    0.0000 O   0  0
    1.0910   -1.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 28  1  6
  8  7  1  1
  7 27  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,6b,7b-Trihydroxy-5b-cholanoic acid
LMST04010067

> <Source_Id>
HMDB00415
LMST04010067

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,6b,7b-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12051

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    2.0310   -1.7680    0.0000 C   0  0
    1.2190   -1.6220    0.0000 C   0  0
    0.9390   -0.8460    0.0000 C   0  0
    1.4710   -0.2160    0.0000 C   0  0
    2.2830   -0.3610    0.0000 C   0  0
    2.8150    0.2700    0.0000 C   0  0
    3.6270    0.1240    0.0000 C   0  0
    3.9070   -0.6510    0.0000 C   0  0  1  0  0  0
    4.7190   -0.7970    0.0000 C   0  0  2  0  0  0
    5.3710   -0.2900    0.0000 C   0  0
    6.0540   -0.7530    0.0000 C   0  0
    5.8240   -1.5460    0.0000 C   0  0  2  0  0  0
    6.6360   -1.6910    0.0000 C   0  0
    6.9170   -2.4670    0.0000 O   0  0
    7.1680   -1.0600    0.0000 C   0  0
    5.0000   -1.5720    0.0000 C   0  0  2  0  0  0
    5.3600   -2.3150    0.0000 C   0  0
    4.4680   -2.2030    0.0000 C   0  0
    3.6560   -2.0580    0.0000 C   0  0
    3.3760   -1.2820    0.0000 C   0  0  2  0  0  0
    2.5630   -1.1370    0.0000 C   0  0  1  0  0  0
    2.8440   -1.9130    0.0000 C   0  0
    5.7650   -2.3690    0.0000 O   0  0
   -0.4050   -1.3320    0.0000 S   0  0
   -1.0360   -0.8000    0.0000 O   0  0
   -0.9370   -1.9630    0.0000 O   0  0
    0.1270   -0.7010    0.0000 O   0  0
    0.2260   -1.8640    0.0000 O   0  0
  1  2  1  0
 21  1  1  1
  2  3  1  0
  3  4  1  0
  3 27  1  0
  4  5  1  0
  5  6  2  0
  5 21  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 20  1  0
  9 10  1  6
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 16  1  0
 12 23  1  1
 13 14  2  0
 13 15  1  0
 16 17  1  6
 16 18  1  1
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  6
 24 25  2  0
 24 26  2  0
 24 27  1  0
 24 28  1  0
M  END
> <Synonyms>
17-Hydroxypregnenolone sulfate

> <Source_Id>
HMDB00416

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
17-Hydroxypregnenolone sulfate

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12052

> <Molecular_Formula>
C21H32O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.191961

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   20.9560   -1.2620    0.0000 O   0  0
   21.6700   -2.5000    0.0000 O   0  0
   16.6690   -2.0870    0.0000 C   0  0  2  0  0  0
   13.8110   -2.0870    0.0000 C   0  0  1  0  0  0
   15.9540   -2.5000    0.0000 C   0  0
   14.5260   -2.5000    0.0000 C   0  0
   15.2400   -2.0870    0.0000 C   0  0
   17.3830   -2.5000    0.0000 C   0  0
   13.0970   -2.5000    0.0000 C   0  0
   18.0980   -2.0870    0.0000 C   0  0
   12.3820   -2.0870    0.0000 C   0  0
   18.8120   -2.5000    0.0000 C   0  0
   16.6690   -1.2620    0.0000 C   0  0
   19.5270   -2.0870    0.0000 C   0  0  2  0  0  0
   11.6680   -2.5000    0.0000 C   0  0
   13.8110   -1.2620    0.0000 C   0  0
   10.9530   -2.0870    0.0000 C   0  0
   20.2410   -2.5000    0.0000 C   0  0
   19.5270   -1.2620    0.0000 C   0  0
   10.2390   -2.5000    0.0000 C   0  0
   10.9530   -1.2620    0.0000 C   0  0
   20.9560   -2.0870    0.0000 C   0  0
  1 22  1  0
  2 22  2  0
  3  5  1  0
  3  8  1  0
  3 13  1  1
  4  6  1  0
  4  9  1  0
  4 16  1  1
  5  7  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 15  1  0
 12 14  1  0
 14 18  1  0
 14 19  1  1
 15 17  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Synonyms>
3D,7D,11D-Phytanic acid

> <Source_Id>
HMDB00417

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3D,7D,11D-Phytanic acid

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)O

> <MMDid>
12053

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    1.3610   -1.0830    0.0000 C   0  0
    0.5490   -0.9380    0.0000 O   0  0
    1.6410   -1.8590    0.0000 C   0  0
    2.4530   -2.0040    0.0000 C   0  0
    1.8930   -0.4520    0.0000 C   0  0
    2.7050   -0.5970    0.0000 C   0  0
    3.2370    0.0330    0.0000 C   0  0
    4.0490   -0.1120    0.0000 C   0  0
    4.3290   -0.8880    0.0000 C   0  0  1  0  0  0
    5.1410   -1.0330    0.0000 C   0  0  2  0  0  0
    5.7930   -0.5270    0.0000 C   0  0
    6.4750   -0.9900    0.0000 C   0  0
    6.2460   -1.7820    0.0000 C   0  0  2  0  0  0
    7.0580   -1.9270    0.0000 C   0  0
    7.3380   -2.7030    0.0000 O   0  0
    7.5900   -1.2970    0.0000 C   0  0
    8.4020   -1.4420    0.0000 O   0  0
    6.1870   -2.6050    0.0000 O   0  0
    5.4220   -1.8090    0.0000 C   0  0  2  0  0  0
    5.7810   -2.5510    0.0000 C   0  0
    4.8900   -2.4400    0.0000 C   0  0
    4.0780   -2.2940    0.0000 C   0  0  2  0  0  0
    3.5460   -2.9250    0.0000 O   0  0
    3.7970   -1.5180    0.0000 C   0  0  2  0  0  0
    2.9850   -1.3730    0.0000 C   0  0  1  0  0  0
    3.2660   -2.1490    0.0000 C   0  0
    5.3180   -3.2340    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  3  4  1  0
 25  4  1  1
  5  6  2  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 24  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 18  1  6
 13 19  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 19 20  1  6
 19 21  1  1
 20 27  1  0
 21 22  1  0
 22 23  1  6
 24 22  1  6
 24 25  1  0
 25 26  1  6
M  END
> <Synonyms>
18-Hydroxycortisol

> <Source_Id>
HMDB00418

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
18-Hydroxycortisol

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@@](O)(C(=O)CO)[C@@]4(CO)C[C@H](O)[C@H]23

> <MMDid>
12054

> <Molecular_Formula>
C21H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.20424

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  1  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  1  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  2  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  2  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,7a,12a-Trihydroxy-5b-cholanoic acid
LMST04010086

> <Source_Id>
HMDB00419
LMST04010086

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,7a,12a-Trihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12055

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.5500   -0.6950    0.0000 C   0  0
    0.1650   -0.2820    0.0000 C   0  0
    0.8790   -0.6950    0.0000 C   0  0
    1.5940   -0.2820    0.0000 C   0  0
    2.3080   -0.6950    0.0000 C   0  0
   -1.2640   -0.2820    0.0000 O   0  0
   -0.5500   -1.5200    0.0000 O   0  0
    0.8790   -1.5200    0.0000 O   0  0
    0.1650    0.5430    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
M  END
> <Synonyms>
2,3-Dihydroxyvaleric acid

> <Source_Id>
HMDB00421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,3-Dihydroxyvaleric acid

> <Canonical_Smiles>
CCC(O)C(O)C(=O)O

> <MMDid>
12056

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    1.4050   -1.7510    0.0000 C   0  0
    2.1200   -1.3390    0.0000 C   0  0
    2.8340   -1.7510    0.0000 C   0  0
    3.5490   -1.3390    0.0000 C   0  0
    4.2630   -1.7510    0.0000 C   0  0
    4.9780   -1.3390    0.0000 C   0  0
    5.6920   -1.7510    0.0000 C   0  0
    6.4070   -1.3390    0.0000 C   0  0
    7.1210   -1.7510    0.0000 C   0  0
    7.8360   -1.3390    0.0000 C   0  0
    0.6910   -1.3390    0.0000 O   0  0
    1.4050   -2.5760    0.0000 O   0  0
    7.8360   -0.5140    0.0000 O   0  0
    8.5500   -1.7510    0.0000 O   0  0
    2.1200   -0.5140    0.0000 O   0  0
  1  2  1  0
  1 11  2  0
  1 12  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 13  2  0
 10 14  1  0
M  END
> <Synonyms>
2-Hydroxydecanedioic acid

> <Source_Id>
HMDB00424

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxydecanedioic acid

> <Canonical_Smiles>
OC(CCCCCCCC(=O)O)C(=O)O

> <MMDid>
12057

> <Molecular_Formula>
C10H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.115425

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    2.3380   -1.7460    0.0000 C   0  0
    4.4810   -2.1590    0.0000 C   0  0  2  0  0  0
    4.4810   -2.9840    0.0000 O   0  0
    5.1950   -1.7460    0.0000 C   0  0  1  0  0  0
    5.1950   -0.9220    0.0000 O   0  0
    5.9100   -2.1590    0.0000 C   0  0  1  0  0  0
    5.9100   -2.9840    0.0000 O   0  0
    6.6240   -1.7460    0.0000 C   0  0  2  0  0  0
    6.6240   -0.9220    0.0000 O   0  0
    7.3390   -2.1590    0.0000 C   0  0  1  0  0  0
    7.3390   -2.9840    0.0000 O   0  0
    8.0530   -1.7460    0.0000 C   0  0
    8.7680   -2.1590    0.0000 O   0  0
    3.0520   -2.1590    0.0000 C   0  0
    3.0520   -2.9840    0.0000 O   0  0
    3.7660   -1.7460    0.0000 C   0  0
    1.6230   -2.1590    0.0000 O   0  0
    2.3380   -0.9220    0.0000 O   0  0
  1 14  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  1
  2  4  1  0
  2 16  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid

> <Source_Id>
HMDB00425

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O

> <MMDid>
12058

> <Molecular_Formula>
C9H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.079435

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  1  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  2  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  1  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  2  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  6
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,7b,12a-Trihydroxy-5a-Cholanoic acid
LMST04010098

> <Source_Id>
HMDB00427
LMST04010098

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,7b,12a-Trihydroxy-5a-Cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12059

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    1.2790   -0.7670    0.0000 C   0  0
    1.9930   -1.1790    0.0000 C   0  0
    2.7080   -0.7670    0.0000 C   0  0
    3.4220   -1.1790    0.0000 C   0  0
    4.1370   -0.7670    0.0000 C   0  0
    0.5640   -1.1790    0.0000 O   0  0
    1.2790    0.0580    0.0000 O   0  0
    4.1370    0.0580    0.0000 O   0  0
    4.8510   -1.1790    0.0000 O   0  0
    2.7080    0.0580    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Synonyms>
3-Hydroxyglutaric acid
3-hydroxyglutaric acid

> <Source_Id>
HMDB00428
DB04594

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
3-Hydroxyglutaric acid

> <Canonical_Smiles>
OC(CC(=O)O)CC(=O)O

> <MMDid>
12060

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
   -6.1200    3.4190    0.0000 C   0  0  2  0  0  0
   -5.8650    4.2040    0.0000 C   0  0
   -5.0580    4.3750    0.0000 C   0  0
   -5.5680    2.8060    0.0000 C   0  0
   -4.7610    2.9780    0.0000 C   0  0
   -4.2090    2.3640    0.0000 C   0  0
   -3.4020    2.5360    0.0000 C   0  0
   -2.8500    1.9230    0.0000 C   0  0
   -2.0430    2.0940    0.0000 C   0  0  2  0  0  0
   -1.6300    2.8090    0.0000 C   0  0
   -0.8230    2.6370    0.0000 C   0  0
   -0.7370    1.8170    0.0000 C   0  0  2  0  0  0
   -0.0230    1.4040    0.0000 C   0  0  1  0  0  0
    0.6920    1.8170    0.0000 C   0  0
    1.4060    1.4040    0.0000 C   0  0
    2.1210    1.8170    0.0000 C   0  0
    2.8350    1.4040    0.0000 C   0  0
    2.4230    0.6900    0.0000 C   0  0
    3.2480    2.1190    0.0000 C   0  0
   -0.0230    0.5790    0.0000 C   0  0
   -1.4910    1.4810    0.0000 C   0  0  2  0  0  0
   -0.8780    0.9290    0.0000 C   0  0
   -1.7460    0.6970    0.0000 C   0  0
   -2.5530    0.5250    0.0000 C   0  0
   -3.1050    1.1380    0.0000 C   0  0
   -4.5060    3.7620    0.0000 C   0  0
   -3.6990    3.9340    0.0000 C   0  0
   -6.9270    3.2480    0.0000 O   0  0
    2.1210    2.6420    0.0000 O   0  0
    3.5500    0.9920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
  3 26  1  0
  4  5  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 29  1  0
 17 18  1  0
 17 19  1  0
 17 30  1  0
 21 22  1  6
 21 23  1  1
 23 24  1  0
 24 25  1  0
 26 27  2  0
M  END
> <Synonyms>
24,25-Dihydroxyvitamin D

> <Source_Id>
HMDB00430

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
24,25-Dihydroxyvitamin D

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
12061

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1290   -0.7900    0.0000 C   0  0
    1.4090   -1.5660    0.0000 C   0  0
    2.2210   -1.7110    0.0000 C   0  0
    1.6600   -0.1590    0.0000 C   0  0
    2.4730   -0.3040    0.0000 C   0  0
    3.0040    0.3260    0.0000 C   0  0
    3.8160    0.1810    0.0000 C   0  0
    4.0970   -0.5950    0.0000 C   0  0  1  0  0  0
    4.9090   -0.7400    0.0000 C   0  0  2  0  0  0
    5.5600   -0.2340    0.0000 C   0  0
    6.2430   -0.6970    0.0000 C   0  0  1  0  0  0
    6.0140   -1.4890    0.0000 C   0  0  2  0  0  0
    5.1890   -1.5160    0.0000 C   0  0  2  0  0  0
    5.5490   -2.2580    0.0000 C   0  0
    4.6570   -2.1470    0.0000 C   0  0
    3.8450   -2.0010    0.0000 C   0  0
    3.5650   -1.2260    0.0000 C   0  0  2  0  0  0
    2.7530   -1.0800    0.0000 C   0  0
    0.3160   -0.6450    0.0000 O   0  0
    7.0190   -0.4160    0.0000 O   0  0
    6.5200   -2.1400    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 19  1  0
  2  3  1  0
  3 18  2  0
  4  5  2  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  6
 12 13  1  0
 12 21  1  1
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
M  END
> <Synonyms>
16,17-Epiestriol

> <Source_Id>
HMDB00431

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
16,17-Epiestriol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@H]2O

> <MMDid>
12062

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  2  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  2  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  1  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  2  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  6
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,7b,12a-Trihydroxy-5a-Cholanoic acid
LMST04010096

> <Source_Id>
HMDB00432
LMST04010096

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,7b,12a-Trihydroxy-5a-Cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12063

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   18.2470   -6.2200    0.0000 C   0  0
   18.5270   -5.4440    0.0000 C   0  0
   17.9960   -4.8140    0.0000 C   0  0
   17.1830   -4.9590    0.0000 C   0  0
   16.9030   -5.7350    0.0000 C   0  0  2  0  0  0
   17.4350   -6.3660    0.0000 C   0  0
   16.6520   -4.3280    0.0000 C   0  0
   15.8390   -4.4730    0.0000 C   0  0
   15.5590   -5.2490    0.0000 C   0  0  2  0  0  0
   16.0910   -5.8800    0.0000 C   0  0  2  0  0  0
   14.7470   -5.3940    0.0000 C   0  0  1  0  0  0
   14.4670   -6.1700    0.0000 C   0  0  2  0  0  0
   14.9980   -6.8010    0.0000 C   0  0
   15.8110   -6.6560    0.0000 C   0  0
   14.0960   -4.8880    0.0000 C   0  0
   13.4130   -5.3510    0.0000 C   0  0
   13.6420   -6.1440    0.0000 C   0  0
   13.1360   -6.7950    0.0000 C   0  0  1  0  0  0
   13.4470   -7.5590    0.0000 C   0  0
   12.9400   -8.2100    0.0000 C   0  0
   13.2510   -8.9750    0.0000 C   0  0
   14.0680   -9.0880    0.0000 O   0  0
   12.7450   -9.6260    0.0000 O   0  0
   14.1070   -6.9130    0.0000 C   0  0
   16.6230   -6.5110    0.0000 C   0  0
   17.1550   -7.1410    0.0000 O   0  0
   19.3390   -5.2990    0.0000 O   0  0
   15.3080   -3.8430    0.0000 O   0  0
   14.7180   -7.5770    0.0000 O   0  0
   12.3180   -6.6820    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 27  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 25  1  1
  6 26  1  0
  7  8  1  0
  9  8  1  6
  8 28  1  0
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 24  1  1
 13 14  1  0
 13 29  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 30  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
1,3,7,12-Tetrahydroxycholan-24-oic acid

> <Source_Id>
HMDB00433

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,3,7,12-Tetrahydroxycholan-24-oic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3C(O)CC4CC(O)CC(O)[C@]4(C)[C@H]3CC(O)[C@]12C

> <MMDid>
12064

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   -0.9700    1.7680    0.0000 C   0  0
   -0.2550    1.3550    0.0000 C   0  0
   -0.9700    2.5930    0.0000 O   0  0
   -1.6840    1.3550    0.0000 O   0  0
   -0.2550    0.5300    0.0000 C   0  0
    0.4590    0.1180    0.0000 C   0  0
    0.4590   -0.7070    0.0000 C   0  0
   -0.2550   -1.1200    0.0000 C   0  0
   -0.9700   -0.7070    0.0000 C   0  0
   -0.9700    0.1180    0.0000 C   0  0
   -0.2550   -1.9450    0.0000 O   0  0
   -0.9700   -2.3570    0.0000 C   0  0
    1.1740   -1.1200    0.0000 O   0  0
    1.1740   -1.9450    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 13  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 13 14  1  0
M  END
> <Synonyms>
Homoveratric acid

> <Source_Id>
HMDB00434

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homoveratric acid

> <Canonical_Smiles>
COc1ccc(CC(=O)O)cc1OC

> <MMDid>
12065

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.8140   -1.5240    0.0000 C   0  0  2  0  0  0
    2.0940   -2.3000    0.0000 C   0  0
    2.9060   -2.4460    0.0000 C   0  0
    2.3460   -0.8940    0.0000 C   0  0  1  0  0  0
    3.1580   -1.0390    0.0000 C   0  0  1  0  0  0
    3.6900   -0.4080    0.0000 C   0  0
    4.5020   -0.5530    0.0000 C   0  0  2  0  0  0
    4.7820   -1.3290    0.0000 C   0  0  1  0  0  0
    5.5940   -1.4740    0.0000 C   0  0  2  0  0  0
    6.2460   -0.9680    0.0000 C   0  0
    6.9280   -1.4310    0.0000 C   0  0
    6.6990   -2.2240    0.0000 C   0  0  2  0  0  0
    7.2060   -2.8750    0.0000 C   0  0  1  0  0  0
    8.0230   -2.7620    0.0000 C   0  0
    8.5290   -3.4130    0.0000 C   0  0
    9.3460   -3.3010    0.0000 C   0  0
    6.8950   -3.6390    0.0000 C   0  0
    5.8750   -2.2500    0.0000 C   0  0  2  0  0  0
    6.2340   -2.9930    0.0000 C   0  0
    5.3430   -2.8810    0.0000 C   0  0  2  0  0  0
    4.5310   -2.7360    0.0000 C   0  0
    4.2500   -1.9600    0.0000 C   0  0  2  0  0  0
    3.4380   -1.8150    0.0000 C   0  0  1  0  0  0
    3.7190   -2.5910    0.0000 C   0  0
    9.6570   -2.5360    0.0000 O   0  0
    9.8530   -3.9520    0.0000 O   0  0
    5.6230   -3.6570    0.0000 O   0  0
    5.0340    0.0770    0.0000 O   0  0
    2.0660   -0.1180    0.0000 O   0  0
    1.0020   -1.3790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  1
  2  3  1  0
 23  3  1  1
  4  5  1  0
  4 29  1  6
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid
LMST04010116

> <Source_Id>
HMDB00437
LMST04010116

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12066

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9080   -1.7280    0.0000 C   0  0  1  0  0  0
    2.1890   -2.5040    0.0000 C   0  0
    3.0010   -2.6490    0.0000 C   0  0
    2.4400   -1.0970    0.0000 C   0  0
    3.2520   -1.2420    0.0000 C   0  0  1  0  0  0
    3.7840   -0.6120    0.0000 C   0  0
    4.5960   -0.7570    0.0000 C   0  0
    4.8760   -1.5330    0.0000 C   0  0  1  0  0  0
    5.6890   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3400   -1.1720    0.0000 C   0  0
    7.0230   -1.6350    0.0000 C   0  0
    6.7930   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3000   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1170   -2.9660    0.0000 C   0  0
    8.6230   -3.6170    0.0000 C   0  0
    9.4410   -3.5040    0.0000 C   0  0
    6.9890   -3.8430    0.0000 C   0  0
    5.9690   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3290   -3.1960    0.0000 C   0  0
    5.4370   -3.0850    0.0000 C   0  0  2  0  0  0
    4.6250   -2.9390    0.0000 C   0  0
    4.3450   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5320   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8130   -2.7940    0.0000 C   0  0
    9.7520   -2.7400    0.0000 O   0  0
    9.9470   -4.1550    0.0000 O   0  0
    5.7170   -3.8600    0.0000 O   0  0
    1.0960   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,12a-Dihydroxy-5b-cholanoic acid
LMST04010042

> <Source_Id>
HMDB00438
LMST04010042

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,12a-Dihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12067

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -1.2860   -0.2190    0.0000 C   0  0
    0.1420   -0.2190    0.0000 N   0  0
   -0.5720    0.1940    0.0000 C   0  0
   -2.0010    0.1940    0.0000 O   0  0
   -1.2860   -1.0440    0.0000 O   0  0
    1.5240    1.5040    0.0000 O   0  0
    0.8570    1.0190    0.0000 C   0  0
    0.1900    1.5040    0.0000 C   0  0
    0.4440    2.2880    0.0000 C   0  0
    1.2700    2.2880    0.0000 C   0  0
    0.8570    0.1940    0.0000 C   0  0
    1.5710   -0.2190    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2 11  1  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
M  END
> <Synonyms>
2-Furoylglycine

> <Source_Id>
HMDB00439

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Furoylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)c1occc1

> <MMDid>
12068

> <Molecular_Formula>
C7H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.037509

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
    5.1500    1.8010    0.0000 C   0  0
    4.4360    1.3880    0.0000 C   0  0
    3.7210    1.8010    0.0000 C   0  0
    3.0070    1.3880    0.0000 O   0  0
    4.4360    0.5630    0.0000 O   0  0
    5.8640    1.3880    0.0000 O   0  0
    2.2920    1.8010    0.0000 C   0  0
    2.2920    2.6260    0.0000 O   0  0
    1.5780    1.3880    0.0000 C   0  0
    0.8630    1.8010    0.0000 C   0  0
    0.1490    1.3880    0.0000 C   0  0
   -0.5660    1.8010    0.0000 C   0  0
   -1.2800    1.3880    0.0000 C   0  0
   -1.9950    1.8010    0.0000 C   0  0
   -4.1380    1.3880    0.0000 C   0  0
   -4.1380    0.5630    0.0000 C   0  0
   -4.8530    0.1510    0.0000 C   0  0
   -4.8530   -0.6740    0.0000 C   0  0
   -5.5670   -1.0870    0.0000 C   0  0
   -5.5670   -1.9120    0.0000 C   0  0
   -6.2820   -2.3240    0.0000 C   0  0
   -6.2820   -3.1490    0.0000 C   0  0
   -6.9960   -3.5620    0.0000 C   0  0
    6.5790    1.8010    0.0000 P   0  0
    6.9920    1.0860    0.0000 O   0  0
    7.2930    2.2130    0.0000 O   0  0
    6.1660    2.5150    0.0000 O   0  0
   -2.7090    1.3880    0.0000 C   0  0
   -3.4240    1.8010    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  4  7  1  0
  6 24  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 28  1  0
 15 16  1  0
 15 29  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
M  END
> <Synonyms>
1-Oleoyl-lysophosphatidic acid
LMGP10050011

> <Source_Id>
HMDB00443
LMGP10050011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-Oleoyl-lysophosphatidic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)O

> <MMDid>
12069

> <Molecular_Formula>
C21H41O7P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.258992

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.1340   -0.9750    0.0000 O   0  0
   -0.1210   -0.1900    0.0000 C   0  0
    0.5470    0.2940    0.0000 C   0  0
    1.2140   -0.1900    0.0000 C   0  0
    0.9590   -0.9750    0.0000 C   0  0
    0.5470    1.1200    0.0000 C   0  0
    1.2610    1.5320    0.0000 O   0  0
   -0.1680    1.5320    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  3  2  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  6  7  2  0
  6  8  1  0
M  END
> <Synonyms>
3-Furoic acid

> <Source_Id>
HMDB00444

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Furoic acid

> <Canonical_Smiles>
OC(=O)c1cocc1

> <MMDid>
12070

> <Molecular_Formula>
C5H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.016045

$$$$

  SciTegic01210910592D

 47 49  0  0  1  0            999 V2000
   10.8880  -14.9580    0.0000 C   0  0  2  0  0  0
   11.6020  -15.3710    0.0000 C   0  0  1  0  0  0
   12.3160  -14.9580    0.0000 C   0  0  1  0  0  0
   12.3160  -14.1330    0.0000 O   0  0
   11.6020  -13.7210    0.0000 C   0  0  2  0  0  0
   10.8880  -14.1330    0.0000 C   0  0  1  0  0  0
   10.1730  -13.7210    0.0000 O   0  0
   11.6020  -12.8960    0.0000 O   0  0
   12.3160  -12.4830    0.0000 C   0  0  2  0  0  0
   11.6020  -16.1960    0.0000 O   0  0
   10.1730  -15.3710    0.0000 O   0  0
   12.6520  -15.7120    0.0000 C   0  0
   13.0310  -12.8960    0.0000 C   0  0  2  0  0  0
   13.7450  -12.4830    0.0000 C   0  0  2  0  0  0
   13.7450  -11.6580    0.0000 C   0  0  2  0  0  0
   13.0310  -11.2460    0.0000 O   0  0
   12.3160  -11.6580    0.0000 C   0  0  1  0  0  0
   11.6020  -11.2460    0.0000 O   0  0
   11.6020  -10.4210    0.0000 C   0  0  1  0  0  0
   10.8880  -10.0080    0.0000 C   0  0  1  0  0  0
   12.3160  -10.0080    0.0000 C   0  0  1  0  0  0
   10.1730  -10.4210    0.0000 C   0  0  2  0  0  0
   10.8880   -9.1830    0.0000 O   0  0
    9.4590  -10.0080    0.0000 C   0  0
   10.1730  -11.2460    0.0000 O   0  0
   13.0310  -10.4210    0.0000 C   0  0
   12.3160   -9.1830    0.0000 O   0  0
   13.7450  -10.0080    0.0000 O   0  0
   14.4600  -11.2460    0.0000 C   0  0
   15.1740  -11.6580    0.0000 O   0  0
   14.4600  -12.8960    0.0000 O   0  0
   13.0310  -13.7210    0.0000 O   0  0
   13.7450  -14.1330    0.0000 C   0  0  1  0  0  0
   14.4600  -13.7210    0.0000 O   0  0
   15.1740  -14.1330    0.0000 C   0  0  1  0  0  0
   15.1740  -14.9580    0.0000 C   0  0  1  0  0  0
   14.4600  -15.3710    0.0000 C   0  0  1  0  0  0
   13.7450  -14.9580    0.0000 C   0  0  1  0  0  0
   15.8890  -13.7210    0.0000 C   0  0
   16.6030  -14.1330    0.0000 O   0  0
   15.8890  -15.3710    0.0000 O   0  0
   14.4600  -16.1960    0.0000 O   0  0
   13.0310  -15.3710    0.0000 N   0  0
    8.7440  -10.4210    0.0000 O   0  0
   13.0310  -16.1960    0.0000 C   0  0
   12.3160  -16.6080    0.0000 O   0  0
   13.7450  -16.6080    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 11  1  1
  2  3  1  0
  2 10  1  1
  3  4  1  0
  3 12  1  1
  4  5  1  0
  5  6  1  0
  5  8  1  6
  6  7  1  6
  9  8  1  1
  9 13  1  0
  9 17  1  0
 13 14  1  0
 13 32  1  6
 14 15  1  0
 14 31  1  6
 15 16  1  0
 15 29  1  6
 16 17  1  0
 17 18  1  6
 19 18  1  1
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  1
 21 26  1  0
 21 27  1  6
 22 24  1  0
 22 25  1  1
 24 44  2  0
 26 28  1  0
 29 30  1  0
 33 32  1  1
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 35 39  1  6
 36 37  1  0
 36 41  1  6
 37 38  1  0
 37 42  1  6
 38 43  1  1
 39 40  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
M  END
> <Synonyms>
A-Tetrasaccharide

> <Source_Id>
HMDB00445

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A-Tetrasaccharide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12071

> <Molecular_Formula>
C26H45NO20

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.253499

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    7.3720    0.4160    0.0000 O   0  0
    8.8010    0.4160    0.0000 O   0  0
    9.5150    0.0040    0.0000 O   0  0
    8.8010   -1.2340    0.0000 N   0  0
    4.5140   -1.2340    0.0000 N   0  0
    7.3720   -1.2340    0.0000 C   0  0
    6.6570   -0.8210    0.0000 C   0  0
    8.0860   -0.8210    0.0000 C   0  0
    5.9430   -1.2340    0.0000 C   0  0
    5.2280   -0.8210    0.0000 C   0  0
    8.0860    0.0040    0.0000 C   0  0
    9.5150   -0.8210    0.0000 C   0  0
   10.2300   -1.2340    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3 12  2  0
  4  8  1  0
  4 12  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
 12 13  1  0
M  END
> <Synonyms>
N-a-Acetyllysine
N2-acetyl-L-Lysine

> <Source_Id>
HMDB00446
N-ACETYL-L-LYSINE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-a-Acetyllysine

> <Canonical_Smiles>
CC(=O)NC(CCCCN)C(=O)O

> <MMDid>
12072

> <Molecular_Formula>
C8H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.116093

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    1.2390   -0.9040    0.0000 C   0  0  2  0  0  0
    1.5190   -1.6800    0.0000 C   0  0
    2.3310   -1.8250    0.0000 C   0  0
    1.7710   -0.2730    0.0000 C   0  0
    2.5830   -0.4180    0.0000 C   0  0  2  0  0  0
    3.1140    0.2130    0.0000 C   0  0
    3.9270    0.0670    0.0000 C   0  0
    4.2070   -0.7080    0.0000 C   0  0  1  0  0  0
    5.0190   -0.8540    0.0000 C   0  0  2  0  0  0
    5.6700   -0.3470    0.0000 C   0  0
    6.3530   -0.8100    0.0000 C   0  0
    6.1240   -1.6030    0.0000 C   0  0  2  0  0  0
    6.6300   -2.2540    0.0000 C   0  0
    7.4480   -2.1410    0.0000 C   0  0
    5.2990   -1.6300    0.0000 C   0  0  2  0  0  0
    5.6590   -2.3720    0.0000 C   0  0
    4.7680   -2.2600    0.0000 C   0  0
    3.9550   -2.1150    0.0000 C   0  0  1  0  0  0
    3.6750   -1.3390    0.0000 C   0  0  2  0  0  0
    2.8630   -1.1940    0.0000 C   0  0  1  0  0  0
    3.1430   -1.9700    0.0000 C   0  0
    6.3190   -3.0180    0.0000 O   0  0
    7.9540   -2.7930    0.0000 O   0  0
    3.4240   -2.7460    0.0000 O   0  0
    0.4270   -0.7580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 25  1  1
  2  3  1  0
 20  3  1  1
  4  5  1  0
  5  6  1  6
  5 20  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 19  1  0
  9 10  1  6
  9 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 15  1  0
 13 14  1  0
 13 22  2  0
 14 23  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 18 24  1  6
 19 20  1  0
 20 21  1  6
M  END
> <Synonyms>
5a-Tetrahydrocorticosterone

> <Source_Id>
HMDB00449

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Tetrahydrocorticosterone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
12073

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -0.9090    2.5880    0.0000 C   0  0
   -0.1950    2.1750    0.0000 C   0  0
   -0.9090    3.4120    0.0000 O   0  0
   -1.6240    2.1750    0.0000 O   0  0
   -0.1950    1.3500    0.0000 C   0  0
    0.5200    0.9380    0.0000 C   0  0
    0.5200    0.1120    0.0000 C   0  0
   -0.1950   -0.3000    0.0000 C   0  0
   -0.9090    0.1120    0.0000 C   0  0
   -0.9090    0.9380    0.0000 C   0  0
   -0.1950   -1.1250    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
M  END
> <Synonyms>
cis-4-Hydroxycyclohexylacetic acid

> <Source_Id>
HMDB00451

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-4-Hydroxycyclohexylacetic acid

> <Canonical_Smiles>
OC1CCC(CC(=O)O)CC1

> <MMDid>
12074

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
   -0.1790    1.1340    0.0000 C   0  0
    0.5360    0.7220    0.0000 C   0  0
    0.5360   -0.1030    0.0000 C   0  0
   -0.1790   -0.5160    0.0000 C   0  0
   -0.8930   -0.1030    0.0000 C   0  0
   -1.6080   -0.5160    0.0000 C   0  0
   -0.1790    1.9590    0.0000 O   0  0
   -0.8930    0.7220    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
M  END
> <Synonyms>
Delta-Hexanolactone

> <Source_Id>
HMDB00453

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Delta-Hexanolactone

> <Canonical_Smiles>
CC1CCCC(=O)O1

> <MMDid>
12075

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    0.9330   -1.4250    0.0000 C   0  0
    1.6480   -0.1880    0.0000 N   0  0
    1.6480   -1.0130    0.0000 C   0  0  1  0  0  0
    2.3620   -1.4250    0.0000 C   0  0
    3.0770   -1.0130    0.0000 C   0  0
    3.7910   -1.4250    0.0000 S   0  0
    0.2190   -1.0130    0.0000 O   0  0
    0.9330   -2.2500    0.0000 O   0  0
    4.5060   -1.0130    0.0000 C   0  0
    5.2200   -1.4250    0.0000 C   0  0
    5.9350   -1.0130    0.0000 C   0  0
    5.9350   -0.1880    0.0000 O   0  0
    6.6490   -1.4250    0.0000 O   0  0
    5.2200   -2.2500    0.0000 N   0  0
  1  3  1  0
  1  7  2  0
  1  8  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
Allocystathionine

> <Source_Id>
HMDB00455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Allocystathionine

> <Canonical_Smiles>
N[C@@H](CCSCC(N)C(=O)O)C(=O)O

> <MMDid>
12076

> <Molecular_Formula>
C7H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.067429

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1180   -0.5920    0.0000 C   0  0  2  0  0  0
    1.3990   -1.3680    0.0000 C   0  0
    2.2110   -1.5130    0.0000 C   0  0
    1.6500    0.0380    0.0000 C   0  0
    2.4620   -0.1070    0.0000 C   0  0  2  0  0  0
    2.9940    0.5240    0.0000 C   0  0
    3.8060    0.3790    0.0000 C   0  0
    4.0870   -0.3970    0.0000 C   0  0  1  0  0  0
    4.8990   -0.5420    0.0000 C   0  0  2  0  0  0
    5.5500   -0.0360    0.0000 C   0  0
    6.2330   -0.4990    0.0000 C   0  0
    6.0040   -1.2920    0.0000 C   0  0  2  0  0  0
    5.1790   -1.3180    0.0000 C   0  0  2  0  0  0
    5.5390   -2.0610    0.0000 C   0  0
    4.6470   -1.9490    0.0000 C   0  0
    3.8350   -1.8040    0.0000 C   0  0
    3.5550   -1.0280    0.0000 C   0  0  2  0  0  0
    2.7430   -0.8830    0.0000 C   0  0  1  0  0  0
    3.0230   -1.6590    0.0000 C   0  0
    0.3060   -0.4470    0.0000 O   0  0
    6.5100   -1.9430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 20  1  1
  2  3  1  0
 18  3  1  1
  4  5  1  0
  5  6  1  6
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  1
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
5a-Androstane-3a,17a-diol

> <Source_Id>
HMDB00458

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Androstane-3a,17a-diol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O

> <MMDid>
12077

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   -0.2970   -1.4160    0.0000 C   0  0
    1.1320   -1.4160    0.0000 N   0  0
    0.4180   -1.0030    0.0000 C   0  0
   -1.0110   -1.0030    0.0000 O   0  0
   -0.2970   -2.2410    0.0000 O   0  0
    1.8460   -1.0030    0.0000 C   0  0
    1.8460   -0.1780    0.0000 O   0  0
    2.5610   -1.4160    0.0000 C   0  0
    2.5610   -2.2410    0.0000 C   0  0
    1.8460   -2.6530    0.0000 C   0  0
    3.2750   -2.6530    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
3-Methylcrotonylglycine

> <Source_Id>
HMDB00459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylcrotonylglycine

> <Canonical_Smiles>
CC(=CC(=O)NCC(=O)O)C

> <MMDid>
12078

> <Molecular_Formula>
C7H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.073894

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   14.8540   -9.3130    0.0000 C   0  0
   12.3380   -9.7150    0.0000 C   0  0
   14.8820   -7.1300    0.0000 C   0  0
   14.0700   -7.2750    0.0000 C   0  0  1  0  0  0
   16.4780   -9.0220    0.0000 C   0  0
   14.0420   -9.4580    0.0000 C   0  0
   15.6660   -9.1680    0.0000 C   0  0
   13.2300   -9.6030    0.0000 C   0  0
   16.2270   -7.6160    0.0000 C   0  0
   12.3270   -7.6900    0.0000 C   0  0
   11.3670   -9.5970    0.0000 C   0  0  1  0  0  0
   15.4140   -7.7610    0.0000 C   0  0  1  0  0  0
   16.7580   -8.2460    0.0000 C   0  0
   13.7900   -8.0510    0.0000 C   0  0  2  0  0  0
   14.3220   -8.6820    0.0000 C   0  0  1  0  0  0
   12.9780   -8.1970    0.0000 C   0  0  1  0  0  0
   11.6440   -8.1530    0.0000 C   0  0
   11.8730   -8.9460    0.0000 C   0  0
   15.1340   -8.5370    0.0000 C   0  0  2  0  0  0
   12.6980   -8.9720    0.0000 C   0  0  2  0  0  0
   17.5700   -8.1010    0.0000 O   0  0
   11.6780  -10.3610    0.0000 C   0  0
   11.1710  -11.0120    0.0000 C   0  0
   11.4820  -11.7770    0.0000 C   0  0
   10.5500   -9.4840    0.0000 C   0  0
   13.5390   -6.6450    0.0000 O   0  0
   12.3000  -11.8900    0.0000 O   0  0
   10.9760  -12.4280    0.0000 O   0  0
 19  1  1  1
 20  2  1  1
  3  4  1  0
  3 12  1  0
 14  4  1  6
  4 26  1  1
  5  7  1  0
  5 13  1  0
  6  8  1  0
 15  6  1  1
 19  7  1  6
 20  8  1  6
 12  9  1  1
  9 13  1  0
 16 10  1  1
 10 17  1  0
 11 18  1  0
 11 22  1  0
 11 25  1  1
 12 19  1  0
 13 21  2  0
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 18 20  1  0
 22 23  1  0
 23 24  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Synonyms>
7-Hydroxy-3-oxocholanoic acid

> <Source_Id>
HMDB00460

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-Hydroxy-3-oxocholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12079

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Ca  0  0
M  END
> <Synonyms>
Calcium

> <Source_Id>
HMDB00464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Calcium

> <Canonical_Smiles>
[Ca]

> <MMDid>
12080

> <Molecular_Formula>
Ca

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
39.9625912

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   13.1600  -10.3200    0.0000 C   0  0
   16.3360   -9.2720    0.0000 C   0  0
   13.8200   -9.6740    0.0000 C   0  0
   12.0320   -9.4430    0.0000 C   0  0
   13.1260   -8.1120    0.0000 C   0  0
   13.8090   -7.6490    0.0000 C   0  0
   11.7210   -8.6790    0.0000 C   0  0
   17.9600   -8.9820    0.0000 C   0  0
   15.5240   -9.4170    0.0000 C   0  0
   17.1480   -9.1270    0.0000 C   0  0
   14.7120   -9.5620    0.0000 C   0  0
   17.7090   -7.5750    0.0000 C   0  0
   16.3650   -7.0890    0.0000 C   0  0
   12.8490   -9.5560    0.0000 C   0  0  1  0  0  0
   16.8970   -7.7200    0.0000 C   0  0  1  0  0  0
   18.2410   -8.2060    0.0000 C   0  0  2  0  0  0
   13.3560   -8.9050    0.0000 C   0  0
   14.4600   -8.1560    0.0000 C   0  0  1  0  0  0
   15.8040   -8.6410    0.0000 C   0  0  1  0  0  0
   15.5530   -7.2350    0.0000 C   0  0
   10.9040   -8.5660    0.0000 C   0  0
   15.2720   -8.0100    0.0000 C   0  0  1  0  0  0
   16.6160   -8.4960    0.0000 C   0  0  2  0  0  0
   14.1800   -8.9320    0.0000 C   0  0  1  0  0  0
   19.0530   -8.0600    0.0000 O   0  0
   15.0210   -6.6040    0.0000 O   0  0
   10.3970   -9.2180    0.0000 O   0  0
   10.5930   -7.8020    0.0000 O   0  0
 14  1  1  1
 23  2  1  1
 24  3  1  1
  4  7  1  0
  4 14  1  0
  5  6  1  0
  5 17  1  0
 18  6  1  1
  7 21  1  0
  8 10  1  0
  8 16  1  0
  9 11  1  0
 19  9  1  1
 23 10  1  6
 24 11  1  6
 12 15  1  0
 12 16  1  0
 15 13  1  6
 13 20  1  0
 14 17  1  0
 15 23  1  0
 16 25  1  6
 17 24  1  0
 18 22  1  0
 18 24  1  0
 19 22  1  0
 19 23  1  0
 22 20  1  6
 20 26  2  0
 21 27  1  0
 21 28  2  0
M  END
> <Synonyms>
Nutriacholic acid

> <Source_Id>
HMDB00467

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nutriacholic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
12081

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    0.9310   -2.0780    0.0000 N   0  0
    0.2170   -1.6660    0.0000 C   0  0
    0.2170   -0.8410    0.0000 N   0  0
    0.9310   -0.4280    0.0000 C   0  0
    1.6460   -0.8410    0.0000 C   0  0
    2.3600   -0.4280    0.0000 N   0  0
    3.0740   -0.8410    0.0000 C   0  0
    3.0740   -1.6660    0.0000 C   0  0
    2.3600   -2.0780    0.0000 N   0  0
    1.6460   -1.6660    0.0000 C   0  0
    0.9310    0.3960    0.0000 O   0  0
    3.7890   -0.4280    0.0000 C   0  0  2  0  0  0
    4.5040   -0.8410    0.0000 C   0  0  2  0  0  0
    5.2180   -0.4280    0.0000 C   0  0
    4.5040   -1.6660    0.0000 O   0  0
    3.7890    0.3960    0.0000 O   0  0
   -0.4980   -2.0780    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  6
 13 15  1  0
M  END
> <Synonyms>
Biopterin

> <Source_Id>
HMDB00468

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Biopterin

> <Canonical_Smiles>
C[C@H](O)[C@H](O)c1cnc2NC(=NC(=O)c2n1)N

> <MMDid>
12082

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   -0.4200   -1.7960    0.0000 N   0  0
   -0.9050   -1.1290    0.0000 C   0  0
   -0.4200   -0.4620    0.0000 N   0  0
    0.3650   -0.7160    0.0000 C   0  0
    1.0790   -0.3040    0.0000 N   0  0
    1.7940   -0.7160    0.0000 C   0  0
    1.7940   -1.5420    0.0000 N   0  0
    1.0790   -1.9540    0.0000 C   0  0
    0.3650   -1.5420    0.0000 C   0  0
    1.0790   -2.7790    0.0000 N   0  0
    0.3650   -3.1920    0.0000 C   0  0
    1.7940   -3.1920    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Synonyms>
6-Dimethylaminopurine

> <Source_Id>
HMDB00473

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-Dimethylaminopurine

> <Canonical_Smiles>
CN(C)c1ncnc2nc[nH]c12

> <MMDid>
12083

> <Molecular_Formula>
C7H9N5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.085795

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    9.9650   -4.8290    0.0000 C   0  0
    9.9650   -8.1290    0.0000 C   0  0
    9.2510   -7.7170    0.0000 C   0  0
   10.6800   -7.7170    0.0000 C   0  0
    9.2510   -6.8920    0.0000 C   0  0
   10.6800   -6.8920    0.0000 C   0  0
    9.9650   -6.4790    0.0000 C   0  0
   10.7900   -5.6540    0.0000 C   0  0
    9.9650   -5.6540    0.0000 C   0  0
   11.2030   -4.9400    0.0000 O   0  0
   11.2030   -6.3690    0.0000 O   0  0
    9.1400   -5.6540    0.0000 O   0  0
  1  9  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  7  1  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  1  0
M  END
> <Synonyms>
Atrolactic acid
(S)-2-Hydroxy-2-Phenylpropionic Acid;(S)-Alpha-Methylmandelic Acid

> <Source_Id>
HMDB00475
DB03954

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Atrolactic acid

> <Canonical_Smiles>
CC(O)(C(=O)O)c1ccccc1

> <MMDid>
12084

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    1.5090   -1.7940    0.0000 C   0  0
    1.7890   -2.5700    0.0000 C   0  0
    2.6010   -2.7150    0.0000 C   0  0
    2.0410   -1.1630    0.0000 C   0  0
    2.8530   -1.3080    0.0000 C   0  0
    3.3840   -0.6780    0.0000 C   0  0
    4.1960   -0.8230    0.0000 C   0  0
    4.4770   -1.5990    0.0000 C   0  0  1  0  0  0
    5.2890   -1.7440    0.0000 C   0  0  2  0  0  0
    5.9400   -1.2380    0.0000 C   0  0
    6.6230   -1.7010    0.0000 C   0  0
    6.3940   -2.4930    0.0000 C   0  0  2  0  0  0
    6.9000   -3.1440    0.0000 C   0  0  1  0  0  0
    7.7170   -3.0320    0.0000 C   0  0
    8.2240   -3.6830    0.0000 C   0  0
    9.0410   -3.5700    0.0000 C   0  0
    6.5890   -3.9090    0.0000 C   0  0
    5.5690   -2.5200    0.0000 C   0  0  2  0  0  0
    5.9290   -3.2620    0.0000 C   0  0
    5.0370   -3.1510    0.0000 C   0  0
    4.2250   -3.0050    0.0000 C   0  0
    3.9450   -2.2290    0.0000 C   0  0  2  0  0  0
    3.1330   -2.0840    0.0000 C   0  0  1  0  0  0
    3.4130   -2.8600    0.0000 C   0  0
    9.3520   -2.8060    0.0000 O   0  0
    9.5470   -4.2210    0.0000 O   0  0
    0.6960   -1.6490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 27  2  0
  2  3  1  0
 23  3  1  1
  4  5  2  0
  5  6  1  0
  5 23  1  0
  6  7  2  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3-Oxo-4,6-choladienoic acid
LMST04010235

> <Source_Id>
HMDB00476
LMST04010235

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxo-4,6-choladienoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12085

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   -0.7830   -2.5960    0.0000 C   0  0
   -0.0690   -2.1830    0.0000 C   0  0
    0.6460   -2.5960    0.0000 C   0  0
    1.3600   -2.1830    0.0000 C   0  0
    2.0750   -2.5960    0.0000 C   0  0
    2.7890   -2.1830    0.0000 C   0  0
    3.5040   -2.5960    0.0000 C   0  0
    3.5040   -3.4210    0.0000 C   0  0
    2.7890   -3.8330    0.0000 C   0  0
    2.7890   -4.6580    0.0000 C   0  0
    2.0750   -5.0710    0.0000 C   0  0
    1.3600   -4.6580    0.0000 C   0  0
    0.6460   -5.0710    0.0000 C   0  0
   -0.0690   -4.6580    0.0000 C   0  0
   -0.7830   -5.0710    0.0000 C   0  0
   -1.4980   -4.6580    0.0000 C   0  0
   -1.4980   -2.1830    0.0000 O   0  0
   -0.7830   -3.4210    0.0000 O   0  0
  1  2  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
7Z,10Z-Hexadecadienoic acid

> <Source_Id>
HMDB00477

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7Z,10Z-Hexadecadienoic acid

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
12086

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9080   -1.7280    0.0000 C   0  0  2  0  0  0
    2.1890   -2.5040    0.0000 C   0  0
    3.0010   -2.6490    0.0000 C   0  0
    2.4400   -1.0970    0.0000 C   0  0
    3.2520   -1.2420    0.0000 C   0  0  2  0  0  0
    3.7840   -0.6120    0.0000 C   0  0
    4.5960   -0.7570    0.0000 C   0  0
    4.8760   -1.5330    0.0000 C   0  0  1  0  0  0
    5.6890   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3400   -1.1720    0.0000 C   0  0
    7.0230   -1.6350    0.0000 C   0  0
    6.7930   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3000   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1170   -2.9660    0.0000 C   0  0
    8.6230   -3.6170    0.0000 C   0  0
    9.4410   -3.5040    0.0000 C   0  0
    6.9890   -3.8430    0.0000 C   0  0
    5.9690   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3290   -3.1960    0.0000 C   0  0
    5.4370   -3.0850    0.0000 C   0  0  2  0  0  0
    4.6250   -2.9390    0.0000 C   0  0
    4.3450   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5320   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8130   -2.7940    0.0000 C   0  0
    9.7520   -2.7400    0.0000 O   0  0
    9.9470   -4.1550    0.0000 O   0  0
    5.7170   -3.8600    0.0000 O   0  0
    1.0960   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  6
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Allodeoxycholic acid
LMST04010044

> <Source_Id>
HMDB00478
LMST04010044

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Allodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12087

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    3.1080   -2.0720    0.0000 C   0  0
    3.8220   -1.6600    0.0000 C   0  0
    4.5370   -2.0720    0.0000 C   0  0
    5.2510   -1.6600    0.0000 C   0  0
    5.9660   -2.0720    0.0000 C   0  0
    6.6800   -1.6600    0.0000 C   0  0
    7.3940   -2.0720    0.0000 C   0  0
    8.1090   -1.6600    0.0000 C   0  0
    8.8230   -2.0720    0.0000 C   0  0
    9.5380   -1.6600    0.0000 C   0  0
    9.5380   -0.8350    0.0000 C   0  0
   10.2520   -0.4220    0.0000 C   0  0
   10.2520    0.4030    0.0000 C   0  0
   10.9670    0.8150    0.0000 C   0  0
   10.9670    1.6400    0.0000 C   0  0
   11.6810    2.0530    0.0000 C   0  0
    2.3930   -1.6600    0.0000 O   0  0
    3.1080   -2.8970    0.0000 O   0  0
  1  2  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
7,10-Hexadecadienoic acid

> <Source_Id>
HMDB00480

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7,10-Hexadecadienoic acid

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCC(=O)O

> <MMDid>
12088

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.8430   -0.0680    0.0000 O   0  0
    5.0090   -0.3380    0.0000 O   0  0
    4.4990   -1.9070    0.0000 O   0  0
    2.8850   -2.2500    0.0000 O   0  0
    1.7810   -1.0240    0.0000 O   0  0
    5.4040    3.2060    0.0000 O   0  0
    3.9050    0.8880    0.0000 N   0  0
    3.4200    1.5560    0.0000 N   0  0
    5.4040    0.7310    0.0000 N   0  0
    6.1180    1.9680    0.0000 N   0  0
    4.2020   -0.5090    0.0000 C   0  0  2  0  0  0
    3.6500    0.1040    0.0000 C   0  0  2  0  0  0
    3.9470   -1.2940    0.0000 C   0  0  2  0  0  0
    3.1400   -1.4650    0.0000 C   0  0  2  0  0  0
    2.5880   -0.8520    0.0000 C   0  0
    4.6890    1.1430    0.0000 C   0  0
    4.6890    1.9680    0.0000 C   0  0
    3.9050    2.2230    0.0000 C   0  0
    5.4040    2.3810    0.0000 C   0  0
    6.1180    1.1430    0.0000 C   0  0
  1 12  1  0
  1 15  1  0
 11  2  1  1
 13  3  1  1
 14  4  1  1
  5 15  1  0
  6 19  2  0
  7  8  1  0
 12  7  1  6
  7 16  1  0
  8 18  1  0
  9 16  2  0
  9 20  1  0
 10 19  1  0
 10 20  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Synonyms>
Allopurinol riboside

> <Source_Id>
HMDB00481

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Allopurinol riboside

> <Canonical_Smiles>
OC1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)N2NC=C3C(=O)N=CN=C23

> <MMDid>
12089

> <Molecular_Formula>
C10H12N4O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.075686

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   14.1920   -7.0190    0.0000 C   0  0
   17.3520   -8.1460    0.0000 C   0  0
   18.1770   -6.7170    0.0000 C   0  0
   12.3280   -9.7960    0.0000 C   0  0
   14.0670   -7.9350    0.0000 C   0  0
   15.5740   -8.7420    0.0000 C   0  0
   15.3190   -9.5260    0.0000 C   0  0
   11.2240  -11.0220    0.0000 C   0  0
   11.7760  -10.4090    0.0000 C   0  0
   15.6210   -7.0190    0.0000 C   0  0
   12.2860  -11.9790    0.0000 C   0  0
   13.6450  -11.5370    0.0000 C   0  0
   12.8800   -9.1830    0.0000 C   0  0
   17.0500   -7.0190    0.0000 C   0  0
   14.9060   -7.4320    0.0000 C   0  0  1  0  0  0
   12.8380  -11.3660    0.0000 C   0  0  1  0  0  0
   11.4790  -11.8070    0.0000 C   0  0  2  0  0  0
   16.3350   -7.4320    0.0000 C   0  0  1  0  0  0
   14.9060   -8.2570    0.0000 C   0  0
   14.4940   -9.5260    0.0000 C   0  0
   13.1350   -9.9680    0.0000 C   0  0  1  0  0  0
   14.1970  -10.9240    0.0000 C   0  0  2  0  0  0
   13.4320   -8.5700    0.0000 C   0  0  1  0  0  0
   13.9420  -10.1390    0.0000 C   0  0  1  0  0  0
   17.7640   -7.4320    0.0000 C   0  0
   12.5830  -10.5810    0.0000 C   0  0  2  0  0  0
   14.2390   -8.7420    0.0000 C   0  0  1  0  0  0
   10.9270  -12.4200    0.0000 O   0  0
   16.3350   -8.2570    0.0000 O   0  0
   15.0040  -11.0960    0.0000 O   0  0
   13.1770   -7.7860    0.0000 O   0  0
   18.4790   -7.8440    0.0000 O   0  0
 15  1  1  1
  2 25  1  0
  3 25  1  0
 26  4  1  1
 27  5  1  1
  6  7  1  0
  6 19  1  0
  7 20  1  0
  8  9  1  0
  8 17  1  0
 26  9  1  6
 10 15  1  0
 10 18  1  0
 11 16  1  0
 11 17  1  0
 16 12  1  6
 12 22  1  0
 21 13  1  1
 13 23  1  0
 14 18  1  0
 14 25  1  0
 15 19  1  0
 16 26  1  0
 17 28  1  6
 18 29  1  1
 19 27  1  0
 24 20  1  6
 20 27  1  0
 21 24  1  0
 21 26  1  0
 22 24  1  0
 22 30  1  6
 23 27  1  0
 23 31  1  6
 25 32  1  0
M  END
> <Synonyms>
5b-Cholestane-3a,7a,12a,23S,25-pentol

> <Source_Id>
HMDB00483

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5b-Cholestane-3a,7a,12a,23S,25-pentol

> <Canonical_Smiles>
C[C@@H](C[C@H](O)CC(C)(C)O)C1CCC2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12090

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    1.9390   -1.0100    0.0000 C   0  0
    2.6530   -1.4230    0.0000 C   0  0
    3.3680   -1.0100    0.0000 C   0  0
    4.0820   -1.4230    0.0000 C   0  0
    4.7970   -1.0100    0.0000 C   0  0
    5.5110   -1.4230    0.0000 C   0  0
    6.2260   -1.0100    0.0000 C   0  0
    6.2260   -0.1860    0.0000 C   0  0
    1.2240   -1.4230    0.0000 O   0  0
    1.9390   -0.1860    0.0000 O   0  0
    6.9400   -1.4230    0.0000 O   0  0
  1  2  1  0
  1  9  2  0
  1 10  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
M  END
> <Synonyms>
7-Hydroxyoctanoic acid
LMFA01050229

> <Source_Id>
HMDB00486
LMFA01050229

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
7-Hydroxyoctanoic acid

> <Canonical_Smiles>
CC(O)CCCCCC(=O)O

> <MMDid>
12091

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    3.2490   -1.6080    0.0000 C   0  0
    3.9170   -2.0930    0.0000 C   0  0
    3.6620   -2.8770    0.0000 N   0  0
    2.8370   -2.8770    0.0000 C   0  0
    2.5820   -2.0930    0.0000 C   0  0
    4.7010   -1.8380    0.0000 O   0  0
    3.2490   -0.7830    0.0000 C   0  0
    1.7970   -1.8380    0.0000 C   0  0
    1.6260   -1.0310    0.0000 C   0  0
    2.3520   -3.5450    0.0000 C   0  0
    2.6870   -4.2980    0.0000 C   0  0
    3.4940   -4.4700    0.0000 C   0  0
    3.5800   -5.2900    0.0000 C   0  0
    2.8270   -5.6260    0.0000 C   0  0
    2.2750   -5.0130    0.0000 N   0  0
    4.1070   -3.9180    0.0000 C   0  0
    4.2950   -5.7030    0.0000 C   0  0
    4.2950   -6.5280    0.0000 C   0  0
    5.0090   -6.9400    0.0000 C   0  0
    5.7240   -6.5280    0.0000 O   0  0
    5.0090   -7.7660    0.0000 O   0  0
    2.6550   -6.4330    0.0000 C   0  0
    1.8710   -6.6880    0.0000 C   0  0
    1.6160   -7.4730    0.0000 C   0  0
    0.7910   -7.4730    0.0000 C   0  0
    0.5360   -6.6880    0.0000 C   0  0
    1.2030   -6.2030    0.0000 N   0  0
    0.3060   -8.1400    0.0000 C   0  0
    2.1010   -8.1400    0.0000 C   0  0
    1.7650   -8.8940    0.0000 C   0  0
    2.2500   -9.5610    0.0000 C   0  0
    3.0700   -9.4750    0.0000 O   0  0
    1.9140  -10.3150    0.0000 O   0  0
   -0.2490   -6.4330    0.0000 C   0  0
   -0.8620   -6.9850    0.0000 C   0  0
   -0.7760   -7.8060    0.0000 C   0  0
   -1.5290   -8.1410    0.0000 C   0  0
   -2.0810   -7.5280    0.0000 C   0  0
   -1.6690   -6.8140    0.0000 N   0  0
   -0.0610   -8.2180    0.0000 C   0  0
   -2.9020   -7.6140    0.0000 O   0  0
   -1.7010   -8.9480    0.0000 C   0  0
   -2.4860   -9.2030    0.0000 C   0  0
  1  2  1  0
  1  5  2  0
  1  7  1  0
  2  3  1  0
  2  6  2  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  8  1  0
  8  9  2  0
 10 11  1  0
 11 12  2  0
 11 15  1  0
 12 13  1  0
 12 16  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 22  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 22 23  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 25 28  1  0
 26 27  1  0
 26 34  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 34 35  2  0
 35 36  1  0
 35 39  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 38 41  2  0
 42 43  2  0
M  END
> <Synonyms>
4E,15Z-Bilirubin IXa

> <Source_Id>
HMDB00488

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4E,15Z-Bilirubin IXa

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C/4\NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)\NC1=O

> <MMDid>
12092

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
   15.0320  -12.0670    0.0000 Cl  0  0
   14.2070  -12.0670    0.0000 Cl  0  0
  1  2  1  0
M  END
> <Synonyms>
Chlorine

> <Source_Id>
HMDB00492

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chlorine

> <Canonical_Smiles>
ClCl

> <MMDid>
12093

> <Molecular_Formula>
Cl2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
69.93770542

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    8.6840   -2.9350    0.0000 C   0  0
    8.1320   -3.5480    0.0000 C   0  0  1  0  0  0
    8.3870   -4.3330    0.0000 C   0  0
    9.1940   -4.5040    0.0000 C   0  0
    9.7460   -3.8910    0.0000 C   0  0  2  0  0  0
    9.4910   -3.1060    0.0000 C   0  0
    9.4490   -5.2890    0.0000 C   0  0
   10.2560   -5.4600    0.0000 C   0  0
   10.8080   -4.8470    0.0000 C   0  0  2  0  0  0
   10.5530   -4.0630    0.0000 C   0  0  2  0  0  0
   11.6150   -5.0190    0.0000 C   0  0  1  0  0  0
   12.1670   -4.4060    0.0000 C   0  0  2  0  0  0
   11.9120   -3.6210    0.0000 C   0  0
   11.1050   -3.4500    0.0000 C   0  0
   12.0280   -5.7330    0.0000 C   0  0
   12.8350   -5.5620    0.0000 C   0  0
   12.9210   -4.7410    0.0000 C   0  0
   12.7800   -3.8540    0.0000 C   0  0
   10.2980   -3.2780    0.0000 C   0  0
    7.3250   -3.3760    0.0000 O   0  0
   13.6350   -4.3290    0.0000 C   0  0  1  0  0  0
   14.3500   -4.7410    0.0000 C   0  0
   15.0640   -4.3290    0.0000 C   0  0
   15.7790   -4.7410    0.0000 C   0  0  1  0  0  0
   15.7790   -5.5660    0.0000 C   0  0
   16.4930   -5.9790    0.0000 C   0  0
   13.6350   -3.5040    0.0000 C   0  0
   16.4930   -4.3290    0.0000 C   0  0
   16.4930   -3.5040    0.0000 C   0  0
   17.2080   -4.7410    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 20  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 21 27  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 24 28  1  0
 25 26  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Synonyms>
Stigmastanol

> <Source_Id>
HMDB00494

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Stigmastanol

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
12094

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   -0.1140    0.2060    0.0000 O   0  0
   -0.1140   -0.6190    0.0000 C   0  0  1  0  0  0
    0.6000   -1.0310    0.0000 C   0  0  2  0  0  0
    1.3150   -0.6190    0.0000 O   0  0
    0.6000   -1.8560    0.0000 C   0  0  1  0  0  0
    1.3150   -2.2690    0.0000 O   0  0
   -0.1140   -2.2690    0.0000 C   0  0  2  0  0  0
   -0.1140   -3.0940    0.0000 O   0  0
   -0.8290   -1.8560    0.0000 C   0  0  2  0  0  0
   -0.8290   -1.0310    0.0000 O   0  0
   -1.5430   -2.2690    0.0000 C   0  0
   -2.2580   -1.8560    0.0000 O   0  0
   -1.5430   -3.0940    0.0000 O   0  0
   -0.8290    0.6190    0.0000 C   0  0
   -1.5430    0.2060    0.0000 C   0  0
   -2.2580    0.6190    0.0000 C   0  0
   -2.2580    1.4440    0.0000 C   0  0
   -1.5430    1.8560    0.0000 C   0  0
   -0.8290    1.4440    0.0000 C   0  0
   -1.5430   -0.6190    0.0000 O   0  0
   -2.2580   -1.0310    0.0000 C   0  0
   -2.9720    1.8560    0.0000 C   0  0
   -2.9720    2.6810    0.0000 C   0  0
   -2.2580    3.0940    0.0000 O   0  0
   -3.6870    1.4440    0.0000 O   0  0
  2  1  1  1
  1 14  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  2  0
 11 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
M  END
> <Synonyms>
3-Methoxy-4-hydroxyphenylglycol glucuronide

> <Source_Id>
HMDB00496

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxyphenylglycol glucuronide

> <Canonical_Smiles>
COc1cc(ccc1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C(O)CO

> <MMDid>
12095

> <Molecular_Formula>
C15H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.10565

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    4.2730   -1.0710    0.0000 O   0  0
    2.7080   -2.5230    0.0000 O   0  0
    2.1540   -0.8160    0.0000 O   0  0
    2.8910    0.6520    0.0000 O   0  0
    5.9580   -4.5250    0.0000 O   0  0
    3.3470   -3.3620    0.0000 O   0  0
    4.5030   -2.5230    0.0000 N   0  0
    4.6520   -3.9440    0.0000 N   0  0
    4.0180   -1.8550    0.0000 C   0  0  1  0  0  0
    3.1930   -1.8550    0.0000 C   0  0  1  0  0  0
    2.9380   -1.0710    0.0000 C   0  0  1  0  0  0
    3.6060   -0.5860    0.0000 C   0  0  1  0  0  0
    5.3240   -2.4360    0.0000 C   0  0
    5.8090   -3.1040    0.0000 C   0  0
    3.6060    0.2390    0.0000 C   0  0
    4.1680   -3.2760    0.0000 C   0  0
    5.4730   -3.8580    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
 10  2  1  6
 11  3  1  6
  4 15  1  0
  5 17  1  0
  6 16  2  0
  9  7  1  1
  7 13  1  0
  7 16  1  0
  8 16  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 15  1  1
 13 14  1  0
 14 17  1  0
M  END
> <Synonyms>
5,6-Dihydrouridine

> <Source_Id>
HMDB00497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-Dihydrouridine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CCC(O)NC2=O

> <MMDid>
12096

> <Molecular_Formula>
C9H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.100838

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.5600    0.5770    0.0000 C   0  0
    0.1550    0.1650    0.0000 C   0  0  2  0  0  0
    0.1550   -0.6600    0.0000 O   0  0
    0.8690    0.5770    0.0000 C   0  0  2  0  0  0
    0.8690    1.4020    0.0000 O   0  0
    1.5840    0.1650    0.0000 C   0  0
   -0.5600    1.4020    0.0000 O   0  0
   -1.2740    0.1650    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  4  6  1  6
M  END
> <Synonyms>
4-Deoxyerythronic acid

> <Source_Id>
HMDB00498

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Deoxyerythronic acid

> <Canonical_Smiles>
C[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
12097

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   -2.0060   -5.5020    0.0000 C   0  0
   -2.0060   -4.6770    0.0000 C   0  0
   -1.2920   -4.2650    0.0000 C   0  0
   -1.2920   -3.4400    0.0000 C   0  0
   -0.5770   -3.0270    0.0000 C   0  0
   -0.5770   -2.2020    0.0000 C   0  0
    0.1370   -1.7900    0.0000 C   0  0
    0.8520   -2.2020    0.0000 C   0  0
    1.5660   -1.7900    0.0000 C   0  0
    2.2810   -2.2020    0.0000 C   0  0
    2.9950   -1.7900    0.0000 C   0  0
    3.7100   -2.2020    0.0000 C   0  0
    4.4240   -1.7900    0.0000 C   0  0
    5.1380   -2.2020    0.0000 C   0  0
   -2.7210   -5.9150    0.0000 O   0  0
   -1.2920   -5.9150    0.0000 O   0  0
  1  2  1  0
  1 15  2  0
  1 16  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
5-Tetradecenoic acid
LMFA01030049

> <Source_Id>
HMDB00499
LMFA01030049

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Tetradecenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCC(=O)O

> <MMDid>
12098

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   -3.9990   -4.8180    0.0000 C   0  0
   -3.1920   -4.6470    0.0000 C   0  0
   -2.9370   -3.8620    0.0000 C   0  0
   -4.5510   -4.2050    0.0000 C   0  0
   -4.2960   -3.4210    0.0000 C   0  0
   -4.8480   -2.8080    0.0000 C   0  0
   -4.5930   -2.0230    0.0000 C   0  0
   -3.7860   -1.8520    0.0000 C   0  0  1  0  0  0
   -3.5320   -1.0670    0.0000 C   0  0  2  0  0  0
   -3.9440   -0.3520    0.0000 C   0  0
   -3.3920    0.2610    0.0000 C   0  0
   -2.6380   -0.0750    0.0000 C   0  0  2  0  0  0
   -1.9240    0.3380    0.0000 C   0  0  1  0  0  0
   -1.2090   -0.0750    0.0000 C   0  0
   -0.4950    0.3380    0.0000 C   0  0
    0.2200   -0.0750    0.0000 C   0  0
    0.9340    0.3380    0.0000 C   0  0
    0.9340    1.1630    0.0000 C   0  0
    1.6480   -0.0750    0.0000 C   0  0
   -1.9240    1.1630    0.0000 C   0  0
   -2.7240   -0.8950    0.0000 C   0  0  2  0  0  0
   -1.9400   -0.6400    0.0000 C   0  0
   -2.1720   -1.5080    0.0000 C   0  0
   -2.4270   -2.2930    0.0000 C   0  0
   -3.2340   -2.4640    0.0000 C   0  0  2  0  0  0
   -3.4890   -3.2490    0.0000 C   0  0  1  0  0  0
   -2.6820   -3.0780    0.0000 C   0  0
   -5.1450   -1.4100    0.0000 O   0  0
   -4.2540   -5.6030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  0
  2  3  1  0
 26  3  1  1
  4  5  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 28  2  0
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 21 22  1  6
 21 23  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
7-Ketocholesterol

> <Source_Id>
HMDB00501

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-Ketocholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(O)CC4=CC3=O

> <MMDid>
12099

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   17.9870   -6.1020    0.0000 C   0  0
   18.2670   -5.3260    0.0000 C   0  0
   17.7350   -4.6950    0.0000 C   0  0
   16.9230   -4.8400    0.0000 C   0  0  2  0  0  0
   16.6430   -5.6160    0.0000 C   0  0  2  0  0  0
   17.1750   -6.2470    0.0000 C   0  0
   16.3920   -4.2100    0.0000 C   0  0
   15.5790   -4.3550    0.0000 C   0  0  2  0  0  0
   15.2990   -5.1310    0.0000 C   0  0  2  0  0  0
   15.8310   -5.7620    0.0000 C   0  0  2  0  0  0
   14.4870   -5.2760    0.0000 C   0  0  1  0  0  0
   14.2070   -6.0520    0.0000 C   0  0  2  0  0  0
   14.7380   -6.6830    0.0000 C   0  0  1  0  0  0
   15.5510   -6.5380    0.0000 C   0  0
   13.8360   -4.7700    0.0000 C   0  0
   13.1530   -5.2330    0.0000 C   0  0
   13.3820   -6.0250    0.0000 C   0  0  1  0  0  0
   12.8760   -6.6770    0.0000 C   0  0  1  0  0  0
   13.1870   -7.4410    0.0000 C   0  0
   12.6800   -8.0920    0.0000 C   0  0
   12.9910   -8.8560    0.0000 C   0  0
   13.8080   -8.9690    0.0000 O   0  0
   12.4850   -9.5080    0.0000 O   0  0
   19.0790   -5.1810    0.0000 O   0  0
   16.3630   -6.3920    0.0000 C   0  0
   14.4580   -7.4590    0.0000 O   0  0
   13.8470   -6.7940    0.0000 C   0  0
   15.0480   -3.7240    0.0000 O   0  0
   12.0580   -6.5640    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 24  2  0
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  1  0
  9  8  1  6
  8 28  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 27  1  1
 13 14  1  0
 13 26  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 18 29  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
3-Oxocholic acid

> <Source_Id>
HMDB00502

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12100

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9530   -1.7280    0.0000 C   0  0
    2.2330   -2.5040    0.0000 C   0  0
    3.0450   -2.6490    0.0000 C   0  0
    2.4850   -1.0970    0.0000 C   0  0
    3.2970   -1.2420    0.0000 C   0  0  1  0  0  0
    3.8290   -0.6120    0.0000 C   0  0
    4.6410   -0.7570    0.0000 C   0  0  2  0  0  0
    4.9210   -1.5330    0.0000 C   0  0  1  0  0  0
    5.7330   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3840   -1.1720    0.0000 C   0  0
    7.0670   -1.6350    0.0000 C   0  0
    6.8380   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3440   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1620   -2.9660    0.0000 C   0  0
    8.6680   -3.6170    0.0000 C   0  0
    9.4850   -3.5040    0.0000 C   0  0
    7.0340   -3.8430    0.0000 C   0  0
    6.0140   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3730   -3.1960    0.0000 C   0  0
    5.4820   -3.0850    0.0000 C   0  0
    4.6700   -2.9390    0.0000 C   0  0
    4.3890   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5770   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8580   -2.7940    0.0000 C   0  0
    9.7960   -2.7400    0.0000 O   0  0
    9.9920   -4.1550    0.0000 O   0  0
    1.1410   -1.5830    0.0000 O   0  0
    5.1730   -0.1260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 27  2  0
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
7a-Hydroxy-3-oxo-5b-cholanoic acid
LMST04010161

> <Source_Id>
HMDB00503
LMST04010161

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
7a-Hydroxy-3-oxo-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12101

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   23.1440   -7.0230    0.0000 C   0  0
   23.4240   -6.2470    0.0000 C   0  0  2  0  0  0
   22.8920   -5.6160    0.0000 C   0  0
   22.0800   -5.7610    0.0000 C   0  0  1  0  0  0
   21.8000   -6.5370    0.0000 C   0  0  2  0  0  0
   22.3320   -7.1680    0.0000 C   0  0
   21.5480   -5.1300    0.0000 C   0  0
   20.7360   -5.2760    0.0000 C   0  0  2  0  0  0
   20.4560   -6.0520    0.0000 C   0  0  2  0  0  0
   20.9880   -6.6820    0.0000 C   0  0  2  0  0  0
   19.6440   -6.1970    0.0000 C   0  0  1  0  0  0
   19.3640   -6.9730    0.0000 C   0  0  2  0  0  0
   19.8950   -7.6030    0.0000 C   0  0
   20.7070   -7.4580    0.0000 C   0  0
   18.9920   -5.6900    0.0000 C   0  0
   18.3100   -6.1530    0.0000 C   0  0
   18.5390   -6.9460    0.0000 C   0  0  2  0  0  0
   24.2360   -6.1010    0.0000 O   0  0
   19.0040   -7.7150    0.0000 C   0  0
   18.0320   -7.5970    0.0000 C   0  0  1  0  0  0
   21.5200   -7.3130    0.0000 C   0  0
   20.2040   -4.6450    0.0000 O   0  0
   18.3430   -8.3610    0.0000 C   0  0
   17.8370   -9.0130    0.0000 C   0  0
   18.1480   -9.7770    0.0000 C   0  0
   18.9650   -9.8900    0.0000 O   0  0
   17.2150   -7.4840    0.0000 C   0  0
   17.6420  -10.4280    0.0000 O   0  0
   19.6150   -8.3790    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  4  3  1  1
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 22  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 29  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 23  1  0
 20 27  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  2  0
M  END
> <Synonyms>
Allocholic acid

> <Source_Id>
HMDB00505

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Allocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C

> <MMDid>
12102

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9030   -1.5230    0.0000 C   0  0  2  0  0  0
    2.1830   -2.2990    0.0000 C   0  0
    2.9950   -2.4440    0.0000 C   0  0
    2.4350   -0.8920    0.0000 C   0  0
    3.2470   -1.0380    0.0000 C   0  0  1  0  0  0
    3.7790   -0.4070    0.0000 C   0  0  1  0  0  0
    4.5910   -0.5520    0.0000 C   0  0  2  0  0  0
    4.8710   -1.3280    0.0000 C   0  0  1  0  0  0
    5.6830   -1.4730    0.0000 C   0  0  2  0  0  0
    6.3350   -0.9670    0.0000 C   0  0
    7.0180   -1.4300    0.0000 C   0  0
    6.7880   -2.2220    0.0000 C   0  0  2  0  0  0
    7.2940   -2.8740    0.0000 C   0  0  1  0  0  0
    8.1120   -2.7610    0.0000 C   0  0
    8.6180   -3.4120    0.0000 C   0  0
    9.4350   -3.2990    0.0000 C   0  0
    6.9840   -3.6380    0.0000 C   0  0
    5.9640   -2.2490    0.0000 C   0  0  2  0  0  0
    6.3240   -2.9910    0.0000 C   0  0
    5.4320   -2.8800    0.0000 C   0  0
    4.6200   -2.7340    0.0000 C   0  0
    4.3390   -1.9590    0.0000 C   0  0  2  0  0  0
    3.5270   -1.8130    0.0000 C   0  0  1  0  0  0
    3.8080   -2.5890    0.0000 C   0  0
    9.7460   -2.5350    0.0000 O   0  0
    9.9420   -3.9500    0.0000 O   0  0
    5.1230    0.0790    0.0000 O   0  0
    3.4980    0.3690    0.0000 O   0  0
    1.0910   -1.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 28  1  6
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
A-Muricholic acid
LMST04010066

> <Source_Id>
HMDB00506
LMST04010066

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
A-Muricholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12103

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    0.3590   -1.5360    0.0000 O   0  0
    1.0730   -1.1240    0.0000 C   0  0
    1.7880   -1.5360    0.0000 C   0  0  2  0  0  0
    2.5020   -1.1240    0.0000 C   0  0  2  0  0  0
    3.2160   -1.5360    0.0000 C   0  0  2  0  0  0
    3.9310   -1.1240    0.0000 C   0  0
    4.6450   -1.5360    0.0000 O   0  0
    2.5020   -0.2990    0.0000 O   0  0
    1.7880   -2.3620    0.0000 O   0  0
    3.2160   -2.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  6
  4  5  1  0
  4  8  1  1
  5  6  1  0
  5 10  1  6
  6  7  1  0
M  END
> <Synonyms>
Ribitol

> <Source_Id>
HMDB00508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ribitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
12104

> <Molecular_Formula>
C5H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.068475

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    2.0950    0.6280    0.0000 O   0  0
    3.3330    1.3420    0.0000 O   0  0
    4.5700   -0.8010    0.0000 C   0  0
    4.5700    0.6280    0.0000 C   0  0
    2.9200    0.6280    0.0000 C   0  0
    4.1580   -0.0870    0.0000 C   0  0
    3.3330   -0.0870    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  7  2  0
M  END
> <Synonyms>
Senecioic acid
LMFA01020097

> <Source_Id>
HMDB00509
LMFA01020097

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Senecioic acid

> <Canonical_Smiles>
CC(=CC(=O)O)C

> <MMDid>
12105

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -0.0240   -1.0910    0.0000 C   0  0
    0.6900   -0.6780    0.0000 C   0  0
    1.4040   -1.0910    0.0000 C   0  0
    2.1190   -0.6780    0.0000 C   0  0
    2.8340   -1.0910    0.0000 C   0  0
    3.5480   -0.6780    0.0000 C   0  0
   -0.7390   -0.6780    0.0000 O   0  0
   -0.0240   -1.9160    0.0000 O   0  0
    3.5480    0.1470    0.0000 O   0  0
    4.2620   -1.0910    0.0000 O   0  0
    0.6900    0.1470    0.0000 N   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  9  2  0
  6 10  1  0
M  END
> <Synonyms>
Aminoadipic acid
L-2-aminohexanedioate
alpha-aminoadipate

> <Source_Id>
HMDB00510
L-2-AMINOHEXANEDIOATE
CPD-468

> <Source>
HMDB
BioCyc
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Aminoadipic acid

> <Canonical_Smiles>
NC(CCCC(=O)O)C(=O)O

> <MMDid>
12106

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   17.8200   -0.3350    0.0000 C   0  0
   17.0130   -0.1630    0.0000 C   0  0  2  0  0  0
   16.4610   -0.7760    0.0000 C   0  0
   16.7160   -1.5610    0.0000 C   0  0  2  0  0  0
   17.5230   -1.7330    0.0000 C   0  0  2  0  0  0
   18.0750   -1.1200    0.0000 C   0  0
   16.1640   -2.1740    0.0000 C   0  0
   16.4180   -2.9590    0.0000 C   0  0  2  0  0  0
   17.2260   -3.1300    0.0000 C   0  0  2  0  0  0
   17.7780   -2.5170    0.0000 C   0  0  2  0  0  0
   17.4800   -3.9150    0.0000 C   0  0  1  0  0  0
   18.2870   -4.0860    0.0000 C   0  0  2  0  0  0
   18.8390   -3.4730    0.0000 C   0  0  2  0  0  0
   18.5840   -2.6890    0.0000 C   0  0
   17.0680   -4.6290    0.0000 C   0  0
   17.6200   -5.2420    0.0000 C   0  0
   18.3740   -4.9070    0.0000 C   0  0  2  0  0  0
   16.7580    0.6210    0.0000 O   0  0
   19.0720   -4.3410    0.0000 C   0  0
   19.0880   -5.3200    0.0000 C   0  0  2  0  0  0
   19.0880   -6.1440    0.0000 C   0  0
   19.8030   -4.9070    0.0000 C   0  0
   20.5170   -5.3200    0.0000 C   0  0  2  0  0  0
   21.2320   -4.9070    0.0000 C   0  0
   18.3300   -1.9040    0.0000 C   0  0
   15.8660   -3.5720    0.0000 O   0  0
   19.6460   -3.6450    0.0000 O   0  0
   20.5170   -6.1440    0.0000 O   0  0
   21.9460   -5.3200    0.0000 C   0  0
   21.5340   -6.0340    0.0000 O   0  0
   22.3580   -4.6050    0.0000 C   0  0
   22.6600   -5.7320    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  1  0
  9  8  1  6
  8 26  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 27  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  6
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Synonyms>
5b-Cholestane-3a,7a,12a,23R,25-pentol

> <Source_Id>
HMDB00513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5b-Cholestane-3a,7a,12a,23R,25-pentol

> <Canonical_Smiles>
C[C@H](C[C@@H](O)CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12107

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9530   -1.7280    0.0000 C   0  0  2  0  0  0
    2.2330   -2.5040    0.0000 C   0  0
    3.0450   -2.6490    0.0000 C   0  0
    2.4850   -1.0970    0.0000 C   0  0
    3.2970   -1.2420    0.0000 C   0  0  2  0  0  0
    3.8290   -0.6120    0.0000 C   0  0
    4.6410   -0.7570    0.0000 C   0  0  2  0  0  0
    4.9210   -1.5330    0.0000 C   0  0  1  0  0  0
    5.7330   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3840   -1.1720    0.0000 C   0  0
    7.0670   -1.6350    0.0000 C   0  0
    6.8380   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3440   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1620   -2.9660    0.0000 C   0  0
    8.6680   -3.6170    0.0000 C   0  0
    9.4850   -3.5040    0.0000 C   0  0
    7.0340   -3.8430    0.0000 C   0  0
    6.0140   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3730   -3.1960    0.0000 C   0  0
    5.4820   -3.0850    0.0000 C   0  0
    4.6700   -2.9390    0.0000 C   0  0
    4.3890   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5770   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8580   -2.7940    0.0000 C   0  0
    9.7960   -2.7400    0.0000 O   0  0
    9.9920   -4.1550    0.0000 O   0  0
    5.1730   -0.1260    0.0000 O   0  0
    1.1410   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  6
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Allochenodeoxycholic acid
LMST04010036

> <Source_Id>
HMDB00514
LMST04010036

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Allochenodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12108

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    7.0710   -0.1170    0.0000 O   0  0
    7.7850   -1.3540    0.0000 O   0  0
    6.3560   -2.1790    0.0000 N   0  0
    3.4980   -1.3540    0.0000 N   0  0
    2.7840   -2.5920    0.0000 N   0  0
    4.2130   -2.5920    0.0000 N   0  0
    5.6420   -0.9420    0.0000 C   0  0
    4.9270   -1.3540    0.0000 C   0  0
    6.3560   -1.3540    0.0000 C   0  0  1  0  0  0
    4.2130   -0.9420    0.0000 C   0  0
    7.0710   -0.9420    0.0000 C   0  0
    3.4980   -2.1790    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  9  3  1  1
  4 10  1  0
  4 12  2  0
  5 12  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Synonyms>
L-Arginine
L-Arginine

> <Source_Id>
HMDB00517
DB00125

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
L-Arginine

> <Canonical_Smiles>
N[C@@H](CCCN=C(N)N)C(=O)O

> <MMDid>
12109

> <Molecular_Formula>
C6H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.111676

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   -6.5150   -0.3400    0.0000 C   0  0  2  0  0  0
   -5.9630   -0.9530    0.0000 C   0  0
   -5.1560   -0.7810    0.0000 C   0  0
   -6.2600    0.4450    0.0000 C   0  0
   -5.4530    0.6170    0.0000 C   0  0  2  0  0  0
   -5.1980    1.4010    0.0000 C   0  0
   -4.3910    1.5730    0.0000 C   0  0  2  0  0  0
   -3.8390    0.9600    0.0000 C   0  0  1  0  0  0
   -3.0320    1.1310    0.0000 C   0  0  2  0  0  0
   -2.6200    1.8460    0.0000 C   0  0
   -1.8120    1.6740    0.0000 C   0  0
   -1.7260    0.8540    0.0000 C   0  0  2  0  0  0
   -1.0120    0.4410    0.0000 C   0  0  1  0  0  0
   -0.2970    0.8540    0.0000 C   0  0
    0.4170    0.4410    0.0000 C   0  0
    1.1320    0.8540    0.0000 C   0  0
    1.8460    0.4410    0.0000 C   0  0
    1.4340   -0.2730    0.0000 C   0  0
    2.2580    1.1560    0.0000 C   0  0
   -1.0120   -0.3840    0.0000 C   0  0
   -2.4800    0.5180    0.0000 C   0  0  2  0  0  0
   -1.8670   -0.0340    0.0000 C   0  0
   -2.7350   -0.2660    0.0000 C   0  0  2  0  0  0
   -3.5420   -0.4380    0.0000 C   0  0
   -4.0940    0.1750    0.0000 C   0  0  2  0  0  0
   -4.9010    0.0040    0.0000 C   0  0  1  0  0  0
   -4.3490   -0.6100    0.0000 C   0  0
   -7.3220   -0.5110    0.0000 O   0  0
   -4.1360    2.3570    0.0000 O   0  0
   -2.1830   -0.8800    0.0000 O   0  0
    2.5600    0.0290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 26  3  1  1
  5  4  1  6
  5  6  1  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 29  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 31  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 30  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
5a-Cholestane-3a,7a,12a,25-tetrol
LMST04030031

> <Source_Id>
HMDB00520
LMST04030031

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5a-Cholestane-3a,7a,12a,25-tetrol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12110

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   12.4760   -6.5630    0.0000 O   0  0
   11.0470   -6.5630    0.0000 O   0  0
   10.3320   -2.8500    0.0000 C   0  0
    9.6180   -2.4380    0.0000 C   0  0
   11.0470   -2.4380    0.0000 C   0  0
    8.9030   -2.8500    0.0000 C   0  0
   11.7610   -2.8500    0.0000 C   0  0
   12.4760   -4.9130    0.0000 C   0  0
    8.1890   -2.4380    0.0000 C   0  0
   11.7610   -5.3250    0.0000 C   0  0
   12.4760   -2.4380    0.0000 C   0  0
   12.4760   -4.0880    0.0000 C   0  0
    7.4740   -2.8500    0.0000 C   0  0
   11.7610   -6.1500    0.0000 C   0  0
   13.1900   -2.8500    0.0000 C   0  0
   13.1900   -3.6750    0.0000 C   0  0
  1 14  1  0
  2 14  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  9  1  0
  7 11  1  0
  8 10  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
M  END
> <Synonyms>
5Z-Tetradecenoic acid
LMFA01030248

> <Source_Id>
HMDB00521
LMFA01030248

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5Z-Tetradecenoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCC(=O)O

> <MMDid>
12111

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   -2.5150    1.0750    0.0000 C   0  0
   -1.8000    0.6620    0.0000 C   0  0
   -1.0860    1.0750    0.0000 C   0  0
   -0.3710    0.6620    0.0000 C   0  0
    0.3430    1.0750    0.0000 C   0  0
   -3.2290    0.6620    0.0000 O   0  0
   -2.5150    1.9000    0.0000 O   0  0
    0.3430    1.9000    0.0000 O   0  0
    1.0580    0.6620    0.0000 O   0  0
   -1.0860    1.9000    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  2  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Synonyms>
3-Methylglutaconic acid

> <Source_Id>
HMDB00522

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylglutaconic acid

> <Canonical_Smiles>
C\C(=C/C(=O)O)\CC(=O)O

> <MMDid>
12112

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    1.0450   -0.7980    0.0000 C   0  0  1  0  0  0
    1.3250   -1.5740    0.0000 C   0  0
    2.1380   -1.7200    0.0000 C   0  0
    1.5770   -0.1680    0.0000 C   0  0
    2.3890   -0.3130    0.0000 C   0  0
    2.9210    0.3180    0.0000 C   0  0
    3.7330    0.1720    0.0000 C   0  0
    4.0130   -0.6040    0.0000 C   0  0  1  0  0  0
    4.8250   -0.7490    0.0000 C   0  0  2  0  0  0
    5.4770   -0.2420    0.0000 C   0  0
    6.1600   -0.7050    0.0000 C   0  0  1  0  0  0
    5.9300   -1.4980    0.0000 C   0  0  2  0  0  0
    5.1060   -1.5250    0.0000 C   0  0  2  0  0  0
    5.4660   -2.2670    0.0000 C   0  0
    4.5740   -2.1550    0.0000 C   0  0
    3.7620   -2.0100    0.0000 C   0  0
    3.4810   -1.2340    0.0000 C   0  0  2  0  0  0
    2.6690   -1.0890    0.0000 C   0  0  1  0  0  0
    2.9500   -1.8650    0.0000 C   0  0
    0.2330   -0.6530    0.0000 O   0  0
    6.9350   -0.4250    0.0000 O   0  0
    6.4370   -2.1490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 20  1  6
  2  3  1  0
 18  3  1  1
  4  5  1  0
  5  6  2  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 21  1  6
 12 13  1  0
 12 22  1  1
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
5-Androstene-3b,16b,17a-triol

> <Source_Id>
HMDB00523

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Androstene-3b,16b,17a-triol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](O)[C@H]2O

> <MMDid>
12113

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   -6.3970   -0.4720    0.0000 C   0  0  2  0  0  0
   -5.8450   -1.0850    0.0000 C   0  0
   -5.0380   -0.9130    0.0000 C   0  0
   -6.1420    0.3130    0.0000 C   0  0
   -5.3350    0.4850    0.0000 C   0  0  1  0  0  0
   -5.0800    1.2690    0.0000 C   0  0
   -4.2730    1.4410    0.0000 C   0  0  2  0  0  0
   -3.7210    0.8280    0.0000 C   0  0  1  0  0  0
   -2.9140    0.9990    0.0000 C   0  0  2  0  0  0
   -2.5010    1.7140    0.0000 C   0  0
   -1.6940    1.5420    0.0000 C   0  0
   -1.6080    0.7220    0.0000 C   0  0  2  0  0  0
   -0.8940    0.3090    0.0000 C   0  0  1  0  0  0
   -0.1790    0.7220    0.0000 C   0  0
    0.5350    0.3090    0.0000 C   0  0
    1.2500    0.7220    0.0000 C   0  0
    1.9640    0.3090    0.0000 C   0  0
    1.5520   -0.4050    0.0000 C   0  0
    2.3770    1.0240    0.0000 C   0  0
   -0.8940   -0.5160    0.0000 C   0  0
   -2.3620    0.3860    0.0000 C   0  0  2  0  0  0
   -1.7490   -0.1660    0.0000 C   0  0
   -2.6170   -0.3990    0.0000 C   0  0  2  0  0  0
   -3.4240   -0.5700    0.0000 C   0  0
   -3.9760    0.0430    0.0000 C   0  0  2  0  0  0
   -4.7830   -0.1280    0.0000 C   0  0  1  0  0  0
   -4.2310   -0.7420    0.0000 C   0  0
   -7.2040   -0.6430    0.0000 O   0  0
   -4.0180    2.2250    0.0000 O   0  0
   -2.0650   -1.0120    0.0000 O   0  0
    2.6790   -0.1030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 26  3  1  1
  5  4  1  1
  5  6  1  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 29  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 31  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 30  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
5b-Cholestane-3a,7a,12a,25-tetrol
LMST04030037

> <Source_Id>
HMDB00524
LMST04030037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5b-Cholestane-3a,7a,12a,25-tetrol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12114

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    6.6100    1.4940    0.0000 O   0  0
    3.0380    0.2560    0.0000 O   0  0
    2.3230    1.4940    0.0000 O   0  0
    5.1810    1.4940    0.0000 C   0  0
    4.4660    1.0810    0.0000 C   0  0
    5.8950    1.0810    0.0000 C   0  0
    3.7520    1.4940    0.0000 C   0  0
    5.8950    0.2560    0.0000 C   0  0
    3.0380    1.0810    0.0000 C   0  0
  1  6  1  0
  2  9  1  0
  3  9  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Synonyms>
5-Hydroxyhexanoic acid
LMFA01050014

> <Source_Id>
HMDB00525
LMFA01050014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxyhexanoic acid

> <Canonical_Smiles>
CC(O)CCCC(=O)O

> <MMDid>
12115

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   22.4010   -7.2630    0.0000 C   0  0
   22.6820   -6.4870    0.0000 C   0  0  2  0  0  0
   22.1500   -5.8560    0.0000 C   0  0
   21.3380   -6.0010    0.0000 C   0  0  1  0  0  0
   21.0570   -6.7770    0.0000 C   0  0  2  0  0  0
   21.5890   -7.4080    0.0000 C   0  0
   20.8060   -5.3700    0.0000 C   0  0
   19.9940   -5.5160    0.0000 C   0  0
   19.7130   -6.2920    0.0000 C   0  0  2  0  0  0
   20.2450   -6.9220    0.0000 C   0  0  2  0  0  0
   18.9010   -6.4370    0.0000 C   0  0  1  0  0  0
   18.6210   -7.2130    0.0000 C   0  0  2  0  0  0
   19.1530   -7.8440    0.0000 C   0  0
   19.9650   -7.6980    0.0000 C   0  0  2  0  0  0
   18.2500   -5.9300    0.0000 C   0  0
   17.5670   -6.3940    0.0000 C   0  0
   17.7960   -7.1860    0.0000 C   0  0  2  0  0  0
   23.4940   -6.3420    0.0000 O   0  0
   18.2610   -7.9550    0.0000 C   0  0
   17.0360   -7.5050    0.0000 C   0  0
   16.3790   -7.0050    0.0000 O   0  0
   16.9310   -8.3230    0.0000 C   0  0
   16.1700   -8.6420    0.0000 O   0  0
   20.7770   -7.5530    0.0000 C   0  0
   17.6750   -8.0020    0.0000 O   0  0
   20.4970   -8.3290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
 10  5  1  1
  5 24  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 14 26  1  1
 15 16  1  0
 16 17  1  0
 17 20  1  1
 17 25  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <Synonyms>
5a-Tetrahydrocortisol

> <Source_Id>
HMDB00526

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Tetrahydrocortisol

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
12116

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    3.0180   -2.4080    0.0000 C   0  0
    2.2060   -2.2620    0.0000 C   0  0
    1.9250   -1.4860    0.0000 C   0  0  1  0  0  0
    1.1130   -1.3410    0.0000 O   0  0
    2.4570   -0.8560    0.0000 C   0  0
    3.2690   -1.0010    0.0000 C   0  0
    3.8010   -0.3700    0.0000 C   0  0  2  0  0  0
    4.6130   -0.5150    0.0000 C   0  0
    4.8940   -1.2910    0.0000 C   0  0  1  0  0  0
    5.7060   -1.4360    0.0000 C   0  0  2  0  0  0
    6.3570   -0.9300    0.0000 C   0  0
    7.0400   -1.3930    0.0000 C   0  0
    6.8110   -2.1860    0.0000 C   0  0  2  0  0  0
    7.3170   -2.8370    0.0000 C   0  0  1  0  0  0
    8.1340   -2.7240    0.0000 C   0  0
    8.6400   -3.3750    0.0000 C   0  0
    9.4580   -3.2630    0.0000 C   0  0
    7.0060   -3.6010    0.0000 C   0  0
    5.9860   -2.2120    0.0000 C   0  0  2  0  0  0
    6.3460   -2.9550    0.0000 C   0  0
    5.4540   -2.8430    0.0000 C   0  0  2  0  0  0
    4.6420   -2.6980    0.0000 C   0  0
    4.3620   -1.9220    0.0000 C   0  0  2  0  0  0
    3.5500   -1.7770    0.0000 C   0  0  1  0  0  0
    3.8300   -2.5530    0.0000 C   0  0
    9.7690   -2.4980    0.0000 O   0  0
    9.9640   -3.9140    0.0000 O   0  0
    5.7340   -3.6190    0.0000 O   0  0
    3.5210    0.4060    0.0000 O   0  0
  1  2  1  0
 24  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  7 29  1  1
  9  8  1  1
  9 10  1  0
  9 23  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 19  1  0
 14 15  1  0
 14 18  1  1
 15 16  1  0
 16 17  1  0
 17 26  2  0
 17 27  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 21 28  1  1
 23 22  1  6
 23 24  1  0
 24 25  1  6
M  END
> <Synonyms>
6a,12a-Dihydroxylithocholic acid

> <Source_Id>
HMDB00527

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6a,12a-Dihydroxylithocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12117

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.0040    1.7820    0.0000 C   0  0
    0.0040    0.9580    0.0000 C   0  0
    0.7190    0.5450    0.0000 N   0  0
    0.7190   -0.2800    0.0000 C   0  0
    1.4330   -0.6920    0.0000 O   0  0
    0.0040   -0.6920    0.0000 N   0  0
   -0.7100   -0.2800    0.0000 C   0  0
   -1.4250   -0.6920    0.0000 O   0  0
   -0.7100    0.5450    0.0000 C   0  0
   -0.7100    2.1950    0.0000 O   0  0
    0.7190    2.1950    0.0000 O   0  0
  1  2  1  0
  1 10  2  0
  1 11  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
4,5-Dihydroorotic acid
dihydroorotate
Dihydroorotic Acid

> <Source_Id>
HMDB00528
DI-H-OROTATE
DB02129

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
4,5-Dihydroorotic acid

> <Canonical_Smiles>
OC(=O)C1CC(=O)NC(=O)N1

> <MMDid>
12118

> <Molecular_Formula>
C5H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.032758

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   -2.6480   -5.3120    0.0000 C   0  0
   -2.6480   -4.4870    0.0000 C   0  0
   -1.9340   -4.0750    0.0000 C   0  0
   -1.9340   -3.2500    0.0000 C   0  0
   -1.2200   -2.8370    0.0000 C   0  0
   -1.2200   -2.0120    0.0000 C   0  0
   -0.5050   -1.6000    0.0000 C   0  0
    0.2090   -2.0120    0.0000 C   0  0
    0.9240   -1.6000    0.0000 C   0  0
    1.6380   -2.0120    0.0000 C   0  0
    2.3530   -1.6000    0.0000 C   0  0
    3.0670   -2.0120    0.0000 C   0  0
   -3.3630   -5.7250    0.0000 O   0  0
   -1.9340   -5.7250    0.0000 O   0  0
  1  2  1  0
  1 13  2  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Synonyms>
5-Dodecenoic acid
LMFA01030225

> <Source_Id>
HMDB00529
LMFA01030225

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Dodecenoic acid

> <Canonical_Smiles>
CCCCCC\C=C\CCCC(=O)O

> <MMDid>
12119

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    1.0950   -0.3770    0.0000 C   0  0
    0.2830   -0.2320    0.0000 O   0  0
    1.3750   -1.1530    0.0000 C   0  0
    2.1870   -1.2980    0.0000 C   0  0
    1.6270    0.2540    0.0000 C   0  0
    2.4390    0.1080    0.0000 C   0  0
    2.9710    0.7390    0.0000 C   0  0
    3.7830    0.5940    0.0000 C   0  0
    4.0630   -0.1820    0.0000 C   0  0  1  0  0  0
    4.8750   -0.3270    0.0000 C   0  0  2  0  0  0
    5.5260    0.1790    0.0000 C   0  0
    6.2090   -0.2840    0.0000 C   0  0  1  0  0  0
    6.9850   -0.0040    0.0000 O   0  0
    5.9800   -1.0760    0.0000 C   0  0  2  0  0  0
    6.4860   -1.7280    0.0000 O   0  0
    5.1550   -1.1030    0.0000 C   0  0  2  0  0  0
    5.5150   -1.8460    0.0000 C   0  0
    4.6240   -1.7340    0.0000 C   0  0
    3.8120   -1.5890    0.0000 C   0  0
    3.5310   -0.8130    0.0000 C   0  0  2  0  0  0
    2.7190   -0.6680    0.0000 C   0  0
    2.6900    1.5150    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  5  1  0
  3  4  1  0
  4 21  2  0
  5  6  2  0
  6  7  1  0
  6 21  1  0
  7  8  1  0
  7 22  2  0
  9  8  1  1
  9 10  1  0
  9 20  1  0
 10 11  1  6
 10 16  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 16 18  1  1
 18 19  1  0
 20 19  1  6
 20 21  1  0
M  END
> <Synonyms>
6-Ketoestriol

> <Source_Id>
HMDB00530

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-Ketoestriol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC(=O)c4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O

> <MMDid>
12120

> <Molecular_Formula>
C18H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15181

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.8930   -0.8450    0.0000 C   0  0
   -0.1790   -0.4330    0.0000 C   0  0
    0.5360   -0.8450    0.0000 C   0  0
    1.2500   -0.4330    0.0000 C   0  0
    1.9650   -0.8450    0.0000 C   0  0
   -1.6080   -0.4330    0.0000 O   0  0
   -0.8930   -1.6700    0.0000 O   0  0
    0.5360   -1.6700    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
M  END
> <Synonyms>
3-Hydroxyvaleric acid
LMFA01050008

> <Source_Id>
HMDB00531
LMFA01050008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxyvaleric acid

> <Canonical_Smiles>
CCC(O)CC(=O)O

> <MMDid>
12121

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   -0.5080   -0.7700    0.0000 C   0  0
    0.9210   -0.7700    0.0000 N   0  0
    0.2060   -0.3570    0.0000 C   0  0
   -1.2230   -0.3570    0.0000 O   0  0
   -0.5080   -1.5950    0.0000 O   0  0
    1.6350   -0.3570    0.0000 C   0  0
    1.6350    0.4680    0.0000 O   0  0
    2.3500   -0.7700    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <Synonyms>
Acetylglycine
Acetylamino-Acetic Acid

> <Source_Id>
HMDB00532
DB02713

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Acetylglycine

> <Canonical_Smiles>
CC(=O)NCC(=O)O

> <MMDid>
12122

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   -4.0610   -4.6940    0.0000 C   0  0
   -3.2550   -4.5220    0.0000 C   0  0
   -3.0000   -3.7370    0.0000 C   0  0
   -4.6140   -4.0800    0.0000 C   0  0
   -4.3590   -3.2960    0.0000 C   0  0
   -4.9110   -2.6830    0.0000 C   0  0
   -4.6560   -1.8980    0.0000 C   0  0
   -3.8490   -1.7270    0.0000 C   0  0  1  0  0  0
   -3.5940   -0.9420    0.0000 C   0  0  2  0  0  0
   -4.0060   -0.2280    0.0000 C   0  0
   -3.4540    0.3860    0.0000 C   0  0
   -2.7010    0.0500    0.0000 C   0  0  2  0  0  0
   -1.9860    0.4620    0.0000 C   0  0  1  0  0  0
   -1.2720    0.0500    0.0000 C   0  0
   -0.5570    0.4620    0.0000 C   0  0
    0.1570    0.0500    0.0000 C   0  0  1  0  0  0
    0.1570   -0.7750    0.0000 C   0  0
    0.8720    0.4620    0.0000 C   0  0
    0.8720    1.2880    0.0000 C   0  0
    1.5860    0.0500    0.0000 C   0  0
   -1.9860    1.2880    0.0000 C   0  0
   -2.7870   -0.7700    0.0000 C   0  0  2  0  0  0
   -2.0020   -0.5160    0.0000 C   0  0
   -2.2350   -1.3840    0.0000 C   0  0
   -2.4900   -2.1680    0.0000 C   0  0
   -3.2970   -2.3400    0.0000 C   0  0  2  0  0  0
   -3.5520   -3.1240    0.0000 C   0  0  1  0  0  0
   -2.7450   -2.9530    0.0000 C   0  0
   -4.3160   -5.4780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  0
  2  3  1  0
 27  3  1  1
  4  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 26  1  0
  9 10  1  6
  9 22  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 22  1  0
 13 14  1  0
 13 21  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 18 20  1  0
 22 23  1  6
 22 24  1  1
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  6
M  END
> <Synonyms>
Campestanol

> <Source_Id>
HMDB00534

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Campestanol

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12123

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    3.3810   -2.2120    0.0000 O   0  0
    3.3810   -1.3870    0.0000 C   0  0  1  0  0  0
    2.6660   -0.9740    0.0000 C   0  0  1  0  0  0
    1.9520   -1.3870    0.0000 C   0  0  1  0  0  0
    1.2380   -0.9740    0.0000 C   0  0
    0.5230   -1.3870    0.0000 O   0  0
    1.9520   -2.2120    0.0000 O   0  0
    2.6660   -0.1490    0.0000 O   0  0
    4.0950   -0.9740    0.0000 C   0  0
    4.0950   -0.1490    0.0000 O   0  0
    4.8100   -1.3870    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  9  1  0
  3  4  1  0
  3  8  1  1
  4  5  1  0
  4  7  1  6
  5  6  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
Arabinonic acid

> <Source_Id>
HMDB00539

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Arabinonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
12124

> <Molecular_Formula>
C5H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.04774

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    1.0450   -0.7980    0.0000 C   0  0  1  0  0  0
    1.3250   -1.5740    0.0000 C   0  0
    2.1380   -1.7200    0.0000 C   0  0
    1.5770   -0.1680    0.0000 C   0  0
    2.3890   -0.3130    0.0000 C   0  0
    2.9210    0.3180    0.0000 C   0  0
    3.7330    0.1720    0.0000 C   0  0
    4.0130   -0.6040    0.0000 C   0  0  1  0  0  0
    4.8250   -0.7490    0.0000 C   0  0  2  0  0  0
    5.4770   -0.2420    0.0000 C   0  0
    6.1600   -0.7050    0.0000 C   0  0  2  0  0  0
    5.9300   -1.4980    0.0000 C   0  0  2  0  0  0
    5.1060   -1.5250    0.0000 C   0  0  2  0  0  0
    5.4660   -2.2670    0.0000 C   0  0
    4.5740   -2.1550    0.0000 C   0  0
    3.7620   -2.0100    0.0000 C   0  0
    3.4810   -1.2340    0.0000 C   0  0  2  0  0  0
    2.6690   -1.0890    0.0000 C   0  0  1  0  0  0
    2.9500   -1.8650    0.0000 C   0  0
    0.2330   -0.6530    0.0000 O   0  0
    6.9350   -0.4250    0.0000 O   0  0
    6.4370   -2.1490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 20  1  6
  2  3  1  0
 18  3  1  1
  4  5  1  0
  5  6  2  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 21  1  1
 12 13  1  0
 12 22  1  1
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
5-Androstene-3b,16a,17a-triol

> <Source_Id>
HMDB00540

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Androstene-3b,16a,17a-triol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@H]2O

> <MMDid>
12125

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    5.2770   -1.4990    0.0000 C   0  0
    5.5570   -0.7240    0.0000 C   0  0
    5.0250   -0.0930    0.0000 C   0  0
    4.2130   -0.2380    0.0000 C   0  0
    3.9330   -1.0140    0.0000 C   0  0  2  0  0  0
    4.4650   -1.6450    0.0000 C   0  0
    3.6810    0.3930    0.0000 C   0  0
    2.8690    0.2480    0.0000 C   0  0
    2.5890   -0.5280    0.0000 C   0  0  2  0  0  0
    3.1210   -1.1590    0.0000 C   0  0  2  0  0  0
    1.7770   -0.6740    0.0000 C   0  0  1  0  0  0
    1.4960   -1.4500    0.0000 C   0  0  2  0  0  0
    2.0280   -2.0800    0.0000 C   0  0
    2.8400   -1.9350    0.0000 C   0  0
    1.1250   -0.1670    0.0000 C   0  0
    0.4420   -0.6300    0.0000 C   0  0
    0.6720   -1.4230    0.0000 C   0  0
    0.1660   -2.0740    0.0000 C   0  0  2  0  0  0
    1.1360   -2.1920    0.0000 C   0  0
    3.6520   -1.7900    0.0000 C   0  0
   -0.6520   -1.9610    0.0000 C   0  0
    0.4760   -2.8380    0.0000 C   0  0
   -0.0300   -3.4900    0.0000 C   0  0
    0.2810   -4.2540    0.0000 C   0  0
    1.0980   -4.3670    0.0000 O   0  0
    2.3370    0.8780    0.0000 O   0  0
    6.3690   -0.5780    0.0000 O   0  0
   -0.2250   -4.9050    0.0000 O   0  0
   -0.7320   -5.5560    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 27  2  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  9  8  1  6
  8 26  2  0
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  1
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 28 29  1  0
M  END
> <Synonyms>
7b-Hydroxy-3-oxo-5b-cholanoic acid

> <Source_Id>
HMDB00541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7b-Hydroxy-3-oxo-5b-cholanoic acid

> <Canonical_Smiles>
COC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O

> <MMDid>
12126

> <Molecular_Formula>
C25H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.27701

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.8150    1.2450    0.0000 N   0  0
    1.8150    0.4200    0.0000 C   0  0
    1.1000    0.0070    0.0000 N   0  0
    0.3860    0.4200    0.0000 C   0  0
    0.3860    1.2450    0.0000 C   0  0
    1.1000    1.6570    0.0000 C   0  0
    1.1000    2.4820    0.0000 N   0  0
   -0.3990    0.1650    0.0000 N   0  0
   -0.8840    0.8320    0.0000 C   0  0
   -0.3990    1.5000    0.0000 N   0  0
   -1.7080    0.8320    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
8-Hydroxyadenine

> <Source_Id>
HMDB00542

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Hydroxyadenine

> <Canonical_Smiles>
Nc1ncnc2nc(O)[nH]c12

> <MMDid>
12127

> <Molecular_Formula>
C5H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.04941

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    2.3910   -2.0100    0.0000 C   0  0
    3.1050   -1.5970    0.0000 C   0  0
    3.8200   -2.0100    0.0000 C   0  0
    3.8200   -2.8350    0.0000 C   0  0
    3.1050   -3.2470    0.0000 C   0  0
    2.3910   -2.8350    0.0000 C   0  0
   -0.4670   -2.0100    0.0000 C   0  0
    0.2470   -1.5970    0.0000 C   0  0
    0.9620   -2.0100    0.0000 C   0  0
    1.6760   -1.5970    0.0000 C   0  0
   -1.1820   -1.5970    0.0000 O   0  0
   -0.4670   -2.8350    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 10  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7 11  2  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
Benzenebutanoic acid
Gamma-Phenyl-Butyric Acid

> <Source_Id>
HMDB00543
DB02000

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Benzenebutanoic acid

> <Canonical_Smiles>
OC(=O)CCCc1ccccc1

> <MMDid>
12128

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -0.1960    0.4220    0.0000 C   0  0
    0.5180    0.0100    0.0000 N   0  0
    0.5180   -0.8150    0.0000 C   0  0
   -0.1960   -1.2280    0.0000 C   0  0
   -0.9110   -0.8150    0.0000 C   0  0
   -0.9110    0.0100    0.0000 N   0  0
   -0.1960    1.2480    0.0000 O   0  0
    1.2330   -1.2280    0.0000 O   0  0
   -1.6250   -1.2280    0.0000 C   0  0
   -0.1960   -2.0520    0.0000 C   0  0
   -0.9110   -2.4650    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  2  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  5  9  1  0
 10 11  1  0
M  END
> <Synonyms>
5-Hydroxymethyl-4-methyluracil

> <Source_Id>
HMDB00544

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Hydroxymethyl-4-methyluracil

> <Canonical_Smiles>
CC1=C(CO)C(=O)NC(=O)N1

> <MMDid>
12129

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
   18.9050  -10.8080    0.0000 C   0  0
   18.0930  -10.6630    0.0000 C   0  0
   17.8120   -9.8870    0.0000 C   0  0  2  0  0  0
   18.3440   -9.2570    0.0000 C   0  0
   19.1560   -9.4020    0.0000 C   0  0  1  0  0  0
   19.6880   -8.7710    0.0000 C   0  0
   20.5000   -8.9160    0.0000 C   0  0  2  0  0  0
   20.7810   -9.6920    0.0000 C   0  0  1  0  0  0
   21.5930   -9.8380    0.0000 C   0  0  2  0  0  0
   22.2440   -9.3310    0.0000 C   0  0
   22.9270   -9.7940    0.0000 C   0  0
   22.6980  -10.5870    0.0000 C   0  0  1  0  0  0
   21.8730  -10.6140    0.0000 C   0  0  2  0  0  0
   22.2330  -11.3560    0.0000 C   0  0
   21.3410  -11.2440    0.0000 C   0  0
   20.5290  -11.0990    0.0000 C   0  0
   20.2490  -10.3230    0.0000 C   0  0  2  0  0  0
   19.4370  -10.1780    0.0000 C   0  0  1  0  0  0
   19.7170  -10.9540    0.0000 C   0  0
   20.7520   -7.5100    0.0000 S   0  0
   21.5280   -7.2300    0.0000 O   0  0
   20.4720   -6.7340    0.0000 O   0  0
   21.0320   -8.2860    0.0000 O   0  0
   19.9760   -7.7900    0.0000 O   0  0
   23.2040  -11.2380    0.0000 C   0  0
   24.0210  -11.1250    0.0000 C   0  0
   24.5280  -11.7760    0.0000 C   0  0
   25.3450  -11.6640    0.0000 C   0  0
   25.6560  -10.9000    0.0000 O   0  0
   25.8510  -12.3150    0.0000 O   0  0
   16.4680  -10.3730    0.0000 S   0  0
   15.8380   -9.8410    0.0000 O   0  0
   15.9370  -11.0040    0.0000 O   0  0
   17.0990  -10.9050    0.0000 O   0  0
   17.0000   -9.7420    0.0000 O   0  0
  1  2  1  0
 18  1  1  1
  2  3  1  0
  3  4  1  0
  3 35  1  1
  4  5  1  0
  5  6  1  1
  5 18  1  0
  6  7  1  0
  8  7  1  1
  7 23  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 25  1  6
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
 20 21  2  0
 20 22  2  0
 20 23  1  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
 31 35  1  0
M  END
> <Synonyms>
Chenodeoxycholic acid disulfate

> <Source_Id>
HMDB00545

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chenodeoxycholic acid disulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@@H](C[C@@H]4C[C@@H](CC[C@]34C)OS(=O)(=O)O)OS(=O)(=O)O)[C@@H]1CC[C@@H]2CCCC(=O)O

> <MMDid>
12130

> <Molecular_Formula>
C23H38O10S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.190642

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1180   -0.5920    0.0000 C   0  0  1  0  0  0
    1.3990   -1.3680    0.0000 C   0  0
    2.2110   -1.5130    0.0000 C   0  0
    1.6500    0.0380    0.0000 C   0  0
    2.4620   -0.1070    0.0000 C   0  0  1  0  0  0
    2.9940    0.5240    0.0000 C   0  0
    3.8060    0.3790    0.0000 C   0  0
    4.0870   -0.3970    0.0000 C   0  0  1  0  0  0
    4.8990   -0.5420    0.0000 C   0  0  2  0  0  0
    5.5500   -0.0360    0.0000 C   0  0
    6.2330   -0.4990    0.0000 C   0  0
    6.0040   -1.2920    0.0000 C   0  0
    5.1790   -1.3180    0.0000 C   0  0  2  0  0  0
    5.5390   -2.0610    0.0000 C   0  0
    4.6470   -1.9490    0.0000 C   0  0
    3.8350   -1.8040    0.0000 C   0  0
    3.5550   -1.0280    0.0000 C   0  0  2  0  0  0
    2.7430   -0.8830    0.0000 C   0  0  1  0  0  0
    3.0230   -1.6590    0.0000 C   0  0
    6.5100   -1.9430    0.0000 O   0  0
    0.3060   -0.4470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 21  1  6
  2  3  1  0
 18  3  1  1
  4  5  1  0
  5  6  1  1
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 20  2  0
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
Epietiocholanolone

> <Source_Id>
HMDB00546

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Epietiocholanolone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
12131

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  0
M  END
> <Synonyms>
Magnesium

> <Source_Id>
HMDB00547

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Magnesium

> <Canonical_Smiles>
[Mg]

> <MMDid>
12132

> <Molecular_Formula>
Mg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.904468

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   30.4950    0.6710    0.0000 O   0  0
   31.9240   -0.1540    0.0000 O   0  0
   29.0660   -0.1540    0.0000 O   0  0
   29.0660    0.6710    0.0000 O   0  0
   32.6390   -1.3910    0.0000 O   0  0
   28.3520   -1.3910    0.0000 O   0  0
   28.3520    3.5590    0.0000 C   0  0
   28.3520    4.3840    0.0000 C   0  0
   35.4960   -0.5660    0.0000 C   0  0
   25.4940   -0.5660    0.0000 C   0  0
   36.2110   -0.1540    0.0000 C   0  0
   24.7800   -0.1540    0.0000 C   0  0
   29.0660    3.1460    0.0000 C   0  0
   27.6370    4.7960    0.0000 C   0  0
   34.7820   -0.1540    0.0000 C   0  0
   26.2080   -0.1540    0.0000 C   0  0
   36.9260   -0.5660    0.0000 C   0  0
   24.0650   -0.5660    0.0000 C   0  0
   29.0660    2.3210    0.0000 C   0  0
   34.0680   -0.5660    0.0000 C   0  0
   26.9230   -0.5660    0.0000 C   0  0
   27.6370    5.6210    0.0000 C   0  0
   37.6400   -0.1540    0.0000 C   0  0
   23.3500   -0.1540    0.0000 C   0  0
   29.7810    1.9090    0.0000 C   0  0
   33.3530   -0.1540    0.0000 C   0  0
   27.6370   -0.1540    0.0000 C   0  0
   26.9230    6.0340    0.0000 C   0  0
   38.3540   -0.5660    0.0000 C   0  0
   22.6360   -0.5660    0.0000 C   0  0
   30.4950   -0.1540    0.0000 C   0  0
   31.2100   -0.5660    0.0000 C   0  0
   29.7810   -0.5660    0.0000 C   0  0
   29.7810    1.0840    0.0000 C   0  0
   32.6390   -0.5660    0.0000 C   0  0
   28.3520   -0.5660    0.0000 C   0  0
   26.9230    6.8590    0.0000 C   0  0
   39.0690   -0.1540    0.0000 C   0  0
   21.9220   -0.1540    0.0000 C   0  0
  1 31  1  0
  1 34  1  0
  2 32  1  0
  2 35  1  0
  3 33  1  0
  3 36  1  0
  4 34  2  0
  5 35  2  0
  6 36  2  0
  7  8  1  0
  7 13  1  0
  8 14  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 22  1  0
 15 20  1  0
 16 21  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 34  1  0
 26 35  1  0
 27 36  1  0
 28 37  1  0
 29 38  1  0
 30 39  1  0
 31 32  1  0
 31 33  1  0
M  END
> <Synonyms>
TG(10:0/10:0/10:0)[iso]

> <Source_Id>
HMDB00548

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(10:0/10:0/10:0)[iso]

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

> <MMDid>
12133

> <Molecular_Formula>
C33H62O6

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.45464

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    1.0460   -0.7970    0.0000 C   0  0  1  0  0  0
    1.3260   -1.5730    0.0000 C   0  0
    2.1380   -1.7190    0.0000 C   0  0
    1.5780   -0.1670    0.0000 C   0  0
    2.3900   -0.3120    0.0000 C   0  0
    2.9210    0.3190    0.0000 C   0  0
    3.7340    0.1740    0.0000 C   0  0
    4.0140   -0.6020    0.0000 C   0  0  1  0  0  0
    4.8260   -0.7480    0.0000 C   0  0  2  0  0  0
    5.4770   -0.2410    0.0000 C   0  0
    6.1600   -0.7040    0.0000 C   0  0  2  0  0  0
    5.9310   -1.4970    0.0000 C   0  0  1  0  0  0
    5.1060   -1.5240    0.0000 C   0  0  2  0  0  0
    5.4660   -2.2660    0.0000 C   0  0
    4.5740   -2.1540    0.0000 C   0  0
    3.7620   -2.0090    0.0000 C   0  0
    3.4820   -1.2330    0.0000 C   0  0  2  0  0  0
    2.6700   -1.0880    0.0000 C   0  0  1  0  0  0
    2.9500   -1.8640    0.0000 C   0  0
    0.2340   -0.6520    0.0000 O   0  0
    6.4370   -2.1480    0.0000 O   0  0
    6.9360   -0.4240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 20  1  6
  2  3  1  0
 18  3  1  1
  4  5  1  0
  5  6  2  0
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  1
 12 13  1  0
 12 21  1  6
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
5-Androstenetriol

> <Source_Id>
HMDB00550

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Androstenetriol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O

> <MMDid>
12134

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   18.7500  -10.2900    0.0000 C   0  0
   19.0310   -9.5140    0.0000 C   0  0  2  0  0  0
   18.4990   -8.8830    0.0000 C   0  0
   17.6870   -9.0280    0.0000 C   0  0  2  0  0  0
   17.4070   -9.8040    0.0000 C   0  0  2  0  0  0
   17.9380  -10.4350    0.0000 C   0  0
   17.1550   -8.3970    0.0000 C   0  0
   16.3430   -8.5430    0.0000 C   0  0
   16.0630   -9.3180    0.0000 C   0  0  2  0  0  0
   16.5940   -9.9490    0.0000 C   0  0  2  0  0  0
   15.2500   -9.4640    0.0000 C   0  0  1  0  0  0
   14.9700  -10.2400    0.0000 C   0  0  2  0  0  0
   15.5020  -10.8700    0.0000 C   0  0
   16.3140  -10.7250    0.0000 C   0  0
   14.5990   -8.9570    0.0000 C   0  0
   13.9160   -9.4200    0.0000 C   0  0
   14.1460  -10.2130    0.0000 C   0  0  2  0  0  0
   19.8430   -9.3680    0.0000 O   0  0
   14.6100  -10.9820    0.0000 C   0  0
   13.6390  -10.8640    0.0000 O   0  0
   17.1260  -10.5800    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  1
M  END
> <Synonyms>
Etiocholanediol

> <Source_Id>
HMDB00551

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Etiocholanediol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
12135

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
   -0.3210    0.1670    0.0000 C   0  0
   -0.3210    0.9920    0.0000 C   0  0
   -1.0350    1.4050    0.0000 C   0  0
   -1.0350   -0.2450    0.0000 N   0  3
   -1.4480    0.4690    0.0000 C   0  0
   -0.6230   -0.9600    0.0000 C   0  0
   -1.7500   -0.6580    0.0000 C   0  0
    0.3940    1.4050    0.0000 O   0  0
    1.1080    0.9920    0.0000 C   0  0
    1.8230    1.4050    0.0000 C   0  0
    2.5370    0.9920    0.0000 C   0  0
    3.2520    1.4050    0.0000 C   0  0
    1.1080    0.1670    0.0000 O   0  0
    2.5370    0.1670    0.0000 C   0  0
    3.9660    0.9920    0.0000 C   0  0
    3.9660    0.1670    0.0000 O   0  0
    4.6800    1.4050    0.0000 O   0  5
   -1.7500    0.9920    0.0000 C   0  0
   -2.0050    0.2080    0.0000 O   0  0
   -2.4640    1.4050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  8  1  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2   4   1  17  -1
M  END
> <Synonyms>
3-Methylglutarylcarnitine

> <Source_Id>
HMDB00552

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylglutarylcarnitine

> <Canonical_Smiles>
CC(CC(=O)[O-])CC(=O)OC(CC(=O)O)C[N+](C)(C)C

> <MMDid>
12136

> <Molecular_Formula>
C13H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.152539

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
    3.7100   -2.9460    0.0000 C   0  0
    4.4250   -2.5330    0.0000 C   0  0
    4.4250   -1.7080    0.0000 C   0  0
    5.1400   -2.9460    0.0000 C   0  0
    5.8540   -2.5330    0.0000 C   0  0
    6.5680   -2.9460    0.0000 C   0  0
    7.2830   -2.5330    0.0000 C   0  0  1  0  0  0
    7.2830   -1.7080    0.0000 C   0  0
    7.9970   -2.9460    0.0000 C   0  0
    8.7120   -2.5330    0.0000 C   0  0
    9.4260   -2.9460    0.0000 C   0  0
   10.1410   -2.5330    0.0000 C   0  0  1  0  0  0
   10.1410   -1.7080    0.0000 C   0  0
   10.8550   -2.9460    0.0000 C   0  0
   11.5700   -2.5330    0.0000 C   0  0
   12.2840   -2.9460    0.0000 C   0  0
   12.9990   -2.5330    0.0000 C   0  0  2  0  0  0
   12.9990   -1.7080    0.0000 C   0  0
   13.7130   -2.9460    0.0000 C   0  0
   14.4280   -2.5330    0.0000 C   0  0
   14.4280   -1.7080    0.0000 O   0  0
   15.1420   -2.9460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
3L,7D,11D-Phytanic acid

> <Source_Id>
HMDB00553

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3L,7D,11D-Phytanic acid

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)O

> <MMDid>
12137

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    1.1180   -0.5920    0.0000 C   0  0  2  0  0  0
    1.3990   -1.3680    0.0000 C   0  0
    2.2110   -1.5130    0.0000 C   0  0
    1.6500    0.0380    0.0000 C   0  0
    2.4620   -0.1070    0.0000 C   0  0  2  0  0  0
    2.9940    0.5240    0.0000 C   0  0
    3.8060    0.3790    0.0000 C   0  0
    4.0870   -0.3970    0.0000 C   0  0  1  0  0  0
    4.8990   -0.5420    0.0000 C   0  0  2  0  0  0
    5.5500   -0.0360    0.0000 C   0  0
    6.2330   -0.4990    0.0000 C   0  0
    6.0040   -1.2920    0.0000 C   0  0  1  0  0  0
    5.1790   -1.3180    0.0000 C   0  0  2  0  0  0
    5.5390   -2.0610    0.0000 C   0  0
    4.6470   -1.9490    0.0000 C   0  0
    3.8350   -1.8040    0.0000 C   0  0
    3.5550   -1.0280    0.0000 C   0  0  2  0  0  0
    2.7430   -0.8830    0.0000 C   0  0  1  0  0  0
    3.0230   -1.6590    0.0000 C   0  0
    0.3060   -0.4470    0.0000 O   0  0
    6.5100   -1.9430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 20  1  1
  2  3  1  0
 18  3  1  1
  4  5  1  0
  5  6  1  6
  5 18  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  6
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
Dihydroandrosterone
LMST02020052
5alpha-androstane-3alpha,17beta-diol

> <Source_Id>
HMDB00554
LMST02020052
CE2209

> <Source>
HMDB
LipidMaps
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dihydroandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
12138

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    6.8160    0.0070    0.0000 O   0  5
    6.1010    1.2440    0.0000 O   0  0
    2.5290   -0.8180    0.0000 O   0  5
    1.8140    0.4190    0.0000 O   0  0
    4.6720    0.4190    0.0000 C   0  0  1  0  0  0
    3.9580    0.0070    0.0000 C   0  0
    5.3870    0.0070    0.0000 C   0  0
    4.6720    1.2440    0.0000 C   0  0
    3.2430    0.4190    0.0000 C   0  0
    6.1010    0.4190    0.0000 C   0  0
    2.5290    0.0070    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 11  1  0
  4 11  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  0
  7 10  1  0
  9 11  1  0
M  CHG  2   1  -1   3  -1
M  END
> <Synonyms>
3-Methyladipic acid

> <Source_Id>
HMDB00555

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methyladipic acid

> <Canonical_Smiles>
C[C@@H](CCC(=O)[O-])CC(=O)[O-]

> <MMDid>
12139

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
158.056812

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   -6.3010   -0.4900    0.0000 C   0  0  2  0  0  0
   -5.7490   -1.1030    0.0000 C   0  0
   -4.9420   -0.9320    0.0000 C   0  0
   -6.0460    0.2940    0.0000 C   0  0
   -5.2390    0.4660    0.0000 C   0  0
   -4.9840    1.2500    0.0000 C   0  0
   -4.1770    1.4220    0.0000 C   0  0  2  0  0  0
   -3.6250    0.8090    0.0000 C   0  0  1  0  0  0
   -2.8180    0.9800    0.0000 C   0  0  2  0  0  0
   -2.4050    1.6950    0.0000 C   0  0
   -1.5980    1.5230    0.0000 C   0  0
   -1.5120    0.7030    0.0000 C   0  0  2  0  0  0
   -0.7980    0.2900    0.0000 C   0  0  1  0  0  0
   -0.0830    0.7030    0.0000 C   0  0
    0.6310    0.2900    0.0000 C   0  0
    1.3460    0.7030    0.0000 C   0  0
    2.0600    0.2900    0.0000 C   0  0
    1.6480   -0.4240    0.0000 C   0  0
    2.4730    1.0050    0.0000 C   0  0
   -0.7980   -0.5350    0.0000 C   0  0
   -2.2660    0.3670    0.0000 C   0  0  2  0  0  0
   -1.6530   -0.1850    0.0000 C   0  0
   -2.5210   -0.4170    0.0000 C   0  0  2  0  0  0
   -3.3280   -0.5890    0.0000 C   0  0
   -3.8800    0.0240    0.0000 C   0  0  2  0  0  0
   -4.6870   -0.1470    0.0000 C   0  0  1  0  0  0
   -4.1350   -0.7600    0.0000 C   0  0
    2.7750   -0.1220    0.0000 O   0  0
    1.3460    1.5280    0.0000 O   0  0
   -1.9690   -1.0300    0.0000 O   0  0
   -3.9220    2.2070    0.0000 O   0  0
   -7.1080   -0.6620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 32  1  1
  2  3  1  0
 26  3  1  1
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 31  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 29  1  0
 17 18  1  0
 17 19  1  0
 17 28  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 30  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
5b-Cholestane-3a,7a,12a,24,25-pentol

> <Source_Id>
HMDB00556

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5b-Cholestane-3a,7a,12a,24,25-pentol

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12140

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   -0.5460    2.1110    0.0000 C   0  0
    0.1680    1.6980    0.0000 O   0  0
    0.1680    0.8740    0.0000 C   0  0
    0.8830    0.4610    0.0000 C   0  0
    0.8830   -0.3640    0.0000 C   0  0
    0.1680   -0.7760    0.0000 C   0  0
   -0.5460   -0.3640    0.0000 C   0  0
   -0.5460    0.4610    0.0000 C   0  0
   -1.2610   -0.7760    0.0000 C   0  0
   -1.2610   -1.6020    0.0000 C   0  0
   -1.9750   -2.0140    0.0000 O   0  0
   -1.9750   -0.3640    0.0000 O   0  0
    1.5970    0.8740    0.0000 O   0  0
    2.3120    0.4610    0.0000 S   0  0
    1.8990   -0.2540    0.0000 O   0  0
    2.7240    1.1760    0.0000 O   0  0
    3.0260    0.0480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
M  END
> <Synonyms>
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate

> <Source_Id>
HMDB00559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate

> <Canonical_Smiles>
COc1cc(ccc1OS(=O)(=O)O)C(O)CO

> <MMDid>
12141

> <Molecular_Formula>
C9H12O7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.030376

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   -5.9470    5.5840    0.0000 C   0  0
   -5.2320    5.1720    0.0000 C   0  0
   -5.2320    4.3470    0.0000 C   0  0
   -4.5180    3.9340    0.0000 C   0  0
   -4.5180    3.1090    0.0000 C   0  0
   -3.8040    2.6970    0.0000 C   0  0
   -3.8040    1.8720    0.0000 C   0  0
   -3.0890    1.4590    0.0000 C   0  0
   -2.3750    1.8720    0.0000 C   0  0
   -1.6600    1.4590    0.0000 C   0  0
   -0.9460    1.8720    0.0000 C   0  0
   -0.2310    1.4590    0.0000 C   0  0
    0.4830    1.8720    0.0000 C   0  0
    1.1980    1.4590    0.0000 C   0  0
   -5.9470    6.4090    0.0000 O   0  0
   -6.6610    5.1720    0.0000 O   0  0
  1  2  1  0
  1 15  2  0
  1 16  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
5,8-Tetradecadienoic acid
LMFA01030256

> <Source_Id>
HMDB00560
LMFA01030256

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,8-Tetradecadienoic acid

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCC(=O)O

> <MMDid>
12142

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   10.1080   -2.2220    0.0000 O   0  0
   10.1080   -3.0470    0.0000 C   0  0
   10.8220   -3.4590    0.0000 C   0  0
   10.8220   -4.2840    0.0000 C   0  0
   11.5360   -4.6970    0.0000 C   0  0
   11.5360   -5.5220    0.0000 C   0  0
   10.8220   -5.9340    0.0000 C   0  0
   10.1080   -5.5220    0.0000 C   0  0
   10.1080   -4.6970    0.0000 C   0  0
    9.3930   -3.4590    0.0000 C   0  0
    9.3930   -4.2840    0.0000 O   0  0
    8.6790   -3.0470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
D-Phenyllactic acid
B-Phenyllactic acid
phenyllactate
Alpha-Hydroxy-Beta-Phenyl-Propionic Acid

> <Source_Id>
HMDB00563
HMDB00779
CPD-7999
DB02494

> <Source>
HMDB
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
D-Phenyllactic acid

> <Canonical_Smiles>
OC(Cc1ccccc1)C(=O)O

> <MMDid>
12143

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   20.6670   -1.7200    0.0000 C   0  0
   20.6670   -2.5450    0.0000 C   0  0
   19.9520   -2.9570    0.0000 O   0  0
   19.9520   -3.7820    0.0000 P   0  0
   19.9520   -4.6070    0.0000 O   0  0
   19.2380   -5.0200    0.0000 C   0  0
   19.2380   -5.8450    0.0000 C   0  0  1  0  0  0
   18.5240   -6.2570    0.0000 C   0  0
   17.8090   -5.8450    0.0000 O   0  0
   17.0940   -6.2570    0.0000 C   0  0
   16.3800   -5.8450    0.0000 C   0  0
   15.6660   -6.2570    0.0000 C   0  0
   14.9510   -5.8450    0.0000 C   0  0
   14.2370   -6.2570    0.0000 C   0  0
   13.5220   -5.8450    0.0000 C   0  0
   12.8080   -6.2570    0.0000 C   0  0
   12.0930   -5.8450    0.0000 C   0  0
   11.3790   -6.2570    0.0000 C   0  0
   10.6640   -5.8450    0.0000 C   0  0
    9.9500   -6.2570    0.0000 C   0  0
    9.2350   -5.8450    0.0000 C   0  0
    8.5210   -6.2570    0.0000 C   0  0
    7.8060   -5.8450    0.0000 C   0  0
    7.0920   -6.2570    0.0000 C   0  0
    6.3780   -5.8450    0.0000 C   0  0
   21.3810   -1.3070    0.0000 N   0  3
   19.1270   -3.7820    0.0000 O   0  0
   19.9520   -6.2570    0.0000 O   0  0
   20.6670   -5.8450    0.0000 C   0  0
   21.3810   -6.2570    0.0000 C   0  0
   22.0960   -5.8450    0.0000 C   0  0
   22.8100   -6.2570    0.0000 C   0  0
   23.5250   -5.8450    0.0000 C   0  0
   24.2390   -6.2570    0.0000 C   0  0
   24.9540   -5.8450    0.0000 C   0  0
   25.6680   -6.2570    0.0000 C   0  0
   26.3830   -5.8450    0.0000 C   0  0
   27.0970   -6.2570    0.0000 C   0  0
   27.8120   -5.8450    0.0000 C   0  0
   28.5260   -6.2570    0.0000 C   0  0
   29.2400   -5.8450    0.0000 C   0  0
   29.9550   -6.2570    0.0000 C   0  0
   30.6700   -5.8450    0.0000 C   0  0
   31.3840   -6.2570    0.0000 C   0  0
   20.6670   -5.0200    0.0000 O   0  0
   17.0940   -7.0820    0.0000 O   0  0
   21.7940   -2.0220    0.0000 C   0  0
   20.9690   -0.5930    0.0000 C   0  0
   22.0960   -0.8950    0.0000 C   0  0
   20.7770   -3.7820    0.0000 O   0  5
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 27  2  0
  4 50  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 28  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 46  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 29  1  0
 29 30  1  0
 29 45  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  26   1  50  -1
M  END
> <Synonyms>
PC(16:0/16:0)
LMGP01010564

> <Source_Id>
HMDB00564
LMGP01010564

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
12144

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    0.1900   -1.1540    0.0000 C   0  0
    0.9040   -0.7420    0.0000 C   0  0  2  0  0  0
    0.9040    0.0830    0.0000 O   0  0
    1.6190   -1.1540    0.0000 C   0  0  1  0  0  0
    1.6190   -1.9790    0.0000 O   0  0
    2.3330   -0.7420    0.0000 C   0  0  1  0  0  0
    2.3330    0.0830    0.0000 O   0  0
    3.0480   -1.1540    0.0000 C   0  0  2  0  0  0
    3.0480   -1.9790    0.0000 O   0  0
    3.7620   -0.7420    0.0000 C   0  0
    4.4770   -1.1540    0.0000 O   0  0
   -0.5250   -0.7420    0.0000 O   0  0
    0.1900   -1.9790    0.0000 O   0  0
  1  2  1  0
  1 12  2  0
  1 13  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Galactonic acid

> <Source_Id>
HMDB00565

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
12145

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910592D

 29 29  0  0  1  0            999 V2000
   -0.3980   -1.3150    0.0000 C   0  0
   -1.1130   -0.9020    0.0000 C   0  0
   -1.1130   -0.0770    0.0000 C   0  0
   -0.3980    0.3350    0.0000 C   0  0
    0.3160   -0.0770    0.0000 C   0  0
    0.3160   -0.9020    0.0000 N   0  3
   -0.3980    1.1600    0.0000 O   0  0
   -1.8280   -1.3150    0.0000 C   0  0
   -1.8280   -2.1400    0.0000 C   0  0
   -2.5420   -2.5520    0.0000 C   0  0  1  0  0  0
   -2.5420   -3.3770    0.0000 C   0  0
   -1.8280   -3.7900    0.0000 O   0  0
   -3.2560   -3.7900    0.0000 O   0  5
   -3.2560   -2.1400    0.0000 N   0  0
    1.0300   -1.3150    0.0000 C   0  0
    1.7450   -0.9020    0.0000 C   0  0
    2.4590   -1.3150    0.0000 C   0  0
    3.1740   -0.9020    0.0000 C   0  0
    3.8880   -1.3150    0.0000 C   0  0  1  0  0  0
    4.6030   -0.9020    0.0000 C   0  0
    4.6030   -0.0770    0.0000 O   0  0
    5.3170   -1.3150    0.0000 O   0  0
    3.8880   -2.1400    0.0000 N   0  0
   -1.8280    0.3350    0.0000 C   0  0
   -1.8280    1.1600    0.0000 C   0  0  1  0  0  0
   -2.5420    1.5730    0.0000 C   0  0
   -3.2560    1.1600    0.0000 O   0  0
   -2.5420    2.3980    0.0000 O   0  0
   -1.1130    1.5730    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  6 15  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  1
 11 12  2  0
 11 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  1
 20 21  2  0
 20 22  1  0
 24 25  1  0
 25 26  1  0
 25 29  1  1
 26 27  2  0
 26 28  1  0
M  CHG  2   6   1  13  -1
M  END
> <Synonyms>
Deoxypyridinoline

> <Source_Id>
HMDB00569

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxypyridinoline

> <Canonical_Smiles>
N[C@@H](CCCC[n+]1cc(O)c(C[C@H](N)C(=O)O)c(CC[C@H](N)C(=O)[O-])c1)C(=O)O

> <MMDid>
12146

> <Molecular_Formula>
C18H28N4O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.195801

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
   -1.7810   -1.9070    0.0000 C   0  0
   -1.2200   -2.4590    0.0000 C   0  0
   -0.4620   -2.0420    0.0000 C   0  0
   -0.5860   -1.2820    0.0000 N   0  0
   -1.4070   -1.1430    0.0000 C   0  0
   -1.1970    1.6110    0.0000 C   0  0
   -1.7770    1.0210    0.0000 C   0  0
   -1.4200    0.3210    0.0000 C   0  0
   -0.6300    0.4740    0.0000 N   0  0
   -0.4620    1.2660    0.0000 C   0  0
   -1.7940   -0.4440    0.0000 C   0  0
    2.2920    1.1150    0.0000 C   0  0
    1.7310    1.6660    0.0000 C   0  0
    0.9730    1.2790    0.0000 C   0  0
    1.1260    0.4600    0.0000 N   0  0
    1.8890    0.3500    0.0000 C   0  0
    0.2670    1.6530    0.0000 C   0  0
    1.7670   -2.4330    0.0000 C   0  0
    2.3180   -1.8720    0.0000 C   0  0
    1.9300   -1.0840    0.0000 C   0  0
    1.1120   -1.2670    0.0000 N   0  0
    0.9730   -2.0590    0.0000 C   0  0
    0.2730   -2.4460    0.0000 C   0  0
    2.3050   -0.3780    0.0000 C   0  0
    1.8560    2.4820    0.0000 C   0  0
    2.6250    2.7810    0.0000 C   0  0
    2.7500    3.5960    0.0000 C   0  0
    2.1060    4.1120    0.0000 O   0  0
    3.5180    3.8960    0.0000 O   0  0
    3.1320   -2.0030    0.0000 C   0  0
   -2.8800   -2.8200    0.0000 C   0  0
   -3.6930   -2.9600    0.0000 C   0  0
   -3.9790   -3.7330    0.0000 O   0  0
   -4.2200   -2.3250    0.0000 O   0  0
    1.9120   -3.2450    0.0000 C   0  0
    1.2810   -3.7770    0.0000 C   0  0
    1.4270   -4.5890    0.0000 C   0  0
    2.2030   -4.8690    0.0000 O   0  0
    0.7960   -5.1210    0.0000 O   0  0
   -1.3420    2.4230    0.0000 C   0  0
   -0.7120    2.9560    0.0000 C   0  0
   -0.8580    3.7680    0.0000 C   0  0
   -1.6340    4.0470    0.0000 O   0  0
   -0.2280    4.3000    0.0000 O   0  0
   -2.5930    1.1460    0.0000 C   0  0
   -2.5940   -2.0460    0.0000 C   0  0
    3.1070    1.2420    0.0000 C   0  0
   -1.3320   -3.2760    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 46  1  0
  2  3  1  0
  2 48  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 40  1  0
  7  8  1  0
  7 45  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 47  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 35  1  0
 19 20  2  0
 19 30  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 31 32  1  0
 31 46  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <Synonyms>
Coproporphyrin III

> <Source_Id>
HMDB00570

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Coproporphyrin III

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(C)c4CCC(=O)O)C(=C3CCC(=O)O)C

> <MMDid>
12147

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910592D

 37 37  0  0  1  0            999 V2000
    3.0970   -4.4580    0.0000 O   0  0
    6.6700    1.7290    0.0000 O   0  0
    0.9540    1.7290    0.0000 O   0  0
    1.6680   -4.4580    0.0000 O   0  0
    7.3840    0.4920    0.0000 O   0  0
    1.6680    2.9660    0.0000 O   0  0
   10.2420   -1.9840    0.0000 O   0  0
    9.5280   -0.7460    0.0000 O   0  0
    5.2410   -1.5710    0.0000 N   0  3
    1.6680   -2.8080    0.0000 N   0  0
    5.9550   -0.3340    0.0000 N   0  0
    3.0970    2.1420    0.0000 N   0  0
    8.8130   -2.8080    0.0000 N   0  0
    3.8120   -0.7460    0.0000 C   0  0
    3.8120   -1.5710    0.0000 C   0  0
    4.5260   -0.3340    0.0000 C   0  0
    3.0970   -0.3340    0.0000 C   0  0
    3.0970   -1.9840    0.0000 C   0  0
    4.5260    0.4920    0.0000 C   0  0
    5.9550   -1.9840    0.0000 C   0  0
    3.0970    0.4920    0.0000 C   0  0
    4.5260   -1.9840    0.0000 C   0  0
    5.2410   -0.7460    0.0000 C   0  0
    6.6700   -1.5710    0.0000 C   0  0
    3.0970   -2.8080    0.0000 C   0  0
    5.2410    0.9040    0.0000 C   0  0
    2.3830    0.9040    0.0000 C   0  0
    7.3840   -1.9840    0.0000 C   0  0
    2.3830   -3.2210    0.0000 C   0  0
    5.9550    0.4920    0.0000 C   0  0
    8.0980   -1.5710    0.0000 C   0  0
    2.3830    1.7290    0.0000 C   0  0
    8.8130   -1.9840    0.0000 C   0  0
    2.3830   -4.0460    0.0000 C   0  0
    6.6700    0.9040    0.0000 C   0  0
    1.6680    2.1420    0.0000 C   0  0
    9.5280   -1.5710    0.0000 C   0  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 34  2  0
  5 35  2  0
  6 36  2  0
  7 37  1  0
  8 37  2  0
  9 20  1  0
  9 22  2  0
  9 23  1  0
 10 29  1  0
 11 30  1  0
 12 32  1  0
 13 33  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 22  1  0
 16 19  1  0
 16 23  2  0
 17 21  1  0
 18 25  1  0
 19 26  1  0
 20 24  1  0
 21 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 32  1  0
 28 31  1  0
 29 34  1  0
 30 35  1  0
 31 33  1  0
 32 36  1  0
 33 37  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
Desmosine

> <Source_Id>
HMDB00572

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Desmosine

> <Canonical_Smiles>
NC(CCCC[n+]1cc(CCC(N)C(=O)O)c(CCCC(N)C(=O)O)c(CCC(N)C(=O)O)c1)C(=O)O

> <MMDid>
12148

> <Molecular_Formula>
C24H40N5O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
526.288239

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    1.3480   -2.0200    0.0000 C   0  0
    2.0620   -0.7830    0.0000 N   0  0
    2.0620   -1.6080    0.0000 C   0  0
    2.7770   -2.0200    0.0000 C   0  0
    3.4910   -1.6080    0.0000 C   0  0
    4.2060   -2.0200    0.0000 S   0  0
    4.9200   -1.6080    0.0000 S   0  0
    5.6350   -2.0200    0.0000 C   0  0
    6.3490   -1.6080    0.0000 C   0  0
    7.0640   -2.0200    0.0000 C   0  0
    7.0640   -2.8450    0.0000 N   0  0
    7.7780   -1.6080    0.0000 C   0  0
    0.6340   -1.6080    0.0000 O   0  0
    1.3480   -2.8450    0.0000 O   0  0
    7.7780   -0.7830    0.0000 O   0  0
    8.4930   -2.0200    0.0000 O   0  0
  1  3  1  0
  1 13  2  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 15  2  0
 12 16  1  0
M  END
> <Synonyms>
DL-Homocystine

> <Source_Id>
HMDB00575

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DL-Homocystine

> <Canonical_Smiles>
NC(CCSSCCC(N)C(=O)O)C(=O)O

> <MMDid>
12149

> <Molecular_Formula>
C8H16N2O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.05515

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    2.6880   -0.8410    0.0000 C   0  0
    1.9730   -1.2540    0.0000 C   0  0
    1.2590   -0.8410    0.0000 C   0  0
    2.6880   -0.0160    0.0000 O   0  0
    3.4020   -1.2540    0.0000 O   0  0
    0.5440   -1.2540    0.0000 O   0  0
    1.2590   -0.0160    0.0000 O   0  0
    4.1170   -0.8410    0.0000 C   0  0
    4.8310   -1.2540    0.0000 C   0  0
  1  2  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  3  6  2  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
M  END
> <Synonyms>
Monoethyl malonic acid

> <Source_Id>
HMDB00576

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monoethyl malonic acid

> <Canonical_Smiles>
CCOC(=O)CC(=O)O

> <MMDid>
12150

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    8.3650   -9.2010    0.0000 C   0  0  2  0  0  0
    7.5580   -9.3720    0.0000 C   0  0  1  0  0  0
    8.9170   -9.8140    0.0000 C   0  0
    7.3030  -10.1570    0.0000 C   0  0
    8.6620  -10.5980    0.0000 C   0  0
    7.8550  -10.7700    0.0000 C   0  0  2  0  0  0
    8.0680   -7.8030    0.0000 C   0  0  2  0  0  0
    7.2600   -7.9750    0.0000 C   0  0
    8.6200   -8.4160    0.0000 C   0  0  2  0  0  0
    7.0060   -8.7590    0.0000 C   0  0
    9.1290   -6.8470    0.0000 C   0  0  2  0  0  0
    8.3220   -7.0180    0.0000 C   0  0  1  0  0  0
    9.6820   -7.4600    0.0000 C   0  0
    9.4260   -8.2450    0.0000 C   0  0
    9.2160   -6.0260    0.0000 C   0  0  2  0  0  0
    8.4620   -5.6910    0.0000 C   0  0
    7.9100   -6.3040    0.0000 C   0  0
    9.9300   -5.6140    0.0000 C   0  0  2  0  0  0
    9.9300   -4.7890    0.0000 C   0  0
   10.6450   -6.0260    0.0000 C   0  0
   11.3590   -5.6140    0.0000 C   0  0
   12.0740   -6.0260    0.0000 C   0  0
   12.7880   -5.6140    0.0000 C   0  0
   12.7880   -4.7890    0.0000 C   0  0
   13.5020   -6.0260    0.0000 C   0  0
    9.1720   -9.0290    0.0000 C   0  0
    7.6000  -11.5550    0.0000 O   0  0
    9.9140   -6.5920    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  9  1  0
  1 26  1  6
  2  4  1  0
  2 10  1  1
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6 27  1  6
  7  8  1  1
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 14  1  6
 11 12  1  0
 11 13  1  1
 11 15  1  0
 11 28  1  6
 12 17  1  6
 13 14  1  0
 15 16  1  6
 15 18  1  0
 16 17  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Synonyms>
5beta-Coprostanol
LMST01010078

> <Source_Id>
HMDB00577
LMST01010078

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5beta-Coprostanol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12151

> <Molecular_Formula>
C27H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.370515

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
   -2.0570   -2.2980    0.0000 C   0  0
   -1.4960   -2.8500    0.0000 C   0  0
   -0.7380   -2.4330    0.0000 C   0  0
   -0.8620   -1.6730    0.0000 N   0  0
   -1.6830   -1.5340    0.0000 C   0  0
   -1.4730    1.2200    0.0000 C   0  0
   -2.0530    0.6290    0.0000 C   0  0
   -1.6960   -0.0700    0.0000 C   0  0
   -0.9070    0.0830    0.0000 N   0  0
   -0.7380    0.8750    0.0000 C   0  0
   -2.0700   -0.8350    0.0000 C   0  0
    2.0160    0.7240    0.0000 C   0  0
    1.4550    1.2750    0.0000 C   0  0
    0.6970    0.8880    0.0000 C   0  0
    0.8500    0.0690    0.0000 N   0  0
    1.6120   -0.0410    0.0000 C   0  0
   -0.0090    1.2620    0.0000 C   0  0
    1.4900   -2.8240    0.0000 C   0  0
    2.0420   -2.2630    0.0000 C   0  0
    1.6540   -1.4760    0.0000 C   0  0
    0.8360   -1.6580    0.0000 N   0  0
    0.6970   -2.4500    0.0000 C   0  0
   -0.0030   -2.8370    0.0000 C   0  0
    2.0290   -0.7700    0.0000 C   0  0
    1.5800    2.0900    0.0000 C   0  0
    2.3480    2.3900    0.0000 C   0  0
    2.4730    3.2050    0.0000 C   0  0
    1.8300    3.7210    0.0000 O   0  0
    3.2420    3.5050    0.0000 O   0  0
   -1.6190    2.0320    0.0000 C   0  0
   -0.9880    2.5640    0.0000 C   0  0
   -1.1340    3.3760    0.0000 C   0  0
   -1.9100    3.6560    0.0000 O   0  0
   -0.5040    3.9090    0.0000 O   0  0
   -2.8690    0.7540    0.0000 C   0  0
   -2.8700   -2.4380    0.0000 C   0  0
    2.8310    0.8500    0.0000 C   0  0
    1.6360   -3.6360    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 36  1  0
  2  3  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 30  1  0
  7  8  1  0
  7 35  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 37  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 38  1  0
 19 20  2  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <Synonyms>
Deuteroporphyrin IX

> <Source_Id>
HMDB00579

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deuteroporphyrin IX

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc4C)cc5[nH]c(cc5C)cc1n2)C(=C3CCC(=O)O)C

> <MMDid>
12152

> <Molecular_Formula>
C30H30N4O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.226706

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
    3.7370    1.1030    0.0000 S   0  0
    3.0220   -1.7850    0.0000 O   0  0
    5.1660   -0.5470    0.0000 O   0  0
    2.3080   -0.5470    0.0000 O   0  0
    3.0220   -0.1350    0.0000 O   0  0
    4.4510    0.6900    0.0000 O   0  0
    1.5930   -2.6100    0.0000 O   0  0
    0.1640   -1.7850    0.0000 O   0  0
    5.8800   -1.7850    0.0000 O   0  0
    0.1640   -0.1350    0.0000 O   0  0
    0.8790    1.1030    0.0000 O   0  0
    2.3080    1.1030    0.0000 O   0  0
    5.8800   -2.6100    0.0000 O   0  0
    4.1490    1.8170    0.0000 O   0  0
    3.0220    1.5150    0.0000 O   0  0
    3.3240    0.3880    0.0000 O   0  0
    4.4510   -2.6100    0.0000 N   0  0
    3.7370   -1.3720    0.0000 C   0  0  2  0  0  0
    4.4510   -1.7850    0.0000 C   0  0  2  0  0  0
    3.7370   -0.5470    0.0000 C   0  0  2  0  0  0
    2.3080   -1.3720    0.0000 C   0  0  2  0  0  0
    1.5930   -1.7850    0.0000 C   0  0  1  0  0  0
    0.8790   -1.3720    0.0000 C   0  0  2  0  0  0
    5.1660   -1.3720    0.0000 C   0  0  1  0  0  0
    4.4510   -0.1350    0.0000 C   0  0  2  0  0  0
    0.8790   -0.5470    0.0000 C   0  0  1  0  0  0
    1.5930   -0.1350    0.0000 C   0  0  1  0  0  0
    1.5930    0.6900    0.0000 C   0  0
    5.1660   -3.0220    0.0000 C   0  0
    5.1660   -3.8470    0.0000 C   0  0
  1  6  1  0
  1 14  1  0
  1 15  2  0
  1 16  2  0
 18  2  1  1
 21  2  1  1
  3 24  1  0
  3 25  1  0
  4 21  1  0
  4 27  1  0
 20  5  1  1
 25  6  1  1
 22  7  1  6
 23  8  1  1
 24  9  1  1
 26 10  1  6
 11 28  1  0
 12 28  2  0
 13 29  2  0
 19 17  1  6
 17 29  1  0
 18 19  1  0
 18 20  1  0
 19 24  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  1
 29 30  1  0
M  END
> <Synonyms>
Chondroitin sulfate

> <Source_Id>
HMDB00580

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chondroitin sulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
12153

> <Molecular_Formula>
C13H21NO15S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.063195

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    2.3270   -1.0330    0.0000 I   0  0
    5.1840   -1.0330    0.0000 I   0  0
    3.7560   -1.8580    0.0000 O   0  0
    2.3270    0.6170    0.0000 O   0  0
    1.6120    1.8540    0.0000 O   0  0
    6.6140   -3.5080    0.0000 O   0  0
    3.0410    2.6790    0.0000 N   0  0
    3.7560    1.4420    0.0000 C   0  0
    3.0410    1.8540    0.0000 C   0  0
    3.7560    0.6170    0.0000 C   0  0
    4.4700    0.2040    0.0000 C   0  0
    3.0410    0.2040    0.0000 C   0  0
    3.7560   -1.0330    0.0000 C   0  0
    3.0410   -0.6210    0.0000 C   0  0
    4.4700   -0.6210    0.0000 C   0  0
    2.3270    1.4420    0.0000 C   0  0
    4.4700   -2.2710    0.0000 C   0  0
    5.1840   -1.8580    0.0000 C   0  0
    4.4700   -3.0960    0.0000 C   0  0
    5.8990   -2.2710    0.0000 C   0  0
    5.1840   -3.5080    0.0000 C   0  0
    5.8990   -3.0960    0.0000 C   0  0
  1 14  1  0
  2 15  1  0
  3 13  1  0
  3 17  1  0
  4 16  1  0
  5 16  2  0
  6 22  1  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 10 11  2  0
 10 12  1  0
 11 15  1  0
 12 14  2  0
 13 14  1  0
 13 15  2  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Synonyms>
3,5-Diiodothyronine
3,5-Diiodo-L-thyronine

> <Source_Id>
HMDB00582
HMDB00627

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,5-Diiodothyronine

> <Canonical_Smiles>
NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O

> <MMDid>
12154

> <Molecular_Formula>
C15H13I2NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.893395

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    2.8060    2.8320    0.0000 O   0  0
    2.0920    4.0690    0.0000 N   0  0
   10.6650    4.0690    0.0000 C   0  0
    9.9510    3.6570    0.0000 C   0  0
   11.3800    3.6570    0.0000 C   0  0
    9.2360    4.0690    0.0000 C   0  0
   12.0940    4.0690    0.0000 C   0  0
    8.5220    3.6570    0.0000 C   0  0
   12.8090    3.6570    0.0000 C   0  0
    7.8080    4.0690    0.0000 C   0  0
   13.5230    4.0690    0.0000 C   0  0
    7.0930    3.6570    0.0000 C   0  0
   14.2380    3.6570    0.0000 C   0  0
    6.3790    4.0690    0.0000 C   0  0
   14.9520    4.0690    0.0000 C   0  0
    5.6640    3.6570    0.0000 C   0  0
   15.6670    3.6570    0.0000 C   0  0
    4.9500    4.0690    0.0000 C   0  0
   16.3810    4.0690    0.0000 C   0  0
    4.2350    3.6570    0.0000 C   0  0
   17.0960    3.6570    0.0000 C   0  0
    3.5210    4.0690    0.0000 C   0  0
   17.8100    4.0690    0.0000 C   0  0
    2.8060    3.6570    0.0000 C   0  0
  1 24  2  0
  2 24  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Synonyms>
Docosanamide

> <Source_Id>
HMDB00583

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Docosanamide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N

> <MMDid>
12155

> <Molecular_Formula>
C22H45NO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.350114

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
    5.4690   -0.0020    0.0000 O   0  0
    4.7550   -2.0650    0.0000 O   0  0
    6.8980   -0.0020    0.0000 O   0  0
    4.0400   -0.8280    0.0000 O   0  0
    6.8980   -0.8280    0.0000 O   0  0
    6.8980   -2.4780    0.0000 O   0  0
    5.4690    1.6480    0.0000 O   0  0
    6.8980    2.4720    0.0000 O   0  0
    8.3270    1.6480    0.0000 O   0  0
    4.7550   -3.7150    0.0000 O   0  0
    9.0420    0.4100    0.0000 O   0  0
    0.4680    0.4100    0.0000 O   0  0
    1.1820   -0.8280    0.0000 O   0  0
    4.7550    1.2350    0.0000 N   0  0
    1.8970    1.2350    0.0000 N   0  0
    5.4690   -0.8280    0.0000 C   0  0  2  0  0  0
    6.1840   -1.2400    0.0000 C   0  0  2  0  0  0
    4.7550   -1.2400    0.0000 C   0  0  1  0  0  0
    6.1840   -2.0650    0.0000 C   0  0  2  0  0  0
    6.1840    0.4100    0.0000 C   0  0  1  0  0  0
    5.4690   -2.4780    0.0000 C   0  0  1  0  0  0
    6.1840    1.2350    0.0000 C   0  0  1  0  0  0
    6.8980    1.6480    0.0000 C   0  0
    7.6130    1.2350    0.0000 C   0  0  1  0  0  0
    7.6130    0.4100    0.0000 C   0  0  1  0  0  0
    5.4690   -3.3020    0.0000 C   0  0
    4.0400   -0.0020    0.0000 C   0  0
    8.3270   -0.0020    0.0000 C   0  0
    3.3260    0.4100    0.0000 C   0  0
    4.7550    0.4100    0.0000 C   0  0
    2.6110   -0.0020    0.0000 C   0  0
    1.8970    0.4100    0.0000 C   0  0  1  0  0  0
    1.1820   -0.0020    0.0000 C   0  0
 16  1  1  6
 20  1  1  6
  2 18  1  0
  2 21  1  0
  3 20  1  0
  3 25  1  0
 18  4  1  1
  4 27  1  0
 17  5  1  1
 19  6  1  1
 22  7  1  6
  8 23  1  0
 24  9  1  6
 10 26  1  0
 11 28  1  0
 12 33  1  0
 13 33  2  0
 14 30  1  0
 32 15  1  1
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 21  1  0
 20 22  1  0
 21 26  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  1
 27 29  1  0
 27 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
Glucosylgalactosyl hydroxylysine

> <Source_Id>
HMDB00585

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylgalactosyl hydroxylysine

> <Canonical_Smiles>
NCC(CC[C@H](N)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O

> <MMDid>
12156

> <Molecular_Formula>
C18H34N2O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.206093

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.3340   -5.8930    0.0000 C   0  0
    6.0480   -5.4800    0.0000 C   0  0
    6.7630   -5.8930    0.0000 N   0  0
    7.4770   -5.4800    0.0000 C   0  0
    8.1920   -5.8930    0.0000 C   0  0
    8.9060   -5.4800    0.0000 C   0  0
    9.6200   -5.8930    0.0000 C   0  0
   10.3350   -5.4800    0.0000 C   0  0
    7.4770   -4.6550    0.0000 O   0  0
    4.6190   -5.4800    0.0000 O   0  0
    5.3340   -6.7180    0.0000 O   0  0
   10.3350   -4.6550    0.0000 O   0  0
   11.0490   -5.8930    0.0000 O   0  0
  1  2  1  0
  1 10  2  0
  1 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 12  2  0
  8 13  1  0
M  END
> <Synonyms>
Glutarylglycine

> <Source_Id>
HMDB00590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glutarylglycine

> <Canonical_Smiles>
OC(=O)CCCC(=O)NCC(=O)O

> <MMDid>
12157

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    6.8930   -0.0910    0.0000 S   0  0
    4.7500    1.1470    0.0000 O   0  0
    4.0350   -0.9160    0.0000 O   0  0
    2.6060   -0.0910    0.0000 O   0  0
    4.0350    2.3840    0.0000 O   0  0
    6.1790    0.3220    0.0000 O   0  0
    7.3060    0.6240    0.0000 O   0  0
    7.6080   -0.5030    0.0000 O   0  0
    6.4810   -0.8050    0.0000 O   0  0
    2.6060    1.5590    0.0000 N   0  0
    3.3210    0.3220    0.0000 C   0  0  1  0  0  0
    4.0350   -0.0910    0.0000 C   0  0  1  0  0  0
    3.3210    1.1470    0.0000 C   0  0  2  0  0  0
    4.7500    0.3220    0.0000 C   0  0  1  0  0  0
    4.0350    1.5590    0.0000 C   0  0  1  0  0  0
    5.4640   -0.0910    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  1  9  2  0
  2 14  1  0
  2 15  1  0
 12  3  1  1
 11  4  1  6
 15  5  1  6
  6 16  1  0
 13 10  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  6
M  END
> <Synonyms>
Glucosamine 6-sulfate

> <Source_Id>
HMDB00592

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosamine 6-sulfate

> <Canonical_Smiles>
N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

> <MMDid>
12158

> <Molecular_Formula>
C6H13NO8S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.03619

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
    4.6560   -9.5170    0.0000 C   0  0
    3.9420   -9.1040    0.0000 C   0  0
    3.9420   -8.2800    0.0000 C   0  0
    3.2270   -7.8670    0.0000 C   0  0
    3.2270   -7.0420    0.0000 C   0  0
    2.5130   -6.6300    0.0000 C   0  0
    2.5130   -5.8040    0.0000 C   0  0
    1.7980   -5.3920    0.0000 C   0  0
    1.7980   -4.5670    0.0000 C   0  0
    2.5130   -4.1540    0.0000 C   0  0
    3.2270   -4.5670    0.0000 C   0  0
    3.9420   -4.1540    0.0000 C   0  0
    4.6560   -4.5670    0.0000 C   0  0
    5.3710   -4.1540    0.0000 C   0  0
    6.0850   -4.5670    0.0000 C   0  0
    6.8000   -4.1540    0.0000 C   0  0
    7.5140   -4.5670    0.0000 C   0  0
    8.2280   -4.1540    0.0000 C   0  0
    8.2280   -3.3300    0.0000 O   0  0
    8.9430   -4.5670    0.0000 O   0  0
    9.6570   -4.1540    0.0000 C   0  0
   10.3720   -4.5670    0.0000 C   0  0
   10.3720   -5.3920    0.0000 C   0  0
    9.6570   -5.8040    0.0000 O   0  0
    9.6570   -6.6300    0.0000 P   0  0
   10.4820   -6.6300    0.0000 O   0  0
    8.8320   -6.6300    0.0000 O   0  5
    9.6570   -7.4540    0.0000 O   0  0
    8.9430   -7.8670    0.0000 C   0  0
    8.9430   -8.6920    0.0000 C   0  0
    8.2280   -9.1040    0.0000 N   0  3
    7.8160   -8.3900    0.0000 C   0  0
    8.6410   -9.8190    0.0000 C   0  0
    7.5140   -9.5170    0.0000 C   0  0
   11.0860   -4.1540    0.0000 O   0  0
   11.8010   -4.5670    0.0000 C   0  0
   11.8010   -5.3920    0.0000 O   0  0
   12.5150   -4.1540    0.0000 C   0  0
   13.2300   -4.5670    0.0000 C   0  0
   13.9440   -4.1540    0.0000 C   0  0
   14.6590   -4.5670    0.0000 C   0  0
   15.3730   -4.1540    0.0000 C   0  0
   16.0880   -4.5670    0.0000 C   0  0
   16.8020   -4.1540    0.0000 C   0  0
   17.5170   -4.5670    0.0000 C   0  0
   17.5170   -5.3920    0.0000 C   0  0
   16.8020   -5.8040    0.0000 C   0  0
   16.0880   -5.3920    0.0000 C   0  0
   15.3730   -5.8040    0.0000 C   0  0
   14.6590   -5.3920    0.0000 C   0  0
   13.9440   -5.8040    0.0000 C   0  0
   13.2300   -5.3920    0.0000 C   0  0
   12.5150   -5.8040    0.0000 C   0  0
   12.5150   -6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  27  -1  31   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:1(9Z))
LMGP01010892

> <Source_Id>
HMDB00593
LMGP01010892

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
12159

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    4.1400    1.1260    0.0000 O   0  0
    1.2820    0.3010    0.0000 O   0  0
    1.9960   -0.9360    0.0000 O   0  0
    6.9980    1.1260    0.0000 O   0  0
    7.7120   -0.1110    0.0000 O   0  0
    3.4250   -0.1110    0.0000 N   0  0
    6.2830   -0.9360    0.0000 N   0  0
    2.7110    0.3010    0.0000 C   0  0  1  0  0  0
    2.7110    1.1260    0.0000 C   0  0
    5.5690    0.3010    0.0000 C   0  0
    4.8540   -0.1110    0.0000 C   0  0
    6.2830   -0.1110    0.0000 C   0  0  1  0  0  0
    4.1400    0.3010    0.0000 C   0  0
    1.9960    1.5390    0.0000 C   0  0
    1.9960   -0.1110    0.0000 C   0  0
    1.2820    1.1260    0.0000 C   0  0
    1.9960    2.3640    0.0000 C   0  0
    6.9980    0.3010    0.0000 C   0  0
    0.5680    1.5390    0.0000 C   0  0
    1.2820    2.7760    0.0000 C   0  0
    0.5680    2.3640    0.0000 C   0  0
  1 13  2  0
  2 15  1  0
  3 15  2  0
  4 18  1  0
  5 18  2  0
  8  6  1  6
  6 13  1  0
 12  7  1  1
  8  9  1  0
  8 15  1  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 18  1  0
 14 16  2  0
 14 17  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
Glutamylphenylalanine

> <Source_Id>
HMDB00594

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glutamylphenylalanine

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O

> <MMDid>
12160

> <Molecular_Formula>
C14H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.121573

$$$$

  SciTegic01210910592D

 32 32  0  0  1  0            999 V2000
   -4.2870   -3.2230    0.0000 O   0  0
   -3.5720   -2.8100    0.0000 C   0  0
   -2.8580   -3.2230    0.0000 C   0  0
   -2.8580   -4.0480    0.0000 N   0  0
   -2.1430   -2.8100    0.0000 C   0  0
   -2.1430   -1.9850    0.0000 O   0  0
   -1.4290   -3.2230    0.0000 C   0  0
   -0.7140   -2.8100    0.0000 C   0  0
    0.0000   -3.2230    0.0000 C   0  0
    0.7140   -2.8100    0.0000 C   0  0
    1.4290   -3.2230    0.0000 C   0  0
    2.1430   -2.8100    0.0000 C   0  0
    2.8580   -3.2230    0.0000 C   0  0
    3.5720   -2.8100    0.0000 C   0  0
    4.2870   -3.2230    0.0000 C   0  0
    5.0010   -2.8100    0.0000 C   0  0
    5.7160   -3.2230    0.0000 C   0  0
    6.4300   -2.8100    0.0000 C   0  0
    7.1450   -3.2230    0.0000 C   0  0
    7.8590   -2.8100    0.0000 C   0  0
    8.5740   -3.2230    0.0000 C   0  0
   -5.0010   -2.8100    0.0000 C   0  0
   -5.7160   -3.2230    0.0000 C   0  0  2  0  0  0
   -5.7160   -4.0480    0.0000 O   0  0
   -6.4300   -2.8100    0.0000 C   0  0  1  0  0  0
   -7.1450   -3.2230    0.0000 O   0  0
   -6.4300   -1.9850    0.0000 C   0  0  2  0  0  0
   -7.1450   -1.5730    0.0000 O   0  0
   -5.7160   -1.5730    0.0000 C   0  0  2  0  0  0
   -5.0010   -1.9850    0.0000 O   0  0
   -5.7160   -0.7480    0.0000 C   0  0
   -5.0010   -0.3350    0.0000 O   0  0
  1  2  1  0
  1 22  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 30  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  1
 31 32  1  0
M  END
> <Synonyms>
Glucosylsphingosine

> <Source_Id>
HMDB00596

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
12161

> <Molecular_Formula>
C24H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.335254

$$$$

  SciTegic01210910592D

 87 90  0  0  1  0            999 V2000
   10.0410   -3.2060    0.0000 O   0  0
    7.1830   -1.5560    0.0000 O   0  0
    7.1830    1.7440    0.0000 O   0  0
    8.6120    4.2190    0.0000 O   0  0
   10.7560   -4.4440    0.0000 O   0  0
    6.4690   -2.7940    0.0000 O   0  0
    9.3260    0.5060    0.0000 O   0  0
    5.0400    4.6310    0.0000 O   0  0
   10.7560    2.1560    0.0000 O   0  0
   10.0410   -1.5560    0.0000 O   0  0
    5.7540   -0.7310    0.0000 O   0  0
    8.6120    5.8690    0.0000 O   0  0
    5.7540    5.8690    0.0000 O   0  0
   10.0410    3.3940    0.0000 O   0  0
    8.6120   -0.7310    0.0000 O   0  0
    5.7540    0.9190    0.0000 O   0  0
    7.1830    6.6940    0.0000 O   0  0
    8.6120   -3.2060    0.0000 O   0  0
    7.8980   -0.3190    0.0000 O   0  0
    7.1830    4.2190    0.0000 O   0  0
    8.6120    1.7440    0.0000 O   0  0
   12.8990   -4.0310    0.0000 O   0  0
    6.4690    2.1560    0.0000 O   0  0
   12.1840   -2.7940    0.0000 N   0  0
    7.1830    3.3940    0.0000 N   0  0
   11.4700   -3.2060    0.0000 C   0  0
   11.4700   -4.0310    0.0000 C   0  0
   10.7560   -2.7940    0.0000 C   0  0
   19.3290   -2.7940    0.0000 C   0  0
   18.6150   -3.2060    0.0000 C   0  0
   20.0440   -3.2060    0.0000 C   0  0
   17.9000   -2.7940    0.0000 C   0  0
   20.7580   -2.7940    0.0000 C   0  0
   15.0420   -9.3940    0.0000 C   0  0
   17.1860   -3.2060    0.0000 C   0  0
   14.3280   -8.9810    0.0000 C   0  0
   21.4720   -3.2060    0.0000 C   0  0
   15.0420  -10.2190    0.0000 C   0  0
   16.4710   -2.7940    0.0000 C   0  0
   14.3280   -8.1560    0.0000 C   0  0
   22.1870   -2.7940    0.0000 C   0  0
   15.7570  -10.6310    0.0000 C   0  0
   15.7570   -3.2060    0.0000 C   0  0
   13.6130   -7.7440    0.0000 C   0  0
   22.9020   -3.2060    0.0000 C   0  0
   15.7570  -11.4560    0.0000 C   0  0
   15.0420   -2.7940    0.0000 C   0  0
   13.6130   -6.9190    0.0000 C   0  0
   23.6160   -2.7940    0.0000 C   0  0
   16.4710  -11.8690    0.0000 C   0  0
   14.3280   -3.2060    0.0000 C   0  0
   12.8990   -6.5060    0.0000 C   0  0
   24.3300   -3.2060    0.0000 C   0  0
   16.4710  -12.6940    0.0000 C   0  0
    7.1830   -3.2060    0.0000 C   0  0
    8.6120    0.9190    0.0000 C   0  0
    5.7540    4.2190    0.0000 C   0  0
   10.0410    1.7440    0.0000 C   0  0
   13.6130   -2.7940    0.0000 C   0  0
   12.8990   -5.6810    0.0000 C   0  0
   25.0450   -2.7940    0.0000 C   0  0
   17.1860  -13.1060    0.0000 C   0  0
    5.7540    3.3940    0.0000 C   0  0
    9.3260   -2.7940    0.0000 C   0  0
    7.1830   -0.7310    0.0000 C   0  0  2  0  0  0
    7.8980    4.6310    0.0000 C   0  0  2  0  0  0
    7.8980    2.1560    0.0000 C   0  0  2  0  0  0
    7.8980   -2.7940    0.0000 C   0  0  2  0  0  0
    7.8980    0.5060    0.0000 C   0  0  2  0  0  0
    6.4690    4.6310    0.0000 C   0  0  2  0  0  0
    9.3260    2.1560    0.0000 C   0  0  2  0  0  0
    9.3260   -1.9690    0.0000 C   0  0  1  0  0  0
    6.4690   -0.3190    0.0000 C   0  0  1  0  0  0
    7.8980    5.4560    0.0000 C   0  0  1  0  0  0
    7.8980   -1.9690    0.0000 C   0  0  2  0  0  0
    7.1830    0.9190    0.0000 C   0  0  1  0  0  0
    6.4690    5.4560    0.0000 C   0  0  1  0  0  0
    9.3260    2.9810    0.0000 C   0  0  1  0  0  0
    8.6120   -1.5560    0.0000 C   0  0  2  0  0  0
    6.4690    0.5060    0.0000 C   0  0  2  0  0  0
    7.1830    5.8690    0.0000 C   0  0  2  0  0  0
    8.6120    3.3940    0.0000 C   0  0  1  0  0  0
    7.8980    2.9810    0.0000 C   0  0  1  0  0  0
   12.8990   -3.2060    0.0000 C   0  0
    6.4690    2.9810    0.0000 C   0  0
   12.1840   -4.4440    0.0000 C   0  0
   12.1840   -5.2690    0.0000 C   0  0
  1 28  1  0
  1 64  1  0
 65  2  1  1
 75  2  1  1
 67  3  1  1
 76  3  1  1
 66  4  1  6
 82  4  1  1
  5 27  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  0
 72 10  1  1
 73 11  1  6
 74 12  1  1
 77 13  1  6
 78 14  1  1
 79 15  1  6
 80 16  1  1
 81 17  1  6
 18 64  1  0
 18 68  1  0
 19 65  1  0
 19 69  1  0
 20 66  1  0
 20 70  1  0
 21 67  1  0
 21 71  1  0
 22 84  2  0
 23 85  2  0
 24 26  1  0
 24 84  1  0
 83 25  1  6
 25 85  1  0
 26 27  1  0
 26 28  1  0
 27 86  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 35  1  0
 33 37  1  0
 34 36  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 43 47  1  0
 44 48  1  0
 45 49  1  0
 46 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 51 59  1  0
 52 60  1  0
 53 61  1  0
 54 62  1  0
 68 55  1  6
 69 56  1  1
 70 57  1  6
 71 58  1  1
 59 84  1  0
 60 87  1  0
 63 85  1  0
 64 72  1  0
 65 73  1  0
 66 74  1  0
 67 83  1  0
 68 75  1  0
 69 76  1  0
 70 77  1  0
 71 78  1  0
 72 79  1  0
 73 80  1  0
 74 81  1  0
 75 79  1  0
 76 80  1  0
 77 81  1  0
 78 82  1  0
 82 83  1  0
 86 87  2  0
M  END
> <Synonyms>
Ganglioside GA1

> <Source_Id>
HMDB00597

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C\C
CCCCCCCCCCCC

> <MMDid>
12162

> <Molecular_Formula>
C62H114N2O23

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1254.781243

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    9.9080  -12.8790    0.0000 S   0  6
M  CHG  1   1  -2
M  END
> <Synonyms>
Sulfide
S2-

> <Source_Id>
HMDB00598
CPD-7046

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sulfide

> <Canonical_Smiles>
[S-2]

> <MMDid>
12163

> <Molecular_Formula>
S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
31.970973

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Cr  0  0
M  END
> <Synonyms>
Chromium

> <Source_Id>
HMDB00599

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chromium

> <Canonical_Smiles>
[Cr]

> <MMDid>
12164

> <Molecular_Formula>
Cr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
51.9405119

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   -0.5200   -2.2310    0.0000 C   0  0
    0.1950   -0.9940    0.0000 N   0  0
    0.1950   -1.8190    0.0000 C   0  0  1  0  0  0
    0.9090   -2.2310    0.0000 C   0  0
    1.6240   -1.8190    0.0000 C   0  0
    2.3380   -2.2310    0.0000 C   0  0
    3.0530   -1.8190    0.0000 C   0  0
    3.7670   -2.2310    0.0000 N   0  0
   -1.2340   -1.8190    0.0000 O   0  0
   -0.5200   -3.0560    0.0000 O   0  0
   -0.5200   -0.5810    0.0000 O   0  0
    0.9090   -0.5810    0.0000 C   0  0
    0.9090    0.2440    0.0000 C   0  0  2  0  0  0
    0.1950    0.6560    0.0000 O   0  0
    1.6240    0.6560    0.0000 C   0  0  1  0  0  0
    1.6240    1.4810    0.0000 O   0  0
    2.3380    0.2440    0.0000 C   0  0  1  0  0  0
    3.0530    0.6560    0.0000 O   0  0
    2.3380   -0.5810    0.0000 C   0  0  2  0  0  0
    1.6240   -0.9940    0.0000 O   0  0
    3.0530   -0.9940    0.0000 C   0  0
    3.7670   -0.5810    0.0000 O   0  0
  1  3  1  0
  1  9  2  0
  1 10  1  0
  2  3  1  0
  2 11  1  0
  2 12  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  1
 21 22  1  0
M  END
> <Synonyms>
Galactosylhydroxylysine

> <Source_Id>
HMDB00600

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylhydroxylysine

> <Canonical_Smiles>
NCCCC[C@H](N(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
12165

> <Molecular_Formula>
C12H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.153268

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   -7.7740   -0.9500    0.0000 C   0  0  2  0  0  0
   -7.2220   -1.5630    0.0000 C   0  0
   -6.4140   -1.3910    0.0000 C   0  0
   -7.5190   -0.1650    0.0000 C   0  0
   -6.7120    0.0060    0.0000 C   0  0  1  0  0  0
   -6.4570    0.7910    0.0000 C   0  0
   -5.6500    0.9620    0.0000 C   0  0  2  0  0  0
   -5.0980    0.3490    0.0000 C   0  0  1  0  0  0
   -4.2910    0.5210    0.0000 C   0  0  2  0  0  0
   -3.8780    1.2350    0.0000 C   0  0
   -3.0710    1.0640    0.0000 C   0  0
   -2.9850    0.2430    0.0000 C   0  0  2  0  0  0
   -2.2700   -0.1690    0.0000 C   0  0  1  0  0  0
   -1.5560    0.2430    0.0000 C   0  0
   -0.8420   -0.1690    0.0000 C   0  0
   -0.1270    0.2430    0.0000 C   0  0
    0.5870   -0.1690    0.0000 C   0  0
    1.3020    0.2430    0.0000 C   0  0
    0.5870   -0.9940    0.0000 C   0  0
   -2.2700   -0.9940    0.0000 C   0  0
   -3.7390   -0.0920    0.0000 C   0  0  2  0  0  0
   -3.1260   -0.6440    0.0000 C   0  0
   -3.9940   -0.8770    0.0000 C   0  0  2  0  0  0
   -4.8010   -1.0480    0.0000 C   0  0
   -5.3530   -0.4350    0.0000 C   0  0  2  0  0  0
   -6.1600   -0.6070    0.0000 C   0  0  1  0  0  0
   -5.6080   -1.2200    0.0000 C   0  0
    1.3020    1.0680    0.0000 O   0  0
    2.0160   -0.1690    0.0000 O   0  0
   -3.4420   -1.4900    0.0000 O   0  0
   -5.3950    1.7470    0.0000 O   0  0
   -8.5800   -1.1210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 32  1  1
  2  3  1  0
 26  3  1  1
  5  4  1  1
  5  6  1  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 31  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 28  2  0
 18 29  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 30  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
Coprocholic acid
LMST04030001

> <Source_Id>
HMDB00601
LMST04030001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Coprocholic acid

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12166

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   -0.6040   -2.7730    0.0000 C   0  0
    0.1100   -2.3600    0.0000 C   0  0
    0.1100   -1.5350    0.0000 C   0  0
    0.8250   -1.1230    0.0000 C   0  0
    1.5400   -1.5350    0.0000 C   0  0
    2.2540   -1.1230    0.0000 C   0  0
    2.9680   -1.5350    0.0000 C   0  0
    3.6830   -1.1230    0.0000 C   0  0
    4.3970   -1.5350    0.0000 C   0  0
    5.1120   -1.1230    0.0000 C   0  0
   -0.6040   -3.5980    0.0000 O   0  0
   -1.3180   -2.3600    0.0000 O   0  0
    5.1120   -0.2980    0.0000 O   0  0
    5.8260   -1.5350    0.0000 O   0  0
  1  2  1  0
  1 11  2  0
  1 12  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 13  2  0
 10 14  1  0
M  END
> <Synonyms>
Decenedioic acid
LMFA01170032

> <Source_Id>
HMDB00603
LMFA01170032

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Decenedioic acid

> <Canonical_Smiles>
OC(=O)CCCCCC\C=C\C(=O)O

> <MMDid>
12167

> <Molecular_Formula>
C10H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.10486

$$$$

  SciTegic01210910592D

 93 98  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  1
    8.0460    1.5610    0.0000 P   0  0
    5.3800    2.2260    0.0000 O   0  0
   12.2650   -3.2700    0.0000 O   0  0
   12.5580   -1.4460    0.0000 O   0  0
   18.5460   -4.0840    0.0000 O   0  0
    7.3500    3.0480    0.0000 O   0  0
   11.7590    2.2750    0.0000 O   0  0
   15.5400   -3.2890    0.0000 O   0  0
    7.2800    1.2550    0.0000 O   0  0
   16.9900    4.0190    0.0000 O   0  0
   20.4860   -2.5690    0.0000 O   0  0
    6.0810    0.1320    0.0000 O   0  0
    8.8120    1.8670    0.0000 O   0  0
    7.7400    2.3270    0.0000 O   0  0
    8.3530    0.7950    0.0000 O   0  0
   14.8510   -1.8160    0.0000 N   0  0
   14.5680   -0.2720    0.0000 N   0  5
   16.8300   -1.6640    0.0000 N   0  0
   16.4720    0.2870    0.0000 N   0  0
    5.7170    5.0020    0.0000 N   0  0
    5.6650    3.6680    0.0000 N   0  0
    0.4120   -7.2940    0.0000 N   0  0
   11.4460   -2.1000    0.0000 N   0  0
   11.2690   -0.8280    0.0000 N   0  0
   17.4680   -5.0210    0.0000 N   0  0
   10.8750    1.1530    0.0000 N   0  0
   15.9440   -4.6600    0.0000 N   0  0
   18.4180    3.9780    0.0000 N   0  0
   20.2970   -3.9860    0.0000 N   0  0
   14.0500   -1.6220    0.0000 C   0  0  1  0  0  0
   13.8060   -0.5870    0.0000 C   0  0
   13.6170   -2.3240    0.0000 C   0  0  2  0  0  0
   14.9140   -2.6380    0.0000 C   0  0
   13.2710    0.0420    0.0000 C   0  0  1  0  0  0
   14.5050    0.5500    0.0000 C   0  0
   13.7040    0.7440    0.0000 C   0  0  2  0  0  0
   14.1520   -2.9530    0.0000 C   0  0  1  0  0  0
   -0.4120   -7.2940    0.0000 C   0  5
   16.7200   -2.4820    0.0000 C   0  0
   16.2390    1.0790    0.0000 C   0  0
   17.2970    0.2640    0.0000 C   0  0
   17.6410   -1.5160    0.0000 C   0  0
   13.2350   -1.4900    0.0000 C   0  0
   15.7160   -2.8330    0.0000 C   0  0
   15.4140    1.1020    0.0000 C   0  0
   17.4640   -2.8390    0.0000 C   0  0  2  0  0  0
   17.5740    1.0410    0.0000 C   0  0
   16.9200    1.5450    0.0000 C   0  0  2  0  0  0
   18.0330   -2.2410    0.0000 C   0  0  2  0  0  0
   17.7500   -0.6980    0.0000 C   0  0
   12.8700   -1.9760    0.0000 C   0  0
    4.9230    4.7780    0.0000 C   0  0
   12.9320   -2.7830    0.0000 C   0  0
    6.1760    4.3160    0.0000 C   0  0
   12.4480   -0.0210    0.0000 C   0  0
   13.0550    1.2550    0.0000 C   0  0
   13.9580   -3.7550    0.0000 C   0  0
   13.8040    1.5630    0.0000 C   0  0
   15.7570   -3.6570    0.0000 C   0  0
   17.1960   -3.6190    0.0000 C   0  0
    4.8910    3.9530    0.0000 C   0  0
   15.2030    1.9000    0.0000 C   0  0
   16.9430    2.3690    0.0000 C   0  0
   18.8510   -2.3510    0.0000 C   0  0
   17.9920   -3.4720    0.0000 C   0  0
   18.3770    0.8550    0.0000 C   0  0
   18.1490    1.6320    0.0000 C   0  0
    4.2250    5.2180    0.0000 C   0  0
   12.1940   -2.4490    0.0000 C   0  0
   12.2890    0.9480    0.0000 C   0  0
   14.5550   -4.3240    0.0000 C   0  0
   12.0920   -0.7650    0.0000 C   0  0
    5.8900    2.8740    0.0000 C   0  0  2  0  0  0
   17.6690    2.7620    0.0000 C   0  0
    4.1610    3.5690    0.0000 C   0  0
   19.1650   -3.1130    0.0000 C   0  0
   17.7370   -4.2410    0.0000 C   0  0
    3.4950    4.8330    0.0000 C   0  0
    3.4630    4.0090    0.0000 C   0  0
    6.6640    2.5890    0.0000 C   0  0
   11.6410    1.4590    0.0000 C   0  0
   15.3460   -4.0910    0.0000 C   0  0
    6.6320    1.7650    0.0000 C   0  0
   17.6920    3.5860    0.0000 C   0  0
   19.9830   -3.2230    0.0000 C   0  0
    5.8380    1.5410    0.0000 C   0  0  2  0  0  0
    2.7970    5.2730    0.0000 C   0  0
    2.7330    3.6240    0.0000 C   0  0
    5.5530    0.7660    0.0000 C   0  0
   10.2270    1.6630    0.0000 C   0  0
    9.4610    1.3570    0.0000 C   0  0
    9.3430    0.5400    0.0000 C   0  0
  2 10  1  0
  2 14  1  0
  2 15  1  0
  2 16  2  0
  3 74  1  0
  3 87  1  0
  4 70  2  0
  5 73  2  0
  6 78  2  0
  7 81  1  0
  8 82  2  0
  9 83  2  0
 10 84  1  0
 11 85  2  0
 12 86  2  0
 13 90  1  0
 14 92  1  0
 17 31  1  0
 17 34  2  0
 18 32  1  0
 18 36  1  0
 19 40  1  0
 19 43  2  0
 20 41  2  0
 20 42  1  0
 21 53  1  0
 21 55  2  0
 22 55  1  0
 22 62  1  0
 74 22  1  6
 23 39  3  0
 24 70  1  0
 25 73  1  0
 26 78  1  0
 27 82  1  0
 27 91  1  0
 28 83  1  0
 29 85  1  0
 30 86  1  0
 31 32  1  6
 31 33  1  0
 31 44  1  1
 32 35  1  0
 33 38  1  0
 33 52  1  6
 33 54  1  1
 34 38  1  0
 34 45  1  0
 35 37  1  0
 35 56  1  6
 36 37  1  0
 36 46  2  0
 37 57  1  1
 37 59  1  6
 38 58  1  1
 40 45  2  0
 40 47  1  0
 41 46  1  0
 41 49  1  0
 42 48  1  0
 42 51  2  0
 43 50  1  0
 43 51  1  0
 45 60  1  0
 46 63  1  0
 47 50  1  0
 47 61  1  6
 47 66  1  1
 48 49  1  0
 48 67  1  0
 48 68  1  0
 49 64  1  1
 50 65  1  1
 52 70  1  0
 53 62  2  0
 53 69  1  0
 56 73  1  0
 57 71  1  0
 58 72  1  0
 61 78  1  0
 62 76  1  0
 64 75  1  0
 65 77  1  0
 69 79  2  0
 71 82  1  0
 72 83  1  0
 74 81  1  0
 75 85  1  0
 76 80  2  0
 77 86  1  0
 79 80  1  0
 79 88  1  0
 80 89  1  0
 81 84  1  0
 84 87  1  0
 87 90  1  6
 91 92  1  0
 92 93  1  0
M  CHG  3   1   3  18  -1  39  -1
M  END
> <Synonyms>
Cyanocobalamin
Cyanocobalamin

> <Source_Id>
HMDB00607
DB00115

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Cyanocobalamin

> <Canonical_Smiles>
[Co+3].CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)OC6C(
O)[C@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78.[C-]#N

> <MMDid>
12168

> <Molecular_Formula>
C63H89CoN14O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1355.5757822

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -1.3270    3.8890    0.0000 C   0  0
   -2.0410    2.6520    0.0000 N   0  0
   -1.3270    3.0640    0.0000 C   0  0  1  0  0  0
   -0.6120    2.6520    0.0000 C   0  0
   -0.6120    1.8270    0.0000 C   0  0
    0.1020    1.4140    0.0000 C   0  0
    0.1020    0.5890    0.0000 C   0  0
   -0.6120    0.1770    0.0000 C   0  0
   -1.3270    0.5890    0.0000 C   0  0
   -1.3270    1.4140    0.0000 C   0  0
   -0.6120    4.3020    0.0000 O   0  0
   -2.0410    4.3020    0.0000 O   0  0
   -2.0410    1.8270    0.0000 O   0  0
   -2.7560    3.0640    0.0000 O   0  0
  1  3  1  0
  1 11  2  0
  1 12  1  0
  2  3  1  0
  2 13  1  0
  2 14  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
Dihydroxyphenylalanine

> <Source_Id>
HMDB00609

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dihydroxyphenylalanine

> <Canonical_Smiles>
ON(O)[C@@H](Cc1ccccc1)C(=O)O

> <MMDid>
12169

> <Molecular_Formula>
C9H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.068809

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
   -2.1590   -1.4760    0.0000 C   0  0
   -1.5980   -2.0270    0.0000 C   0  0
   -0.8400   -1.6110    0.0000 C   0  0
   -0.9640   -0.8510    0.0000 N   0  0
   -1.7850   -0.7120    0.0000 C   0  0
   -1.5750    2.0430    0.0000 C   0  0
   -2.1560    1.4520    0.0000 C   0  0
   -1.7980    0.7520    0.0000 C   0  0
   -1.0090    0.9060    0.0000 N   0  0
   -0.8400    1.6980    0.0000 C   0  0
   -2.1720   -0.0120    0.0000 C   0  0
    1.9140    1.5460    0.0000 C   0  0
    1.3520    2.0970    0.0000 C   0  0
    0.5940    1.7100    0.0000 C   0  0
    0.7480    0.8920    0.0000 N   0  0
    1.5100    0.7810    0.0000 C   0  0
   -0.1120    2.0850    0.0000 C   0  0
    1.3880   -2.0010    0.0000 C   0  0
    1.9400   -1.4400    0.0000 C   0  0
    1.5520   -0.6530    0.0000 C   0  0
    0.7340   -0.8360    0.0000 N   0  0
    0.5940   -1.6280    0.0000 C   0  0
   -0.1050   -2.0140    0.0000 C   0  0
    1.9260    0.0530    0.0000 C   0  0
    1.4770    2.9130    0.0000 C   0  0
    2.2460    3.2120    0.0000 C   0  0
    2.3710    4.0280    0.0000 C   0  0
    1.7280    4.5440    0.0000 O   0  0
    3.1400    4.3270    0.0000 O   0  0
    2.7540   -1.5710    0.0000 C   0  0
   -1.0590   -3.3510    0.0000 C   0  0
   -1.1720   -4.1680    0.0000 C   0  0
   -0.5210   -4.6740    0.0000 O   0  0
   -1.9360   -4.4790    0.0000 O   0  0
    1.5340   -2.8140    0.0000 C   0  0
    0.9030   -3.3450    0.0000 C   0  0
    1.0480   -4.1580    0.0000 C   0  0
    1.8240   -4.4380    0.0000 O   0  0
    0.4180   -4.6900    0.0000 O   0  0
   -1.7210    2.8550    0.0000 C   0  0
   -1.0900    3.3870    0.0000 C   0  0
   -1.2360    4.1990    0.0000 C   0  0
   -2.0120    4.4790    0.0000 O   0  0
   -0.6060    4.7310    0.0000 O   0  0
   -1.7110   -2.8450    0.0000 C   0  0
   -2.9710    1.5770    0.0000 C   0  0
   -2.9720   -1.6150    0.0000 C   0  0
    2.7290    1.6730    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 47  1  0
  2  3  1  0
  2 45  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 40  1  0
  7  8  1  0
  7 46  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 48  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 35  1  0
 19 20  2  0
 19 30  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 31 32  1  0
 31 45  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <Synonyms>
Coproporphyrin II

> <Source_Id>
HMDB00611

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Coproporphyrin II

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(=C3CCC(=O)O)C

> <MMDid>
12170

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.6460   -0.9680    0.0000 C   0  0
    0.0690   -0.5560    0.0000 C   0  0  2  0  0  0
    0.0690    0.2690    0.0000 O   0  0
    0.7830   -0.9680    0.0000 C   0  0  2  0  0  0
    0.7830   -1.7930    0.0000 O   0  0
    1.4980   -0.5560    0.0000 C   0  0
    2.2120   -0.9680    0.0000 O   0  0
   -1.3600   -0.5560    0.0000 O   0  0
   -0.6460   -1.7930    0.0000 O   0  0
  1  2  1  0
  1  8  2  0
  1  9  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
Erythronic acid

> <Source_Id>
HMDB00613

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Erythronic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
12171

> <Molecular_Formula>
C4H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.037175

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   18.7190    0.2300    0.0000 O   0  0
   19.4330    0.6420    0.0000 C   0  0
   20.1480    0.2300    0.0000 C   0  0  2  0  0  0
   20.1480   -0.5950    0.0000 C   0  0
   20.8620   -1.0080    0.0000 O   0  0
   20.8620   -1.8320    0.0000 P   0  0
   20.8620   -2.6580    0.0000 O   0  0
   21.5760   -3.0700    0.0000 C   0  0
   21.5760   -3.8950    0.0000 C   0  0
   20.8620   -4.3080    0.0000 O   0  0
   22.2910   -4.3080    0.0000 C   0  0
   23.0060   -3.8950    0.0000 O   0  0
   20.1480   -3.8950    0.0000 C   0  0
   19.4330   -4.3080    0.0000 C   0  0
   18.7190   -3.8950    0.0000 C   0  0
   18.0040   -4.3080    0.0000 C   0  0
   17.2900   -3.8950    0.0000 C   0  0
   16.5750   -4.3080    0.0000 C   0  0
   15.8610   -3.8950    0.0000 C   0  0
   15.1460   -4.3080    0.0000 C   0  0
   14.4320   -3.8950    0.0000 C   0  0
   13.7170   -4.3080    0.0000 C   0  0
   13.0030   -3.8950    0.0000 C   0  0
   12.2880   -4.3080    0.0000 C   0  0
   11.5740   -3.8950    0.0000 C   0  0
   10.8600   -4.3080    0.0000 C   0  0
   10.1450   -3.8950    0.0000 C   0  0
   23.7200   -4.3080    0.0000 C   0  0
   24.4340   -3.8950    0.0000 C   0  0
   25.1490   -4.3080    0.0000 C   0  0
   25.8630   -3.8950    0.0000 C   0  0
   26.5780   -4.3080    0.0000 C   0  0
   27.2920   -3.8950    0.0000 C   0  0
   28.0070   -4.3080    0.0000 C   0  0
   28.7210   -3.8950    0.0000 C   0  0
   29.4360   -4.3080    0.0000 C   0  0
   30.1500   -3.8950    0.0000 C   0  0
   30.8650   -4.3080    0.0000 C   0  0
   31.5790   -3.8950    0.0000 C   0  0
   32.2940   -4.3080    0.0000 C   0  0
   33.0080   -3.8950    0.0000 C   0  0
   33.7220   -4.3080    0.0000 C   0  0
   19.4330    1.4680    0.0000 O   0  0
   21.6870   -1.8320    0.0000 O   0  0
   20.0370   -1.8320    0.0000 O   0  0
   20.8620    0.6420    0.0000 N   0  0
   20.1480   -3.0700    0.0000 O   0  0
   23.7200   -5.1320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 43  2  0
  3  4  1  0
  3 46  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 44  2  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 13  1  0
 11 12  1  0
 12 28  1  0
 13 14  1  0
 13 47  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 48  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
Dipalmitoylphosphatidylserine

> <Source_Id>
HMDB00614

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dipalmitoylphosphatidylserine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
12172

> <Molecular_Formula>
C36H70NO10P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.473736

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   11.9860   -6.9990    0.0000 C   0  0
   11.9860   -7.8240    0.0000 C   0  0  1  0  0  0
   12.6540   -8.3090    0.0000 C   0  0  1  0  0  0
   12.3990   -9.0940    0.0000 C   0  0  1  0  0  0
   11.5740   -9.0940    0.0000 C   0  0
   13.4390   -8.0540    0.0000 O   0  0
   12.8840   -9.7610    0.0000 O   0  0
   11.0890   -9.7610    0.0000 O   0  0
   12.0970   -5.7620    0.0000 O   0  0
   10.4470   -5.7620    0.0000 O   0  0
   11.2720   -4.9370    0.0000 O   0  0
   11.2720   -6.5870    0.0000 O   0  0
   11.3190   -8.3090    0.0000 O   0  0
   11.2720   -5.7620    0.0000 P   0  0
  2  1  1  1
  1 12  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  4  7  1  6
  5  8  1  0
  5 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  1  0
M  END
> <Synonyms>
D-Ribulose 5-phosphate

> <Source_Id>
HMDB00618

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Ribulose 5-phosphate

> <Canonical_Smiles>
OC1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
12173

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    0.7290    0.0880    0.0000 O   0  0
    1.4440    0.5000    0.0000 C   0  0
    2.8730    0.5000    0.0000 C   0  0  2  0  0  0
    2.8730    1.3250    0.0000 O   0  0
    3.5870    0.0880    0.0000 C   0  0  2  0  0  0
    3.5870   -0.7370    0.0000 O   0  0
    4.3020    0.5000    0.0000 C   0  0
    5.0160    0.0880    0.0000 O   0  0
    2.1580    0.0880    0.0000 C   0  0
    2.1580   -0.7370    0.0000 O   0  0
  1  2  1  0
  2  9  1  0
  3  4  1  6
  3  5  1  0
  3  9  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9 10  2  0
M  END
> <Synonyms>
D-Ribulose

> <Source_Id>
HMDB00621

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Ribulose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C(=O)CO

> <MMDid>
12174

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   -0.2750   -0.8250    0.0000 C   0  0
   -0.2750    0.0000    0.0000 C   0  0
   -0.9900    0.4120    0.0000 C   0  0
    0.4400   -1.2380    0.0000 O   0  0
   -0.9900   -1.2380    0.0000 O   0  0
   -0.9900    1.2380    0.0000 O   0  0
   -1.7040    0.0000    0.0000 O   0  0
    0.4400    0.4120    0.0000 C   0  0
    1.1540    0.0000    0.0000 C   0  0
  1  2  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  8  1  0
  3  6  2  0
  3  7  1  0
  8  9  1  0
M  END
> <Synonyms>
Ethylmalonic acid

> <Source_Id>
HMDB00622

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethylmalonic acid

> <Canonical_Smiles>
CCC(C(=O)O)C(=O)O

> <MMDid>
12175

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    5.2750    1.6380    0.0000 O   0  0
    4.5610   -0.4240    0.0000 O   0  0
    5.9900   -0.4240    0.0000 O   0  0
    3.8460    1.6380    0.0000 O   0  0
    7.4190    0.4010    0.0000 O   0  0
    3.1320   -0.4240    0.0000 O   0  0
    2.4180    0.8140    0.0000 O   0  0
    5.2750    0.8140    0.0000 C   0  0  1  0  0  0
    4.5610    0.4010    0.0000 C   0  0  1  0  0  0
    5.9900    0.4010    0.0000 C   0  0  1  0  0  0
    3.8460    0.8140    0.0000 C   0  0  2  0  0  0
    6.7040    0.8140    0.0000 C   0  0
    3.1320    0.4010    0.0000 C   0  0
  8  1  1  6
  9  2  1  6
 10  3  1  1
 11  4  1  6
  5 12  1  0
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
M  END
> <Synonyms>
Gluconic acid

> <Source_Id>
HMDB00625

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gluconic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
12176

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9080   -1.7280    0.0000 C   0  0  2  0  0  0
    2.1890   -2.5040    0.0000 C   0  0
    3.0010   -2.6490    0.0000 C   0  0
    2.4400   -1.0970    0.0000 C   0  0
    3.2520   -1.2420    0.0000 C   0  0  1  0  0  0
    3.7840   -0.6120    0.0000 C   0  0
    4.5960   -0.7570    0.0000 C   0  0
    4.8760   -1.5330    0.0000 C   0  0  1  0  0  0
    5.6890   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3400   -1.1720    0.0000 C   0  0
    7.0230   -1.6350    0.0000 C   0  0
    6.7930   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3000   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1170   -2.9660    0.0000 C   0  0
    8.6230   -3.6170    0.0000 C   0  0
    9.4410   -3.5040    0.0000 C   0  0
    6.9890   -3.8430    0.0000 C   0  0
    5.9690   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3290   -3.1960    0.0000 C   0  0
    5.4370   -3.0850    0.0000 C   0  0  2  0  0  0
    4.6250   -2.9390    0.0000 C   0  0
    4.3450   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5320   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8130   -2.7940    0.0000 C   0  0
    9.7520   -2.7400    0.0000 O   0  0
    9.9470   -4.1550    0.0000 O   0  0
    5.7170   -3.8600    0.0000 O   0  0
    1.0960   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Deoxycholic acid
LMST04010040

> <Source_Id>
HMDB00626
LMST04010040

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Deoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12177

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   31.7020  -11.2790    0.0000 C   0  0
   31.9820  -10.5030    0.0000 C   0  0
   31.4500   -9.8720    0.0000 C   0  0
   30.6380  -10.0170    0.0000 C   0  0
   30.3580  -10.7930    0.0000 C   0  0  2  0  0  0
   30.8890  -11.4240    0.0000 C   0  0
   30.1060   -9.3860    0.0000 C   0  0
   29.2940   -9.5320    0.0000 C   0  0
   29.0140  -10.3080    0.0000 C   0  0  2  0  0  0
   29.5450  -10.9380    0.0000 C   0  0  2  0  0  0
   28.2020  -10.4530    0.0000 C   0  0  1  0  0  0
   27.9210  -11.2290    0.0000 C   0  0  2  0  0  0
   28.4530  -11.8600    0.0000 C   0  0
   29.2650  -11.7140    0.0000 C   0  0
   27.5500   -9.9460    0.0000 C   0  0
   26.8670  -10.4090    0.0000 C   0  0
   27.0970  -11.2020    0.0000 C   0  0  1  0  0  0
   32.7940  -10.3580    0.0000 O   0  0
   27.5610  -11.9710    0.0000 C   0  0
   26.5900  -11.8530    0.0000 O   0  0
   30.0770  -11.5690    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  6
M  END
> <Synonyms>
Epitestosterone
LMST02020051

> <Source_Id>
HMDB00628
LMST02020051

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Epitestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O

> <MMDid>
12178

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    6.3460  -10.5390    0.0000 C   0  0
    9.2040   -7.2390    0.0000 C   0  0
    5.6310   -6.0020    0.0000 C   0  0
    6.3460   -9.7140    0.0000 C   0  0
    9.2040   -8.0640    0.0000 C   0  0  2  0  0  0
    8.4890   -6.8260    0.0000 C   0  0
    5.6310   -6.8260    0.0000 C   0  0  2  0  0  0
    5.6310   -8.4760    0.0000 C   0  0  1  0  0  0
    8.4890   -8.4760    0.0000 C   0  0  2  0  0  0
    6.3460   -7.2390    0.0000 C   0  0  1  0  0  0
    6.3460   -8.0640    0.0000 C   0  0  2  0  0  0
    8.4890   -6.0020    0.0000 C   0  0
    4.9170   -8.0640    0.0000 C   0  0  2  0  0  0
    7.7750   -8.0640    0.0000 C   0  0
    5.6310   -9.3020    0.0000 N   0  0
    4.9170   -5.5890    0.0000 O   0  0
    7.0600   -9.3020    0.0000 O   0  0
    9.9180   -8.4760    0.0000 O   0  0
    8.4890   -9.3020    0.0000 O   0  0
    7.0600   -6.8260    0.0000 O   0  0
    7.7750   -5.5890    0.0000 O   0  0
    9.2040   -5.5890    0.0000 O   0  0
    4.2020   -8.4760    0.0000 O   0  0
    4.9170   -7.2390    0.0000 O   0  0
    7.7750   -7.2390    0.0000 O   0  0
    7.0600   -8.4760    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  7  3  1  6
  3 16  1  0
  4 15  1  0
  4 17  2  0
  5  9  1  0
  5 18  1  1
  6 12  1  0
  6 25  1  0
  7 10  1  0
  7 24  1  0
  8 11  1  0
  8 13  1  0
  8 15  1  6
  9 14  1  0
  9 19  1  1
 10 11  1  0
 10 20  1  6
 11 26  1  6
 12 21  1  0
 12 22  2  0
 13 23  1  6
 13 24  1  0
 14 25  1  0
 14 26  1  0
M  END
> <Synonyms>
Chondroitin

> <Source_Id>
HMDB00629

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chondroitin

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC2OC(=C[C@@H](O)[C@H]2O)C(=O)O

> <MMDid>
12179

> <Molecular_Formula>
C14H21NO11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.111464

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.1790   -1.1340    0.0000 N   0  0
   -0.5360   -0.7220    0.0000 C   0  0
   -1.2500   -1.1340    0.0000 O   0  0
   -0.5360    0.1030    0.0000 N   0  0
    0.1790    0.5160    0.0000 C   0  0
    0.1790    1.3410    0.0000 N   0  0
    0.8930    0.1030    0.0000 C   0  0
    0.8930   -0.7220    0.0000 C   0  0
  1  2  1  0
  1  8  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
M  END
> <Synonyms>
Cytosine

> <Source_Id>
HMDB00630

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cytosine

> <Canonical_Smiles>
NC1=CC=NC(=O)N1

> <MMDid>
12180

> <Molecular_Formula>
C4H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.043262

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    1.8560    1.6120    0.0000 C   0  0
    3.2850    1.6120    0.0000 N   0  0
    2.5710    1.2000    0.0000 C   0  0
    1.1420    1.2000    0.0000 O   0  0
    1.8560    2.4370    0.0000 O   0  0
    2.7150    5.9880    0.0000 C   0  0  2  0  0  0
    2.4600    5.2030    0.0000 C   0  0
    3.0120    4.5900    0.0000 C   0  0
    3.5220    6.1590    0.0000 C   0  0
    4.0740    5.5460    0.0000 C   0  0  1  0  0  0
    4.8810    5.7180    0.0000 C   0  0
    5.4330    5.1040    0.0000 C   0  0
    5.1780    4.3200    0.0000 C   0  0
    5.7300    3.7070    0.0000 C   0  0
    6.5560    3.7070    0.0000 C   0  0
    6.8100    2.9220    0.0000 C   0  0
    6.1430    2.4370    0.0000 C   0  0  2  0  0  0
    6.1430    1.6120    0.0000 C   0  0  1  0  0  0
    5.4280    1.2000    0.0000 C   0  0
    4.7140    1.6120    0.0000 C   0  0
    4.0000    1.2000    0.0000 C   0  0
    6.8580    1.2000    0.0000 C   0  0
    5.4760    2.9220    0.0000 C   0  0  2  0  0  0
    5.3040    2.1150    0.0000 C   0  0
    4.6690    2.7500    0.0000 C   0  0  2  0  0  0
    4.1160    3.3640    0.0000 C   0  0
    4.3720    4.1480    0.0000 C   0  0
    3.8190    4.7610    0.0000 C   0  0  1  0  0  0
    3.5640    3.9770    0.0000 C   0  0
    4.0000    0.3750    0.0000 O   0  0
    4.4140    1.9660    0.0000 O   0  0
    2.1630    6.6010    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2 21  1  0
  6  7  1  0
  6  9  1  0
  6 32  1  1
  7  8  1  0
 28  8  1  1
  9 10  1  0
 10 11  1  1
 10 28  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 23  1  0
 18 19  1  0
 18 22  1  6
 19 20  1  0
 20 21  1  0
 21 30  2  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 31  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
M  END
> <Synonyms>
Deoxycholic acid glycine conjugate

> <Source_Id>
HMDB00631

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxycholic acid glycine conjugate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
12181

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
    8.2040  -10.8720    0.0000 C   0  0  2  0  0  0
    8.9190  -11.2850    0.0000 C   0  0  1  0  0  0
    7.4900  -11.2850    0.0000 O   0  0
    8.9190  -12.1100    0.0000 C   0  0  2  0  0  0
    7.4900  -12.1100    0.0000 C   0  0  2  0  0  0
    8.2040  -12.5220    0.0000 C   0  0  1  0  0  0
    8.2040  -10.0470    0.0000 C   0  0
    9.6330  -10.8720    0.0000 O   0  0
    9.6330  -12.5220    0.0000 O   0  0
    8.2040  -13.3470    0.0000 C   0  0
    6.7760  -12.5220    0.0000 C   0  0
    6.7760  -13.3470    0.0000 O   0  0
    6.0610  -12.1100    0.0000 O   0  0
    8.2040   -7.5720    0.0000 C   0  0  1  0  0  0
    8.2040   -8.3970    0.0000 C   0  0  1  0  0  0
    7.4900   -7.1600    0.0000 O   0  0
    7.4900   -8.8100    0.0000 C   0  0  2  0  0  0
    6.7760   -7.5720    0.0000 C   0  0  1  0  0  0
    6.7760   -8.3970    0.0000 C   0  0  2  0  0  0
    8.9190   -7.1600    0.0000 O   0  0
    8.9190   -8.8100    0.0000 N   0  0
    7.4900   -9.6350    0.0000 O   0  0
    6.0610   -8.8100    0.0000 O   0  0
    6.0610   -7.1600    0.0000 C   0  0
    5.3470   -7.5720    0.0000 O   0  0
    5.7590   -7.6830    0.0000 O   0  0
    4.9340   -9.1120    0.0000 O   0  0
    5.3470   -8.3970    0.0000 S   0  0
    4.6320   -7.9850    0.0000 O   0  5
    9.6330   -8.3970    0.0000 C   0  0
    9.6330   -7.5720    0.0000 O   0  0
   10.3480   -8.8100    0.0000 C   0  0
    8.9190   -6.3350    0.0000 C   0  0
    7.4900  -13.7600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  6
  2  4  1  0
  2  8  1  6
  3  5  1  0
  4  6  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  6
  6 10  1  6
  7 22  1  0
 10 34  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  1  0
 14 20  1  1
 15 17  1  0
 15 21  1  6
 16 18  1  0
 17 19  1  0
 17 22  1  1
 18 19  1  0
 18 24  1  1
 19 23  1  1
 20 33  1  0
 21 30  1  0
 23 28  1  0
 24 25  1  0
 26 28  2  0
 27 28  2  0
 28 29  1  0
 30 31  2  0
 30 32  1  0
M  CHG  1  29  -1
M  END
> <Synonyms>
Dermatan

> <Source_Id>
HMDB00632

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dermatan

> <Canonical_Smiles>
CC[C@H]1[C@H](O)[C@@H](O)[C@@H](CO[C@@H]2[C@@H](NC(=O)C)[C@H](OC)O[C@H](CO)[C@@H]2OS(=O)(=O)[O-])O[C@H]1C(=O)O

> <MMDid>
12182

> <Molecular_Formula>
C18H30NO14S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
516.138156

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    0.9310   -2.0780    0.0000 N   0  0
    0.2170   -1.6660    0.0000 C   0  0
    0.2170   -0.8410    0.0000 N   0  0
    0.9310   -0.4280    0.0000 C   0  0
    1.6460   -0.8410    0.0000 C   0  0
    2.3600   -0.4280    0.0000 N   0  0
    3.0740   -0.8410    0.0000 C   0  0
    3.0740   -1.6660    0.0000 C   0  0
    2.3600   -2.0780    0.0000 N   0  0
    1.6460   -1.6660    0.0000 C   0  0
    0.9310    0.3960    0.0000 O   0  0
    3.7890   -0.4280    0.0000 C   0  0  1  0  0  0
    4.5040   -0.8410    0.0000 C   0  0  1  0  0  0
    5.2180   -0.4280    0.0000 C   0  0
    4.5040   -1.6660    0.0000 O   0  0
    3.7890    0.3960    0.0000 O   0  0
   -0.4980   -2.0780    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 12 13  1  0
 12 16  1  6
 13 14  1  1
 13 15  1  0
M  END
> <Synonyms>
D-Biopterin

> <Source_Id>
HMDB00633

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Biopterin

> <Canonical_Smiles>
C[C@@H](O)[C@@H](O)c1cnc2NC(=NC(=O)c2n1)N

> <MMDid>
12183

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   -0.4960   -0.5560    0.0000 O   0  0
    0.2180   -0.9680    0.0000 C   0  0
    0.9320   -0.5560    0.0000 C   0  0
    1.6470   -0.9680    0.0000 C   0  0
    2.3610   -0.5560    0.0000 C   0  0
    3.0760   -0.9680    0.0000 C   0  0
    3.7900   -0.5560    0.0000 C   0  0
    3.7900    0.2690    0.0000 C   0  0
    0.2180   -1.7930    0.0000 O   0  0
    2.3610    0.2690    0.0000 O   0  0
    4.5050   -0.9680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
M  END
> <Synonyms>
Succinylacetone

> <Source_Id>
HMDB00635

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Succinylacetone

> <Canonical_Smiles>
CC(=O)CC(=O)CCC(=O)O

> <MMDid>
12184

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
    3.5380    3.2840    0.0000 C   0  0
    2.8230    3.6970    0.0000 C   0  0
    3.5380    2.4600    0.0000 C   0  0
    4.2520    2.0470    0.0000 O   0  0
    4.2520    1.2220    0.0000 P   0  0
    3.4270    1.2220    0.0000 O   0  0
    5.0770    1.2220    0.0000 O   0  0
    4.2520    0.3970    0.0000 O   0  0
    4.9670    3.2840    0.0000 C   0  0
    5.6810    3.6970    0.0000 C   0  0
    6.3960    3.2840    0.0000 C   0  0
    7.1100    3.6970    0.0000 C   0  0
    7.8250    3.2840    0.0000 C   0  0
    8.5390    3.6970    0.0000 C   0  0
    9.2540    3.2840    0.0000 C   0  0
    9.9680    3.6970    0.0000 C   0  0
   10.6830    3.2840    0.0000 C   0  0
   11.3970    3.6970    0.0000 C   0  0
    4.9670    2.4600    0.0000 O   0  0
    4.2520    3.6970    0.0000 O   0  0
    1.3940    3.6970    0.0000 C   0  0
    0.6800    3.2840    0.0000 C   0  0
   -0.0340    3.6970    0.0000 C   0  0
   -0.7490    3.2840    0.0000 C   0  0
   -1.4630    3.6970    0.0000 C   0  0
   -2.1780    3.2840    0.0000 C   0  0
   -2.8920    3.6970    0.0000 C   0  0
   -3.6070    3.2840    0.0000 C   0  0
   -4.3210    3.6970    0.0000 C   0  0
   -5.0360    3.2840    0.0000 C   0  0
    1.3940    4.5220    0.0000 O   0  0
    2.1090    3.2840    0.0000 O   0  0
   17.1130    2.8720    0.0000 C   0  0
   16.3980    3.2840    0.0000 C   0  0
   15.6840    2.8720    0.0000 C   0  0
   14.9690    3.2840    0.0000 C   0  0
   14.2550    2.8720    0.0000 C   0  0
   13.5400    3.2840    0.0000 C   0  0
   12.8260    2.8720    0.0000 C   0  0
   12.1120    3.2840    0.0000 C   0  0
  -10.7520    4.1100    0.0000 C   0  0
  -10.0370    3.6970    0.0000 C   0  0
   -9.3230    4.1100    0.0000 C   0  0
   -8.6080    3.6970    0.0000 C   0  0
   -7.8940    4.1100    0.0000 C   0  0
   -7.1790    3.6970    0.0000 C   0  0
   -6.4650    4.1100    0.0000 C   0  0
   -5.7500    3.6970    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  0
  2 32  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  1  0
  9 19  2  0
  9 20  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 40  1  0
 21 22  1  0
 21 31  2  0
 21 32  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
Dioleoylphosphatidic acid

> <Source_Id>
HMDB00636

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dioleoylphosphatidic acid

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
12185

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    1.9000    1.6120    0.0000 C   0  0
    3.3280    1.6120    0.0000 N   0  0
    2.6140    1.2000    0.0000 C   0  0
    1.1850    1.2000    0.0000 O   0  0
    1.9000    2.4370    0.0000 O   0  0
    2.7590    5.9880    0.0000 C   0  0  2  0  0  0
    2.5040    5.2030    0.0000 C   0  0
    3.0560    4.5900    0.0000 C   0  0
    3.5660    6.1590    0.0000 C   0  0
    4.1180    5.5460    0.0000 C   0  0  1  0  0  0
    4.9250    5.7180    0.0000 C   0  0
    5.4770    5.1040    0.0000 C   0  0  2  0  0  0
    5.2220    4.3200    0.0000 C   0  0
    5.7740    3.7070    0.0000 C   0  0
    6.5990    3.7070    0.0000 C   0  0
    6.8540    2.9220    0.0000 C   0  0
    6.1860    2.4370    0.0000 C   0  0  2  0  0  0
    6.1860    1.6120    0.0000 C   0  0  1  0  0  0
    5.4720    1.2000    0.0000 C   0  0
    4.7570    1.6120    0.0000 C   0  0
    4.0430    1.2000    0.0000 C   0  0
    6.9010    1.2000    0.0000 C   0  0
    5.5190    2.9220    0.0000 C   0  0  2  0  0  0
    5.3470    2.1150    0.0000 C   0  0
    4.7120    2.7500    0.0000 C   0  0
    4.1600    3.3640    0.0000 C   0  0
    4.4150    4.1480    0.0000 C   0  0
    3.8630    4.7610    0.0000 C   0  0  1  0  0  0
    3.6080    3.9770    0.0000 C   0  0
    4.0430    0.3750    0.0000 O   0  0
    6.2840    5.2760    0.0000 O   0  0
    2.2070    6.6010    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2 21  1  0
  6  7  1  0
  6  9  1  0
  6 32  1  1
  7  8  1  0
 28  8  1  1
  9 10  1  0
 10 11  1  1
 10 28  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  1
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 23  1  0
 18 19  1  0
 18 22  1  6
 19 20  1  0
 20 21  1  0
 21 30  2  0
 23 24  1  6
 23 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
M  END
> <Synonyms>
Chenodeoxycholic acid glycine conjugate

> <Source_Id>
HMDB00637

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chenodeoxycholic acid glycine conjugate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
12186

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    5.2860    1.6290    0.0000 O   0  0
    4.5720   -0.4340    0.0000 O   0  0
    6.0010   -0.4340    0.0000 O   0  0
    3.8570    1.6290    0.0000 O   0  0
    7.4300    0.3910    0.0000 O   0  0
    3.1430   -0.4340    0.0000 O   0  0
    6.7150    1.6290    0.0000 O   0  0
    2.4280    0.8040    0.0000 O   0  0
    5.2860    0.8040    0.0000 C   0  0  2  0  0  0
    4.5720    0.3910    0.0000 C   0  0  1  0  0  0
    6.0010    0.3910    0.0000 C   0  0  1  0  0  0
    3.8570    0.8040    0.0000 C   0  0  2  0  0  0
    6.7150    0.8040    0.0000 C   0  0
    3.1430    0.3910    0.0000 C   0  0
  9  1  1  1
 10  2  1  6
 11  3  1  1
 12  4  1  6
  5 13  1  0
  6 14  1  0
  7 13  2  0
  8 14  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Synonyms>
Galactaric acid

> <Source_Id>
HMDB00639

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactaric acid

> <Canonical_Smiles>
O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O)C(=O)O

> <MMDid>
12187

> <Molecular_Formula>
C6H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.03757

$$$$

  SciTegic01210910592D

 11 12  0  0  1  0            999 V2000
   16.6880  -13.7260    0.0000 C   0  0  1  0  0  0
   17.6170  -13.7110    0.0000 C   0  0  1  0  0  0
   16.1270  -13.2860    0.0000 O   0  0
   17.7550  -14.5280    0.0000 C   0  0  2  0  0  0
   16.2670  -14.1000    0.0000 C   0  0  1  0  0  0
   17.2390  -14.1000    0.0000 C   0  0  1  0  0  0
   18.2600  -13.1400    0.0000 O   0  0
   18.1870  -15.2550    0.0000 O   0  0
   17.2020  -13.1720    0.0000 O   0  0
   15.7470  -14.8120    0.0000 C   0  0
   16.3670  -14.4350    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1 11  1  6
  2  4  1  0
  2  7  1  6
  3  5  1  0
  4  6  1  0
  4  8  1  1
  5  6  1  0
  5 10  1  1
  6  9  1  1
 10 11  1  0
M  END
> <Synonyms>
Glucosan

> <Source_Id>
HMDB00640

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosan

> <Canonical_Smiles>
O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O

> <MMDid>
12188

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.6630    0.6800    0.0000 C   0  0
    0.0520    0.2680    0.0000 C   0  0  1  0  0  0
    0.7660    0.6800    0.0000 C   0  0  2  0  0  0
    0.7660    1.5050    0.0000 C   0  0
   -1.3770    0.2680    0.0000 O   0  0
   -0.6630    1.5050    0.0000 O   0  0
    0.0520   -0.5570    0.0000 C   0  0
    1.4800    0.2680    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3  8  1  6
M  END
> <Synonyms>
Erythronilic acid

> <Source_Id>
HMDB00642

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Erythronilic acid

> <Canonical_Smiles>
C[C@H](O)[C@@H](C)C(=O)O

> <MMDid>
12189

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
   -2.2910   -2.2410    0.0000 C   0  0
   -1.7300   -2.7920    0.0000 C   0  0
   -0.9730   -2.3760    0.0000 C   0  0
   -1.0960   -1.6160    0.0000 N   0  0
   -1.9170   -1.4770    0.0000 C   0  0
   -1.7070    1.2780    0.0000 C   0  0
   -2.2880    0.6870    0.0000 C   0  0
   -1.9300   -0.0130    0.0000 C   0  0
   -1.1410    0.1400    0.0000 N   0  0
   -0.9720    0.9330    0.0000 C   0  0
   -2.3040   -0.7770    0.0000 C   0  0
    1.7810    0.7810    0.0000 C   0  0
    1.2200    1.3320    0.0000 C   0  0
    0.4620    0.9450    0.0000 C   0  0
    0.6160    0.1270    0.0000 N   0  0
    1.3780    0.0160    0.0000 C   0  0
   -0.2440    1.3200    0.0000 C   0  0
    1.2560   -2.7660    0.0000 C   0  0
    1.8070   -2.2050    0.0000 C   0  0
    1.4200   -1.4180    0.0000 C   0  0
    0.6020   -1.6010    0.0000 N   0  0
    0.4620   -2.3930    0.0000 C   0  0
   -0.2370   -2.7800    0.0000 C   0  0
    1.7940   -0.7120    0.0000 C   0  0
    1.3450    2.1480    0.0000 C   0  0
    2.1140    2.4470    0.0000 C   0  0
    2.2390    3.2630    0.0000 C   0  0
    1.5950    3.7790    0.0000 O   0  0
    3.0080    3.5620    0.0000 O   0  0
    2.6220   -2.3360    0.0000 C   0  0
   -3.3910   -3.1540    0.0000 C   0  0
   -4.2040   -3.2930    0.0000 C   0  0
   -4.4900   -4.0670    0.0000 O   0  0
   -4.7310   -2.6590    0.0000 O   0  0
    2.9160   -3.1070    0.0000 C   0  0
    3.7300   -3.2380    0.0000 C   0  0
    4.2510   -2.5990    0.0000 O   0  0
    4.0240   -4.0090    0.0000 O   0  0
   -1.8530    2.0900    0.0000 C   0  0
   -1.2230    2.6220    0.0000 C   0  0
   -1.3680    3.4340    0.0000 C   0  0
   -0.7380    3.9660    0.0000 O   0  0
   -2.1450    3.7140    0.0000 O   0  0
   -3.1030    0.8120    0.0000 C   0  0
   -3.1040   -2.3800    0.0000 C   0  0
    2.5960    0.9080    0.0000 C   0  0
   -1.8430   -3.6100    0.0000 C   0  0
    1.4010   -3.5790    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 45  1  0
  2  3  1  0
  2 47  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 39  1  0
  7  8  1  0
  7 44  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 46  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 48  1  0
 19 20  2  0
 19 30  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 35  1  0
 31 32  1  0
 31 45  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <Synonyms>
Coproporphyrin IV

> <Source_Id>
HMDB00644

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Coproporphyrin IV

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(C)c4CCC(=O)O)C(=C3CCC(=O)O)C

> <MMDid>
12190

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910592D

 32 32  0  0  1  0            999 V2000
   -4.2870   -3.2230    0.0000 O   0  0
   -3.5720   -2.8100    0.0000 C   0  0
   -2.8580   -3.2230    0.0000 C   0  0
   -2.8580   -4.0480    0.0000 N   0  0
   -2.1430   -2.8100    0.0000 C   0  0
   -2.1430   -1.9850    0.0000 O   0  0
   -1.4290   -3.2230    0.0000 C   0  0
   -0.7140   -2.8100    0.0000 C   0  0
    0.0000   -3.2230    0.0000 C   0  0
    0.7140   -2.8100    0.0000 C   0  0
    1.4290   -3.2230    0.0000 C   0  0
    2.1430   -2.8100    0.0000 C   0  0
    2.8580   -3.2230    0.0000 C   0  0
    3.5720   -2.8100    0.0000 C   0  0
    4.2870   -3.2230    0.0000 C   0  0
    5.0010   -2.8100    0.0000 C   0  0
    5.7160   -3.2230    0.0000 C   0  0
    6.4300   -2.8100    0.0000 C   0  0
    7.1450   -3.2230    0.0000 C   0  0
    7.8590   -2.8100    0.0000 C   0  0
    8.5740   -3.2230    0.0000 C   0  0
   -5.0010   -2.8100    0.0000 C   0  0
   -5.7160   -3.2230    0.0000 C   0  0  2  0  0  0
   -5.7160   -4.0480    0.0000 O   0  0
   -6.4300   -2.8100    0.0000 C   0  0  1  0  0  0
   -7.1450   -3.2230    0.0000 O   0  0
   -6.4300   -1.9850    0.0000 C   0  0  1  0  0  0
   -7.1450   -1.5730    0.0000 O   0  0
   -5.7160   -1.5730    0.0000 C   0  0  2  0  0  0
   -5.0010   -1.9850    0.0000 O   0  0
   -5.7160   -0.7480    0.0000 C   0  0
   -5.0010   -0.3350    0.0000 O   0  0
  1  2  1  0
  1 22  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 30  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  1  1
 31 32  1  0
M  END
> <Synonyms>
Galactosylsphingosine

> <Source_Id>
HMDB00648

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
12191

> <Molecular_Formula>
C24H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.335254

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   -3.5750   -5.0070    0.0000 C   0  0  1  0  0  0
   -2.7680   -4.8360    0.0000 C   0  0
   -2.5130   -4.0510    0.0000 C   0  0
   -4.1270   -4.3940    0.0000 C   0  0
   -3.8720   -3.6100    0.0000 C   0  0
   -4.4240   -2.9960    0.0000 C   0  0
   -4.1690   -2.2120    0.0000 C   0  0
   -3.3620   -2.0400    0.0000 C   0  0  1  0  0  0
   -3.1080   -1.2560    0.0000 C   0  0  2  0  0  0
   -3.5200   -0.5410    0.0000 C   0  0
   -2.9680    0.0720    0.0000 C   0  0
   -2.2140   -0.2640    0.0000 C   0  0  2  0  0  0
   -1.5000    0.1490    0.0000 C   0  0  1  0  0  0
   -0.7850   -0.2640    0.0000 C   0  0
   -0.0710    0.1490    0.0000 C   0  0
    0.6440   -0.2640    0.0000 C   0  0  2  0  0  0
    0.6440   -1.0890    0.0000 C   0  0
    1.3580   -1.5010    0.0000 C   0  0
    1.3580    0.1490    0.0000 C   0  0
    1.3580    0.9740    0.0000 C   0  0
    2.0720   -0.2640    0.0000 C   0  0
   -1.5000    0.9740    0.0000 C   0  0
   -2.3000   -1.0840    0.0000 C   0  0  2  0  0  0
   -1.5160   -0.8290    0.0000 C   0  0
   -1.7480   -1.6970    0.0000 C   0  0
   -2.0030   -2.4820    0.0000 C   0  0
   -2.8100   -2.6540    0.0000 C   0  0  2  0  0  0
   -3.0650   -3.4380    0.0000 C   0  0  1  0  0  0
   -2.2580   -3.2670    0.0000 C   0  0
   -3.8300   -5.7920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 30  1  6
  2  3  1  0
 28  3  1  1
  4  5  1  0
  5  6  2  0
  5 28  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 27  1  0
  9 10  1  6
  9 23  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 23  1  0
 13 14  1  0
 13 22  1  6
 14 15  1  0
 16 15  1  1
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 23 24  1  6
 23 25  1  1
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  6
M  END
> <Synonyms>
Clionasterol
LMST01040122

> <Source_Id>
HMDB00649
LMST01040122

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Clionasterol

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
12192

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
    6.3300   -1.6720    0.0000 O   0  0
    7.0440   -0.4340    0.0000 O   0  0
    3.4720   -1.6720    0.0000 O   0  5
    4.1860   -0.4340    0.0000 O   0  0
    4.9010   -0.0220    0.0000 N   0  3
    5.6160   -0.4340    0.0000 C   0  0
    5.6160   -1.2590    0.0000 C   0  0
    4.9010   -1.6720    0.0000 C   0  0
    5.3140    0.6930    0.0000 C   0  0
    4.1860    0.3910    0.0000 C   0  0
    4.4880   -0.7360    0.0000 C   0  0
    7.0440   -1.2590    0.0000 C   0  0
    7.7590   -1.6720    0.0000 C   0  0
    8.4730   -1.2590    0.0000 C   0  0
    9.1880   -1.6720    0.0000 C   0  0
    9.9020   -1.2590    0.0000 C   0  0
   10.6170   -1.6720    0.0000 C   0  0
    4.1860   -1.2590    0.0000 C   0  0
   11.3310   -1.2590    0.0000 C   0  0
   12.0460   -1.6720    0.0000 C   0  0
   12.7600   -1.2590    0.0000 C   0  0
   13.4750   -1.6720    0.0000 C   0  0
  1  7  1  0
  1 12  1  0
  2 12  2  0
  3 18  1  0
  4 18  2  0
  5  6  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  CHG  2   3  -1   5   1
M  END
> <Synonyms>
Decanoylcarnitine

> <Source_Id>
HMDB00651

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Decanoylcarnitine

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12193

> <Molecular_Formula>
C17H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.240959

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
   17.3580   -9.0270    0.0000 C   0  0  2  0  0  0
   18.0720   -9.4400    0.0000 C   0  0  2  0  0  0
   18.0720  -10.2650    0.0000 C   0  0  1  0  0  0
   17.3580  -10.6770    0.0000 O   0  0
   16.6430  -10.2650    0.0000 C   0  0  1  0  0  0
   16.6430   -9.4400    0.0000 C   0  0  1  0  0  0
   15.7010   -7.1880    0.0000 C   0  0  2  0  0  0
   15.9560   -6.4030    0.0000 C   0  0  2  0  0  0
   16.7630   -6.2320    0.0000 C   0  0  1  0  0  0
   17.3150   -6.8450    0.0000 C   0  0  2  0  0  0
   17.0600   -7.6300    0.0000 C   0  0  1  0  0  0
   16.2530   -7.8010    0.0000 O   0  0
   15.5990   -5.6330    0.0000 C   0  0
   18.0740   -6.4800    0.0000 O   0  0
   17.0180   -5.4250    0.0000 O   0  0
   14.8460   -7.0120    0.0000 C   0  0
   17.6160   -8.2370    0.0000 O   0  0
   18.6680  -10.8750    0.0000 O   0  0
   16.1320  -10.9760    0.0000 C   0  0
   15.7720   -9.5050    0.0000 O   0  0
   18.8180   -9.0100    0.0000 N   0  0
   14.3390   -6.3360    0.0000 O   0  5
   14.0690   -7.3400    0.0000 O   0  0
   19.4380   -8.4280    0.0000 C   0  0
   20.2610   -8.3160    0.0000 C   0  0
   19.0940  -11.5920    0.0000 C   0  0
   14.9090   -9.4110    0.0000 S   0  0
   19.3400   -7.5870    0.0000 O   0  0
   14.1750   -8.9960    0.0000 O   0  0
   15.1500   -8.6050    0.0000 O   0  0
   14.2980  -10.0100    0.0000 O   0  5
   15.7620  -11.7410    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 17  1  6
  2  3  1  0
  2 21  1  1
  3  4  1  0
  3 18  1  6
  4  5  1  0
  5  6  1  0
  5 19  1  6
  6 20  1  1
  7  8  1  0
  7 12  1  0
  7 16  1  6
  8  9  1  0
  8 13  1  1
  9 10  1  0
  9 15  1  6
 10 11  1  0
 10 14  1  1
 11 12  1  0
 11 17  1  6
 16 22  1  0
 16 23  2  0
 18 26  1  0
 19 32  1  0
 20 27  1  0
 21 24  1  0
 24 25  1  0
 24 28  2  0
 27 29  2  0
 27 30  2  0
 27 31  1  0
M  CHG  2  22  -1  31  -1
M  END
> <Synonyms>
Chondroitin 4-sulfate

> <Source_Id>
HMDB00652

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chondroitin 4-sulfate

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@@H]([C@@H](C)[C@H](O)[C@H]2O)C(=O)[O-])[C@H]1NC(=O)C

> <MMDid>
12194

> <Molecular_Formula>
C16H25NO14S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
487.098482

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   -3.6220   -4.7560    0.0000 C   0  0  1  0  0  0
   -2.8150   -4.5850    0.0000 C   0  0
   -2.5600   -3.8000    0.0000 C   0  0
   -4.1740   -4.1430    0.0000 C   0  0
   -3.9190   -3.3590    0.0000 C   0  0
   -4.4710   -2.7460    0.0000 C   0  0
   -4.2160   -1.9610    0.0000 C   0  0
   -3.4090   -1.7900    0.0000 C   0  0  1  0  0  0
   -3.1540   -1.0050    0.0000 C   0  0  2  0  0  0
   -3.5660   -0.2900    0.0000 C   0  0
   -3.0140    0.3230    0.0000 C   0  0
   -2.2610   -0.0130    0.0000 C   0  0  2  0  0  0
   -1.5460    0.4000    0.0000 C   0  0  1  0  0  0
   -0.8320   -0.0130    0.0000 C   0  0
   -0.1170    0.4000    0.0000 C   0  0
    0.5970   -0.0130    0.0000 C   0  0
    1.3120    0.4000    0.0000 C   0  0
    1.3120    1.2250    0.0000 C   0  0
    2.0260   -0.0130    0.0000 C   0  0
   -1.5460    1.2250    0.0000 C   0  0
   -2.3470   -0.8330    0.0000 C   0  0  2  0  0  0
   -1.5620   -0.5780    0.0000 C   0  0
   -1.7950   -1.4460    0.0000 C   0  0
   -2.0500   -2.2310    0.0000 C   0  0
   -2.8570   -2.4030    0.0000 C   0  0  2  0  0  0
   -3.1120   -3.1870    0.0000 C   0  0  1  0  0  0
   -2.3050   -3.0160    0.0000 C   0  0
   -3.8770   -5.5410    0.0000 O   0  0
   -4.6840   -5.7130    0.0000 S   0  0
   -4.8550   -4.9060    0.0000 O   0  0
   -4.5120   -6.5200    0.0000 O   0  0
   -5.4910   -5.8840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 26  3  1  1
  4  5  1  0
  5  6  2  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 21 22  1  6
 21 23  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  6
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <Synonyms>
Cholesterol sulfate

> <Source_Id>
HMDB00653

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholesterol sulfate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12195

> <Molecular_Formula>
C27H46O4S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.311681

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   -6.9140   -0.3350    0.0000 C   0  0
   -6.3620   -0.9480    0.0000 C   0  0
   -5.5540   -0.7760    0.0000 C   0  0
   -6.6590    0.4500    0.0000 C   0  0
   -5.8520    0.6210    0.0000 C   0  0
   -5.5970    1.4060    0.0000 C   0  0
   -4.7900    1.5780    0.0000 C   0  0
   -4.2380    0.9640    0.0000 C   0  0  1  0  0  0
   -3.4310    1.1360    0.0000 C   0  0  2  0  0  0
   -3.0180    1.8500    0.0000 C   0  0
   -2.2110    1.6790    0.0000 C   0  0
   -2.1250    0.8580    0.0000 C   0  0  2  0  0  0
   -1.4100    0.4460    0.0000 C   0  0  1  0  0  0
   -0.6960    0.8580    0.0000 C   0  0
    0.0180    0.4460    0.0000 C   0  0
    0.7330    0.8580    0.0000 C   0  0
    1.4470    0.4460    0.0000 C   0  0
    1.0350   -0.2690    0.0000 C   0  0
    1.8600    1.1600    0.0000 C   0  0
   -1.4100   -0.3790    0.0000 C   0  0
   -2.8790    0.5230    0.0000 C   0  0  2  0  0  0
   -2.2660   -0.0290    0.0000 C   0  0
   -3.1340   -0.2620    0.0000 C   0  0
   -3.9410   -0.4330    0.0000 C   0  0
   -4.4930    0.1800    0.0000 C   0  0  2  0  0  0
   -5.3000    0.0080    0.0000 C   0  0  1  0  0  0
   -4.7480   -0.6050    0.0000 C   0  0
   -7.7200   -0.5060    0.0000 O   0  0
   -4.5350    2.3620    0.0000 O   0  0
   -2.5820   -0.8750    0.0000 O   0  0
    2.1620    0.0330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  0
  2  3  1  0
 26  3  1  1
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 29  1  0
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 31  1  0
 21 22  1  6
 21 23  1  1
 23 24  1  0
 23 30  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
Cholestane-3,7,12,25-tetrol

> <Source_Id>
HMDB00655

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholestane-3,7,12,25-tetrol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C

> <MMDid>
12196

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   10.8380   -0.5300    0.0000 S   0  0
   11.5530   -1.7670    0.0000 S   0  0
    7.9800   -0.5300    0.0000 O   0  0
    8.6950   -1.7670    0.0000 O   0  0
   13.6960    0.2950    0.0000 O   0  0
   12.9820    0.7080    0.0000 O   0  0
   16.5540    0.2950    0.0000 O   0  0
   17.2680   -0.9420    0.0000 O   0  0
   10.1240    1.5330    0.0000 O   0  0
   10.8380    2.7700    0.0000 O   0  0
   12.9820   -0.9420    0.0000 N   0  0
    9.4090    0.2950    0.0000 N   0  0
   15.8400   -1.7670    0.0000 N   0  0
   11.5530    0.7080    0.0000 N   0  0
   15.1250   -0.5300    0.0000 C   0  0
   14.4100   -0.9420    0.0000 C   0  0
   12.2670   -0.5300    0.0000 C   0  0  1  0  0  0
   15.8400   -0.9420    0.0000 C   0  0  1  0  0  0
    9.4090   -0.5300    0.0000 C   0  0  1  0  0  0
   10.1240   -0.9420    0.0000 C   0  0
   13.6960   -0.5300    0.0000 C   0  0
    8.6950   -0.9420    0.0000 C   0  0
   11.5530   -0.9420    0.0000 C   0  0
   12.2670    0.2950    0.0000 C   0  0
   16.5540   -0.5300    0.0000 C   0  0
   11.5530    1.5330    0.0000 C   0  0
   10.8380    1.9450    0.0000 C   0  0
  1 20  1  0
  1 23  1  0
  2 23  2  0
  3 22  1  0
  4 22  1  0
  5 21  2  0
  6 24  2  0
  7 25  1  0
  8 25  2  0
  9 27  1  0
 10 27  2  0
 17 11  1  1
 11 21  1  0
 19 12  1  1
 18 13  1  1
 14 24  1  0
 14 26  1  0
 15 16  1  0
 15 18  1  0
 16 21  1  0
 17 23  1  0
 17 24  1  0
 18 25  1  0
 19 20  1  0
 19 22  1  0
 26 27  1  0
M  END
> <Synonyms>
Cysteineglutathione disulfide

> <Source_Id>
HMDB00656

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cysteineglutathione disulfide

> <Canonical_Smiles>
N[C@@H](CSC(=S)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(O)O

> <MMDid>
12197

> <Molecular_Formula>
C13H22N4O8S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.087908

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
   12.1240   -1.9270    0.0000 C   0  0
   11.4100   -1.5140    0.0000 C   0  0
   10.6950   -1.9270    0.0000 C   0  0
    9.9810   -1.5140    0.0000 C   0  0
    9.2660   -1.9270    0.0000 C   0  0
    8.5520   -1.5140    0.0000 C   0  0
    7.8380   -1.9270    0.0000 C   0  0
    7.1230   -1.5140    0.0000 C   0  0
    6.4090   -1.9270    0.0000 C   0  0
    5.6940   -1.5140    0.0000 C   0  0
    5.6940   -0.6890    0.0000 C   0  0
    6.4090   -0.2770    0.0000 C   0  0
    6.4090    0.5480    0.0000 C   0  0
    7.1230    0.9610    0.0000 C   0  0
    7.1230    1.7860    0.0000 C   0  0
    7.8380    2.1980    0.0000 C   0  0
   12.1240   -2.7520    0.0000 O   0  0
   12.8390   -1.5140    0.0000 O   0  0
   13.5530   -1.9270    0.0000 C   0  0
   13.5530   -2.7520    0.0000 C   0  0
   14.2680   -3.1640    0.0000 C   0  0
   14.2680   -1.5140    0.0000 C   0  0
   14.9820   -1.9270    0.0000 C   0  0
   15.6970   -1.5140    0.0000 C   0  0
   16.4110   -1.9270    0.0000 C   0  0
   16.4110   -2.7520    0.0000 C   0  0
   17.1260   -3.1640    0.0000 C   0  0
   17.9100   -2.9090    0.0000 C   0  0
   18.3950   -3.5770    0.0000 C   0  0
   17.9100   -4.2440    0.0000 C   0  0  2  0  0  0
   18.1650   -5.0290    0.0000 C   0  0  1  0  0  0
   17.6130   -5.6420    0.0000 C   0  0
   17.8680   -6.4260    0.0000 C   0  0
   17.3160   -7.0400    0.0000 C   0  0
   17.5710   -7.8240    0.0000 C   0  0
   18.3780   -7.9960    0.0000 C   0  0
   17.0190   -8.4370    0.0000 C   0  0
   18.9720   -5.2000    0.0000 C   0  0
   17.1260   -3.9890    0.0000 C   0  0  2  0  0  0
   17.2120   -4.8100    0.0000 C   0  0
   16.4110   -4.4020    0.0000 C   0  0
   15.6970   -3.9890    0.0000 C   0  0
   15.6970   -3.1640    0.0000 C   0  0
   14.9820   -2.7520    0.0000 C   0  0  1  0  0  0
   14.9820   -3.5770    0.0000 C   0  0
  1  2  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 44 21  1  1
 22 23  1  0
 23 24  2  0
 23 44  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 43  1  0
 27 28  1  0
 27 39  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 39  1  0
 31 32  1  0
 31 38  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 39 40  1  6
 39 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
M  END
> <Synonyms>
CE(16:1(9Z))

> <Source_Id>
HMDB00658

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC1CC[C@]2(C)C3CC[C@]4(C)[C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
12198

> <Molecular_Formula>
C43H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.56888

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    1.0400   -1.3440    0.0000 C   0  0  2  0  0  0
    1.3200   -2.1200    0.0000 C   0  0
    2.1320   -2.2650    0.0000 C   0  0
    1.5710   -0.7130    0.0000 C   0  0
    2.3830   -0.8580    0.0000 C   0  0  1  0  0  0
    2.9150   -0.2270    0.0000 C   0  0
    3.7270   -0.3730    0.0000 C   0  0
    4.0080   -1.1480    0.0000 C   0  0  1  0  0  0
    4.8200   -1.2940    0.0000 C   0  0  2  0  0  0
    5.4710   -0.7870    0.0000 C   0  0
    6.1540   -1.2500    0.0000 C   0  0
    5.9250   -2.0430    0.0000 C   0  0  2  0  0  0
    6.4310   -2.6940    0.0000 C   0  0  1  0  0  0
    7.2480   -2.5810    0.0000 C   0  0
    7.7550   -3.2330    0.0000 C   0  0
    8.5720   -3.1200    0.0000 C   0  0
    6.1200   -3.4580    0.0000 C   0  0
    5.1000   -2.0700    0.0000 C   0  0  2  0  0  0
    5.4600   -2.8120    0.0000 C   0  0
    4.5680   -2.7000    0.0000 C   0  0  2  0  0  0
    3.7560   -2.5550    0.0000 C   0  0
    3.4760   -1.7790    0.0000 C   0  0  2  0  0  0
    2.6640   -1.6340    0.0000 C   0  0  1  0  0  0
    2.9440   -2.4100    0.0000 C   0  0
    8.8830   -2.3560    0.0000 O   0  0
    9.0780   -3.7710    0.0000 O   0  0
    4.8490   -3.4760    0.0000 O   0  0
    4.3170   -4.1070    0.0000 S   0  0
    3.6860   -3.5750    0.0000 O   0  0
    4.9470   -4.6390    0.0000 O   0  0
    3.7850   -4.7380    0.0000 O   0  0
    0.2270   -1.1980    0.0000 O   0  0
   -0.0530   -0.4220    0.0000 S   0  0
    0.7230   -0.1420    0.0000 O   0  0
   -0.8290   -0.7030    0.0000 O   0  0
   -0.3330    0.3540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 32  1  1
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <Synonyms>
Deoxycholic acid disulfate

> <Source_Id>
HMDB00659

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxycholic acid disulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)O)[C@]12C)OS(=O)(=O)O

> <MMDid>
12199

> <Molecular_Formula>
C24H40O10S2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.206292

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
   13.5920  -10.9490    0.0000 F   0  0
   12.7660  -10.9490    0.0000 F   0  0
  1  2  1  0
M  END
> <Synonyms>
Fluorine

> <Source_Id>
HMDB00662

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fluorine

> <Canonical_Smiles>
FF

> <MMDid>
12200

> <Molecular_Formula>
F2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
37.9968064

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    5.2860    1.6290    0.0000 O   0  0
    4.5720   -0.4340    0.0000 O   0  0
    6.0010   -0.4340    0.0000 O   0  0
    3.8570    1.6290    0.0000 O   0  0
    7.4300    0.3910    0.0000 O   0  0
    3.1430   -0.4340    0.0000 O   0  0
    6.7150    1.6290    0.0000 O   0  0
    2.4280    0.8040    0.0000 O   0  0
    5.2860    0.8040    0.0000 C   0  0  1  0  0  0
    4.5720    0.3910    0.0000 C   0  0  1  0  0  0
    6.0010    0.3910    0.0000 C   0  0  1  0  0  0
    3.8570    0.8040    0.0000 C   0  0  2  0  0  0
    6.7150    0.8040    0.0000 C   0  0
    3.1430    0.3910    0.0000 C   0  0
  9  1  1  6
 10  2  1  6
 11  3  1  1
 12  4  1  6
  5 13  1  0
  6 14  1  0
  7 13  2  0
  8 14  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Synonyms>
Glucaric acid

> <Source_Id>
HMDB00663

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucaric acid

> <Canonical_Smiles>
O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@@H](O)C(=O)O

> <MMDid>
12201

> <Molecular_Formula>
C6H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.03757

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.8640   -1.5220    0.0000 C   0  0  1  0  0  0
    2.1440   -2.2970    0.0000 C   0  0
    2.9560   -2.4430    0.0000 C   0  0
    2.3950   -0.8910    0.0000 C   0  0
    3.2080   -1.0360    0.0000 C   0  0  1  0  0  0
    3.7390   -0.4050    0.0000 C   0  0  2  0  0  0
    4.5520   -0.5500    0.0000 C   0  0
    4.8320   -1.3260    0.0000 C   0  0  1  0  0  0
    5.6440   -1.4720    0.0000 C   0  0  2  0  0  0
    6.2950   -0.9650    0.0000 C   0  0
    6.9780   -1.4280    0.0000 C   0  0
    6.7490   -2.2210    0.0000 C   0  0  2  0  0  0
    7.2550   -2.8720    0.0000 C   0  0  1  0  0  0
    8.0720   -2.7590    0.0000 C   0  0
    8.5790   -3.4110    0.0000 C   0  0
    9.3960   -3.2980    0.0000 C   0  0
    6.9440   -3.6360    0.0000 C   0  0
    5.9240   -2.2480    0.0000 C   0  0  2  0  0  0
    6.2840   -2.9900    0.0000 C   0  0
    5.3920   -2.8780    0.0000 C   0  0
    4.5800   -2.7330    0.0000 C   0  0
    4.3000   -1.9570    0.0000 C   0  0  2  0  0  0
    3.4880   -1.8120    0.0000 C   0  0  1  0  0  0
    3.7680   -2.5880    0.0000 C   0  0
    9.7070   -2.5340    0.0000 O   0  0
    9.9020   -3.9490    0.0000 O   0  0
    3.4590    0.3710    0.0000 O   0  0
    1.0520   -1.3760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 27  1  1
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Isohyodeoxycholic acid
LMST04010026

> <Source_Id>
HMDB00664
LMST04010026

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Isohyodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12202

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    3.5610   -1.5150    0.0000 O   0  0
    4.2760    0.5480    0.0000 O   0  0
    4.9900   -0.6900    0.0000 O   0  0
    2.1320   -0.6900    0.0000 C   0  0
    2.8460   -0.2770    0.0000 C   0  0
    3.5610   -0.6900    0.0000 C   0  0
    1.4180   -0.2770    0.0000 C   0  0
    2.1320   -1.5150    0.0000 C   0  0
    4.2760   -0.2770    0.0000 C   0  0
  1  6  1  0
  2  9  1  0
  3  9  2  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  6  9  1  0
M  END
> <Synonyms>
Leucinic acid

> <Source_Id>
HMDB00665

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Leucinic acid

> <Canonical_Smiles>
CC(C)CC(O)C(=O)O

> <MMDid>
12203

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   -0.2330   -1.2060    0.0000 C   0  0
    0.4810   -0.7940    0.0000 C   0  0
    1.1960   -1.2060    0.0000 C   0  0
    1.9100   -0.7940    0.0000 C   0  0
    2.6250   -1.2060    0.0000 C   0  0
    3.3390   -0.7940    0.0000 C   0  0
    4.0540   -1.2060    0.0000 C   0  0
   -0.9480   -0.7940    0.0000 O   0  0
   -0.2330   -2.0310    0.0000 O   0  0
  1  2  1  0
  1  8  2  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Synonyms>
Heptanoic acid
heptanoate
LMFA01010007
Heptanoic Acid

> <Source_Id>
HMDB00666
CPD-7619
LMFA01010007
DB02938

> <Source>
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Heptanoic acid

> <Canonical_Smiles>
CCCCCCC(=O)O

> <MMDid>
12204

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   -0.6790    2.0830    0.0000 C   0  0
   -1.3930    0.8460    0.0000 N   0  0
   -0.6790    1.2580    0.0000 C   0  0  1  0  0  0
    0.0360    0.8460    0.0000 C   0  0
    0.0360    0.0210    0.0000 C   0  0
    0.7500   -0.3920    0.0000 C   0  0
    0.7500   -1.2170    0.0000 C   0  0
    0.0360   -1.6290    0.0000 C   0  0
    0.0360   -2.4540    0.0000 O   0  0
   -0.6790   -2.8670    0.0000 C   0  0
   -0.6790   -3.6920    0.0000 C   0  0
   -1.3930   -4.1040    0.0000 C   0  0
   -2.1080   -3.6920    0.0000 C   0  0
   -2.8220   -4.1040    0.0000 O   0  0
   -2.1080   -2.8670    0.0000 C   0  0
   -1.3930   -2.4540    0.0000 C   0  0
   -0.6790   -1.2170    0.0000 C   0  0
   -0.6790   -0.3920    0.0000 C   0  0
    0.0360    2.4960    0.0000 O   0  0
   -1.3930    2.4960    0.0000 O   0  0
  1  3  1  0
  1 19  2  0
  1 20  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 17  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 17 18  1  0
M  END
> <Synonyms>
L-Thyronine

> <Source_Id>
HMDB00667

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Thyronine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O

> <MMDid>
12205

> <Molecular_Formula>
C15H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.100109

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   10.1540   -7.2060    0.0000 C   0  0
   10.1550   -4.0140    0.0000 C   0  0
    9.6260   -6.5720    0.0000 C   0  0
    9.8560   -3.2450    0.0000 C   0  0
   13.0210   -7.6050    0.0000 C   0  0
   13.0140   -3.5060    0.0000 C   0  0
   15.0520   -5.5380    0.0000 C   0  0
   10.9540   -5.6030    0.0000 C   0  0
   11.5280   -7.6180    0.0000 C   0  0
   11.5510   -3.5480    0.0000 C   0  0
   14.5140   -7.5920    0.0000 C   0  0
   15.0390   -4.0450    0.0000 C   0  0
   15.8800   -7.1620    0.0000 C   0  0
   14.6030   -2.6780    0.0000 C   0  0
   10.9670   -7.0670    0.0000 C   0  0
   10.9700   -4.1390    0.0000 C   0  0
   12.2850   -7.2020    0.0000 C   0  0
   12.2860   -3.8930    0.0000 C   0  0
   13.7200   -7.2190    0.0000 C   0  0
   14.6360   -4.8100    0.0000 C   0  0
   11.3410   -6.3020    0.0000 C   0  0
   11.3280   -4.8380    0.0000 C   0  0
   13.7200   -3.8810    0.0000 C   0  0
   14.6780   -6.2440    0.0000 C   0  0
    8.8130   -6.7110    0.0000 C   0  0
    9.0400   -3.1200    0.0000 C   0  0
   15.0660   -7.0310    0.0000 C   0  0
   14.4780   -3.4940    0.0000 C   0  0
   12.1620   -6.4420    0.0000 N   0  0
   12.1170   -4.6850    0.0000 N   0  0
   13.8600   -6.4270    0.0000 N   0  0
   13.8740   -4.6990    0.0000 N   0  0
   16.4010   -6.5220    0.0000 O   0  0
   13.9600   -2.1620    0.0000 O   0  0
    8.5270   -7.4850    0.0000 O   0  0
    8.2860   -6.0760    0.0000 O   0  0
    8.7400   -2.3520    0.0000 O   0  0
    8.5240   -3.7640    0.0000 O   0  0
   16.1740   -7.9330    0.0000 C   0  0
   15.3720   -2.3790    0.0000 C   0  0
   14.6600   -8.4040    0.0000 C   0  0
   11.4050   -2.7360    0.0000 C   0  0
   11.4150   -8.4360    0.0000 C   0  0
   15.8550   -3.9180    0.0000 C   0  0
  1  3  1  0
  1 15  1  0
  2  4  1  0
  2 16  1  0
  3 25  1  0
  4 26  1  0
  5 17  2  0
  5 19  1  0
  6 18  2  0
  6 23  1  0
  7 20  2  0
  7 24  1  0
  8 21  2  0
  8 22  1  0
  9 15  2  0
  9 17  1  0
  9 43  1  0
 10 16  2  0
 10 18  1  0
 10 42  1  0
 11 19  2  0
 11 27  1  0
 11 41  1  0
 12 20  1  0
 12 28  2  0
 12 44  1  0
 13 27  1  0
 13 33  1  0
 13 39  1  0
 14 28  1  0
 14 34  1  0
 14 40  1  0
 15 21  1  0
 16 22  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 29  1  0
 22 30  2  0
 23 28  1  0
 23 32  2  0
 24 27  2  0
 24 31  1  0
 25 35  1  0
 25 36  2  0
 26 37  1  0
 26 38  2  0
M  END
> <Synonyms>
Hematoporphyrin IX

> <Source_Id>
HMDB00668

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hematoporphyrin IX

> <Canonical_Smiles>
CC(O)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC(=O)O)C(=C4C)CCC(=O)O)c(C)c3C(C)O

> <MMDid>
12206

> <Molecular_Formula>
C34H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.279136

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    3.4190   -3.2840    0.0000 C   0  0
    4.1330   -2.8720    0.0000 C   0  0
    4.8480   -3.2840    0.0000 C   0  0
    5.5620   -2.8720    0.0000 C   0  0
    6.2760   -3.2840    0.0000 C   0  0
    6.9910   -2.8720    0.0000 C   0  0
    7.7050   -3.2840    0.0000 C   0  0
    8.4200   -2.8720    0.0000 C   0  0
    9.1340   -3.2840    0.0000 C   0  0
    9.8490   -2.8720    0.0000 C   0  0
   10.5630   -3.2840    0.0000 C   0  0
   11.2780   -2.8720    0.0000 C   0  0
   11.9920   -3.2840    0.0000 C   0  0
   12.7070   -2.8720    0.0000 C   0  0
   13.4210   -3.2840    0.0000 C   0  0
   14.1360   -2.8720    0.0000 C   0  0
    2.7040   -2.8720    0.0000 O   0  0
    3.4190   -4.1090    0.0000 O   0  0
   14.1360   -2.0470    0.0000 O   0  0
   14.8500   -3.2840    0.0000 O   0  0
  1  2  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 19  2  0
 16 20  1  0
M  END
> <Synonyms>
Hexadecanedioic acid
LMFA01170022

> <Source_Id>
HMDB00672
LMFA01170022

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hexadecanedioic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
12207

> <Molecular_Formula>
C16H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.21441

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
    1.7660   -5.9590    0.0000 C   0  0  2  0  0  0
    1.0510   -6.3720    0.0000 C   0  0
    1.7660   -5.1340    0.0000 C   0  0
    1.0510   -4.7220    0.0000 O   0  0
    1.0510   -3.8970    0.0000 P   0  0
    1.8760   -3.8970    0.0000 O   0  0
    0.2260   -3.8970    0.0000 O   0  0
    1.0510   -3.0720    0.0000 O   0  0
    3.1950   -5.9590    0.0000 C   0  0
    3.9090   -6.3720    0.0000 C   0  0
    4.6240   -5.9590    0.0000 C   0  0
    5.3380   -6.3720    0.0000 C   0  0
    6.0530   -5.9590    0.0000 C   0  0
    6.7670   -6.3720    0.0000 C   0  0
    7.4820   -5.9590    0.0000 C   0  0
    8.1960   -6.3720    0.0000 C   0  0
    8.9110   -5.9590    0.0000 C   0  0
    9.6250   -6.3720    0.0000 C   0  0
   10.3400   -5.9590    0.0000 C   0  0
   11.0540   -6.3720    0.0000 C   0  0
   11.7680   -5.9590    0.0000 C   0  0
   12.4830   -6.3720    0.0000 C   0  0
   13.1970   -5.9590    0.0000 C   0  0
   13.9120   -6.3720    0.0000 C   0  0
    3.1950   -5.1340    0.0000 O   0  0
    2.4800   -6.3720    0.0000 O   0  0
   -0.3780   -6.3720    0.0000 C   0  0
   -1.0920   -5.9590    0.0000 C   0  0
   -1.8060   -6.3720    0.0000 C   0  0
   -2.5210   -5.9590    0.0000 C   0  0
   -3.2350   -6.3720    0.0000 C   0  0
   -3.9500   -5.9590    0.0000 C   0  0
   -4.6640   -6.3720    0.0000 C   0  0
   -5.3790   -5.9590    0.0000 C   0  0
   -6.0930   -6.3720    0.0000 C   0  0
   -6.8080   -5.9590    0.0000 C   0  0
   -7.5220   -6.3720    0.0000 C   0  0
   -8.2370   -5.9590    0.0000 C   0  0
   -8.9510   -6.3720    0.0000 C   0  0
   -9.6660   -5.9590    0.0000 C   0  0
  -10.3800   -6.3720    0.0000 C   0  0
  -11.0950   -5.9590    0.0000 C   0  0
   -0.3780   -7.1970    0.0000 O   0  0
    0.3370   -5.9590    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1 26  1  6
  2 44  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  1  0
  9 25  2  0
  9 26  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 27 28  1  0
 27 43  2  0
 27 44  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
Dipalmitoylphosphatidic acid
PA(16:0/16:0)
LMGP10010027

> <Source_Id>
HMDB00674
HMDB07857
LMGP10010027

> <Source>
HMDB
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dipalmitoylphosphatidic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
12208

> <Molecular_Formula>
C35H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.473007

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    1.3480   -2.0200    0.0000 C   0  0
    2.0620   -0.7830    0.0000 N   0  0
    2.0620   -1.6080    0.0000 C   0  0  1  0  0  0
    2.7770   -2.0200    0.0000 C   0  0
    3.4910   -1.6080    0.0000 C   0  0
    4.2060   -2.0200    0.0000 S   0  0
    4.9200   -1.6080    0.0000 S   0  0
    5.6350   -2.0200    0.0000 C   0  0
    6.3490   -1.6080    0.0000 C   0  0
    7.0640   -2.0200    0.0000 C   0  0
    7.0640   -2.8450    0.0000 N   0  0
    7.7780   -1.6080    0.0000 C   0  0
    0.6340   -1.6080    0.0000 O   0  0
    1.3480   -2.8450    0.0000 O   0  0
    7.7780   -0.7830    0.0000 O   0  0
    8.4930   -2.0200    0.0000 O   0  0
  1  3  1  0
  1 13  2  0
  1 14  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 15  2  0
 12 16  1  0
M  END
> <Synonyms>
L-Homocystine

> <Source_Id>
HMDB00676

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Homocystine

> <Canonical_Smiles>
N[C@@H](CCSSCCC(N)C(=O)O)C(=O)O

> <MMDid>
12209

> <Molecular_Formula>
C8H16N2O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.05515

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.1530   -1.1560    0.0000 C   0  0
    1.5820   -1.1560    0.0000 N   0  0
    0.8680   -0.7430    0.0000 C   0  0
   -0.5610   -0.7430    0.0000 O   0  0
    0.1530   -1.9810    0.0000 O   0  0
    2.2960   -0.7430    0.0000 C   0  0
    2.2960    0.0820    0.0000 O   0  0
    3.0110   -1.1560    0.0000 C   0  0
    3.7250   -0.7430    0.0000 C   0  0
    3.7250    0.0820    0.0000 C   0  0
    4.4400   -1.1560    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
Isovalerylglycine

> <Source_Id>
HMDB00678

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isovalerylglycine

> <Canonical_Smiles>
CC(C)CC(=O)NCC(=O)O

> <MMDid>
12210

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.6440    0.3010    0.0000 C   0  0
    2.6440   -0.5240    0.0000 C   0  0
    1.9300   -0.9370    0.0000 C   0  0
    1.2160   -0.5240    0.0000 C   0  0
    1.2160    0.3010    0.0000 C   0  0
    1.9300    0.7130    0.0000 C   0  0
    0.4310   -0.7790    0.0000 C   0  0
   -0.0540   -0.1120    0.0000 C   0  0
    0.4310    0.5560    0.0000 N   0  0
    0.1760   -1.5640    0.0000 O   0  0
   -0.6310   -1.7350    0.0000 S   0  0
   -0.8030   -0.9280    0.0000 O   0  0
   -0.4600   -2.5420    0.0000 O   0  0
   -1.4380   -1.9070    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  END
> <Synonyms>
Indoxyl sulfate

> <Source_Id>
HMDB00682

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Indoxyl sulfate

> <Canonical_Smiles>
OS(=O)(=O)Oc1c[nH]c2ccccc12

> <MMDid>
12211

> <Molecular_Formula>
C8H7NO4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.00958

$$$$

  SciTegic01210910592D

 45 49  0  0  0  0            999 V2000
   -2.0210   -2.4440    0.0000 C   0  0
   -1.4600   -2.9950    0.0000 C   0  0
   -0.7020   -2.5790    0.0000 C   0  0
   -0.8260   -1.8190    0.0000 N   0  0
   -1.6470   -1.6800    0.0000 C   0  0
   -1.4370    1.0750    0.0000 C   0  0
   -2.0170    0.4840    0.0000 C   0  0
   -1.6600   -0.2160    0.0000 C   0  0
   -0.8710   -0.0620    0.0000 N   0  0
   -0.7020    0.7300    0.0000 C   0  0
   -2.0340   -0.9800    0.0000 C   0  0
    2.0520    0.5780    0.0000 C   0  0
    1.4900    1.1290    0.0000 C   0  0
    0.7330    0.7420    0.0000 C   0  0
    0.8860   -0.0760    0.0000 N   0  0
    1.6480   -0.1870    0.0000 C   0  0
    0.0270    1.1170    0.0000 C   0  0
    1.5260   -2.9690    0.0000 C   0  0
    2.0780   -2.4080    0.0000 C   0  0
    1.6900   -1.6210    0.0000 C   0  0
    0.8720   -1.8040    0.0000 N   0  0
    0.7320   -2.5960    0.0000 C   0  0
    0.0330   -2.9820    0.0000 C   0  0
    2.0650   -0.9150    0.0000 C   0  0
    1.6160    1.9450    0.0000 C   0  0
    2.3840    2.2440    0.0000 C   0  0
    2.5090    3.0600    0.0000 C   0  0
    1.8660    3.5760    0.0000 O   0  0
    3.2780    3.3590    0.0000 O   0  0
    2.8920   -2.5390    0.0000 C   0  0
   -3.1200   -3.3570    0.0000 C   0  0
   -3.9330   -3.4960    0.0000 C   0  0
   -4.2190   -4.2700    0.0000 O   0  0
   -4.4610   -2.8620    0.0000 O   0  0
    1.6720   -3.7820    0.0000 C   0  0
   -1.5830    1.8870    0.0000 C   0  0
   -0.9520    2.4190    0.0000 C   0  0
   -1.0980    3.2310    0.0000 C   0  0
   -1.8740    3.5110    0.0000 O   0  0
   -0.4680    3.7630    0.0000 O   0  0
   -2.8330    0.6090    0.0000 C   0  0
   -2.8340   -2.5830    0.0000 C   0  0
    2.8670    0.7050    0.0000 C   0  0
    1.0410   -4.3130    0.0000 C   0  0
   -1.5730   -3.8130    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 42  1  0
  2  3  1  0
  2 45  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 36  1  0
  7  8  1  0
  7 41  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 43  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 35  1  0
 19 20  2  0
 19 30  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 31 32  1  0
 31 42  1  0
 32 33  2  0
 32 34  1  0
 35 44  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <Synonyms>
Harderoporphyrin

> <Source_Id>
HMDB00683

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Harderoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC(=O)O)C(=C3CCC(=O)O)C

> <MMDid>
12212

> <Molecular_Formula>
C35H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.263486

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9530   -1.7280    0.0000 C   0  0  1  0  0  0
    2.2330   -2.5040    0.0000 C   0  0
    3.0450   -2.6490    0.0000 C   0  0
    2.4850   -1.0970    0.0000 C   0  0
    3.2970   -1.2420    0.0000 C   0  0  1  0  0  0
    3.8290   -0.6120    0.0000 C   0  0
    4.6410   -0.7570    0.0000 C   0  0  1  0  0  0
    4.9210   -1.5330    0.0000 C   0  0  1  0  0  0
    5.7330   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3840   -1.1720    0.0000 C   0  0
    7.0670   -1.6350    0.0000 C   0  0
    6.8380   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3440   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1620   -2.9660    0.0000 C   0  0
    8.6680   -3.6170    0.0000 C   0  0
    9.4850   -3.5040    0.0000 C   0  0
    7.0340   -3.8430    0.0000 C   0  0
    6.0140   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3730   -3.1960    0.0000 C   0  0
    5.4820   -3.0850    0.0000 C   0  0
    4.6700   -2.9390    0.0000 C   0  0
    4.3890   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5770   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8580   -2.7940    0.0000 C   0  0
    9.7960   -2.7400    0.0000 O   0  0
    9.9920   -4.1550    0.0000 O   0  0
    5.1730   -0.1260    0.0000 O   0  0
    1.1410   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Isoursodeoxycholic acid
LMST04010035

> <Source_Id>
HMDB00686
LMST04010035

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Isoursodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12213

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    2.4160    0.6550    0.0000 N   0  3
    3.1310    0.2420    0.0000 C   0  0
    3.1310   -0.5830    0.0000 C   0  0
    2.4160   -0.9950    0.0000 C   0  0
    1.7020   -0.5830    0.0000 C   0  0
    0.9870   -0.9950    0.0000 O   0  5
    1.7020    0.2420    0.0000 O   0  0
    2.8290    1.3690    0.0000 C   0  0
    1.7020    1.0670    0.0000 C   0  0
    2.0040   -0.0600    0.0000 C   0  0
    3.8450   -0.9950    0.0000 O   0  0
    4.5600   -0.5830    0.0000 C   0  0
    5.2740   -0.9950    0.0000 C   0  0
    5.9890   -0.5830    0.0000 C   0  0
    5.9890    0.2420    0.0000 C   0  0
    6.7030   -0.9950    0.0000 C   0  0
    4.5600    0.2420    0.0000 O   0  0
  1  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  CHG  2   1   1   6  -1
M  END
> <Synonyms>
Isovalerylcarnitine

> <Source_Id>
HMDB00688

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isovalerylcarnitine

> <Canonical_Smiles>
CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12214

> <Molecular_Formula>
C12H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.162709

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   -0.5080   -0.7700    0.0000 C   0  0
    0.2060   -0.3570    0.0000 C   0  0
    0.9210   -0.7700    0.0000 C   0  0
    1.6350   -0.3570    0.0000 C   0  0
    1.6350    0.4680    0.0000 C   0  0
    2.3500   -0.7700    0.0000 C   0  0
   -1.2230   -0.3570    0.0000 O   0  0
   -0.5080   -1.5950    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <Synonyms>
Isocaproic acid
LMFA01020076
4-Methyl Valeric Acid

> <Source_Id>
HMDB00689
LMFA01020076
DB03993

> <Source>
HMDB
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Isocaproic acid

> <Canonical_Smiles>
CC(C)CCC(=O)O

> <MMDid>
12215

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

 39 40  0  0  1  0            999 V2000
   13.4370   -2.7600    0.0000 C   0  0
   13.4370   -3.5850    0.0000 C   0  0  1  0  0  0
   13.4370   -5.2350    0.0000 C   0  0  1  0  0  0
   14.1520   -4.8220    0.0000 C   0  0  1  0  0  0
   17.0100   -3.9970    0.0000 C   0  0  2  0  0  0
   14.1520   -3.9970    0.0000 C   0  0  1  0  0  0
   17.0100   -4.8220    0.0000 C   0  0  2  0  0  0
   16.2950   -3.5850    0.0000 C   0  0  1  0  0  0
   16.2950   -5.2350    0.0000 C   0  0  1  0  0  0
   16.2950   -6.0600    0.0000 C   0  0
   12.7230   -4.8220    0.0000 C   0  0  2  0  0  0
   15.5810   -3.9970    0.0000 C   0  0  2  0  0  0
   13.4370   -6.0600    0.0000 N   0  0
   14.8660   -5.2350    0.0000 O   0  5
   17.7240   -3.5850    0.0000 O   0  0
   15.5810   -6.4720    0.0000 O   0  5
   17.0100   -6.4720    0.0000 O   0  0
   13.5480   -1.5220    0.0000 O   0  0
   11.8980   -1.5220    0.0000 O   0  0
   12.7230   -0.6970    0.0000 O   0  0
   17.4220   -3.0620    0.0000 O   0  0
   16.5970   -1.6330    0.0000 O   0  0
   17.7240   -1.9350    0.0000 O   0  0
   13.3270   -7.2970    0.0000 O   0  0
   14.9770   -7.2970    0.0000 O   0  0
   14.1520   -8.1220    0.0000 O   0  0
   17.7240   -5.2350    0.0000 O   0  0
   12.0080   -5.2350    0.0000 O   0  0
   12.7230   -2.3470    0.0000 O   0  0
   12.7230   -3.9970    0.0000 O   0  0
   14.8660   -3.5850    0.0000 O   0  0
   15.5810   -4.8220    0.0000 O   0  0
   16.2950   -2.7600    0.0000 O   0  0
   14.1520   -6.4720    0.0000 O   0  0
   12.7230   -1.5220    0.0000 S   0  0
   17.0100   -2.3470    0.0000 S   0  0
   14.1520   -7.2970    0.0000 S   0  0
   11.2940   -4.8220    0.0000 C   0  0
   17.7240   -6.0600    0.0000 C   0  0
  2  1  1  1
  1 29  1  0
  2  6  1  0
  2 30  1  0
  3  4  1  0
  3 11  1  0
  3 13  1  6
  4  6  1  0
  4 14  1  1
  5  7  1  0
  5  8  1  0
  5 15  1  6
  6 31  1  6
  7  9  1  0
  7 27  1  1
  8 12  1  0
  8 33  1  1
  9 10  1  1
  9 32  1  0
 10 16  1  0
 10 17  2  0
 11 28  1  6
 11 30  1  0
 12 31  1  1
 12 32  1  0
 13 34  1  0
 18 35  1  0
 19 35  2  0
 20 35  2  0
 21 36  1  0
 22 36  2  0
 23 36  2  0
 24 37  2  0
 25 37  2  0
 26 37  1  0
 27 39  1  0
 28 38  1  0
 29 35  1  0
 33 36  1  0
 34 37  1  0
M  CHG  2  14  -1  16  -1
M  END
> <Synonyms>
Heparan sulfate

> <Source_Id>
HMDB00693

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heparan sulfate

> <Canonical_Smiles>
CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H]([C@H](OC)[C@@H](O)[C@@H]2OS(=O)(=O)O)C(=O)[O-])[C@@H]([O-])[C@@H]1NOS(=O)(=O)O

> <MMDid>
12216

> <Molecular_Formula>
C14H23NO21S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
636.991379

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
   -1.4110   -2.0170    0.0000 C   0  0
   -0.8500   -2.5680    0.0000 C   0  0
   -0.0930   -2.1520    0.0000 C   0  0
   -0.2160   -1.3910    0.0000 N   0  0
   -1.0370   -1.2520    0.0000 C   0  0
   -0.8270    1.5020    0.0000 C   0  0
   -1.4080    0.9110    0.0000 C   0  0
   -1.0500    0.2120    0.0000 C   0  0
   -0.2610    0.3650    0.0000 N   0  0
   -0.0920    1.1570    0.0000 C   0  0
   -1.4240   -0.5530    0.0000 C   0  0
    2.6610    1.0050    0.0000 C   0  0
    2.1000    1.5570    0.0000 C   0  0
    1.3420    1.1700    0.0000 C   0  0
    1.4960    0.3510    0.0000 N   0  0
    2.2580    0.2410    0.0000 C   0  0
    0.6360    1.5440    0.0000 C   0  0
    2.1360   -2.5420    0.0000 C   0  0
    2.6870   -1.9810    0.0000 C   0  0
    2.3000   -1.1940    0.0000 C   0  0
    1.4820   -1.3760    0.0000 N   0  0
    1.3420   -2.1680    0.0000 C   0  0
    0.6430   -2.5550    0.0000 C   0  0
    2.6740   -0.4880    0.0000 C   0  0
   -0.9630   -3.3850    0.0000 C   0  0
    3.5020   -2.1120    0.0000 C   0  0
    1.6510   -3.8860    0.0000 C   0  0
    2.2810   -3.3540    0.0000 C   0  0
    3.4760    1.1320    0.0000 C   0  0
    1.5820    2.8880    0.0000 C   0  0
    1.7070    3.7040    0.0000 C   0  0
    1.0630    4.2200    0.0000 O   0  0
    2.4750    4.0030    0.0000 O   0  0
   -1.7490    2.5940    0.0000 C   0  0
   -1.8950    3.4060    0.0000 C   0  0
   -2.6710    3.6860    0.0000 O   0  0
   -1.2650    3.9380    0.0000 O   0  0
   -0.9730    2.3140    0.0000 C   0  0
   -2.2230    1.0360    0.0000 C   0  0
   -2.7390    0.3930    0.0000 C   0  0
   -2.4400   -0.3760    0.0000 O   0  0
   -3.5550    0.5180    0.0000 O   0  0
   -3.6100   -3.8430    0.0000 O   0  0
   -3.3240   -3.0690    0.0000 C   0  0
   -3.8510   -2.4340    0.0000 O   0  0
   -2.2250   -2.1560    0.0000 C   0  0
   -2.5110   -2.9300    0.0000 C   0  0
    2.2250    2.3720    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 46  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 38  1  0
  7  8  1  0
  7 39  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 29  1  0
 13 14  1  0
 13 48  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 28  1  0
 19 20  2  0
 19 26  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 27 28  1  0
 30 31  1  0
 30 48  1  0
 31 32  2  0
 31 33  1  0
 34 35  1  0
 34 38  1  0
 35 36  2  0
 35 37  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 43 44  1  0
 44 45  2  0
 44 47  1  0
 46 47  1  0
M  END
> <Synonyms>
Isocoproporphyrin

> <Source_Id>
HMDB00697

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isocoproporphyrin

> <Canonical_Smiles>
CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)C(=C4CCC(=O)O)CC(=O)O)C(=C3C)CCC(=O)O

> <MMDid>
12217

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.7290   -1.4840    0.0000 C   0  0
    2.1580   -1.4840    0.0000 N   0  0
    1.4440   -1.0720    0.0000 C   0  0
    0.0150   -1.0720    0.0000 O   0  0
    0.7290   -2.3090    0.0000 O   0  0
    2.8730   -1.0720    0.0000 C   0  0
    3.5870   -1.4840    0.0000 C   0  0
    4.3020   -1.0720    0.0000 C   0  0
    5.0160   -1.4840    0.0000 C   0  0
    5.7310   -1.0720    0.0000 C   0  0
    6.4450   -1.4840    0.0000 C   0  0
    2.8730   -0.2470    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Hexanoylglycine

> <Source_Id>
HMDB00701

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexanoylglycine

> <Canonical_Smiles>
CCCCCC(=O)NCC(=O)O

> <MMDid>
12218

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.2750    0.6660    0.0000 O   0  0
    0.2750   -0.1590    0.0000 C   0  0
    0.9890   -0.5710    0.0000 C   0  0
    1.7040   -0.1590    0.0000 N   0  0
    2.4180   -0.5710    0.0000 C   0  0
    2.4180   -1.3960    0.0000 C   0  0
    3.1330   -1.8090    0.0000 O   0  0
    0.9890   -1.3960    0.0000 C   0  0
    1.7040   -1.8090    0.0000 N   0  0
    0.2750   -1.8090    0.0000 N   0  0
   -0.4400   -1.3960    0.0000 C   0  0
   -1.1540   -1.8090    0.0000 N   0  0
   -0.4400   -0.5710    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
Isoxanthopterin

> <Source_Id>
HMDB00704

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isoxanthopterin

> <Canonical_Smiles>
NC1=NC(=O)C2=C(N1)NC(=O)C=N2

> <MMDid>
12219

> <Molecular_Formula>
C6H5N5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.044325

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    2.2630   -0.1120    0.0000 N   0  3
    2.9780   -0.5250    0.0000 C   0  0
    2.9780   -1.3500    0.0000 C   0  0
    2.2630   -1.7620    0.0000 C   0  0
    1.5490   -1.3500    0.0000 C   0  0
    0.8340   -1.7620    0.0000 O   0  5
    3.6920   -1.7620    0.0000 O   0  0
    4.4070   -1.3500    0.0000 C   0  0
    5.1210   -1.7620    0.0000 C   0  0
    5.8360   -1.3500    0.0000 C   0  0
    6.5500   -1.7620    0.0000 C   0  0
    7.2650   -1.3500    0.0000 C   0  0
    7.9790   -1.7620    0.0000 C   0  0
    4.4070   -0.5250    0.0000 O   0  0
    1.5490   -0.5250    0.0000 O   0  0
    2.6760    0.6020    0.0000 C   0  0
    1.5490    0.3000    0.0000 C   0  0
    1.8510   -0.8260    0.0000 C   0  0
  1  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5 15  2  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  CHG  2   1   1   6  -1
M  END
> <Synonyms>
Hexanoylcarnitine

> <Source_Id>
HMDB00705

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexanoylcarnitine

> <Canonical_Smiles>
CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12220

> <Molecular_Formula>
C13H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.178359

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
    1.6470   -0.6230    0.0000 C   0  0
    2.3620    0.6150    0.0000 N   0  0
    1.6470    0.2020    0.0000 C   0  0  1  0  0  0
    0.9330    0.6150    0.0000 C   0  0
    0.2180    0.2020    0.0000 C   0  0
    0.2180   -0.6230    0.0000 C   0  0
   -0.4960   -1.0350    0.0000 C   0  0
   -1.2110   -0.6230    0.0000 C   0  0
   -1.2110    0.2020    0.0000 C   0  0
   -0.4960    0.6150    0.0000 C   0  0
    0.9330   -1.0350    0.0000 O   0  0
    2.3620   -1.0350    0.0000 O   0  0
    3.0760    0.2020    0.0000 C   0  0
    3.7910    1.4400    0.0000 N   0  0
    3.7910    0.6150    0.0000 C   0  0  1  0  0  0
    4.5050    0.2020    0.0000 C   0  0
    5.2200    0.6150    0.0000 C   0  0
    5.2200    1.4400    0.0000 O   0  0
    5.9340    0.2020    0.0000 O   0  0
    3.0760   -0.6230    0.0000 O   0  0
  1  3  1  0
  1 11  2  0
  1 12  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 13 15  1  0
 13 20  2  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Synonyms>
L-Aspartyl-L-phenylalanine

> <Source_Id>
HMDB00706

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Aspartyl-L-phenylalanine

> <Canonical_Smiles>
N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

> <MMDid>
12221

> <Molecular_Formula>
C13H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.105923

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    2.1720    2.6510    0.0000 C   0  0
    1.4580    3.0640    0.0000 C   0  0
    1.4580    3.8890    0.0000 O   0  0
    0.7430    2.6510    0.0000 C   0  0
    2.1720    1.8260    0.0000 O   0  0
    2.8870    3.0640    0.0000 O   0  0
    0.7430    1.8260    0.0000 C   0  0
    1.4580    1.4140    0.0000 C   0  0
    1.4580    0.5890    0.0000 C   0  0
    0.7430    0.1760    0.0000 C   0  0
    0.0290    0.5890    0.0000 C   0  0
    0.0290    1.4140    0.0000 C   0  0
    0.0290    3.0640    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  2  0
  2  4  1  0
  4  7  1  0
  4 13  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Synonyms>
4-Hydroxyphenylpyruvic acid

> <Source_Id>
HMDB00707

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylpyruvic acid

> <Canonical_Smiles>
OC(C(=O)C(=O)O)c1ccccc1

> <MMDid>
12222

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   23.0540   -7.8020    0.0000 C   0  0
   22.5020   -8.4150    0.0000 C   0  0  2  0  0  0
   22.7570   -9.2000    0.0000 C   0  0
   23.5640   -9.3710    0.0000 C   0  0  2  0  0  0
   24.1160   -8.7580    0.0000 C   0  0  2  0  0  0
   23.8610   -7.9740    0.0000 C   0  0
   23.8180  -10.1560    0.0000 C   0  0
   24.6260  -10.3270    0.0000 C   0  0  1  0  0  0
   25.1780   -9.7140    0.0000 C   0  0  2  0  0  0
   24.9230   -8.9300    0.0000 C   0  0  2  0  0  0
   25.9840   -9.8860    0.0000 C   0  0  1  0  0  0
   26.5360   -9.2730    0.0000 C   0  0  2  0  0  0
   26.2820   -8.4880    0.0000 C   0  0
   25.4750   -8.3170    0.0000 C   0  0
   26.3970  -10.6000    0.0000 C   0  0
   27.2040  -10.4290    0.0000 C   0  0
   27.2900   -9.6080    0.0000 C   0  0  2  0  0  0
   21.6950   -8.2440    0.0000 O   0  0
   27.1500   -8.7210    0.0000 C   0  0
   28.0050   -9.1960    0.0000 C   0  0  1  0  0  0
   24.6680   -8.1450    0.0000 C   0  0
   28.7190   -9.6080    0.0000 C   0  0
   29.4340   -9.1960    0.0000 C   0  0
   30.1480   -9.6080    0.0000 C   0  0
   28.0050   -8.3710    0.0000 C   0  0
   30.8620   -9.1960    0.0000 N   0  0
   30.1480  -10.4330    0.0000 O   0  0
   31.5770   -9.6080    0.0000 C   0  0
   32.2920   -9.1960    0.0000 C   0  0
   32.2920   -8.3710    0.0000 O   0  0
   33.0060   -9.6080    0.0000 O   0  0
   24.8800  -11.1120    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 32  1  1
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 20 25  1  6
 22 23  1  0
 23 24  1  0
 24 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <Synonyms>
Glycoursodeoxycholic acid

> <Source_Id>
HMDB00708

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycoursodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12223

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    3.2570   -1.9510    0.0000 C   0  0
    3.9720   -3.1890    0.0000 N   0  0
    3.9720   -2.3640    0.0000 C   0  0  1  0  0  0
    4.6860   -1.9510    0.0000 C   0  0
    2.5420   -2.3640    0.0000 O   0  0
    3.2570   -1.1260    0.0000 O   0  0
    5.4000   -2.3640    0.0000 S   0  0
    6.1150   -1.9510    0.0000 S   0  0
    6.8290   -2.3640    0.0000 C   0  0
    7.5440   -1.9510    0.0000 C   0  0
    8.2580   -2.3640    0.0000 C   0  0
    8.9730   -1.9510    0.0000 N   0  0
    8.2580   -3.1890    0.0000 O   0  0
    9.6870   -2.3640    0.0000 C   0  0
   10.4020   -1.9510    0.0000 C   0  0
   10.4020   -1.1260    0.0000 O   0  0
   11.1160   -2.3640    0.0000 O   0  0
    7.5440   -1.1260    0.0000 N   0  0
  1  3  1  0
  1  5  2  0
  1  6  1  0
  3  2  1  6
  3  4  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Synonyms>
L-Cysteinylglycine disulfide

> <Source_Id>
HMDB00709

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Cysteinylglycine disulfide

> <Canonical_Smiles>
N[C@@H](CSSCC(N)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
12224

> <Molecular_Formula>
C8H15N3O5S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.045314

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    9.2820   -2.2630    0.0000 O   0  0
    9.9960   -0.2000    0.0000 O   0  0
   10.7110   -1.4380    0.0000 O   0  0
    7.8530   -1.4380    0.0000 C   0  0
    7.1390   -1.0260    0.0000 C   0  0
    6.4240   -1.4380    0.0000 C   0  0
    8.5680   -1.0260    0.0000 C   0  0
    5.7100   -1.0260    0.0000 C   0  0
    9.2820   -1.4380    0.0000 C   0  0
    4.9950   -1.4380    0.0000 C   0  0
    9.9960   -1.0260    0.0000 C   0  0
  1  9  1  0
  2 11  1  0
  3 11  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Synonyms>
Hydroxyoctanoic acid
LMFA01050020

> <Source_Id>
HMDB00711
LMFA01050020

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxyoctanoic acid

> <Canonical_Smiles>
CCCCCCC(O)C(=O)O

> <MMDid>
12225

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
    6.7660   -4.9700    0.0000 N   0  3
    6.0520   -4.5570    0.0000 C   0  0
    6.0520   -3.7320    0.0000 C   0  0
    5.3370   -3.3200    0.0000 C   0  0
    4.6230   -3.7320    0.0000 C   0  0
    3.9080   -3.3200    0.0000 O   0  5
    6.3540   -5.6840    0.0000 C   0  0
    7.4800   -5.3820    0.0000 C   0  0
    7.1780   -4.2550    0.0000 C   0  0
    6.7660   -3.3200    0.0000 O   0  0
    7.4800   -3.7320    0.0000 C   0  0
    8.1950   -3.3200    0.0000 C   0  0
    8.9100   -3.7320    0.0000 C   0  0
    9.6240   -3.3200    0.0000 C   0  0
   10.3380   -3.7320    0.0000 C   0  0
   11.0530   -3.3200    0.0000 C   0  0
   11.7670   -3.7320    0.0000 C   0  0
   12.4820   -3.3200    0.0000 C   0  0
   13.1960   -3.7320    0.0000 C   0  0
   13.9110   -3.3200    0.0000 C   0  0
   14.6250   -3.7320    0.0000 C   0  0
   15.3400   -3.3200    0.0000 C   0  0
   16.0540   -3.7320    0.0000 C   0  0
   16.7690   -3.3200    0.0000 C   0  0
   17.4830   -3.7320    0.0000 C   0  0
   18.1980   -3.3200    0.0000 C   0  0
   18.1980   -2.4950    0.0000 O   0  0
    7.4800   -4.5570    0.0000 O   0  0
    4.6230   -4.5570    0.0000 O   0  0
   18.9120   -3.7320    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5 29  2  0
 10 11  1  0
 11 12  1  0
 11 28  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 30  2  0
M  CHG  2   1   1   6  -1
M  END
> <Synonyms>
Hexadecanedioic acid mono-L-carnitine ester

> <Source_Id>
HMDB00712

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexadecanedioic acid mono-L-carnitine ester

> <Canonical_Smiles>
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
12226

> <Molecular_Formula>
C23H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.309039

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    5.5340   -1.1940    0.0000 C   0  0
    5.8140   -0.4180    0.0000 C   0  0  1  0  0  0
    5.2820    0.2120    0.0000 C   0  0
    4.4700    0.0670    0.0000 C   0  0  1  0  0  0
    4.1900   -0.7090    0.0000 C   0  0  2  0  0  0
    4.7220   -1.3390    0.0000 C   0  0
    3.9380    0.6980    0.0000 C   0  0
    3.1260    0.5530    0.0000 C   0  0
    2.8460   -0.2230    0.0000 C   0  0  2  0  0  0
    3.3780   -0.8540    0.0000 C   0  0  2  0  0  0
    2.0340   -0.3680    0.0000 C   0  0  1  0  0  0
    1.7540   -1.1440    0.0000 C   0  0  2  0  0  0
    2.2850   -1.7750    0.0000 C   0  0
    3.0980   -1.6300    0.0000 C   0  0
    1.3820    0.1380    0.0000 C   0  0
    0.7000   -0.3250    0.0000 C   0  0
    0.9290   -1.1180    0.0000 C   0  0
    6.6260   -0.2730    0.0000 O   0  0
    3.9100   -1.4850    0.0000 C   0  0
    1.3940   -1.8870    0.0000 C   0  0
    0.4230   -1.7690    0.0000 C   0  0  1  0  0  0
    0.7340   -2.5330    0.0000 C   0  0
    0.2270   -3.1840    0.0000 C   0  0
    0.5380   -3.9490    0.0000 C   0  0
    1.3550   -4.0610    0.0000 O   0  0
    0.0320   -4.6000    0.0000 O   0  0
   -0.3950   -1.6560    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 21 27  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Synonyms>
Isoallolithocholic acid

> <Source_Id>
HMDB00713

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isoallolithocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12227

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   11.7150   -5.2300    0.0000 C   0  0
   11.7150   -4.4050    0.0000 C   0  0
   12.4300   -5.6430    0.0000 C   0  0
   12.4300   -3.9930    0.0000 C   0  0
   13.1440   -5.2300    0.0000 C   0  0
   13.1440   -4.4050    0.0000 C   0  0
   14.5730   -5.2300    0.0000 C   0  0
   13.8590   -5.6430    0.0000 C   0  0
   14.5730   -4.4050    0.0000 C   0  0
   13.8590   -3.9930    0.0000 N   0  0
   13.8590   -6.4680    0.0000 O   0  0
   15.2880   -3.9930    0.0000 C   0  0
   15.2880   -3.1680    0.0000 O   0  0
   16.0020   -4.4050    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  8  1  0
  6 10  1  0
  7  8  1  0
  7  9  2  0
  8 11  2  0
  9 10  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
Kynurenic acid

> <Source_Id>
HMDB00715

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Kynurenic acid

> <Canonical_Smiles>
OC(=O)C1=CC(=O)c2ccccc2N1

> <MMDid>
12228

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    1.9140   -1.7260    0.0000 C   0  0  1  0  0  0
    2.1940   -2.5020    0.0000 C   0  0
    3.0060   -2.6470    0.0000 C   0  0
    2.4460   -1.0960    0.0000 C   0  0
    3.2580   -1.2410    0.0000 C   0  0  1  0  0  0
    3.7900   -0.6100    0.0000 C   0  0
    4.6020   -0.7550    0.0000 C   0  0
    4.8820   -1.5310    0.0000 C   0  0  1  0  0  0
    5.6940   -1.6760    0.0000 C   0  0  2  0  0  0
    6.3460   -1.1700    0.0000 C   0  0
    7.0280   -1.6330    0.0000 C   0  0
    6.7990   -2.4260    0.0000 C   0  0  2  0  0  0
    7.3050   -3.0770    0.0000 C   0  0  1  0  0  0
    8.1230   -2.9640    0.0000 C   0  0
    8.6290   -3.6150    0.0000 C   0  0
    9.4460   -3.5020    0.0000 C   0  0
    6.9940   -3.8410    0.0000 C   0  0
    5.9740   -2.4520    0.0000 C   0  0  2  0  0  0
    6.3340   -3.1950    0.0000 C   0  0
    5.4430   -3.0830    0.0000 C   0  0
    4.6300   -2.9380    0.0000 C   0  0
    4.3500   -2.1620    0.0000 C   0  0  2  0  0  0
    3.5380   -2.0170    0.0000 C   0  0  1  0  0  0
    3.8180   -2.7930    0.0000 C   0  0
    9.7570   -2.7380    0.0000 O   0  0
    9.9530   -4.1540    0.0000 O   0  0
    1.1020   -1.5810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 27  1  6
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Isolithocholic acid
LMST04010004

> <Source_Id>
HMDB00717
LMST04010004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Isolithocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12229

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   -0.5080   -0.7700    0.0000 C   0  0
    0.2060   -0.3570    0.0000 C   0  0
    0.9210   -0.7700    0.0000 C   0  0
    1.6350   -0.3570    0.0000 C   0  0
    1.6350    0.4680    0.0000 O   0  0
    2.3500   -0.7700    0.0000 C   0  0
   -1.2230   -0.3570    0.0000 O   0  0
   -0.5080   -1.5950    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <Synonyms>
Levulinic acid
LMFA01060006
Laevulinic Acid

> <Source_Id>
HMDB00720
LMFA01060006
DB02239

> <Source>
HMDB
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Levulinic acid

> <Canonical_Smiles>
CC(=O)CCC(=O)O

> <MMDid>
12230

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    3.7590   -0.8150    0.0000 O   0  0
    4.8210    2.4520    0.0000 O   0  0
    4.9150    0.0250    0.0000 O   0  0
    3.8650    1.3900    0.0000 N   0  0
    5.0910    0.2860    0.0000 N   0  0
    3.6100    0.6060    0.0000 C   0  0
    2.7850    0.6060    0.0000 C   0  0
    2.5300    1.3900    0.0000 C   0  0
    3.1980    1.8750    0.0000 C   0  0
    4.6500    1.6460    0.0000 C   0  0
    4.0950   -0.0620    0.0000 C   0  0
    5.2630    1.0930    0.0000 C   0  0
  1 11  1  0
  2 10  2  0
  3 11  2  0
  4  6  1  0
  4  9  1  0
  4 10  1  0
  5 12  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
M  END
> <Synonyms>
Glycylproline

> <Source_Id>
HMDB00721

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycylproline

> <Canonical_Smiles>
NCC(=O)N1CCCC1C(=O)O

> <MMDid>
12231

> <Molecular_Formula>
C7H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.084793

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    5.2490   -5.0540    0.0000 C   0  0
    8.5420   -2.2770    0.0000 C   0  0
    6.8020   -4.1390    0.0000 C   0  0
    6.6780   -5.0540    0.0000 C   0  0
    7.2250   -0.5370    0.0000 C   0  0
    6.6730   -1.1500    0.0000 C   0  0
    5.2960   -3.3320    0.0000 C   0  0
    5.5500   -2.5470    0.0000 C   0  0
    7.3920   -4.6420    0.0000 C   0  0
    9.6460   -1.0510    0.0000 C   0  0
    7.9900   -2.8900    0.0000 C   0  0
    9.0940   -1.6640    0.0000 C   0  0
    7.4380   -3.5040    0.0000 C   0  0
    9.5350   -5.0540    0.0000 C   0  0
   10.2500   -4.6420    0.0000 C   0  0
    8.5840   -0.0950    0.0000 C   0  0
    5.9630   -4.6420    0.0000 C   0  0  2  0  0  0
    8.0320   -0.7080    0.0000 C   0  0
    9.3910   -0.2670    0.0000 C   0  0  2  0  0  0
    6.9280   -1.9340    0.0000 C   0  0
    5.9630   -3.8170    0.0000 C   0  0
    6.3760   -2.5470    0.0000 C   0  0
    7.7350   -2.1060    0.0000 C   0  0
    8.1070   -5.0540    0.0000 C   0  0
    8.2870   -1.4930    0.0000 C   0  0  2  0  0  0
    6.6300   -3.3320    0.0000 C   0  0  1  0  0  0
    8.8210   -4.6420    0.0000 N   0  0
    9.9430    0.3460    0.0000 O   0  0
    8.1070   -5.8800    0.0000 O   0  0
   10.5520   -5.7690    0.0000 O   0  0
   11.3770   -4.3400    0.0000 O   0  0
   11.6790   -5.4670    0.0000 O   0  0
   10.9640   -5.0540    0.0000 S   0  0
 17  1  1  1
 25  2  1  1
 26  3  1  1
  4  9  1  0
  4 17  1  0
  5  6  1  0
  5 18  1  0
  6 20  1  0
  7  8  1  0
  7 21  1  0
  8 22  1  0
  9 24  1  0
 10 12  1  0
 10 19  1  0
 11 13  1  0
 11 23  1  0
 25 12  1  6
 26 13  1  6
 14 15  1  0
 14 27  1  0
 15 33  1  0
 16 18  1  0
 16 19  1  0
 17 21  1  0
 18 25  1  0
 19 28  1  6
 20 22  1  0
 20 23  1  0
 21 26  1  0
 22 26  1  0
 23 25  1  0
 24 27  1  0
 24 29  2  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Synonyms>
Lithocholyltaurine

> <Source_Id>
HMDB00722

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lithocholyltaurine

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
12232

> <Molecular_Formula>
C26H45NO5S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.301845

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   11.9700   -8.7730    0.0000 C   0  0
   12.6840  -10.0100    0.0000 C   0  0
   16.2570   -8.7730    0.0000 C   0  0
   16.9710   -9.1850    0.0000 C   0  0
   13.3990   -8.7730    0.0000 C   0  0
   12.6840   -9.1850    0.0000 C   0  0
   15.5420   -9.1850    0.0000 C   0  0  1  0  0  0
   14.1140   -9.1850    0.0000 C   0  0
   17.6860   -8.7730    0.0000 C   0  0
   15.5420  -10.0100    0.0000 C   0  0
   14.8280   -8.7730    0.0000 N   0  0
   14.1140  -10.0100    0.0000 O   0  0
   17.6860   -7.9480    0.0000 O   0  0
   18.4000   -9.1850    0.0000 O   0  0
   14.8280  -10.4230    0.0000 O   0  0
   16.2570  -10.4230    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  3  4  1  0
  7  3  1  1
  4  9  1  0
  5  6  1  0
  5  8  1  0
  7 10  1  0
  7 11  1  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  2  0
M  END
> <Synonyms>
Isovalerylglutamic acid

> <Source_Id>
HMDB00726

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isovalerylglutamic acid

> <Canonical_Smiles>
CC(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
12233

> <Molecular_Formula>
C10H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.110674

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    1.2430   -1.7860    0.0000 N   0  0
    0.5280   -1.3730    0.0000 C   0  0
    0.5280   -0.5480    0.0000 N   0  0
    1.2430   -0.1360    0.0000 C   0  0
    1.9570   -0.5480    0.0000 C   0  0
    2.6720   -0.1360    0.0000 N   0  0
    3.3860   -0.5480    0.0000 C   0  0
    3.3860   -1.3730    0.0000 C   0  0
    2.6720   -1.7860    0.0000 N   0  0
    1.9570   -1.3730    0.0000 C   0  0
    1.2430    0.6890    0.0000 O   0  0
    4.1010   -0.1360    0.0000 C   0  0  1  0  0  0
    4.1010    0.6890    0.0000 C   0  0  2  0  0  0
    3.3860    1.1020    0.0000 C   0  0
    3.3860    1.9270    0.0000 O   0  0
    4.8150    1.1020    0.0000 O   0  0
    4.8150   -0.5480    0.0000 O   0  0
   -0.1860   -1.7860    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 12 13  1  0
 12 17  1  1
 13 14  1  0
 13 16  1  6
 14 15  1  0
M  END
> <Synonyms>
L-Threoneopterin

> <Source_Id>
HMDB00727

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Threoneopterin

> <Canonical_Smiles>
NC1=NC(=O)c2nc(cnc2N1)[C@H](O)[C@@H](O)CO

> <MMDid>
12234

> <Molecular_Formula>
C9H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.081105

$$$$

  SciTegic01210910592D

 57 61  0  0  0  0            999 V2000
   -1.4790   -0.3590    0.0000 C   0  0
   -1.8530   -1.1240    0.0000 C   0  0
   -1.2920   -1.6750    0.0000 C   0  0
   -0.5340   -1.2580    0.0000 C   0  0
   -0.6580   -0.4980    0.0000 N   0  0
   -0.5340    2.0500    0.0000 C   0  0
   -1.2680    2.3950    0.0000 C   0  0
   -1.8490    1.8040    0.0000 C   0  0
   -1.4910    1.1050    0.0000 C   0  0
   -0.7020    1.2580    0.0000 N   0  0
    0.9010   -1.2750    0.0000 C   0  0
    1.6950   -1.6490    0.0000 C   0  0
    2.2460   -1.0880    0.0000 C   0  0
    1.8590   -0.3010    0.0000 C   0  0
    1.0400   -0.4830    0.0000 N   0  0
    1.8170    1.1340    0.0000 C   0  0
    2.2200    1.8980    0.0000 C   0  0
    1.6590    2.4500    0.0000 C   0  0
    0.9010    2.0630    0.0000 C   0  0
    1.0550    1.2440    0.0000 N   0  0
    0.2020   -1.6620    0.0000 C   0  0
    2.2330    0.4050    0.0000 C   0  0
    0.1950    2.4370    0.0000 C   0  0
   -1.8650    0.3400    0.0000 C   0  0
    3.0610   -1.2190    0.0000 C   0  0
    3.3540   -1.9900    0.0000 C   0  0
    4.1690   -2.1210    0.0000 C   0  0
    4.6900   -1.4810    0.0000 O   0  0
    4.4630   -2.8920    0.0000 O   0  0
   -2.6660   -1.2630    0.0000 C   0  0
   -3.1930   -0.6280    0.0000 C   0  0
   -4.0060   -0.7670    0.0000 C   0  0
   -4.2920   -1.5410    0.0000 O   0  0
   -4.5330   -0.1330    0.0000 O   0  0
    3.0350    2.0260    0.0000 C   0  0
    3.5530    1.3830    0.0000 C   0  0
    4.3680    1.5100    0.0000 C   0  0
    4.6660    2.2790    0.0000 O   0  0
    4.8860    0.8670    0.0000 O   0  0
   -1.4140    3.2070    0.0000 C   0  0
   -0.7840    3.7390    0.0000 C   0  0
   -0.9300    4.5510    0.0000 C   0  0
   -1.7060    4.8310    0.0000 O   0  0
   -0.2990    5.0840    0.0000 O   0  0
    1.8400   -2.4610    0.0000 C   0  0
    1.2660    4.5970    0.0000 O   0  0
    1.1400    3.7810    0.0000 C   0  0
    1.7840    3.2650    0.0000 C   0  0
    0.3720    3.4820    0.0000 O   0  0
   -3.9960    1.4110    0.0000 O   0  0
   -3.1800    1.2860    0.0000 C   0  0
   -2.6640    1.9290    0.0000 C   0  0
   -2.8810    0.5170    0.0000 O   0  0
   -0.8650   -3.8160    0.0000 O   0  0
   -0.7530   -2.9980    0.0000 C   0  0
   -1.4040   -2.4920    0.0000 C   0  0
    0.0110   -2.6870    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  1 24  1  0
  2  3  1  0
  2 30  1  0
  3  4  2  0
  3 56  1  0
  4  5  1  0
  4 21  1  0
  6  7  1  0
  6 10  2  0
  6 23  1  0
  7  8  2  0
  7 40  1  0
  8  9  1  0
  8 52  1  0
  9 10  1  0
  9 24  2  0
 11 12  1  0
 11 15  1  0
 11 21  2  0
 12 13  2  0
 12 45  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 22  1  0
 16 17  1  0
 16 20  1  0
 16 22  2  0
 17 18  2  0
 17 35  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 19 23  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
M  END
> <Synonyms>
Hydroxypropionic porphyrin III

> <Source_Id>
HMDB00728

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxypropionic porphyrin III

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
12235

> <Molecular_Formula>
C39H38N4O14

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.238456

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   12.2980   -7.5140    0.0000 C   0  0
   11.4730   -6.0840    0.0000 C   0  0
   11.1710   -7.2120    0.0000 C   0  0
   11.8850   -6.7990    0.0000 C   0  0
   11.1710   -8.0360    0.0000 O   0  0
   10.4560   -6.7990    0.0000 O   0  0
   12.6000   -6.3860    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
M  END
> <Synonyms>
A-Hydroxyisobutyric acid

> <Source_Id>
HMDB00729

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A-Hydroxyisobutyric acid

> <Canonical_Smiles>
CC(C)(O)C(=O)O

> <MMDid>
12236

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    1.3090   -0.9400    0.0000 C   0  0
    2.7380   -0.9400    0.0000 N   0  0
    2.0230   -1.3520    0.0000 C   0  0
    0.5940   -1.3520    0.0000 O   0  0
    1.3090   -0.1150    0.0000 O   0  0
    3.4520   -1.3520    0.0000 C   0  0
    3.4520   -2.1770    0.0000 O   0  0
    4.1670   -0.9400    0.0000 C   0  0
    4.1670   -0.1150    0.0000 C   0  0
    4.8810   -1.3520    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
Isobutyrylglycine

> <Source_Id>
HMDB00730

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isobutyrylglycine

> <Canonical_Smiles>
CC(C)C(=O)NCC(=O)O

> <MMDid>
12237

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    2.5400   -2.3020    0.0000 C   0  0
    1.7280   -2.1570    0.0000 C   0  0
    1.4480   -1.3810    0.0000 C   0  0  1  0  0  0
    0.6360   -1.2360    0.0000 O   0  0
    1.9790   -0.7510    0.0000 C   0  0
    2.7920   -0.8960    0.0000 C   0  0
    3.3230   -0.2650    0.0000 C   0  0  1  0  0  0
    3.0430    0.5110    0.0000 O   0  0
    4.1360   -0.4100    0.0000 C   0  0
    4.4160   -1.1860    0.0000 C   0  0  1  0  0  0
    5.2280   -1.3320    0.0000 C   0  0  2  0  0  0
    5.8790   -0.8250    0.0000 C   0  0
    6.5620   -1.2880    0.0000 C   0  0
    6.3330   -2.0810    0.0000 C   0  0  2  0  0  0
    6.8390   -2.7320    0.0000 C   0  0  1  0  0  0
    7.6560   -2.6190    0.0000 C   0  0
    8.1630   -3.2700    0.0000 C   0  0
    8.9800   -3.1580    0.0000 C   0  0
    6.5280   -3.4960    0.0000 C   0  0
    5.5080   -2.1080    0.0000 C   0  0  2  0  0  0
    5.8680   -2.8500    0.0000 C   0  0
    4.9760   -2.7380    0.0000 C   0  0
    4.1640   -2.5930    0.0000 C   0  0
    3.8840   -1.8170    0.0000 C   0  0  2  0  0  0
    3.0720   -1.6720    0.0000 C   0  0  1  0  0  0
    3.3520   -2.4480    0.0000 C   0  0
    9.2910   -2.3930    0.0000 O   0  0
    9.4860   -3.8090    0.0000 O   0  0
  1  2  1  0
 25  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 25  1  0
  7  8  1  1
  7  9  1  0
 10  9  1  1
 10 11  1  0
 10 24  1  0
 11 12  1  6
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 20  1  0
 15 16  1  0
 15 19  1  1
 16 17  1  0
 17 18  1  0
 18 27  2  0
 18 28  1  0
 20 21  1  6
 20 22  1  1
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
M  END
> <Synonyms>
Hyodeoxycholic acid

> <Source_Id>
HMDB00733

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hyodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12238

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   -0.7680   -0.2990    0.0000 N   0  0
   -1.2530    0.3680    0.0000 C   0  0
   -0.7680    1.0360    0.0000 C   0  0
    0.0160    0.7810    0.0000 C   0  0
    0.7310    1.1940    0.0000 C   0  0
    1.4450    0.7810    0.0000 C   0  0
    1.4450   -0.0440    0.0000 C   0  0
    0.7310   -0.4560    0.0000 C   0  0
    0.0160   -0.0440    0.0000 C   0  0
   -3.3160   -0.3460    0.0000 C   0  0
   -2.4910   -0.3460    0.0000 C   0  0
   -2.0780    0.3680    0.0000 C   0  0
   -3.7280   -1.0600    0.0000 O   0  0
   -3.7280    0.3680    0.0000 O   0  0
  1  2  1  0
  1  9  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 13  2  0
 10 14  1  0
 11 12  2  0
M  END
> <Synonyms>
Indoleacrylic acid

> <Source_Id>
HMDB00734

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Indoleacrylic acid

> <Canonical_Smiles>
OC(=O)\C=C\c1cc2ccccc2[nH]1

> <MMDid>
12239

> <Molecular_Formula>
C11H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.063329

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    2.2850   -2.7710    0.0000 N   0  3
    1.5700   -2.3590    0.0000 C   0  0
    1.5700   -1.5340    0.0000 C   0  0
    0.8560   -1.1210    0.0000 C   0  0
    0.1410   -1.5340    0.0000 C   0  0
   -0.5730   -1.1210    0.0000 O   0  5
    2.2850   -1.1210    0.0000 O   0  0
    2.9990   -1.5340    0.0000 C   0  0
    3.7140   -1.1210    0.0000 C   0  0
    3.7140   -0.2960    0.0000 C   0  0
    4.4280   -1.5340    0.0000 C   0  0
    1.8720   -3.4860    0.0000 C   0  0
    2.9990   -3.1840    0.0000 C   0  0
    2.6970   -2.0570    0.0000 C   0  0
    2.9990   -2.3590    0.0000 O   0  0
    0.1410   -2.3590    0.0000 O   0  0
  1  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5 16  2  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
  9 11  1  0
M  CHG  2   1   1   6  -1
M  END
> <Synonyms>
Isobutyryl-L-carnitine

> <Source_Id>
HMDB00736

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isobutyryl-L-carnitine

> <Canonical_Smiles>
CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12240

> <Molecular_Formula>
C11H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.147059

$$$$

  SciTegic01210910592D

 57 61  0  0  0  0            999 V2000
   -1.9780   -1.2140    0.0000 C   0  0
   -1.4160   -1.7660    0.0000 C   0  0
   -0.6590   -1.3490    0.0000 C   0  0
   -0.7820   -0.5890    0.0000 N   0  0
   -1.6040   -0.4500    0.0000 C   0  0
   -1.3930    2.3040    0.0000 C   0  0
   -1.9740    1.7130    0.0000 C   0  0
   -1.6160    1.0140    0.0000 C   0  0
   -0.8270    1.1670    0.0000 N   0  0
   -0.6580    1.9590    0.0000 C   0  0
   -1.9900    0.2490    0.0000 C   0  0
    2.0950    1.8080    0.0000 C   0  0
    1.5340    2.3590    0.0000 C   0  0
    0.7760    1.9720    0.0000 C   0  0
    0.9300    1.1530    0.0000 N   0  0
    1.6920    1.0430    0.0000 C   0  0
    0.0700    2.3460    0.0000 C   0  0
    1.5700   -1.7400    0.0000 C   0  0
    2.1210   -1.1790    0.0000 C   0  0
    1.7340   -0.3920    0.0000 C   0  0
    0.9160   -0.5740    0.0000 N   0  0
    0.7760   -1.3660    0.0000 C   0  0
    0.0770   -1.7530    0.0000 C   0  0
    2.1080    0.3140    0.0000 C   0  0
    1.6590    3.1740    0.0000 C   0  0
    1.0160    3.6900    0.0000 C   0  0
    0.2470    3.3910    0.0000 O   0  0
    1.1400    4.5060    0.0000 O   0  0
    2.9360   -1.3100    0.0000 C   0  0
   -4.1760   -3.0410    0.0000 O   0  0
    3.4570   -0.6700    0.0000 C   0  0
   -1.5390    3.1160    0.0000 C   0  0
   -0.9090    3.6480    0.0000 C   0  0
   -1.0550    4.4600    0.0000 C   0  0
   -1.8310    4.7400    0.0000 O   0  0
   -0.4240    4.9930    0.0000 O   0  0
   -2.7890    1.8380    0.0000 C   0  0
   -3.8900   -2.2670    0.0000 C   0  0
   -4.4170   -1.6320    0.0000 O   0  0
    3.1630    0.1010    0.0000 O   0  0
   -2.7910   -1.3540    0.0000 C   0  0
   -1.5290   -2.5830    0.0000 C   0  0
   -3.0770   -2.1280    0.0000 C   0  0
   -3.3050    1.1950    0.0000 C   0  0
   -3.0060    0.4260    0.0000 O   0  0
   -4.1210    1.3200    0.0000 O   0  0
    2.9100    1.9340    0.0000 C   0  0
    3.4280    1.2920    0.0000 C   0  0
    4.2430    1.4190    0.0000 C   0  0
    4.5410    2.1880    0.0000 O   0  0
    4.7610    0.7760    0.0000 O   0  0
    1.7150   -2.5520    0.0000 C   0  0
    1.0850   -3.0840    0.0000 C   0  0
    1.2300   -3.8960    0.0000 C   0  0
    2.0060   -4.1760    0.0000 O   0  0
    0.5990   -4.4280    0.0000 O   0  0
    4.2710   -0.8010    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  1 41  1  0
  2  3  1  0
  2 42  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 32  1  0
  7  8  1  0
  7 37  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 47  1  0
 13 14  1  0
 13 25  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 52  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 31  1  0
 30 38  1  0
 31 40  1  0
 31 57  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 37 44  1  0
 38 39  2  0
 38 43  1  0
 41 43  1  0
 44 45  2  0
 44 46  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
M  END
> <Synonyms>
Heptacarboxylporphyrin I

> <Source_Id>
HMDB00737

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heptacarboxylporphyrin I

> <Canonical_Smiles>
Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <MMDid>
12241

> <Molecular_Formula>
C39H38N4O14

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.238456

$$$$

  SciTegic01210910592D

 37 37  0  0  1  0            999 V2000
    0.4180   -0.9990    0.0000 O   0  0
    3.2760   -5.9490    0.0000 O   0  0
    1.1320    0.2390    0.0000 O   0  0
    1.8460    1.4760    0.0000 O   0  0
    9.7060   -2.2360    0.0000 O   0  0
    1.8460   -5.9490    0.0000 O   0  0
    2.5610    2.7140    0.0000 O   0  0
    8.9910   -0.9990    0.0000 O   0  0
    4.7040   -1.8240    0.0000 N   0  3
    2.5610   -0.5860    0.0000 N   0  0
    1.8460   -4.2990    0.0000 N   0  0
    3.9900    1.8890    0.0000 N   0  0
    8.2770   -3.0610    0.0000 N   0  0
    3.9900   -2.2360    0.0000 C   0  0
    3.2760   -1.8240    0.0000 C   0  0
    3.9900   -3.0610    0.0000 C   0  0
    5.4190   -2.2360    0.0000 C   0  0
    2.5610   -2.2360    0.0000 C   0  0
    3.9900   -0.5860    0.0000 C   0  0
    6.1330   -1.8240    0.0000 C   0  0
    3.2760   -3.4740    0.0000 C   0  0
    4.7040   -0.9990    0.0000 C   0  0
    3.2760   -0.9990    0.0000 C   0  0
    3.9900    0.2390    0.0000 C   0  0
    6.8480   -2.2360    0.0000 C   0  0
    1.8460   -1.8240    0.0000 C   0  0
    3.2760   -4.2990    0.0000 C   0  0
    3.2760    0.6510    0.0000 C   0  0
    7.5620   -1.8240    0.0000 C   0  0
    1.8460   -0.9990    0.0000 C   0  0
    2.5610   -4.7110    0.0000 C   0  0
    3.2760    1.4760    0.0000 C   0  0
    8.2770   -2.2360    0.0000 C   0  0
    1.1320   -0.5860    0.0000 C   0  0
    2.5610   -5.5360    0.0000 C   0  0
    2.5610    1.8890    0.0000 C   0  0
    8.9910   -1.8240    0.0000 C   0  0
  1 34  1  0
  2 35  1  0
  3 34  2  0
  4 36  1  0
  5 37  1  0
  6 35  2  0
  7 36  2  0
  8 37  2  0
  9 14  2  0
  9 17  1  0
  9 22  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 15  1  0
 14 16  1  0
 15 18  1  0
 15 23  2  0
 16 21  1  0
 17 20  1  0
 18 26  1  0
 19 22  2  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
Isodesmosine

> <Source_Id>
HMDB00739

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isodesmosine

> <Canonical_Smiles>
NC(CCCC[n+]1cc(CCC(N)C(=O)O)cc(CCC(N)C(=O)O)c1CCCC(N)C(=O)O)C(=O)O

> <MMDid>
12242

> <Molecular_Formula>
C24H40N5O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
526.288239

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    1.7440   -0.1080    0.0000 O   0  0
    0.9370    0.0640    0.0000 C   0  0
    1.0530   -1.0340    0.0000 C   0  0  1  0  0  0
    1.8370   -0.7800    0.0000 O   0  0
    0.7980   -1.8190    0.0000 C   0  0  2  0  0  0
    1.2830   -2.4860    0.0000 O   0  0
   -0.0270   -1.8190    0.0000 C   0  0  2  0  0  0
   -0.2820   -1.0340    0.0000 O   0  0
   -0.5120   -2.4860    0.0000 C   0  0
   -1.3330   -2.4000    0.0000 O   0  0
    0.3850   -0.5500    0.0000 C   0  0
   -0.1670    0.0640    0.0000 O   0  0
    0.9470   -3.2400    0.0000 C   0  0  1  0  0  0
    1.4320   -3.9080    0.0000 C   0  0  2  0  0  0
    2.2520   -3.8210    0.0000 O   0  0
    1.0960   -4.6610    0.0000 C   0  0  1  0  0  0
    1.5810   -5.3290    0.0000 O   0  0
    0.2760   -4.7480    0.0000 C   0  0  1  0  0  0
   -0.0600   -5.5010    0.0000 O   0  0
   -0.2090   -4.0800    0.0000 C   0  0  2  0  0  0
    0.1260   -3.3260    0.0000 O   0  0
   -1.0300   -4.1660    0.0000 C   0  0
   -1.5140   -3.4990    0.0000 O   0  0
  1  2  1  0
  2 11  1  0
  3  4  1  1
  3  5  1  0
  3 11  1  0
  5  6  1  6
  5  7  1  0
 13  6  1  1
  7  8  1  0
  7  9  1  1
  8 11  1  0
  9 10  1  0
 11 12  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 20 22  1  1
 22 23  1  0
M  END
> <Synonyms>
Lactulose

> <Source_Id>
HMDB00740

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactulose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
12243

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
   -1.8400   -1.9310    0.0000 C   0  0
   -1.2790   -2.4820    0.0000 C   0  0
   -0.5210   -2.0660    0.0000 C   0  0
   -0.6450   -1.3060    0.0000 N   0  0
   -1.4660   -1.1660    0.0000 C   0  0
   -1.2560    1.5880    0.0000 C   0  0
   -1.8360    0.9970    0.0000 C   0  0
   -1.4790    0.2980    0.0000 C   0  0
   -0.6900    0.4510    0.0000 N   0  0
   -0.5210    1.2430    0.0000 C   0  0
   -1.8530   -0.4670    0.0000 C   0  0
    2.2330    1.0910    0.0000 C   0  0
    1.6720    1.6420    0.0000 C   0  0
    0.9140    1.2550    0.0000 C   0  0
    1.0670    0.4370    0.0000 N   0  0
    1.8300    0.3260    0.0000 C   0  0
    0.2080    1.6300    0.0000 C   0  0
    1.7080   -2.4560    0.0000 C   0  0
    2.2590   -1.8950    0.0000 C   0  0
    1.8710   -1.1080    0.0000 C   0  0
    1.0530   -1.2910    0.0000 N   0  0
    0.9140   -2.0830    0.0000 C   0  0
    0.2140   -2.4690    0.0000 C   0  0
    2.2460   -0.4020    0.0000 C   0  0
    1.1530    2.9740    0.0000 C   0  0
    1.2780    3.7900    0.0000 C   0  0
    0.6340    4.3060    0.0000 O   0  0
    2.0470    4.0890    0.0000 O   0  0
    3.5940   -1.3860    0.0000 C   0  0
   -0.2010   -5.1290    0.0000 O   0  0
    4.4090   -1.5170    0.0000 C   0  0
   -1.4020    2.4000    0.0000 C   0  0
   -2.1780    2.6800    0.0000 C   0  0
   -2.8080    2.1470    0.0000 O   0  0
   -2.3230    3.4920    0.0000 O   0  0
   -3.1680    0.4780    0.0000 C   0  0
   -0.8530   -4.6230    0.0000 C   0  0
   -1.6170   -4.9340    0.0000 O   0  0
    4.9300   -0.8780    0.0000 O   0  0
   -1.3920   -3.3000    0.0000 C   0  0
   -0.7400   -3.8060    0.0000 C   0  0
   -3.9830    0.6030    0.0000 C   0  0
   -4.4990   -0.0400    0.0000 O   0  0
   -4.2830    1.3720    0.0000 O   0  0
    3.0480    1.2180    0.0000 C   0  0
    3.3460    1.9880    0.0000 C   0  0
    2.8280    2.6300    0.0000 O   0  0
    4.1610    2.1140    0.0000 O   0  0
    4.7020   -2.2880    0.0000 O   0  0
   -2.6530   -2.0700    0.0000 C   0  0
    1.8530   -3.2680    0.0000 C   0  0
   -2.6520    1.1220    0.0000 C   0  0
    1.7970    2.4580    0.0000 C   0  0
    3.0730   -2.0260    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 50  1  0
  2  3  1  0
  2 40  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 32  1  0
  7  8  1  0
  7 52  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 45  1  0
 13 14  1  0
 13 53  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 51  1  0
 19 20  2  0
 19 54  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 25 53  1  0
 26 27  2  0
 26 28  1  0
 29 31  1  0
 29 54  1  0
 30 37  1  0
 31 39  1  0
 31 49  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 36 42  1  0
 36 52  1  0
 37 38  2  0
 37 41  1  0
 40 41  1  0
 42 43  2  0
 42 44  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
M  END
> <Synonyms>
Hexacarboxylporphyrin I

> <Source_Id>
HMDB00743

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexacarboxylporphyrin I

> <Canonical_Smiles>
Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5CC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O)c(CCC(=O)O)c3C

> <MMDid>
12244

> <Molecular_Formula>
C38H38N4O12

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.248626

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    2.0280   -0.5210    0.0000 C   0  0
    2.7420    0.7160    0.0000 N   0  0
    2.0280    0.3040    0.0000 C   0  0  1  0  0  0
    1.3140    0.7160    0.0000 C   0  0
    0.5990    0.3040    0.0000 C   0  0
    0.5130   -0.5170    0.0000 C   0  0
   -0.2940   -0.6880    0.0000 N   0  0
   -0.7070    0.0260    0.0000 C   0  0
   -0.1550    0.6390    0.0000 N   0  0
    1.3140   -0.9340    0.0000 O   0  0
    2.7420   -0.9340    0.0000 O   0  0
    3.4570    0.3040    0.0000 C   0  0
    4.1720    0.7160    0.0000 C   0  0
    4.8860    0.3040    0.0000 C   0  0
    5.6000    0.7160    0.0000 C   0  0
    3.4570   -0.5210    0.0000 O   0  0
    6.3150    0.3040    0.0000 N   0  0
  1  3  1  0
  1 10  2  0
  1 11  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
M  END
> <Synonyms>
Homocarnosine

> <Source_Id>
HMDB00745

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homocarnosine

> <Canonical_Smiles>
NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
12245

> <Molecular_Formula>
C10H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.122241

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    3.5530   -1.5100    0.0000 O   0  0
    4.2680    0.5520    0.0000 O   0  0
    4.9820   -0.6850    0.0000 O   0  0
    2.1240   -0.6850    0.0000 C   0  0
    2.8390   -0.2730    0.0000 C   0  0
    3.5530   -0.6850    0.0000 C   0  0  1  0  0  0
    1.4100   -0.2730    0.0000 C   0  0
    2.1240   -1.5100    0.0000 C   0  0
    4.2680   -0.2730    0.0000 C   0  0
  6  1  1  1
  2  9  1  0
  3  9  2  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  6  9  1  0
M  END
> <Synonyms>
Hydroxyisocaproic acid

> <Source_Id>
HMDB00746

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxyisocaproic acid

> <Canonical_Smiles>
CC(C)C[C@H](O)C(=O)O

> <MMDid>
12246

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    0.1100   -1.1270    0.0000 C   0  0
    1.5400   -1.1270    0.0000 N   0  0
    0.8250   -0.7140    0.0000 C   0  0  1  0  0  0
    0.8250    0.1100    0.0000 C   0  0
   -0.6040   -0.7140    0.0000 O   0  0
    0.1100   -1.9520    0.0000 O   0  0
    2.2540   -0.7140    0.0000 C   0  0
    2.2540    0.1100    0.0000 O   0  0
    2.9680   -1.1270    0.0000 C   0  0
    3.6830   -0.7140    0.0000 C   0  0
    3.6830    0.1100    0.0000 C   0  0
    4.3970   -1.1270    0.0000 C   0  0
  1  3  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Synonyms>
Isovalerylalanine

> <Source_Id>
HMDB00747

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isovalerylalanine

> <Canonical_Smiles>
CC(C)CC(=O)N[C@@H](C)C(=O)O

> <MMDid>
12247

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    2.5870    2.6490    0.0000 O   0  0
    4.7310   -0.2380    0.0000 O   0  0
    4.0160    3.4740    0.0000 O   0  0
    4.7310    2.2370    0.0000 O   0  0
    3.3020    1.4120    0.0000 C   0  0
    3.3020    2.2370    0.0000 C   0  0
    4.0160    0.9990    0.0000 C   0  0
    2.5870    0.9990    0.0000 C   0  0
    4.0160    0.1740    0.0000 C   0  0
    2.5870    0.1740    0.0000 C   0  0
    3.3020   -0.2380    0.0000 C   0  0
    4.0160    2.6490    0.0000 C   0  0
  1  6  1  0
  2  9  1  0
  3 12  1  0
  4 12  2  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  6 12  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Synonyms>
3-Hydroxymandelic acid

> <Source_Id>
HMDB00750

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxymandelic acid

> <Canonical_Smiles>
OC(C(=O)O)c1cccc(O)c1

> <MMDid>
12248

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    4.7500   -0.9310    0.0000 O   0  0
    8.3220    0.3070    0.0000 O   0  0
    5.4640    0.3070    0.0000 O   0  0
    9.0370   -0.9310    0.0000 O   0  0
    6.8940   -0.5180    0.0000 C   0  0
    6.1790   -0.9310    0.0000 C   0  0
    7.6080   -0.9310    0.0000 C   0  0
    6.8940    0.3070    0.0000 C   0  0
    5.4640   -0.5180    0.0000 C   0  0
    8.3220   -0.5180    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3  9  2  0
  4 10  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Synonyms>
Methylglutaric acid

> <Source_Id>
HMDB00752

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methylglutaric acid

> <Canonical_Smiles>
CC(CC(=O)O)CC(=O)O

> <MMDid>
12249

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    4.3820   -1.1260    0.0000 O   0  0
    3.6670    0.1120    0.0000 C   0  0
    2.9530   -0.3010    0.0000 C   0  0
    4.3820   -0.3010    0.0000 C   0  0
    5.0960    0.1120    0.0000 C   0  0
    2.2380    0.1120    0.0000 C   0  0
    5.8110   -0.3010    0.0000 C   0  0
  1  4  2  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  5  1  0
  5  7  1  0
M  END
> <Synonyms>
3-Hexanone

> <Source_Id>
HMDB00753

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hexanone

> <Canonical_Smiles>
CCCC(=O)CC

> <MMDid>
12250

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.3990   -1.1860    0.0000 C   0  0
    0.3990   -0.3610    0.0000 C   0  0
    1.1130    0.0520    0.0000 C   0  0
    1.5260   -0.6630    0.0000 C   0  0
    0.7010    0.7660    0.0000 C   0  0
   -0.3160   -1.5980    0.0000 O   0  0
    1.1130   -1.5980    0.0000 O   0  0
    1.8280    0.4640    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
M  END
> <Synonyms>
3-Hydroxyisovaleric acid

> <Source_Id>
HMDB00754

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxyisovaleric acid

> <Canonical_Smiles>
CC(C)(O)CC(=O)O

> <MMDid>
12251

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    0.2040    0.4530    0.0000 C   0  0
    0.2040    1.2780    0.0000 C   0  0  1  0  0  0
   -0.5110    1.6900    0.0000 C   0  0
   -0.5110    0.0400    0.0000 N   0  3
    0.9180    1.6900    0.0000 O   0  0
    1.6330    1.2780    0.0000 C   0  0
    2.3470    1.6900    0.0000 C   0  0
    3.0620    1.2780    0.0000 C   0  0
    3.7760    1.6900    0.0000 C   0  0
    4.4910    1.2780    0.0000 C   0  0
    5.2050    1.6900    0.0000 C   0  0
    1.6330    0.4530    0.0000 O   0  0
   -0.9230    0.7550    0.0000 C   0  0
   -0.0980   -0.6740    0.0000 C   0  0
   -1.2250   -0.3720    0.0000 C   0  0
   -1.2250    1.2780    0.0000 C   0  0
   -1.4800    0.4930    0.0000 O   0  0
   -1.9400    1.6900    0.0000 O   0  5
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  5  1  0
  3 16  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 16 17  2  0
 16 18  1  0
M  CHG  2   4   1  18  -1
M  END
> <Synonyms>
L-Hexanoylcarnitine
LMFA07070001

> <Source_Id>
HMDB00756
LMFA07070001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Hexanoylcarnitine

> <Canonical_Smiles>
CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12252

> <Molecular_Formula>
C13H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.178359

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9030   -1.5230    0.0000 C   0  0  2  0  0  0
    2.1830   -2.2990    0.0000 C   0  0
    2.9950   -2.4440    0.0000 C   0  0
    2.4350   -0.8920    0.0000 C   0  0
    3.2470   -1.0380    0.0000 C   0  0  1  0  0  0
    3.7790   -0.4070    0.0000 C   0  0  2  0  0  0
    4.5910   -0.5520    0.0000 C   0  0  2  0  0  0
    4.8710   -1.3280    0.0000 C   0  0  1  0  0  0
    5.6830   -1.4730    0.0000 C   0  0  2  0  0  0
    6.3350   -0.9670    0.0000 C   0  0
    7.0180   -1.4300    0.0000 C   0  0
    6.7880   -2.2220    0.0000 C   0  0  2  0  0  0
    7.2940   -2.8740    0.0000 C   0  0  1  0  0  0
    8.1120   -2.7610    0.0000 C   0  0
    8.6180   -3.4120    0.0000 C   0  0
    9.4350   -3.2990    0.0000 C   0  0
    6.9840   -3.6380    0.0000 C   0  0
    5.9640   -2.2490    0.0000 C   0  0  2  0  0  0
    6.3240   -2.9910    0.0000 C   0  0
    5.4320   -2.8800    0.0000 C   0  0
    4.6200   -2.7340    0.0000 C   0  0
    4.3390   -1.9590    0.0000 C   0  0  2  0  0  0
    3.5270   -1.8130    0.0000 C   0  0  1  0  0  0
    3.8080   -2.5890    0.0000 C   0  0
    9.7460   -2.5350    0.0000 O   0  0
    9.9420   -3.9500    0.0000 O   0  0
    5.1230    0.0790    0.0000 O   0  0
    3.4980    0.3690    0.0000 O   0  0
    1.0910   -1.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 28  1  1
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Hyocholic acid
LMST04010064

> <Source_Id>
HMDB00760
LMST04010064

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hyocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12253

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    2.6010   -2.7150    0.0000 C   0  0
    1.7890   -2.5700    0.0000 C   0  0
    1.5090   -1.7940    0.0000 C   0  0  1  0  0  0
    0.6960   -1.6490    0.0000 O   0  0
    2.0410   -1.1630    0.0000 C   0  0
    2.8530   -1.3080    0.0000 C   0  0
    3.3840   -0.6780    0.0000 C   0  0
    4.1960   -0.8230    0.0000 C   0  0
    4.4770   -1.5990    0.0000 C   0  0  1  0  0  0
    5.2890   -1.7440    0.0000 C   0  0  2  0  0  0
    5.9400   -1.2380    0.0000 C   0  0
    6.6230   -1.7010    0.0000 C   0  0
    6.3940   -2.4930    0.0000 C   0  0  2  0  0  0
    6.9000   -3.1440    0.0000 C   0  0  1  0  0  0
    7.7170   -3.0320    0.0000 C   0  0
    8.2240   -3.6830    0.0000 C   0  0
    9.0410   -3.5700    0.0000 C   0  0
    6.5890   -3.9090    0.0000 C   0  0
    5.5690   -2.5200    0.0000 C   0  0  2  0  0  0
    5.9290   -3.2620    0.0000 C   0  0
    5.0370   -3.1510    0.0000 C   0  0
    4.2250   -3.0050    0.0000 C   0  0
    3.9450   -2.2290    0.0000 C   0  0  2  0  0  0
    3.1330   -2.0840    0.0000 C   0  0  1  0  0  0
    3.4130   -2.8600    0.0000 C   0  0
    9.3520   -2.8060    0.0000 O   0  0
    9.5470   -4.2210    0.0000 O   0  0
  1  2  1  0
 24  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 23  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 19  1  0
 14 15  1  0
 14 18  1  1
 15 16  1  0
 16 17  1  0
 17 26  2  0
 17 27  1  0
 19 20  1  6
 19 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  6
M  END
> <Synonyms>
Lithocholic acid

> <Source_Id>
HMDB00761

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lithocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12254

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    5.2320    1.5400    0.0000 O   0  0
    4.5170   -0.5230    0.0000 O   0  0
    5.9460   -0.5230    0.0000 O   0  0
    3.8030    1.5400    0.0000 O   0  0
    7.3750    0.3020    0.0000 O   0  0
    2.3740    0.7140    0.0000 O   0  0
    5.2320    0.7140    0.0000 C   0  0  1  0  0  0
    4.5170    0.3020    0.0000 C   0  0  1  0  0  0
    5.9460    0.3020    0.0000 C   0  0  1  0  0  0
    3.8030    0.7140    0.0000 C   0  0  1  0  0  0
    6.6610    0.7140    0.0000 C   0  0
    3.0880    0.3020    0.0000 C   0  0
  7  1  1  6
  8  2  1  6
  9  3  1  1
 10  4  1  1
  5 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Synonyms>
Mannitol

> <Source_Id>
HMDB00765

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Mannitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <MMDid>
12255

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.5250   -0.7650    0.0000 C   0  0
    0.9040   -0.7650    0.0000 N   0  0
    0.1900   -0.3530    0.0000 C   0  0  1  0  0  0
    0.1900    0.4720    0.0000 C   0  0
   -1.2400   -0.3530    0.0000 O   0  0
   -0.5250   -1.5900    0.0000 O   0  0
    1.6180   -0.3530    0.0000 C   0  0
    1.6180    0.4720    0.0000 O   0  0
    2.3330   -0.7650    0.0000 C   0  0
  1  3  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  6
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
N-Acetyl-L-alanine

> <Source_Id>
HMDB00766

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-L-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)C)C(=O)O

> <MMDid>
12256

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   -2.0780    2.0800    0.0000 C   0  0
   -2.6080    1.4480    0.0000 C   0  0  1  0  0  0
   -3.1380    2.0800    0.0000 O   0  0
   -1.8940    1.0360    0.0000 O   0  0
   -1.8940    0.2100    0.0000 C   0  0  1  0  0  0
   -1.1790   -0.2020    0.0000 C   0  0  2  0  0  0
   -1.1790   -1.0270    0.0000 O   0  0
   -0.4650    0.2100    0.0000 C   0  0  2  0  0  0
   -0.4650    1.0360    0.0000 O   0  0
    0.2500   -0.2020    0.0000 C   0  0
    0.9640    0.2100    0.0000 O   0  0
   -2.6080   -0.2020    0.0000 C   0  0  2  0  0  0
   -2.6080   -1.0270    0.0000 N   0  0
   -3.3220    0.2100    0.0000 C   0  0  1  0  0  0
   -4.0370   -0.2020    0.0000 O   0  0
   -3.3220    1.0360    0.0000 C   0  0
   -1.2650    1.9370    0.0000 O   0  0
   -2.3600    2.8550    0.0000 O   0  0
    1.6790   -0.2020    0.0000 C   0  0
    2.3930    0.2100    0.0000 C   0  0
    2.3930    1.0360    0.0000 O   0  0
    3.1080   -0.2020    0.0000 C   0  0
    1.6790   -1.0270    0.0000 O   0  0
   -1.8940   -1.4400    0.0000 C   0  0
   -1.0730   -1.5260    0.0000 O   0  0
   -1.8940   -2.2640    0.0000 C   0  0
  2  1  1  1
  1 17  2  0
  1 18  1  0
  2  3  1  6
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  1
  5 12  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 19  1  0
 12 13  1  6
 12 14  1  0
 13 24  1  0
 14 15  1  1
 14 16  1  0
 19 20  1  0
 19 23  2  0
 20 21  1  0
 20 22  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
N-Acetyl-9-O-lactoylneuraminic acid

> <Source_Id>
HMDB00768

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-9-O-lactoylneuraminic acid

> <Canonical_Smiles>
CC(O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)C)C(=O)O

> <MMDid>
12257

> <Molecular_Formula>
C14H23NO11

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.127114

$$$$

  SciTegic01210910592D

 52 52  0  0  1  0            999 V2000
   20.4460   -2.4910    0.0000 O   0  0
   20.4460   -4.9660    0.0000 O   0  0
   21.8750    0.8090    0.0000 O   0  0
   19.0170   -1.6660    0.0000 O   0  0
   20.4460    0.8090    0.0000 O   0  0
   19.0170   -0.0160    0.0000 O   0  0
   21.1600   -1.2540    0.0000 O   0  0
   22.5890   -2.9040    0.0000 O   0  0
   21.8750   -4.1410    0.0000 N   0  0
   20.4460   -4.1410    0.0000 C   0  0  2  0  0  0
   21.1600   -3.7290    0.0000 C   0  0  2  0  0  0
   21.1600   -2.9040    0.0000 C   0  0
   19.7320   -3.7290    0.0000 C   0  0
   19.0170   -4.1410    0.0000 C   0  0
   18.3030   -3.7290    0.0000 C   0  0
   17.5880   -4.1410    0.0000 C   0  0
   16.8740   -3.7290    0.0000 C   0  0
   16.1590   -4.1410    0.0000 C   0  0
   15.4450   -3.7290    0.0000 C   0  0
   14.7300   -4.1410    0.0000 C   0  0
   29.0200   -4.1410    0.0000 C   0  0
   28.3050   -3.7290    0.0000 C   0  0
   14.0160   -3.7290    0.0000 C   0  0
   29.7340   -3.7290    0.0000 C   0  0
   27.5910   -4.1410    0.0000 C   0  0
   13.3010   -4.1410    0.0000 C   0  0
   30.4490   -4.1410    0.0000 C   0  0
   26.8760   -3.7290    0.0000 C   0  0
   12.5870   -3.7290    0.0000 C   0  0
   31.1630   -3.7290    0.0000 C   0  0
   26.1620   -4.1410    0.0000 C   0  0
   11.8720   -4.1410    0.0000 C   0  0
   31.8780   -4.1410    0.0000 C   0  0
   25.4470   -3.7290    0.0000 C   0  0
   11.1580   -3.7290    0.0000 C   0  0
   32.5920   -3.7290    0.0000 C   0  0
   24.7330   -4.1410    0.0000 C   0  0
   10.4430   -4.1410    0.0000 C   0  0
   33.3060   -4.1410    0.0000 C   0  0
   24.0180   -3.7290    0.0000 C   0  0
    9.7290   -3.7290    0.0000 C   0  0
   34.0210   -3.7290    0.0000 C   0  0
   21.8750   -0.0160    0.0000 C   0  0
   23.3040   -4.1410    0.0000 C   0  0
    9.0140   -4.1410    0.0000 C   0  0
   34.7350   -4.1410    0.0000 C   0  0
   20.4460   -1.6660    0.0000 C   0  0  2  0  0  0
   21.1600   -0.4290    0.0000 C   0  0  2  0  0  0
   19.7320   -1.2540    0.0000 C   0  0  1  0  0  0
   20.4460   -0.0160    0.0000 C   0  0  2  0  0  0
   19.7320   -0.4290    0.0000 C   0  0  2  0  0  0
   22.5890   -3.7290    0.0000 C   0  0
  1 12  1  0
 47  1  1  1
 10  2  1  1
  3 43  1  0
 49  4  1  6
 50  5  1  6
 51  6  1  1
  7 47  1  0
  7 48  1  0
  8 52  2  0
 11  9  1  6
  9 52  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 23  1  0
 21 22  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 48 43  1  1
 44 52  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 51  1  0
M  END
> <Synonyms>
N-Glycoloylganglioside GM2

> <Source_Id>
HMDB00770

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Glycoloylganglioside GM2

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CCCCCCCCCCCCCCCC

> <MMDid>
12258

> <Molecular_Formula>
C43H85NO8

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.627519

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    4.0580   -3.6000    0.0000 C   0  0
    4.7730   -3.1880    0.0000 C   0  0
    5.4870   -3.6000    0.0000 C   0  0
    6.2020   -3.1880    0.0000 C   0  0
    6.9160   -3.6000    0.0000 C   0  0
    7.6310   -3.1880    0.0000 C   0  0
    8.3450   -3.6000    0.0000 C   0  0
    9.0600   -3.1880    0.0000 C   0  0
    9.7740   -3.6000    0.0000 C   0  0
   10.4890   -3.1880    0.0000 C   0  0
   11.2030   -3.6000    0.0000 C   0  0
   11.9180   -3.1880    0.0000 C   0  0
   12.6320   -3.6000    0.0000 C   0  0
   13.3460   -3.1880    0.0000 C   0  0
   14.0610   -3.6000    0.0000 C   0  0
   14.7750   -3.1880    0.0000 C   0  0
   15.4900   -3.6000    0.0000 C   0  0
   16.2040   -3.1880    0.0000 C   0  0
   16.9190   -3.6000    0.0000 C   0  0
    3.3440   -3.1880    0.0000 O   0  0
    4.0580   -4.4260    0.0000 O   0  0
  1  2  1  0
  1 20  2  0
  1 21  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
Nonadecanoic acid
LMFA01010019

> <Source_Id>
HMDB00772
LMFA01010019

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nonadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12259

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    0.3340    0.0820    0.0000 C   0  0
    0.3340   -0.7430    0.0000 C   0  0  1  0  0  0
   -0.3810   -1.1550    0.0000 C   0  0  2  0  0  0
   -1.0950   -0.7430    0.0000 C   0  0  1  0  0  0
   -1.0950    0.0820    0.0000 O   0  0
   -0.3810    0.4950    0.0000 C   0  0  1  0  0  0
   -1.8100   -1.1550    0.0000 C   0  0  1  0  0  0
   -2.5240   -0.7430    0.0000 C   0  0  1  0  0  0
   -3.2390   -1.1550    0.0000 C   0  0
   -3.9530   -0.7430    0.0000 O   0  0
   -0.7680    1.2230    0.0000 C   0  0
    0.0070    1.2230    0.0000 O   0  0
   -0.3310    1.9230    0.0000 O   0  0
   -1.5920    1.2520    0.0000 O   0  0
    1.0480   -1.1550    0.0000 O   0  0
   -1.8100   -1.9800    0.0000 O   0  0
   -0.3810   -1.9800    0.0000 N   0  0
   -2.5240    0.0820    0.0000 O   0  0
    1.0480   -1.9800    0.0000 O   0  0
    0.3340   -2.3930    0.0000 C   0  0
    0.3340   -3.2180    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 15  1  6
  3  4  1  0
  3 17  1  1
  4  5  1  6
  4  7  1  0
  5  6  1  0
  6 11  1  1
  6 12  1  6
  7  8  1  0
  7 16  1  6
  8  9  1  0
  8 18  1  1
  9 10  1  0
 11 13  2  0
 11 14  1  0
 17 20  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Synonyms>
N-Acetyl-a-neuraminic acid

> <Source_Id>
HMDB00773

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-a-neuraminic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
12260

> <Molecular_Formula>
C11H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.105984

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    1.9640   -1.8580    0.0000 C   0  0
    1.1520   -1.7130    0.0000 C   0  0
    0.8710   -0.9370    0.0000 C   0  0
    1.4030   -0.3060    0.0000 C   0  0
    2.2150   -0.4510    0.0000 C   0  0
    2.7470    0.1790    0.0000 C   0  0
    3.5590    0.0340    0.0000 C   0  0
    3.8400   -0.7420    0.0000 C   0  0  1  0  0  0
    4.6520   -0.8870    0.0000 C   0  0  2  0  0  0
    5.3030   -0.3810    0.0000 C   0  0
    5.9860   -0.8440    0.0000 C   0  0
    5.7560   -1.6360    0.0000 C   0  0  2  0  0  0
    6.2630   -2.2880    0.0000 C   0  0
    5.9520   -3.0520    0.0000 O   0  0
    7.0800   -2.1750    0.0000 C   0  0
    4.9320   -1.6630    0.0000 C   0  0  2  0  0  0
    5.2920   -2.4050    0.0000 C   0  0
    4.4000   -2.2940    0.0000 C   0  0
    3.5880   -2.1480    0.0000 C   0  0
    3.3080   -1.3730    0.0000 C   0  0  2  0  0  0
    2.4960   -1.2270    0.0000 C   0  0  1  0  0  0
    2.7760   -2.0030    0.0000 C   0  0
   -0.4730   -1.4220    0.0000 S   0  0
   -1.1030   -0.8910    0.0000 O   0  0
   -1.0040   -2.0530    0.0000 O   0  0
    0.0590   -0.7920    0.0000 O   0  0
    0.1580   -1.9540    0.0000 O   0  0
  1  2  1  0
 21  1  1  1
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  5  6  2  0
  5 21  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 20  1  0
  9 10  1  6
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 16  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  6
 16 18  1  1
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  6
 23 24  2  0
 23 25  2  0
 23 26  1  0
 23 27  1  0
M  END
> <Synonyms>
Pregnenolone sulfate

> <Source_Id>
HMDB00774

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pregnenolone sulfate

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12261

> <Molecular_Formula>
C21H32O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.197046

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
    8.0410   -9.1540    0.0000 C   0  0
    7.5140   -8.5190    0.0000 C   0  0
    6.7010   -8.6580    0.0000 C   0  0
    6.4150   -9.4320    0.0000 O   0  0
    6.1740   -8.0240    0.0000 O   0  0
    9.2930   -4.6840    0.0000 C   0  0
    9.9230   -4.1520    0.0000 C   0  0
    9.7770   -3.3400    0.0000 C   0  0
    9.0010   -3.0600    0.0000 O   0  0
   10.4080   -2.8070    0.0000 O   0  0
   10.0490   -8.3890    0.0000 N   0  0
   11.7620   -6.6470    0.0000 N   0  0
   10.1730   -9.1490    0.0000 C   0  0
   12.5240   -6.7570    0.0000 C   0  0
   11.6080   -9.1660    0.0000 C   0  0
   12.5660   -8.1920    0.0000 C   0  0
    9.2150   -6.7860    0.0000 C   0  0
   10.1730   -5.8410    0.0000 C   0  0
   10.0050   -6.6330    0.0000 N   0  0
   11.7470   -8.3740    0.0000 N   0  0
   10.9080   -9.5530    0.0000 C   0  0
   12.9400   -7.4860    0.0000 C   0  0
    9.2280   -8.2500    0.0000 C   0  0
   11.6080   -5.8280    0.0000 C   0  0
   10.9020   -5.4540    0.0000 C   0  0
    8.8410   -7.5510    0.0000 C   0  0
    9.4150   -9.5660    0.0000 C   0  0
   12.9270   -5.9920    0.0000 C   0  0
    8.8580   -6.0860    0.0000 C   0  0
   12.9530   -8.9790    0.0000 C   0  0
    9.4380   -5.4960    0.0000 C   0  0
   12.4020   -9.5400    0.0000 C   0  0
    8.8540   -9.0140    0.0000 C   0  0
   12.3660   -5.4410    0.0000 C   0  0
   13.7680   -9.1100    0.0000 C   0  0
   13.7420   -5.8660    0.0000 C   0  0
   12.4910   -4.6260    0.0000 C   0  0
   13.2600   -4.3260    0.0000 C   0  0
   13.3850   -3.5110    0.0000 C   0  0
   12.7410   -2.9950    0.0000 O   0  0
   14.1540   -3.2110    0.0000 O   0  0
    8.0420   -5.9620    0.0000 C   0  0
    7.5260   -6.6050    0.0000 C   0  0
    7.8260   -7.3740    0.0000 O   0  0
    6.7110   -6.4800    0.0000 O   0  0
    9.3030  -10.3830    0.0000 C   0  0
    9.9540  -10.8890    0.0000 C   0  0
   10.7180  -10.5780    0.0000 O   0  0
    9.8410  -11.7060    0.0000 O   0  0
   12.5470  -10.3520    0.0000 C   0  0
   11.9160  -10.8840    0.0000 C   0  0
   12.0620  -11.6960    0.0000 C   0  0
   12.8380  -11.9760    0.0000 O   0  0
   11.4310  -12.2280    0.0000 O   0  0
  1  2  1  0
  1 33  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 13  1  0
 11 23  2  0
 12 14  1  0
 12 24  2  0
 13 21  2  0
 13 27  1  0
 14 22  2  0
 14 28  1  0
 15 20  1  0
 15 21  1  0
 15 32  2  0
 16 20  1  0
 16 22  1  0
 16 30  2  0
 17 19  1  0
 17 26  2  0
 17 29  1  0
 18 19  1  0
 18 25  2  0
 18 31  1  0
 23 26  1  0
 23 33  1  0
 24 25  1  0
 24 34  1  0
 27 33  2  0
 27 46  1  0
 28 34  2  0
 28 36  1  0
 29 31  2  0
 29 42  1  0
 30 32  1  0
 30 35  1  0
 32 50  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <Synonyms>
Porphinehexacarboxylic acid

> <Source_Id>
HMDB00780

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Porphinehexacarboxylic acid

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
12262

> <Molecular_Formula>
C38H38N4O12

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.248626

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    5.6380   -4.1980    0.0000 O   0  0
    6.9560   -5.4360    0.0000 O   0  0
    6.2420   -5.0230    0.0000 C   0  0  1  0  0  0
    6.9560   -6.2610    0.0000 C   0  0  2  0  0  0
    5.5270   -5.4360    0.0000 C   0  0  1  0  0  0
    6.2420   -6.6730    0.0000 C   0  0  1  0  0  0
    5.5270   -6.2610    0.0000 C   0  0  1  0  0  0
    6.2420   -4.1980    0.0000 C   0  0
    5.5270   -3.7860    0.0000 O   0  0
    7.6710   -6.6730    0.0000 O   0  0
    4.8130   -6.6730    0.0000 O   0  0
    4.8130   -5.0230    0.0000 O   0  0
    4.8130   -4.1980    0.0000 S   0  0
    3.9880   -4.1980    0.0000 O   0  0
    4.8130   -3.3730    0.0000 O   0  0
    6.2420   -7.4980    0.0000 N   0  0
    6.9560   -7.9110    0.0000 C   0  0
    7.6710   -7.4980    0.0000 C   0  0
    6.9560   -8.7360    0.0000 O   0  0
  1 13  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  8  1  1
  4  6  1  0
  4 10  1  1
  5  7  1  0
  5 12  1  1
  6  7  1  0
  6 16  1  6
  7 11  1  1
  8  9  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
N-Acetylgalactosamine 4-sulphate

> <Source_Id>
HMDB00781

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylgalactosamine 4-sulphate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O

> <MMDid>
12263

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.2530   -2.8580    0.0000 C   0  0
    9.5390   -3.2700    0.0000 C   0  0
    8.8240   -2.8580    0.0000 C   0  0
    8.1100   -3.2700    0.0000 C   0  0
    7.3950   -2.8580    0.0000 C   0  0
    6.6810   -3.2700    0.0000 C   0  0
    5.9660   -2.8580    0.0000 C   0  0
    5.2520   -3.2700    0.0000 C   0  0
    4.5380   -2.8580    0.0000 C   0  0
    3.8230   -3.2700    0.0000 C   0  0
    3.1090   -2.8580    0.0000 O   0  0
    3.8230   -4.0950    0.0000 O   0  0
   10.9680   -3.2700    0.0000 C   0  0
   11.6820   -2.8580    0.0000 C   0  0
   12.3970   -3.2700    0.0000 C   0  0
   13.1110   -2.8580    0.0000 C   0  0
   13.8260   -3.2700    0.0000 C   0  0
   14.5400   -2.8580    0.0000 C   0  0
   15.2550   -3.2700    0.0000 C   0  0
   15.9690   -2.8580    0.0000 C   0  0
   15.9690   -2.0330    0.0000 O   0  0
   16.6840   -3.2700    0.0000 O   0  0
  1  2  1  0
  1 13  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
Octadecanedioic acid
LMFA01170029

> <Source_Id>
HMDB00782
LMFA01170029

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Octadecanedioic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12264

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.8560   -0.9880    0.0000 C   0  0
    2.2850   -0.9880    0.0000 N   0  0
    1.5700   -1.4000    0.0000 C   0  0
    0.1410   -1.4000    0.0000 O   0  0
    0.8560   -0.1630    0.0000 O   0  0
    2.9990   -1.4000    0.0000 C   0  0
    2.9990   -2.2250    0.0000 O   0  0
    3.7140   -0.9880    0.0000 C   0  0
    4.4280   -1.4000    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Synonyms>
Propionylglycine

> <Source_Id>
HMDB00783

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Propionylglycine

> <Canonical_Smiles>
CCC(=O)NCC(=O)O

> <MMDid>
12265

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -2.9960   -3.3800    0.0000 C   0  0
   -2.1290   -3.5160    0.0000 C   0  0  1  0  0  0
   -2.4740   -4.3040    0.0000 O   0  0
   -1.9230   -2.7170    0.0000 O   0  0
   -1.1280   -2.4970    0.0000 C   0  0  1  0  0  0
   -0.8650   -1.6280    0.0000 C   0  0  2  0  0  0
   -1.4770   -1.0690    0.0000 O   0  0
   -0.2640   -0.9390    0.0000 C   0  0  2  0  0  0
   -0.2040   -0.1070    0.0000 O   0  0
    0.5720   -0.7220    0.0000 C   0  0
    1.3930   -0.6140    0.0000 O   0  0
   -0.5390   -3.0750    0.0000 C   0  0  2  0  0  0
    0.2780   -3.2480    0.0000 N   0  0
   -0.7460   -3.8740    0.0000 C   0  0  1  0  0  0
   -0.2950   -4.5890    0.0000 O   0  0
   -1.5410   -4.0940    0.0000 C   0  0
   -3.5620   -2.7600    0.0000 O   0  0
   -3.6840   -3.8420    0.0000 O   0  0
   -2.2540   -0.7220    0.0000 C   0  0
   -2.8510   -1.3230    0.0000 O   0  0
   -2.8690   -0.1570    0.0000 C   0  0
    0.9560   -2.7800    0.0000 C   0  0
    0.6400   -2.0090    0.0000 O   0  0
    1.7830   -2.6140    0.0000 C   0  0
  2  1  1  1
  1 17  2  0
  1 18  1  0
  2  3  1  6
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  1
  5 12  1  0
  6  7  1  6
  6  8  1  0
  7 19  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 12 13  1  6
 12 14  1  0
 13 22  1  0
 14 15  1  1
 14 16  1  0
 19 20  2  0
 19 21  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
N-Acetyl-7-O-acetylneuraminic acid

> <Source_Id>
HMDB00785

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-7-O-acetylneuraminic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(=O)C)[C@H](O)CO)C(=O)O

> <MMDid>
12266

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.4070    0.0430    0.0000 C   0  0
    0.6920   -0.3690    0.0000 N   0  0
   -0.0220    0.0430    0.0000 C   0  0
   -0.0220    0.8680    0.0000 C   0  0
    0.6920    1.2810    0.0000 C   0  0
    1.4070    0.8680    0.0000 N   0  0
   -1.2920    0.4560    0.0000 N   0  0
   -0.8070   -0.2120    0.0000 N   0  0
   -0.8070    1.1230    0.0000 C   0  0
    0.6920    2.1060    0.0000 O   0  0
    2.1210   -0.3690    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 11  2  0
  2  3  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  5 10  2  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
Oxypurinol

> <Source_Id>
HMDB00786

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Oxypurinol

> <Canonical_Smiles>
O=C1NC(=O)c2cn[nH]c2N1

> <MMDid>
12267

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    0.9310   -2.0780    0.0000 N   0  0
    0.2170   -1.6660    0.0000 C   0  0
    0.2170   -0.8410    0.0000 N   0  0
    0.9310   -0.4280    0.0000 C   0  0
    1.6460   -0.8410    0.0000 C   0  0
    2.3600   -0.4280    0.0000 N   0  0
    3.0740   -0.8410    0.0000 C   0  0
    3.0740   -1.6660    0.0000 C   0  0
    2.3600   -2.0780    0.0000 N   0  0
    1.6460   -1.6660    0.0000 C   0  0
    0.9310    0.3960    0.0000 O   0  0
    3.7890   -0.4280    0.0000 C   0  0  2  0  0  0
    4.5040   -0.8410    0.0000 C   0  0  2  0  0  0
    5.2180   -0.4280    0.0000 C   0  0
    4.5040   -1.6660    0.0000 O   0  0
    3.7890    0.3960    0.0000 O   0  0
   -0.4980   -2.0780    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  6
 13 15  1  0
M  END
> <Synonyms>
Sapropterin

> <Source_Id>
HMDB00787

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sapropterin

> <Canonical_Smiles>
C[C@H](O)[C@H](O)C1CNC2=C(N1)C(=O)N=C(N)N2

> <MMDid>
12268

> <Molecular_Formula>
C9H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.11749

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    4.9110   -0.9400    0.0000 O   0  0
    3.3460   -2.3920    0.0000 O   0  0
    2.7920   -0.6850    0.0000 O   0  0
    3.5290    0.7820    0.0000 O   0  0
    3.9850   -3.2320    0.0000 O   0  0
    7.1180   -1.4660    0.0000 O   0  0
    6.5960   -4.3950    0.0000 O   0  0
    5.8120   -0.8850    0.0000 O   0  0
    5.1410   -2.3920    0.0000 N   0  0
    5.2910   -3.8140    0.0000 N   0  0
    3.8310   -1.7250    0.0000 C   0  0  2  0  0  0
    3.5760   -0.9400    0.0000 C   0  0  1  0  0  0
    4.6560   -1.7250    0.0000 C   0  0  1  0  0  0
    4.2440   -0.4550    0.0000 C   0  0  1  0  0  0
    4.2440    0.3700    0.0000 C   0  0
    5.9620   -2.3060    0.0000 C   0  0
    4.8060   -3.1460    0.0000 C   0  0
    6.4470   -2.9740    0.0000 C   0  0
    6.1110   -3.7270    0.0000 C   0  0
    6.2970   -1.5520    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 11  2  1  6
 12  3  1  6
  4 15  1  0
  5 17  2  0
  6 20  1  0
  7 19  2  0
  8 20  2  0
 13  9  1  1
  9 16  1  0
  9 17  1  0
 10 17  1  0
 10 19  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  1
 16 18  2  0
 16 20  1  0
 18 19  1  0
M  END
> <Synonyms>
Orotidine

> <Source_Id>
HMDB00788

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Orotidine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(=O)NC(=O)C=C2C(=O)O

> <MMDid>
12269

> <Molecular_Formula>
C10H12N2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.059368

$$$$

  SciTegic01210910592D

 51 55  0  0  0  0            999 V2000
   10.5960    1.4800    0.0000 C   0  0
   13.0860   -1.0540    0.0000 C   0  0
   10.4350   -5.3340    0.0000 C   0  0
    8.2260   -0.2790    0.0000 C   0  0
   11.2090   -0.4740    0.0000 C   0  0
    8.0310   -3.2630    0.0000 C   0  0
   11.0140   -3.4580    0.0000 C   0  0
    8.8050    1.5980    0.0000 C   0  0
    6.2710   -0.8920    0.0000 C   0  0
    8.6440   -5.2180    0.0000 C   0  0
   12.9690   -2.8440    0.0000 C   0  0
    9.1890    2.3280    0.0000 C   0  0
    6.4100   -0.0790    0.0000 C   0  0
    7.8310   -5.0780    0.0000 C   0  0
   12.8300   -3.6580    0.0000 C   0  0
    6.1540   -2.6840    0.0000 C   0  0
   10.0690    0.8460    0.0000 C   0  0
    8.9400    0.1340    0.0000 C   0  0
    7.7050   -1.2170    0.0000 C   0  0
   10.2720    0.0460    0.0000 C   0  0
    7.6180   -2.5490    0.0000 C   0  0
   11.6220   -1.1880    0.0000 C   0  0
    8.9680   -3.7840    0.0000 C   0  0
   10.3000   -3.8710    0.0000 C   0  0
   11.5350   -2.5200    0.0000 C   0  0
    9.2450    0.9000    0.0000 C   0  0
    6.9050   -1.4200    0.0000 C   0  0
    6.8520   -2.2430    0.0000 C   0  0
   12.3880   -1.4940    0.0000 C   0  0
    9.9950   -4.6370    0.0000 C   0  0
    9.1710   -4.5830    0.0000 C   0  0
   12.3350   -2.3170    0.0000 C   0  0
    8.7480    3.0250    0.0000 C   0  0
    5.7760    0.4480    0.0000 C   0  0
    7.3040   -5.7120    0.0000 C   0  0
   13.4640   -4.1850    0.0000 C   0  0
    6.1870   -3.5080    0.0000 C   0  0
    9.5740   -0.3940    0.0000 N   0  0
    8.1450   -1.9140    0.0000 N   0  0
   11.0950   -1.8230    0.0000 N   0  0
    9.6660   -3.3430    0.0000 N   0  0
    7.9240    2.9930    0.0000 O   0  0
    5.0020    0.1620    0.0000 O   0  0
    7.5890   -6.4860    0.0000 O   0  0
   14.2380   -3.8990    0.0000 O   0  0
    6.9170   -3.8920    0.0000 O   0  0
    9.1320    3.7560    0.0000 O   0  0
    5.9160    1.2610    0.0000 O   0  0
    6.4900   -5.5730    0.0000 O   0  0
   13.3240   -4.9980    0.0000 O   0  0
    5.4890   -3.9480    0.0000 O   0  0
  1 17  1  0
  2 29  1  0
  3 30  1  0
  4 18  2  0
  4 19  1  0
  5 20  2  0
  5 22  1  0
  6 21  1  0
  6 23  2  0
  7 24  1  0
  7 25  2  0
  8 12  1  0
  8 26  1  0
  9 13  1  0
  9 27  1  0
 10 14  1  0
 10 31  1  0
 11 15  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 28  1  0
 16 37  1  0
 17 20  1  0
 17 26  2  0
 18 26  1  0
 18 38  1  0
 19 27  2  0
 19 39  1  0
 20 38  1  0
 21 28  2  0
 21 39  1  0
 22 29  1  0
 22 40  2  0
 23 31  1  0
 23 41  1  0
 24 30  1  0
 24 41  2  0
 25 32  1  0
 25 40  1  0
 27 28  1  0
 29 32  2  0
 30 31  2  0
 33 42  1  0
 33 47  2  0
 34 43  1  0
 34 48  2  0
 35 44  1  0
 35 49  2  0
 36 45  1  0
 36 50  2  0
 37 46  1  0
 37 51  2  0
M  END
> <Synonyms>
Pentacarboxylporphyrin I

> <Source_Id>
HMDB00789

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pentacarboxylporphyrin I

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(=O)O)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
12270

> <Molecular_Formula>
C37H38N4O10

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.258796

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   17.4460   -8.4500    0.0000 O   0  0
   16.7310   -8.8630    0.0000 C   0  0
   16.7310   -9.6880    0.0000 C   0  0  1  0  0  0
   16.0170  -10.1000    0.0000 C   0  0  1  0  0  0
   15.3020   -9.6880    0.0000 C   0  0
   14.5880  -10.1000    0.0000 C   0  0
   13.8730   -9.6880    0.0000 C   0  0
   13.1590  -10.1000    0.0000 C   0  0
   12.4440   -9.6880    0.0000 C   0  0
   11.7300  -10.1000    0.0000 C   0  0
   11.0160   -9.6880    0.0000 C   0  0
   10.3010  -10.1000    0.0000 C   0  0
    9.5870   -9.6880    0.0000 C   0  0
    8.8720  -10.1000    0.0000 C   0  0
    8.1580   -9.6880    0.0000 C   0  0
    7.4430  -10.1000    0.0000 C   0  0
    6.7290   -9.6880    0.0000 C   0  0
    6.0140  -10.1000    0.0000 C   0  0
   17.4460  -10.1000    0.0000 N   0  0
   28.8770  -10.1000    0.0000 C   0  0
   28.1630   -9.6880    0.0000 C   0  0
   27.4480  -10.1000    0.0000 C   0  0
   26.7340   -9.6880    0.0000 C   0  0
   26.0190  -10.1000    0.0000 C   0  0
   25.3050   -9.6880    0.0000 C   0  0
   24.5900  -10.1000    0.0000 C   0  0
   23.8760   -9.6880    0.0000 C   0  0
   23.1620  -10.1000    0.0000 C   0  0
   22.4470   -9.6880    0.0000 C   0  0
   21.7330  -10.1000    0.0000 C   0  0
   21.0180   -9.6880    0.0000 C   0  0
   20.3040  -10.1000    0.0000 C   0  0
   19.5890   -9.6880    0.0000 C   0  0
   18.8750  -10.1000    0.0000 C   0  0
   18.1600   -9.6880    0.0000 C   0  0
   18.1600   -8.8630    0.0000 O   0  0
   16.0170  -10.9260    0.0000 O   0  0
    5.3000   -9.6880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  6
  4  5  1  0
  4 37  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 38  1  0
 19 35  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
N-Palmitoylsphingosine
Ceramide (d18:1/16:0)
LMSP02010004

> <Source_Id>
HMDB00790
HMDB04949
LMSP02010004

> <Source>
HMDB
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Palmitoylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
12271

> <Molecular_Formula>
C34H67NO3

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.512094

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.9020    2.0620    0.0000 C   0  0
   -1.6160    0.8250    0.0000 N   0  0
   -0.9020    1.2380    0.0000 C   0  0  1  0  0  0
   -0.1870    0.8250    0.0000 C   0  0
   -0.1870    0.0000    0.0000 C   0  0
    0.5270   -0.4120    0.0000 C   0  0
    0.5270   -1.2380    0.0000 C   0  0
   -0.1870   -1.6500    0.0000 C   0  0
   -0.1870   -2.4750    0.0000 O   0  0
   -0.9020   -2.8880    0.0000 C   0  0
   -0.9020   -3.7120    0.0000 C   0  0
   -1.6160   -4.1250    0.0000 C   0  0
   -2.3300   -3.7120    0.0000 C   0  0
   -3.0450   -4.1250    0.0000 O   0  0
   -2.3300   -2.8880    0.0000 C   0  0
   -1.6160   -2.4750    0.0000 C   0  0
   -0.9020   -1.2380    0.0000 C   0  0
   -0.9020   -0.4120    0.0000 C   0  0
   -0.1870    2.4750    0.0000 O   0  0
   -1.6160    2.4750    0.0000 O   0  0
   -1.6160    0.0000    0.0000 I   0  0
  1  3  1  0
  1 19  2  0
  1 20  1  0
  3  2  1  6
  2 21  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 17  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 17 18  1  0
M  END
> <Synonyms>
Monoiodothyronine

> <Source_Id>
HMDB00793

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monoiodothyronine

> <Canonical_Smiles>
OC(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NI

> <MMDid>
12272

> <Molecular_Formula>
C15H14INO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.996752

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    1.3510    2.7390    0.0000 C   0  0
    0.5390    2.8820    0.0000 C   0  0  1  0  0  0
    0.8210    3.6570    0.0000 O   0  0
    0.5390    2.0570    0.0000 O   0  0
   -0.1760    1.6440    0.0000 C   0  0  1  0  0  0
   -0.1760    0.8200    0.0000 C   0  0  2  0  0  0
   -0.8900    0.4070    0.0000 O   0  0
    0.5390    0.4070    0.0000 C   0  0  2  0  0  0
    0.5390   -0.4180    0.0000 O   0  0
    1.2530    0.8200    0.0000 C   0  0
    1.9680    0.4070    0.0000 O   0  0
   -0.8900    2.0570    0.0000 C   0  0  2  0  0  0
   -1.6050    1.6440    0.0000 N   0  0
   -0.8900    2.8820    0.0000 C   0  0  1  0  0  0
   -1.6050    3.2940    0.0000 O   0  0
   -0.1760    3.2940    0.0000 C   0  0
    1.8810    3.3710    0.0000 O   0  0
    1.6330    1.9640    0.0000 O   0  0
    2.6820    0.8200    0.0000 C   0  0
    2.6820    1.6440    0.0000 O   0  0
    3.3960    0.4070    0.0000 C   0  0
   -1.6050    0.8200    0.0000 C   0  0
   -1.2690    0.0660    0.0000 O   0  0
   -2.3190    0.4070    0.0000 C   0  0
  2  1  1  1
  1 17  2  0
  1 18  1  0
  2  3  1  6
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  1
  5 12  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 19  1  0
 12 13  1  6
 12 14  1  0
 13 22  1  0
 14 15  1  1
 14 16  1  0
 19 20  2  0
 19 21  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
N-Acetyl-9-O-acetylneuraminic acid

> <Source_Id>
HMDB00794

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-9-O-acetylneuraminic acid

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(=O)C)C(=O)O

> <MMDid>
12273

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    2.3240    0.7040    0.0000 O   0  0
    1.6100    1.9410    0.0000 O   0  0
    8.7540    1.9410    0.0000 C   0  0
    5.8960    1.9410    0.0000 C   0  0
   11.6120    1.9410    0.0000 C   0  0
    3.0380    1.9410    0.0000 C   0  0
    8.0400    1.5290    0.0000 C   0  0
    6.6110    1.5290    0.0000 C   0  0
    9.4690    1.5290    0.0000 C   0  0
   10.8980    1.5290    0.0000 C   0  0
    5.1820    1.5290    0.0000 C   0  0
    3.7530    1.5290    0.0000 C   0  0
    7.3250    1.9410    0.0000 C   0  0
   10.1830    1.9410    0.0000 C   0  0
    4.4670    1.9410    0.0000 C   0  0
    8.7540    2.7660    0.0000 C   0  0
    5.8960    2.7660    0.0000 C   0  0
   12.3270    1.5290    0.0000 C   0  0
   11.6120    2.7660    0.0000 C   0  0
    3.0380    2.7660    0.0000 C   0  0
    2.3240    1.5290    0.0000 C   0  0
  1 21  1  0
  2 21  2  0
  3  7  1  0
  3  9  1  0
  3 16  1  0
  4  8  1  0
  4 11  1  0
  4 17  1  0
  5 10  1  0
  5 18  1  0
  5 19  1  0
  6 12  1  0
  6 20  1  0
  6 21  1  0
  7 13  1  0
  8 13  1  0
  9 14  1  0
 10 14  1  0
 11 15  1  0
 12 15  1  0
M  END
> <Synonyms>
Pristanic acid
LMFA01020250

> <Source_Id>
HMDB00795
LMFA01020250

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pristanic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O

> <MMDid>
12274

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    4.3360   -1.3580    0.0000 C   0  0
    3.6210   -1.7700    0.0000 C   0  0
    2.9060   -1.3580    0.0000 C   0  0
    2.1920   -1.7700    0.0000 C   0  0
    1.4780   -1.3580    0.0000 C   0  0
    0.7630   -1.7700    0.0000 C   0  0
    0.0490   -1.3580    0.0000 C   0  0
    4.3360   -0.5330    0.0000 O   0  0
    5.0500   -1.7700    0.0000 O   0  0
    5.7640   -1.3580    0.0000 C   0  0
    6.4790   -1.7700    0.0000 C   0  0
  1  2  1  0
  1  8  2  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Oenanthic ether

> <Source_Id>
HMDB00798

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Oenanthic ether

> <Canonical_Smiles>
CCCCCCC(=O)OCC

> <MMDid>
12275

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   -0.0160    1.1650    0.0000 N   0  0
    0.6520    0.6800    0.0000 C   0  0
    0.3970   -0.1040    0.0000 C   0  0
   -0.4280   -0.1040    0.0000 C   0  0
   -0.6830    0.6800    0.0000 C   0  0
    1.4360    0.9350    0.0000 O   0  0
   -0.0160    1.9900    0.0000 C   0  0
   -0.7300    2.4030    0.0000 O   0  0
    0.6990    2.4030    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  7  1  0
  2  3  1  0
  2  6  2  0
  3  4  1  0
  4  5  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
Pyrrolidonecarboxylic acid

> <Source_Id>
HMDB00805

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pyrrolidonecarboxylic acid

> <Canonical_Smiles>
OC(=O)N1CCCC1=O

> <MMDid>
12276

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.1300   -1.0560    0.0000 C   0  0
    1.5590   -1.0560    0.0000 N   0  0
    0.8440   -0.6430    0.0000 C   0  0
   -0.5850   -0.6430    0.0000 O   0  0
    0.1300   -1.8810    0.0000 O   0  0
    2.2730   -0.6430    0.0000 C   0  0
    2.2730    0.1820    0.0000 O   0  0
    2.9880   -1.0560    0.0000 C   0  0
    3.7020   -0.6430    0.0000 C   0  0
    4.4160   -1.0560    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
N-Butyrylglycine

> <Source_Id>
HMDB00808

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Butyrylglycine

> <Canonical_Smiles>
CCCC(=O)NCC(=O)O

> <MMDid>
12277

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910592D

110114  0  0  1  0            999 V2000
   -2.7610   -8.8780    0.0000 C   0  0  2  0  0  0
   -3.4750   -8.4660    0.0000 C   0  0  2  0  0  0
   -3.4750   -7.6410    0.0000 C   0  0  1  0  0  0
   -2.7610   -7.2280    0.0000 O   0  0
   -2.0460   -7.6410    0.0000 C   0  0  1  0  0  0
   -2.0460   -8.4660    0.0000 C   0  0  2  0  0  0
   -4.1900   -6.4030    0.0000 C   0  0  2  0  0  0
   -4.9040   -5.9910    0.0000 C   0  0  2  0  0  0
   -4.9040   -5.1660    0.0000 C   0  0  1  0  0  0
   -4.1900   -4.7530    0.0000 O   0  0
   -3.4750   -5.1660    0.0000 C   0  0  1  0  0  0
   -3.4750   -5.9910    0.0000 C   0  0  2  0  0  0
   -5.6190   -3.9280    0.0000 C   0  0  2  0  0  0
   -6.3330   -3.5160    0.0000 C   0  0  1  0  0  0
   -6.3330   -2.6910    0.0000 C   0  0  2  0  0  0
   -5.6190   -2.2780    0.0000 C   0  0  1  0  0  0
   -4.9040   -2.6910    0.0000 O   0  0
   -4.9040   -3.5160    0.0000 C   0  0  2  0  0  0
   -4.1900   -1.4530    0.0000 C   0  0  1  0  0  0
   -4.9040   -1.0410    0.0000 C   0  0  1  0  0  0
   -4.9040   -0.2160    0.0000 C   0  0  2  0  0  0
   -4.1900    0.1970    0.0000 O   0  0
   -3.4750   -0.2160    0.0000 C   0  0  2  0  0  0
   -3.4750   -1.0410    0.0000 C   0  0  2  0  0  0
   -8.5870   -3.5440    0.0000 O   0  0
   -9.0240   -2.8450    0.0000 C   0  0
   -8.6360   -2.1160    0.0000 C   0  0  1  0  0  0
   -7.8120   -2.0880    0.0000 C   0  0  2  0  0  0
   -7.3750   -2.7870    0.0000 C   0  0
   -7.7620   -3.5160    0.0000 C   0  0  1  0  0  0
   -4.1900   -7.2280    0.0000 O   0  0
   -5.6190   -4.7530    0.0000 O   0  0
   -7.0480   -3.9280    0.0000 O   0  0
   -5.6190   -1.4530    0.0000 O   0  0
   -2.7610    0.1970    0.0000 O   0  0
   -5.6190    0.1970    0.0000 C   0  0
   -5.6190    1.0220    0.0000 O   0  0
   -4.1900   -2.2780    0.0000 O   0  0
   -2.7610   -1.4530    0.0000 O   0  0
   -1.3320   -7.2280    0.0000 C   0  0
   -1.3320   -8.8780    0.0000 O   0  0
   -2.7610   -9.7030    0.0000 O   0  0
   -4.1900   -8.8780    0.0000 O   0  0
   -0.6170   -7.6410    0.0000 O   0  0
   -2.7610   -4.7530    0.0000 C   0  0
   -2.7610   -6.4030    0.0000 O   0  0
   -4.1900   -3.9280    0.0000 C   0  0
   -7.0480   -2.2780    0.0000 O   0  0
   -5.6190   -6.4030    0.0000 N   0  0
   -2.0460   -5.1660    0.0000 O   0  0
   -5.6190   -7.2280    0.0000 C   0  0
   -4.9040   -7.6410    0.0000 C   0  0
   -6.3330   -7.6410    0.0000 O   0  0
   -7.7040   -4.3380    0.0000 C   0  0
   -6.9630   -4.7000    0.0000 O   0  0
   -8.3880   -4.8000    0.0000 O   0  0
   -9.8480   -2.8740    0.0000 C   0  0  1  0  0  0
  -10.2360   -3.6020    0.0000 C   0  0  1  0  0  0
   -9.7980   -4.3020    0.0000 C   0  0
  -10.1860   -5.0300    0.0000 O   0  0
  -11.0600   -3.6310    0.0000 O   0  0
   -9.0740   -1.4170    0.0000 N   0  0
   -7.4250   -1.3590    0.0000 O   0  0
  -10.2850   -2.1740    0.0000 O   0  0
   -9.8980   -1.4450    0.0000 C   0  0
  -10.6400   -1.8070    0.0000 C   0  0
  -10.3350   -0.7460    0.0000 O   0  0
   -2.0460   -0.2160    0.0000 C   0  0
   -1.3320    0.1970    0.0000 C   0  0  1  0  0  0
   -0.6170   -0.2160    0.0000 N   0  0
    0.0970    0.1970    0.0000 C   0  0
    0.8120   -0.2160    0.0000 C   0  0
    1.5260    0.1970    0.0000 C   0  0
    2.2400   -0.2160    0.0000 C   0  0
    2.9550    0.1970    0.0000 C   0  0
    3.6700   -0.2160    0.0000 C   0  0
    4.3840    0.1970    0.0000 C   0  0
    5.0980   -0.2160    0.0000 C   0  0
    5.8130    0.1970    0.0000 C   0  0
    6.5270   -0.2160    0.0000 C   0  0
    7.2420    0.1970    0.0000 C   0  0
    7.9560   -0.2160    0.0000 C   0  0
    8.6710    0.1970    0.0000 C   0  0
    9.3850   -0.2160    0.0000 C   0  0
   10.1000    0.1970    0.0000 C   0  0
   10.8140   -0.2160    0.0000 C   0  0
   11.5290    0.1970    0.0000 C   0  0
   12.2430   -0.2160    0.0000 C   0  0
   12.9580    0.1970    0.0000 C   0  0
   13.6720   -0.2160    0.0000 C   0  0
   -1.3320    1.0220    0.0000 C   0  0  2  0  0  0
   -0.6170    1.4340    0.0000 C   0  0
   -0.6170    2.2590    0.0000 C   0  0
    0.0970    2.6720    0.0000 C   0  0
    0.0970    3.4970    0.0000 C   0  0
    0.8120    3.9090    0.0000 C   0  0
    0.8120    4.7340    0.0000 C   0  0
    1.5260    5.1470    0.0000 C   0  0
    1.5260    5.9720    0.0000 C   0  0
    2.2400    6.3840    0.0000 C   0  0
    2.2400    7.2090    0.0000 C   0  0
    2.9550    7.6220    0.0000 C   0  0
    2.9550    8.4470    0.0000 C   0  0
    3.6700    8.8590    0.0000 C   0  0
    3.6700    9.6840    0.0000 C   0  0
    4.3840   10.0970    0.0000 C   0  0
    4.3840   10.9220    0.0000 C   0  0
    5.0980   11.3340    0.0000 C   0  0
    0.0970    1.0220    0.0000 O   0  0
   -2.0460    1.4340    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 42  1  6
  2  3  1  0
  2 43  1  1
  3  4  1  0
  3 31  1  6
  4  5  1  0
  5  6  1  0
  5 40  1  6
  6 41  1  6
  7  8  1  0
  7 12  1  0
  7 31  1  6
  8  9  1  0
  8 49  1  1
  9 10  1  0
  9 32  1  6
 10 11  1  0
 11 12  1  0
 11 45  1  6
 12 46  1  6
 13 14  1  0
 13 18  1  0
 13 32  1  6
 14 15  1  0
 14 33  1  6
 15 16  1  0
 15 48  1  1
 16 17  1  0
 16 34  1  6
 17 18  1  0
 18 47  1  6
 19 20  1  0
 19 24  1  0
 19 38  1  1
 20 21  1  0
 20 34  1  6
 21 22  1  0
 21 36  1  1
 22 23  1  0
 23 24  1  0
 23 35  1  1
 24 39  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  0
 26 57  1  0
 27 28  1  0
 27 62  1  6
 28 29  1  0
 28 63  1  1
 29 30  1  0
 30 33  1  1
 30 54  1  6
 35 68  1  0
 36 37  1  0
 40 44  1  0
 45 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 54 55  1  0
 54 56  2  0
 57 58  1  0
 57 64  1  1
 58 59  1  0
 58 61  1  1
 59 60  1  0
 62 65  1  0
 65 66  1  0
 65 67  2  0
 69 68  1  6
 69 70  1  0
 69 91  1  0
 70 71  1  0
 71 72  1  0
 71109  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 91 92  1  0
 91110  1  1
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
M  END
> <Synonyms>
N-Glycoloylganglioside GM1

> <Source_Id>
HMDB00809

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Glycoloylganglioside GM1

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC
(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)\C=C\CCCCCCCCCCCCCCC

> <MMDid>
12278

> <Molecular_Formula>
C77H139N3O30

> <H_Count>
139

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
3

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1585.944347

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    9.9720   -6.0460    0.0000 C   0  0
    7.6210   -8.4380    0.0000 C   0  0
   10.0140   -7.4810    0.0000 C   0  0
    6.6640   -6.0750    0.0000 C   0  0
    9.0560   -8.4550    0.0000 C   0  0
    7.6210   -5.1300    0.0000 C   0  0
    6.6760   -7.5390    0.0000 C   0  0
    9.0560   -5.1170    0.0000 C   0  0
    7.4970   -7.6780    0.0000 N   0  0
    9.2100   -5.9360    0.0000 N   0  0
    7.4530   -5.9220    0.0000 N   0  0
    9.1950   -7.6630    0.0000 N   0  0
   10.3750   -5.2820    0.0000 C   0  0
   10.4010   -8.2680    0.0000 C   0  0
    6.8630   -8.8550    0.0000 C   0  0
    6.3060   -5.3760    0.0000 C   0  0
    8.3560   -8.8420    0.0000 C   0  0
   10.3880   -6.7750    0.0000 C   0  0
    8.3500   -4.7430    0.0000 C   0  0
    6.2900   -6.8400    0.0000 C   0  0
    9.8500   -8.8290    0.0000 C   0  0
    6.8860   -4.7850    0.0000 C   0  0
    9.8140   -4.7300    0.0000 C   0  0
    6.3020   -8.3040    0.0000 C   0  0
   11.1900   -5.1540    0.0000 C   0  0
   11.2160   -8.3990    0.0000 C   0  0
    5.4910   -5.2510    0.0000 C   0  0
    6.7510   -9.6720    0.0000 C   0  0
   12.3030   -4.2580    0.0000 C   0  0
   12.5510   -7.8900    0.0000 C   0  0
   12.8210   -4.9010    0.0000 O   0  0
   12.8450   -8.6610    0.0000 O   0  0
   11.4880   -4.3850    0.0000 C   0  0
   11.7360   -7.7590    0.0000 C   0  0
    5.1910   -4.4820    0.0000 C   0  0
    5.9870   -9.9830    0.0000 C   0  0
   12.6010   -3.4890    0.0000 O   0  0
   13.0720   -7.2500    0.0000 O   0  0
    6.7410   -3.9730    0.0000 C   0  0
    9.9950   -9.6410    0.0000 C   0  0
    5.4890   -8.4430    0.0000 C   0  0
    9.9390   -3.9150    0.0000 C   0  0
   13.4160   -3.3620    0.0000 C   0  0
   13.8860   -7.3810    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  1 18  2  0
  2  9  1  0
  2 15  1  0
  2 17  2  0
  3 12  1  0
  3 14  2  0
  3 18  1  0
  4 11  1  0
  4 16  1  0
  4 20  2  0
  5 12  1  0
  5 17  1  0
  5 21  2  0
  6 11  1  0
  6 19  2  0
  6 22  1  0
  7  9  2  0
  7 20  1  0
  7 24  1  0
  8 10  2  0
  8 19  1  0
  8 23  1  0
 13 23  2  0
 13 25  1  0
 14 21  1  0
 14 26  1  0
 15 24  2  0
 15 28  1  0
 16 22  2  0
 16 27  1  0
 21 40  1  0
 22 39  1  0
 23 42  1  0
 24 41  1  0
 25 33  1  0
 26 34  1  0
 27 35  2  0
 28 36  2  0
 29 31  2  0
 29 33  1  0
 29 37  1  0
 30 32  2  0
 30 34  1  0
 30 38  1  0
 37 43  1  0
 38 44  1  0
M  END
> <Synonyms>
Dimethylprotoporphyrin IX dimethyl ester

> <Source_Id>
HMDB00810

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dimethylprotoporphyrin IX dimethyl ester

> <Canonical_Smiles>
COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5C)C(=C4C)C=C)C(=C3C)C=C

> <MMDid>
12279

> <Molecular_Formula>
C36H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.289306

$$$$

  SciTegic01210910592D

 57 61  0  0  0  0            999 V2000
    9.2900   -7.8430    0.0000 C   0  0
    8.5540   -7.4400    0.0000 C   0  0
    9.9890   -7.4570    0.0000 C   0  0
    8.4300   -6.6800    0.0000 N   0  0
    7.7970   -7.8560    0.0000 C   0  0
    7.2360   -7.3050    0.0000 C   0  0
    7.6100   -6.5400    0.0000 C   0  0
    7.2230   -5.8410    0.0000 C   0  0
    7.5970   -5.0770    0.0000 C   0  0
    8.3860   -4.9230    0.0000 N   0  0
    7.2390   -4.3770    0.0000 C   0  0
    8.5550   -4.1310    0.0000 C   0  0
    7.8200   -3.7860    0.0000 C   0  0
    9.2830   -3.7440    0.0000 C   0  0
    9.9890   -4.1190    0.0000 C   0  0
   10.1430   -4.9370    0.0000 N   0  0
   10.9050   -5.0480    0.0000 C   0  0
   11.3080   -4.2830    0.0000 C   0  0
   10.7470   -3.7320    0.0000 C   0  0
   11.3210   -5.7760    0.0000 C   0  0
   10.9470   -6.4820    0.0000 C   0  0
   10.1290   -6.6650    0.0000 N   0  0
   10.7830   -7.8300    0.0000 C   0  0
   11.3340   -7.2690    0.0000 C   0  0
   12.1230   -4.1560    0.0000 C   0  0
    7.6740   -2.9740    0.0000 C   0  0
    6.4220   -7.4440    0.0000 C   0  0
   10.9280   -8.6420    0.0000 C   0  0
    8.3040   -2.4420    0.0000 C   0  0
    5.8950   -6.8100    0.0000 C   0  0
   10.2980   -9.1740    0.0000 C   0  0
    8.1580   -1.6300    0.0000 C   0  0
    7.3820   -1.3500    0.0000 O   0  0
    8.7890   -1.0980    0.0000 O   0  0
    5.0820   -6.9490    0.0000 C   0  0
    4.7960   -7.7230    0.0000 O   0  0
    4.5550   -6.3140    0.0000 O   0  0
   10.4430   -9.9860    0.0000 C   0  0
   11.2190  -10.2670    0.0000 O   0  0
    9.8120  -10.5180    0.0000 O   0  0
   10.8720   -2.9160    0.0000 C   0  0
    6.4240   -4.2520    0.0000 C   0  0
    7.6840   -8.6740    0.0000 C   0  0
   12.1490   -7.4000    0.0000 C   0  0
   11.6410   -2.6170    0.0000 C   0  0
    5.9080   -4.8960    0.0000 C   0  0
    6.2070   -5.6640    0.0000 O   0  0
    5.0920   -4.7710    0.0000 O   0  0
    8.3350   -9.1800    0.0000 C   0  0
    9.1000   -8.8690    0.0000 O   0  0
    8.2230   -9.9970    0.0000 O   0  0
   12.6700   -6.7600    0.0000 C   0  0
   12.3760   -5.9900    0.0000 O   0  0
   13.4840   -6.8920    0.0000 O   0  0
   11.7660   -1.8010    0.0000 C   0  0
   12.5350   -1.5020    0.0000 O   0  0
   11.1220   -1.2850    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3 22  1  0
  3 23  1  0
  4  7  1  0
  5  6  1  0
  5 43  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 11 42  1  0
 12 13  1  0
 12 14  1  0
 13 26  1  0
 14 15  2  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 17 20  2  0
 18 19  2  0
 18 25  1  0
 19 41  1  0
 20 21  1  0
 21 22  2  0
 21 24  1  0
 23 24  2  0
 23 28  1  0
 24 44  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 35  1  0
 31 38  1  0
 32 33  2  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 38 39  2  0
 38 40  1  0
 41 45  1  0
 42 46  1  0
 43 49  1  0
 44 52  1  0
 45 55  1  0
 46 47  2  0
 46 48  1  0
 49 50  2  0
 49 51  1  0
 52 53  2  0
 52 54  1  0
 55 56  2  0
 55 57  1  0
M  END
> <Synonyms>
Pseudouroporphyrin

> <Source_Id>
HMDB00815

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pseudouroporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
12280

> <Molecular_Formula>
C39H38N4O14

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.238456

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    0.9310   -2.0780    0.0000 N   0  0
    0.2170   -1.6660    0.0000 C   0  0
    0.2170   -0.8410    0.0000 N   0  0
    0.9310   -0.4280    0.0000 C   0  0
    1.6460   -0.8410    0.0000 C   0  0
    2.3600   -0.4280    0.0000 N   0  0
    3.0740   -0.8410    0.0000 C   0  0
    3.0740   -1.6660    0.0000 C   0  0
    2.3600   -2.0780    0.0000 N   0  0
    1.6460   -1.6660    0.0000 C   0  0
    0.9310    0.3960    0.0000 O   0  0
    3.7890   -0.4280    0.0000 C   0  0  1  0  0  0
    4.5040   -0.8410    0.0000 C   0  0  2  0  0  0
    5.2180   -0.4280    0.0000 C   0  0
    4.5040   -1.6660    0.0000 O   0  0
    3.7890    0.3960    0.0000 O   0  0
   -0.4980   -2.0780    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 12 13  1  0
 12 16  1  6
 13 14  1  6
 13 15  1  0
M  END
> <Synonyms>
Orinapterin

> <Source_Id>
HMDB00817

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Orinapterin

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)c1cnc2NC(=NC(=O)c2n1)N

> <MMDid>
12281

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
    7.4280    1.0940    0.0000 O   0  0
    6.9600    0.1630    0.0000 O   0  0
    6.5400   -2.3160    0.0000 O   0  0
    9.8690    0.6880    0.0000 O   0  0
    7.7750   -2.8180    0.0000 O   0  0
    5.4830   -0.3220    0.0000 O   0  0
    8.3090   -1.5790    0.0000 O   0  0
    7.7460    3.3880    0.0000 O   0  0
    6.4650    1.9680    0.0000 O   0  0
    7.7190   -0.5880    0.0000 O   0  0
    9.2550   -0.6930    0.0000 O   0  0
    4.2000   -1.5390    0.0000 O   0  0
    5.1850    3.0070    0.0000 O   0  0
    6.8510   -4.8470    0.0000 O   0  0
    8.4020   -4.9490    0.0000 O   0  0
   10.5130    3.4510    0.0000 O   0  0
    5.4980   -3.1230    0.0000 O   0  0
   10.0770   -4.2920    0.0000 O   0  0
    4.8600   -4.9680    0.0000 O   0  0
    9.3330    2.3640    0.0000 N   0  0
    7.8200    0.3680    0.0000 C   0  0  2  0  0  0
    8.6850    1.7740    0.0000 C   0  0  1  0  0  0
    7.8600    1.7970    0.0000 C   0  0  2  0  0  0
    9.0770    1.0480    0.0000 C   0  0  2  0  0  0
    6.8720   -0.7000    0.0000 C   0  0  1  0  0  0
    8.6450    0.3460    0.0000 C   0  0
    6.0890   -0.9610    0.0000 C   0  0  2  0  0  0
    7.4890   -1.2480    0.0000 C   0  0  2  0  0  0
    7.4240    2.5740    0.0000 C   0  0  1  0  0  0
    5.9230   -1.7690    0.0000 C   0  0  1  0  0  0
    7.3230   -2.0560    0.0000 C   0  0  1  0  0  0
    6.5950    2.7820    0.0000 C   0  0  1  0  0  0
    8.4620   -0.3010    0.0000 C   0  0
    5.0450   -1.6750    0.0000 C   0  0
    7.7640   -3.6890    0.0000 C   0  0  1  0  0  0
    5.9550    3.3020    0.0000 C   0  0
   10.1580    2.6660    0.0000 C   0  0
    6.9290   -3.9860    0.0000 C   0  0  1  0  0  0
    8.5550   -4.0900    0.0000 C   0  0  1  0  0  0
    6.0540   -3.7920    0.0000 C   0  0  2  0  0  0
    9.3760   -3.7920    0.0000 C   0  0
   10.8250    2.1120    0.0000 C   0  0
    5.3040   -4.2280    0.0000 C   0  0
  1 21  1  0
  1 23  1  0
 21  2  1  1
 25  2  1  6
  3 30  1  0
  3 31  1  0
 24  4  1  1
 31  5  1  6
 35  5  1  6
 27  6  1  6
 28  7  1  1
 29  8  1  1
 32  9  1  6
 10 33  1  0
 11 33  2  0
 12 34  1  0
 13 36  1  0
 38 14  1  6
 39 15  1  1
 16 37  2  0
 40 17  1  6
 18 41  1  0
 19 43  2  0
 22 20  1  6
 20 37  1  0
 21 26  1  0
 21 33  1  6
 22 23  1  0
 22 24  1  0
 23 29  1  1
 24 26  1  0
 25 27  1  0
 25 28  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 34  1  6
 32 36  1  0
 35 38  1  0
 35 39  1  0
 37 42  1  0
 38 40  1  0
 39 41  1  0
 40 43  1  0
M  END
> <Synonyms>
3'-Sialyllactose

> <Source_Id>
HMDB00825

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3'-Sialyllactose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
12282

> <Molecular_Formula>
C23H39NO19

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.211634

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    2.7810   -2.8600    0.0000 C   0  0
    3.4950   -2.4480    0.0000 C   0  0
    4.2100   -2.8600    0.0000 C   0  0
    4.9240   -2.4480    0.0000 C   0  0
    5.6390   -2.8600    0.0000 C   0  0
    6.3530   -2.4480    0.0000 C   0  0
    7.0680   -2.8600    0.0000 C   0  0
    7.7820   -2.4480    0.0000 C   0  0
    8.4970   -2.8600    0.0000 C   0  0
    9.2110   -2.4480    0.0000 C   0  0
    9.9260   -2.8600    0.0000 C   0  0
   10.6400   -2.4480    0.0000 C   0  0
   11.3550   -2.8600    0.0000 C   0  0
   12.0690   -2.4480    0.0000 C   0  0
   12.7840   -2.8600    0.0000 C   0  0
    2.0660   -2.4480    0.0000 O   0  0
    2.7810   -3.6850    0.0000 O   0  0
  1  2  1  0
  1 16  2  0
  1 17  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Synonyms>
Pentadecanoic acid
pentadecanoate
LMFA01010015

> <Source_Id>
HMDB00826
CPD-8462
LMFA01010015

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pentadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O

> <MMDid>
12283

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
    3.9190    2.0750    0.0000 C   0  0
    3.9190    1.2500    0.0000 C   0  0
    3.2040    0.8380    0.0000 C   0  0
    4.6330    2.4880    0.0000 O   0  0
    2.4900    1.2500    0.0000 O   0  0
    4.6330    0.8380    0.0000 N   0  0
    5.3480    1.2500    0.0000 C   0  0
    6.0620    0.8380    0.0000 C   0  0
    6.7760    1.2500    0.0000 C   0  0
    7.4910    0.8380    0.0000 C   0  0
    8.2050    1.2500    0.0000 C   0  0
    8.9200    0.8380    0.0000 C   0  0
    9.6340    1.2500    0.0000 C   0  0
   10.3490    0.8380    0.0000 C   0  0
   11.0630    1.2500    0.0000 C   0  0
   11.7780    0.8380    0.0000 C   0  0
   12.4920    1.2500    0.0000 C   0  0
   13.2070    0.8380    0.0000 C   0  0
   13.9210    1.2500    0.0000 C   0  0
   14.6360    0.8380    0.0000 C   0  0
   15.3500    1.2500    0.0000 C   0  0
   16.0650    0.8380    0.0000 C   0  0
   16.7790    1.2500    0.0000 C   0  0
   17.4940    0.8380    0.0000 C   0  0
    5.3480    2.0750    0.0000 O   0  0
    3.2040    2.4880    0.0000 C   0  0
    2.4900    2.0750    0.0000 C   0  0
    1.7750    2.4880    0.0000 C   0  0
    1.0610    2.0750    0.0000 C   0  0
    0.3460    2.4880    0.0000 C   0  0
   -0.3680    2.0750    0.0000 C   0  0
   -1.0830    2.4880    0.0000 C   0  0
   -1.7970    2.0750    0.0000 C   0  0
   -2.5120    2.4880    0.0000 C   0  0
   -3.2260    2.0750    0.0000 C   0  0
   -3.9410    2.4880    0.0000 C   0  0
   -4.6550    2.0750    0.0000 C   0  0
   -5.3700    2.4880    0.0000 C   0  0
   -6.0840    2.0750    0.0000 C   0  0
   -6.7980    2.4880    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 26  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  7 25  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
N-Stearoylsphingosine

> <Source_Id>
HMDB00829

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Stearoylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
12284

> <Molecular_Formula>
C36H71NO3

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.543394

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    1.3700    1.7120    0.0000 C   0  0
    0.8400    1.0800    0.0000 C   0  0  1  0  0  0
    0.3090    1.7120    0.0000 O   0  0
    1.5540    0.6680    0.0000 O   0  0
    1.5540   -0.1580    0.0000 C   0  0  1  0  0  0
    2.2690   -0.5700    0.0000 C   0  0  2  0  0  0
    2.2690   -1.3950    0.0000 O   0  0
    2.9830   -0.1580    0.0000 C   0  0  2  0  0  0
    3.6980   -0.5700    0.0000 O   0  0
    2.9830    0.6680    0.0000 C   0  0
    3.6980    1.0800    0.0000 O   0  0
    0.8400   -0.5700    0.0000 C   0  0  2  0  0  0
    0.8400   -1.3950    0.0000 N   0  0
    0.1250   -0.1580    0.0000 C   0  0  1  0  0  0
   -0.5890   -0.5700    0.0000 O   0  0
    0.1250    0.6680    0.0000 C   0  0
    2.1820    1.5690    0.0000 O   0  0
    1.0880    2.4870    0.0000 O   0  0
  2  1  1  1
  1 17  2  0
  1 18  1  0
  2  3  1  6
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  1
  5 12  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
M  END
> <Synonyms>
Neuraminic acid

> <Source_Id>
HMDB00830

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Neuraminic acid

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
12285

> <Molecular_Formula>
C9H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.095419

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.9860  -16.4290    0.0000 C   0  0
   18.9860  -17.2540    0.0000 C   0  0
   18.2720  -17.6670    0.0000 C   0  0
   18.2720  -18.4920    0.0000 C   0  0
   17.5580  -18.9040    0.0000 C   0  0
   17.5580  -17.2540    0.0000 O   0  0
   16.8430  -18.4920    0.0000 O   0  0
   18.9860  -18.9040    0.0000 N   0  0
   19.7010  -18.4920    0.0000 C   0  0
   19.7010  -17.6670    0.0000 O   0  0
   20.4150  -18.9040    0.0000 C   0  0
   19.7010  -16.0170    0.0000 C   0  0
   19.7010  -15.1920    0.0000 C   0  0
   20.4150  -14.7790    0.0000 C   0  0
   20.4150  -13.9540    0.0000 C   0  0
   21.1300  -13.5420    0.0000 C   0  0
   21.1300  -12.7170    0.0000 C   0  0
   21.8440  -12.3040    0.0000 C   0  0
   21.8440  -11.4790    0.0000 C   0  0
   22.5590  -11.0670    0.0000 C   0  0
   22.5590  -10.2420    0.0000 C   0  0
   23.2730   -9.8290    0.0000 C   0  0
   23.2730   -9.0040    0.0000 C   0  0
   23.9880   -8.5920    0.0000 C   0  0
   21.1300  -18.4920    0.0000 C   0  0
   21.8440  -18.9040    0.0000 C   0  0
   22.5590  -18.4920    0.0000 C   0  0
   23.2730  -18.9040    0.0000 C   0  0
   23.9880  -18.4920    0.0000 C   0  0
   24.7020  -18.9040    0.0000 C   0  0
   25.4170  -18.4920    0.0000 C   0  0
   26.1310  -18.9040    0.0000 C   0  0
   26.8460  -18.4920    0.0000 C   0  0
   27.5600  -18.9040    0.0000 C   0  0
   28.2740  -18.4920    0.0000 C   0  0
   28.9890  -18.9040    0.0000 C   0  0
   29.7040  -18.4920    0.0000 C   0  0
   30.4180  -18.9040    0.0000 C   0  0
   31.1320  -18.4920    0.0000 C   0  0
   31.8470  -18.9040    0.0000 C   0  0
   32.5610  -18.4920    0.0000 C   0  0
   33.2760  -18.9040    0.0000 C   0  0
   33.9900  -18.4920    0.0000 C   0  0
   34.7050  -18.9040    0.0000 C   0  0
   35.4190  -18.4920    0.0000 C   0  0
   36.1340  -18.9040    0.0000 C   0  0
  1  2  2  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  4  8  1  0
  5  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 25  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
N-Lignoceroylsphingosine

> <Source_Id>
HMDB00831

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Lignoceroylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
12286

> <Molecular_Formula>
C42H83NO3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.637294

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    3.0520   -2.5020    0.0000 O   0  0
    2.3370   -1.2640    0.0000 O   0  0
    5.1950   -0.4390    0.0000 O   0  0
    4.4810   -1.6770    0.0000 N   0  0
    8.0530   -1.2640    0.0000 C   0  0
    7.3390   -1.6770    0.0000 C   0  0
    8.7680   -1.6770    0.0000 C   0  0
    6.6240   -1.2640    0.0000 C   0  0
    9.4820   -1.2640    0.0000 C   0  0
    3.7660   -1.2640    0.0000 C   0  0
    5.9100   -1.6770    0.0000 C   0  0
   10.1970   -1.6770    0.0000 C   0  0
    3.0520   -1.6770    0.0000 C   0  0
    5.1950   -1.2640    0.0000 C   0  0
  1 13  1  0
  2 13  2  0
  3 14  2  0
  4 10  1  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
M  END
> <Synonyms>
Capryloylglycine

> <Source_Id>
HMDB00832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Capryloylglycine

> <Canonical_Smiles>
CCCCCCCC(=O)NCC(=O)O

> <MMDid>
12287

> <Molecular_Formula>
C10H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.136494

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
    1.2480    1.2000    0.0000 C   0  0
    0.7170    0.5680    0.0000 C   0  0  1  0  0  0
    0.1870    1.2000    0.0000 O   0  0
    1.4320    0.1560    0.0000 O   0  0
    1.4320   -0.6690    0.0000 C   0  0  1  0  0  0
    2.1460   -1.0820    0.0000 C   0  0  2  0  0  0
    2.1460   -1.9070    0.0000 O   0  0
    2.8610   -0.6690    0.0000 C   0  0  2  0  0  0
    3.5750   -1.0820    0.0000 O   0  0
    2.8610    0.1560    0.0000 C   0  0
    3.5750    0.5680    0.0000 O   0  0
    0.7170   -1.0820    0.0000 C   0  0  2  0  0  0
    0.7170   -1.9070    0.0000 N   0  0
    0.0030   -0.6690    0.0000 C   0  0  1  0  0  0
   -0.7120   -1.0820    0.0000 O   0  0
    0.0030    0.1560    0.0000 C   0  0
    2.0600    1.0570    0.0000 O   0  0
    0.9660    1.9760    0.0000 O   0  0
    0.0030   -2.3190    0.0000 C   0  0
   -0.7120   -1.9070    0.0000 O   0  0
    0.0030   -3.1440    0.0000 C   0  0
   -0.7120   -3.5570    0.0000 O   0  0
  2  1  1  1
  1 17  2  0
  1 18  1  0
  2  3  1  6
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  1
  5 12  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 13  1  6
 12 14  1  0
 13 19  1  0
 14 15  1  1
 14 16  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
N-Glycolylneuraminic acid

> <Source_Id>
HMDB00833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Glycolylneuraminic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(=O)O

> <MMDid>
12288

> <Molecular_Formula>
C11H19NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.100899

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    3.3190   -0.8500    0.0000 N   0  0
    5.0170   -0.8350    0.0000 N   0  0
    3.2740    0.9060    0.0000 N   0  0
    5.0310    0.8920    0.0000 N   0  0
    3.4430   -1.6100    0.0000 C   0  0
    4.8780   -1.6270    0.0000 C   0  0
    2.4980   -0.7110    0.0000 C   0  0
    5.8350   -0.6520    0.0000 C   0  0
    4.1780   -2.0140    0.0000 C   0  0
    2.6850   -2.0270    0.0000 C   0  0
    5.6710   -2.0010    0.0000 C   0  0
    2.1240   -1.4750    0.0000 C   0  0
    6.2230   -1.4400    0.0000 C   0  0
    2.1110   -0.0120    0.0000 C   0  0
    6.2100    0.0540    0.0000 C   0  0
    2.4850    0.7530    0.0000 C   0  0
    5.7940    0.7820    0.0000 C   0  0
    3.4430    1.6980    0.0000 C   0  0
    4.8780    1.7110    0.0000 C   0  0
    4.1720    2.0850    0.0000 C   0  0
    2.1280    1.4520    0.0000 C   0  0
    6.1970    1.5470    0.0000 C   0  0
    2.7080    2.0430    0.0000 C   0  0
    5.6360    2.0980    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  2  6  1  0
  2  8  1  0
  3 16  2  0
  3 18  1  0
  4 17  1  0
  4 19  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
  6 11  2  0
  7 12  1  0
  7 14  2  0
  8 13  2  0
  8 15  1  0
 10 12  2  0
 11 13  1  0
 14 16  1  0
 15 17  2  0
 16 21  1  0
 17 22  1  0
 18 20  2  0
 18 23  1  0
 19 20  1  0
 19 24  1  0
 21 23  2  0
 22 24  2  0
M  END
> <Synonyms>
Pentaporphyrin I

> <Source_Id>
HMDB00839

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pentaporphyrin I

> <Canonical_Smiles>
C1=Cc2cc3ccc(cc4C=Cc(cc5ccc(cc1n2)n5)[nH]4)[nH]3

> <MMDid>
12289

> <Molecular_Formula>
C20H14N4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.121846

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
    4.0410   -2.0910    0.0000 C   0  0
    4.0410   -1.2660    0.0000 C   0  0  2  0  0  0
    3.3270   -0.8540    0.0000 N   0  0
    4.7560   -0.8540    0.0000 C   0  0  1  0  0  0
    4.7560   -0.0290    0.0000 O   0  0
    5.4700   -1.2660    0.0000 C   0  0  1  0  0  0
    5.4700   -2.0910    0.0000 O   0  0
    6.1850   -0.8540    0.0000 C   0  0  2  0  0  0
    6.1850   -0.0290    0.0000 O   0  0
    6.8990   -1.2660    0.0000 C   0  0
    4.7560   -2.5040    0.0000 O   0  0
    2.6120   -1.2660    0.0000 C   0  0
    1.8980   -0.8540    0.0000 O   0  0
    2.6120   -2.0910    0.0000 C   0  0
    8.3280   -1.2660    0.0000 S   0  0
    7.9160   -1.9810    0.0000 O   0  0
    8.7410   -0.5520    0.0000 O   0  0
    7.6140   -0.8540    0.0000 O   0  0
    9.0430   -1.6790    0.0000 O   0  0
  1  2  1  0
  1 11  2  0
  2  3  1  6
  2  4  1  0
  3 12  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 18  1  0
 12 13  2  0
 12 14  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 15 19  1  0
M  END
> <Synonyms>
N-Acetylgalactosamine 6-sulfate

> <Source_Id>
HMDB00841

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylgalactosamine 6-sulfate

> <Canonical_Smiles>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O

> <MMDid>
12290

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   -0.3190   -0.0870    0.0000 C   0  0
    0.3950   -0.4990    0.0000 C   0  0  2  0  0  0
    1.1100   -0.0870    0.0000 N   0  0
    0.3950   -1.3240    0.0000 C   0  0  1  0  0  0
    1.1100   -1.7370    0.0000 O   0  0
   -0.3190   -1.7370    0.0000 C   0  0  2  0  0  0
   -1.0340   -1.3240    0.0000 C   0  0  2  0  0  0
   -1.0340   -0.4990    0.0000 O   0  0
   -1.7480   -1.7370    0.0000 C   0  0
   -0.3190    0.7380    0.0000 O   0  0
    1.1100    0.7380    0.0000 C   0  0
    0.3950    1.1510    0.0000 O   0  0
    1.8240    1.1510    0.0000 C   0  0
    0.3950   -2.9740    0.0000 S   0  0
   -0.0170   -3.6890    0.0000 O   0  0
    1.1100   -3.3870    0.0000 O   0  0
   -0.3190   -2.5620    0.0000 O   0  0
    0.8080   -2.2600    0.0000 O   0  0
   -2.4630   -2.9740    0.0000 S   0  0
   -2.8750   -2.2600    0.0000 O   0  0
   -2.0500   -3.6890    0.0000 O   0  0
   -1.7480   -2.5620    0.0000 O   0  0
   -3.1770   -3.3870    0.0000 O   0  0
  1  2  1  0
  1  8  1  0
  1 10  1  0
  2  3  1  6
  2  4  1  0
  3 11  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  6 17  1  1
  7  8  1  0
  7  9  1  1
  9 22  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 14 18  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 19 23  1  0
M  END
> <Synonyms>
N-Acetylgalactosamine 4,6-disulfate

> <Source_Id>
HMDB00843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylgalactosamine 4,6-disulfate

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O

> <MMDid>
12291

> <Molecular_Formula>
C8H15NO12S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.003571

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    1.2430   -1.7860    0.0000 N   0  0
    0.5280   -1.3730    0.0000 C   0  0
    0.5280   -0.5480    0.0000 N   0  0
    1.2430   -0.1360    0.0000 C   0  0
    1.9570   -0.5480    0.0000 C   0  0
    2.6720   -0.1360    0.0000 N   0  0
    3.3860   -0.5480    0.0000 C   0  0
    3.3860   -1.3730    0.0000 C   0  0
    2.6720   -1.7860    0.0000 N   0  0
    1.9570   -1.3730    0.0000 C   0  0
    1.2430    0.6890    0.0000 O   0  0
    4.1010   -0.1360    0.0000 C   0  0
    4.1010    0.6890    0.0000 C   0  0
    3.3860    1.1020    0.0000 C   0  0
    3.3860    1.9270    0.0000 O   0  0
    4.8150    1.1020    0.0000 O   0  0
    4.8150   -0.5480    0.0000 O   0  0
   -0.1860   -1.7860    0.0000 N   0  0
  1  2  2  0
  1 10  1  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
M  END
> <Synonyms>
Neopterin
Neopterin

> <Source_Id>
HMDB00845
DB02385

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Neopterin

> <Canonical_Smiles>
NC1=Nc2ncc(nc2C(=O)N1)C(O)C(O)CO

> <MMDid>
12292

> <Molecular_Formula>
C9H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.081105

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
    5.8310    0.1660    0.0000 N   0  3
    6.5460   -0.2460    0.0000 C   0  0
    6.2440    0.8810    0.0000 C   0  0
    5.1170    0.5790    0.0000 C   0  0
    5.4190   -0.5480    0.0000 C   0  0
    6.5460   -1.0710    0.0000 C   0  0
    5.8310   -1.4840    0.0000 C   0  0
    5.1170   -1.0710    0.0000 C   0  0
    4.4020   -1.4840    0.0000 O   0  5
    7.2600   -1.4840    0.0000 O   0  0
    7.9750   -1.0710    0.0000 C   0  0
    8.6890   -1.4840    0.0000 C   0  0
    9.4040   -1.0710    0.0000 C   0  0
   10.1180   -1.4840    0.0000 C   0  0
   10.8330   -1.0710    0.0000 C   0  0
   11.5470   -1.4840    0.0000 C   0  0
   12.2620   -1.0710    0.0000 C   0  0
   12.9760   -1.4840    0.0000 C   0  0
   13.6910   -1.0710    0.0000 C   0  0
   14.4050   -1.4840    0.0000 C   0  0
   15.1200   -1.0710    0.0000 C   0  0
   15.8340   -1.4840    0.0000 C   0  0
   16.5480   -1.0710    0.0000 C   0  0
   17.2630   -1.4840    0.0000 C   0  0
   17.9770   -1.0710    0.0000 C   0  0
   18.6920   -1.4840    0.0000 C   0  0
   19.4060   -1.0710    0.0000 C   0  0
   20.1210   -1.4840    0.0000 C   0  0
    7.9750   -0.2460    0.0000 O   0  0
    5.1170   -0.2460    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  8 30  2  0
 10 11  1  0
 11 12  1  0
 11 29  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2   1   1   9  -1
M  END
> <Synonyms>
Stearoylcarnitine
stearoylcarnitine
stearoylcarnitine

> <Source_Id>
HMDB00848
M_stcrn_c
M_stcrn_m

> <Source>
HMDB
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Stearoylcarnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12293

> <Molecular_Formula>
C25H49NO4

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.366159

$$$$

  SciTegic01210910592D

 30 30  0  0  1  0            999 V2000
    7.0620   -0.6140    0.0000 O   0  0
    4.9180    0.6230    0.0000 O   0  0
    2.0600    0.6230    0.0000 O   0  0
    3.4890   -4.3270    0.0000 O   0  0
    2.7750    1.8610    0.0000 O   0  0
    2.0600   -4.3270    0.0000 O   0  0
    9.9190   -0.6140    0.0000 O   0  5
   10.6340   -1.8520    0.0000 O   0  0
    5.6320   -1.4390    0.0000 N   0  3
    4.2040    1.0360    0.0000 N   0  0
    9.2050   -2.6770    0.0000 N   0  0
    2.0600   -2.6770    0.0000 N   0  0
    7.0620   -1.4390    0.0000 C   0  0  1  0  0  0
    6.3470   -1.8520    0.0000 C   0  0
    4.2040   -1.4390    0.0000 C   0  0
    4.2040   -0.6140    0.0000 C   0  0
    7.7760   -1.8520    0.0000 C   0  0
    3.4890   -1.8520    0.0000 C   0  0
    4.9180   -1.8520    0.0000 C   0  0
    3.4890   -0.2020    0.0000 C   0  0
    8.4900   -1.4390    0.0000 C   0  0
    3.4890   -2.6770    0.0000 C   0  0
    4.9180   -0.2020    0.0000 C   0  0
    5.6320   -0.6140    0.0000 C   0  0
    3.4890    0.6230    0.0000 C   0  0  1  0  0  0
    9.2050   -1.8520    0.0000 C   0  0  1  0  0  0
    2.7750   -3.0890    0.0000 C   0  0  1  0  0  0
    2.7750    1.0360    0.0000 C   0  0
    2.7750   -3.9140    0.0000 C   0  0
    9.9190   -1.4390    0.0000 C   0  0
 13  1  1  6
  2 23  1  0
  3 28  1  0
  4 29  1  0
  5 28  2  0
  6 29  2  0
  7 30  1  0
  8 30  2  0
  9 14  1  0
  9 19  2  0
  9 24  1  0
 25 10  1  1
 26 11  1  1
 27 12  1  1
 13 14  1  0
 13 17  1  0
 15 16  2  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 16 23  1  0
 17 21  1  0
 18 22  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 24  2  0
 25 28  1  0
 26 30  1  0
 27 29  1  0
M  CHG  2   7  -1   9   1
M  END
> <Synonyms>
Pyridinoline

> <Source_Id>
HMDB00851

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pyridinoline

> <Canonical_Smiles>
N[C@@H](CCc1c[n+](C[C@H](O)CC[C@H](N)C(=O)[O-])cc(O)c1C[C@H](N)C(=O)O)C(=O)O

> <MMDid>
12294

> <Molecular_Formula>
C18H28N4O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.190716

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    5.6620   -2.0890    0.0000 O   0  0
    4.2330   -2.0890    0.0000 O   0  0
    7.0910    0.3860    0.0000 O   0  0
    7.8050   -0.8520    0.0000 O   0  0
    4.2330   -0.4390    0.0000 N   0  0
    3.5180   -0.8520    0.0000 N   0  0
    5.6620   -0.4390    0.0000 C   0  0
    4.9480   -0.8520    0.0000 C   0  0
    6.3760   -0.8520    0.0000 C   0  0
    4.9480   -1.6770    0.0000 C   0  0
    7.0910   -0.4390    0.0000 C   0  0
    2.8040   -0.4390    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 11  1  0
  4 11  2  0
  5  6  1  0
  5  8  1  0
  6 12  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Synonyms>
Formiminoglutamic acid

> <Source_Id>
HMDB00854

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Formiminoglutamic acid

> <Canonical_Smiles>
OC(=O)CCC(NN=C)C(=O)O

> <MMDid>
12295

> <Molecular_Formula>
C6H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.064058

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    4.8320   -0.0730    0.0000 C   0  0
    4.8320   -0.8980    0.0000 C   0  0
    4.1180   -1.3100    0.0000 C   0  0
    3.4030   -0.8980    0.0000 C   0  0
    2.6890   -1.3100    0.0000 C   0  0
    5.5470    0.3400    0.0000 O   0  0
    4.1180    0.3400    0.0000 O   0  0
    1.9740   -0.8980    0.0000 N   0  0
    1.2600   -1.3100    0.0000 C   0  0
    0.5450   -0.8980    0.0000 O   0  0
    1.2600   -2.1350    0.0000 N   0  0
    5.5470   -1.3100    0.0000 N   0  0
    6.2610   -0.8980    0.0000 C   0  0
    6.2610   -0.0730    0.0000 O   0  0
    6.9760   -1.3100    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
N-a-Acetylcitrulline
N-acetyl-L-citrulline
N-Acetyl-L-Citrulline

> <Source_Id>
HMDB00856
CPD-7224
DB02368

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
N-a-Acetylcitrulline

> <Canonical_Smiles>
CC(=O)NC(CCCNC(=O)N)C(=O)O

> <MMDid>
12296

> <Molecular_Formula>
C8H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.106257

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    2.9680   -1.4130    0.0000 C   0  0
    2.2540   -1.0000    0.0000 C   0  0
    1.5400   -1.4130    0.0000 C   0  0
    0.8250   -1.0000    0.0000 C   0  0
    0.1100   -1.4130    0.0000 C   0  0
    2.9680   -2.2380    0.0000 O   0  0
    3.6830   -1.0000    0.0000 O   0  0
   -0.6040   -1.0000    0.0000 O   0  0
    0.1100   -2.2380    0.0000 O   0  0
    4.3970   -1.4130    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
M  END
> <Synonyms>
Monomethyl glutaric acid

> <Source_Id>
HMDB00858

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monomethyl glutaric acid

> <Canonical_Smiles>
COC(=O)CCCC(=O)O

> <MMDid>
12297

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    3.7950   -2.4590    0.0000 O   0  0
    4.5100   -3.6960    0.0000 O   0  0
    6.6530   -1.6340    0.0000 O   0  0
    5.9380   -2.8710    0.0000 N   0  0
    5.2240   -2.4590    0.0000 C   0  0
    3.0810   -2.8710    0.0000 C   0  0
    4.5100   -2.8710    0.0000 C   0  0
    6.6530   -2.4590    0.0000 C   0  0
    7.3670   -2.8710    0.0000 C   0  0
    8.0820   -2.4590    0.0000 C   0  0
    7.3670   -3.6960    0.0000 C   0  0
    8.7960   -2.8710    0.0000 C   0  0
    8.0820   -4.1090    0.0000 C   0  0
    8.7960   -3.6960    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  2  7  2  0
  3  8  2  0
  4  5  1  0
  4  8  1  0
  5  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Synonyms>
Methylhippuric acid

> <Source_Id>
HMDB00859

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methylhippuric acid

> <Canonical_Smiles>
COC(=O)CNC(=O)c1ccccc1

> <MMDid>
12298

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   -0.3570   -2.4200    0.0000 C   0  0
    1.0720   -2.4200    0.0000 N   0  0
    0.3570   -2.0070    0.0000 C   0  0
   -1.0720   -2.0070    0.0000 O   0  0
   -0.3570   -3.2450    0.0000 O   0  0
    1.7860   -2.0070    0.0000 C   0  0
    1.7860   -1.1820    0.0000 O   0  0
    2.5010   -2.4200    0.0000 C   0  0
    3.2150   -2.0070    0.0000 C   0  0
    3.9300   -2.4200    0.0000 C   0  0
    4.6440   -2.0070    0.0000 C   0  0
    5.3580   -2.4200    0.0000 C   0  0
    5.3580   -3.2450    0.0000 C   0  0
    4.6440   -3.6580    0.0000 C   0  0
    3.9300   -3.2450    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Synonyms>
Phenylpropionylglycine

> <Source_Id>
HMDB00860

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phenylpropionylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)CCc1ccccc1

> <MMDid>
12299

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9030   -1.5230    0.0000 C   0  0  2  0  0  0
    2.1830   -2.2990    0.0000 C   0  0
    2.9950   -2.4440    0.0000 C   0  0
    2.4350   -0.8920    0.0000 C   0  0
    3.2470   -1.0380    0.0000 C   0  0  1  0  0  0
    3.7790   -0.4070    0.0000 C   0  0
    4.5910   -0.5520    0.0000 C   0  0
    4.8710   -1.3280    0.0000 C   0  0  1  0  0  0
    5.6830   -1.4730    0.0000 C   0  0  2  0  0  0
    6.3350   -0.9670    0.0000 C   0  0
    7.0180   -1.4300    0.0000 C   0  0
    6.7880   -2.2220    0.0000 C   0  0  2  0  0  0
    7.2940   -2.8740    0.0000 C   0  0  1  0  0  0
    8.1120   -2.7610    0.0000 C   0  0
    8.6180   -3.4120    0.0000 C   0  0
    9.4350   -3.2990    0.0000 C   0  0
    6.9840   -3.6380    0.0000 C   0  0
    5.9640   -2.2490    0.0000 C   0  0  2  0  0  0
    6.3240   -2.9910    0.0000 C   0  0
    5.4320   -2.8800    0.0000 C   0  0
    4.6200   -2.7340    0.0000 C   0  0
    4.3390   -1.9590    0.0000 C   0  0  2  0  0  0
    3.5270   -1.8130    0.0000 C   0  0  1  0  0  0
    3.8080   -2.5890    0.0000 C   0  0
    9.7460   -2.5350    0.0000 O   0  0
    9.9420   -3.9500    0.0000 O   0  0
    5.1230    0.0790    0.0000 O   0  0
    3.4980    0.3690    0.0000 O   0  0
    1.0910   -1.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 28  1  0
  8  7  1  1
  7 27  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Muricholic acid

> <Source_Id>
HMDB00865

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Muricholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12300

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    8.9840   -7.0750    0.0000 C   0  0
    8.9840   -7.9000    0.0000 C   0  0  2  0  0  0
    9.6990   -6.6620    0.0000 O   0  0
    8.2700   -8.3120    0.0000 C   0  0
    7.5550   -7.9000    0.0000 C   0  0
    9.6990   -8.3120    0.0000 N   0  0
    8.2700   -6.6620    0.0000 O   0  0
    6.1260   -7.0750    0.0000 C   0  0
    7.5550   -7.0750    0.0000 C   0  0
    6.8410   -8.3120    0.0000 C   0  0
    6.8410   -6.6620    0.0000 C   0  0
    6.1260   -7.9000    0.0000 C   0  0
    5.4120   -6.6620    0.0000 O   0  0
   10.4130   -7.9000    0.0000 C   0  0
   10.4130   -7.0750    0.0000 O   0  0
   11.1280   -8.3120    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  4  1  0
  2  6  1  1
  4  5  1  0
  5  9  2  0
  5 10  1  0
  6 14  1  0
  8 11  2  0
  8 12  1  0
  8 13  1  0
  9 11  1  0
 10 12  2  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
N-Acetyl-L-tyrosine

> <Source_Id>
HMDB00866

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-L-tyrosine

> <Canonical_Smiles>
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
12301

> <Molecular_Formula>
C11H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.084459

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    6.3990    0.0920    0.0000 O   0  0
    5.6850   -1.9710    0.0000 O   0  0
    7.1140   -1.9710    0.0000 O   0  0
    4.2560   -1.1460    0.0000 O   0  0
    7.8280    0.0920    0.0000 O   0  5
    8.5430   -1.1460    0.0000 O   0  0
    6.3990   -0.7330    0.0000 C   0  0  2  0  0  0
    5.6850   -1.1460    0.0000 C   0  0  1  0  0  0
    7.1140   -1.1460    0.0000 C   0  0  2  0  0  0
    4.9700   -0.7330    0.0000 C   0  0
    7.8280   -0.7330    0.0000 C   0  0
  7  1  1  1
  8  2  1  6
  9  3  1  6
  4 10  1  0
  5 11  1  0
  6 11  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
Ribonic acid

> <Source_Id>
HMDB00867

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ribonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
12302

> <Molecular_Formula>
C5H9O6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
165.039366

$$$$

  SciTegic01210910592D

 68 72  0  0  0  0            999 V2000
    8.2330    3.1690    0.0000 O   0  0
    6.8780   -4.9340    0.0000 O   0  0
    3.0410   -3.5620    0.0000 O   0  0
    3.0960    0.7990    0.0000 O   0  0
   11.4880   -1.3220    0.0000 O   0  0
    9.6450    2.9530    0.0000 O   0  0
    5.4630   -4.7390    0.0000 O   0  0
    2.8000   -2.1530    0.0000 O   0  0
   10.6300   -4.4460    0.0000 O   0  0
    3.9800    3.9660    0.0000 O   0  0
    4.2110   -0.0950    0.0000 O   0  0
   10.3800   -0.4200    0.0000 O   0  0
   11.5380    3.0790    0.0000 O   0  0
    9.2230   -4.6970    0.0000 O   0  0
    5.3860    4.2190    0.0000 O   0  0
   11.7580    1.6670    0.0000 O   0  0
    6.4350   -1.1100    0.0000 N   0  0
    8.1470    0.6320    0.0000 N   0  0
    8.1330   -1.0960    0.0000 N   0  0
    6.3900    0.6460    0.0000 N   0  0
    5.8010   -2.2870    0.0000 C   0  0
    5.2400   -1.7360    0.0000 C   0  0
    6.5580   -1.8700    0.0000 C   0  0
    5.6140   -0.9710    0.0000 C   0  0
    5.6880   -3.1040    0.0000 C   0  0
    4.4260   -1.8750    0.0000 C   0  0
    8.7870   -2.2610    0.0000 C   0  0
    7.9930   -1.8870    0.0000 C   0  0
    7.2940   -2.2740    0.0000 C   0  0
    5.8240    1.7830    0.0000 C   0  0
    5.2430    1.1920    0.0000 C   0  0
    5.6010    0.4930    0.0000 C   0  0
    9.3380   -1.7000    0.0000 C   0  0
    5.2270   -0.2720    0.0000 C   0  0
    8.9510   -0.9130    0.0000 C   0  0
    6.5590    1.4380    0.0000 C   0  0
    8.9090    0.5220    0.0000 C   0  0
    9.3120    1.2860    0.0000 C   0  0
    7.9930    1.4510    0.0000 C   0  0
    8.9320   -3.0730    0.0000 C   0  0
    8.7510    1.8380    0.0000 C   0  0
    6.3400   -3.6100    0.0000 C   0  0
    5.6780    2.5950    0.0000 C   0  0
    4.1400   -2.6490    0.0000 C   0  0
    9.3250   -0.2070    0.0000 C   0  0
    7.2870    1.8250    0.0000 C   0  0
   10.1280    1.4130    0.0000 C   0  0
    4.4280    1.3170    0.0000 C   0  0
   10.1530   -1.8310    0.0000 C   0  0
    9.7080   -3.3530    0.0000 C   0  0
    4.9020    2.8750    0.0000 C   0  0
   10.4250    2.1830    0.0000 C   0  0
    8.8760    2.6530    0.0000 C   0  0
    6.2270   -4.4280    0.0000 C   0  0
    3.3270   -2.7880    0.0000 C   0  0
    3.9120    0.6740    0.0000 C   0  0
   10.6740   -1.1910    0.0000 C   0  0
    9.8540   -4.1650    0.0000 C   0  0
    4.7560    3.6870    0.0000 C   0  0
   11.2400    2.3100    0.0000 C   0  0
    8.3580    3.9850    0.0000 C   0  0
    6.7660   -5.7510    0.0000 C   0  0
    2.2280   -3.7010    0.0000 C   0  0
    2.7970    1.5670    0.0000 C   0  0
   11.7820   -2.0930    0.0000 C   0  0
   10.7750   -5.2580    0.0000 C   0  0
    3.8340    4.7790    0.0000 C   0  0
   12.3530    3.2060    0.0000 C   0  0
  1 53  1  0
  1 61  1  0
  2 54  1  0
  2 62  1  0
  3 55  1  0
  3 63  1  0
  4 56  1  0
  4 64  1  0
  5 57  1  0
  5 65  1  0
  6 53  2  0
  7 54  2  0
  8 55  2  0
  9 58  1  0
  9 66  1  0
 10 59  1  0
 10 67  1  0
 11 56  2  0
 12 57  2  0
 13 60  1  0
 13 68  1  0
 14 58  2  0
 15 59  2  0
 16 60  2  0
 17 23  1  0
 17 24  1  0
 18 37  1  0
 18 39  1  0
 19 28  2  0
 19 35  1  0
 20 32  2  0
 20 36  1  0
 21 22  2  0
 21 23  1  0
 21 25  1  0
 22 24  1  0
 22 26  1  0
 23 29  2  0
 24 34  2  0
 25 42  1  0
 26 44  1  0
 27 28  1  0
 27 33  2  0
 27 40  1  0
 28 29  1  0
 30 31  2  0
 30 36  1  0
 30 43  1  0
 31 32  1  0
 31 48  1  0
 32 34  1  0
 33 35  1  0
 33 49  1  0
 35 45  2  0
 36 46  2  0
 37 38  2  0
 37 45  1  0
 38 41  1  0
 38 47  1  0
 39 41  2  0
 39 46  1  0
 40 50  1  0
 41 53  1  0
 42 54  1  0
 43 51  1  0
 44 55  1  0
 47 52  1  0
 48 56  1  0
 49 57  1  0
 50 58  1  0
 51 59  1  0
 52 60  1  0
M  END
> <Synonyms>
Uroporphyrin II

> <Source_Id>
HMDB00869

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uroporphyrin II

> <Canonical_Smiles>
COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C(=O)OC)c5CCC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)C(=C3CCC(=O)OC)CCC(=O)OC

> <MMDid>
12303

> <Molecular_Formula>
C48H54N4O16

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.353486

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    2.7840   -2.9000    0.0000 C   0  0
    3.4980   -2.4870    0.0000 C   0  0
    4.2130   -2.9000    0.0000 C   0  0
    4.9270   -2.4870    0.0000 C   0  0
    5.6420   -2.9000    0.0000 C   0  0
    6.3560   -2.4870    0.0000 C   0  0
    7.0710   -2.9000    0.0000 C   0  0
    7.7850   -2.4870    0.0000 C   0  0
    8.5000   -2.9000    0.0000 C   0  0
    9.2140   -2.4870    0.0000 C   0  0
    9.9290   -2.9000    0.0000 C   0  0
   10.6430   -2.4870    0.0000 C   0  0
   11.3580   -2.9000    0.0000 C   0  0
   12.0720   -2.4870    0.0000 C   0  0
    2.0700   -2.4870    0.0000 O   0  0
    2.7840   -3.7250    0.0000 O   0  0
   12.0720   -1.6620    0.0000 O   0  0
   12.7870   -2.9000    0.0000 O   0  0
  1  2  1  0
  1 15  2  0
  1 16  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Synonyms>
Tetradecanedioic acid
LMFA01170018

> <Source_Id>
HMDB00872
LMFA01170018

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tetradecanedioic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCC(=O)O

> <MMDid>
12304

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    0.5340    1.3220    0.0000 S   0  0
    0.1220    2.0370    0.0000 O   0  0
   -0.1800    0.9100    0.0000 O   0  0
    0.9470    0.6080    0.0000 O   0  0
    1.2490    1.7350    0.0000 C   0  0
    1.9630    1.3220    0.0000 C   0  0
    2.6780    1.7350    0.0000 N   0  0
    2.4050    4.7130    0.0000 C   0  0
    1.8530    5.3260    0.0000 C   0  0
    2.1080    6.1100    0.0000 C   0  0  1  0  0  0
    1.5560    6.7230    0.0000 O   0  0
    2.9150    6.2820    0.0000 C   0  0
    3.4670    5.6690    0.0000 C   0  0
    4.2740    5.8400    0.0000 C   0  0
    4.8260    5.2270    0.0000 C   0  0  2  0  0  0
    5.6330    5.3990    0.0000 O   0  0
    4.5710    4.4420    0.0000 C   0  0  1  0  0  0
    5.1230    3.8300    0.0000 C   0  0  2  0  0  0
    5.9480    3.8300    0.0000 C   0  0
    6.2030    3.0450    0.0000 C   0  0
    5.5360    2.5600    0.0000 C   0  0  2  0  0  0
    5.5360    1.7350    0.0000 C   0  0  1  0  0  0
    4.8210    1.3220    0.0000 C   0  0
    4.1070    1.7350    0.0000 C   0  0
    3.3920    1.3220    0.0000 C   0  0
    3.3920    0.4970    0.0000 O   0  0
    6.2500    1.3220    0.0000 C   0  0
    4.8680    3.0450    0.0000 C   0  0  2  0  0  0
    4.6970    2.2380    0.0000 C   0  0
    4.0610    2.8730    0.0000 C   0  0
    3.5090    3.4860    0.0000 C   0  0
    3.7640    4.2710    0.0000 C   0  0  2  0  0  0
    3.2120    4.8840    0.0000 C   0  0  1  0  0  0
    2.9570    4.1000    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7 25  1  0
  8  9  1  0
 33  8  1  1
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 15 16  1  6
 17 15  1  1
 17 18  1  0
 17 32  1  0
 18 19  1  6
 18 28  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 28  1  0
 22 23  1  0
 22 27  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 28 29  1  6
 28 30  1  1
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  6
M  END
> <Synonyms>
Tauroursodeoxycholic acid

> <Source_Id>
HMDB00874

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tauroursodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12305

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   -0.2670    1.9310    0.0000 C   0  0
   -0.2670    1.1060    0.0000 C   0  0
    0.4480    0.6930    0.0000 C   0  0
    0.4480   -0.1320    0.0000 C   0  0
   -0.2670   -0.5440    0.0000 C   0  0
   -0.9810   -0.1320    0.0000 N   0  0
   -0.9810    0.6930    0.0000 C   0  0
   -0.9810    2.3430    0.0000 O   0  0
    0.4480    2.3430    0.0000 O   0  0
   -1.6960   -0.5440    0.0000 C   0  0
  1  2  1  0
  1  8  2  0
  1  9  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  1  0
M  END
> <Synonyms>
Trigonelline

> <Source_Id>
HMDB00875

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trigonelline

> <Canonical_Smiles>
CN1CC(=CC=C1)C(=O)O

> <MMDid>
12306

> <Molecular_Formula>
C7H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.063329

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   -6.6340   -2.6590    0.0000 C   0  0  1  0  0  0
   -6.8880   -3.4430    0.0000 O   0  0
   -7.1860   -2.0460    0.0000 C   0  0
   -6.9310   -1.2610    0.0000 C   0  0
   -5.8260   -2.4870    0.0000 C   0  0
   -5.5720   -1.7030    0.0000 C   0  0
   -4.7650   -1.5310    0.0000 C   0  0
   -4.5100   -0.7460    0.0000 C   0  0
   -3.7030   -0.5750    0.0000 C   0  0
   -3.4480    0.2100    0.0000 C   0  0
   -3.8600    0.9240    0.0000 C   0  0
   -3.3080    1.5370    0.0000 C   0  0
   -2.5550    1.2020    0.0000 C   0  0  2  0  0  0
   -1.8400    1.6140    0.0000 C   0  0  1  0  0  0
   -1.1260    1.2020    0.0000 C   0  0
   -0.4110    1.6140    0.0000 C   0  0
    0.3030    1.2020    0.0000 C   0  0
    1.0180    1.6140    0.0000 C   0  0
    1.0180    2.4390    0.0000 C   0  0
    1.7320    1.2020    0.0000 C   0  0
   -1.8400    2.4390    0.0000 C   0  0
   -2.6410    0.3810    0.0000 C   0  0  2  0  0  0
   -1.8560    0.6360    0.0000 C   0  0
   -2.0890   -0.2320    0.0000 C   0  0
   -2.3440   -1.0160    0.0000 C   0  0
   -3.1510   -1.1880    0.0000 C   0  0
   -6.1240   -1.0900    0.0000 C   0  0
   -5.8690   -0.3050    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  5  1  0
  3  4  1  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 26  1  0
 10 11  1  0
 10 22  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 22  1  0
 14 15  1  0
 14 21  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 22 23  1  6
 22 24  1  1
 24 25  1  0
 25 26  1  0
 27 28  2  0
M  END
> <Synonyms>
Vitamin D3

> <Source_Id>
HMDB00876

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vitamin D3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
12307

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    1.2430   -1.7860    0.0000 N   0  0
    0.5280   -1.3730    0.0000 C   0  0
    0.5280   -0.5480    0.0000 N   0  0
    1.2430   -0.1360    0.0000 C   0  0
    1.9570   -0.5480    0.0000 C   0  0
    2.6720   -0.1360    0.0000 N   0  0
    3.3860   -0.5480    0.0000 C   0  0
    3.3860   -1.3730    0.0000 C   0  0
    2.6720   -1.7860    0.0000 N   0  0
    1.9570   -1.3730    0.0000 C   0  0
    1.2430    0.6890    0.0000 O   0  0
    4.1010   -0.1360    0.0000 C   0  0  2  0  0  0
    4.1010    0.6890    0.0000 C   0  0  1  0  0  0
    3.3860    1.1020    0.0000 C   0  0
    3.3860    1.9270    0.0000 O   0  0
    4.8150    1.1020    0.0000 O   0  0
    4.8150   -0.5480    0.0000 O   0  0
   -0.1860   -1.7860    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 16  1  1
 14 15  1  0
M  END
> <Synonyms>
Umanopterin

> <Source_Id>
HMDB00877

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Umanopterin

> <Canonical_Smiles>
NC1=NC(=O)c2nc(cnc2N1)[C@@H](O)[C@H](O)CO

> <MMDid>
12308

> <Molecular_Formula>
C9H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.081105

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   12.0520   -9.8100    0.0000 C   0  0
   12.2480   -8.3950    0.0000 C   0  0
   10.4180   -9.5850    0.0000 C   0  0
    8.6680   -7.1790    0.0000 C   0  0
   12.9720   -7.0080    0.0000 C   0  0
   10.4560   -7.4100    0.0000 C   0  0
   10.6130   -8.1690    0.0000 C   0  0
    9.7960   -8.0560    0.0000 C   0  0
   13.0010   -4.8250    0.0000 C   0  0
   12.1890   -4.9700    0.0000 C   0  0
    9.7620   -5.8480    0.0000 C   0  0
   10.4450   -5.3850    0.0000 C   0  0
   14.5960   -6.7170    0.0000 C   0  0
   12.1600   -7.1530    0.0000 C   0  0
   13.7840   -6.8630    0.0000 C   0  0
   11.3480   -7.2980    0.0000 C   0  0
   14.3450   -5.3110    0.0000 C   0  0
   11.7410   -9.0460    0.0000 C   0  0
   10.9240   -8.9330    0.0000 C   0  0  1  0  0  0
    9.4850   -7.2920    0.0000 C   0  0  2  0  0  0
   13.5320   -5.4560    0.0000 C   0  0
   14.8760   -5.9410    0.0000 C   0  0  1  0  0  0
   11.9080   -5.7460    0.0000 C   0  0
    9.9910   -6.6410    0.0000 C   0  0
   11.0960   -5.8920    0.0000 C   0  0
   12.4400   -6.3770    0.0000 C   0  0
   13.2520   -6.2320    0.0000 C   0  0  2  0  0  0
   10.8160   -6.6680    0.0000 C   0  0  1  0  0  0
   15.6890   -5.7960    0.0000 O   0  0
  1 18  1  0
  2 18  1  0
 19  3  1  1
 20  4  1  1
 27  5  1  1
 28  6  1  1
  7  8  2  0
  7 19  1  0
  8 20  1  0
  9 10  1  0
  9 21  2  0
 10 23  2  0
 11 12  1  0
 11 24  1  0
 12 25  1  0
 13 15  1  0
 13 22  1  0
 14 16  1  0
 14 26  1  0
 27 15  1  6
 28 16  1  6
 17 21  1  0
 17 22  1  0
 18 19  1  0
 20 24  1  0
 21 27  1  0
 22 29  1  1
 23 25  1  0
 23 26  1  0
 24 28  1  0
 25 28  1  0
 26 27  1  0
M  END
> <Synonyms>
Ergosterol

> <Source_Id>
HMDB00878

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ergosterol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
12309

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    4.4600   -0.9020    0.0000 O   0  0
    2.8950   -2.3540    0.0000 O   0  0
    2.3400   -0.6470    0.0000 O   0  0
    3.0780    0.8210    0.0000 O   0  0
    3.5340   -3.1940    0.0000 O   0  0
    6.1440   -4.3560    0.0000 O   0  0
    4.6900   -2.3540    0.0000 N   0  0
    4.8390   -3.7750    0.0000 N   0  0
    3.3800   -1.6860    0.0000 C   0  0  2  0  0  0
    3.1250   -0.9020    0.0000 C   0  0  1  0  0  0
    4.2050   -1.6860    0.0000 C   0  0  1  0  0  0
    3.7920   -0.4170    0.0000 C   0  0  1  0  0  0
    3.7920    0.4080    0.0000 C   0  0
    5.5100   -2.2680    0.0000 C   0  0
    4.3540   -3.1070    0.0000 C   0  0
    5.9950   -2.9350    0.0000 C   0  0
    5.6590   -3.6890    0.0000 C   0  0
    6.8150   -2.8490    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  9  2  1  6
 10  3  1  6
  4 13  1  0
  5 15  2  0
  6 17  2  0
 11  7  1  1
  7 14  1  0
  7 15  1  0
  8 15  1  0
  8 17  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  1
 14 16  2  0
 16 17  1  0
 16 18  1  0
M  END
> <Synonyms>
Ribothymidine

> <Source_Id>
HMDB00884

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ribothymidine

> <Canonical_Smiles>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O

> <MMDid>
12310

> <Molecular_Formula>
C10H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.085188

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  1
    1.0020    0.0000    0.0000 Cl  0  5
   -1.6850  -10.1570    0.0000 O   0  0
   -3.1010   -9.9620    0.0000 O   0  0
    0.6690  -10.3670    0.0000 O   0  0
    2.0750  -10.1150    0.0000 O   0  0
   -0.7130   -6.5280    0.0000 N   0  5
    0.9990   -4.7860    0.0000 N   0  5
    0.9850   -6.5140    0.0000 N   0  0
   -0.7580   -4.7720    0.0000 N   0  0
   -1.3470   -7.7050    0.0000 C   0  0
   -0.5890   -7.2890    0.0000 C   0  0
   -1.5340   -6.3890    0.0000 C   0  0
   -1.9080   -7.1540    0.0000 C   0  0
    1.7610   -4.8970    0.0000 C   0  0
   -1.4600   -8.5220    0.0000 C   0  0
    0.8460   -3.9680    0.0000 C   0  0
    1.6390   -7.6790    0.0000 C   0  0
    0.8460   -7.3060    0.0000 C   0  0
    0.1460   -7.6920    0.0000 C   0  0
    2.1650   -4.1320    0.0000 C   0  0
    2.1910   -7.1180    0.0000 C   0  0
    1.8030   -6.3310    0.0000 C   0  0
    1.6040   -3.5800    0.0000 C   0  0
   -1.9210   -5.6900    0.0000 C   0  0
    2.1780   -5.6250    0.0000 C   0  0
    1.7850   -8.4910    0.0000 C   0  0
   -2.7210   -7.2930    0.0000 C   0  0
   -1.5470   -4.9250    0.0000 C   0  0
    0.1400   -3.5930    0.0000 C   0  0
   -0.5890   -3.9800    0.0000 C   0  0
   -2.2240   -8.8340    0.0000 C   0  0
   -1.3240   -3.6350    0.0000 C   0  0
   -1.9040   -4.2260    0.0000 C   0  0
    2.9800   -4.0050    0.0000 C   0  0
    3.0050   -7.2490    0.0000 C   0  0
    1.1540   -9.0230    0.0000 C   0  0
    1.7280   -2.7650    0.0000 C   0  0
   -1.4700   -2.8230    0.0000 C   0  0
   -2.3360   -9.6510    0.0000 C   0  0
   -2.7200   -4.1010    0.0000 C   0  0
    1.2990   -9.8350    0.0000 C   0  0
    2.4970   -2.4660    0.0000 C   0  0
   -3.0190   -3.3320    0.0000 C   0  0
  3 40  1  0
  4 40  2  0
  5 42  1  0
  6 42  2  0
  7 12  1  0
  7 13  1  0
  8 15  1  0
  8 17  1  0
  9 19  1  0
  9 23  2  0
 10 29  1  0
 10 31  2  0
 11 12  2  0
 11 14  1  0
 11 16  1  0
 12 20  1  0
 13 14  2  0
 13 25  1  0
 14 28  1  0
 15 21  1  0
 15 26  2  0
 16 32  1  0
 17 24  1  0
 17 30  2  0
 18 19  1  0
 18 22  2  0
 18 27  1  0
 19 20  2  0
 21 24  2  0
 21 35  1  0
 22 23  1  0
 22 36  1  0
 23 26  1  0
 24 38  1  0
 25 29  2  0
 27 37  1  0
 29 34  1  0
 30 31  1  0
 31 33  1  0
 32 40  1  0
 33 34  2  0
 33 39  1  0
 34 41  1  0
 37 42  1  0
 38 43  2  0
 41 44  2  0
M  CHG  4   1   3   2  -1   7  -1   8  -1
M  END
> <Synonyms>
Hemin

> <Source_Id>
HMDB00887

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hemin

> <Canonical_Smiles>
[Cl-].[Fe+3].CC1=C(C=C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)C(=C5C)C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C

> <MMDid>
12311

> <Molecular_Formula>
C34H32ClFeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.15082351

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    3.2190   -1.8580    0.0000 C   0  0
    3.9340   -2.2700    0.0000 C   0  0
    4.6480   -1.8580    0.0000 C   0  0
    5.3630   -2.2700    0.0000 C   0  0
    6.0770   -1.8580    0.0000 C   0  0
    6.7920   -2.2700    0.0000 C   0  0
    7.5060   -1.8580    0.0000 C   0  0
    8.2200   -2.2700    0.0000 C   0  0
    8.9350   -1.8580    0.0000 C   0  0
    9.6490   -2.2700    0.0000 C   0  0
   10.3640   -1.8580    0.0000 C   0  0
    2.5050   -2.2700    0.0000 O   0  0
    3.2190   -1.0330    0.0000 O   0  0
   10.3640   -1.0330    0.0000 O   0  0
   11.0780   -2.2700    0.0000 O   0  0
  1  2  1  0
  1 12  2  0
  1 13  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 14  2  0
 11 15  1  0
M  END
> <Synonyms>
Undecanedioic acid
LMFA01170007

> <Source_Id>
HMDB00888
LMFA01170007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Undecanedioic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCC(=O)O

> <MMDid>
12312

> <Molecular_Formula>
C11H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.13616

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    1.5340    0.7800    0.0000 C   0  0
    0.8200    1.1920    0.0000 C   0  0
    2.2490    1.1920    0.0000 S   0  0
    2.6620    0.4780    0.0000 O   0  0
    2.9640    1.6040    0.0000 O   0  0
    1.8360    1.9060    0.0000 O   0  0
    0.1060    0.7800    0.0000 N   0  0
    0.6750   -3.5960    0.0000 C   0  0  2  0  0  0
    0.9300   -2.8110    0.0000 C   0  0
    0.3780   -2.1980    0.0000 C   0  0
   -0.1320   -3.7670    0.0000 C   0  0
   -0.6840   -3.1540    0.0000 C   0  0  1  0  0  0
   -1.4910   -3.3260    0.0000 C   0  0
   -2.0430   -2.7130    0.0000 C   0  0  1  0  0  0
   -1.7880   -1.9280    0.0000 C   0  0
   -2.3400   -1.3150    0.0000 C   0  0
   -3.1650   -1.3150    0.0000 C   0  0
   -3.4200   -0.5300    0.0000 C   0  0
   -2.7520   -0.0460    0.0000 C   0  0  2  0  0  0
   -2.7520    0.7800    0.0000 C   0  0  1  0  0  0
   -2.0380    1.1920    0.0000 C   0  0
   -1.3230    0.7800    0.0000 C   0  0
   -0.6090    1.1920    0.0000 C   0  0
   -3.4670    1.1920    0.0000 C   0  0
   -2.0850   -0.5300    0.0000 C   0  0  2  0  0  0
   -1.9130    0.2770    0.0000 C   0  0
   -1.2780   -0.3590    0.0000 C   0  0  2  0  0  0
   -0.7260   -0.9720    0.0000 C   0  0
   -0.9810   -1.7570    0.0000 C   0  0
   -0.4290   -2.3700    0.0000 C   0  0  1  0  0  0
   -0.1740   -1.5850    0.0000 C   0  0
   -0.6090    2.0170    0.0000 O   0  0
   -1.0230    0.4260    0.0000 O   0  0
   -2.8500   -2.8840    0.0000 O   0  0
    1.2270   -4.2090    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7 23  1  0
  8  9  1  0
  8 11  1  0
  8 35  1  1
  9 10  1  0
 30 10  1  1
 11 12  1  0
 12 13  1  1
 12 30  1  0
 13 14  1  0
 14 15  1  0
 14 34  1  6
 15 16  1  0
 15 29  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 25  1  0
 20 21  1  0
 20 24  1  6
 21 22  1  0
 22 23  1  0
 23 32  2  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 27 33  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  6
M  END
> <Synonyms>
Tauroursocholic acid

> <Source_Id>
HMDB00889

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tauroursocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
12313

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    5.7700   -4.0420    0.0000 O   0  0
    9.5300   -4.0000    0.0000 O   0  0
    4.3540   -3.8460    0.0000 O   0  0
    8.1240   -4.2520    0.0000 O   0  0
    3.1040    2.2640    0.0000 O   0  0
   12.0650    2.3640    0.0000 O   0  0
    3.3210    3.6770    0.0000 O   0  0
   12.2850    0.9520    0.0000 O   0  0
    6.7420   -0.4130    0.0000 N   0  0
    8.4400   -0.3980    0.0000 N   0  0
    6.6970    1.3430    0.0000 N   0  0
    8.4540    1.3290    0.0000 N   0  0
    6.1080   -1.5900    0.0000 C   0  0
    9.0940   -1.5640    0.0000 C   0  0
    6.8660   -1.1730    0.0000 C   0  0
    8.3000   -1.1900    0.0000 C   0  0
    5.5470   -1.0380    0.0000 C   0  0
    9.6460   -1.0030    0.0000 C   0  0
    5.9210   -0.2740    0.0000 C   0  0
    9.2580   -0.2160    0.0000 C   0  0
    7.6010   -1.5770    0.0000 C   0  0
    5.9950   -2.4070    0.0000 C   0  0
    9.2400   -2.3760    0.0000 C   0  0
    5.5500    1.8900    0.0000 C   0  0
    9.6200    1.9840    0.0000 C   0  0
    5.9080    1.1900    0.0000 C   0  0
    9.2160    1.2190    0.0000 C   0  0
    5.5340    0.4250    0.0000 C   0  0
    9.6320    0.4900    0.0000 C   0  0
    6.1310    2.4800    0.0000 C   0  0
    9.0580    2.5350    0.0000 C   0  0
    6.8660    2.1350    0.0000 C   0  0
    8.3000    2.1480    0.0000 C   0  0
    4.7350    2.0140    0.0000 C   0  0
   10.4350    2.1100    0.0000 C   0  0
    4.7340   -1.1780    0.0000 C   0  0
   10.4600   -1.1340    0.0000 C   0  0
    5.2310   -2.7180    0.0000 C   0  0
    8.6090   -2.9080    0.0000 C   0  0
    7.5940    2.5220    0.0000 C   0  0
    5.9850    3.2920    0.0000 C   0  0
    9.1840    3.3500    0.0000 C   0  0
    4.4360    2.7830    0.0000 C   0  0
   10.9520    1.4680    0.0000 C   0  0
    5.1180   -3.5350    0.0000 C   0  0
    8.7540   -3.7200    0.0000 C   0  0
    3.6200    2.9080    0.0000 C   0  0
   11.7670    1.5950    0.0000 C   0  0
  1 45  1  0
  2 46  1  0
  3 45  2  0
  4 46  2  0
  5 47  1  0
  6 48  1  0
  7 47  2  0
  8 48  2  0
  9 15  1  0
  9 19  1  0
 10 16  1  0
 10 20  1  0
 11 26  1  0
 11 32  2  0
 12 27  2  0
 12 33  1  0
 13 15  2  0
 13 17  1  0
 13 22  1  0
 14 16  1  0
 14 18  2  0
 14 23  1  0
 15 21  1  0
 16 21  2  0
 17 19  2  0
 17 36  1  0
 18 20  1  0
 18 37  1  0
 19 28  1  0
 20 29  2  0
 22 38  1  0
 23 39  1  0
 24 26  1  0
 24 30  2  0
 24 34  1  0
 25 27  1  0
 25 31  2  0
 25 35  1  0
 26 28  2  0
 27 29  1  0
 30 32  1  0
 30 41  1  0
 31 33  1  0
 31 42  1  0
 32 40  1  0
 33 40  2  0
 34 43  1  0
 35 44  1  0
 38 45  1  0
 39 46  1  0
 43 47  1  0
 44 48  1  0
M  END
> <Synonyms>
Uroporphyrin IV

> <Source_Id>
HMDB00890

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uroporphyrin IV

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC(=O)O)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O

> <MMDid>
12314

> <Molecular_Formula>
C36H38N4O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.268966

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.9730   -1.6470    0.0000 C   0  0
    1.6880   -1.2340    0.0000 O   0  0
    2.4020   -1.6470    0.0000 C   0  0
    2.4020   -2.4720    0.0000 O   0  0
    3.1160   -1.2340    0.0000 C   0  0
    3.8310   -1.6470    0.0000 N   0  0
    4.5450   -1.2340    0.0000 C   0  0
    4.5450   -0.4090    0.0000 O   0  0
    5.2600   -1.6470    0.0000 C   0  0
    5.9740   -1.2340    0.0000 C   0  0
    6.6890   -1.6470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
M  END
> <Synonyms>
Vinylacetylglycine

> <Source_Id>
HMDB00894

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vinylacetylglycine

> <Canonical_Smiles>
COC(=O)CNC(=O)CC=C

> <MMDid>
12315

> <Molecular_Formula>
C7H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.073894

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
   19.1000   -5.9340    0.0000 C   0  0
   18.5480   -6.5480    0.0000 C   0  0  2  0  0  0
   18.8030   -7.3320    0.0000 C   0  0
   19.6100   -7.5040    0.0000 C   0  0  2  0  0  0
   20.1620   -6.8910    0.0000 C   0  0  2  0  0  0
   19.9070   -6.1060    0.0000 C   0  0
   19.8650   -8.2880    0.0000 C   0  0
   20.6720   -8.4600    0.0000 C   0  0
   21.2240   -7.8470    0.0000 C   0  0  2  0  0  0
   20.9690   -7.0620    0.0000 C   0  0  2  0  0  0
   22.0310   -8.0180    0.0000 C   0  0  1  0  0  0
   22.5830   -7.4050    0.0000 C   0  0  2  0  0  0
   22.3280   -6.6210    0.0000 C   0  0  2  0  0  0
   21.5210   -6.4490    0.0000 C   0  0
   22.4430   -8.7330    0.0000 C   0  0
   23.2500   -8.5610    0.0000 C   0  0
   23.3360   -7.7410    0.0000 C   0  0  2  0  0  0
   17.7410   -6.3760    0.0000 O   0  0
   23.1960   -6.8530    0.0000 C   0  0
   24.0510   -7.3280    0.0000 C   0  0  2  0  0  0
   24.0510   -6.5030    0.0000 C   0  0
   24.7650   -7.7410    0.0000 C   0  0
   25.4800   -7.3280    0.0000 C   0  0
   26.1940   -7.7410    0.0000 C   0  0
   20.7140   -6.2780    0.0000 C   0  0
   26.9090   -7.3280    0.0000 N   0  0
   27.6230   -7.7410    0.0000 C   0  0
   22.8800   -6.0080    0.0000 O   0  0
   26.1940   -8.5660    0.0000 O   0  0
   28.3380   -7.3280    0.0000 C   0  0
   29.0520   -7.7410    0.0000 S   0  0
   28.6400   -8.4550    0.0000 O   0  0
   29.4650   -7.0260    0.0000 O   0  0
   29.7670   -8.1530    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 28  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 24 29  2  0
 26 27  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
M  END
> <Synonyms>
Taurodeoxycholic acid

> <Source_Id>
HMDB00896

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Taurodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12316

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   14.0050   -4.4160    0.0000 O   0  0
   14.0050   -3.5900    0.0000 C   0  0
   12.5060   -3.4330    0.0000 N   0  0
   13.2900   -3.1780    0.0000 C   0  0
   12.0210   -2.7660    0.0000 C   0  0
   12.2510   -4.2180    0.0000 C   0  0
   14.0050   -1.9400    0.0000 N   0  0
   13.2900   -2.3530    0.0000 C   0  0
   14.7190   -2.3530    0.0000 C   0  0
   12.5060   -2.0980    0.0000 N   0  0
   14.7190   -3.1780    0.0000 N   0  0
   15.4340   -1.9400    0.0000 N   0  0
  1  2  2  0
  2  4  1  0
  2 11  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  8  2  0
  5 10  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  END
> <Synonyms>
7-Methylguanine

> <Source_Id>
HMDB00897

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-Methylguanine

> <Canonical_Smiles>
Cn1cnc2NC(=NC(=O)c12)N

> <MMDid>
12317

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   27.6730  -10.0080    0.0000 C   0  0
   27.9540   -9.2320    0.0000 C   0  0
   27.4220   -8.6020    0.0000 C   0  0
   26.6100   -8.7470    0.0000 C   0  0  1  0  0  0
   26.3300   -9.5230    0.0000 C   0  0  2  0  0  0
   26.8610  -10.1540    0.0000 C   0  0
   26.0780   -8.1160    0.0000 C   0  0
   25.2660   -8.2620    0.0000 C   0  0
   24.9860   -9.0370    0.0000 C   0  0  2  0  0  0
   25.5170   -9.6680    0.0000 C   0  0  2  0  0  0
   24.1730   -9.1830    0.0000 C   0  0  1  0  0  0
   23.8930   -9.9590    0.0000 C   0  0  2  0  0  0
   24.4250  -10.5890    0.0000 C   0  0
   25.2370  -10.4440    0.0000 C   0  0
   23.5220   -8.6760    0.0000 C   0  0
   22.8390   -9.1390    0.0000 C   0  0
   23.0690   -9.9320    0.0000 C   0  0
   28.7660   -9.0870    0.0000 O   0  0
   23.5330  -10.7010    0.0000 C   0  0
   22.5620  -10.5830    0.0000 O   0  0
   26.0490  -10.2990    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  4  3  1  1
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  2  0
M  END
> <Synonyms>
Androstanedione
androstanedione
Androstanedione

> <Source_Id>
HMDB00899
M_andrstandn_r
DB01561

> <Source>
HMDB
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Androstanedione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
12318

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    0.6960   -0.9080    0.0000 C   0  0  1  0  0  0
    0.6960   -0.0830    0.0000 C   0  0  2  0  0  0
   -0.0880   -1.1630    0.0000 C   0  0
    1.4110   -1.3210    0.0000 C   0  0
    0.6100   -1.7290    0.0000 C   0  0
    1.4110    0.3290    0.0000 C   0  0
   -0.0880    0.1720    0.0000 C   0  0
   -0.5730   -0.4960    0.0000 C   0  0
   -0.3430   -1.9480    0.0000 C   0  0  1  0  0  0
    2.1250   -0.9080    0.0000 C   0  0
    1.4110    1.1540    0.0000 C   0  0
    2.1250   -0.0830    0.0000 C   0  0
   -1.1500   -2.1190    0.0000 C   0  0
    0.2090   -2.5610    0.0000 C   0  0
    2.1250    1.5670    0.0000 C   0  0
   -1.4050   -2.9040    0.0000 C   0  0
    2.1250    2.3920    0.0000 C   0  0
   -2.2120   -3.0750    0.0000 C   0  0  1  0  0  0
    1.4110    2.8040    0.0000 C   0  0
    2.8400    2.8040    0.0000 C   0  0
   -2.4670   -3.8600    0.0000 C   0  0
   -2.7640   -2.4620    0.0000 C   0  0
    1.4110    3.6290    0.0000 C   0  0
    0.6960    2.3920    0.0000 C   0  0
    2.8400    3.6290    0.0000 C   0  0  2  0  0  0
   -1.9150   -4.4730    0.0000 C   0  0
   -3.2740   -4.0320    0.0000 C   0  0
    2.1250    4.0420    0.0000 C   0  0
    3.5540    4.0420    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
  7  8  1  0
  9 13  1  0
  9 14  1  6
 10 12  1  0
 11 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  1  0
 21 27  1  0
 23 28  1  0
 25 28  1  0
 25 29  1  6
M  END
> <Synonyms>
Ergocalciferol

> <Source_Id>
HMDB00900

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ergocalciferol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
12319

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
    3.7330   -7.6260    0.0000 C   0  0
    6.5910   -5.9760    0.0000 C   0  0
    5.1620   -5.9760    0.0000 C   0  0
    4.4480   -7.2140    0.0000 C   0  0
    5.1620   -7.6260    0.0000 C   0  0
    5.8770   -6.3890    0.0000 C   0  0
    5.8770   -7.2140    0.0000 C   0  0
    8.7350   -8.8640    0.0000 C   0  0  1  0  0  0
    9.4490   -8.4510    0.0000 C   0  0  1  0  0  0
    8.0200   -8.4510    0.0000 C   0  0  2  0  0  0
    9.4490   -7.6260    0.0000 C   0  0  1  0  0  0
   10.1640   -7.2140    0.0000 C   0  0
    6.5910   -7.6260    0.0000 C   0  0
    8.0200   -7.6260    0.0000 C   0  0
    8.7350   -9.6890    0.0000 O   0  0
   10.1640   -8.8640    0.0000 O   0  0
    7.3060   -8.8640    0.0000 O   0  0
   10.1640   -6.3890    0.0000 O   0  0
   10.8780   -7.6260    0.0000 O   0  0
    6.5910   -8.4510    0.0000 O   0  0
    8.7350   -7.2140    0.0000 O   0  0
    7.3060   -7.2140    0.0000 O   0  0
  1  4  1  0
  2  6  1  0
  3  6  1  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  7 13  1  0
  8  9  1  0
  8 10  1  0
  8 15  1  6
  9 11  1  0
  9 16  1  1
 10 14  1  0
 10 17  1  1
 11 12  1  6
 11 21  1  0
 12 18  1  0
 12 19  2  0
 13 20  2  0
 13 22  1  0
 14 21  1  0
 14 22  1  0
M  END
> <Synonyms>
Valproic acid glucuronide

> <Source_Id>
HMDB00901

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Valproic acid glucuronide

> <Canonical_Smiles>
CCCC(C(C)C)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
12320

> <Molecular_Formula>
C14H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.14712

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    1.4370   -0.9070    0.0000 C   0  0  1  0  0  0
    1.7180   -1.6830    0.0000 C   0  0
    2.5300   -1.8280    0.0000 C   0  0
    1.9690   -0.2760    0.0000 C   0  0
    2.7810   -0.4210    0.0000 C   0  0  2  0  0  0
    3.3130    0.2100    0.0000 C   0  0
    4.1250    0.0640    0.0000 C   0  0
    4.4050   -0.7120    0.0000 C   0  0  1  0  0  0
    5.2180   -0.8570    0.0000 C   0  0  2  0  0  0
    5.8690   -0.3500    0.0000 C   0  0
    6.5520   -0.8140    0.0000 C   0  0
    6.3220   -1.6060    0.0000 C   0  0  2  0  0  0
    7.1340   -1.7510    0.0000 C   0  0
    7.6660   -1.1200    0.0000 C   0  0
    5.4980   -1.6330    0.0000 C   0  0  2  0  0  0
    5.8580   -2.3750    0.0000 C   0  0
    4.9660   -2.2640    0.0000 C   0  0
    4.1540   -2.1180    0.0000 C   0  0
    3.8740   -1.3420    0.0000 C   0  0  2  0  0  0
    3.0620   -1.1970    0.0000 C   0  0  1  0  0  0
    3.3420   -1.9730    0.0000 C   0  0
    0.6250   -0.7620    0.0000 O   0  0
    6.2630   -2.4290    0.0000 O   0  0
    8.4780   -1.2660    0.0000 O   0  0
    3.6220   -2.7490    0.0000 O   0  0
    7.4150   -2.5270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 22  1  6
  2  3  1  0
 20  3  1  1
  4  5  1  0
  5  6  1  6
  5 20  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 19  1  0
  9 10  1  6
  9 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 15  1  0
 12 23  1  1
 13 14  1  0
 13 26  2  0
 14 24  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 18 25  2  0
 19 20  1  0
 20 21  1  6
M  END
> <Synonyms>
Tetrahydrocortisone

> <Source_Id>
HMDB00903

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrocortisone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
12321

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    2.3150   -2.3820    0.0000 C   0  0
    1.5030   -2.2370    0.0000 C   0  0
    1.2230   -1.4610    0.0000 C   0  0  1  0  0  0
    0.4110   -1.3160    0.0000 O   0  0
    1.7550   -0.8300    0.0000 C   0  0
    2.5670   -0.9760    0.0000 C   0  0
    3.0990   -0.3450    0.0000 C   0  0
    3.9110   -0.4900    0.0000 C   0  0
    4.1910   -1.2660    0.0000 C   0  0  1  0  0  0
    5.0030   -1.4110    0.0000 C   0  0  2  0  0  0
    5.6550   -0.9050    0.0000 C   0  0
    6.3370   -1.3680    0.0000 C   0  0
    6.1080   -2.1600    0.0000 C   0  0  2  0  0  0
    6.6140   -2.8120    0.0000 C   0  0  1  0  0  0
    7.4320   -2.6990    0.0000 C   0  0
    7.9380   -3.3500    0.0000 C   0  0
    8.7550   -3.2380    0.0000 C   0  0
    6.3040   -3.5760    0.0000 C   0  0
    5.2840   -2.1870    0.0000 C   0  0  2  0  0  0
    5.6430   -2.9300    0.0000 C   0  0
    4.7520   -2.8180    0.0000 C   0  0
    3.9400   -2.6730    0.0000 C   0  0
    3.6590   -1.8970    0.0000 C   0  0  2  0  0  0
    2.8470   -1.7520    0.0000 C   0  0  1  0  0  0
    3.1280   -2.5280    0.0000 C   0  0
    9.0660   -2.4730    0.0000 O   0  0
    9.2620   -3.8890    0.0000 O   0  0
    0.1300   -0.5400    0.0000 S   0  0
    0.9060   -0.2600    0.0000 O   0  0
   -0.6450   -0.8200    0.0000 O   0  0
   -0.1500    0.2360    0.0000 O   0  0
  1  2  1  0
 24  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 23  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 19  1  0
 14 15  1  0
 14 18  1  1
 15 16  1  0
 16 17  1  0
 17 26  2  0
 17 27  1  0
 19 20  1  6
 19 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  6
 28 29  2  0
 28 30  2  0
 28 31  1  0
M  END
> <Synonyms>
Sulfolithocholic acid

> <Source_Id>
HMDB00907

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sulfolithocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12322

> <Molecular_Formula>
C24H40O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.254561

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   22.1290   -5.0170    0.0000 C   0  0
   21.5770   -5.6300    0.0000 C   0  0  1  0  0  0
   21.8320   -6.4150    0.0000 C   0  0
   22.6390   -6.5860    0.0000 C   0  0  1  0  0  0
   23.1910   -5.9730    0.0000 C   0  0  2  0  0  0
   22.9360   -5.1890    0.0000 C   0  0
   22.8940   -7.3710    0.0000 C   0  0
   23.7010   -7.5420    0.0000 C   0  0
   24.2530   -6.9290    0.0000 C   0  0  2  0  0  0
   23.9980   -6.1450    0.0000 C   0  0  2  0  0  0
   25.0600   -7.1010    0.0000 C   0  0  1  0  0  0
   25.6120   -6.4880    0.0000 C   0  0  2  0  0  0
   25.3570   -5.7030    0.0000 C   0  0
   24.5500   -5.5320    0.0000 C   0  0
   25.4720   -7.8150    0.0000 C   0  0
   26.2790   -7.6440    0.0000 C   0  0
   26.3650   -6.8230    0.0000 C   0  0  2  0  0  0
   20.7700   -5.4590    0.0000 O   0  0
   26.2250   -5.9360    0.0000 C   0  0
   27.0800   -6.4110    0.0000 C   0  0  1  0  0  0
   23.7430   -5.3600    0.0000 C   0  0
   27.7940   -6.8230    0.0000 C   0  0
   28.5090   -6.4110    0.0000 C   0  0
   29.2230   -6.8230    0.0000 C   0  0
   29.9380   -6.4110    0.0000 C   0  0
   29.9380   -5.5860    0.0000 C   0  0
   30.6520   -6.8230    0.0000 C   0  0
   27.0800   -5.5860    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 20 28  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Synonyms>
5alpha-Cholestanol
LMST01010077

> <Source_Id>
HMDB00908
LMST01010077

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Cholestanol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12323

> <Molecular_Formula>
C27H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.370515

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -0.3250    1.3500    0.0000 C   0  0  1  0  0  0
    0.3900    0.9380    0.0000 C   0  0
    0.3900    0.1120    0.0000 C   0  0
   -0.3250   -0.3000    0.0000 C   0  0  1  0  0  0
   -1.0390    0.1120    0.0000 C   0  0
   -1.0390    0.9380    0.0000 C   0  0
   -1.0390    2.5880    0.0000 C   0  0
   -0.3250    2.1750    0.0000 C   0  0
   -1.0390    3.4120    0.0000 O   0  0
   -1.7540    2.1750    0.0000 O   0  0
   -0.3250   -1.1250    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  6
  5  6  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
M  END
> <Synonyms>
trans-4-Hydroxycyclohexylacetic acid

> <Source_Id>
HMDB00909

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-4-Hydroxycyclohexylacetic acid

> <Canonical_Smiles>
O[C@@H]1CC[C@@H](CC(=O)O)CC1

> <MMDid>
12324

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    2.1340   -2.4850    0.0000 C   0  0
    2.8490   -2.0720    0.0000 C   0  0
    3.5630   -2.4850    0.0000 C   0  0
    4.2780   -2.0720    0.0000 C   0  0
    4.9920   -2.4850    0.0000 C   0  0
    5.7070   -2.0720    0.0000 C   0  0
    6.4210   -2.4850    0.0000 C   0  0
    7.1360   -2.0720    0.0000 C   0  0
    7.8500   -2.4850    0.0000 C   0  0
    8.5640   -2.0720    0.0000 C   0  0
    9.2790   -2.4850    0.0000 C   0  0
    9.9930   -2.0720    0.0000 C   0  0
   10.7080   -2.4850    0.0000 C   0  0
    1.4200   -2.0720    0.0000 O   0  0
    2.1340   -3.3100    0.0000 O   0  0
  1  2  1  0
  1 14  2  0
  1 15  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Synonyms>
Tridecanoic acid
LMFA01010013
N-Tridecanoic Acid

> <Source_Id>
HMDB00910
LMFA01010013
DB02448

> <Source>
HMDB
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Tridecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O

> <MMDid>
12325

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    0.9250    1.0010    0.0000 C   0  0
    1.6390    2.2390    0.0000 N   0  0
    1.6390    1.4140    0.0000 C   0  0  1  0  0  0
    2.3540    1.0010    0.0000 C   0  0
    3.0680    1.4140    0.0000 C   0  0
    3.0680    2.2390    0.0000 O   0  0
    3.7830    1.0010    0.0000 O   0  0
    0.1040    0.9150    0.0000 O   0  0
    0.9250    0.1760    0.0000 O   0  0
    0.0390    1.4320    0.0000 N   0  0
   -0.7820    1.3460    0.0000 C   0  0
   -1.1170    2.0990    0.0000 N   0  0
   -0.5040    2.6510    0.0000 C   0  0
   -0.5040    3.4760    0.0000 N   0  0
    0.2100    3.8890    0.0000 C   0  0
    0.9250    3.4760    0.0000 N   0  0
    0.9250    2.6510    0.0000 C   0  0
    0.2100    2.2390    0.0000 C   0  0
   -1.9240    2.2710    0.0000 C   0  0  1  0  0  0
   -2.5370    1.7190    0.0000 C   0  0  2  0  0  0
   -2.4510    0.8980    0.0000 O   0  0
   -3.2520    2.1310    0.0000 C   0  0  2  0  0  0
   -4.0050    1.7960    0.0000 O   0  0
   -3.0800    2.9380    0.0000 C   0  0  2  0  0  0
   -2.2600    3.0250    0.0000 O   0  0
   -3.6320    3.5520    0.0000 C   0  0
   -3.3770    4.3360    0.0000 O   0  0
  1  3  1  0
  1  8  2  0
  1  9  1  0
  2  3  1  0
  2 17  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 19 12  1  1
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  1  0
 19 25  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  1  0
M  END
> <Synonyms>
Succinyladenosine

> <Source_Id>
HMDB00912

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Succinyladenosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H](CC(=O)O)C(=O)O)ncnc23

> <MMDid>
12326

> <Molecular_Formula>
C14H17N5O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.107715

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -0.9530    3.9050    0.0000 C   0  0
   -0.9530    3.0800    0.0000 C   0  0
   -1.6670    2.6680    0.0000 O   0  0
   -0.2380    2.6680    0.0000 C   0  0
   -0.2380    4.3180    0.0000 O   0  0
   -1.6670    4.3180    0.0000 O   0  0
   -0.2380    1.8420    0.0000 C   0  0
    0.4760    1.4300    0.0000 C   0  0
    0.4760    0.6050    0.0000 C   0  0
   -0.2380    0.1920    0.0000 C   0  0
   -0.9530    0.6050    0.0000 C   0  0
   -0.9530    1.4300    0.0000 C   0  0
    1.1910    0.1920    0.0000 O   0  0
    1.1910   -0.6320    0.0000 C   0  0
   -0.2380   -0.6320    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  4  1  0
  4  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 13 14  1  0
M  END
> <Synonyms>
Vanillactic acid

> <Source_Id>
HMDB00913

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vanillactic acid

> <Canonical_Smiles>
COc1cc(CC(O)C(=O)O)ccc1O

> <MMDid>
12327

> <Molecular_Formula>
C10H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.068475

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    1.9460   -1.7290    0.0000 C   0  0  2  0  0  0
    2.2270   -2.5050    0.0000 C   0  0
    3.0390   -2.6500    0.0000 C   0  0
    2.4780   -1.0980    0.0000 C   0  0
    3.2900   -1.2440    0.0000 C   0  0  1  0  0  0
    3.8220   -0.6130    0.0000 C   0  0
    4.6340   -0.7580    0.0000 C   0  0  1  0  0  0
    4.9140   -1.5340    0.0000 C   0  0  1  0  0  0
    5.7270   -1.6790    0.0000 C   0  0  2  0  0  0
    6.3780   -1.1730    0.0000 C   0  0
    7.0610   -1.6360    0.0000 C   0  0
    6.8320   -2.4280    0.0000 C   0  0  2  0  0  0
    7.3380   -3.0800    0.0000 C   0  0  1  0  0  0
    8.1550   -2.9670    0.0000 C   0  0
    8.6610   -3.6180    0.0000 C   0  0
    9.4790   -3.5060    0.0000 C   0  0
    7.0270   -3.8440    0.0000 C   0  0
    6.0070   -2.4550    0.0000 C   0  0  2  0  0  0
    6.3670   -3.1980    0.0000 C   0  0
    5.4750   -3.0860    0.0000 C   0  0  2  0  0  0
    4.6630   -2.9410    0.0000 C   0  0
    4.3830   -2.1650    0.0000 C   0  0  2  0  0  0
    3.5710   -2.0200    0.0000 C   0  0  1  0  0  0
    3.8510   -2.7960    0.0000 C   0  0
    9.7900   -2.7410    0.0000 O   0  0
    9.9850   -4.1570    0.0000 O   0  0
    5.7550   -3.8620    0.0000 O   0  0
    5.1660   -0.1280    0.0000 O   0  0
    1.1340   -1.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 29  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 28  1  6
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
Ursocholic acid
LMST04010088

> <Source_Id>
HMDB00917
LMST04010088

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ursocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12328

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   -1.6940   -2.5820    0.0000 C   0  0  1  0  0  0
   -2.5010   -2.4110    0.0000 C   0  0  1  0  0  0
   -1.1420   -1.9690    0.0000 C   0  0  1  0  0  0
   -1.2820   -3.2970    0.0000 C   0  0
   -2.7560   -1.6260    0.0000 C   0  0  1  0  0  0
   -3.0530   -3.0240    0.0000 C   0  0
   -0.3880   -2.3050    0.0000 C   0  0
   -1.3970   -1.1850    0.0000 C   0  0
   -0.5290   -1.4170    0.0000 C   0  0
   -0.4750   -3.1250    0.0000 C   0  0
   -3.5630   -1.4550    0.0000 C   0  0  2  0  0  0
   -2.2040   -1.0130    0.0000 C   0  0
   -3.8600   -2.8520    0.0000 C   0  0
    0.3260   -1.8920    0.0000 C   0  0  1  0  0  0
   -4.1150   -2.0680    0.0000 C   0  0
   -3.8180   -0.6700    0.0000 C   0  0
   -3.0110   -0.8420    0.0000 C   0  0
    1.0400   -2.3050    0.0000 C   0  0
    0.3260   -1.0670    0.0000 C   0  0
   -4.9220   -1.8960    0.0000 C   0  0
   -4.6250   -0.4980    0.0000 C   0  0
    1.7550   -1.8920    0.0000 C   0  0
   -5.1770   -1.1120    0.0000 C   0  0
    2.4690   -2.3050    0.0000 C   0  0
   -5.9840   -0.9400    0.0000 O   0  0
    3.1840   -1.8920    0.0000 C   0  0
    3.1840   -1.0670    0.0000 C   0  0
    3.8980   -2.3050    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 10  1  0
  7 14  1  0
  8 12  1  0
 11 15  1  0
 11 16  1  6
 11 17  1  1
 13 15  1  0
 14 18  1  0
 14 19  1  6
 15 20  2  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
Cholestenone

> <Source_Id>
HMDB00921

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholestenone

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12329

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    1.5340    0.7800    0.0000 C   0  0
    0.8200    1.1920    0.0000 C   0  0
    2.2490    1.1920    0.0000 S   0  0
    2.6620    0.4780    0.0000 O   0  0
    2.9640    1.6040    0.0000 O   0  0
    1.8360    1.9060    0.0000 O   0  0
    0.1060    0.7800    0.0000 N   0  0
    0.6750   -3.5960    0.0000 C   0  0  2  0  0  0
    0.9300   -2.8110    0.0000 C   0  0
    0.3780   -2.1980    0.0000 C   0  0
   -0.1320   -3.7670    0.0000 C   0  0
   -0.6840   -3.1540    0.0000 C   0  0  2  0  0  0
   -1.4910   -3.3260    0.0000 C   0  0
   -2.0430   -2.7130    0.0000 C   0  0  2  0  0  0
   -1.7880   -1.9280    0.0000 C   0  0
   -2.3400   -1.3150    0.0000 C   0  0
   -3.1650   -1.3150    0.0000 C   0  0
   -3.4200   -0.5300    0.0000 C   0  0
   -2.7520   -0.0460    0.0000 C   0  0  2  0  0  0
   -2.7520    0.7800    0.0000 C   0  0  1  0  0  0
   -2.0380    1.1920    0.0000 C   0  0
   -1.3230    0.7800    0.0000 C   0  0
   -0.6090    1.1920    0.0000 C   0  0
   -3.4670    1.1920    0.0000 C   0  0
   -2.0850   -0.5300    0.0000 C   0  0  2  0  0  0
   -1.9130    0.2770    0.0000 C   0  0
   -1.2780   -0.3590    0.0000 C   0  0  2  0  0  0
   -0.7260   -0.9720    0.0000 C   0  0
   -0.9810   -1.7570    0.0000 C   0  0
   -0.4290   -2.3700    0.0000 C   0  0  1  0  0  0
   -0.1740   -1.5850    0.0000 C   0  0
   -0.6090    2.0170    0.0000 O   0  0
   -1.0230    0.4260    0.0000 O   0  0
   -2.8500   -2.8840    0.0000 O   0  0
    1.2270   -4.2090    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7 23  1  0
  8  9  1  0
  8 11  1  0
  8 35  1  1
  9 10  1  0
 30 10  1  1
 11 12  1  0
 12 13  1  6
 12 30  1  0
 13 14  1  0
 14 15  1  0
 14 34  1  1
 15 16  1  0
 15 29  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 25  1  0
 20 21  1  0
 20 24  1  6
 21 22  1  0
 22 23  1  0
 23 32  2  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 27 33  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  6
M  END
> <Synonyms>
Taurallocholic acid

> <Source_Id>
HMDB00922

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Taurallocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
12330

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    1.3800   -1.1880    0.0000 C   0  0
    2.8090   -1.1880    0.0000 N   0  0
    2.0950   -1.6000    0.0000 C   0  0
    0.6660   -1.6000    0.0000 O   0  0
    1.3800   -0.3630    0.0000 O   0  0
    3.5240   -1.6000    0.0000 C   0  0
    3.5240   -2.4250    0.0000 O   0  0
    4.2380   -1.1880    0.0000 C   0  0
    4.9520   -1.6000    0.0000 C   0  0
    5.6670   -1.1880    0.0000 C   0  0
    6.3810   -1.6000    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Valerylglycine

> <Source_Id>
HMDB00927

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Valerylglycine

> <Canonical_Smiles>
CCCCC(=O)NCC(=O)O

> <MMDid>
12331

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.9360    3.7760    0.0000 O   0  5
    2.3640    3.7760    0.0000 O   0  0
    2.3640    1.3010    0.0000 C   0  0
    3.0790    0.8880    0.0000 C   0  0
    1.6500    0.8880    0.0000 C   0  0
    2.3640    2.1260    0.0000 C   0  0
    3.0790    0.0630    0.0000 C   0  0
    1.6500    0.0630    0.0000 C   0  0
    2.3640   -0.3490    0.0000 C   0  0
    1.6500    2.5380    0.0000 C   0  0
    1.6500    3.3630    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  6 10  2  0
  7  9  2  0
  8  9  1  0
 10 11  1  0
M  CHG  1   1  -1
M  END
> <Synonyms>
trans-Cinnamic acid

> <Source_Id>
HMDB00930

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Cinnamic acid

> <Canonical_Smiles>
[O-]C(=O)\C=C\c1ccccc1

> <MMDid>
12332

> <Molecular_Formula>
C9H7O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
147.044056

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    1.4950    0.9860    0.0000 C   0  0
    0.7800    1.3980    0.0000 C   0  0
    2.2090    1.3980    0.0000 S   0  0
    2.6220    0.6840    0.0000 O   0  0
    2.9240    1.8110    0.0000 O   0  0
    1.7970    2.1130    0.0000 O   0  0
    0.0660    0.9860    0.0000 N   0  0
    0.6360   -3.3900    0.0000 C   0  0  2  0  0  0
    0.8900   -2.6050    0.0000 C   0  0
    0.3380   -1.9920    0.0000 C   0  0
   -0.1710   -3.5610    0.0000 C   0  0
   -0.7230   -2.9480    0.0000 C   0  0  1  0  0  0
   -1.5300   -3.1200    0.0000 C   0  0  1  0  0  0
   -2.0820   -2.5060    0.0000 C   0  0  1  0  0  0
   -1.8280   -1.7220    0.0000 C   0  0
   -2.3800   -1.1090    0.0000 C   0  0
   -3.2040   -1.1090    0.0000 C   0  0
   -3.4590   -0.3240    0.0000 C   0  0
   -2.7920    0.1610    0.0000 C   0  0  2  0  0  0
   -2.7920    0.9860    0.0000 C   0  0  1  0  0  0
   -2.0780    1.3980    0.0000 C   0  0
   -1.3630    0.9860    0.0000 C   0  0
   -0.6490    1.3980    0.0000 C   0  0
   -3.5060    1.3980    0.0000 C   0  0
   -2.1250   -0.3240    0.0000 C   0  0  2  0  0  0
   -1.9530    0.4830    0.0000 C   0  0
   -1.3180   -0.1530    0.0000 C   0  0
   -0.7660   -0.7660    0.0000 C   0  0
   -1.0200   -1.5500    0.0000 C   0  0
   -0.4680   -2.1630    0.0000 C   0  0  1  0  0  0
   -0.2140   -1.3790    0.0000 C   0  0
   -0.6490    2.2230    0.0000 O   0  0
   -2.8890   -2.6780    0.0000 O   0  0
   -1.7850   -3.9040    0.0000 O   0  0
    1.1880   -4.0030    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7 23  1  0
  8  9  1  0
  8 11  1  0
  8 35  1  1
  9 10  1  0
 30 10  1  1
 12 11  1  1
 12 13  1  0
 12 30  1  0
 13 14  1  0
 13 34  1  6
 14 15  1  0
 14 33  1  6
 15 16  1  0
 15 29  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 25  1  0
 20 21  1  0
 20 24  1  6
 21 22  1  0
 22 23  1  0
 23 32  2  0
 25 26  1  6
 25 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
M  END
> <Synonyms>
Tauro-b-muricholic acid

> <Source_Id>
HMDB00932

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tauro-b-muricholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
12333

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
   -1.8050    1.0740    0.0000 C   0  0
   -1.6340    0.2670    0.0000 C   0  0  2  0  0  0
   -0.8800   -0.0690    0.0000 C   0  0  2  0  0  0
   -0.9660   -0.8890    0.0000 C   0  0  1  0  0  0
   -0.3530   -1.4410    0.0000 O   0  0
   -1.7730   -1.0610    0.0000 C   0  0  1  0  0  0
   -2.1860   -0.3460    0.0000 O   0  0
   -2.1090   -1.8140    0.0000 N   0  0
   -1.6240   -2.4820    0.0000 C   0  0
   -0.8040   -2.3960    0.0000 O   0  0
   -1.9600   -3.2360    0.0000 N   0  0
   -2.7800   -3.3220    0.0000 C   0  0
   -3.1160   -4.0760    0.0000 O   0  0
   -3.2650   -2.6540    0.0000 C   0  0
   -2.9300   -1.9010    0.0000 C   0  0
   -1.3640    2.4330    0.0000 P   0  0
   -0.5570    2.6040    0.0000 O   0  0
   -1.1920    1.6260    0.0000 O   0  0
   -0.3700    3.1790    0.0000 O   0  0
   -2.1710    2.2610    0.0000 O   0  0
   -1.5350    3.2400    0.0000 O   0  0
   -0.9220    3.7920    0.0000 P   0  0
   -1.4740    4.4050    0.0000 O   0  0
   -0.3090    4.3440    0.0000 O   0  0
    4.1210   -0.4810    0.0000 C   0  0
    3.4070   -0.0690    0.0000 C   0  0  2  0  0  0
    3.4070    0.7560    0.0000 N   0  0
    2.6920   -0.4810    0.0000 C   0  0  1  0  0  0
    2.6920   -1.3060    0.0000 O   0  0
    1.9780   -0.0690    0.0000 C   0  0  2  0  0  0
    1.9780    0.7560    0.0000 C   0  0  2  0  0  0
    2.6920    1.1690    0.0000 O   0  0
    1.2630    1.1690    0.0000 C   0  0
    1.2630    1.9940    0.0000 O   0  0
    4.1210   -1.3060    0.0000 O   0  0
    0.5490   -0.0690    0.0000 S   0  0
    0.1360   -0.7830    0.0000 O   0  0
    0.9610    0.6460    0.0000 O   0  0
    1.2630   -0.4810    0.0000 O   0  0
   -0.1660    0.3440    0.0000 O   0  0
    4.8360   -0.0690    0.0000 C   0  0
    4.8360    0.7560    0.0000 O   0  0
    5.5500   -0.4810    0.0000 C   0  0
  2  1  1  6
  1 18  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 40  1  1
  4  5  1  1
  4  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
  8 15  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 16 17  2  0
 16 18  1  0
 16 20  1  0
 16 21  1  0
 19 22  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 25 35  2  0
 25 41  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 30 39  1  1
 31 32  1  1
 31 33  1  0
 33 34  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 36 40  1  0
 41 42  2  0
 41 43  1  0
M  END
> <Synonyms>
Uridine diphosphate acetylgalactosamine 4-sulfate

> <Source_Id>
HMDB00934

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uridine diphosphate acetylgalactosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O)[C@H](O)CO

> <MMDid>
12334

> <Molecular_Formula>
C17H27N3O20P2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.038392

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
   -1.4860   -2.0540    0.0000 C   0  0
   -2.0470   -1.5020    0.0000 C   0  0
   -0.7280   -1.6370    0.0000 C   0  0
   -1.5990   -2.8710    0.0000 C   0  0
   -1.6730   -0.7380    0.0000 C   0  0
   -2.8600   -1.6420    0.0000 C   0  0
    0.0070   -2.0410    0.0000 C   0  0
   -0.8520   -0.8770    0.0000 N   0  0
   -0.9470   -3.3770    0.0000 C   0  0
   -2.0600   -0.0390    0.0000 C   0  0
   -3.1460   -2.4160    0.0000 C   0  0
    0.7060   -1.6540    0.0000 C   0  0
   -0.1830   -3.0660    0.0000 C   0  0
   -1.6860    0.7260    0.0000 C   0  0
   -3.9600   -2.5550    0.0000 O   0  0
   -2.6190   -3.0500    0.0000 O   0  0
    1.5000   -2.0280    0.0000 C   0  0
    0.8460   -0.8620    0.0000 N   0  0
    0.1760   -2.3240    0.0000 O   0  0
    0.4680   -3.5720    0.0000 O   0  0
   -2.0430    1.4250    0.0000 C   0  0
   -0.8970    0.8790    0.0000 N   0  0
    2.0520   -1.4670    0.0000 C   0  0
    1.6460   -2.8400    0.0000 C   0  0
    1.6640   -0.6800    0.0000 C   0  0
   -1.4630    2.0160    0.0000 C   0  0
   -2.8590    1.5500    0.0000 C   0  0
   -0.7280    1.6710    0.0000 C   0  0
    2.8660   -1.5980    0.0000 C   0  0
    2.4220   -3.1200    0.0000 C   0  0
    2.0380    0.0260    0.0000 C   0  0
   -1.6090    2.8280    0.0000 C   0  0
   -3.3750    0.9070    0.0000 C   0  0
    0.0000    2.0580    0.0000 C   0  0
    3.3870   -0.9580    0.0000 C   0  0
    3.0520   -2.5880    0.0000 O   0  0
    2.5670   -3.9320    0.0000 O   0  0
    1.6220    0.7550    0.0000 C   0  0
   -2.3850    3.1080    0.0000 C   0  0
   -3.0760    0.1380    0.0000 C   0  0
    0.7060    1.6840    0.0000 C   0  0
    3.0930   -0.1870    0.0000 C   0  0
    2.0260    1.5200    0.0000 C   0  0
    0.8600    0.8650    0.0000 N   0  0
   -2.5310    3.9200    0.0000 O   0  0
   -3.0150    2.5760    0.0000 O   0  0
   -2.3390   -0.2330    0.0000 O   0  0
   -3.5920   -0.5060    0.0000 O   0  0
    1.4640    2.0710    0.0000 C   0  0
    2.3590    0.1890    0.0000 O   0  0
    3.6140    0.4530    0.0000 O   0  0
    2.8410    1.6460    0.0000 C   0  0
    1.5890    2.8860    0.0000 C   0  0
    3.1380    2.4160    0.0000 C   0  0
    0.9460    3.4020    0.0000 C   0  0
    2.6210    3.0580    0.0000 O   0  0
    3.9540    2.5430    0.0000 O   0  0
    0.1770    3.1030    0.0000 C   0  0
   -0.1940    2.3660    0.0000 O   0  0
   -0.4670    3.6190    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5  8  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 14 21  1  0
 14 22  2  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 21 26  2  0
 21 27  1  0
 22 28  1  0
 23 25  1  0
 23 29  1  0
 24 30  1  0
 25 31  2  0
 26 28  1  0
 26 32  1  0
 27 33  1  0
 28 34  2  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 32 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 38 43  2  0
 38 44  1  0
 39 45  1  0
 39 46  2  0
 40 47  1  0
 40 48  2  0
 41 44  1  0
 41 49  2  0
 42 50  1  0
 42 51  2  0
 43 49  1  0
 43 52  1  0
 49 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 54 57  2  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <Synonyms>
Uroporphyrin I

> <Source_Id>
HMDB00936

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uroporphyrin I

> <Canonical_Smiles>
OC(=O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5CCC(=O)O)CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O

> <MMDid>
12335

> <Molecular_Formula>
C40H38N4O16

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.228286

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   -1.3610    3.3150    0.0000 C   0  0
   -1.7730    2.6000    0.0000 Si  0  0
   -2.4880    3.0130    0.0000 C   0  0
   -2.1860    1.8860    0.0000 C   0  0
   -1.0590    2.1880    0.0000 O   0  0
   -1.0590    1.3630    0.0000 C   0  0
   -0.3910    0.8780    0.0000 C   0  0
   -0.6460    0.0940    0.0000 O   0  0
   -1.4710    0.0940    0.0000 C   0  0
   -1.9560   -0.5740    0.0000 O   0  0
   -1.7260    0.8780    0.0000 C   0  0
   -2.5110    1.1330    0.0000 O   0  0
   -2.6820    1.9400    0.0000 Si  0  0
   -2.1300    2.5530    0.0000 C   0  0
   -3.4890    1.7680    0.0000 C   0  0
   -2.8540    2.7470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Synonyms>
Threonolactone

> <Source_Id>
HMDB00940

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Threonolactone

> <Canonical_Smiles>
C[Si](C)(C)OC1COC(=O)C1O[Si](C)(C)C

> <MMDid>
12336

> <Molecular_Formula>
C10H22O4Si2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
2

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.105664

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
   -2.5090   -2.2660    0.0000 C   0  0  1  0  0  0
   -1.7020   -2.4380    0.0000 C   0  0  1  0  0  0
   -2.7640   -1.4810    0.0000 C   0  0  1  0  0  0
   -3.0610   -2.8790    0.0000 C   0  0
   -1.1500   -1.8240    0.0000 C   0  0  1  0  0  0
   -1.2890   -3.1520    0.0000 C   0  0
   -3.5710   -1.3100    0.0000 C   0  0  2  0  0  0
   -2.2120   -0.8680    0.0000 C   0  0
   -3.8680   -2.7080    0.0000 C   0  0
   -0.3960   -2.1600    0.0000 C   0  0
   -1.4050   -1.0400    0.0000 C   0  0
   -0.5370   -1.2720    0.0000 C   0  0
   -0.4820   -2.9800    0.0000 C   0  0
   -4.1230   -1.9230    0.0000 C   0  0
   -3.8260   -0.5250    0.0000 C   0  0
   -3.0190   -0.6970    0.0000 C   0  0
    0.3180   -1.7480    0.0000 C   0  0  1  0  0  0
   -4.9300   -1.7510    0.0000 C   0  0
   -4.6330   -0.3540    0.0000 C   0  0
    1.0330   -2.1600    0.0000 C   0  0
    0.3180   -0.9220    0.0000 C   0  0
   -5.1850   -0.9670    0.0000 C   0  0
    1.7470   -1.7480    0.0000 C   0  0
    2.4620   -2.1600    0.0000 C   0  0
    3.1760   -1.7480    0.0000 C   0  0
    3.1760   -0.9220    0.0000 C   0  0
    3.8910   -2.1600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  6
  7 16  1  1
  8 11  1  0
  9 14  2  0
 10 13  1  0
 10 17  1  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 17 21  1  6
 18 22  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Synonyms>
Cholest-5-ene

> <Source_Id>
HMDB00941

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholest-5-ene

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12337

> <Molecular_Formula>
C27H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.35995

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    1.0590   -1.4680    0.0000 N   0  0
    0.3450   -1.0560    0.0000 C   0  0
    0.3450   -0.2310    0.0000 N   0  0
    1.0590    0.1820    0.0000 C   0  0
    1.7740   -0.2310    0.0000 C   0  0
    2.4880    0.1820    0.0000 N   0  0
    3.2030   -0.2310    0.0000 C   0  0
    3.2030   -1.0560    0.0000 C   0  0
    2.4880   -1.4680    0.0000 N   0  0
    1.7740   -1.0560    0.0000 C   0  0
    1.0590    1.0070    0.0000 O   0  0
    3.9170    0.1820    0.0000 C   0  0
    3.9170    1.0070    0.0000 C   0  0
    3.2030    1.4190    0.0000 C   0  0
    3.2030    2.2440    0.0000 O   0  0
    4.6320    1.4190    0.0000 O   0  0
    4.6320   -0.2310    0.0000 O   0  0
   -0.3700   -1.4680    0.0000 N   0  0
  1  2  1  0
  1 10  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
M  END
> <Synonyms>
Tetrahydroneopterin

> <Source_Id>
HMDB00942

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydroneopterin

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(N2)C(O)C(O)CO)N1

> <MMDid>
12338

> <Molecular_Formula>
C9H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.112405

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.6460   -0.9680    0.0000 C   0  0
    0.0690   -0.5560    0.0000 C   0  0  1  0  0  0
    0.0690    0.2690    0.0000 O   0  0
    0.7830   -0.9680    0.0000 C   0  0  2  0  0  0
    0.7830   -1.7930    0.0000 O   0  0
    1.4980   -0.5560    0.0000 C   0  0
    2.2120   -0.9680    0.0000 O   0  0
   -1.3600   -0.5560    0.0000 O   0  0
   -0.6460   -1.7930    0.0000 O   0  0
  1  2  1  0
  1  8  2  0
  1  9  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
Threonic acid

> <Source_Id>
HMDB00943

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Threonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
12339

> <Molecular_Formula>
C4H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.037175

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    2.6320   -2.7150    0.0000 C   0  0
    1.8200   -2.5700    0.0000 C   0  0
    1.5400   -1.7940    0.0000 C   0  0  2  0  0  0
    0.7280   -1.6490    0.0000 O   0  0
    2.0720   -1.1630    0.0000 C   0  0
    2.8840   -1.3080    0.0000 C   0  0
    3.4160   -0.6780    0.0000 C   0  0
    4.2280   -0.8230    0.0000 C   0  0  2  0  0  0
    4.7600   -0.1920    0.0000 O   0  0
    4.5080   -1.5990    0.0000 C   0  0  1  0  0  0
    5.3200   -1.7440    0.0000 C   0  0  2  0  0  0
    5.9710   -1.2380    0.0000 C   0  0
    6.6540   -1.7010    0.0000 C   0  0
    6.4250   -2.4930    0.0000 C   0  0  2  0  0  0
    6.9310   -3.1440    0.0000 C   0  0  1  0  0  0
    7.7480   -3.0320    0.0000 C   0  0
    8.2550   -3.6830    0.0000 C   0  0
    9.0720   -3.5700    0.0000 C   0  0
    6.6200   -3.9090    0.0000 C   0  0
    5.6000   -2.5200    0.0000 C   0  0  2  0  0  0
    5.9600   -3.2620    0.0000 C   0  0
    5.0690   -3.1510    0.0000 C   0  0
    4.2560   -3.0060    0.0000 C   0  0
    3.9760   -2.2300    0.0000 C   0  0  2  0  0  0
    3.1640   -2.0840    0.0000 C   0  0  1  0  0  0
    3.4440   -2.8600    0.0000 C   0  0
    9.3830   -2.8060    0.0000 O   0  0
    9.5780   -4.2220    0.0000 O   0  0
  1  2  1  0
 25  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  8  9  1  6
 10  8  1  1
 10 11  1  0
 10 24  1  0
 11 12  1  6
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 20  1  0
 15 16  1  0
 15 19  1  1
 16 17  1  0
 17 18  1  0
 18 27  2  0
 18 28  1  0
 20 21  1  6
 20 22  1  1
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
M  END
> <Synonyms>
Ursodeoxycholic acid

> <Source_Id>
HMDB00946

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ursodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12340

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    1.4790   -2.1040    0.0000 C   0  0
    2.1930   -1.6910    0.0000 C   0  0
    2.9080   -2.1040    0.0000 C   0  0
    3.6220   -1.6910    0.0000 C   0  0
    4.3370   -2.1040    0.0000 C   0  0
    5.0510   -1.6910    0.0000 C   0  0
    5.7660   -2.1040    0.0000 C   0  0
    6.4800   -1.6910    0.0000 C   0  0
    7.1950   -2.1040    0.0000 C   0  0
    7.9090   -1.6910    0.0000 C   0  0
    8.6240   -2.1040    0.0000 C   0  0
    0.7640   -1.6910    0.0000 O   0  0
    1.4790   -2.9290    0.0000 O   0  0
  1  2  1  0
  1 12  2  0
  1 13  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Undecanoic acid
LMFA01010011

> <Source_Id>
HMDB00947
LMFA01010011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Undecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCC(=O)O

> <MMDid>
12341

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   11.7620  -11.6840    0.0000 C   0  0
    9.2460  -12.0860    0.0000 C   0  0
   11.7910   -9.5010    0.0000 C   0  0
   10.9780   -9.6460    0.0000 C   0  0
   13.3860  -11.3930    0.0000 C   0  0
    9.2350  -10.0610    0.0000 C   0  0
   12.5740  -11.5380    0.0000 C   0  0
    8.5520  -10.5240    0.0000 C   0  0
   13.1350   -9.9860    0.0000 C   0  0
   10.1380  -11.9740    0.0000 C   0  0
    7.4370  -10.8310    0.0000 C   0  0
   12.3220  -10.1320    0.0000 C   0  0
   13.6660  -10.6170    0.0000 C   0  0  2  0  0  0
   10.6980  -10.4220    0.0000 C   0  0
    9.8860  -10.5670    0.0000 C   0  0
   10.9500  -11.8290    0.0000 C   0  0  1  0  0  0
    7.9690  -11.4620    0.0000 C   0  0
   11.2300  -11.0530    0.0000 C   0  0
   12.0420  -10.9080    0.0000 C   0  0  2  0  0  0
    9.6060  -11.3430    0.0000 C   0  0  2  0  0  0
    8.7810  -11.3160    0.0000 C   0  0  2  0  0  0
    7.7180  -10.0550    0.0000 O   0  0
   14.4780  -10.4720    0.0000 O   0  0
   11.4820  -12.4600    0.0000 O   0  0
    7.6890  -12.2380    0.0000 O   0  0
    8.8410  -12.1390    0.0000 O   0  0
 19  1  1  1
 20  2  1  1
  3  4  1  0
  3 12  1  0
  4 14  1  0
  5  7  1  0
  5 13  1  0
  6  8  1  0
  6 15  1  0
 19  7  1  6
  8 21  1  0
  9 12  1  0
  9 13  1  0
 10 16  1  0
 20 10  1  6
 11 17  1  0
 11 22  1  0
 12 19  1  0
 13 23  1  6
 14 15  1  0
 14 18  1  0
 15 20  1  0
 16 18  1  0
 16 24  1  1
 21 17  1  1
 17 25  2  0
 18 19  1  0
 20 21  1  0
 21 26  1  6
M  END
> <Synonyms>
Tetrahydrocortisol

> <Source_Id>
HMDB00949

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrocortisol

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)CC1CCC3C4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)C23

> <MMDid>
12342

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   19.5650    6.2670    0.0000 C   0  0
   18.8510    5.8550    0.0000 C   0  0
   18.8510    5.0300    0.0000 C   0  0
   18.1360    4.6170    0.0000 C   0  0
   18.1360    3.7920    0.0000 C   0  0
   17.4220    3.3800    0.0000 C   0  0
   17.4220    2.5550    0.0000 C   0  0
   16.7070    2.1420    0.0000 C   0  0
   16.7070    1.3170    0.0000 C   0  0
   15.9930    0.9050    0.0000 C   0  0
   15.9930    0.0800    0.0000 C   0  0
   15.2780   -0.3330    0.0000 C   0  0
   15.2780   -1.1580    0.0000 C   0  0
   14.5640   -1.5700    0.0000 C   0  0
   14.5640   -2.3950    0.0000 C   0  0
   13.8490   -2.8080    0.0000 C   0  0  2  0  0  0
   13.8490   -3.6330    0.0000 C   0  0  1  0  0  0
   13.1350   -4.0450    0.0000 N   0  0
   12.4200   -3.6330    0.0000 C   0  0
   11.7060   -4.0450    0.0000 C   0  0
   10.9920   -3.6330    0.0000 C   0  0
   10.2770   -4.0450    0.0000 C   0  0
    9.5630   -3.6330    0.0000 C   0  0
    8.8480   -4.0450    0.0000 C   0  0
    8.1340   -3.6330    0.0000 C   0  0
    7.4190   -4.0450    0.0000 C   0  0
    6.7050   -3.6330    0.0000 C   0  0
    5.9900   -4.0450    0.0000 C   0  0
    5.2760   -3.6330    0.0000 C   0  0
    4.5610   -4.0450    0.0000 C   0  0
    3.8470   -3.6330    0.0000 C   0  0
    3.1320   -4.0450    0.0000 C   0  0
    2.4180   -3.6330    0.0000 C   0  0
    1.7030   -4.0450    0.0000 C   0  0
    0.9890   -3.6330    0.0000 C   0  0
    0.2740   -4.0450    0.0000 C   0  0
   -0.4400   -3.6330    0.0000 C   0  0
   -1.1540   -4.0450    0.0000 C   0  0
   -1.8690   -3.6330    0.0000 C   0  0
   13.1350   -2.3950    0.0000 O   0  0
   14.5640   -4.0450    0.0000 C   0  0
   15.2780   -3.6330    0.0000 O   0  0
   12.4200   -2.8080    0.0000 O   0  0
   -2.5830   -4.0450    0.0000 C   0  0
   -3.2980   -3.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 40  1  6
 17 18  1  0
 17 41  1  6
 18 19  1  0
 19 20  1  0
 19 43  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 44  1  0
 41 42  1  0
 44 45  1  0
M  END
> <Synonyms>
Tricosanamide

> <Source_Id>
HMDB00950

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tricosanamide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
12343

> <Molecular_Formula>
C41H81NO3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.621644

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    5.9520   -1.9650    0.0000 C   0  0
    5.2370   -2.3770    0.0000 C   0  0
    4.5230   -1.9650    0.0000 C   0  0
    3.8080   -2.3770    0.0000 C   0  0
    3.0940   -1.9650    0.0000 C   0  0
    2.3790   -2.3770    0.0000 O   0  0
    3.0940   -1.1400    0.0000 O   0  0
    6.6660   -2.3770    0.0000 C   0  0
    7.3810   -1.9650    0.0000 C   0  0
    8.0950   -2.3770    0.0000 C   0  0
    8.0950   -3.2020    0.0000 O   0  0
    8.8100   -1.9650    0.0000 N   0  0
    9.5240   -2.3770    0.0000 C   0  0
   10.2380   -1.9650    0.0000 C   0  0
   10.2380   -1.1400    0.0000 O   0  0
   10.9530   -2.3770    0.0000 O   0  0
  1  2  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
Suberylglycine
suberyl glycine

> <Source_Id>
HMDB00953
CPD-8484

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Suberylglycine

> <Canonical_Smiles>
OC(=O)CCCCCCC(=O)NCC(=O)O

> <MMDid>
12344

> <Molecular_Formula>
C10H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.110674

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    4.5200   -0.7460    0.0000 O   0  0
    3.8060    1.3160    0.0000 O   0  0
    5.9490    0.0790    0.0000 O   0  0
    3.0910   -0.7460    0.0000 O   0  0
    5.2350    1.3160    0.0000 O   0  0
    2.3770    0.4910    0.0000 O   0  0
    4.5200    0.0790    0.0000 C   0  0  2  0  0  0
    3.8060    0.4910    0.0000 C   0  0  2  0  0  0
    5.2350    0.4910    0.0000 C   0  0
    3.0910    0.0790    0.0000 C   0  0
  7  1  1  6
  8  2  1  6
  3  9  1  0
  4 10  1  0
  5  9  2  0
  6 10  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Synonyms>
Tartaric acid

> <Source_Id>
HMDB00956

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tartaric acid

> <Canonical_Smiles>
O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
12345

> <Molecular_Formula>
C4H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.01644

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    3.6020   -0.6420    0.0000 O   0  0
    5.7450    1.4200    0.0000 O   0  0
    6.4600    0.1830    0.0000 O   0  0
    4.3160    0.5950    0.0000 N   0  0
    2.8870    0.5950    0.0000 C   0  0
    3.6020    0.1830    0.0000 C   0  0
    5.0310    0.1830    0.0000 C   0  0
    2.8870    1.4200    0.0000 C   0  0
    2.1730    0.1830    0.0000 C   0  0
    1.4580    0.5950    0.0000 C   0  0
    5.7450    0.5950    0.0000 C   0  0
  1  6  2  0
  2 11  1  0
  3 11  2  0
  4  6  1  0
  4  7  1  0
  5  6  1  0
  5  8  1  0
  5  9  2  0
  7 11  1  0
  9 10  1  0
M  END
> <Synonyms>
Tiglylglycine

> <Source_Id>
HMDB00959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tiglylglycine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)NCC(=O)O

> <MMDid>
12346

> <Molecular_Formula>
C7H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.073894

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    7.0940   -7.9480    0.0000 C   0  0
    7.8090   -9.1860    0.0000 C   0  0
    7.8090  -10.0110    0.0000 C   0  0
    8.4760  -10.4960    0.0000 C   0  0  2  0  0  0
    8.2210  -11.2800    0.0000 C   0  0  2  0  0  0
    7.3960  -11.2800    0.0000 C   0  0
    9.2610  -10.2410    0.0000 O   0  0
    8.7060  -11.9480    0.0000 O   0  0
    6.1770  -11.0410    0.0000 O   0  0
    6.0040  -12.6820    0.0000 O   0  0
    5.2700  -11.7750    0.0000 O   0  0
    7.1410  -10.4960    0.0000 O   0  0
    6.9110  -11.9480    0.0000 O   0  0
    6.0910  -11.8610    0.0000 P   0  0
    7.0940   -8.7730    0.0000 S   0  0
  1 15  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  0
  5  8  1  1
  6 12  1  0
  6 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
M  END
> <Synonyms>
5-Methylthioribose 1-phosphate

> <Source_Id>
HMDB00963

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methylthioribose 1-phosphate

> <Canonical_Smiles>
CSCC1OC(OP(=O)(O)O)[C@H](O)[C@@H]1O

> <MMDid>
12347

> <Molecular_Formula>
C6H13O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.011963

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    2.6410   -3.6540    0.0000 O   0  0
    4.1400   -5.1470    0.0000 O   0  0
    1.9740   -4.9640    0.0000 O   0  0
    7.0260   -0.9620    0.0000 O   0  0
    8.4550    1.5130    0.0000 O   0  0
    4.1680   -0.9620    0.0000 C   0  0  2  0  0  0
    3.3840   -1.2170    0.0000 C   0  0  2  0  0  0
    4.1680   -0.1370    0.0000 C   0  0  1  0  0  0
    2.8990   -0.5500    0.0000 C   0  0
    3.3840    0.1180    0.0000 C   0  0
    4.8830   -1.3750    0.0000 C   0  0
    3.1290   -2.0020    0.0000 C   0  0  1  0  0  0
    4.8830    0.2750    0.0000 C   0  0
    4.0820   -1.7830    0.0000 C   0  0
    5.5970   -0.9620    0.0000 C   0  0
    5.5970   -0.1370    0.0000 C   0  0
    3.6810   -2.6150    0.0000 C   0  0
    2.3220   -2.1730    0.0000 C   0  0
    3.4260   -3.4000    0.0000 C   0  0  1  0  0  0
    4.8830    1.1000    0.0000 C   0  0
    3.9110   -4.0670    0.0000 C   0  0
    3.4260   -4.7340    0.0000 C   0  0  2  0  0  0
    5.5970    1.5130    0.0000 C   0  0
    2.6410   -4.4790    0.0000 C   0  0
    6.3120    1.1000    0.0000 C   0  0
    3.0900   -5.4880    0.0000 C   0  0
    6.3120    0.2750    0.0000 C   0  0
    7.0260    1.5130    0.0000 C   0  0
    7.0260   -0.1370    0.0000 C   0  0  2  0  0  0
    7.7410    1.1000    0.0000 C   0  0  2  0  0  0
    7.7410    0.2750    0.0000 C   0  0
    7.0260    2.3380    0.0000 C   0  0
  1 19  1  0
  1 24  1  0
 22  2  1  1
  3 24  2  0
 29  4  1  6
 30  5  1  1
  6  7  1  0
  6  8  1  0
  6 11  1  6
  6 14  1  1
  7  9  1  1
  7 12  1  0
  8 10  1  1
  8 13  1  0
  9 10  1  0
 11 15  1  0
 12 17  1  0
 12 18  1  1
 13 16  1  0
 13 20  2  0
 15 16  1  0
 19 17  1  1
 19 21  1  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 22 26  1  6
 23 25  2  0
 25 27  1  0
 25 28  1  0
 27 29  1  0
 28 30  1  0
 28 32  2  0
 29 31  1  0
 30 31  1  0
M  END
> <Synonyms>
1,25-Dihydroxyvitamin D3-26,23-lactone

> <Source_Id>
HMDB00969

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,25-Dihydroxyvitamin D3-26,23-lactone

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C([C@H](C[C@@H](C4)O)O)=C)\CCC[C@]23C

> <MMDid>
12348

> <Molecular_Formula>
C27H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.287575

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   12.5960   -5.4700    0.0000 C   0  0
   11.8820   -6.7070    0.0000 C   0  0
   13.3100   -5.8820    0.0000 C   0  0
   12.5960   -7.1200    0.0000 C   0  0
   16.1680   -6.7070    0.0000 C   0  0
    9.0240   -5.8820    0.0000 C   0  0
    8.3090   -5.4700    0.0000 C   0  0
   14.7390   -6.7070    0.0000 C   0  0
   14.0250   -7.9450    0.0000 C   0  0
   11.8820   -5.8820    0.0000 C   0  0
   13.3100   -6.7070    0.0000 C   0  0
   16.1680   -8.3570    0.0000 C   0  0
   16.8830   -7.9450    0.0000 C   0  0
   16.1680   -9.1820    0.0000 C   0  0
   17.5970   -9.1820    0.0000 C   0  0
   15.4540   -7.1200    0.0000 C   0  0
    9.7380   -5.4700    0.0000 C   0  0  1  0  0  0
    7.5950   -5.8820    0.0000 C   0  0
   11.1670   -5.4700    0.0000 C   0  0
    9.7380   -4.6450    0.0000 C   0  0
   18.3120   -9.5950    0.0000 N   0  0
   17.5970   -8.3570    0.0000 N   0  0
   16.8830   -9.5950    0.0000 N   0  0
   16.8830   -7.1200    0.0000 N   0  0
   15.4540   -7.9450    0.0000 N   0  0
   10.4530   -5.8820    0.0000 N   0  0
   14.0250   -7.1200    0.0000 N   0  0
    7.5950   -6.7070    0.0000 O   0  0
   10.4530   -4.2320    0.0000 O   0  0
   13.3100   -8.3570    0.0000 O   0  0
   15.4540   -9.5950    0.0000 O   0  0
    6.8800   -5.4700    0.0000 O   0  0
   11.1670   -4.6450    0.0000 O   0  0
    9.0240   -4.2320    0.0000 O   0  0
  1  3  1  0
  1 10  2  0
  2  4  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 16  1  0
  5 24  1  0
  6  7  1  0
  6 17  1  0
  7 18  1  0
  8 16  1  0
  8 27  1  0
  9 27  1  0
  9 30  2  0
 10 19  1  0
 11 27  1  0
 12 13  2  0
 12 14  1  0
 12 25  1  0
 13 22  1  0
 13 24  1  0
 14 23  1  0
 14 31  2  0
 15 21  1  0
 15 22  1  0
 15 23  2  0
 16 25  1  0
 17 20  1  0
 17 26  1  1
 18 28  1  0
 18 32  2  0
 19 26  1  0
 19 33  2  0
 20 29  1  0
 20 34  2  0
M  END
> <Synonyms>
N10-Formyl-THF

> <Source_Id>
HMDB00972

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N10-Formyl-THF

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2)N1

> <MMDid>
12349

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    2.4380   -0.1800    0.0000 P   0  0
    2.4380    0.6450    0.0000 O   0  0
    3.2630   -0.1800    0.0000 O   0  0
    2.4380   -1.0050    0.0000 O   0  5
    1.6130   -0.1800    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
M  CHG  2   4  -1   5  -1
M  END
> <Synonyms>
Hydrogen phosphate
Orthophosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate
Phosphate

> <Source_Id>
HMDB00973
C00009
M_pi_c
M_pi_e
M_pi_g
M_pi_l
M_pi_m
M_pi_n
M_pi_r
M_pi_x

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hydrogen phosphate

> <Canonical_Smiles>
OP(=O)([O-])[O-]

> <MMDid>
12350

> <Molecular_Formula>
HO4P

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
95.960149

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   17.0800   -8.1320    0.0000 C   0  0
   17.3600   -7.3560    0.0000 C   0  0
   16.8280   -6.7260    0.0000 C   0  0  2  0  0  0
   16.0160   -6.8710    0.0000 C   0  0  1  0  0  0
   15.7360   -7.6470    0.0000 C   0  0  2  0  0  0
   16.2680   -8.2780    0.0000 C   0  0
   15.4840   -6.2400    0.0000 C   0  0
   14.6720   -6.3860    0.0000 C   0  0
   14.3920   -7.1620    0.0000 C   0  0
   14.9240   -7.7920    0.0000 C   0  0
   13.5800   -7.3070    0.0000 C   0  0  1  0  0  0
   13.2990   -8.0830    0.0000 C   0  0  2  0  0  0
   13.8310   -8.7130    0.0000 C   0  0
   14.6430   -8.5680    0.0000 C   0  0
   12.9280   -6.8000    0.0000 C   0  0
   12.2460   -7.2630    0.0000 C   0  0
   12.4750   -8.0560    0.0000 C   0  0  2  0  0  0
   18.1720   -7.2110    0.0000 O   0  0
   12.9400   -8.8250    0.0000 C   0  0
   11.9680   -8.7070    0.0000 C   0  0  2  0  0  0
   12.2790   -9.4710    0.0000 C   0  0
   11.1510   -8.5940    0.0000 C   0  0
   10.6450   -9.2460    0.0000 C   0  0
    9.8280   -9.1330    0.0000 C   0  0
   15.4560   -8.4230    0.0000 C   0  0
    9.3210   -9.7840    0.0000 C   0  0
   17.1080   -5.9500    0.0000 C   0  0
    8.5040   -9.6710    0.0000 C   0  0
    9.6320  -10.5480    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  3  4  1  0
  3 27  1  6
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 26  2  0
 26 28  1  0
 26 29  1  0
M  END
> <Synonyms>
4a-Methyl-5a-cholesta-8,24-dien-3-one

> <Source_Id>
HMDB00981

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4a-Methyl-5a-cholesta-8,24-dien-3-one

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4CC3

> <MMDid>
12351

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    9.0370   -7.7530    0.0000 C   0  0  1  0  0  0
    9.2920   -6.9690    0.0000 O   0  0
    8.2120   -7.7530    0.0000 C   0  0  2  0  0  0
    8.6250   -6.4840    0.0000 C   0  0  2  0  0  0
    7.9570   -6.9690    0.0000 C   0  0  2  0  0  0
    8.6250   -5.6590    0.0000 N   0  0
    7.1720   -6.7140    0.0000 O   0  0
    7.7270   -8.4210    0.0000 O   0  0
    9.5220   -8.4210    0.0000 C   0  0
    9.1860   -9.1750    0.0000 O   0  0
    9.3390   -5.2460    0.0000 C   0  0
    9.3390   -4.4210    0.0000 N   0  0
    7.9100   -5.2460    0.0000 C   0  0
    7.9100   -4.4210    0.0000 C   0  0
    8.6250   -4.0090    0.0000 C   0  0
   10.0540   -5.6590    0.0000 O   0  0
    8.6250   -3.1840    0.0000 N   0  0
    7.1960   -4.0090    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  9  1  6
  2  4  1  0
  3  5  1  0
  3  8  1  1
  4  5  1  0
  4  6  1  6
  5  7  1  1
  6 11  1  0
  6 13  1  0
  9 10  1  0
 11 12  1  0
 11 16  2  0
 12 15  2  0
 13 14  2  0
 14 15  1  0
 14 18  1  0
 15 17  1  0
M  END
> <Synonyms>
5-Methylcytidine

> <Source_Id>
HMDB00982

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methylcytidine

> <Canonical_Smiles>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <MMDid>
12352

> <Molecular_Formula>
C10H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.101172

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    9.2620   -7.0320    0.0000 C   0  0
    8.5480   -7.4450    0.0000 O   0  0
    9.2620   -6.2080    0.0000 O   0  0
    9.9770   -7.4450    0.0000 C   0  0
   10.6910   -7.0320    0.0000 C   0  0
   13.5490   -7.0320    0.0000 C   0  0
   12.8350   -7.4450    0.0000 C   0  0
   11.4060   -7.4450    0.0000 C   0  0
   12.1200   -7.0320    0.0000 C   0  0
   14.2640   -7.4450    0.0000 C   0  0
    9.9770   -8.2700    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4 11  1  0
  5  8  1  0
  6  7  1  0
  6 10  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Synonyms>
DL-2-Aminooctanoic acid
2-aminocaprylate

> <Source_Id>
HMDB00991
CPD-3687

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
DL-2-Aminooctanoic acid

> <Canonical_Smiles>
CCCCCCC(N)C(=O)O

> <MMDid>
12353

> <Molecular_Formula>
C8H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.125929

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    5.7320   -6.8740    0.0000 C   0  0
    5.7320   -7.6990    0.0000 N   0  0
    6.4470   -6.4620    0.0000 C   0  0
    7.1610   -6.8740    0.0000 C   0  0
    6.4470   -8.1120    0.0000 C   0  0
    7.1610   -7.6990    0.0000 C   0  0
    6.4470   -5.6370    0.0000 C   0  0
    5.7320   -5.2240    0.0000 O   0  0
    7.1610   -5.2240    0.0000 C   0  0
    7.8760   -5.6370    0.0000 C   0  0
    8.5900   -5.2240    0.0000 C   0  0
    8.5900   -4.3990    0.0000 O   0  0
    9.3050   -5.6370    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  4  2  0
  3  7  1  0
  4  6  1  0
  5  6  2  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
3-succinoylpyridine
4-oxo-4-(3-pyridyl)-butanoate

> <Source_Id>
HMDB00992
CPD-3192

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-succinoylpyridine

> <Canonical_Smiles>
OC(=O)CCC(=O)c1cccnc1

> <MMDid>
12354

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   -0.5350    1.0350    0.0000 C   0  0  1  0  0  0
    0.1790    0.6220    0.0000 C   0  0  2  0  0  0
    0.1790   -0.2030    0.0000 C   0  0  1  0  0  0
   -0.5350   -0.6150    0.0000 C   0  0  2  0  0  0
   -1.2500   -0.2030    0.0000 O   0  0
   -1.2500    0.6220    0.0000 C   0  0  1  0  0  0
   -0.5350   -1.4400    0.0000 C   0  0
    0.8940    1.0350    0.0000 O   0  0
   -0.5350    1.8600    0.0000 O   0  0
   -1.9640    1.0350    0.0000 O   0  0
   -1.2500   -1.8530    0.0000 O   0  0
    0.8940   -0.6150    0.0000 O   0  0
   -1.9640    1.8600    0.0000 P   0  0
   -1.1390    1.8600    0.0000 O   0  0
   -2.7890    1.8600    0.0000 O   0  0
   -1.9640    2.6850    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  9  1  1
  2  3  1  0
  2  8  1  1
  3  4  1  0
  3 12  1  6
  4  5  1  0
  4  7  1  1
  5  6  1  0
  6 10  1  1
  7 11  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <Synonyms>
Dolichyl phosphate D-mannose

> <Source_Id>
HMDB00994

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichyl phosphate D-mannose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
12355

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   -0.8680   -0.4120    0.0000 O   0  0
   -0.8680   -1.2380    0.0000 C   0  0
    1.9900   -1.2380    0.0000 O   0  0
    1.2760   -1.6500    0.0000 C   0  0
   -1.5820   -1.6500    0.0000 N   0  0
   -2.2960   -1.2380    0.0000 C   0  0
    0.5610   -3.7120    0.0000 N   0  0
    0.5610   -2.8880    0.0000 C   0  0
    1.2760   -4.1250    0.0000 C   0  0
   -0.1530   -1.6500    0.0000 C   0  0
    0.5610   -1.2380    0.0000 C   0  0
    1.2760   -2.4750    0.0000 C   0  0
    1.9900   -2.8880    0.0000 C   0  0
    1.9900   -3.7120    0.0000 C   0  0
  1  2  2  0
  2  5  1  0
  2 10  1  0
  3  4  2  0
  4 11  1  0
  4 12  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  8 12  1  0
  9 14  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Synonyms>
Oxoamide
4-oxo-4-(3-pyridyl)-N-methylbutanamide

> <Source_Id>
HMDB01004
CPD-3191

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Oxoamide

> <Canonical_Smiles>
CNC(=O)CCC(=O)c1cccnc1

> <MMDid>
12356

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    8.7600   -4.8100    0.0000 C   0  0
    8.7600   -5.6350    0.0000 C   0  0
    9.4280   -6.1200    0.0000 C   0  0
    9.1730   -6.9040    0.0000 C   0  0
    9.6580   -7.5720    0.0000 C   0  0
    9.3220   -8.3250    0.0000 C   0  0
    9.7350   -9.0400    0.0000 C   0  0
    9.1830   -9.6530    0.0000 C   0  0
    8.4290   -9.3170    0.0000 C   0  0
    8.5150   -8.4970    0.0000 N   0  0
    7.7150   -9.7300    0.0000 C   0  0
    7.0000   -9.3170    0.0000 C   0  0
    6.2460   -9.6530    0.0000 C   0  0
    5.6940   -9.0400    0.0000 C   0  0
    6.1070   -8.3250    0.0000 C   0  0
    5.7710   -7.5720    0.0000 O   0  0
    6.9140   -8.4970    0.0000 N   0  0
    4.8740   -9.1260    0.0000 C   0  0
    6.0750  -10.4600    0.0000 C   0  0
    5.2900  -10.7150    0.0000 C   0  0
    9.3540  -10.4600    0.0000 C   0  0
   10.5550   -9.1260    0.0000 C   0  0
   10.8910   -9.8800    0.0000 C   0  0
   11.7110   -9.9660    0.0000 C   0  0
   12.1960   -9.2980    0.0000 O   0  0
   12.0470  -10.7200    0.0000 O   0  0
    8.3480   -6.9040    0.0000 N   0  0
    8.0930   -6.1200    0.0000 C   0  0
    7.3080   -5.8650    0.0000 C   0  0
    7.1370   -5.0580    0.0000 C   0  0
    6.3830   -4.7220    0.0000 N   0  0
    6.4690   -3.9020    0.0000 C   0  0
    5.8560   -3.3500    0.0000 O   0  0
    7.2760   -3.7300    0.0000 C   0  0
    7.6890   -4.4450    0.0000 C   0  0
    8.5090   -4.5310    0.0000 C   0  0
    7.6120   -2.9760    0.0000 C   0  0
    8.4320   -2.8900    0.0000 C   0  0
   10.2120   -5.8650    0.0000 C   0  0
   10.8260   -6.4170    0.0000 C   0  0
   11.6100   -6.1620    0.0000 C   0  0
   11.7820   -5.3550    0.0000 O   0  0
   12.2230   -6.7140    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3 39  1  0
  4  5  2  0
  4 27  1  0
  5  6  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  7 22  1  0
  8  9  2  0
  8 21  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 17  1  0
 13 14  2  0
 13 19  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 15 17  1  0
 19 20  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 35  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 34 37  1  0
 35 36  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <Synonyms>
Biliverdin

> <Source_Id>
HMDB01008

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Biliverdin

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(\C=C\3/N\C(=C\C4=NC(=O)C(=C4C)C=C)\C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C)\NC1=O

> <MMDid>
12357

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.247836

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    4.5480   -7.5310    0.0000 C   0  0
    5.3730   -7.5310    0.0000 C   0  0
    5.6280   -6.7460    0.0000 C   0  0
    4.9600   -6.2620    0.0000 C   0  0
    4.2930   -6.7460    0.0000 N   0  0
    3.5080   -6.4920    0.0000 C   0  0
    4.9600   -5.4370    0.0000 C   0  0
    5.6750   -5.0240    0.0000 C   0  0
    5.6750   -4.1990    0.0000 C   0  0
    4.9600   -3.7870    0.0000 C   0  0
    4.2460   -4.1990    0.0000 N   0  3
    4.2460   -5.0240    0.0000 C   0  0
    3.5320   -3.7870    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
N-Methylnicotinium
nicotine isomethonium ion

> <Source_Id>
HMDB01009
CPD-3183

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-Methylnicotinium

> <Canonical_Smiles>
CN1CCCC1c2ccc[n+](C)c2

> <MMDid>
12358

> <Molecular_Formula>
C11H17N2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
177.139722

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
    3.8020   -7.3710    0.0000 C   0  0
    4.6270   -7.3710    0.0000 C   0  0
    4.8820   -6.5860    0.0000 C   0  0
    4.2150   -6.1010    0.0000 C   0  0
    3.5470   -6.5860    0.0000 N   0  3
    2.7630   -6.3310    0.0000 C   0  0
    4.2150   -5.2760    0.0000 C   0  0
    4.9290   -4.8640    0.0000 C   0  0
    4.9290   -4.0390    0.0000 C   0  0
    4.2150   -3.6260    0.0000 C   0  0
    3.5000   -4.0390    0.0000 N   0  0
    3.5000   -4.8640    0.0000 C   0  0
  1  2  1  0
  1  5  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  CHG  1   5   1
M  END
> <Synonyms>
Nicotine imine
nicotine-delta1'5'-iminium ion

> <Source_Id>
HMDB01010
CPD-3186

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nicotine imine

> <Canonical_Smiles>
C[N+]1=CCCC1c2cccnc2

> <MMDid>
12359

> <Molecular_Formula>
C10H13N2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
161.108422

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    0.8940   -0.8870    0.0000 O   0  0
   -0.7470   -0.7150    0.0000 O   0  0
   -1.4180    0.7920    0.0000 O   0  0
   -1.2680    2.2140    0.0000 O   0  0
    0.7080    1.2880    0.0000 O   0  0
    0.0370    2.7950    0.0000 O   0  0
    5.5190    2.7360    0.0000 O   0  0
    4.4800    1.6960    0.0000 N   0  0
    1.8640    0.4480    0.0000 N   0  3
    4.9640    1.0290    0.0000 C   0  0
    1.0440    0.5340    0.0000 C   0  0
    0.5590   -0.1340    0.0000 C   0  0
   -0.2620   -0.0470    0.0000 C   0  0
   -0.5970    0.7060    0.0000 C   0  0
   -0.1120    1.3740    0.0000 C   0  0
    3.6550    1.6960    0.0000 C   0  0
    3.4000    2.4810    0.0000 C   0  0
    4.0670    2.9660    0.0000 C   0  0
   -0.4480    2.1270    0.0000 C   0  0
    4.7340    2.4810    0.0000 C   0  0
    3.1700    1.0290    0.0000 C   0  0
    2.3490    1.1150    0.0000 C   0  0
    2.2000   -0.3060    0.0000 C   0  0
    3.5050    0.2750    0.0000 C   0  0
    3.0200   -0.3920    0.0000 C   0  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 19  1  0
  5 11  1  0
  5 15  1  0
  6 19  2  0
  7 20  2  0
  8 10  1  0
  8 16  1  0
  8 20  1  0
  9 11  1  0
  9 22  2  0
  9 23  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 19  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 20  1  0
 21 22  1  0
 21 24  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
Cotinineglucuronide
cotinine-glucuronide

> <Source_Id>
HMDB01013
CPD-2747

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cotinineglucuronide

> <Canonical_Smiles>
CN1C(CCC1=O)c2ccc[n+](c2)C3OC(C(O)C(O)C3O)C(=O)O

> <MMDid>
12360

> <Molecular_Formula>
C16H21N2O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
353.135427

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.0710    0.7980    0.0000 C   0  0
   -0.5960    1.2830    0.0000 C   0  0
   -1.2640    0.7980    0.0000 N   0  0
   -0.1840    0.0130    0.0000 N   0  0
   -1.0090    0.0130    0.0000 C   0  0
   -0.5960    2.1080    0.0000 C   0  0
   -1.3110    2.5200    0.0000 C   0  0
   -2.0250    2.1080    0.0000 C   0  0
   -2.0250    1.2830    0.0000 O   0  0
   -2.7400    2.5200    0.0000 O   0  0
    0.8560    1.0530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 11  2  0
  2  3  1  0
  2  6  1  0
  3  5  2  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
4-Imidazolone-5-propionic acid

> <Source_Id>
HMDB01014

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Imidazolone-5-propionic acid

> <Canonical_Smiles>
OC(=O)CCC1N=CNC1=O

> <MMDid>
12361

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    6.9920  -14.6540    0.0000 C   0  0
    9.1360  -15.0660    0.0000 C   0  0
    8.4210  -14.6540    0.0000 C   0  0
   11.2790  -14.6540    0.0000 C   0  0
    9.8500  -14.6540    0.0000 C   0  0  2  0  0  0
    9.8500  -13.8290    0.0000 C   0  0
   10.5650  -15.0660    0.0000 N   0  0
   11.9940  -15.0660    0.0000 O   0  0
   10.5650  -13.4160    0.0000 O   0  0
    9.1360  -13.4160    0.0000 O   0  0
    7.7070  -15.0660    0.0000 S   0  0
  1 11  1  0
  2  3  1  0
  2  5  1  0
  3 11  1  0
  4  7  1  0
  4  8  2  0
  5  6  1  0
  5  7  1  6
  6  9  1  0
  6 10  2  0
M  END
> <Synonyms>
N-Formyl-L-methionine

> <Source_Id>
HMDB01015

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Formyl-L-methionine

> <Canonical_Smiles>
CSCC[C@@H](NC=O)C(=O)O

> <MMDid>
12362

> <Molecular_Formula>
C6H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.045965

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
   15.9460   -3.3770    0.0000 C   0  0
   15.1800   -3.0700    0.0000 C   0  0
   14.4140   -2.7640    0.0000 C   0  0
   13.7660   -3.2750    0.0000 C   0  0
   13.0000   -2.9680    0.0000 N   0  0
   12.3510   -3.4790    0.0000 C   0  0
   11.5850   -3.1730    0.0000 C   0  0
   10.9370   -3.6830    0.0000 C   0  0
   14.8740   -3.8370    0.0000 C   0  0
   15.4860   -2.3040    0.0000 C   0  0
   14.2960   -1.9480    0.0000 O   0  0
   13.8830   -4.0910    0.0000 O   0  0
   10.1710   -3.3770    0.0000 O   0  0
   11.0550   -4.5000    0.0000 O   0  0
   16.5940   -2.8660    0.0000 O   0  0
   17.3600   -3.1730    0.0000 P   0  0
   17.0540   -3.9390    0.0000 O   0  0
   17.6660   -2.4060    0.0000 O   0  0
   18.1260   -3.4790    0.0000 O   0  0
  1  2  1  0
  1 15  1  0
  2  3  1  0
  2  9  1  0
  2 10  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 13  2  0
  8 14  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Synonyms>
D-4'-Phosphopantothenate
D-4'-phosphopantothenate

> <Source_Id>
HMDB01016
4-P-PANTOTHENATE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-4'-Phosphopantothenate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)O

> <MMDid>
12363

> <Molecular_Formula>
C9H18NO8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.077006

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -1.8550    0.8570    0.0000 C   0  0
   -2.1900    1.6110    0.0000 N   0  0
   -1.0480    0.6860    0.0000 O   0  0
   -2.2670    0.1430    0.0000 C   0  0  1  0  0  0
   -3.0110    1.6970    0.0000 C   0  0
   -1.7050    2.2780    0.0000 C   0  0
   -0.9610   -0.1350    0.0000 C   0  0  1  0  0  0
   -1.7150   -0.4700    0.0000 C   0  0  1  0  0  0
   -3.0880    0.0570    0.0000 O   0  0
   -3.3460    2.4510    0.0000 N   0  0
   -3.4960    1.0300    0.0000 O   0  0
   -2.0410    3.0320    0.0000 C   0  0
   -0.2470   -0.5470    0.0000 C   0  0
   -1.8870   -1.2770    0.0000 O   0  0
   -2.8610    3.1180    0.0000 C   0  0
    0.4680   -0.1350    0.0000 O   0  0
   -3.1970    3.8720    0.0000 O   0  0
    1.1820   -0.5470    0.0000 P   0  0
    1.8960   -0.9600    0.0000 O   0  0
    0.7700   -1.2620    0.0000 O   0  0
    1.5940    0.1670    0.0000 O   0  0
    2.6110   -0.5470    0.0000 P   0  0
    3.3260   -0.1350    0.0000 O   0  0
    2.1980    0.1670    0.0000 O   0  0
    3.0240   -1.2620    0.0000 O   0  0
    4.0400   -0.5470    0.0000 C   0  0
    4.7540   -0.1350    0.0000 C   0  0  1  0  0  0
    4.0400   -1.3720    0.0000 O   0  0
    5.4690   -0.5470    0.0000 C   0  0  2  0  0  0
    4.7540    0.6900    0.0000 O   0  0
    4.7540   -1.7850    0.0000 C   0  0
    5.4690   -1.3720    0.0000 C   0  0  1  0  0  0
    6.1830   -0.1350    0.0000 O   0  0
    6.1830   -1.7850    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7  8  1  0
  7 13  1  6
  8 14  1  1
 10 15  1  0
 12 15  1  0
 13 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  6
 28 31  1  0
 29 32  1  0
 29 33  1  1
 31 32  1  0
 32 34  1  6
M  END
> <Synonyms>
UDP-D-Xylose

> <Source_Id>
HMDB01018

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
UDP-D-Xylose

> <Canonical_Smiles>
O[C@@H]1COC(OP(=O)(O)OP(=O)(O)OC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O

> <MMDid>
12364

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    8.4260   -4.6580    0.0000 C   0  0
    7.8740   -5.2710    0.0000 C   0  0  1  0  0  0
    8.1290   -6.0560    0.0000 C   0  0
    8.9360   -6.2270    0.0000 C   0  0
    9.4880   -5.6140    0.0000 C   0  0  2  0  0  0
    9.2330   -4.8300    0.0000 C   0  0
    9.1910   -7.0120    0.0000 C   0  0
    9.9980   -7.1830    0.0000 C   0  0
   10.5500   -6.5700    0.0000 C   0  0  2  0  0  0
   10.2950   -5.7860    0.0000 C   0  0  2  0  0  0
   11.3570   -6.7420    0.0000 C   0  0  1  0  0  0
   11.9090   -6.1290    0.0000 C   0  0  2  0  0  0
   11.6540   -5.3440    0.0000 C   0  0
   10.8470   -5.1730    0.0000 C   0  0
   11.7690   -7.4560    0.0000 C   0  0
   12.5760   -7.2850    0.0000 C   0  0
   12.6620   -6.4640    0.0000 C   0  0  2  0  0  0
   12.5220   -5.5770    0.0000 C   0  0
   13.3770   -6.0520    0.0000 C   0  0  2  0  0  0
   13.3770   -5.2270    0.0000 C   0  0
   14.0910   -6.4640    0.0000 C   0  0
   14.8060   -6.0520    0.0000 C   0  0
   15.5200   -6.4640    0.0000 C   0  0
   10.0400   -5.0010    0.0000 C   0  0
   16.2350   -6.0520    0.0000 N   0  0
   16.2350   -5.2270    0.0000 C   0  0
    7.0670   -5.1000    0.0000 O   0  0
   16.9490   -6.4640    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 27  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 24  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 25 26  1  0
 25 28  1  0
M  END
> <Synonyms>
25-Azacholesterol

> <Source_Id>
HMDB01028

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25-Azacholesterol

> <Canonical_Smiles>
C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12365

> <Molecular_Formula>
C26H45NO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.350114

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   10.5020   -8.4500    0.0000 C   0  0
    8.9370   -9.9030    0.0000 C   0  0
   10.2470   -9.2350    0.0000 C   0  0  1  0  0  0
    9.4220   -9.2350    0.0000 C   0  0  2  0  0  0
    9.8350   -7.9660    0.0000 C   0  0  2  0  0  0
   10.7320   -9.9030    0.0000 O   0  0
    9.8350   -7.1410    0.0000 O   0  0
    8.5350   -8.7270    0.0000 O   0  0
    7.0280   -9.3980    0.0000 O   0  0
    7.4460   -8.3090    0.0000 O   0  0
    8.1170   -9.8160    0.0000 O   0  0
    9.1670   -8.4500    0.0000 O   0  0
    7.7810   -9.0630    0.0000 P   0  0
  1  3  1  0
  1  5  1  0
  4  2  1  1
  2 11  1  0
  3  4  1  0
  3  6  1  6
  4 12  1  0
  5  7  1  1
  5 12  1  0
  8 13  1  0
  9 13  1  0
 10 13  2  0
 11 13  1  0
M  END
> <Synonyms>
Deoxyribose 5-phosphate

> <Source_Id>
HMDB01031

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxyribose 5-phosphate

> <Canonical_Smiles>
O[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1

> <MMDid>
12366

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910592D

 75 78  0  0  1  0            999 V2000
   11.8260    1.0520    0.0000 O   0  0
   11.7090   -0.0660    0.0000 O   0  0
   12.5410    1.4640    0.0000 O   0  0
   10.4100   -2.7420    0.0000 O   0  0
   14.6840    3.5270    0.0000 O   0  0
    9.0120   -2.4440    0.0000 O   0  0
   16.8280    1.4640    0.0000 O   0  0
   18.9710    3.5270    0.0000 O   0  0
   12.5410   -0.1860    0.0000 O   0  0
   21.1150    1.4640    0.0000 O   0  0
   23.2580    3.5270    0.0000 O   0  0
   23.9720    2.2900    0.0000 O   0  0
   10.3980    1.0520    0.0000 N   0  0
   11.8260    2.7020    0.0000 N   0  0
   10.7530   -1.1280    0.0000 N   0  0
   13.9700    2.2900    0.0000 N   0  0
   11.0650    4.0120    0.0000 N   0  0
   16.1130    2.7020    0.0000 N   0  0
    9.9850    4.7960    0.0000 N   0  0
   18.2570    2.2900    0.0000 N   0  0
   20.4000    2.7020    0.0000 N   0  0
   19.6860   -0.1860    0.0000 N   0  0
   21.8290    3.5270    0.0000 N   0  0
   21.1150   -0.1860    0.0000 N   0  0
   20.4000    1.0520    0.0000 N   0  0
   10.3110    0.2320    0.0000 C   0  0  1  0  0  0
    9.5040    0.0600    0.0000 C   0  0
    9.0920    0.7740    0.0000 C   0  0
    9.6440    1.3880    0.0000 C   0  0
   11.1120    1.4640    0.0000 C   0  0
   11.1120    2.2900    0.0000 C   0  0  2  0  0  0
   10.9240   -0.3200    0.0000 C   0  0
   10.3980    2.7020    0.0000 C   0  0
   13.2550    2.7020    0.0000 C   0  0  1  0  0  0
   13.2550    3.5270    0.0000 C   0  0  2  0  0  0
   12.5410    2.2900    0.0000 C   0  0
    9.9680   -1.3820    0.0000 C   0  0  1  0  0  0
   10.3980    3.5270    0.0000 C   0  0
   12.5410    3.9400    0.0000 C   0  0
    9.3550   -0.8300    0.0000 C   0  0
   13.9700    3.9400    0.0000 C   0  0
   15.3990    2.2900    0.0000 C   0  0  2  0  0  0
   14.6840    2.7020    0.0000 C   0  0
    9.7970   -2.1890    0.0000 C   0  0
   11.8260    3.5270    0.0000 C   0  0
    9.7300    4.0120    0.0000 C   0  0
    8.5700   -1.0850    0.0000 C   0  0
   17.5420    2.7020    0.0000 C   0  0  1  0  0  0
   15.3990    1.4640    0.0000 C   0  0
   17.5420    3.5270    0.0000 C   0  0
   16.8280    2.2900    0.0000 C   0  0
   10.8100    4.7960    0.0000 C   0  0
   14.6840    1.0520    0.0000 C   0  0
    8.3990   -1.8920    0.0000 C   0  0
    7.9570   -0.5330    0.0000 C   0  0
   19.6860    2.2900    0.0000 C   0  0  2  0  0  0
   16.8280    3.9400    0.0000 C   0  0
   18.2570    3.9400    0.0000 C   0  0
   18.9710    2.7020    0.0000 C   0  0
   19.6860    1.4640    0.0000 C   0  0
    7.6140   -2.1470    0.0000 C   0  0
    7.1730   -0.7880    0.0000 C   0  0
   14.6840    0.2270    0.0000 C   0  0
   13.9700    1.4640    0.0000 C   0  0
   18.9710    1.0520    0.0000 C   0  0
    7.0010   -1.5950    0.0000 C   0  0
   13.9700   -0.1860    0.0000 C   0  0
   13.2550    1.0520    0.0000 C   0  0
   18.9710    0.2270    0.0000 C   0  0
   21.1150    2.2900    0.0000 C   0  0
   13.2550    0.2270    0.0000 C   0  0
   21.8290    2.7020    0.0000 C   0  0  2  0  0  0
   22.5440    2.2900    0.0000 C   0  0
   23.2580    2.7020    0.0000 C   0  0
   20.4000    0.2270    0.0000 C   0  0
  1 30  2  0
  2 32  2  0
  3 36  2  0
  4 44  1  0
  5 43  2  0
  6 44  2  0
  7 51  2  0
  8 59  2  0
  9 71  1  0
 10 70  2  0
 11 74  1  0
 12 74  2  0
 13 26  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 36  1  0
 15 32  1  0
 37 15  1  6
 34 16  1  6
 16 43  1  0
 17 38  1  0
 17 52  1  0
 42 18  1  1
 18 51  1  0
 19 46  1  0
 19 52  2  0
 48 20  1  6
 20 59  1  0
 56 21  1  1
 21 70  1  0
 22 69  1  0
 22 75  2  0
 72 23  1  1
 24 75  1  0
 25 75  1  0
 26 27  1  0
 26 32  1  6
 27 28  1  0
 28 29  1  0
 30 31  1  0
 31 33  1  6
 33 38  1  0
 34 35  1  0
 34 36  1  0
 35 39  1  0
 35 41  1  6
 37 40  1  0
 37 44  1  0
 38 46  2  0
 39 45  1  0
 40 47  1  0
 42 43  1  0
 42 49  1  0
 47 54  2  0
 47 55  1  0
 48 50  1  0
 48 51  1  0
 49 53  1  0
 50 57  1  0
 50 58  1  0
 53 63  2  0
 53 64  1  0
 54 61  1  0
 55 62  2  0
 56 59  1  0
 56 60  1  0
 60 65  1  0
 61 66  2  0
 62 66  1  0
 63 67  1  0
 64 68  2  0
 65 69  1  0
 67 71  2  0
 68 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Synonyms>
Angiotensin II

> <Source_Id>
HMDB01035

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Angiotensin II

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)O

> <MMDid>
12367

> <Molecular_Formula>
C50H71N13O12

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.534517

$$$$

  SciTegic01210910592D

 79 79  0  0  1  0            999 V2000
   -2.1040   -0.6250    0.0000 O   0  0
   -2.2210   -1.7430    0.0000 O   0  0
   -1.3890   -0.2130    0.0000 O   0  0
   -3.5200   -4.4190    0.0000 O   0  0
    0.7540    1.8500    0.0000 O   0  0
   -4.9180   -4.1220    0.0000 O   0  0
    2.8980   -0.2130    0.0000 O   0  0
    5.0410    1.8500    0.0000 O   0  0
   -1.3890   -1.8630    0.0000 O   0  0
   12.8710   -0.6250    0.0000 O   0  0
   -0.6700   -8.4150    0.0000 O   0  0
    4.2210   -8.4150    0.0000 O   0  0
   12.8710    0.8040    0.0000 O   0  0
   -0.6700   -6.9860    0.0000 O   0  0
    4.2210   -6.9860    0.0000 O   0  0
   -3.5320   -0.6250    0.0000 N   0  0
   -2.1040    1.0250    0.0000 N   0  0
   -3.1770   -2.8050    0.0000 N   0  0
    0.0400    0.6120    0.0000 N   0  0
   -2.8650    2.3350    0.0000 N   0  0
    2.1830    1.0250    0.0000 N   0  0
   -3.9450    3.1190    0.0000 N   0  0
    4.3270    0.6120    0.0000 N   0  0
    5.7560   -0.2130    0.0000 N   0  0
    8.6140    0.6120    0.0000 N   0  0
    9.3280   -0.6250    0.0000 N   0  0
    7.8990   -0.6250    0.0000 N   0  0
   -3.6190   -1.4460    0.0000 C   0  0  1  0  0  0
   -4.4260   -1.6170    0.0000 C   0  0
   -4.8380   -0.9030    0.0000 C   0  0
   -4.2860   -0.2900    0.0000 C   0  0
   -2.8180   -0.2130    0.0000 C   0  0
   -2.8180    0.6120    0.0000 C   0  0  2  0  0  0
   -3.0060   -1.9980    0.0000 C   0  0
   -3.5320    1.0250    0.0000 C   0  0
   -0.6750    1.0250    0.0000 C   0  0  1  0  0  0
   -0.6750    1.8500    0.0000 C   0  0  2  0  0  0
   -3.9620   -3.0600    0.0000 C   0  0  1  0  0  0
   -1.3890    0.6120    0.0000 C   0  0
   -3.5320    1.8500    0.0000 C   0  0
   -1.3890    2.2620    0.0000 C   0  0
   -4.5750   -2.5080    0.0000 C   0  0
    0.0400    2.2620    0.0000 C   0  0
    1.4690    0.6120    0.0000 C   0  0  2  0  0  0
   -4.1330   -3.8670    0.0000 C   0  0
    0.7540    1.0250    0.0000 C   0  0
   -4.2000    2.3350    0.0000 C   0  0
   -2.1040    1.8500    0.0000 C   0  0
   -5.3600   -2.7630    0.0000 C   0  0
    1.4690   -0.2130    0.0000 C   0  0
    3.6120    1.0250    0.0000 C   0  0  1  0  0  0
   -3.1200    3.1190    0.0000 C   0  0
    3.6120    1.8500    0.0000 C   0  0
    2.8980    0.6120    0.0000 C   0  0
   -5.5310   -3.5700    0.0000 C   0  0
   -5.9730   -2.2110    0.0000 C   0  0
    0.7540   -0.6250    0.0000 C   0  0
    2.8980    2.2620    0.0000 C   0  0
    4.3270    2.2620    0.0000 C   0  0
   -6.3160   -3.8240    0.0000 C   0  0
   -6.7570   -2.4660    0.0000 C   0  0
    5.0410    1.0250    0.0000 C   0  0
    5.7560    0.6120    0.0000 C   0  0  2  0  0  0
    0.7540   -1.4500    0.0000 C   0  0
    0.0400   -0.2130    0.0000 C   0  0
   -6.9290   -3.2720    0.0000 C   0  0
    6.4700    1.0250    0.0000 C   0  0
    0.0400   -1.8630    0.0000 C   0  0
   -0.6750   -0.6250    0.0000 C   0  0
    7.1850    0.6120    0.0000 C   0  0
   -0.6750   -1.4500    0.0000 C   0  0
    7.8990    1.0250    0.0000 C   0  0
    8.6140   -0.2130    0.0000 C   0  0
   14.1090    0.0890    0.0000 C   0  0
    0.5670   -7.7010    0.0000 C   0  0
    5.4580   -7.7010    0.0000 C   0  0
   13.2840    0.0890    0.0000 C   0  0
   -0.2580   -7.7010    0.0000 C   0  0
    4.6330   -7.7010    0.0000 C   0  0
  1 32  2  0
  2 34  2  0
  3 39  2  0
  4 45  1  0
  5 46  2  0
  6 45  2  0
  7 54  2  0
  8 62  2  0
  9 71  1  0
 10 77  1  0
 11 78  1  0
 12 79  1  0
 13 77  2  0
 14 78  2  0
 15 79  2  0
 16 28  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 39  1  0
 18 34  1  0
 38 18  1  6
 36 19  1  6
 19 46  1  0
 20 40  1  0
 20 52  1  0
 44 21  1  1
 21 54  1  0
 22 47  1  0
 22 52  2  0
 51 23  1  6
 23 62  1  0
 63 24  1  6
 25 72  1  0
 25 73  2  0
 26 73  1  0
 27 73  1  0
 28 29  1  0
 28 34  1  6
 29 30  1  0
 30 31  1  0
 32 33  1  0
 33 35  1  6
 35 40  1  0
 36 37  1  0
 36 39  1  0
 37 41  1  0
 37 43  1  6
 38 42  1  0
 38 45  1  0
 40 47  2  0
 41 48  1  0
 42 49  1  0
 44 46  1  0
 44 50  1  0
 49 55  2  0
 49 56  1  0
 50 57  1  0
 51 53  1  0
 51 54  1  0
 53 58  1  0
 53 59  1  0
 55 60  1  0
 56 61  2  0
 57 64  2  0
 57 65  1  0
 60 66  2  0
 61 66  1  0
 62 63  1  0
 63 67  1  0
 64 68  1  0
 65 69  2  0
 67 70  1  0
 68 71  2  0
 69 71  1  0
 70 72  1  0
 74 77  1  0
 75 78  1  0
 76 79  1  0
M  END
> <Synonyms>
Angiotensin III

> <Source_Id>
HMDB01036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Angiotensin III

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)O.CC(=O)O.CC(=O)O.CC(=O)O

> <MMDid>
12368

> <Molecular_Formula>
C52H78N12O15

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
12

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1110.570963

$$$$

  SciTegic01210910592D

 56 59  0  0  1  0            999 V2000
   14.6710   -7.2990    0.0000 O   0  0
   12.9300   -8.9940    0.0000 O   0  0
   15.3850   -7.7120    0.0000 O   0  0
   17.5280   -9.7740    0.0000 O   0  0
    9.9630   -9.2070    0.0000 O   0  0
    9.5210   -7.8480    0.0000 O   0  0
   19.6720   -7.7120    0.0000 O   0  0
   15.3850   -6.0620    0.0000 O   0  0
   13.2420   -7.2990    0.0000 N   0  0
   14.6710   -8.9490    0.0000 N   0  0
   11.5320   -8.6970    0.0000 N   0  0
   16.8140   -8.5370    0.0000 N   0  0
   13.9090  -10.2590    0.0000 N   0  0
   18.9580   -8.9490    0.0000 N   0  0
   12.8290  -11.0440    0.0000 N   0  0
   20.3860   -9.7740    0.0000 N   0  0
   12.4880   -7.6350    0.0000 C   0  0  1  0  0  0
   11.9360   -7.0220    0.0000 C   0  0
   12.3480   -6.3070    0.0000 C   0  0
   13.1560   -6.4790    0.0000 C   0  0
   13.9560   -7.7120    0.0000 C   0  0
   13.9560   -8.5370    0.0000 C   0  0  2  0  0  0
   12.3160   -8.4420    0.0000 C   0  0
   13.2420   -8.9490    0.0000 C   0  0
   16.1000   -8.9490    0.0000 C   0  0  1  0  0  0
   16.1000   -9.7740    0.0000 C   0  0  2  0  0  0
   15.3850   -8.5370    0.0000 C   0  0
   10.9190   -8.1450    0.0000 C   0  0  1  0  0  0
   16.8140  -10.1870    0.0000 C   0  0
   13.2420   -9.7740    0.0000 C   0  0
   15.3850  -10.1870    0.0000 C   0  0
   11.0900   -7.3380    0.0000 C   0  0
   18.2430   -8.5370    0.0000 C   0  0  2  0  0  0
   17.5280   -8.9490    0.0000 C   0  0
   16.8140  -11.0120    0.0000 C   0  0
   10.1340   -8.4000    0.0000 C   0  0
   12.5740  -10.2590    0.0000 C   0  0
   18.2430   -7.7120    0.0000 C   0  0
   10.4770   -6.7860    0.0000 C   0  0
   13.6540  -11.0440    0.0000 C   0  0
   20.3860   -8.9490    0.0000 C   0  0  2  0  0  0
   19.6720   -8.5370    0.0000 C   0  0
   21.1010   -8.5370    0.0000 C   0  0
   17.5280   -7.2990    0.0000 C   0  0
    9.6930   -7.0410    0.0000 C   0  0
   10.6490   -5.9790    0.0000 C   0  0
   21.1010   -7.7120    0.0000 C   0  0
   21.8150   -8.9490    0.0000 C   0  0
   16.8140   -7.7120    0.0000 C   0  0
   17.5280   -6.4740    0.0000 C   0  0
    9.0800   -6.4890    0.0000 C   0  0
   10.0360   -5.4270    0.0000 C   0  0
    9.2510   -5.6820    0.0000 C   0  0
   16.1000   -7.2990    0.0000 C   0  0
   16.8140   -6.0620    0.0000 C   0  0
   16.1000   -6.4740    0.0000 C   0  0
  1 21  2  0
  2 23  2  0
  3 27  2  0
  4 34  2  0
  5 36  1  0
  6 36  2  0
  7 42  2  0
  8 56  1  0
  9 17  1  0
  9 20  1  0
  9 21  1  0
 22 10  1  1
 10 27  1  0
 11 23  1  0
 11 28  1  0
 25 12  1  1
 12 34  1  0
 13 30  1  0
 13 40  1  0
 33 14  1  6
 14 42  1  0
 15 37  1  0
 15 40  2  0
 41 16  1  6
 17 18  1  0
 17 23  1  6
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 24  1  0
 24 30  1  0
 25 26  1  0
 25 27  1  0
 26 29  1  0
 26 31  1  6
 28 32  1  6
 28 36  1  0
 29 35  1  0
 30 37  2  0
 32 39  1  0
 33 34  1  0
 33 38  1  0
 38 44  1  0
 39 45  2  0
 39 46  1  0
 41 42  1  0
 41 43  1  0
 43 47  1  0
 43 48  1  0
 44 49  2  0
 44 50  1  0
 45 51  1  0
 46 52  2  0
 49 54  1  0
 50 55  2  0
 51 53  2  0
 52 53  1  0
 54 56  2  0
 55 56  1  0
M  END
> <Synonyms>
Angiotensin IV

> <Source_Id>
HMDB01038

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Angiotensin IV

> <Canonical_Smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)O

> <MMDid>
12369

> <Molecular_Formula>
C40H54N8O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
8

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.406462

$$$$

  SciTegic01210910592D

 40 41  0  0  1  0            999 V2000
   19.2760  -12.9330    0.0000 O   0  0
   17.1330  -13.3460    0.0000 O   0  0
   18.5620  -13.3460    0.0000 O   0  0
   21.4200  -10.8710    0.0000 O   0  0
   25.7060  -10.8710    0.0000 O   0  0
   23.5630  -12.9330    0.0000 O   0  0
   29.9930  -13.3460    0.0000 O   0  0
   18.5620  -11.6960    0.0000 N   0  0
   20.7050  -12.1080    0.0000 N   0  0
   22.8480  -11.6960    0.0000 N   0  0
   24.9920  -12.1080    0.0000 N   0  0
   26.4210  -12.9330    0.0000 N   0  0
   17.1330  -11.6960    0.0000 C   0  0
   16.4180  -12.1080    0.0000 C   0  0
   17.8470  -12.1080    0.0000 C   0  0  1  0  0  0
   19.9900  -11.6960    0.0000 C   0  0  2  0  0  0
   15.7040  -11.6960    0.0000 C   0  0
   16.4180  -12.9330    0.0000 C   0  0
   19.2760  -12.1080    0.0000 C   0  0
   19.9900  -10.8710    0.0000 C   0  0
   17.8470  -12.9330    0.0000 C   0  0
   19.2760  -10.4580    0.0000 C   0  0
   21.4200  -11.6960    0.0000 C   0  0
   18.5620  -10.8710    0.0000 C   0  0
   19.2760   -9.6330    0.0000 C   0  0
   22.1340  -12.1080    0.0000 C   0  0
   26.4210  -12.1080    0.0000 C   0  0  1  0  0  0
   27.1350  -11.6960    0.0000 C   0  0
   17.8470  -10.4580    0.0000 C   0  0
   18.5620   -9.2210    0.0000 C   0  0
   27.8500  -12.1080    0.0000 C   0  0
   25.7060  -11.6960    0.0000 C   0  0
   17.8470   -9.6330    0.0000 C   0  0
   24.2770  -11.6960    0.0000 C   0  0
   23.5630  -12.1080    0.0000 C   0  0
   28.5640  -11.6960    0.0000 C   0  0
   27.8500  -12.9330    0.0000 C   0  0
   29.2790  -12.1080    0.0000 C   0  0
   28.5640  -13.3460    0.0000 C   0  0
   29.2790  -12.9330    0.0000 C   0  0
  1 19  2  0
  2 21  1  0
  3 21  2  0
  4 23  2  0
  5 32  2  0
  6 35  2  0
  7 40  1  0
 15  8  1  6
  8 19  1  0
 16  9  1  6
  9 23  1  0
 10 26  1  0
 10 35  1  0
 11 32  1  0
 11 34  1  0
 27 12  1  6
 13 14  1  0
 13 15  1  0
 14 17  1  0
 14 18  1  0
 15 21  1  0
 16 19  1  0
 16 20  1  0
 20 22  1  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 24 29  1  0
 25 30  2  0
 27 28  1  0
 27 32  1  0
 28 31  1  0
 29 33  2  0
 30 33  1  0
 31 36  2  0
 31 37  1  0
 34 35  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
M  END
> <Synonyms>
Enkephalin L

> <Source_Id>
HMDB01045

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Enkephalin L

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O

> <MMDid>
12370

> <Molecular_Formula>
C28H37N5O7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.2693

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
   10.2730   -6.1950    0.0000 C   0  0
   10.2730   -7.0200    0.0000 N   0  0
   10.9410   -7.5050    0.0000 C   0  0
   10.6860   -8.2890    0.0000 C   0  0
    9.8610   -8.2890    0.0000 C   0  0
    9.6060   -7.5050    0.0000 C   0  0
    8.8210   -7.2500    0.0000 O   0  0
   11.7250   -7.2500    0.0000 C   0  0
   11.8970   -6.4430    0.0000 C   0  0
   12.6810   -6.1880    0.0000 N   0  0
   13.2940   -6.7400    0.0000 C   0  0
   13.1230   -7.5470    0.0000 C   0  0
   12.3380   -7.8020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Synonyms>
Cotinine
cotinine

> <Source_Id>
HMDB01046
CPD-2742

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cotinine

> <Canonical_Smiles>
CN1C(CCC1=O)c2cccnc2

> <MMDid>
12371

> <Molecular_Formula>
C10H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.094963

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 Cl  0  0
    1.6500    0.0000    0.0000 O   0  5
  1  2  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
Hypochlorite
hypochlorite

> <Source_Id>
HMDB01050
CE4633

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hypochlorite

> <Canonical_Smiles>
[O-]Cl

> <MMDid>
12372

> <Molecular_Formula>
ClO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
50.96321871

$$$$

  SciTegic01210910592D

 54 56  0  0  1  0            999 V2000
   18.2290    3.1980    0.0000 S   0  0
    4.9810    2.2650    0.0000 P   0  0
    7.5060    3.4040    0.0000 P   0  0
    8.9330    3.3210    0.0000 P   0  0
    5.3510    4.7630    0.0000 O   0  0
    4.4010    2.8520    0.0000 O   0  0
    3.2790    4.2520    0.0000 O   0  0
    6.8170    3.8570    0.0000 O   0  0
    4.3940    1.6850    0.0000 O   0  0
    5.5610    1.6790    0.0000 O   0  0
    8.1960    2.9510    0.0000 O   0  0
    9.6700    3.6920    0.0000 O   0  0
    5.5670    2.8460    0.0000 O   0  0
    7.0530    2.7140    0.0000 O   0  0
   11.8810    4.8040    0.0000 O   0  0
    7.9590    4.0930    0.0000 O   0  0
    8.5620    4.0580    0.0000 O   0  0
    9.3040    2.5840    0.0000 O   0  0
   12.4760    2.7040    0.0000 O   0  0
   15.3290    2.5390    0.0000 O   0  0
   19.0140    4.3920    0.0000 O   0  0
   21.0820    3.0330    0.0000 O   0  0
    4.2640    5.7530    0.0000 N   0  0
    3.4300    6.7940    0.0000 N   0  0
    5.5330    6.5670    0.0000 N   0  0
    5.3170    7.9790    0.0000 N   0  0
    3.9850    8.4980    0.0000 N   0  0
   13.2600    3.8980    0.0000 N   0  0
   16.1130    3.7330    0.0000 N   0  0
    4.6180    3.6480    0.0000 C   0  0
    4.1030    4.2910    0.0000 C   0  0
    5.3900    3.9390    0.0000 C   0  0
    4.5560    4.9810    0.0000 C   0  0
    6.0800    3.4860    0.0000 C   0  0
    4.7170    6.4420    0.0000 C   0  0
    3.4680    5.9700    0.0000 C   0  0
    4.2010    7.0860    0.0000 C   0  0
   11.0960    3.6100    0.0000 C   0  0
   11.8340    3.9800    0.0000 C   0  0
   10.3590    3.2390    0.0000 C   0  0
    4.5010    7.8550    0.0000 C   0  0
   10.7260    4.3470    0.0000 C   0  0
   11.4670    2.8720    0.0000 C   0  0
    5.8320    7.3360    0.0000 C   0  0
   12.5230    3.5270    0.0000 C   0  0
   13.9500    3.4450    0.0000 C   0  0
   14.6870    3.8160    0.0000 C   0  0
   15.3760    3.3620    0.0000 C   0  0
   16.8030    3.2800    0.0000 C   0  0
   17.5400    3.6510    0.0000 C   0  0
   19.6560    3.1150    0.0000 C   0  0
   18.9660    3.5680    0.0000 C   0  0
   20.3930    3.4860    0.0000 C   0  0
   19.6080    2.2920    0.0000 C   0  0
  1 50  1  0
  1 52  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 13  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 16  2  0
  4 11  1  0
  4 12  1  0
  4 17  1  0
  4 18  2  0
  5 32  1  0
  5 33  1  0
  6 30  1  0
  7 31  1  0
  8 34  1  0
 12 40  1  0
 15 39  1  0
 19 45  2  0
 20 48  2  0
 21 52  2  0
 22 53  1  0
 23 33  1  0
 23 35  1  0
 23 36  1  0
 24 36  2  0
 24 37  1  0
 25 35  2  0
 25 44  1  0
 26 41  1  0
 26 44  2  0
 27 41  1  0
 28 45  1  0
 28 46  1  0
 29 48  1  0
 29 49  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 37  1  0
 37 41  2  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 38 43  1  0
 39 45  1  0
 46 47  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
M  END
> <Synonyms>
(S)-3-Hydroxyisobutyryl-CoA
3-hydroxy-isobutyryl-CoA

> <Source_Id>
HMDB01052
3-HYDROXY-ISOBUTYRYL-COA

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
(S)-3-Hydroxyisobutyryl-CoA

> <Canonical_Smiles>
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12373

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910592D

 31 31  0  0  1  0            999 V2000
    1.9500   -0.7830    0.0000 C   0  0
    1.7940   -1.5930    0.0000 C   0  0
    1.0140   -1.8630    0.0000 C   0  0
    0.3910   -1.3230    0.0000 C   0  0
   -0.3890   -1.5930    0.0000 C   0  0
   -0.5450   -2.4030    0.0000 C   0  0
   -1.3240   -2.6730    0.0000 C   0  0
    0.0790   -2.9430    0.0000 C   0  0
    0.8580   -2.6730    0.0000 C   0  0
    1.4820   -3.2130    0.0000 C   0  0
    1.3260   -4.0240    0.0000 C   0  0
    0.5470   -4.2940    0.0000 C   0  0
    1.9500   -4.5640    0.0000 C   0  0
    2.4180   -2.1330    0.0000 C   0  0
    3.1970   -1.8630    0.0000 C   0  0
    3.8210   -2.4030    0.0000 O   0  0
    4.6000   -2.1330    0.0000 P   0  0
    4.3300   -1.3540    0.0000 O   0  0
    4.8700   -2.9130    0.0000 O   0  0
    5.3800   -1.8630    0.0000 O   0  0
    6.0040   -2.4030    0.0000 C   0  0  1  0  0  0
    6.7830   -2.1330    0.0000 C   0  0  1  0  0  0
    7.4070   -2.6730    0.0000 C   0  0  2  0  0  0
    7.2510   -3.4840    0.0000 C   0  0  1  0  0  0
    6.4710   -3.7540    0.0000 C   0  0  2  0  0  0
    5.8480   -3.2130    0.0000 O   0  0
    6.3150   -4.5640    0.0000 C   0  0
    5.5360   -4.8340    0.0000 O   0  0
    7.8740   -4.0240    0.0000 O   0  0
    8.1860   -2.4030    0.0000 O   0  0
    6.9390   -1.3230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 21 20  1  1
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 31  1  6
 23 24  1  0
 23 30  1  1
 24 25  1  0
 24 29  1  6
 25 26  1  0
 25 27  1  1
 27 28  1  0
M  END
> <Synonyms>
Dolichyl b-D-glucosyl phosphate

> <Source_Id>
HMDB01054

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichyl b-D-glucosyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)/CCC=C(C)C

> <MMDid>
12374

> <Molecular_Formula>
C21H39O9P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.233172

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   18.2960    3.3030    0.0000 S   0  0
    5.0410    2.4550    0.0000 P   0  0
    7.5740    3.5780    0.0000 P   0  0
    9.0000    3.4860    0.0000 P   0  0
    5.4280    4.9510    0.0000 O   0  0
    4.4650    3.0460    0.0000 O   0  0
    3.3520    4.4540    0.0000 O   0  0
    6.8870    4.0350    0.0000 O   0  0
    4.4510    1.8790    0.0000 O   0  0
    5.6180    1.8650    0.0000 O   0  0
    8.2610    3.1200    0.0000 O   0  0
    5.6320    3.0320    0.0000 O   0  0
    9.7390    3.8520    0.0000 O   0  0
    7.1170    2.8910    0.0000 O   0  0
   11.9580    4.9500    0.0000 O   0  0
    8.0310    4.2640    0.0000 O   0  0
    8.6340    4.2260    0.0000 O   0  0
    9.3660    2.7470    0.0000 O   0  0
   12.5390    2.8460    0.0000 O   0  0
   15.3910    2.6630    0.0000 O   0  0
   19.0880    4.4920    0.0000 O   0  0
   21.9400    4.3090    0.0000 O   0  0
   22.5740    3.0290    0.0000 O   0  0
    4.3470    5.9470    0.0000 N   0  0
    3.5190    6.9940    0.0000 N   0  0
    5.6210    6.7530    0.0000 N   0  0
    5.4140    8.1670    0.0000 N   0  0
    4.0860    8.6950    0.0000 N   0  0
   13.3310    4.0350    0.0000 N   0  0
   16.1830    3.8520    0.0000 N   0  0
    4.6880    3.8400    0.0000 C   0  0
    4.1760    4.4870    0.0000 C   0  0
    5.4610    4.1260    0.0000 C   0  0
    4.6340    5.1740    0.0000 C   0  0
    6.1480    3.6690    0.0000 C   0  0
    4.8040    6.6340    0.0000 C   0  0
    3.5530    6.1700    0.0000 C   0  0
    4.2930    7.2810    0.0000 C   0  0
   11.1650    3.7610    0.0000 C   0  0
   11.9050    4.1260    0.0000 C   0  0
   10.4260    3.3950    0.0000 C   0  0
    4.5970    8.0480    0.0000 C   0  0
   10.8000    4.5000    0.0000 C   0  0
   11.5310    3.0210    0.0000 C   0  0
    5.9250    7.5200    0.0000 C   0  0
   12.5920    3.6690    0.0000 C   0  0
   14.0180    3.5780    0.0000 C   0  0
   14.7570    3.9440    0.0000 C   0  0
   15.4440    3.4860    0.0000 C   0  0
   16.8700    3.3950    0.0000 C   0  0
   17.6090    3.7610    0.0000 C   0  0
   19.0350    3.6690    0.0000 C   0  0
   19.7220    3.2120    0.0000 C   0  0
   20.4610    3.5780    0.0000 C   0  0
   21.1480    3.1200    0.0000 C   0  0
   20.5140    4.4010    0.0000 C   0  0
   21.8870    3.4860    0.0000 C   0  0
  1 51  1  0
  1 52  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 16  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 33  1  0
  5 34  1  0
  6 31  1  0
  7 32  1  0
  8 35  1  0
 13 41  1  0
 15 40  1  0
 19 46  2  0
 20 49  2  0
 21 52  2  0
 22 57  1  0
 23 57  2  0
 24 34  1  0
 24 36  1  0
 24 37  1  0
 25 37  2  0
 25 38  1  0
 26 36  2  0
 26 45  1  0
 27 42  1  0
 27 45  2  0
 28 42  1  0
 29 46  1  0
 29 47  1  0
 30 49  1  0
 30 50  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 36 38  1  0
 38 42  2  0
 39 40  1  0
 39 41  1  0
 39 43  1  0
 39 44  1  0
 40 46  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 55 57  1  0
M  END
> <Synonyms>
3-Methylglutaconyl-CoA

> <Source_Id>
HMDB01057

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylglutaconyl-CoA

> <Canonical_Smiles>
C\C(=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)\CC(=O)O

> <MMDid>
12375

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   -0.6760    1.3260    0.0000 C   0  0  2  0  0  0
   -0.0080    0.8410    0.0000 C   0  0  2  0  0  0
   -0.2630    0.0560    0.0000 C   0  0  1  0  0  0
   -1.0880    0.0560    0.0000 C   0  0  1  0  0  0
   -1.3430    0.8410    0.0000 O   0  0
   -0.6760    2.1510    0.0000 C   0  0
   -1.5730   -0.6110    0.0000 C   0  0
    0.2220   -0.6110    0.0000 O   0  0
    0.7760    1.0960    0.0000 O   0  0
   -1.3900    2.5630    0.0000 O   0  0
   -2.3940   -0.5250    0.0000 O   0  0
   -1.3900    3.3880    0.0000 P   0  0
   -0.5650    3.3880    0.0000 O   0  0
   -2.2150    3.3880    0.0000 O   0  0
   -1.3900    4.2130    0.0000 O   0  0
   -2.7290    0.2280    0.0000 P   0  0
   -1.9760    0.5640    0.0000 O   0  0
   -3.4830   -0.1070    0.0000 O   0  0
   -3.0650    0.9820    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  6
  2  3  1  0
  2  9  1  1
  3  4  1  0
  3  8  1  6
  4  5  1  0
  4  7  1  6
  6 10  1  0
  7 11  1  0
 10 12  1  0
 11 16  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
M  END
> <Synonyms>
Fructose 1,6-bisphosphate

> <Source_Id>
HMDB01058

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fructose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1COP(=O)(O)O

> <MMDid>
12376

> <Molecular_Formula>
C6H14O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.001139

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    3.4690    2.8060    0.0000 P   0  0
    5.6130    2.3930    0.0000 P   0  0
    2.0400    1.1560    0.0000 P   0  0
    4.8980   -1.3190    0.0000 P   0  0
    4.1840    2.3930    0.0000 O   0  0
    5.6130    1.5680    0.0000 O   0  0
    2.7550    1.5680    0.0000 O   0  0
    4.1840   -0.9070    0.0000 O   0  0
    5.6130   -0.0820    0.0000 O   0  0
    2.7550   -0.0820    0.0000 O   0  0
    3.8820    3.5200    0.0000 O   0  0
    2.7550    3.2180    0.0000 O   0  0
    6.4380    2.3930    0.0000 O   0  0
    5.6130    3.2180    0.0000 O   0  0
    1.6280    1.8700    0.0000 O   0  0
    1.3260    0.7430    0.0000 O   0  0
    4.4860   -2.0340    0.0000 O   0  0
    5.6130   -1.7320    0.0000 O   0  0
    3.0570    2.0910    0.0000 O   0  0
    4.7880    2.3930    0.0000 O   0  0
    2.4530    0.4410    0.0000 O   0  0
    5.3110   -0.6050    0.0000 O   0  0
    4.1840    1.5680    0.0000 C   0  0
    4.8980    1.1560    0.0000 C   0  0  1  0  0  0
    3.4690    1.1560    0.0000 C   0  0  2  0  0  0
    4.1840   -0.0820    0.0000 C   0  0
    4.8980    0.3310    0.0000 C   0  0  2  0  0  0
    3.4690    0.3310    0.0000 C   0  0  2  0  0  0
  1  5  1  0
  1 11  1  0
  1 12  1  0
  1 19  2  0
  2  6  1  0
  2 13  1  0
  2 14  1  0
  2 20  2  0
  3  7  1  0
  3 15  1  0
  3 16  1  0
  3 21  2  0
  4  8  1  0
  4 17  1  0
  4 18  1  0
  4 22  2  0
  5 23  1  0
 24  6  1  6
 25  7  1  6
  8 26  1  0
 27  9  1  1
 28 10  1  6
 23 24  1  0
 23 25  1  0
 24 27  1  0
 25 28  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
Inositol 1,3,4,5-tetraphosphate

> <Source_Id>
HMDB01059

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Inositol 1,3,4,5-tetraphosphate

> <Canonical_Smiles>
O[C@H]1C(OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
12377

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910592D

 53 53  0  0  1  0            999 V2000
    8.9780  -21.2620    0.0000 C   0  0
    9.6920  -21.6740    0.0000 C   0  0
    9.6920  -22.4990    0.0000 C   0  0
    8.9780  -22.9120    0.0000 C   0  0
    8.2630  -22.4990    0.0000 C   0  0
    8.2630  -21.6740    0.0000 C   0  0
    8.9780  -23.7370    0.0000 C   0  0
    8.2630  -24.1490    0.0000 C   0  0
    8.2630  -24.9740    0.0000 C   0  0
    7.5490  -25.3870    0.0000 C   0  0
    7.5490  -26.2120    0.0000 C   0  0
    6.8340  -26.6240    0.0000 C   0  0
    6.8340  -27.4490    0.0000 C   0  0
    6.1200  -27.8620    0.0000 C   0  0
    6.1200  -28.6870    0.0000 C   0  0
    5.4050  -29.0990    0.0000 C   0  0
    5.4050  -29.9240    0.0000 C   0  0
    4.6910  -30.3370    0.0000 C   0  0
    4.6910  -31.1620    0.0000 C   0  0
    3.9760  -31.5740    0.0000 C   0  0
    3.9760  -32.3990    0.0000 C   0  0
    3.2620  -32.8120    0.0000 C   0  0
    3.2620  -33.6370    0.0000 C   0  0
    2.5480  -34.0490    0.0000 C   0  0
    2.5480  -34.8740    0.0000 C   0  0
    1.8330  -35.2870    0.0000 C   0  0
    1.8330  -36.1120    0.0000 C   0  0
    1.1190  -36.5240    0.0000 C   0  0
    1.1190  -37.3490    0.0000 C   0  0
    0.4040  -37.7620    0.0000 C   0  0
    0.4040  -38.5870    0.0000 C   0  0
   -0.3100  -38.9990    0.0000 C   0  0
   -0.3100  -39.8240    0.0000 C   0  0
   -1.0250  -40.2370    0.0000 C   0  0
   -1.0250  -41.0620    0.0000 C   0  0
   -1.7390  -41.4740    0.0000 C   0  0
   -1.7390  -42.2990    0.0000 C   0  0
   -2.4540  -42.7120    0.0000 C   0  0
    8.9780  -25.3870    0.0000 C   0  0
    7.5490  -27.8620    0.0000 C   0  0
    6.1200  -30.3370    0.0000 C   0  0
    4.6910  -32.8120    0.0000 C   0  0
    3.2620  -35.2870    0.0000 C   0  0
    1.8330  -37.7620    0.0000 C   0  0
    0.4040  -40.2370    0.0000 C   0  0
   -1.0250  -42.7120    0.0000 C   0  0
   10.4070  -22.9120    0.0000 C   0  0
   10.4070  -21.2620    0.0000 O   0  0
    7.5490  -22.9120    0.0000 O   0  0
    7.5490  -21.2620    0.0000 O   0  0
    7.5490  -20.4370    0.0000 C   0  0
    8.9780  -20.4370    0.0000 O   0  0
    8.2630  -20.0240    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1 52  1  0
  2  3  1  0
  2 48  1  0
  3  4  2  0
  3 47  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  5 49  1  0
  6 50  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 39  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 40  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 41  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 42  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 43  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 44  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 45  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 46  1  0
 50 51  1  0
 52 53  1  0
M  END
> <Synonyms>
Ubiquinol

> <Source_Id>
HMDB01060

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ubiquinol

> <Canonical_Smiles>
COC1=C(OC)C(O)C(=C(C)C1O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
12378

> <Molecular_Formula>
C49H78O4

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.59001

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    2.3640    0.2060    0.0000 I   0  2
    2.7770    0.9210    0.0000 O   0  5
    2.7770   -0.5080    0.0000 O   0  5
    1.5390    0.2060    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  4   1   2   2  -1   3  -1   4  -1
M  END
> <Synonyms>
Iodate

> <Source_Id>
HMDB01061

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Iodate

> <Canonical_Smiles>
[O-][I+2]([O-])[O-]

> <MMDid>
12379

> <Molecular_Formula>
IO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
174.888664

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   12.9850  -14.2460    0.0000 C   0  0
   13.6790  -14.6920    0.0000 C   0  0
   14.4120  -14.3150    0.0000 C   0  0
   15.1060  -14.7610    0.0000 C   0  0
   15.8400  -14.3840    0.0000 C   0  0
   16.5340  -14.8300    0.0000 C   0  0
   17.2670  -14.4520    0.0000 C   0  0
   17.9610  -14.8980    0.0000 C   0  0
   18.6940  -14.5210    0.0000 C   0  0
   18.7340  -13.6970    0.0000 C   0  0
   19.4680  -13.3190    0.0000 C   0  0
   20.1610  -13.7650    0.0000 C   0  0
   20.8950  -13.3880    0.0000 C   0  0
   21.5890  -13.8340    0.0000 C   0  0
   22.3220  -13.4560    0.0000 C   0  0
   23.0160  -13.9030    0.0000 C   0  0
   23.7490  -13.5250    0.0000 C   0  0
   24.4430  -13.9710    0.0000 C   0  0
   24.4040  -14.7960    0.0000 O   0  0
   25.1770  -13.5940    0.0000 S   0  0
   25.8700  -14.0400    0.0000 C   0  0
   26.6040  -13.6620    0.0000 C   0  0
   27.2980  -14.1090    0.0000 N   0  0
   28.0310  -13.7310    0.0000 C   0  0
   28.0710  -12.9070    0.0000 O   0  0
   28.7250  -14.1780    0.0000 C   0  0
   29.4580  -13.8000    0.0000 C   0  0
   30.1520  -14.2460    0.0000 N   0  0
   30.8860  -13.8680    0.0000 C   0  0
   30.9250  -13.0440    0.0000 O   0  0
   31.5800  -14.3150    0.0000 C   0  0
   31.5400  -15.1390    0.0000 O   0  0
   32.3130  -13.9370    0.0000 C   0  0
   31.9350  -13.2040    0.0000 C   0  0
   32.6910  -14.6710    0.0000 C   0  0
   33.0460  -13.5590    0.0000 C   0  0
   33.7400  -14.0060    0.0000 O   0  0
   34.4740  -13.6280    0.0000 P   0  0
   34.0960  -12.8950    0.0000 O   0  0
   34.8520  -14.3620    0.0000 O   0  0
   35.2070  -13.2500    0.0000 O   0  0
   35.9010  -13.6970    0.0000 P   0  0
   35.4550  -14.3910    0.0000 O   0  0
   36.3480  -13.0030    0.0000 O   0  0
   36.5950  -14.1430    0.0000 O   0  0
   37.3280  -13.7650    0.0000 C   0  0
   38.0220  -14.2120    0.0000 C   0  0
   38.7910  -13.9130    0.0000 O   0  0
   39.3130  -14.5520    0.0000 C   0  0
   38.8670  -15.2460    0.0000 C   0  0
   39.1660  -16.0150    0.0000 O   0  0
   38.0690  -15.0360    0.0000 C   0  0
   37.4300  -15.5570    0.0000 O   0  0
   36.6590  -15.2650    0.0000 P   0  0
   36.9510  -14.4940    0.0000 O   0  0
   36.3660  -16.0360    0.0000 O   0  0
   35.8870  -14.9730    0.0000 O   0  0
   40.1370  -14.5050    0.0000 N   0  0
   40.5830  -13.8110    0.0000 C   0  0
   41.3810  -14.0210    0.0000 N   0  0
   41.4280  -14.8450    0.0000 C   0  0
   42.0710  -15.3610    0.0000 C   0  0
   42.8400  -15.0620    0.0000 N   0  0
   41.9450  -16.1770    0.0000 N   0  0
   41.1760  -16.4760    0.0000 C   0  0
   40.5330  -15.9590    0.0000 N   0  0
   40.6590  -15.1440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 48 49  1  0
 49 50  1  0
 49 58  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 58 59  1  0
 58 67  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 61 67  2  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
M  END
> <Synonyms>
Linoleoyl-CoA

> <Source_Id>
HMDB01064

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Linoleoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12380

> <Molecular_Formula>
C39H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.34488

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   -0.8330    1.2900    0.0000 C   0  0
   -0.1190    0.8770    0.0000 C   0  0  2  0  0  0
   -0.1190    0.0520    0.0000 C   0  0  1  0  0  0
   -0.8330   -0.3600    0.0000 C   0  0  1  0  0  0
   -1.5480    0.0520    0.0000 C   0  0  2  0  0  0
   -1.5480    0.8770    0.0000 O   0  0
   -2.2620   -0.3600    0.0000 C   0  0
    0.5960    1.2900    0.0000 O   0  0
    0.5960   -0.3600    0.0000 O   0  0
   -0.8330   -1.1850    0.0000 O   0  0
   -0.4460    2.0180    0.0000 C   0  0
   -0.8830    2.7180    0.0000 O   0  0
   -2.9770    0.0520    0.0000 O   0  0
   -1.2210    2.0180    0.0000 O   0  0
   -2.9770    0.8770    0.0000 P   0  0
   -2.1520    0.8770    0.0000 O   0  0
   -3.8020    0.8770    0.0000 O   0  0
   -2.9770    1.7020    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 11  1  0
  1 14  1  0
  2  3  1  0
  2  8  1  1
  3  4  1  0
  3  9  1  6
  4  5  1  0
  4 10  1  6
  5  6  1  0
  5  7  1  1
  7 13  1  0
 11 12  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
M  END
> <Synonyms>
D-Sedoheptulose 7-phosphate

> <Source_Id>
HMDB01068

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Sedoheptulose 7-phosphate

> <Canonical_Smiles>
OCC1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
12381

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    5.4320   -8.4150    0.0000 C   0  0
    5.4320   -9.2400    0.0000 C   0  0
    6.2160   -9.4950    0.0000 C   0  0
    6.2160   -8.1610    0.0000 C   0  0
    6.7010   -8.8280    0.0000 O   0  0
    6.4710  -10.2800    0.0000 C   0  0
    6.4710   -7.3760    0.0000 N   0  0
    5.9860   -6.7080    0.0000 C   0  0
    6.4710   -6.0410    0.0000 N   0  0
    7.2560   -6.2960    0.0000 C   0  0
    7.2560   -7.1210    0.0000 C   0  0
    7.9700   -5.8830    0.0000 C   0  0
    8.6850   -6.2960    0.0000 N   0  0
    8.6850   -7.1210    0.0000 C   0  0
    7.9700   -7.5330    0.0000 N   0  0
    9.3990   -7.5330    0.0000 N   0  0
    9.3990   -8.3580    0.0000 C   0  0
    8.6850   -8.7710    0.0000 C   0  0
    8.6850   -9.5960    0.0000 C   0  0
    9.3990  -10.0080    0.0000 C   0  0
   10.1140   -9.5960    0.0000 C   0  0
   10.1140   -8.7710    0.0000 C   0  0
    7.9700   -5.0580    0.0000 N   0  0
    4.7640   -7.9300    0.0000 O   0  0
    4.7640   -9.7250    0.0000 O   0  0
    7.2780  -10.4520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 24  1  0
  2  3  1  0
  2 25  1  0
  3  5  1  0
  3  6  1  0
  4  5  1  0
  4  7  1  0
  6 26  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 15  2  0
 12 13  1  0
 12 23  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Synonyms>
2-Phenylaminoadenosine

> <Source_Id>
HMDB01069

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Phenylaminoadenosine

> <Canonical_Smiles>
Nc1nc(Nc2ccccc2)nc3c1ncn3C4OC(CO)C(O)C4O

> <MMDid>
12382

> <Molecular_Formula>
C16H18N6O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.138954

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   24.7440   -6.1790    0.0000 S   0  0
   37.9820   -5.1190    0.0000 P   0  0
   35.4680   -6.2820    0.0000 P   0  0
   34.0410   -6.2130    0.0000 P   0  0
   37.6360   -7.6210    0.0000 O   0  0
   38.5680   -5.7000    0.0000 O   0  0
   39.7040   -7.0900    0.0000 O   0  0
   36.1620   -6.7280    0.0000 O   0  0
   38.5630   -4.5330    0.0000 O   0  0
   37.3960   -4.5380    0.0000 O   0  0
   34.7740   -5.8360    0.0000 O   0  0
   37.4010   -5.7050    0.0000 O   0  0
   33.3070   -6.5910    0.0000 O   0  0
   35.9140   -5.5880    0.0000 O   0  0
   35.0220   -6.9760    0.0000 O   0  0
   31.1070   -7.7240    0.0000 O   0  0
   34.4180   -6.9470    0.0000 O   0  0
   33.6630   -5.4800    0.0000 O   0  0
   30.4920   -5.6300    0.0000 O   0  0
   27.6380   -5.4920    0.0000 O   0  0
   23.9700   -7.3810    0.0000 O   0  0
   38.7320   -8.6000    0.0000 N   0  0
   39.5770   -9.6330    0.0000 N   0  0
   37.4720   -9.4260    0.0000 N   0  0
   37.7020  -10.8360    0.0000 N   0  0
   39.0380  -11.3430    0.0000 N   0  0
   29.7190   -6.8310    0.0000 N   0  0
   26.8650   -6.6940    0.0000 N   0  0
   38.3580   -6.4980    0.0000 C   0  0
   38.8800   -7.1370    0.0000 C   0  0
   37.5890   -6.7970    0.0000 C   0  0
   38.4340   -7.8310    0.0000 C   0  0
   36.8950   -6.3500    0.0000 C   0  0
   38.2860   -9.2930    0.0000 C   0  0
   39.5300   -8.8100    0.0000 C   0  0
   38.8080   -9.9320    0.0000 C   0  0
   31.8800   -6.5220    0.0000 C   0  0
   38.5160  -10.7040    0.0000 C   0  0
   31.1460   -6.9000    0.0000 C   0  0
   32.6130   -6.1440    0.0000 C   0  0
   32.2580   -7.2560    0.0000 C   0  0
   31.5020   -5.7890    0.0000 C   0  0
   37.1800  -10.1970    0.0000 C   0  0
   30.4530   -6.4540    0.0000 C   0  0
   29.0250   -6.3850    0.0000 C   0  0
   28.2920   -6.7630    0.0000 C   0  0
   21.1550   -6.4190    0.0000 C   0  0
   21.8890   -6.0420    0.0000 C   0  0
   20.4620   -5.9730    0.0000 C   0  0
   22.5830   -6.4880    0.0000 C   0  0
   27.5980   -6.3160    0.0000 C   0  0
   19.7280   -6.3500    0.0000 C   0  0
   23.3160   -6.1100    0.0000 C   0  0
   26.1710   -6.2480    0.0000 C   0  0
   19.0340   -5.9040    0.0000 C   0  0
   24.0100   -6.5570    0.0000 C   0  0
   25.4370   -6.6250    0.0000 C   0  0
  1 56  1  0
  1 57  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
  6 29  1  0
  7 30  1  0
  8 33  1  0
 13 40  1  0
 16 39  1  0
 19 44  2  0
 20 51  2  0
 21 56  2  0
 22 32  1  0
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 43  1  0
 25 38  1  0
 25 43  2  0
 26 38  1  0
 27 44  1  0
 27 45  1  0
 28 51  1  0
 28 54  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 36 38  2  0
 37 39  1  0
 37 40  1  0
 37 41  1  0
 37 42  1  0
 39 44  1  0
 45 46  1  0
 46 51  1  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 49 52  1  0
 50 53  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
M  END
> <Synonyms>
Octanoyl-CoA
octanoyl-CoA
Octanoyl-Coenzyme A

> <Source_Id>
HMDB01070
OCTANOYL-COA
DB02910

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Octanoyl-CoA

> <Canonical_Smiles>
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12383

> <Molecular_Formula>
C29H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.21968

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   11.4330  -11.4740    0.0000 O   0  0
   11.0970  -10.7200    0.0000 C   0  0
   11.5820  -10.0530    0.0000 C   0  0  1  0  0  0
   11.3270   -9.2680    0.0000 O   0  0
   11.9950   -8.7830    0.0000 C   0  0  2  0  0  0
   11.4430   -8.1700    0.0000 O   0  0
   12.5470   -8.1700    0.0000 C   0  0
   12.2920   -7.3860    0.0000 O   0  0
   12.8440   -6.7720    0.0000 P   0  0
   13.4570   -7.3240    0.0000 O   0  0
   12.2310   -6.2200    0.0000 O   0  0
   13.3960   -6.1590    0.0000 O   0  0
   12.6620   -9.2680    0.0000 C   0  0  1  0  0  0
   13.4470   -9.0130    0.0000 O   0  0
   12.4070  -10.0530    0.0000 C   0  0  2  0  0  0
   12.8920  -10.7200    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  6
  5 13  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
M  END
> <Synonyms>
Fructose 1-phosphate

> <Source_Id>
HMDB01076

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fructose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
12384

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 82 87  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  1
    4.6940   -0.9820    0.0000 O   0  0
    2.7570   -1.8790    0.0000 O   0  0
    2.7570   -0.0840    0.0000 O   0  0
    1.4060   -5.1210    0.0000 O   0  0
    2.1740   -6.8010    0.0000 O   0  0
    3.5890   -6.6000    0.0000 O   0  0
   -4.2720   -7.9270    0.0000 O   0  0
    4.9020   -9.4550    0.0000 O   0  0
   -1.3300   -6.9210    0.0000 O   0  0
    4.7900  -10.8790    0.0000 O   0  0
   -2.4260   -6.0040    0.0000 O   0  0
    1.5170  -13.8060    0.0000 O   0  0
   -5.0470  -10.2630    0.0000 O   0  0
    0.3060  -14.5650    0.0000 O   0  0
   -5.6750   -8.9800    0.0000 O   0  0
    0.0600   -7.7650    0.0000 N   0  0
    1.1520   -8.8930    0.0000 N   0  5
   -1.5020   -8.9880    0.0000 N   0  0
   -0.1220  -10.4140    0.0000 N   0  0
    2.7370   -5.6400    0.0000 N   0  0
    4.4640    0.4700    0.0000 N   0  0
   -3.8940   -6.5490    0.0000 N   0  0
    4.4640    1.8050    0.0000 N   0  0
    5.9630    0.3130    0.0000 N   0  0
    6.6780    1.5500    0.0000 N   0  0
    5.9630    2.7880    0.0000 N   0  0
    0.8350   -7.4820    0.0000 C   0  0  1  0  0  0
    1.6120   -8.2080    0.0000 C   0  0
    0.8050   -6.6580    0.0000 C   0  0  2  0  0  0
    4.4640   -2.4340    0.0000 C   0  5
    2.4060   -8.4350    0.0000 C   0  0  1  0  0  0
   -0.4480   -7.1160    0.0000 C   0  0
    1.6600   -9.5420    0.0000 C   0  0
    2.4350   -9.2590    0.0000 C   0  0  2  0  0  0
    0.0120   -6.4310    0.0000 C   0  0  1  0  0  0
   -1.8640   -8.2470    0.0000 C   0  0
    0.5110  -10.9440    0.0000 C   0  0
   -0.8210  -10.8520    0.0000 C   0  0
   -2.0940   -9.5620    0.0000 C   0  0
    1.5860   -7.1400    0.0000 C   0  0
   -1.2230   -7.3990    0.0000 C   0  0
    1.2100  -10.5060    0.0000 C   0  0
   -2.6810   -8.3630    0.0000 C   0  0  2  0  0  0
   -0.6200  -11.6520    0.0000 C   0  0
    0.2030  -11.7090    0.0000 C   0  0  2  0  0  0
   -2.8230   -9.1760    0.0000 C   0  0  2  0  0  0
    4.2090   -1.6490    0.0000 C   0  0  2  0  0  0
    1.6210   -6.5330    0.0000 C   0  0
    1.1220   -5.8960    0.0000 C   0  0
   -1.7320  -10.3030    0.0000 C   0  0
    3.0550   -7.9260    0.0000 C   0  0
    3.2580   -9.3240    0.0000 C   0  0
   -0.2710   -5.6560    0.0000 C   0  0
    2.8060   -9.9960    0.0000 C   0  0
    3.4250   -1.3940    0.0000 C   0  0  2  0  0  0
   -2.8900   -7.5650    0.0000 C   0  0
   -1.7140   -6.7360    0.0000 C   0  0
    0.6410  -12.4080    0.0000 C   0  0
    1.8280  -11.0520    0.0000 C   0  0
   -3.5640   -9.5380    0.0000 C   0  0
   -3.4720   -8.1280    0.0000 C   0  0
   -1.3920  -11.9430    0.0000 C   0  0
   -0.7710  -12.4630    0.0000 C   0  0
    1.9210   -5.7650    0.0000 C   0  0
    3.6120  -10.0690    0.0000 C   0  0
   -1.0840   -5.5140    0.0000 C   0  0
    3.4250   -0.5690    0.0000 C   0  0  2  0  0  0
    2.9390   -7.1090    0.0000 C   0  0
    4.2090   -0.3140    0.0000 C   0  0  1  0  0  0
    0.2540  -13.1370    0.0000 C   0  0
   -4.2490   -9.0780    0.0000 C   0  0
   -3.6860   -7.3470    0.0000 C   0  0
    4.4350  -10.1340    0.0000 C   0  0
   -1.6130   -6.1460    0.0000 C   0  0
    0.6920  -13.8360    0.0000 C   0  0
   -4.9900   -9.4400    0.0000 C   0  0
    5.2490    0.7250    0.0000 C   0  0
    3.9790    1.1380    0.0000 C   0  0
    5.2490    1.5500    0.0000 C   0  0
    5.9630    1.9630    0.0000 C   0  0
    6.6780    0.7250    0.0000 C   0  0
  2 48  1  0
  2 70  1  0
 56  3  1  1
 68  4  1  1
  5 65  2  0
  6 69  1  0
  7 69  2  0
  8 73  2  0
  9 74  1  0
 10 75  1  0
 11 74  2  0
 12 75  2  0
 13 76  1  0
 14 77  1  0
 15 76  2  0
 16 77  2  0
 17 28  1  0
 17 33  2  0
 18 29  1  0
 18 34  1  0
 19 37  1  0
 19 40  2  0
 20 38  2  0
 20 39  1  0
 21 65  1  0
 70 22  1  6
 22 78  1  0
 22 79  1  0
 23 73  1  0
 24 79  2  0
 24 80  1  0
 25 78  2  0
 25 82  1  0
 26 81  1  0
 26 82  2  0
 27 81  1  0
 28 29  1  6
 28 30  1  0
 28 41  1  1
 29 32  1  0
 30 36  1  0
 30 49  1  6
 30 50  1  1
 48 31  1  6
 32 35  1  0
 32 52  1  6
 33 36  1  0
 33 42  1  0
 34 35  1  0
 34 43  2  0
 35 53  1  1
 35 55  1  6
 36 54  1  1
 37 42  2  0
 37 44  1  0
 38 43  1  0
 38 46  1  0
 39 45  1  0
 39 51  2  0
 40 47  1  0
 40 51  1  0
 42 58  1  0
 43 60  1  0
 44 47  1  0
 44 57  1  6
 44 62  1  1
 45 46  1  0
 45 63  1  0
 45 64  1  0
 46 59  1  1
 47 61  1  1
 48 56  1  0
 49 65  1  0
 52 69  1  0
 53 66  1  0
 54 67  1  0
 56 68  1  0
 57 73  1  0
 59 71  1  0
 61 72  1  0
 66 74  1  0
 67 75  1  0
 68 70  1  0
 71 76  1  0
 72 77  1  0
 78 80  1  0
 80 81  2  0
M  CHG  3   1   3  18  -1  31  -1
M  END
> <Synonyms>
Adenosyl cobyrinic acid a,c diamide

> <Source_Id>
HMDB01083

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adenosyl cobyrinic acid a,c diamide

> <Canonical_Smiles>
[Co+3].C\C\1=C/2\[N-]C([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]3(C)N=C([C@@H](CCC(=O)O)[C@]3(C)CC(=O)N)\C(=C\4/N=C(\C=C\5/N=C1[C@@H](CCC(=O)O)C5(C)C)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)N)\C.[CH2-][C@H]6O[C@H]([
C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78

> <MMDid>
12385

> <Molecular_Formula>
C55H73CoN11O15

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
11

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1186.4625132

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    4.8570   -1.3830    0.0000 C   0  0
    5.1370   -0.6070    0.0000 C   0  0
    4.6060    0.0240    0.0000 C   0  0
    3.7930   -0.1210    0.0000 C   0  0
    3.5130   -0.8970    0.0000 C   0  0  2  0  0  0
    4.0450   -1.5280    0.0000 C   0  0
    3.2620    0.5100    0.0000 C   0  0
    2.4490    0.3640    0.0000 C   0  0
    2.1690   -0.4120    0.0000 C   0  0
    2.7010   -1.0420    0.0000 C   0  0
    1.3570   -0.5570    0.0000 C   0  0  1  0  0  0
    1.0770   -1.3330    0.0000 C   0  0  2  0  0  0
    1.6080   -1.9630    0.0000 C   0  0
    2.4210   -1.8180    0.0000 C   0  0
    0.7060   -0.0500    0.0000 C   0  0
    0.0230   -0.5130    0.0000 C   0  0
    0.2520   -1.3060    0.0000 C   0  0
    5.9490   -0.4610    0.0000 O   0  0
    3.2330   -1.6730    0.0000 C   0  0
    0.7170   -2.0750    0.0000 C   0  0
   -0.2540   -1.9570    0.0000 C   0  0  2  0  0  0
    0.0570   -2.7210    0.0000 C   0  0
   -1.0720   -1.8440    0.0000 C   0  0
   -1.5780   -2.4960    0.0000 C   0  0
   -2.3950   -2.3830    0.0000 C   0  0
   -2.7060   -1.6190    0.0000 C   0  0
   -2.2000   -0.9670    0.0000 C   0  0
   -3.5230   -1.5060    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
5a-Cholesta-8,24-dien-3-one

> <Source_Id>
HMDB01093

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Cholesta-8,24-dien-3-one

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)CC4CC3

> <MMDid>
12386

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   -1.3480    1.8120    0.0000 C   0  0
   -1.0930    1.0270    0.0000 N   0  0
   -1.5780    0.3600    0.0000 C   0  0
   -1.0930   -0.3080    0.0000 N   0  3
   -0.3080   -0.0530    0.0000 C   0  0
   -0.3080    0.7720    0.0000 C   0  0
    0.4060    1.1850    0.0000 C   0  0
    0.4060    2.0100    0.0000 O   0  0
    1.1210    0.7720    0.0000 N   0  0
    1.1210   -0.0530    0.0000 C   0  0
    0.4060   -0.4650    0.0000 N   0  0
    1.8350   -0.4650    0.0000 N   0  0
   -1.3480   -1.0920    0.0000 C   0  0  1  0  0  0
   -0.8630   -1.7600    0.0000 C   0  0  1  0  0  0
   -1.3480   -2.4270    0.0000 C   0  0  1  0  0  0
   -2.1320   -2.1720    0.0000 C   0  0  2  0  0  0
   -2.1320   -1.3470    0.0000 O   0  0
   -2.8000   -2.6570    0.0000 C   0  0
   -3.5540   -2.3220    0.0000 O   0  0
   -1.0930   -3.2120    0.0000 O   0  0
   -0.0380   -1.7600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
 13  4  1  1
  5  6  2  0
  5 11  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 14 21  1  6
 15 16  1  0
 15 20  1  6
 16 17  1  0
 16 18  1  1
 18 19  1  0
M  CHG  1   4   1
M  END
> <Synonyms>
7-Methylguanosine

> <Source_Id>
HMDB01107

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-Methylguanosine

> <Canonical_Smiles>
Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3NC(=NC(=O)c13)N

> <MMDid>
12387

> <Molecular_Formula>
C11H16N5O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
298.115694

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    0.4020    1.3660    0.0000 C   0  0  1  0  0  0
    1.1160    0.9540    0.0000 C   0  0  1  0  0  0
    1.1160    0.1290    0.0000 C   0  0  2  0  0  0
    0.4020   -0.2840    0.0000 C   0  0  1  0  0  0
   -0.3130    0.1290    0.0000 C   0  0  2  0  0  0
   -0.3130    0.9540    0.0000 O   0  0
   -1.0270   -0.2840    0.0000 C   0  0
    0.4020    2.1910    0.0000 O   0  0
    1.8310    1.3660    0.0000 N   0  0
    0.4020   -1.1090    0.0000 O   0  0
    1.8310   -0.2840    0.0000 O   0  0
   -1.7420    0.1290    0.0000 O   0  0
    1.1160    2.6040    0.0000 P   0  0
    1.5290    1.8890    0.0000 O   0  0
    0.7040    3.3180    0.0000 O   0  0
    1.8310    3.0160    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  1
  2  3  1  0
  2  9  1  6
  3  4  1  0
  3 11  1  1
  4  5  1  0
  4 10  1  6
  5  6  1  0
  5  7  1  1
  7 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <Synonyms>
Glucosamine-1P

> <Source_Id>
HMDB01109

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosamine-1P

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)(O)O

> <MMDid>
12388

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    3.6260  -10.7440    0.0000 C   0  0
    3.6260   -9.9190    0.0000 C   0  0
    2.9120  -11.1570    0.0000 C   0  0
    2.1970  -10.7440    0.0000 N   0  0
    2.1970   -9.9190    0.0000 C   0  0
    2.9120   -9.5070    0.0000 C   0  0
    4.3410  -11.1570    0.0000 C   0  0
    5.0550  -10.7440    0.0000 C   0  0
    5.7700  -11.1570    0.0000 C   0  0
    6.4840  -10.7440    0.0000 C   0  0
    4.3410  -11.9820    0.0000 O   0  0
    6.4840   -9.9190    0.0000 O   0  0
    7.1990  -11.1570    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Synonyms>
4-Hydroxy-4-(3-pyridyl)-butanoic acid
4-hydroxy-4-(3-pyridyl)-butanoate

> <Source_Id>
HMDB01119
CPD-3193

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxy-4-(3-pyridyl)-butanoic acid

> <Canonical_Smiles>
OC(CCC(=O)O)c1cccnc1

> <MMDid>
12389

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   16.7360   -1.0120    0.0000 O   0  0
   17.4510   -2.2500    0.0000 N   0  0
   17.4510   -3.0740    0.0000 C   0  0
   18.1650   -3.4870    0.0000 C   0  0
   16.7360   -3.4870    0.0000 C   0  0
   18.1650   -1.8370    0.0000 C   0  0
   18.1650   -4.3120    0.0000 C   0  0
   16.7360   -4.3120    0.0000 C   0  0
   17.4510   -4.7240    0.0000 C   0  0
   16.7360   -1.8370    0.0000 C   0  0
  1 10  2  0
  2  3  1  0
  2  6  1  0
  2 10  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
M  END
> <Synonyms>
N-Methylformamide

> <Source_Id>
HMDB01122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methylformamide

> <Canonical_Smiles>
CN(C=O)c1ccccc1

> <MMDid>
12390

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    3.2840    2.0820    0.0000 O   0  0
    4.7130    2.0820    0.0000 O   0  0
    1.8550   -0.3940    0.0000 O   0  0
    6.1420    0.4320    0.0000 O   0  0
    1.1400    0.8440    0.0000 O   0  0
    4.7130    0.4320    0.0000 N   0  0
    3.9980    0.8440    0.0000 C   0  0
    3.2840    0.4320    0.0000 C   0  0
    2.5700    0.8440    0.0000 C   0  0
    3.9980    1.6690    0.0000 C   0  0
    5.4270    0.8440    0.0000 C   0  0
    1.8550    0.4320    0.0000 C   0  0
    5.4270    1.6690    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 12  1  0
  4 11  2  0
  5 12  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Synonyms>
N-Acetylglutamic acid
N-acetyl-L-glutamate
N-Acetyl-L-Glutamate

> <Source_Id>
HMDB01138
ACETYL-GLU
DB04075

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
N-Acetylglutamic acid

> <Canonical_Smiles>
CC(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
12391

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    2.7210   -3.3950    0.0000 O   0  0
    5.3740   -4.5760    0.0000 O   0  0
    6.2760   -0.7280    0.0000 O   0  0
   -0.1000   -3.7590    0.0000 O   0  0
   -1.0560   -2.6970    0.0000 O   0  0
    4.0930   -2.8680    0.0000 C   0  0  2  0  0  0
    4.8470   -3.2030    0.0000 C   0  0  2  0  0  0
    3.5410   -3.4810    0.0000 C   0  0  2  0  0  0
    4.7610   -4.0240    0.0000 C   0  0  1  0  0  0
    3.9540   -4.1950    0.0000 C   0  0
    3.9220   -2.0610    0.0000 C   0  0
    5.5610   -2.7910    0.0000 C   0  0
    3.1370   -1.8060    0.0000 C   0  0
    5.5610   -1.9660    0.0000 C   0  0
    6.2760   -1.5530    0.0000 C   0  0  2  0  0  0
    2.5240   -2.3580    0.0000 C   0  0
    6.9900   -1.9660    0.0000 C   0  0
    7.7050   -1.5530    0.0000 C   0  0
    1.7390   -2.1030    0.0000 C   0  0
    8.4190   -1.9660    0.0000 C   0  0
    1.1260   -2.6550    0.0000 C   0  0
    9.1340   -1.5530    0.0000 C   0  0
    0.3420   -2.4000    0.0000 C   0  0
    9.8480   -1.9660    0.0000 C   0  0
   -0.2720   -2.9520    0.0000 C   0  0
  8  1  1  6
  9  2  1  6
 15  3  1  1
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
 13 16  2  0
 14 15  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Synonyms>
Prostaglandin F2a
LMFA03010077

> <Source_Id>
HMDB01139
LMFA03010077

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin F2a

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)O

> <MMDid>
12392

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   13.1110  -14.5490    0.0000 C   0  0
   13.8260  -14.9620    0.0000 C   0  0
   14.5400  -14.5490    0.0000 C   0  0
   14.5400  -13.7240    0.0000 C   0  0
   13.8260  -13.3120    0.0000 C   0  0
   13.1110  -13.7240    0.0000 C   0  0
   15.2550  -13.3120    0.0000 N   0  0
   15.2550  -12.4870    0.0000 C   0  0
   14.5400  -12.0740    0.0000 C   0  0
   13.8260  -12.4870    0.0000 N   0  0
   15.9690  -12.0740    0.0000 N   0  0
   15.9690  -11.2490    0.0000 C   0  0
   15.2550  -10.8370    0.0000 N   0  0
   14.5400  -11.2490    0.0000 C   0  0
   15.9690  -13.7240    0.0000 C   0  0
   16.6840  -13.3120    0.0000 C   0  0  1  0  0  0
   17.3980  -13.7240    0.0000 C   0  0  1  0  0  0
   18.1120  -13.3120    0.0000 C   0  0  1  0  0  0
   18.8270  -13.7240    0.0000 C   0  0
   19.5410  -13.3120    0.0000 O   0  0
   16.6840  -12.4870    0.0000 O   0  0
   17.3980  -14.5490    0.0000 O   0  0
   18.1120  -12.4870    0.0000 O   0  0
   16.6840  -10.8370    0.0000 O   0  0
   13.8260  -10.8370    0.0000 O   0  0
   12.3970  -14.9620    0.0000 C   0  0
   13.8260  -15.7870    0.0000 C   0  0
   20.2560  -13.7240    0.0000 P   0  0
   19.8430  -14.4390    0.0000 O   0  0
   20.6680  -13.0100    0.0000 O   0  0
   20.9700  -14.1370    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 26  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  7  8  1  0
  7 15  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
  9 14  1  0
 11 12  1  0
 12 13  1  0
 12 24  2  0
 13 14  1  0
 14 25  2  0
 15 16  1  0
 16 17  1  0
 16 21  1  6
 17 18  1  0
 17 22  1  1
 18 19  1  0
 18 23  1  6
 19 20  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
M  END
> <Synonyms>
FMNH

> <Source_Id>
HMDB01142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
FMNH

> <Canonical_Smiles>
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C

> <MMDid>
12393

> <Molecular_Formula>
C17H23N4O9P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.120268

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   11.5940   -5.7760    0.0000 O   0  0
   12.3090   -6.1890    0.0000 C   0  0
   12.3090   -7.0140    0.0000 C   0  0  2  0  0  0
   13.0230   -7.4260    0.0000 O   0  0
   13.0230   -8.2510    0.0000 C   0  0
   13.7380   -8.6640    0.0000 O   0  0
   12.3090   -8.6640    0.0000 C   0  0  1  0  0  0
   12.3090   -9.4890    0.0000 O   0  0
   11.5940   -8.2510    0.0000 C   0  0  1  0  0  0
   10.8800   -8.6640    0.0000 O   0  0
   11.5940   -7.4260    0.0000 C   0  0  1  0  0  0
   10.8800   -7.0140    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
M  END
> <Synonyms>
Allose

> <Source_Id>
HMDB01151

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Allose

> <Canonical_Smiles>
OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O

> <MMDid>
12394

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 49 54  0  0  1  0            999 V2000
   16.1910   -9.1220    0.0000 P   0  0
   19.0490   -9.1220    0.0000 P   0  0
   17.6200   -9.1220    0.0000 P   0  0
   13.2940   -9.0460    0.0000 O   0  0
   21.9460   -9.1990    0.0000 O   0  0
   12.8190   -6.9640    0.0000 O   0  0
   14.5750   -7.3380    0.0000 O   0  0
   22.4210  -11.2810    0.0000 O   0  0
   20.6660  -10.9080    0.0000 O   0  0
   15.4770   -8.7100    0.0000 O   0  0
   19.7640   -9.5350    0.0000 O   0  0
   16.9060   -9.5350    0.0000 O   0  0
   18.3350   -8.7100    0.0000 O   0  0
   15.7790   -9.8370    0.0000 O   0  0
   18.6370   -9.8370    0.0000 O   0  0
   16.6040   -8.4080    0.0000 O   0  0
   19.4620   -8.4080    0.0000 O   0  0
   17.2080   -8.4080    0.0000 O   0  0
   18.0330   -9.8370    0.0000 O   0  0
   11.9220   -8.5190    0.0000 N   0  0
   23.3190   -9.7260    0.0000 N   0  0
   10.7020   -9.0620    0.0000 N   0  0
   24.5380   -9.1830    0.0000 N   0  0
   11.4560   -7.0850    0.0000 N   0  0
   23.7850  -11.1600    0.0000 N   0  0
   10.0350   -6.9360    0.0000 N   0  0
   25.2060  -11.3090    0.0000 N   0  0
    9.1950   -8.0920    0.0000 N   0  0
   26.0460  -10.1530    0.0000 N   0  0
   13.1550   -7.7180    0.0000 C   0  0  1  0  0  0
   13.9620   -7.8900    0.0000 C   0  0  2  0  0  0
   22.0860  -10.5270    0.0000 C   0  0  2  0  0  0
   21.2790  -10.3560    0.0000 C   0  0  1  0  0  0
   12.7420   -8.4320    0.0000 C   0  0  2  0  0  0
   14.0480   -8.7100    0.0000 C   0  0  2  0  0  0
   22.4980   -9.8120    0.0000 C   0  0  1  0  0  0
   21.1930   -9.5350    0.0000 C   0  0  1  0  0  0
   14.7620   -9.1220    0.0000 C   0  0
   20.4780   -9.1220    0.0000 C   0  0
   11.3700   -7.9060    0.0000 C   0  0
   23.8710  -10.3390    0.0000 C   0  0
   11.5090   -9.2330    0.0000 C   0  0
   23.7310   -9.0120    0.0000 C   0  0
   10.6160   -8.2410    0.0000 C   0  0
   24.6240  -10.0040    0.0000 C   0  0
    9.9490   -7.7560    0.0000 C   0  0
   25.2920  -10.4890    0.0000 C   0  0
   10.7880   -6.6000    0.0000 C   0  0
   24.4520  -11.6450    0.0000 C   0  0
  1 10  1  0
  1 12  1  0
  1 14  1  0
  1 16  2  0
  2 11  1  0
  2 13  1  0
  2 15  1  0
  2 17  2  0
  3 12  1  0
  3 13  1  0
  3 18  1  0
  3 19  2  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
 30  6  1  1
 31  7  1  1
 32  8  1  6
 33  9  1  6
 10 38  1  0
 11 39  1  0
 34 20  1  6
 20 40  1  0
 20 42  1  0
 36 21  1  1
 21 41  1  0
 21 43  1  0
 22 42  2  0
 22 44  1  0
 23 43  2  0
 23 45  1  0
 24 40  2  0
 24 48  1  0
 25 41  2  0
 25 49  1  0
 26 46  1  0
 26 48  2  0
 27 47  1  0
 27 49  2  0
 28 46  1  0
 29 47  1  0
 30 31  1  0
 30 34  1  0
 31 35  1  0
 32 33  1  0
 32 36  1  0
 33 37  1  0
 35 38  1  6
 37 39  1  1
 40 44  1  0
 41 45  1  0
 44 46  2  0
 45 47  2  0
M  END
> <Synonyms>
Diadenosine triphosphate

> <Source_Id>
HMDB01155

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diadenosine triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
12395

> <Molecular_Formula>
C20H27N10O16P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.081941

$$$$

  SciTegic01210910592D

 55 57  0  0  1  0            999 V2000
   18.2730    3.3170    0.0000 S   0  0
    5.0240    2.3840    0.0000 P   0  0
    7.5500    3.5230    0.0000 P   0  0
    8.9760    3.4400    0.0000 P   0  0
    5.3950    4.8820    0.0000 O   0  0
    4.4440    2.9710    0.0000 O   0  0
    3.3220    4.3720    0.0000 O   0  0
    6.8600    3.9760    0.0000 O   0  0
    4.4380    1.8040    0.0000 O   0  0
    5.6050    1.7980    0.0000 O   0  0
    8.2390    3.0700    0.0000 O   0  0
    9.7140    3.8110    0.0000 O   0  0
    5.6110    2.9640    0.0000 O   0  0
    7.0970    2.8330    0.0000 O   0  0
   11.9250    4.9230    0.0000 O   0  0
    8.0030    4.2120    0.0000 O   0  0
    8.6060    4.1770    0.0000 O   0  0
    9.3470    2.7030    0.0000 O   0  0
   12.5190    2.8220    0.0000 O   0  0
   15.3720    2.6580    0.0000 O   0  0
   19.0580    4.5110    0.0000 O   0  0
   20.4840    4.4290    0.0000 O   0  0
    4.3080    5.8720    0.0000 N   0  0
    3.4730    6.9130    0.0000 N   0  0
    5.5760    6.6860    0.0000 N   0  0
    5.3600    8.0980    0.0000 N   0  0
    4.0290    8.6180    0.0000 N   0  0
   13.3040    4.0170    0.0000 N   0  0
   16.1570    3.8520    0.0000 N   0  0
    4.6620    3.7660    0.0000 C   0  0
    4.1460    4.4100    0.0000 C   0  0
    5.4340    4.0580    0.0000 C   0  0
    4.5990    5.1000    0.0000 C   0  0
    6.1230    3.6050    0.0000 C   0  0
    4.7610    6.5610    0.0000 C   0  0
    3.5120    6.0890    0.0000 C   0  0
    4.2450    7.2050    0.0000 C   0  0
   11.1400    3.7280    0.0000 C   0  0
   11.8770    4.0990    0.0000 C   0  0
   10.4030    3.3580    0.0000 C   0  0
    4.5450    7.9740    0.0000 C   0  0
   10.7690    4.4660    0.0000 C   0  0
   11.5110    2.9920    0.0000 C   0  0
    5.8760    7.4540    0.0000 C   0  0
   12.5670    3.6460    0.0000 C   0  0
   13.9930    3.5640    0.0000 C   0  0
   14.7300    3.9340    0.0000 C   0  0
   15.4200    3.4810    0.0000 C   0  0
   16.8460    3.3990    0.0000 C   0  0
   17.5830    3.7700    0.0000 C   0  0
   19.6990    3.2340    0.0000 C   0  0
   19.0100    3.6870    0.0000 C   0  0
   19.6520    2.4110    0.0000 C   0  0
   20.4360    3.6050    0.0000 C   0  0
   21.1260    3.1520    0.0000 C   0  0
  1 50  1  0
  1 52  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 13  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 16  2  0
  4 11  1  0
  4 12  1  0
  4 17  1  0
  4 18  2  0
  5 32  1  0
  5 33  1  0
  6 30  1  0
  7 31  1  0
  8 34  1  0
 12 40  1  0
 15 39  1  0
 19 45  2  0
 20 48  2  0
 21 52  2  0
 22 54  2  0
 23 33  1  0
 23 35  1  0
 23 36  1  0
 24 36  2  0
 24 37  1  0
 25 35  2  0
 25 44  1  0
 26 41  1  0
 26 44  2  0
 27 41  1  0
 28 45  1  0
 28 46  1  0
 29 48  1  0
 29 49  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 37  1  0
 37 41  2  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 38 43  1  0
 39 45  1  0
 46 47  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
M  END
> <Synonyms>
2-Methylacetoacetyl-CoA
2-methylacetoacetyl-CoA

> <Source_Id>
HMDB01157
2-METHYL-ACETO-ACETYL-COA

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Methylacetoacetyl-CoA

> <Canonical_Smiles>
CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12396

> <Molecular_Formula>
C26H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.151995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   14.4450   -8.4410    0.0000 C   0  0
   15.1590   -8.0290    0.0000 C   0  0
   15.8740   -8.4410    0.0000 C   0  0
   16.5880   -8.0290    0.0000 C   0  0
   17.3030   -8.4410    0.0000 C   0  0
   18.0170   -8.0290    0.0000 C   0  0
   18.7320   -8.4410    0.0000 C   0  0
   19.4460   -8.0290    0.0000 C   0  0
   20.1610   -8.4410    0.0000 C   0  0
   20.8750   -8.0290    0.0000 C   0  0
   21.5900   -8.4410    0.0000 C   0  0
   22.3040   -8.0290    0.0000 C   0  0
   23.0180   -8.4410    0.0000 C   0  0
   23.7330   -8.0290    0.0000 C   0  0
   24.4470   -8.4410    0.0000 C   0  0
   25.1620   -8.0290    0.0000 C   0  0
   25.8760   -8.4410    0.0000 C   0  0
   26.5910   -8.0290    0.0000 C   0  0
   27.3050   -8.4410    0.0000 C   0  0
   28.0200   -8.0290    0.0000 C   0  0
   28.7340   -8.4410    0.0000 C   0  0
   29.4490   -8.0290    0.0000 C   0  0
   30.1630   -8.4410    0.0000 C   0  0
   13.7300   -8.0290    0.0000 O   0  0
   14.4450   -9.2660    0.0000 O   0  0
  1  2  1  0
  1 24  2  0
  1 25  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
Tricosanoic acid
tricosanoate
LMFA01010023
Tricosanoic Acid

> <Source_Id>
HMDB01160
CPD-7834
LMFA01010023
DB03500

> <Source>
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Tricosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12397

> <Molecular_Formula>
C23H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.34978

$$$$

  SciTegic01210910592D

 60 66  0  0  1  0            999 V2000
    0.4510    3.7880    0.0000 C   0  0
   -0.3720    3.8420    0.0000 C   0  0
   -0.6780    3.0760    0.0000 C   0  0
   -0.0440    2.5480    0.0000 N   0  0
    0.6540    2.9890    0.0000 C   0  0
    2.7170    0.6250    0.0000 C   0  0
    2.7710    1.4480    0.0000 C   0  0
    2.0040    1.7540    0.0000 C   0  0
    1.4770    1.1200    0.0000 N   0  0
    1.9170    0.4220    0.0000 C   0  0
    1.5920    2.4680    0.0000 C   0  0
   -0.4460   -1.6410    0.0000 C   0  0
    0.3770   -1.6940    0.0000 C   0  0
    0.6820   -0.9280    0.0000 C   0  0
    0.0480   -0.4010    0.0000 N   0  0
   -0.6500   -0.8410    0.0000 C   0  0
    1.3970   -0.5160    0.0000 C   0  0
   -2.7120    1.5220    0.0000 C   0  0
   -2.7660    0.6990    0.0000 C   0  0
   -2.0000    0.3940    0.0000 C   0  0
   -1.4720    1.0280    0.0000 N   0  0
   -1.9130    1.7260    0.0000 C   0  0
   -1.3920    2.6630    0.0000 C   0  0
   -1.5870   -0.3210    0.0000 C   0  0
    3.3510    0.0980    0.0000 C   0  0
    3.4680    1.8890    0.0000 C   0  0
    3.4360    2.7130    0.0000 C   0  0
    2.7050    3.0970    0.0000 C   0  0
    0.8170   -2.3920    0.0000 C   0  0
    1.6420   -2.3600    0.0000 C   0  0
   -0.9740   -2.2750    0.0000 C   0  0
   -3.4640    0.2590    0.0000 C   0  0
   -3.4310   -0.5660    0.0000 C   0  0
   -2.7010   -0.9500    0.0000 C   0  0
   -2.6680   -1.7740    0.0000 C   0  0
   -1.9380   -2.1580    0.0000 C   0  0
   -1.9060   -2.9820    0.0000 C   0  0
    2.0080    2.6570    0.0000 O   0  0
    2.6730    3.9220    0.0000 O   0  5
    0.9780    4.4230    0.0000 C   0  0
    1.7910    4.2830    0.0000 C   0  0
    2.3190    4.9180    0.0000 C   0  0
    2.0330    5.6920    0.0000 O   0  0
    3.1320    4.7780    0.0000 O   0  5
   -4.1940    0.6430    0.0000 O   0  0
   -1.2400   -1.7170    0.0000 C   0  0
   -1.1750   -3.3660    0.0000 C   0  0
   -1.1430   -4.1900    0.0000 C   0  0
   -0.4120   -4.5740    0.0000 C   0  0
   -0.3800   -5.3990    0.0000 C   0  0
    0.3500   -5.7830    0.0000 C   0  0
    0.3830   -6.6070    0.0000 C   0  0
    0.2850   -4.1340    0.0000 C   0  0
   -0.3150   -7.0470    0.0000 C   0  0
   -1.0450   -6.6640    0.0000 C   0  0
   -0.2820   -7.8720    0.0000 C   0  0
    0.0020    1.0740    0.0000 Fe  0  2
   -0.8130    4.5400    0.0000 C   0  0
   -3.3470    2.0500    0.0000 C   0  0
    5.7080    0.0000    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 40  1  0
  2  3  1  0
  2 58  1  0
  3  4  2  0
  3 23  1  0
  4  5  1  0
  4 57  1  0
  5 11  2  0
  6  7  1  0
  6 10  2  0
  6 25  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
  9 57  1  0
 10 17  1  0
 12 13  2  0
 12 16  1  0
 12 31  1  0
 13 14  1  0
 13 29  1  0
 14 15  1  0
 14 17  2  0
 15 16  2  0
 15 57  1  0
 16 24  1  0
 18 19  2  0
 18 22  1  0
 18 59  1  0
 19 20  1  0
 19 32  1  0
 20 21  1  0
 20 24  2  0
 21 22  1  0
 21 57  1  0
 22 23  2  0
 26 27  1  0
 27 28  1  0
 28 38  2  0
 28 39  1  0
 29 30  2  0
 32 33  1  0
 32 45  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 46  1  0
 37 47  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 53  1  0
 50 51  1  0
 51 52  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
M  CHG  3  39  -1  44  -1  57   2
M  END
> <Synonyms>
Heme O

> <Source_Id>
HMDB01162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heme O

> <Canonical_Smiles>
C.CC(=CCC\C(=C\CC\C(=C\CCC(O)C1=C(C)C2=CC3=N4C(=Cc5c(CCC(=O)[O-])c(C)c6C=C7C(=C(C)C8=N7[Fe+2]4(N2C1=C8)n56)C=C)C(=C3C)CCC(=O)[O-])\C)\C)C

> <MMDid>
12398

> <Molecular_Formula>
C50H60FeN4O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.3959858

$$$$

  SciTegic01210910592D

 66 69  0  0  1  0            999 V2000
    4.2760    0.9560    0.0000 C   0  0
    4.2760    0.1310    0.0000 C   0  0
    4.9900   -0.2810    0.0000 O   0  0
    3.5620   -0.2810    0.0000 N   0  0
    3.5620   -1.1060    0.0000 C   0  0  2  0  0  0
    2.8470   -1.5190    0.0000 C   0  0  2  0  0  0
    2.8470   -2.3440    0.0000 C   0  0
    3.5620   -2.7560    0.0000 C   0  0  2  0  0  0
    4.2760   -2.3440    0.0000 O   0  0
    4.2760   -1.5190    0.0000 C   0  0  1  0  0  0
    4.9900   -1.1060    0.0000 O   0  0
    5.7050   -1.5190    0.0000 C   0  0  1  0  0  0
    6.4190   -1.1060    0.0000 C   0  0  2  0  0  0
    7.1340   -1.5190    0.0000 C   0  0  2  0  0  0
    7.1340   -2.3440    0.0000 O   0  0
    6.4190   -2.7560    0.0000 C   0  0  2  0  0  0
    5.7050   -2.3440    0.0000 C   0  0  2  0  0  0
    4.9900   -2.7560    0.0000 O   0  0
    6.4190   -3.5810    0.0000 O   0  0
    7.1340   -3.9940    0.0000 C   0  0  2  0  0  0
    7.1340   -4.8190    0.0000 C   0  0  2  0  0  0
    7.8480   -5.2310    0.0000 O   0  0
    8.5630   -4.8190    0.0000 C   0  0  2  0  0  0
    8.5630   -3.9940    0.0000 C   0  0  1  0  0  0
    7.8480   -3.5810    0.0000 C   0  0  1  0  0  0
    7.8480   -2.7560    0.0000 O   0  0
    9.2770   -3.5810    0.0000 N   0  0
    9.9920   -3.9940    0.0000 C   0  0
   10.7060   -3.5810    0.0000 O   0  0
    9.9920   -4.8190    0.0000 C   0  0
    9.2770   -5.2310    0.0000 O   0  0
    9.2770   -6.0560    0.0000 C   0  0  1  0  0  0
    9.9920   -6.4690    0.0000 C   0  0  2  0  0  0
    9.9920   -7.2940    0.0000 C   0  0  2  0  0  0
    9.2770   -7.7060    0.0000 O   0  0
    8.5630   -7.2940    0.0000 C   0  0  2  0  0  0
    8.5630   -6.4690    0.0000 C   0  0  2  0  0  0
    7.8480   -6.0560    0.0000 O   0  0
    7.8480   -7.7060    0.0000 O   0  0
   10.7060   -7.7060    0.0000 C   0  0
   11.4210   -7.2940    0.0000 O   0  0
   12.1350   -7.7060    0.0000 S   0  0
   11.7230   -8.4210    0.0000 O   0  0
   12.5480   -6.9920    0.0000 O   0  0
   12.8500   -8.1190    0.0000 O   0  0
   10.7060   -6.0560    0.0000 O   0  0
    6.4190   -5.2310    0.0000 C   0  0
    5.7050   -4.8190    0.0000 O   0  0
    4.9900   -5.2310    0.0000 S   0  0
    5.4030   -5.9460    0.0000 O   0  0
    4.5780   -4.5170    0.0000 O   0  0
    4.2760   -5.6440    0.0000 O   0  0
    7.8480   -1.1060    0.0000 C   0  0
    8.5630   -1.5190    0.0000 O   0  0
    8.5630   -2.3440    0.0000 S   0  0
    7.7380   -2.3440    0.0000 O   0  0
    9.3880   -2.3440    0.0000 O   0  0
    8.5630   -3.1690    0.0000 O   0  0
    6.4190   -0.2810    0.0000 O   0  0
    3.5620   -3.5810    0.0000 C   0  0
    4.2760   -3.9940    0.0000 O   0  0
    4.9900   -3.5810    0.0000 S   0  0
    4.5780   -2.8670    0.0000 O   0  0
    5.4030   -4.2960    0.0000 O   0  0
    5.7050   -3.1690    0.0000 O   0  0
    2.1330   -1.1060    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6 66  1  6
  7  8  1  0
  8  9  1  0
  8 60  1  6
  9 10  1  0
 10 11  1  6
 12 11  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 59  1  1
 14 15  1  0
 14 53  1  1
 15 16  1  0
 16 17  1  0
 16 19  1  1
 17 18  1  6
 20 19  1  1
 20 21  1  0
 20 25  1  0
 21 22  1  0
 21 47  1  6
 22 23  1  0
 23 24  1  0
 23 31  1  6
 24 25  1  0
 24 27  1  1
 25 26  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 32 31  1  1
 32 33  1  0
 32 37  1  0
 33 34  1  0
 33 46  1  1
 34 35  1  0
 34 40  1  1
 35 36  1  0
 36 37  1  0
 36 39  1  1
 37 38  1  6
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  2  0
 49 52  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  2  0
 55 58  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  2  0
 62 65  1  0
M  END
> <Synonyms>
Keratan

> <Source_Id>
HMDB01165

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Keratan

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(=O)(=O)O)O[C@H]1O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H]4O)O[C@@H]3COS(=O)
(=O)O)[C@@H]2O

> <MMDid>
12399

> <Molecular_Formula>
C28H48N2O32S4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
32

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1052.107312

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   13.8090   -6.8140    0.0000 N   0  0
   14.0960   -7.5870    0.0000 C   0  0  1  0  0  0
   13.0150   -6.5910    0.0000 C   0  0
   12.9810   -5.7660    0.0000 C   0  0
   13.6380   -8.2740    0.0000 C   0  0  1  0  0  0
   14.1500   -8.9210    0.0000 C   0  0  1  0  0  0
   13.7550   -5.4800    0.0000 N   0  0
   14.2670   -6.1270    0.0000 C   0  0
   14.8900   -7.8100    0.0000 O   0  0
   14.9240   -8.6340    0.0000 C   0  0  2  0  0  0
   12.2510   -5.3830    0.0000 C   0  0
   12.3180   -7.0320    0.0000 N   0  0
   13.9270   -9.7150    0.0000 O   0  0
   11.5540   -5.8240    0.0000 N   0  0
   15.6100   -9.0920    0.0000 C   0  0
   11.5870   -6.6490    0.0000 C   0  0
   16.3500   -8.7260    0.0000 O   0  0
   12.8140   -8.3070    0.0000 O   0  0
   12.2170   -4.5590    0.0000 N   0  0
   13.1280   -9.9190    0.0000 P   0  0
   12.9240   -9.1200    0.0000 O   0  0
   13.3320  -10.7190    0.0000 O   0  0
   12.3290  -10.1240    0.0000 O   0  0
   17.0360   -9.1830    0.0000 P   0  0
   17.7230   -9.6410    0.0000 O   0  0
   16.5790   -9.8700    0.0000 O   0  0
   17.4940   -8.4970    0.0000 O   0  0
   18.4620   -9.2750    0.0000 P   0  0
   19.2020   -8.9090    0.0000 O   0  0
   18.0960   -8.5350    0.0000 O   0  0
   18.8280  -10.0140    0.0000 O   0  0
   27.0710   -9.0000    0.0000 C   0  0
   26.3320   -9.3660    0.0000 C   0  0
   25.6450   -8.9090    0.0000 N   0  0
   24.9060   -9.2750    0.0000 C   0  0
   24.2190   -8.8170    0.0000 C   0  0
   23.4800   -9.1830    0.0000 C   0  0
   22.7930   -8.7260    0.0000 N   0  0
   22.0540   -9.0920    0.0000 C   0  0
   21.3670   -8.6340    0.0000 C   0  0
   20.6280   -9.0000    0.0000 C   0  0
   19.8880   -9.3660    0.0000 C   0  0
   20.2620   -8.2610    0.0000 C   0  0
   20.9940   -9.7400    0.0000 C   0  0
   21.4200   -7.8110    0.0000 O   0  0
   22.0010   -9.9150    0.0000 O   0  0
   24.8530  -10.0980    0.0000 O   0  0
   27.7580   -9.4580    0.0000 S   0  0
   28.4970   -9.0920    0.0000 C   0  0
   28.5500   -8.2680    0.0000 O   0  0
   29.1840   -9.5490    0.0000 C   0  0
   29.9230   -9.1830    0.0000 C   0  0
   30.6100   -9.6410    0.0000 C   0  0
   31.3490   -9.2750    0.0000 C   0  0
   32.0360   -9.7320    0.0000 C   0  0
   32.7750   -9.3660    0.0000 C   0  0
   33.4620   -9.8240    0.0000 C   0  0
   34.2010   -9.4580    0.0000 C   0  0
   34.8880   -9.9150    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  8  1  0
  2  5  1  0
  2  9  1  0
  3  4  2  0
  3 12  1  0
  4  7  1  0
  4 11  1  0
  5  6  1  0
  5 18  1  1
  6 10  1  0
  6 13  1  1
  7  8  2  0
  9 10  1  0
 10 15  1  6
 11 14  2  0
 11 19  1  0
 12 16  2  0
 13 20  1  0
 14 16  1  0
 15 17  1  0
 17 24  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 29 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 46  2  0
 40 41  1  0
 40 45  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
2,4-Decadienoyl-CoA

> <Source_Id>
HMDB01168

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,4-Decadienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12400

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
    6.4600   -2.5560    0.0000 C   0  0  2  0  0  0
    5.7450   -2.1430    0.0000 S   0  0
    7.1740   -2.1430    0.0000 C   0  0
    6.4600   -3.3810    0.0000 C   0  0
    5.0310   -2.5560    0.0000 C   0  0
    7.8890   -2.5560    0.0000 C   0  0
    7.1740   -3.7930    0.0000 C   0  0
    4.3160   -2.1430    0.0000 C   0  0
    5.0310   -3.3810    0.0000 O   0  0
    8.6030   -2.1430    0.0000 C   0  0
    7.1740   -4.6180    0.0000 S   0  0
    3.6020   -2.5560    0.0000 C   0  0
    9.3180   -2.5560    0.0000 C   0  0
    2.8880   -2.1430    0.0000 C   0  0
   10.0320   -2.1430    0.0000 C   0  0
    2.1730   -2.5560    0.0000 O   0  0
    2.8880   -1.3180    0.0000 O   0  0
   10.0320   -1.3180    0.0000 N   0  0
   10.7470   -2.5560    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 19  2  0
M  END
> <Synonyms>
S-Succinyldihydrolipoamide

> <Source_Id>
HMDB01177

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-Succinyldihydrolipoamide

> <Canonical_Smiles>
NC(=O)CCCC[C@H](CCS)SC(=O)CCC(=O)O

> <MMDid>
12401

> <Molecular_Formula>
C12H21NO4S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.091201

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    8.6700    1.5320    0.0000 P   0  0
   10.0980    1.5320    0.0000 P   0  0
    5.7720    1.4550    0.0000 O   0  0
    7.0530   -0.2530    0.0000 O   0  0
    5.2970   -0.6260    0.0000 O   0  0
   12.3280    0.2990    0.0000 O   0  0
    7.9550    1.1200    0.0000 O   0  0
   13.1670    2.2620    0.0000 O   0  0
   14.3680    0.9280    0.0000 O   0  0
   10.8130    1.1200    0.0000 O   0  0
   13.4710   -0.6260    0.0000 O   0  0
    9.3840    1.9450    0.0000 O   0  0
    8.2570    2.2460    0.0000 O   0  0
    9.0820    0.8180    0.0000 O   0  0
    9.6860    0.8180    0.0000 O   0  0
   10.5110    2.2460    0.0000 O   0  0
    4.4000    0.9280    0.0000 N   0  0
    3.0940    0.6510    0.0000 N   0  0
    4.2420    2.4270    0.0000 N   0  0
    2.8830    2.8690    0.0000 N   0  0
    1.8220    1.9130    0.0000 N   0  0
    6.4400    0.2990    0.0000 C   0  0
    5.6330    0.1280    0.0000 C   0  0
    6.5260    1.1200    0.0000 C   0  0
    5.2200    0.8420    0.0000 C   0  0
    7.2410    1.5320    0.0000 C   0  0
   12.9960    1.4550    0.0000 C   0  0
   12.2420    1.1200    0.0000 C   0  0
   13.5480    0.8420    0.0000 C   0  0
   13.1350    0.1280    0.0000 C   0  0
   11.5280    1.5320    0.0000 C   0  0
    3.9880    1.6430    0.0000 C   0  0
    3.8480    0.3150    0.0000 C   0  0
    3.1800    1.4710    0.0000 C   0  0
    2.6280    2.0840    0.0000 C   0  0
    3.6900    3.0400    0.0000 C   0  0
  1  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  2  0
  2 10  1  0
  2 12  1  0
  2 15  1  0
  2 16  2  0
  3 24  1  0
  3 25  1  0
  4 22  1  0
  5 23  1  0
  6 28  1  0
  6 30  1  0
  7 26  1  0
  8 27  1  0
  9 29  1  0
 10 31  1  0
 11 30  1  0
 17 25  1  0
 17 32  1  0
 17 33  1  0
 18 33  2  0
 18 34  1  0
 19 32  2  0
 19 36  1  0
 20 35  1  0
 20 36  2  0
 21 35  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 31  1  0
 29 30  1  0
 32 34  1  0
 34 35  2  0
M  END
> <Synonyms>
Adenosine diphosphate ribose

> <Source_Id>
HMDB01178

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adenosine diphosphate ribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O)C(O)C3O

> <MMDid>
12402

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   10.8510   -0.9770    0.0000 C   0  0
   10.3660   -1.6440    0.0000 C   0  0
   10.5150   -0.2230    0.0000 C   0  0
    9.2100   -0.8040    0.0000 C   0  0
   -0.5090   -0.5010    0.0000 C   0  0
    0.2120    2.1320    0.0000 C   0  0
    3.4650    2.0210    0.0000 C   0  0
    7.7520    2.0210    0.0000 C   0  0
    9.5460   -1.5580    0.0000 C   0  0
   -0.6820    1.1400    0.0000 C   0  0
   -1.3490    0.6550    0.0000 C   0  0
    0.0720    0.8040    0.0000 C   0  0
    2.7500    1.6090    0.0000 C   0  0  2  0  0  0
    8.4660    1.6090    0.0000 C   0  0  2  0  0  0
    2.6640    0.7880    0.0000 C   0  0  2  0  0  0
    9.2200    1.9440    0.0000 C   0  0  2  0  0  0
    1.8570    0.6170    0.0000 C   0  0  2  0  0  0
    9.7720    1.3310    0.0000 C   0  0  2  0  0  0
    1.4450    1.3310    0.0000 C   0  0  2  0  0  0
    9.3590    0.6170    0.0000 C   0  0  2  0  0  0
    9.0610   -2.2250    0.0000 C   0  0
   -2.1030    0.9910    0.0000 N   0  0
   -1.2630   -0.1650    0.0000 N   0  0
    0.1580   -0.0160    0.0000 N   0  0
   -0.5950    1.9600    0.0000 N   0  0
    0.6240    1.4180    0.0000 N   0  0
    9.6950   -0.1370    0.0000 N   0  3
    3.2770    0.2360    0.0000 O   0  0
    9.3910    2.7510    0.0000 O   0  0
    1.5220   -0.1370    0.0000 O   0  0
   10.5920    1.4180    0.0000 O   0  0
    4.4810    2.7360    0.0000 O   0  0
    5.9100    1.3070    0.0000 O   0  0
    8.2400   -2.1390    0.0000 O   0  5
    9.3960   -2.9790    0.0000 O   0  0
    5.3060    1.3070    0.0000 O   0  0
    6.7350    2.7360    0.0000 O   0  0
    1.9970    1.9440    0.0000 O   0  0
    8.5520    0.7880    0.0000 O   0  0
    4.1790    1.6090    0.0000 O   0  0
    7.0370    1.6090    0.0000 O   0  0
    5.6080    2.4340    0.0000 O   0  0
    4.8940    2.0210    0.0000 P   0  0
    6.3230    2.0210    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  3 27  2  0
  4  9  2  0
  4 27  1  0
  5 23  2  0
  5 24  1  0
  6 25  2  0
  6 26  1  0
 13  7  1  6
  7 40  1  0
 14  8  1  6
  8 41  1  0
  9 21  1  0
 10 11  2  0
 10 12  1  0
 10 25  1  0
 11 22  1  0
 11 23  1  0
 12 24  2  0
 12 26  1  0
 13 15  1  0
 13 38  1  0
 14 16  1  0
 14 39  1  0
 15 17  1  0
 15 28  1  1
 16 18  1  0
 16 29  1  1
 17 19  1  0
 17 30  1  1
 18 20  1  0
 18 31  1  1
 19 26  1  6
 19 38  1  0
 20 27  1  6
 20 39  1  0
 21 34  1  0
 21 35  2  0
 32 43  1  0
 33 44  1  0
 36 43  2  0
 37 44  2  0
 40 43  1  0
 41 44  1  0
 42 43  1  0
 42 44  1  0
M  CHG  2  27   1  34  -1
M  END
> <Synonyms>
Nicotinic acid adenine dinucleotide

> <Source_Id>
HMDB01179

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nicotinic acid adenine dinucleotide

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=O)[O-])[C@@H](O)[C@H]3O

> <MMDid>
12403

> <Molecular_Formula>
C21H26N6O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.093143

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.8750    0.2350    0.0000 O   0  0
    3.6840    1.8850    0.0000 O   0  0
    2.1850   -0.4320    0.0000 N   0  0
    2.1850    0.9030    0.0000 N   0  0
    3.6840   -0.5900    0.0000 N   0  0
    4.3980    0.6480    0.0000 N   0  0
    2.9690   -0.1770    0.0000 C   0  0
    2.9690    0.6480    0.0000 C   0  0
    1.7000    0.2350    0.0000 C   0  0
    3.6840    1.0600    0.0000 C   0  0
    4.3980   -0.1770    0.0000 C   0  0
  1  9  2  0
  2 10  2  0
  3  7  1  0
  3  9  1  0
  4  8  1  0
  4  9  1  0
  5  7  1  0
  5 11  1  0
  6 10  1  0
  6 11  2  0
  7  8  2  0
  8 10  1  0
M  END
> <Synonyms>
6,8-Dihydroxypurine

> <Source_Id>
HMDB01182

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6,8-Dihydroxypurine

> <Canonical_Smiles>
O=C1NC2=C(N1)C(=O)N=CN2

> <MMDid>
12404

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
   16.5490   -3.6630    0.0000 O   0  0
   15.3110   -2.9490    0.0000 C   0  0
   15.7240   -3.6630    0.0000 C   0  0
   14.4860   -2.9490    0.0000 C   0  0
   15.3110   -4.3780    0.0000 C   0  0
   14.0740   -2.2340    0.0000 C   0  0
  1  3  2  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
M  END
> <Synonyms>
Methyl propenyl ketone

> <Source_Id>
HMDB01184

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methyl propenyl ketone

> <Canonical_Smiles>
C\C=C\C(=O)C

> <MMDid>
12405

> <Molecular_Formula>
C5H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.057515

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    5.3200   -0.4910    0.0000 S   0  3
    3.8050    0.3300    0.0000 O   0  0
    2.9660   -1.6340    0.0000 O   0  0
    1.7650   -0.3000    0.0000 O   0  0
    8.1780    0.3340    0.0000 O   0  0
    8.8930   -0.9040    0.0000 O   0  0
    2.6630    1.2550    0.0000 N   0  0
    1.7690    2.2470    0.0000 N   0  0
    3.8820    2.1410    0.0000 N   0  0
    7.4640   -1.7280    0.0000 N   0  0
    3.5850    3.5380    0.0000 N   0  0
    2.2260    3.9800    0.0000 N   0  0
    3.8910   -0.4910    0.0000 C   0  0
    3.1380   -0.8260    0.0000 C   0  0
    2.5860   -0.2130    0.0000 C   0  0
    2.9980    0.5010    0.0000 C   0  0
    4.6060   -0.9040    0.0000 C   0  0
    6.0350   -0.9040    0.0000 C   0  0
    3.0750    1.9690    0.0000 C   0  0
    1.8560    1.4260    0.0000 C   0  0
    6.7490   -0.4910    0.0000 C   0  0
    5.3200    0.3340    0.0000 C   0  0
    2.5230    2.5820    0.0000 C   0  0
    7.4640   -0.9040    0.0000 C   0  0
    2.7780    3.3670    0.0000 C   0  0
    8.1780   -0.4910    0.0000 C   0  0
    4.1370    2.9250    0.0000 C   0  0
  1 17  1  0
  1 18  1  0
  1 22  1  0
  2 13  1  0
  2 16  1  0
  3 14  1  0
  4 15  1  0
  5 26  1  0
  6 26  2  0
  7 16  1  0
  7 19  1  0
  7 20  1  0
  8 20  2  0
  8 23  1  0
  9 19  2  0
  9 27  1  0
 10 24  1  0
 11 25  1  0
 11 27  2  0
 12 25  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 18 21  1  0
 19 23  1  0
 21 24  1  0
 23 25  2  0
 24 26  1  0
M  CHG  1   1   1
M  END
> <Synonyms>
S-Adenosylmethionine
S-adenosyl-L-methionine

> <Source_Id>
HMDB01185
S-ADENOSYLMETHIONINE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
S-Adenosylmethionine

> <Canonical_Smiles>
C[S+](CCC(N)C(=O)O)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
12406

> <Molecular_Formula>
C15H23N6O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
399.145614

$$$$

  SciTegic01210910592D

 31 31  0  0  1  0            999 V2000
   18.8900   -3.7000    0.0000 C   0  0
   18.8900   -4.5250    0.0000 C   0  0
   18.1760   -4.9380    0.0000 C   0  0
   19.6050   -4.9380    0.0000 C   0  0
   19.6050   -5.7630    0.0000 C   0  0
   20.3190   -6.1750    0.0000 C   0  0
   20.3190   -7.0000    0.0000 C   0  0
   19.6050   -7.4130    0.0000 C   0  0
   21.0340   -7.4130    0.0000 C   0  0
   21.0340   -8.2380    0.0000 C   0  0
   21.7480   -8.6500    0.0000 C   0  0
   21.7480   -9.4750    0.0000 C   0  0
   22.4630   -9.8880    0.0000 C   0  0
   21.0340   -9.8880    0.0000 C   0  0
   20.3190   -9.4750    0.0000 C   0  0
   19.6050   -9.8880    0.0000 C   0  0
   18.8900   -9.4750    0.0000 C   0  0
   18.8900   -8.6500    0.0000 C   0  0
   19.6050   -8.2380    0.0000 C   0  0
   18.1760   -8.2380    0.0000 C   0  0
   17.4610   -8.6500    0.0000 C   0  0
   16.7470   -8.2380    0.0000 C   0  0
   16.0320   -8.6500    0.0000 C   0  0
   15.3180   -8.2380    0.0000 C   0  0
   16.0320   -9.4750    0.0000 C   0  0
   16.7470   -9.8880    0.0000 C   0  0
   16.7470  -10.7130    0.0000 C   0  0  2  0  0  0
   17.1590  -11.4270    0.0000 O   0  0
   16.3340  -11.4270    0.0000 C   0  0
   15.5120  -11.3550    0.0000 C   0  0
   15.9860  -12.1750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 27 29  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Synonyms>
(S)-2,3-Epoxysqualene

> <Source_Id>
HMDB01188

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-2,3-Epoxysqualene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C/CC\C=C(/C)\CC\C=C(\C)/CC[C@@H]1OC1(C)C)\C)\C)C

> <MMDid>
12407

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   14.5990   -9.6310    0.0000 O   0  0
   14.5990   -7.9810    0.0000 O   0  0
   11.0270   -8.3930    0.0000 N   0  0
   11.7420   -9.6310    0.0000 C   0  0
   11.0270   -9.2180    0.0000 C   0  0
   11.7420   -7.9810    0.0000 C   0  0
   12.4560   -9.2180    0.0000 C   0  0
   12.4560   -8.3930    0.0000 C   0  0
   13.1700   -9.6310    0.0000 C   0  0
   13.1700   -7.9810    0.0000 C   0  0
   10.3120   -7.9810    0.0000 C   0  0
   13.8850   -9.2180    0.0000 C   0  0
   13.8850   -8.3930    0.0000 C   0  0
  1 12  1  0
  2 13  1  0
  3  5  1  0
  3  6  1  0
  3 11  1  0
  4  5  1  0
  4  7  1  0
  6  8  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 12  2  0
 10 13  2  0
 12 13  1  0
M  END
> <Synonyms>
2(N)-Methyl-norsalsolinol

> <Source_Id>
HMDB01189

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2(N)-Methyl-norsalsolinol

> <Canonical_Smiles>
CN1CCc2cc(O)c(O)cc2C1

> <MMDid>
12408

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 57 62  0  0  1  0            999 V2000
    2.8710  -14.7740    0.0000 C   0  0
    2.7840  -13.9540    0.0000 N   0  0
    3.4520  -13.4690    0.0000 C   0  0
    4.2060  -13.8050    0.0000 C   0  0
    4.2920  -14.6250    0.0000 C   0  0
    3.6240  -15.1100    0.0000 N   0  0
    4.9590  -13.4690    0.0000 N   0  0
    5.5110  -14.0820    0.0000 C   0  0
    5.0990  -14.7970    0.0000 N   0  0
    5.4340  -15.5500    0.0000 C   0  0
    6.2410  -15.7220    0.0000 O   0  0
    6.3270  -16.5420    0.0000 C   0  0  1  0  0  0
    5.5740  -16.8780    0.0000 C   0  0  2  0  0  0
    5.0220  -16.2650    0.0000 C   0  0  1  0  0  0
    4.2010  -16.3510    0.0000 O   0  0
    5.4020  -17.6850    0.0000 O   0  0
    7.0420  -16.9550    0.0000 C   0  0
    7.7560  -16.5420    0.0000 O   0  0
    8.4710  -16.9550    0.0000 P   0  0
    9.1850  -17.3670    0.0000 O   0  0
    9.9000  -16.9550    0.0000 P   0  0
   10.6140  -16.5420    0.0000 O   0  0
    9.4870  -16.2400    0.0000 O   0  0
   10.3120  -17.6690    0.0000 O   0  0
   11.3290  -16.9550    0.0000 P   0  0
   12.0430  -17.3670    0.0000 O   0  0
   10.9160  -17.6690    0.0000 O   0  0
   11.7410  -16.2400    0.0000 O   0  0
   12.7580  -16.9550    0.0000 P   0  0
   12.3450  -16.2400    0.0000 O   0  0
   13.4720  -16.5420    0.0000 O   0  0
   13.1700  -17.6690    0.0000 O   0  0
   14.1870  -16.9550    0.0000 P   0  0
   13.7740  -17.6690    0.0000 O   0  0
   14.9010  -17.3670    0.0000 O   0  0
   14.5990  -16.2400    0.0000 O   0  0
    8.0580  -17.6690    0.0000 O   0  0
    8.8830  -16.2400    0.0000 O   0  0
   15.6160  -16.9550    0.0000 C   0  0
   16.3300  -17.3670    0.0000 C   0  0
   17.0840  -17.0320    0.0000 O   0  0
   17.6360  -17.6450    0.0000 C   0  0  2  0  0  0
   17.2230  -18.3590    0.0000 C   0  0  1  0  0  0
   16.4160  -18.1880    0.0000 C   0  0  2  0  0  0
   18.4560  -17.5590    0.0000 N   0  0
   15.8030  -18.7400    0.0000 O   0  0
   17.5590  -19.1130    0.0000 O   0  0
   19.0080  -18.1720    0.0000 C   0  0
   19.7620  -17.8360    0.0000 N   0  0
   19.6760  -17.0160    0.0000 C   0  0
   18.8690  -16.8440    0.0000 C   0  0
   20.2280  -16.4030    0.0000 C   0  0
   19.9730  -15.6180    0.0000 N   0  0
   19.1660  -15.4460    0.0000 C   0  0
   18.6140  -16.0600    0.0000 N   0  0
   21.0350  -16.5740    0.0000 N   0  0
    3.3660  -12.6490    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3 57  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 16  1  1
 14 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 37  1  0
 19 38  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 40 44  1  0
 41 42  1  0
 42 43  1  0
 42 45  1  1
 43 44  1  0
 43 47  1  6
 44 46  1  6
 45 48  1  0
 45 51  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 51 55  2  0
 52 53  1  0
 52 56  1  0
 53 54  2  0
 54 55  1  0
M  END
> <Synonyms>
Diadenosine pentaphosphate

> <Source_Id>
HMDB01192

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diadenosine pentaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4OC([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
12409

> <Molecular_Formula>
C20H29N10O22P5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.014605

$$$$

  SciTegic01210910592D

 51 52  0  0  1  0            999 V2000
   -5.9960    1.2740    0.0000 C   0  0  2  0  0  0
   -6.7100    0.8610    0.0000 C   0  0  2  0  0  0
   -6.7100    0.0360    0.0000 C   0  0  1  0  0  0
   -5.9960   -0.3760    0.0000 C   0  0  2  0  0  0
   -5.2820    0.0360    0.0000 O   0  0
   -5.2820    0.8610    0.0000 C   0  0  1  0  0  0
   -3.8520    0.0360    0.0000 C   0  0  1  0  0  0
   -3.8520    0.8610    0.0000 C   0  0  1  0  0  0
   -3.1380    1.2740    0.0000 C   0  0  2  0  0  0
   -2.4240    0.8610    0.0000 O   0  0
   -2.4240    0.0360    0.0000 C   0  0  2  0  0  0
   -3.1380   -0.3760    0.0000 C   0  0  2  0  0  0
   -4.5670    1.2740    0.0000 O   0  0
   -7.4250   -0.3760    0.0000 O   0  0
   -5.9960    2.0990    0.0000 N   0  0
   -7.4250    1.2740    0.0000 O   0  0
   -5.9960   -1.2010    0.0000 C   0  0
   -4.5670   -0.3760    0.0000 O   0  0
   -3.1380    2.0990    0.0000 C   0  0
   -1.7090   -0.3760    0.0000 O   0  0
   -3.1380   -1.2010    0.0000 N   0  0
   -5.2820    2.5110    0.0000 C   0  0
   -4.5670    2.0990    0.0000 O   0  0
   -5.2820    3.3360    0.0000 O   0  0
   -2.4240   -1.6140    0.0000 C   0  0
   -1.7090   -1.2010    0.0000 O   0  0
   -2.4240   -2.4390    0.0000 O   0  0
   -0.9950    0.0360    0.0000 P   0  0
   -0.2800    0.4490    0.0000 O   0  0
    0.4340    0.0360    0.0000 P   0  0
    1.1490   -0.3760    0.0000 O   0  0
    1.8630    0.0360    0.0000 C   0  0
    2.5780   -0.3760    0.0000 C   0  0
    3.2920    0.0360    0.0000 C   0  0
    4.0070   -0.3760    0.0000 C   0  0
    4.7210    0.0360    0.0000 C   0  0
    5.4360   -0.3760    0.0000 C   0  0
    5.4360   -1.2010    0.0000 C   0  0
    6.1500   -1.6140    0.0000 C   0  0
    6.8640   -1.2010    0.0000 C   0  0
    6.8640   -0.3760    0.0000 C   0  0
   -1.4070    0.7510    0.0000 O   0  0
   -0.5820   -0.6780    0.0000 O   0  0
    0.0220   -0.6780    0.0000 O   0  0
    0.8470    0.7510    0.0000 O   0  0
    3.2920    0.8610    0.0000 C   0  0
    7.5790    0.0360    0.0000 C   0  0
    6.1500    0.0360    0.0000 C   0  0
    4.7210   -1.6140    0.0000 C   0  0
   -2.4240    2.5110    0.0000 O   0  0
   -5.2820   -1.6140    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 15  1  1
  2  3  1  0
  2 16  1  6
  3  4  1  0
  3 14  1  1
  4  5  1  0
  4 17  1  6
  5  6  1  0
  6 13  1  6
  7  8  1  0
  7 12  1  0
  7 18  1  1
  8  9  1  0
  8 13  1  6
  9 10  1  0
  9 19  1  1
 10 11  1  0
 11 12  1  0
 11 20  1  1
 12 21  1  6
 15 22  1  0
 17 51  1  0
 19 50  1  0
 20 28  1  0
 21 25  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 42  2  0
 28 43  1  0
 29 30  1  0
 30 31  1  0
 30 44  1  0
 30 45  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 46  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 49  1  0
 39 40  1  0
 40 41  2  0
 41 47  1  0
 41 48  1  0
M  END
> <Synonyms>
N,N'-Diacetylchitobiosyldiphosphodolichol

> <Source_Id>
HMDB01196

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N,N'-Diacetylchitobiosyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)O)[C@H](O)[C@H]1NC(=O)O)CC\C=C(/C)\CC=C(C)C

> <MMDid>
12410

> <Molecular_Formula>
C28H50N2O19P2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.248307

$$$$

  SciTegic01210910592D

 53 58  0  0  1  0            999 V2000
   11.6790   -1.8870    0.0000 P   0  0
   13.1080   -1.8870    0.0000 P   0  0
    9.4500   -3.1200    0.0000 O   0  0
    7.4100   -2.4910    0.0000 O   0  0
    8.6110   -1.1570    0.0000 O   0  0
   10.9650   -2.3000    0.0000 O   0  0
   16.6810   -3.1250    0.0000 O   0  0
   12.3940   -1.4750    0.0000 O   0  0
   15.9660   -1.0620    0.0000 O   0  0
   13.8230   -2.3000    0.0000 O   0  0
   15.2520   -3.1250    0.0000 O   0  0
   11.2670   -1.1730    0.0000 O   0  0
   12.0920   -2.6020    0.0000 O   0  0
   12.6960   -2.6020    0.0000 O   0  0
   20.9670   -2.3000    0.0000 O   0  0
   13.5210   -1.1730    0.0000 O   0  0
   19.5380    0.1750    0.0000 O   0  0
    8.3070   -4.0450    0.0000 N   0  0
   18.1100   -2.3000    0.0000 N   0  0
    8.1680   -5.3730    0.0000 N   0  0
    6.8330   -3.7320    0.0000 N   0  0
   19.5380   -3.1250    0.0000 N   0  0
   18.8240   -1.0620    0.0000 N   0  0
    5.9930   -4.8880    0.0000 N   0  0
   20.2530   -1.0620    0.0000 N   0  0
    6.5740   -6.1930    0.0000 N   0  0
    8.2300   -2.5770    0.0000 C   0  0  2  0  0  0
    8.7820   -1.9640    0.0000 C   0  0  1  0  0  0
    8.6430   -3.2920    0.0000 C   0  0  1  0  0  0
    9.5360   -2.3000    0.0000 C   0  0  1  0  0  0
   10.2500   -1.8870    0.0000 C   0  0
    7.5000   -4.2170    0.0000 C   0  0
    8.7200   -4.7600    0.0000 C   0  0
    7.4140   -5.0370    0.0000 C   0  0
   16.6810   -2.3000    0.0000 C   0  0  1  0  0  0
   17.3950   -1.8870    0.0000 C   0  0
   15.9660   -1.8870    0.0000 C   0  0  1  0  0  0
   18.1100   -3.1250    0.0000 C   0  0
   15.2520   -2.3000    0.0000 C   0  0  1  0  0  0
   18.8240   -1.8870    0.0000 C   0  0
   18.8240   -3.5370    0.0000 C   0  0
   19.5380   -2.3000    0.0000 C   0  0
    6.6600   -5.3730    0.0000 C   0  0
   14.5370   -1.8870    0.0000 C   0  0
   17.3950   -3.5370    0.0000 C   0  0
   18.8240   -4.3620    0.0000 C   0  0
   17.3950   -4.3620    0.0000 C   0  0
   18.1100   -4.7750    0.0000 C   0  0
    6.0790   -4.0670    0.0000 C   0  0
   20.2530   -1.8870    0.0000 C   0  0
   19.5380   -0.6500    0.0000 C   0  0
   16.6810   -4.7750    0.0000 C   0  0
   18.1100   -5.6000    0.0000 C   0  0
  1  6  1  0
  1  8  1  0
  1 12  1  0
  1 13  2  0
  2  8  1  0
  2 10  1  0
  2 14  1  0
  2 16  2  0
  3 29  1  0
  3 30  1  0
 27  4  1  6
 28  5  1  6
  6 31  1  0
 35  7  1  6
 37  9  1  1
 10 44  1  0
 39 11  1  6
 15 50  2  0
 17 51  2  0
 29 18  1  1
 18 32  1  0
 18 33  1  0
 19 36  1  0
 19 38  1  0
 19 40  1  0
 20 33  2  0
 20 34  1  0
 21 32  2  0
 21 49  1  0
 22 41  1  0
 22 42  1  0
 23 40  1  0
 23 51  1  0
 24 43  1  0
 24 49  2  0
 25 50  1  0
 25 51  1  0
 26 43  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 30 31  1  1
 32 34  1  0
 34 43  2  0
 35 36  1  0
 35 37  1  0
 37 39  1  0
 38 41  2  0
 38 45  1  0
 39 44  1  0
 40 42  2  0
 41 46  1  0
 42 50  1  0
 45 47  2  0
 46 48  2  0
 47 48  1  0
 47 52  1  0
 48 53  1  0
M  END
> <Synonyms>
FADH

> <Source_Id>
HMDB01197

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
FADH

> <Canonical_Smiles>
Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
12411

> <Molecular_Formula>
C27H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.17279

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   -0.7560   -0.4850    0.0000 C   0  0
   -1.4700   -0.8970    0.0000 C   0  0
   -0.0420   -0.8970    0.0000 C   0  0
   -0.7560    0.3400    0.0000 C   0  0
   -2.1850   -0.4850    0.0000 C   0  0
   -1.4700   -1.7220    0.0000 N   0  0
    0.6730   -0.4850    0.0000 C   0  0
   -0.0420   -1.7220    0.0000 O   0  0
   -1.4700    0.7530    0.0000 C   0  0
   -2.1850    0.3400    0.0000 C   0  0
   -0.7560   -2.1350    0.0000 C   0  0
    1.3870   -0.8970    0.0000 C   0  0
   -0.7560   -2.9600    0.0000 O   0  0
    2.1020   -0.4850    0.0000 C   0  0
    1.3870   -1.7220    0.0000 N   0  0
    2.1020    0.3400    0.0000 O   0  0
    2.8160   -0.8970    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 10  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Synonyms>
N'-Formylkynurenine
Formylkynurenine

> <Source_Id>
HMDB01200
C02406

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N'-Formylkynurenine

> <Canonical_Smiles>
NC(CC(=O)c1ccccc1NC=O)C(=O)O

> <MMDid>
12412

> <Molecular_Formula>
C11H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.079708

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   17.0820   -8.1330    0.0000 C   0  0
   17.3620   -7.3570    0.0000 C   0  0
   16.8300   -6.7260    0.0000 C   0  0
   16.0180   -6.8710    0.0000 C   0  0
   15.7380   -7.6470    0.0000 C   0  0
   16.2700   -8.2780    0.0000 C   0  0
   15.4870   -6.2400    0.0000 C   0  0
   14.6740   -6.3860    0.0000 C   0  0
   14.3940   -7.1620    0.0000 C   0  0
   14.9260   -7.7920    0.0000 C   0  0
   13.5820   -7.3070    0.0000 C   0  0
   13.3020   -8.0830    0.0000 C   0  0
   13.8340   -8.7130    0.0000 C   0  0
   14.6460   -8.5680    0.0000 C   0  0
   12.9310   -6.8000    0.0000 C   0  0
   12.2480   -7.2630    0.0000 C   0  0
   12.4770   -8.0560    0.0000 C   0  0
   12.9420   -8.8250    0.0000 C   0  0
   11.9710   -8.7070    0.0000 C   0  0
   12.2820   -9.4710    0.0000 C   0  0
   11.1540   -8.5940    0.0000 C   0  0
   10.6470   -9.2460    0.0000 C   0  0
    9.8300   -9.1330    0.0000 C   0  0
   15.4580   -8.4230    0.0000 C   0  0
    9.3240   -9.7840    0.0000 C   0  0
    8.5060   -9.6710    0.0000 C   0  0
   18.1740   -7.2110    0.0000 O   0  0
    9.6340  -10.5480    0.0000 C   0  0
   17.1110   -5.9500    0.0000 C   0  0
   16.5790   -5.3190    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 27  1  0
  3  4  1  0
  3 29  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  5 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 12 17  1  0
 12 18  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  2  0
 25 26  1  0
 25 28  1  0
 29 30  2  0
M  END
> <Synonyms>
4a-Formyl-5a-cholesta-8,24-dien-3b-ol
4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
HMDB01203
CPD-4580

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4a-Formyl-5a-cholesta-8,24-dien-3b-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C=O)C4CC3

> <MMDid>
12413

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   11.0630  -16.1160    0.0000 C   0  0
   11.7780  -16.5280    0.0000 C   0  0
   11.7780  -17.3540    0.0000 C   0  0
   11.0630  -17.7660    0.0000 C   0  0
   10.3490  -17.3540    0.0000 C   0  0
   10.3490  -16.5280    0.0000 N   0  0
   11.0630  -18.5910    0.0000 C   0  0
   10.3960  -19.0760    0.0000 C   0  0
   10.6510  -19.8610    0.0000 C   0  0  2  0  0  0
   11.4760  -19.8610    0.0000 C   0  0
   11.7310  -19.0760    0.0000 N   0  0
   11.9610  -20.5280    0.0000 O   0  0
   12.5160  -18.8210    0.0000 C   0  0
   10.1660  -20.5280    0.0000 O   0  0
    9.3460  -20.4420    0.0000 C   0  0  2  0  0  0
    8.8610  -21.1090    0.0000 O   0  0
    8.0400  -21.0230    0.0000 C   0  0  1  0  0  0
    7.7040  -20.2690    0.0000 C   0  0  2  0  0  0
    8.1900  -19.6020    0.0000 C   0  0  1  0  0  0
    9.0100  -19.6880    0.0000 C   0  0  1  0  0  0
    9.4950  -19.0210    0.0000 O   0  0
    7.8540  -18.8480    0.0000 O   0  0
    7.5550  -21.6900    0.0000 C   0  0
    6.8840  -20.1830    0.0000 O   0  0
    6.7350  -21.6040    0.0000 O   0  0
    7.8910  -22.4440    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  6
 10 11  1  0
 10 12  2  0
 11 13  1  0
 15 14  1  6
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 23  1  6
 18 19  1  0
 18 24  1  1
 19 20  1  0
 19 22  1  6
 20 21  1  1
 23 25  2  0
 23 26  1  0
M  END
> <Synonyms>
trans-3-Hydroxycotinine glucuronide

> <Source_Id>
HMDB01204

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-3-Hydroxycotinine glucuronide

> <Canonical_Smiles>
CN1C(C[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C1=O)c3cccnc3

> <MMDid>
12414

> <Molecular_Formula>
C16H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.121968

$$$$

  SciTegic01210910592D

 51 53  0  0  1  0            999 V2000
   13.3060  -18.0720    0.0000 C   0  0  1  0  0  0
   13.7630  -17.3850    0.0000 C   0  0  1  0  0  0
   14.5580  -17.6080    0.0000 C   0  0  1  0  0  0
   14.5910  -18.4320    0.0000 C   0  0  2  0  0  0
   13.8180  -18.7190    0.0000 O   0  0
   12.4820  -18.1050    0.0000 N   0  0
   11.9700  -17.4580    0.0000 C   0  0
   11.1960  -17.7450    0.0000 N   0  0
   11.2300  -18.5690    0.0000 C   0  0
   12.0240  -18.7920    0.0000 C   0  0
   10.6400  -19.1460    0.0000 C   0  0
   10.8440  -19.9450    0.0000 N   0  0
   11.6380  -20.1680    0.0000 C   0  0
   12.2280  -19.5910    0.0000 N   0  0
    9.8450  -18.9230    0.0000 N   0  0
   13.4770  -16.6120    0.0000 O   0  0
   15.2050  -17.0960    0.0000 O   0  0
   15.2780  -18.8900    0.0000 C   0  0
   16.0170  -18.5240    0.0000 O   0  0
   16.7040  -18.9810    0.0000 P   0  0
   17.3900  -19.4390    0.0000 O   0  0
   18.1300  -19.0730    0.0000 P   0  0
   18.8690  -18.7070    0.0000 O   0  0
   19.5560  -19.1640    0.0000 C   0  0
   20.2950  -18.7980    0.0000 C   0  0
   21.0350  -18.4320    0.0000 C   0  0  2  0  0  0
   21.7210  -18.8900    0.0000 C   0  0
   16.2460  -19.6680    0.0000 O   0  0
   17.7640  -18.3330    0.0000 O   0  0
   17.1610  -18.2950    0.0000 O   0  0
   18.4960  -19.8120    0.0000 O   0  0
   19.9290  -18.0590    0.0000 C   0  0
   20.6610  -19.5380    0.0000 C   0  0
   21.0870  -17.6090    0.0000 O   0  0
   22.4610  -18.5240    0.0000 N   0  0
   21.6680  -19.7130    0.0000 O   0  0
   23.1470  -18.9810    0.0000 C   0  0
   23.8870  -18.6150    0.0000 C   0  0
   24.5730  -19.0730    0.0000 C   0  0
   15.9710  -17.4010    0.0000 P   0  0
   15.6670  -18.1680    0.0000 O   0  0
   16.2760  -16.6340    0.0000 O   0  0
   16.7380  -17.7060    0.0000 O   0  0
   25.3130  -18.7070    0.0000 N   0  0
   24.5200  -19.8960    0.0000 O   0  0
   25.9990  -19.1640    0.0000 C   0  0
   26.7390  -18.7980    0.0000 C   0  0
   27.4250  -19.2560    0.0000 S   0  0
   28.1650  -18.8900    0.0000 C   0  0
   28.2170  -18.0660    0.0000 C   0  0
   28.8510  -19.3470    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  1
  2  3  1  0
  2 16  1  6
  3  4  1  0
  3 17  1  6
  4  5  1  0
  4 18  1  1
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 14  2  0
 11 12  1  0
 11 15  1  0
 12 13  2  0
 13 14  1  0
 17 40  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 28  1  0
 20 30  2  0
 21 22  1  0
 22 23  1  0
 22 29  1  0
 22 31  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 32  1  0
 25 33  1  0
 26 27  1  0
 26 34  1  1
 27 35  1  0
 27 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 44  1  0
 39 45  2  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
M  END
> <Synonyms>
Acetyl-CoA

> <Source_Id>
HMDB01206

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Acetyl-CoA

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12415

> <Molecular_Formula>
C23H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.12578

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   17.0830   -8.1310    0.0000 C   0  0
   17.3630   -7.3550    0.0000 C   0  0  1  0  0  0
   16.8310   -6.7240    0.0000 C   0  0  2  0  0  0
   16.0190   -6.8690    0.0000 C   0  0  1  0  0  0
   15.7390   -7.6450    0.0000 C   0  0  2  0  0  0
   16.2710   -8.2760    0.0000 C   0  0
   15.4870   -6.2390    0.0000 C   0  0
   14.6750   -6.3840    0.0000 C   0  0
   14.3950   -7.1600    0.0000 C   0  0
   14.9270   -7.7900    0.0000 C   0  0
   13.5830   -7.3050    0.0000 C   0  0  1  0  0  0
   13.3020   -8.0810    0.0000 C   0  0  2  0  0  0
   13.8340   -8.7120    0.0000 C   0  0
   14.6460   -8.5660    0.0000 C   0  0
   12.9310   -6.7990    0.0000 C   0  0
   12.2490   -7.2620    0.0000 C   0  0
   12.4780   -8.0540    0.0000 C   0  0  2  0  0  0
   12.9430   -8.8230    0.0000 C   0  0
   11.9720   -8.7050    0.0000 C   0  0  2  0  0  0
   12.2820   -9.4700    0.0000 C   0  0
   11.1540   -8.5920    0.0000 C   0  0
   10.6480   -9.2440    0.0000 C   0  0
    9.8310   -9.1310    0.0000 C   0  0
   15.4580   -8.4210    0.0000 C   0  0
    9.3240   -9.7820    0.0000 C   0  0
   18.1750   -7.2100    0.0000 O   0  0
   17.1120   -5.9480    0.0000 C   0  0
    8.5070   -9.6700    0.0000 C   0  0
    9.6350  -10.5460    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 26  1  1
  3  4  1  0
  3 27  1  6
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 24  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  2  0
 25 28  1  0
 25 29  1  0
M  END
> <Synonyms>
4a-Methylzymosterol

> <Source_Id>
HMDB01217

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4a-Methylzymosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3

> <MMDid>
12416

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    5.7430  -13.4090    0.0000 C   0  0
    5.0280  -12.9960    0.0000 C   0  0
    4.3140  -13.4090    0.0000 C   0  0
    4.3140  -14.2340    0.0000 C   0  0
    5.0280  -14.6460    0.0000 N   0  0
    5.7430  -14.2340    0.0000 C   0  0
    6.4570  -12.9960    0.0000 C   0  0
    7.1720  -13.4090    0.0000 C   0  0
    7.8860  -12.9960    0.0000 C   0  0
    8.6010  -13.4090    0.0000 C   0  0
    9.3150  -12.9960    0.0000 N   0  0
   10.0300  -13.4090    0.0000 C   0  0
    6.4570  -12.1710    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7 13  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Synonyms>
Pseudooxynicotine
4-(methylamino)-1-(3-pyridyl)-1-butanone

> <Source_Id>
HMDB01240
CPD-3189

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pseudooxynicotine

> <Canonical_Smiles>
CNCCCC(=O)c1cccnc1

> <MMDid>
12417

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   26.8600  -14.5270    0.0000 C   0  0
   27.1400  -13.7510    0.0000 C   0  0
   26.6080  -13.1210    0.0000 C   0  0
   25.7960  -13.2660    0.0000 C   0  0
   25.5160  -14.0420    0.0000 C   0  0
   26.0480  -14.6720    0.0000 C   0  0
   25.2640  -12.6350    0.0000 C   0  0
   24.4520  -12.7800    0.0000 C   0  0
   24.1720  -13.5560    0.0000 C   0  0
   24.7040  -14.1870    0.0000 C   0  0
   23.3600  -13.7010    0.0000 C   0  0
   23.0800  -14.4770    0.0000 C   0  0
   23.6110  -15.1080    0.0000 C   0  0
   24.4230  -14.9630    0.0000 C   0  0
   22.7080  -13.1950    0.0000 C   0  0
   22.0260  -13.6580    0.0000 C   0  0
   22.2550  -14.4500    0.0000 C   0  0
   21.7490  -15.1020    0.0000 C   0  0
   22.0600  -15.8660    0.0000 C   0  0
   20.9310  -14.9890    0.0000 C   0  0
   22.8770  -15.9790    0.0000 C   0  0
   23.1880  -16.7430    0.0000 C   0  0
   24.0050  -16.8560    0.0000 C   0  0
   24.3160  -17.6200    0.0000 C   0  0
   24.5110  -16.2050    0.0000 C   0  0
   22.7200  -15.2200    0.0000 C   0  0
   23.5570  -12.9000    0.0000 C   0  0
   22.9630  -12.3290    0.0000 O   0  0
   25.2360  -14.8180    0.0000 C   0  0
   27.2200  -12.5670    0.0000 C   0  0
   26.4920  -12.3040    0.0000 C   0  0
   27.9520  -13.6060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  3 30  1  0
  3 31  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  5 29  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 11 27  1  0
 12 13  1  0
 12 17  1  0
 12 26  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 27 28  1  0
M  END
> <Synonyms>
Obtusifoliol
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
HMDB01242
CPD-4568

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Obtusifoliol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2(CO)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
12418

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910592D

 53 55  0  0  1  0            999 V2000
   -7.1060   -7.8380    0.0000 C   0  0
   -6.3670   -7.4720    0.0000 C   0  0
   -6.3140   -6.6490    0.0000 C   0  0
   -5.6800   -7.9290    0.0000 C   0  0
   -5.7330   -8.7530    0.0000 O   0  0
   -4.9410   -7.5630    0.0000 S   0  0
   -4.2540   -8.0210    0.0000 C   0  0
   -3.5150   -7.6550    0.0000 C   0  0
   -2.8280   -8.1120    0.0000 N   0  0
   -2.0890   -7.7460    0.0000 C   0  0
   -2.0360   -6.9230    0.0000 O   0  0
   -1.4020   -8.2040    0.0000 C   0  0
   -0.6630   -7.8380    0.0000 C   0  0
    0.0240   -8.2950    0.0000 N   0  0
    0.7630   -7.9290    0.0000 C   0  0
    0.8160   -7.1060    0.0000 O   0  0
    1.4500   -8.3870    0.0000 C   0  0  1  0  0  0
    2.1890   -8.0210    0.0000 C   0  0
    1.8230   -7.2810    0.0000 C   0  0
    2.5550   -8.7600    0.0000 C   0  0
    2.9280   -7.6550    0.0000 C   0  0
    3.6150   -8.1120    0.0000 O   0  0
    4.3540   -7.7460    0.0000 P   0  0
    3.9880   -7.0070    0.0000 O   0  0
    4.7200   -8.4860    0.0000 O   0  0
    5.0940   -7.3800    0.0000 O   0  0
    5.7800   -7.8380    0.0000 P   0  0
    5.3230   -8.5240    0.0000 O   0  0
    6.2380   -7.1510    0.0000 O   0  0
    6.4670   -8.2950    0.0000 O   0  0
    7.2060   -7.9290    0.0000 C   0  0
    7.8930   -8.3870    0.0000 C   0  0  2  0  0  0
    8.6670   -8.1000    0.0000 C   0  0  2  0  0  0
    9.1780   -8.7470    0.0000 C   0  0  2  0  0  0
    8.7210   -9.4340    0.0000 C   0  0  1  0  0  0
    7.9270   -9.2110    0.0000 O   0  0
    9.0080  -10.2070    0.0000 N   0  0
    8.5500  -10.8940    0.0000 C   0  0
    9.0620  -11.5410    0.0000 N   0  0
    9.8350  -11.2550    0.0000 C   0  0
    9.8020  -10.4300    0.0000 C   0  0
   10.4990   -9.9890    0.0000 N   0  0
   11.2300  -10.3720    0.0000 C   0  0
   11.2630  -11.1960    0.0000 N   0  0
   10.5660  -11.6380    0.0000 C   0  0
   10.6000  -12.4620    0.0000 N   0  0
   10.0030   -8.7140    0.0000 O   0  0
    8.8900   -7.3060    0.0000 O   0  0
    9.6890   -7.1020    0.0000 P   0  0
    9.8930   -7.9010    0.0000 O   0  0
    9.4850   -6.3020    0.0000 O   0  0
   10.4880   -6.8970    0.0000 O   0  0
    1.3970   -9.2100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 53  1  1
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 32 36  1  0
 33 34  1  0
 33 48  1  1
 34 35  1  0
 34 47  1  1
 35 36  1  0
 35 37  1  6
 37 38  1  0
 37 41  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 45  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
M  END
> <Synonyms>
Isobutyryl-CoA

> <Source_Id>
HMDB01243

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isobutyryl-CoA

> <Canonical_Smiles>
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12419

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   16.3740   -7.6530    0.0000 C   0  0
   16.3740   -8.4780    0.0000 C   0  0
   17.0880   -8.8910    0.0000 C   0  0
   17.8020   -8.4780    0.0000 C   0  0
   18.5170   -8.8910    0.0000 C   0  0
   19.2310   -8.4780    0.0000 C   0  0
   19.2310   -7.6530    0.0000 O   0  0
   19.9460   -8.8910    0.0000 C   0  0
   20.6600   -8.4780    0.0000 C   0  0
   21.3750   -8.8910    0.0000 C   0  0  1  0  0  0
   22.1280   -8.5550    0.0000 C   0  0
   22.6800   -9.1680    0.0000 C   0  0
   22.2680   -9.8830    0.0000 C   0  0
   22.6040  -10.6370    0.0000 O   0  0
   21.4610   -9.7110    0.0000 C   0  0  2  0  0  0
   20.8480  -10.2630    0.0000 C   0  0
   20.0630  -10.0080    0.0000 C   0  0
   19.4500  -10.5600    0.0000 C   0  0
   19.6220  -11.3680    0.0000 C   0  0
   20.4060  -11.6220    0.0000 C   0  0
   20.5780  -12.4290    0.0000 C   0  0
   21.3620  -12.6840    0.0000 C   0  0
   21.9760  -12.1320    0.0000 O   0  0
   21.5340  -13.4910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
15-keto-13,14-dihydroprostaglandin A2
LMFA03010033

> <Source_Id>
HMDB01244
LMFA03010033

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
15-keto-13,14-dihydroprostaglandin A2

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
12420

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   29.1020  -11.9700    0.0000 Al  0  0
M  END
> <Synonyms>
Aluminum
Aluminium

> <Source_Id>
HMDB01247
DB01370

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Aluminum

> <Canonical_Smiles>
[Al]

> <MMDid>
12421

> <Molecular_Formula>
Al

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
26.98153844

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
   14.4820   -1.2750    0.0000 C   0  0
   11.8420   -1.9670    0.0000 C   0  0
    2.1770    2.5630    0.0000 C   0  0
    1.8410    3.3160    0.0000 C   0  0
    1.6920    1.8950    0.0000 C   0  0
    6.0240    0.9050    0.0000 C   0  0
   10.3110    0.9050    0.0000 C   0  0
   13.1470   -2.2450    0.0000 C   0  0
   13.9010   -2.5800    0.0000 C   0  0
   13.0610   -1.4240    0.0000 C   0  0
    5.3090    0.4930    0.0000 C   0  0
   11.0250    0.4930    0.0000 C   0  0
    5.2230   -0.3280    0.0000 C   0  0
   11.7790    0.8280    0.0000 C   0  0
    4.4160   -0.4990    0.0000 C   0  0
   12.3310    0.2150    0.0000 C   0  0
    4.0040    0.2150    0.0000 C   0  0
   11.9180   -0.4990    0.0000 C   0  0
    2.3260    3.9840    0.0000 C   0  0
    1.9900    4.7370    0.0000 C   0  0
    2.8480    1.0550    0.0000 C   0  0
   13.9870   -3.4010    0.0000 N   0  0
    3.1460    3.8980    0.0000 N   0  0
    3.3330    1.7230    0.0000 N   0  0
   14.5680   -2.0950    0.0000 N   0  0
   13.7280   -0.9390    0.0000 N   0  0
   12.3940   -2.5800    0.0000 N   0  0
    3.1830    0.3020    0.0000 N   0  0
    2.0270    1.1420    0.0000 N   0  0
   12.2540   -1.2530    0.0000 N   0  0
    5.8360   -0.8800    0.0000 O   0  0
   11.9500    1.6350    0.0000 O   0  0
    4.0810   -1.2530    0.0000 O   0  0
   13.1510    0.3020    0.0000 O   0  0
    1.1700    4.8240    0.0000 O   0  0
    7.0400    1.6200    0.0000 O   0  0
    8.4690    0.1910    0.0000 O   0  0
    2.4750    5.4050    0.0000 O   0  0
    7.8650    0.1910    0.0000 O   0  0
    9.2940    1.6200    0.0000 O   0  0
    4.5560    0.8280    0.0000 O   0  0
   11.1110   -0.3280    0.0000 O   0  0
    6.7380    0.4930    0.0000 O   0  0
    9.5960    0.4930    0.0000 O   0  0
    8.1670    1.3180    0.0000 O   0  0
    7.4530    0.9050    0.0000 P   0  0
    8.8820    0.9050    0.0000 P   0  0
  1 25  2  0
  1 26  1  0
  2 27  2  0
  2 30  1  0
  3  4  1  0
  3  5  1  0
  4 19  1  0
  5 29  1  0
  6 11  1  0
  6 43  1  0
  7 12  1  0
  7 44  1  0
  8  9  2  0
  8 10  1  0
  8 27  1  0
  9 22  1  0
  9 25  1  0
 10 26  2  0
 10 30  1  0
 11 13  1  0
 11 41  1  0
 12 14  1  0
 12 42  1  0
 13 15  1  0
 13 31  1  0
 14 16  1  0
 14 32  1  0
 15 17  1  0
 15 33  1  0
 16 18  1  0
 16 34  1  0
 17 28  1  0
 17 41  1  0
 18 30  1  0
 18 42  1  0
 19 20  1  0
 19 23  1  0
 20 35  1  0
 20 38  2  0
 21 24  1  0
 21 28  1  0
 21 29  2  0
 36 46  1  0
 37 47  1  0
 39 46  2  0
 40 47  2  0
 43 46  1  0
 44 47  1  0
 45 46  1  0
 45 47  1  0
M  END
> <Synonyms>
ADP-Ribosyl-L-arginine

> <Source_Id>
HMDB01260

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
ADP-Ribosyl-L-arginine

> <Canonical_Smiles>
NC(CCC\N=C(/N)\NC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)n3cnc4c(N)ncnc34)C(O)C1O)C(=O)O

> <MMDid>
12422

> <Molecular_Formula>
C21H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.17279

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   11.5750   -5.7230    0.0000 C   0  0
   12.2890   -6.1360    0.0000 C   0  0  2  0  0  0
   11.6220   -7.4450    0.0000 C   0  0
   11.8770   -8.2300    0.0000 C   0  0
   12.2890   -6.9600    0.0000 C   0  0  2  0  0  0
   12.7020   -8.2300    0.0000 C   0  0
   11.5750   -4.8980    0.0000 O   0  0
   13.0040   -5.7230    0.0000 O   0  0
   10.8370   -7.1900    0.0000 O   0  0
   11.3920   -8.8980    0.0000 O   0  0
   13.1870   -8.8980    0.0000 O   0  0
   12.9570   -7.4450    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  2  5  1  0
  2  8  1  1
  3  4  1  0
  3  5  1  0
  3  9  2  0
  4  6  1  0
  4 10  2  0
  5 12  1  1
  6 11  2  0
  6 12  1  0
M  END
> <Synonyms>
Dehydroascorbic acid

> <Source_Id>
HMDB01264

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dehydroascorbic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@H]1OC(=O)C(=O)C1=O

> <MMDid>
12423

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.01644

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -0.8570    2.5860    0.0000 P   0  0
   -0.1430    2.1730    0.0000 O   0  0
   -0.4450    3.3000    0.0000 O   0  0
   -1.5720    2.9980    0.0000 O   0  0
   -1.2700    1.8710    0.0000 O   0  0
   -0.1430    1.3480    0.0000 C   0  0
    0.5720    0.9360    0.0000 C   0  0  2  0  0  0
   -0.8570    0.9360    0.0000 O   0  0
    0.5720    0.1100    0.0000 C   0  0  1  0  0  0
    1.2860    1.3480    0.0000 O   0  0
   -0.8570    0.1100    0.0000 C   0  0  2  0  0  0
   -0.1430   -0.3020    0.0000 C   0  0  1  0  0  0
    1.2860   -0.3020    0.0000 O   0  0
   -1.5720   -0.3020    0.0000 C   0  0
   -0.1430   -1.1270    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  1  0
  9 13  1  6
 11 12  1  0
 11 14  1  6
 12 15  1  6
M  END
> <Synonyms>
Fucose 1-phosphate

> <Source_Id>
HMDB01265

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fucose 1-phosphate

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12424

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    9.7860  -14.1600    0.0000 C   0  0
   10.5000  -14.5720    0.0000 C   0  0
   10.5000  -15.3970    0.0000 C   0  0
    9.7860  -15.8100    0.0000 C   0  0
    9.0710  -15.3970    0.0000 N   0  0
    9.0710  -14.5720    0.0000 C   0  0
   11.2150  -15.8100    0.0000 C   0  0
   11.2150  -16.6350    0.0000 O   0  0
   11.9290  -15.3970    0.0000 C   0  0
   12.6440  -15.8100    0.0000 C   0  0
   13.3580  -15.3970    0.0000 C   0  0
   13.3580  -14.5720    0.0000 O   0  0
   14.0720  -15.8100    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
4-Oxo-4-(3-pyridyl)-butanamide
4-oxo-4-(3-pyridyl)-butanamide

> <Source_Id>
HMDB01267
CPD-3190

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Oxo-4-(3-pyridyl)-butanamide

> <Canonical_Smiles>
NC(=O)CCC(=O)c1cccnc1

> <MMDid>
12425

> <Molecular_Formula>
C9H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.074228

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    9.8430    0.9150    0.0000 C   0  0
    9.1290    1.3280    0.0000 C   0  0
    8.4140    0.9150    0.0000 C   0  0
    8.4140    0.0900    0.0000 O   0  0
    7.7000    1.3280    0.0000 O   0  0
    6.9860    0.9150    0.0000 P   0  0
    6.5730    1.6300    0.0000 O   0  0
    6.2710    0.5030    0.0000 O   0  0
    7.3980    0.2010    0.0000 O   0  0
    9.1290    2.1530    0.0000 O   0  0
   10.5580    1.3280    0.0000 O   0  0
   11.2720    0.9150    0.0000 P   0  0
   10.8600    0.2010    0.0000 O   0  0
   11.6850    1.6300    0.0000 O   0  0
   11.9870    0.5030    0.0000 O   0  0
  1  2  1  0
  1 11  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
M  END
> <Synonyms>
Glyceric acid 1,3-biphosphate
1,3-diphosphateglycerate

> <Source_Id>
HMDB01270
DPG

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Glyceric acid 1,3-biphosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(=O)OP(=O)(O)O

> <MMDid>
12426

> <Molecular_Formula>
C3H8O10P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.959274

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    5.5960   -1.0110    0.0000 C   0  0
    7.5400   -2.4320    0.0000 C   0  0
    7.0550   -1.7650    0.0000 C   0  0
    8.3600   -2.3460    0.0000 C   0  0
    8.2110   -0.9250    0.0000 C   0  0
    6.4930    0.9260    0.0000 C   0  0
    7.1600    0.4410    0.0000 C   0  0
    5.8260    0.4410    0.0000 C   0  0
    7.3900   -1.0110    0.0000 C   0  0
    6.9050   -0.3440    0.0000 C   0  0  1  0  0  0
   10.6720   -0.6660    0.0000 C   0  0  1  0  0  0
   11.1570   -1.3340    0.0000 C   0  0  1  0  0  0
    9.8520   -0.7520    0.0000 C   0  0  2  0  0  0
   10.8220   -2.0870    0.0000 C   0  0  1  0  0  0
    9.5160   -1.5060    0.0000 C   0  0  1  0  0  0
   11.3060   -2.7550    0.0000 C   0  0
    8.6960   -1.5920    0.0000 N   0  3
    6.0800   -0.3440    0.0000 N   0  0
   11.0080    0.0870    0.0000 O   0  0
   11.9780   -1.2480    0.0000 O   0  0
    9.3670   -0.0850    0.0000 O   0  0
   10.9710   -3.5080    0.0000 O   0  5
   12.1270   -2.6690    0.0000 O   0  0
   10.0010   -2.1740    0.0000 O   0  0
  1 18  1  0
  2  3  2  0
  2  4  1  0
  3  9  1  0
  4 17  2  0
  5  9  2  0
  5 17  1  0
  6  7  1  0
  6  8  1  0
 10  7  1  0
  8 18  1  0
 10  9  1  1
 10 18  1  0
 11 12  1  0
 11 13  1  0
 11 19  1  1
 12 14  1  0
 12 20  1  6
 13 15  1  0
 13 21  1  6
 14 16  1  1
 14 24  1  0
 15 17  1  6
 15 24  1  0
 16 22  1  0
 16 23  2  0
M  CHG  2  17   1  22  -1
M  END
> <Synonyms>
Nicotine glucuronide

> <Source_Id>
HMDB01272

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nicotine glucuronide

> <Canonical_Smiles>
CN1CCC[C@H]1c2ccc[n+](c2)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-]

> <MMDid>
12427

> <Molecular_Formula>
C16H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.147788

$$$$

  SciTegic01210910592D

 39 39  0  0  1  0            999 V2000
    0.1690    0.3930    0.0000 C   0  0  1  0  0  0
   -0.2440   -0.3220    0.0000 C   0  0  1  0  0  0
   -0.6560    0.3930    0.0000 C   0  0  2  0  0  0
    0.8830    0.8050    0.0000 C   0  0
   -0.2440   -1.1470    0.0000 C   0  0
   -0.8000    1.2050    0.0000 C   0  0
   -1.4320    0.1110    0.0000 C   0  0
    1.5980    0.3930    0.0000 O   0  0
    0.4710   -1.5590    0.0000 C   0  0
   -1.5750    1.4880    0.0000 C   0  0
    2.3120    0.8050    0.0000 P   0  0
    0.4710   -2.3840    0.0000 C   0  0
    1.1850   -1.1470    0.0000 C   0  0
   -1.7180    2.3000    0.0000 C   0  0
    3.0270    1.2180    0.0000 O   0  0
    1.9000    1.5200    0.0000 O   0  0
    2.7250    0.0910    0.0000 O   0  0
    1.1850   -2.7970    0.0000 C   0  0
   -2.4930    2.5820    0.0000 C   0  0
    3.7410    0.8050    0.0000 P   0  0
    1.1850   -3.6220    0.0000 C   0  0
   -2.6360    3.3950    0.0000 C   0  0
   -3.1250    2.0520    0.0000 C   0  0
    3.3290    0.0910    0.0000 O   0  0
    4.1540    1.5200    0.0000 O   0  0
    4.4560    0.3930    0.0000 O   0  0
    1.9000   -4.0340    0.0000 C   0  0
   -3.4120    3.6770    0.0000 C   0  0
    1.9000   -4.8590    0.0000 C   0  0
    2.6140   -3.6220    0.0000 C   0  0
   -3.5550    4.4890    0.0000 C   0  0
    2.6140   -5.2720    0.0000 C   0  0
   -4.3300    4.7710    0.0000 C   0  0
    2.6140   -6.0970    0.0000 C   0  0
   -4.4740    5.5840    0.0000 C   0  0
   -4.9620    4.2410    0.0000 C   0  0
    3.3290   -6.5090    0.0000 C   0  0
    3.3290   -7.3340    0.0000 C   0  0
    4.0430   -6.0970    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  3  1  0
  2  5  1  6
  3  6  1  6
  3  7  1  1
  4  8  1  0
  5  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 22 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 31 33  2  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 34 37  2  0
 37 38  1  0
 37 39  1  0
M  END
> <Synonyms>
Presqualene diphosphate

> <Source_Id>
HMDB01278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Presqualene diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)[C@@]1(C)CC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
12428

> <Molecular_Formula>
C30H52O7P2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.318829

$$$$

  SciTegic01210910592D

 61 66  0  0  1  0            999 V2000
   13.1160   -8.9080    0.0000 P   0  0
   20.2610   -8.9080    0.0000 P   0  0
   14.5450   -8.9080    0.0000 P   0  0
   18.8320   -8.9080    0.0000 P   0  0
   15.9740   -8.9080    0.0000 P   0  0
   17.4030   -8.9080    0.0000 P   0  0
   10.8870  -10.1410    0.0000 O   0  0
   23.1580   -8.9850    0.0000 O   0  0
    8.8470   -9.5120    0.0000 O   0  0
   23.6330  -11.0660    0.0000 O   0  0
   10.0480   -8.1780    0.0000 O   0  0
   21.8780  -10.6930    0.0000 O   0  0
   12.4020   -9.3200    0.0000 O   0  0
   20.9760   -9.3200    0.0000 O   0  0
   13.8310   -8.4950    0.0000 O   0  0
   19.5470   -8.4950    0.0000 O   0  0
   12.7040   -8.1940    0.0000 O   0  0
   19.8490   -9.6220    0.0000 O   0  0
   13.5290   -9.6220    0.0000 O   0  0
   20.6740   -8.1940    0.0000 O   0  0
   15.2600   -9.3200    0.0000 O   0  0
   18.1180   -9.3200    0.0000 O   0  0
   14.1330   -9.6220    0.0000 O   0  0
   18.4200   -8.1940    0.0000 O   0  0
   14.9580   -8.1940    0.0000 O   0  0
   19.2450   -9.6220    0.0000 O   0  0
   16.6890   -8.4950    0.0000 O   0  0
   15.5620   -8.1940    0.0000 O   0  0
   16.9910   -9.6220    0.0000 O   0  0
   16.3870   -9.6220    0.0000 O   0  0
   17.8160   -8.1940    0.0000 O   0  0
    9.7440  -11.0660    0.0000 N   0  0
   24.5310   -9.5120    0.0000 N   0  0
    9.6050  -12.3940    0.0000 N   0  0
   25.7500   -8.9690    0.0000 N   0  0
    8.2700  -10.7530    0.0000 N   0  0
   24.9960  -10.9450    0.0000 N   0  0
    7.4300  -11.9090    0.0000 N   0  0
   26.4180  -11.0950    0.0000 N   0  0
    8.0110  -13.2140    0.0000 N   0  0
   27.2580   -9.9390    0.0000 N   0  0
    9.6670   -9.5980    0.0000 C   0  0  2  0  0  0
   23.2980  -10.3120    0.0000 C   0  0  2  0  0  0
   10.2190   -8.9850    0.0000 C   0  0  1  0  0  0
   22.4910  -10.1410    0.0000 C   0  0  1  0  0  0
   10.0800  -10.3120    0.0000 C   0  0  1  0  0  0
   23.7100   -9.5980    0.0000 C   0  0  1  0  0  0
   10.9730   -9.3200    0.0000 C   0  0  1  0  0  0
   22.4040   -9.3200    0.0000 C   0  0  1  0  0  0
   11.6870   -8.9080    0.0000 C   0  0
   21.6900   -8.9080    0.0000 C   0  0
    8.9370  -11.2380    0.0000 C   0  0
   25.0830  -10.1250    0.0000 C   0  0
   10.1570  -11.7810    0.0000 C   0  0
   24.9430   -8.7970    0.0000 C   0  0
    8.8510  -12.0580    0.0000 C   0  0
   25.8360   -9.7890    0.0000 C   0  0
    8.0970  -12.3940    0.0000 C   0  0
   26.5040  -10.2740    0.0000 C   0  0
    7.5160  -11.0880    0.0000 C   0  0
   25.6640  -11.4300    0.0000 C   0  0
  1 13  1  0
  1 15  1  0
  1 17  1  0
  1 19  2  0
  2 14  1  0
  2 16  1  0
  2 18  1  0
  2 20  2  0
  3 15  1  0
  3 21  1  0
  3 23  1  0
  3 25  2  0
  4 16  1  0
  4 22  1  0
  4 24  1  0
  4 26  2  0
  5 21  1  0
  5 27  1  0
  5 28  1  0
  5 30  2  0
  6 22  1  0
  6 27  1  0
  6 29  1  0
  6 31  2  0
  7 46  1  0
  7 48  1  0
  8 47  1  0
  8 49  1  0
 42  9  1  6
 43 10  1  6
 44 11  1  6
 45 12  1  6
 13 50  1  0
 14 51  1  0
 46 32  1  1
 32 52  1  0
 32 54  1  0
 47 33  1  1
 33 53  1  0
 33 55  1  0
 34 54  2  0
 34 56  1  0
 35 55  2  0
 35 57  1  0
 36 52  2  0
 36 60  1  0
 37 53  2  0
 37 61  1  0
 38 58  1  0
 38 60  2  0
 39 59  1  0
 39 61  2  0
 40 58  1  0
 41 59  1  0
 42 44  1  0
 42 46  1  0
 43 45  1  0
 43 47  1  0
 44 48  1  0
 45 49  1  0
 48 50  1  1
 49 51  1  1
 52 56  1  0
 53 57  1  0
 56 58  2  0
 57 59  2  0
M  END
> <Synonyms>
Diadenosine hexaphosphate

> <Source_Id>
HMDB01282

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diadenosine hexaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
12429

> <Molecular_Formula>
C20H30N10O25P6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
995.980937

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
    6.2620    4.3840    0.0000 C   0  0
    6.6280    3.6440    0.0000 C   0  0
    6.9940    2.9050    0.0000 C   0  0
    5.8880    3.2780    0.0000 C   0  0
    5.2020    3.7360    0.0000 O   0  0
    4.4620    3.3700    0.0000 P   0  0
    4.0960    4.1090    0.0000 O   0  0
    4.8280    2.6300    0.0000 O   0  0
    3.7230    3.0040    0.0000 O   0  0
    3.0360    3.4610    0.0000 P   0  0
    2.5790    2.7740    0.0000 O   0  0
    3.4940    4.1480    0.0000 O   0  0
    2.3500    3.9180    0.0000 O   0  0
    1.6100    3.5530    0.0000 C   0  0
    0.9240    4.0100    0.0000 C   0  0
    0.1500    3.7230    0.0000 C   0  0
   -0.3620    4.3710    0.0000 C   0  0
    0.0960    5.0570    0.0000 C   0  0
    0.8900    4.8340    0.0000 O   0  0
   -0.1910    5.8310    0.0000 N   0  0
    0.2660    6.5170    0.0000 C   0  0
   -0.2450    7.1640    0.0000 N   0  0
   -1.0190    6.8780    0.0000 C   0  0
   -0.9850    6.0540    0.0000 C   0  0
   -1.6820    5.6120    0.0000 N   0  0
   -2.4130    5.9960    0.0000 C   0  0
   -2.4460    6.8200    0.0000 N   0  0
   -1.7490    7.2610    0.0000 C   0  0
   -1.7830    8.0850    0.0000 N   0  0
   -1.1860    4.3370    0.0000 O   0  0
   -0.0730    2.9290    0.0000 O   0  0
   -0.8720    2.7250    0.0000 P   0  0
   -1.0760    3.5240    0.0000 O   0  0
   -0.6680    1.9260    0.0000 O   0  0
   -1.6720    2.5210    0.0000 O   0  0
    7.3670    4.0100    0.0000 C   0  0
    8.0540    3.5530    0.0000 C   0  0
    8.0010    2.7290    0.0000 O   0  0
    8.7930    3.9180    0.0000 N   0  0
    9.4800    3.4610    0.0000 C   0  0
   10.2190    3.8270    0.0000 C   0  0
   10.9060    3.3700    0.0000 C   0  0
   10.8530    2.5460    0.0000 O   0  0
   11.6450    3.7360    0.0000 N   0  0
   12.3320    3.2780    0.0000 C   0  0
   13.0710    3.6440    0.0000 C   0  0
   13.7580    3.1870    0.0000 S   0  0
   14.4970    3.5530    0.0000 C   0  0
   14.5500    4.3760    0.0000 O   0  0
   15.1840    3.0950    0.0000 C   0  0
   15.9230    3.4610    0.0000 C   0  0
   16.6100    3.0040    0.0000 C   0  0
   17.3490    3.3700    0.0000 C   0  0
   17.4020    4.1930    0.0000 O   0  0
   18.0360    2.9120    0.0000 O   0  0
    7.4200    4.8330    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 16 31  1  0
 17 18  1  0
 17 30  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 36 37  1  0
 36 56  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
M  END
> <Synonyms>
Glutaconyl-CoA

> <Source_Id>
HMDB01290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glutaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(=O)O

> <MMDid>
12430

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   18.7340    4.5970    0.0000 S   0  0
    5.4800    3.7490    0.0000 P   0  0
    8.0130    4.8710    0.0000 P   0  0
    9.4390    4.7800    0.0000 P   0  0
    5.8670    6.2440    0.0000 O   0  0
    4.9040    4.3390    0.0000 O   0  0
    3.7910    5.7470    0.0000 O   0  0
    7.3260    5.3290    0.0000 O   0  0
    4.8900    3.1730    0.0000 O   0  0
    6.0570    3.1590    0.0000 O   0  0
    8.7000    4.4140    0.0000 O   0  0
    6.0710    4.3260    0.0000 O   0  0
   10.1780    5.1460    0.0000 O   0  0
    7.5560    4.1850    0.0000 O   0  0
    8.4700    5.5580    0.0000 O   0  0
   12.3970    6.2440    0.0000 O   0  0
    9.0730    5.5190    0.0000 O   0  0
    9.8050    4.0400    0.0000 O   0  0
   12.9780    4.1400    0.0000 O   0  0
   15.8300    3.9560    0.0000 O   0  0
   19.5270    5.7860    0.0000 O   0  0
    4.7860    7.2410    0.0000 N   0  0
    3.9580    8.2880    0.0000 N   0  0
    6.0600    8.0470    0.0000 N   0  0
    5.8530    9.4610    0.0000 N   0  0
    4.5250    9.9890    0.0000 N   0  0
   13.7700    5.3290    0.0000 N   0  0
   16.6220    5.1460    0.0000 N   0  0
    5.1270    5.1340    0.0000 C   0  0
    4.6150    5.7810    0.0000 C   0  0
    5.9000    5.4200    0.0000 C   0  0
    5.0730    6.4670    0.0000 C   0  0
    6.5870    4.9630    0.0000 C   0  0
    5.2430    7.9280    0.0000 C   0  0
    3.9920    7.4640    0.0000 C   0  0
    4.7320    8.5750    0.0000 C   0  0
   11.6040    5.0540    0.0000 C   0  0
    5.0360    9.3410    0.0000 C   0  0
   12.3440    5.4200    0.0000 C   0  0
   10.8650    4.6880    0.0000 C   0  0
   11.2390    5.7940    0.0000 C   0  0
   11.9700    4.3150    0.0000 C   0  0
    6.3640    8.8140    0.0000 C   0  0
   13.0300    4.9630    0.0000 C   0  0
   14.4560    4.8710    0.0000 C   0  0
   15.1960    5.2370    0.0000 C   0  0
   23.7520    4.6880    0.0000 C   0  0
   23.0130    4.3220    0.0000 C   0  0
   24.4390    4.2310    0.0000 C   0  0
   22.3260    4.7800    0.0000 C   0  0
   15.8820    4.7800    0.0000 C   0  0
   25.1780    4.5970    0.0000 C   0  0
   21.5860    4.4140    0.0000 C   0  0
   25.8650    4.1400    0.0000 C   0  0
   17.3080    4.6880    0.0000 C   0  0
   20.9000    4.8710    0.0000 C   0  0
   18.0480    5.0540    0.0000 C   0  0
   20.1600    4.5050    0.0000 C   0  0
   19.4740    4.9630    0.0000 C   0  0
  1 57  1  0
  1 59  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
  6 29  1  0
  7 30  1  0
  8 33  1  0
 13 40  1  0
 16 39  1  0
 19 44  2  0
 20 51  2  0
 21 59  2  0
 22 32  1  0
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 43  1  0
 25 38  1  0
 25 43  2  0
 26 38  1  0
 27 44  1  0
 27 45  1  0
 28 51  1  0
 28 55  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 36 38  2  0
 37 39  1  0
 37 40  1  0
 37 41  1  0
 37 42  1  0
 39 44  1  0
 45 46  1  0
 46 51  1  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 49 52  1  0
 50 53  1  0
 52 54  1  0
 53 56  1  0
 55 57  1  0
 56 58  2  0
 58 59  1  0
M  END
> <Synonyms>
trans-D-Decenoyl-CoA

> <Source_Id>
HMDB01291

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-D-Decenoyl-CoA

> <Canonical_Smiles>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12431

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
    0.0410    0.9400    0.0000 C   0  0  1  0  0  0
    0.7090    0.4550    0.0000 C   0  0  2  0  0  0
    0.4540   -0.3300    0.0000 C   0  0  1  0  0  0
   -0.3710   -0.3300    0.0000 C   0  0
   -0.6260    0.4550    0.0000 O   0  0
    0.0410    1.7640    0.0000 C   0  0
    1.4930    0.7100    0.0000 O   0  0
    0.9390   -0.9970    0.0000 O   0  0
   -0.6730    2.1770    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  1
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3  8  1  6
  4  5  1  0
  6  9  1  0
M  END
> <Synonyms>
1-deoxy-D-xylulose

> <Source_Id>
HMDB01292

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-deoxy-D-xylulose

> <Canonical_Smiles>
OC[C@@H]1OC[C@@H](O)[C@@H]1O

> <MMDid>
12432

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
   -0.2920    2.1440    0.0000 C   0  0
    0.4920    1.8890    0.0000 C   0  0
   -0.9060    1.5920    0.0000 C   0  0
    0.0510    0.5300    0.0000 C   0  0
    2.1160    1.3120    0.0000 C   0  0
    2.7830    0.8270    0.0000 C   0  0
    0.6640    1.0820    0.0000 C   0  0
    1.4480    0.8270    0.0000 C   0  0
    2.5280    0.0420    0.0000 C   0  0
   -0.7340    0.7850    0.0000 N   0  0
    1.7030    0.0420    0.0000 N   0  0
    3.0130   -0.6250    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  7  1  0
  3 10  2  0
  4  7  2  0
  4 10  1  0
  5  6  1  0
  5  8  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Synonyms>
Norcotinine
norcotinine

> <Source_Id>
HMDB01297
CPD-2749

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Norcotinine

> <Canonical_Smiles>
O=C1CCC(N1)c2cccnc2

> <MMDid>
12433

> <Molecular_Formula>
C9H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.079313

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   -0.1790   -0.6370    0.0000 O   0  0
    0.2340   -1.3510    0.0000 P   0  0
    0.9480   -0.9390    0.0000 O   0  0
    1.6620   -1.3510    0.0000 C   0  0
    2.3770   -0.9390    0.0000 C   0  0
    3.0910   -1.3510    0.0000 C   0  0  1  0  0  0
    3.8060   -0.9390    0.0000 C   0  0  1  0  0  0
    4.5200   -1.3510    0.0000 C   0  0
    5.2350   -0.9390    0.0000 S   0  0
    5.9490   -1.3510    0.0000 C   0  0
   -0.4810   -1.7640    0.0000 O   0  0
    0.6460   -2.0660    0.0000 O   0  0
    2.3770   -0.1140    0.0000 O   0  0
    3.0910   -2.1760    0.0000 O   0  0
    3.8060   -0.1140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  2  0
  6  7  1  0
  6 14  1  1
  7  8  1  0
  7 15  1  6
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
5-methylthioribulose 1-phosphate

> <Source_Id>
HMDB01299

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-methylthioribulose 1-phosphate

> <Canonical_Smiles>
CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O

> <MMDid>
12434

> <Molecular_Formula>
C6H13O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.011963

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -0.6090   -1.6000    0.0000 C   0  0  1  0  0  0
   -0.6950   -2.4200    0.0000 C   0  0  1  0  0  0
   -1.5020   -2.5920    0.0000 C   0  0  1  0  0  0
   -1.9150   -1.8770    0.0000 C   0  0  2  0  0  0
   -1.3630   -1.2640    0.0000 O   0  0
   -0.0820   -2.9720    0.0000 O   0  0
   -1.8380   -3.3460    0.0000 O   0  0
    0.1050   -1.1870    0.0000 N   0  0
   -2.7350   -1.7910    0.0000 C   0  0
    0.8200   -1.6000    0.0000 C   0  0
    1.5340   -1.1870    0.0000 C   0  0
    2.2490   -1.6000    0.0000 N   0  0
    2.9630   -1.1870    0.0000 C   0  0
   -3.0710   -1.0380    0.0000 O   0  0
   -2.5860   -0.3700    0.0000 P   0  0
   -1.9190   -0.8550    0.0000 O   0  0
    3.6780   -1.6000    0.0000 O   0  0
    0.8200   -2.4250    0.0000 O   0  0
   -3.2540    0.1150    0.0000 O   0  0
   -2.1010    0.2970    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  8  1  1
  2  3  1  0
  2  6  1  6
  3  4  1  0
  3  7  1  6
  4  5  1  0
  4  9  1  1
  8 10  1  0
  9 14  1  0
 10 11  1  0
 10 18  2  0
 11 12  1  0
 12 13  1  0
 13 17  2  0
 14 15  1  0
 15 16  1  0
 15 19  2  0
 15 20  1  0
M  END
> <Synonyms>
5'-Phosphoribosyl-N-formylglycinamide

> <Source_Id>
HMDB01308

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5'-Phosphoribosyl-N-formylglycinamide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1COP(=O)(O)O

> <MMDid>
12435

> <Molecular_Formula>
C8H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.05152

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    4.1800   -4.4440    0.0000 Cl  0  0
    2.0370   -1.5570    0.0000 O   0  0
    4.8950   -0.7320    0.0000 O   0  0
    5.6090   -1.9690    0.0000 O   0  0
    3.4660   -1.5570    0.0000 N   0  0
    2.7510   -2.7940    0.0000 C   0  0
    2.7510   -1.9690    0.0000 C   0  0
    4.1800   -1.9690    0.0000 C   0  0
    3.4660   -3.2070    0.0000 C   0  0
    2.0370   -3.2070    0.0000 C   0  0
    3.4660   -4.0320    0.0000 C   0  0
    2.0370   -4.0320    0.0000 C   0  0
    2.7510   -4.4440    0.0000 C   0  0
    4.8950   -1.5570    0.0000 C   0  0
  1 11  1  0
  2  7  2  0
  3 14  1  0
  4 14  2  0
  5  7  1  0
  5  8  1  0
  6  7  1  0
  6  9  2  0
  6 10  1  0
  8 14  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
m-Chlorohippuric acid
m-chlorohippurate

> <Source_Id>
HMDB01309
CPD-3487

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
m-Chlorohippuric acid

> <Canonical_Smiles>
OC(=O)CNC(=O)c1cccc(Cl)c1

> <MMDid>
12436

> <Molecular_Formula>
C9H8ClNO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.01927171

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   22.2660  -18.5300    0.0000 P   0  0
M  END
> <Synonyms>
Phosphorus

> <Source_Id>
HMDB01315

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphorus

> <Canonical_Smiles>
P

> <MMDid>
12437

> <Molecular_Formula>
H3P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
33.997237

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   13.4220  -17.6310    0.0000 C   0  0
   14.1370  -18.0440    0.0000 C   0  0  1  0  0  0
   14.8510  -17.6310    0.0000 C   0  0  1  0  0  0
   15.5660  -18.0440    0.0000 C   0  0
   16.2800  -17.6310    0.0000 O   0  0
   14.1370  -18.8690    0.0000 O   0  0
   12.7080  -18.0440    0.0000 O   0  0
   14.8510  -16.8060    0.0000 O   0  0
   16.9950  -18.0440    0.0000 P   0  0
   16.5820  -18.7580    0.0000 O   0  0
   17.4070  -17.3290    0.0000 O   0  0
   17.7090  -18.4560    0.0000 O   0  0
  1  2  1  0
  1  7  2  0
  2  3  1  0
  2  6  1  1
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Synonyms>
D-Erythrose 4-phosphate

> <Source_Id>
HMDB01321

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Erythrose 4-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)C=O

> <MMDid>
12438

> <Molecular_Formula>
C4H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.008592

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    4.7090   -0.9200    0.0000 O   0  0
    4.4430    0.7010    0.0000 O   0  0
    3.4040   -0.3390    0.0000 N   0  0
    0.7880   -1.5880    0.0000 N   0  0
    3.8880   -1.0060    0.0000 C   0  0
    2.5780   -0.3390    0.0000 C   0  0
    2.3240    0.4460    0.0000 C   0  0
    2.9910    0.9310    0.0000 C   0  0
    3.6580    0.4460    0.0000 C   0  0
    2.0940   -1.0060    0.0000 C   0  0
    1.2730   -0.9200    0.0000 C   0  0
    1.1240   -2.3410    0.0000 C   0  0
    2.4290   -1.7600    0.0000 C   0  0
    1.9440   -2.4270    0.0000 C   0  0
  1  5  1  0
  2  9  2  0
  3  5  1  0
  3  6  1  0
  3  9  1  0
  4 11  2  0
  4 12  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Synonyms>
N'-Hydroxymethylnorcotinine
N'-hydroxymethyl-norcotinine

> <Source_Id>
HMDB01324
CPD-3188

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
N'-Hydroxymethylnorcotinine

> <Canonical_Smiles>
OCN1C(CCC1=O)c2cccnc2

> <MMDid>
12439

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   31.7850  -17.8990    0.0000 Rb  0  0
M  END
> <Synonyms>
Rubidium

> <Source_Id>
HMDB01327

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Rubidium

> <Canonical_Smiles>
[Rb]

> <MMDid>
12440

> <Molecular_Formula>
Rb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
1

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.9117893

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    2.7430   -0.6500    0.0000 O   0  0
    3.0840    0.9550    0.0000 N   0  0
    4.6980   -0.9570    0.0000 N   0  0
    3.8680    1.2100    0.0000 C   0  0
    2.8290    0.1700    0.0000 C   0  0
    2.4160    1.4400    0.0000 C   0  0
    2.0040    0.1700    0.0000 C   0  0
    1.7490    0.9550    0.0000 C   0  0
    3.6360   -0.0010    0.0000 C   0  0
    3.8910   -0.7860    0.0000 C   0  0
    5.2500   -0.3440    0.0000 C   0  0
    4.1880    0.6120    0.0000 C   0  0
    4.9950    0.4400    0.0000 C   0  0
  1  5  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3 10  2  0
  3 11  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  7  8  1  0
  9 10  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
2'-Hydroxynicotine
2'-hydroxynicotine

> <Source_Id>
HMDB01329
CPD-3187

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2'-Hydroxynicotine

> <Canonical_Smiles>
CN1CCCC1(O)c2cccnc2

> <MMDid>
12441

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.0570   -6.1810    0.0000 P   0  0
   26.3240   -6.5590    0.0000 O   0  0
   27.7910   -5.8030    0.0000 O   0  0
   28.5640   -4.6020    0.0000 O   0  0
   30.6850   -5.1170    0.0000 O   0  0
   26.6800   -5.4480    0.0000 O   0  0
   27.4350   -6.9140    0.0000 O   0  0
   24.2030   -6.0440    0.0000 N   0  3
   29.9120   -6.3180    0.0000 N   0  0
   36.3540   -6.2150    0.0000 C   0  0
   35.6210   -6.5930    0.0000 C   0  0
   37.0480   -6.6620    0.0000 C   0  0
   34.9270   -6.1470    0.0000 C   0  0
   37.7820   -6.2840    0.0000 C   0  0
   34.1940   -6.5240    0.0000 C   0  0
   38.4760   -6.7300    0.0000 C   0  0
   33.5000   -6.0780    0.0000 C   0  0
   39.2090   -6.3530    0.0000 C   0  0
   32.7660   -6.4560    0.0000 C   0  0
   39.9030   -6.7990    0.0000 C   0  0
   32.3500   -0.2410    0.0000 C   0  0
   32.3100   -1.0650    0.0000 C   0  0
   33.0840    0.1370    0.0000 C   0  0
   31.5770   -1.4430    0.0000 C   0  0
   33.1230    0.9610    0.0000 C   0  0
   32.0730   -6.0090    0.0000 C   0  0
   40.6360   -6.4210    0.0000 C   0  0
   31.5370   -2.2670    0.0000 C   0  0
   33.8570    1.3380    0.0000 C   0  0
   24.8960   -6.4900    0.0000 C   0  0
   29.2180   -5.8720    0.0000 C   0  0  2  0  0  0
   30.8040   -2.6440    0.0000 C   0  0
   31.3390   -6.3870    0.0000 C   0  0
   33.8960    2.1620    0.0000 C   0  0
   41.3300   -6.8680    0.0000 C   0  0
   29.2580   -5.0480    0.0000 C   0  0  1  0  0  0
   23.7560   -6.7380    0.0000 C   0  0
   23.5090   -5.5970    0.0000 C   0  0
   24.6490   -5.3500    0.0000 C   0  0
   30.7640   -3.4680    0.0000 C   0  0
   25.6300   -6.1120    0.0000 C   0  0
   34.6300    2.5400    0.0000 C   0  0
   28.4840   -6.2500    0.0000 C   0  0
   30.6450   -5.9410    0.0000 C   0  0
   42.0640   -6.4900    0.0000 C   0  0
   29.9910   -4.6700    0.0000 C   0  0
   30.0310   -3.8460    0.0000 C   0  0
   34.6690    3.3640    0.0000 C   0  0
   42.7570   -6.9360    0.0000 C   0  0
   35.4030    3.7420    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  6  1  0
  1  7  2  0
  2 41  1  0
  3 43  1  0
 36  4  1  6
  5 44  2  0
  8 30  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 31  9  1  1
  9 44  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 26  1  0
 20 27  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 28  1  0
 25 29  1  0
 26 33  1  0
 27 35  1  0
 28 32  1  0
 29 34  1  0
 30 41  1  0
 31 36  1  0
 31 43  1  0
 32 40  1  0
 33 44  1  0
 34 42  1  0
 35 45  1  0
 36 46  1  0
 40 47  1  0
 42 48  1  0
 45 49  1  0
 46 47  2  0
 48 50  1  0
M  CHG  1   8   1
M  END
> <Synonyms>
Sphingomyelin SM(d18:1/18:0)
LMSP03010001

> <Source_Id>
HMDB01348
LMSP03010001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphingomyelin SM(d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
12442

> <Molecular_Formula>
C41H84N2O6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
731.607249

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    7.8700   -2.1470    0.0000 O   0  0
    7.1550   -0.0840    0.0000 O   0  0
    9.2980   -1.3220    0.0000 O   0  0
    5.0120   -2.1470    0.0000 O   0  0
    4.2970   -0.9090    0.0000 O   0  0
    5.7260   -0.0840    0.0000 O   0  0
    7.8700   -1.3220    0.0000 C   0  0  1  0  0  0
    7.1550   -0.9090    0.0000 C   0  0  2  0  0  0
    8.5840   -0.9090    0.0000 C   0  0
    6.4400   -1.3220    0.0000 C   0  0
    5.0120   -1.3220    0.0000 C   0  0
    5.7260   -0.9090    0.0000 C   0  0
  7  1  1  1
  8  2  1  6
  3  9  1  0
  4 11  1  0
  5 11  2  0
  6 12  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Synonyms>
2-Keto-3-deoxy-D-gluconic acid

> <Source_Id>
HMDB01353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Keto-3-deoxy-D-gluconic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)CC(=O)C(=O)O

> <MMDid>
12443

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    7.9020    4.3590    0.0000 O   0  0
    8.6160    3.1210    0.0000 O   0  0
   10.0450    5.5960    0.0000 O   0  0
   12.1890    5.1840    0.0000 O   0  0
   15.1150    0.2880    0.0000 O   0  0
   11.4740    5.5960    0.0000 O   0  5
   11.4740    3.9460    0.0000 N   0  0
   17.5900   -1.1410    0.0000 N   0  0
   15.9400    1.7170    0.0000 N   0  3
   15.0460    2.7090    0.0000 N   0  0
   17.5900    1.7170    0.0000 N   0  0
   17.5900    0.2880    0.0000 N   0  0
   16.3520   -0.4270    0.0000 N   0  0
   10.7600    4.3590    0.0000 C   0  0  1  0  0  0
   10.0450    3.9460    0.0000 C   0  0
    9.3310    4.3590    0.0000 C   0  0
   16.3520    2.4310    0.0000 C   0  0  1  0  0  0
   15.8000    3.0440    0.0000 C   0  0
   17.1770    2.4310    0.0000 C   0  0
    8.6160    3.9460    0.0000 C   0  0
   10.7600    5.1840    0.0000 C   0  0
   12.1890    4.3590    0.0000 C   0  0
   15.1330    1.8880    0.0000 C   0  0
   17.1770   -0.4270    0.0000 C   0  0
   17.1770    1.0020    0.0000 C   0  0
   15.9400    0.2880    0.0000 C   0  0
   16.3520    1.0020    0.0000 C   0  0
   14.3320    3.1210    0.0000 C   0  0
   12.9030    3.9460    0.0000 C   0  0
   13.6180    2.7090    0.0000 C   0  0
   14.3320    3.9460    0.0000 C   0  0
   12.9030    3.1210    0.0000 C   0  0
   13.6180    4.3590    0.0000 C   0  0
  1 20  1  0
  2 20  2  0
  3 21  2  0
  4 22  2  0
  5 26  2  0
  6 21  1  0
 14  7  1  1
  7 22  1  0
  8 24  1  0
  9 17  1  0
  9 23  2  0
  9 27  1  0
 10 18  1  0
 10 23  1  0
 10 28  1  0
 11 19  1  0
 11 25  1  0
 12 24  1  0
 12 25  1  0
 13 24  2  0
 13 26  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 20  1  0
 17 18  1  1
 17 19  1  0
 22 29  1  0
 25 27  2  0
 26 27  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
 30 32  1  0
 31 33  2  0
M  CHG  2   6  -1   9   1
M  END
> <Synonyms>
5,10-Methenyltetrahydrofolic acid

> <Source_Id>
HMDB01354

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5,10-Methenyltetrahydrofolic acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NC[C@@H]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])N1

> <MMDid>
12444

> <Molecular_Formula>
C20H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.155333

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    3.1480    0.8290    0.0000 O   0  0
    2.1090   -0.2110    0.0000 N   0  0
   -0.5060   -1.4600    0.0000 N   0  3
    2.5940   -0.8780    0.0000 C   0  0
   -1.3270   -1.3730    0.0000 C   0  0
    1.2840   -0.2110    0.0000 C   0  0
    1.0290    0.5740    0.0000 C   0  0
    1.6960    1.0590    0.0000 C   0  0
    2.3640    0.5740    0.0000 C   0  0
    0.7990   -0.8780    0.0000 C   0  0
   -0.0220   -0.7920    0.0000 C   0  0
   -0.1710   -2.2130    0.0000 C   0  0
    1.1350   -1.6320    0.0000 C   0  0
    0.6500   -2.3000    0.0000 C   0  0
  1  9  2  0
  2  4  1  0
  2  6  1  0
  2  9  1  0
  3  5  1  0
  3 11  2  0
  3 12  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  CHG  1   3   1
M  END
> <Synonyms>
Cotinine methonium ion
cotinine methonium ion

> <Source_Id>
HMDB01365
CPD-3184

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Cotinine methonium ion

> <Canonical_Smiles>
CN1C(CCC1=O)c2ccc[n+](C)c2

> <MMDid>
12445

> <Molecular_Formula>
C11H15N2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
191.118987

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   15.6980  -15.7170    0.0000 C   0  0
   16.4130  -16.1300    0.0000 C   0  0
   16.4130  -16.9540    0.0000 O   0  0
   17.1270  -15.7170    0.0000 C   0  0
   17.8420  -16.1300    0.0000 C   0  0  2  0  0  0
   17.8420  -16.9540    0.0000 O   0  0
   18.5560  -15.7170    0.0000 C   0  0  2  0  0  0
   18.5560  -14.8920    0.0000 O   0  0
   19.2710  -16.1300    0.0000 C   0  0
   19.9850  -15.7170    0.0000 O   0  0
   20.7000  -16.1300    0.0000 P   0  0
   20.2870  -16.8440    0.0000 O   0  0
   21.1120  -15.4150    0.0000 O   0  0
   21.4140  -16.5420    0.0000 O   0  0
   14.9840  -16.1300    0.0000 O   0  0
   15.6980  -14.8920    0.0000 O   0  0
  1  2  1  0
  1 15  2  0
  1 16  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
2-Keto-3-deoxy-6-phosphogluconic acid

> <Source_Id>
HMDB01376

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Keto-3-deoxy-6-phosphogluconic acid

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)CC(=O)C(=O)O

> <MMDid>
12446

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910592D

 51 56  0  0  1  0            999 V2000
   15.7720  -12.3410    0.0000 P   0  0
   18.6300  -12.3410    0.0000 P   0  0
   17.2000  -12.3410    0.0000 P   0  0
   12.8740  -12.2640    0.0000 O   0  0
   21.5270  -12.4180    0.0000 O   0  0
   12.3990  -10.1830    0.0000 O   0  0
   22.0020  -14.4990    0.0000 O   0  0
   14.1550  -10.5560    0.0000 O   0  0
   20.2460  -14.1260    0.0000 O   0  0
   15.0570  -11.9290    0.0000 O   0  0
   19.3440  -12.7540    0.0000 O   0  0
   16.4860  -12.7540    0.0000 O   0  0
   17.9150  -11.9290    0.0000 O   0  0
   15.3590  -13.0560    0.0000 O   0  0
   18.2170  -13.0560    0.0000 O   0  0
   16.1840  -11.6270    0.0000 O   0  0
   19.0420  -11.6270    0.0000 O   0  0
    8.7750  -11.3100    0.0000 O   0  0
   25.6260  -13.3720    0.0000 O   0  0
   16.7880  -11.6270    0.0000 O   0  0
   17.6130  -13.0560    0.0000 O   0  0
   11.5020  -11.7370    0.0000 N   0  0
   22.8990  -12.9450    0.0000 N   0  0
   11.0360  -10.3040    0.0000 N   0  0
   23.3650  -14.3790    0.0000 N   0  0
   10.2820  -12.2800    0.0000 N   0  0
   24.1180  -12.4020    0.0000 N   0  0
    9.6150  -10.1540    0.0000 N   0  0
   24.7860  -14.5280    0.0000 N   0  0
   10.4550   -8.9980    0.0000 N   0  0
   23.9460  -15.6840    0.0000 N   0  0
   12.7350  -10.9370    0.0000 C   0  0  2  0  0  0
   21.6660  -13.7460    0.0000 C   0  0  2  0  0  0
   13.5420  -11.1080    0.0000 C   0  0  1  0  0  0
   20.8590  -13.5740    0.0000 C   0  0  1  0  0  0
   12.3220  -11.6510    0.0000 C   0  0  1  0  0  0
   22.0790  -13.0310    0.0000 C   0  0  1  0  0  0
   13.6280  -11.9290    0.0000 C   0  0  1  0  0  0
   20.7730  -12.7540    0.0000 C   0  0  1  0  0  0
   14.3430  -12.3410    0.0000 C   0  0
   20.0580  -12.3410    0.0000 C   0  0
   10.9500  -11.1240    0.0000 C   0  0
   23.4510  -13.5580    0.0000 C   0  0
   11.0900  -12.4520    0.0000 C   0  0
   23.3120  -12.2310    0.0000 C   0  0
   10.1960  -11.4600    0.0000 C   0  0
   24.2050  -13.2230    0.0000 C   0  0
    9.5290  -10.9750    0.0000 C   0  0
   24.8720  -13.7080    0.0000 C   0  0
   10.3690   -9.8190    0.0000 C   0  0
   24.0320  -14.8640    0.0000 C   0  0
  1 10  1  0
  1 12  1  0
  1 14  1  0
  1 16  2  0
  2 11  1  0
  2 13  1  0
  2 15  1  0
  2 17  2  0
  3 12  1  0
  3 13  1  0
  3 20  1  0
  3 21  2  0
  4 36  1  0
  4 38  1  0
  5 37  1  0
  5 39  1  0
 32  6  1  6
 33  7  1  6
 34  8  1  6
 35  9  1  6
 10 40  1  0
 11 41  1  0
 18 48  2  0
 19 49  2  0
 36 22  1  1
 22 42  1  0
 22 44  1  0
 37 23  1  1
 23 43  1  0
 23 45  1  0
 24 42  1  0
 24 50  1  0
 25 43  1  0
 25 51  1  0
 26 44  2  0
 26 46  1  0
 27 45  2  0
 27 47  1  0
 28 48  1  0
 28 50  2  0
 29 49  1  0
 29 51  2  0
 30 50  1  0
 31 51  1  0
 32 34  1  0
 32 36  1  0
 33 35  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 38 40  1  1
 39 41  1  1
 42 46  2  0
 43 47  2  0
 46 48  1  0
 47 49  1  0
M  END
> <Synonyms>
Diguanosine triphosphate

> <Source_Id>
HMDB01379

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diguanosine triphosphate

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)N=C(N)Nc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12447

> <Molecular_Formula>
C20H27N10O18P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.071771

$$$$

  SciTegic01210910592D

 59 64  0  0  1  0            999 V2000
   15.2590  -14.8620    0.0000 P   0  0
   20.9750  -14.8620    0.0000 P   0  0
   16.6880  -14.8620    0.0000 P   0  0
   19.5460  -14.8620    0.0000 P   0  0
   18.1170  -14.8620    0.0000 P   0  0
   12.3620  -14.7860    0.0000 O   0  0
   23.8720  -14.9400    0.0000 O   0  0
   11.8870  -12.7040    0.0000 O   0  0
   24.3470  -17.0210    0.0000 O   0  0
   13.6420  -13.0780    0.0000 O   0  0
   22.5910  -16.6480    0.0000 O   0  0
   14.5450  -14.4500    0.0000 O   0  0
   21.6890  -15.2750    0.0000 O   0  0
   15.9740  -15.2750    0.0000 O   0  0
   20.2600  -14.4500    0.0000 O   0  0
   14.8460  -15.5770    0.0000 O   0  0
   20.5620  -15.5770    0.0000 O   0  0
   15.6720  -14.1480    0.0000 O   0  0
   21.3870  -14.1480    0.0000 O   0  0
    8.2630  -13.8320    0.0000 O   0  0
   27.9710  -15.8930    0.0000 O   0  0
   17.4020  -14.4500    0.0000 O   0  0
   18.8310  -15.2750    0.0000 O   0  0
   16.2760  -14.1480    0.0000 O   0  0
   19.1330  -14.1480    0.0000 O   0  0
   17.1000  -15.5770    0.0000 O   0  0
   19.9580  -15.5770    0.0000 O   0  0
   17.7040  -15.5770    0.0000 O   0  0
   18.5290  -14.1480    0.0000 O   0  0
   10.9890  -14.2590    0.0000 N   0  0
   25.2440  -15.4660    0.0000 N   0  0
   10.5240  -12.8250    0.0000 N   0  0
   25.7100  -16.9000    0.0000 N   0  0
    9.7700  -14.8020    0.0000 N   0  0
   26.4640  -14.9230    0.0000 N   0  0
    9.1020  -12.6760    0.0000 N   0  0
   27.1310  -17.0490    0.0000 N   0  0
    9.9420  -11.5200    0.0000 N   0  0
   26.2910  -18.2050    0.0000 N   0  0
   12.2220  -13.4580    0.0000 C   0  0  2  0  0  0
   24.0110  -16.2670    0.0000 C   0  0  1  0  0  0
   13.0290  -13.6300    0.0000 C   0  0  1  0  0  0
   23.2040  -16.0960    0.0000 C   0  0  2  0  0  0
   11.8100  -14.1720    0.0000 C   0  0  1  0  0  0
   24.4240  -15.5530    0.0000 C   0  0  2  0  0  0
   13.1160  -14.4500    0.0000 C   0  0  1  0  0  0
   23.1180  -15.2750    0.0000 C   0  0  2  0  0  0
   13.8300  -14.8620    0.0000 C   0  0
   22.4040  -14.8620    0.0000 C   0  0
   10.4370  -13.6460    0.0000 C   0  0
   25.7960  -16.0790    0.0000 C   0  0
   10.5770  -14.9730    0.0000 C   0  0
   25.6570  -14.7520    0.0000 C   0  0
    9.6840  -13.9810    0.0000 C   0  0
   26.5500  -15.7440    0.0000 C   0  0
    9.0160  -13.4960    0.0000 C   0  0
   27.2180  -16.2290    0.0000 C   0  0
    9.8560  -12.3400    0.0000 C   0  0
   26.3780  -17.3850    0.0000 C   0  0
  1 12  1  1
  1 14  1  0
  1 16  1  0
  1 18  2  0
  2 13  1  1
  2 15  1  0
  2 17  1  6
  2 19  2  0
  3 14  1  0
  3 22  1  1
  3 24  1  0
  3 26  2  0
  4 15  1  0
  4 23  1  6
  4 25  1  0
  4 27  2  0
  5 22  1  1
  5 23  1  0
  5 28  1  6
  5 29  2  0
  6 44  1  0
  6 46  1  0
  7 45  1  0
  7 47  1  0
 40  8  1  6
 41  9  1  1
 42 10  1  6
 43 11  1  1
 12 48  1  0
 13 49  1  0
 20 56  2  0
 21 57  2  0
 44 30  1  1
 30 50  1  0
 30 52  1  0
 45 31  1  6
 31 51  1  0
 31 53  1  0
 32 50  1  0
 32 58  1  0
 33 51  1  0
 33 59  1  0
 34 52  2  0
 34 54  1  0
 35 53  2  0
 35 55  1  0
 36 56  1  0
 36 58  2  0
 37 57  1  0
 37 59  2  0
 38 58  1  0
 39 59  1  0
 40 42  1  0
 40 44  1  0
 41 43  1  0
 41 45  1  0
 42 46  1  0
 43 47  1  0
 46 48  1  1
 47 49  1  6
 50 54  2  0
 51 55  2  0
 54 56  1  0
 55 57  1  0
M  END
> <Synonyms>
Diguanosine pentaphosphate

> <Source_Id>
HMDB01380

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diguanosine pentaphosphate

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6C(=O)N=C(N)Nc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12448

> <Molecular_Formula>
C20H29N10O24P5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.004435

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.4360   -3.7120    0.0000 C   0  0
   10.4360   -4.5370    0.0000 C   0  0
    9.7220   -4.9490    0.0000 C   0  0
    9.7220   -5.7740    0.0000 C   0  0
    9.0070   -6.1870    0.0000 C   0  0
    9.0070   -7.0120    0.0000 C   0  0
    9.7220   -7.4240    0.0000 C   0  0
    9.7220   -8.2490    0.0000 C   0  0
   10.4360   -8.6620    0.0000 C   0  0
   11.1510   -8.2490    0.0000 C   0  0
   11.8650   -8.6620    0.0000 C   0  0
   12.5800   -8.2490    0.0000 C   0  0
   13.2940   -8.6620    0.0000 C   0  0
   14.0090   -8.2490    0.0000 C   0  0
   14.7230   -8.6620    0.0000 C   0  0
   15.4380   -8.2490    0.0000 C   0  0
   16.1520   -8.6620    0.0000 C   0  0
   16.8670   -8.2490    0.0000 C   0  0
   16.8670   -7.4240    0.0000 O   0  0
   17.5810   -8.6620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
A-Linolenic acid
LMFA01030153

> <Source_Id>
HMDB01388
LMFA01030153

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
A-Linolenic acid

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)O

> <MMDid>
12449

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    7.3000   -4.6920    0.0000 N   0  0
    6.6320   -4.2070    0.0000 C   0  0  1  0  0  0
    7.0450   -5.4760    0.0000 C   0  0
    5.9650   -4.6920    0.0000 C   0  0
    6.6320   -3.3820    0.0000 C   0  0
    6.2200   -5.4760    0.0000 C   0  0
    7.5300   -6.1440    0.0000 O   0  0
    7.3470   -2.1440    0.0000 N   0  0
    8.0840   -4.4370    0.0000 C   0  0
    7.3470   -2.9690    0.0000 C   0  0
    5.9180   -2.9690    0.0000 C   0  0
    6.6320   -1.7320    0.0000 C   0  0
    5.9180   -2.1440    0.0000 C   0  0
    5.7350   -6.1440    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  1  9  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  6  1  0
  5 10  2  0
  5 11  1  0
  6 14  1  0
  8 10  1  0
  8 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
Hydroxycotinine

> <Source_Id>
HMDB01390

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxycotinine

> <Canonical_Smiles>
CN1[C@@H](CC(O)C1=O)c2cccnc2

> <MMDid>
12450

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

 65 68  0  0  1  0            999 V2000
   -2.4890    3.9250    0.0000 C   0  0  2  0  0  0
   -1.7750    3.5130    0.0000 C   0  0  2  0  0  0
   -1.7750    2.6880    0.0000 C   0  0  1  0  0  0
   -2.4890    2.2750    0.0000 C   0  0  2  0  0  0
   -3.2040    2.6880    0.0000 C   0  0  2  0  0  0
   -3.2040    3.5130    0.0000 O   0  0
   -4.6330    2.6880    0.0000 C   0  0  1  0  0  0
   -4.6330    3.5130    0.0000 C   0  0  1  0  0  0
   -5.3470    3.9250    0.0000 C   0  0  2  0  0  0
   -6.0620    3.5130    0.0000 C   0  0  1  0  0  0
   -6.0620    2.6880    0.0000 O   0  0
   -5.3470    2.2750    0.0000 C   0  0  2  0  0  0
   -7.4910    3.5130    0.0000 C   0  0  1  0  0  0
   -8.2050    3.9250    0.0000 C   0  0  1  0  0  0
   -8.9200    3.5130    0.0000 C   0  0  2  0  0  0
   -8.9200    2.6880    0.0000 C   0  0  2  0  0  0
   -8.2050    2.2750    0.0000 O   0  0
   -7.4910    2.6880    0.0000 C   0  0  2  0  0  0
  -10.3480    1.0380    0.0000 C   0  0  1  0  0  0
   -9.6340    1.4500    0.0000 C   0  0  2  0  0  0
   -8.9200    1.0380    0.0000 C   0  0  1  0  0  0
   -8.9200    0.2130    0.0000 C   0  0  2  0  0  0
   -9.6340   -0.2000    0.0000 C   0  0
  -10.3480    0.2130    0.0000 O   0  0
   -3.9180    2.2750    0.0000 O   0  0
   -2.4890    1.4500    0.0000 N   0  0
   -1.0600    3.9250    0.0000 O   0  0
   -5.3470    4.7500    0.0000 O   0  0
   -6.7760    3.9250    0.0000 O   0  0
   -9.6340    3.9250    0.0000 O   0  0
   -9.6340    2.2750    0.0000 O   0  0
  -11.0630    1.4500    0.0000 C   0  0
   -8.2050   -0.2000    0.0000 O   0  0
   -2.4890    4.7500    0.0000 C   0  0
   -1.0600    2.2750    0.0000 O   0  0
   -3.9180    3.9250    0.0000 O   0  0
   -5.3470    1.4500    0.0000 C   0  0
   -8.2050    4.7500    0.0000 C   0  0
   -6.7760    2.2750    0.0000 O   0  0
   -9.6340   -1.0250    0.0000 O   0  0
   -8.2050    1.4500    0.0000 O   0  0
   -3.2040    5.1630    0.0000 O   0  0
   -3.2040    5.9880    0.0000 S   0  0
   -2.3790    5.9880    0.0000 O   0  0
   -4.0290    5.9880    0.0000 O   0  0
   -3.2040    6.8130    0.0000 O   0  0
   -1.7750    1.0380    0.0000 C   0  0
   -1.0600    1.4500    0.0000 O   0  0
   -1.7750    0.2130    0.0000 C   0  0
   -4.6330    1.0380    0.0000 O   0  0
   -6.0620    1.0380    0.0000 O   0  0
   -8.9200    5.1630    0.0000 S   0  0
   -9.3320    4.4480    0.0000 O   0  0
   -8.5070    5.8770    0.0000 O   0  0
   -9.6340    5.5750    0.0000 O   0  0
  -10.3480    3.5130    0.0000 S   0  0
   -9.9360    2.7980    0.0000 O   0  0
  -10.7610    4.2270    0.0000 O   0  0
  -11.0630    3.1000    0.0000 O   0  0
  -11.0630    2.2750    0.0000 O   0  0
  -11.7780    1.0380    0.0000 O   0  0
   -8.2050   -1.0250    0.0000 S   0  0
   -9.0300   -1.0250    0.0000 O   0  0
   -7.3800   -1.0250    0.0000 O   0  0
   -8.2050   -1.8500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 34  1  6
  2  3  1  0
  2 27  1  1
  3  4  1  0
  3 35  1  6
  4  5  1  0
  4 26  1  1
  5  6  1  0
  5 25  1  1
  7  8  1  0
  7 12  1  0
  7 25  1  6
  8  9  1  0
  8 36  1  1
  9 10  1  0
  9 28  1  6
 10 11  1  0
 10 29  1  1
 11 12  1  0
 12 37  1  1
 13 14  1  0
 13 18  1  0
 13 29  1  6
 14 15  1  0
 14 38  1  1
 15 16  1  0
 15 30  1  6
 16 17  1  0
 16 31  1  6
 17 18  1  0
 18 39  1  1
 19 20  1  0
 19 24  1  0
 19 32  1  1
 20 21  1  0
 20 31  1  1
 21 22  1  0
 21 41  1  6
 22 23  1  0
 22 33  1  1
 23 24  1  0
 23 40  1  0
 26 47  1  0
 30 56  1  0
 32 60  2  0
 32 61  1  0
 33 62  1  0
 34 42  1  0
 37 50  2  0
 37 51  1  0
 38 52  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  2  0
 47 48  2  0
 47 49  1  0
 52 53  2  0
 52 54  1  0
 52 55  2  0
 56 57  2  0
 56 58  1  0
 56 59  2  0
 62 63  1  0
 62 64  2  0
 62 65  2  0
M  END
> <Synonyms>
Heparin

> <Source_Id>
HMDB01394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heparin

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)O[C@H](O[C@H]4[C@H](O)[C@@H](OS(=O)(=O)O)C(O)O[C@H]4C(=O)O)[C@H](OS(=O)(=O)O)[C@H]3CS(=O)(=O)O
)O[C@@H]2C(=O)O

> <MMDid>
12451

> <Molecular_Formula>
C26H41NO34S4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1039.039293

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    3.2820   -0.6470    0.0000 S   0  0
    4.7110   -1.4720    0.0000 O   0  0
    5.4260    0.5910    0.0000 O   0  0
    2.5680   -0.2340    0.0000 O   0  0
    3.2820   -1.4720    0.0000 O   0  5
    6.1400   -0.6470    0.0000 O   0  0
    3.9970   -0.2340    0.0000 C   0  0
    4.7110   -0.6470    0.0000 C   0  0
    5.4260   -0.2340    0.0000 C   0  0
  1  4  2  0
  1  5  1  0
  1  7  1  0
  2  8  2  0
  3  9  1  0
  6  9  2  0
  7  8  1  0
  8  9  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
3-Sulfinylpyruvic acid

> <Source_Id>
HMDB01405

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Sulfinylpyruvic acid

> <Canonical_Smiles>
OC(=O)C(=O)CS(=O)[O-]

> <MMDid>
12452

> <Molecular_Formula>
C3H3O5S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
150.969572

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    6.2130   -5.9790    0.0000 N   0  0
    5.5450   -5.4940    0.0000 C   0  0  1  0  0  0
    5.9580   -6.7640    0.0000 C   0  0
    4.8780   -5.9790    0.0000 C   0  0
    5.5450   -4.6690    0.0000 C   0  0
    5.1330   -6.7640    0.0000 C   0  0
    6.4430   -7.4310    0.0000 O   0  0
    6.2600   -3.4310    0.0000 N   0  3
    6.9970   -5.7240    0.0000 C   0  0
    6.2600   -4.2560    0.0000 C   0  0
    4.8310   -4.2560    0.0000 C   0  0
    5.5450   -3.0190    0.0000 C   0  0
    4.8310   -3.4310    0.0000 C   0  0
    6.9740   -3.0190    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  9  1  0
  2  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  6  1  0
  5 10  2  0
  5 11  1  0
  8 10  1  0
  8 12  2  0
  8 14  1  0
 11 13  2  0
 12 13  1  0
M  CHG  2   8   1  14  -1
M  END
> <Synonyms>
Cotinine N-oxide

> <Source_Id>
HMDB01411

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cotinine N-oxide

> <Canonical_Smiles>
CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2

> <MMDid>
12453

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
    5.8370   -1.2440    0.0000 P   0  0
    7.2660   -1.2440    0.0000 P   0  0
    3.6070   -0.0110    0.0000 O   0  0
    2.7680   -1.9740    0.0000 O   0  0
    1.5670   -0.6400    0.0000 O   0  0
    5.1230   -0.8310    0.0000 O   0  0
    7.9800   -0.8310    0.0000 O   0  0
    6.5520   -1.6560    0.0000 O   0  0
    3.7700    1.4960    0.0000 O   0  0
    6.2500   -0.5290    0.0000 O   0  0
    5.4240   -1.9580    0.0000 O   0  0
    7.6780   -1.9580    0.0000 O   0  0
    6.8540   -0.5290    0.0000 O   0  0
    2.4650    0.9140    0.0000 N   0  0
   10.1240   -1.2440    0.0000 N   0  3
    2.6140    2.3360    0.0000 N   0  0
    1.4580    3.1750    0.0000 N   0  0
    2.9400   -1.1670    0.0000 C   0  0
    2.3880   -0.5540    0.0000 C   0  0
    3.6940   -0.8310    0.0000 C   0  0
    2.8000    0.1610    0.0000 C   0  0
    4.4080   -1.2440    0.0000 C   0  0
    9.4090   -0.8310    0.0000 C   0  0
    1.6440    1.0010    0.0000 C   0  0
    2.9500    1.5820    0.0000 C   0  0
   10.5360   -0.5290    0.0000 C   0  0
   10.8380   -1.6560    0.0000 C   0  0
    9.7110   -1.9580    0.0000 C   0  0
    8.6950   -1.2440    0.0000 C   0  0
    1.3090    1.7540    0.0000 C   0  0
    1.7940    2.4220    0.0000 C   0  0
  1  6  1  0
  1  8  1  0
  1 10  1  0
  1 11  2  0
  2  7  1  0
  2  8  1  0
  2 12  1  0
  2 13  2  0
  3 20  1  0
  3 21  1  0
  4 18  1  0
  5 19  1  0
  6 22  1  0
  7 29  1  0
  9 25  2  0
 14 21  1  0
 14 24  1  0
 14 25  1  0
 15 23  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 25  1  0
 16 31  2  0
 17 31  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 23 29  1  0
 24 30  2  0
 30 31  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
Citicoline
CDP-choline

> <Source_Id>
HMDB01413
CDP-CHOLINE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Citicoline

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
12454

> <Molecular_Formula>
C14H27N4O11P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
489.115709

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    2.2330    0.0000    0.0000 Mn  0  7
    2.2330    0.8250    0.0000 O   0  5
    3.0580    0.0000    0.0000 O   0  3
    2.2330   -0.8250    0.0000 O   0  3
    1.4080    0.0000    0.0000 O   0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  CHG  5   1  -3   2  -1   3   1   4   1   5   1
M  END
> <Synonyms>
Permanganate

> <Source_Id>
HMDB01417

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Permanganate

> <Canonical_Smiles>
[OH2+][MnH6-3]([OH2+])([OH2+])[O-]

> <MMDid>
12455

> <Molecular_Formula>
H12MnO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
131.0110606

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
   10.2740   -9.2420    0.0000 C   0  0
   10.9740   -8.8060    0.0000 C   0  0
   11.7020   -9.1950    0.0000 C   0  0
   11.7290  -10.0200    0.0000 C   0  0
   11.0290  -10.4550    0.0000 C   0  0
   10.3010  -10.0670    0.0000 C   0  0  1  0  0  0
    9.6000  -10.5030    0.0000 O   0  0
   12.4020   -8.7590    0.0000 C   0  0
   12.4570  -10.4080    0.0000 C   0  0
   13.1570   -9.9720    0.0000 C   0  0
   13.8850  -10.3610    0.0000 C   0  0
   14.5850   -9.9250    0.0000 C   0  0
   15.3130  -10.3130    0.0000 C   0  0
   15.3400  -11.1380    0.0000 C   0  0  1  0  0  0
   14.6400  -11.5740    0.0000 C   0  0  2  0  0  0
   13.9120  -11.1850    0.0000 C   0  0
   15.9710  -11.6690    0.0000 C   0  0  2  0  0  0
   15.6610  -12.4340    0.0000 C   0  0
   14.8380  -12.3750    0.0000 C   0  0
   16.7720  -11.4710    0.0000 C   0  0  2  0  0  0
   17.0010  -10.6790    0.0000 C   0  0
   17.3440  -12.0660    0.0000 C   0  0
   18.1450  -11.8680    0.0000 C   0  0
   18.7170  -12.4620    0.0000 C   0  0
   19.5180  -12.2640    0.0000 C   0  0
   20.3190  -12.0660    0.0000 C   0  0
   20.8910  -12.6600    0.0000 O   0  0
   19.3200  -11.4630    0.0000 C   0  0
   19.7160  -13.0650    0.0000 O   0  0
   16.0820  -10.7780    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  1  0
  4  9  2  0
  5  6  1  0
  6  7  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 14 17  1  0
 14 30  1  1
 15 16  1  0
 15 19  1  1
 17 18  1  1
 17 20  1  0
 18 19  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 25 29  1  0
 26 27  1  0
M  END
> <Synonyms>
25,26-dihydroxyvitamin D

> <Source_Id>
HMDB01420

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25,26-dihydroxyvitamin D

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2C\C(=C/C=C\3/C[C@@H](O)CCC3=C)\CC[C@]12C

> <MMDid>
12456

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   21.8470  -11.6390    0.0000 C   0  0
   22.1270  -10.8640    0.0000 C   0  0  1  0  0  0
   21.5960  -10.2330    0.0000 C   0  0
   20.7830  -10.3780    0.0000 C   0  0
   20.5030  -11.1540    0.0000 C   0  0  2  0  0  0
   21.0350  -11.7850    0.0000 C   0  0
   20.2520   -9.7470    0.0000 C   0  0
   19.4390   -9.8920    0.0000 C   0  0
   19.1590  -10.6680    0.0000 C   0  0
   19.6910  -11.2990    0.0000 C   0  0
   18.3470  -10.8140    0.0000 C   0  0  1  0  0  0
   18.0670  -11.5900    0.0000 C   0  0  2  0  0  0
   18.5980  -12.2200    0.0000 C   0  0
   19.4110  -12.0750    0.0000 C   0  0
   17.6960  -10.3070    0.0000 C   0  0
   17.0130  -10.7700    0.0000 C   0  0
   17.2420  -11.5630    0.0000 C   0  0  2  0  0  0
   22.9390  -10.7180    0.0000 O   0  0
   17.7070  -12.3320    0.0000 C   0  0
   16.7360  -12.2140    0.0000 C   0  0  1  0  0  0
   20.2230  -11.9300    0.0000 C   0  0
   17.0470  -12.9780    0.0000 C   0  0
   17.8640  -13.0910    0.0000 C   0  0
   18.1750  -13.8550    0.0000 C   0  0
   15.9180  -12.1010    0.0000 C   0  0
   18.9920  -13.9680    0.0000 C   0  0
   19.3030  -14.7320    0.0000 C   0  0
   19.4980  -13.3170    0.0000 C   0  0
   22.2070   -9.6790    0.0000 C   0  0
   21.4790   -9.4160    0.0000 C   0  0
   18.5450  -10.0130    0.0000 C   0  0
   17.9500   -9.4410    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  3 29  1  0
  3 30  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 11 31  1  6
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 20 25  1  1
 22 23  1  0
 23 24  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 31 32  2  0
M  END
> <Synonyms>
4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol

> <Source_Id>
HMDB01421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)C4CC3

> <MMDid>
12457

> <Molecular_Formula>
C30H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.36543

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   13.2550   -3.8770    0.0000 C   0  0
   12.5400   -4.2900    0.0000 C   0  0
   12.5400   -5.1150    0.0000 C   0  0
   13.2550   -5.5270    0.0000 C   0  0
   13.9690   -5.1150    0.0000 N   0  0
   13.9690   -4.2900    0.0000 C   0  0
   13.2550   -3.0520    0.0000 C   0  0
   12.5400   -2.6400    0.0000 C   0  0
   12.5400   -1.8150    0.0000 C   0  0
   11.8260   -1.4020    0.0000 C   0  0
   11.1110   -1.8150    0.0000 O   0  0
   11.8260   -0.5770    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
4-(3-Pyridyl)-3-butenoic acid

> <Source_Id>
HMDB01424

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-(3-Pyridyl)-3-butenoic acid

> <Canonical_Smiles>
OC(=O)C\C=C\c1cccnc1

> <MMDid>
12458

> <Molecular_Formula>
C9H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.063329

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
   17.1220   -8.3800    0.0000 C   0  0
   17.4030   -7.6040    0.0000 C   0  0
   16.8710   -6.9730    0.0000 C   0  0
   16.0590   -7.1190    0.0000 C   0  0
   15.7780   -7.8950    0.0000 C   0  0
   16.3100   -8.5250    0.0000 C   0  0
   15.5270   -6.4880    0.0000 C   0  0
   14.7150   -6.6330    0.0000 C   0  0
   14.4340   -7.4090    0.0000 C   0  0  2  0  0  0
   14.9660   -8.0400    0.0000 C   0  0  2  0  0  0
   13.6220   -7.5540    0.0000 C   0  0  1  0  0  0
   13.3420   -8.3300    0.0000 C   0  0  2  0  0  0
   13.8740   -8.9610    0.0000 C   0  0
   14.6860   -8.8160    0.0000 C   0  0
   12.9710   -7.0480    0.0000 C   0  0
   12.2880   -7.5110    0.0000 C   0  0
   12.5180   -8.3030    0.0000 C   0  0
   12.0110   -8.9550    0.0000 O   0  0
   18.2150   -7.4590    0.0000 O   0  0
   12.9820   -9.0730    0.0000 C   0  0
   18.7470   -8.0900    0.0000 S   0  0
   18.1160   -8.6210    0.0000 O   0  0
   19.3770   -7.5580    0.0000 O   0  0
   19.2780   -8.7200    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2 19  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <Synonyms>
Estrone sulfate

> <Source_Id>
HMDB01425

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Estrone sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O

> <MMDid>
12459

> <Molecular_Formula>
C18H22O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.118796

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    8.2380   -4.2030    0.0000 N   0  0
    7.5700   -3.7180    0.0000 C   0  0  1  0  0  0
    7.9830   -4.9870    0.0000 C   0  0
    6.9030   -4.2030    0.0000 C   0  0
    7.9750   -2.9990    0.0000 C   0  0
    7.1580   -4.9870    0.0000 C   0  0
    8.4680   -5.6550    0.0000 O   0  0
    9.2050   -2.2720    0.0000 N   0  0
    9.0220   -3.9480    0.0000 C   0  0
    8.8000   -2.9900    0.0000 C   0  0
    7.5550   -2.2890    0.0000 C   0  0
    8.7850   -1.5610    0.0000 C   0  0
    7.9600   -1.5700    0.0000 C   0  0
    7.1650   -2.9990    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  9  1  0
  2  4  1  1
  2  5  1  0
  2 14  1  6
  3  6  1  0
  3  7  2  0
  4  6  1  0
  5 10  2  0
  5 11  1  0
  8 10  1  0
  8 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
5'-Hydroxycotinine

> <Source_Id>
HMDB01427

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5'-Hydroxycotinine

> <Canonical_Smiles>
CN1C(=O)CC[C@@]1(O)c2cccnc2

> <MMDid>
12460

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    0.3330   -0.8190    0.0000 C   0  0
    0.3330    0.0060    0.0000 C   0  0
   -0.4510   -1.0740    0.0000 C   0  0
    1.0480   -1.2320    0.0000 C   0  0
   -0.4510    0.2610    0.0000 N   0  0
    1.0480    0.4180    0.0000 C   0  0
   -0.9360   -0.4070    0.0000 C   0  0  2  0  0  0
    1.7620   -0.8190    0.0000 C   0  0
    1.7620    0.0060    0.0000 C   0  0
   -1.7610   -0.4070    0.0000 C   0  0
    2.4770   -1.2320    0.0000 O   0  0
    2.4770    0.4180    0.0000 O   0  0
   -2.1740    0.3080    0.0000 O   0  0
   -2.1740   -1.1210    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  7  1  0
  6  9  1  0
  7 10  1  1
  8  9  1  0
  8 11  2  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  END
> <Synonyms>
L-Dopachrome

> <Source_Id>
HMDB01430

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Dopachrome

> <Canonical_Smiles>
OC(=O)[C@H]1NC2=CC(=O)C(=O)CC2=C1

> <MMDid>
12461

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.037509

$$$$

  SciTegic01210910592D

 65 70  0  0  1  0            999 V2000
   31.1110   -5.8790    0.0000 P   0  0
   31.5230   -6.5930    0.0000 O   0  0
   30.3960   -6.2910    0.0000 O   0  0
   30.6980   -5.1640    0.0000 O   0  0
   31.8250   -5.4660    0.0000 O   0  0
   30.0940   -5.1640    0.0000 O   0  0
   28.9670   -5.4660    0.0000 O   0  0
   29.2690   -6.5930    0.0000 O   0  0
   29.6820   -5.8790    0.0000 P   0  0
   28.6660   -6.5930    0.0000 O   0  0
   27.5380   -6.2910    0.0000 O   0  0
   27.8400   -5.1640    0.0000 O   0  0
   28.2530   -5.8790    0.0000 P   0  0
   26.8240   -5.8790    0.0000 P   0  0
   27.2360   -5.1640    0.0000 O   0  0
   26.1100   -5.4660    0.0000 O   0  0
   26.4120   -6.5930    0.0000 O   0  0
   25.8080   -6.5930    0.0000 O   0  0
   24.6810   -6.2910    0.0000 O   0  0
   24.9830   -5.1640    0.0000 O   0  0
   25.3950   -5.8790    0.0000 P   0  0
   24.3790   -5.1640    0.0000 O   0  0
   23.2520   -5.4660    0.0000 O   0  0
   23.5540   -6.5930    0.0000 O   0  0
   23.9660   -5.8790    0.0000 P   0  0
   19.6960   -5.2750    0.0000 N   0  0
   20.5170   -5.1890    0.0000 C   0  0  1  0  0  0
   20.9300   -4.4740    0.0000 C   0  0  1  0  0  0
   21.0690   -5.8020    0.0000 O   0  0
   21.7360   -4.6460    0.0000 C   0  0  1  0  0  0
   21.8230   -5.4660    0.0000 C   0  0  1  0  0  0
   22.5370   -5.8790    0.0000 C   0  0
   22.3500   -4.0940    0.0000 O   0  0
   18.3910   -4.9980    0.0000 C   0  0
   19.1440   -4.6620    0.0000 C   0  0
   17.7230   -4.5130    0.0000 C   0  0
   19.2310   -3.8420    0.0000 N   0  0
   17.8100   -3.6920    0.0000 N   0  0
   18.5630   -3.3560    0.0000 C   0  0
   19.2840   -5.9900    0.0000 C   0  0
   18.4770   -5.8180    0.0000 N   0  0
   16.9700   -4.8480    0.0000 N   0  0
   20.5940   -3.7210    0.0000 O   0  0
   32.5400   -5.8790    0.0000 P   0  0
   32.9520   -5.1640    0.0000 O   0  0
   32.1270   -6.5930    0.0000 O   0  0
   33.2540   -6.2910    0.0000 O   0  0
   36.8090   -6.4830    0.0000 N   0  0
   35.9890   -6.5690    0.0000 C   0  0  1  0  0  0
   35.5760   -7.2830    0.0000 C   0  0  1  0  0  0
   35.4370   -5.9560    0.0000 O   0  0
   34.7690   -7.1120    0.0000 C   0  0  1  0  0  0
   34.6830   -6.2910    0.0000 C   0  0  1  0  0  0
   33.9690   -5.8790    0.0000 C   0  0
   34.1560   -7.6640    0.0000 O   0  0
   38.1150   -6.7600    0.0000 C   0  0
   37.3610   -7.0960    0.0000 C   0  0
   38.7820   -7.2450    0.0000 C   0  0
   37.2750   -7.9160    0.0000 N   0  0
   38.6960   -8.0660    0.0000 N   0  0
   37.9430   -8.4010    0.0000 C   0  0
   37.2220   -5.7680    0.0000 C   0  0
   38.0290   -5.9400    0.0000 N   0  0
   39.5360   -6.9100    0.0000 N   0  0
   35.9120   -8.0370    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  3  9  1  0
  5 44  1  0
  6  9  1  0
  7  9  1  0
  7 13  1  0
  8  9  2  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
 12 13  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
 19 25  1  0
 20 21  2  0
 22 25  1  0
 23 25  1  0
 23 32  1  0
 24 25  2  0
 27 26  1  1
 26 35  1  0
 26 40  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 43  1  6
 29 31  1  0
 30 31  1  0
 30 33  1  6
 31 32  1  1
 34 35  2  0
 34 36  1  0
 34 41  1  0
 35 37  1  0
 36 38  2  0
 36 42  1  0
 37 39  2  0
 38 39  1  0
 40 41  2  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 54  1  0
 49 48  1  1
 48 57  1  0
 48 62  1  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 50 65  1  6
 51 53  1  0
 52 53  1  0
 52 55  1  6
 53 54  1  1
 56 57  2  0
 56 58  1  0
 56 63  1  0
 57 59  1  0
 58 60  2  0
 58 64  1  0
 59 61  2  0
 60 61  1  0
 62 63  2  0
M  END
> <Synonyms>
Diadenosine heptaphosphate

> <Source_Id>
HMDB01433

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diadenosine heptaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
12462

> <Molecular_Formula>
C20H31N10O28P7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
7

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1075.947269

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    5.0930   -0.5250    0.0000 O   0  0
    3.6640   -1.3500    0.0000 O   0  0
    2.2350    1.1250    0.0000 O   0  0
    1.5200    2.3630    0.0000 O   0  0
    2.9490    3.1880    0.0000 N   0  0
    3.6640    1.9500    0.0000 C   0  0
    2.9490    2.3630    0.0000 C   0  0
    3.6640    1.1250    0.0000 C   0  0
    4.3780    0.7130    0.0000 C   0  0
    2.9490    0.7130    0.0000 C   0  0
    4.3780   -0.1120    0.0000 C   0  0
    2.9490   -0.1120    0.0000 C   0  0
    3.6640   -0.5250    0.0000 C   0  0
    2.2350    1.9500    0.0000 C   0  0
    5.0930   -1.3500    0.0000 C   0  0
  1 11  1  0
  1 15  1  0
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  7 14  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
3-Methoxytyrosine

> <Source_Id>
HMDB01434

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methoxytyrosine

> <Canonical_Smiles>
COc1cc(CC(N)C(=O)O)ccc1O

> <MMDid>
12463

> <Molecular_Formula>
C10H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.084459

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
   13.7000  -15.6690    0.0000 O   0  0
   15.1570  -12.5350    0.0000 O   0  0
   12.2990  -12.5350    0.0000 C   0  0  2  0  0  0
   11.5140  -12.7900    0.0000 C   0  0
   12.2990  -11.7100    0.0000 C   0  0  1  0  0  0
   11.0290  -12.1220    0.0000 C   0  0
   11.5140  -11.4550    0.0000 C   0  0
   13.0130  -12.9470    0.0000 C   0  0
   11.2590  -13.5740    0.0000 C   0  0  2  0  0  0
   13.0130  -11.2970    0.0000 C   0  0
   12.2130  -13.3550    0.0000 C   0  0
   13.7280  -12.5350    0.0000 C   0  0
   13.7280  -11.7100    0.0000 C   0  0
   10.4520  -13.7460    0.0000 C   0  0
   11.8110  -14.1880    0.0000 C   0  0
   13.0130  -10.4720    0.0000 C   0  0
   12.6180  -14.0160    0.0000 C   0  0
   13.7280  -10.0600    0.0000 C   0  0
   13.1700  -14.6290    0.0000 C   0  0  1  0  0  0
   14.4420  -10.4720    0.0000 C   0  0
   12.9150  -15.4140    0.0000 C   0  0
   14.4420  -11.2970    0.0000 C   0  0
   13.9770  -14.4580    0.0000 C   0  0
   15.1570  -10.0600    0.0000 C   0  0
   15.1570  -11.7100    0.0000 C   0  0  2  0  0  0
   15.8710  -10.4720    0.0000 C   0  0
   12.1310  -15.1590    0.0000 C   0  0
   12.6600  -16.1980    0.0000 C   0  0
   15.8710  -11.2970    0.0000 C   0  0
   15.1570   -9.2350    0.0000 C   0  0
  1 21  1  0
 25  2  1  6
  3  4  1  0
  3  5  1  0
  3  8  1  6
  3 11  1  1
  4  6  1  0
  4  9  1  0
  5  7  1  1
  5 10  1  0
  6  7  1  0
  8 12  1  0
  9 14  1  1
  9 15  1  0
 10 13  1  0
 10 16  2  0
 12 13  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  1  0
 19 23  1  6
 20 22  1  0
 20 24  1  0
 21 27  1  0
 21 28  1  0
 22 25  1  0
 24 26  1  0
 24 30  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Synonyms>
25-Hydroxyvitamin D2

> <Source_Id>
HMDB01438

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25-Hydroxyvitamin D2

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)C1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
12464

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   10.9330  -10.6620    0.0000 C   0  0
   10.1260  -10.8330    0.0000 C   0  0
    9.7130  -10.1190    0.0000 C   0  0  2  0  0  0
   10.2650   -9.5060    0.0000 C   0  0  1  0  0  0
   11.0190   -9.8410    0.0000 C   0  0  1  0  0  0
   11.5460  -11.2140    0.0000 O   0  0
    8.8930  -10.0320    0.0000 O   0  0
   11.7330   -9.4280    0.0000 C   0  0
   10.0940   -8.6980    0.0000 C   0  0
    9.3090   -8.4440    0.0000 C   0  0
    9.1380   -7.6370    0.0000 C   0  0
    8.3530   -7.3820    0.0000 O   0  0
    9.7510   -7.0850    0.0000 C   0  0
    9.5790   -6.2780    0.0000 C   0  0
   10.1920   -5.7260    0.0000 C   0  0
   10.0210   -4.9190    0.0000 C   0  0
   10.6340   -4.3660    0.0000 C   0  0
   12.4480   -9.8410    0.0000 C   0  0
   13.1620   -9.4280    0.0000 C   0  0
   13.8770   -9.8410    0.0000 C   0  0
   14.5910   -9.4280    0.0000 C   0  0
   15.3060   -9.8410    0.0000 C   0  0
   16.0200   -9.4280    0.0000 C   0  0
   16.0200   -8.6040    0.0000 O   0  0
   16.7350   -9.8410    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  2  0
  2  3  1  0
  3  4  1  0
  3  7  1  1
  4  5  1  0
  4  9  1  6
  5  8  1  1
  8 18  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
Prostaglandin E1

> <Source_Id>
HMDB01442

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin E1

> <Canonical_Smiles>
CCCCCC(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
12465

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.4120    0.7140    0.0000 O   0  5
    0.0000    0.0000    0.0000 P   0  0
    0.4120   -0.7140    0.0000 O   0  5
   -0.8250    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  CHG  3   1  -1   3  -1   4  -1
M  END
> <Synonyms>
Phosphite

> <Source_Id>
HMDB01443

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphite

> <Canonical_Smiles>
[O-]P([O-])[O-]

> <MMDid>
12466

> <Molecular_Formula>
O3P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
78.95686

$$$$

  SciTegic01210910592D

 69 74  0  0  1  0            999 V2000
   21.4180  -12.2160    0.0000 C   0  0  1  0  0  0
   21.0050  -11.5020    0.0000 C   0  0  1  0  0  0
   21.5570  -10.8890    0.0000 C   0  0  1  0  0  0
   22.3110  -11.2240    0.0000 C   0  0  2  0  0  0
   22.2250  -12.0450    0.0000 O   0  0
   20.1850  -11.4160    0.0000 O   0  0
   21.3860  -10.0820    0.0000 O   0  0
   21.0820  -12.9700    0.0000 N   0  0
   20.2750  -13.1420    0.0000 C   0  0
   20.1890  -13.9620    0.0000 N   0  0
   20.9420  -14.2980    0.0000 C   0  0
   21.4950  -13.6840    0.0000 C   0  0
   21.1980  -15.0820    0.0000 C   0  0
   22.0040  -15.2540    0.0000 N   0  0
   22.5560  -14.6410    0.0000 C   0  0
   22.3020  -13.8560    0.0000 N   0  0
   20.6460  -15.6950    0.0000 N   0  0
   23.0250  -10.8120    0.0000 C   0  0
   23.7400  -11.2240    0.0000 O   0  0
   24.4540  -10.8120    0.0000 P   0  0
   25.1690  -10.3990    0.0000 O   0  0
   24.0420  -10.0970    0.0000 O   0  0
   24.8670  -11.5260    0.0000 O   0  0
   25.8830  -10.8120    0.0000 P   0  0
   25.4710  -11.5260    0.0000 O   0  0
   26.5980  -11.2240    0.0000 O   0  0
   26.2960  -10.0970    0.0000 O   0  0
   27.3120  -10.8120    0.0000 P   0  0
   28.0270  -10.3990    0.0000 O   0  0
   28.7410  -10.8120    0.0000 P   0  0
   29.4560  -11.2240    0.0000 O   0  0
   30.1700  -10.8120    0.0000 P   0  0
   30.8840  -10.3990    0.0000 O   0  0
   31.5990  -10.8120    0.0000 P   0  0
   26.9000  -10.0970    0.0000 O   0  0
   27.7250  -11.5260    0.0000 O   0  0
   28.3290  -11.5260    0.0000 O   0  0
   29.1540  -10.0970    0.0000 O   0  0
   29.7580  -10.0970    0.0000 O   0  0
   31.1860  -11.5260    0.0000 O   0  0
   30.5820  -11.5260    0.0000 O   0  0
   32.3130  -11.2240    0.0000 O   0  0
   32.0110  -10.0970    0.0000 O   0  0
   33.0280  -10.8120    0.0000 P   0  0
   32.6150  -10.0970    0.0000 O   0  0
   33.7420  -10.3990    0.0000 O   0  0
   34.4570  -10.8120    0.0000 P   0  0
   34.0440  -11.5260    0.0000 O   0  0
   35.1710  -11.2240    0.0000 O   0  0
   33.4400  -11.5260    0.0000 O   0  0
   34.8690  -10.0970    0.0000 O   0  0
   35.8860  -10.8120    0.0000 C   0  0
   36.6000  -11.2240    0.0000 C   0  0
   37.3540  -10.8890    0.0000 C   0  0  2  0  0  0
   37.9060  -11.5020    0.0000 C   0  0  2  0  0  0
   37.4940  -12.2160    0.0000 C   0  0  1  0  0  0
   36.6860  -12.0450    0.0000 O   0  0
   37.5260  -10.0820    0.0000 O   0  0
   38.7260  -11.4160    0.0000 O   0  0
   37.8290  -12.9700    0.0000 N   0  0
   37.4160  -13.6840    0.0000 C   0  0
   37.9690  -14.2980    0.0000 C   0  0
   38.7220  -13.9620    0.0000 N   0  0
   38.6360  -13.1420    0.0000 C   0  0
   36.6100  -13.8560    0.0000 N   0  0
   36.3550  -14.6410    0.0000 C   0  0
   36.9070  -15.2540    0.0000 N   0  0
   37.7140  -15.0820    0.0000 C   0  0
   38.2660  -15.6950    0.0000 N   0  0
  1  2  1  0
  1  5  1  0
  1  8  1  1
  2  3  1  0
  2  6  1  6
  3  4  1  0
  3  7  1  6
  4  5  1  0
  4 18  1  1
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 16  2  0
 13 14  1  0
 13 17  1  0
 14 15  2  0
 15 16  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 26 28  1  0
 28 29  1  0
 28 35  1  0
 28 36  2  0
 29 30  1  0
 30 31  1  0
 30 37  1  0
 30 38  2  0
 31 32  1  0
 32 33  1  0
 32 39  1  0
 32 41  2  0
 33 34  1  0
 34 40  1  0
 34 42  1  0
 34 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 44 50  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 51  2  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 53 57  1  0
 54 55  1  0
 54 58  1  1
 55 56  1  0
 55 59  1  1
 56 57  1  0
 56 60  1  6
 60 61  1  0
 60 64  1  0
 61 62  1  0
 61 65  2  0
 62 63  1  0
 62 68  2  0
 63 64  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Synonyms>
Adenosine octaphosphate

> <Source_Id>
HMDB01444

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adenosine octaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
12467

> <Molecular_Formula>
C20H32N10O31P8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
8

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1155.913601

$$$$

  SciTegic01210910592D

 54 59  0  0  1  0            999 V2000
   13.8990  -12.2330    0.0000 P   0  0
   18.1860  -12.2330    0.0000 P   0  0
   15.3280  -12.2330    0.0000 P   0  0
   16.7570  -12.2330    0.0000 P   0  0
   11.6700  -13.4660    0.0000 O   0  0
   21.0830  -12.3100    0.0000 O   0  0
    9.6300  -12.8370    0.0000 O   0  0
   10.8300  -11.5030    0.0000 O   0  0
   21.5580  -14.3920    0.0000 O   0  0
   19.8020  -14.0180    0.0000 O   0  0
   13.1850  -12.6460    0.0000 O   0  0
   18.9000  -12.6460    0.0000 O   0  0
   14.6140  -11.8210    0.0000 O   0  0
   17.4720  -11.8210    0.0000 O   0  0
   13.4870  -11.5190    0.0000 O   0  0
   17.7740  -12.9480    0.0000 O   0  0
   14.3120  -12.9480    0.0000 O   0  0
   18.5980  -11.5190    0.0000 O   0  0
    8.7940  -16.5400    0.0000 O   0  0
   16.0420  -12.6460    0.0000 O   0  0
   14.9160  -12.9480    0.0000 O   0  0
   16.3440  -11.5190    0.0000 O   0  0
   15.7410  -11.5190    0.0000 O   0  0
   17.1700  -12.9480    0.0000 O   0  0
   10.5270  -14.3920    0.0000 N   0  0
   22.4560  -12.8370    0.0000 N   0  0
    9.0520  -14.0780    0.0000 N   0  0
   10.3870  -15.7190    0.0000 N   0  0
   23.6750  -12.2940    0.0000 N   0  0
   22.9210  -14.2710    0.0000 N   0  0
    8.2130  -15.2340    0.0000 N   0  0
   24.3420  -14.4200    0.0000 N   0  0
   25.1820  -13.2640    0.0000 N   0  0
    7.6310  -13.9290    0.0000 N   0  0
   10.4500  -12.9240    0.0000 C   0  0  2  0  0  0
   11.0020  -12.3100    0.0000 C   0  0  1  0  0  0
   10.8620  -13.6380    0.0000 C   0  0  1  0  0  0
   11.7560  -12.6460    0.0000 C   0  0  1  0  0  0
   21.2230  -13.6380    0.0000 C   0  0  2  0  0  0
   20.4160  -13.4660    0.0000 C   0  0  1  0  0  0
   21.6350  -12.9240    0.0000 C   0  0  1  0  0  0
   20.3290  -12.6460    0.0000 C   0  0  1  0  0  0
   12.4700  -12.2330    0.0000 C   0  0
   19.6150  -12.2330    0.0000 C   0  0
    9.7200  -14.5630    0.0000 C   0  0
   23.0080  -13.4500    0.0000 C   0  0
   10.9400  -15.1060    0.0000 C   0  0
   22.8680  -12.1230    0.0000 C   0  0
    9.6340  -15.3840    0.0000 C   0  0
   23.7610  -13.1150    0.0000 C   0  0
    8.8800  -15.7190    0.0000 C   0  0
   24.4290  -13.6000    0.0000 C   0  0
    8.2990  -14.4140    0.0000 C   0  0
   23.5890  -14.7560    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  1 15  1  0
  1 17  2  0
  2 12  1  0
  2 14  1  0
  2 16  1  0
  2 18  2  0
  3 13  1  0
  3 20  1  0
  3 21  1  0
  3 23  2  0
  4 14  1  0
  4 20  1  0
  4 22  1  0
  4 24  2  0
  5 37  1  0
  5 38  1  0
  6 41  1  0
  6 42  1  0
 35  7  1  6
 36  8  1  6
 39  9  1  6
 40 10  1  6
 11 43  1  0
 12 44  1  0
 19 51  2  0
 37 25  1  1
 25 45  1  0
 25 47  1  0
 41 26  1  1
 26 46  1  0
 26 48  1  0
 27 45  1  0
 27 53  1  0
 28 47  2  0
 28 49  1  0
 29 48  2  0
 29 50  1  0
 30 46  2  0
 30 54  1  0
 31 51  1  0
 31 53  2  0
 32 52  1  0
 32 54  2  0
 33 52  1  0
 34 53  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 38 43  1  1
 39 40  1  0
 39 41  1  0
 40 42  1  0
 42 44  1  1
 45 49  2  0
 46 50  1  0
 49 51  1  0
 50 52  2  0
M  END
> <Synonyms>
Guanosine tetraphosphate adenosine

> <Source_Id>
HMDB01454

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guanosine tetraphosphate adenosine

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12468

> <Molecular_Formula>
C20H28N10O20P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.043188

$$$$

  SciTegic01210910592D

 50 55  0  0  1  0            999 V2000
   20.5920   -7.3800    0.0000 N   0  0
   21.4120   -7.2940    0.0000 C   0  0  1  0  0  0
   21.8250   -6.5800    0.0000 C   0  0
   21.9640   -7.9070    0.0000 O   0  0
   22.6320   -6.7510    0.0000 C   0  0
   22.7180   -7.5720    0.0000 C   0  0  1  0  0  0
   23.4320   -7.9840    0.0000 C   0  0
   24.1470   -7.5720    0.0000 O   0  0
   23.2450   -6.1990    0.0000 O   0  0
   25.5760   -8.3970    0.0000 O   0  0
   25.2740   -7.2700    0.0000 O   0  0
   24.4490   -8.6980    0.0000 O   0  0
   24.8610   -7.9840    0.0000 P   0  0
   19.2860   -7.1030    0.0000 C   0  0
   20.0400   -6.7670    0.0000 C   0  0
   18.6190   -6.6180    0.0000 C   0  0
   20.1260   -5.9470    0.0000 N   0  0
   18.7050   -5.7970    0.0000 N   0  0
   19.4590   -5.4620    0.0000 C   0  0
   20.1790   -8.0950    0.0000 C   0  0
   19.3720   -7.9230    0.0000 N   0  0
   19.5450   -4.6410    0.0000 N   0  0
   17.8650   -6.9530    0.0000 O   0  0
   21.4890   -5.8260    0.0000 O   0  0
   26.2900   -7.9840    0.0000 P   0  0
   27.0050   -7.5720    0.0000 O   0  0
   25.8780   -7.2700    0.0000 O   0  0
   26.7030   -8.6980    0.0000 O   0  0
   27.7190   -7.9840    0.0000 P   0  0
   27.3070   -8.6980    0.0000 O   0  0
   28.1320   -7.2700    0.0000 O   0  0
   31.9890   -8.5880    0.0000 N   0  0
   31.1680   -8.6740    0.0000 C   0  0  1  0  0  0
   30.7560   -9.3890    0.0000 C   0  0
   30.6160   -8.0610    0.0000 O   0  0
   29.9490   -9.2170    0.0000 C   0  0
   29.8630   -8.3970    0.0000 C   0  0  1  0  0  0
   29.1480   -7.9840    0.0000 C   0  0
   28.4340   -8.3970    0.0000 O   0  0
   29.3360   -9.7690    0.0000 O   0  0
   33.2950   -8.8650    0.0000 C   0  0
   32.5410   -9.2010    0.0000 C   0  0
   33.9620   -9.3500    0.0000 C   0  0
   32.4550  -10.0210    0.0000 N   0  0
   33.8760  -10.1710    0.0000 N   0  0
   33.1220  -10.5060    0.0000 C   0  0
   32.4010   -7.8730    0.0000 C   0  0
   33.2080   -8.0450    0.0000 N   0  0
   34.7160   -9.0150    0.0000 N   0  0
   31.0920  -10.1420    0.0000 O   0  0
  2  1  1  1
  1 15  1  0
  1 20  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 24  1  0
  4  6  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  1
  7  8  1  0
  8 13  1  0
 10 13  1  0
 10 25  1  0
 11 13  1  0
 12 13  2  0
 14 15  2  0
 14 16  1  0
 14 21  1  0
 15 17  1  0
 16 18  1  0
 16 23  2  0
 17 19  2  0
 18 19  1  0
 19 22  1  0
 20 21  2  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 29 39  1  0
 33 32  1  1
 32 42  1  0
 32 47  1  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 34 50  1  0
 35 37  1  0
 36 37  1  0
 36 40  1  0
 37 38  1  1
 38 39  1  0
 41 42  2  0
 41 43  1  0
 41 48  1  0
 42 44  1  0
 43 45  2  0
 43 49  1  0
 44 46  2  0
 45 46  1  0
 47 48  2  0
M  END
> <Synonyms>
Guanosine triphosphate adenosine

> <Source_Id>
HMDB01459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guanosine triphosphate adenosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H](C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O)C(=O)N1

> <MMDid>
12469

> <Molecular_Formula>
C20H27N10O17P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.076856

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.5000    1.7740    0.0000 C   0  0
    0.5000    0.9490    0.0000 N   0  3
    1.2150    0.5360    0.0000 C   0  0
    1.2150   -0.2890    0.0000 C   0  0
    0.5000   -0.7010    0.0000 C   0  0
   -0.2140   -0.2890    0.0000 C   0  0
   -0.2140    0.5360    0.0000 C   0  0
   -0.9290   -0.7010    0.0000 C   0  0
   -1.6430   -0.2890    0.0000 O   0  0
   -0.9290   -1.5260    0.0000 N   0  0
    3.3360    0.0000    0.0000 I   0  5
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <Synonyms>
1-Methylnicotinamide iodide

> <Source_Id>
HMDB01464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Methylnicotinamide iodide

> <Canonical_Smiles>
[I-].C[n+]1cccc(c1)C(=O)N

> <MMDid>
12470

> <Molecular_Formula>
C7H9IN2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.975956

$$$$

  SciTegic01210910592D

 58 63  0  0  1  0            999 V2000
   15.3570  -14.3770    0.0000 P   0  0
   21.0730  -14.3770    0.0000 P   0  0
   16.7860  -14.3770    0.0000 P   0  0
   19.6440  -14.3770    0.0000 P   0  0
   18.2150  -14.3770    0.0000 P   0  0
   12.4600  -14.3000    0.0000 O   0  0
   23.9700  -14.4540    0.0000 O   0  0
   11.9850  -12.2190    0.0000 O   0  0
   13.7410  -12.5920    0.0000 O   0  0
   24.4450  -16.5350    0.0000 O   0  0
   22.6900  -16.1620    0.0000 O   0  0
   14.6430  -13.9640    0.0000 O   0  0
   21.7880  -14.7900    0.0000 O   0  0
   16.0720  -14.7900    0.0000 O   0  0
   20.3590  -13.9640    0.0000 O   0  0
   14.9450  -15.0910    0.0000 O   0  0
   20.6610  -15.0910    0.0000 O   0  0
   15.7700  -13.6620    0.0000 O   0  0
    8.3610  -13.3460    0.0000 O   0  0
   21.4860  -13.6620    0.0000 O   0  0
   17.5010  -13.9640    0.0000 O   0  0
   18.9300  -14.7900    0.0000 O   0  0
   16.3740  -13.6620    0.0000 O   0  0
   19.2320  -13.6620    0.0000 O   0  0
   17.1990  -15.0910    0.0000 O   0  0
   20.0570  -15.0910    0.0000 O   0  0
   17.8030  -15.0910    0.0000 O   0  0
   18.6280  -13.6620    0.0000 O   0  0
   11.0880  -13.7730    0.0000 N   0  0
   25.3430  -14.9810    0.0000 N   0  0
   10.6220  -12.3400    0.0000 N   0  0
    9.8680  -14.3160    0.0000 N   0  0
   26.5620  -14.4380    0.0000 N   0  0
   25.8090  -16.4140    0.0000 N   0  0
    9.2010  -12.1900    0.0000 N   0  0
   27.2300  -16.5640    0.0000 N   0  0
   28.0700  -15.4080    0.0000 N   0  0
   10.0410  -11.0340    0.0000 N   0  0
   12.3210  -12.9720    0.0000 C   0  0  2  0  0  0
   13.1280  -13.1440    0.0000 C   0  0  1  0  0  0
   11.9080  -13.6870    0.0000 C   0  0  1  0  0  0
   13.2140  -13.9640    0.0000 C   0  0  1  0  0  0
   24.1100  -15.7820    0.0000 C   0  0  2  0  0  0
   23.3030  -15.6100    0.0000 C   0  0  1  0  0  0
   24.5220  -15.0670    0.0000 C   0  0  1  0  0  0
   23.2170  -14.7900    0.0000 C   0  0  1  0  0  0
   13.9280  -14.3770    0.0000 C   0  0
   22.5020  -14.3770    0.0000 C   0  0
   10.5360  -13.1600    0.0000 C   0  0
   25.8950  -15.5940    0.0000 C   0  0
   10.6750  -14.4880    0.0000 C   0  0
   25.7550  -14.2660    0.0000 C   0  0
    9.7820  -13.4960    0.0000 C   0  0
   26.6480  -15.2580    0.0000 C   0  0
    9.1150  -13.0110    0.0000 C   0  0
   27.3160  -15.7430    0.0000 C   0  0
    9.9550  -11.8550    0.0000 C   0  0
   26.4760  -16.8990    0.0000 C   0  0
  1 12  1  6
  1 14  1  0
  1 16  1  1
  1 18  2  0
  2 13  1  6
  2 15  1  0
  2 17  1  0
  2 20  2  0
  3 14  1  0
  3 21  1  1
  3 23  1  0
  3 25  2  0
  4 15  1  6
  4 22  1  0
  4 24  1  0
  4 26  2  0
  5 21  1  0
  5 22  1  6
  5 27  1  0
  5 28  2  0
  6 41  1  0
  6 42  1  0
  7 45  1  0
  7 46  1  0
 39  8  1  6
 40  9  1  6
 43 10  1  6
 44 11  1  6
 12 47  1  0
 13 48  1  0
 19 55  2  0
 41 29  1  1
 29 49  1  0
 29 51  1  0
 45 30  1  1
 30 50  1  0
 30 52  1  0
 31 49  1  0
 31 57  1  0
 32 51  2  0
 32 53  1  0
 33 52  2  0
 33 54  1  0
 34 50  2  0
 34 58  1  0
 35 55  1  0
 35 57  2  0
 36 56  1  0
 36 58  2  0
 37 56  1  0
 38 57  1  0
 39 40  1  0
 39 41  1  0
 40 42  1  0
 42 47  1  1
 43 44  1  0
 43 45  1  0
 44 46  1  0
 46 48  1  1
 49 53  2  0
 50 54  1  0
 53 55  1  0
 54 56  2  0
M  END
> <Synonyms>
Guanosine pentaphosphate adenosine

> <Source_Id>
HMDB01472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guanosine pentaphosphate adenosine

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12471

> <Molecular_Formula>
C20H29N10O23P5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.00952

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   12.1830   -7.9300    0.0000 O   0  0
   14.3260   -8.3420    0.0000 O   0  0
   14.3260  -10.8170    0.0000 O   0  0
   12.8980  -11.6420    0.0000 O   0  0
   12.8980   -8.3420    0.0000 C   0  0
   12.8980   -9.1670    0.0000 C   0  0
   13.6120   -7.9300    0.0000 C   0  0
   13.6120   -9.5800    0.0000 C   0  0
   12.1830   -9.5800    0.0000 C   0  0
   13.6120  -10.4040    0.0000 C   0  0
   12.1830  -10.4040    0.0000 C   0  0
   12.8980  -10.8170    0.0000 C   0  0
   12.1830  -12.0540    0.0000 S   0  0
   11.7700  -11.3400    0.0000 O   0  0
   12.5960  -12.7690    0.0000 O   0  0
   11.4680  -12.4670    0.0000 O   0  0
  1  5  1  0
  2  7  1  0
  3 10  1  0
  4 12  1  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  6  8  2  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  END
> <Synonyms>
3,4-Dihydroxyphenylglycol O-sulfate

> <Source_Id>
HMDB01474

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3,4-Dihydroxyphenylglycol O-sulfate

> <Canonical_Smiles>
OCC(O)c1ccc(OS(=O)(=O)O)c(O)c1

> <MMDid>
12472

> <Molecular_Formula>
C8H10O7S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.014726

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Zr  0  0
M  END
> <Synonyms>
Zirconium

> <Source_Id>
HMDB01475

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Zirconium

> <Canonical_Smiles>
[Zr]

> <MMDid>
12473

> <Molecular_Formula>
Zr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
1

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.9047037

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   10.8970    2.8260    0.0000 P   0  0
   12.3260    2.8260    0.0000 P   0  0
    8.0000    2.7490    0.0000 O   0  0
   14.5560    1.5930    0.0000 O   0  0
    9.2800    1.0410    0.0000 O   0  0
    7.5250    0.6680    0.0000 O   0  0
   15.3940    3.5560    0.0000 O   0  0
   16.5960    2.2220    0.0000 O   0  0
   10.1820    2.4130    0.0000 O   0  0
   13.0400    2.4130    0.0000 O   0  0
   11.6110    3.2380    0.0000 O   0  0
   10.4840    3.5400    0.0000 O   0  0
   11.9130    2.1110    0.0000 O   0  0
   11.3090    2.1110    0.0000 O   0  0
   12.7380    3.5400    0.0000 O   0  0
   18.0100   -1.0120    0.0000 O   0  0
    6.6270    2.2220    0.0000 N   0  0
   15.6980    0.6680    0.0000 N   0  0
    5.3220    1.9440    0.0000 N   0  0
    6.4700    3.7210    0.0000 N   0  0
    5.1110    4.1630    0.0000 N   0  0
    4.0490    3.2060    0.0000 N   0  0
   18.1600    0.4090    0.0000 N   0  0
    8.6670    1.5930    0.0000 C   0  0
    7.8600    1.4210    0.0000 C   0  0
    8.7540    2.4130    0.0000 C   0  0
    7.4480    2.1360    0.0000 C   0  0
   15.2230    2.7490    0.0000 C   0  0
   15.7750    2.1360    0.0000 C   0  0
   14.4690    2.4130    0.0000 C   0  0
   15.3620    1.4210    0.0000 C   0  0
    9.4680    2.8260    0.0000 C   0  0
   13.7550    2.8260    0.0000 C   0  0
    6.2150    2.9360    0.0000 C   0  0
   16.5180    0.5810    0.0000 C   0  0
    6.0750    1.6090    0.0000 C   0  0
   15.2130    0.0000    0.0000 C   0  0
    5.4080    2.7650    0.0000 C   0  0
   16.8540   -0.1720    0.0000 C   0  0
   16.3690   -0.8400    0.0000 C   0  0
   15.5490   -0.7540    0.0000 C   0  0
    4.8560    3.3780    0.0000 C   0  0
   17.6750   -0.2580    0.0000 C   0  0
    5.9180    4.3340    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  1 12  1  0
  1 14  2  0
  2 10  1  0
  2 11  1  0
  2 13  1  0
  2 15  2  0
  3 26  1  0
  3 27  1  0
  4 30  1  0
  4 31  1  0
  5 24  1  0
  6 25  1  0
  7 28  1  0
  8 29  1  0
  9 32  1  0
 10 33  1  0
 16 43  2  0
 17 27  1  0
 17 34  1  0
 17 36  1  0
 18 31  1  0
 18 35  1  0
 18 37  1  0
 19 36  2  0
 19 38  1  0
 20 34  2  0
 20 44  1  0
 21 42  1  0
 21 44  2  0
 22 42  1  0
 23 43  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 32  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 33  1  0
 34 38  1  0
 35 39  2  0
 37 41  2  0
 38 42  2  0
 39 40  1  0
 39 43  1  0
 40 41  1  0
M  END
> <Synonyms>
NADH
NADH

> <Source_Id>
HMDB01487
NADH

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
NADH

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
12474

> <Molecular_Formula>
C21H29N7O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.124777

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
    7.4360    3.3950    0.0000 O   0  0
    8.5640    0.2940    0.0000 O   0  0
   13.7500   -0.3380    0.0000 C   0  0
   10.8920   -0.3380    0.0000 C   0  0
   16.6080   -0.3380    0.0000 C   0  0
   13.0350   -0.7510    0.0000 C   0  0
   11.6060   -0.7510    0.0000 C   0  0
   14.4640   -0.7510    0.0000 C   0  0
   15.8930   -0.7510    0.0000 C   0  0
   10.1780   -0.7510    0.0000 C   0  0
   12.3210   -0.3380    0.0000 C   0  0
   15.1790   -0.3380    0.0000 C   0  0
    9.4630   -0.3380    0.0000 C   0  0
    8.7490   -0.7510    0.0000 C   0  0
   13.7500    0.4870    0.0000 C   0  0
   10.8920    0.4870    0.0000 C   0  0
   17.3220   -0.7510    0.0000 C   0  0
   16.6080    0.4870    0.0000 C   0  0
    7.7520   -1.1140    0.0000 C   0  0
    9.0610    3.1080    0.0000 C   0  0
    9.6250    1.5580    0.0000 C   0  0
    8.0340   -0.3380    0.0000 C   0  0
    7.2220   -0.1950    0.0000 C   0  0
    6.9400    0.5800    0.0000 C   0  0
    7.7180    2.6190    0.0000 C   0  0
    8.2820    1.0690    0.0000 C   0  0
    8.5300    2.4760    0.0000 C   0  0
    8.8130    1.7010    0.0000 C   0  0
    7.4700    1.2120    0.0000 C   0  0
    7.1880    1.9880    0.0000 C   0  0
  1 25  1  0
  2 22  1  0
  2 26  1  0
  3  6  1  0
  3  8  1  0
  3 15  1  0
  4  7  1  0
  4 10  1  0
  4 16  1  0
  5  9  1  0
  5 17  1  0
  5 18  1  0
  6 11  1  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 22  1  0
 19 22  1  0
 20 27  1  0
 21 28  1  0
 22 23  1  0
 23 24  1  0
 24 29  1  0
 25 27  1  0
 25 30  2  0
 26 28  1  0
 26 29  2  0
 27 28  2  0
 29 30  1  0
M  END
> <Synonyms>
Gama-Tocopherol
gamma-tocopherol
Tocopherol (JP15)
 Tocopherols excipient (NF)

> <Source_Id>
HMDB01492
GAMA-TOCOPHEROL
D02332

> <Source>
HMDB
BioCyc
KEGG_Drug

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Gama-Tocopherol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

> <MMDid>
12475

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.5400    0.5170    0.0000 O   0  0
    2.5400    2.3120    0.0000 O   0  0
    6.8080   -0.0110    0.0000 O   0  0
    4.2470   -0.0380    0.0000 N   0  0
    5.3090   -2.3290    0.0000 N   0  0
    6.8080   -2.4860    0.0000 N   0  0
    7.5220   -1.2490    0.0000 N   0  0
    8.2370   -2.4860    0.0000 N   0  0
    3.9920    0.7470    0.0000 C   0  0  2  0  0  0
    3.2070    1.0020    0.0000 C   0  0  2  0  0  0
    3.2070    1.8270    0.0000 C   0  0  2  0  0  0
    4.4770    1.4140    0.0000 C   0  0
    3.9920    2.0820    0.0000 C   0  0
    5.0540   -0.2090    0.0000 C   0  0
    5.3090   -0.9940    0.0000 C   0  0
    6.0930   -1.2490    0.0000 C   0  0
    6.0930   -2.0740    0.0000 C   0  0
    4.8240   -1.6610    0.0000 C   0  0
    6.8080   -0.8360    0.0000 C   0  0
    7.5220   -2.0740    0.0000 C   0  0
 10  1  1  1
 11  2  1  1
  3 19  2  0
  9  4  1  6
  4 14  1  0
  5 17  1  0
  5 18  1  0
  6 17  1  0
  6 20  1  0
  7 19  1  0
  7 20  2  0
  8 20  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 11 13  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 15 18  2  0
 16 17  2  0
 16 19  1  0
M  END
> <Synonyms>
Queuine

> <Source_Id>
HMDB01495

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Queuine

> <Canonical_Smiles>
NC1=NC(=O)c2c(CN[C@H]3C=C[C@H](O)[C@@H]3O)c[nH]c2N1

> <MMDid>
12476

> <Molecular_Formula>
C12H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.11749

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   14.0250   -8.0700    0.0000 C   0  0
   13.4730   -8.6830    0.0000 C   0  0  1  0  0  0
   13.7280   -9.4680    0.0000 C   0  0
   14.5350   -9.6390    0.0000 C   0  0
   15.0870   -9.0260    0.0000 C   0  0  2  0  0  0
   14.8320   -8.2410    0.0000 C   0  0
   14.7900  -10.4240    0.0000 C   0  0
   15.5970  -10.5950    0.0000 C   0  0  2  0  0  0
   16.1490   -9.9820    0.0000 C   0  0
   15.8940   -9.1980    0.0000 C   0  0  2  0  0  0
   16.9560  -10.1540    0.0000 C   0  0  2  0  0  0
   17.5080   -9.5410    0.0000 C   0  0  2  0  0  0
   17.2530   -8.7560    0.0000 C   0  0
   16.4460   -8.5840    0.0000 C   0  0
   17.3690  -10.8680    0.0000 C   0  0
   18.1760  -10.6970    0.0000 C   0  0
   18.2620   -9.8760    0.0000 C   0  0
   18.9760   -9.4640    0.0000 C   0  0  1  0  0  0
   19.6910   -9.8760    0.0000 C   0  0
   20.4050   -9.4640    0.0000 C   0  0
   18.9760   -8.6390    0.0000 C   0  0
   21.1200   -9.8760    0.0000 C   0  0
   21.8340   -9.4640    0.0000 C   0  0
   21.8340   -8.6390    0.0000 C   0  0
   22.5490   -9.8760    0.0000 C   0  0
   12.6660   -8.5110    0.0000 O   0  0
   15.6390   -8.4130    0.0000 C   0  0
   18.1210   -8.9880    0.0000 C   0  0
   15.8520  -11.3800    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 26  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 27  1  1
  7  8  1  0
  8  9  1  0
  8 29  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  6
 12 13  1  6
 12 17  1  0
 12 28  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 21  1  6
 19 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Synonyms>
7a-Hydroxycholesterol

> <Source_Id>
HMDB01496

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@@H]2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12477

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    1.4770    2.0700    0.0000 O   0  5
    2.0290    1.4560    0.0000 N   0  3
    4.8790    0.9290    0.0000 N   0  0
    2.6970    0.9720    0.0000 C   0  0
    2.4420    0.1870    0.0000 C   0  0
    1.3620    0.9720    0.0000 C   0  0
    1.6170    0.1870    0.0000 C   0  0
    3.4820    1.2260    0.0000 C   0  0
    2.5820    2.0700    0.0000 C   0  0
    3.6530    2.0340    0.0000 C   0  0
    4.0950    0.6740    0.0000 C   0  0
    4.4380    2.2880    0.0000 C   0  0
    5.0510    1.7360    0.0000 C   0  0
  1  2  1  0
  2  4  1  0
  2  6  1  0
  2  9  1  0
  3 11  2  0
  3 13  1  0
  4  5  1  0
  4  8  1  0
  5  7  1  0
  6  7  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
M  CHG  2   1  -1   2   1
M  END
> <Synonyms>
Nicotine-1'-N-oxide

> <Source_Id>
HMDB01497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nicotine-1'-N-oxide

> <Canonical_Smiles>
C[N+]1([O-])CCCC1c2cccnc2

> <MMDid>
12478

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
   11.5490  -11.0620    0.0000 N   0  0
   12.3030  -10.7260    0.0000 C   0  0
   12.9700  -11.2110    0.0000 N   0  0
   12.8840  -12.0320    0.0000 C   0  0
   12.1310  -12.3670    0.0000 C   0  0
   11.4630  -11.8820    0.0000 C   0  0
   13.4360  -12.6450    0.0000 N   0  0
   13.0240  -13.3590    0.0000 C   0  0
   12.2170  -13.1880    0.0000 N   0  0
   14.2570  -12.5580    0.0000 C   0  0  1  0  0  0
   14.6690  -11.8440    0.0000 C   0  0  1  0  0  0
   15.4760  -12.0160    0.0000 C   0  0  1  0  0  0
   15.5620  -12.8360    0.0000 C   0  0  2  0  0  0
   14.8090  -13.1720    0.0000 O   0  0
   16.2770  -13.2480    0.0000 C   0  0
   16.9910  -12.8360    0.0000 O   0  0
   17.7060  -13.2480    0.0000 P   0  0
   18.4200  -13.6610    0.0000 O   0  0
   19.1350  -13.2480    0.0000 P   0  0
   18.7220  -12.5340    0.0000 O   0  0
   19.8490  -12.8360    0.0000 O   0  0
   20.5640  -13.2480    0.0000 C   0  0  2  0  0  0
   17.2930  -13.9630    0.0000 O   0  0
   18.1180  -12.5340    0.0000 O   0  0
   19.5470  -13.9630    0.0000 O   0  0
   21.2780  -12.8360    0.0000 C   0  0  2  0  0  0
   21.9930  -13.2480    0.0000 C   0  0  2  0  0  0
   21.9930  -14.0740    0.0000 C   0  0  1  0  0  0
   21.2780  -14.4860    0.0000 C   0  0  2  0  0  0
   20.5640  -14.0740    0.0000 O   0  0
   22.7070  -14.4860    0.0000 O   0  0
   21.2780  -15.3110    0.0000 C   0  0
   22.7070  -12.8360    0.0000 O   0  0
   21.2780  -12.0110    0.0000 O   0  0
   10.7100  -12.2180    0.0000 O   0  0
   12.3890   -9.9060    0.0000 N   0  0
   14.3340  -11.0900    0.0000 O   0  0
   16.0890  -11.4640    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  6 35  2  0
  7  8  1  0
 10  7  1  1
  8  9  2  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 37  1  6
 12 13  1  0
 12 38  1  6
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 23  1  0
 17 24  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 25  2  0
 22 21  1  6
 22 26  1  0
 22 30  1  0
 26 27  1  0
 26 34  1  1
 27 28  1  0
 27 33  1  1
 28 29  1  0
 28 31  1  6
 29 30  1  0
 29 32  1  1
M  END
> <Synonyms>
GDP-D-Rhamnose

> <Source_Id>
HMDB01499

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
GDP-D-Rhamnose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)N=C(N)Nc34)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
12479

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910592D

 46 51  0  0  1  0            999 V2000
   14.2000   -7.7350    0.0000 P   0  0
   15.5970  -10.8740    0.0000 P   0  0
   16.5890   -8.5520    0.0000 O   0  0
   13.3680   -5.3270    0.0000 O   0  0
   14.4550   -8.5200    0.0000 O   0  0
   15.1850  -10.1590    0.0000 O   0  0
   13.9450   -6.9500    0.0000 O   0  0
   11.4310   -6.2240    0.0000 O   0  0
   11.4310   -4.4300    0.0000 O   0  0
   15.0350   -6.9830    0.0000 O   0  0
   14.9840   -7.4800    0.0000 O   0  0
   13.4150   -7.9900    0.0000 O   0  0
   16.0100  -11.5880    0.0000 O   0  0
   16.3120  -10.4610    0.0000 O   0  0
   14.8830  -11.2860    0.0000 O   0  0
   14.6370   -1.5570    0.0000 O   0  0
   16.9700   -9.9720    0.0000 N   0  0
   13.1380   -3.8750    0.0000 N   0  0
   17.5130  -11.1910    0.0000 N   0  0
   14.6370   -4.0320    0.0000 N   0  0
   13.1380   -2.5400    0.0000 N   0  0
   18.2750   -9.2180    0.0000 N   0  0
   19.4310  -10.0580    0.0000 N   0  0
   15.3510   -2.7950    0.0000 N   0  0
   19.2820  -11.4790    0.0000 N   0  0
   16.0660   -4.0320    0.0000 N   0  0
   15.2620   -8.6910    0.0000 C   0  0  1  0  0  0
   15.5970   -9.4450    0.0000 C   0  0  2  0  0  0
   16.4180   -9.3590    0.0000 C   0  0  1  0  0  0
   15.8750   -8.1390    0.0000 C   0  0  1  0  0  0
   12.8830   -5.9940    0.0000 C   0  0  1  0  0  0
   12.0980   -5.7390    0.0000 C   0  0  2  0  0  0
   12.0980   -4.9140    0.0000 C   0  0  2  0  0  0
   12.8830   -4.6600    0.0000 C   0  0  1  0  0  0
   15.7880   -7.3190    0.0000 C   0  0
   13.1380   -6.7790    0.0000 C   0  0
   17.7900   -9.8860    0.0000 C   0  0
   16.7980  -10.7790    0.0000 C   0  0
   13.9220   -3.6200    0.0000 C   0  0
   12.6530   -3.2070    0.0000 C   0  0
   18.1260  -10.6390    0.0000 C   0  0
   13.9220   -2.7950    0.0000 C   0  0
   18.9460  -10.7260    0.0000 C   0  0
   14.6370   -2.3820    0.0000 C   0  0
   15.3510   -3.6200    0.0000 C   0  0
   19.0960   -9.3040    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  1 11  1  0
  1 12  2  0
  2  6  1  0
  2 13  1  0
  2 14  1  0
  2 15  2  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 34  1  0
 27  5  1  6
 28  6  1  6
  7 36  1  0
 32  8  1  1
 33  9  1  1
 10 35  1  0
 16 44  2  0
 29 17  1  1
 17 37  1  0
 17 38  1  0
 34 18  1  6
 18 39  1  0
 18 40  1  0
 19 38  2  0
 19 41  1  0
 20 39  1  0
 20 45  1  0
 21 40  2  0
 21 42  1  0
 22 37  2  0
 22 46  1  0
 23 43  1  0
 23 46  2  0
 24 44  1  0
 24 45  2  0
 25 43  1  0
 26 45  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 35  1  1
 31 32  1  0
 31 36  1  6
 32 33  1  0
 33 34  1  0
 37 41  1  0
 39 42  2  0
 41 43  2  0
 42 44  1  0
M  END
> <Synonyms>
Guanosine diphosphate adenosine

> <Source_Id>
HMDB01501

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guanosine diphosphate adenosine

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4OP(=O)(O)O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12480

> <Molecular_Formula>
C20H26N10O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.110524

$$$$

  SciTegic01210910592D

 47 52  0  0  1  0            999 V2000
   14.4660  -10.2850    0.0000 P   0  0
   15.8950  -10.2850    0.0000 P   0  0
   12.2360  -11.5180    0.0000 O   0  0
   18.7920  -10.3620    0.0000 O   0  0
   10.1960  -10.8880    0.0000 O   0  0
   19.2670  -12.4430    0.0000 O   0  0
   11.3970   -9.5550    0.0000 O   0  0
   17.5110  -12.0700    0.0000 O   0  0
   13.7510  -10.6970    0.0000 O   0  0
   16.6090  -10.6970    0.0000 O   0  0
   15.1800   -9.8720    0.0000 O   0  0
   14.0530   -9.5700    0.0000 O   0  0
   15.4820  -10.9990    0.0000 O   0  0
   14.8780  -10.9990    0.0000 O   0  0
   16.3070   -9.5700    0.0000 O   0  0
    9.3600  -14.5910    0.0000 O   0  0
   22.8910  -11.3150    0.0000 O   0  0
   11.0940  -12.4430    0.0000 N   0  0
   20.1640  -10.8880    0.0000 N   0  0
    9.6190  -12.1290    0.0000 N   0  0
   20.6300  -12.3220    0.0000 N   0  0
   10.9540  -13.7700    0.0000 N   0  0
   21.3840  -10.3450    0.0000 N   0  0
    8.7790  -13.2850    0.0000 N   0  0
   22.0510  -12.4710    0.0000 N   0  0
    8.1980  -11.9800    0.0000 N   0  0
   21.2110  -13.6270    0.0000 N   0  0
   11.0170  -10.9750    0.0000 C   0  0  2  0  0  0
   18.9310  -11.6890    0.0000 C   0  0  2  0  0  0
   11.5690  -10.3620    0.0000 C   0  0  1  0  0  0
   18.1240  -11.5180    0.0000 C   0  0  1  0  0  0
   11.4290  -11.6890    0.0000 C   0  0  1  0  0  0
   19.3440  -10.9750    0.0000 C   0  0  1  0  0  0
   12.3220  -10.6970    0.0000 C   0  0  1  0  0  0
   18.0380  -10.6970    0.0000 C   0  0  1  0  0  0
   13.0370  -10.2850    0.0000 C   0  0
   17.3240  -10.2850    0.0000 C   0  0
   10.2870  -12.6140    0.0000 C   0  0
   20.7160  -11.5020    0.0000 C   0  0
   11.5060  -13.1570    0.0000 C   0  0
   20.5770  -10.1740    0.0000 C   0  0
   10.2000  -13.4350    0.0000 C   0  0
   21.4700  -11.1660    0.0000 C   0  0
    9.4470  -13.7700    0.0000 C   0  0
   22.1370  -11.6510    0.0000 C   0  0
    8.8660  -12.4650    0.0000 C   0  0
   21.2980  -12.8070    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  1 12  1  0
  1 14  2  0
  2 10  1  0
  2 11  1  0
  2 13  1  0
  2 15  2  0
  3 32  1  0
  3 34  1  0
  4 33  1  0
  4 35  1  0
 28  5  1  6
 29  6  1  6
 30  7  1  6
 31  8  1  6
  9 36  1  0
 10 37  1  0
 16 44  2  0
 17 45  2  0
 32 18  1  1
 18 38  1  0
 18 40  1  0
 33 19  1  1
 19 39  1  0
 19 41  1  0
 20 38  1  0
 20 46  1  0
 21 39  1  0
 21 47  1  0
 22 40  2  0
 22 42  1  0
 23 41  2  0
 23 43  1  0
 24 44  1  0
 24 46  2  0
 25 45  1  0
 25 47  2  0
 26 46  1  0
 27 47  1  0
 28 30  1  0
 28 32  1  0
 29 31  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 34 36  1  1
 35 37  1  1
 38 42  2  0
 39 43  2  0
 42 44  1  0
 43 45  1  0
M  END
> <Synonyms>
Diguanosine diphosphate

> <Source_Id>
HMDB01507

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diguanosine diphosphate

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)N=C(N)Nc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12481

> <Molecular_Formula>
C20H26N10O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.105439

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   13.8020  -14.3300    0.0000 N   0  0
   13.8890  -13.5100    0.0000 C   0  0
   14.6420  -13.1740    0.0000 N   0  0
   15.3100  -13.6590    0.0000 C   0  0
   15.2230  -14.4800    0.0000 C   0  0
   14.4700  -14.8150    0.0000 C   0  0
   16.1170  -13.4880    0.0000 N   0  0
   16.5290  -14.2020    0.0000 C   0  0
   15.9770  -14.8150    0.0000 N   0  0
   16.4520  -12.7340    0.0000 C   0  0
   16.0400  -12.0190    0.0000 C   0  0
   16.5920  -11.4060    0.0000 C   0  0  1  0  0  0
   17.3450  -11.7420    0.0000 C   0  0  2  0  0  0
   17.2590  -12.5620    0.0000 O   0  0
   18.0600  -11.3290    0.0000 C   0  0
   18.7740  -11.7420    0.0000 O   0  0
   19.4890  -11.3290    0.0000 P   0  0
   20.2030  -10.9170    0.0000 O   0  0
   20.9180  -11.3290    0.0000 P   0  0
   20.5050  -12.0440    0.0000 O   0  0
   21.3300  -10.6150    0.0000 O   0  0
   19.0760  -10.6150    0.0000 O   0  0
   19.9010  -12.0440    0.0000 O   0  0
   21.6320  -11.7420    0.0000 O   0  0
   16.4200  -10.5990    0.0000 O   0  0
   14.3840  -15.6360    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  6 26  1  0
  7  8  1  1
  7 10  1  0
  8  9  2  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 12 25  1  6
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 17 23  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 24  2  0
M  END
> <Synonyms>
dADP

> <Source_Id>
HMDB01508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
dADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
12482

> <Molecular_Formula>
C10H15N5O9P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.034504

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   18.3700  -17.3440    0.0000 C   0  0
   19.0840  -16.9310    0.0000 C   0  0
   19.7990  -17.3440    0.0000 C   0  0
   20.5140  -16.9310    0.0000 C   0  0
   21.2280  -17.3440    0.0000 C   0  0
   21.9420  -16.9310    0.0000 C   0  0
   22.6570  -17.3440    0.0000 C   0  0
   23.3710  -16.9310    0.0000 C   0  0
   24.0860  -17.3440    0.0000 C   0  0
   24.8000  -16.9310    0.0000 C   0  0
   25.5150  -17.3440    0.0000 O   0  0
   19.7990  -18.1690    0.0000 C   0  0
   23.3710  -16.1060    0.0000 C   0  0
   26.2290  -16.9310    0.0000 P   0  0
   26.9440  -16.5190    0.0000 O   0  0
   25.8170  -16.2170    0.0000 O   0  0
   26.6420  -17.6460    0.0000 O   0  0
   27.6580  -16.9310    0.0000 P   0  0
   27.2460  -17.6460    0.0000 O   0  0
   28.0710  -16.2170    0.0000 O   0  0
   28.3730  -17.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
Dolichyl diphosphate

> <Source_Id>
HMDB01513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichyl diphosphate

> <Canonical_Smiles>
CC\C(=C\CCCC(C)CCOP(=O)(O)OP(=O)(O)O)\C

> <MMDid>
12483

> <Molecular_Formula>
C12H26O7P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.115379

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   13.5620   -8.8050    0.0000 O   0  0
   16.4200  -10.4550    0.0000 O   0  0
   11.6360   -9.9750    0.0000 O   0  0
   10.3740   -9.3040    0.0000 O   0  0
   12.8470   -9.2180    0.0000 C   0  0
   12.8470  -10.0430    0.0000 C   0  0
   13.5620  -10.4550    0.0000 C   0  0
   14.2760  -10.0430    0.0000 C   0  0
   14.2760   -9.2180    0.0000 C   0  0
   12.4100   -8.5180    0.0000 C   0  0
   14.9910  -10.4550    0.0000 C   0  0
   14.9910   -8.8050    0.0000 C   0  0
   15.7050   -9.2180    0.0000 C   0  0
   11.5860   -8.5470    0.0000 C   0  0
   15.7050  -10.0430    0.0000 C   0  0
   14.9910  -11.2800    0.0000 C   0  0
   14.9910   -7.9800    0.0000 C   0  0
   16.4200   -8.8050    0.0000 C   0  0
   11.1980   -9.2750    0.0000 C   0  0
   12.0230   -9.1890    0.0000 C   0  0
  1  5  1  0
  1  9  1  0
  2 15  1  0
  3 19  1  0
  4 19  2  0
  5  6  1  0
  5 10  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 13  2  0
 12 17  1  0
 13 15  1  0
 13 18  1  0
 14 19  1  0
M  END
> <Synonyms>
Alpha-CEHC

> <Source_Id>
HMDB01518

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Alpha-CEHC

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O)CCc2c(C)c1O

> <MMDid>
12484

> <Molecular_Formula>
C16H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.15181

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   13.4110  -13.4310    0.0000 C   0  0
   14.1260  -13.8430    0.0000 C   0  0
   14.8400  -13.4310    0.0000 C   0  0
   14.8400  -12.6060    0.0000 C   0  0
   14.1260  -12.1930    0.0000 C   0  0
   13.4110  -12.6060    0.0000 C   0  0
   15.5550  -12.1930    0.0000 N   0  0
   15.5550  -11.3680    0.0000 C   0  0
   14.8400  -10.9560    0.0000 C   0  0
   14.1260  -11.3680    0.0000 N   0  0
   16.2690  -10.9560    0.0000 N   0  0
   16.2690  -10.1310    0.0000 C   0  0
   15.5550   -9.7180    0.0000 N   0  0
   14.8400  -10.1310    0.0000 C   0  0
   12.6970  -13.8430    0.0000 C   0  0
   14.1260  -14.6680    0.0000 C   0  0
   16.9840   -9.7180    0.0000 O   0  0
   14.1260   -9.7180    0.0000 O   0  0
   16.2690  -12.6060    0.0000 C   0  0
   16.9840  -12.1930    0.0000 C   0  0  2  0  0  0
   16.9840  -11.3680    0.0000 O   0  0
   17.6980  -12.6060    0.0000 C   0  0  2  0  0  0
   17.6980  -13.4310    0.0000 O   0  0
   18.4120  -12.1930    0.0000 C   0  0  1  0  0  0
   19.1270  -12.6060    0.0000 C   0  0
   19.8410  -12.1930    0.0000 O   0  0
   18.4120  -11.3680    0.0000 O   0  0
   20.5560  -12.6060    0.0000 P   0  0
   20.1430  -13.3200    0.0000 O   0  0
   20.9680  -11.8910    0.0000 O   0  0
   21.2700  -13.0180    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 15  1  0
  2  3  2  0
  2 16  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 11  2  0
  9 10  2  0
  9 14  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  1  0
 14 18  2  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24 27  1  6
 25 26  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
M  END
> <Synonyms>
Flavin Mononucleotide

> <Source_Id>
HMDB01520

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Flavin Mononucleotide

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C

> <MMDid>
12485

> <Molecular_Formula>
C17H21N4O9P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.104618

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   10.5220   -5.1530    0.0000 N   0  0
    9.0930   -4.3280    0.0000 O   0  0
   14.8080   -2.6780    0.0000 C   0  0
   14.0940   -3.0910    0.0000 C   0  0
   10.5220   -4.3280    0.0000 C   0  0
    9.8070   -5.5660    0.0000 C   0  0
   11.2360   -5.5660    0.0000 C   0  0
    9.8070   -3.9160    0.0000 C   0  0  1  0  0  0
    9.0930   -5.1530    0.0000 C   0  0  2  0  0  0
   14.0940   -3.9160    0.0000 C   0  0
   13.3800   -2.6780    0.0000 C   0  0
   12.6650   -3.9160    0.0000 C   0  0
   11.9500   -4.3280    0.0000 C   0  0
   11.9500   -5.1530    0.0000 C   0  0  2  0  0  0
   13.3800   -4.3280    0.0000 C   0  0
   12.6650   -3.0910    0.0000 C   0  0
   15.2210   -3.3930    0.0000 C   0  0
   15.5230   -2.2660    0.0000 C   0  0
   14.3960   -1.9640    0.0000 C   0  0
    8.3780   -5.5660    0.0000 C   0  0
    9.8070   -3.0910    0.0000 C   0  0
   12.6650   -5.5660    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3  4  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 10  2  0
  4 11  1  0
  5  8  1  0
  6  9  1  0
  7 14  1  0
  8 21  1  6
  9 20  1  6
 10 15  1  0
 11 16  2  0
 12 13  1  0
 12 15  2  0
 12 16  1  0
 13 14  1  0
 14 22  1  6
M  END
> <Synonyms>
cis-Fenpropimorph

> <Source_Id>
HMDB01529

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-Fenpropimorph

> <Canonical_Smiles>
C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C

> <MMDid>
12486

> <Molecular_Formula>
C20H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.256214

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    9.7040   -6.2200    0.0000 C   0  0  1  0  0  0
    8.9890   -6.6320    0.0000 C   0  0  2  0  0  0
    8.2750   -6.2200    0.0000 C   0  0  1  0  0  0
    7.5600   -6.6320    0.0000 C   0  0  1  0  0  0
    6.8460   -6.2200    0.0000 C   0  0
   10.4180   -6.6320    0.0000 C   0  0
    8.9890   -7.4580    0.0000 O   0  0
    8.2750   -5.3950    0.0000 O   0  0
    7.5600   -7.4580    0.0000 O   0  0
    6.1320   -6.6320    0.0000 O   0  0
   11.1330   -6.2200    0.0000 O   0  0
    9.7040   -5.3950    0.0000 O   0  0
    5.4170   -6.2200    0.0000 P   0  0
    5.8300   -5.5060    0.0000 O   0  0
    5.0040   -6.9340    0.0000 O   0  0
    4.7030   -5.8080    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3  8  1  1
  4  5  1  0
  4  9  1  6
  5 10  1  0
  6 11  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <Synonyms>
Mannitol 1-phosphate

> <Source_Id>
HMDB01530

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Mannitol 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
12487

> <Molecular_Formula>
C6H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.045372

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    9.9860   -4.5370    0.0000 C   0  0
    9.2710   -4.1250    0.0000 C   0  0
    9.9860   -5.3620    0.0000 C   0  0
   10.7000   -4.1250    0.0000 C   0  0
    8.5570   -4.5370    0.0000 C   0  0
    9.2710   -3.3000    0.0000 O   0  0
    9.2710   -5.7750    0.0000 C   0  0
   10.7000   -3.3000    0.0000 C   0  0
    8.5570   -5.3620    0.0000 C   0  0
    9.2710   -6.6000    0.0000 O   0  0
   11.4150   -2.8870    0.0000 N   0  0
    7.8420   -5.7750    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
M  END
> <Synonyms>
6-Hydroxydopamine
6-hydroxydopamine
Oxidopamine (USAN/INN)

> <Source_Id>
HMDB01537
CPD-7666
D05294

> <Source>
HMDB
BioCyc
KEGG_Drug

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
6-Hydroxydopamine

> <Canonical_Smiles>
NCCc1cc(O)c(O)cc1O

> <MMDid>
12488

> <Molecular_Formula>
C8H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.073894

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    8.7080   -2.5710    0.0000 C   0  0
    8.7080   -1.7460    0.0000 O   0  0
    7.9940   -2.9840    0.0000 O   0  0
    9.4230   -2.9840    0.0000 C   0  0
    9.4230   -3.8080    0.0000 C   0  0
    8.7080   -4.2210    0.0000 C   0  0
   10.1370   -4.2210    0.0000 C   0  0
    8.7080   -5.0460    0.0000 C   0  0
   10.1370   -5.0460    0.0000 N   0  0
    9.4230   -5.4580    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
3-Pyridylacetic acid
3-pyridylacetate

> <Source_Id>
HMDB01538
3-PYRIDYLACETIC-ACID

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-Pyridylacetic acid

> <Canonical_Smiles>
OC(=O)Cc1cccnc1

> <MMDid>
12489

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 62 67  0  0  1  0            999 V2000
   13.8680  -15.8910    0.0000 P   0  0
   21.0130  -15.8910    0.0000 P   0  0
   15.2970  -15.8910    0.0000 P   0  0
   19.5840  -15.8910    0.0000 P   0  0
   16.7260  -15.8910    0.0000 P   0  0
   18.1550  -15.8910    0.0000 P   0  0
   11.6390  -17.1240    0.0000 O   0  0
   23.9100  -15.9680    0.0000 O   0  0
    9.5990  -16.4950    0.0000 O   0  0
   10.8000  -15.1610    0.0000 O   0  0
   24.3850  -18.0500    0.0000 O   0  0
   22.6300  -17.6760    0.0000 O   0  0
   13.1540  -16.3040    0.0000 O   0  0
   21.7270  -16.3040    0.0000 O   0  0
   14.5830  -15.4790    0.0000 O   0  0
   20.2980  -15.4790    0.0000 O   0  0
   13.4560  -15.1770    0.0000 O   0  0
   20.6000  -16.6060    0.0000 O   0  0
   14.2810  -16.6060    0.0000 O   0  0
    8.7630  -20.1980    0.0000 O   0  0
   21.4250  -15.1770    0.0000 O   0  0
   16.0120  -16.3040    0.0000 O   0  0
   18.8700  -16.3040    0.0000 O   0  0
   14.8850  -16.6060    0.0000 O   0  0
   19.1720  -15.1770    0.0000 O   0  0
   15.7100  -15.1770    0.0000 O   0  0
   19.9960  -16.6060    0.0000 O   0  0
   17.4410  -15.4790    0.0000 O   0  0
   16.3140  -15.1770    0.0000 O   0  0
   17.7420  -16.6060    0.0000 O   0  0
   17.1390  -16.6060    0.0000 O   0  0
   18.5680  -15.1770    0.0000 O   0  0
   10.4960  -18.0500    0.0000 N   0  0
   25.2820  -16.4950    0.0000 N   0  0
    9.0220  -17.7360    0.0000 N   0  0
   10.3560  -19.3770    0.0000 N   0  0
   26.5020  -15.9520    0.0000 N   0  0
   25.7480  -17.9290    0.0000 N   0  0
    8.1820  -18.8920    0.0000 N   0  0
   27.1690  -18.0780    0.0000 N   0  0
   28.0090  -16.9220    0.0000 N   0  0
    7.6000  -17.5870    0.0000 N   0  0
   10.4190  -16.5810    0.0000 C   0  0  2  0  0  0
   10.9710  -15.9680    0.0000 C   0  0  1  0  0  0
   10.8320  -17.2960    0.0000 C   0  0  1  0  0  0
   11.7250  -16.3040    0.0000 C   0  0  1  0  0  0
   24.0500  -17.2960    0.0000 C   0  0  2  0  0  0
   23.2430  -17.1240    0.0000 C   0  0  1  0  0  0
   24.4620  -16.5810    0.0000 C   0  0  1  0  0  0
   23.1560  -16.3040    0.0000 C   0  0  1  0  0  0
   12.4390  -15.8910    0.0000 C   0  0
   22.4420  -15.8910    0.0000 C   0  0
    9.6890  -18.2210    0.0000 C   0  0
   25.8340  -17.1080    0.0000 C   0  0
   10.9080  -18.7640    0.0000 C   0  0
   25.6950  -15.7810    0.0000 C   0  0
    9.6030  -19.0420    0.0000 C   0  0
   26.5880  -16.7730    0.0000 C   0  0
    8.8490  -19.3770    0.0000 C   0  0
   27.2560  -17.2580    0.0000 C   0  0
    8.2680  -18.0720    0.0000 C   0  0
   26.4160  -18.4140    0.0000 C   0  0
  1 13  1  0
  1 15  1  0
  1 17  1  0
  1 19  2  0
  2 14  1  0
  2 16  1  0
  2 18  1  0
  2 21  2  0
  3 15  1  0
  3 22  1  0
  3 24  1  0
  3 26  2  0
  4 16  1  0
  4 23  1  0
  4 25  1  0
  4 27  2  0
  5 22  1  0
  5 28  1  0
  5 29  1  0
  5 31  2  0
  6 23  1  0
  6 28  1  0
  6 30  1  0
  6 32  2  0
  7 45  1  0
  7 46  1  0
  8 49  1  0
  8 50  1  0
 43  9  1  6
 44 10  1  6
 47 11  1  6
 48 12  1  6
 13 51  1  0
 14 52  1  0
 20 59  2  0
 45 33  1  1
 33 53  1  0
 33 55  1  0
 49 34  1  1
 34 54  1  0
 34 56  1  0
 35 53  1  0
 35 61  1  0
 36 55  2  0
 36 57  1  0
 37 56  2  0
 37 58  1  0
 38 54  2  0
 38 62  1  0
 39 59  1  0
 39 61  2  0
 40 60  1  0
 40 62  2  0
 41 60  1  0
 42 61  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 46 51  1  1
 47 48  1  0
 47 49  1  0
 48 50  1  0
 50 52  1  1
 53 57  2  0
 54 58  1  0
 57 59  1  0
 58 60  2  0
M  END
> <Synonyms>
Guanosine hexaphosphate adenosine

> <Source_Id>
HMDB01541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guanosine hexaphosphate adenosine

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12490

> <Molecular_Formula>
C20H30N10O26P6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1011.975852

$$$$

  SciTegic01210910592D

 67 72  0  0  1  0            999 V2000
   -0.2630    1.2610    0.0000 P   0  0
    0.1510    0.5920    0.0000 O   0  0
   -1.0600    1.4230    0.0000 O   0  0
   -0.8290    0.6690    0.0000 O   0  0
    0.5040    0.9050    0.0000 O   0  0
   -2.4360    1.2410    0.0000 O   0  0
   -2.1180    0.1830    0.0000 O   0  0
   -1.3310    0.1610    0.0000 O   0  0
   -1.6900    0.8950    0.0000 P   0  0
   -2.7910   -0.9210    0.0000 O   0  0
   -1.5980   -1.3590    0.0000 O   0  0
   -1.2080   -0.5370    0.0000 O   0  0
   -2.0180   -0.6420    0.0000 P   0  0
   -0.8670   -1.7470    0.0000 P   0  0
   -0.9290   -2.5650    0.0000 O   0  0
   -0.0430   -1.8150    0.0000 O   0  0
   -0.6850   -0.9540    0.0000 O   0  0
    1.3980   -1.4920    0.0000 O   0  0
    0.9020   -0.4480    0.0000 O   0  0
   -0.1140   -0.7790    0.0000 O   0  0
    0.5790   -1.2560    0.0000 P   0  0
    1.7620    0.6500    0.0000 O   0  0
    0.9590    1.2900    0.0000 O   0  0
    0.1740    0.1140    0.0000 O   0  0
    0.9670    0.4260    0.0000 P   0  0
   -0.2200    4.2580    0.0000 N   0  0
   -0.4530    3.5030    0.0000 C   0  0  1  0  0  0
   -1.2390    3.2530    0.0000 C   0  0  1  0  0  0
    0.0490    2.8540    0.0000 O   0  0
   -1.2390    2.4320    0.0000 C   0  0  1  0  0  0
   -0.4350    2.1970    0.0000 C   0  0  1  0  0  0
    0.2180    1.7000    0.0000 C   0  0
   -2.0140    2.0690    0.0000 O   0  0
    0.5590    5.3320    0.0000 C   0  0
    0.5590    4.5070    0.0000 C   0  0
    1.2700    5.7460    0.0000 C   0  0
    1.2780    4.0960    0.0000 N   0  0
    1.9860    5.3370    0.0000 N   0  0
    1.9890    4.5110    0.0000 C   0  0
   -0.7120    4.9170    0.0000 C   0  0
   -0.2310    5.5840    0.0000 N   0  0
    1.2300    6.5710    0.0000 O   0  0
   -1.9710    3.6480    0.0000 O   0  0
    0.6070    0.0500    0.0000 P   0  0
    0.4080   -0.7390    0.0000 O   0  0
   -0.2630   -0.0590    0.0000 O   0  0
    1.3970   -0.2740    0.0000 O   0  0
    0.7080   -3.9770    0.0000 N   0  0
    0.9950   -3.2280    0.0000 C   0  0  1  0  0  0
    1.7800   -2.9780    0.0000 C   0  0  1  0  0  0
    0.5080   -2.5720    0.0000 O   0  0
    1.7880   -2.1550    0.0000 C   0  0  1  0  0  0
    0.9980   -1.9060    0.0000 C   0  0  1  0  0  0
    1.1340   -1.0730    0.0000 C   0  0
    2.4210   -1.6040    0.0000 O   0  0
   -0.0640   -5.0590    0.0000 C   0  0
   -0.0700   -4.2340    0.0000 C   0  0
   -0.7720   -5.4780    0.0000 C   0  0
   -0.7900   -3.8280    0.0000 N   0  0
   -1.4910   -5.0740    0.0000 N   0  0
   -1.5000   -4.2480    0.0000 C   0  0
    1.2040   -4.6330    0.0000 C   0  0
    0.7270   -5.3040    0.0000 N   0  0
   -0.7390   -6.3020    0.0000 O   0  0
    2.4830   -3.4010    0.0000 O   0  0
   -2.2190   -3.8440    0.0000 N   0  0
    2.7080    4.1070    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  3  9  1  0
  5 44  1  0
  6  9  1  0
  7  9  1  0
  7 13  1  0
  8  9  2  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
 12 13  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
 19 25  1  0
 20 21  2  0
 22 25  1  0
 23 25  1  0
 23 32  1  0
 24 25  2  0
 26 27  1  0
 26 35  1  0
 26 40  1  6
 27 28  1  0
 27 29  1  6
 28 30  1  0
 28 43  1  1
 29 31  1  0
 30 31  1  0
 30 33  1  1
 31 32  1  6
 34 35  2  0
 34 36  1  0
 34 41  1  0
 35 37  1  0
 36 38  1  0
 36 42  2  0
 37 39  2  0
 38 39  1  0
 39 67  1  0
 40 41  2  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 54  1  0
 48 49  1  0
 48 57  1  0
 48 62  1  1
 49 50  1  0
 49 51  1  6
 50 52  1  0
 50 65  1  1
 51 53  1  0
 52 53  1  0
 52 55  1  1
 53 54  1  6
 56 57  2  0
 56 58  1  0
 56 63  1  0
 57 59  1  0
 58 60  1  0
 58 64  2  0
 59 61  2  0
 60 61  1  0
 61 66  1  0
 62 63  2  0
M  END
> <Synonyms>
Diguanosine hexaphosphate

> <Source_Id>
HMDB01543

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diguanosine hexaphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
12491

> <Molecular_Formula>
C20H31N10O30P7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
7

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.937099

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   10.1560   -6.8980    0.0000 C   0  0
   10.1560   -6.0730    0.0000 C   0  0
    9.4410   -5.6610    0.0000 C   0  0
    9.4410   -4.8360    0.0000 Cl  0  0
    9.4410   -7.3110    0.0000 C   0  0
    8.7270   -6.8980    0.0000 C   0  0
    8.7270   -6.0730    0.0000 C   0  0
   10.8700   -7.3110    0.0000 C   0  0
   10.8700   -8.1360    0.0000 O   0  0
   11.5840   -6.8980    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3  7  2  0
  5  6  2  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
m-Chlorobenzoic acid
m-chlorobenzoate

> <Source_Id>
HMDB01544
CPD-3486

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
m-Chlorobenzoic acid

> <Canonical_Smiles>
OC(=O)c1cccc(Cl)c1

> <MMDid>
12492

> <Molecular_Formula>
C7H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.99780771

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    6.4700   -1.0840    0.0000 P   0  0
    8.6130   -2.3210    0.0000 O   0  0
    9.3280   -0.2590    0.0000 O   0  0
    7.1840   -1.4960    0.0000 O   0  0
   10.0420   -2.3210    0.0000 O   0  0
    6.0570   -1.7980    0.0000 O   0  0
    5.7550   -0.6710    0.0000 O   0  0
   11.4710   -1.4960    0.0000 O   0  0
    6.8820   -0.3690    0.0000 O   0  0
    9.3280   -1.0840    0.0000 C   0  0  2  0  0  0
    8.6130   -1.4960    0.0000 C   0  0  1  0  0  0
   10.0420   -1.4960    0.0000 C   0  0  2  0  0  0
    7.8990   -1.0840    0.0000 C   0  0
   10.7570   -1.0840    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  1  7  1  0
  1  9  2  0
 11  2  1  6
 10  3  1  1
  4 13  1  0
 12  5  1  6
  8 14  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Synonyms>
D-Ribose 5-phosphate

> <Source_Id>
HMDB01548

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Ribose 5-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)C=O

> <MMDid>
12493

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
   -3.5580    0.6350    0.0000 C   0  0
   -4.2720    0.2230    0.0000 C   0  0
   -4.2720   -0.6020    0.0000 C   0  0
   -3.5580   -1.0150    0.0000 C   0  0
   -2.8440   -0.6020    0.0000 C   0  0
   -2.8440    0.2230    0.0000 C   0  0
   -3.5580   -1.8400    0.0000 N   0  0
   -2.8440   -2.2520    0.0000 C   0  0
   -2.1290   -1.8400    0.0000 C   0  0
   -2.1290   -1.0150    0.0000 N   0  0
   -2.8440   -3.0770    0.0000 C   0  0
   -2.1290   -3.4900    0.0000 N   0  0
   -1.4150   -3.0770    0.0000 C   0  0
   -1.4150   -2.2520    0.0000 N   0  0
   -3.5580   -3.4900    0.0000 O   0  0
   -0.7000   -3.4900    0.0000 O   0  0
   -1.4150   -0.6020    0.0000 C   0  0
   -0.7000   -1.0150    0.0000 C   0  0  2  0  0  0
    0.0140   -0.6020    0.0000 C   0  0  2  0  0  0
    0.7290   -1.0150    0.0000 C   0  0  1  0  0  0
    1.4430   -0.6020    0.0000 C   0  0
    2.1580   -1.0150    0.0000 O   0  0
   -0.7000   -1.8400    0.0000 O   0  0
    0.0140    0.2230    0.0000 O   0  0
    0.7290   -1.8400    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  7  8  2  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
  9 14  2  0
 10 17  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 13 14  1  0
 13 16  2  0
 17 18  1  0
 18 19  1  0
 18 23  1  6
 19 20  1  0
 19 24  1  1
 20 21  1  0
 20 25  1  1
 21 22  1  0
M  END
> <Synonyms>
Riboflavin reduced

> <Source_Id>
HMDB01557

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Riboflavin reduced

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)CN1C2=NC(=O)NC(=O)C2=Nc3ccccc13

> <MMDid>
12494

> <Molecular_Formula>
C15H16N4O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.106986

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   13.2020   -8.4910    0.0000 C   0  0
   12.4170   -8.2360    0.0000 N   0  0
   13.2020   -9.3160    0.0000 C   0  0
   12.1620   -7.4520    0.0000 C   0  0  1  0  0  0
   13.9160   -8.0790    0.0000 N   0  0
   12.4170   -9.5710    0.0000 N   0  0
   14.6310   -9.3160    0.0000 N   0  0
   13.9160   -9.7290    0.0000 C   0  0
   12.6470   -6.7840    0.0000 C   0  0  1  0  0  0
   14.6310   -8.4910    0.0000 C   0  0
   11.9320   -8.9040    0.0000 C   0  0
   11.3780   -7.1970    0.0000 O   0  0
   12.1620   -6.1170    0.0000 C   0  0  1  0  0  0
   11.3780   -6.3720    0.0000 C   0  0  1  0  0  0
   13.9160  -10.5540    0.0000 O   0  0
   15.3450   -8.0790    0.0000 N   0  0
   13.4720   -6.7840    0.0000 O   0  0
   12.4170   -5.3320    0.0000 O   0  0
   10.7100   -5.8870    0.0000 C   0  0
   10.7960   -5.0660    0.0000 O   0  0
   15.3450   -9.7290    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  5  1  0
  4  2  1  6
  2 11  1  0
  3  6  1  0
  3  8  1  0
  4  9  1  0
  4 12  1  0
  5 10  2  0
  6 11  2  0
  7  8  1  0
  7 10  1  0
  7 21  1  0
  8 15  2  0
  9 13  1  0
  9 17  1  1
 10 16  1  0
 12 14  1  0
 13 14  1  0
 13 18  1  1
 14 19  1  6
 19 20  1  0
M  END
> <Synonyms>
1-Methylguanosine

> <Source_Id>
HMDB01563

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Methylguanosine

> <Canonical_Smiles>
CN1C(=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1=O)N

> <MMDid>
12495

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   11.9910   -6.9260    0.0000 O   0  0
   11.9910   -9.4000    0.0000 N   0  0
   10.4920   -7.9080    0.0000 N   0  0
   10.4920   -9.2430    0.0000 N   0  0
   12.7050   -8.1630    0.0000 N   0  0
   13.4200   -9.4000    0.0000 N   0  0
   11.2760   -8.9880    0.0000 C   0  0
   11.2760   -8.1630    0.0000 C   0  0
   12.7050   -8.9880    0.0000 C   0  0
   11.9910   -7.7500    0.0000 C   0  0
   11.9910  -10.2260    0.0000 C   0  0
   10.0070   -8.5760    0.0000 C   0  0
  1 10  2  0
  2  7  1  0
  2  9  1  0
  2 11  1  0
  3  8  1  0
  3 12  1  0
  4  7  1  0
  4 12  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
  7  8  2  0
  8 10  1  0
M  END
> <Synonyms>
3-Methylguanine

> <Source_Id>
HMDB01566

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylguanine

> <Canonical_Smiles>
CN1C(=NC(=O)c2[nH]cnc12)N

> <MMDid>
12496

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    2.1560   -0.5400    0.0000 O   0  0
    2.8710    0.6980    0.0000 O   0  0
    6.4430   -0.5400    0.0000 C   0  0
    5.7290   -0.1270    0.0000 C   0  0
    7.1580   -0.1270    0.0000 C   0  0
    5.0140   -0.5400    0.0000 C   0  0
    7.8720   -0.5400    0.0000 C   0  0
    4.3000   -0.1270    0.0000 C   0  0
    3.5850   -0.5400    0.0000 C   0  0
    2.8710   -0.1270    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
trans-2-Octenoic acid
trans-Oct-2-enoic acid
LMFA01030018

> <Source_Id>
HMDB01568
HMDB10723
LMFA01030018

> <Source>
HMDB
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-2-Octenoic acid

> <Canonical_Smiles>
CCCCC\C=C\C(=O)O

> <MMDid>
12497

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    6.0610   -8.1130    0.0000 C   0  0
    9.0210   -7.3520    0.0000 C   0  0
    7.2980   -7.3990    0.0000 C   0  0
   10.5200   -5.8590    0.0000 C   0  0
    6.4730   -7.3990    0.0000 C   0  0
    9.8050   -7.0970    0.0000 C   0  0
    9.8050   -6.2720    0.0000 C   0  0
    8.5360   -6.6840    0.0000 C   0  0  2  0  0  0
    6.0610   -6.6840    0.0000 C   0  0
    7.2980   -5.9700    0.0000 C   0  0
    6.4730   -5.9700    0.0000 N   0  0
    7.7110   -6.6840    0.0000 N   0  0
    5.2360   -6.6840    0.0000 O   0  0
    7.7110   -5.2550    0.0000 O   0  0
   12.0470   -6.9530    0.0000 O   0  0
   11.5160   -7.8720    0.0000 O   0  0
   11.2340   -6.2720    0.0000 O   0  0
    9.0210   -6.0170    0.0000 O   0  0
   10.5200   -7.5090    0.0000 O   0  0
   11.2340   -7.0970    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  2  8  1  0
  3  5  2  0
  3 12  1  0
  4  7  1  0
  4 17  1  0
  5  9  1  0
  6  7  1  0
  6 19  1  0
  7 18  1  0
  8 12  1  6
  8 18  1  0
  9 11  1  0
  9 13  2  0
 10 11  1  0
 10 12  1  0
 10 14  2  0
 15 20  1  0
 16 20  2  0
 17 20  1  0
 19 20  1  0
M  END
> <Synonyms>
Thymidine 3',5'-cyclic monophosphate

> <Source_Id>
HMDB01570

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thymidine 3',5'-cyclic monophosphate

> <Canonical_Smiles>
CC1=CN([C@H]2CC3OP(=O)(O)OCC3O2)C(=O)NC1=O

> <MMDid>
12498

> <Molecular_Formula>
C10H13N2O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.04604

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    8.2000   -4.8750    0.0000 C   0  0
    7.4850   -5.2880    0.0000 O   0  0
    8.2000   -4.0500    0.0000 O   0  0
    8.9140   -5.2880    0.0000 C   0  0
    9.6290   -4.8750    0.0000 C   0  0
   11.0580   -4.8750    0.0000 C   0  0
   10.3430   -5.2880    0.0000 C   0  0
   11.7720   -5.2880    0.0000 C   0  0
    8.9140   -6.1130    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  9  1  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Synonyms>
2-Hydroxycaproic acid
LMFA01050011

> <Source_Id>
HMDB01624
LMFA01050011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxycaproic acid

> <Canonical_Smiles>
CCCCC(O)C(=O)O

> <MMDid>
12499

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    0.7290    0.0880    0.0000 O   0  0
    1.4440    0.5000    0.0000 C   0  0
    2.8730    0.5000    0.0000 C   0  0  1  0  0  0
    2.8730    1.3250    0.0000 O   0  0
    3.5870    0.0880    0.0000 C   0  0  2  0  0  0
    3.5870   -0.7370    0.0000 O   0  0
    4.3020    0.5000    0.0000 C   0  0
    5.0160    0.0880    0.0000 O   0  0
    2.1580    0.0880    0.0000 C   0  0
    2.1580   -0.7370    0.0000 O   0  0
  1  2  1  0
  2  9  1  0
  3  4  1  1
  3  5  1  0
  3  9  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9 10  2  0
M  END
> <Synonyms>
D-Xylulose
L-Xylulose
D-Xylulose

> <Source_Id>
HMDB01644
C00312
M_xylu_DASH_D_c

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Xylulose

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)C(=O)CO

> <MMDid>
12500

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   12.4950   -4.2790    0.0000 O   0  0
   11.7800   -4.6910    0.0000 C   0  0
   11.0660   -4.2790    0.0000 C   0  0
   10.3510   -4.6910    0.0000 C   0  0
   10.3510   -5.5160    0.0000 O   0  0
    9.6370   -4.2790    0.0000 O   0  0
   11.0660   -3.4540    0.0000 N   0  0
   13.2090   -4.6910    0.0000 P   0  0
   12.7970   -5.4060    0.0000 O   0  0
   13.6220   -3.9770    0.0000 O   0  0
   13.9240   -5.1040    0.0000 O   0  0
  1  2  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  4  6  2  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <Synonyms>
DL-O-Phosphoserine
3-phospho-serine
Phosphonoserine

> <Source_Id>
HMDB01721
3-P-SERINE
DB04522

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
DL-O-Phosphoserine

> <Canonical_Smiles>
NC(COP(=O)(O)O)C(=O)O

> <MMDid>
12501

> <Molecular_Formula>
C3H8NO6P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.008926

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   18.2530   -6.9160    0.0000 N   0  0
   17.4460   -7.0870    0.0000 C   0  0
   17.0340   -6.3730    0.0000 C   0  0
   17.5860   -5.7600    0.0000 N   0  0
   18.3390   -6.0950    0.0000 C   0  0
   16.2080   -6.3730    0.0000 C   0  0
   17.0340   -7.8020    0.0000 N   0  0
   15.7960   -7.0870    0.0000 N   0  0
   16.2080   -7.8020    0.0000 C   0  0
   15.6560   -5.7600    0.0000 N   0  0
   18.8660   -7.4680    0.0000 C   0  0  2  0  0  0
   19.5340   -8.6240    0.0000 C   0  0  1  0  0  0
   18.7800   -8.2880    0.0000 O   0  0
   20.0860   -8.0110    0.0000 C   0  0  2  0  0  0
   19.6730   -7.2960    0.0000 C   0  0
   20.9060   -8.0970    0.0000 O   0  0
   19.7050   -9.4310    0.0000 C   0  0
   20.4900   -9.6860    0.0000 O   0  0
   14.9890   -6.9160    0.0000 C   0  0
   14.9030   -6.0950    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
 11  1  1  1
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  6  8  1  0
  6 10  2  0
  7  9  2  0
  8  9  1  0
  8 19  1  0
 10 20  1  0
 11 13  1  0
 11 15  1  0
 12 13  1  0
 12 14  1  0
 12 17  1  1
 14 15  1  0
 14 16  1  6
 17 18  1  0
 19 20  2  0
M  END
> <Synonyms>
Ethenodeoxyadenosine

> <Source_Id>
HMDB01786

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethenodeoxyadenosine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c2ncn4ccnc34

> <MMDid>
12502

> <Molecular_Formula>
C12H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.10184

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    4.6080   -4.6640    0.0000 N   0  0
    5.3230   -3.4270    0.0000 N   0  0
    6.0370   -4.6640    0.0000 C   0  0
    6.0370   -3.8400    0.0000 C   0  0
    5.3230   -5.0770    0.0000 C   0  0
    4.6080   -3.8400    0.0000 C   0  0
    6.7520   -5.0770    0.0000 N   0  0
   11.7530   -6.3140    0.0000 C   0  0
    6.7520   -3.4270    0.0000 N   0  0
   12.4670   -5.9020    0.0000 N   0  0
   13.1820   -7.1400    0.0000 C   0  0
   13.1820   -6.3140    0.0000 C   0  0
   11.0380   -5.9020    0.0000 C   0  0
    7.4660   -4.6640    0.0000 C   0  0
   15.3250   -5.9020    0.0000 C   0  0
   11.7530   -7.1400    0.0000 O   0  0
   13.8960   -7.5520    0.0000 O   0  0
    8.8950   -4.6640    0.0000 N   0  0
   15.3250   -5.0770    0.0000 O   0  0
    5.3230   -5.9020    0.0000 N   0  0
    7.4660   -3.8400    0.0000 C   0  0
    3.8940   -3.4270    0.0000 N   0  0
   13.8960   -5.9020    0.0000 C   0  0
   11.0380   -5.0770    0.0000 C   0  0
   10.3240   -6.3140    0.0000 C   0  0
    8.1800   -5.0770    0.0000 C   0  0
    9.6090   -5.0770    0.0000 C   0  0
   14.6110   -6.3140    0.0000 C   0  0
   12.4670   -7.5520    0.0000 O   0  0
   16.0400   -6.3140    0.0000 O   0  0
    9.6090   -5.9020    0.0000 C   0  0
   10.3240   -4.6640    0.0000 C   0  0
  1  5  2  0
  1  6  1  0
  2  4  1  0
  2  6  2  0
  3  4  2  0
  3  5  1  0
  3  7  1  0
  4  9  1  0
  5 20  1  0
  6 22  1  0
  7 14  2  0
  8 10  1  0
  8 13  1  0
  8 16  2  0
  9 21  2  0
 10 12  1  0
 11 12  1  0
 11 17  2  0
 11 29  1  0
 12 23  1  0
 13 24  2  0
 13 25  1  0
 14 21  1  0
 14 26  1  0
 15 19  2  0
 15 28  1  0
 15 30  1  0
 18 26  1  0
 18 27  1  0
 23 28  1  0
 24 32  1  0
 25 31  2  0
 27 31  1  0
 27 32  2  0
M  END
> <Synonyms>
Aminopterin

> <Source_Id>
HMDB01833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Aminopterin

> <Canonical_Smiles>
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2n1

> <MMDid>
12503

> <Molecular_Formula>
C19H20N8O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.155667

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    7.6500   -5.1470    0.0000 C   0  0
    8.0630   -4.4320    0.0000 N   0  0
    8.0630   -5.8610    0.0000 N   0  0
    6.8260   -5.1470    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  END
> <Synonyms>
Guanidine
Guanidine

> <Source_Id>
HMDB01842
DB00536

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Guanidine

> <Canonical_Smiles>
NC(=N)N

> <MMDid>
12504

> <Molecular_Formula>
CH5N3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.048347

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    4.8030   -1.3480    0.0000 O   0  0
    5.5180   -0.1100    0.0000 O   0  0
    7.6610   -2.1730    0.0000 O   0  0
    6.9470   -0.9350    0.0000 N   0  0
    6.2320   -1.3480    0.0000 C   0  0
    5.5180   -0.9350    0.0000 C   0  0
    7.6610   -1.3480    0.0000 C   0  0
    8.3760   -0.9350    0.0000 C   0  0
    9.0900   -1.3480    0.0000 C   0  0
  1  6  1  0
  2  6  2  0
  3  7  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Synonyms>
N-Acryloylglycine

> <Source_Id>
HMDB01843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acryloylglycine

> <Canonical_Smiles>
OC(=O)CNC(=O)C=C

> <MMDid>
12505

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    5.9750    0.0240    0.0000 O   0  0
    3.1170   -0.8010    0.0000 O   0  0
    5.2600    1.2610    0.0000 O   0  0
    2.4020    0.4360    0.0000 O   0  0
    4.5460    0.0240    0.0000 C   0  0
    3.8310    0.4360    0.0000 C   0  0
    4.5460   -0.8010    0.0000 C   0  0
    5.2600    0.4360    0.0000 C   0  0
    3.1170    0.0240    0.0000 C   0  0
  1  8  1  0
  2  9  1  0
  3  8  2  0
  4  9  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
M  END
> <Synonyms>
Methylsuccinic acid
methylsuccinate

> <Source_Id>
HMDB01844
CPD-2461

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Methylsuccinic acid

> <Canonical_Smiles>
CC(CC(=O)O)C(=O)O

> <MMDid>
12506

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
   12.0210    4.0860    0.0000 O   0  0
    9.8770    2.8480    0.0000 O   0  0
   13.4500    4.0860    0.0000 O   0  0
   10.5920    1.6110    0.0000 O   0  0
   14.1640    3.6730    0.0000 O   0  0
   18.4510   -1.2770    0.0000 O   0  0
   13.4500    2.4360    0.0000 N   0  0
   17.0220    1.1980    0.0000 N   0  0
   21.3090   -1.2770    0.0000 N   0  0
   19.8800    1.1980    0.0000 N   0  0
   18.4510    0.3730    0.0000 N   0  0
   20.5940   -0.0390    0.0000 N   0  0
   19.8800   -1.2770    0.0000 N   0  0
   12.7350    2.8480    0.0000 C   0  0
   12.0210    2.4360    0.0000 C   0  0
   17.7360    1.6110    0.0000 C   0  0
   11.3060    2.8480    0.0000 C   0  0
   18.4510    1.1980    0.0000 C   0  0
   19.1650    1.6110    0.0000 C   0  0
   12.7350    3.6730    0.0000 C   0  0
   10.5920    2.4360    0.0000 C   0  0
   14.1640    2.8480    0.0000 C   0  0
   20.5940   -0.8640    0.0000 C   0  0
   19.8800    0.3730    0.0000 C   0  0
   19.1650   -0.8640    0.0000 C   0  0
   16.3070    1.6110    0.0000 C   0  0
   19.1650   -0.0390    0.0000 C   0  0
   14.8780    2.4360    0.0000 C   0  0
   15.5930    1.1980    0.0000 C   0  0
   16.3070    2.4360    0.0000 C   0  0
   14.8780    1.6110    0.0000 C   0  0
   15.5930    2.8480    0.0000 C   0  0
  1 20  1  0
  2 21  1  0
  3 20  2  0
  4 21  2  0
  5 22  2  0
  6 25  2  0
  7 14  1  0
  7 22  1  0
  8 16  1  0
  8 26  1  0
  9 23  1  0
 10 19  1  0
 10 24  1  0
 11 18  1  0
 11 27  1  0
 12 23  1  0
 12 24  1  0
 13 23  2  0
 13 25  1  0
 14 15  1  0
 14 20  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 19  1  0
 22 28  1  0
 24 27  2  0
 25 27  1  0
 26 29  2  0
 26 30  1  0
 28 31  2  0
 28 32  1  0
 29 31  1  0
 30 32  2  0
M  END
> <Synonyms>
Tetrahydrofolic acid

> <Source_Id>
HMDB01846

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrofolic acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2)N1

> <MMDid>
12507

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   -2.2830   -0.4220    0.0000 O   0  0
   -1.5690    0.8150    0.0000 O   0  0
    2.7180    0.8150    0.0000 C   0  0
    3.4330    1.2280    0.0000 C   0  0
    5.3920    1.8600    0.0000 C   0  0
    4.3310    1.8600    0.0000 C   0  0
    2.0040    2.0530    0.0000 C   0  0
    0.5750   -0.4220    0.0000 C   0  0
    3.4330   -0.4220    0.0000 C   0  0
    4.8620    1.2280    0.0000 C   0  0
    5.5760    0.8150    0.0000 C   0  0
    5.5760   -0.0100    0.0000 C   0  0
    4.8620   -0.4220    0.0000 C   0  0
   -1.5690   -0.0100    0.0000 C   0  0
    2.0040    1.2280    0.0000 C   0  0
   -0.1400   -0.0100    0.0000 C   0  0
   -0.8540   -0.4220    0.0000 C   0  0
    1.2890    0.8150    0.0000 C   0  0
   -0.1400    0.8150    0.0000 C   0  0
    0.5750    1.2280    0.0000 C   0  0
    4.1470    0.8150    0.0000 C   0  0
    4.1470   -0.0100    0.0000 C   0  0
  1 14  1  0
  2 14  2  0
  3  4  1  0
  3 15  1  0
  4 21  1  0
  5 10  1  0
  6 10  1  0
  7 15  1  0
  8 16  1  0
  9 22  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 13 22  1  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 16 19  1  0
 18 20  1  0
 19 20  2  0
 21 22  2  0
M  END
> <Synonyms>
Retinoic acid

> <Source_Id>
HMDB01852

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Retinoic acid

> <Canonical_Smiles>
C\C(=C/C=C\C(=C/C(=O)O)\C)\CCC1=C(C)CCCC1(C)C

> <MMDid>
12508

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Te  0  0
M  END
> <Synonyms>
Tellurium

> <Source_Id>
HMDB01854

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tellurium

> <Canonical_Smiles>
[Te]

> <MMDid>
12509

> <Molecular_Formula>
Te

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
1

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.90402

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   15.4750   -7.3870    0.0000 C   0  0
   15.4750   -8.2120    0.0000 C   0  0
   14.7610   -8.6250    0.0000 C   0  0
   14.0460   -8.2120    0.0000 C   0  0
   14.0460   -7.3870    0.0000 C   0  0
   14.7610   -6.9750    0.0000 C   0  0
   13.2620   -8.4670    0.0000 C   0  0
   12.7770   -7.8000    0.0000 C   0  0
   13.2620   -7.1320    0.0000 N   0  0
   16.1900   -8.6250    0.0000 O   0  0
   13.0070   -9.2520    0.0000 C   0  0
   13.5590   -9.8650    0.0000 C   0  0
   13.3040  -10.6490    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2 10  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Synonyms>
5-Hydroxytryptophol
5-hydroxytryptophol

> <Source_Id>
HMDB01855
CE1918

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxytryptophol

> <Canonical_Smiles>
OCCc1c[nH]c2ccc(O)cc12

> <MMDid>
12510

> <Molecular_Formula>
C10H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.078979

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    6.6260   -0.0400    0.0000 O   0  0
    2.3880    0.7850    0.0000 O   0  0
    5.1970    2.4350    0.0000 O   0  0
    5.9110    1.1980    0.0000 N   0  0
    5.1970   -0.0400    0.0000 N   0  0
    3.6980    0.1180    0.0000 N   0  0
    3.6980    1.4530    0.0000 N   0  0
    6.6260    1.6100    0.0000 C   0  0
    5.1970   -0.8650    0.0000 C   0  0
    5.9110    0.3730    0.0000 C   0  0
    3.2130    0.7850    0.0000 C   0  0
    5.1970    1.6100    0.0000 C   0  0
    4.4820    0.3730    0.0000 C   0  0
    4.4820    1.1980    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 12  2  0
  4  8  1  0
  4 10  1  0
  4 12  1  0
  5  9  1  0
  5 10  1  0
  5 13  1  0
  6 11  1  0
  6 13  1  0
  7 11  1  0
  7 14  1  0
 12 14  1  0
 13 14  2  0
M  END
> <Synonyms>
1,3-Dimethyluric acid

> <Source_Id>
HMDB01857

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,3-Dimethyluric acid

> <Canonical_Smiles>
CN1C(=O)N(C)C2=C(NC(=O)N2)C1=O

> <MMDid>
12511

> <Molecular_Formula>
C7H8N4O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.059641

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    4.4780    0.9820    0.0000 O   0  0
    3.2400    1.6970    0.0000 O   0  0
    2.4160    0.2680    0.0000 C   0  0
    2.0030    0.9820    0.0000 C   0  0
    3.6530    0.9820    0.0000 C   0  0
    3.2400    0.2680    0.0000 C   0  0
    3.6530   -0.4460    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  4  1  0
  3  6  1  0
  5  6  1  0
  6  7  2  0
M  END
> <Synonyms>
2-Ethylacrylic acid
LMFA01020111

> <Source_Id>
HMDB01862
LMFA01020111

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Ethylacrylic acid

> <Canonical_Smiles>
CCC(=C)C(=O)O

> <MMDid>
12512

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   16.3690   -5.1000    0.0000 O   0  0
   17.0840   -3.0380    0.0000 O   0  0
   17.7980   -4.2760    0.0000 O   0  0
   15.6550   -3.8630    0.0000 C   0  0
   14.9400   -4.2760    0.0000 C   0  0
   16.3690   -4.2760    0.0000 C   0  0
   14.2260   -3.8630    0.0000 C   0  0
   17.0840   -3.8630    0.0000 C   0  0
  1  6  1  0
  2  8  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
2-Hydroxyvaleric acid
LMFA01050007

> <Source_Id>
HMDB01863
LMFA01050007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyvaleric acid

> <Canonical_Smiles>
CCCC(O)C(=O)O

> <MMDid>
12513

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.9510    1.6490    0.0000 O   0  0
    1.6660    0.4120    0.0000 O   0  0
    3.8090    2.4740    0.0000 O   0  0
    3.0950    1.2360    0.0000 N   0  0
    6.6670   -0.0010    0.0000 N   0  0
    2.3800    1.6490    0.0000 C   0  0
    1.6660    1.2360    0.0000 C   0  0
    3.8090    1.6490    0.0000 C   0  0
    5.9520    0.4120    0.0000 C   0  0
    4.5240    1.2360    0.0000 C   0  0
    5.2380   -0.0010    0.0000 C   0  0
    5.9520    1.2360    0.0000 C   0  0
    5.2380    1.6490    0.0000 C   0  0
    4.5240    0.4120    0.0000 C   0  0
  1  7  1  0
  2  7  2  0
  3  8  2  0
  4  6  1  0
  4  8  1  0
  5  9  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  2  0
 10 14  1  0
 11 14  2  0
 12 13  1  0
M  END
> <Synonyms>
4-Aminohippuric acid
Aminohippuric acid (USP)
 p-Aminohippuric acid
Aminohippurate

> <Source_Id>
HMDB01867
D06890
DB00345

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
4-Aminohippuric acid

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)NCC(=O)O

> <MMDid>
12514

> <Molecular_Formula>
C9H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.069143

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    3.8930   -2.3360    0.0000 O   0  0
    6.0360   -0.2740    0.0000 O   0  0
    3.8930    0.9640    0.0000 O   0  0
    5.3220    0.9640    0.0000 O   0  0
    3.1780   -2.7480    0.0000 C   0  0
    5.3220    0.1390    0.0000 C   0  0
    3.8930    0.1390    0.0000 C   0  0
    3.8930   -1.5110    0.0000 C   0  0
    4.6070   -0.2740    0.0000 C   0  0
    4.6070   -1.0980    0.0000 C   0  0
    3.1780   -0.2740    0.0000 C   0  0
    3.1780   -1.0980    0.0000 C   0  0
  1  5  1  0
  1  8  1  0
  2  6  1  0
  3  7  1  0
  4  6  2  0
  6  9  1  0
  7  9  2  0
  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 10  1  0
 11 12  2  0
M  END
> <Synonyms>
5-Methoxysalicylic acid

> <Source_Id>
HMDB01868

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methoxysalicylic acid

> <Canonical_Smiles>
COc1ccc(O)c(c1)C(=O)O

> <MMDid>
12515

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    4.5090   -1.9920    0.0000 S   0  0
    4.5090    2.1330    0.0000 O   0  0
    3.7950   -1.5800    0.0000 O   0  0
    5.2240   -0.7540    0.0000 O   0  0
    4.0970   -2.7060    0.0000 O   0  0
    5.2240   -2.4040    0.0000 O   0  0
    4.9220   -1.2780    0.0000 O   0  0
    3.0800    2.9580    0.0000 N   0  0
    3.7950    1.7200    0.0000 C   0  0  2  0  0  0
    3.7950    0.8960    0.0000 C   0  0
    3.0800    2.1330    0.0000 C   0  0
    4.5090    0.4830    0.0000 C   0  0
    3.0800    0.4830    0.0000 C   0  0
    4.5090   -0.3420    0.0000 C   0  0
    3.7950   -0.7540    0.0000 C   0  0
    3.0800   -0.3420    0.0000 C   0  0
    2.3660    3.3700    0.0000 C   0  0
  1  3  1  0
  1  5  1  0
  1  6  2  0
  1  7  2  0
  9  2  1  6
  3 15  1  0
  4 14  1  0
  8 11  1  0
  8 17  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 16  2  0
 14 15  2  0
 15 16  1  0
M  END
> <Synonyms>
Epinephrine sulfate

> <Source_Id>
HMDB01876

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Epinephrine sulfate

> <Canonical_Smiles>
CNC[C@H](O)c1ccc(OS(=O)(=O)O)c(O)c1

> <MMDid>
12516

> <Molecular_Formula>
C9H13NO6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.04636

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.6040   -7.1400    0.0000 C   0  0
   11.3190   -6.7280    0.0000 C   0  0
   12.0330   -7.1400    0.0000 C   0  0
   12.7480   -6.7280    0.0000 C   0  0
   13.4620   -7.1400    0.0000 C   0  0
   14.1770   -6.7280    0.0000 C   0  0
   14.8910   -7.1400    0.0000 C   0  0
   12.7480   -5.9030    0.0000 C   0  0
   13.4620   -5.4900    0.0000 O   0  0
   12.0330   -5.4900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
Valproic acid
Valproic acid (USP)
 Depakene (TN)
Valproic Acid

> <Source_Id>
HMDB01877
D00399
DB00313

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Valproic acid

> <Canonical_Smiles>
CCCC(CCC)C(=O)O

> <MMDid>
12517

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -1.6920    4.1330    0.0000 O   0  0
   -0.9780    3.7200    0.0000 C   0  0
   -0.2630    4.1330    0.0000 O   0  0
   -0.9780    2.8950    0.0000 C   0  0
   -0.2630    2.4830    0.0000 C   0  0
   -1.6920    2.4830    0.0000 N   0  0
   -0.2630    1.6580    0.0000 C   0  0
    0.4510    1.2450    0.0000 C   0  0
    0.4510    0.4200    0.0000 C   0  0
   -0.2630    0.0080    0.0000 C   0  0
   -0.9780    0.4200    0.0000 C   0  0
   -0.9780    1.2450    0.0000 C   0  0
   -0.2630   -0.8170    0.0000 O   0  0
    1.1660    0.0080    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
M  END
> <Synonyms>
3-Chlorotyrosine

> <Source_Id>
HMDB01885

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Chlorotyrosine

> <Canonical_Smiles>
NC(Cc1ccc(O)c(Cl)c1)C(=O)O

> <MMDid>
12518

> <Molecular_Formula>
C9H10ClNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.03492171

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    3.7520    1.3270    0.0000 S   0  0
    3.0370    0.0890    0.0000 O   0  0
    3.7520   -1.1480    0.0000 O   0  0
    5.8950    0.9140    0.0000 O   0  0
    5.1810   -0.3230    0.0000 N   0  0
    4.4660    0.0890    0.0000 C   0  0  1  0  0  0
    4.4660    0.9140    0.0000 C   0  0
    6.6100   -0.3230    0.0000 C   0  0
    3.7520   -0.3230    0.0000 C   0  0
    5.8950    0.0890    0.0000 C   0  0
  1  7  1  0
  2  9  1  0
  3  9  2  0
  4 10  2  0
  6  5  1  6
  5 10  1  0
  6  7  1  0
  6  9  1  0
  8 10  1  0
M  END
> <Synonyms>
Acetylcysteine
Acetylcysteine
RK-0202

> <Source_Id>
HMDB01890
DB06151
DB05436

> <Source>
HMDB
DrugBank
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Acetylcysteine

> <Canonical_Smiles>
CC(=O)N[C@@H](CS)C(=O)O

> <MMDid>
12519

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    5.0350   -1.9780    0.0000 O   0  0
    5.7490   -0.7400    0.0000 O   0  0
    3.6060    1.3220    0.0000 N   0  0
    5.0350   -1.1530    0.0000 C   0  0
    3.6060    0.4970    0.0000 C   0  0
    4.3200   -0.7400    0.0000 C   0  0
    4.3200    0.0850    0.0000 C   0  0
    2.8920    0.0850    0.0000 C   0  0
    3.6060   -1.1530    0.0000 C   0  0
    2.8920   -0.7400    0.0000 C   0  0
  1  4  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  7  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
m-Aminobenzoic acid
Gabaculine

> <Source_Id>
HMDB01891
DB02054

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
m-Aminobenzoic acid

> <Canonical_Smiles>
Nc1cccc(c1)C(=O)O

> <MMDid>
12520

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   14.3860   -7.5560    0.0000 C   0  0
   14.3860   -8.3800    0.0000 C   0  0
   13.6720   -8.7930    0.0000 C   0  0
   12.9570   -8.3800    0.0000 C   0  0
   12.9570   -7.5560    0.0000 C   0  0
   13.6720   -7.1430    0.0000 C   0  0
   12.1730   -8.6360    0.0000 N   0  0
   11.6880   -7.9680    0.0000 C   0  0
   12.1730   -7.3010    0.0000 C   0  0
   11.9180   -6.5160    0.0000 C   0  0
   11.1110   -6.3440    0.0000 C   0  0
   10.8560   -5.5600    0.0000 O   0  0
   15.1010   -7.1430    0.0000 O   0  0
   15.1010   -6.3180    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1 13  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
M  END
> <Synonyms>
5-Methoxytryptophol
5-methoxytryptophol

> <Source_Id>
HMDB01896
CE6205

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Methoxytryptophol

> <Canonical_Smiles>
COc1ccc2[nH]cc(CCO)c2c1

> <MMDid>
12521

> <Molecular_Formula>
C11H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.094629

$$$$

  SciTegic01210910592D

 95 98  0  0  1  0            999 V2000
   28.3920    3.4480    0.0000 N   0  0
   29.2130    3.3610    0.0000 C   0  0  2  0  0  0
   27.6780    3.0350    0.0000 C   0  0
   28.2210    4.2540    0.0000 C   0  0
   29.8260    2.8090    0.0000 C   0  0
   29.5480    4.1150    0.0000 C   0  0
   27.4230    2.2500    0.0000 C   0  0  1  0  0  0
   26.8710    3.2060    0.0000 O   0  0
   28.9350    4.6670    0.0000 C   0  0
   30.1610    2.0560    0.0000 N   0  0
   30.3110    3.4770    0.0000 O   0  0
   26.6160    2.0790    0.0000 N   0  0
   27.9750    1.6370    0.0000 C   0  0
   30.1610    1.2310    0.0000 C   0  0  1  0  0  0
   26.0640    2.6920    0.0000 C   0  0
   28.7820    1.8090    0.0000 C   0  0
   29.4470    0.8180    0.0000 C   0  0
   30.8760    0.8180    0.0000 C   0  0
   26.3190    3.4770    0.0000 C   0  0  2  0  0  0
   25.3100    3.0280    0.0000 O   0  0
   29.3340    1.1960    0.0000 C   0  0
   28.7320    1.2310    0.0000 N   0  0
   29.4470   -0.0070    0.0000 O   0  0
   31.5900    1.2310    0.0000 C   0  0
   25.8340    4.1440    0.0000 N   0  0
   27.1030    3.7320    0.0000 C   0  0
   30.0880    0.8600    0.0000 C   0  0
   28.0180    0.8180    0.0000 C   0  0  2  0  0  0
   32.3050    0.8180    0.0000 C   0  0
   26.3190    4.8120    0.0000 C   0  0
   25.0090    4.1440    0.0000 C   0  0
   27.1030    4.5560    0.0000 C   0  0
   30.1740    0.0400    0.0000 N   0  0
   27.3040    1.2310    0.0000 C   0  0
   28.0180   -0.0070    0.0000 C   0  0
   33.0190    1.2310    0.0000 N   0  0
   32.3050   -0.0070    0.0000 O   0  0
   24.5960    4.8580    0.0000 C   0  0  2  0  0  0
   24.1880    4.0580    0.0000 O   0  0
   26.5890    0.8180    0.0000 N   0  0
   27.0490    2.0150    0.0000 O   0  0
   27.3040   -0.4190    0.0000 C   0  0
   23.7710    4.8580    0.0000 C   0  0
   25.0090    5.5730    0.0000 N   0  0
   25.8750    1.2310    0.0000 C   0  0  2  0  0  0
   27.3040   -1.2440    0.0000 C   0  0
   23.3590    5.5730    0.0000 C   0  0
   25.8750    2.0560    0.0000 C   0  0
   25.1600    0.8180    0.0000 C   0  0
   28.0180   -1.6570    0.0000 N   0  0
   26.5890   -1.6570    0.0000 O   0  0
   22.5340    5.5730    0.0000 C   0  0
   25.1600    2.4680    0.0000 C   0  0
   24.4460    1.2310    0.0000 N   0  0
   25.1600   -0.0070    0.0000 O   0  0
   22.1210    6.2870    0.0000 N   0  0
   24.4460    2.0560    0.0000 C   0  0
   25.1600    3.2930    0.0000 C   0  0
   23.7310    0.8180    0.0000 C   0  0  2  0  0  0
   21.2960    6.2870    0.0000 C   0  0
   23.7310    2.4680    0.0000 C   0  0
   24.4460    3.7060    0.0000 C   0  0
   23.7310   -0.0070    0.0000 C   0  0
   23.0170    1.2310    0.0000 C   0  0
   20.8840    5.5730    0.0000 N   0  0
   20.8840    7.0020    0.0000 N   0  0
   23.7310    3.2930    0.0000 C   0  0
   23.0170   -0.4190    0.0000 C   0  0
   22.3020    0.8180    0.0000 N   0  0
   23.0170    2.0560    0.0000 O   0  0
   23.0170   -1.2440    0.0000 C   0  0
   22.3020   -0.0070    0.0000 C   0  0
   21.5880    1.2310    0.0000 C   0  0
   22.3020   -1.6570    0.0000 C   0  0
   21.5880   -0.4190    0.0000 C   0  0
   20.8730    0.8180    0.0000 C   0  0
   21.5880   -1.2440    0.0000 C   0  0
   20.1590    1.2310    0.0000 N   0  0
   20.8730   -0.0070    0.0000 O   0  0
   19.4440    0.8180    0.0000 C   0  0  1  0  0  0
   18.7300    1.2310    0.0000 C   0  0
   19.4440   -0.0070    0.0000 C   0  0
   18.0150    0.8180    0.0000 N   0  0
   18.7300    2.0560    0.0000 O   0  0
   20.1590   -0.4190    0.0000 C   0  0
   17.3010    1.2310    0.0000 C   0  0  1  0  0  0
   20.9790   -0.5060    0.0000 C   0  0
   20.1590   -1.2440    0.0000 C   0  0
   16.5860    0.8180    0.0000 C   0  0
   17.3010    2.0560    0.0000 C   0  0
   15.8720    1.2310    0.0000 C   0  0
   16.5860    2.4680    0.0000 N   0  0
   18.0150    2.4680    0.0000 O   0  0
   15.1580    0.8180    0.0000 S   0  0
   14.4430    1.2310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6  9  1  0
  7 12  1  6
  7 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  6
 19 15  1  6
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  1  0
 21 27  1  0
 28 22  1  1
 24 29  1  0
 25 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 28 35  1  0
 29 36  1  0
 29 37  2  0
 30 32  1  0
 31 38  1  0
 31 39  2  0
 34 40  1  0
 34 41  2  0
 35 42  1  0
 38 43  1  0
 38 44  1  6
 45 40  1  1
 42 46  1  0
 43 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 46 51  2  0
 47 52  1  0
 48 53  1  0
 49 54  1  0
 49 55  2  0
 52 56  1  0
 53 57  2  0
 53 58  1  0
 59 54  1  6
 56 60  1  0
 57 61  1  0
 58 62  2  0
 59 63  1  0
 59 64  1  0
 60 65  1  0
 60 66  2  0
 61 67  2  0
 62 67  1  0
 63 68  1  0
 64 69  1  0
 64 70  2  0
 68 71  2  0
 68 72  1  0
 69 73  1  0
 71 74  1  0
 72 75  2  0
 73 76  1  0
 74 77  2  0
 75 77  1  0
 76 78  1  0
 76 79  2  0
 80 78  1  6
 80 81  1  0
 80 82  1  0
 81 83  1  0
 81 84  2  0
 82 85  1  0
 86 83  1  1
 85 87  1  0
 85 88  1  0
 86 89  1  0
 86 90  1  0
 89 91  1  0
 90 92  1  0
 90 93  2  0
 91 94  1  0
 94 95  1  0
M  END
> <Synonyms>
Substance P

> <Source_Id>
HMDB01897

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Substance P

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]4CCCN4C(=O)[C@@H](N)CCCNC(=N
)N)C(=O)N

> <MMDid>
12522

> <Molecular_Formula>
C63H98N18O13S

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
18

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.728148

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
   -0.2830    0.7580    0.0000 C   0  0  2  0  0  0
    0.3840    0.2730    0.0000 C   0  0  2  0  0  0
    0.1290   -0.5120    0.0000 C   0  0  2  0  0  0
   -0.6960   -0.5120    0.0000 C   0  0
   -0.9500    0.2730    0.0000 O   0  0
   -1.1800   -1.1790    0.0000 O   0  0
    1.1690    0.5280    0.0000 O   0  0
    0.6140   -1.1790    0.0000 O   0  0
   -0.2830    1.5830    0.0000 C   0  0
   -0.9980    1.9950    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  9  1  6
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3  8  1  1
  4  5  1  0
  4  6  2  0
  9 10  1  0
M  END
> <Synonyms>
Ribonolactone

> <Source_Id>
HMDB01900

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ribonolactone

> <Canonical_Smiles>
OC[C@H]1OC(=O)[C@H](O)[C@@H]1O

> <MMDid>
12523

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910592D

 50 52  0  0  1  0            999 V2000
    5.3510   -5.9240    0.0000 O   0  0
    8.9230   -8.8120    0.0000 O   0  0
   12.4950   -5.9240    0.0000 O   0  0
    3.2070   -7.1620    0.0000 O   0  0
    6.7800   -5.9240    0.0000 O   0  0
   10.3520   -8.8120    0.0000 O   0  0
   13.9240   -5.9240    0.0000 O   0  0
    3.9220   -8.3990    0.0000 O   0  0
    7.4940   -6.3370    0.0000 O   0  0
   11.0660   -8.3990    0.0000 O   0  0
   14.6390   -6.3370    0.0000 O   0  0
   18.9260  -11.2870    0.0000 O   0  0
    6.7800   -7.5740    0.0000 N   0  0
   10.3520   -7.1620    0.0000 N   0  0
   13.9240   -7.5740    0.0000 N   0  0
   17.4970   -8.8120    0.0000 N   0  0
   21.7840  -11.2870    0.0000 N   0  0
   21.0690  -10.0490    0.0000 N   0  0
   20.3540  -11.2870    0.0000 N   0  0
   18.9260   -9.6370    0.0000 N   0  0
   20.3540   -8.8120    0.0000 N   0  0
    6.0650   -7.1620    0.0000 C   0  0
    9.6380   -7.5740    0.0000 C   0  0
   13.2100   -7.1620    0.0000 C   0  0
    5.3510   -7.5740    0.0000 C   0  0
    8.9230   -7.1620    0.0000 C   0  0
   12.4950   -7.5740    0.0000 C   0  0
    4.6360   -7.1620    0.0000 C   0  0
    8.2080   -7.5740    0.0000 C   0  0
   11.7810   -7.1620    0.0000 C   0  0
   18.2110   -8.3990    0.0000 C   0  0
    6.0650   -6.3370    0.0000 C   0  0
    9.6380   -8.3990    0.0000 C   0  0
   13.2100   -6.3370    0.0000 C   0  0
    3.9220   -7.5740    0.0000 C   0  0
    7.4940   -7.1620    0.0000 C   0  0
   11.0660   -7.5740    0.0000 C   0  0
   14.6390   -7.1620    0.0000 C   0  0
   21.0690  -10.8740    0.0000 C   0  0
   19.6400  -10.8740    0.0000 C   0  0
   20.3540   -9.6370    0.0000 C   0  0
   18.9260   -8.8120    0.0000 C   0  0
   16.7820   -8.3990    0.0000 C   0  0
   19.6400  -10.0490    0.0000 C   0  0
   15.3530   -7.5740    0.0000 C   0  0
   19.6400   -8.3990    0.0000 C   0  0
   16.0680   -8.8120    0.0000 C   0  0
   16.7820   -7.5740    0.0000 C   0  0
   15.3530   -8.3990    0.0000 C   0  0
   16.0680   -7.1620    0.0000 C   0  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  5 32  2  0
  6 33  2  0
  7 34  2  0
  8 35  2  0
  9 36  2  0
 10 37  2  0
 11 38  2  0
 12 40  2  0
 13 22  1  0
 13 36  1  0
 14 23  1  0
 14 37  1  0
 15 24  1  0
 15 38  1  0
 16 31  1  0
 16 43  1  0
 17 39  1  0
 18 39  1  0
 18 41  1  0
 19 39  2  0
 19 40  1  0
 20 42  2  0
 20 44  1  0
 21 41  1  0
 21 46  2  0
 22 25  1  0
 22 32  1  0
 23 26  1  0
 23 33  1  0
 24 27  1  0
 24 34  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 35  1  0
 29 36  1  0
 30 37  1  0
 31 42  1  0
 38 45  1  0
 40 44  1  0
 41 44  2  0
 42 46  1  0
 43 47  2  0
 43 48  1  0
 45 49  2  0
 45 50  1  0
 47 49  1  0
 48 50  2  0
M  END
> <Synonyms>
Pteroyltriglutamic acid

> <Source_Id>
HMDB01902

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pteroyltriglutamic acid

> <Canonical_Smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cnc2N1

> <MMDid>
12524

> <Molecular_Formula>
C29H33N9O12

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.224871

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    6.0520   -1.5960    0.0000 O   0  0
    4.6230    0.8790    0.0000 O   0  0
    6.7670   -0.3580    0.0000 O   0  0
    6.7670   -2.8330    0.0000 O   0  0
    6.0520    0.8790    0.0000 O   0  5
    6.0520    0.0540    0.0000 N   0  3
    5.3380   -3.6580    0.0000 N   0  0
    5.3380   -2.8330    0.0000 C   0  0  1  0  0  0
    4.6230   -2.4210    0.0000 C   0  0
    6.0520   -2.4210    0.0000 C   0  0
    4.6230    0.0540    0.0000 C   0  0
    5.3380   -0.3580    0.0000 C   0  0
    4.6230   -1.5960    0.0000 C   0  0
    5.3380   -1.1830    0.0000 C   0  0
    3.9090   -0.3580    0.0000 C   0  0
    3.9090   -1.1830    0.0000 C   0  0
  1 10  1  0
  2 11  1  0
  3  6  2  0
  4 10  2  0
  5  6  1  0
  6 12  1  0
  8  7  1  1
  8  9  1  0
  8 10  1  0
  9 13  1  0
 11 12  2  0
 11 15  1  0
 12 14  1  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
M  CHG  2   5  -1   6   1
M  END
> <Synonyms>
3-Nitrotyrosine

> <Source_Id>
HMDB01904

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Nitrotyrosine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O

> <MMDid>
12525

> <Molecular_Formula>
C9H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.058973

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   14.8770   -7.0510    0.0000 O   0  0
   14.5740   -9.9400    0.0000 O   0  0
   17.2310   -5.7190    0.0000 O   0  0
   20.0890   -5.7190    0.0000 O   0  0
   18.0700   -8.2500    0.0000 O   0  0
   19.4680   -8.5470    0.0000 O   0  0
   15.8020   -8.1940    0.0000 C   0  0  2  0  0  0
   15.7160   -9.0140    0.0000 C   0  0  2  0  0  0
   15.0490   -7.8580    0.0000 C   0  0  1  0  0  0
   14.4970   -8.4710    0.0000 C   0  0
   14.9090   -9.1860    0.0000 C   0  0
   16.3290   -9.5660    0.0000 C   0  0
   16.5170   -7.7810    0.0000 C   0  0
   16.5170   -6.9560    0.0000 C   0  0
   16.1580  -10.3730    0.0000 C   0  0
   17.2310   -6.5440    0.0000 C   0  0  2  0  0  0
   17.9460   -6.9560    0.0000 C   0  0
   18.6600   -6.5440    0.0000 C   0  0
   16.7710  -10.9250    0.0000 C   0  0
   19.3750   -6.9560    0.0000 C   0  0
   17.5560  -10.6700    0.0000 C   0  0
   20.0890   -6.5440    0.0000 C   0  0  1  0  0  0
   17.7270   -9.8640    0.0000 C   0  0
   20.8040   -6.9560    0.0000 C   0  0
   18.5120   -9.6080    0.0000 C   0  0
   18.6830   -8.8020    0.0000 C   0  0
  9  1  1  1
  2 11  2  0
 16  3  1  1
  4 22  1  0
  5 26  1  0
  6 26  2  0
  7  8  1  0
  7  9  1  0
  7 13  1  6
  8 11  1  0
  8 12  1  1
  9 10  1  0
 10 11  1  0
 12 15  1  0
 13 14  2  0
 14 16  1  0
 15 19  2  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  6
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
Eganoprost
LMFA03010024

> <Source_Id>
HMDB01908
LMFA03010024

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Eganoprost

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
12526

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
   10.2920   -9.2320    0.0000 S   0  0
    9.8790   -5.6600    0.0000 O   0  0
   14.5300  -10.0570    0.0000 O   0  0
    9.8790   -9.9470    0.0000 O   0  0
   11.6020   -9.9000    0.0000 N   0  0
   11.6020   -8.5650    0.0000 N   0  0
   11.1170   -7.8030    0.0000 N   0  0
    9.8790   -8.5180    0.0000 C   0  0
   10.2920   -4.9460    0.0000 C   0  0
   15.2440   -9.6450    0.0000 C   0  0
    9.0540   -7.0890    0.0000 C   0  0
   11.5290   -5.6600    0.0000 C   0  0
   11.1170   -9.2320    0.0000 C   0  0
   10.2920   -7.8030    0.0000 C   0  0
   10.2920   -6.3740    0.0000 C   0  0
   13.8150   -9.6450    0.0000 C   0  0
   12.3860   -9.6450    0.0000 C   0  0
   12.3860   -8.8200    0.0000 C   0  0
    9.8790   -7.0890    0.0000 C   0  0
   11.1170   -6.3740    0.0000 C   0  0
   11.5290   -7.0890    0.0000 C   0  0
   13.1010  -10.0570    0.0000 C   0  0
   13.8150   -8.8200    0.0000 C   0  0
   13.1010   -8.4070    0.0000 C   0  0
  1  4  2  0
  1  8  1  0
  1 13  1  0
  2  9  1  0
  2 15  1  0
  3 10  1  0
  3 16  1  0
  5 13  1  0
  5 17  1  0
  6 13  2  0
  6 18  1  0
  7 14  1  0
  7 21  2  0
  8 14  1  0
 11 19  1  0
 12 20  1  0
 14 19  2  0
 15 19  1  0
 15 20  2  0
 16 22  1  0
 16 23  2  0
 17 18  1  0
 17 22  2  0
 18 24  2  0
 20 21  1  0
 23 24  1  0
M  END
> <Synonyms>
Omeprazole
Omeprazole (JAN/USP/INN)
 Prilosec (TN)
Omeprazole
Esomeprazole

> <Source_Id>
HMDB01913
D00455
DB00338
DB00736

> <Source>
HMDB
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug
Drug

> <PreferredName>
Omeprazole

> <Canonical_Smiles>
COc1ccc2nc([nH]c2c1)S(=O)Cc3ncc(C)c(OC)c3C

> <MMDid>
12527

> <Molecular_Formula>
C17H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.114713

$$$$

  SciTegic01210910592D

 52 54  0  0  1  0            999 V2000
    4.8640  -14.7710    0.0000 C   0  0
   11.2770  -14.1370    0.0000 C   0  0
   10.5790   -8.9960    0.0000 C   0  0
    8.4360  -13.5330    0.0000 C   0  0
    6.2930  -12.2960    0.0000 C   0  0
    8.4180  -16.0080    0.0000 C   0  0
    4.8640  -11.4710    0.0000 C   0  0
   10.6810  -12.8280    0.0000 C   0  0
    5.7620   -9.1890    0.0000 C   0  0
    6.4770  -15.8150    0.0000 C   0  0
   12.0080  -12.2960    0.0000 C   0  0
   12.7230  -11.0580    0.0000 C   0  0
    9.1250  -13.9490    0.0000 C   0  0
    7.6350   -9.3320    0.0000 C   0  0
    5.5780  -15.1830    0.0000 C   0  0
   11.2940  -10.2330    0.0000 C   0  0
    9.9040  -13.6100    0.0000 C   0  0
    7.0070  -10.2330    0.0000 C   0  0
   10.0440  -14.9380    0.0000 C   0  0
   10.4560  -14.2230    0.0000 C   0  0  1  0  0  0
   10.5790   -9.8210    0.0000 C   0  0  1  0  0  0
    8.4360  -12.7080    0.0000 C   0  0  2  0  0  0
    7.0070  -12.7080    0.0000 C   0  0  2  0  0  0
    8.4360  -15.1830    0.0000 C   0  0  1  0  0  0
    5.5780  -11.0580    0.0000 C   0  0  2  0  0  0
   11.2940  -11.0580    0.0000 C   0  0  2  0  0  0
    6.2930  -14.7710    0.0000 C   0  0  1  0  0  0
    7.0070  -11.0580    0.0000 C   0  0  2  0  0  0
   10.5790  -11.4710    0.0000 C   0  0  1  0  0  0
    7.7220  -12.2960    0.0000 C   0  0  1  0  0  0
    7.7220  -14.7710    0.0000 C   0  0  2  0  0  0
    5.5780  -10.2330    0.0000 C   0  0  2  0  0  0
    9.1500  -12.2960    0.0000 C   0  0  1  0  0  0
    7.0070  -13.5330    0.0000 C   0  0
    9.8650  -11.0580    0.0000 C   0  0  2  0  0  0
    9.8650  -12.7080    0.0000 C   0  0  2  0  0  0
    6.2930   -9.8210    0.0000 C   0  0  2  0  0  0
    7.0070  -15.1830    0.0000 C   0  0  1  0  0  0
   12.0080  -11.4710    0.0000 N   0  0
    9.2370  -14.7660    0.0000 N   0  0
   10.5790  -12.2960    0.0000 O   0  0
    7.7220  -13.9460    0.0000 O   0  0
    4.8640   -9.8210    0.0000 O   0  0
    7.8280  -13.4470    0.0000 O   0  0
   10.1360  -11.9290    0.0000 O   0  0
    7.5370  -15.8150    0.0000 O   0  0
    6.8230   -9.1890    0.0000 O   0  0
    9.8650  -10.2330    0.0000 O   0  0
    6.2930  -11.4710    0.0000 O   0  0
    6.2930  -13.9460    0.0000 O   0  0
    7.7220  -11.4710    0.0000 O   0  0
    9.1500  -11.4710    0.0000 O   0  0
  1 15  1  0
 20  2  1  6
 21  3  1  1
 22  4  1  6
 23  5  1  6
 24  6  1  1
 25  7  1  6
 36  8  1  6
 37  9  1  6
 38 10  1  1
 11 39  1  0
 12 39  1  0
 13 40  1  0
 14 47  1  0
 27 15  1  6
 16 21  1  0
 16 26  1  0
 17 20  1  0
 17 36  1  0
 18 28  1  0
 18 37  1  0
 19 20  1  0
 19 40  1  0
 21 48  1  0
 22 30  1  0
 22 33  1  0
 23 30  1  0
 23 34  1  0
 24 31  1  0
 24 40  1  0
 25 32  1  0
 25 49  1  0
 26 29  1  0
 26 39  1  1
 27 38  1  0
 27 50  1  0
 28 49  1  0
 28 51  1  1
 29 35  1  0
 29 41  1  6
 30 51  1  1
 31 38  1  0
 31 42  1  6
 32 37  1  0
 32 43  1  1
 33 36  1  0
 33 52  1  6
 34 44  2  0
 34 50  1  0
 35 48  1  0
 35 52  1  1
 36 45  1  1
 37 47  1  1
 38 46  1  6
M  END
> <Synonyms>
Azythromycin

> <Source_Id>
HMDB01916

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Azythromycin

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
12528

> <Molecular_Formula>
C38H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.508528

$$$$

  SciTegic01210910592D

 55 62  0  0  1  0            999 V2000
   12.0440  -11.6850    0.0000 O   0  0
   14.1710  -14.2080    0.0000 O   0  0
   13.1650   -8.5810    0.0000 O   0  0
   17.5600   -9.2870    0.0000 O   0  0
   17.4200  -13.6270    0.0000 O   0  0
   14.7320  -12.6560    0.0000 O   0  0
   13.6680  -11.3940    0.0000 O   0  0
   16.3560  -12.3650    0.0000 O   0  0
   17.7860   -6.3030    0.0000 O   0  0
   12.2960  -13.0910    0.0000 O   0  0
   12.0730   -9.5020    0.0000 O   0  0
   15.5150  -14.6930    0.0000 O   0  0
   20.4740   -6.3360    0.0000 O   0  0
   19.8490   -5.0050    0.0000 O   0  0
   18.3980   -6.9670    0.0000 C   0  0
   15.8820   -7.3700    0.0000 C   0  0
   12.5470  -14.4980    0.0000 C   0  0
   10.9800  -10.4230    0.0000 C   0  0
   16.8590  -15.1780    0.0000 C   0  0
   17.7580   -8.4860    0.0000 C   0  0  2  0  0  0
   18.0380   -7.7100    0.0000 C   0  0  1  0  0  0
   15.6020   -8.1450    0.0000 C   0  0  1  0  0  0
   12.5760  -12.3150    0.0000 C   0  0  2  0  0  0
   12.8850   -9.3570    0.0000 C   0  0  2  0  0  0
   14.9840  -14.0620    0.0000 C   0  0  2  0  0  0
   12.8270  -13.7220    0.0000 C   0  0  2  0  0  0
   11.7930  -10.2780    0.0000 C   0  0  2  0  0  0
   16.3270  -14.5480    0.0000 C   0  0  2  0  0  0
   13.6400  -13.5770    0.0000 C   0  0  2  0  0  0
   12.3240  -10.9090    0.0000 C   0  0  2  0  0  0
   16.6080  -13.7720    0.0000 C   0  0  2  0  0  0
   13.9200  -12.8010    0.0000 C   0  0  2  0  0  0
   13.1360  -10.7640    0.0000 C   0  0  2  0  0  0
   16.0760  -13.1410    0.0000 C   0  0  2  0  0  0
   17.5060   -7.0790    0.0000 C   0  0  1  0  0  0
   13.9770   -8.4360    0.0000 C   0  0  2  0  0  0
   16.4140   -8.0000    0.0000 C   0  0
   16.9460   -8.6310    0.0000 C   0  0  1  0  0  0
   15.3210   -8.9210    0.0000 C   0  0  1  0  0  0
   18.8630   -7.7360    0.0000 C   0  0
   13.3880  -12.1700    0.0000 C   0  0
   13.4170   -9.9880    0.0000 C   0  0
   15.2640  -13.2860    0.0000 C   0  0
   16.6940   -7.2240    0.0000 C   0  0
   14.5090   -9.0660    0.0000 C   0  0
   18.4090   -8.9920    0.0000 C   0  0
   15.0700   -7.5150    0.0000 C   0  0
   14.2580   -7.6600    0.0000 C   0  0
   16.6650   -9.4070    0.0000 C   0  0
   15.8530   -9.5520    0.0000 C   0  0
   19.0920   -8.5290    0.0000 C   0  0
   20.1940   -7.1120    0.0000 C   0  0
   19.8220   -5.8300    0.0000 C   0  0
   19.3690   -7.0850    0.0000 C   0  0
   19.1400   -6.2930    0.0000 C   0  0
 23  1  1  1
 30  1  1  6
 25  2  1  1
 29  2  1  6
 24  3  1  1
 36  3  1  1
 20  4  1  1
 31  5  1  6
 32  6  1  6
 33  7  1  6
 34  8  1  6
 35  9  1  1
 10 23  1  0
 10 26  1  0
 11 24  1  0
 11 27  1  0
 12 25  1  0
 12 28  1  0
 13 52  1  0
 13 53  1  0
 14 53  2  0
 21 15  1  1
 22 16  1  1
 26 17  1  1
 27 18  1  1
 28 19  1  1
 20 21  1  0
 20 38  1  0
 20 46  1  6
 21 35  1  0
 21 40  1  6
 22 37  1  0
 22 39  1  0
 22 47  1  6
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 41  1  0
 33 42  1  0
 34 43  1  0
 35 44  1  0
 36 45  1  0
 36 48  1  0
 37 38  1  0
 37 44  1  0
 38 49  1  6
 39 45  1  0
 39 50  1  6
 40 51  1  0
 40 54  1  0
 46 51  1  0
 47 48  1  0
 49 50  1  0
 52 54  1  0
 53 55  1  0
 54 55  2  0
M  END
> <Synonyms>
Digoxin

> <Source_Id>
HMDB01917

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Digoxin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5C[C@@H](O)[C@]7(C)C(CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
12529

> <Molecular_Formula>
C41H64O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.42961

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
   19.7770   -8.5460    0.0000 N   0  0
   19.9270   -7.1250    0.0000 N   0  0
   19.4420   -7.7920    0.0000 C   0  0
   12.3910   -5.5480    0.0000 S   0  0
   11.9790   -6.2620    0.0000 O   0  0
   11.6770   -5.1350    0.0000 O   0  0
   12.8040   -4.8330    0.0000 N   0  0
   13.1060   -5.9600    0.0000 N   0  0
   15.9640   -5.9600    0.0000 S   0  0
   18.6980   -6.2380    0.0000 S   0  0
   13.8200   -4.7230    0.0000 N   0  0
   18.6210   -7.7060    0.0000 N   0  0
   17.4790   -6.7810    0.0000 N   0  0
   15.2490   -5.5480    0.0000 C   0  0
   14.5340   -5.9600    0.0000 C   0  0
   16.6780   -5.5480    0.0000 C   0  0
   13.8200   -5.5480    0.0000 C   0  0
   18.2860   -6.9520    0.0000 C   0  0
   17.3920   -5.9600    0.0000 C   0  0
   18.1460   -5.6250    0.0000 C   0  0
  1  3  1  0
  2  3  2  0
  3 12  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  4  8  1  0
  8 17  1  0
  9 14  1  0
  9 16  1  0
 10 18  1  0
 10 20  1  0
 11 17  2  0
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 15  1  0
 15 17  1  0
 16 19  1  0
 19 20  2  0
M  END
> <Synonyms>
Famotidine

> <Source_Id>
HMDB01919

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Famotidine

> <Canonical_Smiles>
NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1

> <MMDid>
12530

> <Molecular_Formula>
C8H15N7O2S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.044936

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   19.5540   -9.5850    0.0000 O   0  0
   17.3060   -6.2270    0.0000 N   0  0
   18.6440   -6.5940    0.0000 C   0  0  1  0  0  0
   18.7770   -5.7790    0.0000 C   0  0  2  0  0  0
   18.2250   -6.2260    0.0000 C   0  0  1  0  0  0
   17.6840   -6.6040    0.0000 C   0  0
   19.2830   -7.1160    0.0000 C   0  0
   19.5480   -5.4870    0.0000 C   0  0
   18.6910   -7.5800    0.0000 C   0  0
   18.2870   -7.1790    0.0000 C   0  0
   17.1790   -7.0280    0.0000 C   0  0
   20.0540   -6.8240    0.0000 C   0  0
   20.1870   -6.0100    0.0000 C   0  0
   17.8850   -7.7580    0.0000 C   0  0
   19.2470   -8.1900    0.0000 C   0  0
   16.7700   -5.6000    0.0000 C   0  0
   17.6360   -8.5440    0.0000 C   0  0
   18.9980   -8.9760    0.0000 C   0  0
   18.1920   -9.1530    0.0000 C   0  0
   19.3050  -10.3720    0.0000 C   0  0
  1 18  1  0
  1 20  1  0
  2  5  1  0
  2 11  1  0
  2 16  1  0
  3  4  1  0
  3  6  1  6
  3  7  1  0
  3  9  1  1
  4  5  1  0
  4  8  1  6
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 14  1  0
 12 13  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Synonyms>
Dextromethorphan
Dextromethorphan (USP)

> <Source_Id>
HMDB01920
D03742

> <Source>
HMDB
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Dextromethorphan

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1

> <MMDid>
12531

> <Molecular_Formula>
C18H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.193614

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    9.0320   -5.8690    0.0000 O   0  0
   14.0330   -8.7560    0.0000 O   0  0
   12.6040   -8.7560    0.0000 O   0  0
   13.3180   -7.5190    0.0000 C   0  0  2  0  0  0
    8.3170   -6.2810    0.0000 C   0  0
   14.0330   -7.1060    0.0000 C   0  0
   13.3180   -8.3440    0.0000 C   0  0
    9.7460   -6.2810    0.0000 C   0  0
   12.6040   -7.1060    0.0000 C   0  0
   11.1750   -6.2810    0.0000 C   0  0
   11.1750   -7.1060    0.0000 C   0  0
   10.4610   -5.8690    0.0000 C   0  0
   11.8900   -7.5190    0.0000 C   0  0
    9.7460   -7.1060    0.0000 C   0  0
   12.6040   -6.2810    0.0000 C   0  0
   10.4610   -7.5190    0.0000 C   0  0
   11.8900   -5.8690    0.0000 C   0  0
  1  5  1  0
  1  8  1  0
  2  7  1  0
  3  7  2  0
  4  6  1  6
  4  7  1  0
  4  9  1  0
  8 12  2  0
  8 14  1  0
  9 13  1  0
  9 15  2  0
 10 11  1  0
 10 12  1  0
 10 17  2  0
 11 13  2  0
 11 16  1  0
 14 16  2  0
 15 17  1  0
M  END
> <Synonyms>
Naproxen

> <Source_Id>
HMDB01923

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Naproxen

> <Canonical_Smiles>
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O

> <MMDid>
12532

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   12.8300   -9.5560    0.0000 O   0  0
   14.2590  -10.3810    0.0000 O   0  0
    9.2570   -9.1430    0.0000 O   0  0
   15.6880   -9.5560    0.0000 N   0  0
    8.5430   -7.9060    0.0000 N   0  0
   14.9730   -9.1430    0.0000 C   0  0
   14.2590   -9.5560    0.0000 C   0  0
   16.4020   -9.1430    0.0000 C   0  0
   13.5440   -9.1430    0.0000 C   0  0
   16.4020   -8.3180    0.0000 C   0  0
   17.1160   -9.5560    0.0000 C   0  0
   12.1150   -9.1430    0.0000 C   0  0
   10.6860   -8.3180    0.0000 C   0  0
   11.4010   -9.5560    0.0000 C   0  0
   12.1150   -8.3180    0.0000 C   0  0
   10.6860   -9.1430    0.0000 C   0  0
   11.4010   -7.9060    0.0000 C   0  0
    9.9720   -7.9060    0.0000 C   0  0
    9.2570   -8.3180    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2  7  1  0
  3 19  2  0
  4  6  1  0
  4  8  1  0
  5 19  1  0
  6  7  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 13 18  1  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
M  END
> <Synonyms>
Atenolol
Atenolol

> <Source_Id>
HMDB01924
DB00335

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Atenolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(CC(=O)N)cc1

> <MMDid>
12533

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
   15.6530   -3.8990    0.0000 C   0  0
   16.3680   -4.3110    0.0000 O   0  0
   14.9390   -4.3110    0.0000 C   0  0
   15.6530   -3.0740    0.0000 C   0  0
   14.9390   -5.1360    0.0000 C   0  0
   14.2240   -5.5490    0.0000 C   0  0
   13.5100   -5.1360    0.0000 C   0  0
   13.5100   -4.3110    0.0000 C   0  0
   14.2240   -3.8990    0.0000 C   0  0
   14.9390   -2.6610    0.0000 C   0  0
   14.9390   -1.8360    0.0000 C   0  0
   15.6530   -1.4240    0.0000 C   0  0
   16.3680   -1.8360    0.0000 C   0  0
   16.3680   -2.6610    0.0000 C   0  0
   17.0820   -3.8990    0.0000 C   0  0
   17.7970   -4.3110    0.0000 C   0  0
   18.5110   -3.8990    0.0000 N   0  0
   18.5110   -3.0740    0.0000 C   0  0
   19.2260   -4.3110    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2 15  1  0
  3  5  1  0
  3  9  2  0
  4 10  1  0
  4 14  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Synonyms>
Diphenhydramine
Diphenhydramine (JP15/INN)
 Restamin (TN)
Diphenhydramine

> <Source_Id>
HMDB01927
D00300
DB01075

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Diphenhydramine

> <Canonical_Smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2

> <MMDid>
12534

> <Molecular_Formula>
C17H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.162314

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    8.0240    1.6440    0.0000 Cl  0  0
    8.0240   -0.0060    0.0000 S   0  0
    5.1660   -0.0060    0.0000 S   0  0
    7.6110   -0.7200    0.0000 O   0  0
    8.7380   -0.4180    0.0000 O   0  0
    4.6360   -0.6380    0.0000 O   0  0
    5.6960   -0.6380    0.0000 O   0  0
    8.4360    0.7090    0.0000 N   0  0
    4.4510    0.4070    0.0000 N   0  0
    5.1660    1.6440    0.0000 N   0  0
    4.4510    1.2320    0.0000 C   0  0
    7.3090    1.2320    0.0000 C   0  0
    7.3090    0.4070    0.0000 C   0  0
    5.8800    0.4070    0.0000 C   0  0
    5.8800    1.2320    0.0000 C   0  0
    6.5950   -0.0060    0.0000 C   0  0
    6.5950    1.6440    0.0000 C   0  0
  1 12  1  0
  2  4  2  0
  2  5  2  0
  2  8  1  0
  2 13  1  0
  3  6  2  0
  3  7  2  0
  3  9  1  0
  3 14  1  0
  9 11  1  0
 10 11  1  0
 10 15  1  0
 12 13  1  0
 12 17  2  0
 13 16  2  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
M  END
> <Synonyms>
Hydrochlorothiazide
Hydrochlorothiazide (JP15/USP/INN)
 Esidrix (TN)
 Microzide (TN)
Hydrochlorothiazide

> <Source_Id>
HMDB01928
D00340
DB00999

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Hydrochlorothiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl

> <MMDid>
12535

> <Molecular_Formula>
C7H8ClN3O4S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.96447671

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    7.4170   -0.4010    0.0000 S   0  0
    5.2340   -0.7360    0.0000 O   0  0
   10.9900    1.6620    0.0000 O   0  5
   11.7040    0.4240    0.0000 O   0  0
    3.5260   -0.9630    0.0000 N   0  0
    9.5610   -0.8130    0.0000 N   0  0
   10.9900   -0.8130    0.0000 N   0  0
   10.9900    0.8370    0.0000 N   0  3
    3.8620   -0.2100    0.0000 C   0  0
    4.6820   -0.1230    0.0000 C   0  0
    5.9880   -0.4010    0.0000 C   0  0
    6.7030   -0.8130    0.0000 C   0  0
    5.0950    0.5910    0.0000 C   0  0
    5.9020    0.4200    0.0000 C   0  0
    8.1320   -0.8130    0.0000 C   0  0
    8.8460   -0.4010    0.0000 C   0  0
    2.7060   -1.0490    0.0000 C   0  0
    4.0110   -1.6310    0.0000 C   0  0
   10.2750   -0.4010    0.0000 C   0  0
   10.2750    0.4240    0.0000 C   0  0
   11.7040   -0.4010    0.0000 C   0  0
  1 12  1  0
  1 15  1  0
  2 10  1  0
  2 11  1  0
  3  8  1  0
  4  8  2  0
  5  9  1  0
  5 17  1  0
  5 18  1  0
  6 16  1  0
  6 19  1  0
  7 19  1  0
  7 21  1  0
  8 20  1  0
  9 10  1  0
 10 13  2  0
 11 12  1  0
 11 14  2  0
 13 14  1  0
 15 16  1  0
 19 20  2  0
M  CHG  2   3  -1   8   1
M  END
> <Synonyms>
Ranitidine
Ranitidine

> <Source_Id>
HMDB01930
DB00863

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Ranitidine

> <Canonical_Smiles>
CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1

> <MMDid>
12536

> <Molecular_Formula>
C13H22N4O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.141262

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   11.5100   -7.1230    0.0000 O   0  0
    9.5830   -8.2930    0.0000 O   0  0
    8.3220   -7.6220    0.0000 O   0  0
   10.7950   -7.5360    0.0000 C   0  0
   10.7950   -8.3600    0.0000 C   0  0
   11.5100   -8.7730    0.0000 C   0  0
   10.3580   -6.8360    0.0000 C   0  0
   12.2240   -8.3600    0.0000 C   0  0
   12.2240   -7.5360    0.0000 C   0  0
    9.9710   -7.5070    0.0000 C   0  0
    9.5330   -6.8650    0.0000 C   0  0
   12.9380   -7.1230    0.0000 C   0  0
   12.9380   -8.7730    0.0000 C   0  0
   13.6530   -7.5360    0.0000 C   0  0
   13.6530   -8.3600    0.0000 C   0  0
   12.9380   -6.2980    0.0000 C   0  0
    9.1460   -7.5930    0.0000 C   0  0
   14.3680   -7.1230    0.0000 C   0  0
  1  4  1  0
  1  9  1  0
  2 17  1  0
  3 17  2  0
  4  5  1  0
  4  7  1  0
  4 10  1  0
  5  6  1  0
  6  8  1  0
  7 11  1  0
  8  9  2  0
  8 13  1  0
  9 12  1  0
 11 17  1  0
 12 14  2  0
 12 16  1  0
 13 15  2  0
 14 15  1  0
 14 18  1  0
M  END
> <Synonyms>
Gamma-CEHC

> <Source_Id>
HMDB01931

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gamma-CEHC

> <Canonical_Smiles>
Cc1ccc2CCC(C)(CCC(=O)O)Oc2c1C

> <MMDid>
12537

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   14.1190  -10.1120    0.0000 C   0  0
   12.6900   -9.2880    0.0000 C   0  0
   13.4040   -8.8750    0.0000 C   0  0
   12.5790   -8.0500    0.0000 O   0  0
   13.4040   -7.2250    0.0000 O   0  0
   13.4040   -8.0500    0.0000 S   0  0
   14.2290   -8.0500    0.0000 N   0  0
   12.6900  -10.1120    0.0000 C   0  0
   11.2610  -10.1120    0.0000 O   0  0
   11.9750  -10.5250    0.0000 C   0  0
   11.9750  -11.3500    0.0000 O   0  0
   14.1190   -9.2880    0.0000 C   0  0
   14.8330   -8.8750    0.0000 Cl  0  0
   13.4040  -10.5250    0.0000 C   0  0
   13.4040  -11.3500    0.0000 N   0  0
   14.1190  -11.7620    0.0000 C   0  0
   14.1190  -12.5880    0.0000 C   0  0
   13.4510  -13.0720    0.0000 C   0  0
   14.5310  -13.8570    0.0000 C   0  0
   13.7060  -13.8570    0.0000 C   0  0
   14.7860  -13.0720    0.0000 O   0  0
  1 12  2  0
  1 14  1  0
  2  3  2  0
  2  8  1  0
  3  6  1  0
  3 12  1  0
  4  6  2  0
  5  6  2  0
  6  7  1  0
  8 10  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 21  1  0
 18 20  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
Furosemide
Furosemide (JP15/USP/INN)
 Frusemide
 Lasix (TN)
Furosemide

> <Source_Id>
HMDB01933
D00331
DB00695

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Furosemide

> <Canonical_Smiles>
NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl

> <MMDid>
12538

> <Molecular_Formula>
C12H11ClN2O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.00772171

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
   13.0810  -10.3300    0.0000 O   0  0
   14.5100  -10.3300    0.0000 O   0  0
   11.6520   -7.8550    0.0000 O   0  0
   14.5100   -7.8550    0.0000 O   0  0
   13.0810   -8.6800    0.0000 C   0  0
   13.0810   -7.8550    0.0000 C   0  0
   12.3670   -6.6170    0.0000 C   0  0
   12.3670   -7.4420    0.0000 C   0  0
   13.7960   -9.9170    0.0000 C   0  0
   15.2250   -9.9170    0.0000 C   0  0
   14.5100   -8.6800    0.0000 C   0  0
   13.7960   -9.0920    0.0000 C   0  0
   12.3670   -9.0920    0.0000 C   0  0
   15.2250   -9.0920    0.0000 C   0  0
   15.9390  -10.3300    0.0000 C   0  0
   12.3670   -9.9170    0.0000 C   0  0
   11.6520   -8.6800    0.0000 C   0  0
   15.9390   -8.6800    0.0000 C   0  0
   16.6540   -9.9170    0.0000 C   0  0
   11.6520  -10.3300    0.0000 C   0  0
   10.9380   -9.0920    0.0000 C   0  0
   16.6540   -9.0920    0.0000 C   0  0
   10.9380   -9.9170    0.0000 C   0  0
  1  9  1  0
  2  9  1  0
  2 10  1  0
  3  8  2  0
  4 11  2  0
  5  6  1  0
  5 12  1  0
  5 13  1  0
  6  8  1  0
  7  8  1  0
  9 12  2  0
 10 14  2  0
 10 15  1  0
 11 12  1  0
 11 14  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Synonyms>
Warfarin
Warfarin

> <Source_Id>
HMDB01935
DB00682

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Warfarin

> <Canonical_Smiles>
CC(=O)CC(C1=C(O)Oc2ccccc2C1=O)c3ccccc3

> <MMDid>
12539

> <Molecular_Formula>
C19H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.10486

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   12.3170  -12.4970    0.0000 C   0  0
   11.9050  -11.7820    0.0000 C   0  0
   12.3170  -11.0680    0.0000 N   0  0
   13.1420  -11.0680    0.0000 C   0  0
   13.5550  -11.7820    0.0000 C   0  0
   13.1420  -12.4970    0.0000 C   0  0
   13.5550  -10.3530    0.0000 C   0  0
   14.2690  -10.7660    0.0000 O   0  0
   12.8400   -9.9410    0.0000 C   0  0
   13.9670   -9.6390    0.0000 C   0  0
   12.1260  -10.3530    0.0000 C   0  0
   11.4110   -9.9410    0.0000 C   0  0
   11.4110   -9.1160    0.0000 C   0  0
   12.1260   -8.7030    0.0000 C   0  0
   12.8400   -9.1160    0.0000 C   0  0
   14.9840  -10.3530    0.0000 C   0  0
   15.6980  -10.7660    0.0000 C   0  0
   16.4130  -10.3530    0.0000 N   0  0
   16.4130   -9.5280    0.0000 C   0  0
   17.1270  -10.7660    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  8 16  1  0
  9 11  1  0
  9 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Synonyms>
Doxylamine
Doxylamine (INN)
Doxylamine

> <Source_Id>
HMDB01936
D07878
DB00366

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Doxylamine

> <Canonical_Smiles>
CN(C)CCOC(C)(c1ccccc1)c2ccccn2

> <MMDid>
12540

> <Molecular_Formula>
C17H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.173213

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
    3.5070    1.6920    0.0000 O   0  0
    6.0100   -0.4870    0.0000 O   0  0
    4.9360    1.6920    0.0000 O   0  0
    5.3150    1.3510    0.0000 O   0  0
    5.0540    0.5750    0.0000 O   0  0
    4.9360    3.3420    0.0000 N   0  0
    9.2230    3.3420    0.0000 N   0  0
    6.3650    1.6920    0.0000 N   0  0
    4.2220    2.9300    0.0000 C   0  0  1  0  0  0
    5.6510    2.9300    0.0000 C   0  0  1  0  0  0
    8.5080    2.9300    0.0000 C   0  0
    6.3650    3.3420    0.0000 C   0  0
    7.7940    3.3420    0.0000 C   0  0
    7.0800    2.9300    0.0000 C   0  0
    3.5070    3.3420    0.0000 C   0  0
    2.7930    2.9300    0.0000 C   0  0
    6.4510    0.8720    0.0000 C   0  0  1  0  0  0
    7.1190    2.0280    0.0000 C   0  0
    7.2580    0.7000    0.0000 C   0  0
    7.6710    1.4150    0.0000 C   0  0
    4.2220    2.1050    0.0000 C   0  0
    5.6510    2.1050    0.0000 C   0  0
    5.8380    0.3200    0.0000 C   0  0
    2.0780    3.3420    0.0000 C   0  0
    1.3640    2.9300    0.0000 C   0  0
    2.0780    4.1670    0.0000 C   0  0
    1.3640    4.5800    0.0000 C   0  0
    0.6490    3.3420    0.0000 C   0  0
    0.6490    4.1670    0.0000 C   0  0
  1 21  1  0
  2 23  1  0
  3 21  2  0
  4 22  2  0
  5 23  2  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  8 17  1  0
  8 18  1  0
  8 22  1  0
  9 15  1  6
  9 21  1  0
 10 12  1  1
 10 22  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 15 16  1  0
 16 24  1  0
 17 19  1  0
 17 23  1  1
 18 20  1  0
 19 20  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 27  2  0
 27 29  1  0
 28 29  2  0
M  END
> <Synonyms>
Lisinopril
Lisinopril

> <Source_Id>
HMDB01938
DB00722

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Lisinopril

> <Canonical_Smiles>
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O

> <MMDid>
12541

> <Molecular_Formula>
C21H31N3O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.226372

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
   12.9460   -8.6590    0.0000 N   0  0
   12.9460  -10.3090    0.0000 N   0  0
   14.3750  -10.3090    0.0000 N   0  0
   15.0890   -9.0710    0.0000 N   0  0
   11.5170  -10.3090    0.0000 N   0  0
   14.3750   -7.8340    0.0000 N   0  0
   15.8040  -10.3090    0.0000 N   0  0
   12.2320   -9.0710    0.0000 C   0  0
   13.6600   -9.0710    0.0000 C   0  0
   11.5170   -8.6590    0.0000 C   0  0
   13.6600   -9.8960    0.0000 C   0  0
   12.2320   -9.8960    0.0000 C   0  0
   14.3750   -8.6590    0.0000 C   0  0
   10.8030   -9.0710    0.0000 C   0  0
   11.5170   -7.8340    0.0000 C   0  0
   15.0890   -9.8960    0.0000 C   0  0
   10.0880   -8.6590    0.0000 C   0  0
   10.8030   -7.4210    0.0000 C   0  0
   10.0880   -7.8340    0.0000 C   0  0
  1  8  2  0
  1  9  1  0
  2 11  1  0
  2 12  2  0
  3 11  2  0
  3 16  1  0
  4 13  1  0
  4 16  2  0
  5 12  1  0
  6 13  1  0
  7 16  1  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
  9 13  2  0
 10 14  2  0
 10 15  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Synonyms>
Triamterene
Triamterene

> <Source_Id>
HMDB01940
DB00384

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Triamterene

> <Canonical_Smiles>
Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3

> <MMDid>
12542

> <Molecular_Formula>
C12H11N7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.107593

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
   11.5880  -13.0380    0.0000 C   0  0
   10.8520  -12.6350    0.0000 C   0  0
   12.2870  -12.6510    0.0000 C   0  0
   10.7290  -11.8740    0.0000 N   0  0
   10.0950  -13.0510    0.0000 C   0  0
    9.5340  -12.5000    0.0000 C   0  0
    9.9080  -11.7350    0.0000 C   0  0
    9.5210  -11.0360    0.0000 C   0  0
    9.8950  -10.2710    0.0000 C   0  0
   10.6840  -10.1180    0.0000 N   0  0
    9.5370   -9.5720    0.0000 C   0  0
   10.8530   -9.3260    0.0000 C   0  0
   10.1180   -8.9810    0.0000 C   0  0
   11.5810   -8.9390    0.0000 C   0  0
   12.2870   -9.3140    0.0000 C   0  0
   12.4410  -10.1320    0.0000 N   0  0
   13.2030  -10.2420    0.0000 C   0  0
   13.6060   -9.4780    0.0000 C   0  0
   13.0450   -8.9260    0.0000 C   0  0
   13.6190  -10.9710    0.0000 C   0  0
   13.2450  -11.6770    0.0000 C   0  0
   12.4270  -11.8600    0.0000 N   0  0
   13.0810  -13.0250    0.0000 C   0  0
   13.6320  -12.4640    0.0000 C   0  0
   14.4220   -9.3510    0.0000 C   0  0
    8.7220   -9.4470    0.0000 C   0  0
    8.4220   -8.6780    0.0000 C   0  0
    8.7200  -12.6390    0.0000 C   0  0
    9.9720   -8.1690    0.0000 C   0  0
    9.9820  -13.8680    0.0000 C   0  0
    9.2180  -14.1800    0.0000 C   0  0
    9.1050  -14.9970    0.0000 C   0  0
    9.7570  -15.5030    0.0000 O   0  0
    8.3410  -15.3080    0.0000 O   0  0
   13.2260  -13.8370    0.0000 C   0  0
    9.1960   -7.8890    0.0000 C   0  0
    8.5660   -8.4220    0.0000 O   0  0
    9.0500   -7.0770    0.0000 O   0  0
    7.6070   -8.5530    0.0000 C   0  0
    7.0910   -9.1970    0.0000 O   0  0
    7.3070   -7.7840    0.0000 O   0  0
   13.1700   -8.1110    0.0000 C   0  0
   13.9390   -7.8120    0.0000 C   0  0
   14.0640   -6.9960    0.0000 C   0  0
   13.4200   -6.4800    0.0000 O   0  0
   14.8330   -6.6970    0.0000 O   0  0
   14.4470  -12.5950    0.0000 C   0  0
   12.5960  -14.3690    0.0000 C   0  0
   12.7410  -15.1810    0.0000 C   0  0
   12.1100  -15.7130    0.0000 O   0  0
   13.5170  -15.4610    0.0000 O   0  0
   14.9680  -11.9550    0.0000 C   0  0
   14.6740  -11.1840    0.0000 O   0  0
   15.7820  -12.0860    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  2  5  2  0
  3 22  1  0
  3 23  1  0
  4  7  1  0
  5  6  1  0
  5 30  1  0
  6  7  2  0
  6 28  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 11 26  1  0
 12 13  1  0
 12 14  1  0
 13 29  1  0
 14 15  2  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 17 20  2  0
 18 19  2  0
 18 25  1  0
 19 42  1  0
 20 21  1  0
 21 22  2  0
 21 24  1  0
 23 24  2  0
 23 35  1  0
 24 47  1  0
 26 27  1  0
 27 39  1  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 35 48  1  0
 36 37  2  0
 36 38  1  0
 39 40  2  0
 39 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 47 52  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 52 53  2  0
 52 54  1  0
M  END
> <Synonyms>
Hexacarboxylporphyrin III

> <Source_Id>
HMDB01952

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexacarboxylporphyrin III

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4C)C(=C3CC(=O)O)CCC(=O)O

> <MMDid>
12543

> <Molecular_Formula>
C38H38N4O12

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.248626

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   12.6170   -9.4120    0.0000 C   0  0
   11.9030   -9.8250    0.0000 O   0  0
   12.6170   -8.5870    0.0000 O   0  0
   13.3320   -9.8250    0.0000 C   0  0
   14.0460   -9.4120    0.0000 C   0  0
   16.9040   -9.4120    0.0000 C   0  0
   16.1900   -9.8250    0.0000 C   0  0
   14.7610   -9.8250    0.0000 C   0  0
   15.4750   -9.4120    0.0000 C   0  0
   17.6190   -9.8250    0.0000 C   0  0
   14.0460   -8.5870    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  8  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Synonyms>
3-hydroxyoctanoic acid
LMFA01050021

> <Source_Id>
HMDB01954
LMFA01050021

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-hydroxyoctanoic acid

> <Canonical_Smiles>
CCCCCC(O)CC(=O)O

> <MMDid>
12544

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    8.9640   -2.0660    0.0000 C   0  0
    8.2500   -2.4790    0.0000 C   0  0
    7.5350   -2.0660    0.0000 C   0  0
    6.8200   -2.4790    0.0000 C   0  0
    6.8200   -3.3040    0.0000 O   0  0
    6.1060   -2.0660    0.0000 O   0  0
    8.2500   -3.3040    0.0000 C   0  0
    7.5350   -3.7160    0.0000 C   0  0
    8.9640   -3.7160    0.0000 C   0  0
    7.5350   -4.5410    0.0000 C   0  0
    8.9640   -4.5410    0.0000 C   0  0
    8.2500   -4.9540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Synonyms>
3-Phenylbutyric acid

> <Source_Id>
HMDB01955

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Phenylbutyric acid

> <Canonical_Smiles>
CC(CC(=O)O)c1ccccc1

> <MMDid>
12545

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 58 62  0  0  0  0            999 V2000
   17.5010  -14.1130    0.0000 C   0  0
   17.3780  -13.3530    0.0000 N   0  0
   16.5570  -13.2130    0.0000 C   0  0
   16.5440  -11.7500    0.0000 C   0  0
   19.8520  -11.7210    0.0000 C   0  0
   19.8940  -13.1550    0.0000 C   0  0
   16.1700  -12.5140    0.0000 C   0  0
   17.3330  -11.5960    0.0000 N   0  0
   16.7440  -14.5290    0.0000 C   0  0
   19.0900  -11.6100    0.0000 N   0  0
   19.0760  -13.3380    0.0000 N   0  0
   18.9360  -14.1300    0.0000 C   0  0
   20.2680  -12.4490    0.0000 C   0  0
   17.5020  -10.8040    0.0000 C   0  0
   16.1860  -11.0500    0.0000 C   0  0
   18.9360  -10.7920    0.0000 C   0  0
   20.2810  -13.9420    0.0000 C   0  0
   16.1830  -13.9780    0.0000 C   0  0
   19.7300  -14.5030    0.0000 C   0  0
   18.2300  -10.4170    0.0000 C   0  0
   20.2550  -10.9560    0.0000 C   0  0
   19.6940  -10.4040    0.0000 C   0  0
   16.7670  -10.4590    0.0000 C   0  0
   16.6310  -15.3470    0.0000 C   0  0
   21.0960  -14.0730    0.0000 C   0  0
   15.3710  -10.9250    0.0000 C   0  0
   21.0700  -10.8290    0.0000 C   0  0
   19.8750  -15.3150    0.0000 C   0  0
   16.6210   -9.6470    0.0000 C   0  0
   19.2450  -15.8470    0.0000 C   0  0
   19.3010   -8.2580    0.0000 O   0  0
   17.2510   -9.1150    0.0000 C   0  0
   19.3900  -16.6590    0.0000 C   0  0
   19.8190   -9.5890    0.0000 C   0  0
   15.3690  -14.1170    0.0000 C   0  0
   20.1660  -16.9400    0.0000 O   0  0
   18.7590  -17.1910    0.0000 O   0  0
   18.2370  -14.5160    0.0000 C   0  0
   14.8550  -11.5690    0.0000 C   0  0
   15.1540  -12.3380    0.0000 O   0  0
   14.0390  -11.4440    0.0000 O   0  0
   17.1060   -8.3030    0.0000 C   0  0
   16.3290   -8.0230    0.0000 O   0  0
   17.7360   -7.7710    0.0000 O   0  0
   19.1760   -9.0730    0.0000 C   0  0
   18.4070   -9.3720    0.0000 O   0  0
   21.5880  -11.4720    0.0000 C   0  0
   22.4030  -11.3450    0.0000 C   0  0
   22.7010  -10.5750    0.0000 O   0  0
   22.9210  -11.9870    0.0000 O   0  0
   21.3900  -14.8440    0.0000 C   0  0
   22.2040  -14.9750    0.0000 C   0  0
   22.7250  -14.3350    0.0000 O   0  0
   22.4980  -15.7460    0.0000 O   0  0
   14.8420  -13.4820    0.0000 C   0  0
   14.0290  -13.6220    0.0000 C   0  0
   13.7430  -14.3960    0.0000 O   0  0
   13.5020  -12.9870    0.0000 O   0  0
  1  2  1  0
  1  9  2  0
  1 38  1  0
  2  3  1  0
  3  7  1  0
  3 18  2  0
  4  7  2  0
  4  8  1  0
  4 15  1  0
  5 10  1  0
  5 13  2  0
  5 21  1  0
  6 11  2  0
  6 13  1  0
  6 17  1  0
  8 14  2  0
  9 18  1  0
  9 24  1  0
 10 16  1  0
 11 12  1  0
 12 19  1  0
 12 38  2  0
 14 20  1  0
 14 23  1  0
 15 23  2  0
 15 26  1  0
 16 20  2  0
 16 22  1  0
 17 19  2  0
 17 25  1  0
 18 35  1  0
 19 28  1  0
 21 22  2  0
 21 27  1  0
 22 34  1  0
 23 29  1  0
 25 51  1  0
 26 39  1  0
 27 47  1  0
 28 30  1  0
 29 32  1  0
 30 33  1  0
 31 45  2  0
 32 42  1  0
 33 36  1  0
 33 37  2  0
 34 45  1  0
 35 55  1  0
 39 40  2  0
 39 41  1  0
 42 43  1  0
 42 44  2  0
 45 46  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
M  END
> <Synonyms>
Heptacarboxylporphyrin III

> <Source_Id>
HMDB01956

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heptacarboxylporphyrin III

> <Canonical_Smiles>
Cc1c(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(=C5CCC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
12546

> <Molecular_Formula>
C40H40N4O14

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.254106

$$$$

  SciTegic01210910592D

 51 55  0  0  1  0            999 V2000
   -2.1510   -0.6660    0.0000 C   0  0
   -2.5250   -1.4310    0.0000 C   0  0
   -1.9640   -1.9820    0.0000 C   0  0
   -1.2070   -1.5660    0.0000 C   0  0
   -1.3300   -0.8050    0.0000 N   0  0
   -2.5380    0.0330    0.0000 C   0  0
   -0.4710   -1.9690    0.0000 C   0  0
    0.2280   -1.5820    0.0000 C   0  0
    1.0220   -1.9560    0.0000 C   0  0
    1.5730   -1.3950    0.0000 C   0  0
    1.1860   -0.6080    0.0000 C   0  0
    0.3680   -0.7900    0.0000 N   0  0
    1.5600    0.0980    0.0000 C   0  0
    1.1440    0.8270    0.0000 C   0  0
    1.5470    1.5910    0.0000 C   0  0
    0.9860    2.1430    0.0000 C   0  0
    0.2280    1.7560    0.0000 C   0  0
    0.3820    0.9370    0.0000 N   0  0
   -0.4780    2.1300    0.0000 C   0  0
   -1.2060    1.7430    0.0000 C   0  0
   -1.9410    2.0880    0.0000 C   0  0
   -2.5220    1.4970    0.0000 C   0  0
   -2.1640    0.7980    0.0000 C   0  0
   -1.3750    0.9510    0.0000 N   0  0
   -3.3370    1.6220    0.0000 C   0  0
   -2.0870    2.9000    0.0000 C   0  0
   -1.4570    3.4320    0.0000 C   0  0
   -1.6020    4.2440    0.0000 C   0  0
   -2.3790    4.5240    0.0000 O   0  0
   -0.9720    4.7770    0.0000 O   0  0
    2.3620    1.7180    0.0000 C   0  0
    2.8800    1.0760    0.0000 C   0  0
    3.6950    1.2030    0.0000 C   0  0
    3.9930    1.9720    0.0000 O   0  0
    4.2130    0.5600    0.0000 O   0  0
    1.1110    2.9580    0.0000 C   0  0
   -2.0770   -2.7990    0.0000 C   0  0
   -2.8410   -3.1100    0.0000 C   0  0
   -2.9540   -3.9280    0.0000 C   0  0
   -2.3020   -4.4340    0.0000 O   0  0
   -3.7180   -4.2390    0.0000 O   0  0
   -3.3390   -1.5700    0.0000 C   0  0
    1.1670   -2.7680    0.0000 C   0  0
    0.5370   -3.3000    0.0000 C   0  0
    0.6820   -4.1120    0.0000 C   0  0
    0.0510   -4.6440    0.0000 O   0  0
    1.4580   -4.3920    0.0000 O   0  0
    2.3880   -1.5260    0.0000 C   0  0
    2.9090   -0.8860    0.0000 C   0  0
    2.6150   -0.1150    0.0000 O   0  0
    3.7230   -1.0170    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  0
  2  3  2  0
  2 42  1  0
  3  4  1  0
  3 37  1  0
  4  5  2  0
  4  7  1  0
  6 23  1  0
  7  8  2  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
  9 43  1  0
 10 11  1  0
 10 48  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 18  2  0
 15 16  2  0
 15 31  1  0
 16 17  1  0
 16 36  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 21 26  1  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
M  END
> <Synonyms>
Pentacarboxyl porphyrinogen III

> <Source_Id>
HMDB01957

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pentacarboxyl porphyrinogen III

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=NC1Cc3[nH]c(\C=C\4/N=C(\C=C\5/N\C(=C/2)\C(=C5CC(=O)O)CCC(=O)O)C(=C4C)CCC(=O)O)c(CCC(=O)O)c3C

> <MMDid>
12547

> <Molecular_Formula>
C37H40N4O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.274446

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
   12.3550   -9.2620    0.0000 C   0  0
   13.0690   -9.6750    0.0000 C   0  0
   13.7840   -9.2620    0.0000 C   0  0
   14.4980   -9.6750    0.0000 C   0  0
   15.2130   -9.2620    0.0000 C   0  0
   15.9270   -9.6750    0.0000 C   0  0
   16.6420   -9.2620    0.0000 C   0  0
   17.3560   -9.6750    0.0000 C   0  0
   18.0700   -9.2620    0.0000 C   0  0
   18.7850   -9.6750    0.0000 C   0  0
   19.4990   -9.2620    0.0000 C   0  0
   20.2140   -9.6750    0.0000 C   0  0
   20.9280   -9.2620    0.0000 C   0  0
   21.6430   -9.6750    0.0000 C   0  0
   22.3570   -9.2620    0.0000 C   0  0
   13.0690  -10.5000    0.0000 C   0  0
   21.6430  -10.5000    0.0000 C   0  0
   23.0720   -9.6750    0.0000 O   0  0
   18.7850  -10.5000    0.0000 C   0  0
   15.9270  -10.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 18  2  0
M  END
> <Synonyms>
Pristanal
pristanal
pristanal

> <Source_Id>
HMDB01958
M_pristanal_c
M_pristanal_x

> <Source>
HMDB
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pristanal

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C=O

> <MMDid>
12548

> <Molecular_Formula>
C19H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.292265

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    7.6410   -8.1830    0.0000 C   0  0
    6.9270   -7.7700    0.0000 O   0  0
    8.3560   -7.7700    0.0000 C   0  0
    7.6410   -9.0080    0.0000 O   0  0
    8.3560   -6.9450    0.0000 N   0  0
    9.0700   -5.7080    0.0000 N   0  0
    9.0700   -6.5330    0.0000 C   0  0
    9.0700   -8.1830    0.0000 C   0  0
    9.7850   -6.9450    0.0000 C   0  0
    9.7850   -7.7700    0.0000 C   0  0
   10.4990   -8.1830    0.0000 N   0  0
   11.2140   -7.7700    0.0000 C   0  0
   11.2140   -6.9450    0.0000 O   0  0
   11.9280   -8.1830    0.0000 C   0  0
   12.6420   -7.7700    0.0000 C   0  0
   13.3570   -8.1830    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  3  8  1  0
  6  7  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
Gamma-Aminobutyryl-lysine

> <Source_Id>
HMDB01959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gamma-Aminobutyryl-lysine

> <Canonical_Smiles>
CCCC(=O)NC(CCN)CC(N)C(=O)O

> <MMDid>
12549

> <Molecular_Formula>
C10H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.158292

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Sn  0  0
M  END
> <Synonyms>
Tin

> <Source_Id>
HMDB01960

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tin

> <Canonical_Smiles>
[Sn]

> <MMDid>
12550

> <Molecular_Formula>
Sn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.9021966

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
   13.7500   -6.5840    0.0000 O   0  0
   14.7890   -8.4490    0.0000 O   0  0
   15.8440   -6.9960    0.0000 O   0  5
   13.1680   -8.7140    0.0000 O   0  0
   16.2880   -3.2270    0.0000 O   0  0
   14.7890   -5.5440    0.0000 N   0  3
   14.7890   -4.2100    0.0000 N   0  0
   16.2880   -5.7020    0.0000 N   0  0
   17.0030   -4.4640    0.0000 N   0  0
   17.7170   -5.7020    0.0000 N   0  0
   14.5340   -6.3290    0.0000 C   0  0  1  0  0  0
   15.0190   -6.9960    0.0000 C   0  0  1  0  0  0
   14.5340   -7.6640    0.0000 C   0  0  1  0  0  0
   13.7500   -7.4090    0.0000 C   0  0  1  0  0  0
   15.5740   -5.2900    0.0000 C   0  0
   13.0820   -7.8940    0.0000 C   0  0
   14.3040   -4.8770    0.0000 C   0  0
   15.5740   -4.4640    0.0000 C   0  0
   16.2880   -4.0520    0.0000 C   0  0
   14.5340   -3.4250    0.0000 C   0  0
   17.0030   -5.2900    0.0000 C   0  0
   17.7170   -4.0520    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
 13  2  1  6
 12  3  1  6
  4 16  1  0
  5 19  2  0
 11  6  1  1
  6 15  1  0
  6 17  2  0
  7 17  1  0
  7 18  1  0
  7 20  1  0
  8 15  1  0
  8 21  2  0
  9 19  1  0
  9 21  1  0
  9 22  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  1
 15 18  2  0
 18 19  1  0
M  CHG  2   3  -1   6   1
M  END
> <Synonyms>
1,7-Dimethylguanosine

> <Source_Id>
HMDB01961

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,7-Dimethylguanosine

> <Canonical_Smiles>
CN1C(=Nc2c(C1=O)n(C)c[n+]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[O-])N

> <MMDid>
12551

> <Molecular_Formula>
C12H17N5O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.12297

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Ti  0  0
M  END
> <Synonyms>
Titanium

> <Source_Id>
HMDB01966

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Titanium

> <Canonical_Smiles>
[Ti]

> <MMDid>
12552

> <Molecular_Formula>
Ti

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
1

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
47.9479471

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   10.7330   -8.1180    0.0000 C   0  0
   10.1810   -8.7310    0.0000 C   0  0  2  0  0  0
   10.4360   -9.5160    0.0000 C   0  0
   11.2430   -9.6870    0.0000 C   0  0  2  0  0  0
   11.7950   -9.0740    0.0000 C   0  0  2  0  0  0
   11.5400   -8.2900    0.0000 C   0  0
   11.4980  -10.4720    0.0000 C   0  0
   12.3050  -10.6440    0.0000 C   0  0  2  0  0  0
   12.8570  -10.0300    0.0000 C   0  0  2  0  0  0
   12.6020   -9.2460    0.0000 C   0  0  2  0  0  0
   13.6640  -10.2020    0.0000 C   0  0  1  0  0  0
   14.2160   -9.5890    0.0000 C   0  0  2  0  0  0
   13.9610   -8.8040    0.0000 C   0  0  2  0  0  0
   13.1540   -8.6330    0.0000 C   0  0
   14.0760  -10.9160    0.0000 C   0  0
   14.8830  -10.7450    0.0000 C   0  0
   14.9700   -9.9240    0.0000 C   0  0  2  0  0  0
    9.3740   -8.5600    0.0000 O   0  0
   14.8290   -9.0370    0.0000 C   0  0
   15.6840   -9.5120    0.0000 C   0  0  1  0  0  0
   12.3470   -8.4610    0.0000 C   0  0
   16.3990   -9.9240    0.0000 C   0  0
   15.6840   -8.6870    0.0000 C   0  0
   12.5600  -11.4280    0.0000 O   0  0
   17.1130   -9.5120    0.0000 C   0  0
   17.8280   -9.9240    0.0000 C   0  0
   18.5420   -9.5120    0.0000 C   0  0
   17.1130   -8.6870    0.0000 O   0  0
   18.5420   -8.6870    0.0000 C   0  0
   19.2560   -9.9240    0.0000 C   0  0
   14.5130   -8.1910    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 24  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 31  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 20 23  1  6
 22 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Synonyms>
5b-Cholestane-3a,7a,12a,23-Tetrol
LMST04030033

> <Source_Id>
HMDB01968
LMST04030033

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5b-Cholestane-3a,7a,12a,23-Tetrol

> <Canonical_Smiles>
CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12553

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   15.4570   -2.3080    0.0000 O   0  0
   16.8860   -4.7830    0.0000 O   0  0
   12.6480   -3.9580    0.0000 O   0  0
   15.4570   -4.7830    0.0000 N   0  0
   13.9580   -4.6250    0.0000 N   0  0
   13.9580   -3.2900    0.0000 N   0  0
   16.1710   -3.5450    0.0000 N   0  0
   14.7420   -4.3700    0.0000 C   0  0
   14.7420   -3.5450    0.0000 C   0  0
   15.4570   -3.1330    0.0000 C   0  0
   16.1710   -4.3700    0.0000 C   0  0
   13.4730   -3.9580    0.0000 C   0  0
   15.4570   -5.6080    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 12  2  0
  4  8  1  0
  4 11  1  0
  4 13  1  0
  5  8  1  0
  5 12  1  0
  6  9  1  0
  6 12  1  0
  7 10  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
3-Methyluric acid

> <Source_Id>
HMDB01970

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methyluric acid

> <Canonical_Smiles>
CN1C(=O)NC(=O)C2=C1NC(=O)N2

> <MMDid>
12554

> <Molecular_Formula>
C6H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.043991

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    1.8400    0.6600    0.0000 O   0  0
    3.9830    1.8980    0.0000 O   0  0
    2.5540    1.8980    0.0000 O   0  0
    5.4120    1.0720    0.0000 N   0  0
    2.5540    1.0720    0.0000 C   0  0
    3.9830    1.0720    0.0000 C   0  0
    4.6980    0.6600    0.0000 C   0  0
    3.2690    0.6600    0.0000 C   0  0
    4.6980   -0.1650    0.0000 C   0  0
    3.2690   -0.1650    0.0000 C   0  0
    3.9830   -0.5780    0.0000 C   0  0
  1  5  1  0
  2  6  1  0
  3  5  2  0
  4  7  1  0
  5  8  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Synonyms>
3-Aminosalicylic acid

> <Source_Id>
HMDB01972

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Aminosalicylic acid

> <Canonical_Smiles>
Nc1cccc(C(=O)O)c1O

> <MMDid>
12555

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   12.8990   -3.9520    0.0000 O   0  0
   15.7080   -2.3020    0.0000 O   0  0
   17.1370   -4.7770    0.0000 O   0  0
   14.2090   -4.6190    0.0000 N   0  0
   14.2090   -3.2840    0.0000 N   0  0
   15.7080   -4.7770    0.0000 N   0  0
   16.4230   -3.5390    0.0000 N   0  0
   14.9940   -4.3640    0.0000 C   0  0
   14.9940   -3.5390    0.0000 C   0  0
   13.7240   -3.9520    0.0000 C   0  0
   15.7080   -3.1270    0.0000 C   0  0
   13.9540   -5.4040    0.0000 C   0  0
   16.4230   -4.3640    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 13  2  0
  4  8  1  0
  4 10  1  0
  4 12  1  0
  5  9  1  0
  5 10  1  0
  6  8  1  0
  6 13  1  0
  7 11  1  0
  7 13  1  0
  8  9  2  0
  9 11  1  0
M  END
> <Synonyms>
9-Methyluric acid
9-Methyl Uric Acid

> <Source_Id>
HMDB01973
DB03293

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
9-Methyluric acid

> <Canonical_Smiles>
CN1C(=O)NC2=C1NC(=O)NC2=O

> <MMDid>
12556

> <Molecular_Formula>
C6H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.043991

$$$$

  SciTegic01210910592D

 17 19  0  0  1  0            999 V2000
   -0.4720    2.8680    0.0000 C   0  0  2  0  0  0
    0.3130    3.1220    0.0000 C   0  0
    0.7980    2.4550    0.0000 C   0  0
    0.3130    1.7880    0.0000 C   0  0  2  0  0  0
   -0.4720    2.0420    0.0000 C   0  0  2  0  0  0
   -1.1390    3.3520    0.0000 O   0  0
   -1.1390    1.5580    0.0000 O   0  0
    0.5680   -0.3320    0.0000 N   0  0
    0.0830    0.3360    0.0000 C   0  0
    0.5680    1.0030    0.0000 N   0  0
    1.3520    0.7480    0.0000 C   0  0
    2.0670    1.1600    0.0000 N   0  0
    2.7810    0.7480    0.0000 C   0  0
    2.7810   -0.0770    0.0000 N   0  0
    2.0670   -0.4900    0.0000 C   0  0
    1.3520   -0.0770    0.0000 C   0  0
    2.0670   -1.3140    0.0000 N   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  6
  2  3  2  0
  4  3  1  1
  4  5  1  0
  4 10  1  0
  5  7  1  6
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
M  END
> <Synonyms>
Dihydroxycoprostanoic acid

> <Source_Id>
HMDB01974

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dihydroxycoprostanoic acid

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3C=C[C@@H](O)[C@H]3O

> <MMDid>
12557

> <Molecular_Formula>
C10H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.091275

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   14.5250  -12.8300    0.0000 C   0  0
   14.1130  -12.1160    0.0000 C   0  0
   13.3980  -12.5280    0.0000 C   0  0
   12.6840  -12.1160    0.0000 O   0  0
   13.3980  -13.3530    0.0000 O   0  0
   13.7000  -11.4010    0.0000 O   0  0
   14.8270  -11.7030    0.0000 C   0  0
   15.5420  -12.1160    0.0000 C   0  0
   15.3500  -12.8300    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  0
  3  4  1  0
  3  5  2  0
  7  8  1  0
M  END
> <Synonyms>
2-Ethyl-2-Hydroxybutyric acid

> <Source_Id>
HMDB01975

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Ethyl-2-Hydroxybutyric acid

> <Canonical_Smiles>
CCC(O)(CC)C(=O)O

> <MMDid>
12558

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    2.1320   -0.6310    0.0000 O   0  0
    2.8460    0.6070    0.0000 O   0  0
   14.2780   -0.2180    0.0000 C   0  0
   13.5640   -0.6310    0.0000 C   0  0
   14.9920   -0.6310    0.0000 C   0  0
   12.8490   -0.2180    0.0000 C   0  0
   15.7070   -0.2180    0.0000 C   0  0
   12.1350   -0.6310    0.0000 C   0  0
   16.4210   -0.6310    0.0000 C   0  0
   11.4200   -0.2180    0.0000 C   0  0
   17.1360   -0.2180    0.0000 C   0  0
   10.7060   -0.6310    0.0000 C   0  0
   17.8500   -0.6310    0.0000 C   0  0
    2.8460   -0.2180    0.0000 C   0  0
    9.9910   -0.2180    0.0000 C   0  0
    9.2770   -0.6310    0.0000 C   0  0
    3.5610   -0.6310    0.0000 C   0  0
    4.2750   -0.2180    0.0000 C   0  0
    8.5620   -0.2180    0.0000 C   0  0
    7.8480   -0.6310    0.0000 C   0  0
    4.9900   -0.6310    0.0000 C   0  0
    5.7040   -0.2180    0.0000 C   0  0
    7.1330   -0.2180    0.0000 C   0  0
    6.4190   -0.6310    0.0000 C   0  0
  1 14  1  0
  2 14  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 15  1  0
 14 17  1  0
 15 16  2  0
 16 19  1  0
 17 18  2  0
 18 21  1  0
 19 20  2  0
 20 23  1  0
 21 22  2  0
 22 24  1  0
 23 24  2  0
M  END
> <Synonyms>
Docosapentaenoic acid

> <Source_Id>
HMDB01976

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Docosapentaenoic acid

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
12559

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.9360   -0.6970    0.0000 O   0  0
    4.5080    0.5400    0.0000 O   0  0
    1.6500   -1.9350    0.0000 N   0  0
    3.0790    0.5400    0.0000 N   0  0
    3.0790   -1.1100    0.0000 N   0  0
    1.6500   -1.1100    0.0000 C   0  0
    3.7940    0.1280    0.0000 C   0  0
    2.3650   -0.6970    0.0000 C   0  0
    2.3650    0.1280    0.0000 C   0  0
    3.7940   -0.6970    0.0000 C   0  0
  1  6  2  0
  2  7  2  0
  3  6  1  0
  4  7  1  0
  4  9  1  0
  5  8  1  0
  5 10  2  0
  6  8  1  0
  7 10  1  0
  8  9  2  0
M  END
> <Synonyms>
5-Hydroxypyrazinamide

> <Source_Id>
HMDB01978

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Hydroxypyrazinamide

> <Canonical_Smiles>
NC(=O)C1=CNC(=O)C=N1

> <MMDid>
12560

> <Molecular_Formula>
C5H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.038177

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   15.6580   -5.3870    0.0000 O   0  0
   15.3550   -8.2760    0.0000 O   0  0
   18.0120   -7.3550    0.0000 O   0  0
   19.2930   -7.9440    0.0000 O   0  0
   21.5850   -5.2920    0.0000 O   0  0
   22.2990   -6.5300    0.0000 O   0  0
   16.5830   -6.5300    0.0000 C   0  0  2  0  0  0
   16.4970   -7.3500    0.0000 C   0  0  2  0  0  0
   15.8300   -6.1940    0.0000 C   0  0  2  0  0  0
   15.6900   -7.5220    0.0000 C   0  0  1  0  0  0
   15.2780   -6.8070    0.0000 C   0  0
   17.2980   -6.1170    0.0000 C   0  0
   17.1100   -7.9020    0.0000 C   0  0
   18.0120   -6.5300    0.0000 C   0  0
   18.7270   -6.1170    0.0000 C   0  0
   17.8950   -7.6470    0.0000 C   0  0
   19.4410   -6.5300    0.0000 C   0  0
   18.5080   -8.1990    0.0000 C   0  0
   20.1560   -6.1170    0.0000 C   0  0
   18.3360   -9.0060    0.0000 C   0  0
   18.9500   -9.5580    0.0000 C   0  0
   20.8700   -6.5300    0.0000 C   0  0
   18.7780  -10.3650    0.0000 C   0  0
   19.3910  -10.9170    0.0000 C   0  0
   21.5850   -6.1170    0.0000 C   0  0
   19.2200  -11.7240    0.0000 C   0  0
  9  1  1  6
 10  2  1  6
  3 14  2  0
  4 18  2  0
  5 25  1  0
  6 25  2  0
  7  8  1  0
  7  9  1  0
  7 12  1  6
  8 10  1  0
  8 13  1  1
  9 11  1  0
 10 11  1  0
 12 14  1  0
 13 16  2  0
 14 15  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 24 26  1  0
M  END
> <Synonyms>
6,15-diketo,13,14-dihydro-PGF1a
LMFA03010013

> <Source_Id>
HMDB01979
LMFA03010013

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6,15-diketo,13,14-dihydro-PGF1a

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O

> <MMDid>
12561

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 73 76  0  0  1  0            999 V2000
   13.3240  -17.6520    0.0000 C   0  0  1  0  0  0
   14.1090  -17.9070    0.0000 N   0  0
   12.3680  -16.5900    0.0000 S   0  0
   13.1530  -16.8450    0.0000 C   0  0
   10.3570  -17.4390    0.0000 C   0  0  1  0  0  0
   10.9700  -16.8870    0.0000 C   0  0
   11.7550  -17.1420    0.0000 S   0  0
   10.8720  -19.8600    0.0000 N   0  0
   10.0870  -19.6050    0.0000 C   0  0
    9.4740  -20.1570    0.0000 C   0  0  1  0  0  0
   14.2800  -18.7140    0.0000 C   0  0
   13.6670  -19.2660    0.0000 C   0  0  1  0  0  0
   12.8830  -19.0110    0.0000 N   0  0
    9.1310  -18.5440    0.0000 C   0  0  2  0  0  0
    8.9600  -17.7360    0.0000 N   0  0
    9.5730  -17.1840    0.0000 C   0  0
   12.2700  -19.5630    0.0000 C   0  0
   11.4850  -19.3080    0.0000 C   0  0  2  0  0  0
    8.5180  -19.0960    0.0000 C   0  0
    8.6900  -19.9020    0.0000 N   0  0
   13.9380  -17.1000    0.0000 C   0  0
   13.7660  -16.2930    0.0000 O   0  0
   14.7220  -17.3550    0.0000 N   0  0
   14.9770  -18.1400    0.0000 C   0  0
   15.8020  -18.1400    0.0000 C   0  0
   16.0570  -17.3550    0.0000 C   0  0
   15.3900  -16.8700    0.0000 C   0  0  1  0  0  0
   15.3900  -16.0450    0.0000 C   0  0
   16.1040  -15.6330    0.0000 N   0  0
   14.6750  -15.6330    0.0000 O   0  0
   16.1040  -14.8080    0.0000 C   0  0
   15.3900  -14.3950    0.0000 C   0  0
   16.8180  -14.3950    0.0000 C   0  0
   15.3900  -13.5700    0.0000 O   0  0
   14.6750  -14.8080    0.0000 N   0  0
   13.9610  -14.3950    0.0000 C   0  0
   13.2460  -14.8080    0.0000 C   0  0
   12.5320  -14.3950    0.0000 N   0  0
   13.2460  -15.6330    0.0000 O   0  0
   17.5330  -14.8080    0.0000 C   0  0
   18.2470  -14.3950    0.0000 C   0  0
   18.9620  -14.8080    0.0000 C   0  0
   19.6760  -14.3950    0.0000 N   0  0
   15.0650  -18.9690    0.0000 O   0  0
   13.8390  -20.0730    0.0000 C   0  0
   14.6240  -20.3280    0.0000 C   0  0
   15.2370  -19.7760    0.0000 N   0  0
   14.7950  -21.1350    0.0000 O   0  0
   12.4410  -20.3700    0.0000 O   0  0
   11.6570  -20.1150    0.0000 C   0  0
   11.0440  -20.6670    0.0000 C   0  0
   11.2150  -21.4740    0.0000 C   0  0
   12.0000  -21.7290    0.0000 O   0  0
   10.6020  -22.0260    0.0000 N   0  0
    9.9160  -18.7980    0.0000 O   0  0
    9.6460  -20.9640    0.0000 C   0  0
    9.0330  -21.5160    0.0000 C   0  0
    9.2040  -22.3230    0.0000 C   0  0
    8.5910  -22.8750    0.0000 C   0  0
    7.8060  -22.6200    0.0000 C   0  0
    7.6350  -21.8140    0.0000 C   0  0
    8.2480  -21.2620    0.0000 C   0  0
    7.7340  -18.8410    0.0000 O   0  0
    8.3470  -18.2890    0.0000 C   0  0
    8.1750  -17.4820    0.0000 C   0  0
    7.3900  -17.2270    0.0000 C   0  0
    8.7880  -16.9300    0.0000 C   0  0
    8.6170  -16.1230    0.0000 C   0  0
    7.8320  -15.8680    0.0000 C   0  0
    7.2190  -16.4200    0.0000 C   0  0
    7.6600  -15.0610    0.0000 O   0  0
    9.4010  -16.3780    0.0000 O   0  0
   10.5290  -18.2460    0.0000 N   0  0
  1  2  1  1
  1  4  1  0
  1 21  1  0
  2 11  1  0
  3  4  1  0
  3  7  1  0
  5  6  1  0
  5 16  1  0
  5 73  1  6
  6  7  1  0
  8  9  1  0
 18  8  1  6
  9 10  1  0
  9 55  2  0
 10 20  1  0
 10 56  1  6
 11 12  1  0
 11 44  2  0
 12 13  1  0
 12 45  1  6
 13 17  1  0
 14 15  1  6
 14 19  1  0
 14 64  1  0
 15 16  1  0
 16 72  2  0
 17 18  1  0
 17 49  2  0
 18 50  1  0
 19 20  1  0
 19 63  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 40  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 56 57  1  0
 57 58  1  0
 57 62  2  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 66 70  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 69 71  1  0
M  END
> <Synonyms>
Vasopressin

> <Source_Id>
HMDB01980

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vasopressin

> <Canonical_Smiles>
NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N2)C(=O)NCC(=O)N

> <MMDid>
12562

> <Molecular_Formula>
C46H65N13O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.431709

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    1.6860   -2.3300    0.0000 O   0  0
    2.0980   -1.6160    0.0000 P   0  0
    2.8130   -2.0280    0.0000 O   0  0
    3.5270   -1.6160    0.0000 P   0  0
    4.2420   -1.2030    0.0000 O   0  0
    4.9560   -1.6160    0.0000 C   0  0
    5.6700   -1.2030    0.0000 C   0  0
    6.3850   -1.6160    0.0000 C   0  0  2  0  0  0
    7.0990   -2.0280    0.0000 C   0  0
    7.8140   -1.6160    0.0000 C   0  0
    7.8140   -0.7910    0.0000 O   0  0
    1.3840   -1.2030    0.0000 O   0  0
    2.5110   -0.9010    0.0000 O   0  0
    3.1150   -0.9010    0.0000 O   0  0
    3.9400   -2.3300    0.0000 O   0  0
    5.9720   -2.3300    0.0000 C   0  0
    6.7980   -0.9010    0.0000 O   0  0
    8.5280   -2.0280    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 14  2  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  8 16  1  0
  8 17  1  1
  9 10  1  0
 10 11  1  0
 10 18  2  0
M  END
> <Synonyms>
R-Mevalonic acid-5-Pyrophosphate

> <Source_Id>
HMDB01981

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
R-Mevalonic acid-5-Pyrophosphate

> <Canonical_Smiles>
C[C@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O

> <MMDid>
12563

> <Molecular_Formula>
C6H14O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.006224

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
   22.9240  -10.8320    0.0000 C   0  0
   23.2040  -10.0560    0.0000 C   0  0
   22.6720   -9.4250    0.0000 N   0  0
   21.8600   -9.5700    0.0000 C   0  0
   21.5800  -10.3460    0.0000 C   0  0  2  0  0  0
   22.1110  -10.9770    0.0000 C   0  0
   21.3280   -8.9400    0.0000 C   0  0
   20.5160   -9.0850    0.0000 C   0  0
   20.2360   -9.8610    0.0000 C   0  0  2  0  0  0
   20.7680  -10.4920    0.0000 C   0  0  2  0  0  0
   19.4240  -10.0060    0.0000 C   0  0  1  0  0  0
   19.1430  -10.7820    0.0000 C   0  0  2  0  0  0
   19.6750  -11.4130    0.0000 C   0  0
   20.4870  -11.2680    0.0000 C   0  0
   18.7720   -9.5000    0.0000 C   0  0
   18.0890   -9.9630    0.0000 C   0  0
   18.3190  -10.7550    0.0000 C   0  0  2  0  0  0
   24.0160   -9.9110    0.0000 O   0  0
   18.7830  -11.5240    0.0000 C   0  0
   17.8120  -11.4060    0.0000 C   0  0
   21.2990  -11.1220    0.0000 C   0  0
   18.1230  -12.1710    0.0000 O   0  0
   16.9950  -11.2940    0.0000 N   0  0
   16.6840  -10.5300    0.0000 C   0  0
   17.4480  -10.2190    0.0000 C   0  0
   15.9200  -10.8400    0.0000 C   0  0
   16.3730   -9.7650    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  1  0
  2 18  2  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  1
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <Synonyms>
Finasteride

> <Source_Id>
HMDB01984

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Finasteride

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12564

> <Molecular_Formula>
C23H36N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.277678

$$$$

  SciTegic01210910592D

 68 72  0  0  1  0            999 V2000
   31.2240  -10.2800    0.0000 C   0  0  2  0  0  0
   31.2240  -11.1050    0.0000 C   0  0  1  0  0  0
   30.5090  -11.5180    0.0000 C   0  0  1  0  0  0
   29.7950  -11.1050    0.0000 O   0  0
   29.7950  -10.2800    0.0000 C   0  0  2  0  0  0
   30.5090   -9.8680    0.0000 C   0  0  1  0  0  0
   29.0800   -9.8680    0.0000 O   0  0
   28.3660  -10.2800    0.0000 C   0  0  1  0  0  0
   27.6520   -9.8680    0.0000 C   0  0  1  0  0  0
   26.9370  -10.2800    0.0000 C   0  0  2  0  0  0
   26.9370  -11.1050    0.0000 C   0  0  1  0  0  0
   27.6520  -11.5180    0.0000 O   0  0
   28.3660  -11.1050    0.0000 C   0  0  2  0  0  0
   30.5090   -9.0430    0.0000 O   0  0
   31.9380   -9.8680    0.0000 O   0  0
   31.9380  -11.5180    0.0000 O   0  0
   30.5090  -12.3430    0.0000 C   0  0
   29.0800  -11.5180    0.0000 C   0  0
   29.0800  -12.3430    0.0000 O   0  0
   26.2230  -11.5180    0.0000 O   0  0
   26.2230  -12.3430    0.0000 C   0  0  1  0  0  0
   27.6520   -9.0430    0.0000 O   0  0
   28.3660   -8.6300    0.0000 C   0  0  2  0  0  0
   28.3660   -7.8050    0.0000 O   0  0
   29.0800   -7.3930    0.0000 C   0  0  1  0  0  0
   29.7950   -7.8050    0.0000 C   0  0  1  0  0  0
   29.7950   -8.6300    0.0000 C   0  0  1  0  0  0
   29.0800   -9.0430    0.0000 C   0  0  1  0  0  0
   29.0800   -6.5680    0.0000 C   0  0
   29.7950   -6.1550    0.0000 O   0  0
   30.5090   -7.3930    0.0000 O   0  0
   30.6150   -8.5440    0.0000 O   0  0
   29.5650   -9.7100    0.0000 O   0  0
   26.9370  -12.7550    0.0000 C   0  0  2  0  0  0
   26.9370  -13.5800    0.0000 C   0  0  2  0  0  0
   26.2230  -13.9930    0.0000 O   0  0
   25.5080  -13.5800    0.0000 C   0  0  2  0  0  0
   25.5080  -12.7550    0.0000 C   0  0  2  0  0  0
   24.7940  -13.9930    0.0000 O   0  0
   24.7940  -14.8180    0.0000 C   0  0  1  0  0  0
   24.0790  -15.2300    0.0000 C   0  0  2  0  0  0
   25.5080  -15.2300    0.0000 C   0  0  2  0  0  0
   25.9930  -15.8980    0.0000 O   0  0
   26.2230  -14.8180    0.0000 C   0  0
   26.7080  -14.1500    0.0000 O   0  0
   24.0790  -16.0550    0.0000 O   0  0
   23.3650  -14.8180    0.0000 C   0  0  2  0  0  0
   24.7940  -16.4680    0.0000 C   0  0  2  0  0  0
   25.5080  -16.0550    0.0000 O   0  0
   26.2230  -16.4680    0.0000 C   0  0  2  0  0  0
   26.2230  -17.2930    0.0000 C   0  0  2  0  0  0
   25.5080  -17.7050    0.0000 C   0  0  2  0  0  0
   24.7940  -17.2930    0.0000 C   0  0  2  0  0  0
   24.0790  -17.7050    0.0000 O   0  0
   23.3650  -13.9930    0.0000 O   0  0
   22.6500  -15.2300    0.0000 C   0  0
   25.5080  -18.5300    0.0000 O   0  0
   26.9370  -17.7050    0.0000 O   0  0
   26.9370  -16.0550    0.0000 C   0  0
   27.6520  -12.3430    0.0000 O   0  0
   27.6520  -13.9930    0.0000 C   0  0
   28.3660  -13.5800    0.0000 O   0  0
   24.7940  -12.3430    0.0000 O   0  0
   26.2230   -9.8680    0.0000 N   0  0
   21.9360  -14.8180    0.0000 O   0  0
   26.2230   -9.0430    0.0000 C   0  0
   25.5080   -8.6300    0.0000 O   0  0
   26.9370   -8.6300    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 15  1  6
  2  3  1  0
  2 16  1  6
  3  4  1  0
  3 17  1  6
  4  5  1  0
  5  6  1  0
  5  7  1  1
  6 14  1  1
  8  7  1  6
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 22  1  1
 10 11  1  0
 10 64  1  6
 11 12  1  0
 11 20  1  1
 12 13  1  0
 13 18  1  1
 18 19  1  0
 21 20  1  1
 21 34  1  0
 21 38  1  0
 23 22  1  6
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 29  1  6
 26 27  1  0
 26 31  1  6
 27 28  1  0
 27 32  1  6
 28 33  1  1
 29 30  1  0
 34 35  1  0
 34 60  1  1
 35 36  1  0
 35 61  1  1
 36 37  1  0
 37 38  1  0
 37 39  1  1
 38 63  1  6
 40 39  1  6
 40 41  1  0
 40 42  1  0
 41 46  1  6
 41 47  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 48 46  1  6
 47 55  1  1
 47 56  1  0
 48 49  1  0
 48 53  1  0
 49 50  1  0
 50 51  1  0
 50 59  1  1
 51 52  1  0
 51 58  1  1
 52 53  1  0
 52 57  1  1
 53 54  1  6
 56 65  2  0
 61 62  1  0
 64 66  1  0
 66 67  2  0
 66 68  1  0
M  END
> <Synonyms>
Lacto-N-difucopentaose II

> <Source_Id>
HMDB01986

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-difucopentaose II

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]([C@H](O)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]3NC(
=O)C)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12565

> <Molecular_Formula>
C38H65NO29

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.364234

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   15.6260  -13.2730    0.0000 C   0  0
   14.9120  -13.6850    0.0000 C   0  0
   14.1970  -13.2730    0.0000 O   0  0
   14.9120  -14.5100    0.0000 O   0  0
   16.3410  -12.8600    0.0000 C   0  0
   17.0550  -13.2730    0.0000 C   0  0
   15.2140  -12.5580    0.0000 O   0  0
   16.0390  -13.9870    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
M  END
> <Synonyms>
2-Hydroxy-2-methylbutyric acid

> <Source_Id>
HMDB01987

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxy-2-methylbutyric acid

> <Canonical_Smiles>
CCC(C)(O)C(=O)O

> <MMDid>
12566

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   13.0510   -5.0440    0.0000 C   0  0
   13.7650   -5.4570    0.0000 C   0  0
   12.3360   -5.4570    0.0000 C   0  0
   13.7650   -6.2820    0.0000 C   0  0
   12.3360   -6.2820    0.0000 C   0  0
   13.0510   -6.6940    0.0000 C   0  0
   13.0510   -4.2190    0.0000 C   0  0
   12.3360   -3.8070    0.0000 O   0  0
   13.7650   -3.8070    0.0000 O   0  0
   13.0510   -7.5190    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
4-Hydroxycyclohexylcarboxylic acid
trans-4-hydroxycyclohexanecarboxylate

> <Source_Id>
HMDB01988
4-HYDROXYCYCLOHEXANECARBOXYLATE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-Hydroxycyclohexylcarboxylic acid

> <Canonical_Smiles>
OC1CCC(CC1)C(=O)O

> <MMDid>
12567

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   14.8260  -10.5140    0.0000 C   0  0
   14.1110  -10.9270    0.0000 C   0  0
   13.3970  -10.5140    0.0000 O   0  0
   14.1110  -11.7520    0.0000 O   0  0
   15.5400  -10.1020    0.0000 C   0  0
   15.5400   -9.2770    0.0000 O   0  0
   14.4130   -9.8000    0.0000 C   0  0
   15.2380  -11.2290    0.0000 C   0  0
   16.2540  -10.5140    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  2  4  2  0
  5  6  2  0
  5  9  1  0
M  END
> <Synonyms>
Dimethylmalonic acid

> <Source_Id>
HMDB02001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dimethylmalonic acid

> <Canonical_Smiles>
CC(C)(C(=O)O)C(=O)O

> <MMDid>
12568

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    3.8870   -0.9320    0.0000 S   0  0
    6.7450   -0.1070    0.0000 O   0  0
    3.1730   -1.3440    0.0000 O   0  0
    7.4600   -1.3440    0.0000 O   0  0
    6.0310   -2.1700    0.0000 N   0  0
    6.0310   -1.3440    0.0000 C   0  0
    4.6020   -1.3440    0.0000 C   0  0
    5.3160   -0.9320    0.0000 C   0  0
    3.8870   -0.1070    0.0000 C   0  0
    6.7450   -0.9320    0.0000 C   0  0
  1  3  2  0
  1  7  1  0
  1  9  1  0
  2 10  1  0
  4 10  2  0
  5  6  1  0
  6  8  1  0
  6 10  1  0
  7  8  1  0
M  END
> <Synonyms>
Methionine sulfoxide
L-methionine sulfoxide
Methionine Sulfoxide
S-Oxymethionine

> <Source_Id>
HMDB02005
L-METHIONINE_SULFOXIDE
DB02235
DB02467

> <Source>
HMDB
BioCyc
DrugBank
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
Methionine sulfoxide

> <Canonical_Smiles>
CS(=O)CCC(N)C(=O)O

> <MMDid>
12569

> <Molecular_Formula>
C5H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.045965

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    2.0470   -0.6360    0.0000 O   0  0
    2.7610    0.6020    0.0000 O   0  0
   15.6220   -0.2240    0.0000 C   0  0
   14.9070   -0.6360    0.0000 C   0  0
   16.3360   -0.6360    0.0000 C   0  0
   14.1930   -0.2240    0.0000 C   0  0
   17.0500   -0.2240    0.0000 C   0  0
   13.4780   -0.6360    0.0000 C   0  0
   17.7650   -0.6360    0.0000 C   0  0
   12.7640   -0.2240    0.0000 C   0  0
   18.4790   -0.2240    0.0000 C   0  0
   12.0490   -0.6360    0.0000 C   0  0
   19.1940   -0.6360    0.0000 C   0  0
    2.7610   -0.2240    0.0000 C   0  0
   11.3350   -0.2240    0.0000 C   0  0
   10.6200   -0.6360    0.0000 C   0  0
    3.4760   -0.6360    0.0000 C   0  0
    4.1900   -0.2240    0.0000 C   0  0
    9.9060   -0.2240    0.0000 C   0  0
    9.1910   -0.6360    0.0000 C   0  0
    4.9040   -0.6360    0.0000 C   0  0
    5.6190   -0.2240    0.0000 C   0  0
    8.4770   -0.2240    0.0000 C   0  0
    7.7620   -0.6360    0.0000 C   0  0
    6.3330   -0.6360    0.0000 C   0  0
    7.0480   -0.2240    0.0000 C   0  0
  1 14  1  0
  2 14  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 15  1  0
 14 17  1  0
 15 16  2  0
 16 19  1  0
 17 18  2  0
 18 21  1  0
 19 20  2  0
 20 23  1  0
 21 22  2  0
 22 25  1  0
 23 24  2  0
 24 26  1  0
 25 26  2  0
M  END
> <Synonyms>
Tetracosahexaenoic acid

> <Source_Id>
HMDB02007

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetracosahexaenoic acid

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
12570

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    2.5730    0.1040    0.0000 O   0  0
    5.4310    0.9290    0.0000 O   0  0
    6.1450   -0.3080    0.0000 O   0  0
    4.0020    0.1040    0.0000 C   0  0
    3.2870   -0.3080    0.0000 C   0  0
    4.7160   -0.3080    0.0000 C   0  0
    4.0020    0.9290    0.0000 C   0  0
    5.4310    0.1040    0.0000 C   0  0
  1  5  1  0
  2  8  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
M  END
> <Synonyms>
4-Hydroxyisovaleric acid

> <Source_Id>
HMDB02011

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxyisovaleric acid

> <Canonical_Smiles>
CC(CO)CC(=O)O

> <MMDid>
12571

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    4.3490    1.5060    0.0000 O   0  0
    4.3490   -0.1440    0.0000 O   0  0
    2.9200    2.3310    0.0000 O   0  0
    2.9200   -0.9690    0.0000 O   0  0
    1.4910    1.5060    0.0000 C   0  0
    5.0630    1.0940    0.0000 C   0  0
    5.0630    0.2690    0.0000 C   0  0
    0.0620    2.3310    0.0000 C   0  0
    0.7760    3.5690    0.0000 C   0  0
    1.4910   -0.1440    0.0000 C   0  0
    0.7760    2.7440    0.0000 C   0  0
    1.4910    2.3310    0.0000 C   0  0
    2.9200    1.5060    0.0000 C   0  0
    2.9200   -0.1440    0.0000 C   0  0
    3.6340    1.0940    0.0000 C   0  0
    3.6340    0.2690    0.0000 C   0  0
    2.2060    1.0940    0.0000 C   0  0
    2.2060    0.2690    0.0000 C   0  0
  1  6  1  0
  1 15  1  0
  2  7  1  0
  2 16  1  0
  3 13  2  0
  4 14  2  0
  5 12  1  0
  5 17  1  0
  8 11  1  0
  9 11  1  0
 10 18  1  0
 11 12  2  0
 13 15  1  0
 13 17  1  0
 14 16  1  0
 14 18  1  0
 15 16  2  0
 17 18  2  0
M  END
> <Synonyms>
Ubiquinone

> <Source_Id>
HMDB02012

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ubiquinone

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C

> <MMDid>
12572

> <Molecular_Formula>
C14H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.12051

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
    1.9770   -4.4840    0.0000 N   0  3
    1.2620   -4.0710    0.0000 C   0  0
    1.2620   -3.2460    0.0000 C   0  0
    0.5480   -2.8340    0.0000 C   0  0
   -0.1670   -3.2460    0.0000 C   0  0
   -0.8810   -2.8340    0.0000 O   0  5
    1.5640   -5.1980    0.0000 C   0  0
    2.6910   -4.8960    0.0000 C   0  0
    2.3890   -3.7690    0.0000 C   0  0
    1.9770   -2.8340    0.0000 O   0  0
    2.6910   -3.2460    0.0000 C   0  0
    3.4060   -2.8340    0.0000 C   0  0
    4.1200   -3.2460    0.0000 C   0  0
    5.5490   -3.2460    0.0000 C   0  0
    5.5490   -4.0710    0.0000 C   0  0
    4.8350   -4.4840    0.0000 C   0  0
    4.8350   -5.3090    0.0000 C   0  0
    5.5490   -5.7210    0.0000 C   0  0
    5.5490   -6.5460    0.0000 C   0  0
    6.2640   -6.9590    0.0000 C   0  0
    6.2640   -7.7840    0.0000 C   0  0
    6.9780   -8.1960    0.0000 C   0  0
    6.9780   -9.0210    0.0000 C   0  0
    2.6910   -4.0710    0.0000 O   0  0
   -0.1670   -4.0710    0.0000 O   0  0
    4.8350   -2.8340    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5 25  2  0
 10 11  1  0
 11 12  1  0
 11 24  2  0
 12 13  1  0
 13 26  1  0
 14 15  2  0
 14 26  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2   1   1   6  -1
M  END
> <Synonyms>
cis-5-Tetradecenoylcarnitine

> <Source_Id>
HMDB02014

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-5-Tetradecenoylcarnitine

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12573

> <Molecular_Formula>
C21H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.287909

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    4.7930    0.5070    0.0000 S   0  0
    3.7440   -2.3670    0.0000 O   0  0
    2.7840    1.8380    0.0000 O   0  0
    2.4560   -1.7470    0.0000 O   0  0
    1.8930    0.7200    0.0000 O   0  0
    3.1230   -0.2970    0.0000 N   0  0
    3.6370   -0.9420    0.0000 C   0  0  2  0  0  0
    4.9760   -0.2970    0.0000 C   0  0
    4.4620   -0.9420    0.0000 C   0  0
    4.0500    0.8650    0.0000 C   0  0
    3.2790   -1.6850    0.0000 C   0  0
    2.6610    1.0220    0.0000 C   0  0
    3.3060    0.5070    0.0000 C   0  0
  1  8  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 11  2  0
  5 12  2  0
  6  7  1  0
  6 13  2  0
  7  9  1  0
  7 11  1  6
  8  9  1  0
 10 13  1  0
 12 13  1  0
M  END
> <Synonyms>
Cystathionine ketimine

> <Source_Id>
HMDB02015

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cystathionine ketimine

> <Canonical_Smiles>
OC(=O)[C@H]1CCSCC(=N1)C(=O)O

> <MMDid>
12574

> <Molecular_Formula>
C7H9NO4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.02523

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    0.3570    0.4420    0.0000 C   0  0
    0.3570   -0.3830    0.0000 C   0  0
   -0.3570   -0.7960    0.0000 C   0  0
   -1.0720   -0.3830    0.0000 C   0  0
   -1.0720    0.4420    0.0000 C   0  0
   -0.3570    0.8540    0.0000 C   0  0
   -0.3570    1.6800    0.0000 C   0  0
   -1.0720    2.0920    0.0000 C   0  0
   -1.7860    1.6800    0.0000 O   0  0
   -1.0720    2.9170    0.0000 O   0  0
    0.3570    2.0920    0.0000 N   0  0
   -0.3570   -1.6200    0.0000 C   0  0
   -1.0720   -2.0330    0.0000 O   0  0
    0.3570   -2.0330    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3 12  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  8 10  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
4-Carboxyphenylglycine

> <Source_Id>
HMDB02016

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Carboxyphenylglycine

> <Canonical_Smiles>
NC(C(=O)O)c1ccc(cc1)C(=O)O

> <MMDid>
12575

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   -4.2870   -5.3670    0.0000 C   0  0
   -5.0010   -5.7800    0.0000 C   0  0
   -5.0010   -6.6050    0.0000 C   0  0
   -4.2870   -7.0170    0.0000 C   0  0
   -3.5720   -6.6050    0.0000 C   0  0
   -3.5720   -5.7800    0.0000 C   0  0
   -4.6740   -4.6390    0.0000 C   0  0
   -3.9000   -4.6390    0.0000 C   0  0
   -2.8580   -7.0170    0.0000 C   0  0
   -5.7160   -7.0170    0.0000 O   0  0
   -2.8580   -5.3670    0.0000 C   0  0
   -2.8580   -4.5420    0.0000 C   0  0
   -2.1430   -4.1300    0.0000 C   0  0
   -2.1430   -3.3050    0.0000 C   0  0
   -1.4290   -4.5420    0.0000 C   0  0
   -1.4290   -2.8920    0.0000 C   0  0
   -1.4290   -2.0670    0.0000 C   0  0
   -0.7140   -1.6550    0.0000 C   0  0
   -0.7140   -0.8300    0.0000 C   0  0
    0.0000   -2.0670    0.0000 C   0  0
    0.0000   -0.4170    0.0000 C   0  0
    0.0000    0.4080    0.0000 C   0  0
    0.7140    0.8200    0.0000 C   0  0
    0.7140    1.6450    0.0000 C   0  0
    1.4290    2.0580    0.0000 C   0  0
    0.0000    2.0580    0.0000 C   0  0
    1.4290    2.8830    0.0000 C   0  0
    2.1430    3.2950    0.0000 C   0  0
    2.1430    4.1200    0.0000 C   0  0
    2.8580    4.5330    0.0000 C   0  0
    2.8580    5.3580    0.0000 C   0  0
    3.5720    5.7700    0.0000 C   0  0
    1.4290    4.5330    0.0000 C   0  0
    4.2870    5.3580    0.0000 C   0  0
    3.5720    6.5950    0.0000 C   0  0
    4.2870    7.0080    0.0000 C   0  0
    3.7560    4.7260    0.0000 C   0  0
    5.0010    6.5950    0.0000 C   0  0
    5.0010    5.7700    0.0000 C   0  0
    4.8170    4.7260    0.0000 C   0  0
    5.7160    7.0080    0.0000 O   0  0
    2.8580    7.0080    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  1  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  2  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  0
M  END
> <Synonyms>
3'-hydroxy-e,e-caroten-3-one

> <Source_Id>
HMDB02020

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3'-hydroxy-e,e-caroten-3-one

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(=CC(=O)CC1(C)C)C)\C=C\C=C(/C)\C=C\C2C(=CC(O)CC2(C)C)C

> <MMDid>
12576

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   -0.8660    0.9480    0.0000 C   0  0  1  0  0  0
   -0.1980    0.4630    0.0000 C   0  0  1  0  0  0
   -0.4530   -0.3220    0.0000 C   0  0  1  0  0  0
   -1.2780   -0.3220    0.0000 C   0  0  2  0  0  0
   -1.5330    0.4630    0.0000 O   0  0
    0.5870    0.7180    0.0000 O   0  0
    0.0320   -0.9890    0.0000 O   0  0
   -0.8660    1.7730    0.0000 N   0  0
   -1.7630   -0.9890    0.0000 C   0  0
   -2.5830   -0.9030    0.0000 O   0  0
   -2.9190   -0.1490    0.0000 P   0  0
   -2.1650    0.1860    0.0000 O   0  0
   -3.6730   -0.4850    0.0000 O   0  0
   -3.2540    0.6040    0.0000 O   0  0
   -1.5800    2.1850    0.0000 C   0  0
   -2.2940    1.7730    0.0000 C   0  0
   -3.0090    2.1850    0.0000 N   0  0
   -1.5800    3.0100    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  8  1  1
  2  3  1  0
  2  6  1  6
  3  4  1  0
  3  7  1  6
  4  5  1  0
  4  9  1  1
  8 15  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 15 16  1  0
 15 18  2  0
 16 17  1  0
M  END
> <Synonyms>
Glycineamideribotide

> <Source_Id>
HMDB02022

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycineamideribotide

> <Canonical_Smiles>
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
12577

> <Molecular_Formula>
C7H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.056605

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    7.3540    0.6930    0.0000 O   0  0
    3.0680   -0.1320    0.0000 O   0  0
    6.6400    1.9300    0.0000 O   0  0
    2.3530    1.1050    0.0000 O   0  0
    5.9250    0.6930    0.0000 C   0  0
    5.2110    1.1050    0.0000 C   0  0
    4.4960    0.6930    0.0000 C   0  0
    5.9250   -0.1320    0.0000 C   0  0
    3.7820    1.1050    0.0000 C   0  0
    6.6400   -0.5450    0.0000 C   0  0
    6.6400    1.1050    0.0000 C   0  0
    3.0680    0.6930    0.0000 C   0  0
  1 11  1  0
  2 12  1  0
  3 11  2  0
  4 12  2  0
  5  6  1  0
  5  8  1  0
  5 11  1  0
  6  7  1  0
  7  9  1  0
  8 10  1  0
  9 12  1  0
M  END
> <Synonyms>
Ethyladipic acid

> <Source_Id>
HMDB02023

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethyladipic acid

> <Canonical_Smiles>
CCC(CCCC(=O)O)C(=O)O

> <MMDid>
12578

> <Molecular_Formula>
C8H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.08921

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    4.7990    2.6390    0.0000 O   0  0
    6.1960    2.3420    0.0000 O   0  0
    3.7880    1.5100    0.0000 N   0  0
    3.3760    0.2400    0.0000 N   0  0
    4.4560    1.0250    0.0000 C   0  0
    5.2400    1.2800    0.0000 C   0  0
    4.2010    0.2400    0.0000 C   0  0
    3.1210    1.0250    0.0000 C   0  0
    5.4120    2.0870    0.0000 C   0  0
  1  9  1  0
  2  9  2  0
  3  5  1  0
  3  8  1  0
  4  7  1  0
  4  8  2  0
  5  6  1  0
  5  7  2  0
  6  9  1  0
M  END
> <Synonyms>
Imidazoleacetic acid
4-imidazoleacetate

> <Source_Id>
HMDB02024
4-IMIDAZOLEACETATE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Imidazoleacetic acid

> <Canonical_Smiles>
OC(=O)Cc1cnc[nH]1

> <MMDid>
12579

> <Molecular_Formula>
C5H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.042928

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    1.0890   -0.5410    0.0000 C   0  0
    1.8040   -0.1280    0.0000 C   0  0
    2.5180   -0.5410    0.0000 C   0  0
    3.2320   -0.9530    0.0000 C   0  0
    3.9470   -0.5410    0.0000 C   0  0
    0.3740   -0.1280    0.0000 O   0  0
    1.0890   -1.3660    0.0000 O   0  0
    3.9470    0.2840    0.0000 O   0  0
    4.6610   -0.9530    0.0000 O   0  0
    2.1050   -1.2550    0.0000 O   0  0
    2.9300    0.1740    0.0000 C   0  0
    1.8040    0.6970    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  3 10  1  0
  3 11  1  0
  4  5  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Synonyms>
2,3-Dimethyl-3-hydroxyglutaric acid

> <Source_Id>
HMDB02025

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,3-Dimethyl-3-hydroxyglutaric acid

> <Canonical_Smiles>
CC(C(=O)O)C(C)(O)CC(=O)O

> <MMDid>
12580

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   16.0280   -4.8920    0.0000 O   0  0
   13.2180   -3.2420    0.0000 O   0  0
   17.4560   -2.4170    0.0000 O   0  0
   14.5280   -2.5750    0.0000 N   0  0
   14.5280   -3.9100    0.0000 N   0  0
   16.7420   -3.6550    0.0000 N   0  0
   16.0280   -2.4170    0.0000 N   0  0
   15.3130   -2.8300    0.0000 C   0  0
   15.3130   -3.6550    0.0000 C   0  0
   16.0280   -4.0670    0.0000 C   0  0
   14.0440   -3.2420    0.0000 C   0  0
   16.7420   -2.8300    0.0000 C   0  0
   14.2740   -1.7900    0.0000 C   0  0
   17.4560   -4.0670    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 12  2  0
  4  8  1  0
  4 11  1  0
  4 13  1  0
  5  9  1  0
  5 11  1  0
  6 10  1  0
  6 12  1  0
  6 14  1  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
1,9-Dimethyluric acid

> <Source_Id>
HMDB02026

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,9-Dimethyluric acid

> <Canonical_Smiles>
CN1C(=O)NC2=C(NC(=O)N2C)C1=O

> <MMDid>
12581

> <Molecular_Formula>
C7H8N4O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.059641

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   14.3540   -7.5840    0.0000 C   0  0
   13.8020   -8.1980    0.0000 C   0  0  1  0  0  0
   14.0570   -8.9820    0.0000 C   0  0
   14.8640   -9.1540    0.0000 C   0  0
   15.4160   -8.5410    0.0000 C   0  0  2  0  0  0
   15.1610   -7.7560    0.0000 C   0  0
   15.1190   -9.9380    0.0000 C   0  0
   15.9260  -10.1100    0.0000 C   0  0
   16.4780   -9.4970    0.0000 C   0  0
   16.2230   -8.7120    0.0000 C   0  0
   17.2840   -9.6680    0.0000 C   0  0  1  0  0  0
   17.8370   -9.0550    0.0000 C   0  0  2  0  0  0
   17.5820   -8.2710    0.0000 C   0  0
   16.7750   -8.0990    0.0000 C   0  0
   17.6970  -10.3830    0.0000 C   0  0
   18.5040  -10.2110    0.0000 C   0  0
   18.5900   -9.3910    0.0000 C   0  0  2  0  0  0
   12.9950   -8.0260    0.0000 O   0  0
   18.4500   -8.5030    0.0000 C   0  0
   19.3050   -8.9780    0.0000 C   0  0  2  0  0  0
   15.9680   -7.9280    0.0000 C   0  0
   19.3050   -8.1530    0.0000 C   0  0
   20.0190   -9.3910    0.0000 C   0  0
   20.7340   -8.9780    0.0000 C   0  0
   21.4480   -9.3910    0.0000 C   0  0
   22.1630   -8.9780    0.0000 C   0  0
   22.1630   -8.1530    0.0000 C   0  0
   22.8770   -9.3910    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  6
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
8-Dehydrocholesterol

> <Source_Id>
HMDB02027

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Dehydrocholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3

> <MMDid>
12582

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   16.2040  -10.8280    0.0000 C   0  0
   16.9190  -11.2410    0.0000 C   0  0
   16.9190  -12.0660    0.0000 C   0  0
   16.2040  -12.4780    0.0000 C   0  0
   15.4900  -12.0660    0.0000 C   0  0
   15.4900  -11.2410    0.0000 C   0  0
   16.2040  -10.0030    0.0000 O   0  0
   17.6330  -10.8280    0.0000 O   0  0
   14.7760  -12.4780    0.0000 C   0  0
   14.0610  -12.0660    0.0000 C   0  0  1  0  0  0
   13.3460  -12.4780    0.0000 C   0  0
   14.0610  -11.2410    0.0000 N   0  0
   13.3460  -13.3030    0.0000 O   0  0
   12.6320  -12.0660    0.0000 O   0  0
   16.9190   -9.5910    0.0000 S   0  0
   17.3310  -10.3050    0.0000 O   0  0
   16.5060   -8.8760    0.0000 O   0  0
   17.6330   -9.1780    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  7 15  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  2  0
 11 14  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
M  END
> <Synonyms>
DOPA sulfate

> <Source_Id>
HMDB02028

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DOPA sulfate

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)c(OS(=O)(=O)O)c1)C(=O)O

> <MMDid>
12583

> <Molecular_Formula>
C9H11NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.025625

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    8.1710   -6.3050    0.0000 O   0  0
    8.1710   -7.1300    0.0000 C   0  0
    8.8860   -5.8930    0.0000 C   0  0  2  0  0  0
    8.8860   -7.5430    0.0000 C   0  0  2  0  0  0
    9.6000   -6.3050    0.0000 C   0  0  2  0  0  0
    9.6000   -7.1300    0.0000 C   0  0  2  0  0  0
    8.8860   -8.3680    0.0000 O   0  0
   10.3140   -7.5430    0.0000 O   0  0
   10.3140   -5.8930    0.0000 O   0  0
    8.4980   -5.1640    0.0000 O   0  0
    9.2730   -5.1640    0.0000 C   0  0
   10.0970   -5.1360    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3 10  1  1
  3 11  1  6
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  1
  6  8  1  6
 11 12  1  0
M  END
> <Synonyms>
Fructosamine

> <Source_Id>
HMDB02030

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fructosamine

> <Canonical_Smiles>
NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
12584

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   14.5480   -9.1060    0.0000 C   0  0
   14.5480   -9.9310    0.0000 C   0  0
   15.2630   -8.6940    0.0000 C   0  0
   15.2630  -10.3440    0.0000 N   0  0
   15.9770   -9.1060    0.0000 N   0  0
   15.9770   -9.9310    0.0000 C   0  0
   13.7640  -10.1860    0.0000 N   0  0
   13.2790   -9.5180    0.0000 C   0  0
   13.7640   -8.8510    0.0000 N   0  0
   16.6920  -10.3440    0.0000 N   0  0
   15.2630   -7.8680    0.0000 O   0  0
   12.4540   -9.5180    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  9  1  0
  2  4  1  0
  2  7  1  0
  3  5  1  0
  3 11  2  0
  4  6  2  0
  5  6  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  8 12  2  0
M  END
> <Synonyms>
8-Hydroxyguanine

> <Source_Id>
HMDB02032

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Hydroxyguanine

> <Canonical_Smiles>
NC1=NC2=C(NC(=O)N2)C(=O)N1

> <MMDid>
12585

> <Molecular_Formula>
C5H5N5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.044325

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    6.1130    1.4940    0.0000 S   0  0
    9.6850    1.0810    0.0000 O   0  0
    3.2550    0.6690    0.0000 O   0  0
    6.5250    2.2080    0.0000 O   0  0
    5.7000    0.7790    0.0000 O   0  0
    8.9710    2.3190    0.0000 O   0  0
    2.5400    1.9060    0.0000 O   0  0
    8.2560    0.2560    0.0000 N   0  0
    3.9690    2.7310    0.0000 N   0  0
    8.2560    1.0810    0.0000 C   0  0
    3.9690    1.9060    0.0000 C   0  0
    5.3980    1.9060    0.0000 C   0  0
    6.8270    1.0810    0.0000 C   0  0
    7.5420    1.4940    0.0000 C   0  0
    4.6840    1.4940    0.0000 C   0  0
    8.9710    1.4940    0.0000 C   0  0
    3.2550    1.4940    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1 12  1  0
  1 13  1  0
  2 16  1  0
  3 17  1  0
  6 16  2  0
  7 17  2  0
  8 10  1  0
  9 11  1  0
 10 14  1  0
 10 16  1  0
 11 15  1  0
 11 17  1  0
 12 15  1  0
 13 14  1  0
M  END
> <Synonyms>
Homolanthionine

> <Source_Id>
HMDB02034

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homolanthionine

> <Canonical_Smiles>
NC(CCS(=O)(=O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
12586

> <Molecular_Formula>
C8H16N2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.072909

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   11.9530   -9.1320    0.0000 Cl  0  2
   12.3650   -8.4170    0.0000 O   0  0
   12.3650   -9.8460    0.0000 O   0  5
   11.1280   -9.1320    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  3   1   2   3  -1   4  -1
M  END
> <Synonyms>
Chloric acid

> <Source_Id>
HMDB02036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chloric acid

> <Canonical_Smiles>
O[Cl+2]([O-])[O-]

> <MMDid>
12587

> <Molecular_Formula>
ClHO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.96142271

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
    3.8550    0.7870    0.0000 O   0  0
    2.8160   -0.2530    0.0000 N   0  0
    1.9910   -0.2530    0.0000 C   0  0
    1.7360    0.5320    0.0000 C   0  0
    2.4030    1.0170    0.0000 C   0  0
    3.0710    0.5320    0.0000 C   0  0
  1  6  2  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
2-Pyrrolidinone

> <Source_Id>
HMDB02039

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Pyrrolidinone

> <Canonical_Smiles>
O=C1CCCN1

> <MMDid>
12588

> <Molecular_Formula>
C4H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
85.052764

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   26.3180   -5.6050    0.0000 O   0  0
   27.7460  -10.5550    0.0000 O   0  0
   26.3180  -10.5550    0.0000 O   0  0
   25.6030   -5.1930    0.0000 C   0  0
   27.0320  -10.1430    0.0000 C   0  0
   27.0320   -9.3180    0.0000 C   0  0
   26.3180   -8.9050    0.0000 C   0  0
   26.3180   -6.4300    0.0000 C   0  0
   26.3180   -8.0800    0.0000 C   0  0
   27.0320   -6.8430    0.0000 C   0  0
   25.6030   -6.8430    0.0000 C   0  0
   25.6030   -7.6680    0.0000 C   0  0
   27.0320   -7.6680    0.0000 C   0  0
  1  4  1  0
  1  8  1  0
  2  5  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8 10  1  0
  8 11  2  0
  9 12  2  0
  9 13  1  0
 10 13  2  0
 11 12  1  0
M  END
> <Synonyms>
4-Methoxycinnamic acid

> <Source_Id>
HMDB02040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Methoxycinnamic acid

> <Canonical_Smiles>
COc1ccc(\C=C\C(=O)O)cc1

> <MMDid>
12589

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   -1.7380   -0.7010    0.0000 C   0  0
   -2.4530   -0.2890    0.0000 C   0  0
   -2.4530    0.5360    0.0000 C   0  0
   -1.7380    0.9490    0.0000 C   0  0
   -1.0240    0.5360    0.0000 C   0  0
   -1.0240   -0.2890    0.0000 C   0  0
   -0.3100   -0.7010    0.0000 C   0  0
    0.4050   -0.2890    0.0000 C   0  0
    1.1190   -0.7010    0.0000 C   0  0
    1.8340   -0.2890    0.0000 N   0  0
    2.5480   -0.7010    0.0000 C   0  0
    3.2630   -0.2890    0.0000 C   0  0
    3.2630    0.5360    0.0000 O   0  0
   -0.3100   -1.5260    0.0000 O   0  0
    3.9770   -0.7010    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  2  0
M  END
> <Synonyms>
3-Phenylpropionylglycine

> <Source_Id>
HMDB02042

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Phenylpropionylglycine

> <Canonical_Smiles>
OC(=O)CNCCC(=O)c1ccccc1

> <MMDid>
12590

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   29.5810   -5.7640    0.0000 O   0  0
   30.2950   -7.0020    0.0000 O   0  0
   28.1520   -6.5890    0.0000 C   0  0
   27.4370   -7.0020    0.0000 C   0  0
   28.8660   -7.0020    0.0000 C   0  0
   26.7230   -6.5890    0.0000 C   0  0
   29.5810   -6.5890    0.0000 C   0  0
   26.0080   -7.0020    0.0000 C   0  0
   26.0080   -7.8260    0.0000 C   0  0
   25.2940   -6.5890    0.0000 C   0  0
   25.2940   -8.2390    0.0000 C   0  0
   24.5790   -7.0020    0.0000 C   0  0
   24.5790   -7.8260    0.0000 C   0  0
  1  7  1  0
  2  7  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
5-Phenylvaleric acid
5-Phenylvaleric Acid

> <Source_Id>
HMDB02043
DB04051

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
5-Phenylvaleric acid

> <Canonical_Smiles>
OC(=O)CCCCc1ccccc1

> <MMDid>
12591

> <Molecular_Formula>
C11H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.09938

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   14.8970   -9.8740    0.0000 N   0  0
   14.6420  -10.6590    0.0000 C   0  0  1  0  0  0
   15.1270  -11.3260    0.0000 C   0  0  1  0  0  0
   13.8580  -10.9140    0.0000 O   0  0
   14.6420  -11.9940    0.0000 C   0  0  1  0  0  0
   13.8580  -11.7390    0.0000 C   0  0  1  0  0  0
   13.1900  -12.2240    0.0000 C   0  0
   13.2760  -13.0440    0.0000 O   0  0
   14.8970  -12.7780    0.0000 O   0  0
   15.6820   -8.7940    0.0000 C   0  0
   15.6820   -9.6190    0.0000 C   0  0
   16.3960   -8.3820    0.0000 C   0  0
   16.3960  -10.0320    0.0000 N   0  0
   17.1110   -8.7940    0.0000 N   0  0
   17.1110   -9.6190    0.0000 C   0  0
   14.4120   -9.2070    0.0000 C   0  0
   14.8970   -8.5390    0.0000 N   0  0
   17.8250  -10.0320    0.0000 N   0  0
   16.3960   -7.5570    0.0000 O   0  0
   15.9520  -11.3260    0.0000 O   0  0
   13.5870   -9.2070    0.0000 O   0  0
  2  1  1  1
  1 11  1  0
  1 16  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 20  1  6
  4  6  1  0
  5  6  1  0
  5  9  1  6
  6  7  1  1
  7  8  1  0
 10 11  2  0
 10 12  1  0
 10 17  1  0
 11 13  1  0
 12 14  1  0
 12 19  2  0
 13 15  2  0
 14 15  1  0
 15 18  1  0
 16 17  1  0
 16 21  2  0
M  END
> <Synonyms>
8-Hydroxyguanosine

> <Source_Id>
HMDB02044

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Hydroxyguanosine

> <Canonical_Smiles>
NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1

> <MMDid>
12592

> <Molecular_Formula>
C10H13N5O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.086585

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   25.5890   -6.5430    0.0000 O   0  0
   27.0180   -7.3680    0.0000 O   0  0
   27.7320   -6.1300    0.0000 O   0  0
   25.5890   -4.8930    0.0000 O   0  0
   27.0180   -4.0680    0.0000 O   0  0
   27.7320   -5.3050    0.0000 O   0  0
   26.3040   -6.1300    0.0000 C   0  0
   26.3040   -5.3050    0.0000 C   0  0
   27.0180   -6.5430    0.0000 C   0  0
   27.0180   -4.8930    0.0000 C   0  0
  1  7  1  0
  2  9  1  0
  3  9  1  0
  4  8  2  0
  5 10  1  0
  6 10  2  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
M  END
> <Synonyms>
Dihydroxyfumaric acid

> <Source_Id>
HMDB02050

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dihydroxyfumaric acid

> <Canonical_Smiles>
OC(=C(O)C(=O)C(=O)O)O

> <MMDid>
12593

> <Molecular_Formula>
C4H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.00079

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
   12.5270  -12.0190    0.0000 O   0  0
   12.5270   -8.7190    0.0000 O   0  0
   11.8130  -10.7810    0.0000 N   0  0
   13.2420   -9.9560    0.0000 N   0  0
   13.2890  -12.5040    0.0000 N   0  0
   14.3690  -13.2880    0.0000 N   0  0
   11.8130   -9.9560    0.0000 C   0  0  1  0  0  0
   11.0980   -9.5440    0.0000 C   0  0
   11.0980  -11.1940    0.0000 C   0  0
   10.3840   -9.9560    0.0000 C   0  0
   10.3840  -10.7810    0.0000 C   0  0
   13.2420  -10.7810    0.0000 C   0  0  2  0  0  0
   12.5270  -11.1940    0.0000 C   0  0
   12.5270   -9.5440    0.0000 C   0  0
   13.9560  -11.1940    0.0000 C   0  0
   13.9560  -12.0190    0.0000 C   0  0
   14.6240  -12.5040    0.0000 C   0  0
   13.5440  -13.2880    0.0000 C   0  0
  1 13  2  0
  2 14  2  0
  3  7  1  0
  3  9  1  0
  3 13  1  0
  4 12  1  0
  4 14  1  0
  5 16  1  0
  5 18  1  0
  6 17  1  0
  6 18  2  0
  7  8  1  1
  7 14  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
 12 15  1  1
 15 16  1  0
 16 17  2  0
M  END
> <Synonyms>
Histidylproline diketopiperazine

> <Source_Id>
HMDB02053

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Histidylproline diketopiperazine

> <Canonical_Smiles>
O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N3CCCC[C@@H]13

> <MMDid>
12594

> <Molecular_Formula>
C12H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.127326

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
   14.1070  -13.5430    0.0000 O   0  0
   14.8210  -12.3050    0.0000 O   0  0
   16.9650  -11.8930    0.0000 O   0  0
   15.5360  -11.8930    0.0000 O   0  0
   12.6780  -13.5430    0.0000 C   0  0
   13.3920  -13.1300    0.0000 C   0  0
   11.9630  -13.1300    0.0000 C   0  0
   12.6780  -14.3680    0.0000 C   0  0
   15.5360  -13.5430    0.0000 C   0  0
   14.8210  -13.1300    0.0000 C   0  0
   16.2500  -13.1300    0.0000 C   0  0
   15.5360  -14.3680    0.0000 C   0  0
   16.9650  -13.5430    0.0000 C   0  0
   16.2500  -14.7800    0.0000 C   0  0
   16.9650  -14.3680    0.0000 C   0  0
   16.2500  -12.3050    0.0000 C   0  0
  1  6  1  0
  1 10  1  0
  2 10  2  0
  3 16  1  0
  4 16  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 11 16  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END
> <Synonyms>
Monoisobutyl phthalic acid

> <Source_Id>
HMDB02056

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monoisobutyl phthalic acid

> <Canonical_Smiles>
CC(C)COC(=O)c1ccccc1C(=O)O

> <MMDid>
12595

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910592D

 36 37  0  0  1  0            999 V2000
   16.4400   -6.3170    0.0000 O   0  0
   17.1540   -6.7300    0.0000 C   0  0  2  0  0  0
   17.8680   -6.3170    0.0000 C   0  0  2  0  0  0
   17.8680   -5.4920    0.0000 C   0  0  1  0  0  0
   17.1540   -5.0800    0.0000 C   0  0  1  0  0  0
   16.4400   -5.4920    0.0000 C   0  0  2  0  0  0
   17.1540   -7.5550    0.0000 O   0  0
   17.8680   -7.9670    0.0000 C   0  0  2  0  0  0
   18.5830   -7.5550    0.0000 C   0  0  2  0  0  0
   19.2970   -7.9670    0.0000 C   0  0  2  0  0  0
   19.2970   -8.7920    0.0000 C   0  0  2  0  0  0
   18.5830   -9.2050    0.0000 O   0  0
   17.8680   -8.7920    0.0000 C   0  0  1  0  0  0
   15.7250   -5.0800    0.0000 C   0  0
   17.1540   -4.2550    0.0000 O   0  0
   18.5830   -5.0800    0.0000 O   0  0
   18.5830   -6.7300    0.0000 O   0  0
   19.0680   -6.8870    0.0000 O   0  0
   20.0120   -7.5550    0.0000 O   0  0
   20.0120   -9.2050    0.0000 C   0  0
   20.7260   -8.7920    0.0000 O   0  0
   17.1540   -9.2050    0.0000 O   0  0
   17.1540  -10.0300    0.0000 C   0  0  2  0  0  0
   16.4400  -10.4420    0.0000 C   0  0  2  0  0  0
   16.4400  -11.2670    0.0000 C   0  0
   15.7250  -10.0300    0.0000 N   0  0
   17.8680  -10.4420    0.0000 C   0  0  2  0  0  0
   18.5830  -10.0300    0.0000 C   0  0  1  0  0  0
   17.8680  -11.2670    0.0000 O   0  0
   19.2970  -10.4420    0.0000 C   0  0
   19.0680   -9.3620    0.0000 O   0  0
   19.2970  -11.2670    0.0000 O   0  0
   15.7250  -11.6800    0.0000 O   0  0
   15.0110  -11.2670    0.0000 C   0  0
   15.0110  -10.4420    0.0000 C   0  0
   14.2960  -10.0300    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  3 17  1  6
  4  5  1  0
  4 16  1  1
  5  6  1  0
  5 15  1  1
  6 14  1  1
  8  7  1  6
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 18  1  1
 10 11  1  0
 10 19  1  1
 11 12  1  0
 11 20  1  1
 12 13  1  0
 13 22  1  1
 20 21  1  0
 23 22  1  1
 23 24  1  0
 23 27  1  0
 24 25  1  0
 24 26  1  6
 25 33  2  0
 26 35  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 28 31  1  6
 30 32  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose

> <Source_Id>
HMDB02060

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](NC(=O)C)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12596

> <Molecular_Formula>
C20H35NO15

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.200674

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
   16.3000  -12.1840    0.0000 C   0  0  2  0  0  0
   17.0150  -12.5960    0.0000 C   0  0  2  0  0  0
   17.0150  -13.4210    0.0000 C   0  0  1  0  0  0
   16.3000  -13.8340    0.0000 C   0  0  2  0  0  0
   15.5860  -13.4210    0.0000 C   0  0  1  0  0  0
   15.5860  -12.5960    0.0000 O   0  0
   16.3000  -11.3590    0.0000 C   0  0
   15.5860  -10.9460    0.0000 O   0  0
   17.7290  -12.1840    0.0000 O   0  0
   14.8720  -13.8340    0.0000 O   0  0
   14.1570  -13.4210    0.0000 C   0  0
   16.3000  -14.6590    0.0000 N   0  0
   17.7290  -13.8340    0.0000 O   0  0
   18.4440  -13.4210    0.0000 C   0  0
   18.4440  -12.5960    0.0000 O   0  0
   19.1580  -12.1840    0.0000 C   0  0  1  0  0  0
   19.8730  -12.5960    0.0000 C   0  0  2  0  0  0
   19.8730  -13.4210    0.0000 C   0  0  1  0  0  0
   19.1580  -13.8340    0.0000 C   0  0  1  0  0  0
   20.5870  -13.8340    0.0000 O   0  0
   19.1580  -11.3590    0.0000 C   0  0
   20.5870  -12.1840    0.0000 O   0  0
   21.3020  -12.5960    0.0000 C   0  0
   19.8730  -10.9460    0.0000 O   0  0
   18.4440  -10.9460    0.0000 O   0  0
   19.1580  -14.6590    0.0000 O   0  0
   17.0150  -15.0710    0.0000 C   0  0
   17.7290  -14.6590    0.0000 O   0  0
   17.0150  -15.8960    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  9  1  1
  3  4  1  0
  3 13  1  6
  4  5  1  0
  4 12  1  1
  5  6  1  0
  5 10  1  6
  7  8  1  0
 10 11  1  0
 12 27  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  6
 17 18  1  0
 17 22  1  1
 18 19  1  0
 18 20  1  6
 19 26  1  1
 21 24  2  0
 21 25  1  0
 22 23  1  0
 27 28  2  0
 27 29  1  0
M  END
> <Synonyms>
Hyaluronic acid

> <Source_Id>
HMDB02061

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hyaluronic acid

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](OC)[C@H](O)[C@H]2O)C(=O)O)[C@H]1NC(=O)C

> <MMDid>
12597

> <Molecular_Formula>
C16H27NO12

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.153329

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   27.6330   -8.5690    0.0000 S   0  0
   26.2040   -4.4440    0.0000 O   0  0
   26.9180   -8.1560    0.0000 O   0  0
   28.3470   -7.3320    0.0000 O   0  0
   27.2200   -9.2830    0.0000 O   0  0
   28.3470   -8.9820    0.0000 O   0  0
   28.0450   -7.8540    0.0000 O   0  0
   28.3470   -4.8560    0.0000 N   0  0
   26.9180   -4.8560    0.0000 C   0  0  2  0  0  0
   26.9180   -5.6820    0.0000 C   0  0
   27.6330   -4.4440    0.0000 C   0  0
   27.6330   -6.0940    0.0000 C   0  0
   26.2040   -6.0940    0.0000 C   0  0
   27.6330   -6.9190    0.0000 C   0  0
   26.9180   -7.3320    0.0000 C   0  0
   26.2040   -6.9190    0.0000 C   0  0
  1  3  1  0
  1  5  1  0
  1  6  2  0
  1  7  2  0
  9  2  1  1
  3 15  1  0
  4 14  1  0
  8 11  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 16  2  0
 14 15  2  0
 15 16  1  0
M  END
> <Synonyms>
Norepinephrine sulfate

> <Source_Id>
HMDB02062

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Norepinephrine sulfate

> <Canonical_Smiles>
NC[C@H](O)c1ccc(OS(=O)(=O)O)c(O)c1

> <MMDid>
12598

> <Molecular_Formula>
C8H11NO6S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.03071

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   50.2670   -7.6570    0.0000 O   0  0
   50.9820   -8.8950    0.0000 O   0  0
   40.9790   -8.8950    0.0000 C   0  0
   40.2650   -8.4820    0.0000 C   0  0
   41.6940   -8.4820    0.0000 C   0  0
   39.5500   -8.8950    0.0000 C   0  0
   42.4080   -8.8950    0.0000 C   0  0
   38.8360   -8.4820    0.0000 C   0  0
   43.1230   -8.4820    0.0000 C   0  0
   38.1210   -8.8950    0.0000 C   0  0
   43.8370   -8.8950    0.0000 C   0  0
   37.4070   -8.4820    0.0000 C   0  0
   44.5520   -8.4820    0.0000 C   0  0
   36.6920   -8.8950    0.0000 C   0  0
   45.2660   -8.8950    0.0000 C   0  0
   35.9780   -8.4820    0.0000 C   0  0
   45.9810   -8.4820    0.0000 C   0  0
   35.2640   -8.8950    0.0000 C   0  0
   46.6950   -8.8950    0.0000 C   0  0
   34.5490   -8.4820    0.0000 C   0  0
   47.4100   -8.4820    0.0000 C   0  0
   33.8350   -8.8950    0.0000 C   0  0
   48.1240   -8.8950    0.0000 C   0  0
   33.1200   -8.4820    0.0000 C   0  0
   48.8380   -8.4820    0.0000 C   0  0
   32.4060   -8.8950    0.0000 C   0  0
   49.5530   -8.8950    0.0000 C   0  0
   31.6910   -8.4820    0.0000 C   0  0
   50.2670   -8.4820    0.0000 C   0  0
  1 29  1  0
  2 29  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
M  END
> <Synonyms>
Heptacosanoic acid
carbocerate
LMFA01010027

> <Source_Id>
HMDB02063
CPD-7829
LMFA01010027

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Heptacosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12599

> <Molecular_Formula>
C27H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.41238

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
   24.2650   -7.5810    0.0000 O   0  0
   24.2650   -5.9310    0.0000 O   0  0
   27.8380   -7.1680    0.0000 O   0  0
   29.2660   -4.6940    0.0000 N   0  0
   26.4080   -4.6940    0.0000 N   0  0
   26.4080   -6.3440    0.0000 N   0  0
   27.8380   -4.6940    0.0000 N   0  0
   28.5520   -5.9310    0.0000 N   0  0
   24.9800   -7.1680    0.0000 C   0  0
   25.6940   -7.5810    0.0000 C   0  0
   25.6940   -5.9310    0.0000 C   0  0
   25.6940   -5.1060    0.0000 C   0  0
   24.9800   -6.3440    0.0000 C   0  0
   28.5520   -5.1060    0.0000 C   0  0
   27.1230   -5.1060    0.0000 C   0  0
   27.8380   -6.3440    0.0000 C   0  0
   27.1230   -5.9310    0.0000 C   0  0
  1  9  1  0
  2 13  2  0
  3 16  2  0
  4 14  1  0
  5 12  1  0
  5 15  1  0
  6 11  1  0
  6 17  1  0
  7 14  1  0
  7 15  1  0
  8 14  2  0
  8 16  1  0
  9 10  1  0
  9 13  1  0
 11 12  1  0
 11 13  1  0
 15 17  2  0
 16 17  1  0
M  END
> <Synonyms>
6-Lactoyltetrahydropterin

> <Source_Id>
HMDB02065

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-Lactoyltetrahydropterin

> <Canonical_Smiles>
CC(O)C(=O)C1CNC2=C(N1)C(=O)N=C(N)N2

> <MMDid>
12600

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210910592D

 51 53  0  0  1  0            999 V2000
   11.0670   -6.3830    0.0000 C   0  0
   11.7810   -5.9700    0.0000 C   0  0
   12.4960   -6.3830    0.0000 C   0  0  2  0  0  0
   12.4960   -7.2080    0.0000 O   0  0
   11.7810   -7.6200    0.0000 C   0  0  2  0  0  0
   11.0670   -7.2080    0.0000 C   0  0  2  0  0  0
   11.7810   -8.4450    0.0000 O   0  0
   12.4960   -8.8580    0.0000 C   0  0
   13.2100   -8.4450    0.0000 C   0  0  1  0  0  0
   13.9250   -8.8580    0.0000 C   0  0  2  0  0  0
   13.9250   -9.6830    0.0000 C   0  0  1  0  0  0
   13.2100  -10.0950    0.0000 O   0  0
   12.4960   -9.6830    0.0000 C   0  0  2  0  0  0
   10.3520   -7.6200    0.0000 O   0  0
   10.3520   -5.9700    0.0000 O   0  0
   11.7810   -5.1450    0.0000 O   0  0
   13.2100   -5.9700    0.0000 C   0  0
   13.9250   -6.3830    0.0000 O   0  0
   13.2100   -7.6200    0.0000 O   0  0
   11.7810  -10.0950    0.0000 C   0  0
   11.0670   -9.6830    0.0000 O   0  0
   14.6390   -8.4450    0.0000 N   0  0
   14.6390  -10.0950    0.0000 O   0  0
   15.3540   -9.6830    0.0000 C   0  0
   16.0680  -10.0950    0.0000 C   0  0  2  0  0  0
   16.7820   -9.6830    0.0000 C   0  0  1  0  0  0
   16.0680  -10.9200    0.0000 O   0  0
   17.4970  -10.0950    0.0000 C   0  0  1  0  0  0
   16.7820   -8.8580    0.0000 O   0  0
   18.2120   -9.6830    0.0000 C   0  0
   18.2120   -8.8580    0.0000 C   0  0
   18.9260  -10.0950    0.0000 N   0  0
   17.4970  -10.9200    0.0000 O   0  0
   18.2120  -11.3330    0.0000 C   0  0  2  0  0  0
   18.9260  -10.9200    0.0000 O   0  0
   19.6400  -11.3330    0.0000 C   0  0  1  0  0  0
   19.6400  -12.1580    0.0000 C   0  0  1  0  0  0
   18.9260  -12.5700    0.0000 C   0  0  1  0  0  0
   18.2120  -12.1580    0.0000 C   0  0  1  0  0  0
   17.4970  -12.5700    0.0000 O   0  0
   18.9260  -13.3950    0.0000 O   0  0
   20.3550  -12.5700    0.0000 O   0  0
   20.3550  -10.9200    0.0000 C   0  0
   21.0690  -11.3330    0.0000 O   0  0
   13.9250   -7.2080    0.0000 C   0  0
   14.6390   -7.6200    0.0000 C   0  0
   15.3540   -7.2080    0.0000 O   0  0
   18.9260   -8.4450    0.0000 O   0  0
   19.6400   -8.8580    0.0000 C   0  0
   19.6400   -9.6830    0.0000 C   0  0
   20.3550  -10.0950    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 15  1  0
  2  3  1  0
  2 16  1  0
  3  4  1  0
  3 17  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  1
  6 14  1  6
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 19  1  6
 10 11  1  0
 10 22  1  1
 11 12  1  0
 11 23  1  6
 12 13  1  0
 13 20  1  6
 17 18  1  0
 20 21  1  0
 22 46  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 26 28  1  0
 26 29  1  6
 28 30  1  0
 28 33  1  1
 30 31  1  0
 30 32  1  0
 31 48  2  0
 32 50  1  0
 34 33  1  6
 34 35  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 36 43  1  6
 37 38  1  0
 37 42  1  6
 38 39  1  0
 38 41  1  6
 39 40  1  1
 43 44  1  0
 45 46  1  0
 46 47  2  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose

> <Source_Id>
HMDB02067

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose

> <Canonical_Smiles>
CC(=O)NC(C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)C(O)C(O)[C@H]3O)[C@H](O)[C@H]2NC(=O)C

> <MMDid>
12601

> <Molecular_Formula>
C28H48N2O21

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.274963

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    4.4700   -7.5110    0.0000 C   0  0
    5.1840   -7.0980    0.0000 C   0  0
    5.8990   -7.5110    0.0000 C   0  0
    6.6130   -7.0980    0.0000 C   0  0
    7.3280   -7.5110    0.0000 C   0  0
    8.0420   -7.0980    0.0000 C   0  0
    8.7570   -7.5110    0.0000 C   0  0
    9.4710   -7.0980    0.0000 C   0  0
   10.1860   -7.5110    0.0000 C   0  0
   10.9000   -7.0980    0.0000 C   0  0
   11.6150   -7.5110    0.0000 C   0  0
   12.3290   -7.0980    0.0000 C   0  0
   13.0440   -7.5110    0.0000 C   0  0
   13.7580   -7.0980    0.0000 C   0  0
   14.4730   -7.5110    0.0000 C   0  0
   15.1870   -7.0980    0.0000 C   0  0
   15.9020   -7.5110    0.0000 C   0  0
   16.6160   -7.0980    0.0000 C   0  0
   17.3300   -7.5110    0.0000 C   0  0
   18.0450   -7.0980    0.0000 C   0  0
   18.7590   -7.5110    0.0000 C   0  0
   19.4740   -7.0980    0.0000 C   0  0
   19.4740   -6.2730    0.0000 O   0  0
   20.1880   -7.5110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
Erucic acid
LMFA01030090

> <Source_Id>
HMDB02068
LMFA01030090

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Erucic acid

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)O

> <MMDid>
12602

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 72 76  0  0  1  0            999 V2000
   16.3620   -7.8300    0.0000 C   0  0  2  0  0  0
   17.0770   -7.4180    0.0000 C   0  0  2  0  0  0
   17.7910   -7.8300    0.0000 C   0  0  2  0  0  0
   17.7910   -8.6550    0.0000 C   0  0  2  0  0  0
   17.0770   -9.0680    0.0000 O   0  0
   16.3620   -8.6550    0.0000 C   0  0  1  0  0  0
   15.6480   -9.0680    0.0000 O   0  0
   15.6480   -9.8930    0.0000 C   0  0  1  0  0  0
   14.9340  -10.3050    0.0000 C   0  0  1  0  0  0
   16.3620  -10.3050    0.0000 C   0  0  2  0  0  0
   16.3620  -11.1300    0.0000 O   0  0
   17.0770   -9.8930    0.0000 C   0  0
   17.7910  -10.3050    0.0000 O   0  0
   14.2190   -9.8930    0.0000 C   0  0  2  0  0  0
   14.9340  -11.1300    0.0000 O   0  0
   13.5050  -10.3050    0.0000 C   0  0
   14.2190   -9.0680    0.0000 O   0  0
   12.7900   -9.8930    0.0000 O   0  0
   15.6480   -7.4180    0.0000 O   0  0
   18.5060   -9.0680    0.0000 C   0  0
   18.5060   -9.8930    0.0000 O   0  0
   18.5060   -7.4180    0.0000 O   0  0
   17.0770   -6.5930    0.0000 O   0  0
   17.7910   -6.1800    0.0000 C   0  0  1  0  0  0
   17.7910   -5.3550    0.0000 C   0  0  1  0  0  0
   18.5060   -4.9430    0.0000 C   0  0  2  0  0  0
   19.2200   -5.3550    0.0000 C   0  0  1  0  0  0
   19.2200   -6.1800    0.0000 C   0  0  2  0  0  0
   18.5060   -6.5930    0.0000 O   0  0
   17.0770   -4.9430    0.0000 N   0  0
   16.3620   -5.3550    0.0000 C   0  0
   16.3620   -6.1800    0.0000 C   0  0
   15.6480   -4.9430    0.0000 O   0  0
   18.5060   -4.1180    0.0000 O   0  0
   19.2200   -3.7050    0.0000 C   0  0
   19.9350   -4.1180    0.0000 O   0  0
   20.6490   -3.7050    0.0000 C   0  0  1  0  0  0
   20.6490   -2.8800    0.0000 C   0  0  1  0  0  0
   19.9350   -2.4680    0.0000 C   0  0  1  0  0  0
   19.2200   -2.8800    0.0000 C   0  0  1  0  0  0
   19.9350   -6.5930    0.0000 C   0  0
   19.9350   -7.4180    0.0000 O   0  0
   19.9350   -4.9430    0.0000 O   0  0
   21.3640   -4.1180    0.0000 C   0  0
   21.3640   -4.9430    0.0000 O   0  0
   19.9350   -1.6430    0.0000 O   0  0
   20.6490   -1.2300    0.0000 C   0  0  1  0  0  0
   20.6490   -0.4050    0.0000 O   0  0
   21.3640    0.0070    0.0000 C   0  0  1  0  0  0
   22.0780   -0.4050    0.0000 C   0  0  1  0  0  0
   22.0780   -1.2300    0.0000 C   0  0  1  0  0  0
   21.3640   -1.6430    0.0000 C   0  0  1  0  0  0
   21.3640    0.8320    0.0000 C   0  0
   22.7930    0.0070    0.0000 O   0  0
   22.7930   -1.6430    0.0000 O   0  0
   22.0780    1.2450    0.0000 O   0  0
   21.3640   -2.4680    0.0000 N   0  0
   22.0780   -2.8800    0.0000 C   0  0
   22.7930   -2.4680    0.0000 O   0  0
   22.0780   -3.7050    0.0000 C   0  0
   21.4700   -2.9670    0.0000 O   0  0
   18.5060   -2.4680    0.0000 O   0  0
   17.7910   -2.8800    0.0000 C   0  0  2  0  0  0
   17.7910   -3.7050    0.0000 O   0  0
   17.0770   -4.1180    0.0000 C   0  0  2  0  0  0
   16.3620   -3.7050    0.0000 C   0  0  2  0  0  0
   16.3620   -2.8800    0.0000 C   0  0  2  0  0  0
   17.0770   -2.4680    0.0000 C   0  0  2  0  0  0
   17.0770   -1.6430    0.0000 O   0  0
   15.6480   -2.4680    0.0000 O   0  0
   15.6480   -4.1180    0.0000 O   0  0
   16.5920   -4.7850    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 19  1  6
  2  3  1  0
  2 23  1  1
  3  4  1  0
  3 22  1  1
  4  5  1  0
  4 20  1  1
  5  6  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  8 10  1  0
  9 14  1  0
  9 15  1  6
 10 11  1  1
 10 12  1  0
 12 13  1  0
 14 16  1  0
 14 17  1  6
 16 18  2  0
 20 21  1  0
 24 23  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 25 30  1  6
 26 27  1  0
 26 34  1  1
 27 28  1  0
 27 43  1  6
 28 29  1  0
 28 41  1  1
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 37 44  1  1
 38 39  1  0
 38 61  1  1
 39 40  1  0
 39 46  1  1
 40 62  1  6
 41 42  1  0
 44 45  1  0
 47 46  1  1
 47 48  1  0
 47 52  1  0
 48 49  1  0
 49 50  1  0
 49 53  1  6
 50 51  1  0
 50 54  1  6
 51 52  1  0
 51 55  1  6
 52 57  1  1
 53 56  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 63 62  1  6
 63 64  1  0
 63 68  1  0
 64 65  1  0
 65 66  1  0
 65 72  1  1
 66 67  1  0
 66 71  1  1
 67 68  1  0
 67 70  1  1
 68 69  1  6
M  END
> <Synonyms>
O-2-(acetylamino)-2-deoxy-a-D-Gal-(1->3)-O-[6-deoxy-a-L-Gal-(1->2)]-O-b-D-Gal-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-Glc-(1->3)-O-b-D-Gal-(1->4)-D-Glucose

> <Source_Id>
HMDB02071

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-2-(acetylamino)-2-deoxy-a-D-Gal-(1->3)-O-[6-deoxy-a-L-Gal-(1->2)]-O-b-D-Gal-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-Glc-(1->3)-O-b-D-Gal-(1->4)-D-Glucose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2C(O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]4O)[C@@H]3NC(=O)C)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]5O[C@H](CO)[C@
H](O)[C@H](O)[C@H]5NC(=O)C)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12603

> <Molecular_Formula>
C40H68N2O30

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1056.385698

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   26.3290   -4.9390    0.0000 O   0  0
   27.7580   -8.2390    0.0000 O   0  0
   27.0440   -9.4760    0.0000 O   0  0
   26.3290   -8.2390    0.0000 C   0  0
   25.6150   -4.5260    0.0000 C   0  0
   27.0440   -8.6510    0.0000 C   0  0
   26.3290   -5.7640    0.0000 C   0  0
   26.3290   -7.4140    0.0000 C   0  0
   27.0440   -6.1760    0.0000 C   0  0
   25.6150   -6.1760    0.0000 C   0  0
   27.0440   -7.0010    0.0000 C   0  0
   25.6150   -7.0010    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  2  6  1  0
  3  6  2  0
  4  6  1  0
  4  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 11  1  0
 10 12  2  0
M  END
> <Synonyms>
4-Methoxyphenylacetic acid

> <Source_Id>
HMDB02072

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Methoxyphenylacetic acid

> <Canonical_Smiles>
COc1ccc(CC(=O)O)cc1

> <MMDid>
12604

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   14.8860   -5.2770    0.0000 C   0  0
   15.6010   -5.6900    0.0000 C   0  0
   16.3150   -6.1020    0.0000 C   0  0
   14.1720   -5.6900    0.0000 O   0  0
   14.8860   -4.4520    0.0000 O   0  0
   15.1880   -6.4040    0.0000 C   0  0
   16.0130   -4.9750    0.0000 C   0  0
   17.0300   -5.6900    0.0000 C   0  0
   17.0300   -4.8650    0.0000 O   0  0
   17.7440   -6.1020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  3  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
2,2-Dimethylsuccinic acid

> <Source_Id>
HMDB02074

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,2-Dimethylsuccinic acid

> <Canonical_Smiles>
CC(C)(CC(=O)O)C(=O)O

> <MMDid>
12605

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    2.6210    0.4970    0.0000 Cl  0  3
    3.0340   -0.2180    0.0000 O   0  0
    1.7960    0.4970    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
M  CHG  2   1   1   3  -1
M  END
> <Synonyms>
Chlorite

> <Source_Id>
HMDB02077

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chlorite

> <Canonical_Smiles>
O[Cl+][O-]

> <MMDid>
12606

> <Molecular_Formula>
ClHO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
67.96650771

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   26.9650   -9.1590    0.0000 O   0  5
   26.2510   -7.9210    0.0000 O   0  0
   26.9650   -6.6840    0.0000 C   0  0
   26.2510   -7.0960    0.0000 C   0  0
   27.6800   -7.0960    0.0000 C   0  0
   25.5360   -6.6840    0.0000 C   0  0
   28.3940   -6.6840    0.0000 C   0  0
   24.8220   -7.0960    0.0000 C   0  0
   29.1090   -7.0960    0.0000 C   0  0
   24.1070   -6.6840    0.0000 C   0  0
   29.8230   -6.6840    0.0000 C   0  0
   23.3930   -7.0960    0.0000 C   0  0
   30.5380   -7.0960    0.0000 C   0  0
   29.8230   -8.3340    0.0000 C   0  0
   29.1090   -7.9210    0.0000 C   0  0
   22.6780   -6.6840    0.0000 C   0  0
   30.5380   -7.9210    0.0000 C   0  0
   28.3940   -8.3340    0.0000 C   0  0
   27.6800   -7.9210    0.0000 C   0  0
   26.9650   -8.3340    0.0000 C   0  0
  1 20  1  0
  2 20  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 16  1  0
 13 17  2  0
 14 15  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
M  CHG  1   1  -1
M  END
> <Synonyms>
Petroselinic acid

> <Source_Id>
HMDB02080

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Petroselinic acid

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)[O-]

> <MMDid>
12607

> <Molecular_Formula>
C18H33O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
281.247506

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    9.8380   -6.0210    0.0000 C   0  0  2  0  0  0
   10.1190   -6.7970    0.0000 C   0  0  1  0  0  0
   10.3700   -5.3910    0.0000 C   0  0
   10.9310   -6.9420    0.0000 C   0  0
   11.1820   -5.5360    0.0000 C   0  0
   11.4630   -6.3120    0.0000 C   0  0  1  0  0  0
    8.4940   -6.5070    0.0000 C   0  0  2  0  0  0
    8.7750   -7.2830    0.0000 C   0  0  1  0  0  0
    9.0260   -5.8760    0.0000 C   0  0  2  0  0  0
    9.5870   -7.4280    0.0000 C   0  0
    7.4020   -5.5860    0.0000 C   0  0  2  0  0  0
    7.6820   -6.3620    0.0000 C   0  0  1  0  0  0
    7.9340   -4.9550    0.0000 C   0  0  2  0  0  0
    8.7460   -5.1000    0.0000 C   0  0
    6.5770   -5.6120    0.0000 C   0  0  2  0  0  0
    6.3480   -6.4050    0.0000 C   0  0
    7.0310   -6.8680    0.0000 C   0  0
   12.2750   -6.4570    0.0000 O   0  0
    8.2430   -7.9130    0.0000 O   0  0
    7.6540   -4.1790    0.0000 O   0  0
    9.5580   -5.2450    0.0000 C   0  0
    7.0420   -4.8430    0.0000 C   0  0
    6.0710   -4.9610    0.0000 C   0  0  1  0  0  0
    5.2540   -5.0740    0.0000 C   0  0
    4.9430   -5.8380    0.0000 O   0  0
    4.7480   -4.4230    0.0000 O   0  0
    6.3820   -4.1970    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  9  1  0
  1 21  1  6
  2  4  1  0
  2 10  1  1
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6 18  1  1
  7  8  1  1
  7  9  1  0
  7 12  1  0
  8 10  1  0
  8 19  1  1
  9 14  1  6
 11 12  1  0
 11 13  1  0
 11 15  1  0
 11 22  1  6
 12 17  1  6
 13 14  1  0
 13 20  1  1
 15 16  1  0
 15 23  1  6
 16 17  1  0
 23 24  1  0
 23 27  1  1
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
Bisnorcholic acid
LMST04050005

> <Source_Id>
HMDB02082
LMST04050005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Bisnorcholic acid

> <Canonical_Smiles>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O

> <MMDid>
12608

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

109123  0  0  1  0            999 V2000
   15.8260  -10.8030    0.0000 Co  0  3
   12.5120  -10.4360    0.0000 N   0  0
   13.9430   -9.7910    0.0000 N   0  0
   13.1340  -12.3200    0.0000 N   0  0
   14.9430  -11.5050    0.0000 N   0  0
   24.1420  -10.3450    0.0000 N   0  0
   12.5090   -9.6110    0.0000 C   0  0  1  0  0  0
   11.7290  -10.6950    0.0000 C   0  0
   13.4550   -9.1260    0.0000 C   0  0
   14.7260   -9.5330    0.0000 C   0  0
   12.3140  -12.4100    0.0000 C   0  0
   13.4730  -13.0720    0.0000 C   0  0
   15.6560  -11.0890    0.0000 C   0  0
   15.1180  -12.3110    0.0000 C   0  0
   23.5200  -10.8340    0.0000 C   0  0
   24.0580   -9.6120    0.0000 C   0  0
   11.7230   -9.3600    0.0000 C   0  0  2  0  0  0
   12.5670   -8.8090    0.0000 C   0  0
   11.2410  -10.0300    0.0000 C   0  0  2  0  0  0
   11.7330  -11.5200    0.0000 C   0  0
   13.9370   -8.4560    0.0000 C   0  0  1  0  0  0
   14.7230   -8.7080    0.0000 C   0  0  1  0  0  0
   15.4800  -10.2830    0.0000 C   0  0
   12.1460  -13.2180    0.0000 C   0  0  2  0  0  0
   12.8630  -13.6270    0.0000 C   0  0  2  0  0  0
   14.2930  -12.9820    0.0000 C   0  0
   16.3440  -11.5480    0.0000 C   0  0  2  0  0  0
   15.9390  -12.3940    0.0000 C   0  0
   22.9050  -10.2850    0.0000 C   0  0
   24.3040  -10.5760    0.0000 C   0  0
   23.3280   -9.6030    0.0000 N   0  0
   11.5500   -8.4820    0.0000 C   0  0
   10.9200   -9.1300    0.0000 C   0  0
   10.4090  -10.1680    0.0000 C   0  0
   10.9080  -11.6760    0.0000 C   0  0
   13.6740   -7.6480    0.0000 C   0  0
   15.3880   -8.2200    0.0000 C   0  0
   14.7000   -7.8380    0.0000 C   0  0
   16.1700   -9.7900    0.0000 C   0  0
   11.2690  -13.2000    0.0000 C   0  0
   11.8330  -13.9960    0.0000 C   0  0
   13.0140  -14.4700    0.0000 C   0  0
   17.1710  -11.1560    0.0000 C   0  0
   15.1870  -12.9890    0.0000 C   0  0
   15.8240  -13.2120    0.0000 C   0  0
   23.0720   -9.4770    0.0000 C   0  0
   24.4720   -9.7680    0.0000 C   0  0
   22.8210   -8.8170    0.0000 C   0  0  2  0  0  0
   11.2520   -7.6710    0.0000 C   0  0
    9.8120   -9.5800    0.0000 C   0  0
   13.2360   -6.9400    0.0000 C   0  0
   16.1430   -8.5520    0.0000 C   0  0
   10.5060  -13.5800    0.0000 C   0  0
   12.5960  -15.2040    0.0000 C   0  0
   18.1480  -11.5620    0.0000 C   0  0
   23.8560   -9.2190    0.0000 C   0  0
   25.3160   -9.5870    0.0000 C   0  0
   22.0000   -8.7350    0.0000 C   0  0  1  0  0  0
   23.1530   -8.0620    0.0000 O   0  0
   10.4210   -7.6380    0.0000 N   0  0
   11.2840   -6.8260    0.0000 O   0  0
    8.9760   -9.6470    0.0000 C   0  0
   12.5140   -7.3310    0.0000 N   0  0
   12.9060   -6.1830    0.0000 O   0  0
   16.8080   -8.0640    0.0000 C   0  0
   10.4460  -14.4120    0.0000 N   0  0
    9.7300  -13.2800    0.0000 O   0  0
   12.4080  -16.0230    0.0000 C   0  0
   18.9130  -11.9780    0.0000 C   0  0
   24.3400   -8.5140    0.0000 C   0  0
   21.8250   -7.9280    0.0000 C   0  0  1  0  0  0
   21.4520   -9.3600    0.0000 O   0  0
   22.5370   -7.5130    0.0000 C   0  0  1  0  0  0
    8.7200  -10.4490    0.0000 N   0  0
    8.4940   -8.9590    0.0000 O   0  0
   17.5640   -8.3960    0.0000 N   0  0
   16.7450   -7.2540    0.0000 O   0  0
   13.0770  -16.5130    0.0000 N   0  0
   11.6370  -16.3310    0.0000 O   0  0
   19.4310  -12.6940    0.0000 N   0  0
   19.4230  -11.2840    0.0000 O   0  0
   21.0700   -7.5960    0.0000 O   0  0
   22.7600   -6.7130    0.0000 C   0  0
   18.2290   -7.9080    0.0000 C   0  0
   20.4040   -8.0840    0.0000 P   0  0
   23.3870   -6.1830    0.0000 O   0  0
   18.9840   -8.2400    0.0000 C   0  0  2  0  0  0
   19.6490   -7.7520    0.0000 O   0  0
   20.6340   -7.2110    0.0000 O   0  0
   19.9850   -7.2830    0.0000 O   0  5
   19.0360   -9.0610    0.0000 C   0  0
   16.4440  -12.2220    0.0000 C   0  0  1  0  0  0
   16.4520  -13.0470    0.0000 O   0  0
   17.2260  -11.9590    0.0000 C   0  0  2  0  0  0
   17.2390  -13.2940    0.0000 C   0  0  2  0  0  0
   17.7180  -12.6220    0.0000 C   0  0  2  0  0  0
   17.7760  -11.1380    0.0000 O   0  0
   17.5020  -14.0760    0.0000 N   0  0
   18.4460  -12.9300    0.0000 O   0  0
   17.0230  -14.7480    0.0000 C   0  0
   18.2890  -14.3240    0.0000 C   0  0
   17.5150  -15.4110    0.0000 C   0  0
   16.2040  -14.8430    0.0000 N   0  0
   18.2970  -15.1480    0.0000 N   0  0
   17.1870  -16.1680    0.0000 C   0  0
   15.8760  -15.6000    0.0000 C   0  0
   16.3670  -16.2620    0.0000 N   0  0
   17.6780  -16.8310    0.0000 N   0  0
   15.7090  -11.7060    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1109  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7  9  1  6
  7 17  1  0
  7 18  1  1
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 20  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 23  1  0
 13 27  1  0
 14 26  2  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 19  1  0
 17 32  1  6
 17 33  1  1
 19 34  1  1
 20 35  1  0
 21 22  1  0
 21 36  1  6
 22 37  1  1
 22 38  1  6
 23 39  1  0
 24 25  1  0
 24 40  1  6
 24 41  1  1
 25 42  1  1
 27 28  1  0
 27 43  1  1
 28 44  1  0
 28 45  1  0
 29 31  1  0
 29 46  1  0
 30 47  2  0
 48 31  1  6
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 56  1  0
 47 57  1  0
 48 58  1  0
 48 59  1  0
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  6
 59 73  1  0
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 73  1  0
 71 82  1  6
 73 83  1  1
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  2  0
 85 90  1  0
 87 88  1  0
 87 91  1  6
 92 93  1  0
 92 94  1  0
 92109  1  6
 93 95  1  0
 94 96  1  0
 94 97  1  1
 95 96  1  0
 95 98  1  6
 96 99  1  1
 98100  1  0
 98101  1  0
100102  2  0
100103  1  0
101104  2  0
102104  1  0
102105  1  0
103106  2  0
105107  2  0
105108  1  0
106107  1  0
M  CHG  2   1   1  90  -1
M  END
> <Synonyms>
Adenosylcobalamin

> <Source_Id>
HMDB02086

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adenosylcobalamin

> <Canonical_Smiles>
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co+]468(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n%11cnc%12c(N)ncnc%11%12)N%13=CN([C@H]
%14O[C@H](CO)[C@@H](OP(=O)([O-])O1)[C@H]%14O)c%15cc(C)c(C)cc%13%15)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
12609

> <Molecular_Formula>
C72H100CoN18O17P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1578.6583492

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   17.0800  -11.5530    0.0000 O   0  0
   16.3660  -10.3160    0.0000 O   0  0
   19.2240   -9.4900    0.0000 O   0  0
   18.5090  -10.7280    0.0000 N   0  0
   20.6530  -10.3160    0.0000 C   0  0
   17.7950  -10.3160    0.0000 C   0  0
   19.9380  -10.7280    0.0000 C   0  0
   18.5090  -11.5530    0.0000 C   0  0
   21.3670  -10.7280    0.0000 C   0  0
   20.6530   -9.4900    0.0000 C   0  0
   17.0800  -10.7280    0.0000 C   0  0
   19.2240  -10.3160    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3 12  2  0
  4  6  1  0
  4  8  1  0
  4 12  1  0
  5  7  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
> <Synonyms>
Isovalerylsarcosine

> <Source_Id>
HMDB02087

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isovalerylsarcosine

> <Canonical_Smiles>
CC(C)CC(=O)N(C)CC(=O)O

> <MMDid>
12610

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   30.7150  -13.4080    0.0000 O   0  0
   33.5720  -12.5830    0.0000 O   0  0
   31.4290  -12.1710    0.0000 N   0  0
   27.8570  -12.5830    0.0000 C   0  0
   27.1420  -12.1710    0.0000 C   0  0
   25.7130   -9.6960    0.0000 C   0  0
   24.9990  -10.1080    0.0000 C   0  0
   28.5710  -12.1710    0.0000 C   0  0
   25.7130   -8.8710    0.0000 C   0  0
   26.4280  -12.5830    0.0000 C   0  0
   24.9990  -10.9330    0.0000 C   0  0
   29.2860  -12.5830    0.0000 C   0  0
   26.4280   -8.4580    0.0000 C   0  0
   25.7130  -12.1710    0.0000 C   0  0
   24.2840  -11.3460    0.0000 C   0  0
   30.0000  -12.1710    0.0000 C   0  0
   26.4280   -7.6330    0.0000 C   0  0
   24.9990  -12.5830    0.0000 C   0  0
   24.2840  -12.1710    0.0000 C   0  0
   27.1420   -7.2210    0.0000 C   0  0
   30.7150  -12.5830    0.0000 C   0  0
   32.1440  -12.5830    0.0000 C   0  0
   32.8580  -12.1710    0.0000 C   0  0
  1 21  2  0
  2 23  1  0
  3 21  1  0
  3 22  1  0
  4  5  1  0
  4  8  1  0
  5 10  1  0
  6  7  1  0
  6  9  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 21  1  0
 17 20  1  0
 18 19  2  0
 22 23  1  0
M  END
> <Synonyms>
N-Oleoylethanolamine
LMFA08040015

> <Source_Id>
HMDB02088
LMFA08040015

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Oleoylethanolamine

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)NCCO

> <MMDid>
12611

> <Molecular_Formula>
C20H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.298079

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   -1.2700    1.0240    0.0000 C   0  0  2  0  0  0
   -0.6020    0.5390    0.0000 C   0  0  1  0  0  0
   -0.8570   -0.2460    0.0000 C   0  0  2  0  0  0
   -1.6820   -0.2460    0.0000 O   0  0
   -1.9370    0.5390    0.0000 C   0  0  1  0  0  0
   -3.8020    1.5780    0.0000 N   0  0
   -2.9770    1.5780    0.0000 C   0  0
   -2.7220    0.7940    0.0000 N   0  0
   -3.3890    0.3090    0.0000 C   0  0
   -4.0570    0.7940    0.0000 C   0  0
   -4.8410    0.5390    0.0000 C   0  0
   -5.4540    1.0910    0.0000 C   0  0  1  0  0  0
   -6.2390    0.8360    0.0000 C   0  0
   -6.4110    0.0290    0.0000 O   0  0
   -6.8520    1.3880    0.0000 O   0  0
   -5.2830    1.8980    0.0000 N   0  0
   -0.3720   -0.9140    0.0000 C   0  0
   -1.2700    1.8480    0.0000 O   0  0
    0.1820    0.7940    0.0000 O   0  0
   -0.7080   -1.6670    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1 18  1  6
  2  3  1  0
  2 19  1  6
  3  4  1  0
  3 17  1  1
  4  5  1  0
  5  8  1  1
  6  7  2  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  0
 13 15  2  0
 17 20  1  0
M  END
> <Synonyms>
N-Ribosylhistidine

> <Source_Id>
HMDB02089

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Ribosylhistidine

> <Canonical_Smiles>
N[C@@H](Cc1cn(cn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)O

> <MMDid>
12612

> <Molecular_Formula>
C11H17N3O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.111737

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   -1.2600   -1.3240    0.0000 C   0  0  1  0  0  0
   -1.9740   -1.7370    0.0000 C   0  0  1  0  0  0
   -2.6890   -1.3240    0.0000 C   0  0  2  0  0  0
   -2.6890   -0.4990    0.0000 C   0  0  1  0  0  0
   -1.9740   -0.0870    0.0000 C   0  0  2  0  0  0
   -1.2600   -0.4990    0.0000 O   0  0
   -0.5450   -1.7370    0.0000 O   0  0
   -1.9740    0.7380    0.0000 C   0  0
   -3.4030   -1.7370    0.0000 O   0  0
   -1.9740   -2.5620    0.0000 O   0  0
   -3.4030   -0.0870    0.0000 O   0  0
    0.1690   -1.3240    0.0000 C   0  0
    0.8840   -1.7370    0.0000 C   0  0
    1.5980   -1.3240    0.0000 C   0  0
    1.5980   -0.4990    0.0000 C   0  0
    2.3130   -1.7370    0.0000 C   0  0
    0.1690   -0.4990    0.0000 O   0  0
   -1.2600    1.1510    0.0000 O   0  0
   -2.6890    1.1510    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  1
  2  3  1  0
  2 10  1  6
  3  4  1  0
  3  9  1  1
  4  5  1  0
  4 11  1  6
  5  6  1  0
  5  8  1  1
  7 12  1  0
  8 18  1  0
  8 19  2  0
 12 13  1  0
 12 17  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  END
> <Synonyms>
Isovalerylglucuronide

> <Source_Id>
HMDB02091

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isovalerylglucuronide

> <Canonical_Smiles>
CC(C)CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
12613

> <Molecular_Formula>
C11H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.10017

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   11.4010  -10.4080    0.0000 O   0  0
   14.2590  -10.4080    0.0000 O   0  0
   13.5440   -9.1700    0.0000 O   0  0
   10.6860   -9.1700    0.0000 O   0  0
   16.4020   -9.9950    0.0000 O   0  0
   12.8300  -11.2330    0.0000 O   0  0
   11.4010   -8.7580    0.0000 O   0  0
   14.2590   -8.7580    0.0000 O   0  0
    9.9720  -11.2330    0.0000 O   0  0
    8.5430  -10.4080    0.0000 O   0  0
   15.6880   -7.9330    0.0000 O   0  0
    8.5430   -8.7580    0.0000 O   0  0
   17.1170   -8.7580    0.0000 O   0  0
   12.1150   -7.5200    0.0000 O   0  0
   14.9730  -11.6450    0.0000 O   0  0
   12.1150   -9.9950    0.0000 C   0  0  2  0  0  0
   12.8300  -10.4080    0.0000 C   0  0  2  0  0  0
   12.1150   -9.1700    0.0000 C   0  0  2  0  0  0
   13.5440   -9.9950    0.0000 C   0  0  2  0  0  0
   14.9730   -9.9950    0.0000 C   0  0  1  0  0  0
   12.8300   -8.7580    0.0000 C   0  0  1  0  0  0
   10.6860   -9.9950    0.0000 C   0  0  2  0  0  0
   14.9730   -9.1700    0.0000 C   0  0  1  0  0  0
   15.6880  -10.4080    0.0000 C   0  0  1  0  0  0
    9.9720  -10.4080    0.0000 C   0  0  2  0  0  0
    9.2580   -9.9950    0.0000 C   0  0  1  0  0  0
   15.6880   -8.7580    0.0000 C   0  0  2  0  0  0
    9.2580   -9.1700    0.0000 C   0  0  1  0  0  0
    9.9720   -8.7580    0.0000 C   0  0  2  0  0  0
   16.4020   -9.1700    0.0000 C   0  0
   12.8300   -7.9330    0.0000 C   0  0
   15.6880  -11.2330    0.0000 C   0  0
    9.9720   -7.9330    0.0000 C   0  0
 16  1  1  1
 22  1  1  1
 19  2  1  1
 20  2  1  1
  3 19  1  0
  3 21  1  0
  4 22  1  0
  4 29  1  0
  5 24  1  0
  5 30  1  0
 17  6  1  6
 18  7  1  1
 23  8  1  6
 25  9  1  1
 26 10  1  6
 27 11  1  1
 28 12  1  6
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 20 23  1  0
 20 24  1  0
 21 31  1  1
 22 25  1  0
 23 27  1  0
 24 32  1  6
 25 26  1  0
 26 28  1  0
 27 30  1  0
 28 29  1  0
 29 33  1  6
M  END
> <Synonyms>
3-Fucosyllactose

> <Source_Id>
HMDB02094

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Fucosyllactose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12614

> <Molecular_Formula>
C18H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.174125

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
   23.3480  -11.3250    0.0000 O   0  0
   20.4910  -11.3250    0.0000 O   0  5
   21.2050  -10.0880    0.0000 O   0  0
   24.0630  -10.0880    0.0000 O   0  0
   25.4920  -10.0880    0.0000 O   0  0
   26.2060  -11.3250    0.0000 O   0  0
   21.9200   -9.6750    0.0000 N   0  3
   22.6340  -10.0880    0.0000 C   0  0
   22.6340  -10.9130    0.0000 C   0  0  2  0  0  0
   22.3320   -8.9610    0.0000 C   0  0
   21.2050   -9.2630    0.0000 C   0  0
   21.5070  -10.3900    0.0000 C   0  0
   21.9200  -11.3250    0.0000 C   0  0
   21.2050  -10.9130    0.0000 C   0  0
   24.0630  -10.9130    0.0000 C   0  0
   24.7770  -11.3250    0.0000 C   0  0
   25.4920  -10.9130    0.0000 C   0  0
  1  9  1  0
  1 15  1  0
  2 14  1  0
  3 14  2  0
  4 15  2  0
  5 17  1  0
  6 17  2  0
  7  8  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  9 13  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
M  CHG  2   2  -1   7   1
M  END
> <Synonyms>
Malonylcarnitine

> <Source_Id>
HMDB02095

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Malonylcarnitine

> <Canonical_Smiles>
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CC(=O)O

> <MMDid>
12615

> <Molecular_Formula>
C10H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.105589

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   26.7150   -8.0820    0.0000 O   0  0
   25.2860   -8.0820    0.0000 O   0  0
   26.0000   -4.3690    0.0000 C   0  0
   25.2860   -3.9570    0.0000 C   0  0
   26.0000   -7.6690    0.0000 C   0  0
   26.0000   -5.1940    0.0000 C   0  0
   26.0000   -6.8440    0.0000 C   0  0
   26.7150   -5.6070    0.0000 C   0  0
   25.2860   -5.6070    0.0000 C   0  0
   25.2860   -6.4320    0.0000 C   0  0
   26.7150   -6.4320    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  4  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
  7 11  1  0
  8 11  2  0
  9 10  1  0
M  END
> <Synonyms>
4-Ethylbenzoic acid

> <Source_Id>
HMDB02097

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Ethylbenzoic acid

> <Canonical_Smiles>
CCc1ccc(cc1)C(=O)O

> <MMDid>
12616

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
   10.9840   -7.3810    0.0000 O   0  0
   12.4130   -9.0310    0.0000 O   0  0
   10.9840   -9.0310    0.0000 O   0  0
   11.6990   -6.1440    0.0000 O   0  0
   12.4130   -6.5560    0.0000 O   0  0
   13.8420   -7.3810    0.0000 O   0  0
    9.5550   -6.5560    0.0000 O   0  0
    9.5550   -4.9060    0.0000 O   0  0
   10.9840   -4.0810    0.0000 O   0  0
   13.8420   -9.8560    0.0000 O   0  0
   10.2700  -11.0940    0.0000 O   0  0
   11.6990  -11.0940    0.0000 O   0  0
    9.5550   -9.0310    0.0000 O   0  0
   13.1280  -10.2690    0.0000 O   0  0
    8.1260   -9.8560    0.0000 O   0  0
   11.6990   -7.7940    0.0000 C   0  0  2  0  0  0
   12.4130   -7.3810    0.0000 C   0  0  2  0  0  0
   11.6990   -8.6190    0.0000 C   0  0  1  0  0  0
   13.1280   -7.7940    0.0000 C   0  0  2  0  0  0
   13.1280   -8.6190    0.0000 C   0  0  1  0  0  0
   10.9840   -6.5560    0.0000 C   0  0  2  0  0  0
   10.2700   -6.1440    0.0000 C   0  0  2  0  0  0
   10.2700   -5.3190    0.0000 C   0  0  1  0  0  0
   10.9840   -4.9060    0.0000 C   0  0  1  0  0  0
   11.6990   -5.3190    0.0000 C   0  0  2  0  0  0
   10.9840   -9.8560    0.0000 C   0  0  1  0  0  0
   13.8420   -9.0310    0.0000 C   0  0
   10.2700  -10.2690    0.0000 C   0  0  1  0  0  0
   11.6990  -10.2690    0.0000 C   0  0  1  0  0  0
   12.4130   -4.9060    0.0000 C   0  0
    9.5550   -9.8560    0.0000 C   0  0  2  0  0  0
   12.4130   -9.8560    0.0000 C   0  0
    8.8410  -10.2690    0.0000 C   0  0
 16  1  1  6
 21  1  1  1
  2 18  1  0
  2 20  1  0
 18  3  1  1
 26  3  1  6
  4 21  1  0
  4 25  1  0
 17  5  1  1
 19  6  1  1
 22  7  1  1
 23  8  1  6
 24  9  1  6
 10 27  1  0
 28 11  1  6
 29 12  1  1
 31 13  1  6
 14 32  1  0
 15 33  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 27  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 30  1  6
 26 28  1  0
 26 29  1  0
 28 31  1  0
 29 32  1  0
 31 33  1  0
M  END
> <Synonyms>
2-Fucosyllactose

> <Source_Id>
HMDB02098

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Fucosyllactose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12617

> <Molecular_Formula>
C18H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.174125

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
   14.5970   -4.2480    0.0000 N   0  0
   16.0960   -5.2300    0.0000 N   0  0
   14.5970   -2.9130    0.0000 N   0  0
   16.8110   -3.9930    0.0000 N   0  0
   16.0960   -2.7550    0.0000 N   0  0
   15.3820   -3.9930    0.0000 C   0  0
   16.0960   -4.4050    0.0000 C   0  0
   15.3820   -3.1680    0.0000 C   0  0
   14.1120   -3.5800    0.0000 C   0  0
   16.8110   -3.1680    0.0000 C   0  0
   15.3820   -5.6430    0.0000 C   0  0
  1  6  1  0
  1  9  1  0
  2  7  1  0
  2 11  1  0
  3  8  1  0
  3  9  2  0
  4  7  2  0
  4 10  1  0
  5  8  1  0
  5 10  2  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
6-Methyladenine

> <Source_Id>
HMDB02099

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-Methyladenine

> <Canonical_Smiles>
CNc1ncnc2nc[nH]c12

> <MMDid>
12618

> <Molecular_Formula>
C6H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.070145

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   -0.9560    5.3490    0.0000 C   0  0
   -1.7620    5.5210    0.0000 C   0  0  1  0  0  0
   -2.3140    4.9080    0.0000 C   0  0
   -2.0600    4.1230    0.0000 C   0  0
   -1.2530    3.9520    0.0000 C   0  0  2  0  0  0
   -0.7010    4.5650    0.0000 C   0  0
   -2.6120    3.5100    0.0000 C   0  0
   -2.3570    2.7250    0.0000 C   0  0
   -1.5500    2.5540    0.0000 C   0  0  2  0  0  0
   -0.9980    3.1670    0.0000 C   0  0  2  0  0  0
   -1.2950    1.7690    0.0000 C   0  0  1  0  0  0
   -0.4880    1.5980    0.0000 C   0  0  2  0  0  0
    0.0640    2.2110    0.0000 C   0  0
   -0.1910    2.9950    0.0000 C   0  0
   -1.7070    1.0550    0.0000 C   0  0
   -1.1550    0.4420    0.0000 C   0  0
   -0.4020    0.7770    0.0000 C   0  0
    0.3130    0.3650    0.0000 C   0  0  1  0  0  0
    1.0270    0.7770    0.0000 C   0  0
    1.7420    0.3650    0.0000 C   0  0
    2.4560    0.7770    0.0000 C   0  0
    3.1710    0.3650    0.0000 C   0  0  2  0  0  0
    3.8850    0.7770    0.0000 C   0  0
    4.6000    0.3650    0.0000 O   0  0
    0.3130   -0.4600    0.0000 C   0  0
    3.1710   -0.4600    0.0000 C   0  0
    0.2970    1.3430    0.0000 C   0  0
   -0.4460    3.7800    0.0000 C   0  0
   -2.0170    6.3050    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 29  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 28  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 27  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 25  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  6
 23 24  1  0
M  END
> <Synonyms>
27-Hydroxycholesterol

> <Source_Id>
HMDB02103

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
27-Hydroxycholesterol

> <Canonical_Smiles>
C[C@@H](CO)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12619

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    2.5290   -0.0750    0.0000 P   0  0
    2.5290    0.7500    0.0000 O   0  0
    3.3540   -0.0750    0.0000 O   0  0
    2.5290   -0.9000    0.0000 O   0  0
    1.7040   -0.0750    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
Dihydrogen Phosphate
phosphate-group
Dihydrogenphosphate Ion

> <Source_Id>
HMDB02105
PHOSPHATE-GROUP
DB02831

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Dihydrogen Phosphate

> <Canonical_Smiles>
OP(=O)(O)[O-]

> <MMDid>
12620

> <Molecular_Formula>
H2O4P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
96.968523

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   25.5490   -5.8030    0.0000 S   0  0
   27.6920   -4.5650    0.0000 O   0  0
   28.4070   -5.8030    0.0000 O   0  0
   26.9780   -6.6280    0.0000 N   0  0
   26.9780   -5.8030    0.0000 C   0  0  1  0  0  0
   26.2640   -5.3900    0.0000 C   0  0
   24.8350   -5.3900    0.0000 C   0  0
   27.6920   -5.3900    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  8  2  0
  5  4  1  1
  5  6  1  0
  5  8  1  0
M  END
> <Synonyms>
Methylcysteine

> <Source_Id>
HMDB02108

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methylcysteine

> <Canonical_Smiles>
CSC[C@H](N)C(=O)O

> <MMDid>
12621

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   25.2270   -7.4380    0.0000 O   0  0
   23.0840   -7.0260    0.0000 O   0  0
   23.7980   -5.7880    0.0000 O   0  0
   27.3710   -7.0260    0.0000 O   0  0
   28.8000   -4.5500    0.0000 N   0  0
   25.9420   -4.5500    0.0000 N   0  0
   27.3710   -4.5500    0.0000 N   0  0
   25.9420   -6.2000    0.0000 N   0  0
   28.0850   -5.7880    0.0000 N   0  0
   24.5130   -7.0260    0.0000 C   0  0  1  0  0  0
   23.7980   -7.4380    0.0000 C   0  0
   25.2270   -4.9630    0.0000 C   0  0
   24.5130   -6.2000    0.0000 C   0  0
   25.2270   -5.7880    0.0000 C   0  0
   28.0850   -4.9630    0.0000 C   0  0
   26.6560   -4.9630    0.0000 C   0  0
   27.3710   -6.2000    0.0000 C   0  0
   26.6560   -5.7880    0.0000 C   0  0
 10  1  1  1
  2 11  1  0
  3 13  2  0
  4 17  2  0
  5 15  1  0
  6 12  1  0
  6 16  1  0
  7 15  1  0
  7 16  1  0
  8 14  2  0
  8 18  1  0
  9 15  2  0
  9 17  1  0
 10 11  1  0
 10 13  1  0
 12 14  1  0
 13 14  1  0
 16 18  2  0
 17 18  1  0
M  END
> <Synonyms>
Hydroxysepiapterin

> <Source_Id>
HMDB02109

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxysepiapterin

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(=N2)C(=O)[C@@H](O)CO)N1

> <MMDid>
12622

> <Molecular_Formula>
C9H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.081105

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   -1.0700    2.5100    0.0000 O   0  0
   -0.3550    2.0980    0.0000 C   0  0
    0.3590    2.5100    0.0000 O   0  0
   -0.3550    1.2730    0.0000 C   0  0  2  0  0  0
    0.3120    0.7880    0.0000 N   0  0
    0.0570    0.0030    0.0000 C   0  0
   -0.7680    0.0030    0.0000 C   0  0
   -1.0230    0.7880    0.0000 C   0  0  2  0  0  0
   -1.8070    1.0430    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
M  END
> <Synonyms>
3-Hydroxy-L-proline

> <Source_Id>
HMDB02113

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxy-L-proline

> <Canonical_Smiles>
O[C@H]1CCN[C@H]1C(=O)O

> <MMDid>
12623

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
   12.6940  -10.5990    0.0000 C   0  0
   11.9800  -11.0120    0.0000 C   0  0
   11.2650  -10.5990    0.0000 C   0  0
   11.2650   -9.7740    0.0000 C   0  0
   11.9800   -9.3620    0.0000 C   0  0
   12.6940   -9.7740    0.0000 C   0  0
   11.9800  -11.8370    0.0000 O   0  0
   11.9800   -8.5370    0.0000 C   0  0
   12.6940   -8.1240    0.0000 C   0  0
   12.6940   -7.2990    0.0000 C   0  0
   13.4090   -6.8870    0.0000 C   0  0
   11.9800   -6.8870    0.0000 O   0  0
   13.4090   -6.0620    0.0000 C   0  0
   12.6940   -5.6490    0.0000 C   0  0
   14.1230   -5.6490    0.0000 O   0  0
   11.9800   -6.0620    0.0000 C   0  0
   11.2650   -5.6490    0.0000 C   0  0
   10.5510   -6.0620    0.0000 C   0  0
    9.8360   -5.6490    0.0000 C   0  0
    9.8360   -4.8240    0.0000 C   0  0
   10.5510   -4.4120    0.0000 C   0  0
   11.2650   -4.8240    0.0000 C   0  0
    9.1220   -4.4120    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 23  1  0
 21 22  1  0
M  END
> <Synonyms>
Bisdemethoxycurcumin

> <Source_Id>
HMDB02114

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Bisdemethoxycurcumin

> <Canonical_Smiles>
Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1

> <MMDid>
12624

> <Molecular_Formula>
C19H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.10486

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   10.6480   -8.3020    0.0000 O   0  0
   13.3010   -9.4830    0.0000 O   0  0
   14.2030   -5.6350    0.0000 O   0  0
   10.9910   -2.9330    0.0000 O   0  0
   12.3890   -2.6360    0.0000 O   0  0
   12.0200   -7.7750    0.0000 C   0  0  1  0  0  0
   12.7740   -8.1100    0.0000 C   0  0  2  0  0  0
   11.4680   -8.3880    0.0000 C   0  0  1  0  0  0
   12.6880   -8.9310    0.0000 C   0  0  1  0  0  0
   11.8810   -9.1020    0.0000 C   0  0
   11.8490   -6.9680    0.0000 C   0  0
   13.4880   -7.6980    0.0000 C   0  0
   11.0640   -6.7130    0.0000 C   0  0
   13.4880   -6.8730    0.0000 C   0  0
   14.2030   -6.4600    0.0000 C   0  0  2  0  0  0
   10.8920   -5.9060    0.0000 C   0  0
   14.9170   -6.8730    0.0000 C   0  0
   15.6320   -6.4600    0.0000 C   0  0
   11.5060   -5.3540    0.0000 C   0  0
   16.3460   -6.8730    0.0000 C   0  0
   11.3340   -4.5470    0.0000 C   0  0
   17.0610   -6.4600    0.0000 C   0  0
   11.9470   -3.9950    0.0000 C   0  0
   17.7750   -6.8730    0.0000 C   0  0
   11.7760   -3.1880    0.0000 C   0  0
  8  1  1  1
  9  2  1  6
 15  3  1  1
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
 13 16  2  0
 14 15  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Synonyms>
8-isoprostaglandin PGF2b
LMFA03110006

> <Source_Id>
HMDB02115
LMFA03110006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-isoprostaglandin PGF2b

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
12625

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   10.8250   -5.7210    0.0000 O   0  0
   12.2540   -5.7210    0.0000 O   0  0
   13.6830   -7.3710    0.0000 O   0  0
   12.9680   -6.1340    0.0000 O   0  0
   11.5390   -6.9590    0.0000 C   0  0
   12.2540   -7.3710    0.0000 C   0  0
   10.8250   -7.3710    0.0000 C   0  0
   12.2540   -8.1960    0.0000 C   0  0
   11.5390   -6.1340    0.0000 C   0  0
   10.8250   -8.1960    0.0000 C   0  0
   11.5390   -8.6090    0.0000 C   0  0
   10.1100   -6.1340    0.0000 C   0  0
   12.9680   -6.9590    0.0000 C   0  0
    9.3960   -5.7210    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2  9  2  0
  3 13  1  0
  4 13  2  0
  5  6  2  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 13  1  0
  7 10  2  0
  8 11  2  0
 10 11  1  0
 12 14  1  0
M  END
> <Synonyms>
Monoethyl phthalate

> <Source_Id>
HMDB02120

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monoethyl phthalate

> <Canonical_Smiles>
CCOC(=O)c1ccccc1C(=O)O

> <MMDid>
12626

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   12.9150  -10.4420    0.0000 C   0  0
   12.3630  -11.0550    0.0000 C   0  0  2  0  0  0
   12.6180  -11.8400    0.0000 C   0  0
   13.4250  -12.0110    0.0000 C   0  0  2  0  0  0
   13.9770  -11.3980    0.0000 C   0  0  2  0  0  0
   13.7220  -10.6130    0.0000 C   0  0
   13.6800  -12.7960    0.0000 C   0  0
   14.4860  -12.9670    0.0000 C   0  0  2  0  0  0
   15.0380  -12.3540    0.0000 C   0  0  2  0  0  0
   14.7840  -11.5690    0.0000 C   0  0  2  0  0  0
   15.8460  -12.5260    0.0000 C   0  0  1  0  0  0
   16.3980  -11.9120    0.0000 C   0  0  2  0  0  0
   16.1430  -11.1280    0.0000 C   0  0  2  0  0  0
   15.3360  -10.9560    0.0000 C   0  0
   16.2580  -13.2400    0.0000 C   0  0
   17.0650  -13.0680    0.0000 C   0  0
   17.1510  -12.2480    0.0000 C   0  0  2  0  0  0
   17.8660  -11.8360    0.0000 C   0  0  2  0  0  0
   17.8660  -11.0100    0.0000 C   0  0
   18.5800  -12.2480    0.0000 C   0  0
   19.2950  -11.8360    0.0000 C   0  0
   20.0090  -12.2480    0.0000 C   0  0
   20.7240  -11.8360    0.0000 C   0  0
   20.0090  -13.0730    0.0000 O   0  0
   20.7240  -11.0100    0.0000 O   0  0
   21.4380  -12.2480    0.0000 C   0  0
   17.0110  -11.3600    0.0000 C   0  0
   16.6950  -10.5150    0.0000 O   0  0
   14.5290  -10.7850    0.0000 C   0  0
   14.7410  -13.7520    0.0000 O   0  0
   11.5560  -10.8830    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 31  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 29  1  1
  7  8  1  0
  9  8  1  6
  8 30  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 27  1  1
 13 14  1  0
 13 28  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <Synonyms>
27-nor-5b-cholestane-3a,7a,12a,24,25-pentol

> <Source_Id>
HMDB02126

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
27-nor-5b-cholestane-3a,7a,12a,24,25-pentol

> <Canonical_Smiles>
CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12627

> <Molecular_Formula>
C26H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.334525

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   -0.5670    0.4640    0.0000 C   0  0
    0.1470    0.0510    0.0000 C   0  0
    0.1470   -0.7740    0.0000 O   0  0
    0.8620    0.4640    0.0000 C   0  0
   -0.5670    1.2880    0.0000 O   0  0
   -1.2820    0.0510    0.0000 O   0  0
    1.5760    0.0510    0.0000 S   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2  4  1  0
  4  7  1  0
M  END
> <Synonyms>
3-Mercaptolactic acid

> <Source_Id>
HMDB02127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Mercaptolactic acid

> <Canonical_Smiles>
OC(CS)C(=O)O

> <MMDid>
12628

> <Molecular_Formula>
C3H6O3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.003766

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   24.7030   -5.9220    0.0000 O   0  0
   27.5610   -5.9220    0.0000 N   0  0
   26.1320   -3.4470    0.0000 N   0  0
   26.8460   -4.6840    0.0000 N   0  0
   26.1320   -5.9220    0.0000 N   0  0
   26.8460   -5.5090    0.0000 C   0  0
   26.1320   -4.2720    0.0000 C   0  0
   25.4180   -5.5090    0.0000 C   0  0
   25.4180   -4.6840    0.0000 C   0  0
  1  8  2  0
  2  6  1  0
  3  7  1  0
  4  6  1  0
  4  7  1  0
  5  6  2  0
  5  8  1  0
  7  9  2  0
  8  9  1  0
M  END
> <Synonyms>
2,4-Diamino-6-hydroxypyrimidine

> <Source_Id>
HMDB02128

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,4-Diamino-6-hydroxypyrimidine

> <Canonical_Smiles>
NC1=CC(=O)N=C(N)N1

> <MMDid>
12629

> <Molecular_Formula>
C4H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.054161

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   11.9760   -6.4940    0.0000 O   0  0
   14.8340   -8.1440    0.0000 O   0  0
   13.4050   -6.4940    0.0000 O   0  0
   14.1200   -6.9070    0.0000 O   0  0
   12.6910   -7.7320    0.0000 C   0  0
   13.4050   -8.1440    0.0000 C   0  0
   11.9760   -8.1440    0.0000 C   0  0
   13.4050   -8.9690    0.0000 C   0  0
   11.9760   -8.9690    0.0000 C   0  0
   12.6910   -9.3820    0.0000 C   0  0
   12.6910   -6.9070    0.0000 C   0  0
   14.1200   -7.7320    0.0000 C   0  0
   11.9760   -5.6690    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2 12  1  0
  3 11  2  0
  4 12  2  0
  5  6  2  0
  5  7  1  0
  5 11  1  0
  6  8  1  0
  6 12  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
Monomethyl phthalate

> <Source_Id>
HMDB02130

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monomethyl phthalate

> <Canonical_Smiles>
COC(=O)c1ccccc1C(=O)O

> <MMDid>
12630

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   13.0870   -7.8170    0.0000 O   0  0
   12.7830  -10.7050    0.0000 O   0  0
   16.7210  -10.3740    0.0000 O   0  0
   19.0130   -7.7220    0.0000 O   0  0
   18.2990   -6.4840    0.0000 O   0  0
   14.0120   -8.9590    0.0000 C   0  0  1  0  0  0
   13.9260   -9.7800    0.0000 C   0  0  2  0  0  0
   13.2580   -8.6240    0.0000 C   0  0  2  0  0  0
   13.1190   -9.9510    0.0000 C   0  0  1  0  0  0
   12.7060   -9.2370    0.0000 C   0  0
   14.7260   -8.5470    0.0000 C   0  0
   14.5390  -10.3320    0.0000 C   0  0
   14.7260   -7.7220    0.0000 C   0  0
   15.3230  -10.0770    0.0000 C   0  0
   15.9360  -10.6290    0.0000 C   0  0  2  0  0  0
   15.4410   -7.3090    0.0000 C   0  0
   16.1550   -7.7220    0.0000 C   0  0
   15.7650  -11.4360    0.0000 C   0  0
   16.8700   -7.3090    0.0000 C   0  0
   14.9800  -11.6910    0.0000 C   0  0
   17.5840   -7.7220    0.0000 C   0  0
   14.8090  -12.4980    0.0000 C   0  0
   18.2990   -7.3090    0.0000 C   0  0
   15.4220  -13.0500    0.0000 C   0  0
   16.2060  -12.7950    0.0000 C   0  0
  8  1  1  6
  9  2  1  6
 15  3  1  1
  4 23  1  0
  5 23  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
 13 16  2  0
 14 15  1  0
 15 18  1  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
8-iso-PGF3a
LMFA03110007

> <Source_Id>
HMDB02132
LMFA03110007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-iso-PGF3a

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
12631

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    9.9340   -8.9690    0.0000 C   0  0
   10.6480   -8.5570    0.0000 C   0  0
   11.3630   -8.9690    0.0000 C   0  0
   12.0770   -8.5570    0.0000 C   0  0
   12.7920   -8.9690    0.0000 S   0  0
   13.5060   -8.5570    0.0000 C   0  0
   14.2200   -8.9690    0.0000 C   0  0
   14.9350   -8.5570    0.0000 C   0  0
   14.9350   -7.7320    0.0000 O   0  0
   15.6490   -8.9690    0.0000 O   0  0
   14.2200   -9.7940    0.0000 N   0  0
    9.2190   -8.5570    0.0000 O   0  0
    9.9340   -9.7940    0.0000 O   0  0
   10.6480   -7.7320    0.0000 O   0  0
  1  2  1  0
  1 12  1  0
  1 13  2  0
  2  3  1  0
  2 14  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
S-(3-oxo-3-carboxy-n-propyl)cysteine

> <Source_Id>
HMDB02135

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-(3-oxo-3-carboxy-n-propyl)cysteine

> <Canonical_Smiles>
NC(CSCCC(=O)C(=O)O)C(=O)O

> <MMDid>
12632

> <Molecular_Formula>
C7H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.035795

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   30.9440   -5.5890    0.0000 S   0  0
   19.3950   -6.7070    0.0000 P   0  0
   20.2270   -5.1770    0.0000 P   0  0
   21.6560   -5.1770    0.0000 P   0  0
   17.3300   -5.2540    0.0000 O   0  0
   18.6100   -6.9620    0.0000 O   0  0
   16.8550   -7.3350    0.0000 O   0  0
   19.5120   -5.5890    0.0000 O   0  0
   19.6500   -7.4920    0.0000 O   0  0
   20.1800   -6.4520    0.0000 O   0  0
   20.9420   -4.7640    0.0000 O   0  0
   19.1400   -5.9220    0.0000 O   0  0
   22.3700   -5.5890    0.0000 O   0  0
   19.8140   -4.4620    0.0000 O   0  0
   20.6400   -5.8910    0.0000 O   0  0
   24.5140   -6.8270    0.0000 O   0  0
   21.2430   -5.8910    0.0000 O   0  0
   22.0680   -4.4620    0.0000 O   0  0
   25.2280   -4.7640    0.0000 O   0  0
   28.0860   -4.7640    0.0000 O   0  0
   31.6580   -6.8270    0.0000 O   0  0
   15.9570   -5.7810    0.0000 N   0  0
   14.6520   -6.0580    0.0000 N   0  0
   15.8000   -4.2820    0.0000 N   0  0
   14.4410   -3.8400    0.0000 N   0  0
   13.3790   -4.7960    0.0000 N   0  0
   25.9430   -6.0020    0.0000 N   0  0
   28.8010   -6.0020    0.0000 N   0  0
   17.9970   -6.4100    0.0000 C   0  0  1  0  0  0
   17.1900   -6.5810    0.0000 C   0  0  2  0  0  0
   18.0840   -5.5890    0.0000 C   0  0  1  0  0  0
   16.7780   -5.8670    0.0000 C   0  0  1  0  0  0
   18.7980   -5.1770    0.0000 C   0  0
   15.5450   -5.0660    0.0000 C   0  0
   15.4050   -6.3940    0.0000 C   0  0
   14.7380   -5.2380    0.0000 C   0  0
   23.7990   -5.5890    0.0000 C   0  0
   14.1860   -4.6250    0.0000 C   0  0
   24.5140   -6.0020    0.0000 C   0  0  2  0  0  0
   23.0850   -5.1770    0.0000 C   0  0
   23.3870   -6.3040    0.0000 C   0  0
   24.2120   -4.8750    0.0000 C   0  0
   15.2480   -3.6680    0.0000 C   0  0
   25.2280   -5.5890    0.0000 C   0  0
   26.6570   -5.5890    0.0000 C   0  0
   27.3720   -6.0020    0.0000 C   0  0
   28.0860   -5.5890    0.0000 C   0  0
   35.9450   -6.0020    0.0000 C   0  0
   36.6600   -5.5890    0.0000 C   0  0
   35.2310   -5.5890    0.0000 C   0  0
   37.3740   -6.0020    0.0000 C   0  0
   34.5160   -6.0020    0.0000 C   0  0
   29.5150   -5.5890    0.0000 C   0  0
   38.0890   -5.5890    0.0000 C   0  0
   30.2300   -6.0020    0.0000 C   0  0
   33.8020   -5.5890    0.0000 C   0  0
   33.0880   -6.0020    0.0000 C   0  0
   32.3730   -5.5890    0.0000 C   0  0
   31.6580   -6.0020    0.0000 C   0  0
  1 55  1  0
  1 59  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  1
 30  7  1  1
  8 33  1  0
 13 40  1  0
 39 16  1  6
 19 44  2  0
 20 47  2  0
 21 59  2  0
 32 22  1  6
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 43  1  0
 25 38  1  0
 25 43  2  0
 26 38  1  0
 27 44  1  0
 27 45  1  0
 28 47  1  0
 28 53  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  6
 34 36  1  0
 36 38  2  0
 37 39  1  0
 37 40  1  0
 37 41  1  0
 37 42  1  0
 39 44  1  0
 45 46  1  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 54  1  0
 52 56  1  0
 53 55  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
trans-3-Decenoyl-CoA

> <Source_Id>
HMDB02137

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-3-Decenoyl-CoA

> <Canonical_Smiles>
CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12633

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910592D

 63 63  0  0  0  0            999 V2000
   -9.0440    4.6260    0.0000 C   0  0
   -8.3300    4.2130    0.0000 C   0  0
   -8.3300    3.3880    0.0000 C   0  0
   -9.0440    2.9760    0.0000 C   0  0
   -9.7590    3.3880    0.0000 C   0  0
   -9.7590    4.2130    0.0000 C   0  0
  -10.4730    4.6260    0.0000 O   0  0
   -7.6150    2.9760    0.0000 O   0  0
   -9.0440    5.4510    0.0000 O   0  0
   -9.7590    5.8630    0.0000 C   0  0
   -7.6150    4.6260    0.0000 O   0  0
   -6.9010    4.2130    0.0000 C   0  0
   -9.0440    2.1510    0.0000 C   0  0
  -10.4730    2.9760    0.0000 C   0  0
  -11.1880    3.3880    0.0000 C   0  0
  -11.9020    2.9760    0.0000 C   0  0
  -12.6170    3.3880    0.0000 C   0  0
  -13.3310    2.9760    0.0000 C   0  0
  -14.0460    3.3880    0.0000 C   0  0
  -14.7600    2.9760    0.0000 C   0  0
  -15.4740    3.3880    0.0000 C   0  0
  -16.1890    2.9760    0.0000 C   0  0
  -16.9040    3.3880    0.0000 C   0  0
  -17.6180    2.9760    0.0000 C   0  0
  -18.3320    3.3880    0.0000 C   0  0
  -19.0470    2.9760    0.0000 C   0  0
  -19.7610    3.3880    0.0000 C   0  0
  -20.4760    2.9760    0.0000 C   0  0
  -21.1900    3.3880    0.0000 C   0  0
  -21.9050    2.9760    0.0000 C   0  0
  -22.6190    3.3880    0.0000 C   0  0
  -23.3340    2.9760    0.0000 C   0  0
  -24.0480    3.3880    0.0000 C   0  0
  -24.7630    2.9760    0.0000 C   0  0
  -25.4770    3.3880    0.0000 C   0  0
  -26.1920    2.9760    0.0000 C   0  0
  -26.9060    3.3880    0.0000 C   0  0
  -27.6200    2.9760    0.0000 C   0  0
  -28.3350    3.3880    0.0000 C   0  0
  -28.3350    4.2130    0.0000 C   0  0
  -27.6200    4.6260    0.0000 C   0  0
  -27.6200    5.4510    0.0000 C   0  0
  -26.9060    5.8630    0.0000 C   0  0
  -26.9060    6.6880    0.0000 C   0  0
  -26.1920    7.1010    0.0000 C   0  0
  -26.1920    7.9260    0.0000 C   0  0
  -25.4770    8.3380    0.0000 C   0  0
  -25.4770    9.1630    0.0000 C   0  0
  -24.7630    9.5760    0.0000 C   0  0
  -24.7630   10.4010    0.0000 C   0  0
  -24.0480   10.8130    0.0000 C   0  0
  -24.0480   11.6380    0.0000 C   0  0
  -23.3340   12.0510    0.0000 C   0  0
  -11.9020    2.1510    0.0000 C   0  0
  -14.7600    2.1510    0.0000 C   0  0
  -17.6180    2.1510    0.0000 C   0  0
  -20.4760    2.1510    0.0000 C   0  0
  -23.3340    2.1510    0.0000 C   0  0
  -26.1920    2.1510    0.0000 C   0  0
  -29.0500    4.6260    0.0000 C   0  0
  -27.6200    7.1010    0.0000 C   0  0
  -26.1920    9.5760    0.0000 C   0  0
  -24.7630   12.0510    0.0000 C   0  0
  1  2  2  0
  1  6  1  0
  1  9  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5 14  1  0
  6  7  2  0
  9 10  1  0
 11 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 54  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 55  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 56  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 57  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 58  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 59  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 60  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 61  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 62  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 63  1  0
M  END
> <Synonyms>
Ubisemiquinone

> <Source_Id>
HMDB02139

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ubisemiquinone

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
12634

> <Molecular_Formula>
C59H90O4

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.68391

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   26.0330  -11.4010    0.0000 O   0  0
   25.3190  -10.9890    0.0000 O   0  0
   19.6030  -10.1640    0.0000 O   0  0
   17.4600   -9.7510    0.0000 O   0  0
   18.8890   -9.7510    0.0000 O   0  0
   15.3160  -10.9890    0.0000 O   0  0
   16.0310  -12.2260    0.0000 O   0  0
   24.6040  -12.2260    0.0000 N   0  0
   24.6040  -13.8760    0.0000 N   0  0
   22.4610  -12.6390    0.0000 N   0  0
   26.0330  -13.8760    0.0000 N   0  0
   26.7480  -12.6390    0.0000 N   0  0
   18.8890  -11.4010    0.0000 N   0  0
   27.4620  -13.8760    0.0000 N   0  0
   23.8900  -12.6390    0.0000 C   0  0
   23.8900  -13.4640    0.0000 C   0  0
   23.1760  -12.2260    0.0000 C   0  0
   25.3190  -12.6390    0.0000 C   0  0
   25.3190  -13.4640    0.0000 C   0  0
   26.0330  -12.2260    0.0000 C   0  0
   24.6040  -11.4010    0.0000 C   0  0
   21.7470  -12.2260    0.0000 C   0  0
   26.7480  -13.4640    0.0000 C   0  0
   21.0320  -12.6390    0.0000 C   0  0
   21.7470  -11.4010    0.0000 C   0  0
   18.1740  -10.9890    0.0000 C   0  0  2  0  0  0
   17.4600  -11.4010    0.0000 C   0  0
   20.3180  -11.4010    0.0000 C   0  0
   20.3180  -12.2260    0.0000 C   0  0
   21.0320  -10.9890    0.0000 C   0  0
   19.6030  -10.9890    0.0000 C   0  0
   16.7450  -10.9890    0.0000 C   0  0
   18.1740  -10.1640    0.0000 C   0  0
   16.0310  -11.4010    0.0000 C   0  0
  1 20  2  0
  2 21  2  0
  3 31  2  0
  4 33  1  0
  5 33  2  0
  6 34  1  0
  7 34  2  0
  8 15  1  0
  8 18  1  0
  8 21  1  0
  9 16  1  0
  9 19  1  0
 10 17  1  0
 10 22  1  0
 11 19  1  0
 11 23  1  0
 12 20  1  0
 12 23  2  0
 26 13  1  6
 13 31  1  0
 14 23  1  0
 15 16  1  0
 15 17  1  0
 18 19  2  0
 18 20  1  0
 22 24  2  0
 22 25  1  0
 24 29  1  0
 25 30  2  0
 26 27  1  0
 26 33  1  0
 27 32  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 32 34  1  0
M  END
> <Synonyms>
Pteroyl-D-glutamic acid
Leucovorin

> <Source_Id>
HMDB02140
DB00650

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Pteroyl-D-glutamic acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)N2C=O)N1

> <MMDid>
12635

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   15.1110   -7.6450    0.0000 C   0  0
   14.3970   -8.0580    0.0000 C   0  0
   13.6820   -7.6450    0.0000 O   0  0
   15.8260   -7.2330    0.0000 N   0  0
   14.3970   -8.8830    0.0000 O   0  0
   14.6990   -6.9310    0.0000 C   0  0
   16.5400   -7.6450    0.0000 C   0  0
   15.5240   -8.3600    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  6  1  0
  1  8  1  0
  2  3  1  0
  2  5  2  0
  4  7  1  0
M  END
> <Synonyms>
N-Methyl-a-aminoisobutyric acid

> <Source_Id>
HMDB02141

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methyl-a-aminoisobutyric acid

> <Canonical_Smiles>
CNC(C)(C)C(=O)O

> <MMDid>
12636

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   16.7660   -2.8340    0.0000 O   0  0
   13.9080   -2.8340    0.0000 O   0  0
   15.3370   -2.8340    0.0000 N   0  0
   16.0520   -4.0720    0.0000 N   0  0
   16.0520   -3.2470    0.0000 C   0  0
   14.6230   -3.2470    0.0000 C   0  0
   15.3370   -4.4840    0.0000 C   0  0
   14.6230   -4.0720    0.0000 C   0  0
   15.3370   -2.0090    0.0000 C   0  0
   16.7660   -4.4840    0.0000 C   0  0
  1  5  2  0
  2  6  2  0
  3  5  1  0
  3  6  1  0
  3  9  1  0
  4  5  1  0
  4  7  1  0
  4 10  1  0
  6  8  1  0
  7  8  2  0
M  END
> <Synonyms>
1,3-Dimethyluracil

> <Source_Id>
HMDB02144

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,3-Dimethyluracil

> <Canonical_Smiles>
CN1C=CC(=O)N(C)C1=O

> <MMDid>
12637

> <Molecular_Formula>
C6H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.058578

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   35.9250  -22.1840    0.0000 S   0  0
   26.6290  -22.0600    0.0000 P   0  0
   25.2020  -21.9780    0.0000 P   0  0
   23.5660  -19.2870    0.0000 P   0  0
   25.8920  -22.4310    0.0000 O   0  0
   27.3660  -21.6900    0.0000 O   0  0
   24.5130  -21.5250    0.0000 O   0  0
   23.6910  -20.1030    0.0000 O   0  0
   26.2580  -21.3230    0.0000 O   0  0
   24.7490  -22.6680    0.0000 O   0  0
   24.3820  -19.1630    0.0000 O   0  0
   23.4420  -18.4720    0.0000 O   0  0
   29.5770  -20.5780    0.0000 O   0  0
   21.9600  -19.6290    0.0000 O   0  0
   22.3140  -21.7340    0.0000 O   0  0
   26.9990  -22.7980    0.0000 O   0  0
   25.6550  -21.2890    0.0000 O   0  0
   22.7510  -19.4120    0.0000 O   0  0
   36.7100  -20.9900    0.0000 O   0  0
   30.1710  -22.6780    0.0000 O   0  0
   33.0240  -22.8430    0.0000 O   0  0
   30.9560  -21.4840    0.0000 N   0  0
   33.8090  -21.6490    0.0000 N   0  0
   18.3430  -21.9640    0.0000 N   0  0
   20.9740  -21.1290    0.0000 N   0  0
   19.6870  -20.7770    0.0000 N   0  0
   19.3480  -22.9790    0.0000 N   0  0
   20.7310  -22.6170    0.0000 N   0  0
   28.7920  -21.7720    0.0000 C   0  0
   29.5290  -21.4020    0.0000 C   0  0  2  0  0  0
   35.2360  -21.7310    0.0000 C   0  0
   28.0550  -22.1430    0.0000 C   0  0
   34.4980  -22.1020    0.0000 C   0  0
   31.6450  -21.9370    0.0000 C   0  0
   41.6310  -22.5140    0.0000 C   0  0
   40.9420  -22.0600    0.0000 C   0  0
   42.3680  -22.1430    0.0000 C   0  0
   23.7760  -21.8960    0.0000 C   0  0
   37.3520  -22.2660    0.0000 C   0  0
   32.3820  -21.5660    0.0000 C   0  0
   40.2050  -22.4310    0.0000 C   0  0
   38.0890  -21.8960    0.0000 C   0  0
   28.4220  -21.0350    0.0000 C   0  0
   29.1630  -22.5090    0.0000 C   0  0
   43.0580  -22.5960    0.0000 C   0  0
   21.7980  -21.0900    0.0000 C   0  0  1  0  0  0
   23.0860  -21.4430    0.0000 C   0  0  2  0  0  0
   22.2520  -20.4010    0.0000 C   0  0  1  0  0  0
   23.0470  -20.6190    0.0000 C   0  0  2  0  0  0
   36.6620  -21.8130    0.0000 C   0  0
   30.2190  -21.8550    0.0000 C   0  0
   33.0720  -22.0190    0.0000 C   0  0
   39.5150  -21.9780    0.0000 C   0  0
   38.7780  -22.3490    0.0000 C   0  0
   19.1390  -22.1810    0.0000 C   0  0
   20.5210  -21.8190    0.0000 C   0  0
   19.7260  -21.6010    0.0000 C   0  0
   20.4590  -20.4850    0.0000 C   0  0
   20.1440  -23.1970    0.0000 C   0  0
  1 31  1  0
  1 50  1  0
  2  5  1  0
  2  6  1  0
  2  9  1  0
  2 16  2  0
  3  5  1  0
  3  7  1  0
  3 10  1  0
  3 17  2  0
  4  8  1  0
  4 11  1  0
  4 12  1  0
  4 18  2  0
  6 32  1  0
  7 38  1  0
 49  8  1  6
 30 13  1  1
 48 14  1  6
 15 46  1  0
 15 47  1  0
 19 50  2  0
 20 51  2  0
 21 52  2  0
 22 34  1  0
 22 51  1  0
 23 33  1  0
 23 52  1  0
 24 55  1  0
 46 25  1  1
 25 56  1  0
 25 58  1  0
 26 57  1  0
 26 58  2  0
 27 55  1  0
 27 59  2  0
 28 56  2  0
 28 59  1  0
 29 30  1  0
 29 32  1  0
 29 43  1  0
 29 44  1  0
 30 51  1  0
 31 33  1  0
 34 40  1  0
 35 36  1  0
 35 37  1  0
 36 41  1  0
 37 45  1  0
 47 38  1  1
 39 42  1  0
 39 50  1  0
 40 52  1  0
 41 53  1  0
 42 54  1  0
 46 48  1  0
 47 49  1  0
 48 49  1  0
 53 54  2  0
 55 57  2  0
 56 57  1  0
M  END
> <Synonyms>
4-cis-Decenoyl-CoA

> <Source_Id>
HMDB02145

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-cis-Decenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12638

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   24.6580  -15.4200    0.0000 O   0  0
   28.9970  -15.6730    0.0000 O   0  0
   26.8050  -19.0870    0.0000 O   0  0
   20.7050  -13.4320    0.0000 O   0  0
   18.5010  -17.6750    0.0000 O   0  0
   20.7080  -14.2790    0.0000 O   0  0
   24.1740  -16.7260    0.0000 O   0  0
   28.3240  -16.9680    0.0000 O   0  0
   25.4440  -19.8740    0.0000 O   0  0
   20.8910  -12.0160    0.0000 O   0  0
   17.8480  -16.7420    0.0000 O   0  0
   25.3410  -16.7900    0.0000 O   0  0
   21.6140  -13.1740    0.0000 O   0  0
   22.7360  -18.4850    0.0000 O   0  0
   24.1930  -15.3950    0.0000 O   0  0
   21.9790  -16.6260    0.0000 O   0  0
   21.4570  -17.7620    0.0000 O   0  0
   18.1020  -11.8060    0.0000 O   0  0
   22.7460  -16.7870    0.0000 N   0  0
   19.5600  -14.4500    0.0000 N   0  0
   27.4080  -14.6940    0.0000 N   0  0
   26.0740  -17.7650    0.0000 N   0  0
   22.5710  -12.2360    0.0000 N   0  0
   18.4710  -15.6930    0.0000 N   0  0
   15.3480  -11.5980    0.0000 N   0  0
   17.9540  -13.6930    0.0000 N   0  0
   16.4190  -14.2980    0.0000 N   0  0
   15.8950  -12.9690    0.0000 N   0  0
   16.7840  -11.8510    0.0000 N   0  0
   23.0840  -15.8930    0.0000 C   0  0  1  0  0  0
   27.5680  -15.5470    0.0000 C   0  0  1  0  0  0
   25.4960  -18.3960    0.0000 C   0  0  1  0  0  0
   22.0690  -12.8910    0.0000 C   0  0  1  0  0  0
   19.2480  -16.1030    0.0000 C   0  0  1  0  0  0
   22.3880  -15.3480    0.0000 C   0  0
   26.8110  -15.9580    0.0000 C   0  0
   24.6090  -18.3590    0.0000 C   0  0
   22.7280  -13.4890    0.0000 C   0  0
   20.1060  -15.7230    0.0000 C   0  0
   18.6960  -14.4580    0.0000 C   0  0
   26.1040  -15.5290    0.0000 C   0  0
   22.1400  -14.5300    0.0000 C   0  0
   23.7670  -18.1410    0.0000 C   0  0
   23.3390  -14.1460    0.0000 C   0  0
   20.8930  -15.7800    0.0000 C   0  0
   18.6440  -13.2000    0.0000 C   0  0
   17.8320  -14.5090    0.0000 C   0  0
   17.0650  -14.8120    0.0000 C   0  0
   23.9520  -15.9000    0.0000 C   0  0
   28.2440  -16.1030    0.0000 C   0  0
   25.9340  -19.1560    0.0000 C   0  0
   21.2070  -12.7780    0.0000 C   0  0
   18.7140  -16.8310    0.0000 C   0  0
   25.3520  -15.9190    0.0000 C   0  0
   21.4800  -13.9880    0.0000 C   0  0
   23.0310  -17.6480    0.0000 C   0  0
   23.4380  -15.0620    0.0000 C   0  0
   21.7980  -15.9550    0.0000 C   0  0
   21.8290  -16.9430    0.0000 C   0  0
   16.0160  -12.1530    0.0000 C   0  0
   16.5410  -13.4820    0.0000 C   0  0
   17.4300  -12.3640    0.0000 C   0  0
   19.8910  -15.2330    0.0000 C   0  0
   17.3080  -13.1800    0.0000 C   0  0
   21.1830  -16.2600    0.0000 C   0  0
   20.6590  -14.9310    0.0000 C   0  0
   19.7700  -16.0490    0.0000 C   0  0
   21.3050  -15.4440    0.0000 C   0  0
   20.4160  -16.5630    0.0000 C   0  0
  1 49  1  0
  1 54  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 55  1  0
  7 49  2  0
  8 50  2  0
  9 51  2  0
 10 52  2  0
 11 53  2  0
 12 54  2  0
 13 55  2  0
 14 56  2  0
 15 57  2  0
 16 58  2  0
 17 59  2  0
 18 62  2  0
 19 30  1  0
 19 56  1  0
 19 59  1  0
 20 40  1  0
 20 63  1  0
 31 21  1  6
 32 22  1  6
 33 23  1  1
 34 24  1  1
 25 60  1  0
 26 46  1  0
 26 47  1  0
 26 64  1  0
 27 48  1  0
 27 61  1  0
 28 60  1  0
 28 61  1  0
 29 60  2  0
 29 62  1  0
 30 35  1  0
 30 49  1  1
 30 57  1  6
 31 36  1  0
 31 50  1  0
 32 37  1  0
 32 51  1  0
 33 38  1  0
 33 52  1  0
 34 39  1  0
 34 53  1  0
 35 42  1  0
 35 58  1  0
 36 41  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 47  1  0
 41 54  1  0
 42 55  1  0
 43 56  1  0
 44 57  1  0
 45 58  1  0
 47 48  1  0
 59 65  1  0
 61 64  2  0
 62 64  1  0
 63 66  2  0
 63 67  1  0
 65 68  2  0
 65 69  1  0
 66 68  1  0
 67 69  2  0
M  END
> <Synonyms>
5-Methyltetrahydropteroylpentaglutamate

> <Source_Id>
HMDB02148

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methyltetrahydropteroylpentaglutamate

> <Canonical_Smiles>
CN1C(CNc2ccc(cc2)C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](C(CC(=O)O)C(=O)CC[C@H](N)C(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)OC(=O)CC[C@H](N)C(=O)O)CNC3=C1C(=O)N=C(N)N3

> <MMDid>
12639

> <Molecular_Formula>
C40H53N11O18

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
11

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.357009

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   23.4580  -11.7340    0.0000 O   0  0
   22.0290  -13.3840    0.0000 O   0  0
   22.0290  -11.7340    0.0000 O   0  0
   24.1720  -12.9720    0.0000 C   0  0
   24.1720  -12.1470    0.0000 C   0  0
   23.4580  -13.3840    0.0000 C   0  0
   24.8870  -13.3840    0.0000 C   0  0
   24.8870  -11.7340    0.0000 C   0  0
   22.7430  -12.9720    0.0000 C   0  0
   25.6010  -12.9720    0.0000 C   0  0
   25.6010  -12.1470    0.0000 C   0  0
   22.7430  -12.1470    0.0000 C   0  0
  1  5  1  0
  1 12  1  0
  2  9  1  0
  3 12  2  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 12  1  0
 10 11  1  0
M  END
> <Synonyms>
3 Hydroxycoumarin

> <Source_Id>
HMDB02149

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3 Hydroxycoumarin

> <Canonical_Smiles>
OC1=Cc2ccccc2OC1=O

> <MMDid>
12640

> <Molecular_Formula>
C9H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.031695

$$$$

  SciTegic01210910592D

 68 72  0  0  1  0            999 V2000
   17.9120   -6.0130    0.0000 C   0  0  1  0  0  0
   18.6260   -6.4250    0.0000 O   0  0
   19.3410   -6.0130    0.0000 C   0  0  2  0  0  0
   19.3410   -5.1880    0.0000 C   0  0  1  0  0  0
   18.6260   -4.7750    0.0000 C   0  0  2  0  0  0
   17.9120   -5.1880    0.0000 C   0  0  2  0  0  0
   20.0550   -6.4250    0.0000 O   0  0
   20.0550   -7.2500    0.0000 C   0  0  2  0  0  0
   20.7700   -7.6630    0.0000 C   0  0  2  0  0  0
   20.7700   -8.4880    0.0000 C   0  0  1  0  0  0
   20.0550   -8.9000    0.0000 O   0  0
   19.3410   -8.4880    0.0000 C   0  0  1  0  0  0
   19.3410   -7.6630    0.0000 C   0  0  1  0  0  0
   20.0550   -4.7750    0.0000 O   0  0
   18.6260   -7.2500    0.0000 O   0  0
   18.6260   -3.9500    0.0000 O   0  0
   17.1970   -4.7750    0.0000 O   0  0
   17.1970   -6.4250    0.0000 C   0  0
   16.4830   -6.0130    0.0000 O   0  0
   21.4840   -8.9000    0.0000 O   0  0
   21.4840   -9.7250    0.0000 C   0  0  2  0  0  0
   18.6260   -8.9000    0.0000 C   0  0
   17.9120   -8.4880    0.0000 O   0  0
   20.7700  -10.1380    0.0000 C   0  0  2  0  0  0
   20.7700  -10.9630    0.0000 C   0  0  1  0  0  0
   21.4840  -11.3750    0.0000 C   0  0
   22.1990  -10.9630    0.0000 C   0  0  1  0  0  0
   22.1990  -10.1380    0.0000 C   0  0  2  0  0  0
   20.0550   -9.7250    0.0000 O   0  0
   21.4840   -7.2500    0.0000 N   0  0
   22.9130   -9.7250    0.0000 O   0  0
   23.6280  -10.1380    0.0000 C   0  0
   24.3420   -9.7250    0.0000 C   0  0  2  0  0  0
   25.0570  -10.1380    0.0000 C   0  0  1  0  0  0
   25.0570  -10.9630    0.0000 C   0  0  1  0  0  0
   24.3420  -11.3750    0.0000 C   0  0  1  0  0  0
   23.6280  -10.9630    0.0000 O   0  0
   24.3420  -12.2000    0.0000 C   0  0
   25.7710  -11.3750    0.0000 O   0  0
   24.3420   -8.9000    0.0000 O   0  0
   25.7710   -9.7250    0.0000 O   0  0
   20.0550  -11.3750    0.0000 O   0  0
   20.0550  -12.2000    0.0000 C   0  0  1  0  0  0
   22.9130  -11.3750    0.0000 C   0  0
   22.9130  -12.2000    0.0000 O   0  0
   19.3410  -12.6130    0.0000 C   0  0  2  0  0  0
   20.7700  -12.6130    0.0000 C   0  0  2  0  0  0
   21.2550  -13.2800    0.0000 O   0  0
   21.4840  -12.2000    0.0000 C   0  0
   21.9690  -11.5330    0.0000 O   0  0
   19.3410  -13.4380    0.0000 O   0  0
   18.6260  -12.2000    0.0000 C   0  0  1  0  0  0
   18.6260  -11.3750    0.0000 O   0  0
   17.9120  -12.6130    0.0000 C   0  0
   20.0550  -13.8500    0.0000 C   0  0  2  0  0  0
   20.7700  -13.4380    0.0000 O   0  0
   21.4840  -13.8500    0.0000 C   0  0  2  0  0  0
   21.4840  -14.6750    0.0000 C   0  0  2  0  0  0
   20.7700  -15.0880    0.0000 C   0  0  2  0  0  0
   20.0550  -14.6750    0.0000 C   0  0  2  0  0  0
   22.1990  -13.4380    0.0000 C   0  0
   22.1990  -15.0880    0.0000 O   0  0
   20.7700  -15.9130    0.0000 O   0  0
   19.3410  -15.0880    0.0000 O   0  0
   20.7700   -6.0130    0.0000 C   0  0
   21.4840   -6.4250    0.0000 C   0  0
   22.1990   -6.0130    0.0000 O   0  0
   17.1970  -12.2000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 18  1  6
  2  3  1  0
  3  4  1  0
  3  7  1  6
  4  5  1  0
  4 14  1  1
  5  6  1  0
  5 16  1  6
  6 17  1  1
  8  7  1  6
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 30  1  1
 10 11  1  0
 10 20  1  6
 11 12  1  0
 12 13  1  0
 12 22  1  6
 13 15  1  1
 18 19  1  0
 21 20  1  1
 21 24  1  0
 21 28  1  0
 22 23  1  0
 24 25  1  0
 24 29  1  6
 25 26  1  0
 25 42  1  1
 26 27  1  0
 27 28  1  0
 27 44  1  1
 28 31  1  1
 30 66  1  0
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 33 40  1  1
 34 35  1  0
 34 41  1  6
 35 36  1  0
 35 39  1  6
 36 37  1  0
 36 38  1  6
 43 42  1  6
 43 46  1  0
 43 47  1  0
 44 45  1  0
 46 51  1  6
 46 52  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 55 51  1  6
 52 53  1  6
 52 54  1  0
 54 68  2  0
 55 56  1  0
 55 60  1  0
 56 57  1  0
 57 58  1  0
 57 61  1  1
 58 59  1  0
 58 62  1  1
 59 60  1  0
 59 63  1  1
 60 64  1  6
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose

> <Source_Id>
HMDB02150

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)
C)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12641

> <Molecular_Formula>
C39H67NO28

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
997.384969

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    1.2670   -1.0910    0.0000 C   0  0  2  0  0  0
    1.5470   -1.8670    0.0000 C   0  0
    2.3590   -2.0120    0.0000 C   0  0
    1.7990   -0.4600    0.0000 C   0  0
    2.6110   -0.6050    0.0000 C   0  0
    3.1430    0.0250    0.0000 C   0  0
    3.9550   -0.1200    0.0000 C   0  0
    4.2350   -0.8960    0.0000 C   0  0  1  0  0  0
    5.0470   -1.0410    0.0000 C   0  0  2  0  0  0
    5.6980   -0.5350    0.0000 C   0  0
    6.3810   -0.9980    0.0000 C   0  0
    6.1520   -1.7900    0.0000 C   0  0  2  0  0  0
    6.6580   -2.4420    0.0000 C   0  0  2  0  0  0
    6.3480   -3.2060    0.0000 C   0  0
    5.3280   -1.8170    0.0000 C   0  0  2  0  0  0
    5.6870   -2.5590    0.0000 C   0  0
    4.7960   -2.4480    0.0000 C   0  0
    3.9840   -2.3020    0.0000 C   0  0
    3.7030   -1.5270    0.0000 C   0  0  2  0  0  0
    2.8910   -1.3810    0.0000 C   0  0  1  0  0  0
    3.1710   -2.1570    0.0000 C   0  0
    0.4550   -0.9460    0.0000 O   0  0
    7.4760   -2.3290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 22  1  1
  2  3  1  0
 20  3  1  1
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 19  1  0
  9 10  1  6
  9 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 15  1  0
 13 14  1  1
 13 23  1  0
 15 16  1  6
 15 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
M  END
> <Synonyms>
3a,20b-Pregnanediol

> <Source_Id>
HMDB02156

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,20b-Pregnanediol

> <Canonical_Smiles>
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12642

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   22.0380   -1.4950    0.0000 C   0  0
   21.2320   -1.3240    0.0000 C   0  0  2  0  0  0
   20.6800   -1.9370    0.0000 C   0  0
   20.9340   -2.7220    0.0000 C   0  0  2  0  0  0
   21.7410   -2.8930    0.0000 C   0  0  2  0  0  0
   22.2930   -2.2800    0.0000 C   0  0
   20.3820   -3.3350    0.0000 C   0  0
   20.6370   -4.1190    0.0000 C   0  0  2  0  0  0
   21.4440   -4.2910    0.0000 C   0  0  2  0  0  0
   21.9960   -3.6780    0.0000 C   0  0  2  0  0  0
   21.6990   -5.0750    0.0000 C   0  0  1  0  0  0
   22.5060   -5.2470    0.0000 C   0  0  2  0  0  0
   23.0580   -4.6340    0.0000 C   0  0  2  0  0  0
   22.8030   -3.8490    0.0000 C   0  0
   21.2870   -5.7900    0.0000 C   0  0
   21.8390   -6.4030    0.0000 C   0  0
   22.5920   -6.0680    0.0000 C   0  0  2  0  0  0
   20.9770   -0.5390    0.0000 O   0  0
   23.2910   -5.5020    0.0000 C   0  0
   23.3070   -6.4800    0.0000 C   0  0  1  0  0  0
   22.5480   -3.0650    0.0000 C   0  0
   24.0210   -6.0680    0.0000 C   0  0
   24.7360   -6.4800    0.0000 C   0  0
   25.4500   -6.0680    0.0000 C   0  0
   26.1650   -6.4800    0.0000 C   0  0
   26.8790   -6.0680    0.0000 C   0  0
   26.1650   -7.3050    0.0000 O   0  0
   23.3070   -7.3050    0.0000 C   0  0
   20.0850   -4.7320    0.0000 O   0  0
   25.4500   -5.2420    0.0000 O   0  0
   27.5940   -6.4800    0.0000 O   0  0
   23.8650   -4.8050    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 29  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 32  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 20 28  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 27  1  0
 26 31  1  0
M  END
> <Synonyms>
27-norcholestanehexol

> <Source_Id>
HMDB02157

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
27-norcholestanehexol

> <Canonical_Smiles>
C[C@H](CCC(O)C(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12643

> <Molecular_Formula>
C26H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.32944

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
   18.8020  -12.9540    0.0000 O   0  0
   25.2280  -19.2180    0.0000 O   0  0
   20.0520  -19.0650    0.0000 O   0  0
   19.0180  -11.5410    0.0000 O   0  0
   23.8210  -19.4700    0.0000 O   0  0
   21.4680  -19.2600    0.0000 O   0  0
   22.4400  -15.6310    0.0000 N   0  0
   22.3950  -13.8750    0.0000 N   0  0
   24.1380  -15.6160    0.0000 N   0  0
   24.1520  -13.8890    0.0000 N   0  0
   21.6060  -14.0280    0.0000 C   0  0
   23.9980  -16.4080    0.0000 C   0  0
   21.2320  -14.7930    0.0000 C   0  0
   23.2990  -16.7950    0.0000 C   0  0
   22.5630  -16.3920    0.0000 C   0  0
   21.6190  -15.4920    0.0000 C   0  0
   21.2480  -13.3290    0.0000 C   0  0
   21.8060  -16.8080    0.0000 C   0  0
   24.7920  -16.7820    0.0000 C   0  0
   22.5640  -13.0830    0.0000 C   0  0
   21.2450  -16.2570    0.0000 C   0  0
   23.9980  -13.0700    0.0000 C   0  0
   23.2920  -12.6960    0.0000 C   0  0
   21.8290  -12.7380    0.0000 C   0  0
   24.9560  -15.4340    0.0000 C   0  0
   25.3430  -16.2210    0.0000 C   0  0
   25.3300  -14.7280    0.0000 C   0  0
   20.4330  -13.2040    0.0000 C   0  0
   24.9140  -13.9990    0.0000 C   0  0
   24.7560  -12.6830    0.0000 C   0  0
   21.6930  -17.6250    0.0000 C   0  0
   24.9370  -17.5940    0.0000 C   0  0
   25.3170  -13.2350    0.0000 C   0  0
   20.4310  -16.3960    0.0000 C   0  0
   21.6830  -11.9260    0.0000 C   0  0
   26.1580  -16.3520    0.0000 C   0  0
   20.1330  -12.4350    0.0000 C   0  0
   20.9290  -17.9360    0.0000 C   0  0
   24.3070  -18.1260    0.0000 C   0  0
   26.1320  -13.1080    0.0000 C   0  0
   24.8810  -11.8680    0.0000 C   0  0
   19.3180  -12.3100    0.0000 C   0  0
   24.4520  -18.9380    0.0000 C   0  0
   20.8160  -18.7540    0.0000 C   0  0
   25.6500  -11.5680    0.0000 C   0  0
  1 42  1  0
  2 43  1  0
  3 44  1  0
  4 42  2  0
  5 43  2  0
  6 44  2  0
  7 15  1  0
  7 16  1  0
  8 11  1  0
  8 20  2  0
  9 12  1  0
  9 25  2  0
 10 22  1  0
 10 29  2  0
 11 13  1  0
 11 17  1  0
 12 14  1  0
 12 19  1  0
 13 16  1  0
 14 15  1  0
 15 18  2  0
 16 21  2  0
 17 24  2  0
 17 28  1  0
 18 21  1  0
 18 31  1  0
 19 26  2  0
 19 32  1  0
 20 23  1  0
 20 24  1  0
 21 34  1  0
 22 23  1  0
 22 30  1  0
 24 35  1  0
 25 26  1  0
 25 27  1  0
 26 36  1  0
 27 29  1  0
 28 37  1  0
 29 33  1  0
 30 33  2  0
 30 41  1  0
 31 38  1  0
 32 39  1  0
 33 40  1  0
 37 42  1  0
 38 44  1  0
 39 43  1  0
 41 45  2  0
M  END
> <Synonyms>
Harderoporphyrinogen

> <Source_Id>
HMDB02160

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Harderoporphyrinogen

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2Cc3[nH]c(CC4N=C(CC5=NC(CC1=N2)C(=C5C)C=C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
12644

> <Molecular_Formula>
C35H42N4O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.310436

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    5.4850    4.6470    0.0000 C   0  0
    5.2300    5.4320    0.0000 C   0  0  2  0  0  0
    4.4230    5.6030    0.0000 C   0  0
    3.8710    4.9900    0.0000 C   0  0  2  0  0  0
    4.1260    4.2060    0.0000 C   0  0  2  0  0  0
    4.9330    4.0340    0.0000 C   0  0
    3.0640    5.1620    0.0000 C   0  0
    2.5120    4.5490    0.0000 C   0  0  2  0  0  0
    2.7670    3.7640    0.0000 C   0  0  2  0  0  0
    3.5740    3.5920    0.0000 C   0  0  2  0  0  0
    2.2150    3.1510    0.0000 C   0  0  1  0  0  0
    2.4700    2.3660    0.0000 C   0  0  2  0  0  0
    3.2770    2.1950    0.0000 C   0  0  2  0  0  0
    3.8290    2.8080    0.0000 C   0  0
    1.3900    3.1510    0.0000 C   0  0
    1.1350    2.3660    0.0000 C   0  0
    1.8030    1.8810    0.0000 C   0  0
    1.8030    1.0560    0.0000 C   0  0  1  0  0  0
    2.5170    0.6440    0.0000 C   0  0
    3.2320    1.0560    0.0000 C   0  0
    3.9460    0.6440    0.0000 C   0  0
    4.6600    1.0560    0.0000 C   0  0
    4.6600    1.8810    0.0000 C   0  0
    5.3750    0.6440    0.0000 C   0  0
    1.0880    0.6440    0.0000 C   0  0
    2.6420    1.5590    0.0000 C   0  0
    3.5320    1.4100    0.0000 O   0  0
    3.6160    5.7750    0.0000 C   0  0
    4.3810    3.4210    0.0000 C   0  0
    1.7050    4.7200    0.0000 O   0  0
    5.7820    6.0450    0.0000 O   0  0
    2.8090    5.9460    0.0000 O   0  0
    4.1680    6.3880    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 31  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  4 28  1  1
  5  6  1  6
  5 10  1  0
  5 29  1  1
  7  8  1  0
  9  8  1  6
  8 30  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 26  1  1
 13 14  1  0
 13 27  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 25  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 28 32  1  0
 28 33  2  0
M  END
> <Synonyms>
Trihydroxycoprostanoic acid

> <Source_Id>
HMDB02163

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihydroxycoprostanoic acid

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O

> <MMDid>
12645

> <Molecular_Formula>
C28H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.350175

$$$$

  SciTegic01210910592D

  7  7  0  0  1  0            999 V2000
   25.4510  -13.0050    0.0000 O   0  0
   24.7840  -11.6950    0.0000 O   0  0
   23.8860  -14.4570    0.0000 C   0  0
   24.3710  -13.7890    0.0000 C   0  0
   25.1960  -13.7890    0.0000 C   0  0
   24.1160  -13.0050    0.0000 C   0  0
   24.7840  -12.5200    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  2  7  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
3-Methylbutyrolactone

> <Source_Id>
HMDB02167

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylbutyrolactone

> <Canonical_Smiles>
CC1COC(=O)C1

> <MMDid>
12646

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   0  0
    1.6500    0.0000    0.0000 O   0  5
  1  2  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
Superoxide

> <Source_Id>
HMDB02168

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Superoxide

> <Canonical_Smiles>
O[O-]

> <MMDid>
12647

> <Molecular_Formula>
HO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
32.997106

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   23.3350  -13.1260    0.0000 S   0  0
   20.4770  -13.1260    0.0000 O   0  0
   21.1910  -14.3640    0.0000 O   0  0
   25.4780  -13.5390    0.0000 N   0  0
   21.9060  -13.1260    0.0000 C   0  0
   22.6200  -13.5390    0.0000 C   0  0
   21.9060  -12.3010    0.0000 C   0  0
   24.0490  -13.5390    0.0000 C   0  0
   21.1910  -13.5390    0.0000 C   0  0
   24.7640  -13.1260    0.0000 C   0  0
  1  6  1  0
  1  8  1  0
  2  9  1  0
  3  9  2  0
  4 10  1  0
  5  6  1  0
  5  7  1  0
  5  9  1  0
  8 10  1  0
M  END
> <Synonyms>
S-(2-carboxypropyl)-Cysteamine

> <Source_Id>
HMDB02169

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-(2-carboxypropyl)-Cysteamine

> <Canonical_Smiles>
CC(CSCCN)C(=O)O

> <MMDid>
12648

> <Molecular_Formula>
C6H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.0667

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   -3.0540    0.4620    0.0000 C   0  0
   -1.6020    0.6920    0.0000 N   0  0
   -2.2690    0.2080    0.0000 C   0  0  1  0  0  0
   -2.0140   -0.5770    0.0000 C   0  0
   -2.4990   -1.2440    0.0000 O   0  0
   -1.1890   -0.5770    0.0000 C   0  0
   -0.9340    0.2080    0.0000 C   0  0
   -3.6670   -0.0900    0.0000 O   0  0
   -3.2250    1.2690    0.0000 O   0  0
   -1.6020    1.5180    0.0000 C   0  0
   -2.4020    2.7500    0.0000 N   0  0
   -2.3160    1.9300    0.0000 C   0  0  1  0  0  0
   -3.0700    1.5940    0.0000 C   0  0
   -3.6220    2.2080    0.0000 C   0  0
   -3.2090    2.9220    0.0000 C   0  0
   -0.8870    1.9300    0.0000 O   0  0
   -1.7890    3.3020    0.0000 C   0  0
   -0.8330    2.2410    0.0000 N   0  0
   -1.0040    3.0480    0.0000 C   0  0
   -1.9610    4.1090    0.0000 O   0  0
  3  1  1  1
  1  8  2  0
  1  9  1  0
  2  3  1  0
  2  7  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
 12 10  1  6
 10 16  2  0
 11 12  1  0
 11 15  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 17 19  1  0
 17 20  2  0
 18 19  1  0
M  END
> <Synonyms>
Glycylprolylhydroxyproline

> <Source_Id>
HMDB02171

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycylprolylhydroxyproline

> <Canonical_Smiles>
NCC(=O)N1CCC[C@H]1C(=O)N2CCC(O)[C@H]2C(=O)O

> <MMDid>
12649

> <Molecular_Formula>
C12H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.132472

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
    8.5870   -3.4140    0.0000 O   0  0
    8.5870   -4.2390    0.0000 C   0  0
    9.3300   -4.5970    0.0000 C   0  0
    9.5140   -5.4020    0.0000 C   0  0
    8.9990   -6.0460    0.0000 C   0  0
    9.3570   -6.7900    0.0000 O   0  0
    8.1740   -6.0460    0.0000 O   0  0
    7.6600   -5.4020    0.0000 C   0  0
    7.8440   -4.5970    0.0000 C   0  0
    7.1990   -4.0830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
Solerole

> <Source_Id>
HMDB02173

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Solerole

> <Canonical_Smiles>
OC1CCC(=O)OCC1O

> <MMDid>
12650

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910592D

 91 97  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  1
   13.7370   -1.4720    0.0000 P   0  0
    9.5180    3.3600    0.0000 O   0  0
    9.2250    1.5350    0.0000 O   0  0
   10.0240   -2.1860    0.0000 O   0  0
    6.2430    3.3780    0.0000 O   0  0
    3.2370    4.1730    0.0000 O   0  0
    4.7940   -3.9300    0.0000 O   0  0
    3.5600    0.9140    0.0000 O   0  0
   12.9710   -1.7780    0.0000 O   0  0
   14.5030   -1.1660    0.0000 O   0  0
   14.0430   -2.2380    0.0000 O   0  0
   13.4300   -0.7060    0.0000 O   0  5
   15.8930   -2.7850    0.0000 O   0  0
   16.2300   -0.6770    0.0000 O   0  0
   13.6930   -2.5950    0.0000 O   0  0
    6.9320    1.9050    0.0000 N   0  0
    7.2150    0.3620    0.0000 N   0  5
    4.9540    1.7530    0.0000 N   0  0
    5.3110   -0.1980    0.0000 N   0  0
   10.3370    2.1890    0.0000 N   0  0
   10.5140    0.9180    0.0000 N   0  0
   10.9080   -1.0640    0.0000 N   0  0
    5.8400    4.7490    0.0000 N   0  0
    4.3150    5.1100    0.0000 N   0  0
    3.3650   -3.8890    0.0000 N   0  0
    2.2390    0.3700    0.0000 N   0  0
   17.2280   -2.1690    0.0000 N   0  0
   18.5130   -1.8060    0.0000 N   0  0
    7.7340    1.7110    0.0000 C   0  0
    8.1660    2.4140    0.0000 C   0  0
    7.9780    0.6760    0.0000 C   0  0
    8.5120    0.0470    0.0000 C   0  0
    7.6320    3.0420    0.0000 C   0  0
    8.0800   -0.6550    0.0000 C   0  0
    6.8690    2.7280    0.0000 C   0  0
    8.9140    2.0650    0.0000 C   0  0
    7.2780   -0.4610    0.0000 C   0  0
    8.5480    1.5790    0.0000 C   0  0
    8.8520    2.8720    0.0000 C   0  0
    7.8260    3.8440    0.0000 C   0  0
    9.3350    0.1100    0.0000 C   0  0
    8.7280   -1.1660    0.0000 C   0  0
    7.9790   -1.4740    0.0000 C   0  0
    6.0670    2.9220    0.0000 C   0  0
    6.3690   -1.0130    0.0000 C   0  0
    7.2280    4.4130    0.0000 C   0  0
    9.5900    2.5380    0.0000 C   0  0
    9.4940   -0.8590    0.0000 C   0  0
    4.3190    2.9280    0.0000 C   0  0
    5.0630    2.5710    0.0000 C   0  0
    5.5440   -0.9900    0.0000 C   0  0
    9.6910    0.8540    0.0000 C   0  0
    4.8630   -1.4560    0.0000 C   0  0
    3.7500    2.3300    0.0000 C   0  0
    4.2100   -0.9520    0.0000 C   0  0
    6.0260    3.7460    0.0000 C   0  0
    6.5800   -1.8100    0.0000 C   0  0
    4.1420    1.6050    0.0000 C   0  0
    4.4870   -0.1750    0.0000 C   0  0
    4.5880    3.7080    0.0000 C   0  0
    3.7910    3.5620    0.0000 C   0  0
    4.8400   -2.2800    0.0000 C   0  0
    2.9320    2.4400    0.0000 C   0  0
   10.1420   -1.3700    0.0000 C   0  0
    6.4370    4.1800    0.0000 C   0  0
    4.0330    0.7870    0.0000 C   0  0
    3.6340   -1.5430    0.0000 C   0  0
    3.4060   -0.7660    0.0000 C   0  0
    4.1140   -2.6720    0.0000 C   0  0
    2.4290    1.7860    0.0000 C   0  0
    4.0470    4.3300    0.0000 C   0  0
   11.5560   -1.5740    0.0000 C   0  0
    4.0910   -3.4970    0.0000 C   0  0
    2.7430    1.0230    0.0000 C   0  0
   12.3220   -1.2680    0.0000 C   0  0
   12.4400   -0.4510    0.0000 C   0  0
   15.1510   -1.6760    0.0000 C   0  0
   15.9450   -1.4510    0.0000 C   0  0
   15.1190   -2.5000    0.0000 C   0  0
   16.4040   -2.1370    0.0000 C   0  0
   14.4340   -2.9590    0.0000 C   0  0
   17.6870   -2.8550    0.0000 C   0  0
   17.7380   -1.5210    0.0000 C   0  0
   18.4810   -2.6300    0.0000 C   0  0
   17.4840   -3.6540    0.0000 C   0  0
   19.0720   -3.2060    0.0000 C   0  0
   18.0760   -4.2300    0.0000 C   0  0
   18.8700   -4.0050    0.0000 C   0  0
   17.8730   -5.0290    0.0000 C   0  0
   19.4610   -4.5800    0.0000 C   0  0
  2 10  1  0
  2 11  1  0
  2 12  2  0
  2 13  1  0
  3 48  2  0
  4 53  2  0
  5 65  2  0
  6 66  2  0
  7 72  2  0
  8 74  2  0
  9 75  2  0
 10 76  1  0
 11 78  1  0
 14 80  1  0
 14 81  1  0
 15 79  1  0
 16 82  1  0
 17 30  1  0
 17 36  2  0
 18 32  1  0
 18 38  1  0
 19 51  1  0
 19 59  2  0
 20 52  2  0
 20 60  1  0
 21 48  1  0
 22 53  1  0
 23 65  1  0
 23 73  1  0
 24 66  1  0
 25 72  1  0
 26 74  1  0
 27 75  1  0
 28 81  1  0
 28 83  1  0
 28 84  1  0
 29 84  2  0
 29 85  1  0
 30 31  1  0
 30 32  1  0
 30 39  1  0
 31 34  1  0
 31 37  1  0
 31 40  1  0
 32 33  1  0
 33 35  1  0
 33 42  1  0
 34 36  1  0
 34 41  1  0
 35 38  1  0
 35 43  1  0
 35 44  1  0
 36 45  1  0
 37 48  1  0
 38 46  2  0
 41 47  1  0
 42 53  1  0
 43 49  1  0
 45 51  2  0
 45 57  1  0
 46 52  1  0
 46 58  1  0
 47 66  1  0
 49 65  1  0
 50 51  1  0
 50 55  1  0
 50 61  1  0
 50 62  1  0
 52 54  1  0
 54 56  1  0
 54 63  1  0
 55 59  1  0
 55 64  1  0
 56 60  1  0
 56 68  1  0
 56 69  1  0
 59 67  1  0
 60 67  2  0
 61 72  1  0
 63 70  1  0
 64 71  1  0
 70 74  1  0
 71 75  1  0
 73 76  1  0
 76 77  1  0
 78 79  1  0
 78 80  1  0
 79 81  1  0
 80 82  1  0
 83 85  2  0
 83 86  1  0
 85 87  1  0
 86 88  2  0
 87 89  2  0
 88 89  1  0
 88 90  1  0
 89 91  1  0
M  CHG  3   1   3  13  -1  18  -1
M  END
> <Synonyms>
Cobalamin

> <Source_Id>
HMDB02174

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cobalamin

> <Canonical_Smiles>
[Co+3].CC(CNC(=O)CCC1(C)C(CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N)OP(=O)([O-])OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
12651

> <Molecular_Formula>
C62H88CoN13O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1328.5648832

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   20.4170  -18.2590    0.0000 Si  0  0
M  END
> <Synonyms>
Silicon

> <Source_Id>
HMDB02175

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Silicon

> <Canonical_Smiles>
[SiH4]

> <MMDid>
12652

> <Molecular_Formula>
H4Si

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
32.008227

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   21.9190   -8.4200    0.0000 O   0  0
   22.6340   -9.6580    0.0000 O   0  0
   21.2050   -9.6580    0.0000 C   0  0
   20.4900   -9.2450    0.0000 C   0  0
   21.2050  -10.4830    0.0000 C   0  0
   20.4900   -8.4200    0.0000 C   0  0
   21.9190   -9.2450    0.0000 C   0  0
  1  7  1  0
  2  7  2  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
M  END
> <Synonyms>
Ethylmethylacetic acid
2-methylbutyrate
LMFA01020072
2-Methylbutanoic Acid

> <Source_Id>
HMDB02176
CPD-7076
LMFA01020072
DB03741

> <Source>
HMDB
BioCyc
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Ethylmethylacetic acid

> <Canonical_Smiles>
CCC(C)C(=O)O

> <MMDid>
12653

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.0820   -4.1850    0.0000 O   0  0
   11.3670   -2.9470    0.0000 O   0  0
   14.9390   -3.3600    0.0000 C   0  0
   14.2250   -2.9470    0.0000 C   0  0
   15.6540   -2.9470    0.0000 C   0  0
   13.5100   -3.3600    0.0000 C   0  0
   16.3680   -3.3600    0.0000 C   0  0
   12.7960   -2.9470    0.0000 C   0  0
   17.0830   -2.9470    0.0000 C   0  0
   12.0820   -3.3600    0.0000 C   0  0
   17.0830   -2.1220    0.0000 C   0  0
   17.7970   -1.7100    0.0000 C   0  0
   17.7970   -0.8850    0.0000 C   0  0
   17.0830   -0.4720    0.0000 C   0  0
   17.0830    0.3530    0.0000 C   0  0
   16.3680    0.7650    0.0000 C   0  0
   14.9390    0.7650    0.0000 C   0  0
   15.6540    0.3530    0.0000 C   0  0
   14.2250    0.3530    0.0000 C   0  0
   13.5100   -0.8850    0.0000 C   0  0
   14.2250   -0.4720    0.0000 C   0  0
   13.5100   -1.7100    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 18  2  0
 17 18  1  0
 17 19  1  0
 19 21  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Synonyms>
8,11,14,17-Eicosatetraenoic acid
LMFA01030176

> <Source_Id>
HMDB02177
LMFA01030176

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8,11,14,17-Eicosatetraenoic acid

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\CCCCCCC(=O)O

> <MMDid>
12654

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 79 85  0  0  1  0            999 V2000
   27.8980   -6.8510    0.0000 S   0  0
   41.1410   -5.8490    0.0000 P   0  0
   38.6210   -7.0010    0.0000 P   0  0
   37.1940   -6.9260    0.0000 P   0  0
   22.5160   -5.2460    0.0000 O   0  0
   20.3960   -8.3760    0.0000 O   0  0
   17.3650   -5.3450    0.0000 O   0  0
   27.1190   -8.0490    0.0000 O   0  0
   30.7950   -6.1770    0.0000 O   0  0
   40.7830   -8.3490    0.0000 O   0  0
   41.7240   -6.4320    0.0000 O   0  0
   42.8540   -7.8280    0.0000 O   0  0
   39.3130   -7.4500    0.0000 O   0  0
   33.6490   -6.3270    0.0000 O   0  0
   34.2540   -8.4240    0.0000 O   0  0
   41.7240   -5.2660    0.0000 O   0  0
   40.5580   -5.2660    0.0000 O   0  0
   36.4590   -7.3000    0.0000 O   0  0
   37.9300   -6.5510    0.0000 O   0  0
   40.5570   -6.4320    0.0000 O   0  0
   38.1720   -7.6930    0.0000 O   0  0
   39.0710   -6.3090    0.0000 O   0  0
   36.8200   -6.1910    0.0000 O   0  0
   37.5690   -7.6610    0.0000 O   0  0
   30.0160   -7.3750    0.0000 N   0  0
   32.8700   -7.5250    0.0000 N   0  0
   41.8760   -9.3330    0.0000 N   0  0
   42.7160  -10.3700    0.0000 N   0  0
   40.6120  -10.1540    0.0000 N   0  0
   40.8350  -11.5650    0.0000 N   0  0
   42.1690  -12.0770    0.0000 N   0  0
   22.1460   -6.6260    0.0000 C   0  0  1  0  0  0
   21.5630   -7.2090    0.0000 C   0  0  2  0  0  0
   20.7660   -6.9960    0.0000 C   0  0  1  0  0  0
   20.5530   -6.1990    0.0000 C   0  0  1  0  0  0
   19.7560   -5.9850    0.0000 C   0  0  2  0  0  0
   22.8820   -7.0010    0.0000 C   0  0  2  0  0  0
   21.9330   -5.8290    0.0000 C   0  0  2  0  0  0
   21.1360   -5.6160    0.0000 C   0  0
   19.1720   -6.5690    0.0000 C   0  0  2  0  0  0
   21.9380   -7.9440    0.0000 C   0  0
   20.1830   -7.5790    0.0000 C   0  0  1  0  0  0
   22.7520   -7.8160    0.0000 C   0  0
   19.3860   -7.3660    0.0000 C   0  0
   19.5420   -5.1880    0.0000 C   0  0
   22.7880   -6.1070    0.0000 C   0  0
   23.6170   -6.6260    0.0000 C   0  0  1  0  0  0
   18.3760   -6.3550    0.0000 C   0  0
   20.3390   -5.4020    0.0000 C   0  0
   18.7450   -4.9750    0.0000 C   0  0
   18.1620   -5.5580    0.0000 C   0  0  1  0  0  0
   24.3080   -7.0760    0.0000 C   0  0
   23.6600   -5.8020    0.0000 C   0  0
   25.0440   -6.7010    0.0000 C   0  0
   25.7350   -7.1500    0.0000 C   0  0
   26.4700   -6.7760    0.0000 C   0  0
   26.5140   -5.9520    0.0000 C   0  0
   27.1620   -7.2250    0.0000 C   0  0
   28.5890   -7.3000    0.0000 C   0  0
   29.3240   -6.9260    0.0000 C   0  0
   30.7520   -7.0010    0.0000 C   0  0
   31.4430   -7.4500    0.0000 C   0  0
   32.1780   -7.0760    0.0000 C   0  0
   41.5100   -7.2290    0.0000 C   0  0  1  0  0  0
   42.0300   -7.8710    0.0000 C   0  0  2  0  0  0
   40.7400   -7.5250    0.0000 C   0  0  1  0  0  0
   41.5800   -8.5620    0.0000 C   0  0  1  0  0  0
   33.6050   -7.1500    0.0000 C   0  0
   40.0480   -7.0760    0.0000 C   0  0
   34.2970   -7.6000    0.0000 C   0  0  1  0  0  0
   35.0320   -7.2250    0.0000 C   0  0
   41.4260  -10.0240    0.0000 C   0  0
   42.6730   -9.5460    0.0000 C   0  0
   41.9460  -10.6660    0.0000 C   0  0
   35.7680   -6.8510    0.0000 C   0  0
   34.6580   -6.4900    0.0000 C   0  0
   35.4070   -7.9600    0.0000 C   0  0
   41.6500  -11.4360    0.0000 C   0  0
   40.3160  -10.9240    0.0000 C   0  0
  1 58  1  0
  1 59  1  0
  2 11  1  0
  2 16  1  0
  2 17  1  0
  2 20  2  0
  3 13  1  0
  3 19  1  0
  3 21  1  0
  3 22  2  0
  4 18  1  0
  4 19  1  0
  4 23  1  0
  4 24  2  0
 38  5  1  6
 42  6  1  6
 51  7  1  6
  8 58  2  0
  9 61  2  0
 10 66  1  0
 10 67  1  0
 64 11  1  1
 65 12  1  1
 13 69  1  0
 14 68  2  0
 70 15  1  1
 18 75  1  0
 25 60  1  0
 25 61  1  0
 26 63  1  0
 26 68  1  0
 67 27  1  6
 27 72  1  0
 27 73  1  0
 28 73  2  0
 28 74  1  0
 29 72  2  0
 29 79  1  0
 30 78  1  0
 30 79  2  0
 31 78  1  0
 32 33  1  0
 32 37  1  0
 32 38  1  6
 32 46  1  1
 34 33  1  6
 33 41  1  1
 34 35  1  0
 34 42  1  0
 35 36  1  0
 35 39  1  1
 36 40  1  0
 36 45  1  6
 36 49  1  1
 37 43  1  1
 37 47  1  0
 38 39  1  0
 40 44  1  0
 40 48  1  6
 41 43  1  0
 42 44  1  0
 45 50  1  0
 47 52  1  0
 47 53  1  6
 48 51  1  0
 50 51  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 59 60  1  0
 61 62  1  0
 62 63  1  0
 64 65  1  0
 64 66  1  0
 65 67  1  0
 66 69  1  6
 68 70  1  0
 70 71  1  0
 71 75  1  0
 71 76  1  0
 71 77  1  0
 72 74  1  0
 74 78  2  0
M  END
> <Synonyms>
3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA

> <Source_Id>
HMDB02178

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[
C@]45C

> <MMDid>
12655

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    3.1340    0.0000    0.0000 O   0  0
    2.4200    0.4120    0.0000 O   0  5
    4.5630    0.0000    0.0000 O   0  0
    3.8480    0.4120    0.0000 N   0  0
  1  2  1  0
  1  4  1  0
  3  4  2  0
M  CHG  1   2  -1
M  END
> <Synonyms>
Peroxynitrite

> <Source_Id>
HMDB02179

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Peroxynitrite

> <Canonical_Smiles>
[O-]ON=O

> <MMDid>
12656

> <Molecular_Formula>
NO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
61.98727

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   11.6480   -6.0050    0.0000 C   0  0
   10.9470   -6.4410    0.0000 C   0  0  2  0  0  0
   10.9740   -7.2650    0.0000 C   0  0
   11.7020   -7.6540    0.0000 C   0  0  2  0  0  0
   12.4030   -7.2180    0.0000 C   0  0  2  0  0  0
   12.3750   -6.3930    0.0000 C   0  0
   11.7300   -8.4780    0.0000 C   0  0
   12.4570   -8.8670    0.0000 C   0  0  2  0  0  0
   13.1580   -8.4310    0.0000 C   0  0  2  0  0  0
   13.1300   -7.6060    0.0000 C   0  0  2  0  0  0
   13.8850   -8.8200    0.0000 C   0  0  1  0  0  0
   14.5860   -8.3840    0.0000 C   0  0  2  0  0  0
   14.5580   -7.5590    0.0000 C   0  0  2  0  0  0
   13.8310   -7.1710    0.0000 C   0  0
   14.0840   -9.6200    0.0000 C   0  0
   14.9060   -9.6800    0.0000 C   0  0
   15.2170   -8.9150    0.0000 C   0  0  2  0  0  0
   16.0180   -8.7170    0.0000 C   0  0  2  0  0  0
   16.2470   -7.9240    0.0000 C   0  0
   16.5900   -9.3120    0.0000 C   0  0
   17.3910   -9.1130    0.0000 C   0  0
   17.9630   -9.7080    0.0000 C   0  0
   18.7640   -9.5100    0.0000 C   0  0
   19.5640   -9.3120    0.0000 C   0  0
   18.5650   -8.7090    0.0000 O   0  0
   18.9620  -10.3100    0.0000 C   0  0
   20.1360   -9.9060    0.0000 O   0  0
   15.3280   -8.0230    0.0000 C   0  0
   15.2590   -7.1230    0.0000 O   0  0
   12.4850   -9.6920    0.0000 O   0  0
   10.2190   -6.0520    0.0000 O   0  0
   13.1030   -6.7820    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 31  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 32  1  1
  7  8  1  0
  9  8  1  6
  8 30  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 28  1  1
 13 14  1  0
 13 29  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
M  END
> <Synonyms>
5b-Cholestane-3a,7a,12a,25,26-pentol
LMST04030016

> <Source_Id>
HMDB02180
LMST04030016

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5b-Cholestane-3a,7a,12a,25,26-pentol

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12657

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    0.0000   -1.2850    0.0000 C   0  0
    0.0000   -0.4600    0.0000 C   0  0
    0.7140   -0.0480    0.0000 C   0  0
    1.4290   -0.4600    0.0000 C   0  0
    1.4290   -1.2850    0.0000 C   0  0
    0.7140   -1.6980    0.0000 C   0  0
    0.7140    0.7770    0.0000 C   0  0
    1.4290    1.1900    0.0000 C   0  0  2  0  0  0
    2.1430    0.7770    0.0000 N   0  0
    1.4290    2.0150    0.0000 C   0  0
    0.7140    2.4270    0.0000 O   0  0
    2.1430    2.4270    0.0000 O   0  0
    0.0000    1.1900    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
L-Threo-3-Phenylserine

> <Source_Id>
HMDB02184

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Threo-3-Phenylserine

> <Canonical_Smiles>
N[C@@H](C(O)c1ccccc1)C(=O)O

> <MMDid>
12658

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   -0.6520   -1.2170    0.0000 N   0  0
    0.1210   -0.9310    0.0000 C   0  0
    0.7560   -1.4570    0.0000 N   0  0
    0.6180   -2.2700    0.0000 C   0  0
   -0.1560   -2.5570    0.0000 C   0  0
   -0.7910   -2.0300    0.0000 C   0  0
    1.1290   -2.9180    0.0000 N   0  0
    0.6720   -3.6040    0.0000 C   0  0
   -0.1220   -3.3820    0.0000 N   0  0
   -1.5650   -2.3170    0.0000 N   0  0
    2.4110   -2.1980    0.0000 C   0  0  2  0  0  0
    3.2050   -2.4200    0.0000 C   0  0  1  0  0  0
    3.2390   -3.2450    0.0000 C   0  0  2  0  0  0
    2.4650   -3.5310    0.0000 O   0  0
    1.9540   -2.8840    0.0000 C   0  0
    2.1240   -1.4240    0.0000 O   0  0
    3.8530   -1.9090    0.0000 C   0  0
    3.9260   -3.7020    0.0000 C   0  0
    4.6190   -2.2130    0.0000 P   0  0
    4.3150   -2.9800    0.0000 O   0  0
    4.9240   -1.4470    0.0000 O   0  0
    5.3860   -2.5180    0.0000 O   0  0
    4.6650   -3.3360    0.0000 O   0  0
    5.3520   -3.7940    0.0000 P   0  0
    6.0380   -4.2510    0.0000 O   0  0
    6.7780   -3.8850    0.0000 P   0  0
    7.5170   -3.5190    0.0000 O   0  0
    8.2040   -3.9770    0.0000 C   0  0
    8.9430   -3.6110    0.0000 C   0  0
    9.6820   -3.2450    0.0000 C   0  0
   10.3690   -3.7020    0.0000 C   0  0
   11.1080   -3.3360    0.0000 N   0  0
   11.7950   -3.7940    0.0000 C   0  0
   12.5340   -3.4280    0.0000 C   0  0
   13.2210   -3.8850    0.0000 C   0  0
   13.9600   -3.5190    0.0000 N   0  0
   14.6470   -3.9770    0.0000 C   0  0
   15.3860   -3.6110    0.0000 C   0  0
   16.0730   -4.0680    0.0000 S   0  0
   16.8120   -3.7020    0.0000 C   0  0
   16.8650   -2.8790    0.0000 C   0  0
   16.1790   -2.4210    0.0000 C   0  0
   16.2320   -1.5980    0.0000 C   0  0
   16.9710   -1.2320    0.0000 C   0  0
   17.6580   -1.6900    0.0000 C   0  0
   18.3970   -1.3240    0.0000 C   0  0
   19.0840   -1.7810    0.0000 C   0  0
    4.8940   -4.4800    0.0000 O   0  0
    5.8090   -3.1070    0.0000 O   0  0
    6.4120   -3.1460    0.0000 O   0  0
    7.1440   -4.6240    0.0000 O   0  0
    8.5770   -2.8710    0.0000 C   0  0
    9.3090   -4.3500    0.0000 C   0  0
    9.7350   -2.4210    0.0000 O   0  0
   10.3160   -4.5250    0.0000 O   0  0
   13.1680   -4.7080    0.0000 O   0  0
   17.4990   -4.1600    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  6 10  1  0
  7  8  1  1
  7 15  1  0
  8  9  2  0
 11 12  1  0
 11 15  1  0
 11 16  1  6
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 19  1  0
 18 23  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 24 25  1  0
 24 48  2  0
 24 49  1  0
 25 26  1  0
 26 27  1  0
 26 50  2  0
 26 51  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 52  1  0
 29 53  1  0
 30 31  1  0
 30 54  1  0
 31 32  1  0
 31 55  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 56  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 57  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
3-trans,5-cis-Octadienoyl-CoA

> <Source_Id>
HMDB02185

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-trans,5-cis-Octadienoyl-CoA

> <Canonical_Smiles>
CCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC([C@H](O)[C@@H]1CP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12659

> <Molecular_Formula>
C30H48N7O16P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.209115

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   11.8160  -10.1840    0.0000 O   0  0
   10.3880  -10.1840    0.0000 O   0  0
   16.1030   -5.2340    0.0000 C   0  0
   15.3890   -4.8210    0.0000 C   0  0
   16.8180   -4.8210    0.0000 C   0  0
   14.6740   -5.2340    0.0000 C   0  0
   17.5320   -5.2340    0.0000 C   0  0
   13.9600   -4.8210    0.0000 C   0  0
   12.5310   -7.2960    0.0000 C   0  0
   18.2470   -4.8210    0.0000 C   0  0
   11.8160   -7.7080    0.0000 C   0  0
   12.5310   -6.4710    0.0000 C   0  0
   11.8160   -8.5340    0.0000 C   0  0
   13.2460   -5.2340    0.0000 C   0  0
   13.2460   -6.0580    0.0000 C   0  0
   18.9610   -5.2340    0.0000 C   0  0
   11.1020   -8.9460    0.0000 C   0  0
   11.1020   -9.7710    0.0000 C   0  0
  1 18  1  0
  2 18  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 10  1  0
  8 14  1  0
  9 11  1  0
  9 12  1  0
 10 16  1  0
 11 13  1  0
 12 15  1  0
 13 17  1  0
 14 15  2  0
 17 18  1  0
M  END
> <Synonyms>
Hypogeic acid

> <Source_Id>
HMDB02186

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hypogeic acid

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCC(=O)O

> <MMDid>
12660

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   25.0340   -3.9090    0.0000 O   0  0
   27.1770   -2.6720    0.0000 O   0  5
   27.8920   -3.9090    0.0000 O   0  0
   25.7480   -3.4970    0.0000 C   0  0
   26.4630   -3.9090    0.0000 C   0  0
   25.7480   -2.6720    0.0000 C   0  0
   27.1770   -3.4970    0.0000 C   0  0
  1  4  1  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
2-Methyl-3-hydroxybutanoic acid

> <Source_Id>
HMDB02187

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methyl-3-hydroxybutanoic acid

> <Canonical_Smiles>
CC(O)CC(=O)[O-]

> <MMDid>
12661

> <Molecular_Formula>
C4H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.038971

$$$$

  SciTegic01210910592D

 54 56  0  0  1  0            999 V2000
   -2.9510   -0.4130    0.0000 N   0  0
   -2.1790   -0.1220    0.0000 C   0  0
   -1.5400   -0.6440    0.0000 N   0  0
   -1.6740   -1.4580    0.0000 C   0  0
   -2.4460   -1.7500    0.0000 C   0  0
   -3.0840   -1.2270    0.0000 C   0  0
   -1.1580   -2.1020    0.0000 N   0  0
   -1.6110   -2.7920    0.0000 C   0  0
   -2.4070   -2.5740    0.0000 N   0  0
   -3.8560   -1.5190    0.0000 N   0  0
   -0.3340   -2.0640    0.0000 C   0  0
    0.1190   -1.3740    0.0000 C   0  0  1  0  0  0
    0.9150   -1.5920    0.0000 C   0  0  1  0  0  0
    0.9540   -2.4160    0.0000 C   0  0
    0.1820   -2.7070    0.0000 O   0  0
   -0.1730   -0.6020    0.0000 O   0  0
    1.5590   -1.0760    0.0000 O   0  0
    2.3270   -1.3760    0.0000 P   0  0
    2.0270   -2.1440    0.0000 O   0  0
    2.6270   -0.6070    0.0000 O   0  0
    3.0960   -1.6750    0.0000 O   0  0
    1.6430   -2.8690    0.0000 C   0  0
    2.3800   -2.4980    0.0000 O   0  0
    3.0700   -2.9510    0.0000 P   0  0
    3.7590   -3.4040    0.0000 O   0  0
    4.4960   -3.0340    0.0000 P   0  0
    5.2330   -2.6630    0.0000 O   0  0
    5.9230   -3.1160    0.0000 C   0  0
    6.6600   -2.7450    0.0000 C   0  0
    7.3970   -2.3750    0.0000 C   0  0  1  0  0  0
    8.0860   -2.8280    0.0000 C   0  0
    8.8230   -2.4570    0.0000 N   0  0
    4.1260   -2.2960    0.0000 O   0  0
    4.8670   -3.7710    0.0000 O   0  0
    2.6170   -3.6410    0.0000 O   0  0
    3.5220   -2.2620    0.0000 O   0  0
    6.2890   -2.0080    0.0000 C   0  0
    7.0300   -3.4820    0.0000 C   0  0
    7.4440   -1.5510    0.0000 O   0  0
    8.0390   -3.6510    0.0000 O   0  0
   10.9390   -2.9920    0.0000 C   0  0
   11.6760   -2.6220    0.0000 N   0  0
   10.8920   -3.8160    0.0000 O   0  0
   12.3660   -3.0750    0.0000 C   0  0
   13.1030   -2.7040    0.0000 C   0  0
   13.7930   -3.1570    0.0000 S   0  0
   14.5300   -2.7860    0.0000 C   0  0
   15.2190   -3.2390    0.0000 C   0  0
   14.5770   -1.9630    0.0000 O   0  0
   15.9560   -2.8690    0.0000 C   0  0
   15.1720   -4.0630    0.0000 C   0  0
    9.5130   -2.9100    0.0000 C   0  0
   10.2500   -2.5390    0.0000 C   0  0
   16.6460   -3.3220    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 12 16  1  6
 13 14  1  0
 13 17  1  6
 14 15  1  0
 14 22  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 35  2  0
 24 36  1  0
 25 26  1  0
 26 27  1  0
 26 33  2  0
 26 34  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 37  1  0
 29 38  1  0
 30 31  1  0
 30 39  1  6
 31 32  1  0
 31 40  2  0
 32 52  1  0
 41 42  1  0
 41 43  2  0
 41 53  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 48 50  1  0
 48 51  1  0
 50 54  1  0
 52 53  1  0
M  END
> <Synonyms>
A-Methylbutyryl-CoA

> <Source_Id>
HMDB02191

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A-Methylbutyryl-CoA

> <Canonical_Smiles>
CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12662

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   -4.2870   -5.3670    0.0000 C   0  0
   -5.0010   -5.7800    0.0000 C   0  0
   -5.0010   -6.6050    0.0000 C   0  0
   -4.2870   -7.0170    0.0000 C   0  0
   -3.5720   -6.6050    0.0000 C   0  0
   -3.5720   -5.7800    0.0000 C   0  0
   -4.6740   -4.6390    0.0000 C   0  0
   -3.9000   -4.6390    0.0000 C   0  0
   -2.8580   -7.0170    0.0000 C   0  0
   -5.7160   -7.0170    0.0000 O   0  0
   -2.8580   -5.3670    0.0000 C   0  0
   -2.8580   -4.5420    0.0000 C   0  0
   -2.1430   -4.1300    0.0000 C   0  0
   -2.1430   -3.3050    0.0000 C   0  0
   -1.4290   -4.5420    0.0000 C   0  0
   -1.4290   -2.8920    0.0000 C   0  0
   -1.4290   -2.0670    0.0000 C   0  0
   -0.7140   -1.6550    0.0000 C   0  0
   -0.7140   -0.8300    0.0000 C   0  0
    0.0000   -2.0670    0.0000 C   0  0
    0.0000   -0.4170    0.0000 C   0  0
    0.0000    0.4080    0.0000 C   0  0
    0.7140    0.8200    0.0000 C   0  0
    0.7140    1.6450    0.0000 C   0  0
    1.4290    2.0580    0.0000 C   0  0
    0.0000    2.0580    0.0000 C   0  0
    1.4290    2.8830    0.0000 C   0  0
    2.1430    3.2950    0.0000 C   0  0
    2.1430    4.1200    0.0000 C   0  0
    2.8580    4.5330    0.0000 C   0  0
    2.8580    5.3580    0.0000 C   0  0
    3.5720    5.7700    0.0000 C   0  0
    1.4290    4.5330    0.0000 C   0  0
    4.2870    5.3580    0.0000 C   0  0
    3.5720    6.5950    0.0000 C   0  0
    4.2870    7.0080    0.0000 C   0  0
    3.7560    4.7260    0.0000 C   0  0
    5.0010    6.5950    0.0000 C   0  0
    5.0010    5.7700    0.0000 C   0  0
    4.8170    4.7260    0.0000 C   0  0
    5.7160    7.0080    0.0000 O   0  0
    2.8580    7.0080    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  1  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  2  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  2  0
M  END
> <Synonyms>
E,e-Carotene-3,3'-dione

> <Source_Id>
HMDB02193

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
E,e-Carotene-3,3'-dione

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(=CC(=O)CC1(C)C)C)\C=C\C=C(/C)\C=C\C2C(=CC(=O)CC2(C)C)C

> <MMDid>
12663

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    7.3280   -0.7740    0.0000 C   0  0
    8.0420   -2.0110    0.0000 N   0  0
    7.3280   -1.5990    0.0000 C   0  0  1  0  0  0
    6.6130   -2.0110    0.0000 C   0  0
    5.8990   -1.5990    0.0000 S   0  0
    6.6130   -0.3610    0.0000 O   0  0
    8.0420   -0.3610    0.0000 O   0  0
    5.1840   -2.0110    0.0000 C   0  0
    4.4700   -1.5990    0.0000 C   0  0
    3.7550   -2.0110    0.0000 C   0  0
    3.0410   -1.5990    0.0000 C   0  0
    2.3260   -2.0110    0.0000 O   0  0
    3.0410   -0.7740    0.0000 O   0  0
    3.7550   -2.8360    0.0000 O   0  0
    8.7570   -1.5990    0.0000 C   0  0
    8.7570   -0.7740    0.0000 O   0  0
    9.4710   -2.0110    0.0000 C   0  0
  1  3  1  0
  1  6  2  0
  1  7  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  1
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  2  0
 11 12  2  0
 11 13  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Synonyms>
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine

> <Source_Id>
HMDB02194

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine

> <Canonical_Smiles>
CC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O

> <MMDid>
12664

> <Molecular_Formula>
C9H13NO6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.04636

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   -0.8830    5.4490    0.0000 C   0  0
   -1.6900    5.6200    0.0000 C   0  0  2  0  0  0
   -2.2420    5.0070    0.0000 C   0  0
   -1.9870    4.2230    0.0000 C   0  0  2  0  0  0
   -1.1800    4.0510    0.0000 C   0  0  2  0  0  0
   -0.6280    4.6640    0.0000 C   0  0
   -2.5390    3.6100    0.0000 C   0  0
   -2.2840    2.8250    0.0000 C   0  0
   -1.4770    2.6530    0.0000 C   0  0  2  0  0  0
   -0.9250    3.2660    0.0000 C   0  0  2  0  0  0
   -1.2220    1.8690    0.0000 C   0  0  1  0  0  0
   -0.4150    1.6970    0.0000 C   0  0  2  0  0  0
    0.1370    2.3100    0.0000 C   0  0
   -0.1180    3.0950    0.0000 C   0  0
   -1.6340    1.1540    0.0000 C   0  0
   -1.0820    0.5410    0.0000 C   0  0
   -0.3290    0.8770    0.0000 C   0  0
    0.3860    0.4640    0.0000 C   0  0  1  0  0  0
    1.1000    0.8770    0.0000 C   0  0
    1.8150    0.4640    0.0000 C   0  0
    2.5290    0.8770    0.0000 C   0  0  2  0  0  0
    3.2440    0.4640    0.0000 C   0  0  2  0  0  0
    3.9580    0.8770    0.0000 C   0  0
    3.9580    1.7020    0.0000 O   0  0
    4.6730    0.4640    0.0000 O   0  0
    3.2440   -0.3610    0.0000 O   0  0
    0.3700    1.4420    0.0000 C   0  0
   -0.3730    3.8800    0.0000 C   0  0
   -1.9440    6.4050    0.0000 O   0  0
    0.3860   -0.3610    0.0000 C   0  0
    2.5290    1.7020    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 29  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 28  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 27  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 30  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 31  1  1
 22 23  1  0
 22 26  1  6
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
Varanic acid

> <Source_Id>
HMDB02195

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Varanic acid

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)[C@@H](O)C(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12665

> <Molecular_Formula>
C26H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.318875

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   -3.3380   -5.1350    0.0000 C   0  0
   -2.5310   -4.9630    0.0000 C   0  0
   -2.2760   -4.1790    0.0000 C   0  0
   -3.8900   -4.5220    0.0000 C   0  0
   -3.6350   -3.7370    0.0000 C   0  0
   -4.1870   -3.1240    0.0000 C   0  0
   -3.9320   -2.3390    0.0000 C   0  0  2  0  0  0
   -3.1250   -2.1680    0.0000 C   0  0  1  0  0  0
   -2.8700   -1.3830    0.0000 C   0  0  2  0  0  0
   -3.2830   -0.6690    0.0000 C   0  0
   -2.7310   -0.0560    0.0000 C   0  0
   -1.9770   -0.3910    0.0000 C   0  0  2  0  0  0
   -1.2630    0.0210    0.0000 C   0  0  1  0  0  0
   -0.5480   -0.3910    0.0000 C   0  0
    0.1660    0.0210    0.0000 C   0  0
    0.8810   -0.3910    0.0000 C   0  0
    1.5950    0.0210    0.0000 C   0  0
    1.5950    0.8460    0.0000 C   0  0
    2.3100   -0.3910    0.0000 C   0  0
   -1.2630    0.8460    0.0000 C   0  0
   -2.0630   -1.2120    0.0000 C   0  0  2  0  0  0
   -1.2790   -0.9570    0.0000 C   0  0
   -1.5110   -1.8250    0.0000 C   0  0  2  0  0  0
   -1.7660   -2.6090    0.0000 C   0  0
   -2.5730   -2.7810    0.0000 C   0  0  2  0  0  0
   -2.8280   -3.5660    0.0000 C   0  0  1  0  0  0
   -2.0210   -3.3940    0.0000 C   0  0
   -3.5930   -5.9200    0.0000 O   0  0
   -0.7040   -1.6530    0.0000 O   0  0
   -4.4840   -1.7260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  2  0
  2  3  2  0
 26  3  1  1
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  8  7  1  1
  7 30  1  1
  8  9  1  0
  8 25  1  0
  9 10  1  6
  9 21  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 21  1  0
 13 14  1  0
 13 20  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 29  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  6
M  END
> <Synonyms>
7a,12a-Dihydroxy-cholestene-3-one

> <Source_Id>
HMDB02197

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a,12a-Dihydroxy-cholestene-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12666

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   17.3170   -8.0140    0.0000 C   0  0
   16.6020   -8.4260    0.0000 C   0  0
   16.6020   -9.2510    0.0000 C   0  0
   17.3170   -9.6640    0.0000 C   0  0
   18.0310   -9.2510    0.0000 C   0  0
   18.0310   -8.4260    0.0000 C   0  0  1  0  0  0
   16.9290   -7.2850    0.0000 C   0  0
   17.7040   -7.2850    0.0000 C   0  0
   18.7460   -9.6640    0.0000 C   0  0
   15.8880   -9.6640    0.0000 O   0  0
   18.7460   -8.0140    0.0000 C   0  0
   18.7460   -7.1890    0.0000 C   0  0
   19.4600   -6.7760    0.0000 C   0  0
   19.4600   -5.9510    0.0000 C   0  0
   20.1740   -7.1890    0.0000 C   0  0
   20.1740   -5.5390    0.0000 C   0  0
   20.1740   -4.7140    0.0000 C   0  0
   20.8890   -4.3010    0.0000 C   0  0
   20.8890   -3.4760    0.0000 C   0  0
   21.6040   -4.7140    0.0000 C   0  0
   21.6040   -3.0640    0.0000 C   0  0
   21.6040   -2.2390    0.0000 C   0  0
   22.3180   -1.8260    0.0000 C   0  0
   22.3180   -1.0010    0.0000 C   0  0
   23.0320   -0.5890    0.0000 C   0  0
   21.6040   -0.5890    0.0000 C   0  0
   23.0320    0.2360    0.0000 C   0  0
   23.7470    0.6490    0.0000 C   0  0
   24.4610    0.2360    0.0000 C   0  0
   24.4610   -0.5890    0.0000 C   0  0
   25.1760   -1.0010    0.0000 C   0  0
   25.1760   -1.8260    0.0000 C   0  0
   25.1760    0.6490    0.0000 C   0  0
   24.4610   -2.2390    0.0000 C   0  0
   25.8900   -2.2390    0.0000 C   0  0
   25.8900   -3.0640    0.0000 C   0  0
   24.1790   -1.4630    0.0000 C   0  0
   25.1760   -3.4760    0.0000 C   0  0  2  0  0  0
   24.4610   -3.0640    0.0000 C   0  0
   23.6490   -2.3820    0.0000 C   0  0
   25.1760   -4.3010    0.0000 O   0  0
   26.6050   -1.8260    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'R,6'R,9-cis)-Carotene-3,3'-diol

> <Source_Id>
HMDB02198

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3R,3'R,6'R,9-cis)-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H]1C(=CC(O)CC1(C)C)C)\C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
12667

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
   28.2440   -6.3880    0.0000 S   0  0
   26.8150   -7.2140    0.0000 O   0  0
   31.1020   -6.3880    0.0000 O   0  0
   23.9570   -7.2140    0.0000 O   0  0
   30.3870   -5.1510    0.0000 O   0  0
   23.2430   -5.9760    0.0000 O   0  0
   29.6730   -7.2140    0.0000 N   0  0
   26.8150   -6.3880    0.0000 C   0  0  2  0  0  0
   29.6730   -6.3880    0.0000 C   0  0
   27.5290   -5.9760    0.0000 C   0  0  1  0  0  0
   28.9580   -5.9760    0.0000 C   0  0
   26.1000   -5.9760    0.0000 C   0  0
   23.9570   -4.7380    0.0000 C   0  0
   25.3860   -6.3880    0.0000 C   0  0
   23.9570   -3.9140    0.0000 C   0  0
   24.6720   -5.1510    0.0000 C   0  0
   24.6720   -5.9760    0.0000 C   0  0
   23.2430   -3.5010    0.0000 C   0  0
   24.6720   -2.6760    0.0000 C   0  0
   25.3860   -4.7380    0.0000 C   0  0
   30.3870   -5.9760    0.0000 C   0  0
   23.9570   -6.3880    0.0000 C   0  0
   23.2430   -2.6760    0.0000 C   0  0
   23.9570   -2.2640    0.0000 C   0  0
   27.5290   -5.1510    0.0000 C   0  0
   25.3860   -2.2640    0.0000 C   0  0
   26.8150   -4.7380    0.0000 C   0  0
   26.1000   -2.6760    0.0000 C   0  0
   26.8150   -3.9140    0.0000 C   0  0
   26.1000   -3.5010    0.0000 C   0  0
 10  1  1  1
  1 11  1  0
  8  2  1  1
  3 21  1  0
  4 22  1  0
  5 21  2  0
  6 22  2  0
  7  9  1  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
  9 21  1  0
 10 25  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 20  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 19 26  1  0
 23 24  2  0
 25 27  2  0
 26 28  2  0
 27 29  1  0
 28 30  1  0
 29 30  2  0
M  END
> <Synonyms>
Leukotriene E4

> <Source_Id>
HMDB02200

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Leukotriene E4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(N)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
12668

> <Molecular_Formula>
C23H37NO5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.239245

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.8480   -1.6900    0.0000 C   0  0
    1.5630   -1.2780    0.0000 C   0  0
    2.2770   -1.6900    0.0000 C   0  0
    2.9920   -1.2780    0.0000 C   0  0
    0.1340   -1.2780    0.0000 O   0  0
    0.8480   -2.5160    0.0000 O   0  0
    3.7060   -1.6900    0.0000 N   0  0
    4.4210   -1.2780    0.0000 C   0  0
    5.1350   -1.6900    0.0000 C   0  0
    5.8500   -1.2780    0.0000 C   0  0
    5.8500   -0.4530    0.0000 O   0  0
    6.5640   -1.6900    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
N-Carboxyethyl-g-aminobutyric acid

> <Source_Id>
HMDB02201

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Carboxyethyl-g-aminobutyric acid

> <Canonical_Smiles>
OC(=O)CCCNCCC(=O)O

> <MMDid>
12669

> <Molecular_Formula>
C7H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.084459

$$$$

  SciTegic01210910592D

111122  0  0  1  0            999 V2000
   15.6780  -10.2730    0.0000 C   0  0
   15.6430   -9.3710    0.0000 C   0  0
   14.8030   -9.3200    0.0000 C   0  0
   14.4360   -9.7840    0.0000 N   0  0
   14.8800  -10.4800    0.0000 C   0  0
   13.4890  -12.4250    0.0000 C   0  0
   14.2870  -12.2180    0.0000 C   0  0
   14.3380  -11.3950    0.0000 C   0  0
   13.5700  -11.0930    0.0000 N   0  0
   13.0450  -11.7290    0.0000 C   0  0
   10.4940   -9.9560    0.0000 C   0  0
   10.6160  -10.7720    0.0000 C   0  0
   11.4290  -10.9080    0.0000 C   0  0
   11.8100  -10.1770    0.0000 N   0  0
   11.2320   -9.5880    0.0000 C   0  0
   12.0080  -11.4970    0.0000 C   0  0
   13.2620   -7.2360    0.0000 C   0  0
   12.4380   -7.2720    0.0000 C   0  0
   12.2170   -8.0670    0.0000 C   0  0
   12.9050   -8.5220    0.0000 N   0  0
   13.5510   -8.0090    0.0000 C   0  0
   14.5180   -8.4520    0.0000 C   0  0
   11.5720   -8.5800    0.0000 C   0  0
   15.7830   -9.6430    0.0000 Co  0  1
    9.7690   -9.5220    0.0000 C   0  0
    9.7820   -8.6970    0.0000 C   0  0
    9.0740   -8.2740    0.0000 C   0  0
    8.3530   -8.6750    0.0000 N   0  0
    9.0870   -7.4490    0.0000 O   0  0
   10.4110  -11.6000    0.0000 C   0  0
    9.8470  -11.1760    0.0000 C   0  0
    9.2960  -11.8270    0.0000 C   0  0
    9.6270  -12.6490    0.0000 O   0  0
    8.4270  -11.7130    0.0000 N   0  0
   11.6470  -12.2740    0.0000 C   0  0
   13.1400  -13.2240    0.0000 C   0  0
   12.3200  -13.3430    0.0000 C   0  0
   11.9780  -14.1330    0.0000 C   0  0
   12.4700  -14.7950    0.0000 N   0  0
   11.1580  -14.2280    0.0000 O   0  0
   14.6500   -7.5860    0.0000 C   0  0
   12.1140   -6.4960    0.0000 C   0  0
   11.6590   -6.8670    0.0000 C   0  0
   15.1960  -11.5340    0.0000 C   0  0
   15.1930   -8.6880    0.0000 C   0  0
   15.1860  -12.3090    0.0000 C   0  0
   14.6140  -13.0920    0.0000 C   0  0
   15.4630  -13.4650    0.0000 C   0  0
   16.2870  -13.0930    0.0000 O   0  0
   15.4020  -14.3540    0.0000 N   0  0
   16.3030  -10.8420    0.0000 C   0  0
   17.1200  -11.0150    0.0000 C   0  0
   17.7590  -11.5170    0.0000 O   0  0
   17.3090  -10.1760    0.0000 N   0  0
   13.7680   -6.5260    0.0000 C   0  0
   13.4270   -5.7120    0.0000 C   0  0
   12.5540   -5.5800    0.0000 C   0  0
   12.0390   -6.2260    0.0000 N   0  0
   12.2520   -4.8120    0.0000 O   0  0
   15.8520   -8.6840    0.0000 S   0  0
   15.7650   -7.8300    0.0000 C   0  0
   16.4640   -7.3000    0.0000 C   0  0
   17.2250   -7.7730    0.0000 C   0  0
   17.7620   -7.1470    0.0000 O   0  0
   17.5060   -8.5700    0.0000 N   0  0
   18.2400   -9.1180    0.0000 C   0  0
   18.2480  -10.0740    0.0000 C   0  0
   16.5420   -6.4320    0.0000 N   0  0
   15.7520   -6.0740    0.0000 C   0  0
   15.0210   -6.4560    0.0000 O   0  0
   15.7860   -5.2500    0.0000 C   0  0
   15.0720   -4.8420    0.0000 C   0  0
   15.0570   -4.0130    0.0000 C   0  0
   15.7740   -3.6030    0.0000 N   0  0
   14.3430   -3.5960    0.0000 C   0  0
   16.4240   -9.0070    0.0000 C   0  0
   17.1560   -9.3880    0.0000 C   0  0
   17.8520   -8.9440    0.0000 C   0  0
   18.5840   -9.3250    0.0000 N   0  0
   19.2800   -8.8820    0.0000 C   0  0
   20.0110   -9.2630    0.0000 C   0  0
   18.0640   -8.0450    0.0000 O   0  0
   19.8800  -10.1270    0.0000 C   0  0
   20.7070   -8.8200    0.0000 O   0  0
   21.4390   -9.2010    0.0000 P   0  0
   20.9810   -9.9390    0.0000 O   0  0
   21.9250   -9.8940    0.0000 O   0  5
   22.1350   -8.7570    0.0000 O   0  0
   22.8660   -9.1380    0.0000 C   0  0
   23.6050   -8.7700    0.0000 C   0  0
   22.9880   -9.9540    0.0000 C   0  0
   23.8020  -10.0900    0.0000 O   0  0
   24.1830   -9.3580    0.0000 C   0  0
   22.6380  -10.7510    0.0000 C   0  0
   23.0960  -11.4840    0.0000 O   0  0
   23.7770   -7.9150    0.0000 O   0  0
   24.9990   -9.2370    0.0000 N   0  0
   25.3800   -8.5050    0.0000 C   0  0
   26.1940   -8.6410    0.0000 N   0  0
   26.3160   -9.4570    0.0000 C   0  0
   25.5770   -9.8250    0.0000 C   0  0
   27.0040   -9.9120    0.0000 C   0  0
   26.9530  -10.7360    0.0000 C   0  0
   25.5270  -10.6480    0.0000 C   0  0
   26.2150  -11.1040    0.0000 C   0  0
   27.6640  -11.2360    0.0000 C   0  0
   26.1500  -11.9730    0.0000 C   0  0
   18.9660  -10.4810    0.0000 O   0  0
   17.5370  -10.4920    0.0000 O   0  0
   13.6270   -4.0060    0.0000 O   0  0
   14.3460   -2.7710    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1 51  1  0
  2  3  1  0
  2 45  1  0
  2 76  1  0
  3  4  1  0
  3 22  2  0
  4  5  1  0
  4 24  1  0
  5  8  1  0
  6  7  1  0
  6 10  1  0
  6 36  1  0
  7  8  1  0
  7 46  1  0
  7 47  1  0
  8  9  1  0
  8 44  1  0
  9 10  2  0
  9 24  1  0
 10 16  1  0
 11 12  1  0
 11 15  1  0
 11 25  1  0
 12 13  1  0
 12 30  1  0
 12 31  1  0
 13 14  1  0
 13 16  2  0
 14 15  2  0
 14 24  1  0
 15 23  1  0
 16 35  1  0
 17 18  1  0
 17 21  1  0
 17 55  1  0
 18 19  1  0
 18 42  1  0
 18 43  1  0
 19 20  1  0
 19 23  2  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 41  1  0
 24 60  1  0
 24 99  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 68  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67108  2  0
 67109  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75110  2  0
 75111  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 82  2  0
 79 80  1  0
 80 81  1  0
 81 83  1  0
 81 84  1  0
 84 85  1  0
 85 86  2  0
 85 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  1  0
 90 93  1  0
 90 96  1  0
 91 92  1  0
 91 94  1  0
 92 93  1  0
 93 97  1  0
 94 95  1  0
 97 98  1  0
 97101  1  0
 98 99  2  0
 99100  1  0
100101  2  0
100102  1  0
101104  1  0
102103  2  0
103105  1  0
103106  1  0
104105  2  0
105107  1  0
M  CHG  2  24   3  87  -1
M  END
> <Synonyms>
Glutathionylcobalamin

> <Source_Id>
HMDB02202

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glutathionylcobalamin

> <Canonical_Smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N(C3(C)C(C)(CC(=O)N)C9CCC(=O)N)[Co+3]468(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)N%10=CN(C%11OC(CO)C(OP(=O)([O-])O1)C%11O)c%12cc(C)c(C)cc%10%
12)C(C)(CC(=O)N)C7CCC(=O)N)C(C)(C)C5CCC(=O)N

> <MMDid>
12670

> <Molecular_Formula>
C72H104CoN16O20PS

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
16

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1634.6414152

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    2.0470   -1.2920    0.0000 C   0  0
    2.7610   -1.7040    0.0000 C   0  0
    3.4760   -1.2920    0.0000 C   0  0
    4.1900   -1.7040    0.0000 C   0  0
    4.9040   -1.2920    0.0000 C   0  0
    5.6190   -1.7040    0.0000 C   0  0
    6.3340   -1.2920    0.0000 C   0  0
    7.0480   -1.7040    0.0000 C   0  0
    7.7620   -1.2920    0.0000 C   0  0
    8.4770   -1.7040    0.0000 C   0  0
    1.3320   -1.7040    0.0000 O   0  0
    2.0470   -0.4660    0.0000 O   0  0
    3.4760   -0.4660    0.0000 O   0  0
  1  2  1  0
  1 11  2  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
3-Hydroxycapric acid
LMFA01050153

> <Source_Id>
HMDB02203
LMFA01050153

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxycapric acid

> <Canonical_Smiles>
CCCCCCCC(O)CC(=O)O

> <MMDid>
12671

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   28.8420   -4.2060    0.0000 O   0  0
   30.2710   -4.2060    0.0000 O   0  0
   30.9850   -5.4430    0.0000 O   0  0
   28.8420   -5.0310    0.0000 C   0  0
   27.4130   -5.0310    0.0000 C   0  0
   28.1280   -5.4430    0.0000 C   0  0
   29.5560   -5.4430    0.0000 C   0  0
   26.6990   -5.4430    0.0000 C   0  0
   27.4130   -4.2060    0.0000 C   0  0
   30.2710   -5.0310    0.0000 C   0  0
  1  4  1  0
  2 10  1  0
  3 10  2  0
  4  6  1  0
  4  7  1  0
  5  6  1  0
  5  8  1  0
  5  9  1  0
  7 10  1  0
M  END
> <Synonyms>
3-Hydroxyisoheptanoic acid

> <Source_Id>
HMDB02207

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxyisoheptanoic acid

> <Canonical_Smiles>
CC(C)CC(O)CC(=O)O

> <MMDid>
12672

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   23.2520   -1.6900    0.0000 C   0  0
   22.4450   -1.5180    0.0000 C   0  0  2  0  0  0
   21.8930   -2.1310    0.0000 C   0  0
   22.1480   -2.9160    0.0000 C   0  0  2  0  0  0
   22.9550   -3.0880    0.0000 C   0  0  2  0  0  0
   23.5070   -2.4740    0.0000 C   0  0
   21.5960   -3.5290    0.0000 C   0  0
   21.8510   -4.3140    0.0000 C   0  0  2  0  0  0
   22.6580   -4.4850    0.0000 C   0  0  2  0  0  0
   23.2100   -3.8720    0.0000 C   0  0  2  0  0  0
   22.9130   -5.2700    0.0000 C   0  0  1  0  0  0
   23.7200   -5.4410    0.0000 C   0  0  2  0  0  0
   24.2720   -4.8280    0.0000 C   0  0  2  0  0  0
   24.0170   -4.0440    0.0000 C   0  0
   22.5000   -5.9840    0.0000 C   0  0
   23.0530   -6.5970    0.0000 C   0  0
   23.8060   -6.2620    0.0000 C   0  0  2  0  0  0
   22.1900   -0.7340    0.0000 O   0  0
   24.5050   -5.6960    0.0000 C   0  0
   24.5210   -6.6740    0.0000 C   0  0  1  0  0  0
   23.7620   -3.2590    0.0000 C   0  0
   25.2350   -6.2620    0.0000 C   0  0
   25.9500   -6.6740    0.0000 C   0  0
   26.6640   -6.2620    0.0000 C   0  0  1  0  0  0
   27.3790   -6.6740    0.0000 C   0  0
   24.5210   -7.4990    0.0000 C   0  0
   21.2990   -4.9270    0.0000 O   0  0
   26.6640   -5.4370    0.0000 O   0  0
   25.0790   -5.0000    0.0000 O   0  0
   26.9660   -7.3890    0.0000 C   0  0
   27.7910   -5.9600    0.0000 O   0  0
   28.0930   -7.0870    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 27  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 29  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 20 26  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 28  1  6
 25 30  1  0
 25 31  1  0
 25 32  1  0
M  END
> <Synonyms>
Cholestane-3,7,12,24,25-pentol

> <Source_Id>
HMDB02208

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholestane-3,7,12,24,25-pentol

> <Canonical_Smiles>
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12673

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   27.0760   -1.8270    0.0000 O   0  0
   27.7900   -3.0650    0.0000 O   0  0
   25.6470   -2.6520    0.0000 N   0  0
   26.3610   -3.0650    0.0000 C   0  0
   27.0760   -2.6520    0.0000 C   0  0
   26.3610   -3.8900    0.0000 C   0  0
   27.0760   -4.3020    0.0000 C   0  0
   25.6470   -4.3020    0.0000 C   0  0
   27.0760   -5.1270    0.0000 C   0  0
   25.6470   -5.1270    0.0000 C   0  0
   26.3610   -5.5400    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Synonyms>
2-Phenylglycine
D-phenylglycine

> <Source_Id>
HMDB02210
D-PHENYLGLYCINE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Phenylglycine

> <Canonical_Smiles>
NC(C(=O)O)c1ccccc1

> <MMDid>
12674

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    9.6060   -6.3190    0.0000 C   0  0
    8.8910   -6.7310    0.0000 C   0  0
    8.8910   -7.5560    0.0000 O   0  0
    9.6060   -7.9690    0.0000 C   0  0
   10.3200   -7.5560    0.0000 C   0  0
   10.3200   -6.7310    0.0000 C   0  0
    9.6060   -8.7940    0.0000 O   0  0
   10.3200   -9.2060    0.0000 C   0  0
   11.0340   -8.7940    0.0000 C   0  0
   11.7490   -9.2060    0.0000 C   0  0
   11.7490  -10.0310    0.0000 C   0  0
   11.0340  -10.4440    0.0000 C   0  0
   10.3200  -10.0310    0.0000 C   0  0
   12.4640   -8.7940    0.0000 O   0  0
   13.1780   -9.2060    0.0000 C   0  0
   13.1780  -10.0310    0.0000 C   0  0
   12.4640  -10.4440    0.0000 C   0  0
   13.8920  -10.4440    0.0000 C   0  0
   13.8920  -11.2690    0.0000 C   0  0
   14.6070  -10.0310    0.0000 C   0  0
   15.3210  -10.4440    0.0000 C   0  0
   15.3210  -11.2690    0.0000 C   0  0
   14.6070  -11.6810    0.0000 C   0  0
   16.0360  -11.6810    0.0000 O   0  0
   12.4640  -11.2690    0.0000 O   0  0
   11.0340   -7.9690    0.0000 O   0  0
   11.0340   -6.3190    0.0000 O   0  0
    9.6060   -5.4940    0.0000 O   0  0
    8.1770   -6.3190    0.0000 C   0  0
    7.4620   -6.7310    0.0000 O   0  0
    9.6060  -10.4440    0.0000 O   0  0
    8.8910  -10.0310    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 28  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  5 26  1  0
  6 27  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 10 14  1  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 13 31  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 25  2  0
 18 19  1  0
 18 20  2  0
 19 23  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 29 30  1  0
 31 32  1  0
M  END
> <Synonyms>
Glycitin

> <Source_Id>
HMDB02219

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycitin

> <Canonical_Smiles>
COc1cc2C(=O)C(=COc2cc1OC3OC(CO)C(O)C(O)C3O)c4ccc(O)cc4

> <MMDid>
12675

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   13.8500   -9.4410    0.0000 C   0  0  1  0  0  0
   13.8500   -8.6160    0.0000 C   0  0  2  0  0  0
   14.5650   -9.8530    0.0000 O   0  0
   14.5650   -8.2030    0.0000 C   0  0  2  0  0  0
   15.2790   -9.4410    0.0000 C   0  0
   15.2790   -8.6160    0.0000 C   0  0  1  0  0  0
   13.1360   -9.8530    0.0000 C   0  0
   13.1360   -8.2030    0.0000 O   0  0
   14.5650   -7.3780    0.0000 O   0  0
   15.9940   -8.2030    0.0000 O   0  0
   15.9940   -9.8530    0.0000 O   0  0
   16.7080   -9.4410    0.0000 C   0  0
   17.4230   -9.8530    0.0000 C   0  0
   18.1370   -9.4410    0.0000 C   0  0  2  0  0  0
   18.8520   -9.8530    0.0000 C   0  0  1  0  0  0
   19.5660   -9.4410    0.0000 C   0  0  2  0  0  0
   19.5660   -8.6160    0.0000 C   0  0
   17.4230  -10.6780    0.0000 O   0  0
   18.1370   -8.6160    0.0000 O   0  0
   18.8520  -10.6780    0.0000 O   0  0
   20.2810   -9.8530    0.0000 N   0  0
   20.9950   -9.4410    0.0000 C   0  0
   20.9950   -8.6160    0.0000 O   0  0
   21.7100   -9.8530    0.0000 C   0  0
   20.2810   -8.2030    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  1
  2  4  1  0
  2  8  1  1
  3  5  1  0
  4  6  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  0
  6 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 19  1  1
 15 16  1  0
 15 20  1  1
 16 17  1  0
 16 21  1  6
 17 25  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
N-Acetyl-6-O-L-fucosyl-D-glucosamine

> <Source_Id>
HMDB02220

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-6-O-L-fucosyl-D-glucosamine

> <Canonical_Smiles>
C[C@@H]1OC(OCC(O)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12676

> <Molecular_Formula>
C14H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.147849

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   12.6970   -0.7940    0.0000 O   0  0
   13.4110   -2.0320    0.0000 O   0  0
    9.1240   -2.0320    0.0000 C   0  0
    6.2670   -2.0320    0.0000 C   0  0
   11.9820   -2.0320    0.0000 C   0  0
    8.4100   -1.6190    0.0000 C   0  0
    6.9810   -1.6190    0.0000 C   0  0
    9.8390   -1.6190    0.0000 C   0  0
   11.2680   -1.6190    0.0000 C   0  0
    7.6960   -2.0320    0.0000 C   0  0
   10.5530   -2.0320    0.0000 C   0  0
    9.1240   -2.8570    0.0000 C   0  0
    5.5520   -1.6190    0.0000 C   0  0
    6.2670   -2.8570    0.0000 C   0  0
   11.9820   -2.8570    0.0000 C   0  0
   12.6970   -1.6190    0.0000 C   0  0
  1 16  1  0
  2 16  2  0
  3  6  1  0
  3  8  1  0
  3 12  1  0
  4  7  1  0
  4 13  1  0
  4 14  1  0
  5  9  1  0
  5 15  1  0
  5 16  1  0
  6 10  1  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
M  END
> <Synonyms>
2,6,10-Trimethylundecanoic acid

> <Source_Id>
HMDB02221

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,6,10-Trimethylundecanoic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)C(=O)O

> <MMDid>
12677

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    1.6310    1.4750    0.0000 O   0  0
    2.3450    2.7120    0.0000 O   0  0
    3.0600    1.4750    0.0000 C   0  0
    4.4890   -1.0000    0.0000 C   0  0
    2.3450    1.8870    0.0000 C   0  0
    3.0600    0.6500    0.0000 C   0  0
    3.7740   -0.5880    0.0000 C   0  0
    3.7740    0.2370    0.0000 C   0  0
    2.3450    0.2370    0.0000 C   0  0
    3.0600   -1.0000    0.0000 C   0  0
    2.3450   -0.5880    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  7  8  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Synonyms>
3-Methylphenylacetic acid

> <Source_Id>
HMDB02222

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylphenylacetic acid

> <Canonical_Smiles>
Cc1cccc(CC(=O)O)c1

> <MMDid>
12678

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
   15.7020   -6.0980    0.0000 O   0  0
   13.5820   -5.8430    0.0000 O   0  0
   14.3200   -4.3760    0.0000 O   0  0
   14.7760   -8.3900    0.0000 O   0  0
   15.9320   -7.5500    0.0000 N   0  0
   16.0810   -8.9710    0.0000 N   0  0
   17.3870   -9.5530    0.0000 N   0  0
   14.3670   -6.0980    0.0000 C   0  0
   15.4470   -6.8830    0.0000 C   0  0  1  0  0  0
   14.6220   -6.8830    0.0000 C   0  0
   15.0340   -5.6130    0.0000 C   0  0  1  0  0  0
   15.0340   -4.7880    0.0000 C   0  0
   16.7520   -7.4640    0.0000 C   0  0
   15.5960   -8.3040    0.0000 C   0  0
   17.2370   -8.1320    0.0000 C   0  0
   16.9020   -8.8850    0.0000 C   0  0
   18.0580   -8.0450    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  2  8  1  0
  3 12  1  0
  4 14  2  0
  9  5  1  1
  5 13  1  0
  5 14  1  0
  6 14  1  0
  6 16  2  0
  7 16  1  0
  8 10  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  1
 13 15  2  0
 15 16  1  0
 15 17  1  0
M  END
> <Synonyms>
5-Methyldeoxycytidine

> <Source_Id>
HMDB02224

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methyldeoxycytidine

> <Canonical_Smiles>
CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N=C1N

> <MMDid>
12679

> <Molecular_Formula>
C10H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.106257

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    3.3120   -0.6760    0.0000 O   0  0
    2.5970    0.5620    0.0000 O   0  0
    5.4550    0.5620    0.0000 C   0  0
   11.8850    6.7490    0.0000 C   0  0
    4.7410    0.1490    0.0000 C   0  0
    6.1700    0.1490    0.0000 C   0  0
   11.1710    6.3370    0.0000 C   0  0
   11.8850    7.5740    0.0000 C   0  0
    4.0260    0.5620    0.0000 C   0  0
    6.8840    0.5620    0.0000 C   0  0
   11.1710    5.5120    0.0000 C   0  0
    9.0270    0.1490    0.0000 C   0  0
    9.7420    3.8620    0.0000 C   0  0
   10.4560    1.7990    0.0000 C   0  0
   12.6000    7.9870    0.0000 C   0  0
    3.3120    0.1490    0.0000 C   0  0
    7.5980    0.1490    0.0000 C   0  0
   10.4560    5.0990    0.0000 C   0  0
    8.3130    0.5620    0.0000 C   0  0
   10.4560    4.2740    0.0000 C   0  0
    9.7420    0.5620    0.0000 C   0  0
    9.7420    3.0370    0.0000 C   0  0
    9.7420    1.3870    0.0000 C   0  0
   10.4560    2.6240    0.0000 C   0  0
  1 16  1  0
  2 16  2  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 12 21  1  0
 13 20  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 17 19  2  0
 18 20  2  0
 21 23  2  0
 22 24  2  0
M  END
> <Synonyms>
Adrenic acid

> <Source_Id>
HMDB02226

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adrenic acid

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCCCC(=O)O

> <MMDid>
12680

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    2.3200   -1.6020    0.0000 O   0  0
    4.4630   -0.3640    0.0000 O   0  0
    5.1780   -1.6020    0.0000 O   0  0
    3.0340   -1.1900    0.0000 C   0  0
    3.7490   -1.6020    0.0000 C   0  0
    4.4630   -1.1900    0.0000 C   0  0
    1.6050   -1.1900    0.0000 C   0  0
    0.8910   -1.6020    0.0000 C   0  0
    1.6050   -0.3640    0.0000 C   0  0
    0.1760   -1.1900    0.0000 C   0  0
    0.8910    0.0480    0.0000 C   0  0
    0.1760   -0.3640    0.0000 C   0  0
  1  4  1  0
  1  7  1  0
  2  6  1  0
  3  6  2  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Synonyms>
3-Phenoxypropionic acid

> <Source_Id>
HMDB02229

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Phenoxypropionic acid

> <Canonical_Smiles>
OC(=O)CCOc1ccccc1

> <MMDid>
12681

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   38.7080   -3.2240    0.0000 O   0  0
   39.4230   -4.4620    0.0000 O   0  0
   28.7060   -4.0500    0.0000 C   0  0
   27.9920   -4.4620    0.0000 C   0  0
   29.4200   -4.4620    0.0000 C   0  0
   27.2770   -4.0500    0.0000 C   0  0
   30.1350   -4.0500    0.0000 C   0  0
   26.5620   -4.4620    0.0000 C   0  0
   30.8490   -4.4620    0.0000 C   0  0
   25.8480   -4.0500    0.0000 C   0  0
   31.5640   -4.0500    0.0000 C   0  0
   25.1340   -4.4620    0.0000 C   0  0
   32.2780   -4.4620    0.0000 C   0  0
   24.4190   -4.0500    0.0000 C   0  0
   32.9930   -4.0500    0.0000 C   0  0
   23.7050   -4.4620    0.0000 C   0  0
   33.7070   -4.4620    0.0000 C   0  0
   22.9900   -4.0500    0.0000 C   0  0
   34.4220   -4.0500    0.0000 C   0  0
   22.2760   -4.4620    0.0000 C   0  0
   35.1360   -4.4620    0.0000 C   0  0
   21.5610   -4.0500    0.0000 C   0  0
   35.8510   -4.0500    0.0000 C   0  0
   20.8470   -4.4620    0.0000 C   0  0
   36.5650   -4.4620    0.0000 C   0  0
   20.1320   -4.0500    0.0000 C   0  0
   37.2800   -4.0500    0.0000 C   0  0
   19.4180   -4.4620    0.0000 C   0  0
   37.9940   -4.4620    0.0000 C   0  0
   18.7030   -4.0500    0.0000 C   0  0
   38.7080   -4.0500    0.0000 C   0  0
  1 31  1  0
  2 31  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
M  END
> <Synonyms>
Nonacosanoic acid
nonacosanoate
LMFA01010029

> <Source_Id>
HMDB02230
CPD-8510
LMFA01010029

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Nonacosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12682

> <Molecular_Formula>
C29H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.44368

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    2.7450    1.6580    0.0000 O   0  0
    3.4600    2.8950    0.0000 O   0  0
   11.3190    1.6580    0.0000 C   0  0
   10.6040    2.0700    0.0000 C   0  0
   12.0330    2.0700    0.0000 C   0  0
    9.8900    1.6580    0.0000 C   0  0
   12.7480    1.6580    0.0000 C   0  0
    9.1750    2.0700    0.0000 C   0  0
   13.4620    2.0700    0.0000 C   0  0
    8.4610    1.6580    0.0000 C   0  0
   14.1770    1.6580    0.0000 C   0  0
    7.7460    2.0700    0.0000 C   0  0
   14.8910    2.0700    0.0000 C   0  0
    7.0320    1.6580    0.0000 C   0  0
   15.6060    1.6580    0.0000 C   0  0
    6.3180    2.0700    0.0000 C   0  0
   16.3200    2.0700    0.0000 C   0  0
    5.6030    1.6580    0.0000 C   0  0
   17.0340    1.6580    0.0000 C   0  0
    3.4600    2.0700    0.0000 C   0  0
    4.8880    2.0700    0.0000 C   0  0
    4.1740    1.6580    0.0000 C   0  0
  1 20  1  0
  2 20  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 20 22  1  0
 21 22  2  0
M  END
> <Synonyms>
Eicosenoic acid

> <Source_Id>
HMDB02231

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Eicosenoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
12683

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
   15.4610  -12.8040    0.0000 C   0  0  2  0  0  0
   14.7470  -13.2170    0.0000 C   0  0  1  0  0  0
   14.7470  -14.0420    0.0000 C   0  0  1  0  0  0
   15.4610  -14.4540    0.0000 O   0  0
   16.1760  -14.0420    0.0000 C   0  0  2  0  0  0
   16.1760  -13.2170    0.0000 C   0  0  1  0  0  0
   16.8900  -14.4540    0.0000 O   0  0
   16.8900  -15.2800    0.0000 C   0  0  2  0  0  0
   16.1760  -15.6920    0.0000 C   0  0  2  0  0  0
   16.1760  -16.5170    0.0000 C   0  0  2  0  0  0
   16.8900  -16.9300    0.0000 C   0  0  2  0  0  0
   17.6050  -16.5170    0.0000 O   0  0
   17.6050  -15.6920    0.0000 C   0  0  1  0  0  0
   16.8900  -12.8040    0.0000 O   0  0
   15.4610  -11.9800    0.0000 O   0  0
   14.0320  -12.8040    0.0000 O   0  0
   14.0320  -14.4540    0.0000 C   0  0
   15.4610  -15.2800    0.0000 O   0  0
   15.4610  -16.9300    0.0000 O   0  0
   16.8900  -17.7540    0.0000 C   0  0
   17.6050  -18.1670    0.0000 O   0  0
   18.3190  -15.2800    0.0000 O   0  0
   19.0340  -15.6920    0.0000 C   0  0  2  0  0  0
   19.7480  -15.2800    0.0000 C   0  0
   20.4630  -15.6920    0.0000 C   0  0
   20.4630  -16.5170    0.0000 O   0  0
   19.7480  -16.9300    0.0000 C   0  0  1  0  0  0
   19.0340  -16.5170    0.0000 C   0  0  1  0  0  0
   18.3190  -16.9300    0.0000 O   0  0
   19.7480  -17.7540    0.0000 C   0  0
   19.0340  -18.1670    0.0000 O   0  0
   19.7480  -14.4540    0.0000 N   0  0
   18.3190  -14.4540    0.0000 C   0  0
   19.0340  -14.0420    0.0000 C   0  0
   19.0340  -13.2170    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 15  1  1
  2  3  1  0
  2 16  1  1
  3  4  1  0
  3 17  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  6
  6 14  1  6
  8  7  1  1
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 18  1  6
 10 11  1  0
 10 19  1  6
 11 12  1  0
 11 20  1  6
 12 13  1  0
 13 22  1  6
 20 21  1  0
 23 22  1  6
 23 24  1  0
 23 28  1  0
 24 25  2  0
 24 32  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 30  1  6
 28 29  1  1
 30 31  1  0
 32 34  1  0
 33 34  1  0
 34 35  2  0
M  END
> <Synonyms>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol

> <Source_Id>
HMDB02235

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)OC=C3NC(=O)C)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12684

> <Molecular_Formula>
C20H33NO14

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.190109

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   15.6020   -5.1660    0.0000 O   0  0
   19.2360   -7.7230    0.0000 O   0  0
   21.5280   -5.0710    0.0000 O   0  0
   22.2430   -6.3080    0.0000 O   0  0
   16.5270   -6.3080    0.0000 C   0  0  2  0  0  0
   16.4410   -7.1290    0.0000 C   0  0  2  0  0  0
   17.2420   -5.8960    0.0000 C   0  0
   17.9560   -6.3080    0.0000 C   0  0
   15.7740   -5.9730    0.0000 C   0  0
   15.6340   -7.3000    0.0000 C   0  0
   18.6700   -5.8960    0.0000 C   0  0
   17.0540   -7.6810    0.0000 C   0  0
   15.2210   -6.5860    0.0000 C   0  0
   19.3850   -6.3080    0.0000 C   0  0
   17.8390   -7.4260    0.0000 C   0  0
   18.4520   -7.9780    0.0000 C   0  0  2  0  0  0
   20.1000   -5.8960    0.0000 C   0  0
   18.2800   -8.7850    0.0000 C   0  0
   18.8930   -9.3370    0.0000 C   0  0
   18.7220  -10.1440    0.0000 C   0  0
   20.8140   -6.3080    0.0000 C   0  0
   19.3350  -10.6960    0.0000 C   0  0
   19.1630  -11.5030    0.0000 C   0  0
   21.5280   -5.8960    0.0000 C   0  0
  1  9  2  0
 16  2  1  1
  3 24  1  0
  4 24  2  0
  5  6  1  0
  5  7  1  1
  5  9  1  0
  6 10  1  0
  6 12  1  1
  7  8  1  0
  8 11  1  0
  9 13  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 14 17  1  0
 15 16  1  0
 16 18  1  0
 17 21  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
M  END
> <Synonyms>
8-iso-PGA1
LMFA03110008

> <Source_Id>
HMDB02236
LMFA03110008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-iso-PGA1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
12685

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    1.4060   -1.9720    0.0000 O   0  0
    0.6910   -0.7340    0.0000 O   0  0
    2.8350    1.3280    0.0000 C   0  0
    4.2640    0.5030    0.0000 C   0  0
    1.4060   -1.1470    0.0000 C   0  0
    2.8350    0.5030    0.0000 C   0  0
    3.5490    0.0910    0.0000 C   0  0
    2.1200   -0.7340    0.0000 C   0  0
    2.1200    0.0910    0.0000 C   0  0
    3.5490   -0.7340    0.0000 C   0  0
    2.8350   -1.1470    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  7  2  0
  6  9  1  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 10 11  2  0
M  END
> <Synonyms>
3,4-Dimethylbenzoic acid

> <Source_Id>
HMDB02237

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3,4-Dimethylbenzoic acid

> <Canonical_Smiles>
Cc1ccc(cc1C)C(=O)O

> <MMDid>
12686

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    1.4510    1.6360    0.0000 N   0  0
    1.4510    0.8110    0.0000 C   0  0  1  0  0  0
    0.7360    0.3980    0.0000 C   0  0
    0.0220    0.8110    0.0000 C   0  0
   -0.6930    0.3980    0.0000 S   0  0
    2.1650    0.3980    0.0000 S   0  0
    1.7530   -0.3160    0.0000 O   0  0
    2.5780    1.1130    0.0000 O   0  0
    2.8800   -0.0140    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
M  END
> <Synonyms>
L-Homocysteine sulfonic acid

> <Source_Id>
HMDB02238

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Homocysteine sulfonic acid

> <Canonical_Smiles>
N[C@@H](CCS)S(=O)(=O)O

> <MMDid>
12687

> <Molecular_Formula>
C3H9NO3S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.002386

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    3.3620    3.3650    0.0000 O   0  0
    3.8040    2.0060    0.0000 O   0  0
    0.7820    1.7260    0.0000 N   0  0
    0.3700    0.4560    0.0000 N   0  0
    1.4500    1.2410    0.0000 C   0  0
    2.2340    1.4960    0.0000 C   0  0
    1.1950    0.4560    0.0000 C   0  0
    0.1150    1.2410    0.0000 C   0  0
    2.4060    2.3030    0.0000 C   0  0
    3.1910    2.5580    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  5  1  0
  3  8  1  0
  4  7  1  0
  4  8  2  0
  5  6  1  0
  5  7  2  0
  6  9  2  0
  9 10  1  0
M  END
> <Synonyms>
cis-Urocanic acid
(2e)-3-(1h-Imidazol-4-Yl)Acrylic Acid

> <Source_Id>
HMDB02241
DB01971

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
cis-Urocanic acid

> <Canonical_Smiles>
OC(=O)\C=C\c1cnc[nH]1

> <MMDid>
12688

> <Molecular_Formula>
C6H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.042928

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
   13.3350  -15.4990    0.0000 C   0  0
   13.8960  -16.0510    0.0000 C   0  0
   14.6540  -15.6340    0.0000 C   0  0
   14.5300  -14.8740    0.0000 N   0  0
   13.7090  -14.7350    0.0000 C   0  0
   13.9190  -11.9810    0.0000 C   0  0
   13.3390  -12.5710    0.0000 C   0  0
   13.6960  -13.2710    0.0000 C   0  0
   14.4850  -13.1180    0.0000 N   0  0
   14.6540  -12.3260    0.0000 C   0  0
   13.3220  -14.0350    0.0000 C   0  0
   17.4080  -12.4770    0.0000 C   0  0
   16.8460  -11.9260    0.0000 C   0  0
   16.0890  -12.3130    0.0000 C   0  0
   16.2420  -13.1320    0.0000 N   0  0
   17.0040  -13.2420    0.0000 C   0  0
   15.3830  -11.9390    0.0000 C   0  0
   16.8820  -16.0250    0.0000 C   0  0
   17.4340  -15.4630    0.0000 C   0  0
   17.0460  -14.6760    0.0000 C   0  0
   16.2280  -14.8590    0.0000 N   0  0
   16.0880  -15.6510    0.0000 C   0  0
   15.3890  -16.0380    0.0000 C   0  0
   17.4210  -13.9700    0.0000 C   0  0
   13.7730  -11.1690    0.0000 C   0  0
   14.4040  -10.6360    0.0000 C   0  0
   14.2580   -9.8240    0.0000 C   0  0
   13.4820   -9.5450    0.0000 O   0  0
   14.8880   -9.2920    0.0000 O   0  0
   12.5230  -12.4460    0.0000 C   0  0
   16.9720  -11.1100    0.0000 C   0  0
   16.3280  -10.5940    0.0000 C   0  0
   15.5590  -10.8940    0.0000 O   0  0
   16.4530   -9.7790    0.0000 O   0  0
   18.2230  -12.3500    0.0000 C   0  0
   18.7400  -12.9930    0.0000 C   0  0
   19.5560  -12.8660    0.0000 C   0  0
   19.8530  -12.0960    0.0000 O   0  0
   20.0730  -13.5080    0.0000 O   0  0
   12.5220  -15.6380    0.0000 C   0  0
   12.2360  -16.4120    0.0000 C   0  0
   13.7830  -16.8680    0.0000 C   0  0
   17.0280  -16.8370    0.0000 C   0  0
   18.2480  -15.5940    0.0000 C   0  0
   18.5420  -16.3650    0.0000 C   0  0
   19.3560  -16.4960    0.0000 C   0  0
   19.8770  -15.8570    0.0000 O   0  0
   19.6500  -17.2670    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  1 40  1  0
  2  3  1  0
  2 42  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5 11  1  0
  6  7  2  0
  6 10  1  0
  6 25  1  0
  7  8  1  0
  7 30  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 17  2  0
 12 13  2  0
 12 16  1  0
 12 35  1  0
 13 14  1  0
 13 31  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 16 24  2  0
 18 19  1  0
 18 22  2  0
 18 43  1  0
 19 20  2  0
 19 44  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 40 41  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
M  END
> <Synonyms>
Dehydroisocoproporphyrinogen

> <Source_Id>
HMDB02242

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dehydroisocoproporphyrinogen

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C=C)c5C)c(C)c4CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <MMDid>
12689

> <Molecular_Formula>
C36H36N4O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.253316

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    4.1790   -0.6830    0.0000 C   0  0
    4.8930   -1.9210    0.0000 N   0  0
    4.1790   -1.5080    0.0000 C   0  0  1  0  0  0
    3.4640   -1.9210    0.0000 C   0  0
    2.7500   -1.5080    0.0000 C   0  0
    2.0350   -1.9210    0.0000 C   0  0
    1.3210   -1.5080    0.0000 N   0  0
    3.4640   -0.2710    0.0000 O   0  0
    4.8930   -0.2710    0.0000 O   0  0
    5.6080   -1.5080    0.0000 C   0  0
    6.3220   -2.7460    0.0000 N   0  0
    6.3220   -1.9210    0.0000 C   0  0  1  0  0  0
    7.0370   -1.5080    0.0000 C   0  0
    7.7510   -1.9210    0.0000 C   0  0
    8.4660   -1.5080    0.0000 C   0  0
    8.4660   -0.6830    0.0000 O   0  0
    9.1800   -1.9210    0.0000 O   0  0
    5.6080   -0.6830    0.0000 O   0  0
  1  3  1  0
  1  8  2  0
  1  9  1  0
  3  2  1  1
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10 12  1  0
 10 18  2  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Synonyms>
Gamma glutamyl ornithine

> <Source_Id>
HMDB02248

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gamma glutamyl ornithine

> <Canonical_Smiles>
NCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O

> <MMDid>
12690

> <Molecular_Formula>
C10H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.132472

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    6.3790   -1.7760    0.0000 O   0  0
    7.8080    0.6990    0.0000 N   0  0
    4.9500    0.6990    0.0000 N   0  0
    4.9500   -0.9510    0.0000 N   0  0
    6.3790    0.6990    0.0000 N   0  0
    7.0940   -0.5380    0.0000 N   0  0
    3.5220   -0.9510    0.0000 C   0  0
    4.2360   -0.5380    0.0000 C   0  0
    4.2360    0.2870    0.0000 C   0  0
    7.0940    0.2870    0.0000 C   0  0
    5.6650    0.2870    0.0000 C   0  0
    6.3790   -0.9510    0.0000 C   0  0
    5.6650   -0.5380    0.0000 C   0  0
  1 12  2  0
  2 10  1  0
  3  9  1  0
  3 11  1  0
  4  8  1  0
  4 13  1  0
  5 10  1  0
  5 11  1  0
  6 10  2  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
6-methyltetrahydropterin

> <Source_Id>
HMDB02249

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-methyltetrahydropterin

> <Canonical_Smiles>
CC1CNC2=C(N1)C(=O)N=C(N)N2

> <MMDid>
12691

> <Molecular_Formula>
C7H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.09636

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
    5.7530    3.9600    0.0000 O   0  0
    6.4680    2.7220    0.0000 O   0  0
    3.6100    2.7220    0.0000 O   0  0
    2.8950    3.9600    0.0000 O   0  5
    5.7530    2.3100    0.0000 N   0  3
    5.0390    3.5480    0.0000 C   0  0  1  0  0  0
    5.0390    2.7220    0.0000 C   0  0
   10.7550    3.5480    0.0000 C   0  0
   10.0400    3.9600    0.0000 C   0  0
   11.4690    3.9600    0.0000 C   0  0
    9.3260    3.5480    0.0000 C   0  0
   12.1840    3.5480    0.0000 C   0  0
    8.6110    3.9600    0.0000 C   0  0
   12.8980    3.9600    0.0000 C   0  0
    7.8970    3.5480    0.0000 C   0  0
   13.6120    3.5480    0.0000 C   0  0
    7.1820    3.9600    0.0000 C   0  0
    4.3240    3.9600    0.0000 C   0  0
    5.3410    1.5960    0.0000 C   0  0
    6.4680    1.8980    0.0000 C   0  0
    6.1660    3.0240    0.0000 C   0  0
   14.3270    3.9600    0.0000 C   0  0
    6.4680    3.5480    0.0000 C   0  0
    3.6100    3.5480    0.0000 C   0  0
  1  6  1  0
  1 23  1  0
  2 23  2  0
  3 24  2  0
  4 24  1  0
  5  7  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6  7  1  0
  6 18  1  1
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
M  CHG  2   4  -1   5   1
M  END
> <Synonyms>
Dodecanoylcarnitine

> <Source_Id>
HMDB02250

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dodecanoylcarnitine

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12692

> <Molecular_Formula>
C19H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.272259

$$$$

  SciTegic01210910592D

 55 57  0  0  1  0            999 V2000
   10.9400    2.2490    0.0000 C   0  0  1  0  0  0
   -4.3150    1.9850    0.0000 O   0  0
   -3.3640    3.8970    0.0000 O   0  0
   -3.3260    3.0730    0.0000 C   0  0
   -4.0970    2.7810    0.0000 C   0  0
   -4.6130    3.4250    0.0000 C   0  0
   -4.1600    4.1140    0.0000 C   0  0
   -5.4370    3.3860    0.0000 O   0  0
   -4.5140    6.2200    0.0000 N   0  0
   -3.9990    5.5760    0.0000 C   0  0
   -4.4520    4.8860    0.0000 N   0  0
   -5.2480    5.1040    0.0000 C   0  0
   -5.9420    4.6580    0.0000 N   0  0
   -6.6750    5.0370    0.0000 C   0  0
   -6.7140    5.8610    0.0000 N   0  0
   -6.0190    6.3060    0.0000 C   0  0
   -5.2860    5.9280    0.0000 C   0  0
   -6.0580    7.1310    0.0000 N   0  0
   -2.6360    2.6200    0.0000 C   0  0
   -1.8990    2.9900    0.0000 O   0  0
   -1.2100    2.5370    0.0000 P   0  0
   -1.6630    1.8480    0.0000 O   0  0
   -0.7570    3.2270    0.0000 O   0  0
   -0.5200    2.0840    0.0000 O   0  0
    0.2170    2.4550    0.0000 P   0  0
   -0.1540    3.1920    0.0000 O   0  0
    0.5880    1.7180    0.0000 O   0  0
    0.9540    2.8260    0.0000 O   0  0
    1.6440    2.3720    0.0000 C   0  0
    2.3810    2.7430    0.0000 C   0  0
    3.1180    3.1140    0.0000 C   0  0  1  0  0  0
    2.0100    3.4800    0.0000 C   0  0
    2.7510    2.0060    0.0000 C   0  0
    3.1650    3.9370    0.0000 O   0  0
    3.8070    2.6610    0.0000 C   0  0
    4.5440    3.0310    0.0000 N   0  0
    3.7600    1.8370    0.0000 O   0  0
    5.2340    2.5780    0.0000 C   0  0
    5.9710    2.9490    0.0000 C   0  0
    6.6600    2.4960    0.0000 C   0  0
    7.3970    2.8670    0.0000 N   0  0
    6.6130    1.6720    0.0000 O   0  0
    8.0870    2.4140    0.0000 C   0  0
    8.8240    2.7840    0.0000 C   0  0
    9.5130    2.3310    0.0000 S   0  0
   10.2500    2.7020    0.0000 C   0  0
   10.2980    3.5260    0.0000 O   0  0
   -5.1130    1.7760    0.0000 P   0  0
   -5.3220    2.5740    0.0000 O   0  0
   -4.9040    0.9780    0.0000 O   0  0
   -5.9110    1.5670    0.0000 O   0  0
   11.6770    2.6200    0.0000 C   0  0
   10.8920    1.4250    0.0000 C   0  0
   11.7250    3.4430    0.0000 O   0  0
   12.3670    2.1670    0.0000 O   0  0
  1 46  1  0
  1 52  1  0
  1 53  1  1
  2  5  1  0
  2 48  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  7 11  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  1
 31 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 48 50  1  0
 48 51  2  0
 52 54  1  0
 52 55  2  0
M  END
> <Synonyms>
R-Methylmalonyl-CoA

> <Source_Id>
HMDB02255

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
R-Methylmalonyl-CoA

> <Canonical_Smiles>
C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12693

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   22.1360   -1.0790    0.0000 O   0  0
   22.8500   -2.3160    0.0000 O   0  0
   16.4200   -1.9040    0.0000 C   0  0
   15.7050   -2.3160    0.0000 C   0  0
   17.1340   -2.3160    0.0000 C   0  0
   14.9910   -1.9040    0.0000 C   0  0
   17.8490   -1.9040    0.0000 C   0  0
   14.2760   -2.3160    0.0000 C   0  0
   18.5630   -2.3160    0.0000 C   0  0
   13.5620   -1.9040    0.0000 C   0  0
   19.2780   -1.9040    0.0000 C   0  0
   12.8470   -2.3160    0.0000 C   0  0
   19.9920   -2.3160    0.0000 C   0  0
   12.1330   -1.9040    0.0000 C   0  0
   20.7070   -1.9040    0.0000 C   0  0
   11.4180   -2.3160    0.0000 C   0  0
   21.4210   -2.3160    0.0000 C   0  0
   10.7040   -1.9040    0.0000 C   0  0
   22.1360   -1.9040    0.0000 C   0  0
  1 19  1  0
  2 19  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Synonyms>
Heptadecanoic acid
margarate
LMFA01010017

> <Source_Id>
HMDB02259
CPD-7830
LMFA01010017

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Heptadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12694

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
   17.6150   -3.3240    0.0000 O   0  0
   18.3300   -1.2610    0.0000 O   0  0
   19.0440   -2.4990    0.0000 O   0  0
   17.6150   -2.4990    0.0000 C   0  0
   16.9010   -2.0860    0.0000 C   0  0
   16.1860   -2.4990    0.0000 C   0  0
   15.4720   -2.0860    0.0000 C   0  0
   14.7570   -2.4990    0.0000 C   0  0
   14.0430   -2.0860    0.0000 C   0  0
   13.3280   -2.4990    0.0000 C   0  0
   12.6140   -2.0860    0.0000 C   0  0
   11.9000   -2.4990    0.0000 C   0  0
   11.1850   -2.0860    0.0000 C   0  0
   10.4710   -2.4990    0.0000 C   0  0
    9.7560   -2.0860    0.0000 C   0  0
    9.0420   -2.4990    0.0000 C   0  0
   18.3300   -2.0860    0.0000 C   0  0
  1  4  1  0
  2 17  1  0
  3 17  2  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
2-Hydroxymyristic acid
2-hydroxytetradecanoate

> <Source_Id>
HMDB02261
CPD-8471

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Hydroxymyristic acid

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
12695

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
    9.9210   -1.7320    0.0000 C   0  0  2  0  0  0
    9.1360   -1.4770    0.0000 C   0  0  2  0  0  0
    8.6510   -2.1450    0.0000 C   0  0
    9.1360   -2.8120    0.0000 C   0  0
    9.9210   -2.5570    0.0000 C   0  0  1  0  0  0
   10.6350   -2.9700    0.0000 C   0  0  1  0  0  0
   11.3500   -2.5570    0.0000 C   0  0  2  0  0  0
   11.3500   -1.7320    0.0000 C   0  0
   10.6350   -1.3200    0.0000 C   0  0
   10.6350   -3.7950    0.0000 C   0  0
   11.3500   -4.2070    0.0000 C   0  0
   12.0640   -3.7950    0.0000 C   0  0
   12.0640   -2.9700    0.0000 C   0  0  2  0  0  0
   12.7790   -2.5570    0.0000 C   0  0
   13.4930   -2.9700    0.0000 C   0  0
   13.4930   -3.7950    0.0000 C   0  0  1  0  0  0
   12.7790   -4.2070    0.0000 C   0  0
    9.8340   -0.9120    0.0000 C   0  0
    8.8810   -0.6920    0.0000 C   0  0  1  0  0  0
    9.4330   -0.0790    0.0000 C   0  0
    9.1780    0.7050    0.0000 C   0  0
    9.7300    1.3180    0.0000 C   0  0
    9.4750    2.1030    0.0000 C   0  0
    8.6680    2.2740    0.0000 C   0  0
   12.0640   -2.1450    0.0000 C   0  0
   14.2080   -4.2070    0.0000 O   0  0
    8.0740   -0.5210    0.0000 C   0  0
   10.0270    2.7160    0.0000 C   0  0
   14.9220   -3.7950    0.0000 C   0  0
   14.9220   -2.9700    0.0000 O   0  0
   15.6360   -4.2070    0.0000 C   0  0
   16.3510   -3.7950    0.0000 C   0  0
   17.0660   -4.2070    0.0000 C   0  0
   17.7800   -3.7950    0.0000 C   0  0
   18.4940   -4.2070    0.0000 C   0  0
   19.2090   -3.7950    0.0000 C   0  0
   19.9230   -4.2070    0.0000 C   0  0
   20.6380   -3.7950    0.0000 C   0  0
   21.3520   -4.2070    0.0000 C   0  0
   22.0670   -3.7950    0.0000 C   0  0
   22.7810   -4.2070    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  1  9  1  1
  1 18  1  6
  2  3  1  6
  2 19  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6 10  1  1
  7  8  1  6
  7 13  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 17  1  0
 13 14  1  1
 13 25  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 26  1  6
 19 20  1  0
 19 27  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Synonyms>
CE(12:0)
LMST01020001

> <Source_Id>
HMDB02262
LMST01020001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(12:0)

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
12696

> <Molecular_Formula>
C39H68O2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.52193

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    7.8630   -0.6720    0.0000 O   0  0
    6.4340   -1.4960    0.0000 O   0  0
    3.5760    1.8040    0.0000 O   0  0
    2.1470   -0.6720    0.0000 N   0  0
    3.5760   -0.6720    0.0000 N   0  0
    2.8610    0.5660    0.0000 N   0  0
    5.0050   -0.6720    0.0000 N   0  0
    5.0050    0.9780    0.0000 N   0  0
    7.1480   -0.2590    0.0000 C   0  0
    6.4340   -0.6720    0.0000 C   0  0
    7.1480    0.5660    0.0000 C   0  0
    2.8610   -0.2590    0.0000 C   0  0
    3.5760    0.9780    0.0000 C   0  0
    4.2900   -0.2590    0.0000 C   0  0
    5.7190   -0.2590    0.0000 C   0  0
    4.2900    0.5660    0.0000 C   0  0
    5.7190    0.5660    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3 13  2  0
  4 12  1  0
  5 12  1  0
  5 14  1  0
  6 12  2  0
  6 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  2  0
  8 17  1  0
  9 10  1  0
  9 11  1  0
 10 15  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
M  END
> <Synonyms>
Primapterin

> <Source_Id>
HMDB02263

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Primapterin

> <Canonical_Smiles>
CC(O)C(O)c1cnc2C(=O)N=C(N)Nc2n1

> <MMDid>
12697

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   12.2400   -6.9590    0.0000 C   0  0
   11.5250   -7.3710    0.0000 O   0  0
   12.2400   -6.1340    0.0000 O   0  0
   12.9540   -7.3710    0.0000 C   0  0  1  0  0  0
   13.6690   -6.9590    0.0000 C   0  0
   17.2410   -7.3710    0.0000 C   0  0
   15.8120   -7.3710    0.0000 C   0  0
   16.5270   -6.9590    0.0000 C   0  0
   14.3830   -7.3710    0.0000 C   0  0
   15.0980   -6.9590    0.0000 C   0  0
   12.9540   -8.1960    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4 11  1  1
  5  9  1  0
  6  8  1  0
  7  8  1  0
  7 10  1  0
  9 10  1  0
M  END
> <Synonyms>
(R)-2-Hydroxycaprylic acid
LMFA01050313

> <Source_Id>
HMDB02264
LMFA01050313

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-2-Hydroxycaprylic acid

> <Canonical_Smiles>
CCCCCC[C@@H](O)C(=O)O

> <MMDid>
12698

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    4.3350    1.5480    0.0000 O   0  0
    1.4770    1.5480    0.0000 O   0  0
    5.0500    0.3110    0.0000 O   0  0
    0.7630    0.3110    0.0000 O   0  0
    3.6210    0.3110    0.0000 C   0  0
    2.1920   -0.5140    0.0000 C   0  0
    4.3350    0.7230    0.0000 C   0  0
    1.4770    0.7230    0.0000 C   0  0
    2.1920    0.3110    0.0000 C   0  0
    2.9060    0.7230    0.0000 C   0  0
  1  7  1  0
  2  8  1  0
  3  7  2  0
  4  8  2  0
  5  7  1  0
  5 10  1  0
  6  9  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
(E)-2-Methylglutaconic acid
2-Methylglutaconic acid

> <Source_Id>
HMDB02266
HMDB03520

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(E)-2-Methylglutaconic acid

> <Canonical_Smiles>
C\C(=C/CC(=O)O)\C(=O)O

> <MMDid>
12699

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
   -2.8830   -1.8100    0.0000 C   0  0
   -2.1690   -2.2230    0.0000 C   0  0
   -1.4540   -1.8100    0.0000 C   0  0
   -1.4540   -0.9850    0.0000 C   0  0
   -2.1690   -0.5730    0.0000 C   0  0
   -2.8830   -0.9850    0.0000 C   0  0
   -2.1690   -3.0480    0.0000 O   0  0
   -0.7400   -2.2230    0.0000 O   0  0
   -2.1690    0.2520    0.0000 C   0  0
   -1.4540    0.6650    0.0000 C   0  0
   -1.4540    1.4900    0.0000 C   0  0
   -0.7400    1.9020    0.0000 C   0  0
   -2.1690    1.9020    0.0000 O   0  0
   -0.7400    2.7270    0.0000 C   0  0
   -1.4540    3.1400    0.0000 C   0  0
   -0.0250    3.1400    0.0000 O   0  0
   -2.1690    2.7270    0.0000 C   0  0
   -2.8830    3.1400    0.0000 C   0  0
   -3.5980    2.7270    0.0000 C   0  0
   -4.3120    3.1400    0.0000 C   0  0
   -4.3120    3.9650    0.0000 C   0  0
   -3.5980    4.3770    0.0000 C   0  0
   -2.8830    3.9650    0.0000 C   0  0
   -5.0270    2.7270    0.0000 O   0  0
   -5.0270    4.3770    0.0000 O   0  0
   -0.0250   -1.8100    0.0000 C   0  0
   -5.7410    3.1400    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  8 26  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 20 24  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 24 27  1  0
M  END
> <Synonyms>
Curcumin

> <Source_Id>
HMDB02269

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Curcumin

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O

> <MMDid>
12700

> <Molecular_Formula>
C21H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.12599

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    6.6410   -7.2170    0.0000 N   0  0
    7.7210   -6.4330    0.0000 N   0  0
    7.4660   -7.2170    0.0000 C   0  0
    6.3860   -6.4330    0.0000 C   0  0
    7.0540   -5.9480    0.0000 C   0  0
    7.0540   -5.1230    0.0000 C   0  0
    7.7680   -4.7100    0.0000 C   0  0
    7.7680   -3.8850    0.0000 C   0  0
    7.0540   -3.4730    0.0000 O   0  0
    8.4830   -3.4730    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  3  1  0
  2  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
Imidazolepropionic acid

> <Source_Id>
HMDB02271

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Imidazolepropionic acid

> <Canonical_Smiles>
OC(=O)CCc1cnc[nH]1

> <MMDid>
12701

> <Molecular_Formula>
C6H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.058578

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    6.6660   -2.2890    0.0000 O   0  0
    3.8080   -1.4640    0.0000 O   0  5
    4.5220   -0.2270    0.0000 O   0  0
    7.3800   -0.2270    0.0000 O   0  5
    8.0950   -1.4640    0.0000 O   0  0
    5.2370   -2.2890    0.0000 N   0  0
    5.9510   -1.0520    0.0000 C   0  0
    5.2370   -1.4640    0.0000 C   0  0  1  0  0  0
    6.6660   -1.4640    0.0000 C   0  0
    4.5220   -1.0520    0.0000 C   0  0
    7.3800   -1.0520    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3 10  2  0
  4 11  1  0
  5 11  2  0
  8  6  1  6
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  CHG  2   2  -1   4  -1
M  END
> <Synonyms>
4-Hydroxy-L-glutamic acid

> <Source_Id>
HMDB02273

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxy-L-glutamic acid

> <Canonical_Smiles>
N[C@@H](CC(O)C(=O)[O-])C(=O)[O-]

> <MMDid>
12702

> <Molecular_Formula>
C5H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
161.031326

$$$$

  SciTegic01210910592D

 92103  0  0  1  0            999 V2000
   14.4420   -9.8080    0.0000 C   0  0
   14.4060   -8.9060    0.0000 C   0  0
   13.7250   -8.6820    0.0000 C   0  0
   13.2000   -9.3190    0.0000 N   0  0
   13.6430  -10.0150    0.0000 C   0  0
   12.2520  -11.9600    0.0000 C   0  0
   13.0510  -11.7530    0.0000 C   0  0
   13.1020  -10.9300    0.0000 C   0  0
   12.3340  -10.6280    0.0000 N   0  0
   11.8090  -11.2640    0.0000 C   0  0
    9.2580   -9.4910    0.0000 C   0  0
    9.3800  -10.3070    0.0000 C   0  0
   10.1930  -10.4430    0.0000 C   0  0
   10.5740   -9.7110    0.0000 N   0  0
    9.9960   -9.1230    0.0000 C   0  0
   10.7720  -11.0320    0.0000 C   0  0
   12.0260   -6.7710    0.0000 C   0  0
   11.2020   -6.8070    0.0000 C   0  0
   10.9810   -7.6020    0.0000 C   0  0
   11.6690   -8.0570    0.0000 N   0  0
   12.3150   -7.5430    0.0000 C   0  0
   13.2820   -7.9860    0.0000 C   0  0
   10.3360   -8.1150    0.0000 C   0  0
   14.5470   -9.1780    0.0000 Co  0  1
    8.5260   -9.1100    0.0000 C   0  0
    8.4900   -8.2860    0.0000 C   0  0
    7.7580   -7.9050    0.0000 C   0  0
    7.0620   -8.3480    0.0000 N   0  0
    7.7220   -7.0810    0.0000 O   0  0
    9.1510  -11.1000    0.0000 C   0  0
    8.5830  -10.5220    0.0000 C   0  0
    8.3710  -11.3190    0.0000 C   0  0
    8.9550  -11.9020    0.0000 O   0  0
    7.5740  -11.5340    0.0000 N   0  0
   10.3710  -11.7530    0.0000 C   0  0
   11.9500  -12.7280    0.0000 C   0  0
   11.1340  -12.8490    0.0000 C   0  0
   10.8320  -13.6170    0.0000 C   0  0
   11.3450  -14.2630    0.0000 N   0  0
   10.0160  -13.7390    0.0000 O   0  0
   13.8240   -7.3640    0.0000 C   0  0
   11.0710   -5.9920    0.0000 C   0  0
   10.4370   -6.4960    0.0000 C   0  0
   13.8900  -11.1720    0.0000 C   0  0
   13.9460   -8.3670    0.0000 C   0  0
   13.8630  -11.8980    0.0000 C   0  0
   13.3480  -12.5230    0.0000 C   0  0
   14.1630  -12.6510    0.0000 C   0  0
   14.6810  -12.0090    0.0000 O   0  0
   14.4600  -13.4200    0.0000 N   0  0
   15.0790  -10.3330    0.0000 C   0  0
   15.8510  -10.0440    0.0000 C   0  0
   15.9880   -9.2300    0.0000 O   0  0
   16.4880  -10.5690    0.0000 N   0  0
   12.4810   -6.0830    0.0000 C   0  0
   13.3050   -6.1330    0.0000 C   0  0
   13.7600   -5.4450    0.0000 C   0  0
   13.3920   -4.7070    0.0000 N   0  0
   14.5840   -5.4950    0.0000 O   0  0
   15.1880   -8.5410    0.0000 C   0  0
   15.9200   -8.9220    0.0000 C   0  0
   16.6160   -8.4790    0.0000 C   0  0
   17.3480   -8.8600    0.0000 N   0  0
   18.0430   -8.4170    0.0000 C   0  0
   18.7750   -8.7980    0.0000 C   0  0
   16.5800   -7.6550    0.0000 O   0  0
   18.5550   -9.5930    0.0000 C   0  0
   19.4710   -8.3540    0.0000 O   0  0
   20.2030   -8.7350    0.0000 P   0  0
   19.7010   -9.3900    0.0000 O   0  0
   20.7600   -9.3440    0.0000 O   0  5
   20.8990   -8.2920    0.0000 O   0  0
   21.6300   -8.6730    0.0000 C   0  0
   22.3690   -8.3050    0.0000 C   0  0
   21.7520   -9.4890    0.0000 C   0  0
   22.5660   -9.6250    0.0000 O   0  0
   22.9470   -8.8930    0.0000 C   0  0
   21.1640  -10.0670    0.0000 C   0  0
   21.3700  -10.8660    0.0000 O   0  0
   22.5050   -7.4910    0.0000 O   0  0
   23.7630   -8.7710    0.0000 N   0  0
   24.1440   -8.0400    0.0000 C   0  0
   24.9580   -8.1760    0.0000 N   0  0
   25.0800   -8.9920    0.0000 C   0  0
   24.3410   -9.3600    0.0000 C   0  0
   25.7670   -9.4470    0.0000 C   0  0
   25.7170  -10.2700    0.0000 C   0  0
   24.2910  -10.1830    0.0000 C   0  0
   24.9790  -10.6390    0.0000 C   0  0
   26.4050  -10.7260    0.0000 C   0  0
   24.9280  -11.4620    0.0000 C   0  0
   15.3590   -9.0330    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  1 51  1  0
  2  3  1  0
  2 45  1  0
  2 60  1  0
  3  4  1  0
  3 22  2  0
  4  5  1  0
  4 24  1  0
  5  8  1  0
  6  7  1  0
  6 10  1  0
  6 36  1  0
  7  8  1  0
  7 46  1  0
  7 47  1  0
  8  9  1  0
  8 44  1  0
  9 10  2  0
  9 24  1  0
 10 16  1  0
 11 12  1  0
 11 15  1  0
 11 25  1  0
 12 13  1  0
 12 30  1  0
 12 31  1  0
 13 14  1  0
 13 16  2  0
 14 15  2  0
 14 24  1  0
 15 23  1  0
 16 35  1  0
 17 18  1  0
 17 21  1  0
 17 55  1  0
 18 19  1  0
 18 42  1  0
 18 43  1  0
 19 20  1  0
 19 23  2  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 41  1  0
 24 83  1  0
 24 92  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 66  2  0
 63 64  1  0
 64 65  1  0
 65 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 69 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 74 77  1  0
 74 80  1  0
 75 76  1  0
 75 78  1  0
 76 77  1  0
 77 81  1  0
 78 79  1  0
 81 82  1  0
 81 85  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 85 88  1  0
 86 87  2  0
 87 89  1  0
 87 90  1  0
 88 89  2  0
 89 91  1  0
M  CHG  2  24   3  71  -1
M  END
> <Synonyms>
Methylcobalamin

> <Source_Id>
HMDB02274

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methylcobalamin

> <Canonical_Smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N(C3(C)C(C)(CC(=O)N)C9CCC(=O)N)[Co+3]468(C)N%10=CN(C%11OC(CO)C(OP(=O)([O-])O1)C%11O)c%12cc(C)c(C)cc%10%12)C(C)(CC(=O)N)C7CCC(=O)N)C(C)(C)C
5CCC(=O)N

> <MMDid>
12703

> <Molecular_Formula>
C63H91CoN13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1343.5889072

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    8.3330   -5.5510    0.0000 C   0  0
    8.3330   -4.7260    0.0000 C   0  0
    9.0480   -5.9640    0.0000 N   0  0
    9.0480   -4.3140    0.0000 N   0  0
    9.7620   -5.5510    0.0000 C   0  0
    9.7620   -4.7260    0.0000 C   0  0
   10.4760   -5.9640    0.0000 C   0  0
   11.1910   -5.5510    0.0000 N   0  0
   10.4760   -4.3140    0.0000 N   0  0
   11.1910   -4.7260    0.0000 C   0  0
   10.4760   -6.7890    0.0000 O   0  0
   11.9050   -4.3140    0.0000 N   0  0
    7.6190   -5.9640    0.0000 C   0  0
    6.9040   -5.5510    0.0000 C   0  0
    6.1900   -5.9640    0.0000 C   0  0
    5.4750   -5.5510    0.0000 O   0  0
    6.9040   -4.7260    0.0000 O   0  0
    7.6190   -6.7890    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1 13  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7  8  1  0
  7 11  2  0
  8 10  2  0
  9 10  1  0
 10 12  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
M  END
> <Synonyms>
7,8-Dihydroneopterin

> <Source_Id>
HMDB02275

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7,8-Dihydroneopterin

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(=N2)C(O)C(O)CO)N1

> <MMDid>
12704

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
   16.4500  -11.9690    0.0000 C   0  0  2  0  0  0
   15.7360  -12.3820    0.0000 C   0  0  1  0  0  0
   15.7360  -13.2070    0.0000 C   0  0  1  0  0  0
   16.4500  -13.6190    0.0000 O   0  0
   17.1650  -13.2070    0.0000 C   0  0  2  0  0  0
   17.1650  -12.3820    0.0000 C   0  0  1  0  0  0
   17.8790  -13.6190    0.0000 O   0  0
   17.8790  -14.4440    0.0000 C   0  0  2  0  0  0
   17.1650  -14.8570    0.0000 C   0  0  2  0  0  0
   17.1650  -15.6820    0.0000 C   0  0  2  0  0  0
   17.8790  -16.0940    0.0000 C   0  0  2  0  0  0
   18.5940  -15.6820    0.0000 O   0  0
   18.5940  -14.8570    0.0000 C   0  0  1  0  0  0
   19.3080  -14.4440    0.0000 O   0  0
   20.0230  -14.8570    0.0000 C   0  0  2  0  0  0
   20.7370  -14.4440    0.0000 C   0  0  2  0  0  0
   21.4520  -14.8570    0.0000 O   0  0
   21.4520  -15.6820    0.0000 C   0  0
   20.7370  -16.0940    0.0000 C   0  0
   20.0230  -15.6820    0.0000 C   0  0  1  0  0  0
   20.7370  -13.6190    0.0000 C   0  0
   21.4520  -13.2070    0.0000 O   0  0
   16.4500  -16.0940    0.0000 O   0  0
   17.8790  -16.9190    0.0000 C   0  0
   18.5940  -17.3320    0.0000 O   0  0
   16.4500  -14.4440    0.0000 O   0  0
   17.8790  -11.9690    0.0000 O   0  0
   16.4500  -11.1440    0.0000 O   0  0
   15.0220  -11.9690    0.0000 O   0  0
   15.0220  -13.6190    0.0000 C   0  0
   20.7370  -16.9190    0.0000 N   0  0
   19.3080  -16.0940    0.0000 O   0  0
   22.1660  -16.9190    0.0000 C   0  0
   21.4520  -17.3320    0.0000 C   0  0
   21.4520  -18.1570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 28  1  1
  2  3  1  0
  2 29  1  1
  3  4  1  0
  3 30  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  6
  6 27  1  6
  8  7  1  1
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 26  1  6
 10 11  1  0
 10 23  1  6
 11 12  1  0
 11 24  1  6
 12 13  1  0
 13 14  1  6
 15 14  1  6
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 21  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 31  1  0
 20 32  1  1
 21 22  1  0
 24 25  1  0
 31 34  1  0
 33 34  1  0
 34 35  2  0
M  END
> <Synonyms>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol

> <Source_Id>
HMDB02276

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](CO)OC=C(NC(=O)C)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
12705

> <Molecular_Formula>
C20H33NO14

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.190109

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   10.6780   -8.7770    0.0000 O   0  0
   13.3310   -9.9590    0.0000 O   0  0
   14.2330   -6.1110    0.0000 O   0  0
   10.5800   -4.7680    0.0000 O   0  0
   11.9780   -4.4710    0.0000 O   0  0
   12.0500   -8.2500    0.0000 C   0  0  2  0  0  0
   12.8040   -8.5860    0.0000 C   0  0  2  0  0  0
   11.4980   -8.8640    0.0000 C   0  0  2  0  0  0
   12.7180   -9.4070    0.0000 C   0  0  2  0  0  0
   11.9110   -9.5780    0.0000 C   0  0
   11.8790   -7.4440    0.0000 C   0  0
   13.5190   -8.1740    0.0000 C   0  0
   11.0940   -7.1890    0.0000 C   0  0
   13.5190   -7.3490    0.0000 C   0  0
   14.2330   -6.9360    0.0000 C   0  0  2  0  0  0
   14.9480   -7.3490    0.0000 C   0  0
   10.9230   -6.3820    0.0000 C   0  0
   15.6620   -6.9360    0.0000 C   0  0
   16.3760   -7.3490    0.0000 C   0  0
   11.5360   -5.8300    0.0000 C   0  0
   17.0910   -6.9360    0.0000 C   0  0
   11.3640   -5.0230    0.0000 C   0  0
   17.8050   -7.3490    0.0000 C   0  0
  8  1  1  6
  9  2  1  1
 15  3  1  1
  4 22  1  0
  5 22  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
 13 17  2  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
M  END
> <Synonyms>
2,3-dinor-6-keto-prostaglandin F1 a
LMFA03010011

> <Source_Id>
HMDB02277
LMFA03010011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2,3-dinor-6-keto-prostaglandin F1 a

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CC(=O)O

> <MMDid>
12706

> <Molecular_Formula>
C18H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.209325

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   12.9030   -9.8170    0.0000 C   0  0  1  0  0  0
   13.6180  -10.2300    0.0000 C   0  0  1  0  0  0
   12.1890  -10.2300    0.0000 O   0  0
   13.6180  -11.0550    0.0000 C   0  0  2  0  0  0
   12.1890  -11.0550    0.0000 C   0  0  1  0  0  0
   12.9030  -11.4670    0.0000 C   0  0  2  0  0  0
   14.3320   -9.8170    0.0000 O   0  0
   14.3320  -11.4670    0.0000 O   0  0
   12.9030  -12.2920    0.0000 O   0  0
   11.4740  -11.4670    0.0000 C   0  0
   11.4740  -12.2920    0.0000 O   0  0
   11.4740   -7.3420    0.0000 C   0  0
   12.1890   -7.7550    0.0000 C   0  0
   10.7600   -7.7550    0.0000 O   0  0
   12.1890   -8.5800    0.0000 C   0  0  2  0  0  0
   10.7600   -8.5800    0.0000 C   0  0  1  0  0  0
   11.4740   -8.9920    0.0000 C   0  0  1  0  0  0
   12.9030   -7.3420    0.0000 N   0  0
   12.9030   -8.9920    0.0000 O   0  0
   11.4740   -9.8170    0.0000 O   0  0
   10.0450   -8.9920    0.0000 C   0  0
   10.0450   -9.8170    0.0000 O   0  0
   12.9030   -6.5170    0.0000 C   0  0
   12.1890   -6.1050    0.0000 O   0  0
   13.6180   -6.1050    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 19  1  1
  2  4  1  0
  2  7  1  6
  3  5  1  0
  4  6  1  0
  4  8  1  1
  5  6  1  0
  5 10  1  1
  6  9  1  1
 10 11  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 13 18  1  0
 14 16  1  0
 15 17  1  0
 15 19  1  1
 16 17  1  0
 16 21  1  1
 17 20  1  6
 18 23  1  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
 2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol

> <Source_Id>
HMDB02278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
 2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol

> <Canonical_Smiles>
CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
12707

> <Molecular_Formula>
C14H23NO10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.132199

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   14.3150  -19.5100    0.0000 C   0  0
   15.0300  -19.0980    0.0000 C   0  0
   15.7440  -19.5100    0.0000 O   0  0
   15.0300  -18.2730    0.0000 C   0  0
   14.3150  -17.8600    0.0000 O   0  0
   15.7440  -17.8600    0.0000 C   0  0
   15.7440  -17.0350    0.0000 C   0  0
   16.4590  -16.6230    0.0000 N   0  0
   17.1730  -17.0350    0.0000 C   0  0
   17.8880  -16.6230    0.0000 N   0  0
   18.6020  -17.0350    0.0000 C   0  0
   19.3160  -16.6230    0.0000 N   0  0
   18.6020  -17.8600    0.0000 N   0  0
   17.8880  -18.2730    0.0000 C   0  0
   17.8880  -19.0980    0.0000 O   0  0
   17.1730  -17.8600    0.0000 C   0  0
   16.4590  -18.2730    0.0000 N   0  0
   17.1730  -18.6850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
M  END
> <Synonyms>
4a-peroxy-tetrahydrobiopterin
4alpha-hydroxy-tetrahydrobiopterin

> <Source_Id>
HMDB02281
CPD-5881

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
4a-peroxy-tetrahydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1CNC2=NC(=NC(=O)C2(O)N1)N

> <MMDid>
12708

> <Molecular_Formula>
C9H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.112405

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   16.1060  -14.4110    0.0000 C   0  0  2  0  0  0
   16.8200  -14.8230    0.0000 C   0  0  1  0  0  0
   16.8200  -15.6480    0.0000 C   0  0  2  0  0  0
   16.1060  -16.0610    0.0000 C   0  0  1  0  0  0
   15.3910  -15.6480    0.0000 O   0  0
   15.3910  -14.8230    0.0000 C   0  0  2  0  0  0
   14.6770  -14.4110    0.0000 C   0  0
   14.6770  -13.5860    0.0000 O   0  0
   16.1060  -13.5860    0.0000 O   0  0
   17.5350  -14.4110    0.0000 O   0  0
   16.1060  -16.8860    0.0000 O   0  0
   15.3910  -17.2980    0.0000 C   0  0  2  0  0  0
   15.3910  -18.1230    0.0000 C   0  0  2  0  0  0
   14.6770  -18.5360    0.0000 O   0  0
   13.9620  -18.1230    0.0000 C   0  0
   13.9620  -17.2980    0.0000 C   0  0
   14.6770  -16.8860    0.0000 C   0  0  1  0  0  0
   13.2480  -16.8860    0.0000 N   0  0
   14.6770  -16.0610    0.0000 O   0  0
   16.1060  -18.5360    0.0000 C   0  0
   16.1060  -19.3610    0.0000 O   0  0
   12.5330  -17.2980    0.0000 C   0  0
   12.5330  -18.1230    0.0000 C   0  0
   11.8190  -16.8860    0.0000 O   0  0
   17.5350  -16.0610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  9  1  6
  2  3  1  0
  2 10  1  6
  3  4  1  0
  3 25  1  1
  4  5  1  0
  4 11  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
 12 11  1  6
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 20  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  1
 18 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol

> <Source_Id>
HMDB02282

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol

> <Canonical_Smiles>
CC(=O)NC1=CO[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

> <MMDid>
12709

> <Molecular_Formula>
C14H23NO10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.132199

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   17.0950   -6.4020    0.0000 O   0  0
   17.6990   -1.4520    0.0000 O   0  0
   18.4130   -2.6890    0.0000 O   0  0
   16.6820   -7.1160    0.0000 C   0  0  2  0  0  0
   16.2700   -6.4020    0.0000 C   0  0  1  0  0  0
   16.6820   -7.9410    0.0000 C   0  0
   15.5560   -5.9890    0.0000 C   0  0
   17.3970   -8.3540    0.0000 C   0  0
   17.3970   -9.1780    0.0000 C   0  0
   14.8410   -6.4020    0.0000 C   0  0
   18.1110   -9.5910    0.0000 C   0  0
   14.1260   -5.9890    0.0000 C   0  0
   18.1110  -10.4160    0.0000 C   0  0
   14.1260   -5.1640    0.0000 C   0  0
   13.4120   -4.7520    0.0000 C   0  0
   13.4120   -3.9260    0.0000 C   0  0
   14.1260   -3.5140    0.0000 C   0  0
   15.5560   -2.6890    0.0000 C   0  0
   16.2700   -2.2760    0.0000 C   0  0
   14.1260   -2.6890    0.0000 C   0  0
   14.8410   -2.2760    0.0000 C   0  0
   16.9840   -2.6890    0.0000 C   0  0
   17.6990   -2.2760    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2 23  1  0
  3 23  2  0
  4  5  1  0
  4  6  1  1
  5  7  1  1
  6  8  1  0
  7 10  1  0
  8  9  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  1  0
 18 19  1  0
 18 21  1  0
 19 22  1  0
 20 21  2  0
 22 23  1  0
M  END
> <Synonyms>
14R,15S-EpETrE
LMFA03080001

> <Source_Id>
HMDB02283
LMFA03080001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
14R,15S-EpETrE

> <Canonical_Smiles>
CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
12710

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.8380   -1.9050    0.0000 N   0  0
    5.1240   -1.4920    0.0000 C   0  0
    4.4090   -1.9050    0.0000 C   0  0
    3.6950   -1.4920    0.0000 C   0  0
    2.9800   -1.9050    0.0000 C   0  0
    2.2660   -1.4920    0.0000 C   0  0
    1.5510   -1.9050    0.0000 N   0  0
    6.5530   -1.4920    0.0000 C   0  0
    6.5530   -0.6670    0.0000 O   0  0
    7.2670   -1.9050    0.0000 C   0  0
  1  2  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
N-Acetylcadaverine

> <Source_Id>
HMDB02284

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylcadaverine

> <Canonical_Smiles>
CC(=O)NCCCCCN

> <MMDid>
12711

> <Molecular_Formula>
C7H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.126263

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   -0.2360   -0.7510    0.0000 N   0  0
   -0.7210   -0.0830    0.0000 C   0  0
   -0.2360    0.5840    0.0000 C   0  0
    0.5480    0.3290    0.0000 C   0  0
    1.2630    0.7420    0.0000 C   0  0
    1.9770    0.3290    0.0000 C   0  0
    1.9770   -0.4960    0.0000 C   0  0
    1.2630   -0.9080    0.0000 C   0  0
    0.5480   -0.4960    0.0000 C   0  0
   -1.5460   -0.0830    0.0000 C   0  0
   -1.9590    0.6310    0.0000 O   0  0
   -1.9590   -0.7980    0.0000 O   0  0
  1  2  1  0
  1  9  1  0
  2  3  2  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
2-Indolecarboxylic acid

> <Source_Id>
HMDB02285

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Indolecarboxylic acid

> <Canonical_Smiles>
OC(=O)c1cc2ccccc2[nH]1

> <MMDid>
12712

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910592D

  7  7  0  0  1  0            999 V2000
    9.4590   -5.7520    0.0000 C   0  0
    9.7140   -6.5370    0.0000 S   0  0
   10.1270   -5.2680    0.0000 C   0  0
   10.5390   -6.5370    0.0000 C   0  0
   10.7940   -5.7520    0.0000 C   0  0
    8.6750   -5.4980    0.0000 O   0  0
   10.1270   -4.4420    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  6  2  0
  2  4  1  0
  3  5  1  0
  3  7  1  0
  4  5  1  0
M  END
> <Synonyms>
Homocysteine thiolactone

> <Source_Id>
HMDB02287

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homocysteine thiolactone

> <Canonical_Smiles>
NC1CCSC1=O

> <MMDid>
12713

> <Molecular_Formula>
C4H7NOS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.024835

$$$$

  SciTegic01210910592D

 63 65  0  0  1  0            999 V2000
   -6.9700   -1.7230    0.0000 C   0  0
   -6.9220   -0.8990    0.0000 C   0  0
   -7.6120   -0.4460    0.0000 C   0  0
   -7.5640    0.3780    0.0000 C   0  0
   -8.2540    0.8310    0.0000 C   0  0
   -8.9910    0.4600    0.0000 C   0  0
   -9.6800    0.9130    0.0000 C   0  0
   -9.6330    1.7370    0.0000 C   0  0
  -10.3220    2.1900    0.0000 C   0  0
  -10.2740    3.0130    0.0000 C   0  0
   -9.5380    3.3840    0.0000 C   0  0
   -8.8480    2.9310    0.0000 C   0  0
   -8.1110    3.3020    0.0000 C   0  0
   -7.4210    2.8480    0.0000 C   0  0
   -7.4690    2.0250    0.0000 O   0  0
   -6.6840    3.2190    0.0000 S   0  0
   -5.9950    2.7660    0.0000 C   0  0
   -5.2580    3.1370    0.0000 C   0  0
   -4.5680    2.6840    0.0000 N   0  0
   -3.8310    3.0540    0.0000 C   0  0
   -3.7840    3.8780    0.0000 O   0  0
   -3.1420    2.6010    0.0000 C   0  0
   -2.4050    2.9720    0.0000 C   0  0
   -1.7150    2.5190    0.0000 N   0  0
   -0.9780    2.8900    0.0000 C   0  0
   -0.9300    3.7130    0.0000 O   0  0
   -0.2890    2.4370    0.0000 C   0  0
   -0.3360    1.6130    0.0000 O   0  0
    0.4480    2.8070    0.0000 C   0  0
    0.0780    3.5440    0.0000 C   0  0
    0.8190    2.0700    0.0000 C   0  0
    1.1860    3.1780    0.0000 C   0  0
    1.8750    2.7250    0.0000 O   0  0
    2.6120    3.0960    0.0000 P   0  0
    2.2420    3.8330    0.0000 O   0  0
    2.9830    2.3580    0.0000 O   0  0
    3.3490    3.4660    0.0000 O   0  0
    4.0390    3.0130    0.0000 P   0  0
    3.5860    2.3240    0.0000 O   0  0
    4.4920    3.7030    0.0000 O   0  0
    4.7280    2.5600    0.0000 O   0  0
    5.4650    2.9310    0.0000 C   0  0
    6.1550    2.4780    0.0000 C   0  0
    6.9260    2.7690    0.0000 O   0  0
    7.4420    2.1260    0.0000 C   0  0
    6.9890    1.4360    0.0000 C   0  0
    7.2810    0.6640    0.0000 O   0  0
    6.1940    1.6540    0.0000 C   0  0
    5.5500    1.1380    0.0000 O   0  0
    4.7810    1.4380    0.0000 P   0  0
    5.0810    2.2060    0.0000 O   0  0
    4.4810    0.6690    0.0000 O   0  0
    4.0120    1.7380    0.0000 O   0  0
    8.2660    2.1640    0.0000 N   0  0
    8.7820    1.5200    0.0000 C   0  0
    9.5540    1.8120    0.0000 N   0  0
    9.5150    2.6360    0.0000 C   0  0
    8.7190    2.8540    0.0000 C   0  0
    8.5100    3.6520    0.0000 N   0  0
    9.0970    4.2320    0.0000 C   0  0
    9.8920    4.0140    0.0000 N   0  0
   10.1020    3.2160    0.0000 C   0  0
   10.8970    2.9990    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 48  1  0
 44 45  1  0
 45 46  1  0
 45 54  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 54 55  1  0
 54 58  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 62  2  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
5-cis-8-cis-Tetradecadienoyl-CoA

> <Source_Id>
HMDB02288

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-cis-8-cis-Tetradecadienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12714

> <Molecular_Formula>
C35H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.28228

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
    6.1980  -17.5770    0.0000 C   0  0
    6.9380  -17.2110    0.0000 C   0  0
    7.6240  -17.6680    0.0000 C   0  0
    7.5720  -18.4920    0.0000 O   0  0
   22.3120  -19.9460    0.0000 N   0  0
   22.0260  -19.1730    0.0000 C   0  0  1  0  0  0
   23.1070  -20.1690    0.0000 C   0  0
   23.1400  -20.9940    0.0000 C   0  0
   22.4830  -18.4860    0.0000 C   0  0  1  0  0  0
   21.9710  -17.8390    0.0000 C   0  0  1  0  0  0
   22.3660  -21.2800    0.0000 N   0  0
   21.8550  -20.6330    0.0000 C   0  0
   21.2310  -18.9500    0.0000 O   0  0
   21.1980  -18.1260    0.0000 C   0  0  2  0  0  0
   23.8710  -21.3770    0.0000 C   0  0
   23.8040  -19.7280    0.0000 N   0  0
   22.1940  -17.0450    0.0000 O   0  0
   24.5680  -20.9360    0.0000 N   0  0
   20.5110  -17.6680    0.0000 C   0  0
   24.5340  -20.1110    0.0000 C   0  0
   19.7720  -18.0340    0.0000 O   0  0
   23.3070  -18.4530    0.0000 O   0  0
   23.9040  -22.2010    0.0000 N   0  0
   22.9940  -16.8410    0.0000 P   0  0
   23.1980  -17.6400    0.0000 O   0  0
   22.7890  -16.0410    0.0000 O   0  0
   23.7930  -16.6360    0.0000 O   0  0
   19.0850  -17.5770    0.0000 P   0  0
   18.3990  -17.1200    0.0000 O   0  0
   18.6280  -18.2640    0.0000 O   0  0
   19.5430  -16.8900    0.0000 O   0  0
   17.6590  -17.4850    0.0000 P   0  0
   16.9200  -17.8510    0.0000 O   0  0
   17.2930  -16.7460    0.0000 O   0  0
   18.0250  -18.2250    0.0000 O   0  0
    9.0500  -17.7600    0.0000 C   0  0
    9.7900  -17.3940    0.0000 C   0  0
   10.4760  -17.8510    0.0000 N   0  0
   11.2160  -17.4850    0.0000 C   0  0
   11.9020  -17.9430    0.0000 C   0  0
   12.6420  -17.5770    0.0000 C   0  0
   13.3280  -18.0340    0.0000 N   0  0
   14.0680  -17.6680    0.0000 C   0  0
   14.7540  -18.1260    0.0000 C   0  0
   15.4940  -17.7600    0.0000 C   0  0
   16.2330  -17.3940    0.0000 C   0  0
   15.1280  -17.0200    0.0000 C   0  0
   15.8600  -18.4990    0.0000 C   0  0
   14.7020  -18.9490    0.0000 O   0  0
   14.1210  -16.8450    0.0000 O   0  0
   11.2680  -16.6620    0.0000 O   0  0
    8.3640  -17.3020    0.0000 S   0  0
    5.5120  -17.1200    0.0000 C   0  0
    4.7720  -17.4850    0.0000 C   0  0
    4.0860  -17.0280    0.0000 C   0  0
    3.3460  -17.3940    0.0000 C   0  0
    2.6600  -16.9360    0.0000 C   0  0
  1  2  2  0
  1 53  1  0
  2  3  1  0
  3  4  2  0
  3 52  1  0
  6  5  1  6
  5  7  1  0
  5 12  1  0
  6  9  1  0
  6 13  1  0
  7  8  2  0
  7 16  1  0
  8 11  1  0
  8 15  1  0
  9 10  1  0
  9 22  1  1
 10 14  1  0
 10 17  1  1
 11 12  2  0
 13 14  1  0
 14 19  1  6
 15 18  2  0
 15 23  1  0
 16 20  2  0
 17 24  1  0
 18 20  1  0
 19 21  1  0
 21 28  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 33 46  1  0
 36 37  1  0
 36 52  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 51  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 50  2  0
 44 45  1  0
 44 49  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
2-trans,4-trans-Octadienoyl-CoA

> <Source_Id>
HMDB02289

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-trans,4-trans-Octadienoyl-CoA

> <Canonical_Smiles>
CCC\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12715

> <Molecular_Formula>
C29H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.18838

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 As  0  0
M  END
> <Synonyms>
Arsenic

> <Source_Id>
HMDB02290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Arsenic

> <Canonical_Smiles>
[AsH3]

> <MMDid>
12716

> <Molecular_Formula>
AsH3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.9450714

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   14.1160   -2.0040    0.0000 O   0  0
   11.9720   -1.5910    0.0000 O   0  0
   16.9730   -4.4790    0.0000 O   0  0
   19.1170   -3.2410    0.0000 O   0  0
   19.8310   -4.4790    0.0000 O   0  0
   13.4010   -1.5910    0.0000 C   0  0  2  0  0  0
   12.6870   -2.0040    0.0000 C   0  0
   13.4010   -0.7660    0.0000 C   0  0
   14.1160   -0.3540    0.0000 C   0  0
   12.6870   -2.8290    0.0000 C   0  0
   14.8300   -0.7660    0.0000 C   0  0
   16.2590   -3.2410    0.0000 C   0  0
   16.2590   -4.0660    0.0000 C   0  0  2  0  0  0
   14.8300   -1.5910    0.0000 C   0  0
   13.4010   -3.2410    0.0000 C   0  0
   16.9730   -2.8290    0.0000 C   0  0
   17.6880   -4.0660    0.0000 C   0  0
   17.6880   -3.2410    0.0000 C   0  0
   15.5440   -4.4790    0.0000 C   0  0
   18.4020   -4.4790    0.0000 C   0  0
   15.5440   -2.0040    0.0000 C   0  0
   13.4010   -4.0660    0.0000 C   0  0
   15.5440   -5.3040    0.0000 C   0  0
   14.1160   -4.4790    0.0000 C   0  0
   14.8300   -5.7160    0.0000 C   0  0
   19.1170   -4.0660    0.0000 C   0  0
   14.1160   -5.3040    0.0000 C   0  0
  6  1  1  6
  2  7  1  0
 13  3  1  1
  4 26  1  0
  5 26  2  0
  6  7  1  0
  6  8  1  0
  7 10  1  0
  8  9  1  0
  9 11  2  0
 10 15  2  0
 11 14  1  0
 12 13  1  0
 12 16  1  0
 13 19  1  0
 14 21  1  0
 15 22  1  0
 16 18  2  0
 17 18  1  0
 17 20  1  0
 19 23  2  0
 20 26  1  0
 22 24  2  0
 23 25  1  0
 24 27  1  0
 25 27  2  0
M  END
> <Synonyms>
Resolvin D2
LMFA04000007

> <Source_Id>
HMDB02294
LMFA04000007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Resolvin D2

> <Canonical_Smiles>
CC\C=C/C[C@H](O)C(O)\C=C\C=C\C=C/C=C/[C@H](O)C\C=C/CCC(=O)O

> <MMDid>
12717

> <Molecular_Formula>
C22H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.224975

$$$$

  SciTegic01210910592D

 73 77  0  0  1  0            999 V2000
    6.3980   -8.2960    0.0000 C   0  0  1  0  0  0
    7.1120   -7.8830    0.0000 C   0  0  2  0  0  0
    7.8270   -8.2960    0.0000 C   0  0  2  0  0  0
    7.8270   -9.1210    0.0000 O   0  0
    7.1120   -9.5330    0.0000 C   0  0  2  0  0  0
    6.3980   -9.1210    0.0000 C   0  0  2  0  0  0
    5.6830   -9.5330    0.0000 O   0  0
    5.6830   -7.8830    0.0000 O   0  0
    7.1120   -7.0580    0.0000 O   0  0
    8.5410   -7.8830    0.0000 C   0  0
    9.2560   -8.2960    0.0000 O   0  0
    7.1120  -10.3580    0.0000 O   0  0
    7.8270  -10.7710    0.0000 C   0  0
    8.5410  -10.3580    0.0000 C   0  0  1  0  0  0
    9.2560  -10.7710    0.0000 C   0  0  2  0  0  0
    9.2560  -11.5960    0.0000 C   0  0  1  0  0  0
    8.5410  -12.0080    0.0000 O   0  0
    7.8270  -11.5960    0.0000 C   0  0  2  0  0  0
    7.1120  -12.0080    0.0000 C   0  0
    6.3980  -11.5960    0.0000 O   0  0
    8.5410   -9.5330    0.0000 O   0  0
    9.9700  -10.3580    0.0000 N   0  0
    9.9700  -12.0080    0.0000 O   0  0
   10.6850  -11.5960    0.0000 C   0  0
   11.3990  -12.0080    0.0000 C   0  0
   12.1140  -11.5960    0.0000 O   0  0
   12.8280  -12.0080    0.0000 C   0  0  2  0  0  0
   12.8280  -12.8330    0.0000 C   0  0  1  0  0  0
   12.1140  -13.2460    0.0000 C   0  0  2  0  0  0
   11.3990  -12.8330    0.0000 C   0  0  1  0  0  0
   10.6850  -13.2460    0.0000 O   0  0
   12.1140  -14.0710    0.0000 O   0  0
   12.8280  -14.4830    0.0000 C   0  0  2  0  0  0
   13.5420  -13.2460    0.0000 O   0  0
   13.5420  -11.5960    0.0000 O   0  0
   13.5420  -10.7710    0.0000 C   0  0  2  0  0  0
   12.8280  -10.3580    0.0000 C   0  0  2  0  0  0
   14.2570  -10.3580    0.0000 C   0  0  1  0  0  0
   14.9710  -10.7710    0.0000 C   0  0  2  0  0  0
   14.2570   -9.5330    0.0000 O   0  0
   15.6860  -10.3580    0.0000 C   0  0
   14.9710  -11.5960    0.0000 O   0  0
   12.8280   -9.5330    0.0000 O   0  0
   12.1140  -10.7710    0.0000 C   0  0
   11.3990  -10.3580    0.0000 O   0  0
   13.5420  -14.0710    0.0000 O   0  0
   14.2570  -14.4830    0.0000 C   0  0  1  0  0  0
   14.2570  -15.3080    0.0000 C   0  0  2  0  0  0
   13.5420  -15.7210    0.0000 C   0  0  1  0  0  0
   12.8280  -15.3080    0.0000 C   0  0  1  0  0  0
   12.1140  -15.7210    0.0000 N   0  0
   14.9710  -15.7210    0.0000 O   0  0
   14.9710  -14.0710    0.0000 C   0  0
   15.6860  -14.4830    0.0000 O   0  0
   13.5420  -16.5460    0.0000 O   0  0
   14.2570  -16.9580    0.0000 C   0  0  2  0  0  0
   14.9710  -16.5460    0.0000 O   0  0
   15.6860  -16.9580    0.0000 C   0  0  1  0  0  0
   15.6860  -17.7830    0.0000 C   0  0  1  0  0  0
   14.9710  -18.1960    0.0000 C   0  0  1  0  0  0
   14.2570  -17.7830    0.0000 C   0  0  1  0  0  0
   13.5420  -18.1960    0.0000 O   0  0
   14.9710  -19.0210    0.0000 O   0  0
   16.4000  -18.1960    0.0000 O   0  0
   16.4000  -16.5460    0.0000 C   0  0
   17.1150  -16.9580    0.0000 O   0  0
    9.2560   -9.1210    0.0000 C   0  0
    9.9700   -9.5330    0.0000 C   0  0
   10.6850   -9.1210    0.0000 O   0  0
   16.4000  -10.7710    0.0000 O   0  0
   11.3990  -16.9580    0.0000 C   0  0
   12.1140  -16.5460    0.0000 C   0  0
   12.8280  -16.9580    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  1
  2  3  1  0
  2  9  1  1
  3  4  1  0
  3 10  1  1
  4  5  1  0
  5  6  1  0
  5 12  1  1
  6  7  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 21  1  6
 15 16  1  0
 15 22  1  1
 16 17  1  0
 16 23  1  6
 17 18  1  0
 18 19  1  6
 19 20  1  0
 22 68  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 27 35  1  1
 28 29  1  0
 28 34  1  6
 29 30  1  0
 29 32  1  1
 30 31  1  1
 33 32  1  6
 33 46  1  0
 33 50  1  0
 36 35  1  6
 36 37  1  0
 36 38  1  0
 37 43  1  1
 37 44  1  0
 38 39  1  0
 38 40  1  6
 39 41  1  0
 39 42  1  6
 41 70  2  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 47 53  1  6
 48 49  1  0
 48 52  1  1
 49 50  1  0
 49 55  1  6
 50 51  1  1
 51 72  1  0
 53 54  1  0
 56 55  1  6
 56 57  1  0
 56 61  1  0
 57 58  1  0
 58 59  1  0
 58 65  1  6
 59 60  1  0
 59 64  1  6
 60 61  1  0
 60 63  1  6
 61 62  1  1
 65 66  1  0
 67 68  1  0
 68 69  2  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->3(or 1->6)]-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyran
osyl-[1->6(or 1->3)]]-O-b-D-galactopyranosyl-(1->4)-D-G
p-Lacto-N-hexaose

> <Source_Id>
HMDB02295
HMDB06628

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->3(or 1->6)]-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyran
osyl-[1->6(or 1->3)]]-O-b-D-galactopyranosyl-(1->4)-D-G

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCC3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO
)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O

> <MMDid>
12718

> <Molecular_Formula>
C40H68N2O31

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.380613

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   -7.4440    0.6950    0.0000 C   0  0
   -6.7300    0.2830    0.0000 C   0  0
   -6.7300   -0.5420    0.0000 C   0  0
   -6.0150    0.6950    0.0000 C   0  0
   -5.3010    0.2830    0.0000 C   0  0
   -4.5860    0.6950    0.0000 C   0  0
   -3.8720    0.2830    0.0000 C   0  0
   -3.8720   -0.5420    0.0000 C   0  0
   -3.1570    0.6950    0.0000 C   0  0
   -3.1570   -0.9550    0.0000 C   0  0
   -3.1570   -1.7800    0.0000 C   0  0
   -2.4430   -2.1920    0.0000 C   0  0
   -2.4430   -3.0170    0.0000 C   0  0
   -1.7280   -1.7800    0.0000 C   0  0
   -1.7280   -3.4300    0.0000 C   0  0
   -1.7280   -4.2550    0.0000 C   0  0
   -1.0140   -4.6670    0.0000 C   0  0
   -1.0140   -5.4920    0.0000 C   0  0
   -0.3000   -4.2550    0.0000 C   0  0
   -0.3000   -5.9050    0.0000 C   0  0
    0.4150   -5.4920    0.0000 C   0  0
    0.4150   -4.6670    0.0000 C   0  0
    1.1290   -4.2550    0.0000 C   0  0
    1.8440   -4.6670    0.0000 C   0  0
    1.1290   -3.4300    0.0000 C   0  0
    2.5580   -4.2550    0.0000 C   0  0
    3.2730   -4.6670    0.0000 C   0  0
    3.9870   -4.2550    0.0000 C   0  0
    4.7020   -4.6670    0.0000 C   0  0
    3.9870   -3.4300    0.0000 C   0  0
    5.4160   -4.2550    0.0000 C   0  0
    6.1310   -4.6670    0.0000 C   0  0
    6.8450   -4.2550    0.0000 C   0  0
    7.5600   -4.6670    0.0000 C   0  0
    6.8450   -3.4300    0.0000 C   0  0
    8.2740   -4.2550    0.0000 C   0  0
    8.9890   -4.6670    0.0000 C   0  0
    9.7030   -4.2550    0.0000 C   0  0
   10.4180   -4.6670    0.0000 C   0  0
    9.7030   -3.4300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
cis-y,y-Carotene

> <Source_Id>
HMDB02297

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-y,y-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C/C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
12719

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    3.2540    2.0620    0.0000 O   0  0
    4.6130    2.5040    0.0000 O   0  0
    4.0190   -1.6270    0.0000 N   0  0
    4.3160    1.1060    0.0000 C   0  0
    3.7640    0.4930    0.0000 C   0  0
    4.0610    1.8910    0.0000 C   0  0
    4.8040   -1.3720    0.0000 C   0  0
    4.0190   -0.2920    0.0000 C   0  0
    4.8040   -0.5470    0.0000 C   0  0
    3.5340   -0.9590    0.0000 C   0  0
    5.5180   -1.7840    0.0000 C   0  0
    5.5180   -0.1340    0.0000 C   0  0
    6.2330   -1.3720    0.0000 C   0  0
    6.2330   -0.5470    0.0000 C   0  0
  1  6  1  0
  2  6  2  0
  3  7  1  0
  3 10  1  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  7  9  2  0
  7 11  1  0
  8  9  1  0
  8 10  2  0
  9 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Synonyms>
3-Indolepropionic acid
Indolylpropionic Acid

> <Source_Id>
HMDB02302
DB02758

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
3-Indolepropionic acid

> <Canonical_Smiles>
OC(=O)CCc1c[nH]c2ccccc12

> <MMDid>
12720

> <Molecular_Formula>
C11H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.078979

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
    8.0340   -0.0300    0.0000 O   0  0
   10.1780    4.5080    0.0000 O   0  0
   10.8920   -0.0300    0.0000 O   0  0
   13.7500    0.7950    0.0000 O   0  0
   11.6070    1.2080    0.0000 N   0  0
    8.7490    1.2080    0.0000 C   0  0
    9.4630    0.7950    0.0000 C   0  0
    8.7490    6.9820    0.0000 C   0  0
    8.0340    7.3950    0.0000 C   0  0
    8.0340    0.7950    0.0000 C   0  0  1  0  0  0
   10.1780    1.2080    0.0000 C   0  0
    9.4630    7.3950    0.0000 C   0  0
    7.3200    6.9820    0.0000 C   0  0
   10.1780    6.9820    0.0000 C   0  0
   10.8920    0.7950    0.0000 C   0  0
    7.3200    1.2080    0.0000 C   0  0
    9.4630    5.7450    0.0000 C   0  0
    6.6050    7.3950    0.0000 C   0  0
   10.1780    6.1580    0.0000 C   0  0
    9.4630    4.9200    0.0000 C   0  0  2  0  0  0
   12.3210    0.7950    0.0000 C   0  0
    7.3200    2.0330    0.0000 C   0  0
    8.7490    4.5080    0.0000 C   0  0
    8.0340    2.4450    0.0000 C   0  0
   13.0360    1.2080    0.0000 C   0  0
    8.7490    3.6820    0.0000 C   0  0
    8.0340    3.2700    0.0000 C   0  0
 10  1  1  6
 20  2  1  1
  3 15  2  0
  4 25  1  0
  5 15  1  0
  5 21  1  0
  6  7  1  0
  6 10  1  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  9 13  1  0
 10 16  1  0
 11 15  1  0
 12 14  1  0
 13 18  1  0
 14 19  2  0
 16 22  2  0
 17 19  1  0
 17 20  1  0
 20 23  1  0
 21 25  1  0
 22 24  1  0
 23 26  2  0
 24 27  2  0
 26 27  1  0
M  END
> <Synonyms>
Leukotriene B4 ethanolamide
LMFA03020012

> <Source_Id>
HMDB02304
LMFA03020012

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene B4 ethanolamide

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)NCCO

> <MMDid>
12721

> <Molecular_Formula>
C22H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.272259

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
    7.5460   -1.7940    0.0000 P   0  0
    6.0100    0.2400    0.0000 O   0  0
    4.4450   -1.2120    0.0000 O   0  0
    3.8910    0.4940    0.0000 O   0  0
    7.0600   -1.1260    0.0000 O   0  0
    8.2130   -1.3090    0.0000 O   0  0
    8.0300   -2.4610    0.0000 O   0  0
    6.8780   -2.2790    0.0000 O   0  0
    1.7700    1.9620    0.0000 O   0  0
    5.3430    1.5500    0.0000 N   0  0
    4.6280    2.7870    0.0000 N   0  0
    3.1990    1.9620    0.0000 N   0  0
    4.9300   -0.5450    0.0000 C   0  0
    5.7550   -0.5450    0.0000 C   0  0
    4.6750    0.2400    0.0000 C   0  0
    5.3430    0.7240    0.0000 C   0  0
    6.2400   -1.2120    0.0000 C   0  0
    4.6280    1.9620    0.0000 C   0  0
    3.9140    1.5500    0.0000 C   0  0
    2.4850    1.5500    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  2 14  1  0
  2 16  1  0
  3 13  1  0
  4 15  1  0
  5 17  1  0
  9 20  2  0
 10 16  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 14  1  0
 13 15  1  0
 14 17  1  0
 15 16  1  0
 18 19  1  0
M  END
> <Synonyms>
5'-phosphoribosyl-a-N-formylglycineamidine

> <Source_Id>
HMDB02305

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5'-phosphoribosyl-a-N-formylglycineamidine

> <Canonical_Smiles>
N\C(=N\C1OC(COP(=O)(O)O)C(O)C1O)\CNC=O

> <MMDid>
12722

> <Molecular_Formula>
C8H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.067504

$$$$

  SciTegic01210910592D

 92 97  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2
   13.8380   -1.7410    0.0000 P   0  0
   13.0720   -2.0470    0.0000 O   0  0
   14.6040   -1.4340    0.0000 O   0  0
   15.8030   -0.3120    0.0000 O   0  0
   14.5350   -3.2280    0.0000 O   0  0
    0.0000   -9.1070    0.0000 O   0  0
   16.5050   -2.4060    0.0000 O   0  0
   14.1440   -2.5070    0.0000 O   0  0
   10.1260   -2.4550    0.0000 O   0  0
    9.6430    5.0020    0.0000 O   0  0
    4.2600   -3.4030    0.0000 O   0  0
    2.2840    3.7890    0.0000 O   0  0
   10.5610    2.3320    0.0000 O   0  0
    4.8430    4.9810    0.0000 O   0  0
   10.9000    0.0800    0.0000 O   0  0
   13.5320   -0.9750    0.0000 O   0  5
   11.0090   -1.3320    0.0000 N   0  0
   10.9250    4.3710    0.0000 N   0  0
    2.8740   -3.0520    0.0000 N   0  0
    2.7780    5.1300    0.0000 N   0  0
   10.8030    0.9240    0.0000 N   0  0
    6.2180    5.3690    0.0000 N   0  0
    9.7770    0.9640    0.0000 N   0  0
   16.2190   -3.8480    0.0000 N   0  0
    7.6190    1.8250    0.0000 N   0  0
    5.6550    2.1080    0.0000 N   0  0
    5.5790    0.1260    0.0000 N   0  0
    7.5580    0.2570    0.0000 N   0  5
   16.9610   -4.9580    0.0000 N   0  0
   12.4240   -1.5370    0.0000 C   0  0  1  0  0  0
   11.6580   -1.8430    0.0000 C   0  0
    8.8290   -1.4340    0.0000 C   0  0
   16.3310   -0.9460    0.0000 C   0  0
    8.9140    3.5220    0.0000 C   0  0
    4.6650   -1.8030    0.0000 C   0  0
    3.8320    3.2190    0.0000 C   0  0
    9.5950   -1.1280    0.0000 C   0  0
    9.7380    3.5760    0.0000 C   0  0
    3.8710   -2.0280    0.0000 C   0  0
    3.6920    4.0320    0.0000 C   0  0
    9.4620    1.4180    0.0000 C   0  0
    5.8680    3.9840    0.0000 C   0  0
    9.5730   -0.4510    0.0000 C   0  0
   12.5420   -0.7200    0.0000 C   0  0
    9.1250    1.1540    0.0000 C   0  0
    9.6200    2.5110    0.0000 C   0  0
    4.7640    4.0270    0.0000 C   0  0
    3.7640   -0.9610    0.0000 C   0  0
    3.6910    0.1410    0.0000 C   0  0
    7.7410   -1.6220    0.0000 C   0  0
    7.1370    3.8190    0.0000 C   0  0
    6.4650   -1.7240    0.0000 C   0  0
   13.6980   -5.3460    0.0000 C   0  0
   14.6150   -6.7170    0.0000 C   0  0
    8.3590    1.4600    0.0000 C   0  0  2  0  0  0
    8.9350    2.0520    0.0000 C   0  0  2  0  0  0
    5.2920    3.3930    0.0000 C   0  0  1  0  0  0
    4.3390   -0.3700    0.0000 C   0  0
    8.1810   -0.9240    0.0000 C   0  0  2  0  0  0
   15.9950   -3.0540    0.0000 C   0  0  2  0  0  0
   16.0460   -1.7200    0.0000 C   0  0  2  0  0  0
   15.2200   -2.7690    0.0000 C   0  0  1  0  0  0
   15.2520   -1.9450    0.0000 C   0  0  2  0  0  0
    8.3720    0.3970    0.0000 C   0  0  1  0  0  0
    8.7560   -0.3330    0.0000 C   0  0  2  0  0  0
    8.5500    2.7820    0.0000 C   0  0  1  0  0  0
    4.8670   -1.0040    0.0000 C   0  0  1  0  0  0
    4.6070    2.9340    0.0000 C   0  0  1  0  0  0
   10.2430   -1.6390    0.0000 C   0  0
   10.1020    4.3160    0.0000 C   0  0
    3.6680   -2.8280    0.0000 C   0  0
    2.9180    4.3170    0.0000 C   0  0
   10.2760    1.5580    0.0000 C   0  0
    5.6430    4.7780    0.0000 C   0  0
   10.0830    0.1980    0.0000 C   0  0
    7.7370    2.6410    0.0000 C   0  0
    5.6330   -0.6970    0.0000 C   0  0
    4.8310    2.1400    0.0000 C   0  0
    5.9400    2.8820    0.0000 C   0  0
    4.7790    0.3280    0.0000 C   0  0
    7.4410   -0.5600    0.0000 C   0  0
    6.9970    3.0060    0.0000 C   0  0
    6.4330   -0.9000    0.0000 C   0  0
    4.5460    1.3660    0.0000 C   0  0
   15.7090   -4.4960    0.0000 C   0  0
   16.1680   -5.1820    0.0000 C   0  0
   14.5210   -5.2910    0.0000 C   0  0
   14.9800   -5.9770    0.0000 C   0  0
   16.9930   -4.1330    0.0000 C   0  0
   14.8860   -4.5510    0.0000 C   0  0
   15.8030   -5.9220    0.0000 C   0  0
  2  3  1  0
  2  4  1  0
  2  9  2  0
  2 17  1  0
  3 31  1  0
 64  4  1  6
  5 34  1  0
 63  6  1  6
  8 61  1  0
  8 62  1  0
 10 70  2  0
 11 71  2  0
 12 72  2  0
 13 73  2  0
 14 74  2  0
 15 75  2  0
 16 76  2  0
 18 32  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 61 25  1  6
 25 86  1  0
 25 90  1  0
 26 56  1  0
 26 77  2  0
 27 79  2  0
 27 80  1  0
 28 78  2  0
 28 81  1  0
 65 29  1  1
 29 82  1  0
 30 87  1  0
 30 90  2  0
 31 32  1  0
 31 45  1  1
 33 38  1  0
 60 33  1  1
 62 34  1  1
 35 39  1  0
 67 35  1  1
 36 40  1  0
 68 36  1  1
 37 41  1  0
 69 37  1  1
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 57 42  1  6
 42 74  1  0
 58 43  1  6
 43 75  1  0
 66 44  1  6
 44 76  1  0
 56 46  1  1
 57 47  1  1
 58 48  1  1
 49 59  1  0
 50 59  1  0
 60 51  1  6
 52 83  1  0
 53 84  1  0
 54 88  1  0
 55 89  1  0
 56 57  1  0
 56 65  1  0
 57 67  1  0
 58 69  1  0
 58 80  1  0
 59 68  1  0
 59 81  1  0
 60 66  1  0
 60 82  1  0
 61 63  1  0
 62 64  1  0
 63 64  1  0
 65 66  1  0
 67 77  1  0
 68 78  1  0
 69 79  1  0
 77 83  1  0
 78 84  1  0
 79 85  1  0
 80 83  2  0
 81 85  2  0
 82 84  2  0
 86 87  1  0
 86 91  2  0
 87 92  2  0
 88 89  2  0
 88 91  1  0
 89 92  1  0
M  CHG  3   1   2  17  -1  29  -1
M  END
> <Synonyms>
Hydroxycobalamin
Hydroxocobalamin

> <Source_Id>
HMDB02308
DB00200

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Hydroxycobalamin

> <Canonical_Smiles>
O.[Co+2].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=
O)([O-])O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
12723

> <Molecular_Formula>
C62H90CoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.5748992

$$$$

  SciTegic01210910592D

 55 57  0  0  1  0            999 V2000
   10.9400    2.2490    0.0000 C   0  0  2  0  0  0
   -4.3150    1.9850    0.0000 O   0  0
   -3.3640    3.8970    0.0000 O   0  0
   -3.3260    3.0730    0.0000 C   0  0
   -4.0970    2.7810    0.0000 C   0  0  2  0  0  0
   -4.6130    3.4250    0.0000 C   0  0  2  0  0  0
   -4.1600    4.1140    0.0000 C   0  0
   -5.4370    3.3860    0.0000 O   0  0
   -4.5140    6.2200    0.0000 N   0  0
   -3.9990    5.5760    0.0000 C   0  0
   -4.4520    4.8860    0.0000 N   0  0
   -5.2480    5.1040    0.0000 C   0  0
   -5.9420    4.6580    0.0000 N   0  0
   -6.6750    5.0370    0.0000 C   0  0
   -6.7140    5.8610    0.0000 N   0  0
   -6.0190    6.3060    0.0000 C   0  0
   -5.2860    5.9280    0.0000 C   0  0
   -6.0580    7.1310    0.0000 N   0  0
   -2.6360    2.6200    0.0000 C   0  0
   -1.8990    2.9900    0.0000 O   0  0
   -1.2100    2.5370    0.0000 P   0  0
   -1.6630    1.8480    0.0000 O   0  0
   -0.7570    3.2270    0.0000 O   0  0
   -0.5200    2.0840    0.0000 O   0  0
    0.2170    2.4550    0.0000 P   0  0
   -0.1540    3.1920    0.0000 O   0  0
    0.5880    1.7180    0.0000 O   0  0
    0.9540    2.8260    0.0000 O   0  0
    1.6440    2.3720    0.0000 C   0  0
    2.3810    2.7430    0.0000 C   0  0
    3.1180    3.1140    0.0000 C   0  0  1  0  0  0
    2.0100    3.4800    0.0000 C   0  0
    2.7510    2.0060    0.0000 C   0  0
    3.1650    3.9370    0.0000 O   0  0
    3.8070    2.6610    0.0000 C   0  0
    4.5440    3.0310    0.0000 N   0  0
    3.7600    1.8370    0.0000 O   0  0
    5.2340    2.5780    0.0000 C   0  0
    5.9710    2.9490    0.0000 C   0  0
    6.6600    2.4960    0.0000 C   0  0
    7.3970    2.8670    0.0000 N   0  0
    6.6130    1.6720    0.0000 O   0  0
    8.0870    2.4140    0.0000 C   0  0
    8.8240    2.7840    0.0000 C   0  0
    9.5130    2.3310    0.0000 S   0  0
   10.2500    2.7020    0.0000 C   0  0
   10.2980    3.5260    0.0000 O   0  0
   -5.1130    1.7760    0.0000 P   0  0
   -5.3220    2.5740    0.0000 O   0  0
   -4.9040    0.9780    0.0000 O   0  0
   -5.9110    1.5670    0.0000 O   0  0
   11.6770    2.6200    0.0000 C   0  0
   10.8920    1.4250    0.0000 C   0  0
   11.7250    3.4430    0.0000 O   0  0
   12.3670    2.1670    0.0000 O   0  0
  1 46  1  0
  1 52  1  0
  1 53  1  6
  5  2  1  1
  2 48  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  7 11  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  1
 31 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 48 50  1  0
 48 51  2  0
 52 54  1  0
 52 55  2  0
M  END
> <Synonyms>
S-Methylmalonyl-CoA

> <Source_Id>
HMDB02310

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-Methylmalonyl-CoA

> <Canonical_Smiles>
C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12724

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910592D

 46 47  0  0  1  0            999 V2000
   -2.7480   -2.0390    0.0000 C   0  0
   -2.3350   -1.3240    0.0000 C   0  0
   -1.5100   -1.3240    0.0000 C   0  0
   -1.0980   -2.0390    0.0000 C   0  0
   -1.5100   -2.7530    0.0000 C   0  0
   -2.3350   -2.7530    0.0000 O   0  0
   -3.5730   -2.0390    0.0000 C   0  0
   -3.9850   -2.7530    0.0000 O   0  0
   -2.7480   -0.6100    0.0000 O   0  0
   -1.0980   -0.6100    0.0000 O   0  0
   -0.2730   -2.0390    0.0000 O   0  0
    0.1400   -1.3240    0.0000 C   0  0
   -0.2730   -0.6100    0.0000 O   0  0
    0.1400    0.1050    0.0000 C   0  0
    0.9650    0.1050    0.0000 C   0  0
    1.3770   -0.6100    0.0000 C   0  0
    0.9650   -1.3240    0.0000 C   0  0
   -1.0980   -3.4680    0.0000 O   0  0
   -1.5100   -4.1820    0.0000 C   0  0
   -0.2730    0.8190    0.0000 C   0  0
    0.1400    1.5340    0.0000 O   0  0
    1.3770    0.8190    0.0000 O   0  0
    2.2020   -0.6100    0.0000 O   0  0
    1.3770   -2.0390    0.0000 O   0  0
   -2.2250   -3.7700    0.0000 C   0  0
   -1.9230   -4.8970    0.0000 C   0  0
   -2.9390   -4.1820    0.0000 C   0  0
   -0.7960   -4.5950    0.0000 C   0  0
   -0.0810   -4.1820    0.0000 C   0  0
    0.6330   -4.5950    0.0000 C   0  0
    1.3480   -4.1820    0.0000 C   0  0
    2.0620   -4.5950    0.0000 C   0  0
    1.3480   -3.3570    0.0000 C   0  0
    2.7760   -4.1820    0.0000 C   0  0
    3.4910   -4.5950    0.0000 C   0  0
    4.2050   -4.1820    0.0000 C   0  0
    4.9200   -4.5950    0.0000 C   0  0
    4.2050   -3.3570    0.0000 C   0  0
    5.6340   -4.1820    0.0000 C   0  0
    5.6340   -3.3570    0.0000 C   0  0
    6.3490   -4.5950    0.0000 O   0  0
    6.3490   -2.9450    0.0000 C   0  0
    6.3490   -2.1200    0.0000 C   0  0
    7.0630   -3.3570    0.0000 C   0  0
    5.6340   -1.7070    0.0000 O   0  0
    7.0630   -1.7070    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  5 18  1  0
  7  8  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 22  1  0
 16 17  1  0
 16 23  1  0
 17 24  1  0
 18 19  1  0
 19 25  1  0
 19 26  1  0
 19 28  1  0
 20 21  1  0
 25 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 40 42  2  0
 42 43  1  0
 42 44  1  0
 43 45  2  0
 43 46  1  0
M  END
> <Synonyms>
Capsianoside I

> <Source_Id>
HMDB02318

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Capsianoside I

> <Canonical_Smiles>
C\C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C=C)\CC\C=C(/C)\CC(O)\C=C(/C)\C(=O)O

> <MMDid>
12725

> <Molecular_Formula>
C32H52O14

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.33571

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    1.6380    3.8950    0.0000 O   0  0
    0.9240    1.8320    0.0000 O   0  0
    0.2090    3.0700    0.0000 O   0  0
    2.3520    1.8320    0.0000 N   0  0
    2.7650    0.5630    0.0000 N   0  0
    1.6380    3.0700    0.0000 C   0  0
    2.3520    2.6580    0.0000 C   0  0
    0.9240    2.6580    0.0000 C   0  0
    3.0200    1.3480    0.0000 C   0  0
    1.6850    1.3480    0.0000 C   0  0
    1.9400    0.5630    0.0000 C   0  0
  1  6  1  0
  2  8  1  0
  3  8  2  0
  4  7  1  0
  4  9  1  0
  4 10  1  0
  5  9  2  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
 10 11  2  0
M  END
> <Synonyms>
Imidazolelactic acid

> <Source_Id>
HMDB02320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Imidazolelactic acid

> <Canonical_Smiles>
OC(Cn1ccnc1)C(=O)O

> <MMDid>
12726

> <Molecular_Formula>
C6H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.053493

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   12.5720    2.8150    0.0000 O   0  0
    3.2840    1.5770    0.0000 O   0  0
   11.8570    1.5770    0.0000 O   0  0
    2.5690    2.8150    0.0000 O   0  0
    7.5700    2.4020    0.0000 C   0  0
    6.8560    2.8150    0.0000 C   0  0
    8.2850    2.8150    0.0000 C   0  0
    6.1420    2.4020    0.0000 C   0  0
    8.9990    2.4020    0.0000 C   0  0
    5.4270    2.8150    0.0000 C   0  0
    9.7140    2.8150    0.0000 C   0  0
    4.7130    2.4020    0.0000 C   0  0
   10.4280    2.4020    0.0000 C   0  0
   11.1430    2.8150    0.0000 C   0  0
    3.9980    2.8150    0.0000 C   0  0
   11.8570    2.4020    0.0000 C   0  0
    3.2840    2.4020    0.0000 C   0  0
  1 16  1  0
  2 17  1  0
  3 16  2  0
  4 17  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 15  1  0
 13 14  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Synonyms>
1,11-Undecanedicarboxylic acid
LMFA01170014

> <Source_Id>
HMDB02327
LMFA01170014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1,11-Undecanedicarboxylic acid

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC(=O)O

> <MMDid>
12727

> <Molecular_Formula>
C13H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.16746

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    3.4470   -0.5230    0.0000 S   0  0
    2.7330   -0.1100    0.0000 O   0  0
    4.8760   -1.3480    0.0000 O   0  0
    3.4470   -1.3480    0.0000 O   0  0
    5.5910    0.7150    0.0000 O   0  0
    6.3050   -0.5230    0.0000 O   0  0
    4.1620   -0.1100    0.0000 C   0  0
    4.8760   -0.5230    0.0000 C   0  0
    5.5910   -0.1100    0.0000 C   0  0
  1  2  1  0
  1  4  2  0
  1  7  1  0
  3  8  2  0
  5  9  1  0
  6  9  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Synonyms>
B-Sulfinyl pyruvate

> <Source_Id>
HMDB02332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
B-Sulfinyl pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CS(=O)O

> <MMDid>
12728

> <Molecular_Formula>
C3H4O5S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.977946

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.1190    0.0000    0.0000 C   0  0
   -0.1190   -0.8250    0.0000 C   0  0
   -0.8340   -1.2380    0.0000 C   0  0
   -1.5480   -0.8250    0.0000 C   0  0
   -1.5480    0.0000    0.0000 C   0  0
   -0.8340    0.4120    0.0000 C   0  0
   -0.8340    1.2380    0.0000 O   0  0
   -0.8340   -2.0620    0.0000 O   0  0
   -2.2620    0.4120    0.0000 C   0  0
   -2.9770    0.0000    0.0000 C   0  0
   -2.9770   -0.8250    0.0000 O   0  0
   -3.6910    0.4120    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6  7  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
Benzoquinoneacetic acid

> <Source_Id>
HMDB02334

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Benzoquinoneacetic acid

> <Canonical_Smiles>
OC(=O)CC1=CC(=O)C=CC1=O

> <MMDid>
12729

> <Molecular_Formula>
C8H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.02661

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    2.4380   -0.2490    0.0000 O   0  0
    5.2180   -2.2680    0.0000 O   0  0
    4.7760   -0.9100    0.0000 O   0  0
    5.2960    0.5760    0.0000 O   0  0
    6.0100   -0.6620    0.0000 O   0  0
    3.1520   -1.4860    0.0000 N   0  0
    3.8670    0.5760    0.0000 N   0  0
    3.8200   -1.9710    0.0000 C   0  0  1  0  0  0
    3.5650   -2.7560    0.0000 C   0  0
    2.7400   -2.7560    0.0000 C   0  0
    2.4850   -1.9710    0.0000 C   0  0
    3.1520   -0.6620    0.0000 C   0  0
    3.8670   -0.2490    0.0000 C   0  0  2  0  0  0
    4.6040   -1.7160    0.0000 C   0  0
    4.5810   -0.6620    0.0000 C   0  0
    5.2960   -0.2490    0.0000 C   0  0
  1 12  2  0
  2 14  1  0
  3 14  2  0
  4 16  1  0
  5 16  2  0
  6  8  1  0
  6 11  1  0
  6 12  1  0
 13  7  1  1
  8  9  1  0
  8 14  1  6
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Synonyms>
Aspartyl-L-proline

> <Source_Id>
HMDB02335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Aspartyl-L-proline

> <Canonical_Smiles>
N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

> <MMDid>
12730

> <Molecular_Formula>
C9H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.090273

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    3.1880   -2.7020    0.0000 C   0  0
    3.9030   -2.2890    0.0000 C   0  0
    4.6180   -2.7020    0.0000 C   0  0
    5.3320   -2.2890    0.0000 C   0  0
    6.0460   -2.7020    0.0000 C   0  0
    6.7610   -2.2890    0.0000 C   0  0
    7.4750   -2.7020    0.0000 C   0  0
    8.1900   -2.2890    0.0000 C   0  0
    8.9040   -2.7020    0.0000 C   0  0
    9.6190   -2.2890    0.0000 C   0  0
   10.3330   -2.7020    0.0000 C   0  0
   11.0480   -2.2890    0.0000 C   0  0
   11.7620   -2.7020    0.0000 C   0  0
   12.4770   -2.2890    0.0000 C   0  0
   13.1910   -2.7020    0.0000 C   0  0
   13.9060   -2.2890    0.0000 C   0  0
    2.4740   -2.2890    0.0000 O   0  0
    3.1880   -3.5270    0.0000 O   0  0
    5.3320   -1.4640    0.0000 C   0  0
    8.1900   -1.4640    0.0000 C   0  0
   11.0480   -1.4640    0.0000 C   0  0
   13.9060   -1.4640    0.0000 C   0  0
   14.6200   -2.7020    0.0000 C   0  0
  1  2  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 20  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 22  1  0
 16 23  1  0
M  END
> <Synonyms>
Homophytanic acid

> <Source_Id>
HMDB02337

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homophytanic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O

> <MMDid>
12731

> <Molecular_Formula>
C21H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.31848

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    7.6840    0.1040    0.0000 O   0  0
    6.1140   -0.1800    0.0000 O   0  0
    6.4120   -1.5780    0.0000 O   0  0
    4.7980   -1.9210    0.0000 N   0  0
    4.7560    1.5960    0.0000 N   0  0
    5.0520   -1.1360    0.0000 C   0  0  1  0  0  0
    4.5000   -0.5230    0.0000 C   0  0
    8.3980    0.5160    0.0000 C   0  0
    5.8600   -0.9650    0.0000 C   0  0
    6.9690    0.5160    0.0000 C   0  0
    5.5400    1.3410    0.0000 C   0  0
    4.7560    0.2610    0.0000 C   0  0
    5.5400    0.5160    0.0000 C   0  0
    4.2700    0.9290    0.0000 C   0  0
    6.2540    0.1040    0.0000 C   0  0
    6.9690    1.3410    0.0000 C   0  0
    6.2540    1.7540    0.0000 C   0  0
  1  8  1  0
  1 10  1  0
  2  9  1  0
  3  9  2  0
  6  4  1  1
  5 11  1  0
  5 14  1  0
  6  7  1  0
  6  9  1  0
  7 12  1  0
 10 15  1  0
 10 16  2  0
 11 13  1  0
 11 17  2  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 16 17  1  0
M  END
> <Synonyms>
5-Methoxytryptophan

> <Source_Id>
HMDB02339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methoxytryptophan

> <Canonical_Smiles>
COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1

> <MMDid>
12732

> <Molecular_Formula>
C12H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.100443

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   14.2470  -14.6950    0.0000 C   0  0  1  0  0  0
   14.3330  -13.8750    0.0000 C   0  0  2  0  0  0
   13.5790  -13.5390    0.0000 C   0  0
   13.0270  -14.1520    0.0000 C   0  0
   13.4400  -14.8670    0.0000 C   0  0
   13.1040  -15.6200    0.0000 O   0  0
   13.4080  -12.7320    0.0000 O   0  0
   14.8600  -15.2470    0.0000 C   0  0
   15.0480  -13.4620    0.0000 C   0  0
   15.0480  -12.6370    0.0000 C   0  0
   15.7620  -12.2250    0.0000 C   0  0
   16.4760  -12.6370    0.0000 C   0  0
   15.7620  -11.4000    0.0000 O   0  0
   17.1910  -12.2250    0.0000 C   0  0
   17.9050  -12.6370    0.0000 C   0  0
   18.6200  -12.2250    0.0000 C   0  0
   19.3340  -12.6370    0.0000 C   0  0
   14.6880  -16.0540    0.0000 C   0  0
   15.3020  -16.6060    0.0000 C   0  0
   16.0860  -16.3510    0.0000 C   0  0
   16.2580  -15.5440    0.0000 C   0  0
   17.0420  -15.2890    0.0000 C   0  0
   17.2140  -14.4820    0.0000 C   0  0
   16.6010  -13.9300    0.0000 O   0  0
   17.9980  -14.2280    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  8  1  6
  2  3  1  0
  2  9  1  6
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  2  0
  8 18  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
8-iso-15-keto-PGE2

> <Source_Id>
HMDB02341

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-iso-15-keto-PGE2

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1C(O)CC(=O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
12733

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.8460   -2.2040    0.0000 O   0  0
    7.4140   -7.9790    0.0000 O   0  0
    6.7000   -6.7420    0.0000 O   0  0
   14.5590   -2.2040    0.0000 C   0  0
   13.8440   -1.7920    0.0000 C   0  0
   15.2730   -1.7920    0.0000 C   0  0
   13.1300   -2.2040    0.0000 C   0  0
   15.9880   -2.2040    0.0000 C   0  0
   12.4150   -1.7920    0.0000 C   0  0
   16.7020   -1.7920    0.0000 C   0  0
   11.7010   -2.2040    0.0000 C   0  0
   17.4170   -2.2040    0.0000 C   0  0
   10.9860   -1.7920    0.0000 C   0  0
   18.1310   -1.7920    0.0000 C   0  0
   10.2720   -2.2040    0.0000 C   0  0
   10.2720   -3.0290    0.0000 C   0  0
    9.5580   -3.4420    0.0000 C   0  0
    9.5580   -4.2670    0.0000 C   0  0
    8.8430   -4.6790    0.0000 C   0  0
    8.8430   -5.5040    0.0000 C   0  0
    8.1290   -5.9170    0.0000 C   0  0
    8.1290   -6.7420    0.0000 C   0  0
    7.4140   -7.1540    0.0000 C   0  0
  1 14  1  0
  2 23  1  0
  3 23  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Synonyms>
Hydroxyeicosatetraenoic acid

> <Source_Id>
HMDB02344

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxyeicosatetraenoic acid

> <Canonical_Smiles>
OCCCCCCCCCCC\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
12734

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   27.6600   -1.7940    0.0000 O   0  0
   28.3740   -3.0320    0.0000 O   0  0
   20.5150   -2.6190    0.0000 C   0  0
   19.8010   -3.0320    0.0000 C   0  0
   21.2300   -3.0320    0.0000 C   0  0
   19.0860   -2.6190    0.0000 C   0  0
   21.9440   -2.6190    0.0000 C   0  0
   18.3720   -3.0320    0.0000 C   0  0
   22.6590   -3.0320    0.0000 C   0  0
   17.6570   -2.6190    0.0000 C   0  0
   23.3730   -2.6190    0.0000 C   0  0
   16.9430   -3.0320    0.0000 C   0  0
   24.0880   -3.0320    0.0000 C   0  0
   16.2280   -2.6190    0.0000 C   0  0
   24.8020   -2.6190    0.0000 C   0  0
   15.5140   -3.0320    0.0000 C   0  0
   25.5160   -3.0320    0.0000 C   0  0
   14.7990   -2.6190    0.0000 C   0  0
   26.2310   -2.6190    0.0000 C   0  0
   14.0850   -3.0320    0.0000 C   0  0
   26.9450   -3.0320    0.0000 C   0  0
   13.3700   -2.6190    0.0000 C   0  0
   27.6600   -2.6190    0.0000 C   0  0
  1 23  1  0
  2 23  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
M  END
> <Synonyms>
Heneicosanoic acid
LMFA01010021

> <Source_Id>
HMDB02345
LMFA01010021

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Heneicosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12735

> <Molecular_Formula>
C21H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.31848

$$$$

  SciTegic01210910592D

 53 55  0  0  1  0            999 V2000
   18.5260   -1.9850    0.0000 S   0  0
    9.2380   -2.3980    0.0000 P   0  0
    7.8090   -2.3980    0.0000 P   0  0
    6.0210    0.1940    0.0000 P   0  0
    8.5240   -2.8100    0.0000 O   0  0
    9.9530   -1.9850    0.0000 O   0  0
    7.0950   -1.9850    0.0000 O   0  0
    6.1930   -0.6120    0.0000 O   0  0
    9.6510   -3.1120    0.0000 O   0  0
    8.2220   -1.6830    0.0000 O   0  0
    6.8280    0.3660    0.0000 O   0  0
    5.8500    1.0010    0.0000 O   0  0
   20.6700   -1.5720    0.0000 O   0  0
   12.0960   -0.7480    0.0000 O   0  0
    4.4370   -0.2390    0.0000 O   0  0
    4.9120   -2.3210    0.0000 O   0  0
    8.8260   -1.6830    0.0000 O   0  0
    7.3970   -3.1120    0.0000 O   0  0
    5.2140    0.0230    0.0000 O   0  0
   19.2410   -0.7480    0.0000 O   0  0
   12.8110   -2.8100    0.0000 O   0  0
   15.6680   -2.8100    0.0000 O   0  0
   13.5250   -1.5720    0.0000 N   0  0
   16.3830   -1.5720    0.0000 N   0  0
    0.9610   -2.7780    0.0000 N   0  0
    3.5400   -1.7940    0.0000 N   0  0
    2.2340   -1.5160    0.0000 N   0  0
    2.0230   -3.7340    0.0000 N   0  0
    3.3820   -3.2930    0.0000 N   0  0
   11.3820   -1.9850    0.0000 C   0  0
   19.9550   -1.9850    0.0000 C   0  0
   12.0960   -1.5720    0.0000 C   0  0  2  0  0  0
   17.8120   -1.5720    0.0000 C   0  0
   10.6670   -2.3980    0.0000 C   0  0
   17.0970   -1.9850    0.0000 C   0  0
   14.2400   -1.9850    0.0000 C   0  0
    6.3800   -2.3980    0.0000 C   0  0
   14.9540   -1.5720    0.0000 C   0  0
   11.7940   -2.7000    0.0000 C   0  0
   10.9690   -1.2710    0.0000 C   0  0
   19.9550   -2.8100    0.0000 C   0  0
    4.3600   -1.7080    0.0000 C   0  0  1  0  0  0
    5.6660   -1.9850    0.0000 C   0  0  2  0  0  0
    4.7730   -0.9930    0.0000 C   0  0  1  0  0  0
    5.5800   -1.1650    0.0000 C   0  0  2  0  0  0
   19.2410   -1.5720    0.0000 C   0  0
   12.8110   -1.9850    0.0000 C   0  0
   15.6680   -1.9850    0.0000 C   0  0
    1.7680   -2.9500    0.0000 C   0  0
    3.1270   -2.5080    0.0000 C   0  0
    2.3200   -2.3370    0.0000 C   0  0
    2.9880   -1.1810    0.0000 C   0  0
    2.8300   -3.9060    0.0000 C   0  0
  1 33  1  0
  1 46  1  0
  2  5  1  0
  2  6  1  0
  2  9  1  0
  2 17  2  0
  3  5  1  0
  3  7  1  0
  3 10  1  0
  3 18  2  0
  4  8  1  0
  4 11  1  0
  4 12  1  0
  4 19  2  0
  6 34  1  0
  7 37  1  0
 45  8  1  6
 13 31  1  0
 32 14  1  1
 44 15  1  6
 16 42  1  0
 16 43  1  0
 20 46  2  0
 21 47  2  0
 22 48  2  0
 23 36  1  0
 23 47  1  0
 24 35  1  0
 24 48  1  0
 25 49  1  0
 42 26  1  1
 26 50  1  0
 26 52  1  0
 27 51  1  0
 27 52  2  0
 28 49  1  0
 28 53  2  0
 29 50  2  0
 29 53  1  0
 30 32  1  0
 30 34  1  0
 30 39  1  0
 30 40  1  0
 31 41  1  0
 31 46  1  0
 32 47  1  0
 33 35  1  0
 36 38  1  0
 43 37  1  1
 38 48  1  0
 42 44  1  0
 43 45  1  0
 44 45  1  0
 49 51  2  0
 50 51  1  0
M  END
> <Synonyms>
Lactyl-CoA

> <Source_Id>
HMDB02346

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactyl-CoA

> <Canonical_Smiles>
CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12736

> <Molecular_Formula>
C24H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.136345

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    3.9960    4.2400    0.0000 O   0  0
    3.2810    5.4770    0.0000 O   0  0
   13.9980    5.0650    0.0000 C   0  0
   13.2840    5.4770    0.0000 C   0  0
   14.7130    5.4770    0.0000 C   0  0
   12.5690    5.0650    0.0000 C   0  0
   15.4270    5.0650    0.0000 C   0  0
   11.8550    5.4770    0.0000 C   0  0
   16.1420    5.4770    0.0000 C   0  0
   11.1400    5.0650    0.0000 C   0  0
   16.8560    5.0650    0.0000 C   0  0
   10.4260    5.4770    0.0000 C   0  0
   17.5700    5.4770    0.0000 C   0  0
    9.7110    5.0650    0.0000 C   0  0
   18.2850    5.0650    0.0000 C   0  0
    8.9970    5.4770    0.0000 C   0  0
   18.9990    5.4770    0.0000 C   0  0
    8.2820    5.0650    0.0000 C   0  0
   19.7140    5.0650    0.0000 C   0  0
    7.5680    5.4770    0.0000 C   0  0
   20.4280    5.4770    0.0000 C   0  0
    6.8530    5.0650    0.0000 C   0  0
   21.1430    5.0650    0.0000 C   0  0
    6.1390    5.4770    0.0000 C   0  0
   21.8570    5.4770    0.0000 C   0  0
    5.4240    5.0650    0.0000 C   0  0
   22.5720    5.0650    0.0000 C   0  0
    4.7100    5.4770    0.0000 C   0  0
   23.2860    5.4770    0.0000 C   0  0
    3.9960    5.0650    0.0000 C   0  0
  1 30  1  0
  2 30  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Synonyms>
Octacosanoic acid
montanate
LMFA01010028

> <Source_Id>
HMDB02348
CPD-7833
LMFA01010028

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Octacosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12737

> <Molecular_Formula>
C28H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.42803

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    2.3250    1.0720    0.0000 O   0  0
    6.8620   -1.0720    0.0000 O   0  0
    3.5620    1.7860    0.0000 O   0  0
    5.6250   -1.7860    0.0000 O   0  0
    3.1500    1.0720    0.0000 C   0  0
    6.0380   -1.0720    0.0000 C   0  0
    3.5620    0.3570    0.0000 C   0  0
    5.6250   -0.3570    0.0000 C   0  0
    4.3880    0.3570    0.0000 C   0  0
    4.8000   -0.3570    0.0000 C   0  0
  1  5  1  0
  2  6  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
trans-trans-Muconic acid

> <Source_Id>
HMDB02349

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-trans-Muconic acid

> <Canonical_Smiles>
OC(=O)\C=C\C=C\C(=O)O

> <MMDid>
12738

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.1900   -3.5520    0.0000 O   0  0
   12.9040   -3.1400    0.0000 C   0  0
   13.6190   -3.5520    0.0000 C   0  0
   14.3330   -3.1400    0.0000 C   0  0
   15.0480   -3.5520    0.0000 C   0  0
   15.7620   -3.1400    0.0000 C   0  0
   16.4770   -3.5520    0.0000 C   0  0
   17.1910   -3.1400    0.0000 C   0  0
   17.9060   -3.5520    0.0000 C   0  0
   18.6200   -3.1400    0.0000 C   0  0
   19.3350   -3.5520    0.0000 C   0  0
   20.0490   -3.1400    0.0000 C   0  0
   20.7640   -3.5520    0.0000 C   0  0
   21.4780   -3.1400    0.0000 C   0  0
   22.1920   -3.5520    0.0000 C   0  0
   22.9070   -3.1400    0.0000 C   0  0
   23.6220   -3.5520    0.0000 C   0  0
   24.3360   -3.1400    0.0000 C   0  0
   25.0500   -3.5520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
Octadecanol
1-octadecanol
Stearyl alcohol (JP15/NF)

> <Source_Id>
HMDB02350
CPD-7873
D01924

> <Source>
HMDB
BioCyc
KEGG_Drug

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Octadecanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCO

> <MMDid>
12739

> <Molecular_Formula>
C18H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.292265

$$$$

  SciTegic01210910592D

 46 47  0  0  1  0            999 V2000
   11.6800  -16.4960    0.0000 C   0  0
   12.3940  -16.9080    0.0000 C   0  0
   13.1090  -16.4960    0.0000 C   0  0
   13.8230  -16.9080    0.0000 C   0  0
   14.5380  -16.4960    0.0000 C   0  0
   15.2520  -16.9080    0.0000 C   0  0
   15.9670  -16.4960    0.0000 C   0  0
   16.6810  -16.9080    0.0000 C   0  0
   17.3960  -16.4960    0.0000 C   0  0
   18.1100  -16.9080    0.0000 C   0  0
   18.8240  -16.4960    0.0000 C   0  0
   19.5390  -16.9080    0.0000 C   0  0
   20.2530  -16.4960    0.0000 C   0  0
   20.9680  -16.9080    0.0000 C   0  0
   21.6820  -16.4960    0.0000 C   0  0
   22.3970  -16.9080    0.0000 C   0  0
   22.3970  -17.7340    0.0000 O   0  0
   11.6800  -15.6710    0.0000 O   0  0
   15.2520  -17.7340    0.0000 C   0  0
   21.6820  -15.6710    0.0000 C   0  0
   18.8240  -15.6710    0.0000 C   0  0
   10.9650  -16.9080    0.0000 O   0  0
   23.1110  -16.4960    0.0000 O   0  0
   10.2510  -16.4960    0.0000 C   0  0  2  0  0  0
   10.2510  -15.6710    0.0000 O   0  0
    9.5360  -15.2580    0.0000 C   0  0  1  0  0  0
    8.8220  -15.6710    0.0000 C   0  0  2  0  0  0
    8.8220  -16.4960    0.0000 C   0  0  1  0  0  0
    9.5360  -16.9080    0.0000 C   0  0  1  0  0  0
   23.8260  -16.9080    0.0000 C   0  0
   23.8260  -17.7340    0.0000 O   0  0
   24.5400  -18.1460    0.0000 C   0  0  1  0  0  0
   25.2550  -17.7340    0.0000 C   0  0  2  0  0  0
   25.2550  -16.9080    0.0000 C   0  0  1  0  0  0
   24.5400  -16.4960    0.0000 C   0  0  1  0  0  0
   24.5400  -18.9710    0.0000 C   0  0
   25.2550  -19.3840    0.0000 O   0  0
   25.9690  -18.1460    0.0000 O   0  0
   25.9690  -16.4960    0.0000 O   0  0
   24.5400  -15.6710    0.0000 O   0  0
    8.1070  -16.9080    0.0000 O   0  0
    8.1070  -15.2580    0.0000 O   0  0
    9.5360  -14.4340    0.0000 C   0  0
    8.8220  -14.0210    0.0000 O   0  0
   12.3940  -17.7340    0.0000 C   0  0
    9.5360  -17.7340    0.0000 O   0  0
  1  2  1  0
  1 18  2  0
  1 22  1  0
  2  3  2  0
  2 45  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 19  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 21  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 16 23  1  0
 24 22  1  1
 23 30  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 43  1  1
 27 28  1  0
 27 42  1  6
 28 29  1  0
 28 41  1  1
 29 46  1  6
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 32 36  1  1
 33 34  1  0
 33 38  1  6
 34 35  1  0
 34 39  1  1
 35 40  1  6
 36 37  1  0
 43 44  1  0
M  END
> <Synonyms>
Dicrocin

> <Source_Id>
HMDB02353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dicrocin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\C=C(/C)\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

> <MMDid>
12740

> <Molecular_Formula>
C32H44O14

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.27311

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    3.9170   -0.7000    0.0000 S   0  0
    4.0150    0.3950    0.0000 O   0  0
    1.0590   -0.7000    0.0000 O   0  0
    6.0600    0.5380    0.0000 O   0  0
    2.1420    1.8020    0.0000 O   0  0
    6.7750   -0.7000    0.0000 O   0  0
    3.2360    2.7200    0.0000 O   0  0
    5.3460   -1.5240    0.0000 N   0  0
    5.3460   -0.7000    0.0000 C   0  0
    4.6310   -0.2870    0.0000 C   0  0
    3.4840    1.3130    0.0000 C   0  0
    3.2020    0.5380    0.0000 C   0  0
    3.2020   -0.2870    0.0000 C   0  0
    1.7730   -0.2870    0.0000 C   0  0
    2.4880   -0.7000    0.0000 C   0  0
    6.0600   -0.2870    0.0000 C   0  0
    2.9540    1.9450    0.0000 C   0  0
    2.4880    0.9500    0.0000 C   0  0
    1.7730    0.5380    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  2 12  1  0
  3 14  1  0
  4 16  1  0
  5 17  1  0
  6 16  2  0
  7 17  2  0
  8  9  1  0
  9 10  1  0
  9 16  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 12 18  1  0
 13 15  1  0
 14 15  1  0
 14 19  1  0
 18 19  2  0
M  END
> <Synonyms>
Hawkinsin

> <Source_Id>
HMDB02354

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hawkinsin

> <Canonical_Smiles>
NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O

> <MMDid>
12741

> <Molecular_Formula>
C11H17NO6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.07766

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
   13.7010    1.4700    0.0000 S   0  0
   12.2720    0.6440    0.0000 O   0  0
    8.7000    1.8820    0.0000 O   0  0
    9.4150    0.6440    0.0000 O   0  0
   15.8450    2.7070    0.0000 O   0  0
   16.5590    1.4700    0.0000 O   0  0
   15.1300    0.6440    0.0000 N   0  0
   12.2720    1.4700    0.0000 C   0  0  1  0  0  0
   11.5580    1.8820    0.0000 C   0  0
    8.7000    6.8320    0.0000 C   0  0
   12.9870    1.8820    0.0000 C   0  0  1  0  0  0
    8.7000    7.6570    0.0000 C   0  0
    9.4150    6.4200    0.0000 C   0  0
   10.8440    1.4700    0.0000 C   0  0
    7.9860    8.0700    0.0000 C   0  0
    9.4150    5.5940    0.0000 C   0  0
    7.9860    8.8940    0.0000 C   0  0
   10.1290    5.1820    0.0000 C   0  0
   10.1290    1.8820    0.0000 C   0  0
   12.9870    2.7070    0.0000 C   0  0
   14.4160    1.8820    0.0000 C   0  0
   15.1300    1.4700    0.0000 C   0  0  1  0  0  0
    7.2710    9.3070    0.0000 C   0  0
   10.8440    5.5940    0.0000 C   0  0
   12.2720    3.1200    0.0000 C   0  0
    9.4150    1.4700    0.0000 C   0  0
   11.5580    5.1820    0.0000 C   0  0
   12.2720    3.9440    0.0000 C   0  0
   11.5580    4.3570    0.0000 C   0  0
   15.8450    1.8820    0.0000 C   0  0
 11  1  1  1
  1 21  1  0
  8  2  1  1
  3 26  1  0
  4 26  2  0
  5 30  1  0
  6 30  2  0
 22  7  1  1
  8  9  1  0
  8 11  1  0
  9 14  1  0
 10 12  1  0
 10 13  1  0
 11 20  1  0
 12 15  1  0
 13 16  1  0
 14 19  1  0
 15 17  1  0
 16 18  1  0
 17 23  1  0
 18 24  1  0
 19 26  1  0
 20 25  2  0
 21 22  1  0
 22 30  1  0
 24 27  2  0
 25 28  1  0
 27 29  1  0
 28 29  2  0
M  END
> <Synonyms>
Leukotriene E3

> <Source_Id>
HMDB02355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Leukotriene E3

> <Canonical_Smiles>
CCCCCCCC\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
12742

> <Molecular_Formula>
C23H39NO5S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.254895

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    9.9870   -0.4490    0.0000 O   0  0
    9.2720    0.7890    0.0000 O   0  0
   19.2750    0.7890    0.0000 C   0  0
   18.5600    0.3760    0.0000 C   0  0
   19.9890    0.3760    0.0000 C   0  0
   17.8460    0.7890    0.0000 C   0  0
   20.7040    0.7890    0.0000 C   0  0
   17.1320    0.3760    0.0000 C   0  0
   21.4180    0.3760    0.0000 C   0  0
   16.4170    0.7890    0.0000 C   0  0
   22.1330    0.7890    0.0000 C   0  0
   15.7020    0.3760    0.0000 C   0  0
   22.8470    0.3760    0.0000 C   0  0
   14.9880    0.7890    0.0000 C   0  0
   23.5620    0.7890    0.0000 C   0  0
   14.2740    0.3760    0.0000 C   0  0
   24.2760    0.3760    0.0000 C   0  0
   13.5590    0.7890    0.0000 C   0  0
   24.9910    0.7890    0.0000 C   0  0
   12.8450    0.3760    0.0000 C   0  0
   25.7050    0.3760    0.0000 C   0  0
   12.1300    0.7890    0.0000 C   0  0
   26.4200    0.7890    0.0000 C   0  0
   11.4160    0.3760    0.0000 C   0  0
   27.1340    0.3760    0.0000 C   0  0
   10.7010    0.7890    0.0000 C   0  0
   27.8480    0.7890    0.0000 C   0  0
    9.9870    0.3760    0.0000 C   0  0
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
M  END
> <Synonyms>
Hexacosanoic acid
cerotate
LMFA01010026

> <Source_Id>
HMDB02356
CPD-7832
LMFA01010026

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Hexacosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12743

> <Molecular_Formula>
C26H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.39673

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
   22.9720   -5.8640    0.0000 C   0  0  2  0  0  0
   23.3680   -6.5880    0.0000 C   0  0  2  0  0  0
   23.4010   -5.1590    0.0000 C   0  0
   24.1930   -6.6060    0.0000 C   0  0
   24.2260   -5.1780    0.0000 C   0  0
   24.6220   -5.9010    0.0000 C   0  0
   22.1150   -7.2740    0.0000 C   0  0
   22.9400   -7.2930    0.0000 C   0  0
   21.7190   -6.5500    0.0000 C   0  0
   22.1470   -5.8450    0.0000 C   0  0
   20.4980   -5.8080    0.0000 C   0  0
   20.8940   -6.5320    0.0000 C   0  0
   20.9260   -5.1030    0.0000 C   0  0
   21.6530   -5.4580    0.0000 C   0  0
   19.6360   -5.7960    0.0000 C   0  0
   19.2100   -5.0680    0.0000 C   0  0
   19.2050   -6.5180    0.0000 C   0  0
   20.5240   -4.3550    0.0000 O   0  0
   22.0250   -4.5030    0.0000 O   0  0
   22.6100   -5.0290    0.0000 C   0  0
   24.1670   -7.4580    0.0000 C   0  0
   24.9570   -6.9870    0.0000 C   0  0
   23.0320   -4.2750    0.0000 O   0  0
   21.7160   -4.8860    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1 10  1  0
  1 20  1  6
  2  4  1  0
  2  8  1  6
  3  5  1  0
  4  6  1  0
  4 21  1  0
  4 22  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 12  2  0
 10 14  2  0
 11 12  1  0
 11 13  2  0
 11 15  1  0
 13 14  1  0
 13 18  1  0
 14 19  1  0
 15 16  1  0
 15 17  1  0
 20 23  1  0
 20 24  2  0
M  END
> <Synonyms>
Carnosic acid

> <Source_Id>
HMDB02358

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Carnosic acid

> <Canonical_Smiles>
CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O

> <MMDid>
12744

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   14.9620   -8.8440    0.0000 C   0  0
   14.2480   -9.2560    0.0000 C   0  0
   15.6770   -9.2560    0.0000 C   0  0
   14.2480  -10.0810    0.0000 C   0  0
   15.6770  -10.0810    0.0000 C   0  0
   14.9620  -10.4940    0.0000 C   0  0
   14.9620   -8.0190    0.0000 C   0  0
   14.9620   -7.1940    0.0000 C   0  0
   14.9620   -6.3690    0.0000 C   0  0
   15.6770   -5.9560    0.0000 O   0  0
   14.2480   -5.9560    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
Phenylpropiolic acid

> <Source_Id>
HMDB02359

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phenylpropiolic acid

> <Canonical_Smiles>
OC(=O)C#Cc1ccccc1

> <MMDid>
12745

> <Molecular_Formula>
C9H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.03678

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
   30.4030   -4.3390    0.0000 C   0  0
   30.8150   -3.6250    0.0000 C   0  0  1  0  0  0
   30.4030   -2.9100    0.0000 C   0  0
   29.5780   -2.9100    0.0000 C   0  0  1  0  0  0
   29.1650   -3.6250    0.0000 C   0  0  2  0  0  0
   29.5780   -4.3390    0.0000 C   0  0
   29.1650   -2.1960    0.0000 C   0  0
   28.3400   -2.1960    0.0000 C   0  0
   27.9280   -2.9100    0.0000 C   0  0  2  0  0  0
   28.3400   -3.6250    0.0000 C   0  0  2  0  0  0
   27.1030   -2.9100    0.0000 C   0  0  1  0  0  0
   26.6900   -3.6250    0.0000 C   0  0
   27.1030   -4.3390    0.0000 C   0  0
   27.9280   -4.3390    0.0000 C   0  0
   26.6900   -2.1960    0.0000 C   0  0
   25.8650   -2.1960    0.0000 C   0  0
   25.4530   -2.9100    0.0000 C   0  0  2  0  0  0
   25.8650   -3.6250    0.0000 C   0  0  1  0  0  0
   24.6280   -2.9100    0.0000 C   0  0
   24.2150   -3.6250    0.0000 C   0  0
   24.6280   -4.3390    0.0000 C   0  0
   25.4530   -4.3390    0.0000 C   0  0
   23.9280   -4.7760    0.0000 C   0  0
   24.5990   -5.1640    0.0000 C   0  0
   25.0400   -2.1960    0.0000 C   0  0
   24.2150   -2.1960    0.0000 C   0  0
   27.5150   -2.1960    0.0000 C   0  0
   31.1020   -2.4730    0.0000 C   0  0
   31.6400   -3.6250    0.0000 O   0  0
   30.4320   -2.0860    0.0000 C   0  0
   28.7530   -4.3390    0.0000 C   0  0
   28.0140   -2.0900    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 29  1  1
  3  4  1  0
  3 28  1  0
  3 30  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 31  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
  9 32  1  1
 10 14  1  1
 11 12  1  0
 11 15  1  1
 11 27  1  6
 12 13  2  0
 12 18  1  0
 13 14  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  1  0
 17 25  1  1
 18 22  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  1  0
M  END
> <Synonyms>
Erythrodiol

> <Source_Id>
HMDB02360

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Erythrodiol

> <Canonical_Smiles>
CC[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2

> <MMDid>
12746

> <Molecular_Formula>
C31H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.401815

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   33.1840   -2.5100    0.0000 O   0  0
   33.8990   -3.7470    0.0000 O   0  0
   24.6100   -3.3340    0.0000 C   0  0
   23.8960   -3.7470    0.0000 C   0  0
   25.3250   -3.7470    0.0000 C   0  0
   23.1820   -3.3340    0.0000 C   0  0
   26.0400   -3.3340    0.0000 C   0  0
   22.4670   -3.7470    0.0000 C   0  0
   26.7540   -3.7470    0.0000 C   0  0
   21.7530   -3.3340    0.0000 C   0  0
   27.4680   -3.3340    0.0000 C   0  0
   21.0380   -3.7470    0.0000 C   0  0
   28.1830   -3.7470    0.0000 C   0  0
   20.3240   -3.3340    0.0000 C   0  0
   28.8970   -3.3340    0.0000 C   0  0
   19.6090   -3.7470    0.0000 C   0  0
   29.6120   -3.7470    0.0000 C   0  0
   18.8950   -3.3340    0.0000 C   0  0
   30.3260   -3.3340    0.0000 C   0  0
   18.1800   -3.7470    0.0000 C   0  0
   31.0410   -3.7470    0.0000 C   0  0
   17.4660   -3.3340    0.0000 C   0  0
   31.7550   -3.3340    0.0000 C   0  0
   16.7510   -3.7470    0.0000 C   0  0
   32.4700   -3.7470    0.0000 C   0  0
   16.0370   -3.3340    0.0000 C   0  0
   33.1840   -3.3340    0.0000 C   0  0
  1 27  1  0
  2 27  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
M  END
> <Synonyms>
Pentacosanoic acid
pentacosanoate
LMFA01010025

> <Source_Id>
HMDB02361
CPD-7835
LMFA01010025

> <Source>
HMDB
BioCyc
LipidMaps

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Pentacosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
12747

> <Molecular_Formula>
C25H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.38108

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    1.6500   -0.7730    0.0000 O   0  0
    0.9360    0.4650    0.0000 O   0  0
    2.3650    1.2900    0.0000 N   0  0
    4.5080    0.0520    0.0000 N   0  0
    3.0790    0.0520    0.0000 C   0  0
    2.3650    0.4650    0.0000 C   0  0
    3.7940    0.4650    0.0000 C   0  0
    1.6500    0.0520    0.0000 C   0  0
  1  8  1  0
  2  8  2  0
  3  6  1  0
  4  7  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
2,4-Diaminobutyric acid
L-2,4 diaminobutyric acid
L-2,4-diaminobutanoate
2,4-Diaminobutyric Acid

> <Source_Id>
HMDB02362
HMDB03719
CPD-470
DB03817

> <Source>
HMDB
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,4-Diaminobutyric acid

> <Canonical_Smiles>
NCCC(N)C(=O)O

> <MMDid>
12748

> <Molecular_Formula>
C4H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.074228

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   12.9830    2.1120    0.0000 O   0  0
    5.5580    0.6830    0.0000 O   0  0
    6.7960   -0.0310    0.0000 O   0  0
    9.2710    1.3980    0.0000 C   0  0  2  0  0  0
    9.6830    2.1120    0.0000 C   0  0  1  0  0  0
   10.5080    2.1120    0.0000 C   0  0  2  0  0  0
    8.4460    1.3980    0.0000 C   0  0  1  0  0  0
   10.9210    1.3980    0.0000 C   0  0  1  0  0  0
    9.6830    0.6830    0.0000 C   0  0
    8.0330    2.1120    0.0000 C   0  0
   10.5080    0.6830    0.0000 C   0  0
   11.7460    1.3980    0.0000 C   0  0
    7.2080    2.1120    0.0000 C   0  0  1  0  0  0
    9.2710    2.8270    0.0000 C   0  0
    8.0330    0.6830    0.0000 C   0  0
   10.9210    2.8270    0.0000 C   0  0
    6.7960    1.3980    0.0000 C   0  0  1  0  0  0
    8.8580    0.6830    0.0000 C   0  0
    7.2080    0.6830    0.0000 C   0  0
   12.1580    2.1120    0.0000 C   0  0  2  0  0  0
    8.4460    2.8270    0.0000 C   0  0
   10.0960    2.8270    0.0000 C   0  0
   11.7460    2.8270    0.0000 C   0  0
    8.3600    0.5770    0.0000 C   0  0
    6.7960    2.8270    0.0000 C   0  0
    5.9710    1.3980    0.0000 C   0  0
    5.9710    2.8270    0.0000 C   0  0
   11.7750    0.5730    0.0000 C   0  0
   12.4450    0.9610    0.0000 C   0  0
    5.5580    2.1120    0.0000 C   0  0
    6.3830    0.6830    0.0000 C   0  0
    5.9420    3.6510    0.0000 C   0  0
    5.2710    3.2640    0.0000 C   0  0
 20  1  1  6
  2 31  1  0
  3 31  2  0
  4  5  1  0
  4  7  1  0
  4  9  1  1
  4 18  1  6
  5  6  1  0
  5 14  1  6
  6  8  1  0
  6 16  1  1
  6 22  1  6
  7 10  1  0
  7 15  1  6
  7 24  1  1
  8 11  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 10 21  2  0
 12 20  1  0
 12 28  1  0
 12 29  1  0
 13 17  1  0
 13 25  1  1
 14 21  1  0
 15 19  1  0
 16 23  1  0
 17 19  1  1
 17 26  1  0
 17 31  1  6
 20 23  1  0
 25 27  1  0
 26 30  1  0
 27 30  1  0
 27 32  1  0
 27 33  1  0
M  END
> <Synonyms>
Oleanolic acid

> <Source_Id>
HMDB02364

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Oleanolic acid

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
12749

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    2.4620    1.0200    0.0000 N   0  3
    3.1760    0.6070    0.0000 C   0  0
    3.1760   -0.2180    0.0000 C   0  0
    2.4620   -0.6300    0.0000 C   0  0
    1.7470   -0.2180    0.0000 C   0  0
    1.0330   -0.6300    0.0000 O   0  5
    2.8740    1.7340    0.0000 C   0  0
    1.7470    1.4320    0.0000 C   0  0
    2.0490    0.3050    0.0000 C   0  0
    3.8900   -0.6300    0.0000 O   0  0
    4.6050   -0.2180    0.0000 C   0  0
    4.6050    0.6070    0.0000 C   0  0
    5.3190   -0.6300    0.0000 O   0  0
    3.8900    1.0200    0.0000 C   0  0
    3.8900    1.8450    0.0000 C   0  0
    5.3190    1.0200    0.0000 C   0  0
    1.7470    0.6070    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5 17  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 12 16  1  0
 14 15  1  0
M  CHG  2   1   1   6  -1
M  END
> <Synonyms>
Tiglylcarnitine

> <Source_Id>
HMDB02366

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tiglylcarnitine

> <Canonical_Smiles>
C\C=C(/C)\C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
12750

> <Molecular_Formula>
C12H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.147059

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
    7.8890   -0.9870    0.0000 P   0  0
    7.4770   -1.7010    0.0000 O   0  0
    7.1750   -0.5740    0.0000 O   0  0
    8.9060   -0.2720    0.0000 O   0  0
    8.3020   -0.2720    0.0000 O   0  0
    8.6040   -1.3990    0.0000 O   0  0
    9.3180   -0.9870    0.0000 P   0  0
    9.7310   -1.7010    0.0000 O   0  0
   10.0330   -0.5740    0.0000 O   0  0
    6.4600   -0.9870    0.0000 C   0  0
    6.4600   -1.8120    0.0000 C   0  0
    5.7460   -2.2240    0.0000 C   0  0
    5.0310   -1.8120    0.0000 C   0  0
    4.3170   -2.2240    0.0000 C   0  0
    4.3170   -3.0490    0.0000 C   0  0
    3.6020   -3.4620    0.0000 C   0  0
    2.8880   -3.0490    0.0000 C   0  0
    2.1740   -3.4620    0.0000 C   0  0
    2.1740   -4.2870    0.0000 C   0  0
    1.4590   -4.6990    0.0000 C   0  0
    0.7440   -4.2870    0.0000 C   0  0
    0.0300   -4.6990    0.0000 C   0  0
   -0.6840   -4.2870    0.0000 C   0  0
   -1.3990   -4.6990    0.0000 C   0  0
   -1.3990   -5.5240    0.0000 C   0  0
   -0.6840   -5.9370    0.0000 C   0  0
   -0.6840   -6.7620    0.0000 C   0  0
   -1.3990   -7.1740    0.0000 C   0  0
   -2.1130   -6.7620    0.0000 C   0  0
   -2.8280   -7.1740    0.0000 C   0  0
   -3.5420   -6.7620    0.0000 C   0  0
   -3.5420   -5.9370    0.0000 C   0  0
   -2.8280   -5.5240    0.0000 C   0  0
   -2.8280   -4.6990    0.0000 C   0  0
   -3.5420   -4.2870    0.0000 C   0  0
   -3.5420   -3.4620    0.0000 C   0  0
   -4.2570   -3.0490    0.0000 C   0  0
   -4.9710   -3.4620    0.0000 C   0  0
   -5.6860   -3.0490    0.0000 C   0  0
   -6.4000   -3.4620    0.0000 C   0  0
   -7.1150   -3.0490    0.0000 C   0  0
   -7.8290   -3.4620    0.0000 C   0  0
   -8.5440   -3.0490    0.0000 C   0  0
   -9.2580   -3.4620    0.0000 C   0  0
   -9.9720   -3.0490    0.0000 C   0  0
   -9.2580   -4.2870    0.0000 C   0  0
   -6.4000   -4.2870    0.0000 C   0  0
   -2.8280   -3.0490    0.0000 C   0  0
   -4.2570   -5.5240    0.0000 C   0  0
   -1.3990   -7.9990    0.0000 C   0  0
   -2.1130   -4.2870    0.0000 C   0  0
    1.4590   -5.5240    0.0000 C   0  0
    3.6020   -4.2870    0.0000 C   0  0
    5.7460   -3.0490    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  1  6  1  0
  3 10  1  0
  4  7  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 54  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 53  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 52  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 51  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 50  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 49  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 48  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 47  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
M  END
> <Synonyms>
Solanesyl-PP

> <Source_Id>
HMDB02367

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Solanesyl-PP

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/COP(=O)(O)OP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
12751

> <Molecular_Formula>
C45H76O7P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.506629

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    3.7260   -2.6440    0.0000 O   0  0
    5.8700   -0.5810    0.0000 O   0  0
    3.0120   -1.4060    0.0000 O   0  0
    5.1550   -1.8180    0.0000 N   0  0
    4.4410   -1.4060    0.0000 C   0  0  1  0  0  0
    4.4410   -0.5810    0.0000 C   0  0
    3.7260   -0.1680    0.0000 C   0  0
    6.5840   -1.8180    0.0000 C   0  0
    5.8700   -1.4060    0.0000 C   0  0
    3.7260   -1.8180    0.0000 C   0  0
    7.2990   -1.4060    0.0000 C   0  0
    3.0120   -0.5810    0.0000 C   0  0
    3.7260    0.6560    0.0000 C   0  0
    2.2980   -0.1680    0.0000 C   0  0
    3.0120    1.0690    0.0000 C   0  0
    7.2990   -0.5810    0.0000 C   0  0
    8.0130   -1.8180    0.0000 C   0  0
    2.2980    0.6560    0.0000 C   0  0
    8.0130   -0.1680    0.0000 C   0  0
    8.7280   -1.4060    0.0000 C   0  0
    8.7280   -0.5810    0.0000 C   0  0
  1 10  1  0
  2  9  2  0
  3 10  2  0
  5  4  1  6
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7 12  2  0
  7 13  1  0
  8  9  1  0
  8 11  1  0
 11 16  2  0
 11 17  1  0
 12 14  1  0
 13 15  2  0
 14 18  2  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
N-Phenylacetylphenylalanine

> <Source_Id>
HMDB02372

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Phenylacetylphenylalanine

> <Canonical_Smiles>
OC(=O)[C@H](Cc1ccccc1)NC(=O)Cc2ccccc2

> <MMDid>
12752

> <Molecular_Formula>
C17H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.120844

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    0.7180   -1.4810    0.0000 C   0  0
    1.4320   -1.0690    0.0000 C   0  0
    2.1470   -1.4810    0.0000 C   0  0
    2.8610   -1.0690    0.0000 C   0  0
    3.5760   -1.4810    0.0000 C   0  0
    4.2900   -1.0690    0.0000 C   0  0
    5.0040   -1.4810    0.0000 C   0  0
    5.7190   -1.0690    0.0000 C   0  0
    5.7190   -0.2440    0.0000 C   0  0
    0.0030   -1.0690    0.0000 O   0  0
    0.7180   -2.3060    0.0000 O   0  0
    6.4330   -1.4810    0.0000 C   0  0
    2.8610   -0.2440    0.0000 C   0  0
  1  2  1  0
  1 10  2  0
  1 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
M  END
> <Synonyms>
4,6-Dimethylnonanoic acid

> <Source_Id>
HMDB02373

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4,6-Dimethylnonanoic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCC(=O)O

> <MMDid>
12753

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
   12.1630  -13.4490    0.0000 C   0  0
   12.1630  -12.6240    0.0000 C   0  0
   12.8770  -12.2110    0.0000 C   0  0
   13.5920  -12.6240    0.0000 C   0  0
   13.5920  -13.4490    0.0000 C   0  0
   12.8770  -13.8610    0.0000 C   0  0
   12.8770  -11.3860    0.0000 C   0  0
   13.5920  -10.9740    0.0000 C   0  0
   13.5920  -10.1490    0.0000 C   0  0
   14.3060   -9.7360    0.0000 O   0  0
   15.0210  -10.1490    0.0000 C   0  0  1  0  0  0
   15.7350   -9.7360    0.0000 C   0  0  2  0  0  0
   16.4500  -10.1490    0.0000 O   0  0
   17.1640   -9.7360    0.0000 C   0  0
   17.8790  -10.1490    0.0000 C   0  0
   18.5930   -9.7360    0.0000 C   0  0
   20.7360  -10.1490    0.0000 C   0  0
   20.7360  -10.9740    0.0000 C   0  0
   20.0220  -11.3860    0.0000 C   0  0
   19.3080  -10.9740    0.0000 C   0  0
   19.3080  -10.1490    0.0000 C   0  0
   20.0220   -9.7360    0.0000 C   0  0
   17.1640   -8.9110    0.0000 O   0  0
   15.7350   -8.9110    0.0000 C   0  0
   16.4500   -8.4990    0.0000 O   0  0
   15.0210   -8.4990    0.0000 O   0  0
   15.0210  -10.9740    0.0000 C   0  0
   15.7350  -11.3860    0.0000 O   0  0
   14.3060  -11.3860    0.0000 O   0  0
   12.8770   -9.7360    0.0000 O   0  0
   12.8770  -14.6860    0.0000 O   0  0
   14.3060  -13.8610    0.0000 O   0  0
   21.4510  -11.3860    0.0000 O   0  0
   21.4510   -9.7360    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3  7  1  0
  4  5  2  0
  5  6  1  0
  5 32  1  0
  6 31  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 30  2  0
 11 10  1  1
 11 12  1  0
 11 27  1  0
 12 13  1  1
 12 24  1  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 16 21  1  0
 17 18  1  0
 17 22  2  0
 17 34  1  0
 18 19  2  0
 18 33  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 29  2  0
M  END
> <Synonyms>
Chicoric acid

> <Source_Id>
HMDB02375

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chicoric acid

> <Canonical_Smiles>
OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)O

> <MMDid>
12754

> <Molecular_Formula>
C22H18O12

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.07983

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   17.2120   -7.5380    0.0000 C   0  0
   17.9260   -7.9500    0.0000 C   0  0
   16.4970   -7.9500    0.0000 O   0  0
   17.9260   -8.7750    0.0000 C   0  0
   16.4970   -8.7750    0.0000 C   0  0
   17.2120   -9.1880    0.0000 C   0  0
   17.2120   -6.7130    0.0000 O   0  0
   18.6410   -7.5380    0.0000 O   0  0
   18.6410   -9.1880    0.0000 O   0  0
   17.2120  -10.0130    0.0000 O   0  0
   15.7830   -9.1880    0.0000 C   0  0
   15.0680   -8.7750    0.0000 O   0  0
   24.3560    4.8370    0.0000 C   0  0
   23.6420    4.4250    0.0000 O   0  0
   25.0710    4.4250    0.0000 C   0  0
   23.6420    3.6000    0.0000 C   0  0
   25.0710    3.6000    0.0000 C   0  0
   24.3560    3.1870    0.0000 C   0  0
   24.3560    5.6620    0.0000 O   0  0
   23.6420    6.0750    0.0000 C   0  0
   22.9270    5.6620    0.0000 C   0  0
   22.9270    4.8370    0.0000 C   0  0
   22.2130    4.4250    0.0000 C   0  0
   22.2130    3.6000    0.0000 C   0  0
   21.4980    3.1870    0.0000 C   0  0
   21.4980    2.3620    0.0000 C   0  0
   20.7840    1.9500    0.0000 C   0  0
   20.7840    1.1250    0.0000 C   0  0
   20.0700    0.7120    0.0000 C   0  0
   20.0700   -0.1130    0.0000 C   0  0
   20.7840   -0.5250    0.0000 C   0  0
   19.3550   -0.5250    0.0000 C   0  0
   19.3550   -1.3500    0.0000 C   0  0
   18.6410   -1.7630    0.0000 C   0  0
   18.6410   -2.5880    0.0000 C   0  0
   19.3550   -3.0000    0.0000 C   0  0
   17.9260   -3.0000    0.0000 C   0  0
   17.9260   -3.8250    0.0000 O   0  0
   22.2130    6.0750    0.0000 C   0  0
   20.7840    3.6000    0.0000 C   0  0
   16.4970   -3.8250    0.0000 C   0  0
   17.2120   -4.2380    0.0000 C   0  0
   15.7830   -4.2380    0.0000 C   0  0
   15.7830   -5.0630    0.0000 C   0  0
   17.2120   -5.0630    0.0000 O   0  0
   16.4970   -5.4750    0.0000 C   0  0  1  0  0  0
   23.6420    6.9000    0.0000 O   0  0
   17.2120   -2.5880    0.0000 O   0  0
   16.4970   -3.0000    0.0000 O   0  0
   15.0680   -3.8250    0.0000 O   0  0
   15.0680   -5.4750    0.0000 O   0  0
   16.4970   -6.3000    0.0000 C   0  0
   22.9270    3.1870    0.0000 C   0  0
   22.9270    2.3620    0.0000 O   0  0
   24.3560    2.3620    0.0000 O   0  0
   25.7850    3.1870    0.0000 O   0  0
   25.7850    4.8370    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  0
  2  4  1  0
  2  8  1  0
  3  5  1  0
  4  6  1  0
  4  9  1  0
  5  6  1  0
  5 11  1  0
  6 10  1  0
  7 52  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 19  1  0
 14 16  1  0
 15 17  1  0
 15 57  1  0
 16 18  1  0
 16 53  1  0
 17 18  1  0
 17 56  1  0
 18 55  1  0
 19 20  1  0
 20 21  1  0
 20 47  2  0
 21 22  2  0
 21 39  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 40  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 48  2  0
 38 42  1  0
 41 42  1  0
 41 43  1  0
 41 49  1  0
 42 45  1  0
 43 44  1  0
 43 50  1  0
 44 46  1  0
 44 51  1  0
 45 46  1  0
 46 52  1  1
 53 54  1  0
M  END
> <Synonyms>
Tricrocin

> <Source_Id>
HMDB02376

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tricrocin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)\C=C\C=C(/C)\C(=O)OC2O[C@@H](COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O

> <MMDid>
12755

> <Molecular_Formula>
C38H54O19

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.325935

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    4.6220    0.8860    0.0000 S   0  0
    4.8770   -1.2340    0.0000 S   0  0
    3.1540   -1.2800    0.0000 O   0  0
    3.5670    0.8630    0.0000 O   0  0
    7.8050    1.0840    0.0000 O   0  0
    9.2340   -1.3910    0.0000 N   0  0
    7.8050   -1.3910    0.0000 N   0  0
    8.5190   -0.1540    0.0000 N   0  0
    6.3760   -1.3910    0.0000 N   0  0
    6.3760    0.2590    0.0000 N   0  0
    3.5670   -0.5660    0.0000 C   0  0
    3.1540    0.1480    0.0000 C   0  0
    5.1740    1.4990    0.0000 C   0  0
    8.5190   -0.9780    0.0000 C   0  0
    5.6610   -0.9780    0.0000 C   0  0
    7.8050    0.2590    0.0000 C   0  0
    7.0900   -0.9780    0.0000 C   0  0
    4.3920   -0.5660    0.0000 C   0  0
    4.8770    0.1010    0.0000 C   0  0
    7.0900   -0.1540    0.0000 C   0  0
    5.6610   -0.1540    0.0000 C   0  0
  1 13  1  0
  1 19  1  0
  2 15  1  0
  2 18  1  0
  3 11  1  0
  4 12  1  0
  5 16  2  0
  6 14  1  0
  7 14  1  0
  7 17  1  0
  8 14  2  0
  8 16  1  0
  9 15  1  0
  9 17  2  0
 10 20  2  0
 10 21  1  0
 11 12  1  0
 11 18  1  0
 15 21  2  0
 16 20  1  0
 17 20  1  0
 18 19  2  0
 19 21  1  0
M  END
> <Synonyms>
Urothion

> <Source_Id>
HMDB02377

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Urothion

> <Canonical_Smiles>
CSc1c(sc2nc3NC(=NC(=O)c3nc12)N)C(O)CO

> <MMDid>
12756

> <Molecular_Formula>
C11H11N5O3S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.030332

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    3.6710    2.4290    0.0000 O   0  0
    3.6950   -1.3320    0.0000 O   0  0
    3.8910    1.0170    0.0000 O   0  0
    3.4680   -2.7420    0.0000 O   0  0
   -1.6520   -0.3490    0.0000 N   0  0
   -1.6970    1.4070    0.0000 N   0  0
    0.0600    1.3940    0.0000 N   0  0
    0.0460   -0.3340    0.0000 N   0  0
    2.5580    1.5320    0.0000 C   0  0
    2.3600   -1.8400    0.0000 C   0  0
    2.0410    2.1750    0.0000 C   0  0
    2.0660   -1.0690    0.0000 C   0  0
   -3.6600   -1.1130    0.0000 C   0  0
   -2.4090    3.3560    0.0000 C   0  0
   -3.9460   -1.8870    0.0000 C   0  0
   -3.1850    3.6360    0.0000 C   0  0
    0.7900    3.4150    0.0000 C   0  0
    0.8460   -2.3120    0.0000 C   0  0
   -2.3990   -2.3430    0.0000 C   0  0
   -3.6590    2.0790    0.0000 C   0  0
    3.3740    1.6590    0.0000 C   0  0
    3.1740   -1.9710    0.0000 C   0  0
    1.2260    2.0480    0.0000 C   0  0
    1.2520   -0.9380    0.0000 C   0  0
    0.6640    2.5990    0.0000 C   0  0
    0.7000   -1.5000    0.0000 C   0  0
    0.8220    1.2830    0.0000 C   0  0
    0.8640   -0.1510    0.0000 C   0  0
   -0.0930    2.2120    0.0000 C   0  0
   -0.0940   -1.1260    0.0000 C   0  0
   -1.5280    2.2000    0.0000 C   0  0
   -1.5280   -1.1090    0.0000 C   0  0
   -2.4730   -0.2100    0.0000 C   0  0
   -2.4860    1.2540    0.0000 C   0  0
   -2.8470   -0.9740    0.0000 C   0  0
   -2.2630    2.5440    0.0000 C   0  0
   -2.2860   -1.5260    0.0000 C   0  0
   -2.8430    1.9540    0.0000 C   0  0
    1.2390    0.5550    0.0000 C   0  0
   -0.7990    2.5860    0.0000 C   0  0
   -0.7930   -1.5130    0.0000 C   0  0
   -2.8600    0.4900    0.0000 C   0  0
  1 21  1  0
  2 22  1  0
  3 21  2  0
  4 22  2  0
  5 32  1  0
  5 33  1  0
  6 31  1  0
  6 34  1  0
  7 27  1  0
  7 29  2  0
  8 28  2  0
  8 30  1  0
  9 11  1  0
  9 21  1  0
 10 12  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 15  1  0
 13 35  1  0
 14 16  1  0
 14 36  1  0
 17 25  1  0
 18 26  1  0
 19 37  1  0
 20 38  1  0
 23 25  2  0
 23 27  1  0
 24 26  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 39  2  0
 28 39  1  0
 29 40  1  0
 30 41  2  0
 31 36  1  0
 31 40  2  0
 32 37  2  0
 32 41  1  0
 33 35  2  0
 33 42  1  0
 34 38  1  0
 34 42  2  0
 35 37  1  0
 36 38  2  0
M  END
> <Synonyms>
Mesoporphyrin IX

> <Source_Id>
HMDB02379

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Mesoporphyrin IX

> <Canonical_Smiles>
CCC1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)C(=C4C)CCC(=O)O)c(C)c3CC

> <MMDid>
12757

> <Molecular_Formula>
C34H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.289306

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    9.4870   -1.3740    0.0000 S   0  0
   10.2020   -0.1360    0.0000 O   0  0
    5.9150   -1.7860    0.0000 O   0  0
   11.6310   -0.1360    0.0000 O   0  0
    6.6290   -0.5490    0.0000 O   0  0
   12.3450   -0.5490    0.0000 O   0  0
   11.6310   -1.7860    0.0000 N   0  0
    7.3440   -2.6110    0.0000 N   0  0
    8.0580   -1.3740    0.0000 C   0  0
    8.7730   -1.7860    0.0000 C   0  0
    7.3440   -1.7860    0.0000 C   0  0  1  0  0  0
   10.9160   -1.3740    0.0000 C   0  0
   10.2020   -1.7860    0.0000 C   0  0
   10.9160   -0.5490    0.0000 C   0  0
    6.6290   -1.3740    0.0000 C   0  0
   12.3450   -1.3740    0.0000 C   0  0
   13.0600   -1.7860    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 14  2  0
  5 15  2  0
  6 16  2  0
  7 12  1  0
  7 16  1  0
 11  8  1  6
  9 10  1  0
  9 11  1  0
 11 15  1  0
 12 13  1  0
 12 14  1  0
 16 17  1  0
M  END
> <Synonyms>
N-Acetylcystathionine

> <Source_Id>
HMDB02381

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylcystathionine

> <Canonical_Smiles>
CC(=O)NC(CSCC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
12758

> <Molecular_Formula>
C9H16N2O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.077994

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   13.0100    3.0980    0.0000 O   0  0
   12.2530    4.3100    0.0000 O   0  0
    4.5700    2.3330    0.0000 O   0  0
    5.3940    3.7620    0.0000 O   0  0
    9.5200    2.3330    0.0000 C   0  0  1  0  0  0
   10.3440    2.3330    0.0000 C   0  0  1  0  0  0
    9.1070    1.6190    0.0000 C   0  0  2  0  0  0
   10.7570    1.6190    0.0000 C   0  0  1  0  0  0
    9.5200    0.9040    0.0000 C   0  0
   10.3440    0.9040    0.0000 C   0  0
    9.1070    3.0480    0.0000 C   0  0
   10.7570    3.0480    0.0000 C   0  0
    8.2820    1.6190    0.0000 C   0  0
   11.5820    1.6190    0.0000 C   0  0
    7.8700    2.3330    0.0000 C   0  0  1  0  0  0
   11.5820    3.0480    0.0000 C   0  0  2  0  0  0
    8.2820    3.0480    0.0000 C   0  0
    9.9320    3.0480    0.0000 C   0  0
   11.9940    2.3330    0.0000 C   0  0
    8.6940    0.9040    0.0000 C   0  0
   11.1700    0.9040    0.0000 C   0  0
    7.0440    2.3330    0.0000 C   0  0
    7.8700    0.9040    0.0000 C   0  0
    7.4570    3.0480    0.0000 C   0  0
   11.6110    3.8720    0.0000 C   0  0
   12.2820    3.4850    0.0000 C   0  0
    6.6320    1.6190    0.0000 C   0  0
    7.0440    0.9040    0.0000 C   0  0
    6.6320    3.0480    0.0000 C   0  0
    5.8070    1.6190    0.0000 C   0  0
    5.8070    3.0480    0.0000 C   0  0
    5.3940    2.3330    0.0000 C   0  0
    5.3940    0.9040    0.0000 C   0  0
  1 26  1  0
  2 26  2  0
  3 32  1  0
  4 31  2  0
  5  6  1  0
  5  7  1  0
  5 11  1  1
  5 18  1  6
  6  8  1  0
  6 12  1  6
  7  9  1  6
  7 13  1  0
  7 20  1  1
  8 10  1  6
  8 14  1  0
  8 21  1  1
  9 10  1  0
 11 17  1  0
 12 16  1  0
 13 15  1  0
 13 23  2  0
 14 19  1  0
 15 17  1  6
 15 22  1  0
 15 24  1  1
 16 19  1  0
 16 25  1  1
 16 26  1  6
 22 27  1  0
 22 29  2  0
 23 28  1  0
 27 28  2  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 32  1  0
M  END
> <Synonyms>
Celastrol

> <Source_Id>
HMDB02385

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Celastrol

> <Canonical_Smiles>
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O

> <MMDid>
12759

> <Molecular_Formula>
C29H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.27701

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   28.1100  -18.5980    0.0000 B   0  0
M  END
> <Synonyms>
Boron

> <Source_Id>
HMDB02386

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Boron

> <Canonical_Smiles>
B

> <MMDid>
12760

> <Molecular_Formula>
BH3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
13.036412

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   12.8910    2.6990    0.0000 O   0  0
   13.0820    1.9350    0.0000 O   0  0
   12.3240    0.7230    0.0000 O   0  0
    9.1790    1.9850    0.0000 C   0  0  2  0  0  0
    9.5910    2.6990    0.0000 C   0  0  1  0  0  0
    8.3540    1.9850    0.0000 C   0  0  1  0  0  0
   10.4160    2.6990    0.0000 C   0  0  2  0  0  0
   10.8290    1.9850    0.0000 C   0  0  1  0  0  0
    9.5910    1.2700    0.0000 C   0  0
    7.9410    2.6990    0.0000 C   0  0
    7.1160    2.6990    0.0000 C   0  0  1  0  0  0
    6.7040    1.9850    0.0000 C   0  0  1  0  0  0
   10.4160    1.2700    0.0000 C   0  0
    7.9410    1.2700    0.0000 C   0  0
    9.1790    3.4140    0.0000 C   0  0
   11.6540    1.9850    0.0000 C   0  0  1  0  0  0
   10.8290    3.4140    0.0000 C   0  0
    7.1160    1.2700    0.0000 C   0  0
    8.7660    1.2700    0.0000 C   0  0
    8.3540    3.4140    0.0000 C   0  0
    6.7040    3.4140    0.0000 C   0  0  2  0  0  0
    8.2670    1.1640    0.0000 C   0  0
   10.0040    3.4140    0.0000 C   0  0
   12.0660    2.6990    0.0000 C   0  0  1  0  0  0
   11.6540    3.4140    0.0000 C   0  0
    5.8790    1.9850    0.0000 C   0  0
    5.8790    3.4140    0.0000 C   0  0  1  0  0  0
    5.4660    2.6990    0.0000 C   0  0
    6.2910    1.2700    0.0000 C   0  0
   11.6820    1.1600    0.0000 C   0  0
   12.3530    1.5480    0.0000 C   0  0
    7.1160    4.1280    0.0000 C   0  0
    5.4660    4.1280    0.0000 C   0  0
 24  1  1  1
  2 31  1  0
  3 31  2  0
  4  5  1  0
  4  6  1  0
  4  9  1  1
  4 19  1  6
  5  7  1  0
  5 15  1  6
  6 10  1  0
  6 14  1  6
  6 22  1  1
  7  8  1  0
  7 17  1  1
  7 23  1  6
  8 13  1  6
  8 16  1  0
  9 13  1  0
 11 10  1  1
 10 20  2  0
 11 12  1  0
 11 21  1  0
 12 18  1  1
 12 26  1  0
 12 29  1  6
 14 18  1  0
 15 20  1  0
 16 24  1  0
 16 30  1  1
 16 31  1  6
 17 25  1  0
 21 27  1  0
 21 32  1  6
 24 25  1  0
 26 28  1  0
 27 28  1  0
 27 33  1  1
M  END
> <Synonyms>
Boswellic acid

> <Source_Id>
HMDB02388

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Boswellic acid

> <Canonical_Smiles>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2[C@H]1C

> <MMDid>
12761

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
   12.9540    2.0820    0.0000 O   0  0
    5.5290    0.6530    0.0000 O   0  0
    9.2420    1.3680    0.0000 C   0  0  2  0  0  0
    9.6540    2.0820    0.0000 C   0  0  1  0  0  0
   10.4790    2.0820    0.0000 C   0  0  2  0  0  0
    8.4170    1.3680    0.0000 C   0  0  1  0  0  0
   10.8920    1.3680    0.0000 C   0  0  1  0  0  0
    9.6540    0.6530    0.0000 C   0  0
    8.0040    2.0820    0.0000 C   0  0
    7.1790    2.0820    0.0000 C   0  0  1  0  0  0
   10.4790    0.6530    0.0000 C   0  0
    6.7670    1.3680    0.0000 C   0  0  1  0  0  0
   11.7170    1.3680    0.0000 C   0  0
    8.0040    0.6530    0.0000 C   0  0
    9.2420    2.7970    0.0000 C   0  0
   10.8920    2.7970    0.0000 C   0  0
    7.1790    0.6530    0.0000 C   0  0
    8.8290    0.6530    0.0000 C   0  0
    8.4170    2.7970    0.0000 C   0  0
    6.7670    2.7970    0.0000 C   0  0  2  0  0  0
   12.1290    2.0820    0.0000 C   0  0  2  0  0  0
   10.0670    2.7970    0.0000 C   0  0
    8.3300    0.5470    0.0000 C   0  0
   11.7170    2.7970    0.0000 C   0  0
    5.9420    1.3680    0.0000 C   0  0
    5.9420    2.7970    0.0000 C   0  0  1  0  0  0
    5.5290    2.0820    0.0000 C   0  0
    6.3540    0.6530    0.0000 C   0  0
   11.7460    0.5430    0.0000 C   0  0
   12.4160    0.9310    0.0000 C   0  0
    7.1790    3.5110    0.0000 C   0  0
    5.5290    3.5110    0.0000 C   0  0
 21  1  1  6
  2 28  1  0
  3  4  1  0
  3  6  1  0
  3  8  1  1
  3 18  1  6
  4  5  1  0
  4 15  1  6
  5  7  1  0
  5 16  1  1
  5 22  1  6
  6  9  1  0
  6 14  1  6
  6 23  1  1
  7 11  1  6
  7 13  1  0
  8 11  1  0
 10  9  1  1
  9 19  2  0
 10 12  1  0
 10 20  1  0
 12 17  1  1
 12 25  1  0
 12 28  1  6
 13 21  1  0
 13 29  1  0
 13 30  1  0
 14 17  1  0
 15 19  1  0
 16 24  1  0
 20 26  1  0
 20 31  1  6
 21 24  1  0
 25 27  1  0
 26 27  1  0
 26 32  1  1
M  END
> <Synonyms>
Uvaol

> <Source_Id>
HMDB02391

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Uvaol

> <Canonical_Smiles>
C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C

> <MMDid>
12762

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
   12.9110    2.1660    0.0000 O   0  0
   12.0860    3.5950    0.0000 O   0  0
    5.4860    0.7370    0.0000 O   0  0
    6.7240    0.0220    0.0000 O   0  0
    9.1990    1.4510    0.0000 C   0  0  2  0  0  0
    9.6110    2.1660    0.0000 C   0  0  1  0  0  0
   10.4360    2.1660    0.0000 C   0  0  2  0  0  0
    8.3740    1.4510    0.0000 C   0  0  1  0  0  0
   10.8490    1.4510    0.0000 C   0  0  1  0  0  0
    9.6110    0.7370    0.0000 C   0  0
   10.4360    0.7370    0.0000 C   0  0
    7.9610    2.1660    0.0000 C   0  0
   11.6740    1.4510    0.0000 C   0  0
    7.1360    2.1660    0.0000 C   0  0  1  0  0  0
    9.1990    2.8800    0.0000 C   0  0
   10.8490    2.8800    0.0000 C   0  0
    7.9610    0.7370    0.0000 C   0  0
    6.7240    1.4510    0.0000 C   0  0  1  0  0  0
    8.7860    0.7370    0.0000 C   0  0
    7.1360    0.7370    0.0000 C   0  0
   12.0860    2.1660    0.0000 C   0  0  2  0  0  0
   10.0240    2.8800    0.0000 C   0  0
   11.6740    2.8800    0.0000 C   0  0  2  0  0  0
    8.3740    2.8800    0.0000 C   0  0
    8.2880    0.6310    0.0000 C   0  0
    6.7240    2.8800    0.0000 C   0  0
    5.8990    1.4510    0.0000 C   0  0
    5.8990    2.8800    0.0000 C   0  0
   11.7030    0.6270    0.0000 C   0  0
   12.3740    1.0140    0.0000 C   0  0
    5.4860    2.1660    0.0000 C   0  0
    6.3110    0.7370    0.0000 C   0  0
    5.8700    3.7050    0.0000 C   0  0
    5.1990    3.3180    0.0000 C   0  0
 21  1  1  6
 23  2  1  1
  3 32  1  0
  4 32  2  0
  5  6  1  0
  5  8  1  0
  5 10  1  1
  5 19  1  6
  6  7  1  0
  6 15  1  6
  7  9  1  0
  7 16  1  1
  7 22  1  6
  8 12  1  0
  8 17  1  6
  8 25  1  1
  9 11  1  6
  9 13  1  0
 10 11  1  0
 12 14  1  0
 12 24  2  0
 13 21  1  0
 13 29  1  0
 13 30  1  0
 14 18  1  0
 14 26  1  1
 15 24  1  0
 16 23  1  0
 17 20  1  0
 18 20  1  1
 18 27  1  0
 18 32  1  6
 21 23  1  0
 26 28  1  0
 27 31  1  0
 28 31  1  0
 28 33  1  0
 28 34  1  0
M  END
> <Synonyms>
Maslinic acid

> <Source_Id>
HMDB02392

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Maslinic acid

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
12763

> <Molecular_Formula>
C30H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.35526

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   -3.7170    1.8980    0.0000 C   0  0
   -4.2690    1.2850    0.0000 C   0  0
   -4.0140    0.5010    0.0000 C   0  0
   -3.2070    0.3290    0.0000 C   0  0
   -2.6550    0.9420    0.0000 C   0  0  2  0  0  0
   -2.9100    1.7270    0.0000 C   0  0
   -2.9520   -0.4550    0.0000 C   0  0
   -2.1450   -0.6270    0.0000 C   0  0
   -1.5930   -0.0140    0.0000 C   0  0  2  0  0  0
   -1.8480    0.7710    0.0000 C   0  0  2  0  0  0
   -0.7860   -0.1850    0.0000 C   0  0  1  0  0  0
   -0.2340    0.4280    0.0000 C   0  0  2  0  0  0
   -0.4890    1.2120    0.0000 C   0  0
   -1.2960    1.3840    0.0000 C   0  0
   -0.3740   -0.9000    0.0000 C   0  0
    0.4330   -0.7280    0.0000 C   0  0
    0.5200    0.0920    0.0000 C   0  0
    1.2340    0.5050    0.0000 C   0  0  1  0  0  0
    1.9480    0.0920    0.0000 C   0  0
    2.6630    0.5050    0.0000 C   0  0
    3.3780    0.0920    0.0000 C   0  0
    4.0920    0.5050    0.0000 C   0  0
    4.0920    1.3300    0.0000 C   0  0
    4.8060    0.0920    0.0000 C   0  0
   -2.1030    1.5560    0.0000 C   0  0
    0.3790    0.9800    0.0000 C   0  0
    1.2340    1.3300    0.0000 C   0  0
   -5.0760    1.4570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 28  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  2  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 26  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 27  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <Synonyms>
Cholesta-4,6-dien-3-one

> <Source_Id>
HMDB02394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholesta-4,6-dien-3-one

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12764

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    1.9920    0.4760    0.0000 O   0  0
    1.2780    1.7140    0.0000 O   0  0
    6.9940    1.7140    0.0000 C   0  0
    4.1360    1.7140    0.0000 C   0  0
    9.8520    1.7140    0.0000 C   0  0
    6.2790    1.3010    0.0000 C   0  0
    7.7080    1.3010    0.0000 C   0  0
    4.8500    1.3010    0.0000 C   0  0
    9.1370    1.3010    0.0000 C   0  0
    5.5650    1.7140    0.0000 C   0  0
    8.4230    1.7140    0.0000 C   0  0
    3.4210    1.3010    0.0000 C   0  0
    2.7070    1.7140    0.0000 C   0  0
    6.9940    2.5380    0.0000 C   0  0
    4.1360    2.5380    0.0000 C   0  0
   10.5660    1.3010    0.0000 C   0  0
    9.8520    2.5380    0.0000 C   0  0
    1.9920    1.3010    0.0000 C   0  0
  1 18  1  0
  2 18  2  0
  3  6  1  0
  3  7  1  0
  3 14  1  0
  4  8  1  0
  4 12  1  0
  4 15  1  0
  5  9  1  0
  5 16  1  0
  5 17  1  0
  6 10  1  0
  7 11  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 13 18  1  0
M  END
> <Synonyms>
Trimethyltridecanoic acid
LMFA01020249

> <Source_Id>
HMDB02396
LMFA01020249

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Trimethyltridecanoic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)O

> <MMDid>
12765

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    8.2080   -1.0230    0.0000 S   0  0
    5.3500   -1.0230    0.0000 O   0  0
   11.0650   -0.1980    0.0000 O   0  0
    8.2080   -0.1980    0.0000 O   0  0
    6.0640   -2.2610    0.0000 O   0  0
   11.7800   -1.4360    0.0000 O   0  0
    6.7780   -0.1980    0.0000 N   0  0
   10.3510   -2.2610    0.0000 N   0  0
    6.7780   -1.0230    0.0000 C   0  0  1  0  0  0
   10.3510   -1.4360    0.0000 C   0  0  1  0  0  0
    7.4930   -1.4360    0.0000 C   0  0
    8.9220   -1.4360    0.0000 C   0  0
    9.6360   -1.0230    0.0000 C   0  0
    6.0640   -1.4360    0.0000 C   0  0
   11.0650   -1.0230    0.0000 C   0  0
  1  4  2  0
  1 11  1  0
  1 12  1  0
  2 14  1  0
  3 15  1  0
  5 14  2  0
  6 15  2  0
  9  7  1  1
 10  8  1  1
  9 11  1  0
  9 14  1  0
 10 13  1  0
 10 15  1  0
 12 13  1  0
M  END
> <Synonyms>
Cystathionine sulfoxide

> <Source_Id>
HMDB02399

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cystathionine sulfoxide

> <Canonical_Smiles>
N[C@@H](CCS(=O)C[C@H](N)C(=O)O)C(=O)O

> <MMDid>
12766

> <Molecular_Formula>
C7H14N2O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.062344

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -0.6120   -1.7380    0.0000 C   0  0
    0.1020   -1.3260    0.0000 C   0  0
    0.8160   -1.7380    0.0000 N   0  0
    1.5310   -1.3260    0.0000 C   0  0
    1.5310   -0.5010    0.0000 O   0  0
    2.2460   -1.7380    0.0000 C   0  0
    2.9600   -1.3260    0.0000 C   0  0
    3.6740   -1.7380    0.0000 C   0  0
    3.6740   -2.5630    0.0000 C   0  0
    2.9600   -2.9760    0.0000 C   0  0
    2.2460   -2.5630    0.0000 C   0  0
   -1.3270   -1.3260    0.0000 O   0  0
   -0.6120   -2.5630    0.0000 O   0  0
    0.1020   -0.5010    0.0000 O   0  0
  1  2  1  0
  1 12  2  0
  1 13  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Synonyms>
Alpha-Hydroxyhippuric acid

> <Source_Id>
HMDB02404

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Alpha-Hydroxyhippuric acid

> <Canonical_Smiles>
OC(NC(=O)c1ccccc1)C(=O)O

> <MMDid>
12767

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
   16.1950   -4.6220    0.0000 C   0  0
   15.6430   -5.2350    0.0000 C   0  0  2  0  0  0
   15.8980   -6.0190    0.0000 C   0  0
   16.7050   -6.1910    0.0000 C   0  0  2  0  0  0
   17.2570   -5.5780    0.0000 C   0  0  2  0  0  0
   17.0020   -4.7930    0.0000 C   0  0
   16.9600   -6.9760    0.0000 C   0  0
   17.7670   -7.1470    0.0000 C   0  0  1  0  0  0
   18.3190   -6.5340    0.0000 C   0  0  2  0  0  0
   18.0640   -5.7490    0.0000 C   0  0  2  0  0  0
   19.1260   -6.7060    0.0000 C   0  0  1  0  0  0
   19.6780   -6.0920    0.0000 C   0  0  2  0  0  0
   19.4230   -5.3080    0.0000 C   0  0
   18.6160   -5.1360    0.0000 C   0  0
   19.5380   -7.4200    0.0000 C   0  0
   20.3450   -7.2480    0.0000 C   0  0
   20.4320   -6.4280    0.0000 C   0  0  2  0  0  0
   14.8360   -5.0630    0.0000 O   0  0
   20.2910   -5.5400    0.0000 C   0  0
   21.1460   -6.0150    0.0000 C   0  0  1  0  0  0
   17.8090   -4.9650    0.0000 C   0  0
   14.5810   -4.2790    0.0000 S   0  0
   15.3660   -4.0240    0.0000 O   0  0
   13.7960   -4.5340    0.0000 O   0  0
   14.3260   -3.4940    0.0000 O   0  0
   21.8600   -6.4280    0.0000 C   0  0
   22.5750   -6.0150    0.0000 C   0  0
   23.2900   -6.4280    0.0000 C   0  0
   24.0040   -6.0150    0.0000 N   0  0
   24.7180   -6.4280    0.0000 C   0  0
   21.1460   -5.1900    0.0000 C   0  0
   18.0220   -7.9320    0.0000 O   0  0
   23.2900   -7.2530    0.0000 O   0  0
   25.4330   -6.0150    0.0000 C   0  0
   25.4330   -5.1900    0.0000 O   0  0
   26.1470   -6.4280    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 32  1  1
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 18 22  1  0
 20 26  1  0
 20 31  1  6
 22 23  1  0
 22 24  2  0
 22 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  1  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Synonyms>
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine

> <Source_Id>
HMDB02409

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12768

> <Molecular_Formula>
C26H43NO8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.27094

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   14.2250   -4.8970    0.0000 C   0  0  1  0  0  0
   13.9450   -4.1210    0.0000 C   0  0  2  0  0  0
   12.6010   -4.6060    0.0000 C   0  0  1  0  0  0
   13.1320   -3.9760    0.0000 C   0  0  1  0  0  0
   11.7890   -4.4610    0.0000 C   0  0  1  0  0  0
   15.0500   -4.8700    0.0000 C   0  0  2  0  0  0
   13.6930   -5.5280    0.0000 C   0  0  2  0  0  0
   12.8810   -5.3820    0.0000 C   0  0
   14.5960   -3.6140    0.0000 C   0  0
   15.2790   -4.0770    0.0000 C   0  0
   12.8520   -3.2000    0.0000 C   0  0  1  0  0  0
   11.5080   -3.6850    0.0000 C   0  0  2  0  0  0
   12.0400   -3.0540    0.0000 C   0  0
   15.5560   -5.5210    0.0000 C   0  0  1  0  0  0
   14.5850   -5.6390    0.0000 C   0  0
   12.0690   -5.2370    0.0000 C   0  0
   11.2570   -5.0920    0.0000 C   0  0
   16.8800   -6.0600    0.0000 C   0  0
   16.3730   -5.4080    0.0000 C   0  0
   10.6960   -3.5400    0.0000 C   0  0
   15.2450   -6.2860    0.0000 C   0  0
   17.6970   -5.9470    0.0000 C   0  0
   18.0080   -5.1830    0.0000 O   0  0
   10.4450   -4.9470    0.0000 C   0  0
   10.1640   -4.1710    0.0000 C   0  0  1  0  0  0
   18.2030   -6.5980    0.0000 O   0  0
   13.9730   -6.3030    0.0000 O   0  0
   13.3840   -2.5690    0.0000 O   0  0
    9.3520   -4.0260    0.0000 O   0  0
   14.1960   -2.7140    0.0000 S   0  0
   14.0510   -3.5260    0.0000 O   0  0
   14.3410   -1.9020    0.0000 O   0  0
   15.0080   -2.8600    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1 15  1  6
  2  4  1  0
  2  9  1  6
  3  4  1  0
  3  5  1  0
  3  8  1  6
  4 11  1  1
  5 12  1  0
  5 16  1  6
  5 17  1  1
  6 10  1  0
  6 14  1  6
  7  8  1  0
  7 27  1  1
  9 10  1  0
 11 13  1  0
 11 28  1  1
 12 13  1  1
 12 20  1  0
 14 19  1  0
 14 21  1  1
 17 24  1  0
 18 19  1  0
 18 22  1  0
 20 25  1  0
 22 23  1  0
 22 26  2  0
 24 25  1  0
 25 29  1  1
 28 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
M  END
> <Synonyms>
7-Sulfocholic acid

> <Source_Id>
HMDB02421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-Sulfocholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(=O)(=O)O

> <MMDid>
12769

> <Molecular_Formula>
C24H40O8S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.244391

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
   11.1930   -4.6210    0.0000 C   0  0
   11.9080   -4.2090    0.0000 C   0  0  2  0  0  0
   12.6220   -4.6210    0.0000 C   0  0
   13.3370   -4.2090    0.0000 C   0  0
   14.0510   -4.6210    0.0000 C   0  0
   14.7660   -4.2090    0.0000 N   0  0
   15.4800   -4.6210    0.0000 C   0  0
   16.1950   -4.2090    0.0000 C   0  0
   16.9090   -4.6210    0.0000 S   0  0
    9.5840   -1.0590    0.0000 C   0  0  2  0  0  0
    9.8390   -0.2750    0.0000 C   0  0  1  0  0  0
    8.7770   -1.2310    0.0000 C   0  0
    9.2870    0.3380    0.0000 C   0  0
    8.2250   -0.6180    0.0000 C   0  0
    8.4800    0.1670    0.0000 C   0  0
   10.9430   -1.5010    0.0000 C   0  0  2  0  0  0
   11.1980   -0.7160    0.0000 C   0  0
   10.1360   -1.6720    0.0000 C   0  0  2  0  0  0
   10.6460   -0.1030    0.0000 C   0  0
   11.2400   -2.8990    0.0000 C   0  0  2  0  0  0
   11.4950   -2.1140    0.0000 C   0  0  1  0  0  0
   10.4330   -3.0700    0.0000 C   0  0
    9.8810   -2.4570    0.0000 C   0  0
   11.9080   -3.3840    0.0000 C   0  0  2  0  0  0
   12.5750   -2.8990    0.0000 C   0  0
   12.3200   -2.1140    0.0000 C   0  0
   11.0690   -3.7060    0.0000 C   0  0
    9.3290   -1.8440    0.0000 C   0  0
   14.0510   -5.4460    0.0000 O   0  0
    7.8860    2.9620    0.0000 C   0  0  2  0  0  0
    8.6930    3.1340    0.0000 C   0  0  2  0  0  0
    7.6310    2.1780    0.0000 O   0  0
    7.3340    3.5750    0.0000 C   0  0
    9.2450    2.5210    0.0000 C   0  0  1  0  0  0
    8.9480    3.9180    0.0000 O   0  0
    8.1830    1.5640    0.0000 C   0  0  2  0  0  0
    8.9900    1.7360    0.0000 C   0  0  2  0  0  0
   10.0520    2.6920    0.0000 O   0  0
    7.9280    0.7800    0.0000 O   0  0
    9.5420    1.1230    0.0000 O   0  0
   16.4970   -5.3360    0.0000 O   0  0
   17.3220   -3.9070    0.0000 O   0  0
   17.6240   -5.0340    0.0000 O   0  0
    6.5270    3.4040    0.0000 O   0  0
    7.5890    4.3600    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
 24  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 29  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 41  2  0
  9 42  2  0
  9 43  1  0
 10 11  1  0
 10 12  1  1
 10 18  1  0
 10 28  1  6
 11 13  1  0
 11 19  1  1
 12 14  1  0
 13 15  1  0
 14 15  1  0
 15 39  1  0
 16 17  1  1
 16 18  1  0
 16 21  1  0
 17 19  1  0
 18 23  1  6
 20 21  1  0
 20 22  1  1
 20 24  1  0
 20 27  1  6
 21 26  1  6
 22 23  1  0
 24 25  1  0
 25 26  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  6
 31 34  1  0
 31 35  1  1
 32 36  1  0
 33 44  2  0
 33 45  1  0
 34 37  1  0
 34 38  1  6
 36 37  1  0
 36 39  1  6
 37 40  1  1
M  END
> <Synonyms>
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid

> <Source_Id>
HMDB02429

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12770

> <Molecular_Formula>
C32H53NO11S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.333935

$$$$

  SciTegic01210910592D

 40 44  0  0  1  0            999 V2000
   13.4160   -7.1120    0.0000 C   0  0  1  0  0  0
   13.1360   -6.3360    0.0000 C   0  0  2  0  0  0
   11.7920   -6.8210    0.0000 C   0  0  1  0  0  0
   12.3240   -6.1910    0.0000 C   0  0  1  0  0  0
   10.9800   -6.6760    0.0000 C   0  0  1  0  0  0
   14.2410   -7.0850    0.0000 C   0  0  2  0  0  0
   12.8840   -7.7420    0.0000 C   0  0
   12.0720   -7.5970    0.0000 C   0  0
   13.7870   -5.8300    0.0000 C   0  0
   14.4700   -6.2920    0.0000 C   0  0
   12.0440   -5.4150    0.0000 C   0  0  1  0  0  0
   10.7000   -5.9000    0.0000 C   0  0  2  0  0  0
   11.2310   -5.2700    0.0000 C   0  0
   14.7470   -7.7360    0.0000 C   0  0  1  0  0  0
   13.7760   -7.8540    0.0000 C   0  0
   11.2600   -7.4520    0.0000 C   0  0
   10.4480   -7.3070    0.0000 C   0  0
   16.0710   -8.2750    0.0000 C   0  0
   15.5640   -7.6240    0.0000 C   0  0
    9.8880   -5.7550    0.0000 C   0  0
   14.4360   -8.5000    0.0000 C   0  0
   16.8880   -8.1620    0.0000 C   0  0
   17.1990   -7.3980    0.0000 O   0  0
    9.6360   -7.1620    0.0000 C   0  0
    9.3560   -6.3860    0.0000 C   0  0  1  0  0  0
   17.3940   -8.8130    0.0000 O   0  0
   12.5750   -4.7840    0.0000 O   0  0
    8.5440   -6.2400    0.0000 O   0  0
    8.0120   -6.8710    0.0000 C   0  0
    7.2000   -6.7260    0.0000 C   0  0  1  0  0  0
    8.2920   -7.6470    0.0000 O   0  0
    6.6680   -7.3570    0.0000 C   0  0  2  0  0  0
    7.7600   -8.2780    0.0000 C   0  0  1  0  0  0
    6.9480   -8.1330    0.0000 C   0  0  1  0  0  0
    8.0400   -9.0540    0.0000 C   0  0
    7.5090   -9.6840    0.0000 O   0  0
    8.8530   -9.1990    0.0000 O   0  0
    6.4160   -8.7630    0.0000 O   0  0
    5.8560   -7.2120    0.0000 O   0  0
    6.9190   -5.9500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  1
  1 15  1  6
  2  4  1  0
  2  9  1  6
  3  4  1  0
  3  5  1  0
  3  8  1  6
  4 11  1  1
  5 12  1  0
  5 16  1  6
  5 17  1  1
  6 10  1  0
  6 14  1  6
  7  8  1  0
  9 10  1  0
 11 13  1  0
 11 27  1  1
 12 13  1  0
 12 20  1  1
 14 19  1  0
 14 21  1  1
 17 24  1  0
 18 19  1  0
 18 22  1  0
 20 25  1  0
 22 23  1  0
 22 26  2  0
 24 25  1  0
 25 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 40  1  1
 31 33  1  0
 32 34  1  0
 32 39  1  6
 33 34  1  0
 33 35  1  6
 34 38  1  1
 35 36  2  0
 35 37  1  0
M  END
> <Synonyms>
(3a,5b,7a)-23-carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid

> <Source_Id>
HMDB02430

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3a,5b,7a)-23-carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12771

> <Molecular_Formula>
C30H48O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.32475

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
   11.0340   -8.6940    0.0000 C   0  0  2  0  0  0
   11.3140   -9.4700    0.0000 C   0  0  1  0  0  0
   11.5660   -8.0630    0.0000 C   0  0
   12.1260   -9.6150    0.0000 C   0  0
   12.3780   -8.2080    0.0000 C   0  0
   12.6580   -8.9840    0.0000 C   0  0
    9.6900   -9.1790    0.0000 C   0  0  2  0  0  0
    9.9700   -9.9550    0.0000 C   0  0
   10.2220   -8.5490    0.0000 C   0  0  2  0  0  0
   10.7820  -10.1000    0.0000 C   0  0
    8.5980   -8.2580    0.0000 C   0  0  2  0  0  0
    8.8780   -9.0340    0.0000 C   0  0  1  0  0  0
    9.1290   -7.6270    0.0000 C   0  0  1  0  0  0
    9.9410   -7.7730    0.0000 C   0  0
    7.7730   -8.2850    0.0000 C   0  0  2  0  0  0
    7.5440   -9.0770    0.0000 C   0  0
    8.2260   -9.5400    0.0000 C   0  0
    7.2670   -7.6340    0.0000 C   0  0  1  0  0  0
    6.4490   -7.7460    0.0000 C   0  0
    5.9430   -7.0950    0.0000 C   0  0
    5.1260   -7.2080    0.0000 C   0  0
    4.8150   -7.9720    0.0000 O   0  0
    4.6190   -6.5570    0.0000 O   0  0
    7.5780   -6.8690    0.0000 C   0  0
   10.7540   -7.9180    0.0000 C   0  0
    8.2380   -7.5160    0.0000 C   0  0
    8.8490   -6.8520    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  9  1  0
  1 25  1  6
  2  4  1  1
  2 10  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  1
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 14  1  6
 11 12  1  0
 11 13  1  0
 11 15  1  0
 11 26  1  6
 12 17  1  6
 13 14  1  0
 13 27  1  6
 15 16  1  0
 15 18  1  6
 16 17  1  0
 18 19  1  0
 18 24  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
12b-Hydroxy-5b-cholanoic acid
LMST04010016

> <Source_Id>
HMDB02431
LMST04010016

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12b-Hydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12772

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    4.6870   -1.6700    0.0000 O   0  0
    3.4100    2.2580    0.0000 O   0  0
    4.7920    0.5360    0.0000 O   0  0
    4.8390    2.2580    0.0000 O   0  0
    5.0220   -0.9160    0.0000 C   0  0
    4.1250    1.8460    0.0000 C   0  0
    4.5370   -0.2490    0.0000 C   0  0
    4.1250    1.0210    0.0000 C   0  0
    3.7120   -0.2490    0.0000 C   0  0
    3.4570    0.5360    0.0000 C   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
Sumiki's acid

> <Source_Id>
HMDB02432

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sumiki's acid

> <Canonical_Smiles>
OCc1oc(cc1)C(=O)O

> <MMDid>
12773

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   20.9120   -4.2910    0.0000 C   0  0
   21.6260   -3.8780    0.0000 C   0  0
   22.3400   -4.2910    0.0000 C   0  0
   23.0550   -4.7040    0.0000 C   0  0
   23.7690   -4.2910    0.0000 C   0  0
   20.1970   -3.8780    0.0000 O   0  0
   20.9120   -5.1160    0.0000 O   0  0
   21.9280   -5.0060    0.0000 C   0  0
   22.7530   -3.5770    0.0000 C   0  0
   23.7690   -3.4660    0.0000 O   0  0
   24.4840   -4.7040    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  2  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  3  9  1  0
  4  5  1  0
  5 10  2  0
  5 11  1  0
M  END
> <Synonyms>
3,3-Dimethylglutaric acid

> <Source_Id>
HMDB02441

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3,3-Dimethylglutaric acid

> <Canonical_Smiles>
CC(C)(CC(=O)O)CC(=O)O

> <MMDid>
12774

> <Molecular_Formula>
C7H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.07356

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   27.1110   -6.0210    0.0000 C   0  0
   27.3910   -5.2450    0.0000 C   0  0
   26.8590   -4.6140    0.0000 C   0  0
   26.0470   -4.7600    0.0000 C   0  0  2  0  0  0
   25.7670   -5.5360    0.0000 C   0  0  2  0  0  0
   26.2990   -6.1660    0.0000 C   0  0
   25.5150   -4.1290    0.0000 C   0  0
   24.7030   -4.2740    0.0000 C   0  0  1  0  0  0
   24.4230   -5.0500    0.0000 C   0  0  2  0  0  0
   24.9550   -5.6810    0.0000 C   0  0  2  0  0  0
   23.6110   -5.1950    0.0000 C   0  0  1  0  0  0
   23.3300   -5.9710    0.0000 C   0  0  2  0  0  0
   23.8620   -6.6020    0.0000 C   0  0  2  0  0  0
   24.6740   -6.4570    0.0000 C   0  0
   22.9600   -4.6890    0.0000 C   0  0
   22.2770   -5.1520    0.0000 C   0  0
   22.5060   -5.9440    0.0000 C   0  0  2  0  0  0
   22.9710   -6.7140    0.0000 C   0  0
   22.0000   -6.5960    0.0000 C   0  0  1  0  0  0
   25.4870   -6.3120    0.0000 C   0  0
   22.3100   -7.3600    0.0000 C   0  0
   21.8040   -8.0110    0.0000 C   0  0
   22.1150   -8.7750    0.0000 C   0  0
   22.9320   -8.8880    0.0000 O   0  0
   21.1820   -6.4830    0.0000 C   0  0
   24.1710   -3.6430    0.0000 O   0  0
   21.6090   -9.4270    0.0000 O   0  0
   23.5820   -7.3780    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  9  8  1  6
  8 26  1  1
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 13 28  1  6
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 19 25  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 27  2  0
M  END
> <Synonyms>
7b,12a-Dihydroxycholanoic acid
LMST04010051

> <Source_Id>
HMDB02451
LMST04010051

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
7b,12a-Dihydroxycholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12775

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    4.8010   -4.7690    0.0000 C   0  0
    5.5160   -4.3560    0.0000 C   0  0  2  0  0  0
    6.2300   -4.7690    0.0000 C   0  0  1  0  0  0
    6.9450   -4.3560    0.0000 C   0  0
    5.5160   -3.5310    0.0000 O   0  0
    6.2300   -5.5940    0.0000 O   0  0
    6.9450   -3.5310    0.0000 O   0  0
    7.6590   -4.7690    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
M  END
> <Synonyms>
4-Deoxythreonic acid

> <Source_Id>
HMDB02453

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Deoxythreonic acid

> <Canonical_Smiles>
C[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
12776

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    4.9220    0.2260    0.0000 O   0  0
    2.4470   -1.2020    0.0000 O   0  0
    3.6850   -1.9170    0.0000 O   0  0
    4.5100   -0.4880    0.0000 N   0  0
    3.2720    0.2260    0.0000 C   0  0
    3.2720   -1.2020    0.0000 C   0  0
    3.6850   -0.4880    0.0000 C   0  0
  1  4  1  0
  2  6  1  0
  3  6  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
M  END
> <Synonyms>
Pyruvatoxime

> <Source_Id>
HMDB02455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pyruvatoxime

> <Canonical_Smiles>
C\C(=N/O)\C(=O)O

> <MMDid>
12777

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   11.9780   -7.5330    0.0000 C   0  0
   12.6920   -7.9450    0.0000 C   0  0
   11.2630   -7.9450    0.0000 C   0  0
   13.4070   -7.5330    0.0000 C   0  0
   11.2630   -8.7700    0.0000 C   0  0
   10.5490   -7.5330    0.0000 N   0  0
   13.4070   -6.7080    0.0000 O   0  0
   14.1210   -7.9450    0.0000 O   0  0
   10.5490   -9.1830    0.0000 O   0  0
   11.9780   -9.1830    0.0000 O   0  0
   10.5490   -6.7080    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
M  END
> <Synonyms>
Alpha-Ketoglutaric acid oxime

> <Source_Id>
HMDB02467

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Alpha-Ketoglutaric acid oxime

> <Canonical_Smiles>
O\N=C(/CCC(=O)O)\C(=O)O

> <MMDid>
12778

> <Molecular_Formula>
C5H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.032424

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
   18.2820   -2.6490    0.0000 C   0  0
   17.7300   -3.2620    0.0000 C   0  0  2  0  0  0
   17.9850   -4.0470    0.0000 C   0  0
   18.7920   -4.2180    0.0000 C   0  0  2  0  0  0
   19.3440   -3.6050    0.0000 C   0  0  2  0  0  0
   19.0890   -2.8200    0.0000 C   0  0
   19.0470   -5.0030    0.0000 C   0  0
   19.8540   -5.1740    0.0000 C   0  0  2  0  0  0
   20.4060   -4.5610    0.0000 C   0  0  2  0  0  0
   20.1510   -3.7770    0.0000 C   0  0  2  0  0  0
   21.2130   -4.7330    0.0000 C   0  0  1  0  0  0
   21.7650   -4.1200    0.0000 C   0  0  2  0  0  0
   21.5100   -3.3350    0.0000 C   0  0  2  0  0  0
   20.7030   -3.1640    0.0000 C   0  0
   21.6250   -5.4470    0.0000 C   0  0
   22.4320   -5.2760    0.0000 C   0  0
   22.5190   -4.4550    0.0000 C   0  0
   22.3780   -3.5680    0.0000 C   0  0
   19.8960   -2.9920    0.0000 C   0  0
   20.1090   -5.9590    0.0000 O   0  0
   22.0620   -2.7220    0.0000 O   0  0
   16.9230   -3.0900    0.0000 O   0  0
   16.3710   -3.7040    0.0000 C   0  0  1  0  0  0
   16.6260   -4.4880    0.0000 C   0  0  1  0  0  0
   15.5640   -3.5320    0.0000 O   0  0
   16.0740   -5.1010    0.0000 C   0  0  2  0  0  0
   15.0120   -4.1450    0.0000 C   0  0  1  0  0  0
   15.2670   -4.9300    0.0000 C   0  0  1  0  0  0
   14.2050   -3.9740    0.0000 C   0  0
   16.3290   -5.8860    0.0000 O   0  0
   17.4330   -4.6600    0.0000 O   0  0
   14.7150   -5.5430    0.0000 O   0  0
   13.6530   -4.5870    0.0000 O   0  0
   13.9500   -3.1890    0.0000 O   0  0
   23.2330   -4.0430    0.0000 C   0  0  1  0  0  0
   23.9480   -4.4550    0.0000 C   0  0
   24.6620   -4.0430    0.0000 C   0  0
   25.3760   -4.4550    0.0000 C   0  0
   23.2330   -3.2180    0.0000 C   0  0
   26.0910   -4.0430    0.0000 N   0  0
   25.3760   -5.2800    0.0000 O   0  0
   26.8050   -4.4550    0.0000 C   0  0
   27.5200   -4.0430    0.0000 C   0  0
   27.5200   -3.2180    0.0000 O   0  0
   28.2340   -4.4550    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 22  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  8 20  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 13 21  1  6
 15 16  1  0
 16 17  1  0
 17 35  1  0
 23 22  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 31  1  6
 25 27  1  0
 26 28  1  0
 26 30  1  1
 27 28  1  0
 27 29  1  1
 28 32  1  6
 29 33  1  0
 29 34  2  0
 35 36  1  0
 35 39  1  6
 36 37  1  0
 37 38  1  0
 38 40  1  0
 38 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
M  END
> <Synonyms>
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid

> <Source_Id>
HMDB02472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12779

> <Molecular_Formula>
C32H51NO12

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.341129

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
   11.4320  -11.0620    0.0000 C   0  0  2  0  0  0
   10.6250  -11.2340    0.0000 C   0  0  1  0  0  0
   11.9840  -11.6750    0.0000 C   0  0
   10.3700  -12.0180    0.0000 C   0  0
   11.7290  -12.4600    0.0000 C   0  0
   10.9220  -12.6310    0.0000 C   0  0  1  0  0  0
   11.1340   -9.6640    0.0000 C   0  0  2  0  0  0
   10.3280   -9.8360    0.0000 C   0  0  1  0  0  0
   11.6860  -10.2780    0.0000 C   0  0  2  0  0  0
   10.0730  -10.6210    0.0000 C   0  0
   12.1960   -8.7080    0.0000 C   0  0  2  0  0  0
   11.3890   -8.8800    0.0000 C   0  0  1  0  0  0
   12.7480   -9.3210    0.0000 C   0  0  1  0  0  0
   12.4940  -10.1060    0.0000 C   0  0
   12.2830   -7.8880    0.0000 C   0  0  2  0  0  0
   11.5290   -7.5520    0.0000 C   0  0
   10.9770   -8.1650    0.0000 C   0  0
   12.9970   -7.4750    0.0000 C   0  0  1  0  0  0
   13.7120   -7.8880    0.0000 C   0  0
   14.4260   -7.4750    0.0000 C   0  0
   15.1400   -7.8880    0.0000 C   0  0
   15.1400   -8.7130    0.0000 O   0  0
   15.8550   -7.4750    0.0000 N   0  0
   12.9970   -6.6500    0.0000 C   0  0
   12.2390  -10.8910    0.0000 C   0  0
   12.9810   -8.4530    0.0000 C   0  0
   13.5550   -9.1500    0.0000 O   0  0
    9.7760   -9.2230    0.0000 O   0  0
   16.5700   -7.8880    0.0000 C   0  0
   17.2840   -7.4750    0.0000 C   0  0
   17.9980   -7.8880    0.0000 S   0  0
   17.5860   -8.6020    0.0000 O   0  0
   18.4110   -7.1730    0.0000 O   0  0
   18.7130   -8.3000    0.0000 O   0  0
   10.6670  -13.4160    0.0000 S   0  0
   11.4510  -13.6710    0.0000 O   0  0
   10.4120  -14.2010    0.0000 O   0  0
    9.8820  -13.1610    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  9  1  0
  1 25  1  6
  2  4  1  1
  2 10  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6 35  1  1
  7  8  1  1
  7  9  1  0
  7 12  1  0
  8 10  1  0
  8 28  1  1
  9 14  1  6
 11 12  1  0
 11 13  1  0
 11 15  1  0
 11 26  1  6
 12 17  1  6
 13 14  1  0
 13 27  1  6
 15 16  1  6
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 24  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
M  END
> <Synonyms>
Taurochenodeoxycholate-3-sulfate

> <Source_Id>
HMDB02486

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Taurochenodeoxycholate-3-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)S(=O)(=O)O

> <MMDid>
12780

> <Molecular_Formula>
C26H45NO9S2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.253576

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    7.6680    4.2400    0.0000 O   0  0
    7.0780    0.5050    0.0000 O   0  0
    8.3180    5.7500    0.0000 O   0  0
    9.6410    6.2890    0.0000 O   0  0
    7.9190    2.8330    0.0000 C   0  0  1  0  0  0
    7.6390    2.0570    0.0000 C   0  0  2  0  0  0
    6.8270    1.9120    0.0000 C   0  0  1  0  0  0
    6.2950    2.5430    0.0000 C   0  0  1  0  0  0
    5.4830    2.3970    0.0000 C   0  0  2  0  0  0
    8.7440    2.8060    0.0000 C   0  0  2  0  0  0
    7.3870    3.4640    0.0000 C   0  0  1  0  0  0
    6.5750    3.3190    0.0000 C   0  0
    5.2030    1.6220    0.0000 C   0  0  2  0  0  0
    8.2900    1.5510    0.0000 C   0  0
    6.5460    1.1360    0.0000 C   0  0  1  0  0  0
    8.9730    2.0140    0.0000 C   0  0
    5.7340    0.9910    0.0000 C   0  0
    4.9510    3.0280    0.0000 C   0  0
    8.2790    3.5750    0.0000 C   0  0
    9.2500    3.4580    0.0000 C   0  0  1  0  0  0
    4.3900    1.4760    0.0000 C   0  0
    5.7630    3.1730    0.0000 C   0  0
    4.1390    2.8830    0.0000 C   0  0
    3.8590    2.1070    0.0000 C   0  0
    8.9390    4.2220    0.0000 C   0  0
   10.0670    3.3450    0.0000 C   0  0
    9.4460    4.8730    0.0000 C   0  0
    9.1350    5.6370    0.0000 C   0  0
 11  1  1  1
 15  2  1  6
  3 28  1  0
  4 28  2  0
  5  6  1  0
  5 10  1  0
  5 11  1  6
  5 19  1  1
  7  6  1  6
  6 14  1  1
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 12  1  1
  9 13  1  0
  9 18  1  6
  9 22  1  1
 10 16  1  1
 10 20  1  0
 11 12  1  0
 13 17  1  0
 13 21  1  6
 14 16  1  0
 15 17  1  0
 18 23  1  0
 20 25  1  0
 20 26  1  1
 21 24  1  0
 23 24  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Synonyms>
7a,12b-dihydroxy-5b-Cholan-24-oic acid
LMST04010050

> <Source_Id>
HMDB02488
LMST04010050

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
7a,12b-dihydroxy-5b-Cholan-24-oic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12781

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    7.1090    0.4460    0.0000 O   0  0
    8.3480    5.6910    0.0000 O   0  0
    9.6720    6.2290    0.0000 O   0  0
    7.6700    1.9980    0.0000 C   0  0  2  0  0  0
    7.9500    2.7740    0.0000 C   0  0  1  0  0  0
    6.8580    1.8530    0.0000 C   0  0  1  0  0  0
    6.3260    2.4830    0.0000 C   0  0  1  0  0  0
    5.5140    2.3380    0.0000 C   0  0  2  0  0  0
    8.7750    2.7470    0.0000 C   0  0  2  0  0  0
    7.4180    3.4040    0.0000 C   0  0
    5.2330    1.5620    0.0000 C   0  0  2  0  0  0
    6.6060    3.2590    0.0000 C   0  0
    8.3210    1.4920    0.0000 C   0  0
    6.5770    1.0770    0.0000 C   0  0  1  0  0  0
    9.0040    1.9540    0.0000 C   0  0
    5.7650    0.9320    0.0000 C   0  0
    4.9820    2.9690    0.0000 C   0  0
    8.3100    3.5160    0.0000 C   0  0
    9.2810    3.3980    0.0000 C   0  0  1  0  0  0
    4.4210    1.4170    0.0000 C   0  0
    5.7940    3.1140    0.0000 C   0  0
    4.1700    2.8240    0.0000 C   0  0
    3.8890    2.0480    0.0000 C   0  0
    8.9700    4.1620    0.0000 C   0  0
   10.0980    3.2860    0.0000 C   0  0
    9.4760    4.8140    0.0000 C   0  0
    9.1660    5.5780    0.0000 C   0  0
 14  1  1  6
  2 27  1  0
  3 27  2  0
  4  5  1  0
  6  4  1  6
  4 13  1  1
  5  9  1  0
  5 10  1  6
  5 18  1  1
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7 12  1  1
  8 11  1  0
  8 17  1  6
  8 21  1  1
  9 15  1  1
  9 19  1  0
 10 12  1  0
 11 16  1  0
 11 20  1  6
 13 15  1  0
 14 16  1  0
 17 22  1  0
 19 24  1  0
 19 25  1  1
 20 23  1  0
 22 23  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
7a-hydroxy-5b-cholanic acid
LMST04010011

> <Source_Id>
HMDB02492
LMST04010011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
7a-hydroxy-5b-cholanic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12782

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
   11.6520  -10.5660    0.0000 C   0  0
   11.1000  -11.1790    0.0000 C   0  0  2  0  0  0
   11.3550  -11.9640    0.0000 C   0  0
   12.1620  -12.1350    0.0000 C   0  0  2  0  0  0
   12.7140  -11.5220    0.0000 C   0  0  2  0  0  0
   12.4590  -10.7370    0.0000 C   0  0
   12.4170  -12.9200    0.0000 C   0  0
   13.2240  -13.0910    0.0000 C   0  0  2  0  0  0
   13.7760  -12.4780    0.0000 C   0  0  2  0  0  0
   13.5210  -11.6940    0.0000 C   0  0  2  0  0  0
   14.5830  -12.6500    0.0000 C   0  0  1  0  0  0
   15.1350  -12.0360    0.0000 C   0  0  2  0  0  0
   14.8800  -11.2520    0.0000 C   0  0
   14.0730  -11.0800    0.0000 C   0  0
   14.9960  -13.3640    0.0000 C   0  0
   15.8030  -13.1930    0.0000 C   0  0
   15.8890  -12.3720    0.0000 C   0  0  2  0  0  0
   16.6030  -11.9600    0.0000 C   0  0  1  0  0  0
   17.3180  -12.3720    0.0000 C   0  0
   16.6030  -11.1350    0.0000 C   0  0
   18.0320  -11.9600    0.0000 C   0  0
   18.7470  -12.3720    0.0000 C   0  0
   18.7470  -13.1970    0.0000 O   0  0
   19.4610  -11.9600    0.0000 N   0  0
   20.1760  -12.3720    0.0000 C   0  0
   20.8900  -11.9600    0.0000 C   0  0
   20.8900  -11.1350    0.0000 O   0  0
   21.6050  -12.3720    0.0000 O   0  0
   15.7480  -11.4840    0.0000 C   0  0
   13.2660  -10.9090    0.0000 C   0  0
   10.2930  -11.0070    0.0000 O   0  0
   10.0380  -10.2230    0.0000 S   0  0
   10.8230   -9.9680    0.0000 O   0  0
    9.2540  -10.4780    0.0000 O   0  0
    9.7830   -9.4380    0.0000 O   0  0
   13.4790  -13.8760    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 31  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 30  1  1
  7  8  1  0
  9  8  1  6
  8 36  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 29  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 18 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
> <Synonyms>
Glycochenodeoxycholate-3-sulfate

> <Source_Id>
HMDB02497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycochenodeoxycholate-3-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12783

> <Molecular_Formula>
C26H43NO8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.27094

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
    2.4950   -2.7130    0.0000 C   0  0
    1.9430   -3.3260    0.0000 C   0  0  2  0  0  0
    2.1980   -4.1110    0.0000 C   0  0
    3.0050   -4.2820    0.0000 C   0  0  2  0  0  0
    3.5570   -3.6690    0.0000 C   0  0  2  0  0  0
    3.3020   -2.8840    0.0000 C   0  0
    3.2600   -5.0670    0.0000 C   0  0
    4.0670   -5.2380    0.0000 C   0  0  2  0  0  0
    4.6190   -4.6250    0.0000 C   0  0  2  0  0  0
    4.3640   -3.8410    0.0000 C   0  0  2  0  0  0
    5.4260   -4.7970    0.0000 C   0  0  1  0  0  0
    5.9780   -4.1840    0.0000 C   0  0  2  0  0  0
    5.7230   -3.3990    0.0000 C   0  0
    4.9160   -3.2280    0.0000 C   0  0
    5.8380   -5.5110    0.0000 C   0  0
    6.6460   -5.3400    0.0000 C   0  0
    6.7320   -4.5190    0.0000 C   0  0  2  0  0  0
    1.1360   -3.1540    0.0000 O   0  0
    6.5910   -3.6320    0.0000 C   0  0
    7.4460   -4.1070    0.0000 C   0  0  2  0  0  0
    7.4460   -3.2820    0.0000 C   0  0
    8.1610   -4.5190    0.0000 C   0  0
    8.8750   -4.1070    0.0000 C   0  0
    9.5900   -4.5190    0.0000 C   0  0
    4.1090   -3.0560    0.0000 C   0  0
    4.3220   -6.0230    0.0000 O   0  0
   10.3040   -4.1070    0.0000 N   0  0
    3.7700   -6.6360    0.0000 S   0  0
    3.1570   -6.0840    0.0000 O   0  0
    4.3830   -7.1880    0.0000 O   0  0
    3.2180   -7.2490    0.0000 O   0  0
    9.5900   -5.3440    0.0000 O   0  0
   11.0190   -4.5190    0.0000 C   0  0
   11.7330   -4.1070    0.0000 C   0  0
   12.4480   -4.5190    0.0000 S   0  0
   12.0350   -5.2340    0.0000 O   0  0
   12.8600   -3.8050    0.0000 O   0  0
   13.1620   -4.9320    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  1  0
  9  8  1  6
  8 26  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 24 32  2  0
 26 28  1  0
 27 33  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <Synonyms>
Taurochenodeoxycholate-7-sulfate

> <Source_Id>
HMDB02498

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Taurochenodeoxycholate-7-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12784

> <Molecular_Formula>
C26H45NO9S2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.253576

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
   15.0320  -12.0670    0.0000 Br  0  0
   14.2070  -12.0670    0.0000 Br  0  0
  1  2  1  0
M  END
> <Synonyms>
Bromine

> <Source_Id>
HMDB02500

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Bromine

> <Canonical_Smiles>
BrBr

> <MMDid>
12785

> <Molecular_Formula>
Br2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.8366752

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 V   0  0
M  END
> <Synonyms>
Vanadium

> <Source_Id>
HMDB02503

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vanadium

> <Canonical_Smiles>
[V]

> <MMDid>
12786

> <Molecular_Formula>
V

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
49.9471628

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    5.8500   -0.9620    0.0000 C   0  0
    6.1310   -0.1860    0.0000 C   0  0  2  0  0  0
    5.5990    0.4450    0.0000 C   0  0
    4.7870    0.3000    0.0000 C   0  0  2  0  0  0
    4.5060   -0.4760    0.0000 C   0  0  2  0  0  0
    5.0380   -1.1070    0.0000 C   0  0
    4.2550    0.9300    0.0000 C   0  0
    3.4430    0.7850    0.0000 C   0  0
    3.1630    0.0090    0.0000 C   0  0  2  0  0  0
    3.6940   -0.6220    0.0000 C   0  0  2  0  0  0
    2.3500   -0.1360    0.0000 C   0  0  1  0  0  0
    2.0700   -0.9120    0.0000 C   0  0
    2.6020   -1.5430    0.0000 C   0  0  2  0  0  0
    3.4140   -1.3980    0.0000 C   0  0
    1.6990    0.3700    0.0000 C   0  0
    1.0160   -0.0930    0.0000 C   0  0
    1.2460   -0.8850    0.0000 C   0  0
    0.7390   -1.5370    0.0000 C   0  0  1  0  0  0
   -0.0780   -1.4240    0.0000 C   0  0
   -0.3890   -0.6600    0.0000 C   0  0
   -1.2060   -0.5470    0.0000 C   0  0
   -1.7120   -1.1980    0.0000 O   0  0
   -1.5170    0.2180    0.0000 O   0  0
    6.9430   -0.0410    0.0000 O   0  0
    2.3220   -2.3190    0.0000 O   0  0
    1.0500   -2.3010    0.0000 C   0  0
    4.2260   -1.2520    0.0000 C   0  0
    7.4750   -0.6720    0.0000 S   0  0
    6.8440   -1.2030    0.0000 O   0  0
    8.1050   -0.1400    0.0000 O   0  0
    8.0070   -1.3020    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 24  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 27  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 25  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 26  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  2  0
M  END
> <Synonyms>
3-Sulfodeoxycholic acid

> <Source_Id>
HMDB02504

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Sulfodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)C12)OS(=O)(=O)O

> <MMDid>
12787

> <Molecular_Formula>
C23H38O7S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.233826

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    3.8940    0.7500    0.0000 O   0  0
    2.4660   -0.0750    0.0000 O   0  0
    5.3230   -0.0750    0.0000 O   0  0
    5.3230   -4.2000    0.0000 O   0  0
    3.8940   -4.2000    0.0000 O   0  0
    3.1800    1.1630    0.0000 C   0  0
    1.7510   -0.4870    0.0000 C   0  0
    6.0380   -0.4870    0.0000 C   0  0
    4.6090   -3.7870    0.0000 C   0  0
    4.6090   -2.9620    0.0000 C   0  0
    3.8940   -2.5500    0.0000 C   0  0
    3.8940   -0.0750    0.0000 C   0  0
    4.6090   -0.4870    0.0000 C   0  0
    3.1800   -0.4870    0.0000 C   0  0
    3.8940   -1.7250    0.0000 C   0  0
    3.1800   -1.3120    0.0000 C   0  0
    4.6090   -1.3120    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  7  1  0
  2 14  1  0
  3  8  1  0
  3 13  1  0
  4  9  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 15  1  0
 12 13  2  0
 12 14  1  0
 13 17  1  0
 14 16  2  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
3,4,5-Trimethoxycinnamic acid

> <Source_Id>
HMDB02511

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3,4,5-Trimethoxycinnamic acid

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O)cc(OC)c1OC

> <MMDid>
12788

> <Molecular_Formula>
C12H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.084125

$$$$

  SciTegic01210910592D

 39 43  0  0  1  0            999 V2000
    6.3210   -0.0940    0.0000 C   0  0
    6.6010    0.6820    0.0000 C   0  0  1  0  0  0
    6.0690    1.3130    0.0000 C   0  0
    5.2570    1.1680    0.0000 C   0  0  2  0  0  0
    4.9770    0.3920    0.0000 C   0  0  2  0  0  0
    5.5090   -0.2390    0.0000 C   0  0
    4.7250    1.7980    0.0000 C   0  0
    3.9130    1.6530    0.0000 C   0  0
    3.6330    0.8770    0.0000 C   0  0  2  0  0  0
    4.1650    0.2460    0.0000 C   0  0  2  0  0  0
    2.8210    0.7320    0.0000 C   0  0  1  0  0  0
    2.5400   -0.0440    0.0000 C   0  0  2  0  0  0
    3.0720   -0.6750    0.0000 C   0  0
    3.8840   -0.5300    0.0000 C   0  0
    2.1690    1.2380    0.0000 C   0  0
    1.4870    0.7750    0.0000 C   0  0
    1.7160   -0.0170    0.0000 C   0  0
    2.1810   -0.7860    0.0000 C   0  0
    1.2100   -0.6690    0.0000 C   0  0  1  0  0  0
    1.5200   -1.4330    0.0000 C   0  0
    1.0140   -2.0840    0.0000 C   0  0
    1.3250   -2.8480    0.0000 C   0  0
    2.1420   -2.9610    0.0000 O   0  0
    0.8190   -3.5000    0.0000 O   0  0
    7.4130    0.8270    0.0000 O   0  0
    8.2540    3.1550    0.0000 C   0  0  1  0  0  0
    8.7860    2.5240    0.0000 C   0  0  1  0  0  0
    8.5060    1.7480    0.0000 C   0  0  2  0  0  0
    7.6940    1.6030    0.0000 C   0  0  1  0  0  0
    7.1620    2.2340    0.0000 O   0  0
    7.4420    3.0100    0.0000 C   0  0  2  0  0  0
    9.5980    2.6700    0.0000 O   0  0
    6.9100    3.6400    0.0000 C   0  0
    8.5340    3.9310    0.0000 O   0  0
    9.0370    1.1180    0.0000 O   0  0
    4.6960   -0.3840    0.0000 C   0  0
    0.3920   -0.5560    0.0000 C   0  0
    7.1900    4.4160    0.0000 O   0  0
    6.0980    3.4950    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 25  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 36  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 19 37  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 29 25  1  6
 26 27  1  0
 26 31  1  0
 26 34  1  1
 27 28  1  0
 27 32  1  6
 28 29  1  0
 28 35  1  1
 29 30  1  0
 30 31  1  0
 31 33  1  6
 33 38  1  0
 33 39  2  0
M  END
> <Synonyms>
Lithocholate 3-O-glucuronide

> <Source_Id>
HMDB02513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lithocholate 3-O-glucuronide

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12789

> <Molecular_Formula>
C30H48O9

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.329835

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   16.8940   -6.0200    0.0000 S   0  0
   17.6700   -5.7400    0.0000 O   0  0
   16.6140   -5.2440    0.0000 O   0  0
   16.1180   -6.3000    0.0000 O   0  0
   17.1740   -6.7960    0.0000 O   0  0
   18.0150   -9.1240    0.0000 C   0  0  1  0  0  0
   15.5790   -8.6880    0.0000 C   0  0  2  0  0  0
   17.7350   -8.3480    0.0000 C   0  0  2  0  0  0
   16.3910   -8.8330    0.0000 C   0  0  2  0  0  0
   16.9230   -8.2020    0.0000 C   0  0  1  0  0  0
   15.2980   -7.9120    0.0000 C   0  0  2  0  0  0
   16.6420   -7.4260    0.0000 C   0  0
   18.8400   -9.0970    0.0000 C   0  0  2  0  0  0
   17.4830   -9.7540    0.0000 C   0  0
   15.8300   -7.2810    0.0000 C   0  0
   16.6710   -9.6090    0.0000 C   0  0
   18.3860   -7.8410    0.0000 C   0  0
   15.0470   -9.3190    0.0000 C   0  0
   19.0690   -8.3040    0.0000 C   0  0
   17.9070  -11.3890    0.0000 C   0  0
   14.4860   -7.7670    0.0000 C   0  0
   17.0900  -11.5020    0.0000 O   0  0
   19.3460   -9.7480    0.0000 C   0  0  1  0  0  0
   19.0350  -10.5120    0.0000 C   0  0
   18.2180  -10.6250    0.0000 C   0  0
   18.3750   -9.8660    0.0000 C   0  0
   14.2350   -9.1730    0.0000 C   0  0
   13.9540   -8.3970    0.0000 C   0  0  1  0  0  0
   15.8590   -9.4640    0.0000 C   0  0
   18.4130  -12.0410    0.0000 O   0  0
   13.1420   -8.2520    0.0000 O   0  0
   20.1630   -9.6350    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  5 12  1  0
  6  8  1  0
  6 13  1  0
  6 14  1  1
  6 26  1  6
  7  9  1  0
  7 11  1  0
  7 18  1  1
  7 29  1  6
  8 10  1  0
  8 17  1  6
  9 10  1  0
  9 16  1  6
 10 12  1  1
 11 15  1  1
 11 21  1  0
 12 15  1  0
 13 19  1  6
 13 23  1  0
 14 16  1  0
 17 19  1  0
 18 27  1  0
 20 22  2  0
 20 25  1  0
 20 30  1  0
 21 28  1  0
 23 24  1  0
 23 32  1  6
 24 25  1  0
 27 28  1  0
 28 31  1  1
M  END
> <Synonyms>
Chenodeoxycholic acid sulfate

> <Source_Id>
HMDB02522

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chenodeoxycholic acid sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12790

> <Molecular_Formula>
C24H40O7S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.249476

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   -0.4320   -0.7170    0.0000 O   0  0
   -0.6870    0.0670    0.0000 C   0  0
   -0.0190    0.5520    0.0000 C   0  0
    0.6480    0.0670    0.0000 C   0  0
    0.3930   -0.7170    0.0000 C   0  0
   -0.0190    1.3770    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  3  6  2  0
  4  5  1  0
M  END
> <Synonyms>
Oxolan-3-one

> <Source_Id>
HMDB02523

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Oxolan-3-one

> <Canonical_Smiles>
O=C1CCOC1

> <MMDid>
12791

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   24.5880  -11.7710    0.0000 C   0  0
   24.8680  -10.9950    0.0000 C   0  0
   24.3360  -10.3650    0.0000 C   0  0
   23.5240  -10.5100    0.0000 C   0  0  2  0  0  0
   23.2440  -11.2860    0.0000 C   0  0  2  0  0  0
   23.7760  -11.9160    0.0000 C   0  0
   22.9920   -9.8790    0.0000 C   0  0
   22.1800  -10.0240    0.0000 C   0  0  2  0  0  0
   21.9000  -10.8000    0.0000 C   0  0  2  0  0  0
   22.4320  -11.4310    0.0000 C   0  0  2  0  0  0
   21.0880  -10.9450    0.0000 C   0  0  1  0  0  0
   20.8070  -11.7210    0.0000 C   0  0  2  0  0  0
   21.3390  -12.3520    0.0000 C   0  0  2  0  0  0
   22.1510  -12.2070    0.0000 C   0  0
   20.4360  -10.4390    0.0000 C   0  0
   19.7530  -10.9020    0.0000 C   0  0
   19.9830  -11.6940    0.0000 C   0  0  2  0  0  0
   19.4760  -12.3460    0.0000 C   0  0  2  0  0  0
   18.6590  -12.2330    0.0000 C   0  0
   19.7870  -13.1100    0.0000 C   0  0
   19.2810  -13.7610    0.0000 C   0  0
   19.5920  -14.5260    0.0000 C   0  0
   20.4090  -14.6380    0.0000 O   0  0
   19.0850  -15.1770    0.0000 O   0  0
   22.9630  -12.0620    0.0000 C   0  0
   20.4470  -12.4640    0.0000 C   0  0
   21.0590  -13.1280    0.0000 O   0  0
   21.6480   -9.3940    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 25  1  1
  7  8  1  0
  9  8  1  6
  8 28  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 26  1  1
 13 14  1  0
 13 27  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
Isodeoxycholic acid
LMST04010049

> <Source_Id>
HMDB02536
LMST04010049

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Isodeoxycholic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12792

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.9270   -1.0480    0.0000 O   0  0
    1.2700    0.4540    0.0000 O   0  0
    1.8880   -2.2520    0.0000 O   0  0
    2.6590    1.1230    0.0000 O   0  0
    3.5860   -0.8640    0.0000 O   0  0
    4.0470    0.4540    0.0000 O   0  0
    1.7320   -0.8640    0.0000 C   0  0  2  0  0  0
    1.9150   -0.0600    0.0000 C   0  0  1  0  0  0
    2.2460   -1.5090    0.0000 C   0  0  1  0  0  0
    2.6590    0.2980    0.0000 C   0  0  2  0  0  0
    3.0710   -1.5090    0.0000 C   0  0
    3.4020   -0.0600    0.0000 C   0  0
  7  1  1  6
  8  2  1  6
  9  3  1  1
 10  4  1  1
  5 11  1  0
  5 12  1  0
  6 12  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Synonyms>
Galactonolactone

> <Source_Id>
HMDB02541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactonolactone

> <Canonical_Smiles>
O[C@@H]1COC(=O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
12793

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   15.8240  -12.4940    0.0000 C   0  0
   16.5380  -12.0820    0.0000 C   0  0  1  0  0  0
   17.2520  -12.4940    0.0000 C   0  0  2  0  0  0
   17.9670  -12.0820    0.0000 C   0  0  2  0  0  0
   18.6810  -12.4940    0.0000 C   0  0  1  0  0  0
   19.3960  -12.0820    0.0000 C   0  0
   18.6810  -13.3190    0.0000 O   0  0
   19.3960  -11.2570    0.0000 O   0  0
   20.1100  -12.4940    0.0000 O   0  0
   15.1090  -12.0820    0.0000 O   0  0
   16.5380  -11.2570    0.0000 O   0  0
   17.2520  -13.3190    0.0000 O   0  0
   17.9670  -11.2570    0.0000 O   0  0
  1  2  1  0
  1 10  2  0
  2  3  1  0
  2 11  1  6
  3  4  1  0
  3 12  1  6
  4  5  1  0
  4 13  1  1
  5  6  1  0
  5  7  1  1
  6  8  1  0
  6  9  2  0
M  END
> <Synonyms>
Galacturonic acid

> <Source_Id>
HMDB02545

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galacturonic acid

> <Canonical_Smiles>
O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
12794

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 41 45  0  0  1  0            999 V2000
    5.9690   -7.2850    0.0000 C   0  0
    6.7860   -7.1720    0.0000 C   0  0  2  0  0  0
    7.0970   -6.4080    0.0000 C   0  0
    7.9140   -6.2950    0.0000 C   0  0
    8.2250   -5.5310    0.0000 C   0  0
   10.5530   -8.2320    0.0000 C   0  0  2  0  0  0
   10.8330   -9.0080    0.0000 C   0  0  1  0  0  0
   11.0850   -7.6020    0.0000 C   0  0
   11.6460   -9.1540    0.0000 C   0  0
   11.8970   -7.7470    0.0000 C   0  0
   12.1770   -8.5230    0.0000 C   0  0  1  0  0  0
    9.2090   -8.7180    0.0000 C   0  0  2  0  0  0
    9.4890   -9.4940    0.0000 C   0  0  1  0  0  0
    9.7410   -8.0870    0.0000 C   0  0  2  0  0  0
   10.3020   -9.6390    0.0000 C   0  0
    8.1170   -7.7970    0.0000 C   0  0  2  0  0  0
    8.3970   -8.5730    0.0000 C   0  0  1  0  0  0
    8.6480   -7.1660    0.0000 C   0  0  2  0  0  0
    9.4610   -7.3110    0.0000 C   0  0
    7.2920   -7.8240    0.0000 C   0  0  2  0  0  0
    7.0630   -8.6160    0.0000 C   0  0
    7.7460   -9.0790    0.0000 C   0  0
   12.9890   -8.6680    0.0000 O   0  0
   10.2730   -7.4570    0.0000 C   0  0
    7.7570   -7.0540    0.0000 C   0  0
    8.9580  -10.1250    0.0000 O   0  0
    8.3680   -6.3900    0.0000 O   0  0
   13.2410   -7.2620    0.0000 O   0  0
   13.5210   -8.0370    0.0000 C   0  0  2  0  0  0
   13.7730   -6.6310    0.0000 C   0  0  1  0  0  0
   14.3330   -8.1830    0.0000 C   0  0  1  0  0  0
   14.5850   -6.7760    0.0000 C   0  0  2  0  0  0
   14.8650   -7.5520    0.0000 C   0  0  2  0  0  0
   15.6770   -7.6970    0.0000 O   0  0
   15.1170   -6.1450    0.0000 O   0  0
   14.6140   -8.9590    0.0000 O   0  0
   13.4920   -5.8550    0.0000 C   0  0
    7.7180   -4.8800    0.0000 O   0  0
    9.0420   -5.4180    0.0000 O   0  0
   14.0240   -5.2240    0.0000 O   0  0
   12.6800   -5.7100    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
 20  2  1  6
  3  4  1  0
  4  5  1  0
  5 38  2  0
  5 39  1  0
  6  7  1  0
  6  8  1  1
  6 14  1  0
  6 24  1  6
  7  9  1  0
  7 15  1  1
  8 10  1  0
  9 11  1  0
 10 11  1  0
 11 23  1  1
 12 13  1  1
 12 14  1  0
 12 17  1  0
 13 15  1  0
 13 26  1  1
 14 19  1  6
 16 17  1  0
 16 18  1  0
 16 20  1  0
 16 25  1  6
 17 22  1  6
 18 19  1  0
 18 27  1  1
 20 21  1  0
 21 22  1  0
 29 23  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 30 37  1  6
 31 33  1  0
 31 36  1  1
 32 33  1  0
 32 35  1  1
 33 34  1  6
 37 40  2  0
 37 41  1  0
M  END
> <Synonyms>
Cholic acid glucuronide

> <Source_Id>
HMDB02577

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholic acid glucuronide

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12795

> <Molecular_Formula>
C30H48O11

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.319665

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   14.3070   -5.0090    0.0000 C   0  0
   13.7550   -5.6220    0.0000 C   0  0  2  0  0  0
   14.0100   -6.4060    0.0000 C   0  0
   14.8170   -6.5780    0.0000 C   0  0  2  0  0  0
   15.3690   -5.9650    0.0000 C   0  0  2  0  0  0
   15.1140   -5.1800    0.0000 C   0  0
   15.0720   -7.3630    0.0000 C   0  0
   15.8790   -7.5340    0.0000 C   0  0  2  0  0  0
   16.4310   -6.9210    0.0000 C   0  0  2  0  0  0
   16.1760   -6.1360    0.0000 C   0  0  2  0  0  0
   17.2380   -7.0920    0.0000 C   0  0  1  0  0  0
   17.7900   -6.4800    0.0000 C   0  0  2  0  0  0
   17.5350   -5.6950    0.0000 C   0  0
   16.7280   -5.5230    0.0000 C   0  0
   17.6500   -7.8070    0.0000 C   0  0
   18.4570   -7.6360    0.0000 C   0  0
   18.5440   -6.8150    0.0000 C   0  0
   18.4030   -5.9270    0.0000 C   0  0
   15.9210   -5.3520    0.0000 C   0  0
   16.1340   -8.3190    0.0000 O   0  0
   12.9480   -5.4500    0.0000 O   0  0
   12.3960   -6.0630    0.0000 C   0  0  1  0  0  0
   12.6510   -6.8480    0.0000 C   0  0  1  0  0  0
   11.5890   -5.8920    0.0000 O   0  0
   12.0990   -7.4610    0.0000 C   0  0  2  0  0  0
   11.0370   -6.5050    0.0000 C   0  0  1  0  0  0
   11.2920   -7.2900    0.0000 C   0  0  1  0  0  0
   10.2300   -6.3330    0.0000 C   0  0
   12.3540   -8.2460    0.0000 O   0  0
   13.4580   -7.0200    0.0000 O   0  0
   10.7400   -7.9030    0.0000 O   0  0
    9.6780   -6.9460    0.0000 O   0  0
    9.9750   -5.5490    0.0000 O   0  0
   19.2580   -6.4020    0.0000 C   0  0  1  0  0  0
   19.9730   -6.8150    0.0000 C   0  0
   20.6870   -6.4020    0.0000 C   0  0
   21.4020   -6.8150    0.0000 C   0  0
   19.2580   -5.5780    0.0000 C   0  0
   22.1160   -6.4020    0.0000 N   0  0
   21.4020   -7.6400    0.0000 O   0  0
   22.8300   -6.8150    0.0000 C   0  0
   23.5450   -6.4020    0.0000 C   0  0
   23.5450   -5.5780    0.0000 O   0  0
   24.2590   -6.8150    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 21  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  8 20  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 34  1  0
 22 21  1  1
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 30  1  6
 24 26  1  0
 25 27  1  0
 25 29  1  1
 26 27  1  0
 26 28  1  1
 27 31  1  6
 28 32  1  0
 28 33  2  0
 34 35  1  0
 34 38  1  6
 35 36  1  0
 36 37  1  0
 37 39  1  0
 37 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
M  END
> <Synonyms>
Glycochenodeoxycholic acid 3-glucuronide

> <Source_Id>
HMDB02579

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glycochenodeoxycholic acid 3-glucuronide

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12796

> <Molecular_Formula>
C32H51NO11

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.346214

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
    1.4390    0.9210    0.0000 C   0  0
    0.7240    1.3340    0.0000 C   0  0
    2.1530    1.3340    0.0000 S   0  0
    2.5660    0.6190    0.0000 O   0  0
    2.8680    1.7460    0.0000 O   0  0
    1.7410    2.0480    0.0000 O   0  0
    0.0100    0.9210    0.0000 N   0  0
    0.5800   -3.4540    0.0000 C   0  0  2  0  0  0
    0.8350   -2.6700    0.0000 C   0  0
    0.2830   -2.0570    0.0000 C   0  0
   -0.2270   -3.6260    0.0000 C   0  0
   -0.7790   -3.0130    0.0000 C   0  0  1  0  0  0
   -1.5860   -3.1840    0.0000 C   0  0
   -2.1380   -2.5710    0.0000 C   0  0  2  0  0  0
   -1.8830   -1.7860    0.0000 C   0  0
   -2.4350   -1.1730    0.0000 C   0  0
   -3.2600   -1.1730    0.0000 C   0  0
   -3.5150   -0.3890    0.0000 C   0  0
   -2.8480    0.0960    0.0000 C   0  0  2  0  0  0
   -2.8480    0.9210    0.0000 C   0  0  1  0  0  0
   -2.1330    1.3340    0.0000 C   0  0
   -1.4190    0.9210    0.0000 C   0  0
   -0.7040    1.3340    0.0000 C   0  0
   -3.5620    1.3340    0.0000 C   0  0
   -2.1800   -0.3890    0.0000 C   0  0  2  0  0  0
   -2.0090    0.4180    0.0000 C   0  0
   -1.3730   -0.2170    0.0000 C   0  0  2  0  0  0
   -0.8210   -0.8300    0.0000 C   0  0
   -1.0760   -1.6150    0.0000 C   0  0
   -0.5240   -2.2280    0.0000 C   0  0  1  0  0  0
   -0.2690   -1.4440    0.0000 C   0  0
    1.1320   -4.0670    0.0000 O   0  0
    0.8770   -4.8520    0.0000 S   0  0
    0.0920   -4.5970    0.0000 O   0  0
    1.6620   -5.1070    0.0000 O   0  0
    0.6220   -5.6370    0.0000 O   0  0
   -0.7040    2.1590    0.0000 O   0  0
   -1.1180    0.5670    0.0000 O   0  0
   -2.9450   -2.7430    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7 23  1  0
  8  9  1  0
  8 11  1  0
  8 32  1  1
  9 10  1  0
 30 10  1  1
 11 12  1  0
 12 13  1  1
 12 30  1  0
 13 14  1  0
 14 15  1  0
 14 39  1  1
 15 16  1  0
 15 29  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 25  1  0
 20 21  1  0
 20 24  1  6
 21 22  1  0
 22 23  1  0
 23 37  2  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 27 38  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  6
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <Synonyms>
Taurocholic acid 3-sulfate

> <Source_Id>
HMDB02581

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Taurocholic acid 3-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](O)[C@]12C)OS(=O)(=O)O

> <MMDid>
12797

> <Molecular_Formula>
C26H45NO10S2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.248491

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.9080   -1.7280    0.0000 C   0  0  1  0  0  0
    2.1890   -2.5040    0.0000 C   0  0
    3.0010   -2.6490    0.0000 C   0  0
    2.4400   -1.0970    0.0000 C   0  0
    3.2520   -1.2420    0.0000 C   0  0  1  0  0  0
    3.7840   -0.6120    0.0000 C   0  0
    4.5960   -0.7570    0.0000 C   0  0
    4.8760   -1.5330    0.0000 C   0  0  1  0  0  0
    5.6890   -1.6780    0.0000 C   0  0  2  0  0  0
    6.3400   -1.1720    0.0000 C   0  0
    7.0230   -1.6350    0.0000 C   0  0
    6.7930   -2.4270    0.0000 C   0  0  2  0  0  0
    7.3000   -3.0780    0.0000 C   0  0  1  0  0  0
    8.1170   -2.9660    0.0000 C   0  0
    8.6230   -3.6170    0.0000 C   0  0
    9.4410   -3.5040    0.0000 C   0  0
    6.9890   -3.8430    0.0000 C   0  0
    5.9690   -2.4540    0.0000 C   0  0  2  0  0  0
    6.3290   -3.1960    0.0000 C   0  0
    5.4370   -3.0850    0.0000 C   0  0  1  0  0  0
    4.6250   -2.9390    0.0000 C   0  0
    4.3450   -2.1630    0.0000 C   0  0  2  0  0  0
    3.5320   -2.0180    0.0000 C   0  0  1  0  0  0
    3.8130   -2.7940    0.0000 C   0  0
    9.7520   -2.7400    0.0000 O   0  0
    9.9470   -4.1550    0.0000 O   0  0
    5.7170   -3.8600    0.0000 O   0  0
    1.0960   -1.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  6
  2  3  1  0
 23  3  1  1
  4  5  1  0
  5  6  1  1
  5 23  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 27  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  6
M  END
> <Synonyms>
3b,12b-Dihydroxy-5b-cholanoic acid
LMST04010043

> <Source_Id>
HMDB02585
LMST04010043

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3b,12b-Dihydroxy-5b-cholanoic acid

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
12798

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    1.7500   -1.5610    0.0000 C   0  0  2  0  0  0
    2.0300   -2.3370    0.0000 C   0  0
    2.8420   -2.4820    0.0000 C   0  0
    2.2820   -0.9310    0.0000 C   0  0
    3.0940   -1.0760    0.0000 C   0  0  1  0  0  0
    3.6260   -0.4450    0.0000 C   0  0
    4.4380   -0.5900    0.0000 C   0  0  2  0  0  0
    4.7180   -1.3660    0.0000 C   0  0  1  0  0  0
    5.5300   -1.5110    0.0000 C   0  0  2  0  0  0
    6.1820   -1.0050    0.0000 C   0  0
    6.8650   -1.4680    0.0000 C   0  0
    6.6350   -2.2610    0.0000 C   0  0  2  0  0  0
    7.1420   -2.9120    0.0000 C   0  0  1  0  0  0
    7.9590   -2.7990    0.0000 C   0  0
    8.4650   -3.4500    0.0000 C   0  0
    9.2820   -3.3380    0.0000 C   0  0
    6.8310   -3.6760    0.0000 C   0  0
    5.8110   -2.2870    0.0000 C   0  0  2  0  0  0
    6.1710   -3.0300    0.0000 C   0  0
    5.2790   -2.9180    0.0000 C   0  0
    4.4670   -2.7730    0.0000 C   0  0
    4.1860   -1.9970    0.0000 C   0  0  2  0  0  0
    3.3740   -1.8520    0.0000 C   0  0  1  0  0  0
    3.6550   -2.6280    0.0000 C   0  0
    9.5930   -2.5730    0.0000 O   0  0
    9.7890   -3.9890    0.0000 O   0  0
    4.9700    0.0400    0.0000 O   0  0
    0.9380   -1.4160    0.0000 O   0  0
    0.6580   -0.6400    0.0000 S   0  0
    1.4340   -0.3600    0.0000 O   0  0
   -0.1180   -0.9200    0.0000 O   0  0
    0.3770    0.1360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 28  1  1
  2  3  1  0
 23  3  1  1
  5  4  1  1
  5  6  1  0
  5 23  1  0
  6  7  1  0
  8  7  1  1
  7 27  1  1
  8  9  1  0
  8 22  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 25  2  0
 16 26  1  0
 18 19  1  6
 18 20  1  1
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <Synonyms>
Chenodeoxycholic acid 3-sulfate

> <Source_Id>
HMDB02586

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chenodeoxycholic acid 3-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12799

> <Molecular_Formula>
C24H40O7S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.249476

$$$$

  SciTegic01210910592D

 40 44  0  0  1  0            999 V2000
    1.7720   -1.5160    0.0000 C   0  0
    0.9600   -1.3710    0.0000 C   0  0
    0.6790   -0.5950    0.0000 C   0  0  2  0  0  0
    1.2110    0.0360    0.0000 C   0  0
    2.0230   -0.1100    0.0000 C   0  0  1  0  0  0
    2.5550    0.5210    0.0000 C   0  0
    3.3670    0.3760    0.0000 C   0  0
    3.6470   -0.4000    0.0000 C   0  0  1  0  0  0
    4.4600   -0.5450    0.0000 C   0  0  2  0  0  0
    5.1110   -0.0390    0.0000 C   0  0
    5.7940   -0.5020    0.0000 C   0  0
    5.5640   -1.2940    0.0000 C   0  0  2  0  0  0
    6.0710   -1.9460    0.0000 C   0  0  1  0  0  0
    6.8880   -1.8330    0.0000 C   0  0
    7.3940   -2.4840    0.0000 C   0  0
    8.2120   -2.3710    0.0000 C   0  0
    5.7600   -2.7100    0.0000 C   0  0
    4.7400   -1.3210    0.0000 C   0  0  2  0  0  0
    5.1000   -2.0630    0.0000 C   0  0
    4.2080   -1.9520    0.0000 C   0  0  1  0  0  0
    4.4880   -2.7280    0.0000 O   0  0
    3.3960   -1.8060    0.0000 C   0  0
    3.1160   -1.0310    0.0000 C   0  0  2  0  0  0
    2.3030   -0.8850    0.0000 C   0  0  1  0  0  0
    2.5840   -1.6610    0.0000 C   0  0
    8.5220   -1.6070    0.0000 O   0  0
    8.7180   -3.0220    0.0000 O   0  0
   -0.1330   -0.4500    0.0000 O   0  0
   -0.4130    0.3260    0.0000 C   0  0
   -1.2250    0.4710    0.0000 C   0  0  2  0  0  0
   -1.7570   -0.1590    0.0000 O   0  0
   -1.5060    1.2470    0.0000 C   0  0  1  0  0  0
   -2.3180    1.3920    0.0000 O   0  0
   -0.9740    1.8780    0.0000 C   0  0  2  0  0  0
   -1.2540    2.6540    0.0000 O   0  0
   -0.1620    1.7330    0.0000 C   0  0  2  0  0  0
    0.1190    0.9570    0.0000 O   0  0
    0.3700    2.3640    0.0000 C   0  0
    1.1820    2.2180    0.0000 O   0  0
    0.0900    3.1390    0.0000 O   0  0
  1  2  1  0
 24  1  1  1
  2  3  1  0
  3  4  1  0
  3 28  1  1
  4  5  1  0
  5  6  1  1
  5 24  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 23  1  0
  9 10  1  6
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 18  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 16 26  2  0
 16 27  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  6
 28 29  1  0
 29 30  1  0
 29 37  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 36 38  1  1
 38 39  2  0
 38 40  1  0
M  END
> <Synonyms>
Deoxycholic acid 3-glucuronide

> <Source_Id>
HMDB02596

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxycholic acid 3-glucuronide

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
12800

> <Molecular_Formula>
C30H48O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.32475

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   14.5220  -11.4840    0.0000 O   0  0
   15.2370  -11.8960    0.0000 C   0  0
   15.9510  -11.4840    0.0000 C   0  0
   16.6660  -11.0710    0.0000 C   0  0
   15.5390  -10.7690    0.0000 C   0  0
   16.3640  -12.1980    0.0000 O   0  0
   16.6660  -10.2460    0.0000 O   0  0
   17.3800  -11.4840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
M  END
> <Synonyms>
A,b-dihydroxyisobutyric acid

> <Source_Id>
HMDB02601

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A,b-dihydroxyisobutyric acid

> <Canonical_Smiles>
CC(O)(CO)C(=O)O

> <MMDid>
12801

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
   11.2700   -6.4710    0.0000 S   0  0
   11.0150   -5.6860    0.0000 O   0  0
   10.4850   -6.7260    0.0000 O   0  0
   10.7080   -1.5230    0.0000 O   0  0
   11.5250   -7.2550    0.0000 O   0  0
   12.0550   -6.2160    0.0000 O   0  0
    9.9930   -0.2850    0.0000 O   0  0
   12.8510    0.5400    0.0000 O   0  0
   12.1370   -0.6980    0.0000 N   0  0
   14.9950   -0.6980    0.0000 C   0  0  1  0  0  0
   14.2800   -0.2850    0.0000 C   0  0
   11.4220   -0.2850    0.0000 C   0  0
   13.5660   -0.6980    0.0000 C   0  0
   15.7090   -0.2850    0.0000 C   0  0
   14.1560   -1.2000    0.0000 C   0  0
   12.4160   -3.0620    0.0000 C   0  0
   14.3270   -2.0070    0.0000 C   0  0  1  0  0  0
   12.6710   -3.8470    0.0000 C   0  0  1  0  0  0
   11.5670   -5.0730    0.0000 C   0  0  1  0  0  0
   14.9950   -1.5230    0.0000 C   0  0  2  0  0  0
   13.2230   -3.2340    0.0000 C   0  0  2  0  0  0
   14.5820   -2.7920    0.0000 C   0  0  2  0  0  0
   14.0300   -3.4050    0.0000 C   0  0  2  0  0  0
   12.9260   -4.6310    0.0000 C   0  0  1  0  0  0
   12.3740   -5.2440    0.0000 C   0  0
   11.8640   -3.6750    0.0000 C   0  0
   13.5200   -1.8360    0.0000 C   0  0
   11.3120   -4.2880    0.0000 C   0  0
   15.6620   -2.0070    0.0000 C   0  0
   12.9680   -2.4490    0.0000 C   0  0
   15.4070   -2.7920    0.0000 C   0  0
   14.2850   -4.1900    0.0000 C   0  0
   13.7330   -4.8030    0.0000 C   0  0
   10.7080   -0.6980    0.0000 C   0  0
   12.8510   -0.2850    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  5  2  0
  1  6  2  0
 19  2  1  6
  4 34  1  0
  7 34  2  0
  8 35  2  0
  9 12  1  0
  9 35  1  0
 10 11  1  0
 10 14  1  1
 20 10  1  0
 11 13  1  0
 12 34  1  0
 13 35  1  0
 17 15  1  1
 18 16  1  1
 17 20  1  0
 17 22  1  0
 17 27  1  6
 18 21  1  0
 18 24  1  0
 18 26  1  6
 19 25  1  0
 19 28  1  0
 20 29  1  1
 21 23  1  0
 21 30  1  1
 22 23  1  0
 22 31  1  1
 23 32  1  6
 24 25  1  0
 24 33  1  6
 26 28  1  0
 27 30  1  0
 29 31  1  0
 32 33  1  0
M  END
> <Synonyms>
Sulfolithocholylglycine

> <Source_Id>
HMDB02639

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sulfolithocholylglycine

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12802

> <Molecular_Formula>
C26H43NO7S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.276025

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
    2.1580    2.0260    0.0000 C   0  0
    3.5870    2.0260    0.0000 N   0  0
    2.8730    1.6140    0.0000 C   0  0
    1.4440    1.6140    0.0000 O   0  0
    2.1580    2.8520    0.0000 O   0  0
    3.0170    6.4020    0.0000 C   0  0  2  0  0  0
    2.7620    5.6170    0.0000 C   0  0
    3.3140    5.0040    0.0000 C   0  0
    3.8240    6.5730    0.0000 C   0  0
    4.3760    5.9600    0.0000 C   0  0  1  0  0  0
    5.1830    6.1320    0.0000 C   0  0
    5.7350    5.5190    0.0000 C   0  0  2  0  0  0
    5.4800    4.7340    0.0000 C   0  0
    6.0320    4.1210    0.0000 C   0  0
    6.8580    4.1210    0.0000 C   0  0
    7.1120    3.3360    0.0000 C   0  0
    6.4450    2.8520    0.0000 C   0  0  2  0  0  0
    6.4450    2.0260    0.0000 C   0  0  1  0  0  0
    5.7310    1.6140    0.0000 C   0  0
    5.0160    2.0260    0.0000 C   0  0
    4.3020    1.6140    0.0000 C   0  0
    7.1600    1.6140    0.0000 C   0  0
    5.7780    3.3360    0.0000 C   0  0  2  0  0  0
    5.6060    2.5290    0.0000 C   0  0
    4.9710    3.1650    0.0000 C   0  0  2  0  0  0
    4.4190    3.7780    0.0000 C   0  0
    4.6740    4.5630    0.0000 C   0  0
    4.1220    5.1760    0.0000 C   0  0  1  0  0  0
    3.8660    4.3910    0.0000 C   0  0
    6.5420    5.6900    0.0000 O   0  0
    7.0940    5.0770    0.0000 S   0  0
    6.4810    4.5250    0.0000 O   0  0
    7.7080    5.6290    0.0000 O   0  0
    7.6460    4.4640    0.0000 O   0  0
    4.3020    0.7890    0.0000 O   0  0
    4.7160    2.3800    0.0000 O   0  0
    2.4650    7.0150    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2 21  1  0
  6  7  1  0
  6  9  1  0
  6 37  1  1
  7  8  1  0
 28  8  1  1
 10  9  1  1
 10 11  1  0
 10 28  1  0
 11 12  1  0
 12 13  1  0
 12 30  1  1
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 23  1  0
 18 19  1  0
 18 22  1  6
 19 20  1  0
 20 21  1  0
 21 35  2  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 36  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <Synonyms>
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine

> <Source_Id>
HMDB02640

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C)OS(=O)(=O)O

> <MMDid>
12803

> <Molecular_Formula>
C26H43NO9S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.265855

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    2.2700   -2.5640    0.0000 C   0  0
    1.4570   -2.4190    0.0000 C   0  0
    1.1770   -1.6430    0.0000 C   0  0  1  0  0  0
    1.7090   -1.0130    0.0000 C   0  0
    2.5210   -1.1580    0.0000 C   0  0
    3.0530   -0.5270    0.0000 C   0  0
    3.8650   -0.6720    0.0000 C   0  0  2  0  0  0
    4.3970   -0.0420    0.0000 O   0  0
    4.1450   -1.4480    0.0000 C   0  0  1  0  0  0
    4.9570   -1.5940    0.0000 C   0  0  2  0  0  0
    5.6090   -1.0870    0.0000 C   0  0
    6.2920   -1.5500    0.0000 C   0  0
    6.0620   -2.3430    0.0000 C   0  0  2  0  0  0
    6.5690   -2.9940    0.0000 C   0  0  1  0  0  0
    7.3860   -2.8810    0.0000 C   0  0
    7.8920   -3.5320    0.0000 C   0  0
    8.7090   -3.4200    0.0000 C   0  0
    6.2580   -3.7580    0.0000 C   0  0
    5.2380   -2.3690    0.0000 C   0  0  2  0  0  0
    5.5980   -3.1120    0.0000 C   0  0
    4.7060   -3.0000    0.0000 C   0  0
    3.8940   -2.8550    0.0000 C   0  0
    3.6130   -2.0790    0.0000 C   0  0  2  0  0  0
    2.8010   -1.9340    0.0000 C   0  0  1  0  0  0
    3.0820   -2.7100    0.0000 C   0  0
    9.0200   -2.6550    0.0000 O   0  0
    9.2160   -4.0710    0.0000 O   0  0
   -0.1670   -2.1290    0.0000 S   0  0
   -0.7980   -1.5970    0.0000 O   0  0
   -0.6990   -2.7600    0.0000 O   0  0
    0.3650   -1.4980    0.0000 O   0  0
    0.4640   -2.6610    0.0000 O   0  0
  1  2  1  0
 24  1  1  1
  2  3  1  0
  3  4  1  0
  3 31  1  6
  4  5  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  7  8  1  6
  9  7  1  1
  9 10  1  0
  9 23  1  0
 10 11  1  6
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 19  1  0
 14 15  1  0
 14 18  1  1
 15 16  1  0
 16 17  1  0
 17 26  2  0
 17 27  1  0
 19 20  1  6
 19 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  6
 28 29  2  0
 28 30  2  0
 28 31  1  0
 28 32  1  0
M  END
> <Synonyms>
Ursodeoxycholic acid 3-sulfate

> <Source_Id>
HMDB02642

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ursodeoxycholic acid 3-sulfate

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
12804

> <Molecular_Formula>
C24H40O7S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.249476

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    5.5360   -1.8530    0.0000 O   0  0
    5.5360    0.6220    0.0000 O   0  0
    4.1060    1.4470    0.0000 O   0  0
    6.9640    0.6220    0.0000 O   0  0
    5.5360   -1.0280    0.0000 C   0  0
    6.2500   -0.6160    0.0000 C   0  0
    6.2500    0.2090    0.0000 C   0  0
    4.1060    0.6220    0.0000 C   0  0
    4.8210   -0.6160    0.0000 C   0  0
    4.8210    0.2090    0.0000 C   0  0
    3.3920    0.2090    0.0000 C   0  0
    4.1060   -1.0280    0.0000 C   0  0
    3.3920   -0.6160    0.0000 C   0  0
  1  5  1  0
  2  7  1  0
  3  8  1  0
  4  7  2  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  8 10  2  0
  8 11  1  0
  9 10  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
3-(3-hydroxyphenyl)-3-hydroxypropanoic acid

> <Source_Id>
HMDB02643

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-(3-hydroxyphenyl)-3-hydroxypropanoic acid

> <Canonical_Smiles>
OC(CC(=O)O)c1cccc(O)c1

> <MMDid>
12805

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
   -4.8880    3.1330    0.0000 C   0  0
   -3.4590    3.1330    0.0000 N   0  0
   -4.1740    2.7200    0.0000 C   0  0
   -5.6030    2.7200    0.0000 O   0  0
   -4.8880    3.9580    0.0000 O   0  0
    4.9020    3.9140    0.0000 C   0  0  2  0  0  0
    4.3500    4.5270    0.0000 C   0  0
    3.5430    4.3550    0.0000 C   0  0
    4.6470    3.1290    0.0000 C   0  0
    3.8400    2.9580    0.0000 C   0  0  1  0  0  0
    3.5850    2.1730    0.0000 C   0  0
    2.7780    2.0010    0.0000 C   0  0  2  0  0  0
    2.2260    2.6140    0.0000 C   0  0
    1.4190    2.4430    0.0000 C   0  0
    1.0060    1.7280    0.0000 C   0  0
    0.1990    1.9000    0.0000 C   0  0
    0.1130    2.7200    0.0000 C   0  0  2  0  0  0
   -0.6010    3.1330    0.0000 C   0  0  1  0  0  0
   -1.3160    2.7200    0.0000 C   0  0
   -2.0300    3.1330    0.0000 C   0  0
   -2.7450    2.7200    0.0000 C   0  0
   -0.6010    3.9580    0.0000 C   0  0
    0.8670    3.0560    0.0000 C   0  0  2  0  0  0
    0.2540    3.6080    0.0000 C   0  0
    1.1220    3.8410    0.0000 C   0  0  2  0  0  0
    1.9290    4.0120    0.0000 C   0  0
    2.4810    3.3990    0.0000 C   0  0
    3.2880    3.5710    0.0000 C   0  0  1  0  0  0
    2.7360    4.1840    0.0000 C   0  0
    0.5700    4.4540    0.0000 O   0  0
    0.8250    5.2380    0.0000 S   0  0
    1.6090    4.9830    0.0000 O   0  0
    0.0400    5.4930    0.0000 O   0  0
    1.0800    6.0230    0.0000 O   0  0
   -2.7450    1.8960    0.0000 O   0  0
    2.5230    1.2170    0.0000 O   0  0
    5.7090    4.0850    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
  2 21  1  0
  6  7  1  0
  6  9  1  0
  6 37  1  1
  7  8  1  0
 28  8  1  1
 10  9  1  1
 10 11  1  0
 10 28  1  0
 11 12  1  0
 12 13  1  0
 12 36  1  1
 13 14  1  0
 13 27  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 23  1  0
 18 19  1  0
 18 22  1  1
 19 20  1  0
 20 21  1  0
 21 35  2  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 30  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <Synonyms>
N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine

> <Source_Id>
HMDB02644

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](OS(=O)(=O)O)[C@]12C

> <MMDid>
12806

> <Molecular_Formula>
C26H43NO9S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.265855

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   10.9010   -2.0680    0.0000 O   0  0
    8.6090   -4.7200    0.0000 O   0  0
    7.8940   -3.4830    0.0000 O   0  0
   14.5350   -4.6250    0.0000 O   0  0
   11.6850   -1.8130    0.0000 C   0  0  1  0  0  0
   11.8570   -1.0060    0.0000 C   0  0
   11.2440   -0.4540    0.0000 C   0  0
   11.4670   -3.8950    0.0000 C   0  0
   10.7520   -3.4830    0.0000 C   0  0
   11.4150    0.3530    0.0000 C   0  0
   12.1810   -3.4830    0.0000 C   0  0
   10.0380   -3.8950    0.0000 C   0  0
   10.8020    0.9050    0.0000 C   0  0
   12.8960   -3.8950    0.0000 C   0  0
    9.3230   -3.4830    0.0000 C   0  0
   10.9740    1.7120    0.0000 C   0  0
   13.6100   -3.4830    0.0000 C   0  0  2  0  0  0
   13.6960   -2.6620    0.0000 C   0  0  1  0  0  0
    8.6090   -3.8950    0.0000 C   0  0
   12.2980   -2.3650    0.0000 C   0  0
   13.0830   -2.1100    0.0000 C   0  0
   14.3640   -3.8180    0.0000 C   0  0
   14.5030   -2.4910    0.0000 C   0  0
   14.9160   -3.2050    0.0000 C   0  0
  5  1  1  1
  2 19  1  0
  3 19  2  0
  4 22  2  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7 10  1  0
  8  9  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 14  1  6
 15 19  1  0
 17 18  1  0
 17 22  1  0
 18 21  1  1
 18 23  1  0
 20 21  2  0
 22 24  1  0
 23 24  2  0
M  END
> <Synonyms>
Prostaglandin A1
LMFA03010005

> <Source_Id>
HMDB02656
LMFA03010005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin A1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
12807

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    4.9390   -0.1180    0.0000 O   0  0
    7.5920   -1.2990    0.0000 O   0  0
    5.7970    2.8300    0.0000 O   0  0
   12.0670    1.3110    0.0000 O   0  0
   12.7810    0.0730    0.0000 O   0  0
    6.3120    0.4090    0.0000 C   0  0  2  0  0  0
    7.0660    0.0730    0.0000 C   0  0  1  0  0  0
    5.7600   -0.2040    0.0000 C   0  0  1  0  0  0
    6.1400    1.2160    0.0000 C   0  0
    6.1720   -0.9190    0.0000 C   0  0
    7.7800    0.4860    0.0000 C   0  0
    6.9790   -0.7470    0.0000 C   0  0
    6.7530    1.7680    0.0000 C   0  0
    8.4940    0.0730    0.0000 C   0  0
    6.5820    2.5750    0.0000 C   0  0  2  0  0  0
    9.2090    0.4860    0.0000 C   0  0
    7.1950    3.1270    0.0000 C   0  0
    9.9230    0.0730    0.0000 C   0  0
    7.0230    3.9340    0.0000 C   0  0
   10.6380    0.4860    0.0000 C   0  0
    7.6360    4.4860    0.0000 C   0  0
    7.4650    5.2930    0.0000 C   0  0
   11.3520    0.0730    0.0000 C   0  0
    8.0780    5.8450    0.0000 C   0  0
   12.0670    0.4860    0.0000 C   0  0
  8  1  1  1
  2 12  2  0
 15  3  1  1
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  6
  7 11  1  1
  7 12  1  0
  8 10  1  0
  9 13  1  0
 10 12  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Synonyms>
13,14-dihydro PGE1
LMFA03010144

> <Source_Id>
HMDB02689
LMFA03010144

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
13,14-dihydro PGE1

> <Canonical_Smiles>
CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
12808

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   10.0550    2.6660    0.0000 O   0  0
    3.8520    1.1700    0.0000 O   0  0
    7.6320    1.1200    0.0000 C   0  0  2  0  0  0
    7.1000    1.7510    0.0000 C   0  0  1  0  0  0
    8.4440    1.2660    0.0000 C   0  0  1  0  0  0
    6.2880    1.6060    0.0000 C   0  0  2  0  0  0
    8.7240    2.0420    0.0000 C   0  0  2  0  0  0
    6.0080    0.8300    0.0000 C   0  0
    7.3800    2.5270    0.0000 C   0  0
    7.3520    0.3440    0.0000 C   0  0
    8.1930    2.6720    0.0000 C   0  0
    6.5400    0.1990    0.0000 C   0  0
    9.0960    0.7590    0.0000 C   0  0
    5.7560    2.2370    0.0000 C   0  0
    5.1960    0.6850    0.0000 C   0  0
    9.5490    2.0150    0.0000 C   0  0
    9.7780    1.2220    0.0000 C   0  0
    9.0840    2.7840    0.0000 C   0  0
    4.9440    2.0910    0.0000 C   0  0
    4.6640    1.3150    0.0000 C   0  0
  1 16  2  0
  2 20  1  0
  3  4  1  0
  3  5  1  0
  3 10  1  6
  4  6  1  0
  4  9  1  1
  5  7  1  0
  5 13  1  1
  6  8  1  0
  6 14  1  6
  7 11  1  6
  7 16  1  0
  7 18  1  1
  8 12  1  0
  8 15  1  0
  9 11  1  0
 10 12  1  0
 13 17  1  0
 14 19  1  0
 15 20  1  0
 16 17  1  0
 19 20  1  0
M  END
> <Synonyms>
19-Norandrosterone

> <Source_Id>
HMDB02697

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
19-Norandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]4CCC(O)CC4CC[C@H]3[C@@H]1CCC2=O

> <MMDid>
12809

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    5.0250    1.6370    0.0000 O   0  0
    4.3100   -0.4250    0.0000 O   0  0
    5.7390   -0.4250    0.0000 O   0  0
    3.5960    1.6370    0.0000 O   0  0
    7.1680    0.4000    0.0000 O   0  0
    6.4540    1.6370    0.0000 O   0  0
    2.1670    0.8120    0.0000 O   0  0
    5.0250    0.8120    0.0000 C   0  0  2  0  0  0
    4.3100    0.4000    0.0000 C   0  0  2  0  0  0
    5.7390    0.4000    0.0000 C   0  0  1  0  0  0
    3.5960    0.8120    0.0000 C   0  0  1  0  0  0
    6.4540    0.8120    0.0000 C   0  0
    2.8810    0.4000    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  1
  5 12  1  0
  6 12  2  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
M  END
> <Synonyms>
Iduronic acid

> <Source_Id>
HMDB02704

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Iduronic acid

> <Canonical_Smiles>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
12810

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    5.6160   -1.4690    0.0000 C   0  0
    5.8960   -0.6930    0.0000 C   0  0  1  0  0  0
    5.3650   -0.0620    0.0000 C   0  0
    4.5530   -0.2070    0.0000 C   0  0
    4.2720   -0.9830    0.0000 C   0  0  2  0  0  0
    4.8040   -1.6140    0.0000 C   0  0
    4.0210    0.4240    0.0000 C   0  0
    3.2090    0.2780    0.0000 C   0  0
    2.9280   -0.4980    0.0000 C   0  0  2  0  0  0
    3.4600   -1.1280    0.0000 C   0  0  2  0  0  0
    2.1160   -0.6430    0.0000 C   0  0  1  0  0  0
    1.8360   -1.4190    0.0000 C   0  0  2  0  0  0
    2.3680   -2.0490    0.0000 C   0  0
    3.1800   -1.9040    0.0000 C   0  0
    1.4650   -0.1360    0.0000 C   0  0
    0.7820   -0.5990    0.0000 C   0  0
    1.0110   -1.3920    0.0000 C   0  0
    6.7090   -0.5470    0.0000 O   0  0
    3.9920   -1.7590    0.0000 C   0  0
    1.4760   -2.1610    0.0000 C   0  0
    0.5050   -2.0430    0.0000 C   0  0  1  0  0  0
    0.8160   -2.8070    0.0000 C   0  0
    1.6330   -2.9200    0.0000 C   0  0
    1.9440   -3.6840    0.0000 C   0  0
    2.7610   -3.7970    0.0000 C   0  0
    3.0720   -4.5620    0.0000 C   0  0
    3.2680   -3.1460    0.0000 C   0  0
   -0.3120   -1.9300    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 21 28  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
M  END
> <Synonyms>
Desmosterol

> <Source_Id>
HMDB02719

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Desmosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12811

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
   10.2480    2.8890    0.0000 O   0  0
    3.7390    1.9000    0.0000 O   0  0
    8.6120    2.7710    0.0000 C   0  0  2  0  0  0
    8.3310    1.9950    0.0000 C   0  0  2  0  0  0
    7.5190    1.8500    0.0000 C   0  0  1  0  0  0
    9.4360    2.7440    0.0000 C   0  0  2  0  0  0
    8.9820    1.4890    0.0000 C   0  0
    9.6650    1.9520    0.0000 C   0  0
    8.9710    3.5130    0.0000 C   0  0
    6.9870    2.4800    0.0000 C   0  0
    8.0800    3.4020    0.0000 C   0  0
    7.2390    1.0740    0.0000 C   0  0
    7.2680    3.2560    0.0000 C   0  0
    6.1750    2.3350    0.0000 C   0  0
    6.4270    0.9290    0.0000 C   0  0
    5.8950    1.5590    0.0000 C   0  0
    9.3760    3.5670    0.0000 C   0  0
    8.5080    4.1960    0.0000 C   0  0
    5.6430    2.9660    0.0000 C   0  0
    5.0830    1.4140    0.0000 C   0  0
    4.8310    2.8210    0.0000 C   0  0
    4.5510    2.0450    0.0000 C   0  0
    9.3170    4.3900    0.0000 C   0  0
  6  1  1  1
  2 22  2  0
  3  4  1  0
  3  6  1  0
  3  9  1  1
  3 11  1  6
  4  5  1  0
  4  7  1  1
  5 10  1  0
  5 12  1  6
  6  8  1  0
  6 17  1  6
  7  8  1  0
  9 18  1  0
 10 13  1  0
 10 14  2  0
 11 13  2  0
 12 15  1  0
 14 16  1  0
 14 19  1  0
 15 16  1  0
 16 20  2  0
 17 23  3  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Synonyms>
Gestrinone

> <Source_Id>
HMDB02720

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gestrinone

> <Canonical_Smiles>
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C

> <MMDid>
12812

> <Molecular_Formula>
C21H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.17763

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.2660    3.4630    0.0000 O   0  0
    1.1100    0.5000    0.0000 O   0  0
    1.1100    2.2950    0.0000 O   0  0
    3.0480    1.3980    0.0000 O   0  0
    4.3170   -2.3720    0.0000 O   0  0
    5.0310   -1.1340    0.0000 N   0  0
    2.8180   -0.0540    0.0000 N   0  0
    4.3170    0.1030    0.0000 N   0  0
    2.8180   -1.3890    0.0000 N   0  0
    2.8180    2.8500    0.0000 C   0  0
    5.7460   -1.5470    0.0000 C   0  0
    2.5630    0.7300    0.0000 C   0  0  1  0  0  0
    2.5630    2.0650    0.0000 C   0  0  2  0  0  0
    1.7780    0.9850    0.0000 C   0  0  1  0  0  0
    1.7780    1.8100    0.0000 C   0  0  2  0  0  0
    4.3170   -1.5470    0.0000 C   0  0
    3.6020   -0.3090    0.0000 C   0  0
    3.6020   -1.1340    0.0000 C   0  0
    5.0310   -0.3090    0.0000 C   0  0
    2.3330   -0.7220    0.0000 C   0  0
  1 10  1  0
 14  2  1  6
 15  3  1  6
  4 12  1  0
  4 13  1  0
  5 16  2  0
  6 11  1  0
  6 16  1  0
  6 19  1  0
 12  7  1  1
  7 17  1  0
  7 20  1  0
  8 17  1  0
  8 19  2  0
  9 18  1  0
  9 20  2  0
 13 10  1  1
 12 14  1  0
 13 15  1  0
 14 15  1  0
 16 18  1  0
 17 18  2  0
M  END
> <Synonyms>
1-Methylinosine

> <Source_Id>
HMDB02721

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Methylinosine

> <Canonical_Smiles>
CN1C=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1=O

> <MMDid>
12813

> <Molecular_Formula>
C11H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.096421

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   10.2900    1.5790    0.0000 O   0  0
    9.4810    4.0670    0.0000 O   0  0
    3.5880    1.8070    0.0000 O   0  0
    7.3680    1.7570    0.0000 C   0  0  1  0  0  0
    6.8360    2.3880    0.0000 C   0  0  2  0  0  0
    8.1800    1.9020    0.0000 C   0  0  1  0  0  0
    8.4610    2.6780    0.0000 C   0  0  2  0  0  0
    6.0240    2.2430    0.0000 C   0  0  2  0  0  0
    7.1170    3.1640    0.0000 C   0  0
    7.9290    3.3090    0.0000 C   0  0
    7.0880    0.9810    0.0000 C   0  0
    8.8320    1.3960    0.0000 C   0  0
    5.7440    1.4670    0.0000 C   0  0
    6.2760    0.8360    0.0000 C   0  0
    9.2850    2.6520    0.0000 C   0  0
    5.4920    2.8730    0.0000 C   0  0
    8.8200    3.4210    0.0000 C   0  0
    9.5140    1.8590    0.0000 C   0  0
    6.3040    3.0190    0.0000 C   0  0
    4.6800    2.7280    0.0000 C   0  0
    4.9320    1.3220    0.0000 C   0  0
    9.7920    3.3030    0.0000 C   0  0
    4.4000    1.9520    0.0000 C   0  0
   10.6090    3.1900    0.0000 C   0  0
    9.9870    4.7180    0.0000 C   0  0
  1 18  2  0
  2 22  1  0
  2 25  1  0
  3 23  2  0
  4  5  1  0
  4  6  1  0
  4 11  1  1
  5  8  1  0
  5  9  1  6
  6  7  1  0
  6 12  1  1
  7 10  1  6
  7 15  1  0
  7 17  1  1
  8 13  1  0
  8 16  1  6
  8 19  1  1
  9 10  1  0
 11 14  1  0
 12 18  1  0
 13 14  1  0
 13 21  2  0
 15 18  1  0
 15 22  2  0
 16 20  1  0
 20 23  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Synonyms>
Guggulsterone

> <Source_Id>
HMDB02726

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Guggulsterone

> <Canonical_Smiles>
CO\C(=C/1\C(=O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)\C

> <MMDid>
12814

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
    3.0300    0.7210    0.0000 I   0  0
    4.4590   -1.7540    0.0000 I   0  0
    0.1720   -2.5790    0.0000 I   0  0
    3.0300   -2.5790    0.0000 I   0  0
    4.4590    0.7210    0.0000 S   0  0
    4.4590   -0.1040    0.0000 O   0  0
    1.6010   -1.7540    0.0000 O   0  0
    5.2840    0.7210    0.0000 O   0  0
    3.0300   -4.2290    0.0000 O   0  0
    4.4590    1.5460    0.0000 O   0  0
    3.6340    0.7210    0.0000 O   0  0
    3.7440   -5.4670    0.0000 O   0  0
    2.3150   -6.2920    0.0000 N   0  0
    2.3150   -5.4670    0.0000 C   0  0  1  0  0  0
    1.6010   -5.0540    0.0000 C   0  0
    3.0300   -5.0540    0.0000 C   0  0
    3.0300   -0.1040    0.0000 C   0  0
    3.7440   -1.3420    0.0000 C   0  0
    0.8860   -2.9920    0.0000 C   0  0
    2.3150   -2.9920    0.0000 C   0  0
    3.7440   -0.5170    0.0000 C   0  0
    1.6010   -2.5790    0.0000 C   0  0
    2.3150   -1.3420    0.0000 C   0  0
    1.6010   -4.2290    0.0000 C   0  0
    2.3150   -0.5170    0.0000 C   0  0
    3.0300   -1.7540    0.0000 C   0  0
    0.8860   -3.8170    0.0000 C   0  0
    2.3150   -3.8170    0.0000 C   0  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5  6  1  0
  5  8  1  0
  5 10  2  0
  5 11  2  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 16  1  0
 12 16  2  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 15 24  1  0
 17 21  2  0
 17 25  1  0
 18 21  1  0
 18 26  2  0
 19 22  2  0
 19 27  1  0
 20 22  1  0
 20 28  2  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Synonyms>
Thyroxine sulfate

> <Source_Id>
HMDB02728

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thyroxine sulfate

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
12815

> <Molecular_Formula>
C15H11I4NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.643497

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    5.3390   -1.5750    0.0000 O   0  0
    3.9100    1.7250    0.0000 O   0  5
    6.0540   -0.3380    0.0000 N   0  0
    3.9100    0.9000    0.0000 N   0  3
    5.3390   -0.7500    0.0000 C   0  0
    4.6250   -0.3380    0.0000 C   0  0
    4.6250    0.4870    0.0000 C   0  0
    3.1960    0.4870    0.0000 C   0  0
    3.9100   -0.7500    0.0000 C   0  0
    3.1960   -0.3380    0.0000 C   0  0
  1  5  2  0
  2  4  1  0
  3  5  1  0
  4  7  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
M  CHG  2   2  -1   4   1
M  END
> <Synonyms>
Nicotinamide N-oxide

> <Source_Id>
HMDB02730

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nicotinamide N-oxide

> <Canonical_Smiles>
NC(=O)c1ccc[n+]([O-])c1

> <MMDid>
12816

> <Molecular_Formula>
C6H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.042928

$$$$

  SciTegic01210910592D

 48 50  0  0  1  0            999 V2000
    0.4780   -8.1230    0.0000 O   0  0
    2.3970   -9.6500    0.0000 O   0  0
    7.1590    5.2600    0.0000 O   0  0
    4.3010    4.4350    0.0000 O   0  0
    0.4780   -9.5520    0.0000 O   0  0
    5.8400    2.5940    0.0000 O   0  0
    4.6030    3.3080    0.0000 C   0  0
    4.6030    5.5620    0.0000 C   0  0
    5.1990    2.9780    0.0000 C   0  0
    6.2600    2.9780    0.0000 C   0  0
    3.3160   -9.1200    0.0000 C   0  0
    2.3970   -6.5960    0.0000 C   0  0
    3.3160   -7.1270    0.0000 C   0  0
   -0.7600   -8.8380    0.0000 C   0  0
    3.7780    1.8790    0.0000 C   0  0
    3.7780   -0.9790    0.0000 C   0  0
    5.8400   -4.5510    0.0000 C   0  0
    5.8400   -7.4090    0.0000 C   0  0
    5.0150    4.0230    0.0000 C   0  0
    5.0150    4.8480    0.0000 C   0  0
    5.7300    3.6100    0.0000 C   0  0
    2.5400   -8.8380    0.0000 C   0  0
    2.5400   -7.4090    0.0000 C   0  0
    6.4440    4.8480    0.0000 C   0  0
    1.3030   -8.1230    0.0000 C   0  0
    5.7300    5.2600    0.0000 C   0  0
    6.4440    4.0230    0.0000 C   0  0
    1.7150   -8.8380    0.0000 C   0  0
    1.7150   -7.4090    0.0000 C   0  0
    0.0650   -8.8380    0.0000 C   0  0
    5.0150    2.5940    0.0000 C   0  0
    4.6030    1.8790    0.0000 C   0  0
    4.6030   -0.9790    0.0000 C   0  0
    5.0150   -4.5510    0.0000 C   0  0
    5.0150   -7.4090    0.0000 C   0  0
    5.0150    1.1650    0.0000 C   0  0
    4.6030   -6.6940    0.0000 C   0  0
    5.0150   -1.6930    0.0000 C   0  0
    4.6030   -3.8370    0.0000 C   0  0
    5.0150   -0.2640    0.0000 C   0  0
    4.6030   -5.2660    0.0000 C   0  0
    4.6030    0.4500    0.0000 C   0  0
    5.0150   -5.9800    0.0000 C   0  0
    4.6030   -2.4080    0.0000 C   0  0
    5.0150   -3.1220    0.0000 C   0  0
    4.6030   -8.1230    0.0000 C   0  0
    2.9530   -8.1230    0.0000 C   0  0
    3.7780   -8.1230    0.0000 C   0  0
  1 25  1  0
  1 30  1  0
  2 22  1  0
  3 24  1  0
  4 19  1  0
  4 20  1  0
  5 30  2  0
  6 31  2  0
  7 19  1  0
  7 31  1  0
  8 20  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 23  1  0
 14 30  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 20  1  0
 19 21  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 22 47  1  0
 23 29  1  0
 23 47  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  1  0
 31 32  1  0
 32 36  2  0
 33 38  2  0
 33 40  1  0
 34 39  2  0
 34 41  1  0
 35 37  2  0
 35 46  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 42  2  0
 41 43  2  0
 44 45  2  0
 46 48  2  0
 47 48  2  0
M  END
> <Synonyms>
Fucoxanthin

> <Source_Id>
HMDB02741

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fucoxanthin

> <Canonical_Smiles>
CC(=O)OC1CC(C)(C)C(=C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CC23OC2(C)CC(O)CC3(C)C)\C)\C)C(C)(O)C1

> <MMDid>
12817

> <Molecular_Formula>
C42H58O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.42334

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   17.0970  -16.2670    0.0000 C   0  0
   17.0970  -17.0920    0.0000 C   0  0
   17.8120  -17.5040    0.0000 C   0  0
   16.3830  -17.5040    0.0000 C   0  0
   15.6680  -17.0920    0.0000 C   0  0
   14.9540  -17.5040    0.0000 C   0  0
   14.2390  -17.0920    0.0000 C   0  0
   14.2390  -16.2670    0.0000 C   0  0
   13.5250  -17.5040    0.0000 C   0  0
   12.8100  -17.0920    0.0000 C   0  0
   12.0960  -17.5040    0.0000 C   0  0
   11.3810  -17.0920    0.0000 C   0  0
   11.3810  -16.2670    0.0000 C   0  0
   10.6670  -17.5040    0.0000 C   0  0
    9.9520  -17.0920    0.0000 C   0  0
    9.2380  -17.5040    0.0000 C   0  0
    8.5240  -17.0920    0.0000 C   0  0
    7.8090  -17.5040    0.0000 C   0  0
    8.5240  -16.2670    0.0000 C   0  0
    7.8090  -15.8540    0.0000 C   0  0
    7.8090  -15.0290    0.0000 C   0  0
    8.5240  -14.6170    0.0000 C   0  0
    9.2380  -15.0290    0.0000 C   0  0
    9.2380  -15.8540    0.0000 C   0  0
    9.9520  -14.6170    0.0000 C   0  0
    9.9520  -13.7920    0.0000 C   0  0
   10.6670  -13.3790    0.0000 C   0  0
   10.6670  -12.5540    0.0000 C   0  0
   11.3810  -12.1420    0.0000 C   0  0
    9.9520  -12.1420    0.0000 C   0  0
   11.3810  -11.3170    0.0000 C   0  0
   12.0960  -10.9040    0.0000 C   0  0
   12.8100  -11.3170    0.0000 C   0  0
   12.0960  -10.0790    0.0000 O   0  0
   12.3980  -12.0310    0.0000 O   0  0
   13.5250  -11.7290    0.0000 C   0  0
   14.2390  -11.3170    0.0000 C   0  0
   14.9540  -11.7290    0.0000 C   0  0
   15.6680  -11.3170    0.0000 C   0  0
   16.3830  -11.7290    0.0000 C   0  0
   15.6680  -10.4920    0.0000 C   0  0
   13.2230  -10.6020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  0
 33 42  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
M  END
> <Synonyms>
cis-5,6-dihydro-5,6-dihydroxy-Carotene

> <Source_Id>
HMDB02746

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-5,6-dihydro-5,6-dihydroxy-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)C(C)(O)CCC=C(C)C)\C)\C)\C)C

> <MMDid>
12818

> <Molecular_Formula>
C40H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.44368

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -0.9560   -3.2550    0.0000 C   0  0
   -1.0430   -4.0750    0.0000 C   0  0
   -1.8500   -4.2470    0.0000 C   0  0
   -2.2620   -3.5320    0.0000 C   0  0
   -1.7100   -2.9190    0.0000 C   0  0
   -0.2420   -2.8420    0.0000 C   0  0
   -0.2420   -2.0170    0.0000 C   0  0
    0.4730   -1.6050    0.0000 C   0  0  2  0  0  0
    1.1870   -2.0170    0.0000 C   0  0
    1.9020   -1.6050    0.0000 C   0  0
    2.6160   -2.0170    0.0000 C   0  0
    3.3300   -1.6050    0.0000 C   0  0
    4.0450   -2.0170    0.0000 C   0  0
   -1.8820   -2.1120    0.0000 C   0  0
   -1.2680   -1.5600    0.0000 C   0  0
   -1.4400   -0.7530    0.0000 C   0  0
   -0.8270   -0.2010    0.0000 C   0  0
   -0.9980    0.6060    0.0000 C   0  0
   -0.3850    1.1580    0.0000 C   0  0
   -0.5570    1.9650    0.0000 C   0  0
   -1.3410    2.2200    0.0000 O   0  0
    0.4730   -0.7800    0.0000 O   0  0
    0.0560    2.5170    0.0000 O   0  0
   -3.0820   -3.4460    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 24  2  0
  5 14  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 22  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 23  2  0
M  END
> <Synonyms>
Prostaglandin A2

> <Source_Id>
HMDB02752

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin A2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1C=CC(=O)C1C\C=C\CCCC(=O)O

> <MMDid>
12819

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    3.3940   -0.8410    0.0000 S   0  0
    2.9810   -0.1270    0.0000 O   0  0
    5.5370    0.3960    0.0000 O   0  0
    2.6790   -1.2540    0.0000 O   0  0
    3.8060   -1.5560    0.0000 O   0  0
    6.2520   -0.8410    0.0000 O   0  0
    4.8230   -1.6660    0.0000 N   0  0
    4.8230   -0.8410    0.0000 C   0  0
    4.1080   -0.4290    0.0000 C   0  0
    5.5370   -0.4290    0.0000 C   0  0
  1  2  1  0
  1  4  2  0
  1  5  2  0
  1  9  1  0
  3 10  1  0
  6 10  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
Cysteic acid
Cysteinesulfonic Acid

> <Source_Id>
HMDB02757
DB03661

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Cysteic acid

> <Canonical_Smiles>
NC(CS(=O)(=O)O)C(=O)O

> <MMDid>
12820

> <Molecular_Formula>
C3H7NO5S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.004495

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    6.9580   -0.1180    0.0000 C   0  0
    7.2380    0.6580    0.0000 C   0  0  2  0  0  0
    6.7070    1.2880    0.0000 C   0  0
    5.8950    1.1430    0.0000 C   0  0  1  0  0  0
    5.6140    0.3670    0.0000 C   0  0  2  0  0  0
    6.1460   -0.2630    0.0000 C   0  0
    5.3630    1.7740    0.0000 C   0  0
    4.5510    1.6290    0.0000 C   0  0
    4.2700    0.8530    0.0000 C   0  0  2  0  0  0
    4.8020    0.2220    0.0000 C   0  0  2  0  0  0
    3.4580    0.7080    0.0000 C   0  0  1  0  0  0
    3.1780   -0.0680    0.0000 C   0  0  2  0  0  0
    3.7100   -0.6990    0.0000 C   0  0
    4.5220   -0.5540    0.0000 C   0  0
    2.8070    1.2140    0.0000 C   0  0
    2.1240    0.7510    0.0000 C   0  0
    2.3530   -0.0420    0.0000 C   0  0
    1.8470   -0.6930    0.0000 O   0  0
    8.0510    0.8030    0.0000 O   0  0
    8.5820    0.1720    0.0000 S   0  0
    7.9520   -0.3600    0.0000 O   0  0
    9.2130    0.7040    0.0000 O   0  0
    9.1140   -0.4580    0.0000 O   0  0
    5.3340   -0.4090    0.0000 C   0  0
    2.8180   -0.8110    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 19  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 24  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 25  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  2  0
M  END
> <Synonyms>
Androsterone sulfate
LMST05020001

> <Source_Id>
HMDB02759
LMST05020001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Androsterone sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)OS(=O)(=O)O

> <MMDid>
12821

> <Molecular_Formula>
C19H30O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.181396

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   22.3590  -17.3530    0.0000 C   0  0
   21.6440  -17.7650    0.0000 C   0  0  1  0  0  0
   20.9300  -17.3530    0.0000 C   0  0
   23.0730  -17.7650    0.0000 O   0  0
   20.2160  -17.7650    0.0000 O   0  0
   23.7880  -17.3530    0.0000 P   0  0
   24.2000  -18.0670    0.0000 O   0  0
   23.3750  -16.6380    0.0000 O   0  5
   24.5020  -16.9400    0.0000 O   0  0
   25.2170  -17.3530    0.0000 C   0  0
   25.9310  -16.9400    0.0000 C   0  0
   26.6460  -17.3530    0.0000 N   0  3
   27.0580  -16.6380    0.0000 C   0  0
   27.3600  -17.7650    0.0000 C   0  0
   26.2330  -18.0670    0.0000 C   0  0
   15.9290  -22.7150    0.0000 C   0  0
   15.2140  -22.3030    0.0000 C   0  0
   15.2140  -21.4780    0.0000 C   0  0
   14.5000  -21.0650    0.0000 C   0  0
   14.5000  -20.2400    0.0000 C   0  0
   13.7850  -19.8280    0.0000 C   0  0
   13.7850  -19.0030    0.0000 C   0  0
   13.0710  -18.5900    0.0000 C   0  0
   13.0710  -17.7650    0.0000 C   0  0
   13.7850  -17.3530    0.0000 C   0  0
   14.5000  -17.7650    0.0000 C   0  0
   15.2140  -17.3530    0.0000 C   0  0
   15.9290  -17.7650    0.0000 C   0  0
   16.6430  -17.3530    0.0000 C   0  0
   17.3580  -17.7650    0.0000 C   0  0
   18.0720  -17.3530    0.0000 C   0  0
   18.7860  -17.7650    0.0000 C   0  0
   19.5010  -17.3530    0.0000 C   0  0
   19.5010  -16.5280    0.0000 O   0  0
   21.6440  -18.5900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 35  1  6
  3  5  1  0
  4  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(18:1(9Z))
LMGP01050032

> <Source_Id>
HMDB02815
LMGP01050032

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
12822

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    4.4850    0.6810    0.0000 O   0  0
    1.6270    0.6810    0.0000 O   0  0
    3.0560   -1.7940    0.0000 O   0  0
    1.6270   -0.9690    0.0000 O   0  0
    3.0560    0.6810    0.0000 N   0  0
    3.7710   -0.5560    0.0000 N   0  0
    3.7710    0.2690    0.0000 C   0  0
    2.3420    0.2690    0.0000 C   0  0
    3.0560   -0.9690    0.0000 C   0  0
    2.3420   -0.5560    0.0000 C   0  0
  1  7  2  0
  2  8  2  0
  3  9  2  0
  4 10  2  0
  5  7  1  0
  5  8  1  0
  6  7  1  0
  6  9  1  0
  8 10  1  0
  9 10  1  0
M  END
> <Synonyms>
Alloxan
alloxan

> <Source_Id>
HMDB02818
CPD-3684

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Alloxan

> <Canonical_Smiles>
O=C1NC(=O)C(=O)C(=O)N1

> <MMDid>
12823

> <Molecular_Formula>
C4H2N2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.001458

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    3.7710    1.6480    0.0000 O   0  0
    3.0560    2.8860    0.0000 O   0  0
    8.0580    2.4730    0.0000 C   0  0
    7.3430    2.8860    0.0000 C   0  0
    8.7720    2.8860    0.0000 C   0  0
    6.6290    2.4730    0.0000 C   0  0
    9.4860    2.4730    0.0000 C   0  0
    5.9140    2.8860    0.0000 C   0  0
   10.2010    2.8860    0.0000 C   0  0
    5.2000    2.4730    0.0000 C   0  0
   10.9150    2.4730    0.0000 C   0  0
    4.4850    2.8860    0.0000 C   0  0
   11.6300    2.8860    0.0000 C   0  0
   17.3460    3.7100    0.0000 C   0  0
   13.7730    2.4730    0.0000 C   0  0
   15.2020    4.1230    0.0000 C   0  0
   18.0600    4.1230    0.0000 C   0  0
    3.7710    2.4730    0.0000 C   0  0
   12.3440    2.4730    0.0000 C   0  0
   16.6310    4.1230    0.0000 C   0  0
   13.0590    2.8860    0.0000 C   0  0
   15.9170    3.7100    0.0000 C   0  0
   14.4880    2.8860    0.0000 C   0  0
   14.4880    3.7100    0.0000 C   0  0
  1 18  1  0
  2 18  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 18  1  0
 13 19  1  0
 14 17  1  0
 14 20  1  0
 15 21  1  0
 15 23  1  0
 16 22  1  0
 16 24  1  0
 19 21  2  0
 20 22  2  0
 23 24  2  0
M  END
> <Synonyms>
Docosatrienoic acid
LMFA01030407

> <Source_Id>
HMDB02823
LMFA01030407

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Docosatrienoic acid

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCCCCCCCCCC(=O)O

> <MMDid>
12824

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.0340   -0.7420    0.0000 O   0  0
    3.1780    1.3200    0.0000 O   0  0
    4.6060    0.4950    0.0000 O   0  0
    1.0340   -2.3920    0.0000 N   0  0
    1.7490   -1.9800    0.0000 C   0  0
    1.7490   -1.1550    0.0000 C   0  0
    2.4630   -2.3920    0.0000 C   0  0
    3.1780    0.4950    0.0000 C   0  0
    3.8920    0.0830    0.0000 C   0  0
    2.4630   -0.7420    0.0000 C   0  0
    2.4630    0.0830    0.0000 C   0  0
    3.8920   -0.7420    0.0000 C   0  0
    3.1780   -1.1550    0.0000 C   0  0
  1  6  1  0
  2  8  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  6 10  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
 10 11  2  0
 10 13  1  0
 12 13  2  0
M  END
> <Synonyms>
Methylnoradrenaline

> <Source_Id>
HMDB02832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methylnoradrenaline

> <Canonical_Smiles>
CC(N)C(O)c1ccc(O)c(O)c1

> <MMDid>
12825

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    5.5440   -0.8130    0.0000 C   0  0
    5.8240   -0.0370    0.0000 C   0  0
    5.2920    0.5940    0.0000 C   0  0
    4.4800    0.4490    0.0000 C   0  0
    4.2000   -0.3270    0.0000 C   0  0  2  0  0  0
    4.7320   -0.9580    0.0000 C   0  0
    3.9480    1.0800    0.0000 C   0  0
    3.1360    0.9340    0.0000 C   0  0
    2.8560    0.1580    0.0000 C   0  0  2  0  0  0
    3.3880   -0.4720    0.0000 C   0  0  2  0  0  0
    2.0440    0.0130    0.0000 C   0  0  1  0  0  0
    1.7640   -0.7630    0.0000 C   0  0  2  0  0  0
    2.2950   -1.3930    0.0000 C   0  0
    3.1080   -1.2480    0.0000 C   0  0
    1.3930    0.5200    0.0000 C   0  0
    0.7100    0.0570    0.0000 C   0  0
    0.9390   -0.7360    0.0000 C   0  0  2  0  0  0
    6.6360    0.1090    0.0000 O   0  0
    3.9200   -1.1030    0.0000 C   0  0
    1.4040   -1.5050    0.0000 C   0  0
    0.4330   -1.3870    0.0000 O   0  0
   -0.3850   -1.2740    0.0000 S   0  0
   -0.2720   -0.4570    0.0000 O   0  0
   -0.4970   -2.0920    0.0000 O   0  0
   -1.2020   -1.1620    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
M  END
> <Synonyms>
Testosterone sulfate

> <Source_Id>
HMDB02833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Testosterone sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS(=O)(=O)O

> <MMDid>
12826

> <Molecular_Formula>
C19H28O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.165746

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
   15.3190   -7.0870    0.0000 C   0  0
   15.5290   -6.2890    0.0000 C   0  0
   14.9430   -5.7080    0.0000 C   0  0
   14.1470   -5.9250    0.0000 C   0  0
   13.9370   -6.7230    0.0000 C   0  0  2  0  0  0
   14.5230   -7.3040    0.0000 C   0  0
   13.5610   -5.3450    0.0000 C   0  0
   12.7650   -5.5620    0.0000 C   0  0
   12.5550   -6.3600    0.0000 C   0  0  2  0  0  0
   13.1410   -6.9410    0.0000 C   0  0  2  0  0  0
   11.7590   -6.5770    0.0000 C   0  0  1  0  0  0
   11.5490   -7.3750    0.0000 C   0  0  2  0  0  0
   12.1360   -7.9560    0.0000 C   0  0
   12.9310   -7.7380    0.0000 C   0  0
   11.0650   -6.1310    0.0000 C   0  0
   10.4260   -6.6540    0.0000 C   0  0
   10.7260   -7.4220    0.0000 C   0  0  2  0  0  0
   16.0130   -7.5330    0.0000 C   0  0
   16.6520   -7.0100    0.0000 N   0  0
   16.3520   -6.2420    0.0000 O   0  0
    9.9960   -7.8080    0.0000 O   0  0
   13.7270   -7.5210    0.0000 C   0  0
   11.2580   -8.1470    0.0000 C   0  0
   10.6780   -8.2460    0.0000 C   0  0
   10.6300   -9.0700    0.0000 C   0  0
  1  2  2  0
  1  6  1  0
  1 18  1  0
  2  3  1  0
  2 20  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 22  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 23  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  1
 17 24  1  6
 18 19  2  0
 19 20  1  0
 24 25  3  0
M  END
> <Synonyms>
Danazol
Danazol

> <Source_Id>
HMDB02835
DB01406

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Danazol

> <Canonical_Smiles>
C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C

> <MMDid>
12827

> <Molecular_Formula>
C22H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.204179

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   17.3710  -14.6320    0.0000 N   0  0
   18.0980  -14.2420    0.0000 C   0  0
   16.6460  -14.1730    0.0000 C   0  0
   17.5180  -15.4440    0.0000 C   0  0
   18.4160  -13.4300    0.0000 C   0  0
   18.6940  -14.8130    0.0000 C   0  0
   15.9460  -14.7380    0.0000 C   0  0  1  0  0  0
   16.6400  -13.3190    0.0000 O   0  0
   18.3350  -15.5560    0.0000 C   0  0
   18.1090  -12.6210    0.0000 N   0  0
   19.2470  -13.5620    0.0000 O   0  0
   16.6890  -15.0960    0.0000 N   0  0
   15.8850  -13.9150    0.0000 C   0  0
   17.8150  -11.8110    0.0000 C   0  0  2  0  0  0
   16.7500  -15.9190    0.0000 C   0  0
   15.1420  -13.5560    0.0000 S   0  0
   17.0460  -11.4360    0.0000 C   0  0
   18.5950  -11.4750    0.0000 C   0  0
   16.0680  -16.3830    0.0000 C   0  0  1  0  0  0
   17.3640  -16.5060    0.0000 O   0  0
   14.4600  -14.0200    0.0000 S   0  0
   16.2140  -11.5290    0.0000 N   0  0
   17.3770  -10.6800    0.0000 O   0  0
   19.4600  -11.5030    0.0000 C   0  0
   15.3250  -16.0240    0.0000 N   0  0
   16.4040  -17.1970    0.0000 C   0  0
   13.7170  -13.6620    0.0000 C   0  0
   15.4010  -11.2310    0.0000 C   0  0
   19.8960  -10.8020    0.0000 C   0  0
   19.8490  -12.2300    0.0000 C   0  0
   14.6430  -16.4890    0.0000 C   0  0
   16.9030  -17.9380    0.0000 C   0  0
   13.0350  -14.1260    0.0000 C   0  0  1  0  0  0
   14.5790  -11.5030    0.0000 C   0  0
   13.9000  -16.1300    0.0000 C   0  0  1  0  0  0
   14.7310  -17.3510    0.0000 O   0  0
   16.7940  -18.7980    0.0000 N   0  0
   17.7800  -18.0210    0.0000 O   0  0
   12.2920  -13.7670    0.0000 C   0  0
   13.5960  -14.7850    0.0000 N   0  0
   14.4120  -12.3110    0.0000 N   0  0
   13.9630  -10.9540    0.0000 O   0  0
   13.2180  -16.5940    0.0000 N   0  0
   13.9180  -17.0460    0.0000 C   0  0
   11.6100  -14.2310    0.0000 N   0  0
   12.6500  -12.9580    0.0000 O   0  0
   12.4750  -16.2350    0.0000 C   0  0
   13.6230  -17.8780    0.0000 C   0  0
   11.6710  -15.0540    0.0000 C   0  0  1  0  0  0
   11.7930  -16.7000    0.0000 C   0  0
   12.8470  -15.4750    0.0000 O   0  0
   13.1220  -18.5720    0.0000 C   0  0
   10.8660  -14.7250    0.0000 C   0  0
   10.9890  -15.5180    0.0000 C   0  0
   11.0500  -16.3410    0.0000 N   0  0
   11.7670  -17.5920    0.0000 C   0  0  2  0  0  0
   13.8510  -19.0920    0.0000 N   0  0
   12.2290  -18.9580    0.0000 O   0  0
   10.8670  -13.8730    0.0000 C   0  0
   10.1880  -15.8680    0.0000 O   0  0
   12.2820  -18.3220    0.0000 C   0  0
   10.9500  -17.9050    0.0000 C   0  0
   10.1240  -13.5140    0.0000 C   0  0
   11.5490  -13.4090    0.0000 C   0  0
   12.7610  -19.1520    0.0000 C   0  0
   10.0630  -12.6910    0.0000 C   0  0
   11.4880  -12.5860    0.0000 C   0  0
   10.7450  -12.2270    0.0000 C   0  0
   10.6970  -11.3610    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6  9  1  0
  7 12  1  0
  7 13  1  1
 14 10  1  6
 12 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  1  6
 21 27  1  0
 22 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 31 35  1  0
 31 36  2  0
 32 37  1  0
 32 38  2  0
 33 39  1  0
 33 40  1  6
 34 41  1  0
 34 42  2  0
 35 43  1  6
 35 44  1  0
 39 45  1  0
 39 46  2  0
 43 47  1  0
 44 48  1  0
 49 45  1  6
 47 50  1  0
 47 51  2  0
 48 52  1  0
 49 53  1  0
 49 54  1  0
 50 55  1  0
 50 56  1  0
 52 57  1  0
 52 58  2  0
 53 59  1  0
 54 55  1  0
 54 60  2  0
 56 61  1  0
 56 62  1  6
 59 63  2  0
 59 64  1  0
 61 65  1  0
 63 66  1  0
 64 67  2  0
 66 68  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Synonyms>
Oxytocin

> <Source_Id>
HMDB02865

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Oxytocin

> <Canonical_Smiles>
CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC1=O)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N

> <MMDid>
12828

> <Molecular_Formula>
C43H66N12O12S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.43646

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   -3.7430    1.9000    0.0000 C   0  0
   -4.2950    1.2870    0.0000 C   0  0  1  0  0  0
   -4.0400    0.5030    0.0000 C   0  0
   -3.2330    0.3310    0.0000 C   0  0
   -2.6810    0.9440    0.0000 C   0  0  2  0  0  0
   -2.9360    1.7290    0.0000 C   0  0
   -2.9780   -0.4540    0.0000 C   0  0
   -2.1710   -0.6250    0.0000 C   0  0
   -1.6190   -0.0120    0.0000 C   0  0  2  0  0  0
   -1.8740    0.7730    0.0000 C   0  0  2  0  0  0
   -0.8120   -0.1830    0.0000 C   0  0  1  0  0  0
   -0.2600    0.4300    0.0000 C   0  0  2  0  0  0
   -0.5150    1.2140    0.0000 C   0  0
   -1.3220    1.3860    0.0000 C   0  0
   -0.4000   -0.8980    0.0000 C   0  0
    0.4080   -0.7260    0.0000 C   0  0
    0.4940    0.0940    0.0000 C   0  0
   -2.1290    1.5570    0.0000 C   0  0
    0.3530    0.9820    0.0000 C   0  0
    1.2080    0.5070    0.0000 C   0  0  2  0  0  0
    1.2080    1.3320    0.0000 C   0  0
   -5.1020    1.4590    0.0000 O   0  0
    1.9230    0.0940    0.0000 C   0  0
    2.6370    0.5070    0.0000 C   0  0
    3.3520    0.0940    0.0000 C   0  0  1  0  0  0
    4.0660    0.5070    0.0000 C   0  0
    4.0660    1.3320    0.0000 C   0  0
    4.7810    0.0940    0.0000 C   0  0
    3.3520   -0.7310    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 22  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 18  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 21  1  6
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 29  1  1
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
Campesterol

> <Source_Id>
HMDB02869

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Campesterol

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12829

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    5.4960   -5.1270    0.0000 C   0  0
    6.2110   -5.5400    0.0000 C   0  0
    5.4960   -4.3020    0.0000 C   0  0
    6.9250   -6.7770    0.0000 C   0  0
    6.9250   -7.6020    0.0000 C   0  0
    6.2110   -6.3650    0.0000 C   0  0
    6.9250   -4.3020    0.0000 C   0  0
    6.2110   -3.8900    0.0000 C   0  0
    7.6400   -3.8900    0.0000 C   0  0
    7.6400   -8.0150    0.0000 C   0  0
   18.3570   -4.3020    0.0000 C   0  0
   17.6420   -3.8900    0.0000 C   0  0
   16.2140   -3.8900    0.0000 C   0  0
    4.7820   -3.8900    0.0000 C   0  0
   15.4990   -4.3020    0.0000 C   0  0
    7.6400   -6.3650    0.0000 C   0  0
   19.0710   -3.8900    0.0000 C   0  0
   16.9280   -4.3020    0.0000 C   0  0
    8.3540   -4.3020    0.0000 C   0  0
    7.6400   -8.8400    0.0000 C   0  0
   14.7840   -3.8900    0.0000 C   0  0
   17.6420   -3.0650    0.0000 C   0  0
   19.7860   -4.3020    0.0000 C   0  0
    8.3540   -9.2520    0.0000 C   0  0
    8.3540   -5.1270    0.0000 C   0  0
    9.0690   -3.8900    0.0000 C   0  0
   20.5000   -3.8900    0.0000 C   0  0
   14.7840   -3.0650    0.0000 C   0  0
   14.0700   -4.3020    0.0000 C   0  0
    8.3540  -10.0770    0.0000 C   0  0
    9.0690   -8.8400    0.0000 C   0  0
    9.7830   -4.3020    0.0000 C   0  0
   21.2150   -4.3020    0.0000 C   0  0
   20.5000   -3.0650    0.0000 C   0  0
   13.3560   -3.8900    0.0000 C   0  0
   10.4980   -3.8900    0.0000 C   0  0
   12.6410   -4.3020    0.0000 C   0  0
   11.9270   -3.8900    0.0000 C   0  0
   11.2120   -4.3020    0.0000 C   0  0
   11.9270   -3.0650    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  8  2  0
  3 14  1  0
  4  5  1  0
  4  6  2  0
  4 16  1  0
  5 10  1  0
  7  8  1  0
  7  9  1  0
  9 19  1  0
 10 20  1  0
 11 12  1  0
 11 17  1  0
 12 18  2  0
 12 22  1  0
 13 15  1  0
 13 18  1  0
 15 21  1  0
 17 23  1  0
 19 25  1  0
 19 26  2  0
 20 24  2  0
 21 28  1  0
 21 29  2  0
 23 27  2  0
 24 30  1  0
 24 31  1  0
 26 32  1  0
 27 33  1  0
 27 34  1  0
 29 35  1  0
 32 36  2  0
 35 37  2  0
 36 39  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <Synonyms>
Phytofluene

> <Source_Id>
HMDB02871

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phytofluene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C/CC\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
12830

> <Molecular_Formula>
C40H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.48515

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    7.6010   -0.4800    0.0000 S   0  0
   10.4630    1.9170    0.0000 O   0  0
    9.5880   -1.4060    0.0000 O   0  0
    8.9200   -2.7950    0.0000 O   0  0
    7.8390   -4.5030    0.0000 N   0  0
    7.6010   -2.3330    0.0000 N   0  0
    8.0220   -3.6990    0.0000 C   0  0
    7.4180   -3.1380    0.0000 C   0  0
   10.1620    2.6850    0.0000 C   0  0
    8.4440   -5.0640    0.0000 C   0  0
    7.0500   -4.7460    0.0000 C   0  0
    8.7640   -1.4060    0.0000 C   0  0  2  0  0  0
    8.4060   -0.6630    0.0000 C   0  0  2  0  0  0
    8.4060   -2.1500    0.0000 C   0  0
    6.9560   -0.9940    0.0000 C   0  0
    9.9490    1.2720    0.0000 C   0  0
    6.9560   -1.8190    0.0000 C   0  0
    8.9200   -0.0180    0.0000 C   0  0
    6.2420   -0.5820    0.0000 C   0  0
   10.2500    0.5040    0.0000 C   0  0
    9.1330    1.3950    0.0000 C   0  0
    6.2420   -2.2320    0.0000 C   0  0
    8.6180    0.7500    0.0000 C   0  0
    9.7360   -0.1410    0.0000 C   0  0
    5.5270   -0.9940    0.0000 C   0  0
    5.5270   -1.8190    0.0000 C   0  0
 13  1  1  1
  1 15  1  0
  2  9  1  0
  2 16  1  0
 12  3  1  1
  4 14  2  0
  5  7  1  0
  5 10  1  0
  5 11  1  0
  6  8  1  0
  6 14  1  0
  6 17  1  0
  7  8  1  0
 12 13  1  0
 12 14  1  0
 13 18  1  0
 15 17  2  0
 15 19  1  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 19 25  2  0
 20 24  2  0
 21 23  1  0
 22 26  2  0
 25 26  1  0
M  END
> <Synonyms>
Deacetyldiltiazem

> <Source_Id>
HMDB02873

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deacetyldiltiazem

> <Canonical_Smiles>
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O

> <MMDid>
12831

> <Molecular_Formula>
C20H24N2O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.150764

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    1.9520   -0.5080    0.0000 O   0  0
    1.9520    0.9210    0.0000 O   0  5
    3.1890    0.2060    0.0000 O   0  5
    2.3640    0.2060    0.0000 N   0  3
  1  4  2  0
  2  4  1  0
  3  4  1  0
M  CHG  3   2  -1   3  -1   4   1
M  END
> <Synonyms>
Nitrate
nitrate

> <Source_Id>
HMDB02878
NITRATE

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Nitrate

> <Canonical_Smiles>
[O-][N+](=O)[O-]

> <MMDid>
12832

> <Molecular_Formula>
NO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
61.98727

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    3.1460   -2.1580    0.0000 O   0  0
    2.4320   -0.9200    0.0000 O   0  0
    9.5760    2.3800    0.0000 C   0  0
    6.7180   -0.9200    0.0000 C   0  0
    8.8620    2.7920    0.0000 C   0  0
    6.0040   -1.3330    0.0000 C   0  0
    9.5760    1.5550    0.0000 C   0  0
    7.4330   -1.3330    0.0000 C   0  0
    8.8620    3.6170    0.0000 C   0  0
    5.2890   -0.9200    0.0000 C   0  0
   10.2910    1.1420    0.0000 C   0  0
    8.1470   -0.9200    0.0000 C   0  0
    8.1470    4.0300    0.0000 C   0  0
    4.5750   -1.3330    0.0000 C   0  0
   10.2910    0.3170    0.0000 C   0  0
    8.8620   -1.3330    0.0000 C   0  0
    8.1470    4.8550    0.0000 C   0  0
    3.8600   -0.9200    0.0000 C   0  0
   11.0050   -0.0950    0.0000 C   0  0
    9.5760   -0.9200    0.0000 C   0  0
    7.4330    5.2670    0.0000 C   0  0
    3.1460   -1.3330    0.0000 C   0  0
   11.0050   -0.9200    0.0000 C   0  0
   10.2910   -1.3330    0.0000 C   0  0
  1 22  1  0
  2 22  2  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 23 24  2  0
M  END
> <Synonyms>
Cetoleic acid
LMFA01030088

> <Source_Id>
HMDB02884
LMFA01030088

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cetoleic acid

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCCCCC(=O)O

> <MMDid>
12833

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 41 42  0  0  1  0            999 V2000
    5.1040   -9.5480    0.0000 C   0  0
    4.3890   -9.9600    0.0000 C   0  0
    4.3890  -10.7850    0.0000 C   0  0
    5.1040  -11.1980    0.0000 C   0  0
    5.8180  -10.7850    0.0000 C   0  0
    5.8180   -9.9600    0.0000 C   0  0
    4.7160   -8.8190    0.0000 C   0  0
    5.4910   -8.8190    0.0000 C   0  0
    6.5330  -11.1980    0.0000 C   0  0
    3.6750  -11.1980    0.0000 O   0  0
    6.5330   -9.5480    0.0000 C   0  0
    6.5330   -8.7220    0.0000 C   0  0
    7.2470   -8.3100    0.0000 C   0  0
    7.9620   -8.7220    0.0000 C   0  0
    7.2470   -7.4850    0.0000 C   0  0
    8.6760   -8.3100    0.0000 C   0  0
    9.3910   -8.7220    0.0000 C   0  0
   10.1050   -8.3100    0.0000 C   0  0
   10.8200   -8.7220    0.0000 C   0  0
   10.1050   -7.4850    0.0000 C   0  0
   11.5340   -8.3100    0.0000 C   0  0
   11.5340   -7.4850    0.0000 C   0  0
   10.8200   -7.0720    0.0000 C   0  0
   10.8200   -6.2480    0.0000 C   0  0
   11.5340   -5.8350    0.0000 C   0  0
   10.1050   -5.8350    0.0000 C   0  0
   11.5340   -5.0100    0.0000 C   0  0
   12.2480   -4.5980    0.0000 C   0  0
   12.2480   -3.7720    0.0000 C   0  0
   12.9630   -3.3600    0.0000 C   0  0
   12.9630   -2.5350    0.0000 C   0  0
   13.6770   -2.1220    0.0000 C   0  0
   11.5340   -3.3600    0.0000 C   0  0
   14.3920   -2.5350    0.0000 C   0  0
   13.6770   -1.2980    0.0000 C   0  0
   14.3920   -0.8850    0.0000 C   0  0
   13.8620   -3.1670    0.0000 C   0  0
   15.1060   -1.2980    0.0000 C   0  0
   15.1060   -2.1220    0.0000 C   0  0
   14.9220   -3.1670    0.0000 C   0  0
   12.9630   -0.8850    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  1  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  2  0
 35 41  1  0
 36 38  1  0
 38 39  2  0
M  END
> <Synonyms>
cis-3-hydroxy-b,e-Caroten-3'-one

> <Source_Id>
HMDB02890

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-3-hydroxy-b,e-Caroten-3'-one

> <Canonical_Smiles>
C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C)\C=C\C=C(/C)\C=C\C2C(=CC=CC2(C)C)C

> <MMDid>
12834

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    3.7340    1.0810    0.0000 O   0  0
    0.8770    1.0810    0.0000 N   0  0
    2.3060    1.0810    0.0000 N   0  0
    3.0200   -0.1570    0.0000 N   0  0
    0.8770   -0.5690    0.0000 C   0  0
    3.0200    0.6680    0.0000 C   0  0
    1.5910    0.6680    0.0000 C   0  0
    1.5910   -0.1570    0.0000 C   0  0
    2.3060   -0.5690    0.0000 C   0  0
  1  6  2  0
  2  7  1  0
  3  6  1  0
  3  7  1  0
  4  6  1  0
  4  9  2  0
  5  8  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Synonyms>
5-Methylcytosine

> <Source_Id>
HMDB02894

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methylcytosine

> <Canonical_Smiles>
CC1=C(N)NC(=O)N=C1

> <MMDid>
12835

> <Molecular_Formula>
C5H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.058912

$$$$

  SciTegic01210910592D

 40 45  0  0  1  0            999 V2000
   14.3650   -3.6490    0.0000 O   0  0
   14.3650   -9.4240    0.0000 O   0  0
   12.9360   -3.6490    0.0000 O   0  0
   15.7940   -9.4240    0.0000 O   0  0
   15.7940   -3.6490    0.0000 O   0  0
   12.9360   -9.4240    0.0000 O   0  0
   10.7920   -5.7120    0.0000 O   0  0
   17.9370   -7.3620    0.0000 O   0  0
   11.5070   -6.9490    0.0000 O   0  0
   17.2220   -6.1240    0.0000 O   0  0
   14.3650   -6.1240    0.0000 C   0  0  2  0  0  0
   14.3650   -6.9490    0.0000 C   0  0  1  0  0  0
   13.6500   -5.7120    0.0000 C   0  0
   15.0790   -7.3620    0.0000 C   0  0
   15.0790   -5.7120    0.0000 C   0  0
   13.6500   -7.3620    0.0000 C   0  0
   13.6500   -4.8870    0.0000 C   0  0
   15.0790   -8.1870    0.0000 C   0  0
   15.0790   -4.8870    0.0000 C   0  0
   13.6500   -8.1870    0.0000 C   0  0
   14.3650   -4.4740    0.0000 C   0  0
   14.3650   -8.5990    0.0000 C   0  0
   12.9360   -6.1240    0.0000 C   0  0
   15.7940   -6.9490    0.0000 C   0  0
   15.7940   -6.1240    0.0000 C   0  0
   12.9360   -6.9490    0.0000 C   0  0
   12.9360   -4.4740    0.0000 C   0  0
   15.7940   -8.5990    0.0000 C   0  0
   15.7940   -4.4740    0.0000 C   0  0
   12.9360   -8.5990    0.0000 C   0  0
   12.2210   -5.7120    0.0000 C   0  0
   16.5080   -7.3620    0.0000 C   0  0
   16.5080   -5.7120    0.0000 C   0  0
   12.2210   -7.3620    0.0000 C   0  0
   12.2210   -4.8870    0.0000 C   0  0
   16.5080   -8.1870    0.0000 C   0  0
   16.5080   -4.8870    0.0000 C   0  0
   12.2210   -8.1870    0.0000 C   0  0
   11.5070   -6.1240    0.0000 C   0  0
   17.2220   -6.9490    0.0000 C   0  0
  1 21  2  0
  2 22  2  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 39  1  0
  8 40  1  0
  9 39  2  0
 10 40  2  0
 11 12  1  0
 11 13  1  6
 11 15  1  0
 12 14  1  1
 12 16  1  0
 13 17  2  0
 13 23  1  0
 14 18  2  0
 14 24  1  0
 15 19  2  0
 15 25  1  0
 16 20  2  0
 16 26  1  0
 17 21  1  0
 17 27  1  0
 18 22  1  0
 18 28  1  0
 19 21  1  0
 19 29  1  0
 20 22  1  0
 20 30  1  0
 23 31  2  0
 24 32  2  0
 25 33  2  0
 26 34  2  0
 27 35  2  0
 28 36  2  0
 29 37  2  0
 30 38  2  0
 31 35  1  0
 31 39  1  0
 32 36  1  0
 32 40  1  0
 33 37  1  0
 34 38  1  0
M  END
> <Synonyms>
Sennidin B

> <Source_Id>
HMDB02895

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sennidin B

> <Canonical_Smiles>
OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3[C@@H]([C@H]4c5cccc(O)c5C(=O)c6c(O)cc(cc46)C(=O)O)c2c1

> <MMDid>
12836

> <Molecular_Formula>
C30H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.09

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    1.2940    0.1360    0.0000 O   0  0
   -0.8490   -4.4020    0.0000 O   0  0
   -2.2780   -1.9270    0.0000 O   0  0
   -1.5640   -0.6890    0.0000 O   0  0
   -0.1350   -3.1640    0.0000 O   0  0
   -2.2780    0.5480    0.0000 O   0  0
    1.2940   -0.6890    0.0000 C   0  0  1  0  0  0
    2.0090   -1.1020    0.0000 C   0  0
    2.7230   -0.6890    0.0000 C   0  0
    3.4370   -1.1020    0.0000 C   0  0
    4.1520   -0.6890    0.0000 C   0  0
   -0.8490   -1.1020    0.0000 C   0  0
   -0.8490    0.5480    0.0000 C   0  0
    4.8660   -1.1020    0.0000 C   0  0
   -0.8490   -3.5770    0.0000 C   0  0
   -1.5640   -2.3390    0.0000 C   0  0  2  0  0  0
   -0.8490   -1.9270    0.0000 C   0  0  1  0  0  0
   -0.1350   -2.3390    0.0000 C   0  0  1  0  0  0
   -1.5640   -3.1640    0.0000 C   0  0
   -1.5640    0.1360    0.0000 C   0  0
   -0.1350   -0.6890    0.0000 C   0  0
   -0.1350    0.1360    0.0000 C   0  0
    0.5800   -1.1020    0.0000 C   0  0
    0.5800   -1.9270    0.0000 C   0  0
  7  1  1  1
  2 15  1  0
 16  3  1  6
  4 20  1  0
  5 15  1  0
  5 18  1  0
  6 20  2  0
  7  8  1  0
  7 23  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 17 12  1  6
 12 21  1  0
 13 20  1  0
 13 22  1  0
 15 19  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 18 24  1  1
 21 22  2  0
 23 24  2  0
M  END
> <Synonyms>
2,3-Dinor-TXB2
LMFA03030003

> <Source_Id>
HMDB02904
LMFA03030003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Dinor-TXB2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CC(=O)O

> <MMDid>
12837

> <Molecular_Formula>
C18H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.20424

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    6.7540   -0.0210    0.0000 O   0  0
    6.0400   -2.0840    0.0000 O   0  0
    7.4690   -2.0840    0.0000 O   0  0
    4.6110   -1.2590    0.0000 O   0  0
    8.8980   -1.2590    0.0000 O   0  0
    6.7540   -0.8460    0.0000 C   0  0
    6.0400   -1.2590    0.0000 C   0  0  2  0  0  0
    7.4690   -1.2590    0.0000 C   0  0  1  0  0  0
    5.3260   -0.8460    0.0000 C   0  0
    8.1840   -0.8460    0.0000 C   0  0
  1  6  1  0
  7  2  1  1
  8  3  1  1
  4  9  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Synonyms>
D-Xylitol

> <Source_Id>
HMDB02917

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Xylitol

> <Canonical_Smiles>
OC[C@@H](O)C(O)[C@@H](O)CO

> <MMDid>
12838

> <Molecular_Formula>
C5H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.068475

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   20.3180  -10.2140    0.0000 C   0  0  2  0  0  0
   21.0320   -9.8010    0.0000 C   0  0  2  0  0  0
   21.7470  -10.2140    0.0000 C   0  0  1  0  0  0
   21.7470  -11.0390    0.0000 C   0  0  2  0  0  0
   21.0320  -11.4510    0.0000 O   0  0
   20.3180  -11.0390    0.0000 C   0  0  2  0  0  0
   19.6030  -11.4510    0.0000 O   0  0
   19.6030   -9.8010    0.0000 O   0  0
   19.6030  -12.2760    0.0000 C   0  0  1  0  0  0
   18.8890  -12.6890    0.0000 C   0  0  2  0  0  0
   20.3180  -12.6890    0.0000 C   0  0  2  0  0  0
   20.3180  -13.5140    0.0000 O   0  0
   21.0320  -12.2760    0.0000 C   0  0
   21.7470  -12.6890    0.0000 O   0  0
   18.8890  -13.5140    0.0000 O   0  0
   18.1740  -12.2760    0.0000 C   0  0  1  0  0  0
   18.1740  -11.4510    0.0000 O   0  0
   17.4600  -12.6890    0.0000 C   0  0
   16.7460  -12.2760    0.0000 O   0  0
   22.4610   -9.8010    0.0000 O   0  0
   21.0320   -8.9760    0.0000 O   0  0
   22.4610  -11.4510    0.0000 C   0  0
   22.4610  -12.2760    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  6
  2  3  1  0
  2 21  1  1
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 22  1  1
  5  6  1  0
  6  7  1  6
  9  7  1  6
  9 10  1  0
  9 11  1  0
 10 15  1  6
 10 16  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 22 23  1  0
M  END
> <Synonyms>
Maltitol

> <Source_Id>
HMDB02928

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Maltitol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO

> <MMDid>
12839

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   -0.1270    1.3270    0.0000 O   0  0
   -0.8420    0.0890    0.0000 O   0  0
   -0.1270   -1.1480    0.0000 O   0  0
    2.0160    0.9140    0.0000 O   0  0
    1.3020   -0.3230    0.0000 N   0  0
    0.5870    0.0890    0.0000 C   0  0  1  0  0  0
    0.5870    0.9140    0.0000 C   0  0
    2.7300   -0.3230    0.0000 C   0  0
   -0.1270   -0.3230    0.0000 C   0  0
    2.0160    0.0890    0.0000 C   0  0
  1  7  1  0
  2  9  1  0
  3  9  2  0
  4 10  2  0
  6  5  1  6
  5 10  1  0
  6  7  1  0
  6  9  1  0
  8 10  1  0
M  END
> <Synonyms>
N-Acetylserine

> <Source_Id>
HMDB02931

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylserine

> <Canonical_Smiles>
CC(=O)N[C@@H](CO)C(=O)O

> <MMDid>
12840

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    5.1830  -11.5050    0.0000 C   0  0
    4.4690  -11.9170    0.0000 C   0  0
    4.4690  -12.7420    0.0000 C   0  0
    5.1830  -13.1550    0.0000 C   0  0
    5.8980  -12.7420    0.0000 C   0  0
    5.8980  -11.9170    0.0000 C   0  0
    4.7960  -10.7760    0.0000 C   0  0
    5.5710  -10.7760    0.0000 C   0  0
    6.6120  -13.1550    0.0000 C   0  0
    6.6120  -11.5050    0.0000 C   0  0
    6.6120  -10.6800    0.0000 C   0  0
    7.3270  -10.2670    0.0000 C   0  0
    8.0410  -10.6800    0.0000 C   0  0
    7.3270   -9.4420    0.0000 C   0  0
    8.7560  -10.2670    0.0000 C   0  0
    9.4700  -10.6800    0.0000 C   0  0
   10.1850  -10.2670    0.0000 C   0  0
   10.8990  -10.6800    0.0000 C   0  0
   10.1850   -9.4420    0.0000 C   0  0
   11.6140  -10.2670    0.0000 C   0  0
   11.6140   -9.4420    0.0000 C   0  0
   10.8990   -9.0300    0.0000 C   0  0
   10.8990   -8.2050    0.0000 C   0  0
   11.6140   -7.7920    0.0000 C   0  0
   10.1850   -7.7920    0.0000 C   0  0
   11.6140   -6.9670    0.0000 C   0  0
   12.3280   -6.5550    0.0000 C   0  0
   12.3280   -5.7300    0.0000 C   0  0
   13.0430   -5.3170    0.0000 C   0  0
   13.0430   -4.4920    0.0000 C   0  0
   13.7570   -4.0800    0.0000 C   0  0
   11.6140   -5.3170    0.0000 C   0  0
   14.4720   -4.4920    0.0000 C   0  0
   13.7570   -3.2550    0.0000 C   0  0
   14.4720   -2.8420    0.0000 C   0  0
   13.9410   -5.1240    0.0000 C   0  0
   15.1860   -3.2550    0.0000 C   0  0
   15.1860   -4.0800    0.0000 C   0  0
   15.0020   -5.1240    0.0000 C   0  0
   13.0430   -2.8420    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 32  1  0
 29 30  2  0
 30 31  1  0
 31 33  1  0
 31 34  2  0
 33 36  1  0
 33 38  1  0
 33 39  1  0
 34 35  1  0
 34 40  1  0
 35 37  1  0
 37 38  1  0
M  END
> <Synonyms>
cis-b,b-Carotene

> <Source_Id>
HMDB02935

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-b,b-Carotene

> <Canonical_Smiles>
C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
12841

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    9.6130   -6.5790    0.0000 C   0  0
   10.3280   -6.9910    0.0000 C   0  0
    9.6130   -5.7540    0.0000 C   0  0
   11.0420   -8.2290    0.0000 C   0  0
   11.0420   -9.0540    0.0000 C   0  0
   10.3280   -7.8160    0.0000 C   0  0
    8.8980   -4.5160    0.0000 C   0  0
    8.8980   -5.3410    0.0000 C   0  0
    8.1840   -4.1040    0.0000 C   0  0
   11.7560   -9.4660    0.0000 C   0  0
   16.0430   -2.0410    0.0000 C   0  0
   15.3290   -1.6290    0.0000 C   0  0
   13.9000   -1.6290    0.0000 C   0  0
   10.3280   -5.3410    0.0000 C   0  0
   13.1850   -2.0410    0.0000 C   0  0
   11.7560   -7.8160    0.0000 C   0  0
   16.7580   -1.6290    0.0000 C   0  0
   14.6140   -2.0410    0.0000 C   0  0
    8.1840   -3.2790    0.0000 C   0  0
   11.7560  -10.2910    0.0000 C   0  0
   12.4710   -1.6290    0.0000 C   0  0
   15.3290   -0.8040    0.0000 C   0  0
   17.4720   -2.0410    0.0000 C   0  0
   11.0420  -10.7040    0.0000 C   0  0
    8.8980   -2.8660    0.0000 C   0  0
    7.4700   -2.8660    0.0000 C   0  0
   18.1870   -1.6290    0.0000 C   0  0
   12.4710   -0.8040    0.0000 C   0  0
   11.7560   -2.0410    0.0000 C   0  0
   10.3280  -10.2910    0.0000 C   0  0
   11.0420  -11.5290    0.0000 C   0  0
    7.4700   -2.0410    0.0000 C   0  0
   18.9010   -2.0410    0.0000 C   0  0
   18.1870   -0.8040    0.0000 C   0  0
   11.0420   -1.6290    0.0000 C   0  0
    8.1840   -1.6290    0.0000 C   0  0
   10.3280   -2.0410    0.0000 C   0  0
    9.6130   -1.6290    0.0000 C   0  0
    8.8980   -2.0410    0.0000 C   0  0
    9.6130   -0.8040    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  8  2  0
  3 14  1  0
  4  5  1  0
  4  6  2  0
  4 16  1  0
  5 10  1  0
  7  8  1  0
  7  9  1  0
  9 19  1  0
 10 20  1  0
 11 12  1  0
 11 17  1  0
 12 18  2  0
 12 22  1  0
 13 15  1  0
 13 18  1  0
 15 21  1  0
 17 23  1  0
 19 25  1  0
 19 26  2  0
 20 24  2  0
 21 28  1  0
 21 29  2  0
 23 27  2  0
 24 30  1  0
 24 31  1  0
 26 32  1  0
 27 33  1  0
 27 34  1  0
 29 35  1  0
 32 36  2  0
 35 37  2  0
 36 39  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <Synonyms>
cis-7,7',8,8',11,12-hexahydro-Carotene

> <Source_Id>
HMDB02936

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-7,7',8,8',11,12-hexahydro-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
12842

> <Molecular_Formula>
C40H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.48515

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    2.3800    1.3160    0.0000 O   0  0
    4.5240   -1.5710    0.0000 O   0  0
    7.3820   -2.3960    0.0000 O   0  0
    8.8110    0.0790    0.0000 O   0  0
    2.3800   -0.3340    0.0000 O   0  0
    5.9530    0.0790    0.0000 O   0  0
    5.9530   -2.3960    0.0000 O   0  0
    2.3800    2.1410    0.0000 C   0  0
    5.2380   -1.1590    0.0000 C   0  0
    5.2380   -0.3340    0.0000 C   0  0
    5.9530   -1.5710    0.0000 C   0  0
    7.3820   -1.5710    0.0000 C   0  0
    8.0960   -0.3340    0.0000 C   0  0
    3.0950    0.0790    0.0000 C   0  0
    3.0950    0.9040    0.0000 C   0  0
    6.6670   -0.3340    0.0000 C   0  0
    4.5240    0.0790    0.0000 C   0  0
    6.6670   -1.1590    0.0000 C   0  0
    8.0960   -1.1590    0.0000 C   0  0
    7.3820    0.0790    0.0000 C   0  0
    3.8090   -0.3340    0.0000 C   0  0
    3.8090    1.3160    0.0000 C   0  0
    4.5240    0.9040    0.0000 C   0  0
  1  8  1  0
  1 15  1  0
  2  9  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 10  1  0
  6 16  1  0
  7 11  2  0
  9 10  1  0
  9 11  1  0
 10 17  1  0
 11 18  1  0
 12 18  2  0
 12 19  1  0
 13 19  2  0
 13 20  1  0
 14 15  2  0
 14 21  1  0
 15 22  1  0
 16 18  1  0
 16 20  2  0
 17 21  2  0
 17 23  1  0
 22 23  2  0
M  END
> <Synonyms>
Tamarixetin

> <Source_Id>
HMDB02937

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tamarixetin

> <Canonical_Smiles>
COc1ccc(cc1O)C2Oc3cc(O)cc(O)c3C(=O)C2O

> <MMDid>
12843

> <Molecular_Formula>
C16H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.073955

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    3.9490    1.8430    0.0000 O   0  0
    2.5200    1.0180    0.0000 C   0  0
    3.2340    0.6060    0.0000 C   0  0
    1.8060    0.6060    0.0000 C   0  0
    2.5200    1.8430    0.0000 C   0  0
    3.9490    1.0180    0.0000 C   0  0
    4.6640    0.6060    0.0000 C   0  0
  1  6  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  1  0
M  END
> <Synonyms>
Methyl isobutyl ketone
Methyl isobutyl ketone (NF)

> <Source_Id>
HMDB02939
D04989

> <Source>
HMDB
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Methyl isobutyl ketone

> <Canonical_Smiles>
CC(C)CC(=O)C

> <MMDid>
12844

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   14.2760  -15.6730    0.0000 C   0  0
   13.5610  -16.0850    0.0000 C   0  0
   13.5610  -16.9100    0.0000 C   0  0  2  0  0  0
   14.2760  -17.3230    0.0000 C   0  0
   14.9900  -16.9100    0.0000 C   0  0
   14.9900  -16.0850    0.0000 C   0  0  1  0  0  0
   13.8880  -14.9440    0.0000 C   0  0
   14.6630  -14.9440    0.0000 C   0  0
   15.7050  -17.3230    0.0000 C   0  0
   12.8470  -17.3230    0.0000 O   0  0
   15.7050  -15.6730    0.0000 C   0  0
   15.7050  -14.8480    0.0000 C   0  0
   16.4190  -14.4350    0.0000 C   0  0
   17.1340  -14.8480    0.0000 C   0  0
   16.4190  -13.6100    0.0000 C   0  0
   17.1340  -15.6730    0.0000 C   0  0
   17.8480  -16.0850    0.0000 C   0  0
   17.8480  -16.9100    0.0000 C   0  0
   18.5620  -17.3230    0.0000 C   0  0
   17.1340  -17.3230    0.0000 C   0  0
   18.5620  -18.1480    0.0000 C   0  0
   19.2770  -18.5600    0.0000 C   0  0
   19.2770  -19.3850    0.0000 C   0  0
   19.9910  -19.7980    0.0000 C   0  0
   19.9910  -20.6230    0.0000 C   0  0
   20.7060  -19.3850    0.0000 C   0  0
   20.7060  -21.0350    0.0000 C   0  0
   20.7060  -21.8600    0.0000 C   0  0
   21.4200  -22.2730    0.0000 C   0  0
   21.4200  -23.0980    0.0000 C   0  0
   22.1350  -23.5100    0.0000 C   0  0
   22.1350  -24.3350    0.0000 C   0  0
   22.1350  -21.8600    0.0000 C   0  0
   21.4200  -24.7480    0.0000 C   0  0
   22.8490  -24.7480    0.0000 C   0  0
   22.8490  -25.5730    0.0000 C   0  0
   21.1380  -23.9720    0.0000 C   0  0
   22.1350  -25.9850    0.0000 C   0  0  2  0  0  0
   21.4200  -25.5730    0.0000 C   0  0
   20.6080  -24.8910    0.0000 C   0  0
   22.1350  -26.8100    0.0000 O   0  0
   23.5640  -24.3350    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  6
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol

> <Source_Id>
HMDB02950

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)\C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
12845

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   -0.7140    0.8250    0.0000 C   0  0  2  0  0  0
    0.0000    0.4120    0.0000 C   0  0  1  0  0  0
    0.0000   -0.4120    0.0000 C   0  0  2  0  0  0
   -0.7140   -0.8250    0.0000 C   0  0  1  0  0  0
   -1.4290   -0.4120    0.0000 C   0  0  2  0  0  0
   -1.4290    0.4120    0.0000 C   0  0  2  0  0  0
   -2.1430    0.8250    0.0000 O   0  0
   -0.7140    1.6500    0.0000 O   0  0
    0.7140    0.8250    0.0000 O   0  0
   -0.7140   -1.6500    0.0000 O   0  0
   -2.1430   -0.8250    0.0000 O   0  0
    0.7140   -0.8250    0.0000 O   0  0
   -2.8580   -0.4120    0.0000 P   0  0
   -2.4450    0.3020    0.0000 O   0  0
   -3.2700   -1.1270    0.0000 O   0  0
   -3.5720    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  6
  2  3  1  0
  2  9  1  6
  3  4  1  0
  3 12  1  1
  4  5  1  0
  4 10  1  6
  5  6  1  0
  5 11  1  1
  6  7  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <Synonyms>
Inositol phosphate
myo-Inositol 4-phosphate

> <Source_Id>
HMDB02985
C03546

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Inositol phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
12846

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   18.5370    4.0210    0.0000 S   0  0
    5.2830    3.1730    0.0000 P   0  0
    7.8160    4.2950    0.0000 P   0  0
    9.2420    4.2040    0.0000 P   0  0
    5.6690    5.6680    0.0000 O   0  0
    4.7060    3.7630    0.0000 O   0  0
    3.5930    5.1710    0.0000 O   0  0
    7.1290    4.7520    0.0000 O   0  0
    4.6930    2.5960    0.0000 O   0  0
    5.8600    2.5830    0.0000 O   0  0
    8.5020    3.8380    0.0000 O   0  0
    5.8730    3.7490    0.0000 O   0  0
    9.9810    4.5690    0.0000 O   0  0
    7.3580    3.6080    0.0000 O   0  0
    8.2730    4.9820    0.0000 O   0  0
   12.1990    5.6670    0.0000 O   0  0
    8.8760    4.9430    0.0000 O   0  0
    9.6070    3.4640    0.0000 O   0  0
   12.7800    3.5630    0.0000 O   0  0
   15.6320    3.3800    0.0000 O   0  0
   19.3290    5.2100    0.0000 O   0  0
    4.5880    6.6650    0.0000 N   0  0
    3.7610    7.7120    0.0000 N   0  0
    5.8620    7.4710    0.0000 N   0  0
    5.6550    8.8850    0.0000 N   0  0
    4.3270    9.4120    0.0000 N   0  0
   13.5720    4.7520    0.0000 N   0  0
   16.4240    4.5690    0.0000 N   0  0
    4.9290    4.5570    0.0000 C   0  0
    4.4180    5.2040    0.0000 C   0  0
    5.7030    4.8440    0.0000 C   0  0
    4.8750    5.8910    0.0000 C   0  0
    6.3900    4.3860    0.0000 C   0  0
    5.0460    7.3510    0.0000 C   0  0
    3.7940    6.8880    0.0000 C   0  0
    4.5340    7.9980    0.0000 C   0  0
   11.4070    4.4780    0.0000 C   0  0
    4.8390    8.7650    0.0000 C   0  0
   12.1460    4.8440    0.0000 C   0  0
   10.6680    4.1120    0.0000 C   0  0
   11.0410    5.2170    0.0000 C   0  0
   11.7730    3.7380    0.0000 C   0  0
    6.1670    8.2370    0.0000 C   0  0
   12.8330    4.3860    0.0000 C   0  0
   14.2590    4.2950    0.0000 C   0  0
   14.9980    4.6610    0.0000 C   0  0
   15.6850    4.2040    0.0000 C   0  0
   17.1110    4.1120    0.0000 C   0  0
   22.8150    3.7460    0.0000 C   0  0
   22.1280    4.2040    0.0000 C   0  0
   17.8500    4.4780    0.0000 C   0  0
   23.5540    4.1120    0.0000 C   0  0
   21.3890    3.8380    0.0000 C   0  0
   24.2410    3.6550    0.0000 C   0  0
   20.7020    4.2950    0.0000 C   0  0
   19.9630    3.9290    0.0000 C   0  0
   19.2760    4.3860    0.0000 C   0  0
  1 51  1  0
  1 57  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
  6 29  1  0
  7 30  1  0
  8 33  1  0
 13 40  1  0
 16 39  1  0
 19 44  2  0
 20 47  2  0
 21 57  2  0
 22 32  1  0
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 43  1  0
 25 38  1  0
 25 43  2  0
 26 38  1  0
 27 44  1  0
 27 45  1  0
 28 47  1  0
 28 48  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 36 38  2  0
 37 39  1  0
 37 40  1  0
 37 41  1  0
 37 42  1  0
 39 44  1  0
 45 46  1  0
 46 47  1  0
 48 51  1  0
 49 50  1  0
 49 52  1  0
 50 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
M  END
> <Synonyms>
S-2-Octenoyl CoA

> <Source_Id>
HMDB02992

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-2-Octenoyl CoA

> <Canonical_Smiles>
CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12847

> <Molecular_Formula>
C29H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.20403

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   20.3960  -13.3310    0.0000 O   0  0
   19.6810  -11.2680    0.0000 O   0  0
   21.8240  -12.5060    0.0000 O   0  0
   18.2520  -12.0940    0.0000 O   0  0
   20.3960  -12.5060    0.0000 C   0  0  1  0  0  0
   19.6810  -12.0940    0.0000 C   0  0  2  0  0  0
   21.1100  -12.0940    0.0000 C   0  0
   18.9670  -12.5060    0.0000 C   0  0
  5  1  1  1
  6  2  1  6
  3  7  1  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
Erythritol
Meso-Erythritol

> <Source_Id>
HMDB02994
DB04481

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Erythritol

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)CO

> <MMDid>
12848

> <Molecular_Formula>
C4H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.05791

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
    9.0630   -1.5740    0.0000 O   0  0
    5.4910   -1.9870    0.0000 O   0  0
    4.0620   -4.4620    0.0000 O   0  0
    2.6330   -4.4620    0.0000 O   0  0
   11.9210   -0.7490    0.0000 C   0  0
   11.2060   -0.3370    0.0000 C   0  0
   12.6360   -0.3370    0.0000 C   0  0
   10.4920   -0.7490    0.0000 C   0  0
   13.3500   -0.7490    0.0000 C   0  0
    9.7780   -0.3370    0.0000 C   0  0
   14.0640   -0.3370    0.0000 C   0  0
    9.0630   -0.7490    0.0000 C   0  0
    8.3490   -0.3370    0.0000 C   0  0
   14.7790   -0.7490    0.0000 C   0  0
    7.6340   -0.7490    0.0000 C   0  0
    4.0620   -1.9870    0.0000 C   0  0
    4.0620   -2.8120    0.0000 C   0  0
    4.7760   -1.5740    0.0000 C   0  0  1  0  0  0
    3.3470   -3.2240    0.0000 C   0  0
    6.9200   -0.3370    0.0000 C   0  0
    4.7760   -0.7490    0.0000 C   0  0
    6.2050   -0.7490    0.0000 C   0  0
    5.4910   -0.3370    0.0000 C   0  0
    3.3470   -4.0490    0.0000 C   0  0
  1 12  2  0
 18  2  1  1
  3 24  1  0
  4 24  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 14  1  0
 12 13  1  0
 13 15  1  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 19 24  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Synonyms>
12-keto-tetrahydro-Leukotriene B4
LMFA03020004

> <Source_Id>
HMDB02995
LMFA03020004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12-keto-tetrahydro-Leukotriene B4

> <Canonical_Smiles>
CCCCCCCCC(=O)CC\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
12849

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
    7.1750    2.2090    0.0000 O   0  0
    8.1720    3.2900    0.0000 O   0  0
    1.4750    1.9260    0.0000 O   0  0
    6.4140    1.6080    0.0000 C   0  0  1  0  0  0
    5.9570    0.9210    0.0000 C   0  0  2  0  0  0
    7.2090    1.3840    0.0000 C   0  0  2  0  0  0
    5.1340    0.9740    0.0000 C   0  0  1  0  0  0
    4.7680    1.7140    0.0000 C   0  0  2  0  0  0
    6.0490    2.3470    0.0000 C   0  0
    6.4680    0.2740    0.0000 C   0  0
    7.2420    0.5600    0.0000 C   0  0
    5.2250    2.4000    0.0000 C   0  0
    3.9440    1.7660    0.0000 C   0  0  2  0  0  0
    8.0030    1.1610    0.0000 C   0  0
    6.7190    2.3740    0.0000 C   0  0
    4.6760    0.2880    0.0000 C   0  0
    3.4870    1.0800    0.0000 C   0  0
    3.5790    2.5060    0.0000 C   0  0
    8.4600    1.8480    0.0000 C   0  0
    4.4020    2.4530    0.0000 C   0  0
    3.8530    0.3400    0.0000 C   0  0
    7.9490    2.4950    0.0000 C   0  0
    2.7560    2.5590    0.0000 C   0  0
    2.6640    1.1330    0.0000 C   0  0
    2.2980    1.8720    0.0000 C   0  0
  6  1  1  1
  1 22  1  0
  2 22  2  0
  3 25  2  0
  4  5  1  0
  4  6  1  0
  4  9  1  6
  4 15  1  1
  5  7  1  0
  5 10  1  1
  6 11  1  0
  6 14  1  6
  7  8  1  0
  7 16  1  6
  8 12  1  1
  8 13  1  0
  9 12  1  0
 10 11  1  0
 13 17  1  0
 13 18  1  6
 13 20  1  1
 14 19  1  0
 16 21  2  0
 17 21  1  0
 17 24  2  0
 18 23  1  0
 19 22  1  0
 23 25  1  0
 24 25  1  0
M  END
> <Synonyms>
Canrenone

> <Source_Id>
HMDB03033

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Canrenone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5

> <MMDid>
12850

> <Molecular_Formula>
C22H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.203845

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    2.4930    1.3420    0.0000 I   0  0
    2.4930   -1.9580    0.0000 I   0  0
   -0.3650   -1.9580    0.0000 I   0  0
    3.9220    1.3420    0.0000 S   0  0
    3.9220    0.5170    0.0000 O   0  0
    1.0640   -1.1330    0.0000 O   0  0
    4.7470    1.3420    0.0000 O   0  0
    2.4930   -3.6080    0.0000 O   0  0
    3.9220    2.1670    0.0000 O   0  0
    3.0970    1.3420    0.0000 O   0  0
    3.2080   -4.8460    0.0000 O   0  0
    1.7790   -5.6700    0.0000 N   0  0
    1.7790   -4.8460    0.0000 C   0  0  1  0  0  0
    1.0640   -4.4330    0.0000 C   0  0
    2.4930   -4.4330    0.0000 C   0  0
    2.4930    0.5170    0.0000 C   0  0
    0.3500   -2.3700    0.0000 C   0  0
    1.7790   -2.3700    0.0000 C   0  0
    1.0640   -1.9580    0.0000 C   0  0
    3.2080    0.1040    0.0000 C   0  0
    1.7790   -0.7200    0.0000 C   0  0
    1.0640   -3.6080    0.0000 C   0  0
    1.7790    0.1040    0.0000 C   0  0
    0.3500   -3.1960    0.0000 C   0  0
    1.7790   -3.1960    0.0000 C   0  0
    3.2080   -0.7200    0.0000 C   0  0
    2.4930   -1.1330    0.0000 C   0  0
  1 16  1  0
  2 18  1  0
  3 17  1  0
  4  5  1  0
  4  7  1  0
  4  9  2  0
  4 10  2  0
  5 20  1  0
  6 19  1  0
  6 21  1  0
  8 15  1  0
 11 15  2  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 14 22  1  0
 16 20  2  0
 16 23  1  0
 17 19  2  0
 17 24  1  0
 18 19  1  0
 18 25  2  0
 20 26  1  0
 21 23  2  0
 21 27  1  0
 22 24  2  0
 22 25  1  0
 26 27  2  0
M  END
> <Synonyms>
Triiodothyronine sulfate

> <Source_Id>
HMDB03036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Triiodothyronine sulfate

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
12851

> <Molecular_Formula>
C15H12I3NO7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.746854

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    4.5060   -0.4670    0.0000 O   0  0
    4.5060   -7.8920    0.0000 O   0  0
    5.2200   -6.6540    0.0000 O   0  0
    3.7920   -0.0540    0.0000 C   0  0
    7.3640   -7.8920    0.0000 C   0  0
    4.5060   -5.4170    0.0000 C   0  0
    5.9350   -1.2920    0.0000 C   0  0
    5.9350   -2.9420    0.0000 C   0  0
    3.0770   -2.9420    0.0000 C   0  0
    5.2200   -7.4790    0.0000 C   0  0
    6.6490   -7.4790    0.0000 C   0  0
    5.2200   -5.0040    0.0000 C   0  0
    5.9350   -7.8920    0.0000 C   0  0
    5.9350   -5.4170    0.0000 C   0  0
    6.6490   -6.6540    0.0000 C   0  0
    5.9350   -6.2420    0.0000 C   0  0
    5.2200   -4.1790    0.0000 C   0  0
    4.5060   -3.7670    0.0000 C   0  0
    4.5060   -1.2920    0.0000 C   0  0
    5.2200   -1.7040    0.0000 C   0  0
    5.2200   -2.5290    0.0000 C   0  0
    3.7920   -2.5290    0.0000 C   0  0
    4.5060   -2.9420    0.0000 C   0  0
    3.7920   -1.7040    0.0000 C   0  0
  1  4  1  0
  1 19  1  0
  2 10  1  0
  3 10  2  0
  5 11  1  0
  6 12  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 13  1  0
 11 13  2  0
 11 15  1  0
 12 14  2  0
 12 17  1  0
 14 16  1  0
 15 16  2  0
 17 18  2  0
 18 23  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 23  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
Isoacitretin
Acitretin

> <Source_Id>
HMDB03039
DB00459

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Isoacitretin

> <Canonical_Smiles>
COc1cc(C)c(\C=C\C(=C\C=C\C(=C/C(=O)O)\C)\C)c(C)c1C

> <MMDid>
12852

> <Molecular_Formula>
C21H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.188195

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
   21.3670  -14.2410    0.0000 N   0  0
   21.3670  -15.0660    0.0000 C   0  0
   20.6520  -15.4790    0.0000 N   0  0
   19.9380  -15.0660    0.0000 C   0  0
   19.9380  -14.2410    0.0000 C   0  0
   20.6520  -13.8290    0.0000 C   0  0
   19.1530  -15.3210    0.0000 N   0  0
   18.6680  -14.6540    0.0000 C   0  0
   19.1530  -13.9860    0.0000 N   0  0
   20.6520  -13.0040    0.0000 O   0  0
   18.8980  -16.1060    0.0000 C   0  0
   19.3830  -16.7730    0.0000 C   0  0  2  0  0  0
   18.8980  -17.4410    0.0000 C   0  0  1  0  0  0
   18.1140  -17.1860    0.0000 C   0  0  2  0  0  0
   18.1140  -16.3610    0.0000 O   0  0
   17.4460  -17.6710    0.0000 C   0  0
   16.6930  -17.3350    0.0000 O   0  0
   19.1530  -18.2250    0.0000 O   0  0
   20.2080  -16.7730    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  6 10  2  0
  7  8  1  1
  7 11  1  0
  8  9  2  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 12 19  1  1
 13 14  1  0
 13 18  1  6
 14 15  1  0
 14 16  1  1
 16 17  1  0
M  END
> <Synonyms>
Arabinosylhypoxanthine

> <Source_Id>
HMDB03040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Arabinosylhypoxanthine

> <Canonical_Smiles>
OC[C@H]1OC([C@@H](O)[C@@H]1O)n2cnc3C(=O)N=CNc23

> <MMDid>
12853

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   15.5190  -13.5710    0.0000 C   0  0
   16.1860  -14.0560    0.0000 N   0  0
   15.9320  -14.8410    0.0000 C   0  0
   15.1060  -14.8410    0.0000 C   0  0
   14.8520  -14.0560    0.0000 N   0  0
   15.5190  -12.7460    0.0000 S   0  0
   14.6220  -15.5080    0.0000 C   0  0
   13.8010  -15.4220    0.0000 C   0  0  2  0  0  0
   13.3160  -16.0900    0.0000 N   0  3
   13.4660  -14.6680    0.0000 C   0  0
   12.6450  -14.5820    0.0000 O   0  0
   13.9500  -14.0010    0.0000 O   0  5
   12.6490  -15.6050    0.0000 C   0  0
   12.8310  -16.7570    0.0000 C   0  0
   13.9840  -16.5740    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  1  6  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  8  7  1  6
  8  9  1  0
  8 10  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
 10 11  2  0
 10 12  1  0
M  CHG  2   9   1  12  -1
M  END
> <Synonyms>
Ergothioneine

> <Source_Id>
HMDB03045

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ergothioneine

> <Canonical_Smiles>
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]

> <MMDid>
12854

> <Molecular_Formula>
C9H15N3O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.088498

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    5.9460   -0.6050    0.0000 C   0  0
    6.2260    0.1710    0.0000 C   0  0
    5.6950    0.8020    0.0000 C   0  0
    4.8830    0.6560    0.0000 C   0  0
    4.6020   -0.1200    0.0000 C   0  0  2  0  0  0
    5.1340   -0.7500    0.0000 C   0  0
    4.3510    1.2870    0.0000 C   0  0
    3.5390    1.1420    0.0000 C   0  0
    3.2580    0.3660    0.0000 C   0  0  2  0  0  0
    3.7900   -0.2650    0.0000 C   0  0  2  0  0  0
    2.4460    0.2210    0.0000 C   0  0  1  0  0  0
    2.1660   -0.5550    0.0000 C   0  0  2  0  0  0
    2.6980   -1.1860    0.0000 C   0  0
    3.5100   -1.0410    0.0000 C   0  0
    1.7950    0.7270    0.0000 C   0  0
    1.1120    0.2640    0.0000 C   0  0
    1.3410   -0.5280    0.0000 C   0  0
    7.0390    0.3160    0.0000 O   0  0
    4.3220   -0.8960    0.0000 C   0  0
    1.8060   -1.2980    0.0000 C   0  0
    0.8350   -1.1800    0.0000 C   0  0  2  0  0  0
    1.1460   -1.9440    0.0000 O   0  0
    0.0180   -1.0670    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  6
M  END
> <Synonyms>
20a-Dihydroprogesterone

> <Source_Id>
HMDB03069

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
20a-Dihydroprogesterone

> <Canonical_Smiles>
C[C@@H](O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12855

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   -1.3710  -25.6580    0.0000 C   0  0
   -0.6560  -25.2450    0.0000 C   0  0
    0.0580  -25.6580    0.0000 C   0  0
   -0.6560  -24.4200    0.0000 C   0  0
    0.0580  -24.0080    0.0000 C   0  0
    0.0580  -23.1830    0.0000 C   0  0
    0.7730  -22.7700    0.0000 C   0  0
    0.7730  -21.9450    0.0000 C   0  0
    1.4870  -23.1830    0.0000 C   0  0
    1.4870  -21.5330    0.0000 C   0  0
    1.4870  -20.7080    0.0000 C   0  0
    2.2020  -20.2950    0.0000 C   0  0
    2.2020  -19.4700    0.0000 C   0  0
    2.9160  -20.7080    0.0000 C   0  0
    2.9160  -19.0580    0.0000 C   0  0
    2.9160  -18.2330    0.0000 C   0  0
    3.6310  -17.8200    0.0000 C   0  0
    3.6310  -16.9950    0.0000 C   0  0
    4.3450  -18.2330    0.0000 C   0  0
    4.3450  -16.5830    0.0000 C   0  0
    4.3450  -15.7580    0.0000 C   0  0
    5.0600  -15.3450    0.0000 C   0  0
    5.0600  -14.5200    0.0000 C   0  0
    5.7740  -14.1080    0.0000 C   0  0
    4.3450  -14.1080    0.0000 C   0  0
    5.7740  -13.2830    0.0000 C   0  0
    6.4890  -12.8700    0.0000 C   0  0
    6.4890  -12.0450    0.0000 C   0  0
    7.2030  -11.6330    0.0000 C   0  0
    5.7740  -11.6330    0.0000 C   0  0
    7.9180  -12.0450    0.0000 C   0  0
    8.6320  -11.6330    0.0000 C   0  0
    9.3460  -12.0450    0.0000 C   0  0
   10.0610  -12.4580    0.0000 C   0  0
    8.9340  -12.7600    0.0000 C   0  0
   10.7760  -12.0450    0.0000 C   0  0
   11.4900  -12.4580    0.0000 C   0  0
   11.4900  -13.2830    0.0000 C   0  0
   10.7760  -13.6950    0.0000 C   0  0
   12.2040  -13.6950    0.0000 C   0  0
    8.6320  -10.8080    0.0000 O   0  0
    9.7590  -11.3310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 41  1  0
 33 34  1  0
 33 35  1  0
 33 42  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
5,6-dihydro-5,6-dihydroxy-y,y-Carotene

> <Source_Id>
HMDB03071

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-dihydro-5,6-dihydroxy-y,y-Carotene

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CCC(O)C(C)(O)CCC=C(C)C)\C)\C)\C)C

> <MMDid>
12856

> <Molecular_Formula>
C40H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.45933

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   14.4690    0.1000    0.0000 S   0  0
   13.0400   -0.7250    0.0000 O   0  0
   19.4700    0.5130    0.0000 O   0  0
   10.1820   -0.7250    0.0000 O   0  0
   18.7560   -0.7250    0.0000 O   0  0
    9.4680    0.5130    0.0000 O   0  0
   16.6120    1.3380    0.0000 O   0  0
   17.3270    0.1000    0.0000 N   0  0
   15.8980   -0.7250    0.0000 N   0  0
   13.0400    0.1000    0.0000 C   0  0  2  0  0  0
   15.8980    0.1000    0.0000 C   0  0
   13.7550    0.5130    0.0000 C   0  0  1  0  0  0
   15.1840    0.5130    0.0000 C   0  0
   12.3260    0.5130    0.0000 C   0  0
   10.1820    1.7500    0.0000 C   0  0
   11.6110    0.1000    0.0000 C   0  0
   10.1820    2.5750    0.0000 C   0  0
   10.8970    1.3380    0.0000 C   0  0
   18.0410    0.5130    0.0000 C   0  0
   10.8970    0.5130    0.0000 C   0  0
    9.4680    2.9880    0.0000 C   0  0
   10.8970    3.8130    0.0000 C   0  0
   11.6110    1.7500    0.0000 C   0  0
   18.7560    0.1000    0.0000 C   0  0
   10.1820    0.1000    0.0000 C   0  0
   16.6120    0.5130    0.0000 C   0  0
    9.4680    3.8130    0.0000 C   0  0
   10.1820    4.2250    0.0000 C   0  0
   13.7550    1.3380    0.0000 C   0  0
   11.6110    4.2250    0.0000 C   0  0
   13.0400    1.7500    0.0000 C   0  0
   12.3260    3.8130    0.0000 C   0  0
   13.0400    2.5750    0.0000 C   0  0
   12.3260    2.9880    0.0000 C   0  0
 12  1  1  1
  1 13  1  0
 10  2  1  1
  3 24  1  0
  4 25  1  0
  5 24  2  0
  6 25  2  0
  7 26  2  0
  8 19  1  0
  8 26  1  0
  9 11  1  0
 10 12  1  0
 10 14  1  0
 11 13  1  0
 11 26  1  0
 12 29  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 20  1  0
 17 21  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 27  1  0
 22 28  1  0
 22 30  1  0
 27 28  2  0
 29 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
 33 34  2  0
M  END
> <Synonyms>
Leukotriene D4

> <Source_Id>
HMDB03080

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Leukotriene D4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
12857

> <Molecular_Formula>
C25H40N2O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.260709

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   -8.0550  -17.5170    0.0000 C   0  0  2  0  0  0
   -8.7700  -17.9290    0.0000 C   0  0
   -9.4840  -17.5170    0.0000 C   0  0
   -9.4840  -16.6920    0.0000 C   0  0
   -8.7700  -16.2790    0.0000 C   0  0
   -8.0550  -16.6920    0.0000 C   0  0  1  0  0  0
   -7.3410  -17.1040    0.0000 O   0  0
  -10.1990  -17.9290    0.0000 O   0  0
   -9.1570  -15.5510    0.0000 C   0  0
   -8.3820  -15.5510    0.0000 C   0  0
   -7.6430  -18.2310    0.0000 C   0  0
   -7.6430  -15.9770    0.0000 C   0  0
   -8.0550  -15.2630    0.0000 C   0  0
   -7.6430  -14.5480    0.0000 C   0  0
   -8.0550  -13.8340    0.0000 C   0  0
   -7.6430  -13.1200    0.0000 C   0  0
   -8.0550  -12.4050    0.0000 C   0  0
   -7.6430  -11.6910    0.0000 C   0  0
   -8.0550  -10.9760    0.0000 C   0  0
   -7.6430  -10.2620    0.0000 C   0  0
   -8.0550   -9.5470    0.0000 C   0  0
   -7.6430   -8.8330    0.0000 C   0  0
   -6.8180   -8.8330    0.0000 C   0  0
   -6.4050   -8.1180    0.0000 C   0  0
   -6.8180   -7.4040    0.0000 C   0  0
   -6.4050   -6.6890    0.0000 C   0  0
   -6.8180   -5.9750    0.0000 C   0  0
   -6.4050   -5.2600    0.0000 C   0  0
   -6.8180   -4.5460    0.0000 C   0  0
   -7.6430   -5.9750    0.0000 C   0  0
   -6.8180  -11.6910    0.0000 C   0  0
   -6.8180  -14.5480    0.0000 C   0  0
   -6.4050   -3.0060    0.0000 C   0  0  2  0  0  0
   -5.6910   -2.5940    0.0000 C   0  0
   -4.9760   -3.0060    0.0000 C   0  0
   -4.9760   -3.8310    0.0000 C   0  0
   -5.6910   -4.2440    0.0000 C   0  0
   -6.4050   -3.8310    0.0000 C   0  0  1  0  0  0
   -7.1200   -3.4190    0.0000 O   0  0
   -5.3040   -4.9720    0.0000 C   0  0
   -6.0780   -4.9720    0.0000 C   0  0
   -6.4050   -9.5470    0.0000 C   0  0
   -6.8180   -2.2920    0.0000 C   0  0
   -4.2620   -2.5940    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  1 11  1  1
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  5 10  1  0
  6  7  1  1
  6 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 32  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 31  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 42  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 30  1  0
 28 29  2  0
 38 29  1  1
 33 34  1  0
 33 38  1  0
 33 39  1  6
 33 43  1  1
 34 35  1  0
 35 36  1  0
 35 44  1  0
 36 37  1  0
 37 38  1  0
 37 40  1  0
 37 41  1  0
 38 39  1  6
M  END
> <Synonyms>
Violaxanthin

> <Source_Id>
HMDB03101

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Violaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)CC(O)CC2(C)C)\C=C\C=C(/C)\C=C\[C@]34O[C@]3(C)CC(O)CC4(C)C

> <MMDid>
12858

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   11.7200  -14.0540    0.0000 C   0  0
   12.4340  -14.4660    0.0000 C   0  0
   12.4340  -15.2910    0.0000 C   0  0  1  0  0  0
   11.7200  -15.7040    0.0000 C   0  0
   11.0050  -15.2910    0.0000 C   0  0
   11.0050  -14.4660    0.0000 C   0  0
   12.1070  -13.3250    0.0000 C   0  0
   11.3320  -13.3250    0.0000 C   0  0
   10.2910  -15.7040    0.0000 C   0  0
   13.1490  -15.7040    0.0000 O   0  0
   10.2910  -14.0540    0.0000 C   0  0
   10.2910  -13.2290    0.0000 C   0  0
    9.5760  -12.8160    0.0000 C   0  0
    8.8620  -13.2290    0.0000 C   0  0
    9.5760  -11.9910    0.0000 C   0  0
    8.1480  -12.8160    0.0000 C   0  0
    8.1480  -11.9910    0.0000 C   0  0
    7.4330  -11.5790    0.0000 C   0  0
    6.7180  -11.9910    0.0000 C   0  0
    7.4330  -10.7540    0.0000 C   0  0
    6.7180  -12.8160    0.0000 C   0  0
    7.4330  -13.2290    0.0000 C   0  0
    7.4330  -14.0540    0.0000 C   0  0
    6.7180  -14.4660    0.0000 C   0  0
    6.0040  -14.0540    0.0000 C   0  0
    6.7180  -15.2910    0.0000 C   0  0
    5.2900  -14.4660    0.0000 C   0  0
    4.5750  -14.0540    0.0000 C   0  0
    3.8610  -14.4660    0.0000 C   0  0
    3.1460  -14.0540    0.0000 C   0  0
    2.4320  -14.4660    0.0000 C   0  0
    1.7170  -14.0540    0.0000 C   0  0
    3.8610  -15.2910    0.0000 C   0  0
    1.7170  -13.2290    0.0000 C   0  0
    1.0030  -14.4660    0.0000 C   0  0
    0.2880  -14.0540    0.0000 C   0  0
    2.5300  -13.3720    0.0000 C   0  0
    0.2880  -13.2290    0.0000 C   0  0  2  0  0  0
    1.0030  -12.8160    0.0000 C   0  0
    1.9990  -12.4530    0.0000 C   0  0
   -0.4260  -12.8160    0.0000 O   0  0
    1.0030  -15.2910    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  6
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'R,13-cis)-b,b-Carotene-3,3'-diol

> <Source_Id>
HMDB03112

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3R,3'R,13-cis)-b,b-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
12859

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   11.1260    3.4280    0.0000 O   0  0
   11.0970    1.2450    0.0000 O   0  0
    9.9740    3.3290    0.0000 O   0  0
    4.3360    1.6620    0.0000 O   0  0
    7.3340    3.6490    0.0000 O   0  0
   10.8460    2.6520    0.0000 C   0  0  1  0  0  0
   11.3780    2.0210    0.0000 C   0  0
    7.0530    2.8740    0.0000 C   0  0
    9.5690    3.2760    0.0000 C   0  0
   10.0340    2.5060    0.0000 C   0  0  1  0  0  0
    6.7730    2.0980    0.0000 C   0  0  2  0  0  0
    9.2090    2.5330    0.0000 C   0  0  1  0  0  0
    5.1490    1.8070    0.0000 C   0  0  1  0  0  0
    8.9290    1.7570    0.0000 C   0  0  2  0  0  0
    8.1170    1.6120    0.0000 C   0  0  1  0  0  0
    6.4930    1.3220    0.0000 C   0  0  1  0  0  0
    7.5850    2.2430    0.0000 C   0  0  2  0  0  0
    5.6800    1.1760    0.0000 C   0  0
   10.2630    1.7140    0.0000 C   0  0
    6.2410    2.7280    0.0000 C   0  0
    5.4290    2.5830    0.0000 C   0  0
    9.5800    1.2510    0.0000 C   0  0
    7.8360    0.8360    0.0000 C   0  0
    7.0240    0.6910    0.0000 C   0  0
    8.6770    3.1640    0.0000 C   0  0
    7.8650    3.0190    0.0000 C   0  0
  6  1  1  1
  2  7  1  0
 10  3  1  6
 13  4  1  6
  5 26  2  0
  6  7  1  0
  6 10  1  0
 11  8  1  1
 12  9  1  1
 10 12  1  0
 10 19  1  0
 11 16  1  0
 11 17  1  0
 11 20  1  6
 12 14  1  0
 12 25  1  6
 13 18  1  0
 13 21  1  0
 14 15  1  0
 14 22  1  1
 15 17  1  0
 15 23  1  6
 16 18  1  0
 16 24  1  6
 17 26  1  1
 19 22  1  0
 20 21  1  0
 23 24  1  0
 25 26  1  0
M  END
> <Synonyms>
Cortolone

> <Source_Id>
HMDB03128

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cortolone

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)([C@@H](O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
12860

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   12.5390   -5.6080    0.0000 S   0  0
    3.8790   -5.6130    0.0000 O   0  0
    3.1640   -4.3750    0.0000 O   0  0
    8.8800   -3.5500    0.0000 O   0  0
   15.0390   -3.3570    0.0000 O   0  0
    8.1660   -4.7880    0.0000 N   0  0
    4.5930   -3.5500    0.0000 N   0  0
   13.6190   -3.7380    0.0000 N   0  0
   14.5120   -4.7300    0.0000 N   0  0
    4.5930   -4.3750    0.0000 C   0  0  1  0  0  0
    7.4510   -4.3750    0.0000 C   0  0
    5.3080   -4.7880    0.0000 C   0  0
    6.7370   -4.7880    0.0000 C   0  0
    6.0220   -4.3750    0.0000 C   0  0
   11.0240   -4.7880    0.0000 C   0  0
   10.3090   -4.3750    0.0000 C   0  0
   11.7380   -4.3750    0.0000 C   0  0
    9.5950   -4.7880    0.0000 C   0  0
   12.4530   -4.7880    0.0000 C   0  0  1  0  0  0
   13.2060   -4.4520    0.0000 C   0  0  2  0  0  0
   13.7580   -5.0650    0.0000 C   0  0  2  0  0  0
   13.3460   -5.7800    0.0000 C   0  0
    3.8790   -4.7880    0.0000 C   0  0
    8.8800   -4.3750    0.0000 C   0  0
   14.4260   -3.9090    0.0000 C   0  0
  1 19  1  0
  1 22  1  0
  2 23  1  0
  3 23  2  0
  4 24  2  0
  5 25  2  0
  6 11  1  0
  6 24  1  0
 10  7  1  1
 20  8  1  1
  8 25  1  0
  9 21  1  0
  9 25  1  0
 10 12  1  0
 10 23  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 19 17  1  1
 18 24  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
M  END
> <Synonyms>
Biocytin

> <Source_Id>
HMDB03134

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Biocytin

> <Canonical_Smiles>
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O

> <MMDid>
12861

> <Molecular_Formula>
C16H28N4O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.183127

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   14.2760  -15.2600    0.0000 C   0  0
   13.5610  -15.6730    0.0000 C   0  0
   13.5610  -16.4980    0.0000 C   0  0  1  0  0  0
   14.2760  -16.9100    0.0000 C   0  0
   14.9900  -16.4980    0.0000 C   0  0
   14.9900  -15.6730    0.0000 C   0  0
   13.8880  -14.5320    0.0000 C   0  0
   14.6630  -14.5320    0.0000 C   0  0
   15.7050  -16.9100    0.0000 C   0  0
   12.8470  -16.9100    0.0000 O   0  0
   15.7050  -15.2600    0.0000 C   0  0
   15.7050  -14.4350    0.0000 C   0  0
   16.4190  -14.0230    0.0000 C   0  0
   17.1340  -14.4350    0.0000 C   0  0
   16.4190  -13.1980    0.0000 C   0  0
   17.1340  -15.2600    0.0000 C   0  0
   17.8480  -15.6730    0.0000 C   0  0
   17.8480  -16.4980    0.0000 C   0  0
   18.5620  -16.9100    0.0000 C   0  0
   17.1340  -16.9100    0.0000 C   0  0
   18.5620  -17.7350    0.0000 C   0  0
   19.2770  -18.1480    0.0000 C   0  0
   19.2770  -18.9730    0.0000 C   0  0
   19.9910  -19.3850    0.0000 C   0  0
   19.9910  -20.2100    0.0000 C   0  0
   20.7060  -18.9730    0.0000 C   0  0
   20.7060  -20.6230    0.0000 C   0  0
   20.7060  -21.4480    0.0000 C   0  0
   21.4200  -21.8600    0.0000 C   0  0
   21.4200  -22.6850    0.0000 C   0  0
   22.1350  -23.0980    0.0000 C   0  0
   22.1350  -23.9230    0.0000 C   0  0
   22.1350  -21.4480    0.0000 C   0  0
   21.4200  -24.3350    0.0000 C   0  0
   22.8490  -24.3350    0.0000 C   0  0
   22.8490  -25.1600    0.0000 C   0  0
   21.1380  -23.5600    0.0000 C   0  0
   22.1350  -25.5730    0.0000 C   0  0  2  0  0  0
   21.4200  -25.1600    0.0000 C   0  0
   20.6080  -24.4780    0.0000 C   0  0
   22.1350  -26.3980    0.0000 O   0  0
   23.5640  -23.9230    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  1
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'R,9-cis)-b,b-Carotene-3,3'-diol

> <Source_Id>
HMDB03146

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3R,3'R,9-cis)-b,b-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)\C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
12862

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   12.0580   -6.4800    0.0000 C   0  0
   16.3450   -6.4800    0.0000 C   0  0
   11.3440   -6.8930    0.0000 N   0  0
   16.3450   -5.6550    0.0000 O   0  0
   12.7730   -6.8930    0.0000 N   0  0
   15.6310   -6.8930    0.0000 C   0  0  1  0  0  0
   12.0580   -5.6550    0.0000 N   0  0
   15.6310   -7.7180    0.0000 O   0  0
   13.4870   -6.4800    0.0000 C   0  0
   14.9160   -6.4800    0.0000 C   0  0
   14.2020   -6.8930    0.0000 C   0  0
   17.0600   -6.8930    0.0000 O   0  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  2  4  2  0
  2  6  1  0
  2 12  1  0
  5  9  1  0
  6  8  1  1
  6 10  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Synonyms>
Argininic acid

> <Source_Id>
HMDB03148

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Argininic acid

> <Canonical_Smiles>
NC(=N)NCCC[C@H](O)C(=O)O

> <MMDid>
12863

> <Molecular_Formula>
C6H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.095692

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    2.9300   -2.4290    0.0000 O   0  0
    4.3590   -2.4290    0.0000 N   0  0
    4.3590    0.0460    0.0000 N   0  0
    4.3590   -3.2540    0.0000 C   0  0
    3.6440   -2.0170    0.0000 C   0  0
    3.6440   -1.1920    0.0000 C   0  0
    4.3590   -0.7790    0.0000 C   0  0
    3.6440    0.4580    0.0000 C   0  0
    2.9300   -0.7790    0.0000 C   0  0
    2.9300    0.0460    0.0000 C   0  0
  1  5  2  0
  2  4  1  0
  2  5  1  0
  3  7  2  0
  3  8  1  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
N-Methylnicotinamide

> <Source_Id>
HMDB03152

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methylnicotinamide

> <Canonical_Smiles>
CNC(=O)c1cccnc1

> <MMDid>
12864

> <Molecular_Formula>
C7H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.063663

$$$$

  SciTegic01210910592D

  6  5  0  0  1  0            999 V2000
    4.4010    1.0770    0.0000 O   0  0
    2.9720    0.2520    0.0000 O   0  0
    3.6860   -0.1600    0.0000 C   0  0
    4.4010    0.2520    0.0000 C   0  0
    5.1150   -0.1600    0.0000 C   0  0
    3.6860   -0.9850    0.0000 C   0  0
  1  4  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
M  END
> <Synonyms>
2,3-Butanediol
2,3-butanediol
(R,R)-2,3-Butanediol

> <Source_Id>
HMDB03156
BUTANEDIOL
DB02418

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,3-Butanediol

> <Canonical_Smiles>
CC(O)C(C)O

> <MMDid>
12865

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910592D

 44 45  0  0  1  0            999 V2000
   19.5850    0.3240    0.0000 O   0  0
   19.5850   -1.3260    0.0000 O   0  0
    1.7230    1.5610    0.0000 O   0  0
    3.1520    2.3860    0.0000 O   0  0
   18.1560    0.3240    0.0000 C   0  0
   18.8700   -0.0890    0.0000 C   0  0  2  0  0  0
   18.8700   -0.9140    0.0000 C   0  0  1  0  0  0
   17.4410   -0.0890    0.0000 C   0  0
   18.1560   -1.3260    0.0000 C   0  0
   17.4410   -0.9140    0.0000 C   0  0
   18.5430    1.0520    0.0000 C   0  0
   17.7680    1.0520    0.0000 C   0  0
    3.1520   -0.0890    0.0000 C   0  0
   16.7270    0.3240    0.0000 C   0  0
   16.7270   -1.3260    0.0000 C   0  0
    2.4370    0.3240    0.0000 C   0  0
    3.8660    0.3240    0.0000 C   0  0
    2.4370    1.1490    0.0000 C   0  0  1  0  0  0
    2.7640   -0.8170    0.0000 C   0  0
    3.5390   -0.8170    0.0000 C   0  0
    3.8660    1.1490    0.0000 C   0  0
    3.1520    1.5610    0.0000 C   0  0
   16.0120   -0.0890    0.0000 C   0  0
    4.5810   -0.0890    0.0000 C   0  0
    4.5810    1.5610    0.0000 C   0  0
   15.2980    0.3240    0.0000 C   0  0
    5.2950    0.3240    0.0000 C   0  0
   15.2980    1.1490    0.0000 C   0  0
   14.5830   -0.0890    0.0000 C   0  0
    6.0100   -0.0890    0.0000 C   0  0
    6.0100   -0.9140    0.0000 C   0  0
   13.8690    0.3240    0.0000 C   0  0
    6.7240    0.3240    0.0000 C   0  0
   13.1540   -0.0890    0.0000 C   0  0
    7.4390   -0.0890    0.0000 C   0  0
   12.4400    0.3240    0.0000 C   0  0
    8.1530    0.3240    0.0000 C   0  0
   12.4400    1.1490    0.0000 C   0  0
    8.8680   -0.0890    0.0000 C   0  0
   11.7250   -0.0890    0.0000 C   0  0
    9.5820    0.3240    0.0000 C   0  0
   11.0110    0.3240    0.0000 C   0  0
    8.8680   -0.9140    0.0000 C   0  0
   10.2960   -0.0890    0.0000 C   0  0
  6  1  1  1
  7  2  1  6
 18  3  1  6
  4 22  2  0
  5  6  1  0
  5  8  1  0
  5 11  1  0
  5 12  1  0
  6  7  1  0
  7  9  1  0
  8 10  2  0
  8 14  1  0
  9 10  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 13 19  1  0
 13 20  1  0
 14 23  2  0
 16 18  1  0
 17 21  2  0
 17 24  1  0
 18 22  1  0
 21 22  1  0
 21 25  1  0
 23 26  1  0
 24 27  2  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 29 32  1  0
 30 31  1  0
 30 33  2  0
 32 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  1  0
 36 40  2  0
 37 39  1  0
 39 41  2  0
 39 43  1  0
 40 42  1  0
 41 44  1  0
 42 44  2  0
M  END
> <Synonyms>
7-Methylhypoxanthine
LMPR01070146

> <Source_Id>
HMDB03162
LMPR01070146

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
7-Methylhypoxanthine

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
12866

> <Molecular_Formula>
C40H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.40221

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
    9.3170   -4.8420    0.0000 C   0  0
    9.5270   -5.6400    0.0000 C   0  0
    9.9030   -4.2620    0.0000 C   0  0
   10.3230   -5.8580    0.0000 C   0  0
   10.6990   -4.4790    0.0000 C   0  0
   10.9090   -5.2770    0.0000 C   0  0
    7.9350   -5.2060    0.0000 C   0  0
    8.1450   -6.0040    0.0000 C   0  0
    8.5210   -4.6250    0.0000 C   0  0
    8.9410   -6.2210    0.0000 C   0  0
    6.9290   -4.1900    0.0000 C   0  0
    7.1390   -4.9880    0.0000 C   0  0
    7.5160   -3.6100    0.0000 C   0  0
    8.3110   -3.8270    0.0000 C   0  0
    6.1060   -4.1430    0.0000 C   0  0  1  0  0  0
    5.8060   -4.9120    0.0000 C   0  0
    6.4450   -5.4340    0.0000 C   0  0
   11.3930   -4.0330    0.0000 C   0  0
   12.0320   -4.5550    0.0000 N   0  0
   11.7320   -5.3240    0.0000 N   0  0
    9.6930   -3.4640    0.0000 C   0  0
    6.6380   -3.4190    0.0000 C   0  0
    6.0580   -3.3200    0.0000 C   0  0
    5.3760   -3.7580    0.0000 O   0  0
    5.0090   -5.1220    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  9  1  0
  2  4  1  0
  2 10  1  0
  3  5  1  0
  3 21  1  0
  4  6  1  0
  5  6  2  0
  5 18  1  0
  6 20  1  0
  7  8  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 14  1  0
 11 12  1  0
 11 13  1  0
 11 15  1  0
 11 22  1  0
 12 17  1  0
 13 14  1  0
 15 16  1  0
 15 23  1  1
 15 24  1  6
 16 17  1  0
 16 25  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Synonyms>
16b-Hydroxystanozolol

> <Source_Id>
HMDB03166

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
16b-Hydroxystanozolol

> <Canonical_Smiles>
CC1C2C(CCC3C2CCC4(C)C3CC(O)[C@]4(C)O)Cc5[nH]ncc15

> <MMDid>
12867

> <Molecular_Formula>
C21H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.246378

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2
    3.7780    3.8460    0.0000 O   0  0
    7.5180    3.9110    0.0000 O   0  0
    5.1840    4.0980    0.0000 O   0  0
    8.9300    3.6940    0.0000 O   0  0
    4.8260   -1.4840    0.0000 N   0  0
    6.5240   -1.4690    0.0000 N   0  0
    4.7810    0.2720    0.0000 N   0  5
    6.5380    0.2590    0.0000 N   0  5
    4.7000    2.7540    0.0000 C   0  0
    8.0360    2.5790    0.0000 C   0  0
    4.0690    2.2220    0.0000 C   0  0
    7.2680    2.2800    0.0000 C   0  0
    7.3240   -3.4470    0.0000 C   0  0
    2.8180   -2.2480    0.0000 C   0  0
    2.8190    0.9440    0.0000 C   0  0
    8.5190    1.0400    0.0000 C   0  0
    4.5540    3.5660    0.0000 C   0  0
    8.1610    3.3950    0.0000 C   0  0
    4.0790   -3.4780    0.0000 C   0  0
    8.5440   -2.2040    0.0000 C   0  0
    4.7310   -3.9840    0.0000 C   0  0
    9.0650   -1.5640    0.0000 C   0  0
    7.1780   -2.6340    0.0000 C   0  0
    3.6310   -2.1090    0.0000 C   0  0
    4.1920   -2.6600    0.0000 C   0  0
    7.7300   -2.0730    0.0000 C   0  0
    6.3840   -2.2610    0.0000 C   0  0
    4.9500   -2.2440    0.0000 C   0  0
    4.0050   -1.3450    0.0000 C   0  0
    7.3420   -1.2860    0.0000 C   0  0
    3.9920    0.1190    0.0000 C   0  0
    7.3000    0.1480    0.0000 C   0  0
    4.9500    1.0650    0.0000 C   0  0
    6.3840    1.0770    0.0000 C   0  0
    4.2150    1.4100    0.0000 C   0  0
    7.1420    1.4640    0.0000 C   0  0
    3.6340    0.8190    0.0000 C   0  0
    7.7040    0.9130    0.0000 C   0  0
    5.6850   -2.6480    0.0000 C   0  0
    3.6180   -0.6450    0.0000 C   0  0
    7.7160   -0.5800    0.0000 C   0  0
    5.6780    1.4520    0.0000 C   0  0
  2 18  1  0
  3 19  1  0
  4 18  2  0
  5 19  2  0
  6 29  1  0
  6 30  2  0
  7 28  2  0
  7 31  1  0
  8 32  1  0
  8 34  1  0
  9 33  1  0
  9 35  1  0
 10 12  1  0
 10 18  1  0
 11 13  1  0
 11 19  1  0
 12 36  1  0
 13 37  1  0
 14 24  1  0
 15 25  1  0
 16 38  1  0
 17 39  1  0
 20 22  2  0
 20 26  1  0
 21 23  2  0
 21 27  1  0
 24 27  2  0
 24 28  1  0
 25 26  2  0
 25 30  1  0
 26 29  1  0
 27 31  1  0
 28 40  1  0
 29 40  2  0
 30 41  1  0
 31 42  2  0
 32 38  1  0
 32 41  2  0
 33 39  2  0
 33 42  1  0
 34 36  1  0
 34 43  2  0
 35 37  2  0
 35 43  1  0
 36 38  2  0
 37 39  1  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <Synonyms>
Heme

> <Source_Id>
HMDB03178

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heme

> <Canonical_Smiles>
[Fe+2].CC1=C(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
12868

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.1819708

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   11.0480    3.4520    0.0000 O   0  0
   11.0190    1.2690    0.0000 O   0  0
    9.8960    3.3530    0.0000 O   0  0
    7.2550    3.6740    0.0000 O   0  0
    4.2580    1.6860    0.0000 O   0  0
   10.7670    2.6760    0.0000 C   0  0  1  0  0  0
   11.2990    2.0450    0.0000 C   0  0
    9.4910    3.3000    0.0000 C   0  0
    6.9750    2.8980    0.0000 C   0  0
    9.9550    2.5310    0.0000 C   0  0  1  0  0  0
    9.1310    2.5570    0.0000 C   0  0  1  0  0  0
    6.6940    2.1220    0.0000 C   0  0  1  0  0  0
    7.7870    3.0430    0.0000 C   0  0  2  0  0  0
    5.0700    1.8310    0.0000 C   0  0  1  0  0  0
    7.5060    2.2670    0.0000 C   0  0  1  0  0  0
    8.8500    1.7820    0.0000 C   0  0  2  0  0  0
    8.0380    1.6360    0.0000 C   0  0  2  0  0  0
    6.4140    1.3460    0.0000 C   0  0  1  0  0  0
    8.5990    3.1880    0.0000 C   0  0
    5.6020    1.2010    0.0000 C   0  0
   10.1850    1.7380    0.0000 C   0  0
    6.1620    2.7520    0.0000 C   0  0
    5.3500    2.6070    0.0000 C   0  0
    9.5020    1.2750    0.0000 C   0  0
    7.7580    0.8600    0.0000 C   0  0
    6.9460    0.7150    0.0000 C   0  0
  6  1  1  1
  2  7  1  0
 10  3  1  6
 13  4  1  1
 14  5  1  6
  6  7  1  0
  6 10  1  0
 11  8  1  1
 12  9  1  1
 10 11  1  0
 10 21  1  0
 11 16  1  0
 11 19  1  6
 15 12  1  1
 12 18  1  0
 12 22  1  6
 13 15  1  0
 13 19  1  0
 14 20  1  0
 14 23  1  0
 15 17  1  0
 16 17  1  0
 16 24  1  1
 17 25  1  6
 18 20  1  0
 18 26  1  6
 21 24  1  0
 22 23  1  0
 25 26  1  0
M  END
> <Synonyms>
Cortol

> <Source_Id>
HMDB03180

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cortol

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)([C@@H](O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
12869

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    5.6690    0.1130    0.0000 O   0  0
    5.2270    1.4720    0.0000 N   0  0
    4.5010   -1.0420    0.0000 N   0  0
    3.6040    0.8950    0.0000 N   0  0
    3.1910   -0.3740    0.0000 N   0  0
    5.0560    0.6650    0.0000 C   0  0
    4.0160   -0.3740    0.0000 C   0  0
    4.2710    0.4100    0.0000 C   0  0
    2.9360    0.4100    0.0000 C   0  0
  1  6  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  7  8  2  0
M  END
> <Synonyms>
5-Aminoimidazole-4-carboxamide

> <Source_Id>
HMDB03192

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Aminoimidazole-4-carboxamide

> <Canonical_Smiles>
NC(=O)c1[nH]cnc1N

> <MMDid>
12870

> <Molecular_Formula>
C4H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.054161

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    7.1150   -4.5650    0.0000 O   0  0
    4.2570   -3.7400    0.0000 C   0  0
    3.5420   -3.3270    0.0000 C   0  0
    6.4000   -0.8520    0.0000 C   0  0
    4.9710   -3.3270    0.0000 C   0  0
    7.1150   -1.2650    0.0000 C   0  0
    2.8280   -3.7400    0.0000 C   0  0
    6.4000   -0.0270    0.0000 C   0  0
    5.6860   -3.7400    0.0000 C   0  0
    7.1150   -2.0900    0.0000 C   0  0
    2.1130   -3.3270    0.0000 C   0  0
    5.6860    0.3850    0.0000 C   0  0
    6.4000   -3.3270    0.0000 C   0  0
    7.8290   -2.5020    0.0000 C   0  0
    1.3990   -3.7400    0.0000 C   0  0
    5.6860    1.2100    0.0000 C   0  0
    7.1150   -3.7400    0.0000 C   0  0  2  0  0  0
    7.8290   -3.3270    0.0000 C   0  0  2  0  0  0
    7.8290   -4.9770    0.0000 C   0  0
    8.5440   -3.7400    0.0000 C   0  0
    8.5440   -4.5650    0.0000 C   0  0
  1 17  1  0
  1 19  1  0
  2  3  1  0
  2  5  1  0
  3  7  1  0
  4  6  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 17 13  1  6
 18 14  1  1
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Synonyms>
Thromboxane

> <Source_Id>
HMDB03208

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thromboxane

> <Canonical_Smiles>
CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC

> <MMDid>
12871

> <Molecular_Formula>
C20H40O

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.307915

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -0.3920   -2.8800    0.0000 O   0  0
    3.1170   -2.0960    0.0000 O   0  0
    1.6720   -0.8340    0.0000 O   0  0
    4.1580    1.2310    0.0000 O   0  0
   -2.8260   -0.2330    0.0000 O   0  0
    4.3410   -1.9440    0.0000 O   0  0
   -1.7270   -3.8500    0.0000 O   0  0
    3.2900   -3.7380    0.0000 O   0  0
    4.8960   -0.2360    0.0000 O   0  0
   -3.4070   -1.5380    0.0000 O   0  0
    0.4480   -4.0360    0.0000 O   0  0
   -3.2350   -3.1790    0.0000 O   0  0
    1.9550   -4.7070    0.0000 O   0  0
    2.7760   -0.4910    0.0000 O   0  0
   -1.2320   -1.7240    0.0000 O   0  0
    1.6960   -2.2460    0.0000 O   0  0
    2.2240   -1.4480    0.0000 C   0  0
    3.4440    0.8180    0.0000 C   0  0
    0.2750   -2.3950    0.0000 C   0  0
   -2.0720   -0.5680    0.0000 C   0  0
    3.0310   -1.2760    0.0000 C   0  0  1  0  0  0
   -1.1460   -2.5450    0.0000 C   0  0
    2.4500   -2.5820    0.0000 C   0  0
    3.4440   -0.0060    0.0000 C   0  0  2  0  0  0
    1.0290   -2.7310    0.0000 C   0  0  2  0  0  0
   -1.9860   -1.3890    0.0000 C   0  0  2  0  0  0
    3.8560   -1.2760    0.0000 C   0  0  2  0  0  0
   -1.8140   -3.0300    0.0000 C   0  0  1  0  0  0
    2.5360   -3.4020    0.0000 C   0  0  1  0  0  0
    4.1110   -0.4910    0.0000 C   0  0  2  0  0  0
   -2.6540   -1.8740    0.0000 C   0  0  1  0  0  0
    1.1150   -3.5510    0.0000 C   0  0  2  0  0  0
   -2.5670   -2.6940    0.0000 C   0  0  2  0  0  0
    1.8690   -3.8870    0.0000 C   0  0  2  0  0  0
  1 19  1  0
  1 22  1  0
 21  2  1  6
  2 23  1  0
  3 17  1  0
  4 18  1  0
  5 20  1  0
 27  6  1  6
 28  7  1  6
 29  8  1  6
 30  9  1  1
 31 10  1  1
 32 11  1  6
 33 12  1  1
 34 13  1  1
 14 21  1  0
 14 24  1  0
 15 22  1  0
 15 26  1  0
 16 23  1  0
 16 25  1  0
 21 17  1  1
 24 18  1  6
 25 19  1  1
 26 20  1  1
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 32  1  0
 26 31  1  0
 27 30  1  0
 28 33  1  0
 29 34  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Synonyms>
Raffinose

> <Source_Id>
HMDB03213

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Raffinose

> <Canonical_Smiles>
OC[C@H]1OC(OC[C@H]2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
12872

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    0.5860   -1.5630    0.0000 O   0  0
    1.3010   -1.1500    0.0000 C   0  0
    2.0150   -1.5630    0.0000 C   0  0
    2.7300   -1.1500    0.0000 C   0  0
    3.4440   -1.5630    0.0000 C   0  0
    4.1580   -1.1500    0.0000 C   0  0
    4.8730   -1.5630    0.0000 C   0  0
    5.5880   -1.1500    0.0000 C   0  0
    6.3020   -1.5630    0.0000 O   0  0
    4.8730   -2.3880    0.0000 O   0  0
    2.0150   -2.3880    0.0000 O   0  0
    2.7300   -0.3250    0.0000 O   0  0
    4.1580   -0.3250    0.0000 O   0  0
    3.4440   -2.3880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  7 10  2  0
  8  9  1  0
M  END
> <Synonyms>
Sedoheptulose

> <Source_Id>
HMDB03219

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sedoheptulose

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)C(=O)CO

> <MMDid>
12873

> <Molecular_Formula>
C7H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.073955

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   -0.4880    0.7630    0.0000 C   0  0  1  0  0  0
    0.1790    0.2780    0.0000 C   0  0  1  0  0  0
   -0.0760   -0.5070    0.0000 C   0  0
   -0.9000   -0.5070    0.0000 C   0  0  2  0  0  0
   -1.1550    0.2780    0.0000 O   0  0
    0.9640    0.5330    0.0000 O   0  0
   -0.4880    1.5880    0.0000 C   0  0
   -1.3850   -1.1740    0.0000 O   0  0
   -1.2020    2.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  7  1  1
  2  3  1  0
  2  6  1  6
  3  4  1  0
  4  5  1  0
  4  8  1  1
  7  9  1  0
M  END
> <Synonyms>
Deoxyribose

> <Source_Id>
HMDB03224

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxyribose

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O)C[C@H]1O

> <MMDid>
12874

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    3.5250    1.4200    0.0000 O   0  0
    2.8100    2.6570    0.0000 O   0  0
    6.3830    2.2450    0.0000 C   0  0
    5.6680    2.6570    0.0000 C   0  0
    7.0970    2.6570    0.0000 C   0  0
   12.0990    2.2450    0.0000 C   0  0
   12.8130    2.6570    0.0000 C   0  0
    4.9540    2.2450    0.0000 C   0  0
    7.8120    2.2450    0.0000 C   0  0
   11.3840    2.6570    0.0000 C   0  0
   13.5280    2.2450    0.0000 C   0  0
    4.2390    2.6570    0.0000 C   0  0
    8.5260    2.6570    0.0000 C   0  0
   10.6700    2.2450    0.0000 C   0  0
   14.2420    2.6570    0.0000 C   0  0
    3.5250    2.2450    0.0000 C   0  0
    9.2410    2.2450    0.0000 C   0  0
    9.9550    2.6570    0.0000 C   0  0
  1 16  1  0
  2 16  2  0
  3  4  1  0
  3  5  1  0
  4  8  1  0
  5  9  1  0
  6  7  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 17 18  2  0
M  END
> <Synonyms>
Palmitoleic acid
LMFA01030057
Palmitoleic Acid

> <Source_Id>
HMDB03229
LMFA01030057
DB04257

> <Source>
HMDB
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Palmitoleic acid

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
12875

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   14.1770   -0.9990    0.0000 O   0  0
   14.8910   -2.2360    0.0000 O   0  0
   11.3190   -1.8240    0.0000 C   0  0
   10.6040   -2.2360    0.0000 C   0  0
    6.3180   -5.5360    0.0000 C   0  0
   12.0330   -2.2360    0.0000 C   0  0
    9.8900   -1.8240    0.0000 C   0  0
    6.3180   -4.7110    0.0000 C   0  0
    5.6030   -5.9490    0.0000 C   0  0
   12.7480   -1.8240    0.0000 C   0  0
    9.1760   -2.2360    0.0000 C   0  0
    7.0320   -4.2990    0.0000 C   0  0
    5.6030   -6.7740    0.0000 C   0  0
   13.4620   -2.2360    0.0000 C   0  0
    8.4610   -1.8240    0.0000 C   0  0
    7.0320   -3.4740    0.0000 C   0  0
    4.8890   -7.1860    0.0000 C   0  0
   14.1770   -1.8240    0.0000 C   0  0
    7.7470   -2.2360    0.0000 C   0  0
    7.7470   -3.0610    0.0000 C   0  0
  1 18  1  0
  2 18  2  0
  3  4  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 19 20  2  0
M  END
> <Synonyms>
Vaccenic acid
LMFA01030075

> <Source_Id>
HMDB03231
LMFA01030075

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Vaccenic acid

> <Canonical_Smiles>
CCCCCCC\C=C\CCCCCCCCC(=O)O

> <MMDid>
12876

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   23.9990   12.7080    0.0000 O   0  0
   12.5670   -1.3170    0.0000 O   0  0
   14.5270    0.9650    0.0000 C   0  0
   13.4660    0.9650    0.0000 C   0  0
   21.5730   13.0700    0.0000 C   0  0
   21.0430   12.1520    0.0000 C   0  0
   16.8540    1.1580    0.0000 C   0  0
   18.2830    3.6330    0.0000 C   0  0
   18.2830    7.7580    0.0000 C   0  0
   19.7120   10.2330    0.0000 C   0  0
   22.5700   10.2330    0.0000 C   0  0
   15.4250   -1.3170    0.0000 C   0  0
   13.9960    0.3330    0.0000 C   0  0
   21.8560   12.2950    0.0000 C   0  0
   23.2840   12.2950    0.0000 C   0  0  1  0  0  0
   14.7110   -0.0800    0.0000 C   0  0  1  0  0  0
   13.2820   -0.9050    0.0000 C   0  0
   22.5700   12.7080    0.0000 C   0  0
   13.2820   -0.0800    0.0000 C   0  0
   23.2840   11.4700    0.0000 C   0  0
   16.1400    1.5700    0.0000 C   0  0
   17.5690    4.0450    0.0000 C   0  0
   18.9980    7.3450    0.0000 C   0  0
   20.4270    9.8200    0.0000 C   0  0
   15.4250    0.3330    0.0000 C   0  0
   15.4250    1.1580    0.0000 C   0  0
   16.1400    2.3950    0.0000 C   0  0
   20.4270    8.9950    0.0000 C   0  0
   17.5690    4.8700    0.0000 C   0  0
   18.9980    6.5200    0.0000 C   0  0
   16.8540    3.6330    0.0000 C   0  0
   19.7120    7.7580    0.0000 C   0  0
   16.8540    2.8080    0.0000 C   0  0
   19.7120    8.5830    0.0000 C   0  0
   18.2830    5.2830    0.0000 C   0  0
   18.2830    6.1080    0.0000 C   0  0
   21.1410   10.2330    0.0000 C   0  0
   21.1410   11.0580    0.0000 C   0  0
   22.5700   11.0580    0.0000 C   0  0
   14.7110   -0.9050    0.0000 C   0  0
   21.8560   11.4700    0.0000 C   0  0
   13.9960   -1.3170    0.0000 C   0  0
 15  1  1  6
  2 17  1  0
  3 13  1  0
  4 13  1  0
  5 14  1  0
  6 14  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 39  1  0
 12 40  1  0
 13 16  1  0
 13 19  1  0
 14 18  1  0
 14 41  1  0
 15 18  1  0
 15 20  1  0
 16 25  1  1
 16 40  1  0
 17 19  1  0
 17 42  1  0
 20 39  1  0
 21 26  1  0
 21 27  2  0
 22 29  2  0
 22 31  1  0
 23 30  2  0
 23 32  1  0
 24 28  2  0
 24 37  1  0
 25 26  2  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 31 33  2  0
 32 34  2  0
 35 36  2  0
 37 38  2  0
 38 41  1  0
 39 41  2  0
 40 42  2  0
M  END
> <Synonyms>
Lutein

> <Source_Id>
HMDB03233

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lutein

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CC(O)CC2(C)C)C

> <MMDid>
12877

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
    6.0960   -9.7000    0.0000 C   0  0
    5.3810  -10.1120    0.0000 C   0  0
    5.3810  -10.9370    0.0000 C   0  0  1  0  0  0
    6.0960  -11.3500    0.0000 C   0  0
    6.8100  -10.9370    0.0000 C   0  0
    6.8100  -10.1120    0.0000 C   0  0
    5.7080   -8.9710    0.0000 C   0  0
    6.4830   -8.9710    0.0000 C   0  0
    7.5240  -11.3500    0.0000 C   0  0
    4.6670  -11.3500    0.0000 O   0  0
    7.5240   -9.7000    0.0000 C   0  0
    7.5240   -8.8750    0.0000 C   0  0
    8.2390   -8.4620    0.0000 C   0  0
    8.9540   -8.8750    0.0000 C   0  0
    8.2390   -7.6370    0.0000 C   0  0
    9.6680   -8.4620    0.0000 C   0  0
   10.3820   -8.8750    0.0000 C   0  0
   11.0970   -8.4620    0.0000 C   0  0
   11.8110   -8.8750    0.0000 C   0  0
   11.0970   -7.6370    0.0000 C   0  0
   12.5260   -8.4620    0.0000 C   0  0
   12.5260   -7.6370    0.0000 C   0  0
   11.8110   -7.2250    0.0000 C   0  0
   11.8110   -6.4000    0.0000 C   0  0
   12.5260   -5.9870    0.0000 C   0  0
   11.0970   -5.9870    0.0000 C   0  0
   12.5260   -5.1620    0.0000 C   0  0
   13.2400   -4.7500    0.0000 C   0  0
   13.2400   -3.9250    0.0000 C   0  0
   13.9550   -3.5120    0.0000 C   0  0
   13.9550   -2.6870    0.0000 C   0  0
   14.6690   -2.2750    0.0000 C   0  0
   12.5260   -3.5120    0.0000 C   0  0
   15.3840   -2.6870    0.0000 C   0  0
   14.6690   -1.4500    0.0000 C   0  0
   15.3840   -1.0370    0.0000 C   0  0
   14.8530   -3.3190    0.0000 C   0  0
   16.0980   -1.4500    0.0000 C   0  0  2  0  0  0
   16.0980   -2.2750    0.0000 C   0  0
   15.9140   -3.3190    0.0000 C   0  0
   16.8130   -1.0370    0.0000 O   0  0
   13.9550   -1.0370    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  1
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'R,15-cis)-b,b-Carotene-3,3'-diol

> <Source_Id>
HMDB03240

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3R,3'R,15-cis)-b,b-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
12878

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
    6.0500   -3.6090    0.0000 O   0  0
   10.3370   -2.7840    0.0000 O   0  0
    4.4340   -0.9990    0.0000 O   0  0
    4.9920   -4.3630    0.0000 O   0  0
    5.4340   -5.7220    0.0000 O   0  0
    1.7800   -2.1800    0.0000 O   0  0
    6.0500   -2.7840    0.0000 C   0  0  1  0  0  0
    9.6220   -2.3710    0.0000 C   0  0
    6.7640   -2.3710    0.0000 C   0  0
    8.9080   -2.7840    0.0000 C   0  0
    7.4790   -2.7840    0.0000 C   0  0
    8.1940   -2.3710    0.0000 C   0  0
    3.4230   -4.8730    0.0000 C   0  0
    4.0360   -5.4250    0.0000 C   0  0
    2.6380   -5.1280    0.0000 C   0  0
    2.9810   -3.5140    0.0000 C   0  0
    3.8200   -1.5510    0.0000 C   0  0  1  0  0  0
    3.9070   -2.3710    0.0000 C   0  0  1  0  0  0
    3.1530   -2.7070    0.0000 C   0  0  2  0  0  0
    3.0130   -1.3790    0.0000 C   0  0
    4.8210   -5.1700    0.0000 C   0  0
    2.0250   -4.5760    0.0000 C   0  0
    2.1970   -3.7690    0.0000 C   0  0
    5.3360   -2.3710    0.0000 C   0  0
    4.6210   -2.7840    0.0000 C   0  0
    2.6010   -2.0940    0.0000 C   0  0
  7  1  1  6
  2  8  1  0
 17  3  1  1
  4 21  1  0
  5 21  2  0
  6 26  2  0
  7  9  1  0
  7 24  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 14 21  1  0
 15 22  1  0
 19 16  1  1
 16 23  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 18 25  1  6
 19 26  1  0
 20 26  1  0
 22 23  2  0
 24 25  2  0
M  END
> <Synonyms>
20-hydroxy-PGE2
LMFA03010014

> <Source_Id>
HMDB03247
LMFA03010014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
20-hydroxy-PGE2

> <Canonical_Smiles>
OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
12879

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
    7.0910    0.1100    0.0000 O   0  0
    4.9480   -4.4280    0.0000 O   0  0
    3.5190   -1.9520    0.0000 O   0  0
    2.8040   -0.7150    0.0000 O   0  0
    5.6620   -3.1900    0.0000 O   0  0
    2.0900    0.5220    0.0000 O   0  0
    7.0910   -0.7150    0.0000 C   0  0  1  0  0  0
    7.8060   -1.1280    0.0000 C   0  0
    8.5200   -0.7150    0.0000 C   0  0
    9.2340   -1.1280    0.0000 C   0  0
    4.2330    0.1100    0.0000 C   0  0
    9.9490   -0.7150    0.0000 C   0  0
    3.5190    0.5220    0.0000 C   0  0
    4.9480    0.5220    0.0000 C   0  0
    4.9480   -1.1280    0.0000 C   0  0
   10.6630   -1.1280    0.0000 C   0  0
    4.9480   -3.6020    0.0000 C   0  0
    4.2330   -2.3650    0.0000 C   0  0  2  0  0  0
    4.9480   -1.9520    0.0000 C   0  0  1  0  0  0
    5.6620   -2.3650    0.0000 C   0  0  1  0  0  0
    4.2330   -3.1900    0.0000 C   0  0
    2.8040    0.1100    0.0000 C   0  0
    5.6620    0.1100    0.0000 C   0  0
    5.6620   -0.7150    0.0000 C   0  0
    6.3760   -1.1280    0.0000 C   0  0
    6.3760   -1.9520    0.0000 C   0  0
  7  1  1  1
  2 17  1  0
 18  3  1  6
  4 22  1  0
  5 17  1  0
  5 20  1  0
  6 22  2  0
  7  8  1  0
  7 25  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 12 16  1  0
 13 22  1  0
 14 23  1  0
 19 15  1  6
 15 24  1  0
 17 21  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 20 26  1  1
 23 24  2  0
 25 26  2  0
M  END
> <Synonyms>
Thromboxane B2
LMFA03030002

> <Source_Id>
HMDB03252
LMFA03030002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thromboxane B2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
12880

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    0.7560    0.3400    0.0000 C   0  0  2  0  0  0
    1.4710   -0.0730    0.0000 C   0  0  2  0  0  0
    1.4710   -0.8980    0.0000 C   0  0  2  0  0  0
    0.7560   -1.3100    0.0000 C   0  0  2  0  0  0
    0.0420   -0.8980    0.0000 C   0  0  1  0  0  0
    0.0420   -0.0730    0.0000 O   0  0
    2.1850    0.3400    0.0000 O   0  0
    2.1850   -1.3100    0.0000 O   0  0
    0.7560   -2.1350    0.0000 N   0  0
    0.7560    1.1650    0.0000 C   0  0
   -0.6720   -1.3100    0.0000 O   0  0
    2.1850   -2.1350    0.0000 C   0  0  1  0  0  0
    2.9000   -2.5480    0.0000 C   0  0
    3.6140   -2.1350    0.0000 O   0  0
    2.9000   -3.3730    0.0000 O   0  0
    1.4710   -2.5480    0.0000 C   0  0
    0.0420    1.5770    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 10  1  6
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3  8  1  1
  4  5  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  6
  8 12  1  0
 10 17  1  0
 12 13  1  0
 12 16  1  1
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
Muramic acid

> <Source_Id>
HMDB03254

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Muramic acid

> <Canonical_Smiles>
C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(=O)O

> <MMDid>
12881

> <Molecular_Formula>
C9H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.100504

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   -0.0580   -3.2090    0.0000 C   0  0  2  0  0  0
   -0.0580   -2.3840    0.0000 C   0  0
    0.6560   -1.9710    0.0000 C   0  0
    1.3710   -2.3840    0.0000 C   0  0
    2.0850   -1.9710    0.0000 C   0  0
    2.8000   -2.3840    0.0000 C   0  0
    2.8000   -3.2090    0.0000 C   0  0
    2.0850   -3.6210    0.0000 C   0  0
    1.3710   -3.2090    0.0000 C   0  0
    0.6560   -3.6210    0.0000 O   0  0
    0.6560   -1.1460    0.0000 O   0  0
    3.5140   -3.6210    0.0000 O   0  0
    4.9430   -3.6210    0.0000 O   0  0
    4.2290   -3.2090    0.0000 C   0  0
    4.2290   -2.3840    0.0000 C   0  0  1  0  0  0
    4.9430   -1.9710    0.0000 C   0  0  2  0  0  0
    5.6580   -2.3840    0.0000 C   0  0  2  0  0  0
    5.6580   -3.2090    0.0000 C   0  0  1  0  0  0
    6.3720   -3.6210    0.0000 C   0  0
    7.0870   -3.2090    0.0000 O   0  0
    7.8010   -4.4460    0.0000 O   0  0
    7.8010   -3.6210    0.0000 C   0  0  1  0  0  0
    8.5160   -3.2090    0.0000 C   0  0  1  0  0  0
    9.2300   -3.6210    0.0000 C   0  0  1  0  0  0
    9.2300   -4.4460    0.0000 C   0  0  1  0  0  0
    8.5160   -4.8590    0.0000 C   0  0  2  0  0  0
    8.5160   -5.6840    0.0000 C   0  0
    9.9440   -4.8590    0.0000 O   0  0
    9.9440   -3.2090    0.0000 O   0  0
    8.5160   -2.3840    0.0000 O   0  0
    6.3720   -1.9710    0.0000 O   0  0
    4.9430   -1.1460    0.0000 O   0  0
    3.5140   -1.9710    0.0000 O   0  0
   -0.7730   -3.6210    0.0000 C   0  0
   -0.7730   -4.4460    0.0000 C   0  0
   -1.4870   -4.8590    0.0000 C   0  0
   -2.2020   -4.4460    0.0000 C   0  0
   -2.2020   -3.6210    0.0000 C   0  0
   -1.4870   -3.2090    0.0000 C   0  0
   -2.9160   -4.8590    0.0000 O   0  0
   -3.6300   -4.4460    0.0000 C   0  0
   -1.4870   -5.6840    0.0000 O   0  0
    2.0850   -1.1460    0.0000 O   0  0
  1  2  1  0
  1 10  1  6
  1 34  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  5 43  1  0
  6  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 12 14  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 33  1  6
 16 17  1  0
 16 32  1  1
 17 18  1  0
 17 31  1  1
 18 19  1  1
 19 20  1  0
 22 20  1  6
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 23 30  1  6
 24 25  1  0
 24 29  1  6
 25 26  1  0
 25 28  1  6
 26 27  1  6
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 36 42  1  0
 37 38  2  0
 37 40  1  0
 38 39  1  0
 40 41  1  0
M  END
> <Synonyms>
Hesperidin

> <Source_Id>
HMDB03265

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hesperidin

> <Canonical_Smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(OC4O[C@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)cc3O2

> <MMDid>
12882

> <Molecular_Formula>
C28H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.189775

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    5.2220    2.9840    0.0000 O   0  0
    6.6510    0.5090    0.0000 N   0  0
    5.9370    1.7460    0.0000 N   0  0
    3.7230    2.0010    0.0000 N   0  0
    5.2220    0.5090    0.0000 N   0  0
    3.7230    0.6660    0.0000 N   0  0
    6.6510    2.1590    0.0000 C   0  0
    5.9370    0.9210    0.0000 C   0  0
    5.2220    2.1590    0.0000 C   0  0
    4.5080    0.9210    0.0000 C   0  0
    4.5080    1.7460    0.0000 C   0  0
    3.2380    1.3340    0.0000 C   0  0
  1  9  2  0
  2  8  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 11  1  0
  4 12  1  0
  5  8  2  0
  5 10  1  0
  6 10  1  0
  6 12  2  0
  9 11  1  0
 10 11  2  0
M  END
> <Synonyms>
1-Methylguanine

> <Source_Id>
HMDB03282

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Methylguanine

> <Canonical_Smiles>
CN1C(=Nc2nc[nH]c2C1=O)N

> <MMDid>
12883

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    5.2750    1.6380    0.0000 O   0  0
    4.5610   -0.4240    0.0000 O   0  0
    5.9900   -0.4240    0.0000 O   0  0
    3.8460    1.6380    0.0000 O   0  0
    7.4190    0.4010    0.0000 O   0  0
    3.1320   -0.4240    0.0000 O   0  0
    2.4180    0.8140    0.0000 O   0  0
    5.2750    0.8140    0.0000 C   0  0  2  0  0  0
    4.5610    0.4010    0.0000 C   0  0  2  0  0  0
    5.9900    0.4010    0.0000 C   0  0  1  0  0  0
    3.8460    0.8140    0.0000 C   0  0  2  0  0  0
    6.7040    0.8140    0.0000 C   0  0
    3.1320    0.4010    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  6
  5 12  1  0
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
M  END
> <Synonyms>
Gulonic acid
L-Gulonate

> <Source_Id>
HMDB03290
C00800

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Gulonic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
12884

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
    7.3050    1.4020    0.0000 N   0  0
    6.4820    1.3550    0.0000 C   0  0
    6.2720    0.5570    0.0000 C   0  0
    6.9660    0.1110    0.0000 C   0  0
    7.6040    0.6330    0.0000 N   0  0
    5.8950    1.9350    0.0000 C   0  0  1  0  0  0
    5.1000    1.7180    0.0000 C   0  0  1  0  0  0
    4.8900    0.9200    0.0000 C   0  0  2  0  0  0
    5.4760    0.3390    0.0000 C   0  0
    4.5130    2.2980    0.0000 C   0  0
    3.7180    2.0810    0.0000 C   0  0
    3.5080    1.2830    0.0000 C   0  0  2  0  0  0
    4.0940    0.7030    0.0000 C   0  0  2  0  0  0
    2.7120    1.0660    0.0000 C   0  0  1  0  0  0
    2.5020    0.2680    0.0000 C   0  0  2  0  0  0
    3.0880   -0.3130    0.0000 C   0  0
    3.8840   -0.0950    0.0000 C   0  0
    2.0180    1.5120    0.0000 C   0  0
    1.3790    0.9900    0.0000 C   0  0
    1.6790    0.2210    0.0000 C   0  0  2  0  0  0
    6.1050    2.7330    0.0000 O   0  0
    4.6800    0.1220    0.0000 C   0  0
    2.2100   -0.5040    0.0000 C   0  0
    0.9490   -0.1650    0.0000 O   0  0
    1.6310   -0.6030    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  3  9  1  0
  4  5  2  0
  6  7  1  0
  6 21  1  1
  7  8  1  0
  7 10  1  1
  8  9  1  6
  8 13  1  0
  8 22  1  1
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 13 17  1  1
 14 15  1  0
 14 18  1  1
 15 16  1  6
 15 20  1  0
 15 23  1  1
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 24  1  1
 20 25  1  6
M  END
> <Synonyms>
4b-Hydroxystanozolol

> <Source_Id>
HMDB03318

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4b-Hydroxystanozolol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12885

> <Molecular_Formula>
C21H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.246378

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    1.9080    0.8800    0.0000 O   0  0
    3.2680    1.3220    0.0000 O   0  0
    2.9700   -1.4110    0.0000 N   0  0
    2.7150    0.7090    0.0000 C   0  0
    3.7550   -1.1560    0.0000 C   0  0
    2.9700   -0.0760    0.0000 C   0  0
    3.7550   -0.3310    0.0000 C   0  0
    2.4860   -0.7430    0.0000 C   0  0
    4.4700   -1.5680    0.0000 C   0  0
    4.4700    0.0820    0.0000 C   0  0
    5.1840   -1.1560    0.0000 C   0  0
    5.1840   -0.3310    0.0000 C   0  0
  1  4  1  0
  2  4  2  0
  3  5  1  0
  3  8  1  0
  4  6  1  0
  5  7  2  0
  5  9  1  0
  6  7  1  0
  6  8  2  0
  7 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Synonyms>
Indole-3-carboxylic acid

> <Source_Id>
HMDB03320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Indole-3-carboxylic acid

> <Canonical_Smiles>
OC(=O)c1c[nH]c2ccccc12

> <MMDid>
12886

> <Molecular_Formula>
C9H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.047679

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
   -2.3260   -1.9870    0.0000 N   0  0
   -2.0710   -2.7710    0.0000 C   0  0
   -1.2460   -2.7710    0.0000 C   0  0
   -0.9910   -1.9870    0.0000 C   0  0
   -1.6590   -1.5020    0.0000 C   0  0
   -0.6120   -4.8600    0.0000 C   0  0
   -1.0970   -4.1920    0.0000 C   0  0
   -0.7610   -3.4390    0.0000 C   0  0
   -0.9470   -5.6140    0.0000 O   0  0
    0.2090   -4.7740    0.0000 O   0  0
   -1.6590   -0.6770    0.0000 O   0  0
   -0.2060   -1.7320    0.0000 C   0  0
   -2.5560   -3.4390    0.0000 C   0  0
   -3.7890   -2.6380    0.0000 N   0  0
   -3.3760   -3.3530    0.0000 C   0  0
   -3.9280   -3.9660    0.0000 C   0  0
   -4.6820   -3.6300    0.0000 C   0  0
   -4.5960   -2.8100    0.0000 C   0  0
   -5.3970   -4.0430    0.0000 C   0  0
   -5.2090   -2.2580    0.0000 C   0  0
   -6.6610   -2.0280    0.0000 N   0  0
   -5.9940   -2.5120    0.0000 C   0  0
   -6.2490   -3.2970    0.0000 C   0  0
   -7.0740   -3.2970    0.0000 C   0  0
   -7.3290   -2.5120    0.0000 C   0  0
   -8.1130   -2.2580    0.0000 O   0  0
   -7.5590   -3.9650    0.0000 C   0  0
   -5.7640   -3.9650    0.0000 C   0  0
   -6.0990   -4.7180    0.0000 C   0  0
   -3.7570   -4.7730    0.0000 C   0  0
   -4.3700   -5.3250    0.0000 C   0  0
   -4.1990   -6.1320    0.0000 C   0  0
   -3.4140   -6.3870    0.0000 O   0  0
   -4.8120   -6.6840    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 12  1  0
  5 11  2  0
  6  7  1  0
  6  9  2  0
  6 10  1  0
  7  8  1  0
 13 15  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 22  2  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 27  1  0
 25 26  2  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <Synonyms>
Biotripyrrin-a

> <Source_Id>
HMDB03323

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Biotripyrrin-a

> <Canonical_Smiles>
CC1=C(CCC(=O)O)\C(=C\c2[nH]c(\C=C/3\NC(=O)C(=C3C=C)C)c(C)c2CCC(=O)O)\NC1=O

> <MMDid>
12887

> <Molecular_Formula>
C25H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.189987

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
   -2.4960   -2.1610    0.0000 N   0  0
   -2.2410   -2.9460    0.0000 C   0  0
   -1.4160   -2.9460    0.0000 C   0  0
   -1.1610   -2.1610    0.0000 C   0  0
   -1.8280   -1.6760    0.0000 C   0  0
   -0.7820   -5.0340    0.0000 C   0  0
   -1.2660   -4.3670    0.0000 C   0  0
   -0.9310   -3.6130    0.0000 C   0  0
   -1.1170   -5.7880    0.0000 O   0  0
    0.0390   -4.9480    0.0000 O   0  0
   -1.8280   -0.8510    0.0000 O   0  0
   -0.3760   -1.9060    0.0000 C   0  0
   -2.7260   -3.6130    0.0000 C   0  0
   -3.9590   -2.8130    0.0000 N   0  0
   -3.5460   -3.5270    0.0000 C   0  0
   -4.0980   -4.1400    0.0000 C   0  0
   -4.8520   -3.8050    0.0000 C   0  0
   -4.7660   -2.9840    0.0000 C   0  0
   -5.5660   -4.2170    0.0000 C   0  0
   -5.3790   -2.4320    0.0000 C   0  0
   -6.8310   -2.2020    0.0000 N   0  0
   -6.1630   -2.6870    0.0000 C   0  0
   -6.4180   -3.4720    0.0000 C   0  0
   -7.2430   -3.4720    0.0000 C   0  0
   -7.4980   -2.6870    0.0000 C   0  0
   -8.2830   -2.4320    0.0000 O   0  0
   -5.9330   -4.1390    0.0000 C   0  0
   -7.7280   -4.1390    0.0000 C   0  0
   -8.5490   -4.0530    0.0000 C   0  0
   -3.9270   -4.9470    0.0000 C   0  0
   -4.5400   -5.4990    0.0000 C   0  0
   -4.3680   -6.3060    0.0000 C   0  0
   -3.5840   -6.5610    0.0000 O   0  0
   -4.9810   -6.8580    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4 12  1  0
  5 11  2  0
  6  7  1  0
  6  9  2  0
  6 10  1  0
  7  8  1  0
 13 15  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 16 30  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 22  2  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 24 28  1  0
 25 26  2  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <Synonyms>
Biotripyrrin-b

> <Source_Id>
HMDB03324

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Biotripyrrin-b

> <Canonical_Smiles>
CC1=C(CCC(=O)O)\C(=C\c2[nH]c(\C=C/3\NC(=O)C(=C3C)C=C)c(C)c2CCC(=O)O)\NC1=O

> <MMDid>
12888

> <Molecular_Formula>
C25H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.189987

$$$$

  SciTegic01210910592D

 67 72  0  0  1  0            999 V2000
   -1.2970   -1.2820    0.0000 O   0  0
   -1.7490   -7.9920    0.0000 O   0  0
   -2.2670    0.0530    0.0000 O   0  0
   -2.2590   -9.5610    0.0000 O   0  0
   -3.9080   -0.1190    0.0000 O   0  0
   -3.8730   -9.9040    0.0000 O   0  0
   -4.5790   -1.6270    0.0000 O   0  0
   -4.9770   -8.6780    0.0000 O   0  0
   -4.4290   -3.0480    0.0000 O   0  0
   -5.2740   -7.2800    0.0000 O   0  0
   -2.4530   -2.1220    0.0000 O   0  0
   -3.1080   -7.5500    0.0000 O   0  0
    0.0090   -1.8630    0.0000 O   0  0
   -2.0460   -6.5940    0.0000 O   0  0
   -3.1240   -3.6290    0.0000 O   0  0
   -4.2120   -6.3240    0.0000 O   0  0
    4.3930   -4.3220    0.0000 O   0  0
    4.8950   -2.1890    0.0000 O   0  0
    3.4430   -1.9590    0.0000 N   0  0
    3.1230   -5.2450    0.0000 N   0  0
    1.4640   -3.5620    0.0000 N   0  0
    1.5300   -5.4120    0.0000 N   0  0
   -1.1470   -2.7030    0.0000 C   0  0
   -0.6870   -7.0360    0.0000 C   0  0
    0.2980   -4.6120    0.0000 C   0  0
   -0.6620   -3.3700    0.0000 C   0  0
   -0.4320   -6.2510    0.0000 C   0  0
    2.5450   -3.8960    0.0000 C   0  0
    5.2180   -5.6570    0.0000 C   0  0
    0.4840   -1.7490    0.0000 C   0  0
    0.9010   -7.4520    0.0000 C   0  0
   -2.1170   -1.3680    0.0000 C   0  0  2  0  0  0
   -2.5560   -8.1640    0.0000 C   0  0  2  0  0  0
   -2.6020   -0.7000    0.0000 C   0  0  1  0  0  0
   -2.8110   -8.9480    0.0000 C   0  0  1  0  0  0
   -3.4230   -0.7870    0.0000 C   0  0  2  0  0  0
   -3.6180   -9.1200    0.0000 C   0  0  2  0  0  0
   -3.7580   -1.5400    0.0000 C   0  0  1  0  0  0
   -4.1700   -8.5070    0.0000 C   0  0  1  0  0  0
   -3.2730   -2.2080    0.0000 C   0  0  1  0  0  0
   -3.9150   -7.7220    0.0000 C   0  0  1  0  0  0
   -0.8120   -1.9490    0.0000 C   0  0
   -1.4940   -7.2070    0.0000 C   0  0
   -3.6090   -2.9620    0.0000 C   0  0
   -4.4670   -7.1090    0.0000 C   0  0
    4.3400   -3.8960    0.0000 C   0  0
    4.1630   -7.1090    0.0000 C   0  0
    1.9910   -2.1890    0.0000 C   0  0
    2.4560   -6.5550    0.0000 C   0  0
    5.1610   -3.8100    0.0000 C   0  0
    4.9700   -7.2810    0.0000 C   0  0
    3.9080   -4.9900    0.0000 C   0  0
    4.1100   -2.4440    0.0000 C   0  0
    2.7750   -2.4440    0.0000 C   0  0
    3.1230   -6.0700    0.0000 C   0  0
    3.0300   -3.2290    0.0000 C   0  0
    4.3930   -5.6570    0.0000 C   0  0
    3.8550   -3.2290    0.0000 C   0  0
    3.9080   -6.3250    0.0000 C   0  0
    0.7100   -3.8970    0.0000 C   0  0
    0.7100   -5.3260    0.0000 C   0  0
    1.3780   -2.7410    0.0000 C   0  0
    1.7020   -6.2190    0.0000 C   0  0
    0.1580   -3.2840    0.0000 C   0  0
    0.3740   -6.0800    0.0000 C   0  0
    0.5700   -2.5700    0.0000 C   0  0
    0.9880   -6.6320    0.0000 C   0  0
 32  1  1  6
  1 42  1  0
 33  2  1  1
  2 43  1  0
 34  3  1  1
 35  4  1  6
 36  5  1  6
 37  6  1  1
 38  7  1  1
 39  8  1  6
  9 44  1  0
 10 45  1  0
 11 32  1  0
 11 40  1  0
 12 33  1  0
 12 41  1  0
 13 42  2  0
 14 43  2  0
 15 44  2  0
 16 45  2  0
 17 52  2  0
 18 53  2  0
 19 53  1  0
 19 54  1  0
 20 52  1  0
 20 55  1  0
 21 60  1  0
 21 62  1  0
 22 61  1  0
 22 63  1  0
 23 26  1  0
 23 42  1  0
 24 27  1  0
 24 43  1  0
 25 60  1  0
 25 61  1  0
 26 64  1  0
 27 65  1  0
 28 56  1  0
 29 57  1  0
 30 66  1  0
 31 67  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 44  1  6
 41 45  1  1
 46 50  2  0
 46 58  1  0
 47 51  2  0
 47 59  1  0
 48 54  2  0
 48 62  1  0
 49 55  2  0
 49 63  1  0
 52 57  1  0
 53 58  1  0
 54 56  1  0
 55 59  1  0
 56 58  2  0
 57 59  2  0
 60 64  2  0
 61 65  2  0
 62 66  2  0
 63 67  2  0
 64 66  1  0
 65 67  1  0
M  END
> <Synonyms>
Bilirubin diglucuronide

> <Source_Id>
HMDB03325

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Bilirubin diglucuronide

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C/4\NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)c2C)\NC1=O

> <MMDid>
12889

> <Molecular_Formula>
C45H52N4O18

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.327666

$$$$

  SciTegic01210910592D

 61 65  0  0  1  0            999 V2000
    5.8600   -3.7250    0.0000 O   0  0
    4.3320   -4.3470    0.0000 O   0  0
    9.9000   -0.5350    0.0000 O   0  0
    3.7930   -3.0240    0.0000 O   0  0
   11.0090   -1.4370    0.0000 O   0  0
    2.3210   -2.2680    0.0000 O   0  0
    8.7440   -4.8120    0.0000 O   0  0
    3.7320   -0.2100    0.0000 O   0  0
    9.4280    2.7110    0.0000 O   0  0
    2.0800   -0.8590    0.0000 O   0  0
    7.3370   -5.0640    0.0000 O   0  0
    2.6170    0.6840    0.0000 O   0  0
   10.7610    2.1950    0.0000 O   0  0
    4.9070    4.1040    0.0000 O   0  0
    8.6470    4.1700    0.0000 O   0  0
    6.3130    4.3570    0.0000 O   0  0
   10.0590    3.9530    0.0000 O   0  0
    5.9550   -1.2250    0.0000 N   0  0
    7.6530   -1.2100    0.0000 N   0  0
    5.9110    0.5310    0.0000 N   0  0
    7.6680    0.5180    0.0000 N   0  0
    4.7600   -1.8500    0.0000 C   0  0
    5.3210   -2.4020    0.0000 C   0  0
    6.0790   -1.9850    0.0000 C   0  0
    8.3080   -2.3760    0.0000 C   0  0
    7.5140   -2.0020    0.0000 C   0  0
    5.1340   -1.0860    0.0000 C   0  0
    8.8590   -1.8140    0.0000 C   0  0
    8.4720   -1.0270    0.0000 C   0  0
    6.8140   -2.3890    0.0000 C   0  0
    3.9470   -1.9890    0.0000 C   0  0
    8.4530   -3.1880    0.0000 C   0  0
    5.2090   -3.2190    0.0000 C   0  0
    5.3440    1.6680    0.0000 C   0  0
    4.7640    1.0780    0.0000 C   0  0
    5.1210    0.3780    0.0000 C   0  0
    4.7470   -0.3860    0.0000 C   0  0
    8.2720    1.7230    0.0000 C   0  0
    8.8330    1.1720    0.0000 C   0  0
    8.4300    0.4070    0.0000 C   0  0
    8.8460   -0.3210    0.0000 C   0  0
    6.0790    1.3240    0.0000 C   0  0
    7.5140    1.3360    0.0000 C   0  0
    9.6740   -1.9450    0.0000 C   0  0
    5.1990    2.4800    0.0000 C   0  0
    6.8080    1.7100    0.0000 C   0  0
    8.3970    2.5390    0.0000 C   0  0
    3.4200   -1.3550    0.0000 C   0  0
    7.8220   -3.7200    0.0000 C   0  0
    3.9480    1.2030    0.0000 C   0  0
    9.6480    1.2990    0.0000 C   0  0
    5.8290    3.0130    0.0000 C   0  0
    9.1660    2.8380    0.0000 C   0  0
    4.4440   -3.5300    0.0000 C   0  0
   10.1940   -1.3060    0.0000 C   0  0
    2.6070   -1.4940    0.0000 C   0  0
    7.9680   -4.5320    0.0000 C   0  0
    3.4320    0.5590    0.0000 C   0  0
    9.9460    2.0680    0.0000 C   0  0
    5.6830    3.8250    0.0000 C   0  0
    9.2910    3.6540    0.0000 C   0  0
  1 33  1  0
  2 54  1  0
  3 55  1  0
  4 54  2  0
  5 55  2  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  0
 10 56  2  0
 11 57  2  0
 12 58  2  0
 13 59  2  0
 14 60  1  0
 15 61  1  0
 16 60  2  0
 17 61  2  0
 18 24  1  0
 18 27  1  0
 19 26  1  0
 19 29  1  0
 20 36  2  0
 20 42  1  0
 21 40  1  0
 21 43  2  0
 22 23  2  0
 22 27  1  0
 22 31  1  0
 23 24  1  0
 23 33  1  0
 24 30  2  0
 25 26  2  0
 25 28  1  0
 25 32  1  0
 26 30  1  0
 27 37  2  0
 28 29  2  0
 28 44  1  0
 29 41  1  0
 31 48  1  0
 32 49  1  0
 33 54  1  0
 34 35  2  0
 34 42  1  0
 34 45  1  0
 35 36  1  0
 35 50  1  0
 36 37  1  0
 38 39  2  0
 38 43  1  0
 38 47  1  0
 39 40  1  0
 39 51  1  0
 40 41  2  0
 42 46  2  0
 43 46  1  0
 44 55  1  0
 45 52  1  0
 47 53  1  0
 48 56  1  0
 49 57  1  0
 50 58  1  0
 51 59  1  0
 52 60  1  0
 53 61  1  0
M  END
> <Synonyms>
Mesohydroxy uroporphyrin III

> <Source_Id>
HMDB03327

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Mesohydroxy uroporphyrin III

> <Canonical_Smiles>
OC(C(=O)O)C1=C(CCC(=O)O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)O)c5CC(=O)O)C(=C4CCC(=O)O)CC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
12890

> <Molecular_Formula>
C40H38N4O17

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.223201

$$$$

  SciTegic01210910592D

 61 65  0  0  1  0            999 V2000
   -1.2020   -2.1380    0.0000 C   0  0
   -0.4440   -1.7220    0.0000 C   0  0
   -0.5680   -0.9620    0.0000 N   0  0
   -1.3890   -0.8230    0.0000 C   0  0
   -1.7630   -1.5870    0.0000 C   0  0
   -1.7760   -0.1230    0.0000 C   0  0
   -1.4020    0.6410    0.0000 C   0  0
   -0.6130    0.7940    0.0000 N   0  0
   -0.4440    1.5870    0.0000 C   0  0
   -1.1790    1.9320    0.0000 C   0  0
   -1.7590    1.3410    0.0000 C   0  0
    0.2850    1.9740    0.0000 C   0  0
    0.9910    1.5990    0.0000 C   0  0
    1.1440    0.7810    0.0000 N   0  0
    1.9060    0.6700    0.0000 C   0  0
    2.3100    1.4350    0.0000 C   0  0
    1.7490    1.9860    0.0000 C   0  0
    2.3230   -0.0580    0.0000 C   0  0
    1.9480   -0.7640    0.0000 C   0  0
    1.1300   -0.9470    0.0000 N   0  0
    0.9910   -1.7390    0.0000 C   0  0
    1.7840   -2.1120    0.0000 C   0  0
    2.3360   -1.5510    0.0000 C   0  0
    0.2910   -2.1260    0.0000 C   0  0
   -1.3250    2.7440    0.0000 C   0  0
    1.8740    2.8020    0.0000 C   0  0
    1.9300   -2.9250    0.0000 C   0  0
   -2.5760   -1.7260    0.0000 C   0  0
   -2.1010    3.0230    0.0000 C   0  0
   -2.7310    2.4910    0.0000 C   0  0
   -2.8430    1.6740    0.0000 O   0  0
   -3.5070    2.7710    0.0000 O   0  0
   -2.5750    1.4660    0.0000 C   0  0
   -3.0910    0.8220    0.0000 C   0  0
   -2.7910    0.0530    0.0000 O   0  0
   -3.9060    0.9470    0.0000 O   0  0
    1.2300    3.3180    0.0000 C   0  0
    0.4610    3.0180    0.0000 C   0  0
    0.0900    2.2820    0.0000 O   0  0
   -0.1820    3.5340    0.0000 O   0  0
    3.1250    1.5620    0.0000 C   0  0
    3.4230    2.3310    0.0000 C   0  0
    2.9050    2.9740    0.0000 O   0  0
    4.2380    2.4580    0.0000 O   0  0
    3.1500   -1.6820    0.0000 C   0  0
    3.6710   -1.0420    0.0000 C   0  0
    3.3770   -0.2720    0.0000 O   0  0
    4.4860   -1.1740    0.0000 O   0  0
    1.2990   -3.4560    0.0000 C   0  0
    1.4440   -4.2690    0.0000 C   0  0
    2.2200   -4.5490    0.0000 O   0  0
    0.8140   -4.8000    0.0000 O   0  0
   -1.3140   -2.9560    0.0000 C   0  0
   -0.6630   -3.4620    0.0000 C   0  0
    0.1010   -3.1510    0.0000 O   0  0
   -0.7760   -4.2790    0.0000 O   0  0
   -3.1030   -1.0920    0.0000 C   0  0
   -3.9160   -1.2310    0.0000 C   0  0
   -4.2020   -2.0050    0.0000 O   0  0
   -4.4440   -0.5960    0.0000 O   0  0
    0.5230   -3.1760    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1 53  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5 28  1  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 10 25  1  0
 11 33  1  0
 12 13  2  0
 13 14  1  0
 13 17  1  0
 14 15  2  0
 15 16  1  0
 15 18  1  0
 16 17  2  0
 16 41  1  0
 17 26  1  0
 18 19  2  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 21 24  2  0
 22 23  2  0
 22 27  1  0
 23 45  1  0
 25 29  1  0
 26 37  1  0
 27 49  1  0
 28 57  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 49 50  1  0
 49 61  1  0
 50 51  1  0
 50 52  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <Synonyms>
Hydroxyacetic acid uroporphyrin III

> <Source_Id>
HMDB03329

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxyacetic acid uroporphyrin III

> <Canonical_Smiles>
OC(CC1=C(CC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)C(=O)O

> <MMDid>
12891

> <Molecular_Formula>
C40H38N4O17

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.223201

$$$$

  SciTegic01210910592D

 61 65  0  0  0  0            999 V2000
   -1.2800   -2.3780    0.0000 C   0  0
   -0.5220   -1.9610    0.0000 C   0  0
   -0.6460   -1.2010    0.0000 N   0  0
   -1.4670   -1.0620    0.0000 C   0  0
   -1.8410   -1.8260    0.0000 C   0  0
   -1.8540   -0.3620    0.0000 C   0  0
   -1.4800    0.4020    0.0000 C   0  0
   -0.6900    0.5550    0.0000 N   0  0
   -0.5220    1.3480    0.0000 C   0  0
   -1.2570    1.6920    0.0000 C   0  0
   -1.8370    1.1020    0.0000 C   0  0
    0.2070    1.7340    0.0000 C   0  0
    0.9130    1.3600    0.0000 C   0  0
    1.0660    0.5420    0.0000 N   0  0
    1.8290    0.4310    0.0000 C   0  0
    2.2320    1.1960    0.0000 C   0  0
    1.6710    1.7470    0.0000 C   0  0
    2.2450   -0.2970    0.0000 C   0  0
    1.8700   -1.0030    0.0000 C   0  0
    1.0520   -1.1860    0.0000 N   0  0
    0.9130   -1.9780    0.0000 C   0  0
    1.7060   -2.3520    0.0000 C   0  0
    2.2580   -1.7900    0.0000 C   0  0
    0.2130   -2.3650    0.0000 C   0  0
   -1.4020    2.5040    0.0000 C   0  0
    1.7960    2.5630    0.0000 C   0  0
    1.8520   -3.1640    0.0000 C   0  0
   -2.6540   -1.9650    0.0000 C   0  0
   -0.7720    3.0370    0.0000 C   0  0
   -0.9180    3.8490    0.0000 C   0  0
   -0.2880    4.3810    0.0000 O   0  0
   -1.6940    4.1280    0.0000 O   0  0
   -2.6530    1.2270    0.0000 C   0  0
   -3.1690    0.5830    0.0000 C   0  0
   -2.8690   -0.1860    0.0000 O   0  0
   -3.9840    0.7080    0.0000 O   0  0
    1.1520    3.0790    0.0000 C   0  0
    1.2770    3.8940    0.0000 C   0  0
    0.6330    4.4100    0.0000 O   0  0
    2.0460    4.1940    0.0000 O   0  0
    3.0470    1.3230    0.0000 C   0  0
    3.3450    2.0920    0.0000 C   0  0
    2.8270    2.7350    0.0000 O   0  0
    4.1600    2.2190    0.0000 O   0  0
    3.0720   -1.9220    0.0000 C   0  0
    3.5930   -1.2820    0.0000 C   0  0
    3.2990   -0.5110    0.0000 O   0  0
    4.4080   -1.4130    0.0000 O   0  0
    1.2210   -3.6960    0.0000 C   0  0
    1.3660   -4.5080    0.0000 C   0  0
    2.1420   -4.7880    0.0000 O   0  0
    0.7360   -5.0400    0.0000 O   0  0
   -1.3920   -3.1950    0.0000 C   0  0
   -0.7410   -3.7010    0.0000 C   0  0
    0.0230   -3.3900    0.0000 O   0  0
   -0.8540   -4.5180    0.0000 O   0  0
   -3.1810   -1.3310    0.0000 C   0  0
   -3.9940   -1.4700    0.0000 C   0  0
   -4.2800   -2.2440    0.0000 O   0  0
   -4.5220   -0.8350    0.0000 O   0  0
    0.7580    5.2260    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  1 53  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5 28  1  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 10 25  1  0
 11 33  1  0
 12 13  2  0
 13 14  1  0
 13 17  1  0
 14 15  2  0
 15 16  1  0
 15 18  1  0
 16 17  2  0
 16 41  1  0
 17 26  1  0
 18 19  2  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 21 24  2  0
 22 23  2  0
 22 27  1  0
 23 45  1  0
 25 29  1  0
 26 37  1  0
 27 49  1  0
 28 57  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 39 61  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <Synonyms>
Peroxyacetic acid uroporphyrin III

> <Source_Id>
HMDB03330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Peroxyacetic acid uroporphyrin III

> <Canonical_Smiles>
OOC(=O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <MMDid>
12892

> <Molecular_Formula>
C40H38N4O17

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.223201

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    3.4960    0.9930    0.0000 S   0  0
    4.2100    1.4050    0.0000 O   0  0
    6.3540   -1.4820    0.0000 O   0  0
    3.0830    1.7070    0.0000 O   0  0
    6.3540    0.9930    0.0000 O   0  0
    4.9250   -2.3070    0.0000 O   0  0
    2.7810    0.5800    0.0000 O   0  0
    3.9080    0.2780    0.0000 O   0  0
    4.9250    0.9930    0.0000 C   0  0
    5.6390    1.4050    0.0000 C   0  0
    7.0680   -1.0700    0.0000 C   0  0
    5.6390   -1.0700    0.0000 C   0  0
    4.9250   -1.4820    0.0000 C   0  0
    4.9250    0.1680    0.0000 C   0  0
    5.6390   -0.2450    0.0000 C   0  0
    4.2100   -1.0700    0.0000 C   0  0
    4.2100   -0.2450    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  7  2  0
  1  8  2  0
  2  9  1  0
  3 11  1  0
  3 12  1  0
  5 10  1  0
  6 13  1  0
  9 10  1  0
  9 14  1  0
 12 13  2  0
 12 15  1  0
 13 16  1  0
 14 15  2  0
 14 17  1  0
 16 17  2  0
M  END
> <Synonyms>
3-Methoxy-4-Hydroxyphenylglycol Sulfate

> <Source_Id>
HMDB03332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methoxy-4-Hydroxyphenylglycol Sulfate

> <Canonical_Smiles>
COc1cc(ccc1O)C(CO)OS(=O)(=O)O

> <MMDid>
12893

> <Molecular_Formula>
C9H12O7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.030376

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    0.0820   -4.6470    0.0000 O   0  0
   -0.7250   -4.4750    0.0000 C   0  0
   -0.9800   -3.6910    0.0000 C   0  0  2  0  0  0
   -1.7640   -3.4360    0.0000 C   0  0  1  0  0  0
   -2.4320   -3.9210    0.0000 O   0  0
   -1.7640   -2.6110    0.0000 C   0  0
   -0.9800   -2.3560    0.0000 C   0  0  1  0  0  0
   -0.4950   -3.0230    0.0000 O   0  0
   -0.7250   -1.5710    0.0000 N   0  0
   -1.2100   -0.9040    0.0000 C   0  0
   -0.7250   -0.2360    0.0000 N   0  0
    0.0600   -0.4910    0.0000 C   0  0
    0.7740   -0.0790    0.0000 C   0  0
    0.7740    0.7460    0.0000 O   0  0
    1.4890   -0.4910    0.0000 N   0  0
    1.4890   -1.3160    0.0000 C   0  0
    2.2030   -1.7290    0.0000 N   0  0
    0.7740   -1.7290    0.0000 N   0  0
    0.0600   -1.3160    0.0000 C   0  0
   -2.0350   -0.9040    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  8  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
  9 19  1  0
 10 11  2  0
 10 20  1  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
M  END
> <Synonyms>
8-Hydroxy-deoxyguanosine

> <Source_Id>
HMDB03333

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Hydroxy-deoxyguanosine

> <Canonical_Smiles>
NC1=Nc2c(nc(O)n2[C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N1

> <MMDid>
12894

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    6.4220    0.4810    0.0000 O   0  0
    7.1360   -0.7560    0.0000 O   0  0
    2.8500   -0.7560    0.0000 N   0  0
    5.7080   -1.5810    0.0000 N   0  0
    2.1350    0.4810    0.0000 N   0  0
    1.4210   -0.7560    0.0000 N   0  0
    4.9930   -0.3440    0.0000 C   0  0
    4.2780   -0.7560    0.0000 C   0  0
    5.7080   -0.7560    0.0000 C   0  0  1  0  0  0
    3.5640   -0.3440    0.0000 C   0  0
    6.4220   -0.3440    0.0000 C   0  0
    2.1350   -0.3440    0.0000 C   0  0
    1.4210    0.8940    0.0000 C   0  0
    0.7060   -0.3440    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3 10  1  0
  3 12  1  0
  9  4  1  1
  5 12  1  0
  5 13  1  0
  6 12  2  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Synonyms>
Symmetric dimethylarginine

> <Source_Id>
HMDB03334

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Symmetric dimethylarginine

> <Canonical_Smiles>
CN\C(=N/C)\NCCC[C@H](N)C(=O)O

> <MMDid>
12895

> <Molecular_Formula>
C8H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.142976

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    3.2720   -3.3740    0.0000 P   0  0
    1.8430   -3.3740    0.0000 P   0  0
    2.5580   -2.9620    0.0000 O   0  0
    3.9860   -3.7870    0.0000 O   0  0
    2.8600   -4.0890    0.0000 O   0  0
    1.4310   -2.6600    0.0000 O   0  0
    1.1290   -3.7870    0.0000 O   0  0
    6.6440   -5.5330    0.0000 O   0  0
    4.8890   -5.1600    0.0000 O   0  0
    6.1690   -3.4510    0.0000 O   0  0
    3.6840   -2.6600    0.0000 O   0  0
    2.2560   -4.0890    0.0000 O   0  0
   10.2680   -4.4050    0.0000 O   0  0
    7.5420   -3.9780    0.0000 N   0  0
    8.0070   -5.4120    0.0000 N   0  0
    9.4280   -5.5610    0.0000 N   0  0
    8.7610   -3.4350    0.0000 N   0  0
    4.7010   -3.3740    0.0000 C   0  0
    6.7210   -4.0640    0.0000 C   0  0
    5.4150   -3.7870    0.0000 C   0  0  2  0  0  0
    6.3090   -4.7790    0.0000 C   0  0  1  0  0  0
    5.5020   -4.6070    0.0000 C   0  0  2  0  0  0
    8.0940   -4.5910    0.0000 C   0  0
    9.5150   -4.7410    0.0000 C   0  0
    8.8470   -4.2560    0.0000 C   0  0
    8.6750   -5.8970    0.0000 C   0  0
    7.9540   -3.2640    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1 11  2  0
  2  3  1  0
  2  6  1  0
  2  7  1  0
  2 12  2  0
  4 18  1  0
 21  8  1  6
 22  9  1  6
 10 19  1  0
 10 20  1  0
 13 24  2  0
 14 19  1  0
 14 23  1  0
 14 27  1  0
 15 23  1  0
 15 26  1  0
 16 24  1  0
 16 26  2  0
 17 25  1  0
 17 27  2  0
 20 18  1  1
 19 21  1  0
 20 22  1  0
 21 22  1  0
 23 25  2  0
 24 25  1  0
M  END
> <Synonyms>
IDP

> <Source_Id>
HMDB03335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
IDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)N=CNc23

> <MMDid>
12896

> <Molecular_Formula>
C10H14N4O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.013435

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
    7.0360   -1.4390    0.0000 S   0  0
    6.3210   -1.8510    0.0000 S   0  0
    0.6050   -2.6760    0.0000 O   0  0
   13.4660   -1.8510    0.0000 O   0  0
    6.3210    0.6240    0.0000 O   0  0
    7.0360   -3.9140    0.0000 O   0  0
   -0.1090   -1.4390    0.0000 O   0  0
   12.7510   -0.6140    0.0000 O   0  0
    7.0360    1.8610    0.0000 O   0  0
    6.3210   -5.1510    0.0000 O   0  0
    4.1780   -3.0890    0.0000 O   0  0
    9.1790   -0.2010    0.0000 O   0  0
    9.8940   -0.6140    0.0000 O   0  0
    3.4630   -2.6760    0.0000 O   0  0
    9.1790   -1.8510    0.0000 N   0  0
    4.1780   -1.4390    0.0000 N   0  0
    5.6070   -3.0890    0.0000 N   0  0
    7.7500   -0.2010    0.0000 N   0  0
   12.0370   -2.6760    0.0000 N   0  0
    1.3200   -0.6140    0.0000 N   0  0
    1.3200   -1.4390    0.0000 C   0  0
   12.0370   -1.8510    0.0000 C   0  0
    8.4650   -1.4390    0.0000 C   0  0
    4.8920   -1.8510    0.0000 C   0  0
    7.7500   -1.8510    0.0000 C   0  0
    5.6070   -1.4390    0.0000 C   0  0
   11.3220   -1.4390    0.0000 C   0  0
    2.0340   -1.8510    0.0000 C   0  0
    7.7500    0.6240    0.0000 C   0  0
    5.6070   -3.9140    0.0000 C   0  0
   10.6080   -1.8510    0.0000 C   0  0
    2.7490   -1.4390    0.0000 C   0  0
   12.7510   -1.4390    0.0000 C   0  0
    0.6050   -1.8510    0.0000 C   0  0
    7.0360    1.0360    0.0000 C   0  0
    6.3210   -4.3260    0.0000 C   0  0
    8.4650   -0.6140    0.0000 C   0  0
    4.8920   -2.6760    0.0000 C   0  0
    3.4630   -1.8510    0.0000 C   0  0
    9.8940   -1.4390    0.0000 C   0  0
  1  2  1  0
  1 25  1  0
  2 26  1  0
  3 34  1  0
  4 33  1  0
  5 35  1  0
  6 36  1  0
  7 34  2  0
  8 33  2  0
  9 35  2  0
 10 36  2  0
 11 38  2  0
 12 37  2  0
 13 40  2  0
 14 39  2  0
 15 23  1  0
 15 40  1  0
 16 24  1  0
 16 39  1  0
 17 30  1  0
 17 38  1  0
 18 29  1  0
 18 37  1  0
 19 22  1  0
 20 21  1  0
 21 28  1  0
 21 34  1  0
 22 27  1  0
 22 33  1  0
 23 25  1  0
 23 37  1  0
 24 26  1  0
 24 38  1  0
 27 31  1  0
 28 32  1  0
 29 35  1  0
 30 36  1  0
 31 40  1  0
 32 39  1  0
M  END
> <Synonyms>
Oxidized glutathione
glutathione disulfide
Oxidized Glutathione Disulfide

> <Source_Id>
HMDB03337
OXIDIZED-GLUTATHIONE
DB03310

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Oxidized glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
12897

> <Molecular_Formula>
C20H32N6O12S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.151966

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
   26.5920  -13.9320    0.0000 P   0  0
   25.1630  -13.9320    0.0000 P   0  0
   25.8770  -13.5200    0.0000 O   0  0
   27.3060  -14.3450    0.0000 O   0  0
   24.4480  -14.3450    0.0000 O   0  0
   26.1790  -14.6470    0.0000 O   0  0
   24.7500  -13.2180    0.0000 O   0  0
   22.3050  -11.4570    0.0000 O   0  0
   23.0190  -15.1700    0.0000 O   0  0
   29.9640  -16.0900    0.0000 O   0  0
   28.2080  -15.7170    0.0000 O   0  0
   21.5900  -12.6950    0.0000 O   0  0
   21.5900  -14.3450    0.0000 O   0  0
   23.7340  -13.1070    0.0000 O   0  0
   29.4890  -14.0090    0.0000 O   0  0
   27.0040  -13.2180    0.0000 O   0  0
   25.5750  -14.6470    0.0000 O   0  0
   33.4400  -13.5510    0.0000 O   0  0
   31.3160  -11.6390    0.0000 N   0  0
   30.8610  -14.5360    0.0000 N   0  0
   31.0190  -13.0370    0.0000 N   0  0
   32.3780  -12.5950    0.0000 N   0  0
   32.1670  -14.8130    0.0000 N   0  0
   23.0190  -11.8700    0.0000 C   0  0
   28.0210  -13.9320    0.0000 C   0  0
   23.7340  -13.9320    0.0000 C   0  0  1  0  0  0
   30.0410  -14.6220    0.0000 C   0  0  1  0  0  0
   23.0190  -12.6950    0.0000 C   0  0  2  0  0  0
   28.7350  -14.3450    0.0000 C   0  0  2  0  0  0
   23.0190  -14.3450    0.0000 C   0  0  1  0  0  0
   29.6280  -15.3370    0.0000 C   0  0  1  0  0  0
   28.8210  -15.1650    0.0000 C   0  0  2  0  0  0
   22.3050  -13.1070    0.0000 C   0  0  2  0  0  0
   22.3050  -13.9320    0.0000 C   0  0  2  0  0  0
   31.5710  -12.4240    0.0000 C   0  0
   31.2740  -13.8210    0.0000 C   0  0
   32.6330  -13.3800    0.0000 C   0  0
   32.0810  -13.9930    0.0000 C   0  0
   31.4130  -15.1490    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  6  1  0
  1 16  2  0
  2  3  1  0
  2  5  1  0
  2  7  1  0
  2 17  2  0
  4 25  1  0
 26  5  1  6
  8 24  1  0
 30  9  1  6
 31 10  1  6
 32 11  1  6
 33 12  1  6
 34 13  1  1
 14 26  1  0
 14 28  1  0
 15 27  1  0
 15 29  1  0
 18 37  2  0
 19 35  1  0
 27 20  1  1
 20 36  1  0
 20 39  1  0
 21 35  1  0
 21 36  1  0
 22 35  2  0
 22 37  1  0
 23 38  1  0
 23 39  2  0
 28 24  1  1
 29 25  1  1
 26 30  1  0
 27 31  1  0
 28 33  1  0
 29 32  1  0
 30 34  1  0
 31 32  1  0
 33 34  1  0
 36 38  2  0
 37 38  1  0
M  END
> <Synonyms>
GDP-glucose

> <Source_Id>
HMDB03351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
GDP-glucose

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
12898

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910592D

 47 49  0  0  1  0            999 V2000
   19.9450  -15.7490    0.0000 O   0  0
   18.5160  -11.6240    0.0000 O   0  0
   14.9440  -10.3870    0.0000 O   0  0
   21.3740  -14.0990    0.0000 O   0  0
   20.6590  -12.0370    0.0000 O   0  0
   23.5170  -16.9870    0.0000 O   0  0
   15.6580   -9.1490    0.0000 O   0  0
   17.0870   -8.3240    0.0000 O   0  0
   20.6590  -16.9870    0.0000 O   0  0
   17.8020  -12.8620    0.0000 O   0  0
   22.8030  -15.7490    0.0000 O   0  0
   17.0870  -10.7990    0.0000 O   0  0
   19.9450  -14.0990    0.0000 O   0  0
   23.5170  -17.8120    0.0000 O   0  0
   17.8020   -7.9120    0.0000 O   0  0
   18.5160  -15.7490    0.0000 O   0  0
   22.0880  -17.8120    0.0000 N   0  0
   18.5160   -9.1490    0.0000 N   0  0
   17.8020  -14.5120    0.0000 N   0  0
   15.6580  -10.7990    0.0000 C   0  0
   18.5160  -10.7990    0.0000 C   0  0
   19.2300  -15.3370    0.0000 C   0  0
   22.0880  -14.5120    0.0000 C   0  0
   20.6590  -12.8620    0.0000 C   0  0
   20.6590  -15.3370    0.0000 C   0  0
   19.2300  -12.0370    0.0000 C   0  0
   22.8030  -19.0490    0.0000 C   0  0
   19.2300   -7.9120    0.0000 C   0  0
   17.0870  -15.7490    0.0000 C   0  0
   22.8030  -16.5740    0.0000 C   0  0  2  0  0  0
   16.3730  -10.3870    0.0000 C   0  0
   17.8020  -10.3870    0.0000 C   0  0  1  0  0  0
   19.2300  -14.5120    0.0000 C   0  0  1  0  0  0
   22.0880  -15.3370    0.0000 C   0  0
   19.9450  -13.2740    0.0000 C   0  0
   16.3730   -9.5620    0.0000 C   0  0  2  0  0  0
   17.0870   -9.1490    0.0000 C   0  0  1  0  0  0
   21.3740  -16.5740    0.0000 C   0  0  2  0  0  0
   18.5160  -13.2740    0.0000 C   0  0  2  0  0  0
   22.0880  -16.9870    0.0000 C   0  0
   17.8020   -9.5620    0.0000 C   0  0
   18.5160  -14.0990    0.0000 C   0  0
   21.3740  -15.7490    0.0000 C   0  0  2  0  0  0
   19.2300  -12.8620    0.0000 C   0  0  2  0  0  0
   22.8030  -18.2240    0.0000 C   0  0
   18.5160   -8.3240    0.0000 C   0  0
   17.8020  -15.3370    0.0000 C   0  0
  1 22  1  0
  1 25  1  0
  2 21  1  0
  2 26  1  0
  3 20  1  0
  4 23  1  0
  5 24  1  0
 30  6  1  1
 36  7  1  1
 37  8  1  6
 38  9  1  1
 39 10  1  1
 11 30  1  0
 11 34  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 35  1  0
 14 45  2  0
 15 46  2  0
 16 47  2  0
 17 40  1  0
 17 45  1  0
 18 41  1  0
 18 46  1  0
 19 42  1  0
 19 47  1  0
 20 31  1  0
 32 21  1  6
 33 22  1  1
 23 34  1  0
 24 35  1  0
 43 25  1  6
 44 26  1  6
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 40  1  0
 31 36  1  0
 32 41  1  0
 33 42  1  0
 34 43  1  0
 35 44  1  0
 36 37  1  0
 37 41  1  0
 38 40  1  0
 38 43  1  0
 39 42  1  0
 39 44  1  0
M  END
> <Synonyms>
Chitin

> <Source_Id>
HMDB03362

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chitin

> <Canonical_Smiles>
CC(=O)NC1[C@H](O)OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(=O)C)[C@H](O)C2NC(=O)C)[C@@H]1O

> <MMDid>
12899

> <Molecular_Formula>
C28H49N3O16

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.311287

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   24.9390  -13.0940    0.0000 O   0  0
   22.7960  -14.3320    0.0000 O   0  0
   24.2240  -15.1570    0.0000 O   0  0
   22.7960  -12.6820    0.0000 O   0  0
   24.2240  -11.8570    0.0000 O   0  0
   25.6530  -15.1570    0.0000 O   0  0
   26.3680  -13.9200    0.0000 O   0  0
   23.5100  -13.9200    0.0000 C   0  0  1  0  0  0
   24.2240  -14.3320    0.0000 C   0  0  2  0  0  0
   23.5100  -13.0940    0.0000 C   0  0  2  0  0  0
   24.9390  -13.9200    0.0000 C   0  0  1  0  0  0
   24.2240  -12.6820    0.0000 C   0  0  2  0  0  0
   25.6530  -14.3320    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  8  2  1  6
  9  3  1  6
 10  4  1  1
 12  5  1  1
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  6
M  END
> <Synonyms>
Pectic acid

> <Source_Id>
HMDB03363

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pectic acid

> <Canonical_Smiles>
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
12900

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    0.5660    0.1840    0.0000 P   0  0
    0.9780    0.8980    0.0000 O   0  0
   -0.1490    0.5960    0.0000 O   0  0
    1.2800   -0.2290    0.0000 O   0  0
    1.9940    0.1840    0.0000 P   0  0
    1.5820    0.8980    0.0000 O   0  0
    2.7090    0.5960    0.0000 O   0  0
    3.4240   -0.6410    0.0000 O   0  0
    3.4240    0.1840    0.0000 C   0  0  1  0  0  0
    4.1380    0.5960    0.0000 C   0  0  1  0  0  0
    4.8520    0.1840    0.0000 C   0  0  2  0  0  0
    4.8520   -0.6410    0.0000 C   0  0  1  0  0  0
    4.1380   -1.0540    0.0000 C   0  0  1  0  0  0
    4.1380   -1.8790    0.0000 C   0  0
    3.4240   -2.2910    0.0000 O   0  0
    5.5670   -1.0540    0.0000 O   0  0
    4.1380    1.4210    0.0000 O   0  0
    2.4070   -0.5310    0.0000 O   0  0
    0.1530   -0.5310    0.0000 O   0  0
   -1.6170    0.5190    0.0000 O   0  0
   -0.8630    0.1840    0.0000 C   0  0  1  0  0  0
   -0.9500   -0.6370    0.0000 C   0  0  2  0  0  0
   -1.7570   -0.8080    0.0000 C   0  0  2  0  0  0
   -2.1690   -0.0940    0.0000 C   0  0
   -2.0920   -1.5620    0.0000 O   0  0
   -0.3360   -1.1890    0.0000 O   0  0
   -3.4740   -0.6750    0.0000 C   0  0
   -4.2950   -0.5890    0.0000 N   0  0
   -4.6300    0.1650    0.0000 C   0  0
   -4.1460    0.8320    0.0000 C   0  0
   -3.3250    0.7460    0.0000 C   0  0
   -2.9900   -0.0080    0.0000 N   0  0
   -3.1390   -1.4290    0.0000 O   0  0
   -5.4510    0.2510    0.0000 N   0  0
    5.5670    0.5960    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1 19  1  0
 21  3  1  6
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5 18  1  0
  9  7  1  6
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 17  1  6
 11 12  1  0
 11 35  1  1
 12 13  1  0
 12 16  1  6
 13 14  1  1
 14 15  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  1
 23 24  1  0
 23 25  1  1
 24 32  1  0
 27 28  1  0
 27 32  1  0
 27 33  2  0
 28 29  2  0
 29 30  1  0
 29 34  1  0
 30 31  2  0
 31 32  1  0
M  END
> <Synonyms>
CDP-glucose

> <Source_Id>
HMDB03369

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-glucose

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2O[C@H](OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O

> <MMDid>
12901

> <Molecular_Formula>
C14H23N3O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.055361

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    3.3830   -0.2180    0.0000 O   0  0
    4.0980    0.1950    0.0000 N   0  0
  1  2  2  0
M  END
> <Synonyms>
Nitric oxide
nitric oxide
Nitric Oxide

> <Source_Id>
HMDB03378
NITRIC-OXIDE
DB00435

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Nitric oxide

> <Canonical_Smiles>
N=O

> <MMDid>
12902

> <Molecular_Formula>
HNO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
31.005814

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    3.9850   -0.7140    0.0000 P   0  0
    2.5560   -0.7140    0.0000 P   0  0
    5.4140   -0.7140    0.0000 P   0  0
    3.2700   -1.1270    0.0000 O   0  0
    4.6990   -0.3020    0.0000 O   0  0
    3.5720    0.0000    0.0000 O   0  0
    4.3970   -1.4290    0.0000 O   0  5
    2.1440   -1.4290    0.0000 O   0  0
    1.8420   -0.3020    0.0000 O   0  5
    5.0010   -1.4290    0.0000 O   0  0
    5.8260    0.0000    0.0000 O   0  5
    2.9680    0.0000    0.0000 O   0  5
    6.1280   -1.1270    0.0000 O   0  5
  1  4  1  0
  1  5  1  0
  1  6  2  0
  1  7  1  0
  2  4  1  0
  2  8  2  0
  2  9  1  0
  2 12  1  0
  3  5  1  0
  3 10  2  0
  3 11  1  0
  3 13  1  0
M  CHG  5   7  -1   9  -1  11  -1  12  -1  13  -1
M  END
> <Synonyms>
Triphosphate
Inorganic triphosphate
Inorganic triphosphate
Inorganic triphosphate

> <Source_Id>
HMDB03379
M_pppi_c
M_pppi_m
M_pppi_n

> <Source>
HMDB
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Triphosphate

> <Canonical_Smiles>
[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]

> <MMDid>
12903

> <Molecular_Formula>
O10P3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
252.867691

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   23.6040  -12.0640    0.0000 O   0  0
   20.3040  -10.6350    0.0000 O   0  0
   21.5420   -9.9200    0.0000 O   0  0
   22.7790  -12.0640    0.0000 C   0  0
   22.3670  -11.3500    0.0000 C   0  0
   21.5420  -11.3500    0.0000 C   0  0
   21.1290  -10.6350    0.0000 C   0  0
  1  4  1  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  END
> <Synonyms>
4-Hydroxycrotonic acid

> <Source_Id>
HMDB03381

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxycrotonic acid

> <Canonical_Smiles>
OC\C=C\C(=O)O

> <MMDid>
12904

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   12.0850   -9.0640    0.0000 C   0  0  2  0  0  0
   12.8000   -9.4770    0.0000 C   0  0  2  0  0  0
   12.8000  -10.3020    0.0000 C   0  0  1  0  0  0
   12.0850  -10.7140    0.0000 C   0  0  2  0  0  0
   11.3710  -10.3020    0.0000 C   0  0  2  0  0  0
   11.3710   -9.4770    0.0000 O   0  0
    9.9420   -9.4770    0.0000 C   0  0  2  0  0  0
    9.9420  -10.3020    0.0000 C   0  0  2  0  0  0
    9.2270  -10.7140    0.0000 C   0  0  1  0  0  0
    8.5130  -10.3020    0.0000 C   0  0  2  0  0  0
    8.5130   -9.4770    0.0000 C   0  0  2  0  0  0
    9.2270   -9.0640    0.0000 O   0  0
   13.5140   -9.0640    0.0000 O   0  0
   12.0850   -8.2390    0.0000 C   0  0
   11.3710   -7.8270    0.0000 O   0  0
   13.5140  -10.7140    0.0000 O   0  0
   12.0850  -11.5390    0.0000 O   0  0
   10.6560  -10.7140    0.0000 O   0  0
   10.6560   -9.0640    0.0000 C   0  0
   10.6560   -8.2390    0.0000 O   0  0
    9.2270  -11.5390    0.0000 O   0  0
    7.7980  -10.7140    0.0000 O   0  0
    7.7980   -9.0640    0.0000 O   0  0
   14.2290   -9.4770    0.0000 C   0  0
    7.7980   -8.2390    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 14  1  6
  2  3  1  0
  2 13  1  1
  3  4  1  0
  3 16  1  6
  4  5  1  0
  4 17  1  1
  5  6  1  0
  5 18  1  1
  7  8  1  0
  7 12  1  0
  7 19  1  6
  8  9  1  0
  8 18  1  1
  9 10  1  0
  9 21  1  6
 10 11  1  0
 10 22  1  1
 11 12  1  0
 11 23  1  1
 13 24  1  0
 14 15  1  0
 19 20  1  0
 23 25  1  0
M  END
> <Synonyms>
Amylose

> <Source_Id>
HMDB03403

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Amylose

> <Canonical_Smiles>
CO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
12905

> <Molecular_Formula>
C14H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.147515

$$$$

  SciTegic01210910592D

104112  0  0  1  0            999 V2000
   28.1320  -18.1950    0.0000 O   0  0
   25.2740  -16.5450    0.0000 O   0  0
   25.2740  -13.2450    0.0000 O   0  0
   22.4160  -11.5950    0.0000 O   0  0
   22.4160   -8.2950    0.0000 O   0  0
   25.2740   -6.6450    0.0000 O   0  0
   25.2740   -3.3450    0.0000 O   0  0
   30.9900  -16.5450    0.0000 O   0  0
   27.4180  -20.2580    0.0000 O   0  0
   27.4180  -15.3080    0.0000 O   0  0
   28.1320  -15.7200    0.0000 O   0  0
   27.4180  -14.4830    0.0000 O   0  0
   21.7020  -12.8330    0.0000 O   0  0
   24.5600   -9.5330    0.0000 O   0  0
   25.2740   -9.1200    0.0000 O   0  0
   23.8450   -3.3450    0.0000 O   0  0
   32.4190  -16.5450    0.0000 O   0  0
   28.8460   -2.9330    0.0000 O   0  0
   30.9900  -13.2450    0.0000 O   0  0
   28.1320   -1.6950    0.0000 O   0  0
   25.2740  -18.1950    0.0000 O   0  0
   29.5610  -19.0200    0.0000 O   0  0
   23.8450  -14.0700    0.0000 O   0  0
   23.8450  -10.7700    0.0000 O   0  0
   20.9870   -9.1200    0.0000 O   0  0
   23.8450   -5.8200    0.0000 O   0  0
   26.7030   -4.1700    0.0000 O   0  0
   26.7030   -0.8700    0.0000 O   0  0
   29.5610  -15.7200    0.0000 O   0  0
   27.4180  -16.9580    0.0000 O   0  0
   29.5610  -16.5450    0.0000 O   0  0
   25.9880  -15.3080    0.0000 O   0  0
   23.8450  -13.2450    0.0000 O   0  0
   23.1310  -10.3580    0.0000 O   0  0
   23.8450   -8.2950    0.0000 O   0  0
   24.5600   -5.4080    0.0000 O   0  0
   31.7040  -14.4830    0.0000 O   0  0
   26.7030   -3.3450    0.0000 O   0  0
   28.1320  -19.0200    0.0000 O   0  0
   26.7030  -19.0200    0.0000 N   0  0
   30.9900  -18.1950    0.0000 N   0  0
   23.8450  -15.7200    0.0000 N   0  0
   25.2740  -11.5950    0.0000 N   0  0
   20.9870  -10.7700    0.0000 N   0  0
   22.4160   -6.6450    0.0000 N   0  0
   26.7030   -5.8200    0.0000 N   0  0
   25.2740   -1.6950    0.0000 N   0  0
   29.5610  -14.0700    0.0000 N   0  0
   26.7030  -15.7200    0.0000 C   0  0
   28.1320  -16.5450    0.0000 C   0  0
   26.7030  -14.0700    0.0000 C   0  0
   22.4160  -13.2450    0.0000 C   0  0
   23.8450   -9.1200    0.0000 C   0  0
   25.2740   -8.2950    0.0000 C   0  0
   23.8450   -4.1700    0.0000 C   0  0
   32.4190  -15.7200    0.0000 C   0  0
   28.1320   -3.3450    0.0000 C   0  0
   26.7030  -20.6700    0.0000 C   0  0
   27.4180  -17.7830    0.0000 C   0  0  2  0  0  0
   30.2750  -16.9580    0.0000 C   0  0  2  0  0  0
   25.2740  -15.7200    0.0000 C   0  0  2  0  0  0
   24.5600  -12.8330    0.0000 C   0  0  2  0  0  0
   22.4160  -10.7700    0.0000 C   0  0  2  0  0  0
   23.1310   -7.8830    0.0000 C   0  0  2  0  0  0
   25.2740   -5.8200    0.0000 C   0  0  2  0  0  0
   25.9880   -2.9330    0.0000 C   0  0  2  0  0  0
   30.9900  -14.0700    0.0000 C   0  0  2  0  0  0
   26.7030  -16.5450    0.0000 C   0  0  2  0  0  0
   28.8460  -16.9580    0.0000 C   0  0  2  0  0  0
   25.9880  -14.4830    0.0000 C   0  0  2  0  0  0
   23.1310  -12.8330    0.0000 C   0  0  2  0  0  0
   23.1310   -9.5330    0.0000 C   0  0  2  0  0  0
   24.5600   -7.8830    0.0000 C   0  0  2  0  0  0
   24.5600   -4.5830    0.0000 C   0  0  2  0  0  0
   31.7040  -15.3080    0.0000 C   0  0  2  0  0  0
   27.4180   -2.9330    0.0000 C   0  0  2  0  0  0
   25.9880  -16.9580    0.0000 C   0  0  2  0  0  0
   28.8460  -17.7830    0.0000 C   0  0  2  0  0  0
   25.2740  -14.0700    0.0000 C   0  0  2  0  0  0
   23.1310  -12.0080    0.0000 C   0  0  2  0  0  0
   22.4160   -9.1200    0.0000 C   0  0  2  0  0  0
   24.5600   -7.0580    0.0000 C   0  0  2  0  0  0
   25.2740   -4.1700    0.0000 C   0  0  2  0  0  0
   30.9900  -15.7200    0.0000 C   0  0  2  0  0  0
   27.4180   -2.1080    0.0000 C   0  0  2  0  0  0
   25.9880  -17.7830    0.0000 C   0  0  1  0  0  0
   29.5610  -18.1950    0.0000 C   0  0  1  0  0  0
   24.5600  -14.4830    0.0000 C   0  0  1  0  0  0
   23.8450  -11.5950    0.0000 C   0  0  1  0  0  0
   21.7020   -9.5330    0.0000 C   0  0  1  0  0  0
   23.8450   -6.6450    0.0000 C   0  0  1  0  0  0
   25.9880   -4.5830    0.0000 C   0  0  1  0  0  0
   26.7030   -1.6950    0.0000 C   0  0  1  0  0  0
   30.2750  -15.3080    0.0000 C   0  0  1  0  0  0
   26.7030  -18.1950    0.0000 C   0  0  1  0  0  0
   30.2750  -17.7830    0.0000 C   0  0  1  0  0  0
   24.5600  -15.3080    0.0000 C   0  0  1  0  0  0
   24.5600  -12.0080    0.0000 C   0  0  1  0  0  0
   21.7020  -10.3580    0.0000 C   0  0  1  0  0  0
   23.1310   -7.0580    0.0000 C   0  0  1  0  0  0
   25.9880   -5.4080    0.0000 C   0  0  1  0  0  0
   25.9880   -2.1080    0.0000 C   0  0  1  0  0  0
   30.2750  -14.4830    0.0000 C   0  0  1  0  0  0
   27.4180  -19.4330    0.0000 C   0  0
 59  1  1  1
 78  1  1  6
 61  2  1  1
 77  2  1  6
 62  3  1  6
 79  3  1  6
 63  4  1  1
 80  4  1  1
 64  5  1  1
 81  5  1  6
 65  6  1  6
 82  6  1  6
 66  7  1  1
 83  7  1  1
 60  8  1  1
 84  8  1  1
  9 58  1  0
  9104  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 67 19  1  6
 85 20  1  6
 86 21  1  1
 87 22  1  1
 88 23  1  1
 89 24  1  6
 90 25  1  1
 91 26  1  1
 92 27  1  6
 93 28  1  1
 94 29  1  6
 30 59  1  0
 30 68  1  0
 31 60  1  0
 31 69  1  0
 32 61  1  0
 32 70  1  0
 33 62  1  0
 33 71  1  0
 34 63  1  0
 34 72  1  0
 35 64  1  0
 35 73  1  0
 36 65  1  0
 36 74  1  0
 37 67  1  0
 37 75  1  0
 38 66  1  0
 38 76  1  0
 39104  2  0
 95 40  1  6
 40104  1  0
 96 41  1  6
 97 42  1  6
 98 43  1  1
 99 44  1  6
100 45  1  6
101 46  1  1
102 47  1  6
103 48  1  1
 68 49  1  1
 69 50  1  1
 70 51  1  1
 71 52  1  6
 72 53  1  1
 73 54  1  1
 74 55  1  6
 75 56  1  6
 76 57  1  1
 59 95  1  0
 60 96  1  0
 61 97  1  0
 62 98  1  0
 63 99  1  0
 64100  1  0
 65101  1  0
 66102  1  0
 67103  1  0
 68 77  1  0
 69 78  1  0
 70 79  1  0
 71 80  1  0
 72 81  1  0
 73 82  1  0
 74 83  1  0
 75 84  1  0
 76 85  1  0
 77 86  1  0
 78 87  1  0
 79 88  1  0
 80 89  1  0
 81 90  1  0
 82 91  1  0
 83 92  1  0
 84 94  1  0
 85 93  1  0
 86 95  1  0
 87 96  1  0
 88 97  1  0
 89 98  1  0
 90 99  1  0
 91100  1  0
 92101  1  0
 93102  1  0
 94103  1  0
M  END
> <Synonyms>
Chitosan
D-Lysine

> <Source_Id>
HMDB03404
HMDB03405

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Chitosan

> <Canonical_Smiles>
COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C
@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]8[C@H](O)[C@@H](N)[C@H](O[C@H]9[C@H](O)[C@@H](N)[C@H](O)O[C@@H]9CO)O[C@@H]8CO

> <MMDid>
12906

> <Molecular_Formula>
C56H103N9O39

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1525.635326

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
    6.7100  -12.0440    0.0000 C   0  0
    5.9950  -12.4560    0.0000 C   0  0
    5.9950  -13.2810    0.0000 C   0  0  2  0  0  0
    6.7100  -13.6940    0.0000 C   0  0
    7.4240  -13.2810    0.0000 C   0  0
    7.4240  -12.4560    0.0000 C   0  0  1  0  0  0
    6.3220  -11.3150    0.0000 C   0  0
    7.0970  -11.3150    0.0000 C   0  0
    8.1380  -13.6940    0.0000 C   0  0
    5.2800  -13.6940    0.0000 O   0  0
    8.1380  -12.0440    0.0000 C   0  0
    8.1380  -11.2190    0.0000 C   0  0
    8.8530  -10.8060    0.0000 C   0  0
    8.8530   -9.9810    0.0000 C   0  0
    9.5670  -11.2190    0.0000 C   0  0
    9.5670   -9.5690    0.0000 C   0  0
    9.5670   -8.7440    0.0000 C   0  0
   10.2820   -8.3310    0.0000 C   0  0
   10.2820   -7.5060    0.0000 C   0  0
   10.9960   -8.7440    0.0000 C   0  0
   10.9960   -7.0940    0.0000 C   0  0
   10.9960   -6.2690    0.0000 C   0  0
   11.7110   -5.8560    0.0000 C   0  0
   11.7110   -5.0310    0.0000 C   0  0
   12.4250   -4.6190    0.0000 C   0  0
   10.9960   -4.6190    0.0000 C   0  0
   12.4250   -3.7940    0.0000 C   0  0
   13.1400   -3.3810    0.0000 C   0  0
   13.1400   -2.5560    0.0000 C   0  0
   13.8540   -2.1440    0.0000 C   0  0
   13.8540   -1.3190    0.0000 C   0  0
   14.5690   -0.9060    0.0000 C   0  0
   12.4250   -2.1440    0.0000 C   0  0
   15.2830   -1.3190    0.0000 C   0  0
   14.5690   -0.0810    0.0000 C   0  0
   15.2830    0.3310    0.0000 C   0  0
   14.7530   -1.9510    0.0000 C   0  0
   15.9980   -0.0810    0.0000 C   0  0  2  0  0  0
   15.9980   -0.9060    0.0000 C   0  0
   15.8130   -1.9510    0.0000 C   0  0
   16.7120    0.3310    0.0000 O   0  0
   13.8540    0.3310    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  6
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol
LMPR01070029

> <Source_Id>
HMDB03415
LMPR01070029

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
12907

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   24.9490  -10.9590    0.0000 O   0  0
   24.2350   -8.8970    0.0000 O   0  0
   25.6640   -8.8970    0.0000 O   0  0
   22.8060   -9.7220    0.0000 O   0  0
   27.8070  -10.1340    0.0000 O   0  0
   26.3780  -10.9590    0.0000 O   0  0
   24.9490  -10.1340    0.0000 C   0  0  1  0  0  0
   24.2350   -9.7220    0.0000 C   0  0  1  0  0  0
   25.6640   -9.7220    0.0000 C   0  0  1  0  0  0
   23.5200  -10.1340    0.0000 C   0  0
   27.0930   -9.7220    0.0000 C   0  0
   26.3780  -10.1340    0.0000 C   0  0
  7  1  1  1
  8  2  1  1
  9  3  1  6
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 12  1  0
 11 12  1  0
M  END
> <Synonyms>
D-Tagatose
D-Tagatose
Tagatose

> <Source_Id>
HMDB03418
M_tagat_DASH_D_c
DB04936

> <Source>
HMDB
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
D-Tagatose

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO

> <MMDid>
12908

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   14.3560   -7.6320    0.0000 C   0  0  2  0  0  0
   14.6360   -8.4080    0.0000 C   0  0
   14.8880   -7.0020    0.0000 C   0  0
   15.4490   -8.5540    0.0000 C   0  0
   15.7000   -7.1470    0.0000 C   0  0
   15.9800   -7.9230    0.0000 C   0  0
   13.0120   -8.1180    0.0000 C   0  0  2  0  0  0
   13.2930   -8.8940    0.0000 C   0  0
   13.5440   -7.4870    0.0000 C   0  0  2  0  0  0
   14.1050   -9.0390    0.0000 C   0  0
   11.9200   -7.1970    0.0000 C   0  0  2  0  0  0
   12.2000   -7.9730    0.0000 C   0  0  1  0  0  0
   12.4520   -6.5660    0.0000 C   0  0
   13.2640   -6.7110    0.0000 C   0  0
   11.0950   -7.2240    0.0000 C   0  0
   10.8660   -8.0160    0.0000 C   0  0
   11.5490   -8.4790    0.0000 C   0  0
   11.5600   -6.4540    0.0000 C   0  0
   10.5890   -6.5720    0.0000 O   0  0
   16.7930   -8.0680    0.0000 O   0  0
   14.0760   -6.8570    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  9  1  0
  1 21  1  6
  2  4  2  0
  2 10  1  0
  3  5  2  0
  4  6  1  0
  5  6  1  0
  6 20  2  0
  7  8  1  1
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 14  1  6
 11 12  1  0
 11 13  1  1
 11 15  1  0
 11 18  1  6
 12 17  1  6
 13 14  1  0
 15 16  1  0
 15 19  2  0
 16 17  1  0
M  END
> <Synonyms>
Boldione

> <Source_Id>
HMDB03422

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Boldione

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O

> <MMDid>
12909

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   11.4040  -12.3100    0.0000 S   0  0
   17.6490  -14.2770    0.0000 O   0  0
   19.9210  -13.2940    0.0000 O   0  0
   17.1760  -12.1460    0.0000 O   0  0
   14.3370  -11.8180    0.0000 O   0  0
   16.3240  -13.2940    0.0000 N   0  0
   13.4860  -12.9660    0.0000 N   0  0
   18.5010  -13.1300    0.0000 C   0  0
   17.7440  -13.4570    0.0000 C   0  0
   12.0660  -12.8020    0.0000 C   0  0
   19.2580  -12.8020    0.0000 C   0  0
   12.8230  -12.4740    0.0000 C   0  0
   15.6620  -12.8020    0.0000 C   0  0
   14.9050  -13.1300    0.0000 C   0  0
   18.1730  -12.3720    0.0000 C   0  0
   18.8290  -13.8870    0.0000 C   0  0
   17.0820  -12.9660    0.0000 C   0  0
   14.2430  -12.6380    0.0000 C   0  0
  1 10  1  0
  2  9  1  0
  3 11  1  0
  4 17  2  0
  5 18  2  0
  6 13  1  0
  6 17  1  0
  7 12  1  0
  7 18  1  0
  8  9  1  0
  8 11  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 10 12  1  0
 13 14  1  0
 14 18  1  0
M  END
> <Synonyms>
Pantetheine
pantetheine

> <Source_Id>
HMDB03426
CPD-511

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Pantetheine

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
12910

> <Molecular_Formula>
C11H22N2O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.130029

$$$$

  SciTegic01210910592D

 91102  0  0  1  0            999 V2000
   43.4550  -19.9260    0.0000 P   0  0
   42.6650  -20.1640    0.0000 O   0  0
   44.0560  -20.4910    0.0000 O   0  0
   43.9960  -19.3120    0.0000 O   0  0
   45.1500  -17.9290    0.0000 O   0  0
   45.4740  -21.6240    0.0000 O   0  0
   45.9430  -19.4920    0.0000 O   0  0
   43.2110  -19.1100    0.0000 O   0  0
   39.6970  -20.3520    0.0000 O   0  0
   25.3170  -20.7170    0.0000 O   0  0
   38.5880  -22.2240    0.0000 O   0  0
   29.2280  -25.8810    0.0000 O   0  0
   26.5010  -17.1460    0.0000 O   0  0
   24.8110  -25.3630    0.0000 O   0  0
   34.8240  -22.2550    0.0000 O   0  0
   40.6730  -19.2720    0.0000 N   0  0
   23.8940  -20.8400    0.0000 N   0  0
   38.7330  -23.6460    0.0000 N   0  0
   30.0700  -27.0350    0.0000 N   0  0
   28.0050  -17.0030    0.0000 N   0  0
   25.8170  -26.4850    0.0000 N   0  0
   36.3710  -23.2990    0.0000 N   0  0
   46.9600  -20.5540    0.0000 N   0  0
   26.9770  -20.3930    0.0000 N   0  0
   38.3130  -22.3460    0.0000 N   0  0
   28.1840  -24.5880    0.0000 N   0  0
   34.6040  -23.3940    0.0000 N   0  0
   48.0220  -21.3620    0.0000 N   0  0
   42.0640  -19.5990    0.0000 C   0  0
   41.2740  -19.8370    0.0000 C   0  0
   38.4920  -19.1820    0.0000 C   0  0
   44.7020  -18.7250    0.0000 C   0  0
   25.2860  -19.0320    0.0000 C   0  0
   36.6900  -22.8480    0.0000 C   0  0
   27.8280  -26.7310    0.0000 C   0  0
   39.2820  -18.9440    0.0000 C   0  0
   24.4930  -19.4800    0.0000 C   0  0
   37.3220  -23.0710    0.0000 C   0  0
   28.6760  -27.1680    0.0000 C   0  0
   27.3300  -18.3020    0.0000 C   0  0
   26.3020  -25.0960    0.0000 C   0  0
   36.1760  -21.6650    0.0000 C   0  0
   42.2020  -18.7380    0.0000 C   0  0
   26.3070  -18.3500    0.0000 C   0  0
   28.0860  -19.1260    0.0000 C   0  0
   37.9230  -21.9400    0.0000 C   0  0
   26.7540  -26.1840    0.0000 C   0  0
   36.7270  -23.9450    0.0000 C   0  0
   35.9840  -24.7500    0.0000 C   0  0
   34.0490  -20.1030    0.0000 C   0  0
   27.6530  -20.3090    0.0000 C   0  0
   48.6020  -18.0760    0.0000 C   0  0
   49.9700  -19.1170    0.0000 C   0  0
   26.7790  -19.0720    0.0000 C   0  0  2  0  0  0
   27.3580  -19.6610    0.0000 C   0  0  2  0  0  0
   37.4940  -21.2920    0.0000 C   0  0  2  0  0  0
   27.1360  -25.4140    0.0000 C   0  0  1  0  0  0
   35.8490  -23.8760    0.0000 C   0  0
   46.1810  -20.2820    0.0000 C   0  0
   45.1180  -19.4740    0.0000 C   0  0  1  0  0  0
   45.5030  -20.7530    0.0000 C   0  0
   44.8460  -20.2530    0.0000 C   0  0
   37.0310  -21.9740    0.0000 C   0  0  2  0  0  0
   26.0410  -19.4410    0.0000 C   0  0  1  0  0  0
   35.8940  -23.0520    0.0000 C   0  0  1  0  0  0
   27.8220  -25.8720    0.0000 C   0  0  1  0  0  0
   39.8830  -19.5090    0.0000 C   0  0
   24.5700  -20.3680    0.0000 C   0  0
   38.2500  -22.9770    0.0000 C   0  0
   29.3160  -26.7020    0.0000 C   0  0
   27.3160  -17.6160    0.0000 C   0  0
   25.6780  -25.5770    0.0000 C   0  0
   35.8240  -22.3520    0.0000 C   0  0
   37.5370  -22.6260    0.0000 C   0  0
   26.1630  -20.2570    0.0000 C   0  0
   35.1250  -22.7540    0.0000 C   0  0
   28.4700  -25.3620    0.0000 C   0  0
   38.2860  -21.5210    0.0000 C   0  0
   27.3600  -24.6200    0.0000 C   0  0
   35.0510  -24.0870    0.0000 C   0  0
   34.6560  -20.7080    0.0000 C   0  0
   26.6460  -20.4270    0.0000 C   0  0
   30.1850  -15.4930    0.0000 C   0  0
   47.6380  -20.0840    0.0000 C   0  0
   48.2940  -20.5830    0.0000 C   0  0
   48.5020  -18.9460    0.0000 C   0  0
   49.1590  -19.4460    0.0000 C   0  0
   47.1980  -21.3440    0.0000 C   0  0
   47.7420  -19.2650    0.0000 C   0  0
   49.0550  -20.2640    0.0000 C   0  0
   33.6490  -17.0120    0.0000 Co  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  8  2  0
  2 29  1  0
  3 62  1  0
  5 32  1  0
  6 61  1  0
  7 59  1  0
  7 60  1  0
  9 67  2  0
 10 68  2  0
 11 69  2  0
 12 70  2  0
 13 71  2  0
 14 72  2  0
 15 73  2  0
 16 30  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 59  1  0
 23 84  1  0
 23 88  1  0
 24 55  1  0
 24 75  2  0
 24 91  1  0
 25 74  2  0
 25 78  1  0
 25 91  1  0
 26 77  2  0
 26 79  1  0
 26 91  1  0
 27 76  2  0
 27 80  1  0
 27 91  1  0
 28 85  1  0
 28 88  2  0
 28 91  1  0
 29 30  1  0
 29 43  1  0
 31 36  1  0
 31 56  1  0
 60 32  1  6
 33 37  1  0
 64 33  1  1
 34 38  1  0
 65 34  1  1
 35 39  1  0
 66 35  1  1
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 54 40  1  6
 40 71  1  0
 57 41  1  6
 41 72  1  0
 63 42  1  6
 42 73  1  0
 54 44  1  1
 55 45  1  1
 56 46  1  6
 57 47  1  1
 48 58  1  0
 49 58  1  0
 50 81  1  0
 51 82  1  0
 52 86  1  0
 53 87  1  0
 54 55  1  0
 54 64  1  0
 55 74  1  6
 56 63  1  0
 56 78  1  1
 57 66  1  0
 57 79  1  0
 58 65  1  0
 58 80  1  0
 59 61  1  0
 60 62  1  0
 61 62  1  0
 63 74  1  0
 64 75  1  0
 65 76  1  0
 66 77  1  0
 75 82  1  0
 76 81  1  0
 77 83  1  0
 78 81  2  0
 79 82  2  0
 80 83  2  0
 84 85  1  0
 84 89  2  0
 85 90  2  0
 86 87  2  0
 86 89  1  0
 87 90  1  0
M  END
> <Synonyms>
Cob(I)alamin

> <Source_Id>
HMDB03429

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cob(I)alamin

> <Canonical_Smiles>
CC1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3=N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co]468N%10=CN(C%11O[C@@H](CO)C(OP(=O)(O)O1)C%11O)c%12cc(C)c(C)cc%10%12)[C@@](C)(CC(=O
)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
12911

> <Molecular_Formula>
C62H88CoN13O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1328.5643342

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
   26.3830   -8.2190    0.0000 O   0  0
   24.9540   -9.8690    0.0000 N   0  0
   25.7150  -11.1790    0.0000 N   0  0
   26.7950  -11.9640    0.0000 N   0  0
   25.6680   -9.4570    0.0000 C   0  0  2  0  0  0
   25.6680   -8.6320    0.0000 C   0  0
   26.3830   -9.8690    0.0000 C   0  0
   26.3830  -10.6940    0.0000 C   0  0
   25.9700  -11.9640    0.0000 C   0  0
   27.0500  -11.1790    0.0000 C   0  0
  1  6  1  0
  5  2  1  6
  3  8  1  0
  3  9  1  0
  4  9  2  0
  4 10  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8 10  2  0
M  END
> <Synonyms>
L-Histidinol

> <Source_Id>
HMDB03431

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Histidinol

> <Canonical_Smiles>
N[C@H](CO)Cc1cnc[nH]1

> <MMDid>
12912

> <Molecular_Formula>
C6H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.090212

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
   17.5640  -14.6290    0.0000 O   0  0
   18.2790  -15.8670    0.0000 O   0  0
   13.2780  -17.1040    0.0000 C   0  0  1  0  0  0
   13.2780  -16.2790    0.0000 C   0  0  2  0  0  0
   13.9920  -15.8670    0.0000 C   0  0  1  0  0  0
   14.7070  -16.2790    0.0000 C   0  0  1  0  0  0
   12.4930  -17.3590    0.0000 C   0  0  2  0  0  0
   13.9920  -17.5170    0.0000 C   0  0
   15.4210  -15.8670    0.0000 C   0  0  2  0  0  0
   12.4930  -16.0240    0.0000 C   0  0
   14.7070  -17.1040    0.0000 C   0  0
   12.0080  -16.6920    0.0000 C   0  0
   13.9920  -15.0420    0.0000 C   0  0
   12.2380  -18.1440    0.0000 C   0  0  1  0  0  0
   13.1910  -17.9250    0.0000 C   0  0
   15.4210  -15.0420    0.0000 C   0  0
   16.1360  -16.2790    0.0000 C   0  0
   14.7070  -14.6290    0.0000 C   0  0
   15.4210  -16.6920    0.0000 C   0  0
   16.1360  -14.6290    0.0000 C   0  0
   16.8500  -15.8670    0.0000 C   0  0
   11.4310  -18.3150    0.0000 C   0  0
   16.8500  -15.0420    0.0000 C   0  0  2  0  0  0
   12.7900  -18.7570    0.0000 C   0  0
   11.1760  -19.1000    0.0000 C   0  0
   10.3690  -19.2710    0.0000 C   0  0
   10.1140  -20.0560    0.0000 C   0  0
   18.2790  -15.0420    0.0000 C   0  0
   18.9930  -14.6290    0.0000 C   0  0
   10.6660  -20.6690    0.0000 C   0  0
    9.3070  -20.2280    0.0000 C   0  0
   19.7080  -15.0420    0.0000 C   0  0
   20.4220  -14.6290    0.0000 C   0  0
   21.1370  -15.0420    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
CE(5:0)

> <Source_Id>
HMDB03442

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(5:0)

> <Canonical_Smiles>
CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
12913

> <Molecular_Formula>
C32H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.41238

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   -4.2870   -5.3670    0.0000 C   0  0
   -5.0010   -5.7800    0.0000 C   0  0
   -5.0010   -6.6050    0.0000 C   0  0
   -4.2870   -7.0170    0.0000 C   0  0
   -3.5720   -6.6050    0.0000 C   0  0
   -3.5720   -5.7800    0.0000 C   0  0
   -4.6740   -4.6390    0.0000 C   0  0
   -3.9000   -4.6390    0.0000 C   0  0
   -2.8580   -7.0170    0.0000 C   0  0
   -5.7160   -7.0170    0.0000 O   0  0
   -2.8580   -5.3670    0.0000 C   0  0
   -2.8580   -4.5420    0.0000 C   0  0
   -2.1430   -4.1300    0.0000 C   0  0
   -2.1430   -3.3050    0.0000 C   0  0
   -1.4290   -4.5420    0.0000 C   0  0
   -1.4290   -2.8920    0.0000 C   0  0
   -1.4290   -2.0670    0.0000 C   0  0
   -0.7140   -1.6550    0.0000 C   0  0
   -0.7140   -0.8300    0.0000 C   0  0
    0.0000   -2.0670    0.0000 C   0  0
    0.0000   -0.4170    0.0000 C   0  0
    0.0000    0.4080    0.0000 C   0  0
    0.7140    0.8200    0.0000 C   0  0
    0.7140    1.6450    0.0000 C   0  0
    1.4290    2.0580    0.0000 C   0  0
    0.0000    2.0580    0.0000 C   0  0
    1.4290    2.8830    0.0000 C   0  0
    2.1430    3.2950    0.0000 C   0  0
    2.1430    4.1200    0.0000 C   0  0
    2.8580    4.5330    0.0000 C   0  0
    2.8580    5.3580    0.0000 C   0  0
    3.5720    5.7700    0.0000 C   0  0
    1.4290    4.5330    0.0000 C   0  0
    4.2870    5.3580    0.0000 C   0  0
    3.5720    6.5950    0.0000 C   0  0
    4.2870    7.0080    0.0000 C   0  0
    3.7560    4.7260    0.0000 C   0  0
    5.0010    6.5950    0.0000 C   0  0
    5.0010    5.7700    0.0000 C   0  0
    4.8170    4.7260    0.0000 C   0  0
    5.7160    7.0080    0.0000 O   0  0
    2.8580    7.0080    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  1  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  2  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  2  0
M  END
> <Synonyms>
3-hydroxy-b,e-Caroten-3'-one

> <Source_Id>
HMDB03448

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-hydroxy-b,e-Caroten-3'-one

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C)\C=C\C=C(/C)\C=C\C2C(=CC(=O)CC2(C)C)C

> <MMDid>
12914

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
   14.8470   -8.4910    0.0000 C   0  0
   14.1320   -8.9040    0.0000 C   0  0
   14.1320   -9.7280    0.0000 C   0  0
   14.8470  -10.1410    0.0000 C   0  0
   15.5610   -9.7280    0.0000 C   0  0
   15.5610   -8.9040    0.0000 C   0  0  1  0  0  0
   14.4600   -7.7620    0.0000 C   0  0
   15.2340   -7.7620    0.0000 C   0  0
   16.2760  -10.1410    0.0000 C   0  0
   13.4180  -10.1410    0.0000 O   0  0
   16.2760   -8.4910    0.0000 C   0  0
   16.2760   -7.6660    0.0000 C   0  0
   16.9900   -7.2540    0.0000 C   0  0
   16.9900   -6.4280    0.0000 C   0  0
   17.7050   -7.6660    0.0000 C   0  0
   17.7050   -6.0160    0.0000 C   0  0
   17.7050   -5.1910    0.0000 C   0  0
   18.4190   -4.7780    0.0000 C   0  0
   18.4190   -3.9540    0.0000 C   0  0
   19.1340   -5.1910    0.0000 C   0  0
   19.1340   -3.5410    0.0000 C   0  0
   19.1340   -2.7160    0.0000 C   0  0
   19.8480   -2.3040    0.0000 C   0  0
   20.5630   -2.7160    0.0000 C   0  0
   20.5630   -3.5410    0.0000 C   0  0
   21.2770   -2.3040    0.0000 C   0  0
   21.2770   -3.9540    0.0000 C   0  0
   21.2770   -4.7780    0.0000 C   0  0
   21.9920   -5.1910    0.0000 C   0  0
   21.9920   -6.0160    0.0000 C   0  0
   22.7060   -6.4280    0.0000 C   0  0
   22.7060   -7.2540    0.0000 C   0  0
   22.7060   -4.7780    0.0000 C   0  0
   21.9920   -7.6660    0.0000 C   0  0
   23.4210   -7.6660    0.0000 C   0  0
   23.4210   -8.4910    0.0000 C   0  0
   21.7100   -6.8910    0.0000 C   0  0
   22.7060   -8.9040    0.0000 C   0  0  2  0  0  0
   21.9920   -8.4910    0.0000 C   0  0
   21.1790   -7.8090    0.0000 C   0  0
   22.7060   -9.7280    0.0000 O   0  0
   24.1350   -7.2540    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 33  1  0
 30 31  2  0
 31 32  1  0
 32 34  1  0
 32 35  2  0
 34 37  1  0
 34 39  1  0
 34 40  1  0
 35 36  1  0
 35 42  1  0
 36 38  1  0
 38 39  1  0
 38 41  1  1
M  END
> <Synonyms>
(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol

> <Source_Id>
HMDB03451

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol

> <Canonical_Smiles>
C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H]1C(=CC(O)CC1(C)C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
12915

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 92103  0  0  1  0            999 V2000
    9.7830  -14.7980    0.0000 Co  0  3
    6.4700  -14.4310    0.0000 N   0  0
    7.9000  -13.7860    0.0000 N   0  0
    7.0910  -16.3150    0.0000 N   0  0
    8.9000  -15.5000    0.0000 N   0  0
   18.0990  -14.3400    0.0000 N   0  0
    6.4660  -13.6060    0.0000 C   0  0  1  0  0  0
    5.6860  -14.6890    0.0000 C   0  0
    7.4120  -13.1210    0.0000 C   0  0
    8.6840  -13.5270    0.0000 C   0  0
    6.2710  -16.4050    0.0000 C   0  0
    7.4300  -17.0670    0.0000 C   0  0
    9.6130  -15.0840    0.0000 C   0  0
    9.0750  -16.3060    0.0000 C   0  0
   17.4770  -14.8290    0.0000 C   0  0
   18.0150  -13.6070    0.0000 C   0  0
    5.6800  -13.3540    0.0000 C   0  0  2  0  0  0
    6.3980  -12.7840    0.0000 C   0  0
    5.1980  -14.0240    0.0000 C   0  0  2  0  0  0
    5.6900  -15.5140    0.0000 C   0  0
    7.8940  -12.4510    0.0000 C   0  0  1  0  0  0
    8.6800  -12.7020    0.0000 C   0  0  1  0  0  0
    9.4380  -14.2780    0.0000 C   0  0
    6.1030  -17.2120    0.0000 C   0  0  2  0  0  0
    6.8200  -17.6220    0.0000 C   0  0  2  0  0  0
    8.2500  -16.9770    0.0000 C   0  0
   10.2280  -15.6330    0.0000 C   0  0  2  0  0  0
    9.8960  -16.3880    0.0000 C   0  0
   16.8620  -14.2790    0.0000 C   0  0
   18.2610  -14.5700    0.0000 C   0  0
   17.2850  -13.5970    0.0000 N   0  0
    6.0120  -12.5990    0.0000 C   0  0
    4.9640  -12.9450    0.0000 C   0  0
    4.3730  -14.0280    0.0000 C   0  0
    4.9000  -15.7510    0.0000 C   0  0
    7.6360  -11.6680    0.0000 C   0  0
    9.3450  -12.2140    0.0000 C   0  0
    8.5470  -11.8880    0.0000 C   0  0
   10.1610  -13.8810    0.0000 C   0  0
    5.3180  -16.9610    0.0000 C   0  0
    5.7710  -17.9680    0.0000 C   0  0
    6.9100  -18.4420    0.0000 C   0  0
   11.0340  -15.4580    0.0000 C   0  0
    9.7280  -17.1960    0.0000 C   0  0
   10.6820  -16.6400    0.0000 C   0  0
   17.0300  -13.4720    0.0000 C   0  0
   18.4290  -13.7620    0.0000 C   0  0
   16.7780  -12.8120    0.0000 C   0  0  2  0  0  0
    5.5240  -11.9340    0.0000 C   0  0
    3.9570  -13.3150    0.0000 C   0  0
    6.8280  -11.5000    0.0000 C   0  0
   10.1000  -12.5460    0.0000 C   0  0
    4.7070  -17.5160    0.0000 C   0  0
    6.2450  -18.9300    0.0000 C   0  0
   11.5890  -16.0680    0.0000 C   0  0
   17.8130  -13.2130    0.0000 C   0  0
   19.2120  -13.5040    0.0000 C   0  0
   15.9570  -12.7290    0.0000 C   0  0  1  0  0  0
   17.1100  -12.0560    0.0000 O   0  0
    4.7040  -12.0240    0.0000 N   0  0
    5.8560  -11.1790    0.0000 O   0  0
    3.1320  -13.3190    0.0000 C   0  0
    6.2790  -12.1150    0.0000 N   0  0
    6.5690  -10.7160    0.0000 O   0  0
   10.7660  -12.0580    0.0000 C   0  0
    4.8820  -18.3220    0.0000 N   0  0
    3.9210  -17.2650    0.0000 O   0  0
    6.3350  -19.7500    0.0000 C   0  0
   12.3960  -15.8930    0.0000 C   0  0
   17.9810  -12.4050    0.0000 C   0  0
   15.7820  -11.9230    0.0000 C   0  0  1  0  0  0
   15.4080  -13.3450    0.0000 O   0  0
   16.4940  -11.5070    0.0000 C   0  0  1  0  0  0
    2.7230  -14.0350    0.0000 N   0  0
    2.7170  -12.6060    0.0000 O   0  0
   11.5210  -12.3910    0.0000 N   0  0
   10.6760  -11.2380    0.0000 O   0  0
    7.0900  -20.0820    0.0000 N   0  0
    5.6690  -20.2380    0.0000 O   0  0
   12.6470  -15.1070    0.0000 N   0  0
   12.9500  -16.5040    0.0000 O   0  0
   15.0270  -11.5910    0.0000 O   0  0
   16.5770  -10.6860    0.0000 C   0  0
   12.1860  -11.9030    0.0000 C   0  0
   14.3620  -12.0790    0.0000 P   0  0
   15.9070  -10.2040    0.0000 O   0  0
   12.9410  -12.2350    0.0000 C   0  0  2  0  0  0
   13.6060  -11.7470    0.0000 O   0  0
   14.4730  -11.2610    0.0000 O   0  0
   14.0760  -11.3050    0.0000 O   0  0
   13.0310  -13.0550    0.0000 C   0  0
   10.3950  -15.3490    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1 92  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7  9  1  6
  7 17  1  0
  7 18  1  1
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 20  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 23  1  0
 13 27  1  0
 14 26  2  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 19  1  0
 17 32  1  6
 17 33  1  1
 19 34  1  1
 20 35  1  0
 21 22  1  0
 21 36  1  6
 22 37  1  1
 22 38  1  6
 23 39  1  0
 24 25  1  0
 24 40  1  6
 24 41  1  1
 25 42  1  1
 27 28  1  0
 27 43  1  1
 28 44  1  0
 28 45  1  0
 29 31  1  0
 29 46  1  0
 30 47  2  0
 48 31  1  6
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 56  1  0
 47 57  1  0
 48 58  1  0
 48 59  1  0
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  6
 59 73  1  0
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 73  1  0
 71 82  1  6
 73 83  1  1
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 88  1  0
 87 91  1  6
M  CHG  1   1   1
M  END
> <Synonyms>
Aquacobalamin

> <Source_Id>
HMDB03458

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Aquacobalamin

> <Canonical_Smiles>
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co+]468(O)N%10=CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)(O)O1)[C@H]%11O)c%12cc(C)c(C)cc%
10%12)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
12916

> <Molecular_Formula>
C62H90CoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1346.5754482

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   26.1870  -10.2660    0.0000 O   0  0
   26.9020  -11.5030    0.0000 O   0  0
   21.9000  -11.0910    0.0000 N   0  0
   22.6150  -12.3280    0.0000 N   0  0
   23.3290  -11.0910    0.0000 N   0  0
   24.0440  -11.5030    0.0000 C   0  0
   24.7580  -11.0910    0.0000 C   0  0
   25.4720  -11.5030    0.0000 C   0  0
   22.6150  -11.5030    0.0000 C   0  0
   26.1870  -11.0910    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  9  1  0
  4  9  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
M  END
> <Synonyms>
4-Guanidinobutanoic acid

> <Source_Id>
HMDB03464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Guanidinobutanoic acid

> <Canonical_Smiles>
NC(=NCCCC(=O)O)N

> <MMDid>
12917

> <Molecular_Formula>
C5H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.085127

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
   -0.0350    1.5870    0.0000 O   0  0
   -0.0350    0.7620    0.0000 C   0  0
    0.6800    0.3490    0.0000 C   0  0
    0.6800   -0.4760    0.0000 C   0  0
   -0.0350   -0.8880    0.0000 C   0  0
   -0.7490   -0.4760    0.0000 C   0  0
   -0.7490    0.3490    0.0000 C   0  0
   -1.4640    0.7620    0.0000 O   0  0
   -1.4640    1.5870    0.0000 P   0  0
   -0.6390    1.5870    0.0000 O   0  0
   -2.2890    1.5870    0.0000 O   0  0
   -1.4640    2.4120    0.0000 O   0  0
   -1.4640   -0.8880    0.0000 O   0  0
   -2.1780   -0.4760    0.0000 P   0  0
   -1.7660    0.2390    0.0000 O   0  0
   -2.5910   -1.1900    0.0000 O   0  0
   -2.8930   -0.0630    0.0000 O   0  0
   -0.0350   -1.7130    0.0000 O   0  0
   -0.7490   -2.1260    0.0000 P   0  0
   -1.1620   -1.4110    0.0000 O   0  0
   -0.3370   -2.8400    0.0000 O   0  0
   -1.4640   -2.5380    0.0000 O   0  0
    1.3940   -0.8880    0.0000 O   0  0
    1.3940   -1.7130    0.0000 P   0  0
    0.5690   -1.7130    0.0000 O   0  0
    2.2190   -1.7130    0.0000 O   0  0
    1.3940   -2.5380    0.0000 O   0  0
    1.3940    0.7620    0.0000 O   0  0
    2.1080    0.3490    0.0000 P   0  0
    1.6960   -0.3650    0.0000 O   0  0
    2.5210    1.0640    0.0000 O   0  0
    2.8230   -0.0630    0.0000 O   0  0
    0.6800    1.9990    0.0000 P   0  0
    1.0920    1.2850    0.0000 O   0  0
    0.2670    2.7140    0.0000 O   0  0
    1.3940    2.4120    0.0000 O   0  0
  1  2  1  0
  1 33  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 28  1  0
  4  5  1  0
  4 23  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
M  END
> <Synonyms>
Myo-Inositol hexakisphosphate

> <Source_Id>
HMDB03502

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Myo-Inositol hexakisphosphate

> <Canonical_Smiles>
OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
12918

> <Molecular_Formula>
C6H18O24P6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.861382

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   20.2640  -14.0050    0.0000 P   0  0
   21.6930  -14.0050    0.0000 P   0  0
   17.3670  -13.9280    0.0000 O   0  0
   18.6470  -12.2200    0.0000 O   0  0
   19.5500  -13.5930    0.0000 O   0  0
   20.9780  -14.4180    0.0000 O   0  0
   20.6760  -13.2910    0.0000 O   0  0
   19.8510  -14.7200    0.0000 O   0  0
   13.2680  -12.9750    0.0000 O   0  0
   22.1050  -14.7200    0.0000 O   0  0
   22.4070  -13.5930    0.0000 O   0  0
   21.2800  -13.2910    0.0000 O   0  0
   15.9940  -13.4020    0.0000 N   0  0
   14.7750  -13.9440    0.0000 N   0  0
   15.5280  -11.9680    0.0000 N   0  0
   14.1070  -11.8190    0.0000 N   0  0
   18.0340  -12.7720    0.0000 C   0  0  2  0  0  0
   16.8150  -13.3150    0.0000 C   0  0  1  0  0  0
   18.1200  -13.5930    0.0000 C   0  0  1  0  0  0
   17.2270  -12.6010    0.0000 C   0  0
   18.8350  -14.0050    0.0000 C   0  0
   15.4420  -12.7880    0.0000 C   0  0
   15.5820  -14.1160    0.0000 C   0  0
   14.6890  -13.1240    0.0000 C   0  0
   14.0210  -12.6390    0.0000 C   0  0
   14.8610  -11.4830    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  2  6  1  0
  2 10  1  0
  2 11  1  0
  2 12  2  0
  3 18  1  0
  3 19  1  0
 17  4  1  6
  5 21  1  0
  9 25  2  0
 18 13  1  1
 13 22  1  0
 13 23  1  0
 14 23  2  0
 14 24  1  0
 15 22  1  0
 15 26  1  0
 16 25  1  0
 16 26  2  0
 17 19  1  0
 17 20  1  0
 18 20  1  0
 19 21  1  1
 22 24  2  0
 24 25  1  0
M  END
> <Synonyms>
dIDP
2'-Deoxyinosine

> <Source_Id>
HMDB03536
DB02380

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
dIDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)N=CNc23

> <MMDid>
12919

> <Molecular_Formula>
C10H14N4O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.01852

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
   21.4180  -15.4140    0.0000 P   0  0
   22.8470  -15.4140    0.0000 P   0  0
   24.2760  -15.4140    0.0000 P   0  0
   18.5210  -15.3370    0.0000 O   0  0
   19.8020  -13.6290    0.0000 O   0  0
   20.7040  -15.0020    0.0000 O   0  0
   22.1330  -15.8270    0.0000 O   0  0
   21.8310  -14.7000    0.0000 O   0  0
   21.0060  -16.1290    0.0000 O   0  0
   14.4220  -14.3840    0.0000 O   0  0
   23.5620  -15.0020    0.0000 O   0  0
   23.2600  -16.1290    0.0000 O   0  0
   22.4350  -14.7000    0.0000 O   0  0
   24.6890  -14.7000    0.0000 O   0  0
   24.9910  -15.8270    0.0000 O   0  0
   23.8640  -16.1290    0.0000 O   0  0
   17.1490  -14.8100    0.0000 N   0  0
   15.9290  -15.3540    0.0000 N   0  0
   16.6830  -13.3770    0.0000 N   0  0
   15.2620  -13.2280    0.0000 N   0  0
   19.1890  -14.1810    0.0000 C   0  0  2  0  0  0
   17.9690  -14.7240    0.0000 C   0  0  1  0  0  0
   19.2750  -15.0020    0.0000 C   0  0  1  0  0  0
   18.3820  -14.0100    0.0000 C   0  0
   19.9900  -15.4140    0.0000 C   0  0
   16.5970  -14.1970    0.0000 C   0  0
   16.7360  -15.5250    0.0000 C   0  0
   15.8430  -14.5330    0.0000 C   0  0
   15.1760  -14.0480    0.0000 C   0  0
   16.0160  -12.8920    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  2  0
  2  7  1  0
  2 11  1  0
  2 12  1  0
  2 13  2  0
  3 11  1  0
  3 14  1  0
  3 15  1  0
  3 16  2  0
  4 22  1  0
  4 23  1  0
 21  5  1  6
  6 25  1  0
 10 29  2  0
 22 17  1  1
 17 26  1  0
 17 27  1  0
 18 27  2  0
 18 28  1  0
 19 26  1  0
 19 30  1  0
 20 29  1  0
 20 30  2  0
 21 23  1  0
 21 24  1  0
 22 24  1  0
 23 25  1  1
 26 28  2  0
 28 29  1  0
M  END
> <Synonyms>
2'-Deoxyinosine triphosphate

> <Source_Id>
HMDB03537

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2'-Deoxyinosine triphosphate

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)N=CNc23

> <MMDid>
12920

> <Molecular_Formula>
C10H15N4O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.984852

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    3.5500   -0.7460    0.0000 C   0  0  2  0  0  0
    2.7260   -0.7460    0.0000 C   0  0  2  0  0  0
    2.4710    0.0390    0.0000 O   0  0
    3.1380    0.5240    0.0000 C   0  0  1  0  0  0
    3.8050    0.0390    0.0000 C   0  0  1  0  0  0
    2.6980   -3.3920    0.0000 C   0  0  1  0  0  0
    2.3550   -4.1430    0.0000 C   0  0  1  0  0  0
    1.5360   -4.0480    0.0000 C   0  0  2  0  0  0
    1.3720   -3.2390    0.0000 O   0  0
    2.0910   -2.8340    0.0000 C   0  0  2  0  0  0
    1.2040   -6.6740    0.0000 C   0  0  1  0  0  0
    0.7770   -7.3800    0.0000 C   0  0  1  0  0  0
   -0.0260   -7.1920    0.0000 C   0  0  2  0  0  0
   -0.0950   -6.3690    0.0000 O   0  0
    0.6650   -6.0500    0.0000 C   0  0  2  0  0  0
    1.7720   -2.0740    0.0000 C   0  0
    2.7600   -4.8610    0.0000 O   0  0
    0.4350   -5.2570    0.0000 C   0  0
    1.0970   -8.1400    0.0000 O   0  0
    2.7330    1.2430    0.0000 C   0  0
    4.0350   -1.4130    0.0000 O   0  0
    2.5760   -2.1670    0.0000 C   0  0
    2.2410   -1.4130    0.0000 O   0  0
    4.5900    0.2940    0.0000 O   0  0
    3.5430    1.2430    0.0000 O   0  0
    1.2240   -5.4420    0.0000 O   0  0
    0.9770   -4.6550    0.0000 C   0  0
    2.0270   -6.6050    0.0000 O   0  0
   -0.6510   -7.7300    0.0000 C   0  0
    3.5070   -3.2300    0.0000 O   0  0
    3.1530    1.9530    0.0000 O   0  0
    0.9530   -1.9700    0.0000 O   0  0
   -0.3660   -5.0610    0.0000 O   0  0
   -1.4300   -7.4590    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1 21  1  6
  2  3  1  0
  2 23  1  1
  3  4  1  0
  4  5  1  0
  4 20  1  6
  4 25  1  1
  5 24  1  1
  6  7  1  0
  6 10  1  0
  6 30  1  1
  7  8  1  0
  7 17  1  6
  8  9  1  0
  8 27  1  1
  9 10  1  0
 10 16  1  6
 10 22  1  1
 11 12  1  0
 11 15  1  0
 11 28  1  1
 12 13  1  0
 12 19  1  6
 13 14  1  0
 13 29  1  1
 14 15  1  0
 15 18  1  6
 15 26  1  1
 16 32  1  0
 18 33  1  0
 20 31  1  0
 22 23  1  0
 26 27  1  0
 29 34  1  0
M  END
> <Synonyms>
Levan

> <Source_Id>
HMDB03539

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Levan

> <Canonical_Smiles>
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(CO[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <MMDid>
12921

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   23.7420  -20.1640    0.0000 O   0  0
   27.2190  -23.4780    0.0000 O   0  0
   24.1550  -19.4490    0.0000 C   0  0
   27.0130  -19.4490    0.0000 C   0  0  1  0  0  0
   24.8700  -19.8620    0.0000 C   0  0
   26.2980  -19.8620    0.0000 C   0  0
   25.5840  -19.4490    0.0000 C   0  0
   23.4410  -19.0370    0.0000 C   0  0
   24.5680  -18.7350    0.0000 C   0  0
   27.0130  -18.6240    0.0000 C   0  0
   27.0290  -20.4270    0.0000 C   0  0
   27.8140  -20.6820    0.0000 C   0  0  1  0  0  0
   28.0260  -23.6490    0.0000 C   0  0  1  0  0  0
   27.7270  -19.8620    0.0000 C   0  0  2  0  0  0
   28.6210  -20.8540    0.0000 C   0  0  1  0  0  0
   27.2620  -21.2960    0.0000 C   0  0
   28.4810  -19.5260    0.0000 C   0  0
   29.0330  -20.1390    0.0000 C   0  0
   27.5160  -22.0800    0.0000 C   0  0
   28.2810  -24.4340    0.0000 C   0  0
   28.3240  -22.2520    0.0000 C   0  0
   28.5780  -23.0360    0.0000 C   0  0
   29.0880  -24.6060    0.0000 C   0  0
   29.6820  -21.8100    0.0000 C   0  0
   29.9370  -22.5950    0.0000 C   0  0
   30.4470  -24.1640    0.0000 C   0  0
   28.8760  -21.6380    0.0000 C   0  0
   29.3850  -23.2080    0.0000 C   0  0
   29.6400  -23.9920    0.0000 C   0  0
  1  3  1  0
 13  2  1  6
  3  5  1  0
  3  8  1  0
  3  9  1  0
  4  6  1  0
  4 10  1  1
 14  4  1  1
  5  7  1  0
  6  7  1  0
 12 11  1  1
 12 14  1  0
 12 15  1  0
 12 16  1  6
 13 20  1  0
 13 22  1  0
 14 17  1  0
 15 18  1  1
 15 27  1  0
 16 19  1  0
 17 18  1  0
 19 21  1  0
 20 23  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 25  1  0
 24 27  2  0
 25 28  2  0
 26 29  2  0
 28 29  1  0
M  END
> <Synonyms>
Calcidiol

> <Source_Id>
HMDB03550

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Calcidiol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
12922

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
    1.3800    0.5400    0.0000 C   0  0  1  0  0  0
    0.6650    0.1280    0.0000 C   0  0  1  0  0  0
    0.6650   -0.6970    0.0000 C   0  0  2  0  0  0
    1.3800   -1.1100    0.0000 C   0  0  1  0  0  0
    2.0940   -0.6970    0.0000 C   0  0  2  0  0  0
    2.0940    0.1280    0.0000 O   0  0
    3.5230   -2.3470    0.0000 C   0  0  2  0  0  0
    3.5230   -3.1720    0.0000 C   0  0  2  0  0  0
    2.8090   -3.5840    0.0000 C   0  0  1  0  0  0
    2.0940   -3.1720    0.0000 C   0  0  2  0  0  0
    2.0940   -2.3470    0.0000 C   0  0  1  0  0  0
    2.8090   -1.9340    0.0000 O   0  0
    1.3800   -1.9340    0.0000 O   0  0
    2.8090   -4.4100    0.0000 O   0  0
    4.2380   -1.9340    0.0000 C   0  0
   -0.0490    0.5400    0.0000 N   0  0
    1.3800    1.3660    0.0000 O   0  0
   -0.0490   -1.1100    0.0000 O   0  0
    2.8090   -1.1100    0.0000 C   0  0
    4.2380   -3.5840    0.0000 O   0  0
    1.3800   -3.5840    0.0000 N   0  0
    3.5230   -0.6970    0.0000 O   0  0
   -0.0490    1.3660    0.0000 C   0  0
    0.6650    1.7780    0.0000 C   0  0
   -0.7640    1.7780    0.0000 O   0  0
    4.2380   -1.1100    0.0000 O   0  0
    1.3800   -4.4100    0.0000 C   0  0
    2.0940   -4.8220    0.0000 O   0  0
    0.6650   -4.8220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 17  1  6
  2  3  1  0
  2 16  1  1
  3  4  1  0
  3 18  1  6
  4  5  1  0
  4 13  1  1
  5  6  1  0
  5 19  1  6
  7  8  1  0
  7 12  1  0
  7 15  1  6
  8  9  1  0
  8 20  1  1
  9 10  1  0
  9 14  1  6
 10 11  1  0
 10 21  1  1
 11 12  1  0
 11 13  1  6
 15 26  1  0
 16 23  1  0
 19 22  1  0
 21 27  1  0
 23 24  1  0
 23 25  2  0
 27 28  1  0
 27 29  2  0
M  END
> <Synonyms>
Chitobiose

> <Source_Id>
HMDB03556

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chitobiose

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)O)[C@@H]1O

> <MMDid>
12923

> <Molecular_Formula>
C15H26N2O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.148578

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
   25.4390  -14.2920    0.0000 C   0  0  2  0  0  0
   25.4630  -13.4480    0.0000 C   0  0  1  0  0  0
   24.8120  -14.2840    0.0000 C   0  0  2  0  0  0
   25.7020  -15.0240    0.0000 O   0  0
   26.0950  -13.6340    0.0000 C   0  0
   24.6450  -13.0870    0.0000 C   0  0  1  0  0  0
   26.1750  -12.9620    0.0000 C   0  0
   24.1250  -13.7410    0.0000 C   0  0  1  0  0  0
   25.3960  -14.8530    0.0000 C   0  0  1  0  0  0
   25.5190  -15.7260    0.0000 C   0  0
   26.7630  -14.1250    0.0000 C   0  0
   24.9790  -12.4600    0.0000 C   0  0
   24.0160  -12.4520    0.0000 C   0  0
   26.0440  -12.1130    0.0000 C   0  0
   23.2810  -13.7410    0.0000 C   0  0
   26.0940  -14.1770    0.0000 C   0  0  2  0  0  0
   24.5760  -15.2030    0.0000 C   0  0
   25.4350  -16.5620    0.0000 O   0  0
   25.2480  -11.7760    0.0000 C   0  0  1  0  0  0
   24.3870  -11.6600    0.0000 C   0  0
   22.8680  -13.0270    0.0000 O   0  0
   22.8680  -14.4560    0.0000 O   0  0
   26.8440  -13.5300    0.0000 O   0  0
   25.4640  -10.9310    0.0000 O   0  0
   24.0030  -10.8820    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  1  5  1  6
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  2  0
  6  8  1  0
  6 12  1  1
  6 13  1  6
  7 14  1  0
  8 15  1  6
  9 10  1  6
  9 16  1  0
  9 17  1  1
 10 18  2  0
 11 16  1  0
 12 19  1  0
 13 20  1  0
 19 14  1  6
 15 21  1  0
 15 22  2  0
 16 23  1  1
 19 20  1  0
 19 24  1  1
 20 25  2  0
M  END
> <Synonyms>
Gibberellin A3

> <Source_Id>
HMDB03559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gibberellin A3

> <Canonical_Smiles>
C[C@@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O

> <MMDid>
12924

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
   36.9250  -24.7090    0.0000 S   0  0
   27.6280  -24.7390    0.0000 P   0  0
   26.2000  -24.6800    0.0000 P   0  0
   24.5200  -22.0160    0.0000 P   0  0
   26.8970  -25.1220    0.0000 O   0  0
   28.3580  -24.3560    0.0000 O   0  0
   25.5030  -24.2380    0.0000 O   0  0
   24.6580  -22.8300    0.0000 O   0  0
   28.0100  -25.4700    0.0000 O   0  0
   26.6420  -23.9830    0.0000 O   0  0
   25.3340  -21.8780    0.0000 O   0  0
   24.3820  -21.2030    0.0000 O   0  0
   30.5510  -23.2080    0.0000 O   0  0
   22.9200  -22.3850    0.0000 O   0  0
   23.3080  -24.4840    0.0000 O   0  0
   27.2450  -24.0080    0.0000 O   0  0
   25.7580  -25.3770    0.0000 O   0  0
   23.7070  -22.1550    0.0000 O   0  0
   37.6900  -23.5020    0.0000 O   0  0
   31.1800  -25.2980    0.0000 O   0  0
   34.0360  -25.4160    0.0000 O   0  0
   31.9450  -24.0910    0.0000 N   0  0
   34.8000  -24.2090    0.0000 N   0  0
   19.3420  -24.7780    0.0000 N   0  0
   21.9590  -23.9010    0.0000 N   0  0
   20.6660  -23.5700    0.0000 N   0  0
   20.3640  -25.7770    0.0000 N   0  0
   21.7400  -25.3920    0.0000 N   0  0
   29.7860  -24.4150    0.0000 C   0  0
   30.5170  -24.0320    0.0000 C   0  0  2  0  0  0
   36.2280  -24.2680    0.0000 C   0  0
   29.0550  -24.7980    0.0000 C   0  0
   35.4970  -24.6510    0.0000 C   0  0
   32.6420  -24.5330    0.0000 C   0  0
   41.9390  -24.5030    0.0000 C   0  0
   41.2080  -24.8860    0.0000 C   0  0
   42.6360  -24.9450    0.0000 C   0  0
   40.5110  -24.4440    0.0000 C   0  0
   43.3670  -24.5620    0.0000 C   0  0
   39.7800  -24.8270    0.0000 C   0  0
   44.0640  -25.0040    0.0000 C   0  0
   39.0840  -24.3860    0.0000 C   0  0
   44.7940  -24.6210    0.0000 C   0  0
   24.7720  -24.6210    0.0000 C   0  0
   38.3530  -24.7680    0.0000 C   0  0
   33.3730  -24.1500    0.0000 C   0  0
   30.1690  -25.1460    0.0000 C   0  0
   29.4040  -23.6840    0.0000 C   0  0
   45.4910  -25.0630    0.0000 C   0  0
   22.7820  -23.8480    0.0000 C   0  0  1  0  0  0
   24.0750  -24.1800    0.0000 C   0  0  2  0  0  0
   23.2240  -23.1520    0.0000 C   0  0  1  0  0  0
   24.0230  -23.3560    0.0000 C   0  0  2  0  0  0
   37.6560  -24.3270    0.0000 C   0  0
   31.2140  -24.4740    0.0000 C   0  0
   34.0700  -24.5920    0.0000 C   0  0
   20.1410  -24.9830    0.0000 C   0  0
   21.5170  -24.5980    0.0000 C   0  0
   20.7180  -24.3930    0.0000 C   0  0
   21.4320  -23.2660    0.0000 C   0  0
   21.1630  -25.9820    0.0000 C   0  0
  1 31  1  0
  1 54  1  0
  2  5  1  0
  2  6  1  0
  2  9  1  0
  2 16  2  0
  3  5  1  0
  3  7  1  0
  3 10  1  0
  3 17  2  0
  4  8  1  0
  4 11  1  0
  4 12  1  0
  4 18  2  0
  6 32  1  0
  7 44  1  0
 53  8  1  6
 30 13  1  1
 52 14  1  6
 15 50  1  0
 15 51  1  0
 19 54  2  0
 20 55  2  0
 21 56  2  0
 22 34  1  0
 22 55  1  0
 23 33  1  0
 23 56  1  0
 24 57  1  0
 50 25  1  1
 25 58  1  0
 25 60  1  0
 26 59  1  0
 26 60  2  0
 27 57  1  0
 27 61  2  0
 28 58  2  0
 28 61  1  0
 29 30  1  0
 29 32  1  0
 29 47  1  0
 29 48  1  0
 30 55  1  0
 31 33  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 45  1  0
 43 49  1  0
 51 44  1  1
 45 54  1  0
 46 56  1  0
 50 52  1  0
 51 53  1  0
 52 53  1  0
 57 59  2  0
 58 59  1  0
M  END
> <Synonyms>
Lauroyl-CoA

> <Source_Id>
HMDB03571

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lauroyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12925

> <Molecular_Formula>
C33H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.28228

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   20.5870  -17.7250    0.0000 O   0  0
   23.0600  -19.1560    0.0000 O   0  0
   18.8060  -17.7410    0.0000 O   0  0
   21.8250  -17.0110    0.0000 O   0  0
   18.5470  -15.7680    0.0000 N   0  0
   21.8240  -18.4400    0.0000 C   0  0
   22.6490  -18.4410    0.0000 C   0  0
   18.1250  -15.0590    0.0000 C   0  0
   20.1750  -17.0100    0.0000 C   0  0
   18.7880  -16.9160    0.0000 C   0  0
   18.0820  -17.3450    0.0000 C   0  0
   19.1080  -16.2080    0.0000 C   0  0
   18.6870  -16.5810    0.0000 C   0  0
   19.6590  -16.5810    0.0000 C   0  0
   20.0370  -16.1920    0.0000 C   0  0
   21.4120  -17.7260    0.0000 C   0  0
   21.4100  -19.1540    0.0000 C   0  0
   21.8220  -19.8690    0.0000 C   0  0
   20.5850  -19.1540    0.0000 C   0  0
   21.4090  -20.5830    0.0000 C   0  0
   20.1720  -19.8680    0.0000 C   0  0
   20.5840  -20.5820    0.0000 C   0  0
  1  9  1  0
  1 16  1  0
  2  7  1  0
  3 10  1  0
  3 11  1  0
  4 16  2  0
  5  8  1  0
  5 12  1  0
  5 13  1  0
  6  7  1  0
  6 16  1  0
  6 17  1  0
  9 14  1  0
  9 15  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 15  1  0
 13 14  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Synonyms>
Scopolamine
scopolamine
Scopolamine

> <Source_Id>
HMDB03573
SCOPOLAMINE
DB00747

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Scopolamine

> <Canonical_Smiles>
CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4

> <MMDid>
12926

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

 37 38  0  0  1  0            999 V2000
   13.1890   -9.8470    0.0000 O   0  0
   11.6850   -7.9380    0.0000 O   0  0
   13.0900  -12.8200    0.0000 O   0  0
   12.4930  -15.1750    0.0000 O   0  0
   14.6370  -15.5870    0.0000 O   0  0
   13.2080  -15.5870    0.0000 O   0  0
   11.5360   -9.3590    0.0000 N   0  0
   11.6920  -13.1170    0.0000 N   0  0
   12.7470  -11.2060    0.0000 N   0  0
   13.2080  -13.9370    0.0000 N   0  0
   13.1770   -9.5320    0.0000 N   0  0
   16.0660  -13.1120    0.0000 N   0  0
   15.3510  -11.8750    0.0000 N   0  0
   14.6370  -13.1120    0.0000 N   0  0
   11.7910  -10.1440    0.0000 C   0  0  1  0  0  0
   11.1240  -10.6290    0.0000 C   0  0
   11.7790  -13.9370    0.0000 C   0  0  1  0  0  0
   10.4560  -10.1440    0.0000 C   0  0
   10.7110   -9.3590    0.0000 C   0  0
   11.0250  -14.2730    0.0000 C   0  0
   10.4730  -13.6600    0.0000 C   0  0
   10.8860  -12.9450    0.0000 C   0  0
   12.5760  -10.3990    0.0000 C   0  0
   12.0210   -8.6920    0.0000 C   0  0
   12.8410   -8.7780    0.0000 C   0  0  2  0  0  0
   12.3060  -12.5650    0.0000 C   0  0
   12.4930  -14.3500    0.0000 C   0  0
   12.1340  -11.7580    0.0000 C   0  0
   13.3260   -8.1110    0.0000 C   0  0
   13.9220  -14.3500    0.0000 C   0  0  1  0  0  0
   12.9910   -7.3570    0.0000 C   0  0
   14.1470   -8.1970    0.0000 C   0  0
   14.6370  -13.9370    0.0000 C   0  0
   15.3510  -14.3500    0.0000 C   0  0
   13.9220  -15.1750    0.0000 C   0  0
   16.0660  -13.9370    0.0000 C   0  0
   15.3510  -12.7000    0.0000 C   0  0
  1 23  2  0
  2 24  2  0
  3 26  2  0
  4 27  2  0
  5 35  1  0
  6 35  2  0
  7 15  1  0
  7 19  1  0
  7 24  1  0
  8 17  1  0
  8 22  1  0
  8 26  1  0
  9 23  1  0
  9 28  1  0
 10 27  1  0
 30 10  1  1
 25 11  1  6
 12 36  1  0
 12 37  2  0
 13 37  1  0
 14 37  1  0
 15 16  1  0
 15 23  1  6
 16 18  1  0
 17 20  1  0
 17 27  1  6
 18 19  1  0
 20 21  1  0
 21 22  1  0
 24 25  1  0
 25 29  1  0
 26 28  1  0
 29 31  1  0
 29 32  1  0
 30 33  1  0
 30 35  1  0
 33 34  1  0
 34 36  1  0
M  END
> <Synonyms>
VPGPR Enterostatin

> <Source_Id>
HMDB03577

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
VPGPR Enterostatin

> <Canonical_Smiles>
CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

> <MMDid>
12927

> <Molecular_Formula>
C23H40N8O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.307082

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   15.1800   -8.5140    0.0000 O   0  0
   15.8950   -9.7520    0.0000 O   0  0
    9.6650   -7.5940    0.0000 O   0  0
   10.8070   -8.5190    0.0000 N   0  0
    9.5880   -9.0620    0.0000 N   0  0
   13.0370   -9.7520    0.0000 C   0  0
   12.3220   -9.3390    0.0000 C   0  0
   13.7510   -9.3390    0.0000 C   0  0
   11.6080   -9.7520    0.0000 C   0  0
   14.4660   -9.7520    0.0000 C   0  0
    9.9680  -10.4820    0.0000 C   0  0
   10.8930   -9.3390    0.0000 C   0  0  2  0  0  0
   10.1400   -9.6750    0.0000 C   0  0  1  0  0  0
   15.1800   -9.3390    0.0000 C   0  0
   10.0000   -8.3470    0.0000 C   0  0
  1 14  1  0
  2 14  2  0
  3 15  2  0
  4 12  1  0
  4 15  1  0
  5 13  1  0
  5 15  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 12  9  1  6
 10 14  1  0
 13 11  1  6
 12 13  1  0
M  END
> <Synonyms>
Dethiobiotin

> <Source_Id>
HMDB03581

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dethiobiotin

> <Canonical_Smiles>
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O

> <MMDid>
12928

> <Molecular_Formula>
C10H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.131743

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   17.4900  -14.2850    0.0000 S   0  0
   17.0780  -15.0000    0.0000 O   0  0
   16.7760  -13.8730    0.0000 O   0  0
   17.9030  -13.5710    0.0000 O   0  0
   18.9190  -15.9350    0.0000 N   0  0
   20.3480  -15.9350    0.0000 N   0  0
   19.6340  -14.6980    0.0000 N   0  0
   18.2040  -14.6980    0.0000 C   0  0
   18.9190  -14.2850    0.0000 C   0  0
   19.6340  -15.5230    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  5 10  1  0
  6 10  1  0
  7  9  1  0
  7 10  2  0
  8  9  1  0
M  END
> <Synonyms>
Taurocyamine

> <Source_Id>
HMDB03584

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Taurocyamine

> <Canonical_Smiles>
NC(=NCCS(=O)(=O)O)N

> <MMDid>
12929

> <Molecular_Formula>
C3H9N3O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.036463

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   18.7290  -16.1080    0.0000 S   0  0
   18.0140  -15.6960    0.0000 S   0  0
   20.8720  -14.8710    0.0000 O   0  0
   21.5870  -16.1080    0.0000 O   0  0
   20.1580  -16.9330    0.0000 N   0  0
   20.1580  -16.1080    0.0000 C   0  0  2  0  0  0
   19.4430  -15.6960    0.0000 C   0  0
   20.8720  -15.6960    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  8  1  0
  4  8  2  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
M  END
> <Synonyms>
Thiocysteine

> <Source_Id>
HMDB03585

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thiocysteine

> <Canonical_Smiles>
N[C@H](CSS)C(=O)O

> <MMDid>
12930

> <Molecular_Formula>
C3H7NO2S2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.991821

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   21.3340  -10.6560    0.0000 O   0  0
   22.0480  -11.8940    0.0000 O   0  0
   17.5770  -15.8000    0.0000 C   0  0
   16.5170  -15.8000    0.0000 C   0  0
   18.4760  -18.0820    0.0000 C   0  0
   19.9050  -15.6060    0.0000 C   0  0
   21.3340  -13.1320    0.0000 C   0  0
   17.0470  -16.4320    0.0000 C   0  0
   17.7610  -17.6690    0.0000 C   0  0
   17.7610  -16.8440    0.0000 C   0  0
   16.3320  -16.8440    0.0000 C   0  0
   17.0470  -18.0820    0.0000 C   0  0
   16.3320  -17.6690    0.0000 C   0  0
   21.3340  -11.4820    0.0000 C   0  0
   19.1900  -15.1940    0.0000 C   0  0
   20.6190  -12.7190    0.0000 C   0  0
   18.4760  -16.4320    0.0000 C   0  0
   20.6190  -11.8940    0.0000 C   0  0
   18.4760  -15.6060    0.0000 C   0  0
   19.1900  -14.3690    0.0000 C   0  0
   19.9050  -13.1320    0.0000 C   0  0
   19.9050  -13.9560    0.0000 C   0  0
  1 14  1  0
  2 14  2  0
  3  8  1  0
  4  8  1  0
  5  9  1  0
  6 15  1  0
  7 16  1  0
  8 10  1  0
  8 11  1  0
  9 10  1  0
  9 12  1  0
 10 17  1  0
 11 13  1  0
 12 13  1  0
 14 18  1  0
 15 19  1  0
 15 20  2  0
 16 18  2  0
 16 21  1  0
 17 19  2  0
 20 22  1  0
 21 22  2  0
M  END
> <Synonyms>
Retinyl ester

> <Source_Id>
HMDB03598

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Retinyl ester

> <Canonical_Smiles>
CC1CCCC(C)(C)C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C

> <MMDid>
12931

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
   17.2490  -12.8520    0.0000 O   0  0
   17.9630  -11.6140    0.0000 O   0  0
   12.9620  -10.3770    0.0000 C   0  0
   13.6760   -9.9640    0.0000 C   0  0
   14.3910  -10.3770    0.0000 C   0  0
   14.3910  -11.2020    0.0000 C   0  0
   12.3490   -9.8250    0.0000 C   0  0
   12.9620  -11.2020    0.0000 C   0  0
   15.1050  -11.6140    0.0000 C   0  0
   13.5050   -9.1580    0.0000 C   0  0
   13.6760  -11.6140    0.0000 C   0  0
   12.6840   -9.0710    0.0000 C   0  0
   15.1050   -9.9640    0.0000 C   0  0
   11.5420   -9.9960    0.0000 C   0  0
   12.2080  -10.7120    0.0000 C   0  0
   15.8200  -11.2020    0.0000 C   0  0
   15.1050  -12.4390    0.0000 C   0  0
   15.8200  -10.3770    0.0000 C   0  0
   14.3910  -12.0270    0.0000 C   0  0
   16.5340  -11.6140    0.0000 C   0  0
   15.8200  -12.8520    0.0000 C   0  0
   10.9900   -9.3830    0.0000 C   0  0
   16.5340  -12.4390    0.0000 C   0  0
   11.2870  -10.7810    0.0000 C   0  0
   10.1830   -9.5550    0.0000 C   0  0
    9.6310   -8.9420    0.0000 C   0  0
    8.8240   -9.1130    0.0000 C   0  0
   17.9630  -12.4390    0.0000 C   0  0
   18.6780  -12.8520    0.0000 C   0  0
    8.5690   -9.8980    0.0000 C   0  0
    8.2720   -8.5000    0.0000 C   0  0
   19.3920  -12.4390    0.0000 C   0  0
   20.1060  -12.8520    0.0000 C   0  0
   20.8210  -12.4390    0.0000 C   0  0
   21.5360  -12.8520    0.0000 C   0  0
   22.2500  -12.4390    0.0000 C   0  0
   22.9640  -12.8520    0.0000 C   0  0
   23.6790  -12.4390    0.0000 C   0  0
   24.3930  -12.8520    0.0000 C   0  0
  1 23  1  0
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  0
  3 15  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5 13  1  0
  6  9  1  0
  6 11  1  0
  7 12  1  0
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  0
  9 19  1  0
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  0
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Synonyms>
CE(10:0)

> <Source_Id>
HMDB03603

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(10:0)

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <MMDid>
12932

> <Molecular_Formula>
C37H64O2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.49063

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
   14.1990   -9.1360    0.0000 C   0  0
   14.1990   -9.9610    0.0000 C   0  0
   14.9140  -10.3730    0.0000 C   0  0
   15.6280   -9.9610    0.0000 C   0  0
   15.6280   -9.1360    0.0000 C   0  0
   14.9140   -8.7230    0.0000 C   0  0
   16.3430  -10.3730    0.0000 C   0  0  2  0  0  0
   17.0570   -9.9610    0.0000 N   0  0
   17.0570   -9.1360    0.0000 C   0  0
   16.3430   -8.7230    0.0000 C   0  0
   16.3430  -11.1980    0.0000 C   0  0
   17.7720  -10.3730    0.0000 C   0  0
   13.4850  -10.3730    0.0000 O   0  0
   13.4850   -8.7230    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 14  1  0
  2  3  2  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  7  8  1  0
  7 11  1  6
  8  9  1  0
  8 12  1  0
  9 10  1  0
M  END
> <Synonyms>
(R)-N-Methylsalsolinol

> <Source_Id>
HMDB03626

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-N-Methylsalsolinol

> <Canonical_Smiles>
C[C@H]1N(C)CCc2cc(O)c(O)cc12

> <MMDid>
12933

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   18.7650  -14.8220    0.0000 O   0  0
   19.4800  -14.4090    0.0000 C   0  0
   18.7650  -10.6970    0.0000 C   0  0
   19.4800  -11.9340    0.0000 C   0  0
   20.1940  -12.3470    0.0000 C   0  0
   20.1940  -13.1720    0.0000 C   0  0
   18.7650  -12.3470    0.0000 C   0  0
   19.4800  -11.1090    0.0000 C   0  0
   20.1940  -10.6970    0.0000 C   0  0
   19.4800  -13.5840    0.0000 C   0  0
   18.7650  -13.1720    0.0000 C   0  0
  1  2  1  0
  2 10  1  0
  3  8  1  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  6 10  1  0
  7 11  1  0
  8  9  2  0
 10 11  2  0
M  END
> <Synonyms>
Perillyl alcohol

> <Source_Id>
HMDB03634

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Perillyl alcohol

> <Canonical_Smiles>
CC(=C)C1CCC(=CC1)CO

> <MMDid>
12934

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   23.6700  -19.0930    0.0000 Cd  0  0
M  END
> <Synonyms>
Cadmium

> <Source_Id>
HMDB03638

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cadmium

> <Canonical_Smiles>
[Cd]

> <MMDid>
12935

> <Molecular_Formula>
Cd

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
1

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.9033581

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Sr  0  0
M  END
> <Synonyms>
Strontium

> <Source_Id>
HMDB03642

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Strontium

> <Canonical_Smiles>
[Sr]

> <MMDid>
12936

> <Molecular_Formula>
Sr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
1

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.9056143

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   16.5840   -3.7680    0.0000 P   0  0
   15.1550   -3.7680    0.0000 P   0  0
   18.0130   -3.7680    0.0000 P   0  0
    5.7920   -7.5140    0.0000 P   0  0
   15.8690   -4.1810    0.0000 O   0  0
   17.2980   -3.3560    0.0000 O   0  0
    6.5990   -7.3420    0.0000 O   0  0
   14.4400   -3.3560    0.0000 O   0  0
   16.9960   -4.4830    0.0000 O   0  0
   15.5670   -3.0540    0.0000 O   0  0
   18.4250   -3.0540    0.0000 O   0  0
   18.7270   -4.1810    0.0000 O   0  0
    5.9630   -8.3200    0.0000 O   0  0
    4.9850   -7.6850    0.0000 O   0  0
    9.7420   -6.8610    0.0000 O   0  0
   11.7820   -1.6100    0.0000 O   0  0
    8.1870   -7.7580    0.0000 O   0  0
   13.5380   -1.9830    0.0000 O   0  0
    7.9960   -5.6320    0.0000 O   0  0
   12.2580   -3.6920    0.0000 O   0  0
   16.1710   -3.0540    0.0000 O   0  0
   14.7420   -4.4830    0.0000 O   0  0
   17.6000   -4.4830    0.0000 O   0  0
    5.6200   -6.7060    0.0000 O   0  0
    8.3070   -4.1490    0.0000 N   0  0
    9.3690   -5.1050    0.0000 N   0  3
   10.8850   -3.1650    0.0000 N   0  0
   10.7280   -4.6640    0.0000 N   0  0
    9.5790   -2.8870    0.0000 N   0  0
    6.8540   -6.5570    0.0000 C   0  0
   13.7260   -3.7680    0.0000 C   0  0
    8.8160   -5.7180    0.0000 C   0  0
   11.7060   -3.0780    0.0000 C   0  0
    7.6600   -6.3860    0.0000 C   0  0
   13.0110   -3.3560    0.0000 C   0  0
    8.9880   -6.5250    0.0000 C   0  0
   12.1180   -2.3640    0.0000 C   0  0
    8.2740   -6.9380    0.0000 C   0  0
   12.9250   -2.5360    0.0000 C   0  0
    9.1140   -4.3210    0.0000 C   0  0
   10.4730   -3.8790    0.0000 C   0  0
    9.6660   -3.7080    0.0000 C   0  0
   10.1760   -5.2770    0.0000 C   0  0
   10.3330   -2.5520    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  9  1  0
  1 21  2  0
  2  5  1  0
  2  8  1  0
  2 10  1  0
  2 22  2  0
  3  6  1  0
  3 11  1  0
  3 12  1  0
  3 23  2  0
  4  7  1  0
  4 13  1  0
  4 14  1  0
  4 24  2  0
  7 30  1  0
  8 31  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 32  1  0
 19 34  1  0
 20 33  1  0
 20 35  1  0
 25 40  1  0
 26 32  1  0
 26 40  1  0
 26 43  2  0
 27 33  1  0
 27 41  1  0
 27 44  1  0
 28 41  2  0
 28 43  1  0
 29 42  1  0
 29 44  2  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 38  1  0
 37 39  1  0
 40 42  2  0
 41 42  1  0
M  CHG  1  26   1
M  END
> <Synonyms>
Phosphoribosyl-ATP

> <Source_Id>
HMDB03665

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphoribosyl-ATP

> <Canonical_Smiles>
Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2nc[n+]1C4OC(COP(=O)(O)O)C(O)C4O

> <MMDid>
12937

> <Molecular_Formula>
C15H26N5O20P4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
720.012717

$$$$

  SciTegic01210910592D

 11 13  0  0  1  0            999 V2000
   13.5540  -10.1930    0.0000 O   0  0
   12.9200   -9.0930    0.0000 C   0  0
   11.6070   -8.7180    0.0000 C   0  0
   10.4750   -9.3930    0.0000 C   0  0
   12.7810   -9.9060    0.0000 C   0  0
   11.2950   -9.4820    0.0000 C   0  0
   12.9190  -10.7190    0.0000 C   0  0
   11.8550   -9.9210    0.0000 C   0  0
   11.4350  -10.2940    0.0000 C   0  0
   12.4040  -10.2940    0.0000 C   0  0
   11.3540  -10.9900    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
Alpha-Pinene-oxide
alpha-pinene-oxide
alpha-Pinene-oxide

> <Source_Id>
HMDB03667
ALPHA-PINENE-OXIDE
M_apnnox_c

> <Source>
HMDB
BioCyc
SanDiego_SBML

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
Alpha-Pinene-oxide

> <Canonical_Smiles>
CC1(C)C2CC3OC3(C)C1C2

> <MMDid>
12938

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
   12.1640  -15.7490    0.0000 O   0  0
   14.3080  -18.6360    0.0000 O   0  0
   15.0220  -14.9240    0.0000 O   0  0
   15.7370  -16.1610    0.0000 O   0  0
   10.7350  -15.7490    0.0000 C   0  0
   11.4500  -16.1610    0.0000 C   0  0  2  0  0  0
   14.3080  -19.4610    0.0000 C   0  0  1  0  0  0
   15.0220  -19.8740    0.0000 C   0  0
   10.7350  -14.9240    0.0000 C   0  0
   12.1640  -14.9240    0.0000 C   0  0
   11.4500  -14.5110    0.0000 C   0  0
   11.4500  -16.9860    0.0000 C   0  0
   15.0220  -20.6990    0.0000 C   0  0
   13.5930  -19.8740    0.0000 C   0  0
   13.5930  -15.7490    0.0000 C   0  0
   12.8790  -14.5110    0.0000 C   0  0
   13.5930  -14.9240    0.0000 C   0  0
   14.3080  -21.1110    0.0000 C   0  0
   14.3080  -16.1610    0.0000 C   0  0
   13.5930  -20.6990    0.0000 C   0  0
   12.1640  -17.3990    0.0000 C   0  0
   12.8790  -19.4610    0.0000 C   0  0
   12.1640  -18.2240    0.0000 C   0  0
   12.8790  -18.6360    0.0000 C   0  0
   12.8790  -21.1110    0.0000 C   0  0
   15.0220  -15.7490    0.0000 C   0  0
  6  1  1  1
  7  2  1  1
  3 26  1  0
  4 26  2  0
  5  6  1  0
  5  9  1  0
  6 12  1  0
  7  8  1  0
  7 14  1  0
  8 13  1  0
  9 11  2  0
 10 11  1  0
 10 16  1  0
 12 21  2  0
 13 18  2  0
 14 22  2  0
 15 17  1  0
 15 19  1  0
 16 17  2  0
 18 20  1  0
 19 26  1  0
 20 25  1  0
 21 23  1  0
 22 24  1  0
 23 24  2  0
M  END
> <Synonyms>
Neuroprotectin D1
LMFA04000011

> <Source_Id>
HMDB03689
LMFA04000011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Neuroprotectin D1

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC(=O)O

> <MMDid>
12939

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.4560  -15.2290    0.0000 P   0  0
   11.0440  -14.5150    0.0000 O   0  0
   10.7420  -15.6420    0.0000 O   0  0
   15.0280  -13.9920    0.0000 O   0  0
   11.8680  -15.9440    0.0000 O   0  0
   15.7430  -15.2290    0.0000 O   0  0
   12.1700  -14.8170    0.0000 N   0  0
   12.8850  -16.0540    0.0000 N   0  0
   13.5990  -14.8170    0.0000 N   0  0
   14.3140  -15.2290    0.0000 C   0  0
   12.8850  -15.2290    0.0000 C   0  0
   15.0280  -14.8170    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  5  2  0
  1  7  1  0
  4 12  1  0
  6 12  2  0
  7 11  1  0
  8 11  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
M  END
> <Synonyms>
Phosphoguanidinoacetate

> <Source_Id>
HMDB03705

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphoguanidinoacetate

> <Canonical_Smiles>
N\C(=N/CC(=O)O)\NP(=O)(O)O

> <MMDid>
12940

> <Molecular_Formula>
C3H8N3O5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.020159

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
    8.7040  -13.2850    0.0000 N   0  0
    9.5280  -13.2510    0.0000 C   0  0  1  0  0  0
    9.9850  -12.5650    0.0000 C   0  0  1  0  0  0
   10.0400  -13.8990    0.0000 O   0  0
   10.7800  -12.7880    0.0000 C   0  0  1  0  0  0
   10.8130  -13.6120    0.0000 C   0  0  1  0  0  0
   11.5000  -14.0690    0.0000 C   0  0
   12.2390  -13.7040    0.0000 O   0  0
   11.4270  -12.2760    0.0000 O   0  0
   12.1940  -12.5810    0.0000 P   0  0
   12.4980  -11.8140    0.0000 O   0  0
   11.8890  -13.3470    0.0000 O   0  5
   12.9600  -12.8850    0.0000 O   0  5
    7.4180  -12.9240    0.0000 C   0  0
    8.1920  -12.6380    0.0000 C   0  0
    6.7830  -12.3980    0.0000 C   0  0
    8.3300  -11.8240    0.0000 N   0  0
    6.9220  -11.5840    0.0000 N   0  0
    7.6960  -11.2980    0.0000 C   0  0
    8.2460  -13.9720    0.0000 C   0  0
    7.4520  -13.7490    0.0000 N   0  0
    6.0100  -12.6840    0.0000 N   0  0
    9.6990  -11.7910    0.0000 O   0  0
   13.6120  -14.6180    0.0000 O   0  0
   13.3830  -13.4740    0.0000 O   0  0
   12.4680  -14.8480    0.0000 O   0  5
   12.9260  -14.1610    0.0000 P   0  0
   14.7180  -14.9920    0.0000 O   0  0
   13.9860  -13.5130    0.0000 O   0  5
   15.0910  -13.8860    0.0000 O   0  0
   14.3520  -14.2520    0.0000 P   0  0
   15.7780  -14.3440    0.0000 C   0  0
   16.5170  -13.9780    0.0000 C   0  0
   16.1510  -13.2380    0.0000 C   0  0
   16.8830  -14.7170    0.0000 C   0  0
   17.2570  -13.6120    0.0000 C   0  0  2  0  0  0
   17.8900  -14.8930    0.0000 O   0  0
   17.9430  -14.0690    0.0000 C   0  0
   17.3090  -12.7890    0.0000 O   0  0
   18.6830  -13.7040    0.0000 N   0  0
   19.3690  -14.1610    0.0000 C   0  0
   20.1090  -13.7950    0.0000 C   0  0
   20.7950  -14.2520    0.0000 C   0  0
   21.5350  -13.8860    0.0000 N   0  0
   20.7420  -15.0760    0.0000 O   0  0
   22.2210  -14.3440    0.0000 C   0  0
   22.9610  -13.9780    0.0000 C   0  0
   23.6470  -14.4350    0.0000 S   0  0
   24.4400  -13.2460    0.0000 O   0  0
   24.3870  -14.0690    0.0000 C   0  0
   25.0730  -14.5270    0.0000 C   0  0
   25.8130  -14.1610    0.0000 C   0  0
   26.4990  -14.6180    0.0000 C   0  0
   27.2390  -14.2520    0.0000 C   0  0
   27.9250  -14.7100    0.0000 C   0  0
   28.6650  -14.3440    0.0000 C   0  0
   29.3510  -14.8010    0.0000 C   0  0
   30.0910  -14.4350    0.0000 C   0  0
   30.7770  -14.8930    0.0000 C   0  0
   31.5170  -14.5270    0.0000 C   0  0
   32.2030  -14.9840    0.0000 C   0  0
  2  1  1  1
  1 15  1  0
  1 20  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 23  1  6
  4  6  1  0
  5  6  1  0
  5  9  1  6
  6  7  1  1
  7  8  1  0
  8 27  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 14 15  2  0
 14 16  1  0
 14 21  1  0
 15 17  1  0
 16 18  2  0
 16 22  1  0
 17 19  2  0
 18 19  1  0
 20 21  2  0
 24 27  1  0
 24 31  1  0
 25 27  2  0
 26 27  1  0
 28 31  2  0
 29 31  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 38  1  0
 36 39  1  1
 37 38  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 50  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  4  12  -1  13  -1  26  -1  29  -1
M  END
> <Synonyms>
(2E)-Dodecenoyl-CoA

> <Source_Id>
HMDB03712

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(2E)-Dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
12941

> <Molecular_Formula>
C33H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
943.233134

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   16.1830   -7.3580    0.0000 O   0  0
   15.4680   -9.4200    0.0000 O   0  0
   12.6110  -11.0700    0.0000 O   0  0
   20.4700   -9.8330    0.0000 O   0  0
   19.7550   -8.5950    0.0000 O   0  0
   16.1830   -8.1830    0.0000 C   0  0  1  0  0  0
   16.8970   -8.5950    0.0000 C   0  0
   15.4680   -8.5950    0.0000 C   0  0
   16.8970   -9.4200    0.0000 C   0  0
   14.7540   -8.1830    0.0000 C   0  0
   17.6120   -9.8330    0.0000 C   0  0
   18.3260   -9.4200    0.0000 C   0  0
   19.0410   -9.8330    0.0000 C   0  0
   14.0400   -8.5950    0.0000 C   0  0
   11.8960  -10.6580    0.0000 C   0  0  1  0  0  0
   11.1820  -11.0700    0.0000 C   0  0
   10.4670  -10.6580    0.0000 C   0  0
   11.8960   -9.8330    0.0000 C   0  0
   13.3250   -8.1830    0.0000 C   0  0
    9.7530  -11.0700    0.0000 C   0  0
   19.7550   -9.4200    0.0000 C   0  0
    9.7530  -11.8950    0.0000 C   0  0
   11.1820   -9.4200    0.0000 C   0  0
   12.6110   -8.5950    0.0000 C   0  0
   10.4670  -12.3080    0.0000 C   0  0
   11.1820   -8.5950    0.0000 C   0  0
   11.8960   -8.1830    0.0000 C   0  0
  6  1  1  1
  2  8  1  0
 15  3  1  1
  4 21  1  0
  5 21  2  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 14  2  0
 11 12  1  0
 12 13  1  0
 13 21  1  0
 14 19  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 17 20  2  0
 18 23  2  0
 19 24  2  0
 20 22  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 26 27  2  0
M  END
> <Synonyms>
Resolvin D1
LMFA04000006

> <Source_Id>
HMDB03733
LMFA04000006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Resolvin D1

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(O)[C@@H](O)C\C=C/CCC(=O)O

> <MMDid>
12942

> <Molecular_Formula>
C22H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.224975

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   30.4230  -15.0740    0.0000 P   0  0
   29.7080  -14.6610    0.0000 O   0  0
   31.1370  -15.4860    0.0000 O   0  0
   33.9950  -15.4860    0.0000 O   0  0
   30.0100  -15.7880    0.0000 O   0  0
   30.8350  -14.3590    0.0000 O   0  0
   32.5660  -16.3110    0.0000 O   0  0
   34.7100  -14.2490    0.0000 O   0  0
   27.5650  -15.0740    0.0000 N   0  3
   28.2800  -14.6610    0.0000 C   0  0
   27.1520  -14.3590    0.0000 C   0  0
   26.8500  -15.4860    0.0000 C   0  0
   27.9780  -15.7880    0.0000 C   0  0
   28.9940  -15.0740    0.0000 C   0  0
   37.5680  -15.0740    0.0000 C   0  0
   38.2820  -15.4860    0.0000 C   0  0
   36.8530  -15.4860    0.0000 C   0  0
   38.9960  -15.0740    0.0000 C   0  0
   36.1390  -15.0740    0.0000 C   0  0
   39.7110  -15.4860    0.0000 C   0  0
   35.4240  -15.4860    0.0000 C   0  0
   40.4260  -15.0740    0.0000 C   0  0
   41.1400  -15.4860    0.0000 C   0  0
   34.7100  -15.0740    0.0000 C   0  0
   32.5660  -15.4860    0.0000 C   0  0  1  0  0  0
   31.8520  -15.0740    0.0000 C   0  0
   33.2810  -15.0740    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  5  1  0
  1  6  2  0
  2 14  1  0
  3 26  1  0
  4 24  1  0
  4 27  1  0
 25  7  1  1
  8 24  2  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 25 26  1  0
 25 27  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
LysoPC(10:0)

> <Source_Id>
HMDB03752

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(10:0)

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
12943

> <Molecular_Formula>
C18H39NO7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
412.246965

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   24.2560  -15.7570    0.0000 O   0  0
   26.3990  -13.6940    0.0000 O   0  0
   20.6830  -14.5190    0.0000 O   0  0
   27.1140  -14.9320    0.0000 O   0  0
   21.3980  -15.7570    0.0000 O   0  0
   24.9700  -14.5190    0.0000 N   0  0
   23.5410  -13.6940    0.0000 N   0  0
   23.5410  -14.5190    0.0000 C   0  0
   22.8270  -14.9320    0.0000 C   0  0
   24.2560  -14.9320    0.0000 C   0  0
   22.1120  -14.5190    0.0000 C   0  0
   25.6840  -14.9320    0.0000 C   0  0
   25.6840  -15.7570    0.0000 C   0  0
   21.3980  -14.9320    0.0000 C   0  0
   26.3990  -14.5190    0.0000 C   0  0
  1 10  2  0
  2 15  1  0
  3 14  1  0
  4 15  2  0
  5 14  2  0
  6 10  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 11 14  1  0
 12 13  1  0
 12 15  1  0
M  END
> <Synonyms>
Glutamylalanine

> <Source_Id>
HMDB03764

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glutamylalanine

> <Canonical_Smiles>
CC(NC(=O)C(N)CCC(=O)O)C(=O)O

> <MMDid>
12944

> <Molecular_Formula>
C8H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.090273

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   23.0780  -10.9700    0.0000 O   0  0
   24.5070  -10.9700    0.0000 O   0  0
   25.2210  -12.2080    0.0000 O   0  0
   23.7920  -12.2080    0.0000 C   0  0
   23.7920  -13.0320    0.0000 C   0  0
   23.0780  -11.7950    0.0000 C   0  0
   24.5070  -11.7950    0.0000 C   0  0
   22.3630  -12.2080    0.0000 C   0  0
  1  6  2  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
M  END
> <Synonyms>
2-Methylacetoacetic acid
2-methylacetoacetate

> <Source_Id>
HMDB03771
CPD-7707

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-Methylacetoacetic acid

> <Canonical_Smiles>
CC(C(=O)C)C(=O)O

> <MMDid>
12945

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    1.0080   -1.3010    0.0000 O   0  0
    0.7100   -2.6990    0.0000 O   0  0
    5.8490   -2.3300    0.0000 C   0  0  1  0  0  0
    5.2970   -2.9430    0.0000 C   0  0  2  0  0  0
    4.4900   -2.7720    0.0000 C   0  0  1  0  0  0
    4.2360   -1.9870    0.0000 C   0  0  1  0  0  0
    6.6030   -2.6660    0.0000 C   0  0  2  0  0  0
    5.5940   -1.5450    0.0000 C   0  0
    3.4280   -1.8160    0.0000 C   0  0  2  0  0  0
    5.7100   -3.6580    0.0000 C   0  0
    4.7880   -1.3740    0.0000 C   0  0
    6.5170   -3.4860    0.0000 C   0  0
    3.9380   -3.3850    0.0000 C   0  0
    7.3180   -2.2530    0.0000 C   0  0  1  0  0  0
    6.4620   -1.7780    0.0000 C   0  0
    2.8760   -2.4290    0.0000 C   0  0
    3.1740   -1.0310    0.0000 C   0  0
    3.1310   -3.2130    0.0000 C   0  0
    3.9800   -1.2020    0.0000 C   0  0
    2.0700   -2.2570    0.0000 C   0  0
    2.3670   -0.8590    0.0000 C   0  0
    8.0320   -2.6660    0.0000 C   0  0
    1.8140   -1.4720    0.0000 C   0  0  2  0  0  0
    7.3180   -1.4280    0.0000 C   0  0
    8.7460   -2.2530    0.0000 C   0  0
    9.4610   -2.6660    0.0000 C   0  0
   10.1750   -2.2530    0.0000 C   0  0
    0.4560   -1.9140    0.0000 C   0  0
   10.1750   -1.4280    0.0000 C   0  0
   10.8900   -2.6660    0.0000 C   0  0
   -0.3510   -1.7420    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
M  END
> <Synonyms>
Cholesteryl acetate

> <Source_Id>
HMDB03822

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholesteryl acetate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C

> <MMDid>
12946

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 36 35  0  0  1  0            999 V2000
   17.7280  -15.7270    0.0000 C   0  0
   18.4630  -15.3520    0.0000 C   0  0
   19.1980  -14.9780    0.0000 C   0  0  2  0  0  0
   19.8900  -15.4270    0.0000 C   0  0
   20.6250  -15.0530    0.0000 N   0  0
   21.3170  -15.5020    0.0000 C   0  0
   22.0520  -15.1280    0.0000 C   0  0
   22.7440  -15.5770    0.0000 C   0  0
   23.4790  -15.2030    0.0000 N   0  0
   24.1710  -15.6520    0.0000 C   0  0
   24.9060  -15.2780    0.0000 C   0  0
   25.5980  -15.7270    0.0000 S   0  0
   26.3330  -15.3520    0.0000 S   0  0
   27.0250  -15.8020    0.0000 C   0  0
   27.7600  -15.4270    0.0000 C   0  0
   28.4520  -15.8770    0.0000 N   0  0
   29.1870  -15.5020    0.0000 C   0  0
   29.8790  -15.9520    0.0000 C   0  0
   30.6140  -15.5770    0.0000 C   0  0
   31.3060  -16.0260    0.0000 N   0  0
   32.0410  -15.6520    0.0000 C   0  0
   32.7330  -16.1010    0.0000 C   0  0  1  0  0  0
   33.4680  -15.7270    0.0000 C   0  0
   34.2030  -15.3520    0.0000 C   0  0
   34.8950  -15.8020    0.0000 O   0  0
   17.0360  -15.2780    0.0000 O   0  0
   18.0890  -14.6170    0.0000 C   0  0
   18.8380  -16.0870    0.0000 C   0  0
   19.2420  -14.1540    0.0000 O   0  0
   19.8470  -16.2510    0.0000 O   0  0
   22.7010  -16.4010    0.0000 O   0  0
   29.2300  -14.6780    0.0000 O   0  0
   32.0840  -14.8280    0.0000 O   0  0
   32.6900  -16.9250    0.0000 O   0  0
   33.0940  -14.9920    0.0000 C   0  0
   33.8420  -16.4620    0.0000 C   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  2 27  1  0
  2 28  1  0
  3  4  1  0
  3 29  1  1
  4  5  1  0
  4 30  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 31  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 32  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 33  2  0
 22 23  1  0
 22 34  1  1
 23 24  1  0
 23 35  1  0
 23 36  1  0
 24 25  1  0
M  END
> <Synonyms>
D-Pantethine

> <Source_Id>
HMDB03828

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Pantethine

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO

> <MMDid>
12947

> <Molecular_Formula>
C22H42N4O8S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.244408

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
   23.6020   -2.9970    0.0000 C   0  0
   23.6450   -3.8210    0.0000 C   0  0
   22.8670   -2.6220    0.0000 C   0  0
   22.1750   -3.0720    0.0000 N   0  0
   22.2180   -3.8950    0.0000 C   0  0
   22.9530   -4.2700    0.0000 N   0  0
   24.3720   -2.7010    0.0000 N   0  0
   24.8910   -3.3420    0.0000 C   0  0
   24.4420   -4.0340    0.0000 N   0  0
   22.8240   -1.7980    0.0000 N   0  0
   24.2880   -5.4960    0.0000 C   0  0
   24.8070   -6.1380    0.0000 C   0  0  2  0  0  0
   25.5770   -5.8420    0.0000 C   0  0  2  0  0  0
   25.5340   -5.0180    0.0000 O   0  0
   24.7370   -4.8050    0.0000 C   0  0  1  0  0  0
   23.4640   -5.5400    0.0000 O   0  0
   24.5940   -6.9340    0.0000 O   0  0
   26.2690   -6.2910    0.0000 C   0  0
   27.0040   -5.9170    0.0000 O   0  0
   23.7970   -7.1480    0.0000 P   0  0
   24.0100   -7.9450    0.0000 O   0  0
   23.5830   -6.3510    0.0000 O   0  0
   23.0000   -7.3610    0.0000 O   0  0
   27.6960   -6.3660    0.0000 P   0  0
   28.1460   -5.6740    0.0000 O   0  0
   28.3880   -6.8160    0.0000 O   0  0
   27.2470   -7.0580    0.0000 O   0  0
   29.1230   -6.4410    0.0000 P   0  0
   29.4980   -7.1760    0.0000 O   0  0
   29.8580   -6.0670    0.0000 O   0  0
   28.7490   -5.7060    0.0000 O   0  0
   37.7280   -6.0670    0.0000 C   0  0
   36.9930   -6.4410    0.0000 C   0  0
   36.3010   -5.9920    0.0000 N   0  0
   35.5660   -6.3660    0.0000 C   0  0
   34.8740   -5.9170    0.0000 C   0  0
   34.1390   -6.2910    0.0000 C   0  0
   33.4470   -5.8420    0.0000 N   0  0
   32.7120   -6.2160    0.0000 C   0  0
   32.0200   -5.7670    0.0000 C   0  0  1  0  0  0
   31.2850   -6.1420    0.0000 C   0  0
   30.5500   -6.5160    0.0000 C   0  0
   30.9110   -5.4060    0.0000 C   0  0
   31.6600   -6.8770    0.0000 C   0  0
   32.6690   -7.0400    0.0000 O   0  0
   32.0640   -4.9430    0.0000 O   0  0
   35.5230   -7.1900    0.0000 O   0  0
   38.4200   -6.5160    0.0000 S   0  0
   42.7010   -6.7410    0.0000 C   0  0
   42.0090   -6.2910    0.0000 C   0  0
   41.2740   -6.6660    0.0000 C   0  0
   40.5820   -6.2160    0.0000 C   0  0
   39.8470   -6.5910    0.0000 C   0  0
   39.1550   -6.1420    0.0000 C   0  0
   39.1980   -5.3180    0.0000 O   0  0
   40.6260   -5.3930    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 54  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 56  2  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
5-Amino-6-(5'-phosphoribitylamino)uracil
3-Oxohexanoyl-CoA
LMFA07050018

> <Source_Id>
HMDB03841
HMDB03943
LMFA07050018

> <Source>
HMDB
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Amino-6-(5'-phosphoribitylamino)uracil

> <Canonical_Smiles>
CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12948

> <Molecular_Formula>
C27H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.167645

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
   27.3430  -10.6640    0.0000 O   0  0
   26.6750   -9.3540    0.0000 O   0  0
   27.0880  -11.4480    0.0000 C   0  0
   26.2630  -11.4480    0.0000 C   0  0
   26.0080  -10.6640    0.0000 C   0  0
   27.5730  -12.1160    0.0000 C   0  0
   26.6750  -10.1790    0.0000 C   0  0
   27.2370  -12.8690    0.0000 C   0  0
  1  3  1  0
  1  7  1  0
  2  7  2  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
Gamma-Caprolactone

> <Source_Id>
HMDB03843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gamma-Caprolactone

> <Canonical_Smiles>
CCC1CCC(=O)O1

> <MMDid>
12949

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

 29 29  0  0  1  0            999 V2000
   -1.7300   -0.5130    0.0000 C   0  0  2  0  0  0
   -2.3530    0.0270    0.0000 C   0  0  1  0  0  0
   -2.1980    0.8380    0.0000 C   0  0  2  0  0  0
   -1.4180    1.1080    0.0000 C   0  0  1  0  0  0
   -0.7940    0.5680    0.0000 C   0  0  2  0  0  0
   -0.9500   -0.2430    0.0000 C   0  0  2  0  0  0
   -0.3270   -0.7830    0.0000 O   0  0
   -1.8860   -1.3230    0.0000 O   0  0
   -3.1330   -0.2430    0.0000 O   0  0
   -1.2620    1.9180    0.0000 O   0  0
   -0.0150    0.8380    0.0000 O   0  0
   -2.8210    1.3780    0.0000 O   0  0
    0.4530   -0.5130    0.0000 P   0  0
    0.1830    0.2670    0.0000 O   0  0
    0.7230   -1.2920    0.0000 O   0  0
    1.2320   -0.2430    0.0000 O   0  0
    1.8560   -0.7830    0.0000 C   0  0
    2.6360   -0.5130    0.0000 C   0  0  1  0  0  0
    3.2590   -1.0530    0.0000 C   0  0
    4.0390   -0.7830    0.0000 C   0  0
    4.1950    0.0270    0.0000 O   0  0
    4.6620   -1.3230    0.0000 O   0  0
    2.7920    0.2970    0.0000 C   0  0
    3.5710    0.5680    0.0000 O   0  0
    2.1680    0.8380    0.0000 O   0  0
   -3.7570    0.2970    0.0000 P   0  0
   -3.2160    0.9210    0.0000 O   0  0
   -4.2970   -0.3260    0.0000 O   0  0
   -4.3800    0.8380    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  6
  2  3  1  0
  2  9  1  6
  3  4  1  0
  3 12  1  1
  4  5  1  0
  4 10  1  6
  5  6  1  0
  5 11  1  1
  6  7  1  6
  7 13  1  0
  9 26  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 23  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
M  END
> <Synonyms>
1-Phosphatidyl-1D-myo-inositol 3-phosphate

> <Source_Id>
HMDB03850

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Phosphatidyl-1D-myo-inositol 3-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)OC[C@@H](CC(=O)O)C(=O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
12950

> <Molecular_Formula>
C11H20O16P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.022664

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
   25.0400   -7.7230    0.0000 O   0  0
   23.3660   -5.8630    0.0000 O   0  0
   18.5310   -8.7130    0.0000 O   0  0
   23.4030   -7.8420    0.0000 C   0  0  1  0  0  0
   23.1230   -8.6180    0.0000 C   0  0  2  0  0  0
   22.3110   -8.7630    0.0000 C   0  0  1  0  0  0
   21.7790   -8.1320    0.0000 C   0  0  1  0  0  0
   24.2280   -7.8680    0.0000 C   0  0  1  0  0  0
   22.8720   -7.2110    0.0000 C   0  0
   20.9670   -8.2770    0.0000 C   0  0  2  0  0  0
   23.7740   -9.1240    0.0000 C   0  0
   22.0590   -7.3560    0.0000 C   0  0
   24.4570   -8.6610    0.0000 C   0  0
   22.0310   -9.5390    0.0000 C   0  0
   23.7630   -7.0990    0.0000 C   0  0
   20.6870   -9.0530    0.0000 C   0  0
   21.2180   -9.6840    0.0000 C   0  0
   24.1680   -7.0460    0.0000 C   0  0
   20.4350   -7.6470    0.0000 C   0  0
   21.2470   -7.5010    0.0000 C   0  0
   19.6230   -7.7920    0.0000 C   0  0
   19.8740   -9.1980    0.0000 C   0  0
   23.4260   -6.6860    0.0000 C   0  0
   19.3430   -8.5680    0.0000 C   0  0
  8  1  1  6
  2 23  1  0
  3 24  2  0
  4  5  1  0
  4  8  1  0
  4  9  1  6
  4 15  1  1
  5  6  1  0
  5 11  1  1
  6  7  1  0
  6 14  1  6
  7 10  1  0
  7 12  1  1
  8 13  1  0
  8 18  1  1
  9 12  1  0
 10 16  1  0
 10 19  1  6
 10 20  1  1
 11 13  1  0
 14 17  1  0
 16 17  1  0
 16 22  2  0
 18 23  1  0
 19 21  1  0
 21 24  1  0
 22 24  1  0
M  END
> <Synonyms>
3a,7a-Dihydroxy-5b-cholestanate

> <Source_Id>
HMDB03851

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a-Dihydroxy-5b-cholestanate

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)CCO

> <MMDid>
12951

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
   17.0790  -12.8860    0.0000 O   0  0
   13.5060  -11.6490    0.0000 O   0  0
   14.2210  -12.8860    0.0000 O   0  0
   14.9360  -10.8240    0.0000 N   0  0
   16.3640  -11.6490    0.0000 C   0  0
   15.6500  -12.0610    0.0000 C   0  0
   17.0790  -12.0610    0.0000 C   0  0
   14.9360  -11.6490    0.0000 C   0  0  1  0  0  0
   14.2210  -12.0610    0.0000 C   0  0
   22.0800  -10.8240    0.0000 O   0  0
   22.7950  -12.0610    0.0000 O   0  0
   21.3660  -12.8860    0.0000 N   0  0
   17.7930  -11.6490    0.0000 N   0  0
   20.6510  -11.6490    0.0000 C   0  0
   21.3660  -12.0610    0.0000 C   0  0  1  0  0  0
   19.9370  -12.0610    0.0000 C   0  0
   19.2220  -11.6490    0.0000 C   0  0
   18.5080  -12.0610    0.0000 C   0  0
   22.0800  -11.6490    0.0000 C   0  0
  1  7  2  0
  2  9  1  0
  3  9  2  0
  8  4  1  1
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7 13  1  0
  8  9  1  0
 10 19  1  0
 11 19  2  0
 15 12  1  1
 13 18  1  0
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Synonyms>
Epsilon-(gamma-Glutamyl)-lysine

> <Source_Id>
HMDB03869

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Epsilon-(gamma-Glutamyl)-lysine

> <Canonical_Smiles>
N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
12952

> <Molecular_Formula>
C11H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.148122

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   -1.0380    5.5100    0.0000 C   0  0
   -1.8450    5.6810    0.0000 C   0  0  2  0  0  0
   -2.3970    5.0680    0.0000 C   0  0
   -2.1420    4.2840    0.0000 C   0  0  2  0  0  0
   -1.3350    4.1120    0.0000 C   0  0  2  0  0  0
   -0.7830    4.7250    0.0000 C   0  0
   -2.6940    3.6710    0.0000 C   0  0
   -2.4390    2.8860    0.0000 C   0  0  2  0  0  0
   -1.6320    2.7140    0.0000 C   0  0  2  0  0  0
   -1.0800    3.3280    0.0000 C   0  0  2  0  0  0
   -1.3770    1.9300    0.0000 C   0  0  1  0  0  0
   -0.5700    1.7580    0.0000 C   0  0  2  0  0  0
   -0.0180    2.3710    0.0000 C   0  0  2  0  0  0
   -0.2730    3.1560    0.0000 C   0  0
   -1.7900    1.2150    0.0000 C   0  0
   -1.2380    0.6020    0.0000 C   0  0
   -0.4840    0.9380    0.0000 C   0  0
   -0.5280    3.9410    0.0000 C   0  0
    0.2140    1.5030    0.0000 C   0  0
    0.2300    0.5250    0.0000 C   0  0  2  0  0  0
    0.2300   -0.3000    0.0000 C   0  0
    0.7890    2.2000    0.0000 O   0  0
   -2.9910    2.2730    0.0000 O   0  0
   -2.1000    6.4660    0.0000 O   0  0
    0.9450    0.9380    0.0000 C   0  0
    1.6590    0.5250    0.0000 C   0  0
    2.3740    0.9380    0.0000 C   0  0
    3.0880    0.5250    0.0000 C   0  0  2  0  0  0
    3.8030    0.9380    0.0000 C   0  0
    3.8030    1.7630    0.0000 O   0  0
    4.5170    0.5250    0.0000 O   0  0
    3.0880   -0.3000    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 24  1  6
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 18  1  1
  7  8  1  0
  9  8  1  6
  8 23  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 13 22  1  6
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 21  1  1
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 32  1  6
 29 30  1  0
 29 31  2  0
M  END
> <Synonyms>
3a,7a,12a-Trihydroxy-5b-cholestanoic acid

> <Source_Id>
HMDB03873

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a,12a-Trihydroxy-5b-cholestanoic acid

> <Canonical_Smiles>
C[C@H](CCC[C@@H](C)C(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
12953

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
   14.2510  -11.9180    0.0000 O   0  0
   14.2510  -10.2680    0.0000 O   0  0
   10.6790  -11.5060    0.0000 N   0  0
   11.3930  -11.9180    0.0000 C   0  0  2  0  0  0
   12.1080  -11.5060    0.0000 C   0  0
   10.6790  -10.6810    0.0000 C   0  0
   11.3930  -10.2680    0.0000 C   0  0
   12.1080  -10.6810    0.0000 C   0  0
   11.3930  -12.7430    0.0000 C   0  0
   12.8220  -11.9180    0.0000 C   0  0
    9.9640  -11.9180    0.0000 C   0  0
   12.8220  -10.2680    0.0000 C   0  0
   13.5370  -11.5060    0.0000 C   0  0
   13.5370  -10.6810    0.0000 C   0  0
  1 13  1  0
  2 14  1  0
  3  4  1  0
  3  6  1  0
  3 11  1  0
  4  5  1  0
  4  9  1  6
  5  8  2  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8 12  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Synonyms>
(S)-N-Methylsalsolinol
N-methylsalsolinol

> <Source_Id>
HMDB03892
CE4890

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-N-Methylsalsolinol

> <Canonical_Smiles>
C[C@@H]1N(C)CCc2cc(O)c(O)cc12

> <MMDid>
12954

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   23.4430   -6.7310    0.0000 O   0  0
   23.4900   -9.2790    0.0000 N   0  0
   24.5700  -10.0630    0.0000 N   0  0
   24.1570   -7.9690    0.0000 C   0  0
   23.4430   -7.5560    0.0000 C   0  0
   24.1570   -8.7940    0.0000 C   0  0
   23.7450  -10.0630    0.0000 C   0  0
   24.8250   -9.2790    0.0000 C   0  0
  1  5  2  0
  2  6  1  0
  2  7  1  0
  3  7  2  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  6  8  2  0
M  END
> <Synonyms>
Imidazole-4-acetaldehyde
Imidazole-4-acetaldehyde
Imidazole-4-acetaldehyde
Imidazole-4-acetaldehyde

> <Source_Id>
HMDB03905
C05130
M_im4act_c
M_im4act_m

> <Source>
HMDB
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Imidazole-4-acetaldehyde

> <Canonical_Smiles>
O=CCc1cnc[nH]1

> <MMDid>
12955

> <Molecular_Formula>
C5H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.048013

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    8.7680   -4.6940    0.0000 O   0  0
   10.0050   -3.9790    0.0000 O   0  0
   15.1850   -9.8620    0.0000 O   0  0
   15.9000  -11.1000    0.0000 O   0  0
    9.5930   -8.9810    0.0000 N   0  0
   11.6130  -11.1000    0.0000 N   0  0
   10.8120   -9.8670    0.0000 N   0  0
   10.1450  -11.0230    0.0000 N   0  0
   10.8300   -5.4080    0.0000 N   0  0
   14.4710  -11.9240    0.0000 N   0  0
    9.5930   -7.5520    0.0000 C   0  0
   10.0050   -6.8370    0.0000 C   0  0
   10.0050   -8.2660    0.0000 C   0  0
    9.5930   -6.1230    0.0000 C   0  0
   10.0050   -5.4080    0.0000 C   0  0  1  0  0  0
   10.0050   -9.6950    0.0000 C   0  0
   13.0420  -11.1000    0.0000 C   0  0
   13.7560  -10.6870    0.0000 C   0  0
   12.3280  -10.6870    0.0000 C   0  0
    9.5930  -10.4100    0.0000 C   0  0
    8.7680   -8.9810    0.0000 C   0  0
   14.4710  -11.1000    0.0000 C   0  0  1  0  0  0
   10.8990  -10.6870    0.0000 C   0  0
    8.7680  -10.4100    0.0000 C   0  0
    8.3550   -9.6950    0.0000 C   0  0
    9.5930   -4.6940    0.0000 C   0  0
   15.1850  -10.6870    0.0000 C   0  0
  1 26  1  0
  2 26  2  0
  3 27  1  0
  4 27  2  0
  5 13  1  0
  5 16  1  0
  5 21  1  0
  6 19  1  0
  6 23  1  0
  7 16  2  0
  7 23  1  0
  8 20  1  0
  8 23  2  0
 15  9  1  1
 22 10  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 26  1  0
 16 20  1  0
 17 18  1  0
 17 19  1  0
 18 22  1  0
 20 24  2  0
 21 25  2  0
 22 27  1  0
 24 25  1  0
M  END
> <Synonyms>
Pentosidine

> <Source_Id>
HMDB03933

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pentosidine

> <Canonical_Smiles>
N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(=O)O)nc12)C(=O)O

> <MMDid>
12956

> <Molecular_Formula>
C17H26N6O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.201554

$$$$

  SciTegic01210910592D

 64 66  0  0  1  0            999 V2000
   40.6570  -20.5020    0.0000 S   0  0
   53.8850  -19.3150    0.0000 P   0  0
   51.3820  -20.5020    0.0000 P   0  0
   49.9540  -20.4470    0.0000 P   0  0
   53.5620  -21.8200    0.0000 O   0  0
   54.4760  -19.8900    0.0000 O   0  0
   55.6250  -21.2700    0.0000 O   0  0
   52.0800  -20.9420    0.0000 O   0  0
   54.4600  -18.7240    0.0000 O   0  0
   53.2940  -18.7400    0.0000 O   0  0
   50.6840  -20.0620    0.0000 O   0  0
   53.3100  -19.9070    0.0000 O   0  0
   49.2240  -20.8320    0.0000 O   0  0
   51.8220  -19.8040    0.0000 O   0  0
   50.9420  -21.2000    0.0000 O   0  0
   47.0350  -21.9860    0.0000 O   0  0
   50.3390  -21.1770    0.0000 O   0  0
   49.5690  -19.7170    0.0000 O   0  0
   46.4000  -19.8980    0.0000 O   0  0
   38.4680  -21.6560    0.0000 O   0  0
   43.5440  -19.7880    0.0000 O   0  0
   39.8950  -21.7110    0.0000 O   0  0
   54.6690  -22.7880    0.0000 N   0  0
   55.5230  -23.8140    0.0000 N   0  0
   53.4160  -23.6270    0.0000 N   0  0
   53.6590  -25.0350    0.0000 N   0  0
   55.0000  -25.5280    0.0000 N   0  0
   45.6390  -21.1070    0.0000 N   0  0
   42.7830  -20.9970    0.0000 N   0  0
   54.2740  -20.6900    0.0000 C   0  0  1  0  0  0
   54.8020  -21.3240    0.0000 C   0  0  2  0  0  0
   53.5080  -20.9970    0.0000 C   0  0  1  0  0  0
   54.3620  -22.0220    0.0000 C   0  0  1  0  0  0
   52.8100  -20.5570    0.0000 C   0  0
   54.2290  -23.4860    0.0000 C   0  0
   55.4680  -22.9910    0.0000 C   0  0
   54.7570  -24.1200    0.0000 C   0  0
   47.7960  -20.7770    0.0000 C   0  0
   54.4720  -24.8940    0.0000 C   0  0
   47.0670  -21.1620    0.0000 C   0  0  2  0  0  0
   48.5260  -20.3920    0.0000 C   0  0
   53.1310  -24.4010    0.0000 C   0  0
   48.1810  -21.5070    0.0000 C   0  0
   47.4120  -20.0470    0.0000 C   0  0
   46.3680  -20.7220    0.0000 C   0  0
   34.9450  -20.2820    0.0000 C   0  0
   34.2160  -20.6670    0.0000 C   0  0
   35.6440  -20.7220    0.0000 C   0  0
   33.5180  -20.2270    0.0000 C   0  0
   36.3730  -20.3370    0.0000 C   0  0
   32.7880  -20.6120    0.0000 C   0  0
   37.0710  -20.7770    0.0000 C   0  0
   32.0900  -20.1720    0.0000 C   0  0
   44.9410  -20.6670    0.0000 C   0  0
   37.8010  -20.3920    0.0000 C   0  0
   31.3600  -20.5570    0.0000 C   0  0
   44.2110  -21.0520    0.0000 C   0  0
   38.4990  -20.8320    0.0000 C   0  0
   30.6620  -20.1170    0.0000 C   0  0
   43.5130  -20.6120    0.0000 C   0  0
   39.2290  -20.4470    0.0000 C   0  0
   42.0850  -20.5570    0.0000 C   0  0
   39.9270  -20.8870    0.0000 C   0  0
   41.3550  -20.9420    0.0000 C   0  0
  1 63  1  0
  1 64  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 32  1  0
  5 33  1  0
 30  6  1  1
 31  7  1  1
  8 34  1  0
 13 41  1  0
 40 16  1  1
 19 45  2  0
 20 58  2  0
 21 60  2  0
 22 63  2  0
 33 23  1  6
 23 35  1  0
 23 36  1  0
 24 36  2  0
 24 37  1  0
 25 35  2  0
 25 42  1  0
 26 39  1  0
 26 42  2  0
 27 39  1  0
 28 45  1  0
 28 54  1  0
 29 60  1  0
 29 62  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  6
 35 37  1  0
 37 39  2  0
 38 40  1  0
 38 41  1  0
 38 43  1  0
 38 44  1  0
 40 45  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
 58 61  1  0
 61 63  1  0
 62 64  1  0
M  END
> <Synonyms>
3-Oxotetradecanoyl-CoA

> <Source_Id>
HMDB03935

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxotetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12957

> <Molecular_Formula>
C35H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.292845

$$$$

  SciTegic01210910592D

 60 62  0  0  1  0            999 V2000
   31.7310  -20.7750    0.0000 S   0  0
   44.9660  -19.6660    0.0000 P   0  0
   42.4560  -20.8380    0.0000 P   0  0
   41.0280  -20.7750    0.0000 P   0  0
   44.6280  -22.1690    0.0000 O   0  0
   45.5540  -20.2450    0.0000 O   0  0
   46.6940  -21.6310    0.0000 O   0  0
   43.1510  -21.2820    0.0000 O   0  0
   45.5440  -19.0780    0.0000 O   0  0
   44.3780  -19.0870    0.0000 O   0  0
   41.7600  -20.3940    0.0000 O   0  0
   44.3870  -20.2540    0.0000 O   0  0
   40.2960  -21.1550    0.0000 O   0  0
   42.8990  -20.1420    0.0000 O   0  0
   42.0120  -21.5330    0.0000 O   0  0
   38.1000  -22.2960    0.0000 O   0  0
   41.4080  -21.5070    0.0000 O   0  0
   40.6480  -20.0420    0.0000 O   0  0
   37.4770  -20.2040    0.0000 O   0  0
   29.5340  -21.9160    0.0000 O   0  0
   34.6220  -20.0770    0.0000 O   0  0
   30.9620  -21.9790    0.0000 O   0  0
   45.7290  -23.1440    0.0000 N   0  0
   46.5770  -24.1740    0.0000 N   0  0
   44.4710  -23.9750    0.0000 N   0  0
   44.7060  -25.3840    0.0000 N   0  0
   46.0440  -25.8860    0.0000 N   0  0
   36.7090  -21.4090    0.0000 N   0  0
   33.8540  -21.2820    0.0000 N   0  0
   45.3460  -21.0430    0.0000 C   0  0  2  0  0  0
   45.8710  -21.6800    0.0000 C   0  0
   44.5780  -21.3450    0.0000 C   0  0  1  0  0  0
   45.4270  -22.3760    0.0000 C   0  0  1  0  0  0
   43.8830  -20.9010    0.0000 C   0  0
   45.2850  -23.8390    0.0000 C   0  0
   46.5270  -23.3510    0.0000 C   0  0
   45.8090  -24.4760    0.0000 C   0  0
   38.8680  -21.0920    0.0000 C   0  0
   45.5200  -25.2490    0.0000 C   0  0
   38.1360  -21.4720    0.0000 C   0  0  2  0  0  0
   39.6000  -20.7110    0.0000 C   0  0
   39.2490  -21.8240    0.0000 C   0  0
   38.4880  -20.3600    0.0000 C   0  0
   44.1820  -24.7470    0.0000 C   0  0
   37.4410  -21.0280    0.0000 C   0  0
   28.1440  -21.0280    0.0000 C   0  0
   27.4480  -20.5840    0.0000 C   0  0
   28.8760  -20.6480    0.0000 C   0  0
   26.7160  -20.9650    0.0000 C   0  0
   29.5710  -21.0920    0.0000 C   0  0  1  0  0  0
   36.0130  -20.9650    0.0000 C   0  0
   26.0210  -20.5210    0.0000 C   0  0
   30.3030  -20.7110    0.0000 C   0  0
   35.2810  -21.3450    0.0000 C   0  0
   25.2880  -20.9010    0.0000 C   0  0
   24.5930  -20.4580    0.0000 C   0  0
   34.5860  -20.9010    0.0000 C   0  0
   30.9990  -21.1550    0.0000 C   0  0
   33.1580  -20.8380    0.0000 C   0  0
   32.4260  -21.2180    0.0000 C   0  0
  1 58  1  0
  1 60  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 32  1  0
  5 33  1  0
 30  6  1  6
  7 31  1  0
  8 34  1  0
 13 41  1  0
 40 16  1  1
 19 45  2  0
 50 20  1  1
 21 57  2  0
 22 58  2  0
 33 23  1  6
 23 35  1  0
 23 36  1  0
 24 36  2  0
 24 37  1  0
 25 35  2  0
 25 44  1  0
 26 39  1  0
 26 44  2  0
 27 39  1  0
 28 45  1  0
 28 51  1  0
 29 57  1  0
 29 59  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  6
 35 37  1  0
 37 39  2  0
 38 40  1  0
 38 41  1  0
 38 42  1  0
 38 43  1  0
 40 45  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 52  1  0
 50 53  1  0
 51 54  1  0
 52 55  1  0
 53 58  1  0
 54 57  1  0
 55 56  1  0
 59 60  1  0
M  END
> <Synonyms>
(S)-Hydroxydecanoyl-CoA
LMFA07050014

> <Source_Id>
HMDB03938
LMFA07050014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Hydroxydecanoyl-CoA

> <Canonical_Smiles>
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12958

> <Molecular_Formula>
C31H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.245895

$$$$

  SciTegic01210910592D

 58 60  0  0  1  0            999 V2000
   17.2950   -0.6190    0.0000 C   0  0
   17.3420   -1.4430    0.0000 C   0  0
   16.5580   -0.2480    0.0000 C   0  0
   15.8690   -0.7000    0.0000 N   0  0
   15.9150   -1.5240    0.0000 C   0  0
   16.6520   -1.8950    0.0000 N   0  0
   18.0640   -0.3200    0.0000 N   0  0
   18.5860   -0.9590    0.0000 C   0  0
   18.1400   -1.6530    0.0000 N   0  0
   16.5120    0.5760    0.0000 N   0  0
   17.9920   -3.1160    0.0000 C   0  0
   18.5140   -3.7550    0.0000 C   0  0  2  0  0  0
   19.2830   -3.4560    0.0000 C   0  0  2  0  0  0
   19.2360   -2.6320    0.0000 O   0  0
   18.4390   -2.4220    0.0000 C   0  0  1  0  0  0
   17.1690   -3.1620    0.0000 O   0  0
   18.3040   -4.5520    0.0000 O   0  0
   19.9770   -3.9020    0.0000 C   0  0
   20.7100   -3.5240    0.0000 O   0  0
   17.5080   -4.7690    0.0000 P   0  0
   17.7250   -5.5650    0.0000 O   0  0
   17.2910   -3.9730    0.0000 O   0  0
   16.7120   -4.9860    0.0000 O   0  0
   21.4040   -3.9710    0.0000 P   0  0
   21.8510   -3.2770    0.0000 O   0  0
   22.0980   -4.4170    0.0000 O   0  0
   20.9580   -4.6640    0.0000 O   0  0
   22.8320   -4.0390    0.0000 P   0  0
   23.2090   -4.7730    0.0000 O   0  0
   23.5650   -3.6620    0.0000 O   0  0
   22.4540   -3.3060    0.0000 O   0  0
   31.4350   -3.6270    0.0000 C   0  0
   30.7020   -4.0050    0.0000 C   0  0
   30.0080   -3.5590    0.0000 N   0  0
   29.2740   -3.9360    0.0000 C   0  0
   28.5800   -3.4900    0.0000 C   0  0
   27.8470   -3.8680    0.0000 C   0  0
   27.1530   -3.4210    0.0000 N   0  0
   26.4200   -3.7990    0.0000 C   0  0
   25.7260   -3.3530    0.0000 C   0  0  1  0  0  0
   24.9920   -3.7300    0.0000 C   0  0
   24.2590   -4.1080    0.0000 C   0  0
   24.6150   -2.9970    0.0000 C   0  0
   25.3700   -4.4640    0.0000 C   0  0
   26.3800   -4.6230    0.0000 O   0  0
   25.7650   -2.5290    0.0000 O   0  0
   29.2350   -4.7600    0.0000 O   0  0
   32.1290   -4.0740    0.0000 S   0  0
   32.8620   -3.6960    0.0000 C   0  0
   33.5560   -4.1420    0.0000 C   0  0
   34.2900   -3.7650    0.0000 C   0  0  2  0  0  0
   34.9830   -4.2110    0.0000 C   0  0
   35.7170   -3.8330    0.0000 C   0  0
   36.4110   -4.2800    0.0000 C   0  0
   37.1440   -3.9020    0.0000 C   0  0
   37.8380   -4.3480    0.0000 C   0  0
   32.9020   -2.8720    0.0000 O   0  0
   34.3290   -2.9410    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 49  1  0
 49 50  1  0
 49 57  2  0
 50 51  1  0
 51 52  1  0
 51 58  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
(S)-Hydroxyoctanoyl-CoA

> <Source_Id>
HMDB03940

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Hydroxyoctanoyl-CoA

> <Canonical_Smiles>
CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12959

> <Molecular_Formula>
C29H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.214595

$$$$

  SciTegic01210910592D

 65 67  0  0  1  0            999 V2000
   26.5720  -11.9550    0.0000 O   0  0
   26.6240  -11.1320    0.0000 C   0  0
   25.9380  -10.6750    0.0000 C   0  0
   25.1980  -11.0410    0.0000 C   0  0
   24.5120  -10.5830    0.0000 C   0  0
   23.7720  -10.9490    0.0000 C   0  0
   23.0860  -10.4920    0.0000 C   0  0
   22.3460  -10.8580    0.0000 C   0  0
   21.6600  -10.4000    0.0000 C   0  0
   20.9200  -10.7660    0.0000 C   0  0
   20.2340  -10.3090    0.0000 C   0  0
   19.4940  -10.6750    0.0000 C   0  0
   18.8080  -10.2170    0.0000 C   0  0
   18.0680  -10.5830    0.0000 C   0  0
   17.3820  -10.1260    0.0000 C   0  0
   16.6420  -10.4920    0.0000 C   0  0
   15.9560  -10.0340    0.0000 C   0  0
   42.3080  -11.9160    0.0000 N   0  0
   41.4830  -11.9500    0.0000 C   0  0  1  0  0  0
   41.0260  -12.6370    0.0000 C   0  0  1  0  0  0
   40.9720  -11.3030    0.0000 O   0  0
   40.2320  -12.4140    0.0000 C   0  0  1  0  0  0
   40.1980  -11.5890    0.0000 C   0  0  1  0  0  0
   39.5110  -11.1320    0.0000 C   0  0
   38.7720  -11.4980    0.0000 O   0  0
   39.5840  -12.9250    0.0000 O   0  0
   38.8180  -12.6210    0.0000 P   0  0
   38.5130  -13.3880    0.0000 O   0  0
   39.1220  -11.8540    0.0000 O   0  5
   38.0510  -12.3160    0.0000 O   0  5
   43.5930  -12.2770    0.0000 C   0  0
   42.8190  -12.5640    0.0000 C   0  0
   44.2280  -12.8040    0.0000 C   0  0
   42.6810  -13.3770    0.0000 N   0  0
   44.0890  -13.6170    0.0000 N   0  0
   43.3160  -13.9040    0.0000 C   0  0
   42.7650  -11.2300    0.0000 C   0  0
   43.5590  -11.4530    0.0000 N   0  0
   45.0020  -12.5170    0.0000 N   0  0
   41.3120  -13.4100    0.0000 O   0  0
   37.3990  -10.5830    0.0000 O   0  0
   38.5430  -10.3540    0.0000 O   0  0
   37.6280  -11.7270    0.0000 O   0  5
   38.0850  -11.0410    0.0000 P   0  0
   37.0250  -11.6880    0.0000 O   0  0
   36.2940  -10.2100    0.0000 O   0  5
   35.9200  -11.3150    0.0000 O   0  0
   36.6590  -10.9490    0.0000 P   0  0
   35.2330  -10.8580    0.0000 C   0  0
   34.4940  -11.2240    0.0000 C   0  0
   34.1280  -10.4840    0.0000 C   0  0
   34.8600  -11.9630    0.0000 C   0  0
   33.7550  -11.5890    0.0000 C   0  0  2  0  0  0
   33.1210  -10.3090    0.0000 O   0  0
   33.0680  -11.1320    0.0000 C   0  0
   33.7020  -12.4130    0.0000 O   0  0
   32.3290  -11.4980    0.0000 N   0  0
   31.6420  -11.0410    0.0000 C   0  0
   30.9030  -11.4060    0.0000 C   0  0
   30.2160  -10.9490    0.0000 C   0  0
   29.4770  -11.3150    0.0000 N   0  0
   30.2690  -10.1260    0.0000 O   0  0
   28.7900  -10.8580    0.0000 C   0  0
   28.0500  -11.2240    0.0000 C   0  0
   27.3640  -10.7660    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  2 65  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  1
 18 32  1  0
 18 37  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 40  1  6
 21 23  1  0
 22 23  1  0
 22 26  1  6
 23 24  1  1
 24 25  1  0
 25 44  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 32  2  0
 31 33  1  0
 31 38  1  0
 32 34  1  0
 33 35  2  0
 33 39  1  0
 34 36  2  0
 35 36  1  0
 37 38  2  0
 41 44  1  0
 41 48  1  0
 42 44  2  0
 43 44  1  0
 45 48  2  0
 46 48  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 53 55  1  0
 53 56  1  1
 54 55  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  4  29  -1  30  -1  43  -1  46  -1
M  END
> <Synonyms>
(2E)-Hexadecenoyl-CoA

> <Source_Id>
HMDB03945

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(2E)-Hexadecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
12960

> <Molecular_Formula>
C37H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
999.295734

$$$$

  SciTegic01210910592D

 72 74  0  0  1  0            999 V2000
   42.9840  -10.9620    0.0000 S   0  0
   29.7450   -9.9020    0.0000 P   0  0
   32.2590  -11.0650    0.0000 P   0  0
   33.6860  -10.9960    0.0000 P   0  0
   30.0910  -12.4040    0.0000 O   0  0
   29.1590  -10.4830    0.0000 O   0  0
   28.0230  -11.8730    0.0000 O   0  0
   31.5650  -11.5110    0.0000 O   0  0
   29.1640   -9.3170    0.0000 O   0  0
   30.3300   -9.3220    0.0000 O   0  0
   30.3260  -10.4880    0.0000 O   0  0
   32.9530  -10.6190    0.0000 O   0  0
   31.8130  -10.3710    0.0000 O   0  0
   34.4200  -11.3740    0.0000 O   0  0
   32.7050  -11.7590    0.0000 O   0  0
   36.6200  -12.5070    0.0000 O   0  0
   33.3090  -11.7300    0.0000 O   0  0
   34.0640  -10.2630    0.0000 O   0  0
   37.2350  -10.4130    0.0000 O   0  0
   40.0890  -10.2750    0.0000 O   0  0
   43.7570  -12.1640    0.0000 O   0  0
   28.9940  -13.3830    0.0000 N   0  0
   28.9190  -14.7160    0.0000 N   0  0
   27.5070  -13.1410    0.0000 N   0  0
   26.7230  -14.3360    0.0000 N   0  0
   27.3660  -15.6120    0.0000 N   0  0
   38.0080  -11.6140    0.0000 N   0  0
   40.8620  -11.4770    0.0000 N   0  0
   29.3690  -11.2810    0.0000 C   0  0  2  0  0  0
   28.8470  -11.9200    0.0000 C   0  0
   30.1380  -11.5800    0.0000 C   0  0  1  0  0  0
   29.2930  -12.6140    0.0000 C   0  0  1  0  0  0
   30.8320  -11.1340    0.0000 C   0  0
   28.1970  -13.5930    0.0000 C   0  0
   29.4410  -14.0770    0.0000 C   0  0
   28.1500  -14.4160    0.0000 C   0  0
   27.4130  -14.7880    0.0000 C   0  0
   35.8470  -11.3050    0.0000 C   0  0
   26.7700  -13.5120    0.0000 C   0  0
   35.1140  -10.9280    0.0000 C   0  0
   36.5800  -11.6830    0.0000 C   0  0  2  0  0  0
   36.2250  -10.5720    0.0000 C   0  0
   35.4690  -12.0390    0.0000 C   0  0
   37.2740  -11.2370    0.0000 C   0  0
   38.7020  -11.1680    0.0000 C   0  0
   39.4350  -11.5460    0.0000 C   0  0
   40.1290  -11.0990    0.0000 C   0  0
   45.8380  -10.8250    0.0000 C   0  0
   46.5720  -11.2020    0.0000 C   0  0
   45.1440  -11.2710    0.0000 C   0  0
   47.2650  -10.7560    0.0000 C   0  0
   41.5560  -11.0310    0.0000 C   0  0
   44.4110  -10.8930    0.0000 C   0  0
   47.9990  -11.1340    0.0000 C   0  0
   42.2900  -11.4080    0.0000 C   0  0
   43.7170  -11.3400    0.0000 C   0  0
   48.6930  -10.6870    0.0000 C   0  0
   49.4260  -11.0650    0.0000 C   0  0
   49.4660  -11.8890    0.0000 C   0  0
   47.5030  -15.7000    0.0000 C   0  0
   46.8090  -16.1470    0.0000 C   0  0
   48.2370  -16.0780    0.0000 C   0  0
   46.0760  -15.7690    0.0000 C   0  0
   50.1990  -12.2670    0.0000 C   0  0
   48.9300  -15.6320    0.0000 C   0  0
   45.3820  -16.2150    0.0000 C   0  0
   50.2390  -13.0910    0.0000 C   0  0
   49.5450  -13.5370    0.0000 C   0  0
   48.8910  -14.8080    0.0000 C   0  0
   48.1570  -14.4300    0.0000 C   0  0
   48.8120  -13.1600    0.0000 C   0  0
   48.1180  -13.6060    0.0000 C   0  0
  1 55  1  0
  1 56  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 11  2  0
  3  8  1  0
  3 12  1  0
  3 13  1  0
  3 15  2  0
  4 12  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  1
  7 30  1  0
  8 33  1  0
 14 40  1  0
 41 16  1  6
 19 44  2  0
 20 47  2  0
 21 56  2  0
 32 22  1  1
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 39  1  0
 25 37  1  0
 25 39  2  0
 26 37  1  0
 27 44  1  0
 27 45  1  0
 28 47  1  0
 28 52  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  1
 34 36  1  0
 36 37  2  0
 38 40  1  0
 38 41  1  0
 38 42  1  0
 38 43  1  0
 41 44  1  0
 45 46  1  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 53  1  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 57 58  2  0
 58 59  1  0
 59 64  1  0
 60 61  1  0
 60 62  1  0
 61 63  1  0
 62 65  1  0
 63 66  1  0
 64 67  2  0
 65 69  2  0
 67 68  1  0
 68 71  1  0
 69 70  1  0
 70 72  1  0
 71 72  2  0
M  END
> <Synonyms>
8Z,11Z,14Z-eicosatrienoyl-CoA
LMFA07050011

> <Source_Id>
HMDB03947
LMFA07050011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8Z,11Z,14Z-eicosatrienoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12961

> <Molecular_Formula>
C44H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1095.39183

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   23.1140  -11.1680    0.0000 O   0  0
   25.2090  -11.5810    0.0000 O   0  0
   24.1540  -13.0330    0.0000 O   0  0
   22.5330  -13.2990    0.0000 O   0  0
   25.6530   -7.8110    0.0000 O   0  0
   24.1540  -10.1290    0.0000 N   0  3
   24.1540   -8.7940    0.0000 N   0  0
   25.6530  -10.2860    0.0000 N   0  0
   26.3670   -9.0490    0.0000 N   0  0
   23.8990  -10.9130    0.0000 C   0  0
   24.3840  -11.5810    0.0000 C   0  0  1  0  0  0
   23.8990  -12.2480    0.0000 C   0  0  1  0  0  0
   23.1140  -11.9930    0.0000 C   0  0  1  0  0  0
   22.4470  -12.4780    0.0000 C   0  0
   24.9380   -9.8740    0.0000 C   0  0
   23.6690   -9.4610    0.0000 C   0  0
   24.9380   -9.0490    0.0000 C   0  0
   23.8990   -8.0090    0.0000 C   0  0
   25.6530   -8.6360    0.0000 C   0  0
   26.3670   -9.8740    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
 11  2  1  6
 12  3  1  6
  4 14  1  0
  5 19  2  0
  6 10  1  0
  6 15  1  0
  6 16  2  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 15  1  0
  8 20  1  0
  9 19  1  0
  9 20  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 15 17  2  0
 17 19  1  0
M  CHG  1   6   1
M  END
> <Synonyms>
7-Methylinosine

> <Source_Id>
HMDB03950

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-Methylinosine

> <Canonical_Smiles>
Cn1c[n+](C2O[C@H](CO)[C@@H](O)[C@H]2O)c3NC=NC(=O)c13

> <MMDid>
12962

> <Molecular_Formula>
C11H15N4O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
283.104795

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   27.4540   -6.0890    0.0000 S   0  0
   13.6840   -6.7500    0.0000 P   0  0
   16.7360   -6.5020    0.0000 P   0  0
   18.1660   -6.5020    0.0000 P   0  0
   15.9750   -7.8110    0.0000 O   0  0
   13.8560   -7.5560    0.0000 O   0  0
   14.4100   -9.2640    0.0000 O   0  0
   16.0220   -6.0890    0.0000 O   0  0
   14.4910   -6.5780    0.0000 O   0  0
   12.8770   -6.9210    0.0000 O   0  0
   17.4510   -6.9140    0.0000 O   0  0
   13.5120   -5.9420    0.0000 O   0  0
   16.3240   -7.2160    0.0000 O   0  0
   18.8800   -6.0890    0.0000 O   0  0
   17.1490   -5.7870    0.0000 O   0  0
   21.0230   -4.8520    0.0000 O   0  0
   17.7530   -5.7870    0.0000 O   0  0
   18.5780   -7.2160    0.0000 O   0  0
   21.7380   -6.9140    0.0000 O   0  0
   24.5960   -6.9140    0.0000 O   0  0
   28.1680   -4.8520    0.0000 O   0  0
   16.2050   -9.2640    0.0000 N   0  0
   17.2850  -10.0480    0.0000 N   0  0
   15.1960  -10.3840    0.0000 N   0  0
   15.7780  -11.6890    0.0000 N   0  0
   17.1990  -11.8380    0.0000 N   0  0
   22.4520   -5.6760    0.0000 N   0  0
   25.3100   -5.6760    0.0000 N   0  0
   14.6400   -7.8110    0.0000 C   0  0  2  0  0  0
   14.8950   -8.5960    0.0000 C   0  0
   15.3080   -7.3260    0.0000 C   0  0  1  0  0  0
   15.7200   -8.5960    0.0000 C   0  0  1  0  0  0
   15.3080   -6.5020    0.0000 C   0  0
   15.9500  -10.0480    0.0000 C   0  0
   17.0300   -9.2640    0.0000 C   0  0
   16.6180  -10.5330    0.0000 C   0  0
   16.5310  -11.3540    0.0000 C   0  0
   20.3090   -6.0890    0.0000 C   0  0
   15.1100  -11.2040    0.0000 C   0  0
   19.5940   -6.5020    0.0000 C   0  0
   21.0230   -5.6760    0.0000 C   0  0  2  0  0  0
   19.8960   -5.3740    0.0000 C   0  0
   20.7210   -6.8040    0.0000 C   0  0
   21.7380   -6.0890    0.0000 C   0  0
   23.1670   -6.0890    0.0000 C   0  0
   23.8810   -5.6760    0.0000 C   0  0
   24.5960   -6.0890    0.0000 C   0  0
   26.0250   -6.0890    0.0000 C   0  0
   26.7390   -5.6760    0.0000 C   0  0
   29.5970   -7.3260    0.0000 C   0  0
   29.5970   -8.1520    0.0000 C   0  0
   30.3120   -6.9140    0.0000 C   0  0
   28.8820   -8.5640    0.0000 C   0  0
   28.8820   -6.0890    0.0000 C   0  0
   28.1680   -5.6760    0.0000 C   0  0
   29.5970   -5.6760    0.0000 C   0  0
   31.0260   -7.3260    0.0000 C   0  0
   28.8820   -9.3890    0.0000 C   0  0
   30.3120   -6.0890    0.0000 C   0  0
   29.5970   -9.8020    0.0000 C   0  0
   30.3120   -9.3890    0.0000 C   0  0
   31.0260   -5.6760    0.0000 C   0  0
   31.7400   -6.0890    0.0000 C   0  0
   31.0260   -9.8020    0.0000 C   0  0
   31.7400   -6.9140    0.0000 C   0  0
   31.7400   -8.5640    0.0000 C   0  0
   31.7400   -9.3890    0.0000 C   0  0
   32.4550   -7.3260    0.0000 C   0  0
   32.4550   -8.1520    0.0000 C   0  0
  1 49  1  0
  1 55  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  3 15  2  0
  4 11  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  1
  7 30  1  0
  8 33  1  0
 14 40  1  0
 41 16  1  1
 19 44  2  0
 20 47  2  0
 21 55  2  0
 32 22  1  1
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 39  1  0
 25 37  1  0
 25 39  2  0
 26 37  1  0
 27 44  1  0
 27 45  1  0
 28 47  1  0
 28 48  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  1
 34 36  1  0
 36 37  2  0
 38 40  1  0
 38 41  1  0
 38 42  1  0
 38 43  1  0
 41 44  1  0
 45 46  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 51 53  1  0
 52 57  1  0
 53 58  1  0
 54 55  1  0
 54 56  1  0
 56 59  1  0
 58 60  2  0
 59 62  1  0
 60 61  1  0
 61 64  1  0
 62 63  2  0
 63 65  1  0
 64 67  2  0
 65 68  1  0
 66 67  1  0
 66 69  1  0
 68 69  2  0
M  END
> <Synonyms>
5Z,8Z,11Z,14Z-eicosatetraenonyl-CoA
Arachidonyl-CoA
LMFA07050007

> <Source_Id>
HMDB03951
HMDB06523
LMFA07050007

> <Source>
HMDB
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5Z,8Z,11Z,14Z-eicosatetraenonyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12963

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   33.7100  -10.7250    0.0000 O   0  0
   28.5700  -13.4820    0.0000 O   0  0
   27.5070  -12.2210    0.0000 O   0  0
   32.0990  -12.1250    0.0000 C   0  0
   32.3790  -11.3490    0.0000 C   0  0  2  0  0  0
   31.2870  -12.2700    0.0000 C   0  0
   30.7550  -11.6400    0.0000 C   0  0
   29.9430  -11.7850    0.0000 C   0  0  2  0  0  0
   31.8470  -10.7190    0.0000 C   0  0
   31.0350  -10.8640    0.0000 C   0  0
   33.2040  -11.3760    0.0000 C   0  0  2  0  0  0
   32.7500  -12.6320    0.0000 C   0  0
   31.0060  -13.0460    0.0000 C   0  0
   33.4330  -12.1690    0.0000 C   0  0
   29.6630  -12.5610    0.0000 C   0  0
   30.1940  -13.1920    0.0000 C   0  0
   32.7390  -10.6070    0.0000 C   0  0
   29.4110  -11.1540    0.0000 C   0  0
   30.2230  -11.0090    0.0000 C   0  0
   28.5990  -11.3000    0.0000 C   0  0
   28.8500  -12.7060    0.0000 C   0  0
   28.3190  -12.0750    0.0000 C   0  0
 11  1  1  1
  2 21  1  0
  3 22  2  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  5  9  1  6
  5 11  1  0
  5 17  1  1
  6  7  1  0
  6 13  1  0
  7  8  1  0
  7 10  1  0
  8 15  1  0
  8 18  1  6
  8 19  1  1
  9 10  1  0
 11 14  1  0
 12 14  1  0
 13 16  1  0
 15 16  1  0
 15 21  2  0
 18 20  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Synonyms>
7a-Hydroxytestosterone

> <Source_Id>
HMDB03956

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a-Hydroxytestosterone

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4=C(O)C(=O)CC[C@]34C)C1CC[C@@H]2O

> <MMDid>
12964

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   29.9430   -9.2900    0.0000 O   0  0
   23.7390  -10.7860    0.0000 O   0  0
   28.3320  -10.6910    0.0000 C   0  0  1  0  0  0
   28.6120   -9.9150    0.0000 C   0  0  2  0  0  0
   27.5190  -10.8360    0.0000 C   0  0  1  0  0  0
   26.9880  -10.2050    0.0000 C   0  0  1  0  0  0
   26.1760  -10.3510    0.0000 C   0  0  2  0  0  0
   28.0800   -9.2840    0.0000 C   0  0
   27.2680   -9.4300    0.0000 C   0  0
   29.4360   -9.9420    0.0000 C   0  0  1  0  0  0
   28.9830  -11.1970    0.0000 C   0  0
   27.2390  -11.6120    0.0000 C   0  0
   29.6660  -10.7340    0.0000 C   0  0
   25.8950  -11.1270    0.0000 C   0  0
   26.4270  -11.7570    0.0000 C   0  0
   28.9720   -9.1730    0.0000 C   0  0
   25.6440   -9.7200    0.0000 C   0  0
   26.4560   -9.5750    0.0000 C   0  0
   24.8320   -9.8650    0.0000 C   0  0
   25.0830  -11.2720    0.0000 C   0  0
   24.5510  -10.6410    0.0000 C   0  0
 10  1  1  6
  2 21  2  0
  3  4  1  0
  3  5  1  0
  3 11  1  6
  4  8  1  6
  4 10  1  0
  4 16  1  1
  5  6  1  0
  5 12  1  6
  6  7  1  0
  6  9  1  1
  7 14  1  0
  7 17  1  6
  7 18  1  1
  8  9  1  0
 10 13  1  0
 11 13  1  0
 12 15  1  0
 14 15  1  0
 14 20  2  0
 17 19  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Synonyms>
19-Oxotestosterone

> <Source_Id>
HMDB03959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
19-Oxotestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
12965

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   26.1470  -11.1960    0.0000 Se  0  0
   29.0050  -10.3700    0.0000 O   0  0
   29.7190  -11.6080    0.0000 O   0  0
   28.2900  -12.4330    0.0000 N   0  0
   28.2900  -11.6080    0.0000 C   0  0
   26.8610  -11.6080    0.0000 C   0  0
   27.5760  -11.1960    0.0000 C   0  0
   25.4320  -11.6080    0.0000 C   0  0
   29.0050  -11.1960    0.0000 C   0  0
  1  6  1  0
  1  8  1  0
  2  9  1  0
  3  9  2  0
  4  5  1  0
  5  7  1  0
  5  9  1  0
  6  7  1  0
M  END
> <Synonyms>
Selenomethionine
selenomethionine
Selenomethionine
Selenomethionine

> <Source_Id>
HMDB03966
SELENOMETHIONINE
C05335
M_selmeth_c

> <Source>
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Selenomethionine

> <Canonical_Smiles>
C[Se]CCC(N)C(=O)O

> <MMDid>
12966

> <Molecular_Formula>
C5H11NO2Se

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.0014556

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    6.3130   -0.2400    0.0000 P   0  0
    5.5980   -0.6520    0.0000 O   0  0
    6.7250   -0.9540    0.0000 O   0  0
    7.0270    0.1730    0.0000 O   0  0
    4.1690   -1.4770    0.0000 O   0  0
    2.7400   -0.6520    0.0000 O   0  0
    2.7400    0.9980    0.0000 O   0  0
    3.4550    2.2350    0.0000 O   0  0
    4.8840    0.5850    0.0000 O   0  0
    5.9000    0.4740    0.0000 O   0  0
    4.8840    2.2350    0.0000 O   0  0
    4.8840   -0.2400    0.0000 C   0  0
    4.1690   -0.6520    0.0000 C   0  0  1  0  0  0
    3.4550   -0.2400    0.0000 C   0  0  2  0  0  0
    3.4550    0.5850    0.0000 C   0  0  1  0  0  0
    4.1690    0.9980    0.0000 C   0  0  1  0  0  0
    4.1690    1.8230    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1 10  2  0
  2 12  1  0
 13  5  1  6
 14  6  1  1
 15  7  1  6
  8 17  1  0
  9 12  1  0
  9 16  1  0
 11 17  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
M  END
> <Synonyms>
D-Glucuronic acid 1-phosphate

> <Source_Id>
HMDB03976

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Glucuronic acid 1-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)C(OP(=O)(O)O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
12967

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   -3.7650    2.3160    0.0000 C   0  0
   -4.3170    1.7020    0.0000 C   0  0  1  0  0  0
   -4.0620    0.9180    0.0000 C   0  0
   -3.2550    0.7460    0.0000 C   0  0  1  0  0  0
   -2.7030    1.3600    0.0000 C   0  0  2  0  0  0
   -2.9580    2.1440    0.0000 C   0  0
   -3.0000   -0.0380    0.0000 C   0  0  1  0  0  0
   -2.1930   -0.2100    0.0000 C   0  0
   -1.6410    0.4030    0.0000 C   0  0  2  0  0  0
   -1.8960    1.1880    0.0000 C   0  0  2  0  0  0
   -0.8340    0.2320    0.0000 C   0  0  1  0  0  0
   -0.2820    0.8450    0.0000 C   0  0  2  0  0  0
   -0.5370    1.6300    0.0000 C   0  0
   -1.3440    1.8010    0.0000 C   0  0
   -0.4220   -0.4830    0.0000 C   0  0
    0.3850   -0.3110    0.0000 C   0  0
    0.4720    0.5090    0.0000 C   0  0
    1.1860    0.9220    0.0000 C   0  0  2  0  0  0
    0.3310    1.3970    0.0000 C   0  0
   -2.1510    1.9730    0.0000 C   0  0
   -3.5520   -0.6510    0.0000 O   0  0
   -5.1240    1.8740    0.0000 O   0  0
   -3.8070    0.1330    0.0000 O   0  0
    1.1860    1.7470    0.0000 C   0  0
    1.9000    0.5090    0.0000 C   0  0
    2.6150    0.9220    0.0000 C   0  0
    3.3300    0.5090    0.0000 C   0  0
    4.0440    0.9220    0.0000 C   0  0
    4.0440    1.7470    0.0000 C   0  0
    4.7580    0.5090    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 22  1  1
  4  3  1  1
  4  5  1  0
  4  7  1  0
  4 23  1  6
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  7 21  1  1
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 24  1  6
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Synonyms>
3b,5a,6b-Cholestanetriol

> <Source_Id>
HMDB03990

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3b,5a,6b-Cholestanetriol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12968

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    4.1480    1.5410    0.0000 O   0  0
    3.9610    2.5850    0.0000 O   0  0
    7.6450    1.9800    0.0000 C   0  0  2  0  0  0
    7.1130    2.6100    0.0000 C   0  0  1  0  0  0
    8.4570    2.1250    0.0000 C   0  0  1  0  0  0
    8.7370    2.9010    0.0000 C   0  0  1  0  0  0
    6.3010    2.4650    0.0000 C   0  0  2  0  0  0
    6.0200    1.6890    0.0000 C   0  0
    9.5620    2.8740    0.0000 C   0  0  2  0  0  0
    7.3930    3.3860    0.0000 C   0  0
    8.2050    3.5310    0.0000 C   0  0
    7.3640    1.2040    0.0000 C   0  0
    9.1080    1.6180    0.0000 C   0  0
    6.5520    1.0580    0.0000 C   0  0
    9.7910    2.0810    0.0000 C   0  0
    5.7690    3.0960    0.0000 C   0  0
    5.2080    1.5440    0.0000 C   0  0
    9.0970    3.6430    0.0000 C   0  0
    6.5810    3.2410    0.0000 C   0  0
    4.9570    2.9510    0.0000 C   0  0
    4.6770    2.1750    0.0000 C   0  0
   10.0680    3.5250    0.0000 C   0  0
   10.8850    3.4120    0.0000 C   0  0
  1 21  1  0
  2 21  1  0
  3  4  1  0
  3  5  1  0
  3 12  1  6
  4  7  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  1
  6  9  1  0
  6 11  1  6
  6 18  1  1
  7  8  1  0
  7 16  1  6
  7 19  1  1
  8 14  1  0
  8 17  1  0
  9 15  1  0
  9 22  1  1
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 20  1  0
 17 21  1  0
 20 21  1  0
 22 23  1  0
M  END
> <Synonyms>
Pregnanediol

> <Source_Id>
HMDB04025

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pregnanediol

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12969

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
    5.8720   -0.8190    0.0000 C   0  0
    6.1520   -0.0430    0.0000 C   0  0  1  0  0  0
    5.6200    0.5880    0.0000 C   0  0
    4.8080    0.4420    0.0000 C   0  0
    4.5280   -0.3340    0.0000 C   0  0  2  0  0  0
    5.0600   -0.9640    0.0000 C   0  0
    4.2760    1.0730    0.0000 C   0  0
    3.4640    0.9280    0.0000 C   0  0
    3.1840    0.1520    0.0000 C   0  0  2  0  0  0
    3.7160   -0.4790    0.0000 C   0  0  2  0  0  0
    2.3720    0.0070    0.0000 C   0  0  1  0  0  0
    2.0910   -0.7690    0.0000 C   0  0  2  0  0  0
    2.6230   -1.4000    0.0000 C   0  0
    3.4350   -1.2550    0.0000 C   0  0
    1.7200    0.5130    0.0000 C   0  0
    1.0380    0.0500    0.0000 C   0  0
    1.2670   -0.7420    0.0000 C   0  0  2  0  0  0
    0.7600   -1.3940    0.0000 C   0  0
    1.7320   -1.5120    0.0000 C   0  0
    4.2480   -1.1090    0.0000 C   0  0
    6.9640    0.1020    0.0000 O   0  0
   -0.0570   -1.2810    0.0000 O   0  0
    1.0710   -2.1580    0.0000 C   0  0
    0.5650   -2.8090    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 21  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 22  2  0
 18 23  1  0
 23 24  1  0
M  END
> <Synonyms>
21-Hydroxypregnenolone

> <Source_Id>
HMDB04026

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
21-Hydroxypregnenolone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <MMDid>
12970

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    4.4030   -4.8520    0.0000 O   0  0
    5.2200   -4.7400    0.0000 C   0  0
    5.5310   -3.9750    0.0000 C   0  0
    6.3490   -3.8630    0.0000 O   0  0
    8.9880   -5.8000    0.0000 C   0  0  2  0  0  0
    9.2680   -6.5760    0.0000 C   0  0
    9.5200   -5.1690    0.0000 C   0  0
   10.0800   -6.7210    0.0000 C   0  0
   10.3320   -5.3140    0.0000 C   0  0
   10.6120   -6.0900    0.0000 C   0  0
    7.6440   -6.2850    0.0000 C   0  0  2  0  0  0
    7.9240   -7.0610    0.0000 C   0  0
    8.1760   -5.6550    0.0000 C   0  0  2  0  0  0
    8.7360   -7.2060    0.0000 C   0  0
    6.5510   -5.3640    0.0000 C   0  0  2  0  0  0
    6.8320   -6.1400    0.0000 C   0  0  1  0  0  0
    7.0830   -4.7330    0.0000 C   0  0
    7.8950   -4.8790    0.0000 C   0  0
    5.7270   -5.3910    0.0000 C   0  0
    5.4980   -6.1830    0.0000 C   0  0
    6.1800   -6.6460    0.0000 C   0  0
    6.1920   -4.6220    0.0000 C   0  0
   11.4240   -6.2350    0.0000 O   0  0
    8.7070   -5.0240    0.0000 C   0  0
    8.4270   -4.2480    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  1
  5 13  1  0
  5 24  1  6
  6  8  2  0
  6 14  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 10 23  2  0
 11 12  1  1
 11 13  1  0
 11 16  1  0
 12 14  1  0
 13 18  1  6
 15 16  1  0
 15 17  1  1
 15 19  1  0
 15 22  1  6
 16 21  1  6
 17 18  1  0
 18 25  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
11-Dehydrocorticosterone

> <Source_Id>
HMDB04029

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11-Dehydrocorticosterone

> <Canonical_Smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2C(=O)CO

> <MMDid>
12971

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    5.7920   -0.5390    0.0000 C   0  0
    6.0720    0.2370    0.0000 C   0  0
    5.5400    0.8680    0.0000 C   0  0
    4.7280    0.7230    0.0000 C   0  0
    4.4480   -0.0530    0.0000 C   0  0  2  0  0  0
    4.9800   -0.6840    0.0000 C   0  0
    4.1960    1.3530    0.0000 C   0  0
    3.3840    1.2080    0.0000 C   0  0
    3.1040    0.4320    0.0000 C   0  0  2  0  0  0
    3.6360   -0.1980    0.0000 C   0  0  2  0  0  0
    2.2920    0.2870    0.0000 C   0  0  1  0  0  0
    2.0120   -0.4890    0.0000 C   0  0  2  0  0  0
    2.5430   -1.1200    0.0000 C   0  0
    3.3560   -0.9740    0.0000 C   0  0  1  0  0  0
    1.6410    0.7930    0.0000 C   0  0
    0.9580    0.3300    0.0000 C   0  0
    1.1870   -0.4620    0.0000 C   0  0  2  0  0  0
    0.4260   -0.7810    0.0000 C   0  0
    1.0660   -1.2780    0.0000 O   0  0
    1.6520   -1.2310    0.0000 C   0  0
    4.1680   -0.8290    0.0000 C   0  0
    3.8870   -1.6050    0.0000 O   0  0
    6.8840    0.3820    0.0000 O   0  0
    0.3220   -1.5990    0.0000 O   0  0
   -0.2300   -0.2810    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 23  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
 10  5  1  1
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 14 22  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  6
 18 24  2  0
 18 25  1  0
M  END
> <Synonyms>
21-Deoxycortisol

> <Source_Id>
HMDB04030

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
21-Deoxycortisol

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
12972

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
    5.9560   -0.6080    0.0000 C   0  0
    6.2360    0.1680    0.0000 C   0  0
    5.7040    0.7980    0.0000 C   0  0
    4.8920    0.6530    0.0000 C   0  0
    4.6120   -0.1230    0.0000 C   0  0  2  0  0  0
    5.1440   -0.7530    0.0000 C   0  0
    4.3600    1.2840    0.0000 C   0  0
    3.5480    1.1390    0.0000 C   0  0
    3.2680    0.3630    0.0000 C   0  0  2  0  0  0
    3.8000   -0.2680    0.0000 C   0  0  2  0  0  0
    2.4560    0.2180    0.0000 C   0  0  1  0  0  0
    2.1750   -0.5580    0.0000 C   0  0  2  0  0  0
    2.7070   -1.1890    0.0000 C   0  0
    3.5190   -1.0440    0.0000 C   0  0  1  0  0  0
    1.8040    0.7240    0.0000 C   0  0
    1.1220    0.2610    0.0000 C   0  0
    1.3510   -0.5320    0.0000 C   0  0  2  0  0  0
    0.8440   -1.1830    0.0000 C   0  0
    1.8160   -1.3010    0.0000 C   0  0
    4.3310   -0.8980    0.0000 C   0  0
    4.0510   -1.6740    0.0000 O   0  0
    7.0480    0.3130    0.0000 O   0  0
    1.1550   -1.9470    0.0000 O   0  0
    0.0270   -1.0700    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 22  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
 10  5  1  1
  5 20  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 14 21  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 23  1  0
 18 24  2  0
M  END
> <Synonyms>
11b-Hydroxyprogesterone

> <Source_Id>
HMDB04031

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11b-Hydroxyprogesterone

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)O

> <MMDid>
12973

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   -3.7250    1.8800    0.0000 C   0  0
   -4.2770    1.2670    0.0000 C   0  0  1  0  0  0
   -4.0220    0.4830    0.0000 C   0  0
   -3.2150    0.3110    0.0000 C   0  0
   -2.6630    0.9240    0.0000 C   0  0  2  0  0  0
   -2.9180    1.7090    0.0000 C   0  0
   -2.9600   -0.4740    0.0000 C   0  0
   -2.1530   -0.6450    0.0000 C   0  0
   -1.6010   -0.0320    0.0000 C   0  0  2  0  0  0
   -1.8560    0.7530    0.0000 C   0  0  2  0  0  0
   -0.7940   -0.2030    0.0000 C   0  0  1  0  0  0
   -0.2420    0.4100    0.0000 C   0  0  2  0  0  0
   -0.4970    1.1940    0.0000 C   0  0
   -1.3040    1.3660    0.0000 C   0  0
   -0.3810   -0.9180    0.0000 C   0  0
    0.4260   -0.7460    0.0000 C   0  0
    0.5120    0.0740    0.0000 C   0  0
    0.3710    0.9620    0.0000 C   0  0
    1.2260    0.4870    0.0000 C   0  0  2  0  0  0
   -2.1110    1.5370    0.0000 C   0  0
   -5.0840    1.4390    0.0000 O   0  0
    1.2260    1.3120    0.0000 C   0  0
    1.9410    0.0740    0.0000 C   0  0  1  0  0  0
    2.6550    0.4870    0.0000 C   0  0
    3.3700    0.0740    0.0000 C   0  0
    4.0840    0.4870    0.0000 C   0  0
    4.0840    1.3120    0.0000 C   0  0
    4.7990    0.0740    0.0000 C   0  0
    1.9410   -0.7510    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 21  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 18  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 22  1  6
 19 23  1  0
 23 24  1  0
 23 29  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
22b-Hydroxycholesterol

> <Source_Id>
HMDB04035

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
22b-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
12974

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
    1.9690    3.4240    0.0000 O   0  0
    4.8270    3.4240    0.0000 O   0  0
    6.2560    3.4240    0.0000 O   0  0
    6.9700    2.1870    0.0000 O   0  0
    4.8270    2.6000    0.0000 C   0  0
    4.1130    2.1870    0.0000 C   0  0
    5.5420    2.1870    0.0000 C   0  0
    1.2550    3.8370    0.0000 C   0  0  1  0  0  0
    0.5400    3.4240    0.0000 C   0  0
    3.3980    2.6000    0.0000 C   0  0
    4.1130    3.8370    0.0000 C   0  0  1  0  0  0
    3.3980    3.4240    0.0000 C   0  0
    0.5400    2.6000    0.0000 C   0  0
    1.2550    4.6620    0.0000 C   0  0
    6.2560    2.6000    0.0000 C   0  0
   -0.1740    2.1870    0.0000 C   0  0
   -0.8890    2.6000    0.0000 C   0  0
    4.1130    4.6620    0.0000 C   0  0
    1.9690    5.0740    0.0000 C   0  0
    3.3980    5.9000    0.0000 C   0  0
    4.8270    5.0740    0.0000 C   0  0
    1.9690    5.9000    0.0000 C   0  0
   -1.6030    2.1870    0.0000 C   0  0
    2.6840    6.3120    0.0000 C   0  0
    4.1130    6.3120    0.0000 C   0  0
    4.8270    5.9000    0.0000 C   0  0
  8  1  1  1
 11  2  1  1
  3 15  1  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  6 10  1  0
  7 15  1  0
  8  9  1  0
  8 14  1  0
  9 13  1  0
 10 12  2  0
 11 12  1  0
 11 18  1  0
 13 16  2  0
 14 19  2  0
 16 17  1  0
 17 23  1  0
 18 21  2  0
 19 22  1  0
 20 24  1  0
 20 25  1  0
 21 26  1  0
 22 24  2  0
 25 26  2  0
M  END
> <Synonyms>
Resolvin D5
LMFA04000010

> <Source_Id>
HMDB04038
LMFA04000010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Resolvin D5

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(=O)O

> <MMDid>
12975

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.4490   -0.6030    0.0000 O   0  0
    4.5430   -1.0150    0.0000 O   0  0
    3.4880   -2.4670    0.0000 O   0  0
    1.8670   -2.7330    0.0000 O   0  0
    3.4880    0.4370    0.0000 N   0  0
    3.4880    1.7720    0.0000 N   0  0
    4.9870    0.2790    0.0000 N   0  0
    5.7020    1.5170    0.0000 N   0  0
    4.9870    2.7540    0.0000 N   0  0
    3.7180   -1.0150    0.0000 C   0  0  1  0  0  0
    3.2330   -0.3480    0.0000 C   0  0  1  0  0  0
    3.2330   -1.6830    0.0000 C   0  0  1  0  0  0
    2.4490   -1.4280    0.0000 C   0  0  1  0  0  0
    1.7810   -1.9130    0.0000 C   0  0
    4.2730    0.6920    0.0000 C   0  0
    3.0030    1.1040    0.0000 C   0  0
    4.2730    1.5170    0.0000 C   0  0
    4.9870    1.9290    0.0000 C   0  0
    5.7020    0.6920    0.0000 C   0  0
    4.2730    3.1670    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
 10  2  1  6
 12  3  1  6
  4 14  1  0
 11  5  1  1
  5 15  1  0
  5 16  1  0
  6 16  2  0
  6 17  1  0
  7 15  2  0
  7 19  1  0
  8 18  1  0
  8 19  2  0
  9 18  1  0
  9 20  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 15 17  1  0
 17 18  2  0
M  END
> <Synonyms>
N6-Methyladenosine

> <Source_Id>
HMDB04044

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N6-Methyladenosine

> <Canonical_Smiles>
CNc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
12976

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   22.9470    5.2220    0.0000 S   0  0
   11.3980    4.1040    0.0000 P   0  0
   12.2300    5.6350    0.0000 P   0  0
   13.6580    5.6350    0.0000 P   0  0
    9.3320    5.5580    0.0000 O   0  0
   10.6130    3.8500    0.0000 O   0  0
    8.8570    3.4760    0.0000 O   0  0
   11.5150    5.2220    0.0000 O   0  0
   11.6520    3.3200    0.0000 O   0  0
   12.1820    4.3590    0.0000 O   0  0
   12.9440    6.0470    0.0000 O   0  0
   11.1430    4.8890    0.0000 O   0  0
   14.3730    5.2220    0.0000 O   0  0
   11.8170    6.3490    0.0000 O   0  0
   16.5160    3.9850    0.0000 O   0  0
   12.6420    4.9200    0.0000 O   0  0
   13.2460    4.9200    0.0000 O   0  0
   14.0710    6.3490    0.0000 O   0  0
   17.2310    6.0470    0.0000 O   0  0
   20.0890    6.0470    0.0000 O   0  0
   23.6610    3.9850    0.0000 O   0  0
   27.2330    6.0470    0.0000 O   0  0
   27.9480    4.8100    0.0000 O   0  0
    7.9600    5.0310    0.0000 N   0  0
    6.6540    4.7530    0.0000 N   0  0
    7.8020    6.5300    0.0000 N   0  0
    6.4430    6.9710    0.0000 N   0  0
    5.3810    6.0150    0.0000 N   0  0
   17.9450    4.8100    0.0000 N   0  0
   20.8030    4.8100    0.0000 N   0  0
   10.0000    4.4020    0.0000 C   0  0  1  0  0  0
    9.1930    4.2300    0.0000 C   0  0  2  0  0  0
   10.0860    5.2220    0.0000 C   0  0  1  0  0  0
    8.7800    4.9440    0.0000 C   0  0  1  0  0  0
   10.8010    5.6350    0.0000 C   0  0
    7.5470    5.7450    0.0000 C   0  0
    7.4080    4.4180    0.0000 C   0  0
    6.7400    5.5740    0.0000 C   0  0
   15.8020    5.2220    0.0000 C   0  0
   16.5160    4.8100    0.0000 C   0  0  2  0  0  0
   15.0870    5.6350    0.0000 C   0  0
    6.1880    6.1870    0.0000 C   0  0
   15.3890    4.5080    0.0000 C   0  0
   16.2140    5.9360    0.0000 C   0  0
    7.2500    7.1430    0.0000 C   0  0
   17.2310    5.2220    0.0000 C   0  0
   18.6600    5.2220    0.0000 C   0  0
   19.3740    4.8100    0.0000 C   0  0
   20.0890    5.2220    0.0000 C   0  0
   21.5180    5.2220    0.0000 C   0  0
   22.2320    4.8100    0.0000 C   0  0
   25.0900    4.8100    0.0000 C   0  0
   25.8040    5.2220    0.0000 C   0  0
   24.3760    5.2220    0.0000 C   0  0
   26.5190    4.8100    0.0000 C   0  0
   23.6610    4.8100    0.0000 C   0  0
   27.2330    5.2220    0.0000 C   0  0
  1 51  1  0
  1 56  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 16  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 33  1  0
  5 34  1  0
 31  6  1  1
 32  7  1  1
  8 35  1  0
 13 41  1  0
 40 15  1  6
 19 46  2  0
 20 49  2  0
 21 56  2  0
 22 57  1  0
 23 57  2  0
 34 24  1  6
 24 36  1  0
 24 37  1  0
 25 37  2  0
 25 38  1  0
 26 36  2  0
 26 45  1  0
 27 42  1  0
 27 45  2  0
 28 42  1  0
 29 46  1  0
 29 47  1  0
 30 49  1  0
 30 50  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  6
 36 38  1  0
 38 42  2  0
 39 40  1  0
 39 41  1  0
 39 43  1  0
 39 44  1  0
 40 46  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
M  END
> <Synonyms>
Adipoyl-CoA

> <Source_Id>
HMDB04047

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adipoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O

> <MMDid>
12977

> <Molecular_Formula>
C27H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.16256

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   15.2350   -9.6370    0.0000 C   0  0  2  0  0  0
   15.7870  -10.2500    0.0000 C   0  0
   16.5410   -9.9140    0.0000 C   0  0
   16.4550   -9.0940    0.0000 C   0  0  1  0  0  0
   15.6480   -8.9220    0.0000 C   0  0
   17.2550  -10.3270    0.0000 C   0  0
   15.6160  -11.0570    0.0000 C   0  0
   17.9700   -9.9140    0.0000 C   0  0
   18.6840  -10.3270    0.0000 C   0  0  2  0  0  0
   19.3990   -9.9140    0.0000 C   0  0
   20.1130  -10.3270    0.0000 C   0  0
   20.8280   -9.9140    0.0000 C   0  0
   21.5420  -10.3270    0.0000 C   0  0
   22.2570   -9.9140    0.0000 C   0  0
   18.6840  -11.1520    0.0000 O   0  0
   22.9710  -10.3270    0.0000 O   0  0
   16.2290  -11.6090    0.0000 C   0  0
   16.0570  -12.4160    0.0000 C   0  0
   15.2730  -12.6710    0.0000 C   0  0
   15.1010  -13.4780    0.0000 C   0  0
   14.3160  -13.7330    0.0000 C   0  0
   14.1450  -14.5400    0.0000 C   0  0
   14.7580  -15.0920    0.0000 O   0  0
   13.3600  -14.7940    0.0000 O   0  0
   14.4150   -9.7230    0.0000 O   0  0
   17.0680   -8.5420    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1 25  1  1
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  4 26  1  1
  6  8  2  0
  7 17  1  0
  8  9  1  0
  9 10  1  0
  9 15  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
20-hydroxy-PGF2a

> <Source_Id>
HMDB04049

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
20-hydroxy-PGF2a

> <Canonical_Smiles>
OCCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)C1C\C=C/CCCC(=O)O

> <MMDid>
12978

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    7.4100   -0.4120    0.0000 O   0  0
    1.6940   -2.0620    0.0000 O   0  0
    5.9810    0.4120    0.0000 O   0  0
    3.1230   -2.8880    0.0000 O   0  0
    5.5440   -2.9560    0.0000 N   0  0
    3.5600    0.4810    0.0000 N   0  0
    1.6940   -0.4120    0.0000 C   0  0
    7.4100   -2.0620    0.0000 C   0  0
    6.6960   -0.8250    0.0000 C   0  0
    2.4090   -1.6500    0.0000 C   0  0
    5.9810   -0.4120    0.0000 C   0  0
    3.1230   -2.0620    0.0000 C   0  0
    3.1230   -0.4120    0.0000 C   0  0
    5.9810   -2.0620    0.0000 C   0  0
    6.6960   -1.6500    0.0000 C   0  0
    2.4090   -0.8250    0.0000 C   0  0
    3.8380   -1.6500    0.0000 C   0  0
    5.2670   -0.8250    0.0000 C   0  0
    5.2670   -1.6500    0.0000 C   0  0
    3.8380   -0.8250    0.0000 C   0  0
    4.5520   -2.0620    0.0000 C   0  0
    4.5520   -0.4120    0.0000 C   0  0
    4.3810    0.3940    0.0000 C   0  0
    4.7240   -2.8700    0.0000 C   0  0
  1  9  2  0
  2 10  2  0
  3 11  2  0
  4 12  2  0
  5 14  1  0
  5 24  1  0
  6 13  1  0
  6 23  1  0
  7 16  1  0
  8 15  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 10 16  1  0
 11 18  1  0
 12 17  1  0
 13 16  2  0
 13 20  1  0
 14 15  2  0
 14 19  1  0
 17 20  2  0
 17 21  1  0
 18 19  2  0
 18 22  1  0
 19 21  1  0
 20 22  1  0
 21 24  2  0
 22 23  2  0
M  END
> <Synonyms>
Melanin

> <Source_Id>
HMDB04068

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Melanin

> <Canonical_Smiles>
CC1=C2NC=C3C4=C5C(=C(C)C(=O)C4=O)NC=C5C(=C23)C(=O)C1=O

> <MMDid>
12979

> <Molecular_Formula>
C18H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.064058

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    8.9250   -8.1190    0.0000 O   0  0
    8.2110   -6.8810    0.0000 O   0  0
   15.3550   -6.8810    0.0000 C   0  0
   14.6410   -7.2940    0.0000 C   0  0
   16.0700   -7.2940    0.0000 C   0  0
   13.9260   -6.8810    0.0000 C   0  0
   16.7840   -6.8810    0.0000 C   0  0
   13.2120   -7.2940    0.0000 C   0  0
   17.4990   -7.2940    0.0000 C   0  0
   15.3550   -6.0560    0.0000 C   0  0
   12.4980   -6.8810    0.0000 C   0  0
   18.2130   -6.8810    0.0000 C   0  0
   11.7830   -7.2940    0.0000 C   0  0
   18.9280   -7.2940    0.0000 C   0  0
   11.0690   -6.8810    0.0000 C   0  0
   19.6420   -6.8810    0.0000 C   0  0
   10.3540   -7.2940    0.0000 C   0  0
   20.3570   -7.2940    0.0000 C   0  0
    9.6400   -6.8810    0.0000 C   0  0
   21.0710   -6.8810    0.0000 C   0  0
    8.9250   -7.2940    0.0000 C   0  0
  1 21  1  0
  2 21  2  0
  3  4  1  0
  3  5  1  0
  3 10  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
M  END
> <Synonyms>
Tuberculostearic acid
LMFA01020015

> <Source_Id>
HMDB04085
LMFA01020015

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tuberculostearic acid

> <Canonical_Smiles>
CCCCCCCCC(C)CCCCCCCCC(=O)O

> <MMDid>
12980

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   22.6100   -9.9410    0.0000 Sb  0  0
M  END
> <Synonyms>
Antimony

> <Source_Id>
HMDB04118

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Antimony

> <Canonical_Smiles>
[Sb]

> <MMDid>
12981

> <Molecular_Formula>
Sb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
1

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.903818

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   12.7890   -7.7590    0.0000 N   0  0
   12.7890   -6.9340    0.0000 C   0  0  2  0  0  0
   12.0750   -6.5220    0.0000 C   0  0
   13.5040   -8.1720    0.0000 C   0  0
   11.3600   -6.9340    0.0000 C   0  0
   10.6460   -6.5220    0.0000 C   0  0
    9.9310   -6.9340    0.0000 C   0  0
   10.6460   -5.6960    0.0000 O   0  0
   13.5040   -6.5220    0.0000 C   0  0
   13.5040   -5.6960    0.0000 O   0  0
   14.2180   -6.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
Poly-g-D-glutamate

> <Source_Id>
HMDB04135

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Poly-g-D-glutamate

> <Canonical_Smiles>
CN[C@H](CCC(=O)C)C(=O)O

> <MMDid>
12982

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   13.1840   -4.2900    0.0000 O   0  0
   12.4700   -2.2270    0.0000 O   0  0
   14.6130   -3.4650    0.0000 O   0  0
   11.0410   -3.0520    0.0000 O   0  0
   13.1840   -3.4650    0.0000 C   0  0  1  0  0  0
   12.4700   -3.0520    0.0000 C   0  0  1  0  0  0
   13.8990   -3.0520    0.0000 C   0  0
   11.7550   -3.4650    0.0000 C   0  0
  5  1  1  1
  6  2  1  1
  3  7  1  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
D-Threitol

> <Source_Id>
HMDB04136

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Threitol

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)CO

> <MMDid>
12983

> <Molecular_Formula>
C4H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.05791

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   21.1910  -46.2840    0.0000 Au  0  0
M  END
> <Synonyms>
Gold

> <Source_Id>
HMDB04138

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gold

> <Canonical_Smiles>
[Au]

> <MMDid>
12984

> <Molecular_Formula>
Au

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.966552

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   17.6280  -10.5050    0.0000 Ba  0  0
M  END
> <Synonyms>
Barium

> <Source_Id>
HMDB04142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Barium

> <Canonical_Smiles>
[Ba]

> <MMDid>
12985

> <Molecular_Formula>
Ba

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.905241

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   20.7350  -24.5490    0.0000 Ta  0  0
M  END
> <Synonyms>
Tantalum

> <Source_Id>
HMDB04143

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tantalum

> <Canonical_Smiles>
[Ta]

> <MMDid>
12986

> <Molecular_Formula>
Ta

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
1

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.947996

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.7610   -1.0750    0.0000 C   0  0
    0.9400   -1.1610    0.0000 C   0  0
    2.2460   -1.7420    0.0000 O   0  0
    2.0960   -0.3210    0.0000 N   0  0
    0.7100    0.2910    0.0000 N   0  0
    0.4550   -0.4940    0.0000 C   0  0
   -0.3700   -0.4940    0.0000 C   0  0
   -0.6240    0.2910    0.0000 C   0  0
    0.0430    0.7760    0.0000 C   0  0
   -1.4090    0.5460    0.0000 C   0  0
   -1.5810    1.3530    0.0000 C   0  0
    0.0430    1.6010    0.0000 O   0  0
   -0.8540   -1.1610    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  6  2  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
  7 13  1  0
  8  9  1  0
  8 10  1  0
  9 12  2  0
 10 11  2  0
M  END
> <Synonyms>
BOX B

> <Source_Id>
HMDB04145

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
BOX B

> <Canonical_Smiles>
CC1=C(C=C)C(=O)N/C/1=C\C(=O)N

> <MMDid>
12987

> <Molecular_Formula>
C9H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.074228

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.9230   -1.1230    0.0000 C   0  0
    1.1020   -1.2090    0.0000 C   0  0
    2.4080   -1.7900    0.0000 O   0  0
    2.2580   -0.3690    0.0000 N   0  0
    0.8720    0.2430    0.0000 N   0  0
    0.6170   -0.5420    0.0000 C   0  0
   -0.2080   -0.5420    0.0000 C   0  0
   -0.4630    0.2430    0.0000 C   0  0
    0.2050    0.7280    0.0000 C   0  0
   -0.6930   -1.2090    0.0000 C   0  0
   -1.5130   -1.1230    0.0000 C   0  0
    0.2050    1.5530    0.0000 O   0  0
   -1.2470    0.4980    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  6  2  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
  8 13  1  0
  9 12  2  0
 10 11  2  0
M  END
> <Synonyms>
BOX A

> <Source_Id>
HMDB04146

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
BOX A

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\C(=O)N)\NC1=O

> <MMDid>
12988

> <Molecular_Formula>
C9H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.074228

$$$$

  SciTegic01210910592D

 65 67  0  0  1  0            999 V2000
   16.6810  -16.2760    0.0000 S   0  0
   28.1630  -14.6050    0.0000 P   0  0
   27.4060  -16.1730    0.0000 P   0  0
   25.9780  -16.2420    0.0000 P   0  0
   30.2960  -15.9570    0.0000 O   0  0
   28.9340  -14.3130    0.0000 O   0  0
   30.6700  -13.8560    0.0000 O   0  0
   28.0990  -15.7270    0.0000 O   0  0
   27.8710  -13.8340    0.0000 O   0  0
   27.3920  -14.8970    0.0000 O   0  0
   26.7120  -16.6200    0.0000 O   0  0
   28.4550  -15.3760    0.0000 O   0  0
   27.8520  -16.8670    0.0000 O   0  0
   25.2450  -15.8640    0.0000 O   0  0
   26.9590  -15.4800    0.0000 O   0  0
   23.0440  -14.7310    0.0000 O   0  0
   26.3560  -15.5080    0.0000 O   0  0
   25.6010  -16.9760    0.0000 O   0  0
   22.4300  -16.8260    0.0000 O   0  0
   19.5750  -16.9630    0.0000 O   0  0
   15.9080  -15.0750    0.0000 O   0  0
   31.6410  -15.3650    0.0000 N   0  0
   32.9320  -15.0250    0.0000 N   0  0
   31.8710  -16.8550    0.0000 N   0  0
   33.2490  -17.2310    0.0000 N   0  0
   34.2640  -16.2240    0.0000 N   0  0
   21.6570  -15.6240    0.0000 N   0  0
   18.8020  -15.7610    0.0000 N   0  0
   29.5730  -14.8350    0.0000 C   0  0
   30.3710  -14.6240    0.0000 C   0  0
   29.5270  -15.6580    0.0000 C   0  0
   30.8180  -15.3180    0.0000 C   0  0
   28.8330  -16.1050    0.0000 C   0  0
   32.0880  -16.0590    0.0000 C   0  0
   32.1630  -14.7260    0.0000 C   0  0
   32.8850  -15.8490    0.0000 C   0  0
   33.4660  -16.4350    0.0000 C   0  0
   23.8180  -15.9330    0.0000 C   0  0
   23.0840  -15.5550    0.0000 C   0  0
   24.5510  -16.3110    0.0000 C   0  0
   32.4520  -17.4410    0.0000 C   0  0
   24.1950  -15.2000    0.0000 C   0  0
   23.4400  -16.6660    0.0000 C   0  0
   22.3900  -16.0020    0.0000 C   0  0
   20.9630  -16.0700    0.0000 C   0  0
   13.0930  -16.0360    0.0000 C   0  0
   12.3990  -16.4820    0.0000 C   0  0
   20.2300  -15.6930    0.0000 C   0  0
   13.8260  -16.4140    0.0000 C   0  0
   11.6660  -16.1050    0.0000 C   0  0
   14.5200  -15.9670    0.0000 C   0  0
   10.9720  -16.5510    0.0000 C   0  0
   15.2540  -16.3450    0.0000 C   0  0
   19.5360  -16.1390    0.0000 C   0  0
    8.7720  -15.4180    0.0000 C   0  0
    8.0380  -15.0400    0.0000 C   0  0
    8.8110  -16.2420    0.0000 C   0  0
   10.2380  -16.1730    0.0000 C   0  0
    7.9980  -14.2160    0.0000 C   0  0
    9.5450  -16.6200    0.0000 C   0  0
    7.2650  -13.8380    0.0000 C   0  0
   15.9480  -15.8990    0.0000 C   0  0
   18.1080  -16.2080    0.0000 C   0  0
   17.3750  -15.8300    0.0000 C   0  0
    7.2250  -13.0140    0.0000 C   0  0
  1 62  1  0
  1 64  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  3 15  2  0
  4 11  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
  6 29  1  0
  7 30  1  0
  8 33  1  0
 14 40  1  0
 16 39  1  0
 19 44  2  0
 20 54  2  0
 21 62  2  0
 22 32  1  0
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 41  1  0
 25 37  1  0
 25 41  2  0
 26 37  1  0
 27 44  1  0
 27 45  1  0
 28 54  1  0
 28 63  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 36 37  2  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 38 43  1  0
 39 44  1  0
 45 48  1  0
 46 47  1  0
 46 49  1  0
 47 50  1  0
 48 54  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 58  1  0
 53 62  1  0
 55 56  1  0
 55 57  1  0
 56 59  1  0
 57 60  1  0
 58 60  2  0
 59 61  1  0
 61 65  1  0
 63 64  1  0
M  END
> <Synonyms>
Palmitelaidoyl-CoA

> <Source_Id>
HMDB04149

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Palmitelaidoyl-CoA

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
12989

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
    6.4360    0.6890    0.0000 O   0  0
   10.9560   -2.1110    0.0000 O   0  0
    7.2360    1.0970    0.0000 O   0  0
   10.2420   -3.3480    0.0000 O   0  0
    9.9340    2.5790    0.0000 O   0  0
    5.8420   -6.6110    0.0000 O   0  0
    8.8940    1.5400    0.0000 N   0  0
    5.4610   -5.1910    0.0000 N   0  0
    7.5070   -0.5960    0.0000 N   0  0
    6.8480   -3.0560    0.0000 N   0  0
    7.2940   -4.0960    0.0000 C   0  0
    8.4820    3.6340    0.0000 C   0  0
    7.1500   -0.5490    0.0000 C   0  0
    9.5280   -2.1110    0.0000 C   0  0
    5.5380   -3.7230    0.0000 C   0  0
    6.4360   -0.9610    0.0000 C   0  0
    7.5840    0.8720    0.0000 C   0  0
    9.5280   -1.2860    0.0000 C   0  0
    8.0790   -4.3510    0.0000 C   0  0
    9.1960    4.0470    0.0000 C   0  0
    7.0300    2.5790    0.0000 C   0  0
    7.4820   -5.8810    0.0000 C   0  0
    4.9840   -2.0160    0.0000 C   0  0
    9.3400    0.4990    0.0000 C   0  0
    8.0690    1.5400    0.0000 C   0  0
    5.8740   -4.4770    0.0000 C   0  0
    7.8140    2.3240    0.0000 C   0  0
    6.6810   -4.6480    0.0000 C   0  0
    8.4820    2.8090    0.0000 C   0  0
    6.7670   -5.4690    0.0000 C   0  0
    7.1500    0.2760    0.0000 C   0  0
   10.2420   -2.5240    0.0000 C   0  0
    7.8880   -2.0160    0.0000 C   0  0
    9.1490    2.3240    0.0000 C   0  0
    6.0140   -5.8040    0.0000 C   0  0
    6.0230   -3.0560    0.0000 C   0  0
    7.1030   -2.2710    0.0000 C   0  0
    5.7680   -2.2710    0.0000 C   0  0
    6.4360   -1.7860    0.0000 C   0  0
    7.9200    0.1180    0.0000 C   0  0
    8.0590   -1.2090    0.0000 C   0  0
    8.7270   -0.0530    0.0000 C   0  0
    8.8130   -0.8740    0.0000 C   0  0
  1 31  1  0
  2 32  1  0
  3 31  2  0
  4 32  2  0
  5 34  2  0
  6 35  2  0
  7 25  1  0
  7 34  1  0
  8 26  1  0
  8 35  1  0
  9 40  1  0
  9 41  1  0
 10 36  2  0
 10 37  1  0
 11 19  1  0
 11 28  1  0
 12 20  1  0
 12 29  1  0
 13 16  1  0
 13 31  1  0
 14 18  1  0
 14 32  1  0
 15 26  1  0
 15 36  1  0
 16 39  1  0
 17 25  1  0
 17 40  1  0
 18 43  1  0
 21 27  1  0
 22 30  1  0
 23 38  1  0
 24 42  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 34  1  0
 30 35  1  0
 33 37  2  0
 33 41  1  0
 36 38  1  0
 37 39  1  0
 38 39  2  0
 40 42  2  0
 41 43  2  0
 42 43  1  0
M  END
> <Synonyms>
L-Urobilin

> <Source_Id>
HMDB04159

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Urobilin

> <Canonical_Smiles>
CCC1C(C)C(=O)NC1CC2=N\C(=C\c3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(=O)O)\C(=C2C)CCC(=O)O

> <MMDid>
12990

> <Molecular_Formula>
C33H46N4O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.341736

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
    7.4770    3.4690    0.0000 O   0  0
    9.3800    1.7190    0.0000 O   0  0
    6.1710    4.0500    0.0000 O   0  0
    8.4230    2.7810    0.0000 O   0  0
    2.6600   -2.3780    0.0000 O   0  0
    8.1530   -4.4150    0.0000 O   0  0
    2.8900   -0.9260    0.0000 N   0  0
    7.2280   -3.2730    0.0000 N   0  0
    6.3210   -0.4800    0.0000 N   0  0
    5.0250    0.4610    0.0000 N   0  0
    6.3210    2.6290    0.0000 C   0  0
    7.9820    1.4220    0.0000 C   0  0
    3.5570    0.3840    0.0000 C   0  0
    8.4570   -1.5270    0.0000 C   0  0
    4.4540   -2.3780    0.0000 C   0  0
    5.5000    2.5420    0.0000 C   0  0
    6.7010   -1.9000    0.0000 C   0  0
    8.1530    0.6150    0.0000 C   0  0
    9.2770   -1.4410    0.0000 C   0  0
    4.1190   -3.1310    0.0000 C   0  0
    5.0090   -0.6710    0.0000 C   0  0
    9.3540   -3.0810    0.0000 C   0  0
    3.7450    2.1690    0.0000 C   0  0
    8.3410   -1.1700    0.0000 C   0  0
    3.5570   -0.4410    0.0000 C   0  0
    7.3140   -2.4520    0.0000 C   0  0
    6.6560    3.3820    0.0000 C   0  0
    8.5950    1.9740    0.0000 C   0  0
    6.3980    0.9880    0.0000 C   0  0
    3.1440   -1.7100    0.0000 C   0  0
    7.9820   -3.6080    0.0000 C   0  0
    4.2720    0.7970    0.0000 C   0  0
    5.5770    1.0740    0.0000 C   0  0
    4.2240   -0.9260    0.0000 C   0  0
    8.1210   -2.2810    0.0000 C   0  0
    3.9700   -1.7100    0.0000 C   0  0
    8.5340   -2.9950    0.0000 C   0  0
    4.3580    1.6170    0.0000 C   0  0
    5.1650    1.7890    0.0000 C   0  0
    6.8730   -1.0930    0.0000 C   0  0
    6.7330    0.2340    0.0000 C   0  0
    7.6260   -0.7580    0.0000 C   0  0
    7.5400    0.0630    0.0000 C   0  0
  1 27  1  0
  2 28  1  0
  3 27  2  0
  4 28  2  0
  5 30  2  0
  6 31  2  0
  7 25  1  0
  7 30  1  0
  8 26  1  0
  8 31  1  0
  9 40  1  0
  9 41  1  0
 10 32  2  0
 10 33  1  0
 11 16  1  0
 11 27  1  0
 12 18  1  0
 12 28  1  0
 13 25  1  0
 13 32  1  0
 14 19  1  0
 14 35  1  0
 15 20  1  0
 15 36  1  0
 16 39  1  0
 17 26  1  0
 17 40  1  0
 18 43  1  0
 21 34  1  0
 22 37  1  0
 23 38  1  0
 24 42  1  0
 25 34  1  0
 26 35  1  0
 29 33  2  0
 29 41  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 36  2  0
 35 37  2  0
 38 39  2  0
 40 42  2  0
 41 43  2  0
 42 43  1  0
M  END
> <Synonyms>
I-Urobilin

> <Source_Id>
HMDB04160

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
I-Urobilin

> <Canonical_Smiles>
CCC1=C(C)C(=O)NC1Cc2[nH]c(\C=C\3/N=C(CC4NC(=O)C(=C4C)CC)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
12991

> <Molecular_Formula>
C33H42N4O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.310436

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
   12.3990    2.0740    0.0000 O   0  0
   12.5210    0.9100    0.0000 O   0  0
   11.9570    3.4330    0.0000 O   0  0
   12.3720   -0.5110    0.0000 O   0  0
    6.9930   -3.7040    0.0000 O   0  0
    4.8310    1.7420    0.0000 O   0  0
    7.2230   -2.2520    0.0000 N   0  0
    6.0640    2.5430    0.0000 N   0  0
    8.6910    0.2910    0.0000 N   0  0
    8.5240    1.8840    0.0000 N   0  0
   11.0010    2.3710    0.0000 C   0  0
   11.2160    0.3290    0.0000 C   0  0
    7.4840    2.9230    0.0000 C   0  0
    9.3420   -1.9970    0.0000 C   0  0
   10.3880    2.9230    0.0000 C   0  0
    7.8900   -0.9420    0.0000 C   0  0
   10.7310   -0.3380    0.0000 C   0  0
    9.9550   -2.5490    0.0000 C   0  0
    7.6720    1.1380    0.0000 C   0  0
    8.7880   -3.7040    0.0000 C   0  0
    8.9360    3.9780    0.0000 C   0  0
    9.5300   -1.6720    0.0000 C   0  0
    7.8900   -1.7670    0.0000 C   0  0
    6.8710    2.3710    0.0000 C   0  0
   11.7860    2.6260    0.0000 C   0  0
   12.0360    0.2430    0.0000 C   0  0
    6.0320    0.4080    0.0000 C   0  0
    9.8340    1.2160    0.0000 C   0  0
    6.6450   -0.1440    0.0000 C   0  0
    7.4780   -3.0370    0.0000 C   0  0
    5.6510    1.8280    0.0000 C   0  0
    8.2690    2.6680    0.0000 C   0  0
    9.3480    1.8840    0.0000 C   0  0
    8.5580   -2.2520    0.0000 C   0  0
    6.9570    1.5510    0.0000 C   0  0
    8.3030   -3.0370    0.0000 C   0  0
    8.9360    3.1530    0.0000 C   0  0
    9.6040    2.6680    0.0000 C   0  0
    6.2030    1.2150    0.0000 C   0  0
    8.6050   -0.5300    0.0000 C   0  0
    9.4980    0.4620    0.0000 C   0  0
    9.3580   -0.8650    0.0000 C   0  0
    9.9100   -0.2520    0.0000 C   0  0
  1 25  1  0
  2 26  1  0
  3 25  2  0
  4 26  2  0
  5 30  2  0
  6 31  2  0
  7 23  1  0
  7 30  1  0
  8 24  1  0
  8 31  1  0
  9 40  1  0
  9 41  1  0
 10 32  2  0
 10 33  1  0
 11 15  1  0
 11 25  1  0
 12 17  1  0
 12 26  1  0
 13 24  1  0
 13 32  1  0
 14 18  1  0
 14 34  1  0
 15 38  1  0
 16 23  1  0
 16 40  1  0
 17 43  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 42  1  0
 23 34  1  0
 24 35  1  0
 27 29  2  0
 27 39  1  0
 28 33  2  0
 28 41  1  0
 30 36  1  0
 31 39  1  0
 32 37  1  0
 33 38  1  0
 34 36  2  0
 35 39  2  0
 37 38  2  0
 40 42  2  0
 41 43  2  0
 42 43  1  0
M  END
> <Synonyms>
D-Urobilin

> <Source_Id>
HMDB04161

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Urobilin

> <Canonical_Smiles>
CCC1=C(C)C(=O)NC1Cc2[nH]c(\C=C\3/N=C(CC4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
12992

> <Molecular_Formula>
C33H40N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.294786

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    9.3180  -10.5390    0.0000 C   0  0  2  0  0  0
   10.0320  -10.9520    0.0000 C   0  0  2  0  0  0
    9.3180   -9.7140    0.0000 O   0  0
    8.6040  -10.9520    0.0000 C   0  0  1  0  0  0
   10.0320  -11.7770    0.0000 O   0  0
   10.7470  -10.5390    0.0000 C   0  0
    8.6040   -9.3020    0.0000 C   0  0  2  0  0  0
    8.6040  -11.7770    0.0000 C   0  0  2  0  0  0
    7.8890  -10.5390    0.0000 O   0  0
    9.3180  -12.1890    0.0000 C   0  0  2  0  0  0
   11.4610  -10.9520    0.0000 O   0  0
    7.8890   -9.7140    0.0000 O   0  0
    8.6040   -8.4770    0.0000 C   0  0  1  0  0  0
    7.8890  -12.1890    0.0000 O   0  0
    9.3180  -13.0140    0.0000 O   0  0
    7.1740   -9.3020    0.0000 C   0  0  1  0  0  0
    7.8890   -8.0640    0.0000 C   0  0  2  0  0  0
    9.3180   -8.0640    0.0000 O   0  0
    7.1740   -8.4770    0.0000 C   0  0  1  0  0  0
    6.4600   -9.7140    0.0000 C   0  0
    7.8890   -7.2390    0.0000 O   0  0
    6.4600   -8.0640    0.0000 O   0  0
    5.7460   -9.3020    0.0000 O   0  0
    6.4600   -7.2390    0.0000 C   0  0
    8.6040  -13.4270    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 10  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  1
 15 25  1  0
 16 19  1  0
 16 20  1  6
 17 19  1  0
 17 21  1  6
 19 22  1  6
 20 23  1  0
 22 24  1  0
M  END
> <Synonyms>
Galactan

> <Source_Id>
HMDB04162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactan

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
12993

> <Molecular_Formula>
C14H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.147515

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    1.8390    0.6610    0.0000 O   0  0
    3.9020   -0.0530    0.0000 O   0  0
    2.2520    2.8050    0.0000 O   0  0
    2.6640    0.6610    0.0000 C   0  0
    2.2520    1.3760    0.0000 C   0  0
    3.4890    0.6610    0.0000 C   0  0
    2.6640    2.0900    0.0000 C   0  0
    2.6640   -0.1640    0.0000 C   0  0
    1.5370    1.7880    0.0000 C   0  0
    3.9020    1.3760    0.0000 C   0  0
    3.4890    2.0900    0.0000 C   0  0
    3.3790   -0.5760    0.0000 C   0  0
    4.7270    1.3760    0.0000 C   0  0
    3.9020    2.8050    0.0000 C   0  0
    3.3790   -1.4010    0.0000 C   0  0
    5.1390    2.0900    0.0000 C   0  0
    4.7270    2.8050    0.0000 C   0  0
    4.0930   -1.8140    0.0000 C   0  0
    2.6640   -1.8140    0.0000 C   0  0
    4.8080   -1.4010    0.0000 C   0  0
    5.5220   -1.8140    0.0000 C   0  0
    6.2370   -1.4010    0.0000 C   0  0
    6.9510   -1.8140    0.0000 C   0  0
    7.6660   -1.4010    0.0000 C   0  0
    8.3800   -1.8140    0.0000 C   0  0
    9.0940   -1.4010    0.0000 C   0  0
    6.2370   -0.5760    0.0000 C   0  0
    9.8090   -1.8140    0.0000 C   0  0
   10.5240   -1.4010    0.0000 C   0  0
    9.0940   -0.5760    0.0000 C   0  0
   11.2380   -1.8140    0.0000 C   0  0
   11.9520   -1.4010    0.0000 C   0  0
   11.9520   -0.5760    0.0000 C   0  0
   12.6670   -1.8140    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 11  2  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 15 19  1  0
 16 17  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 30  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <Synonyms>
Reduced Vitamin K (phylloquinone)

> <Source_Id>
HMDB04198

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Reduced Vitamin K (phylloquinone)

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\CC12OC1(C)C(O)c3ccccc3C2O)\C

> <MMDid>
12994

> <Molecular_Formula>
C31H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.375995

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
    9.0270   -8.6870    0.0000 O   0  0
   11.1700   -9.1000    0.0000 O   0  0
    9.7420   -9.1000    0.0000 O   0  0
    6.1690   -8.6870    0.0000 O   0  0
    5.4550   -7.4500    0.0000 O   0  0
    8.3120   -6.6250    0.0000 N   0  0
    9.7420   -7.4500    0.0000 N   0  0
   14.0280   -7.4500    0.0000 N   0  0
    8.3120   -7.4500    0.0000 C   0  0  1  0  0  0
    7.5980   -7.8620    0.0000 C   0  0
    9.0270   -7.8620    0.0000 C   0  0
   10.4560   -7.8620    0.0000 C   0  0  1  0  0  0
   11.1700   -7.4500    0.0000 C   0  0
    6.8840   -7.4500    0.0000 C   0  0
   11.8850   -7.8620    0.0000 C   0  0
   12.5990   -7.4500    0.0000 C   0  0
   10.4560   -8.6870    0.0000 C   0  0
   13.3140   -7.8620    0.0000 C   0  0
    6.1690   -7.8620    0.0000 C   0  0
  1 11  2  0
  2 17  1  0
  3 17  2  0
  4 19  1  0
  5 19  2  0
  9  6  1  6
  7 11  1  0
  7 12  1  0
  8 18  1  0
  9 10  1  0
  9 11  1  0
 10 14  1  0
 12 13  1  1
 12 17  1  0
 13 15  1  0
 14 19  1  0
 15 16  1  0
 16 18  1  0
M  END
> <Synonyms>
L-a-glutamyl-L-Lysine

> <Source_Id>
HMDB04207

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-a-glutamyl-L-Lysine

> <Canonical_Smiles>
NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O

> <MMDid>
12995

> <Molecular_Formula>
C11H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.148122

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    1.8980   -1.9670    0.0000 O   0  0
    6.8990    0.0960    0.0000 O   0  0
    7.6140   -1.1420    0.0000 O   0  0
    2.6120   -2.3800    0.0000 N   0  0
    6.1850   -1.9670    0.0000 N   0  0
    4.0410   -2.3800    0.0000 N   0  0
    3.3270   -1.1420    0.0000 N   0  0
    6.1850   -1.1420    0.0000 C   0  0
    4.0410   -0.7300    0.0000 C   0  0
    5.4700   -0.7300    0.0000 C   0  0
    4.7560   -1.1420    0.0000 C   0  0
    3.3270   -1.9670    0.0000 C   0  0
    6.8990   -0.7300    0.0000 C   0  0
  1  4  1  0
  2 13  1  0
  3 13  2  0
  4 12  1  0
  5  8  1  0
  6 12  1  0
  7  9  1  0
  7 12  2  0
  8 10  1  0
  8 13  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Synonyms>
N-(o)-Hydroxyarginine

> <Source_Id>
HMDB04224

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-(o)-Hydroxyarginine

> <Canonical_Smiles>
NC(CCC\N=C(/N)\NO)C(=O)O

> <MMDid>
12996

> <Molecular_Formula>
C6H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.106591

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    6.0390    1.9480    0.0000 O   0  0
    6.7540    0.7100    0.0000 O   0  0
    5.3240   -0.1150    0.0000 O   0  0
    1.7520   -0.5270    0.0000 N   0  0
    3.1810   -0.5270    0.0000 N   0  0
    2.4670    0.7100    0.0000 N   0  0
    3.1810    1.1230    0.0000 C   0  0
    3.8960    0.7100    0.0000 C   0  0
    4.6100    1.1230    0.0000 C   0  0
    2.4670   -0.1150    0.0000 C   0  0
    6.0390    1.1230    0.0000 C   0  0
    5.3240    0.7100    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3 12  2  0
  4 10  1  0
  5 10  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 11 12  1  0
M  END
> <Synonyms>
2-Oxoarginine

> <Source_Id>
HMDB04225

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Oxoarginine

> <Canonical_Smiles>
NC(=NCCCC(=O)C(=O)O)N

> <MMDid>
12997

> <Molecular_Formula>
C6H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.080042

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    5.8640    2.4820    0.0000 O   0  0
    8.2020    1.6720    0.0000 O   0  0
    1.8100    0.8620    0.0000 O   0  0
    5.5520    0.3220    0.0000 O   0  0
    4.6160    1.4020    0.0000 N   0  0
    6.7990    1.4020    0.0000 C   0  0
    6.0190    1.6720    0.0000 C   0  0
    7.5780    1.1320    0.0000 C   0  0
    2.5890    0.5920    0.0000 C   0  0
    3.9930    0.8620    0.0000 C   0  0
    3.2130    1.1320    0.0000 C   0  0
    7.0690    2.1820    0.0000 C   0  0
    6.5290    0.6230    0.0000 C   0  0
    5.3960    1.1320    0.0000 C   0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 14  2  0
  5 10  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Synonyms>
Pantothenol

> <Source_Id>
HMDB04231

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pantothenol

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)NCCCO

> <MMDid>
12998

> <Molecular_Formula>
C9H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.131409

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    7.0590   -2.8010    0.0000 O   0  0
    9.7170    1.4200    0.0000 O   0  0
    6.2210   -0.2700    0.0000 O   0  0
    4.8230    0.0270    0.0000 O   0  0
    9.2420   -0.6610    0.0000 C   0  0
    8.4880   -0.3260    0.0000 C   0  0
    8.5740    0.4950    0.0000 C   0  0
    9.7940   -0.0480    0.0000 C   0  0
    6.3450   -1.5630    0.0000 C   0  0
    5.6300   -1.9760    0.0000 C   0  0
    9.3810    0.6660    0.0000 C   0  0
    7.0590   -1.9760    0.0000 C   0  0  2  0  0  0
    7.9610    1.0470    0.0000 C   0  0
    4.9160   -1.5630    0.0000 C   0  0
    7.7740   -0.7380    0.0000 C   0  0
    7.7740   -1.5630    0.0000 C   0  0
    4.2010   -1.9760    0.0000 C   0  0
    8.1330    1.8540    0.0000 C   0  0
    7.5200    2.4060    0.0000 C   0  0
    3.4870   -1.5630    0.0000 C   0  0
    6.7350    2.1510    0.0000 C   0  0
    6.5640    1.3440    0.0000 C   0  0
    5.7790    1.0890    0.0000 C   0  0
    5.6080    0.2820    0.0000 C   0  0
 12  1  1  6
  2 11  2  0
  3 24  1  0
  4 24  2  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  6 15  1  0
  7 11  1  0
  7 13  1  0
  8 11  1  0
  9 10  1  0
  9 12  1  0
 10 14  1  0
 12 16  1  0
 13 18  1  0
 14 17  1  0
 15 16  2  0
 17 20  1  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
Prostaglandin B2

> <Source_Id>
HMDB04236

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin B2

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C1=C(C\C=C/CCCC(=O)O)C(=O)CC1

> <MMDid>
12999

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    6.7730    0.0950    0.0000 O   0  0
    6.4690   -2.7930    0.0000 O   0  0
    9.8410    0.1900    0.0000 O   0  0
   10.3340   -6.2420    0.0000 O   0  0
    9.3780   -7.3040    0.0000 O   0  0
    7.6980   -1.0470    0.0000 C   0  0
    7.6120   -1.8680    0.0000 C   0  0
    6.9440   -0.7120    0.0000 C   0  0
    6.8050   -2.0390    0.0000 C   0  0
    6.3920   -1.3250    0.0000 C   0  0
    8.4120   -0.6350    0.0000 C   0  0
    8.2250   -2.4200    0.0000 C   0  0
    9.1270   -1.0470    0.0000 C   0  0
    9.8410   -0.6350    0.0000 C   0  0
    8.0530   -3.2270    0.0000 C   0  0
   10.5560   -1.0470    0.0000 C   0  0
   11.2700   -0.6350    0.0000 C   0  0
    8.6660   -3.7790    0.0000 C   0  0
   11.9850   -1.0470    0.0000 C   0  0
    8.4950   -4.5860    0.0000 C   0  0
   12.6990   -0.6350    0.0000 C   0  0
    9.1080   -5.1380    0.0000 C   0  0
    8.9360   -5.9450    0.0000 C   0  0
   13.4140   -1.0470    0.0000 C   0  0
    9.5500   -6.4970    0.0000 C   0  0
  1  8  1  0
  2  9  1  0
  3 14  1  0
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 15  1  0
 13 14  1  0
 14 16  1  0
 15 18  2  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
M  END
> <Synonyms>
13,14-dihydro PGF2a

> <Source_Id>
HMDB04239

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
13,14-dihydro PGF2a

> <Canonical_Smiles>
CCCCCC(O)CCC1C(O)CC(O)C1C\C=C\CCCC(=O)O

> <MMDid>
13000

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
    7.2820   -1.3920    0.0000 O   0  0
    5.1380   -5.9300    0.0000 O   0  0
   10.1390   -4.6920    0.0000 O   0  0
    5.1380   -3.4550    0.0000 O   0  0
    9.4250   -5.9300    0.0000 O   0  0
    3.7090   -3.4550    0.0000 O   0  0
    7.2820   -2.2170    0.0000 C   0  0  1  0  0  0
    7.9960   -2.6300    0.0000 C   0  0
    8.7100   -2.2170    0.0000 C   0  0
    9.4250   -2.6300    0.0000 C   0  0
    8.7100   -3.8670    0.0000 C   0  0
   10.1390   -2.2170    0.0000 C   0  0
    8.7100   -4.6920    0.0000 C   0  0
    7.9960   -3.4550    0.0000 C   0  0
    6.5670   -5.1050    0.0000 C   0  0
   10.8540   -2.6300    0.0000 C   0  0
    5.1380   -5.1050    0.0000 C   0  0  2  0  0  0
    5.8530   -4.6920    0.0000 C   0  0  1  0  0  0
    5.8530   -3.8670    0.0000 C   0  0  1  0  0  0
    4.4240   -4.6920    0.0000 C   0  0
    9.4250   -5.1050    0.0000 C   0  0
    7.2820   -3.8670    0.0000 C   0  0
    7.2820   -4.6920    0.0000 C   0  0
    6.5670   -2.6300    0.0000 C   0  0
    6.5670   -3.4550    0.0000 C   0  0
    4.4240   -3.8670    0.0000 C   0  0
  7  1  1  1
 17  2  1  1
  3 21  1  0
  4 19  1  0
  4 26  1  0
  5 21  2  0
  6 26  2  0
  7  8  1  0
  7 24  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  0
 12 16  1  0
 13 21  1  0
 14 22  1  0
 18 15  1  1
 15 23  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 19 25  1  6
 20 26  1  0
 22 23  2  0
 24 25  2  0
M  END
> <Synonyms>
11-Dehydro-thromboxane B2

> <Source_Id>
HMDB04242

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11-Dehydro-thromboxane B2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)O

> <MMDid>
13001

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 37 37  0  0  1  0            999 V2000
    5.6100    4.4510    0.0000 P   0  0
    9.6640    2.8310    0.0000 P   0  0
    7.9490    1.4800    0.0000 P   0  0
    9.3520    4.9910    0.0000 P   0  0
    4.8310    4.1810    0.0000 O   0  0
    6.3900    4.7210    0.0000 O   0  0
    8.8840    2.5610    0.0000 O   0  0
    9.1960    4.1810    0.0000 O   0  0
    7.3250    2.0210    0.0000 O   0  0
    5.8800    3.6720    0.0000 O   0  0
    9.9340    2.0510    0.0000 O   0  0
   10.4430    3.1010    0.0000 O   0  0
   10.1620    4.8350    0.0000 O   0  0
    9.5080    5.8010    0.0000 O   0  0
    7.4090    0.8570    0.0000 O   0  0
    8.5720    0.9400    0.0000 O   0  0
    7.9490    5.2610    0.0000 O   0  0
    6.0780    3.1010    0.0000 O   0  0
    2.4920    3.3710    0.0000 O   0  0
    1.8680    3.9110    0.0000 O   0  0
    5.3400    5.2310    0.0000 O   0  0
    9.3940    3.6100    0.0000 O   0  0
    8.5420    5.1470    0.0000 O   0  0
    8.4890    2.1040    0.0000 O   0  0
    3.8950    3.1010    0.0000 O   0  0
    1.4010    5.2610    0.0000 O   0  0
    3.4270    4.4510    0.0000 C   0  0  1  0  0  0
    4.2070    4.7210    0.0000 C   0  0
    2.8040    4.9910    0.0000 C   0  0
    8.2610    3.1010    0.0000 C   0  0
    7.4810    2.8310    0.0000 C   0  0  1  0  0  0
    8.4160    3.9110    0.0000 C   0  0  2  0  0  0
    7.0130    4.1810    0.0000 C   0  0
    6.8570    3.3710    0.0000 C   0  0  2  0  0  0
    7.7930    4.4510    0.0000 C   0  0  2  0  0  0
    3.2720    3.6410    0.0000 C   0  0
    2.0240    4.7210    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1 10  1  0
  1 21  2  0
  2  7  1  0
  2 11  1  0
  2 12  1  0
  2 22  2  0
  3  9  1  0
  3 15  1  0
  3 16  1  0
  3 24  2  0
  4  8  1  0
  4 13  1  0
  4 14  1  0
  4 23  2  0
  5 28  1  0
  6 33  1  0
  7 30  1  0
 32  8  1  6
 31  9  1  6
 35 17  1  6
 34 18  1  1
 19 36  1  0
 20 37  1  0
 25 36  2  0
 26 37  2  0
 27 28  1  0
 27 29  1  6
 27 36  1  0
 29 37  1  0
 30 31  1  0
 30 32  1  0
 31 34  1  0
 32 35  1  0
 33 34  1  0
 33 35  1  0
M  END
> <Synonyms>
Phosphatidylinositol-3,4,5-trisphosphate

> <Source_Id>
HMDB04249

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphatidylinositol-3,4,5-trisphosphate

> <Canonical_Smiles>
O[C@H]1C(OP(=O)(O)OC[C@@H](CC(=O)O)C(=O)O)[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O

> <MMDid>
13002

> <Molecular_Formula>
C11H22O22P4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.955328

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
   24.0500    5.1430    0.0000 S   0  0
   12.5010    4.0260    0.0000 P   0  0
   13.3320    5.5560    0.0000 P   0  0
   14.7610    5.5560    0.0000 P   0  0
   10.4350    5.4790    0.0000 O   0  0
   11.7160    3.7700    0.0000 O   0  0
    9.9600    3.3970    0.0000 O   0  0
   12.6180    5.1430    0.0000 O   0  0
   12.7560    3.2410    0.0000 O   0  0
   13.2850    4.2800    0.0000 O   0  0
   14.0470    5.9680    0.0000 O   0  0
   12.2460    4.8100    0.0000 O   0  0
   15.4760    5.1430    0.0000 O   0  0
   12.9200    6.2700    0.0000 O   0  0
   13.7450    4.8410    0.0000 O   0  0
   17.6190    3.9060    0.0000 O   0  0
   14.3490    4.8410    0.0000 O   0  0
   15.1740    6.2700    0.0000 O   0  0
   18.3340    5.9680    0.0000 O   0  0
   21.1920    5.9680    0.0000 O   0  0
   24.7640    3.9060    0.0000 O   0  0
    9.0630    4.9520    0.0000 N   0  0
    7.7570    4.6740    0.0000 N   0  0
    8.9050    6.4510    0.0000 N   0  0
    7.5460    6.8920    0.0000 N   0  0
    6.4840    5.9360    0.0000 N   0  0
   19.0480    4.7300    0.0000 N   0  0
   21.9060    4.7300    0.0000 N   0  0
   11.1030    4.3230    0.0000 C   0  0  2  0  0  0
   10.2960    4.1510    0.0000 C   0  0
   11.1890    5.1430    0.0000 C   0  0  1  0  0  0
    9.8830    4.8660    0.0000 C   0  0  1  0  0  0
   11.9040    5.5560    0.0000 C   0  0
    8.6500    5.6660    0.0000 C   0  0
    8.5110    4.3390    0.0000 C   0  0
    7.8430    5.4950    0.0000 C   0  0
   16.9050    5.1430    0.0000 C   0  0
    7.2910    6.1080    0.0000 C   0  0
   17.6190    4.7300    0.0000 C   0  0  2  0  0  0
   16.1900    5.5560    0.0000 C   0  0
   16.4920    4.4290    0.0000 C   0  0
   17.3170    5.8580    0.0000 C   0  0
    8.3530    7.0640    0.0000 C   0  0
   18.3340    5.1430    0.0000 C   0  0
   19.7630    5.1430    0.0000 C   0  0
   25.4780    7.6180    0.0000 C   0  0
   20.4770    4.7300    0.0000 C   0  0
   25.4780    8.4430    0.0000 C   0  0
   26.1930    7.2060    0.0000 C   0  0
   24.7640    8.8560    0.0000 C   0  0
   26.1930    6.3800    0.0000 C   0  0
   24.7640    9.6800    0.0000 C   0  0
   26.9080    5.9680    0.0000 C   0  0
   21.1920    5.1430    0.0000 C   0  0
   24.0500   10.0930    0.0000 C   0  0
   26.9080    5.1430    0.0000 C   0  0
   22.6210    5.1430    0.0000 C   0  0
   26.1930    4.7300    0.0000 C   0  0
   23.3350    4.7300    0.0000 C   0  0
   25.4780    5.1430    0.0000 C   0  0
   24.7640    4.7300    0.0000 C   0  0
  1 59  1  0
  1 61  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 15  2  0
  4 11  1  0
  4 13  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  6
  7 30  1  0
  8 33  1  0
 13 40  1  0
 39 16  1  6
 19 44  2  0
 20 54  2  0
 21 61  2  0
 32 22  1  6
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 43  1  0
 25 38  1  0
 25 43  2  0
 26 38  1  0
 27 44  1  0
 27 45  1  0
 28 54  1  0
 28 57  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  6
 34 36  1  0
 36 38  2  0
 37 39  1  0
 37 40  1  0
 37 41  1  0
 37 42  1  0
 39 44  1  0
 45 47  1  0
 46 48  1  0
 46 49  1  0
 47 54  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 55  1  0
 53 56  1  0
 56 58  2  0
 57 59  1  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
3Z-dodecenoyl-CoA
LMFA07050009

> <Source_Id>
HMDB04257
LMFA07050009

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3Z-dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13003

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   40.8160   -8.7830    0.0000 S   0  0
   54.0360   -7.5110    0.0000 P   0  0
   51.5410   -8.7140    0.0000 P   0  0
   50.1130   -8.6680    0.0000 P   0  0
   53.7300  -10.0180    0.0000 O   0  0
   54.6320   -8.0830    0.0000 O   0  0
   55.7890   -9.4540    0.0000 O   0  0
   52.2420   -9.1490    0.0000 O   0  0
   54.6080   -6.9160    0.0000 O   0  0
   53.4410   -6.9400    0.0000 O   0  0
   53.4650   -8.1060    0.0000 O   0  0
   50.8400   -8.2790    0.0000 O   0  0
   51.9760   -8.0130    0.0000 O   0  0
   49.3860   -9.0580    0.0000 O   0  0
   51.1060   -9.4150    0.0000 O   0  0
   47.2040  -10.2260    0.0000 O   0  0
   50.5020   -9.3950    0.0000 O   0  0
   49.7240   -7.9410    0.0000 O   0  0
   46.5560   -8.1410    0.0000 O   0  0
   40.0620   -9.9970    0.0000 O   0  0
   43.6990   -8.0500    0.0000 O   0  0
   54.8420  -10.9790    0.0000 N   0  0
   55.7030  -11.9990    0.0000 N   0  0
   53.5950  -11.8260    0.0000 N   0  0
   53.8470  -13.2320    0.0000 N   0  0
   55.1910  -13.7170    0.0000 N   0  0
   45.8020   -9.3550    0.0000 N   0  0
   42.9450   -9.2640    0.0000 N   0  0
   54.4340   -8.8840    0.0000 C   0  0  2  0  0  0
   54.9660   -9.5140    0.0000 C   0  0
   53.6700   -9.1950    0.0000 C   0  0  1  0  0  0
   54.5310  -10.2150    0.0000 C   0  0  1  0  0  0
   52.9690   -8.7600    0.0000 C   0  0
   54.4070  -11.6800    0.0000 C   0  0
   55.6430  -11.1760    0.0000 C   0  0
   54.9390  -12.3100    0.0000 C   0  0
   54.6590  -13.0860    0.0000 C   0  0
   47.9570   -9.0120    0.0000 C   0  0
   53.3150  -12.6020    0.0000 C   0  0
   32.9480   -8.9430    0.0000 C   0  0
   33.6750   -8.5540    0.0000 C   0  0
   48.6850   -8.6220    0.0000 C   0  0
   47.2300   -9.4010    0.0000 C   0  0  2  0  0  0
   32.2470   -8.5080    0.0000 C   0  0
   34.3760   -8.9890    0.0000 C   0  0
   31.5200   -8.8970    0.0000 C   0  0
   35.1040   -8.5990    0.0000 C   0  0
   30.8190   -8.4620    0.0000 C   0  0
   35.8040   -9.0350    0.0000 C   0  0
   48.3470   -9.7390    0.0000 C   0  0
   47.5680   -8.2840    0.0000 C   0  0
   30.0920   -8.8510    0.0000 C   0  0
   36.5320   -8.6450    0.0000 C   0  0
   29.3910   -8.4160    0.0000 C   0  0
   37.2330   -9.0800    0.0000 C   0  0
   28.6630   -8.8060    0.0000 C   0  0
   37.9600   -8.6910    0.0000 C   0  0
   46.5290   -8.9660    0.0000 C   0  0
   27.9620   -8.3700    0.0000 C   0  0
   38.6610   -9.1260    0.0000 C   0  0
   27.2350   -8.7600    0.0000 C   0  0
   39.3880   -8.7370    0.0000 C   0  0
   45.1010   -8.9200    0.0000 C   0  0
   26.5340   -8.3240    0.0000 C   0  0
   44.3740   -9.3090    0.0000 C   0  0
   40.0890   -9.1720    0.0000 C   0  0
   43.6730   -8.8740    0.0000 C   0  0
   41.5170   -9.2180    0.0000 C   0  0
   42.2440   -8.8280    0.0000 C   0  0
  1 66  1  0
  1 68  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 11  2  0
  3  8  1  0
  3 12  1  0
  3 13  1  0
  3 15  2  0
  4 12  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  6
  7 30  1  0
  8 33  1  0
 14 42  1  0
 43 16  1  1
 19 58  2  0
 20 66  2  0
 21 67  2  0
 32 22  1  6
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 39  1  0
 25 37  1  0
 25 39  2  0
 26 37  1  0
 27 58  1  0
 27 63  1  0
 28 67  1  0
 28 69  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  6
 34 36  1  0
 36 37  2  0
 38 42  1  0
 38 43  1  0
 38 50  1  0
 38 51  1  0
 40 41  1  0
 40 44  1  0
 41 45  1  0
 43 58  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 52  1  0
 49 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 56 59  1  0
 57 60  1  0
 59 61  1  0
 60 62  1  0
 61 64  1  0
 62 66  1  0
 63 65  1  0
 65 67  1  0
 68 69  1  0
M  END
> <Synonyms>
Eicosanoyl-CoA
LMFA07050006

> <Source_Id>
HMDB04258
LMFA07050006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Eicosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13004

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210910592D

 23 27  0  0  1  0            999 V2000
    7.6130   -0.0310    0.0000 N   0  0
    8.9920   -1.4560    0.0000 N   0  0
    7.9850   -2.6600    0.0000 N   0  0
    6.3390   -1.5520    0.0000 N   0  0
    9.3550   -2.1970    0.0000 C   0  0
    8.7140   -3.0460    0.0000 C   0  0
   10.1720   -2.0820    0.0000 C   0  0
    8.5720   -3.8590    0.0000 C   0  0
   10.3140   -1.2690    0.0000 C   0  0
    5.0550   -1.1860    0.0000 C   0  0
    7.7550   -3.9740    0.0000 C   0  0
    8.1110    1.2080    0.0000 C   0  0
    7.2880    1.2640    0.0000 C   0  0
    5.0850   -2.0100    0.0000 C   0  0
    9.5850   -0.8820    0.0000 C   0  0
    5.8300   -0.9020    0.0000 C   0  0
    7.3920   -3.2330    0.0000 C   0  0
    8.3120    0.4070    0.0000 C   0  0
    6.9800    0.4990    0.0000 C   0  0
    5.8780   -2.2360    0.0000 C   0  0
    9.2230   -0.1410    0.0000 C   0  0
    6.2810    0.0610    0.0000 C   0  0
    6.3870   -2.8860    0.0000 C   0  0
  1 18  1  0
  1 19  1  0
  2  5  1  0
  2 15  2  0
  3  6  1  0
  3 17  2  0
  4 16  2  0
  4 20  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
  9 15  1  0
 10 14  1  0
 10 16  1  0
 11 17  1  0
 12 13  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 21  2  0
 19 22  2  0
 20 23  2  0
M  END
> <Synonyms>
Corrinoid

> <Source_Id>
HMDB04269

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Corrinoid

> <Canonical_Smiles>
C1CC2=NC1C3CCC(=N3)\C=C/4\CCC(=N4)\C=C/5\CC\C(=C\2)\N5

> <MMDid>
13005

> <Molecular_Formula>
C19H22N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.184446

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    4.7940    1.0780    0.0000 O   0  0
    3.9210   -1.6010    0.0000 O   0  0
    2.0760   -1.9890    0.0000 O   0  0
    5.3090    1.0120    0.0000 O   0  0
    4.1750   -0.7190    0.0000 O   0  0
    3.0750    0.9190    0.0000 O   0  0
    6.5970    0.4340    0.0000 O   0  0
    4.2670    0.4440    0.0000 C   0  0
    3.4060    0.4500    0.0000 C   0  0
    6.8720   -1.1930    0.0000 C   0  0
    3.0630    0.0940    0.0000 C   0  0
    3.6240   -0.3460    0.0000 C   0  0  2  0  0  0
    4.5530   -0.3300    0.0000 C   0  0  2  0  0  0
    3.3030   -1.0540    0.0000 C   0  0  1  0  0  0
    2.6830   -1.4310    0.0000 C   0  0  2  0  0  0
    3.2030   -0.7190    0.0000 C   0  0  1  0  0  0
    5.1880    0.1960    0.0000 C   0  0  1  0  0  0
    4.6900   -1.1430    0.0000 C   0  0  1  0  0  0
    2.3540    0.5170    0.0000 C   0  0
    5.9620   -0.0920    0.0000 C   0  0
    6.0990   -0.9050    0.0000 C   0  0
    5.4630   -1.4310    0.0000 C   0  0
  1  8  1  0
 14  2  1  6
 15  3  1  1
 17  4  1  6
 16  5  1  6
  5 18  1  0
  6 11  1  0
  6 19  1  0
  7 20  2  0
 13  8  1  6
 12  9  1  6
 10 21  1  0
 12 11  1  1
 11 16  1  0
 11 19  1  0
 12 13  1  0
 12 14  1  0
 13 17  1  1
 13 18  1  0
 14 15  1  0
 15 16  1  0
 17 20  1  0
 18 22  1  1
 20 21  1  0
 21 22  2  0
M  END
> <Synonyms>
Nivalenol

> <Source_Id>
HMDB04304

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nivalenol

> <Canonical_Smiles>
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C34CO4)[C@@]2(CO)[C@H](O)C1=O

> <MMDid>
13006

> <Molecular_Formula>
C15H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.120905

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.0420   -0.0940    0.0000 O   0  0
    4.8510    1.5560    0.0000 O   0  0
    6.2800   -0.9190    0.0000 O   0  0
    3.3520   -0.7610    0.0000 N   0  0
    3.3520    0.5740    0.0000 N   0  0
    4.8510   -0.9190    0.0000 N   0  0
    5.5660    0.3190    0.0000 N   0  0
    4.1370   -0.5060    0.0000 C   0  0
    4.1370    0.3190    0.0000 C   0  0
    2.8670   -0.0940    0.0000 C   0  0
    4.8510    0.7310    0.0000 C   0  0
    3.0970   -1.5460    0.0000 C   0  0
    3.0970    1.3580    0.0000 C   0  0
    5.5660   -0.5060    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 14  2  0
  4  8  1  0
  4 10  1  0
  4 12  1  0
  5  9  1  0
  5 10  1  0
  5 13  1  0
  6  8  1  0
  6 14  1  0
  7 11  1  0
  7 14  1  0
  8  9  2  0
  9 11  1  0
M  END
> <Synonyms>
7,9-Dimethyluric acid

> <Source_Id>
HMDB04308

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7,9-Dimethyluric acid

> <Canonical_Smiles>
CN1C(=O)N(C)C2=C1NC(=O)NC2=O

> <MMDid>
13007

> <Molecular_Formula>
C7H8N4O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.059641

$$$$

  SciTegic01210910592D

 38 42  0  0  1  0            999 V2000
   11.0480   -4.8010    0.0000 S   0  0
   11.1910   -3.9890    0.0000 O   0  0
   11.8600   -4.9440    0.0000 O   0  0
   11.9400   -1.9310    0.0000 O   0  0
    4.5140   -3.3600    0.0000 O   0  0
   10.9040   -5.6140    0.0000 O   0  0
   10.2350   -4.6580    0.0000 O   0  0
    5.7520   -4.0750    0.0000 O   0  0
   10.5590   -3.4580    0.0000 C   0  0
   11.4770   -2.9280    0.0000 C   0  0
    5.0700   -0.4040    0.0000 C   0  0
    4.1520   -0.9350    0.0000 C   0  0
    7.8140   -3.3600    0.0000 C   0  0
    9.0520   -1.2170    0.0000 C   0  0
    7.3160   -3.4660    0.0000 C   0  0
   10.7020   -2.6460    0.0000 C   0  0  2  0  0  0
    4.9270   -1.2170    0.0000 C   0  0
    8.2270   -2.6460    0.0000 C   0  0  2  0  0  0
    9.4640   -1.9310    0.0000 C   0  0  2  0  0  0
    5.7520   -2.6460    0.0000 C   0  0  2  0  0  0
    7.4020   -2.6460    0.0000 C   0  0  1  0  0  0
   11.1140   -1.9310    0.0000 C   0  0  2  0  0  0
    9.8770   -2.6460    0.0000 C   0  0  1  0  0  0
    8.6400   -1.9310    0.0000 C   0  0  1  0  0  0
    6.1640   -1.9310    0.0000 C   0  0  1  0  0  0
    5.7520   -1.2170    0.0000 C   0  0
    4.5140   -1.9310    0.0000 C   0  0
    9.8770   -1.2170    0.0000 C   0  0
    8.6400   -3.3600    0.0000 C   0  0
    4.9270   -2.6460    0.0000 C   0  0
    6.1640   -3.3600    0.0000 C   0  0
    6.9900   -3.3600    0.0000 C   0  0
   10.7020   -1.2170    0.0000 C   0  0
    9.4640   -3.3600    0.0000 C   0  0
    8.2270   -1.2170    0.0000 C   0  0
    5.3400   -3.3600    0.0000 C   0  0
    6.9900   -1.9310    0.0000 C   0  0
    7.4020   -1.2170    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  6  2  0
  1  7  2  0
  2  9  1  0
 22  4  1  6
  5 36  1  0
  8 36  2  0
 16  9  1  1
 16 10  1  6
 11 17  1  0
 12 17  1  0
 18 13  1  6
 19 14  1  6
 21 15  1  1
 16 22  1  0
 16 23  1  0
 17 26  1  0
 17 27  1  0
 18 21  1  0
 18 24  1  0
 18 29  1  1
 19 23  1  0
 19 24  1  0
 19 28  1  1
 20 25  1  0
 20 30  1  0
 20 31  1  1
 20 36  1  6
 21 32  1  6
 21 37  1  0
 22 33  1  0
 23 34  1  6
 24 35  1  6
 25 26  1  1
 25 37  1  0
 27 30  1  0
 28 33  1  0
 29 34  1  0
 31 32  1  0
 35 38  1  0
 37 38  2  0
M  END
> <Synonyms>
Triterpenoid

> <Source_Id>
HMDB04309

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Triterpenoid

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

> <MMDid>
13008

> <Molecular_Formula>
C30H48O7S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.312076

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.4300    0.2220    0.0000 O   0  0
    4.5250   -0.1900    0.0000 O   0  0
    3.4700   -1.6420    0.0000 O   0  0
    1.8490   -1.9080    0.0000 O   0  0
    3.4700    1.2620    0.0000 N   0  0
    3.4700    2.5970    0.0000 N   0  0
    4.9690    1.1040    0.0000 N   0  0
    5.6830    2.3420    0.0000 N   0  0
    4.9690    3.5800    0.0000 N   0  0
    3.7000   -0.1900    0.0000 C   0  0
    3.2150    0.4770    0.0000 C   0  0
    3.2150   -0.8580    0.0000 C   0  0
    2.4300   -0.6020    0.0000 C   0  0
    1.7630   -1.0880    0.0000 C   0  0
    4.2540    1.5170    0.0000 C   0  0
    2.9850    1.9300    0.0000 C   0  0
    4.2540    2.3420    0.0000 C   0  0
    4.9370   -0.9040    0.0000 C   0  0
    4.9690    2.7540    0.0000 C   0  0
    5.6830    1.5170    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2 10  1  0
  2 18  1  0
  3 12  1  0
  4 14  1  0
  5 11  1  0
  5 15  1  0
  5 16  1  0
  6 16  2  0
  6 17  1  0
  7 15  2  0
  7 20  1  0
  8 19  1  0
  8 20  2  0
  9 19  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 17  1  0
 17 19  2  0
M  END
> <Synonyms>
2'-O-Methyladenosine

> <Source_Id>
HMDB04326

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2'-O-Methyladenosine

> <Canonical_Smiles>
COC1C(O)C(CO)OC1n2cnc3c(N)ncnc23

> <MMDid>
13009

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    1.3020    0.0110    0.0000 O   0  0
    4.1120    1.6610    0.0000 O   0  0
    5.5400   -0.8140    0.0000 O   0  0
    2.6120   -0.6570    0.0000 N   0  0
    2.6120    0.6780    0.0000 N   0  0
    4.1120   -0.8140    0.0000 N   0  0
    4.8260    0.4230    0.0000 N   0  0
    3.3970   -0.4020    0.0000 C   0  0
    3.3970    0.4230    0.0000 C   0  0
    2.1280    0.0110    0.0000 C   0  0
    4.1120    0.8360    0.0000 C   0  0
    4.8260   -0.4020    0.0000 C   0  0
    2.3580   -1.4410    0.0000 C   0  0
    2.3580    1.4630    0.0000 C   0  0
    4.1120   -1.6390    0.0000 C   0  0
    5.5400    0.8360    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 12  2  0
  4  8  1  0
  4 10  1  0
  4 13  1  0
  5  9  1  0
  5 10  1  0
  5 14  1  0
  6  8  1  0
  6 12  1  0
  6 15  1  0
  7 11  1  0
  7 12  1  0
  7 16  1  0
  8  9  2  0
  9 11  1  0
M  END
> <Synonyms>
Temurin

> <Source_Id>
HMDB04328

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Temurin

> <Canonical_Smiles>
CN1C(=O)N(C)C2=C(N(C)C(=O)N2C)C1=O

> <MMDid>
13010

> <Molecular_Formula>
C9H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.090941

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    3.5390    1.8760    0.0000 O   0  0
    4.2530    0.6390    0.0000 N   0  0
    2.8240    0.6390    0.0000 N   0  0
    4.9680   -0.5990    0.0000 N   0  0
    4.2530   -0.1860    0.0000 C   0  0
    3.5390   -0.5990    0.0000 C   0  0
    3.5390    1.0510    0.0000 C   0  0
    2.8240   -0.1860    0.0000 C   0  0
    2.8240    2.2890    0.0000 C   0  0
  1  7  1  0
  1  9  1  0
  2  5  2  0
  2  7  1  0
  3  7  2  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
M  END
> <Synonyms>
2-O-Methylcytosine

> <Source_Id>
HMDB04339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-O-Methylcytosine

> <Canonical_Smiles>
COc1nccc(N)n1

> <MMDid>
13011

> <Molecular_Formula>
C5H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.058912

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   12.8730  -10.0560    0.0000 O   0  0
   11.4440  -13.3560    0.0000 O   0  0
   14.3020  -10.8810    0.0000 C   0  0
   13.5880  -11.2940    0.0000 C   0  0
   15.0160  -11.2940    0.0000 C   0  0
   12.8730  -10.8810    0.0000 C   0  0
   15.7310  -10.8810    0.0000 C   0  0
   16.4460  -11.2940    0.0000 C   0  0
   12.1590  -11.2940    0.0000 C   0  0
   12.1590  -12.1190    0.0000 C   0  0
   11.4440  -12.5310    0.0000 C   0  0
  1  6  1  0
  2 11  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Synonyms>
4-Hydroxynonenal
LMFA06000051

> <Source_Id>
HMDB04362
LMFA06000051

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxynonenal

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=O

> <MMDid>
13012

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    8.2790    0.2470    0.0000 O   0  0
    5.3930   -1.7780    0.0000 N   0  0
    5.3510    1.7390    0.0000 N   0  0
    5.6480   -0.9930    0.0000 C   0  0
    5.0960   -0.3800    0.0000 C   0  0
    5.9450   -2.3910    0.0000 C   0  0
    7.5650    0.6600    0.0000 C   0  0
    6.1360    1.4840    0.0000 C   0  0
    5.3510    0.4050    0.0000 C   0  0
    6.1360    0.6600    0.0000 C   0  0
    4.8660    1.0720    0.0000 C   0  0
    6.8500    0.2470    0.0000 C   0  0
    7.5650    1.4840    0.0000 C   0  0
    6.8500    1.8970    0.0000 C   0  0
  1  7  1  0
  2  4  1  0
  2  6  1  0
  3  8  1  0
  3 11  1  0
  4  5  1  0
  5  9  1  0
  7 12  1  0
  7 13  2  0
  8 10  1  0
  8 14  2  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 13 14  1  0
M  END
> <Synonyms>
N-Methylserotonin

> <Source_Id>
HMDB04369

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methylserotonin

> <Canonical_Smiles>
CNCCc1c[nH]c2ccc(O)cc12

> <MMDid>
13013

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
    6.8960    1.3120    0.0000 C   0  0
    7.1760    2.0880    0.0000 C   0  0
    6.6450    2.7190    0.0000 C   0  0
    5.8330    2.5740    0.0000 C   0  0
    5.5520    1.7980    0.0000 C   0  0
    6.0840    1.1670    0.0000 C   0  0
    5.3010    3.2040    0.0000 C   0  0
    4.4890    3.0590    0.0000 C   0  0
    4.2080    2.2830    0.0000 C   0  0  2  0  0  0
    4.7400    1.6520    0.0000 C   0  0  2  0  0  0
    3.3960    2.1380    0.0000 C   0  0  1  0  0  0
    3.1160    1.3620    0.0000 C   0  0  2  0  0  0
    3.6480    0.7310    0.0000 C   0  0
    4.4600    0.8770    0.0000 C   0  0
    2.7450    2.6440    0.0000 C   0  0
    2.0620    2.1810    0.0000 C   0  0
    2.2910    1.3890    0.0000 C   0  0
    1.7850    0.7380    0.0000 O   0  0
    7.9890    2.2330    0.0000 O   0  0
    7.7370    3.6400    0.0000 C   0  0  2  0  0  0
    8.0170    4.4160    0.0000 C   0  0  2  0  0  0
    8.8300    4.5610    0.0000 C   0  0  1  0  0  0
    9.3610    3.9300    0.0000 C   0  0  2  0  0  0
    9.0810    3.1540    0.0000 O   0  0
    8.2690    3.0090    0.0000 C   0  0  1  0  0  0
   10.1740    4.0760    0.0000 O   0  0
    7.4860    5.0470    0.0000 O   0  0
    2.7560    0.6200    0.0000 C   0  0
    6.9250    3.4950    0.0000 O   0  0
    9.1100    5.3370    0.0000 O   0  0
    7.4280    0.6820    0.0000 O   0  0
    7.9600    0.0510    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1 31  1  0
  2  3  2  0
  2 19  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 10  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 28  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 25 19  1  1
 20 21  1  0
 20 25  1  0
 20 29  1  6
 21 22  1  0
 21 27  1  1
 22 23  1  0
 22 30  1  6
 23 24  1  0
 23 26  1  1
 24 25  1  0
 31 32  1  0
M  END
> <Synonyms>
2-Methoxyestrone 3-glucuronide

> <Source_Id>
HMDB04482

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methoxyestrone 3-glucuronide

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
13014

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   10.1010    2.9350    0.0000 O   0  0
    3.8980    1.4390    0.0000 O   0  0
    8.4900    1.5340    0.0000 C   0  0  2  0  0  0
    8.7700    2.3100    0.0000 C   0  0  2  0  0  0
    7.6780    1.3890    0.0000 C   0  0  1  0  0  0
    7.1460    2.0200    0.0000 C   0  0  2  0  0  0
    8.2380    2.9410    0.0000 C   0  0
    9.5950    2.2830    0.0000 C   0  0  2  0  0  0
    7.4260    2.7960    0.0000 C   0  0
    9.1410    1.0280    0.0000 C   0  0
    6.3340    1.8740    0.0000 C   0  0  2  0  0  0
    9.8240    1.4910    0.0000 C   0  0
    7.3980    0.6130    0.0000 C   0  0
    9.1300    3.0520    0.0000 C   0  0
    6.0540    1.0980    0.0000 C   0  0
    5.8020    2.5050    0.0000 C   0  0
    6.5860    0.4680    0.0000 C   0  0
    5.2420    0.9530    0.0000 C   0  0
    4.9900    2.3600    0.0000 C   0  0
    4.7100    1.5840    0.0000 C   0  0  2  0  0  0
  8  1  1  1
 20  2  1  1
  3  4  1  0
  3  5  1  0
  3 10  1  1
  4  7  1  6
  4  8  1  0
  4 14  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  1
  6 11  1  0
  7  9  1  0
  8 12  1  0
 10 12  1  0
 11 15  1  0
 11 16  1  6
 13 17  1  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
 18 20  1  0
 19 20  1  0
M  END
> <Synonyms>
19-Nor-5-androstenediol

> <Source_Id>
HMDB04590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
19-Nor-5-androstenediol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O

> <MMDid>
13015

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 60 62  0  0  1  0            999 V2000
   19.2080   -2.3360    0.0000 S   0  0
    9.9200   -2.7480    0.0000 P   0  0
    8.4910   -2.7480    0.0000 P   0  0
    6.7030   -0.1560    0.0000 P   0  0
    9.2060   -3.1610    0.0000 O   0  0
   10.6350   -2.3360    0.0000 O   0  0
    7.7770   -2.3360    0.0000 O   0  0
    6.8750   -0.9630    0.0000 O   0  0
   10.3330   -3.4630    0.0000 O   0  0
    8.9040   -2.0340    0.0000 O   0  0
    7.5100    0.0150    0.0000 O   0  0
    6.5320    0.6510    0.0000 O   0  0
   21.3520   -1.0980    0.0000 O   0  0
   12.7780   -1.0980    0.0000 O   0  0
    5.1190   -0.5900    0.0000 O   0  0
    5.5940   -2.6710    0.0000 O   0  0
    9.5080   -2.0340    0.0000 O   0  0
    8.0790   -3.4630    0.0000 O   0  0
    5.8960   -0.3280    0.0000 O   0  0
   19.9230   -1.0980    0.0000 O   0  0
   13.4920   -3.1610    0.0000 O   0  0
   16.3500   -3.1610    0.0000 O   0  0
   14.2070   -1.9230    0.0000 N   0  0
   17.0650   -1.9230    0.0000 N   0  0
    1.6430   -3.1290    0.0000 N   0  0
    4.2220   -2.1440    0.0000 N   0  0
    2.9160   -1.8670    0.0000 N   0  0
    2.7050   -4.0850    0.0000 N   0  0
    4.0640   -3.6440    0.0000 N   0  0
   12.0640   -2.3360    0.0000 C   0  0
   21.3520   -1.9230    0.0000 C   0  0
   20.6370   -2.3360    0.0000 C   0  0
   12.7780   -1.9230    0.0000 C   0  0  2  0  0  0
   23.4950   -2.3360    0.0000 C   0  0
   18.4940   -1.9230    0.0000 C   0  0
   11.3490   -2.7480    0.0000 C   0  0
   17.7790   -2.3360    0.0000 C   0  0
   14.9210   -2.3360    0.0000 C   0  0
    7.0620   -2.7480    0.0000 C   0  0
   15.6360   -1.9230    0.0000 C   0  0
   22.0660   -2.3360    0.0000 C   0  0
   12.4760   -3.0500    0.0000 C   0  0
   11.6510   -1.6210    0.0000 C   0  0
   20.6370   -3.1610    0.0000 C   0  0
   24.2100   -1.9230    0.0000 C   0  0
   23.4950   -3.1610    0.0000 C   0  0
    5.0420   -2.0580    0.0000 C   0  0  1  0  0  0
    6.3480   -2.3360    0.0000 C   0  0  2  0  0  0
    5.4550   -1.3440    0.0000 C   0  0  1  0  0  0
    6.2620   -1.5150    0.0000 C   0  0  2  0  0  0
   19.9230   -1.9230    0.0000 C   0  0
   13.4920   -2.3360    0.0000 C   0  0
   16.3500   -2.3360    0.0000 C   0  0
   22.7810   -1.9230    0.0000 C   0  0
   22.7810   -1.0980    0.0000 C   0  0
    2.4500   -3.3000    0.0000 C   0  0
    3.8090   -2.8590    0.0000 C   0  0
    3.0020   -2.6870    0.0000 C   0  0
    3.6700   -1.5310    0.0000 C   0  0
    3.5120   -4.2570    0.0000 C   0  0
  1 35  1  0
  1 51  1  0
  2  5  1  0
  2  6  1  0
  2  9  1  0
  2 17  2  0
  3  5  1  0
  3  7  1  0
  3 10  1  0
  3 18  2  0
  4  8  1  0
  4 11  1  0
  4 12  1  0
  4 19  2  0
  6 36  1  0
  7 39  1  0
 50  8  1  6
 13 31  1  0
 33 14  1  1
 49 15  1  6
 16 47  1  0
 16 48  1  0
 20 51  2  0
 21 52  2  0
 22 53  2  0
 23 38  1  0
 23 52  1  0
 24 37  1  0
 24 53  1  0
 25 56  1  0
 47 26  1  1
 26 57  1  0
 26 59  1  0
 27 58  1  0
 27 59  2  0
 28 56  1  0
 28 60  2  0
 29 57  2  0
 29 60  1  0
 30 33  1  0
 30 36  1  0
 30 42  1  0
 30 43  1  0
 31 32  1  0
 31 41  1  0
 32 44  1  0
 32 51  1  0
 33 52  1  0
 34 45  1  0
 34 46  1  0
 34 54  1  0
 35 37  1  0
 38 40  1  0
 48 39  1  1
 40 53  1  0
 41 54  1  0
 47 49  1  0
 48 50  1  0
 49 50  1  0
 54 55  2  0
 56 58  2  0
 57 58  1  0
M  END
> <Synonyms>
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

> <Source_Id>
HMDB04601

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13016

> <Molecular_Formula>
C31H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.230245

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    7.8080    0.0520    0.0000 O   0  0
    9.9800    3.0040    0.0000 O   0  0
    3.7770    1.5090    0.0000 O   0  0
    7.0250    2.0890    0.0000 C   0  0  1  0  0  0
    7.5570    1.4590    0.0000 C   0  0  2  0  0  0
    8.3690    1.6040    0.0000 C   0  0  1  0  0  0
    8.6490    2.3800    0.0000 C   0  0  2  0  0  0
    6.2130    1.9440    0.0000 C   0  0  2  0  0  0
    7.3060    2.8650    0.0000 C   0  0
    8.1180    3.0110    0.0000 C   0  0
    7.2770    0.6830    0.0000 C   0  0  1  0  0  0
    9.0200    1.0980    0.0000 C   0  0
    5.9330    1.1680    0.0000 C   0  0
    5.6810    2.5750    0.0000 C   0  0
    9.4740    2.3530    0.0000 C   0  0
    9.7030    1.5610    0.0000 C   0  0
    6.4650    0.5380    0.0000 C   0  0
    9.0090    3.1220    0.0000 C   0  0
    6.4930    2.7200    0.0000 C   0  0
    5.1210    1.0230    0.0000 C   0  0
    4.8690    2.4300    0.0000 C   0  0
    4.5890    1.6540    0.0000 C   0  0  2  0  0  0
 11  1  1  6
  2 15  2  0
 22  3  1  1
  5  4  1  6
  4  8  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 12  1  1
  7 10  1  6
  7 15  1  0
  7 18  1  1
  8 13  1  0
  8 14  1  6
  8 19  1  1
  9 10  1  0
 11 17  1  0
 12 16  1  0
 13 17  2  0
 13 20  1  0
 14 21  1  0
 15 16  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Synonyms>
7a-Hydroxydehydroepiandrosterone

> <Source_Id>
HMDB04611

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a-Hydroxydehydroepiandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
13017

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   13.4560   -7.7900    0.0000 O   0  0
   14.8850   -7.7900    0.0000 O   0  0
   16.3140   -9.4400    0.0000 O   0  0
   14.8850   -9.4400    0.0000 N   0  0
   11.3130   -9.0270    0.0000 N   0  0
   10.5980  -10.2650    0.0000 N   0  0
    9.8840   -9.0270    0.0000 N   0  0
   13.4560   -9.4400    0.0000 C   0  0
   14.1710   -9.0270    0.0000 C   0  0  1  0  0  0
   12.7420   -9.0270    0.0000 C   0  0
   12.0270   -9.4400    0.0000 C   0  0
   14.1710   -8.2020    0.0000 C   0  0
   15.6000   -9.0270    0.0000 C   0  0
   15.6000   -8.2020    0.0000 C   0  0
   10.5980   -9.4400    0.0000 C   0  0
  1 12  1  0
  2 12  2  0
  3 13  2  0
  9  4  1  1
  4 13  1  0
  5 11  1  0
  5 15  1  0
  6 15  2  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
  9 12  1  0
 10 11  1  0
 13 14  1  0
M  END
> <Synonyms>
N-a-Acetyl-L-arginine

> <Source_Id>
HMDB04620

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-a-Acetyl-L-arginine

> <Canonical_Smiles>
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
13018

> <Molecular_Formula>
C8H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.122241

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    7.8100    0.0510    0.0000 O   0  0
    9.9820    3.0040    0.0000 O   0  0
    3.7780    1.5080    0.0000 O   0  0
    7.0270    2.0890    0.0000 C   0  0  1  0  0  0
    7.5580    1.4580    0.0000 C   0  0  2  0  0  0
    8.3710    1.6030    0.0000 C   0  0  1  0  0  0
    8.6510    2.3790    0.0000 C   0  0  2  0  0  0
    6.2150    1.9430    0.0000 C   0  0  2  0  0  0
    7.3070    2.8640    0.0000 C   0  0
    8.1190    3.0100    0.0000 C   0  0
    7.2780    0.6820    0.0000 C   0  0  2  0  0  0
    9.0220    1.0970    0.0000 C   0  0
    5.9340    1.1680    0.0000 C   0  0
    5.6830    2.5740    0.0000 C   0  0
    9.4760    2.3520    0.0000 C   0  0
    9.7050    1.5600    0.0000 C   0  0
    6.4660    0.5370    0.0000 C   0  0
    9.0110    3.1210    0.0000 C   0  0
    6.4950    2.7190    0.0000 C   0  0
    5.1220    1.0220    0.0000 C   0  0
    4.8710    2.4290    0.0000 C   0  0
    4.5900    1.6530    0.0000 C   0  0  2  0  0  0
 11  1  1  1
  2 15  2  0
 22  3  1  1
  5  4  1  6
  4  8  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 12  1  1
  7 10  1  6
  7 15  1  0
  7 18  1  1
  8 13  1  0
  8 14  1  6
  8 19  1  1
  9 10  1  0
 11 17  1  0
 12 16  1  0
 13 17  2  0
 13 20  1  0
 14 21  1  0
 15 16  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Synonyms>
7b-Hydroxydehydroepiandrosterone

> <Source_Id>
HMDB04624

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7b-Hydroxydehydroepiandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
13019

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
   10.2590    2.8480    0.0000 O   0  0
    3.7500    1.8580    0.0000 O   0  0
    8.3420    1.9540    0.0000 C   0  0  2  0  0  0
    8.6220    2.7300    0.0000 C   0  0  1  0  0  0
    7.5300    1.8090    0.0000 C   0  0  1  0  0  0
    6.9980    2.4390    0.0000 C   0  0  1  0  0  0
    9.4470    2.7030    0.0000 C   0  0  2  0  0  0
    6.1860    2.2940    0.0000 C   0  0  2  0  0  0
    8.0910    3.3600    0.0000 C   0  0
    7.2780    3.2150    0.0000 C   0  0
    8.9930    1.4480    0.0000 C   0  0
    7.2500    1.0330    0.0000 C   0  0  2  0  0  0
    9.6760    1.9100    0.0000 C   0  0
    6.4370    0.8880    0.0000 C   0  0
    5.9060    1.5180    0.0000 C   0  0
    8.9820    3.4720    0.0000 C   0  0
    5.6540    2.9250    0.0000 C   0  0
    9.3870    3.5260    0.0000 C   0  0
    6.4660    3.0700    0.0000 C   0  0
    7.7810    0.4020    0.0000 C   0  0
    4.8420    2.7800    0.0000 C   0  0
    5.0940    1.3730    0.0000 C   0  0
    4.5620    2.0040    0.0000 C   0  0
  7  1  1  1
  2 23  2  0
  3  4  1  0
  5  3  1  6
  3 11  1  1
  4  7  1  0
  4  9  1  6
  4 16  1  1
  5  6  1  0
  5 12  1  0
  6  8  1  0
  6 10  1  1
  7 13  1  0
  7 18  1  6
  8 15  1  0
  8 17  1  6
  8 19  1  1
  9 10  1  0
 11 13  1  0
 12 14  1  0
 12 20  1  1
 14 15  1  0
 15 22  2  0
 17 21  1  0
 21 23  1  0
 22 23  1  0
M  END
> <Synonyms>
Calusterone
Calusterone

> <Source_Id>
HMDB04627
DB01564

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Calusterone

> <Canonical_Smiles>
C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@H]13

> <MMDid>
13020

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
   18.9520  -10.4370    0.0000 Pb  0  0
M  END
> <Synonyms>
Lead

> <Source_Id>
HMDB04628

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lead

> <Canonical_Smiles>
[Pb]

> <MMDid>
13021

> <Molecular_Formula>
Pb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
1

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.976636

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    2.8510   -0.3490    0.0000 O   0  0
    2.1360    0.8880    0.0000 O   0  0
    4.2800   -3.6490    0.0000 O   0  0
    3.5650    3.3630    0.0000 O   0  0
    4.2800   -0.3490    0.0000 C   0  0
    4.2800   -1.1740    0.0000 C   0  0
    3.5650    0.0630    0.0000 C   0  0
    4.9940    0.0630    0.0000 C   0  0
    3.5650    0.8880    0.0000 C   0  0
    4.9940   -1.5870    0.0000 C   0  0
    3.5650   -1.5870    0.0000 C   0  0
    2.8510    1.3010    0.0000 C   0  0
    4.2800    1.3010    0.0000 C   0  0
    4.9940   -2.4120    0.0000 C   0  0
    3.5650   -2.4120    0.0000 C   0  0
    4.2800   -2.8240    0.0000 C   0  0
    2.8510    2.1260    0.0000 C   0  0
    4.2800    2.1260    0.0000 C   0  0
    3.5650    2.5380    0.0000 C   0  0
  1  7  2  0
  2 12  1  0
  3 16  1  0
  4 19  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6 10  2  0
  6 11  1  0
  7  9  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 17  1  0
 13 18  2  0
 14 16  2  0
 15 16  1  0
 17 19  2  0
 18 19  1  0
M  END
> <Synonyms>
O-Desmethylangolensin

> <Source_Id>
HMDB04629

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-Desmethylangolensin

> <Canonical_Smiles>
CC(C(=O)c1ccc(O)cc1O)c2ccc(O)cc2

> <MMDid>
13022

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   10.4020    2.9570    0.0000 O   0  0
    6.8890    3.9540    0.0000 O   0  0
    3.8920    1.9670    0.0000 O   0  0
    3.6400    3.3740    0.0000 O   0  0
    8.7650    2.8380    0.0000 C   0  0  1  0  0  0
    8.4840    2.0620    0.0000 C   0  0  2  0  0  0
    7.6720    1.9170    0.0000 C   0  0  1  0  0  0
    7.1400    2.5480    0.0000 C   0  0  2  0  0  0
    9.5890    2.8110    0.0000 C   0  0  2  0  0  0
    8.2330    3.4690    0.0000 C   0  0
    9.1360    1.5560    0.0000 C   0  0
    7.4210    3.3240    0.0000 C   0  0  1  0  0  0
    6.3280    2.4020    0.0000 C   0  0  1  0  0  0
    9.8190    2.0190    0.0000 C   0  0
    7.3920    1.1410    0.0000 C   0  0
    9.1250    3.5810    0.0000 C   0  0
    6.5800    0.9960    0.0000 C   0  0
    6.0480    1.6270    0.0000 C   0  0
    9.5300    3.6340    0.0000 C   0  0
    6.6090    3.1780    0.0000 C   0  0
    5.7970    3.0330    0.0000 C   0  0
    5.2360    1.4810    0.0000 C   0  0
    4.9840    2.8880    0.0000 C   0  0
    4.7040    2.1120    0.0000 C   0  0
    4.4530    3.5190    0.0000 C   0  0
  9  1  1  1
 12  2  1  6
  3 24  2  0
  4 25  2  0
  5  6  1  0
  5  9  1  0
  5 10  1  6
  5 16  1  1
  6  7  1  0
  6 11  1  1
  8  7  1  1
  7 15  1  6
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 19  1  6
 10 12  1  0
 11 14  1  0
 13 18  1  0
 13 20  1  1
 13 21  1  6
 15 17  1  0
 17 18  1  0
 18 22  2  0
 21 23  2  0
 22 24  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Synonyms>
Formebolone
Formebolone

> <Source_Id>
HMDB04631
DB01569

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Formebolone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C=O

> <MMDid>
13023

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    4.7940    1.2030    0.0000 Cl  0  0
   10.2400    3.4540    0.0000 O   0  0
    3.7310    2.4640    0.0000 O   0  0
    8.6040    3.3360    0.0000 C   0  0  1  0  0  0
    8.3230    2.5600    0.0000 C   0  0  2  0  0  0
    7.5110    2.4140    0.0000 C   0  0  1  0  0  0
    6.9790    3.0450    0.0000 C   0  0  2  0  0  0
    9.4280    3.3090    0.0000 C   0  0  2  0  0  0
    8.0720    3.9660    0.0000 C   0  0
    8.9740    2.0530    0.0000 C   0  0
    7.2600    3.8210    0.0000 C   0  0
    9.6570    2.5160    0.0000 C   0  0
    6.1670    2.9000    0.0000 C   0  0  1  0  0  0
    7.2310    1.6380    0.0000 C   0  0
    8.9630    4.0780    0.0000 C   0  0
    6.4190    1.4930    0.0000 C   0  0
    5.8870    2.1240    0.0000 C   0  0
    9.3680    4.1320    0.0000 C   0  0
    6.4470    3.6760    0.0000 C   0  0
    5.6350    3.5310    0.0000 C   0  0
    5.0750    1.9790    0.0000 C   0  0
    4.8230    3.3850    0.0000 C   0  0
    4.5430    2.6090    0.0000 C   0  0
  1 21  1  0
  8  2  1  1
  3 23  2  0
  4  5  1  0
  4  8  1  0
  4  9  1  6
  4 15  1  1
  5  6  1  0
  5 10  1  1
  6  7  1  0
  6 14  1  6
  7 11  1  1
  7 13  1  0
  8 12  1  0
  8 18  1  6
  9 11  1  0
 10 12  1  0
 13 17  1  0
 13 19  1  1
 13 20  1  6
 14 16  1  0
 16 17  1  0
 17 21  2  0
 20 22  2  0
 21 23  1  0
 22 23  1  0
M  END
> <Synonyms>
4-Chloromethandienone

> <Source_Id>
HMDB04634

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Chloromethandienone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13024

> <Molecular_Formula>
C20H27ClO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.16995771

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
    6.5160    1.1790    0.0000 S   0  0
    7.2300    1.5920    0.0000 O   0  0
    5.0870    3.6540    0.0000 O   0  0
   10.8030    2.8290    0.0000 O   0  0
   10.0880    1.5920    0.0000 O   0  0
    2.9440    1.5920    0.0000 O   0  0
    2.2290    2.8290    0.0000 O   0  0
    7.2300   -0.0580    0.0000 O   0  0
    6.5160    2.8290    0.0000 N   0  0
    9.3740    3.6540    0.0000 N   0  0
    4.3720    2.4170    0.0000 N   0  0
    6.5160    0.3540    0.0000 N   0  0
    8.6590    2.4170    0.0000 C   0  0
    5.8010    2.4170    0.0000 C   0  0  1  0  0  0
    7.9450    2.8290    0.0000 C   0  0
    9.3740    2.8290    0.0000 C   0  0  1  0  0  0
    7.2300    2.4170    0.0000 C   0  0
    5.8010    1.5920    0.0000 C   0  0
    5.0870    2.8290    0.0000 C   0  0
   10.0880    2.4170    0.0000 C   0  0
    3.6580    2.8290    0.0000 C   0  0
    2.9440    2.4170    0.0000 C   0  0
  1 12  1  0
  1 18  1  0
  2 17  2  0
  3 19  2  0
  4 20  1  0
  5 20  2  0
  6 22  1  0
  7 22  2  0
  8 12  2  0
 14  9  1  1
  9 17  1  0
 16 10  1  6
 11 19  1  0
 11 21  1  0
 13 15  1  0
 13 16  1  0
 14 18  1  0
 14 19  1  0
 15 17  1  0
 16 20  1  0
 21 22  1  0
M  END
> <Synonyms>
S-Nitrosoglutathione

> <Source_Id>
HMDB04645

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-Nitrosoglutathione

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
13025

> <Molecular_Formula>
C10H16N4O7S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.073972

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    7.0160    2.1900    0.0000 O   0  0
   10.8910   -0.1750    0.0000 O   0  0
   11.6050   -1.4120    0.0000 O   0  0
    7.4290    1.4750    0.0000 C   0  0
    6.6040    1.4750    0.0000 C   0  0
    8.1430    1.0630    0.0000 C   0  0
    5.8890    1.0630    0.0000 C   0  0
    8.1430    0.2380    0.0000 C   0  0
    5.8890    0.2380    0.0000 C   0  0
    8.8580   -0.1750    0.0000 C   0  0
    8.8580   -1.0000    0.0000 C   0  0
    6.6040   -0.1750    0.0000 C   0  0
    9.5720   -1.4120    0.0000 C   0  0
    9.5720   -2.2370    0.0000 C   0  0
    6.6040   -1.0000    0.0000 C   0  0
   10.2870   -2.6500    0.0000 C   0  0
    7.3180   -1.4120    0.0000 C   0  0
   10.2870   -3.4750    0.0000 C   0  0
    8.0330   -1.0000    0.0000 C   0  0
    8.7470   -1.4120    0.0000 C   0  0
    9.4620   -1.0000    0.0000 C   0  0
   10.1760   -1.4120    0.0000 C   0  0
   10.8910   -1.0000    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2 23  1  0
  3 23  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 11  1  0
 11 13  1  0
 12 15  1  0
 13 14  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
11,12-Epoxyeicosatrienoic acid
11,12-EET

> <Source_Id>
HMDB04673
C14770

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
11,12-Epoxyeicosatrienoic acid

> <Canonical_Smiles>
CCCCC\C=C\CC1OC1C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
13026

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    9.6290    2.2160    0.0000 O   0  0
    3.1980    0.9780    0.0000 O   0  0
    2.4840    2.2160    0.0000 O   0  0
    8.9140    1.8030    0.0000 C   0  0  2  0  0  0
    6.7710    4.6900    0.0000 C   0  0
    4.6270    1.8030    0.0000 C   0  0
    7.4850    4.2780    0.0000 C   0  0
    6.0560    4.2780    0.0000 C   0  0
    3.9130    2.2160    0.0000 C   0  0
    8.9140    0.9780    0.0000 C   0  0
    5.3420    2.2160    0.0000 C   0  0
    8.2000    4.6900    0.0000 C   0  0
    7.4850    1.8030    0.0000 C   0  0
    5.3420    4.6900    0.0000 C   0  0
    3.1980    1.8030    0.0000 C   0  0
    8.2000    0.5660    0.0000 C   0  0
    6.0560    1.8030    0.0000 C   0  0
    7.4850    0.9780    0.0000 C   0  0
    6.7710    2.2160    0.0000 C   0  0
    8.2000    2.2160    0.0000 C   0  0
    8.9140    4.2780    0.0000 C   0  0
    8.2000    3.0400    0.0000 C   0  0
    8.9140    3.4530    0.0000 C   0  0
  4  1  1  6
  2 15  1  0
  3 15  2  0
  4 10  1  0
  4 20  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 11  1  0
  7 12  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 21  1  0
 13 18  1  0
 13 19  1  0
 16 18  2  0
 17 19  2  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Synonyms>
11(R)-HETE
LMFA03060061

> <Source_Id>
HMDB04682
LMFA03060061

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
11(R)-HETE

> <Canonical_Smiles>
CCCCC\C=C/C=C\[C@H](O)C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
13027

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    5.7600    0.4220    0.0000 O   0  0
    5.4570   -2.4660    0.0000 O   0  0
    8.8290    0.5170    0.0000 O   0  0
    8.9530   -0.7760    0.0000 O   0  0
   10.3510   -1.0730    0.0000 O   0  0
    6.6860   -0.7200    0.0000 C   0  0  2  0  0  0
    6.5990   -1.5410    0.0000 C   0  0  2  0  0  0
    5.9320   -0.3850    0.0000 C   0  0  1  0  0  0
    5.7920   -1.7120    0.0000 C   0  0  2  0  0  0
    5.3800   -0.9980    0.0000 C   0  0
    7.4000   -0.3080    0.0000 C   0  0
    7.2120   -2.0930    0.0000 C   0  0
    8.1150   -0.7200    0.0000 C   0  0
    7.0410   -2.9000    0.0000 C   0  0
    8.8290   -0.3080    0.0000 C   0  0
    7.6540   -3.4520    0.0000 C   0  0
    9.5440   -0.7200    0.0000 C   0  0
   10.2580   -0.3080    0.0000 C   0  0
    8.4390   -3.1970    0.0000 C   0  0
   10.9720   -0.7200    0.0000 C   0  0
    8.6100   -2.3900    0.0000 C   0  0
   11.6870   -0.3080    0.0000 C   0  0
    9.3950   -2.1350    0.0000 C   0  0
   12.4010   -0.7200    0.0000 C   0  0
    9.5660   -1.3280    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
  3 15  2  0
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Synonyms>
13,14-dihydro-15-keto PGF2a
LMFA03010027

> <Source_Id>
HMDB04685
LMFA03010027

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
13,14-dihydro-15-keto PGF2a

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
13028

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    7.5930   -2.1120    0.0000 O   0  0
    7.8970    0.7760    0.0000 O   0  0
   11.5310   -1.7810    0.0000 O   0  0
   13.8240    0.8710    0.0000 O   0  0
   14.5380   -0.3660    0.0000 O   0  0
    8.8220   -0.3660    0.0000 C   0  0  2  0  0  0
    8.7360   -1.1870    0.0000 C   0  0  2  0  0  0
    7.9290   -1.3580    0.0000 C   0  0  1  0  0  0
    7.5160   -0.6440    0.0000 C   0  0
    9.5370    0.0460    0.0000 C   0  0
    8.0680   -0.0310    0.0000 C   0  0
   10.2510   -0.3660    0.0000 C   0  0
    9.3490   -1.7390    0.0000 C   0  0
   10.9660    0.0460    0.0000 C   0  0
   10.1340   -1.4840    0.0000 C   0  0
   11.6800   -0.3660    0.0000 C   0  0
   10.7470   -2.0360    0.0000 C   0  0  2  0  0  0
   10.5750   -2.8430    0.0000 C   0  0
   12.3940    0.0460    0.0000 C   0  0
   11.1880   -3.3950    0.0000 C   0  0
   13.1090   -0.3660    0.0000 C   0  0
   11.0170   -4.2020    0.0000 C   0  0
   11.6300   -4.7540    0.0000 C   0  0
   13.8240    0.0460    0.0000 C   0  0
   11.4580   -5.5610    0.0000 C   0  0
  8  1  1  6
  2 11  2  0
 17  3  1  1
  4 24  1  0
  5 24  2  0
  6  7  1  0
  6 10  1  1
  6 11  1  0
  7  8  1  0
  7 13  1  1
  8  9  1  0
  9 11  1  0
 10 12  1  0
 12 14  1  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
M  END
> <Synonyms>
8-Isoprostaglandin E1
LMFA03110002

> <Source_Id>
HMDB04686
LMFA03110002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-Isoprostaglandin E1

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
13029

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    8.1480    1.0590    0.0000 O   0  0
    6.7190    2.7090    0.0000 O   0  0
   11.8310    1.0590    0.0000 O   0  0
    6.0040    3.9460    0.0000 O   0  0
    8.8620    1.4710    0.0000 C   0  0
   10.7040   -3.3680    0.0000 C   0  0
   11.4180   -2.9560    0.0000 C   0  0
    8.1480    3.5340    0.0000 C   0  0
   10.7040   -4.1930    0.0000 C   0  0
    7.4330    3.9460    0.0000 C   0  0
    8.8620    2.2960    0.0000 C   0  0
    8.8620    3.9460    0.0000 C   0  0
   11.4180   -2.1310    0.0000 C   0  0
   11.4180   -0.4810    0.0000 C   0  0
    9.9890   -4.6060    0.0000 C   0  0
   11.4180    0.3440    0.0000 C   0  0  1  0  0  0
   11.0060    1.0590    0.0000 C   0  0  1  0  0  0
    6.7190    3.5340    0.0000 C   0  0
    9.5770    2.7090    0.0000 C   0  0
    9.5770    3.5340    0.0000 C   0  0
   10.7040   -1.7180    0.0000 C   0  0
   10.7040   -0.8930    0.0000 C   0  0
    9.5770    1.0590    0.0000 C   0  0
   10.2910    1.4710    0.0000 C   0  0
  1  5  1  0
  2 18  1  0
  3 16  1  0
  3 17  1  0
  4 18  2  0
  5 11  1  0
  5 23  1  0
  6  7  1  0
  6  9  1  0
  7 13  1  0
  8 10  1  0
  8 12  1  0
  9 15  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 16 14  1  1
 14 22  1  0
 16 17  1  0
 17 24  1  1
 19 20  2  0
 21 22  2  0
 23 24  2  0
M  END
> <Synonyms>
Hepoxilin A3

> <Source_Id>
HMDB04688

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hepoxilin A3

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC(=O)O

> <MMDid>
13030

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    4.9180   -0.2020    0.0000 O   0  0
   11.0460   -0.0920    0.0000 O   0  0
   11.7610   -1.3290    0.0000 O   0  0
    5.3310   -0.9170    0.0000 C   0  0
    4.5060   -0.9170    0.0000 C   0  0
    6.0450   -1.3290    0.0000 C   0  0
    3.7910   -1.3290    0.0000 C   0  0
    6.7600   -0.9170    0.0000 C   0  0
    7.4740   -1.3290    0.0000 C   0  0
    8.1890   -0.9170    0.0000 C   0  0
    3.7910   -2.1540    0.0000 C   0  0
    8.9030   -1.3290    0.0000 C   0  0
    3.0770   -2.5670    0.0000 C   0  0
    9.6180   -0.9170    0.0000 C   0  0
    2.3620   -2.1540    0.0000 C   0  0
    1.6480   -2.5670    0.0000 C   0  0
   10.3320   -1.3290    0.0000 C   0  0
    0.9330   -2.1540    0.0000 C   0  0
    0.2190   -2.5670    0.0000 C   0  0
   11.0460   -0.9170    0.0000 C   0  0
   -0.4960   -2.1540    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2 20  1  0
  3 20  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 17  1  0
 15 16  1  0
 16 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
M  END
> <Synonyms>
9,10-epoxyoctadecenoic acid
LMFA02000037

> <Source_Id>
HMDB04701
LMFA02000037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9,10-epoxyoctadecenoic acid

> <Canonical_Smiles>
CCCCC\C=C/CC1OC1CCCCCCCC(=O)O

> <MMDid>
13031

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    2.3940    0.2090    0.0000 O   0  0
    9.9510    3.3980    0.0000 O   0  0
   10.6650    2.1610    0.0000 O   0  0
    1.9810    0.9230    0.0000 C   0  0
    2.8060    0.9230    0.0000 C   0  0
    1.2660    1.3360    0.0000 C   0  0
    3.5200    1.3360    0.0000 C   0  0
    0.5520    0.9230    0.0000 C   0  0
   -0.1620    1.3360    0.0000 C   0  0
    3.5200    2.1610    0.0000 C   0  0
   -0.8770    0.9230    0.0000 C   0  0
    4.2350    2.5730    0.0000 C   0  0
    4.9490    2.1610    0.0000 C   0  0
    5.6640    2.5730    0.0000 C   0  0
    6.3780    2.1610    0.0000 C   0  0
    7.0930    2.5730    0.0000 C   0  0
    7.8070    2.1610    0.0000 C   0  0
   -1.5910    1.3360    0.0000 C   0  0
    8.5220    2.5730    0.0000 C   0  0
    9.2360    2.1610    0.0000 C   0  0
    9.9510    2.5730    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  2 21  1  0
  3 21  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 10  1  0
  8  9  1  0
  9 11  1  0
 10 12  2  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
12(13)-EpOME
LMFA02000038

> <Source_Id>
HMDB04702
LMFA02000038

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12(13)-EpOME

> <Canonical_Smiles>
CCCCCC1OC1C\C=C/CCCCCCCC(=O)O

> <MMDid>
13032

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   -2.6160   -2.7040    0.0000 C   0  0
   -2.6160   -1.8790    0.0000 C   0  0
   -3.3310   -1.4660    0.0000 C   0  0
   -3.3310   -0.6410    0.0000 C   0  0
   -2.6160   -0.2290    0.0000 C   0  0
   -1.9020   -0.6410    0.0000 C   0  0
   -1.9020   -3.1160    0.0000 O   0  0
   -3.3310   -3.1160    0.0000 O   0  0
   -4.0450   -0.2290    0.0000 C   0  0
   -0.4730   -0.6410    0.0000 C   0  0
   -1.1880   -0.2290    0.0000 C   0  0
   -1.1880    0.5960    0.0000 C   0  0
   -0.4730    1.0090    0.0000 C   0  0
    0.2410    0.5960    0.0000 C   0  0
    0.9560    1.0090    0.0000 C   0  0
    1.6700    0.5960    0.0000 C   0  0
    1.6700   -0.2290    0.0000 C   0  0
    0.9560   -0.6410    0.0000 C   0  0
    0.2410   -0.2290    0.0000 C   0  0
   -0.4730    1.8340    0.0000 O   0  0
   -0.4730   -1.4660    0.0000 O   0  0
   -1.9020    1.0090    0.0000 C   0  0
  1  2  1  0
  1  7  2  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6 11  1  0
 10 11  1  0
 10 19  1  0
 10 21  2  0
 11 12  2  0
 12 13  1  0
 12 22  1  0
 13 14  1  0
 13 20  2  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Synonyms>
7C-aglycone

> <Source_Id>
HMDB04808

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7C-aglycone

> <Canonical_Smiles>
C\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\CCC(=O)O

> <MMDid>
13033

> <Molecular_Formula>
C18H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.12051

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   -1.9650   -0.2680    0.0000 C   0  0
   -1.2500   -0.6810    0.0000 C   0  0
   -1.2500   -1.5060    0.0000 C   0  0
   -1.9650   -1.9180    0.0000 C   0  0
   -2.6790   -1.5060    0.0000 C   0  0
   -3.3940   -1.9180    0.0000 C   0  0
   -4.1080   -1.5060    0.0000 C   0  0
   -4.1080   -0.6810    0.0000 C   0  0
   -3.3940   -0.2680    0.0000 C   0  0
   -2.6790   -0.6810    0.0000 C   0  0
   -1.9650   -2.7430    0.0000 O   0  0
   -1.9650    0.5570    0.0000 O   0  0
   -0.5360   -1.9180    0.0000 C   0  0
    0.1790   -1.5060    0.0000 C   0  0
    0.8930   -1.9180    0.0000 C   0  0
    0.8930   -2.7430    0.0000 C   0  0
    1.6080   -1.5060    0.0000 C   0  0
    1.6080   -0.6810    0.0000 O   0  0
    2.3220   -1.9180    0.0000 O   0  0
   -0.5360   -0.2680    0.0000 C   0  0
  1  2  1  0
  1 10  1  0
  1 12  2  0
  2  3  2  0
  2 20  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Synonyms>
5C-aglycone

> <Source_Id>
HMDB04810

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5C-aglycone

> <Canonical_Smiles>
CC(CCC1=C(C)C(=O)c2ccccc2C1=O)C(=O)O

> <MMDid>
13034

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.4980   -1.9520    0.0000 O   0  0
   -0.7780    1.9760    0.0000 O   0  0
    0.6040    0.2540    0.0000 O   0  0
    1.6540   -1.1120    0.0000 O   0  0
    0.6510    1.9760    0.0000 O   0  0
    0.8340   -1.1980    0.0000 C   0  0
   -0.0640    1.5640    0.0000 C   0  0
    0.3490   -0.5310    0.0000 C   0  0
   -0.0640    0.7380    0.0000 C   0  0
   -0.4760   -0.5310    0.0000 C   0  0
   -0.7310    0.2540    0.0000 C   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Synonyms>
2,5-Furandicarboxylic acid

> <Source_Id>
HMDB04812

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,5-Furandicarboxylic acid

> <Canonical_Smiles>
OC(=O)c1oc(cc1)C(=O)O

> <MMDid>
13035

> <Molecular_Formula>
C6H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.005875

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    1.9180    2.1560    0.0000 O   0  0
    1.7360   -1.0180    0.0000 O   0  0
    1.1810    0.6890    0.0000 O   0  0
    3.3000    0.4340    0.0000 O   0  0
    2.3740   -1.8580    0.0000 O   0  0
    4.9850   -3.0200    0.0000 O   0  0
    3.6800   -2.4390    0.0000 N   0  0
    3.5300   -1.0180    0.0000 N   0  0
    2.6330    1.7440    0.0000 C   0  0
    3.3440   -3.1930    0.0000 C   0  0
    3.0460   -0.3510    0.0000 C   0  0
    2.6330    0.9190    0.0000 C   0  0
    2.2200   -0.3510    0.0000 C   0  0
    1.9660    0.4340    0.0000 C   0  0
    3.1950   -1.7720    0.0000 C   0  0
    4.5000   -2.3530    0.0000 C   0  0
    4.3510   -0.9320    0.0000 C   0  0
    4.8360   -1.5990    0.0000 C   0  0
  1  9  1  0
  2 13  1  0
  3 14  1  0
  4 11  1  0
  4 12  1  0
  5 15  2  0
  6 16  2  0
  7 10  1  0
  7 15  1  0
  7 16  1  0
  8 11  1  0
  8 15  1  0
  8 17  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 16 18  1  0
 17 18  2  0
M  END
> <Synonyms>
3-Methyluridine

> <Source_Id>
HMDB04813

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methyluridine

> <Canonical_Smiles>
CN1C(=O)C=CN(C2OC(CO)C(O)C2O)C1=O

> <MMDid>
13036

> <Molecular_Formula>
C10H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.085188

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    3.8540    0.1170    0.0000 O   0  0
    4.5680    1.3540    0.0000 C   0  0
    3.1390    1.3540    0.0000 C   0  0
    3.8540    0.9420    0.0000 C   0  0
    5.2830    0.9420    0.0000 C   0  0
    2.4250    0.9420    0.0000 C   0  0
    5.9970    1.3540    0.0000 C   0  0
    1.7100    1.3540    0.0000 C   0  0
  1  4  2  0
  2  4  1  0
  2  5  1  0
  3  4  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Synonyms>
4-Heptanone

> <Source_Id>
HMDB04814

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Heptanone

> <Canonical_Smiles>
CCCC(=O)CCC

> <MMDid>
13037

> <Molecular_Formula>
C7H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.104465

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0360    1.7230    0.0000 C   0  0
    0.0360    0.8980    0.0000 C   0  0
    0.7510    0.4850    0.0000 C   0  0
    0.7510   -0.3400    0.0000 C   0  0
    0.0360   -0.7520    0.0000 C   0  0
   -0.6780   -0.3400    0.0000 C   0  0
   -0.6780    0.4850    0.0000 C   0  0
   -0.6780    2.1350    0.0000 O   0  0
    0.7510    2.1350    0.0000 O   0  0
    1.4650   -0.7520    0.0000 C   0  0
    0.0360   -1.5770    0.0000 O   0  0
  1  2  1  0
  1  8  2  0
  1  9  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  4 10  1  0
  5  6  2  0
  5 11  1  0
  6  7  1  0
M  END
> <Synonyms>
4-Hydroxy-3-methylbenzoic acid

> <Source_Id>
HMDB04815

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxy-3-methylbenzoic acid

> <Canonical_Smiles>
Cc1cc(ccc1O)C(=O)O

> <MMDid>
13038

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    7.1660   -2.6100    0.0000 O   0  0
    5.4460    1.0130    0.0000 O   0  0
    6.0100   -3.4500    0.0000 O   0  5
    6.3460   -2.6960    0.0000 N   0  3
    4.4060   -0.0270    0.0000 N   0  0
    3.5810   -0.0270    0.0000 N   0  0
    3.9940    1.2430    0.0000 C   0  0
    4.6610    0.7580    0.0000 C   0  0
    3.3260    0.7580    0.0000 C   0  0
    5.8610   -2.0290    0.0000 C   0  0
    4.8910   -0.6940    0.0000 C   0  0
    2.5410    1.0130    0.0000 C   0  0
    5.0400   -2.1150    0.0000 C   0  0
    6.1960   -1.2750    0.0000 C   0  0
    4.5550   -1.4480    0.0000 C   0  0
    5.7110   -0.6080    0.0000 C   0  0
    1.9280    0.4610    0.0000 C   0  0
    2.3700    1.8200    0.0000 C   0  0
    1.5850    2.0750    0.0000 C   0  0
    1.1440    0.7160    0.0000 C   0  0
    0.9720    1.5230    0.0000 C   0  0
  1  4  2  0
  2  8  2  0
  3  4  1  0
  4 10  1  0
  5  6  1  0
  5  8  1  0
  5 11  1  0
  6  9  2  0
  7  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 15  1  0
 14 16  2  0
 17 20  1  0
 18 19  2  0
 19 21  1  0
 20 21  2  0
M  CHG  2   3  -1   4   1
M  END
> <Synonyms>
FAPy-adenine

> <Source_Id>
HMDB04816

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
FAPy-adenine

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)N2N=C(CC2=O)c3ccccc3

> <MMDid>
13039

> <Molecular_Formula>
C15H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.080042

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    3.6030    0.9580    0.0000 O   0  0
    2.1740    0.1330    0.0000 O   0  0
    5.0320    0.1330    0.0000 O   0  0
    4.3180   -3.5800    0.0000 N   0  0
    4.3180   -2.7550    0.0000 C   0  0
    3.6030   -2.3420    0.0000 C   0  0
    3.6030    0.1330    0.0000 C   0  0
    4.3180   -0.2800    0.0000 C   0  0
    2.8890   -0.2800    0.0000 C   0  0
    3.6030   -1.5170    0.0000 C   0  0
    2.8890   -1.1050    0.0000 C   0  0
    4.3180   -1.1050    0.0000 C   0  0
  1  7  1  0
  2  9  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
  8 12  1  0
  9 11  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
5-Hydroxydopamine

> <Source_Id>
HMDB04817

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Hydroxydopamine

> <Canonical_Smiles>
NCCc1cc(O)c(O)c(O)c1

> <MMDid>
13040

> <Molecular_Formula>
C8H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.073894

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    6.1800   -1.1800    0.0000 S   0  0
    1.8540   -2.0820    0.0000 O   0  0
    5.7680   -1.8950    0.0000 O   0  0
    6.8480   -1.6650    0.0000 O   0  0
    1.1400   -0.8450    0.0000 O   0  0
    5.4810    2.1100    0.0000 O   0  0
    5.1000    0.6900    0.0000 N   0  0
    6.4060    0.9680    0.0000 N   0  0
    3.9980   -0.8450    0.0000 C   0  0
    3.2830   -1.2570    0.0000 C   0  0
    4.7120   -1.2570    0.0000 C   0  0
    2.5690   -0.8450    0.0000 C   0  0
    5.4270   -0.8450    0.0000 C   0  0  1  0  0  0
    5.5130   -0.0240    0.0000 C   0  0  2  0  0  0
    6.3200    0.1470    0.0000 C   0  0  2  0  0  0
    6.7320   -0.5670    0.0000 C   0  0
    1.8540   -1.2570    0.0000 C   0  0
    5.6520    1.3030    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1 13  1  0
  1 16  1  0
  2 17  1  0
  5 17  2  0
  6 18  2  0
 14  7  1  1
  7 18  1  0
 15  8  1  1
  8 18  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 13 11  1  1
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
Biotin sulfone

> <Source_Id>
HMDB04818

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Biotin sulfone

> <Canonical_Smiles>
OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O

> <MMDid>
13041

> <Molecular_Formula>
C10H16N2O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.077994

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    6.7720    0.8790    0.0000 S   0  0
    7.0520   -2.1420    0.0000 O   0  0
    5.6930   -2.5840    0.0000 O   0  0
    3.4080    0.8790    0.0000 O   0  0
    4.7180    0.2120    0.0000 N   0  0
    4.7180    1.5460    0.0000 N   0  0
    6.5420   -0.5730    0.0000 C   0  0
    5.9900   -1.1860    0.0000 C   0  0
    6.2880    0.2120    0.0000 C   0  0  1  0  0  0
    5.5030    0.4660    0.0000 C   0  0  2  0  0  0
    5.5030    1.2910    0.0000 C   0  0  2  0  0  0
    6.2880    1.5460    0.0000 C   0  0
    6.2450   -1.9710    0.0000 C   0  0
    4.2330    0.8790    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2 13  1  0
  3 13  2  0
  4 14  2  0
 10  5  1  1
  5 14  1  0
  6 11  1  0
  6 14  1  0
  7  8  1  0
  9  7  1  1
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
M  END
> <Synonyms>
Bisnorbiotin

> <Source_Id>
HMDB04821

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Bisnorbiotin

> <Canonical_Smiles>
OC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <MMDid>
13042

> <Molecular_Formula>
C8H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.056864

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
   -0.7480   -1.2530    0.0000 C   0  0
   -0.2630   -1.9200    0.0000 N   0  0
    0.5220   -1.6660    0.0000 C   0  0  2  0  0  0
    0.5220   -0.8410    0.0000 C   0  0  2  0  0  0
   -0.2630   -0.5860    0.0000 N   0  0
    1.3060   -1.9200    0.0000 C   0  0
    1.3060   -0.5860    0.0000 C   0  0  1  0  0  0
    1.7910   -1.2530    0.0000 S   0  0
   -1.5730   -1.2530    0.0000 O   0  0
    1.5610    0.1990    0.0000 C   0  0
    2.3680    0.3700    0.0000 C   0  0
    2.6230    1.1550    0.0000 C   0  0
    2.0710    1.7680    0.0000 C   0  0
    3.4300    1.3270    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  9  2  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  6
  4  7  1  0
  6  8  1  0
  7  8  1  0
  7 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
Methyl bisnorbiotinyl ketone

> <Source_Id>
HMDB04822

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Methyl bisnorbiotinyl ketone

> <Canonical_Smiles>
CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <MMDid>
13043

> <Molecular_Formula>
C9H14N2O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.077599

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    5.0640    0.3030    0.0000 S   0  0
    5.0640   -2.1720    0.0000 O   0  0
    2.9200    1.5400    0.0000 O   0  0
    3.6350   -2.1720    0.0000 O   0  0
    2.2060    0.3030    0.0000 O   0  0
    3.6350   -0.5220    0.0000 N   0  0
    4.3490   -0.9350    0.0000 C   0  0
    5.0640   -0.5220    0.0000 C   0  0
    4.3490    0.7150    0.0000 C   0  0
    4.3490   -1.7600    0.0000 C   0  0
    2.9200    0.7150    0.0000 C   0  0
    3.6350    0.3030    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 10  2  0
  5 11  2  0
  6  7  1  0
  6 12  2  0
  7  8  1  0
  7 10  1  0
  9 12  1  0
 11 12  1  0
M  END
> <Synonyms>
Lanthionine ketimine

> <Source_Id>
HMDB04823

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lanthionine ketimine

> <Canonical_Smiles>
OC(=O)C1CSCC(=N1)C(=O)O

> <MMDid>
13044

> <Molecular_Formula>
C6H7NO4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.00958

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    4.3630    5.6330    0.0000 O   0  0
    3.2080    2.6710    0.0000 O   0  0
    3.2080    4.4660    0.0000 O   0  0
    5.1450    3.5680    0.0000 O   0  0
    6.4140   -0.2010    0.0000 O   0  0
    7.8430    2.2740    0.0000 N   0  0
    4.9150    2.1160    0.0000 N   0  0
    6.4140    2.2740    0.0000 N   0  0
    7.1290    1.0360    0.0000 N   0  0
    4.9150    0.7810    0.0000 N   0  0
    4.9150    5.0200    0.0000 C   0  0
    8.5580    1.8610    0.0000 C   0  0
    7.8430    3.0990    0.0000 C   0  0
    4.6600    2.9010    0.0000 C   0  0  1  0  0  0
    4.6600    4.2360    0.0000 C   0  0  2  0  0  0
    3.8760    3.1560    0.0000 C   0  0  1  0  0  0
    3.8760    3.9810    0.0000 C   0  0  2  0  0  0
    7.1290    1.8610    0.0000 C   0  0
    5.7000    1.8610    0.0000 C   0  0
    6.4140    0.6240    0.0000 C   0  0
    5.7000    1.0360    0.0000 C   0  0
    4.4300    1.4490    0.0000 C   0  0
  1 11  1  0
 16  2  1  6
 17  3  1  6
  4 14  1  0
  4 15  1  0
  5 20  2  0
  6 12  1  0
  6 13  1  0
  6 18  1  0
 14  7  1  1
  7 19  1  0
  7 22  1  0
  8 18  1  0
  8 19  1  0
  9 18  2  0
  9 20  1  0
 10 21  1  0
 10 22  2  0
 15 11  1  1
 14 16  1  0
 15 17  1  0
 16 17  1  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
N2,N2-Dimethylguanosine

> <Source_Id>
HMDB04824

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N2,N2-Dimethylguanosine

> <Canonical_Smiles>
CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
13045

> <Molecular_Formula>
C12H17N5O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.12297

$$$$

  SciTegic01210910592D

 62 63  0  0  1  0            999 V2000
    7.8490   -6.8750    0.0000 C   0  0  2  0  0  0
    7.1340   -6.4630    0.0000 C   0  0  1  0  0  0
    7.1340   -5.6380    0.0000 C   0  0  2  0  0  0
    8.5640   -6.4630    0.0000 O   0  0
    7.8490   -5.2250    0.0000 C   0  0  2  0  0  0
    8.5640   -5.6380    0.0000 C   0  0  1  0  0  0
    6.4200   -6.8750    0.0000 O   0  0
    6.4200   -5.2250    0.0000 O   0  0
    7.8490   -4.4000    0.0000 O   0  0
    9.2780   -5.2250    0.0000 C   0  0
    9.2780   -4.4000    0.0000 O   0  0
    7.8490   -7.7000    0.0000 O   0  0
    9.9920   -8.9380    0.0000 C   0  0  1  0  0  0
    9.9920   -8.1130    0.0000 C   0  0  1  0  0  0
    9.2780   -7.7000    0.0000 C   0  0  2  0  0  0
    9.2780   -9.3500    0.0000 O   0  0
    8.5640   -8.1130    0.0000 C   0  0  2  0  0  0
    8.5640   -8.9380    0.0000 C   0  0  1  0  0  0
   10.7070   -7.7000    0.0000 O   0  0
    9.2780   -6.8750    0.0000 O   0  0
    7.8490   -9.3500    0.0000 C   0  0
    7.1340   -8.9380    0.0000 O   0  0
   10.7070   -9.3500    0.0000 O   0  0
   11.4210   -8.9380    0.0000 C   0  0
   12.1360   -9.3500    0.0000 C   0  0
   12.1360  -10.1750    0.0000 C   0  0
   12.8500  -10.5880    0.0000 C   0  0
   12.8500   -8.9380    0.0000 N   0  0
   13.5650   -9.3500    0.0000 C   0  0
   13.5650  -10.1750    0.0000 O   0  0
   11.4210  -10.5880    0.0000 O   0  0
   12.8500  -11.4130    0.0000 C   0  0
   12.1360  -11.8250    0.0000 C   0  0
   12.1360  -12.6500    0.0000 C   0  0
   11.4210  -13.0630    0.0000 C   0  0
   11.4210  -13.8880    0.0000 C   0  0
   10.7070  -14.3000    0.0000 C   0  0
   10.7070  -15.1250    0.0000 C   0  0
    9.9920  -15.5380    0.0000 C   0  0
    9.9920  -16.3630    0.0000 C   0  0
    9.2780  -16.7750    0.0000 C   0  0
    9.2780  -17.6000    0.0000 C   0  0
    8.5640  -18.0130    0.0000 C   0  0
    8.5640  -18.8380    0.0000 C   0  0
    7.8490  -19.2500    0.0000 C   0  0
   14.2790   -8.9380    0.0000 C   0  0
   14.9940   -9.3500    0.0000 C   0  0
   15.7080   -8.9380    0.0000 C   0  0
   16.4230   -9.3500    0.0000 C   0  0
   17.1370   -8.9380    0.0000 C   0  0
   17.8520   -9.3500    0.0000 C   0  0
   18.5660   -8.9380    0.0000 C   0  0
   18.5660   -8.1130    0.0000 C   0  0
   17.8520   -7.7000    0.0000 C   0  0
   17.1370   -8.1130    0.0000 C   0  0
   16.4230   -7.7000    0.0000 C   0  0
   15.7080   -8.1130    0.0000 C   0  0
   14.9940   -7.7000    0.0000 C   0  0
   14.2790   -8.1130    0.0000 C   0  0
   13.5650   -7.7000    0.0000 C   0  0
   12.8500   -8.1130    0.0000 C   0  0
   12.1360   -7.7000    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/9Z-18:1)

> <Source_Id>
HMDB04832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13046

> <Molecular_Formula>
C48H89NO13

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.633394

$$$$

  SciTegic01210910592D

 60 61  0  0  1  0            999 V2000
   11.0030   -8.3320    0.0000 C   0  0  2  0  0  0
   10.2880   -8.7450    0.0000 C   0  0  1  0  0  0
    9.5740   -8.3320    0.0000 C   0  0  2  0  0  0
   11.0030   -7.5080    0.0000 O   0  0
    9.5740   -7.5080    0.0000 C   0  0  2  0  0  0
   10.2880   -7.0950    0.0000 C   0  0  1  0  0  0
   10.2880   -9.5700    0.0000 O   0  0
    8.8590   -8.7450    0.0000 O   0  0
    8.8590   -7.0950    0.0000 O   0  0
   10.2880   -6.2700    0.0000 C   0  0
    9.5740   -5.8580    0.0000 O   0  0
   11.7170   -8.7450    0.0000 O   0  0
   13.8610   -7.5080    0.0000 C   0  0  1  0  0  0
   13.1460   -7.0950    0.0000 C   0  0  1  0  0  0
   12.4320   -7.5080    0.0000 C   0  0  2  0  0  0
   13.8610   -8.3320    0.0000 O   0  0
   12.4320   -8.3320    0.0000 C   0  0  2  0  0  0
   13.1460   -8.7450    0.0000 C   0  0  1  0  0  0
   13.1460   -6.2700    0.0000 O   0  0
   11.7170   -7.0950    0.0000 O   0  0
   13.1460   -9.5700    0.0000 C   0  0
   12.4320   -9.9820    0.0000 O   0  0
   14.5750   -7.0950    0.0000 O   0  0
   15.2900   -7.5080    0.0000 C   0  0
   16.0040   -7.0950    0.0000 C   0  0
   16.0040   -6.2700    0.0000 C   0  0
   15.2900   -5.8580    0.0000 C   0  0
   16.7180   -7.5080    0.0000 N   0  0
   17.4330   -7.0950    0.0000 C   0  0
   17.4330   -6.2700    0.0000 O   0  0
   16.7180   -5.8580    0.0000 O   0  0
   15.2900   -5.0320    0.0000 C   0  0
   16.0040   -4.6200    0.0000 C   0  0
   16.0040   -3.7950    0.0000 C   0  0
   16.7180   -3.3820    0.0000 C   0  0
   16.7180   -2.5580    0.0000 C   0  0
   17.4330   -2.1450    0.0000 C   0  0
   17.4330   -1.3200    0.0000 C   0  0
   18.1470   -0.9080    0.0000 C   0  0
   18.1470   -0.0820    0.0000 C   0  0
   18.8620    0.3300    0.0000 C   0  0
   18.8620    1.1550    0.0000 C   0  0
   19.5760    1.5680    0.0000 C   0  0
   19.5760    2.3920    0.0000 C   0  0
   20.2910    2.8050    0.0000 C   0  0
   18.1470   -7.5080    0.0000 C   0  0
   18.8620   -7.0950    0.0000 C   0  0
   19.5760   -7.5080    0.0000 C   0  0
   20.2910   -7.0950    0.0000 C   0  0
   21.0050   -7.5080    0.0000 C   0  0
   21.7200   -7.0950    0.0000 C   0  0
   22.4340   -7.5080    0.0000 C   0  0
   23.1490   -7.0950    0.0000 C   0  0
   23.8630   -7.5080    0.0000 C   0  0
   24.5780   -7.0950    0.0000 C   0  0
   25.2920   -7.5080    0.0000 C   0  0
   26.0070   -7.0950    0.0000 C   0  0
   26.7210   -7.5080    0.0000 C   0  0
   27.4360   -7.0950    0.0000 C   0  0
   27.4360   -6.2700    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/16:0)

> <Source_Id>
HMDB04833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13047

> <Molecular_Formula>
C46H87NO13

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.617744

$$$$

  SciTegic01210910592D

 62 63  0  0  1  0            999 V2000
   11.8040   -8.3840    0.0000 C   0  0  2  0  0  0
   11.0900   -8.7970    0.0000 C   0  0  1  0  0  0
   10.3750   -8.3840    0.0000 C   0  0  2  0  0  0
   11.8040   -7.5590    0.0000 O   0  0
   10.3750   -7.5590    0.0000 C   0  0  2  0  0  0
   11.0900   -7.1470    0.0000 C   0  0  1  0  0  0
   11.0900   -9.6220    0.0000 O   0  0
    9.6610   -8.7970    0.0000 O   0  0
    9.6610   -7.1470    0.0000 O   0  0
   11.0900   -6.3220    0.0000 C   0  0
   10.3750   -5.9090    0.0000 O   0  0
   12.5190   -8.7970    0.0000 O   0  0
   14.6620   -7.5590    0.0000 C   0  0  1  0  0  0
   13.9480   -7.1470    0.0000 C   0  0  1  0  0  0
   13.2330   -7.5590    0.0000 C   0  0  2  0  0  0
   14.6620   -8.3840    0.0000 O   0  0
   13.2330   -8.3840    0.0000 C   0  0  2  0  0  0
   13.9480   -8.7970    0.0000 C   0  0  1  0  0  0
   13.9480   -6.3220    0.0000 O   0  0
   12.5190   -7.1470    0.0000 O   0  0
   13.9480   -9.6220    0.0000 C   0  0
   13.2330  -10.0340    0.0000 O   0  0
   15.3770   -7.1470    0.0000 O   0  0
   16.0910   -7.5590    0.0000 C   0  0
   16.8060   -7.1470    0.0000 C   0  0
   16.8060   -6.3220    0.0000 C   0  0
   16.0910   -5.9090    0.0000 C   0  0
   17.5200   -7.5590    0.0000 N   0  0
   18.2340   -7.1470    0.0000 C   0  0
   18.2340   -6.3220    0.0000 O   0  0
   17.5200   -5.9090    0.0000 O   0  0
   16.0910   -5.0840    0.0000 C   0  0
   16.8060   -4.6720    0.0000 C   0  0
   16.8060   -3.8470    0.0000 C   0  0
   17.5200   -3.4340    0.0000 C   0  0
   17.5200   -2.6090    0.0000 C   0  0
   18.2340   -2.1970    0.0000 C   0  0
   18.2340   -1.3720    0.0000 C   0  0
   18.9490   -0.9590    0.0000 C   0  0
   18.9490   -0.1340    0.0000 C   0  0
   19.6630    0.2780    0.0000 C   0  0
   19.6630    1.1030    0.0000 C   0  0
   20.3780    1.5160    0.0000 C   0  0
   20.3780    2.3410    0.0000 C   0  0
   21.0920    2.7530    0.0000 C   0  0
   18.9490   -7.5590    0.0000 C   0  0
   19.6630   -7.1470    0.0000 C   0  0
   20.3780   -7.5590    0.0000 C   0  0
   21.0920   -7.1470    0.0000 C   0  0
   21.8070   -7.5590    0.0000 C   0  0
   22.5210   -7.1470    0.0000 C   0  0
   23.2360   -7.5590    0.0000 C   0  0
   23.9500   -7.1470    0.0000 C   0  0
   24.6650   -7.5590    0.0000 C   0  0
   25.3790   -7.1470    0.0000 C   0  0
   26.0940   -7.5590    0.0000 C   0  0
   26.8080   -7.1470    0.0000 C   0  0
   27.5230   -7.5590    0.0000 C   0  0
   28.2370   -7.1470    0.0000 C   0  0
   28.9520   -7.5590    0.0000 C   0  0
   29.6660   -7.1470    0.0000 C   0  0
   29.6660   -6.3220    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/18:0)

> <Source_Id>
HMDB04834

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13048

> <Molecular_Formula>
C48H91NO13

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.649044

$$$$

  SciTegic01210910592D

 64 65  0  0  1  0            999 V2000
   10.6470   -8.4340    0.0000 C   0  0  2  0  0  0
    9.9330   -8.8460    0.0000 C   0  0  1  0  0  0
    9.2180   -8.4340    0.0000 C   0  0  2  0  0  0
   10.6470   -7.6090    0.0000 O   0  0
    9.2180   -7.6090    0.0000 C   0  0  2  0  0  0
    9.9330   -7.1960    0.0000 C   0  0  1  0  0  0
    9.9330   -9.6710    0.0000 O   0  0
    8.5040   -8.8460    0.0000 O   0  0
    8.5040   -7.1960    0.0000 O   0  0
    9.9330   -6.3710    0.0000 C   0  0
    9.2180   -5.9590    0.0000 O   0  0
   11.3620   -8.8460    0.0000 O   0  0
   13.5050   -7.6090    0.0000 C   0  0  1  0  0  0
   12.7910   -7.1960    0.0000 C   0  0  1  0  0  0
   12.0760   -7.6090    0.0000 C   0  0  2  0  0  0
   13.5050   -8.4340    0.0000 O   0  0
   12.0760   -8.4340    0.0000 C   0  0  2  0  0  0
   12.7910   -8.8460    0.0000 C   0  0  1  0  0  0
   12.7910   -6.3710    0.0000 O   0  0
   11.3620   -7.1960    0.0000 O   0  0
   12.7910   -9.6710    0.0000 C   0  0
   12.0760  -10.0840    0.0000 O   0  0
   14.2200   -7.1960    0.0000 O   0  0
   14.9340   -7.6090    0.0000 C   0  0
   15.6480   -7.1960    0.0000 C   0  0
   15.6480   -6.3710    0.0000 C   0  0
   14.9340   -5.9590    0.0000 C   0  0
   16.3630   -7.6090    0.0000 N   0  0
   17.0780   -7.1960    0.0000 C   0  0
   17.0780   -6.3710    0.0000 O   0  0
   16.3630   -5.9590    0.0000 O   0  0
   14.9340   -5.1340    0.0000 C   0  0
   15.6480   -4.7210    0.0000 C   0  0
   15.6480   -3.8960    0.0000 C   0  0
   16.3630   -3.4840    0.0000 C   0  0
   16.3630   -2.6590    0.0000 C   0  0
   17.0780   -2.2460    0.0000 C   0  0
   17.0780   -1.4210    0.0000 C   0  0
   17.7920   -1.0090    0.0000 C   0  0
   17.7920   -0.1840    0.0000 C   0  0
   18.5060    0.2290    0.0000 C   0  0
   18.5060    1.0540    0.0000 C   0  0
   19.2210    1.4660    0.0000 C   0  0
   19.2210    2.2910    0.0000 C   0  0
   19.9350    2.7040    0.0000 C   0  0
   17.7920   -7.6090    0.0000 C   0  0
   18.5060   -7.1960    0.0000 C   0  0
   19.2210   -7.6090    0.0000 C   0  0
   19.9350   -7.1960    0.0000 C   0  0
   20.6500   -7.6090    0.0000 C   0  0
   21.3640   -7.1960    0.0000 C   0  0
   22.0790   -7.6090    0.0000 C   0  0
   22.7930   -7.1960    0.0000 C   0  0
   23.5080   -7.6090    0.0000 C   0  0
   24.2220   -7.1960    0.0000 C   0  0
   24.9370   -7.6090    0.0000 C   0  0
   25.6510   -7.1960    0.0000 C   0  0
   26.3660   -7.6090    0.0000 C   0  0
   27.0800   -7.1960    0.0000 C   0  0
   27.7940   -7.6090    0.0000 C   0  0
   28.5090   -7.1960    0.0000 C   0  0
   29.2240   -7.6090    0.0000 C   0  0
   29.9380   -7.1960    0.0000 C   0  0
   29.9380   -6.3710    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/20:0)

> <Source_Id>
HMDB04835

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13049

> <Molecular_Formula>
C50H95NO13

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.680344

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   11.5240   -8.4810    0.0000 C   0  0  2  0  0  0
   10.8090   -8.8930    0.0000 C   0  0  1  0  0  0
   10.0950   -8.4810    0.0000 C   0  0  2  0  0  0
   11.5240   -7.6560    0.0000 O   0  0
   10.0950   -7.6560    0.0000 C   0  0  2  0  0  0
   10.8090   -7.2430    0.0000 C   0  0  1  0  0  0
   10.8090   -9.7180    0.0000 O   0  0
    9.3800   -8.8930    0.0000 O   0  0
    9.3800   -7.2430    0.0000 O   0  0
   10.8090   -6.4180    0.0000 C   0  0
   10.0950   -6.0060    0.0000 O   0  0
   12.2380   -8.8930    0.0000 O   0  0
   14.3820   -7.6560    0.0000 C   0  0  1  0  0  0
   13.6670   -7.2430    0.0000 C   0  0  1  0  0  0
   12.9520   -7.6560    0.0000 C   0  0  2  0  0  0
   14.3820   -8.4810    0.0000 O   0  0
   12.9520   -8.4810    0.0000 C   0  0  2  0  0  0
   13.6670   -8.8930    0.0000 C   0  0  1  0  0  0
   13.6670   -6.4180    0.0000 O   0  0
   12.2380   -7.2430    0.0000 O   0  0
   13.6670   -9.7180    0.0000 C   0  0
   12.9520  -10.1310    0.0000 O   0  0
   15.0960   -7.2430    0.0000 O   0  0
   15.8100   -7.6560    0.0000 C   0  0
   16.5250   -7.2430    0.0000 C   0  0
   16.5250   -6.4180    0.0000 C   0  0
   15.8100   -6.0060    0.0000 C   0  0
   17.2390   -7.6560    0.0000 N   0  0
   17.9540   -7.2430    0.0000 C   0  0
   17.9540   -6.4180    0.0000 O   0  0
   17.2390   -6.0060    0.0000 O   0  0
   15.8100   -5.1810    0.0000 C   0  0
   16.5250   -4.7680    0.0000 C   0  0
   16.5250   -3.9430    0.0000 C   0  0
   17.2390   -3.5310    0.0000 C   0  0
   17.2390   -2.7060    0.0000 C   0  0
   17.9540   -2.2930    0.0000 C   0  0
   17.9540   -1.4680    0.0000 C   0  0
   18.6680   -1.0560    0.0000 C   0  0
   18.6680   -0.2310    0.0000 C   0  0
   19.3830    0.1820    0.0000 C   0  0
   19.3830    1.0070    0.0000 C   0  0
   20.0970    1.4190    0.0000 C   0  0
   20.0970    2.2440    0.0000 C   0  0
   20.8120    2.6570    0.0000 C   0  0
   18.6680   -7.6560    0.0000 C   0  0
   19.3830   -7.2430    0.0000 C   0  0
   20.0970   -7.6560    0.0000 C   0  0
   20.8120   -7.2430    0.0000 C   0  0
   21.5260   -7.6560    0.0000 C   0  0
   22.2410   -7.2430    0.0000 C   0  0
   22.9550   -7.6560    0.0000 C   0  0
   23.6700   -7.2430    0.0000 C   0  0
   24.3840   -7.6560    0.0000 C   0  0
   25.0980   -7.2430    0.0000 C   0  0
   25.8130   -7.6560    0.0000 C   0  0
   26.5280   -7.2430    0.0000 C   0  0
   27.2420   -7.6560    0.0000 C   0  0
   27.9560   -7.2430    0.0000 C   0  0
   28.6710   -7.6560    0.0000 C   0  0
   29.3850   -7.2430    0.0000 C   0  0
   30.1000   -7.6560    0.0000 C   0  0
   30.8140   -7.2430    0.0000 C   0  0
   31.5290   -7.6560    0.0000 C   0  0
   32.2430   -7.2430    0.0000 C   0  0
   32.2430   -6.4180    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/22:0)

> <Source_Id>
HMDB04836

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13050

> <Molecular_Formula>
C52H99NO13

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.711644

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
    9.8600   -5.5440    0.0000 C   0  0  2  0  0  0
    9.1460   -5.1310    0.0000 C   0  0  1  0  0  0
    9.1460   -4.3060    0.0000 C   0  0  2  0  0  0
   10.5750   -5.1310    0.0000 O   0  0
    9.8600   -3.8940    0.0000 C   0  0  2  0  0  0
   10.5750   -4.3060    0.0000 C   0  0  1  0  0  0
    8.4310   -5.5440    0.0000 O   0  0
    8.4310   -3.8940    0.0000 O   0  0
    9.8600   -3.0680    0.0000 O   0  0
   11.2890   -3.8940    0.0000 C   0  0
   11.2890   -3.0680    0.0000 O   0  0
    9.8600   -6.3680    0.0000 O   0  0
   12.0040   -7.6060    0.0000 C   0  0  1  0  0  0
   12.0040   -6.7810    0.0000 C   0  0  1  0  0  0
   11.2890   -6.3680    0.0000 C   0  0  2  0  0  0
   11.2890   -8.0180    0.0000 O   0  0
   10.5750   -6.7810    0.0000 C   0  0  2  0  0  0
   10.5750   -7.6060    0.0000 C   0  0  1  0  0  0
   12.7180   -6.3680    0.0000 O   0  0
   11.2890   -5.5440    0.0000 O   0  0
    9.8600   -8.0180    0.0000 C   0  0
    9.1460   -7.6060    0.0000 O   0  0
   12.7180   -8.0180    0.0000 O   0  0
   13.4320   -7.6060    0.0000 C   0  0
   14.1470   -8.0180    0.0000 C   0  0
   14.1470   -8.8440    0.0000 C   0  0
   14.8610   -9.2560    0.0000 C   0  0
   14.8610   -7.6060    0.0000 N   0  0
   15.5760   -8.0180    0.0000 C   0  0
   15.5760   -8.8440    0.0000 O   0  0
   13.4320   -9.2560    0.0000 O   0  0
   14.8610  -10.0810    0.0000 C   0  0
   14.1470  -10.4940    0.0000 C   0  0
   14.1470  -11.3180    0.0000 C   0  0
   13.4320  -11.7310    0.0000 C   0  0
   13.4320  -12.5560    0.0000 C   0  0
   12.7180  -12.9680    0.0000 C   0  0
   12.7180  -13.7940    0.0000 C   0  0
   12.0040  -14.2060    0.0000 C   0  0
   12.0040  -15.0310    0.0000 C   0  0
   11.2890  -15.4440    0.0000 C   0  0
   11.2890  -16.2680    0.0000 C   0  0
   10.5750  -16.6810    0.0000 C   0  0
   10.5750  -17.5060    0.0000 C   0  0
    9.8600  -17.9180    0.0000 C   0  0
   16.2900   -7.6060    0.0000 C   0  0
   17.0050   -8.0180    0.0000 C   0  0
   17.7190   -7.6060    0.0000 C   0  0
   18.4340   -8.0180    0.0000 C   0  0
   19.1480   -7.6060    0.0000 C   0  0
   19.8630   -8.0180    0.0000 C   0  0
   20.5770   -7.6060    0.0000 C   0  0
   21.2920   -8.0180    0.0000 C   0  0
   22.0060   -7.6060    0.0000 C   0  0
   22.7210   -8.0180    0.0000 C   0  0
   23.4350   -7.6060    0.0000 C   0  0
   24.1500   -8.0180    0.0000 C   0  0
   24.8640   -7.6060    0.0000 C   0  0
   24.8640   -6.7810    0.0000 C   0  0
   24.1500   -6.3680    0.0000 C   0  0
   23.4350   -6.7810    0.0000 C   0  0
   22.7210   -6.3680    0.0000 C   0  0
   22.0060   -6.7810    0.0000 C   0  0
   21.2920   -6.3680    0.0000 C   0  0
   20.5770   -6.7810    0.0000 C   0  0
   19.8630   -6.3680    0.0000 C   0  0
   19.1480   -6.7810    0.0000 C   0  0
   18.4340   -6.3680    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/24:1(15Z))

> <Source_Id>
HMDB04837

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13051

> <Molecular_Formula>
C54H101NO13

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.727294

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
    8.4470   -2.3660    0.0000 C   0  0  2  0  0  0
    7.7330   -1.9540    0.0000 C   0  0  1  0  0  0
    7.7330   -1.1290    0.0000 C   0  0  2  0  0  0
    9.1620   -1.9540    0.0000 O   0  0
    8.4470   -0.7160    0.0000 C   0  0  2  0  0  0
    9.1620   -1.1290    0.0000 C   0  0  1  0  0  0
    7.0180   -2.3660    0.0000 O   0  0
    7.0180   -0.7160    0.0000 O   0  0
    8.4470    0.1090    0.0000 O   0  0
    9.8760   -0.7160    0.0000 C   0  0
    9.8760    0.1090    0.0000 O   0  0
    8.4470   -3.1910    0.0000 O   0  0
   10.5900   -4.4290    0.0000 C   0  0  1  0  0  0
   10.5900   -3.6040    0.0000 C   0  0  1  0  0  0
    9.8760   -3.1910    0.0000 C   0  0  2  0  0  0
    9.8760   -4.8410    0.0000 O   0  0
    9.1620   -3.6040    0.0000 C   0  0  2  0  0  0
    9.1620   -4.4290    0.0000 C   0  0  1  0  0  0
   11.3050   -3.1910    0.0000 O   0  0
    9.8760   -2.3660    0.0000 O   0  0
    8.4470   -4.8410    0.0000 C   0  0
    7.7330   -4.4290    0.0000 O   0  0
   11.3050   -4.8410    0.0000 O   0  0
   12.0190   -4.4290    0.0000 C   0  0
   12.7340   -4.8410    0.0000 C   0  0
   12.7340   -5.6660    0.0000 C   0  0
   13.4480   -6.0790    0.0000 C   0  0
   13.4480   -4.4290    0.0000 N   0  0
   14.1630   -4.8410    0.0000 C   0  0
   14.1630   -5.6660    0.0000 O   0  0
   12.0190   -6.0790    0.0000 O   0  0
   13.4480   -6.9040    0.0000 C   0  0
   12.7340   -7.3160    0.0000 C   0  0
   12.7340   -8.1410    0.0000 C   0  0
   12.0190   -8.5540    0.0000 C   0  0
   12.0190   -9.3790    0.0000 C   0  0
   11.3050   -9.7910    0.0000 C   0  0
   11.3050  -10.6160    0.0000 C   0  0
   10.5900  -11.0290    0.0000 C   0  0
   10.5900  -11.8540    0.0000 C   0  0
    9.8760  -12.2660    0.0000 C   0  0
    9.8760  -13.0910    0.0000 C   0  0
    9.1620  -13.5040    0.0000 C   0  0
    9.1620  -14.3290    0.0000 C   0  0
    8.4470  -14.7410    0.0000 C   0  0
   14.8770   -4.4290    0.0000 C   0  0
   15.5920   -4.8410    0.0000 C   0  0
   16.3060   -4.4290    0.0000 C   0  0
   17.0210   -4.8410    0.0000 C   0  0
   17.7350   -4.4290    0.0000 C   0  0
   18.4500   -4.8410    0.0000 C   0  0
   19.1640   -4.4290    0.0000 C   0  0
   19.8790   -4.8410    0.0000 C   0  0
   20.5930   -4.4290    0.0000 C   0  0
   21.3080   -4.8410    0.0000 C   0  0
   22.0220   -4.4290    0.0000 C   0  0
   22.7360   -4.8410    0.0000 C   0  0
   23.4510   -4.4290    0.0000 C   0  0
   24.1650   -4.8410    0.0000 C   0  0
   24.8800   -4.4290    0.0000 C   0  0
   24.8800   -3.6040    0.0000 C   0  0
   24.1650   -3.1910    0.0000 C   0  0
   23.4510   -3.6040    0.0000 C   0  0
   22.7360   -3.1910    0.0000 C   0  0
   22.0220   -3.6040    0.0000 C   0  0
   21.3080   -3.1910    0.0000 C   0  0
   20.5930   -3.6040    0.0000 C   0  0
   19.8790   -3.1910    0.0000 C   0  0
   19.1640   -3.6040    0.0000 C   0  0
   18.4500   -3.1910    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/26:1(17Z))

> <Source_Id>
HMDB04838

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13052

> <Molecular_Formula>
C56H105NO13

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.758594

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   11.2660   -5.7570    0.0000 C   0  0  2  0  0  0
   10.5510   -6.1690    0.0000 C   0  0  1  0  0  0
    9.8370   -5.7570    0.0000 C   0  0  2  0  0  0
   11.2660   -4.9320    0.0000 O   0  0
    9.8370   -4.9320    0.0000 C   0  0  2  0  0  0
   10.5510   -4.5190    0.0000 C   0  0  1  0  0  0
   10.5510   -6.9940    0.0000 O   0  0
    9.1220   -6.1690    0.0000 O   0  0
    9.1220   -4.5190    0.0000 O   0  0
   10.5510   -3.6940    0.0000 C   0  0
    9.8370   -3.2820    0.0000 O   0  0
   11.9800   -6.1690    0.0000 O   0  0
   14.1240   -4.9320    0.0000 C   0  0  1  0  0  0
   13.4090   -4.5190    0.0000 C   0  0  1  0  0  0
   12.6950   -4.9320    0.0000 C   0  0  2  0  0  0
   14.1240   -5.7570    0.0000 O   0  0
   12.6950   -5.7570    0.0000 C   0  0  2  0  0  0
   13.4090   -6.1690    0.0000 C   0  0  1  0  0  0
   13.4090   -3.6940    0.0000 O   0  0
   11.9800   -4.5190    0.0000 O   0  0
   13.4090   -6.9940    0.0000 C   0  0
   12.6950   -7.4070    0.0000 O   0  0
   14.8380   -4.5190    0.0000 O   0  0
   15.5530   -4.9320    0.0000 C   0  0
   16.2670   -4.5190    0.0000 C   0  0
   16.2670   -3.6940    0.0000 C   0  0
   15.5530   -3.2820    0.0000 C   0  0
   16.9820   -4.9320    0.0000 N   0  0
   17.6960   -4.5190    0.0000 C   0  0
   17.6960   -3.6940    0.0000 O   0  0
   16.9820   -3.2820    0.0000 O   0  0
   15.5530   -2.4570    0.0000 C   0  0
   16.2670   -2.0440    0.0000 C   0  0
   16.2670   -1.2190    0.0000 C   0  0
   16.9820   -0.8070    0.0000 C   0  0
   16.9820    0.0180    0.0000 C   0  0
   17.6960    0.4310    0.0000 C   0  0
   17.6960    1.2560    0.0000 C   0  0
   18.4110    1.6680    0.0000 C   0  0
   18.4110    2.4930    0.0000 C   0  0
   19.1250    2.9060    0.0000 C   0  0
   19.1250    3.7310    0.0000 C   0  0
   19.8400    4.1430    0.0000 C   0  0
   19.8400    4.9680    0.0000 C   0  0
   20.5540    5.3810    0.0000 C   0  0
   18.4110   -4.9320    0.0000 C   0  0
   19.1250   -4.5190    0.0000 C   0  0
   19.8400   -4.9320    0.0000 C   0  0
   20.5540   -4.5190    0.0000 C   0  0
   21.2680   -4.9320    0.0000 C   0  0
   21.9830   -4.5190    0.0000 C   0  0
   22.6970   -4.9320    0.0000 C   0  0
   23.4120   -4.5190    0.0000 C   0  0
   24.1260   -4.9320    0.0000 C   0  0
   24.8410   -4.5190    0.0000 C   0  0
   25.5550   -4.9320    0.0000 C   0  0
   26.2700   -4.5190    0.0000 C   0  0
   26.9840   -4.9320    0.0000 C   0  0
   27.6990   -4.5190    0.0000 C   0  0
   28.4130   -4.9320    0.0000 C   0  0
   29.1280   -4.5190    0.0000 C   0  0
   29.8420   -4.9320    0.0000 C   0  0
   30.5570   -4.5190    0.0000 C   0  0
   31.2710   -4.9320    0.0000 C   0  0
   31.9860   -4.5190    0.0000 C   0  0
   32.7000   -4.9320    0.0000 C   0  0
   33.4140   -4.5190    0.0000 C   0  0
   34.1290   -4.9320    0.0000 C   0  0
   34.8430   -4.5190    0.0000 C   0  0
   34.8430   -3.6940    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/26:0)

> <Source_Id>
HMDB04839

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13053

> <Molecular_Formula>
C56H107NO13

> <H_Count>
107

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.774244

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   10.3270   -5.7220    0.0000 C   0  0  2  0  0  0
    9.6130   -6.1350    0.0000 C   0  0  1  0  0  0
    8.8980   -5.7220    0.0000 C   0  0  2  0  0  0
   10.3270   -4.8970    0.0000 O   0  0
    8.8980   -4.8970    0.0000 C   0  0  2  0  0  0
    9.6130   -4.4850    0.0000 C   0  0  1  0  0  0
    9.6130   -6.9600    0.0000 O   0  0
    8.1840   -6.1350    0.0000 O   0  0
    8.1840   -4.4850    0.0000 O   0  0
    9.6130   -3.6600    0.0000 C   0  0
    8.8980   -3.2470    0.0000 O   0  0
   11.0420   -6.1350    0.0000 O   0  0
   13.1850   -4.8970    0.0000 C   0  0  1  0  0  0
   12.4700   -4.4850    0.0000 C   0  0  1  0  0  0
   11.7560   -4.8970    0.0000 C   0  0  2  0  0  0
   13.1850   -5.7220    0.0000 O   0  0
   11.7560   -5.7220    0.0000 C   0  0  2  0  0  0
   12.4700   -6.1350    0.0000 C   0  0  1  0  0  0
   12.4700   -3.6600    0.0000 O   0  0
   11.0420   -4.4850    0.0000 O   0  0
   12.4700   -6.9600    0.0000 C   0  0
   11.7560   -7.3720    0.0000 O   0  0
   13.9000   -4.4850    0.0000 O   0  0
   14.6140   -4.8970    0.0000 C   0  0
   15.3280   -4.4850    0.0000 C   0  0
   15.3280   -3.6600    0.0000 C   0  0
   14.6140   -3.2470    0.0000 C   0  0
   16.0430   -4.8970    0.0000 N   0  0
   16.7570   -4.4850    0.0000 C   0  0
   16.7570   -3.6600    0.0000 O   0  0
   16.0430   -3.2470    0.0000 O   0  0
   14.6140   -2.4220    0.0000 C   0  0
   15.3280   -2.0100    0.0000 C   0  0
   15.3280   -1.1850    0.0000 C   0  0
   16.0430   -0.7720    0.0000 C   0  0
   16.0430    0.0530    0.0000 C   0  0
   16.7570    0.4650    0.0000 C   0  0
   16.7570    1.2900    0.0000 C   0  0
   17.4720    1.7030    0.0000 C   0  0
   17.4720    2.5280    0.0000 C   0  0
   18.1860    2.9400    0.0000 C   0  0
   18.1860    3.7650    0.0000 C   0  0
   18.9010    4.1780    0.0000 C   0  0
   18.9010    5.0030    0.0000 C   0  0
   19.6150    5.4150    0.0000 C   0  0
   17.4720   -4.8970    0.0000 C   0  0
   18.1860   -4.4850    0.0000 C   0  0
   18.9010   -4.8970    0.0000 C   0  0
   19.6150   -4.4850    0.0000 C   0  0
   20.3300   -4.8970    0.0000 C   0  0
   21.0440   -4.4850    0.0000 C   0  0
   21.7590   -4.8970    0.0000 C   0  0
   22.4730   -4.4850    0.0000 C   0  0
   23.1880   -4.8970    0.0000 C   0  0
   23.9020   -4.4850    0.0000 C   0  0
   24.6160   -4.8970    0.0000 C   0  0
   25.3310   -4.4850    0.0000 C   0  0
   26.0460   -4.8970    0.0000 C   0  0
   26.7600   -4.4850    0.0000 C   0  0
   27.4740   -4.8970    0.0000 C   0  0
   28.1890   -4.4850    0.0000 C   0  0
   28.9030   -4.8970    0.0000 C   0  0
   29.6180   -4.4850    0.0000 C   0  0
   30.3320   -4.8970    0.0000 C   0  0
   31.0470   -4.4850    0.0000 C   0  0
   31.7610   -4.8970    0.0000 C   0  0
   32.4760   -4.4850    0.0000 C   0  0
   32.4760   -3.6600    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/24:0)

> <Source_Id>
HMDB04840

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13054

> <Molecular_Formula>
C54H103NO13

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.742944

$$$$

  SciTegic01210910592D

 69 70  0  0  1  0            999 V2000
    8.9180   -0.0200    0.0000 C   0  0  2  0  0  0
    8.2030    0.3920    0.0000 C   0  0  1  0  0  0
    8.2030    1.2170    0.0000 C   0  0  2  0  0  0
    9.6320    0.3920    0.0000 O   0  0
    8.9180    1.6300    0.0000 C   0  0  2  0  0  0
    9.6320    1.2170    0.0000 C   0  0  1  0  0  0
    7.4890   -0.0200    0.0000 O   0  0
    7.4890    1.6300    0.0000 O   0  0
    8.9180    2.4550    0.0000 O   0  0
   10.3460    1.6300    0.0000 C   0  0
   11.0610    1.2170    0.0000 O   0  0
    8.9180   -0.8450    0.0000 O   0  0
   11.0610   -2.0830    0.0000 C   0  0  1  0  0  0
   11.0610   -1.2580    0.0000 C   0  0  1  0  0  0
   10.3460   -0.8450    0.0000 C   0  0  2  0  0  0
   10.3460   -2.4950    0.0000 O   0  0
    9.6320   -1.2580    0.0000 C   0  0  2  0  0  0
    9.6320   -2.0830    0.0000 C   0  0  1  0  0  0
   11.7760   -0.8450    0.0000 O   0  0
   10.3460   -0.0200    0.0000 O   0  0
    8.9180   -2.4950    0.0000 C   0  0
    8.2030   -2.0830    0.0000 O   0  0
   11.7760   -2.4950    0.0000 O   0  0
   12.4900   -2.0830    0.0000 C   0  0
   13.2040   -2.4950    0.0000 C   0  0
   13.2040   -3.3200    0.0000 C   0  0
   12.4900   -3.7330    0.0000 C   0  0
   13.9190   -2.0830    0.0000 N   0  0
   14.6330   -2.4950    0.0000 C   0  0
   14.6330   -3.3200    0.0000 O   0  0
   13.9190   -3.7330    0.0000 O   0  0
   12.4900   -4.5580    0.0000 C   0  0
   13.2040   -4.9700    0.0000 C   0  0
   13.9190   -4.5580    0.0000 C   0  0
   14.6330   -4.9700    0.0000 C   0  0
   15.3480   -4.5580    0.0000 C   0  0
   16.0620   -4.9700    0.0000 C   0  0
   16.7770   -4.5580    0.0000 C   0  0
   17.4910   -4.9700    0.0000 C   0  0
   18.2060   -4.5580    0.0000 C   0  0
   18.9200   -4.9700    0.0000 C   0  0
   19.6350   -4.5580    0.0000 C   0  0
   20.3490   -4.9700    0.0000 C   0  0
   21.0640   -4.5580    0.0000 C   0  0
   21.7780   -4.9700    0.0000 C   0  0
   15.3480   -2.0830    0.0000 C   0  0
   16.0620   -2.4950    0.0000 C   0  0
   16.7770   -2.0830    0.0000 C   0  0
   17.4910   -2.4950    0.0000 C   0  0
   18.2060   -2.0830    0.0000 C   0  0
   18.9200   -2.4950    0.0000 C   0  0
   19.6350   -2.0830    0.0000 C   0  0
   20.3490   -2.4950    0.0000 C   0  0
   21.0640   -2.0830    0.0000 C   0  0
   21.7780   -2.4950    0.0000 C   0  0
   22.4920   -2.0830    0.0000 C   0  0
   23.2070   -2.4950    0.0000 C   0  0
   23.9220   -2.0830    0.0000 C   0  0
   24.6360   -2.4950    0.0000 C   0  0
   25.3500   -2.0830    0.0000 C   0  0
   26.0650   -2.4950    0.0000 C   0  0
   26.7790   -2.0830    0.0000 C   0  0
   27.4940   -2.4950    0.0000 C   0  0
   28.2080   -2.0830    0.0000 C   0  0
   28.9230   -2.4950    0.0000 C   0  0
   29.6370   -2.0830    0.0000 C   0  0
   30.3520   -2.4950    0.0000 C   0  0
   31.0660   -2.0830    0.0000 C   0  0
   31.0660   -1.2580    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1 12  1  6
  2  3  1  0
  2  7  1  6
  3  5  1  0
  3  8  1  1
  4  6  1  0
  5  6  1  0
  5  9  1  1
  6 10  1  1
 10 11  1  0
 17 12  1  6
 13 14  1  0
 13 16  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  1
 15 17  1  0
 15 20  1  6
 16 18  1  0
 17 18  1  0
 18 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 29 30  2  0
 29 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Synonyms>
Galabiosylceramide (d18:1/25:0)

> <Source_Id>
HMDB04841

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galabiosylceramide (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
13055

> <Molecular_Formula>
C55H105NO13

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.758594

$$$$

  SciTegic01210910592D

 76 78  0  0  1  0            999 V2000
    8.6380  -10.5150    0.0000 C   0  0  1  0  0  0
    7.8730  -10.2050    0.0000 C   0  0
    8.7530  -11.3320    0.0000 O   0  0
    7.2230  -10.7130    0.0000 C   0  0  2  0  0  0
    8.1020  -11.8390    0.0000 C   0  0  1  0  0  0
    7.3380  -11.5300    0.0000 C   0  0  1  0  0  0
    5.8560  -11.7010    0.0000 C   0  0  1  0  0  0
    5.0800  -11.4200    0.0000 C   0  0  1  0  0  0
    6.4870  -11.1710    0.0000 O   0  0
    4.9360  -10.6070    0.0000 C   0  0  2  0  0  0
    6.1120  -10.3300    0.0000 C   0  0  1  0  0  0
    5.5680  -10.0770    0.0000 C   0  0  2  0  0  0
    5.2430  -14.2670    0.0000 O   0  0
    3.5290  -10.8560    0.0000 C   0  0  1  0  0  0
    2.7120  -10.9720    0.0000 C   0  0
    4.0380  -11.5060    0.0000 O   0  0
    2.4040  -11.7370    0.0000 C   0  0  1  0  0  0
    3.7290  -12.2710    0.0000 C   0  0
    2.9120  -12.3870    0.0000 C   0  0  2  0  0  0
    3.2140  -10.0070    0.0000 C   0  0
    1.5620  -11.7460    0.0000 O   0  0
    4.1540  -10.2910    0.0000 O   0  0
    2.5240   -9.5150    0.0000 O   0  0
    3.5440   -9.2220    0.0000 O   0  0
    2.5920  -13.1910    0.0000 N   0  0
    2.4910  -14.0570    0.0000 C   0  0
    3.0810  -14.6600    0.0000 C   0  0
    1.9460  -14.6940    0.0000 O   0  0
    4.3010  -12.9760    0.0000 C   0  0  1  0  0  0
    5.0820  -13.4300    0.0000 C   0  0  1  0  0  0
    5.9390  -13.4940    0.0000 C   0  0
    6.7330  -13.7600    0.0000 O   0  0
    4.0740  -13.7780    0.0000 O   0  0
    5.2200   -9.2930    0.0000 O   0  0
    6.3050   -9.4610    0.0000 C   0  0
    6.6860   -8.7020    0.0000 O   0  0
    5.0830  -12.2400    0.0000 O   0  0
    6.6610  -12.0410    0.0000 O   0  0
    7.1840   -9.8600    0.0000 O   0  0
    9.3740  -10.0890    0.0000 O   0  0
    8.3760  -12.6410    0.0000 C   0  0
    7.8330  -13.2620    0.0000 O   0  0
    8.2070   -9.3660    0.0000 O   0  0
   10.0890  -10.5020    0.0000 C   0  0
   10.8030  -10.0890    0.0000 C   0  0  1  0  0  0
   10.8030   -9.2640    0.0000 C   0  0  1  0  0  0
   11.5180   -8.8520    0.0000 C   0  0
   11.5180   -8.0270    0.0000 C   0  0
   12.2320   -7.6140    0.0000 C   0  0
   12.2320   -6.7890    0.0000 C   0  0
   12.9470   -6.3770    0.0000 C   0  0
   12.9470   -5.5520    0.0000 C   0  0
   13.6610   -5.1390    0.0000 C   0  0
   13.6610   -4.3140    0.0000 C   0  0
   14.3760   -3.9020    0.0000 C   0  0
   14.3760   -3.0770    0.0000 C   0  0
   15.0900   -2.6640    0.0000 C   0  0
   15.0900   -1.8390    0.0000 C   0  0
   15.8050   -1.4270    0.0000 C   0  0
   15.8050   -0.6020    0.0000 C   0  0
   16.5190   -0.1890    0.0000 C   0  0
   10.0890   -8.8520    0.0000 O   0  0
   11.5180  -10.5020    0.0000 N   0  0
   12.2320  -10.0890    0.0000 C   0  0
   12.2320   -9.2640    0.0000 O   0  0
   12.9470  -10.5020    0.0000 C   0  0
   13.6610  -10.0890    0.0000 C   0  0
   14.3760  -10.5020    0.0000 C   0  0
   15.0900  -10.0890    0.0000 C   0  0
   15.8050  -10.5020    0.0000 C   0  0
   16.5190  -10.0890    0.0000 C   0  0
   17.2340  -10.5020    0.0000 C   0  0
   17.9480  -10.0890    0.0000 C   0  0
   18.6620  -10.5020    0.0000 C   0  0
   19.3770  -10.0890    0.0000 C   0  0
   20.0920  -10.5020    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 45 44  1  1
 45 46  1  0
 45 63  1  0
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/12:0)

> <Source_Id>
HMDB04842

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13056

> <Molecular_Formula>
C53H96N2O21

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1096.650563

$$$$

  SciTegic01210910592D

 81 83  0  0  1  0            999 V2000
    9.5220   -7.8770    0.0000 C   0  0  1  0  0  0
   10.2370   -8.2900    0.0000 O   0  0
   10.2370   -9.1140    0.0000 C   0  0  2  0  0  0
    9.5220   -9.5270    0.0000 C   0  0  1  0  0  0
    8.8080   -9.1140    0.0000 C   0  0  2  0  0  0
    8.8080   -8.2900    0.0000 C   0  0  2  0  0  0
   10.9510   -9.5270    0.0000 O   0  0
   11.6660   -9.1140    0.0000 C   0  0
   12.3800   -9.5270    0.0000 C   0  0  1  0  0  0
   12.3800  -10.3520    0.0000 C   0  0  1  0  0  0
   13.0940  -10.7640    0.0000 C   0  0
   13.0940  -11.5900    0.0000 C   0  0
   12.3800  -12.0020    0.0000 C   0  0
   12.3800  -12.8270    0.0000 C   0  0
   11.6660  -13.2400    0.0000 C   0  0
   11.6660  -14.0640    0.0000 C   0  0
   10.9510  -14.4770    0.0000 C   0  0
   10.9510  -15.3020    0.0000 C   0  0
   10.2370  -15.7140    0.0000 C   0  0
   10.2370  -16.5400    0.0000 C   0  0
    9.5220  -16.9520    0.0000 C   0  0
    9.5220  -17.7770    0.0000 C   0  0
    8.8080  -18.1900    0.0000 C   0  0
    8.8080  -19.0140    0.0000 C   0  0
    8.0930  -19.4270    0.0000 C   0  0
   13.0940   -9.1140    0.0000 N   0  0
   13.8090   -9.5270    0.0000 C   0  0
   14.5240   -9.1140    0.0000 C   0  0
   15.2380   -9.5270    0.0000 C   0  0
   15.9520   -9.1140    0.0000 C   0  0
   16.6670   -9.5270    0.0000 C   0  0
   17.3810   -9.1140    0.0000 C   0  0
   18.0960   -9.5270    0.0000 C   0  0
   18.8100   -9.1140    0.0000 C   0  0
   19.5250   -9.5270    0.0000 C   0  0
   19.5250  -10.3520    0.0000 C   0  0
   18.8100  -10.7640    0.0000 C   0  0
   18.8100  -11.5900    0.0000 C   0  0
   18.0960  -12.0020    0.0000 C   0  0
   18.0960  -12.8270    0.0000 C   0  0
   17.3810  -13.2400    0.0000 C   0  0
   17.3810  -14.0640    0.0000 C   0  0
   16.6670  -14.4770    0.0000 C   0  0
   13.8090  -10.3520    0.0000 O   0  0
    6.0680   -9.3660    0.0000 C   0  0  2  0  0  0
    5.9290   -8.5530    0.0000 C   0  0  1  0  0  0
    6.5640   -8.0260    0.0000 C   0  0  2  0  0  0
    7.3380   -8.3130    0.0000 C   0  0  1  0  0  0
    7.4760   -9.1260    0.0000 O   0  0
    6.8410   -9.6530    0.0000 C   0  0  2  0  0  0
    3.8930  -10.3180    0.0000 C   0  0  2  0  0  0
    3.3890   -9.6650    0.0000 C   0  0  2  0  0  0
    3.7030   -8.9020    0.0000 C   0  0
    4.5200   -8.7920    0.0000 C   0  0  2  0  0  0
    5.0240   -9.4460    0.0000 O   0  0
    4.7110  -10.2090    0.0000 C   0  0  2  0  0  0
    8.0930   -9.5270    0.0000 O   0  0
    9.5220   -7.0520    0.0000 C   0  0
    8.0930   -7.8770    0.0000 O   0  0
    7.5760  -10.1290    0.0000 C   0  0
    6.1410  -10.2180    0.0000 O   0  0
    5.1500   -8.1860    0.0000 O   0  0
    4.3210   -7.9200    0.0000 C   0  0
    5.3540  -10.9160    0.0000 C   0  0  2  0  0  0
    3.6420  -11.1710    0.0000 N   0  0
    2.5270   -9.7840    0.0000 O   0  0
    5.1440  -11.7530    0.0000 O   0  0
    6.5830   -7.1520    0.0000 O   0  0
    6.1460  -11.3990    0.0000 C   0  0  1  0  0  0
    7.0120  -11.4840    0.0000 C   0  0
    7.8170  -11.7790    0.0000 O   0  0
    7.5330  -10.9530    0.0000 O   0  0
    3.5490  -12.0440    0.0000 C   0  0
    3.8990  -12.7820    0.0000 C   0  0
    3.5440  -12.8950    0.0000 O   0  0
    6.3080  -12.2570    0.0000 O   0  0
    4.2040   -7.0560    0.0000 O   0  0
    3.8520   -7.1910    0.0000 O   0  0
   11.6660  -10.7640    0.0000 O   0  0
    8.8080   -6.6400    0.0000 O   0  0
    9.5220  -10.3520    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 58  1  1
  2  3  1  0
  3  4  1  0
  3  7  1  1
  4  5  1  0
  4 81  1  6
  5  6  1  0
  5 57  1  1
  6 59  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 26  1  6
 10 11  1  0
 10 79  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 27 44  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 45 46  1  0
 45 50  1  0
 45 61  1  6
 46 47  1  0
 46 62  1  6
 47 48  1  0
 47 68  1  1
 48 49  1  0
 48 59  1  6
 49 50  1  0
 50 60  1  6
 51 52  1  0
 51 56  1  0
 51 65  1  6
 52 53  1  0
 52 66  1  1
 53 54  1  0
 54 55  1  0
 54 62  1  1
 54 63  1  6
 55 56  1  0
 56 64  1  6
 58 80  1  0
 60 72  1  0
 63 77  2  0
 63 78  1  0
 64 67  1  1
 64 69  1  0
 65 73  1  0
 69 70  1  0
 69 76  1  1
 70 71  1  0
 73 74  1  0
 73 75  2  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/9Z-18:1)

> <Source_Id>
HMDB04843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/
CCCCCCC

> <MMDid>
13057

> <Molecular_Formula>
C58H104N2O21

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1164.713163

$$$$

  SciTegic01210910592D

 80 82  0  0  1  0            999 V2000
    8.2060   -6.5860    0.0000 C   0  0  1  0  0  0
    7.4410   -6.2770    0.0000 C   0  0
    8.3210   -7.4030    0.0000 O   0  0
    6.7910   -6.7850    0.0000 C   0  0  2  0  0  0
    7.6700   -7.9110    0.0000 C   0  0  1  0  0  0
    6.9060   -7.6020    0.0000 C   0  0  1  0  0  0
    5.4240   -7.7730    0.0000 C   0  0  1  0  0  0
    4.6480   -7.4920    0.0000 C   0  0  1  0  0  0
    6.0550   -7.2420    0.0000 O   0  0
    4.5040   -6.6790    0.0000 C   0  0  2  0  0  0
    5.6800   -6.4020    0.0000 C   0  0  1  0  0  0
    5.1360   -6.1480    0.0000 C   0  0  2  0  0  0
    4.8110  -10.3390    0.0000 O   0  0
    3.0970   -6.9280    0.0000 C   0  0  1  0  0  0
    2.2800   -7.0440    0.0000 C   0  0
    3.6060   -7.5780    0.0000 O   0  0
    1.9720   -7.8090    0.0000 C   0  0  1  0  0  0
    3.2970   -8.3430    0.0000 C   0  0
    2.4800   -8.4580    0.0000 C   0  0  2  0  0  0
    2.7820   -6.0780    0.0000 C   0  0
    1.1300   -7.8180    0.0000 O   0  0
    3.7220   -6.3620    0.0000 O   0  0
    2.0920   -5.5870    0.0000 O   0  0
    3.1120   -5.2940    0.0000 O   0  0
    2.1600   -9.2630    0.0000 N   0  0
    2.0590  -10.1290    0.0000 C   0  0
    2.6490  -10.7320    0.0000 C   0  0
    1.5140  -10.7660    0.0000 O   0  0
    3.8690   -9.0480    0.0000 C   0  0  1  0  0  0
    4.6500   -9.5020    0.0000 C   0  0  1  0  0  0
    5.5070   -9.5660    0.0000 C   0  0
    6.3010   -9.8320    0.0000 O   0  0
    3.6420   -9.8500    0.0000 O   0  0
    4.7880   -5.3650    0.0000 O   0  0
    5.8730   -5.5320    0.0000 C   0  0
    6.2540   -4.7740    0.0000 O   0  0
    4.6510   -8.3110    0.0000 O   0  0
    6.2290   -8.1130    0.0000 O   0  0
    6.7520   -5.9320    0.0000 O   0  0
    8.9420   -6.1610    0.0000 O   0  0
    7.9440   -8.7130    0.0000 C   0  0
    7.4010   -9.3340    0.0000 O   0  0
    7.7750   -5.4380    0.0000 O   0  0
    9.6570   -6.5740    0.0000 C   0  0
   10.3710   -6.1610    0.0000 C   0  0  1  0  0  0
   10.3710   -5.3360    0.0000 C   0  0  1  0  0  0
   11.0860   -4.9240    0.0000 C   0  0
   11.0860   -4.0990    0.0000 C   0  0
   11.8000   -3.6860    0.0000 C   0  0
   11.8000   -2.8610    0.0000 C   0  0
   12.5150   -2.4490    0.0000 C   0  0
   12.5150   -1.6240    0.0000 C   0  0
   13.2290   -1.2110    0.0000 C   0  0
   13.2290   -0.3860    0.0000 C   0  0
   13.9440    0.0260    0.0000 C   0  0
   13.9440    0.8510    0.0000 C   0  0
   14.6580    1.2640    0.0000 C   0  0
   14.6580    2.0890    0.0000 C   0  0
   15.3730    2.5010    0.0000 C   0  0
   15.3730    3.3260    0.0000 C   0  0
   16.0870    3.7390    0.0000 C   0  0
    9.6570   -4.9240    0.0000 O   0  0
   11.0860   -6.5740    0.0000 N   0  0
   11.8000   -6.1610    0.0000 C   0  0
   11.8000   -5.3360    0.0000 O   0  0
   12.5150   -6.5740    0.0000 C   0  0
   13.2290   -6.1610    0.0000 C   0  0
   13.9440   -6.5740    0.0000 C   0  0
   14.6580   -6.1610    0.0000 C   0  0
   15.3730   -6.5740    0.0000 C   0  0
   16.0870   -6.1610    0.0000 C   0  0
   16.8020   -6.5740    0.0000 C   0  0
   17.5160   -6.1610    0.0000 C   0  0
   18.2300   -6.5740    0.0000 C   0  0
   18.9450   -6.1610    0.0000 C   0  0
   19.6600   -6.5740    0.0000 C   0  0
   20.3740   -6.1610    0.0000 C   0  0
   21.0880   -6.5740    0.0000 C   0  0
   21.8030   -6.1610    0.0000 C   0  0
   22.5170   -6.5740    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 45 44  1  1
 45 46  1  0
 45 63  1  0
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/16:0)

> <Source_Id>
HMDB04844

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13058

> <Molecular_Formula>
C57H104N2O21

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1152.713163

$$$$

  SciTegic01210910592D

 82 84  0  0  1  0            999 V2000
    8.7930   -6.7470    0.0000 C   0  0  1  0  0  0
    8.0280   -6.4380    0.0000 C   0  0
    8.9080   -7.5640    0.0000 O   0  0
    7.3780   -6.9460    0.0000 C   0  0  2  0  0  0
    8.2580   -8.0720    0.0000 C   0  0  1  0  0  0
    7.4930   -7.7630    0.0000 C   0  0  1  0  0  0
    6.0110   -7.9340    0.0000 C   0  0  1  0  0  0
    5.2350   -7.6520    0.0000 C   0  0  1  0  0  0
    6.6420   -7.4030    0.0000 O   0  0
    5.0920   -6.8400    0.0000 C   0  0  2  0  0  0
    6.2670   -6.5630    0.0000 C   0  0  1  0  0  0
    5.7230   -6.3090    0.0000 C   0  0  2  0  0  0
    5.3980  -10.5000    0.0000 O   0  0
    3.6850   -7.0890    0.0000 C   0  0  1  0  0  0
    2.8680   -7.2040    0.0000 C   0  0
    4.1930   -7.7390    0.0000 O   0  0
    2.5590   -7.9700    0.0000 C   0  0  1  0  0  0
    3.8840   -8.5040    0.0000 C   0  0
    3.0680   -8.6190    0.0000 C   0  0  2  0  0  0
    3.3700   -6.2390    0.0000 C   0  0
    1.7170   -7.9790    0.0000 O   0  0
    4.3090   -6.5230    0.0000 O   0  0
    2.6800   -5.7480    0.0000 O   0  0
    3.6990   -5.4550    0.0000 O   0  0
    2.7470   -9.4240    0.0000 N   0  0
    2.6470  -10.2900    0.0000 C   0  0
    3.2360  -10.8930    0.0000 C   0  0
    2.1020  -10.9270    0.0000 O   0  0
    4.4560   -9.2090    0.0000 C   0  0  1  0  0  0
    5.2380   -9.6630    0.0000 C   0  0  1  0  0  0
    6.0940   -9.7270    0.0000 C   0  0
    6.8880   -9.9930    0.0000 O   0  0
    4.2300  -10.0110    0.0000 O   0  0
    5.3760   -5.5260    0.0000 O   0  0
    6.4600   -5.6930    0.0000 C   0  0
    6.8410   -4.9350    0.0000 O   0  0
    5.2380   -8.4720    0.0000 O   0  0
    6.8160   -8.2740    0.0000 O   0  0
    7.3400   -6.0930    0.0000 O   0  0
    9.5300   -6.3220    0.0000 O   0  0
    8.5310   -8.8740    0.0000 C   0  0
    7.9880   -9.4950    0.0000 O   0  0
    8.3620   -5.5990    0.0000 O   0  0
   10.2440   -6.7350    0.0000 C   0  0
   10.9590   -6.3220    0.0000 C   0  0  1  0  0  0
   10.9590   -5.4970    0.0000 C   0  0  1  0  0  0
   11.6730   -5.0850    0.0000 C   0  0
   11.6730   -4.2600    0.0000 C   0  0
   12.3880   -3.8470    0.0000 C   0  0
   12.3880   -3.0220    0.0000 C   0  0
   13.1020   -2.6100    0.0000 C   0  0
   13.1020   -1.7850    0.0000 C   0  0
   13.8160   -1.3720    0.0000 C   0  0
   13.8160   -0.5470    0.0000 C   0  0
   14.5310   -0.1350    0.0000 C   0  0
   14.5310    0.6900    0.0000 C   0  0
   15.2450    1.1030    0.0000 C   0  0
   15.2450    1.9280    0.0000 C   0  0
   15.9600    2.3400    0.0000 C   0  0
   15.9600    3.1650    0.0000 C   0  0
   16.6740    3.5780    0.0000 C   0  0
   10.2440   -5.0850    0.0000 O   0  0
   11.6730   -6.7350    0.0000 N   0  0
   12.3880   -6.3220    0.0000 C   0  0
   12.3880   -5.4970    0.0000 O   0  0
   13.1020   -6.7350    0.0000 C   0  0
   13.8160   -6.3220    0.0000 C   0  0
   14.5310   -6.7350    0.0000 C   0  0
   15.2450   -6.3220    0.0000 C   0  0
   15.9600   -6.7350    0.0000 C   0  0
   16.6740   -6.3220    0.0000 C   0  0
   17.3890   -6.7350    0.0000 C   0  0
   18.1030   -6.3220    0.0000 C   0  0
   18.8180   -6.7350    0.0000 C   0  0
   19.5320   -6.3220    0.0000 C   0  0
   20.2470   -6.7350    0.0000 C   0  0
   20.9610   -6.3220    0.0000 C   0  0
   21.6760   -6.7350    0.0000 C   0  0
   22.3900   -6.3220    0.0000 C   0  0
   23.1050   -6.7350    0.0000 C   0  0
   23.8190   -6.3220    0.0000 C   0  0
   24.5340   -6.7350    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 44 45  1  0
 45 46  1  0
 45 63  1  1
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/18:0)

> <Source_Id>
HMDB04845

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13059

> <Molecular_Formula>
C59H108N2O21

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1180.744463

$$$$

  SciTegic01210910592D

 84 86  0  0  1  0            999 V2000
    9.4150   -6.9240    0.0000 C   0  0  1  0  0  0
    8.6500   -6.6140    0.0000 C   0  0
    9.5290   -7.7410    0.0000 O   0  0
    8.0000   -7.1220    0.0000 C   0  0  2  0  0  0
    8.8790   -8.2480    0.0000 C   0  0  1  0  0  0
    8.1140   -7.9390    0.0000 C   0  0  1  0  0  0
    6.6320   -8.1110    0.0000 C   0  0  1  0  0  0
    5.8570   -7.8290    0.0000 C   0  0  1  0  0  0
    7.2640   -7.5800    0.0000 O   0  0
    5.7130   -7.0170    0.0000 C   0  0  2  0  0  0
    6.8890   -6.7390    0.0000 C   0  0  1  0  0  0
    6.3450   -6.4860    0.0000 C   0  0  2  0  0  0
    6.0200  -10.6770    0.0000 O   0  0
    4.3060   -7.2660    0.0000 C   0  0  1  0  0  0
    3.4890   -7.3810    0.0000 C   0  0
    4.8150   -7.9160    0.0000 O   0  0
    3.1810   -8.1460    0.0000 C   0  0  1  0  0  0
    4.5060   -8.6810    0.0000 C   0  0
    3.6890   -8.7960    0.0000 C   0  0  2  0  0  0
    3.9910   -6.4160    0.0000 C   0  0
    2.3390   -8.1560    0.0000 O   0  0
    4.9310   -6.7000    0.0000 O   0  0
    3.3010   -5.9240    0.0000 O   0  0
    4.3200   -5.6320    0.0000 O   0  0
    3.3690   -9.6000    0.0000 N   0  0
    3.2680  -10.4660    0.0000 C   0  0
    3.8580  -11.0700    0.0000 C   0  0
    2.7230  -11.1030    0.0000 O   0  0
    5.0780   -9.3860    0.0000 C   0  0  1  0  0  0
    5.8590   -9.8400    0.0000 C   0  0  1  0  0  0
    6.7160   -9.9030    0.0000 C   0  0
    7.5100  -10.1700    0.0000 O   0  0
    4.8510  -10.1870    0.0000 O   0  0
    5.9970   -5.7030    0.0000 O   0  0
    7.0820   -5.8700    0.0000 C   0  0
    7.4620   -5.1110    0.0000 O   0  0
    5.8600   -8.6490    0.0000 O   0  0
    7.4380   -8.4510    0.0000 O   0  0
    7.9610   -6.2700    0.0000 O   0  0
   10.1510   -6.4990    0.0000 O   0  0
    9.1530   -9.0510    0.0000 C   0  0
    8.6090   -9.6720    0.0000 O   0  0
    8.9840   -5.7760    0.0000 O   0  0
   10.8660   -6.9110    0.0000 C   0  0
   11.5800   -6.4990    0.0000 C   0  0  1  0  0  0
   11.5800   -5.6740    0.0000 C   0  0  1  0  0  0
   12.2950   -5.2610    0.0000 C   0  0
   12.2950   -4.4360    0.0000 C   0  0
   13.0090   -4.0240    0.0000 C   0  0
   13.0090   -3.1990    0.0000 C   0  0
   13.7240   -2.7860    0.0000 C   0  0
   13.7240   -1.9610    0.0000 C   0  0
   14.4380   -1.5490    0.0000 C   0  0
   14.4380   -0.7240    0.0000 C   0  0
   15.1530   -0.3110    0.0000 C   0  0
   15.1530    0.5140    0.0000 C   0  0
   15.8670    0.9260    0.0000 C   0  0
   15.8670    1.7510    0.0000 C   0  0
   16.5820    2.1640    0.0000 C   0  0
   16.5820    2.9890    0.0000 C   0  0
   17.2960    3.4010    0.0000 C   0  0
   10.8660   -5.2610    0.0000 O   0  0
   12.2950   -6.9110    0.0000 N   0  0
   13.0090   -6.4990    0.0000 C   0  0
   13.0090   -5.6740    0.0000 O   0  0
   13.7240   -6.9110    0.0000 C   0  0
   14.4380   -6.4990    0.0000 C   0  0
   15.1530   -6.9110    0.0000 C   0  0
   15.8670   -6.4990    0.0000 C   0  0
   16.5820   -6.9110    0.0000 C   0  0
   17.2960   -6.4990    0.0000 C   0  0
   18.0100   -6.9110    0.0000 C   0  0
   18.7250   -6.4990    0.0000 C   0  0
   19.4390   -6.9110    0.0000 C   0  0
   20.1540   -6.4990    0.0000 C   0  0
   20.8680   -6.9110    0.0000 C   0  0
   21.5830   -6.4990    0.0000 C   0  0
   22.2970   -6.9110    0.0000 C   0  0
   23.0120   -6.4990    0.0000 C   0  0
   23.7260   -6.9110    0.0000 C   0  0
   24.4410   -6.4990    0.0000 C   0  0
   25.1550   -6.9110    0.0000 C   0  0
   25.8700   -6.4990    0.0000 C   0  0
   26.5840   -6.9110    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 44 45  1  0
 45 46  1  0
 45 63  1  1
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/20:0)

> <Source_Id>
HMDB04846

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13060

> <Molecular_Formula>
C61H112N2O21

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1208.775763

$$$$

  SciTegic01210910592D

 86 88  0  0  1  0            999 V2000
   10.0660   -7.1120    0.0000 C   0  0  1  0  0  0
    9.3020   -6.8030    0.0000 C   0  0
   10.1810   -7.9290    0.0000 O   0  0
    8.6510   -7.3110    0.0000 C   0  0  2  0  0  0
    9.5300   -8.4370    0.0000 C   0  0  1  0  0  0
    8.7660   -8.1280    0.0000 C   0  0  1  0  0  0
    7.2840   -8.2990    0.0000 C   0  0  1  0  0  0
    6.5080   -8.0180    0.0000 C   0  0  1  0  0  0
    7.9160   -7.7680    0.0000 O   0  0
    6.3650   -7.2050    0.0000 C   0  0  2  0  0  0
    7.5400   -6.9280    0.0000 C   0  0  1  0  0  0
    6.9960   -6.6740    0.0000 C   0  0  2  0  0  0
    6.6710  -10.8650    0.0000 O   0  0
    4.9580   -7.4540    0.0000 C   0  0  1  0  0  0
    4.1410   -7.5700    0.0000 C   0  0
    5.4660   -8.1040    0.0000 O   0  0
    3.8320   -8.3350    0.0000 C   0  0  1  0  0  0
    5.1570   -8.8690    0.0000 C   0  0
    4.3400   -8.9840    0.0000 C   0  0  2  0  0  0
    4.6430   -6.6040    0.0000 C   0  0
    2.9900   -8.3440    0.0000 O   0  0
    5.5820   -6.8880    0.0000 O   0  0
    3.9530   -6.1130    0.0000 O   0  0
    4.9720   -5.8200    0.0000 O   0  0
    4.0200   -9.7890    0.0000 N   0  0
    3.9200  -10.6550    0.0000 C   0  0
    4.5100  -11.2580    0.0000 C   0  0
    3.3750  -11.2920    0.0000 O   0  0
    5.7290   -9.5740    0.0000 C   0  0  1  0  0  0
    6.5110  -10.0280    0.0000 C   0  0  1  0  0  0
    7.3670  -10.0920    0.0000 C   0  0
    8.1610  -10.3580    0.0000 O   0  0
    5.5030  -10.3760    0.0000 O   0  0
    6.6490   -5.8910    0.0000 O   0  0
    7.7330   -6.0580    0.0000 C   0  0
    8.1140   -5.3000    0.0000 O   0  0
    6.5120   -8.8370    0.0000 O   0  0
    8.0890   -8.6390    0.0000 O   0  0
    8.6130   -6.4580    0.0000 O   0  0
   10.8030   -6.6870    0.0000 O   0  0
    9.8040   -9.2390    0.0000 C   0  0
    9.2610   -9.8600    0.0000 O   0  0
    9.6350   -5.9640    0.0000 O   0  0
   11.5170   -7.1000    0.0000 C   0  0
   12.2320   -6.6870    0.0000 C   0  0  1  0  0  0
   12.2320   -5.8620    0.0000 C   0  0  1  0  0  0
   12.9460   -5.4500    0.0000 C   0  0
   12.9460   -4.6250    0.0000 C   0  0
   13.6600   -4.2120    0.0000 C   0  0
   13.6600   -3.3870    0.0000 C   0  0
   14.3750   -2.9750    0.0000 C   0  0
   14.3750   -2.1500    0.0000 C   0  0
   15.0900   -1.7370    0.0000 C   0  0
   15.0900   -0.9120    0.0000 C   0  0
   15.8040   -0.5000    0.0000 C   0  0
   15.8040    0.3250    0.0000 C   0  0
   16.5180    0.7380    0.0000 C   0  0
   16.5180    1.5630    0.0000 C   0  0
   17.2330    1.9750    0.0000 C   0  0
   17.2330    2.8000    0.0000 C   0  0
   17.9470    3.2130    0.0000 C   0  0
   11.5170   -5.4500    0.0000 O   0  0
   12.9460   -7.1000    0.0000 N   0  0
   13.6600   -6.6870    0.0000 C   0  0
   13.6600   -5.8620    0.0000 O   0  0
   14.3750   -7.1000    0.0000 C   0  0
   15.0900   -6.6870    0.0000 C   0  0
   15.8040   -7.1000    0.0000 C   0  0
   16.5180   -6.6870    0.0000 C   0  0
   17.2330   -7.1000    0.0000 C   0  0
   17.9470   -6.6870    0.0000 C   0  0
   18.6620   -7.1000    0.0000 C   0  0
   19.3760   -6.6870    0.0000 C   0  0
   20.0910   -7.1000    0.0000 C   0  0
   20.8050   -6.6870    0.0000 C   0  0
   21.5200   -7.1000    0.0000 C   0  0
   22.2340   -6.6870    0.0000 C   0  0
   22.9490   -7.1000    0.0000 C   0  0
   23.6630   -6.6870    0.0000 C   0  0
   24.3780   -7.1000    0.0000 C   0  0
   25.0920   -6.6870    0.0000 C   0  0
   25.8070   -7.1000    0.0000 C   0  0
   26.5210   -6.6870    0.0000 C   0  0
   27.2360   -7.1000    0.0000 C   0  0
   27.9500   -6.6870    0.0000 C   0  0
   28.6640   -7.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 44 45  1  0
 45 46  1  0
 45 63  1  1
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/22:0)

> <Source_Id>
HMDB04847

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCC
C

> <MMDid>
13061

> <Molecular_Formula>
C63H116N2O21

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1236.807063

$$$$

  SciTegic01210910592D

 88 90  0  0  1  0            999 V2000
   11.7720  -12.1680    0.0000 C   0  0  1  0  0  0
   12.4860  -11.7550    0.0000 O   0  0
   13.2000  -12.1680    0.0000 C   0  0  2  0  0  0
   13.2000  -12.9930    0.0000 C   0  0  1  0  0  0
   12.4860  -13.4050    0.0000 C   0  0  2  0  0  0
   11.7720  -12.9930    0.0000 C   0  0  2  0  0  0
   13.9150  -11.7550    0.0000 O   0  0
   14.6290  -12.1680    0.0000 C   0  0
   15.3440  -11.7550    0.0000 C   0  0  1  0  0  0
   15.3440  -10.9300    0.0000 C   0  0  1  0  0  0
   16.0580  -10.5180    0.0000 C   0  0
   16.0580   -9.6930    0.0000 C   0  0
   15.3440   -9.2800    0.0000 C   0  0
   14.6290   -9.6930    0.0000 C   0  0
   13.9150   -9.2800    0.0000 C   0  0
   13.2000   -9.6930    0.0000 C   0  0
   12.4860   -9.2800    0.0000 C   0  0
   11.7720   -9.6930    0.0000 C   0  0
   11.0570   -9.2800    0.0000 C   0  0
   10.3430   -9.6930    0.0000 C   0  0
    9.6280   -9.2800    0.0000 C   0  0
    8.9140   -9.6930    0.0000 C   0  0
    8.1990   -9.2800    0.0000 C   0  0
    7.4850   -9.6930    0.0000 C   0  0
    6.7700   -9.2800    0.0000 C   0  0
   16.0580  -12.1680    0.0000 N   0  0
   16.7730  -11.7550    0.0000 C   0  0
   17.4870  -12.1680    0.0000 C   0  0
   18.2020  -11.7550    0.0000 C   0  0
   18.9160  -12.1680    0.0000 C   0  0
   19.6310  -11.7550    0.0000 C   0  0
   20.3450  -12.1680    0.0000 C   0  0
   21.0600  -11.7550    0.0000 C   0  0
   21.7740  -12.1680    0.0000 C   0  0
   22.4890  -11.7550    0.0000 C   0  0
   23.2030  -12.1680    0.0000 C   0  0
   23.9180  -11.7550    0.0000 C   0  0
   24.6320  -12.1680    0.0000 C   0  0
   25.3460  -11.7550    0.0000 C   0  0
   26.0610  -12.1680    0.0000 C   0  0
   26.0610  -12.9930    0.0000 C   0  0
   25.3460  -13.4050    0.0000 C   0  0
   25.3460  -14.2300    0.0000 C   0  0
   16.7730  -10.9300    0.0000 O   0  0
   11.3340  -15.9040    0.0000 C   0  0  2  0  0  0
   10.5600  -15.6170    0.0000 C   0  0  1  0  0  0
   10.4220  -14.8040    0.0000 C   0  0  2  0  0  0
   11.0570  -14.2770    0.0000 C   0  0  1  0  0  0
   11.8310  -14.5640    0.0000 O   0  0
   11.9690  -15.3780    0.0000 C   0  0  2  0  0  0
   11.0710  -18.2630    0.0000 C   0  0  2  0  0  0
   10.2540  -18.3730    0.0000 C   0  0  2  0  0  0
    9.7500  -17.7200    0.0000 C   0  0
   10.0630  -16.9570    0.0000 C   0  0  2  0  0  0
   10.8810  -16.8470    0.0000 O   0  0
   11.3850  -17.5000    0.0000 C   0  0  2  0  0  0
   12.4860  -14.2300    0.0000 O   0  0
   11.0570  -11.7550    0.0000 C   0  0
   11.0570  -13.4050    0.0000 O   0  0
   12.7490  -14.9800    0.0000 C   0  0
   12.1080  -16.2660    0.0000 O   0  0
    9.8530  -16.1090    0.0000 O   0  0
    9.2090  -16.6940    0.0000 C   0  0
   12.3200  -17.2970    0.0000 C   0  0  2  0  0  0
   11.6840  -18.9070    0.0000 N   0  0
    9.9250  -19.1790    0.0000 O   0  0
   12.9390  -17.8980    0.0000 O   0  0
    9.6740  -14.3510    0.0000 O   0  0
   13.1340  -16.8520    0.0000 C   0  0  1  0  0  0
   13.6410  -16.1450    0.0000 C   0  0
   14.2980  -15.5960    0.0000 O   0  0
   13.4410  -15.4280    0.0000 O   0  0
   12.3940  -19.4240    0.0000 C   0  0
   13.2080  -19.4900    0.0000 C   0  0
   13.1280  -19.8530    0.0000 O   0  0
   13.9570  -17.1420    0.0000 O   0  0
    8.4010  -16.3630    0.0000 O   0  0
    8.3420  -16.7350    0.0000 O   0  0
   14.6290  -10.5180    0.0000 O   0  0
   10.3430  -12.1680    0.0000 O   0  0
   13.9150  -13.4050    0.0000 O   0  0
   24.6320  -14.6430    0.0000 C   0  0
   24.6320  -15.4680    0.0000 C   0  0
   23.9180  -15.8800    0.0000 C   0  0
   23.9180  -16.7050    0.0000 C   0  0
   23.2030  -17.1180    0.0000 C   0  0
   23.2030  -17.9430    0.0000 C   0  0
   22.4890  -18.3550    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 58  1  1
  2  3  1  0
  3  4  1  0
  3  7  1  1
  4  5  1  0
  4 81  1  6
  5  6  1  0
  5 57  1  1
  6 59  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 26  1  1
 10 11  1  0
 10 79  1  6
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 27 44  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 82  1  0
 45 46  1  0
 45 50  1  0
 45 61  1  6
 46 47  1  0
 46 62  1  6
 47 48  1  0
 47 68  1  1
 48 49  1  0
 48 59  1  6
 49 50  1  0
 50 60  1  6
 51 52  1  0
 51 56  1  0
 51 65  1  6
 52 53  1  0
 52 66  1  1
 53 54  1  0
 54 55  1  0
 54 62  1  1
 54 63  1  6
 55 56  1  0
 56 64  1  6
 58 80  1  0
 60 72  1  0
 63 77  2  0
 63 78  1  0
 64 67  1  1
 64 69  1  0
 65 73  1  0
 69 70  1  0
 69 76  1  1
 70 71  1  0
 73 74  1  0
 73 75  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04848

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC
\C=C/CCCCCCCCC

> <MMDid>
13062

> <Molecular_Formula>
C65H118N2O21

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1262.822713

$$$$

  SciTegic01210910592D

 90 92  0  0  1  0            999 V2000
   13.4930   -8.1620    0.0000 C   0  0  1  0  0  0
   13.3780   -7.3450    0.0000 C   0  0
   12.8420   -8.6700    0.0000 O   0  0
   12.6130   -7.0360    0.0000 C   0  0  2  0  0  0
   12.0780   -8.3610    0.0000 C   0  0  1  0  0  0
   11.9630   -7.5440    0.0000 C   0  0  1  0  0  0
   11.0740   -6.3460    0.0000 C   0  0  1  0  0  0
   10.9300   -5.5340    0.0000 C   0  0  1  0  0  0
   11.8490   -6.6280    0.0000 O   0  0
   11.5620   -5.0030    0.0000 C   0  0  2  0  0  0
   12.3890   -5.8820    0.0000 C   0  0  1  0  0  0
   12.3370   -5.2850    0.0000 C   0  0  2  0  0  0
    8.5450   -7.0980    0.0000 O   0  0
   10.6420   -3.9090    0.0000 C   0  0  1  0  0  0
   10.1340   -3.2590    0.0000 C   0  0
   10.3340   -4.6740    0.0000 O   0  0
    9.3170   -3.3750    0.0000 C   0  0  1  0  0  0
    9.5170   -4.7900    0.0000 C   0  0
    9.0080   -4.1400    0.0000 C   0  0  2  0  0  0
   11.2210   -3.2120    0.0000 C   0  0
    8.8880   -2.6500    0.0000 O   0  0
   11.4450   -4.1670    0.0000 O   0  0
   11.3010   -2.3680    0.0000 O   0  0
   12.0650   -3.1040    0.0000 O   0  0
    8.1520   -4.2650    0.0000 N   0  0
    7.3510   -4.6100    0.0000 C   0  0
    7.1240   -5.4230    0.0000 C   0  0
    6.5270   -4.4570    0.0000 O   0  0
    9.1920   -5.6370    0.0000 C   0  0  1  0  0  0
    9.1900   -6.5410    0.0000 C   0  0  1  0  0  0
    9.5630   -7.3150    0.0000 C   0  0
    9.7290   -8.1350    0.0000 O   0  0
    8.3850   -5.8420    0.0000 O   0  0
   12.8420   -4.5920    0.0000 O   0  0
   13.2390   -5.6150    0.0000 C   0  0
   14.0860   -5.5650    0.0000 O   0  0
   10.2220   -5.9460    0.0000 O   0  0
   11.1820   -7.2140    0.0000 O   0  0
   13.3320   -6.5770    0.0000 O   0  0
   14.2290   -8.5880    0.0000 O   0  0
   11.5200   -8.9990    0.0000 C   0  0
   10.7100   -8.8390    0.0000 O   0  0
   14.2720   -7.2150    0.0000 O   0  0
   14.9440   -8.1750    0.0000 C   0  0
   15.6580   -8.5880    0.0000 C   0  0  1  0  0  0
   15.6580   -9.4130    0.0000 C   0  0  1  0  0  0
   16.3720   -9.8250    0.0000 C   0  0
   16.3720  -10.6500    0.0000 C   0  0
   17.0870  -11.0630    0.0000 C   0  0
   17.8010  -10.6500    0.0000 C   0  0
   18.5160  -11.0630    0.0000 C   0  0
   19.2300  -10.6500    0.0000 C   0  0
   19.9450  -11.0630    0.0000 C   0  0
   20.6590  -10.6500    0.0000 C   0  0
   21.3740  -11.0630    0.0000 C   0  0
   22.0880  -10.6500    0.0000 C   0  0
   22.8030  -11.0630    0.0000 C   0  0
   23.5170  -10.6500    0.0000 C   0  0
   24.2320  -11.0630    0.0000 C   0  0
   24.9460  -10.6500    0.0000 C   0  0
   25.6610  -11.0630    0.0000 C   0  0
   14.9440   -9.8250    0.0000 O   0  0
   16.3720   -8.1750    0.0000 N   0  0
   17.0870   -8.5880    0.0000 C   0  0
   17.0870   -9.4130    0.0000 O   0  0
   17.8010   -8.1750    0.0000 C   0  0
   18.5160   -8.5880    0.0000 C   0  0
   19.2300   -8.1750    0.0000 C   0  0
   19.9450   -8.5880    0.0000 C   0  0
   20.6590   -8.1750    0.0000 C   0  0
   21.3740   -8.5880    0.0000 C   0  0
   22.0880   -8.1750    0.0000 C   0  0
   22.8030   -8.5880    0.0000 C   0  0
   23.5170   -8.1750    0.0000 C   0  0
   24.2320   -8.5880    0.0000 C   0  0
   24.9460   -8.1750    0.0000 C   0  0
   25.6610   -8.5880    0.0000 C   0  0
   26.3750   -8.1750    0.0000 C   0  0
   27.0900   -8.5880    0.0000 C   0  0
   27.8040   -8.1750    0.0000 C   0  0
   28.5180   -8.5880    0.0000 C   0  0
   28.5180   -9.4130    0.0000 C   0  0
   27.8040   -9.8250    0.0000 C   0  0
   27.0900   -9.4130    0.0000 C   0  0
   26.3750   -9.8250    0.0000 C   0  0
   25.6610   -9.4130    0.0000 C   0  0
   24.9460   -9.8250    0.0000 C   0  0
   24.2320   -9.4130    0.0000 C   0  0
   23.5170   -9.8250    0.0000 C   0  0
   22.8030   -9.4130    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 44 45  1  0
 45 46  1  0
 45 63  1  6
 46 47  1  0
 46 62  1  1
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/26:1(17Z)))

> <Source_Id>
HMDB04849

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/26:1(17Z)))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/
CCCCCCCC

> <MMDid>
13063

> <Molecular_Formula>
C67H122N2O21

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1290.854013

$$$$

  SciTegic01210910592D

 90 92  0  0  1  0            999 V2000
   12.2970   -7.5300    0.0000 C   0  0  1  0  0  0
   11.5320   -7.2200    0.0000 C   0  0
   12.4120   -8.3470    0.0000 O   0  0
   10.8820   -7.7280    0.0000 C   0  0  2  0  0  0
   11.7610   -8.8540    0.0000 C   0  0  1  0  0  0
   10.9960   -8.5450    0.0000 C   0  0  1  0  0  0
    9.5150   -8.7160    0.0000 C   0  0  1  0  0  0
    8.7390   -8.4350    0.0000 C   0  0  1  0  0  0
   10.1460   -8.1860    0.0000 O   0  0
    8.5950   -7.6220    0.0000 C   0  0  2  0  0  0
    9.7710   -7.3450    0.0000 C   0  0  1  0  0  0
    9.2270   -7.0920    0.0000 C   0  0  2  0  0  0
    8.9020  -11.2820    0.0000 O   0  0
    7.1880   -7.8710    0.0000 C   0  0  1  0  0  0
    6.3720   -7.9870    0.0000 C   0  0
    7.6970   -8.5210    0.0000 O   0  0
    6.0630   -8.7520    0.0000 C   0  0  1  0  0  0
    7.3880   -9.2860    0.0000 C   0  0
    6.5710   -9.4020    0.0000 C   0  0  2  0  0  0
    6.8740   -7.0220    0.0000 C   0  0
    5.2210   -8.7610    0.0000 O   0  0
    7.8130   -7.3060    0.0000 O   0  0
    6.1840   -6.5300    0.0000 O   0  0
    7.2020   -6.2370    0.0000 O   0  0
    6.2510  -10.2060    0.0000 N   0  0
    6.1500  -11.0720    0.0000 C   0  0
    6.7400  -11.6750    0.0000 C   0  0
    5.6050  -11.7090    0.0000 O   0  0
    7.9600   -9.9910    0.0000 C   0  0  1  0  0  0
    8.7410  -10.4450    0.0000 C   0  0  1  0  0  0
    9.5980  -10.5090    0.0000 C   0  0
   10.3920  -10.7760    0.0000 O   0  0
    7.7330  -10.7930    0.0000 O   0  0
    8.8790   -6.3080    0.0000 O   0  0
    9.9640   -6.4760    0.0000 C   0  0
   10.3450   -5.7170    0.0000 O   0  0
    8.7420   -9.2540    0.0000 O   0  0
   10.3200   -9.0560    0.0000 O   0  0
   10.8440   -6.8760    0.0000 O   0  0
   13.0330   -7.1040    0.0000 O   0  0
   12.0350   -9.6560    0.0000 C   0  0
   11.4920  -10.2770    0.0000 O   0  0
   11.8660   -6.3820    0.0000 O   0  0
   13.7480   -7.5170    0.0000 C   0  0
   14.4620   -7.1040    0.0000 C   0  0  1  0  0  0
   14.4620   -6.2790    0.0000 C   0  0  1  0  0  0
   15.1770   -5.8670    0.0000 C   0  0
   15.1770   -5.0420    0.0000 C   0  0
   15.8910   -4.6290    0.0000 C   0  0
   15.8910   -3.8040    0.0000 C   0  0
   16.6060   -3.3920    0.0000 C   0  0
   16.6060   -2.5670    0.0000 C   0  0
   17.3200   -2.1540    0.0000 C   0  0
   17.3200   -1.3290    0.0000 C   0  0
   18.0350   -0.9170    0.0000 C   0  0
   18.0350   -0.0920    0.0000 C   0  0
   18.7490    0.3210    0.0000 C   0  0
   18.7490    1.1460    0.0000 C   0  0
   19.4640    1.5580    0.0000 C   0  0
   19.4640    2.3830    0.0000 C   0  0
   20.1780    2.7960    0.0000 C   0  0
   13.7480   -5.8670    0.0000 O   0  0
   15.1770   -7.5170    0.0000 N   0  0
   15.8910   -7.1040    0.0000 C   0  0
   15.8910   -6.2790    0.0000 O   0  0
   16.6060   -7.5170    0.0000 C   0  0
   17.3200   -7.1040    0.0000 C   0  0
   18.0350   -7.5170    0.0000 C   0  0
   18.7490   -7.1040    0.0000 C   0  0
   19.4640   -7.5170    0.0000 C   0  0
   20.1780   -7.1040    0.0000 C   0  0
   20.8930   -7.5170    0.0000 C   0  0
   21.6070   -7.1040    0.0000 C   0  0
   22.3220   -7.5170    0.0000 C   0  0
   23.0360   -7.1040    0.0000 C   0  0
   23.7500   -7.5170    0.0000 C   0  0
   24.4650   -7.1040    0.0000 C   0  0
   25.1790   -7.5170    0.0000 C   0  0
   25.8940   -7.1040    0.0000 C   0  0
   26.6080   -7.5170    0.0000 C   0  0
   27.3230   -7.1040    0.0000 C   0  0
   28.0370   -7.5170    0.0000 C   0  0
   28.7520   -7.1040    0.0000 C   0  0
   29.4660   -7.5170    0.0000 C   0  0
   30.1810   -7.1040    0.0000 C   0  0
   30.8950   -7.5170    0.0000 C   0  0
   31.6100   -7.1040    0.0000 C   0  0
   32.3240   -7.5170    0.0000 C   0  0
   33.0390   -7.1040    0.0000 C   0  0
   33.7530   -7.5170    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 45 44  1  1
 45 46  1  0
 45 63  1  0
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/26:0)

> <Source_Id>
HMDB04850

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCC
CCCCC

> <MMDid>
13064

> <Molecular_Formula>
C67H124N2O21

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1292.869663

$$$$

  SciTegic01210910592D

 88 90  0  0  1  0            999 V2000
   11.5910   -7.3160    0.0000 C   0  0  1  0  0  0
   10.8260   -7.0070    0.0000 C   0  0
   11.7050   -8.1330    0.0000 O   0  0
   10.1760   -7.5150    0.0000 C   0  0  2  0  0  0
   11.0550   -8.6410    0.0000 C   0  0  1  0  0  0
   10.2900   -8.3320    0.0000 C   0  0  1  0  0  0
    8.8080   -8.5030    0.0000 C   0  0  1  0  0  0
    8.0330   -8.2210    0.0000 C   0  0  1  0  0  0
    9.4400   -7.9720    0.0000 O   0  0
    7.8890   -7.4090    0.0000 C   0  0  2  0  0  0
    9.0650   -7.1320    0.0000 C   0  0  1  0  0  0
    8.5210   -6.8780    0.0000 C   0  0  2  0  0  0
    8.1950  -11.0690    0.0000 O   0  0
    6.4820   -7.6580    0.0000 C   0  0  1  0  0  0
    5.6650   -7.7730    0.0000 C   0  0
    6.9900   -8.3080    0.0000 O   0  0
    5.3570   -8.5390    0.0000 C   0  0  1  0  0  0
    6.6820   -9.0730    0.0000 C   0  0
    5.8650   -9.1880    0.0000 C   0  0  2  0  0  0
    6.1670   -6.8080    0.0000 C   0  0
    4.5140   -8.5480    0.0000 O   0  0
    7.1070   -7.0920    0.0000 O   0  0
    5.4770   -6.3170    0.0000 O   0  0
    6.4960   -6.0240    0.0000 O   0  0
    5.5450   -9.9930    0.0000 N   0  0
    5.4440  -10.8590    0.0000 C   0  0
    6.0340  -11.4620    0.0000 C   0  0
    4.8990  -11.4960    0.0000 O   0  0
    7.2540   -9.7780    0.0000 C   0  0  1  0  0  0
    8.0350  -10.2320    0.0000 C   0  0  1  0  0  0
    8.8920  -10.2960    0.0000 C   0  0
    9.6850  -10.5620    0.0000 O   0  0
    7.0270  -10.5800    0.0000 O   0  0
    8.1730   -6.0950    0.0000 O   0  0
    9.2580   -6.2620    0.0000 C   0  0
    9.6380   -5.5040    0.0000 O   0  0
    8.0360   -9.0410    0.0000 O   0  0
    9.6140   -8.8430    0.0000 O   0  0
   10.1370   -6.6620    0.0000 O   0  0
   12.3270   -6.8910    0.0000 O   0  0
   11.3280   -9.4430    0.0000 C   0  0
   10.7850  -10.0640    0.0000 O   0  0
   11.1600   -6.1680    0.0000 O   0  0
   13.0420   -7.3040    0.0000 C   0  0
   13.7560   -6.8910    0.0000 C   0  0  1  0  0  0
   13.7560   -6.0660    0.0000 C   0  0  1  0  0  0
   14.4700   -5.6540    0.0000 C   0  0
   14.4700   -4.8290    0.0000 C   0  0
   15.1850   -4.4160    0.0000 C   0  0
   15.1850   -3.5910    0.0000 C   0  0
   15.9000   -3.1790    0.0000 C   0  0
   15.9000   -2.3540    0.0000 C   0  0
   16.6140   -1.9410    0.0000 C   0  0
   16.6140   -1.1160    0.0000 C   0  0
   17.3280   -0.7040    0.0000 C   0  0
   17.3280    0.1210    0.0000 C   0  0
   18.0430    0.5340    0.0000 C   0  0
   18.0430    1.3590    0.0000 C   0  0
   18.7570    1.7710    0.0000 C   0  0
   18.7570    2.5960    0.0000 C   0  0
   19.4720    3.0090    0.0000 C   0  0
   13.0420   -5.6540    0.0000 O   0  0
   14.4700   -7.3040    0.0000 N   0  0
   15.1850   -6.8910    0.0000 C   0  0
   15.1850   -6.0660    0.0000 O   0  0
   15.9000   -7.3040    0.0000 C   0  0
   16.6140   -6.8910    0.0000 C   0  0
   17.3280   -7.3040    0.0000 C   0  0
   18.0430   -6.8910    0.0000 C   0  0
   18.7570   -7.3040    0.0000 C   0  0
   19.4720   -6.8910    0.0000 C   0  0
   20.1860   -7.3040    0.0000 C   0  0
   20.9010   -6.8910    0.0000 C   0  0
   21.6150   -7.3040    0.0000 C   0  0
   22.3300   -6.8910    0.0000 C   0  0
   23.0440   -7.3040    0.0000 C   0  0
   23.7590   -6.8910    0.0000 C   0  0
   24.4730   -7.3040    0.0000 C   0  0
   25.1880   -6.8910    0.0000 C   0  0
   25.9020   -7.3040    0.0000 C   0  0
   26.6160   -6.8910    0.0000 C   0  0
   27.3310   -7.3040    0.0000 C   0  0
   28.0460   -6.8910    0.0000 C   0  0
   28.7600   -7.3040    0.0000 C   0  0
   29.4740   -6.8910    0.0000 C   0  0
   30.1890   -7.3040    0.0000 C   0  0
   30.9030   -6.8910    0.0000 C   0  0
   31.6180   -7.3040    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 44 45  1  0
 45 46  1  0
 45 63  1  1
 46 47  1  0
 46 62  1  6
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/24:0)

> <Source_Id>
HMDB04851

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCC
CCC

> <MMDid>
13065

> <Molecular_Formula>
C65H120N2O21

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1264.838363

$$$$

  SciTegic01210910592D

 89 91  0  0  1  0            999 V2000
   11.1590   -4.5130    0.0000 C   0  0  1  0  0  0
   11.0450   -3.6960    0.0000 C   0  0
   10.5090   -5.0210    0.0000 O   0  0
   10.2800   -3.3870    0.0000 C   0  0  2  0  0  0
    9.7440   -4.7120    0.0000 C   0  0  1  0  0  0
    9.6300   -3.8950    0.0000 C   0  0  1  0  0  0
    8.7400   -2.6970    0.0000 C   0  0  1  0  0  0
    8.5970   -1.8850    0.0000 C   0  0  1  0  0  0
    9.5160   -2.9790    0.0000 O   0  0
    9.2280   -1.3540    0.0000 C   0  0  2  0  0  0
   10.0560   -2.2330    0.0000 C   0  0  1  0  0  0
   10.0040   -1.6360    0.0000 C   0  0  2  0  0  0
    6.2120   -3.4490    0.0000 O   0  0
    8.3090   -0.2600    0.0000 C   0  0  1  0  0  0
    7.8010    0.3900    0.0000 C   0  0
    8.0000   -1.0250    0.0000 O   0  0
    6.9840    0.2740    0.0000 C   0  0  1  0  0  0
    7.1840   -1.1400    0.0000 C   0  0
    6.6750   -0.4910    0.0000 C   0  0  2  0  0  0
    8.8880    0.4380    0.0000 C   0  0
    6.5550    0.9990    0.0000 O   0  0
    9.1110   -0.5180    0.0000 O   0  0
    8.9680    1.2810    0.0000 O   0  0
    9.7310    0.5450    0.0000 O   0  0
    5.8180   -0.6160    0.0000 N   0  0
    5.0180   -0.9620    0.0000 C   0  0
    4.7910   -1.7740    0.0000 C   0  0
    4.1940   -0.8080    0.0000 O   0  0
    6.8590   -1.9880    0.0000 C   0  0  1  0  0  0
    6.8560   -2.8920    0.0000 C   0  0  1  0  0  0
    7.2300   -3.6660    0.0000 C   0  0
    7.3960   -4.4860    0.0000 O   0  0
    6.0510   -2.1930    0.0000 O   0  0
   10.5080   -0.9430    0.0000 O   0  0
   10.9060   -1.9660    0.0000 C   0  0
   11.7530   -1.9160    0.0000 O   0  0
    7.8880   -2.2970    0.0000 O   0  0
    8.8480   -3.5640    0.0000 O   0  0
   10.9990   -2.9280    0.0000 O   0  0
   11.8960   -4.9380    0.0000 O   0  0
    9.1860   -5.3500    0.0000 C   0  0
    8.3770   -5.1900    0.0000 O   0  0
   11.9380   -3.5660    0.0000 O   0  0
   12.6100   -4.5260    0.0000 C   0  0
   13.3250   -4.9380    0.0000 C   0  0  1  0  0  0
   13.3250   -5.7640    0.0000 C   0  0  1  0  0  0
   14.0390   -6.1760    0.0000 C   0  0
   14.0390   -7.0010    0.0000 C   0  0
   14.7540   -7.4140    0.0000 C   0  0
   15.4680   -7.0010    0.0000 C   0  0
   16.1830   -7.4140    0.0000 C   0  0
   16.8970   -7.0010    0.0000 C   0  0
   17.6120   -7.4140    0.0000 C   0  0
   18.3260   -7.0010    0.0000 C   0  0
   19.0400   -7.4140    0.0000 C   0  0
   19.7550   -7.0010    0.0000 C   0  0
   20.4690   -7.4140    0.0000 C   0  0
   21.1840   -7.0010    0.0000 C   0  0
   21.8980   -7.4140    0.0000 C   0  0
   22.6130   -7.0010    0.0000 C   0  0
   23.3270   -7.4140    0.0000 C   0  0
   12.6100   -6.1760    0.0000 O   0  0
   14.0390   -4.5260    0.0000 N   0  0
   14.7540   -4.9380    0.0000 C   0  0
   14.7540   -5.7640    0.0000 O   0  0
   15.4680   -4.5260    0.0000 C   0  0
   16.1830   -4.9380    0.0000 C   0  0
   16.8970   -4.5260    0.0000 C   0  0
   17.6120   -4.9380    0.0000 C   0  0
   18.3260   -4.5260    0.0000 C   0  0
   19.0400   -4.9380    0.0000 C   0  0
   19.7550   -4.5260    0.0000 C   0  0
   20.4690   -4.9380    0.0000 C   0  0
   21.1840   -4.5260    0.0000 C   0  0
   21.8980   -4.9380    0.0000 C   0  0
   22.6130   -4.5260    0.0000 C   0  0
   23.3270   -4.9380    0.0000 C   0  0
   24.0420   -4.5260    0.0000 C   0  0
   24.7560   -4.9380    0.0000 C   0  0
   25.4710   -4.5260    0.0000 C   0  0
   26.1850   -4.9380    0.0000 C   0  0
   26.9000   -4.5260    0.0000 C   0  0
   27.6140   -4.9380    0.0000 C   0  0
   28.3290   -4.5260    0.0000 C   0  0
   29.0430   -4.9380    0.0000 C   0  0
   29.7580   -4.5260    0.0000 C   0  0
   30.4720   -4.9380    0.0000 C   0  0
   31.1860   -4.5260    0.0000 C   0  0
   31.9010   -4.9380    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 40  1  6
  2  4  1  0
  2 43  1  0
  3  5  1  0
  4  6  1  0
  4 39  1  6
  5  6  1  0
  5 41  1  6
  6 38  1  1
  7  8  1  0
  7  9  1  0
  7 38  1  1
  8 10  1  0
  8 37  1  6
  9 11  1  0
 10 12  1  0
 10 22  1  1
 11 12  1  0
 11 35  1  1
 12 34  1  1
 30 13  1  1
 14 15  1  0
 14 16  1  0
 14 20  1  6
 14 22  1  1
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 21  1  1
 18 19  1  0
 18 29  1  0
 19 25  1  6
 20 23  2  0
 20 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 33  1  1
 30 31  1  0
 31 32  1  0
 35 36  1  0
 40 44  1  0
 41 42  1  0
 45 44  1  6
 45 46  1  0
 45 63  1  0
 46 47  1  0
 46 62  1  1
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  END
> <Synonyms>
Ganglioside GM3 (d18:1/25:0)

> <Source_Id>
HMDB04852

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM3 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCC
CCCC

> <MMDid>
13066

> <Molecular_Formula>
C66H122N2O21

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1278.854013

$$$$

  SciTegic01210910592D

101105  0  0  1  0            999 V2000
    4.1600   -7.1850    0.0000 O   0  0
    8.1090   -6.0410    0.0000 C   0  0  1  0  0  0
    7.3950   -5.6290    0.0000 C   0  0
    8.1090   -6.8660    0.0000 O   0  0
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    5.2520   -8.5160    0.0000 C   0  0  1  0  0  0
    6.6800   -8.5160    0.0000 O   0  0
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    7.3950   -9.7540    0.0000 C   0  0
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    9.5380   -6.0410    0.0000 C   0  0
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   10.2530   -4.8040    0.0000 C   0  0  1  0  0  0
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   11.6820   -2.3290    0.0000 C   0  0
   12.3960   -1.9160    0.0000 C   0  0
   12.3960   -1.0910    0.0000 C   0  0
   13.1110   -0.6790    0.0000 C   0  0
   13.1110    0.1460    0.0000 C   0  0
   13.8250    0.5590    0.0000 C   0  0
   13.8250    1.3840    0.0000 C   0  0
   14.5400    1.7960    0.0000 C   0  0
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   15.2540    3.0340    0.0000 C   0  0
   15.2540    3.8590    0.0000 C   0  0
    9.5380   -4.3910    0.0000 O   0  0
   10.9670   -6.0410    0.0000 N   0  0
   11.6820   -5.6290    0.0000 C   0  0
   11.6820   -4.8040    0.0000 O   0  0
   12.3960   -6.0410    0.0000 C   0  0
   13.1110   -5.6290    0.0000 C   0  0
   13.8250   -6.0410    0.0000 C   0  0
   14.5400   -5.6290    0.0000 C   0  0
   15.2540   -6.0410    0.0000 C   0  0
   15.9690   -5.6290    0.0000 C   0  0
   16.6830   -6.0410    0.0000 C   0  0
   17.3980   -5.6290    0.0000 C   0  0
   18.1120   -6.0410    0.0000 C   0  0
   18.8260   -5.6290    0.0000 C   0  0
    6.6800  -10.9910    0.0000 C   0  0  1  0  0  0
    6.6800  -11.8160    0.0000 C   0  0  1  0  0  0
    7.3950  -10.5790    0.0000 O   0  0
    7.3950  -12.2290    0.0000 C   0  0  2  0  0  0
    8.1090  -10.9910    0.0000 C   0  0  1  0  0  0
    8.1090  -11.8160    0.0000 C   0  0  2  0  0  0
    7.3950  -13.0540    0.0000 O   0  0
    8.8240  -12.2290    0.0000 O   0  0
    8.8240  -10.5790    0.0000 C   0  0
    8.8240   -9.7540    0.0000 O   0  0
    5.9660  -12.2290    0.0000 N   0  0
    5.9660  -13.0540    0.0000 C   0  0
    6.6800  -13.4660    0.0000 O   0  0
    5.2520  -13.4660    0.0000 C   0  0
    3.8230   -9.3410    0.0000 C   0  0  2  0  0  0
    3.7730   -7.9130    0.0000 C   0  0  2  0  0  0
    2.9480   -7.9420    0.0000 C   0  0  2  0  0  0
    4.2100   -8.6130    0.0000 C   0  0
    2.5610   -8.6700    0.0000 C   0  0
    2.9980   -9.3700    0.0000 O   0  0
    8.1090  -13.4660    0.0000 C   0  0  1  0  0  0
    8.1090  -14.2910    0.0000 C   0  0  1  0  0  0
    8.8240  -13.0540    0.0000 O   0  0
    8.8240  -14.7040    0.0000 C   0  0  2  0  0  0
    9.5380  -13.4660    0.0000 C   0  0  1  0  0  0
    9.5380  -14.2910    0.0000 C   0  0  2  0  0  0
    8.8240  -15.5290    0.0000 O   0  0
   10.2530  -14.7040    0.0000 O   0  0
   10.2530  -13.0540    0.0000 C   0  0
   10.9670  -13.4660    0.0000 O   0  0
    7.3950  -14.7040    0.0000 O   0  0
    3.8800  -10.1640    0.0000 C   0  0
    4.6220  -10.5260    0.0000 O   0  0
    3.1960  -10.6250    0.0000 O   0  0
    1.7360   -8.6990    0.0000 C   0  0  2  0  0  0
    1.3490   -9.4280    0.0000 C   0  0  2  0  0  0
    0.5250   -9.4560    0.0000 C   0  0
    0.1370  -10.1850    0.0000 O   0  0
    1.2990   -7.9990    0.0000 O   0  0
    1.7860  -10.1270    0.0000 O   0  0
    2.5110   -7.2420    0.0000 N   0  0
    2.8980   -6.5140    0.0000 C   0  0
    3.7230   -6.4850    0.0000 O   0  0
    2.4610   -5.8140    0.0000 C   0  0
   19.5410   -6.0410    0.0000 C   0  0
   15.9690    4.2710    0.0000 C   0  0
 71  1  1  1
  2  3  1  0
  2  4  1  0
  2 21  1  6
  3  5  1  0
  3 24  1  0
  4  6  1  0
  5  7  1  0
  5 20  1  6
  6  7  1  0
  6 22  1  6
  7 19  1  1
  8  9  1  0
  8 10  1  0
  8 19  1  6
  9 11  1  0
  9 18  1  1
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 16  1  6
 13 15  1  6
 70 14  1  1
 56 15  1  6
 16 17  1  0
 21 25  1  0
 22 23  1  0
 26 25  1  1
 26 27  1  0
 26 43  1  0
 27 28  1  0
 27 42  1  6
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41101  1  0
 43 44  1  0
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 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
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 52 53  1  0
 53 54  1  0
 54 55  1  0
 55100  1  0
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 59 61  1  0
 59 62  1  6
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 60 64  1  6
 61 63  1  6
 76 62  1  6
 64 65  1  0
 66 67  1  0
 67 68  2  0
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 70 73  1  0
 70 75  1  0
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 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 96  1  6
 74 75  1  0
 74 90  1  0
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 77 79  1  0
 77 86  1  1
 78 80  1  0
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 80 81  1  0
 80 84  1  6
 81 83  1  6
 84 85  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 90 94  1  6
 91 92  1  0
 91 95  1  1
 92 93  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
M  END
> <Synonyms>
Ganglioside GM1 (18:1/12:0)

> <Source_Id>
HMDB04853

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H]
(NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13067

> <Molecular_Formula>
C67H119N3O31

> <H_Count>
119

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1461.782762

$$$$

  SciTegic01210910592D

107111  0  0  1  0            999 V2000
   17.6560   -5.6070    0.0000 C   0  0  2  0  0  0
   17.6700   -6.4320    0.0000 C   0  0  1  0  0  0
   17.1940   -6.8300    0.0000 C   0  0  1  0  0  0
   16.2410   -6.4560    0.0000 C   0  0  2  0  0  0
   16.2270   -5.6310    0.0000 C   0  0  1  0  0  0
   16.9350   -5.2060    0.0000 O   0  0
   13.6320   -4.8020    0.0000 C   0  0  2  0  0  0
   14.4480   -4.9240    0.0000 C   0  0  1  0  0  0
   14.7520   -5.6910    0.0000 C   0  0  1  0  0  0
   14.2380   -6.3370    0.0000 C   0  0  2  0  0  0
   13.4220   -6.2160    0.0000 C   0  0  1  0  0  0
   13.1190   -5.4480    0.0000 O   0  0
   13.6990   -8.0530    0.0000 C   0  0  2  0  0  0
   12.9610   -7.6850    0.0000 C   0  0  1  0  0  0
   12.3000   -8.3730    0.0000 C   0  0  1  0  0  0
   12.3240   -8.9650    0.0000 C   0  0  2  0  0  0
   13.0630   -9.3320    0.0000 C   0  0  1  0  0  0
   13.7500   -8.8760    0.0000 O   0  0
   10.8470   -8.2300    0.0000 C   0  0  1  0  0  0
   10.5060   -8.9810    0.0000 O   0  0
    9.6840   -9.0610    0.0000 C   0  0
    9.2050   -8.3900    0.0000 C   0  0  1  0  0  0
    9.5460   -7.6390    0.0000 C   0  0  2  0  0  0
   10.3670   -7.5590    0.0000 C   0  0
   13.9040  -11.3460    0.0000 C   0  0  2  0  0  0
   13.8530  -10.5230    0.0000 C   0  0  2  0  0  0
   14.5400  -10.0670    0.0000 C   0  0  1  0  0  0
   15.2790  -10.4340    0.0000 C   0  0  2  0  0  0
   15.3300  -11.2580    0.0000 C   0  0  1  0  0  0
   14.6430  -11.7140    0.0000 O   0  0
   18.3640   -5.1830    0.0000 C   0  0
   18.4440   -6.7160    0.0000 O   0  0
   17.3170   -7.6460    0.0000 O   0  0
   15.4830   -5.2220    0.0000 O   0  0
   14.8060   -4.1200    0.0000 O   0  0
   13.1220   -4.0850    0.0000 C   0  0
   12.8140   -6.8260    0.0000 O   0  0
   11.7160   -7.7760    0.0000 O   0  0
   11.5360   -8.6830    0.0000 C   0  0
    9.6110   -9.9660    0.0000 C   0  0  2  0  0  0
    8.3120   -8.4050    0.0000 N   0  0
   13.0550  -10.2040    0.0000 O   0  0
   14.5640   -8.0230    0.0000 C   0  0
   16.1030  -11.6410    0.0000 O   0  0
   13.3220  -12.0020    0.0000 C   0  0
   14.9930   -9.3530    0.0000 O   0  0
   16.0710  -10.0780    0.0000 O   0  0
   11.4620   -9.4020    0.0000 O   0  0
    9.1830   -6.8430    0.0000 O   0  0
   14.9150   -6.8620    0.0000 N   0  0
   15.5330   -6.8800    0.0000 O   0  0
   15.2770   -8.4960    0.0000 O   0  0
   12.9040  -12.7580    0.0000 O   0  0
   11.1870   -7.7880    0.0000 O   0  0
   11.9990   -9.5410    0.0000 O   0  0
    7.4510   -8.6040    0.0000 C   0  0
    7.0560   -9.3800    0.0000 C   0  0
    6.6540   -8.2560    0.0000 O   0  0
    8.9670  -10.5650    0.0000 C   0  0  2  0  0  0
    8.6910  -11.3850    0.0000 C   0  0
    8.4110  -12.1740    0.0000 O   0  0
   10.1820  -10.6320    0.0000 O   0  0
   15.5740   -7.4210    0.0000 C   0  0
   16.3110   -7.5240    0.0000 C   0  0
   16.3510   -7.8150    0.0000 O   0  0
   18.3500   -4.3580    0.0000 O   0  0
   12.5010   -3.4820    0.0000 O   0  0
    8.1750  -10.2100    0.0000 O   0  0
   16.8960  -11.2990    0.0000 C   0  0
   17.6250  -11.7580    0.0000 C   0  0  2  0  0  0
   17.4720  -12.6200    0.0000 C   0  0  2  0  0  0
   18.1610  -13.1530    0.0000 C   0  0
   18.7860  -13.7590    0.0000 C   0  0
   18.5830  -14.5930    0.0000 C   0  0
   17.8750  -15.0250    0.0000 C   0  0
   17.1170  -15.3650    0.0000 C   0  0
   17.0640  -16.1870    0.0000 C   0  0
   16.3300  -16.5540    0.0000 C   0  0
   16.2520  -17.3770    0.0000 C   0  0
   15.6460  -17.9340    0.0000 C   0  0
   15.7100  -18.7540    0.0000 C   0  0
   15.1220  -19.3400    0.0000 C   0  0
   14.9020  -20.1380    0.0000 C   0  0
   14.5300  -20.8800    0.0000 C   0  0
   14.1180  -21.6010    0.0000 C   0  0
   13.5770  -22.2290    0.0000 C   0  0
   18.2960  -11.1970    0.0000 N   0  0
   19.1350  -11.2340    0.0000 C   0  0
   19.6010  -10.5450    0.0000 C   0  0
   20.4340  -10.5260    0.0000 C   0  0
   21.2560  -10.6440    0.0000 C   0  0
   21.8600  -11.2490    0.0000 C   0  0
   22.5990  -10.8730    0.0000 C   0  0
   23.3580  -11.2080    0.0000 C   0  0
   24.1790  -11.2990    0.0000 C   0  0
   24.9780  -11.5130    0.0000 C   0  0
   25.6400  -10.9990    0.0000 C   0  0
   25.7610  -10.1780    0.0000 C   0  0
   25.8600   -9.3540    0.0000 C   0  0
   25.9540   -8.5270    0.0000 C   0  0
   26.4660   -7.8680    0.0000 C   0  0
   26.7790   -7.1010    0.0000 C   0  0
   27.1550   -6.3610    0.0000 C   0  0
   27.5630   -5.6350    0.0000 C   0  0
   28.0930   -5.0000    0.0000 C   0  0
   19.5550  -11.9880    0.0000 O   0  0
   16.7420  -13.0960    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 31  1  6
  2  3  1  0
  2 32  1  6
  3  4  1  0
  3 33  1  6
  4  5  1  0
  4 51  1  1
  5  6  1  0
  5 34  1  6
  7  8  1  0
  7 12  1  0
  7 36  1  6
  8  9  1  0
  8 35  1  6
  9 10  1  0
  9 34  1  6
 10 11  1  0
 10 50  1  1
 11 12  1  0
 11 37  1  6
 13 14  1  0
 13 18  1  0
 13 43  1  1
 14 15  1  0
 14 37  1  1
 15 16  1  0
 15 38  1  1
 16 17  1  0
 16 48  1  6
 17 18  1  0
 17 42  1  1
 19 20  1  0
 19 24  1  0
 19 38  1  1
 19 39  1  6
 20 21  1  0
 21 22  1  0
 21 40  1  0
 22 23  1  0
 22 41  1  6
 23 24  1  0
 23 49  1  1
 25 26  1  0
 25 30  1  0
 25 45  1  6
 26 27  1  0
 26 42  1  1
 27 28  1  0
 27 46  1  6
 28 29  1  0
 28 47  1  1
 29 30  1  0
 29 44  1  6
 31 66  1  0
 36 67  1  0
 39 54  2  0
 39 55  1  0
 40 59  1  0
 40 62  1  1
 41 56  1  0
 43 52  1  0
 44 69  1  0
 45 53  1  0
 50 63  1  0
 56 57  1  0
 56 58  2  0
 59 60  1  0
 59 68  1  6
 60 61  1  0
 63 64  1  0
 63 65  2  0
 69 70  1  0
 70 71  1  0
 70 87  1  1
 71 72  1  0
 71107  1  6
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 87 88  1  0
 88 89  1  0
 88106  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
M  END
> <Synonyms>
Ganglioside GM1 (18:1/9Z-18:1)

> <Source_Id>
HMDB04854

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H]
(NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13068

> <Molecular_Formula>
C73H129N3O31

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1543.861012

$$$$

  SciTegic01210910592D

105109  0  0  1  0            999 V2000
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   10.6550   -9.1260    0.0000 C   0  0  1  0  0  0
    9.9400   -8.7130    0.0000 C   0  0
   10.6550   -9.9510    0.0000 O   0  0
    9.2260   -9.1260    0.0000 C   0  0  2  0  0  0
    9.9400  -10.3630    0.0000 C   0  0  1  0  0  0
    9.2260   -9.9510    0.0000 C   0  0  1  0  0  0
    8.5110  -11.1880    0.0000 C   0  0  1  0  0  0
    7.7970  -11.6010    0.0000 C   0  0  1  0  0  0
    9.2260  -11.6010    0.0000 O   0  0
    7.7970  -12.4260    0.0000 C   0  0  2  0  0  0
    9.2260  -12.4260    0.0000 C   0  0  1  0  0  0
    8.5110  -12.8380    0.0000 C   0  0  2  0  0  0
    7.0820  -12.8380    0.0000 O   0  0
    8.5110  -13.6630    0.0000 O   0  0
    9.9400  -12.8380    0.0000 C   0  0
   10.6550  -12.4260    0.0000 O   0  0
    7.0820  -11.1880    0.0000 O   0  0
    8.5110  -10.3630    0.0000 O   0  0
    8.5110   -8.7130    0.0000 O   0  0
   11.3690   -8.7130    0.0000 O   0  0
    9.9400  -11.1880    0.0000 C   0  0
   10.6550  -11.6010    0.0000 O   0  0
    9.9400   -7.8880    0.0000 O   0  0
   12.0840   -9.1260    0.0000 C   0  0
   12.7980   -8.7130    0.0000 C   0  0  1  0  0  0
   12.7980   -7.8880    0.0000 C   0  0  1  0  0  0
   13.5130   -7.4760    0.0000 C   0  0
   13.5130   -6.6510    0.0000 C   0  0
   14.2270   -6.2380    0.0000 C   0  0
   14.2270   -5.4130    0.0000 C   0  0
   14.9420   -5.0010    0.0000 C   0  0
   14.9420   -4.1760    0.0000 C   0  0
   15.6560   -3.7630    0.0000 C   0  0
   15.6560   -2.9380    0.0000 C   0  0
   16.3700   -2.5260    0.0000 C   0  0
   16.3700   -1.7010    0.0000 C   0  0
   17.0850   -1.2880    0.0000 C   0  0
   17.0850   -0.4630    0.0000 C   0  0
   17.7990   -0.0510    0.0000 C   0  0
   17.7990    0.7740    0.0000 C   0  0
   12.0840   -7.4760    0.0000 O   0  0
   13.5130   -9.1260    0.0000 N   0  0
   14.2270   -8.7130    0.0000 C   0  0
   14.2270   -7.8880    0.0000 O   0  0
   14.9420   -9.1260    0.0000 C   0  0
   15.6560   -8.7130    0.0000 C   0  0
   16.3700   -9.1260    0.0000 C   0  0
   17.0850   -8.7130    0.0000 C   0  0
   17.7990   -9.1260    0.0000 C   0  0
   18.5140   -8.7130    0.0000 C   0  0
   19.2280   -9.1260    0.0000 C   0  0
   19.9430   -8.7130    0.0000 C   0  0
   20.6570   -9.1260    0.0000 C   0  0
   21.3720   -8.7130    0.0000 C   0  0
    9.2260  -14.0760    0.0000 C   0  0  1  0  0  0
    9.2260  -14.9010    0.0000 C   0  0  1  0  0  0
    9.9400  -13.6630    0.0000 O   0  0
    9.9400  -15.3130    0.0000 C   0  0  2  0  0  0
   10.6550  -14.0760    0.0000 C   0  0  1  0  0  0
   10.6550  -14.9010    0.0000 C   0  0  2  0  0  0
    9.9400  -16.1380    0.0000 O   0  0
   11.3690  -15.3130    0.0000 O   0  0
   11.3690  -13.6630    0.0000 C   0  0
   11.3690  -12.8380    0.0000 O   0  0
    8.5110  -15.3130    0.0000 N   0  0
    8.5110  -16.1380    0.0000 C   0  0
    9.2260  -16.5510    0.0000 O   0  0
    7.7970  -16.5510    0.0000 C   0  0
    6.3680  -12.4260    0.0000 C   0  0  2  0  0  0
    6.3180  -10.9980    0.0000 C   0  0  2  0  0  0
    5.4940  -11.0260    0.0000 C   0  0  2  0  0  0
    6.7550  -11.6970    0.0000 C   0  0
    5.1060  -11.7550    0.0000 C   0  0
    5.5430  -12.4550    0.0000 O   0  0
   10.6550  -16.5510    0.0000 C   0  0  1  0  0  0
   10.6550  -17.3760    0.0000 C   0  0  1  0  0  0
   11.3690  -16.1380    0.0000 O   0  0
   11.3690  -17.7880    0.0000 C   0  0  2  0  0  0
   12.0840  -16.5510    0.0000 C   0  0  1  0  0  0
   12.0840  -17.3760    0.0000 C   0  0  2  0  0  0
   11.3690  -18.6130    0.0000 O   0  0
   12.7980  -17.7880    0.0000 O   0  0
   12.7980  -16.1380    0.0000 C   0  0
   13.5130  -16.5510    0.0000 O   0  0
    9.9400  -17.7880    0.0000 O   0  0
    6.4250  -13.2490    0.0000 C   0  0
    7.1670  -13.6100    0.0000 O   0  0
    5.7420  -13.7100    0.0000 O   0  0
    4.2820  -11.7840    0.0000 C   0  0  2  0  0  0
    3.8940  -12.5120    0.0000 C   0  0  2  0  0  0
    3.0700  -12.5410    0.0000 C   0  0
    2.6830  -13.2690    0.0000 O   0  0
    3.8440  -11.0840    0.0000 O   0  0
    4.3320  -13.2120    0.0000 O   0  0
    5.0560  -10.3270    0.0000 N   0  0
    5.4440   -9.5980    0.0000 C   0  0
    6.2680   -9.5700    0.0000 O   0  0
    5.0060   -8.8990    0.0000 C   0  0
   22.0860   -9.1260    0.0000 C   0  0
   22.8010   -8.7130    0.0000 C   0  0
   18.5140    1.1870    0.0000 C   0  0
   23.5150   -9.1260    0.0000 C   0  0
   24.2300   -8.7130    0.0000 C   0  0
   24.9440   -9.1260    0.0000 C   0  0
 71  1  1  1
  2  3  1  0
  2  4  1  0
  2 21  1  6
  3  5  1  0
  3 24  1  0
  4  6  1  0
  5  7  1  0
  5 20  1  6
  6  7  1  0
  6 22  1  6
  7 19  1  1
  8  9  1  0
  8 10  1  0
  8 19  1  6
  9 11  1  0
  9 18  1  1
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 16  1  6
 13 15  1  6
 70 14  1  1
 56 15  1  6
 16 17  1  0
 21 25  1  0
 22 23  1  0
 26 25  1  1
 26 27  1  0
 26 43  1  0
 27 28  1  0
 27 42  1  6
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41102  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55100  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 57 66  1  1
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 61  1  0
 60 64  1  6
 61 63  1  6
 76 62  1  6
 64 65  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 70 73  1  0
 70 75  1  0
 70 87  1  6
 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 96  1  6
 74 75  1  0
 74 90  1  0
 76 77  1  0
 76 78  1  0
 77 79  1  0
 77 86  1  1
 78 80  1  0
 79 81  1  0
 79 82  1  6
 80 81  1  0
 80 84  1  6
 81 83  1  6
 84 85  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 90 94  1  6
 91 92  1  0
 91 95  1  1
 92 93  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101103  1  0
103104  1  0
104105  1  0
M  END
> <Synonyms>
Ganglioside GM1 (18:1/16:0)

> <Source_Id>
HMDB04855

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(=
O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13069

> <Molecular_Formula>
C71H127N3O31

> <H_Count>
127

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1517.845362

$$$$

  SciTegic01210910592D

107111  0  0  1  0            999 V2000
    7.1260  -10.0240    0.0000 O   0  0
   11.0760   -8.8800    0.0000 C   0  0  1  0  0  0
   10.3610   -8.4680    0.0000 C   0  0
   11.0760   -9.7060    0.0000 O   0  0
    9.6470   -8.8800    0.0000 C   0  0  2  0  0  0
   10.3610  -10.1180    0.0000 C   0  0  1  0  0  0
    9.6470   -9.7060    0.0000 C   0  0  1  0  0  0
    8.9320  -10.9430    0.0000 C   0  0  1  0  0  0
    8.2180  -11.3560    0.0000 C   0  0  1  0  0  0
    9.6470  -11.3560    0.0000 O   0  0
    8.2180  -12.1800    0.0000 C   0  0  2  0  0  0
    9.6470  -12.1800    0.0000 C   0  0  1  0  0  0
    8.9320  -12.5930    0.0000 C   0  0  2  0  0  0
    7.5030  -12.5930    0.0000 O   0  0
    8.9320  -13.4180    0.0000 O   0  0
   10.3610  -12.5930    0.0000 C   0  0
   11.0760  -12.1800    0.0000 O   0  0
    7.5030  -10.9430    0.0000 O   0  0
    8.9320  -10.1180    0.0000 O   0  0
    8.9320   -8.4680    0.0000 O   0  0
   11.7900   -8.4680    0.0000 O   0  0
   10.3610  -10.9430    0.0000 C   0  0
   11.0760  -11.3560    0.0000 O   0  0
   10.3610   -7.6430    0.0000 O   0  0
   12.5050   -8.8800    0.0000 C   0  0
   13.2190   -8.4680    0.0000 C   0  0  1  0  0  0
   13.2190   -7.6430    0.0000 C   0  0  1  0  0  0
   13.9340   -7.2300    0.0000 C   0  0
   13.9340   -6.4060    0.0000 C   0  0
   14.6480   -5.9930    0.0000 C   0  0
   14.6480   -5.1680    0.0000 C   0  0
   15.3620   -4.7560    0.0000 C   0  0
   15.3620   -3.9300    0.0000 C   0  0
   16.0770   -3.5180    0.0000 C   0  0
   16.0770   -2.6930    0.0000 C   0  0
   16.7910   -2.2800    0.0000 C   0  0
   16.7910   -1.4560    0.0000 C   0  0
   17.5060   -1.0430    0.0000 C   0  0
   17.5060   -0.2180    0.0000 C   0  0
   18.2200    0.1940    0.0000 C   0  0
   18.2200    1.0200    0.0000 C   0  0
   12.5050   -7.2300    0.0000 O   0  0
   13.9340   -8.8800    0.0000 N   0  0
   14.6480   -8.4680    0.0000 C   0  0
   14.6480   -7.6430    0.0000 O   0  0
   15.3620   -8.8800    0.0000 C   0  0
   16.0770   -8.4680    0.0000 C   0  0
   16.7910   -8.8800    0.0000 C   0  0
   17.5060   -8.4680    0.0000 C   0  0
   18.2200   -8.8800    0.0000 C   0  0
   18.9350   -8.4680    0.0000 C   0  0
   19.6490   -8.8800    0.0000 C   0  0
   20.3640   -8.4680    0.0000 C   0  0
   21.0780   -8.8800    0.0000 C   0  0
   21.7930   -8.4680    0.0000 C   0  0
    9.6470  -13.8300    0.0000 C   0  0  1  0  0  0
    9.6470  -14.6560    0.0000 C   0  0  1  0  0  0
   10.3610  -13.4180    0.0000 O   0  0
   10.3610  -15.0680    0.0000 C   0  0  2  0  0  0
   11.0760  -13.8300    0.0000 C   0  0  1  0  0  0
   11.0760  -14.6560    0.0000 C   0  0  2  0  0  0
   10.3610  -15.8930    0.0000 O   0  0
   11.7900  -15.0680    0.0000 O   0  0
   11.7900  -13.4180    0.0000 C   0  0
   11.7900  -12.5930    0.0000 O   0  0
    8.9320  -15.0680    0.0000 N   0  0
    8.9320  -15.8930    0.0000 C   0  0
    9.6470  -16.3050    0.0000 O   0  0
    8.2180  -16.3050    0.0000 C   0  0
    6.7890  -12.1800    0.0000 C   0  0  2  0  0  0
    6.7390  -10.7520    0.0000 C   0  0  2  0  0  0
    5.9140  -10.7810    0.0000 C   0  0  2  0  0  0
    7.1760  -11.4520    0.0000 C   0  0
    5.5270  -11.5100    0.0000 C   0  0
    5.9640  -12.2090    0.0000 O   0  0
   11.0760  -16.3050    0.0000 C   0  0  1  0  0  0
   11.0760  -17.1300    0.0000 C   0  0  1  0  0  0
   11.7900  -15.8930    0.0000 O   0  0
   11.7900  -17.5430    0.0000 C   0  0  2  0  0  0
   12.5050  -16.3050    0.0000 C   0  0  1  0  0  0
   12.5050  -17.1300    0.0000 C   0  0  2  0  0  0
   11.7900  -18.3680    0.0000 O   0  0
   13.2190  -17.5430    0.0000 O   0  0
   13.2190  -15.8930    0.0000 C   0  0
   13.9340  -16.3050    0.0000 O   0  0
   10.3610  -17.5430    0.0000 O   0  0
    6.8460  -13.0040    0.0000 C   0  0
    7.5880  -13.3650    0.0000 O   0  0
    6.1620  -13.4650    0.0000 O   0  0
    4.7030  -11.5380    0.0000 C   0  0  2  0  0  0
    4.3150  -12.2670    0.0000 C   0  0  2  0  0  0
    3.4910  -12.2960    0.0000 C   0  0
    3.1040  -13.0240    0.0000 O   0  0
    4.2660  -10.8390    0.0000 O   0  0
    4.7520  -12.9660    0.0000 O   0  0
    5.4770  -10.0820    0.0000 N   0  0
    5.8650   -9.3530    0.0000 C   0  0
    6.6890   -9.3240    0.0000 O   0  0
    5.4270   -8.6540    0.0000 C   0  0
   22.5070   -8.8800    0.0000 C   0  0
   23.2220   -8.4680    0.0000 C   0  0
   18.9350    1.4320    0.0000 C   0  0
   23.9360   -8.8800    0.0000 C   0  0
   24.6510   -8.4680    0.0000 C   0  0
   25.3650   -8.8800    0.0000 C   0  0
   26.0800   -8.4680    0.0000 C   0  0
   26.7940   -8.8800    0.0000 C   0  0
 71  1  1  1
  2  3  1  0
  2  4  1  0
  2 21  1  6
  3  5  1  0
  3 24  1  0
  4  6  1  0
  5  7  1  0
  5 20  1  6
  6  7  1  0
  6 22  1  6
  7 19  1  1
  8  9  1  0
  8 10  1  0
  8 19  1  6
  9 11  1  0
  9 18  1  1
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 16  1  6
 13 15  1  6
 70 14  1  1
 56 15  1  6
 16 17  1  0
 21 25  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 26 43  1  1
 27 28  1  0
 27 42  1  6
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41102  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55100  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 57 66  1  1
 58 60  1  0
 59 61  1  0
 59 62  1  6
 60 61  1  0
 60 64  1  6
 61 63  1  6
 76 62  1  6
 64 65  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 70 73  1  0
 70 75  1  0
 70 87  1  6
 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 96  1  6
 74 75  1  0
 74 90  1  0
 76 77  1  0
 76 78  1  0
 77 79  1  0
 77 86  1  1
 78 80  1  0
 79 81  1  0
 79 82  1  6
 80 81  1  0
 80 84  1  6
 81 83  1  6
 84 85  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 90 94  1  6
 91 92  1  0
 91 95  1  1
 92 93  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
M  END
> <Synonyms>
Ganglioside GM1 (18:1/18:0)

> <Source_Id>
HMDB04856

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC
(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13070

> <Molecular_Formula>
C73H131N3O31

> <H_Count>
131

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1545.876662

$$$$

  SciTegic01210910592D

109113  0  0  1  0            999 V2000
    4.7830   -7.8840    0.0000 O   0  0
    8.7330   -6.7400    0.0000 C   0  0  1  0  0  0
    8.0180   -6.3280    0.0000 C   0  0
    8.7330   -7.5660    0.0000 O   0  0
    7.3040   -6.7400    0.0000 C   0  0  2  0  0  0
    8.0180   -7.9780    0.0000 C   0  0  1  0  0  0
    7.3040   -7.5660    0.0000 C   0  0  1  0  0  0
    6.5890   -8.8030    0.0000 C   0  0  1  0  0  0
    5.8750   -9.2160    0.0000 C   0  0  1  0  0  0
    7.3040   -9.2160    0.0000 O   0  0
    5.8750  -10.0400    0.0000 C   0  0  2  0  0  0
    7.3040  -10.0400    0.0000 C   0  0  1  0  0  0
    6.5890  -10.4530    0.0000 C   0  0  2  0  0  0
    5.1600  -10.4530    0.0000 O   0  0
    6.5890  -11.2780    0.0000 O   0  0
    8.0180  -10.4530    0.0000 C   0  0
    8.7330  -10.0400    0.0000 O   0  0
    5.1600   -8.8030    0.0000 O   0  0
    6.5890   -7.9780    0.0000 O   0  0
    6.5890   -6.3280    0.0000 O   0  0
    9.4470   -6.3280    0.0000 O   0  0
    8.0180   -8.8030    0.0000 C   0  0
    8.7330   -9.2160    0.0000 O   0  0
    8.0180   -5.5030    0.0000 O   0  0
   10.1620   -6.7400    0.0000 C   0  0
   10.8760   -6.3280    0.0000 C   0  0  1  0  0  0
   10.8760   -5.5030    0.0000 C   0  0  1  0  0  0
   11.5910   -5.0900    0.0000 C   0  0
   11.5910   -4.2660    0.0000 C   0  0
   12.3050   -3.8530    0.0000 C   0  0
   12.3050   -3.0280    0.0000 C   0  0
   13.0200   -2.6160    0.0000 C   0  0
   13.0200   -1.7900    0.0000 C   0  0
   13.7340   -1.3780    0.0000 C   0  0
   13.7340   -0.5530    0.0000 C   0  0
   14.4480   -0.1400    0.0000 C   0  0
   14.4480    0.6840    0.0000 C   0  0
   15.1630    1.0970    0.0000 C   0  0
   15.1630    1.9220    0.0000 C   0  0
   15.8770    2.3340    0.0000 C   0  0
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   10.1620   -5.0900    0.0000 O   0  0
   11.5910   -6.7400    0.0000 N   0  0
   12.3050   -6.3280    0.0000 C   0  0
   12.3050   -5.5030    0.0000 O   0  0
   13.0200   -6.7400    0.0000 C   0  0
   13.7340   -6.3280    0.0000 C   0  0
   14.4480   -6.7400    0.0000 C   0  0
   15.1630   -6.3280    0.0000 C   0  0
   15.8770   -6.7400    0.0000 C   0  0
   16.5920   -6.3280    0.0000 C   0  0
   17.3060   -6.7400    0.0000 C   0  0
   18.0210   -6.3280    0.0000 C   0  0
   18.7350   -6.7400    0.0000 C   0  0
   19.4500   -6.3280    0.0000 C   0  0
    7.3040  -11.6900    0.0000 C   0  0  1  0  0  0
    7.3040  -12.5160    0.0000 C   0  0  1  0  0  0
    8.0180  -11.2780    0.0000 O   0  0
    8.0180  -12.9280    0.0000 C   0  0  2  0  0  0
    8.7330  -11.6900    0.0000 C   0  0  1  0  0  0
    8.7330  -12.5160    0.0000 C   0  0  2  0  0  0
    8.0180  -13.7530    0.0000 O   0  0
    9.4470  -12.9280    0.0000 O   0  0
    9.4470  -11.2780    0.0000 C   0  0
    9.4470  -10.4530    0.0000 O   0  0
    6.5890  -12.9280    0.0000 N   0  0
    6.5890  -13.7530    0.0000 C   0  0
    7.3040  -14.1660    0.0000 O   0  0
    5.8750  -14.1660    0.0000 C   0  0
    4.4460  -10.0400    0.0000 C   0  0  2  0  0  0
    4.3960   -8.6120    0.0000 C   0  0  2  0  0  0
    3.5720   -8.6410    0.0000 C   0  0  2  0  0  0
    4.8330   -9.3120    0.0000 C   0  0
    3.1840   -9.3700    0.0000 C   0  0
    3.6210  -10.0690    0.0000 O   0  0
    8.7330  -14.1660    0.0000 C   0  0  1  0  0  0
    8.7330  -14.9900    0.0000 C   0  0  1  0  0  0
    9.4470  -13.7530    0.0000 O   0  0
    9.4470  -15.4030    0.0000 C   0  0  2  0  0  0
   10.1620  -14.1660    0.0000 C   0  0  1  0  0  0
   10.1620  -14.9900    0.0000 C   0  0  2  0  0  0
    9.4470  -16.2280    0.0000 O   0  0
   10.8760  -15.4030    0.0000 O   0  0
   10.8760  -13.7530    0.0000 C   0  0
   11.5910  -14.1660    0.0000 O   0  0
    8.0180  -15.4030    0.0000 O   0  0
    4.5040  -10.8640    0.0000 C   0  0
    5.2450  -11.2250    0.0000 O   0  0
    3.8200  -11.3250    0.0000 O   0  0
    2.3600   -9.3980    0.0000 C   0  0  2  0  0  0
    1.9720  -10.1270    0.0000 C   0  0  2  0  0  0
    1.1480  -10.1560    0.0000 C   0  0
    0.7610  -10.8840    0.0000 O   0  0
    1.9220   -8.6990    0.0000 O   0  0
    2.4100  -10.8260    0.0000 O   0  0
    3.1340   -7.9420    0.0000 N   0  0
    3.5220   -7.2130    0.0000 C   0  0
    4.3460   -7.1840    0.0000 O   0  0
    3.0840   -6.5140    0.0000 C   0  0
   20.1640   -6.7400    0.0000 C   0  0
   20.8790   -6.3280    0.0000 C   0  0
   16.5920    3.5720    0.0000 C   0  0
   21.5930   -6.7400    0.0000 C   0  0
   22.3080   -6.3280    0.0000 C   0  0
   23.0220   -6.7400    0.0000 C   0  0
   23.7370   -6.3280    0.0000 C   0  0
   24.4510   -6.7400    0.0000 C   0  0
   25.1660   -6.3280    0.0000 C   0  0
   25.8800   -6.7400    0.0000 C   0  0
 71  1  1  1
  2  3  1  0
  2  4  1  0
  2 21  1  6
  3  5  1  0
  3 24  1  0
  4  6  1  0
  5  7  1  0
  5 20  1  6
  6  7  1  0
  6 22  1  6
  7 19  1  1
  8  9  1  0
  8 10  1  0
  8 19  1  6
  9 11  1  0
  9 18  1  1
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 16  1  6
 13 15  1  6
 70 14  1  1
 56 15  1  6
 16 17  1  0
 21 25  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 26 43  1  1
 27 28  1  0
 27 42  1  6
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  1  0
 40 41  1  0
 41102  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
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 50 51  1  0
 51 52  1  0
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 55100  1  0
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 70 75  1  0
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 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 96  1  6
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 76 77  1  0
 76 78  1  0
 77 79  1  0
 77 86  1  1
 78 80  1  0
 79 81  1  0
 79 82  1  6
 80 81  1  0
 80 84  1  6
 81 83  1  6
 84 85  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 90 94  1  6
 91 92  1  0
 91 95  1  1
 92 93  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
M  END
> <Synonyms>
Ganglioside GM1 (18:1/20:0)

> <Source_Id>
HMDB04857

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H](
NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13071

> <Molecular_Formula>
C75H135N3O31

> <H_Count>
135

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
75

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1573.907962

$$$$

  SciTegic01210910592D

111115  0  0  1  0            999 V2000
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    6.2860  -11.7300    0.0000 C   0  0
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   10.9000  -16.1710    0.0000 O   0  0
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   11.6150  -16.5840    0.0000 C   0  0  1  0  0  0
   11.6150  -17.4080    0.0000 C   0  0  2  0  0  0
   10.9000  -18.6460    0.0000 O   0  0
   12.3290  -17.8210    0.0000 O   0  0
   12.3290  -16.1710    0.0000 C   0  0
   13.0440  -16.5840    0.0000 O   0  0
    9.4710  -17.8210    0.0000 O   0  0
    5.9570  -13.2820    0.0000 C   0  0
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    4.5380   -8.9320    0.0000 C   0  0
   21.6170   -9.1580    0.0000 C   0  0
   22.3320   -8.7460    0.0000 C   0  0
   18.0450    1.1540    0.0000 C   0  0
   23.0460   -9.1580    0.0000 C   0  0
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   24.4750   -9.1580    0.0000 C   0  0
   25.1900   -8.7460    0.0000 C   0  0
   25.9040   -9.1580    0.0000 C   0  0
   26.6190   -8.7460    0.0000 C   0  0
   27.3330   -9.1580    0.0000 C   0  0
   28.0480   -8.7460    0.0000 C   0  0
   28.7620   -9.1580    0.0000 C   0  0
 71  1  1  1
  2  3  1  0
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  3  5  1  0
  3 24  1  0
  4  6  1  0
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  6 22  1  6
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100101  1  0
101103  1  0
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104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
M  END
> <Synonyms>
Ganglioside GM1 (18:1/22:0)

> <Source_Id>
HMDB04858

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H
](NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13072

> <Molecular_Formula>
C77H139N3O31

> <H_Count>
139

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1601.939262

$$$$

  SciTegic01210910592D

113117  0  0  1  0            999 V2000
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   11.1410   -8.1420    0.0000 C   0  0  1  0  0  0
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    8.5640   -4.5650    0.0000 O   0  0
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   23.2870  -11.0290    0.0000 C   0  0
 72  1  1  1
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  3  5  1  0
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111112  1  0
M  END
> <Synonyms>
Ganglioside GM1 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04859

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H]
(NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13073

> <Molecular_Formula>
C79H141N3O31

> <H_Count>
141

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1627.954912

$$$$

  SciTegic01210910592D

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 63108  1  0
 64 65  1  0
 64 66  1  0
 65 67  1  0
 65 74  1  1
 66 68  1  0
 67 69  1  0
 67 70  1  6
 68 69  1  0
 68 72  1  6
 69 71  1  6
 84 70  1  6
 72 73  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 78 81  1  0
 78 83  1  0
 78 95  1  6
 79 80  1  0
 79 81  1  0
 80 82  1  0
 80104  1  6
 82 83  1  0
 82 98  1  0
 84 85  1  0
 84 86  1  0
 85 87  1  0
 85 94  1  1
 86 88  1  0
 87 89  1  0
 87 90  1  6
 88 89  1  0
 88 92  1  6
 89 91  1  6
 92 93  1  0
 95 96  2  0
 95 97  1  0
 98 99  1  0
 98102  1  6
 99100  1  0
 99103  1  1
100101  1  0
104105  1  0
105106  2  0
105107  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
M  END
> <Synonyms>
Ganglioside GM1 (d18:1/26:1(17Z)))

> <Source_Id>
HMDB04860

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (d18:1/26:1(17Z)))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@@H]
(NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13074

> <Molecular_Formula>
C81H145N3O31

> <H_Count>
145

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1655.986212

$$$$

  SciTegic01210910592D

115119  0  0  1  0            999 V2000
    4.1410  -10.5780    0.0000 O   0  0
    8.0900   -9.4350    0.0000 C   0  0  1  0  0  0
    7.3760   -9.0220    0.0000 C   0  0
    8.0900  -10.2600    0.0000 O   0  0
    6.6610   -9.4350    0.0000 C   0  0  2  0  0  0
    7.3760  -10.6720    0.0000 C   0  0  1  0  0  0
    6.6610  -10.2600    0.0000 C   0  0  1  0  0  0
    5.9470  -11.4970    0.0000 C   0  0  1  0  0  0
    5.2320  -11.9100    0.0000 C   0  0  1  0  0  0
    6.6610  -11.9100    0.0000 O   0  0
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    4.5180  -13.1470    0.0000 O   0  0
    5.9470  -13.9720    0.0000 O   0  0
    7.3760  -13.1470    0.0000 C   0  0
    8.0900  -12.7350    0.0000 O   0  0
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    5.9470  -10.6720    0.0000 O   0  0
    5.9470   -9.0220    0.0000 O   0  0
    8.8050   -9.0220    0.0000 O   0  0
    7.3760  -11.4970    0.0000 C   0  0
    8.0900  -11.9100    0.0000 O   0  0
    7.3760   -8.1970    0.0000 O   0  0
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   10.2340   -9.0220    0.0000 C   0  0  1  0  0  0
   10.2340   -8.1970    0.0000 C   0  0  1  0  0  0
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   11.6630   -6.5470    0.0000 C   0  0
   11.6630   -5.7220    0.0000 C   0  0
   12.3770   -5.3100    0.0000 C   0  0
   12.3770   -4.4850    0.0000 C   0  0
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   13.0920   -3.2470    0.0000 C   0  0
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   13.8060   -2.0100    0.0000 C   0  0
   14.5210   -1.5970    0.0000 C   0  0
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   15.2350   -0.3600    0.0000 C   0  0
   15.2350    0.4650    0.0000 C   0  0
    9.5190   -7.7850    0.0000 O   0  0
   10.9480   -9.4350    0.0000 N   0  0
   11.6630   -9.0220    0.0000 C   0  0
   11.6630   -8.1970    0.0000 O   0  0
   12.3770   -9.4350    0.0000 C   0  0
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   13.8060   -9.4350    0.0000 C   0  0
   14.5210   -9.0220    0.0000 C   0  0
   15.2350   -9.4350    0.0000 C   0  0
   15.9500   -9.0220    0.0000 C   0  0
   16.6640   -9.4350    0.0000 C   0  0
   17.3780   -9.0220    0.0000 C   0  0
   18.0930   -9.4350    0.0000 C   0  0
   18.8070   -9.0220    0.0000 C   0  0
    6.6610  -14.3850    0.0000 C   0  0  1  0  0  0
    6.6610  -15.2100    0.0000 C   0  0  1  0  0  0
    7.3760  -13.9720    0.0000 O   0  0
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    8.0900  -14.3850    0.0000 C   0  0  1  0  0  0
    8.0900  -15.2100    0.0000 C   0  0  2  0  0  0
    7.3760  -16.4470    0.0000 O   0  0
    8.8050  -15.6220    0.0000 O   0  0
    8.8050  -13.9720    0.0000 C   0  0
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    5.9470  -15.6220    0.0000 N   0  0
    5.9470  -16.4470    0.0000 C   0  0
    6.6610  -16.8600    0.0000 O   0  0
    5.2320  -16.8600    0.0000 C   0  0
    3.8040  -12.7350    0.0000 C   0  0  2  0  0  0
    3.7540  -11.3070    0.0000 C   0  0  2  0  0  0
    2.9290  -11.3350    0.0000 C   0  0  2  0  0  0
    4.1910  -12.0060    0.0000 C   0  0
    2.5420  -12.0640    0.0000 C   0  0
    2.9790  -12.7640    0.0000 O   0  0
    8.0900  -16.8600    0.0000 C   0  0  1  0  0  0
    8.0900  -17.6850    0.0000 C   0  0  1  0  0  0
    8.8050  -16.4470    0.0000 O   0  0
    8.8050  -18.0970    0.0000 C   0  0  2  0  0  0
    9.5190  -16.8600    0.0000 C   0  0  1  0  0  0
    9.5190  -17.6850    0.0000 C   0  0  2  0  0  0
    8.8050  -18.9220    0.0000 O   0  0
   10.2340  -18.0970    0.0000 O   0  0
   10.2340  -16.4470    0.0000 C   0  0
   10.9480  -16.8600    0.0000 O   0  0
    7.3760  -18.0970    0.0000 O   0  0
    3.8610  -13.5580    0.0000 C   0  0
    4.6030  -13.9190    0.0000 O   0  0
    3.1770  -14.0190    0.0000 O   0  0
    1.7170  -12.0930    0.0000 C   0  0  2  0  0  0
    1.3300  -12.8210    0.0000 C   0  0  2  0  0  0
    0.5060  -12.8500    0.0000 C   0  0
    0.1180  -13.5780    0.0000 O   0  0
    1.2800  -11.3930    0.0000 O   0  0
    1.7670  -13.5210    0.0000 O   0  0
    2.4920  -10.6360    0.0000 N   0  0
    2.8790   -9.9070    0.0000 C   0  0
    3.7040   -9.8780    0.0000 O   0  0
    2.4420   -9.2080    0.0000 C   0  0
   19.5220   -9.4350    0.0000 C   0  0
   20.2360   -9.0220    0.0000 C   0  0
   15.9500    0.8780    0.0000 C   0  0
   20.9510   -9.4350    0.0000 C   0  0
   21.6650   -9.0220    0.0000 C   0  0
   22.3800   -9.4350    0.0000 C   0  0
   23.0940   -9.0220    0.0000 C   0  0
   23.8090   -9.4350    0.0000 C   0  0
   24.5230   -9.0220    0.0000 C   0  0
   25.2380   -9.4350    0.0000 C   0  0
   25.9520   -9.0220    0.0000 C   0  0
   26.6670   -9.4350    0.0000 C   0  0
   27.3810   -9.0220    0.0000 C   0  0
   28.0960   -9.4350    0.0000 C   0  0
   28.8100   -9.0220    0.0000 C   0  0
   29.5240   -9.4350    0.0000 C   0  0
 71  1  1  1
  2  3  1  0
  2  4  1  0
  2 21  1  6
  3  5  1  0
  3 24  1  0
  4  6  1  0
  5  7  1  0
  5 20  1  6
  6  7  1  0
  6 22  1  6
  7 19  1  1
  8  9  1  0
  8 10  1  0
  8 19  1  6
  9 11  1  0
  9 18  1  1
 10 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 16  1  6
 13 15  1  6
 70 14  1  1
 56 15  1  6
 16 17  1  0
 21 25  1  0
 22 23  1  0
 25 26  1  0
 26 27  1  0
 26 43  1  1
 27 28  1  0
 27 42  1  6
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41102  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55100  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 57 66  1  1
 58 60  1  0
 59 61  1  0
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 60 64  1  6
 61 63  1  6
 76 62  1  6
 64 65  1  0
 66 67  1  0
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 70 73  1  0
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 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 96  1  6
 74 75  1  0
 74 90  1  0
 76 77  1  0
 76 78  1  0
 77 79  1  0
 77 86  1  1
 78 80  1  0
 79 81  1  0
 79 82  1  6
 80 81  1  0
 80 84  1  6
 81 83  1  6
 84 85  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 90 94  1  6
 91 92  1  0
 91 95  1  1
 92 93  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
M  END
> <Synonyms>
Ganglioside GM1 (d18:1/26:0)

> <Source_Id>
HMDB04861

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[
C@@H](NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13075

> <Molecular_Formula>
C81H147N3O31

> <H_Count>
147

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1658.001862

$$$$

  SciTegic01210910592D

113117  0  0  1  0            999 V2000
    4.9600  -11.2130    0.0000 O   0  0
    8.9090  -10.0690    0.0000 C   0  0  1  0  0  0
    8.1950   -9.6570    0.0000 C   0  0
    8.9090  -10.8940    0.0000 O   0  0
    7.4800  -10.0690    0.0000 C   0  0  2  0  0  0
    8.1950  -11.3070    0.0000 C   0  0  1  0  0  0
    7.4800  -10.8940    0.0000 C   0  0  1  0  0  0
    6.7660  -12.1320    0.0000 C   0  0  1  0  0  0
    6.0520  -12.5440    0.0000 C   0  0  1  0  0  0
    7.4800  -12.5440    0.0000 O   0  0
    6.0520  -13.3690    0.0000 C   0  0  2  0  0  0
    7.4800  -13.3690    0.0000 C   0  0  1  0  0  0
    6.7660  -13.7820    0.0000 C   0  0  2  0  0  0
    5.3370  -13.7820    0.0000 O   0  0
    6.7660  -14.6070    0.0000 O   0  0
    8.1950  -13.7820    0.0000 C   0  0
    8.9090  -13.3690    0.0000 O   0  0
    5.3370  -12.1320    0.0000 O   0  0
    6.7660  -11.3070    0.0000 O   0  0
    6.7660   -9.6570    0.0000 O   0  0
    9.6240   -9.6570    0.0000 O   0  0
    8.1950  -12.1320    0.0000 C   0  0
    8.9090  -12.5440    0.0000 O   0  0
    8.1950   -8.8320    0.0000 O   0  0
   10.3380  -10.0690    0.0000 C   0  0
   11.0530   -9.6570    0.0000 C   0  0  1  0  0  0
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M  END
> <Synonyms>
Ganglioside GM1 (d18:1/24:0)

> <Source_Id>
HMDB04863

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C@
@H](NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13076

> <Molecular_Formula>
C79H143N3O31

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1629.970562

$$$$

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 92101  1  1
 93 95  1  0
 94 96  1  0
 94 97  1  6
 95 96  1  0
 95 99  1  6
 96 98  1  6
 99100  1  0
102103  2  0
102104  1  0
105106  1  0
105109  1  6
106107  1  0
106110  1  1
107108  1  0
111112  1  0
112113  2  0
112114  1  0
M  END
> <Synonyms>
Ganglioside GM1 (d18:1/25:0)

> <Source_Id>
HMDB04865

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM1 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]5(C[C@H](O)[C
@@H](NC(=O)C)C(O5)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13077

> <Molecular_Formula>
C80H145N3O31

> <H_Count>
145

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1643.986212

$$$$

  SciTegic01210910592D

 56 57  0  0  1  0            999 V2000
   10.1470  -11.0590    0.0000 C   0  0  1  0  0  0
    9.4320  -10.6460    0.0000 C   0  0
   10.1470  -11.8840    0.0000 O   0  0
    8.7180  -11.0590    0.0000 C   0  0  2  0  0  0
    9.4320  -12.2960    0.0000 C   0  0  1  0  0  0
    8.7180  -11.8840    0.0000 C   0  0  1  0  0  0
    8.0030  -13.1220    0.0000 C   0  0  1  0  0  0
    7.2890  -13.5340    0.0000 C   0  0  1  0  0  0
    8.7180  -13.5340    0.0000 O   0  0
    7.2890  -14.3590    0.0000 C   0  0  2  0  0  0
    8.7180  -14.3590    0.0000 C   0  0  1  0  0  0
    8.0030  -14.7720    0.0000 C   0  0  2  0  0  0
    6.5740  -14.7720    0.0000 O   0  0
    8.0030  -15.5960    0.0000 O   0  0
    9.4320  -14.7720    0.0000 C   0  0
    9.4320  -15.5960    0.0000 O   0  0
    6.5740  -13.1220    0.0000 O   0  0
    8.0030  -12.2960    0.0000 O   0  0
    8.0030  -10.6460    0.0000 O   0  0
   10.8610  -10.6460    0.0000 O   0  0
    9.4320  -13.1220    0.0000 C   0  0
   10.1470  -13.5340    0.0000 O   0  0
    9.4320   -9.8220    0.0000 O   0  0
   11.5760  -11.0590    0.0000 C   0  0
   12.2900  -10.6460    0.0000 C   0  0  1  0  0  0
   12.2900   -9.8220    0.0000 C   0  0  1  0  0  0
   13.0050   -9.4090    0.0000 C   0  0
   13.0050   -8.5840    0.0000 C   0  0
   13.7190   -8.1720    0.0000 C   0  0
   13.7190   -7.3460    0.0000 C   0  0
   14.4340   -6.9340    0.0000 C   0  0
   14.4340   -6.1090    0.0000 C   0  0
   15.1480   -5.6960    0.0000 C   0  0
   15.1480   -4.8720    0.0000 C   0  0
   15.8630   -4.4590    0.0000 C   0  0
   15.8630   -3.6340    0.0000 C   0  0
   16.5770   -3.2220    0.0000 C   0  0
   16.5770   -2.3960    0.0000 C   0  0
   17.2920   -1.9840    0.0000 C   0  0
   17.2920   -1.1590    0.0000 C   0  0
   11.5760   -9.4090    0.0000 O   0  0
   13.0050  -11.0590    0.0000 N   0  0
   13.7190  -10.6460    0.0000 C   0  0
   13.7190   -9.8220    0.0000 O   0  0
   14.4340  -11.0590    0.0000 C   0  0
   15.1480  -10.6460    0.0000 C   0  0
   15.8630  -11.0590    0.0000 C   0  0
   16.5770  -10.6460    0.0000 C   0  0
   17.2920  -11.0590    0.0000 C   0  0
   18.0060  -10.6460    0.0000 C   0  0
   18.7200  -11.0590    0.0000 C   0  0
   19.4350  -10.6460    0.0000 C   0  0
   18.0060   -0.7460    0.0000 C   0  0
   20.1490  -11.0590    0.0000 C   0  0
   20.8640  -10.6460    0.0000 C   0  0
   21.5780  -11.0590    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 53  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/12:0)

> <Source_Id>
HMDB04866

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13078

> <Molecular_Formula>
C42H79NO13

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.555144

$$$$

  SciTegic01210910592D

 60 61  0  0  1  0            999 V2000
   -6.4690    0.6160    0.0000 C   0  0  2  0  0  0
   -7.1830    1.0280    0.0000 C   0  0  1  0  0  0
   -7.1830    1.8530    0.0000 C   0  0  1  0  0  0
   -6.4690    2.2660    0.0000 C   0  0  2  0  0  0
   -5.7540    1.8530    0.0000 C   0  0  1  0  0  0
   -5.7540    1.0280    0.0000 O   0  0
   -4.3260    1.0280    0.0000 C   0  0  2  0  0  0
   -4.3260    1.8530    0.0000 C   0  0  2  0  0  0
   -3.6110    2.2660    0.0000 C   0  0  1  0  0  0
   -2.8960    1.8530    0.0000 C   0  0  2  0  0  0
   -2.8960    1.0280    0.0000 C   0  0  1  0  0  0
   -3.6110    0.6160    0.0000 O   0  0
   -2.1820    0.6160    0.0000 O   0  0
   -3.6110    3.0910    0.0000 O   0  0
   -5.0400    0.6160    0.0000 O   0  0
   -5.0400    2.2660    0.0000 O   0  0
   -6.4690   -0.2090    0.0000 O   0  0
   -7.8980    0.6160    0.0000 O   0  0
   -7.8980    2.2660    0.0000 O   0  0
   -6.4690    3.0910    0.0000 O   0  0
   -2.1820    2.2660    0.0000 O   0  0
   -1.4680    1.0280    0.0000 C   0  0
   -0.7530    0.6160    0.0000 C   0  0  1  0  0  0
   -0.7530   -0.2090    0.0000 C   0  0  1  0  0  0
   -0.0390   -0.6220    0.0000 C   0  0
   -0.0390   -1.4470    0.0000 C   0  0
    0.6760   -1.8590    0.0000 C   0  0
    0.6760   -2.6840    0.0000 C   0  0
   -0.0390   -3.0970    0.0000 C   0  0
   -0.0390   -3.9220    0.0000 C   0  0
   -0.7530   -4.3340    0.0000 C   0  0
   -0.7530   -5.1590    0.0000 C   0  0
   -1.4680   -5.5720    0.0000 C   0  0
   -1.4680   -6.3970    0.0000 C   0  0
   -2.1820   -6.8090    0.0000 C   0  0
   -2.1820   -7.6340    0.0000 C   0  0
   -2.8960   -8.0470    0.0000 C   0  0
   -2.8960   -8.8720    0.0000 C   0  0
   -3.6110   -9.2840    0.0000 C   0  0
   -0.0390    1.0280    0.0000 N   0  0
    0.6760    0.6160    0.0000 C   0  0
    1.3900    1.0280    0.0000 C   0  0
    2.1050    0.6160    0.0000 C   0  0
    2.8190    1.0280    0.0000 C   0  0
    3.5340    0.6160    0.0000 C   0  0
    4.2480    1.0280    0.0000 C   0  0
    4.9630    0.6160    0.0000 C   0  0
    5.6770    1.0280    0.0000 C   0  0
    6.3920    0.6160    0.0000 C   0  0
    6.3920   -0.2090    0.0000 C   0  0
    5.6770   -0.6220    0.0000 C   0  0
    4.9630   -0.2090    0.0000 C   0  0
    4.2480   -0.6220    0.0000 C   0  0
    3.5340   -0.2090    0.0000 C   0  0
    2.8190   -0.6220    0.0000 C   0  0
    2.1050   -0.2090    0.0000 C   0  0
    1.3900   -0.6220    0.0000 C   0  0
    1.3900   -1.4470    0.0000 C   0  0
    0.6760   -0.2090    0.0000 O   0  0
   -1.4680   -0.6220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 17  1  6
  2  3  1  0
  2 18  1  6
  3  4  1  0
  3 19  1  6
  4  5  1  0
  4 20  1  1
  5  6  1  0
  5 16  1  6
  7  8  1  0
  7 12  1  0
  7 15  1  6
  8  9  1  0
  8 16  1  1
  9 10  1  0
  9 14  1  6
 10 11  1  0
 10 21  1  1
 11 12  1  0
 11 13  1  6
 13 22  1  0
 23 22  1  6
 23 24  1  0
 23 40  1  0
 24 25  1  0
 24 60  1  1
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 41 59  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/9Z-18:1)

> <Source_Id>
HMDB04867

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13079

> <Molecular_Formula>
C46H85NO13

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.602094

$$$$

  SciTegic01210910592D

 60 61  0  0  1  0            999 V2000
  -11.4830    1.7380    0.0000 C   0  0
  -10.7690    1.3250    0.0000 C   0  0
  -10.0540    1.7380    0.0000 C   0  0
   -9.3400    1.3250    0.0000 C   0  0
   -8.6250    1.7380    0.0000 C   0  0
   -7.9110    1.3250    0.0000 C   0  0
   -7.1960    1.7380    0.0000 C   0  0
   -6.4820    1.3250    0.0000 C   0  0
   -5.7670    1.7380    0.0000 C   0  0
   -5.0530    1.3250    0.0000 C   0  0
   -4.3380    1.7380    0.0000 C   0  0
   -3.6240    1.3250    0.0000 C   0  0
   -2.9100    1.7380    0.0000 C   0  0
   -2.1950    1.3250    0.0000 C   0  0
   -1.4810    1.7380    0.0000 C   0  0
   -0.7660    1.3250    0.0000 C   0  0
   -0.7660    0.5000    0.0000 O   0  0
   -0.0520    1.7380    0.0000 N   0  0
    0.6630    1.3250    0.0000 C   0  0
    1.3770    1.7380    0.0000 C   0  0
    2.0920    1.3250    0.0000 O   0  0
    2.8060    1.7380    0.0000 C   0  0
    2.8060    2.5630    0.0000 O   0  0
    3.5210    2.9750    0.0000 C   0  0
    3.5210    3.8000    0.0000 C   0  0
    2.8060    4.2130    0.0000 O   0  0
    4.2350    2.5630    0.0000 C   0  0
    4.9500    2.9750    0.0000 O   0  0
    4.9500    3.8000    0.0000 C   0  0
    4.2350    4.2130    0.0000 O   0  0
    4.2350    5.0380    0.0000 C   0  0
    3.5210    5.4500    0.0000 C   0  0
    3.5210    6.2750    0.0000 O   0  0
    4.9500    5.4500    0.0000 C   0  0
    4.9500    6.2750    0.0000 O   0  0
    5.6640    5.0380    0.0000 C   0  0
    6.3790    5.4500    0.0000 O   0  0
    5.6640    4.2130    0.0000 C   0  0
    6.3790    3.8000    0.0000 O   0  0
    4.2350    1.7380    0.0000 C   0  0
    4.9500    1.3250    0.0000 O   0  0
    3.5210    1.3250    0.0000 C   0  0
    3.5210    0.5000    0.0000 O   0  0
    0.6630    0.5000    0.0000 C   0  0
    1.3770    0.0880    0.0000 O   0  0
   -0.0520    0.0880    0.0000 C   0  0
   -0.0520   -0.7370    0.0000 C   0  0
   -0.7660   -1.1500    0.0000 C   0  0
   -1.4810   -0.7370    0.0000 C   0  0
   -2.1950   -1.1500    0.0000 C   0  0
   -2.9100   -0.7370    0.0000 C   0  0
   -3.6240   -1.1500    0.0000 C   0  0
   -4.3380   -0.7370    0.0000 C   0  0
   -5.0530   -1.1500    0.0000 C   0  0
   -5.7670   -0.7370    0.0000 C   0  0
   -6.4820   -1.1500    0.0000 C   0  0
   -7.1960   -0.7370    0.0000 C   0  0
   -7.9110   -1.1500    0.0000 C   0  0
   -8.6250   -0.7370    0.0000 C   0  0
   -9.3400   -1.1500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 44  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 42  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 27 40  1  0
 28 29  1  0
 29 30  1  0
 29 38  1  0
 30 31  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/16:0)

> <Source_Id>
HMDB04868

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13080

> <Molecular_Formula>
C46H87NO13

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.617744

$$$$

  SciTegic01210910592D

 62 63  0  0  1  0            999 V2000
   11.6030  -11.9030    0.0000 C   0  0  1  0  0  0
   10.8890  -11.4900    0.0000 C   0  0
   11.6030  -12.7280    0.0000 O   0  0
   10.1740  -11.9030    0.0000 C   0  0  2  0  0  0
   10.8890  -13.1400    0.0000 C   0  0  1  0  0  0
   10.1740  -12.7280    0.0000 C   0  0  1  0  0  0
    9.4600  -13.9650    0.0000 C   0  0  1  0  0  0
    8.7460  -14.3780    0.0000 C   0  0  1  0  0  0
   10.1740  -14.3780    0.0000 O   0  0
    8.7460  -15.2030    0.0000 C   0  0  2  0  0  0
   10.1740  -15.2030    0.0000 C   0  0  1  0  0  0
    9.4600  -15.6150    0.0000 C   0  0  2  0  0  0
    8.0310  -15.6150    0.0000 O   0  0
    9.4600  -16.4400    0.0000 O   0  0
   10.8890  -15.6150    0.0000 C   0  0
   10.8890  -16.4400    0.0000 O   0  0
    8.0310  -13.9650    0.0000 O   0  0
    9.4600  -13.1400    0.0000 O   0  0
    9.4600  -11.4900    0.0000 O   0  0
   12.3180  -11.4900    0.0000 O   0  0
   10.8890  -13.9650    0.0000 C   0  0
   11.6030  -14.3780    0.0000 O   0  0
   10.8890  -10.6650    0.0000 O   0  0
   13.0320  -11.9030    0.0000 C   0  0
   13.7470  -11.4900    0.0000 C   0  0  1  0  0  0
   13.7470  -10.6650    0.0000 C   0  0  1  0  0  0
   14.4610  -10.2530    0.0000 C   0  0
   14.4610   -9.4280    0.0000 C   0  0
   15.1760   -9.0150    0.0000 C   0  0
   15.1760   -8.1900    0.0000 C   0  0
   15.8900   -7.7780    0.0000 C   0  0
   15.8900   -6.9530    0.0000 C   0  0
   16.6050   -6.5400    0.0000 C   0  0
   16.6050   -5.7150    0.0000 C   0  0
   17.3190   -5.3030    0.0000 C   0  0
   17.3190   -4.4780    0.0000 C   0  0
   18.0340   -4.0650    0.0000 C   0  0
   18.0340   -3.2400    0.0000 C   0  0
   18.7480   -2.8280    0.0000 C   0  0
   18.7480   -2.0030    0.0000 C   0  0
   13.0320  -10.2530    0.0000 O   0  0
   14.4610  -11.9030    0.0000 N   0  0
   15.1760  -11.4900    0.0000 C   0  0
   15.1760  -10.6650    0.0000 O   0  0
   15.8900  -11.9030    0.0000 C   0  0
   16.6050  -11.4900    0.0000 C   0  0
   17.3190  -11.9030    0.0000 C   0  0
   18.0340  -11.4900    0.0000 C   0  0
   18.7480  -11.9030    0.0000 C   0  0
   19.4630  -11.4900    0.0000 C   0  0
   20.1770  -11.9030    0.0000 C   0  0
   20.8920  -11.4900    0.0000 C   0  0
   19.4630   -1.5900    0.0000 C   0  0
   21.6060  -11.9030    0.0000 C   0  0
   22.3200  -11.4900    0.0000 C   0  0
   23.0350  -11.9030    0.0000 C   0  0
   23.7490  -11.4900    0.0000 C   0  0
   24.4640  -11.9030    0.0000 C   0  0
   25.1780  -11.4900    0.0000 C   0  0
   25.8930  -11.9030    0.0000 C   0  0
   26.6070  -11.4900    0.0000 C   0  0
   27.3220  -11.9030    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 53  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/18:0)

> <Source_Id>
HMDB04869

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13081

> <Molecular_Formula>
C48H91NO13

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.649044

$$$$

  SciTegic01210910592D

 64 65  0  0  1  0            999 V2000
   12.1620  -12.2270    0.0000 C   0  0  1  0  0  0
   11.4480  -11.8140    0.0000 C   0  0
   12.1620  -13.0520    0.0000 O   0  0
   10.7330  -12.2270    0.0000 C   0  0  2  0  0  0
   11.4480  -13.4640    0.0000 C   0  0  1  0  0  0
   10.7330  -13.0520    0.0000 C   0  0  1  0  0  0
   10.0190  -14.2900    0.0000 C   0  0  1  0  0  0
    9.3040  -14.7020    0.0000 C   0  0  1  0  0  0
   10.7330  -14.7020    0.0000 O   0  0
    9.3040  -15.5270    0.0000 C   0  0  2  0  0  0
   10.7330  -15.5270    0.0000 C   0  0  1  0  0  0
   10.0190  -15.9400    0.0000 C   0  0  2  0  0  0
    8.5900  -15.9400    0.0000 O   0  0
   10.0190  -16.7640    0.0000 O   0  0
   11.4480  -15.9400    0.0000 C   0  0
   11.4480  -16.7640    0.0000 O   0  0
    8.5900  -14.2900    0.0000 O   0  0
   10.0190  -13.4640    0.0000 O   0  0
   10.0190  -11.8140    0.0000 O   0  0
   12.8770  -11.8140    0.0000 O   0  0
   11.4480  -14.2900    0.0000 C   0  0
   12.1620  -14.7020    0.0000 O   0  0
   11.4480  -10.9900    0.0000 O   0  0
   13.5910  -12.2270    0.0000 C   0  0
   14.3060  -11.8140    0.0000 C   0  0  1  0  0  0
   14.3060  -10.9900    0.0000 C   0  0  1  0  0  0
   15.0200  -10.5770    0.0000 C   0  0
   15.0200   -9.7520    0.0000 C   0  0
   15.7340   -9.3400    0.0000 C   0  0
   15.7340   -8.5140    0.0000 C   0  0
   16.4490   -8.1020    0.0000 C   0  0
   16.4490   -7.2770    0.0000 C   0  0
   17.1640   -6.8640    0.0000 C   0  0
   17.1640   -6.0400    0.0000 C   0  0
   17.8780   -5.6270    0.0000 C   0  0
   17.8780   -4.8020    0.0000 C   0  0
   18.5920   -4.3900    0.0000 C   0  0
   18.5920   -3.5640    0.0000 C   0  0
   19.3070   -3.1520    0.0000 C   0  0
   19.3070   -2.3270    0.0000 C   0  0
   13.5910  -10.5770    0.0000 O   0  0
   15.0200  -12.2270    0.0000 N   0  0
   15.7340  -11.8140    0.0000 C   0  0
   15.7340  -10.9900    0.0000 O   0  0
   16.4490  -12.2270    0.0000 C   0  0
   17.1640  -11.8140    0.0000 C   0  0
   17.8780  -12.2270    0.0000 C   0  0
   18.5920  -11.8140    0.0000 C   0  0
   19.3070  -12.2270    0.0000 C   0  0
   20.0210  -11.8140    0.0000 C   0  0
   20.7360  -12.2270    0.0000 C   0  0
   21.4500  -11.8140    0.0000 C   0  0
   20.0210   -1.9140    0.0000 C   0  0
   22.1650  -12.2270    0.0000 C   0  0
   22.8790  -11.8140    0.0000 C   0  0
   23.5940  -12.2270    0.0000 C   0  0
   24.3080  -11.8140    0.0000 C   0  0
   25.0230  -12.2270    0.0000 C   0  0
   25.7370  -11.8140    0.0000 C   0  0
   26.4520  -12.2270    0.0000 C   0  0
   27.1660  -11.8140    0.0000 C   0  0
   27.8800  -12.2270    0.0000 C   0  0
   28.5950  -11.8140    0.0000 C   0  0
   29.3100  -12.2270    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 53  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/20:0)

> <Source_Id>
HMDB04870

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13082

> <Molecular_Formula>
C50H95NO13

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.680344

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   12.7520  -12.5700    0.0000 C   0  0  1  0  0  0
   12.0380  -12.1570    0.0000 C   0  0
   12.7520  -13.3950    0.0000 O   0  0
   11.3230  -12.5700    0.0000 C   0  0  2  0  0  0
   12.0380  -13.8070    0.0000 C   0  0  1  0  0  0
   11.3230  -13.3950    0.0000 C   0  0  1  0  0  0
   10.6090  -14.6320    0.0000 C   0  0  1  0  0  0
    9.8940  -15.0450    0.0000 C   0  0  1  0  0  0
   11.3230  -15.0450    0.0000 O   0  0
    9.8940  -15.8700    0.0000 C   0  0  2  0  0  0
   11.3230  -15.8700    0.0000 C   0  0  1  0  0  0
   10.6090  -16.2820    0.0000 C   0  0  2  0  0  0
    9.1800  -16.2820    0.0000 O   0  0
   10.6090  -17.1070    0.0000 O   0  0
   12.0380  -16.2820    0.0000 C   0  0
   12.0380  -17.1070    0.0000 O   0  0
    9.1800  -14.6320    0.0000 O   0  0
   10.6090  -13.8070    0.0000 O   0  0
   10.6090  -12.1570    0.0000 O   0  0
   13.4660  -12.1570    0.0000 O   0  0
   12.0380  -14.6320    0.0000 C   0  0
   12.7520  -15.0450    0.0000 O   0  0
   12.0380  -11.3320    0.0000 O   0  0
   14.1810  -12.5700    0.0000 C   0  0
   14.8960  -12.1570    0.0000 C   0  0  1  0  0  0
   14.8960  -11.3320    0.0000 C   0  0  1  0  0  0
   15.6100  -10.9200    0.0000 C   0  0
   15.6100  -10.0950    0.0000 C   0  0
   16.3240   -9.6820    0.0000 C   0  0
   16.3240   -8.8570    0.0000 C   0  0
   17.0390   -8.4450    0.0000 C   0  0
   17.0390   -7.6200    0.0000 C   0  0
   17.7530   -7.2070    0.0000 C   0  0
   17.7530   -6.3820    0.0000 C   0  0
   18.4680   -5.9700    0.0000 C   0  0
   18.4680   -5.1450    0.0000 C   0  0
   19.1820   -4.7320    0.0000 C   0  0
   19.1820   -3.9070    0.0000 C   0  0
   19.8970   -3.4950    0.0000 C   0  0
   19.8970   -2.6700    0.0000 C   0  0
   14.1810  -10.9200    0.0000 O   0  0
   15.6100  -12.5700    0.0000 N   0  0
   16.3240  -12.1570    0.0000 C   0  0
   16.3240  -11.3320    0.0000 O   0  0
   17.0390  -12.5700    0.0000 C   0  0
   17.7530  -12.1570    0.0000 C   0  0
   18.4680  -12.5700    0.0000 C   0  0
   19.1820  -12.1570    0.0000 C   0  0
   19.8970  -12.5700    0.0000 C   0  0
   20.6110  -12.1570    0.0000 C   0  0
   21.3260  -12.5700    0.0000 C   0  0
   22.0400  -12.1570    0.0000 C   0  0
   20.6110   -2.2570    0.0000 C   0  0
   22.7550  -12.5700    0.0000 C   0  0
   23.4690  -12.1570    0.0000 C   0  0
   24.1840  -12.5700    0.0000 C   0  0
   24.8980  -12.1570    0.0000 C   0  0
   25.6120  -12.5700    0.0000 C   0  0
   26.3270  -12.1570    0.0000 C   0  0
   27.0420  -12.5700    0.0000 C   0  0
   27.7560  -12.1570    0.0000 C   0  0
   28.4700  -12.5700    0.0000 C   0  0
   29.1850  -12.1570    0.0000 C   0  0
   29.8990  -12.5700    0.0000 C   0  0
   30.6140  -12.1570    0.0000 C   0  0
   31.3280  -12.5700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 53  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/22:0)

> <Source_Id>
HMDB04871

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13083

> <Molecular_Formula>
C52H99NO13

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.711644

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   12.7700  -10.1230    0.0000 C   0  0  1  0  0  0
   12.7700   -9.2980    0.0000 C   0  0
   12.0560  -10.5360    0.0000 O   0  0
   12.0560   -8.8860    0.0000 C   0  0  2  0  0  0
   11.3410  -10.1230    0.0000 C   0  0  1  0  0  0
   11.3410   -9.2980    0.0000 C   0  0  1  0  0  0
    9.9120   -9.2980    0.0000 C   0  0  1  0  0  0
    9.1980   -8.8860    0.0000 C   0  0  1  0  0  0
    9.9120  -10.1230    0.0000 O   0  0
    8.4830   -9.2980    0.0000 C   0  0  2  0  0  0
    9.1980  -10.5360    0.0000 C   0  0  1  0  0  0
    8.4830  -10.1230    0.0000 C   0  0  2  0  0  0
    7.7690   -8.8860    0.0000 O   0  0
    7.7690  -10.5360    0.0000 O   0  0
    9.1980  -11.3600    0.0000 C   0  0
    8.4830  -11.7730    0.0000 O   0  0
    9.1980   -8.0600    0.0000 O   0  0
   10.6260   -8.8860    0.0000 O   0  0
   12.0560   -8.0600    0.0000 O   0  0
   13.4840  -10.5360    0.0000 O   0  0
   10.6260  -10.5360    0.0000 C   0  0
   10.6260  -11.3600    0.0000 O   0  0
   13.4840   -8.8860    0.0000 O   0  0
   14.1990  -10.1230    0.0000 C   0  0
   14.9130  -10.5360    0.0000 C   0  0  1  0  0  0
   14.9130  -11.3600    0.0000 C   0  0  1  0  0  0
   15.6280  -11.7730    0.0000 C   0  0
   15.6280  -12.5980    0.0000 C   0  0
   16.3420  -13.0100    0.0000 C   0  0
   17.0570  -12.5980    0.0000 C   0  0
   17.7710  -13.0100    0.0000 C   0  0
   18.4860  -12.5980    0.0000 C   0  0
   19.2000  -13.0100    0.0000 C   0  0
   19.9150  -12.5980    0.0000 C   0  0
   20.6290  -13.0100    0.0000 C   0  0
   21.3440  -12.5980    0.0000 C   0  0
   22.0580  -13.0100    0.0000 C   0  0
   22.7720  -12.5980    0.0000 C   0  0
   23.4870  -13.0100    0.0000 C   0  0
   24.2020  -12.5980    0.0000 C   0  0
   14.1990  -11.7730    0.0000 O   0  0
   15.6280  -10.1230    0.0000 N   0  0
   16.3420  -10.5360    0.0000 C   0  0
   16.3420  -11.3600    0.0000 O   0  0
   17.0570  -10.1230    0.0000 C   0  0
   17.7710  -10.5360    0.0000 C   0  0
   18.4860  -10.1230    0.0000 C   0  0
   19.2000  -10.5360    0.0000 C   0  0
   19.9150  -10.1230    0.0000 C   0  0
   20.6290  -10.5360    0.0000 C   0  0
   21.3440  -10.1230    0.0000 C   0  0
   22.0580  -10.5360    0.0000 C   0  0
   22.7720  -10.1230    0.0000 C   0  0
   23.4870  -10.5360    0.0000 C   0  0
   24.2020  -10.1230    0.0000 C   0  0
   24.9160  -10.5360    0.0000 C   0  0
   25.6300  -10.1230    0.0000 C   0  0
   26.3450  -10.5360    0.0000 C   0  0
   26.3450  -11.3600    0.0000 C   0  0
   25.6300  -11.7730    0.0000 C   0  0
   24.9160  -11.3600    0.0000 C   0  0
   24.2020  -11.7730    0.0000 C   0  0
   23.4870  -11.3600    0.0000 C   0  0
   22.7720  -11.7730    0.0000 C   0  0
   24.9160  -13.0100    0.0000 C   0  0
   22.0580  -11.3600    0.0000 C   0  0
   21.3440  -11.7730    0.0000 C   0  0
   20.6290  -11.3600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 65  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/24:1(15Z))

> <Source_Id>
HMDB04872

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13084

> <Molecular_Formula>
C54H101NO13

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.727294

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   13.7040  -10.0840    0.0000 C   0  0  1  0  0  0
   13.7040   -9.2590    0.0000 C   0  0
   12.9900  -10.4970    0.0000 O   0  0
   12.9900   -8.8470    0.0000 C   0  0  2  0  0  0
   12.2750  -10.0840    0.0000 C   0  0  1  0  0  0
   12.2750   -9.2590    0.0000 C   0  0  1  0  0  0
   10.8460   -9.2590    0.0000 C   0  0  1  0  0  0
   10.1320   -8.8470    0.0000 C   0  0  1  0  0  0
   10.8460  -10.0840    0.0000 O   0  0
    9.4170   -9.2590    0.0000 C   0  0  2  0  0  0
   10.1320  -10.4970    0.0000 C   0  0  1  0  0  0
    9.4170  -10.0840    0.0000 C   0  0  2  0  0  0
    8.7030   -8.8470    0.0000 O   0  0
    8.7030  -10.4970    0.0000 O   0  0
   10.1320  -11.3220    0.0000 C   0  0
    9.4170  -11.7340    0.0000 O   0  0
   10.1320   -8.0220    0.0000 O   0  0
   11.5610   -8.8470    0.0000 O   0  0
   12.9900   -8.0220    0.0000 O   0  0
   14.4180  -10.4970    0.0000 O   0  0
   11.5610  -10.4970    0.0000 C   0  0
   11.5610  -11.3220    0.0000 O   0  0
   14.4180   -8.8470    0.0000 O   0  0
   15.1330  -10.0840    0.0000 C   0  0
   15.8480  -10.4970    0.0000 C   0  0  1  0  0  0
   15.8480  -11.3220    0.0000 C   0  0  1  0  0  0
   16.5620  -11.7340    0.0000 C   0  0
   16.5620  -12.5590    0.0000 C   0  0
   17.2760  -12.9720    0.0000 C   0  0
   17.9910  -12.5590    0.0000 C   0  0
   18.7050  -12.9720    0.0000 C   0  0
   19.4200  -12.5590    0.0000 C   0  0
   20.1340  -12.9720    0.0000 C   0  0
   20.8490  -12.5590    0.0000 C   0  0
   21.5630  -12.9720    0.0000 C   0  0
   22.2780  -12.5590    0.0000 C   0  0
   22.9920  -12.9720    0.0000 C   0  0
   23.7070  -12.5590    0.0000 C   0  0
   24.4210  -12.9720    0.0000 C   0  0
   25.1360  -12.5590    0.0000 C   0  0
   15.1330  -11.7340    0.0000 O   0  0
   16.5620  -10.0840    0.0000 N   0  0
   17.2760  -10.4970    0.0000 C   0  0
   17.2760  -11.3220    0.0000 O   0  0
   17.9910  -10.0840    0.0000 C   0  0
   18.7050  -10.4970    0.0000 C   0  0
   19.4200  -10.0840    0.0000 C   0  0
   20.1340  -10.4970    0.0000 C   0  0
   20.8490  -10.0840    0.0000 C   0  0
   21.5630  -10.4970    0.0000 C   0  0
   22.2780  -10.0840    0.0000 C   0  0
   22.9920  -10.4970    0.0000 C   0  0
   23.7070  -10.0840    0.0000 C   0  0
   24.4210  -10.4970    0.0000 C   0  0
   25.1360  -10.0840    0.0000 C   0  0
   25.8500  -10.4970    0.0000 C   0  0
   26.5640  -10.0840    0.0000 C   0  0
   25.8500  -12.9720    0.0000 C   0  0
   27.2790  -10.4970    0.0000 C   0  0
   27.9940  -10.0840    0.0000 C   0  0
   28.7080  -10.4970    0.0000 C   0  0
   28.7080  -11.3220    0.0000 C   0  0
   27.9940  -11.7340    0.0000 C   0  0
   27.2790  -11.3220    0.0000 C   0  0
   26.5640  -11.7340    0.0000 C   0  0
   25.8500  -11.3220    0.0000 C   0  0
   25.1360  -11.7340    0.0000 C   0  0
   24.4210  -11.3220    0.0000 C   0  0
   23.7070  -11.7340    0.0000 C   0  0
   22.9920  -11.3220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  6
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 58  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/26:1(17Z))

> <Source_Id>
HMDB04873

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13085

> <Molecular_Formula>
C56H105NO13

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.758594

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   14.0140  -13.3080    0.0000 C   0  0  1  0  0  0
   13.3000  -12.8950    0.0000 C   0  0
   14.0140  -14.1320    0.0000 O   0  0
   12.5850  -13.3080    0.0000 C   0  0  2  0  0  0
   13.3000  -14.5450    0.0000 C   0  0  1  0  0  0
   12.5850  -14.1320    0.0000 C   0  0  1  0  0  0
   11.8710  -15.3700    0.0000 C   0  0  1  0  0  0
   11.1560  -15.7820    0.0000 C   0  0  1  0  0  0
   12.5850  -15.7820    0.0000 O   0  0
   11.1560  -16.6080    0.0000 C   0  0  2  0  0  0
   12.5850  -16.6080    0.0000 C   0  0  1  0  0  0
   11.8710  -17.0200    0.0000 C   0  0  2  0  0  0
   10.4420  -17.0200    0.0000 O   0  0
   11.8710  -17.8450    0.0000 O   0  0
   13.3000  -17.0200    0.0000 C   0  0
   13.3000  -17.8450    0.0000 O   0  0
   10.4420  -15.3700    0.0000 O   0  0
   11.8710  -14.5450    0.0000 O   0  0
   11.8710  -12.8950    0.0000 O   0  0
   14.7290  -12.8950    0.0000 O   0  0
   13.3000  -15.3700    0.0000 C   0  0
   14.0140  -15.7820    0.0000 O   0  0
   13.3000  -12.0700    0.0000 O   0  0
   15.4430  -13.3080    0.0000 C   0  0
   16.1580  -12.8950    0.0000 C   0  0  1  0  0  0
   16.1580  -12.0700    0.0000 C   0  0  1  0  0  0
   16.8720  -11.6580    0.0000 C   0  0
   16.8720  -10.8320    0.0000 C   0  0
   17.5860  -10.4200    0.0000 C   0  0
   17.5860   -9.5950    0.0000 C   0  0
   18.3010   -9.1820    0.0000 C   0  0
   18.3010   -8.3580    0.0000 C   0  0
   19.0160   -7.9450    0.0000 C   0  0
   19.0160   -7.1200    0.0000 C   0  0
   19.7300   -6.7080    0.0000 C   0  0
   19.7300   -5.8820    0.0000 C   0  0
   20.4440   -5.4700    0.0000 C   0  0
   20.4440   -4.6450    0.0000 C   0  0
   21.1590   -4.2320    0.0000 C   0  0
   21.1590   -3.4080    0.0000 C   0  0
   15.4430  -11.6580    0.0000 O   0  0
   16.8720  -13.3080    0.0000 N   0  0
   17.5860  -12.8950    0.0000 C   0  0
   17.5860  -12.0700    0.0000 O   0  0
   18.3010  -13.3080    0.0000 C   0  0
   19.0160  -12.8950    0.0000 C   0  0
   19.7300  -13.3080    0.0000 C   0  0
   20.4440  -12.8950    0.0000 C   0  0
   21.1590  -13.3080    0.0000 C   0  0
   21.8730  -12.8950    0.0000 C   0  0
   22.5880  -13.3080    0.0000 C   0  0
   23.3020  -12.8950    0.0000 C   0  0
   24.0170  -13.3080    0.0000 C   0  0
   24.7310  -12.8950    0.0000 C   0  0
   25.4460  -13.3080    0.0000 C   0  0
   26.1600  -12.8950    0.0000 C   0  0
   26.8750  -13.3080    0.0000 C   0  0
   21.8730   -2.9950    0.0000 C   0  0
   27.5890  -12.8950    0.0000 C   0  0
   28.3040  -13.3080    0.0000 C   0  0
   29.0180  -12.8950    0.0000 C   0  0
   29.7320  -13.3080    0.0000 C   0  0
   30.4470  -12.8950    0.0000 C   0  0
   31.1620  -13.3080    0.0000 C   0  0
   31.8760  -12.8950    0.0000 C   0  0
   32.5900  -13.3080    0.0000 C   0  0
   33.3050  -12.8950    0.0000 C   0  0
   34.0190  -13.3080    0.0000 C   0  0
   34.7340  -12.8950    0.0000 C   0  0
   35.4480  -13.3080    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 58  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/26:0)

> <Source_Id>
HMDB04874

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13086

> <Molecular_Formula>
C56H107NO13

> <H_Count>
107

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.774244

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   13.3700  -12.9320    0.0000 C   0  0  1  0  0  0
   12.6560  -12.5190    0.0000 C   0  0
   13.3700  -13.7570    0.0000 O   0  0
   11.9410  -12.9320    0.0000 C   0  0  2  0  0  0
   12.6560  -14.1690    0.0000 C   0  0  1  0  0  0
   11.9410  -13.7570    0.0000 C   0  0  1  0  0  0
   11.2270  -14.9940    0.0000 C   0  0  1  0  0  0
   10.5120  -15.4070    0.0000 C   0  0  1  0  0  0
   11.9410  -15.4070    0.0000 O   0  0
   10.5120  -16.2320    0.0000 C   0  0  2  0  0  0
   11.9410  -16.2320    0.0000 C   0  0  1  0  0  0
   11.2270  -16.6440    0.0000 C   0  0  2  0  0  0
    9.7980  -16.6440    0.0000 O   0  0
   11.2270  -17.4690    0.0000 O   0  0
   12.6560  -16.6440    0.0000 C   0  0
   12.6560  -17.4690    0.0000 O   0  0
    9.7980  -14.9940    0.0000 O   0  0
   11.2270  -14.1690    0.0000 O   0  0
   11.2270  -12.5190    0.0000 O   0  0
   14.0850  -12.5190    0.0000 O   0  0
   12.6560  -14.9940    0.0000 C   0  0
   13.3700  -15.4070    0.0000 O   0  0
   12.6560  -11.6940    0.0000 O   0  0
   14.7990  -12.9320    0.0000 C   0  0
   15.5140  -12.5190    0.0000 C   0  0  1  0  0  0
   15.5140  -11.6940    0.0000 C   0  0  1  0  0  0
   16.2280  -11.2820    0.0000 C   0  0
   16.2280  -10.4570    0.0000 C   0  0
   16.9420  -10.0440    0.0000 C   0  0
   16.9420   -9.2190    0.0000 C   0  0
   17.6570   -8.8070    0.0000 C   0  0
   17.6570   -7.9820    0.0000 C   0  0
   18.3710   -7.5690    0.0000 C   0  0
   18.3710   -6.7440    0.0000 C   0  0
   19.0860   -6.3320    0.0000 C   0  0
   19.0860   -5.5070    0.0000 C   0  0
   19.8000   -5.0940    0.0000 C   0  0
   19.8000   -4.2690    0.0000 C   0  0
   20.5150   -3.8570    0.0000 C   0  0
   20.5150   -3.0320    0.0000 C   0  0
   14.7990  -11.2820    0.0000 O   0  0
   16.2280  -12.9320    0.0000 N   0  0
   16.9420  -12.5190    0.0000 C   0  0
   16.9420  -11.6940    0.0000 O   0  0
   17.6570  -12.9320    0.0000 C   0  0
   18.3710  -12.5190    0.0000 C   0  0
   19.0860  -12.9320    0.0000 C   0  0
   19.8000  -12.5190    0.0000 C   0  0
   20.5150  -12.9320    0.0000 C   0  0
   21.2290  -12.5190    0.0000 C   0  0
   21.9440  -12.9320    0.0000 C   0  0
   22.6580  -12.5190    0.0000 C   0  0
   23.3730  -12.9320    0.0000 C   0  0
   24.0870  -12.5190    0.0000 C   0  0
   24.8020  -12.9320    0.0000 C   0  0
   25.5160  -12.5190    0.0000 C   0  0
   26.2310  -12.9320    0.0000 C   0  0
   21.2290   -2.6190    0.0000 C   0  0
   26.9450  -12.5190    0.0000 C   0  0
   27.6600  -12.9320    0.0000 C   0  0
   28.3740  -12.5190    0.0000 C   0  0
   29.0880  -12.9320    0.0000 C   0  0
   29.8030  -12.5190    0.0000 C   0  0
   30.5170  -12.9320    0.0000 C   0  0
   31.2320  -12.5190    0.0000 C   0  0
   31.9460  -12.9320    0.0000 C   0  0
   32.6610  -12.5190    0.0000 C   0  0
   33.3750  -12.9320    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 58  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/24:0)

> <Source_Id>
HMDB04875

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13087

> <Molecular_Formula>
C54H103NO13

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.742944

$$$$

  SciTegic01210910592D

 69 70  0  0  1  0            999 V2000
   14.2920   -9.5980    0.0000 C   0  0  1  0  0  0
   14.2920   -8.7730    0.0000 C   0  0
   13.5780  -10.0100    0.0000 O   0  0
   13.5780   -8.3600    0.0000 C   0  0  2  0  0  0
   12.8630   -9.5980    0.0000 C   0  0  1  0  0  0
   12.8630   -8.7730    0.0000 C   0  0  1  0  0  0
   11.4340   -8.7730    0.0000 C   0  0  1  0  0  0
   10.7200   -8.3600    0.0000 C   0  0  1  0  0  0
   11.4340   -9.5980    0.0000 O   0  0
   10.0050   -8.7730    0.0000 C   0  0  2  0  0  0
   10.7200  -10.0100    0.0000 C   0  0  1  0  0  0
   10.0050   -9.5980    0.0000 C   0  0  2  0  0  0
    9.2910   -8.3600    0.0000 O   0  0
    9.2910  -10.0100    0.0000 O   0  0
   10.7200  -10.8360    0.0000 C   0  0
   10.0050  -11.2480    0.0000 O   0  0
   10.7200   -7.5360    0.0000 O   0  0
   12.1490   -8.3600    0.0000 O   0  0
   13.5780   -7.5360    0.0000 O   0  0
   15.0070  -10.0100    0.0000 O   0  0
   12.1490  -10.0100    0.0000 C   0  0
   12.1490  -10.8360    0.0000 O   0  0
   15.0070   -8.3600    0.0000 O   0  0
   15.7210   -9.5980    0.0000 C   0  0
   16.4360  -10.0100    0.0000 C   0  0  1  0  0  0
   16.4360  -10.8360    0.0000 C   0  0  1  0  0  0
   17.1500  -11.2480    0.0000 C   0  0
   17.1500  -12.0730    0.0000 C   0  0
   17.8650  -12.4860    0.0000 C   0  0
   18.5790  -12.0730    0.0000 C   0  0
   19.2940  -12.4860    0.0000 C   0  0
   20.0080  -12.0730    0.0000 C   0  0
   20.7220  -12.4860    0.0000 C   0  0
   21.4370  -12.0730    0.0000 C   0  0
   22.1510  -12.4860    0.0000 C   0  0
   22.8660  -12.0730    0.0000 C   0  0
   23.5800  -12.4860    0.0000 C   0  0
   24.2950  -12.0730    0.0000 C   0  0
   25.0090  -12.4860    0.0000 C   0  0
   25.7240  -12.0730    0.0000 C   0  0
   15.7210  -11.2480    0.0000 O   0  0
   17.1500   -9.5980    0.0000 N   0  0
   17.8650  -10.0100    0.0000 C   0  0
   17.8650  -10.8360    0.0000 O   0  0
   18.5790   -9.5980    0.0000 C   0  0
   19.2940  -10.0100    0.0000 C   0  0
   20.0080   -9.5980    0.0000 C   0  0
   20.7220  -10.0100    0.0000 C   0  0
   21.4370   -9.5980    0.0000 C   0  0
   22.1510  -10.0100    0.0000 C   0  0
   22.8660   -9.5980    0.0000 C   0  0
   23.5800  -10.0100    0.0000 C   0  0
   24.2950   -9.5980    0.0000 C   0  0
   25.0090  -10.0100    0.0000 C   0  0
   25.7240   -9.5980    0.0000 C   0  0
   26.4380  -10.0100    0.0000 C   0  0
   27.1530   -9.5980    0.0000 C   0  0
   26.4380  -12.4860    0.0000 C   0  0
   27.8670  -10.0100    0.0000 C   0  0
   28.5820   -9.5980    0.0000 C   0  0
   29.2960  -10.0100    0.0000 C   0  0
   30.0110   -9.5980    0.0000 C   0  0
   30.7250  -10.0100    0.0000 C   0  0
   31.4400   -9.5980    0.0000 C   0  0
   32.1540  -10.0100    0.0000 C   0  0
   32.8680   -9.5980    0.0000 C   0  0
   33.5830  -10.0100    0.0000 C   0  0
   34.2970   -9.5980    0.0000 C   0  0
   35.0120  -10.0100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 58  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Synonyms>
Lactosylceramide (d18:1/25:0)

> <Source_Id>
HMDB04876

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosylceramide (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13088

> <Molecular_Formula>
C55H105NO13

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.758594

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
    8.1440  -11.3280    0.0000 C   0  0
    3.1430  -15.0400    0.0000 O   0  0
    2.4280  -13.8030    0.0000 O   0  0
    0.2850  -13.3900    0.0000 O   0  0
    4.5720  -13.3900    0.0000 O   0  0
    1.0000  -12.1530    0.0000 O   0  0
    0.2850  -15.0400    0.0000 O   0  0
    1.7140  -15.8650    0.0000 O   0  0
    6.0010  -13.3900    0.0000 O   0  0
    4.5720  -15.8650    0.0000 O   0  0
    6.0010  -15.0400    0.0000 O   0  0
   -1.1440  -12.5650    0.0000 O   0  0
   -1.1440  -10.9150    0.0000 O   0  0
    0.2850  -10.0900    0.0000 O   0  0
    2.4280  -12.1530    0.0000 O   0  0
    3.1430  -12.5650    0.0000 O   0  0
    1.7140  -10.0900    0.0000 O   0  0
    7.4300  -13.3900    0.0000 O   0  0
    7.4300  -10.0900    0.0000 O   0  0
    6.7150  -11.3280    0.0000 N   0  0
    1.0000  -13.8030    0.0000 C   0  0  2  0  0  0
    2.4280  -14.6280    0.0000 C   0  0  2  0  0  0
    1.0000  -14.6280    0.0000 C   0  0  1  0  0  0
    1.7140  -15.0400    0.0000 C   0  0  1  0  0  0
    3.8570  -14.6280    0.0000 C   0  0  1  0  0  0
    1.7140  -13.3900    0.0000 C   0  0  1  0  0  0
    4.5720  -15.0400    0.0000 C   0  0  1  0  0  0
    0.2850  -12.5650    0.0000 C   0  0  1  0  0  0
    3.8570  -13.8030    0.0000 C   0  0  1  0  0  0
    5.2860  -14.6280    0.0000 C   0  0  2  0  0  0
    5.2860  -13.8030    0.0000 C   0  0  1  0  0  0
   -0.4290  -12.1530    0.0000 C   0  0  1  0  0  0
   -0.4290  -11.3280    0.0000 C   0  0  2  0  0  0
    0.2850  -10.9150    0.0000 C   0  0  2  0  0  0
    1.0000  -11.3280    0.0000 C   0  0  1  0  0  0
    1.7140  -12.5650    0.0000 C   0  0
    3.1430  -13.3900    0.0000 C   0  0
    1.7140  -10.9150    0.0000 C   0  0
    6.0010  -12.5650    0.0000 C   0  0
    6.7150  -12.1530    0.0000 C   0  0  1  0  0  0
    7.4300  -12.5650    0.0000 C   0  0  1  0  0  0
    8.1440  -12.1530    0.0000 C   0  0
    7.4300  -10.9150    0.0000 C   0  0
    8.8590  -12.5650    0.0000 C   0  0
    9.5730  -12.1530    0.0000 C   0  0
   10.2880  -12.5650    0.0000 C   0  0
   11.0020  -12.1530    0.0000 C   0  0
   11.7170  -12.5650    0.0000 C   0  0
   12.4310  -12.1530    0.0000 C   0  0
   13.1460  -12.5650    0.0000 C   0  0
   13.8600  -12.1530    0.0000 C   0  0
   14.5740  -12.5650    0.0000 C   0  0
   15.2890  -12.1530    0.0000 C   0  0
   16.0030  -12.5650    0.0000 C   0  0
   16.7180  -12.1530    0.0000 C   0  0
   17.4320  -12.5650    0.0000 C   0  0
   18.1470  -12.1530    0.0000 C   0  0
  1 43  1  0
 22  2  1  1
 25  2  1  6
  3 22  1  0
  3 26  1  0
 21  4  1  1
 28  4  1  6
  5 29  1  0
  5 31  1  0
  6 28  1  0
  6 35  1  0
 23  7  1  1
 24  8  1  6
 31  9  1  1
  9 39  1  0
 27 10  1  1
 30 11  1  6
 32 12  1  6
 33 13  1  1
 34 14  1  1
 15 36  1  0
 16 37  1  0
 17 38  1  0
 41 18  1  1
 19 43  2  0
 20 40  1  0
 20 43  1  0
 21 23  1  0
 21 26  1  0
 22 24  1  0
 23 24  1  0
 25 27  1  0
 25 29  1  0
 26 36  1  1
 27 30  1  0
 28 32  1  0
 29 37  1  1
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 38  1  1
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/12:0)

> <Source_Id>
HMDB04877

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)C

> <MMDid>
13089

> <Molecular_Formula>
C38H69NO18

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.451469

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
    7.2910    6.1220    0.0000 C   0  0
    6.5770    5.7090    0.0000 C   0  0
    6.5770    4.8840    0.0000 C   0  0
    5.8620    4.4720    0.0000 C   0  0
    5.8620    3.6470    0.0000 C   0  0
    5.1480    3.2340    0.0000 C   0  0
    5.1480    2.4090    0.0000 C   0  0
    4.4340    1.9970    0.0000 C   0  0
    4.4340    1.1720    0.0000 C   0  0
    3.7190    0.7590    0.0000 C   0  0
    3.7190   -0.0660    0.0000 C   0  0
    3.0050   -0.4780    0.0000 C   0  0
    3.0050   -1.3030    0.0000 C   0  0
    3.7190   -1.7160    0.0000 C   0  0
    3.7190   -2.5410    0.0000 C   0  0
    4.4340   -2.9530    0.0000 C   0  0
    5.1480   -2.5410    0.0000 O   0  0
    4.4340   -3.7780    0.0000 C   0  0
    5.1480   -4.1910    0.0000 C   0  0
    5.8620   -3.7780    0.0000 O   0  0
    6.5770   -4.1910    0.0000 C   0  0
    7.2910   -3.7780    0.0000 O   0  0
    8.0060   -4.1910    0.0000 C   0  0
    8.7200   -3.7780    0.0000 C   0  0
    8.7200   -2.9530    0.0000 O   0  0
    8.0060   -5.0160    0.0000 C   0  0
    8.7200   -5.4280    0.0000 O   0  0
    8.7200   -6.2530    0.0000 C   0  0
    8.0060   -6.6660    0.0000 O   0  0
    8.0060   -7.4910    0.0000 C   0  0
    7.2910   -7.9030    0.0000 C   0  0
    6.5770   -7.4910    0.0000 O   0  0
    8.7200   -7.9030    0.0000 C   0  0
    8.7200   -8.7280    0.0000 O   0  0
    9.4350   -9.1410    0.0000 C   0  0
   10.1490   -8.7280    0.0000 O   0  0
   10.8640   -9.1410    0.0000 C   0  0
   11.5780   -8.7280    0.0000 C   0  0
   11.5780   -7.9030    0.0000 O   0  0
   10.8640   -9.9660    0.0000 C   0  0
   11.5780  -10.3780    0.0000 O   0  0
   10.1490  -10.3780    0.0000 C   0  0
   10.1490  -11.2030    0.0000 O   0  0
    9.4350   -9.9660    0.0000 C   0  0
    8.7200  -10.3780    0.0000 O   0  0
    9.4350   -7.4910    0.0000 C   0  0
   10.1490   -7.9030    0.0000 O   0  0
    9.4350   -6.6660    0.0000 C   0  0
   10.1490   -6.2530    0.0000 O   0  0
    7.2910   -5.4280    0.0000 C   0  0
    7.2910   -6.2530    0.0000 O   0  0
    6.5770   -5.0160    0.0000 C   0  0
    5.8620   -5.4280    0.0000 O   0  0
    3.7190   -4.1910    0.0000 N   0  0
    3.0050   -3.7780    0.0000 C   0  0
    3.0050   -2.9530    0.0000 O   0  0
    2.2900   -4.1910    0.0000 C   0  0
    1.5760   -3.7780    0.0000 C   0  0
    0.8610   -4.1910    0.0000 C   0  0
    0.1470   -3.7780    0.0000 C   0  0
   -0.5680   -4.1910    0.0000 C   0  0
   -1.2820   -3.7780    0.0000 C   0  0
   -1.9970   -4.1910    0.0000 C   0  0
   -2.7110   -3.7780    0.0000 C   0  0
   -3.4260   -4.1910    0.0000 C   0  0
   -4.1400   -3.7780    0.0000 C   0  0
   -4.1400   -2.9530    0.0000 C   0  0
   -4.8550   -2.5410    0.0000 C   0  0
   -4.8550   -1.7160    0.0000 C   0  0
   -5.5690   -1.3030    0.0000 C   0  0
   -5.5690   -0.4780    0.0000 C   0  0
   -6.2840   -0.0660    0.0000 C   0  0
   -6.2840    0.7590    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 54  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 52  1  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 50  1  0
 27 28  1  0
 28 29  1  0
 28 48  1  0
 29 30  1  0
 30 31  1  0
 30 33  1  0
 31 32  1  0
 33 34  1  0
 33 46  1  0
 34 35  1  0
 35 36  1  0
 35 44  1  0
 36 37  1  0
 37 38  1  0
 37 40  1  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/9Z-18:1)

> <Source_Id>
HMDB04878

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
13090

> <Molecular_Formula>
C54H99NO18

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1049.686219

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
    9.5890   -0.9740    0.0000 C   0  0
   10.3040   -0.5620    0.0000 C   0  0
   11.0180   -0.9740    0.0000 C   0  0
   11.7330   -0.5620    0.0000 C   0  0
   12.4470   -0.9740    0.0000 C   0  0
   13.1620   -0.5620    0.0000 C   0  0
   13.8760   -0.9740    0.0000 C   0  0
   14.5910   -0.5620    0.0000 C   0  0
   15.3050   -0.9740    0.0000 C   0  0
   16.0200   -0.5620    0.0000 C   0  0
   16.7340   -0.9740    0.0000 C   0  0
   17.4490   -0.5620    0.0000 C   0  0
   18.1630   -0.9740    0.0000 C   0  0
   18.8780   -0.5620    0.0000 C   0  0
   19.5920   -0.9740    0.0000 C   0  0
   20.3060   -0.5620    0.0000 C   0  0
   20.3060    0.2630    0.0000 O   0  0
   21.0210   -0.9740    0.0000 N   0  0
   21.7350   -0.5620    0.0000 C   0  0
   22.4500   -0.9740    0.0000 C   0  0
   23.1640   -0.5620    0.0000 O   0  0
   23.8790   -0.9740    0.0000 C   0  0
   24.5930   -0.5620    0.0000 O   0  0
   25.3080   -0.9740    0.0000 C   0  0
   26.0220   -0.5620    0.0000 C   0  0
   26.0220    0.2630    0.0000 O   0  0
   25.3080   -1.7990    0.0000 C   0  0
   26.0220   -2.2120    0.0000 O   0  0
   26.7370   -1.7990    0.0000 C   0  0
   26.7370   -0.9740    0.0000 O   0  0
   27.4510   -0.5620    0.0000 C   0  0
   27.4510    0.2630    0.0000 C   0  0
   28.1660    0.6760    0.0000 O   0  0
   28.1660   -0.9740    0.0000 C   0  0
   28.8800   -0.5620    0.0000 O   0  0
   29.5950   -0.9740    0.0000 C   0  0
   29.5950   -1.7990    0.0000 O   0  0
   30.3090   -2.2120    0.0000 C   0  0
   30.3090   -3.0370    0.0000 C   0  0
   29.5950   -3.4490    0.0000 O   0  0
   31.0240   -1.7990    0.0000 C   0  0
   31.7380   -2.2120    0.0000 O   0  0
   31.0240   -0.9740    0.0000 C   0  0
   31.7380   -0.5620    0.0000 O   0  0
   30.3090   -0.5620    0.0000 C   0  0
   30.3090    0.2630    0.0000 O   0  0
   28.1660   -1.7990    0.0000 C   0  0
   28.8800   -2.2120    0.0000 O   0  0
   27.4510   -2.2120    0.0000 C   0  0
   27.4510   -3.0370    0.0000 O   0  0
   24.5930   -2.2120    0.0000 C   0  0
   24.5930   -3.0370    0.0000 O   0  0
   23.8790   -1.7990    0.0000 C   0  0
   23.1640   -2.2120    0.0000 O   0  0
   21.7350    0.2630    0.0000 C   0  0
   22.4500    0.6760    0.0000 O   0  0
   21.0210    0.6760    0.0000 C   0  0
   21.0210    1.5010    0.0000 C   0  0
   20.3060    1.9130    0.0000 C   0  0
   19.5920    1.5010    0.0000 C   0  0
   18.8780    1.9130    0.0000 C   0  0
   18.1630    1.5010    0.0000 C   0  0
   17.4490    1.9130    0.0000 C   0  0
   16.7340    1.5010    0.0000 C   0  0
   16.0200    1.9130    0.0000 C   0  0
   15.3050    1.5010    0.0000 C   0  0
   14.5910    1.9130    0.0000 C   0  0
   13.8760    1.5010    0.0000 C   0  0
   13.1620    1.9130    0.0000 C   0  0
   12.4470    1.5010    0.0000 C   0  0
   11.7330    1.9130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 55  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 53  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 27 51  1  0
 28 29  1  0
 29 30  1  0
 29 49  1  0
 30 31  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 34 47  1  0
 35 36  1  0
 36 37  1  0
 36 45  1  0
 37 38  1  0
 38 39  1  0
 38 41  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/16:0)

> <Source_Id>
HMDB04879

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13091

> <Molecular_Formula>
C52H97NO18

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1023.670569

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   -5.2440   12.3140    0.0000 C   0  0
   -4.5300   12.7260    0.0000 C   0  0
   -3.8150   12.3140    0.0000 C   0  0
   -3.1010   12.7260    0.0000 C   0  0
   -2.3860   12.3140    0.0000 C   0  0
   -1.6720   12.7260    0.0000 C   0  0
   -0.9570   12.3140    0.0000 C   0  0
   -0.2430   12.7260    0.0000 C   0  0
    0.4720   12.3140    0.0000 C   0  0
    1.1860   12.7260    0.0000 C   0  0
    1.9010   12.3140    0.0000 C   0  0
    2.6150   12.7260    0.0000 C   0  0
    3.3300   12.3140    0.0000 C   0  0
    4.0440   12.7260    0.0000 C   0  0
    4.7580   12.3140    0.0000 C   0  0
    5.4730   12.7260    0.0000 C   0  0
    6.1880   12.3140    0.0000 C   0  0
    6.9020   12.7260    0.0000 C   0  0
    6.9020   13.5510    0.0000 O   0  0
    7.6160   12.3140    0.0000 N   0  0
    8.3310   12.7260    0.0000 C   0  0
    9.0450   12.3140    0.0000 C   0  0
    9.7600   12.7260    0.0000 O   0  0
   10.4740   12.3140    0.0000 C   0  0
   11.1890   12.7260    0.0000 O   0  0
   11.9030   12.3140    0.0000 C   0  0
   12.6180   12.7260    0.0000 C   0  0
   12.6180   13.5510    0.0000 O   0  0
   11.9030   11.4890    0.0000 C   0  0
   12.6180   11.0760    0.0000 O   0  0
   13.3320   11.4890    0.0000 C   0  0
   13.3320   12.3140    0.0000 O   0  0
   14.0470   12.7260    0.0000 C   0  0
   14.0470   13.5510    0.0000 C   0  0
   13.3320   13.9640    0.0000 O   0  0
   14.7610   12.3140    0.0000 C   0  0
   15.4760   12.7260    0.0000 O   0  0
   15.4760   13.5510    0.0000 C   0  0
   14.7610   13.9640    0.0000 O   0  0
   14.7610   14.7890    0.0000 C   0  0
   14.0470   15.2010    0.0000 C   0  0
   13.3320   14.7890    0.0000 O   0  0
   15.4760   15.2010    0.0000 C   0  0
   15.4760   16.0260    0.0000 O   0  0
   16.1900   14.7890    0.0000 C   0  0
   16.9040   15.2010    0.0000 O   0  0
   16.1900   13.9640    0.0000 C   0  0
   16.9040   13.5510    0.0000 O   0  0
   14.7610   11.4890    0.0000 C   0  0
   15.4760   11.0760    0.0000 O   0  0
   14.0470   11.0760    0.0000 C   0  0
   14.0470   10.2510    0.0000 O   0  0
   11.1890   11.0760    0.0000 C   0  0
   11.1890   10.2510    0.0000 O   0  0
   10.4740   11.4890    0.0000 C   0  0
    9.7600   11.0760    0.0000 O   0  0
    8.3310   13.5510    0.0000 C   0  0
    9.0450   13.9640    0.0000 O   0  0
    7.6160   13.9640    0.0000 C   0  0
    7.6160   14.7890    0.0000 C   0  0
    6.9020   15.2010    0.0000 C   0  0
    6.1880   14.7890    0.0000 C   0  0
    5.4730   15.2010    0.0000 C   0  0
    4.7580   14.7890    0.0000 C   0  0
    4.0440   15.2010    0.0000 C   0  0
    3.3300   14.7890    0.0000 C   0  0
    2.6150   15.2010    0.0000 C   0  0
    1.9010   14.7890    0.0000 C   0  0
    1.1860   15.2010    0.0000 C   0  0
    0.4720   14.7890    0.0000 C   0  0
   -0.2430   15.2010    0.0000 C   0  0
   -0.9570   14.7890    0.0000 C   0  0
   -1.6720   15.2010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 57  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 55  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 29 30  1  0
 29 53  1  0
 30 31  1  0
 31 32  1  0
 31 51  1  0
 32 33  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 36 49  1  0
 37 38  1  0
 38 39  1  0
 38 47  1  0
 39 40  1  0
 40 41  1  0
 40 43  1  0
 41 42  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/18:0)

> <Source_Id>
HMDB04880

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13092

> <Molecular_Formula>
C54H101NO18

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.701869

$$$$

  SciTegic01210910592D

 75 77  0  0  1  0            999 V2000
   -4.9040  -11.2820    0.0000 C   0  0
   -4.1900  -11.6950    0.0000 C   0  0
   -3.4750  -11.2820    0.0000 C   0  0
   -2.7610  -11.6950    0.0000 C   0  0
   -2.0460  -11.2820    0.0000 C   0  0
   -1.3320  -11.6950    0.0000 C   0  0
   -0.6170  -11.2820    0.0000 C   0  0
    0.0970  -11.6950    0.0000 C   0  0
    0.8120  -11.2820    0.0000 C   0  0
    1.5260  -11.6950    0.0000 C   0  0
    2.2410  -11.2820    0.0000 C   0  0
    2.9550  -11.6950    0.0000 C   0  0
    3.6700  -11.2820    0.0000 C   0  0
    4.3840  -11.6950    0.0000 C   0  0
    5.0990  -11.2820    0.0000 C   0  0
    5.8130  -11.6950    0.0000 C   0  0
    6.5280  -11.2820    0.0000 C   0  0
    7.2420  -11.6950    0.0000 C   0  0
    7.9560  -11.2820    0.0000 C   0  0
    8.6710  -11.6950    0.0000 C   0  0
    8.6710  -12.5200    0.0000 O   0  0
    9.3850  -11.2820    0.0000 N   0  0
   10.1000  -11.6950    0.0000 C   0  0
   10.8140  -11.2820    0.0000 C   0  0
   11.5290  -11.6950    0.0000 O   0  0
   12.2430  -11.2820    0.0000 C   0  0
   12.9580  -11.6950    0.0000 O   0  0
   13.6720  -11.2820    0.0000 C   0  0
   14.3870  -11.6950    0.0000 C   0  0
   14.3870  -12.5200    0.0000 O   0  0
   13.6720  -10.4580    0.0000 C   0  0
   14.3870  -10.0450    0.0000 O   0  0
   15.1010  -10.4580    0.0000 C   0  0
   15.1010  -11.2820    0.0000 O   0  0
   15.8160  -11.6950    0.0000 C   0  0
   15.8160  -12.5200    0.0000 C   0  0
   16.5300  -12.9320    0.0000 O   0  0
   16.5300  -11.2820    0.0000 C   0  0
   17.2450  -11.6950    0.0000 O   0  0
   17.9590  -11.2820    0.0000 C   0  0
   17.9590  -10.4580    0.0000 O   0  0
   18.6740  -10.0450    0.0000 C   0  0
   18.6740   -9.2200    0.0000 C   0  0
   19.3880   -8.8080    0.0000 O   0  0
   19.3880  -10.4580    0.0000 C   0  0
   20.1020  -10.0450    0.0000 O   0  0
   19.3880  -11.2820    0.0000 C   0  0
   20.1020  -11.6950    0.0000 O   0  0
   18.6740  -11.6950    0.0000 C   0  0
   18.6740  -12.5200    0.0000 O   0  0
   16.5300  -10.4580    0.0000 C   0  0
   17.2450  -10.0450    0.0000 O   0  0
   15.8160  -10.0450    0.0000 C   0  0
   15.8160   -9.2200    0.0000 O   0  0
   12.9580  -10.0450    0.0000 C   0  0
   12.9580   -9.2200    0.0000 O   0  0
   12.2430  -10.4580    0.0000 C   0  0
   11.5290  -10.0450    0.0000 O   0  0
   10.1000  -12.5200    0.0000 C   0  0
   10.8140  -12.9320    0.0000 O   0  0
    9.3850  -12.9320    0.0000 C   0  0
    9.3850  -13.7580    0.0000 C   0  0
    8.6710  -14.1700    0.0000 C   0  0
    7.9560  -13.7580    0.0000 C   0  0
    7.2420  -14.1700    0.0000 C   0  0
    6.5280  -13.7580    0.0000 C   0  0
    5.8130  -14.1700    0.0000 C   0  0
    5.0990  -13.7580    0.0000 C   0  0
    4.3840  -14.1700    0.0000 C   0  0
    3.6700  -13.7580    0.0000 C   0  0
    2.9550  -14.1700    0.0000 C   0  0
    2.2410  -13.7580    0.0000 C   0  0
    1.5260  -14.1700    0.0000 C   0  0
    0.8120  -13.7580    0.0000 C   0  0
    0.0970  -14.1700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 59  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 57  1  0
 27 28  1  0
 28 29  1  0
 28 31  1  0
 29 30  1  0
 31 32  1  0
 31 55  1  0
 32 33  1  0
 33 34  1  0
 33 53  1  0
 34 35  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 38 51  1  0
 39 40  1  0
 40 41  1  0
 40 49  1  0
 41 42  1  0
 42 43  1  0
 42 45  1  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/20:0)

> <Source_Id>
HMDB04881

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13093

> <Molecular_Formula>
C56H105NO18

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.733169

$$$$

  SciTegic01210910592D

 77 79  0  0  1  0            999 V2000
    9.6350  -13.8240    0.0000 C   0  0
   10.3490  -13.4110    0.0000 C   0  0
   11.0640  -13.8240    0.0000 C   0  0
   11.7780  -13.4110    0.0000 C   0  0
   12.4920  -13.8240    0.0000 C   0  0
   13.2070  -13.4110    0.0000 C   0  0
   13.9220  -13.8240    0.0000 C   0  0
   14.6360  -13.4110    0.0000 C   0  0
   15.3500  -13.8240    0.0000 C   0  0
   16.0650  -13.4110    0.0000 C   0  0
   16.7790  -13.8240    0.0000 C   0  0
   17.4940  -13.4110    0.0000 C   0  0
   18.2080  -13.8240    0.0000 C   0  0
   18.9230  -13.4110    0.0000 C   0  0
   19.6370  -13.8240    0.0000 C   0  0
   20.3520  -13.4110    0.0000 C   0  0
   21.0660  -13.8240    0.0000 C   0  0
   21.7810  -13.4110    0.0000 C   0  0
   22.4950  -13.8240    0.0000 C   0  0
   23.2100  -13.4110    0.0000 C   0  0
   23.9240  -13.8240    0.0000 C   0  0
   24.6380  -13.4110    0.0000 C   0  0
   24.6380  -12.5860    0.0000 O   0  0
   25.3530  -13.8240    0.0000 N   0  0
   26.0680  -13.4110    0.0000 C   0  0
   26.7820  -13.8240    0.0000 C   0  0
   27.4960  -13.4110    0.0000 O   0  0
   28.2110  -13.8240    0.0000 C   0  0
   28.2110  -14.6490    0.0000 O   0  0
   28.9250  -15.0610    0.0000 C   0  0
   28.9250  -15.8860    0.0000 C   0  0
   28.2110  -16.2990    0.0000 O   0  0
   29.6400  -14.6490    0.0000 C   0  0
   30.3540  -15.0610    0.0000 O   0  0
   30.3540  -15.8860    0.0000 C   0  0
   29.6400  -16.2990    0.0000 O   0  0
   29.6400  -17.1240    0.0000 C   0  0
   28.9250  -17.5360    0.0000 C   0  0
   28.2110  -17.1240    0.0000 O   0  0
   30.3540  -17.5360    0.0000 C   0  0
   30.3540  -18.3610    0.0000 O   0  0
   31.0690  -18.7740    0.0000 C   0  0
   31.7830  -18.3610    0.0000 O   0  0
   32.4980  -18.7740    0.0000 C   0  0
   33.2120  -18.3610    0.0000 C   0  0
   33.9270  -18.7740    0.0000 O   0  0
   32.4980  -19.5990    0.0000 C   0  0
   33.2120  -20.0110    0.0000 O   0  0
   31.7830  -20.0110    0.0000 C   0  0
   31.7830  -20.8360    0.0000 O   0  0
   31.0690  -19.5990    0.0000 C   0  0
   30.3540  -20.0110    0.0000 O   0  0
   31.0690  -17.1240    0.0000 C   0  0
   31.7830  -17.5360    0.0000 O   0  0
   31.0690  -16.2990    0.0000 C   0  0
   31.7830  -15.8860    0.0000 O   0  0
   29.6400  -13.8240    0.0000 C   0  0
   30.3540  -13.4110    0.0000 O   0  0
   28.9250  -13.4110    0.0000 C   0  0
   28.9250  -12.5860    0.0000 O   0  0
   26.0680  -12.5860    0.0000 C   0  0
   25.3530  -12.1740    0.0000 O   0  0
   26.7820  -12.1740    0.0000 C   0  0
   26.7820  -11.3490    0.0000 C   0  0
   27.4960  -10.9360    0.0000 C   0  0
   27.4960  -10.1110    0.0000 C   0  0
   28.2110   -9.6990    0.0000 C   0  0
   28.2110   -8.8740    0.0000 C   0  0
   28.9250   -8.4610    0.0000 C   0  0
   28.9250   -7.6360    0.0000 C   0  0
   29.6400   -7.2240    0.0000 C   0  0
   29.6400   -6.3990    0.0000 C   0  0
   30.3540   -5.9860    0.0000 C   0  0
   30.3540   -5.1610    0.0000 C   0  0
   31.0690   -4.7490    0.0000 C   0  0
   31.0690   -3.9240    0.0000 C   0  0
   31.7830   -3.5110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 61  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 59  1  0
 29 30  1  0
 30 31  1  0
 30 33  1  0
 31 32  1  0
 33 34  1  0
 33 57  1  0
 34 35  1  0
 35 36  1  0
 35 55  1  0
 36 37  1  0
 37 38  1  0
 37 40  1  0
 38 39  1  0
 40 41  1  0
 40 53  1  0
 41 42  1  0
 42 43  1  0
 42 51  1  0
 43 44  1  0
 44 45  1  0
 44 47  1  0
 45 46  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/22:0)

> <Source_Id>
HMDB04882

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13094

> <Molecular_Formula>
C58H109NO18

> <H_Count>
109

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.764469

$$$$

  SciTegic01210910592D

 79 81  0  0  1  0            999 V2000
   12.0560   -2.1770    0.0000 C   0  0
   11.3420   -2.5890    0.0000 C   0  0
   10.6270   -2.1770    0.0000 C   0  0
    9.9130   -2.5890    0.0000 C   0  0
    9.1980   -2.1770    0.0000 C   0  0
    8.4840   -2.5890    0.0000 C   0  0
    7.7690   -2.1770    0.0000 C   0  0
    7.0550   -2.5890    0.0000 C   0  0
    6.3400   -2.1770    0.0000 C   0  0
    5.6260   -2.5890    0.0000 C   0  0
    4.9110   -2.1770    0.0000 C   0  0
    4.1970   -2.5890    0.0000 C   0  0
    3.4820   -2.1770    0.0000 C   0  0
    2.7680   -2.5890    0.0000 C   0  0
    2.7680   -3.4140    0.0000 C   0  0
    2.0530   -3.8270    0.0000 C   0  0
    1.3390   -3.4140    0.0000 O   0  0
    2.0530   -4.6520    0.0000 C   0  0
    1.3390   -5.0640    0.0000 C   0  0
    0.6240   -4.6520    0.0000 O   0  0
   -0.0900   -5.0640    0.0000 C   0  0
   -0.8040   -4.6520    0.0000 O   0  0
   -1.5190   -5.0640    0.0000 C   0  0
   -2.2330   -4.6520    0.0000 C   0  0
   -2.9480   -5.0640    0.0000 O   0  0
   -1.5190   -5.8890    0.0000 C   0  0
   -2.2330   -6.3020    0.0000 O   0  0
   -2.2330   -7.1270    0.0000 C   0  0
   -1.5190   -7.5390    0.0000 O   0  0
   -1.5190   -8.3640    0.0000 C   0  0
   -0.8040   -8.7770    0.0000 C   0  0
   -0.0900   -8.3640    0.0000 O   0  0
   -2.2330   -8.7770    0.0000 C   0  0
   -2.2330   -9.6020    0.0000 O   0  0
   -1.5190  -10.0140    0.0000 C   0  0
   -0.8040   -9.6020    0.0000 O   0  0
   -0.0900  -10.0140    0.0000 C   0  0
    0.6240   -9.6020    0.0000 C   0  0
    1.3390  -10.0140    0.0000 O   0  0
   -0.0900  -10.8390    0.0000 C   0  0
    0.6240  -11.2520    0.0000 O   0  0
   -0.8040  -11.2520    0.0000 C   0  0
   -0.8040  -12.0770    0.0000 O   0  0
   -1.5190  -10.8390    0.0000 C   0  0
   -2.2330  -11.2520    0.0000 O   0  0
   -2.9480   -8.3640    0.0000 C   0  0
   -3.6620   -8.7770    0.0000 O   0  0
   -2.9480   -7.5390    0.0000 C   0  0
   -3.6620   -7.1270    0.0000 O   0  0
   -0.8040   -6.3020    0.0000 C   0  0
   -0.8040   -7.1270    0.0000 O   0  0
   -0.0900   -5.8890    0.0000 C   0  0
    0.6240   -6.3020    0.0000 O   0  0
    2.7680   -5.0640    0.0000 N   0  0
    3.4820   -4.6520    0.0000 C   0  0
    3.4820   -3.8270    0.0000 O   0  0
    4.1970   -5.0640    0.0000 C   0  0
    4.9110   -4.6520    0.0000 C   0  0
    5.6260   -5.0640    0.0000 C   0  0
    6.3400   -4.6520    0.0000 C   0  0
    7.0550   -5.0640    0.0000 C   0  0
    7.7690   -4.6520    0.0000 C   0  0
    8.4840   -5.0640    0.0000 C   0  0
    9.1980   -4.6520    0.0000 C   0  0
    9.9130   -5.0640    0.0000 C   0  0
   10.6270   -4.6520    0.0000 C   0  0
   11.3420   -5.0640    0.0000 C   0  0
   12.0560   -4.6520    0.0000 C   0  0
   12.7700   -5.0640    0.0000 C   0  0
   13.4850   -4.6520    0.0000 C   0  0
   14.2000   -5.0640    0.0000 C   0  0
   14.9140   -4.6520    0.0000 C   0  0
   14.9140   -3.8270    0.0000 C   0  0
   15.6280   -3.4140    0.0000 C   0  0
   15.6280   -2.5890    0.0000 C   0  0
   16.3430   -2.1770    0.0000 C   0  0
   16.3430   -1.3520    0.0000 C   0  0
   17.0570   -0.9390    0.0000 C   0  0
   17.0570   -0.1140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 54  1  0
 19 20  1  0
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 21 22  1  0
 21 52  1  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 50  1  0
 27 28  1  0
 28 29  1  0
 28 48  1  0
 29 30  1  0
 30 31  1  0
 30 33  1  0
 31 32  1  0
 33 34  1  0
 33 46  1  0
 34 35  1  0
 35 36  1  0
 35 44  1  0
 36 37  1  0
 37 38  1  0
 37 40  1  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/24:1(15Z))

> <Source_Id>
HMDB04883

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC

> <MMDid>
13095

> <Molecular_Formula>
C60H111NO18

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1133.780119

$$$$

  SciTegic01210910592D

 81 83  0  0  1  0            999 V2000
   -7.5870   16.6920    0.0000 C   0  0
   -6.8720   16.2790    0.0000 C   0  0
   -6.1580   16.6920    0.0000 C   0  0
   -5.4430   16.2790    0.0000 C   0  0
   -4.7290   16.6920    0.0000 C   0  0
   -4.0140   16.2790    0.0000 C   0  0
   -3.3000   16.6920    0.0000 C   0  0
   -2.5850   16.2790    0.0000 C   0  0
   -1.8710   16.6920    0.0000 C   0  0
   -1.1560   16.2790    0.0000 C   0  0
   -0.4420   16.6920    0.0000 C   0  0
    0.2720   16.2790    0.0000 C   0  0
    0.9870   16.6920    0.0000 C   0  0
    1.7010   16.2790    0.0000 C   0  0
    2.4160   16.6920    0.0000 C   0  0
    3.1300   16.2790    0.0000 C   0  0
    3.8450   16.6920    0.0000 C   0  0
    4.5590   16.2790    0.0000 C   0  0
    5.2740   16.6920    0.0000 C   0  0
    5.9880   16.2790    0.0000 C   0  0
    6.7030   16.6920    0.0000 C   0  0
    7.4170   16.2790    0.0000 C   0  0
    8.1320   16.6920    0.0000 C   0  0
    8.8460   16.2790    0.0000 C   0  0
    9.5610   16.6920    0.0000 C   0  0
   10.2750   16.2790    0.0000 C   0  0
   10.2750   15.4540    0.0000 O   0  0
   10.9900   16.6920    0.0000 N   0  0
   11.7040   16.2790    0.0000 C   0  0
   12.4180   16.6920    0.0000 C   0  0
   13.1330   16.2790    0.0000 O   0  0
   13.8470   16.6920    0.0000 C   0  0
   14.5620   16.2790    0.0000 O   0  0
   15.2760   16.6920    0.0000 C   0  0
   15.9910   16.2790    0.0000 C   0  0
   15.9910   15.4540    0.0000 O   0  0
   15.2760   17.5170    0.0000 C   0  0
   15.9910   17.9290    0.0000 O   0  0
   15.9910   18.7540    0.0000 C   0  0
   15.2760   19.1670    0.0000 O   0  0
   15.2760   19.9920    0.0000 C   0  0
   14.5620   20.4040    0.0000 C   0  0
   13.8470   19.9920    0.0000 O   0  0
   15.9910   20.4040    0.0000 C   0  0
   15.9910   21.2290    0.0000 O   0  0
   15.2760   21.6420    0.0000 C   0  0
   14.5620   21.2290    0.0000 O   0  0
   13.8470   21.6420    0.0000 C   0  0
   13.1330   21.2290    0.0000 C   0  0
   12.4180   21.6420    0.0000 O   0  0
   13.8470   22.4670    0.0000 C   0  0
   13.1330   22.8790    0.0000 O   0  0
   14.5620   22.8790    0.0000 C   0  0
   14.5620   23.7040    0.0000 O   0  0
   15.2760   22.4670    0.0000 C   0  0
   15.9910   22.8790    0.0000 O   0  0
   16.7050   19.9920    0.0000 C   0  0
   17.4200   20.4040    0.0000 O   0  0
   16.7050   19.1670    0.0000 C   0  0
   17.4200   18.7540    0.0000 O   0  0
   14.5620   17.9290    0.0000 C   0  0
   14.5620   18.7540    0.0000 O   0  0
   13.8470   17.5170    0.0000 C   0  0
   13.1330   17.9290    0.0000 O   0  0
   11.7040   15.4540    0.0000 C   0  0
   12.4180   15.0420    0.0000 O   0  0
   10.9900   15.0420    0.0000 C   0  0
   10.9900   14.2170    0.0000 C   0  0
   10.2750   13.8040    0.0000 C   0  0
    9.5610   14.2170    0.0000 C   0  0
    8.8460   13.8040    0.0000 C   0  0
    8.1320   14.2170    0.0000 C   0  0
    7.4170   13.8040    0.0000 C   0  0
    6.7030   14.2170    0.0000 C   0  0
    5.9880   13.8040    0.0000 C   0  0
    5.2740   14.2170    0.0000 C   0  0
    4.5590   13.8040    0.0000 C   0  0
    3.8450   14.2170    0.0000 C   0  0
    3.1300   13.8040    0.0000 C   0  0
    2.4160   14.2170    0.0000 C   0  0
    1.7010   13.8040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 65  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 63  1  0
 33 34  1  0
 34 35  1  0
 34 37  1  0
 35 36  1  0
 37 38  1  0
 37 61  1  0
 38 39  1  0
 39 40  1  0
 39 59  1  0
 40 41  1  0
 41 42  1  0
 41 44  1  0
 42 43  1  0
 44 45  1  0
 44 57  1  0
 45 46  1  0
 46 47  1  0
 46 55  1  0
 47 48  1  0
 48 49  1  0
 48 51  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/26:1(17Z))

> <Source_Id>
HMDB04884

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13096

> <Molecular_Formula>
C62H117NO18

> <H_Count>
117

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1163.827069

$$$$

  SciTegic01210910592D

 79 81  0  0  1  0            999 V2000
   -5.7520   13.3620    0.0000 C   0  0
   -5.0380   13.7740    0.0000 C   0  0
   -4.3240   13.3620    0.0000 C   0  0
   -3.6090   13.7740    0.0000 C   0  0
   -2.8940   13.3620    0.0000 C   0  0
   -2.1800   13.7740    0.0000 C   0  0
   -1.4660   13.3620    0.0000 C   0  0
   -0.7510   13.7740    0.0000 C   0  0
   -0.0370   13.3620    0.0000 C   0  0
    0.6780   13.7740    0.0000 C   0  0
    1.3920   13.3620    0.0000 C   0  0
    2.1070   13.7740    0.0000 C   0  0
    2.8210   13.3620    0.0000 C   0  0
    3.5360   13.7740    0.0000 C   0  0
    4.2500   13.3620    0.0000 C   0  0
    4.9650   13.7740    0.0000 C   0  0
    5.6790   13.3620    0.0000 C   0  0
    6.3940   13.7740    0.0000 C   0  0
    7.1080   13.3620    0.0000 C   0  0
    7.8220   13.7740    0.0000 C   0  0
    8.5370   13.3620    0.0000 C   0  0
    9.2520   13.7740    0.0000 C   0  0
    9.9660   13.3620    0.0000 C   0  0
   10.6800   13.7740    0.0000 C   0  0
   10.6800   14.5990    0.0000 O   0  0
   11.3950   13.3620    0.0000 N   0  0
   12.1090   13.7740    0.0000 C   0  0
   12.8240   13.3620    0.0000 C   0  0
   13.5380   13.7740    0.0000 O   0  0
   14.2530   13.3620    0.0000 C   0  0
   14.2530   12.5360    0.0000 O   0  0
   14.9670   12.1240    0.0000 C   0  0
   14.9670   11.2990    0.0000 C   0  0
   15.6820   10.8860    0.0000 O   0  0
   15.6820   12.5360    0.0000 C   0  0
   16.3960   12.1240    0.0000 O   0  0
   17.1110   12.5360    0.0000 C   0  0
   17.1110   13.3620    0.0000 O   0  0
   17.8250   13.7740    0.0000 C   0  0
   17.8250   14.5990    0.0000 C   0  0
   17.1110   15.0120    0.0000 O   0  0
   18.5400   13.3620    0.0000 C   0  0
   19.2540   13.7740    0.0000 O   0  0
   19.2540   14.5990    0.0000 C   0  0
   18.5400   15.0120    0.0000 O   0  0
   18.5400   15.8360    0.0000 C   0  0
   17.8250   16.2490    0.0000 C   0  0
   17.8250   17.0740    0.0000 O   0  0
   19.2540   16.2490    0.0000 C   0  0
   19.2540   17.0740    0.0000 O   0  0
   19.9680   15.8360    0.0000 C   0  0
   20.6830   16.2490    0.0000 O   0  0
   19.9680   15.0120    0.0000 C   0  0
   20.6830   14.5990    0.0000 O   0  0
   18.5400   12.5360    0.0000 C   0  0
   19.2540   12.1240    0.0000 O   0  0
   17.8250   12.1240    0.0000 C   0  0
   17.8250   11.2990    0.0000 O   0  0
   15.6820   13.3620    0.0000 C   0  0
   16.3960   13.7740    0.0000 O   0  0
   14.9670   13.7740    0.0000 C   0  0
   14.9670   14.5990    0.0000 O   0  0
   12.1090   14.5990    0.0000 C   0  0
   12.8240   15.0120    0.0000 O   0  0
   11.3950   15.0120    0.0000 C   0  0
   11.3950   15.8360    0.0000 C   0  0
   10.6800   16.2490    0.0000 C   0  0
    9.9660   15.8360    0.0000 C   0  0
    9.2520   16.2490    0.0000 C   0  0
    8.5370   15.8360    0.0000 C   0  0
    7.8220   16.2490    0.0000 C   0  0
    7.1080   15.8360    0.0000 C   0  0
    6.3940   16.2490    0.0000 C   0  0
    5.6790   15.8360    0.0000 C   0  0
    4.9650   16.2490    0.0000 C   0  0
    4.2500   15.8360    0.0000 C   0  0
    3.5360   16.2490    0.0000 C   0  0
    2.8210   15.8360    0.0000 C   0  0
    2.1070   16.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
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 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/24:0)

> <Source_Id>
HMDB04886

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13097

> <Molecular_Formula>
C60H113NO18

> <H_Count>
113

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1135.795769

$$$$

  SciTegic01210910592D

 80 82  0  0  1  0            999 V2000
  -13.7470    0.6600    0.0000 C   0  0
  -13.0330    1.0720    0.0000 C   0  0
  -12.3180    0.6600    0.0000 C   0  0
  -11.6040    1.0720    0.0000 C   0  0
  -10.8900    0.6600    0.0000 C   0  0
  -10.1750    1.0720    0.0000 C   0  0
   -9.4610    0.6600    0.0000 C   0  0
   -8.7460    1.0720    0.0000 C   0  0
   -8.0320    0.6600    0.0000 C   0  0
   -7.3170    1.0720    0.0000 C   0  0
   -6.6030    0.6600    0.0000 C   0  0
   -5.8880    1.0720    0.0000 C   0  0
   -5.1740    0.6600    0.0000 C   0  0
   -4.4590    1.0720    0.0000 C   0  0
   -3.7450    0.6600    0.0000 C   0  0
   -3.0300    1.0720    0.0000 C   0  0
   -2.3160    0.6600    0.0000 C   0  0
   -1.6010    1.0720    0.0000 C   0  0
   -0.8870    0.6600    0.0000 C   0  0
   -0.1720    1.0720    0.0000 C   0  0
    0.5420    0.6600    0.0000 C   0  0
    1.2560    1.0720    0.0000 C   0  0
    1.9710    0.6600    0.0000 C   0  0
    2.6850    1.0720    0.0000 C   0  0
    3.4000    0.6600    0.0000 C   0  0
    3.4000   -0.1650    0.0000 O   0  0
    4.1140    1.0720    0.0000 N   0  0
    4.8290    0.6600    0.0000 C   0  0
    5.5430    1.0720    0.0000 C   0  0
    6.2580    0.6600    0.0000 O   0  0
    6.9720    1.0720    0.0000 C   0  0
    7.6870    0.6600    0.0000 O   0  0
    8.4010    1.0720    0.0000 C   0  0
    9.1160    0.6600    0.0000 C   0  0
    9.1160   -0.1650    0.0000 O   0  0
    8.4010    1.8970    0.0000 C   0  0
    9.1160    2.3100    0.0000 O   0  0
    9.8300    1.8970    0.0000 C   0  0
    9.8300    1.0720    0.0000 O   0  0
   10.5450    0.6600    0.0000 C   0  0
   10.5450   -0.1650    0.0000 C   0  0
    9.8300   -0.5780    0.0000 O   0  0
   11.2590    1.0720    0.0000 C   0  0
   11.9740    0.6600    0.0000 O   0  0
   12.6880    1.0720    0.0000 C   0  0
   12.6880    1.8970    0.0000 O   0  0
   13.4020    2.3100    0.0000 C   0  0
   13.4020    3.1350    0.0000 C   0  0
   12.6880    3.5470    0.0000 O   0  0
   14.1170    1.8970    0.0000 C   0  0
   14.8310    2.3100    0.0000 O   0  0
   14.1170    1.0720    0.0000 C   0  0
   14.8310    0.6600    0.0000 O   0  0
   13.4020    0.6600    0.0000 C   0  0
   13.4020   -0.1650    0.0000 O   0  0
   11.2590    1.8970    0.0000 C   0  0
   11.9740    2.3100    0.0000 O   0  0
   10.5450    2.3100    0.0000 C   0  0
   10.5450    3.1350    0.0000 O   0  0
    7.6870    2.3100    0.0000 C   0  0
    7.6870    3.1350    0.0000 O   0  0
    6.9720    1.8970    0.0000 C   0  0
    6.2580    2.3100    0.0000 O   0  0
    4.8290   -0.1650    0.0000 C   0  0
    5.5430   -0.5780    0.0000 O   0  0
    4.1140   -0.5780    0.0000 C   0  0
    4.1140   -1.4030    0.0000 C   0  0
    3.4000   -1.8150    0.0000 C   0  0
    2.6850   -1.4030    0.0000 C   0  0
    1.9710   -1.8150    0.0000 C   0  0
    1.2560   -1.4030    0.0000 C   0  0
    0.5420   -1.8150    0.0000 C   0  0
   -0.1720   -1.4030    0.0000 C   0  0
   -0.8870   -1.8150    0.0000 C   0  0
   -1.6010   -1.4030    0.0000 C   0  0
   -2.3160   -1.8150    0.0000 C   0  0
   -3.0300   -1.4030    0.0000 C   0  0
   -3.7450   -1.8150    0.0000 C   0  0
   -4.4590   -1.4030    0.0000 C   0  0
   -5.1740   -1.8150    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 64  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 62  1  0
 32 33  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 36 60  1  0
 37 38  1  0
 38 39  1  0
 38 58  1  0
 39 40  1  0
 40 41  1  0
 40 43  1  0
 41 42  1  0
 43 44  1  0
 43 56  1  0
 44 45  1  0
 45 46  1  0
 45 54  1  0
 46 47  1  0
 47 48  1  0
 47 50  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
M  END
> <Synonyms>
Trihexosylceramide (d18:1/25:0)

> <Source_Id>
HMDB04887

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13098

> <Molecular_Formula>
C61H115NO18

> <H_Count>
115

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1149.811419

$$$$

  SciTegic01210910592D

 70 72  0  0  1  0            999 V2000
    6.7870   -7.0220    0.0000 C   0  0  1  0  0  0
    6.0730   -6.6100    0.0000 C   0  0
    6.7870   -7.8480    0.0000 O   0  0
    5.3580   -7.0220    0.0000 C   0  0  2  0  0  0
    6.0730   -8.2600    0.0000 C   0  0  1  0  0  0
    5.3580   -7.8480    0.0000 C   0  0  1  0  0  0
    4.6440   -9.0850    0.0000 C   0  0  1  0  0  0
    3.9290   -9.4980    0.0000 C   0  0  1  0  0  0
    5.3580   -9.4980    0.0000 O   0  0
    3.9290  -10.3220    0.0000 C   0  0  2  0  0  0
    5.3580  -10.3220    0.0000 C   0  0  1  0  0  0
    4.6440  -10.7350    0.0000 C   0  0  2  0  0  0
    3.2150  -10.7350    0.0000 O   0  0
    4.6440  -11.5600    0.0000 O   0  0
    6.0730  -10.7350    0.0000 C   0  0
    6.7870  -10.3220    0.0000 O   0  0
    3.2150   -9.0850    0.0000 O   0  0
    4.6440   -8.2600    0.0000 O   0  0
    4.6440   -6.6100    0.0000 O   0  0
    7.5020   -6.6100    0.0000 O   0  0
    6.0730   -9.0850    0.0000 C   0  0
    6.7870   -9.4980    0.0000 O   0  0
    6.0730   -5.7850    0.0000 O   0  0
    8.2160   -7.0220    0.0000 C   0  0
    8.9310   -6.6100    0.0000 C   0  0  1  0  0  0
    8.9310   -5.7850    0.0000 C   0  0  1  0  0  0
    9.6450   -5.3720    0.0000 C   0  0
    9.6450   -4.5480    0.0000 C   0  0
   10.3600   -4.1350    0.0000 C   0  0
   10.3600   -3.3100    0.0000 C   0  0
   11.0740   -2.8980    0.0000 C   0  0
   11.0740   -2.0720    0.0000 C   0  0
   11.7880   -1.6600    0.0000 C   0  0
   11.7880   -0.8350    0.0000 C   0  0
    8.2160   -5.3720    0.0000 O   0  0
    9.6450   -7.0220    0.0000 N   0  0
   10.3600   -6.6100    0.0000 C   0  0
   10.3600   -5.7850    0.0000 O   0  0
   11.0740   -7.0220    0.0000 C   0  0
   11.7880   -6.6100    0.0000 C   0  0
   12.5030   -7.0220    0.0000 C   0  0
   13.2180   -6.6100    0.0000 C   0  0
   13.9320   -7.0220    0.0000 C   0  0
   14.6460   -6.6100    0.0000 C   0  0
   15.3610   -7.0220    0.0000 C   0  0
    5.3580  -11.9720    0.0000 C   0  0  1  0  0  0
    5.3580  -12.7980    0.0000 C   0  0  1  0  0  0
    6.0730  -11.5600    0.0000 O   0  0
    6.0730  -13.2100    0.0000 C   0  0  2  0  0  0
    6.7870  -11.9720    0.0000 C   0  0  1  0  0  0
    6.7870  -12.7980    0.0000 C   0  0  2  0  0  0
    6.0730  -14.0350    0.0000 O   0  0
    7.5020  -13.2100    0.0000 O   0  0
    7.5020  -11.5600    0.0000 C   0  0
    8.2160  -11.9720    0.0000 O   0  0
    4.6440  -13.2100    0.0000 N   0  0
   12.5030   -0.4220    0.0000 C   0  0
   12.5030    0.4020    0.0000 C   0  0
   13.2180    0.8150    0.0000 C   0  0
   13.2180    1.6400    0.0000 C   0  0
   13.9320    2.0520    0.0000 C   0  0
   13.9320    2.8780    0.0000 C   0  0
   16.0750   -6.6100    0.0000 C   0  0
   16.7900   -7.0220    0.0000 C   0  0
   17.5040   -6.6100    0.0000 C   0  0
   18.2190   -7.0220    0.0000 C   0  0
    4.6440  -14.0350    0.0000 C   0  0
    5.3580  -14.4480    0.0000 O   0  0
    3.9290  -14.4480    0.0000 C   0  0
   14.6460    3.2900    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  2  0
 67 69  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/12:0)

> <Source_Id>
HMDB04888

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13099

> <Molecular_Formula>
C50H92N2O18

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.634518

$$$$

  SciTegic01210910592D

 76 78  0  0  1  0            999 V2000
   -3.0530    4.6530    0.0000 C   0  0  2  0  0  0
   -3.7670    5.0650    0.0000 C   0  0  1  0  0  0
   -4.4820    4.6530    0.0000 C   0  0  1  0  0  0
   -4.4820    3.8280    0.0000 C   0  0  2  0  0  0
   -3.7670    3.4150    0.0000 C   0  0  1  0  0  0
   -3.0530    3.8280    0.0000 O   0  0
   -3.0530    1.3530    0.0000 C   0  0  2  0  0  0
   -3.0530    2.1780    0.0000 C   0  0  2  0  0  0
   -2.3380    2.5900    0.0000 C   0  0  1  0  0  0
   -1.6240    2.1780    0.0000 C   0  0  2  0  0  0
   -1.6240    1.3530    0.0000 C   0  0  1  0  0  0
   -2.3380    0.9400    0.0000 O   0  0
   -0.9090    0.9400    0.0000 O   0  0
   -2.3380    3.4150    0.0000 O   0  0
   -3.7670    0.9400    0.0000 C   0  0
   -3.7670    2.5900    0.0000 O   0  0
   -2.3380    5.0650    0.0000 C   0  0
   -3.7670    5.8900    0.0000 O   0  0
   -5.1960    5.0650    0.0000 O   0  0
   -5.1960    3.4150    0.0000 O   0  0
   -0.9090    2.5900    0.0000 O   0  0
   -0.1950    1.3530    0.0000 C   0  0
    0.5200    0.9400    0.0000 C   0  0  1  0  0  0
    0.5200    0.1150    0.0000 C   0  0  1  0  0  0
    1.2340   -0.2970    0.0000 C   0  0
    1.2340   -1.1220    0.0000 C   0  0
    1.9480   -1.5350    0.0000 C   0  0
    1.9480   -2.3600    0.0000 C   0  0
    1.2340   -2.7720    0.0000 C   0  0
    1.2340   -3.5970    0.0000 C   0  0
    0.5200   -4.0100    0.0000 C   0  0
    0.5200   -4.8350    0.0000 C   0  0
   -0.1950   -5.2470    0.0000 C   0  0
   -0.1950   -6.0720    0.0000 C   0  0
   -0.9090   -6.4850    0.0000 C   0  0
   -0.9090   -7.3100    0.0000 C   0  0
   -1.6240   -7.7220    0.0000 C   0  0
   -1.6240   -8.5470    0.0000 C   0  0
   -2.3380   -8.9600    0.0000 C   0  0
    1.2340    1.3530    0.0000 N   0  0
    1.9480    0.9400    0.0000 C   0  0
    2.6630    1.3530    0.0000 C   0  0
    3.3780    0.9400    0.0000 C   0  0
    4.0920    1.3530    0.0000 C   0  0
    4.8060    0.9400    0.0000 C   0  0
    5.5210    1.3530    0.0000 C   0  0
    6.2350    0.9400    0.0000 C   0  0
    6.9500    1.3530    0.0000 C   0  0
    7.6640    0.9400    0.0000 C   0  0
    7.6640    0.1150    0.0000 C   0  0
    6.9500   -0.2970    0.0000 C   0  0
    6.2350    0.1150    0.0000 C   0  0
    5.5210   -0.2970    0.0000 C   0  0
    4.8060    0.1150    0.0000 C   0  0
    4.0920   -0.2970    0.0000 C   0  0
    3.3780    0.1150    0.0000 C   0  0
    2.6630   -0.2970    0.0000 C   0  0
    2.6630   -1.1220    0.0000 C   0  0
    1.9480    0.1150    0.0000 O   0  0
   -0.1950   -0.2970    0.0000 O   0  0
   -3.7670    0.1150    0.0000 O   0  0
   -1.6240    4.6530    0.0000 O   0  0
   -5.9110    6.3030    0.0000 C   0  0  2  0  0  0
   -5.9110    7.1280    0.0000 C   0  0  1  0  0  0
   -5.1960    7.5400    0.0000 C   0  0  1  0  0  0
   -4.4820    7.1280    0.0000 C   0  0  2  0  0  0
   -4.4820    6.3030    0.0000 C   0  0  1  0  0  0
   -5.1960    5.8900    0.0000 O   0  0
   -6.6250    5.8900    0.0000 C   0  0
   -6.6250    5.0650    0.0000 O   0  0
   -6.6250    7.5400    0.0000 O   0  0
   -5.1960    8.3650    0.0000 O   0  0
   -3.7670    7.5400    0.0000 N   0  0
   -3.7670    8.3650    0.0000 C   0  0
   -4.4820    8.7780    0.0000 C   0  0
   -3.0530    8.7780    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 17  1  1
  2  3  1  0
  2 18  1  1
  3  4  1  0
  3 19  1  1
  4  5  1  0
  4 20  1  6
  5  6  1  0
  5 16  1  1
  7  8  1  0
  7 12  1  0
  7 15  1  6
  8  9  1  0
  8 16  1  1
  9 10  1  0
  9 14  1  6
 10 11  1  0
 10 21  1  1
 11 12  1  0
 11 13  1  6
 13 22  1  0
 15 61  1  0
 17 62  1  0
 67 18  1  6
 22 23  1  0
 23 24  1  0
 23 40  1  6
 24 25  1  0
 24 60  1  1
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 41 59  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 63 64  1  0
 63 68  1  0
 63 69  1  6
 64 65  1  0
 64 71  1  6
 65 66  1  0
 65 72  1  6
 66 67  1  0
 66 73  1  1
 67 68  1  0
 69 70  1  0
 73 74  1  0
 74 75  1  0
 74 76  2  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/9Z-18:1)

> <Source_Id>
HMDB04889

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13100

> <Molecular_Formula>
C56H102N2O18

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1090.712768

$$$$

  SciTegic01210910592D

 74 76  0  0  1  0            999 V2000
    7.1190   -7.4400    0.0000 C   0  0  1  0  0  0
    6.4040   -7.0280    0.0000 C   0  0
    7.1190   -8.2650    0.0000 O   0  0
    5.6900   -7.4400    0.0000 C   0  0  2  0  0  0
    6.4040   -8.6780    0.0000 C   0  0  1  0  0  0
    5.6900   -8.2650    0.0000 C   0  0  1  0  0  0
    4.9760   -9.5020    0.0000 C   0  0  1  0  0  0
    4.2610   -9.9150    0.0000 C   0  0  1  0  0  0
    5.6900   -9.9150    0.0000 O   0  0
    4.2610  -10.7400    0.0000 C   0  0  2  0  0  0
    5.6900  -10.7400    0.0000 C   0  0  1  0  0  0
    4.9760  -11.1520    0.0000 C   0  0  2  0  0  0
    3.5470  -11.1520    0.0000 O   0  0
    4.9760  -11.9780    0.0000 O   0  0
    6.4040  -11.1520    0.0000 C   0  0
    7.1190  -10.7400    0.0000 O   0  0
    3.5470   -9.5020    0.0000 O   0  0
    4.9760   -8.6780    0.0000 O   0  0
    4.9760   -7.0280    0.0000 O   0  0
    7.8330   -7.0280    0.0000 O   0  0
    6.4040   -9.5020    0.0000 C   0  0
    7.1190   -9.9150    0.0000 O   0  0
    6.4040   -6.2020    0.0000 O   0  0
    8.5480   -7.4400    0.0000 C   0  0
    9.2620   -7.0280    0.0000 C   0  0  1  0  0  0
    9.2620   -6.2020    0.0000 C   0  0  1  0  0  0
    9.9770   -5.7900    0.0000 C   0  0
    9.9770   -4.9650    0.0000 C   0  0
   10.6910   -4.5520    0.0000 C   0  0
   10.6910   -3.7280    0.0000 C   0  0
   11.4060   -3.3150    0.0000 C   0  0
   11.4060   -2.4900    0.0000 C   0  0
   12.1200   -2.0780    0.0000 C   0  0
   12.1200   -1.2520    0.0000 C   0  0
    8.5480   -5.7900    0.0000 O   0  0
    9.9770   -7.4400    0.0000 N   0  0
   10.6910   -7.0280    0.0000 C   0  0
   10.6910   -6.2020    0.0000 O   0  0
   11.4060   -7.4400    0.0000 C   0  0
   12.1200   -7.0280    0.0000 C   0  0
   12.8350   -7.4400    0.0000 C   0  0
   13.5490   -7.0280    0.0000 C   0  0
   14.2640   -7.4400    0.0000 C   0  0
   14.9780   -7.0280    0.0000 C   0  0
   15.6930   -7.4400    0.0000 C   0  0
    5.6900  -12.3900    0.0000 C   0  0  1  0  0  0
    5.6900  -13.2150    0.0000 C   0  0  1  0  0  0
    6.4040  -11.9780    0.0000 O   0  0
    6.4040  -13.6280    0.0000 C   0  0  2  0  0  0
    7.1190  -12.3900    0.0000 C   0  0  1  0  0  0
    7.1190  -13.2150    0.0000 C   0  0  2  0  0  0
    6.4040  -14.4520    0.0000 O   0  0
    7.8330  -13.6280    0.0000 O   0  0
    7.8330  -11.9780    0.0000 C   0  0
    8.5480  -12.3900    0.0000 O   0  0
    4.9760  -13.6280    0.0000 N   0  0
   12.8350   -0.8400    0.0000 C   0  0
   12.8350   -0.0150    0.0000 C   0  0
   13.5490    0.3980    0.0000 C   0  0
   13.5490    1.2220    0.0000 C   0  0
   14.2640    1.6350    0.0000 C   0  0
   14.2640    2.4600    0.0000 C   0  0
   16.4070   -7.0280    0.0000 C   0  0
   17.1220   -7.4400    0.0000 C   0  0
   17.8360   -7.0280    0.0000 C   0  0
   18.5500   -7.4400    0.0000 C   0  0
    4.9760  -14.4520    0.0000 C   0  0
    5.6900  -14.8650    0.0000 O   0  0
    4.2610  -14.8650    0.0000 C   0  0
   14.9780    2.8720    0.0000 C   0  0
   19.2650   -7.0280    0.0000 C   0  0
   19.9800   -7.4400    0.0000 C   0  0
   20.6940   -7.0280    0.0000 C   0  0
   21.4080   -7.4400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  1
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/16:0)

> <Source_Id>
HMDB04890

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13101

> <Molecular_Formula>
C54H100N2O18

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1064.697118

$$$$

  SciTegic01210910592D

 76 78  0  0  1  0            999 V2000
    7.3000   -7.6820    0.0000 C   0  0  1  0  0  0
    6.5860   -7.2690    0.0000 C   0  0
    7.3000   -8.5070    0.0000 O   0  0
    5.8710   -7.6820    0.0000 C   0  0  2  0  0  0
    6.5860   -8.9190    0.0000 C   0  0  1  0  0  0
    5.8710   -8.5070    0.0000 C   0  0  1  0  0  0
    5.1570   -9.7440    0.0000 C   0  0  1  0  0  0
    4.4420  -10.1570    0.0000 C   0  0  1  0  0  0
    5.8710  -10.1570    0.0000 O   0  0
    4.4420  -10.9820    0.0000 C   0  0  2  0  0  0
    5.8710  -10.9820    0.0000 C   0  0  1  0  0  0
    5.1570  -11.3940    0.0000 C   0  0  2  0  0  0
    3.7280  -11.3940    0.0000 O   0  0
    5.1570  -12.2190    0.0000 O   0  0
    6.5860  -11.3940    0.0000 C   0  0
    7.3000  -10.9820    0.0000 O   0  0
    3.7280   -9.7440    0.0000 O   0  0
    5.1570   -8.9190    0.0000 O   0  0
    5.1570   -7.2690    0.0000 O   0  0
    8.0140   -7.2690    0.0000 O   0  0
    6.5860   -9.7440    0.0000 C   0  0
    7.3000  -10.1570    0.0000 O   0  0
    6.5860   -6.4440    0.0000 O   0  0
    8.7290   -7.6820    0.0000 C   0  0
    9.4430   -7.2690    0.0000 C   0  0  1  0  0  0
    9.4430   -6.4440    0.0000 C   0  0  1  0  0  0
   10.1580   -6.0320    0.0000 C   0  0
   10.1580   -5.2070    0.0000 C   0  0
   10.8720   -4.7940    0.0000 C   0  0
   10.8720   -3.9690    0.0000 C   0  0
   11.5870   -3.5570    0.0000 C   0  0
   11.5870   -2.7320    0.0000 C   0  0
   12.3010   -2.3190    0.0000 C   0  0
   12.3010   -1.4940    0.0000 C   0  0
    8.7290   -6.0320    0.0000 O   0  0
   10.1580   -7.6820    0.0000 N   0  0
   10.8720   -7.2690    0.0000 C   0  0
   10.8720   -6.4440    0.0000 O   0  0
   11.5870   -7.6820    0.0000 C   0  0
   12.3010   -7.2690    0.0000 C   0  0
   13.0160   -7.6820    0.0000 C   0  0
   13.7300   -7.2690    0.0000 C   0  0
   14.4450   -7.6820    0.0000 C   0  0
   15.1590   -7.2690    0.0000 C   0  0
   15.8740   -7.6820    0.0000 C   0  0
    5.8710  -12.6320    0.0000 C   0  0  1  0  0  0
    5.8710  -13.4570    0.0000 C   0  0  1  0  0  0
    6.5860  -12.2190    0.0000 O   0  0
    6.5860  -13.8690    0.0000 C   0  0  2  0  0  0
    7.3000  -12.6320    0.0000 C   0  0  1  0  0  0
    7.3000  -13.4570    0.0000 C   0  0  2  0  0  0
    6.5860  -14.6940    0.0000 O   0  0
    8.0140  -13.8690    0.0000 O   0  0
    8.0140  -12.2190    0.0000 C   0  0
    8.7290  -12.6320    0.0000 O   0  0
    5.1570  -13.8690    0.0000 N   0  0
   13.0160   -1.0820    0.0000 C   0  0
   13.0160   -0.2570    0.0000 C   0  0
   13.7300    0.1560    0.0000 C   0  0
   13.7300    0.9810    0.0000 C   0  0
   14.4450    1.3930    0.0000 C   0  0
   14.4450    2.2180    0.0000 C   0  0
   16.5880   -7.2690    0.0000 C   0  0
   17.3030   -7.6820    0.0000 C   0  0
   18.0170   -7.2690    0.0000 C   0  0
   18.7320   -7.6820    0.0000 C   0  0
    5.1570  -14.6940    0.0000 C   0  0
    5.8710  -15.1070    0.0000 O   0  0
    4.4420  -15.1070    0.0000 C   0  0
   15.1590    2.6310    0.0000 C   0  0
   19.4460   -7.2690    0.0000 C   0  0
   20.1600   -7.6820    0.0000 C   0  0
   20.8750   -7.2690    0.0000 C   0  0
   21.5890   -7.6820    0.0000 C   0  0
   22.3040   -7.2690    0.0000 C   0  0
   23.0180   -7.6820    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/18:0)

> <Source_Id>
HMDB04891

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13102

> <Molecular_Formula>
C56H104N2O18

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.728418

$$$$

  SciTegic01210910592D

 78 80  0  0  1  0            999 V2000
    8.1660   -7.4860    0.0000 C   0  0  1  0  0  0
    7.4510   -7.0740    0.0000 C   0  0
    8.1660   -8.3110    0.0000 O   0  0
    6.7370   -7.4860    0.0000 C   0  0  2  0  0  0
    7.4510   -8.7240    0.0000 C   0  0  1  0  0  0
    6.7370   -8.3110    0.0000 C   0  0  1  0  0  0
    6.0220   -9.5490    0.0000 C   0  0  1  0  0  0
    5.3080   -9.9610    0.0000 C   0  0  1  0  0  0
    6.7370   -9.9610    0.0000 O   0  0
    5.3080  -10.7860    0.0000 C   0  0  2  0  0  0
    6.7370  -10.7860    0.0000 C   0  0  1  0  0  0
    6.0220  -11.1990    0.0000 C   0  0  2  0  0  0
    4.5940  -11.1990    0.0000 O   0  0
    6.0220  -12.0240    0.0000 O   0  0
    7.4510  -11.1990    0.0000 C   0  0
    8.1660  -10.7860    0.0000 O   0  0
    4.5940   -9.5490    0.0000 O   0  0
    6.0220   -8.7240    0.0000 O   0  0
    6.0220   -7.0740    0.0000 O   0  0
    8.8800   -7.0740    0.0000 O   0  0
    7.4510   -9.5490    0.0000 C   0  0
    8.1660   -9.9610    0.0000 O   0  0
    7.4510   -6.2490    0.0000 O   0  0
    9.5950   -7.4860    0.0000 C   0  0
   10.3090   -7.0740    0.0000 C   0  0  1  0  0  0
   10.3090   -6.2490    0.0000 C   0  0  1  0  0  0
   11.0240   -5.8360    0.0000 C   0  0
   11.0240   -5.0110    0.0000 C   0  0
   11.7380   -4.5990    0.0000 C   0  0
   11.7380   -3.7740    0.0000 C   0  0
   12.4530   -3.3610    0.0000 C   0  0
   12.4530   -2.5360    0.0000 C   0  0
   13.1670   -2.1240    0.0000 C   0  0
   13.1670   -1.2990    0.0000 C   0  0
    9.5950   -5.8360    0.0000 O   0  0
   11.0240   -7.4860    0.0000 N   0  0
   11.7380   -7.0740    0.0000 C   0  0
   11.7380   -6.2490    0.0000 O   0  0
   12.4530   -7.4860    0.0000 C   0  0
   13.1670   -7.0740    0.0000 C   0  0
   13.8820   -7.4860    0.0000 C   0  0
   14.5960   -7.0740    0.0000 C   0  0
   15.3110   -7.4860    0.0000 C   0  0
   16.0250   -7.0740    0.0000 C   0  0
   16.7400   -7.4860    0.0000 C   0  0
    6.7370  -12.4360    0.0000 C   0  0  1  0  0  0
    6.7370  -13.2610    0.0000 C   0  0  1  0  0  0
    7.4510  -12.0240    0.0000 O   0  0
    7.4510  -13.6740    0.0000 C   0  0  2  0  0  0
    8.1660  -12.4360    0.0000 C   0  0  1  0  0  0
    8.1660  -13.2610    0.0000 C   0  0  2  0  0  0
    7.4510  -14.4990    0.0000 O   0  0
    8.8800  -13.6740    0.0000 O   0  0
    8.8800  -12.0240    0.0000 C   0  0
    9.5950  -12.4360    0.0000 O   0  0
    6.0220  -13.6740    0.0000 N   0  0
   13.8820   -0.8860    0.0000 C   0  0
   13.8820   -0.0610    0.0000 C   0  0
   14.5960    0.3510    0.0000 C   0  0
   14.5960    1.1760    0.0000 C   0  0
   15.3110    1.5890    0.0000 C   0  0
   15.3110    2.4140    0.0000 C   0  0
   17.4540   -7.0740    0.0000 C   0  0
   18.1680   -7.4860    0.0000 C   0  0
   18.8830   -7.0740    0.0000 C   0  0
   19.5970   -7.4860    0.0000 C   0  0
    6.0220  -14.4990    0.0000 C   0  0
    6.7370  -14.9110    0.0000 O   0  0
    5.3080  -14.9110    0.0000 C   0  0
   16.0250    2.8260    0.0000 C   0  0
   20.3120   -7.0740    0.0000 C   0  0
   21.0260   -7.4860    0.0000 C   0  0
   21.7410   -7.0740    0.0000 C   0  0
   22.4550   -7.4860    0.0000 C   0  0
   23.1700   -7.0740    0.0000 C   0  0
   23.8840   -7.4860    0.0000 C   0  0
   24.5990   -7.0740    0.0000 C   0  0
   25.3130   -7.4860    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  1
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/20:0)

> <Source_Id>
HMDB04892

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13103

> <Molecular_Formula>
C58H108N2O18

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1120.759718

$$$$

  SciTegic01210910592D

 80 82  0  0  1  0            999 V2000
    8.3640   -7.7660    0.0000 C   0  0  1  0  0  0
    7.6500   -7.3540    0.0000 C   0  0
    8.3640   -8.5910    0.0000 O   0  0
    6.9350   -7.7660    0.0000 C   0  0  2  0  0  0
    7.6500   -9.0040    0.0000 C   0  0  1  0  0  0
    6.9350   -8.5910    0.0000 C   0  0  1  0  0  0
    6.2210   -9.8280    0.0000 C   0  0  1  0  0  0
    5.5060  -10.2410    0.0000 C   0  0  1  0  0  0
    6.9350  -10.2410    0.0000 O   0  0
    5.5060  -11.0660    0.0000 C   0  0  2  0  0  0
    6.9350  -11.0660    0.0000 C   0  0  1  0  0  0
    6.2210  -11.4780    0.0000 C   0  0  2  0  0  0
    4.7920  -11.4780    0.0000 O   0  0
    6.2210  -12.3040    0.0000 O   0  0
    7.6500  -11.4780    0.0000 C   0  0
    8.3640  -11.0660    0.0000 O   0  0
    4.7920   -9.8280    0.0000 O   0  0
    6.2210   -9.0040    0.0000 O   0  0
    6.2210   -7.3540    0.0000 O   0  0
    9.0790   -7.3540    0.0000 O   0  0
    7.6500   -9.8280    0.0000 C   0  0
    8.3640  -10.2410    0.0000 O   0  0
    7.6500   -6.5280    0.0000 O   0  0
    9.7930   -7.7660    0.0000 C   0  0
   10.5080   -7.3540    0.0000 C   0  0  1  0  0  0
   10.5080   -6.5280    0.0000 C   0  0  1  0  0  0
   11.2220   -6.1160    0.0000 C   0  0
   11.2220   -5.2910    0.0000 C   0  0
   11.9370   -4.8780    0.0000 C   0  0
   11.9370   -4.0530    0.0000 C   0  0
   12.6510   -3.6410    0.0000 C   0  0
   12.6510   -2.8160    0.0000 C   0  0
   13.3660   -2.4040    0.0000 C   0  0
   13.3660   -1.5780    0.0000 C   0  0
    9.7930   -6.1160    0.0000 O   0  0
   11.2220   -7.7660    0.0000 N   0  0
   11.9370   -7.3540    0.0000 C   0  0
   11.9370   -6.5280    0.0000 O   0  0
   12.6510   -7.7660    0.0000 C   0  0
   13.3660   -7.3540    0.0000 C   0  0
   14.0800   -7.7660    0.0000 C   0  0
   14.7940   -7.3540    0.0000 C   0  0
   15.5090   -7.7660    0.0000 C   0  0
   16.2240   -7.3540    0.0000 C   0  0
   16.9380   -7.7660    0.0000 C   0  0
    6.9350  -12.7160    0.0000 C   0  0  1  0  0  0
    6.9350  -13.5410    0.0000 C   0  0  1  0  0  0
    7.6500  -12.3040    0.0000 O   0  0
    7.6500  -13.9540    0.0000 C   0  0  2  0  0  0
    8.3640  -12.7160    0.0000 C   0  0  1  0  0  0
    8.3640  -13.5410    0.0000 C   0  0  2  0  0  0
    7.6500  -14.7780    0.0000 O   0  0
    9.0790  -13.9540    0.0000 O   0  0
    9.0790  -12.3040    0.0000 C   0  0
    9.7930  -12.7160    0.0000 O   0  0
    6.2210  -13.9540    0.0000 N   0  0
   14.0800   -1.1660    0.0000 C   0  0
   14.0800   -0.3410    0.0000 C   0  0
   14.7940    0.0720    0.0000 C   0  0
   14.7940    0.8960    0.0000 C   0  0
   15.5090    1.3090    0.0000 C   0  0
   15.5090    2.1340    0.0000 C   0  0
   17.6520   -7.3540    0.0000 C   0  0
   18.3670   -7.7660    0.0000 C   0  0
   19.0810   -7.3540    0.0000 C   0  0
   19.7960   -7.7660    0.0000 C   0  0
    6.2210  -14.7780    0.0000 C   0  0
    6.9350  -15.1910    0.0000 O   0  0
    5.5060  -15.1910    0.0000 C   0  0
   16.2240    2.5460    0.0000 C   0  0
   20.5100   -7.3540    0.0000 C   0  0
   21.2250   -7.7660    0.0000 C   0  0
   21.9390   -7.3540    0.0000 C   0  0
   22.6540   -7.7660    0.0000 C   0  0
   23.3680   -7.3540    0.0000 C   0  0
   24.0830   -7.7660    0.0000 C   0  0
   24.7970   -7.3540    0.0000 C   0  0
   25.5120   -7.7660    0.0000 C   0  0
   26.2260   -7.3540    0.0000 C   0  0
   26.9400   -7.7660    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/22:0)

> <Source_Id>
HMDB04893

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13104

> <Molecular_Formula>
C60H112N2O18

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1148.791018

$$$$

  SciTegic01210910592D

 82 84  0  0  1  0            999 V2000
   10.5210   -7.0100    0.0000 C   0  0  1  0  0  0
   10.5210   -6.1850    0.0000 C   0  0
    9.8060   -7.4230    0.0000 O   0  0
    9.8060   -5.7730    0.0000 C   0  0  2  0  0  0
    9.0920   -7.0100    0.0000 C   0  0  1  0  0  0
    9.0920   -6.1850    0.0000 C   0  0  1  0  0  0
    7.6630   -6.1850    0.0000 C   0  0  1  0  0  0
    6.9480   -5.7730    0.0000 C   0  0  1  0  0  0
    7.6630   -7.0100    0.0000 O   0  0
    6.2340   -6.1850    0.0000 C   0  0  2  0  0  0
    6.9480   -7.4230    0.0000 C   0  0  1  0  0  0
    6.2340   -7.0100    0.0000 C   0  0  2  0  0  0
    5.5190   -5.7730    0.0000 O   0  0
    5.5190   -7.4230    0.0000 O   0  0
    6.9480   -8.2480    0.0000 C   0  0
    7.6630   -8.6600    0.0000 O   0  0
    6.9480   -4.9480    0.0000 O   0  0
    8.3770   -5.7730    0.0000 O   0  0
    9.8060   -4.9480    0.0000 O   0  0
   11.2350   -7.4230    0.0000 O   0  0
    8.3770   -7.4230    0.0000 C   0  0
    8.3770   -8.2480    0.0000 O   0  0
   11.2350   -5.7730    0.0000 O   0  0
   11.9500   -7.0100    0.0000 C   0  0
   12.6640   -7.4230    0.0000 C   0  0  1  0  0  0
   12.6640   -8.2480    0.0000 C   0  0  1  0  0  0
   13.3780   -8.6600    0.0000 C   0  0
   13.3780   -9.4850    0.0000 C   0  0
   14.0930   -9.8980    0.0000 C   0  0
   14.8070   -9.4850    0.0000 C   0  0
   15.5220   -9.8980    0.0000 C   0  0
   16.2360   -9.4850    0.0000 C   0  0
   16.9510   -9.8980    0.0000 C   0  0
   17.6650   -9.4850    0.0000 C   0  0
   11.9500   -8.6600    0.0000 O   0  0
   13.3780   -7.0100    0.0000 N   0  0
   14.0930   -7.4230    0.0000 C   0  0
   14.0930   -8.2480    0.0000 O   0  0
   14.8070   -7.0100    0.0000 C   0  0
   15.5220   -7.4230    0.0000 C   0  0
   16.2360   -7.0100    0.0000 C   0  0
   16.9510   -7.4230    0.0000 C   0  0
   17.6650   -7.0100    0.0000 C   0  0
   18.3800   -7.4230    0.0000 C   0  0
   19.0940   -7.0100    0.0000 C   0  0
    5.5190   -8.2480    0.0000 C   0  0  1  0  0  0
    4.8050   -8.6600    0.0000 C   0  0  1  0  0  0
    6.2340   -8.6600    0.0000 O   0  0
    4.8050   -9.4850    0.0000 C   0  0  2  0  0  0
    6.2340   -9.4850    0.0000 C   0  0  1  0  0  0
    5.5190   -9.8980    0.0000 C   0  0  2  0  0  0
    4.0900   -9.8980    0.0000 O   0  0
    5.5190  -10.7230    0.0000 O   0  0
    6.9480   -9.8980    0.0000 C   0  0
    6.9480  -10.7230    0.0000 O   0  0
    4.0900   -8.2480    0.0000 N   0  0
   18.3800   -9.8980    0.0000 C   0  0
   19.0940   -9.4850    0.0000 C   0  0
   19.8090   -9.8980    0.0000 C   0  0
   20.5230   -9.4850    0.0000 C   0  0
   21.2380   -9.8980    0.0000 C   0  0
   21.9520   -9.4850    0.0000 C   0  0
   19.8090   -7.4230    0.0000 C   0  0
   20.5230   -7.0100    0.0000 C   0  0
   21.2380   -7.4230    0.0000 C   0  0
   21.9520   -7.0100    0.0000 C   0  0
    3.3760   -8.6600    0.0000 C   0  0
    3.3760   -9.4850    0.0000 O   0  0
    2.6610   -8.2480    0.0000 C   0  0
   22.6670   -7.4230    0.0000 C   0  0
   23.3810   -7.0100    0.0000 C   0  0
   24.0960   -7.4230    0.0000 C   0  0
   24.0960   -8.2480    0.0000 C   0  0
   23.3810   -8.6600    0.0000 C   0  0
   22.6670   -8.2480    0.0000 C   0  0
   21.9520   -8.6600    0.0000 C   0  0
   21.2380   -8.2480    0.0000 C   0  0
   20.5230   -8.6600    0.0000 C   0  0
   19.8090   -8.2480    0.0000 C   0  0
   19.0940   -8.6600    0.0000 C   0  0
   18.3800   -8.2480    0.0000 C   0  0
   22.6670   -9.8980    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  6
 26 27  1  0
 26 35  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 82  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 70  1  0
 67 68  2  0
 67 69  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04894

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13105

> <Molecular_Formula>
C62H114N2O18

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1174.806668

$$$$

  SciTegic01210910592D

 84 86  0  0  1  0            999 V2000
   10.3220   -7.3280    0.0000 C   0  0  1  0  0  0
   10.3220   -6.5030    0.0000 C   0  0
    9.6070   -7.7410    0.0000 O   0  0
    9.6070   -6.0910    0.0000 C   0  0  2  0  0  0
    8.8930   -7.3280    0.0000 C   0  0  1  0  0  0
    8.8930   -6.5030    0.0000 C   0  0  1  0  0  0
    7.4640   -6.5030    0.0000 C   0  0  1  0  0  0
    6.7490   -6.0910    0.0000 C   0  0  1  0  0  0
    7.4640   -7.3280    0.0000 O   0  0
    6.0350   -6.5030    0.0000 C   0  0  2  0  0  0
    6.7490   -7.7410    0.0000 C   0  0  1  0  0  0
    6.0350   -7.3280    0.0000 C   0  0  2  0  0  0
    5.3200   -6.0910    0.0000 O   0  0
    5.3200   -7.7410    0.0000 O   0  0
    6.7490   -8.5660    0.0000 C   0  0
    7.4640   -8.9780    0.0000 O   0  0
    6.7490   -5.2660    0.0000 O   0  0
    8.1780   -6.0910    0.0000 O   0  0
    9.6070   -5.2660    0.0000 O   0  0
   11.0360   -7.7410    0.0000 O   0  0
    8.1780   -7.7410    0.0000 C   0  0
    8.1780   -8.5660    0.0000 O   0  0
   11.0360   -6.0910    0.0000 O   0  0
   11.7500   -7.3280    0.0000 C   0  0
   12.4650   -7.7410    0.0000 C   0  0  1  0  0  0
   12.4650   -8.5660    0.0000 C   0  0  1  0  0  0
   13.1790   -8.9780    0.0000 C   0  0
   13.1790   -9.8030    0.0000 C   0  0
   13.8940  -10.2160    0.0000 C   0  0
   14.6080   -9.8030    0.0000 C   0  0
   15.3230  -10.2160    0.0000 C   0  0
   16.0370   -9.8030    0.0000 C   0  0
   16.7520  -10.2160    0.0000 C   0  0
   17.4660   -9.8030    0.0000 C   0  0
   11.7500   -8.9780    0.0000 O   0  0
   13.1790   -7.3280    0.0000 N   0  0
   13.8940   -7.7410    0.0000 C   0  0
   13.8940   -8.5660    0.0000 O   0  0
   14.6080   -7.3280    0.0000 C   0  0
   15.3230   -7.7410    0.0000 C   0  0
   16.0370   -7.3280    0.0000 C   0  0
   16.7520   -7.7410    0.0000 C   0  0
   17.4660   -7.3280    0.0000 C   0  0
   18.1810   -7.7410    0.0000 C   0  0
   18.8950   -7.3280    0.0000 C   0  0
    5.3200   -8.5660    0.0000 C   0  0  1  0  0  0
    4.6060   -8.9780    0.0000 C   0  0  1  0  0  0
    6.0350   -8.9780    0.0000 O   0  0
    4.6060   -9.8030    0.0000 C   0  0  2  0  0  0
    6.0350   -9.8030    0.0000 C   0  0  1  0  0  0
    5.3200  -10.2160    0.0000 C   0  0  2  0  0  0
    3.8910  -10.2160    0.0000 O   0  0
    5.3200  -11.0410    0.0000 O   0  0
    6.7490  -10.2160    0.0000 C   0  0
    6.7490  -11.0410    0.0000 O   0  0
    3.8910   -8.5660    0.0000 N   0  0
   18.1810  -10.2160    0.0000 C   0  0
   18.8950   -9.8030    0.0000 C   0  0
   19.6100  -10.2160    0.0000 C   0  0
   20.3240   -9.8030    0.0000 C   0  0
   21.0390  -10.2160    0.0000 C   0  0
   21.7530   -9.8030    0.0000 C   0  0
   19.6100   -7.7410    0.0000 C   0  0
   20.3240   -7.3280    0.0000 C   0  0
   21.0390   -7.7410    0.0000 C   0  0
   21.7530   -7.3280    0.0000 C   0  0
    3.1770   -8.9780    0.0000 C   0  0
    3.1770   -9.8030    0.0000 O   0  0
    2.4620   -8.5660    0.0000 C   0  0
   22.4680  -10.2160    0.0000 C   0  0
   22.4680   -7.7410    0.0000 C   0  0
   23.1820   -7.3280    0.0000 C   0  0
   23.8960   -7.7410    0.0000 C   0  0
   24.6110   -7.3280    0.0000 C   0  0
   25.3250   -7.7410    0.0000 C   0  0
   25.3250   -8.5660    0.0000 C   0  0
   24.6110   -8.9780    0.0000 C   0  0
   23.8960   -8.5660    0.0000 C   0  0
   23.1820   -8.9780    0.0000 C   0  0
   22.4680   -8.5660    0.0000 C   0  0
   21.7530   -8.9780    0.0000 C   0  0
   21.0390   -8.5660    0.0000 C   0  0
   20.3240   -8.9780    0.0000 C   0  0
   19.6100   -8.5660    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  6
 26 27  1  0
 26 35  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/26:1(17Z))

> <Source_Id>
HMDB04895

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13106

> <Molecular_Formula>
C64H118N2O18

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1202.837968

$$$$

  SciTegic01210910592D

 84 86  0  0  1  0            999 V2000
    8.7840   -8.3750    0.0000 C   0  0  1  0  0  0
    8.0690   -7.9630    0.0000 C   0  0
    8.7840   -9.2000    0.0000 O   0  0
    7.3550   -8.3750    0.0000 C   0  0  2  0  0  0
    8.0690   -9.6130    0.0000 C   0  0  1  0  0  0
    7.3550   -9.2000    0.0000 C   0  0  1  0  0  0
    6.6400  -10.4380    0.0000 C   0  0  1  0  0  0
    5.9260  -10.8500    0.0000 C   0  0  1  0  0  0
    7.3550  -10.8500    0.0000 O   0  0
    5.9260  -11.6750    0.0000 C   0  0  2  0  0  0
    7.3550  -11.6750    0.0000 C   0  0  1  0  0  0
    6.6400  -12.0880    0.0000 C   0  0  2  0  0  0
    5.2110  -12.0880    0.0000 O   0  0
    6.6400  -12.9130    0.0000 O   0  0
    8.0690  -12.0880    0.0000 C   0  0
    8.7840  -11.6750    0.0000 O   0  0
    5.2110  -10.4380    0.0000 O   0  0
    6.6400   -9.6130    0.0000 O   0  0
    6.6400   -7.9630    0.0000 O   0  0
    9.4980   -7.9630    0.0000 O   0  0
    8.0690  -10.4380    0.0000 C   0  0
    8.7840  -10.8500    0.0000 O   0  0
    8.0690   -7.1380    0.0000 O   0  0
   10.2130   -8.3750    0.0000 C   0  0
   10.9270   -7.9630    0.0000 C   0  0  1  0  0  0
   10.9270   -7.1380    0.0000 C   0  0  1  0  0  0
   11.6420   -6.7250    0.0000 C   0  0
   11.6420   -5.9000    0.0000 C   0  0
   12.3560   -5.4880    0.0000 C   0  0
   12.3560   -4.6630    0.0000 C   0  0
   13.0710   -4.2500    0.0000 C   0  0
   13.0710   -3.4250    0.0000 C   0  0
   13.7850   -3.0130    0.0000 C   0  0
   13.7850   -2.1880    0.0000 C   0  0
   10.2130   -6.7250    0.0000 O   0  0
   11.6420   -8.3750    0.0000 N   0  0
   12.3560   -7.9630    0.0000 C   0  0
   12.3560   -7.1380    0.0000 O   0  0
   13.0710   -8.3750    0.0000 C   0  0
   13.7850   -7.9630    0.0000 C   0  0
   14.5000   -8.3750    0.0000 C   0  0
   15.2140   -7.9630    0.0000 C   0  0
   15.9280   -8.3750    0.0000 C   0  0
   16.6430   -7.9630    0.0000 C   0  0
   17.3570   -8.3750    0.0000 C   0  0
    7.3550  -13.3250    0.0000 C   0  0  1  0  0  0
    7.3550  -14.1500    0.0000 C   0  0  1  0  0  0
    8.0690  -12.9130    0.0000 O   0  0
    8.0690  -14.5630    0.0000 C   0  0  2  0  0  0
    8.7840  -13.3250    0.0000 C   0  0  1  0  0  0
    8.7840  -14.1500    0.0000 C   0  0  2  0  0  0
    8.0690  -15.3880    0.0000 O   0  0
    9.4980  -14.5630    0.0000 O   0  0
    9.4980  -12.9130    0.0000 C   0  0
   10.2130  -13.3250    0.0000 O   0  0
    6.6400  -14.5630    0.0000 N   0  0
   14.5000   -1.7750    0.0000 C   0  0
   14.5000   -0.9500    0.0000 C   0  0
   15.2140   -0.5380    0.0000 C   0  0
   15.2140    0.2870    0.0000 C   0  0
   15.9280    0.7000    0.0000 C   0  0
   15.9280    1.5250    0.0000 C   0  0
   18.0720   -7.9630    0.0000 C   0  0
   18.7860   -8.3750    0.0000 C   0  0
   19.5010   -7.9630    0.0000 C   0  0
   20.2150   -8.3750    0.0000 C   0  0
    6.6400  -15.3880    0.0000 C   0  0
    7.3550  -15.8000    0.0000 O   0  0
    5.9260  -15.8000    0.0000 C   0  0
   16.6430    1.9370    0.0000 C   0  0
   20.9300   -7.9630    0.0000 C   0  0
   21.6440   -8.3750    0.0000 C   0  0
   22.3590   -7.9630    0.0000 C   0  0
   23.0730   -8.3750    0.0000 C   0  0
   23.7880   -7.9630    0.0000 C   0  0
   24.5020   -8.3750    0.0000 C   0  0
   25.2170   -7.9630    0.0000 C   0  0
   25.9310   -8.3750    0.0000 C   0  0
   26.6460   -7.9630    0.0000 C   0  0
   27.3600   -8.3750    0.0000 C   0  0
   28.0740   -7.9630    0.0000 C   0  0
   28.7890   -8.3750    0.0000 C   0  0
   29.5030   -7.9630    0.0000 C   0  0
   30.2180   -8.3750    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  1
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/26:0)

> <Source_Id>
HMDB04896

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13107

> <Molecular_Formula>
C64H120N2O18

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1204.853618

$$$$

  SciTegic01210910592D

 82 84  0  0  1  0            999 V2000
    8.5700   -8.0630    0.0000 C   0  0  1  0  0  0
    7.8560   -7.6500    0.0000 C   0  0
    8.5700   -8.8880    0.0000 O   0  0
    7.1420   -8.0630    0.0000 C   0  0  2  0  0  0
    7.8560   -9.3000    0.0000 C   0  0  1  0  0  0
    7.1420   -8.8880    0.0000 C   0  0  1  0  0  0
    6.4270  -10.1250    0.0000 C   0  0  1  0  0  0
    5.7120  -10.5380    0.0000 C   0  0  1  0  0  0
    7.1420  -10.5380    0.0000 O   0  0
    5.7120  -11.3630    0.0000 C   0  0  2  0  0  0
    7.1420  -11.3630    0.0000 C   0  0  1  0  0  0
    6.4270  -11.7750    0.0000 C   0  0  2  0  0  0
    4.9980  -11.7750    0.0000 O   0  0
    6.4270  -12.6000    0.0000 O   0  0
    7.8560  -11.7750    0.0000 C   0  0
    8.5700  -11.3630    0.0000 O   0  0
    4.9980  -10.1250    0.0000 O   0  0
    6.4270   -9.3000    0.0000 O   0  0
    6.4270   -7.6500    0.0000 O   0  0
    9.2850   -7.6500    0.0000 O   0  0
    7.8560  -10.1250    0.0000 C   0  0
    8.5700  -10.5380    0.0000 O   0  0
    7.8560   -6.8250    0.0000 O   0  0
    9.9990   -8.0630    0.0000 C   0  0
   10.7140   -7.6500    0.0000 C   0  0  1  0  0  0
   10.7140   -6.8250    0.0000 C   0  0  1  0  0  0
   11.4280   -6.4130    0.0000 C   0  0
   11.4280   -5.5880    0.0000 C   0  0
   12.1430   -5.1750    0.0000 C   0  0
   12.1430   -4.3500    0.0000 C   0  0
   12.8570   -3.9380    0.0000 C   0  0
   12.8570   -3.1130    0.0000 C   0  0
   13.5720   -2.7000    0.0000 C   0  0
   13.5720   -1.8750    0.0000 C   0  0
    9.9990   -6.4130    0.0000 O   0  0
   11.4280   -8.0630    0.0000 N   0  0
   12.1430   -7.6500    0.0000 C   0  0
   12.1430   -6.8250    0.0000 O   0  0
   12.8570   -8.0630    0.0000 C   0  0
   13.5720   -7.6500    0.0000 C   0  0
   14.2860   -8.0630    0.0000 C   0  0
   15.0010   -7.6500    0.0000 C   0  0
   15.7150   -8.0630    0.0000 C   0  0
   16.4300   -7.6500    0.0000 C   0  0
   17.1440   -8.0630    0.0000 C   0  0
    7.1420  -13.0130    0.0000 C   0  0  1  0  0  0
    7.1420  -13.8380    0.0000 C   0  0  1  0  0  0
    7.8560  -12.6000    0.0000 O   0  0
    7.8560  -14.2500    0.0000 C   0  0  2  0  0  0
    8.5700  -13.0130    0.0000 C   0  0  1  0  0  0
    8.5700  -13.8380    0.0000 C   0  0  2  0  0  0
    7.8560  -15.0750    0.0000 O   0  0
    9.2850  -14.2500    0.0000 O   0  0
    9.2850  -12.6000    0.0000 C   0  0
    9.9990  -13.0130    0.0000 O   0  0
    6.4270  -14.2500    0.0000 N   0  0
   14.2860   -1.4630    0.0000 C   0  0
   14.2860   -0.6380    0.0000 C   0  0
   15.0010   -0.2250    0.0000 C   0  0
   15.0010    0.6000    0.0000 C   0  0
   15.7150    1.0120    0.0000 C   0  0
   15.7150    1.8370    0.0000 C   0  0
   17.8580   -7.6500    0.0000 C   0  0
   18.5730   -8.0630    0.0000 C   0  0
   19.2880   -7.6500    0.0000 C   0  0
   20.0020   -8.0630    0.0000 C   0  0
    6.4270  -15.0750    0.0000 C   0  0
    7.1420  -15.4880    0.0000 O   0  0
    5.7120  -15.4880    0.0000 C   0  0
   16.4300    2.2500    0.0000 C   0  0
   20.7160   -7.6500    0.0000 C   0  0
   21.4310   -8.0630    0.0000 C   0  0
   22.1450   -7.6500    0.0000 C   0  0
   22.8600   -8.0630    0.0000 C   0  0
   23.5740   -7.6500    0.0000 C   0  0
   24.2890   -8.0630    0.0000 C   0  0
   25.0030   -7.6500    0.0000 C   0  0
   25.7180   -8.0630    0.0000 C   0  0
   26.4320   -7.6500    0.0000 C   0  0
   27.1470   -8.0630    0.0000 C   0  0
   27.8610   -7.6500    0.0000 C   0  0
   28.5760   -8.0630    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
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 25 36  1  1
 26 27  1  0
 26 35  1  6
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
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 63 64  1  0
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 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/24:0)

> <Source_Id>
HMDB04897

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13108

> <Molecular_Formula>
C62H116N2O18

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1176.822318

$$$$

  SciTegic01210910592D

 83 85  0  0  1  0            999 V2000
   10.6240   -7.3910    0.0000 C   0  0  1  0  0  0
   10.6240   -6.5660    0.0000 C   0  0
    9.9090   -7.8030    0.0000 O   0  0
    9.9090   -6.1530    0.0000 C   0  0  2  0  0  0
    9.1950   -7.3910    0.0000 C   0  0  1  0  0  0
    9.1950   -6.5660    0.0000 C   0  0  1  0  0  0
    7.7660   -6.5660    0.0000 C   0  0  1  0  0  0
    7.0520   -6.1530    0.0000 C   0  0  1  0  0  0
    7.7660   -7.3910    0.0000 O   0  0
    6.3370   -6.5660    0.0000 C   0  0  2  0  0  0
    7.0520   -7.8030    0.0000 C   0  0  1  0  0  0
    6.3370   -7.3910    0.0000 C   0  0  2  0  0  0
    5.6220   -6.1530    0.0000 O   0  0
    5.6220   -7.8030    0.0000 O   0  0
    7.0520   -8.6280    0.0000 C   0  0
    7.7660   -9.0410    0.0000 O   0  0
    7.0520   -5.3280    0.0000 O   0  0
    8.4800   -6.1530    0.0000 O   0  0
    9.9090   -5.3280    0.0000 O   0  0
   11.3380   -7.8030    0.0000 O   0  0
    8.4800   -7.8030    0.0000 C   0  0
    8.4800   -8.6280    0.0000 O   0  0
   11.3380   -6.1530    0.0000 O   0  0
   12.0530   -7.3910    0.0000 C   0  0
   12.7670   -7.8030    0.0000 C   0  0  1  0  0  0
   12.7670   -8.6280    0.0000 C   0  0  1  0  0  0
   13.4820   -9.0410    0.0000 C   0  0
   13.4820   -9.8660    0.0000 C   0  0
   14.1960  -10.2780    0.0000 C   0  0
   14.9110   -9.8660    0.0000 C   0  0
   15.6250  -10.2780    0.0000 C   0  0
   16.3400   -9.8660    0.0000 C   0  0
   17.0540  -10.2780    0.0000 C   0  0
   17.7680   -9.8660    0.0000 C   0  0
   12.0530   -9.0410    0.0000 O   0  0
   13.4820   -7.3910    0.0000 N   0  0
   14.1960   -7.8030    0.0000 C   0  0
   14.1960   -8.6280    0.0000 O   0  0
   14.9110   -7.3910    0.0000 C   0  0
   15.6250   -7.8030    0.0000 C   0  0
   16.3400   -7.3910    0.0000 C   0  0
   17.0540   -7.8030    0.0000 C   0  0
   17.7680   -7.3910    0.0000 C   0  0
   18.4830   -7.8030    0.0000 C   0  0
   19.1980   -7.3910    0.0000 C   0  0
    5.6220   -8.6280    0.0000 C   0  0  1  0  0  0
    4.9080   -9.0410    0.0000 C   0  0  1  0  0  0
    6.3370   -9.0410    0.0000 O   0  0
    4.9080   -9.8660    0.0000 C   0  0  2  0  0  0
    6.3370   -9.8660    0.0000 C   0  0  1  0  0  0
    5.6220  -10.2780    0.0000 C   0  0  2  0  0  0
    4.1940  -10.2780    0.0000 O   0  0
    5.6220  -11.1030    0.0000 O   0  0
    7.0520  -10.2780    0.0000 C   0  0
    7.0520  -11.1030    0.0000 O   0  0
    4.1940   -8.6280    0.0000 N   0  0
   18.4830  -10.2780    0.0000 C   0  0
   19.1980   -9.8660    0.0000 C   0  0
   19.9120  -10.2780    0.0000 C   0  0
   20.6260   -9.8660    0.0000 C   0  0
   21.3410  -10.2780    0.0000 C   0  0
   22.0550   -9.8660    0.0000 C   0  0
   19.9120   -7.8030    0.0000 C   0  0
   20.6260   -7.3910    0.0000 C   0  0
   21.3410   -7.8030    0.0000 C   0  0
   22.0550   -7.3910    0.0000 C   0  0
    3.4790   -9.0410    0.0000 C   0  0
    3.4790   -9.8660    0.0000 O   0  0
    2.7650   -8.6280    0.0000 C   0  0
   22.7700  -10.2780    0.0000 C   0  0
   22.7700   -7.8030    0.0000 C   0  0
   23.4840   -7.3910    0.0000 C   0  0
   24.1990   -7.8030    0.0000 C   0  0
   24.9130   -7.3910    0.0000 C   0  0
   25.6280   -7.8030    0.0000 C   0  0
   26.3420   -7.3910    0.0000 C   0  0
   27.0570   -7.8030    0.0000 C   0  0
   27.7710   -7.3910    0.0000 C   0  0
   28.4860   -7.8030    0.0000 C   0  0
   29.2000   -7.3910    0.0000 C   0  0
   29.9140   -7.8030    0.0000 C   0  0
   30.6290   -7.3910    0.0000 C   0  0
   31.3440   -7.8030    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
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  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
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 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
M  END
> <Synonyms>
Ganglioside GA2 (d18:1/25:0)

> <Source_Id>
HMDB04898

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA2 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13109

> <Molecular_Formula>
C63H118N2O18

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1190.837968

$$$$

  SciTegic01210910592D

 81 84  0  0  1  0            999 V2000
    9.3050   -6.1320    0.0000 C   0  0  1  0  0  0
    8.5910   -5.7190    0.0000 C   0  0
    9.3050   -6.9560    0.0000 O   0  0
    7.8760   -6.1320    0.0000 C   0  0  2  0  0  0
    8.5910   -7.3690    0.0000 C   0  0  1  0  0  0
    7.8760   -6.9560    0.0000 C   0  0  1  0  0  0
    7.1620   -8.1940    0.0000 C   0  0  1  0  0  0
    6.4470   -8.6060    0.0000 C   0  0  1  0  0  0
    7.8760   -8.6060    0.0000 O   0  0
    6.4470   -9.4320    0.0000 C   0  0  2  0  0  0
    7.8760   -9.4320    0.0000 C   0  0  1  0  0  0
    7.1620   -9.8440    0.0000 C   0  0  2  0  0  0
    5.7330   -9.8440    0.0000 O   0  0
    7.1620  -10.6690    0.0000 O   0  0
    8.5910   -9.8440    0.0000 C   0  0
    9.3050   -9.4320    0.0000 O   0  0
    5.7330   -8.1940    0.0000 O   0  0
    7.1620   -7.3690    0.0000 O   0  0
    7.1620   -5.7190    0.0000 O   0  0
   10.0200   -5.7190    0.0000 O   0  0
    8.5910   -8.1940    0.0000 C   0  0
    9.3050   -8.6060    0.0000 O   0  0
    8.5910   -4.8940    0.0000 O   0  0
   10.7340   -6.1320    0.0000 C   0  0
   11.4490   -5.7190    0.0000 C   0  0  1  0  0  0
   11.4490   -4.8940    0.0000 C   0  0  1  0  0  0
   12.1630   -4.4820    0.0000 C   0  0
   12.1630   -3.6560    0.0000 C   0  0
   12.8780   -3.2440    0.0000 C   0  0
   12.8780   -2.4190    0.0000 C   0  0
   13.5920   -2.0060    0.0000 C   0  0
   13.5920   -1.1820    0.0000 C   0  0
   14.3060   -0.7690    0.0000 C   0  0
   14.3060    0.0560    0.0000 C   0  0
   10.7340   -4.4820    0.0000 O   0  0
   12.1630   -6.1320    0.0000 N   0  0
   12.8780   -5.7190    0.0000 C   0  0
   12.8780   -4.8940    0.0000 O   0  0
   13.5920   -6.1320    0.0000 C   0  0
   14.3060   -5.7190    0.0000 C   0  0
   15.0210   -6.1320    0.0000 C   0  0
   15.7360   -5.7190    0.0000 C   0  0
   16.4500   -6.1320    0.0000 C   0  0
   17.1640   -5.7190    0.0000 C   0  0
   17.8790   -6.1320    0.0000 C   0  0
    7.8760  -11.0820    0.0000 C   0  0  1  0  0  0
    7.8760  -11.9060    0.0000 C   0  0  1  0  0  0
    8.5910  -10.6690    0.0000 O   0  0
    8.5910  -12.3190    0.0000 C   0  0  2  0  0  0
    9.3050  -11.0820    0.0000 C   0  0  1  0  0  0
    9.3050  -11.9060    0.0000 C   0  0  2  0  0  0
    8.5910  -13.1440    0.0000 O   0  0
   10.0200  -12.3190    0.0000 O   0  0
   10.0200  -10.6690    0.0000 C   0  0
   10.7340  -11.0820    0.0000 O   0  0
    7.1620  -12.3190    0.0000 N   0  0
   15.0210    0.4680    0.0000 C   0  0
   15.0210    1.2940    0.0000 C   0  0
   15.7360    1.7060    0.0000 C   0  0
   15.7360    2.5310    0.0000 C   0  0
   16.4500    2.9440    0.0000 C   0  0
   16.4500    3.7680    0.0000 C   0  0
   18.5930   -5.7190    0.0000 C   0  0
   19.3080   -6.1320    0.0000 C   0  0
   20.0220   -5.7190    0.0000 C   0  0
   20.7370   -6.1320    0.0000 C   0  0
    7.1620  -13.1440    0.0000 C   0  0
    7.8760  -13.5560    0.0000 O   0  0
    6.4470  -13.5560    0.0000 C   0  0
   17.1640    4.1810    0.0000 C   0  0
    9.3050  -13.5560    0.0000 C   0  0  1  0  0  0
    9.3050  -14.3820    0.0000 C   0  0  1  0  0  0
   10.0200  -13.1440    0.0000 O   0  0
   10.0200  -14.7940    0.0000 C   0  0  2  0  0  0
   10.7340  -13.5560    0.0000 C   0  0  1  0  0  0
   10.7340  -14.3820    0.0000 C   0  0  2  0  0  0
   10.0200  -15.6190    0.0000 O   0  0
   11.4490  -14.7940    0.0000 O   0  0
   11.4490  -13.1440    0.0000 C   0  0
   12.1630  -13.5560    0.0000 O   0  0
    8.5910  -14.7940    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  1
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 71 52  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 81  1  1
 73 75  1  0
 74 76  1  0
 74 77  1  6
 75 76  1  0
 75 79  1  6
 76 78  1  6
 79 80  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/12:0)

> <Source_Id>
HMDB04900

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)N
C(=O)CCCCCCCCCCC

> <MMDid>
13110

> <Molecular_Formula>
C56H102N2O23

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1170.687343

$$$$

  SciTegic01210910592D

 87 90  0  0  1  0            999 V2000
    5.6460  -12.0760    0.0000 C   0  0  2  0  0  0
    4.9310  -12.4890    0.0000 C   0  0  1  0  0  0
    4.2170  -12.0760    0.0000 C   0  0  1  0  0  0
    4.2170  -11.2510    0.0000 C   0  0  2  0  0  0
    4.9310  -10.8390    0.0000 C   0  0  1  0  0  0
    5.6460  -11.2510    0.0000 O   0  0
    7.0750   -9.6010    0.0000 C   0  0  2  0  0  0
    6.3600  -10.0140    0.0000 C   0  0  1  0  0  0
    5.6460   -9.6010    0.0000 C   0  0  1  0  0  0
    5.6460   -8.7760    0.0000 C   0  0  2  0  0  0
    6.3600   -8.3640    0.0000 C   0  0  1  0  0  0
    7.0750   -8.7760    0.0000 O   0  0
    7.7890   -7.5390    0.0000 C   0  0  2  0  0  0
    7.0750   -7.1260    0.0000 C   0  0  1  0  0  0
    7.0750   -6.3010    0.0000 C   0  0  1  0  0  0
    7.7890   -5.8890    0.0000 C   0  0  2  0  0  0
    8.5040   -6.3010    0.0000 C   0  0  1  0  0  0
    8.5040   -7.1260    0.0000 O   0  0
    9.9330   -7.1260    0.0000 C   0  0  2  0  0  0
    9.9330   -6.3010    0.0000 C   0  0  2  0  0  0
   10.6470   -5.8890    0.0000 C   0  0  1  0  0  0
   11.3620   -6.3010    0.0000 C   0  0  2  0  0  0
   11.3620   -7.1260    0.0000 C   0  0  1  0  0  0
   10.6470   -7.5390    0.0000 O   0  0
    6.3600  -12.4890    0.0000 C   0  0
    4.9310  -13.3140    0.0000 O   0  0
    3.5020  -12.4890    0.0000 O   0  0
    4.9310  -10.0140    0.0000 O   0  0
    6.3600  -10.8390    0.0000 O   0  0
    7.7890  -10.0140    0.0000 C   0  0
    6.3600   -7.5390    0.0000 O   0  0
    7.7890   -8.3640    0.0000 C   0  0
    6.3600   -5.8890    0.0000 O   0  0
    9.2180   -5.8890    0.0000 O   0  0
    9.2180   -7.5390    0.0000 C   0  0
   10.6470   -5.0640    0.0000 O   0  0
   12.0760   -7.5390    0.0000 O   0  0
   12.0760   -5.8890    0.0000 O   0  0
    7.7890   -5.0640    0.0000 O   0  0
    4.9310   -8.3640    0.0000 N   0  0
    3.5020  -10.8390    0.0000 O   0  0
    4.2170   -8.7760    0.0000 C   0  0
    4.2170   -9.6010    0.0000 O   0  0
    3.5020   -8.3640    0.0000 C   0  0
    7.0750  -12.0760    0.0000 O   0  0
    8.5040   -9.6010    0.0000 O   0  0
    8.5040   -8.7760    0.0000 O   0  0
    9.2180   -8.3640    0.0000 O   0  0
   12.7910   -7.1260    0.0000 C   0  0
   13.5050   -7.5390    0.0000 C   0  0  1  0  0  0
   13.5050   -8.3640    0.0000 C   0  0  1  0  0  0
   14.2200   -8.7760    0.0000 C   0  0
   14.2200   -9.6010    0.0000 C   0  0
   14.9340  -10.0140    0.0000 C   0  0
   14.9340  -10.8390    0.0000 C   0  0
   14.2200  -11.2510    0.0000 C   0  0
   14.2200  -12.0760    0.0000 C   0  0
   13.5050  -12.4890    0.0000 C   0  0
   13.5050  -13.3140    0.0000 C   0  0
   12.7910  -13.7260    0.0000 C   0  0
   12.7910  -14.5510    0.0000 C   0  0
   12.0760  -14.9640    0.0000 C   0  0
   12.0760  -15.7890    0.0000 C   0  0
   11.3620  -16.2010    0.0000 C   0  0
   11.3620  -17.0260    0.0000 C   0  0
   10.6470  -17.4390    0.0000 C   0  0
   14.2200   -7.1260    0.0000 N   0  0
   14.9340   -7.5390    0.0000 C   0  0
   15.6480   -7.1260    0.0000 C   0  0
   16.3630   -7.5390    0.0000 C   0  0
   17.0770   -7.1260    0.0000 C   0  0
   17.7920   -7.5390    0.0000 C   0  0
   18.5060   -7.1260    0.0000 C   0  0
   19.2210   -7.5390    0.0000 C   0  0
   19.9350   -7.1260    0.0000 C   0  0
   20.6500   -7.5390    0.0000 C   0  0
   20.6500   -8.3640    0.0000 C   0  0
   19.9350   -8.7760    0.0000 C   0  0
   19.2210   -8.3640    0.0000 C   0  0
   18.5060   -8.7760    0.0000 C   0  0
   17.7920   -8.3640    0.0000 C   0  0
   17.0770   -8.7760    0.0000 C   0  0
   16.3630   -8.3640    0.0000 C   0  0
   15.6480   -8.7760    0.0000 C   0  0
   15.6480   -9.6010    0.0000 C   0  0
   14.9340   -8.3640    0.0000 O   0  0
   12.7910   -8.7760    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 25  1  6
  2  3  1  0
  2 26  1  6
  3  4  1  0
  3 27  1  6
  4  5  1  0
  4 41  1  1
  5  6  1  0
  5 28  1  6
  7  8  1  0
  7 12  1  0
  7 30  1  6
  8  9  1  0
  8 29  1  6
  9 10  1  0
  9 28  1  6
 10 11  1  0
 10 40  1  1
 11 12  1  0
 11 31  1  6
 13 14  1  0
 13 18  1  0
 13 32  1  6
 14 15  1  0
 14 31  1  6
 15 16  1  0
 15 33  1  6
 16 17  1  0
 16 39  1  1
 17 18  1  0
 17 34  1  6
 19 20  1  0
 19 24  1  0
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 20 21  1  0
 20 34  1  1
 21 22  1  0
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 22 23  1  0
 22 38  1  1
 23 24  1  0
 23 37  1  6
 25 45  1  0
 30 46  1  0
 32 47  1  0
 35 48  1  0
 37 49  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 50 49  1  6
 50 51  1  0
 50 67  1  0
 51 52  1  0
 51 87  1  1
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 68 86  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/9Z-18:1)

> <Source_Id>
HMDB04901

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]
1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13111

> <Molecular_Formula>
C62H112N2O23

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1252.765593

$$$$

  SciTegic01210910592D

 85 88  0  0  1  0            999 V2000
    9.6930   -6.4910    0.0000 C   0  0  1  0  0  0
    8.9790   -6.0780    0.0000 C   0  0
    9.6930   -7.3160    0.0000 O   0  0
    8.2640   -6.4910    0.0000 C   0  0  2  0  0  0
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    8.2640   -7.3160    0.0000 C   0  0  1  0  0  0
    7.5500   -8.5530    0.0000 C   0  0  1  0  0  0
    6.8350   -8.9660    0.0000 C   0  0  1  0  0  0
    8.2640   -8.9660    0.0000 O   0  0
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    8.2640   -9.7910    0.0000 C   0  0  1  0  0  0
    7.5500  -10.2030    0.0000 C   0  0  2  0  0  0
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    8.9790  -10.2030    0.0000 C   0  0
    9.6930   -9.7910    0.0000 O   0  0
    6.1210   -8.5530    0.0000 O   0  0
    7.5500   -7.7280    0.0000 O   0  0
    7.5500   -6.0780    0.0000 O   0  0
   10.4080   -6.0780    0.0000 O   0  0
    8.9790   -8.5530    0.0000 C   0  0
    9.6930   -8.9660    0.0000 O   0  0
    8.9790   -5.2530    0.0000 O   0  0
   11.1220   -6.4910    0.0000 C   0  0
   11.8360   -6.0780    0.0000 C   0  0  1  0  0  0
   11.8360   -5.2530    0.0000 C   0  0  1  0  0  0
   12.5510   -4.8410    0.0000 C   0  0
   12.5510   -4.0160    0.0000 C   0  0
   13.2660   -3.6030    0.0000 C   0  0
   13.2660   -2.7780    0.0000 C   0  0
   13.9800   -2.3660    0.0000 C   0  0
   13.9800   -1.5410    0.0000 C   0  0
   14.6940   -1.1280    0.0000 C   0  0
   14.6940   -0.3030    0.0000 C   0  0
   11.1220   -4.8410    0.0000 O   0  0
   12.5510   -6.4910    0.0000 N   0  0
   13.2660   -6.0780    0.0000 C   0  0
   13.2660   -5.2530    0.0000 O   0  0
   13.9800   -6.4910    0.0000 C   0  0
   14.6940   -6.0780    0.0000 C   0  0
   15.4090   -6.4910    0.0000 C   0  0
   16.1230   -6.0780    0.0000 C   0  0
   16.8380   -6.4910    0.0000 C   0  0
   17.5520   -6.0780    0.0000 C   0  0
   18.2670   -6.4910    0.0000 C   0  0
    8.2640  -11.4410    0.0000 C   0  0  1  0  0  0
    8.2640  -12.2660    0.0000 C   0  0  1  0  0  0
    8.9790  -11.0280    0.0000 O   0  0
    8.9790  -12.6780    0.0000 C   0  0  2  0  0  0
    9.6930  -11.4410    0.0000 C   0  0  1  0  0  0
    9.6930  -12.2660    0.0000 C   0  0  2  0  0  0
    8.9790  -13.5030    0.0000 O   0  0
   10.4080  -12.6780    0.0000 O   0  0
   10.4080  -11.0280    0.0000 C   0  0
   11.1220  -11.4410    0.0000 O   0  0
    7.5500  -12.6780    0.0000 N   0  0
   15.4090    0.1090    0.0000 C   0  0
   15.4090    0.9340    0.0000 C   0  0
   16.1230    1.3470    0.0000 C   0  0
   16.1230    2.1720    0.0000 C   0  0
   16.8380    2.5840    0.0000 C   0  0
   16.8380    3.4090    0.0000 C   0  0
   18.9810   -6.0780    0.0000 C   0  0
   19.6960   -6.4910    0.0000 C   0  0
   20.4100   -6.0780    0.0000 C   0  0
   21.1250   -6.4910    0.0000 C   0  0
    7.5500  -13.5030    0.0000 C   0  0
    8.2640  -13.9160    0.0000 O   0  0
    6.8350  -13.9160    0.0000 C   0  0
   17.5520    3.8220    0.0000 C   0  0
    9.6930  -13.9160    0.0000 C   0  0  1  0  0  0
    9.6930  -14.7410    0.0000 C   0  0  1  0  0  0
   10.4080  -13.5030    0.0000 O   0  0
   10.4080  -15.1530    0.0000 C   0  0  2  0  0  0
   11.1220  -13.9160    0.0000 C   0  0  1  0  0  0
   11.1220  -14.7410    0.0000 C   0  0  2  0  0  0
   10.4080  -15.9780    0.0000 O   0  0
   11.8360  -15.1530    0.0000 O   0  0
   11.8360  -13.5030    0.0000 C   0  0
   12.5510  -13.9160    0.0000 O   0  0
    8.9790  -15.1530    0.0000 O   0  0
   21.8390   -6.0780    0.0000 C   0  0
   22.5540   -6.4910    0.0000 C   0  0
   23.2680   -6.0780    0.0000 C   0  0
   23.9820   -6.4910    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 71 52  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 82  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 81  1  1
 73 75  1  0
 74 76  1  0
 74 77  1  6
 75 76  1  0
 75 79  1  6
 76 78  1  6
 79 80  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/16:0)

> <Source_Id>
HMDB04902

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](
O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13112

> <Molecular_Formula>
C60H110N2O23

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1226.749943

$$$$

  SciTegic01210910592D

 87 90  0  0  1  0            999 V2000
    9.8980   -6.7010    0.0000 C   0  0  1  0  0  0
    9.1840   -6.2890    0.0000 C   0  0
    9.8980   -7.5260    0.0000 O   0  0
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    9.1840   -5.4640    0.0000 O   0  0
   11.3270   -6.7010    0.0000 C   0  0
   12.0420   -6.2890    0.0000 C   0  0  1  0  0  0
   12.0420   -5.4640    0.0000 C   0  0  1  0  0  0
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   11.3270   -5.0510    0.0000 O   0  0
   12.7560   -6.7010    0.0000 N   0  0
   13.4710   -6.2890    0.0000 C   0  0
   13.4710   -5.4640    0.0000 O   0  0
   14.1850   -6.7010    0.0000 C   0  0
   14.9000   -6.2890    0.0000 C   0  0
   15.6140   -6.7010    0.0000 C   0  0
   16.3280   -6.2890    0.0000 C   0  0
   17.0430   -6.7010    0.0000 C   0  0
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   11.3270  -11.6510    0.0000 O   0  0
    7.7550  -12.8890    0.0000 N   0  0
   15.6140   -0.1010    0.0000 C   0  0
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   16.3280    1.1360    0.0000 C   0  0
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   17.0430    2.3740    0.0000 C   0  0
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   19.1860   -6.2890    0.0000 C   0  0
   19.9010   -6.7010    0.0000 C   0  0
   20.6150   -6.2890    0.0000 C   0  0
   21.3300   -6.7010    0.0000 C   0  0
    7.7550  -13.7140    0.0000 C   0  0
    8.4690  -14.1260    0.0000 O   0  0
    7.0400  -14.1260    0.0000 C   0  0
   17.7580    3.6110    0.0000 C   0  0
    9.8980  -14.1260    0.0000 C   0  0  1  0  0  0
    9.8980  -14.9510    0.0000 C   0  0  1  0  0  0
   10.6130  -13.7140    0.0000 O   0  0
   10.6130  -15.3640    0.0000 C   0  0  2  0  0  0
   11.3270  -14.1260    0.0000 C   0  0  1  0  0  0
   11.3270  -14.9510    0.0000 C   0  0  2  0  0  0
   10.6130  -16.1890    0.0000 O   0  0
   12.0420  -15.3640    0.0000 O   0  0
   12.0420  -13.7140    0.0000 C   0  0
   12.7560  -14.1260    0.0000 O   0  0
    9.1840  -15.3640    0.0000 O   0  0
   22.0440   -6.2890    0.0000 C   0  0
   22.7590   -6.7010    0.0000 C   0  0
   23.4730   -6.2890    0.0000 C   0  0
   24.1880   -6.7010    0.0000 C   0  0
   24.9020   -6.2890    0.0000 C   0  0
   25.6170   -6.7010    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 71 52  1  6
 54 55  1  0
 56 67  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 70  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 82  1  0
 67 68  2  0
 67 69  1  0
 71 72  1  0
 71 73  1  0
 72 74  1  0
 72 81  1  1
 73 75  1  0
 74 76  1  0
 74 77  1  6
 75 76  1  0
 75 79  1  6
 76 78  1  6
 79 80  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/18:0)

> <Source_Id>
HMDB04903

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H
](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13113

> <Molecular_Formula>
C62H114N2O23

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1254.781243

$$$$

  SciTegic01210910592D

 89 92  0  0  1  0            999 V2000
   10.1100   -6.9300    0.0000 C   0  0  1  0  0  0
    9.3960   -6.5180    0.0000 C   0  0
   10.1100   -7.7550    0.0000 O   0  0
    8.6820   -6.9300    0.0000 C   0  0  2  0  0  0
    9.3960   -8.1680    0.0000 C   0  0  1  0  0  0
    8.6820   -7.7550    0.0000 C   0  0  1  0  0  0
    7.9670   -8.9930    0.0000 C   0  0  1  0  0  0
    7.2520   -9.4050    0.0000 C   0  0  1  0  0  0
    8.6820   -9.4050    0.0000 O   0  0
    7.2520  -10.2300    0.0000 C   0  0  2  0  0  0
    8.6820  -10.2300    0.0000 C   0  0  1  0  0  0
    7.9670  -10.6430    0.0000 C   0  0  2  0  0  0
    6.5380  -10.6430    0.0000 O   0  0
    7.9670  -11.4680    0.0000 O   0  0
    9.3960  -10.6430    0.0000 C   0  0
   10.1100  -10.2300    0.0000 O   0  0
    6.5380   -8.9930    0.0000 O   0  0
    7.9670   -8.1680    0.0000 O   0  0
    7.9670   -6.5180    0.0000 O   0  0
   10.8250   -6.5180    0.0000 O   0  0
    9.3960   -8.9930    0.0000 C   0  0
   10.1100   -9.4050    0.0000 O   0  0
    9.3960   -5.6930    0.0000 O   0  0
   11.5390   -6.9300    0.0000 C   0  0
   12.2540   -6.5180    0.0000 C   0  0  1  0  0  0
   12.2540   -5.6930    0.0000 C   0  0  1  0  0  0
   12.9680   -5.2800    0.0000 C   0  0
   12.9680   -4.4550    0.0000 C   0  0
   13.6830   -4.0430    0.0000 C   0  0
   13.6830   -3.2180    0.0000 C   0  0
   14.3970   -2.8050    0.0000 C   0  0
   14.3970   -1.9800    0.0000 C   0  0
   15.1120   -1.5680    0.0000 C   0  0
   15.1120   -0.7430    0.0000 C   0  0
   11.5390   -5.2800    0.0000 O   0  0
   12.9680   -6.9300    0.0000 N   0  0
   13.6830   -6.5180    0.0000 C   0  0
   13.6830   -5.6930    0.0000 O   0  0
   14.3970   -6.9300    0.0000 C   0  0
   15.1120   -6.5180    0.0000 C   0  0
   15.8260   -6.9300    0.0000 C   0  0
   16.5410   -6.5180    0.0000 C   0  0
   17.2550   -6.9300    0.0000 C   0  0
   17.9700   -6.5180    0.0000 C   0  0
   18.6840   -6.9300    0.0000 C   0  0
    8.6820  -11.8800    0.0000 C   0  0  1  0  0  0
    8.6820  -12.7050    0.0000 C   0  0  1  0  0  0
    9.3960  -11.4680    0.0000 O   0  0
    9.3960  -13.1180    0.0000 C   0  0  2  0  0  0
   10.1100  -11.8800    0.0000 C   0  0  1  0  0  0
   10.1100  -12.7050    0.0000 C   0  0  2  0  0  0
    9.3960  -13.9430    0.0000 O   0  0
   10.8250  -13.1180    0.0000 O   0  0
   10.8250  -11.4680    0.0000 C   0  0
   11.5390  -11.8800    0.0000 O   0  0
    7.9670  -13.1180    0.0000 N   0  0
   15.8260   -0.3300    0.0000 C   0  0
   15.8260    0.4950    0.0000 C   0  0
   16.5410    0.9070    0.0000 C   0  0
   16.5410    1.7320    0.0000 C   0  0
   17.2550    2.1450    0.0000 C   0  0
   17.2550    2.9700    0.0000 C   0  0
   19.3980   -6.5180    0.0000 C   0  0
   20.1130   -6.9300    0.0000 C   0  0
   20.8280   -6.5180    0.0000 C   0  0
    7.9670  -13.9430    0.0000 C   0  0
    8.6820  -14.3550    0.0000 O   0  0
    7.2520  -14.3550    0.0000 C   0  0
   17.9700    3.3820    0.0000 C   0  0
   10.1100  -14.3550    0.0000 C   0  0  1  0  0  0
   10.1100  -15.1800    0.0000 C   0  0  1  0  0  0
   10.8250  -13.9430    0.0000 O   0  0
   10.8250  -15.5930    0.0000 C   0  0  2  0  0  0
   11.5390  -14.3550    0.0000 C   0  0  1  0  0  0
   11.5390  -15.1800    0.0000 C   0  0  2  0  0  0
   10.8250  -16.4180    0.0000 O   0  0
   12.2540  -15.5930    0.0000 O   0  0
   12.2540  -13.9430    0.0000 C   0  0
   12.9680  -14.3550    0.0000 O   0  0
    9.3960  -15.5930    0.0000 O   0  0
   21.5420   -6.9300    0.0000 C   0  0
   22.2560   -6.5180    0.0000 C   0  0
   22.9710   -6.9300    0.0000 C   0  0
   23.6850   -6.5180    0.0000 C   0  0
   24.4000   -6.9300    0.0000 C   0  0
   25.1140   -6.5180    0.0000 C   0  0
   25.8290   -6.9300    0.0000 C   0  0
   26.5430   -6.5180    0.0000 C   0  0
   27.2580   -6.9300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 70 52  1  6
 54 55  1  0
 56 66  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 69  1  0
 63 64  1  0
 64 65  1  0
 65 81  1  0
 66 67  2  0
 66 68  1  0
 70 71  1  0
 70 72  1  0
 71 73  1  0
 71 80  1  1
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 75  1  0
 74 78  1  6
 75 77  1  6
 78 79  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/20:0)

> <Source_Id>
HMDB04904

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)[C
@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13114

> <Molecular_Formula>
C64H118N2O23

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1282.812543

$$$$

  SciTegic01210910592D

 91 94  0  0  1  0            999 V2000
   10.3290   -7.1770    0.0000 C   0  0  1  0  0  0
    9.6140   -6.7640    0.0000 C   0  0
   10.3290   -8.0020    0.0000 O   0  0
    8.9000   -7.1770    0.0000 C   0  0  2  0  0  0
    9.6140   -8.4140    0.0000 C   0  0  1  0  0  0
    8.9000   -8.0020    0.0000 C   0  0  1  0  0  0
    8.1850   -9.2400    0.0000 C   0  0  1  0  0  0
    7.4710   -9.6520    0.0000 C   0  0  1  0  0  0
    8.9000   -9.6520    0.0000 O   0  0
    7.4710  -10.4770    0.0000 C   0  0  2  0  0  0
    8.9000  -10.4770    0.0000 C   0  0  1  0  0  0
    8.1850  -10.8900    0.0000 C   0  0  2  0  0  0
    6.7560  -10.8900    0.0000 O   0  0
    8.1850  -11.7140    0.0000 O   0  0
    9.6140  -10.8900    0.0000 C   0  0
   10.3290  -10.4770    0.0000 O   0  0
    6.7560   -9.2400    0.0000 O   0  0
    8.1850   -8.4140    0.0000 O   0  0
    8.1850   -6.7640    0.0000 O   0  0
   11.0430   -6.7640    0.0000 O   0  0
    9.6140   -9.2400    0.0000 C   0  0
   10.3290   -9.6520    0.0000 O   0  0
    9.6140   -5.9400    0.0000 O   0  0
   11.7580   -7.1770    0.0000 C   0  0
   12.4720   -6.7640    0.0000 C   0  0  1  0  0  0
   12.4720   -5.9400    0.0000 C   0  0  1  0  0  0
   13.1870   -5.5270    0.0000 C   0  0
   13.1870   -4.7020    0.0000 C   0  0
   13.9010   -4.2900    0.0000 C   0  0
   13.9010   -3.4640    0.0000 C   0  0
   14.6160   -3.0520    0.0000 C   0  0
   14.6160   -2.2270    0.0000 C   0  0
   15.3300   -1.8140    0.0000 C   0  0
   15.3300   -0.9900    0.0000 C   0  0
   11.7580   -5.5270    0.0000 O   0  0
   13.1870   -7.1770    0.0000 N   0  0
   13.9010   -6.7640    0.0000 C   0  0
   13.9010   -5.9400    0.0000 O   0  0
   14.6160   -7.1770    0.0000 C   0  0
   15.3300   -6.7640    0.0000 C   0  0
   16.0440   -7.1770    0.0000 C   0  0
   16.7590   -6.7640    0.0000 C   0  0
   17.4730   -7.1770    0.0000 C   0  0
   18.1880   -6.7640    0.0000 C   0  0
   18.9020   -7.1770    0.0000 C   0  0
    8.9000  -12.1270    0.0000 C   0  0  1  0  0  0
    8.9000  -12.9520    0.0000 C   0  0  1  0  0  0
    9.6140  -11.7140    0.0000 O   0  0
    9.6140  -13.3640    0.0000 C   0  0  2  0  0  0
   10.3290  -12.1270    0.0000 C   0  0  1  0  0  0
   10.3290  -12.9520    0.0000 C   0  0  2  0  0  0
    9.6140  -14.1900    0.0000 O   0  0
   11.0430  -13.3640    0.0000 O   0  0
   11.0430  -11.7140    0.0000 C   0  0
   11.7580  -12.1270    0.0000 O   0  0
    8.1850  -13.3640    0.0000 N   0  0
   16.0440   -0.5770    0.0000 C   0  0
   16.0440    0.2480    0.0000 C   0  0
   16.7590    0.6600    0.0000 C   0  0
   16.7590    1.4860    0.0000 C   0  0
   17.4730    1.8980    0.0000 C   0  0
   17.4730    2.7230    0.0000 C   0  0
   19.6170   -6.7640    0.0000 C   0  0
   20.3310   -7.1770    0.0000 C   0  0
   21.0460   -6.7640    0.0000 C   0  0
    8.1850  -14.1900    0.0000 C   0  0
    8.9000  -14.6020    0.0000 O   0  0
    7.4710  -14.6020    0.0000 C   0  0
   18.1880    3.1360    0.0000 C   0  0
   10.3290  -14.6020    0.0000 C   0  0  1  0  0  0
   10.3290  -15.4270    0.0000 C   0  0  1  0  0  0
   11.0430  -14.1900    0.0000 O   0  0
   11.0430  -15.8400    0.0000 C   0  0  2  0  0  0
   11.7580  -14.6020    0.0000 C   0  0  1  0  0  0
   11.7580  -15.4270    0.0000 C   0  0  2  0  0  0
   11.0430  -16.6640    0.0000 O   0  0
   12.4720  -15.8400    0.0000 O   0  0
   12.4720  -14.1900    0.0000 C   0  0
   13.1870  -14.6020    0.0000 O   0  0
    9.6140  -15.8400    0.0000 O   0  0
   21.7600   -7.1770    0.0000 C   0  0
   22.4750   -6.7640    0.0000 C   0  0
   23.1890   -7.1770    0.0000 C   0  0
   23.9040   -6.7640    0.0000 C   0  0
   24.6180   -7.1770    0.0000 C   0  0
   25.3330   -6.7640    0.0000 C   0  0
   26.0470   -7.1770    0.0000 C   0  0
   26.7620   -6.7640    0.0000 C   0  0
   27.4760   -7.1770    0.0000 C   0  0
   28.1900   -6.7640    0.0000 C   0  0
   28.9050   -7.1770    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 70 52  1  6
 54 55  1  0
 56 66  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 69  1  0
 63 64  1  0
 64 65  1  0
 65 81  1  0
 66 67  2  0
 66 68  1  0
 70 71  1  0
 70 72  1  0
 71 73  1  0
 71 80  1  1
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 75  1  0
 74 78  1  6
 75 77  1  6
 78 79  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/22:0)

> <Source_Id>
HMDB04905

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)
[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13115

> <Molecular_Formula>
C66H122N2O23

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1310.843843

$$$$

  SciTegic01210910592D

 93 96  0  0  1  0            999 V2000
   11.2230   -6.6270    0.0000 C   0  0  1  0  0  0
   11.2230   -5.8020    0.0000 C   0  0
   10.5080   -7.0400    0.0000 O   0  0
   10.5080   -5.3900    0.0000 C   0  0  2  0  0  0
    9.7940   -6.6270    0.0000 C   0  0  1  0  0  0
    9.7940   -5.8020    0.0000 C   0  0  1  0  0  0
    8.3650   -5.8020    0.0000 C   0  0  1  0  0  0
    7.6500   -5.3900    0.0000 C   0  0  1  0  0  0
    8.3650   -6.6270    0.0000 O   0  0
    6.9360   -5.8020    0.0000 C   0  0  2  0  0  0
    7.6500   -7.0400    0.0000 C   0  0  1  0  0  0
    6.9360   -6.6270    0.0000 C   0  0  2  0  0  0
    6.2210   -5.3900    0.0000 O   0  0
    6.2210   -7.0400    0.0000 O   0  0
    7.6500   -7.8650    0.0000 C   0  0
    8.3650   -8.2770    0.0000 O   0  0
    7.6500   -4.5650    0.0000 O   0  0
    9.0790   -5.3900    0.0000 O   0  0
   10.5080   -4.5650    0.0000 O   0  0
   11.9370   -7.0400    0.0000 O   0  0
    9.0790   -7.0400    0.0000 C   0  0
    9.0790   -7.8650    0.0000 O   0  0
   11.9370   -5.3900    0.0000 O   0  0
   12.6520   -6.6270    0.0000 C   0  0
   13.3660   -7.0400    0.0000 C   0  0  1  0  0  0
   13.3660   -7.8650    0.0000 C   0  0  1  0  0  0
   14.0800   -8.2770    0.0000 C   0  0
   14.0800   -9.1020    0.0000 C   0  0
   14.7950   -9.5150    0.0000 C   0  0
   15.5100   -9.1020    0.0000 C   0  0
   16.2240   -9.5150    0.0000 C   0  0
   16.9380   -9.1020    0.0000 C   0  0
   17.6530   -9.5150    0.0000 C   0  0
   18.3670   -9.1020    0.0000 C   0  0
   12.6520   -8.2770    0.0000 O   0  0
   14.0800   -6.6270    0.0000 N   0  0
   14.7950   -7.0400    0.0000 C   0  0
   14.7950   -7.8650    0.0000 O   0  0
   15.5100   -6.6270    0.0000 C   0  0
   16.2240   -7.0400    0.0000 C   0  0
   16.9380   -6.6270    0.0000 C   0  0
   17.6530   -7.0400    0.0000 C   0  0
   18.3670   -6.6270    0.0000 C   0  0
   19.0820   -7.0400    0.0000 C   0  0
   19.7960   -6.6270    0.0000 C   0  0
    6.2210   -7.8650    0.0000 C   0  0  1  0  0  0
    5.5070   -8.2770    0.0000 C   0  0  1  0  0  0
    6.9360   -8.2770    0.0000 O   0  0
    5.5070   -9.1020    0.0000 C   0  0  2  0  0  0
    6.9360   -9.1020    0.0000 C   0  0  1  0  0  0
    6.2210   -9.5150    0.0000 C   0  0  2  0  0  0
    4.7920   -9.5150    0.0000 O   0  0
    6.2210  -10.3400    0.0000 O   0  0
    7.6500   -9.5150    0.0000 C   0  0
    7.6500  -10.3400    0.0000 O   0  0
    4.7920   -7.8650    0.0000 N   0  0
   19.0820   -9.5150    0.0000 C   0  0
   19.7960   -9.1020    0.0000 C   0  0
   20.5110   -9.5150    0.0000 C   0  0
   21.2250   -9.1020    0.0000 C   0  0
   21.9400   -9.5150    0.0000 C   0  0
   22.6540   -9.1020    0.0000 C   0  0
   20.5110   -7.0400    0.0000 C   0  0
    4.0780   -8.2770    0.0000 C   0  0
    4.0780   -9.1020    0.0000 O   0  0
    3.3640   -7.8650    0.0000 C   0  0
   22.6540   -8.2770    0.0000 C   0  0
    4.7920  -10.3400    0.0000 C   0  0  1  0  0  0
    4.0780  -10.7520    0.0000 C   0  0  1  0  0  0
    5.5070  -10.7520    0.0000 O   0  0
    4.0780  -11.5770    0.0000 C   0  0  2  0  0  0
    5.5070  -11.5770    0.0000 C   0  0  1  0  0  0
    4.7920  -11.9900    0.0000 C   0  0  2  0  0  0
    3.3640  -11.9900    0.0000 O   0  0
    4.7920  -12.8150    0.0000 O   0  0
    6.2210  -11.9900    0.0000 C   0  0
    6.2210  -12.8150    0.0000 O   0  0
    3.3640  -10.3400    0.0000 O   0  0
   21.2250   -6.6270    0.0000 C   0  0
   21.9400   -7.0400    0.0000 C   0  0
   22.6540   -6.6270    0.0000 C   0  0
   23.3690   -7.0400    0.0000 C   0  0
   24.0830   -6.6270    0.0000 C   0  0
   24.7980   -7.0400    0.0000 C   0  0
   24.7980   -7.8650    0.0000 C   0  0
   21.9400  -12.8150    0.0000 C   0  0
   21.9400  -11.9900    0.0000 C   0  0
   22.6540  -11.5770    0.0000 C   0  0
   22.6540  -10.7520    0.0000 C   0  0
   23.3690  -10.3400    0.0000 C   0  0
   23.3690   -9.5150    0.0000 C   0  0
   24.0830   -9.1020    0.0000 C   0  0
   24.0830   -8.2770    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  6
 26 27  1  0
 26 35  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 68 52  1  6
 54 55  1  0
 56 64  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 67  1  0
 63 79  1  0
 64 65  2  0
 64 66  1  0
 68 69  1  0
 68 70  1  0
 69 71  1  0
 69 78  1  1
 70 72  1  0
 71 73  1  0
 71 74  1  6
 72 73  1  0
 72 76  1  6
 73 75  1  6
 76 77  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 93  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04906

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)N
C(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13116

> <Molecular_Formula>
C68H124N2O23

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1336.859493

$$$$

  SciTegic01210910592D

 95 98  0  0  1  0            999 V2000
   11.8450   -6.8930    0.0000 C   0  0  1  0  0  0
   11.8450   -6.0680    0.0000 C   0  0
   11.1300   -7.3060    0.0000 O   0  0
   11.1300   -5.6560    0.0000 C   0  0  2  0  0  0
   10.4160   -6.8930    0.0000 C   0  0  1  0  0  0
   10.4160   -6.0680    0.0000 C   0  0  1  0  0  0
    8.9870   -6.0680    0.0000 C   0  0  1  0  0  0
    8.2730   -5.6560    0.0000 C   0  0  1  0  0  0
    8.9870   -6.8930    0.0000 O   0  0
    7.5580   -6.0680    0.0000 C   0  0  2  0  0  0
    8.2730   -7.3060    0.0000 C   0  0  1  0  0  0
    7.5580   -6.8930    0.0000 C   0  0  2  0  0  0
    6.8440   -5.6560    0.0000 O   0  0
    6.8440   -7.3060    0.0000 O   0  0
    8.2730   -8.1310    0.0000 C   0  0
    8.9870   -8.5430    0.0000 O   0  0
    8.2730   -4.8310    0.0000 O   0  0
    9.7020   -5.6560    0.0000 O   0  0
   11.1300   -4.8310    0.0000 O   0  0
   12.5590   -7.3060    0.0000 O   0  0
    9.7020   -7.3060    0.0000 C   0  0
    9.7020   -8.1310    0.0000 O   0  0
   12.5590   -5.6560    0.0000 O   0  0
   13.2740   -6.8930    0.0000 C   0  0
   13.9880   -7.3060    0.0000 C   0  0  1  0  0  0
   13.9880   -8.1310    0.0000 C   0  0  1  0  0  0
   14.7030   -8.5430    0.0000 C   0  0
   14.7030   -9.3680    0.0000 C   0  0
   15.4170   -9.7810    0.0000 C   0  0
   16.1320   -9.3680    0.0000 C   0  0
   16.8460   -9.7810    0.0000 C   0  0
   17.5610   -9.3680    0.0000 C   0  0
   18.2750   -9.7810    0.0000 C   0  0
   18.9900   -9.3680    0.0000 C   0  0
   13.2740   -8.5430    0.0000 O   0  0
   14.7030   -6.8930    0.0000 N   0  0
   15.4170   -7.3060    0.0000 C   0  0
   15.4170   -8.1310    0.0000 O   0  0
   16.1320   -6.8930    0.0000 C   0  0
   16.8460   -7.3060    0.0000 C   0  0
   17.5610   -6.8930    0.0000 C   0  0
   18.2750   -7.3060    0.0000 C   0  0
   18.9900   -6.8930    0.0000 C   0  0
   19.7040   -7.3060    0.0000 C   0  0
   20.4190   -6.8930    0.0000 C   0  0
    6.8440   -8.1310    0.0000 C   0  0  1  0  0  0
    6.1290   -8.5430    0.0000 C   0  0  1  0  0  0
    7.5580   -8.5430    0.0000 O   0  0
    6.1290   -9.3680    0.0000 C   0  0  2  0  0  0
    7.5580   -9.3680    0.0000 C   0  0  1  0  0  0
    6.8440   -9.7810    0.0000 C   0  0  2  0  0  0
    5.4150   -9.7810    0.0000 O   0  0
    6.8440  -10.6060    0.0000 O   0  0
    8.2730   -9.7810    0.0000 C   0  0
    8.2730  -10.6060    0.0000 O   0  0
    5.4150   -8.1310    0.0000 N   0  0
   19.7040   -9.7810    0.0000 C   0  0
   20.4190   -9.3680    0.0000 C   0  0
   21.1330   -9.7810    0.0000 C   0  0
   21.8480   -9.3680    0.0000 C   0  0
   22.5620   -9.7810    0.0000 C   0  0
   23.2760   -9.3680    0.0000 C   0  0
   21.1330   -7.3060    0.0000 C   0  0
    4.7000   -8.5430    0.0000 C   0  0
    4.7000   -9.3680    0.0000 O   0  0
    3.9860   -8.1310    0.0000 C   0  0
    5.4150  -10.6060    0.0000 C   0  0  1  0  0  0
    4.7000  -11.0180    0.0000 C   0  0  1  0  0  0
    6.1290  -11.0180    0.0000 O   0  0
    4.7000  -11.8430    0.0000 C   0  0  2  0  0  0
    6.1290  -11.8430    0.0000 C   0  0  1  0  0  0
    5.4150  -12.2560    0.0000 C   0  0  2  0  0  0
    3.9860  -12.2560    0.0000 O   0  0
    5.4150  -13.0810    0.0000 O   0  0
    6.8440  -12.2560    0.0000 C   0  0
    6.8440  -13.0810    0.0000 O   0  0
    3.9860  -10.6060    0.0000 O   0  0
   21.8480   -6.8930    0.0000 C   0  0
   22.5620   -7.3060    0.0000 C   0  0
   23.2760   -6.8930    0.0000 C   0  0
   23.9910   -7.3060    0.0000 C   0  0
   23.9910   -9.7810    0.0000 C   0  0
   24.7060   -6.8930    0.0000 C   0  0
   25.4200   -7.3060    0.0000 C   0  0
   26.1340   -6.8930    0.0000 C   0  0
   26.8490   -7.3060    0.0000 C   0  0
   26.8490   -8.1310    0.0000 C   0  0
   23.9910  -13.0810    0.0000 C   0  0
   23.9910  -12.2560    0.0000 C   0  0
   24.7060  -11.8430    0.0000 C   0  0
   24.7060  -11.0180    0.0000 C   0  0
   25.4200  -10.6060    0.0000 C   0  0
   25.4200   -9.7810    0.0000 C   0  0
   26.1340   -9.3680    0.0000 C   0  0
   26.1340   -8.5430    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 67 52  1  6
 54 55  1  0
 56 64  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 82  1  0
 63 78  1  0
 64 65  2  0
 64 66  1  0
 67 68  1  0
 67 69  1  0
 68 70  1  0
 68 77  1  1
 69 71  1  0
 70 72  1  0
 70 73  1  6
 71 72  1  0
 71 75  1  6
 72 74  1  6
 75 76  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 87 95  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/26:1(17Z))

> <Source_Id>
HMDB04907

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1O)N
C(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13117

> <Molecular_Formula>
C70H128N2O23

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.890793

$$$$

  SciTegic01210910592D

 95 98  0  0  1  0            999 V2000
   10.7830   -7.7180    0.0000 C   0  0  1  0  0  0
   10.0690   -7.3060    0.0000 C   0  0
   10.7830   -8.5440    0.0000 O   0  0
    9.3540   -7.7180    0.0000 C   0  0  2  0  0  0
   10.0690   -8.9560    0.0000 C   0  0  1  0  0  0
    9.3540   -8.5440    0.0000 C   0  0  1  0  0  0
    8.6400   -9.7810    0.0000 C   0  0  1  0  0  0
    7.9250  -10.1940    0.0000 C   0  0  1  0  0  0
    9.3540  -10.1940    0.0000 O   0  0
    7.9250  -11.0180    0.0000 C   0  0  2  0  0  0
    9.3540  -11.0180    0.0000 C   0  0  1  0  0  0
    8.6400  -11.4310    0.0000 C   0  0  2  0  0  0
    7.2110  -11.4310    0.0000 O   0  0
    8.6400  -12.2560    0.0000 O   0  0
   10.0690  -11.4310    0.0000 C   0  0
   10.7830  -11.0180    0.0000 O   0  0
    7.2110   -9.7810    0.0000 O   0  0
    8.6400   -8.9560    0.0000 O   0  0
    8.6400   -7.3060    0.0000 O   0  0
   11.4980   -7.3060    0.0000 O   0  0
   10.0690   -9.7810    0.0000 C   0  0
   10.7830  -10.1940    0.0000 O   0  0
   10.0690   -6.4810    0.0000 O   0  0
   12.2120   -7.7180    0.0000 C   0  0
   12.9270   -7.3060    0.0000 C   0  0  1  0  0  0
   12.9270   -6.4810    0.0000 C   0  0  1  0  0  0
   13.6410   -6.0680    0.0000 C   0  0
   13.6410   -5.2440    0.0000 C   0  0
   14.3560   -4.8310    0.0000 C   0  0
   14.3560   -4.0060    0.0000 C   0  0
   15.0700   -3.5940    0.0000 C   0  0
   15.0700   -2.7680    0.0000 C   0  0
   15.7840   -2.3560    0.0000 C   0  0
   15.7840   -1.5310    0.0000 C   0  0
   12.2120   -6.0680    0.0000 O   0  0
   13.6410   -7.7180    0.0000 N   0  0
   14.3560   -7.3060    0.0000 C   0  0
   14.3560   -6.4810    0.0000 O   0  0
   15.0700   -7.7180    0.0000 C   0  0
   15.7840   -7.3060    0.0000 C   0  0
   16.4990   -7.7180    0.0000 C   0  0
   17.2130   -7.3060    0.0000 C   0  0
   17.9280   -7.7180    0.0000 C   0  0
   18.6420   -7.3060    0.0000 C   0  0
   19.3570   -7.7180    0.0000 C   0  0
    9.3540  -12.6680    0.0000 C   0  0  1  0  0  0
    9.3540  -13.4940    0.0000 C   0  0  1  0  0  0
   10.0690  -12.2560    0.0000 O   0  0
   10.0690  -13.9060    0.0000 C   0  0  2  0  0  0
   10.7830  -12.6680    0.0000 C   0  0  1  0  0  0
   10.7830  -13.4940    0.0000 C   0  0  2  0  0  0
   10.0690  -14.7310    0.0000 O   0  0
   11.4980  -13.9060    0.0000 O   0  0
   11.4980  -12.2560    0.0000 C   0  0
   12.2120  -12.6680    0.0000 O   0  0
    8.6400  -13.9060    0.0000 N   0  0
   16.4990   -1.1180    0.0000 C   0  0
   16.4990   -0.2940    0.0000 C   0  0
   17.2130    0.1190    0.0000 C   0  0
   17.2130    0.9440    0.0000 C   0  0
   17.9280    1.3560    0.0000 C   0  0
   17.9280    2.1820    0.0000 C   0  0
   20.0710   -7.3060    0.0000 C   0  0
   20.7860   -7.7180    0.0000 C   0  0
   21.5000   -7.3060    0.0000 C   0  0
    8.6400  -14.7310    0.0000 C   0  0
    9.3540  -15.1440    0.0000 O   0  0
    7.9250  -15.1440    0.0000 C   0  0
   18.6420    2.5940    0.0000 C   0  0
   10.7830  -15.1440    0.0000 C   0  0  1  0  0  0
   10.7830  -15.9680    0.0000 C   0  0  1  0  0  0
   11.4980  -14.7310    0.0000 O   0  0
   11.4980  -16.3810    0.0000 C   0  0  2  0  0  0
   12.2120  -15.1440    0.0000 C   0  0  1  0  0  0
   12.2120  -15.9680    0.0000 C   0  0  2  0  0  0
   11.4980  -17.2060    0.0000 O   0  0
   12.9270  -16.3810    0.0000 O   0  0
   12.9270  -14.7310    0.0000 C   0  0
   13.6410  -15.1440    0.0000 O   0  0
   10.0690  -16.3810    0.0000 O   0  0
   22.2150   -7.7180    0.0000 C   0  0
   22.9290   -7.3060    0.0000 C   0  0
   23.6440   -7.7180    0.0000 C   0  0
   24.3580   -7.3060    0.0000 C   0  0
   25.0730   -7.7180    0.0000 C   0  0
   25.7870   -7.3060    0.0000 C   0  0
   26.5020   -7.7180    0.0000 C   0  0
   27.2160   -7.3060    0.0000 C   0  0
   27.9300   -7.7180    0.0000 C   0  0
   28.6450   -7.3060    0.0000 C   0  0
   29.3590   -7.7180    0.0000 C   0  0
   30.0740   -7.3060    0.0000 C   0  0
   30.7880   -7.7180    0.0000 C   0  0
   31.5030   -7.3060    0.0000 C   0  0
   32.2170   -7.7180    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 70 52  1  6
 54 55  1  0
 56 66  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 69  1  0
 63 64  1  0
 64 65  1  0
 65 81  1  0
 66 67  2  0
 66 68  1  0
 70 71  1  0
 70 72  1  0
 71 73  1  0
 71 80  1  1
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 75  1  0
 74 78  1  6
 75 77  1  6
 78 79  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/26:0)

> <Source_Id>
HMDB04908

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)
C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13118

> <Molecular_Formula>
C70H130N2O23

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1366.906443

$$$$

  SciTegic01210910592D

 93 96  0  0  1  0            999 V2000
   10.5530   -7.4400    0.0000 C   0  0  1  0  0  0
    9.8390   -7.0280    0.0000 C   0  0
   10.5530   -8.2650    0.0000 O   0  0
    9.1240   -7.4400    0.0000 C   0  0  2  0  0  0
    9.8390   -8.6780    0.0000 C   0  0  1  0  0  0
    9.1240   -8.2650    0.0000 C   0  0  1  0  0  0
    8.4100   -9.5030    0.0000 C   0  0  1  0  0  0
    7.6950   -9.9150    0.0000 C   0  0  1  0  0  0
    9.1240   -9.9150    0.0000 O   0  0
    7.6950  -10.7400    0.0000 C   0  0  2  0  0  0
    9.1240  -10.7400    0.0000 C   0  0  1  0  0  0
    8.4100  -11.1530    0.0000 C   0  0  2  0  0  0
    6.9810  -11.1530    0.0000 O   0  0
    8.4100  -11.9780    0.0000 O   0  0
    9.8390  -11.1530    0.0000 C   0  0
   10.5530  -10.7400    0.0000 O   0  0
    6.9810   -9.5030    0.0000 O   0  0
    8.4100   -8.6780    0.0000 O   0  0
    8.4100   -7.0280    0.0000 O   0  0
   11.2680   -7.0280    0.0000 O   0  0
    9.8390   -9.5030    0.0000 C   0  0
   10.5530   -9.9150    0.0000 O   0  0
    9.8390   -6.2030    0.0000 O   0  0
   11.9820   -7.4400    0.0000 C   0  0
   12.6960   -7.0280    0.0000 C   0  0  1  0  0  0
   12.6960   -6.2030    0.0000 C   0  0  1  0  0  0
   13.4110   -5.7900    0.0000 C   0  0
   13.4110   -4.9650    0.0000 C   0  0
   14.1250   -4.5530    0.0000 C   0  0
   14.1250   -3.7280    0.0000 C   0  0
   14.8400   -3.3150    0.0000 C   0  0
   14.8400   -2.4900    0.0000 C   0  0
   15.5540   -2.0780    0.0000 C   0  0
   15.5540   -1.2530    0.0000 C   0  0
   11.9820   -5.7900    0.0000 O   0  0
   13.4110   -7.4400    0.0000 N   0  0
   14.1250   -7.0280    0.0000 C   0  0
   14.1250   -6.2030    0.0000 O   0  0
   14.8400   -7.4400    0.0000 C   0  0
   15.5540   -7.0280    0.0000 C   0  0
   16.2690   -7.4400    0.0000 C   0  0
   16.9830   -7.0280    0.0000 C   0  0
   17.6980   -7.4400    0.0000 C   0  0
   18.4120   -7.0280    0.0000 C   0  0
   19.1270   -7.4400    0.0000 C   0  0
    9.1240  -12.3900    0.0000 C   0  0  1  0  0  0
    9.1240  -13.2150    0.0000 C   0  0  1  0  0  0
    9.8390  -11.9780    0.0000 O   0  0
    9.8390  -13.6280    0.0000 C   0  0  2  0  0  0
   10.5530  -12.3900    0.0000 C   0  0  1  0  0  0
   10.5530  -13.2150    0.0000 C   0  0  2  0  0  0
    9.8390  -14.4530    0.0000 O   0  0
   11.2680  -13.6280    0.0000 O   0  0
   11.2680  -11.9780    0.0000 C   0  0
   11.9820  -12.3900    0.0000 O   0  0
    8.4100  -13.6280    0.0000 N   0  0
   16.2690   -0.8400    0.0000 C   0  0
   16.2690   -0.0150    0.0000 C   0  0
   16.9830    0.3970    0.0000 C   0  0
   16.9830    1.2220    0.0000 C   0  0
   17.6980    1.6350    0.0000 C   0  0
   17.6980    2.4600    0.0000 C   0  0
   19.8410   -7.0280    0.0000 C   0  0
   20.5560   -7.4400    0.0000 C   0  0
   21.2700   -7.0280    0.0000 C   0  0
    8.4100  -14.4530    0.0000 C   0  0
    9.1240  -14.8650    0.0000 O   0  0
    7.6950  -14.8650    0.0000 C   0  0
   18.4120    2.8720    0.0000 C   0  0
   10.5530  -14.8650    0.0000 C   0  0  1  0  0  0
   10.5530  -15.6900    0.0000 C   0  0  1  0  0  0
   11.2680  -14.4530    0.0000 O   0  0
   11.2680  -16.1030    0.0000 C   0  0  2  0  0  0
   11.9820  -14.8650    0.0000 C   0  0  1  0  0  0
   11.9820  -15.6900    0.0000 C   0  0  2  0  0  0
   11.2680  -16.9280    0.0000 O   0  0
   12.6960  -16.1030    0.0000 O   0  0
   12.6960  -14.4530    0.0000 C   0  0
   13.4110  -14.8650    0.0000 O   0  0
    9.8390  -16.1030    0.0000 O   0  0
   21.9850   -7.4400    0.0000 C   0  0
   22.6990   -7.0280    0.0000 C   0  0
   23.4140   -7.4400    0.0000 C   0  0
   24.1280   -7.0280    0.0000 C   0  0
   24.8420   -7.4400    0.0000 C   0  0
   25.5570   -7.0280    0.0000 C   0  0
   26.2710   -7.4400    0.0000 C   0  0
   26.9860   -7.0280    0.0000 C   0  0
   27.7000   -7.4400    0.0000 C   0  0
   28.4150   -7.0280    0.0000 C   0  0
   29.1290   -7.4400    0.0000 C   0  0
   29.8440   -7.0280    0.0000 C   0  0
   30.5580   -7.4400    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  1
 26 27  1  0
 26 35  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 70 52  1  6
 54 55  1  0
 56 66  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 69  1  0
 63 64  1  0
 64 65  1  0
 65 81  1  0
 66 67  2  0
 66 68  1  0
 70 71  1  0
 70 72  1  0
 71 73  1  0
 71 80  1  1
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 75  1  0
 74 78  1  6
 75 77  1  6
 78 79  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/24:0)

> <Source_Id>
HMDB04909

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C1
O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13119

> <Molecular_Formula>
C68H126N2O23

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1338.875143

$$$$

  SciTegic01210910592D

 94 97  0  0  1  0            999 V2000
   12.2200   -6.7510    0.0000 C   0  0  1  0  0  0
   12.2200   -5.9260    0.0000 C   0  0
   11.5060   -7.1640    0.0000 O   0  0
   11.5060   -5.5140    0.0000 C   0  0  2  0  0  0
   10.7910   -6.7510    0.0000 C   0  0  1  0  0  0
   10.7910   -5.9260    0.0000 C   0  0  1  0  0  0
    9.3620   -5.9260    0.0000 C   0  0  1  0  0  0
    8.6480   -5.5140    0.0000 C   0  0  1  0  0  0
    9.3620   -6.7510    0.0000 O   0  0
    7.9330   -5.9260    0.0000 C   0  0  2  0  0  0
    8.6480   -7.1640    0.0000 C   0  0  1  0  0  0
    7.9330   -6.7510    0.0000 C   0  0  2  0  0  0
    7.2190   -5.5140    0.0000 O   0  0
    7.2190   -7.1640    0.0000 O   0  0
    8.6480   -7.9890    0.0000 C   0  0
    9.3620   -8.4010    0.0000 O   0  0
    8.6480   -4.6890    0.0000 O   0  0
   10.0760   -5.5140    0.0000 O   0  0
   11.5060   -4.6890    0.0000 O   0  0
   12.9340   -7.1640    0.0000 O   0  0
   10.0760   -7.1640    0.0000 C   0  0
   10.0760   -7.9890    0.0000 O   0  0
   12.9340   -5.5140    0.0000 O   0  0
   13.6490   -6.7510    0.0000 C   0  0
   14.3630   -7.1640    0.0000 C   0  0  1  0  0  0
   14.3630   -7.9890    0.0000 C   0  0  1  0  0  0
   15.0780   -8.4010    0.0000 C   0  0
   15.0780   -9.2260    0.0000 C   0  0
   15.7920   -9.6390    0.0000 C   0  0
   16.5070   -9.2260    0.0000 C   0  0
   17.2210   -9.6390    0.0000 C   0  0
   17.9360   -9.2260    0.0000 C   0  0
   18.6500   -9.6390    0.0000 C   0  0
   19.3650   -9.2260    0.0000 C   0  0
   13.6490   -8.4010    0.0000 O   0  0
   15.0780   -6.7510    0.0000 N   0  0
   15.7920   -7.1640    0.0000 C   0  0
   15.7920   -7.9890    0.0000 O   0  0
   16.5070   -6.7510    0.0000 C   0  0
   17.2210   -7.1640    0.0000 C   0  0
   17.9360   -6.7510    0.0000 C   0  0
   18.6500   -7.1640    0.0000 C   0  0
   19.3650   -6.7510    0.0000 C   0  0
   20.0790   -7.1640    0.0000 C   0  0
   20.7940   -6.7510    0.0000 C   0  0
    7.2190   -7.9890    0.0000 C   0  0  1  0  0  0
    6.5040   -8.4010    0.0000 C   0  0  1  0  0  0
    7.9330   -8.4010    0.0000 O   0  0
    6.5040   -9.2260    0.0000 C   0  0  2  0  0  0
    7.9330   -9.2260    0.0000 C   0  0  1  0  0  0
    7.2190   -9.6390    0.0000 C   0  0  2  0  0  0
    5.7900   -9.6390    0.0000 O   0  0
    7.2190  -10.4640    0.0000 O   0  0
    8.6480   -9.6390    0.0000 C   0  0
    8.6480  -10.4640    0.0000 O   0  0
    5.7900   -7.9890    0.0000 N   0  0
   20.0790   -9.6390    0.0000 C   0  0
   20.7940   -9.2260    0.0000 C   0  0
   21.5080   -9.6390    0.0000 C   0  0
   22.2230   -9.2260    0.0000 C   0  0
   22.9370   -9.6390    0.0000 C   0  0
   23.6520   -9.2260    0.0000 C   0  0
   21.5080   -7.1640    0.0000 C   0  0
   22.2230   -6.7510    0.0000 C   0  0
   22.9370   -7.1640    0.0000 C   0  0
    5.0750   -8.4010    0.0000 C   0  0
    5.0750   -9.2260    0.0000 O   0  0
    4.3610   -7.9890    0.0000 C   0  0
   24.3660   -9.6390    0.0000 C   0  0
    5.7900  -10.4640    0.0000 C   0  0  1  0  0  0
    5.0750  -10.8760    0.0000 C   0  0  1  0  0  0
    6.5040  -10.8760    0.0000 O   0  0
    5.0750  -11.7010    0.0000 C   0  0  2  0  0  0
    6.5040  -11.7010    0.0000 C   0  0  1  0  0  0
    5.7900  -12.1140    0.0000 C   0  0  2  0  0  0
    4.3610  -12.1140    0.0000 O   0  0
    5.7900  -12.9390    0.0000 O   0  0
    7.2190  -12.1140    0.0000 C   0  0
    7.2190  -12.9390    0.0000 O   0  0
    4.3610  -10.4640    0.0000 O   0  0
   23.6520   -6.7510    0.0000 C   0  0
   24.3660   -7.1640    0.0000 C   0  0
   25.0800   -6.7510    0.0000 C   0  0
   25.7950   -7.1640    0.0000 C   0  0
   26.5090   -6.7510    0.0000 C   0  0
   27.2240   -7.1640    0.0000 C   0  0
   27.9380   -6.7510    0.0000 C   0  0
   28.6530   -7.1640    0.0000 C   0  0
   29.3670   -6.7510    0.0000 C   0  0
   30.0820   -7.1640    0.0000 C   0  0
   30.7960   -6.7510    0.0000 C   0  0
   31.5110   -7.1640    0.0000 C   0  0
   32.2250   -6.7510    0.0000 C   0  0
   32.9400   -7.1640    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  0
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 46 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 36  1  0
 26 27  1  0
 26 35  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 57  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 63  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 47 56  1  1
 48 50  1  0
 49 51  1  0
 49 52  1  6
 50 51  1  0
 50 54  1  6
 51 53  1  6
 70 52  1  6
 54 55  1  0
 56 66  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 69  1  0
 63 64  1  0
 64 65  1  0
 65 81  1  0
 66 67  2  0
 66 68  1  0
 70 71  1  0
 70 72  1  0
 71 73  1  0
 71 80  1  1
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 75  1  0
 74 78  1  6
 75 77  1  6
 78 79  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
M  END
> <Synonyms>
Ganglioside GA1 (d18:1/25:0)

> <Source_Id>
HMDB04910

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GA1 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)C
1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13120

> <Molecular_Formula>
C69H128N2O23

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1352.890793

$$$$

  SciTegic01210910592D

 96 99  0  0  1  0            999 V2000
    2.8340  -13.7760    0.0000 C   0  0  1  0  0  0
    2.8860  -14.5990    0.0000 C   0  0
    2.0940  -13.4100    0.0000 O   0  0
    2.2000  -15.0570    0.0000 C   0  0  1  0  0  0
    1.4080  -13.8680    0.0000 C   0  0
    1.4600  -14.6910    0.0000 C   0  0  2  0  0  0
    2.3210  -15.8940    0.0000 O   0  0
    0.7650  -15.2070    0.0000 N   0  0
    0.7050  -13.3520    0.0000 C   0  0  1  0  0  0
   -0.1500  -13.2720    0.0000 C   0  0  1  0  0  0
   -0.8470  -12.7980    0.0000 C   0  0
   -1.4520  -12.2290    0.0000 O   0  0
   -0.0150  -15.5670    0.0000 C   0  0
   -0.8000  -15.2620    0.0000 O   0  0
   -0.4220  -16.3010    0.0000 C   0  0
    3.6230  -14.1410    0.0000 C   0  0
    4.0310  -14.8870    0.0000 O   0  0
    4.0770  -13.4600    0.0000 O   0  0
    3.1280  -11.6020    0.0000 C   0  0  1  0  0  0
    2.4710  -12.1300    0.0000 C   0  0  2  0  0  0
    2.8560  -12.9010    0.0000 O   0  0
    1.7870  -11.6160    0.0000 C   0  0
    1.1080  -11.1270    0.0000 O   0  0
    2.7160  -10.8790    0.0000 O   0  0
    0.7020  -12.5130    0.0000 O   0  0
   -0.4650  -14.0380    0.0000 O   0  0
   10.9860  -11.4810    0.0000 C   0  0  1  0  0  0
   10.2730  -11.0650    0.0000 C   0  0
   10.9810  -12.3060    0.0000 O   0  0
    9.5570  -11.4730    0.0000 C   0  0  2  0  0  0
   10.2640  -12.7140    0.0000 C   0  0  1  0  0  0
    9.5520  -12.2980    0.0000 C   0  0  1  0  0  0
    8.1230  -12.2900    0.0000 C   0  0  1  0  0  0
    7.4060  -12.6990    0.0000 C   0  0  1  0  0  0
    8.1280  -11.4650    0.0000 O   0  0
    6.6940  -12.2820    0.0000 C   0  0  2  0  0  0
    7.4160  -11.0490    0.0000 C   0  0  1  0  0  0
    6.6990  -11.4580    0.0000 C   0  0  2  0  0  0
    6.0150  -12.6880    0.0000 O   0  0
    6.4670  -10.6570    0.0000 O   0  0
    7.6180  -10.2050    0.0000 C   0  0
    7.9170   -9.4180    0.0000 O   0  0
    7.5690  -13.5290    0.0000 O   0  0
    8.8360  -12.7320    0.0000 O   0  0
    9.1870  -10.7210    0.0000 O   0  0
   11.7330  -11.1070    0.0000 O   0  0
   10.5140  -13.5300    0.0000 C   0  0
   10.9120  -14.2620    0.0000 O   0  0
   10.4060  -10.2270    0.0000 O   0  0
   12.5030  -11.4020    0.0000 C   0  0
   13.2340  -11.0220    0.0000 C   0  0  1  0  0  0
   13.3390  -10.2040    0.0000 C   0  0  1  0  0  0
   14.1000   -9.8860    0.0000 C   0  0
   14.2060   -9.0680    0.0000 C   0  0
   14.9670   -8.7500    0.0000 C   0  0
   15.0720   -7.9320    0.0000 C   0  0
   15.8340   -7.6140    0.0000 C   0  0
   15.9390   -6.7960    0.0000 C   0  0
   16.7000   -6.4780    0.0000 C   0  0
   16.8060   -5.6600    0.0000 C   0  0
   17.5670   -5.3420    0.0000 C   0  0
   17.6730   -4.5240    0.0000 C   0  0
   18.4340   -4.2060    0.0000 C   0  0
   18.5390   -3.3880    0.0000 C   0  0
   19.3010   -3.0700    0.0000 C   0  0
   19.4060   -2.2520    0.0000 C   0  0
   12.6830   -9.7040    0.0000 O   0  0
   13.8900  -11.5230    0.0000 N   0  0
   14.5610  -11.0390    0.0000 C   0  0
   14.6030  -10.2150    0.0000 O   0  0
   20.1670   -1.9340    0.0000 C   0  0
    5.2650  -12.2750    0.0000 C   0  0  2  0  0  0
    5.6570  -11.5480    0.0000 C   0  0
    4.4410  -12.2990    0.0000 O   0  0
    5.2230  -10.8460    0.0000 C   0  0  1  0  0  0
    4.0070  -11.5970    0.0000 C   0  0
    4.3990  -10.8710    0.0000 C   0  0  2  0  0  0
    5.0600   -9.9940    0.0000 O   0  0
    3.9940  -10.0800    0.0000 N   0  0
    3.3160   -9.5710    0.0000 C   0  0
    2.4210   -9.3470    0.0000 O   0  0
    2.5890   -9.0940    0.0000 C   0  0
    5.3760  -13.1970    0.0000 C   0  0
    5.1180  -13.9940    0.0000 O   0  0
    6.0300  -13.8010    0.0000 O   0  0
   15.2810  -11.5060    0.0000 C   0  0
   16.0220  -11.1390    0.0000 C   0  0
   16.7590  -11.5140    0.0000 C   0  0
   17.5500  -11.1770    0.0000 C   0  0
   18.3710  -11.4340    0.0000 C   0  0
   19.0850  -11.0160    0.0000 C   0  0
   19.6890  -11.6240    0.0000 C   0  0
   20.3860  -11.1230    0.0000 C   0  0
   21.1270  -11.5550    0.0000 C   0  0
   21.8200  -11.1070    0.0000 C   0  0
   22.5550  -11.4820    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/12:0)

> <Source_Id>
HMDB04911

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)C
O)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13121

> <Molecular_Formula>
C64H113N3O29

> <H_Count>
113

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1387.745982

$$$$

  SciTegic01210910592D

102105  0  0  1  0            999 V2000
    3.8230   -5.8020    0.0000 C   0  0
    3.7500   -6.6240    0.0000 C   0  0  1  0  0  0
    4.4260   -7.0980    0.0000 C   0  0  2  0  0  0
    5.1740   -6.7500    0.0000 C   0  0
    5.2470   -5.9290    0.0000 C   0  0  1  0  0  0
    4.5720   -5.4540    0.0000 O   0  0
    6.7450   -3.5240    0.0000 C   0  0
    7.1570   -2.8100    0.0000 C   0  0  1  0  0  0
    7.9820   -2.8090    0.0000 C   0  0  2  0  0  0
    8.3950   -3.5230    0.0000 C   0  0
    7.9830   -4.2380    0.0000 C   0  0  1  0  0  0
    7.1580   -4.2380    0.0000 O   0  0
   10.1700   -5.3980    0.0000 C   0  0  2  0  0  0
    9.4410   -5.0110    0.0000 C   0  0  1  0  0  0
    8.9690   -5.5010    0.0000 C   0  0  1  0  0  0
    8.7710   -6.2740    0.0000 C   0  0  2  0  0  0
    9.5000   -6.6600    0.0000 C   0  0  1  0  0  0
   10.1990   -6.2230    0.0000 O   0  0
   10.2870   -8.6960    0.0000 C   0  0  2  0  0  0
   10.2580   -7.8720    0.0000 C   0  0  2  0  0  0
   10.9570   -7.4340    0.0000 C   0  0  1  0  0  0
   11.6860   -7.8200    0.0000 C   0  0  2  0  0  0
   11.7150   -8.6450    0.0000 C   0  0  1  0  0  0
   11.0160   -9.0830    0.0000 O   0  0
    3.0960   -5.3840    0.0000 C   0  0  1  0  0  0
    3.0950   -4.5590    0.0000 C   0  0  1  0  0  0
    3.8090   -4.1450    0.0000 C   0  0
    4.5240   -4.5570    0.0000 O   0  0
    2.8690   -6.7310    0.0000 N   0  0
    2.3800   -4.1470    0.0000 O   0  0
    6.0200   -6.3380    0.0000 C   0  0
    2.0000   -6.8020    0.0000 C   0  0
    1.5300   -6.1230    0.0000 C   0  0
    1.6460   -7.5470    0.0000 O   0  0
    4.3460   -7.9590    0.0000 O   0  0
    5.5630   -5.0860    0.0000 O   0  0
    6.0510   -7.1620    0.0000 O   0  0
    6.7190   -5.8990    0.0000 O   0  0
    5.8620   -3.6110    0.0000 C   0  0  1  0  0  0
    5.2530   -4.2520    0.0000 C   0  0  1  0  0  0
    4.4720   -3.9010    0.0000 C   0  0
    3.6740   -3.5640    0.0000 O   0  0
    5.3820   -2.8880    0.0000 O   0  0
    8.5170   -2.1180    0.0000 O   0  0
    6.6780   -2.0650    0.0000 N   0  0
    8.6370   -4.7680    0.0000 C   0  0
    6.0290   -1.5100    0.0000 C   0  0
    5.1930   -1.3950    0.0000 C   0  0
    5.2820   -1.0380    0.0000 O   0  0
    8.2150   -5.6320    0.0000 O   0  0
    9.1050   -4.0230    0.0000 O   0  0
    8.0880   -5.0820    0.0000 O   0  0
   10.0260   -4.3410    0.0000 O   0  0
   11.0060   -5.1010    0.0000 C   0  0
    9.4630   -7.5330    0.0000 O   0  0
   12.4820   -9.0310    0.0000 O   0  0
    9.6610   -9.3130    0.0000 C   0  0
   11.3300   -6.6420    0.0000 O   0  0
    8.1910   -6.9380    0.0000 O   0  0
   12.4120   -7.3300    0.0000 O   0  0
   11.5370   -4.4130    0.0000 O   0  0
    9.3270  -10.1120    0.0000 O   0  0
    2.3820   -5.7970    0.0000 O   0  0
   13.2210   -8.5860    0.0000 C   0  0
   13.9190   -9.0940    0.0000 C   0  0  1  0  0  0
   13.6720   -9.9400    0.0000 C   0  0  1  0  0  0
   14.3000  -10.5420    0.0000 C   0  0
   14.8130  -11.2130    0.0000 C   0  0
   15.6450  -11.4610    0.0000 C   0  0
   15.8100  -12.3050    0.0000 C   0  0
   15.1040  -12.8040    0.0000 C   0  0
   14.8020  -13.6040    0.0000 C   0  0
   13.9970  -13.9030    0.0000 C   0  0
   14.0500  -14.7280    0.0000 C   0  0
   13.3800  -15.2080    0.0000 C   0  0
   13.3790  -16.0360    0.0000 C   0  0
   12.7100  -16.5260    0.0000 C   0  0
   12.6150  -17.3510    0.0000 C   0  0
   12.0760  -17.9830    0.0000 C   0  0
   11.8150  -18.7700    0.0000 C   0  0
   11.1980  -19.3200    0.0000 C   0  0
   14.6060   -8.5560    0.0000 N   0  0
   15.4250   -8.7440    0.0000 C   0  0
   16.0560   -8.1990    0.0000 C   0  0
   16.8060   -8.5470    0.0000 C   0  0
   17.5870   -8.2970    0.0000 C   0  0
   18.2060   -8.8440    0.0000 C   0  0
   18.9020   -8.3940    0.0000 C   0  0
   19.6180   -8.8000    0.0000 C   0  0
   20.4140   -8.5860    0.0000 C   0  0
   21.1790   -8.9790    0.0000 C   0  0
   21.8690   -8.5170    0.0000 C   0  0
   21.8880   -7.6880    0.0000 C   0  0
   22.3690   -7.0170    0.0000 C   0  0
   22.3660   -6.1910    0.0000 C   0  0
   23.0280   -5.6920    0.0000 C   0  0
   23.1360   -4.8710    0.0000 C   0  0
   23.6790   -4.2440    0.0000 C   0  0
   23.9450   -3.4580    0.0000 C   0  0
   24.5560   -2.9020    0.0000 C   0  0
   15.7140   -9.5630    0.0000 O   0  0
   13.0280  -10.5240    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 25  1  0
  2  3  1  0
  2 29  1  1
  3  4  1  0
  3 35  1  6
  4  5  1  0
  5  6  1  0
  5 31  1  1
  5 36  1  6
  7  8  1  0
  7 12  1  0
  7 39  1  0
  8  9  1  0
  8 45  1  6
  9 10  1  0
  9 44  1  1
 10 11  1  0
 11 12  1  0
 11 46  1  6
 11 52  1  1
 13 14  1  0
 13 18  1  0
 13 54  1  1
 14 15  1  0
 14 53  1  1
 15 16  1  0
 15 52  1  1
 16 17  1  0
 16 59  1  6
 17 18  1  0
 17 55  1  1
 19 20  1  0
 19 24  1  0
 19 57  1  6
 20 21  1  0
 20 55  1  1
 21 22  1  0
 21 58  1  6
 22 23  1  0
 22 60  1  1
 23 24  1  0
 23 56  1  6
 25 26  1  0
 25 63  1  6
 26 27  1  0
 26 30  1  6
 27 28  1  0
 29 32  1  0
 31 37  2  0
 31 38  1  0
 32 33  1  0
 32 34  2  0
 36 40  1  0
 39 40  1  0
 39 43  1  1
 40 41  1  6
 41 42  1  0
 45 47  1  0
 46 50  2  0
 46 51  1  0
 47 48  1  0
 47 49  2  0
 54 61  1  0
 56 64  1  0
 57 62  1  0
 64 65  1  0
 65 66  1  0
 65 82  1  6
 66 67  1  0
 66102  1  1
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 82 83  1  0
 83 84  1  0
 83101  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/9Z-18:1)

> <Source_Id>
HMDB04912

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)C
O)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13122

> <Molecular_Formula>
C70H123N3O29

> <H_Count>
123

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1469.824232

$$$$

  SciTegic01210910592D

100103  0  0  1  0            999 V2000
    3.4140  -13.0760    0.0000 C   0  0  1  0  0  0
    3.4720  -13.8990    0.0000 C   0  0
    2.6730  -12.7150    0.0000 O   0  0
    2.7880  -14.3610    0.0000 C   0  0  1  0  0  0
    1.9890  -13.1760    0.0000 C   0  0
    2.0460  -13.9990    0.0000 C   0  0  2  0  0  0
    2.9220  -15.1950    0.0000 O   0  0
    1.3560  -14.5300    0.0000 N   0  0
    1.2430  -12.7090    0.0000 C   0  0  1  0  0  0
    0.3910  -12.5780    0.0000 C   0  0  1  0  0  0
   -0.2360  -12.0020    0.0000 C   0  0
   -0.9590  -11.5670    0.0000 O   0  0
    0.6110  -14.9690    0.0000 C   0  0
   -0.2090  -14.7200    0.0000 O   0  0
    0.3400  -15.7490    0.0000 C   0  0
    4.2160  -13.4450    0.0000 C   0  0
    4.6100  -14.2050    0.0000 O   0  0
    4.6880  -12.7750    0.0000 O   0  0
    3.7090  -10.8830    0.0000 C   0  0  1  0  0  0
    3.0600  -11.4080    0.0000 C   0  0  2  0  0  0
    3.3980  -12.1990    0.0000 O   0  0
    2.3760  -10.8960    0.0000 C   0  0
    1.7110  -10.3840    0.0000 O   0  0
    3.3230  -10.1350    0.0000 O   0  0
    1.3740  -11.8690    0.0000 O   0  0
   -0.1020  -13.2700    0.0000 O   0  0
   11.5540  -10.7370    0.0000 C   0  0  1  0  0  0
   10.8400  -10.3250    0.0000 C   0  0
   11.5540  -11.5620    0.0000 O   0  0
   10.1250  -10.7370    0.0000 C   0  0  2  0  0  0
   10.8400  -11.9750    0.0000 C   0  0  1  0  0  0
   10.1250  -11.5620    0.0000 C   0  0  1  0  0  0
    8.6960  -11.5620    0.0000 C   0  0  1  0  0  0
    7.9820  -11.9750    0.0000 C   0  0  1  0  0  0
    8.6960  -10.7370    0.0000 O   0  0
    7.2670  -11.5620    0.0000 C   0  0  2  0  0  0
    7.9820  -10.3250    0.0000 C   0  0  1  0  0  0
    7.2670  -10.7370    0.0000 C   0  0  2  0  0  0
    6.5870  -11.9720    0.0000 O   0  0
    7.0250   -9.9210    0.0000 O   0  0
    8.1660   -9.4750    0.0000 C   0  0
    8.4230   -8.6720    0.0000 O   0  0
    8.1600  -12.8020    0.0000 O   0  0
    9.4120  -12.0100    0.0000 O   0  0
    9.7500   -9.9810    0.0000 O   0  0
   12.3060  -10.3680    0.0000 O   0  0
   11.1180  -12.7860    0.0000 C   0  0
   11.4690  -13.5460    0.0000 O   0  0
   10.9840   -9.4890    0.0000 O   0  0
   13.0860  -10.6340    0.0000 C   0  0
   13.8170  -10.2540    0.0000 C   0  0  1  0  0  0
   13.9310   -9.4370    0.0000 C   0  0  1  0  0  0
   14.6950   -9.1270    0.0000 C   0  0
   14.8090   -8.3100    0.0000 C   0  0
   15.5740   -8.0000    0.0000 C   0  0
   15.6880   -7.1830    0.0000 C   0  0
   16.4530   -6.8730    0.0000 C   0  0
   16.5670   -6.0560    0.0000 C   0  0
   17.3310   -5.7460    0.0000 C   0  0
   17.4450   -4.9290    0.0000 C   0  0
   18.2100   -4.6200    0.0000 C   0  0
   18.3240   -3.8020    0.0000 C   0  0
   19.0890   -3.4930    0.0000 C   0  0
   19.2030   -2.6760    0.0000 C   0  0
   19.9670   -2.3660    0.0000 C   0  0
   20.0810   -1.5490    0.0000 C   0  0
   13.2800   -8.9300    0.0000 O   0  0
   14.4710  -10.7640    0.0000 N   0  0
   15.1340  -10.2730    0.0000 C   0  0
   15.1720   -9.4490    0.0000 O   0  0
   20.8460   -1.2390    0.0000 C   0  0
    5.8380  -11.5620    0.0000 C   0  0  2  0  0  0
    6.2260  -10.8340    0.0000 C   0  0
    5.0140  -11.5910    0.0000 O   0  0
    5.7880  -10.1340    0.0000 C   0  0  1  0  0  0
    4.5760  -10.8910    0.0000 C   0  0
    4.9640  -10.1630    0.0000 C   0  0  2  0  0  0
    5.5760   -9.2910    0.0000 O   0  0
    4.5950   -9.3550    0.0000 N   0  0
    3.9050   -8.8350    0.0000 C   0  0
    3.4080   -8.1750    0.0000 O   0  0
    3.1950   -8.3640    0.0000 C   0  0
    5.9610  -12.5130    0.0000 C   0  0
    5.6900  -13.3240    0.0000 O   0  0
    6.6420  -13.0980    0.0000 O   0  0
   15.8540  -10.7340    0.0000 C   0  0
   16.6000  -10.3800    0.0000 C   0  0
   17.3470  -10.7360    0.0000 C   0  0
   18.1430  -10.4200    0.0000 C   0  0
   18.9740  -10.6330    0.0000 C   0  0
   19.6800  -10.2020    0.0000 C   0  0
   20.2510  -10.8480    0.0000 C   0  0
   20.8260  -10.2080    0.0000 C   0  0
   21.4410  -10.8050    0.0000 C   0  0
   22.1820  -10.4310    0.0000 C   0  0
   22.9940  -10.7100    0.0000 C   0  0
   23.8280  -10.5100    0.0000 C   0  0
   24.6600  -10.4900    0.0000 C   0  0
   25.4800  -10.3680    0.0000 C   0  0
   25.9930  -11.0140    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/16:0)

> <Source_Id>
HMDB04913

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=
O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13123

> <Molecular_Formula>
C68H121N3O29

> <H_Count>
121

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1443.808582

$$$$

  SciTegic01210910592D

102105  0  0  1  0            999 V2000
    3.7410  -12.7350    0.0000 C   0  0  1  0  0  0
    3.8000  -13.5580    0.0000 C   0  0
    2.9980  -12.3760    0.0000 O   0  0
    3.1180  -14.0210    0.0000 C   0  0  1  0  0  0
    2.3160  -12.8390    0.0000 C   0  0
    2.3750  -13.6610    0.0000 C   0  0  2  0  0  0
    3.2480  -14.8570    0.0000 O   0  0
    1.6650  -14.1710    0.0000 N   0  0
    1.5950  -12.3290    0.0000 C   0  0  1  0  0  0
    0.7520  -12.2460    0.0000 C   0  0  1  0  0  0
    0.0290  -11.7740    0.0000 C   0  0
   -0.6200  -11.2120    0.0000 O   0  0
    0.8910  -14.5540    0.0000 C   0  0
    0.0930  -14.3200    0.0000 O   0  0
    0.5860  -15.3430    0.0000 C   0  0
    4.5320  -13.1000    0.0000 C   0  0
    4.9470  -13.8420    0.0000 O   0  0
    4.9930  -12.4230    0.0000 O   0  0
    4.0180  -10.5300    0.0000 C   0  0  1  0  0  0
    3.3730  -11.0750    0.0000 C   0  0  2  0  0  0
    3.7320  -11.8500    0.0000 O   0  0
    2.6770  -10.5490    0.0000 C   0  0
    1.9960  -10.0710    0.0000 O   0  0
    3.6040   -9.8090    0.0000 O   0  0
    1.6000  -11.5110    0.0000 O   0  0
    0.3660  -12.9810    0.0000 O   0  0
   11.8740  -10.3750    0.0000 C   0  0  1  0  0  0
   11.1580   -9.9640    0.0000 C   0  0
   11.8760  -11.2000    0.0000 O   0  0
   10.4450  -10.3790    0.0000 C   0  0  2  0  0  0
   11.1630  -11.6140    0.0000 C   0  0  1  0  0  0
   10.4470  -11.2040    0.0000 C   0  0  1  0  0  0
    9.0180  -11.2070    0.0000 C   0  0  1  0  0  0
    8.3050  -11.6220    0.0000 C   0  0  1  0  0  0
    9.0160  -10.3820    0.0000 O   0  0
    7.5890  -11.2110    0.0000 C   0  0  2  0  0  0
    8.3010   -9.9720    0.0000 C   0  0  1  0  0  0
    7.5870  -10.3860    0.0000 C   0  0  2  0  0  0
    6.9130  -11.6270    0.0000 O   0  0
    7.3420   -9.5600    0.0000 O   0  0
    8.5050   -9.1310    0.0000 C   0  0
    8.7600   -8.3290    0.0000 O   0  0
    8.4680  -12.4530    0.0000 O   0  0
    9.7350  -11.6420    0.0000 O   0  0
   10.0720   -9.6180    0.0000 O   0  0
   12.6220   -9.9990    0.0000 O   0  0
   11.4340  -12.4240    0.0000 C   0  0
   11.8110  -13.1700    0.0000 O   0  0
   11.2880   -9.1260    0.0000 O   0  0
   13.3990  -10.2760    0.0000 C   0  0
   14.1260   -9.8930    0.0000 C   0  0  1  0  0  0
   14.2290   -9.0750    0.0000 C   0  0  1  0  0  0
   14.9890   -8.7550    0.0000 C   0  0
   15.0920   -7.9360    0.0000 C   0  0
   15.8520   -7.6160    0.0000 C   0  0
   15.9550   -6.7980    0.0000 C   0  0
   16.7160   -6.4770    0.0000 C   0  0
   16.8190   -5.6590    0.0000 C   0  0
   17.5790   -5.3390    0.0000 C   0  0
   17.6820   -4.5200    0.0000 C   0  0
   18.4420   -4.2000    0.0000 C   0  0
   18.5450   -3.3810    0.0000 C   0  0
   19.3060   -3.0610    0.0000 C   0  0
   19.4080   -2.2430    0.0000 C   0  0
   20.1690   -1.9230    0.0000 C   0  0
   20.2720   -1.1040    0.0000 C   0  0
   13.5710   -8.5760    0.0000 O   0  0
   14.7850  -10.3930    0.0000 N   0  0
   15.4490   -9.9040    0.0000 C   0  0
   15.4810   -9.0800    0.0000 O   0  0
   21.0320   -0.7840    0.0000 C   0  0
    6.1600  -11.2150    0.0000 C   0  0  2  0  0  0
    6.5460  -10.4850    0.0000 C   0  0
    5.3360  -11.2460    0.0000 O   0  0
    6.1070   -9.7870    0.0000 C   0  0  1  0  0  0
    4.8970  -10.5470    0.0000 C   0  0
    5.2820   -9.8180    0.0000 C   0  0  2  0  0  0
    5.9220   -8.9380    0.0000 O   0  0
    4.8750   -9.0360    0.0000 N   0  0
    4.2020   -8.4750    0.0000 C   0  0
    3.7440   -8.3130    0.0000 O   0  0
    3.4670   -8.0480    0.0000 C   0  0
    6.2660  -12.1500    0.0000 C   0  0
    6.0450  -12.9620    0.0000 O   0  0
    6.9330  -12.7330    0.0000 O   0  0
   16.1730  -10.3600    0.0000 C   0  0
   16.9120  -10.0010    0.0000 C   0  0
   17.6520  -10.3590    0.0000 C   0  0
   18.4450  -10.0280    0.0000 C   0  0
   19.2720  -10.2630    0.0000 C   0  0
   19.9740   -9.8280    0.0000 C   0  0
   20.5590  -10.4590    0.0000 C   0  0
   21.1340   -9.8180    0.0000 C   0  0
   21.7440  -10.4200    0.0000 C   0  0
   22.4620  -10.0000    0.0000 C   0  0
   23.2240  -10.4050    0.0000 C   0  0
   24.0030  -10.0440    0.0000 C   0  0
   24.8210  -10.1750    0.0000 C   0  0
   25.6080   -9.9280    0.0000 C   0  0
   26.4090  -10.2430    0.0000 C   0  0
   27.2360   -9.9990    0.0000 C   0  0
   27.8340  -10.5670    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/18:0)

> <Source_Id>
HMDB04914

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C
(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13124

> <Molecular_Formula>
C70H125N3O29

> <H_Count>
125

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1471.839882

$$$$

  SciTegic01210910592D

104107  0  0  1  0            999 V2000
    4.0440  -12.2590    0.0000 C   0  0  1  0  0  0
    4.0960  -13.0820    0.0000 C   0  0
    3.3060  -11.8920    0.0000 O   0  0
    3.4080  -13.5380    0.0000 C   0  0  1  0  0  0
    2.6180  -12.3480    0.0000 C   0  0
    2.6690  -13.1710    0.0000 C   0  0  2  0  0  0
    3.5280  -14.3750    0.0000 O   0  0
    1.9860  -13.6590    0.0000 N   0  0
    1.9210  -11.8370    0.0000 C   0  0  1  0  0  0
    1.0630  -11.7350    0.0000 C   0  0  1  0  0  0
    0.3500  -11.2580    0.0000 C   0  0
   -0.2490  -10.6930    0.0000 O   0  0
    1.2190  -14.0560    0.0000 C   0  0
    0.4340  -13.7610    0.0000 O   0  0
    0.7960  -14.7880    0.0000 C   0  0
    4.8380  -12.6340    0.0000 C   0  0
    5.2470  -13.3840    0.0000 O   0  0
    5.2910  -11.9510    0.0000 O   0  0
    4.3330  -10.0770    0.0000 C   0  0  1  0  0  0
    3.6800  -10.6190    0.0000 C   0  0  2  0  0  0
    4.0740  -11.3860    0.0000 O   0  0
    2.9830  -10.0940    0.0000 C   0  0
    2.3190   -9.5850    0.0000 O   0  0
    3.9320   -9.3400    0.0000 O   0  0
    1.9160  -10.9940    0.0000 O   0  0
    0.7310  -12.4860    0.0000 O   0  0
   12.2020   -9.9830    0.0000 C   0  0  1  0  0  0
   11.4900   -9.5650    0.0000 C   0  0
   12.1950  -10.8080    0.0000 O   0  0
   10.7730   -9.9720    0.0000 C   0  0  2  0  0  0
   11.4780  -11.2150    0.0000 C   0  0  1  0  0  0
   10.7660  -10.7970    0.0000 C   0  0  1  0  0  0
    9.3380  -10.7860    0.0000 C   0  0  1  0  0  0
    8.6200  -11.1930    0.0000 C   0  0  1  0  0  0
    9.3440   -9.9610    0.0000 O   0  0
    7.9090  -10.7750    0.0000 C   0  0  2  0  0  0
    8.6330   -9.5430    0.0000 C   0  0  1  0  0  0
    7.9150   -9.9500    0.0000 C   0  0  2  0  0  0
    7.2280  -11.1800    0.0000 O   0  0
    7.6700   -9.1290    0.0000 O   0  0
    8.8460   -8.6830    0.0000 C   0  0
    9.1400   -7.8820    0.0000 O   0  0
    8.7820  -12.0240    0.0000 O   0  0
   10.0500  -11.2340    0.0000 O   0  0
   10.4060   -9.2100    0.0000 O   0  0
   12.9520   -9.6100    0.0000 O   0  0
   11.7280  -12.0360    0.0000 C   0  0
   12.1220  -12.7730    0.0000 O   0  0
   11.6270   -8.7280    0.0000 O   0  0
   13.7220   -9.9060    0.0000 C   0  0
   14.4520   -9.5280    0.0000 C   0  0  1  0  0  0
   14.5620   -8.7100    0.0000 C   0  0  1  0  0  0
   15.3250   -8.3960    0.0000 C   0  0
   15.4350   -7.5790    0.0000 C   0  0
   16.1980   -7.2650    0.0000 C   0  0
   16.3080   -6.4470    0.0000 C   0  0
   17.0710   -6.1330    0.0000 C   0  0
   17.1800   -5.3160    0.0000 C   0  0
   17.9430   -5.0020    0.0000 C   0  0
   18.0530   -4.1840    0.0000 C   0  0
   18.8160   -3.8710    0.0000 C   0  0
   18.9260   -3.0530    0.0000 C   0  0
   19.6890   -2.7390    0.0000 C   0  0
   19.7990   -1.9220    0.0000 C   0  0
   20.5620   -1.6080    0.0000 C   0  0
   20.6720   -0.7900    0.0000 C   0  0
   13.9090   -8.2060    0.0000 O   0  0
   15.1070  -10.0330    0.0000 N   0  0
   15.7800   -9.5490    0.0000 C   0  0
   15.8250   -8.7250    0.0000 O   0  0
   21.4340   -0.4760    0.0000 C   0  0
    6.4800  -10.7640    0.0000 C   0  0  2  0  0  0
    6.8730  -10.0380    0.0000 C   0  0
    5.6550  -10.7860    0.0000 O   0  0
    6.4410   -9.3350    0.0000 C   0  0  1  0  0  0
    5.2230  -10.0830    0.0000 C   0  0
    5.6160   -9.3570    0.0000 C   0  0  2  0  0  0
    6.2700   -8.4820    0.0000 O   0  0
    5.2080   -8.5740    0.0000 N   0  0
    4.5480   -8.0360    0.0000 C   0  0
    3.6450   -7.8150    0.0000 O   0  0
    3.8220   -7.5770    0.0000 C   0  0
    6.5710  -11.6990    0.0000 C   0  0
    6.3430  -12.5100    0.0000 O   0  0
    7.2250  -12.2950    0.0000 O   0  0
   16.4970  -10.0160    0.0000 C   0  0
   17.2390   -9.6540    0.0000 C   0  0
   17.9760  -10.0290    0.0000 C   0  0
   18.7660   -9.6960    0.0000 C   0  0
   19.5840   -9.9580    0.0000 C   0  0
   20.2920   -9.5250    0.0000 C   0  0
   20.8780  -10.1520    0.0000 C   0  0
   21.4660   -9.5270    0.0000 C   0  0
   22.0750  -10.1280    0.0000 C   0  0
   22.7930   -9.7050    0.0000 C   0  0
   23.5300  -10.1490    0.0000 C   0  0
   24.3010   -9.7730    0.0000 C   0  0
   25.1120   -9.9490    0.0000 C   0  0
   25.8260   -9.5370    0.0000 C   0  0
   26.5530   -9.9930    0.0000 C   0  0
   27.4150   -9.9060    0.0000 C   0  0
   28.2040  -10.1640    0.0000 C   0  0
   28.8570   -9.6100    0.0000 C   0  0
   29.6340   -9.8880    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/20:0)

> <Source_Id>
HMDB04915

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO
)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13125

> <Molecular_Formula>
C72H129N3O29

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1499.871182

$$$$

  SciTegic01210910592D

106109  0  0  1  0            999 V2000
    4.4130  -11.9140    0.0000 C   0  0  1  0  0  0
    4.4700  -12.7370    0.0000 C   0  0
    3.6720  -11.5520    0.0000 O   0  0
    3.7860  -13.1980    0.0000 C   0  0  1  0  0  0
    2.9880  -12.0130    0.0000 C   0  0
    3.0450  -12.8360    0.0000 C   0  0  2  0  0  0
    3.9130  -14.0340    0.0000 O   0  0
    2.3710  -13.3850    0.0000 N   0  0
    2.2840  -11.5030    0.0000 C   0  0  1  0  0  0
    1.4250  -11.4120    0.0000 C   0  0  1  0  0  0
    0.7260  -10.9390    0.0000 C   0  0
    0.1050  -10.3780    0.0000 O   0  0
    1.5880  -13.7480    0.0000 C   0  0
    0.8090  -13.4320    0.0000 O   0  0
    1.1820  -14.4780    0.0000 C   0  0
    5.2040  -12.2780    0.0000 C   0  0
    5.6090  -13.0250    0.0000 O   0  0
    5.6660  -11.6040    0.0000 O   0  0
    4.7010   -9.7310    0.0000 C   0  0  1  0  0  0
    4.0510  -10.2620    0.0000 C   0  0  2  0  0  0
    4.4260  -11.0420    0.0000 O   0  0
    3.3670   -9.7480    0.0000 C   0  0
    2.6780   -9.2660    0.0000 O   0  0
    4.2920   -9.0100    0.0000 O   0  0
    2.2860  -10.6640    0.0000 O   0  0
    1.0860  -12.1690    0.0000 O   0  0
   12.5540   -9.5790    0.0000 C   0  0  1  0  0  0
   11.8400   -9.1660    0.0000 C   0  0
   12.5540  -10.4040    0.0000 O   0  0
   11.1250   -9.5780    0.0000 C   0  0  2  0  0  0
   11.8390  -10.8160    0.0000 C   0  0  1  0  0  0
   11.1250  -10.4040    0.0000 C   0  0  1  0  0  0
    9.6960  -10.4030    0.0000 C   0  0  1  0  0  0
    8.9810  -10.8150    0.0000 C   0  0  1  0  0  0
    9.6960   -9.5780    0.0000 O   0  0
    8.2670  -10.4020    0.0000 C   0  0  2  0  0  0
    8.9820   -9.1650    0.0000 C   0  0  1  0  0  0
    8.2670   -9.5770    0.0000 C   0  0  2  0  0  0
    7.5890  -10.8100    0.0000 O   0  0
    8.0300   -8.7520    0.0000 O   0  0
    9.1800   -8.3250    0.0000 C   0  0
    9.4600   -7.5350    0.0000 O   0  0
    9.1440  -11.6460    0.0000 O   0  0
   10.4110  -10.8400    0.0000 O   0  0
   10.7480   -8.8220    0.0000 O   0  0
   13.3000   -9.2030    0.0000 O   0  0
   12.0980  -11.6280    0.0000 C   0  0
   12.4910  -12.3640    0.0000 O   0  0
   11.9750   -8.3290    0.0000 O   0  0
   14.0730   -9.4920    0.0000 C   0  0
   14.8020   -9.1080    0.0000 C   0  0  1  0  0  0
   14.9060   -8.2900    0.0000 C   0  0  1  0  0  0
   15.6670   -7.9700    0.0000 C   0  0
   15.7710   -7.1520    0.0000 C   0  0
   16.5320   -6.8320    0.0000 C   0  0
   16.6350   -6.0140    0.0000 C   0  0
   17.3960   -5.6950    0.0000 C   0  0
   17.5000   -4.8760    0.0000 C   0  0
   18.2600   -4.5570    0.0000 C   0  0
   18.3640   -3.7380    0.0000 C   0  0
   19.1250   -3.4190    0.0000 C   0  0
   19.2290   -2.6010    0.0000 C   0  0
   19.9890   -2.2810    0.0000 C   0  0
   20.0930   -1.4630    0.0000 C   0  0
   20.8540   -1.1440    0.0000 C   0  0
   20.9580   -0.3250    0.0000 C   0  0
   14.2490   -7.7910    0.0000 O   0  0
   15.4600   -9.6080    0.0000 N   0  0
   16.1280   -9.1190    0.0000 C   0  0
   16.1660   -8.2950    0.0000 O   0  0
   21.7180   -0.0060    0.0000 C   0  0
    6.8380  -10.4010    0.0000 C   0  0  2  0  0  0
    7.2260   -9.6730    0.0000 C   0  0
    6.0130  -10.4300    0.0000 O   0  0
    6.7890   -8.9730    0.0000 C   0  0  1  0  0  0
    5.5770   -9.7300    0.0000 C   0  0
    5.9640   -9.0010    0.0000 C   0  0  2  0  0  0
    6.6090   -8.1230    0.0000 O   0  0
    5.5680   -8.2070    0.0000 N   0  0
    4.8770   -7.6980    0.0000 C   0  0
    3.9920   -7.4660    0.0000 O   0  0
    4.1590   -7.2330    0.0000 C   0  0
    6.9600  -11.3230    0.0000 C   0  0
    6.7060  -12.1200    0.0000 O   0  0
    7.6150  -11.9270    0.0000 O   0  0
   16.8500   -9.5820    0.0000 C   0  0
   17.5890   -9.2140    0.0000 C   0  0
   18.3280   -9.5830    0.0000 C   0  0
   19.1170   -9.2460    0.0000 C   0  0
   19.9380   -9.4980    0.0000 C   0  0
   20.6410   -9.0640    0.0000 C   0  0
   21.2310   -9.6860    0.0000 C   0  0
   21.8150   -9.0550    0.0000 C   0  0
   22.4280   -9.6520    0.0000 C   0  0
   23.1380   -9.2260    0.0000 C   0  0
   23.8740   -9.6680    0.0000 C   0  0
   24.6390   -9.2820    0.0000 C   0  0
   25.4470   -9.4680    0.0000 C   0  0
   26.1210   -8.9910    0.0000 C   0  0
   26.8050   -9.5060    0.0000 C   0  0
   27.6430   -9.3000    0.0000 C   0  0
   28.3580   -9.7100    0.0000 C   0  0
   29.1080   -9.2900    0.0000 C   0  0
   29.9650   -9.3890    0.0000 C   0  0
   30.7720   -9.2030    0.0000 C   0  0
   31.3350   -9.8060    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/22:0)

> <Source_Id>
HMDB04916

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)
CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13126

> <Molecular_Formula>
C74H133N3O29

> <H_Count>
133

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
74

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1527.902482

$$$$

  SciTegic01210910592D

108111  0  0  1  0            999 V2000
    4.9850   -3.9780    0.0000 C   0  0  1  0  0  0
    4.2810   -4.4070    0.0000 C   0  0
    4.9650   -3.1530    0.0000 O   0  0
    3.5570   -4.0120    0.0000 C   0  0  1  0  0  0
    4.2410   -2.7580    0.0000 C   0  0
    3.5360   -3.1880    0.0000 C   0  0  2  0  0  0
    2.8640   -4.5050    0.0000 O   0  0
    2.7360   -2.8600    0.0000 N   0  0
    4.3790   -1.8870    0.0000 C   0  0  1  0  0  0
    4.1160   -1.0680    0.0000 C   0  0  1  0  0  0
    4.1510   -0.2070    0.0000 C   0  0
    4.3990    0.6030    0.0000 O   0  0
    2.0630   -2.3500    0.0000 C   0  0
    2.0370   -1.5050    0.0000 O   0  0
    1.2160   -2.3510    0.0000 C   0  0
    5.0040   -4.8500    0.0000 C   0  0
    4.5160   -5.5470    0.0000 O   0  0
    5.8100   -4.9820    0.0000 O   0  0
    7.0640   -3.2130    0.0000 C   0  0  1  0  0  0
    6.3000   -2.8690    0.0000 C   0  0  2  0  0  0
    5.7570   -3.5530    0.0000 O   0  0
    6.4540   -2.0200    0.0000 C   0  0
    6.5340   -1.1870    0.0000 O   0  0
    7.5020   -2.5050    0.0000 O   0  0
    5.0920   -1.4800    0.0000 O   0  0
    3.2850   -1.1140    0.0000 O   0  0
   10.8070  -10.1280    0.0000 C   0  0  1  0  0  0
   10.8450   -9.3040    0.0000 C   0  0
   10.0750  -10.5070    0.0000 O   0  0
   10.1500   -8.8590    0.0000 C   0  0  2  0  0  0
    9.3800  -10.0630    0.0000 C   0  0  1  0  0  0
    9.4170   -9.2390    0.0000 C   0  0  1  0  0  0
    8.7600   -7.9700    0.0000 C   0  0  1  0  0  0
    8.0650   -7.5250    0.0000 C   0  0  1  0  0  0
    9.4920   -7.5900    0.0000 O   0  0
    8.1020   -6.7010    0.0000 C   0  0  2  0  0  0
    9.5300   -6.7660    0.0000 C   0  0  1  0  0  0
    8.8350   -6.3220    0.0000 C   0  0  2  0  0  0
    7.4250   -6.2880    0.0000 O   0  0
    9.4380   -5.7050    0.0000 O   0  0
   10.3760   -6.6010    0.0000 C   0  0
   11.1850   -6.3890    0.0000 O   0  0
    7.4030   -8.0620    0.0000 O   0  0
    8.6990   -8.8080    0.0000 O   0  0
   10.6450   -8.1720    0.0000 O   0  0
   11.3950  -10.7310    0.0000 O   0  0
    8.7910  -10.6800    0.0000 C   0  0
    8.3020  -11.3560    0.0000 O   0  0
   11.6290   -8.9760    0.0000 O   0  0
   12.2230  -10.7630    0.0000 C   0  0
   13.0500  -10.7710    0.0000 C   0  0  1  0  0  0
   13.1900  -11.5840    0.0000 C   0  0  1  0  0  0
   13.9640  -11.8690    0.0000 C   0  0
   14.1050  -12.6820    0.0000 C   0  0
   14.8790  -12.9660    0.0000 C   0  0
   15.5130  -12.4380    0.0000 C   0  0
   16.2870  -12.7230    0.0000 C   0  0
   16.9210  -12.1950    0.0000 C   0  0
   17.6960  -12.4790    0.0000 C   0  0
   18.3290  -11.9510    0.0000 C   0  0
   19.1040  -12.2360    0.0000 C   0  0
   19.7370  -11.7080    0.0000 C   0  0
   20.5120  -11.9920    0.0000 C   0  0
   21.1450  -11.4640    0.0000 C   0  0
   21.9200  -11.7490    0.0000 C   0  0
   22.5530  -11.2210    0.0000 C   0  0
   12.5560  -12.1120    0.0000 O   0  0
   13.6870  -10.2400    0.0000 N   0  0
   14.3630  -10.7150    0.0000 C   0  0
   14.3310  -11.5400    0.0000 O   0  0
    7.4450   -5.4320    0.0000 C   0  0  2  0  0  0
    8.2700   -5.4410    0.0000 C   0  0
    7.0400   -4.7140    0.0000 O   0  0
    8.6900   -4.7310    0.0000 C   0  0  1  0  0  0
    7.4600   -4.0040    0.0000 C   0  0
    8.2850   -4.0120    0.0000 C   0  0  2  0  0  0
    9.3570   -4.1460    0.0000 O   0  0
    8.7750   -3.2680    0.0000 N   0  0
    8.9670   -2.4320    0.0000 C   0  0
    8.8860   -1.9350    0.0000 O   0  0
    9.0210   -1.5730    0.0000 C   0  0
    6.6700   -5.9300    0.0000 C   0  0
    5.8420   -6.1320    0.0000 O   0  0
    6.4830   -6.8050    0.0000 O   0  0
   15.1240  -10.3140    0.0000 C   0  0
   15.8410  -10.7260    0.0000 C   0  0
   16.6370  -10.4990    0.0000 C   0  0
   17.4550  -10.7680    0.0000 C   0  0
   18.1730  -10.3560    0.0000 C   0  0
   18.7380  -11.0030    0.0000 C   0  0
   19.3570  -10.4090    0.0000 C   0  0
   19.9620  -11.0140    0.0000 C   0  0
   20.7080  -10.6580    0.0000 C   0  0
   21.4890  -11.0150    0.0000 C   0  0
   22.3220  -10.8100    0.0000 C   0  0
   23.1480  -10.8870    0.0000 C   0  0
   23.9680  -10.7630    0.0000 C   0  0
   24.4820  -11.4080    0.0000 C   0  0
   24.1810  -12.1760    0.0000 C   0  0
   23.3650  -12.2990    0.0000 C   0  0
   23.0630  -13.0670    0.0000 C   0  0
   23.5780  -13.7120    0.0000 C   0  0
   23.2760  -14.4800    0.0000 C   0  0
   23.7900  -15.1250    0.0000 C   0  0
   23.4890  -15.8930    0.0000 C   0  0
   24.0030  -16.5380    0.0000 C   0  0
   23.7010  -17.3060    0.0000 C   0  0
   23.3280  -11.5060    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 75  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 71 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  6
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  1
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66108  1  0
 68 69  1  0
 69 70  2  0
 69 85  1  0
 71 72  1  0
 71 73  1  0
 71 82  1  6
 72 74  1  0
 73 75  1  0
 74 76  1  0
 74 77  1  1
 75 76  1  0
 76 78  1  6
 78 79  1  0
 79 80  2  0
 79 81  1  0
 82 83  2  0
 82 84  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04917

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)C
O)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13127

> <Molecular_Formula>
C76H135N3O29

> <H_Count>
135

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1553.918132

$$$$

  SciTegic01210910592D

110113  0  0  1  0            999 V2000
    5.1310   -3.9120    0.0000 C   0  0  1  0  0  0
    4.4250   -4.3400    0.0000 C   0  0
    5.1120   -3.0870    0.0000 O   0  0
    3.7020   -3.9430    0.0000 C   0  0  1  0  0  0
    4.3890   -2.6900    0.0000 C   0  0
    3.6840   -3.1180    0.0000 C   0  0  2  0  0  0
    3.0150   -4.4360    0.0000 O   0  0
    2.9320   -2.7070    0.0000 N   0  0
    4.5180   -1.8290    0.0000 C   0  0  1  0  0  0
    4.2120   -1.0380    0.0000 C   0  0  1  0  0  0
    4.2860   -0.1790    0.0000 C   0  0
    4.5420    0.5960    0.0000 O   0  0
    2.2520   -2.2440    0.0000 C   0  0
    2.1330   -1.4020    0.0000 O   0  0
    1.4080   -2.1780    0.0000 C   0  0
    5.1730   -4.7820    0.0000 C   0  0
    4.7030   -5.4920    0.0000 O   0  0
    5.9870   -4.8660    0.0000 O   0  0
    7.1870   -3.1460    0.0000 C   0  0  1  0  0  0
    6.3960   -2.8250    0.0000 C   0  0  2  0  0  0
    5.9260   -3.5500    0.0000 O   0  0
    6.5440   -1.9760    0.0000 C   0  0
    6.6840   -1.1490    0.0000 O   0  0
    7.6550   -2.4450    0.0000 O   0  0
    5.2560   -1.4300    0.0000 O   0  0
    3.3960   -1.1440    0.0000 O   0  0
   10.9390  -10.0750    0.0000 C   0  0  1  0  0  0
   10.9780   -9.2510    0.0000 C   0  0
   10.2060  -10.4530    0.0000 O   0  0
   10.2840   -8.8050    0.0000 C   0  0  2  0  0  0
    9.5120  -10.0070    0.0000 C   0  0  1  0  0  0
    9.5510   -9.1830    0.0000 C   0  0  1  0  0  0
    8.8960   -7.9120    0.0000 C   0  0  1  0  0  0
    8.2020   -7.4660    0.0000 C   0  0  1  0  0  0
    9.6300   -7.5340    0.0000 O   0  0
    8.2420   -6.6420    0.0000 C   0  0  2  0  0  0
    9.6690   -6.7100    0.0000 C   0  0  1  0  0  0
    8.9750   -6.2640    0.0000 C   0  0  2  0  0  0
    7.5690   -6.2260    0.0000 O   0  0
    9.5790   -5.6740    0.0000 O   0  0
   10.5310   -6.4870    0.0000 C   0  0
   11.3770   -6.3740    0.0000 O   0  0
    7.5380   -7.9920    0.0000 O   0  0
    8.8300   -8.7520    0.0000 O   0  0
   10.7620   -8.1130    0.0000 O   0  0
   11.5220  -10.6860    0.0000 O   0  0
    8.8940  -10.6020    0.0000 C   0  0
    8.4430  -11.3070    0.0000 O   0  0
   11.7460   -8.8950    0.0000 O   0  0
   12.3530  -10.6870    0.0000 C   0  0
   13.1810  -10.7220    0.0000 C   0  0  1  0  0  0
   13.3190  -11.5350    0.0000 C   0  0  1  0  0  0
   14.0920  -11.8220    0.0000 C   0  0
   14.2300  -12.6360    0.0000 C   0  0
   15.0040  -12.9230    0.0000 C   0  0
   15.6390  -12.3960    0.0000 C   0  0
   16.4130  -12.6830    0.0000 C   0  0
   17.0480  -12.1570    0.0000 C   0  0
   17.8220  -12.4440    0.0000 C   0  0
   18.4570  -11.9180    0.0000 C   0  0
   19.2300  -12.2050    0.0000 C   0  0
   19.8660  -11.6790    0.0000 C   0  0
   20.6390  -11.9660    0.0000 C   0  0
   21.2740  -11.4400    0.0000 C   0  0
   22.0480  -11.7260    0.0000 C   0  0
   22.6830  -11.2000    0.0000 C   0  0
   12.6840  -12.0610    0.0000 O   0  0
   13.8190  -10.1930    0.0000 N   0  0
   14.4890  -10.6810    0.0000 C   0  0
   14.4740  -11.5060    0.0000 O   0  0
   23.4570  -11.4870    0.0000 C   0  0
    7.5870   -5.3720    0.0000 C   0  0  2  0  0  0
    8.4120   -5.3830    0.0000 C   0  0
    7.1840   -4.6520    0.0000 O   0  0
    8.8340   -4.6740    0.0000 C   0  0  1  0  0  0
    7.6050   -3.9430    0.0000 C   0  0
    8.4300   -3.9540    0.0000 C   0  0  2  0  0  0
    9.5200   -4.1380    0.0000 O   0  0
    8.9230   -3.2340    0.0000 N   0  0
    9.0820   -2.3650    0.0000 C   0  0
    8.8420   -1.5040    0.0000 O   0  0
    9.1610   -1.5380    0.0000 C   0  0
    6.8180   -5.8810    0.0000 C   0  0
    5.9930   -6.0570    0.0000 O   0  0
    6.5710   -6.7410    0.0000 O   0  0
   15.2370  -10.2670    0.0000 C   0  0
   15.9480  -10.6880    0.0000 C   0  0
   16.7030  -10.3480    0.0000 C   0  0
   17.4700  -10.7310    0.0000 C   0  0
   18.3000  -10.5030    0.0000 C   0  0
   18.9800  -10.9750    0.0000 C   0  0
   19.6070  -10.3900    0.0000 C   0  0
   20.1710  -11.0360    0.0000 C   0  0
   20.8280  -10.4860    0.0000 C   0  0
   21.5310  -10.9260    0.0000 C   0  0
   22.3230  -10.5960    0.0000 C   0  0
   23.1080  -10.9390    0.0000 C   0  0
   23.9400  -10.9140    0.0000 C   0  0
   24.7220  -11.1830    0.0000 C   0  0
   25.4180  -10.6870    0.0000 C   0  0
   26.1680  -11.0290    0.0000 C   0  0
   26.2470  -11.8500    0.0000 C   0  0
   25.5760  -12.3290    0.0000 C   0  0
   24.8250  -11.9870    0.0000 C   0  0
   24.1530  -12.4660    0.0000 C   0  0
   23.4020  -12.1240    0.0000 C   0  0
   22.7310  -12.6030    0.0000 C   0  0
   21.9800  -12.2600    0.0000 C   0  0
   21.3080  -12.7400    0.0000 C   0  0
   20.5580  -12.3970    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  6
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  1
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/26:1(17Z))

> <Source_Id>
HMDB04918

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)C
O)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13128

> <Molecular_Formula>
C78H139N3O29

> <H_Count>
139

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
78

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1581.949432

$$$$

  SciTegic01210910592D

110113  0  0  1  0            999 V2000
    5.1320  -11.0380    0.0000 C   0  0  1  0  0  0
    5.1890  -11.8610    0.0000 C   0  0
    4.3910  -10.6760    0.0000 O   0  0
    4.5040  -12.3220    0.0000 C   0  0  1  0  0  0
    3.7060  -11.1360    0.0000 C   0  0
    3.7630  -11.9590    0.0000 C   0  0  2  0  0  0
    4.6260  -13.1590    0.0000 O   0  0
    3.0800  -12.4880    0.0000 N   0  0
    2.9580  -10.6520    0.0000 C   0  0  1  0  0  0
    2.1160  -10.4610    0.0000 C   0  0  1  0  0  0
    1.4140   -9.9810    0.0000 C   0  0
    0.7400   -9.4830    0.0000 O   0  0
    2.3640  -12.9670    0.0000 C   0  0
    1.5780  -12.6580    0.0000 O   0  0
    2.0450  -13.7530    0.0000 C   0  0
    5.9100  -11.4360    0.0000 C   0  0
    6.3080  -12.1890    0.0000 O   0  0
    6.4150  -10.7950    0.0000 O   0  0
    5.4180   -8.8210    0.0000 C   0  0  1  0  0  0
    4.7580   -9.3530    0.0000 C   0  0  2  0  0  0
    5.1000  -10.1520    0.0000 O   0  0
    4.0680   -8.8330    0.0000 C   0  0
    3.3890   -8.3300    0.0000 O   0  0
    5.0080   -8.0940    0.0000 O   0  0
    3.0410   -9.8220    0.0000 O   0  0
    1.6460  -11.1530    0.0000 O   0  0
   13.2740   -8.7090    0.0000 C   0  0  1  0  0  0
   12.5600   -8.2950    0.0000 C   0  0
   13.2730   -9.5340    0.0000 O   0  0
   11.8450   -8.7070    0.0000 C   0  0  2  0  0  0
   12.5580   -9.9450    0.0000 C   0  0  1  0  0  0
   11.8440   -9.5320    0.0000 C   0  0  1  0  0  0
   10.4150   -9.5300    0.0000 C   0  0  1  0  0  0
    9.7000   -9.9420    0.0000 C   0  0  1  0  0  0
   10.4160   -8.7050    0.0000 O   0  0
    8.9860   -9.5290    0.0000 C   0  0  2  0  0  0
    9.7020   -8.2920    0.0000 C   0  0  1  0  0  0
    8.9870   -8.7040    0.0000 C   0  0  2  0  0  0
    8.3090   -9.9410    0.0000 O   0  0
    8.7440   -7.8650    0.0000 O   0  0
    9.9340   -7.4630    0.0000 C   0  0
   10.1100   -6.6440    0.0000 O   0  0
    9.8860  -10.7690    0.0000 O   0  0
   11.1310   -9.9650    0.0000 O   0  0
   11.4990   -7.9300    0.0000 O   0  0
   14.0260   -8.3430    0.0000 O   0  0
   12.8520  -10.7480    0.0000 C   0  0
   13.1830  -11.5140    0.0000 O   0  0
   12.7180   -7.4620    0.0000 O   0  0
   14.8080   -8.6070    0.0000 C   0  0
   15.5390   -8.2300    0.0000 C   0  0  1  0  0  0
   15.6560   -7.4130    0.0000 C   0  0  1  0  0  0
   16.4220   -7.1060    0.0000 C   0  0
   16.5390   -6.2900    0.0000 C   0  0
   17.3040   -5.9820    0.0000 C   0  0
   17.4210   -5.1660    0.0000 C   0  0
   18.1870   -4.8580    0.0000 C   0  0
   18.3040   -4.0420    0.0000 C   0  0
   19.0690   -3.7340    0.0000 C   0  0
   19.1860   -2.9180    0.0000 C   0  0
   19.9520   -2.6110    0.0000 C   0  0
   20.0690   -1.7940    0.0000 C   0  0
   20.8340   -1.4870    0.0000 C   0  0
   20.9510   -0.6700    0.0000 C   0  0
   21.7170   -0.3630    0.0000 C   0  0
   21.8340    0.4540    0.0000 C   0  0
   15.0070   -6.9040    0.0000 O   0  0
   16.1890   -8.7400    0.0000 N   0  0
   16.8520   -8.2460    0.0000 C   0  0
   16.8920   -7.4220    0.0000 O   0  0
   22.5990    0.7610    0.0000 C   0  0
    7.5580   -9.5270    0.0000 C   0  0  2  0  0  0
    7.9460   -8.7990    0.0000 C   0  0
    6.7330   -9.5550    0.0000 O   0  0
    7.5090   -8.0990    0.0000 C   0  0  1  0  0  0
    6.2970   -8.8540    0.0000 C   0  0
    6.6850   -8.1260    0.0000 C   0  0  2  0  0  0
    7.2550   -7.2690    0.0000 O   0  0
    6.2530   -7.3520    0.0000 N   0  0
    5.6520   -6.7550    0.0000 C   0  0
    5.1210   -6.1200    0.0000 O   0  0
    4.8970   -6.3310    0.0000 C   0  0
    7.6520  -10.4530    0.0000 C   0  0
    7.4490  -11.2730    0.0000 O   0  0
    8.3400  -11.0150    0.0000 O   0  0
   17.5730   -8.7100    0.0000 C   0  0
   18.3200   -8.3590    0.0000 C   0  0
   19.0630   -8.7110    0.0000 C   0  0
   19.8600   -8.3990    0.0000 C   0  0
   20.6910   -8.6130    0.0000 C   0  0
   21.3980   -8.1870    0.0000 C   0  0
   21.9680   -8.8280    0.0000 C   0  0
   22.5300   -8.1790    0.0000 C   0  0
   23.1260   -8.7950    0.0000 C   0  0
   23.8420   -8.3760    0.0000 C   0  0
   24.5790   -8.8160    0.0000 C   0  0
   25.3490   -8.4450    0.0000 C   0  0
   26.1640   -8.5820    0.0000 C   0  0
   26.8210   -8.0870    0.0000 C   0  0
   27.4890   -8.6260    0.0000 C   0  0
   28.3320   -8.4410    0.0000 C   0  0
   28.9740   -8.9600    0.0000 C   0  0
   29.5520   -8.3250    0.0000 C   0  0
   30.3830   -8.5540    0.0000 C   0  0
   31.1940   -8.3900    0.0000 C   0  0
   31.9910   -8.6230    0.0000 C   0  0
   32.8190   -8.5420    0.0000 C   0  0
   33.6520   -8.5670    0.0000 C   0  0
   34.4500   -8.3430    0.0000 C   0  0
   35.0400   -8.9190    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/26:0)

> <Source_Id>
HMDB04919

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H
](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13129

> <Molecular_Formula>
C78H141N3O29

> <H_Count>
141

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
78

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1583.965082

$$$$

  SciTegic01210910592D

108111  0  0  1  0            999 V2000
    4.7680  -11.4810    0.0000 C   0  0  1  0  0  0
    4.8250  -12.3040    0.0000 C   0  0
    4.0270  -11.1190    0.0000 O   0  0
    4.1410  -12.7650    0.0000 C   0  0  1  0  0  0
    3.3420  -11.5800    0.0000 C   0  0
    3.3990  -12.4030    0.0000 C   0  0  2  0  0  0
    4.2700  -13.6010    0.0000 O   0  0
    2.6840  -12.8920    0.0000 N   0  0
    2.6200  -11.1080    0.0000 C   0  0  1  0  0  0
    1.7680  -10.9880    0.0000 C   0  0  1  0  0  0
    1.0970  -10.4510    0.0000 C   0  0
    0.4100   -9.9510    0.0000 O   0  0
    1.9290  -13.3310    0.0000 C   0  0
    1.1220  -13.1110    0.0000 O   0  0
    1.6390  -14.1100    0.0000 C   0  0
    5.5640  -11.8500    0.0000 C   0  0
    5.9810  -12.5960    0.0000 O   0  0
    6.0260  -11.1720    0.0000 O   0  0
    5.0480   -9.2790    0.0000 C   0  0  1  0  0  0
    4.4040   -9.8260    0.0000 C   0  0  2  0  0  0
    4.7880  -10.6020    0.0000 O   0  0
    3.6970   -9.3300    0.0000 C   0  0
    3.0560   -8.7890    0.0000 O   0  0
    4.6660   -8.5370    0.0000 O   0  0
    2.6990  -10.2780    0.0000 O   0  0
    1.3600  -11.7170    0.0000 O   0  0
   12.9090   -9.1480    0.0000 C   0  0  1  0  0  0
   12.1950   -8.7350    0.0000 C   0  0
   12.9080   -9.9730    0.0000 O   0  0
   11.4800   -9.1470    0.0000 C   0  0  2  0  0  0
   12.1940  -10.3850    0.0000 C   0  0  1  0  0  0
   11.4800   -9.9720    0.0000 C   0  0  1  0  0  0
   10.0510   -9.9710    0.0000 C   0  0  1  0  0  0
    9.3360  -10.3830    0.0000 C   0  0  1  0  0  0
   10.0510   -9.1460    0.0000 O   0  0
    8.6220   -9.9700    0.0000 C   0  0  2  0  0  0
    9.3370   -8.7330    0.0000 C   0  0  1  0  0  0
    8.6220   -9.1450    0.0000 C   0  0  2  0  0  0
    7.9420  -10.3830    0.0000 O   0  0
    8.3820   -8.3330    0.0000 O   0  0
    9.5270   -7.8870    0.0000 C   0  0
    9.7930   -7.0890    0.0000 O   0  0
    9.4940  -11.2150    0.0000 O   0  0
   10.7670  -10.4130    0.0000 O   0  0
   11.1060   -8.3920    0.0000 O   0  0
   13.6600   -8.7760    0.0000 O   0  0
   12.4590  -11.2010    0.0000 C   0  0
   12.8350  -11.9500    0.0000 O   0  0
   12.3310   -7.8980    0.0000 O   0  0
   14.4380   -9.0520    0.0000 C   0  0
   15.1670   -8.6710    0.0000 C   0  0  1  0  0  0
   15.2760   -7.8530    0.0000 C   0  0  1  0  0  0
   16.0400   -7.5400    0.0000 C   0  0
   16.1490   -6.7220    0.0000 C   0  0
   16.9120   -6.4080    0.0000 C   0  0
   17.0220   -5.5900    0.0000 C   0  0
   17.7850   -5.2760    0.0000 C   0  0
   17.8940   -4.4590    0.0000 C   0  0
   18.6570   -4.1450    0.0000 C   0  0
   18.7670   -3.3270    0.0000 C   0  0
   19.5300   -3.0130    0.0000 C   0  0
   19.6400   -2.1960    0.0000 C   0  0
   20.4020   -1.8820    0.0000 C   0  0
   20.5120   -1.0640    0.0000 C   0  0
   21.2750   -0.7500    0.0000 C   0  0
   21.3850    0.0680    0.0000 C   0  0
   14.6230   -7.3500    0.0000 O   0  0
   15.8220   -9.1760    0.0000 N   0  0
   16.4890   -8.6870    0.0000 C   0  0
   16.5270   -7.8630    0.0000 O   0  0
   22.1480    0.3820    0.0000 C   0  0
    7.1930   -9.9690    0.0000 C   0  0  2  0  0  0
    7.5810   -9.2410    0.0000 C   0  0
    6.3680   -9.9970    0.0000 O   0  0
    7.1440   -8.5410    0.0000 C   0  0  1  0  0  0
    5.9320   -9.2970    0.0000 C   0  0
    6.3200   -8.5690    0.0000 C   0  0  2  0  0  0
    6.9510   -7.6950    0.0000 O   0  0
    5.9040   -7.8010    0.0000 N   0  0
    5.2730   -7.2570    0.0000 C   0  0
    4.8370   -7.0350    0.0000 O   0  0
    4.5470   -6.7920    0.0000 C   0  0
    7.2910  -10.9060    0.0000 C   0  0
    7.0720  -11.7260    0.0000 O   0  0
    7.9660  -11.4890    0.0000 O   0  0
   17.2090   -9.1480    0.0000 C   0  0
   17.9520   -8.7900    0.0000 C   0  0
   18.6960   -9.1540    0.0000 C   0  0
   19.4890   -8.8280    0.0000 C   0  0
   20.3180   -9.0580    0.0000 C   0  0
   21.0230   -8.6220    0.0000 C   0  0
   21.5990   -9.2600    0.0000 C   0  0
   22.1660   -8.6180    0.0000 C   0  0
   22.7660   -9.2310    0.0000 C   0  0
   23.4820   -8.8060    0.0000 C   0  0
   24.2180   -9.2490    0.0000 C   0  0
   24.9850   -8.8690    0.0000 C   0  0
   25.8020   -9.0240    0.0000 C   0  0
   26.4640   -8.5290    0.0000 C   0  0
   27.1320   -9.0620    0.0000 C   0  0
   27.9760   -8.8750    0.0000 C   0  0
   28.6510   -9.3590    0.0000 C   0  0
   29.2880   -8.7800    0.0000 C   0  0
   30.1400   -8.9450    0.0000 C   0  0
   30.9780   -8.9640    0.0000 C   0  0
   31.8120   -9.0020    0.0000 C   0  0
   32.6090   -8.7760    0.0000 C   0  0
   33.2000   -9.3520    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  1
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  6
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/24:0)

> <Source_Id>
HMDB04920

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](
O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13130

> <Molecular_Formula>
C76H137N3O29

> <H_Count>
137

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1555.933782

$$$$

  SciTegic01210910592D

109112  0  0  1  0            999 V2000
    4.6420   -3.8790    0.0000 C   0  0  1  0  0  0
    3.9490   -4.3260    0.0000 C   0  0
    4.6020   -3.0550    0.0000 O   0  0
    3.2150   -3.9490    0.0000 C   0  0  1  0  0  0
    3.8680   -2.6780    0.0000 C   0  0
    3.1740   -3.1250    0.0000 C   0  0  2  0  0  0
    2.5200   -4.4300    0.0000 O   0  0
    2.3740   -2.7890    0.0000 N   0  0
    4.0200   -1.8070    0.0000 C   0  0  1  0  0  0
    3.6580   -1.0290    0.0000 C   0  0  1  0  0  0
    3.5790   -0.1970    0.0000 C   0  0
    3.9900    0.5370    0.0000 O   0  0
    1.7740   -2.1820    0.0000 C   0  0
    1.7680   -1.3280    0.0000 O   0  0
    0.9250   -2.1390    0.0000 C   0  0
    4.7120   -4.7450    0.0000 C   0  0
    4.2600   -5.4640    0.0000 O   0  0
    5.5270   -4.8120    0.0000 O   0  0
    6.6920   -3.0820    0.0000 C   0  0  1  0  0  0
    5.9120   -2.7630    0.0000 C   0  0  2  0  0  0
    5.4120   -3.4610    0.0000 O   0  0
    5.9790   -1.9100    0.0000 C   0  0
    6.0800   -1.0810    0.0000 O   0  0
    7.0450   -2.3280    0.0000 O   0  0
    4.6780   -1.2990    0.0000 O   0  0
    2.8960   -1.3460    0.0000 O   0  0
   10.6140   -9.8840    0.0000 C   0  0  1  0  0  0
   10.6310   -9.0590    0.0000 C   0  0
    9.8910  -10.2820    0.0000 O   0  0
    9.9260   -8.6320    0.0000 C   0  0  2  0  0  0
    9.1860   -9.8540    0.0000 C   0  0  1  0  0  0
    9.2030   -9.0300    0.0000 C   0  0  1  0  0  0
    8.5140   -7.7780    0.0000 C   0  0  1  0  0  0
    7.8080   -7.3500    0.0000 C   0  0  1  0  0  0
    9.2370   -7.3800    0.0000 O   0  0
    7.8260   -6.5250    0.0000 C   0  0  2  0  0  0
    9.2540   -6.5550    0.0000 C   0  0  1  0  0  0
    8.5480   -6.1280    0.0000 C   0  0  2  0  0  0
    7.1380   -6.1340    0.0000 O   0  0
    9.0960   -5.4970    0.0000 O   0  0
   10.0880   -6.3820    0.0000 C   0  0
   10.9060   -6.2170    0.0000 O   0  0
    7.1520   -7.8830    0.0000 O   0  0
    8.4770   -8.6150    0.0000 O   0  0
   10.3780   -7.9260    0.0000 O   0  0
   11.2360  -10.4520    0.0000 O   0  0
    8.5840  -10.4520    0.0000 C   0  0
    8.1900  -11.1870    0.0000 O   0  0
   11.3970   -8.7020    0.0000 O   0  0
   12.0520  -10.3180    0.0000 C   0  0
   12.8630  -10.4510    0.0000 C   0  0  1  0  0  0
   13.0100  -11.2630    0.0000 C   0  0  1  0  0  0
   13.7860  -11.5420    0.0000 C   0  0
   13.9330  -12.3540    0.0000 C   0  0
   14.7090  -12.6330    0.0000 C   0  0
   15.3390  -12.1000    0.0000 C   0  0
   16.1160  -12.3790    0.0000 C   0  0
   16.7450  -11.8460    0.0000 C   0  0
   17.5220  -12.1250    0.0000 C   0  0
   18.1520  -11.5920    0.0000 C   0  0
   18.9280  -11.8710    0.0000 C   0  0
   19.5580  -11.3380    0.0000 C   0  0
   20.3340  -11.6170    0.0000 C   0  0
   20.9640  -11.0840    0.0000 C   0  0
   21.7400  -11.3630    0.0000 C   0  0
   22.3700  -10.8300    0.0000 C   0  0
   12.3800  -11.7960    0.0000 O   0  0
   13.4940   -9.9180    0.0000 N   0  0
   14.1670  -10.3980    0.0000 C   0  0
   14.1740  -11.2230    0.0000 O   0  0
   23.1460  -11.1090    0.0000 C   0  0
    7.1370   -5.2730    0.0000 C   0  0  2  0  0  0
    7.9620   -5.2620    0.0000 C   0  0
    6.7140   -4.5650    0.0000 O   0  0
    8.3640   -4.5420    0.0000 C   0  0  1  0  0  0
    7.1170   -3.8440    0.0000 C   0  0
    7.9420   -3.8330    0.0000 C   0  0  2  0  0  0
    9.0540   -4.0180    0.0000 O   0  0
    8.3890   -3.0580    0.0000 N   0  0
    8.5000   -2.2040    0.0000 C   0  0
    8.2400   -1.3590    0.0000 O   0  0
    8.5580   -1.3380    0.0000 C   0  0
    6.3690   -5.7810    0.0000 C   0  0
    5.5430   -5.9540    0.0000 O   0  0
    6.2150   -6.6520    0.0000 O   0  0
   14.9060   -9.9640    0.0000 C   0  0
   15.6220  -10.3720    0.0000 C   0  0
   16.3610  -10.0020    0.0000 C   0  0
   17.1280  -10.3850    0.0000 C   0  0
   17.9380  -10.0920    0.0000 C   0  0
   18.6310  -10.5480    0.0000 C   0  0
   19.2670   -9.9720    0.0000 C   0  0
   19.8660  -10.5870    0.0000 C   0  0
   20.5220  -10.0350    0.0000 C   0  0
   21.2190  -10.4910    0.0000 C   0  0
   21.9600  -10.0540    0.0000 C   0  0
   22.7030  -10.4760    0.0000 C   0  0
   23.4950  -10.2300    0.0000 C   0  0
   24.1560  -10.7200    0.0000 C   0  0
   24.8520  -10.2210    0.0000 C   0  0
   25.6520  -10.5500    0.0000 C   0  0
   26.3210  -10.0620    0.0000 C   0  0
   26.9470  -10.6520    0.0000 C   0  0
   27.7470  -10.3320    0.0000 C   0  0
   28.5310  -10.6030    0.0000 C   0  0
   29.3350  -10.4060    0.0000 C   0  0
   30.1400  -10.6010    0.0000 C   0  0
   30.9170  -10.3180    0.0000 C   0  0
   31.5490  -10.8480    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 16  1  1
  1 21  1  6
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  0
  6  8  1  1
  8 13  1  0
  9 10  1  0
  9 25  1  1
 10 11  1  0
 10 26  1  6
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 24  1  1
 19 76  1  0
 20 21  1  0
 20 22  1  6
 22 23  1  0
 27 28  1  0
 27 29  1  0
 27 46  1  6
 28 30  1  0
 28 49  1  0
 29 31  1  0
 30 32  1  0
 30 45  1  6
 31 32  1  0
 31 47  1  6
 32 44  1  1
 33 34  1  0
 33 35  1  0
 33 44  1  1
 34 36  1  0
 34 43  1  6
 35 37  1  0
 36 38  1  0
 36 39  1  1
 37 38  1  0
 37 41  1  1
 38 40  1  1
 72 39  1  1
 41 42  1  0
 46 50  1  0
 47 48  1  0
 51 50  1  6
 51 52  1  0
 51 68  1  0
 52 53  1  0
 52 67  1  1
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 71  1  0
 68 69  1  0
 69 70  2  0
 69 86  1  0
 72 73  1  0
 72 74  1  0
 72 83  1  6
 73 75  1  0
 74 76  1  0
 75 77  1  0
 75 78  1  1
 76 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 84  2  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
M  END
> <Synonyms>
Ganglioside GD3 (d18:1/25:0)

> <Source_Id>
HMDB04921

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD3 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H]
(O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13131

> <Molecular_Formula>
C77H139N3O29

> <H_Count>
139

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
3

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1569.949432

$$$$

  SciTegic01210910592D

110114  0  0  1  0            999 V2000
   11.4800   -8.0370    0.0000 C   0  0  1  0  0  0
   10.7750   -8.4650    0.0000 C   0  0  1  0  0  0
   11.4620   -7.2120    0.0000 O   0  0
   10.0520   -8.0680    0.0000 C   0  0  2  0  0  0
   10.7390   -6.8150    0.0000 C   0  0  1  0  0  0
   10.0340   -7.2430    0.0000 C   0  0  1  0  0  0
    8.6050   -7.2750    0.0000 C   0  0  1  0  0  0
    7.8820   -6.8780    0.0000 C   0  0  1  0  0  0
    8.6230   -8.1000    0.0000 O   0  0
    7.4010   -7.2410    0.0000 C   0  0  2  0  0  0
    7.9180   -8.5280    0.0000 C   0  0  1  0  0  0
    7.1950   -8.1310    0.0000 C   0  0  2  0  0  0
    6.5310   -6.9050    0.0000 O   0  0
    6.4490   -8.5290    0.0000 O   0  0
    8.3850   -9.2520    0.0000 C   0  0
    8.8730   -9.9340    0.0000 O   0  0
    7.6200   -5.9910    0.0000 O   0  0
    9.3170   -6.8300    0.0000 O   0  0
    9.7390   -8.8460    0.0000 O   0  0
   12.2840   -8.2600    0.0000 O   0  0
   11.0050   -6.0050    0.0000 C   0  0
   11.4510   -5.2970    0.0000 O   0  0
   10.9390   -9.2950    0.0000 O   0  0
   13.0360   -7.9130    0.0000 C   0  0
   13.6800   -8.4510    0.0000 C   0  0  1  0  0  0
   13.6080   -9.3170    0.0000 C   0  0  1  0  0  0
   13.0680   -9.9700    0.0000 C   0  0
   13.0150  -10.8020    0.0000 C   0  0
   12.2760  -11.1690    0.0000 C   0  0
   12.2250  -11.9930    0.0000 C   0  0
   12.9120  -12.4490    0.0000 C   0  0
   12.8600  -13.2720    0.0000 C   0  0
   13.5480  -13.7290    0.0000 C   0  0
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   14.1320  -15.8320    0.0000 C   0  0
   14.8190  -16.2880    0.0000 C   0  0
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   15.4030  -18.3920    0.0000 C   0  0
   14.0420  -10.0600    0.0000 O   0  0
   14.4070   -7.9750    0.0000 N   0  0
   15.1970   -8.2660    0.0000 C   0  0
   15.5650   -9.0290    0.0000 O   0  0
    6.4350   -6.0840    0.0000 C   0  0  2  0  0  0
    5.6100   -6.0740    0.0000 C   0  0
    6.8570   -5.3750    0.0000 O   0  0
    5.2070   -5.3540    0.0000 C   0  0  1  0  0  0
    6.4540   -4.6560    0.0000 C   0  0
    5.6290   -4.6450    0.0000 C   0  0  2  0  0  0
    4.3530   -5.2140    0.0000 O   0  0
    5.1150   -3.9150    0.0000 N   0  0
    5.0140   -3.0350    0.0000 C   0  0
    5.3260   -2.2350    0.0000 O   0  0
    4.8870   -2.1760    0.0000 C   0  0
    7.1830   -6.5610    0.0000 C   0  0
    8.1120   -6.2710    0.0000 O   0  0
    6.7400   -7.4130    0.0000 O   0  0
   16.0900  -18.8480    0.0000 C   0  0
    7.2740   -4.2940    0.0000 C   0  0  1  0  0  0
    8.1380   -4.1100    0.0000 C   0  0  1  0  0  0
    8.8390   -4.6350    0.0000 C   0  0
    9.6400   -4.4640    0.0000 O   0  0
    8.3230   -3.2870    0.0000 O   0  0
    6.7000   -3.6480    0.0000 O   0  0
    7.9800   -2.4620    0.0000 C   0  0  2  0  0  0
    7.2300   -2.1210    0.0000 C   0  0
    8.6520   -1.9830    0.0000 O   0  0
    7.1500   -1.3000    0.0000 C   0  0  1  0  0  0
    8.5720   -1.1620    0.0000 C   0  0
    7.8210   -0.8200    0.0000 C   0  0  2  0  0  0
    6.4670   -0.7610    0.0000 O   0  0
    7.9470    0.0490    0.0000 N   0  0
    9.2790   -0.6560    0.0000 C   0  0  1  0  0  0
   10.0300   -0.9980    0.0000 C   0  0  1  0  0  0
   10.1100   -1.8190    0.0000 C   0  0
    9.4390   -2.2990    0.0000 O   0  0
    8.4290    0.7690    0.0000 C   0  0
    9.2520    0.7150    0.0000 O   0  0
    8.0650    1.5100    0.0000 C   0  0
    7.2620   -2.8960    0.0000 C   0  0
    6.5400   -2.4980    0.0000 O   0  0
    7.2780   -3.7210    0.0000 O   0  0
    9.2000    0.1650    0.0000 O   0  0
   10.7020   -0.5180    0.0000 O   0  0
    6.5080   -9.3840    0.0000 C   0  0  1  0  0  0
    5.8020   -9.8120    0.0000 C   0  0  1  0  0  0
    7.2310   -9.7800    0.0000 O   0  0
    5.8200  -10.6370    0.0000 C   0  0  2  0  0  0
    7.2490  -10.6050    0.0000 C   0  0  1  0  0  0
    6.5440  -11.0330    0.0000 C   0  0  2  0  0  0
    5.3640  -11.3820    0.0000 O   0  0
    6.4200  -11.8650    0.0000 O   0  0
    7.7920  -11.2970    0.0000 C   0  0
    8.1910  -12.0690    0.0000 O   0  0
    4.9570   -9.5650    0.0000 N   0  0
    4.1230   -9.7050    0.0000 C   0  0
    3.6560  -10.3990    0.0000 O   0  0
    3.3400   -9.3410    0.0000 C   0  0
   15.9170   -7.7920    0.0000 C   0  0
   16.5570   -8.3140    0.0000 C   0  0
   17.2650   -7.8410    0.0000 C   0  0
   18.0040   -8.2810    0.0000 C   0  0
   18.6640   -7.7850    0.0000 C   0  0
   19.3240   -8.3250    0.0000 C   0  0
   20.0860   -7.9250    0.0000 C   0  0
   20.9020   -8.1670    0.0000 C   0  0
   21.6950   -7.8440    0.0000 C   0  0
   22.4190   -8.2600    0.0000 C   0  0
   23.1380   -7.8100    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  6
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
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 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/12:0)

> <Source_Id>
HMDB04923

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5(
C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13132

> <Molecular_Formula>
C72H126N4O34

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1590.825356

$$$$

  SciTegic01210910592D

116120  0  0  1  0            999 V2000
    6.9440   -9.3060    0.0000 C   0  0
    7.7240   -9.5740    0.0000 C   0  0  1  0  0  0
    8.3470   -9.0320    0.0000 C   0  0  2  0  0  0
    8.1890   -8.2220    0.0000 C   0  0
    7.4080   -7.9540    0.0000 C   0  0  1  0  0  0
    6.7860   -8.4960    0.0000 O   0  0
    7.0460   -4.9000    0.0000 C   0  0  2  0  0  0
    6.6840   -5.6410    0.0000 O   0  0
    5.8610   -5.6980    0.0000 C   0  0
    5.4000   -5.0140    0.0000 C   0  0  1  0  0  0
    5.7620   -4.2730    0.0000 C   0  0  2  0  0  0
    6.5850   -4.2160    0.0000 C   0  0
   11.2740   -3.1030    0.0000 C   0  0  2  0  0  0
   11.2450   -2.2790    0.0000 C   0  0  1  0  0  0
   10.5170   -1.8910    0.0000 C   0  0  1  0  0  0
    9.8170   -2.3280    0.0000 C   0  0  2  0  0  0
    9.8460   -3.1520    0.0000 C   0  0  1  0  0  0
   10.5740   -3.5400    0.0000 O   0  0
    9.9020   -4.8020    0.0000 C   0  0  2  0  0  0
    9.1740   -4.4140    0.0000 C   0  0  1  0  0  0
    8.4220   -5.0780    0.0000 C   0  0  1  0  0  0
    8.5020   -5.6750    0.0000 C   0  0  2  0  0  0
    9.2310   -6.0630    0.0000 C   0  0  1  0  0  0
    9.9310   -5.6260    0.0000 O   0  0
   10.0160   -8.1000    0.0000 C   0  0  2  0  0  0
    9.9870   -7.2750    0.0000 C   0  0  2  0  0  0
   10.6870   -6.8380    0.0000 C   0  0  1  0  0  0
   11.4150   -7.2260    0.0000 C   0  0  2  0  0  0
   11.4440   -8.0500    0.0000 C   0  0  1  0  0  0
   10.7440   -8.4870    0.0000 O   0  0
    7.8690  -10.4380    0.0000 N   0  0
    7.8850   -7.2950    0.0000 C   0  0
    8.9160   -9.6490    0.0000 O   0  0
    6.5780   -7.6510    0.0000 O   0  0
    6.1230   -9.6770    0.0000 C   0  0  1  0  0  0
    5.7880  -10.5000    0.0000 C   0  0  1  0  0  0
    5.4600  -11.2820    0.0000 C   0  0
    5.3780  -12.1090    0.0000 O   0  0
    5.2720   -9.6240    0.0000 O   0  0
    6.5910  -10.5650    0.0000 O   0  0
    7.8490  -11.3340    0.0000 C   0  0
    7.1680  -11.8650    0.0000 C   0  0
    8.1270  -12.1290    0.0000 O   0  0
    7.1770   -6.8680    0.0000 O   0  0
    8.6790   -7.5370    0.0000 O   0  0
    5.5800   -6.5200    0.0000 C   0  0  1  0  0  0
    5.7710   -7.3600    0.0000 C   0  0  1  0  0  0
    5.1560   -7.9470    0.0000 C   0  0
    4.4790   -8.4370    0.0000 O   0  0
    4.5380   -5.1510    0.0000 N   0  0
    7.8150   -5.0090    0.0000 C   0  0
    4.7750   -6.7470    0.0000 O   0  0
    5.3980   -3.5100    0.0000 O   0  0
    7.7180   -4.4330    0.0000 O   0  0
    8.2730   -4.2100    0.0000 O   0  0
    7.5380   -5.7940    0.0000 O   0  0
    3.7610   -5.5110    0.0000 C   0  0
    2.9600   -5.2660    0.0000 O   0  0
    3.4440   -6.2910    0.0000 C   0  0
    9.3230   -6.8540    0.0000 O   0  0
   10.7610   -4.7840    0.0000 C   0  0
    9.1390   -3.5730    0.0000 O   0  0
   11.9220   -1.7660    0.0000 O   0  0
   10.7040   -1.0640    0.0000 O   0  0
   12.1130   -3.2860    0.0000 C   0  0
   12.2230   -8.3430    0.0000 O   0  0
    9.9510   -8.9610    0.0000 C   0  0
   11.1360   -6.1280    0.0000 O   0  0
    8.2730   -6.4610    0.0000 O   0  0
    9.1870   -1.7330    0.0000 N   0  0
   12.1590   -6.8150    0.0000 O   0  0
   12.9510   -3.3020    0.0000 O   0  0
    8.8000   -0.9740    0.0000 C   0  0
    9.1680   -0.2170    0.0000 C   0  0
    7.9960   -0.7400    0.0000 O   0  0
   11.6000   -4.8240    0.0000 O   0  0
   10.2890   -9.7320    0.0000 O   0  0
   13.0090   -8.0750    0.0000 C   0  0
   13.6540   -8.6040    0.0000 C   0  0  1  0  0  0
   13.4180   -9.4260    0.0000 C   0  0  1  0  0  0
   13.9870  -10.0430    0.0000 C   0  0
   14.6730  -10.5150    0.0000 C   0  0
   15.4260  -10.8730    0.0000 C   0  0
   15.4960  -11.7010    0.0000 C   0  0
   14.8550  -12.2300    0.0000 C   0  0
   14.5050  -12.9780    0.0000 C   0  0
   13.7500  -13.3180    0.0000 C   0  0
   13.7600  -14.1460    0.0000 C   0  0
   13.0890  -14.6260    0.0000 C   0  0
   13.0700  -15.4520    0.0000 C   0  0
   12.4190  -15.9620    0.0000 C   0  0
   12.3180  -16.7830    0.0000 C   0  0
   11.7870  -17.4190    0.0000 C   0  0
   11.5100  -18.2010    0.0000 C   0  0
   10.8960  -18.7540    0.0000 C   0  0
   14.3150   -8.0720    0.0000 N   0  0
   15.1470   -8.1490    0.0000 C   0  0
   15.7490   -7.5680    0.0000 C   0  0
   16.5240   -7.8600    0.0000 C   0  0
   17.3300   -7.6930    0.0000 C   0  0
   17.9390   -8.2510    0.0000 C   0  0
   18.6460   -7.8200    0.0000 C   0  0
   19.3670   -8.2200    0.0000 C   0  0
   20.1780   -8.0750    0.0000 C   0  0
   20.9310   -8.4240    0.0000 C   0  0
   21.6290   -7.9740    0.0000 C   0  0
   21.6700   -7.1450    0.0000 C   0  0
   22.0840   -6.4300    0.0000 C   0  0
   22.0980   -5.6040    0.0000 C   0  0
   22.7480   -5.0910    0.0000 C   0  0
   22.8940   -4.2760    0.0000 C   0  0
   23.4100   -3.6270    0.0000 C   0  0
   23.7080   -2.8520    0.0000 C   0  0
   24.3130   -2.2870    0.0000 C   0  0
   15.4860   -8.9160    0.0000 O   0  0
   12.7500   -9.9390    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 35  1  0
  2  3  1  0
  2 31  1  1
  3  4  1  0
  3 33  1  6
  4  5  1  0
  5  6  1  0
  5 32  1  1
  5 34  1  6
  7  8  1  0
  7 12  1  0
  7 51  1  6
  7 54  1  1
  8  9  1  0
  9 10  1  0
  9 46  1  0
 10 11  1  0
 10 50  1  6
 11 12  1  0
 11 53  1  1
 13 14  1  0
 13 18  1  0
 13 65  1  1
 14 15  1  0
 14 63  1  1
 15 16  1  0
 15 64  1  1
 16 17  1  0
 16 70  1  6
 17 18  1  0
 17 62  1  1
 19 20  1  0
 19 24  1  0
 19 61  1  1
 20 21  1  0
 20 62  1  1
 21 22  1  0
 21 54  1  1
 22 23  1  0
 22 69  1  6
 23 24  1  0
 23 60  1  1
 25 26  1  0
 25 30  1  0
 25 67  1  6
 26 27  1  0
 26 60  1  1
 27 28  1  0
 27 68  1  6
 28 29  1  0
 28 71  1  1
 29 30  1  0
 29 66  1  6
 31 41  1  0
 32 44  2  0
 32 45  1  0
 34 47  1  0
 35 36  1  0
 35 39  1  1
 36 37  1  0
 36 40  1  6
 37 38  1  0
 41 42  1  0
 41 43  2  0
 46 47  1  0
 46 52  1  1
 47 48  1  6
 48 49  1  0
 50 57  1  0
 51 55  2  0
 51 56  1  0
 57 58  2  0
 57 59  1  0
 61 76  1  0
 65 72  1  0
 66 78  1  0
 67 77  1  0
 70 73  1  0
 73 74  1  0
 73 75  2  0
 78 79  1  0
 79 80  1  0
 79 96  1  6
 80 81  1  0
 80116  1  1
 81 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 96 97  1  0
 97 98  1  0
 97115  2  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/9Z-18:1)

> <Source_Id>
HMDB04924

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5(
C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13133

> <Molecular_Formula>
C78H136N4O34

> <H_Count>
136

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
78

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1672.903606

$$$$

  SciTegic01210910592D

114118  0  0  1  0            999 V2000
   12.2820   -8.4040    0.0000 C   0  0  1  0  0  0
   11.5720   -8.8230    0.0000 C   0  0  1  0  0  0
   12.2740   -7.5780    0.0000 O   0  0
   10.8530   -8.4170    0.0000 C   0  0  2  0  0  0
   11.5550   -7.1730    0.0000 C   0  0  1  0  0  0
   10.8450   -7.5920    0.0000 C   0  0  1  0  0  0
    9.4160   -7.6060    0.0000 C   0  0  1  0  0  0
    8.6980   -7.2010    0.0000 C   0  0  1  0  0  0
    9.4240   -8.4310    0.0000 O   0  0
    8.2120   -7.5580    0.0000 C   0  0  2  0  0  0
    8.7140   -8.8510    0.0000 C   0  0  1  0  0  0
    7.9950   -8.4450    0.0000 C   0  0  2  0  0  0
    7.3500   -7.2060    0.0000 O   0  0
    7.2470   -8.8340    0.0000 O   0  0
    9.1700   -9.5770    0.0000 C   0  0
    9.6480  -10.2660    0.0000 O   0  0
    8.4580   -6.2930    0.0000 O   0  0
   10.1330   -7.1680    0.0000 O   0  0
   10.5350   -9.1930    0.0000 O   0  0
   13.0740   -8.6780    0.0000 O   0  0
   11.8230   -6.3630    0.0000 C   0  0
   12.2380   -5.6390    0.0000 O   0  0
   11.7330   -9.6540    0.0000 O   0  0
   13.8380   -8.3490    0.0000 C   0  0
   14.4910   -8.8630    0.0000 C   0  0  1  0  0  0
   14.4300   -9.7040    0.0000 C   0  0  1  0  0  0
   13.8930  -10.3340    0.0000 C   0  0
   13.8900  -11.1570    0.0000 C   0  0
   13.1740  -11.5670    0.0000 C   0  0
   13.1710  -12.3920    0.0000 C   0  0
   13.8840  -12.8070    0.0000 C   0  0
   13.8810  -13.6320    0.0000 C   0  0
   14.5940  -14.0470    0.0000 C   0  0
   14.5910  -14.8720    0.0000 C   0  0
   15.3040  -15.2870    0.0000 C   0  0
   15.3000  -16.1120    0.0000 C   0  0
   16.0130  -16.5270    0.0000 C   0  0
   16.0100  -17.3520    0.0000 C   0  0
   16.7230  -17.7680    0.0000 C   0  0
   16.7200  -18.5920    0.0000 C   0  0
   14.8980  -10.4290    0.0000 O   0  0
   15.2050   -8.3930    0.0000 N   0  0
   15.9820   -8.6820    0.0000 C   0  0
   16.3470   -9.4240    0.0000 O   0  0
    7.2610   -6.3900    0.0000 C   0  0  2  0  0  0
    6.4360   -6.3690    0.0000 C   0  0
    7.6910   -5.6860    0.0000 O   0  0
    6.0420   -5.6440    0.0000 C   0  0  1  0  0  0
    7.2970   -4.9610    0.0000 C   0  0
    6.4720   -4.9410    0.0000 C   0  0  2  0  0  0
    5.1910   -5.4790    0.0000 O   0  0
    6.0680   -4.1410    0.0000 N   0  0
    6.0250   -3.2500    0.0000 C   0  0
    6.3560   -2.4450    0.0000 O   0  0
    5.9430   -2.3970    0.0000 C   0  0
    7.9980   -6.8700    0.0000 C   0  0
    8.9280   -6.5990    0.0000 O   0  0
    7.5510   -7.7200    0.0000 O   0  0
   17.4330  -19.0080    0.0000 C   0  0
    8.0270   -4.4860    0.0000 C   0  0  1  0  0  0
    8.8990   -4.3330    0.0000 C   0  0  1  0  0  0
    9.3600   -5.0500    0.0000 C   0  0
   10.1810   -5.0700    0.0000 O   0  0
    9.3510   -3.6220    0.0000 O   0  0
    7.4360   -3.8660    0.0000 O   0  0
    9.1390   -2.7600    0.0000 C   0  0  2  0  0  0
    8.5110   -2.2240    0.0000 C   0  0
    9.9160   -2.4840    0.0000 O   0  0
    8.6610   -1.4130    0.0000 C   0  0  1  0  0  0
   10.0660   -1.6730    0.0000 C   0  0
    9.4380   -1.1370    0.0000 C   0  0  2  0  0  0
    7.9700   -0.8560    0.0000 O   0  0
    9.7260   -0.3210    0.0000 N   0  0
   10.8980   -1.3780    0.0000 C   0  0  1  0  0  0
   11.5260   -1.9130    0.0000 C   0  0  1  0  0  0
   11.3760   -2.7240    0.0000 C   0  0
   10.5980   -3.0000    0.0000 O   0  0
   10.4440    0.1490    0.0000 C   0  0
   11.1800   -0.2230    0.0000 O   0  0
   10.3980    0.9730    0.0000 C   0  0
    8.3140   -3.0370    0.0000 C   0  0
    7.6950   -2.4910    0.0000 O   0  0
    8.1500   -3.8460    0.0000 O   0  0
   11.0480   -0.5660    0.0000 O   0  0
   12.3040   -1.6370    0.0000 O   0  0
    7.2930   -9.6900    0.0000 C   0  0  1  0  0  0
    6.5820  -10.1090    0.0000 C   0  0  1  0  0  0
    8.0110  -10.0950    0.0000 O   0  0
    6.5900  -10.9340    0.0000 C   0  0  2  0  0  0
    8.0190  -10.9200    0.0000 C   0  0  1  0  0  0
    7.3090  -11.3400    0.0000 C   0  0  2  0  0  0
    6.1150  -11.6660    0.0000 O   0  0
    7.1830  -12.1730    0.0000 O   0  0
    8.5700  -11.6070    0.0000 C   0  0
    8.9450  -12.3870    0.0000 O   0  0
    5.7310   -9.8770    0.0000 N   0  0
    4.8960   -9.9680    0.0000 C   0  0
    4.4150  -10.6480    0.0000 O   0  0
    4.1580   -9.5270    0.0000 C   0  0
   16.7110   -8.2290    0.0000 C   0  0
   17.3640   -8.7400    0.0000 C   0  0
   18.0830   -8.2750    0.0000 C   0  0
   18.8180   -8.7200    0.0000 C   0  0
   19.5040   -8.2580    0.0000 C   0  0
   20.1480   -8.8220    0.0000 C   0  0
   20.8970   -8.3860    0.0000 C   0  0
   21.6950   -8.7000    0.0000 C   0  0
   22.4590   -8.2870    0.0000 C   0  0
   23.1070   -8.8040    0.0000 C   0  0
   23.7300   -8.2140    0.0000 C   0  0
   24.4840   -8.6260    0.0000 C   0  0
   25.2740   -8.2970    0.0000 C   0  0
   26.0100   -8.6780    0.0000 C   0  0
   26.8090   -8.3650    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  6
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  6
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/16:0)

> <Source_Id>
HMDB04925

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H
](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13134

> <Molecular_Formula>
C76H134N4O34

> <H_Count>
134

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1646.887956

$$$$

  SciTegic01210910592D

116120  0  0  1  0            999 V2000
   12.6250   -8.6280    0.0000 C   0  0  1  0  0  0
   11.9140   -9.0450    0.0000 C   0  0  1  0  0  0
   12.6200   -7.8030    0.0000 O   0  0
   11.1960   -8.6370    0.0000 C   0  0  2  0  0  0
   11.9030   -7.3950    0.0000 C   0  0  1  0  0  0
   11.1910   -7.8120    0.0000 C   0  0  1  0  0  0
    9.7620   -7.8220    0.0000 C   0  0  1  0  0  0
    9.0450   -7.4140    0.0000 C   0  0  1  0  0  0
    9.7680   -8.6470    0.0000 O   0  0
    8.5580   -7.7690    0.0000 C   0  0  2  0  0  0
    9.0560   -9.0640    0.0000 C   0  0  1  0  0  0
    8.3390   -8.6560    0.0000 C   0  0  2  0  0  0
    7.8560   -7.3300    0.0000 O   0  0
    7.5950   -9.0390    0.0000 O   0  0
    9.5110   -9.7900    0.0000 C   0  0
    9.9840  -10.4820    0.0000 O   0  0
    8.7240   -6.5130    0.0000 O   0  0
   10.4790   -7.3850    0.0000 O   0  0
   10.8710   -9.4100    0.0000 O   0  0
   13.4340   -8.8300    0.0000 O   0  0
   12.1980   -6.5960    0.0000 C   0  0
   12.6420   -5.8900    0.0000 O   0  0
   12.0700   -9.8760    0.0000 O   0  0
   14.2100   -8.5390    0.0000 C   0  0
   14.8310   -9.0930    0.0000 C   0  0  1  0  0  0
   14.7760   -9.9440    0.0000 C   0  0  1  0  0  0
   14.2280  -10.5850    0.0000 C   0  0
   13.9920  -11.3820    0.0000 C   0  0
   13.3670  -11.9290    0.0000 C   0  0
   13.5270  -12.7380    0.0000 C   0  0
   14.3080  -13.0040    0.0000 C   0  0
   14.4670  -13.8140    0.0000 C   0  0
   15.2480  -14.0800    0.0000 C   0  0
   15.4080  -14.8890    0.0000 C   0  0
   16.1890  -15.1560    0.0000 C   0  0
   16.3490  -15.9650    0.0000 C   0  0
   17.1300  -16.2310    0.0000 C   0  0
   17.2890  -17.0410    0.0000 C   0  0
   18.0700  -17.3070    0.0000 C   0  0
   18.2300  -18.1160    0.0000 C   0  0
   15.4000  -10.5430    0.0000 O   0  0
   15.5760   -8.6420    0.0000 N   0  0
   16.3620   -8.9320    0.0000 C   0  0
   16.5990   -9.7310    0.0000 O   0  0
    7.6110   -6.5980    0.0000 C   0  0  2  0  0  0
    6.7860   -6.5740    0.0000 C   0  0
    8.0440   -5.8960    0.0000 O   0  0
    6.3940   -5.8490    0.0000 C   0  0  1  0  0  0
    7.6520   -5.1700    0.0000 C   0  0
    6.8270   -5.1460    0.0000 C   0  0  2  0  0  0
    5.5270   -5.7930    0.0000 O   0  0
    6.3670   -4.3860    0.0000 N   0  0
    6.1080   -3.4900    0.0000 C   0  0
    6.3460   -2.6250    0.0000 O   0  0
    6.0060   -2.6570    0.0000 C   0  0
    8.1930   -7.1870    0.0000 C   0  0
    9.0890   -6.8570    0.0000 O   0  0
    7.3980   -7.6840    0.0000 O   0  0
   19.0110  -18.3820    0.0000 C   0  0
    8.5640   -5.0340    0.0000 C   0  0
    9.3920   -4.7380    0.0000 C   0  0  1  0  0  0
   10.1370   -5.1920    0.0000 C   0  0
   10.9800   -5.1120    0.0000 O   0  0
    9.5640   -3.8550    0.0000 O   0  0
    8.0050   -4.3250    0.0000 O   0  0
    9.2540   -2.9860    0.0000 C   0  0  2  0  0  0
    8.5260   -2.5960    0.0000 C   0  0
    9.9550   -2.5500    0.0000 O   0  0
    8.5000   -1.7710    0.0000 C   0  0  1  0  0  0
    9.9280   -1.7260    0.0000 C   0  0
    9.2010   -1.3360    0.0000 C   0  0  2  0  0  0
    7.8910   -1.1470    0.0000 O   0  0
    9.4300   -0.4630    0.0000 N   0  0
   10.7560   -1.6240    0.0000 C   0  0  1  0  0  0
   11.5710   -1.8750    0.0000 C   0  0  1  0  0  0
   11.8960   -2.7070    0.0000 C   0  0
   12.7110   -2.8320    0.0000 O   0  0
    9.6880    0.3740    0.0000 C   0  0
    9.8160    1.1860    0.0000 O   0  0
   10.1540    1.0410    0.0000 C   0  0
    8.3600   -3.2030    0.0000 C   0  0
    7.5240   -3.0360    0.0000 O   0  0
    8.7030   -3.9370    0.0000 O   0  0
   11.2100   -0.8390    0.0000 O   0  0
   12.0860   -1.2310    0.0000 O   0  0
    7.6320   -9.8980    0.0000 C   0  0  1  0  0  0
    6.9200  -10.3150    0.0000 C   0  0  1  0  0  0
    8.3490  -10.3060    0.0000 O   0  0
    6.9260  -11.1400    0.0000 C   0  0  2  0  0  0
    8.3550  -11.1310    0.0000 C   0  0  1  0  0  0
    7.6430  -11.5480    0.0000 C   0  0  2  0  0  0
    6.4370  -11.8610    0.0000 O   0  0
    7.3990  -12.4060    0.0000 O   0  0
    8.9400  -11.7880    0.0000 C   0  0
    9.3570  -12.5470    0.0000 O   0  0
    6.0720  -10.0940    0.0000 N   0  0
    5.2050  -10.1670    0.0000 C   0  0
    4.8250  -10.9500    0.0000 O   0  0
    4.5190   -9.6620    0.0000 C   0  0
   17.1140   -8.4890    0.0000 C   0  0
   17.8220   -8.9270    0.0000 C   0  0
   18.5080   -8.4320    0.0000 C   0  0
   19.1030   -9.0600    0.0000 C   0  0
   19.7630   -8.5090    0.0000 C   0  0
   20.4220   -9.0070    0.0000 C   0  0
   21.1550   -8.5700    0.0000 C   0  0
   21.8970   -8.9960    0.0000 C   0  0
   22.6470   -8.5870    0.0000 C   0  0
   23.3570   -9.0070    0.0000 C   0  0
   24.1020   -8.5620    0.0000 C   0  0
   24.8450   -8.9290    0.0000 C   0  0
   25.5100   -8.4510    0.0000 C   0  0
   26.2360   -8.9030    0.0000 C   0  0
   27.0770   -8.7330    0.0000 C   0  0
   27.9100   -8.8300    0.0000 C   0  0
   28.6430   -8.4610    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  0
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  6
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/18:0)

> <Source_Id>
HMDB04926

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)C(O)[C@@H](CO)O[C@@]5(C[C@H](
O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13135

> <Molecular_Formula>
C78H138N4O34

> <H_Count>
138

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
78

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1674.919256

$$$$

  SciTegic01210910592D

118122  0  0  1  0            999 V2000
   12.8410   -8.7970    0.0000 C   0  0  1  0  0  0
   12.1310   -9.2170    0.0000 C   0  0  1  0  0  0
   12.8320   -7.9720    0.0000 O   0  0
   11.4120   -8.8120    0.0000 C   0  0  2  0  0  0
   12.1130   -7.5670    0.0000 C   0  0  1  0  0  0
   11.4030   -7.9870    0.0000 C   0  0  1  0  0  0
    9.9740   -8.0020    0.0000 C   0  0  1  0  0  0
    9.2560   -7.5970    0.0000 C   0  0  1  0  0  0
    9.9830   -8.8270    0.0000 O   0  0
    8.7700   -7.9540    0.0000 C   0  0  2  0  0  0
    9.2730   -9.2470    0.0000 C   0  0  1  0  0  0
    8.5540   -8.8420    0.0000 C   0  0  2  0  0  0
    7.9280   -7.5850    0.0000 O   0  0
    7.8050   -9.2310    0.0000 O   0  0
    9.7220   -9.9550    0.0000 C   0  0
   10.1860  -10.6430    0.0000 O   0  0
    9.0430   -6.6860    0.0000 O   0  0
   10.6910   -7.5690    0.0000 O   0  0
   11.0940   -9.5920    0.0000 O   0  0
   13.6740   -8.9040    0.0000 O   0  0
   12.4100   -6.7720    0.0000 C   0  0
   12.8420   -6.0640    0.0000 O   0  0
   12.3220  -10.0420    0.0000 O   0  0
   14.4800   -8.7070    0.0000 C   0  0
   15.0410   -9.3300    0.0000 C   0  0  1  0  0  0
   14.9310  -10.2000    0.0000 C   0  0  1  0  0  0
   14.3430  -10.8080    0.0000 C   0  0
   14.2930  -11.6400    0.0000 C   0  0
   13.5550  -12.0090    0.0000 C   0  0
   13.5060  -12.8320    0.0000 C   0  0
   14.1940  -13.2870    0.0000 C   0  0
   14.1450  -14.1100    0.0000 C   0  0
   14.8330  -14.5650    0.0000 C   0  0
   14.7840  -15.3880    0.0000 C   0  0
   15.4720  -15.8430    0.0000 C   0  0
   15.4230  -16.6660    0.0000 C   0  0
   16.1120  -17.1210    0.0000 C   0  0
   16.0620  -17.9450    0.0000 C   0  0
   16.7510  -18.3990    0.0000 C   0  0
   16.7010  -19.2230    0.0000 C   0  0
   15.5410  -10.8060    0.0000 O   0  0
   15.7880   -8.8630    0.0000 N   0  0
   16.6160   -9.0740    0.0000 C   0  0
   16.7730   -9.9310    0.0000 O   0  0
    7.8180   -6.7870    0.0000 C   0  0  2  0  0  0
    6.9930   -6.7670    0.0000 C   0  0
    8.2480   -6.0830    0.0000 O   0  0
    6.5980   -6.0430    0.0000 C   0  0  1  0  0  0
    7.8530   -5.3590    0.0000 C   0  0
    7.0280   -5.3380    0.0000 C   0  0  2  0  0  0
    5.7480   -5.8960    0.0000 O   0  0
    6.5580   -4.6140    0.0000 N   0  0
    6.3590   -3.7600    0.0000 C   0  0
    6.5300   -2.9270    0.0000 O   0  0
    6.2290   -2.9300    0.0000 C   0  0
    8.5660   -7.2620    0.0000 C   0  0
    9.5140   -7.0140    0.0000 O   0  0
    8.0900   -8.1100    0.0000 O   0  0
   17.3900  -19.6770    0.0000 C   0  0
    8.6360   -4.9300    0.0000 C   0  0  1  0  0  0
    9.5480   -4.7770    0.0000 C   0  0  1  0  0  0
   10.2960   -5.2570    0.0000 C   0  0
   11.1520   -5.1420    0.0000 O   0  0
    9.8350   -3.9550    0.0000 O   0  0
    8.0430   -4.3160    0.0000 O   0  0
    9.4380   -3.1620    0.0000 C   0  0  2  0  0  0
    8.7010   -2.7900    0.0000 C   0  0
   10.1280   -2.7100    0.0000 O   0  0
    8.6560   -1.9660    0.0000 C   0  0  1  0  0  0
   10.0820   -1.8870    0.0000 C   0  0
    9.3460   -1.5140    0.0000 C   0  0  2  0  0  0
    7.9830   -1.4620    0.0000 O   0  0
    9.5470   -0.6800    0.0000 N   0  0
   10.7820   -1.4290    0.0000 C   0  0  1  0  0  0
   10.7370   -0.6050    0.0000 C   0  0  1  0  0  0
   11.4270   -0.1530    0.0000 C   0  0
   11.3810    0.6700    0.0000 O   0  0
    9.9830    0.0830    0.0000 C   0  0
   10.8080    0.0870    0.0000 O   0  0
    9.5670    0.7960    0.0000 C   0  0
    8.7250   -3.6450    0.0000 C   0  0
    7.9820   -3.2860    0.0000 O   0  0
    8.7850   -4.4680    0.0000 O   0  0
   11.5190   -1.8010    0.0000 O   0  0
   10.0000   -0.2330    0.0000 O   0  0
    7.8530  -10.0870    0.0000 C   0  0  1  0  0  0
    7.1420  -10.5070    0.0000 C   0  0  1  0  0  0
    8.5710  -10.4920    0.0000 O   0  0
    7.1510  -11.3320    0.0000 C   0  0  2  0  0  0
    8.5800  -11.3170    0.0000 C   0  0  1  0  0  0
    7.8700  -11.7370    0.0000 C   0  0  2  0  0  0
    6.6250  -12.0380    0.0000 O   0  0
    7.6730  -12.5770    0.0000 O   0  0
    9.1000  -12.0160    0.0000 C   0  0
    9.5120  -12.7730    0.0000 O   0  0
    6.2940  -10.3170    0.0000 N   0  0
    5.4640  -10.3540    0.0000 C   0  0
    4.8620  -10.9450    0.0000 O   0  0
    4.6740  -10.0280    0.0000 C   0  0
   17.3090   -8.5630    0.0000 C   0  0
   17.9610   -9.0630    0.0000 C   0  0
   18.6910   -8.6160    0.0000 C   0  0
   19.4040   -9.0820    0.0000 C   0  0
   20.0500   -8.5740    0.0000 C   0  0
   20.6360   -9.1720    0.0000 C   0  0
   21.4200   -8.8180    0.0000 C   0  0
   22.2510   -9.0310    0.0000 C   0  0
   23.0650   -8.7480    0.0000 C   0  0
   23.7500   -9.2160    0.0000 C   0  0
   24.3160   -8.5540    0.0000 C   0  0
   24.9410   -9.1580    0.0000 C   0  0
   25.5860   -8.5800    0.0000 C   0  0
   26.2890   -9.0040    0.0000 C   0  0
   27.0990   -8.7030    0.0000 C   0  0
   27.9300   -8.9540    0.0000 C   0  0
   28.7650   -8.8620    0.0000 C   0  0
   29.5830   -8.9040    0.0000 C   0  0
   30.3890   -8.5600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  1
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/20:0)

> <Source_Id>
HMDB04927

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5(C
[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13136

> <Molecular_Formula>
C80H142N4O34

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1702.950556

$$$$

  SciTegic01210910592D

120124  0  0  1  0            999 V2000
   13.4580   -8.9360    0.0000 C   0  0  1  0  0  0
   12.7460   -9.3520    0.0000 C   0  0  1  0  0  0
   13.4540   -8.1110    0.0000 O   0  0
   12.0290   -8.9430    0.0000 C   0  0  2  0  0  0
   12.7380   -7.7020    0.0000 C   0  0  1  0  0  0
   12.0250   -8.1180    0.0000 C   0  0  1  0  0  0
   10.5960   -8.1240    0.0000 C   0  0  1  0  0  0
    9.8800   -7.7150    0.0000 C   0  0  1  0  0  0
   10.6000   -8.9490    0.0000 O   0  0
    9.3920   -8.0700    0.0000 C   0  0  2  0  0  0
    9.8880   -9.3650    0.0000 C   0  0  1  0  0  0
    9.1710   -8.9560    0.0000 C   0  0  2  0  0  0
    8.5320   -7.7160    0.0000 O   0  0
    8.4200   -9.3410    0.0000 O   0  0
   10.3320  -10.1000    0.0000 C   0  0
   10.8180  -10.7830    0.0000 O   0  0
    9.6450   -6.8140    0.0000 O   0  0
   11.3150   -7.6940    0.0000 O   0  0
   11.6980   -9.7130    0.0000 O   0  0
   14.2500   -9.1940    0.0000 O   0  0
   13.0150   -6.8940    0.0000 C   0  0
   13.4460   -6.1830    0.0000 O   0  0
   12.9000  -10.1840    0.0000 O   0  0
   15.0060   -8.8640    0.0000 C   0  0
   15.6570   -9.3980    0.0000 C   0  0  1  0  0  0
   15.5970  -10.2450    0.0000 C   0  0  1  0  0  0
   15.0280  -10.8820    0.0000 C   0  0
   15.0190  -11.7180    0.0000 C   0  0
   14.3000  -12.1230    0.0000 C   0  0
   14.2910  -12.9480    0.0000 C   0  0
   15.0010  -13.3680    0.0000 C   0  0
   14.9920  -14.1930    0.0000 C   0  0
   15.7020  -14.6130    0.0000 C   0  0
   15.6920  -15.4380    0.0000 C   0  0
   16.4020  -15.8590    0.0000 C   0  0
   16.3930  -16.6840    0.0000 C   0  0
   17.1030  -17.1040    0.0000 C   0  0
   17.0940  -17.9290    0.0000 C   0  0
   17.8040  -18.3490    0.0000 C   0  0
   17.7940  -19.1740    0.0000 C   0  0
   16.0580  -10.9810    0.0000 O   0  0
   16.3810   -8.9160    0.0000 N   0  0
   17.1690   -9.2390    0.0000 C   0  0
   17.5020  -10.0050    0.0000 O   0  0
    8.4470   -6.8970    0.0000 C   0  0  2  0  0  0
    7.6230   -6.8720    0.0000 C   0  0
    8.8810   -6.1950    0.0000 O   0  0
    7.2320   -6.1450    0.0000 C   0  0  1  0  0  0
    8.4900   -5.4680    0.0000 C   0  0
    7.6660   -5.4440    0.0000 C   0  0  2  0  0  0
    6.3830   -5.9750    0.0000 O   0  0
    7.2410   -4.6430    0.0000 N   0  0
    7.2120   -3.7780    0.0000 C   0  0
    7.5340   -2.9820    0.0000 O   0  0
    7.0780   -2.9050    0.0000 C   0  0
    9.1820   -7.3940    0.0000 C   0  0
   10.1260   -7.1300    0.0000 O   0  0
    8.7230   -8.2300    0.0000 O   0  0
   18.5040  -19.5950    0.0000 C   0  0
    9.2360   -5.0370    0.0000 C   0  0  1  0  0  0
   10.1290   -4.8860    0.0000 C   0  0  1  0  0  0
   10.6820   -5.5650    0.0000 C   0  0
   11.5100   -5.5180    0.0000 O   0  0
   10.5240   -4.1280    0.0000 O   0  0
    8.6530   -4.4270    0.0000 O   0  0
   10.2480   -3.2680    0.0000 C   0  0  2  0  0  0
    9.5760   -2.7890    0.0000 C   0  0
   10.9980   -2.9260    0.0000 O   0  0
    9.6550   -1.9680    0.0000 C   0  0  1  0  0  0
   11.0770   -2.1040    0.0000 C   0  0
   10.4050   -1.6260    0.0000 C   0  0  2  0  0  0
    8.9650   -1.4380    0.0000 O   0  0
   10.6330   -0.7610    0.0000 N   0  0
   11.8680   -1.7440    0.0000 C   0  0  1  0  0  0
   12.5400   -2.2230    0.0000 C   0  0  1  0  0  0
   12.4610   -3.0440    0.0000 C   0  0
   11.7100   -3.3860    0.0000 O   0  0
   11.3160   -0.2180    0.0000 C   0  0
   12.0840   -0.5200    0.0000 O   0  0
   11.1930    0.5980    0.0000 C   0  0
    9.4820   -3.5830    0.0000 C   0  0
    8.8290   -3.0800    0.0000 O   0  0
    9.3730   -4.4010    0.0000 O   0  0
   11.9470   -0.9220    0.0000 O   0  0
   13.2900   -1.8800    0.0000 O   0  0
    8.4620  -10.1970    0.0000 C   0  0  1  0  0  0
    7.7500  -10.6120    0.0000 C   0  0  1  0  0  0
    9.1790  -10.6060    0.0000 O   0  0
    7.7540  -11.4380    0.0000 C   0  0  2  0  0  0
    9.1830  -11.4310    0.0000 C   0  0  1  0  0  0
    8.4700  -11.8470    0.0000 C   0  0  2  0  0  0
    7.2710  -12.1650    0.0000 O   0  0
    8.3360  -12.6700    0.0000 O   0  0
    9.7280  -12.1200    0.0000 C   0  0
   10.0970  -12.9000    0.0000 O   0  0
    6.9150  -10.3690    0.0000 N   0  0
    6.0760  -10.4800    0.0000 C   0  0
    5.5820  -11.1450    0.0000 O   0  0
    5.3100  -10.0420    0.0000 C   0  0
   17.8970   -8.7860    0.0000 C   0  0
   18.5260   -9.2930    0.0000 C   0  0
   19.2540   -8.8440    0.0000 C   0  0
   19.9800   -9.2910    0.0000 C   0  0
   20.6670   -8.8170    0.0000 C   0  0
   21.3020   -9.3800    0.0000 C   0  0
   22.0590   -8.9610    0.0000 C   0  0
   22.8510   -9.2660    0.0000 C   0  0
   23.6210   -8.8960    0.0000 C   0  0
   24.2750   -9.3980    0.0000 C   0  0
   24.8670   -8.7810    0.0000 C   0  0
   25.5240   -9.3350    0.0000 C   0  0
   26.2020   -8.7890    0.0000 C   0  0
   26.8800   -9.2800    0.0000 C   0  0
   27.6630   -8.9000    0.0000 C   0  0
   28.4350   -9.2650    0.0000 C   0  0
   29.2220   -8.9310    0.0000 C   0  0
   30.0110   -9.1660    0.0000 C   0  0
   30.8660   -8.9840    0.0000 C   0  0
   31.6700   -9.1940    0.0000 C   0  0
   32.3950   -8.7940    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  6
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  6
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/22:0)

> <Source_Id>
HMDB04928

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5
(C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13137

> <Molecular_Formula>
C82H146N4O34

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1730.981856

$$$$

  SciTegic01210910592D

122126  0  0  1  0            999 V2000
   12.6240   -8.7760    0.0000 C   0  0  1  0  0  0
   12.6390   -9.6000    0.0000 C   0  0  1  0  0  0
   11.9020   -8.3760    0.0000 O   0  0
   11.9320  -10.0260    0.0000 C   0  0  2  0  0  0
   11.1950   -8.8020    0.0000 C   0  0  1  0  0  0
   11.2100   -9.6260    0.0000 C   0  0  1  0  0  0
   10.5180  -10.8770    0.0000 C   0  0  1  0  0  0
    9.8120  -11.3020    0.0000 C   0  0  1  0  0  0
   11.2400  -11.2760    0.0000 O   0  0
    9.8830  -11.9010    0.0000 C   0  0  2  0  0  0
   11.2560  -12.1010    0.0000 C   0  0  1  0  0  0
   10.5490  -12.5260    0.0000 C   0  0  2  0  0  0
    9.1540  -12.4870    0.0000 O   0  0
   10.5170  -13.3700    0.0000 O   0  0
   12.1090  -12.0630    0.0000 C   0  0
   12.9400  -11.9890    0.0000 O   0  0
    8.9140  -11.0710    0.0000 O   0  0
   10.4930  -10.0380    0.0000 O   0  0
   12.4290  -10.7000    0.0000 O   0  0
   13.2620   -8.2570    0.0000 O   0  0
   10.6210   -8.1720    0.0000 C   0  0
   10.2200   -7.4410    0.0000 O   0  0
   13.4080   -9.9550    0.0000 O   0  0
   14.0670   -8.4590    0.0000 C   0  0
   14.8400   -8.1450    0.0000 C   0  0  1  0  0  0
   14.8000   -7.3010    0.0000 C   0  0  1  0  0  0
   14.2060   -6.7140    0.0000 C   0  0
   14.3140   -5.8940    0.0000 C   0  0
   13.6600   -5.3910    0.0000 C   0  0
   13.7680   -4.5730    0.0000 C   0  0
   13.1140   -4.0710    0.0000 C   0  0
   13.2220   -3.2530    0.0000 C   0  0
   12.5680   -2.7500    0.0000 C   0  0
   12.6760   -1.9320    0.0000 C   0  0
   12.0220   -1.4300    0.0000 C   0  0
   12.1300   -0.6120    0.0000 C   0  0
   11.4760   -0.1090    0.0000 C   0  0
   11.5840    0.7090    0.0000 C   0  0
   10.9300    1.2110    0.0000 C   0  0
   11.0380    2.0290    0.0000 C   0  0
   15.3370   -6.6220    0.0000 O   0  0
   15.5210   -8.6860    0.0000 N   0  0
   16.3170   -8.4290    0.0000 C   0  0
   16.6040   -7.6550    0.0000 O   0  0
    8.3980  -12.1530    0.0000 C   0  0  2  0  0  0
    7.9740  -12.8610    0.0000 C   0  0
    7.9980  -11.4320    0.0000 O   0  0
    7.1490  -12.8470    0.0000 C   0  0  1  0  0  0
    7.1730  -11.4180    0.0000 C   0  0
    6.7480  -12.1260    0.0000 C   0  0  2  0  0  0
    6.5960  -13.5130    0.0000 O   0  0
    5.8640  -12.0840    0.0000 N   0  0
    5.0770  -11.7120    0.0000 C   0  0
    4.5400  -11.0220    0.0000 O   0  0
    4.2690  -11.4020    0.0000 C   0  0
    9.1800  -11.7410    0.0000 C   0  0
    9.4100  -10.7960    0.0000 O   0  0
    9.7080  -12.5410    0.0000 O   0  0
    7.2010  -10.5470    0.0000 C   0  0  1  0  0  0
    7.4220   -9.7180    0.0000 C   0  0  1  0  0  0
    8.2440   -9.5580    0.0000 C   0  0
    8.6740   -8.8620    0.0000 O   0  0
    6.9640   -9.0190    0.0000 O   0  0
    6.3550  -10.6890    0.0000 O   0  0
    6.1130   -8.8270    0.0000 C   0  0  2  0  0  0
    5.3610   -9.1670    0.0000 C   0  0
    6.1940   -8.0060    0.0000 O   0  0
    4.6910   -8.6860    0.0000 C   0  0  1  0  0  0
    5.5240   -7.5250    0.0000 C   0  0
    4.7720   -7.8650    0.0000 C   0  0  2  0  0  0
    3.8570   -8.9470    0.0000 O   0  0
    4.1170   -7.2840    0.0000 N   0  0
    5.6100   -6.6570    0.0000 C   0  0  1  0  0  0
    6.3620   -6.3170    0.0000 C   0  0  1  0  0  0
    7.0320   -6.7980    0.0000 C   0  0
    7.7840   -6.4580    0.0000 O   0  0
    4.0160   -6.4250    0.0000 C   0  0
    4.6770   -5.9320    0.0000 O   0  0
    3.2580   -6.0980    0.0000 C   0  0
    6.0660   -9.6870    0.0000 C   0  0
    5.3300  -10.0600    0.0000 O   0  0
    6.7570  -10.1380    0.0000 O   0  0
    4.9400   -6.1760    0.0000 O   0  0
    6.4430   -5.4960    0.0000 O   0  0
   11.2860  -13.7510    0.0000 C   0  0  1  0  0  0
   11.3010  -14.5760    0.0000 C   0  0  1  0  0  0
   11.9920  -13.3250    0.0000 O   0  0
   12.0220  -14.9750    0.0000 C   0  0  2  0  0  0
   12.7140  -13.7250    0.0000 C   0  0  1  0  0  0
   12.7290  -14.5500    0.0000 C   0  0  2  0  0  0
   12.4510  -15.7300    0.0000 O   0  0
   13.5050  -14.9460    0.0000 O   0  0
   13.5680  -13.5040    0.0000 C   0  0
   14.4310  -13.5700    0.0000 O   0  0
   10.6660  -15.2040    0.0000 N   0  0
   10.3520  -15.9910    0.0000 C   0  0
   10.8350  -16.6770    0.0000 O   0  0
    9.5530  -16.3230    0.0000 C   0  0
   17.0400   -8.9040    0.0000 C   0  0
   17.7500   -8.4080    0.0000 C   0  0
   18.5510   -8.7180    0.0000 C   0  0
   19.1230   -8.1290    0.0000 C   0  0
   19.7570   -8.7120    0.0000 C   0  0
   20.5040   -8.2830    0.0000 C   0  0
   21.3030   -8.5870    0.0000 C   0  0
   22.0710   -8.1890    0.0000 C   0  0
   22.7410   -8.6800    0.0000 C   0  0
   23.3530   -8.0870    0.0000 C   0  0
   24.0780   -8.5370    0.0000 C   0  0
   24.8210   -8.1220    0.0000 C   0  0
   25.5710   -8.4590    0.0000 C   0  0
   10.3840    2.5320    0.0000 C   0  0
   26.3620   -8.1150    0.0000 C   0  0
   27.0280   -8.6790    0.0000 C   0  0
   26.4210  -13.8360    0.0000 C   0  0
   25.6500  -13.5440    0.0000 C   0  0
   25.5170  -12.7300    0.0000 C   0  0
   26.1560  -12.2070    0.0000 C   0  0
   26.0230  -11.3930    0.0000 C   0  0
   26.6620  -10.8710    0.0000 C   0  0
   26.5290  -10.0570    0.0000 C   0  0
   27.1680   -9.5350    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 85 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40112  1  0
 42 43  1  0
 43 44  2  0
 43 99  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  6
 60 61  1  6
 60 63  1  0
 61 62  1  0
 65 63  1  6
 65 66  1  0
 65 67  1  0
 65 80  1  1
 66 68  1  0
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  0
 70 72  1  1
 72 77  1  0
 73 74  1  0
 73 83  1  6
 74 75  1  0
 74 84  1  6
 75 76  1  0
 77 78  2  0
 77 79  1  0
 80 81  2  0
 80 82  1  0
 85 86  1  0
 85 87  1  0
 86 88  1  0
 86 95  1  1
 87 89  1  0
 88 90  1  0
 88 91  1  6
 89 90  1  0
 89 93  1  6
 90 92  1  6
 93 94  1  0
 95 96  1  0
 96 97  2  0
 96 98  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111113  1  0
113114  2  0
114122  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04929

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5(
C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13138

> <Molecular_Formula>
C84H148N4O34

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1756.997506

$$$$

  SciTegic01210910592D

124128  0  0  1  0            999 V2000
   12.7340   -9.5090    0.0000 C   0  0  1  0  0  0
   12.7460  -10.3340    0.0000 C   0  0  1  0  0  0
   12.0140   -9.1070    0.0000 O   0  0
   12.0380  -10.7570    0.0000 C   0  0  2  0  0  0
   11.3060   -9.5300    0.0000 C   0  0  1  0  0  0
   11.3170  -10.3550    0.0000 C   0  0  1  0  0  0
   10.6200  -11.6020    0.0000 C   0  0  1  0  0  0
    9.9120  -12.0250    0.0000 C   0  0  1  0  0  0
   11.3410  -12.0040    0.0000 O   0  0
    9.9810  -12.6230    0.0000 C   0  0  2  0  0  0
   11.3520  -12.8290    0.0000 C   0  0  1  0  0  0
   10.6440  -13.2520    0.0000 C   0  0  2  0  0  0
    9.2580  -13.0150    0.0000 O   0  0
   10.6070  -14.0910    0.0000 O   0  0
   12.2090  -12.7930    0.0000 C   0  0
   13.0450  -12.7280    0.0000 O   0  0
    8.9750  -11.7300    0.0000 O   0  0
   10.5960  -10.7640    0.0000 O   0  0
   12.5360  -11.4300    0.0000 O   0  0
   13.3710   -8.9660    0.0000 O   0  0
   10.7530   -8.8810    0.0000 C   0  0
   10.3300   -8.1630    0.0000 O   0  0
   13.5230  -10.6710    0.0000 O   0  0
   14.1930   -9.0940    0.0000 C   0  0
   14.9830   -8.8230    0.0000 C   0  0  1  0  0  0
   15.0040   -7.9720    0.0000 C   0  0  1  0  0  0
   14.4290   -7.3590    0.0000 C   0  0
   14.3050   -6.5370    0.0000 C   0  0
   13.8140   -5.8730    0.0000 C   0  0
   14.1420   -5.1160    0.0000 C   0  0
   13.6520   -4.4530    0.0000 C   0  0
   13.9800   -3.6970    0.0000 C   0  0
   13.4900   -3.0340    0.0000 C   0  0
   13.8180   -2.2770    0.0000 C   0  0
   13.3280   -1.6140    0.0000 C   0  0
   13.6560   -0.8570    0.0000 C   0  0
   13.1660   -0.1940    0.0000 C   0  0
   13.4940    0.5620    0.0000 C   0  0
   13.0030    1.2260    0.0000 C   0  0
   13.3320    1.9820    0.0000 C   0  0
   15.6980   -7.4510    0.0000 O   0  0
   15.6590   -9.3750    0.0000 N   0  0
   16.4860   -9.2290    0.0000 C   0  0
   16.7180   -8.4230    0.0000 O   0  0
    8.4950  -12.8700    0.0000 C   0  0  2  0  0  0
    8.0680  -13.5760    0.0000 C   0  0
    8.0970  -12.1470    0.0000 O   0  0
    7.2430  -13.5580    0.0000 C   0  0  1  0  0  0
    7.2720  -12.1300    0.0000 C   0  0
    6.8450  -12.8360    0.0000 C   0  0  2  0  0  0
    6.7600  -14.2790    0.0000 O   0  0
    5.9550  -12.8460    0.0000 N   0  0
    5.1150  -12.5910    0.0000 C   0  0
    4.3040  -12.4560    0.0000 O   0  0
    4.4020  -12.1060    0.0000 C   0  0
    9.2660  -12.6460    0.0000 C   0  0
    9.2480  -13.5750    0.0000 O   0  0
    9.4800  -11.7130    0.0000 O   0  0
   12.8410    2.6450    0.0000 C   0  0
    7.3910  -11.2510    0.0000 C   0  0  1  0  0  0
    7.6470  -10.3900    0.0000 C   0  0  1  0  0  0
    8.4150  -10.0770    0.0000 C   0  0
    8.9510   -9.4010    0.0000 O   0  0
    7.1300   -9.6620    0.0000 O   0  0
    6.5360  -11.4410    0.0000 O   0  0
    6.2740   -9.3960    0.0000 C   0  0  2  0  0  0
    5.4930   -9.6620    0.0000 C   0  0
    6.4330   -8.5870    0.0000 O   0  0
    4.8720   -9.1200    0.0000 C   0  0  1  0  0  0
    5.8120   -8.0440    0.0000 C   0  0
    5.0320   -8.3100    0.0000 C   0  0  2  0  0  0
    4.0120   -9.2800    0.0000 O   0  0
    4.5000   -7.6170    0.0000 N   0  0
    6.2680   -7.3020    0.0000 C   0  0  1  0  0  0
    7.0480   -6.9840    0.0000 C   0  0  1  0  0  0
    7.8600   -7.2460    0.0000 C   0  0
    8.4720   -6.6930    0.0000 O   0  0
    4.1400   -6.8270    0.0000 C   0  0
    4.0620   -5.9590    0.0000 O   0  0
    3.5850   -6.1780    0.0000 C   0  0
    5.9350  -10.2280    0.0000 C   0  0
    6.6510  -10.6390    0.0000 O   0  0
    5.2230  -10.6840    0.0000 O   0  0
    5.9620   -6.4960    0.0000 O   0  0
    6.8750   -6.1780    0.0000 O   0  0
   11.3760  -14.4790    0.0000 C   0  0  1  0  0  0
   11.3870  -15.3040    0.0000 C   0  0  1  0  0  0
   12.0840  -14.0570    0.0000 O   0  0
   12.1080  -15.7060    0.0000 C   0  0  2  0  0  0
   12.8050  -14.4590    0.0000 C   0  0  1  0  0  0
   12.8160  -15.2840    0.0000 C   0  0  2  0  0  0
   12.4810  -16.4950    0.0000 O   0  0
   13.4120  -15.9180    0.0000 O   0  0
   13.6670  -14.2690    0.0000 C   0  0
   14.5340  -14.2810    0.0000 O   0  0
   10.7800  -15.9390    0.0000 N   0  0
   10.3930  -16.7220    0.0000 C   0  0
   10.8050  -17.4860    0.0000 O   0  0
    9.5780  -17.0150    0.0000 C   0  0
   17.2610   -9.6250    0.0000 C   0  0
   17.9630   -9.1830    0.0000 C   0  0
   18.6970   -9.6240    0.0000 C   0  0
   19.2350   -8.9550    0.0000 C   0  0
   19.9000   -9.4930    0.0000 C   0  0
   20.5250   -8.9480    0.0000 C   0  0
   21.2780   -9.3620    0.0000 C   0  0
   22.0250   -8.9440    0.0000 C   0  0
   22.7860   -9.3470    0.0000 C   0  0
   23.4880   -8.9080    0.0000 C   0  0
   24.2160   -9.3610    0.0000 C   0  0
   24.9460   -8.9700    0.0000 C   0  0
   25.6470   -9.4030    0.0000 C   0  0
   26.3700   -8.9450    0.0000 C   0  0
   27.2150   -9.0940    0.0000 C   0  0
   27.9160   -8.6480    0.0000 C   0  0
   28.6520   -9.0240    0.0000 C   0  0
   34.0330   -9.0610    0.0000 C   0  0
   33.2680   -8.7500    0.0000 C   0  0
   32.6160   -9.2580    0.0000 C   0  0
   31.7880   -9.2000    0.0000 C   0  0
   31.1100   -9.6750    0.0000 C   0  0
   30.2870   -9.6560    0.0000 C   0  0
   29.6400  -10.1790    0.0000 C   0  0
   28.8760   -9.8610    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  6
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  2  0
116124  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
123124  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/26:1(15Z))

> <Source_Id>
HMDB04930

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/26:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@]5(
C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13139

> <Molecular_Formula>
C86H152N4O34

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1785.028806

$$$$

  SciTegic01210910592D

124128  0  0  1  0            999 V2000
   14.2120   -9.4380    0.0000 C   0  0  1  0  0  0
   13.5010   -9.8580    0.0000 C   0  0  1  0  0  0
   14.2040   -8.6140    0.0000 O   0  0
   12.7830   -9.4520    0.0000 C   0  0  2  0  0  0
   13.4860   -8.2080    0.0000 C   0  0  1  0  0  0
   12.7750   -8.6270    0.0000 C   0  0  1  0  0  0
   11.3460   -8.6410    0.0000 C   0  0  1  0  0  0
   10.6280   -8.2350    0.0000 C   0  0  1  0  0  0
   11.3540   -9.4660    0.0000 O   0  0
   10.1420   -8.5920    0.0000 C   0  0  2  0  0  0
   10.6440   -9.8850    0.0000 C   0  0  1  0  0  0
    9.9250   -9.4790    0.0000 C   0  0  2  0  0  0
    9.2800   -8.2380    0.0000 O   0  0
    9.1770   -9.8720    0.0000 O   0  0
   11.0860  -10.6150    0.0000 C   0  0
   11.5620  -11.3030    0.0000 O   0  0
   10.3850   -7.3480    0.0000 O   0  0
   12.0670   -8.2100    0.0000 O   0  0
   12.4440  -10.2180    0.0000 O   0  0
   15.0490   -9.5700    0.0000 O   0  0
   13.8060   -7.4190    0.0000 C   0  0
   14.2000   -6.6810    0.0000 O   0  0
   13.6900  -10.6810    0.0000 O   0  0
   15.8450   -9.3180    0.0000 C   0  0
   16.4380   -9.9540    0.0000 C   0  0  1  0  0  0
   16.2900  -10.8090    0.0000 C   0  0  1  0  0  0
   15.7420  -11.4770    0.0000 C   0  0
   15.7040  -12.3060    0.0000 C   0  0
   14.9710  -12.6860    0.0000 C   0  0
   14.9330  -13.5100    0.0000 C   0  0
   15.6280  -13.9540    0.0000 C   0  0
   15.5900  -14.7790    0.0000 C   0  0
   16.2850  -15.2230    0.0000 C   0  0
   16.2470  -16.0480    0.0000 C   0  0
   16.9420  -16.4920    0.0000 C   0  0
   16.9040  -17.3160    0.0000 C   0  0
   17.5990  -17.7610    0.0000 C   0  0
   17.5610  -18.5860    0.0000 C   0  0
   18.2560  -19.0300    0.0000 C   0  0
   18.2180  -19.8540    0.0000 C   0  0
   16.7900  -11.5600    0.0000 O   0  0
   17.1680   -9.4830    0.0000 N   0  0
   18.0060   -9.7110    0.0000 C   0  0
   18.2560  -10.4820    0.0000 O   0  0
    9.1910   -7.4240    0.0000 C   0  0  2  0  0  0
    8.3660   -7.4030    0.0000 C   0  0
    9.6220   -6.7200    0.0000 O   0  0
    7.9720   -6.6780    0.0000 C   0  0  1  0  0  0
    9.2270   -5.9950    0.0000 C   0  0
    8.4030   -5.9740    0.0000 C   0  0  2  0  0  0
    7.1270   -6.4940    0.0000 O   0  0
    7.8740   -5.2280    0.0000 N   0  0
    7.7270   -4.3850    0.0000 C   0  0
    8.0600   -3.4880    0.0000 O   0  0
    7.7040   -3.4970    0.0000 C   0  0
    9.9370   -7.9020    0.0000 C   0  0
   10.8770   -7.6070    0.0000 O   0  0
    9.4960   -8.7480    0.0000 O   0  0
   18.9130  -20.2990    0.0000 C   0  0
   10.0090   -5.5450    0.0000 C   0  0  1  0  0  0
   10.9380   -5.4600    0.0000 C   0  0  1  0  0  0
   11.6110   -5.9260    0.0000 C   0  0
   12.4580   -5.9000    0.0000 O   0  0
   11.0980   -4.6320    0.0000 O   0  0
    9.4140   -4.9630    0.0000 O   0  0
   10.9130   -3.7900    0.0000 C   0  0  2  0  0  0
   10.2070   -3.3630    0.0000 C   0  0
   11.6360   -3.3920    0.0000 O   0  0
   10.2240   -2.5380    0.0000 C   0  0  1  0  0  0
   11.6530   -2.5680    0.0000 C   0  0
   10.9470   -2.1400    0.0000 C   0  0  2  0  0  0
    9.5460   -1.9960    0.0000 O   0  0
   11.2390   -1.3140    0.0000 N   0  0
   12.4100   -2.1500    0.0000 C   0  0  1  0  0  0
   12.4270   -1.3260    0.0000 C   0  0  1  0  0  0
   13.1500   -0.9280    0.0000 C   0  0
   13.1670   -0.1030    0.0000 O   0  0
   11.7170   -0.5640    0.0000 C   0  0
   12.5410   -0.6000    0.0000 O   0  0
   11.3360    0.1680    0.0000 C   0  0
   10.1020   -4.1450    0.0000 C   0  0
    9.4380   -3.6560    0.0000 O   0  0
   10.0110   -4.9650    0.0000 O   0  0
   13.1160   -2.5770    0.0000 O   0  0
   11.7210   -0.8990    0.0000 O   0  0
    9.2230  -10.7240    0.0000 C   0  0  1  0  0  0
    8.5120  -11.1430    0.0000 C   0  0  1  0  0  0
    9.9410  -11.1290    0.0000 O   0  0
    8.5200  -11.9680    0.0000 C   0  0  2  0  0  0
    9.9490  -11.9540    0.0000 C   0  0  1  0  0  0
    9.2380  -12.3740    0.0000 C   0  0  2  0  0  0
    7.9860  -12.6590    0.0000 O   0  0
    9.0230  -13.2050    0.0000 O   0  0
   10.4690  -12.6590    0.0000 C   0  0
   10.8850  -13.4080    0.0000 O   0  0
    7.6400  -10.9260    0.0000 N   0  0
    6.8090  -11.0040    0.0000 C   0  0
    6.1960  -11.5740    0.0000 O   0  0
    6.0470  -10.6300    0.0000 C   0  0
   18.7020   -9.1740    0.0000 C   0  0
   19.3340   -9.7380    0.0000 C   0  0
   20.0750   -9.2620    0.0000 C   0  0
   20.7590   -9.7490    0.0000 C   0  0
   21.4190   -9.2200    0.0000 C   0  0
   22.0130   -9.8420    0.0000 C   0  0
   22.8010   -9.4580    0.0000 C   0  0
   23.6110   -9.6780    0.0000 C   0  0
   24.4290   -9.3920    0.0000 C   0  0
   25.1340   -9.8680    0.0000 C   0  0
   25.6790   -9.2140    0.0000 C   0  0
   26.2850   -9.7920    0.0000 C   0  0
   26.9140   -9.2330    0.0000 C   0  0
   27.5890   -9.6880    0.0000 C   0  0
   28.3450   -9.3020    0.0000 C   0  0
   29.1020   -9.7210    0.0000 C   0  0
   29.8800   -9.3390    0.0000 C   0  0
   30.6520   -9.6220    0.0000 C   0  0
   31.4740   -9.3790    0.0000 C   0  0
   32.2040   -9.7060    0.0000 C   0  0
   32.8470   -9.2030    0.0000 C   0  0
   33.6300   -9.5720    0.0000 C   0  0
   34.4600   -9.3490    0.0000 C   0  0
   35.2780   -9.5700    0.0000 C   0  0
   36.0940   -9.4150    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  6
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  1
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
123124  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/26:0)

> <Source_Id>
HMDB04931

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C
@@]5(C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13140

> <Molecular_Formula>
C86H154N4O34

> <H_Count>
154

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1787.044456

$$$$

  SciTegic01210910592D

122126  0  0  1  0            999 V2000
   13.8210   -9.3170    0.0000 C   0  0  1  0  0  0
   13.1100   -9.7350    0.0000 C   0  0  1  0  0  0
   13.8150   -8.4920    0.0000 O   0  0
   12.3920   -9.3280    0.0000 C   0  0  2  0  0  0
   13.0970   -8.0850    0.0000 C   0  0  1  0  0  0
   12.3860   -8.5030    0.0000 C   0  0  1  0  0  0
   10.9570   -8.5140    0.0000 C   0  0  1  0  0  0
   10.2390   -8.1080    0.0000 C   0  0  1  0  0  0
   10.9640   -9.3390    0.0000 O   0  0
    9.7530   -8.4640    0.0000 C   0  0  2  0  0  0
   10.2520   -9.7580    0.0000 C   0  0  1  0  0  0
    9.5350   -9.3510    0.0000 C   0  0  2  0  0  0
    8.5910   -8.2640    0.0000 O   0  0
    8.7860   -9.7310    0.0000 O   0  0
   10.7100  -10.4820    0.0000 C   0  0
   11.1760  -11.1800    0.0000 O   0  0
   10.1800   -7.1640    0.0000 O   0  0
   11.6760   -8.0830    0.0000 O   0  0
   12.0720  -10.1030    0.0000 O   0  0
   14.6520   -9.4580    0.0000 O   0  0
   13.3820   -7.2810    0.0000 C   0  0
   13.7850   -6.5500    0.0000 O   0  0
   13.2950  -10.5610    0.0000 O   0  0
   15.4650   -9.2790    0.0000 C   0  0
   16.0520   -9.8730    0.0000 C   0  0  1  0  0  0
   15.9460  -10.7140    0.0000 C   0  0  1  0  0  0
   15.3790  -11.3320    0.0000 C   0  0
   15.3870  -12.1620    0.0000 C   0  0
   14.6760  -12.5810    0.0000 C   0  0
   14.6840  -13.4060    0.0000 C   0  0
   15.4020  -13.8120    0.0000 C   0  0
   15.4100  -14.6370    0.0000 C   0  0
   16.1290  -15.0420    0.0000 C   0  0
   16.1360  -15.8680    0.0000 C   0  0
   16.8550  -16.2730    0.0000 C   0  0
   16.8620  -17.0980    0.0000 C   0  0
   17.5810  -17.5040    0.0000 C   0  0
   17.5880  -18.3290    0.0000 C   0  0
   18.3070  -18.7350    0.0000 C   0  0
   18.3150  -19.5600    0.0000 C   0  0
   16.5470  -11.3450    0.0000 O   0  0
   16.7820   -9.4050    0.0000 N   0  0
   17.5950   -9.5980    0.0000 C   0  0
   17.7870  -10.4130    0.0000 O   0  0
    8.8040   -7.2940    0.0000 C   0  0  2  0  0  0
    7.9790   -7.2720    0.0000 C   0  0
    9.2360   -6.5910    0.0000 O   0  0
    7.5860   -6.5460    0.0000 C   0  0  1  0  0  0
    8.8420   -5.8660    0.0000 C   0  0
    8.0180   -5.8430    0.0000 C   0  0  2  0  0  0
    6.7390   -6.3700    0.0000 O   0  0
    7.5700   -5.0830    0.0000 N   0  0
    7.4230   -4.2010    0.0000 C   0  0
    7.3480   -3.3870    0.0000 O   0  0
    7.6540   -3.3620    0.0000 C   0  0
    9.6390   -7.5950    0.0000 C   0  0
    8.9380   -8.1720    0.0000 O   0  0
   10.6120   -7.5360    0.0000 O   0  0
   19.0330  -19.9650    0.0000 C   0  0
    9.5630   -5.3550    0.0000 C   0  0  1  0  0  0
   10.4400   -5.2520    0.0000 C   0  0  1  0  0  0
   11.1240   -5.7880    0.0000 C   0  0
   11.9420   -5.8870    0.0000 O   0  0
   10.9050   -4.5360    0.0000 O   0  0
    9.0840   -4.6360    0.0000 O   0  0
   10.7500   -3.6530    0.0000 C   0  0  2  0  0  0
   10.1450   -3.0920    0.0000 C   0  0
   11.5380   -3.4100    0.0000 O   0  0
   10.3290   -2.2880    0.0000 C   0  0  1  0  0  0
   11.7220   -2.6060    0.0000 C   0  0
   11.1170   -2.0450    0.0000 C   0  0  2  0  0  0
    9.6770   -1.7260    0.0000 O   0  0
   11.5360   -1.2670    0.0000 N   0  0
   12.5430   -2.3520    0.0000 C   0  0  1  0  0  0
   12.7270   -1.5480    0.0000 C   0  0  1  0  0  0
   13.5150   -1.3050    0.0000 C   0  0
   13.6990   -0.5000    0.0000 O   0  0
   12.1780   -0.6800    0.0000 C   0  0
   12.9640   -0.9290    0.0000 O   0  0
   12.0000    0.1260    0.0000 C   0  0
    9.9460   -3.9560    0.0000 C   0  0
    9.3080   -3.4320    0.0000 O   0  0
    9.8110   -4.7700    0.0000 O   0  0
   13.1480   -2.9130    0.0000 O   0  0
   12.1220   -0.9870    0.0000 O   0  0
    8.8300  -10.5940    0.0000 C   0  0  1  0  0  0
    8.1190  -11.0120    0.0000 C   0  0  1  0  0  0
    9.5480  -11.0010    0.0000 O   0  0
    8.1250  -11.8370    0.0000 C   0  0  2  0  0  0
    9.5540  -11.8260    0.0000 C   0  0  1  0  0  0
    8.8430  -12.2440    0.0000 C   0  0  2  0  0  0
    7.5890  -12.5310    0.0000 O   0  0
    8.6390  -13.0630    0.0000 O   0  0
   10.0820  -12.5270    0.0000 C   0  0
   10.4910  -13.2900    0.0000 O   0  0
    7.2600  -10.8020    0.0000 N   0  0
    6.4190  -10.8520    0.0000 C   0  0
    5.7840  -11.3970    0.0000 O   0  0
    5.6670  -10.4440    0.0000 C   0  0
   18.2990   -9.0900    0.0000 C   0  0
   18.9610   -9.5860    0.0000 C   0  0
   19.6900   -9.1440    0.0000 C   0  0
   20.4050   -9.6120    0.0000 C   0  0
   21.0630   -9.1220    0.0000 C   0  0
   21.6490   -9.7430    0.0000 C   0  0
   22.4280   -9.3830    0.0000 C   0  0
   23.2590   -9.5740    0.0000 C   0  0
   24.0650   -9.2870    0.0000 C   0  0
   24.7300   -9.7770    0.0000 C   0  0
   25.2480   -9.0910    0.0000 C   0  0
   25.8750   -9.6810    0.0000 C   0  0
   26.5000   -9.0900    0.0000 C   0  0
   27.1620   -9.5850    0.0000 C   0  0
   27.9550   -9.2660    0.0000 C   0  0
   28.7390   -9.6080    0.0000 C   0  0
   29.5280   -9.2610    0.0000 C   0  0
   30.3280   -9.4720    0.0000 C   0  0
   31.1650   -9.2840    0.0000 C   0  0
   31.9400   -9.5760    0.0000 C   0  0
   32.7030   -9.2660    0.0000 C   0  0
   33.5380   -9.4580    0.0000 C   0  0
   34.2780   -9.0210    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  6
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  1
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/24:0)

> <Source_Id>
HMDB04932

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@@
]5(C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13141

> <Molecular_Formula>
C84H150N4O34

> <H_Count>
150

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1759.013156

$$$$

  SciTegic01210910592D

123127  0  0  1  0            999 V2000
   12.9160   -8.7430    0.0000 C   0  0  1  0  0  0
   12.9220   -9.5680    0.0000 C   0  0  1  0  0  0
   12.1990   -8.3350    0.0000 O   0  0
   12.2100   -9.9850    0.0000 C   0  0  2  0  0  0
   11.4870   -8.7530    0.0000 C   0  0  1  0  0  0
   11.4930   -9.5780    0.0000 C   0  0  1  0  0  0
   10.7870  -10.8200    0.0000 C   0  0  1  0  0  0
   10.0760  -11.2380    0.0000 C   0  0  1  0  0  0
   11.5050  -11.2280    0.0000 O   0  0
   10.1400  -11.8370    0.0000 C   0  0  2  0  0  0
   11.5100  -12.0530    0.0000 C   0  0  1  0  0  0
   10.7990  -12.4700    0.0000 C   0  0  2  0  0  0
    9.4020  -12.4060    0.0000 O   0  0
   10.7590  -13.3120    0.0000 O   0  0
   12.3700  -12.0250    0.0000 C   0  0
   13.2080  -11.9750    0.0000 O   0  0
    9.1740  -10.9800    0.0000 O   0  0
   10.7700   -9.9810    0.0000 O   0  0
   12.7020  -10.6630    0.0000 O   0  0
   13.6110   -8.2800    0.0000 O   0  0
   10.9510   -8.0890    0.0000 C   0  0
   10.5490   -7.3580    0.0000 O   0  0
   13.6920   -9.9210    0.0000 O   0  0
   14.4220   -8.4650    0.0000 C   0  0
   15.1570   -8.0780    0.0000 C   0  0  1  0  0  0
   15.0390   -7.2410    0.0000 C   0  0  1  0  0  0
   14.4540   -6.6400    0.0000 C   0  0
   14.4800   -5.8130    0.0000 C   0  0
   13.7790   -5.3780    0.0000 C   0  0
   13.8050   -4.5540    0.0000 C   0  0
   13.1040   -4.1180    0.0000 C   0  0
   13.1310   -3.2940    0.0000 C   0  0
   12.4300   -2.8590    0.0000 C   0  0
   12.4560   -2.0340    0.0000 C   0  0
   11.7550   -1.5990    0.0000 C   0  0
   11.7810   -0.7750    0.0000 C   0  0
   11.0800   -0.3400    0.0000 C   0  0
   11.1060    0.4850    0.0000 C   0  0
   10.4060    0.9200    0.0000 C   0  0
   10.4320    1.7450    0.0000 C   0  0
   15.5790   -6.5630    0.0000 O   0  0
   15.8520   -8.6070    0.0000 N   0  0
   16.6710   -8.4500    0.0000 C   0  0
   16.9170   -7.6480    0.0000 O   0  0
    8.6520  -12.0720    0.0000 C   0  0  2  0  0  0
    8.2200  -12.7750    0.0000 C   0  0
    8.2600  -11.3470    0.0000 O   0  0
    7.3960  -12.7520    0.0000 C   0  0  1  0  0  0
    7.4360  -11.3240    0.0000 C   0  0
    7.0030  -12.0260    0.0000 C   0  0  2  0  0  0
    6.8250  -13.4030    0.0000 O   0  0
    6.1220  -12.1090    0.0000 N   0  0
    5.2880  -11.8550    0.0000 C   0  0
    4.6500  -11.2730    0.0000 O   0  0
    4.4970  -11.5040    0.0000 C   0  0
    9.4360  -11.6670    0.0000 C   0  0
    9.6760  -10.7220    0.0000 O   0  0
    9.9480  -12.4760    0.0000 O   0  0
    9.7310    2.1800    0.0000 C   0  0
    7.5300  -10.4360    0.0000 C   0  0  1  0  0  0
    7.8210   -9.5970    0.0000 C   0  0  1  0  0  0
    8.5900   -9.1800    0.0000 C   0  0
    8.9090   -8.4240    0.0000 O   0  0
    7.2210   -8.9950    0.0000 O   0  0
    6.6900  -10.6390    0.0000 O   0  0
    6.3350   -8.8800    0.0000 C   0  0  2  0  0  0
    5.6490   -9.3380    0.0000 C   0  0
    6.2820   -8.0560    0.0000 O   0  0
    4.9100   -8.9730    0.0000 C   0  0  1  0  0  0
    5.5420   -7.6920    0.0000 C   0  0
    4.8560   -8.1500    0.0000 C   0  0  2  0  0  0
    4.0930   -9.2750    0.0000 O   0  0
    4.2260   -7.5360    0.0000 N   0  0
    5.4850   -6.8240    0.0000 C   0  0  1  0  0  0
    4.7450   -6.4590    0.0000 C   0  0  1  0  0  0
    4.6910   -5.6360    0.0000 C   0  0
    3.9510   -5.2710    0.0000 O   0  0
    3.7710   -6.8050    0.0000 C   0  0
    4.1600   -6.0770    0.0000 O   0  0
    2.9470   -6.8320    0.0000 C   0  0
    6.3870   -9.7300    0.0000 C   0  0
    5.6980  -10.1840    0.0000 O   0  0
    7.1250  -10.0980    0.0000 O   0  0
    6.1710   -6.3660    0.0000 O   0  0
    4.0590   -6.9180    0.0000 O   0  0
   11.5220  -13.7030    0.0000 C   0  0  1  0  0  0
   11.5280  -14.5280    0.0000 C   0  0  1  0  0  0
   12.2330  -13.2850    0.0000 O   0  0
   12.2450  -14.9350    0.0000 C   0  0  2  0  0  0
   12.9510  -13.6930    0.0000 C   0  0  1  0  0  0
   12.9560  -14.5180    0.0000 C   0  0  2  0  0  0
   12.6150  -15.7260    0.0000 O   0  0
   13.5720  -15.0940    0.0000 O   0  0
   13.8280  -13.6070    0.0000 C   0  0
   14.6950  -13.6230    0.0000 O   0  0
   10.9140  -15.1570    0.0000 N   0  0
   10.5560  -15.9220    0.0000 C   0  0
   10.7890  -16.7200    0.0000 O   0  0
    9.8640  -16.4300    0.0000 C   0  0
   17.3990   -8.9240    0.0000 C   0  0
   18.0280   -8.3850    0.0000 C   0  0
   18.7600   -8.8180    0.0000 C   0  0
   19.4660   -8.3250    0.0000 C   0  0
   20.1110   -8.8400    0.0000 C   0  0
   20.7100   -8.2260    0.0000 C   0  0
   21.4880   -8.5890    0.0000 C   0  0
   22.3130   -8.3410    0.0000 C   0  0
   23.1220   -8.6150    0.0000 C   0  0
   23.8090   -8.1480    0.0000 C   0  0
   24.3920   -8.7750    0.0000 C   0  0
   24.9980   -8.1680    0.0000 C   0  0
   25.6360   -8.7400    0.0000 C   0  0
   26.3140   -8.2660    0.0000 C   0  0
   27.0720   -8.6680    0.0000 C   0  0
   27.8000   -8.2220    0.0000 C   0  0
   28.5800   -8.5720    0.0000 C   0  0
   29.3470   -8.2670    0.0000 C   0  0
   30.1660   -8.5360    0.0000 C   0  0
   30.9270   -8.1980    0.0000 C   0  0
   31.6160   -8.6650    0.0000 C   0  0
   32.3990   -8.3210    0.0000 C   0  0
   33.2500   -8.4650    0.0000 C   0  0
   34.0010   -8.1310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 86 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 24 25  1  0
 25 26  1  0
 25 42  1  1
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 59  1  0
 42 43  1  0
 43 44  2  0
 43100  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 60  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 60 61  1  0
 60 65  1  6
 61 62  1  6
 61 64  1  0
 62 63  1  0
 66 64  1  6
 66 67  1  0
 66 68  1  0
 66 81  1  1
 67 69  1  0
 68 70  1  0
 69 71  1  0
 69 72  1  6
 70 71  1  0
 70 74  1  0
 71 73  1  1
 73 78  1  0
 74 75  1  0
 74 84  1  1
 75 76  1  0
 75 85  1  6
 76 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 81 83  1  0
 86 87  1  0
 86 88  1  0
 87 89  1  0
 87 96  1  1
 88 90  1  0
 89 91  1  0
 89 92  1  6
 90 91  1  0
 90 94  1  6
 91 93  1  6
 94 95  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
122123  1  0
M  END
> <Synonyms>
Ganglioside GD2 (d18:1/25:0)

> <Source_Id>
HMDB04934

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GD2 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@@H](CO)O[C@
@]5(C[C@H](O)[C@@H](NC(=O)C)C(O5)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13142

> <Molecular_Formula>
C85H152N4O34

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
4

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1773.028806

$$$$

  SciTegic01210910592D

 90 93  0  0  1  0            999 V2000
   11.9990   -8.6210    0.0000 C   0  0  1  0  0  0
   11.2850   -8.2080    0.0000 C   0  0  1  0  0  0
   11.9980   -9.4460    0.0000 O   0  0
   10.5700   -8.6190    0.0000 C   0  0  2  0  0  0
   11.2830   -9.8580    0.0000 C   0  0  1  0  0  0
   10.5690   -9.4440    0.0000 C   0  0  1  0  0  0
    9.8530  -10.6810    0.0000 C   0  0  1  0  0  0
    9.1380  -11.0930    0.0000 C   0  0  1  0  0  0
   10.5670  -11.0940    0.0000 O   0  0
    9.1980  -11.6920    0.0000 C   0  0  2  0  0  0
   10.5660  -11.9190    0.0000 C   0  0  1  0  0  0
    9.8520  -12.3310    0.0000 C   0  0  2  0  0  0
    8.4430  -12.2550    0.0000 O   0  0
    9.8140  -13.1720    0.0000 O   0  0
   11.4390  -11.9450    0.0000 C   0  0
   12.2770  -12.0570    0.0000 O   0  0
    8.2120  -10.7700    0.0000 O   0  0
    9.8460   -9.8480    0.0000 O   0  0
    9.8390   -8.1920    0.0000 O   0  0
   12.7220   -8.2060    0.0000 O   0  0
   11.7770  -10.5520    0.0000 C   0  0
   12.5730  -10.8070    0.0000 O   0  0
   11.2860   -7.3610    0.0000 O   0  0
   13.4530   -8.5920    0.0000 C   0  0
   14.1720   -8.1840    0.0000 C   0  0  1  0  0  0
   14.2110   -7.3600    0.0000 C   0  0  1  0  0  0
   14.9450   -6.9810    0.0000 C   0  0
   14.9840   -6.1570    0.0000 C   0  0
   15.7170   -5.7790    0.0000 C   0  0
   15.7560   -4.9550    0.0000 C   0  0
   16.4890   -4.5770    0.0000 C   0  0
   16.5280   -3.7530    0.0000 C   0  0
   17.2620   -3.3750    0.0000 C   0  0
   17.3010   -2.5500    0.0000 C   0  0
   18.0340   -2.1720    0.0000 C   0  0
   18.0730   -1.3480    0.0000 C   0  0
   18.8060   -0.9700    0.0000 C   0  0
   18.8450   -0.1460    0.0000 C   0  0
   19.5780    0.2320    0.0000 C   0  0
   19.6180    1.0560    0.0000 C   0  0
   13.5170   -6.9140    0.0000 O   0  0
   14.8680   -8.6300    0.0000 N   0  0
   15.5690   -8.2000    0.0000 C   0  0
   15.5790   -7.3750    0.0000 O   0  0
    7.7080  -11.9160    0.0000 C   0  0  2  0  0  0
    7.2710  -12.6150    0.0000 C   0  0
    7.3220  -11.1870    0.0000 O   0  0
    6.4460  -12.5860    0.0000 C   0  0  1  0  0  0
    6.4980  -11.1580    0.0000 C   0  0
    6.0600  -11.8570    0.0000 C   0  0  2  0  0  0
    5.9350  -13.2860    0.0000 O   0  0
    5.2440  -11.4970    0.0000 N   0  0
    4.7320  -10.7890    0.0000 C   0  0
    4.9860   -9.8560    0.0000 O   0  0
    3.9040  -11.0920    0.0000 C   0  0
    8.4940  -11.4660    0.0000 C   0  0
    8.9800  -12.2420    0.0000 O   0  0
    8.7480  -10.5460    0.0000 O   0  0
    6.2990  -10.2860    0.0000 C   0  0  1  0  0  0
    5.4220  -10.2940    0.0000 C   0  0  1  0  0  0
    4.4850  -10.1710    0.0000 C   0  0
    3.9820  -10.8250    0.0000 O   0  0
    5.7380  -11.0570    0.0000 O   0  0
    6.7020   -9.4850    0.0000 O   0  0
   10.5650  -13.5690    0.0000 C   0  0  1  0  0  0
   10.5640  -14.3940    0.0000 C   0  0  1  0  0  0
   11.2800  -13.1580    0.0000 O   0  0
   11.2780  -14.8080    0.0000 C   0  0  2  0  0  0
   11.9940  -13.5710    0.0000 C   0  0  1  0  0  0
   11.9930  -14.3960    0.0000 C   0  0  2  0  0  0
   11.7210  -15.5730    0.0000 O   0  0
   12.7470  -14.8330    0.0000 O   0  0
   12.8460  -13.3630    0.0000 C   0  0
   13.6830  -13.5800    0.0000 O   0  0
    9.8710  -14.9230    0.0000 N   0  0
    9.6490  -15.7260    0.0000 C   0  0
   10.2420  -16.3570    0.0000 O   0  0
    8.9030  -16.1600    0.0000 C   0  0
   16.3070   -8.6390    0.0000 C   0  0
   17.0100   -8.2000    0.0000 C   0  0
   17.7060   -8.6510    0.0000 C   0  0
   18.4310   -8.1980    0.0000 C   0  0
   19.1790   -8.6110    0.0000 C   0  0
   19.9510   -8.2360    0.0000 C   0  0
   20.6580   -8.6700    0.0000 C   0  0
   20.3510    1.4340    0.0000 C   0  0
   21.3530   -8.1710    0.0000 C   0  0
   22.0500   -8.6560    0.0000 C   0  0
   22.7690   -8.2060    0.0000 C   0  0
   23.4980   -8.5930    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  1
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/12:0)

> <Source_Id>
HMDB04936

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O)
[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13143

> <Molecular_Formula>
C61H109N3O26

> <H_Count>
109

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1299.729937

$$$$

  SciTegic01210910592D

 96 99  0  0  1  0            999 V2000
    9.4800  -12.5240    0.0000 C   0  0  2  0  0  0
    9.5000  -13.3480    0.0000 C   0  0  2  0  0  0
   10.2240  -13.7440    0.0000 C   0  0  1  0  0  0
   10.9280  -13.3150    0.0000 C   0  0  2  0  0  0
   10.9090  -12.4900    0.0000 C   0  0  1  0  0  0
   10.1850  -12.0940    0.0000 O   0  0
    8.0380  -12.1890    0.0000 C   0  0  2  0  0  0
    7.2160  -12.1220    0.0000 C   0  0  1  0  0  0
    6.7460  -12.8000    0.0000 C   0  0  1  0  0  0
    7.0990  -13.5460    0.0000 C   0  0  2  0  0  0
    7.9210  -13.6130    0.0000 C   0  0  1  0  0  0
    8.3910  -12.9350    0.0000 O   0  0
    6.4210   -9.2220    0.0000 C   0  0  2  0  0  0
    5.6110   -9.3780    0.0000 C   0  0  1  0  0  0
    5.3410  -10.1580    0.0000 C   0  0  1  0  0  0
    5.8820  -10.7810    0.0000 C   0  0  2  0  0  0
    6.6920  -10.6250    0.0000 C   0  0  1  0  0  0
    6.9610   -9.8450    0.0000 O   0  0
    5.4550  -13.4120    0.0000 C   0  0  1  0  0  0
    6.1160  -13.9040    0.0000 C   0  0
    6.0210  -14.7240    0.0000 C   0  0
    5.2630  -15.0510    0.0000 C   0  0  1  0  0  0
    4.6010  -14.5580    0.0000 C   0  0  2  0  0  0
    4.6970  -13.7380    0.0000 O   0  0
    7.1300  -11.3030    0.0000 O   0  0
    8.7770  -13.8110    0.0000 O   0  0
    5.9240  -12.7280    0.0000 O   0  0
    8.2940  -11.3620    0.0000 C   0  0
    8.6900  -12.2480    0.0000 C   0  0
   11.5750  -11.9750    0.0000 O   0  0
   10.3740  -14.5760    0.0000 O   0  0
    6.6530   -8.3980    0.0000 C   0  0
    5.0250   -8.7540    0.0000 O   0  0
    4.5430   -9.8650    0.0000 O   0  0
    4.6070  -13.0970    0.0000 C   0  0
    5.1880  -15.9180    0.0000 N   0  0
    6.7160  -15.2900    0.0000 C   0  0  1  0  0  0
    7.5650  -15.5650    0.0000 C   0  0  1  0  0  0
    8.4270  -15.4590    0.0000 C   0  0
    9.2290  -15.7090    0.0000 O   0  0
    7.8910  -16.3480    0.0000 O   0  0
   11.6120  -13.8250    0.0000 O   0  0
    7.2940  -14.3390    0.0000 O   0  0
    5.5920  -11.5200    0.0000 N   0  0
    3.8290  -14.8870    0.0000 O   0  0
    6.6760  -16.1160    0.0000 O   0  0
    6.3380   -7.6210    0.0000 O   0  0
    8.5900  -10.5860    0.0000 O   0  0
    7.8660  -12.7120    0.0000 O   0  0
    4.7980  -11.2190    0.0000 C   0  0
    3.9790  -11.0460    0.0000 C   0  0
    4.8690  -12.0200    0.0000 O   0  0
    3.9160  -12.6370    0.0000 O   0  0
    3.7840  -13.4010    0.0000 O   0  0
    5.3160  -16.7750    0.0000 C   0  0
    5.9720  -17.3160    0.0000 C   0  0
    4.7950  -17.4380    0.0000 O   0  0
   12.3460  -12.2810    0.0000 C   0  0
   13.1030  -11.9540    0.0000 C   0  0  1  0  0  0
   13.1820  -11.1320    0.0000 C   0  0  1  0  0  0
   13.9320  -10.7900    0.0000 C   0  0
   14.0100   -9.9680    0.0000 C   0  0
   14.7610   -9.6260    0.0000 C   0  0
   14.8390   -8.8040    0.0000 C   0  0
   14.1670   -8.3260    0.0000 C   0  0
   14.2460   -7.5050    0.0000 C   0  0
   13.5740   -7.0260    0.0000 C   0  0
   13.6520   -6.2050    0.0000 C   0  0
   12.9800   -5.7260    0.0000 C   0  0
   13.0580   -4.9050    0.0000 C   0  0
   12.3860   -4.4260    0.0000 C   0  0
   12.4650   -3.6050    0.0000 C   0  0
   11.7930   -3.1270    0.0000 C   0  0
   11.8710   -2.3050    0.0000 C   0  0
   11.1990   -1.8270    0.0000 C   0  0
   13.7770  -12.4330    0.0000 N   0  0
   14.4770  -11.9950    0.0000 C   0  0
   15.2000  -12.3920    0.0000 C   0  0
   15.9060  -11.9620    0.0000 C   0  0
   16.6370  -12.3500    0.0000 C   0  0
   17.3600  -11.9480    0.0000 C   0  0
   18.1270  -12.2610    0.0000 C   0  0
   18.8910  -11.9370    0.0000 C   0  0
   19.6430  -12.2810    0.0000 C   0  0
   20.3150  -11.8030    0.0000 C   0  0
   20.2370  -10.9810    0.0000 C   0  0
   19.4870  -10.6380    0.0000 C   0  0
   18.8150  -11.1170    0.0000 C   0  0
   18.0640  -10.7740    0.0000 C   0  0
   17.3920  -11.2520    0.0000 C   0  0
   16.6420  -10.9090    0.0000 C   0  0
   15.9700  -11.3870    0.0000 C   0  0
   15.2190  -11.0440    0.0000 C   0  0
   15.1410  -10.2230    0.0000 C   0  0
   12.5090  -10.6540    0.0000 O   0  0
   14.4590  -11.1700    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 29  1  1
  2  3  1  0
  2 26  1  6
  3  4  1  0
  3 31  1  1
  4  5  1  0
  4 42  1  6
  5  6  1  0
  5 30  1  1
  7  8  1  0
  7 12  1  0
  7 28  1  1
  8  9  1  0
  8 25  1  1
  9 10  1  0
  9 27  1  1
 10 11  1  0
 10 43  1  6
 11 12  1  0
 11 26  1  1
 13 14  1  0
 13 18  1  0
 13 32  1  1
 14 15  1  0
 14 33  1  1
 15 16  1  0
 15 34  1  1
 16 17  1  0
 16 44  1  6
 17 18  1  0
 17 25  1  1
 19 20  1  0
 19 24  1  0
 19 27  1  1
 19 35  1  6
 20 21  1  0
 21 22  1  0
 21 37  1  0
 22 23  1  0
 22 36  1  6
 23 24  1  0
 23 45  1  1
 28 48  1  0
 29 49  1  0
 30 58  1  0
 32 47  1  0
 35 53  1  0
 35 54  2  0
 36 55  1  0
 37 38  1  0
 37 46  1  1
 38 39  1  0
 38 41  1  1
 39 40  1  0
 44 50  1  0
 50 51  1  0
 50 52  2  0
 55 56  1  0
 55 57  2  0
 59 58  1  1
 59 60  1  0
 59 76  1  0
 60 61  1  0
 60 95  1  6
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 76 77  1  0
 77 78  1  0
 77 96  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/9Z-18:1)

> <Source_Id>
HMDB04937

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@]4(CC([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)O4)C(=O)O)[
C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13144

> <Molecular_Formula>
C67H119N3O26

> <H_Count>
119

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1381.808187

$$$$

  SciTegic01210910592D

 94 97  0  0  1  0            999 V2000
   12.2700   -8.9690    0.0000 C   0  0  1  0  0  0
   11.5540   -8.5580    0.0000 C   0  0  1  0  0  0
   12.2710   -9.7940    0.0000 O   0  0
   10.8410   -8.9720    0.0000 C   0  0  2  0  0  0
   11.5570  -10.2080    0.0000 C   0  0  1  0  0  0
   10.8420   -9.7960    0.0000 C   0  0  1  0  0  0
   10.1290  -11.0350    0.0000 C   0  0  1  0  0  0
    9.4160  -11.4490    0.0000 C   0  0  1  0  0  0
   10.8440  -11.4460    0.0000 O   0  0
    9.4770  -12.0480    0.0000 C   0  0  2  0  0  0
   10.8460  -12.2720    0.0000 C   0  0  1  0  0  0
   10.1320  -12.6850    0.0000 C   0  0  2  0  0  0
    8.7250  -12.6100    0.0000 O   0  0
   10.0930  -13.5220    0.0000 O   0  0
   11.7120  -12.3030    0.0000 C   0  0
   12.5540  -12.4030    0.0000 O   0  0
    8.5100  -11.1230    0.0000 O   0  0
   10.1200  -10.1990    0.0000 O   0  0
   10.1100   -8.5470    0.0000 O   0  0
   12.9930   -8.5530    0.0000 O   0  0
   12.0440  -10.9040    0.0000 C   0  0
   12.8400  -11.1580    0.0000 O   0  0
   11.5530   -7.7120    0.0000 O   0  0
   13.7250   -8.9360    0.0000 C   0  0
   14.4400   -8.5280    0.0000 C   0  0  1  0  0  0
   14.4760   -7.7040    0.0000 C   0  0  1  0  0  0
   15.2070   -7.3230    0.0000 C   0  0
   15.2430   -6.4990    0.0000 C   0  0
   15.9750   -6.1180    0.0000 C   0  0
   16.0110   -5.2940    0.0000 C   0  0
   16.7430   -4.9130    0.0000 C   0  0
   16.7790   -4.0890    0.0000 C   0  0
   17.5110   -3.7080    0.0000 C   0  0
   17.5470   -2.8840    0.0000 C   0  0
   18.2790   -2.5020    0.0000 C   0  0
   18.3150   -1.6780    0.0000 C   0  0
   19.0460   -1.2970    0.0000 C   0  0
   19.0830   -0.4730    0.0000 C   0  0
   19.8140   -0.0920    0.0000 C   0  0
   19.8500    0.7320    0.0000 C   0  0
   13.7800   -7.2610    0.0000 O   0  0
   15.1360   -8.9720    0.0000 N   0  0
   15.8400   -8.5380    0.0000 C   0  0
   15.8480   -7.7130    0.0000 O   0  0
    7.9880  -12.2760    0.0000 C   0  0  2  0  0  0
    7.5520  -12.9760    0.0000 C   0  0
    7.5990  -11.5480    0.0000 O   0  0
    6.7270  -12.9490    0.0000 C   0  0  1  0  0  0
    6.7750  -11.5210    0.0000 C   0  0
    6.3390  -12.2210    0.0000 C   0  0  2  0  0  0
    6.2190  -13.6500    0.0000 O   0  0
    5.5140  -11.8670    0.0000 N   0  0
    5.0240  -11.1500    0.0000 C   0  0
    5.2560  -10.2370    0.0000 O   0  0
    4.1780  -11.4630    0.0000 C   0  0
    8.7490  -11.8330    0.0000 C   0  0
    9.2670  -12.6210    0.0000 O   0  0
    9.0260  -10.8990    0.0000 O   0  0
    6.5680  -10.6410    0.0000 C   0  0  1  0  0  0
    5.7060  -10.6760    0.0000 C   0  0  1  0  0  0
    4.7640  -10.5150    0.0000 C   0  0
    4.2370  -11.1500    0.0000 O   0  0
    5.9920  -11.4500    0.0000 O   0  0
    6.9670   -9.8630    0.0000 O   0  0
   10.8480  -13.9220    0.0000 C   0  0  1  0  0  0
   10.8500  -14.7460    0.0000 C   0  0  1  0  0  0
   11.5620  -13.5080    0.0000 O   0  0
   11.5650  -15.1580    0.0000 C   0  0  2  0  0  0
   12.2770  -13.9190    0.0000 C   0  0  1  0  0  0
   12.2780  -14.7440    0.0000 C   0  0  2  0  0  0
   12.0030  -15.9180    0.0000 O   0  0
   13.0340  -15.1790    0.0000 O   0  0
   13.1280  -13.7040    0.0000 C   0  0
   13.9600  -13.9240    0.0000 O   0  0
   10.1560  -15.2740    0.0000 N   0  0
    9.9410  -16.0820    0.0000 C   0  0
   10.5360  -16.7060    0.0000 O   0  0
    9.1980  -16.5140    0.0000 C   0  0
   16.5790   -8.9750    0.0000 C   0  0
   17.2790   -8.5370    0.0000 C   0  0
   17.9730   -8.9850    0.0000 C   0  0
   18.6980   -8.5260    0.0000 C   0  0
   19.4490   -8.9440    0.0000 C   0  0
   20.2200   -8.5610    0.0000 C   0  0
   20.9160   -9.0040    0.0000 C   0  0
   20.5820    1.1130    0.0000 C   0  0
   21.5930   -8.4790    0.0000 C   0  0
   22.2660   -9.0150    0.0000 C   0  0
   22.9570   -8.5090    0.0000 C   0  0
   23.6660   -8.9370    0.0000 C   0  0
   24.4300   -8.5470    0.0000 C   0  0
   25.1980   -8.9280    0.0000 C   0  0
   25.9710   -8.5530    0.0000 C   0  0
   26.6540   -9.0150    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  1
  3  5  1  0
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  8 10  1  0
  8 17  1  1
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 45 13  1  6
 65 14  1  6
 15 16  1  0
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 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/16:0)

> <Source_Id>
HMDB04938

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]
2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13145

> <Molecular_Formula>
C65H117N3O26

> <H_Count>
117

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1355.792537

$$$$

  SciTegic01210910592D

 96 99  0  0  1  0            999 V2000
   12.4130   -9.1740    0.0000 C   0  0  1  0  0  0
   11.6990   -8.7620    0.0000 C   0  0  1  0  0  0
   12.4130   -9.9990    0.0000 O   0  0
   10.9840   -9.1740    0.0000 C   0  0  2  0  0  0
   11.6990  -10.4120    0.0000 C   0  0  1  0  0  0
   10.9840   -9.9990    0.0000 C   0  0  1  0  0  0
   10.2700  -11.2370    0.0000 C   0  0  1  0  0  0
    9.5560  -11.6490    0.0000 C   0  0  1  0  0  0
   10.9850  -11.6490    0.0000 O   0  0
    9.6160  -12.2490    0.0000 C   0  0  2  0  0  0
   10.9850  -12.4740    0.0000 C   0  0  1  0  0  0
   10.2700  -12.8870    0.0000 C   0  0  2  0  0  0
    8.8570  -12.8460    0.0000 O   0  0
   10.2200  -13.7390    0.0000 O   0  0
   11.8340  -12.5330    0.0000 C   0  0
   12.6660  -12.5950    0.0000 O   0  0
    8.6500  -11.3340    0.0000 O   0  0
   10.2550  -10.3980    0.0000 O   0  0
   10.2510   -8.7470    0.0000 O   0  0
   13.1360   -8.7550    0.0000 O   0  0
   12.1610  -11.1070    0.0000 C   0  0
   12.9380  -11.3800    0.0000 O   0  0
   11.6980   -7.9130    0.0000 O   0  0
   13.8670   -9.1480    0.0000 C   0  0
   14.5850   -8.7340    0.0000 C   0  0  1  0  0  0
   14.6230   -7.9100    0.0000 C   0  0  1  0  0  0
   15.3560   -7.5320    0.0000 C   0  0
   15.3950   -6.7080    0.0000 C   0  0
   16.1280   -6.3290    0.0000 C   0  0
   16.1670   -5.5050    0.0000 C   0  0
   16.9000   -5.1270    0.0000 C   0  0
   16.9390   -4.3030    0.0000 C   0  0
   17.6720   -3.9240    0.0000 C   0  0
   17.7100   -3.1000    0.0000 C   0  0
   18.4440   -2.7220    0.0000 C   0  0
   18.4820   -1.8970    0.0000 C   0  0
   19.2150   -1.5190    0.0000 C   0  0
   19.2540   -0.6950    0.0000 C   0  0
   19.9870   -0.3160    0.0000 C   0  0
   20.0260    0.5080    0.0000 C   0  0
   13.9290   -7.4650    0.0000 O   0  0
   15.2800   -9.1810    0.0000 N   0  0
   15.9830   -8.7480    0.0000 C   0  0
   15.9940   -7.9230    0.0000 O   0  0
    8.1270  -12.4750    0.0000 C   0  0  2  0  0  0
    7.6900  -13.1740    0.0000 C   0  0
    7.7400  -11.7460    0.0000 O   0  0
    6.8650  -13.1460    0.0000 C   0  0  1  0  0  0
    6.9150  -11.7180    0.0000 C   0  0
    6.4780  -12.4170    0.0000 C   0  0  2  0  0  0
    6.3580  -13.8490    0.0000 O   0  0
    5.6630  -12.0910    0.0000 N   0  0
    5.1870  -11.3630    0.0000 C   0  0
    5.4540  -10.4310    0.0000 O   0  0
    4.3360  -11.6550    0.0000 C   0  0
    8.9240  -12.0400    0.0000 C   0  0
    9.4180  -12.8280    0.0000 O   0  0
    9.2130  -11.1240    0.0000 O   0  0
    6.6740  -10.8380    0.0000 C   0  0  1  0  0  0
    5.8240  -10.8890    0.0000 C   0  0  1  0  0  0
    4.9040  -10.6870    0.0000 C   0  0
    4.3480  -11.2970    0.0000 O   0  0
    6.0740  -11.6750    0.0000 O   0  0
    7.1050  -10.0620    0.0000 O   0  0
   10.9850  -14.1240    0.0000 C   0  0  1  0  0  0
   10.9850  -14.9490    0.0000 C   0  0  1  0  0  0
   11.7000  -13.7120    0.0000 O   0  0
   11.7000  -15.3620    0.0000 C   0  0  2  0  0  0
   12.4140  -14.1240    0.0000 C   0  0  1  0  0  0
   12.4140  -14.9490    0.0000 C   0  0  2  0  0  0
   12.1090  -16.1530    0.0000 O   0  0
   13.1690  -15.3850    0.0000 O   0  0
   13.2660  -13.8850    0.0000 C   0  0
   14.0950  -14.1360    0.0000 O   0  0
   10.2690  -15.4600    0.0000 N   0  0
   10.0860  -16.2860    0.0000 C   0  0
   10.7050  -16.8920    0.0000 O   0  0
    9.3330  -16.7120    0.0000 C   0  0
   16.7210   -9.1870    0.0000 C   0  0
   17.4250   -8.7480    0.0000 C   0  0
   18.1190   -9.1950    0.0000 C   0  0
   18.8440   -8.7430    0.0000 C   0  0
   19.5920   -9.1570    0.0000 C   0  0
   20.3600   -8.7780    0.0000 C   0  0
   21.0540   -9.2180    0.0000 C   0  0
   20.7590    0.8860    0.0000 C   0  0
   21.7350   -8.6990    0.0000 C   0  0
   22.4080   -9.2330    0.0000 C   0  0
   23.0970   -8.7280    0.0000 C   0  0
   23.7930   -9.1710    0.0000 C   0  0
   24.5220   -8.7210    0.0000 C   0  0
   25.2480   -9.1720    0.0000 C   0  0
   26.0320   -8.8310    0.0000 C   0  0
   26.7990   -9.1350    0.0000 C   0  0
   27.5680   -8.7550    0.0000 C   0  0
   28.2550   -9.2120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  1
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/18:0)

> <Source_Id>
HMDB04939

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O)[C@
H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13146

> <Molecular_Formula>
C67H121N3O26

> <H_Count>
121

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1383.823837

$$$$

  SciTegic01210910592D

 98101  0  0  1  0            999 V2000
   12.5800   -9.3880    0.0000 C   0  0  1  0  0  0
   11.8660   -8.9760    0.0000 C   0  0  1  0  0  0
   12.5810  -10.2130    0.0000 O   0  0
   11.1510   -9.3890    0.0000 C   0  0  2  0  0  0
   11.8660  -10.6260    0.0000 C   0  0  1  0  0  0
   11.1520  -10.2140    0.0000 C   0  0  1  0  0  0
   10.4380  -11.4520    0.0000 C   0  0  1  0  0  0
    9.7240  -11.8640    0.0000 C   0  0  1  0  0  0
   11.1520  -11.8640    0.0000 O   0  0
    9.7840  -12.4640    0.0000 C   0  0  2  0  0  0
   11.1530  -12.6890    0.0000 C   0  0  1  0  0  0
   10.4380  -13.1020    0.0000 C   0  0  2  0  0  0
    9.0180  -12.9300    0.0000 O   0  0
   10.3980  -13.9410    0.0000 O   0  0
   12.0270  -12.7470    0.0000 C   0  0
   12.8740  -12.8380    0.0000 O   0  0
    8.8390  -11.4860    0.0000 O   0  0
   10.4260  -10.6140    0.0000 O   0  0
   10.4200   -8.9630    0.0000 O   0  0
   13.3040   -8.9720    0.0000 O   0  0
   12.3200  -11.3440    0.0000 C   0  0
   13.1230  -11.5830    0.0000 O   0  0
   11.8650   -8.1300    0.0000 O   0  0
   14.0330   -9.3590    0.0000 C   0  0
   14.7480   -8.9510    0.0000 C   0  0  1  0  0  0
   14.7810   -8.1260    0.0000 C   0  0  1  0  0  0
   15.5110   -7.7430    0.0000 C   0  0
   15.5440   -6.9180    0.0000 C   0  0
   16.2750   -6.5350    0.0000 C   0  0
   16.3080   -5.7100    0.0000 C   0  0
   17.0380   -5.3270    0.0000 C   0  0
   17.0710   -4.5020    0.0000 C   0  0
   17.8010   -4.1190    0.0000 C   0  0
   17.8340   -3.2950    0.0000 C   0  0
   18.5650   -2.9110    0.0000 C   0  0
   18.5980   -2.0870    0.0000 C   0  0
   19.3280   -1.7030    0.0000 C   0  0
   19.3610   -0.8790    0.0000 C   0  0
   20.0910   -0.4950    0.0000 C   0  0
   20.1240    0.3290    0.0000 C   0  0
   14.0840   -7.6860    0.0000 O   0  0
   15.4480   -9.3930    0.0000 N   0  0
   16.1490   -8.9620    0.0000 C   0  0
   16.1590   -8.1370    0.0000 O   0  0
    8.2950  -12.6900    0.0000 C   0  0  2  0  0  0
    7.8580  -13.3900    0.0000 C   0  0
    7.9070  -11.9620    0.0000 O   0  0
    7.0340  -13.3620    0.0000 C   0  0  1  0  0  0
    7.0830  -11.9330    0.0000 C   0  0
    6.6460  -12.6330    0.0000 C   0  0  2  0  0  0
    6.5280  -14.0680    0.0000 O   0  0
    5.8180  -12.2860    0.0000 N   0  0
    5.3180  -11.5690    0.0000 C   0  0
    5.6060  -10.6620    0.0000 O   0  0
    4.4840  -11.8690    0.0000 C   0  0
    9.0970  -12.2580    0.0000 C   0  0
    9.5040  -13.1370    0.0000 O   0  0
    9.4100  -11.3340    0.0000 O   0  0
    6.8590  -11.0740    0.0000 C   0  0  1  0  0  0
    6.0100  -11.1050    0.0000 C   0  0  1  0  0  0
    5.0830  -10.8750    0.0000 C   0  0
    4.5110  -11.4690    0.0000 O   0  0
    6.2380  -11.8980    0.0000 O   0  0
    7.2740  -10.2900    0.0000 O   0  0
   11.1540  -14.3390    0.0000 C   0  0  1  0  0  0
   11.1540  -15.1640    0.0000 C   0  0  1  0  0  0
   11.8680  -13.9260    0.0000 O   0  0
   11.8690  -15.5760    0.0000 C   0  0  2  0  0  0
   12.5820  -14.3380    0.0000 C   0  0  1  0  0  0
   12.5830  -15.1630    0.0000 C   0  0  2  0  0  0
   12.3230  -16.3220    0.0000 O   0  0
   13.3400  -15.6000    0.0000 O   0  0
   13.4260  -14.1010    0.0000 C   0  0
   14.2470  -14.3450    0.0000 O   0  0
   10.4410  -15.6760    0.0000 N   0  0
   10.2520  -16.4890    0.0000 C   0  0
   10.8280  -17.1360    0.0000 O   0  0
    9.5100  -16.9300    0.0000 C   0  0
   16.8860   -9.3990    0.0000 C   0  0
   17.5860   -8.9580    0.0000 C   0  0
   18.2860   -9.4110    0.0000 C   0  0
   19.0100   -8.9520    0.0000 C   0  0
   19.7520   -9.3740    0.0000 C   0  0
   20.5190   -8.9820    0.0000 C   0  0
   21.2220   -9.4330    0.0000 C   0  0
   20.8550    0.7130    0.0000 C   0  0
   21.9040   -8.9110    0.0000 C   0  0
   22.5720   -9.4430    0.0000 C   0  0
   23.2620   -8.9340    0.0000 C   0  0
   23.9630   -9.3920    0.0000 C   0  0
   24.6830   -8.9220    0.0000 C   0  0
   25.3890   -9.4030    0.0000 C   0  0
   26.1430   -8.9870    0.0000 C   0  0
   26.8780   -9.3740    0.0000 C   0  0
   27.6550   -9.0050    0.0000 C   0  0
   28.4100   -9.3430    0.0000 C   0  0
   29.1510   -8.9720    0.0000 C   0  0
   29.8390   -9.4270    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  6
  2  4  1  0
  2 23  1  1
  3  5  1  0
  4  6  1  0
  4 19  1  6
  5  6  1  0
  5 21  1  6
  6 18  1  1
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/20:0)

> <Source_Id>
HMDB04940

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O)[
C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13147

> <Molecular_Formula>
C69H125N3O26

> <H_Count>
125

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1411.855137

$$$$

  SciTegic01210910592D

100103  0  0  1  0            999 V2000
   14.4420   -8.7920    0.0000 C   0  0  1  0  0  0
   13.7270   -9.2040    0.0000 C   0  0  1  0  0  0
   14.4420   -7.9670    0.0000 O   0  0
   13.0130   -8.7910    0.0000 C   0  0  2  0  0  0
   13.7280   -7.5540    0.0000 C   0  0  1  0  0  0
   13.0130   -7.9660    0.0000 C   0  0  1  0  0  0
   11.5840   -7.9640    0.0000 C   0  0  1  0  0  0
   10.8700   -7.5510    0.0000 C   0  0  1  0  0  0
   11.5840   -8.7890    0.0000 O   0  0
   10.3810   -7.9030    0.0000 C   0  0  2  0  0  0
   10.8690   -9.2010    0.0000 C   0  0  1  0  0  0
   10.1550   -8.7880    0.0000 C   0  0  2  0  0  0
    9.4830   -7.5560    0.0000 O   0  0
    9.4020   -9.1680    0.0000 O   0  0
   11.3010   -9.9470    0.0000 C   0  0
   11.7960  -10.6310    0.0000 O   0  0
   10.7080   -6.6200    0.0000 O   0  0
   12.3060   -7.5350    0.0000 O   0  0
   12.5990   -9.5260    0.0000 O   0  0
   15.1690   -9.2060    0.0000 O   0  0
   13.8490   -6.7140    0.0000 C   0  0
   14.4620   -6.1520    0.0000 O   0  0
   13.7880  -10.0510    0.0000 O   0  0
   15.9000   -8.8170    0.0000 C   0  0
   16.6100   -9.2310    0.0000 C   0  0  1  0  0  0
   16.6470  -10.0550    0.0000 C   0  0  1  0  0  0
   17.3790  -10.4360    0.0000 C   0  0
   17.4150  -11.2600    0.0000 C   0  0
   18.1470  -11.6400    0.0000 C   0  0
   18.1840  -12.4650    0.0000 C   0  0
   18.9160  -12.8450    0.0000 C   0  0
   18.9530  -13.6690    0.0000 C   0  0
   19.6850  -14.0500    0.0000 C   0  0
   19.7210  -14.8740    0.0000 C   0  0
   20.4530  -15.2540    0.0000 C   0  0
   20.4900  -16.0780    0.0000 C   0  0
   21.2220  -16.4590    0.0000 C   0  0
   21.2590  -17.2830    0.0000 C   0  0
   21.9910  -17.6630    0.0000 C   0  0
   22.0270  -18.4880    0.0000 C   0  0
   15.9510  -10.4990    0.0000 O   0  0
   17.3070   -8.7860    0.0000 N   0  0
   18.0130   -9.2200    0.0000 C   0  0
   18.0230  -10.0450    0.0000 O   0  0
    9.4420   -6.7250    0.0000 C   0  0  2  0  0  0
    8.6180   -6.6960    0.0000 C   0  0
    9.8800   -6.0260    0.0000 O   0  0
    8.2310   -5.9670    0.0000 C   0  0  1  0  0  0
    9.4930   -5.2970    0.0000 C   0  0
    8.6680   -5.2680    0.0000 C   0  0  2  0  0  0
    7.3680   -5.8800    0.0000 O   0  0
    8.5400   -4.3760    0.0000 N   0  0
    8.9350   -3.6180    0.0000 C   0  0
    9.8640   -3.3880    0.0000 O   0  0
    8.2610   -3.0380    0.0000 C   0  0
   10.1960   -7.1840    0.0000 C   0  0
    9.7950   -8.0240    0.0000 O   0  0
   11.1550   -6.9610    0.0000 O   0  0
   10.1320   -4.6730    0.0000 C   0  0  1  0  0  0
    9.6610   -3.9580    0.0000 C   0  0  1  0  0  0
    9.3920   -3.0440    0.0000 C   0  0
    8.5910   -2.8490    0.0000 O   0  0
    9.0920   -4.5550    0.0000 O   0  0
   11.0150   -4.6360    0.0000 O   0  0
    9.4390  -10.0250    0.0000 C   0  0  1  0  0  0
    8.7240  -10.4370    0.0000 C   0  0  1  0  0  0
   10.1530  -10.4380    0.0000 O   0  0
    8.7240  -11.2620    0.0000 C   0  0  2  0  0  0
   10.1530  -11.2630    0.0000 C   0  0  1  0  0  0
    9.4380  -11.6750    0.0000 C   0  0  2  0  0  0
    8.2280  -11.9940    0.0000 O   0  0
    9.4370  -12.5470    0.0000 O   0  0
   10.8100  -11.8510    0.0000 C   0  0
   10.9810  -12.6950    0.0000 O   0  0
    7.9250  -10.0810    0.0000 N   0  0
    7.1220  -10.3280    0.0000 C   0  0
    6.9190  -11.1650    0.0000 O   0  0
    6.3790   -9.8900    0.0000 C   0  0
   18.7500   -8.7830    0.0000 C   0  0
   19.4500   -9.2200    0.0000 C   0  0
   20.1470   -8.7730    0.0000 C   0  0
   20.8720   -9.2300    0.0000 C   0  0
   21.6190   -8.8090    0.0000 C   0  0
   22.3870   -9.1960    0.0000 C   0  0
   23.0840   -8.7520    0.0000 C   0  0
   22.7600  -18.8680    0.0000 C   0  0
   23.7630   -9.2720    0.0000 C   0  0
   24.4350   -8.7390    0.0000 C   0  0
   25.1230   -9.2460    0.0000 C   0  0
   25.8200   -8.7980    0.0000 C   0  0
   26.5400   -9.2610    0.0000 C   0  0
   27.2460   -8.7800    0.0000 C   0  0
   27.9990   -9.1990    0.0000 C   0  0
   28.7260   -8.7990    0.0000 C   0  0
   29.4850   -9.1960    0.0000 C   0  0
   30.2190   -8.8140    0.0000 C   0  0
   30.9280   -9.2420    0.0000 C   0  0
   31.6680   -8.8100    0.0000 C   0  0
   32.4300   -9.2060    0.0000 C   0  0
   33.1260   -8.7630    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/22:0)

> <Source_Id>
HMDB04941

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O
)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13148

> <Molecular_Formula>
C71H129N3O26

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1439.886437

$$$$

  SciTegic01210910592D

102105  0  0  1  0            999 V2000
   13.2650   -8.6140    0.0000 C   0  0  1  0  0  0
   13.2800   -9.4390    0.0000 C   0  0  1  0  0  0
   12.5430   -8.2140    0.0000 O   0  0
   12.5720   -9.8640    0.0000 C   0  0  2  0  0  0
   11.8360   -8.6400    0.0000 C   0  0  1  0  0  0
   11.8510   -9.4640    0.0000 C   0  0  1  0  0  0
   11.1580  -10.7140    0.0000 C   0  0  1  0  0  0
   10.4510  -11.1400    0.0000 C   0  0  1  0  0  0
   11.8800  -11.1140    0.0000 O   0  0
   10.5220  -11.7380    0.0000 C   0  0  2  0  0  0
   11.8950  -11.9390    0.0000 C   0  0  1  0  0  0
   11.1880  -12.3640    0.0000 C   0  0  2  0  0  0
    9.7990  -12.3720    0.0000 O   0  0
   11.1540  -13.2070    0.0000 O   0  0
   12.7470  -11.9200    0.0000 C   0  0
   13.5820  -11.8240    0.0000 O   0  0
    9.5540  -10.8320    0.0000 O   0  0
   11.1320   -9.8740    0.0000 O   0  0
   13.0180  -10.5950    0.0000 O   0  0
   13.9330   -8.1060    0.0000 O   0  0
   11.1660   -8.1180    0.0000 C   0  0
   10.9530   -7.3150    0.0000 O   0  0
   14.0180   -9.8560    0.0000 O   0  0
   14.7020   -8.4180    0.0000 C   0  0
   15.4590   -8.0950    0.0000 C   0  0  1  0  0  0
   15.5350   -7.2740    0.0000 C   0  0  1  0  0  0
   16.2840   -6.9280    0.0000 C   0  0
   16.3600   -6.1070    0.0000 C   0  0
   17.1090   -5.7620    0.0000 C   0  0
   17.1850   -4.9400    0.0000 C   0  0
   16.5120   -4.4640    0.0000 C   0  0
   16.5870   -3.6420    0.0000 C   0  0
   15.9140   -3.1660    0.0000 C   0  0
   15.9900   -2.3440    0.0000 C   0  0
   15.3160   -1.8680    0.0000 C   0  0
   15.3920   -1.0470    0.0000 C   0  0
   14.7180   -0.5700    0.0000 C   0  0
   14.7940    0.2510    0.0000 C   0  0
   14.1200    0.7280    0.0000 C   0  0
   14.1960    1.5490    0.0000 C   0  0
   14.8610   -6.7970    0.0000 O   0  0
   16.1340   -8.5720    0.0000 N   0  0
   16.8320   -8.1260    0.0000 C   0  0
   16.8280   -7.3010    0.0000 O   0  0
    9.0370  -11.9900    0.0000 C   0  0  2  0  0  0
    8.6120  -12.6970    0.0000 C   0  0
    8.6370  -11.2680    0.0000 O   0  0
    7.7880  -12.6830    0.0000 C   0  0  1  0  0  0
    7.8120  -11.2540    0.0000 C   0  0
    7.3880  -11.9610    0.0000 C   0  0  2  0  0  0
    7.2910  -13.3880    0.0000 O   0  0
    6.5500  -11.6420    0.0000 N   0  0
    6.0810  -10.9130    0.0000 C   0  0
    6.3000   -9.9880    0.0000 O   0  0
    5.2550  -11.2340    0.0000 C   0  0
    9.8050  -11.5530    0.0000 C   0  0
   10.3500  -12.3100    0.0000 O   0  0
   10.0620  -10.6080    0.0000 O   0  0
    7.5670  -10.4040    0.0000 C   0  0  1  0  0  0
    6.7080  -10.4480    0.0000 C   0  0  1  0  0  0
    5.7820  -10.2740    0.0000 C   0  0
    5.2450  -10.9000    0.0000 O   0  0
    6.9820  -11.2260    0.0000 O   0  0
    7.9650   -9.6080    0.0000 O   0  0
   11.9240  -13.5890    0.0000 C   0  0  1  0  0  0
   11.9380  -14.4140    0.0000 C   0  0  1  0  0  0
   12.6310  -13.1640    0.0000 O   0  0
   12.6600  -14.8140    0.0000 C   0  0  2  0  0  0
   13.3530  -13.5640    0.0000 C   0  0  1  0  0  0
   13.3670  -14.3880    0.0000 C   0  0  2  0  0  0
   13.0820  -15.5970    0.0000 O   0  0
   14.1250  -14.8080    0.0000 O   0  0
   14.1890  -13.2900    0.0000 C   0  0
   15.0190  -13.5290    0.0000 O   0  0
   11.2480  -14.9550    0.0000 N   0  0
   11.0550  -15.7690    0.0000 C   0  0
   11.6840  -16.3580    0.0000 O   0  0
   10.3060  -16.2060    0.0000 C   0  0
   17.5790   -8.5510    0.0000 C   0  0
   18.2690   -8.1040    0.0000 C   0  0
   18.9680   -8.5360    0.0000 C   0  0
   19.6870   -8.0690    0.0000 C   0  0
   20.4470   -8.4680    0.0000 C   0  0
   21.2120   -8.0830    0.0000 C   0  0
   21.9130   -8.5080    0.0000 C   0  0
   22.5810   -7.9730    0.0000 C   0  0
   23.2670   -8.4930    0.0000 C   0  0
   23.9630   -7.9980    0.0000 C   0  0
   24.6990   -8.3600    0.0000 C   0  0
   25.4680   -7.9800    0.0000 C   0  0
   26.2060   -8.4180    0.0000 C   0  0
   13.5220    2.0260    0.0000 C   0  0
   26.9260   -8.0150    0.0000 C   0  0
   26.9360   -7.1900    0.0000 C   0  0
   26.2270   -6.7680    0.0000 C   0  0
   25.5070   -7.1720    0.0000 C   0  0
   24.7980   -6.7500    0.0000 C   0  0
   24.0780   -7.1540    0.0000 C   0  0
   23.3690   -6.7330    0.0000 C   0  0
   22.6500   -7.1360    0.0000 C   0  0
   21.9400   -6.7150    0.0000 C   0  0
   21.2210   -7.1180    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 92  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/24:1(15Z))

> <Source_Id>
HMDB04942

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O)
[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13149

> <Molecular_Formula>
C73H131N3O26

> <H_Count>
131

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1465.902087

$$$$

  SciTegic01210910592D

104107  0  0  1  0            999 V2000
   13.3660   -8.9460    0.0000 C   0  0  1  0  0  0
   13.3810   -9.7710    0.0000 C   0  0  1  0  0  0
   12.6450   -8.5470    0.0000 O   0  0
   12.6740  -10.1960    0.0000 C   0  0  2  0  0  0
   11.9380   -8.9720    0.0000 C   0  0  1  0  0  0
   11.9520   -9.7970    0.0000 C   0  0  1  0  0  0
   11.2600  -11.0470    0.0000 C   0  0  1  0  0  0
   10.5530  -11.4720    0.0000 C   0  0  1  0  0  0
   11.9820  -11.4460    0.0000 O   0  0
   10.6240  -12.0700    0.0000 C   0  0  2  0  0  0
   11.9960  -12.2710    0.0000 C   0  0  1  0  0  0
   11.2890  -12.6960    0.0000 C   0  0  2  0  0  0
    9.8940  -12.6650    0.0000 O   0  0
   11.2590  -13.5370    0.0000 O   0  0
   12.8640  -12.2290    0.0000 C   0  0
   13.7050  -12.1610    0.0000 O   0  0
    9.6440  -11.2020    0.0000 O   0  0
   11.2320  -10.2070    0.0000 O   0  0
   13.1440  -10.8850    0.0000 O   0  0
   14.0150   -8.4140    0.0000 O   0  0
   11.2930   -8.4160    0.0000 C   0  0
   11.0090   -7.6320    0.0000 O   0  0
   14.1360  -10.1540    0.0000 O   0  0
   14.8010   -8.6760    0.0000 C   0  0
   15.5790   -8.4030    0.0000 C   0  0  1  0  0  0
   15.6840   -7.5850    0.0000 C   0  0  1  0  0  0
   16.4450   -7.2670    0.0000 C   0  0
   16.5500   -6.4490    0.0000 C   0  0
   17.3120   -6.1310    0.0000 C   0  0
   17.4170   -5.3120    0.0000 C   0  0
   16.7610   -4.8120    0.0000 C   0  0
   16.8660   -3.9940    0.0000 C   0  0
   16.2100   -3.4940    0.0000 C   0  0
   16.3150   -2.6750    0.0000 C   0  0
   15.6590   -2.1750    0.0000 C   0  0
   15.7650   -1.3570    0.0000 C   0  0
   15.1090   -0.8560    0.0000 C   0  0
   15.2140   -0.0380    0.0000 C   0  0
   14.5580    0.4620    0.0000 C   0  0
   14.6630    1.2800    0.0000 C   0  0
   15.0280   -7.0850    0.0000 O   0  0
   16.2370   -8.9050    0.0000 N   0  0
   16.9370   -8.4640    0.0000 C   0  0
   16.9260   -7.6400    0.0000 O   0  0
    9.1390  -12.3220    0.0000 C   0  0  2  0  0  0
    8.7140  -13.0290    0.0000 C   0  0
    8.7380  -11.6000    0.0000 O   0  0
    7.8890  -13.0150    0.0000 C   0  0  1  0  0  0
    7.9140  -11.5860    0.0000 C   0  0
    7.4890  -12.2940    0.0000 C   0  0  2  0  0  0
    7.3710  -13.7090    0.0000 O   0  0
    6.6690  -11.9520    0.0000 N   0  0
    6.1960  -11.2330    0.0000 C   0  0
    6.2880  -10.2900    0.0000 O   0  0
    5.3840  -11.5900    0.0000 C   0  0
    9.8990  -11.8790    0.0000 C   0  0
   10.4370  -12.6460    0.0000 O   0  0
   10.1340  -10.9260    0.0000 O   0  0
    7.6770  -10.7180    0.0000 C   0  0  1  0  0  0
    6.8010  -10.7150    0.0000 C   0  0  1  0  0  0
    5.8640  -10.6960    0.0000 C   0  0
    5.4660   -9.9740    0.0000 O   0  0
    7.1990  -11.4380    0.0000 O   0  0
    8.0660   -9.9270    0.0000 O   0  0
   12.0250  -13.9210    0.0000 C   0  0  1  0  0  0
   12.0400  -14.7460    0.0000 C   0  0  1  0  0  0
   12.7320  -13.4960    0.0000 O   0  0
   12.7620  -15.1460    0.0000 C   0  0  2  0  0  0
   13.4540  -13.8960    0.0000 C   0  0  1  0  0  0
   13.4690  -14.7200    0.0000 C   0  0  2  0  0  0
   13.2030  -15.9060    0.0000 O   0  0
   14.2310  -15.1430    0.0000 O   0  0
   14.3130  -13.6910    0.0000 C   0  0
   15.1660  -13.8480    0.0000 O   0  0
   11.3730  -15.3320    0.0000 N   0  0
   11.1100  -16.1330    0.0000 C   0  0
   11.7490  -16.7190    0.0000 O   0  0
   10.3490  -16.5540    0.0000 C   0  0
   17.6860   -8.8840    0.0000 C   0  0
   18.3760   -8.4340    0.0000 C   0  0
   19.0760   -8.8710    0.0000 C   0  0
   19.7950   -8.4010    0.0000 C   0  0
   20.5630   -8.7850    0.0000 C   0  0
   21.3450   -8.4270    0.0000 C   0  0
   22.0490   -8.8530    0.0000 C   0  0
   14.0070    1.7810    0.0000 C   0  0
   22.6960   -8.2930    0.0000 C   0  0
   23.3560   -8.8460    0.0000 C   0  0
   24.0200   -8.3060    0.0000 C   0  0
   24.7320   -8.7260    0.0000 C   0  0
   25.4760   -8.2960    0.0000 C   0  0
   26.2520   -8.6640    0.0000 C   0  0
   27.0700   -8.3830    0.0000 C   0  0
   27.8430   -8.6760    0.0000 C   0  0
   28.4820   -8.1540    0.0000 C   0  0
   28.3490   -7.3400    0.0000 C   0  0
   27.5780   -7.0480    0.0000 C   0  0
   26.9390   -7.5690    0.0000 C   0  0
   26.1680   -7.2770    0.0000 C   0  0
   25.5290   -7.7990    0.0000 C   0  0
   24.7570   -7.5060    0.0000 C   0  0
   24.1180   -8.0280    0.0000 C   0  0
   23.3470   -7.7360    0.0000 C   0  0
   23.2140   -6.9220    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/26:1(17Z))

> <Source_Id>
HMDB04943

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O)O)
[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13150

> <Molecular_Formula>
C75H135N3O26

> <H_Count>
135

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
75

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1493.933387

$$$$

  SciTegic01210910592D

104107  0  0  1  0            999 V2000
   15.4930   -9.3110    0.0000 C   0  0  1  0  0  0
   14.7780   -9.7230    0.0000 C   0  0  1  0  0  0
   15.4930   -8.4860    0.0000 O   0  0
   14.0640   -9.3110    0.0000 C   0  0  2  0  0  0
   14.7780   -8.0730    0.0000 C   0  0  1  0  0  0
   14.0640   -8.4860    0.0000 C   0  0  1  0  0  0
   12.6350   -8.4860    0.0000 C   0  0  1  0  0  0
   11.9200   -8.0730    0.0000 C   0  0  1  0  0  0
   12.6350   -9.3100    0.0000 O   0  0
   11.4310   -8.4250    0.0000 C   0  0  2  0  0  0
   11.9200   -9.7230    0.0000 C   0  0  1  0  0  0
   11.2060   -9.3100    0.0000 C   0  0  2  0  0  0
   10.5590   -8.0820    0.0000 O   0  0
   10.4520   -9.6890    0.0000 O   0  0
   12.3270  -10.4770    0.0000 C   0  0
   12.8410  -11.1360    0.0000 O   0  0
   11.7820   -7.1640    0.0000 O   0  0
   13.3590   -8.0520    0.0000 O   0  0
   13.6380  -10.0470    0.0000 O   0  0
   16.2210   -9.7230    0.0000 O   0  0
   14.8940   -7.2340    0.0000 C   0  0
   15.5110   -6.6770    0.0000 O   0  0
   14.8380  -10.5650    0.0000 O   0  0
   16.9500   -9.3350    0.0000 C   0  0
   17.6610   -9.7480    0.0000 C   0  0  1  0  0  0
   17.6960  -10.5720    0.0000 C   0  0  1  0  0  0
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   19.1920  -12.1610    0.0000 C   0  0
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   19.9580  -13.3670    0.0000 C   0  0
   19.9920  -14.1920    0.0000 C   0  0
   20.7230  -14.5740    0.0000 C   0  0
   20.7580  -15.3980    0.0000 C   0  0
   21.4890  -15.7810    0.0000 C   0  0
   21.5230  -16.6050    0.0000 C   0  0
   22.2540  -16.9870    0.0000 C   0  0
   22.2890  -17.8120    0.0000 C   0  0
   23.0200  -18.1940    0.0000 C   0  0
   23.0540  -19.0180    0.0000 C   0  0
   16.9990  -11.0140    0.0000 O   0  0
   18.3580   -9.3050    0.0000 N   0  0
   19.0640   -9.7360    0.0000 C   0  0
   19.0700  -10.5610    0.0000 O   0  0
   10.4920   -7.2480    0.0000 C   0  0  2  0  0  0
    9.6670   -7.2190    0.0000 C   0  0
   10.9290   -6.5480    0.0000 O   0  0
    9.2800   -6.4900    0.0000 C   0  0  1  0  0  0
   10.5420   -5.8200    0.0000 C   0  0
    9.7170   -5.7910    0.0000 C   0  0  2  0  0  0
    8.4260   -6.4050    0.0000 O   0  0
    9.5670   -4.9080    0.0000 N   0  0
    9.9930   -4.1440    0.0000 C   0  0
   10.9160   -3.9270    0.0000 O   0  0
    9.3220   -3.5760    0.0000 C   0  0
   11.2380   -7.7240    0.0000 C   0  0
   10.7970   -8.5730    0.0000 O   0  0
   12.2140   -7.5060    0.0000 O   0  0
   11.1630   -5.1910    0.0000 C   0  0  1  0  0  0
   10.6800   -4.4730    0.0000 C   0  0  1  0  0  0
   10.4760   -3.5530    0.0000 C   0  0
    9.6890   -3.3050    0.0000 O   0  0
   10.0720   -5.0300    0.0000 O   0  0
   12.0290   -5.1570    0.0000 O   0  0
   10.4910  -10.5480    0.0000 C   0  0  1  0  0  0
    9.7770  -10.9600    0.0000 C   0  0  1  0  0  0
   11.2060  -10.9600    0.0000 O   0  0
    9.7760  -11.7850    0.0000 C   0  0  2  0  0  0
   11.2050  -11.7850    0.0000 C   0  0  1  0  0  0
   10.4910  -12.1980    0.0000 C   0  0  2  0  0  0
    9.2870  -12.5130    0.0000 O   0  0
   10.4910  -13.0600    0.0000 O   0  0
   11.8620  -12.3630    0.0000 C   0  0
   12.0300  -13.2080    0.0000 O   0  0
    8.9780  -10.5950    0.0000 N   0  0
    8.1800  -10.8520    0.0000 C   0  0
    7.9700  -11.6920    0.0000 O   0  0
    7.4340  -10.4150    0.0000 C   0  0
   19.8030   -9.3020    0.0000 C   0  0
   20.5020   -9.7310    0.0000 C   0  0
   21.1960   -9.2920    0.0000 C   0  0
   21.9220   -9.7440    0.0000 C   0  0
   22.6710   -9.3250    0.0000 C   0  0
   23.4380   -9.7070    0.0000 C   0  0
   24.1320   -9.2710    0.0000 C   0  0
   23.7850  -19.4000    0.0000 C   0  0
   24.8130   -9.7820    0.0000 C   0  0
   25.4880   -9.2560    0.0000 C   0  0
   26.1770   -9.7540    0.0000 C   0  0
   26.8700   -9.3140    0.0000 C   0  0
   27.5900   -9.7700    0.0000 C   0  0
   28.2990   -9.2930    0.0000 C   0  0
   29.0510   -9.7080    0.0000 C   0  0
   29.7720   -9.3100    0.0000 C   0  0
   30.5290   -9.7050    0.0000 C   0  0
   31.2530   -9.3130    0.0000 C   0  0
   31.9160   -9.7970    0.0000 C   0  0
   32.6010   -9.2830    0.0000 C   0  0
   33.3510   -9.7060    0.0000 C   0  0
   34.0900   -9.3390    0.0000 C   0  0
   34.8440   -9.6740    0.0000 C   0  0
   35.6090   -9.3540    0.0000 C   0  0
   36.3500   -9.7230    0.0000 C   0  0
   37.0380   -9.2680    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/26:0)

> <Source_Id>
HMDB04944

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(
=O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13151

> <Molecular_Formula>
C75H137N3O26

> <H_Count>
137

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
75

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1495.949037

$$$$

  SciTegic01210910592D

102105  0  0  1  0            999 V2000
   14.9590   -9.0370    0.0000 C   0  0  1  0  0  0
   14.2440   -9.4490    0.0000 C   0  0  1  0  0  0
   14.9600   -8.2120    0.0000 O   0  0
   13.5300   -9.0360    0.0000 C   0  0  2  0  0  0
   14.2450   -7.7990    0.0000 C   0  0  1  0  0  0
   13.5310   -8.2110    0.0000 C   0  0  1  0  0  0
   12.1020   -8.2110    0.0000 C   0  0  1  0  0  0
   11.3870   -7.7980    0.0000 C   0  0  1  0  0  0
   12.1010   -9.0360    0.0000 O   0  0
   10.8980   -8.1500    0.0000 C   0  0  2  0  0  0
   11.3870   -9.4480    0.0000 C   0  0  1  0  0  0
   10.6720   -9.0350    0.0000 C   0  0  2  0  0  0
   10.0030   -7.7930    0.0000 O   0  0
    9.9070   -9.4120    0.0000 O   0  0
   11.7760  -10.2080    0.0000 C   0  0
   12.3020  -10.8620    0.0000 O   0  0
   11.2420   -6.8850    0.0000 O   0  0
   12.8240   -7.7740    0.0000 O   0  0
   13.0800   -9.7580    0.0000 O   0  0
   15.6860   -9.4540    0.0000 O   0  0
   14.3480   -6.9550    0.0000 C   0  0
   14.9810   -6.4150    0.0000 O   0  0
   14.2970  -10.2980    0.0000 O   0  0
   16.4140   -9.0570    0.0000 C   0  0
   17.1260   -9.4740    0.0000 C   0  0  1  0  0  0
   17.1600  -10.2980    0.0000 C   0  0  1  0  0  0
   17.8910  -10.6800    0.0000 C   0  0
   17.9260  -11.5050    0.0000 C   0  0
   18.6570  -11.8870    0.0000 C   0  0
   18.6910  -12.7110    0.0000 C   0  0
   19.4220  -13.0940    0.0000 C   0  0
   19.4570  -13.9180    0.0000 C   0  0
   20.1880  -14.3000    0.0000 C   0  0
   20.2220  -15.1250    0.0000 C   0  0
   20.9530  -15.5070    0.0000 C   0  0
   20.9880  -16.3310    0.0000 C   0  0
   21.7190  -16.7140    0.0000 C   0  0
   21.7530  -17.5380    0.0000 C   0  0
   22.4840  -17.9200    0.0000 C   0  0
   22.5190  -18.7440    0.0000 C   0  0
   16.4630  -10.7400    0.0000 O   0  0
   17.8240   -9.0310    0.0000 N   0  0
   18.5290   -9.4650    0.0000 C   0  0
   18.5390  -10.2900    0.0000 O   0  0
    9.9590   -6.9720    0.0000 C   0  0  2  0  0  0
    9.1340   -6.9430    0.0000 C   0  0
   10.3960   -6.2730    0.0000 O   0  0
    8.7470   -6.2140    0.0000 C   0  0  1  0  0  0
   10.0090   -5.5440    0.0000 C   0  0
    9.1850   -5.5150    0.0000 C   0  0  2  0  0  0
    7.8840   -6.1340    0.0000 O   0  0
    9.0270   -4.6380    0.0000 N   0  0
    9.4480   -3.8820    0.0000 C   0  0
   10.3880   -3.6880    0.0000 O   0  0
    8.7870   -3.2930    0.0000 C   0  0
   10.7240   -7.4630    0.0000 C   0  0
   10.2600   -8.2930    0.0000 O   0  0
   11.7010   -7.2560    0.0000 O   0  0
   10.6300   -4.9010    0.0000 C   0  0  1  0  0  0
   10.1380   -4.2070    0.0000 C   0  0  1  0  0  0
    9.9710   -3.2770    0.0000 C   0  0
    9.1950   -2.9970    0.0000 O   0  0
    9.5070   -4.7390    0.0000 O   0  0
   11.5080   -4.8820    0.0000 O   0  0
    9.9570  -10.2720    0.0000 C   0  0  1  0  0  0
    9.2430  -10.6840    0.0000 C   0  0  1  0  0  0
   10.6720  -10.6850    0.0000 O   0  0
    9.2420  -11.5090    0.0000 C   0  0  2  0  0  0
   10.6710  -11.5100    0.0000 C   0  0  1  0  0  0
    9.9560  -11.9220    0.0000 C   0  0  2  0  0  0
    8.7180  -12.2320    0.0000 O   0  0
    9.9560  -12.7940    0.0000 O   0  0
   11.3520  -12.0760    0.0000 C   0  0
   11.4870  -12.9300    0.0000 O   0  0
    8.4510  -10.2980    0.0000 N   0  0
    7.6560  -10.5880    0.0000 C   0  0
    7.4660  -11.4330    0.0000 O   0  0
    6.9100  -10.1480    0.0000 C   0  0
   19.2660   -9.0260    0.0000 C   0  0
   19.9680   -9.4630    0.0000 C   0  0
   20.6630   -9.0180    0.0000 C   0  0
   21.3880   -9.4740    0.0000 C   0  0
   22.1330   -9.0480    0.0000 C   0  0
   22.8960   -9.4420    0.0000 C   0  0
   23.5910   -9.0000    0.0000 C   0  0
   23.2500  -19.1270    0.0000 C   0  0
   24.2760   -9.5100    0.0000 C   0  0
   24.9550   -8.9860    0.0000 C   0  0
   25.6480   -9.4850    0.0000 C   0  0
   26.3420   -9.0380    0.0000 C   0  0
   27.0630   -9.4990    0.0000 C   0  0
   27.7710   -9.0220    0.0000 C   0  0
   28.5190   -9.4440    0.0000 C   0  0
   29.2380   -9.0360    0.0000 C   0  0
   29.9930   -9.4440    0.0000 C   0  0
   30.7200   -9.0400    0.0000 C   0  0
   31.3920   -9.5200    0.0000 C   0  0
   32.0920   -9.0280    0.0000 C   0  0
   32.8660   -9.4050    0.0000 C   0  0
   33.6320   -9.0850    0.0000 C   0  0
   34.3700   -9.4540    0.0000 C   0  0
   35.0590   -9.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  6
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/24:0)

> <Source_Id>
HMDB04945

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=O
)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13152

> <Molecular_Formula>
C73H133N3O26

> <H_Count>
133

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1467.917737

$$$$

  SciTegic01210910592D

103106  0  0  1  0            999 V2000
   12.2720   -9.2450    0.0000 C   0  0  1  0  0  0
   12.2790  -10.0700    0.0000 C   0  0  1  0  0  0
   11.5540   -8.8390    0.0000 O   0  0
   11.5680  -10.4890    0.0000 C   0  0  2  0  0  0
   10.8440   -9.2570    0.0000 C   0  0  1  0  0  0
   10.8500  -10.0820    0.0000 C   0  0  1  0  0  0
   10.1460  -11.3250    0.0000 C   0  0  1  0  0  0
    9.4350  -11.7440    0.0000 C   0  0  1  0  0  0
   10.8640  -11.7320    0.0000 O   0  0
    9.5000  -12.3430    0.0000 C   0  0  2  0  0  0
   10.8700  -12.5570    0.0000 C   0  0  1  0  0  0
   10.1600  -12.9750    0.0000 C   0  0  2  0  0  0
    8.7500  -12.8510    0.0000 O   0  0
   10.1250  -13.8140    0.0000 O   0  0
   11.7420  -12.5200    0.0000 C   0  0
   12.5840  -12.4300    0.0000 O   0  0
    8.5360  -11.3900    0.0000 O   0  0
   10.1290  -10.4880    0.0000 O   0  0
   12.0450  -11.1680    0.0000 O   0  0
   12.9500   -8.7520    0.0000 O   0  0
   10.1780   -8.7340    0.0000 C   0  0
    9.9810   -7.9270    0.0000 O   0  0
   12.9970  -10.5250    0.0000 O   0  0
   13.7120   -9.0770    0.0000 C   0  0
   14.4690   -8.7540    0.0000 C   0  0  1  0  0  0
   14.5430   -7.9320    0.0000 C   0  0  1  0  0  0
   15.2910   -7.5850    0.0000 C   0  0
   15.3650   -6.7630    0.0000 C   0  0
   16.1140   -6.4170    0.0000 C   0  0
   16.7880   -6.8920    0.0000 C   0  0
   17.5370   -6.5450    0.0000 C   0  0
   18.2120   -7.0200    0.0000 C   0  0
   18.9600   -6.6730    0.0000 C   0  0
   19.6350   -7.1480    0.0000 C   0  0
   20.3830   -6.8010    0.0000 C   0  0
   21.0580   -7.2760    0.0000 C   0  0
   21.8070   -6.9290    0.0000 C   0  0
   22.4810   -7.4040    0.0000 C   0  0
   23.2300   -7.0570    0.0000 C   0  0
   23.9040   -7.5320    0.0000 C   0  0
   13.8680   -7.4570    0.0000 O   0  0
   15.1440   -9.2290    0.0000 N   0  0
   15.8430   -8.7880    0.0000 C   0  0
   15.8510   -7.9630    0.0000 O   0  0
    8.0130  -12.5800    0.0000 C   0  0  2  0  0  0
    7.5810  -13.2840    0.0000 C   0  0
    7.6200  -11.8550    0.0000 O   0  0
    6.7570  -13.2620    0.0000 C   0  0  1  0  0  0
    6.7950  -11.8330    0.0000 C   0  0
    6.3630  -12.5360    0.0000 C   0  0  2  0  0  0
    6.2540  -13.9710    0.0000 O   0  0
    5.5340  -12.1930    0.0000 N   0  0
    5.0330  -11.4860    0.0000 C   0  0
    5.2930  -10.5640    0.0000 O   0  0
    4.2040  -11.7890    0.0000 C   0  0
    8.7970  -12.1360    0.0000 C   0  0
    9.2540  -12.9800    0.0000 O   0  0
    9.0800  -11.2200    0.0000 O   0  0
    6.5710  -10.9640    0.0000 C   0  0  1  0  0  0
    5.7090  -11.0020    0.0000 C   0  0  1  0  0  0
    4.7830  -10.8130    0.0000 C   0  0
    4.2360  -11.4310    0.0000 O   0  0
    5.9700  -11.7850    0.0000 O   0  0
    6.9730  -10.1870    0.0000 O   0  0
   10.8840  -14.2070    0.0000 C   0  0  1  0  0  0
   10.8910  -15.0320    0.0000 C   0  0  1  0  0  0
   11.5950  -13.7890    0.0000 O   0  0
   11.6090  -15.4390    0.0000 C   0  0  2  0  0  0
   12.3130  -14.1950    0.0000 C   0  0  1  0  0  0
   12.3200  -15.0200    0.0000 C   0  0  2  0  0  0
   12.0680  -16.1840    0.0000 O   0  0
   13.0810  -15.4520    0.0000 O   0  0
   13.1450  -13.9270    0.0000 C   0  0
   13.9720  -14.1770    0.0000 O   0  0
   10.1900  -15.5560    0.0000 N   0  0
    9.9940  -16.3710    0.0000 C   0  0
   10.5790  -17.0050    0.0000 O   0  0
    9.2540  -16.8120    0.0000 C   0  0
   16.5820   -9.2250    0.0000 C   0  0
   17.2790   -8.7780    0.0000 C   0  0
   17.9760   -9.2240    0.0000 C   0  0
   18.6970   -8.7580    0.0000 C   0  0
   19.4490   -9.1760    0.0000 C   0  0
   20.2150   -8.7810    0.0000 C   0  0
   20.9160   -9.2230    0.0000 C   0  0
   24.6530   -7.1850    0.0000 C   0  0
   21.5910   -8.6930    0.0000 C   0  0
   22.2660   -9.2260    0.0000 C   0  0
   22.9500   -8.7100    0.0000 C   0  0
   23.6490   -9.1580    0.0000 C   0  0
   24.3660   -8.6830    0.0000 C   0  0
   25.0770   -9.1640    0.0000 C   0  0
   25.8240   -8.7380    0.0000 C   0  0
   26.5500   -9.1360    0.0000 C   0  0
   27.3070   -8.7250    0.0000 C   0  0
   28.0380   -9.1220    0.0000 C   0  0
   28.6960   -8.6250    0.0000 C   0  0
   29.3850   -9.1350    0.0000 C   0  0
   30.1400   -8.7200    0.0000 C   0  0
   30.9060   -9.0340    0.0000 C   0  0
   31.6730   -8.7170    0.0000 C   0  0
   32.4210   -9.0770    0.0000 C   0  0
   33.1020   -8.6120    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 20  1  1
  2  4  1  0
  2 23  1  6
  3  5  1  0
  4  6  1  0
  4 19  1  1
  5  6  1  0
  5 21  1  1
  6 18  1  6
  7  8  1  0
  7  9  1  0
  7 18  1  6
  8 10  1  0
  8 17  1  1
  9 11  1  0
 10 12  1  0
 10 13  1  6
 11 12  1  0
 11 15  1  6
 12 14  1  6
 45 13  1  6
 65 14  1  6
 15 16  1  0
 20 24  1  0
 21 22  1  0
 25 24  1  1
 25 26  1  0
 25 42  1  0
 26 27  1  0
 26 41  1  6
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 86  1  0
 42 43  1  0
 43 44  2  0
 43 79  1  0
 45 46  1  0
 45 47  1  0
 45 56  1  1
 46 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  6
 49 50  1  0
 49 59  1  0
 50 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  0
 59 64  1  1
 60 61  1  0
 60 63  1  6
 61 62  1  0
 65 66  1  0
 65 67  1  0
 66 68  1  0
 66 75  1  1
 67 69  1  0
 68 70  1  0
 68 71  1  6
 69 70  1  0
 69 73  1  6
 70 72  1  6
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
M  END
> <Synonyms>
Ganglioside GM2 (d18:1/25:0)

> <Source_Id>
HMDB04946

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ganglioside GM2 (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@H](O)[C@H](O)CO)C(=
O)O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13153

> <Molecular_Formula>
C74H135N3O26

> <H_Count>
135

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
74

> <N_Count>
3

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1481.933387

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   19.4700   -4.7500    0.0000 O   0  0
   18.7560   -5.1620    0.0000 C   0  0
   18.7560   -5.9870    0.0000 C   0  0  1  0  0  0
   18.0410   -6.4000    0.0000 C   0  0  1  0  0  0
   17.3260   -5.9870    0.0000 C   0  0
   16.6120   -6.4000    0.0000 C   0  0
   15.8980   -5.9870    0.0000 C   0  0
   15.1830   -6.4000    0.0000 C   0  0
   14.4690   -5.9870    0.0000 C   0  0
   13.7540   -6.4000    0.0000 C   0  0
   13.0400   -5.9870    0.0000 C   0  0
   12.3250   -6.4000    0.0000 C   0  0
   11.6110   -5.9870    0.0000 C   0  0
   10.8960   -6.4000    0.0000 C   0  0
   10.1820   -5.9870    0.0000 C   0  0
    9.4670   -6.4000    0.0000 C   0  0
    8.7530   -5.9870    0.0000 C   0  0
    8.0380   -6.4000    0.0000 C   0  0
   18.0410   -7.2240    0.0000 O   0  0
   19.4700   -6.4000    0.0000 N   0  0
   20.1840   -5.9870    0.0000 C   0  0
   20.1840   -5.1620    0.0000 O   0  0
   20.8990   -6.4000    0.0000 C   0  0
   21.6130   -5.9870    0.0000 C   0  0
   22.3280   -6.4000    0.0000 C   0  0
   23.0420   -5.9870    0.0000 C   0  0
   23.7570   -6.4000    0.0000 C   0  0
   24.4710   -5.9870    0.0000 C   0  0
   25.1860   -6.4000    0.0000 C   0  0
    7.3240   -5.9870    0.0000 C   0  0
   25.9000   -5.9870    0.0000 C   0  0
   26.6150   -6.4000    0.0000 C   0  0
   27.3290   -5.9870    0.0000 C   0  0
   28.0440   -6.4000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
Ceramide (d18:1/12:0)
LMSP02010002

> <Source_Id>
HMDB04947
LMSP02010002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC

> <MMDid>
13154

> <Molecular_Formula>
C30H59NO3

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.449494

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   12.0940   -4.6320    0.0000 O   0  0
   12.0940   -5.4570    0.0000 C   0  0
   11.3800   -5.8690    0.0000 C   0  0  1  0  0  0
   11.3800   -6.6940    0.0000 C   0  0  1  0  0  0
   12.0940   -7.1070    0.0000 C   0  0
   12.8090   -6.6940    0.0000 C   0  0
   13.5230   -7.1070    0.0000 C   0  0
   14.2380   -6.6940    0.0000 C   0  0
   14.9520   -7.1070    0.0000 C   0  0
   15.6670   -6.6940    0.0000 C   0  0
   16.3810   -7.1070    0.0000 C   0  0
   17.0960   -6.6940    0.0000 C   0  0
   17.8100   -7.1070    0.0000 C   0  0
   18.5240   -6.6940    0.0000 C   0  0
   19.2390   -7.1070    0.0000 C   0  0
   19.9530   -6.6940    0.0000 C   0  0
   20.6680   -7.1070    0.0000 C   0  0
   21.3820   -6.6940    0.0000 C   0  0
   22.0970   -7.1070    0.0000 C   0  0
   10.6650   -5.4570    0.0000 N   0  0
   10.6650   -4.6320    0.0000 C   0  0
    9.9510   -4.2190    0.0000 C   0  0
    9.9510   -3.3940    0.0000 C   0  0
    9.2360   -2.9820    0.0000 C   0  0
    9.2360   -2.1570    0.0000 C   0  0
    8.5220   -1.7440    0.0000 C   0  0
    8.5220   -0.9190    0.0000 C   0  0
    7.8070   -0.5070    0.0000 C   0  0
    7.8070    0.3180    0.0000 C   0  0
    8.5220    0.7310    0.0000 C   0  0
    9.2360    0.3180    0.0000 C   0  0
    9.2360   -0.5070    0.0000 C   0  0
    9.9510   -0.9190    0.0000 C   0  0
    9.9510   -1.7440    0.0000 C   0  0
   10.6650   -2.1570    0.0000 C   0  0
   10.6650   -2.9820    0.0000 C   0  0
   11.3800   -3.3940    0.0000 C   0  0
   12.0940   -2.9820    0.0000 C   0  0
   11.3800   -4.2190    0.0000 O   0  0
   10.6650   -7.1070    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 40  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 21 39  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
Ceramide (d18:1/9Z-18:1)
LMSP02010003

> <Source_Id>
HMDB04948
LMSP02010003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13155

> <Molecular_Formula>
C36H69NO3

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.527744

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   22.1040   -5.6200    0.0000 O   0  0
   21.3890   -6.0320    0.0000 C   0  0
   21.3890   -6.8570    0.0000 C   0  0  1  0  0  0
   20.6750   -7.2700    0.0000 C   0  0  1  0  0  0
   19.9600   -6.8570    0.0000 C   0  0
   19.2460   -7.2700    0.0000 C   0  0
   18.5310   -6.8570    0.0000 C   0  0
   17.8170   -7.2700    0.0000 C   0  0
   17.1020   -6.8570    0.0000 C   0  0
   16.3880   -7.2700    0.0000 C   0  0
   15.6740   -6.8570    0.0000 C   0  0
   14.9590   -7.2700    0.0000 C   0  0
   14.2440   -6.8570    0.0000 C   0  0
   13.5300   -7.2700    0.0000 C   0  0
   12.8160   -6.8570    0.0000 C   0  0
   12.1010   -7.2700    0.0000 C   0  0
   11.3870   -6.8570    0.0000 C   0  0
   10.6720   -7.2700    0.0000 C   0  0
   20.6750   -8.0950    0.0000 O   0  0
   22.1040   -7.2700    0.0000 N   0  0
   22.8180   -6.8570    0.0000 C   0  0
   22.8180   -6.0320    0.0000 O   0  0
   23.5330   -7.2700    0.0000 C   0  0
   24.2470   -6.8570    0.0000 C   0  0
   24.9620   -7.2700    0.0000 C   0  0
   25.6760   -6.8570    0.0000 C   0  0
   26.3910   -7.2700    0.0000 C   0  0
   27.1050   -6.8570    0.0000 C   0  0
   27.8200   -7.2700    0.0000 C   0  0
    9.9580   -6.8570    0.0000 C   0  0
   28.5340   -6.8570    0.0000 C   0  0
   29.2480   -7.2700    0.0000 C   0  0
   29.9630   -6.8570    0.0000 C   0  0
   30.6770   -7.2700    0.0000 C   0  0
   31.3920   -6.8570    0.0000 C   0  0
   32.1060   -7.2700    0.0000 C   0  0
   32.8210   -6.8570    0.0000 C   0  0
   33.5350   -7.2700    0.0000 C   0  0
   34.2500   -6.8570    0.0000 C   0  0
   34.9640   -7.2700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
Ceramide (d18:1/18:0)
LMSP02010006

> <Source_Id>
HMDB04950
LMSP02010006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13156

> <Molecular_Formula>
C36H71NO3

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.543394

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   23.0680   -5.9250    0.0000 O   0  0
   22.3540   -6.3370    0.0000 C   0  0
   22.3540   -7.1620    0.0000 C   0  0  1  0  0  0
   21.6400   -7.5750    0.0000 C   0  0  1  0  0  0
   20.9250   -7.1620    0.0000 C   0  0
   20.2110   -7.5750    0.0000 C   0  0
   19.4960   -7.1620    0.0000 C   0  0
   18.7820   -7.5750    0.0000 C   0  0
   18.0670   -7.1620    0.0000 C   0  0
   17.3530   -7.5750    0.0000 C   0  0
   16.6380   -7.1620    0.0000 C   0  0
   15.9240   -7.5750    0.0000 C   0  0
   15.2090   -7.1620    0.0000 C   0  0
   14.4950   -7.5750    0.0000 C   0  0
   13.7800   -7.1620    0.0000 C   0  0
   13.0660   -7.5750    0.0000 C   0  0
   12.3510   -7.1620    0.0000 C   0  0
   11.6370   -7.5750    0.0000 C   0  0
   21.6400   -8.4000    0.0000 O   0  0
   23.0680   -7.5750    0.0000 N   0  0
   23.7830   -7.1620    0.0000 C   0  0
   23.7830   -6.3370    0.0000 O   0  0
   24.4970   -7.5750    0.0000 C   0  0
   25.2120   -7.1620    0.0000 C   0  0
   25.9260   -7.5750    0.0000 C   0  0
   26.6410   -7.1620    0.0000 C   0  0
   27.3550   -7.5750    0.0000 C   0  0
   28.0700   -7.1620    0.0000 C   0  0
   28.7840   -7.5750    0.0000 C   0  0
   10.9220   -7.1620    0.0000 C   0  0
   29.4990   -7.1620    0.0000 C   0  0
   30.2130   -7.5750    0.0000 C   0  0
   30.9280   -7.1620    0.0000 C   0  0
   31.6420   -7.5750    0.0000 C   0  0
   32.3570   -7.1620    0.0000 C   0  0
   33.0710   -7.5750    0.0000 C   0  0
   33.7860   -7.1620    0.0000 C   0  0
   34.5000   -7.5750    0.0000 C   0  0
   35.2140   -7.1620    0.0000 C   0  0
   35.9290   -7.5750    0.0000 C   0  0
   36.6430   -7.1620    0.0000 C   0  0
   37.3580   -7.5750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
Ceramide (d18:1/20:0)
LMSP02010007

> <Source_Id>
HMDB04951
LMSP02010007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13157

> <Molecular_Formula>
C38H75NO3

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.574694

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   21.4630   -6.1370    0.0000 O   0  0
   20.7480   -6.5490    0.0000 C   0  0
   20.7480   -7.3740    0.0000 C   0  0  1  0  0  0
   20.0340   -7.7870    0.0000 C   0  0  1  0  0  0
   19.3200   -7.3740    0.0000 C   0  0
   18.6050   -7.7870    0.0000 C   0  0
   17.8910   -7.3740    0.0000 C   0  0
   17.1760   -7.7870    0.0000 C   0  0
   16.4620   -7.3740    0.0000 C   0  0
   15.7470   -7.7870    0.0000 C   0  0
   15.0330   -7.3740    0.0000 C   0  0
   14.3180   -7.7870    0.0000 C   0  0
   13.6040   -7.3740    0.0000 C   0  0
   12.8890   -7.7870    0.0000 C   0  0
   12.1750   -7.3740    0.0000 C   0  0
   11.4600   -7.7870    0.0000 C   0  0
   10.7460   -7.3740    0.0000 C   0  0
   10.0320   -7.7870    0.0000 C   0  0
   20.0340   -8.6120    0.0000 O   0  0
   21.4630   -7.7870    0.0000 N   0  0
   22.1780   -7.3740    0.0000 C   0  0
   22.1780   -6.5490    0.0000 O   0  0
   22.8920   -7.7870    0.0000 C   0  0
   23.6060   -7.3740    0.0000 C   0  0
   24.3210   -7.7870    0.0000 C   0  0
   25.0350   -7.3740    0.0000 C   0  0
   25.7500   -7.7870    0.0000 C   0  0
   26.4640   -7.3740    0.0000 C   0  0
   27.1790   -7.7870    0.0000 C   0  0
    9.3170   -7.3740    0.0000 C   0  0
   27.8930   -7.3740    0.0000 C   0  0
   28.6080   -7.7870    0.0000 C   0  0
   29.3220   -7.3740    0.0000 C   0  0
   30.0370   -7.7870    0.0000 C   0  0
   30.7510   -7.3740    0.0000 C   0  0
   31.4660   -7.7870    0.0000 C   0  0
   32.1800   -7.3740    0.0000 C   0  0
   32.8950   -7.7870    0.0000 C   0  0
   33.6090   -7.3740    0.0000 C   0  0
   34.3240   -7.7870    0.0000 C   0  0
   35.0380   -7.3740    0.0000 C   0  0
   35.7520   -7.7870    0.0000 C   0  0
   36.4670   -7.3740    0.0000 C   0  0
   37.1810   -7.7870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
Ceramide (d18:1/22:0)
LMSP02010008

> <Source_Id>
HMDB04952
LMSP02010008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13158

> <Molecular_Formula>
C40H79NO3

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.605994

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.2320  -11.6680    0.0000 O   0  0
   21.5180  -11.2550    0.0000 C   0  0
   21.5180  -10.4300    0.0000 C   0  0  1  0  0  0
   20.8030  -10.0180    0.0000 C   0  0  1  0  0  0
   20.0890  -10.4300    0.0000 C   0  0
   20.0890  -11.2550    0.0000 C   0  0
   19.3740  -11.6680    0.0000 C   0  0
   19.3740  -12.4920    0.0000 C   0  0
   18.6600  -12.9050    0.0000 C   0  0
   18.6600  -13.7300    0.0000 C   0  0
   17.9450  -14.1420    0.0000 C   0  0
   17.9450  -14.9680    0.0000 C   0  0
   17.2310  -15.3800    0.0000 C   0  0
   17.2310  -16.2050    0.0000 C   0  0
   16.5160  -16.6180    0.0000 C   0  0
   16.5160  -17.4420    0.0000 C   0  0
   15.8020  -17.8550    0.0000 C   0  0
   15.8020  -18.6800    0.0000 C   0  0
   20.8030   -9.1920    0.0000 O   0  0
   22.2320  -10.0180    0.0000 N   0  0
   22.9470  -10.4300    0.0000 C   0  0
   22.9470  -11.2550    0.0000 O   0  0
   23.6610  -10.0180    0.0000 C   0  0
   24.3760  -10.4300    0.0000 C   0  0
   25.0900  -10.0180    0.0000 C   0  0
   25.8040  -10.4300    0.0000 C   0  0
   26.5190  -10.0180    0.0000 C   0  0
   27.2340  -10.4300    0.0000 C   0  0
   27.9480  -10.0180    0.0000 C   0  0
   28.6620  -10.4300    0.0000 C   0  0
   29.3770  -10.0180    0.0000 C   0  0
   30.0910  -10.4300    0.0000 C   0  0
   30.8060  -10.0180    0.0000 C   0  0
   31.5200  -10.4300    0.0000 C   0  0
   32.2350  -10.0180    0.0000 C   0  0
   15.0870  -19.0920    0.0000 C   0  0
   32.9490  -10.4300    0.0000 C   0  0
   32.9490  -11.2550    0.0000 C   0  0
   32.2350  -11.6680    0.0000 C   0  0
   31.5200  -11.2550    0.0000 C   0  0
   30.8060  -11.6680    0.0000 C   0  0
   30.0910  -11.2550    0.0000 C   0  0
   29.3770  -11.6680    0.0000 C   0  0
   28.6620  -11.2550    0.0000 C   0  0
   27.9480  -11.6680    0.0000 C   0  0
   27.2340  -11.2550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 19  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 36  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
Ceramide (d18:1/24:1(15Z))
LMSP02010009

> <Source_Id>
HMDB04953
LMSP02010009

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13159

> <Molecular_Formula>
C42H81NO3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.621644

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.3660  -11.8780    0.0000 O   0  0
   22.6520  -11.4650    0.0000 C   0  0
   22.6520  -10.6400    0.0000 C   0  0  1  0  0  0
   21.9370  -10.2280    0.0000 C   0  0  1  0  0  0
   21.2230  -10.6400    0.0000 C   0  0
   21.2230  -11.4650    0.0000 C   0  0
   20.5080  -11.8780    0.0000 C   0  0
   20.5080  -12.7030    0.0000 C   0  0
   19.7940  -13.1150    0.0000 C   0  0
   19.7940  -13.9400    0.0000 C   0  0
   19.0790  -14.3530    0.0000 C   0  0
   19.0790  -15.1780    0.0000 C   0  0
   18.3650  -15.5900    0.0000 C   0  0
   18.3650  -16.4150    0.0000 C   0  0
   17.6500  -16.8280    0.0000 C   0  0
   17.6500  -17.6530    0.0000 C   0  0
   16.9360  -18.0650    0.0000 C   0  0
   16.9360  -18.8900    0.0000 C   0  0
   21.9370   -9.4030    0.0000 O   0  0
   23.3660  -10.2280    0.0000 N   0  0
   24.0810  -10.6400    0.0000 C   0  0
   24.0810  -11.4650    0.0000 O   0  0
   24.7950  -10.2280    0.0000 C   0  0
   25.5100  -10.6400    0.0000 C   0  0
   26.2240  -10.2280    0.0000 C   0  0
   26.9380  -10.6400    0.0000 C   0  0
   27.6530  -10.2280    0.0000 C   0  0
   28.3670  -10.6400    0.0000 C   0  0
   29.0820  -10.2280    0.0000 C   0  0
   16.2210  -19.3030    0.0000 C   0  0
   29.7960  -10.6400    0.0000 C   0  0
   30.5110  -10.2280    0.0000 C   0  0
   31.2250  -10.6400    0.0000 C   0  0
   31.9400  -10.2280    0.0000 C   0  0
   32.6540  -10.6400    0.0000 C   0  0
   33.3690  -10.2280    0.0000 C   0  0
   34.0830  -10.6400    0.0000 C   0  0
   34.7980  -10.2280    0.0000 C   0  0
   35.5120  -10.6400    0.0000 C   0  0
   35.5120  -11.4650    0.0000 C   0  0
   34.7980  -11.8780    0.0000 C   0  0
   34.0830  -11.4650    0.0000 C   0  0
   33.3690  -11.8780    0.0000 C   0  0
   32.6540  -11.4650    0.0000 C   0  0
   31.9400  -11.8780    0.0000 C   0  0
   31.2250  -11.4650    0.0000 C   0  0
   30.5110  -11.8780    0.0000 C   0  0
   29.7960  -11.4650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 19  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
Ceramide (d18:1/26:1(17Z))
LMSP02010010

> <Source_Id>
HMDB04954
LMSP02010010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13160

> <Molecular_Formula>
C44H85NO3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.652944

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.5430   -6.7730    0.0000 O   0  0
   22.8290   -7.1860    0.0000 C   0  0
   22.8290   -8.0110    0.0000 C   0  0  1  0  0  0
   22.1140   -8.4230    0.0000 C   0  0  1  0  0  0
   21.4000   -8.0110    0.0000 C   0  0
   20.6850   -8.4230    0.0000 C   0  0
   19.9710   -8.0110    0.0000 C   0  0
   19.2560   -8.4230    0.0000 C   0  0
   18.5420   -8.0110    0.0000 C   0  0
   17.8270   -8.4230    0.0000 C   0  0
   17.1130   -8.0110    0.0000 C   0  0
   16.3980   -8.4230    0.0000 C   0  0
   15.6840   -8.0110    0.0000 C   0  0
   14.9700   -8.4230    0.0000 C   0  0
   14.2550   -8.0110    0.0000 C   0  0
   13.5410   -8.4230    0.0000 C   0  0
   12.8260   -8.0110    0.0000 C   0  0
   12.1120   -8.4230    0.0000 C   0  0
   22.1140   -9.2480    0.0000 O   0  0
   23.5430   -8.4230    0.0000 N   0  0
   24.2580   -8.0110    0.0000 C   0  0
   24.2580   -7.1860    0.0000 O   0  0
   24.9720   -8.4230    0.0000 C   0  0
   25.6870   -8.0110    0.0000 C   0  0
   26.4010   -8.4230    0.0000 C   0  0
   27.1160   -8.0110    0.0000 C   0  0
   27.8300   -8.4230    0.0000 C   0  0
   28.5440   -8.0110    0.0000 C   0  0
   29.2590   -8.4230    0.0000 C   0  0
   11.3970   -8.0110    0.0000 C   0  0
   29.9730   -8.0110    0.0000 C   0  0
   30.6880   -8.4230    0.0000 C   0  0
   31.4020   -8.0110    0.0000 C   0  0
   32.1170   -8.4230    0.0000 C   0  0
   32.8310   -8.0110    0.0000 C   0  0
   33.5460   -8.4230    0.0000 C   0  0
   34.2600   -8.0110    0.0000 C   0  0
   34.9750   -8.4230    0.0000 C   0  0
   35.6890   -8.0110    0.0000 C   0  0
   36.4040   -8.4230    0.0000 C   0  0
   37.1180   -8.0110    0.0000 C   0  0
   37.8330   -8.4230    0.0000 C   0  0
   38.5470   -8.0110    0.0000 C   0  0
   39.2620   -8.4230    0.0000 C   0  0
   39.9760   -8.0110    0.0000 C   0  0
   40.6900   -8.4230    0.0000 C   0  0
   41.4050   -8.0110    0.0000 C   0  0
   42.1190   -8.4230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
Ceramide (d18:1/26:0)
LMSP02010011

> <Source_Id>
HMDB04955
LMSP02010011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13161

> <Molecular_Formula>
C44H87NO3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.668594

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.4900   -6.4530    0.0000 O   0  0
   21.7760   -6.8650    0.0000 C   0  0
   21.7760   -7.6900    0.0000 C   0  0  1  0  0  0
   21.0610   -8.1030    0.0000 C   0  0  1  0  0  0
   20.3470   -7.6900    0.0000 C   0  0
   19.6320   -8.1030    0.0000 C   0  0
   18.9180   -7.6900    0.0000 C   0  0
   18.2040   -8.1030    0.0000 C   0  0
   17.4890   -7.6900    0.0000 C   0  0
   16.7750   -8.1030    0.0000 C   0  0
   16.0600   -7.6900    0.0000 C   0  0
   15.3460   -8.1030    0.0000 C   0  0
   14.6310   -7.6900    0.0000 C   0  0
   13.9170   -8.1030    0.0000 C   0  0
   13.2020   -7.6900    0.0000 C   0  0
   12.4880   -8.1030    0.0000 C   0  0
   11.7730   -7.6900    0.0000 C   0  0
   11.0590   -8.1030    0.0000 C   0  0
   21.0610   -8.9280    0.0000 O   0  0
   22.4900   -8.1030    0.0000 N   0  0
   23.2050   -7.6900    0.0000 C   0  0
   23.2050   -6.8650    0.0000 O   0  0
   23.9190   -8.1030    0.0000 C   0  0
   24.6340   -7.6900    0.0000 C   0  0
   25.3480   -8.1030    0.0000 C   0  0
   26.0630   -7.6900    0.0000 C   0  0
   26.7770   -8.1030    0.0000 C   0  0
   27.4920   -7.6900    0.0000 C   0  0
   28.2060   -8.1030    0.0000 C   0  0
   10.3440   -7.6900    0.0000 C   0  0
   28.9210   -7.6900    0.0000 C   0  0
   29.6350   -8.1030    0.0000 C   0  0
   30.3500   -7.6900    0.0000 C   0  0
   31.0640   -8.1030    0.0000 C   0  0
   31.7780   -7.6900    0.0000 C   0  0
   32.4930   -8.1030    0.0000 C   0  0
   33.2070   -7.6900    0.0000 C   0  0
   33.9220   -8.1030    0.0000 C   0  0
   34.6360   -7.6900    0.0000 C   0  0
   35.3510   -8.1030    0.0000 C   0  0
   36.0650   -7.6900    0.0000 C   0  0
   36.7800   -8.1030    0.0000 C   0  0
   37.4940   -7.6900    0.0000 C   0  0
   38.2090   -8.1030    0.0000 C   0  0
   38.9230   -7.6900    0.0000 C   0  0
   39.6380   -8.1030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
Ceramide (d18:1/24:0)
LMSP02010012

> <Source_Id>
HMDB04956
LMSP02010012

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13162

> <Molecular_Formula>
C42H83NO3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.637294

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   24.2920  -11.6500    0.0000 O   0  0
   23.5780  -11.2380    0.0000 C   0  0
   23.5780  -10.4130    0.0000 C   0  0  1  0  0  0
   22.8630  -10.0000    0.0000 C   0  0  1  0  0  0
   22.1490  -10.4130    0.0000 C   0  0
   22.1490  -11.2380    0.0000 C   0  0
   21.4340  -11.6500    0.0000 C   0  0
   21.4340  -12.4750    0.0000 C   0  0
   20.7200  -12.8880    0.0000 C   0  0
   20.7200  -13.7130    0.0000 C   0  0
   20.0050  -14.1250    0.0000 C   0  0
   20.0050  -14.9500    0.0000 C   0  0
   19.2910  -15.3630    0.0000 C   0  0
   19.2910  -16.1880    0.0000 C   0  0
   18.5760  -16.6000    0.0000 C   0  0
   18.5760  -17.4250    0.0000 C   0  0
   17.8620  -17.8380    0.0000 C   0  0
   17.8620  -18.6630    0.0000 C   0  0
   22.8630   -9.1750    0.0000 O   0  0
   24.2920  -10.0000    0.0000 N   0  0
   25.0070  -10.4130    0.0000 C   0  0
   25.0070  -11.2380    0.0000 O   0  0
   25.7210  -10.0000    0.0000 C   0  0
   26.4360  -10.4130    0.0000 C   0  0
   27.1500  -10.0000    0.0000 C   0  0
   27.8650  -10.4130    0.0000 C   0  0
   28.5790  -10.0000    0.0000 C   0  0
   29.2940  -10.4130    0.0000 C   0  0
   30.0080  -10.0000    0.0000 C   0  0
   17.1480  -19.0750    0.0000 C   0  0
   30.7220  -10.4130    0.0000 C   0  0
   31.4370  -10.0000    0.0000 C   0  0
   32.1510  -10.4130    0.0000 C   0  0
   32.8660  -10.0000    0.0000 C   0  0
   33.5800  -10.4130    0.0000 C   0  0
   34.2950  -10.0000    0.0000 C   0  0
   35.0090  -10.4130    0.0000 C   0  0
   35.7240  -10.0000    0.0000 C   0  0
   36.4380  -10.4130    0.0000 C   0  0
   37.1530  -10.0000    0.0000 C   0  0
   37.8670  -10.4130    0.0000 C   0  0
   38.5820  -10.0000    0.0000 C   0  0
   39.2960  -10.4130    0.0000 C   0  0
   40.0110  -10.0000    0.0000 C   0  0
   40.7250  -10.4130    0.0000 C   0  0
   41.4400  -10.0000    0.0000 C   0  0
   42.1540  -10.4130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 19  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
Ceramide (d18:1/25:0)
LMSP02010013

> <Source_Id>
HMDB04957
LMSP02010013

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ceramide (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13163

> <Molecular_Formula>
C43H85NO3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.652944

$$$$

  SciTegic01210910592D

 81 84  0  0  1  0            999 V2000
   10.0490  -14.3510    0.0000 C   0  0  1  0  0  0
   10.0490  -15.1760    0.0000 C   0  0  1  0  0  0
   10.7630  -13.9390    0.0000 O   0  0
   10.7630  -15.5890    0.0000 C   0  0  2  0  0  0
   11.4780  -14.3510    0.0000 C   0  0  1  0  0  0
   11.4780  -15.1760    0.0000 C   0  0  2  0  0  0
   10.7630  -16.4140    0.0000 O   0  0
   12.1920  -15.5890    0.0000 O   0  0
   12.1920  -13.9390    0.0000 C   0  0
   12.9070  -14.3510    0.0000 O   0  0
    9.3340  -15.5890    0.0000 N   0  0
   10.0490   -6.9260    0.0000 C   0  0  1  0  0  0
    9.3340   -6.5140    0.0000 C   0  0
   10.0490   -7.7510    0.0000 O   0  0
    8.6200   -6.9260    0.0000 C   0  0  2  0  0  0
    9.3340   -8.1640    0.0000 C   0  0  1  0  0  0
    8.6200   -7.7510    0.0000 C   0  0  1  0  0  0
    7.9050   -8.9890    0.0000 C   0  0  1  0  0  0
    7.1910   -9.4010    0.0000 C   0  0  1  0  0  0
    8.6200   -9.4010    0.0000 O   0  0
    7.1910  -10.2260    0.0000 C   0  0  2  0  0  0
    8.6200  -10.2260    0.0000 C   0  0  1  0  0  0
    7.9050  -10.6390    0.0000 C   0  0  2  0  0  0
    6.4760  -10.6390    0.0000 O   0  0
    7.9050  -11.4640    0.0000 O   0  0
    9.3340  -10.6390    0.0000 C   0  0
   10.0490  -10.2260    0.0000 O   0  0
    6.4760   -8.9890    0.0000 O   0  0
    7.9050   -8.1640    0.0000 O   0  0
    7.9050   -6.5140    0.0000 O   0  0
   10.7630   -6.5140    0.0000 O   0  0
    9.3340   -8.9890    0.0000 C   0  0
   10.0490   -9.4010    0.0000 O   0  0
    9.3340   -5.6890    0.0000 O   0  0
   11.4780   -6.9260    0.0000 C   0  0
   12.1920   -6.5140    0.0000 C   0  0  1  0  0  0
   12.1920   -5.6890    0.0000 C   0  0  1  0  0  0
   12.9070   -5.2760    0.0000 C   0  0
   12.9070   -4.4510    0.0000 C   0  0
   13.6210   -4.0390    0.0000 C   0  0
   13.6210   -3.2140    0.0000 C   0  0
   14.3360   -2.8010    0.0000 C   0  0
   14.3360   -1.9760    0.0000 C   0  0
   15.0500   -1.5640    0.0000 C   0  0
   15.0500   -0.7390    0.0000 C   0  0
   11.4780   -5.2760    0.0000 O   0  0
   12.9070   -6.9260    0.0000 N   0  0
   13.6210   -6.5140    0.0000 C   0  0
   13.6210   -5.6890    0.0000 O   0  0
   14.3360   -6.9260    0.0000 C   0  0
   15.0500   -6.5140    0.0000 C   0  0
   15.7650   -6.9260    0.0000 C   0  0
   16.4790   -6.5140    0.0000 C   0  0
   17.1940   -6.9260    0.0000 C   0  0
   17.9080   -6.5140    0.0000 C   0  0
   18.6220   -6.9260    0.0000 C   0  0
    8.6200  -11.8760    0.0000 C   0  0  2  0  0  0
    8.6200  -12.7010    0.0000 C   0  0  1  0  0  0
    9.3340  -11.4640    0.0000 O   0  0
    9.3340  -13.1140    0.0000 C   0  0  2  0  0  0
   10.0490  -11.8760    0.0000 C   0  0  1  0  0  0
   10.0490  -12.7010    0.0000 C   0  0  2  0  0  0
    9.3340  -13.9390    0.0000 O   0  0
   10.7630  -13.1140    0.0000 O   0  0
   10.7630  -11.4640    0.0000 C   0  0
   11.4780  -11.8760    0.0000 O   0  0
    7.9050  -13.1140    0.0000 O   0  0
   15.7650   -0.3260    0.0000 C   0  0
   15.7650    0.4990    0.0000 C   0  0
   16.4790    0.9110    0.0000 C   0  0
   16.4790    1.7360    0.0000 C   0  0
   17.1940    2.1490    0.0000 C   0  0
   17.1940    2.9740    0.0000 C   0  0
   19.3370   -6.5140    0.0000 C   0  0
   20.0510   -6.9260    0.0000 C   0  0
   20.7660   -6.5140    0.0000 C   0  0
   21.4800   -6.9260    0.0000 C   0  0
   17.9080    3.3860    0.0000 C   0  0
    9.3340  -16.4140    0.0000 C   0  0
   10.0490  -16.8260    0.0000 O   0  0
    8.6200  -16.8260    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 35 36  1  0
 36 37  1  0
 36 47  1  1
 37 38  1  0
 37 46  1  6
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 79 80  2  0
 79 81  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/12:0)

> <Source_Id>
HMDB04958

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC
(=O)CCCCCCCCCCC

> <MMDid>
13164

> <Molecular_Formula>
C56H102N2O23

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1170.687343

$$$$

  SciTegic01210910592D

 87 90  0  0  1  0            999 V2000
   -0.0890    7.9940    0.0000 C   0  0  2  0  0  0
   -0.0890    8.8200    0.0000 C   0  0  1  0  0  0
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   -1.5180    7.9940    0.0000 C   0  0  1  0  0  0
   -0.8040    7.5820    0.0000 O   0  0
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   -1.5180    6.3440    0.0000 C   0  0  2  0  0  0
   -1.5180    5.5200    0.0000 C   0  0  2  0  0  0
   -2.2330    5.1070    0.0000 O   0  0
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   -0.8040    4.2820    0.0000 C   0  0  1  0  0  0
   -1.5180    3.8700    0.0000 C   0  0  1  0  0  0
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   -0.8040    2.6320    0.0000 C   0  0  1  0  0  0
   -0.0890    3.0440    0.0000 O   0  0
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   -0.0890    1.3940    0.0000 C   0  0  2  0  0  0
    0.6250    1.8070    0.0000 C   0  0  1  0  0  0
    1.3400    1.3940    0.0000 C   0  0  2  0  0  0
    1.3400    0.5700    0.0000 C   0  0  1  0  0  0
    0.6250    0.1570    0.0000 O   0  0
   -2.2330    7.5820    0.0000 O   0  0
    0.6250    7.5820    0.0000 C   0  0
    0.6250    9.2320    0.0000 O   0  0
   -0.8040   10.0570    0.0000 O   0  0
   -3.6620    6.7570    0.0000 O   0  0
   -3.6620    5.1070    0.0000 C   0  0
    0.6250    4.2820    0.0000 C   0  0
   -0.8040    5.1070    0.0000 O   0  0
   -2.2330    4.2820    0.0000 O   0  0
   -0.8040    1.8070    0.0000 O   0  0
   -0.8040    0.1570    0.0000 C   0  0
    0.6250    2.6320    0.0000 O   0  0
    2.0540    0.1570    0.0000 O   0  0
   -2.2330    9.2320    0.0000 N   0  0
   -0.8040    6.7570    0.0000 O   0  0
   -2.2330    2.6320    0.0000 O   0  0
    2.0540    1.8070    0.0000 O   0  0
    0.6250    6.7570    0.0000 O   0  0
   -3.6620    4.2820    0.0000 O   0  0
    0.6250    5.1070    0.0000 O   0  0
   -0.8040   -0.6680    0.0000 O   0  0
   -2.2330   10.0570    0.0000 C   0  0
   -1.5180   10.4700    0.0000 C   0  0
   -2.9470   10.4700    0.0000 O   0  0
    2.7680    0.5700    0.0000 C   0  0
    3.4830    0.1570    0.0000 C   0  0  1  0  0  0
    3.4830   -0.6680    0.0000 C   0  0  1  0  0  0
    2.7680   -1.0800    0.0000 C   0  0
    2.7680   -1.9060    0.0000 C   0  0
    2.0540   -2.3180    0.0000 C   0  0
    2.0540   -3.1430    0.0000 C   0  0
    1.3400   -3.5560    0.0000 C   0  0
    1.3400   -4.3800    0.0000 C   0  0
    0.6250   -4.7930    0.0000 C   0  0
    0.6250   -5.6180    0.0000 C   0  0
   -0.0890   -6.0300    0.0000 C   0  0
   -0.0890   -6.8560    0.0000 C   0  0
   -0.8040   -7.2680    0.0000 C   0  0
   -0.8040   -8.0930    0.0000 C   0  0
   -1.5180   -8.5060    0.0000 C   0  0
   -1.5180   -9.3300    0.0000 C   0  0
   -2.2330   -9.7430    0.0000 C   0  0
    4.1970    0.5700    0.0000 N   0  0
    4.9120    0.1570    0.0000 C   0  0
    5.6260    0.5700    0.0000 C   0  0
    6.3410    0.1570    0.0000 C   0  0
    7.0550    0.5700    0.0000 C   0  0
    7.7700    0.1570    0.0000 C   0  0
    8.4840    0.5700    0.0000 C   0  0
    9.1990    0.1570    0.0000 C   0  0
    9.9130    0.5700    0.0000 C   0  0
   10.6280    0.1570    0.0000 C   0  0
   11.3420    0.5700    0.0000 C   0  0
   11.3420    1.3940    0.0000 C   0  0
   12.0570    1.8070    0.0000 C   0  0
   12.0570    2.6320    0.0000 C   0  0
   12.7710    3.0440    0.0000 C   0  0
   12.7710    3.8700    0.0000 C   0  0
   13.4860    4.2820    0.0000 C   0  0
   13.4860    5.1070    0.0000 C   0  0
   14.2000    5.5200    0.0000 C   0  0
    4.9120   -0.6680    0.0000 O   0  0
    4.1970   -1.0800    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 26  1  1
  2  3  1  0
  2 27  1  1
  3  4  1  0
  3 28  1  1
  4  5  1  0
  4 38  1  6
  5  6  1  0
  5 25  1  1
  7  8  1  0
  7 12  1  0
  7 30  1  6
  8  9  1  0
  8 29  1  6
  9 10  1  0
  9 25  1  6
 10 11  1  0
 10 39  1  1
 11 12  1  0
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 13 14  1  0
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 23 24  1  0
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 26 42  1  0
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 31 44  1  0
 35 45  1  0
 37 49  1  0
 38 46  1  0
 46 47  1  0
 46 48  2  0
 49 50  1  0
 50 51  1  0
 50 67  1  6
 51 52  1  0
 51 87  1  6
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 69  1  0
 68 86  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/9Z-18:1)

> <Source_Id>
HMDB04959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1
O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13165

> <Molecular_Formula>
C62H112N2O23

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1252.765593

$$$$

  SciTegic01210910592D

 85 88  0  0  1  0            999 V2000
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   10.4440  -15.5300    0.0000 C   0  0  1  0  0  0
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   11.8730  -14.7050    0.0000 C   0  0  1  0  0  0
   11.8730  -15.5300    0.0000 C   0  0  2  0  0  0
   11.1590  -16.7680    0.0000 O   0  0
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   12.5880  -14.2930    0.0000 C   0  0
   13.3020  -14.7050    0.0000 O   0  0
    9.7300  -15.9430    0.0000 N   0  0
   10.4440   -7.2800    0.0000 C   0  0  1  0  0  0
    9.7300   -6.8680    0.0000 C   0  0
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    7.5860  -10.5800    0.0000 C   0  0  2  0  0  0
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    6.8720  -10.9930    0.0000 O   0  0
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    9.7300  -10.9930    0.0000 C   0  0
   10.4440  -10.5800    0.0000 O   0  0
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    8.3010   -8.5180    0.0000 O   0  0
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   11.1590   -6.8680    0.0000 O   0  0
    9.7300   -9.3430    0.0000 C   0  0
   10.4440   -9.7550    0.0000 O   0  0
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   11.8730   -7.2800    0.0000 C   0  0
   12.5880   -6.8680    0.0000 C   0  0  1  0  0  0
   12.5880   -6.0430    0.0000 C   0  0  1  0  0  0
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   11.8730   -5.6300    0.0000 O   0  0
   13.3020   -7.2800    0.0000 N   0  0
   14.0170   -6.8680    0.0000 C   0  0
   14.0170   -6.0430    0.0000 O   0  0
   14.7310   -7.2800    0.0000 C   0  0
   15.4460   -6.8680    0.0000 C   0  0
   16.1600   -7.2800    0.0000 C   0  0
   16.8740   -6.8680    0.0000 C   0  0
   17.5890   -7.2800    0.0000 C   0  0
   18.3030   -6.8680    0.0000 C   0  0
   19.0180   -7.2800    0.0000 C   0  0
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    9.0150  -13.0550    0.0000 C   0  0  1  0  0  0
    9.7300  -11.8180    0.0000 O   0  0
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   10.4440  -12.2300    0.0000 C   0  0  1  0  0  0
   10.4440  -13.0550    0.0000 C   0  0  2  0  0  0
    9.7300  -14.2930    0.0000 O   0  0
   11.1590  -13.4680    0.0000 O   0  0
   11.1590  -11.8180    0.0000 C   0  0
   11.8730  -12.2300    0.0000 O   0  0
    8.3010  -13.4680    0.0000 O   0  0
   16.1600   -0.6800    0.0000 C   0  0
   16.1600    0.1450    0.0000 C   0  0
   16.8740    0.5570    0.0000 C   0  0
   16.8740    1.3820    0.0000 C   0  0
   17.5890    1.7950    0.0000 C   0  0
   17.5890    2.6200    0.0000 C   0  0
   19.7320   -6.8680    0.0000 C   0  0
   20.4470   -7.2800    0.0000 C   0  0
   21.1610   -6.8680    0.0000 C   0  0
   21.8760   -7.2800    0.0000 C   0  0
   18.3030    3.0320    0.0000 C   0  0
    9.7300  -16.7680    0.0000 C   0  0
   10.4440  -17.1800    0.0000 O   0  0
    9.0150  -17.1800    0.0000 C   0  0
   22.5900   -6.8680    0.0000 C   0  0
   23.3050   -7.2800    0.0000 C   0  0
   24.0190   -6.8680    0.0000 C   0  0
   24.7340   -7.2800    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
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  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
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 12 13  1  0
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 20 22  1  0
 21 23  1  0
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 57 25  1  1
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 31 35  1  0
 32 33  1  0
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 41 42  1  0
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 47 48  1  0
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 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
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 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/16:0)

> <Source_Id>
HMDB04960

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O
)\C=C\CCCCCCCCCCCCC

> <MMDid>
13166

> <Molecular_Formula>
C60H110N2O23

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1226.749943

$$$$

  SciTegic01210910592D

 87 90  0  0  1  0            999 V2000
   10.6530  -14.9130    0.0000 C   0  0  1  0  0  0
   10.6530  -15.7380    0.0000 C   0  0  1  0  0  0
   11.3670  -14.5010    0.0000 O   0  0
   11.3670  -16.1510    0.0000 C   0  0  2  0  0  0
   12.0820  -14.9130    0.0000 C   0  0  1  0  0  0
   12.0820  -15.7380    0.0000 C   0  0  2  0  0  0
   11.3670  -16.9760    0.0000 O   0  0
   12.7960  -16.1510    0.0000 O   0  0
   12.7960  -14.5010    0.0000 C   0  0
   13.5110  -14.9130    0.0000 O   0  0
    9.9380  -16.1510    0.0000 N   0  0
   10.6530   -7.4880    0.0000 C   0  0  1  0  0  0
    9.9380   -7.0760    0.0000 C   0  0
   10.6530   -8.3130    0.0000 O   0  0
    9.2240   -7.4880    0.0000 C   0  0  2  0  0  0
    9.9380   -8.7260    0.0000 C   0  0  1  0  0  0
    9.2240   -8.3130    0.0000 C   0  0  1  0  0  0
    8.5100   -9.5510    0.0000 C   0  0  1  0  0  0
    7.7950   -9.9630    0.0000 C   0  0  1  0  0  0
    9.2240   -9.9630    0.0000 O   0  0
    7.7950  -10.7880    0.0000 C   0  0  2  0  0  0
    9.2240  -10.7880    0.0000 C   0  0  1  0  0  0
    8.5100  -11.2010    0.0000 C   0  0  2  0  0  0
    7.0810  -11.2010    0.0000 O   0  0
    8.5100  -12.0260    0.0000 O   0  0
    9.9380  -11.2010    0.0000 C   0  0
   10.6530  -10.7880    0.0000 O   0  0
    7.0810   -9.5510    0.0000 O   0  0
    8.5100   -8.7260    0.0000 O   0  0
    8.5100   -7.0760    0.0000 O   0  0
   11.3670   -7.0760    0.0000 O   0  0
    9.9380   -9.5510    0.0000 C   0  0
   10.6530   -9.9630    0.0000 O   0  0
    9.9380   -6.2510    0.0000 O   0  0
   12.0820   -7.4880    0.0000 C   0  0
   12.7960   -7.0760    0.0000 C   0  0  1  0  0  0
   12.7960   -6.2510    0.0000 C   0  0  1  0  0  0
   13.5110   -5.8380    0.0000 C   0  0
   13.5110   -5.0130    0.0000 C   0  0
   14.2250   -4.6010    0.0000 C   0  0
   14.2250   -3.7760    0.0000 C   0  0
   14.9400   -3.3630    0.0000 C   0  0
   14.9400   -2.5380    0.0000 C   0  0
   15.6540   -2.1260    0.0000 C   0  0
   15.6540   -1.3010    0.0000 C   0  0
   12.0820   -5.8380    0.0000 O   0  0
   13.5110   -7.4880    0.0000 N   0  0
   14.2250   -7.0760    0.0000 C   0  0
   14.2250   -6.2510    0.0000 O   0  0
   14.9400   -7.4880    0.0000 C   0  0
   15.6540   -7.0760    0.0000 C   0  0
   16.3690   -7.4880    0.0000 C   0  0
   17.0830   -7.0760    0.0000 C   0  0
   17.7980   -7.4880    0.0000 C   0  0
   18.5120   -7.0760    0.0000 C   0  0
   19.2270   -7.4880    0.0000 C   0  0
    9.2240  -12.4380    0.0000 C   0  0  2  0  0  0
    9.2240  -13.2630    0.0000 C   0  0  1  0  0  0
    9.9380  -12.0260    0.0000 O   0  0
    9.9380  -13.6760    0.0000 C   0  0  2  0  0  0
   10.6530  -12.4380    0.0000 C   0  0  1  0  0  0
   10.6530  -13.2630    0.0000 C   0  0  2  0  0  0
    9.9380  -14.5010    0.0000 O   0  0
   11.3670  -13.6760    0.0000 O   0  0
   11.3670  -12.0260    0.0000 C   0  0
   12.0820  -12.4380    0.0000 O   0  0
    8.5100  -13.6760    0.0000 O   0  0
   16.3690   -0.8880    0.0000 C   0  0
   16.3690   -0.0630    0.0000 C   0  0
   17.0830    0.3490    0.0000 C   0  0
   17.0830    1.1740    0.0000 C   0  0
   17.7980    1.5870    0.0000 C   0  0
   17.7980    2.4120    0.0000 C   0  0
   19.9410   -7.0760    0.0000 C   0  0
   20.6560   -7.4880    0.0000 C   0  0
   21.3700   -7.0760    0.0000 C   0  0
   22.0840   -7.4880    0.0000 C   0  0
   18.5120    2.8240    0.0000 C   0  0
    9.9380  -16.9760    0.0000 C   0  0
   10.6530  -17.3880    0.0000 O   0  0
    9.2240  -17.3880    0.0000 C   0  0
   22.7990   -7.0760    0.0000 C   0  0
   23.5130   -7.4880    0.0000 C   0  0
   24.2280   -7.0760    0.0000 C   0  0
   24.9420   -7.4880    0.0000 C   0  0
   25.6570   -7.0760    0.0000 C   0  0
   26.3710   -7.4880    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 35 36  1  0
 36 37  1  0
 36 47  1  1
 37 38  1  0
 37 46  1  6
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/18:0)

> <Source_Id>
HMDB04961

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H]
(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13167

> <Molecular_Formula>
C62H114N2O23

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1254.781243

$$$$

  SciTegic01210910592D

 89 92  0  0  1  0            999 V2000
   10.8680  -15.1400    0.0000 C   0  0  1  0  0  0
   10.8680  -15.9650    0.0000 C   0  0  1  0  0  0
   11.5830  -14.7280    0.0000 O   0  0
   11.5830  -16.3780    0.0000 C   0  0  2  0  0  0
   12.2970  -15.1400    0.0000 C   0  0  1  0  0  0
   12.2970  -15.9650    0.0000 C   0  0  2  0  0  0
   11.5830  -17.2030    0.0000 O   0  0
   13.0120  -16.3780    0.0000 O   0  0
   13.0120  -14.7280    0.0000 C   0  0
   13.7260  -15.1400    0.0000 O   0  0
   10.1540  -16.3780    0.0000 N   0  0
   10.8680   -7.7150    0.0000 C   0  0  1  0  0  0
   10.1540   -7.3030    0.0000 C   0  0
   10.8680   -8.5400    0.0000 O   0  0
    9.4390   -7.7150    0.0000 C   0  0  2  0  0  0
   10.1540   -8.9530    0.0000 C   0  0  1  0  0  0
    9.4390   -8.5400    0.0000 C   0  0  1  0  0  0
    8.7250   -9.7780    0.0000 C   0  0  1  0  0  0
    8.0100  -10.1900    0.0000 C   0  0  1  0  0  0
    9.4390  -10.1900    0.0000 O   0  0
    8.0100  -11.0150    0.0000 C   0  0  2  0  0  0
    9.4390  -11.0150    0.0000 C   0  0  1  0  0  0
    8.7250  -11.4280    0.0000 C   0  0  2  0  0  0
    7.2960  -11.4280    0.0000 O   0  0
    8.7250  -12.2530    0.0000 O   0  0
   10.1540  -11.4280    0.0000 C   0  0
   10.8680  -11.0150    0.0000 O   0  0
    7.2960   -9.7780    0.0000 O   0  0
    8.7250   -8.9530    0.0000 O   0  0
    8.7250   -7.3030    0.0000 O   0  0
   11.5830   -7.3030    0.0000 O   0  0
   10.1540   -9.7780    0.0000 C   0  0
   10.8680  -10.1900    0.0000 O   0  0
   10.1540   -6.4780    0.0000 O   0  0
   12.2970   -7.7150    0.0000 C   0  0
   13.0120   -7.3030    0.0000 C   0  0  1  0  0  0
   13.0120   -6.4780    0.0000 C   0  0  1  0  0  0
   13.7260   -6.0650    0.0000 C   0  0
   13.7260   -5.2400    0.0000 C   0  0
   14.4410   -4.8280    0.0000 C   0  0
   14.4410   -4.0030    0.0000 C   0  0
   15.1550   -3.5900    0.0000 C   0  0
   15.1550   -2.7650    0.0000 C   0  0
   15.8700   -2.3530    0.0000 C   0  0
   15.8700   -1.5280    0.0000 C   0  0
   12.2970   -6.0650    0.0000 O   0  0
   13.7260   -7.7150    0.0000 N   0  0
   14.4410   -7.3030    0.0000 C   0  0
   14.4410   -6.4780    0.0000 O   0  0
   15.1550   -7.7150    0.0000 C   0  0
   15.8700   -7.3030    0.0000 C   0  0
   16.5840   -7.7150    0.0000 C   0  0
   17.2990   -7.3030    0.0000 C   0  0
   18.0130   -7.7150    0.0000 C   0  0
   18.7280   -7.3030    0.0000 C   0  0
   19.4420   -7.7150    0.0000 C   0  0
    9.4390  -12.6650    0.0000 C   0  0  2  0  0  0
    9.4390  -13.4900    0.0000 C   0  0  1  0  0  0
   10.1540  -12.2530    0.0000 O   0  0
   10.1540  -13.9030    0.0000 C   0  0  2  0  0  0
   10.8680  -12.6650    0.0000 C   0  0  1  0  0  0
   10.8680  -13.4900    0.0000 C   0  0  2  0  0  0
   10.1540  -14.7280    0.0000 O   0  0
   11.5830  -13.9030    0.0000 O   0  0
   11.5830  -12.2530    0.0000 C   0  0
   12.2970  -12.6650    0.0000 O   0  0
    8.7250  -13.9030    0.0000 O   0  0
   16.5840   -1.1150    0.0000 C   0  0
   16.5840   -0.2900    0.0000 C   0  0
   17.2990    0.1220    0.0000 C   0  0
   17.2990    0.9470    0.0000 C   0  0
   18.0130    1.3600    0.0000 C   0  0
   18.0130    2.1850    0.0000 C   0  0
   20.1560   -7.3030    0.0000 C   0  0
   20.8710   -7.7150    0.0000 C   0  0
   21.5850   -7.3030    0.0000 C   0  0
   22.3000   -7.7150    0.0000 C   0  0
   18.7280    2.5970    0.0000 C   0  0
   10.1540  -17.2030    0.0000 C   0  0
   10.8680  -17.6150    0.0000 O   0  0
    9.4390  -17.6150    0.0000 C   0  0
   23.0140   -7.3030    0.0000 C   0  0
   23.7290   -7.7150    0.0000 C   0  0
   24.4430   -7.3030    0.0000 C   0  0
   25.1580   -7.7150    0.0000 C   0  0
   25.8720   -7.3030    0.0000 C   0  0
   26.5870   -7.7150    0.0000 C   0  0
   27.3010   -7.3030    0.0000 C   0  0
   28.0160   -7.7150    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 36 35  1  1
 36 37  1  0
 36 47  1  0
 37 38  1  0
 37 46  1  6
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/20:0)

> <Source_Id>
HMDB04962

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@
H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13168

> <Molecular_Formula>
C64H118N2O23

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1282.812543

$$$$

  SciTegic01210910592D

 91 94  0  0  1  0            999 V2000
   11.0900  -15.3850    0.0000 C   0  0  1  0  0  0
   11.0900  -16.2100    0.0000 C   0  0  1  0  0  0
   11.8040  -14.9720    0.0000 O   0  0
   11.8040  -16.6220    0.0000 C   0  0  2  0  0  0
   12.5190  -15.3850    0.0000 C   0  0  1  0  0  0
   12.5190  -16.2100    0.0000 C   0  0  2  0  0  0
   11.8040  -17.4470    0.0000 O   0  0
   13.2330  -16.6220    0.0000 O   0  0
   13.2330  -14.9720    0.0000 C   0  0
   13.9480  -15.3850    0.0000 O   0  0
   10.3760  -16.6220    0.0000 N   0  0
   11.0900   -7.9600    0.0000 C   0  0  1  0  0  0
   10.3760   -7.5470    0.0000 C   0  0
   11.0900   -8.7850    0.0000 O   0  0
    9.6610   -7.9600    0.0000 C   0  0  2  0  0  0
   10.3760   -9.1970    0.0000 C   0  0  1  0  0  0
    9.6610   -8.7850    0.0000 C   0  0  1  0  0  0
    8.9470  -10.0220    0.0000 C   0  0  1  0  0  0
    8.2320  -10.4350    0.0000 C   0  0  1  0  0  0
    9.6610  -10.4350    0.0000 O   0  0
    8.2320  -11.2600    0.0000 C   0  0  2  0  0  0
    9.6610  -11.2600    0.0000 C   0  0  1  0  0  0
    8.9470  -11.6720    0.0000 C   0  0  2  0  0  0
    7.5180  -11.6720    0.0000 O   0  0
    8.9470  -12.4970    0.0000 O   0  0
   10.3760  -11.6720    0.0000 C   0  0
   11.0900  -11.2600    0.0000 O   0  0
    7.5180  -10.0220    0.0000 O   0  0
    8.9470   -9.1970    0.0000 O   0  0
    8.9470   -7.5470    0.0000 O   0  0
   11.8040   -7.5470    0.0000 O   0  0
   10.3760  -10.0220    0.0000 C   0  0
   11.0900  -10.4350    0.0000 O   0  0
   10.3760   -6.7220    0.0000 O   0  0
   12.5190   -7.9600    0.0000 C   0  0
   13.2330   -7.5470    0.0000 C   0  0  1  0  0  0
   13.2330   -6.7220    0.0000 C   0  0  1  0  0  0
   13.9480   -6.3100    0.0000 C   0  0
   13.9480   -5.4850    0.0000 C   0  0
   14.6620   -5.0720    0.0000 C   0  0
   14.6620   -4.2470    0.0000 C   0  0
   15.3770   -3.8350    0.0000 C   0  0
   15.3770   -3.0100    0.0000 C   0  0
   16.0910   -2.5970    0.0000 C   0  0
   16.0910   -1.7720    0.0000 C   0  0
   12.5190   -6.3100    0.0000 O   0  0
   13.9480   -7.9600    0.0000 N   0  0
   14.6620   -7.5470    0.0000 C   0  0
   14.6620   -6.7220    0.0000 O   0  0
   15.3770   -7.9600    0.0000 C   0  0
   16.0910   -7.5470    0.0000 C   0  0
   16.8060   -7.9600    0.0000 C   0  0
   17.5200   -7.5470    0.0000 C   0  0
   18.2350   -7.9600    0.0000 C   0  0
   18.9490   -7.5470    0.0000 C   0  0
   19.6640   -7.9600    0.0000 C   0  0
    9.6610  -12.9100    0.0000 C   0  0  2  0  0  0
    9.6610  -13.7350    0.0000 C   0  0  1  0  0  0
   10.3760  -12.4970    0.0000 O   0  0
   10.3760  -14.1470    0.0000 C   0  0  2  0  0  0
   11.0900  -12.9100    0.0000 C   0  0  1  0  0  0
   11.0900  -13.7350    0.0000 C   0  0  2  0  0  0
   10.3760  -14.9720    0.0000 O   0  0
   11.8040  -14.1470    0.0000 O   0  0
   11.8040  -12.4970    0.0000 C   0  0
   12.5190  -12.9100    0.0000 O   0  0
    8.9470  -14.1470    0.0000 O   0  0
   16.8060   -1.3600    0.0000 C   0  0
   16.8060   -0.5350    0.0000 C   0  0
   17.5200   -0.1220    0.0000 C   0  0
   17.5200    0.7030    0.0000 C   0  0
   18.2350    1.1150    0.0000 C   0  0
   18.2350    1.9400    0.0000 C   0  0
   20.3780   -7.5470    0.0000 C   0  0
   21.0930   -7.9600    0.0000 C   0  0
   21.8070   -7.5470    0.0000 C   0  0
   22.5220   -7.9600    0.0000 C   0  0
   18.9490    2.3530    0.0000 C   0  0
   10.3760  -17.4470    0.0000 C   0  0
   11.0900  -17.8600    0.0000 O   0  0
    9.6610  -17.8600    0.0000 C   0  0
   23.2360   -7.5470    0.0000 C   0  0
   23.9500   -7.9600    0.0000 C   0  0
   24.6650   -7.5470    0.0000 C   0  0
   25.3790   -7.9600    0.0000 C   0  0
   26.0940   -7.5470    0.0000 C   0  0
   26.8080   -7.9600    0.0000 C   0  0
   27.5230   -7.5470    0.0000 C   0  0
   28.2370   -7.9600    0.0000 C   0  0
   28.9520   -7.5470    0.0000 C   0  0
   29.6660   -7.9600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 36 35  1  1
 36 37  1  0
 36 47  1  0
 37 38  1  0
 37 46  1  6
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/22:0)

> <Source_Id>
HMDB04963

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)[
C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13169

> <Molecular_Formula>
C66H122N2O23

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1310.843843

$$$$

  SciTegic01210910592D

 93 96  0  0  1  0            999 V2000
   -0.7360  -10.7580    0.0000 C   0  0  1  0  0  0
   -1.4500  -11.1710    0.0000 C   0  0  1  0  0  0
   -0.0220  -11.1710    0.0000 O   0  0
   -1.4500  -11.9960    0.0000 C   0  0  2  0  0  0
   -0.0220  -11.9960    0.0000 C   0  0  1  0  0  0
   -0.7360  -12.4080    0.0000 C   0  0  2  0  0  0
   -2.1650  -12.4080    0.0000 O   0  0
   -0.7360  -13.2330    0.0000 O   0  0
    0.6930  -12.4080    0.0000 C   0  0
    0.6930  -13.2330    0.0000 O   0  0
   -2.1650  -10.7580    0.0000 N   0  0
    5.6940   -7.0460    0.0000 C   0  0  1  0  0  0
    5.6940   -6.2210    0.0000 C   0  0
    4.9800   -7.4580    0.0000 O   0  0
    4.9800   -5.8080    0.0000 C   0  0  2  0  0  0
    4.2650   -7.0460    0.0000 C   0  0  1  0  0  0
    4.2650   -6.2210    0.0000 C   0  0  1  0  0  0
    2.8360   -6.2210    0.0000 C   0  0  1  0  0  0
    2.1220   -5.8080    0.0000 C   0  0  1  0  0  0
    2.8360   -7.0460    0.0000 O   0  0
    1.4070   -6.2210    0.0000 C   0  0  2  0  0  0
    2.1220   -7.4580    0.0000 C   0  0  1  0  0  0
    1.4070   -7.0460    0.0000 C   0  0  2  0  0  0
    0.6930   -5.8080    0.0000 O   0  0
    0.6930   -7.4580    0.0000 O   0  0
    2.1220   -8.2830    0.0000 C   0  0
    2.8360   -8.6960    0.0000 O   0  0
    2.1220   -4.9830    0.0000 O   0  0
    3.5510   -5.8080    0.0000 O   0  0
    4.9800   -4.9830    0.0000 O   0  0
    6.4090   -7.4580    0.0000 O   0  0
    3.5510   -7.4580    0.0000 C   0  0
    3.5510   -8.2830    0.0000 O   0  0
    6.4090   -5.8080    0.0000 O   0  0
    7.1230   -7.0460    0.0000 C   0  0
    7.8380   -7.4580    0.0000 C   0  0  1  0  0  0
    7.8380   -8.2830    0.0000 C   0  0  1  0  0  0
    8.5520   -8.6960    0.0000 C   0  0
    8.5520   -9.5210    0.0000 C   0  0
    9.2670   -9.9330    0.0000 C   0  0
    9.9810   -9.5210    0.0000 C   0  0
   10.6960   -9.9330    0.0000 C   0  0
   11.4100   -9.5210    0.0000 C   0  0
   12.1240   -9.9330    0.0000 C   0  0
   12.8390   -9.5210    0.0000 C   0  0
    7.1230   -8.6960    0.0000 O   0  0
    8.5520   -7.0460    0.0000 N   0  0
    9.2670   -7.4580    0.0000 C   0  0
    9.2670   -8.2830    0.0000 O   0  0
    9.9810   -7.0460    0.0000 C   0  0
   10.6960   -7.4580    0.0000 C   0  0
   11.4100   -7.0460    0.0000 C   0  0
   12.1240   -7.4580    0.0000 C   0  0
   12.8390   -7.0460    0.0000 C   0  0
   13.5530   -7.4580    0.0000 C   0  0
   14.2680   -7.0460    0.0000 C   0  0
    0.6930   -8.2830    0.0000 C   0  0  2  0  0  0
   -0.0220   -8.6960    0.0000 C   0  0  1  0  0  0
    1.4070   -8.6960    0.0000 O   0  0
   -0.0220   -9.5210    0.0000 C   0  0  2  0  0  0
    1.4070   -9.5210    0.0000 C   0  0  1  0  0  0
    0.6930   -9.9330    0.0000 C   0  0  2  0  0  0
   -0.7360   -9.9330    0.0000 O   0  0
    0.6930  -10.7580    0.0000 O   0  0
    2.1220   -9.9330    0.0000 C   0  0
    2.1220  -10.7580    0.0000 O   0  0
   -0.7360   -8.2830    0.0000 O   0  0
   13.5530   -9.9330    0.0000 C   0  0
   14.2680   -9.5210    0.0000 C   0  0
   14.9820   -9.9330    0.0000 C   0  0
   15.6970   -9.5210    0.0000 C   0  0
   16.4110   -9.9330    0.0000 C   0  0
   17.1260   -9.5210    0.0000 C   0  0
   14.9820   -7.4580    0.0000 C   0  0
   15.6970   -7.0460    0.0000 C   0  0
   16.4110   -7.4580    0.0000 C   0  0
   17.1260   -7.0460    0.0000 C   0  0
   18.5550   -8.6960    0.0000 C   0  0
   -2.8790  -11.1710    0.0000 C   0  0
   -2.8790  -11.9960    0.0000 O   0  0
   -3.5940  -10.7580    0.0000 C   0  0
   17.8400   -7.4580    0.0000 C   0  0
   18.5550   -7.0460    0.0000 C   0  0
   19.2690   -7.4580    0.0000 C   0  0
   19.2690   -8.2830    0.0000 C   0  0
   17.8400   -8.2830    0.0000 C   0  0
   17.1260   -8.6960    0.0000 C   0  0
   16.4110   -8.2830    0.0000 C   0  0
   15.6970   -8.6960    0.0000 C   0  0
   14.9820   -8.2830    0.0000 C   0  0
   14.2680   -8.6960    0.0000 C   0  0
   13.5530   -8.2830    0.0000 C   0  0
   17.8400   -9.9330    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
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 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
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 71 72  1  0
 72 73  1  0
 73 93  1  0
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 76 77  1  0
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 78 85  1  0
 78 86  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
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 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/24:1(15Z))

> <Source_Id>
HMDB04964

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC
(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13170

> <Molecular_Formula>
C68H124N2O23

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1336.859493

$$$$

  SciTegic01210910592D

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 92 93  1  0
 93 94  1  0
 94 95  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/26:1(17Z))

> <Source_Id>
HMDB04965

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)NC
(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13171

> <Molecular_Formula>
C70H128N2O23

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.890793

$$$$

  SciTegic01210910592D

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   -1.9440    5.2460    0.0000 C   0  0
   -5.5160    0.7080    0.0000 O   0  0
   -4.0870   -0.9420    0.0000 N   0  0
   -3.3720   -0.5290    0.0000 C   0  0
   -3.3720    0.2960    0.0000 O   0  0
   -2.6580   -0.9420    0.0000 C   0  0
   -1.9440   -0.5290    0.0000 C   0  0
   -1.2290   -0.9420    0.0000 C   0  0
   -0.5150   -0.5290    0.0000 C   0  0
    0.2000   -0.9420    0.0000 C   0  0
    0.9140   -0.5290    0.0000 C   0  0
    1.6290   -0.9420    0.0000 C   0  0
   -8.3740   -5.8920    0.0000 C   0  0  2  0  0  0
   -8.3740   -6.7160    0.0000 C   0  0  1  0  0  0
   -7.6590   -5.4790    0.0000 O   0  0
   -7.6590   -7.1290    0.0000 C   0  0  2  0  0  0
   -6.9450   -5.8920    0.0000 C   0  0  1  0  0  0
   -6.9450   -6.7160    0.0000 C   0  0  2  0  0  0
   -7.6590   -7.9540    0.0000 O   0  0
   -6.2300   -7.1290    0.0000 O   0  0
   -6.2300   -5.4790    0.0000 C   0  0
   -5.5160   -5.8920    0.0000 O   0  0
   -9.0880   -7.1290    0.0000 O   0  0
   -1.2290    5.6580    0.0000 C   0  0
   -1.2290    6.4840    0.0000 C   0  0
   -0.5150    6.8960    0.0000 C   0  0
   -0.5150    7.7210    0.0000 C   0  0
    0.2000    8.1340    0.0000 C   0  0
    0.2000    8.9580    0.0000 C   0  0
    2.3430   -0.5290    0.0000 C   0  0
    3.0580   -0.9420    0.0000 C   0  0
    3.7720   -0.5290    0.0000 C   0  0
    4.4870   -0.9420    0.0000 C   0  0
    0.9140    9.3710    0.0000 C   0  0
   -7.6590  -10.4290    0.0000 C   0  0
   -6.9450  -10.8420    0.0000 O   0  0
   -8.3740  -10.8420    0.0000 C   0  0
    5.2010   -0.5290    0.0000 C   0  0
    5.9160   -0.9420    0.0000 C   0  0
    6.6300   -0.5290    0.0000 C   0  0
    7.3450   -0.9420    0.0000 C   0  0
    8.0590   -0.5290    0.0000 C   0  0
    8.7740   -0.9420    0.0000 C   0  0
    9.4880   -0.5290    0.0000 C   0  0
   10.2020   -0.9420    0.0000 C   0  0
   10.9170   -0.5290    0.0000 C   0  0
   11.6320   -0.9420    0.0000 C   0  0
   12.3460   -0.5290    0.0000 C   0  0
   13.0600   -0.9420    0.0000 C   0  0
   13.7750   -0.5290    0.0000 C   0  0
   14.4890   -0.9420    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 35 36  1  0
 36 37  1  0
 36 47  1  1
 37 38  1  0
 37 46  1  6
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/26:0)

> <Source_Id>
HMDB04966

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C
1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13172

> <Molecular_Formula>
C70H130N2O23

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1366.906443

$$$$

  SciTegic01210910592D

 93 96  0  0  1  0            999 V2000
   11.3170  -15.6460    0.0000 C   0  0  1  0  0  0
   11.3170  -16.4710    0.0000 C   0  0  1  0  0  0
   12.0320  -15.2330    0.0000 O   0  0
   12.0320  -16.8830    0.0000 C   0  0  2  0  0  0
   12.7460  -15.6460    0.0000 C   0  0  1  0  0  0
   12.7460  -16.4710    0.0000 C   0  0  2  0  0  0
   12.0320  -17.7080    0.0000 O   0  0
   13.4610  -16.8830    0.0000 O   0  0
   13.4610  -15.2330    0.0000 C   0  0
   14.1750  -15.6460    0.0000 O   0  0
   10.6030  -16.8830    0.0000 N   0  0
   11.3170   -8.2210    0.0000 C   0  0  1  0  0  0
   10.6030   -7.8080    0.0000 C   0  0
   11.3170   -9.0460    0.0000 O   0  0
    9.8880   -8.2210    0.0000 C   0  0  2  0  0  0
   10.6030   -9.4580    0.0000 C   0  0  1  0  0  0
    9.8880   -9.0460    0.0000 C   0  0  1  0  0  0
    9.1740  -10.2830    0.0000 C   0  0  1  0  0  0
    8.4600  -10.6960    0.0000 C   0  0  1  0  0  0
    9.8880  -10.6960    0.0000 O   0  0
    8.4600  -11.5210    0.0000 C   0  0  2  0  0  0
    9.8880  -11.5210    0.0000 C   0  0  1  0  0  0
    9.1740  -11.9330    0.0000 C   0  0  2  0  0  0
    7.7450  -11.9330    0.0000 O   0  0
    9.1740  -12.7580    0.0000 O   0  0
   10.6030  -11.9330    0.0000 C   0  0
   11.3170  -11.5210    0.0000 O   0  0
    7.7450  -10.2830    0.0000 O   0  0
    9.1740   -9.4580    0.0000 O   0  0
    9.1740   -7.8080    0.0000 O   0  0
   12.0320   -7.8080    0.0000 O   0  0
   10.6030  -10.2830    0.0000 C   0  0
   11.3170  -10.6960    0.0000 O   0  0
   10.6030   -6.9830    0.0000 O   0  0
   12.7460   -8.2210    0.0000 C   0  0
   13.4610   -7.8080    0.0000 C   0  0  1  0  0  0
   13.4610   -6.9830    0.0000 C   0  0  1  0  0  0
   14.1750   -6.5710    0.0000 C   0  0
   14.1750   -5.7460    0.0000 C   0  0
   14.8900   -5.3330    0.0000 C   0  0
   14.8900   -4.5080    0.0000 C   0  0
   15.6040   -4.0960    0.0000 C   0  0
   15.6040   -3.2710    0.0000 C   0  0
   16.3190   -2.8580    0.0000 C   0  0
   16.3190   -2.0330    0.0000 C   0  0
   12.7460   -6.5710    0.0000 O   0  0
   14.1750   -8.2210    0.0000 N   0  0
   14.8900   -7.8080    0.0000 C   0  0
   14.8900   -6.9830    0.0000 O   0  0
   15.6040   -8.2210    0.0000 C   0  0
   16.3190   -7.8080    0.0000 C   0  0
   17.0330   -8.2210    0.0000 C   0  0
   17.7480   -7.8080    0.0000 C   0  0
   18.4620   -8.2210    0.0000 C   0  0
   19.1770   -7.8080    0.0000 C   0  0
   19.8910   -8.2210    0.0000 C   0  0
    9.8880  -13.1710    0.0000 C   0  0  2  0  0  0
    9.8880  -13.9960    0.0000 C   0  0  1  0  0  0
   10.6030  -12.7580    0.0000 O   0  0
   10.6030  -14.4080    0.0000 C   0  0  2  0  0  0
   11.3170  -13.1710    0.0000 C   0  0  1  0  0  0
   11.3170  -13.9960    0.0000 C   0  0  2  0  0  0
   10.6030  -15.2330    0.0000 O   0  0
   12.0320  -14.4080    0.0000 O   0  0
   12.0320  -12.7580    0.0000 C   0  0
   12.7460  -13.1710    0.0000 O   0  0
    9.1740  -14.4080    0.0000 O   0  0
   17.0330   -1.6210    0.0000 C   0  0
   17.0330   -0.7960    0.0000 C   0  0
   17.7480   -0.3830    0.0000 C   0  0
   17.7480    0.4420    0.0000 C   0  0
   18.4620    0.8540    0.0000 C   0  0
   18.4620    1.6790    0.0000 C   0  0
   20.6060   -7.8080    0.0000 C   0  0
   21.3200   -8.2210    0.0000 C   0  0
   22.0340   -7.8080    0.0000 C   0  0
   22.7490   -8.2210    0.0000 C   0  0
   19.1770    2.0920    0.0000 C   0  0
   10.6030  -17.7080    0.0000 C   0  0
   11.3170  -18.1210    0.0000 O   0  0
    9.8880  -18.1210    0.0000 C   0  0
   23.4640   -7.8080    0.0000 C   0  0
   24.1780   -8.2210    0.0000 C   0  0
   24.8920   -7.8080    0.0000 C   0  0
   25.6070   -8.2210    0.0000 C   0  0
   26.3210   -7.8080    0.0000 C   0  0
   27.0360   -8.2210    0.0000 C   0  0
   27.7500   -7.8080    0.0000 C   0  0
   28.4650   -8.2210    0.0000 C   0  0
   29.1790   -7.8080    0.0000 C   0  0
   29.8940   -8.2210    0.0000 C   0  0
   30.6080   -7.8080    0.0000 C   0  0
   31.3230   -8.2210    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 35 36  1  0
 36 37  1  0
 36 47  1  1
 37 38  1  0
 37 46  1  6
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/24:0)

> <Source_Id>
HMDB04967

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O
)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13173

> <Molecular_Formula>
C68H126N2O23

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1338.875143

$$$$

  SciTegic01210910592D

 94 97  0  0  1  0            999 V2000
    3.7820   -9.2550    0.0000 C   0  0  1  0  0  0
    3.0680   -9.6680    0.0000 C   0  0  1  0  0  0
    4.4970   -9.6680    0.0000 O   0  0
    3.0680  -10.4930    0.0000 C   0  0  2  0  0  0
    4.4970  -10.4930    0.0000 C   0  0  1  0  0  0
    3.7820  -10.9050    0.0000 C   0  0  2  0  0  0
    2.3530  -10.9050    0.0000 O   0  0
    3.7820  -11.7300    0.0000 O   0  0
    5.2110  -10.9050    0.0000 C   0  0
    5.2110  -11.7300    0.0000 O   0  0
    2.3530   -9.2550    0.0000 N   0  0
   10.2120   -5.5430    0.0000 C   0  0  1  0  0  0
   10.2120   -4.7180    0.0000 C   0  0
    9.4980   -5.9550    0.0000 O   0  0
    9.4980   -4.3050    0.0000 C   0  0  2  0  0  0
    8.7840   -5.5430    0.0000 C   0  0  1  0  0  0
    8.7840   -4.7180    0.0000 C   0  0  1  0  0  0
    7.3550   -4.7180    0.0000 C   0  0  1  0  0  0
    6.6400   -4.3050    0.0000 C   0  0  1  0  0  0
    7.3550   -5.5430    0.0000 O   0  0
    5.9260   -4.7180    0.0000 C   0  0  2  0  0  0
    6.6400   -5.9550    0.0000 C   0  0  1  0  0  0
    5.9260   -5.5430    0.0000 C   0  0  2  0  0  0
    5.2110   -4.3050    0.0000 O   0  0
    5.2110   -5.9550    0.0000 O   0  0
    6.6400   -6.7800    0.0000 C   0  0
    7.3550   -7.1930    0.0000 O   0  0
    6.6400   -3.4800    0.0000 O   0  0
    8.0690   -4.3050    0.0000 O   0  0
    9.4980   -3.4800    0.0000 O   0  0
   10.9270   -5.9550    0.0000 O   0  0
    8.0690   -5.9550    0.0000 C   0  0
    8.0690   -6.7800    0.0000 O   0  0
   10.9270   -4.3050    0.0000 O   0  0
   11.6420   -5.5430    0.0000 C   0  0
   12.3560   -5.9550    0.0000 C   0  0  1  0  0  0
   12.3560   -6.7800    0.0000 C   0  0  1  0  0  0
   13.0700   -7.1930    0.0000 C   0  0
   13.0700   -8.0180    0.0000 C   0  0
   13.7850   -8.4300    0.0000 C   0  0
   14.4990   -8.0180    0.0000 C   0  0
   15.2140   -8.4300    0.0000 C   0  0
   15.9280   -8.0180    0.0000 C   0  0
   16.6430   -8.4300    0.0000 C   0  0
   17.3570   -8.0180    0.0000 C   0  0
   11.6420   -7.1930    0.0000 O   0  0
   13.0700   -5.5430    0.0000 N   0  0
   13.7850   -5.9550    0.0000 C   0  0
   13.7850   -6.7800    0.0000 O   0  0
   14.4990   -5.5430    0.0000 C   0  0
   15.2140   -5.9550    0.0000 C   0  0
   15.9280   -5.5430    0.0000 C   0  0
   16.6430   -5.9550    0.0000 C   0  0
   17.3570   -5.5430    0.0000 C   0  0
   18.0720   -5.9550    0.0000 C   0  0
   18.7860   -5.5430    0.0000 C   0  0
    5.2110   -6.7800    0.0000 C   0  0  2  0  0  0
    4.4970   -7.1930    0.0000 C   0  0  1  0  0  0
    5.9260   -7.1930    0.0000 O   0  0
    4.4970   -8.0180    0.0000 C   0  0  2  0  0  0
    5.9260   -8.0180    0.0000 C   0  0  1  0  0  0
    5.2110   -8.4300    0.0000 C   0  0  2  0  0  0
    3.7820   -8.4300    0.0000 O   0  0
    5.2110   -9.2550    0.0000 O   0  0
    6.6400   -8.4300    0.0000 C   0  0
    6.6400   -9.2550    0.0000 O   0  0
    3.7820   -6.7800    0.0000 O   0  0
   18.0720   -8.4300    0.0000 C   0  0
   18.7860   -8.0180    0.0000 C   0  0
   19.5010   -8.4300    0.0000 C   0  0
   20.2150   -8.0180    0.0000 C   0  0
   20.9300   -8.4300    0.0000 C   0  0
   21.6440   -8.0180    0.0000 C   0  0
   19.5010   -5.9550    0.0000 C   0  0
   20.2150   -5.5430    0.0000 C   0  0
   20.9300   -5.9550    0.0000 C   0  0
   21.6440   -5.5430    0.0000 C   0  0
   22.3580   -8.4300    0.0000 C   0  0
    1.6390   -9.6680    0.0000 C   0  0
    1.6390  -10.4930    0.0000 O   0  0
    0.9240   -9.2550    0.0000 C   0  0
   22.3580   -5.9550    0.0000 C   0  0
   23.0730   -5.5430    0.0000 C   0  0
   23.7880   -5.9550    0.0000 C   0  0
   24.5020   -5.5430    0.0000 C   0  0
   25.2160   -5.9550    0.0000 C   0  0
   25.9310   -5.5430    0.0000 C   0  0
   26.6450   -5.9550    0.0000 C   0  0
   27.3600   -5.5430    0.0000 C   0  0
   28.0740   -5.9550    0.0000 C   0  0
   28.7890   -5.5430    0.0000 C   0  0
   29.5030   -5.9550    0.0000 C   0  0
   30.2180   -5.5430    0.0000 C   0  0
   30.9320   -5.9550    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1 63  1  6
  2  4  1  0
  2 11  1  1
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  6  1  0
  5  9  1  6
  6  8  1  6
  9 10  1  0
 11 79  1  0
 12 13  1  0
 12 14  1  0
 12 31  1  6
 13 15  1  0
 13 34  1  0
 14 16  1  0
 15 17  1  0
 15 30  1  6
 16 17  1  0
 16 32  1  6
 17 29  1  1
 18 19  1  0
 18 20  1  0
 18 29  1  6
 19 21  1  0
 19 28  1  1
 20 22  1  0
 21 23  1  0
 21 24  1  6
 22 23  1  0
 22 26  1  6
 23 25  1  6
 57 25  1  1
 26 27  1  0
 31 35  1  0
 32 33  1  0
 35 36  1  0
 36 37  1  0
 36 47  1  6
 37 38  1  0
 37 46  1  1
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 68  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 74  1  0
 57 58  1  0
 57 59  1  0
 58 60  1  0
 58 67  1  1
 59 61  1  0
 60 62  1  0
 60 63  1  6
 61 62  1  0
 61 65  1  6
 62 64  1  6
 65 66  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 78  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 82  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
M  END
> <Synonyms>
Tetrahexosylceramide (d18:1/25:0)

> <Source_Id>
HMDB04968

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahexosylceramide (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1
O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13174

> <Molecular_Formula>
C69H128N2O23

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1352.890793

$$$$

  SciTegic01210910592D

 45 45  0  0  1  0            999 V2000
   18.2080   -4.8900    0.0000 O   0  0
   18.9230   -5.3030    0.0000 C   0  0
   19.6370   -4.8900    0.0000 C   0  0  1  0  0  0
   19.6370   -4.0650    0.0000 C   0  0  1  0  0  0
   20.3520   -3.6530    0.0000 C   0  0
   20.3520   -2.8280    0.0000 C   0  0
   21.0660   -2.4150    0.0000 C   0  0
   21.0660   -1.5900    0.0000 C   0  0
   21.7810   -1.1780    0.0000 C   0  0
   21.7810   -0.3530    0.0000 C   0  0
   22.4950    0.0600    0.0000 C   0  0
   22.4950    0.8850    0.0000 C   0  0
   23.2100    1.2970    0.0000 C   0  0
   23.2100    2.1220    0.0000 C   0  0
   23.9240    2.5350    0.0000 C   0  0
   23.9240    3.3600    0.0000 C   0  0
   24.6380    3.7720    0.0000 C   0  0
   24.6380    4.5970    0.0000 C   0  0
   18.9230   -3.6530    0.0000 O   0  0
   20.3520   -5.3030    0.0000 N   0  0
   21.0660   -4.8900    0.0000 C   0  0
   21.0660   -4.0650    0.0000 O   0  0
   21.7810   -5.3030    0.0000 C   0  0
   22.4950   -4.8900    0.0000 C   0  0
   23.2100   -5.3030    0.0000 C   0  0
   23.9240   -4.8900    0.0000 C   0  0
   24.6380   -5.3030    0.0000 C   0  0
   25.3530   -4.8900    0.0000 C   0  0
   26.0670   -5.3030    0.0000 C   0  0
   26.7820   -4.8900    0.0000 C   0  0
   25.3530    5.0100    0.0000 C   0  0
   27.4960   -5.3030    0.0000 C   0  0
   28.2110   -4.8900    0.0000 C   0  0
   28.9250   -5.3030    0.0000 C   0  0
   17.4940   -5.3030    0.0000 C   0  0  1  0  0  0
   16.7790   -4.8900    0.0000 C   0  0  1  0  0  0
   17.4940   -6.1280    0.0000 O   0  0
   16.0650   -5.3030    0.0000 C   0  0  2  0  0  0
   16.7790   -6.5400    0.0000 C   0  0  1  0  0  0
   16.0650   -6.1280    0.0000 C   0  0  1  0  0  0
   15.3500   -4.8900    0.0000 O   0  0
   16.7790   -7.3650    0.0000 C   0  0
   16.0650   -7.7780    0.0000 O   0  0
   15.3500   -6.5400    0.0000 O   0  0
   16.7790   -4.0650    0.0000 O   0  0
  1  2  1  0
 35  1  1  6
  3  2  1  1
  3  4  1  0
  3 20  1  0
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/12:0)

> <Source_Id>
HMDB04969

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC

> <MMDid>
13175

> <Molecular_Formula>
C36H69NO8

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.502319

$$$$

  SciTegic01210910592D

 51 51  0  0  1  0            999 V2000
   -4.9690   -0.2960    0.0000 C   0  0  2  0  0  0
   -4.9690    0.5290    0.0000 C   0  0  2  0  0  0
   -4.2550    0.9420    0.0000 C   0  0  1  0  0  0
   -3.5400    0.5290    0.0000 C   0  0  2  0  0  0
   -3.5400   -0.2960    0.0000 C   0  0  1  0  0  0
   -4.2550   -0.7080    0.0000 O   0  0
   -5.6840   -0.7080    0.0000 C   0  0
   -2.8260   -0.7080    0.0000 O   0  0
   -4.2550    1.7670    0.0000 O   0  0
   -5.6840    0.9420    0.0000 O   0  0
   -2.8260    0.9420    0.0000 O   0  0
   -5.6840   -1.5330    0.0000 O   0  0
   -2.1120   -0.2960    0.0000 C   0  0
   -1.3970   -0.7080    0.0000 C   0  0  1  0  0  0
   -1.3970   -1.5330    0.0000 C   0  0  1  0  0  0
   -0.6830   -1.9460    0.0000 C   0  0
   -0.6830   -2.7710    0.0000 C   0  0
    0.0320   -3.1830    0.0000 C   0  0
    0.0320   -4.0080    0.0000 C   0  0
   -0.6830   -4.4210    0.0000 C   0  0
   -0.6830   -5.2460    0.0000 C   0  0
   -1.3970   -5.6580    0.0000 C   0  0
   -1.3970   -6.4830    0.0000 C   0  0
   -2.1120   -6.8960    0.0000 C   0  0
   -2.1120   -7.7210    0.0000 C   0  0
   -2.8260   -8.1330    0.0000 C   0  0
   -2.8260   -8.9580    0.0000 C   0  0
   -3.5400   -9.3710    0.0000 C   0  0
   -3.5400  -10.1960    0.0000 C   0  0
   -4.2550  -10.6080    0.0000 C   0  0
   -0.6830   -0.2960    0.0000 N   0  0
    0.0320   -0.7080    0.0000 C   0  0
    0.7460   -0.2960    0.0000 C   0  0
    1.4610   -0.7080    0.0000 C   0  0
    2.1750   -0.2960    0.0000 C   0  0
    2.8900   -0.7080    0.0000 C   0  0
    3.6040   -0.2960    0.0000 C   0  0
    4.3190   -0.7080    0.0000 C   0  0
    5.0330   -0.2960    0.0000 C   0  0
    5.7480   -0.7080    0.0000 C   0  0
    5.7480   -1.5330    0.0000 C   0  0
    5.0330   -1.9460    0.0000 C   0  0
    4.3190   -1.5330    0.0000 C   0  0
    3.6040   -1.9460    0.0000 C   0  0
    2.8900   -1.5330    0.0000 C   0  0
    2.1750   -1.9460    0.0000 C   0  0
    1.4610   -1.5330    0.0000 C   0  0
    0.7460   -1.9460    0.0000 C   0  0
    0.7460   -2.7710    0.0000 C   0  0
    0.0320   -1.5330    0.0000 O   0  0
   -2.1120   -1.9460    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2 10  1  1
  3  4  1  0
  3  9  1  6
  4  5  1  0
  4 11  1  1
  5  6  1  0
  5  8  1  6
  7 12  1  0
  8 13  1  0
 14 13  1  6
 14 15  1  0
 14 31  1  0
 15 16  1  0
 15 51  1  1
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 32 50  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/9Z-18:1)

> <Source_Id>
HMDB04970

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/9Z-18:1)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13176

> <Molecular_Formula>
C42H79NO8

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.580569

$$$$

  SciTegic01210910592D

 49 49  0  0  1  0            999 V2000
   19.6110   -4.9620    0.0000 O   0  0
   20.3260   -5.3740    0.0000 C   0  0
   21.0400   -4.9620    0.0000 C   0  0  1  0  0  0
   21.0400   -4.1360    0.0000 C   0  0  1  0  0  0
   21.7550   -3.7240    0.0000 C   0  0
   21.7550   -2.8990    0.0000 C   0  0
   22.4690   -2.4860    0.0000 C   0  0
   22.4690   -1.6620    0.0000 C   0  0
   23.1840   -1.2490    0.0000 C   0  0
   23.1840   -0.4240    0.0000 C   0  0
   23.8980   -0.0120    0.0000 C   0  0
   23.8980    0.8140    0.0000 C   0  0
   24.6130    1.2260    0.0000 C   0  0
   24.6130    2.0510    0.0000 C   0  0
   25.3270    2.4640    0.0000 C   0  0
   25.3270    3.2880    0.0000 C   0  0
   26.0420    3.7010    0.0000 C   0  0
   26.0420    4.5260    0.0000 C   0  0
   20.3260   -3.7240    0.0000 O   0  0
   21.7550   -5.3740    0.0000 N   0  0
   22.4690   -4.9620    0.0000 C   0  0
   22.4690   -4.1360    0.0000 O   0  0
   23.1840   -5.3740    0.0000 C   0  0
   23.8980   -4.9620    0.0000 C   0  0
   24.6130   -5.3740    0.0000 C   0  0
   25.3270   -4.9620    0.0000 C   0  0
   26.0420   -5.3740    0.0000 C   0  0
   26.7560   -4.9620    0.0000 C   0  0
   27.4700   -5.3740    0.0000 C   0  0
   28.1850   -4.9620    0.0000 C   0  0
   26.7560    4.9380    0.0000 C   0  0
   28.9000   -5.3740    0.0000 C   0  0
   29.6140   -4.9620    0.0000 C   0  0
   30.3280   -5.3740    0.0000 C   0  0
   18.8970   -5.3740    0.0000 C   0  0  1  0  0  0
   18.1820   -4.9620    0.0000 C   0  0  1  0  0  0
   18.8970   -6.1990    0.0000 O   0  0
   17.4680   -5.3740    0.0000 C   0  0  2  0  0  0
   18.1820   -6.6120    0.0000 C   0  0  1  0  0  0
   17.4680   -6.1990    0.0000 C   0  0  1  0  0  0
   16.7540   -4.9620    0.0000 O   0  0
   18.1820   -7.4360    0.0000 C   0  0
   17.4680   -7.8490    0.0000 O   0  0
   16.7540   -6.6120    0.0000 O   0  0
   18.1820   -4.1360    0.0000 O   0  0
   31.0430   -4.9620    0.0000 C   0  0
   31.7570   -5.3740    0.0000 C   0  0
   32.4720   -4.9620    0.0000 C   0  0
   33.1860   -5.3740    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/16:0)

> <Source_Id>
HMDB04971

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13177

> <Molecular_Formula>
C40H77NO8

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.564919

$$$$

  SciTegic01210910592D

 51 51  0  0  1  0            999 V2000
   20.3980   -4.9940    0.0000 O   0  0
   21.1130   -5.4060    0.0000 C   0  0
   21.8270   -4.9940    0.0000 C   0  0  1  0  0  0
   21.8270   -4.1690    0.0000 C   0  0  1  0  0  0
   22.5420   -3.7560    0.0000 C   0  0
   22.5420   -2.9320    0.0000 C   0  0
   23.2560   -2.5190    0.0000 C   0  0
   23.2560   -1.6940    0.0000 C   0  0
   23.9710   -1.2820    0.0000 C   0  0
   23.9710   -0.4560    0.0000 C   0  0
   24.6850   -0.0440    0.0000 C   0  0
   24.6850    0.7810    0.0000 C   0  0
   25.4000    1.1940    0.0000 C   0  0
   25.4000    2.0180    0.0000 C   0  0
   26.1140    2.4310    0.0000 C   0  0
   26.1140    3.2560    0.0000 C   0  0
   26.8290    3.6680    0.0000 C   0  0
   26.8290    4.4940    0.0000 C   0  0
   21.1130   -3.7560    0.0000 O   0  0
   22.5420   -5.4060    0.0000 N   0  0
   23.2560   -4.9940    0.0000 C   0  0
   23.2560   -4.1690    0.0000 O   0  0
   23.9710   -5.4060    0.0000 C   0  0
   24.6850   -4.9940    0.0000 C   0  0
   25.4000   -5.4060    0.0000 C   0  0
   26.1140   -4.9940    0.0000 C   0  0
   26.8290   -5.4060    0.0000 C   0  0
   27.5430   -4.9940    0.0000 C   0  0
   28.2580   -5.4060    0.0000 C   0  0
   28.9720   -4.9940    0.0000 C   0  0
   27.5430    4.9060    0.0000 C   0  0
   29.6870   -5.4060    0.0000 C   0  0
   30.4010   -4.9940    0.0000 C   0  0
   31.1160   -5.4060    0.0000 C   0  0
   19.6840   -5.4060    0.0000 C   0  0  1  0  0  0
   18.9700   -4.9940    0.0000 C   0  0  1  0  0  0
   19.6840   -6.2320    0.0000 O   0  0
   18.2550   -5.4060    0.0000 C   0  0  2  0  0  0
   18.9700   -6.6440    0.0000 C   0  0  1  0  0  0
   18.2550   -6.2320    0.0000 C   0  0  1  0  0  0
   17.5410   -4.9940    0.0000 O   0  0
   18.9700   -7.4690    0.0000 C   0  0
   18.2550   -7.8820    0.0000 O   0  0
   17.5410   -6.6440    0.0000 O   0  0
   18.9700   -4.1690    0.0000 O   0  0
   31.8300   -4.9940    0.0000 C   0  0
   32.5440   -5.4060    0.0000 C   0  0
   33.2590   -4.9940    0.0000 C   0  0
   33.9730   -5.4060    0.0000 C   0  0
   34.6880   -4.9940    0.0000 C   0  0
   35.4020   -5.4060    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/18:0)

> <Source_Id>
HMDB04972

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13178

> <Molecular_Formula>
C42H81NO8

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.596219

$$$$

  SciTegic01210910592D

 53 53  0  0  1  0            999 V2000
   21.2340   -5.0250    0.0000 O   0  0
   21.9480   -5.4370    0.0000 C   0  0
   22.6630   -5.0250    0.0000 C   0  0  1  0  0  0
   22.6630   -4.2000    0.0000 C   0  0  1  0  0  0
   23.3770   -3.7870    0.0000 C   0  0
   23.3770   -2.9620    0.0000 C   0  0
   24.0920   -2.5500    0.0000 C   0  0
   24.0920   -1.7250    0.0000 C   0  0
   24.8060   -1.3120    0.0000 C   0  0
   24.8060   -0.4870    0.0000 C   0  0
   25.5210   -0.0750    0.0000 C   0  0
   25.5210    0.7500    0.0000 C   0  0
   26.2350    1.1630    0.0000 C   0  0
   26.2350    1.9880    0.0000 C   0  0
   26.9500    2.4000    0.0000 C   0  0
   26.9500    3.2250    0.0000 C   0  0
   27.6640    3.6380    0.0000 C   0  0
   27.6640    4.4630    0.0000 C   0  0
   21.9480   -3.7870    0.0000 O   0  0
   23.3770   -5.4370    0.0000 N   0  0
   24.0920   -5.0250    0.0000 C   0  0
   24.0920   -4.2000    0.0000 O   0  0
   24.8060   -5.4370    0.0000 C   0  0
   25.5210   -5.0250    0.0000 C   0  0
   26.2350   -5.4370    0.0000 C   0  0
   26.9500   -5.0250    0.0000 C   0  0
   27.6640   -5.4370    0.0000 C   0  0
   28.3790   -5.0250    0.0000 C   0  0
   29.0930   -5.4370    0.0000 C   0  0
   29.8080   -5.0250    0.0000 C   0  0
   28.3790    4.8750    0.0000 C   0  0
   30.5220   -5.4370    0.0000 C   0  0
   31.2370   -5.0250    0.0000 C   0  0
   31.9510   -5.4370    0.0000 C   0  0
   20.5200   -5.4370    0.0000 C   0  0  1  0  0  0
   19.8050   -5.0250    0.0000 C   0  0  1  0  0  0
   20.5200   -6.2620    0.0000 O   0  0
   19.0910   -5.4370    0.0000 C   0  0  2  0  0  0
   19.8050   -6.6750    0.0000 C   0  0  1  0  0  0
   19.0910   -6.2620    0.0000 C   0  0  1  0  0  0
   18.3760   -5.0250    0.0000 O   0  0
   19.8050   -7.5000    0.0000 C   0  0
   19.0910   -7.9120    0.0000 O   0  0
   18.3760   -6.6750    0.0000 O   0  0
   19.8050   -4.2000    0.0000 O   0  0
   32.6660   -5.0250    0.0000 C   0  0
   33.3800   -5.4370    0.0000 C   0  0
   34.0940   -5.0250    0.0000 C   0  0
   34.8090   -5.4370    0.0000 C   0  0
   35.5230   -5.0250    0.0000 C   0  0
   36.2380   -5.4370    0.0000 C   0  0
   36.9520   -5.0250    0.0000 C   0  0
   37.6670   -5.4370    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  3  2  1  1
  3  4  1  0
  3 20  1  0
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/20:0)

> <Source_Id>
HMDB04973

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13179

> <Molecular_Formula>
C44H85NO8

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.627519

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   22.1130   -5.0540    0.0000 O   0  0
   22.8270   -5.4660    0.0000 C   0  0
   23.5420   -5.0540    0.0000 C   0  0  1  0  0  0
   23.5420   -4.2290    0.0000 C   0  0  1  0  0  0
   24.2560   -3.8160    0.0000 C   0  0
   24.2560   -2.9910    0.0000 C   0  0
   24.9710   -2.5790    0.0000 C   0  0
   24.9710   -1.7540    0.0000 C   0  0
   25.6850   -1.3410    0.0000 C   0  0
   25.6850   -0.5160    0.0000 C   0  0
   26.4000   -0.1040    0.0000 C   0  0
   26.4000    0.7210    0.0000 C   0  0
   27.1140    1.1340    0.0000 C   0  0
   27.1140    1.9590    0.0000 C   0  0
   27.8280    2.3710    0.0000 C   0  0
   27.8280    3.1960    0.0000 C   0  0
   28.5430    3.6090    0.0000 C   0  0
   28.5430    4.4340    0.0000 C   0  0
   22.8270   -3.8160    0.0000 O   0  0
   24.2560   -5.4660    0.0000 N   0  0
   24.9710   -5.0540    0.0000 C   0  0
   24.9710   -4.2290    0.0000 O   0  0
   25.6850   -5.4660    0.0000 C   0  0
   26.4000   -5.0540    0.0000 C   0  0
   27.1140   -5.4660    0.0000 C   0  0
   27.8280   -5.0540    0.0000 C   0  0
   28.5430   -5.4660    0.0000 C   0  0
   29.2580   -5.0540    0.0000 C   0  0
   29.9720   -5.4660    0.0000 C   0  0
   30.6860   -5.0540    0.0000 C   0  0
   29.2580    4.8460    0.0000 C   0  0
   31.4010   -5.4660    0.0000 C   0  0
   32.1150   -5.0540    0.0000 C   0  0
   32.8300   -5.4660    0.0000 C   0  0
   21.3980   -5.4660    0.0000 C   0  0  1  0  0  0
   20.6840   -5.0540    0.0000 C   0  0  1  0  0  0
   21.3980   -6.2910    0.0000 O   0  0
   19.9690   -5.4660    0.0000 C   0  0  2  0  0  0
   20.6840   -6.7040    0.0000 C   0  0  1  0  0  0
   19.9690   -6.2910    0.0000 C   0  0  1  0  0  0
   19.2550   -5.0540    0.0000 O   0  0
   20.6840   -7.5290    0.0000 C   0  0
   19.9690   -7.9410    0.0000 O   0  0
   19.2550   -6.7040    0.0000 O   0  0
   20.6840   -4.2290    0.0000 O   0  0
   33.5440   -5.0540    0.0000 C   0  0
   34.2590   -5.4660    0.0000 C   0  0
   34.9730   -5.0540    0.0000 C   0  0
   35.6880   -5.4660    0.0000 C   0  0
   36.4020   -5.0540    0.0000 C   0  0
   37.1170   -5.4660    0.0000 C   0  0
   37.8310   -5.0540    0.0000 C   0  0
   38.5460   -5.4660    0.0000 C   0  0
   39.2600   -5.0540    0.0000 C   0  0
   39.9740   -5.4660    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  3  2  1  1
  3  4  1  0
  3 20  1  0
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/22:0)

> <Source_Id>
HMDB04974

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13180

> <Molecular_Formula>
C46H89NO8

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.658819

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   19.4310   -3.8090    0.0000 O   0  0
   20.1460   -3.3970    0.0000 C   0  0
   20.8600   -3.8090    0.0000 C   0  0  1  0  0  0
   20.8600   -4.6340    0.0000 C   0  0  1  0  0  0
   21.5750   -5.0470    0.0000 C   0  0
   21.5750   -5.8720    0.0000 C   0  0
   22.2890   -6.2840    0.0000 C   0  0
   23.0040   -5.8720    0.0000 C   0  0
   23.7180   -6.2840    0.0000 C   0  0
   24.4330   -5.8720    0.0000 C   0  0
   25.1470   -6.2840    0.0000 C   0  0
   25.8620   -5.8720    0.0000 C   0  0
   26.5760   -6.2840    0.0000 C   0  0
   27.2910   -5.8720    0.0000 C   0  0
   28.0050   -6.2840    0.0000 C   0  0
   28.7200   -5.8720    0.0000 C   0  0
   29.4340   -6.2840    0.0000 C   0  0
   30.1480   -5.8720    0.0000 C   0  0
   20.1460   -5.0470    0.0000 O   0  0
   21.5750   -3.3970    0.0000 N   0  0
   22.2890   -3.8090    0.0000 C   0  0
   22.2890   -4.6340    0.0000 O   0  0
   23.0040   -3.3970    0.0000 C   0  0
   23.7180   -3.8090    0.0000 C   0  0
   24.4330   -3.3970    0.0000 C   0  0
   25.1470   -3.8090    0.0000 C   0  0
   25.8620   -3.3970    0.0000 C   0  0
   26.5760   -3.8090    0.0000 C   0  0
   27.2910   -3.3970    0.0000 C   0  0
   28.0050   -3.8090    0.0000 C   0  0
   28.7200   -3.3970    0.0000 C   0  0
   29.4340   -3.8090    0.0000 C   0  0
   30.1480   -3.3970    0.0000 C   0  0
   18.7170   -3.3970    0.0000 C   0  0  1  0  0  0
   18.7170   -2.5720    0.0000 C   0  0  1  0  0  0
   18.0020   -3.8090    0.0000 O   0  0
   18.0020   -2.1590    0.0000 C   0  0  2  0  0  0
   17.2880   -3.3970    0.0000 C   0  0  1  0  0  0
   17.2880   -2.5720    0.0000 C   0  0  1  0  0  0
   18.0020   -1.3340    0.0000 O   0  0
   16.5740   -3.8090    0.0000 C   0  0
   15.8590   -3.3970    0.0000 O   0  0
   16.5740   -2.1590    0.0000 O   0  0
   19.4310   -2.1590    0.0000 O   0  0
   30.8630   -3.8090    0.0000 C   0  0
   31.5770   -3.3970    0.0000 C   0  0
   30.8630   -6.2840    0.0000 C   0  0
   32.2920   -3.8090    0.0000 C   0  0
   32.2920   -4.6340    0.0000 C   0  0
   31.5770   -5.0470    0.0000 C   0  0
   30.8630   -4.6340    0.0000 C   0  0
   30.1480   -5.0470    0.0000 C   0  0
   29.4340   -4.6340    0.0000 C   0  0
   28.7200   -5.0470    0.0000 C   0  0
   28.0050   -4.6340    0.0000 C   0  0
   27.2910   -5.0470    0.0000 C   0  0
   26.5760   -4.6340    0.0000 C   0  0
  1  2  1  0
 34  1  1  6
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 47  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 45  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 35 44  1  1
 36 38  1  0
 37 39  1  0
 37 40  1  6
 38 39  1  0
 38 41  1  6
 39 43  1  1
 41 42  1  0
 45 46  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/24:1(15Z))

> <Source_Id>
HMDB04975

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13181

> <Molecular_Formula>
C48H91NO8

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.674469

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   20.1420   -3.2900    0.0000 O   0  0
   20.8560   -2.8780    0.0000 C   0  0
   21.5710   -3.2900    0.0000 C   0  0  1  0  0  0
   21.5710   -4.1150    0.0000 C   0  0  1  0  0  0
   22.2860   -4.5280    0.0000 C   0  0
   22.2860   -5.3530    0.0000 C   0  0
   23.0000   -5.7650    0.0000 C   0  0
   23.7140   -5.3530    0.0000 C   0  0
   24.4290   -5.7650    0.0000 C   0  0
   25.1430   -5.3530    0.0000 C   0  0
   25.8580   -5.7650    0.0000 C   0  0
   26.5720   -5.3530    0.0000 C   0  0
   27.2870   -5.7650    0.0000 C   0  0
   28.0010   -5.3530    0.0000 C   0  0
   28.7160   -5.7650    0.0000 C   0  0
   29.4300   -5.3530    0.0000 C   0  0
   30.1450   -5.7650    0.0000 C   0  0
   30.8590   -5.3530    0.0000 C   0  0
   20.8560   -4.5280    0.0000 O   0  0
   22.2860   -2.8780    0.0000 N   0  0
   23.0000   -3.2900    0.0000 C   0  0
   23.0000   -4.1150    0.0000 O   0  0
   23.7140   -2.8780    0.0000 C   0  0
   24.4290   -3.2900    0.0000 C   0  0
   25.1430   -2.8780    0.0000 C   0  0
   25.8580   -3.2900    0.0000 C   0  0
   26.5720   -2.8780    0.0000 C   0  0
   27.2870   -3.2900    0.0000 C   0  0
   28.0010   -2.8780    0.0000 C   0  0
   28.7160   -3.2900    0.0000 C   0  0
   31.5740   -5.7650    0.0000 C   0  0
   29.4300   -2.8780    0.0000 C   0  0
   30.1450   -3.2900    0.0000 C   0  0
   30.8590   -2.8780    0.0000 C   0  0
   19.4280   -2.8780    0.0000 C   0  0  1  0  0  0
   19.4280   -2.0530    0.0000 C   0  0  1  0  0  0
   18.7130   -3.2900    0.0000 O   0  0
   18.7130   -1.6400    0.0000 C   0  0  2  0  0  0
   17.9990   -2.8780    0.0000 C   0  0  1  0  0  0
   17.9990   -2.0530    0.0000 C   0  0  1  0  0  0
   18.7130   -0.8150    0.0000 O   0  0
   17.2840   -3.2900    0.0000 C   0  0
   16.5700   -2.8780    0.0000 O   0  0
   17.2840   -1.6400    0.0000 O   0  0
   20.1420   -1.6400    0.0000 O   0  0
   31.5740   -3.2900    0.0000 C   0  0
   32.2880   -2.8780    0.0000 C   0  0
   33.0020   -3.2900    0.0000 C   0  0
   33.7170   -2.8780    0.0000 C   0  0
   34.4320   -3.2900    0.0000 C   0  0
   34.4320   -4.1150    0.0000 C   0  0
   33.7170   -4.5280    0.0000 C   0  0
   33.0020   -4.1150    0.0000 C   0  0
   32.2880   -4.5280    0.0000 C   0  0
   31.5740   -4.1150    0.0000 C   0  0
   30.8590   -4.5280    0.0000 C   0  0
   30.1450   -4.1150    0.0000 C   0  0
   29.4300   -4.5280    0.0000 C   0  0
   28.7160   -4.1150    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/26:1(17Z))

> <Source_Id>
HMDB04976

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13182

> <Molecular_Formula>
C50H95NO8

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.705769

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   23.9820   -5.1080    0.0000 O   0  0
   24.6960   -5.5200    0.0000 C   0  0
   25.4110   -5.1080    0.0000 C   0  0  1  0  0  0
   25.4110   -4.2830    0.0000 C   0  0  1  0  0  0
   26.1260   -3.8700    0.0000 C   0  0
   26.1260   -3.0450    0.0000 C   0  0
   26.8400   -2.6330    0.0000 C   0  0
   26.8400   -1.8080    0.0000 C   0  0
   27.5540   -1.3950    0.0000 C   0  0
   27.5540   -0.5700    0.0000 C   0  0
   28.2690   -0.1580    0.0000 C   0  0
   28.2690    0.6670    0.0000 C   0  0
   28.9830    1.0800    0.0000 C   0  0
   28.9830    1.9050    0.0000 C   0  0
   29.6980    2.3170    0.0000 C   0  0
   29.6980    3.1420    0.0000 C   0  0
   30.4120    3.5550    0.0000 C   0  0
   30.4120    4.3800    0.0000 C   0  0
   24.6960   -3.8700    0.0000 O   0  0
   26.1260   -5.5200    0.0000 N   0  0
   26.8400   -5.1080    0.0000 C   0  0
   26.8400   -4.2830    0.0000 O   0  0
   27.5540   -5.5200    0.0000 C   0  0
   28.2690   -5.1080    0.0000 C   0  0
   28.9830   -5.5200    0.0000 C   0  0
   29.6980   -5.1080    0.0000 C   0  0
   30.4120   -5.5200    0.0000 C   0  0
   31.1270   -5.1080    0.0000 C   0  0
   31.8410   -5.5200    0.0000 C   0  0
   32.5560   -5.1080    0.0000 C   0  0
   31.1270    4.7920    0.0000 C   0  0
   33.2700   -5.5200    0.0000 C   0  0
   33.9850   -5.1080    0.0000 C   0  0
   34.6990   -5.5200    0.0000 C   0  0
   23.2680   -5.5200    0.0000 C   0  0  1  0  0  0
   22.5530   -5.1080    0.0000 C   0  0  1  0  0  0
   23.2680   -6.3450    0.0000 O   0  0
   21.8390   -5.5200    0.0000 C   0  0  2  0  0  0
   22.5530   -6.7580    0.0000 C   0  0  1  0  0  0
   21.8390   -6.3450    0.0000 C   0  0  1  0  0  0
   21.1240   -5.1080    0.0000 O   0  0
   22.5530   -7.5830    0.0000 C   0  0
   21.8390   -7.9950    0.0000 O   0  0
   21.1240   -6.7580    0.0000 O   0  0
   22.5530   -4.2830    0.0000 O   0  0
   35.4140   -5.1080    0.0000 C   0  0
   36.1280   -5.5200    0.0000 C   0  0
   36.8420   -5.1080    0.0000 C   0  0
   37.5570   -5.5200    0.0000 C   0  0
   38.2720   -5.1080    0.0000 C   0  0
   38.9860   -5.5200    0.0000 C   0  0
   39.7000   -5.1080    0.0000 C   0  0
   40.4150   -5.5200    0.0000 C   0  0
   41.1290   -5.1080    0.0000 C   0  0
   41.8440   -5.5200    0.0000 C   0  0
   42.5580   -5.1080    0.0000 C   0  0
   43.2730   -5.5200    0.0000 C   0  0
   43.9870   -5.1080    0.0000 C   0  0
   44.7020   -5.5200    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  2  3  1  0
  3  4  1  0
  3 20  1  1
  4  5  1  0
  4 19  1  6
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/26:0)

> <Source_Id>
HMDB04977

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13183

> <Molecular_Formula>
C50H97NO8

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.721419

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
    5.4810    2.1190    0.0000 O   0  0
    6.1960    3.3570    0.0000 O   0  0
    3.3380    3.3570    0.0000 O   0  0
    3.3380    1.7070    0.0000 O   0  0
    4.7670    4.1820    0.0000 O   0  0
    4.0520    0.4690    0.0000 O   0  0
    6.9100    4.5940    0.0000 O   0  0
    9.0540    4.1820    0.0000 O   0  0
    8.3390    2.9440    0.0000 N   0  0
    4.0520    2.9440    0.0000 C   0  0
    4.0520    2.1190    0.0000 C   0  0  1  0  0  0
    4.7670    3.3570    0.0000 C   0  0
    4.7670    1.7070    0.0000 C   0  0  1  0  0  0
    5.4810    2.9440    0.0000 C   0  0  1  0  0  0
    4.7670    0.8820    0.0000 C   0  0
    6.9100    2.9440    0.0000 C   0  0
    7.6250    3.3570    0.0000 C   0  0  1  0  0  0
    7.6250    4.1820    0.0000 C   0  0  1  0  0  0
   16.1980    3.3570    0.0000 C   0  0
   15.4840    2.9440    0.0000 C   0  0
   16.9130    2.9440    0.0000 C   0  0
   14.7690    3.3570    0.0000 C   0  0
   17.6270    3.3570    0.0000 C   0  0
   14.0550    2.9440    0.0000 C   0  0
   18.3420    2.9440    0.0000 C   0  0
   13.3400    3.3570    0.0000 C   0  0
   19.0560    3.3570    0.0000 C   0  0
   12.6260    2.9440    0.0000 C   0  0
   19.7710    2.9440    0.0000 C   0  0
   11.9110    3.3570    0.0000 C   0  0
   11.1970    2.9440    0.0000 C   0  0
   20.4850    3.3570    0.0000 C   0  0
   10.4820    3.3570    0.0000 C   0  0
   21.2000    2.9440    0.0000 C   0  0
    9.7680    2.9440    0.0000 C   0  0
    9.0540    3.3570    0.0000 C   0  0
    8.3390    4.5940    0.0000 C   0  0
   21.9140    3.3570    0.0000 C   0  0
   22.6280    2.9440    0.0000 C   0  0
    9.7680    7.8940    0.0000 C   0  0
   10.4820    8.3070    0.0000 C   0  0
    9.7680    7.0690    0.0000 C   0  0
   10.4820    9.1320    0.0000 C   0  0
    9.0540    6.6570    0.0000 C   0  0
    9.0540    5.8320    0.0000 C   0  0
   11.1970    9.5440    0.0000 C   0  0
    8.3390    5.4190    0.0000 C   0  0
   11.1970   10.3690    0.0000 C   0  0
   23.3430    3.3570    0.0000 C   0  0
   11.9110   10.7820    0.0000 C   0  0
   24.0570    2.9440    0.0000 C   0  0
   11.9110   11.6070    0.0000 C   0  0
   12.6260   12.0190    0.0000 C   0  0
   24.7720    3.3570    0.0000 C   0  0
   12.6260   12.8440    0.0000 C   0  0
   25.4860    2.9440    0.0000 C   0  0
   13.3400   13.2570    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 14  2  1  6
  2 16  1  0
  3 10  1  0
 11  4  1  1
  5 12  1  0
  6 15  1  0
 18  7  1  6
  8 36  2  0
 17  9  1  1
  9 36  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  6
 16 17  1  0
 17 18  1  0
 18 37  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 32  1  0
 30 31  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 38  1  0
 35 36  1  0
 37 47  2  0
 38 39  1  0
 39 49  1  0
 40 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 46  1  0
 44 45  1  0
 45 47  1  0
 46 48  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 54  1  0
 52 53  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/24:0)
LMSP0501AA09

> <Source_Id>
HMDB04978
LMSP0501AA09

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13184

> <Molecular_Formula>
C48H93NO8

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.690119

$$$$

  SciTegic01210910592D

 58 58  0  0  1  0            999 V2000
   20.3730   -2.1430    0.0000 O   0  0
   21.0880   -1.7310    0.0000 C   0  0
   21.8020   -2.1430    0.0000 C   0  0  1  0  0  0
   21.8020   -2.9680    0.0000 C   0  0  1  0  0  0
   22.5160   -3.3810    0.0000 C   0  0
   22.5160   -4.2060    0.0000 C   0  0
   23.2310   -4.6180    0.0000 C   0  0
   23.9460   -4.2060    0.0000 C   0  0
   24.6600   -4.6180    0.0000 C   0  0
   25.3740   -4.2060    0.0000 C   0  0
   26.0890   -4.6180    0.0000 C   0  0
   26.8030   -4.2060    0.0000 C   0  0
   27.5180   -4.6180    0.0000 C   0  0
   28.2320   -4.2060    0.0000 C   0  0
   28.9470   -4.6180    0.0000 C   0  0
   29.6610   -4.2060    0.0000 C   0  0
   30.3760   -4.6180    0.0000 C   0  0
   31.0900   -4.2060    0.0000 C   0  0
   21.0880   -3.3810    0.0000 O   0  0
   22.5160   -1.7310    0.0000 N   0  0
   23.2310   -2.1430    0.0000 C   0  0
   23.2310   -2.9680    0.0000 O   0  0
   23.9460   -1.7310    0.0000 C   0  0
   24.6600   -2.1430    0.0000 C   0  0
   25.3740   -1.7310    0.0000 C   0  0
   26.0890   -2.1430    0.0000 C   0  0
   26.8030   -1.7310    0.0000 C   0  0
   27.5180   -2.1430    0.0000 C   0  0
   28.2320   -1.7310    0.0000 C   0  0
   28.9470   -2.1430    0.0000 C   0  0
   31.8050   -4.6180    0.0000 C   0  0
   29.6610   -1.7310    0.0000 C   0  0
   30.3760   -2.1430    0.0000 C   0  0
   31.0900   -1.7310    0.0000 C   0  0
   19.6590   -1.7310    0.0000 C   0  0  1  0  0  0
   19.6590   -0.9060    0.0000 C   0  0  1  0  0  0
   18.9440   -2.1430    0.0000 O   0  0
   18.9440   -0.4930    0.0000 C   0  0  2  0  0  0
   18.2300   -1.7310    0.0000 C   0  0  1  0  0  0
   18.2300   -0.9060    0.0000 C   0  0  1  0  0  0
   18.9440    0.3320    0.0000 O   0  0
   17.5150   -2.1430    0.0000 C   0  0
   16.8010   -1.7310    0.0000 O   0  0
   17.5150   -0.4930    0.0000 O   0  0
   20.3730   -0.4930    0.0000 O   0  0
   31.8050   -2.1430    0.0000 C   0  0
   32.5190   -1.7310    0.0000 C   0  0
   33.2340   -2.1430    0.0000 C   0  0
   33.9480   -1.7310    0.0000 C   0  0
   34.6620   -2.1430    0.0000 C   0  0
   35.3770   -1.7310    0.0000 C   0  0
   36.0920   -2.1430    0.0000 C   0  0
   36.8060   -1.7310    0.0000 C   0  0
   37.5200   -2.1430    0.0000 C   0  0
   38.2350   -1.7310    0.0000 C   0  0
   38.9490   -2.1430    0.0000 C   0  0
   39.6640   -1.7310    0.0000 C   0  0
   40.3780   -2.1430    0.0000 C   0  0
  1  2  1  0
 35  1  1  6
  2  3  1  0
  3  4  1  0
  3 20  1  6
  4  5  1  0
  4 19  1  1
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 36 45  1  1
 37 39  1  0
 38 40  1  0
 38 41  1  6
 39 40  1  0
 39 42  1  6
 40 44  1  1
 42 43  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
Glucosylceramide (d18:1/25:0)

> <Source_Id>
HMDB04979

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide (d18:1/25:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
13185

> <Molecular_Formula>
C49H95NO8

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.705769

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   18.9410   -1.6930    0.0000 O   0  0
   20.3700   -1.6930    0.0000 O   0  0
   16.0830   -3.3430    0.0000 C   0  0
   15.3690   -2.9300    0.0000 C   0  0
   16.7980   -2.9300    0.0000 C   0  0
   14.6540   -3.3430    0.0000 C   0  0
   17.5120   -3.3430    0.0000 C   0  0
   13.9400   -2.9300    0.0000 C   0  0
   18.9410   -3.3430    0.0000 C   0  0
   18.2270   -2.9300    0.0000 C   0  0
   19.6560   -2.9300    0.0000 C   0  0
   19.6560   -2.1050    0.0000 C   0  0
  1 12  1  0
  2 12  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 10  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Synonyms>
trans-4-Decenoic acid
LMFA01030031

> <Source_Id>
HMDB04980
LMFA01030031

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-4-Decenoic acid

> <Canonical_Smiles>
CCCCC\C=C\CCC(=O)O

> <MMDid>
13186

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   20.2820   -6.6870    0.0000 O   0  0
   19.5680   -7.9240    0.0000 O   0  0
   18.1390   -4.6240    0.0000 C   0  0
   17.4250   -4.2120    0.0000 C   0  0
   18.8540   -4.2120    0.0000 C   0  0
   16.7100   -4.6240    0.0000 C   0  0
   19.5680   -4.6240    0.0000 C   0  0
   15.9960   -4.2120    0.0000 C   0  0
   18.8540   -5.8620    0.0000 C   0  0
   19.5680   -5.4500    0.0000 C   0  0
   18.8540   -6.6870    0.0000 C   0  0
   19.5680   -7.1000    0.0000 C   0  0
  1 12  1  0
  2 12  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 10  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Synonyms>
cis-4-Decenoic acid
LMFA01030199

> <Source_Id>
HMDB04981
LMFA01030199

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
cis-4-Decenoic acid

> <Canonical_Smiles>
CCCCC\C=C/CCC(=O)O

> <MMDid>
13187

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    1.2660   -1.3450    0.0000 O   0  0
    0.5520   -1.7570    0.0000 C   0  0
   -0.1630   -1.3450    0.0000 C   0  0
   -0.8770   -1.7570    0.0000 C   0  0
   -1.5920   -1.3450    0.0000 C   0  0
   -1.5920   -0.5200    0.0000 C   0  0
   -0.8770   -0.1070    0.0000 C   0  0
   -0.1630   -0.5200    0.0000 C   0  0
    0.5520   -0.1070    0.0000 C   0  0
    0.5520    0.7180    0.0000 O   0  0
    0.5520   -2.5820    0.0000 O   0  0
    1.2660   -0.5200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  2  0
M  END
> <Synonyms>
cis-4-Octenedioic acid

> <Source_Id>
HMDB04982

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-4-Octenedioic acid

> <Canonical_Smiles>
OC(=O)CC\C=C/CCC(=O)O

> <MMDid>
13188

> <Molecular_Formula>
C8H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.07356

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   20.6330   -8.0500    0.0000 O   0  0
   22.7760   -7.6380    0.0000 O   0  0
   22.0620   -8.0500    0.0000 O   0  0
   24.9200   -5.5760    0.0000 O   0  0
   25.6340   -6.8130    0.0000 O   0  0
   22.0620   -6.4000    0.0000 N   0  0
   17.7750   -6.4000    0.0000 N   0  0
   24.2050   -7.6380    0.0000 N   0  0
   20.6330   -6.4000    0.0000 C   0  0
   21.3470   -6.8130    0.0000 C   0  0  1  0  0  0
   19.9180   -6.8130    0.0000 C   0  0
   19.2040   -6.4000    0.0000 C   0  0
   18.4890   -6.8130    0.0000 C   0  0
   23.4910   -6.4000    0.0000 C   0  0
   22.7760   -6.8130    0.0000 C   0  0
   21.3470   -7.6380    0.0000 C   0  0
   24.2050   -6.8130    0.0000 C   0  0  1  0  0  0
   24.9200   -6.4000    0.0000 C   0  0
  1 16  1  0
  2 15  2  0
  3 16  2  0
  4 18  1  0
  5 18  2  0
  6 10  1  0
  6 15  1  0
  7 13  1  0
 17  8  1  1
 10  9  1  6
  9 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 17  1  0
 17 18  1  0
M  END
> <Synonyms>
Aspartylysine

> <Source_Id>
HMDB04985

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Aspartylysine

> <Canonical_Smiles>
NCCCC[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O

> <MMDid>
13189

> <Molecular_Formula>
C10H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.132472

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   24.0780  -20.0240    0.0000 O   0  0
   26.2220  -19.6120    0.0000 O   0  0
   25.5070  -20.0240    0.0000 O   0  0
   28.3650  -17.5490    0.0000 O   0  0
   29.0800  -18.7870    0.0000 O   0  0
   25.5070  -18.3740    0.0000 N   0  0
   26.9360  -17.5490    0.0000 N   0  0
   21.2200  -18.3740    0.0000 N   0  0
   24.0780  -18.3740    0.0000 C   0  0
   24.7930  -18.7870    0.0000 C   0  0  1  0  0  0
   23.3640  -18.7870    0.0000 C   0  0
   22.6490  -18.3740    0.0000 C   0  0
   26.9360  -18.3740    0.0000 C   0  0  2  0  0  0
   26.2220  -18.7870    0.0000 C   0  0
   21.9350  -18.7870    0.0000 C   0  0
   24.7930  -19.6120    0.0000 C   0  0
   27.6510  -18.7870    0.0000 C   0  0
   28.3650  -18.3740    0.0000 C   0  0
  1 16  1  0
  2 14  2  0
  3 16  2  0
  4 18  1  0
  5 18  2  0
 10  6  1  6
  6 14  1  0
 13  7  1  1
  8 15  1  0
  9 10  1  0
  9 11  1  0
 10 16  1  0
 11 12  1  0
 12 15  1  0
 13 14  1  0
 13 17  1  0
 17 18  1  0
M  END
> <Synonyms>
Alpha-Aspartyl-lysine

> <Source_Id>
HMDB04987

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Alpha-Aspartyl-lysine

> <Canonical_Smiles>
NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O

> <MMDid>
13190

> <Molecular_Formula>
C10H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.132472

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   15.1030  -11.0420    0.0000 N   0  0
   14.2780  -11.0420    0.0000 C   0  0
   14.0230  -10.2580    0.0000 N   0  0
   14.6900   -9.7730    0.0000 C   0  0
   15.3580  -10.2580    0.0000 C   0  0
   14.6900   -8.9480    0.0000 C   0  0
   13.9760   -8.5350    0.0000 C   0  0
   13.2620   -8.9480    0.0000 O   0  0
   13.9760   -7.7100    0.0000 O   0  0
   13.2380  -10.0030    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
Pi-Methylimidazoleacetic acid

> <Source_Id>
HMDB04988

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pi-Methylimidazoleacetic acid

> <Canonical_Smiles>
Cn1cncc1CC(=O)O

> <MMDid>
13191

> <Molecular_Formula>
C6H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.058578

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   14.2850   -7.1400    0.0000 O   0  0
   17.1430   -9.6150    0.0000 N   0  0
   16.4290   -9.2020    0.0000 C   0  0
   15.7140   -9.6150    0.0000 C   0  0
   14.2850   -7.9650    0.0000 C   0  0
   15.0000   -9.2020    0.0000 C   0  0
   15.0000   -8.3770    0.0000 C   0  0
   13.5710   -8.3770    0.0000 C   0  0
   14.2850   -9.6150    0.0000 C   0  0
   13.5710   -9.2020    0.0000 C   0  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  7  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Synonyms>
m-Tyramine

> <Source_Id>
HMDB04989

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
m-Tyramine

> <Canonical_Smiles>
NCCc1cccc(O)c1

> <MMDid>
13192

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   12.1120   -8.4070    0.0000 O   0  0
   11.3970   -8.8200    0.0000 C   0  0
    9.9680   -9.6450    0.0000 C   0  0
   11.3970   -9.6450    0.0000 C   0  0
   10.6830   -8.4070    0.0000 C   0  0
    9.9680   -8.8200    0.0000 C   0  0
   10.6830  -10.0570    0.0000 C   0  0
   12.1120   -7.5820    0.0000 C   0  0
   12.1120  -10.0570    0.0000 O   0  0
   12.8260   -9.6450    0.0000 C   0  0
   13.5400  -10.0570    0.0000 C   0  0
   13.5400  -10.8820    0.0000 O   0  0
   14.2550   -9.6450    0.0000 C   0  0
   14.9700  -10.0570    0.0000 O   0  0
  1  2  1  0
  1  8  1  0
  2  4  1  0
  2  5  2  0
  3  6  2  0
  3  7  1  0
  4  7  2  0
  4  9  1  0
  5  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Synonyms>
Guaifenesin
Guaifenesin (JP15/USP/INN)
 Hustosil (TN)
 Robitussin (TN)
Guaifenesin

> <Source_Id>
HMDB04998
D00337
DB00874

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Guaifenesin

> <Canonical_Smiles>
COc1ccccc1OCC(O)CO

> <MMDid>
13193

> <Molecular_Formula>
C10H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.08921

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
   14.4180   -6.9830    0.0000 C   0  0
   15.0230   -6.4220    0.0000 C   0  0
   13.6300   -6.7400    0.0000 C   0  0
   13.4460   -5.9360    0.0000 C   0  0
   14.8390   -5.6180    0.0000 C   0  0
   14.0510   -5.3750    0.0000 N   0  0
   13.1150   -7.3850    0.0000 C   0  0
   12.2900   -7.3850    0.0000 C   0  0
   11.7760   -6.7400    0.0000 C   0  0
   11.9590   -5.9360    0.0000 C   0  0
   12.7030   -5.5780    0.0000 C   0  0
   10.9870   -6.9830    0.0000 C   0  0
   10.3830   -6.4220    0.0000 C   0  0
   10.5660   -5.6180    0.0000 C   0  0
   11.3550   -5.3750    0.0000 C   0  0
    9.5940   -6.6650    0.0000 Cl  0  0
   12.7030   -4.7530    0.0000 C   0  0
   13.4170   -4.3400    0.0000 C   0  0
   11.9880   -4.3400    0.0000 C   0  0
   11.9880   -3.5150    0.0000 C   0  0
   12.7030   -3.1030    0.0000 N   0  0
   13.4170   -3.5150    0.0000 C   0  0
   12.7030   -2.2780    0.0000 C   0  0
   13.4170   -1.8650    0.0000 O   0  0
   11.9880   -1.8650    0.0000 O   0  0
   11.2740   -2.2780    0.0000 C   0  0
   10.5590   -1.8650    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  4  2  0
  3  7  1  0
  4  6  1  0
  4 11  1  0
  5  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  2  0
 10 11  1  0
 10 15  2  0
 11 17  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 17 18  1  0
 17 19  1  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
Loratadine
Loratadine (JAN/USAN/INN)
 Claritin (TN)
Loratadine

> <Source_Id>
HMDB05000
D00364
DB00455

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Loratadine

> <Canonical_Smiles>
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1

> <MMDid>
13194

> <Molecular_Formula>
C22H23ClN2O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.14480571

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    9.3470  -10.6480    0.0000 S   0  0
   10.0620   -9.4110    0.0000 O   0  0
   10.7760  -10.6480    0.0000 N   0  0
   11.4910  -10.2360    0.0000 C   0  0
    9.3470  -13.1230    0.0000 C   0  0
   10.0620  -10.2360    0.0000 C   0  0
   10.7760   -8.9980    0.0000 C   0  0
   10.7760  -11.4730    0.0000 C   0  0
   10.0620  -12.7110    0.0000 C   0  0
   12.2050   -8.9980    0.0000 C   0  0
   12.2050   -8.1730    0.0000 C   0  0
   10.0620  -11.8860    0.0000 C   0  0
   11.4910   -9.4110    0.0000 C   0  0
   10.7760   -8.1730    0.0000 C   0  0
   11.4910  -11.8860    0.0000 C   0  0
   10.7760  -13.1230    0.0000 C   0  0
   11.4910   -7.7610    0.0000 C   0  0
   12.9200   -9.4110    0.0000 C   0  0
   12.9200   -7.7610    0.0000 C   0  0
   11.4910  -12.7110    0.0000 C   0  0
   13.6340   -8.9980    0.0000 C   0  0
   13.6340   -8.1730    0.0000 C   0  0
  1  6  2  0
  2  6  1  0
  2  7  1  0
  3  4  1  0
  3  6  1  0
  3  8  1  0
  5  9  1  0
  7 13  2  0
  7 14  1  0
  8 12  2  0
  8 15  1  0
  9 12  1  0
  9 16  2  0
 10 11  2  0
 10 13  1  0
 10 18  1  0
 11 17  1  0
 11 19  1  0
 14 17  2  0
 15 20  2  0
 16 20  1  0
 18 21  2  0
 19 22  2  0
 21 22  1  0
M  END
> <Synonyms>
Tolnaftate
Tolnaftate (JP15/USP/INN)
 Separin (TN)
 Tinactin (TN)
Tolnaftate

> <Source_Id>
HMDB05005
D00381
DB00525

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Tolnaftate

> <Canonical_Smiles>
CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3

> <MMDid>
13195

> <Molecular_Formula>
C19H17NOS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.103085

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    8.2800  -11.0960    0.0000 C   0  0
    9.1060  -11.0960    0.0000 C   0  0
    7.8680  -10.3820    0.0000 C   0  0
    8.2800   -9.6680    0.0000 C   0  0
    9.1060   -9.6680    0.0000 C   0  0
    9.5180  -10.3820    0.0000 O   0  0
    9.5180  -11.8110    0.0000 O   0  0
    7.0430  -10.3820    0.0000 O   0  0
    9.5180   -8.9530    0.0000 C   0  0
    9.1060   -8.2390    0.0000 C   0  0
    9.5180   -7.5240    0.0000 C   0  0
   10.3430   -7.5240    0.0000 C   0  0
    9.1060   -6.8100    0.0000 C   0  0
    9.5180   -6.0950    0.0000 C   0  0
   10.3430   -6.0950    0.0000 C   0  0
   10.7560   -6.8100    0.0000 C   0  0
   10.7560   -8.2390    0.0000 C   0  0
   11.5800   -8.2390    0.0000 C   0  0
   11.9930   -7.5240    0.0000 C   0  0
   11.5800   -6.8100    0.0000 C   0  0
   12.8180   -7.5240    0.0000 C   0  0
    8.2800   -6.8100    0.0000 C   0  0
   10.3430   -8.9530    0.0000 O   0  0
   10.7560   -9.6680    0.0000 C   0  0
   11.5800   -9.6680    0.0000 C   0  0
   10.3430  -10.3820    0.0000 O   0  0
   12.4060   -9.6680    0.0000 C   0  0
   12.8180  -10.3820    0.0000 C   0  0
   11.5800   -8.8430    0.0000 C   0  0
   11.5800  -10.4930    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  2  7  2  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 16  1  0
 12 17  1  0
 13 14  1  0
 13 22  1  0
 14 15  2  0
 15 16  1  0
 16 20  2  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 29  1  0
 25 30  1  0
 27 28  1  0
M  END
> <Synonyms>
Simvastatin

> <Source_Id>
HMDB05007

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Simvastatin

> <Canonical_Smiles>
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

> <MMDid>
13196

> <Molecular_Formula>
C25H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.271925

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
   13.5080  -10.0130    0.0000 S   0  0
   12.5730   -5.3140    0.0000 F   0  0
   11.1440   -6.1380    0.0000 F   0  0
   11.4460   -5.0120    0.0000 F   0  0
   13.0960   -6.4400    0.0000 O   0  0
   13.0960  -10.7270    0.0000 O   0  0
   14.8180  -10.6800    0.0000 N   0  0
   14.8180   -9.3450    0.0000 N   0  0
   14.3330   -8.5840    0.0000 N   0  0
   11.8580   -5.7260    0.0000 C   0  0
   12.2710   -6.4400    0.0000 C   0  0
   13.0960   -9.2980    0.0000 C   0  0
   12.2710   -7.8700    0.0000 C   0  0
   14.3330  -10.0130    0.0000 C   0  0
   13.5080   -8.5840    0.0000 C   0  0
   13.5080   -7.1550    0.0000 C   0  0
   15.6030  -10.4250    0.0000 C   0  0
   15.6030   -9.6000    0.0000 C   0  0
   13.0960   -7.8700    0.0000 C   0  0
   14.7460   -7.8700    0.0000 C   0  0
   14.3330   -7.1550    0.0000 C   0  0
   16.3170  -10.8380    0.0000 C   0  0
   16.3170   -9.1880    0.0000 C   0  0
   17.0320  -10.4250    0.0000 C   0  0
   17.0320   -9.6000    0.0000 C   0  0
  1  6  2  0
  1 12  1  0
  1 14  1  0
  2 10  1  0
  3 10  1  0
  4 10  1  0
  5 11  1  0
  5 16  1  0
  7 14  1  0
  7 17  1  0
  8 14  2  0
  8 18  1  0
  9 15  2  0
  9 20  1  0
 10 11  1  0
 12 15  1  0
 13 19  1  0
 15 19  1  0
 16 19  2  0
 16 21  1  0
 17 18  2  0
 17 22  1  0
 18 23  1  0
 20 21  2  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Synonyms>
Lansoprazole
Lansoprazole (JAN/USP/INN)
 Prevacid (TN)
Lansoprazole

> <Source_Id>
HMDB05008
D00355
DB00448

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Lansoprazole

> <Canonical_Smiles>
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c2nc3ccccc3[nH]2

> <MMDid>
13197

> <Molecular_Formula>
C16H14F3N3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.0758826

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   15.9170   -9.3400    0.0000 Cl  0  0
   12.9880   -9.1820    0.0000 S   0  0
   16.6310   -6.4520    0.0000 O   0  0
   15.2020   -6.4520    0.0000 O   0  0
   15.2020   -8.1020    0.0000 N   0  0
   15.9170   -7.6900    0.0000 C   0  0  2  0  0  0
   17.3460   -6.8650    0.0000 C   0  0
   15.2020   -8.9280    0.0000 C   0  0
   14.4880   -9.3400    0.0000 C   0  0
   14.4880   -7.6900    0.0000 C   0  0
   15.9170   -6.8650    0.0000 C   0  0
   13.7730   -8.9280    0.0000 C   0  0
   16.6310   -8.9280    0.0000 C   0  0
   16.6310   -8.1020    0.0000 C   0  0
   13.7730   -8.1020    0.0000 C   0  0
   12.5040   -8.5150    0.0000 C   0  0
   12.9880   -7.8480    0.0000 C   0  0
   17.3460   -9.3400    0.0000 C   0  0
   17.3460   -7.6900    0.0000 C   0  0
   18.0600   -8.9280    0.0000 C   0  0
   18.0600   -8.1020    0.0000 C   0  0
  1 13  1  0
  2 12  1  0
  2 16  1  0
  3  7  1  0
  3 11  1  0
  4 11  2  0
  5  6  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  6
  6 14  1  0
  8  9  1  0
  9 12  1  0
 10 15  1  0
 12 15  2  0
 13 14  2  0
 13 18  1  0
 14 19  1  0
 15 17  1  0
 16 17  2  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
Clopidogrel
Clopidogrel

> <Source_Id>
HMDB05011
DB00758

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Clopidogrel

> <Canonical_Smiles>
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl

> <MMDid>
13198

> <Molecular_Formula>
C16H16ClNO2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.05902771

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   11.0580   -8.1450    0.0000 O   0  0
   10.8100   -6.7380    0.0000 O   0  0
   14.0260   -7.3700    0.0000 N   0  0
   13.2130   -7.2270    0.0000 C   0  0
   12.1530   -7.2270    0.0000 C   0  0
   12.6830   -7.8590    0.0000 C   0  0
   13.3970   -8.2710    0.0000 C   0  0
   11.9680   -8.2710    0.0000 C   0  0
   13.3970   -9.0960    0.0000 C   0  0
   11.9680   -9.0960    0.0000 C   0  0
   12.6830   -9.5090    0.0000 C   0  0
   11.3400   -7.3700    0.0000 C   0  0
  1 12  1  0
  2 12  2  0
  3  4  1  0
  4  6  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Synonyms>
Gabapentin
Gabapentin (JAN/USAN/INN)
 Neurontin (TN)
Gabapentin

> <Source_Id>
HMDB05015
D00332
DB00996

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Gabapentin

> <Canonical_Smiles>
NCC1(CC(=O)O)CCCCC1

> <MMDid>
13199

> <Molecular_Formula>
C9H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.125929

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
   11.0440   -8.4170    0.0000 S   0  0
   15.9960   -8.0050    0.0000 F   0  0
   16.7100   -9.2420    0.0000 F   0  0
   15.2820   -9.2420    0.0000 O   0  0
    9.8060   -6.2740    0.0000 O   0  0
   10.6310   -4.8450    0.0000 O   0  0
   10.6310   -9.1320    0.0000 O   0  0
   12.3540   -9.0850    0.0000 N   0  0
   12.3540   -7.7500    0.0000 N   0  0
   11.8690   -6.9880    0.0000 N   0  0
   15.9960   -8.8300    0.0000 C   0  0
   10.6310   -7.7030    0.0000 C   0  0
    9.3940   -5.5600    0.0000 C   0  0
   11.0440   -4.1310    0.0000 C   0  0
   11.8690   -8.4170    0.0000 C   0  0
   11.0440   -6.9880    0.0000 C   0  0
   10.6310   -6.2740    0.0000 C   0  0
   11.0440   -5.5600    0.0000 C   0  0
   14.5670   -8.8300    0.0000 C   0  0
   13.1380   -8.8300    0.0000 C   0  0
   13.1380   -8.0050    0.0000 C   0  0
   12.2810   -6.2740    0.0000 C   0  0
   13.8530   -9.2420    0.0000 C   0  0
   11.8690   -5.5600    0.0000 C   0  0
   14.5670   -8.0050    0.0000 C   0  0
   13.8530   -7.5920    0.0000 C   0  0
  1  7  2  0
  1 12  1  0
  1 15  1  0
  2 11  1  0
  3 11  1  0
  4 11  1  0
  4 19  1  0
  5 13  1  0
  5 17  1  0
  6 14  1  0
  6 18  1  0
  8 15  1  0
  8 20  1  0
  9 15  2  0
  9 21  1  0
 10 16  2  0
 10 22  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 24  1  0
 19 23  1  0
 19 25  2  0
 20 21  1  0
 20 23  2  0
 21 26  2  0
 22 24  2  0
 25 26  1  0
M  END
> <Synonyms>
Pantoprazole
Pantoprazole (USAN/INN)
Pantoprazole

> <Source_Id>
HMDB05017
D05353
DB00213

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Pantoprazole

> <Canonical_Smiles>
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC

> <MMDid>
13200

> <Molecular_Formula>
C16H15F2N3O4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.0751344

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    9.7130  -11.2160    0.0000 C   0  0
    9.4580  -12.0010    0.0000 C   0  0
   10.0100  -12.6140    0.0000 C   0  0
   10.8180  -12.4430    0.0000 C   0  0
   11.0720  -11.6580    0.0000 C   0  0
   10.5200  -11.0450    0.0000 C   0  0
    8.6520  -12.1730    0.0000 F   0  0
   10.9330  -10.3300    0.0000 O   0  0
   11.7400  -10.5020    0.0000 N   0  0
   11.8260  -11.3230    0.0000 C   0  0
   12.5410  -11.7350    0.0000 C   0  0
   12.5410  -12.5600    0.0000 C   0  0
   13.2550  -11.3230    0.0000 C   0  0
   13.9700  -11.7350    0.0000 C   0  0
   13.9700  -12.5600    0.0000 N   0  0
   13.2550  -12.9730    0.0000 C   0  0
   14.6840  -12.9730    0.0000 C   0  0
   15.3980  -12.5600    0.0000 C   0  0
   16.1130  -12.9730    0.0000 C   0  0
   16.8270  -12.5600    0.0000 C   0  0
   17.5420  -12.9730    0.0000 N   0  0
   17.5420  -13.7980    0.0000 C   0  0
   16.8270  -14.2100    0.0000 N   0  0
   16.1130  -13.7980    0.0000 C   0  0
   15.3980  -14.2100    0.0000 C   0  0
   16.8270  -11.7350    0.0000 O   0  0
   18.2560  -12.5600    0.0000 C   0  0
   18.9710  -12.9730    0.0000 C   0  0
   18.9710  -13.7980    0.0000 C   0  0
   18.2560  -14.2100    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  1  0
 20 26  2  0
 21 22  1  0
 21 27  1  0
 22 23  2  0
 22 30  1  0
 23 24  1  0
 24 25  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
Risperidone
Risperidone (JAN/USAN/INN)
 Risperdal (TN)
Risperidone

> <Source_Id>
HMDB05020
D00426
DB00734

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Risperidone

> <Canonical_Smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1

> <MMDid>
13201

> <Molecular_Formula>
C23H27FN4O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.2118042

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   17.8730  -12.3120    0.0000 O   0  0
   17.1580  -14.3750    0.0000 O   0  0
   15.7290  -14.3750    0.0000 O   0  0
   19.3020   -9.8370    0.0000 O   0  0
   14.3000  -14.3750    0.0000 O   0  0
   16.4440  -12.3120    0.0000 O   0  0
   13.5860  -13.1370    0.0000 O   0  0
   17.1580  -13.5500    0.0000 C   0  0  1  0  0  0
   15.7290  -13.5500    0.0000 C   0  0  2  0  0  0
   17.1580  -11.0750    0.0000 C   0  0  2  0  0  0
   16.4440  -13.1370    0.0000 C   0  0
   17.8730  -13.1370    0.0000 C   0  0
   16.4440  -10.6620    0.0000 C   0  0
   18.5870  -13.5500    0.0000 C   0  0
   15.0150  -13.1370    0.0000 C   0  0
   17.8730  -10.6620    0.0000 C   0  0
   16.4440   -9.8370    0.0000 C   0  0
   20.0160  -14.3750    0.0000 C   0  0
   18.5870  -11.9000    0.0000 C   0  0  2  0  0  0
   19.3020  -13.1370    0.0000 C   0  0  2  0  0  0
   19.3020  -12.3120    0.0000 C   0  0
   19.3020  -10.6620    0.0000 C   0  0  1  0  0  0
   20.0160  -13.5500    0.0000 C   0  0  2  0  0  0
   18.5870  -11.0750    0.0000 C   0  0
   17.1580  -11.9000    0.0000 C   0  0
   14.3000  -13.5500    0.0000 C   0  0
   20.0160  -11.9000    0.0000 C   0  0
   20.0160  -11.0750    0.0000 C   0  0
   20.7300  -13.1370    0.0000 C   0  0
   20.7300  -12.3120    0.0000 C   0  0
 19  1  1  1
  1 25  1  0
  8  2  1  1
  9  3  1  1
 22  4  1  6
  5 26  1  0
  6 25  2  0
  7 26  2  0
  8 11  1  0
  8 12  1  0
  9 11  1  0
  9 15  1  0
 10 13  1  0
 10 16  1  6
 10 25  1  0
 12 14  1  0
 13 17  1  0
 20 14  1  6
 15 26  1  0
 23 18  1  6
 19 21  1  0
 19 24  1  0
 20 21  1  0
 20 23  1  0
 21 27  1  0
 22 24  1  0
 22 28  1  0
 23 29  1  0
 27 28  2  0
 27 30  1  0
 29 30  2  0
M  END
> <Synonyms>
Pravastatin

> <Source_Id>
HMDB05022

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pravastatin

> <Canonical_Smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C12

> <MMDid>
13202

> <Molecular_Formula>
C23H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.246105

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
   11.1210  -10.6270    0.0000 F   0  0
    9.2940  -14.3100    0.0000 O   0  0
    6.9200  -13.6420    0.0000 N   0  0
   13.4210  -15.5470    0.0000 N   0  0
    7.6350  -13.2300    0.0000 C   0  0
    8.3500  -13.6420    0.0000 C   0  0
    9.0640  -13.2300    0.0000 C   0  0
    6.2060  -13.2300    0.0000 C   0  0
    6.9200  -14.4670    0.0000 C   0  0
    9.7780  -13.6420    0.0000 C   0  0  2  0  0  0
    9.7780  -14.9770    0.0000 C   0  0
   10.7850  -11.3810    0.0000 C   0  0
   10.5630  -14.7220    0.0000 C   0  0
   10.5630  -13.8970    0.0000 C   0  0
   10.1140  -12.8880    0.0000 C   0  0
   11.9920  -14.7220    0.0000 C   0  0
   11.2780  -15.1340    0.0000 C   0  0
   11.2700  -12.0480    0.0000 C   0  0
    9.9650  -11.4670    0.0000 C   0  0
    9.6290  -12.2210    0.0000 C   0  0
   10.9340  -12.8020    0.0000 C   0  0
   11.2780  -13.4840    0.0000 C   0  0
   11.9920  -13.8970    0.0000 C   0  0
   12.7060  -15.1340    0.0000 C   0  0
  1 12  1  0
 10  2  1  1
  2 11  1  0
  3  5  1  0
  3  8  1  0
  3  9  1  0
  4 24  3  0
  5  6  1  0
  6  7  1  0
 10  7  1  6
 10 14  1  0
 10 15  1  0
 11 13  1  0
 12 18  1  0
 12 19  2  0
 13 14  1  0
 13 17  2  0
 14 22  2  0
 15 20  2  0
 15 21  1  0
 16 17  1  0
 16 23  2  0
 16 24  1  0
 18 21  2  0
 19 20  1  0
 22 23  1  0
M  END
> <Synonyms>
Escitalopram
Escitalopram (INN)
 Esertia (TN)
Escitalopram

> <Source_Id>
HMDB05028
D07913
DB01175

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Escitalopram

> <Canonical_Smiles>
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <MMDid>
13203

> <Molecular_Formula>
C20H21FN2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.1637912

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    5.8250  -11.8640    0.0000 S   0  0
   10.1510  -13.4380    0.0000 O   0  0
    4.4520  -12.3910    0.0000 O   0  0
    7.1050  -13.5730    0.0000 O   0  0
   12.2940  -13.0250    0.0000 N   0  0
    5.6850  -13.1920    0.0000 N   0  0
   13.0080  -14.2630    0.0000 N   0  0
   10.8650  -13.0250    0.0000 C   0  0
   11.5800  -13.4380    0.0000 C   0  0
    7.2930  -11.7880    0.0000 C   0  0
   12.2940  -12.2000    0.0000 C   0  0
    6.5780  -12.2000    0.0000 C   0  0
    5.2720  -12.4780    0.0000 C   0  0
    6.4920  -13.0210    0.0000 C   0  0
   13.0080  -13.4380    0.0000 C   0  0
    9.4360  -13.0250    0.0000 C   0  0
    8.0070  -12.2000    0.0000 C   0  0
   13.7230  -14.6750    0.0000 C   0  0
   13.7230  -13.0250    0.0000 C   0  0
    8.7220  -13.4380    0.0000 C   0  0
    9.4360  -12.2000    0.0000 C   0  0
    8.0070  -13.0250    0.0000 C   0  0
    8.7220  -11.7880    0.0000 C   0  0
   14.4370  -14.2630    0.0000 C   0  0
   14.4370  -13.4380    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
  2  8  1  0
  2 16  1  0
  3 13  2  0
  4 14  2  0
  5  9  1  0
  5 11  1  0
  5 15  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
  7 18  1  0
  8  9  1  0
 10 12  1  0
 10 17  1  0
 12 14  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 20 22  1  0
 21 23  2  0
 24 25  1  0
M  END
> <Synonyms>
Rosiglitazone
Rosiglitazone

> <Source_Id>
HMDB05031
DB00412

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Rosiglitazone

> <Canonical_Smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3

> <MMDid>
13204

> <Molecular_Formula>
C18H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.114713

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    5.7150  -11.0320    0.0000 S   0  0
   10.1880  -12.0520    0.0000 O   0  0
    5.4600  -11.8170    0.0000 O   0  0
    4.9300  -10.7770    0.0000 O   0  0
    5.9700  -10.2470    0.0000 N   0  0
    9.9330  -12.8360    0.0000 N   0  0
    9.5210  -10.7420    0.0000 C   0  0
    9.5210  -11.5670    0.0000 C   0  0
    9.1080  -12.8360    0.0000 C   0  0
    6.5000  -11.2870    0.0000 C   0  0
    8.8540  -12.0520    0.0000 C   0  0
    8.6240  -13.5040    0.0000 C   0  0
    8.0690  -11.7970    0.0000 C   0  0
    7.1130  -10.7350    0.0000 C   0  0
    6.6710  -12.0940    0.0000 C   0  0
    7.4560  -12.3490    0.0000 C   0  0
    7.8970  -10.9900    0.0000 C   0  0
    8.9590  -14.2580    0.0000 C   0  0
    7.8030  -13.4180    0.0000 C   0  0
    8.4740  -14.9250    0.0000 C   0  0
    7.3180  -14.0850    0.0000 C   0  0
    7.6540  -14.8390    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  1 10  1  0
  2  6  1  0
  2  8  1  0
  6  9  2  0
  7  8  1  0
  8 11  2  0
  9 11  1  0
  9 12  1  0
 10 14  1  0
 10 15  2  0
 11 13  1  0
 12 18  2  0
 12 19  1  0
 13 16  2  0
 13 17  1  0
 14 17  2  0
 15 16  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Synonyms>
Valdecoxib
Valdecoxib (USAN/INN)
 Bextra (TN)
Valdecoxib

> <Source_Id>
HMDB05033
D02709
DB00580

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Valdecoxib

> <Canonical_Smiles>
Cc1onc(c2ccccc2)c1c3ccc(cc3)S(=O)(=O)N

> <MMDid>
13205

> <Molecular_Formula>
C16H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.072514

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
   14.4860   -4.9060    0.0000 S   0  0
   13.6840   -3.7240    0.0000 F   0  0
   12.3070   -5.7220    0.0000 F   0  0
   11.9980   -8.6800    0.0000 F   0  0
   16.1000   -5.9440    0.0000 O   0  0
   12.5880   -4.9460    0.0000 O   0  0
   17.1920   -5.0230    0.0000 O   0  0
   15.5090   -4.4900    0.0000 O   0  0
    9.5910   -6.9330    0.0000 O   0  0
   14.4260   -4.0830    0.0000 C   0  0
   15.8490   -4.5370    0.0000 C   0  0
   16.1290   -3.7610    0.0000 C   0  0
   14.8230   -5.3200    0.0000 C   0  0
   11.7980   -5.7050    0.0000 C   0  0
   16.2930   -7.1620    0.0000 C   0  0
   12.8390   -6.3530    0.0000 C   0  0  2  0  0  0
   14.4630   -6.0620    0.0000 C   0  0  1  0  0  0
   15.2880   -6.0890    0.0000 C   0  0  1  0  0  0
   12.0270   -6.4980    0.0000 C   0  0  1  0  0  0
   13.1200   -5.5770    0.0000 C   0  0  2  0  0  0
   15.5170   -6.8810    0.0000 C   0  0  1  0  0  0
   14.1830   -6.8380    0.0000 C   0  0
   13.3710   -6.9830    0.0000 C   0  0  2  0  0  0
   12.2790   -7.9040    0.0000 C   0  0  1  0  0  0
   13.9320   -5.4310    0.0000 C   0  0
   14.8340   -7.3440    0.0000 C   0  0
   13.0910   -7.7590    0.0000 C   0  0
   16.3800   -5.1680    0.0000 C   0  0
   15.2280   -5.2660    0.0000 C   0  0
   10.4030   -6.7880    0.0000 C   0  0
   11.7470   -7.2740    0.0000 C   0  0
   11.4950   -5.8670    0.0000 C   0  0
   10.9350   -7.4190    0.0000 C   0  0
   10.6830   -6.0120    0.0000 C   0  0
  1 10  1  0
  1 29  1  0
  2 10  1  0
 16  3  1  6
 24  4  1  6
 18  5  1  6
  5 28  1  0
 20  6  1  1
  7 28  2  0
  8 29  2  0
  9 30  2  0
 11 12  1  0
 11 28  1  0
 17 13  1  1
 19 14  1  1
 21 15  1  6
 16 19  1  0
 16 20  1  0
 16 23  1  0
 17 18  1  0
 17 22  1  0
 17 25  1  6
 18 21  1  0
 18 29  1  1
 19 31  1  0
 19 32  1  6
 20 25  1  0
 21 26  1  0
 22 23  1  0
 22 26  1  0
 23 27  1  6
 24 27  1  0
 24 31  1  0
 30 33  1  0
 30 34  1  0
 31 33  2  0
 32 34  2  0
M  END
> <Synonyms>
Fluticasone

> <Source_Id>
HMDB05036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fluticasone

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@H](C)CC2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF

> <MMDid>
13206

> <Molecular_Formula>
C25H31F3O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.1844306

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
   20.5020   -7.0860    0.0000 O   0  0
   19.7870   -6.6740    0.0000 S   0  0
   19.3750   -7.3880    0.0000 O   0  0
   20.2000   -5.9590    0.0000 N   0  0
   19.7870   -5.2450    0.0000 C   0  0
   20.2000   -4.5300    0.0000 C   0  0
   21.0250   -4.5300    0.0000 N   0  0
   21.4370   -3.8160    0.0000 C   0  0
   21.4370   -5.2450    0.0000 C   0  0
   21.0250   -5.9590    0.0000 C   0  0
   19.0730   -6.2610    0.0000 C   0  0
   18.3580   -6.6740    0.0000 C   0  0
   17.6440   -6.2610    0.0000 C   0  0
   16.9290   -6.6740    0.0000 C   0  0
   16.9290   -7.4980    0.0000 N   0  0
   16.2150   -7.9110    0.0000 C   0  0
   16.2150   -8.7360    0.0000 O   0  0
   15.5000   -7.4980    0.0000 C   0  0
   14.7160   -7.7540    0.0000 N   0  0
   14.4610   -8.5380    0.0000 C   0  0
   14.2310   -7.0860    0.0000 N   0  0
   14.7160   -6.4190    0.0000 C   0  0
   14.4610   -5.6340    0.0000 C   0  0
   13.6540   -5.4620    0.0000 C   0  0
   13.3990   -4.6780    0.0000 C   0  0
   15.5000   -6.6740    0.0000 C   0  0
   16.2150   -6.2610    0.0000 N   0  0
   17.6440   -5.4360    0.0000 C   0  0
   16.9290   -5.0240    0.0000 O   0  0
   16.2150   -5.4360    0.0000 C   0  0
   15.5000   -5.0240    0.0000 C   0  0
   18.3580   -5.0240    0.0000 C   0  0
   19.0730   -5.4360    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
 11 33  2  0
 12 13  2  0
 13 14  1  0
 13 28  1  0
 14 15  2  0
 14 27  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 26  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 28 32  2  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
M  END
> <Synonyms>
Sildenafil
Sildenafil

> <Source_Id>
HMDB05039
DB00203

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Sildenafil

> <Canonical_Smiles>
CCCc1nn(C)c2C(=O)N=C(Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4

> <MMDid>
13207

> <Molecular_Formula>
C22H30N6O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.204925

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   17.1580   -9.0220    0.0000 O   0  0
   17.1580  -10.6720    0.0000 O   0  0
   13.9750  -11.2990    0.0000 O   0  0
   11.6820  -11.9900    0.0000 N   0  0
   12.9200   -9.8470    0.0000 C   0  0
   11.2700  -12.7050    0.0000 C   0  0
   17.1580   -8.1970    0.0000 C   0  0
   17.1580  -11.4970    0.0000 C   0  0
   12.5070  -10.5620    0.0000 C   0  0
   13.7450   -9.8470    0.0000 C   0  0
   11.2700  -11.2760    0.0000 C   0  0
   12.5070  -11.9900    0.0000 C   0  0
   11.6820  -10.5620    0.0000 C   0  0
   12.9200  -11.2760    0.0000 C   0  0
   14.2300   -9.1800    0.0000 C   0  0
   14.2300  -10.5140    0.0000 C   0  0
   16.4430   -9.4340    0.0000 C   0  0
   16.4430  -10.2600    0.0000 C   0  0
   11.6820  -13.4190    0.0000 C   0  0
   15.0140   -9.4340    0.0000 C   0  0
   15.0140  -10.2600    0.0000 C   0  0
   15.7290   -9.0220    0.0000 C   0  0
   15.7290  -10.6720    0.0000 C   0  0
   12.5070  -13.4190    0.0000 C   0  0
   11.2700  -14.1340    0.0000 C   0  0
   12.9200  -14.1340    0.0000 C   0  0
   11.6820  -14.8480    0.0000 C   0  0
   12.5070  -14.8480    0.0000 C   0  0
  1  7  1  0
  1 17  1  0
  2  8  1  0
  2 18  1  0
  3 16  2  0
  4  6  1  0
  4 11  1  0
  4 12  1  0
  5  9  1  0
  5 10  1  0
  6 19  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 13  1  0
 12 14  1  0
 15 20  1  0
 16 21  1  0
 17 18  1  0
 17 22  2  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Synonyms>
Donepezil
Donepezil (INN)
 Donaz (TN)
Donepezil

> <Source_Id>
HMDB05041
D07869
DB00843

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
Donepezil

> <Canonical_Smiles>
COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC

> <MMDid>
13208

> <Molecular_Formula>
C24H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.214744

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
   12.8930   -5.0270    0.0000 O   0  0
   17.8940   -8.7400    0.0000 O   0  0
   18.6090   -9.9770    0.0000 O   0  0
   12.8930   -5.8520    0.0000 C   0  0  1  0  0  0
   13.6080   -6.2650    0.0000 C   0  0
   14.3220   -5.8520    0.0000 C   0  0
   15.7510   -9.9770    0.0000 C   0  0
   15.0370   -9.5650    0.0000 C   0  0
   15.0370   -6.2650    0.0000 C   0  0
   16.4660   -9.5650    0.0000 C   0  0
   14.3220   -9.9770    0.0000 C   0  0
   15.7510   -5.8520    0.0000 C   0  0
   17.1800   -9.9770    0.0000 C   0  0
   13.6080   -9.5650    0.0000 C   0  0
   12.1790   -8.7400    0.0000 C   0  0
   16.4660   -6.2650    0.0000 C   0  0
   17.8940   -9.5650    0.0000 C   0  0
   12.8930   -9.9770    0.0000 C   0  0
   12.1790   -9.5650    0.0000 C   0  0
   12.1790   -6.2650    0.0000 C   0  0
   11.4640   -8.3270    0.0000 C   0  0
   12.1790   -7.0900    0.0000 C   0  0
   11.4640   -7.5020    0.0000 C   0  0
  4  1  1  1
  2 17  1  0
  3 17  2  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  6  9  1  0
  7  8  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 15 21  1  0
 18 19  2  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Synonyms>
15S-hydroxyeicosatrienoic acid
LMFA03050007

> <Source_Id>
HMDB05045
LMFA03050007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
15S-hydroxyeicosatrienoic acid

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
13209

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   24.6220  -15.3650    0.0000 O   0  0
   25.3360  -16.6020    0.0000 O   0  0
   21.7640  -16.1900    0.0000 C   0  0
   21.0490  -16.6020    0.0000 C   0  0
   22.4780  -16.6020    0.0000 C   0  0
   20.3350  -16.1900    0.0000 C   0  0
   23.1930  -16.1900    0.0000 C   0  0
   15.3340  -14.9520    0.0000 C   0  0
   19.6200  -16.6020    0.0000 C   0  0
   16.0480  -15.3650    0.0000 C   0  0
   15.3340  -14.1270    0.0000 C   0  0
   23.9070  -16.6020    0.0000 C   0  0
   16.0480  -16.1900    0.0000 C   0  0
   14.6190  -13.7150    0.0000 C   0  0
   18.9060  -16.1900    0.0000 C   0  0
   16.7620  -16.6020    0.0000 C   0  0
   14.6190  -12.8900    0.0000 C   0  0
   18.1910  -16.6020    0.0000 C   0  0
   17.4770  -16.1900    0.0000 C   0  0
   24.6220  -16.1900    0.0000 C   0  0
  1 20  1  0
  2 20  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  9  1  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 11 14  1  0
 12 20  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 18 19  1  0
M  END
> <Synonyms>
9E,11E-Octadecadienoic acid
LMFA01030119

> <Source_Id>
HMDB05047
LMFA01030119

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9E,11E-Octadecadienoic acid

> <Canonical_Smiles>
CCCCCC\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
13210

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.0710   -8.3130    0.0000 O   0  0
   15.7850   -9.5500    0.0000 O   0  0
   12.2130   -9.1380    0.0000 C   0  0
   11.4980   -9.5500    0.0000 C   0  0
   12.9270   -9.5500    0.0000 C   0  0
   10.7840   -9.1380    0.0000 C   0  0
   13.6420   -9.1380    0.0000 C   0  0
   10.0690   -9.5500    0.0000 C   0  0
   14.3560   -9.5500    0.0000 C   0  0
    9.3550   -6.6630    0.0000 C   0  0
    9.3550   -5.8380    0.0000 C   0  0
    9.3550   -9.1380    0.0000 C   0  0
    8.6400   -7.0750    0.0000 C   0  0
   10.0690   -5.4250    0.0000 C   0  0
    8.6400   -9.5500    0.0000 C   0  0
    7.9260   -9.1380    0.0000 C   0  0
    8.6400   -7.9000    0.0000 C   0  0
   15.0710   -9.1380    0.0000 C   0  0
    7.9260   -8.3130    0.0000 C   0  0
   10.0690   -4.6000    0.0000 C   0  0
  1 18  1  0
  2 18  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 12  1  0
  9 18  1  0
 10 11  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 17  1  0
 14 20  1  0
 15 16  1  0
 16 19  2  0
 17 19  1  0
M  END
> <Synonyms>
10E,12Z-Octadecadienoic acid

> <Source_Id>
HMDB05048

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
10E,12Z-Octadecadienoic acid

> <Canonical_Smiles>
CCCCCC\C=C/C=C/CCCCCCCC(=O)O

> <MMDid>
13211

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   25.1550  -14.8370    0.0000 O   0  0
   26.5840  -14.8370    0.0000 O   0  0
   20.8680  -16.4870    0.0000 C   0  0
   20.1540  -16.0740    0.0000 C   0  0
   21.5830  -16.0740    0.0000 C   0  0
   19.4400  -16.4870    0.0000 C   0  0
   22.2980  -16.4870    0.0000 C   0  0
   18.7250  -16.0740    0.0000 C   0  0
   23.0120  -16.0740    0.0000 C   0  0
   18.0110  -16.4870    0.0000 C   0  0
   23.7260  -16.4870    0.0000 C   0  0
   17.2960  -16.0740    0.0000 C   0  0
   24.4410  -16.0740    0.0000 C   0  0
   25.1550  -16.4870    0.0000 C   0  0
   25.8700  -16.0740    0.0000 C   0  0
   25.8700  -15.2500    0.0000 C   0  0
  1 16  1  0
  2 16  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
Tsuzuic acid
LMFA01030048

> <Source_Id>
HMDB05051
LMFA01030048

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tsuzuic acid

> <Canonical_Smiles>
CCCCCCCCC\C=C\CCC(=O)O

> <MMDid>
13212

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   18.2450  -14.4290    0.0000 O   0  0
   14.6720  -14.0170    0.0000 O   0  0
   19.6740  -15.2540    0.0000 O   0  0
   13.2430  -13.1920    0.0000 O   0  0
   16.8160  -14.4290    0.0000 C   0  0  1  0  0  0
   16.1010  -14.0170    0.0000 C   0  0  1  0  0  0
   16.8160  -15.2540    0.0000 C   0  0
   16.1010  -13.1920    0.0000 C   0  0
   17.5300  -14.0170    0.0000 C   0  0
   15.3870  -14.4290    0.0000 C   0  0
   17.5300  -15.6670    0.0000 C   0  0
   15.3870  -12.7790    0.0000 C   0  0
   18.2450  -15.2540    0.0000 C   0  0
   14.6720  -13.1920    0.0000 C   0  0
   17.5300  -16.4920    0.0000 C   0  0
   15.3870  -11.9540    0.0000 C   0  0
   18.9590  -15.6670    0.0000 C   0  0
   13.9580  -12.7790    0.0000 C   0  0
   18.2450  -16.9040    0.0000 C   0  0
   14.6720  -11.5420    0.0000 C   0  0
   18.9590  -16.4920    0.0000 C   0  0
   13.9580  -11.9540    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3 17  1  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  5  9  1  6
  6  8  1  0
  6 10  1  6
  7 11  1  0
  8 12  1  0
 11 13  2  0
 11 15  1  0
 12 14  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
 18 22  2  0
 19 21  1  0
 20 22  1  0
M  END
> <Synonyms>
Enterodiol

> <Source_Id>
HMDB05056

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Enterodiol

> <Canonical_Smiles>
OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc2cccc(O)c2

> <MMDid>
13213

> <Molecular_Formula>
C18H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15181

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   22.2370  -15.6980    0.0000 O   0  0
   25.8100  -18.5850    0.0000 O   0  0
   19.3790  -15.6980    0.0000 O   0  0
   18.6650  -14.4600    0.0000 O   0  0
   21.5230  -14.4600    0.0000 C   0  0
   20.8080  -14.8730    0.0000 C   0  0
   22.2370  -14.8730    0.0000 C   0  0  1  0  0  0
   20.0940  -14.4600    0.0000 C   0  0
   22.9520  -14.4600    0.0000 C   0  0
   25.0950  -18.1730    0.0000 C   0  0  2  0  0  0
   24.3810  -18.5850    0.0000 C   0  0
   19.3790  -14.8730    0.0000 C   0  0
   23.6660  -14.8730    0.0000 C   0  0
   23.6660  -18.1730    0.0000 C   0  0
   25.0950  -17.3480    0.0000 C   0  0
   22.9520  -19.4100    0.0000 C   0  0
   23.6660  -15.6980    0.0000 C   0  0
   22.9520  -18.5850    0.0000 C   0  0
   24.3810  -16.9350    0.0000 C   0  0
   24.3810  -16.1100    0.0000 C   0  0
   23.6660  -19.8230    0.0000 C   0  0
   23.6660  -20.6480    0.0000 C   0  0
   22.9520  -21.0600    0.0000 C   0  0
   22.9520  -21.8850    0.0000 C   0  0
  7  1  1  1
 10  2  1  6
  3 12  1  0
  4 12  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 12  1  0
  9 13  2  0
 10 11  1  0
 10 15  1  0
 11 14  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 16 18  1  0
 16 21  1  0
 17 20  2  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
Leukotriene B5
LMFA03020010

> <Source_Id>
HMDB05073
LMFA03020010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene B5

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
13214

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   16.2360   -9.1630    0.0000 O   0  0
   18.8890  -10.3440    0.0000 O   0  0
   17.0940   -6.2160    0.0000 O   0  0
   23.3630   -7.7340    0.0000 O   0  0
   24.0780   -8.9720    0.0000 O   0  0
   17.6080   -8.6360    0.0000 C   0  0  2  0  0  0
   18.3620   -8.9720    0.0000 C   0  0  2  0  0  0
   17.0560   -9.2500    0.0000 C   0  0  1  0  0  0
   18.2760   -9.7920    0.0000 C   0  0  2  0  0  0
   17.4690   -9.9640    0.0000 C   0  0
   17.4370   -7.8300    0.0000 C   0  0
   19.0770   -8.5600    0.0000 C   0  0
   18.0500   -7.2780    0.0000 C   0  0
   19.7910   -8.9720    0.0000 C   0  0
   17.8780   -6.4700    0.0000 C   0  0  2  0  0  0
   20.5060   -8.5600    0.0000 C   0  0
   18.4920   -5.9180    0.0000 C   0  0
   21.2200   -8.9720    0.0000 C   0  0
   18.3200   -5.1120    0.0000 C   0  0
   21.9340   -8.5600    0.0000 C   0  0
   18.9330   -4.5600    0.0000 C   0  0
   22.6490   -8.9720    0.0000 C   0  0
   18.7620   -3.7520    0.0000 C   0  0
   19.3750   -3.2000    0.0000 C   0  0
   23.3630   -8.5600    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
 15  3  1  1
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
M  END
> <Synonyms>
13,14-Dihydro PGF-1a

> <Source_Id>
HMDB05076

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
13,14-Dihydro PGF-1a

> <Canonical_Smiles>
CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
13215

> <Molecular_Formula>
C20H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.271925

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   12.3560  -11.8540    0.0000 O   0  0
   15.0090  -13.0350    0.0000 O   0  0
   15.9110   -9.1880    0.0000 O   0  0
   12.6990   -6.4850    0.0000 O   0  0
   14.0970   -6.1880    0.0000 O   0  0
   13.7280  -11.3270    0.0000 C   0  0  1  0  0  0
   14.4820  -11.6620    0.0000 C   0  0  2  0  0  0
   13.1760  -11.9400    0.0000 C   0  0  2  0  0  0
   14.3960  -12.4830    0.0000 C   0  0  1  0  0  0
   13.5880  -12.6540    0.0000 C   0  0
   13.5560  -10.5200    0.0000 C   0  0
   15.1960  -11.2500    0.0000 C   0  0
   12.7720  -10.2650    0.0000 C   0  0
   15.1960  -10.4250    0.0000 C   0  0
   12.6000   -9.4580    0.0000 C   0  0
   15.9110  -10.0120    0.0000 C   0  0
   13.2140   -8.9060    0.0000 C   0  0
   16.6250  -10.4250    0.0000 C   0  0
   17.3400  -10.0120    0.0000 C   0  0
   13.0420   -8.0990    0.0000 C   0  0
   18.0540  -10.4250    0.0000 C   0  0
   13.6550   -7.5470    0.0000 C   0  0
   18.7690  -10.0120    0.0000 C   0  0
   19.4830  -10.4250    0.0000 C   0  0
   13.4840   -6.7400    0.0000 C   0  0
  8  1  1  6
  9  2  1  6
  3 16  2  0
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
M  END
> <Synonyms>
8-iso-15-keto-PGF2a
LMFA03110005

> <Source_Id>
HMDB05077
LMFA03110005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-iso-15-keto-PGF2a

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
13216

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
   18.5730   -7.3570    0.0000 O   0  0
   15.7150   -7.3570    0.0000 O   0  0
   15.0010   -6.1200    0.0000 O   0  0
   17.8590   -6.1200    0.0000 C   0  0
   17.1440   -6.5320    0.0000 C   0  0
   18.5730   -6.5320    0.0000 C   0  0
   16.4300   -6.1200    0.0000 C   0  0
   19.2880   -6.1200    0.0000 C   0  0
   15.7150   -6.5320    0.0000 C   0  0
   19.2880   -5.2940    0.0000 C   0  0
   20.0020   -4.8820    0.0000 C   0  0
   20.7160   -6.1200    0.0000 C   0  0
   20.7160   -5.2940    0.0000 C   0  0
   20.7160   -7.7700    0.0000 C   0  0
   21.4310   -6.5320    0.0000 C   0  0
   19.2880   -8.5940    0.0000 C   0  0
   21.4310   -7.3570    0.0000 C   0  0
   20.7160   -8.5940    0.0000 C   0  0
   20.0020   -9.0070    0.0000 C   0  0
   18.5730   -9.0070    0.0000 C   0  0
   17.8590   -7.7700    0.0000 C   0  0
   17.8590   -8.5940    0.0000 C   0  0
   17.1440   -7.3570    0.0000 C   0  0
  1  6  1  0
  2  9  1  0
  3  9  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 13  2  0
 12 13  1  0
 12 15  1  0
 14 17  1  0
 14 18  1  0
 15 17  2  0
 16 19  1  0
 16 20  1  0
 18 19  2  0
 20 22  2  0
 21 22  1  0
 21 23  1  0
M  END
> <Synonyms>
5 HEPE
LMFA03070027

> <Source_Id>
HMDB05081
LMFA03070027

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5 HEPE

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(=O)O

> <MMDid>
13217

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
   19.9580   -7.2380    0.0000 O   0  0
   17.1000   -7.2380    0.0000 O   0  0
   17.8140  -11.7760    0.0000 O   0  0
   16.3850   -8.4760    0.0000 N   0  0
   19.2430   -8.4760    0.0000 C   0  0
   18.5280   -8.0630    0.0000 C   0  0
   19.2430  -14.2510    0.0000 C   0  0
   19.9580  -14.6630    0.0000 C   0  0
   19.9580   -8.0630    0.0000 C   0  0  1  0  0  0
   17.8140   -8.4760    0.0000 C   0  0
   18.5280  -14.6630    0.0000 C   0  0
   20.6720  -14.2510    0.0000 C   0  0
   17.1000   -8.0630    0.0000 C   0  0
   17.8140  -14.2510    0.0000 C   0  0
   20.6720   -8.4760    0.0000 C   0  0
   18.5280  -13.0130    0.0000 C   0  0
   21.3860  -14.6630    0.0000 C   0  0
   17.8140  -13.4260    0.0000 C   0  0
   18.5280  -12.1880    0.0000 C   0  0  2  0  0  0
   20.6720   -9.3010    0.0000 C   0  0
   19.2430  -11.7760    0.0000 C   0  0
   15.6710   -8.0630    0.0000 C   0  0
   16.3850   -9.3010    0.0000 C   0  0
   19.9580   -9.7130    0.0000 C   0  0
   19.2430  -10.9510    0.0000 C   0  0
   19.9580  -10.5380    0.0000 C   0  0
  9  1  1  6
  2 13  2  0
 19  3  1  1
  4 13  1  0
  4 22  1  0
  4 23  1  0
  5  6  1  0
  5  9  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 15  1  0
 10 13  1  0
 11 14  1  0
 12 17  1  0
 14 18  2  0
 15 20  2  0
 16 18  1  0
 16 19  1  0
 19 21  1  0
 20 24  1  0
 21 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Synonyms>
Leukotriene B4 dimethylamide
LMFA03020011

> <Source_Id>
HMDB05085
LMFA03020011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene B4 dimethylamide

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)N(C)C

> <MMDid>
13218

> <Molecular_Formula>
C22H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.277344

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   17.9320  -10.9320    0.0000 O   0  0
   21.5040   -6.3950    0.0000 O   0  0
   15.0740  -10.9320    0.0000 O   0  0
   14.3590   -9.6950    0.0000 O   0  0
   20.0750   -3.9200    0.0000 C   0  0
   19.3610   -3.5070    0.0000 C   0  0
   20.7900   -3.5070    0.0000 C   0  0
   17.2170   -9.6950    0.0000 C   0  0
   18.6460   -3.9200    0.0000 C   0  0
   16.5030  -10.1070    0.0000 C   0  0
   17.9320  -10.1070    0.0000 C   0  0  1  0  0  0
   21.5040   -3.9200    0.0000 C   0  0
   15.7880   -9.6950    0.0000 C   0  0
   20.7900   -5.1570    0.0000 C   0  0
   17.9320   -3.5070    0.0000 C   0  0
   21.5040   -4.7450    0.0000 C   0  0
   20.7900   -5.9820    0.0000 C   0  0  2  0  0  0
   18.6460   -9.6950    0.0000 C   0  0
   20.0750   -6.3950    0.0000 C   0  0
   15.0740  -10.1070    0.0000 C   0  0
   18.6460   -8.8700    0.0000 C   0  0
   20.0750   -7.2200    0.0000 C   0  0
   19.3610   -8.4570    0.0000 C   0  0
   19.3610   -7.6320    0.0000 C   0  0
 11  1  1  1
 17  2  1  1
  3 20  1  0
  4 20  2  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 11 18  1  0
 12 16  2  0
 13 20  1  0
 14 16  1  0
 14 17  1  0
 17 19  1  0
 18 21  2  0
 19 22  2  0
 21 23  1  0
 22 24  1  0
 23 24  2  0
M  END
> <Synonyms>
6-trans-Leukotriene B4
LMFA03020013

> <Source_Id>
HMDB05087
LMFA03020013

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-trans-Leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(=O)O

> <MMDid>
13219

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   20.4590  -11.2200    0.0000 O   0  0
   24.0310   -6.6830    0.0000 O   0  0
   17.6010  -11.2200    0.0000 O   0  0
   16.8860   -9.9830    0.0000 O   0  0
   22.6020   -4.2080    0.0000 C   0  0
   21.8880   -3.7960    0.0000 C   0  0
   23.3160   -3.7960    0.0000 C   0  0
   19.7440   -9.9830    0.0000 C   0  0
   21.1730   -4.2080    0.0000 C   0  0
   19.0300  -10.3960    0.0000 C   0  0
   20.4590  -10.3960    0.0000 C   0  0  1  0  0  0
   24.0310   -4.2080    0.0000 C   0  0
   18.3150   -9.9830    0.0000 C   0  0
   23.3160   -5.4460    0.0000 C   0  0
   20.4590   -3.7960    0.0000 C   0  0
   24.0310   -5.0330    0.0000 C   0  0
   23.3160   -6.2700    0.0000 C   0  0  1  0  0  0
   21.1730   -9.9830    0.0000 C   0  0
   22.6020   -6.6830    0.0000 C   0  0
   17.6010  -10.3960    0.0000 C   0  0
   21.1730   -9.1580    0.0000 C   0  0
   22.6020   -7.5080    0.0000 C   0  0
   21.8880   -8.7460    0.0000 C   0  0
   21.8880   -7.9200    0.0000 C   0  0
 11  1  1  1
 17  2  1  6
  3 20  1  0
  4 20  2  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 11 18  1  0
 12 16  2  0
 13 20  1  0
 14 16  1  0
 14 17  1  0
 17 19  1  0
 18 21  2  0
 19 22  2  0
 21 23  1  0
 22 24  1  0
 23 24  2  0
M  END
> <Synonyms>
6-trans-12-epi-Leukotriene B4
LMFA03020014

> <Source_Id>
HMDB05088
LMFA03020014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-trans-12-epi-Leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(=O)O

> <MMDid>
13220

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   20.5090   -6.6600    0.0000 O   0  0
   22.6530   -9.5470    0.0000 O   0  0
   17.6510   -6.6600    0.0000 O   0  0
   16.9370   -5.4220    0.0000 O   0  0
   25.5110   -9.5470    0.0000 C   0  0
   26.2250   -9.1340    0.0000 C   0  0
   25.5110  -10.3720    0.0000 C   0  0
   19.7950   -5.4220    0.0000 C   0  0
   26.2250   -8.3100    0.0000 C   0  0
   19.0800   -5.8340    0.0000 C   0  0
   20.5090   -5.8340    0.0000 C   0  0  1  0  0  0
   24.7960  -10.7840    0.0000 C   0  0
   18.3660   -5.4220    0.0000 C   0  0
   24.0820   -9.5470    0.0000 C   0  0
   26.9400   -7.8970    0.0000 C   0  0
   24.0820  -10.3720    0.0000 C   0  0
   23.3670   -9.1340    0.0000 C   0  0  1  0  0  0
   21.2240   -5.4220    0.0000 C   0  0
   23.3670   -8.3100    0.0000 C   0  0
   17.6510   -5.8340    0.0000 C   0  0
   21.9380   -5.8340    0.0000 C   0  0
   22.6530   -7.8970    0.0000 C   0  0
   21.9380   -6.6600    0.0000 C   0  0
   22.6530   -7.0720    0.0000 C   0  0
 11  1  1  1
 17  2  1  6
  3 20  1  0
  4 20  2  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
  9 15  1  0
 10 13  1  0
 11 18  1  0
 12 16  2  0
 13 20  1  0
 14 16  1  0
 14 17  1  0
 17 19  1  0
 18 21  2  0
 19 22  2  0
 21 23  1  0
 22 24  1  0
 23 24  2  0
M  END
> <Synonyms>
12(S)-Leukotriene B4
LMFA03020015

> <Source_Id>
HMDB05089
LMFA03020015

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12(S)-Leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
13221

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   24.2990  -11.0410    0.0000 S   0  0
   22.8700  -10.2160    0.0000 O   0  0
   26.4420   -9.8030    0.0000 O   0  0
   27.1570  -10.2160    0.0000 O   0  0
   19.2980  -11.4530    0.0000 O   0  0
   20.0120  -10.2160    0.0000 O   0  0
   30.0150  -10.2160    0.0000 O   0  0
   30.7290  -11.4530    0.0000 O   0  0
   23.5840   -8.9780    0.0000 O   0  0
   24.2990   -7.7410    0.0000 O   0  0
   26.4420  -11.4530    0.0000 N   0  0
   25.0130   -9.8030    0.0000 N   0  0
   29.3000  -12.2780    0.0000 N   0  0
   22.8700  -11.0410    0.0000 C   0  0  2  0  0  0
   23.5840  -11.4530    0.0000 C   0  0  1  0  0  0
   22.1550  -11.4530    0.0000 C   0  0
   21.4410  -11.0410    0.0000 C   0  0
   25.7280  -11.0410    0.0000 C   0  0  1  0  0  0
   25.0130  -11.4530    0.0000 C   0  0
   20.7260  -11.4530    0.0000 C   0  0
   23.5840  -12.2780    0.0000 C   0  0
   25.7280  -10.2160    0.0000 C   0  0
   27.8710  -11.4530    0.0000 C   0  0
   27.1570  -11.0410    0.0000 C   0  0
   28.5860  -11.0410    0.0000 C   0  0
   24.2990  -12.6910    0.0000 C   0  0
   29.3000  -11.4530    0.0000 C   0  0  1  0  0  0
   20.0120  -11.0410    0.0000 C   0  0
   26.4420  -17.2280    0.0000 C   0  0
   27.1570  -17.6410    0.0000 C   0  0
   24.2990  -13.5160    0.0000 C   0  0
   25.0130   -8.9780    0.0000 C   0  0
   25.7280  -17.6410    0.0000 C   0  0
   27.8710  -17.2280    0.0000 C   0  0
   30.0150  -11.0410    0.0000 C   0  0
   25.0130  -13.9280    0.0000 C   0  0
   25.0130  -17.2280    0.0000 C   0  0
   28.5860  -17.6410    0.0000 C   0  0
   24.2990   -8.5660    0.0000 C   0  0
   25.0130  -16.4030    0.0000 C   0  0
   25.7280  -15.9910    0.0000 C   0  0
   25.0130  -14.7530    0.0000 C   0  0
   25.7280  -15.1660    0.0000 C   0  0
 15  1  1  6
  1 19  1  0
 14  2  1  6
  3 22  2  0
  4 24  2  0
  5 28  1  0
  6 28  2  0
  7 35  1  0
  8 35  2  0
  9 39  1  0
 10 39  2  0
 11 18  1  0
 11 24  1  0
 12 22  1  0
 12 32  1  0
 27 13  1  1
 14 15  1  0
 14 16  1  0
 15 21  1  0
 16 17  1  0
 17 20  1  0
 18 19  1  1
 18 22  1  0
 20 28  1  0
 21 26  2  0
 23 24  1  0
 23 25  1  0
 25 27  1  0
 26 31  1  0
 27 35  1  0
 29 30  1  0
 29 33  1  0
 30 34  1  0
 31 36  2  0
 32 39  1  0
 33 37  1  0
 34 38  1  0
 36 42  1  0
 37 40  2  0
 40 41  1  0
 41 43  1  0
 42 43  2  0
M  END
> <Synonyms>
11-trans-Leukotriene C4
LMFA03020020

> <Source_Id>
HMDB05095
LMFA03020020

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
11-trans-Leukotriene C4

> <Canonical_Smiles>
CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
13222

> <Molecular_Formula>
C30H47N3O9S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.303303

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   17.8000  -12.8870    0.0000 O   0  0
   19.9430  -14.1240    0.0000 O   0  0
   17.0860  -14.1240    0.0000 O   0  0
   17.0860   -9.9990    0.0000 O   0  0
   21.3720   -9.1740    0.0000 O   0  0
   22.0870  -10.4120    0.0000 O   0  0
   19.2290  -12.8870    0.0000 C   0  0
   19.2290  -13.7120    0.0000 C   0  0
   18.5140  -12.4740    0.0000 C   0  0
   18.5140  -14.1240    0.0000 C   0  0
   19.9430  -12.4740    0.0000 C   0  0
   17.8000  -13.7120    0.0000 C   0  0
   18.5140  -11.6490    0.0000 C   0  0
   19.9430  -11.6490    0.0000 C   0  0
   17.8000  -11.2370    0.0000 C   0  0
   19.2290  -11.2370    0.0000 C   0  0
   17.8000  -10.4120    0.0000 C   0  0
   19.2290  -10.4120    0.0000 C   0  0
   18.5140   -9.9990    0.0000 C   0  0
   19.9430   -9.9990    0.0000 C   0  0
   20.6580  -10.4120    0.0000 C   0  0
   18.5140   -9.1740    0.0000 C   0  0
   17.8000   -8.7620    0.0000 C   0  0
   21.3720   -9.9990    0.0000 C   0  0
   17.8000   -7.9370    0.0000 C   0  0
   17.0860   -7.5240    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2  8  1  0
  3 12  1  0
  4 17  1  0
  5 24  1  0
  6 24  2  0
  7  8  1  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  9 13  1  0
 10 12  1  0
 11 14  1  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 21 24  1  0
 22 23  2  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
Thromboxane B3

> <Source_Id>
HMDB05099

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thromboxane B3

> <Canonical_Smiles>
CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\C=C\CCCC(=O)O

> <MMDid>
13223

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

101100  0  0  1  0            999 V2000
   24.5790  -22.8700    0.0000 O   0  0
   22.4360  -22.4580    0.0000 C   0  0
   21.7210  -22.8700    0.0000 C   0  0
   23.1500  -22.8700    0.0000 C   0  0
   21.0070  -22.4580    0.0000 C   0  0
   22.4360  -21.6330    0.0000 C   0  0
   23.8650  -22.4580    0.0000 C   0  0
   20.2920  -22.8700    0.0000 C   0  0
   20.2920  -23.6950    0.0000 C   0  0
   19.5780  -24.1080    0.0000 C   0  0
   19.5780  -24.9330    0.0000 C   0  0
   21.0070  -24.1080    0.0000 C   0  0
   18.8630  -25.3450    0.0000 C   0  0
   18.8630  -26.1700    0.0000 C   0  0
   18.1490  -26.5830    0.0000 C   0  0
   18.1490  -27.4080    0.0000 C   0  0
   19.5780  -26.5830    0.0000 C   0  0
   17.4340  -27.8200    0.0000 C   0  0
   17.4340  -28.6450    0.0000 C   0  0
   16.7200  -29.0580    0.0000 C   0  0
   16.7200  -29.8830    0.0000 C   0  0
   15.2910  -31.5330    0.0000 C   0  0
   18.1490  -29.0580    0.0000 C   0  0
   16.0060  -30.2950    0.0000 C   0  0
   16.0060  -31.1200    0.0000 C   0  0
   15.2910  -32.3580    0.0000 C   0  0
   15.2910  -34.0080    0.0000 C   0  0
   14.5760  -33.5950    0.0000 C   0  0
   16.0060  -33.5950    0.0000 C   0  0
   18.1490  -34.0080    0.0000 C   0  0
   21.0070  -34.0080    0.0000 C   0  0
   23.8650  -34.0080    0.0000 C   0  0
   26.7220  -34.0080    0.0000 C   0  0
   29.5800  -34.0080    0.0000 C   0  0
   32.4380  -34.0080    0.0000 C   0  0
   14.5760  -32.7700    0.0000 C   0  0
   35.2960  -34.0080    0.0000 C   0  0
   18.8630  -33.5950    0.0000 C   0  0
   38.1540  -34.0080    0.0000 C   0  0
   21.7210  -33.5950    0.0000 C   0  0
   24.5790  -33.5950    0.0000 C   0  0
   27.4370  -33.5950    0.0000 C   0  0
   30.2950  -33.5950    0.0000 C   0  0
   33.1530  -33.5950    0.0000 C   0  0
   36.0110  -33.5950    0.0000 C   0  0
   17.4340  -33.5950    0.0000 C   0  0
   40.2980  -32.7700    0.0000 C   0  0
   38.8680  -33.5950    0.0000 C   0  0
   20.2920  -33.5950    0.0000 C   0  0
   23.1500  -33.5950    0.0000 C   0  0
   26.0080  -33.5950    0.0000 C   0  0
   39.5830  -32.3580    0.0000 C   0  0
   28.8660  -33.5950    0.0000 C   0  0
   31.7240  -33.5950    0.0000 C   0  0
   34.5820  -33.5950    0.0000 C   0  0
   37.4400  -33.5950    0.0000 C   0  0
   38.8680  -30.2950    0.0000 C   0  0
   40.2980  -33.5950    0.0000 C   0  0
   16.7200  -34.0080    0.0000 C   0  0
   38.1540  -29.8830    0.0000 C   0  0
   16.7200  -31.5330    0.0000 C   0  0
   38.8680  -31.1200    0.0000 C   0  0
   19.5780  -34.0080    0.0000 C   0  0
   22.4360  -34.0080    0.0000 C   0  0
   25.2940  -34.0080    0.0000 C   0  0
   28.1520  -34.0080    0.0000 C   0  0
   31.0090  -34.0080    0.0000 C   0  0
   33.8670  -34.0080    0.0000 C   0  0
   36.7250  -34.0080    0.0000 C   0  0
   39.5830  -34.0080    0.0000 C   0  0
   37.4400  -27.8200    0.0000 C   0  0
   39.5830  -31.5330    0.0000 C   0  0
   37.4400  -28.6450    0.0000 C   0  0
   36.7250  -27.4080    0.0000 C   0  0
   38.1540  -29.0580    0.0000 C   0  0
   13.8620  -34.0080    0.0000 C   0  0
   36.0110  -25.3450    0.0000 C   0  0
   17.4340  -32.7700    0.0000 C   0  0
   36.0110  -26.1700    0.0000 C   0  0
   20.2920  -32.7700    0.0000 C   0  0
   23.1500  -32.7700    0.0000 C   0  0
   36.7250  -26.5830    0.0000 C   0  0
   26.0080  -32.7700    0.0000 C   0  0
   28.8660  -32.7700    0.0000 C   0  0
   31.7240  -32.7700    0.0000 C   0  0
   34.5820  -32.7700    0.0000 C   0  0
   37.4400  -32.7700    0.0000 C   0  0
   41.0120  -34.0080    0.0000 C   0  0
   35.2960  -24.9330    0.0000 C   0  0
   38.1540  -31.5330    0.0000 C   0  0
   36.7250  -29.0580    0.0000 C   0  0
   35.2960  -24.1080    0.0000 C   0  0
   34.5820  -23.6950    0.0000 C   0  0
   35.2960  -26.5830    0.0000 C   0  0
   34.5820  -22.8700    0.0000 C   0  0
   33.8670  -22.4580    0.0000 C   0  0
   33.8670  -24.1080    0.0000 C   0  0
   33.8670  -21.6330    0.0000 C   0  0
   34.5820  -21.2200    0.0000 C   0  0
   35.2960  -21.6330    0.0000 C   0  0
   34.5820  -20.3950    0.0000 C   0  0
  1  7  1  0
  2  3  1  0
  2  4  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 24 25  2  0
 25 61  1  0
 26 36  1  0
 27 28  1  0
 27 29  1  0
 28 36  2  0
 28 76  1  0
 29 59  1  0
 30 38  1  0
 30 46  1  0
 31 40  1  0
 31 49  1  0
 32 41  1  0
 32 50  1  0
 33 42  1  0
 33 51  1  0
 34 43  1  0
 34 53  1  0
 35 44  1  0
 35 54  1  0
 37 45  1  0
 37 55  1  0
 38 63  1  0
 39 48  1  0
 39 56  1  0
 40 64  1  0
 41 65  1  0
 42 66  1  0
 43 67  1  0
 44 68  1  0
 45 69  1  0
 46 59  2  0
 46 78  1  0
 47 52  1  0
 47 58  1  0
 48 70  1  0
 49 63  2  0
 49 80  1  0
 50 64  2  0
 50 81  1  0
 51 65  2  0
 51 83  1  0
 52 72  1  0
 53 66  2  0
 53 84  1  0
 54 67  2  0
 54 85  1  0
 55 68  2  0
 55 86  1  0
 56 69  2  0
 56 87  1  0
 57 60  1  0
 57 62  1  0
 58 70  2  0
 58 88  1  0
 60 75  1  0
 62 72  2  0
 62 90  1  0
 71 73  1  0
 71 74  1  0
 73 75  2  0
 73 91  1  0
 74 82  1  0
 77 79  1  0
 77 89  1  0
 79 82  2  0
 79 94  1  0
 89 92  1  0
 92 93  2  0
 93 95  1  0
 93 97  1  0
 95 96  1  0
 96 98  1  0
 98 99  2  0
 99100  1  0
 99101  1  0
M  END
> <Synonyms>
Dolichol-20

> <Source_Id>
HMDB05176

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichol-20

> <Canonical_Smiles>
CC(CCO)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C
(/C)\CCC=C(C)C

> <MMDid>
13224

> <Molecular_Formula>
C100H164O

> <H_Count>
164

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
100

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1381.278215

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
   15.3220   -5.8590    0.0000 O   0  0
   11.0350   -8.3340    0.0000 C   0  0  1  0  0  0
   11.0350   -7.5090    0.0000 C   0  0
   11.7490   -7.0960    0.0000 C   0  0
   12.4640   -7.5090    0.0000 C   0  0
   10.2500   -8.5890    0.0000 C   0  0
   11.7490   -8.7460    0.0000 C   0  0
   13.1780   -7.0960    0.0000 C   0  0  2  0  0  0
   10.2500   -7.2540    0.0000 C   0  0
   12.4640   -8.3340    0.0000 C   0  0
    9.7650   -7.9210    0.0000 C   0  0
   11.7490   -6.2710    0.0000 C   0  0
    9.9950   -9.3730    0.0000 C   0  0  1  0  0  0
   10.9480   -9.1540    0.0000 C   0  0
   13.1780   -6.2710    0.0000 C   0  0
   13.8930   -7.5090    0.0000 C   0  0
   12.4640   -5.8590    0.0000 C   0  0
   13.1780   -7.9210    0.0000 C   0  0
   13.8930   -5.8590    0.0000 C   0  0
   14.6070   -7.0960    0.0000 C   0  0
    9.1880   -9.5450    0.0000 C   0  0
   14.6070   -6.2710    0.0000 C   0  0  2  0  0  0
   10.5470   -9.9860    0.0000 C   0  0
    8.9330  -10.3300    0.0000 C   0  0
    8.1260  -10.5010    0.0000 C   0  0
    7.8710  -11.2860    0.0000 C   0  0
    8.4230  -11.8990    0.0000 C   0  0
    7.0640  -11.4570    0.0000 C   0  0
   21.7520   -2.1460    0.0000 C   0  0
   22.4660   -2.5590    0.0000 C   0  0
   22.4660   -3.3840    0.0000 C   0  0
   23.1810   -3.7960    0.0000 C   0  0
   23.1810   -4.6210    0.0000 C   0  0
   23.8950   -5.0340    0.0000 C   0  0
   23.8950   -5.8590    0.0000 C   0  0
   23.1810   -6.2710    0.0000 C   0  0
   22.4660   -5.8590    0.0000 C   0  0
   21.7520   -6.2710    0.0000 C   0  0
   21.0370   -5.8590    0.0000 C   0  0
   20.3230   -6.2710    0.0000 C   0  0
   19.6080   -5.8590    0.0000 C   0  0
   18.8940   -6.2710    0.0000 C   0  0
   18.1790   -5.8590    0.0000 C   0  0
   17.4650   -6.2710    0.0000 C   0  0
   16.7500   -5.8590    0.0000 C   0  0
   16.0360   -6.2710    0.0000 C   0  0
   16.0360   -7.0960    0.0000 O   0  0
 22  1  1  1
  1 46  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
CE(18:1(11Z))

> <Source_Id>
HMDB05189

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13225

> <Molecular_Formula>
C45H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.60018

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   14.8420   -6.2570    0.0000 O   0  0
   10.5560   -8.7320    0.0000 C   0  0  1  0  0  0
   10.5560   -7.9070    0.0000 C   0  0
   11.2700   -7.4950    0.0000 C   0  0
   11.9840   -7.9070    0.0000 C   0  0
    9.7710   -8.9870    0.0000 C   0  0
   11.2700   -9.1450    0.0000 C   0  0
   12.6990   -7.4950    0.0000 C   0  0  2  0  0  0
    9.7710   -7.6520    0.0000 C   0  0
   11.9840   -8.7320    0.0000 C   0  0
    9.2860   -8.3200    0.0000 C   0  0
   11.2700   -6.6700    0.0000 C   0  0
    9.5160   -9.7720    0.0000 C   0  0  1  0  0  0
   10.4690   -9.5530    0.0000 C   0  0
   12.6990   -6.6700    0.0000 C   0  0
   13.4130   -7.9070    0.0000 C   0  0
   11.9840   -6.2570    0.0000 C   0  0
   12.6990   -8.3200    0.0000 C   0  0
   13.4130   -6.2570    0.0000 C   0  0
   14.1280   -7.4950    0.0000 C   0  0
    8.7090   -9.9430    0.0000 C   0  0
   14.1280   -6.6700    0.0000 C   0  0  2  0  0  0
   10.0680  -10.3850    0.0000 C   0  0
    8.4540  -10.7280    0.0000 C   0  0
    7.6470  -10.9000    0.0000 C   0  0
    7.3920  -11.6840    0.0000 C   0  0
    7.9440  -12.2970    0.0000 C   0  0
    6.5850  -11.8560    0.0000 C   0  0
   20.5580   -1.3070    0.0000 C   0  0
   21.2730   -1.7200    0.0000 C   0  0
   21.2730   -2.5450    0.0000 C   0  0
   21.9870   -2.9570    0.0000 C   0  0
   21.9870   -3.7820    0.0000 C   0  0
   22.7020   -4.1950    0.0000 C   0  0
   22.7020   -5.0200    0.0000 C   0  0
   23.4160   -5.4320    0.0000 C   0  0
   23.4160   -6.2570    0.0000 C   0  0
   22.7020   -6.6700    0.0000 C   0  0
   21.9870   -6.2570    0.0000 C   0  0
   21.2730   -6.6700    0.0000 C   0  0
   20.5580   -6.2570    0.0000 C   0  0
   19.8440   -6.6700    0.0000 C   0  0
   19.1290   -6.2570    0.0000 C   0  0
   18.4150   -6.6700    0.0000 C   0  0
   17.7000   -6.2570    0.0000 C   0  0
   16.9860   -6.6700    0.0000 C   0  0
   16.2710   -6.2570    0.0000 C   0  0
   15.5570   -6.6700    0.0000 C   0  0
   15.5570   -7.4950    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:1(11Z))

> <Source_Id>
HMDB05193

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13226

> <Molecular_Formula>
C47H82O2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.63148

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   15.5570   -5.4160    0.0000 O   0  0
   11.2700   -7.8900    0.0000 C   0  0  1  0  0  0
   11.2700   -7.0660    0.0000 C   0  0
   11.9840   -6.6530    0.0000 C   0  0
   12.6990   -7.0660    0.0000 C   0  0
   10.4850   -8.1450    0.0000 C   0  0
   11.9840   -8.3030    0.0000 C   0  0
   13.4130   -6.6530    0.0000 C   0  0  2  0  0  0
   10.4850   -6.8100    0.0000 C   0  0
   12.6990   -7.8900    0.0000 C   0  0
   10.0000   -7.4780    0.0000 C   0  0
   11.9840   -5.8280    0.0000 C   0  0
   10.2300   -8.9300    0.0000 C   0  0  1  0  0  0
   11.1840   -8.7110    0.0000 C   0  0
   13.4130   -5.8280    0.0000 C   0  0
   14.1280   -7.0660    0.0000 C   0  0
   12.6990   -5.4160    0.0000 C   0  0
   13.4130   -7.4780    0.0000 C   0  0
   14.1280   -5.4160    0.0000 C   0  0
   14.8420   -6.6530    0.0000 C   0  0
    9.4230   -9.1020    0.0000 C   0  0
   14.8420   -5.8280    0.0000 C   0  0  2  0  0  0
   10.7820   -9.5430    0.0000 C   0  0
    9.1680   -9.8860    0.0000 C   0  0
    8.3620  -10.0580    0.0000 C   0  0
    8.1070  -10.8420    0.0000 C   0  0
    8.6590  -11.4550    0.0000 C   0  0
    7.3000  -11.0140    0.0000 C   0  0
   19.1290   -4.1780    0.0000 C   0  0
   18.4150   -4.5900    0.0000 C   0  0
   17.7000   -4.1780    0.0000 C   0  0
   17.7000   -3.3530    0.0000 C   0  0
   16.9860   -2.9400    0.0000 C   0  0
   16.9860   -2.1160    0.0000 C   0  0
   17.7000   -1.7030    0.0000 C   0  0
   18.4150   -2.1160    0.0000 C   0  0
   19.1290   -1.7030    0.0000 C   0  0
   19.8440   -2.1160    0.0000 C   0  0
   19.8440   -2.9400    0.0000 C   0  0
   20.5580   -3.3530    0.0000 C   0  0
   20.5580   -4.1780    0.0000 C   0  0
   19.8440   -4.5900    0.0000 C   0  0
   19.8440   -5.4160    0.0000 C   0  0
   19.1290   -5.8280    0.0000 C   0  0
   18.4150   -5.4160    0.0000 C   0  0
   17.7000   -5.8280    0.0000 C   0  0
   16.9860   -5.4160    0.0000 C   0  0
   16.2710   -5.8280    0.0000 C   0  0
   16.2710   -6.6530    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB05195

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13227

> <Molecular_Formula>
C47H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.58453

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
   12.6020   -7.5750    0.0000 C   0  0
   11.8880   -7.1630    0.0000 C   0  0
   11.8880   -6.3380    0.0000 C   0  0
   12.6020   -5.9250    0.0000 C   0  0
   13.3160   -6.3380    0.0000 C   0  0
   13.3160   -7.1630    0.0000 C   0  0
   11.1730   -7.5750    0.0000 O   0  0
   11.1730   -5.9250    0.0000 O   0  0
   14.0310   -7.5750    0.0000 C   0  0
   14.7460   -7.1630    0.0000 N   0  0
   14.7460   -6.3380    0.0000 C   0  0
   14.0310   -5.9250    0.0000 C   0  0
   14.0310   -8.4000    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3  8  1  0
  4  5  2  0
  5  6  1  0
  5 12  1  0
  6  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Synonyms>
(R)-Salsolinol

> <Source_Id>
HMDB05199

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-Salsolinol

> <Canonical_Smiles>
CC1NCCc2cc(O)c(O)cc12

> <MMDid>
13228

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   39.1480  -15.4080    0.0000 O   0  0
   37.7190  -14.5820    0.0000 O   0  0
   40.5770  -14.5820    0.0000 O   0  0
   40.5770  -15.4080    0.0000 O   0  0
   37.0050  -13.3450    0.0000 O   0  0
   41.2910  -13.3450    0.0000 O   0  0
   42.0060  -20.3580    0.0000 C   0  0
   42.7200  -20.7700    0.0000 C   0  0
   32.0030  -14.5820    0.0000 C   0  0
   46.2930  -14.5820    0.0000 C   0  0
   31.2890  -14.1700    0.0000 C   0  0
   47.0070  -14.1700    0.0000 C   0  0
   42.0060  -19.5320    0.0000 C   0  0
   42.7200  -21.5950    0.0000 C   0  0
   32.7180  -14.1700    0.0000 C   0  0
   45.5780  -14.1700    0.0000 C   0  0
   30.5740  -14.5820    0.0000 C   0  0
   47.7220  -14.5820    0.0000 C   0  0
   41.2910  -19.1200    0.0000 C   0  0
   43.4350  -22.0080    0.0000 C   0  0
   33.4320  -14.5820    0.0000 C   0  0
   44.8640  -14.5820    0.0000 C   0  0
   29.8600  -14.1700    0.0000 C   0  0
   48.4360  -14.1700    0.0000 C   0  0
   41.2910  -18.2950    0.0000 C   0  0
   43.4350  -22.8320    0.0000 C   0  0
   34.1470  -14.1700    0.0000 C   0  0
   44.1490  -14.1700    0.0000 C   0  0
   29.1450  -14.5820    0.0000 C   0  0
   49.1510  -14.5820    0.0000 C   0  0
   40.5770  -17.8820    0.0000 C   0  0
   44.1490  -23.2450    0.0000 C   0  0
   34.8610  -14.5820    0.0000 C   0  0
   43.4350  -14.5820    0.0000 C   0  0
   28.4310  -14.1700    0.0000 C   0  0
   49.8650  -14.1700    0.0000 C   0  0
   40.5770  -17.0580    0.0000 C   0  0
   44.1490  -24.0700    0.0000 C   0  0
   35.5760  -14.1700    0.0000 C   0  0
   42.7200  -14.1700    0.0000 C   0  0
   27.7160  -14.5820    0.0000 C   0  0
   50.5800  -14.5820    0.0000 C   0  0
   39.8620  -16.6450    0.0000 C   0  0
   44.8640  -24.4820    0.0000 C   0  0
   36.2900  -14.5820    0.0000 C   0  0
   42.0060  -14.5820    0.0000 C   0  0
   27.0020  -14.1700    0.0000 C   0  0
   51.2940  -14.1700    0.0000 C   0  0
   39.1480  -14.5820    0.0000 C   0  0
   39.8620  -15.8200    0.0000 C   0  0
   44.8640  -25.3080    0.0000 C   0  0
   37.0050  -14.1700    0.0000 C   0  0
   41.2910  -14.1700    0.0000 C   0  0
   26.2880  -14.5820    0.0000 C   0  0
   52.0080  -14.5820    0.0000 C   0  0
   38.4340  -14.1700    0.0000 C   0  0
   39.8620  -14.1700    0.0000 C   0  0
  1 49  1  0
  1 50  1  0
  2 52  1  0
  2 56  1  0
  3 53  1  0
  3 57  1  0
  4 50  2  0
  5 52  2  0
  6 53  2  0
  7  8  1  0
  7 13  1  0
  8 14  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 50  1  0
 44 51  1  0
 45 52  1  0
 46 53  1  0
 47 54  1  0
 48 55  1  0
 49 56  1  0
 49 57  1  0
M  END
> <Synonyms>
TG(16:0/16:0/16:0)[iso]
LMGL03010001

> <Source_Id>
HMDB05356
LMGL03010001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/16:0)[iso]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13229

> <Molecular_Formula>
C51H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   41.6780  -15.7510    0.0000 O   0  0
   40.2490  -14.9260    0.0000 O   0  0
   43.1070  -14.9260    0.0000 O   0  0
   43.1070  -15.7510    0.0000 O   0  0
   39.5350  -13.6890    0.0000 O   0  0
   43.8220  -13.6890    0.0000 O   0  0
   33.8190  -14.5140    0.0000 C   0  0
   33.1040  -14.9260    0.0000 C   0  0
   34.5330  -14.9260    0.0000 C   0  0
   32.3900  -14.5140    0.0000 C   0  0
   35.2480  -14.5140    0.0000 C   0  0
   31.6760  -14.9260    0.0000 C   0  0
   35.9620  -14.9260    0.0000 C   0  0
   30.9610  -14.5140    0.0000 C   0  0
   44.5360  -20.7010    0.0000 C   0  0
   45.2500  -21.1140    0.0000 C   0  0
   48.8230  -14.9260    0.0000 C   0  0
   49.5370  -14.5140    0.0000 C   0  0
   44.5360  -19.8760    0.0000 C   0  0
   45.2500  -21.9390    0.0000 C   0  0
   48.1080  -14.5140    0.0000 C   0  0
   50.2520  -14.9260    0.0000 C   0  0
   43.8220  -19.4640    0.0000 C   0  0
   36.6770  -14.5140    0.0000 C   0  0
   30.2470  -14.9260    0.0000 C   0  0
   45.9650  -22.3510    0.0000 C   0  0
   47.3940  -14.9260    0.0000 C   0  0
   50.9660  -14.5140    0.0000 C   0  0
   43.8220  -18.6390    0.0000 C   0  0
   45.9650  -23.1760    0.0000 C   0  0
   46.6790  -14.5140    0.0000 C   0  0
   51.6810  -14.9260    0.0000 C   0  0
   37.3910  -14.9260    0.0000 C   0  0
   29.5320  -14.5140    0.0000 C   0  0
   43.1070  -18.2260    0.0000 C   0  0
   46.6790  -23.5890    0.0000 C   0  0
   45.9650  -14.9260    0.0000 C   0  0
   52.3950  -14.5140    0.0000 C   0  0
   38.1060  -14.5140    0.0000 C   0  0
   28.8180  -14.9260    0.0000 C   0  0
   43.1070  -17.4010    0.0000 C   0  0
   46.6790  -24.4140    0.0000 C   0  0
   45.2500  -14.5140    0.0000 C   0  0
   53.1100  -14.9260    0.0000 C   0  0
   28.1030  -14.5140    0.0000 C   0  0
   38.8200  -14.9260    0.0000 C   0  0
   42.3930  -16.9890    0.0000 C   0  0
   47.3940  -24.8260    0.0000 C   0  0
   44.5360  -14.9260    0.0000 C   0  0
   53.8240  -14.5140    0.0000 C   0  0
   41.6780  -14.9260    0.0000 C   0  0  1  0  0  0
   27.3890  -14.9260    0.0000 C   0  0
   42.3930  -16.1640    0.0000 C   0  0
   39.5350  -14.5140    0.0000 C   0  0
   40.9640  -14.5140    0.0000 C   0  0
   47.3940  -25.6510    0.0000 C   0  0
   43.8220  -14.5140    0.0000 C   0  0
   54.5390  -14.9260    0.0000 C   0  0
   42.3930  -14.5140    0.0000 C   0  0
  1 51  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 57  1  0
  3 59  1  0
  4 53  2  0
  5 54  2  0
  6 57  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 24  1  0
 14 25  1  0
 15 16  1  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 33  1  0
 25 34  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 46  1  0
 40 45  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 45 52  1  0
 46 54  1  0
 47 53  1  0
 48 56  1  0
 49 57  1  0
 50 58  1  0
 51 55  1  0
 51 59  1  1
M  END
> <Synonyms>
TG(16:0/16:0/18:0)[iso3]
LMGL03010004

> <Source_Id>
HMDB05357
LMGL03010004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/18:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13230

> <Molecular_Formula>
C53H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   18.3640  -12.9220    0.0000 O   0  0
   16.9350  -12.0970    0.0000 O   0  0
   19.7930  -12.0970    0.0000 O   0  0
   16.2210  -10.8590    0.0000 O   0  0
   19.7930  -12.9220    0.0000 O   0  0
   20.5080  -10.8590    0.0000 O   0  0
    9.7910  -12.0970    0.0000 C   0  0
    9.0760  -11.6840    0.0000 C   0  0
   10.5050  -11.6840    0.0000 C   0  0
    8.3620  -12.0970    0.0000 C   0  0
   11.2200  -12.0970    0.0000 C   0  0
    7.6470  -11.6840    0.0000 C   0  0
   11.9340  -11.6840    0.0000 C   0  0
    6.9330  -12.0970    0.0000 C   0  0
   12.6480  -12.0970    0.0000 C   0  0
    6.2180  -11.6840    0.0000 C   0  0
   21.2220  -17.8720    0.0000 C   0  0
   21.9370  -18.2840    0.0000 C   0  0
   13.3630  -11.6840    0.0000 C   0  0
    5.5040  -12.0970    0.0000 C   0  0
   25.5090  -12.0970    0.0000 C   0  0
   26.2230  -11.6840    0.0000 C   0  0
   21.2220  -17.0470    0.0000 C   0  0
   21.9370  -19.1090    0.0000 C   0  0
   24.7940  -11.6840    0.0000 C   0  0
   26.9380  -12.0970    0.0000 C   0  0
   20.5080  -16.6340    0.0000 C   0  0
   22.6510  -19.5220    0.0000 C   0  0
   24.0800  -12.0970    0.0000 C   0  0
   27.6520  -11.6840    0.0000 C   0  0
   14.0770  -12.0970    0.0000 C   0  0
    4.7890  -11.6840    0.0000 C   0  0
   20.5080  -15.8090    0.0000 C   0  0
   22.6510  -20.3470    0.0000 C   0  0
   23.3660  -11.6840    0.0000 C   0  0
   28.3670  -12.0970    0.0000 C   0  0
   19.7930  -15.3970    0.0000 C   0  0
   23.3660  -20.7590    0.0000 C   0  0
   22.6510  -12.0970    0.0000 C   0  0
   29.0810  -11.6840    0.0000 C   0  0
    4.0750  -12.0970    0.0000 C   0  0
   14.7920  -11.6840    0.0000 C   0  0
   19.7930  -14.5720    0.0000 C   0  0
   23.3660  -21.5840    0.0000 C   0  0
   21.9370  -11.6840    0.0000 C   0  0
   29.7960  -12.0970    0.0000 C   0  0
    3.3600  -11.6840    0.0000 C   0  0
   15.5060  -12.0970    0.0000 C   0  0
   19.0790  -14.1590    0.0000 C   0  0
   24.0800  -21.9970    0.0000 C   0  0
   21.2220  -12.0970    0.0000 C   0  0
   30.5100  -11.6840    0.0000 C   0  0
   18.3640  -12.0970    0.0000 C   0  0  1  0  0  0
    2.6460  -12.0970    0.0000 C   0  0
   16.2210  -11.6840    0.0000 C   0  0
   19.0790  -13.3340    0.0000 C   0  0
   17.6500  -11.6840    0.0000 C   0  0
   24.0800  -22.8220    0.0000 C   0  0
   19.0790  -11.6840    0.0000 C   0  0
   20.5080  -11.6840    0.0000 C   0  0
   31.2250  -12.0970    0.0000 C   0  0
  1 53  1  0
  1 56  1  0
  2 55  1  0
  2 57  1  0
  3 59  1  0
  3 60  1  0
  4 55  2  0
  5 56  2  0
  6 60  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 17 23  1  0
 18 24  1  0
 19 31  1  0
 20 32  1  0
 21 22  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 31 42  1  0
 32 41  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  0
 47 54  1  0
 48 55  1  0
 49 56  1  0
 50 58  1  0
 51 60  1  0
 52 61  1  0
 53 57  1  1
 53 59  1  0
M  END
> <Synonyms>
TG(16:0/16:0/20:0)[iso3]
LMGL03010080

> <Source_Id>
HMDB05358
LMGL03010080

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13231

> <Molecular_Formula>
C55H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.79894

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   34.8330  -13.4900    0.0000 O   0  0
   36.9760  -13.9030    0.0000 O   0  0
   36.2620  -15.1400    0.0000 O   0  0
   34.1180  -14.7280    0.0000 O   0  0
   37.6910  -12.6650    0.0000 O   0  0
   35.5470  -16.3780    0.0000 O   0  0
   29.1170  -13.4900    0.0000 C   0  0
   28.4030  -13.9030    0.0000 C   0  0
   42.6920  -13.9030    0.0000 C   0  0
   43.4060  -13.4900    0.0000 C   0  0
   29.8320  -13.9030    0.0000 C   0  0
   27.6880  -13.4900    0.0000 C   0  0
   41.9780  -13.4900    0.0000 C   0  0
   44.1210  -13.9030    0.0000 C   0  0
   30.5460  -13.4900    0.0000 C   0  0
   26.9740  -13.9030    0.0000 C   0  0
   41.2630  -13.9030    0.0000 C   0  0
   44.8360  -13.4900    0.0000 C   0  0
   31.2600  -13.9030    0.0000 C   0  0
   26.2590  -13.4900    0.0000 C   0  0
   40.5490  -13.4900    0.0000 C   0  0
   45.5500  -13.9030    0.0000 C   0  0
   31.9750  -13.4900    0.0000 C   0  0
   25.5450  -13.9030    0.0000 C   0  0
   46.2640  -13.4900    0.0000 C   0  0
   39.8340  -13.9030    0.0000 C   0  0
   32.6900  -13.9030    0.0000 C   0  0
   24.8300  -13.4900    0.0000 C   0  0
   46.9790  -13.9030    0.0000 C   0  0
   39.1200  -13.4900    0.0000 C   0  0
   33.4040  -13.4900    0.0000 C   0  0
   24.1160  -13.9030    0.0000 C   0  0
   47.6930  -13.4900    0.0000 C   0  0
   38.4050  -13.9030    0.0000 C   0  0
   34.1180  -13.9030    0.0000 C   0  0
   35.5470  -13.9030    0.0000 C   0  0  2  0  0  0
   23.4010  -13.4900    0.0000 C   0  0
   48.4080  -13.9030    0.0000 C   0  0
   37.6910  -18.4400    0.0000 C   0  0
   37.6910  -13.4900    0.0000 C   0  0
   37.6910  -17.6150    0.0000 C   0  0
   38.4050  -18.8530    0.0000 C   0  0
   36.2620  -13.4900    0.0000 C   0  0
   36.9760  -17.2030    0.0000 C   0  0
   38.4050  -19.6780    0.0000 C   0  0
   35.5470  -14.7280    0.0000 C   0  0
   36.9760  -16.3780    0.0000 C   0  0
   39.1200  -20.0900    0.0000 C   0  0
   36.2620  -15.9650    0.0000 C   0  0
   37.6910  -20.0900    0.0000 C   0  0
   39.1200  -20.9150    0.0000 C   0  0
   36.9760  -19.6780    0.0000 C   0  0
   37.6910  -20.9150    0.0000 C   0  0
   36.9760  -18.8530    0.0000 C   0  0
   38.4050  -21.3280    0.0000 C   0  0
   36.2620  -18.4400    0.0000 C   0  0
   36.2620  -17.6150    0.0000 C   0  0
  1 35  1  0
 36  1  1  6
  2 40  1  0
  2 43  1  0
  3 46  1  0
  3 49  1  0
  4 35  2  0
  5 40  2  0
  6 49  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 26  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 37  1  0
 33 38  1  0
 34 40  1  0
 36 43  1  0
 36 46  1  0
 39 41  1  0
 39 42  1  0
 41 44  1  0
 42 45  1  0
 44 47  1  0
 45 48  1  0
 47 49  1  0
 48 51  1  0
 50 52  1  0
 50 53  1  0
 51 55  2  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 56 57  1  0
M  END
> <Synonyms>
TG(16:0/16:0/16:1(9Z))[iso3]
LMGL03010017

> <Source_Id>
HMDB05359
LMGL03010017

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/16:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13232

> <Molecular_Formula>
C51H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.72069

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   34.7810  -13.6250    0.0000 O   0  0
   36.9240  -14.0380    0.0000 O   0  0
   36.2100  -15.2750    0.0000 O   0  0
   34.0660  -14.8630    0.0000 O   0  0
   37.6390  -12.8000    0.0000 O   0  0
   35.4950  -16.5130    0.0000 O   0  0
   29.0650  -13.6250    0.0000 C   0  0
   28.3500  -14.0380    0.0000 C   0  0
   42.6400  -14.0380    0.0000 C   0  0
   43.3540  -13.6250    0.0000 C   0  0
   29.7790  -14.0380    0.0000 C   0  0
   27.6360  -13.6250    0.0000 C   0  0
   41.9250  -13.6250    0.0000 C   0  0
   44.0690  -14.0380    0.0000 C   0  0
   30.4940  -13.6250    0.0000 C   0  0
   26.9220  -14.0380    0.0000 C   0  0
   41.2110  -14.0380    0.0000 C   0  0
   44.7830  -13.6250    0.0000 C   0  0
   31.2080  -14.0380    0.0000 C   0  0
   26.2070  -13.6250    0.0000 C   0  0
   45.4980  -14.0380    0.0000 C   0  0
   40.4960  -13.6250    0.0000 C   0  0
   31.9230  -13.6250    0.0000 C   0  0
   25.4930  -14.0380    0.0000 C   0  0
   46.2120  -13.6250    0.0000 C   0  0
   39.7820  -14.0380    0.0000 C   0  0
   32.6370  -14.0380    0.0000 C   0  0
   24.7780  -13.6250    0.0000 C   0  0
   46.9270  -14.0380    0.0000 C   0  0
   39.0680  -13.6250    0.0000 C   0  0
   33.3520  -13.6250    0.0000 C   0  0
   24.0640  -14.0380    0.0000 C   0  0
   47.6410  -13.6250    0.0000 C   0  0
   38.3530  -14.0380    0.0000 C   0  0
   34.0660  -14.0380    0.0000 C   0  0
   37.6390  -18.5750    0.0000 C   0  0
   35.4950  -14.0380    0.0000 C   0  0  2  0  0  0
   38.3530  -18.9880    0.0000 C   0  0
   23.3490  -13.6250    0.0000 C   0  0
   48.3560  -14.0380    0.0000 C   0  0
   37.6390  -17.7500    0.0000 C   0  0
   37.6390  -13.6250    0.0000 C   0  0
   36.9240  -18.9880    0.0000 C   0  0
   36.9240  -19.8130    0.0000 C   0  0
   38.3530  -19.8130    0.0000 C   0  0
   36.2100  -18.5750    0.0000 C   0  0
   37.6390  -20.2250    0.0000 C   0  0
   36.9240  -17.3380    0.0000 C   0  0
   36.2100  -13.6250    0.0000 C   0  0
   39.0680  -20.2250    0.0000 C   0  0
   35.4950  -14.8630    0.0000 C   0  0
   36.2100  -17.7500    0.0000 C   0  0
   37.6390  -21.0500    0.0000 C   0  0
   36.9240  -16.5130    0.0000 C   0  0
   39.0680  -21.0500    0.0000 C   0  0
   35.4950  -17.3380    0.0000 C   0  0
   38.3530  -21.4630    0.0000 C   0  0
   36.2100  -16.1000    0.0000 C   0  0
   34.7810  -17.7500    0.0000 C   0  0
  1 35  1  0
 37  1  1  6
  2 42  1  0
  2 49  1  0
  3 51  1  0
  3 58  1  0
  4 35  2  0
  5 42  2  0
  6 58  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 21  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 39  1  0
 33 40  1  0
 34 42  1  0
 36 38  1  0
 36 41  1  0
 37 49  1  0
 37 51  1  0
 38 45  1  0
 41 48  1  0
 43 44  1  0
 43 46  1  0
 44 47  1  0
 45 50  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  0
 50 55  1  0
 52 56  1  0
 53 57  1  0
 54 58  1  0
 55 57  2  0
 56 59  1  0
M  END
> <Synonyms>
TG(16:0/16:0/18:1(9Z))[iso3]
LMGL03010006

> <Source_Id>
HMDB05360
LMGL03010006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13233

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   18.2350   -2.9680    0.0000 O   0  0
   16.0920   -2.5560    0.0000 O   0  0
   16.8060   -1.3180    0.0000 O   0  0
   18.9500   -1.7310    0.0000 O   0  0
   15.3770   -3.7930    0.0000 O   0  0
   17.5210   -0.0810    0.0000 O   0  0
   23.9510   -2.9680    0.0000 C   0  0
   24.6650   -2.5560    0.0000 C   0  0
   10.3760   -2.5560    0.0000 C   0  0
    9.6610   -2.9680    0.0000 C   0  0
   23.2360   -2.5560    0.0000 C   0  0
   25.3800   -2.9680    0.0000 C   0  0
   11.0900   -2.9680    0.0000 C   0  0
    8.9470   -2.5560    0.0000 C   0  0
   22.5220   -2.9680    0.0000 C   0  0
   26.0940   -2.5560    0.0000 C   0  0
   11.8050   -2.5560    0.0000 C   0  0
    8.2320   -2.9680    0.0000 C   0  0
   21.8070   -2.5560    0.0000 C   0  0
   26.8090   -2.9680    0.0000 C   0  0
   12.5190   -2.9680    0.0000 C   0  0
    7.5180   -2.5560    0.0000 C   0  0
   21.0930   -2.9680    0.0000 C   0  0
   27.5230   -2.5560    0.0000 C   0  0
   13.2340   -2.5560    0.0000 C   0  0
    6.8040   -2.9680    0.0000 C   0  0
   20.3780   -2.5560    0.0000 C   0  0
   28.2380   -2.9680    0.0000 C   0  0
    6.0890   -2.5560    0.0000 C   0  0
   13.9480   -2.9680    0.0000 C   0  0
   14.6630    2.3940    0.0000 C   0  0
   14.6630    3.2190    0.0000 C   0  0
   19.6640   -2.9680    0.0000 C   0  0
   15.3770    1.9820    0.0000 C   0  0
   28.9520   -2.5560    0.0000 C   0  0
    5.3750   -2.9680    0.0000 C   0  0
   14.6630   -2.5560    0.0000 C   0  0
   13.9480    3.6320    0.0000 C   0  0
   15.3770    1.1570    0.0000 C   0  0
   13.9480    4.4570    0.0000 C   0  0
   16.0920    0.7440    0.0000 C   0  0
   13.2340    4.8690    0.0000 C   0  0
   17.5210   -2.5560    0.0000 C   0  0  2  0  0  0
   18.9500   -2.5560    0.0000 C   0  0
   29.6670   -2.9680    0.0000 C   0  0
   15.3770    4.4570    0.0000 C   0  0
   16.0920   -0.0810    0.0000 C   0  0
    4.6600   -2.5560    0.0000 C   0  0
   15.3770    3.6320    0.0000 C   0  0
   15.3770   -2.9680    0.0000 C   0  0
   14.6630    4.8690    0.0000 C   0  0
   16.0920    3.2190    0.0000 C   0  0
   16.8060   -2.9680    0.0000 C   0  0
   14.6630    5.6940    0.0000 C   0  0
   17.5210   -1.7310    0.0000 C   0  0
   13.2340    5.6940    0.0000 C   0  0
   16.0920    2.3940    0.0000 C   0  0
   13.9480    6.1070    0.0000 C   0  0
   16.8060   -0.4930    0.0000 C   0  0
   16.8060    1.9820    0.0000 C   0  0
   16.8060    1.1570    0.0000 C   0  0
  1 43  1  0
  1 44  1  0
  2 50  1  0
  2 53  1  0
  3 55  1  0
  3 59  1  0
  4 44  2  0
  5 50  2  0
  6 59  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 30  1  0
 26 29  1  0
 27 33  1  0
 28 35  1  0
 29 36  1  0
 30 37  1  0
 31 32  1  0
 31 34  1  0
 32 38  1  0
 33 44  1  0
 34 39  1  0
 35 45  1  0
 36 48  1  0
 37 50  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 47  1  0
 42 56  1  0
 43 53  1  6
 43 55  1  0
 46 49  1  0
 46 51  1  0
 47 59  1  0
 49 52  1  0
 51 54  1  0
 52 57  1  0
 54 58  1  0
 56 58  2  0
 57 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:0/16:0/20:1(11Z))[iso3]
LMGL03010096

> <Source_Id>
HMDB05361
LMGL03010096

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13234

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   33.7670  -13.6980    0.0000 O   0  0
   35.9100  -14.1100    0.0000 O   0  0
   35.1960  -15.3480    0.0000 O   0  0
   33.0520  -14.9360    0.0000 O   0  0
   36.6250  -12.8730    0.0000 O   0  0
   34.4810  -16.5860    0.0000 O   0  0
   28.0510  -13.6980    0.0000 C   0  0
   27.3370  -14.1100    0.0000 C   0  0
   41.6260  -14.1100    0.0000 C   0  0
   42.3400  -13.6980    0.0000 C   0  0
   28.7660  -14.1100    0.0000 C   0  0
   26.6220  -13.6980    0.0000 C   0  0
   40.9120  -13.6980    0.0000 C   0  0
   43.0550  -14.1100    0.0000 C   0  0
   29.4800  -13.6980    0.0000 C   0  0
   25.9080  -14.1100    0.0000 C   0  0
   40.1970  -14.1100    0.0000 C   0  0
   43.7700  -13.6980    0.0000 C   0  0
   30.1940  -14.1100    0.0000 C   0  0
   25.1930  -13.6980    0.0000 C   0  0
   44.4840  -14.1100    0.0000 C   0  0
   39.4830  -13.6980    0.0000 C   0  0
   30.9090  -13.6980    0.0000 C   0  0
   24.4790  -14.1100    0.0000 C   0  0
   45.1980  -13.6980    0.0000 C   0  0
   38.7680  -14.1100    0.0000 C   0  0
   31.6240  -14.1100    0.0000 C   0  0
   23.7640  -13.6980    0.0000 C   0  0
   45.9130  -14.1100    0.0000 C   0  0
   38.0540  -13.6980    0.0000 C   0  0
   32.3380  -13.6980    0.0000 C   0  0
   23.0500  -14.1100    0.0000 C   0  0
   46.6270  -13.6980    0.0000 C   0  0
   37.3390  -14.1100    0.0000 C   0  0
   33.0520  -14.1100    0.0000 C   0  0
   22.3350  -13.6980    0.0000 C   0  0
   34.4810  -14.1100    0.0000 C   0  0  2  0  0  0
   47.3420  -14.1100    0.0000 C   0  0
   36.6250  -13.6980    0.0000 C   0  0
   35.1960  -13.6980    0.0000 C   0  0
   36.6250  -18.6480    0.0000 C   0  0
   36.6250  -17.8230    0.0000 C   0  0
   34.4810  -14.9360    0.0000 C   0  0
   37.3390  -19.0600    0.0000 C   0  0
   35.9100  -17.4100    0.0000 C   0  0
   37.3390  -19.8860    0.0000 C   0  0
   35.9100  -16.5860    0.0000 C   0  0
   38.0540  -20.2980    0.0000 C   0  0
   35.1960  -16.1730    0.0000 C   0  0
   38.0540  -21.1230    0.0000 C   0  0
   37.3390  -21.5360    0.0000 C   0  0
   36.6250  -21.1230    0.0000 C   0  0
   34.4810  -19.8860    0.0000 C   0  0
   35.1960  -20.2980    0.0000 C   0  0
   35.9100  -21.5360    0.0000 C   0  0
   34.4810  -19.0600    0.0000 C   0  0
   35.1960  -21.1230    0.0000 C   0  0
   33.7670  -18.6480    0.0000 C   0  0
   33.7670  -17.8230    0.0000 C   0  0
  1 35  1  0
  1 37  1  0
  2 39  1  0
  2 40  1  0
  3 43  1  0
  3 49  1  0
  4 35  2  0
  5 39  2  0
  6 49  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 21  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 38  1  0
 34 39  1  0
 37 40  1  6
 37 43  1  0
 41 42  1  0
 41 44  1  0
 42 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 55  1  0
 53 54  1  0
 53 56  1  0
 54 57  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
M  END
> <Synonyms>
TG(16:0/16:0/18:2(9Z,12Z))[iso3]
LMGL03010044

> <Source_Id>
HMDB05362
LMGL03010044

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13235

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   33.6280  -13.3910    0.0000 O   0  0
   35.7720  -13.8040    0.0000 O   0  0
   32.9140  -14.6290    0.0000 O   0  0
   36.4860  -12.5660    0.0000 O   0  0
   35.0570  -15.0410    0.0000 O   0  0
   34.3430  -16.2790    0.0000 O   0  0
   27.9130  -13.3910    0.0000 C   0  0
   27.1980  -13.8040    0.0000 C   0  0
   42.2020  -13.3910    0.0000 C   0  0
   41.4880  -13.8040    0.0000 C   0  0
   28.6270  -13.8040    0.0000 C   0  0
   26.4840  -13.3910    0.0000 C   0  0
   42.9170  -13.8040    0.0000 C   0  0
   40.7730  -13.3910    0.0000 C   0  0
   29.3420  -13.3910    0.0000 C   0  0
   25.7690  -13.8040    0.0000 C   0  0
   43.6310  -13.3910    0.0000 C   0  0
   40.0590  -13.8040    0.0000 C   0  0
   30.0560  -13.8040    0.0000 C   0  0
   25.0550  -13.3910    0.0000 C   0  0
   44.3460  -13.8040    0.0000 C   0  0
   39.3440  -13.3910    0.0000 C   0  0
   30.7710  -13.3910    0.0000 C   0  0
   24.3400  -13.8040    0.0000 C   0  0
   45.0600  -13.3910    0.0000 C   0  0
   38.6300  -13.8040    0.0000 C   0  0
   23.6260  -13.3910    0.0000 C   0  0
   31.4850  -13.8040    0.0000 C   0  0
   45.7740  -13.8040    0.0000 C   0  0
   37.9150  -13.3910    0.0000 C   0  0
   22.9110  -13.8040    0.0000 C   0  0
   46.4890  -13.3910    0.0000 C   0  0
   32.2000  -13.3910    0.0000 C   0  0
   37.2010  -13.8040    0.0000 C   0  0
   22.1970  -13.3910    0.0000 C   0  0
   47.2030  -13.8040    0.0000 C   0  0
   32.9140  -13.8040    0.0000 C   0  0
   36.4860  -13.3910    0.0000 C   0  0
   34.3430  -13.8040    0.0000 C   0  0  2  0  0  0
   35.0570  -13.3910    0.0000 C   0  0
   34.3430  -14.6290    0.0000 C   0  0
   35.0570  -15.8660    0.0000 C   0  0
   35.7720  -16.2790    0.0000 C   0  0
   35.7720  -17.1040    0.0000 C   0  0
   36.4860  -17.5160    0.0000 C   0  0
   36.4860  -18.3410    0.0000 C   0  0
   33.6280  -19.9910    0.0000 C   0  0
   32.9140  -19.5790    0.0000 C   0  0
   34.3430  -19.5790    0.0000 C   0  0
   32.2000  -19.9910    0.0000 C   0  0
   35.7720  -18.7540    0.0000 C   0  0
   35.0570  -18.3410    0.0000 C   0  0
   35.0570  -19.9910    0.0000 C   0  0
   31.4850  -19.5790    0.0000 C   0  0
   31.4850  -18.7540    0.0000 C   0  0
   34.3430  -18.7540    0.0000 C   0  0
   32.2000  -18.3410    0.0000 C   0  0
   33.6280  -18.3410    0.0000 C   0  0
   33.6280  -17.5160    0.0000 C   0  0
   32.2000  -17.5160    0.0000 C   0  0
   32.9140  -17.1040    0.0000 C   0  0
  1 37  1  0
  1 39  1  0
  2 38  1  0
  2 40  1  0
  3 37  2  0
  4 38  2  0
  5 41  1  0
  5 42  1  0
  6 42  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 28  1  0
 24 27  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 33  1  0
 29 32  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 39 40  1  6
 39 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 51  2  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 49 53  1  0
 50 54  1  0
 51 52  1  0
 52 56  1  0
 54 55  2  0
 55 57  1  0
 56 58  2  0
 57 60  1  0
 58 59  1  0
 59 61  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(16:0/16:0/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010160

> <Source_Id>
HMDB05363
LMGL03010160

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13236

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   17.6940   -0.8880    0.0000 O   0  0
   15.5510   -0.4750    0.0000 O   0  0
   17.6940    0.7620    0.0000 O   0  0
   18.4090    0.3500    0.0000 O   0  0
   14.8360   -1.7130    0.0000 O   0  0
   16.9800    2.0000    0.0000 O   0  0
   24.1250   -0.4750    0.0000 C   0  0
   24.8390   -0.8880    0.0000 C   0  0
    9.1210   -0.8880    0.0000 C   0  0
    8.4060   -0.4750    0.0000 C   0  0
   23.4100   -0.8880    0.0000 C   0  0
   25.5540   -0.4750    0.0000 C   0  0
    9.8350   -0.4750    0.0000 C   0  0
    7.6920   -0.8880    0.0000 C   0  0
   22.6960   -0.4750    0.0000 C   0  0
   26.2680   -0.8880    0.0000 C   0  0
   10.5500   -0.8880    0.0000 C   0  0
    6.9770   -0.4750    0.0000 C   0  0
   21.9810   -0.8880    0.0000 C   0  0
   26.9820   -0.4750    0.0000 C   0  0
   11.2640   -0.4750    0.0000 C   0  0
    6.2630   -0.8880    0.0000 C   0  0
   20.5520    5.7120    0.0000 C   0  0
   20.5520    6.5370    0.0000 C   0  0
   19.8380    5.3000    0.0000 C   0  0
   21.2670    6.9500    0.0000 C   0  0
   21.2670   -0.4750    0.0000 C   0  0
   27.6970   -0.8880    0.0000 C   0  0
   11.9790   -0.8880    0.0000 C   0  0
    5.5480   -0.4750    0.0000 C   0  0
   19.8380    4.4750    0.0000 C   0  0
   21.2670    7.7750    0.0000 C   0  0
   19.1230    4.0620    0.0000 C   0  0
   20.5520   -0.8880    0.0000 C   0  0
   21.9810    8.1870    0.0000 C   0  0
   28.4110   -0.4750    0.0000 C   0  0
   12.6930   -0.4750    0.0000 C   0  0
    4.8340   -0.8880    0.0000 C   0  0
   19.1230    3.2370    0.0000 C   0  0
   21.9810    9.0120    0.0000 C   0  0
   19.8380   -0.4750    0.0000 C   0  0
   29.1260   -0.8880    0.0000 C   0  0
   13.4080   -0.8880    0.0000 C   0  0
    4.1190   -0.4750    0.0000 C   0  0
   18.4090    2.8250    0.0000 C   0  0
   22.6960    9.4250    0.0000 C   0  0
   19.1230   -0.8880    0.0000 C   0  0
   29.8400   -0.4750    0.0000 C   0  0
    3.4050   -0.8880    0.0000 C   0  0
   14.1220   -0.4750    0.0000 C   0  0
   18.4090    2.0000    0.0000 C   0  0
   22.6960   10.2500    0.0000 C   0  0
   16.9800   -0.4750    0.0000 C   0  0
   18.4090   -0.4750    0.0000 C   0  0
   30.5550   -0.8880    0.0000 C   0  0
    2.6900   -0.4750    0.0000 C   0  0
   14.8360   -0.8880    0.0000 C   0  0
   16.2650   -0.8880    0.0000 C   0  0
   16.9800    0.3500    0.0000 C   0  0
   17.6940    1.5870    0.0000 C   0  0
   23.4100   10.6620    0.0000 C   0  0
  1 53  1  0
  1 54  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 54  2  0
  5 57  2  0
  6 60  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 31  1  0
 26 32  1  0
 27 34  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 33  1  0
 32 35  1  0
 33 39  1  0
 34 41  1  0
 35 40  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 50  1  0
 44 49  1  0
 45 51  1  0
 46 52  1  0
 47 54  1  0
 48 55  1  0
 49 56  1  0
 50 57  1  0
 51 60  1  0
 52 61  1  0
 53 58  1  0
 53 59  1  0
M  END
> <Synonyms>
TG(16:0/18:0/18:0)[iso3]

> <Source_Id>
HMDB05365

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/18:0/18:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13237

> <Molecular_Formula>
C55H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   18.6350   -0.3170    0.0000 O   0  0
   16.4920    0.0950    0.0000 O   0  0
   18.6350    1.3330    0.0000 O   0  0
   19.3500    0.9200    0.0000 O   0  0
   15.7770   -1.1420    0.0000 O   0  0
   17.9210    2.5700    0.0000 O   0  0
    9.3470    0.0950    0.0000 C   0  0
    8.6320   -0.3170    0.0000 C   0  0
   10.0610   -0.3170    0.0000 C   0  0
    7.9180    0.0950    0.0000 C   0  0
   10.7760    0.0950    0.0000 C   0  0
    7.2040   -0.3170    0.0000 C   0  0
   11.4900   -0.3170    0.0000 C   0  0
    6.4890    0.0950    0.0000 C   0  0
   25.0650    0.0950    0.0000 C   0  0
   25.7800   -0.3170    0.0000 C   0  0
   24.3510   -0.3170    0.0000 C   0  0
   26.4940    0.0950    0.0000 C   0  0
   23.6360    0.0950    0.0000 C   0  0
   12.2050    0.0950    0.0000 C   0  0
    5.7750   -0.3170    0.0000 C   0  0
   27.2090   -0.3170    0.0000 C   0  0
   22.9220   -0.3170    0.0000 C   0  0
   27.9230    0.0950    0.0000 C   0  0
   12.9190   -0.3170    0.0000 C   0  0
    5.0600    0.0950    0.0000 C   0  0
   21.4930    6.2830    0.0000 C   0  0
   21.4930    7.1080    0.0000 C   0  0
   20.7780    5.8700    0.0000 C   0  0
   22.2070    7.5200    0.0000 C   0  0
   22.2070    0.0950    0.0000 C   0  0
   28.6380   -0.3170    0.0000 C   0  0
   20.7780    5.0450    0.0000 C   0  0
   22.2070    8.3450    0.0000 C   0  0
   13.6340    0.0950    0.0000 C   0  0
    4.3460   -0.3170    0.0000 C   0  0
   21.4930   -0.3170    0.0000 C   0  0
   20.0640    4.6330    0.0000 C   0  0
   22.9220    8.7580    0.0000 C   0  0
   29.3520    0.0950    0.0000 C   0  0
   20.0640    3.8080    0.0000 C   0  0
   22.9220    9.5830    0.0000 C   0  0
    3.6310    0.0950    0.0000 C   0  0
   14.3480   -0.3170    0.0000 C   0  0
   20.7780    0.0950    0.0000 C   0  0
   30.0670   -0.3170    0.0000 C   0  0
   19.3500    3.3950    0.0000 C   0  0
   23.6360    9.9950    0.0000 C   0  0
    2.9170   -0.3170    0.0000 C   0  0
   15.0630    0.0950    0.0000 C   0  0
   20.0640   -0.3170    0.0000 C   0  0
   30.7810    0.0950    0.0000 C   0  0
   19.3500    2.5700    0.0000 C   0  0
   23.6360   10.8200    0.0000 C   0  0
   17.9210    0.0950    0.0000 C   0  0  1  0  0  0
   19.3500    0.0950    0.0000 C   0  0
    2.2020    0.0950    0.0000 C   0  0
   15.7770   -0.3170    0.0000 C   0  0
   31.4960   -0.3170    0.0000 C   0  0
   17.2060   -0.3170    0.0000 C   0  0
   17.9210    0.9200    0.0000 C   0  0
   18.6350    2.1580    0.0000 C   0  0
   24.3510   11.2330    0.0000 C   0  0
  1 55  1  0
  1 56  1  0
  2 58  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 56  2  0
  5 58  2  0
  6 62  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 20  1  0
 14 21  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 22  1  0
 19 23  1  0
 20 25  1  0
 21 26  1  0
 22 24  1  0
 23 31  1  0
 24 32  1  0
 25 35  1  0
 26 36  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 37  1  0
 32 40  1  0
 33 38  1  0
 34 39  1  0
 35 44  1  0
 36 43  1  0
 37 45  1  0
 38 41  1  0
 39 42  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  0
 49 57  1  0
 50 58  1  0
 51 56  1  0
 52 59  1  0
 53 62  1  0
 54 63  1  0
 55 60  1  1
 55 61  1  0
M  END
> <Synonyms>
TG(16:0/18:0/20:0)[iso6]
LMGL03010175

> <Source_Id>
HMDB05366
LMGL03010175

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:0/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13238

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   36.8560  -13.9870    0.0000 O   0  0
   38.9990  -14.4000    0.0000 O   0  0
   38.2850  -15.6370    0.0000 O   0  0
   36.1410  -15.2250    0.0000 O   0  0
   39.7140  -13.1620    0.0000 O   0  0
   37.5700  -16.8750    0.0000 O   0  0
   30.4260  -14.4000    0.0000 C   0  0
   29.7110  -13.9870    0.0000 C   0  0
   31.1400  -13.9870    0.0000 C   0  0
   28.9960  -14.4000    0.0000 C   0  0
   31.8540  -14.4000    0.0000 C   0  0
   28.2820  -13.9870    0.0000 C   0  0
   32.5690  -13.9870    0.0000 C   0  0
   27.5680  -14.4000    0.0000 C   0  0
   44.7150  -14.4000    0.0000 C   0  0
   45.4290  -13.9870    0.0000 C   0  0
   44.0000  -13.9870    0.0000 C   0  0
   46.1440  -14.4000    0.0000 C   0  0
   33.2830  -14.4000    0.0000 C   0  0
   26.8530  -13.9870    0.0000 C   0  0
   43.2860  -14.4000    0.0000 C   0  0
   46.8580  -13.9870    0.0000 C   0  0
   47.5730  -14.4000    0.0000 C   0  0
   42.5720  -13.9870    0.0000 C   0  0
   33.9980  -13.9870    0.0000 C   0  0
   26.1390  -14.4000    0.0000 C   0  0
   48.2870  -13.9870    0.0000 C   0  0
   41.8570  -14.4000    0.0000 C   0  0
   34.7120  -14.4000    0.0000 C   0  0
   25.4240  -13.9870    0.0000 C   0  0
   49.0020  -14.4000    0.0000 C   0  0
   41.1420  -13.9870    0.0000 C   0  0
   35.4270  -13.9870    0.0000 C   0  0
   24.7100  -14.4000    0.0000 C   0  0
   49.7160  -13.9870    0.0000 C   0  0
   40.4280  -14.4000    0.0000 C   0  0
   36.1410  -14.4000    0.0000 C   0  0
   23.9950  -13.9870    0.0000 C   0  0
   37.5700  -14.4000    0.0000 C   0  0
   50.4310  -14.4000    0.0000 C   0  0
   39.7140  -18.9370    0.0000 C   0  0
   39.7140  -13.9870    0.0000 C   0  0
   40.4280  -19.3500    0.0000 C   0  0
   39.7140  -18.1120    0.0000 C   0  0
   38.9990  -19.3500    0.0000 C   0  0
   38.9990  -20.1750    0.0000 C   0  0
   40.4280  -20.1750    0.0000 C   0  0
   38.2850  -13.9870    0.0000 C   0  0
   38.9990  -17.7000    0.0000 C   0  0
   38.2850  -18.9370    0.0000 C   0  0
   39.7140  -20.5870    0.0000 C   0  0
   37.5700  -15.2250    0.0000 C   0  0
   41.1420  -20.5870    0.0000 C   0  0
   38.2850  -18.1120    0.0000 C   0  0
   39.7140  -21.4120    0.0000 C   0  0
   38.9990  -16.8750    0.0000 C   0  0
   41.1420  -21.4120    0.0000 C   0  0
   37.5700  -17.7000    0.0000 C   0  0
   40.4280  -21.8250    0.0000 C   0  0
   38.2850  -16.4620    0.0000 C   0  0
   36.8560  -18.1120    0.0000 C   0  0
  1 37  1  0
  1 39  1  0
  2 42  1  0
  2 48  1  0
  3 52  1  0
  3 60  1  0
  4 37  2  0
  5 42  2  0
  6 60  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 24  1  0
 22 23  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 40  1  0
 36 42  1  0
 39 48  1  0
 39 52  1  0
 41 43  1  0
 41 44  1  0
 43 47  1  0
 44 49  1  0
 45 46  1  0
 45 50  1  0
 46 51  1  0
 47 53  1  0
 49 56  1  0
 50 54  1  0
 51 55  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 56 60  1  0
 57 59  2  0
 58 61  1  0
M  END
> <Synonyms>
TG(16:0/18:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB05367

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/18:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13239

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   37.1250  -14.3490    0.0000 O   0  0
   39.2680  -14.7620    0.0000 O   0  0
   38.5540  -15.9990    0.0000 O   0  0
   36.4100  -15.5860    0.0000 O   0  0
   39.9830  -13.5240    0.0000 O   0  0
   37.8390  -17.2360    0.0000 O   0  0
   30.6940  -14.7620    0.0000 C   0  0
   29.9800  -14.3490    0.0000 C   0  0
   31.4090  -14.3490    0.0000 C   0  0
   29.2660  -14.7620    0.0000 C   0  0
   32.1230  -14.7620    0.0000 C   0  0
   28.5510  -14.3490    0.0000 C   0  0
   32.8380  -14.3490    0.0000 C   0  0
   27.8370  -14.7620    0.0000 C   0  0
   44.9840  -14.7620    0.0000 C   0  0
   45.6980  -14.3490    0.0000 C   0  0
   44.2690  -14.3490    0.0000 C   0  0
   46.4130  -14.7620    0.0000 C   0  0
   33.5520  -14.7620    0.0000 C   0  0
   27.1220  -14.3490    0.0000 C   0  0
   43.5550  -14.7620    0.0000 C   0  0
   47.1270  -14.3490    0.0000 C   0  0
   42.8400  -14.3490    0.0000 C   0  0
   47.8420  -14.7620    0.0000 C   0  0
   34.2670  -14.3490    0.0000 C   0  0
   26.4080  -14.7620    0.0000 C   0  0
   42.1260  -14.7620    0.0000 C   0  0
   48.5560  -14.3490    0.0000 C   0  0
   34.9810  -14.7620    0.0000 C   0  0
   25.6930  -14.3490    0.0000 C   0  0
   49.2710  -14.7620    0.0000 C   0  0
   41.4120  -14.3490    0.0000 C   0  0
   35.6960  -14.3490    0.0000 C   0  0
   24.9790  -14.7620    0.0000 C   0  0
   40.6970  -19.7120    0.0000 C   0  0
   40.6970  -20.5360    0.0000 C   0  0
   39.9830  -19.2990    0.0000 C   0  0
   49.9850  -14.3490    0.0000 C   0  0
   40.6970  -14.7620    0.0000 C   0  0
   41.4120  -20.9490    0.0000 C   0  0
   39.9830  -18.4740    0.0000 C   0  0
   41.4120  -21.7740    0.0000 C   0  0
   39.2680  -18.0620    0.0000 C   0  0
   36.4100  -14.7620    0.0000 C   0  0
   37.8390  -14.7620    0.0000 C   0  0  2  0  0  0
   24.2640  -14.3490    0.0000 C   0  0
   42.1260  -22.1860    0.0000 C   0  0
   50.7000  -14.7620    0.0000 C   0  0
   39.2680  -17.2360    0.0000 C   0  0
   39.9830  -14.3490    0.0000 C   0  0
   39.9830  -21.7740    0.0000 C   0  0
   39.9830  -20.9490    0.0000 C   0  0
   38.5540  -14.3490    0.0000 C   0  0
   40.6970  -22.1860    0.0000 C   0  0
   39.2680  -20.5360    0.0000 C   0  0
   37.8390  -15.5860    0.0000 C   0  0
   40.6970  -23.0120    0.0000 C   0  0
   42.1260  -23.0120    0.0000 C   0  0
   39.2680  -19.7120    0.0000 C   0  0
   41.4120  -23.4240    0.0000 C   0  0
   38.5540  -16.8240    0.0000 C   0  0
   38.5540  -19.2990    0.0000 C   0  0
   38.5540  -18.4740    0.0000 C   0  0
  1 44  1  0
 45  1  1  6
  2 50  1  0
  2 53  1  0
  3 56  1  0
  3 61  1  0
  4 44  2  0
  5 50  2  0
  6 61  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 32  1  0
 28 31  1  0
 29 33  1  0
 30 34  1  0
 31 38  1  0
 32 39  1  0
 33 44  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 40  1  0
 37 41  1  0
 38 48  1  0
 39 50  1  0
 40 42  1  0
 41 43  1  0
 42 47  1  0
 43 49  1  0
 45 53  1  0
 45 56  1  0
 47 58  1  0
 49 61  1  0
 51 52  1  0
 51 54  1  0
 52 55  1  0
 54 57  1  0
 55 59  1  0
 57 60  1  0
 58 60  2  0
 59 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:0/18:0/20:1(11Z))[iso6]
LMGL03010205

> <Source_Id>
HMDB05368
LMGL03010205

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13240

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   35.8400  -14.0580    0.0000 O   0  0
   37.9830  -14.4700    0.0000 O   0  0
   37.2690  -15.7080    0.0000 O   0  0
   35.1250  -15.2950    0.0000 O   0  0
   38.6980  -13.2330    0.0000 O   0  0
   36.5540  -16.9450    0.0000 O   0  0
   29.4100  -14.4700    0.0000 C   0  0
   28.6950  -14.0580    0.0000 C   0  0
   30.1240  -14.0580    0.0000 C   0  0
   27.9800  -14.4700    0.0000 C   0  0
   30.8380  -14.4700    0.0000 C   0  0
   27.2660  -14.0580    0.0000 C   0  0
   31.5530  -14.0580    0.0000 C   0  0
   26.5520  -14.4700    0.0000 C   0  0
   43.6990  -14.4700    0.0000 C   0  0
   44.4130  -14.0580    0.0000 C   0  0
   42.9840  -14.0580    0.0000 C   0  0
   45.1280  -14.4700    0.0000 C   0  0
   32.2670  -14.4700    0.0000 C   0  0
   25.8370  -14.0580    0.0000 C   0  0
   42.2700  -14.4700    0.0000 C   0  0
   45.8420  -14.0580    0.0000 C   0  0
   46.5570  -14.4700    0.0000 C   0  0
   41.5560  -14.0580    0.0000 C   0  0
   32.9820  -14.0580    0.0000 C   0  0
   25.1230  -14.4700    0.0000 C   0  0
   47.2710  -14.0580    0.0000 C   0  0
   40.8410  -14.4700    0.0000 C   0  0
   33.6960  -14.4700    0.0000 C   0  0
   24.4080  -14.0580    0.0000 C   0  0
   47.9860  -14.4700    0.0000 C   0  0
   40.1260  -14.0580    0.0000 C   0  0
   34.4110  -14.0580    0.0000 C   0  0
   23.6940  -14.4700    0.0000 C   0  0
   48.7000  -14.0580    0.0000 C   0  0
   39.4120  -14.4700    0.0000 C   0  0
   35.1250  -14.4700    0.0000 C   0  0
   22.9790  -14.0580    0.0000 C   0  0
   36.5540  -14.4700    0.0000 C   0  0  2  0  0  0
   49.4150  -14.4700    0.0000 C   0  0
   38.6980  -14.0580    0.0000 C   0  0
   37.2690  -14.0580    0.0000 C   0  0
   36.5540  -15.2950    0.0000 C   0  0
   38.6980  -19.0080    0.0000 C   0  0
   38.6980  -18.1830    0.0000 C   0  0
   39.4120  -19.4200    0.0000 C   0  0
   37.9830  -17.7700    0.0000 C   0  0
   39.4120  -20.2450    0.0000 C   0  0
   37.9830  -16.9450    0.0000 C   0  0
   40.1260  -20.6580    0.0000 C   0  0
   37.2690  -16.5330    0.0000 C   0  0
   40.1260  -21.4830    0.0000 C   0  0
   39.4120  -21.8950    0.0000 C   0  0
   38.6980  -21.4830    0.0000 C   0  0
   36.5540  -20.2450    0.0000 C   0  0
   37.2690  -20.6580    0.0000 C   0  0
   37.9830  -21.8950    0.0000 C   0  0
   36.5540  -19.4200    0.0000 C   0  0
   37.2690  -21.4830    0.0000 C   0  0
   35.8400  -19.0080    0.0000 C   0  0
   35.8400  -18.1830    0.0000 C   0  0
  1 37  1  0
  1 39  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 51  1  0
  4 37  2  0
  5 41  2  0
  6 51  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 24  1  0
 22 23  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 40  1  0
 36 41  1  0
 39 42  1  6
 39 43  1  0
 44 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 57  1  0
 55 56  1  0
 55 58  1  0
 56 59  1  0
 57 59  2  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:0/18:0/18:2(9Z,12Z))[iso6]
LMGL03010104

> <Source_Id>
HMDB05369
LMGL03010104

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13241

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   35.7020  -13.7720    0.0000 O   0  0
   37.8450  -14.1840    0.0000 O   0  0
   34.9870  -15.0100    0.0000 O   0  0
   38.5590  -12.9470    0.0000 O   0  0
   37.1300  -15.4220    0.0000 O   0  0
   36.4160  -16.6600    0.0000 O   0  0
   29.2710  -14.1840    0.0000 C   0  0
   28.5570  -13.7720    0.0000 C   0  0
   29.9860  -13.7720    0.0000 C   0  0
   27.8420  -14.1840    0.0000 C   0  0
   30.7000  -14.1840    0.0000 C   0  0
   27.1280  -13.7720    0.0000 C   0  0
   31.4150  -13.7720    0.0000 C   0  0
   26.4130  -14.1840    0.0000 C   0  0
   44.2750  -13.7720    0.0000 C   0  0
   43.5610  -14.1840    0.0000 C   0  0
   44.9900  -14.1840    0.0000 C   0  0
   42.8460  -13.7720    0.0000 C   0  0
   32.1290  -14.1840    0.0000 C   0  0
   25.6990  -13.7720    0.0000 C   0  0
   45.7040  -13.7720    0.0000 C   0  0
   42.1320  -14.1840    0.0000 C   0  0
   46.4180  -14.1840    0.0000 C   0  0
   41.4170  -13.7720    0.0000 C   0  0
   32.8440  -13.7720    0.0000 C   0  0
   24.9840  -14.1840    0.0000 C   0  0
   47.1330  -13.7720    0.0000 C   0  0
   40.7030  -14.1840    0.0000 C   0  0
   24.2700  -13.7720    0.0000 C   0  0
   33.5580  -14.1840    0.0000 C   0  0
   47.8480  -14.1840    0.0000 C   0  0
   39.9880  -13.7720    0.0000 C   0  0
   23.5550  -14.1840    0.0000 C   0  0
   34.2720  -13.7720    0.0000 C   0  0
   48.5620  -13.7720    0.0000 C   0  0
   39.2740  -14.1840    0.0000 C   0  0
   22.8410  -13.7720    0.0000 C   0  0
   34.9870  -14.1840    0.0000 C   0  0
   49.2760  -14.1840    0.0000 C   0  0
   38.5590  -13.7720    0.0000 C   0  0
   36.4160  -14.1840    0.0000 C   0  0  2  0  0  0
   37.1300  -13.7720    0.0000 C   0  0
   36.4160  -15.0100    0.0000 C   0  0
   37.1300  -16.2470    0.0000 C   0  0
   37.8450  -16.6600    0.0000 C   0  0
   37.8450  -17.4840    0.0000 C   0  0
   38.5590  -17.8970    0.0000 C   0  0
   38.5590  -18.7220    0.0000 C   0  0
   35.7020  -20.3720    0.0000 C   0  0
   34.9870  -19.9600    0.0000 C   0  0
   36.4160  -19.9600    0.0000 C   0  0
   34.2720  -20.3720    0.0000 C   0  0
   37.8450  -19.1340    0.0000 C   0  0
   37.1300  -18.7220    0.0000 C   0  0
   37.1300  -20.3720    0.0000 C   0  0
   33.5580  -19.9600    0.0000 C   0  0
   33.5580  -19.1340    0.0000 C   0  0
   36.4160  -19.1340    0.0000 C   0  0
   34.2720  -18.7220    0.0000 C   0  0
   35.7020  -18.7220    0.0000 C   0  0
   35.7020  -17.8970    0.0000 C   0  0
   34.2720  -17.8970    0.0000 C   0  0
   34.9870  -17.4840    0.0000 C   0  0
  1 38  1  0
 41  1  1  6
  2 40  1  0
  2 42  1  0
  3 38  2  0
  4 40  2  0
  5 43  1  0
  5 44  1  0
  6 44  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 30  1  0
 26 29  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 41 42  1  0
 41 43  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 53  2  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 51 55  1  0
 52 56  1  0
 53 54  1  0
 54 58  1  0
 56 57  2  0
 57 59  1  0
 58 60  2  0
 59 62  1  0
 60 61  1  0
 61 63  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(16:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010315

> <Source_Id>
HMDB05370
LMGL03010315

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13242

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   18.0500    0.0090    0.0000 O   0  0
   15.9070    0.4210    0.0000 O   0  0
   18.0500    1.6590    0.0000 O   0  0
   18.7650    1.2460    0.0000 O   0  0
   15.1920   -0.8160    0.0000 O   0  0
   17.3360    2.8960    0.0000 O   0  0
   25.1950    0.0090    0.0000 C   0  0
   25.9100    0.4210    0.0000 C   0  0
    8.7620    0.4210    0.0000 C   0  0
    8.0480    0.0090    0.0000 C   0  0
   24.4800    0.4210    0.0000 C   0  0
   26.6240    0.0090    0.0000 C   0  0
    9.4770    0.0090    0.0000 C   0  0
    7.3330    0.4210    0.0000 C   0  0
   23.7660    0.0090    0.0000 C   0  0
   27.3380    0.4210    0.0000 C   0  0
   10.1910    0.4210    0.0000 C   0  0
    6.6190    0.0090    0.0000 C   0  0
   23.0520    0.4210    0.0000 C   0  0
   28.0530    0.0090    0.0000 C   0  0
   10.9060    0.0090    0.0000 C   0  0
    5.9040    0.4210    0.0000 C   0  0
   22.3370    0.0090    0.0000 C   0  0
   28.7670    0.4210    0.0000 C   0  0
   11.6200    0.4210    0.0000 C   0  0
    5.1900    0.0090    0.0000 C   0  0
   21.6230    0.4210    0.0000 C   0  0
   29.4820    0.0090    0.0000 C   0  0
   12.3340    0.0090    0.0000 C   0  0
    4.4750    0.4210    0.0000 C   0  0
   20.9080    6.6090    0.0000 C   0  0
   20.9080    7.4340    0.0000 C   0  0
   20.1940    6.1960    0.0000 C   0  0
   21.6230    7.8460    0.0000 C   0  0
   20.1940    5.3710    0.0000 C   0  0
   21.6230    8.6710    0.0000 C   0  0
   20.9080    0.0090    0.0000 C   0  0
   30.1960    0.4210    0.0000 C   0  0
   13.0490    0.4210    0.0000 C   0  0
    3.7610    0.0090    0.0000 C   0  0
   19.4790    4.9590    0.0000 C   0  0
   22.3370    9.0840    0.0000 C   0  0
   20.1940    0.4210    0.0000 C   0  0
   19.4790    4.1340    0.0000 C   0  0
   22.3370    9.9090    0.0000 C   0  0
   30.9110    0.0090    0.0000 C   0  0
    3.0460    0.4210    0.0000 C   0  0
   13.7640    0.0090    0.0000 C   0  0
   18.7650    3.7210    0.0000 C   0  0
   23.0520   10.3210    0.0000 C   0  0
   19.4790    0.0090    0.0000 C   0  0
   31.6250    0.4210    0.0000 C   0  0
    2.3320    0.0090    0.0000 C   0  0
   14.4780    0.4210    0.0000 C   0  0
   18.7650    2.8960    0.0000 C   0  0
   23.0520   11.1460    0.0000 C   0  0
   17.3360    0.4210    0.0000 C   0  0  1  0  0  0
   18.7650    0.4210    0.0000 C   0  0
   32.3400    0.0090    0.0000 C   0  0
    1.6180    0.4210    0.0000 C   0  0
   15.1920    0.0090    0.0000 C   0  0
   16.6210    0.0090    0.0000 C   0  0
   17.3360    1.2460    0.0000 C   0  0
   18.0500    2.4840    0.0000 C   0  0
   23.7660   11.5590    0.0000 C   0  0
  1 57  1  0
  1 58  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 58  2  0
  5 61  2  0
  6 64  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 37  1  0
 28 38  1  0
 29 39  1  0
 30 40  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 46  1  0
 39 48  1  0
 40 47  1  0
 41 44  1  0
 42 45  1  0
 43 51  1  0
 44 49  1  0
 45 50  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  0
 49 55  1  0
 50 56  1  0
 51 58  1  0
 52 59  1  0
 53 60  1  0
 54 61  1  0
 55 64  1  0
 56 65  1  0
 57 62  1  1
 57 63  1  0
M  END
> <Synonyms>
TG(16:0/20:0/20:0)[iso3]
LMGL03010335

> <Source_Id>
HMDB05371
LMGL03010335

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/20:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13243

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.1950  -14.7100    0.0000 O   0  0
   41.3380  -15.1230    0.0000 O   0  0
   40.6240  -16.3600    0.0000 O   0  0
   38.4800  -15.9480    0.0000 O   0  0
   42.0530  -13.8850    0.0000 O   0  0
   39.9100  -17.5980    0.0000 O   0  0
   32.0500  -14.7100    0.0000 C   0  0
   31.3360  -15.1230    0.0000 C   0  0
   32.7650  -15.1230    0.0000 C   0  0
   30.6210  -14.7100    0.0000 C   0  0
   33.4790  -14.7100    0.0000 C   0  0
   29.9070  -15.1230    0.0000 C   0  0
   34.1940  -15.1230    0.0000 C   0  0
   29.1920  -14.7100    0.0000 C   0  0
   34.9080  -14.7100    0.0000 C   0  0
   28.4780  -15.1230    0.0000 C   0  0
   35.6230  -15.1230    0.0000 C   0  0
   27.7640  -14.7100    0.0000 C   0  0
   47.0540  -15.1230    0.0000 C   0  0
   47.7690  -14.7100    0.0000 C   0  0
   46.3400  -14.7100    0.0000 C   0  0
   48.4830  -15.1230    0.0000 C   0  0
   45.6250  -15.1230    0.0000 C   0  0
   49.1980  -14.7100    0.0000 C   0  0
   36.3370  -14.7100    0.0000 C   0  0
   27.0490  -15.1230    0.0000 C   0  0
   44.9110  -14.7100    0.0000 C   0  0
   49.9120  -15.1230    0.0000 C   0  0
   37.0520  -15.1230    0.0000 C   0  0
   44.1960  -15.1230    0.0000 C   0  0
   50.6260  -14.7100    0.0000 C   0  0
   26.3340  -14.7100    0.0000 C   0  0
   51.3410  -15.1230    0.0000 C   0  0
   43.4820  -14.7100    0.0000 C   0  0
   37.7660  -14.7100    0.0000 C   0  0
   25.6200  -15.1230    0.0000 C   0  0
   42.7670  -20.0730    0.0000 C   0  0
   52.0560  -14.7100    0.0000 C   0  0
   42.7670  -20.8980    0.0000 C   0  0
   42.7670  -15.1230    0.0000 C   0  0
   42.0530  -19.6600    0.0000 C   0  0
   43.4820  -21.3100    0.0000 C   0  0
   42.0530  -18.8350    0.0000 C   0  0
   43.4820  -22.1350    0.0000 C   0  0
   41.3380  -18.4230    0.0000 C   0  0
   38.4800  -15.1230    0.0000 C   0  0
   24.9060  -14.7100    0.0000 C   0  0
   39.9100  -15.1230    0.0000 C   0  0  2  0  0  0
   44.1960  -22.5480    0.0000 C   0  0
   52.7700  -15.1230    0.0000 C   0  0
   42.0530  -14.7100    0.0000 C   0  0
   41.3380  -17.5980    0.0000 C   0  0
   40.6240  -14.7100    0.0000 C   0  0
   42.0530  -22.1350    0.0000 C   0  0
   42.0530  -21.3100    0.0000 C   0  0
   42.7670  -22.5480    0.0000 C   0  0
   39.9100  -15.9480    0.0000 C   0  0
   41.3380  -20.8980    0.0000 C   0  0
   42.7670  -23.3730    0.0000 C   0  0
   44.1960  -23.3730    0.0000 C   0  0
   41.3380  -20.0730    0.0000 C   0  0
   43.4820  -23.7850    0.0000 C   0  0
   40.6240  -17.1850    0.0000 C   0  0
   40.6240  -19.6600    0.0000 C   0  0
   40.6240  -18.8350    0.0000 C   0  0
  1 46  1  0
  1 48  1  0
  2 51  1  0
  2 53  1  0
  3 57  1  0
  3 63  1  0
  4 46  2  0
  5 51  2  0
  6 63  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 25  1  0
 18 26  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 32  1  0
 27 30  1  0
 28 31  1  0
 29 35  1  0
 30 34  1  0
 31 33  1  0
 32 36  1  0
 33 38  1  0
 34 40  1  0
 35 46  1  0
 36 47  1  0
 37 39  1  0
 37 41  1  0
 38 50  1  0
 39 42  1  0
 40 51  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 49  1  0
 45 52  1  0
 48 53  1  6
 48 57  1  0
 49 60  1  0
 52 63  1  0
 54 55  1  0
 54 56  1  0
 55 58  1  0
 56 59  1  0
 58 61  1  0
 59 62  1  0
 60 62  2  0
 61 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(16:0/20:0/20:1(11Z))[iso6]
LMGL03010383

> <Source_Id>
HMDB05372
LMGL03010383

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/20:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13244

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   37.9120  -18.0540    0.0000 O   0  0
   40.0560  -18.4670    0.0000 O   0  0
   37.1980  -19.2920    0.0000 O   0  0
   40.7700  -17.2300    0.0000 O   0  0
   39.3410  -19.7040    0.0000 O   0  0
   38.6260  -20.9420    0.0000 O   0  0
   30.7670  -18.0540    0.0000 C   0  0
   30.0530  -18.4670    0.0000 C   0  0
   31.4820  -18.4670    0.0000 C   0  0
   29.3380  -18.0540    0.0000 C   0  0
   32.1960  -18.0540    0.0000 C   0  0
   28.6240  -18.4670    0.0000 C   0  0
   32.9110  -18.4670    0.0000 C   0  0
   27.9100  -18.0540    0.0000 C   0  0
   33.6250  -18.0540    0.0000 C   0  0
   27.1950  -18.4670    0.0000 C   0  0
   34.3400  -18.4670    0.0000 C   0  0
   26.4800  -18.0540    0.0000 C   0  0
   46.4860  -18.0540    0.0000 C   0  0
   45.7710  -18.4670    0.0000 C   0  0
   47.2000  -18.4670    0.0000 C   0  0
   45.0570  -18.0540    0.0000 C   0  0
   47.9150  -18.0540    0.0000 C   0  0
   44.3420  -18.4670    0.0000 C   0  0
   35.0540  -18.0540    0.0000 C   0  0
   25.7660  -18.4670    0.0000 C   0  0
   48.6290  -18.4670    0.0000 C   0  0
   43.6280  -18.0540    0.0000 C   0  0
   49.3440  -18.0540    0.0000 C   0  0
   42.9130  -18.4670    0.0000 C   0  0
   25.0520  -18.0540    0.0000 C   0  0
   35.7690  -18.4670    0.0000 C   0  0
   50.0580  -18.4670    0.0000 C   0  0
   42.1990  -18.0540    0.0000 C   0  0
   24.3370  -18.4670    0.0000 C   0  0
   36.4830  -18.0540    0.0000 C   0  0
   50.7730  -18.0540    0.0000 C   0  0
   41.4840  -18.4670    0.0000 C   0  0
   23.6230  -18.0540    0.0000 C   0  0
   37.1980  -18.4670    0.0000 C   0  0
   51.4870  -18.4670    0.0000 C   0  0
   38.6260  -18.4670    0.0000 C   0  0  2  0  0  0
   40.7700  -18.0540    0.0000 C   0  0
   39.3410  -18.0540    0.0000 C   0  0
   38.6260  -19.2920    0.0000 C   0  0
   39.3410  -20.5300    0.0000 C   0  0
   40.0560  -20.9420    0.0000 C   0  0
   40.0560  -21.7670    0.0000 C   0  0
   40.7700  -22.1800    0.0000 C   0  0
   40.7700  -23.0040    0.0000 C   0  0
   37.9120  -24.6540    0.0000 C   0  0
   37.1980  -24.2420    0.0000 C   0  0
   40.0560  -23.4170    0.0000 C   0  0
   38.6260  -24.2420    0.0000 C   0  0
   36.4830  -24.6540    0.0000 C   0  0
   39.3410  -23.0040    0.0000 C   0  0
   39.3410  -24.6540    0.0000 C   0  0
   35.7690  -24.2420    0.0000 C   0  0
   38.6260  -23.4170    0.0000 C   0  0
   35.7690  -23.4170    0.0000 C   0  0
   36.4830  -23.0040    0.0000 C   0  0
   37.9120  -23.0040    0.0000 C   0  0
   37.9120  -22.1800    0.0000 C   0  0
   36.4830  -22.1800    0.0000 C   0  0
   37.1980  -21.7670    0.0000 C   0  0
  1 40  1  0
 42  1  1  6
  2 43  1  0
  2 44  1  0
  3 40  2  0
  4 43  2  0
  5 45  1  0
  5 46  1  0
  6 46  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 25  1  0
 18 26  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 32  1  0
 26 31  1  0
 27 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 43  1  0
 42 44  1  0
 42 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 53  2  0
 51 52  1  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 58 60  2  0
 59 62  2  0
 60 61  1  0
 61 64  1  0
 62 63  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(16:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010552

> <Source_Id>
HMDB05373
LMGL03010552

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13245

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   37.9520  -16.4940    0.0000 O   0  0
   40.8100  -16.4940    0.0000 O   0  0
   39.3800  -17.3190    0.0000 O   0  0
   37.2370  -15.2560    0.0000 O   0  0
   41.5240  -15.2560    0.0000 O   0  0
   37.9520  -17.3190    0.0000 O   0  0
   31.5210  -16.0810    0.0000 C   0  0
   30.8070  -16.4940    0.0000 C   0  0
   32.2360  -16.4940    0.0000 C   0  0
   30.0920  -16.0810    0.0000 C   0  0
   32.9500  -16.0810    0.0000 C   0  0
   29.3780  -16.4940    0.0000 C   0  0
   28.6640  -16.0810    0.0000 C   0  0
   33.6650  -16.4940    0.0000 C   0  0
   47.2400  -16.0810    0.0000 C   0  0
   46.5250  -16.4940    0.0000 C   0  0
   47.9540  -16.4940    0.0000 C   0  0
   45.8110  -16.0810    0.0000 C   0  0
   27.9490  -16.4940    0.0000 C   0  0
   34.3790  -16.0810    0.0000 C   0  0
   48.6690  -16.0810    0.0000 C   0  0
   45.0960  -16.4940    0.0000 C   0  0
   49.3830  -16.4940    0.0000 C   0  0
   44.3820  -16.0810    0.0000 C   0  0
   27.2340  -16.0810    0.0000 C   0  0
   35.0940  -16.4940    0.0000 C   0  0
   50.0980  -16.0810    0.0000 C   0  0
   43.6670  -16.4940    0.0000 C   0  0
   26.5200  -16.4940    0.0000 C   0  0
   35.8080  -16.0810    0.0000 C   0  0
   50.8120  -16.4940    0.0000 C   0  0
   42.9530  -16.0810    0.0000 C   0  0
   25.8060  -16.0810    0.0000 C   0  0
   36.5230  -16.4940    0.0000 C   0  0
   51.5260  -16.0810    0.0000 C   0  0
   42.2380  -16.4940    0.0000 C   0  0
   25.0910  -16.4940    0.0000 C   0  0
   37.2370  -16.0810    0.0000 C   0  0
   52.2410  -16.4940    0.0000 C   0  0
   37.2370  -20.2060    0.0000 C   0  0
   37.9520  -19.7940    0.0000 C   0  0
   41.5240  -16.0810    0.0000 C   0  0
   39.3800  -16.4940    0.0000 C   0  0  1  0  0  0
   37.2370  -21.0310    0.0000 C   0  0
   37.9520  -18.9690    0.0000 C   0  0
   36.5230  -21.4440    0.0000 C   0  0
   38.6660  -16.0810    0.0000 C   0  0
   40.0950  -16.0810    0.0000 C   0  0
   38.6660  -18.5560    0.0000 C   0  0
   36.5230  -22.2690    0.0000 C   0  0
   38.6660  -17.7310    0.0000 C   0  0
   35.8080  -22.6810    0.0000 C   0  0
   35.8080  -21.0310    0.0000 C   0  0
   35.0940  -21.4440    0.0000 C   0  0
   35.8080  -20.2060    0.0000 C   0  0
   35.0940  -22.2690    0.0000 C   0  0
   36.5230  -19.7940    0.0000 C   0  0
   36.5230  -18.9690    0.0000 C   0  0
   37.2370  -18.5560    0.0000 C   0  0
  1 38  1  0
  1 47  1  0
  2 42  1  0
  2 48  1  0
  3 43  1  0
  3 51  1  0
  4 38  2  0
  5 42  2  0
  6 51  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 14  1  0
 12 13  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 42  1  0
 40 41  1  0
 40 44  1  0
 41 45  1  0
 43 47  1  1
 43 48  1  0
 44 46  1  0
 45 49  1  0
 46 50  1  0
 49 51  1  0
 50 52  1  0
 52 56  2  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/18:0)[iso6]
LMGL03010036

> <Source_Id>
HMDB05374
LMGL03010036

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/18:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13246

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   40.5660  -16.9330    0.0000 O   0  0
   43.4230  -16.9330    0.0000 O   0  0
   41.9940  -17.7580    0.0000 O   0  0
   39.8510  -15.6960    0.0000 O   0  0
   44.1380  -15.6960    0.0000 O   0  0
   40.5660  -17.7580    0.0000 O   0  0
   33.4210  -16.9330    0.0000 C   0  0
   32.7060  -16.5210    0.0000 C   0  0
   34.1350  -16.5210    0.0000 C   0  0
   31.9920  -16.9330    0.0000 C   0  0
   34.8500  -16.9330    0.0000 C   0  0
   31.2770  -16.5210    0.0000 C   0  0
   35.5640  -16.5210    0.0000 C   0  0
   30.5630  -16.9330    0.0000 C   0  0
   29.8480  -16.5210    0.0000 C   0  0
   36.2790  -16.9330    0.0000 C   0  0
   29.1340  -16.9330    0.0000 C   0  0
   36.9930  -16.5210    0.0000 C   0  0
   49.8540  -16.5210    0.0000 C   0  0
   49.1390  -16.9330    0.0000 C   0  0
   50.5680  -16.9330    0.0000 C   0  0
   48.4250  -16.5210    0.0000 C   0  0
   51.2820  -16.5210    0.0000 C   0  0
   47.7100  -16.9330    0.0000 C   0  0
   28.4200  -16.5210    0.0000 C   0  0
   37.7080  -16.9330    0.0000 C   0  0
   51.9970  -16.9330    0.0000 C   0  0
   46.9960  -16.5210    0.0000 C   0  0
   52.7120  -16.5210    0.0000 C   0  0
   46.2810  -16.9330    0.0000 C   0  0
   27.7050  -16.9330    0.0000 C   0  0
   38.4220  -16.5210    0.0000 C   0  0
   53.4260  -16.9330    0.0000 C   0  0
   45.5670  -16.5210    0.0000 C   0  0
   26.9900  -16.5210    0.0000 C   0  0
   39.1360  -16.9330    0.0000 C   0  0
   54.1400  -16.5210    0.0000 C   0  0
   44.8520  -16.9330    0.0000 C   0  0
   26.2760  -16.9330    0.0000 C   0  0
   39.8510  -16.5210    0.0000 C   0  0
   54.8550  -16.9330    0.0000 C   0  0
   44.1380  -16.5210    0.0000 C   0  0
   41.9940  -16.9330    0.0000 C   0  0  1  0  0  0
   39.8510  -20.6460    0.0000 C   0  0
   40.5660  -20.2330    0.0000 C   0  0
   39.8510  -21.4710    0.0000 C   0  0
   40.5660  -19.4080    0.0000 C   0  0
   41.2800  -16.5210    0.0000 C   0  0
   42.7090  -16.5210    0.0000 C   0  0
   39.1360  -21.8830    0.0000 C   0  0
   41.2800  -18.9960    0.0000 C   0  0
   39.1360  -22.7080    0.0000 C   0  0
   41.2800  -18.1710    0.0000 C   0  0
   38.4220  -23.1210    0.0000 C   0  0
   38.4220  -21.4710    0.0000 C   0  0
   37.7080  -21.8830    0.0000 C   0  0
   38.4220  -20.6460    0.0000 C   0  0
   37.7080  -22.7080    0.0000 C   0  0
   39.1360  -20.2330    0.0000 C   0  0
   39.1360  -19.4080    0.0000 C   0  0
   39.8510  -18.9960    0.0000 C   0  0
  1 40  1  0
  1 48  1  0
  2 42  1  0
  2 49  1  0
  3 43  1  0
  3 53  1  0
  4 40  2  0
  5 42  2  0
  6 53  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 16  1  0
 14 15  1  0
 15 17  1  0
 16 18  1  0
 17 25  1  0
 18 26  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 31  1  0
 26 32  1  0
 27 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 43 48  1  0
 43 49  1  1
 44 45  1  0
 44 46  1  0
 45 47  1  0
 46 50  1  0
 47 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 54 58  2  0
 55 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/20:0)[iso6]
LMGL03010095

> <Source_Id>
HMDB05375
LMGL03010095

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13247

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   12.0370   -3.9410    0.0000 O   0  0
   13.4660   -3.1160    0.0000 O   0  0
   14.8940   -3.9410    0.0000 O   0  0
   11.3220   -5.1780    0.0000 O   0  0
   14.8940   -3.1160    0.0000 O   0  0
   15.6090   -5.1780    0.0000 O   0  0
    5.6060   -4.3530    0.0000 C   0  0
    6.3210   -3.9410    0.0000 C   0  0
    4.8920   -3.9410    0.0000 C   0  0
    7.0350   -4.3530    0.0000 C   0  0
    4.1770   -4.3530    0.0000 C   0  0
    7.7500   -3.9410    0.0000 C   0  0
    3.4630   -3.9410    0.0000 C   0  0
    8.4640   -4.3530    0.0000 C   0  0
    2.7480   -4.3530    0.0000 C   0  0
    9.1790   -3.9410    0.0000 C   0  0
    2.0340   -3.9410    0.0000 C   0  0
    9.8930   -4.3530    0.0000 C   0  0
    1.3200   -4.3530    0.0000 C   0  0
   10.6080   -3.9410    0.0000 C   0  0
   15.6090   -0.2280    0.0000 C   0  0
    0.6050   -3.9410    0.0000 C   0  0
   14.8940   -0.6410    0.0000 C   0  0
   15.6090    0.5970    0.0000 C   0  0
   18.4670   -4.3530    0.0000 C   0  0
   19.1810   -3.9410    0.0000 C   0  0
   17.7520   -3.9410    0.0000 C   0  0
   11.3220   -4.3530    0.0000 C   0  0
   14.8940   -1.4660    0.0000 C   0  0
   16.3230    1.0090    0.0000 C   0  0
   19.8960   -4.3530    0.0000 C   0  0
   17.0380   -4.3530    0.0000 C   0  0
   13.4660   -3.9410    0.0000 C   0  0  2  0  0  0
   14.1800   -1.8780    0.0000 C   0  0
   16.3230    1.8340    0.0000 C   0  0
   12.7510   -4.3530    0.0000 C   0  0
   20.6100   -3.9410    0.0000 C   0  0
   16.3230   -3.9410    0.0000 C   0  0
   14.1800   -4.3530    0.0000 C   0  0
   14.1800   -2.7030    0.0000 C   0  0
   17.0380    0.5970    0.0000 C   0  0
   17.0380    2.2470    0.0000 C   0  0
   19.8960   -5.1780    0.0000 C   0  0
   17.0380   -0.2280    0.0000 C   0  0
   17.7520    1.0090    0.0000 C   0  0
   21.3250   -4.3530    0.0000 C   0  0
   19.1810   -5.5910    0.0000 C   0  0
   20.6100   -5.5910    0.0000 C   0  0
   15.6090   -4.3530    0.0000 C   0  0
   16.3230   -0.6410    0.0000 C   0  0
   17.7520    1.8340    0.0000 C   0  0
   18.4670   -5.1780    0.0000 C   0  0
   21.3250   -5.1780    0.0000 C   0  0
   16.3230   -1.4660    0.0000 C   0  0
   17.7520   -5.5910    0.0000 C   0  0
   15.6090   -1.8780    0.0000 C   0  0
   17.0380   -5.1780    0.0000 C   0  0
  1 28  1  0
  1 36  1  0
  2 33  1  0
  2 40  1  0
  3 39  1  0
  3 49  1  0
  4 28  2  0
  5 40  2  0
  6 49  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 28  1  0
 21 23  1  0
 21 24  1  0
 23 29  1  0
 24 30  1  0
 25 26  1  0
 25 27  1  0
 26 31  1  0
 27 32  1  0
 29 34  1  0
 30 35  1  0
 31 37  1  0
 32 38  1  0
 33 36  1  1
 33 39  1  0
 34 40  1  0
 35 42  1  0
 37 46  1  0
 38 49  1  0
 41 44  1  0
 41 45  1  0
 42 51  2  0
 43 47  1  0
 43 48  1  0
 44 50  1  0
 45 51  1  0
 46 53  2  0
 47 52  1  0
 48 53  1  0
 50 54  1  0
 52 55  1  0
 54 56  1  0
 55 57  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/16:1(9Z))[iso3]
LMGL03010018

> <Source_Id>
HMDB05376
LMGL03010018

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/16:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13248

> <Molecular_Formula>
C51H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.70504

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   12.8820   -4.0400    0.0000 O   0  0
   14.3110   -3.2150    0.0000 O   0  0
   15.7400   -4.0400    0.0000 O   0  0
   12.1680   -5.2780    0.0000 O   0  0
   15.7400   -3.2150    0.0000 O   0  0
   16.4550   -5.2780    0.0000 O   0  0
    6.4520   -4.4530    0.0000 C   0  0
    7.1660   -4.0400    0.0000 C   0  0
    5.7380   -4.0400    0.0000 C   0  0
    7.8810   -4.4530    0.0000 C   0  0
    5.0230   -4.4530    0.0000 C   0  0
    8.5950   -4.0400    0.0000 C   0  0
    4.3090   -4.0400    0.0000 C   0  0
    9.3100   -4.4530    0.0000 C   0  0
    3.5940   -4.4530    0.0000 C   0  0
   10.0240   -4.0400    0.0000 C   0  0
    2.8800   -4.0400    0.0000 C   0  0
   10.7390   -4.4530    0.0000 C   0  0
    2.1650   -4.4530    0.0000 C   0  0
   11.4530   -4.0400    0.0000 C   0  0
   19.3120   -4.4530    0.0000 C   0  0
   20.0270   -4.0400    0.0000 C   0  0
    1.4510   -4.0400    0.0000 C   0  0
   16.4550   -0.3280    0.0000 C   0  0
   18.5980   -4.0400    0.0000 C   0  0
   19.3120   -5.2780    0.0000 C   0  0
   20.0270   -5.6900    0.0000 C   0  0
   15.7400   -0.7400    0.0000 C   0  0
   16.4550    0.4970    0.0000 C   0  0
   20.7410   -4.4530    0.0000 C   0  0
   12.1680   -4.4530    0.0000 C   0  0
   18.5980   -5.6900    0.0000 C   0  0
   20.7410   -5.2780    0.0000 C   0  0
   15.7400   -1.5650    0.0000 C   0  0
   17.8840   -4.4530    0.0000 C   0  0
   17.1690    0.9100    0.0000 C   0  0
   21.4560   -4.0400    0.0000 C   0  0
   17.8840   -5.2780    0.0000 C   0  0
   21.4560   -5.6900    0.0000 C   0  0
   14.3110   -4.0400    0.0000 C   0  0  2  0  0  0
   15.0260   -1.9780    0.0000 C   0  0
   13.5970   -4.4530    0.0000 C   0  0
   17.1690    1.7350    0.0000 C   0  0
   17.1690   -4.0400    0.0000 C   0  0
   22.1700   -4.4530    0.0000 C   0  0
   17.1690   -5.6900    0.0000 C   0  0
   22.1700   -5.2780    0.0000 C   0  0
   15.0260   -4.4530    0.0000 C   0  0
   15.0260   -2.8030    0.0000 C   0  0
   17.8840    0.4970    0.0000 C   0  0
   17.8840    2.1470    0.0000 C   0  0
   16.4550   -4.4530    0.0000 C   0  0
   18.5980    0.9100    0.0000 C   0  0
   17.8840   -0.3280    0.0000 C   0  0
   18.5980    1.7350    0.0000 C   0  0
   17.1690   -0.7400    0.0000 C   0  0
   17.1690   -6.5150    0.0000 C   0  0
   17.1690   -1.5650    0.0000 C   0  0
   16.4550   -1.9780    0.0000 C   0  0
  1 31  1  0
  1 42  1  0
  2 40  1  0
  2 49  1  0
  3 48  1  0
  3 52  1  0
  4 31  2  0
  5 49  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 23  1  0
 20 31  1  0
 21 22  1  0
 21 25  1  0
 22 30  1  0
 24 28  1  0
 24 29  1  0
 25 35  1  0
 26 27  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 36  1  0
 30 37  1  0
 32 38  1  0
 33 39  1  0
 34 41  1  0
 35 44  1  0
 36 43  1  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 42  1  1
 40 48  1  0
 41 49  1  0
 43 51  1  0
 44 52  1  0
 45 47  2  0
 46 57  1  0
 50 53  1  0
 50 54  1  0
 51 55  2  0
 53 55  1  0
 54 56  1  0
 56 58  1  0
 58 59  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/18:1(9Z))[iso6]
LMGL03010043

> <Source_Id>
HMDB05377
LMGL03010043

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13249

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   13.7180   -3.7670    0.0000 O   0  0
   15.1470   -2.9420    0.0000 O   0  0
   16.5760   -3.7670    0.0000 O   0  0
   13.0040   -5.0040    0.0000 O   0  0
   17.2900   -5.0040    0.0000 O   0  0
   16.5760   -2.9420    0.0000 O   0  0
    7.2880   -4.1790    0.0000 C   0  0
    8.0020   -3.7670    0.0000 C   0  0
    6.5730   -3.7670    0.0000 C   0  0
    8.7170   -4.1790    0.0000 C   0  0
    5.8590   -4.1790    0.0000 C   0  0
    9.4310   -3.7670    0.0000 C   0  0
    5.1440   -3.7670    0.0000 C   0  0
   10.1460   -4.1790    0.0000 C   0  0
    4.4300   -4.1790    0.0000 C   0  0
   10.8600   -3.7670    0.0000 C   0  0
    3.7160   -3.7670    0.0000 C   0  0
   11.5750   -4.1790    0.0000 C   0  0
   20.8630   -3.7670    0.0000 C   0  0
   21.5770   -4.1790    0.0000 C   0  0
   20.1480   -4.1790    0.0000 C   0  0
    3.0010   -4.1790    0.0000 C   0  0
   22.2920   -3.7670    0.0000 C   0  0
   12.2890   -3.7670    0.0000 C   0  0
   19.4340   -3.7670    0.0000 C   0  0
   23.0060   -4.1790    0.0000 C   0  0
   18.7190   -4.1790    0.0000 C   0  0
   23.7210   -3.7670    0.0000 C   0  0
   22.2920   -5.4170    0.0000 C   0  0
   21.5770   -5.0040    0.0000 C   0  0
    2.2870   -3.7670    0.0000 C   0  0
   23.0060   -5.0040    0.0000 C   0  0
   18.0050   -3.7670    0.0000 C   0  0
   17.2900   -0.0540    0.0000 C   0  0
   20.8630   -5.4170    0.0000 C   0  0
   13.0040   -4.1790    0.0000 C   0  0
   16.5760   -0.4670    0.0000 C   0  0
   17.2900    0.7710    0.0000 C   0  0
   23.7210   -5.4170    0.0000 C   0  0
   16.5760   -1.2920    0.0000 C   0  0
   18.0050    1.1830    0.0000 C   0  0
   15.1470   -3.7670    0.0000 C   0  0  2  0  0  0
   24.4350   -4.1790    0.0000 C   0  0
   20.1480   -5.0040    0.0000 C   0  0
   24.4350   -5.0040    0.0000 C   0  0
   14.4330   -4.1790    0.0000 C   0  0
   15.8620   -1.7040    0.0000 C   0  0
   15.8620   -4.1790    0.0000 C   0  0
   18.0050    2.0080    0.0000 C   0  0
   17.2900   -4.1790    0.0000 C   0  0
   19.4340   -5.4170    0.0000 C   0  0
   15.8620   -2.5290    0.0000 C   0  0
   18.7190    2.4210    0.0000 C   0  0
   18.7190    0.7710    0.0000 C   0  0
   19.4340    1.1830    0.0000 C   0  0
   18.7190   -0.0540    0.0000 C   0  0
   18.7190   -5.0040    0.0000 C   0  0
   19.4340    2.0080    0.0000 C   0  0
   18.0050   -0.4670    0.0000 C   0  0
   18.0050   -1.2920    0.0000 C   0  0
   17.2900   -1.7040    0.0000 C   0  0
  1 36  1  0
  1 46  1  0
  2 42  1  0
  2 52  1  0
  3 48  1  0
  3 50  1  0
  4 36  2  0
  5 50  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 18 24  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 21 25  1  0
 22 31  1  0
 23 26  1  0
 24 36  1  0
 25 27  1  0
 26 28  1  0
 27 33  1  0
 28 43  1  0
 29 30  1  0
 29 32  1  0
 30 35  1  0
 32 39  1  0
 33 50  1  0
 34 37  1  0
 34 38  1  0
 35 44  1  0
 37 40  1  0
 38 41  1  0
 39 45  1  0
 40 47  1  0
 41 49  1  0
 42 46  1  0
 42 48  1  1
 43 45  2  0
 44 51  1  0
 47 52  1  0
 49 53  1  0
 51 57  1  0
 53 58  2  0
 54 55  1  0
 54 56  1  0
 55 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/20:1(11Z))[iso6]
LMGL03010114

> <Source_Id>
HMDB05378
LMGL03010114

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13250

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   13.1050   -4.2630    0.0000 O   0  0
   14.5340   -3.4380    0.0000 O   0  0
   15.9630   -4.2630    0.0000 O   0  0
   12.3910   -5.5010    0.0000 O   0  0
   15.9630   -3.4380    0.0000 O   0  0
   16.6780   -5.5010    0.0000 O   0  0
    6.6750   -4.6760    0.0000 C   0  0
    7.3900   -4.2630    0.0000 C   0  0
    5.9610   -4.2630    0.0000 C   0  0
    8.1040   -4.6760    0.0000 C   0  0
    5.2460   -4.6760    0.0000 C   0  0
    8.8180   -4.2630    0.0000 C   0  0
    4.5320   -4.2630    0.0000 C   0  0
    9.5330   -4.6760    0.0000 C   0  0
    3.8170   -4.6760    0.0000 C   0  0
   10.2470   -4.2630    0.0000 C   0  0
    3.1030   -4.2630    0.0000 C   0  0
   10.9620   -4.6760    0.0000 C   0  0
    2.3880   -4.6760    0.0000 C   0  0
   11.6760   -4.2630    0.0000 C   0  0
    1.6740   -4.2630    0.0000 C   0  0
   16.6780   -0.5510    0.0000 C   0  0
   15.9630   -0.9630    0.0000 C   0  0
   16.6780    0.2740    0.0000 C   0  0
   12.3910   -4.6760    0.0000 C   0  0
   15.9630   -1.7880    0.0000 C   0  0
   17.3920    0.6870    0.0000 C   0  0
   19.5360   -4.6760    0.0000 C   0  0
   18.8210   -4.2630    0.0000 C   0  0
   20.2500   -4.2630    0.0000 C   0  0
   14.5340   -4.2630    0.0000 C   0  0  2  0  0  0
   15.2490   -2.2010    0.0000 C   0  0
   17.3920    1.5120    0.0000 C   0  0
   18.1070   -4.6760    0.0000 C   0  0
   13.8200   -4.6760    0.0000 C   0  0
   20.9640   -4.6760    0.0000 C   0  0
   17.3920   -4.2630    0.0000 C   0  0
   15.2490   -4.6760    0.0000 C   0  0
   15.2490   -3.0260    0.0000 C   0  0
   21.6790   -4.2630    0.0000 C   0  0
   18.1070    0.2740    0.0000 C   0  0
   18.1070    1.9240    0.0000 C   0  0
   18.1070   -0.5510    0.0000 C   0  0
   18.8210    0.6870    0.0000 C   0  0
   18.8210    1.5120    0.0000 C   0  0
   17.3920   -0.9630    0.0000 C   0  0
   16.6780   -4.6760    0.0000 C   0  0
   17.3920   -1.7880    0.0000 C   0  0
   22.3930   -4.6760    0.0000 C   0  0
   16.6780   -2.2010    0.0000 C   0  0
   22.3930   -5.5010    0.0000 C   0  0
   21.6790   -5.9130    0.0000 C   0  0
   19.5360   -7.1510    0.0000 C   0  0
   20.2500   -6.7380    0.0000 C   0  0
   21.6790   -6.7380    0.0000 C   0  0
   18.8210   -6.7380    0.0000 C   0  0
   20.9640   -7.1510    0.0000 C   0  0
   18.1070   -7.1510    0.0000 C   0  0
   17.3920   -6.7380    0.0000 C   0  0
  1 25  1  0
  1 35  1  0
  2 31  1  0
  2 39  1  0
  3 38  1  0
  3 47  1  0
  4 25  2  0
  5 39  2  0
  6 47  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 25  1  0
 22 23  1  0
 22 24  1  0
 23 26  1  0
 24 27  1  0
 26 32  1  0
 27 33  1  0
 28 29  1  0
 28 30  1  0
 29 34  1  0
 30 36  1  0
 31 35  1  1
 31 38  1  0
 32 39  1  0
 33 42  1  0
 34 37  1  0
 36 40  1  0
 37 47  1  0
 40 49  1  0
 41 43  1  0
 41 44  1  0
 42 45  2  0
 43 46  1  0
 44 45  1  0
 46 48  1  0
 48 50  1  0
 49 51  2  0
 51 52  1  0
 52 55  1  0
 53 54  1  0
 53 56  1  0
 54 57  1  0
 55 57  2  0
 56 58  1  0
 58 59  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/18:2(9Z,12Z))[iso6]
LMGL03010053

> <Source_Id>
HMDB05379
LMGL03010053

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13251

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   17.1130   -2.8080    0.0000 O   0  0
   19.2560   -2.3950    0.0000 O   0  0
   16.3980   -1.5700    0.0000 O   0  0
   19.2560   -4.0450    0.0000 O   0  0
   19.9710   -3.6330    0.0000 O   0  0
   18.5420   -5.2830    0.0000 O   0  0
   10.6820   -2.3950    0.0000 C   0  0
   11.3970   -2.8080    0.0000 C   0  0
    9.9680   -2.8080    0.0000 C   0  0
   12.1110   -2.3950    0.0000 C   0  0
    9.2540   -2.3950    0.0000 C   0  0
   12.8260   -2.8080    0.0000 C   0  0
    8.5390   -2.8080    0.0000 C   0  0
   13.5400   -2.3950    0.0000 C   0  0
    7.8250   -2.3950    0.0000 C   0  0
   14.2550   -2.8080    0.0000 C   0  0
    7.1100   -2.8080    0.0000 C   0  0
   14.9690   -2.3950    0.0000 C   0  0
    6.3960   -2.3950    0.0000 C   0  0
   15.6840   -2.8080    0.0000 C   0  0
    5.6810   -2.8080    0.0000 C   0  0
   22.8280   -2.8080    0.0000 C   0  0
   23.5430   -2.3950    0.0000 C   0  0
   22.1140   -2.3950    0.0000 C   0  0
   16.3980   -2.3950    0.0000 C   0  0
   24.2570   -2.8080    0.0000 C   0  0
   21.4000   -2.8080    0.0000 C   0  0
   24.9720   -2.3950    0.0000 C   0  0
   20.6850   -2.3950    0.0000 C   0  0
   18.5420   -2.8080    0.0000 C   0  0  2  0  0  0
   17.8270   -2.3950    0.0000 C   0  0
   24.2570   -3.6330    0.0000 C   0  0
   25.6860   -2.8080    0.0000 C   0  0
   23.5430   -4.0450    0.0000 C   0  0
   24.9720   -4.0450    0.0000 C   0  0
   19.9710   -2.8080    0.0000 C   0  0
   18.5420   -3.6330    0.0000 C   0  0
   22.8280   -3.6330    0.0000 C   0  0
   25.6860   -3.6330    0.0000 C   0  0
   22.1140   -4.0450    0.0000 C   0  0
   21.4000   -3.6330    0.0000 C   0  0
   19.2560   -4.8700    0.0000 C   0  0
   19.9710   -5.2830    0.0000 C   0  0
   19.9710   -6.1080    0.0000 C   0  0
   20.6850   -6.5200    0.0000 C   0  0
   17.8270   -8.9950    0.0000 C   0  0
   17.1130   -8.5830    0.0000 C   0  0
   20.6850   -7.3450    0.0000 C   0  0
   18.5420   -8.5830    0.0000 C   0  0
   16.3980   -8.9950    0.0000 C   0  0
   19.9710   -7.7580    0.0000 C   0  0
   19.2560   -8.9950    0.0000 C   0  0
   15.6840   -8.5830    0.0000 C   0  0
   19.2560   -7.3450    0.0000 C   0  0
   15.6840   -7.7580    0.0000 C   0  0
   16.3980   -7.3450    0.0000 C   0  0
   18.5420   -7.7580    0.0000 C   0  0
   16.3980   -6.5200    0.0000 C   0  0
   17.8270   -6.5200    0.0000 C   0  0
   17.8270   -7.3450    0.0000 C   0  0
   17.1130   -6.1080    0.0000 C   0  0
  1 25  1  0
  1 31  1  0
 30  2  1  1
  2 36  1  0
  3 25  2  0
  4 37  1  0
  4 42  1  0
  5 36  2  0
  6 42  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 25  1  0
 22 23  1  0
 22 24  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 33  1  0
 29 36  1  0
 30 31  1  0
 30 37  1  0
 32 34  1  0
 32 35  1  0
 33 39  2  0
 34 38  1  0
 35 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 48  1  0
 46 47  1  0
 46 49  1  0
 47 50  1  0
 48 51  2  0
 49 52  1  0
 50 53  1  0
 51 54  1  0
 53 55  2  0
 54 57  1  0
 55 56  1  0
 56 58  1  0
 57 60  2  0
 58 61  2  0
 59 60  1  0
 59 61  1  0
M  END
> <Synonyms>
TG(16:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010185

> <Source_Id>
HMDB05380
LMGL03010185

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13252

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   40.1390  -17.8010    0.0000 O   0  0
   42.9970  -17.8010    0.0000 O   0  0
   41.5680  -18.6260    0.0000 O   0  0
   39.4250  -16.5640    0.0000 O   0  0
   43.7120  -16.5640    0.0000 O   0  0
   40.1390  -18.6260    0.0000 O   0  0
   32.9950  -17.8010    0.0000 C   0  0
   32.2800  -17.3890    0.0000 C   0  0
   33.7090  -17.3890    0.0000 C   0  0
   31.5660  -17.8010    0.0000 C   0  0
   30.8510  -17.3890    0.0000 C   0  0
   34.4240  -17.8010    0.0000 C   0  0
   30.1370  -17.8010    0.0000 C   0  0
   35.1380  -17.3890    0.0000 C   0  0
   29.4220  -17.3890    0.0000 C   0  0
   35.8530  -17.8010    0.0000 C   0  0
   28.7080  -17.8010    0.0000 C   0  0
   36.5670  -17.3890    0.0000 C   0  0
   49.4280  -17.3890    0.0000 C   0  0
   48.7130  -17.8010    0.0000 C   0  0
   50.1420  -17.8010    0.0000 C   0  0
   47.9990  -17.3890    0.0000 C   0  0
   50.8560  -17.3890    0.0000 C   0  0
   47.2840  -17.8010    0.0000 C   0  0
   27.9930  -17.3890    0.0000 C   0  0
   37.2820  -17.8010    0.0000 C   0  0
   51.5710  -17.8010    0.0000 C   0  0
   46.5700  -17.3890    0.0000 C   0  0
   52.2850  -17.3890    0.0000 C   0  0
   45.8550  -17.8010    0.0000 C   0  0
   27.2790  -17.8010    0.0000 C   0  0
   37.9960  -17.3890    0.0000 C   0  0
   53.0000  -17.8010    0.0000 C   0  0
   45.1410  -17.3890    0.0000 C   0  0
   26.5640  -17.3890    0.0000 C   0  0
   38.7100  -17.8010    0.0000 C   0  0
   53.7140  -17.3890    0.0000 C   0  0
   44.4260  -17.8010    0.0000 C   0  0
   25.8500  -17.8010    0.0000 C   0  0
   39.4250  -17.3890    0.0000 C   0  0
   39.4250  -21.5140    0.0000 C   0  0
   54.4290  -17.8010    0.0000 C   0  0
   39.4250  -22.3390    0.0000 C   0  0
   40.1390  -21.1010    0.0000 C   0  0
   41.5680  -17.8010    0.0000 C   0  0  1  0  0  0
   43.7120  -17.3890    0.0000 C   0  0
   38.7100  -22.7510    0.0000 C   0  0
   40.1390  -20.2760    0.0000 C   0  0
   37.9960  -21.5140    0.0000 C   0  0
   38.7100  -21.1010    0.0000 C   0  0
   40.8540  -17.3890    0.0000 C   0  0
   42.2830  -17.3890    0.0000 C   0  0
   37.9960  -22.3390    0.0000 C   0  0
   38.7100  -20.2760    0.0000 C   0  0
   38.7100  -23.5760    0.0000 C   0  0
   40.8540  -19.8640    0.0000 C   0  0
   37.2820  -22.7510    0.0000 C   0  0
   39.4250  -19.8640    0.0000 C   0  0
   37.9960  -23.9890    0.0000 C   0  0
   40.8540  -19.0390    0.0000 C   0  0
   37.2820  -23.5760    0.0000 C   0  0
   39.4250  -19.0390    0.0000 C   0  0
   38.7100  -18.6260    0.0000 C   0  0
  1 40  1  0
  1 51  1  0
  2 46  1  0
  2 52  1  0
  3 45  1  0
  3 60  1  0
  4 40  2  0
  5 46  2  0
  6 60  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 12  1  0
 10 11  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 25  1  0
 18 26  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 31  1  0
 26 32  1  0
 27 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 42  1  0
 38 46  1  0
 41 43  1  0
 41 44  1  0
 43 47  1  0
 44 48  1  0
 45 51  1  0
 45 52  1  1
 47 55  1  0
 48 56  1  0
 49 50  1  0
 49 53  1  0
 50 54  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 61  2  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:0/18:1(9Z)/20:0)[iso6]
LMGL03010201

> <Source_Id>
HMDB05381
LMGL03010201

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:1(9Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13253

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   13.2960   -5.3340    0.0000 O   0  0
   14.7250   -4.5090    0.0000 O   0  0
   16.1540   -5.3340    0.0000 O   0  0
   12.5820   -6.5710    0.0000 O   0  0
   16.1540   -4.5090    0.0000 O   0  0
   16.8690   -6.5710    0.0000 O   0  0
    6.8660   -5.7460    0.0000 C   0  0
    7.5800   -5.3340    0.0000 C   0  0
    6.1520   -5.3340    0.0000 C   0  0
    8.2950   -5.7460    0.0000 C   0  0
    5.4370   -5.7460    0.0000 C   0  0
    9.0090   -5.3340    0.0000 C   0  0
    4.7230   -5.3340    0.0000 C   0  0
    9.7240   -5.7460    0.0000 C   0  0
    4.0080   -5.7460    0.0000 C   0  0
   10.4380   -5.3340    0.0000 C   0  0
    3.2940   -5.3340    0.0000 C   0  0
   11.1530   -5.7460    0.0000 C   0  0
    2.5790   -5.7460    0.0000 C   0  0
   11.8670   -5.3340    0.0000 C   0  0
   16.8690   -1.6210    0.0000 C   0  0
   16.8690   -0.7960    0.0000 C   0  0
    1.8650   -5.3340    0.0000 C   0  0
   16.1540   -2.0340    0.0000 C   0  0
   19.7260   -5.7460    0.0000 C   0  0
   20.4410   -5.3340    0.0000 C   0  0
   17.5830   -0.3840    0.0000 C   0  0
   18.2980   -1.6210    0.0000 C   0  0
   17.5830   -2.0340    0.0000 C   0  0
   19.0120   -5.3340    0.0000 C   0  0
   19.7260   -6.5710    0.0000 C   0  0
   20.4410   -6.9840    0.0000 C   0  0
   12.5820   -5.7460    0.0000 C   0  0
   21.1550   -5.7460    0.0000 C   0  0
   16.1540   -2.8590    0.0000 C   0  0
   18.2980   -0.7960    0.0000 C   0  0
   17.5830   -2.8590    0.0000 C   0  0
   19.0120   -6.9840    0.0000 C   0  0
   21.1550   -6.5710    0.0000 C   0  0
   18.2980   -5.7460    0.0000 C   0  0
   17.5830    0.4410    0.0000 C   0  0
   21.8700   -5.3340    0.0000 C   0  0
   19.0120   -0.3840    0.0000 C   0  0
   16.8690   -3.2710    0.0000 C   0  0
   14.7250   -5.3340    0.0000 C   0  0
   18.2980   -6.5710    0.0000 C   0  0
   21.8700   -6.9840    0.0000 C   0  0
   15.4400   -3.2710    0.0000 C   0  0
   14.0110   -5.7460    0.0000 C   0  0
   17.5830   -5.3340    0.0000 C   0  0
   18.2980    0.8540    0.0000 C   0  0
   19.0120    0.4410    0.0000 C   0  0
   15.4400   -5.7460    0.0000 C   0  0
   16.8690   -4.0960    0.0000 C   0  0
   22.5840   -5.7460    0.0000 C   0  0
   17.5830   -6.9840    0.0000 C   0  0
   22.5840   -6.5710    0.0000 C   0  0
   15.4400   -4.0960    0.0000 C   0  0
   16.8690   -5.7460    0.0000 C   0  0
   17.5830   -4.5090    0.0000 C   0  0
   17.5830   -7.8090    0.0000 C   0  0
  1 33  1  0
  1 49  1  0
  2 45  1  0
  2 58  1  0
  3 53  1  0
  3 59  1  0
  4 33  2  0
  5 58  2  0
  6 59  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 23  1  0
 20 33  1  0
 21 22  1  0
 21 24  1  0
 22 27  1  0
 24 35  1  0
 25 26  1  0
 25 30  1  0
 26 34  1  0
 27 41  1  0
 28 29  1  0
 28 36  1  0
 29 37  1  0
 30 40  1  0
 31 32  1  0
 31 38  1  0
 32 39  1  0
 34 42  1  0
 35 48  1  0
 36 43  1  0
 37 44  1  0
 38 46  1  0
 39 47  1  0
 40 50  1  0
 41 51  1  0
 42 55  1  0
 43 52  1  0
 44 54  1  0
 45 49  1  0
 45 53  1  0
 46 56  1  0
 47 57  1  0
 48 58  1  0
 50 59  1  0
 51 52  2  0
 54 60  1  0
 55 57  2  0
 56 61  1  0
M  END
> <Synonyms>
TG(16:0/18:1(9Z)/18:1(9Z))[iso3]

> <Source_Id>
HMDB05382

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/18:1(9Z)/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13254

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   12.0690   -4.3520    0.0000 O   0  0
   13.4980   -3.5280    0.0000 O   0  0
   14.9270   -4.3520    0.0000 O   0  0
   11.3550   -5.5900    0.0000 O   0  0
   15.6420   -5.5900    0.0000 O   0  0
   14.9270   -3.5280    0.0000 O   0  0
    5.6390   -4.7650    0.0000 C   0  0
    6.3530   -4.3520    0.0000 C   0  0
    4.9240   -4.3520    0.0000 C   0  0
    7.0680   -4.7650    0.0000 C   0  0
    4.2100   -4.7650    0.0000 C   0  0
    7.7820   -4.3520    0.0000 C   0  0
    3.4960   -4.3520    0.0000 C   0  0
    8.4970   -4.7650    0.0000 C   0  0
    2.7810   -4.7650    0.0000 C   0  0
    9.2110   -4.3520    0.0000 C   0  0
    2.0660   -4.3520    0.0000 C   0  0
    9.9260   -4.7650    0.0000 C   0  0
   19.2140   -4.3520    0.0000 C   0  0
   19.9280   -4.7650    0.0000 C   0  0
   18.4990   -4.7650    0.0000 C   0  0
    1.3520   -4.7650    0.0000 C   0  0
   20.6430   -4.3520    0.0000 C   0  0
   10.6400   -4.3520    0.0000 C   0  0
   17.7850   -4.3520    0.0000 C   0  0
   21.3570   -4.7650    0.0000 C   0  0
   17.0700   -4.7650    0.0000 C   0  0
   22.0720   -4.3520    0.0000 C   0  0
   15.6420   -0.6400    0.0000 C   0  0
    0.6380   -4.3520    0.0000 C   0  0
   20.6430   -6.0020    0.0000 C   0  0
   15.6420    0.1850    0.0000 C   0  0
   19.9280   -5.5900    0.0000 C   0  0
   14.9270   -1.0520    0.0000 C   0  0
   21.3570   -5.5900    0.0000 C   0  0
   16.3560   -4.3520    0.0000 C   0  0
   11.3550   -4.7650    0.0000 C   0  0
   16.3560    0.5980    0.0000 C   0  0
   19.2140   -6.0020    0.0000 C   0  0
   17.0700   -0.6400    0.0000 C   0  0
   16.3560   -1.0520    0.0000 C   0  0
   14.9270   -1.8780    0.0000 C   0  0
   22.0720   -6.0020    0.0000 C   0  0
   17.0700    0.1850    0.0000 C   0  0
   16.3560   -1.8780    0.0000 C   0  0
   13.4980   -4.3520    0.0000 C   0  0  2  0  0  0
   22.7860   -4.7650    0.0000 C   0  0
   18.4990   -5.5900    0.0000 C   0  0
   16.3560    1.4220    0.0000 C   0  0
   17.7850    0.5980    0.0000 C   0  0
   12.7840   -4.7650    0.0000 C   0  0
   14.2130   -2.2900    0.0000 C   0  0
   15.6420   -2.2900    0.0000 C   0  0
   22.7860   -5.5900    0.0000 C   0  0
   14.2130   -4.7650    0.0000 C   0  0
   15.6420   -4.7650    0.0000 C   0  0
   17.7850   -6.0020    0.0000 C   0  0
   17.0700    1.8350    0.0000 C   0  0
   17.7850    1.4220    0.0000 C   0  0
   15.6420   -3.1150    0.0000 C   0  0
   14.2130   -3.1150    0.0000 C   0  0
   17.0700   -5.5900    0.0000 C   0  0
   16.3560   -3.5280    0.0000 C   0  0
  1 37  1  0
  1 51  1  0
  2 46  1  0
  2 61  1  0
  3 55  1  0
  3 56  1  0
  4 37  2  0
  5 56  2  0
  6 61  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 18 24  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 21 25  1  0
 22 30  1  0
 23 26  1  0
 24 37  1  0
 25 27  1  0
 26 28  1  0
 27 36  1  0
 28 47  1  0
 29 32  1  0
 29 34  1  0
 31 33  1  0
 31 35  1  0
 32 38  1  0
 33 39  1  0
 34 42  1  0
 35 43  1  0
 36 56  1  0
 38 49  1  0
 39 48  1  0
 40 41  1  0
 40 44  1  0
 41 45  1  0
 42 52  1  0
 43 54  1  0
 44 50  1  0
 45 53  1  0
 46 51  1  1
 46 55  1  0
 47 54  2  0
 48 57  1  0
 49 58  1  0
 50 59  1  0
 52 61  1  0
 53 60  1  0
 57 62  1  0
 58 59  2  0
 60 63  1  0
M  END
> <Synonyms>
TG(16:0/18:1(9Z)/20:1(11Z))[iso6]
LMGL03010234

> <Source_Id>
HMDB05383
LMGL03010234

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:1(9Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13255

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   11.9090   -4.9910    0.0000 O   0  0
   13.3380   -4.1660    0.0000 O   0  0
   14.7670   -4.9910    0.0000 O   0  0
   11.1940   -6.2290    0.0000 O   0  0
   14.7670   -4.1660    0.0000 O   0  0
   15.4810   -6.2290    0.0000 O   0  0
    5.4790   -5.4040    0.0000 C   0  0
    6.1930   -4.9910    0.0000 C   0  0
    4.7640   -4.9910    0.0000 C   0  0
    6.9080   -5.4040    0.0000 C   0  0
    4.0500   -5.4040    0.0000 C   0  0
    7.6220   -4.9910    0.0000 C   0  0
    3.3350   -4.9910    0.0000 C   0  0
    8.3360   -5.4040    0.0000 C   0  0
    2.6210   -5.4040    0.0000 C   0  0
    9.0510   -4.9910    0.0000 C   0  0
    1.9060   -4.9910    0.0000 C   0  0
    9.7650   -5.4040    0.0000 C   0  0
    1.1920   -5.4040    0.0000 C   0  0
   10.4800   -4.9910    0.0000 C   0  0
   15.4810   -1.2790    0.0000 C   0  0
   15.4810   -0.4540    0.0000 C   0  0
   14.7670   -1.6910    0.0000 C   0  0
    0.4770   -4.9910    0.0000 C   0  0
   16.1960   -0.0410    0.0000 C   0  0
   16.9100   -1.2790    0.0000 C   0  0
   16.1960   -1.6910    0.0000 C   0  0
   11.1940   -5.4040    0.0000 C   0  0
   14.7670   -2.5160    0.0000 C   0  0
   16.9100   -0.4540    0.0000 C   0  0
   16.1960   -2.5160    0.0000 C   0  0
   16.1960    0.7840    0.0000 C   0  0
   17.6250   -0.0410    0.0000 C   0  0
   15.4810   -2.9290    0.0000 C   0  0
   18.3390   -5.4040    0.0000 C   0  0
   13.3380   -4.9910    0.0000 C   0  0  2  0  0  0
   14.0520   -2.9290    0.0000 C   0  0
   17.6250   -4.9910    0.0000 C   0  0
   19.0540   -4.9910    0.0000 C   0  0
   12.6230   -5.4040    0.0000 C   0  0
   16.9100   -5.4040    0.0000 C   0  0
   16.9100    1.1960    0.0000 C   0  0
   19.7680   -5.4040    0.0000 C   0  0
   17.6250    0.7840    0.0000 C   0  0
   15.4810   -3.7540    0.0000 C   0  0
   14.0520   -5.4040    0.0000 C   0  0
   16.1960   -4.9910    0.0000 C   0  0
   14.0520   -3.7540    0.0000 C   0  0
   20.4820   -4.9910    0.0000 C   0  0
   15.4810   -5.4040    0.0000 C   0  0
   16.1960   -4.1660    0.0000 C   0  0
   21.1970   -5.4040    0.0000 C   0  0
   21.1970   -6.2290    0.0000 C   0  0
   20.4820   -6.6410    0.0000 C   0  0
   18.3390   -7.8790    0.0000 C   0  0
   19.0540   -7.4660    0.0000 C   0  0
   20.4820   -7.4660    0.0000 C   0  0
   17.6250   -7.4660    0.0000 C   0  0
   19.7680   -7.8790    0.0000 C   0  0
   16.9100   -7.8790    0.0000 C   0  0
   16.1960   -7.4660    0.0000 C   0  0
  1 28  1  0
  1 40  1  0
  2 36  1  0
  2 48  1  0
  3 46  1  0
  3 50  1  0
  4 28  2  0
  5 48  2  0
  6 50  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 24  1  0
 20 28  1  0
 21 22  1  0
 21 23  1  0
 22 25  1  0
 23 29  1  0
 25 32  1  0
 26 27  1  0
 26 30  1  0
 27 31  1  0
 29 37  1  0
 30 33  1  0
 31 34  1  0
 32 42  1  0
 33 44  1  0
 34 45  1  0
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 46  1  1
 37 48  1  0
 38 41  1  0
 39 43  1  0
 41 47  1  0
 42 44  2  0
 43 49  1  0
 45 51  1  0
 47 50  1  0
 49 52  1  0
 52 53  2  0
 53 54  1  0
 54 57  1  0
 55 56  1  0
 55 58  1  0
 56 59  1  0
 57 59  2  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:0/18:1(9Z)/18:2(9Z,12Z))[iso6]
LMGL03010121

> <Source_Id>
HMDB05384
LMGL03010121

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:1(9Z)/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13256

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   13.9370   -3.1440    0.0000 O   0  0
   16.0800   -2.7320    0.0000 O   0  0
   13.2220   -1.9070    0.0000 O   0  0
   16.0800   -4.3820    0.0000 O   0  0
   16.7950   -3.9690    0.0000 O   0  0
   15.3660   -5.6190    0.0000 O   0  0
    7.5070   -2.7320    0.0000 C   0  0
    8.2210   -3.1440    0.0000 C   0  0
    6.7920   -3.1440    0.0000 C   0  0
    8.9360   -2.7320    0.0000 C   0  0
    6.0780   -2.7320    0.0000 C   0  0
    9.6500   -3.1440    0.0000 C   0  0
    5.3630   -3.1440    0.0000 C   0  0
   10.3640   -2.7320    0.0000 C   0  0
    4.6490   -2.7320    0.0000 C   0  0
   11.0790   -3.1440    0.0000 C   0  0
    3.9340   -3.1440    0.0000 C   0  0
   11.7930   -2.7320    0.0000 C   0  0
    3.2200   -2.7320    0.0000 C   0  0
   12.5080   -3.1440    0.0000 C   0  0
   19.6530   -3.1440    0.0000 C   0  0
    2.5050   -3.1440    0.0000 C   0  0
   20.3670   -2.7320    0.0000 C   0  0
   18.9380   -2.7320    0.0000 C   0  0
   19.6530   -3.9690    0.0000 C   0  0
   20.3670   -4.3820    0.0000 C   0  0
   21.0820   -3.1440    0.0000 C   0  0
   13.2220   -2.7320    0.0000 C   0  0
   18.9380   -4.3820    0.0000 C   0  0
   21.0820   -3.9690    0.0000 C   0  0
   18.2240   -3.1440    0.0000 C   0  0
   21.7960   -2.7320    0.0000 C   0  0
   18.2240   -3.9690    0.0000 C   0  0
   21.7960   -4.3820    0.0000 C   0  0
   17.5090   -2.7320    0.0000 C   0  0
   15.3660   -3.1440    0.0000 C   0  0  2  0  0  0
   22.5100   -3.1440    0.0000 C   0  0
   14.6510   -2.7320    0.0000 C   0  0
   22.5100   -3.9690    0.0000 C   0  0
   17.5090   -4.3820    0.0000 C   0  0
   16.7950   -3.1440    0.0000 C   0  0
   15.3660   -3.9690    0.0000 C   0  0
   17.5090   -5.2070    0.0000 C   0  0
   16.0800   -5.2070    0.0000 C   0  0
   16.7950   -5.6190    0.0000 C   0  0
   16.7950   -6.4440    0.0000 C   0  0
   17.5090   -6.8570    0.0000 C   0  0
   14.6510   -9.3320    0.0000 C   0  0
   13.9370   -8.9190    0.0000 C   0  0
   17.5090   -7.6820    0.0000 C   0  0
   15.3660   -8.9190    0.0000 C   0  0
   13.2220   -9.3320    0.0000 C   0  0
   16.7950   -8.0940    0.0000 C   0  0
   16.0800   -9.3320    0.0000 C   0  0
   12.5080   -8.9190    0.0000 C   0  0
   16.0800   -7.6820    0.0000 C   0  0
   12.5080   -8.0940    0.0000 C   0  0
   13.2220   -7.6820    0.0000 C   0  0
   15.3660   -8.0940    0.0000 C   0  0
   14.6510   -6.8570    0.0000 C   0  0
   14.6510   -7.6820    0.0000 C   0  0
   13.2220   -6.8570    0.0000 C   0  0
   13.9370   -6.4440    0.0000 C   0  0
  1 28  1  0
  1 38  1  0
  2 36  1  0
  2 41  1  0
  3 28  2  0
  4 42  1  0
  4 44  1  0
  5 41  2  0
  6 44  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 28  1  0
 21 23  1  0
 21 24  1  0
 23 27  1  0
 24 31  1  0
 25 26  1  0
 25 29  1  0
 26 30  1  0
 27 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 37  1  0
 33 40  1  0
 34 39  1  0
 35 41  1  0
 36 38  1  1
 36 42  1  0
 37 39  2  0
 40 43  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 50  1  0
 48 49  1  0
 48 51  1  0
 49 52  1  0
 50 53  2  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 55 57  2  0
 56 59  1  0
 57 58  1  0
 58 62  1  0
 59 61  2  0
 60 61  1  0
 60 63  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(16:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010355

> <Source_Id>
HMDB05385
LMGL03010355

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13257

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   13.0110   -5.0620    0.0000 O   0  0
   14.4400   -4.2380    0.0000 O   0  0
   15.8690   -5.0620    0.0000 O   0  0
   12.2970   -6.3000    0.0000 O   0  0
   15.8690   -4.2380    0.0000 O   0  0
   16.5840   -6.3000    0.0000 O   0  0
    6.5810   -5.4750    0.0000 C   0  0
    7.2960   -5.0620    0.0000 C   0  0
    5.8670   -5.0620    0.0000 C   0  0
    8.0100   -5.4750    0.0000 C   0  0
    5.1520   -5.4750    0.0000 C   0  0
    8.7240   -5.0620    0.0000 C   0  0
    4.4380   -5.0620    0.0000 C   0  0
    9.4390   -5.4750    0.0000 C   0  0
    3.7230   -5.4750    0.0000 C   0  0
   10.1540   -5.0620    0.0000 C   0  0
    3.0090   -5.0620    0.0000 C   0  0
   10.8680   -5.4750    0.0000 C   0  0
   16.5840   -0.5250    0.0000 C   0  0
   17.2980   -0.1120    0.0000 C   0  0
   16.5840   -1.3500    0.0000 C   0  0
   20.1560   -5.0620    0.0000 C   0  0
   20.8700   -5.4750    0.0000 C   0  0
    2.2940   -5.4750    0.0000 C   0  0
   19.4420   -5.4750    0.0000 C   0  0
   11.5820   -5.0620    0.0000 C   0  0
   17.2980    0.7120    0.0000 C   0  0
   15.8690   -1.7620    0.0000 C   0  0
   21.5850   -5.0620    0.0000 C   0  0
   18.7270   -5.0620    0.0000 C   0  0
   18.0130    1.1250    0.0000 C   0  0
   22.3000   -5.4750    0.0000 C   0  0
   15.8690   -2.5880    0.0000 C   0  0
   18.0130   -5.4750    0.0000 C   0  0
   18.0130    1.9500    0.0000 C   0  0
   23.0140   -5.0620    0.0000 C   0  0
   15.1550   -3.0000    0.0000 C   0  0
    1.5800   -5.0620    0.0000 C   0  0
   18.7270   -0.1120    0.0000 C   0  0
   21.5850   -6.7120    0.0000 C   0  0
   17.2980   -5.0620    0.0000 C   0  0
   18.0130   -0.5250    0.0000 C   0  0
   12.2970   -5.4750    0.0000 C   0  0
   20.8700   -6.3000    0.0000 C   0  0
   18.7270    0.7120    0.0000 C   0  0
   22.3000   -6.3000    0.0000 C   0  0
   14.4400   -5.0620    0.0000 C   0  0  2  0  0  0
   18.0130   -1.3500    0.0000 C   0  0
   20.1560   -6.7120    0.0000 C   0  0
   19.4420    1.1250    0.0000 C   0  0
   23.0140   -6.7120    0.0000 C   0  0
   13.7260   -5.4750    0.0000 C   0  0
   18.7270    2.3620    0.0000 C   0  0
   23.7280   -5.4750    0.0000 C   0  0
   17.2980   -1.7620    0.0000 C   0  0
   19.4420   -6.3000    0.0000 C   0  0
   15.1550   -5.4750    0.0000 C   0  0
   15.1550   -3.8250    0.0000 C   0  0
   19.4420    1.9500    0.0000 C   0  0
   23.7280   -6.3000    0.0000 C   0  0
   16.5840   -5.4750    0.0000 C   0  0
   17.2980   -2.5880    0.0000 C   0  0
   18.7270   -6.7120    0.0000 C   0  0
   16.5840   -3.0000    0.0000 C   0  0
   18.0130   -6.3000    0.0000 C   0  0
  1 43  1  0
  1 52  1  0
  2 47  1  0
  2 58  1  0
  3 57  1  0
  3 61  1  0
  4 43  2  0
  5 58  2  0
  6 61  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 24  1  0
 18 26  1  0
 19 20  1  0
 19 21  1  0
 20 27  1  0
 21 28  1  0
 22 23  1  0
 22 25  1  0
 23 29  1  0
 24 38  1  0
 25 30  1  0
 26 43  1  0
 27 31  1  0
 28 33  1  0
 29 32  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 41  1  0
 35 53  1  0
 36 54  1  0
 37 58  1  0
 39 42  1  0
 39 45  1  0
 40 44  1  0
 40 46  1  0
 41 61  1  0
 42 48  1  0
 44 49  1  0
 45 50  1  0
 46 51  1  0
 47 52  1  1
 47 57  1  0
 48 55  1  0
 49 56  1  0
 50 59  1  0
 51 60  1  0
 53 59  2  0
 54 60  2  0
 55 62  1  0
 56 63  1  0
 62 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(16:0/20:1(11Z)/20:1(11Z))[iso3]
LMGL03010429

> <Source_Id>
HMDB05386
LMGL03010429

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/20:1(11Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13258

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   16.6510   -2.1760    0.0000 O   0  0
   18.7940   -1.7640    0.0000 O   0  0
   15.9370   -0.9390    0.0000 O   0  0
   18.7940   -3.4140    0.0000 O   0  0
   19.5090   -3.0020    0.0000 O   0  0
   18.0800   -4.6520    0.0000 O   0  0
   10.2210   -1.7640    0.0000 C   0  0
   10.9350   -2.1760    0.0000 C   0  0
    9.5060   -2.1760    0.0000 C   0  0
   11.6500   -1.7640    0.0000 C   0  0
    8.7920   -1.7640    0.0000 C   0  0
   12.3640   -2.1760    0.0000 C   0  0
    8.0770   -2.1760    0.0000 C   0  0
   13.0790   -1.7640    0.0000 C   0  0
    7.3630   -1.7640    0.0000 C   0  0
   13.7930   -2.1760    0.0000 C   0  0
    6.6480   -2.1760    0.0000 C   0  0
   14.5080   -1.7640    0.0000 C   0  0
   23.0810   -1.7640    0.0000 C   0  0
   23.7960   -2.1760    0.0000 C   0  0
   22.3670   -2.1760    0.0000 C   0  0
    5.9340   -1.7640    0.0000 C   0  0
   24.5100   -1.7640    0.0000 C   0  0
   15.2220   -2.1760    0.0000 C   0  0
   21.6520   -1.7640    0.0000 C   0  0
   25.2250   -2.1760    0.0000 C   0  0
   20.9380   -2.1760    0.0000 C   0  0
   25.9390   -1.7640    0.0000 C   0  0
    5.2200   -2.1760    0.0000 C   0  0
   24.5100   -3.4140    0.0000 C   0  0
   23.7960   -3.0020    0.0000 C   0  0
   20.2230   -1.7640    0.0000 C   0  0
   25.2250   -3.0020    0.0000 C   0  0
   23.0810   -3.4140    0.0000 C   0  0
   15.9370   -1.7640    0.0000 C   0  0
   25.9390   -3.4140    0.0000 C   0  0
   26.6540   -2.1760    0.0000 C   0  0
   22.3670   -3.0020    0.0000 C   0  0
   26.6540   -3.0020    0.0000 C   0  0
   18.0800   -2.1760    0.0000 C   0  0  2  0  0  0
   17.3660   -1.7640    0.0000 C   0  0
   19.5090   -2.1760    0.0000 C   0  0
   21.6520   -3.4140    0.0000 C   0  0
   18.0800   -3.0020    0.0000 C   0  0
   20.9380   -3.0020    0.0000 C   0  0
   18.7940   -4.2390    0.0000 C   0  0
   19.5090   -4.6520    0.0000 C   0  0
   19.5090   -5.4760    0.0000 C   0  0
   20.2230   -5.8890    0.0000 C   0  0
   20.2230   -6.7140    0.0000 C   0  0
   17.3660   -8.3640    0.0000 C   0  0
   16.6510   -7.9520    0.0000 C   0  0
   18.0800   -7.9520    0.0000 C   0  0
   15.9370   -8.3640    0.0000 C   0  0
   19.5090   -7.1260    0.0000 C   0  0
   18.7940   -6.7140    0.0000 C   0  0
   18.7940   -8.3640    0.0000 C   0  0
   15.2220   -7.9520    0.0000 C   0  0
   15.2220   -7.1260    0.0000 C   0  0
   18.0800   -7.1260    0.0000 C   0  0
   15.9370   -6.7140    0.0000 C   0  0
   17.3660   -6.7140    0.0000 C   0  0
   17.3660   -5.8890    0.0000 C   0  0
   15.9370   -5.8890    0.0000 C   0  0
   16.6510   -5.4760    0.0000 C   0  0
  1 35  1  0
  1 41  1  0
  2 40  1  0
  2 42  1  0
  3 35  2  0
  4 44  1  0
  4 46  1  0
  5 42  2  0
  6 46  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 18 24  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 21 25  1  0
 22 29  1  0
 23 26  1  0
 24 35  1  0
 25 27  1  0
 26 28  1  0
 27 32  1  0
 28 37  1  0
 30 31  1  0
 30 33  1  0
 31 34  1  0
 32 42  1  0
 33 36  1  0
 34 38  1  0
 36 39  1  0
 37 39  2  0
 38 43  1  0
 40 41  1  1
 40 44  1  0
 43 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 55  2  0
 51 52  1  0
 51 53  1  0
 52 54  1  0
 53 57  1  0
 54 58  1  0
 55 56  1  0
 56 60  1  0
 58 59  2  0
 59 61  1  0
 60 62  2  0
 61 64  1  0
 62 63  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(16:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010610

> <Source_Id>
HMDB05387
LMGL03010610

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13259

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   39.1990  -20.1440    0.0000 O   0  0
   42.0570  -20.1440    0.0000 O   0  0
   40.6280  -20.9690    0.0000 O   0  0
   38.4850  -18.9060    0.0000 O   0  0
   42.7720  -18.9060    0.0000 O   0  0
   39.1990  -20.9690    0.0000 O   0  0
   32.0540  -20.1440    0.0000 C   0  0
   31.3400  -19.7310    0.0000 C   0  0
   32.7690  -19.7310    0.0000 C   0  0
   30.6260  -20.1440    0.0000 C   0  0
   29.9110  -19.7310    0.0000 C   0  0
   33.4830  -20.1440    0.0000 C   0  0
   29.1970  -20.1440    0.0000 C   0  0
   34.1980  -19.7310    0.0000 C   0  0
   28.4820  -19.7310    0.0000 C   0  0
   34.9120  -20.1440    0.0000 C   0  0
   27.7680  -20.1440    0.0000 C   0  0
   35.6270  -19.7310    0.0000 C   0  0
   48.4870  -19.7310    0.0000 C   0  0
   47.7730  -20.1440    0.0000 C   0  0
   49.2020  -20.1440    0.0000 C   0  0
   47.0580  -19.7310    0.0000 C   0  0
   49.9160  -19.7310    0.0000 C   0  0
   46.3440  -20.1440    0.0000 C   0  0
   27.0530  -19.7310    0.0000 C   0  0
   36.3410  -20.1440    0.0000 C   0  0
   50.6310  -20.1440    0.0000 C   0  0
   45.6290  -19.7310    0.0000 C   0  0
   51.3450  -19.7310    0.0000 C   0  0
   44.9150  -20.1440    0.0000 C   0  0
   26.3390  -20.1440    0.0000 C   0  0
   37.0560  -19.7310    0.0000 C   0  0
   52.0600  -20.1440    0.0000 C   0  0
   44.2000  -19.7310    0.0000 C   0  0
   25.6240  -19.7310    0.0000 C   0  0
   37.7700  -20.1440    0.0000 C   0  0
   52.7740  -19.7310    0.0000 C   0  0
   43.4860  -20.1440    0.0000 C   0  0
   24.9100  -20.1440    0.0000 C   0  0
   38.4850  -19.7310    0.0000 C   0  0
   53.4890  -20.1440    0.0000 C   0  0
   42.7720  -19.7310    0.0000 C   0  0
   40.6280  -20.1440    0.0000 C   0  0  1  0  0  0
   39.9140  -19.7310    0.0000 C   0  0
   41.3430  -19.7310    0.0000 C   0  0
   39.1990  -23.4440    0.0000 C   0  0
   38.4850  -23.8560    0.0000 C   0  0
   39.1990  -22.6190    0.0000 C   0  0
   38.4850  -24.6810    0.0000 C   0  0
   39.9140  -22.2060    0.0000 C   0  0
   37.7700  -25.0940    0.0000 C   0  0
   39.9140  -21.3810    0.0000 C   0  0
   37.7700  -25.9190    0.0000 C   0  0
   37.0560  -26.3310    0.0000 C   0  0
   36.3410  -25.9190    0.0000 C   0  0
   36.3410  -25.0940    0.0000 C   0  0
   35.6270  -24.6810    0.0000 C   0  0
   36.3410  -22.6190    0.0000 C   0  0
   36.3410  -23.4440    0.0000 C   0  0
   37.0560  -22.2060    0.0000 C   0  0
   35.6270  -23.8560    0.0000 C   0  0
   37.0560  -21.3810    0.0000 C   0  0
   37.7700  -20.9690    0.0000 C   0  0
  1 40  1  0
  1 44  1  0
  2 42  1  0
  2 45  1  0
  3 43  1  0
  3 52  1  0
  4 40  2  0
  5 42  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 12  1  0
 10 11  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 25  1  0
 18 26  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 31  1  0
 26 32  1  0
 27 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 43 44  1  1
 43 45  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 61  2  0
 58 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:0/18:2(9Z,12Z)/20:0)[iso6]
LMGL03010230

> <Source_Id>
HMDB05388
LMGL03010230

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:2(9Z,12Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13260

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   12.8390   -5.8880    0.0000 O   0  0
   15.6970   -5.8880    0.0000 O   0  0
   14.2680   -5.0630    0.0000 O   0  0
   12.1240   -7.1250    0.0000 O   0  0
   16.4110   -7.1250    0.0000 O   0  0
   15.6970   -5.0630    0.0000 O   0  0
    6.4090   -6.3000    0.0000 C   0  0
    7.1230   -5.8880    0.0000 C   0  0
    5.6940   -5.8880    0.0000 C   0  0
    7.8380   -6.3000    0.0000 C   0  0
    4.9800   -6.3000    0.0000 C   0  0
    8.5520   -5.8880    0.0000 C   0  0
    4.2650   -5.8880    0.0000 C   0  0
    9.2670   -6.3000    0.0000 C   0  0
    3.5510   -6.3000    0.0000 C   0  0
    9.9810   -5.8880    0.0000 C   0  0
    2.8360   -5.8880    0.0000 C   0  0
   10.6960   -6.3000    0.0000 C   0  0
   19.9840   -5.8880    0.0000 C   0  0
   20.6980   -6.3000    0.0000 C   0  0
   19.2690   -6.3000    0.0000 C   0  0
    2.1220   -6.3000    0.0000 C   0  0
   21.4130   -5.8880    0.0000 C   0  0
   11.4100   -5.8880    0.0000 C   0  0
   18.5550   -5.8880    0.0000 C   0  0
   22.1270   -6.3000    0.0000 C   0  0
   17.8400   -6.3000    0.0000 C   0  0
   22.8420   -5.8880    0.0000 C   0  0
    1.4070   -5.8880    0.0000 C   0  0
   21.4130   -7.5380    0.0000 C   0  0
   20.6980   -7.1250    0.0000 C   0  0
   22.1270   -7.1250    0.0000 C   0  0
   17.1260   -5.8880    0.0000 C   0  0
   12.1240   -6.3000    0.0000 C   0  0
   19.9840   -7.5380    0.0000 C   0  0
   22.8420   -7.5380    0.0000 C   0  0
   23.5560   -6.3000    0.0000 C   0  0
   19.2690   -7.1250    0.0000 C   0  0
   16.4110   -2.1750    0.0000 C   0  0
   14.2680   -5.8880    0.0000 C   0  0  2  0  0  0
   15.6970   -2.5880    0.0000 C   0  0
   16.4110   -1.3500    0.0000 C   0  0
   23.5560   -7.1250    0.0000 C   0  0
   15.6970   -3.4130    0.0000 C   0  0
   13.5530   -6.3000    0.0000 C   0  0
   14.9820   -6.3000    0.0000 C   0  0
   17.1260   -0.9380    0.0000 C   0  0
   16.4110   -6.3000    0.0000 C   0  0
   14.9820   -3.8250    0.0000 C   0  0
   18.5550   -7.5380    0.0000 C   0  0
   17.1260   -0.1130    0.0000 C   0  0
   14.9820   -4.6500    0.0000 C   0  0
   17.8400   -7.1250    0.0000 C   0  0
   17.8400    0.3000    0.0000 C   0  0
   18.5550   -0.1130    0.0000 C   0  0
   18.5550   -0.9380    0.0000 C   0  0
   18.5550   -3.4130    0.0000 C   0  0
   19.2690   -1.3500    0.0000 C   0  0
   18.5550   -2.5880    0.0000 C   0  0
   17.8400   -3.8250    0.0000 C   0  0
   19.2690   -2.1750    0.0000 C   0  0
   17.8400   -4.6500    0.0000 C   0  0
   17.1260   -5.0630    0.0000 C   0  0
  1 34  1  0
  1 45  1  0
  2 46  1  0
  2 48  1  0
  3 40  1  0
  3 52  1  0
  4 34  2  0
  5 48  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 18 24  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 21 25  1  0
 22 29  1  0
 23 26  1  0
 24 34  1  0
 25 27  1  0
 26 28  1  0
 27 33  1  0
 28 37  1  0
 30 31  1  0
 30 32  1  0
 31 35  1  0
 32 36  1  0
 33 48  1  0
 35 38  1  0
 36 43  1  0
 37 43  2  0
 38 50  1  0
 39 41  1  0
 39 42  1  0
 40 45  1  1
 40 46  1  0
 41 44  1  0
 42 47  1  0
 44 49  1  0
 47 51  1  0
 49 52  1  0
 50 53  1  0
 51 54  1  0
 54 55  2  0
 55 56  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  0
 58 61  2  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:0/18:2(9Z,12Z)/20:1(11Z))[iso6]
LMGL03010267

> <Source_Id>
HMDB05389
LMGL03010267

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:2(9Z,12Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13261

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   12.3720   -6.1080    0.0000 O   0  0
   13.8010   -5.2830    0.0000 O   0  0
   15.2300   -6.1080    0.0000 O   0  0
   11.6580   -7.3460    0.0000 O   0  0
   15.2300   -5.2830    0.0000 O   0  0
   15.9440   -7.3460    0.0000 O   0  0
    5.9420   -6.5210    0.0000 C   0  0
    6.6560   -6.1080    0.0000 C   0  0
    5.2270   -6.1080    0.0000 C   0  0
    7.3710   -6.5210    0.0000 C   0  0
    4.5130   -6.5210    0.0000 C   0  0
    8.0850   -6.1080    0.0000 C   0  0
    3.7980   -6.1080    0.0000 C   0  0
    8.8000   -6.5210    0.0000 C   0  0
    3.0840   -6.5210    0.0000 C   0  0
    9.5140   -6.1080    0.0000 C   0  0
    2.3700   -6.1080    0.0000 C   0  0
   10.2290   -6.5210    0.0000 C   0  0
    1.6550   -6.5210    0.0000 C   0  0
   10.9430   -6.1080    0.0000 C   0  0
    0.9400   -6.1080    0.0000 C   0  0
   11.6580   -6.5210    0.0000 C   0  0
   15.9440   -2.3960    0.0000 C   0  0
   15.2300   -2.8080    0.0000 C   0  0
   15.9440   -1.5710    0.0000 C   0  0
   18.8020   -6.5210    0.0000 C   0  0
   18.0880   -6.1080    0.0000 C   0  0
   15.2300   -3.6330    0.0000 C   0  0
   19.5170   -6.1080    0.0000 C   0  0
   13.8010   -6.1080    0.0000 C   0  0  2  0  0  0
   17.3730   -6.5210    0.0000 C   0  0
   16.6590   -1.1580    0.0000 C   0  0
   13.0860   -6.5210    0.0000 C   0  0
   20.2310   -6.5210    0.0000 C   0  0
   14.5160   -4.0460    0.0000 C   0  0
   16.6590   -6.1080    0.0000 C   0  0
   14.5160   -6.5210    0.0000 C   0  0
   16.6590   -0.3330    0.0000 C   0  0
   20.9460   -6.1080    0.0000 C   0  0
   14.5160   -4.8710    0.0000 C   0  0
   15.9440   -6.5210    0.0000 C   0  0
   17.3730    0.0790    0.0000 C   0  0
   21.6600   -6.5210    0.0000 C   0  0
   18.0880   -0.3330    0.0000 C   0  0
   21.6600   -7.3460    0.0000 C   0  0
   18.0880   -1.1580    0.0000 C   0  0
   20.9460   -7.7580    0.0000 C   0  0
   18.0880   -3.6330    0.0000 C   0  0
   18.8020   -8.9960    0.0000 C   0  0
   18.0880   -2.8080    0.0000 C   0  0
   18.8020   -1.5710    0.0000 C   0  0
   19.5170   -8.5830    0.0000 C   0  0
   20.9460   -8.5830    0.0000 C   0  0
   17.3730   -4.0460    0.0000 C   0  0
   18.0880   -8.5830    0.0000 C   0  0
   18.8020   -2.3960    0.0000 C   0  0
   20.2310   -8.9960    0.0000 C   0  0
   17.3730   -4.8710    0.0000 C   0  0
   17.3730   -8.9960    0.0000 C   0  0
   16.6590   -5.2830    0.0000 C   0  0
   16.6590   -8.5830    0.0000 C   0  0
  1 22  1  0
  1 33  1  0
  2 30  1  0
  2 40  1  0
  3 37  1  0
  3 41  1  0
  4 22  2  0
  5 40  2  0
  6 41  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 23 24  1  0
 23 25  1  0
 24 28  1  0
 25 32  1  0
 26 27  1  0
 26 29  1  0
 27 31  1  0
 28 35  1  0
 29 34  1  0
 30 33  1  1
 30 37  1  0
 31 36  1  0
 32 38  1  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 38 42  1  0
 39 43  1  0
 42 44  2  0
 43 45  2  0
 44 46  1  0
 45 47  1  0
 46 51  1  0
 47 53  1  0
 48 50  1  0
 48 54  1  0
 49 52  1  0
 49 55  1  0
 50 56  1  0
 51 56  2  0
 52 57  1  0
 53 57  2  0
 54 58  1  0
 55 59  1  0
 58 60  1  0
 59 61  1  0
M  END
> <Synonyms>
TG(16:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
LMGL03010141

> <Source_Id>
HMDB05390
LMGL03010141

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13262

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   15.5250   -4.5640    0.0000 O   0  0
   17.6680   -4.1510    0.0000 O   0  0
   14.8110   -3.3260    0.0000 O   0  0
   17.6680   -5.8010    0.0000 O   0  0
   18.3830   -5.3890    0.0000 O   0  0
   16.9540   -7.0390    0.0000 O   0  0
    9.0950   -4.1510    0.0000 C   0  0
    9.8090   -4.5640    0.0000 C   0  0
    8.3800   -4.5640    0.0000 C   0  0
   10.5240   -4.1510    0.0000 C   0  0
    7.6660   -4.1510    0.0000 C   0  0
   11.2380   -4.5640    0.0000 C   0  0
    6.9510   -4.5640    0.0000 C   0  0
   11.9530   -4.1510    0.0000 C   0  0
    6.2370   -4.1510    0.0000 C   0  0
   12.6670   -4.5640    0.0000 C   0  0
    5.5220   -4.5640    0.0000 C   0  0
   13.3820   -4.1510    0.0000 C   0  0
    4.8080   -4.1510    0.0000 C   0  0
   14.0960   -4.5640    0.0000 C   0  0
    4.0930   -4.5640    0.0000 C   0  0
   14.8110   -4.1510    0.0000 C   0  0
   21.2410   -4.5640    0.0000 C   0  0
   20.5260   -4.1510    0.0000 C   0  0
   21.9550   -4.1510    0.0000 C   0  0
   19.8120   -4.5640    0.0000 C   0  0
   22.6700   -4.5640    0.0000 C   0  0
   16.9540   -4.5640    0.0000 C   0  0  2  0  0  0
   16.2400   -4.1510    0.0000 C   0  0
   19.0970   -4.1510    0.0000 C   0  0
   23.3840   -4.1510    0.0000 C   0  0
   18.3830   -4.5640    0.0000 C   0  0
   16.9540   -5.3890    0.0000 C   0  0
   24.0990   -4.5640    0.0000 C   0  0
   24.0990   -5.3890    0.0000 C   0  0
   23.3840   -5.8010    0.0000 C   0  0
   17.6680   -6.6260    0.0000 C   0  0
   18.3830   -7.0390    0.0000 C   0  0
   21.2410   -7.0390    0.0000 C   0  0
   21.9550   -6.6260    0.0000 C   0  0
   23.3840   -6.6260    0.0000 C   0  0
   18.3830   -7.8640    0.0000 C   0  0
   20.5260   -6.6260    0.0000 C   0  0
   22.6700   -7.0390    0.0000 C   0  0
   19.8120   -7.0390    0.0000 C   0  0
   19.0970   -8.2760    0.0000 C   0  0
   19.0970   -6.6260    0.0000 C   0  0
   16.2400  -10.7510    0.0000 C   0  0
   15.5250  -10.3390    0.0000 C   0  0
   19.0970   -9.1010    0.0000 C   0  0
   16.9540  -10.3390    0.0000 C   0  0
   14.8110  -10.7510    0.0000 C   0  0
   18.3830   -9.5140    0.0000 C   0  0
   17.6680  -10.7510    0.0000 C   0  0
   14.0960  -10.3390    0.0000 C   0  0
   17.6680   -9.1010    0.0000 C   0  0
   14.0960   -9.5140    0.0000 C   0  0
   14.8110   -9.1010    0.0000 C   0  0
   16.9540   -9.5140    0.0000 C   0  0
   14.8110   -8.2760    0.0000 C   0  0
   16.2400   -8.2760    0.0000 C   0  0
   16.2400   -9.1010    0.0000 C   0  0
   15.5250   -7.8640    0.0000 C   0  0
  1 22  1  0
  1 29  1  0
  2 28  1  0
  2 32  1  0
  3 22  2  0
  4 33  1  0
  4 37  1  0
  5 32  2  0
  6 37  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 30  1  0
 27 31  1  0
 28 29  1  1
 28 33  1  0
 30 32  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 41  1  0
 37 38  1  0
 38 42  1  0
 39 40  1  0
 39 43  1  0
 40 44  1  0
 41 44  2  0
 42 46  1  0
 43 45  1  0
 45 47  1  0
 46 50  1  0
 48 49  1  0
 48 51  1  0
 49 52  1  0
 50 53  2  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 55 57  2  0
 56 59  1  0
 57 58  1  0
 58 60  1  0
 59 62  2  0
 60 63  2  0
 61 62  1  0
 61 63  1  0
M  END
> <Synonyms>
TG(16:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010399

> <Source_Id>
HMDB05391
LMGL03010399

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13263

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   34.6760  -15.7460    0.0000 O   0  0
   33.9620  -16.9830    0.0000 O   0  0
   36.1050  -14.9200    0.0000 O   0  0
   37.5340  -15.7460    0.0000 O   0  0
   37.5340  -14.9200    0.0000 O   0  0
   38.2490  -16.9830    0.0000 O   0  0
   28.2460  -16.1580    0.0000 C   0  0
   28.9610  -15.7460    0.0000 C   0  0
   27.5320  -15.7460    0.0000 C   0  0
   29.6750  -16.1580    0.0000 C   0  0
   26.8170  -16.1580    0.0000 C   0  0
   30.3900  -15.7460    0.0000 C   0  0
   26.1030  -15.7460    0.0000 C   0  0
   31.1040  -16.1580    0.0000 C   0  0
   25.3880  -16.1580    0.0000 C   0  0
   31.8190  -15.7460    0.0000 C   0  0
   24.6740  -15.7460    0.0000 C   0  0
   32.5330  -16.1580    0.0000 C   0  0
   23.9590  -16.1580    0.0000 C   0  0
   33.2480  -15.7460    0.0000 C   0  0
   23.2450  -15.7460    0.0000 C   0  0
   33.9620  -16.1580    0.0000 C   0  0
   35.3910  -16.1580    0.0000 C   0  0
   36.1050  -15.7460    0.0000 C   0  0  2  0  0  0
   36.8200  -16.1580    0.0000 C   0  0
   36.8200  -14.5080    0.0000 C   0  0
   36.8200  -13.6830    0.0000 C   0  0
   37.5340  -13.2700    0.0000 C   0  0
   38.2490  -16.1580    0.0000 C   0  0
   38.9630  -15.7460    0.0000 C   0  0
   37.5340  -12.4460    0.0000 C   0  0
   39.6780  -16.1580    0.0000 C   0  0
   40.3920  -15.7460    0.0000 C   0  0
   32.5330  -11.2080    0.0000 C   0  0
   43.2500  -13.2700    0.0000 C   0  0
   33.2480  -10.7960    0.0000 C   0  0
   43.9650  -13.6830    0.0000 C   0  0
   38.2490  -12.0330    0.0000 C   0  0
   32.5330  -12.0330    0.0000 C   0  0
   42.5360  -13.6830    0.0000 C   0  0
   33.2480   -9.9700    0.0000 C   0  0
   44.6790  -13.2700    0.0000 C   0  0
   41.1070  -16.1580    0.0000 C   0  0
   38.2490  -11.2080    0.0000 C   0  0
   31.8190  -12.4460    0.0000 C   0  0
   41.8210  -13.2700    0.0000 C   0  0
   33.9620   -9.5580    0.0000 C   0  0
   45.3940  -13.6830    0.0000 C   0  0
   37.5340  -10.7960    0.0000 C   0  0
   41.8210  -15.7460    0.0000 C   0  0
   34.6760   -9.9700    0.0000 C   0  0
   45.3940  -14.5080    0.0000 C   0  0
   41.8210  -14.9200    0.0000 C   0  0
   34.6760  -10.7960    0.0000 C   0  0
   44.6790  -14.9200    0.0000 C   0  0
   37.5340   -9.9700    0.0000 C   0  0
   42.5360  -14.5080    0.0000 C   0  0
   36.1050   -9.9700    0.0000 C   0  0
   35.3910  -11.2080    0.0000 C   0  0
   36.8200   -9.5580    0.0000 C   0  0
   44.6790  -15.7460    0.0000 C   0  0
   43.2500  -15.7460    0.0000 C   0  0
   36.1050  -10.7960    0.0000 C   0  0
   43.2500  -14.9200    0.0000 C   0  0
   43.9650  -16.1580    0.0000 C   0  0
  1 22  1  0
  1 23  1  0
  2 22  2  0
  3 24  1  0
  3 26  1  0
  4 25  1  0
  4 29  1  0
  5 26  2  0
  6 29  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 23 24  1  0
 24 25  1  1
 26 27  1  0
 27 28  1  0
 28 31  1  0
 29 30  1  0
 30 32  1  0
 31 38  1  0
 32 33  1  0
 33 43  1  0
 34 36  1  0
 34 39  1  0
 35 37  1  0
 35 40  1  0
 36 41  1  0
 37 42  1  0
 38 44  2  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 50  2  0
 44 49  1  0
 47 51  2  0
 48 52  2  0
 49 56  1  0
 50 53  1  0
 51 54  1  0
 52 55  1  0
 53 57  1  0
 54 59  1  0
 55 61  1  0
 56 60  2  0
 57 64  2  0
 58 60  1  0
 58 63  1  0
 59 63  2  0
 61 65  2  0
 62 64  1  0
 62 65  1  0
M  END
> <Synonyms>
TG(16:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010801

> <Source_Id>
HMDB05392
LMGL03010801

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13264

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   24.7880  -18.6120    0.0000 C   0  0
   25.5020  -18.2000    0.0000 C   0  0
   26.2170  -18.6120    0.0000 C   0  0
   26.9310  -18.2000    0.0000 C   0  0
   27.6460  -18.6120    0.0000 C   0  0
   28.3600  -18.2000    0.0000 C   0  0
   29.0750  -18.6120    0.0000 C   0  0
   29.7890  -18.2000    0.0000 C   0  0
   30.5040  -18.6120    0.0000 C   0  0
   31.2180  -18.2000    0.0000 C   0  0
   31.9330  -18.6120    0.0000 C   0  0
   32.6470  -18.2000    0.0000 C   0  0
   33.3620  -18.6120    0.0000 C   0  0
   34.0760  -18.2000    0.0000 C   0  0
   34.7910  -18.6120    0.0000 C   0  0
   35.5050  -18.2000    0.0000 C   0  0
   36.2200  -18.6120    0.0000 C   0  0
   36.9340  -18.2000    0.0000 C   0  0
   36.9340  -17.3750    0.0000 O   0  0
   37.6480  -18.6120    0.0000 O   0  0
   38.3630  -18.2000    0.0000 C   0  0
   39.0770  -18.6120    0.0000 C   0  0
   39.7920  -18.2000    0.0000 C   0  0
   40.5060  -18.6120    0.0000 O   0  0
   41.2210  -18.2000    0.0000 C   0  0
   41.2210  -17.3750    0.0000 O   0  0
   41.9350  -18.6120    0.0000 C   0  0
   42.6500  -18.2000    0.0000 C   0  0
   43.3640  -18.6120    0.0000 C   0  0
   44.0790  -18.2000    0.0000 C   0  0
   44.7930  -18.6120    0.0000 C   0  0
   45.5080  -18.2000    0.0000 C   0  0
   46.2220  -18.6120    0.0000 C   0  0
   46.9370  -18.2000    0.0000 C   0  0
   47.6510  -18.6120    0.0000 C   0  0
   48.3660  -18.2000    0.0000 C   0  0
   49.0800  -18.6120    0.0000 C   0  0
   49.7940  -18.2000    0.0000 C   0  0
   50.5090  -18.6120    0.0000 C   0  0
   51.2230  -18.2000    0.0000 C   0  0
   51.9380  -18.6120    0.0000 C   0  0
   52.6520  -18.2000    0.0000 C   0  0
   53.3670  -18.6120    0.0000 C   0  0
   39.0770  -19.4370    0.0000 O   0  0
   39.7920  -19.8500    0.0000 C   0  0
   40.5060  -19.4370    0.0000 O   0  0
   39.7920  -20.6750    0.0000 C   0  0
   40.5060  -21.0870    0.0000 C   0  0
   40.5060  -21.9120    0.0000 C   0  0
   41.2210  -22.3250    0.0000 C   0  0
   41.2210  -23.1500    0.0000 C   0  0
   41.9350  -23.5620    0.0000 C   0  0
   41.9350  -24.3870    0.0000 C   0  0
   42.6500  -24.8000    0.0000 C   0  0
   42.6500  -25.6250    0.0000 C   0  0
   43.3640  -26.0370    0.0000 C   0  0
   43.3640  -26.8620    0.0000 C   0  0
   44.0790  -27.2750    0.0000 C   0  0
   44.0790  -28.1000    0.0000 C   0  0
   44.7930  -28.5120    0.0000 C   0  0
   44.7930  -29.3370    0.0000 C   0  0
   45.5080  -29.7500    0.0000 C   0  0
   45.5080  -30.5750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 44  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(18:0/18:0/18:0)
LMGL03010002

> <Source_Id>
HMDB05393
LMGL03010002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13265

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   41.5960  -19.7900    0.0000 O   0  0
   40.1670  -18.9650    0.0000 O   0  0
   43.0250  -18.9650    0.0000 O   0  0
   43.0250  -19.7900    0.0000 O   0  0
   39.4530  -17.7280    0.0000 O   0  0
   43.7400  -17.7280    0.0000 O   0  0
   33.0230  -18.9650    0.0000 C   0  0
   32.3080  -18.5530    0.0000 C   0  0
   33.7370  -18.5530    0.0000 C   0  0
   31.5940  -18.9650    0.0000 C   0  0
   34.4520  -18.9650    0.0000 C   0  0
   30.8790  -18.5530    0.0000 C   0  0
   35.1660  -18.5530    0.0000 C   0  0
   30.1650  -18.9650    0.0000 C   0  0
   45.1690  -25.1530    0.0000 C   0  0
   45.1690  -25.9780    0.0000 C   0  0
   49.4550  -18.5530    0.0000 C   0  0
   50.1700  -18.9650    0.0000 C   0  0
   44.4540  -24.7400    0.0000 C   0  0
   45.8830  -26.3900    0.0000 C   0  0
   48.7410  -18.9650    0.0000 C   0  0
   50.8840  -18.5530    0.0000 C   0  0
   44.4540  -23.9150    0.0000 C   0  0
   35.8800  -18.9650    0.0000 C   0  0
   29.4500  -18.5530    0.0000 C   0  0
   45.8830  -27.2150    0.0000 C   0  0
   48.0260  -18.5530    0.0000 C   0  0
   51.5990  -18.9650    0.0000 C   0  0
   43.7400  -23.5030    0.0000 C   0  0
   46.5980  -27.6280    0.0000 C   0  0
   47.3120  -18.9650    0.0000 C   0  0
   52.3130  -18.5530    0.0000 C   0  0
   36.5950  -18.5530    0.0000 C   0  0
   28.7360  -18.9650    0.0000 C   0  0
   43.7400  -22.6780    0.0000 C   0  0
   46.5980  -28.4530    0.0000 C   0  0
   46.5980  -18.5530    0.0000 C   0  0
   53.0280  -18.9650    0.0000 C   0  0
   37.3090  -18.9650    0.0000 C   0  0
   28.0210  -18.5530    0.0000 C   0  0
   43.0250  -22.2650    0.0000 C   0  0
   47.3120  -28.8650    0.0000 C   0  0
   45.8830  -18.9650    0.0000 C   0  0
   53.7420  -18.5530    0.0000 C   0  0
   27.3070  -18.9650    0.0000 C   0  0
   38.0240  -18.5530    0.0000 C   0  0
   43.0250  -21.4400    0.0000 C   0  0
   47.3120  -29.6900    0.0000 C   0  0
   45.1690  -18.5530    0.0000 C   0  0
   54.4570  -18.9650    0.0000 C   0  0
   26.5920  -18.5530    0.0000 C   0  0
   38.7380  -18.9650    0.0000 C   0  0
   42.3110  -21.0280    0.0000 C   0  0
   48.0260  -30.1030    0.0000 C   0  0
   55.1710  -18.5530    0.0000 C   0  0
   44.4540  -18.9650    0.0000 C   0  0
   41.5960  -18.9650    0.0000 C   0  0  1  0  0  0
   42.3110  -20.2030    0.0000 C   0  0
   25.8780  -18.9650    0.0000 C   0  0
   39.4530  -18.5530    0.0000 C   0  0
   48.0260  -30.9280    0.0000 C   0  0
   55.8860  -18.9650    0.0000 C   0  0
   43.7400  -18.5530    0.0000 C   0  0
   40.8820  -18.5530    0.0000 C   0  0
   42.3110  -18.5530    0.0000 C   0  0
  1 57  1  0
  1 58  1  0
  2 60  1  0
  2 64  1  0
  3 63  1  0
  3 65  1  0
  4 58  2  0
  5 60  2  0
  6 63  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 24  1  0
 14 25  1  0
 15 16  1  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 33  1  0
 25 34  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 46  1  0
 40 45  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  0
 49 56  1  0
 50 55  1  0
 51 59  1  0
 52 60  1  0
 53 58  1  0
 54 61  1  0
 55 62  1  0
 56 63  1  0
 57 64  1  0
 57 65  1  1
M  END
> <Synonyms>
TG(18:0/18:0/20:0)[iso3]
LMGL03010340

> <Source_Id>
HMDB05394
LMGL03010340

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13266

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   34.1980  -17.3040    0.0000 O   0  0
   36.3410  -17.7170    0.0000 O   0  0
   35.6260  -18.9540    0.0000 O   0  0
   33.4830  -18.5420    0.0000 O   0  0
   37.0550  -16.4790    0.0000 O   0  0
   34.9120  -20.1920    0.0000 O   0  0
   27.7670  -17.7170    0.0000 C   0  0
   27.0530  -17.3040    0.0000 C   0  0
   42.7710  -17.3040    0.0000 C   0  0
   43.4860  -17.7170    0.0000 C   0  0
   28.4820  -17.3040    0.0000 C   0  0
   26.3380  -17.7170    0.0000 C   0  0
   42.0570  -17.7170    0.0000 C   0  0
   44.2000  -17.3040    0.0000 C   0  0
   29.1960  -17.7170    0.0000 C   0  0
   25.6240  -17.3040    0.0000 C   0  0
   41.3420  -17.3040    0.0000 C   0  0
   44.9140  -17.7170    0.0000 C   0  0
   29.9110  -17.3040    0.0000 C   0  0
   24.9090  -17.7170    0.0000 C   0  0
   45.6290  -17.3040    0.0000 C   0  0
   40.6280  -17.7170    0.0000 C   0  0
   30.6250  -17.7170    0.0000 C   0  0
   24.1950  -17.3040    0.0000 C   0  0
   46.3440  -17.7170    0.0000 C   0  0
   39.9130  -17.3040    0.0000 C   0  0
   31.3400  -17.3040    0.0000 C   0  0
   23.4800  -17.7170    0.0000 C   0  0
   47.0580  -17.3040    0.0000 C   0  0
   39.1990  -17.7170    0.0000 C   0  0
   32.0540  -17.7170    0.0000 C   0  0
   22.7660  -17.3040    0.0000 C   0  0
   47.7720  -17.7170    0.0000 C   0  0
   38.4840  -17.3040    0.0000 C   0  0
   32.7680  -17.3040    0.0000 C   0  0
   22.0520  -17.7170    0.0000 C   0  0
   48.4870  -17.3040    0.0000 C   0  0
   37.7700  -17.7170    0.0000 C   0  0
   33.4830  -17.7170    0.0000 C   0  0
   21.3370  -17.3040    0.0000 C   0  0
   49.2010  -17.7170    0.0000 C   0  0
   34.9120  -17.7170    0.0000 C   0  0  2  0  0  0
   37.0550  -17.3040    0.0000 C   0  0
   37.0550  -22.2540    0.0000 C   0  0
   37.7700  -22.6670    0.0000 C   0  0
   35.6260  -17.3040    0.0000 C   0  0
   37.0550  -21.4290    0.0000 C   0  0
   36.3410  -22.6670    0.0000 C   0  0
   36.3410  -23.4920    0.0000 C   0  0
   37.7700  -23.4920    0.0000 C   0  0
   36.3410  -21.0170    0.0000 C   0  0
   35.6260  -22.2540    0.0000 C   0  0
   37.0550  -23.9040    0.0000 C   0  0
   34.9120  -18.5420    0.0000 C   0  0
   38.4840  -23.9040    0.0000 C   0  0
   35.6260  -21.4290    0.0000 C   0  0
   37.0550  -24.7290    0.0000 C   0  0
   36.3410  -20.1920    0.0000 C   0  0
   38.4840  -24.7290    0.0000 C   0  0
   34.9120  -21.0170    0.0000 C   0  0
   37.7700  -25.1420    0.0000 C   0  0
   35.6260  -19.7790    0.0000 C   0  0
   34.1980  -21.4290    0.0000 C   0  0
  1 39  1  0
 42  1  1  6
  2 43  1  0
  2 46  1  0
  3 54  1  0
  3 62  1  0
  4 39  2  0
  5 43  2  0
  6 62  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 21  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 43  1  0
 42 46  1  0
 42 54  1  0
 44 45  1  0
 44 47  1  0
 45 50  1  0
 47 51  1  0
 48 49  1  0
 48 52  1  0
 49 53  1  0
 50 55  1  0
 51 58  1  0
 52 56  1  0
 53 57  1  0
 55 59  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 61  2  0
 60 63  1  0
M  END
> <Synonyms>
TG(18:0/18:0/18:1(9Z))[iso3]
LMGL03010188

> <Source_Id>
HMDB05395
LMGL03010188

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13267

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   36.6920  -18.9540    0.0000 O   0  0
   38.8350  -19.3660    0.0000 O   0  0
   38.1210  -20.6040    0.0000 O   0  0
   35.9770  -20.1910    0.0000 O   0  0
   39.5500  -18.1290    0.0000 O   0  0
   37.4060  -21.8410    0.0000 O   0  0
   30.2620  -19.3660    0.0000 C   0  0
   29.5470  -18.9540    0.0000 C   0  0
   45.2660  -18.9540    0.0000 C   0  0
   45.9800  -19.3660    0.0000 C   0  0
   30.9760  -18.9540    0.0000 C   0  0
   28.8330  -19.3660    0.0000 C   0  0
   44.5510  -19.3660    0.0000 C   0  0
   46.6940  -18.9540    0.0000 C   0  0
   31.6910  -19.3660    0.0000 C   0  0
   28.1180  -18.9540    0.0000 C   0  0
   43.8370  -18.9540    0.0000 C   0  0
   47.4090  -19.3660    0.0000 C   0  0
   32.4050  -18.9540    0.0000 C   0  0
   27.4040  -19.3660    0.0000 C   0  0
   43.1220  -19.3660    0.0000 C   0  0
   48.1230  -18.9540    0.0000 C   0  0
   33.1200  -19.3660    0.0000 C   0  0
   26.6890  -18.9540    0.0000 C   0  0
   48.8380  -19.3660    0.0000 C   0  0
   42.4080  -18.9540    0.0000 C   0  0
   33.8340  -18.9540    0.0000 C   0  0
   25.9750  -19.3660    0.0000 C   0  0
   49.5520  -18.9540    0.0000 C   0  0
   41.6930  -19.3660    0.0000 C   0  0
   34.5480  -19.3660    0.0000 C   0  0
   25.2600  -18.9540    0.0000 C   0  0
   50.2670  -19.3660    0.0000 C   0  0
   40.9790  -18.9540    0.0000 C   0  0
   35.2630  -18.9540    0.0000 C   0  0
   24.5460  -19.3660    0.0000 C   0  0
   50.9810  -18.9540    0.0000 C   0  0
   40.2640  -19.3660    0.0000 C   0  0
   40.2640  -24.3160    0.0000 C   0  0
   40.2640  -25.1410    0.0000 C   0  0
   39.5500  -23.9040    0.0000 C   0  0
   40.9790  -25.5540    0.0000 C   0  0
   39.5500  -23.0790    0.0000 C   0  0
   40.9790  -26.3790    0.0000 C   0  0
   38.8350  -22.6660    0.0000 C   0  0
   35.9770  -19.3660    0.0000 C   0  0
   37.4060  -19.3660    0.0000 C   0  0  2  0  0  0
   23.8310  -18.9540    0.0000 C   0  0
   51.6960  -19.3660    0.0000 C   0  0
   39.5500  -18.9540    0.0000 C   0  0
   41.6930  -26.7910    0.0000 C   0  0
   38.8350  -21.8410    0.0000 C   0  0
   38.1210  -18.9540    0.0000 C   0  0
   39.5500  -26.3790    0.0000 C   0  0
   39.5500  -25.5540    0.0000 C   0  0
   40.2640  -26.7910    0.0000 C   0  0
   37.4060  -20.1910    0.0000 C   0  0
   38.8350  -25.1410    0.0000 C   0  0
   40.2640  -27.6160    0.0000 C   0  0
   41.6930  -27.6160    0.0000 C   0  0
   38.8350  -24.3160    0.0000 C   0  0
   40.9790  -28.0290    0.0000 C   0  0
   38.1210  -21.4290    0.0000 C   0  0
   38.1210  -23.9040    0.0000 C   0  0
   38.1210  -23.0790    0.0000 C   0  0
  1 46  1  0
  1 47  1  0
  2 50  1  0
  2 53  1  0
  3 57  1  0
  3 63  1  0
  4 46  2  0
  5 50  2  0
  6 63  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 26  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 46  1  0
 36 48  1  0
 37 49  1  0
 38 50  1  0
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 51  1  0
 45 52  1  0
 47 53  1  6
 47 57  1  0
 51 60  1  0
 52 63  1  0
 54 55  1  0
 54 56  1  0
 55 58  1  0
 56 59  1  0
 58 61  1  0
 59 62  1  0
 60 62  2  0
 61 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(18:0/18:0/20:1(11Z))[iso3]
LMGL03010388

> <Source_Id>
HMDB05396
LMGL03010388

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13268

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   31.7270  -15.7460    0.0000 O   0  0
   33.8700  -16.1580    0.0000 O   0  0
   33.1560  -17.3960    0.0000 O   0  0
   31.0130  -16.9830    0.0000 O   0  0
   34.5850  -14.9200    0.0000 O   0  0
   32.4410  -18.6330    0.0000 O   0  0
   25.2970  -16.1580    0.0000 C   0  0
   24.5820  -15.7460    0.0000 C   0  0
   40.3010  -15.7460    0.0000 C   0  0
   41.0150  -16.1580    0.0000 C   0  0
   26.0110  -15.7460    0.0000 C   0  0
   23.8680  -16.1580    0.0000 C   0  0
   39.5860  -16.1580    0.0000 C   0  0
   41.7300  -15.7460    0.0000 C   0  0
   26.7260  -16.1580    0.0000 C   0  0
   23.1530  -15.7460    0.0000 C   0  0
   38.8720  -15.7460    0.0000 C   0  0
   42.4440  -16.1580    0.0000 C   0  0
   27.4400  -15.7460    0.0000 C   0  0
   22.4390  -16.1580    0.0000 C   0  0
   43.1590  -15.7460    0.0000 C   0  0
   38.1570  -16.1580    0.0000 C   0  0
   28.1550  -16.1580    0.0000 C   0  0
   21.7240  -15.7460    0.0000 C   0  0
   43.8730  -16.1580    0.0000 C   0  0
   37.4430  -15.7460    0.0000 C   0  0
   28.8690  -15.7460    0.0000 C   0  0
   21.0100  -16.1580    0.0000 C   0  0
   44.5880  -15.7460    0.0000 C   0  0
   36.7280  -16.1580    0.0000 C   0  0
   29.5840  -16.1580    0.0000 C   0  0
   20.2960  -15.7460    0.0000 C   0  0
   45.3020  -16.1580    0.0000 C   0  0
   36.0140  -15.7460    0.0000 C   0  0
   30.2980  -15.7460    0.0000 C   0  0
   19.5810  -16.1580    0.0000 C   0  0
   46.0160  -15.7460    0.0000 C   0  0
   35.2990  -16.1580    0.0000 C   0  0
   31.0130  -16.1580    0.0000 C   0  0
   18.8670  -15.7460    0.0000 C   0  0
   46.7310  -16.1580    0.0000 C   0  0
   32.4410  -16.1580    0.0000 C   0  0  2  0  0  0
   34.5850  -15.7460    0.0000 C   0  0
   33.1560  -15.7460    0.0000 C   0  0
   32.4410  -16.9830    0.0000 C   0  0
   34.5850  -20.6960    0.0000 C   0  0
   34.5850  -19.8700    0.0000 C   0  0
   35.2990  -21.1080    0.0000 C   0  0
   33.8700  -19.4580    0.0000 C   0  0
   35.2990  -21.9330    0.0000 C   0  0
   33.8700  -18.6330    0.0000 C   0  0
   36.0140  -22.3460    0.0000 C   0  0
   33.1560  -18.2200    0.0000 C   0  0
   36.0140  -23.1700    0.0000 C   0  0
   35.2990  -23.5830    0.0000 C   0  0
   34.5850  -23.1700    0.0000 C   0  0
   32.4410  -21.9330    0.0000 C   0  0
   33.8700  -23.5830    0.0000 C   0  0
   33.1560  -22.3460    0.0000 C   0  0
   32.4410  -21.1080    0.0000 C   0  0
   33.1560  -23.1700    0.0000 C   0  0
   31.7270  -20.6960    0.0000 C   0  0
   31.7270  -19.8700    0.0000 C   0  0
  1 39  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 53  1  0
  4 39  2  0
  5 43  2  0
  6 53  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 21  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 43  1  0
 42 44  1  6
 42 45  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  0
 58 61  2  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(18:0/18:0/18:2(9Z,12Z))[iso3]
LMGL03010220

> <Source_Id>
HMDB05397
LMGL03010220

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13269

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   33.5340  -16.1830    0.0000 O   0  0
   35.6770  -16.5950    0.0000 O   0  0
   32.8190  -17.4200    0.0000 O   0  0
   36.3920  -15.3580    0.0000 O   0  0
   34.9630  -17.8320    0.0000 O   0  0
   34.2480  -19.0700    0.0000 O   0  0
   27.1040  -16.5950    0.0000 C   0  0
   26.3890  -16.1830    0.0000 C   0  0
   42.8220  -16.5950    0.0000 C   0  0
   42.1070  -16.1830    0.0000 C   0  0
   27.8180  -16.1830    0.0000 C   0  0
   25.6740  -16.5950    0.0000 C   0  0
   43.5360  -16.1830    0.0000 C   0  0
   41.3930  -16.5950    0.0000 C   0  0
   28.5320  -16.5950    0.0000 C   0  0
   24.9600  -16.1830    0.0000 C   0  0
   44.2510  -16.5950    0.0000 C   0  0
   40.6780  -16.1830    0.0000 C   0  0
   29.2470  -16.1830    0.0000 C   0  0
   24.2460  -16.5950    0.0000 C   0  0
   44.9650  -16.1830    0.0000 C   0  0
   39.9640  -16.5950    0.0000 C   0  0
   29.9610  -16.5950    0.0000 C   0  0
   23.5310  -16.1830    0.0000 C   0  0
   45.6800  -16.5950    0.0000 C   0  0
   39.2500  -16.1830    0.0000 C   0  0
   30.6760  -16.1830    0.0000 C   0  0
   22.8170  -16.5950    0.0000 C   0  0
   46.3940  -16.1830    0.0000 C   0  0
   38.5350  -16.5950    0.0000 C   0  0
   22.1020  -16.1830    0.0000 C   0  0
   31.3900  -16.5950    0.0000 C   0  0
   47.1090  -16.5950    0.0000 C   0  0
   37.8200  -16.1830    0.0000 C   0  0
   21.3880  -16.5950    0.0000 C   0  0
   47.8230  -16.1830    0.0000 C   0  0
   32.1050  -16.1830    0.0000 C   0  0
   37.1060  -16.5950    0.0000 C   0  0
   20.6730  -16.1830    0.0000 C   0  0
   48.5380  -16.5950    0.0000 C   0  0
   32.8190  -16.5950    0.0000 C   0  0
   36.3920  -16.1830    0.0000 C   0  0
   34.2480  -16.5950    0.0000 C   0  0  2  0  0  0
   34.9630  -16.1830    0.0000 C   0  0
   34.2480  -17.4200    0.0000 C   0  0
   34.9630  -18.6580    0.0000 C   0  0
   35.6770  -19.0700    0.0000 C   0  0
   35.6770  -19.8950    0.0000 C   0  0
   36.3920  -20.3080    0.0000 C   0  0
   36.3920  -21.1320    0.0000 C   0  0
   33.5340  -22.7820    0.0000 C   0  0
   32.8190  -22.3700    0.0000 C   0  0
   35.6770  -21.5450    0.0000 C   0  0
   34.2480  -22.3700    0.0000 C   0  0
   32.1050  -22.7820    0.0000 C   0  0
   34.9630  -21.1320    0.0000 C   0  0
   34.9630  -22.7820    0.0000 C   0  0
   31.3900  -22.3700    0.0000 C   0  0
   34.2480  -21.5450    0.0000 C   0  0
   31.3900  -21.5450    0.0000 C   0  0
   32.1050  -21.1320    0.0000 C   0  0
   33.5340  -21.1320    0.0000 C   0  0
   33.5340  -20.3080    0.0000 C   0  0
   32.1050  -20.3080    0.0000 C   0  0
   32.8190  -19.8950    0.0000 C   0  0
  1 41  1  0
  1 43  1  0
  2 42  1  0
  2 44  1  0
  3 41  2  0
  4 42  2  0
  5 45  1  0
  5 46  1  0
  6 46  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 32  1  0
 28 31  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 37  1  0
 33 36  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 43 44  1  6
 43 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 53  2  0
 51 52  1  0
 51 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 58 60  2  0
 59 62  2  0
 60 61  1  0
 61 64  1  0
 62 63  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010557

> <Source_Id>
HMDB05398
LMGL03010557

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13270

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   14.6890   -2.5420    0.0000 O   0  0
   12.5460   -2.1300    0.0000 O   0  0
   14.6890   -0.8920    0.0000 O   0  0
   15.4040   -1.3050    0.0000 O   0  0
   11.8310   -3.3680    0.0000 O   0  0
   13.9750    0.3450    0.0000 O   0  0
   21.8340   -2.5420    0.0000 C   0  0
   22.5480   -2.1300    0.0000 C   0  0
    5.4010   -2.1300    0.0000 C   0  0
    4.6860   -2.5420    0.0000 C   0  0
   21.1190   -2.1300    0.0000 C   0  0
   23.2630   -2.5420    0.0000 C   0  0
    6.1150   -2.5420    0.0000 C   0  0
    3.9720   -2.1300    0.0000 C   0  0
   20.4050   -2.5420    0.0000 C   0  0
   23.9770   -2.1300    0.0000 C   0  0
    6.8300   -2.1300    0.0000 C   0  0
    3.2580   -2.5420    0.0000 C   0  0
   19.6900   -2.1300    0.0000 C   0  0
   24.6920   -2.5420    0.0000 C   0  0
    7.5440   -2.5420    0.0000 C   0  0
    2.5430   -2.1300    0.0000 C   0  0
   17.5470    4.8820    0.0000 C   0  0
   18.2620    5.2950    0.0000 C   0  0
   17.5470    4.0580    0.0000 C   0  0
   18.2620    6.1200    0.0000 C   0  0
   18.9760   -2.5420    0.0000 C   0  0
   25.4060   -2.1300    0.0000 C   0  0
    8.2590   -2.1300    0.0000 C   0  0
    1.8290   -2.5420    0.0000 C   0  0
   16.8320    3.6450    0.0000 C   0  0
   18.9760    6.5320    0.0000 C   0  0
   18.2620   -2.1300    0.0000 C   0  0
   16.8320    2.8200    0.0000 C   0  0
   18.9760    7.3580    0.0000 C   0  0
   26.1210   -2.5420    0.0000 C   0  0
    8.9730   -2.5420    0.0000 C   0  0
    1.1140   -2.1300    0.0000 C   0  0
   16.1180    2.4080    0.0000 C   0  0
   19.6900    7.7700    0.0000 C   0  0
   17.5470   -2.5420    0.0000 C   0  0
   26.8350   -2.1300    0.0000 C   0  0
    9.6880   -2.1300    0.0000 C   0  0
    0.4000   -2.5420    0.0000 C   0  0
   16.1180    1.5820    0.0000 C   0  0
   19.6900    8.5950    0.0000 C   0  0
   16.8320   -2.1300    0.0000 C   0  0
   27.5500   -2.5420    0.0000 C   0  0
   -0.3150   -2.1300    0.0000 C   0  0
   10.4020   -2.5420    0.0000 C   0  0
   15.4040    1.1700    0.0000 C   0  0
   20.4050    9.0080    0.0000 C   0  0
   16.1180   -2.5420    0.0000 C   0  0
   28.2640   -2.1300    0.0000 C   0  0
   -1.0290   -2.5420    0.0000 C   0  0
   11.1170   -2.1300    0.0000 C   0  0
   15.4040    0.3450    0.0000 C   0  0
   20.4050    9.8320    0.0000 C   0  0
   13.9750   -2.1300    0.0000 C   0  0  1  0  0  0
   15.4040   -2.1300    0.0000 C   0  0
   28.9780   -2.5420    0.0000 C   0  0
   -1.7440   -2.1300    0.0000 C   0  0
   11.8310   -2.5420    0.0000 C   0  0
   21.1190   10.2450    0.0000 C   0  0
   14.6890   -0.0680    0.0000 C   0  0
   13.2600   -2.5420    0.0000 C   0  0
   13.9750   -1.3050    0.0000 C   0  0
  1 59  1  0
  1 60  1  0
  2 63  1  0
  2 66  1  0
  3 65  1  0
  3 67  1  0
  4 60  2  0
  5 63  2  0
  6 65  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 34  1  0
 32 35  1  0
 33 41  1  0
 34 39  1  0
 35 40  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 50  1  0
 44 49  1  0
 45 51  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  0
 49 55  1  0
 50 56  1  0
 51 57  1  0
 52 58  1  0
 53 60  1  0
 54 61  1  0
 55 62  1  0
 56 63  1  0
 57 65  1  0
 58 64  1  0
 59 66  1  1
 59 67  1  0
M  END
> <Synonyms>
TG(18:0/20:0/20:0)[iso3]
LMGL03010589

> <Source_Id>
HMDB05399
LMGL03010589

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/20:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13271

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   36.6900  -17.8050    0.0000 O   0  0
   38.8330  -18.2180    0.0000 O   0  0
   38.1190  -19.4550    0.0000 O   0  0
   35.9750  -19.0420    0.0000 O   0  0
   39.5480  -16.9800    0.0000 O   0  0
   37.4040  -20.6920    0.0000 O   0  0
   29.5450  -17.8050    0.0000 C   0  0
   28.8300  -18.2180    0.0000 C   0  0
   30.2600  -18.2180    0.0000 C   0  0
   28.1160  -17.8050    0.0000 C   0  0
   30.9740  -17.8050    0.0000 C   0  0
   27.4020  -18.2180    0.0000 C   0  0
   31.6880  -18.2180    0.0000 C   0  0
   26.6870  -17.8050    0.0000 C   0  0
   45.2630  -17.8050    0.0000 C   0  0
   45.9780  -18.2180    0.0000 C   0  0
   44.5490  -18.2180    0.0000 C   0  0
   46.6920  -17.8050    0.0000 C   0  0
   32.4030  -17.8050    0.0000 C   0  0
   25.9730  -18.2180    0.0000 C   0  0
   43.8340  -17.8050    0.0000 C   0  0
   47.4070  -18.2180    0.0000 C   0  0
   48.1210  -17.8050    0.0000 C   0  0
   43.1200  -18.2180    0.0000 C   0  0
   33.1170  -18.2180    0.0000 C   0  0
   25.2580  -17.8050    0.0000 C   0  0
   48.8360  -18.2180    0.0000 C   0  0
   42.4060  -17.8050    0.0000 C   0  0
   33.8320  -17.8050    0.0000 C   0  0
   24.5440  -18.2180    0.0000 C   0  0
   49.5500  -17.8050    0.0000 C   0  0
   41.6910  -18.2180    0.0000 C   0  0
   34.5460  -18.2180    0.0000 C   0  0
   23.8290  -17.8050    0.0000 C   0  0
   50.2650  -18.2180    0.0000 C   0  0
   40.9760  -17.8050    0.0000 C   0  0
   35.2610  -17.8050    0.0000 C   0  0
   23.1150  -18.2180    0.0000 C   0  0
   50.9790  -17.8050    0.0000 C   0  0
   40.2620  -18.2180    0.0000 C   0  0
   40.2620  -23.1680    0.0000 C   0  0
   40.2620  -23.9920    0.0000 C   0  0
   39.5480  -22.7550    0.0000 C   0  0
   40.9760  -24.4050    0.0000 C   0  0
   39.5480  -21.9300    0.0000 C   0  0
   40.9760  -25.2300    0.0000 C   0  0
   35.9750  -18.2180    0.0000 C   0  0
   22.4000  -17.8050    0.0000 C   0  0
   38.8330  -21.5180    0.0000 C   0  0
   37.4040  -18.2180    0.0000 C   0  0  2  0  0  0
   51.6940  -18.2180    0.0000 C   0  0
   39.5480  -17.8050    0.0000 C   0  0
   41.6910  -25.6420    0.0000 C   0  0
   38.1190  -17.8050    0.0000 C   0  0
   38.8330  -20.6920    0.0000 C   0  0
   39.5480  -25.2300    0.0000 C   0  0
   37.4040  -19.0420    0.0000 C   0  0
   39.5480  -24.4050    0.0000 C   0  0
   40.2620  -25.6420    0.0000 C   0  0
   38.8330  -23.9920    0.0000 C   0  0
   40.2620  -26.4680    0.0000 C   0  0
   41.6910  -26.4680    0.0000 C   0  0
   38.8330  -23.1680    0.0000 C   0  0
   38.1190  -20.2800    0.0000 C   0  0
   40.9760  -26.8800    0.0000 C   0  0
   38.1190  -22.7550    0.0000 C   0  0
   38.1190  -21.9300    0.0000 C   0  0
  1 47  1  0
 50  1  1  6
  2 52  1  0
  2 54  1  0
  3 57  1  0
  3 64  1  0
  4 47  2  0
  5 52  2  0
  6 64  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 24  1  0
 22 23  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 47  1  0
 38 48  1  0
 39 51  1  0
 40 52  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 49  1  0
 46 53  1  0
 49 55  1  0
 50 54  1  0
 50 57  1  0
 53 62  1  0
 55 64  1  0
 56 58  1  0
 56 59  1  0
 58 60  1  0
 59 61  1  0
 60 63  1  0
 61 65  1  0
 62 65  2  0
 63 66  1  0
 66 67  1  0
M  END
> <Synonyms>
TG(18:0/20:0/20:1(11Z))[iso6]
LMGL03010655

> <Source_Id>
HMDB05400
LMGL03010655

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/20:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13272

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   35.1210  -16.2000    0.0000 O   0  0
   37.2640  -16.6120    0.0000 O   0  0
   34.4070  -17.4370    0.0000 O   0  0
   37.9790  -15.3750    0.0000 O   0  0
   36.5500  -17.8500    0.0000 O   0  0
   35.8360  -19.0870    0.0000 O   0  0
   27.9760  -16.2000    0.0000 C   0  0
   27.2620  -16.6120    0.0000 C   0  0
   28.6910  -16.6120    0.0000 C   0  0
   26.5470  -16.2000    0.0000 C   0  0
   29.4050  -16.2000    0.0000 C   0  0
   25.8330  -16.6120    0.0000 C   0  0
   30.1200  -16.6120    0.0000 C   0  0
   25.1180  -16.2000    0.0000 C   0  0
   44.4090  -16.6120    0.0000 C   0  0
   43.6950  -16.2000    0.0000 C   0  0
   45.1240  -16.2000    0.0000 C   0  0
   42.9800  -16.6120    0.0000 C   0  0
   30.8340  -16.2000    0.0000 C   0  0
   24.4040  -16.6120    0.0000 C   0  0
   45.8380  -16.6120    0.0000 C   0  0
   42.2660  -16.2000    0.0000 C   0  0
   46.5530  -16.2000    0.0000 C   0  0
   41.5510  -16.6120    0.0000 C   0  0
   31.5490  -16.6120    0.0000 C   0  0
   23.6900  -16.2000    0.0000 C   0  0
   47.2670  -16.6120    0.0000 C   0  0
   40.8370  -16.2000    0.0000 C   0  0
   22.9750  -16.6120    0.0000 C   0  0
   32.2630  -16.2000    0.0000 C   0  0
   47.9820  -16.2000    0.0000 C   0  0
   40.1220  -16.6120    0.0000 C   0  0
   22.2610  -16.2000    0.0000 C   0  0
   32.9780  -16.6120    0.0000 C   0  0
   48.6960  -16.6120    0.0000 C   0  0
   39.4080  -16.2000    0.0000 C   0  0
   21.5460  -16.6120    0.0000 C   0  0
   33.6920  -16.2000    0.0000 C   0  0
   49.4100  -16.2000    0.0000 C   0  0
   38.6930  -16.6120    0.0000 C   0  0
   20.8320  -16.2000    0.0000 C   0  0
   34.4070  -16.6120    0.0000 C   0  0
   50.1250  -16.6120    0.0000 C   0  0
   37.9790  -16.2000    0.0000 C   0  0
   35.8360  -16.6120    0.0000 C   0  0  2  0  0  0
   36.5500  -16.2000    0.0000 C   0  0
   35.8360  -17.4370    0.0000 C   0  0
   36.5500  -18.6750    0.0000 C   0  0
   37.2640  -19.0870    0.0000 C   0  0
   37.2640  -19.9120    0.0000 C   0  0
   37.9790  -20.3250    0.0000 C   0  0
   37.9790  -21.1500    0.0000 C   0  0
   37.2640  -21.5620    0.0000 C   0  0
   35.1210  -22.8000    0.0000 C   0  0
   34.4070  -22.3870    0.0000 C   0  0
   35.8360  -22.3870    0.0000 C   0  0
   33.6920  -22.8000    0.0000 C   0  0
   36.5500  -21.1500    0.0000 C   0  0
   36.5500  -22.8000    0.0000 C   0  0
   32.9780  -22.3870    0.0000 C   0  0
   35.8360  -21.5620    0.0000 C   0  0
   32.9780  -21.5620    0.0000 C   0  0
   33.6920  -21.1500    0.0000 C   0  0
   35.1210  -21.1500    0.0000 C   0  0
   35.1210  -20.3250    0.0000 C   0  0
   33.6920  -20.3250    0.0000 C   0  0
   34.4070  -19.9120    0.0000 C   0  0
  1 42  1  0
 45  1  1  6
  2 44  1  0
  2 46  1  0
  3 42  2  0
  4 44  2  0
  5 47  1  0
  5 48  1  0
  6 48  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 30  1  0
 26 29  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 45 46  1  0
 45 47  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 58  1  0
 54 55  1  0
 54 56  1  0
 55 57  1  0
 56 59  1  0
 57 60  1  0
 58 61  1  0
 60 62  2  0
 61 64  2  0
 62 63  1  0
 63 66  1  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010874

> <Source_Id>
HMDB05401
LMGL03010874

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13273

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   40.0020  -17.5450    0.0000 O   0  0
   42.8600  -17.5450    0.0000 O   0  0
   41.4310  -18.3700    0.0000 O   0  0
   39.2880  -16.3070    0.0000 O   0  0
   43.5740  -16.3070    0.0000 O   0  0
   40.0020  -18.3700    0.0000 O   0  0
   32.1430  -17.1320    0.0000 C   0  0
   32.8570  -17.5450    0.0000 C   0  0
   31.4280  -17.5450    0.0000 C   0  0
   33.5720  -17.1320    0.0000 C   0  0
   30.7140  -17.1320    0.0000 C   0  0
   34.2860  -17.5450    0.0000 C   0  0
   30.0000  -17.5450    0.0000 C   0  0
   35.0010  -17.1320    0.0000 C   0  0
   50.0050  -17.5450    0.0000 C   0  0
   49.2900  -17.1320    0.0000 C   0  0
   50.7190  -17.1320    0.0000 C   0  0
   48.5760  -17.5450    0.0000 C   0  0
   29.2850  -17.1320    0.0000 C   0  0
   35.7150  -17.5450    0.0000 C   0  0
   51.4340  -17.5450    0.0000 C   0  0
   47.8610  -17.1320    0.0000 C   0  0
   52.1480  -17.1320    0.0000 C   0  0
   47.1470  -17.5450    0.0000 C   0  0
   28.5700  -17.5450    0.0000 C   0  0
   36.4300  -17.1320    0.0000 C   0  0
   52.8620  -17.5450    0.0000 C   0  0
   46.4320  -17.1320    0.0000 C   0  0
   27.8560  -17.1320    0.0000 C   0  0
   37.1440  -17.5450    0.0000 C   0  0
   53.5770  -17.1320    0.0000 C   0  0
   45.7180  -17.5450    0.0000 C   0  0
   27.1420  -17.5450    0.0000 C   0  0
   37.8590  -17.1320    0.0000 C   0  0
   54.2920  -17.5450    0.0000 C   0  0
   45.0030  -17.1320    0.0000 C   0  0
   26.4270  -17.1320    0.0000 C   0  0
   38.5730  -17.5450    0.0000 C   0  0
   55.0060  -17.1320    0.0000 C   0  0
   44.2890  -17.5450    0.0000 C   0  0
   25.7130  -17.5450    0.0000 C   0  0
   55.7200  -17.5450    0.0000 C   0  0
   39.2880  -17.1320    0.0000 C   0  0
   43.5740  -17.1320    0.0000 C   0  0
   41.4310  -17.5450    0.0000 C   0  0  1  0  0  0
   39.2880  -21.2570    0.0000 C   0  0
   39.2880  -22.0820    0.0000 C   0  0
   40.0020  -20.8450    0.0000 C   0  0
   40.7160  -17.1320    0.0000 C   0  0
   38.5730  -22.4950    0.0000 C   0  0
   40.0020  -20.0200    0.0000 C   0  0
   42.1460  -17.1320    0.0000 C   0  0
   37.8590  -21.2570    0.0000 C   0  0
   38.5730  -20.8450    0.0000 C   0  0
   37.8590  -22.0820    0.0000 C   0  0
   38.5730  -20.0200    0.0000 C   0  0
   40.7160  -19.6070    0.0000 C   0  0
   38.5730  -23.3200    0.0000 C   0  0
   37.1440  -22.4950    0.0000 C   0  0
   39.2880  -19.6070    0.0000 C   0  0
   40.7160  -18.7820    0.0000 C   0  0
   37.8590  -23.7320    0.0000 C   0  0
   37.1440  -23.3200    0.0000 C   0  0
   39.2880  -18.7820    0.0000 C   0  0
   38.5730  -18.3700    0.0000 C   0  0
  1 43  1  0
  1 49  1  0
  2 44  1  0
  2 52  1  0
  3 45  1  0
  3 61  1  0
  4 43  2  0
  5 44  2  0
  6 61  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 43  1  0
 39 42  1  0
 40 44  1  0
 45 49  1  1
 45 52  1  0
 46 47  1  0
 46 48  1  0
 47 50  1  0
 48 51  1  0
 50 58  1  0
 51 57  1  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 59  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 60 64  1  0
 62 63  2  0
 64 65  1  0
M  END
> <Synonyms>
TG(18:0/18:1(9Z)/20:0)[iso6]
LMGL03010382

> <Source_Id>
HMDB05402
LMGL03010382

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:1(9Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13274

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   14.6640   -4.1460    0.0000 O   0  0
   16.0930   -3.3220    0.0000 O   0  0
   17.5220   -4.1460    0.0000 O   0  0
   13.9500   -5.3840    0.0000 O   0  0
   17.5220   -3.3220    0.0000 O   0  0
   18.2370   -5.3840    0.0000 O   0  0
    7.5200   -4.1460    0.0000 C   0  0
    8.2340   -4.5590    0.0000 C   0  0
    6.8050   -4.5590    0.0000 C   0  0
    8.9490   -4.1460    0.0000 C   0  0
    6.0910   -4.1460    0.0000 C   0  0
    9.6630   -4.5590    0.0000 C   0  0
    5.3760   -4.5590    0.0000 C   0  0
   10.3780   -4.1460    0.0000 C   0  0
    4.6620   -4.1460    0.0000 C   0  0
   11.0920   -4.5590    0.0000 C   0  0
    3.9470   -4.5590    0.0000 C   0  0
   11.8060   -4.1460    0.0000 C   0  0
    3.2330   -4.1460    0.0000 C   0  0
   12.5210   -4.5590    0.0000 C   0  0
    2.5180   -4.5590    0.0000 C   0  0
   13.2350   -4.1460    0.0000 C   0  0
    1.8040   -4.1460    0.0000 C   0  0
   18.2370   -0.4340    0.0000 C   0  0
   13.9500   -4.5590    0.0000 C   0  0
   18.2370    0.3910    0.0000 C   0  0
   17.5220   -0.8460    0.0000 C   0  0
   21.0950   -4.5590    0.0000 C   0  0
   21.8090   -4.1460    0.0000 C   0  0
   18.9510    0.8040    0.0000 C   0  0
   20.3800   -4.1460    0.0000 C   0  0
   19.6660   -0.4340    0.0000 C   0  0
   18.9510   -0.8460    0.0000 C   0  0
   21.0950   -5.3840    0.0000 C   0  0
   21.8090   -5.7960    0.0000 C   0  0
   17.5220   -1.6720    0.0000 C   0  0
   22.5240   -4.5590    0.0000 C   0  0
   19.6660    0.3910    0.0000 C   0  0
   18.9510   -1.6720    0.0000 C   0  0
   20.3800   -5.7960    0.0000 C   0  0
   22.5240   -5.3840    0.0000 C   0  0
   19.6660   -4.5590    0.0000 C   0  0
   18.9510    1.6280    0.0000 C   0  0
   16.0930   -4.1460    0.0000 C   0  0  2  0  0  0
   23.2380   -4.1460    0.0000 C   0  0
   20.3800    0.8040    0.0000 C   0  0
   18.2370   -2.0840    0.0000 C   0  0
   19.6660   -5.3840    0.0000 C   0  0
   23.2380   -5.7960    0.0000 C   0  0
   15.3790   -4.5590    0.0000 C   0  0
   16.8080   -2.0840    0.0000 C   0  0
   18.9510   -4.1460    0.0000 C   0  0
   16.8080   -4.5590    0.0000 C   0  0
   19.6660    2.0410    0.0000 C   0  0
   20.3800    1.6280    0.0000 C   0  0
   18.2370   -2.9090    0.0000 C   0  0
   23.9520   -4.5590    0.0000 C   0  0
   18.9510   -5.7960    0.0000 C   0  0
   23.9520   -5.3840    0.0000 C   0  0
   16.8080   -2.9090    0.0000 C   0  0
   18.2370   -4.5590    0.0000 C   0  0
   18.9510   -3.3220    0.0000 C   0  0
   18.9510   -6.6220    0.0000 C   0  0
  1 25  1  0
  1 50  1  0
  2 44  1  0
  2 60  1  0
  3 53  1  0
  3 61  1  0
  4 25  2  0
  5 60  2  0
  6 61  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 25  1  0
 24 26  1  0
 24 27  1  0
 26 30  1  0
 27 36  1  0
 28 29  1  0
 28 31  1  0
 29 37  1  0
 30 43  1  0
 31 42  1  0
 32 33  1  0
 32 38  1  0
 33 39  1  0
 34 35  1  0
 34 40  1  0
 35 41  1  0
 36 51  1  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 42 52  1  0
 43 54  1  0
 44 50  1  1
 44 53  1  0
 45 57  1  0
 46 55  1  0
 47 56  1  0
 48 58  1  0
 49 59  1  0
 51 60  1  0
 52 61  1  0
 54 55  2  0
 56 62  1  0
 57 59  2  0
 58 63  1  0
M  END
> <Synonyms>
TG(18:0/18:1(9Z)/18:1(9Z))[iso3]
LMGL03010217

> <Source_Id>
HMDB05403
LMGL03010217

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:1(9Z)/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13275

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   13.2780   -3.8480    0.0000 O   0  0
   14.7060   -3.0230    0.0000 O   0  0
   16.1350   -3.8480    0.0000 O   0  0
   12.5630   -5.0860    0.0000 O   0  0
   16.8500   -5.0860    0.0000 O   0  0
   16.1350   -3.0230    0.0000 O   0  0
    6.1330   -3.8480    0.0000 C   0  0
    6.8470   -4.2610    0.0000 C   0  0
    5.4180   -4.2610    0.0000 C   0  0
    7.5620   -3.8480    0.0000 C   0  0
    4.7040   -3.8480    0.0000 C   0  0
    8.2760   -4.2610    0.0000 C   0  0
    3.9890   -4.2610    0.0000 C   0  0
    8.9910   -3.8480    0.0000 C   0  0
    3.2750   -3.8480    0.0000 C   0  0
    9.7050   -4.2610    0.0000 C   0  0
    2.5600   -4.2610    0.0000 C   0  0
   10.4200   -3.8480    0.0000 C   0  0
    1.8460   -3.8480    0.0000 C   0  0
   11.1340   -4.2610    0.0000 C   0  0
    1.1320   -4.2610    0.0000 C   0  0
   11.8480   -3.8480    0.0000 C   0  0
   20.4220   -3.8480    0.0000 C   0  0
   21.1370   -4.2610    0.0000 C   0  0
   19.7080   -4.2610    0.0000 C   0  0
   21.8510   -3.8480    0.0000 C   0  0
   18.9930   -3.8480    0.0000 C   0  0
   22.5660   -4.2610    0.0000 C   0  0
   18.2790   -4.2610    0.0000 C   0  0
    0.4170   -3.8480    0.0000 C   0  0
   23.2800   -3.8480    0.0000 C   0  0
   12.5630   -4.2610    0.0000 C   0  0
   16.8500   -0.1360    0.0000 C   0  0
   21.8510   -5.4980    0.0000 C   0  0
   16.8500    0.6890    0.0000 C   0  0
   16.1350   -0.5480    0.0000 C   0  0
   21.1370   -5.0860    0.0000 C   0  0
   17.5640   -3.8480    0.0000 C   0  0
   22.5660   -5.0860    0.0000 C   0  0
   17.5640    1.1020    0.0000 C   0  0
   20.4220   -5.4980    0.0000 C   0  0
   18.2790   -0.1360    0.0000 C   0  0
   17.5640   -0.5480    0.0000 C   0  0
   16.1350   -1.3730    0.0000 C   0  0
   23.2800   -5.4980    0.0000 C   0  0
   14.7060   -3.8480    0.0000 C   0  0  2  0  0  0
   18.2790    0.6890    0.0000 C   0  0
   17.5640   -1.3730    0.0000 C   0  0
   23.9950   -4.2610    0.0000 C   0  0
   13.9920   -4.2610    0.0000 C   0  0
   19.7080   -5.0860    0.0000 C   0  0
   17.5640    1.9270    0.0000 C   0  0
   15.4210   -1.7860    0.0000 C   0  0
   18.9930    1.1020    0.0000 C   0  0
   16.8500   -1.7860    0.0000 C   0  0
   23.9950   -5.0860    0.0000 C   0  0
   15.4210   -4.2610    0.0000 C   0  0
   16.8500   -4.2610    0.0000 C   0  0
   18.9930   -5.4980    0.0000 C   0  0
   18.2790    2.3390    0.0000 C   0  0
   18.9930    1.9270    0.0000 C   0  0
   16.8500   -2.6110    0.0000 C   0  0
   15.4210   -2.6110    0.0000 C   0  0
   18.2790   -5.0860    0.0000 C   0  0
   17.5640   -3.0230    0.0000 C   0  0
  1 32  1  0
  1 50  1  0
  2 46  1  0
  2 63  1  0
  3 57  1  0
  3 58  1  0
  4 32  2  0
  5 58  2  0
  6 63  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 30  1  0
 22 32  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  0
 29 38  1  0
 31 49  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 34 39  1  0
 35 40  1  0
 36 44  1  0
 37 41  1  0
 38 58  1  0
 39 45  1  0
 40 52  1  0
 41 51  1  0
 42 43  1  0
 42 47  1  0
 43 48  1  0
 44 53  1  0
 45 56  1  0
 46 50  1  1
 46 57  1  0
 47 54  1  0
 48 55  1  0
 49 56  2  0
 51 59  1  0
 52 60  1  0
 53 63  1  0
 54 61  1  0
 55 62  1  0
 59 64  1  0
 60 61  2  0
 62 65  1  0
M  END
> <Synonyms>
TG(18:0/18:1(9Z)/20:1(11Z))[iso6]
LMGL03010434

> <Source_Id>
HMDB05404
LMGL03010434

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:1(9Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13276

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   12.1340   -4.0100    0.0000 O   0  0
   13.5630   -3.1850    0.0000 O   0  0
   11.4190   -5.2480    0.0000 O   0  0
   14.9920   -4.0100    0.0000 O   0  0
   14.9920   -3.1850    0.0000 O   0  0
   15.7060   -5.2480    0.0000 O   0  0
    4.9890   -4.0100    0.0000 C   0  0
    5.7030   -4.4230    0.0000 C   0  0
    4.2740   -4.4230    0.0000 C   0  0
    6.4180   -4.0100    0.0000 C   0  0
    3.5600   -4.0100    0.0000 C   0  0
    7.1320   -4.4230    0.0000 C   0  0
    2.8460   -4.4230    0.0000 C   0  0
    7.8470   -4.0100    0.0000 C   0  0
    2.1310   -4.0100    0.0000 C   0  0
    8.5610   -4.4230    0.0000 C   0  0
    1.4170   -4.4230    0.0000 C   0  0
    9.2760   -4.0100    0.0000 C   0  0
    0.7020   -4.0100    0.0000 C   0  0
    9.9900   -4.4230    0.0000 C   0  0
   -0.0120   -4.4230    0.0000 C   0  0
   10.7050   -4.0100    0.0000 C   0  0
   -0.7270   -4.0100    0.0000 C   0  0
   15.7060   -0.2980    0.0000 C   0  0
   15.7060    0.5270    0.0000 C   0  0
   11.4190   -4.4230    0.0000 C   0  0
   14.9920   -0.7100    0.0000 C   0  0
   16.4200    0.9400    0.0000 C   0  0
   17.1350   -0.2980    0.0000 C   0  0
   16.4200   -0.7100    0.0000 C   0  0
   14.9920   -1.5350    0.0000 C   0  0
   17.1350    0.5270    0.0000 C   0  0
   16.4200   -1.5350    0.0000 C   0  0
   16.4200    1.7650    0.0000 C   0  0
   13.5630   -4.0100    0.0000 C   0  0  2  0  0  0
   17.8490    0.9400    0.0000 C   0  0
   15.7060   -1.9480    0.0000 C   0  0
   14.2770   -1.9480    0.0000 C   0  0
   18.5640   -4.4230    0.0000 C   0  0
   12.8480   -4.4230    0.0000 C   0  0
   17.8490   -4.0100    0.0000 C   0  0
   19.2780   -4.0100    0.0000 C   0  0
   17.1350   -4.4230    0.0000 C   0  0
   17.1350    2.1770    0.0000 C   0  0
   17.8490    1.7650    0.0000 C   0  0
   19.9930   -4.4230    0.0000 C   0  0
   15.7060   -2.7730    0.0000 C   0  0
   14.2770   -4.4230    0.0000 C   0  0
   16.4200   -4.0100    0.0000 C   0  0
   14.2770   -2.7730    0.0000 C   0  0
   20.7070   -4.0100    0.0000 C   0  0
   15.7060   -4.4230    0.0000 C   0  0
   16.4200   -3.1850    0.0000 C   0  0
   21.4220   -4.4230    0.0000 C   0  0
   21.4220   -5.2480    0.0000 C   0  0
   20.7070   -5.6600    0.0000 C   0  0
   18.5640   -6.8980    0.0000 C   0  0
   19.2780   -6.4850    0.0000 C   0  0
   20.7070   -6.4850    0.0000 C   0  0
   17.8490   -6.4850    0.0000 C   0  0
   19.9930   -6.8980    0.0000 C   0  0
   17.1350   -6.8980    0.0000 C   0  0
   16.4200   -6.4850    0.0000 C   0  0
  1 26  1  0
  1 40  1  0
  2 35  1  0
  2 50  1  0
  3 26  2  0
  4 48  1  0
  4 52  1  0
  5 50  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 26  1  0
 24 25  1  0
 24 27  1  0
 25 28  1  0
 27 31  1  0
 28 34  1  0
 29 30  1  0
 29 32  1  0
 30 33  1  0
 31 38  1  0
 32 36  1  0
 33 37  1  0
 34 44  1  0
 35 40  1  0
 35 48  1  1
 36 45  1  0
 37 47  1  0
 38 50  1  0
 39 41  1  0
 39 42  1  0
 41 43  1  0
 42 46  1  0
 43 49  1  0
 44 45  2  0
 46 51  1  0
 47 53  1  0
 49 52  1  0
 51 54  1  0
 54 55  2  0
 55 56  1  0
 56 59  1  0
 57 58  1  0
 57 60  1  0
 58 61  1  0
 59 61  2  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(18:0/18:1(9Z)/18:2(9Z,12Z))[iso6]
LMGL03010252

> <Source_Id>
HMDB05405
LMGL03010252

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:1(9Z)/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13277

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   15.6420   -3.8240    0.0000 O   0  0
   17.7850   -3.4110    0.0000 O   0  0
   14.9270   -2.5860    0.0000 O   0  0
   17.7850   -5.0610    0.0000 O   0  0
   18.5000   -4.6490    0.0000 O   0  0
   17.0710   -6.2990    0.0000 O   0  0
    8.4970   -3.8240    0.0000 C   0  0
    9.2120   -3.4110    0.0000 C   0  0
    7.7830   -3.4110    0.0000 C   0  0
    9.9260   -3.8240    0.0000 C   0  0
    7.0680   -3.8240    0.0000 C   0  0
   10.6400   -3.4110    0.0000 C   0  0
    6.3540   -3.4110    0.0000 C   0  0
   11.3550   -3.8240    0.0000 C   0  0
    5.6390   -3.8240    0.0000 C   0  0
   12.0700   -3.4110    0.0000 C   0  0
    4.9250   -3.4110    0.0000 C   0  0
   12.7840   -3.8240    0.0000 C   0  0
    4.2100   -3.8240    0.0000 C   0  0
   13.4980   -3.4110    0.0000 C   0  0
    3.4960   -3.4110    0.0000 C   0  0
   14.2130   -3.8240    0.0000 C   0  0
    2.7810   -3.8240    0.0000 C   0  0
   21.3580   -3.8240    0.0000 C   0  0
   22.0720   -3.4110    0.0000 C   0  0
   14.9270   -3.4110    0.0000 C   0  0
   20.6430   -3.4110    0.0000 C   0  0
   21.3580   -4.6490    0.0000 C   0  0
   22.0720   -5.0610    0.0000 C   0  0
   22.7860   -3.8240    0.0000 C   0  0
   22.7860   -4.6490    0.0000 C   0  0
   20.6430   -5.0610    0.0000 C   0  0
   19.9290   -3.8240    0.0000 C   0  0
   23.5010   -3.4110    0.0000 C   0  0
   23.5010   -5.0610    0.0000 C   0  0
   19.9290   -4.6490    0.0000 C   0  0
   19.2140   -3.4110    0.0000 C   0  0
   17.0710   -3.8240    0.0000 C   0  0  2  0  0  0
   16.3560   -3.4110    0.0000 C   0  0
   24.2160   -3.8240    0.0000 C   0  0
   24.2160   -4.6490    0.0000 C   0  0
   19.2140   -5.0610    0.0000 C   0  0
   18.5000   -3.8240    0.0000 C   0  0
   17.0710   -4.6490    0.0000 C   0  0
   19.2140   -5.8860    0.0000 C   0  0
   17.7850   -5.8860    0.0000 C   0  0
   18.5000   -6.2990    0.0000 C   0  0
   18.5000   -7.1240    0.0000 C   0  0
   19.2140   -7.5360    0.0000 C   0  0
   19.2140   -8.3610    0.0000 C   0  0
   16.3560  -10.0110    0.0000 C   0  0
   15.6420   -9.5990    0.0000 C   0  0
   17.0710   -9.5990    0.0000 C   0  0
   14.9270  -10.0110    0.0000 C   0  0
   18.5000   -8.7740    0.0000 C   0  0
   17.7850   -8.3610    0.0000 C   0  0
   17.7850  -10.0110    0.0000 C   0  0
   14.2130   -9.5990    0.0000 C   0  0
   14.2130   -8.7740    0.0000 C   0  0
   17.0710   -8.7740    0.0000 C   0  0
   14.9270   -8.3610    0.0000 C   0  0
   16.3560   -8.3610    0.0000 C   0  0
   16.3560   -7.5360    0.0000 C   0  0
   14.9270   -7.5360    0.0000 C   0  0
   15.6420   -7.1240    0.0000 C   0  0
  1 26  1  0
  1 39  1  0
 38  2  1  1
  2 43  1  0
  3 26  2  0
  4 44  1  0
  4 46  1  0
  5 43  2  0
  6 46  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 26  1  0
 24 25  1  0
 24 27  1  0
 25 30  1  0
 27 33  1  0
 28 29  1  0
 28 32  1  0
 29 31  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 39  1  0
 38 44  1  0
 40 41  2  0
 42 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 55  2  0
 51 52  1  0
 51 53  1  0
 52 54  1  0
 53 57  1  0
 54 58  1  0
 55 56  1  0
 56 60  1  0
 58 59  2  0
 59 61  1  0
 60 62  2  0
 61 64  1  0
 62 63  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010615

> <Source_Id>
HMDB05406
LMGL03010615

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13278

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   13.8290   -3.9800    0.0000 O   0  0
   15.2580   -3.1550    0.0000 O   0  0
   16.6870   -3.9800    0.0000 O   0  0
   13.1140   -5.2180    0.0000 O   0  0
   16.6870   -3.1550    0.0000 O   0  0
   17.4010   -5.2180    0.0000 O   0  0
    6.6840   -3.9800    0.0000 C   0  0
    7.3990   -4.3920    0.0000 C   0  0
    5.9700   -4.3920    0.0000 C   0  0
    8.1130   -3.9800    0.0000 C   0  0
    5.2550   -3.9800    0.0000 C   0  0
    8.8280   -4.3920    0.0000 C   0  0
    4.5410   -4.3920    0.0000 C   0  0
    9.5420   -3.9800    0.0000 C   0  0
    3.8260   -3.9800    0.0000 C   0  0
   10.2560   -4.3920    0.0000 C   0  0
    3.1120   -4.3920    0.0000 C   0  0
   10.9710   -3.9800    0.0000 C   0  0
    2.3970   -3.9800    0.0000 C   0  0
   11.6850   -4.3920    0.0000 C   0  0
    1.6830   -4.3920    0.0000 C   0  0
   12.4000   -3.9800    0.0000 C   0  0
   17.4010    0.5580    0.0000 C   0  0
   18.1160    0.9700    0.0000 C   0  0
   17.4010   -0.2680    0.0000 C   0  0
   20.9740   -3.9800    0.0000 C   0  0
   21.6880   -4.3920    0.0000 C   0  0
   20.2590   -4.3920    0.0000 C   0  0
   18.1160    1.7950    0.0000 C   0  0
   16.6870   -0.6800    0.0000 C   0  0
   22.4020   -3.9800    0.0000 C   0  0
   19.5450   -3.9800    0.0000 C   0  0
   18.8300    2.2080    0.0000 C   0  0
   23.1170   -4.3920    0.0000 C   0  0
   16.6870   -1.5050    0.0000 C   0  0
   18.8300   -4.3920    0.0000 C   0  0
    0.9680   -3.9800    0.0000 C   0  0
   18.8300    3.0320    0.0000 C   0  0
   13.1140   -4.3920    0.0000 C   0  0
   23.8310   -3.9800    0.0000 C   0  0
   15.9720   -1.9180    0.0000 C   0  0
   19.5450    0.9700    0.0000 C   0  0
   18.1160   -3.9800    0.0000 C   0  0
   22.4020   -5.6300    0.0000 C   0  0
   15.2580   -3.9800    0.0000 C   0  0  2  0  0  0
   18.8300    0.5580    0.0000 C   0  0
   21.6880   -5.2180    0.0000 C   0  0
   19.5450    1.7950    0.0000 C   0  0
   23.1170   -5.2180    0.0000 C   0  0
   18.8300   -0.2680    0.0000 C   0  0
   20.9740   -5.6300    0.0000 C   0  0
   14.5430   -4.3920    0.0000 C   0  0
   20.2590    2.2080    0.0000 C   0  0
   23.8310   -5.6300    0.0000 C   0  0
   19.5450    3.4450    0.0000 C   0  0
   24.5460   -4.3920    0.0000 C   0  0
   15.9720   -4.3920    0.0000 C   0  0
   18.1160   -0.6800    0.0000 C   0  0
   20.2590   -5.2180    0.0000 C   0  0
   15.9720   -2.7420    0.0000 C   0  0
   20.2590    3.0320    0.0000 C   0  0
   24.5460   -5.2180    0.0000 C   0  0
   17.4010   -4.3920    0.0000 C   0  0
   18.1160   -1.5050    0.0000 C   0  0
   19.5450   -5.6300    0.0000 C   0  0
   17.4010   -1.9180    0.0000 C   0  0
   18.8300   -5.2180    0.0000 C   0  0
  1 39  1  0
  1 52  1  0
  2 45  1  0
  2 60  1  0
  3 57  1  0
  3 63  1  0
  4 39  2  0
  5 60  2  0
  6 63  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 37  1  0
 22 39  1  0
 23 24  1  0
 23 25  1  0
 24 29  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 35  1  0
 31 34  1  0
 32 36  1  0
 33 38  1  0
 34 40  1  0
 35 41  1  0
 36 43  1  0
 38 55  1  0
 40 56  1  0
 41 60  1  0
 42 46  1  0
 42 48  1  0
 43 63  1  0
 44 47  1  0
 44 49  1  0
 45 52  1  1
 45 57  1  0
 46 50  1  0
 47 51  1  0
 48 53  1  0
 49 54  1  0
 50 58  1  0
 51 59  1  0
 53 61  1  0
 54 62  1  0
 55 61  2  0
 56 62  2  0
 58 64  1  0
 59 65  1  0
 64 66  1  0
 65 67  1  0
M  END
> <Synonyms>
TG(18:0/20:1(11Z)/20:1(11Z))[iso3]
LMGL03010719

> <Source_Id>
HMDB05407
LMGL03010719

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/20:1(11Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13279

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   14.4090   -1.8490    0.0000 O   0  0
   16.5520   -1.4370    0.0000 O   0  0
   13.6950   -0.6120    0.0000 O   0  0
   16.5520   -3.0870    0.0000 O   0  0
   17.2670   -2.6740    0.0000 O   0  0
   15.8380   -4.3240    0.0000 O   0  0
    7.2640   -1.8490    0.0000 C   0  0
    7.9790   -1.4370    0.0000 C   0  0
    6.5500   -1.4370    0.0000 C   0  0
    8.6930   -1.8490    0.0000 C   0  0
    5.8350   -1.8490    0.0000 C   0  0
    9.4080   -1.4370    0.0000 C   0  0
    5.1210   -1.4370    0.0000 C   0  0
   10.1220   -1.8490    0.0000 C   0  0
    4.4060   -1.8490    0.0000 C   0  0
   10.8370   -1.4370    0.0000 C   0  0
    3.6920   -1.4370    0.0000 C   0  0
   11.5510   -1.8490    0.0000 C   0  0
    2.9780   -1.8490    0.0000 C   0  0
   12.2660   -1.4370    0.0000 C   0  0
    2.2630   -1.4370    0.0000 C   0  0
   12.9800   -1.8490    0.0000 C   0  0
   20.8390   -1.4370    0.0000 C   0  0
   21.5540   -1.8490    0.0000 C   0  0
   20.1250   -1.8490    0.0000 C   0  0
   22.2680   -1.4370    0.0000 C   0  0
   19.4100   -1.4370    0.0000 C   0  0
   22.9830   -1.8490    0.0000 C   0  0
   18.6960   -1.8490    0.0000 C   0  0
    1.5490   -1.8490    0.0000 C   0  0
   23.6970   -1.4370    0.0000 C   0  0
   13.6950   -1.4370    0.0000 C   0  0
   22.2680   -3.0870    0.0000 C   0  0
   17.9810   -1.4370    0.0000 C   0  0
   21.5540   -2.6740    0.0000 C   0  0
   22.9830   -2.6740    0.0000 C   0  0
   20.8390   -3.0870    0.0000 C   0  0
   23.6970   -3.0870    0.0000 C   0  0
   24.4120   -1.8490    0.0000 C   0  0
   20.1250   -2.6740    0.0000 C   0  0
   15.8380   -1.8490    0.0000 C   0  0  2  0  0  0
   24.4120   -2.6740    0.0000 C   0  0
   15.1240   -1.4370    0.0000 C   0  0
   17.2670   -1.8490    0.0000 C   0  0
   19.4100   -3.0870    0.0000 C   0  0
   15.8380   -2.6740    0.0000 C   0  0
   18.6960   -2.6740    0.0000 C   0  0
   16.5520   -3.9120    0.0000 C   0  0
   17.2670   -4.3240    0.0000 C   0  0
   17.2670   -5.1490    0.0000 C   0  0
   17.9810   -5.5620    0.0000 C   0  0
   17.9810   -6.3870    0.0000 C   0  0
   15.1240   -8.0370    0.0000 C   0  0
   14.4090   -7.6240    0.0000 C   0  0
   17.2670   -6.7990    0.0000 C   0  0
   15.8380   -7.6240    0.0000 C   0  0
   13.6950   -8.0370    0.0000 C   0  0
   16.5520   -6.3870    0.0000 C   0  0
   16.5520   -8.0370    0.0000 C   0  0
   12.9800   -7.6240    0.0000 C   0  0
   15.8380   -6.7990    0.0000 C   0  0
   12.9800   -6.7990    0.0000 C   0  0
   13.6950   -6.3870    0.0000 C   0  0
   15.1240   -6.3870    0.0000 C   0  0
   15.1240   -5.5620    0.0000 C   0  0
   13.6950   -5.5620    0.0000 C   0  0
   14.4090   -5.1490    0.0000 C   0  0
  1 32  1  0
  1 43  1  0
  2 41  1  0
  2 44  1  0
  3 32  2  0
  4 46  1  0
  4 48  1  0
  5 44  2  0
  6 48  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 30  1  0
 22 32  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  0
 29 34  1  0
 31 39  1  0
 33 35  1  0
 33 36  1  0
 34 44  1  0
 35 37  1  0
 36 38  1  0
 37 40  1  0
 38 42  1  0
 39 42  2  0
 40 45  1  0
 41 43  1  1
 41 46  1  0
 45 47  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 55  2  0
 53 54  1  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
 58 61  1  0
 60 62  2  0
 61 64  2  0
 62 63  1  0
 63 66  1  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010943

> <Source_Id>
HMDB05408
LMGL03010943

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13280

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   40.9950  -18.2980    0.0000 O   0  0
   43.8520  -18.2980    0.0000 O   0  0
   42.4240  -19.1230    0.0000 O   0  0
   40.2800  -17.0600    0.0000 O   0  0
   44.5670  -17.0600    0.0000 O   0  0
   40.9950  -19.1230    0.0000 O   0  0
   33.1350  -17.8860    0.0000 C   0  0
   33.8500  -18.2980    0.0000 C   0  0
   32.4210  -18.2980    0.0000 C   0  0
   34.5640  -17.8860    0.0000 C   0  0
   31.7060  -17.8860    0.0000 C   0  0
   35.2790  -18.2980    0.0000 C   0  0
   30.9920  -18.2980    0.0000 C   0  0
   35.9930  -17.8860    0.0000 C   0  0
   50.9970  -18.2980    0.0000 C   0  0
   50.2830  -17.8860    0.0000 C   0  0
   51.7120  -17.8860    0.0000 C   0  0
   49.5680  -18.2980    0.0000 C   0  0
   30.2780  -17.8860    0.0000 C   0  0
   36.7080  -18.2980    0.0000 C   0  0
   52.4260  -18.2980    0.0000 C   0  0
   48.8540  -17.8860    0.0000 C   0  0
   53.1410  -17.8860    0.0000 C   0  0
   48.1390  -18.2980    0.0000 C   0  0
   29.5630  -18.2980    0.0000 C   0  0
   37.4220  -17.8860    0.0000 C   0  0
   53.8550  -18.2980    0.0000 C   0  0
   47.4250  -17.8860    0.0000 C   0  0
   28.8490  -17.8860    0.0000 C   0  0
   38.1370  -18.2980    0.0000 C   0  0
   54.5700  -17.8860    0.0000 C   0  0
   46.7100  -18.2980    0.0000 C   0  0
   28.1340  -18.2980    0.0000 C   0  0
   38.8510  -17.8860    0.0000 C   0  0
   55.2840  -18.2980    0.0000 C   0  0
   45.9960  -17.8860    0.0000 C   0  0
   27.4200  -17.8860    0.0000 C   0  0
   39.5660  -18.2980    0.0000 C   0  0
   55.9980  -17.8860    0.0000 C   0  0
   45.2810  -18.2980    0.0000 C   0  0
   26.7050  -18.2980    0.0000 C   0  0
   56.7130  -18.2980    0.0000 C   0  0
   40.2800  -17.8860    0.0000 C   0  0
   44.5670  -17.8860    0.0000 C   0  0
   42.4240  -18.2980    0.0000 C   0  0  1  0  0  0
   41.7090  -17.8860    0.0000 C   0  0
   43.1380  -17.8860    0.0000 C   0  0
   40.9950  -21.5980    0.0000 C   0  0
   40.2800  -22.0100    0.0000 C   0  0
   40.9950  -20.7730    0.0000 C   0  0
   40.2800  -22.8360    0.0000 C   0  0
   41.7090  -20.3600    0.0000 C   0  0
   39.5660  -23.2480    0.0000 C   0  0
   41.7090  -19.5360    0.0000 C   0  0
   39.5660  -24.0730    0.0000 C   0  0
   38.8510  -24.4860    0.0000 C   0  0
   38.1370  -24.0730    0.0000 C   0  0
   38.1370  -23.2480    0.0000 C   0  0
   37.4220  -22.8360    0.0000 C   0  0
   38.1370  -20.7730    0.0000 C   0  0
   38.1370  -21.5980    0.0000 C   0  0
   38.8510  -20.3600    0.0000 C   0  0
   37.4220  -22.0100    0.0000 C   0  0
   38.8510  -19.5360    0.0000 C   0  0
   39.5660  -19.1230    0.0000 C   0  0
  1 43  1  0
  1 46  1  0
  2 44  1  0
  2 47  1  0
  3 45  1  0
  3 54  1  0
  4 43  2  0
  5 44  2  0
  6 54  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 25  1  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 43  1  0
 39 42  1  0
 40 44  1  0
 45 46  1  1
 45 47  1  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 63  2  0
 60 61  1  0
 60 62  1  0
 61 63  1  0
 62 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(18:0/18:2(9Z,12Z)/20:0)[iso6]
LMGL03010427

> <Source_Id>
HMDB05409
LMGL03010427

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:2(9Z,12Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13281

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   17.2570   -4.5710    0.0000 O   0  0
   20.1150   -4.5710    0.0000 O   0  0
   18.6860   -3.7460    0.0000 O   0  0
   16.5420   -5.8090    0.0000 O   0  0
   20.8290   -5.8090    0.0000 O   0  0
   20.1150   -3.7460    0.0000 O   0  0
   10.1120   -4.5710    0.0000 C   0  0
   10.8270   -4.9840    0.0000 C   0  0
    9.3980   -4.9840    0.0000 C   0  0
   11.5410   -4.5710    0.0000 C   0  0
    8.6830   -4.5710    0.0000 C   0  0
   12.2560   -4.9840    0.0000 C   0  0
    7.9690   -4.9840    0.0000 C   0  0
   12.9700   -4.5710    0.0000 C   0  0
    7.2540   -4.5710    0.0000 C   0  0
   13.6850   -4.9840    0.0000 C   0  0
    6.5400   -4.9840    0.0000 C   0  0
   14.3990   -4.5710    0.0000 C   0  0
    5.8250   -4.5710    0.0000 C   0  0
   15.1140   -4.9840    0.0000 C   0  0
    5.1110   -4.9840    0.0000 C   0  0
   15.8280   -4.5710    0.0000 C   0  0
   24.4020   -4.5710    0.0000 C   0  0
   25.1160   -4.9840    0.0000 C   0  0
   23.6870   -4.9840    0.0000 C   0  0
   25.8310   -4.5710    0.0000 C   0  0
   22.9730   -4.5710    0.0000 C   0  0
   26.5450   -4.9840    0.0000 C   0  0
   22.2580   -4.9840    0.0000 C   0  0
    4.3960   -4.5710    0.0000 C   0  0
   27.2600   -4.5710    0.0000 C   0  0
   16.5420   -4.9840    0.0000 C   0  0
   25.8310   -6.2210    0.0000 C   0  0
   25.1160   -5.8090    0.0000 C   0  0
   21.5440   -4.5710    0.0000 C   0  0
   26.5450   -5.8090    0.0000 C   0  0
   24.4020   -6.2210    0.0000 C   0  0
   27.2600   -6.2210    0.0000 C   0  0
   18.6860   -4.5710    0.0000 C   0  0  2  0  0  0
   27.9740   -4.9840    0.0000 C   0  0
   23.6870   -5.8090    0.0000 C   0  0
   20.8290   -0.8590    0.0000 C   0  0
   20.1150   -1.2710    0.0000 C   0  0
   17.9710   -4.9840    0.0000 C   0  0
   27.9740   -5.8090    0.0000 C   0  0
   20.8290   -0.0340    0.0000 C   0  0
   20.1150   -2.0960    0.0000 C   0  0
   19.4000   -4.9840    0.0000 C   0  0
   20.8290   -4.9840    0.0000 C   0  0
   21.5440    0.3790    0.0000 C   0  0
   19.4000   -2.5090    0.0000 C   0  0
   22.9730   -6.2210    0.0000 C   0  0
   19.4000   -3.3340    0.0000 C   0  0
   21.5440    1.2040    0.0000 C   0  0
   22.2580   -5.8090    0.0000 C   0  0
   22.2580    1.6160    0.0000 C   0  0
   22.9730    1.2040    0.0000 C   0  0
   22.9730    0.3790    0.0000 C   0  0
   23.6870   -0.0340    0.0000 C   0  0
   22.9730   -2.0960    0.0000 C   0  0
   22.9730   -1.2710    0.0000 C   0  0
   22.2580   -2.5090    0.0000 C   0  0
   23.6870   -0.8590    0.0000 C   0  0
   22.2580   -3.3340    0.0000 C   0  0
   21.5440   -3.7460    0.0000 C   0  0
  1 32  1  0
  1 44  1  0
  2 48  1  0
  2 49  1  0
  3 39  1  0
  3 53  1  0
  4 32  2  0
  5 49  2  0
  6 53  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 30  1  0
 22 32  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  0
 29 35  1  0
 31 40  1  0
 33 34  1  0
 33 36  1  0
 34 37  1  0
 35 49  1  0
 36 38  1  0
 37 41  1  0
 38 45  1  0
 39 44  1  0
 39 48  1  1
 40 45  2  0
 41 52  1  0
 42 43  1  0
 42 46  1  0
 43 47  1  0
 46 50  1  0
 47 51  1  0
 50 54  1  0
 51 53  1  0
 52 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 63  2  0
 60 61  1  0
 60 62  1  0
 61 63  1  0
 62 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(18:0/18:2(9Z,12Z)/20:1(11Z))[iso6]
LMGL03010483

> <Source_Id>
HMDB05410
LMGL03010483

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:2(9Z,12Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13282

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   16.4770   -4.7400    0.0000 O   0  0
   17.9060   -3.9150    0.0000 O   0  0
   15.7620   -5.9780    0.0000 O   0  0
   19.3350   -4.7400    0.0000 O   0  0
   19.3350   -3.9150    0.0000 O   0  0
   20.0490   -5.9780    0.0000 O   0  0
    9.3320   -4.7400    0.0000 C   0  0
   10.0470   -5.1530    0.0000 C   0  0
    8.6180   -5.1530    0.0000 C   0  0
   10.7610   -4.7400    0.0000 C   0  0
    7.9030   -4.7400    0.0000 C   0  0
   11.4760   -5.1530    0.0000 C   0  0
    7.1890   -5.1530    0.0000 C   0  0
   12.1900   -4.7400    0.0000 C   0  0
    6.4740   -4.7400    0.0000 C   0  0
   12.9050   -5.1530    0.0000 C   0  0
    5.7600   -5.1530    0.0000 C   0  0
   13.6190   -4.7400    0.0000 C   0  0
    5.0450   -4.7400    0.0000 C   0  0
   14.3340   -5.1530    0.0000 C   0  0
    4.3310   -5.1530    0.0000 C   0  0
   15.0480   -4.7400    0.0000 C   0  0
    3.6160   -4.7400    0.0000 C   0  0
   15.7620   -5.1530    0.0000 C   0  0
   20.0490   -1.0280    0.0000 C   0  0
   19.3350   -1.4400    0.0000 C   0  0
   20.0490   -0.2030    0.0000 C   0  0
   22.9070   -5.1530    0.0000 C   0  0
   17.9060   -4.7400    0.0000 C   0  0  2  0  0  0
   19.3350   -2.2650    0.0000 C   0  0
   22.1930   -4.7400    0.0000 C   0  0
   23.6220   -4.7400    0.0000 C   0  0
   17.1910   -5.1530    0.0000 C   0  0
   21.4780   -5.1530    0.0000 C   0  0
   20.7640    0.2100    0.0000 C   0  0
   18.6200   -2.6780    0.0000 C   0  0
   24.3360   -5.1530    0.0000 C   0  0
   18.6200   -5.1530    0.0000 C   0  0
   20.7640   -4.7400    0.0000 C   0  0
   20.7640    1.0350    0.0000 C   0  0
   25.0510   -4.7400    0.0000 C   0  0
   18.6200   -3.5030    0.0000 C   0  0
   20.0490   -5.1530    0.0000 C   0  0
   21.4780    1.4470    0.0000 C   0  0
   25.7650   -5.1530    0.0000 C   0  0
   22.1930    1.0350    0.0000 C   0  0
   25.7650   -5.9780    0.0000 C   0  0
   22.1930    0.2100    0.0000 C   0  0
   25.0510   -6.3900    0.0000 C   0  0
   22.1930   -2.2650    0.0000 C   0  0
   22.9070   -0.2030    0.0000 C   0  0
   22.9070   -7.6280    0.0000 C   0  0
   22.1930   -1.4400    0.0000 C   0  0
   23.6220   -7.2150    0.0000 C   0  0
   25.0510   -7.2150    0.0000 C   0  0
   21.4780   -2.6780    0.0000 C   0  0
   22.1930   -7.2150    0.0000 C   0  0
   22.9070   -1.0280    0.0000 C   0  0
   24.3360   -7.6280    0.0000 C   0  0
   21.4780   -3.5030    0.0000 C   0  0
   21.4780   -7.6280    0.0000 C   0  0
   20.7640   -3.9150    0.0000 C   0  0
   20.7640   -7.2150    0.0000 C   0  0
  1 24  1  0
  1 33  1  0
  2 29  1  0
  2 42  1  0
  3 24  2  0
  4 38  1  0
  4 43  1  0
  5 42  2  0
  6 43  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 30  1  0
 27 35  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 29 38  1  1
 30 36  1  0
 31 34  1  0
 32 37  1  0
 34 39  1  0
 35 40  1  0
 36 42  1  0
 37 41  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 48 51  1  0
 49 55  1  0
 50 53  1  0
 50 56  1  0
 51 58  2  0
 52 54  1  0
 52 57  1  0
 53 58  1  0
 54 59  1  0
 55 59  2  0
 56 60  1  0
 57 61  1  0
 60 62  1  0
 61 63  1  0
M  END
> <Synonyms>
TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
LMGL03010287

> <Source_Id>
HMDB05411
LMGL03010287

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13283

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   16.9040   -1.7320    0.0000 O   0  0
   19.0480   -1.3200    0.0000 O   0  0
   16.1900   -0.4950    0.0000 O   0  0
   19.0480   -2.9700    0.0000 O   0  0
   19.7620   -2.5570    0.0000 O   0  0
   18.3330   -4.2070    0.0000 O   0  0
    9.7590   -1.7320    0.0000 C   0  0
   10.4740   -1.3200    0.0000 C   0  0
    9.0450   -1.3200    0.0000 C   0  0
   11.1880   -1.7320    0.0000 C   0  0
    8.3300   -1.7320    0.0000 C   0  0
   11.9030   -1.3200    0.0000 C   0  0
    7.6160   -1.3200    0.0000 C   0  0
   12.6170   -1.7320    0.0000 C   0  0
    6.9020   -1.7320    0.0000 C   0  0
   13.3320   -1.3200    0.0000 C   0  0
    6.1870   -1.3200    0.0000 C   0  0
   14.0460   -1.7320    0.0000 C   0  0
    5.4720   -1.7320    0.0000 C   0  0
   14.7610   -1.3200    0.0000 C   0  0
    4.7580   -1.3200    0.0000 C   0  0
   15.4750   -1.7320    0.0000 C   0  0
    4.0440   -1.7320    0.0000 C   0  0
   16.1900   -1.3200    0.0000 C   0  0
   22.6200   -1.7320    0.0000 C   0  0
   21.9050   -1.3200    0.0000 C   0  0
   23.3340   -1.3200    0.0000 C   0  0
   21.1910   -1.7320    0.0000 C   0  0
   24.0490   -1.7320    0.0000 C   0  0
   17.6180   -1.3200    0.0000 C   0  0
   18.3330   -1.7320    0.0000 C   0  0  2  0  0  0
   20.4760   -1.3200    0.0000 C   0  0
   24.7630   -1.3200    0.0000 C   0  0
   18.3330   -2.5570    0.0000 C   0  0
   19.7620   -1.7320    0.0000 C   0  0
   25.4780   -1.7320    0.0000 C   0  0
   25.4780   -2.5570    0.0000 C   0  0
   24.7630   -2.9700    0.0000 C   0  0
   19.0480   -3.7950    0.0000 C   0  0
   19.7620   -4.2070    0.0000 C   0  0
   22.6200   -4.2070    0.0000 C   0  0
   19.7620   -5.0320    0.0000 C   0  0
   24.7630   -3.7950    0.0000 C   0  0
   23.3340   -3.7950    0.0000 C   0  0
   21.9050   -3.7950    0.0000 C   0  0
   24.0490   -4.2070    0.0000 C   0  0
   20.4760   -5.4450    0.0000 C   0  0
   21.1910   -4.2070    0.0000 C   0  0
   20.4760   -3.7950    0.0000 C   0  0
   20.4760   -6.2700    0.0000 C   0  0
   17.6180   -7.9200    0.0000 C   0  0
   16.9040   -7.5070    0.0000 C   0  0
   18.3330   -7.5070    0.0000 C   0  0
   16.1900   -7.9200    0.0000 C   0  0
   19.7620   -6.6820    0.0000 C   0  0
   19.0480   -7.9200    0.0000 C   0  0
   15.4750   -7.5070    0.0000 C   0  0
   19.0480   -6.2700    0.0000 C   0  0
   15.4750   -6.6820    0.0000 C   0  0
   16.1900   -6.2700    0.0000 C   0  0
   18.3330   -6.6820    0.0000 C   0  0
   17.6180   -6.2700    0.0000 C   0  0
   17.6180   -5.4450    0.0000 C   0  0
   16.1900   -5.4450    0.0000 C   0  0
   16.9040   -5.0320    0.0000 C   0  0
  1 24  1  0
  1 30  1  0
  2 31  1  0
  2 35  1  0
  3 24  2  0
  4 34  1  0
  4 39  1  0
  5 35  2  0
  6 39  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 32  1  0
 29 33  1  0
 31 30  1  1
 31 34  1  0
 32 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 43  1  0
 39 40  1  0
 40 42  1  0
 41 44  1  0
 41 45  1  0
 42 47  1  0
 43 46  2  0
 44 46  1  0
 45 48  1  0
 47 50  1  0
 48 49  1  0
 50 55  2  0
 51 52  1  0
 51 53  1  0
 52 54  1  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 57 59  2  0
 58 61  1  0
 59 60  1  0
 60 64  1  0
 61 62  2  0
 62 63  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010676

> <Source_Id>
HMDB05412
LMGL03010676

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13284

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   40.8120  -17.6240    0.0000 O   0  0
   40.0970  -18.8620    0.0000 O   0  0
   42.2400  -16.7990    0.0000 O   0  0
   43.6700  -17.6240    0.0000 O   0  0
   43.6700  -16.7990    0.0000 O   0  0
   44.3840  -18.8620    0.0000 O   0  0
   33.6670  -17.6240    0.0000 C   0  0
   34.3810  -18.0370    0.0000 C   0  0
   32.9520  -18.0370    0.0000 C   0  0
   35.0960  -17.6240    0.0000 C   0  0
   32.2380  -17.6240    0.0000 C   0  0
   35.8100  -18.0370    0.0000 C   0  0
   31.5240  -18.0370    0.0000 C   0  0
   36.5250  -17.6240    0.0000 C   0  0
   30.8090  -17.6240    0.0000 C   0  0
   37.2390  -18.0370    0.0000 C   0  0
   30.0940  -18.0370    0.0000 C   0  0
   37.9540  -17.6240    0.0000 C   0  0
   29.3800  -17.6240    0.0000 C   0  0
   38.6680  -18.0370    0.0000 C   0  0
   28.6660  -18.0370    0.0000 C   0  0
   39.3830  -17.6240    0.0000 C   0  0
   27.9510  -17.6240    0.0000 C   0  0
   40.0970  -18.0370    0.0000 C   0  0
   41.5260  -18.0370    0.0000 C   0  0
   42.2400  -17.6240    0.0000 C   0  0  2  0  0  0
   42.9550  -18.0370    0.0000 C   0  0
   42.9550  -16.3870    0.0000 C   0  0
   42.9550  -15.5620    0.0000 C   0  0
   43.6700  -15.1490    0.0000 C   0  0
   44.3840  -18.0370    0.0000 C   0  0
   45.0980  -17.6240    0.0000 C   0  0
   43.6700  -14.3240    0.0000 C   0  0
   45.8130  -18.0370    0.0000 C   0  0
   46.5270  -17.6240    0.0000 C   0  0
   44.3840  -13.9120    0.0000 C   0  0
   38.6680  -13.0870    0.0000 C   0  0
   39.3830  -12.6740    0.0000 C   0  0
   49.3850  -15.1490    0.0000 C   0  0
   50.1000  -15.5620    0.0000 C   0  0
   38.6680  -13.9120    0.0000 C   0  0
   48.6710  -15.5620    0.0000 C   0  0
   39.3830  -11.8490    0.0000 C   0  0
   50.8140  -15.1490    0.0000 C   0  0
   47.2420  -18.0370    0.0000 C   0  0
   44.3840  -13.0870    0.0000 C   0  0
   37.9540  -14.3240    0.0000 C   0  0
   47.9560  -15.1490    0.0000 C   0  0
   40.0970  -11.4370    0.0000 C   0  0
   51.5290  -15.5620    0.0000 C   0  0
   43.6700  -12.6740    0.0000 C   0  0
   47.9560  -17.6240    0.0000 C   0  0
   47.9560  -16.7990    0.0000 C   0  0
   40.8120  -11.8490    0.0000 C   0  0
   51.5290  -16.3870    0.0000 C   0  0
   40.8120  -12.6740    0.0000 C   0  0
   43.6700  -11.8490    0.0000 C   0  0
   50.8140  -16.7990    0.0000 C   0  0
   48.6710  -16.3870    0.0000 C   0  0
   42.9550  -11.4370    0.0000 C   0  0
   42.2400  -11.8490    0.0000 C   0  0
   41.5260  -13.0870    0.0000 C   0  0
   50.8140  -17.6240    0.0000 C   0  0
   49.3850  -17.6240    0.0000 C   0  0
   42.2400  -12.6740    0.0000 C   0  0
   49.3850  -16.7990    0.0000 C   0  0
   50.1000  -18.0370    0.0000 C   0  0
  1 24  1  0
  1 25  1  0
  2 24  2  0
  3 26  1  0
  3 28  1  0
  4 27  1  0
  4 31  1  0
  5 28  2  0
  6 31  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 26 25  1  1
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 33  1  0
 31 32  1  0
 32 34  1  0
 33 36  1  0
 34 35  1  0
 35 45  1  0
 36 46  2  0
 37 38  1  0
 37 41  1  0
 38 43  1  0
 39 40  1  0
 39 42  1  0
 40 44  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 45 52  2  0
 46 51  1  0
 49 54  2  0
 50 55  2  0
 51 57  1  0
 52 53  1  0
 53 59  1  0
 54 56  1  0
 55 58  1  0
 56 62  1  0
 57 60  2  0
 58 63  1  0
 59 66  2  0
 60 61  1  0
 61 65  1  0
 62 65  2  0
 63 67  2  0
 64 66  1  0
 64 67  1  0
M  END
> <Synonyms>
TG(18:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011163

> <Source_Id>
HMDB05413
LMGL03011163

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13285

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   44.2210  -17.7170    0.0000 O   0  0
   42.7920  -16.8920    0.0000 O   0  0
   45.6500  -16.8920    0.0000 O   0  0
   45.6500  -17.7170    0.0000 O   0  0
   42.0780  -15.6540    0.0000 O   0  0
   46.3640  -15.6540    0.0000 O   0  0
   47.7940  -23.9040    0.0000 C   0  0
   48.5080  -24.3170    0.0000 C   0  0
   35.6480  -16.8920    0.0000 C   0  0
   52.7950  -16.8920    0.0000 C   0  0
   34.9330  -16.4800    0.0000 C   0  0
   53.5090  -16.4800    0.0000 C   0  0
   47.7940  -23.0800    0.0000 C   0  0
   48.5080  -25.1420    0.0000 C   0  0
   36.3620  -16.4800    0.0000 C   0  0
   52.0800  -16.4800    0.0000 C   0  0
   34.2180  -16.8920    0.0000 C   0  0
   54.2240  -16.8920    0.0000 C   0  0
   47.0790  -22.6670    0.0000 C   0  0
   49.2220  -25.5540    0.0000 C   0  0
   37.0760  -16.8920    0.0000 C   0  0
   51.3660  -16.8920    0.0000 C   0  0
   33.5040  -16.4800    0.0000 C   0  0
   54.9380  -16.4800    0.0000 C   0  0
   47.0790  -21.8420    0.0000 C   0  0
   49.2220  -26.3800    0.0000 C   0  0
   37.7910  -16.4800    0.0000 C   0  0
   50.6510  -16.4800    0.0000 C   0  0
   32.7900  -16.8920    0.0000 C   0  0
   55.6530  -16.8920    0.0000 C   0  0
   46.3640  -21.4300    0.0000 C   0  0
   49.9370  -26.7920    0.0000 C   0  0
   38.5050  -16.8920    0.0000 C   0  0
   49.9370  -16.8920    0.0000 C   0  0
   32.0750  -16.4800    0.0000 C   0  0
   56.3670  -16.4800    0.0000 C   0  0
   46.3640  -20.6040    0.0000 C   0  0
   49.9370  -27.6170    0.0000 C   0  0
   39.2200  -16.4800    0.0000 C   0  0
   49.2220  -16.4800    0.0000 C   0  0
   31.3610  -16.8920    0.0000 C   0  0
   57.0820  -16.8920    0.0000 C   0  0
   45.6500  -20.1920    0.0000 C   0  0
   50.6510  -28.0300    0.0000 C   0  0
   39.9340  -16.8920    0.0000 C   0  0
   48.5080  -16.8920    0.0000 C   0  0
   30.6460  -16.4800    0.0000 C   0  0
   57.7960  -16.4800    0.0000 C   0  0
   45.6500  -19.3670    0.0000 C   0  0
   50.6510  -28.8540    0.0000 C   0  0
   29.9320  -16.8920    0.0000 C   0  0
   58.5100  -16.8920    0.0000 C   0  0
   40.6490  -16.4800    0.0000 C   0  0
   47.7940  -16.4800    0.0000 C   0  0
   44.9360  -18.9540    0.0000 C   0  0
   51.3660  -29.2670    0.0000 C   0  0
   29.2170  -16.4800    0.0000 C   0  0
   59.2250  -16.4800    0.0000 C   0  0
   41.3630  -16.8920    0.0000 C   0  0
   47.0790  -16.8920    0.0000 C   0  0
   44.2210  -16.8920    0.0000 C   0  0
   44.9360  -18.1300    0.0000 C   0  0
   51.3660  -30.0920    0.0000 C   0  0
   28.5030  -16.8920    0.0000 C   0  0
   59.9400  -16.8920    0.0000 C   0  0
   42.0780  -16.4800    0.0000 C   0  0
   46.3640  -16.4800    0.0000 C   0  0
   43.5070  -16.4800    0.0000 C   0  0
   44.9360  -16.4800    0.0000 C   0  0
  1 61  1  0
  1 62  1  0
  2 66  1  0
  2 68  1  0
  3 67  1  0
  3 69  1  0
  4 62  2  0
  5 66  2  0
  6 67  2  0
  7  8  1  0
  7 13  1  0
  8 14  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  0
 45 53  1  0
 46 54  1  0
 47 51  1  0
 48 52  1  0
 49 55  1  0
 50 56  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  0
 54 60  1  0
 55 62  1  0
 56 63  1  0
 57 64  1  0
 58 65  1  0
 59 66  1  0
 60 67  1  0
 61 68  1  0
 61 69  1  0
M  END
> <Synonyms>
TG(20:0/20:0/20:0)
LMGL03010003

> <Source_Id>
HMDB05414
LMGL03010003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:0/20:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13286

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   39.6190  -15.6680    0.0000 O   0  0
   41.7630  -16.0810    0.0000 O   0  0
   41.0480  -17.3180    0.0000 O   0  0
   38.9050  -16.9060    0.0000 O   0  0
   42.4770  -14.8430    0.0000 O   0  0
   40.3340  -18.5560    0.0000 O   0  0
   32.4750  -15.6680    0.0000 C   0  0
   31.7600  -16.0810    0.0000 C   0  0
   48.9080  -16.0810    0.0000 C   0  0
   49.6220  -15.6680    0.0000 C   0  0
   33.1890  -16.0810    0.0000 C   0  0
   31.0460  -15.6680    0.0000 C   0  0
   48.1930  -15.6680    0.0000 C   0  0
   50.3360  -16.0810    0.0000 C   0  0
   33.9040  -15.6680    0.0000 C   0  0
   30.3310  -16.0810    0.0000 C   0  0
   47.4790  -16.0810    0.0000 C   0  0
   51.0510  -15.6680    0.0000 C   0  0
   34.6180  -16.0810    0.0000 C   0  0
   29.6170  -15.6680    0.0000 C   0  0
   46.7640  -15.6680    0.0000 C   0  0
   51.7650  -16.0810    0.0000 C   0  0
   35.3330  -15.6680    0.0000 C   0  0
   28.9020  -16.0810    0.0000 C   0  0
   52.4800  -15.6680    0.0000 C   0  0
   46.0500  -16.0810    0.0000 C   0  0
   36.0470  -16.0810    0.0000 C   0  0
   28.1880  -15.6680    0.0000 C   0  0
   53.1940  -16.0810    0.0000 C   0  0
   45.3350  -15.6680    0.0000 C   0  0
   36.7620  -15.6680    0.0000 C   0  0
   27.4730  -16.0810    0.0000 C   0  0
   53.9090  -15.6680    0.0000 C   0  0
   44.6210  -16.0810    0.0000 C   0  0
   37.4760  -16.0810    0.0000 C   0  0
   26.7590  -15.6680    0.0000 C   0  0
   54.6230  -16.0810    0.0000 C   0  0
   43.9060  -15.6680    0.0000 C   0  0
   38.1900  -15.6680    0.0000 C   0  0
   26.0440  -16.0810    0.0000 C   0  0
   55.3380  -15.6680    0.0000 C   0  0
   43.1920  -16.0810    0.0000 C   0  0
   43.1920  -21.0310    0.0000 C   0  0
   43.1920  -21.8560    0.0000 C   0  0
   42.4770  -20.6180    0.0000 C   0  0
   43.9060  -22.2680    0.0000 C   0  0
   42.4770  -19.7930    0.0000 C   0  0
   38.9050  -16.0810    0.0000 C   0  0
   43.9060  -23.0930    0.0000 C   0  0
   25.3300  -15.6680    0.0000 C   0  0
   56.0520  -16.0810    0.0000 C   0  0
   40.3340  -16.0810    0.0000 C   0  0  2  0  0  0
   41.7630  -19.3810    0.0000 C   0  0
   42.4770  -15.6680    0.0000 C   0  0
   41.0480  -15.6680    0.0000 C   0  0
   44.6210  -23.5060    0.0000 C   0  0
   41.7630  -18.5560    0.0000 C   0  0
   40.3340  -16.9060    0.0000 C   0  0
   42.4770  -23.0930    0.0000 C   0  0
   42.4770  -22.2680    0.0000 C   0  0
   43.1920  -23.5060    0.0000 C   0  0
   41.7630  -21.8560    0.0000 C   0  0
   43.1920  -24.3310    0.0000 C   0  0
   44.6210  -24.3310    0.0000 C   0  0
   41.7630  -21.0310    0.0000 C   0  0
   41.0480  -18.1430    0.0000 C   0  0
   43.9060  -24.7430    0.0000 C   0  0
   41.0480  -20.6180    0.0000 C   0  0
   41.0480  -19.7930    0.0000 C   0  0
  1 48  1  0
  1 52  1  0
  2 54  1  0
  2 55  1  0
  3 58  1  0
  3 66  1  0
  4 48  2  0
  5 54  2  0
  6 66  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 26  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 48  1  0
 40 50  1  0
 41 51  1  0
 42 54  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 49  1  0
 47 53  1  0
 49 56  1  0
 52 55  1  6
 52 58  1  0
 53 57  1  0
 56 64  1  0
 57 66  1  0
 59 60  1  0
 59 61  1  0
 60 62  1  0
 61 63  1  0
 62 65  1  0
 63 67  1  0
 64 67  2  0
 65 68  1  0
 68 69  1  0
M  END
> <Synonyms>
TG(20:0/20:0/20:1(11Z))[iso3]
LMGL03011004

> <Source_Id>
HMDB05415
LMGL03011004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:0/20:0/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13287

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   38.1990  -15.1410    0.0000 O   0  0
   40.3430  -15.5540    0.0000 O   0  0
   37.4850  -16.3790    0.0000 O   0  0
   41.0570  -14.3160    0.0000 O   0  0
   39.6280  -16.7910    0.0000 O   0  0
   38.9140  -18.0290    0.0000 O   0  0
   31.0550  -15.1410    0.0000 C   0  0
   30.3400  -15.5540    0.0000 C   0  0
   48.2020  -15.1410    0.0000 C   0  0
   47.4880  -15.5540    0.0000 C   0  0
   31.7690  -15.5540    0.0000 C   0  0
   29.6260  -15.1410    0.0000 C   0  0
   48.9160  -15.5540    0.0000 C   0  0
   46.7730  -15.1410    0.0000 C   0  0
   32.4840  -15.1410    0.0000 C   0  0
   28.9110  -15.5540    0.0000 C   0  0
   49.6310  -15.1410    0.0000 C   0  0
   46.0580  -15.5540    0.0000 C   0  0
   33.1980  -15.5540    0.0000 C   0  0
   28.1970  -15.1410    0.0000 C   0  0
   50.3450  -15.5540    0.0000 C   0  0
   45.3440  -15.1410    0.0000 C   0  0
   33.9120  -15.1410    0.0000 C   0  0
   27.4820  -15.5540    0.0000 C   0  0
   51.0600  -15.1410    0.0000 C   0  0
   44.6300  -15.5540    0.0000 C   0  0
   34.6270  -15.5540    0.0000 C   0  0
   26.7680  -15.1410    0.0000 C   0  0
   51.7740  -15.5540    0.0000 C   0  0
   43.9150  -15.1410    0.0000 C   0  0
   26.0530  -15.5540    0.0000 C   0  0
   35.3420  -15.1410    0.0000 C   0  0
   52.4890  -15.1410    0.0000 C   0  0
   43.2010  -15.5540    0.0000 C   0  0
   25.3390  -15.1410    0.0000 C   0  0
   53.2030  -15.5540    0.0000 C   0  0
   36.0560  -15.5540    0.0000 C   0  0
   42.4860  -15.1410    0.0000 C   0  0
   24.6240  -15.5540    0.0000 C   0  0
   53.9180  -15.1410    0.0000 C   0  0
   36.7700  -15.1410    0.0000 C   0  0
   41.7720  -15.5540    0.0000 C   0  0
   23.9100  -15.1410    0.0000 C   0  0
   54.6320  -15.5540    0.0000 C   0  0
   37.4850  -15.5540    0.0000 C   0  0
   41.0570  -15.1410    0.0000 C   0  0
   38.9140  -15.5540    0.0000 C   0  0  2  0  0  0
   39.6280  -15.1410    0.0000 C   0  0
   38.9140  -16.3790    0.0000 C   0  0
   39.6280  -17.6160    0.0000 C   0  0
   40.3430  -18.0290    0.0000 C   0  0
   40.3430  -18.8540    0.0000 C   0  0
   41.0570  -19.2660    0.0000 C   0  0
   41.0570  -20.0910    0.0000 C   0  0
   40.3430  -20.5040    0.0000 C   0  0
   38.1990  -21.7410    0.0000 C   0  0
   37.4850  -21.3290    0.0000 C   0  0
   39.6280  -20.0910    0.0000 C   0  0
   38.9140  -21.3290    0.0000 C   0  0
   36.7700  -21.7410    0.0000 C   0  0
   38.9140  -20.5040    0.0000 C   0  0
   39.6280  -21.7410    0.0000 C   0  0
   36.0560  -21.3290    0.0000 C   0  0
   36.0560  -20.5040    0.0000 C   0  0
   38.1990  -20.0910    0.0000 C   0  0
   36.7700  -20.0910    0.0000 C   0  0
   38.1990  -19.2660    0.0000 C   0  0
   36.7700  -19.2660    0.0000 C   0  0
   37.4850  -18.8540    0.0000 C   0  0
  1 45  1  0
  1 47  1  0
  2 46  1  0
  2 48  1  0
  3 45  2  0
  4 46  2  0
  5 49  1  0
  5 50  1  0
  6 50  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 32  1  0
 28 31  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 37  1  0
 33 36  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 47 48  1  6
 47 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 58  1  0
 56 57  1  0
 56 59  1  0
 57 60  1  0
 58 61  1  0
 59 62  1  0
 60 63  1  0
 61 65  2  0
 63 64  2  0
 64 66  1  0
 65 67  1  0
 66 68  1  0
 67 69  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011243

> <Source_Id>
HMDB05416
LMGL03011243

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13288

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   16.3750   -4.6290    0.0000 O   0  0
   17.8040   -3.8040    0.0000 O   0  0
   19.2330   -4.6290    0.0000 O   0  0
   15.6600   -5.8660    0.0000 O   0  0
   19.2330   -3.8040    0.0000 O   0  0
   19.9470   -5.8660    0.0000 O   0  0
    8.5160   -5.0410    0.0000 C   0  0
    9.2300   -4.6290    0.0000 C   0  0
    7.8010   -4.6290    0.0000 C   0  0
    9.9450   -5.0410    0.0000 C   0  0
    7.0870   -5.0410    0.0000 C   0  0
   10.6590   -4.6290    0.0000 C   0  0
    6.3720   -4.6290    0.0000 C   0  0
   11.3740   -5.0410    0.0000 C   0  0
    5.6580   -5.0410    0.0000 C   0  0
   12.0880   -4.6290    0.0000 C   0  0
    4.9430   -4.6290    0.0000 C   0  0
   12.8030   -5.0410    0.0000 C   0  0
    4.2290   -5.0410    0.0000 C   0  0
   13.5170   -4.6290    0.0000 C   0  0
    3.5140   -4.6290    0.0000 C   0  0
   14.2320   -5.0410    0.0000 C   0  0
    2.8000   -5.0410    0.0000 C   0  0
   14.9460   -4.6290    0.0000 C   0  0
   19.9470   -0.0910    0.0000 C   0  0
   20.6620    0.3210    0.0000 C   0  0
   19.9470   -0.9160    0.0000 C   0  0
   23.5200   -4.6290    0.0000 C   0  0
   24.2340   -5.0410    0.0000 C   0  0
   22.8050   -5.0410    0.0000 C   0  0
   20.6620    1.1460    0.0000 C   0  0
   19.2330   -1.3290    0.0000 C   0  0
   24.9490   -4.6290    0.0000 C   0  0
   22.0910   -4.6290    0.0000 C   0  0
   21.3760    1.5590    0.0000 C   0  0
   25.6630   -5.0410    0.0000 C   0  0
   19.2330   -2.1540    0.0000 C   0  0
    2.0860   -4.6290    0.0000 C   0  0
   21.3760   -5.0410    0.0000 C   0  0
   15.6600   -5.0410    0.0000 C   0  0
   21.3760    2.3840    0.0000 C   0  0
   26.3780   -4.6290    0.0000 C   0  0
   18.5180   -2.5660    0.0000 C   0  0
   17.8040   -4.6290    0.0000 C   0  0  2  0  0  0
   20.6620   -4.6290    0.0000 C   0  0
   22.0910    0.3210    0.0000 C   0  0
   24.9490   -6.2790    0.0000 C   0  0
   21.3760   -0.0910    0.0000 C   0  0
   24.2340   -5.8660    0.0000 C   0  0
   22.0910    1.1460    0.0000 C   0  0
   25.6630   -5.8660    0.0000 C   0  0
   17.0890   -5.0410    0.0000 C   0  0
   21.3760   -0.9160    0.0000 C   0  0
   23.5200   -6.2790    0.0000 C   0  0
   22.8050    1.5590    0.0000 C   0  0
   26.3780   -6.2790    0.0000 C   0  0
   22.0910    2.7960    0.0000 C   0  0
   18.5180   -5.0410    0.0000 C   0  0
   27.0920   -5.0410    0.0000 C   0  0
   20.6620   -1.3290    0.0000 C   0  0
   22.8050   -5.8660    0.0000 C   0  0
   18.5180   -3.3910    0.0000 C   0  0
   22.8050    2.3840    0.0000 C   0  0
   27.0920   -5.8660    0.0000 C   0  0
   19.9470   -5.0410    0.0000 C   0  0
   20.6620   -2.1540    0.0000 C   0  0
   22.0910   -6.2790    0.0000 C   0  0
   19.9470   -2.5660    0.0000 C   0  0
   21.3760   -5.8660    0.0000 C   0  0
  1 40  1  0
  1 52  1  0
  2 44  1  0
  2 62  1  0
  3 58  1  0
  3 65  1  0
  4 40  2  0
  5 62  2  0
  6 65  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 38  1  0
 24 40  1  0
 25 26  1  0
 25 27  1  0
 26 31  1  0
 27 32  1  0
 28 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 37  1  0
 33 36  1  0
 34 39  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 39 45  1  0
 41 57  1  0
 42 59  1  0
 43 62  1  0
 44 52  1  1
 44 58  1  0
 45 65  1  0
 46 48  1  0
 46 50  1  0
 47 49  1  0
 47 51  1  0
 48 53  1  0
 49 54  1  0
 50 55  1  0
 51 56  1  0
 53 60  1  0
 54 61  1  0
 55 63  1  0
 56 64  1  0
 57 63  2  0
 59 64  2  0
 60 66  1  0
 61 67  1  0
 66 68  1  0
 67 69  1  0
M  END
> <Synonyms>
TG(20:0/20:1(11Z)/20:1(11Z))[iso3]
LMGL03011079

> <Source_Id>
HMDB05418
LMGL03011079

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:0/20:1(11Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13289

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   17.9990   -2.9820    0.0000 O   0  0
   20.1430   -2.5700    0.0000 O   0  0
   17.2850   -1.7440    0.0000 O   0  0
   20.1430   -4.2200    0.0000 O   0  0
   20.8570   -3.8070    0.0000 O   0  0
   19.4280   -5.4570    0.0000 O   0  0
   10.1400   -2.5700    0.0000 C   0  0
   10.8540   -2.9820    0.0000 C   0  0
    9.4260   -2.9820    0.0000 C   0  0
   11.5690   -2.5700    0.0000 C   0  0
    8.7110   -2.5700    0.0000 C   0  0
   12.2840   -2.9820    0.0000 C   0  0
    7.9970   -2.9820    0.0000 C   0  0
   12.9980   -2.5700    0.0000 C   0  0
    7.2820   -2.5700    0.0000 C   0  0
   13.7120   -2.9820    0.0000 C   0  0
    6.5680   -2.9820    0.0000 C   0  0
   14.4270   -2.5700    0.0000 C   0  0
    5.8530   -2.5700    0.0000 C   0  0
   15.1410   -2.9820    0.0000 C   0  0
    5.1390   -2.9820    0.0000 C   0  0
   15.8560   -2.5700    0.0000 C   0  0
    4.4240   -2.5700    0.0000 C   0  0
   16.5700   -2.9820    0.0000 C   0  0
   24.4300   -2.5700    0.0000 C   0  0
   25.1440   -2.9820    0.0000 C   0  0
   23.7150   -2.9820    0.0000 C   0  0
   25.8580   -2.5700    0.0000 C   0  0
   23.0000   -2.5700    0.0000 C   0  0
   26.5730   -2.9820    0.0000 C   0  0
   22.2860   -2.9820    0.0000 C   0  0
    3.7100   -2.9820    0.0000 C   0  0
   27.2870   -2.5700    0.0000 C   0  0
   17.2850   -2.5700    0.0000 C   0  0
   21.5720   -2.5700    0.0000 C   0  0
   25.8580   -4.2200    0.0000 C   0  0
   25.1440   -3.8070    0.0000 C   0  0
   26.5730   -3.8070    0.0000 C   0  0
   24.4300   -4.2200    0.0000 C   0  0
   27.2870   -4.2200    0.0000 C   0  0
   28.0020   -2.9820    0.0000 C   0  0
   19.4280   -2.9820    0.0000 C   0  0  2  0  0  0
   23.7150   -3.8070    0.0000 C   0  0
   18.7140   -2.5700    0.0000 C   0  0
   28.0020   -3.8070    0.0000 C   0  0
   20.8570   -2.9820    0.0000 C   0  0
   23.0000   -4.2200    0.0000 C   0  0
   19.4280   -3.8070    0.0000 C   0  0
   22.2860   -3.8070    0.0000 C   0  0
   20.1430   -5.0440    0.0000 C   0  0
   20.8570   -5.4570    0.0000 C   0  0
   20.8570   -6.2820    0.0000 C   0  0
   21.5720   -6.6940    0.0000 C   0  0
   21.5720   -7.5200    0.0000 C   0  0
   20.8570   -7.9320    0.0000 C   0  0
   18.7140   -9.1700    0.0000 C   0  0
   17.9990   -8.7570    0.0000 C   0  0
   19.4280   -8.7570    0.0000 C   0  0
   17.2850   -9.1700    0.0000 C   0  0
   20.1430   -7.5200    0.0000 C   0  0
   20.1430   -9.1700    0.0000 C   0  0
   16.5700   -8.7570    0.0000 C   0  0
   19.4280   -7.9320    0.0000 C   0  0
   16.5700   -7.9320    0.0000 C   0  0
   17.2850   -7.5200    0.0000 C   0  0
   18.7140   -7.5200    0.0000 C   0  0
   18.7140   -6.6940    0.0000 C   0  0
   17.2850   -6.6940    0.0000 C   0  0
   17.9990   -6.2820    0.0000 C   0  0
  1 34  1  0
  1 44  1  0
 42  2  1  1
  2 46  1  0
  3 34  2  0
  4 48  1  0
  4 50  1  0
  5 46  2  0
  6 50  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 32  1  0
 24 34  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 33  1  0
 31 35  1  0
 33 41  1  0
 35 46  1  0
 36 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 43  1  0
 40 45  1  0
 41 45  2  0
 42 44  1  0
 42 48  1  0
 43 47  1  0
 47 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 60  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  0
 58 61  1  0
 59 62  1  0
 60 63  1  0
 62 64  2  0
 63 66  2  0
 64 65  1  0
 65 68  1  0
 66 67  1  0
 67 69  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03011319

> <Source_Id>
HMDB05419
LMGL03011319

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13290

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   42.9140  -18.4970    0.0000 O   0  0
   42.2000  -19.7340    0.0000 O   0  0
   44.3430  -17.6720    0.0000 O   0  0
   45.7720  -18.4970    0.0000 O   0  0
   45.7720  -17.6720    0.0000 O   0  0
   46.4870  -19.7340    0.0000 O   0  0
   35.0550  -18.9090    0.0000 C   0  0
   35.7700  -18.4970    0.0000 C   0  0
   34.3410  -18.4970    0.0000 C   0  0
   36.4840  -18.9090    0.0000 C   0  0
   33.6260  -18.9090    0.0000 C   0  0
   37.1990  -18.4970    0.0000 C   0  0
   32.9120  -18.4970    0.0000 C   0  0
   37.9130  -18.9090    0.0000 C   0  0
   32.1970  -18.9090    0.0000 C   0  0
   38.6280  -18.4970    0.0000 C   0  0
   31.4830  -18.4970    0.0000 C   0  0
   39.3420  -18.9090    0.0000 C   0  0
   30.7680  -18.9090    0.0000 C   0  0
   40.0560  -18.4970    0.0000 C   0  0
   30.0540  -18.4970    0.0000 C   0  0
   40.7710  -18.9090    0.0000 C   0  0
   29.3390  -18.9090    0.0000 C   0  0
   41.4850  -18.4970    0.0000 C   0  0
   28.6250  -18.4970    0.0000 C   0  0
   42.2000  -18.9090    0.0000 C   0  0
   43.6290  -18.9090    0.0000 C   0  0
   44.3430  -18.4970    0.0000 C   0  0  2  0  0  0
   45.0580  -18.9090    0.0000 C   0  0
   45.0580  -17.2590    0.0000 C   0  0
   45.0580  -16.4340    0.0000 C   0  0
   45.7720  -16.0220    0.0000 C   0  0
   46.4870  -18.9090    0.0000 C   0  0
   47.2010  -18.4970    0.0000 C   0  0
   45.7720  -15.1970    0.0000 C   0  0
   47.9160  -18.9090    0.0000 C   0  0
   48.6300  -18.4970    0.0000 C   0  0
   46.4870  -14.7840    0.0000 C   0  0
   40.7710  -13.9590    0.0000 C   0  0
   41.4850  -13.5470    0.0000 C   0  0
   51.4880  -16.0220    0.0000 C   0  0
   52.2020  -16.4340    0.0000 C   0  0
   49.3450  -18.9090    0.0000 C   0  0
   40.7710  -14.7840    0.0000 C   0  0
   50.7740  -16.4340    0.0000 C   0  0
   41.4850  -12.7220    0.0000 C   0  0
   52.9170  -16.0220    0.0000 C   0  0
   46.4870  -13.9590    0.0000 C   0  0
   45.7720  -13.5470    0.0000 C   0  0
   40.0560  -15.1970    0.0000 C   0  0
   50.0590  -18.4970    0.0000 C   0  0
   50.0590  -16.0220    0.0000 C   0  0
   42.2000  -12.3090    0.0000 C   0  0
   53.6310  -16.4340    0.0000 C   0  0
   50.0590  -17.6720    0.0000 C   0  0
   42.9140  -12.7220    0.0000 C   0  0
   53.6310  -17.2590    0.0000 C   0  0
   45.7720  -12.7220    0.0000 C   0  0
   42.9140  -13.5470    0.0000 C   0  0
   52.9170  -17.6720    0.0000 C   0  0
   50.7740  -17.2590    0.0000 C   0  0
   45.0580  -12.3090    0.0000 C   0  0
   44.3430  -12.7220    0.0000 C   0  0
   43.6290  -13.9590    0.0000 C   0  0
   52.9170  -18.4970    0.0000 C   0  0
   51.4880  -18.4970    0.0000 C   0  0
   44.3430  -13.5470    0.0000 C   0  0
   51.4880  -17.6720    0.0000 C   0  0
   52.2020  -18.9090    0.0000 C   0  0
  1 26  1  0
  1 27  1  0
  2 26  2  0
  3 28  1  0
  3 30  1  0
  4 29  1  0
  4 33  1  0
  5 30  2  0
  6 33  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 28 29  1  1
 30 31  1  0
 31 32  1  0
 32 35  1  0
 33 34  1  0
 34 36  1  0
 35 38  1  0
 36 37  1  0
 37 43  1  0
 38 48  2  0
 39 40  1  0
 39 44  1  0
 40 46  1  0
 41 42  1  0
 41 45  1  0
 42 47  1  0
 43 51  2  0
 44 50  1  0
 45 52  1  0
 46 53  1  0
 47 54  1  0
 48 49  1  0
 49 58  1  0
 51 55  1  0
 53 56  2  0
 54 57  2  0
 55 61  1  0
 56 59  1  0
 57 60  1  0
 58 62  2  0
 59 64  1  0
 60 65  1  0
 61 68  2  0
 62 63  1  0
 63 67  1  0
 64 67  2  0
 65 69  2  0
 66 68  1  0
 66 69  1  0
M  END
> <Synonyms>
TG(20:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011546

> <Source_Id>
HMDB05420
LMGL03011546

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13291

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   38.3620  -13.4860    0.0000 O   0  0
   40.5050  -13.8990    0.0000 O   0  0
   39.7910  -15.1360    0.0000 O   0  0
   37.6470  -14.7240    0.0000 O   0  0
   41.2200  -12.6610    0.0000 O   0  0
   39.0760  -16.3740    0.0000 O   0  0
   31.9310  -13.8990    0.0000 C   0  0
   31.2170  -13.4860    0.0000 C   0  0
   46.9350  -13.4860    0.0000 C   0  0
   47.6500  -13.8990    0.0000 C   0  0
   32.6460  -13.4860    0.0000 C   0  0
   30.5020  -13.8990    0.0000 C   0  0
   46.2210  -13.8990    0.0000 C   0  0
   48.3640  -13.4860    0.0000 C   0  0
   33.3600  -13.8990    0.0000 C   0  0
   29.7880  -13.4860    0.0000 C   0  0
   45.5060  -13.4860    0.0000 C   0  0
   49.0790  -13.8990    0.0000 C   0  0
   34.0750  -13.4860    0.0000 C   0  0
   29.0740  -13.8990    0.0000 C   0  0
   44.7920  -13.8990    0.0000 C   0  0
   49.7930  -13.4860    0.0000 C   0  0
   34.7890  -13.8990    0.0000 C   0  0
   28.3590  -13.4860    0.0000 C   0  0
   50.5080  -13.8990    0.0000 C   0  0
   44.0770  -13.4860    0.0000 C   0  0
   35.5040  -13.4860    0.0000 C   0  0
   27.6450  -13.8990    0.0000 C   0  0
   51.2220  -13.4860    0.0000 C   0  0
   43.3630  -13.8990    0.0000 C   0  0
   36.2180  -13.8990    0.0000 C   0  0
   26.9300  -13.4860    0.0000 C   0  0
   51.9370  -13.8990    0.0000 C   0  0
   42.6480  -13.4860    0.0000 C   0  0
   36.9330  -13.4860    0.0000 C   0  0
   26.2160  -13.8990    0.0000 C   0  0
   52.6510  -13.4860    0.0000 C   0  0
   41.9340  -13.8990    0.0000 C   0  0
   37.6470  -13.8990    0.0000 C   0  0
   25.5010  -13.4860    0.0000 C   0  0
   53.3660  -13.8990    0.0000 C   0  0
   39.0760  -13.8990    0.0000 C   0  0  1  0  0  0
   41.2200  -13.4860    0.0000 C   0  0
   39.7910  -13.4860    0.0000 C   0  0
   41.2200  -18.4360    0.0000 C   0  0
   41.2200  -17.6110    0.0000 C   0  0
   41.9340  -18.8490    0.0000 C   0  0
   39.0760  -14.7240    0.0000 C   0  0
   40.5050  -17.1990    0.0000 C   0  0
   41.9340  -19.6740    0.0000 C   0  0
   40.5050  -16.3740    0.0000 C   0  0
   42.6480  -20.0860    0.0000 C   0  0
   39.7910  -15.9610    0.0000 C   0  0
   41.2200  -20.0860    0.0000 C   0  0
   42.6480  -20.9110    0.0000 C   0  0
   40.5050  -19.6740    0.0000 C   0  0
   41.2200  -20.9110    0.0000 C   0  0
   41.9340  -21.3240    0.0000 C   0  0
   40.5050  -18.8490    0.0000 C   0  0
   39.7910  -18.4360    0.0000 C   0  0
   39.7910  -17.6110    0.0000 C   0  0
  1 39  1  0
 42  1  1  1
  2 43  1  0
  2 44  1  0
  3 48  1  0
  3 53  1  0
  4 39  2  0
  5 43  2  0
  6 53  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 26  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 43  1  0
 42 44  1  0
 42 48  1  0
 45 46  1  0
 45 47  1  0
 46 49  1  0
 47 50  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 55  1  0
 54 56  1  0
 54 57  1  0
 55 58  2  0
 56 59  1  0
 57 58  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/18:0)[iso3]
LMGL03010082

> <Source_Id>
HMDB05421
LMGL03010082

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/18:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13292

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   39.0680  -13.6260    0.0000 O   0  0
   41.2110  -14.0390    0.0000 O   0  0
   40.4970  -15.2760    0.0000 O   0  0
   38.3530  -14.8640    0.0000 O   0  0
   41.9260  -12.8010    0.0000 O   0  0
   39.7820  -16.5140    0.0000 O   0  0
   48.3560  -14.0390    0.0000 C   0  0
   49.0700  -13.6260    0.0000 C   0  0
   47.6410  -13.6260    0.0000 C   0  0
   49.7850  -14.0390    0.0000 C   0  0
   46.9270  -14.0390    0.0000 C   0  0
   50.4990  -13.6260    0.0000 C   0  0
   46.2120  -13.6260    0.0000 C   0  0
   51.2140  -14.0390    0.0000 C   0  0
   32.6380  -14.0390    0.0000 C   0  0
   31.9230  -13.6260    0.0000 C   0  0
   33.3520  -13.6260    0.0000 C   0  0
   31.2080  -14.0390    0.0000 C   0  0
   34.0660  -14.0390    0.0000 C   0  0
   51.9280  -13.6260    0.0000 C   0  0
   45.4980  -14.0390    0.0000 C   0  0
   30.4940  -13.6260    0.0000 C   0  0
   34.7810  -13.6260    0.0000 C   0  0
   29.7800  -14.0390    0.0000 C   0  0
   52.6430  -14.0390    0.0000 C   0  0
   44.7840  -13.6260    0.0000 C   0  0
   35.4950  -14.0390    0.0000 C   0  0
   29.0650  -13.6260    0.0000 C   0  0
   53.3570  -13.6260    0.0000 C   0  0
   44.0690  -14.0390    0.0000 C   0  0
   36.2100  -13.6260    0.0000 C   0  0
   28.3510  -14.0390    0.0000 C   0  0
   54.0720  -14.0390    0.0000 C   0  0
   43.3540  -13.6260    0.0000 C   0  0
   36.9240  -14.0390    0.0000 C   0  0
   27.6360  -13.6260    0.0000 C   0  0
   54.7860  -13.6260    0.0000 C   0  0
   42.6400  -14.0390    0.0000 C   0  0
   37.6390  -13.6260    0.0000 C   0  0
   26.9220  -14.0390    0.0000 C   0  0
   55.5000  -14.0390    0.0000 C   0  0
   38.3530  -14.0390    0.0000 C   0  0
   26.2070  -13.6260    0.0000 C   0  0
   41.9260  -13.6260    0.0000 C   0  0
   39.7820  -14.0390    0.0000 C   0  0  1  0  0  0
   40.4970  -13.6260    0.0000 C   0  0
   41.9260  -18.5760    0.0000 C   0  0
   41.9260  -17.7510    0.0000 C   0  0
   42.6400  -18.9890    0.0000 C   0  0
   39.7820  -14.8640    0.0000 C   0  0
   41.2110  -17.3390    0.0000 C   0  0
   42.6400  -19.8140    0.0000 C   0  0
   41.2110  -16.5140    0.0000 C   0  0
   43.3540  -20.2260    0.0000 C   0  0
   40.4970  -16.1010    0.0000 C   0  0
   41.9260  -20.2260    0.0000 C   0  0
   43.3540  -21.0510    0.0000 C   0  0
   41.9260  -21.0510    0.0000 C   0  0
   41.2110  -19.8140    0.0000 C   0  0
   42.6400  -21.4640    0.0000 C   0  0
   41.2110  -18.9890    0.0000 C   0  0
   40.4970  -18.5760    0.0000 C   0  0
   40.4970  -17.7510    0.0000 C   0  0
  1 42  1  0
 45  1  1  1
  2 44  1  0
  2 46  1  0
  3 50  1  0
  3 55  1  0
  4 42  2  0
  5 44  2  0
  6 55  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 21  1  0
 14 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 22  1  0
 19 23  1  0
 20 25  1  0
 21 26  1  0
 22 24  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 44  1  0
 39 42  1  0
 40 43  1  0
 45 46  1  0
 45 50  1  0
 47 48  1  0
 47 49  1  0
 48 51  1  0
 49 52  1  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 57  1  0
 56 58  1  0
 56 59  1  0
 57 60  2  0
 58 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/20:0)[iso6]
LMGL03010202

> <Source_Id>
HMDB05422
LMGL03010202

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13293

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   16.9130   -1.6900    0.0000 O   0  0
   16.9130   -0.0400    0.0000 O   0  0
   19.0560   -1.2770    0.0000 O   0  0
   16.1980   -0.4520    0.0000 O   0  0
   17.6270    1.1980    0.0000 O   0  0
   19.7710   -2.5150    0.0000 O   0  0
   10.4830   -1.2770    0.0000 C   0  0
    9.7680   -1.6900    0.0000 C   0  0
   11.1970   -1.6900    0.0000 C   0  0
    9.0540   -1.2770    0.0000 C   0  0
   11.9120   -1.2770    0.0000 C   0  0
    8.3390   -1.6900    0.0000 C   0  0
   12.6260   -1.6900    0.0000 C   0  0
    7.6250   -1.2770    0.0000 C   0  0
   13.3400   -1.2770    0.0000 C   0  0
    6.9100   -1.6900    0.0000 C   0  0
   14.0550   -1.6900    0.0000 C   0  0
    6.1960   -1.2770    0.0000 C   0  0
   14.7690   -1.2770    0.0000 C   0  0
    5.4810   -1.6900    0.0000 C   0  0
    4.7670   -1.2770    0.0000 C   0  0
   15.4840   -1.6900    0.0000 C   0  0
    4.0520   -1.6900    0.0000 C   0  0
   16.1980   -1.2770    0.0000 C   0  0
   15.4840    3.2600    0.0000 C   0  0
   14.7690    3.6730    0.0000 C   0  0
   15.4840    2.4350    0.0000 C   0  0
   16.1980    3.6730    0.0000 C   0  0
   16.1980    4.4980    0.0000 C   0  0
   14.7690    4.4980    0.0000 C   0  0
   22.6290   -1.6900    0.0000 C   0  0
   17.6270   -1.2770    0.0000 C   0  0  1  0  0  0
   16.9130    3.2600    0.0000 C   0  0
   15.4840    4.9100    0.0000 C   0  0
   21.9140   -1.2770    0.0000 C   0  0
   23.3430   -1.2770    0.0000 C   0  0
   16.1980    2.0230    0.0000 C   0  0
   21.2000   -1.6900    0.0000 C   0  0
   14.0550    4.9100    0.0000 C   0  0
   24.0580   -1.6900    0.0000 C   0  0
   16.9130    2.4350    0.0000 C   0  0
   15.4840    5.7350    0.0000 C   0  0
   16.1980    1.1980    0.0000 C   0  0
   17.6270   -0.4520    0.0000 C   0  0
   18.3420   -1.6900    0.0000 C   0  0
   20.4850   -1.2770    0.0000 C   0  0
   24.7720   -1.2770    0.0000 C   0  0
   14.0550    5.7350    0.0000 C   0  0
   17.6270    2.0230    0.0000 C   0  0
   14.7690    6.1480    0.0000 C   0  0
   16.9130    0.7850    0.0000 C   0  0
   19.7710   -1.6900    0.0000 C   0  0
   24.0580   -2.5150    0.0000 C   0  0
   25.4860   -1.6900    0.0000 C   0  0
   23.3430   -2.9270    0.0000 C   0  0
   24.7720   -2.9270    0.0000 C   0  0
   22.6290   -2.5150    0.0000 C   0  0
   18.3420    2.4350    0.0000 C   0  0
   25.4860   -2.5150    0.0000 C   0  0
   21.9140   -2.9270    0.0000 C   0  0
   21.2000   -2.5150    0.0000 C   0  0
  1 24  1  0
 32  1  1  1
  2 44  1  0
  2 51  1  0
  3 45  1  0
  3 52  1  0
  4 24  2  0
  5 51  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 30  1  0
 27 37  1  0
 28 29  1  0
 28 33  1  0
 29 34  1  0
 30 39  1  0
 31 35  1  0
 31 36  1  0
 32 44  1  0
 32 45  1  0
 33 41  1  0
 34 42  1  0
 35 38  1  0
 36 40  1  0
 37 43  1  0
 38 46  1  0
 39 48  1  0
 40 47  1  0
 41 49  1  0
 42 50  1  0
 43 51  1  0
 46 52  1  0
 47 54  1  0
 48 50  2  0
 49 58  1  0
 53 55  1  0
 53 56  1  0
 54 59  2  0
 55 57  1  0
 56 59  1  0
 57 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/18:1(9Z))[iso6]
LMGL03010101

> <Source_Id>
HMDB05423
LMGL03010101

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13294

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   16.7440   -1.1520    0.0000 O   0  0
   18.8880   -0.7390    0.0000 O   0  0
   16.7440    0.4980    0.0000 O   0  0
   16.0300    0.0860    0.0000 O   0  0
   19.6020   -1.9760    0.0000 O   0  0
   17.4590    1.7360    0.0000 O   0  0
   10.3140   -0.7390    0.0000 C   0  0
    9.5990   -1.1520    0.0000 C   0  0
   11.0280   -1.1520    0.0000 C   0  0
    8.8850   -0.7390    0.0000 C   0  0
   11.7430   -0.7390    0.0000 C   0  0
    8.1710   -1.1520    0.0000 C   0  0
   12.4570   -1.1520    0.0000 C   0  0
    7.4560   -0.7390    0.0000 C   0  0
   13.1720   -0.7390    0.0000 C   0  0
    6.7420   -1.1520    0.0000 C   0  0
   13.8860   -1.1520    0.0000 C   0  0
    6.0270   -0.7390    0.0000 C   0  0
   14.6010   -0.7390    0.0000 C   0  0
    5.3130   -1.1520    0.0000 C   0  0
    4.5980   -0.7390    0.0000 C   0  0
   15.3150   -1.1520    0.0000 C   0  0
   23.1740   -0.7390    0.0000 C   0  0
   23.8890   -1.1520    0.0000 C   0  0
   22.4600   -1.1520    0.0000 C   0  0
   24.6030   -0.7390    0.0000 C   0  0
   21.7460   -0.7390    0.0000 C   0  0
   25.3180   -1.1520    0.0000 C   0  0
   21.0310   -1.1520    0.0000 C   0  0
    3.8840   -1.1520    0.0000 C   0  0
   26.0320   -0.7390    0.0000 C   0  0
   16.0300   -0.7390    0.0000 C   0  0
   24.6030   -2.3890    0.0000 C   0  0
   23.8890   -1.9760    0.0000 C   0  0
   20.3160   -0.7390    0.0000 C   0  0
   25.3180   -1.9760    0.0000 C   0  0
   17.4590   -0.7390    0.0000 C   0  0  1  0  0  0
   23.1740   -2.3890    0.0000 C   0  0
   15.3150    3.7980    0.0000 C   0  0
   26.0320   -2.3890    0.0000 C   0  0
   15.3150    2.9740    0.0000 C   0  0
   14.6010    4.2110    0.0000 C   0  0
   26.7470   -1.1520    0.0000 C   0  0
   22.4600   -1.9760    0.0000 C   0  0
   16.0300    2.5610    0.0000 C   0  0
   18.1730   -1.1520    0.0000 C   0  0
   14.6010    5.0360    0.0000 C   0  0
   26.7470   -1.9760    0.0000 C   0  0
   17.4590    0.0860    0.0000 C   0  0
   19.6020   -1.1520    0.0000 C   0  0
   16.0300    1.7360    0.0000 C   0  0
   21.7460   -2.3890    0.0000 C   0  0
   13.8860    5.4480    0.0000 C   0  0
   16.7440    1.3240    0.0000 C   0  0
   15.3150    5.4480    0.0000 C   0  0
   13.8860    6.2740    0.0000 C   0  0
   15.3150    6.2740    0.0000 C   0  0
   16.0300    5.0360    0.0000 C   0  0
   21.0310   -1.9760    0.0000 C   0  0
   14.6010    6.6860    0.0000 C   0  0
   16.0300    4.2110    0.0000 C   0  0
   16.7440    3.7980    0.0000 C   0  0
   16.7440    2.9740    0.0000 C   0  0
  1 32  1  0
  1 37  1  0
  2 46  1  0
  2 50  1  0
  3 49  1  0
  3 54  1  0
  4 32  2  0
  5 50  2  0
  6 54  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 21 30  1  0
 22 32  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  0
 29 35  1  0
 31 43  1  0
 33 34  1  0
 33 36  1  0
 34 38  1  0
 35 50  1  0
 36 40  1  0
 37 46  1  6
 37 49  1  0
 38 44  1  0
 39 41  1  0
 39 42  1  0
 40 48  1  0
 41 45  1  0
 42 47  1  0
 43 48  2  0
 44 52  1  0
 45 51  1  0
 47 53  1  0
 51 54  1  0
 52 59  1  0
 53 56  1  0
 55 57  1  0
 55 58  1  0
 56 60  2  0
 57 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/20:1(11Z))[iso6]
LMGL03010235

> <Source_Id>
HMDB05424
LMGL03010235

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13295

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   16.0390   -1.3500    0.0000 O   0  0
   16.0390    0.3000    0.0000 O   0  0
   18.1820   -0.9380    0.0000 O   0  0
   15.3240   -0.1130    0.0000 O   0  0
   16.7530    1.5370    0.0000 O   0  0
   18.8970   -2.1750    0.0000 O   0  0
    9.6090   -0.9380    0.0000 C   0  0
    8.8940   -1.3500    0.0000 C   0  0
   10.3230   -1.3500    0.0000 C   0  0
    8.1800   -0.9380    0.0000 C   0  0
   11.0380   -0.9380    0.0000 C   0  0
    7.4650   -1.3500    0.0000 C   0  0
   11.7520   -1.3500    0.0000 C   0  0
    6.7510   -0.9380    0.0000 C   0  0
   12.4660   -0.9380    0.0000 C   0  0
    6.0360   -1.3500    0.0000 C   0  0
   13.1810   -1.3500    0.0000 C   0  0
    5.3220   -0.9380    0.0000 C   0  0
    4.6070   -1.3500    0.0000 C   0  0
   13.8950   -0.9380    0.0000 C   0  0
    3.8930   -0.9380    0.0000 C   0  0
   14.6100   -1.3500    0.0000 C   0  0
    3.1780   -1.3500    0.0000 C   0  0
   15.3240   -0.9380    0.0000 C   0  0
   14.6100    3.6000    0.0000 C   0  0
   13.8950    4.0120    0.0000 C   0  0
   14.6100    2.7750    0.0000 C   0  0
   16.7530   -0.9380    0.0000 C   0  0  2  0  0  0
   13.8950    4.8370    0.0000 C   0  0
   15.3240    2.3620    0.0000 C   0  0
   21.7550   -1.3500    0.0000 C   0  0
   21.0400   -0.9380    0.0000 C   0  0
   22.4690   -0.9380    0.0000 C   0  0
   20.3260   -1.3500    0.0000 C   0  0
   16.7530   -0.1130    0.0000 C   0  0
   17.4680   -1.3500    0.0000 C   0  0
   15.3240    1.5370    0.0000 C   0  0
   13.1810    5.2500    0.0000 C   0  0
   23.1840   -1.3500    0.0000 C   0  0
   19.6110   -0.9380    0.0000 C   0  0
   23.8980   -0.9380    0.0000 C   0  0
   16.0390    1.1250    0.0000 C   0  0
   14.6100    5.2500    0.0000 C   0  0
   13.1810    6.0750    0.0000 C   0  0
   15.3240    4.8370    0.0000 C   0  0
   14.6100    6.0750    0.0000 C   0  0
   18.8970   -1.3500    0.0000 C   0  0
   15.3240    4.0120    0.0000 C   0  0
   13.8950    6.4870    0.0000 C   0  0
   16.0390    3.6000    0.0000 C   0  0
   24.6120   -1.3500    0.0000 C   0  0
   24.6120   -2.1750    0.0000 C   0  0
   16.0390    2.7750    0.0000 C   0  0
   23.8980   -2.5880    0.0000 C   0  0
   21.7550   -3.8250    0.0000 C   0  0
   22.4690   -3.4130    0.0000 C   0  0
   23.8980   -3.4130    0.0000 C   0  0
   21.0400   -3.4130    0.0000 C   0  0
   23.1840   -3.8250    0.0000 C   0  0
   20.3260   -3.8250    0.0000 C   0  0
   19.6110   -3.4130    0.0000 C   0  0
  1 24  1  0
  1 28  1  0
  2 35  1  0
  2 42  1  0
  3 36  1  0
  3 47  1  0
  4 24  2  0
  5 42  2  0
  6 47  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 29  1  0
 27 30  1  0
 28 35  1  0
 28 36  1  6
 29 38  1  0
 30 37  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 39  1  0
 34 40  1  0
 37 42  1  0
 38 44  1  0
 39 41  1  0
 40 47  1  0
 41 51  1  0
 43 45  1  0
 43 46  1  0
 44 49  2  0
 45 48  1  0
 46 49  1  0
 48 50  1  0
 50 53  1  0
 51 52  2  0
 52 54  1  0
 54 57  1  0
 55 56  1  0
 55 58  1  0
 56 59  1  0
 57 59  2  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/18:2(9Z,12Z))[iso6]
LMGL03010122

> <Source_Id>
HMDB05425
LMGL03010122

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13296

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   13.7390   -0.6720    0.0000 O   0  0
   13.0240    0.5660    0.0000 O   0  0
   15.8820   -0.2590    0.0000 O   0  0
   13.7390    0.9780    0.0000 O   0  0
   16.5970   -1.4970    0.0000 O   0  0
   14.4530    2.2160    0.0000 O   0  0
    7.3080   -0.2590    0.0000 C   0  0
    6.5940   -0.6720    0.0000 C   0  0
    8.0230   -0.6720    0.0000 C   0  0
    5.8800   -0.2590    0.0000 C   0  0
    8.7370   -0.2590    0.0000 C   0  0
    5.1650   -0.6720    0.0000 C   0  0
    4.4510   -0.2590    0.0000 C   0  0
    9.4520   -0.6720    0.0000 C   0  0
    3.7360   -0.6720    0.0000 C   0  0
   10.1660   -0.2590    0.0000 C   0  0
    3.0220   -0.2590    0.0000 C   0  0
   10.8810   -0.6720    0.0000 C   0  0
    2.3070   -0.6720    0.0000 C   0  0
   11.5950   -0.2590    0.0000 C   0  0
    1.5930   -0.2590    0.0000 C   0  0
   12.3100   -0.6720    0.0000 C   0  0
    0.8780   -0.6720    0.0000 C   0  0
   13.0240   -0.2590    0.0000 C   0  0
   19.4540   -0.6720    0.0000 C   0  0
   20.1690   -0.2590    0.0000 C   0  0
   18.7400   -0.2590    0.0000 C   0  0
   20.8830   -0.6720    0.0000 C   0  0
   18.0260   -0.6720    0.0000 C   0  0
   14.4530   -0.2590    0.0000 C   0  0  2  0  0  0
   21.5980   -0.2590    0.0000 C   0  0
   17.3110   -0.2590    0.0000 C   0  0
   15.1680   -0.6720    0.0000 C   0  0
   14.4530    0.5660    0.0000 C   0  0
   20.8830   -1.4970    0.0000 C   0  0
   22.3120   -0.6720    0.0000 C   0  0
   20.1690   -1.9090    0.0000 C   0  0
   21.5980   -1.9090    0.0000 C   0  0
   16.5970   -0.6720    0.0000 C   0  0
   19.4540   -1.4970    0.0000 C   0  0
   22.3120   -1.4970    0.0000 C   0  0
   18.7400   -1.9090    0.0000 C   0  0
   18.0260   -1.4970    0.0000 C   0  0
   13.7390    1.8030    0.0000 C   0  0
   13.0240    2.2160    0.0000 C   0  0
   13.0240    3.0410    0.0000 C   0  0
   12.3100    3.4530    0.0000 C   0  0
   12.3100    4.2780    0.0000 C   0  0
   15.1680    5.9280    0.0000 C   0  0
   15.8820    5.5160    0.0000 C   0  0
   14.4530    5.5160    0.0000 C   0  0
   16.5970    5.9280    0.0000 C   0  0
   13.0240    4.6910    0.0000 C   0  0
   13.7390    5.9280    0.0000 C   0  0
   13.7390    4.2780    0.0000 C   0  0
   17.3110    5.5160    0.0000 C   0  0
   17.3110    4.6910    0.0000 C   0  0
   16.5970    4.2780    0.0000 C   0  0
   14.4530    4.6910    0.0000 C   0  0
   15.1680    4.2780    0.0000 C   0  0
   15.1680    3.4530    0.0000 C   0  0
   16.5970    3.4530    0.0000 C   0  0
   15.8820    3.0410    0.0000 C   0  0
  1 24  1  0
 30  1  1  1
  2 24  2  0
  3 33  1  0
  3 39  1  0
  4 34  1  0
  4 44  1  0
  5 39  2  0
  6 44  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 14  1  0
 12 13  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 30 34  1  0
 31 36  1  0
 32 39  1  0
 35 37  1  0
 35 38  1  0
 36 41  2  0
 37 40  1  0
 38 41  1  0
 40 42  1  0
 42 43  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 53  2  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 51 54  1  0
 52 56  1  0
 53 55  1  0
 55 59  1  0
 56 57  2  0
 57 58  1  0
 58 62  1  0
 59 60  2  0
 60 61  1  0
 61 63  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010356

> <Source_Id>
HMDB05426
LMGL03010356

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13297

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   38.8430  -13.2620    0.0000 O   0  0
   40.9860  -13.6740    0.0000 O   0  0
   40.2720  -14.9120    0.0000 O   0  0
   38.1280  -14.4990    0.0000 O   0  0
   41.7010  -12.4370    0.0000 O   0  0
   39.5570  -16.1490    0.0000 O   0  0
   31.6980  -13.2620    0.0000 C   0  0
   30.9840  -13.6740    0.0000 C   0  0
   48.1310  -13.6740    0.0000 C   0  0
   48.8460  -13.2620    0.0000 C   0  0
   32.4130  -13.6740    0.0000 C   0  0
   30.2690  -13.2620    0.0000 C   0  0
   47.4170  -13.2620    0.0000 C   0  0
   49.5600  -13.6740    0.0000 C   0  0
   33.1270  -13.2620    0.0000 C   0  0
   29.5550  -13.6740    0.0000 C   0  0
   46.7020  -13.6740    0.0000 C   0  0
   50.2740  -13.2620    0.0000 C   0  0
   33.8420  -13.6740    0.0000 C   0  0
   28.8400  -13.2620    0.0000 C   0  0
   45.9880  -13.2620    0.0000 C   0  0
   50.9890  -13.6740    0.0000 C   0  0
   34.5560  -13.2620    0.0000 C   0  0
   28.1260  -13.6740    0.0000 C   0  0
   51.7030  -13.2620    0.0000 C   0  0
   45.2730  -13.6740    0.0000 C   0  0
   35.2700  -13.6740    0.0000 C   0  0
   27.4110  -13.2620    0.0000 C   0  0
   52.4180  -13.6740    0.0000 C   0  0
   44.5590  -13.2620    0.0000 C   0  0
   35.9850  -13.2620    0.0000 C   0  0
   26.6970  -13.6740    0.0000 C   0  0
   53.1320  -13.2620    0.0000 C   0  0
   43.8440  -13.6740    0.0000 C   0  0
   36.7000  -13.6740    0.0000 C   0  0
   25.9820  -13.2620    0.0000 C   0  0
   53.8470  -13.6740    0.0000 C   0  0
   43.1300  -13.2620    0.0000 C   0  0
   37.4140  -13.2620    0.0000 C   0  0
   25.2680  -13.6740    0.0000 C   0  0
   54.5610  -13.2620    0.0000 C   0  0
   42.4150  -13.6740    0.0000 C   0  0
   24.5540  -13.2620    0.0000 C   0  0
   55.2760  -13.6740    0.0000 C   0  0
   38.1280  -13.6740    0.0000 C   0  0
   41.7010  -13.2620    0.0000 C   0  0
   39.5570  -13.6740    0.0000 C   0  0  1  0  0  0
   40.2720  -13.2620    0.0000 C   0  0
   41.7010  -18.2120    0.0000 C   0  0
   39.5570  -14.4990    0.0000 C   0  0
   41.7010  -17.3870    0.0000 C   0  0
   42.4150  -18.6240    0.0000 C   0  0
   40.9860  -16.9740    0.0000 C   0  0
   42.4150  -19.4490    0.0000 C   0  0
   40.9860  -16.1490    0.0000 C   0  0
   43.1300  -19.8620    0.0000 C   0  0
   40.2720  -15.7370    0.0000 C   0  0
   43.1300  -20.6870    0.0000 C   0  0
   41.7010  -19.8620    0.0000 C   0  0
   41.7010  -20.6870    0.0000 C   0  0
   40.9860  -19.4490    0.0000 C   0  0
   42.4150  -21.0990    0.0000 C   0  0
   40.9860  -18.6240    0.0000 C   0  0
   40.2720  -18.2120    0.0000 C   0  0
   40.2720  -17.3870    0.0000 C   0  0
  1 45  1  0
  1 47  1  0
  2 46  1  0
  2 48  1  0
  3 50  1  0
  3 57  1  0
  4 45  2  0
  5 46  2  0
  6 57  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 26  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 45  1  0
 40 43  1  0
 41 44  1  0
 42 46  1  0
 47 48  1  1
 47 50  1  0
 49 51  1  0
 49 52  1  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 56 58  1  0
 58 62  2  0
 59 60  1  0
 59 61  1  0
 60 62  1  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/20:0/20:0)[iso3]
LMGL03010378

> <Source_Id>
HMDB05427
LMGL03010378

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/20:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13298

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   15.0080    0.2420    0.0000 O   0  0
   17.1510    0.6550    0.0000 O   0  0
   15.0080    1.8920    0.0000 O   0  0
   14.2930    1.4800    0.0000 O   0  0
   17.8660   -0.5820    0.0000 O   0  0
   15.7220    3.1300    0.0000 O   0  0
    7.8630    0.2420    0.0000 C   0  0
    7.1490    0.6550    0.0000 C   0  0
    8.5780    0.6550    0.0000 C   0  0
    6.4340    0.2420    0.0000 C   0  0
    9.2920    0.2420    0.0000 C   0  0
    5.7200    0.6550    0.0000 C   0  0
   10.0070    0.6550    0.0000 C   0  0
    5.0050    0.2420    0.0000 C   0  0
   10.7210    0.2420    0.0000 C   0  0
    4.2910    0.6550    0.0000 C   0  0
   11.4360    0.6550    0.0000 C   0  0
    3.5760    0.2420    0.0000 C   0  0
   12.1500    0.2420    0.0000 C   0  0
    2.8620    0.6550    0.0000 C   0  0
   12.8640    0.6550    0.0000 C   0  0
    2.1470    0.2420    0.0000 C   0  0
    1.4330    0.6550    0.0000 C   0  0
   13.5790    0.2420    0.0000 C   0  0
   21.4380    0.6550    0.0000 C   0  0
   22.1530    0.2420    0.0000 C   0  0
   20.7240    0.2420    0.0000 C   0  0
   22.8670    0.6550    0.0000 C   0  0
   20.0090    0.6550    0.0000 C   0  0
   23.5820    0.2420    0.0000 C   0  0
   19.2950    0.2420    0.0000 C   0  0
    0.7180    0.2420    0.0000 C   0  0
   14.2930    0.6550    0.0000 C   0  0
   24.2960    0.6550    0.0000 C   0  0
   22.8670   -0.9950    0.0000 C   0  0
   15.7220    0.6550    0.0000 C   0  0  1  0  0  0
   18.5800    0.6550    0.0000 C   0  0
   22.1530   -0.5820    0.0000 C   0  0
   23.5820   -0.5820    0.0000 C   0  0
   21.4380   -0.9950    0.0000 C   0  0
   24.2960   -0.9950    0.0000 C   0  0
   13.5790    5.1920    0.0000 C   0  0
   13.5790    4.3680    0.0000 C   0  0
   12.8640    5.6050    0.0000 C   0  0
   25.0100    0.2420    0.0000 C   0  0
   16.4370    0.2420    0.0000 C   0  0
   20.7240   -0.5820    0.0000 C   0  0
   14.2930    3.9550    0.0000 C   0  0
   15.7220    1.4800    0.0000 C   0  0
   12.8640    6.4300    0.0000 C   0  0
   25.0100   -0.5820    0.0000 C   0  0
   17.8660    0.2420    0.0000 C   0  0
   14.2930    3.1300    0.0000 C   0  0
   20.0090   -0.9950    0.0000 C   0  0
   12.1500    6.8420    0.0000 C   0  0
   15.0080    2.7180    0.0000 C   0  0
   13.5790    6.8420    0.0000 C   0  0
   12.1500    7.6680    0.0000 C   0  0
   13.5790    7.6680    0.0000 C   0  0
   14.2930    6.4300    0.0000 C   0  0
   19.2950   -0.5820    0.0000 C   0  0
   12.8640    8.0800    0.0000 C   0  0
   14.2930    5.6050    0.0000 C   0  0
   15.0080    5.1920    0.0000 C   0  0
   15.0080    4.3680    0.0000 C   0  0
  1 33  1  0
 36  1  1  6
  2 46  1  0
  2 52  1  0
  3 49  1  0
  3 56  1  0
  4 33  2  0
  5 52  2  0
  6 56  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 23 32  1  0
 24 33  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 34  1  0
 31 37  1  0
 34 45  1  0
 35 38  1  0
 35 39  1  0
 36 46  1  0
 36 49  1  0
 37 52  1  0
 38 40  1  0
 39 41  1  0
 40 47  1  0
 41 51  1  0
 42 43  1  0
 42 44  1  0
 43 48  1  0
 44 50  1  0
 45 51  2  0
 47 54  1  0
 48 53  1  0
 50 55  1  0
 53 56  1  0
 54 61  1  0
 55 58  1  0
 57 59  1  0
 57 60  1  0
 58 62  2  0
 59 62  1  0
 60 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/20:0/20:1(11Z))[iso6]
LMGL03010430

> <Source_Id>
HMDB05428
LMGL03010430

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/20:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13299

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   14.1230   -0.0770    0.0000 O   0  0
   13.4090    1.1610    0.0000 O   0  0
   16.2670    0.3360    0.0000 O   0  0
   14.1230    1.5730    0.0000 O   0  0
   16.9810   -0.9020    0.0000 O   0  0
   14.8380    2.8110    0.0000 O   0  0
    6.9780   -0.0770    0.0000 C   0  0
    6.2640    0.3360    0.0000 C   0  0
    7.6930    0.3360    0.0000 C   0  0
    5.5500   -0.0770    0.0000 C   0  0
    8.4080   -0.0770    0.0000 C   0  0
    4.8350    0.3360    0.0000 C   0  0
    9.1220    0.3360    0.0000 C   0  0
    4.1210   -0.0770    0.0000 C   0  0
    9.8360   -0.0770    0.0000 C   0  0
    3.4060    0.3360    0.0000 C   0  0
    2.6920   -0.0770    0.0000 C   0  0
   10.5510    0.3360    0.0000 C   0  0
    1.9770    0.3360    0.0000 C   0  0
   11.2650   -0.0770    0.0000 C   0  0
    1.2630   -0.0770    0.0000 C   0  0
   11.9800    0.3360    0.0000 C   0  0
    0.5480    0.3360    0.0000 C   0  0
   12.6940   -0.0770    0.0000 C   0  0
   -0.1660   -0.0770    0.0000 C   0  0
   13.4090    0.3360    0.0000 C   0  0
   19.8390   -0.0770    0.0000 C   0  0
   20.5540    0.3360    0.0000 C   0  0
   19.1240    0.3360    0.0000 C   0  0
   14.8380    0.3360    0.0000 C   0  0  2  0  0  0
   21.2680   -0.0770    0.0000 C   0  0
   18.4100   -0.0770    0.0000 C   0  0
   21.9820    0.3360    0.0000 C   0  0
   17.6960    0.3360    0.0000 C   0  0
   15.5520   -0.0770    0.0000 C   0  0
   14.8380    1.1610    0.0000 C   0  0
   21.2680   -0.9020    0.0000 C   0  0
   22.6970   -0.0770    0.0000 C   0  0
   16.9810   -0.0770    0.0000 C   0  0
   20.5540   -1.3140    0.0000 C   0  0
   21.9820   -1.3140    0.0000 C   0  0
   19.8390   -0.9020    0.0000 C   0  0
   22.6970   -0.9020    0.0000 C   0  0
   19.1240   -1.3140    0.0000 C   0  0
   18.4100   -0.9020    0.0000 C   0  0
   14.1230    2.3980    0.0000 C   0  0
   13.4090    2.8110    0.0000 C   0  0
   13.4090    3.6360    0.0000 C   0  0
   12.6940    4.0480    0.0000 C   0  0
   12.6940    4.8730    0.0000 C   0  0
   15.5520    6.5230    0.0000 C   0  0
   16.2670    6.1110    0.0000 C   0  0
   14.8380    6.1110    0.0000 C   0  0
   16.9810    6.5230    0.0000 C   0  0
   13.4090    5.2860    0.0000 C   0  0
   14.1230    4.8730    0.0000 C   0  0
   14.1230    6.5230    0.0000 C   0  0
   17.6960    6.1110    0.0000 C   0  0
   17.6960    5.2860    0.0000 C   0  0
   14.8380    5.2860    0.0000 C   0  0
   16.9810    4.8730    0.0000 C   0  0
   15.5520    4.8730    0.0000 C   0  0
   15.5520    4.0480    0.0000 C   0  0
   16.9810    4.0480    0.0000 C   0  0
   16.2670    3.6360    0.0000 C   0  0
  1 26  1  0
  1 30  1  0
  2 26  2  0
  3 35  1  0
  3 39  1  0
  4 36  1  0
  4 46  1  0
  5 39  2  0
  6 46  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 18  1  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 31  1  0
 29 32  1  0
 30 35  1  1
 30 36  1  0
 31 33  1  0
 32 34  1  0
 33 38  1  0
 34 39  1  0
 37 40  1  0
 37 41  1  0
 38 43  2  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 55  2  0
 51 52  1  0
 51 53  1  0
 52 54  1  0
 53 57  1  0
 54 58  1  0
 55 56  1  0
 56 60  1  0
 58 59  2  0
 59 61  1  0
 60 62  2  0
 61 64  1  0
 62 63  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010611

> <Source_Id>
HMDB05429
LMGL03010611

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13300

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   15.5200   -1.9020    0.0000 O   0  0
   16.9490   -1.0780    0.0000 O   0  0
   18.3780   -1.9020    0.0000 O   0  0
   14.8060   -3.1400    0.0000 O   0  0
   18.3780   -1.0780    0.0000 O   0  0
   19.0920   -3.1400    0.0000 O   0  0
    8.3750   -1.9020    0.0000 C   0  0
    9.0900   -2.3150    0.0000 C   0  0
    7.6610   -2.3150    0.0000 C   0  0
    9.8040   -1.9020    0.0000 C   0  0
    6.9460   -1.9020    0.0000 C   0  0
   10.5190   -2.3150    0.0000 C   0  0
    6.2320   -2.3150    0.0000 C   0  0
   11.2330   -1.9020    0.0000 C   0  0
    5.5180   -1.9020    0.0000 C   0  0
   11.9480   -2.3150    0.0000 C   0  0
    4.8030   -2.3150    0.0000 C   0  0
   12.6620   -1.9020    0.0000 C   0  0
    4.0880   -1.9020    0.0000 C   0  0
   13.3770   -2.3150    0.0000 C   0  0
    3.3740   -2.3150    0.0000 C   0  0
   14.0910   -1.9020    0.0000 C   0  0
    2.6600   -1.9020    0.0000 C   0  0
   14.8060   -2.3150    0.0000 C   0  0
   19.0920    1.8100    0.0000 C   0  0
   18.3780    1.3980    0.0000 C   0  0
   19.0920    2.6350    0.0000 C   0  0
   21.9500   -2.3150    0.0000 C   0  0
   22.6650   -1.9020    0.0000 C   0  0
   21.2360   -1.9020    0.0000 C   0  0
   18.3780    0.5720    0.0000 C   0  0
   19.8070    3.0480    0.0000 C   0  0
   23.3790   -2.3150    0.0000 C   0  0
   20.5210   -2.3150    0.0000 C   0  0
   16.9490   -1.9020    0.0000 C   0  0  1  0  0  0
   16.2340   -2.3150    0.0000 C   0  0
   17.6640    0.1600    0.0000 C   0  0
   19.8070    3.8720    0.0000 C   0  0
   24.0940   -1.9020    0.0000 C   0  0
   19.8070   -1.9020    0.0000 C   0  0
   17.6640   -2.3150    0.0000 C   0  0
   17.6640   -0.6650    0.0000 C   0  0
   20.5210    2.6350    0.0000 C   0  0
   20.5210    4.2850    0.0000 C   0  0
   23.3790   -3.1400    0.0000 C   0  0
   21.2360    3.0480    0.0000 C   0  0
   20.5210    1.8100    0.0000 C   0  0
   24.8080   -2.3150    0.0000 C   0  0
   22.6650   -3.5520    0.0000 C   0  0
   24.0940   -3.5520    0.0000 C   0  0
   19.0920   -2.3150    0.0000 C   0  0
   21.2360    3.8720    0.0000 C   0  0
   19.8070    1.3980    0.0000 C   0  0
   21.9500   -3.1400    0.0000 C   0  0
   24.8080   -3.1400    0.0000 C   0  0
   19.8070    0.5720    0.0000 C   0  0
   21.2360   -3.5520    0.0000 C   0  0
   19.0920    0.1600    0.0000 C   0  0
   20.5210   -3.1400    0.0000 C   0  0
  1 24  1  0
  1 36  1  0
  2 35  1  0
  2 42  1  0
  3 41  1  0
  3 51  1  0
  4 24  2  0
  5 42  2  0
  6 51  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 31  1  0
 27 32  1  0
 28 29  1  0
 28 30  1  0
 29 33  1  0
 30 34  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 36  1  6
 35 41  1  0
 37 42  1  0
 38 44  1  0
 39 48  1  0
 40 51  1  0
 43 46  1  0
 43 47  1  0
 44 52  2  0
 45 49  1  0
 45 50  1  0
 46 52  1  0
 47 53  1  0
 48 55  2  0
 49 54  1  0
 50 55  1  0
 53 56  1  0
 54 57  1  0
 56 58  1  0
 57 59  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/18:0)[iso3]
LMGL03010042

> <Source_Id>
HMDB05430
LMGL03010042

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/18:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13301

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   16.3790   -1.3670    0.0000 O   0  0
   17.8080   -0.5420    0.0000 O   0  0
   15.6650   -2.6040    0.0000 O   0  0
   19.2370   -1.3670    0.0000 O   0  0
   19.2370   -0.5420    0.0000 O   0  0
   19.9520   -2.6040    0.0000 O   0  0
    9.2340   -1.3670    0.0000 C   0  0
    8.5200   -1.7790    0.0000 C   0  0
    7.8060   -1.3670    0.0000 C   0  0
    9.9490   -1.7790    0.0000 C   0  0
    7.0910   -1.7790    0.0000 C   0  0
   10.6640   -1.3670    0.0000 C   0  0
    6.3770   -1.3670    0.0000 C   0  0
   11.3780   -1.7790    0.0000 C   0  0
    5.6620   -1.7790    0.0000 C   0  0
   12.0920   -1.3670    0.0000 C   0  0
    4.9480   -1.3670    0.0000 C   0  0
   12.8070   -1.7790    0.0000 C   0  0
    4.2330   -1.7790    0.0000 C   0  0
   13.5210   -1.3670    0.0000 C   0  0
    3.5190   -1.3670    0.0000 C   0  0
   14.2360   -1.7790    0.0000 C   0  0
    2.8040   -1.7790    0.0000 C   0  0
   14.9500   -1.3670    0.0000 C   0  0
    2.0900   -1.3670    0.0000 C   0  0
   15.6650   -1.7790    0.0000 C   0  0
   19.9520    2.3460    0.0000 C   0  0
   19.2370    1.9330    0.0000 C   0  0
   19.9520    3.1710    0.0000 C   0  0
   22.8100   -1.7790    0.0000 C   0  0
   23.5240   -1.3670    0.0000 C   0  0
   22.0950   -1.3670    0.0000 C   0  0
   19.2370    1.1080    0.0000 C   0  0
   20.6660    3.5830    0.0000 C   0  0
   17.8080   -1.3670    0.0000 C   0  0  1  0  0  0
   24.2380   -1.7790    0.0000 C   0  0
   21.3800   -1.7790    0.0000 C   0  0
   17.0940   -1.7790    0.0000 C   0  0
   18.5230    0.6960    0.0000 C   0  0
   20.6660    4.4080    0.0000 C   0  0
   24.9530   -1.3670    0.0000 C   0  0
   20.6660   -1.3670    0.0000 C   0  0
   18.5230   -1.7790    0.0000 C   0  0
   18.5230   -0.1290    0.0000 C   0  0
   21.3800    3.1710    0.0000 C   0  0
   21.3800    4.8210    0.0000 C   0  0
   24.2380   -2.6040    0.0000 C   0  0
   22.0950    3.5830    0.0000 C   0  0
   21.3800    2.3460    0.0000 C   0  0
   25.6670   -1.7790    0.0000 C   0  0
   19.9520   -1.7790    0.0000 C   0  0
   23.5240   -3.0170    0.0000 C   0  0
   24.9530   -3.0170    0.0000 C   0  0
   22.0950    4.4080    0.0000 C   0  0
   20.6660    1.9330    0.0000 C   0  0
   22.8100   -2.6040    0.0000 C   0  0
   25.6670   -2.6040    0.0000 C   0  0
   20.6660    1.1080    0.0000 C   0  0
   22.0950   -3.0170    0.0000 C   0  0
   19.9520    0.6960    0.0000 C   0  0
   21.3800   -2.6040    0.0000 C   0  0
  1 26  1  0
  1 38  1  0
  2 35  1  0
  2 44  1  0
  3 26  2  0
  4 43  1  0
  4 51  1  0
  5 44  2  0
  6 51  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 33  1  0
 29 34  1  0
 30 31  1  0
 30 32  1  0
 31 36  1  0
 32 37  1  0
 33 39  1  0
 34 40  1  0
 35 38  1  0
 35 43  1  6
 36 41  1  0
 37 42  1  0
 39 44  1  0
 40 46  1  0
 41 50  1  0
 42 51  1  0
 45 48  1  0
 45 49  1  0
 46 54  2  0
 47 52  1  0
 47 53  1  0
 48 54  1  0
 49 55  1  0
 50 57  2  0
 52 56  1  0
 53 57  1  0
 55 58  1  0
 56 59  1  0
 58 60  1  0
 59 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/20:0)[iso3]
LMGL03010113

> <Source_Id>
HMDB05431
LMGL03010113

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13302

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   26.6120  -12.8260    0.0000 O   0  0
   28.0410  -12.0010    0.0000 O   0  0
   25.1830  -12.0010    0.0000 O   0  0
   25.1830  -12.8260    0.0000 O   0  0
   28.7550  -10.7640    0.0000 O   0  0
   24.4680  -10.7640    0.0000 O   0  0
   24.4680  -15.7140    0.0000 C   0  0
   24.4680  -16.5390    0.0000 C   0  0
   25.1830  -15.3010    0.0000 C   0  0
   31.6130  -11.5890    0.0000 C   0  0
   21.6100  -11.5890    0.0000 C   0  0
   32.3270  -12.0010    0.0000 C   0  0
   20.8960  -12.0010    0.0000 C   0  0
   30.8980  -12.0010    0.0000 C   0  0
   22.3250  -12.0010    0.0000 C   0  0
   23.7540  -16.9510    0.0000 C   0  0
   25.1830  -14.4760    0.0000 C   0  0
   33.0420  -11.5890    0.0000 C   0  0
   20.1810  -11.5890    0.0000 C   0  0
   30.1840  -11.5890    0.0000 C   0  0
   23.0390  -11.5890    0.0000 C   0  0
   23.7540  -17.7760    0.0000 C   0  0
   25.8970  -14.0640    0.0000 C   0  0
   33.7560  -12.0010    0.0000 C   0  0
   19.4670  -12.0010    0.0000 C   0  0
   29.4700  -12.0010    0.0000 C   0  0
   23.7540  -12.0010    0.0000 C   0  0
   26.6120  -12.0010    0.0000 C   0  0
   23.0390  -16.5390    0.0000 C   0  0
   34.4710  -13.2390    0.0000 C   0  0
   20.1810  -10.7640    0.0000 C   0  0
   23.0390  -18.1890    0.0000 C   0  0
   23.0390  -15.7140    0.0000 C   0  0
   22.3250  -16.9510    0.0000 C   0  0
   27.3260  -11.5890    0.0000 C   0  0
   25.8970  -11.5890    0.0000 C   0  0
   34.4710  -14.0640    0.0000 C   0  0
   20.8960  -10.3510    0.0000 C   0  0
   34.4710  -11.5890    0.0000 C   0  0
   18.7520  -11.5890    0.0000 C   0  0
   25.8970  -13.2390    0.0000 C   0  0
   35.1850  -12.8260    0.0000 C   0  0
   19.4670  -10.3510    0.0000 C   0  0
   23.7540  -15.3010    0.0000 C   0  0
   22.3250  -17.7760    0.0000 C   0  0
   28.7550  -11.5890    0.0000 C   0  0
   24.4680  -11.5890    0.0000 C   0  0
   33.7560  -14.4760    0.0000 C   0  0
   21.6100  -10.7640    0.0000 C   0  0
   35.1850  -12.0010    0.0000 C   0  0
   18.7520  -10.7640    0.0000 C   0  0
   23.7540  -14.4760    0.0000 C   0  0
   33.7560  -15.3010    0.0000 C   0  0
   22.3250  -10.3510    0.0000 C   0  0
   24.4680  -14.0640    0.0000 C   0  0
   33.0420  -15.7140    0.0000 C   0  0
   23.0390  -10.7640    0.0000 C   0  0
  1 28  1  0
  1 41  1  0
  2 35  1  0
  2 46  1  0
  3 36  1  0
  3 47  1  0
  4 41  2  0
  5 46  2  0
  6 47  2  0
  7  8  1  0
  7  9  1  0
  8 16  1  0
  9 17  1  0
 10 12  1  0
 10 14  1  0
 11 13  1  0
 11 15  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 32  1  0
 23 41  1  0
 24 39  1  0
 25 40  1  0
 26 46  1  0
 27 47  1  0
 28 35  1  0
 28 36  1  0
 29 33  1  0
 29 34  1  0
 30 37  1  0
 30 42  1  0
 31 38  1  0
 31 43  1  0
 32 45  2  0
 33 44  1  0
 34 45  1  0
 37 48  1  0
 38 49  1  0
 39 50  2  0
 40 51  2  0
 42 50  1  0
 43 51  1  0
 44 52  1  0
 48 53  1  0
 49 54  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/16:1(9Z))[iso]
LMGL03010020

> <Source_Id>
HMDB05432
LMGL03010020

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/16:1(9Z))[iso]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13303

> <Molecular_Formula>
C51H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.68939

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   26.7670  -13.1410    0.0000 O   0  0
   28.1960  -12.3160    0.0000 O   0  0
   25.3380  -12.3160    0.0000 O   0  0
   25.3380  -13.1410    0.0000 O   0  0
   28.9110  -11.0780    0.0000 O   0  0
   24.6240  -11.0780    0.0000 O   0  0
   31.7690  -11.9030    0.0000 C   0  0
   32.4830  -12.3160    0.0000 C   0  0
   33.9120  -14.7910    0.0000 C   0  0
   34.6260  -14.3780    0.0000 C   0  0
   24.6240  -16.0280    0.0000 C   0  0
   31.0540  -12.3160    0.0000 C   0  0
   24.6240  -16.8530    0.0000 C   0  0
   33.1980  -11.9030    0.0000 C   0  0
   25.3380  -15.6160    0.0000 C   0  0
   21.7660  -11.9030    0.0000 C   0  0
   33.9120  -15.6160    0.0000 C   0  0
   34.6260  -13.5530    0.0000 C   0  0
   21.0520  -12.3160    0.0000 C   0  0
   22.4800  -12.3160    0.0000 C   0  0
   23.9090  -17.2660    0.0000 C   0  0
   30.3400  -11.9030    0.0000 C   0  0
   25.3380  -14.7910    0.0000 C   0  0
   20.3370  -11.9030    0.0000 C   0  0
   33.9120  -12.3160    0.0000 C   0  0
   33.1980  -16.0280    0.0000 C   0  0
   35.3410  -13.1410    0.0000 C   0  0
   23.1950  -11.9030    0.0000 C   0  0
   23.9090  -18.0910    0.0000 C   0  0
   26.0530  -14.3780    0.0000 C   0  0
   29.6250  -12.3160    0.0000 C   0  0
   19.6230  -12.3160    0.0000 C   0  0
   23.9090  -12.3160    0.0000 C   0  0
   33.1980  -16.8530    0.0000 C   0  0
   34.6260  -11.9030    0.0000 C   0  0
   35.3410  -12.3160    0.0000 C   0  0
   26.7670  -12.3160    0.0000 C   0  0  1  0  0  0
   23.1950  -16.8530    0.0000 C   0  0
   27.4820  -11.9030    0.0000 C   0  0
   23.1950  -18.5030    0.0000 C   0  0
   20.3370  -11.0780    0.0000 C   0  0
   26.0530  -11.9030    0.0000 C   0  0
   23.1950  -16.0280    0.0000 C   0  0
   22.4800  -17.2660    0.0000 C   0  0
   26.0530  -13.5530    0.0000 C   0  0
   18.9080  -11.9030    0.0000 C   0  0
   21.0520  -10.6660    0.0000 C   0  0
   19.6230  -10.6660    0.0000 C   0  0
   28.9110  -11.9030    0.0000 C   0  0
   24.6240  -11.9030    0.0000 C   0  0
   23.9090  -15.6160    0.0000 C   0  0
   22.4800  -18.0910    0.0000 C   0  0
   21.7660  -11.0780    0.0000 C   0  0
   18.9080  -11.0780    0.0000 C   0  0
   32.4830  -17.2660    0.0000 C   0  0
   23.9090  -14.7910    0.0000 C   0  0
   22.4800  -10.6660    0.0000 C   0  0
   24.6240  -14.3780    0.0000 C   0  0
   23.1950  -11.0780    0.0000 C   0  0
  1 37  1  0
  1 45  1  0
  2 39  1  0
  2 49  1  0
  3 42  1  0
  3 50  1  0
  4 45  2  0
  5 49  2  0
  6 50  2  0
  7  8  1  0
  7 12  1  0
  8 14  1  0
  9 10  1  0
  9 17  1  0
 10 18  1  0
 11 13  1  0
 11 15  1  0
 12 22  1  0
 13 21  1  0
 14 25  1  0
 15 23  1  0
 16 19  1  0
 16 20  1  0
 17 26  1  0
 18 27  1  0
 19 24  1  0
 20 28  1  0
 21 29  1  0
 22 31  1  0
 23 30  1  0
 24 32  1  0
 25 35  1  0
 26 34  1  0
 27 36  1  0
 28 33  1  0
 29 40  1  0
 30 45  1  0
 31 49  1  0
 32 46  1  0
 33 50  1  0
 34 55  1  0
 35 36  2  0
 37 39  1  0
 37 42  1  6
 38 43  1  0
 38 44  1  0
 40 52  2  0
 41 47  1  0
 41 48  1  0
 43 51  1  0
 44 52  1  0
 46 54  2  0
 47 53  1  0
 48 54  1  0
 51 56  1  0
 53 57  1  0
 56 58  1  0
 57 59  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/18:1(9Z))[iso3]
LMGL03010052

> <Source_Id>
HMDB05433
LMGL03010052

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13304

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   13.8520   -4.6220    0.0000 O   0  0
   15.2810   -3.7970    0.0000 O   0  0
   16.7100   -4.6220    0.0000 O   0  0
   13.1380   -5.8600    0.0000 O   0  0
   16.7100   -3.7970    0.0000 O   0  0
   17.4250   -5.8600    0.0000 O   0  0
    9.5660   -4.6220    0.0000 C   0  0
    8.8510   -5.0350    0.0000 C   0  0
   10.2800   -5.0350    0.0000 C   0  0
    8.1360   -4.6220    0.0000 C   0  0
   10.9940   -4.6220    0.0000 C   0  0
    7.4220   -5.0350    0.0000 C   0  0
   11.7090   -5.0350    0.0000 C   0  0
    6.7080   -4.6220    0.0000 C   0  0
    5.9930   -2.5600    0.0000 C   0  0
    6.7080   -2.1470    0.0000 C   0  0
    5.9930   -3.3850    0.0000 C   0  0
   12.4230   -4.6220    0.0000 C   0  0
    6.7080   -1.3220    0.0000 C   0  0
   17.4250   -0.9100    0.0000 C   0  0
   16.7100   -1.3220    0.0000 C   0  0
   17.4250   -0.0850    0.0000 C   0  0
    5.2790   -3.7970    0.0000 C   0  0
   20.2820   -5.0350    0.0000 C   0  0
   20.9970   -4.6220    0.0000 C   0  0
   19.5680   -4.6220    0.0000 C   0  0
   16.7100   -2.1470    0.0000 C   0  0
    7.4220   -0.9100    0.0000 C   0  0
   18.1390    0.3280    0.0000 C   0  0
    5.9930   -5.0350    0.0000 C   0  0
   21.7120   -5.0350    0.0000 C   0  0
   18.8540   -5.0350    0.0000 C   0  0
    5.2790   -4.6220    0.0000 C   0  0
   15.9960   -2.5600    0.0000 C   0  0
   18.1390    1.1530    0.0000 C   0  0
   22.4260   -4.6220    0.0000 C   0  0
   15.2810   -4.6220    0.0000 C   0  0  1  0  0  0
    7.4220   -0.0850    0.0000 C   0  0
   18.1390   -4.6220    0.0000 C   0  0
   13.1380   -5.0350    0.0000 C   0  0
   14.5670   -5.0350    0.0000 C   0  0
   15.9960   -5.0350    0.0000 C   0  0
   15.9960   -3.3850    0.0000 C   0  0
   18.8540   -0.0850    0.0000 C   0  0
   18.8540    1.5650    0.0000 C   0  0
   21.7120   -5.8600    0.0000 C   0  0
   19.5680    0.3280    0.0000 C   0  0
   18.8540   -0.9100    0.0000 C   0  0
   23.1400   -5.0350    0.0000 C   0  0
   20.9970   -6.2720    0.0000 C   0  0
   22.4260   -6.2720    0.0000 C   0  0
   17.4250   -5.0350    0.0000 C   0  0
    8.1360    0.3280    0.0000 C   0  0
   19.5680    1.1530    0.0000 C   0  0
   18.1390   -1.3220    0.0000 C   0  0
   20.2820   -5.8600    0.0000 C   0  0
   23.1400   -5.8600    0.0000 C   0  0
   18.1390   -2.1470    0.0000 C   0  0
   19.5680   -6.2720    0.0000 C   0  0
   17.4250   -2.5600    0.0000 C   0  0
   18.8540   -5.8600    0.0000 C   0  0
  1 40  1  0
  1 41  1  0
  2 37  1  0
  2 43  1  0
  3 42  1  0
  3 52  1  0
  4 40  2  0
  5 43  2  0
  6 52  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 18  1  0
 14 30  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 23  1  0
 18 40  1  0
 19 28  1  0
 20 21  1  0
 20 22  1  0
 21 27  1  0
 22 29  1  0
 23 33  1  0
 24 25  1  0
 24 26  1  0
 25 31  1  0
 26 32  1  0
 27 34  1  0
 28 38  1  0
 29 35  1  0
 30 33  2  0
 31 36  1  0
 32 39  1  0
 34 43  1  0
 35 45  1  0
 36 49  1  0
 37 41  1  6
 37 42  1  0
 38 53  1  0
 39 52  1  0
 44 47  1  0
 44 48  1  0
 45 54  2  0
 46 50  1  0
 46 51  1  0
 47 54  1  0
 48 55  1  0
 49 57  2  0
 50 56  1  0
 51 57  1  0
 55 58  1  0
 56 59  1  0
 58 60  1  0
 59 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/20:1(11Z))[iso3]
LMGL03010134

> <Source_Id>
HMDB05434
LMGL03010134

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13305

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   25.8540  -12.6440    0.0000 O   0  0
   27.2830  -11.8190    0.0000 O   0  0
   24.4250  -11.8190    0.0000 O   0  0
   24.4250  -12.6440    0.0000 O   0  0
   27.9970  -10.5820    0.0000 O   0  0
   23.7100  -10.5820    0.0000 O   0  0
   23.7100  -15.5320    0.0000 C   0  0
   23.7100  -16.3570    0.0000 C   0  0
   24.4250  -15.1190    0.0000 C   0  0
   30.8550  -11.4070    0.0000 C   0  0
   31.5690  -11.8190    0.0000 C   0  0
   30.1400  -11.8190    0.0000 C   0  0
   22.9960  -16.7690    0.0000 C   0  0
   24.4250  -14.2940    0.0000 C   0  0
   32.2840  -11.4070    0.0000 C   0  0
   29.4260  -11.4070    0.0000 C   0  0
   20.8520  -11.4070    0.0000 C   0  0
   21.5670  -11.8190    0.0000 C   0  0
   20.1380  -11.8190    0.0000 C   0  0
   22.9960  -17.5940    0.0000 C   0  0
   22.2810  -11.4070    0.0000 C   0  0
   25.1390  -13.8820    0.0000 C   0  0
   32.9980  -11.8190    0.0000 C   0  0
   19.4230  -11.4070    0.0000 C   0  0
   28.7120  -11.8190    0.0000 C   0  0
   25.8540  -11.8190    0.0000 C   0  0  2  0  0  0
   22.9960  -11.8190    0.0000 C   0  0
   18.7090  -11.8190    0.0000 C   0  0
   22.2810  -16.3570    0.0000 C   0  0
   22.2810  -18.0070    0.0000 C   0  0
   33.7130  -13.0570    0.0000 C   0  0
   22.2810  -15.5320    0.0000 C   0  0
   21.5670  -16.7690    0.0000 C   0  0
   33.7130  -13.8820    0.0000 C   0  0
   33.7130  -11.4070    0.0000 C   0  0
   26.5680  -11.4070    0.0000 C   0  0
   34.4270  -12.6440    0.0000 C   0  0
   25.1390  -13.0570    0.0000 C   0  0
   25.1390  -11.4070    0.0000 C   0  0
   22.9960  -15.1190    0.0000 C   0  0
   21.5670  -17.5940    0.0000 C   0  0
   27.9970  -11.4070    0.0000 C   0  0
   32.9980  -14.2940    0.0000 C   0  0
   34.4270  -11.8190    0.0000 C   0  0
   23.7100  -11.4070    0.0000 C   0  0
   22.9960  -14.2940    0.0000 C   0  0
   32.9980  -15.1190    0.0000 C   0  0
   17.9940  -11.4070    0.0000 C   0  0
   23.7100  -13.8820    0.0000 C   0  0
   17.9940  -10.5820    0.0000 C   0  0
   32.2840  -15.5320    0.0000 C   0  0
   18.7090  -10.1690    0.0000 C   0  0
   20.8520   -8.9320    0.0000 C   0  0
   20.1380   -9.3440    0.0000 C   0  0
   21.5670   -9.3440    0.0000 C   0  0
   18.7090   -9.3440    0.0000 C   0  0
   19.4230   -8.9320    0.0000 C   0  0
   22.2810   -8.9320    0.0000 C   0  0
   22.9960   -9.3440    0.0000 C   0  0
  1 26  1  0
  1 38  1  0
  2 36  1  0
  2 42  1  0
  3 39  1  0
  3 45  1  0
  4 38  2  0
  5 42  2  0
  6 45  2  0
  7  8  1  0
  7  9  1  0
  8 13  1  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 11 15  1  0
 12 16  1  0
 13 20  1  0
 14 22  1  0
 15 23  1  0
 16 25  1  0
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 24  1  0
 20 30  1  0
 21 27  1  0
 22 38  1  0
 23 35  1  0
 24 28  1  0
 25 42  1  0
 26 36  1  0
 26 39  1  1
 27 45  1  0
 28 48  1  0
 29 32  1  0
 29 33  1  0
 30 41  2  0
 31 34  1  0
 31 37  1  0
 32 40  1  0
 33 41  1  0
 34 43  1  0
 35 44  2  0
 37 44  1  0
 40 46  1  0
 43 47  1  0
 46 49  1  0
 47 51  1  0
 48 50  2  0
 50 52  1  0
 52 56  1  0
 53 54  1  0
 53 55  1  0
 54 57  1  0
 55 58  1  0
 56 57  2  0
 58 59  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]
LMGL03010064

> <Source_Id>
HMDB05435
LMGL03010064

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13306

> <Molecular_Formula>
C53H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   14.7190   -9.4600    0.0000 O   0  0
   12.5760   -9.8730    0.0000 O   0  0
   14.7190  -11.1100    0.0000 O   0  0
   15.4340  -10.6980    0.0000 O   0  0
   11.8610   -8.6350    0.0000 O   0  0
   14.0050  -12.3480    0.0000 O   0  0
   18.2920   -9.8730    0.0000 C   0  0
   19.0060   -9.4600    0.0000 C   0  0
    9.0040   -9.4600    0.0000 C   0  0
   17.5770   -9.4600    0.0000 C   0  0
    8.2890   -9.8730    0.0000 C   0  0
    9.7180   -9.8730    0.0000 C   0  0
   19.7200   -9.8730    0.0000 C   0  0
    7.5740   -9.4600    0.0000 C   0  0
   16.8630   -9.8730    0.0000 C   0  0
   10.4320   -9.4600    0.0000 C   0  0
   20.4350   -9.4600    0.0000 C   0  0
    6.8600   -9.8730    0.0000 C   0  0
   16.1480   -9.4600    0.0000 C   0  0
   11.1470   -9.8730    0.0000 C   0  0
   19.7200  -10.6980    0.0000 C   0  0
    7.5740   -8.6350    0.0000 C   0  0
   21.1500   -9.8730    0.0000 C   0  0
   19.0060  -11.1100    0.0000 C   0  0
   20.4350  -11.1100    0.0000 C   0  0
    8.2890   -8.2230    0.0000 C   0  0
    6.1460   -9.4600    0.0000 C   0  0
    6.8600   -8.2230    0.0000 C   0  0
   14.0050   -9.8730    0.0000 C   0  0  2  0  0  0
   18.2920  -10.6980    0.0000 C   0  0
   15.4340   -9.8730    0.0000 C   0  0
   21.1500  -10.6980    0.0000 C   0  0
    9.0040   -8.6350    0.0000 C   0  0
    6.1460   -8.6350    0.0000 C   0  0
   11.8610   -9.4600    0.0000 C   0  0
   13.2900   -9.4600    0.0000 C   0  0
   17.5770  -11.1100    0.0000 C   0  0
    9.7180   -8.2230    0.0000 C   0  0
   14.0050  -10.6980    0.0000 C   0  0
   16.8630  -10.6980    0.0000 C   0  0
   10.4320   -8.6350    0.0000 C   0  0
   14.7190  -11.9350    0.0000 C   0  0
   15.4340  -12.3480    0.0000 C   0  0
   15.4340  -13.1730    0.0000 C   0  0
   16.1480  -13.5850    0.0000 C   0  0
   13.2900  -16.0600    0.0000 C   0  0
   12.5760  -15.6480    0.0000 C   0  0
   14.0050  -15.6480    0.0000 C   0  0
   11.8610  -16.0600    0.0000 C   0  0
   16.1480  -14.4100    0.0000 C   0  0
   14.7190  -16.0600    0.0000 C   0  0
   11.1470  -15.6480    0.0000 C   0  0
   15.4340  -14.8230    0.0000 C   0  0
   14.7190  -14.4100    0.0000 C   0  0
   11.1470  -14.8230    0.0000 C   0  0
   11.8610  -14.4100    0.0000 C   0  0
   14.0050  -14.8230    0.0000 C   0  0
   11.8610  -13.5850    0.0000 C   0  0
   13.2900  -13.5850    0.0000 C   0  0
   13.2900  -14.4100    0.0000 C   0  0
   12.5760  -13.1730    0.0000 C   0  0
 29  1  1  1
  1 31  1  0
  2 35  1  0
  2 36  1  0
  3 39  1  0
  3 42  1  0
  4 31  2  0
  5 35  2  0
  6 42  2  0
  7  8  1  0
  7 10  1  0
  8 13  1  0
  9 11  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 23  1  0
 18 27  1  0
 19 31  1  0
 20 35  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 22 28  1  0
 23 32  2  0
 24 30  1  0
 25 32  1  0
 26 33  1  0
 27 34  2  0
 28 34  1  0
 29 36  1  0
 29 39  1  0
 30 37  1  0
 33 38  1  0
 37 40  1  0
 38 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 50  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 51  1  0
 49 52  1  0
 50 53  2  0
 52 55  2  0
 53 54  1  0
 54 57  1  0
 55 56  1  0
 56 58  1  0
 57 60  2  0
 58 61  2  0
 59 60  1  0
 59 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010214

> <Source_Id>
HMDB05436
LMGL03010214

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13307

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   16.3240   -2.2180    0.0000 O   0  0
   17.7530   -1.3930    0.0000 O   0  0
   15.6100   -3.4560    0.0000 O   0  0
   19.1820   -2.2180    0.0000 O   0  0
   19.1820   -1.3930    0.0000 O   0  0
   19.8960   -3.4560    0.0000 O   0  0
    8.4650   -2.6300    0.0000 C   0  0
    9.1790   -2.2180    0.0000 C   0  0
    7.7500   -2.2180    0.0000 C   0  0
    9.8940   -2.6300    0.0000 C   0  0
    7.0360   -2.6300    0.0000 C   0  0
   10.6080   -2.2180    0.0000 C   0  0
    6.3210   -2.2180    0.0000 C   0  0
   11.3230   -2.6300    0.0000 C   0  0
    5.6070   -2.6300    0.0000 C   0  0
   12.0370   -2.2180    0.0000 C   0  0
    4.8920   -2.2180    0.0000 C   0  0
   12.7520   -2.6300    0.0000 C   0  0
    4.1780   -2.6300    0.0000 C   0  0
   13.4660   -2.2180    0.0000 C   0  0
    3.4640   -2.2180    0.0000 C   0  0
   14.1800   -2.6300    0.0000 C   0  0
    2.7490   -2.6300    0.0000 C   0  0
   14.8950   -2.2180    0.0000 C   0  0
    2.0340   -2.2180    0.0000 C   0  0
   15.6100   -2.6300    0.0000 C   0  0
   19.8960    1.4940    0.0000 C   0  0
   19.8960    2.3200    0.0000 C   0  0
   19.1820    1.0820    0.0000 C   0  0
   20.6110    2.7320    0.0000 C   0  0
   21.3250    1.4940    0.0000 C   0  0
   20.6110    1.0820    0.0000 C   0  0
   19.1820    0.2570    0.0000 C   0  0
   22.7540   -2.6300    0.0000 C   0  0
   21.3250    2.3200    0.0000 C   0  0
   20.6110    0.2570    0.0000 C   0  0
   23.4690   -2.2180    0.0000 C   0  0
   22.0400   -2.2180    0.0000 C   0  0
   17.7530   -2.2180    0.0000 C   0  0  1  0  0  0
   20.6110    3.5570    0.0000 C   0  0
   17.0380   -2.6300    0.0000 C   0  0
   24.1830   -2.6300    0.0000 C   0  0
   22.0400    2.7320    0.0000 C   0  0
   21.3250   -2.6300    0.0000 C   0  0
   19.8960   -0.1560    0.0000 C   0  0
   18.4670   -0.1560    0.0000 C   0  0
   20.6110   -2.2180    0.0000 C   0  0
   24.8980   -2.2180    0.0000 C   0  0
   18.4670   -2.6300    0.0000 C   0  0
   21.3250    3.9700    0.0000 C   0  0
   22.0400    3.5570    0.0000 C   0  0
   19.8960   -0.9800    0.0000 C   0  0
   18.4670   -0.9800    0.0000 C   0  0
   19.8960   -2.6300    0.0000 C   0  0
   24.1830   -3.4560    0.0000 C   0  0
   25.6120   -2.6300    0.0000 C   0  0
   23.4690   -3.8680    0.0000 C   0  0
   24.8980   -3.8680    0.0000 C   0  0
   20.6110   -1.3930    0.0000 C   0  0
   22.7540   -3.4560    0.0000 C   0  0
   25.6120   -3.4560    0.0000 C   0  0
   22.0400   -3.8680    0.0000 C   0  0
   21.3250   -3.4560    0.0000 C   0  0
  1 26  1  0
  1 41  1  0
  2 39  1  0
  2 53  1  0
  3 26  2  0
  4 49  1  0
  4 54  1  0
  5 53  2  0
  6 54  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 29 33  1  0
 30 40  1  0
 31 32  1  0
 31 35  1  0
 32 36  1  0
 33 46  1  0
 34 37  1  0
 34 38  1  0
 35 43  1  0
 36 45  1  0
 37 42  1  0
 38 44  1  0
 39 41  1  6
 39 49  1  0
 40 50  1  0
 42 48  1  0
 43 51  1  0
 44 47  1  0
 45 52  1  0
 46 53  1  0
 47 54  1  0
 48 56  1  0
 50 51  2  0
 52 59  1  0
 55 57  1  0
 55 58  1  0
 56 61  2  0
 57 60  1  0
 58 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:1(9Z)/20:0)[iso6]
LMGL03010231

> <Source_Id>
HMDB05437
LMGL03010231

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:1(9Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13308

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   26.7400  -13.9770    0.0000 O   0  0
   28.1690  -13.1520    0.0000 O   0  0
   25.3110  -13.1520    0.0000 O   0  0
   25.3110  -13.9770    0.0000 O   0  0
   28.8840  -11.9150    0.0000 O   0  0
   24.5970  -11.9150    0.0000 O   0  0
   24.5970  -16.8650    0.0000 C   0  0
   24.5970  -17.6900    0.0000 C   0  0
   31.7420  -12.7400    0.0000 C   0  0
   25.3110  -16.4520    0.0000 C   0  0
   32.4560  -13.1520    0.0000 C   0  0
   23.1680  -16.8650    0.0000 C   0  0
   23.8820  -16.4520    0.0000 C   0  0
   23.8820  -18.1020    0.0000 C   0  0
   33.8850  -15.6270    0.0000 C   0  0
   34.6000  -15.2150    0.0000 C   0  0
   31.0270  -13.1520    0.0000 C   0  0
   33.1700  -12.7400    0.0000 C   0  0
   23.1680  -17.6900    0.0000 C   0  0
   23.8820  -15.6270    0.0000 C   0  0
   21.7390  -12.7400    0.0000 C   0  0
   33.8850  -16.4520    0.0000 C   0  0
   34.6000  -14.3900    0.0000 C   0  0
   25.3110  -15.6270    0.0000 C   0  0
   21.0240  -13.1520    0.0000 C   0  0
   22.4540  -13.1520    0.0000 C   0  0
   30.3130  -12.7400    0.0000 C   0  0
   23.8820  -18.9270    0.0000 C   0  0
   33.8850  -13.1520    0.0000 C   0  0
   20.3100  -12.7400    0.0000 C   0  0
   22.4540  -18.1020    0.0000 C   0  0
   24.5970  -15.2150    0.0000 C   0  0
   33.1700  -16.8650    0.0000 C   0  0
   35.3140  -13.9770    0.0000 C   0  0
   23.1680  -12.7400    0.0000 C   0  0
   26.0260  -15.2150    0.0000 C   0  0
   29.5980  -13.1520    0.0000 C   0  0
   19.5960  -13.1520    0.0000 C   0  0
   23.1680  -19.3400    0.0000 C   0  0
   22.4540  -18.9270    0.0000 C   0  0
   24.5970  -14.3900    0.0000 C   0  0
   23.8820  -13.1520    0.0000 C   0  0
   33.1700  -17.6900    0.0000 C   0  0
   34.6000  -12.7400    0.0000 C   0  0
   35.3140  -13.1520    0.0000 C   0  0
   26.7400  -13.1520    0.0000 C   0  0  1  0  0  0
   26.0260  -14.3900    0.0000 C   0  0
   27.4550  -12.7400    0.0000 C   0  0
   26.0260  -12.7400    0.0000 C   0  0
   20.3100  -11.9150    0.0000 C   0  0
   18.8810  -12.7400    0.0000 C   0  0
   21.0240  -11.5020    0.0000 C   0  0
   19.5960  -11.5020    0.0000 C   0  0
   28.8840  -12.7400    0.0000 C   0  0
   24.5970  -12.7400    0.0000 C   0  0
   21.7390  -11.9150    0.0000 C   0  0
   23.8820  -13.9770    0.0000 C   0  0
   32.4560  -18.1020    0.0000 C   0  0
   18.8810  -11.9150    0.0000 C   0  0
   22.4540  -11.5020    0.0000 C   0  0
   23.1680  -11.9150    0.0000 C   0  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 54  1  0
  3 49  1  0
  3 55  1  0
  4 47  2  0
  5 54  2  0
  6 55  2  0
  7  8  1  0
  7 10  1  0
  8 14  1  0
  9 11  1  0
  9 17  1  0
 10 24  1  0
 11 18  1  0
 12 13  1  0
 12 19  1  0
 13 20  1  0
 14 28  1  0
 15 16  1  0
 15 22  1  0
 16 23  1  0
 17 27  1  0
 18 29  1  0
 19 31  1  0
 20 32  1  0
 21 25  1  0
 21 26  1  0
 22 33  1  0
 23 34  1  0
 24 36  1  0
 25 30  1  0
 26 35  1  0
 27 37  1  0
 28 39  1  0
 29 44  1  0
 30 38  1  0
 31 40  1  0
 32 41  1  0
 33 43  1  0
 34 45  1  0
 35 42  1  0
 36 47  1  0
 37 54  1  0
 38 51  1  0
 39 40  2  0
 41 57  1  0
 42 55  1  0
 43 58  1  0
 44 45  2  0
 46 48  1  6
 46 49  1  0
 50 52  1  0
 50 53  1  0
 51 59  2  0
 52 56  1  0
 53 59  1  0
 56 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:1(9Z)/18:1(9Z))[iso3]
LMGL03010118

> <Source_Id>
HMDB05438
LMGL03010118

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:1(9Z)/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13309

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   13.8140   -5.4600    0.0000 O   0  0
   15.2430   -4.6360    0.0000 O   0  0
   16.6720   -5.4600    0.0000 O   0  0
   13.0990   -6.6980    0.0000 O   0  0
   16.6720   -4.6360    0.0000 O   0  0
   17.3860   -6.6980    0.0000 O   0  0
    9.5270   -5.4600    0.0000 C   0  0
    8.8120   -5.8730    0.0000 C   0  0
   10.2410   -5.8730    0.0000 C   0  0
    8.0980   -5.4600    0.0000 C   0  0
   10.9560   -5.4600    0.0000 C   0  0
    7.3840   -5.8730    0.0000 C   0  0
   11.6700   -5.8730    0.0000 C   0  0
    6.6690   -5.4600    0.0000 C   0  0
    5.9550   -3.3980    0.0000 C   0  0
   17.3860   -1.7480    0.0000 C   0  0
    6.6690   -2.9860    0.0000 C   0  0
   17.3860   -0.9230    0.0000 C   0  0
    5.9550   -4.2230    0.0000 C   0  0
   16.6720   -2.1600    0.0000 C   0  0
   12.3850   -5.4600    0.0000 C   0  0
    6.6690   -2.1600    0.0000 C   0  0
   18.1010   -0.5100    0.0000 C   0  0
   18.8150   -1.7480    0.0000 C   0  0
   18.1010   -2.1600    0.0000 C   0  0
    5.2400   -4.6360    0.0000 C   0  0
   18.8150   -0.9230    0.0000 C   0  0
   18.1010   -2.9860    0.0000 C   0  0
   16.6720   -2.9860    0.0000 C   0  0
   20.2440   -5.8730    0.0000 C   0  0
   20.9580   -5.4600    0.0000 C   0  0
   19.5300   -5.4600    0.0000 C   0  0
    5.9550   -5.8730    0.0000 C   0  0
    7.3840   -1.7480    0.0000 C   0  0
   18.1010    0.3140    0.0000 C   0  0
   19.5300   -0.5100    0.0000 C   0  0
   21.6730   -5.8730    0.0000 C   0  0
   17.3860   -3.3980    0.0000 C   0  0
   18.8150   -5.8730    0.0000 C   0  0
    5.2400   -5.4600    0.0000 C   0  0
   15.9570   -3.3980    0.0000 C   0  0
   15.2430   -5.4600    0.0000 C   0  0  1  0  0  0
    7.3840   -0.9230    0.0000 C   0  0
   22.3870   -5.4600    0.0000 C   0  0
   18.8150    0.7270    0.0000 C   0  0
   13.0990   -5.8730    0.0000 C   0  0
   18.1010   -5.4600    0.0000 C   0  0
   19.5300    0.3140    0.0000 C   0  0
   17.3860   -4.2230    0.0000 C   0  0
   14.5280   -5.8730    0.0000 C   0  0
   15.9570   -5.8730    0.0000 C   0  0
   15.9570   -4.2230    0.0000 C   0  0
   21.6730   -6.6980    0.0000 C   0  0
   23.1020   -5.8730    0.0000 C   0  0
   20.9580   -7.1100    0.0000 C   0  0
   22.3870   -7.1100    0.0000 C   0  0
   17.3860   -5.8730    0.0000 C   0  0
    8.0980   -0.5100    0.0000 C   0  0
   18.1010   -4.6360    0.0000 C   0  0
   20.2440   -6.6980    0.0000 C   0  0
   23.1020   -6.6980    0.0000 C   0  0
   19.5300   -7.1100    0.0000 C   0  0
   18.8150   -6.6980    0.0000 C   0  0
  1 46  1  0
  1 50  1  0
  2 42  1  0
  2 52  1  0
  3 51  1  0
  3 57  1  0
  4 46  2  0
  5 52  2  0
  6 57  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 21  1  0
 14 33  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 20  1  0
 17 22  1  0
 18 23  1  0
 19 26  1  0
 20 29  1  0
 21 46  1  0
 22 34  1  0
 23 35  1  0
 24 25  1  0
 24 27  1  0
 25 28  1  0
 26 40  1  0
 27 36  1  0
 28 38  1  0
 29 41  1  0
 30 31  1  0
 30 32  1  0
 31 37  1  0
 32 39  1  0
 33 40  2  0
 34 43  1  0
 35 45  1  0
 36 48  1  0
 37 44  1  0
 38 49  1  0
 39 47  1  0
 41 52  1  0
 42 50  1  0
 42 51  1  6
 43 58  1  0
 44 54  1  0
 45 48  2  0
 47 57  1  0
 49 59  1  0
 53 55  1  0
 53 56  1  0
 54 61  2  0
 55 60  1  0
 56 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6]
LMGL03010268

> <Source_Id>
HMDB05439
LMGL03010268

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13310

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   25.8260  -13.4970    0.0000 O   0  0
   27.2550  -12.6720    0.0000 O   0  0
   24.3970  -12.6720    0.0000 O   0  0
   24.3970  -13.4970    0.0000 O   0  0
   27.9690  -11.4340    0.0000 O   0  0
   23.6820  -11.4340    0.0000 O   0  0
   23.6820  -16.3840    0.0000 C   0  0
   23.6820  -17.2100    0.0000 C   0  0
   24.3970  -15.9720    0.0000 C   0  0
   22.2540  -16.3840    0.0000 C   0  0
   22.9680  -15.9720    0.0000 C   0  0
   22.9680  -17.6220    0.0000 C   0  0
   22.2540  -17.2100    0.0000 C   0  0
   22.9680  -15.1470    0.0000 C   0  0
   30.8270  -12.2600    0.0000 C   0  0
   24.3970  -15.1470    0.0000 C   0  0
   31.5420  -12.6720    0.0000 C   0  0
   30.1130  -12.6720    0.0000 C   0  0
   22.9680  -18.4470    0.0000 C   0  0
   32.2560  -12.2600    0.0000 C   0  0
   21.5390  -17.6220    0.0000 C   0  0
   23.6820  -14.7340    0.0000 C   0  0
   29.3980  -12.2600    0.0000 C   0  0
   20.8250  -12.2600    0.0000 C   0  0
   21.5390  -12.6720    0.0000 C   0  0
   20.1100  -12.6720    0.0000 C   0  0
   25.1120  -14.7340    0.0000 C   0  0
   22.2540  -12.2600    0.0000 C   0  0
   32.9710  -12.6720    0.0000 C   0  0
   22.2540  -18.8600    0.0000 C   0  0
   19.3960  -12.2600    0.0000 C   0  0
   21.5390  -18.4470    0.0000 C   0  0
   23.6820  -13.9100    0.0000 C   0  0
   28.6840  -12.6720    0.0000 C   0  0
   25.8260  -12.6720    0.0000 C   0  0  2  0  0  0
   22.9680  -12.6720    0.0000 C   0  0
   18.6810  -12.6720    0.0000 C   0  0
   25.1120  -13.9100    0.0000 C   0  0
   33.6850  -13.9100    0.0000 C   0  0
   26.5400  -12.2600    0.0000 C   0  0
   33.6850  -12.2600    0.0000 C   0  0
   33.6850  -14.7340    0.0000 C   0  0
   25.1120  -12.2600    0.0000 C   0  0
   34.4000  -13.4970    0.0000 C   0  0
   27.9690  -12.2600    0.0000 C   0  0
   32.9710  -15.1470    0.0000 C   0  0
   22.9680  -13.4970    0.0000 C   0  0
   34.4000  -12.6720    0.0000 C   0  0
   23.6820  -12.2600    0.0000 C   0  0
   32.9710  -15.9720    0.0000 C   0  0
   17.9670  -12.2600    0.0000 C   0  0
   17.9670  -11.4340    0.0000 C   0  0
   32.2560  -16.3840    0.0000 C   0  0
   18.6810  -11.0220    0.0000 C   0  0
   20.8250   -9.7840    0.0000 C   0  0
   20.1100  -10.1970    0.0000 C   0  0
   18.6810  -10.1970    0.0000 C   0  0
   21.5390  -10.1970    0.0000 C   0  0
   19.3960   -9.7840    0.0000 C   0  0
   22.2540   -9.7840    0.0000 C   0  0
   22.9680  -10.1970    0.0000 C   0  0
  1 35  1  0
  1 38  1  0
  2 40  1  0
  2 45  1  0
  3 43  1  0
  3 49  1  0
  4 38  2  0
  5 45  2  0
  6 49  2  0
  7  8  1  0
  7  9  1  0
  8 12  1  0
  9 16  1  0
 10 11  1  0
 10 13  1  0
 11 14  1  0
 12 19  1  0
 13 21  1  0
 14 22  1  0
 15 17  1  0
 15 18  1  0
 16 27  1  0
 17 20  1  0
 18 23  1  0
 19 30  1  0
 20 29  1  0
 21 32  1  0
 22 33  1  0
 23 34  1  0
 24 25  1  0
 24 26  1  0
 25 28  1  0
 26 31  1  0
 27 38  1  0
 28 36  1  0
 29 41  1  0
 30 32  2  0
 31 37  1  0
 33 47  1  0
 34 45  1  0
 35 40  1  1
 35 43  1  0
 36 49  1  0
 37 51  1  0
 39 42  1  0
 39 44  1  0
 41 48  2  0
 42 46  1  0
 44 48  1  0
 46 50  1  0
 50 53  1  0
 51 52  2  0
 52 54  1  0
 54 57  1  0
 55 56  1  0
 55 58  1  0
 56 59  1  0
 57 59  2  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]
LMGL03010142

> <Source_Id>
HMDB05440
LMGL03010142

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13311

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   14.6560  -10.3610    0.0000 O   0  0
   12.5120  -10.7730    0.0000 O   0  0
   14.6560  -12.0110    0.0000 O   0  0
   15.3700  -11.5980    0.0000 O   0  0
   11.7980   -9.5360    0.0000 O   0  0
   13.9410  -13.2480    0.0000 O   0  0
   18.2280  -10.7730    0.0000 C   0  0
   18.9420  -10.3610    0.0000 C   0  0
   18.2280  -11.5980    0.0000 C   0  0
   18.9420  -12.0110    0.0000 C   0  0
   17.5140  -10.3610    0.0000 C   0  0
   19.6570  -10.7730    0.0000 C   0  0
   17.5140  -12.0110    0.0000 C   0  0
   19.6570  -11.5980    0.0000 C   0  0
    8.9400  -10.3610    0.0000 C   0  0
    8.2260  -10.7730    0.0000 C   0  0
   16.7990  -10.7730    0.0000 C   0  0
    9.6540  -10.7730    0.0000 C   0  0
   20.3720  -10.3610    0.0000 C   0  0
   16.7990  -11.5980    0.0000 C   0  0
   20.3720  -12.0110    0.0000 C   0  0
    7.5110  -10.3610    0.0000 C   0  0
   10.3690  -10.3610    0.0000 C   0  0
   16.0850  -10.3610    0.0000 C   0  0
    6.7960  -10.7730    0.0000 C   0  0
   21.0860  -10.7730    0.0000 C   0  0
   16.0850  -12.0110    0.0000 C   0  0
   21.0860  -11.5980    0.0000 C   0  0
   11.0830  -10.7730    0.0000 C   0  0
    7.5110   -9.5360    0.0000 C   0  0
    8.2260   -9.1230    0.0000 C   0  0
    6.0820  -10.3610    0.0000 C   0  0
    6.7960   -9.1230    0.0000 C   0  0
   13.9410  -10.7730    0.0000 C   0  0  2  0  0  0
   15.3700  -10.7730    0.0000 C   0  0
    8.9400   -9.5360    0.0000 C   0  0
   16.0850  -12.8360    0.0000 C   0  0
    6.0820   -9.5360    0.0000 C   0  0
   11.7980  -10.3610    0.0000 C   0  0
   13.2270  -10.3610    0.0000 C   0  0
    9.6540   -9.1230    0.0000 C   0  0
   13.9410  -11.5980    0.0000 C   0  0
   10.3690   -9.5360    0.0000 C   0  0
   14.6560  -12.8360    0.0000 C   0  0
   15.3700  -13.2480    0.0000 C   0  0
   15.3700  -14.0730    0.0000 C   0  0
   16.0850  -14.4860    0.0000 C   0  0
   13.2270  -16.9610    0.0000 C   0  0
   12.5120  -16.5480    0.0000 C   0  0
   13.9410  -16.5480    0.0000 C   0  0
   11.7980  -16.9610    0.0000 C   0  0
   16.0850  -15.3110    0.0000 C   0  0
   14.6560  -16.9610    0.0000 C   0  0
   11.0830  -16.5480    0.0000 C   0  0
   15.3700  -15.7230    0.0000 C   0  0
   14.6560  -15.3110    0.0000 C   0  0
   11.0830  -15.7230    0.0000 C   0  0
   11.7980  -15.3110    0.0000 C   0  0
   13.9410  -15.7230    0.0000 C   0  0
   11.7980  -14.4860    0.0000 C   0  0
   13.2270  -14.4860    0.0000 C   0  0
   13.2270  -15.3110    0.0000 C   0  0
   12.5120  -14.0730    0.0000 C   0  0
 34  1  1  1
  1 35  1  0
  2 39  1  0
  2 40  1  0
  3 42  1  0
  3 44  1  0
  4 35  2  0
  5 39  2  0
  6 44  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 17  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 15 16  1  0
 15 18  1  0
 16 22  1  0
 17 24  1  0
 18 23  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 22 25  1  0
 23 29  1  0
 24 35  1  0
 25 32  1  0
 26 28  2  0
 27 37  1  0
 29 39  1  0
 30 31  1  0
 30 33  1  0
 31 36  1  0
 32 38  2  0
 33 38  1  0
 34 40  1  0
 34 42  1  0
 36 41  1  0
 41 43  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 52  1  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 53  1  0
 51 54  1  0
 52 55  2  0
 54 57  2  0
 55 56  1  0
 56 59  1  0
 57 58  1  0
 58 60  1  0
 59 62  2  0
 60 63  2  0
 61 62  1  0
 61 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010400

> <Source_Id>
HMDB05441
LMGL03010400

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13312

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   15.1320  -11.3780    0.0000 O   0  0
   12.9880  -11.7900    0.0000 O   0  0
   15.1320  -13.0280    0.0000 O   0  0
   15.8460  -12.6150    0.0000 O   0  0
   12.2740  -10.5520    0.0000 O   0  0
   14.4170  -14.2650    0.0000 O   0  0
   19.4180  -11.3780    0.0000 C   0  0
   20.1330  -11.7900    0.0000 C   0  0
    8.7010  -11.7900    0.0000 C   0  0
   18.7040  -11.7900    0.0000 C   0  0
    7.9870  -11.3780    0.0000 C   0  0
    9.4160  -11.3780    0.0000 C   0  0
   20.8470  -11.3780    0.0000 C   0  0
    7.2720  -11.7900    0.0000 C   0  0
   17.9890  -11.3780    0.0000 C   0  0
   10.1300  -11.7900    0.0000 C   0  0
   21.5620  -11.7900    0.0000 C   0  0
    6.5580  -11.3780    0.0000 C   0  0
   17.2750  -11.7900    0.0000 C   0  0
   10.8450  -11.3780    0.0000 C   0  0
   22.2760  -11.3780    0.0000 C   0  0
    5.8430  -11.7900    0.0000 C   0  0
   16.5600  -11.3780    0.0000 C   0  0
   20.8470  -13.0280    0.0000 C   0  0
    7.2720  -10.1400    0.0000 C   0  0
   20.1330  -12.6150    0.0000 C   0  0
    7.9870  -10.5520    0.0000 C   0  0
   21.5620  -12.6150    0.0000 C   0  0
    6.5580  -10.5520    0.0000 C   0  0
   11.5590  -11.7900    0.0000 C   0  0
   19.4180  -13.0280    0.0000 C   0  0
    8.7010  -10.1400    0.0000 C   0  0
   22.2760  -13.0280    0.0000 C   0  0
    5.8430  -10.1400    0.0000 C   0  0
   16.5600  -16.3280    0.0000 C   0  0
   17.2750  -16.7400    0.0000 C   0  0
   16.5600  -15.5020    0.0000 C   0  0
   22.9910  -11.7900    0.0000 C   0  0
    5.1290  -11.3780    0.0000 C   0  0
   18.7040  -12.6150    0.0000 C   0  0
    9.4160  -10.5520    0.0000 C   0  0
   22.9910  -12.6150    0.0000 C   0  0
   17.2750  -17.5650    0.0000 C   0  0
   14.4170  -11.7900    0.0000 C   0  0  1  0  0  0
   15.8460  -15.0900    0.0000 C   0  0
    5.1290  -10.5520    0.0000 C   0  0
   15.8460  -11.7900    0.0000 C   0  0
   12.2740  -11.3780    0.0000 C   0  0
   13.7030  -11.3780    0.0000 C   0  0
   17.9890  -13.0280    0.0000 C   0  0
   10.1300  -10.1400    0.0000 C   0  0
   17.9890  -17.9780    0.0000 C   0  0
   15.8460  -14.2650    0.0000 C   0  0
   14.4170  -12.6150    0.0000 C   0  0
   16.5600  -17.9780    0.0000 C   0  0
   15.1320  -13.8520    0.0000 C   0  0
   17.9890  -18.8020    0.0000 C   0  0
   16.5600  -18.8020    0.0000 C   0  0
   15.8460  -17.5650    0.0000 C   0  0
   17.2750  -12.6150    0.0000 C   0  0
   10.8450  -10.5520    0.0000 C   0  0
   17.2750  -19.2150    0.0000 C   0  0
   15.8460  -16.7400    0.0000 C   0  0
   15.1320  -16.3280    0.0000 C   0  0
   15.1320  -15.5020    0.0000 C   0  0
 44  1  1  6
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 54  1  0
  3 56  1  0
  4 47  2  0
  5 48  2  0
  6 56  2  0
  7  8  1  0
  7 10  1  0
  8 13  1  0
  9 11  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 30  1  0
 21 38  1  0
 22 39  1  0
 23 47  1  0
 24 26  1  0
 24 28  1  0
 25 27  1  0
 25 29  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  0
 30 48  1  0
 31 40  1  0
 32 41  1  0
 33 42  1  0
 34 46  1  0
 35 36  1  0
 35 37  1  0
 36 43  1  0
 37 45  1  0
 38 42  2  0
 39 46  2  0
 40 50  1  0
 41 51  1  0
 43 52  1  0
 44 49  1  0
 44 54  1  0
 45 53  1  0
 50 60  1  0
 51 61  1  0
 52 57  1  0
 53 56  1  0
 55 58  1  0
 55 59  1  0
 57 62  2  0
 58 62  1  0
 59 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/20:1(11Z)/20:1(11Z))[iso3]
LMGL03010479

> <Source_Id>
HMDB05442
LMGL03010479

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/20:1(11Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13313

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   13.3540   -6.9660    0.0000 O   0  0
   15.4980   -6.5530    0.0000 O   0  0
   12.6400   -5.7280    0.0000 O   0  0
   13.3540   -5.3160    0.0000 O   0  0
   16.2120   -7.7910    0.0000 O   0  0
   14.0690   -4.0780    0.0000 O   0  0
    9.0680   -6.9660    0.0000 C   0  0
    8.3530   -6.5530    0.0000 C   0  0
    9.7820   -6.5530    0.0000 C   0  0
    7.6390   -6.9660    0.0000 C   0  0
   10.4960   -6.9660    0.0000 C   0  0
    6.9240   -6.5530    0.0000 C   0  0
   11.2110   -6.5530    0.0000 C   0  0
    6.2100   -6.9660    0.0000 C   0  0
    7.6390   -5.3160    0.0000 C   0  0
    8.3530   -5.7280    0.0000 C   0  0
    6.9240   -5.7280    0.0000 C   0  0
   11.9260   -6.9660    0.0000 C   0  0
    9.0680   -5.3160    0.0000 C   0  0
    6.2100   -5.3160    0.0000 C   0  0
   19.0700   -6.9660    0.0000 C   0  0
   19.7850   -6.5530    0.0000 C   0  0
    5.4950   -6.5530    0.0000 C   0  0
    9.7820   -5.7280    0.0000 C   0  0
   18.3560   -6.5530    0.0000 C   0  0
    5.4950   -5.7280    0.0000 C   0  0
   20.4990   -6.9660    0.0000 C   0  0
   17.6410   -6.9660    0.0000 C   0  0
   10.4960   -5.3160    0.0000 C   0  0
   21.2140   -6.5530    0.0000 C   0  0
   12.6400   -6.5530    0.0000 C   0  0
   16.9270   -6.5530    0.0000 C   0  0
   14.0690   -6.5530    0.0000 C   0  0  2  0  0  0
   20.4990   -7.7910    0.0000 C   0  0
   14.7830   -6.9660    0.0000 C   0  0
   21.9280   -6.9660    0.0000 C   0  0
   19.7850   -8.2030    0.0000 C   0  0
   21.2140   -8.2030    0.0000 C   0  0
   11.2110   -5.7280    0.0000 C   0  0
   16.2120   -6.9660    0.0000 C   0  0
   19.0700   -7.7910    0.0000 C   0  0
   14.0690   -5.7280    0.0000 C   0  0
   21.9280   -7.7910    0.0000 C   0  0
   18.3560   -8.2030    0.0000 C   0  0
   17.6410   -7.7910    0.0000 C   0  0
   13.3540   -4.4910    0.0000 C   0  0
   12.6400   -4.0780    0.0000 C   0  0
   12.6400   -3.2530    0.0000 C   0  0
   11.9260   -2.8410    0.0000 C   0  0
   14.7830   -0.3660    0.0000 C   0  0
   15.4980   -0.7780    0.0000 C   0  0
   11.9260   -2.0160    0.0000 C   0  0
   14.0690   -0.7780    0.0000 C   0  0
   16.2120   -0.3660    0.0000 C   0  0
   12.6400   -1.6030    0.0000 C   0  0
   13.3540   -0.3660    0.0000 C   0  0
   16.9270   -0.7780    0.0000 C   0  0
   13.3540   -2.0160    0.0000 C   0  0
   16.9270   -1.6030    0.0000 C   0  0
   16.2120   -2.0160    0.0000 C   0  0
   14.0690   -1.6030    0.0000 C   0  0
   14.7830   -2.8410    0.0000 C   0  0
   14.7830   -2.0160    0.0000 C   0  0
   16.2120   -2.8410    0.0000 C   0  0
   15.4980   -3.2530    0.0000 C   0  0
  1 31  1  0
  1 33  1  0
  2 35  1  0
  2 40  1  0
  3 31  2  0
  4 42  1  0
  4 46  1  0
  5 40  2  0
  6 46  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 18  1  0
 14 23  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 18 31  1  0
 19 24  1  0
 20 26  1  0
 21 22  1  0
 21 25  1  0
 22 27  1  0
 23 26  2  0
 24 29  1  0
 25 28  1  0
 27 30  1  0
 28 32  1  0
 29 39  1  0
 30 36  1  0
 32 40  1  0
 33 35  1  1
 33 42  1  0
 34 37  1  0
 34 38  1  0
 36 43  2  0
 37 41  1  0
 38 43  1  0
 41 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 52  1  0
 50 51  1  0
 50 53  1  0
 51 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 57 59  2  0
 58 61  1  0
 59 60  1  0
 60 64  1  0
 61 63  2  0
 62 63  1  0
 62 65  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010672

> <Source_Id>
HMDB05443
LMGL03010672

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13314

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   16.9680   -2.1500    0.0000 O   0  0
   18.3970   -1.3250    0.0000 O   0  0
   16.2530   -3.3880    0.0000 O   0  0
   19.8260   -2.1500    0.0000 O   0  0
   19.8260   -1.3250    0.0000 O   0  0
   20.5400   -3.3880    0.0000 O   0  0
    9.1090   -2.5620    0.0000 C   0  0
    9.8230   -2.1500    0.0000 C   0  0
    8.3940   -2.1500    0.0000 C   0  0
   10.5380   -2.5620    0.0000 C   0  0
    7.6800   -2.5620    0.0000 C   0  0
   11.2520   -2.1500    0.0000 C   0  0
    6.9650   -2.1500    0.0000 C   0  0
   11.9670   -2.5620    0.0000 C   0  0
    6.2510   -2.5620    0.0000 C   0  0
   12.6810   -2.1500    0.0000 C   0  0
    5.5360   -2.1500    0.0000 C   0  0
   13.3960   -2.5620    0.0000 C   0  0
    4.8220   -2.5620    0.0000 C   0  0
   14.1100   -2.1500    0.0000 C   0  0
    4.1070   -2.1500    0.0000 C   0  0
   14.8240   -2.5620    0.0000 C   0  0
    3.3930   -2.5620    0.0000 C   0  0
   15.5390   -2.1500    0.0000 C   0  0
    2.6780   -2.1500    0.0000 C   0  0
   16.2530   -2.5620    0.0000 C   0  0
   23.3980   -2.5620    0.0000 C   0  0
   24.1130   -2.1500    0.0000 C   0  0
   22.6840   -2.1500    0.0000 C   0  0
   20.5400    1.5620    0.0000 C   0  0
   19.8260    1.1500    0.0000 C   0  0
   24.8270   -2.5620    0.0000 C   0  0
   18.3970   -2.1500    0.0000 C   0  0  1  0  0  0
   21.9690   -2.5620    0.0000 C   0  0
   20.5400    2.3880    0.0000 C   0  0
   17.6820   -2.5620    0.0000 C   0  0
   19.8260    0.3250    0.0000 C   0  0
   21.2550    2.8000    0.0000 C   0  0
   25.5420   -2.1500    0.0000 C   0  0
   21.2550   -2.1500    0.0000 C   0  0
   19.1110   -0.0880    0.0000 C   0  0
   19.1110   -2.5620    0.0000 C   0  0
   21.2550    3.6250    0.0000 C   0  0
   19.1110   -0.9120    0.0000 C   0  0
   24.8270   -3.3880    0.0000 C   0  0
   26.2560   -2.5620    0.0000 C   0  0
   20.5400   -2.5620    0.0000 C   0  0
   24.1130   -3.8000    0.0000 C   0  0
   25.5420   -3.8000    0.0000 C   0  0
   23.3980   -3.3880    0.0000 C   0  0
   26.2560   -3.3880    0.0000 C   0  0
   21.9690    4.0370    0.0000 C   0  0
   22.6840   -3.8000    0.0000 C   0  0
   22.6840    3.6250    0.0000 C   0  0
   21.9690   -3.3880    0.0000 C   0  0
   22.6840    2.8000    0.0000 C   0  0
   22.6840    0.3250    0.0000 C   0  0
   23.3980    2.3880    0.0000 C   0  0
   22.6840    1.1500    0.0000 C   0  0
   21.9690   -0.0880    0.0000 C   0  0
   23.3980    1.5620    0.0000 C   0  0
   21.9690   -0.9120    0.0000 C   0  0
   21.2550   -1.3250    0.0000 C   0  0
  1 26  1  0
  1 36  1  0
  2 33  1  0
  2 44  1  0
  3 26  2  0
  4 42  1  0
  4 47  1  0
  5 44  2  0
  6 47  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 32  1  0
 29 34  1  0
 30 31  1  0
 30 35  1  0
 31 37  1  0
 32 39  1  0
 33 36  1  6
 33 42  1  0
 34 40  1  0
 35 38  1  0
 37 41  1  0
 38 43  1  0
 39 46  1  0
 40 47  1  0
 41 44  1  0
 43 52  1  0
 45 48  1  0
 45 49  1  0
 46 51  2  0
 48 50  1  0
 49 51  1  0
 50 53  1  0
 52 54  2  0
 53 55  1  0
 54 56  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  0
 58 61  2  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]
LMGL03010263

> <Source_Id>
HMDB05444
LMGL03010263

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13315

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   14.4460   -5.3920    0.0000 O   0  0
   15.8750   -4.5680    0.0000 O   0  0
   17.3040   -5.3920    0.0000 O   0  0
   13.7310   -6.6300    0.0000 O   0  0
   17.3040   -4.5680    0.0000 O   0  0
   18.0180   -6.6300    0.0000 O   0  0
   10.1590   -5.3920    0.0000 C   0  0
    9.4450   -5.8050    0.0000 C   0  0
   10.8740   -5.8050    0.0000 C   0  0
    8.7300   -5.3920    0.0000 C   0  0
   11.5880   -5.3920    0.0000 C   0  0
    8.0160   -5.8050    0.0000 C   0  0
   12.3020   -5.8050    0.0000 C   0  0
    7.3010   -5.3920    0.0000 C   0  0
    6.5870   -3.3300    0.0000 C   0  0
    7.3010   -2.9180    0.0000 C   0  0
    6.5870   -4.1550    0.0000 C   0  0
   13.0170   -5.3920    0.0000 C   0  0
    7.3010   -2.0920    0.0000 C   0  0
    5.8720   -4.5680    0.0000 C   0  0
   20.8760   -5.8050    0.0000 C   0  0
   21.5910   -5.3920    0.0000 C   0  0
   20.1620   -5.3920    0.0000 C   0  0
    6.5870   -5.8050    0.0000 C   0  0
    8.0160   -1.6800    0.0000 C   0  0
   18.0180   -1.6800    0.0000 C   0  0
   17.3040   -2.0920    0.0000 C   0  0
   22.3050   -5.8050    0.0000 C   0  0
   19.4470   -5.8050    0.0000 C   0  0
    5.8720   -5.3920    0.0000 C   0  0
   18.0180   -0.8550    0.0000 C   0  0
   17.3040   -2.9180    0.0000 C   0  0
   18.7330   -0.4420    0.0000 C   0  0
    8.0160   -0.8550    0.0000 C   0  0
   23.0200   -5.3920    0.0000 C   0  0
   15.8750   -5.3920    0.0000 C   0  0  1  0  0  0
   18.7330   -5.3920    0.0000 C   0  0
   13.7310   -5.8050    0.0000 C   0  0
   16.5890   -3.3300    0.0000 C   0  0
   15.1600   -5.8050    0.0000 C   0  0
   18.7330    0.3820    0.0000 C   0  0
   16.5890   -5.8050    0.0000 C   0  0
   22.3050   -6.6300    0.0000 C   0  0
   23.7340   -5.8050    0.0000 C   0  0
   21.5910   -7.0420    0.0000 C   0  0
   23.0200   -7.0420    0.0000 C   0  0
   16.5890   -4.1550    0.0000 C   0  0
    8.7300   -0.4420    0.0000 C   0  0
   18.0180   -5.8050    0.0000 C   0  0
   20.8760   -6.6300    0.0000 C   0  0
   23.7340   -6.6300    0.0000 C   0  0
   19.4470    0.7950    0.0000 C   0  0
   20.1620   -7.0420    0.0000 C   0  0
   20.1620    0.3820    0.0000 C   0  0
   19.4470   -6.6300    0.0000 C   0  0
   20.1620   -0.4420    0.0000 C   0  0
   20.1620   -2.9180    0.0000 C   0  0
   20.8760   -0.8550    0.0000 C   0  0
   20.1620   -2.0920    0.0000 C   0  0
   19.4470   -3.3300    0.0000 C   0  0
   20.8760   -1.6800    0.0000 C   0  0
   19.4470   -4.1550    0.0000 C   0  0
   18.7330   -4.5680    0.0000 C   0  0
  1 38  1  0
  1 40  1  0
  2 36  1  0
  2 47  1  0
  3 42  1  0
  3 49  1  0
  4 38  2  0
  5 47  2  0
  6 49  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 18  1  0
 14 24  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 18 38  1  0
 19 25  1  0
 20 30  1  0
 21 22  1  0
 21 23  1  0
 22 28  1  0
 23 29  1  0
 24 30  2  0
 25 34  1  0
 26 27  1  0
 26 31  1  0
 27 32  1  0
 28 35  1  0
 29 37  1  0
 31 33  1  0
 32 39  1  0
 33 41  1  0
 34 48  1  0
 35 44  1  0
 36 40  1  0
 36 42  1  6
 37 49  1  0
 39 47  1  0
 41 52  1  0
 43 45  1  0
 43 46  1  0
 44 51  2  0
 45 50  1  0
 46 51  1  0
 50 53  1  0
 52 54  2  0
 53 55  1  0
 54 56  1  0
 56 58  1  0
 57 59  1  0
 57 60  1  0
 58 61  2  0
 59 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]
LMGL03010303

> <Source_Id>
HMDB05445
LMGL03010303

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13316

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   26.4600  -13.4270    0.0000 O   0  0
   27.8890  -12.6020    0.0000 O   0  0
   25.0310  -12.6020    0.0000 O   0  0
   25.0310  -13.4270    0.0000 O   0  0
   28.6040  -11.3640    0.0000 O   0  0
   24.3170  -11.3640    0.0000 O   0  0
   31.4620  -12.1890    0.0000 C   0  0
   32.1760  -12.6020    0.0000 C   0  0
   30.7470  -12.6020    0.0000 C   0  0
   24.3170  -16.3140    0.0000 C   0  0
   32.8900  -12.1890    0.0000 C   0  0
   25.0310  -15.9020    0.0000 C   0  0
   30.0330  -12.1890    0.0000 C   0  0
   24.3170  -17.1390    0.0000 C   0  0
   21.4590  -12.1890    0.0000 C   0  0
   22.1740  -12.6020    0.0000 C   0  0
   20.7440  -12.6020    0.0000 C   0  0
   25.0310  -15.0770    0.0000 C   0  0
   23.6020  -17.5520    0.0000 C   0  0
   22.8880  -12.1890    0.0000 C   0  0
   33.6050  -12.6020    0.0000 C   0  0
   20.0300  -12.1890    0.0000 C   0  0
   29.3180  -12.6020    0.0000 C   0  0
   25.7460  -14.6640    0.0000 C   0  0
   23.6020  -12.6020    0.0000 C   0  0
   26.4600  -12.6020    0.0000 C   0  0  2  0  0  0
   23.6020  -18.3770    0.0000 C   0  0
   19.3160  -12.6020    0.0000 C   0  0
   34.3200  -13.8390    0.0000 C   0  0
   34.3200  -12.1890    0.0000 C   0  0
   34.3200  -14.6640    0.0000 C   0  0
   35.0340  -13.4270    0.0000 C   0  0
   27.1750  -12.1890    0.0000 C   0  0
   25.7460  -12.1890    0.0000 C   0  0
   25.7460  -13.8390    0.0000 C   0  0
   33.6050  -15.0770    0.0000 C   0  0
   28.6040  -12.1890    0.0000 C   0  0
   35.0340  -12.6020    0.0000 C   0  0
   24.3170  -12.1890    0.0000 C   0  0
   22.8880  -18.7890    0.0000 C   0  0
   33.6050  -15.9020    0.0000 C   0  0
   18.6010  -12.1890    0.0000 C   0  0
   22.1740  -18.3770    0.0000 C   0  0
   18.6010  -11.3640    0.0000 C   0  0
   32.8900  -16.3140    0.0000 C   0  0
   22.1740  -17.5520    0.0000 C   0  0
   19.3160  -10.9520    0.0000 C   0  0
   22.1740  -15.0770    0.0000 C   0  0
   21.4590   -9.7140    0.0000 C   0  0
   22.1740  -15.9020    0.0000 C   0  0
   21.4590  -17.1390    0.0000 C   0  0
   20.7440  -10.1270    0.0000 C   0  0
   22.8880  -14.6640    0.0000 C   0  0
   19.3160  -10.1270    0.0000 C   0  0
   22.1740  -10.1270    0.0000 C   0  0
   21.4590  -16.3140    0.0000 C   0  0
   20.0300   -9.7140    0.0000 C   0  0
   22.8880  -13.8390    0.0000 C   0  0
   22.8880   -9.7140    0.0000 C   0  0
   23.6020  -13.4270    0.0000 C   0  0
   23.6020  -10.1270    0.0000 C   0  0
  1 26  1  0
  1 35  1  0
  2 33  1  0
  2 37  1  0
  3 34  1  0
  3 39  1  0
  4 35  2  0
  5 37  2  0
  6 39  2  0
  7  8  1  0
  7  9  1  0
  8 11  1  0
  9 13  1  0
 10 12  1  0
 10 14  1  0
 11 21  1  0
 12 18  1  0
 13 23  1  0
 14 19  1  0
 15 16  1  0
 15 17  1  0
 16 20  1  0
 17 22  1  0
 18 24  1  0
 19 27  1  0
 20 25  1  0
 21 30  1  0
 22 28  1  0
 23 37  1  0
 24 35  1  0
 25 39  1  0
 26 33  1  0
 26 34  1  1
 27 40  1  0
 28 42  1  0
 29 31  1  0
 29 32  1  0
 30 38  2  0
 31 36  1  0
 32 38  1  0
 36 41  1  0
 40 43  2  0
 41 45  1  0
 42 44  2  0
 43 46  1  0
 44 47  1  0
 46 51  1  0
 47 54  1  0
 48 50  1  0
 48 53  1  0
 49 52  1  0
 49 55  1  0
 50 56  1  0
 51 56  2  0
 52 57  1  0
 53 58  1  0
 54 57  2  0
 55 59  1  0
 58 60  1  0
 59 61  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
LMGL03010163

> <Source_Id>
HMDB05446
LMGL03010163

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13317

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   15.2880  -10.2930    0.0000 O   0  0
   13.1440  -10.7050    0.0000 O   0  0
   15.2880  -11.9430    0.0000 O   0  0
   12.4300   -9.4680    0.0000 O   0  0
   16.0020  -11.5300    0.0000 O   0  0
   14.5730  -13.1800    0.0000 O   0  0
    9.5720  -10.2930    0.0000 C   0  0
    8.8580  -10.7050    0.0000 C   0  0
   10.2860  -10.7050    0.0000 C   0  0
    8.1430  -10.2930    0.0000 C   0  0
   18.8600  -10.7050    0.0000 C   0  0
   18.1460  -10.2930    0.0000 C   0  0
   19.5750  -10.2930    0.0000 C   0  0
   11.0010  -10.2930    0.0000 C   0  0
   17.4310  -10.7050    0.0000 C   0  0
    7.4290  -10.7050    0.0000 C   0  0
   20.2890  -10.7050    0.0000 C   0  0
   11.7150  -10.7050    0.0000 C   0  0
   16.7170  -10.2930    0.0000 C   0  0
   21.0040  -10.2930    0.0000 C   0  0
    8.1430   -9.4680    0.0000 C   0  0
    8.8580   -9.0550    0.0000 C   0  0
    6.7140  -10.2930    0.0000 C   0  0
    7.4290   -9.0550    0.0000 C   0  0
    9.5720   -9.4680    0.0000 C   0  0
   14.5730  -10.7050    0.0000 C   0  0  2  0  0  0
    6.7140   -9.4680    0.0000 C   0  0
   12.4300  -10.2930    0.0000 C   0  0
   16.0020  -10.7050    0.0000 C   0  0
   13.8590  -10.2930    0.0000 C   0  0
   10.2860   -9.0550    0.0000 C   0  0
   21.7180  -10.7050    0.0000 C   0  0
   14.5730  -11.5300    0.0000 C   0  0
   21.7180  -11.5300    0.0000 C   0  0
   11.0010   -9.4680    0.0000 C   0  0
   21.0040  -11.9430    0.0000 C   0  0
   18.8600  -13.1800    0.0000 C   0  0
   19.5750  -12.7680    0.0000 C   0  0
   21.0040  -12.7680    0.0000 C   0  0
   18.1460  -12.7680    0.0000 C   0  0
   15.2880  -12.7680    0.0000 C   0  0
   16.0020  -13.1800    0.0000 C   0  0
   20.2890  -13.1800    0.0000 C   0  0
   16.0020  -14.0050    0.0000 C   0  0
   17.4310  -13.1800    0.0000 C   0  0
   16.7170  -14.4180    0.0000 C   0  0
   16.7170  -12.7680    0.0000 C   0  0
   13.8590  -16.8930    0.0000 C   0  0
   13.1440  -16.4800    0.0000 C   0  0
   14.5730  -16.4800    0.0000 C   0  0
   12.4300  -16.8930    0.0000 C   0  0
   16.7170  -15.2430    0.0000 C   0  0
   15.2880  -16.8930    0.0000 C   0  0
   11.7150  -16.4800    0.0000 C   0  0
   16.0020  -15.6550    0.0000 C   0  0
   15.2880  -15.2430    0.0000 C   0  0
   11.7150  -15.6550    0.0000 C   0  0
   12.4300  -15.2430    0.0000 C   0  0
   14.5730  -15.6550    0.0000 C   0  0
   12.4300  -14.4180    0.0000 C   0  0
   13.8590  -14.4180    0.0000 C   0  0
   13.8590  -15.2430    0.0000 C   0  0
   13.1440  -14.0050    0.0000 C   0  0
 26  1  1  1
  1 29  1  0
  2 28  1  0
  2 30  1  0
  3 33  1  0
  3 41  1  0
  4 28  2  0
  5 29  2  0
  6 41  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 14  1  0
 10 16  1  0
 11 12  1  0
 11 13  1  0
 12 15  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 23  1  0
 17 20  1  0
 18 28  1  0
 19 29  1  0
 20 32  1  0
 21 22  1  0
 21 24  1  0
 22 25  1  0
 23 27  2  0
 24 27  1  0
 25 31  1  0
 26 30  1  0
 26 33  1  0
 31 35  1  0
 32 34  2  0
 34 36  1  0
 36 39  1  0
 37 38  1  0
 37 40  1  0
 38 43  1  0
 39 43  2  0
 40 45  1  0
 41 42  1  0
 42 44  1  0
 44 46  1  0
 45 47  1  0
 46 52  1  0
 48 49  1  0
 48 50  1  0
 49 51  1  0
 50 53  1  0
 51 54  1  0
 52 55  2  0
 54 57  2  0
 55 56  1  0
 56 59  1  0
 57 58  1  0
 58 60  1  0
 59 62  2  0
 60 63  2  0
 61 62  1  0
 61 63  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010447

> <Source_Id>
HMDB05447
LMGL03010447

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13318

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   28.6090  -12.2320    0.0000 O   0  0
   27.8950  -13.4700    0.0000 O   0  0
   30.0380  -11.4070    0.0000 O   0  0
   31.4670  -12.2320    0.0000 O   0  0
   31.4670  -11.4070    0.0000 O   0  0
   32.1820  -13.4700    0.0000 O   0  0
   25.0370  -12.6450    0.0000 C   0  0
   24.3230  -12.2320    0.0000 C   0  0
   25.7520  -12.2320    0.0000 C   0  0
   23.6080  -12.6450    0.0000 C   0  0
   26.4660  -12.6450    0.0000 C   0  0
   22.8940  -12.2320    0.0000 C   0  0
   27.1800  -12.2320    0.0000 C   0  0
   20.7500  -10.9950    0.0000 C   0  0
   20.0360  -11.4070    0.0000 C   0  0
   21.4650  -11.4070    0.0000 C   0  0
   22.1790  -12.6450    0.0000 C   0  0
   19.3210  -10.9950    0.0000 C   0  0
   21.4650  -12.2320    0.0000 C   0  0
   27.8950  -12.6450    0.0000 C   0  0
   18.6070  -11.4070    0.0000 C   0  0
   29.3240  -12.6450    0.0000 C   0  0
   30.0380  -12.2320    0.0000 C   0  0  2  0  0  0
   17.8920  -10.9950    0.0000 C   0  0
   30.7530  -12.6450    0.0000 C   0  0
   30.7530  -10.1700    0.0000 C   0  0
   30.7530  -10.9950    0.0000 C   0  0
   31.4670   -9.7570    0.0000 C   0  0
   32.8960  -12.2320    0.0000 C   0  0
   31.4670   -8.9320    0.0000 C   0  0
   32.1820  -12.6450    0.0000 C   0  0
   33.6110  -12.6450    0.0000 C   0  0
   30.7530   -5.2200    0.0000 C   0  0
   33.6110  -10.9950    0.0000 C   0  0
   31.4670   -4.8070    0.0000 C   0  0
   33.6110  -10.1700    0.0000 C   0  0
   30.7530   -6.0450    0.0000 C   0  0
   34.3250  -11.4070    0.0000 C   0  0
   34.3250  -12.2320    0.0000 C   0  0
   31.4670   -3.9820    0.0000 C   0  0
   32.8960   -9.7570    0.0000 C   0  0
   32.1820   -8.5200    0.0000 C   0  0
   30.0380   -6.4570    0.0000 C   0  0
   35.0400  -10.9950    0.0000 C   0  0
   32.1820   -3.5700    0.0000 C   0  0
   32.8960   -8.9320    0.0000 C   0  0
   35.0400  -12.6450    0.0000 C   0  0
   32.1820   -7.6950    0.0000 C   0  0
   32.8960   -3.9820    0.0000 C   0  0
   31.4670   -7.2820    0.0000 C   0  0
   33.6110   -8.5200    0.0000 C   0  0
   35.7540  -12.2320    0.0000 C   0  0
   32.8960   -4.8070    0.0000 C   0  0
   34.3250   -8.9320    0.0000 C   0  0
   35.7540  -11.4070    0.0000 C   0  0
   31.4670   -6.4570    0.0000 C   0  0
   33.6110   -5.2200    0.0000 C   0  0
   35.0400   -8.5200    0.0000 C   0  0
   32.8960   -6.4570    0.0000 C   0  0
   36.4690  -10.9950    0.0000 C   0  0
   32.1820   -6.0450    0.0000 C   0  0
   33.6110   -6.0450    0.0000 C   0  0
   35.7540   -9.7570    0.0000 C   0  0
   35.7540   -8.9320    0.0000 C   0  0
   36.4690  -10.1700    0.0000 C   0  0
  1 20  1  0
  1 22  1  0
  2 20  2  0
  3 23  1  0
  3 27  1  0
  4 25  1  0
  4 31  1  0
  5 27  2  0
  6 31  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 17  1  0
 13 20  1  0
 14 15  1  0
 14 16  1  0
 15 18  1  0
 16 19  1  0
 17 19  2  0
 18 21  1  0
 21 24  1  0
 23 22  1  1
 23 25  1  0
 26 27  1  0
 26 28  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 30 42  1  0
 32 39  1  0
 33 35  1  0
 33 37  1  0
 34 36  1  0
 34 38  1  0
 35 40  1  0
 36 41  1  0
 37 43  1  0
 38 44  1  0
 39 47  1  0
 40 45  1  0
 41 46  1  0
 42 48  2  0
 45 49  2  0
 46 51  2  0
 47 52  2  0
 48 50  1  0
 49 53  1  0
 50 56  1  0
 51 54  1  0
 52 55  1  0
 53 57  1  0
 54 58  1  0
 55 60  1  0
 56 61  2  0
 57 62  2  0
 58 64  2  0
 59 61  1  0
 59 62  1  0
 60 65  2  0
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010870

> <Source_Id>
HMDB05448
LMGL03010870

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13319

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.5630  -13.4580    0.0000 O   0  0
   40.7060  -13.8700    0.0000 O   0  0
   39.9920  -15.1080    0.0000 O   0  0
   37.8490  -14.6950    0.0000 O   0  0
   41.4210  -12.6330    0.0000 O   0  0
   39.2780  -16.3450    0.0000 O   0  0
   31.4180  -13.4580    0.0000 C   0  0
   30.7040  -13.8700    0.0000 C   0  0
   47.8510  -13.8700    0.0000 C   0  0
   48.5660  -13.4580    0.0000 C   0  0
   32.1330  -13.8700    0.0000 C   0  0
   29.9890  -13.4580    0.0000 C   0  0
   47.1370  -13.4580    0.0000 C   0  0
   49.2800  -13.8700    0.0000 C   0  0
   32.8470  -13.4580    0.0000 C   0  0
   29.2750  -13.8700    0.0000 C   0  0
   46.4220  -13.8700    0.0000 C   0  0
   49.9950  -13.4580    0.0000 C   0  0
   33.5620  -13.8700    0.0000 C   0  0
   28.5600  -13.4580    0.0000 C   0  0
   50.7090  -13.8700    0.0000 C   0  0
   45.7080  -13.4580    0.0000 C   0  0
   34.2760  -13.4580    0.0000 C   0  0
   27.8460  -13.8700    0.0000 C   0  0
   51.4240  -13.4580    0.0000 C   0  0
   44.9930  -13.8700    0.0000 C   0  0
   34.9910  -13.8700    0.0000 C   0  0
   27.1320  -13.4580    0.0000 C   0  0
   52.1380  -13.8700    0.0000 C   0  0
   44.2790  -13.4580    0.0000 C   0  0
   35.7050  -13.4580    0.0000 C   0  0
   26.4170  -13.8700    0.0000 C   0  0
   52.8520  -13.4580    0.0000 C   0  0
   43.5640  -13.8700    0.0000 C   0  0
   36.4200  -13.8700    0.0000 C   0  0
   25.7030  -13.4580    0.0000 C   0  0
   53.5670  -13.8700    0.0000 C   0  0
   42.8500  -13.4580    0.0000 C   0  0
   37.1340  -13.4580    0.0000 C   0  0
   24.9880  -13.8700    0.0000 C   0  0
   54.2810  -13.4580    0.0000 C   0  0
   42.1350  -13.8700    0.0000 C   0  0
   24.2740  -13.4580    0.0000 C   0  0
   54.9960  -13.8700    0.0000 C   0  0
   37.8490  -13.8700    0.0000 C   0  0
   41.4210  -13.4580    0.0000 C   0  0
   39.2780  -13.8700    0.0000 C   0  0  1  0  0  0
   39.9920  -13.4580    0.0000 C   0  0
   41.4210  -18.4080    0.0000 C   0  0
   42.1350  -18.8200    0.0000 C   0  0
   41.4210  -17.5830    0.0000 C   0  0
   39.2780  -14.6950    0.0000 C   0  0
   42.1350  -19.6450    0.0000 C   0  0
   40.7060  -19.6450    0.0000 C   0  0
   40.7060  -18.8200    0.0000 C   0  0
   40.7060  -17.1700    0.0000 C   0  0
   41.4210  -20.0580    0.0000 C   0  0
   39.9920  -18.4080    0.0000 C   0  0
   42.8500  -20.0580    0.0000 C   0  0
   40.7060  -16.3450    0.0000 C   0  0
   41.4210  -20.8830    0.0000 C   0  0
   39.9920  -17.5830    0.0000 C   0  0
   42.8500  -20.8830    0.0000 C   0  0
   42.1350  -21.2950    0.0000 C   0  0
   39.2780  -17.1700    0.0000 C   0  0
   39.9920  -15.9330    0.0000 C   0  0
   38.5630  -17.5830    0.0000 C   0  0
  1 45  1  0
 47  1  1  1
  2 46  1  0
  2 48  1  0
  3 52  1  0
  3 66  1  0
  4 45  2  0
  5 46  2  0
  6 66  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 21  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 45  1  0
 40 43  1  0
 41 44  1  0
 42 46  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 49 51  1  0
 50 53  1  0
 51 56  1  0
 53 59  1  0
 54 55  1  0
 54 57  1  0
 55 58  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 60 66  1  0
 61 64  1  0
 62 65  1  0
 63 64  2  0
 65 67  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/20:0/20:0)[iso3]
LMGL03010651

> <Source_Id>
HMDB05449
LMGL03010651

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/20:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13320

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   14.7100    0.0570    0.0000 O   0  0
   16.8530    0.4700    0.0000 O   0  0
   14.7100    1.7070    0.0000 O   0  0
   13.9960    1.2950    0.0000 O   0  0
   17.5680   -0.7680    0.0000 O   0  0
   15.4240    2.9450    0.0000 O   0  0
    7.5650    0.0570    0.0000 C   0  0
    6.8510    0.4700    0.0000 C   0  0
    8.2800    0.4700    0.0000 C   0  0
    6.1360    0.0570    0.0000 C   0  0
    8.9940    0.0570    0.0000 C   0  0
    5.4220    0.4700    0.0000 C   0  0
    9.7090    0.4700    0.0000 C   0  0
    4.7070    0.0570    0.0000 C   0  0
   10.4230    0.0570    0.0000 C   0  0
    3.9930    0.4700    0.0000 C   0  0
   11.1380    0.4700    0.0000 C   0  0
    3.2780    0.0570    0.0000 C   0  0
   11.8520    0.0570    0.0000 C   0  0
    2.5640    0.4700    0.0000 C   0  0
    1.8500    0.0570    0.0000 C   0  0
   12.5660    0.4700    0.0000 C   0  0
    1.1350    0.4700    0.0000 C   0  0
   13.2810    0.0570    0.0000 C   0  0
   21.1400    0.4700    0.0000 C   0  0
   21.8550    0.0570    0.0000 C   0  0
   20.4260    0.0570    0.0000 C   0  0
   22.5690    0.4700    0.0000 C   0  0
   19.7110    0.4700    0.0000 C   0  0
   23.2840    0.0570    0.0000 C   0  0
    0.4200    0.0570    0.0000 C   0  0
   18.9970    0.0570    0.0000 C   0  0
   13.9960    0.4700    0.0000 C   0  0
   23.9980    0.4700    0.0000 C   0  0
   15.4240    0.4700    0.0000 C   0  0  1  0  0  0
   18.2820    0.4700    0.0000 C   0  0
   22.5690   -1.1800    0.0000 C   0  0
   21.8550   -0.7680    0.0000 C   0  0
   13.2810    5.0070    0.0000 C   0  0
   23.2840   -0.7680    0.0000 C   0  0
   12.5660    5.4200    0.0000 C   0  0
   13.2810    4.1820    0.0000 C   0  0
   21.1400   -1.1800    0.0000 C   0  0
   13.9960    5.4200    0.0000 C   0  0
   13.9960    6.2450    0.0000 C   0  0
   12.5660    6.2450    0.0000 C   0  0
   23.9980   -1.1800    0.0000 C   0  0
   13.9960    3.7700    0.0000 C   0  0
   14.7100    5.0070    0.0000 C   0  0
   13.2810    6.6570    0.0000 C   0  0
   16.1390    0.0570    0.0000 C   0  0
   24.7120    0.0570    0.0000 C   0  0
   20.4260   -0.7680    0.0000 C   0  0
   15.4240    1.2950    0.0000 C   0  0
   11.8520    6.6570    0.0000 C   0  0
   24.7120   -0.7680    0.0000 C   0  0
   14.7100    4.1820    0.0000 C   0  0
   13.2810    7.4820    0.0000 C   0  0
   13.9960    2.9450    0.0000 C   0  0
   17.5680    0.0570    0.0000 C   0  0
   19.7110   -1.1800    0.0000 C   0  0
   11.8520    7.4820    0.0000 C   0  0
   15.4240    3.7700    0.0000 C   0  0
   12.5660    7.8950    0.0000 C   0  0
   14.7100    2.5320    0.0000 C   0  0
   18.9970   -0.7680    0.0000 C   0  0
   16.1390    4.1820    0.0000 C   0  0
  1 33  1  0
 35  1  1  6
  2 51  1  0
  2 60  1  0
  3 54  1  0
  3 65  1  0
  4 33  2  0
  5 60  2  0
  6 65  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 24  1  0
 23 31  1  0
 24 33  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 32  1  0
 30 34  1  0
 32 36  1  0
 34 52  1  0
 35 51  1  0
 35 54  1  0
 36 60  1  0
 37 38  1  0
 37 40  1  0
 38 43  1  0
 39 41  1  0
 39 42  1  0
 40 47  1  0
 41 46  1  0
 42 48  1  0
 43 53  1  0
 44 45  1  0
 44 49  1  0
 45 50  1  0
 46 55  1  0
 47 56  1  0
 48 59  1  0
 49 57  1  0
 50 58  1  0
 52 56  2  0
 53 61  1  0
 55 62  1  0
 57 63  1  0
 58 64  1  0
 59 65  1  0
 61 66  1  0
 62 64  2  0
 63 67  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/20:0/20:1(11Z))[iso6]
LMGL03010720

> <Source_Id>
HMDB05450
LMGL03010720

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/20:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13321

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   13.8710   -0.1350    0.0000 O   0  0
   13.1570    1.1030    0.0000 O   0  0
   16.0150    0.2780    0.0000 O   0  0
   13.8710    1.5150    0.0000 O   0  0
   16.7290   -0.9600    0.0000 O   0  0
   14.5860    2.7530    0.0000 O   0  0
    6.7260   -0.1350    0.0000 C   0  0
    6.0120    0.2780    0.0000 C   0  0
    7.4410    0.2780    0.0000 C   0  0
    5.2980   -0.1350    0.0000 C   0  0
    8.1550   -0.1350    0.0000 C   0  0
    4.5830    0.2780    0.0000 C   0  0
    8.8700    0.2780    0.0000 C   0  0
    3.8690   -0.1350    0.0000 C   0  0
    3.1540    0.2780    0.0000 C   0  0
    9.5840   -0.1350    0.0000 C   0  0
    2.4400   -0.1350    0.0000 C   0  0
   10.2990    0.2780    0.0000 C   0  0
    1.7250    0.2780    0.0000 C   0  0
   11.0130   -0.1350    0.0000 C   0  0
    1.0110   -0.1350    0.0000 C   0  0
   11.7280    0.2780    0.0000 C   0  0
    0.2960    0.2780    0.0000 C   0  0
   12.4420   -0.1350    0.0000 C   0  0
   -0.4180   -0.1350    0.0000 C   0  0
   13.1570    0.2780    0.0000 C   0  0
   19.5870   -0.1350    0.0000 C   0  0
   20.3010    0.2780    0.0000 C   0  0
   18.8720    0.2780    0.0000 C   0  0
   19.5870   -0.9600    0.0000 C   0  0
   20.3010   -1.3720    0.0000 C   0  0
   21.0160   -0.1350    0.0000 C   0  0
   18.8720   -1.3720    0.0000 C   0  0
   21.0160   -0.9600    0.0000 C   0  0
   14.5860    0.2780    0.0000 C   0  0  2  0  0  0
   18.1580   -0.1350    0.0000 C   0  0
   21.7300    0.2780    0.0000 C   0  0
   18.1580   -0.9600    0.0000 C   0  0
   21.7300   -1.3720    0.0000 C   0  0
   17.4440    0.2780    0.0000 C   0  0
   15.3000   -0.1350    0.0000 C   0  0
   17.4440   -1.3720    0.0000 C   0  0
   22.4450   -0.1350    0.0000 C   0  0
   22.4450   -0.9600    0.0000 C   0  0
   14.5860    1.1030    0.0000 C   0  0
   16.7290   -0.1350    0.0000 C   0  0
   17.4440   -2.1970    0.0000 C   0  0
   13.8710    2.3400    0.0000 C   0  0
   13.1570    2.7530    0.0000 C   0  0
   13.1570    3.5780    0.0000 C   0  0
   12.4420    3.9900    0.0000 C   0  0
   12.4420    4.8150    0.0000 C   0  0
   15.3000    6.4650    0.0000 C   0  0
   16.0150    6.0530    0.0000 C   0  0
   13.1570    5.2280    0.0000 C   0  0
   14.5860    6.0530    0.0000 C   0  0
   16.7290    6.4650    0.0000 C   0  0
   13.8710    4.8150    0.0000 C   0  0
   13.8710    6.4650    0.0000 C   0  0
   17.4440    6.0530    0.0000 C   0  0
   14.5860    5.2280    0.0000 C   0  0
   17.4440    5.2280    0.0000 C   0  0
   16.7290    4.8150    0.0000 C   0  0
   15.3000    4.8150    0.0000 C   0  0
   15.3000    3.9900    0.0000 C   0  0
   16.7290    3.9900    0.0000 C   0  0
   16.0150    3.5780    0.0000 C   0  0
  1 26  1  0
  1 35  1  0
  2 26  2  0
  3 41  1  0
  3 46  1  0
  4 45  1  0
  4 48  1  0
  5 46  2  0
  6 48  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 16  1  0
 14 15  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 32  1  0
 29 36  1  0
 30 31  1  0
 30 33  1  0
 31 34  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 35 41  1  1
 35 45  1  0
 36 40  1  0
 37 43  1  0
 38 42  1  0
 39 44  1  0
 40 46  1  0
 42 47  1  0
 43 44  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 55  2  0
 53 54  1  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
 58 61  1  0
 60 62  2  0
 61 64  2  0
 62 63  1  0
 63 66  1  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010944

> <Source_Id>
HMDB05451
LMGL03010944

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13322

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   16.0680   -2.2550    0.0000 O   0  0
   17.4970   -1.4300    0.0000 O   0  0
   15.3540   -3.4920    0.0000 O   0  0
   18.9260   -2.2550    0.0000 O   0  0
   18.9260   -1.4300    0.0000 O   0  0
   19.6410   -3.4920    0.0000 O   0  0
    8.2090   -2.6670    0.0000 C   0  0
    8.9240   -2.2550    0.0000 C   0  0
    7.4950   -2.2550    0.0000 C   0  0
    9.6380   -2.6670    0.0000 C   0  0
    6.7800   -2.6670    0.0000 C   0  0
   10.3520   -2.2550    0.0000 C   0  0
    6.0660   -2.2550    0.0000 C   0  0
   11.0670   -2.6670    0.0000 C   0  0
    5.3510   -2.6670    0.0000 C   0  0
   11.7820   -2.2550    0.0000 C   0  0
    4.6370   -2.2550    0.0000 C   0  0
   12.4960   -2.6670    0.0000 C   0  0
    3.9220   -2.6670    0.0000 C   0  0
   13.2100   -2.2550    0.0000 C   0  0
    3.2080   -2.2550    0.0000 C   0  0
   13.9250   -2.6670    0.0000 C   0  0
    2.4930   -2.6670    0.0000 C   0  0
   14.6390   -2.2550    0.0000 C   0  0
    1.7790   -2.2550    0.0000 C   0  0
   15.3540   -2.6670    0.0000 C   0  0
   19.6410    1.4580    0.0000 C   0  0
   19.6410    2.2830    0.0000 C   0  0
   18.9260    1.0450    0.0000 C   0  0
   22.4980   -2.6670    0.0000 C   0  0
   23.2130   -2.2550    0.0000 C   0  0
   20.3550    2.6950    0.0000 C   0  0
   21.7840   -2.2550    0.0000 C   0  0
   21.0700    1.4580    0.0000 C   0  0
   20.3550    1.0450    0.0000 C   0  0
   22.4980   -3.4920    0.0000 C   0  0
   23.2130   -3.9050    0.0000 C   0  0
   18.9260    0.2200    0.0000 C   0  0
   23.9280   -2.6670    0.0000 C   0  0
   21.0700    2.2830    0.0000 C   0  0
   20.3550    0.2200    0.0000 C   0  0
   21.7840   -3.9050    0.0000 C   0  0
   23.9280   -3.4920    0.0000 C   0  0
   17.4970   -2.2550    0.0000 C   0  0  1  0  0  0
   21.0700   -2.6670    0.0000 C   0  0
   20.3550    3.5200    0.0000 C   0  0
   16.7830   -2.6670    0.0000 C   0  0
   24.6420   -2.2550    0.0000 C   0  0
   21.7840    2.6950    0.0000 C   0  0
   19.6410   -0.1920    0.0000 C   0  0
   18.2120   -0.1920    0.0000 C   0  0
   21.0700   -3.4920    0.0000 C   0  0
   24.6420   -3.9050    0.0000 C   0  0
   20.3550   -2.2550    0.0000 C   0  0
   18.2120   -2.6670    0.0000 C   0  0
   21.0700    3.9330    0.0000 C   0  0
   21.7840    3.5200    0.0000 C   0  0
   19.6410   -1.0170    0.0000 C   0  0
   25.3560   -2.6670    0.0000 C   0  0
   20.3550   -3.9050    0.0000 C   0  0
   25.3560   -3.4920    0.0000 C   0  0
   18.2120   -1.0170    0.0000 C   0  0
   19.6410   -2.6670    0.0000 C   0  0
   20.3550   -1.4300    0.0000 C   0  0
   20.3550   -4.7300    0.0000 C   0  0
  1 26  1  0
  1 47  1  0
  2 44  1  0
  2 62  1  0
  3 26  2  0
  4 55  1  0
  4 63  1  0
  5 62  2  0
  6 63  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 32  1  0
 29 38  1  0
 30 31  1  0
 30 33  1  0
 31 39  1  0
 32 46  1  0
 33 45  1  0
 34 35  1  0
 34 40  1  0
 35 41  1  0
 36 37  1  0
 36 42  1  0
 37 43  1  0
 38 51  1  0
 39 48  1  0
 40 49  1  0
 41 50  1  0
 42 52  1  0
 43 53  1  0
 44 47  1  0
 44 55  1  6
 45 54  1  0
 46 56  1  0
 48 59  1  0
 49 57  1  0
 50 58  1  0
 51 62  1  0
 52 60  1  0
 53 61  1  0
 54 63  1  0
 56 57  2  0
 58 64  1  0
 59 61  2  0
 60 65  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:0)[iso3]
LMGL03010428

> <Source_Id>
HMDB05452
LMGL03010428

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13323

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   26.4950  -14.0080    0.0000 O   0  0
   27.9240  -13.1830    0.0000 O   0  0
   25.0660  -13.1830    0.0000 O   0  0
   25.0660  -14.0080    0.0000 O   0  0
   28.6380  -11.9460    0.0000 O   0  0
   24.3520  -11.9460    0.0000 O   0  0
   24.3520  -16.8960    0.0000 C   0  0
   24.3520  -17.7210    0.0000 C   0  0
   31.4960  -12.7710    0.0000 C   0  0
   21.4940  -12.7710    0.0000 C   0  0
   25.0660  -16.4830    0.0000 C   0  0
   32.2110  -13.1830    0.0000 C   0  0
   20.7790  -13.1830    0.0000 C   0  0
   22.9230  -16.8960    0.0000 C   0  0
   23.6370  -16.4830    0.0000 C   0  0
   23.6370  -18.1330    0.0000 C   0  0
   33.6400  -15.6580    0.0000 C   0  0
   21.4940  -11.9460    0.0000 C   0  0
   34.3540  -15.2460    0.0000 C   0  0
   20.7790  -11.5330    0.0000 C   0  0
   30.7820  -13.1830    0.0000 C   0  0
   22.2080  -13.1830    0.0000 C   0  0
   32.9250  -12.7710    0.0000 C   0  0
   20.0650  -12.7710    0.0000 C   0  0
   22.9230  -17.7210    0.0000 C   0  0
   23.6370  -15.6580    0.0000 C   0  0
   33.6400  -16.4830    0.0000 C   0  0
   22.2080  -11.5330    0.0000 C   0  0
   34.3540  -14.4210    0.0000 C   0  0
   20.0650  -11.9460    0.0000 C   0  0
   25.0660  -15.6580    0.0000 C   0  0
   30.0670  -12.7710    0.0000 C   0  0
   22.9230  -12.7710    0.0000 C   0  0
   23.6370  -18.9580    0.0000 C   0  0
   33.6400  -13.1830    0.0000 C   0  0
   19.3500  -13.1830    0.0000 C   0  0
   22.2080  -18.1330    0.0000 C   0  0
   24.3520  -15.2460    0.0000 C   0  0
   32.9250  -16.8960    0.0000 C   0  0
   22.9230  -11.9460    0.0000 C   0  0
   35.0690  -14.0080    0.0000 C   0  0
   19.3500  -11.5330    0.0000 C   0  0
   25.7800  -15.2460    0.0000 C   0  0
   29.3530  -13.1830    0.0000 C   0  0
   23.6370  -13.1830    0.0000 C   0  0
   22.9230  -19.3710    0.0000 C   0  0
   22.2080  -18.9580    0.0000 C   0  0
   24.3520  -14.4210    0.0000 C   0  0
   32.9250  -17.7210    0.0000 C   0  0
   23.6370  -11.5330    0.0000 C   0  0
   34.3540  -12.7710    0.0000 C   0  0
   18.6360  -12.7710    0.0000 C   0  0
   35.0690  -13.1830    0.0000 C   0  0
   18.6360  -11.9460    0.0000 C   0  0
   26.4950  -13.1830    0.0000 C   0  0
   27.2090  -12.7710    0.0000 C   0  0
   25.7800  -12.7710    0.0000 C   0  0
   25.7800  -14.4210    0.0000 C   0  0
   28.6380  -12.7710    0.0000 C   0  0
   24.3520  -12.7710    0.0000 C   0  0
   23.6370  -14.0080    0.0000 C   0  0
   32.2110  -18.1330    0.0000 C   0  0
   23.6370  -10.7080    0.0000 C   0  0
  1 55  1  0
  1 58  1  0
  2 56  1  0
  2 59  1  0
  3 57  1  0
  3 60  1  0
  4 58  2  0
  5 59  2  0
  6 60  2  0
  7  8  1  0
  7 11  1  0
  8 16  1  0
  9 12  1  0
  9 21  1  0
 10 13  1  0
 10 22  1  0
 11 31  1  0
 12 23  1  0
 13 24  1  0
 14 15  1  0
 14 25  1  0
 15 26  1  0
 16 34  1  0
 17 19  1  0
 17 27  1  0
 18 20  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 32  1  0
 22 33  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  1  0
 32 44  1  0
 33 45  1  0
 34 46  1  0
 35 51  1  0
 36 52  1  0
 37 47  1  0
 38 48  1  0
 39 49  1  0
 40 50  1  0
 41 53  1  0
 42 54  1  0
 43 58  1  0
 44 59  1  0
 45 60  1  0
 46 47  2  0
 48 61  1  0
 49 62  1  0
 50 63  1  0
 51 53  2  0
 52 54  2  0
 55 56  1  0
 55 57  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]
LMGL03010250

> <Source_Id>
HMDB05453
LMGL03010250

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13324

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   13.5740   -5.4850    0.0000 O   0  0
   15.0030   -4.6600    0.0000 O   0  0
   16.4320   -5.4850    0.0000 O   0  0
   12.8590   -6.7230    0.0000 O   0  0
   16.4320   -4.6600    0.0000 O   0  0
   17.1460   -6.7230    0.0000 O   0  0
    9.2870   -5.4850    0.0000 C   0  0
    8.5720   -5.8980    0.0000 C   0  0
   10.0020   -5.8980    0.0000 C   0  0
    7.8580   -5.4850    0.0000 C   0  0
   10.7160   -5.4850    0.0000 C   0  0
    7.1440   -5.8980    0.0000 C   0  0
   11.4300   -5.8980    0.0000 C   0  0
    6.4290   -5.4850    0.0000 C   0  0
    5.7150   -3.4230    0.0000 C   0  0
   17.1460   -1.7730    0.0000 C   0  0
    6.4290   -3.0100    0.0000 C   0  0
   17.1460   -0.9480    0.0000 C   0  0
    5.7150   -4.2480    0.0000 C   0  0
   16.4320   -2.1850    0.0000 C   0  0
   20.0040   -5.8980    0.0000 C   0  0
   12.1450   -5.4850    0.0000 C   0  0
   20.7190   -5.4850    0.0000 C   0  0
    6.4290   -2.1850    0.0000 C   0  0
   17.8610   -0.5350    0.0000 C   0  0
   18.5750   -1.7730    0.0000 C   0  0
   17.8610   -2.1850    0.0000 C   0  0
   20.0040   -6.7230    0.0000 C   0  0
   20.7190   -7.1350    0.0000 C   0  0
   19.2900   -5.4850    0.0000 C   0  0
    5.0000   -4.6600    0.0000 C   0  0
   21.4330   -5.8980    0.0000 C   0  0
   18.5750   -0.9480    0.0000 C   0  0
   16.4320   -3.0100    0.0000 C   0  0
   17.8610   -3.0100    0.0000 C   0  0
   19.2900   -7.1350    0.0000 C   0  0
   21.4330   -6.7230    0.0000 C   0  0
    5.7150   -5.8980    0.0000 C   0  0
    7.1440   -1.7730    0.0000 C   0  0
   18.5750   -5.8980    0.0000 C   0  0
   17.8610    0.2900    0.0000 C   0  0
   22.1480   -5.4850    0.0000 C   0  0
   19.2900   -0.5350    0.0000 C   0  0
   17.1460   -3.4230    0.0000 C   0  0
   18.5750   -6.7230    0.0000 C   0  0
    5.0000   -5.4850    0.0000 C   0  0
   22.1480   -7.1350    0.0000 C   0  0
   15.7170   -3.4230    0.0000 C   0  0
   15.0030   -5.4850    0.0000 C   0  0  1  0  0  0
   17.8610   -5.4850    0.0000 C   0  0
    7.1440   -0.9480    0.0000 C   0  0
   12.8590   -5.8980    0.0000 C   0  0
   18.5750    0.7020    0.0000 C   0  0
   19.2900    0.2900    0.0000 C   0  0
   17.1460   -4.2480    0.0000 C   0  0
   22.8620   -5.8980    0.0000 C   0  0
   17.8610   -7.1350    0.0000 C   0  0
   22.8620   -6.7230    0.0000 C   0  0
   14.2880   -5.8980    0.0000 C   0  0
   15.7170   -5.8980    0.0000 C   0  0
   15.7170   -4.2480    0.0000 C   0  0
   17.1460   -5.8980    0.0000 C   0  0
    7.8580   -0.5350    0.0000 C   0  0
   17.8610   -4.6600    0.0000 C   0  0
   17.8610   -7.9600    0.0000 C   0  0
  1 52  1  0
  1 59  1  0
  2 49  1  0
  2 61  1  0
  3 60  1  0
  3 62  1  0
  4 52  2  0
  5 61  2  0
  6 62  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 22  1  0
 14 38  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 20  1  0
 17 24  1  0
 18 25  1  0
 19 31  1  0
 20 34  1  0
 21 23  1  0
 21 30  1  0
 22 52  1  0
 23 32  1  0
 24 39  1  0
 25 41  1  0
 26 27  1  0
 26 33  1  0
 27 35  1  0
 28 29  1  0
 28 36  1  0
 29 37  1  0
 30 40  1  0
 31 46  1  0
 32 42  1  0
 33 43  1  0
 34 48  1  0
 35 44  1  0
 36 45  1  0
 37 47  1  0
 38 46  2  0
 39 51  1  0
 40 50  1  0
 41 53  1  0
 42 56  1  0
 43 54  1  0
 44 55  1  0
 45 57  1  0
 47 58  1  0
 48 61  1  0
 49 59  1  0
 49 60  1  6
 50 62  1  0
 51 63  1  0
 53 54  2  0
 55 64  1  0
 56 58  2  0
 57 65  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:1(11Z))[iso3]
LMGL03010484

> <Source_Id>
HMDB05454
LMGL03010484

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13325

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   26.0350  -13.8720    0.0000 O   0  0
   27.4640  -13.0470    0.0000 O   0  0
   24.6060  -13.0470    0.0000 O   0  0
   24.6060  -13.8720    0.0000 O   0  0
   28.1780  -11.8100    0.0000 O   0  0
   23.8920  -11.8100    0.0000 O   0  0
   23.8920  -16.7600    0.0000 C   0  0
   23.8920  -17.5840    0.0000 C   0  0
   31.0360  -12.6340    0.0000 C   0  0
   24.6060  -16.3470    0.0000 C   0  0
   31.7510  -13.0470    0.0000 C   0  0
   22.4630  -16.7600    0.0000 C   0  0
   23.1770  -16.3470    0.0000 C   0  0
   23.1770  -17.9970    0.0000 C   0  0
   33.1800  -15.5220    0.0000 C   0  0
   33.8940  -15.1100    0.0000 C   0  0
   30.3220  -13.0470    0.0000 C   0  0
   32.4650  -12.6340    0.0000 C   0  0
   22.4630  -17.5840    0.0000 C   0  0
   23.1770  -15.5220    0.0000 C   0  0
   33.1800  -16.3470    0.0000 C   0  0
   33.8940  -14.2840    0.0000 C   0  0
   24.6060  -15.5220    0.0000 C   0  0
   29.6080  -12.6340    0.0000 C   0  0
   23.1770  -18.8220    0.0000 C   0  0
   33.1800  -13.0470    0.0000 C   0  0
   21.7480  -17.9970    0.0000 C   0  0
   23.8920  -15.1100    0.0000 C   0  0
   32.4650  -16.7600    0.0000 C   0  0
   34.6090  -13.8720    0.0000 C   0  0
   21.0340  -12.6340    0.0000 C   0  0
   21.7480  -13.0470    0.0000 C   0  0
   25.3210  -15.1100    0.0000 C   0  0
   20.3190  -13.0470    0.0000 C   0  0
   28.8930  -13.0470    0.0000 C   0  0
   22.4630  -12.6340    0.0000 C   0  0
   22.4630  -19.2340    0.0000 C   0  0
   21.7480  -18.8220    0.0000 C   0  0
   23.8920  -14.2840    0.0000 C   0  0
   19.6050  -12.6340    0.0000 C   0  0
   32.4650  -17.5840    0.0000 C   0  0
   33.8940  -12.6340    0.0000 C   0  0
   34.6090  -13.0470    0.0000 C   0  0
   26.0350  -13.0470    0.0000 C   0  0  2  0  0  0
   23.1770  -13.0470    0.0000 C   0  0
   25.3210  -14.2840    0.0000 C   0  0
   18.8900  -13.0470    0.0000 C   0  0
   26.7500  -12.6340    0.0000 C   0  0
   25.3210  -12.6340    0.0000 C   0  0
   28.1780  -12.6340    0.0000 C   0  0
   23.1770  -13.8720    0.0000 C   0  0
   31.7510  -17.9970    0.0000 C   0  0
   23.8920  -12.6340    0.0000 C   0  0
   18.1760  -12.6340    0.0000 C   0  0
   18.1760  -11.8100    0.0000 C   0  0
   18.8900  -11.3970    0.0000 C   0  0
   21.0340  -10.1600    0.0000 C   0  0
   20.3190  -10.5720    0.0000 C   0  0
   18.8900  -10.5720    0.0000 C   0  0
   21.7480  -10.5720    0.0000 C   0  0
   19.6050  -10.1600    0.0000 C   0  0
   22.4630  -10.1600    0.0000 C   0  0
   23.1770  -10.5720    0.0000 C   0  0
  1 44  1  0
  1 46  1  0
  2 48  1  0
  2 50  1  0
  3 49  1  0
  3 53  1  0
  4 46  2  0
  5 50  2  0
  6 53  2  0
  7  8  1  0
  7 10  1  0
  8 14  1  0
  9 11  1  0
  9 17  1  0
 10 23  1  0
 11 18  1  0
 12 13  1  0
 12 19  1  0
 13 20  1  0
 14 25  1  0
 15 16  1  0
 15 21  1  0
 16 22  1  0
 17 24  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 23 33  1  0
 24 35  1  0
 25 37  1  0
 26 42  1  0
 27 38  1  0
 28 39  1  0
 29 41  1  0
 30 43  1  0
 31 32  1  0
 31 34  1  0
 32 36  1  0
 33 46  1  0
 34 40  1  0
 35 50  1  0
 36 45  1  0
 37 38  2  0
 39 51  1  0
 40 47  1  0
 41 52  1  0
 42 43  2  0
 44 48  1  0
 44 49  1  1
 45 53  1  0
 47 54  1  0
 54 55  2  0
 55 56  1  0
 56 59  1  0
 57 58  1  0
 57 60  1  0
 58 61  1  0
 59 61  2  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso3]
LMGL03010288

> <Source_Id>
HMDB05455
LMGL03010288

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13326

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   14.5940  -10.6310    0.0000 O   0  0
   12.4500  -11.0430    0.0000 O   0  0
   14.5940  -12.2810    0.0000 O   0  0
   15.3080  -11.8680    0.0000 O   0  0
   11.7360   -9.8060    0.0000 O   0  0
   13.8790  -13.5180    0.0000 O   0  0
   18.1660  -11.0430    0.0000 C   0  0
   18.8800  -10.6310    0.0000 C   0  0
    8.8780  -10.6310    0.0000 C   0  0
    8.1640  -11.0430    0.0000 C   0  0
   18.1660  -11.8680    0.0000 C   0  0
   18.8800  -12.2810    0.0000 C   0  0
    8.8780   -9.8060    0.0000 C   0  0
   17.4520  -10.6310    0.0000 C   0  0
    8.1640   -9.3930    0.0000 C   0  0
   19.5950  -11.0430    0.0000 C   0  0
    9.5920  -11.0430    0.0000 C   0  0
    7.4490  -10.6310    0.0000 C   0  0
   17.4520  -12.2810    0.0000 C   0  0
   19.5950  -11.8680    0.0000 C   0  0
    9.5920   -9.3930    0.0000 C   0  0
    7.4490   -9.8060    0.0000 C   0  0
   16.7370  -11.0430    0.0000 C   0  0
   20.3100  -10.6310    0.0000 C   0  0
   10.3070  -10.6310    0.0000 C   0  0
   16.7370  -11.8680    0.0000 C   0  0
   20.3100  -12.2810    0.0000 C   0  0
    6.7340  -11.0430    0.0000 C   0  0
   10.3070   -9.8060    0.0000 C   0  0
    6.7340   -9.3930    0.0000 C   0  0
   16.0230  -10.6310    0.0000 C   0  0
   11.0210  -11.0430    0.0000 C   0  0
   21.0240  -11.0430    0.0000 C   0  0
   16.0230  -12.2810    0.0000 C   0  0
   21.0240  -11.8680    0.0000 C   0  0
   11.0210   -9.3930    0.0000 C   0  0
    6.0200  -10.6310    0.0000 C   0  0
    6.0200   -9.8060    0.0000 C   0  0
   13.8790  -11.0430    0.0000 C   0  0  2  0  0  0
   15.3080  -11.0430    0.0000 C   0  0
   11.7360  -10.6310    0.0000 C   0  0
   16.0230  -13.1060    0.0000 C   0  0
   11.0210   -8.5680    0.0000 C   0  0
   13.1650  -10.6310    0.0000 C   0  0
   13.8790  -11.8680    0.0000 C   0  0
   14.5940  -13.1060    0.0000 C   0  0
   15.3080  -13.5180    0.0000 C   0  0
   15.3080  -14.3430    0.0000 C   0  0
   16.0230  -14.7560    0.0000 C   0  0
   13.1650  -17.2310    0.0000 C   0  0
   12.4500  -16.8180    0.0000 C   0  0
   16.0230  -15.5810    0.0000 C   0  0
   13.8790  -16.8180    0.0000 C   0  0
   11.7360  -17.2310    0.0000 C   0  0
   15.3080  -15.9930    0.0000 C   0  0
   14.5940  -17.2310    0.0000 C   0  0
   11.0210  -16.8180    0.0000 C   0  0
   14.5940  -15.5810    0.0000 C   0  0
   11.0210  -15.9930    0.0000 C   0  0
   11.7360  -15.5810    0.0000 C   0  0
   13.8790  -15.9930    0.0000 C   0  0
   11.7360  -14.7560    0.0000 C   0  0
   13.1650  -14.7560    0.0000 C   0  0
   13.1650  -15.5810    0.0000 C   0  0
   12.4500  -14.3430    0.0000 C   0  0
 39  1  1  1
  1 40  1  0
  2 41  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 40  2  0
  5 41  2  0
  6 46  2  0
  7  8  1  0
  7 14  1  0
  8 16  1  0
  9 10  1  0
  9 17  1  0
 10 18  1  0
 11 12  1  0
 11 19  1  0
 12 20  1  0
 13 15  1  0
 13 21  1  0
 14 23  1  0
 15 22  1  0
 16 24  1  0
 17 25  1  0
 18 28  1  0
 19 26  1  0
 20 27  1  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 24 33  1  0
 25 32  1  0
 26 34  1  0
 27 35  1  0
 28 37  1  0
 29 36  1  0
 30 38  1  0
 31 40  1  0
 32 41  1  0
 33 35  2  0
 34 42  1  0
 36 43  1  0
 37 38  2  0
 39 44  1  0
 39 45  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 52  1  0
 50 51  1  0
 50 53  1  0
 51 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 57 59  2  0
 58 61  1  0
 59 60  1  0
 60 62  1  0
 61 64  2  0
 62 65  2  0
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010677

> <Source_Id>
HMDB05456
LMGL03010677

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13327

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   28.9150  -14.2850    0.0000 O   0  0
   26.7720  -14.6980    0.0000 O   0  0
   28.9150  -15.9350    0.0000 O   0  0
   29.6300  -15.5230    0.0000 O   0  0
   26.0570  -13.4600    0.0000 O   0  0
   28.2010  -17.1730    0.0000 O   0  0
   33.2020  -14.2850    0.0000 C   0  0
   33.9160  -14.6980    0.0000 C   0  0
   22.4850  -14.6980    0.0000 C   0  0
   32.4870  -14.6980    0.0000 C   0  0
   21.7700  -14.2850    0.0000 C   0  0
   23.1990  -14.2850    0.0000 C   0  0
   34.6310  -14.2850    0.0000 C   0  0
   21.0560  -14.6980    0.0000 C   0  0
   31.7730  -14.2850    0.0000 C   0  0
   23.9140  -14.6980    0.0000 C   0  0
   35.3450  -14.6980    0.0000 C   0  0
   20.3420  -14.2850    0.0000 C   0  0
   31.0590  -14.6980    0.0000 C   0  0
   24.6280  -14.2850    0.0000 C   0  0
   36.0600  -14.2850    0.0000 C   0  0
   19.6270  -14.6980    0.0000 C   0  0
   30.3440  -14.2850    0.0000 C   0  0
   34.6310  -15.9350    0.0000 C   0  0
   21.0560  -13.0480    0.0000 C   0  0
   33.9160  -15.5230    0.0000 C   0  0
   21.7700  -13.4600    0.0000 C   0  0
   35.3450  -15.5230    0.0000 C   0  0
   25.3430  -14.6980    0.0000 C   0  0
   20.3420  -13.4600    0.0000 C   0  0
   30.3440  -19.2350    0.0000 C   0  0
   31.0590  -19.6480    0.0000 C   0  0
   33.2020  -15.9350    0.0000 C   0  0
   22.4850  -13.0480    0.0000 C   0  0
   30.3440  -18.4100    0.0000 C   0  0
   29.6300  -19.6480    0.0000 C   0  0
   29.6300  -20.4730    0.0000 C   0  0
   36.0600  -15.9350    0.0000 C   0  0
   19.6270  -13.0480    0.0000 C   0  0
   31.0590  -20.4730    0.0000 C   0  0
   28.9150  -19.2350    0.0000 C   0  0
   30.3440  -20.8850    0.0000 C   0  0
   36.7740  -14.6980    0.0000 C   0  0
   18.9130  -14.2850    0.0000 C   0  0
   29.6300  -17.9980    0.0000 C   0  0
   32.4870  -15.5230    0.0000 C   0  0
   23.1990  -13.4600    0.0000 C   0  0
   28.2010  -14.6980    0.0000 C   0  0  1  0  0  0
   31.7730  -20.8850    0.0000 C   0  0
   36.7740  -15.5230    0.0000 C   0  0
   18.9130  -13.4600    0.0000 C   0  0
   28.9150  -18.4100    0.0000 C   0  0
   30.3440  -21.7100    0.0000 C   0  0
   29.6300  -14.6980    0.0000 C   0  0
   29.6300  -17.1730    0.0000 C   0  0
   27.4860  -14.2850    0.0000 C   0  0
   26.0570  -14.2850    0.0000 C   0  0
   31.7730  -15.9350    0.0000 C   0  0
   23.9140  -13.0480    0.0000 C   0  0
   28.2010  -15.5230    0.0000 C   0  0
   31.7730  -21.7100    0.0000 C   0  0
   28.2010  -17.9980    0.0000 C   0  0
   31.0590  -22.1230    0.0000 C   0  0
   28.9150  -16.7600    0.0000 C   0  0
   31.0590  -15.5230    0.0000 C   0  0
   24.6280  -13.4600    0.0000 C   0  0
   27.4860  -18.4100    0.0000 C   0  0
 48  1  1  6
  1 54  1  0
  2 56  1  0
  2 57  1  0
  3 60  1  0
  3 64  1  0
  4 54  2  0
  5 57  2  0
  6 64  2  0
  7  8  1  0
  7 10  1  0
  8 13  1  0
  9 11  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 29  1  0
 21 43  1  0
 22 44  1  0
 23 54  1  0
 24 26  1  0
 24 28  1  0
 25 27  1  0
 25 30  1  0
 26 33  1  0
 27 34  1  0
 28 38  1  0
 29 57  1  0
 30 39  1  0
 31 32  1  0
 31 35  1  0
 32 40  1  0
 33 46  1  0
 34 47  1  0
 35 45  1  0
 36 37  1  0
 36 41  1  0
 37 42  1  0
 38 50  1  0
 39 51  1  0
 40 49  1  0
 41 52  1  0
 42 53  1  0
 43 50  2  0
 44 51  2  0
 45 55  1  0
 46 58  1  0
 47 59  1  0
 48 56  1  0
 48 60  1  0
 49 61  1  0
 52 62  1  0
 53 63  1  0
 55 64  1  0
 58 65  1  0
 59 66  1  0
 61 63  2  0
 62 67  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/20:1(11Z)/20:1(11Z))[iso3]
LMGL03010787

> <Source_Id>
HMDB05457
LMGL03010787

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/20:1(11Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13328

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   13.1340   -7.0430    0.0000 O   0  0
   15.2770   -6.6300    0.0000 O   0  0
   12.4190   -5.8050    0.0000 O   0  0
   13.1340   -5.3930    0.0000 O   0  0
   15.9920   -7.8680    0.0000 O   0  0
   13.8480   -4.1550    0.0000 O   0  0
    8.8470   -7.0430    0.0000 C   0  0
    8.1320   -6.6300    0.0000 C   0  0
    9.5610   -6.6300    0.0000 C   0  0
    7.4180   -7.0430    0.0000 C   0  0
   10.2760   -7.0430    0.0000 C   0  0
    6.7030   -6.6300    0.0000 C   0  0
   10.9900   -6.6300    0.0000 C   0  0
    5.9890   -7.0430    0.0000 C   0  0
    7.4180   -5.3930    0.0000 C   0  0
    8.1320   -5.8050    0.0000 C   0  0
    6.7030   -5.8050    0.0000 C   0  0
   11.7050   -7.0430    0.0000 C   0  0
   18.8490   -7.0430    0.0000 C   0  0
    8.8470   -5.3930    0.0000 C   0  0
   19.5640   -6.6300    0.0000 C   0  0
   18.8490   -7.8680    0.0000 C   0  0
   19.5640   -8.2800    0.0000 C   0  0
    5.9890   -5.3930    0.0000 C   0  0
   18.1350   -6.6300    0.0000 C   0  0
   20.2780   -7.0430    0.0000 C   0  0
   18.1350   -8.2800    0.0000 C   0  0
   20.2780   -7.8680    0.0000 C   0  0
    5.2740   -6.6300    0.0000 C   0  0
    9.5610   -5.8050    0.0000 C   0  0
   17.4200   -7.0430    0.0000 C   0  0
   20.9930   -6.6300    0.0000 C   0  0
    5.2740   -5.8050    0.0000 C   0  0
   17.4200   -7.8680    0.0000 C   0  0
   20.9930   -8.2800    0.0000 C   0  0
   10.2760   -5.3930    0.0000 C   0  0
   16.7060   -6.6300    0.0000 C   0  0
   12.4190   -6.6300    0.0000 C   0  0
   16.7060   -8.2800    0.0000 C   0  0
   21.7070   -7.0430    0.0000 C   0  0
   21.7070   -7.8680    0.0000 C   0  0
   13.8480   -6.6300    0.0000 C   0  0  2  0  0  0
   14.5630   -7.0430    0.0000 C   0  0
   10.9900   -5.8050    0.0000 C   0  0
   15.9920   -7.0430    0.0000 C   0  0
   13.8480   -5.8050    0.0000 C   0  0
   16.7060   -9.1050    0.0000 C   0  0
   13.1340   -4.5680    0.0000 C   0  0
   12.4190   -4.1550    0.0000 C   0  0
   12.4190   -3.3300    0.0000 C   0  0
   11.7050   -2.9180    0.0000 C   0  0
   11.7050   -2.0930    0.0000 C   0  0
   14.5630   -0.4430    0.0000 C   0  0
   15.2770   -0.8550    0.0000 C   0  0
   13.8480   -0.8550    0.0000 C   0  0
   15.9920   -0.4430    0.0000 C   0  0
   12.4190   -1.6800    0.0000 C   0  0
   13.1340   -2.0930    0.0000 C   0  0
   13.1340   -0.4430    0.0000 C   0  0
   16.7060   -0.8550    0.0000 C   0  0
   16.7060   -1.6800    0.0000 C   0  0
   13.8480   -1.6800    0.0000 C   0  0
   15.9920   -2.0930    0.0000 C   0  0
   14.5630   -2.0930    0.0000 C   0  0
   14.5630   -2.9180    0.0000 C   0  0
   15.9920   -2.9180    0.0000 C   0  0
   15.2770   -3.3300    0.0000 C   0  0
  1 38  1  0
 42  1  1  1
  2 43  1  0
  2 45  1  0
  3 38  2  0
  4 46  1  0
  4 48  1  0
  5 45  2  0
  6 48  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 18  1  0
 14 29  1  0
 15 16  1  0
 15 17  1  0
 16 20  1  0
 17 24  1  0
 18 38  1  0
 19 21  1  0
 19 25  1  0
 20 30  1  0
 21 26  1  0
 22 23  1  0
 22 27  1  0
 23 28  1  0
 24 33  1  0
 25 31  1  0
 26 32  1  0
 27 34  1  0
 28 35  1  0
 29 33  2  0
 30 36  1  0
 31 37  1  0
 32 40  1  0
 34 39  1  0
 35 41  1  0
 36 44  1  0
 37 45  1  0
 39 47  1  0
 40 41  2  0
 42 43  1  0
 42 46  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 57  2  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 59  1  0
 56 60  1  0
 57 58  1  0
 58 62  1  0
 60 61  2  0
 61 63  1  0
 62 64  2  0
 63 66  1  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03011016

> <Source_Id>
HMDB05458
LMGL03011016

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13329

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   16.7210   -2.1890    0.0000 O   0  0
   18.1500   -1.3640    0.0000 O   0  0
   16.0070   -3.4260    0.0000 O   0  0
   19.5790   -2.1890    0.0000 O   0  0
   19.5790   -1.3640    0.0000 O   0  0
   20.2940   -3.4260    0.0000 O   0  0
    8.8620   -2.6010    0.0000 C   0  0
    9.5770   -2.1890    0.0000 C   0  0
    8.1480   -2.1890    0.0000 C   0  0
   10.2910   -2.6010    0.0000 C   0  0
    7.4330   -2.6010    0.0000 C   0  0
   11.0060   -2.1890    0.0000 C   0  0
    6.7190   -2.1890    0.0000 C   0  0
   11.7200   -2.6010    0.0000 C   0  0
    6.0040   -2.6010    0.0000 C   0  0
   12.4340   -2.1890    0.0000 C   0  0
    5.2900   -2.1890    0.0000 C   0  0
   13.1490   -2.6010    0.0000 C   0  0
    4.5750   -2.6010    0.0000 C   0  0
   13.8630   -2.1890    0.0000 C   0  0
    3.8610   -2.1890    0.0000 C   0  0
   14.5780   -2.6010    0.0000 C   0  0
    3.1460   -2.6010    0.0000 C   0  0
   15.2920   -2.1890    0.0000 C   0  0
    2.4320   -2.1890    0.0000 C   0  0
   16.0070   -2.6010    0.0000 C   0  0
   23.1520   -2.6010    0.0000 C   0  0
   23.8660   -2.1890    0.0000 C   0  0
   22.4370   -2.1890    0.0000 C   0  0
   23.1520   -3.4260    0.0000 C   0  0
   23.8660   -3.8390    0.0000 C   0  0
   24.5800   -2.6010    0.0000 C   0  0
   22.4370   -3.8390    0.0000 C   0  0
   24.5800   -3.4260    0.0000 C   0  0
   21.7230   -2.6010    0.0000 C   0  0
   18.1500   -2.1890    0.0000 C   0  0  1  0  0  0
   20.2940    1.5240    0.0000 C   0  0
   19.5790    1.1110    0.0000 C   0  0
   25.2950   -2.1890    0.0000 C   0  0
   17.4360   -2.6010    0.0000 C   0  0
   21.7230   -3.4260    0.0000 C   0  0
   25.2950   -3.8390    0.0000 C   0  0
   20.2940    2.3490    0.0000 C   0  0
   19.5790    0.2860    0.0000 C   0  0
   21.0080   -2.1890    0.0000 C   0  0
   21.0080    2.7610    0.0000 C   0  0
   18.8650   -0.1260    0.0000 C   0  0
   18.8650   -2.6010    0.0000 C   0  0
   26.0090   -2.6010    0.0000 C   0  0
   21.0080   -3.8390    0.0000 C   0  0
   26.0090   -3.4260    0.0000 C   0  0
   21.0080    3.5860    0.0000 C   0  0
   18.8650   -0.9510    0.0000 C   0  0
   20.2940   -2.6010    0.0000 C   0  0
   21.0080   -4.6640    0.0000 C   0  0
   21.7230    3.9990    0.0000 C   0  0
   22.4370    3.5860    0.0000 C   0  0
   22.4370    2.7610    0.0000 C   0  0
   23.1520    2.3490    0.0000 C   0  0
   22.4370    0.2860    0.0000 C   0  0
   22.4370    1.1110    0.0000 C   0  0
   21.7230   -0.1260    0.0000 C   0  0
   23.1520    1.5240    0.0000 C   0  0
   21.7230   -0.9510    0.0000 C   0  0
   21.0080   -1.3640    0.0000 C   0  0
  1 26  1  0
  1 40  1  0
  2 36  1  0
  2 53  1  0
  3 26  2  0
  4 48  1  0
  4 54  1  0
  5 53  2  0
  6 54  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 28 32  1  0
 29 35  1  0
 30 31  1  0
 30 33  1  0
 31 34  1  0
 32 39  1  0
 33 41  1  0
 34 42  1  0
 35 45  1  0
 36 40  1  0
 36 48  1  6
 37 38  1  0
 37 43  1  0
 38 44  1  0
 39 49  1  0
 41 50  1  0
 42 51  1  0
 43 46  1  0
 44 47  1  0
 45 54  1  0
 46 52  1  0
 47 53  1  0
 49 51  2  0
 50 55  1  0
 52 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 63  2  0
 60 61  1  0
 60 62  1  0
 61 63  1  0
 62 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]
LMGL03010478

> <Source_Id>
HMDB05459
LMGL03010478

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13330

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   14.2150   -5.4190    0.0000 O   0  0
   15.6440   -4.5940    0.0000 O   0  0
   17.0730   -5.4190    0.0000 O   0  0
   13.5000   -6.6570    0.0000 O   0  0
   17.7870   -6.6570    0.0000 O   0  0
   17.0730   -4.5940    0.0000 O   0  0
    9.9280   -5.4190    0.0000 C   0  0
    9.2140   -5.8320    0.0000 C   0  0
   10.6430   -5.8320    0.0000 C   0  0
    8.4990   -5.4190    0.0000 C   0  0
   11.3570   -5.4190    0.0000 C   0  0
    7.7850   -5.8320    0.0000 C   0  0
   12.0720   -5.8320    0.0000 C   0  0
    7.0700   -5.4190    0.0000 C   0  0
    6.3560   -3.3570    0.0000 C   0  0
    7.0700   -2.9440    0.0000 C   0  0
    6.3560   -4.1820    0.0000 C   0  0
   20.6450   -5.8320    0.0000 C   0  0
   21.3600   -5.4190    0.0000 C   0  0
   12.7860   -5.4190    0.0000 C   0  0
    7.0700   -2.1190    0.0000 C   0  0
   20.6450   -6.6570    0.0000 C   0  0
   21.3600   -7.0690    0.0000 C   0  0
   19.9310   -5.4190    0.0000 C   0  0
    5.6410   -4.5940    0.0000 C   0  0
   22.0740   -5.8320    0.0000 C   0  0
   19.9310   -7.0690    0.0000 C   0  0
   22.0740   -6.6570    0.0000 C   0  0
    6.3560   -5.8320    0.0000 C   0  0
    7.7850   -1.7070    0.0000 C   0  0
   19.2160   -5.8320    0.0000 C   0  0
   17.7870   -1.7070    0.0000 C   0  0
   22.7890   -5.4190    0.0000 C   0  0
   17.0730   -2.1190    0.0000 C   0  0
   19.2160   -6.6570    0.0000 C   0  0
   22.7890   -7.0690    0.0000 C   0  0
    5.6410   -5.4190    0.0000 C   0  0
   17.7870   -0.8820    0.0000 C   0  0
   17.0730   -2.9440    0.0000 C   0  0
   18.5020   -5.4190    0.0000 C   0  0
    7.7850   -0.8820    0.0000 C   0  0
   18.5020   -0.4690    0.0000 C   0  0
   15.6440   -5.4190    0.0000 C   0  0  1  0  0  0
   13.5000   -5.8320    0.0000 C   0  0
   23.5030   -5.8320    0.0000 C   0  0
   18.5020   -7.0690    0.0000 C   0  0
   23.5030   -6.6570    0.0000 C   0  0
   16.3580   -3.3570    0.0000 C   0  0
   14.9300   -5.8320    0.0000 C   0  0
   16.3580   -5.8320    0.0000 C   0  0
   18.5020    0.3560    0.0000 C   0  0
   17.7870   -5.8320    0.0000 C   0  0
   16.3580   -4.1820    0.0000 C   0  0
    8.4990   -0.4690    0.0000 C   0  0
   18.5020   -7.8940    0.0000 C   0  0
   19.2160    0.7680    0.0000 C   0  0
   19.9310    0.3560    0.0000 C   0  0
   19.9310   -0.4690    0.0000 C   0  0
   20.6450   -0.8820    0.0000 C   0  0
   19.9310   -2.9440    0.0000 C   0  0
   19.9310   -2.1190    0.0000 C   0  0
   19.2160   -3.3570    0.0000 C   0  0
   20.6450   -1.7070    0.0000 C   0  0
   19.2160   -4.1820    0.0000 C   0  0
   18.5020   -4.5940    0.0000 C   0  0
  1 44  1  0
  1 49  1  0
  2 43  1  0
  2 53  1  0
  3 50  1  0
  3 52  1  0
  4 44  2  0
  5 52  2  0
  6 53  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 20  1  0
 14 29  1  0
 15 16  1  0
 15 17  1  0
 16 21  1  0
 17 25  1  0
 18 19  1  0
 18 24  1  0
 19 26  1  0
 20 44  1  0
 21 30  1  0
 22 23  1  0
 22 27  1  0
 23 28  1  0
 24 31  1  0
 25 37  1  0
 26 33  1  0
 27 35  1  0
 28 36  1  0
 29 37  2  0
 30 41  1  0
 31 40  1  0
 32 34  1  0
 32 38  1  0
 33 45  1  0
 34 39  1  0
 35 46  1  0
 36 47  1  0
 38 42  1  0
 39 48  1  0
 40 52  1  0
 41 54  1  0
 42 51  1  0
 43 49  1  6
 43 50  1  0
 45 47  2  0
 46 55  1  0
 48 53  1  0
 51 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 63  2  0
 60 61  1  0
 60 62  1  0
 61 63  1  0
 62 64  1  0
 64 65  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]
LMGL03010538

> <Source_Id>
HMDB05460
LMGL03010538

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13331

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   26.6670  -13.8040    0.0000 O   0  0
   28.0960  -12.9790    0.0000 O   0  0
   25.2380  -12.9790    0.0000 O   0  0
   28.8110  -11.7410    0.0000 O   0  0
   25.2380  -13.8040    0.0000 O   0  0
   24.5240  -11.7410    0.0000 O   0  0
   31.6680  -12.5660    0.0000 C   0  0
   32.3830  -12.9790    0.0000 C   0  0
   33.8120  -15.4540    0.0000 C   0  0
   34.5260  -15.0410    0.0000 C   0  0
   30.9540  -12.9790    0.0000 C   0  0
   33.0970  -12.5660    0.0000 C   0  0
   33.8120  -16.2790    0.0000 C   0  0
   34.5260  -14.2160    0.0000 C   0  0
   30.2400  -12.5660    0.0000 C   0  0
   24.5240  -16.6910    0.0000 C   0  0
   33.8120  -12.9790    0.0000 C   0  0
   33.0970  -16.6910    0.0000 C   0  0
   25.2380  -16.2790    0.0000 C   0  0
   35.2410  -13.8040    0.0000 C   0  0
   24.5240  -17.5160    0.0000 C   0  0
   21.6660  -12.5660    0.0000 C   0  0
   22.3800  -12.9790    0.0000 C   0  0
   20.9510  -12.9790    0.0000 C   0  0
   25.2380  -15.4540    0.0000 C   0  0
   23.8090  -17.9290    0.0000 C   0  0
   23.0950  -12.5660    0.0000 C   0  0
   29.5250  -12.9790    0.0000 C   0  0
   20.2370  -12.5660    0.0000 C   0  0
   33.0970  -17.5160    0.0000 C   0  0
   34.5260  -12.5660    0.0000 C   0  0
   35.2410  -12.9790    0.0000 C   0  0
   25.9530  -15.0410    0.0000 C   0  0
   26.6670  -12.9790    0.0000 C   0  0  2  0  0  0
   23.8090  -12.9790    0.0000 C   0  0
   23.8090  -18.7540    0.0000 C   0  0
   19.5220  -12.9790    0.0000 C   0  0
   27.3820  -12.5660    0.0000 C   0  0
   25.9530  -12.5660    0.0000 C   0  0
   28.8110  -12.5660    0.0000 C   0  0
   25.9530  -14.2160    0.0000 C   0  0
   32.3830  -17.9290    0.0000 C   0  0
   24.5240  -12.5660    0.0000 C   0  0
   23.0950  -19.1660    0.0000 C   0  0
   18.8080  -12.5660    0.0000 C   0  0
   22.3800  -18.7540    0.0000 C   0  0
   18.8080  -11.7410    0.0000 C   0  0
   22.3800  -17.9290    0.0000 C   0  0
   19.5220  -11.3290    0.0000 C   0  0
   22.3800  -15.4540    0.0000 C   0  0
   21.6660  -10.0910    0.0000 C   0  0
   22.3800  -16.2790    0.0000 C   0  0
   21.6660  -17.5160    0.0000 C   0  0
   20.9510  -10.5040    0.0000 C   0  0
   19.5220  -10.5040    0.0000 C   0  0
   23.0950  -15.0410    0.0000 C   0  0
   22.3800  -10.5040    0.0000 C   0  0
   21.6660  -16.6910    0.0000 C   0  0
   20.2370  -10.0910    0.0000 C   0  0
   23.0950  -14.2160    0.0000 C   0  0
   23.0950  -10.0910    0.0000 C   0  0
   23.8090  -13.8040    0.0000 C   0  0
   23.8090  -10.5040    0.0000 C   0  0
  1 34  1  0
  1 41  1  0
  2 38  1  0
  2 40  1  0
  3 39  1  0
  3 43  1  0
  4 40  2  0
  5 41  2  0
  6 43  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 17  1  0
 13 18  1  0
 14 20  1  0
 15 28  1  0
 16 19  1  0
 16 21  1  0
 17 31  1  0
 18 30  1  0
 19 25  1  0
 20 32  1  0
 21 26  1  0
 22 23  1  0
 22 24  1  0
 23 27  1  0
 24 29  1  0
 25 33  1  0
 26 36  1  0
 27 35  1  0
 28 40  1  0
 29 37  1  0
 30 42  1  0
 31 32  2  0
 33 41  1  0
 34 38  1  0
 34 39  1  1
 35 43  1  0
 36 44  1  0
 37 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 48 53  1  0
 49 55  1  0
 50 52  1  0
 50 56  1  0
 51 54  1  0
 51 57  1  0
 52 58  1  0
 53 58  2  0
 54 59  1  0
 55 59  2  0
 56 60  1  0
 57 61  1  0
 60 62  1  0
 61 63  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
LMGL03010327

> <Source_Id>
HMDB05461
LMGL03010327

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13332

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   15.2350  -10.5650    0.0000 O   0  0
   13.0910  -10.9770    0.0000 O   0  0
   15.2350  -12.2150    0.0000 O   0  0
   12.3770   -9.7400    0.0000 O   0  0
   15.9490  -11.8020    0.0000 O   0  0
   14.5200  -13.4520    0.0000 O   0  0
    9.5190  -10.5650    0.0000 C   0  0
    8.8050  -10.9770    0.0000 C   0  0
    9.5190   -9.7400    0.0000 C   0  0
    8.8050   -9.3270    0.0000 C   0  0
   10.2340  -10.9770    0.0000 C   0  0
    8.0900  -10.5650    0.0000 C   0  0
   10.2340   -9.3270    0.0000 C   0  0
    8.0900   -9.7400    0.0000 C   0  0
   10.9480  -10.5650    0.0000 C   0  0
    7.3760  -10.9770    0.0000 C   0  0
   10.9480   -9.7400    0.0000 C   0  0
    7.3760   -9.3270    0.0000 C   0  0
   18.8070  -10.9770    0.0000 C   0  0
   18.0930  -10.5650    0.0000 C   0  0
   19.5220  -10.5650    0.0000 C   0  0
   17.3780  -10.9770    0.0000 C   0  0
   20.2360  -10.9770    0.0000 C   0  0
   11.6620  -10.9770    0.0000 C   0  0
   11.6620   -9.3270    0.0000 C   0  0
    6.6610  -10.5650    0.0000 C   0  0
    6.6610   -9.7400    0.0000 C   0  0
   16.6640  -10.5650    0.0000 C   0  0
   20.9510  -10.5650    0.0000 C   0  0
   14.5200  -10.9770    0.0000 C   0  0  2  0  0  0
   11.6620   -8.5020    0.0000 C   0  0
   12.3770  -10.5650    0.0000 C   0  0
   15.9490  -10.9770    0.0000 C   0  0
   13.8060  -10.5650    0.0000 C   0  0
   21.6650  -10.9770    0.0000 C   0  0
   14.5200  -11.8020    0.0000 C   0  0
   21.6650  -11.8020    0.0000 C   0  0
   20.9510  -12.2150    0.0000 C   0  0
   18.8070  -13.4520    0.0000 C   0  0
   19.5220  -13.0400    0.0000 C   0  0
   20.9510  -13.0400    0.0000 C   0  0
   18.0930  -13.0400    0.0000 C   0  0
   15.2350  -13.0400    0.0000 C   0  0
   15.9490  -13.4520    0.0000 C   0  0
   20.2360  -13.4520    0.0000 C   0  0
   15.9490  -14.2770    0.0000 C   0  0
   17.3780  -13.4520    0.0000 C   0  0
   16.6640  -14.6900    0.0000 C   0  0
   16.6640  -13.0400    0.0000 C   0  0
   13.8060  -17.1650    0.0000 C   0  0
   13.0910  -16.7520    0.0000 C   0  0
   14.5200  -16.7520    0.0000 C   0  0
   12.3770  -17.1650    0.0000 C   0  0
   16.6640  -15.5150    0.0000 C   0  0
   15.2350  -17.1650    0.0000 C   0  0
   15.9490  -15.9270    0.0000 C   0  0
   11.6620  -16.7520    0.0000 C   0  0
   15.2350  -15.5150    0.0000 C   0  0
   11.6620  -15.9270    0.0000 C   0  0
   12.3770  -15.5150    0.0000 C   0  0
   14.5200  -15.9270    0.0000 C   0  0
   12.3770  -14.6900    0.0000 C   0  0
   13.8060  -14.6900    0.0000 C   0  0
   13.8060  -15.5150    0.0000 C   0  0
   13.0910  -14.2770    0.0000 C   0  0
 30  1  1  1
  1 33  1  0
  2 32  1  0
  2 34  1  0
  3 36  1  0
  3 43  1  0
  4 32  2  0
  5 33  2  0
  6 43  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 24  1  0
 16 26  1  0
 17 25  1  0
 18 27  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 28  1  0
 23 29  1  0
 24 32  1  0
 25 31  1  0
 26 27  2  0
 28 33  1  0
 29 35  1  0
 30 34  1  0
 30 36  1  0
 35 37  2  0
 37 38  1  0
 38 41  1  0
 39 40  1  0
 39 42  1  0
 40 45  1  0
 41 45  2  0
 42 47  1  0
 43 44  1  0
 44 46  1  0
 46 48  1  0
 47 49  1  0
 48 54  1  0
 50 51  1  0
 50 52  1  0
 51 53  1  0
 52 55  1  0
 53 57  1  0
 54 56  2  0
 56 58  1  0
 57 59  2  0
 58 61  1  0
 59 60  1  0
 60 62  1  0
 61 64  2  0
 62 65  2  0
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03010741

> <Source_Id>
HMDB05462
LMGL03010741

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13333

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   28.0810  -12.2770    0.0000 O   0  0
   27.3660  -13.5150    0.0000 O   0  0
   29.5100  -11.4520    0.0000 O   0  0
   30.9390  -12.2770    0.0000 O   0  0
   30.9390  -11.4520    0.0000 O   0  0
   31.6530  -13.5150    0.0000 O   0  0
   18.7930  -11.0400    0.0000 C   0  0
   19.5070  -11.4520    0.0000 C   0  0
   23.7940  -12.2770    0.0000 C   0  0
   24.5080  -12.6900    0.0000 C   0  0
   18.0780  -11.4520    0.0000 C   0  0
   20.2220  -11.0400    0.0000 C   0  0
   23.0790  -12.6900    0.0000 C   0  0
   25.2230  -12.2770    0.0000 C   0  0
   17.3640  -11.0400    0.0000 C   0  0
   20.9360  -11.4520    0.0000 C   0  0
   22.3650  -12.2770    0.0000 C   0  0
   25.9370  -12.6900    0.0000 C   0  0
   16.6490  -11.4520    0.0000 C   0  0
   20.9360  -12.2770    0.0000 C   0  0
   21.6500  -12.6900    0.0000 C   0  0
   26.6520  -12.2770    0.0000 C   0  0
   15.9350  -11.0400    0.0000 C   0  0
   27.3660  -12.6900    0.0000 C   0  0
   28.7950  -12.6900    0.0000 C   0  0
   29.5100  -12.2770    0.0000 C   0  0  2  0  0  0
   30.2240  -12.6900    0.0000 C   0  0
   30.2240  -10.2150    0.0000 C   0  0
   30.2240  -11.0400    0.0000 C   0  0
   30.9390   -9.8020    0.0000 C   0  0
   32.3680  -12.2770    0.0000 C   0  0
   31.6530  -12.6900    0.0000 C   0  0
   30.9390   -8.9770    0.0000 C   0  0
   33.0820  -12.6900    0.0000 C   0  0
   30.2240   -5.2650    0.0000 C   0  0
   33.0820  -11.0400    0.0000 C   0  0
   30.9390   -4.8520    0.0000 C   0  0
   33.0820  -10.2150    0.0000 C   0  0
   33.7960  -12.2770    0.0000 C   0  0
   30.2240   -6.0900    0.0000 C   0  0
   33.7960  -11.4520    0.0000 C   0  0
   30.9390   -4.0270    0.0000 C   0  0
   32.3680   -9.8020    0.0000 C   0  0
   31.6530   -8.5650    0.0000 C   0  0
   29.5100   -6.5020    0.0000 C   0  0
   34.5110  -11.0400    0.0000 C   0  0
   34.5110  -12.6900    0.0000 C   0  0
   31.6530   -3.6150    0.0000 C   0  0
   32.3680   -8.9770    0.0000 C   0  0
   31.6530   -7.7400    0.0000 C   0  0
   30.9390   -7.3270    0.0000 C   0  0
   32.3680   -4.0270    0.0000 C   0  0
   33.0820   -8.5650    0.0000 C   0  0
   35.2250  -12.2770    0.0000 C   0  0
   32.3680   -4.8520    0.0000 C   0  0
   33.7960   -8.9770    0.0000 C   0  0
   35.2250  -11.4520    0.0000 C   0  0
   30.9390   -6.5020    0.0000 C   0  0
   33.0820   -5.2650    0.0000 C   0  0
   32.3680   -6.5020    0.0000 C   0  0
   34.5110   -8.5650    0.0000 C   0  0
   35.9400  -11.0400    0.0000 C   0  0
   31.6530   -6.0900    0.0000 C   0  0
   33.0820   -6.0900    0.0000 C   0  0
   35.2250   -9.8020    0.0000 C   0  0
   35.2250   -8.9770    0.0000 C   0  0
   35.9400  -10.2150    0.0000 C   0  0
  1 24  1  0
  1 25  1  0
  2 24  2  0
  3 26  1  0
  3 29  1  0
  4 27  1  0
  4 32  1  0
  5 29  2  0
  6 32  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 21  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  1
 28 29  1  0
 28 30  1  0
 30 33  1  0
 31 32  1  0
 31 34  1  0
 33 44  1  0
 34 39  1  0
 35 37  1  0
 35 40  1  0
 36 38  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 39 47  1  0
 40 45  1  0
 41 46  1  0
 42 48  1  0
 43 49  1  0
 44 50  2  0
 47 54  2  0
 48 52  2  0
 49 53  2  0
 50 51  1  0
 51 58  1  0
 52 55  1  0
 53 56  1  0
 54 57  1  0
 55 59  1  0
 56 61  1  0
 57 62  1  0
 58 63  2  0
 59 64  2  0
 60 63  1  0
 60 64  1  0
 61 66  2  0
 62 67  2  0
 65 66  1  0
 65 67  1  0
M  END
> <Synonyms>
TG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011239

> <Source_Id>
HMDB05463
LMGL03011239

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13334

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   28.8250  -15.1170    0.0000 O   0  0
   30.2540  -14.2920    0.0000 O   0  0
   27.3960  -14.2920    0.0000 O   0  0
   27.3960  -15.1170    0.0000 O   0  0
   30.9690  -13.0550    0.0000 O   0  0
   26.6820  -13.0550    0.0000 O   0  0
   26.6820  -18.8300    0.0000 C   0  0
   25.9670  -19.2420    0.0000 C   0  0
   26.6820  -18.0050    0.0000 C   0  0
   34.5410  -14.2920    0.0000 C   0  0
   23.1090  -14.2920    0.0000 C   0  0
   35.2550  -13.8800    0.0000 C   0  0
   22.3950  -13.8800    0.0000 C   0  0
   33.8260  -13.8800    0.0000 C   0  0
   23.8240  -13.8800    0.0000 C   0  0
   25.9670  -20.0670    0.0000 C   0  0
   35.9700  -14.2920    0.0000 C   0  0
   21.6800  -14.2920    0.0000 C   0  0
   27.3960  -17.5920    0.0000 C   0  0
   33.1120  -14.2920    0.0000 C   0  0
   24.5380  -14.2920    0.0000 C   0  0
   25.2530  -20.4800    0.0000 C   0  0
   36.6840  -13.8800    0.0000 C   0  0
   20.9660  -13.8800    0.0000 C   0  0
   27.3960  -16.7670    0.0000 C   0  0
   32.3980  -13.8800    0.0000 C   0  0
   25.2530  -13.8800    0.0000 C   0  0
   25.2530  -21.3050    0.0000 C   0  0
   37.3990  -14.2920    0.0000 C   0  0
   20.2520  -14.2920    0.0000 C   0  0
   28.1110  -16.3550    0.0000 C   0  0
   24.5380  -19.2420    0.0000 C   0  0
   38.1130  -16.3550    0.0000 C   0  0
   21.6800  -12.6420    0.0000 C   0  0
   25.2530  -18.8300    0.0000 C   0  0
   31.6830  -14.2920    0.0000 C   0  0
   25.9670  -14.2920    0.0000 C   0  0
   37.3990  -16.7670    0.0000 C   0  0
   22.3950  -13.0550    0.0000 C   0  0
   24.5380  -20.0670    0.0000 C   0  0
   38.1130  -15.5300    0.0000 C   0  0
   20.9660  -13.0550    0.0000 C   0  0
   25.2530  -18.0050    0.0000 C   0  0
   37.3990  -17.5920    0.0000 C   0  0
   23.1090  -12.6420    0.0000 C   0  0
   23.8240  -20.4800    0.0000 C   0  0
   38.8280  -15.1170    0.0000 C   0  0
   20.2520  -12.6420    0.0000 C   0  0
   28.8250  -14.2920    0.0000 C   0  0
   24.5380  -21.7170    0.0000 C   0  0
   38.1130  -13.8800    0.0000 C   0  0
   19.5370  -13.8800    0.0000 C   0  0
   25.9670  -17.5920    0.0000 C   0  0
   36.6840  -18.0050    0.0000 C   0  0
   23.8240  -13.0550    0.0000 C   0  0
   23.8240  -21.3050    0.0000 C   0  0
   38.8280  -14.2920    0.0000 C   0  0
   19.5370  -13.0550    0.0000 C   0  0
   28.1110  -15.5300    0.0000 C   0  0
   29.5400  -13.8800    0.0000 C   0  0
   28.1110  -13.8800    0.0000 C   0  0
   30.9690  -13.8800    0.0000 C   0  0
   26.6820  -13.8800    0.0000 C   0  0
   25.9670  -16.7670    0.0000 C   0  0
   36.6840  -18.8300    0.0000 C   0  0
   24.5380  -12.6420    0.0000 C   0  0
   26.6820  -16.3550    0.0000 C   0  0
   35.9700  -19.2420    0.0000 C   0  0
   25.2530  -13.0550    0.0000 C   0  0
  1 49  1  0
  1 59  1  0
  2 60  1  0
  2 62  1  0
  3 61  1  0
  3 63  1  0
  4 59  2  0
  5 62  2  0
  6 63  2  0
  7  8  1  0
  7  9  1  0
  8 16  1  0
  9 19  1  0
 10 12  1  0
 10 14  1  0
 11 13  1  0
 11 15  1  0
 12 17  1  0
 13 18  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 36  1  0
 27 37  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 59  1  0
 32 35  1  0
 32 40  1  0
 33 38  1  0
 33 41  1  0
 34 39  1  0
 34 42  1  0
 35 43  1  0
 36 62  1  0
 37 63  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 53  1  0
 44 54  1  0
 45 55  1  0
 46 56  1  0
 47 57  1  0
 48 58  1  0
 49 60  1  0
 49 61  1  0
 50 56  2  0
 51 57  2  0
 52 58  2  0
 53 64  1  0
 54 65  1  0
 55 66  1  0
 64 67  1  0
 65 68  1  0
 66 69  1  0
M  END
> <Synonyms>
TG(20:1(11Z)/20:1(11Z)/20:1(11Z))
LMGL03011156

> <Source_Id>
HMDB05464
LMGL03011156

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:1(11Z)/20:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13335

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   25.7530   -4.8420    0.0000 O   0  0
   27.8960   -4.4290    0.0000 O   0  0
   25.0380   -3.6040    0.0000 O   0  0
   28.6110   -5.6670    0.0000 O   0  0
   25.7530   -3.1920    0.0000 O   0  0
   26.4670   -1.9540    0.0000 O   0  0
   21.4660   -4.8420    0.0000 C   0  0
   20.7520   -4.4290    0.0000 C   0  0
   32.1830   -4.4290    0.0000 C   0  0
   32.8980   -4.8420    0.0000 C   0  0
   22.1800   -4.4290    0.0000 C   0  0
   31.4690   -4.8420    0.0000 C   0  0
   20.0370   -4.8420    0.0000 C   0  0
   33.6120   -4.4290    0.0000 C   0  0
   22.8950   -4.8420    0.0000 C   0  0
   30.7540   -4.4290    0.0000 C   0  0
   19.3230   -4.4290    0.0000 C   0  0
   34.3260   -4.8420    0.0000 C   0  0
   23.6090   -4.4290    0.0000 C   0  0
   30.0400   -4.8420    0.0000 C   0  0
   18.6080   -4.8420    0.0000 C   0  0
   35.0410   -4.4290    0.0000 C   0  0
   20.0370   -3.1920    0.0000 C   0  0
   33.6120   -6.0790    0.0000 C   0  0
   20.7520   -3.6040    0.0000 C   0  0
   32.8980   -5.6670    0.0000 C   0  0
   24.3240   -4.8420    0.0000 C   0  0
   19.3230   -3.6040    0.0000 C   0  0
   34.3260   -5.6670    0.0000 C   0  0
   29.3250   -4.4290    0.0000 C   0  0
   21.4660   -3.1920    0.0000 C   0  0
   32.1830   -6.0790    0.0000 C   0  0
   18.6080   -3.1920    0.0000 C   0  0
   35.0410   -6.0790    0.0000 C   0  0
   17.8940   -4.4290    0.0000 C   0  0
   35.7550   -4.8420    0.0000 C   0  0
   22.1800   -3.6040    0.0000 C   0  0
   31.4690   -5.6670    0.0000 C   0  0
   17.8940   -3.6040    0.0000 C   0  0
   35.7550   -5.6670    0.0000 C   0  0
   25.0380   -4.4290    0.0000 C   0  0
   22.8950   -3.1920    0.0000 C   0  0
   30.7540   -6.0790    0.0000 C   0  0
   26.4670   -4.4290    0.0000 C   0  0  2  0  0  0
   28.6110   -4.8420    0.0000 C   0  0
   27.1820   -4.8420    0.0000 C   0  0
   26.4670   -3.6040    0.0000 C   0  0
   23.6090   -3.6040    0.0000 C   0  0
   30.0400   -5.6670    0.0000 C   0  0
   25.7530   -2.3670    0.0000 C   0  0
   25.0380   -1.9540    0.0000 C   0  0
   25.0380   -1.1290    0.0000 C   0  0
   24.3240   -0.7170    0.0000 C   0  0
   24.3240    0.1080    0.0000 C   0  0
   27.1820    1.7580    0.0000 C   0  0
   27.8960    1.3460    0.0000 C   0  0
   25.0380    0.5210    0.0000 C   0  0
   26.4670    1.3460    0.0000 C   0  0
   28.6110    1.7580    0.0000 C   0  0
   25.7530    0.1080    0.0000 C   0  0
   25.7530    1.7580    0.0000 C   0  0
   29.3250    1.3460    0.0000 C   0  0
   26.4670    0.5210    0.0000 C   0  0
   29.3250    0.5210    0.0000 C   0  0
   28.6110    0.1080    0.0000 C   0  0
   27.1820    0.1080    0.0000 C   0  0
   27.1820   -0.7170    0.0000 C   0  0
   28.6110   -0.7170    0.0000 C   0  0
   27.8960   -1.1290    0.0000 C   0  0
  1 41  1  0
 44  1  1  1
  2 45  1  0
  2 46  1  0
  3 41  2  0
  4 45  2  0
  5 47  1  0
  5 50  1  0
  6 50  2  0
  7  8  1  0
  7 11  1  0
  8 13  1  0
  9 10  1  0
  9 12  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 27  1  0
 20 30  1  0
 21 35  1  0
 22 36  1  0
 23 25  1  0
 23 28  1  0
 24 26  1  0
 24 29  1  0
 25 31  1  0
 26 32  1  0
 27 41  1  0
 28 33  1  0
 29 34  1  0
 30 45  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 39  2  0
 36 40  2  0
 37 42  1  0
 38 43  1  0
 42 48  1  0
 43 49  1  0
 44 46  1  0
 44 47  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 57  2  0
 55 56  1  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
 58 61  1  0
 59 62  1  0
 60 63  1  0
 62 64  2  0
 63 66  2  0
 64 65  1  0
 65 68  1  0
 66 67  1  0
 67 69  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:1(11Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011396

> <Source_Id>
HMDB05465
LMGL03011396

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:1(11Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13336

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   30.7310  -13.5360    0.0000 O   0  0
   30.0170  -14.7740    0.0000 O   0  0
   32.1600  -12.7120    0.0000 O   0  0
   33.5890  -13.5360    0.0000 O   0  0
   33.5890  -12.7120    0.0000 O   0  0
   34.3030  -14.7740    0.0000 O   0  0
   26.4440  -13.5360    0.0000 C   0  0
   25.7300  -13.9490    0.0000 C   0  0
   27.1590  -13.9490    0.0000 C   0  0
   25.0150  -13.5360    0.0000 C   0  0
   27.8730  -13.5360    0.0000 C   0  0
   24.3010  -13.9490    0.0000 C   0  0
   28.5880  -13.9490    0.0000 C   0  0
   23.5860  -13.5360    0.0000 C   0  0
   20.7280  -12.7120    0.0000 C   0  0
   20.0140  -12.2990    0.0000 C   0  0
   21.4430  -12.2990    0.0000 C   0  0
   19.3000  -12.7120    0.0000 C   0  0
   22.1570  -12.7120    0.0000 C   0  0
   29.3020  -13.5360    0.0000 C   0  0
   18.5850  -12.2990    0.0000 C   0  0
   22.8720  -13.9490    0.0000 C   0  0
   22.1570  -13.5360    0.0000 C   0  0
   17.8710  -12.7120    0.0000 C   0  0
   30.0170  -13.9490    0.0000 C   0  0
   17.1560  -12.2990    0.0000 C   0  0
   31.4460  -13.9490    0.0000 C   0  0
   32.1600  -13.5360    0.0000 C   0  0  2  0  0  0
   32.8740  -13.9490    0.0000 C   0  0
   32.8740  -12.2990    0.0000 C   0  0
   32.8740  -11.4740    0.0000 C   0  0
   33.5890  -11.0620    0.0000 C   0  0
   34.3030  -13.9490    0.0000 C   0  0
   35.0180  -13.5360    0.0000 C   0  0
   33.5890  -10.2360    0.0000 C   0  0
   35.7320  -13.9490    0.0000 C   0  0
   36.4470  -13.5360    0.0000 C   0  0
   39.3050   -7.7620    0.0000 C   0  0
   38.5900   -7.3490    0.0000 C   0  0
   35.7320  -12.2990    0.0000 C   0  0
   35.7320  -11.4740    0.0000 C   0  0
   34.3030   -9.8240    0.0000 C   0  0
   40.0190   -7.3490    0.0000 C   0  0
   36.4470  -12.7120    0.0000 C   0  0
   37.8760   -7.7620    0.0000 C   0  0
   35.0180  -11.0620    0.0000 C   0  0
   37.1610  -13.9490    0.0000 C   0  0
   34.3030   -8.9990    0.0000 C   0  0
   40.7340   -7.7620    0.0000 C   0  0
   37.1610  -12.2990    0.0000 C   0  0
   37.1610   -7.3490    0.0000 C   0  0
   35.0180  -10.2360    0.0000 C   0  0
   33.5890   -8.5860    0.0000 C   0  0
   37.8760  -13.5360    0.0000 C   0  0
   36.4470   -7.7620    0.0000 C   0  0
   35.7320   -9.8240    0.0000 C   0  0
   37.8760  -12.7120    0.0000 C   0  0
   36.4470   -8.5860    0.0000 C   0  0
   36.4470  -10.2360    0.0000 C   0  0
   33.5890   -7.7620    0.0000 C   0  0
   35.0180   -7.7620    0.0000 C   0  0
   38.5900  -12.2990    0.0000 C   0  0
   35.7320   -8.9990    0.0000 C   0  0
   34.3030   -7.3490    0.0000 C   0  0
   36.4470  -11.0620    0.0000 C   0  0
   37.8760  -11.0620    0.0000 C   0  0
   35.0180   -8.5860    0.0000 C   0  0
   38.5900  -11.4740    0.0000 C   0  0
   37.1610  -11.4740    0.0000 C   0  0
  1 25  1  0
  1 27  1  0
  2 25  2  0
  3 28  1  0
  3 30  1  0
  4 29  1  0
  4 33  1  0
  5 30  2  0
  6 33  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 20  1  0
 14 22  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 19 23  1  0
 20 25  1  0
 21 24  1  0
 22 23  2  0
 24 26  1  0
 27 28  1  0
 28 29  1  1
 30 31  1  0
 31 32  1  0
 32 35  1  0
 33 34  1  0
 34 36  1  0
 35 42  1  0
 36 37  1  0
 37 47  1  0
 38 39  1  0
 38 43  1  0
 39 45  1  0
 40 41  1  0
 40 44  1  0
 41 46  1  0
 42 48  2  0
 43 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  0
 47 54  2  0
 48 53  1  0
 51 55  2  0
 52 56  2  0
 53 60  1  0
 54 57  1  0
 55 58  1  0
 56 59  1  0
 57 62  1  0
 58 63  1  0
 59 65  1  0
 60 64  2  0
 61 64  1  0
 61 67  1  0
 62 68  2  0
 63 67  2  0
 65 69  2  0
 66 68  1  0
 66 69  1  0
M  END
> <Synonyms>
TG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011622

> <Source_Id>
HMDB05466
LMGL03011622

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13337

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.5260  -13.3940    0.0000 O   0  0
   40.6690  -13.8070    0.0000 O   0  0
   39.9550  -15.0440    0.0000 O   0  0
   37.8120  -14.6320    0.0000 O   0  0
   41.3840  -12.5690    0.0000 O   0  0
   39.2400  -16.2820    0.0000 O   0  0
   31.3810  -13.3940    0.0000 C   0  0
   30.6670  -13.8070    0.0000 C   0  0
   47.8140  -13.8070    0.0000 C   0  0
   48.5280  -13.3940    0.0000 C   0  0
   32.0960  -13.8070    0.0000 C   0  0
   29.9520  -13.3940    0.0000 C   0  0
   47.1000  -13.3940    0.0000 C   0  0
   49.2430  -13.8070    0.0000 C   0  0
   32.8100  -13.3940    0.0000 C   0  0
   29.2380  -13.8070    0.0000 C   0  0
   46.3850  -13.8070    0.0000 C   0  0
   49.9580  -13.3940    0.0000 C   0  0
   33.5250  -13.8070    0.0000 C   0  0
   28.5230  -13.3940    0.0000 C   0  0
   50.6720  -13.8070    0.0000 C   0  0
   45.6710  -13.3940    0.0000 C   0  0
   34.2390  -13.3940    0.0000 C   0  0
   27.8090  -13.8070    0.0000 C   0  0
   51.3860  -13.3940    0.0000 C   0  0
   44.9560  -13.8070    0.0000 C   0  0
   34.9540  -13.8070    0.0000 C   0  0
   27.0940  -13.3940    0.0000 C   0  0
   52.1010  -13.8070    0.0000 C   0  0
   44.2420  -13.3940    0.0000 C   0  0
   35.6680  -13.3940    0.0000 C   0  0
   26.3800  -13.8070    0.0000 C   0  0
   52.8150  -13.3940    0.0000 C   0  0
   43.5270  -13.8070    0.0000 C   0  0
   36.3820  -13.8070    0.0000 C   0  0
   25.6660  -13.3940    0.0000 C   0  0
   53.5300  -13.8070    0.0000 C   0  0
   42.8130  -13.3940    0.0000 C   0  0
   37.0970  -13.3940    0.0000 C   0  0
   24.9510  -13.8070    0.0000 C   0  0
   54.2440  -13.3940    0.0000 C   0  0
   42.0980  -13.8070    0.0000 C   0  0
   24.2360  -13.3940    0.0000 C   0  0
   54.9590  -13.8070    0.0000 C   0  0
   37.8120  -13.8070    0.0000 C   0  0
   41.3840  -13.3940    0.0000 C   0  0
   39.2400  -13.8070    0.0000 C   0  0  1  0  0  0
   39.9550  -13.3940    0.0000 C   0  0
   39.2400  -14.6320    0.0000 C   0  0
   41.3840  -17.5190    0.0000 C   0  0
   41.3840  -18.3440    0.0000 C   0  0
   40.6690  -17.1070    0.0000 C   0  0
   42.0980  -18.7570    0.0000 C   0  0
   40.6690  -16.2820    0.0000 C   0  0
   42.0980  -19.5820    0.0000 C   0  0
   39.9550  -15.8690    0.0000 C   0  0
   42.8130  -19.9940    0.0000 C   0  0
   42.8130  -20.8190    0.0000 C   0  0
   42.0980  -21.2320    0.0000 C   0  0
   41.3840  -20.8190    0.0000 C   0  0
   40.6690  -21.2320    0.0000 C   0  0
   39.2400  -19.5820    0.0000 C   0  0
   39.9550  -19.9940    0.0000 C   0  0
   39.2400  -18.7570    0.0000 C   0  0
   39.9550  -20.8190    0.0000 C   0  0
   38.5260  -18.3440    0.0000 C   0  0
   38.5260  -17.5190    0.0000 C   0  0
  1 45  1  0
 47  1  1  1
  2 46  1  0
  2 48  1  0
  3 49  1  0
  3 56  1  0
  4 45  2  0
  5 46  2  0
  6 56  2  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 21  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 45  1  0
 40 43  1  0
 41 44  1  0
 42 46  1  0
 47 48  1  0
 47 49  1  0
 50 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 65  2  0
 62 63  1  0
 62 64  1  0
 63 65  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/20:0/20:0)[iso3]
LMGL03010717

> <Source_Id>
HMDB05467
LMGL03010717

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/20:0/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
13338

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   14.6730    0.1210    0.0000 O   0  0
   16.8160    0.5330    0.0000 O   0  0
   13.9580    1.3580    0.0000 O   0  0
   14.6730    1.7710    0.0000 O   0  0
   17.5310   -0.7040    0.0000 O   0  0
   15.3870    3.0080    0.0000 O   0  0
    7.5280    0.1210    0.0000 C   0  0
    6.8140    0.5330    0.0000 C   0  0
    8.2420    0.5330    0.0000 C   0  0
    6.0990    0.1210    0.0000 C   0  0
    8.9570    0.1210    0.0000 C   0  0
    5.3850    0.5330    0.0000 C   0  0
    9.6720    0.5330    0.0000 C   0  0
    4.6700    0.1210    0.0000 C   0  0
   10.3860    0.1210    0.0000 C   0  0
    3.9560    0.5330    0.0000 C   0  0
   11.1000    0.5330    0.0000 C   0  0
    3.2410    0.1210    0.0000 C   0  0
   11.8150    0.1210    0.0000 C   0  0
    2.5270    0.5330    0.0000 C   0  0
    1.8120    0.1210    0.0000 C   0  0
   12.5290    0.5330    0.0000 C   0  0
    1.0980    0.5330    0.0000 C   0  0
   13.2440    0.1210    0.0000 C   0  0
   21.1030    0.5330    0.0000 C   0  0
   21.8180    0.1210    0.0000 C   0  0
   20.3890    0.1210    0.0000 C   0  0
   22.5320    0.5330    0.0000 C   0  0
   19.6740    0.5330    0.0000 C   0  0
   23.2460    0.1210    0.0000 C   0  0
    0.3830    0.1210    0.0000 C   0  0
   18.9600    0.1210    0.0000 C   0  0
   13.9580    0.5330    0.0000 C   0  0
   23.9610    0.5330    0.0000 C   0  0
   18.2450    0.5330    0.0000 C   0  0
   22.5320   -1.1170    0.0000 C   0  0
   15.3870    0.5330    0.0000 C   0  0  1  0  0  0
   21.8180   -0.7040    0.0000 C   0  0
   23.2460   -0.7040    0.0000 C   0  0
   21.1030   -1.1170    0.0000 C   0  0
   23.9610   -1.1170    0.0000 C   0  0
   24.6750    0.1210    0.0000 C   0  0
   16.1020    0.1210    0.0000 C   0  0
   20.3890   -0.7040    0.0000 C   0  0
   15.3870    1.3580    0.0000 C   0  0
   24.6750   -0.7040    0.0000 C   0  0
   13.2440    5.0710    0.0000 C   0  0
   13.2440    4.2460    0.0000 C   0  0
   17.5310    0.1210    0.0000 C   0  0
   12.5290    5.4830    0.0000 C   0  0
   13.9580    3.8330    0.0000 C   0  0
   19.6740   -1.1170    0.0000 C   0  0
   12.5290    6.3080    0.0000 C   0  0
   13.9580    3.0080    0.0000 C   0  0
   11.8150    6.7210    0.0000 C   0  0
   14.6730    2.5960    0.0000 C   0  0
   18.9600   -0.7040    0.0000 C   0  0
   11.8150    7.5460    0.0000 C   0  0
   12.5290    7.9580    0.0000 C   0  0
   13.2440    7.5460    0.0000 C   0  0
   13.9580    7.9580    0.0000 C   0  0
   15.3870    6.3080    0.0000 C   0  0
   14.6730    6.7210    0.0000 C   0  0
   15.3870    5.4830    0.0000 C   0  0
   14.6730    7.5460    0.0000 C   0  0
   16.1020    5.0710    0.0000 C   0  0
   16.1020    4.2460    0.0000 C   0  0
  1 33  1  0
  1 37  1  0
  2 43  1  0
  2 49  1  0
  3 33  2  0
  4 45  1  0
  4 56  1  0
  5 49  2  0
  6 56  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 24  1  0
 23 31  1  0
 24 33  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 32  1  0
 30 34  1  0
 32 35  1  0
 34 42  1  0
 35 49  1  0
 36 38  1  0
 36 39  1  0
 37 43  1  6
 37 45  1  0
 38 40  1  0
 39 41  1  0
 40 44  1  0
 41 46  1  0
 42 46  2  0
 44 52  1  0
 47 48  1  0
 47 50  1  0
 48 51  1  0
 50 53  1  0
 51 54  1  0
 52 57  1  0
 53 55  1  0
 54 56  1  0
 55 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 65  2  0
 62 63  1  0
 62 64  1  0
 63 65  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/20:0/20:1(11Z))[iso6]
LMGL03010788

> <Source_Id>
HMDB05468
LMGL03010788

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/20:0/20:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13339

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   13.8620    0.1640    0.0000 O   0  0
   13.1480    1.4020    0.0000 O   0  0
   16.0050    0.5760    0.0000 O   0  0
   13.8620    1.8140    0.0000 O   0  0
   16.7200   -0.6610    0.0000 O   0  0
   14.5760    3.0520    0.0000 O   0  0
    6.7170    0.1640    0.0000 C   0  0
    6.0030    0.5760    0.0000 C   0  0
    7.4320    0.5760    0.0000 C   0  0
    5.2880    0.1640    0.0000 C   0  0
    8.1460    0.1640    0.0000 C   0  0
    4.5740    0.5760    0.0000 C   0  0
    8.8610    0.5760    0.0000 C   0  0
    3.8590    0.1640    0.0000 C   0  0
    3.1450    0.5760    0.0000 C   0  0
    9.5750    0.1640    0.0000 C   0  0
    2.4300    0.1640    0.0000 C   0  0
   10.2900    0.5760    0.0000 C   0  0
    1.7160    0.5760    0.0000 C   0  0
   11.0040    0.1640    0.0000 C   0  0
    1.0020    0.1640    0.0000 C   0  0
   11.7190    0.5760    0.0000 C   0  0
    0.2870    0.5760    0.0000 C   0  0
   12.4330    0.1640    0.0000 C   0  0
   -0.4270    0.1640    0.0000 C   0  0
   13.1480    0.5760    0.0000 C   0  0
   14.5760    0.5760    0.0000 C   0  0  2  0  0  0
   19.5780    0.1640    0.0000 C   0  0
   18.8630    0.5760    0.0000 C   0  0
   20.2920    0.5760    0.0000 C   0  0
   18.1490    0.1640    0.0000 C   0  0
   15.2910    0.1640    0.0000 C   0  0
   21.0070    0.1640    0.0000 C   0  0
   14.5760    1.4020    0.0000 C   0  0
   17.4340    0.5760    0.0000 C   0  0
   21.7210    0.5760    0.0000 C   0  0
   16.7200    0.1640    0.0000 C   0  0
   22.4360    0.1640    0.0000 C   0  0
   22.4360   -0.6610    0.0000 C   0  0
   13.8620    2.6390    0.0000 C   0  0
   13.1480    3.0520    0.0000 C   0  0
   21.7210   -1.0740    0.0000 C   0  0
   13.1480    3.8760    0.0000 C   0  0
   19.5780   -2.3110    0.0000 C   0  0
   21.7210   -1.8980    0.0000 C   0  0
   20.2920   -1.8980    0.0000 C   0  0
   12.4330    4.2890    0.0000 C   0  0
   18.8630   -1.8980    0.0000 C   0  0
   21.0070   -2.3110    0.0000 C   0  0
   18.1490   -2.3110    0.0000 C   0  0
   12.4330    5.1140    0.0000 C   0  0
   17.4340   -1.8980    0.0000 C   0  0
   15.2910    6.7640    0.0000 C   0  0
   16.0050    6.3520    0.0000 C   0  0
   14.5760    6.3520    0.0000 C   0  0
   16.7200    6.7640    0.0000 C   0  0
   13.1480    5.5260    0.0000 C   0  0
   13.8620    5.1140    0.0000 C   0  0
   13.8620    6.7640    0.0000 C   0  0
   17.4340    6.3520    0.0000 C   0  0
   14.5760    5.5260    0.0000 C   0  0
   17.4340    5.5260    0.0000 C   0  0
   16.7200    5.1140    0.0000 C   0  0
   15.2910    5.1140    0.0000 C   0  0
   15.2910    4.2890    0.0000 C   0  0
   16.7200    4.2890    0.0000 C   0  0
   16.0050    3.8760    0.0000 C   0  0
  1 26  1  0
  1 27  1  0
  2 26  2  0
  3 32  1  0
  3 37  1  0
  4 34  1  0
  4 40  1  0
  5 37  2  0
  6 40  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 16  1  0
 14 15  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 32  1  1
 27 34  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 33  1  0
 31 35  1  0
 33 36  1  0
 35 37  1  0
 36 38  1  0
 38 39  2  0
 39 42  1  0
 40 41  1  0
 41 43  1  0
 42 45  1  0
 43 47  1  0
 44 46  1  0
 44 48  1  0
 45 49  2  0
 46 49  1  0
 47 51  1  0
 48 50  1  0
 50 52  1  0
 51 57  2  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 59  1  0
 56 60  1  0
 57 58  1  0
 58 61  1  0
 60 62  2  0
 61 64  2  0
 62 63  1  0
 63 66  1  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03011017

> <Source_Id>
HMDB05469
LMGL03011017

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13340

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   14.9700  -11.2040    0.0000 O   0  0
   12.8270  -11.6160    0.0000 O   0  0
   14.9700  -12.8540    0.0000 O   0  0
   15.6840  -12.4410    0.0000 O   0  0
   12.1120  -10.3790    0.0000 O   0  0
   14.2560  -14.0910    0.0000 O   0  0
   19.2570  -11.2040    0.0000 C   0  0
   19.9710  -11.6160    0.0000 C   0  0
    8.5400  -11.6160    0.0000 C   0  0
   18.5420  -11.6160    0.0000 C   0  0
    7.8250  -11.2040    0.0000 C   0  0
    9.2540  -11.2040    0.0000 C   0  0
   20.6860  -11.2040    0.0000 C   0  0
    7.1110  -11.6160    0.0000 C   0  0
   17.8280  -11.2040    0.0000 C   0  0
    9.9690  -11.6160    0.0000 C   0  0
   21.4000  -11.6160    0.0000 C   0  0
    6.3960  -11.2040    0.0000 C   0  0
   17.1130  -11.6160    0.0000 C   0  0
   10.6830  -11.2040    0.0000 C   0  0
   22.1150  -11.2040    0.0000 C   0  0
    5.6820  -11.6160    0.0000 C   0  0
   16.3990  -11.2040    0.0000 C   0  0
   20.6860  -12.8540    0.0000 C   0  0
    7.1110   -9.9660    0.0000 C   0  0
   19.9710  -12.4410    0.0000 C   0  0
    7.8250  -10.3790    0.0000 C   0  0
   21.4000  -12.4410    0.0000 C   0  0
    6.3960  -10.3790    0.0000 C   0  0
   11.3980  -11.6160    0.0000 C   0  0
   19.2570  -12.8540    0.0000 C   0  0
    8.5400   -9.9660    0.0000 C   0  0
   22.1150  -12.8540    0.0000 C   0  0
    5.6820   -9.9660    0.0000 C   0  0
   22.8290  -11.6160    0.0000 C   0  0
    4.9670  -11.2040    0.0000 C   0  0
   18.5420  -12.4410    0.0000 C   0  0
    9.2540  -10.3790    0.0000 C   0  0
   22.8290  -12.4410    0.0000 C   0  0
    4.9670  -10.3790    0.0000 C   0  0
   14.2560  -11.6160    0.0000 C   0  0  1  0  0  0
   16.3990  -16.1540    0.0000 C   0  0
   16.3990  -15.3290    0.0000 C   0  0
   15.6840  -11.6160    0.0000 C   0  0
   17.1130  -16.5660    0.0000 C   0  0
   15.6840  -14.9160    0.0000 C   0  0
   12.1120  -11.2040    0.0000 C   0  0
   17.8280  -12.8540    0.0000 C   0  0
    9.9690   -9.9660    0.0000 C   0  0
   13.5410  -11.2040    0.0000 C   0  0
   17.1130  -17.3910    0.0000 C   0  0
   14.2560  -12.4410    0.0000 C   0  0
   15.6840  -14.0910    0.0000 C   0  0
   17.8280  -17.8040    0.0000 C   0  0
   17.1130  -12.4410    0.0000 C   0  0
   10.6830  -10.3790    0.0000 C   0  0
   14.9700  -13.6790    0.0000 C   0  0
   17.8280  -18.6290    0.0000 C   0  0
   17.1130  -19.0410    0.0000 C   0  0
   16.3990  -18.6290    0.0000 C   0  0
   15.6840  -19.0410    0.0000 C   0  0
   14.2560  -17.3910    0.0000 C   0  0
   14.9700  -17.8040    0.0000 C   0  0
   14.2560  -16.5660    0.0000 C   0  0
   14.9700  -18.6290    0.0000 C   0  0
   13.5410  -16.1540    0.0000 C   0  0
   13.5410  -15.3290    0.0000 C   0  0
  1 41  1  0
  1 44  1  0
  2 47  1  0
  2 50  1  0
  3 52  1  0
  3 57  1  0
  4 44  2  0
  5 47  2  0
  6 57  2  0
  7  8  1  0
  7 10  1  0
  8 13  1  0
  9 11  1  0
  9 12  1  0
 10 15  1  0
 11 14  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 30  1  0
 21 35  1  0
 22 36  1  0
 23 44  1  0
 24 26  1  0
 24 28  1  0
 25 27  1  0
 25 29  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  0
 30 47  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 39  2  0
 36 40  2  0
 37 48  1  0
 38 49  1  0
 41 50  1  6
 41 52  1  0
 42 43  1  0
 42 45  1  0
 43 46  1  0
 45 51  1  0
 46 53  1  0
 48 55  1  0
 49 56  1  0
 51 54  1  0
 53 57  1  0
 54 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 65  2  0
 62 63  1  0
 62 64  1  0
 63 65  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/20:1(11Z)/20:1(11Z))[iso3]
LMGL03010857

> <Source_Id>
HMDB05470
LMGL03010857

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/20:1(11Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13341

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   13.1240   -6.7320    0.0000 O   0  0
   15.2680   -6.3200    0.0000 O   0  0
   12.4100   -5.4940    0.0000 O   0  0
   13.1240   -5.0820    0.0000 O   0  0
   15.9820   -7.5570    0.0000 O   0  0
   13.8390   -3.8440    0.0000 O   0  0
    8.8380   -6.7320    0.0000 C   0  0
    8.1230   -6.3200    0.0000 C   0  0
    9.5520   -6.3200    0.0000 C   0  0
    7.4090   -6.7320    0.0000 C   0  0
   10.2670   -6.7320    0.0000 C   0  0
    6.6940   -6.3200    0.0000 C   0  0
   10.9810   -6.3200    0.0000 C   0  0
    5.9800   -6.7320    0.0000 C   0  0
    7.4090   -5.0820    0.0000 C   0  0
    8.1230   -5.4940    0.0000 C   0  0
    6.6940   -5.4940    0.0000 C   0  0
   11.6960   -6.7320    0.0000 C   0  0
    8.8380   -5.0820    0.0000 C   0  0
    5.9800   -5.0820    0.0000 C   0  0
    5.2650   -6.3200    0.0000 C   0  0
    9.5520   -5.4940    0.0000 C   0  0
    5.2650   -5.4940    0.0000 C   0  0
   18.8400   -6.7320    0.0000 C   0  0
   18.1260   -6.3200    0.0000 C   0  0
   19.5550   -6.3200    0.0000 C   0  0
   10.2670   -5.0820    0.0000 C   0  0
   17.4110   -6.7320    0.0000 C   0  0
   12.4100   -6.3200    0.0000 C   0  0
   20.2690   -6.7320    0.0000 C   0  0
   13.8390   -6.3200    0.0000 C   0  0  2  0  0  0
   16.6970   -6.3200    0.0000 C   0  0
   20.9840   -6.3200    0.0000 C   0  0
   14.5530   -6.7320    0.0000 C   0  0
   10.9810   -5.4940    0.0000 C   0  0
   13.8390   -5.4940    0.0000 C   0  0
   15.9820   -6.7320    0.0000 C   0  0
   21.6980   -6.7320    0.0000 C   0  0
   21.6980   -7.5570    0.0000 C   0  0
   20.9840   -7.9700    0.0000 C   0  0
   13.1240   -4.2570    0.0000 C   0  0
   12.4100   -3.8440    0.0000 C   0  0
   18.8400   -9.2070    0.0000 C   0  0
   19.5550   -8.7940    0.0000 C   0  0
   20.9840   -8.7940    0.0000 C   0  0
   12.4100   -3.0200    0.0000 C   0  0
   18.1260   -8.7940    0.0000 C   0  0
   20.2690   -9.2070    0.0000 C   0  0
   17.4110   -9.2070    0.0000 C   0  0
   11.6960   -2.6070    0.0000 C   0  0
   16.6970   -8.7940    0.0000 C   0  0
   11.6960   -1.7820    0.0000 C   0  0
   14.5530   -0.1320    0.0000 C   0  0
   15.2680   -0.5440    0.0000 C   0  0
   13.8390   -0.5440    0.0000 C   0  0
   15.9820   -0.1320    0.0000 C   0  0
   12.4100   -1.3700    0.0000 C   0  0
   13.1240   -0.1320    0.0000 C   0  0
   16.6970   -0.5440    0.0000 C   0  0
   13.1240   -1.7820    0.0000 C   0  0
   16.6970   -1.3700    0.0000 C   0  0
   15.9820   -1.7820    0.0000 C   0  0
   13.8390   -1.3700    0.0000 C   0  0
   14.5530   -1.7820    0.0000 C   0  0
   14.5530   -2.6070    0.0000 C   0  0
   15.9820   -2.6070    0.0000 C   0  0
   15.2680   -3.0200    0.0000 C   0  0
  1 29  1  0
 31  1  1  1
  2 34  1  0
  2 37  1  0
  3 29  2  0
  4 36  1  0
  4 41  1  0
  5 37  2  0
  6 41  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 18  1  0
 14 21  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 18 29  1  0
 19 22  1  0
 20 23  1  0
 21 23  2  0
 22 27  1  0
 24 25  1  0
 24 26  1  0
 25 28  1  0
 26 30  1  0
 27 35  1  0
 28 32  1  0
 30 33  1  0
 31 34  1  0
 31 36  1  0
 32 37  1  0
 33 38  1  0
 38 39  2  0
 39 40  1  0
 40 45  1  0
 41 42  1  0
 42 46  1  0
 43 44  1  0
 43 47  1  0
 44 48  1  0
 45 48  2  0
 46 50  1  0
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 49 51  1  0
 50 52  1  0
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 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 58  1  0
 56 59  1  0
 57 60  1  0
 59 61  2  0
 60 63  1  0
 61 62  1  0
 62 66  1  0
 63 64  2  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]
LMGL03011090

> <Source_Id>
HMDB05471
LMGL03011090

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13342

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   16.7970   -1.9250    0.0000 O   0  0
   18.2260   -1.1000    0.0000 O   0  0
   16.0830   -3.1630    0.0000 O   0  0
   19.6550   -1.9250    0.0000 O   0  0
   19.6550   -1.1000    0.0000 O   0  0
   20.3700   -3.1630    0.0000 O   0  0
    8.9380   -2.3380    0.0000 C   0  0
    9.6520   -1.9250    0.0000 C   0  0
    8.2240   -1.9250    0.0000 C   0  0
   10.3670   -2.3380    0.0000 C   0  0
    7.5090   -2.3380    0.0000 C   0  0
   11.0820   -1.9250    0.0000 C   0  0
    6.7950   -1.9250    0.0000 C   0  0
   11.7960   -2.3380    0.0000 C   0  0
    6.0800   -2.3380    0.0000 C   0  0
   12.5100   -1.9250    0.0000 C   0  0
    5.3660   -1.9250    0.0000 C   0  0
   13.2250   -2.3380    0.0000 C   0  0
    4.6510   -2.3380    0.0000 C   0  0
   13.9390   -1.9250    0.0000 C   0  0
    3.9370   -1.9250    0.0000 C   0  0
   14.6540   -2.3380    0.0000 C   0  0
    3.2220   -2.3380    0.0000 C   0  0
   15.3680   -1.9250    0.0000 C   0  0
    2.5080   -1.9250    0.0000 C   0  0
   16.0830   -2.3380    0.0000 C   0  0
   20.3700    1.7870    0.0000 C   0  0
   19.6550    1.3750    0.0000 C   0  0
   18.2260   -1.9250    0.0000 C   0  0  1  0  0  0
   20.3700    2.6120    0.0000 C   0  0
   17.5120   -2.3380    0.0000 C   0  0
   23.2280   -2.3380    0.0000 C   0  0
   19.6550    0.5500    0.0000 C   0  0
   22.5130   -1.9250    0.0000 C   0  0
   23.9420   -1.9250    0.0000 C   0  0
   21.7990   -2.3380    0.0000 C   0  0
   21.0840    3.0250    0.0000 C   0  0
   18.9410    0.1370    0.0000 C   0  0
   24.6560   -2.3380    0.0000 C   0  0
   18.9410   -2.3380    0.0000 C   0  0
   21.0840   -1.9250    0.0000 C   0  0
   21.0840    3.8500    0.0000 C   0  0
   18.9410   -0.6880    0.0000 C   0  0
   25.3710   -1.9250    0.0000 C   0  0
   20.3700   -2.3380    0.0000 C   0  0
   21.7990    4.2620    0.0000 C   0  0
   26.0850   -2.3380    0.0000 C   0  0
   22.5130    3.8500    0.0000 C   0  0
   26.0850   -3.1630    0.0000 C   0  0
   22.5130    3.0250    0.0000 C   0  0
   25.3710   -3.5750    0.0000 C   0  0
   23.2280    2.6120    0.0000 C   0  0
   22.5130    0.5500    0.0000 C   0  0
   22.5130    1.3750    0.0000 C   0  0
   23.2280   -4.8130    0.0000 C   0  0
   25.3710   -4.4000    0.0000 C   0  0
   23.9420   -4.4000    0.0000 C   0  0
   21.7990    0.1370    0.0000 C   0  0
   22.5130   -4.4000    0.0000 C   0  0
   23.2280    1.7870    0.0000 C   0  0
   24.6560   -4.8130    0.0000 C   0  0
   21.7990   -0.6880    0.0000 C   0  0
   21.7990   -4.8130    0.0000 C   0  0
   21.0840   -1.1000    0.0000 C   0  0
   21.0840   -4.4000    0.0000 C   0  0
  1 26  1  0
  1 31  1  0
  2 29  1  0
  2 43  1  0
  3 26  2  0
  4 40  1  0
  4 45  1  0
  5 43  2  0
  6 45  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 27 30  1  0
 28 33  1  0
 29 31  1  6
 29 40  1  0
 30 37  1  0
 32 34  1  0
 32 35  1  0
 33 38  1  0
 34 36  1  0
 35 39  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 39 44  1  0
 41 45  1  0
 42 46  1  0
 44 47  1  0
 46 48  2  0
 47 49  2  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 56  1  0
 52 60  2  0
 53 54  1  0
 53 58  1  0
 54 60  1  0
 55 57  1  0
 55 59  1  0
 56 61  2  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 62 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:0)[iso3]
LMGL03010533

> <Source_Id>
HMDB05472
LMGL03010533

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13343

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   14.2910   -5.1560    0.0000 O   0  0
   15.7200   -4.3310    0.0000 O   0  0
   17.1490   -5.1560    0.0000 O   0  0
   13.5760   -6.3930    0.0000 O   0  0
   17.1490   -4.3310    0.0000 O   0  0
   17.8630   -6.3930    0.0000 O   0  0
   10.0040   -5.1560    0.0000 C   0  0
    9.2900   -5.5680    0.0000 C   0  0
   10.7190   -5.5680    0.0000 C   0  0
    8.5750   -5.1560    0.0000 C   0  0
   11.4330   -5.1560    0.0000 C   0  0
    7.8610   -5.5680    0.0000 C   0  0
   12.1480   -5.5680    0.0000 C   0  0
    7.1460   -5.1560    0.0000 C   0  0
    6.4320   -3.0930    0.0000 C   0  0
    7.1460   -2.6810    0.0000 C   0  0
    6.4320   -3.9180    0.0000 C   0  0
   12.8620   -5.1560    0.0000 C   0  0
    7.1460   -1.8560    0.0000 C   0  0
    5.7170   -4.3310    0.0000 C   0  0
    6.4320   -5.5680    0.0000 C   0  0
    7.8610   -1.4430    0.0000 C   0  0
   17.8630   -1.4430    0.0000 C   0  0
   17.1490   -1.8560    0.0000 C   0  0
    5.7170   -5.1560    0.0000 C   0  0
   17.8630   -0.6180    0.0000 C   0  0
   20.7210   -5.5680    0.0000 C   0  0
   20.0070   -5.1560    0.0000 C   0  0
   17.1490   -2.6810    0.0000 C   0  0
   21.4360   -5.1560    0.0000 C   0  0
    7.8610   -0.6180    0.0000 C   0  0
   19.2920   -5.5680    0.0000 C   0  0
   18.5780   -0.2060    0.0000 C   0  0
   13.5760   -5.5680    0.0000 C   0  0
   22.1500   -5.5680    0.0000 C   0  0
   15.7200   -5.1560    0.0000 C   0  0  1  0  0  0
   16.4340   -3.0930    0.0000 C   0  0
   15.0050   -5.5680    0.0000 C   0  0
   18.5780   -5.1560    0.0000 C   0  0
   18.5780    0.6190    0.0000 C   0  0
   16.4340   -5.5680    0.0000 C   0  0
   22.8650   -5.1560    0.0000 C   0  0
   16.4340   -3.9180    0.0000 C   0  0
    8.5750   -0.2060    0.0000 C   0  0
   17.8630   -5.5680    0.0000 C   0  0
   19.2920    1.0320    0.0000 C   0  0
   23.5790   -5.5680    0.0000 C   0  0
   20.0070    0.6190    0.0000 C   0  0
   23.5790   -6.3930    0.0000 C   0  0
   20.0070   -0.2060    0.0000 C   0  0
   22.8650   -6.8060    0.0000 C   0  0
   20.0070   -2.6810    0.0000 C   0  0
   20.7210   -0.6180    0.0000 C   0  0
   20.0070   -1.8560    0.0000 C   0  0
   20.7210   -8.0430    0.0000 C   0  0
   21.4360   -7.6310    0.0000 C   0  0
   22.8650   -7.6310    0.0000 C   0  0
   19.2920   -3.0930    0.0000 C   0  0
   20.0070   -7.6310    0.0000 C   0  0
   20.7210   -1.4430    0.0000 C   0  0
   22.1500   -8.0430    0.0000 C   0  0
   19.2920   -3.9180    0.0000 C   0  0
   19.2920   -8.0430    0.0000 C   0  0
   18.5780   -4.3310    0.0000 C   0  0
   18.5780   -7.6310    0.0000 C   0  0
  1 34  1  0
  1 38  1  0
  2 36  1  0
  2 43  1  0
  3 41  1  0
  3 45  1  0
  4 34  2  0
  5 43  2  0
  6 45  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 18  1  0
 14 21  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 18 34  1  0
 19 22  1  0
 20 25  1  0
 21 25  2  0
 22 31  1  0
 23 24  1  0
 23 26  1  0
 24 29  1  0
 26 33  1  0
 27 28  1  0
 27 30  1  0
 28 32  1  0
 29 37  1  0
 30 35  1  0
 31 44  1  0
 32 39  1  0
 33 40  1  0
 35 42  1  0
 36 38  1  6
 36 41  1  0
 37 43  1  0
 39 45  1  0
 40 46  1  0
 42 47  1  0
 46 48  2  0
 47 49  2  0
 48 50  1  0
 49 51  1  0
 50 53  1  0
 51 57  1  0
 52 54  1  0
 52 58  1  0
 53 60  2  0
 54 60  1  0
 55 56  1  0
 55 59  1  0
 56 61  1  0
 57 61  2  0
 58 62  1  0
 59 63  1  0
 62 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z))[iso3]
LMGL03010596

> <Source_Id>
HMDB05473
LMGL03010596

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13344

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   26.8730  -13.7310    0.0000 O   0  0
   28.3020  -12.9060    0.0000 O   0  0
   25.4440  -12.9060    0.0000 O   0  0
   25.4440  -13.7310    0.0000 O   0  0
   29.0170  -11.6680    0.0000 O   0  0
   24.7300  -11.6680    0.0000 O   0  0
   24.7300  -16.6180    0.0000 C   0  0
   25.4440  -16.2060    0.0000 C   0  0
   24.7300  -17.4430    0.0000 C   0  0
   31.8740  -12.4930    0.0000 C   0  0
   21.8720  -12.4930    0.0000 C   0  0
   31.1600  -12.9060    0.0000 C   0  0
   22.5860  -12.9060    0.0000 C   0  0
   32.5890  -12.9060    0.0000 C   0  0
   21.1580  -12.9060    0.0000 C   0  0
   25.4440  -15.3810    0.0000 C   0  0
   24.0150  -17.8560    0.0000 C   0  0
   30.4460  -12.4930    0.0000 C   0  0
   23.3010  -12.4930    0.0000 C   0  0
   33.3040  -12.4930    0.0000 C   0  0
   20.4430  -12.4930    0.0000 C   0  0
   26.1590  -14.9680    0.0000 C   0  0
   29.7310  -12.9060    0.0000 C   0  0
   24.0150  -12.9060    0.0000 C   0  0
   24.0150  -18.6810    0.0000 C   0  0
   26.8730  -12.9060    0.0000 C   0  0
   34.0180  -12.9060    0.0000 C   0  0
   19.7280  -12.9060    0.0000 C   0  0
   27.5880  -12.4930    0.0000 C   0  0
   26.1590  -12.4930    0.0000 C   0  0
   26.1590  -14.1430    0.0000 C   0  0
   29.0170  -12.4930    0.0000 C   0  0
   24.7300  -12.4930    0.0000 C   0  0
   23.3010  -19.0930    0.0000 C   0  0
   34.7320  -12.4930    0.0000 C   0  0
   19.0140  -12.4930    0.0000 C   0  0
   22.5860  -18.6810    0.0000 C   0  0
   35.4470  -12.9060    0.0000 C   0  0
   19.0140  -11.6680    0.0000 C   0  0
   22.5860  -17.8560    0.0000 C   0  0
   35.4470  -13.7310    0.0000 C   0  0
   19.7280  -11.2560    0.0000 C   0  0
   22.5860  -15.3810    0.0000 C   0  0
   35.4470  -16.2060    0.0000 C   0  0
   21.8720  -10.0180    0.0000 C   0  0
   22.5860  -16.2060    0.0000 C   0  0
   21.8720  -17.4430    0.0000 C   0  0
   35.4470  -15.3810    0.0000 C   0  0
   21.1580  -10.4310    0.0000 C   0  0
   36.1610  -14.1430    0.0000 C   0  0
   19.7280  -10.4310    0.0000 C   0  0
   23.3010  -14.9680    0.0000 C   0  0
   34.7320  -16.6180    0.0000 C   0  0
   22.5860  -10.4310    0.0000 C   0  0
   21.8720  -16.6180    0.0000 C   0  0
   36.1610  -14.9680    0.0000 C   0  0
   20.4430  -10.0180    0.0000 C   0  0
   23.3010  -14.1430    0.0000 C   0  0
   34.7320  -17.4430    0.0000 C   0  0
   23.3010  -10.0180    0.0000 C   0  0
   24.0150  -13.7310    0.0000 C   0  0
   34.0180  -17.8560    0.0000 C   0  0
   24.0150  -10.4310    0.0000 C   0  0
  1 26  1  0
  1 31  1  0
  2 29  1  0
  2 32  1  0
  3 30  1  0
  3 33  1  0
  4 31  2  0
  5 32  2  0
  6 33  2  0
  7  8  1  0
  7  9  1  0
  8 16  1  0
  9 17  1  0
 10 12  1  0
 10 14  1  0
 11 13  1  0
 11 15  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 25  1  0
 18 23  1  0
 19 24  1  0
 20 27  1  0
 21 28  1  0
 22 31  1  0
 23 32  1  0
 24 33  1  0
 25 34  1  0
 26 29  1  0
 26 30  1  0
 27 35  1  0
 28 36  1  0
 34 37  2  0
 35 38  2  0
 36 39  2  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
 40 47  1  0
 41 50  1  0
 42 51  1  0
 43 46  1  0
 43 52  1  0
 44 48  1  0
 44 53  1  0
 45 49  1  0
 45 54  1  0
 46 55  1  0
 47 55  2  0
 48 56  1  0
 49 57  1  0
 50 56  2  0
 51 57  2  0
 52 58  1  0
 53 59  1  0
 54 60  1  0
 58 61  1  0
 59 62  1  0
 60 63  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))
LMGL03010371

> <Source_Id>
HMDB05474
LMGL03010371

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13345

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   25.9250  -13.4760    0.0000 O   0  0
   23.7820  -13.8890    0.0000 O   0  0
   25.9250  -15.1260    0.0000 O   0  0
   26.6400  -14.7140    0.0000 O   0  0
   23.0670  -12.6510    0.0000 O   0  0
   25.2100  -16.3640    0.0000 O   0  0
   29.4970  -13.8890    0.0000 C   0  0
   28.7830  -13.4760    0.0000 C   0  0
   30.2120  -13.4760    0.0000 C   0  0
   20.2090  -13.4760    0.0000 C   0  0
   20.9240  -13.8890    0.0000 C   0  0
   19.4950  -13.8890    0.0000 C   0  0
   28.0680  -13.8890    0.0000 C   0  0
   30.9260  -13.8890    0.0000 C   0  0
   21.6380  -13.4760    0.0000 C   0  0
   18.7800  -13.4760    0.0000 C   0  0
   27.3540  -13.4760    0.0000 C   0  0
   31.6410  -13.4760    0.0000 C   0  0
   22.3530  -13.8890    0.0000 C   0  0
   18.0660  -13.8890    0.0000 C   0  0
   25.2100  -13.8890    0.0000 C   0  0  2  0  0  0
   26.6400  -13.8890    0.0000 C   0  0
   24.4960  -13.4760    0.0000 C   0  0
   23.0670  -13.4760    0.0000 C   0  0
   32.3550  -13.8890    0.0000 C   0  0
   17.3510  -13.4760    0.0000 C   0  0
   25.2100  -14.7140    0.0000 C   0  0
   32.3550  -14.7140    0.0000 C   0  0
   17.3510  -12.6510    0.0000 C   0  0
   31.6410  -15.1260    0.0000 C   0  0
   18.0660  -12.2390    0.0000 C   0  0
   29.4970  -16.3640    0.0000 C   0  0
   20.2090  -11.0010    0.0000 C   0  0
   30.2120  -15.9510    0.0000 C   0  0
   31.6410  -15.9510    0.0000 C   0  0
   19.4950  -11.4140    0.0000 C   0  0
   18.0660  -11.4140    0.0000 C   0  0
   28.7830  -15.9510    0.0000 C   0  0
   20.9240  -11.4140    0.0000 C   0  0
   25.9250  -15.9510    0.0000 C   0  0
   30.9260  -16.3640    0.0000 C   0  0
   26.6400  -16.3640    0.0000 C   0  0
   18.7800  -11.0010    0.0000 C   0  0
   28.0680  -16.3640    0.0000 C   0  0
   26.6400  -17.1890    0.0000 C   0  0
   21.6380  -11.0010    0.0000 C   0  0
   27.3540  -17.6010    0.0000 C   0  0
   27.3540  -15.9510    0.0000 C   0  0
   22.3530  -11.4140    0.0000 C   0  0
   24.4960  -20.0760    0.0000 C   0  0
   23.7820  -19.6640    0.0000 C   0  0
   25.2100  -19.6640    0.0000 C   0  0
   23.0670  -20.0760    0.0000 C   0  0
   27.3540  -18.4260    0.0000 C   0  0
   25.9250  -20.0760    0.0000 C   0  0
   22.3530  -19.6640    0.0000 C   0  0
   26.6400  -18.8390    0.0000 C   0  0
   25.9250  -18.4260    0.0000 C   0  0
   22.3530  -18.8390    0.0000 C   0  0
   23.0670  -18.4260    0.0000 C   0  0
   25.2100  -18.8390    0.0000 C   0  0
   23.0670  -17.6010    0.0000 C   0  0
   24.4960  -17.6010    0.0000 C   0  0
   24.4960  -18.4260    0.0000 C   0  0
   23.7820  -17.1890    0.0000 C   0  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 27  1  0
  3 40  1  0
  4 22  2  0
  5 24  2  0
  6 40  2  0
  7  8  1  0
  7  9  1  0
  8 13  1  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 22  1  0
 18 25  1  0
 19 24  1  0
 20 26  1  0
 21 23  1  1
 21 27  1  0
 25 28  2  0
 26 29  2  0
 28 30  1  0
 29 31  1  0
 30 35  1  0
 31 37  1  0
 32 34  1  0
 32 38  1  0
 33 36  1  0
 33 39  1  0
 34 41  1  0
 35 41  2  0
 36 43  1  0
 37 43  2  0
 38 44  1  0
 39 46  1  0
 40 42  1  0
 42 45  1  0
 44 48  1  0
 45 47  1  0
 46 49  1  0
 47 54  1  0
 50 51  1  0
 50 52  1  0
 51 53  1  0
 52 55  1  0
 53 56  1  0
 54 57  2  0
 56 59  2  0
 57 58  1  0
 58 61  1  0
 59 60  1  0
 60 62  1  0
 61 64  2  0
 62 65  2  0
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03010808

> <Source_Id>
HMDB05475
LMGL03010808

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13346

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   28.4590  -12.0630    0.0000 O   0  0
   29.8880  -11.2380    0.0000 O   0  0
   27.7450  -13.3000    0.0000 O   0  0
   31.3170  -12.0630    0.0000 O   0  0
   31.3170  -11.2380    0.0000 O   0  0
   32.0320  -13.3000    0.0000 O   0  0
   24.8870  -12.4750    0.0000 C   0  0
   24.1730  -12.0630    0.0000 C   0  0
   25.6020  -12.0630    0.0000 C   0  0
   23.4580  -12.4750    0.0000 C   0  0
   26.3160  -12.4750    0.0000 C   0  0
   22.7440  -12.0630    0.0000 C   0  0
   27.0300  -12.0630    0.0000 C   0  0
   22.0290  -12.4750    0.0000 C   0  0
   27.7450  -12.4750    0.0000 C   0  0
   21.3150  -12.0630    0.0000 C   0  0
   29.8880  -12.0630    0.0000 C   0  0  2  0  0  0
   29.1740  -12.4750    0.0000 C   0  0
   21.3150  -11.2380    0.0000 C   0  0
   30.6030  -12.4750    0.0000 C   0  0
   21.3150   -8.7630    0.0000 C   0  0
   21.3150   -9.5880    0.0000 C   0  0
   20.6000  -10.8250    0.0000 C   0  0
   22.0290   -8.3500    0.0000 C   0  0
   20.6000  -10.0000    0.0000 C   0  0
   22.0290   -7.5250    0.0000 C   0  0
   30.6030  -10.0000    0.0000 C   0  0
   30.6030  -10.8250    0.0000 C   0  0
   31.3170   -9.5880    0.0000 C   0  0
   32.7460  -12.0630    0.0000 C   0  0
   31.3170   -8.7630    0.0000 C   0  0
   32.0320  -12.4750    0.0000 C   0  0
   22.7440   -7.1130    0.0000 C   0  0
   33.4610  -12.4750    0.0000 C   0  0
   30.6030   -5.0500    0.0000 C   0  0
   33.4610  -10.8250    0.0000 C   0  0
   31.3170   -4.6380    0.0000 C   0  0
   33.4610  -10.0000    0.0000 C   0  0
   30.6030   -5.8750    0.0000 C   0  0
   34.1750  -11.2380    0.0000 C   0  0
   31.3170   -3.8130    0.0000 C   0  0
   32.7460   -9.5880    0.0000 C   0  0
   34.1750  -12.0630    0.0000 C   0  0
   32.0320   -8.3500    0.0000 C   0  0
   29.8880   -6.2880    0.0000 C   0  0
   34.8900  -10.8250    0.0000 C   0  0
   32.0320   -3.4000    0.0000 C   0  0
   32.7460   -8.7630    0.0000 C   0  0
   34.8900  -12.4750    0.0000 C   0  0
   32.0320   -7.5250    0.0000 C   0  0
   32.7460   -3.8130    0.0000 C   0  0
   31.3170   -7.1130    0.0000 C   0  0
   33.4610   -8.3500    0.0000 C   0  0
   35.6040  -12.0630    0.0000 C   0  0
   32.7460   -4.6380    0.0000 C   0  0
   34.1750   -8.7630    0.0000 C   0  0
   35.6040  -11.2380    0.0000 C   0  0
   31.3170   -6.2880    0.0000 C   0  0
   33.4610   -5.0500    0.0000 C   0  0
   34.8900   -8.3500    0.0000 C   0  0
   32.7460   -6.2880    0.0000 C   0  0
   36.3190  -10.8250    0.0000 C   0  0
   32.0320   -5.8750    0.0000 C   0  0
   33.4610   -5.8750    0.0000 C   0  0
   35.6040   -9.5880    0.0000 C   0  0
   35.6040   -8.7630    0.0000 C   0  0
   36.3190  -10.0000    0.0000 C   0  0
  1 15  1  0
  1 18  1  0
  2 17  1  0
  2 28  1  0
  3 15  2  0
  4 20  1  0
  4 32  1  0
  5 28  2  0
  6 32  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 16 19  1  0
 17 18  1  0
 17 20  1  1
 19 23  1  0
 21 22  1  0
 21 24  1  0
 22 25  1  0
 23 25  2  0
 24 26  1  0
 26 33  1  0
 27 28  1  0
 27 29  1  0
 29 31  1  0
 30 32  1  0
 30 34  1  0
 31 44  1  0
 34 43  1  0
 35 37  1  0
 35 39  1  0
 36 38  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 45  1  0
 40 46  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 44 50  2  0
 47 51  2  0
 48 53  2  0
 49 54  2  0
 50 52  1  0
 51 55  1  0
 52 58  1  0
 53 56  1  0
 54 57  1  0
 55 59  1  0
 56 60  1  0
 57 62  1  0
 58 63  2  0
 59 64  2  0
 60 66  2  0
 61 63  1  0
 61 64  1  0
 62 67  2  0
 65 66  1  0
 65 67  1  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
LMGL03011316

> <Source_Id>
HMDB05476
LMGL03011316

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13347

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0490  -13.8950    0.0000 O   0  0
   23.4780  -13.0700    0.0000 O   0  0
   20.6200  -13.0700    0.0000 O   0  0
   20.6200  -13.8950    0.0000 O   0  0
   24.1920  -11.8320    0.0000 O   0  0
   19.9060  -11.8320    0.0000 O   0  0
   22.0490  -13.0700    0.0000 C   0  0
   17.0480  -20.0820    0.0000 C   0  0
   27.7650  -18.0200    0.0000 C   0  0
   18.4770  -14.3070    0.0000 C   0  0
   17.0480  -19.2570    0.0000 C   0  0
   27.0500  -17.6070    0.0000 C   0  0
   18.4770  -15.1320    0.0000 C   0  0
   22.7640  -12.6570    0.0000 C   0  0
   21.3350  -12.6570    0.0000 C   0  0
   17.7620  -20.4950    0.0000 C   0  0
   28.4790  -17.6070    0.0000 C   0  0
   17.7620  -13.8950    0.0000 C   0  0
   16.3330  -18.8450    0.0000 C   0  0
   26.3360  -18.0200    0.0000 C   0  0
   19.1910  -15.5450    0.0000 C   0  0
   20.6200  -15.5450    0.0000 C   0  0
   21.3350  -15.1320    0.0000 C   0  0
   20.6200  -16.3700    0.0000 C   0  0
   25.6220  -12.6570    0.0000 C   0  0
   18.4770  -12.6570    0.0000 C   0  0
   21.3350  -14.3070    0.0000 C   0  0
   24.9070  -13.0700    0.0000 C   0  0
   19.1910  -13.0700    0.0000 C   0  0
   17.7620  -21.3200    0.0000 C   0  0
   29.1940  -18.0200    0.0000 C   0  0
   17.0480  -14.3070    0.0000 C   0  0
   16.3330  -18.0200    0.0000 C   0  0
   25.6220  -17.6070    0.0000 C   0  0
   19.1910  -16.3700    0.0000 C   0  0
   26.3360  -13.0700    0.0000 C   0  0
   17.7620  -13.0700    0.0000 C   0  0
   24.1920  -12.6570    0.0000 C   0  0
   19.9060  -12.6570    0.0000 C   0  0
   19.9060  -16.7820    0.0000 C   0  0
   17.0480  -17.6070    0.0000 C   0  0
   25.6220  -16.7820    0.0000 C   0  0
   18.4770  -16.7820    0.0000 C   0  0
   27.0500  -12.6570    0.0000 C   0  0
   17.0480  -12.6570    0.0000 C   0  0
   17.7620  -18.0200    0.0000 C   0  0
   26.3360  -16.3700    0.0000 C   0  0
   17.7620  -16.3700    0.0000 C   0  0
   19.9060  -17.6070    0.0000 C   0  0
   20.6200  -18.0200    0.0000 C   0  0
   27.7650  -13.0700    0.0000 C   0  0
   16.3330  -13.0700    0.0000 C   0  0
   27.7650  -13.8950    0.0000 C   0  0
   16.3330  -13.8950    0.0000 C   0  0
   18.4770  -17.6070    0.0000 C   0  0
   26.3360  -15.5450    0.0000 C   0  0
   17.0480  -16.7820    0.0000 C   0  0
   19.1910  -18.8450    0.0000 C   0  0
   20.6200  -18.8450    0.0000 C   0  0
   19.1910  -18.0200    0.0000 C   0  0
   27.7650  -15.5450    0.0000 C   0  0
   16.3330  -15.5450    0.0000 C   0  0
   27.0500  -15.1320    0.0000 C   0  0
   16.3330  -16.3700    0.0000 C   0  0
   19.9060  -19.2570    0.0000 C   0  0
   28.4790  -14.3070    0.0000 C   0  0
   15.6190  -14.3070    0.0000 C   0  0
   28.4790  -15.1320    0.0000 C   0  0
   15.6190  -15.1320    0.0000 C   0  0
  1  7  1  0
  1 27  1  0
  2 14  1  0
  2 38  1  0
  3 15  1  0
  3 39  1  0
  4 27  2  0
  5 38  2  0
  6 39  2  0
  7 14  1  0
  7 15  1  0
  8 11  1  0
  8 16  1  0
  9 12  1  0
  9 17  1  0
 10 13  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 23  1  0
 22 24  1  0
 23 27  1  0
 24 40  1  0
 25 28  1  0
 25 36  1  0
 26 29  1  0
 26 37  1  0
 28 38  1  0
 29 39  1  0
 33 41  2  0
 34 42  2  0
 35 43  2  0
 36 44  1  0
 37 45  1  0
 40 49  2  0
 41 46  1  0
 42 47  1  0
 43 48  1  0
 44 51  2  0
 45 52  2  0
 46 55  1  0
 47 56  1  0
 48 57  1  0
 49 50  1  0
 50 59  1  0
 51 53  1  0
 52 54  1  0
 53 66  1  0
 54 67  1  0
 55 60  2  0
 56 63  2  0
 57 64  2  0
 58 60  1  0
 58 65  1  0
 59 65  2  0
 61 63  1  0
 61 68  1  0
 62 64  1  0
 62 69  1  0
 66 68  2  0
 67 69  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
LMGL03011840

> <Source_Id>
HMDB05478
LMGL03011840

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13348

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
   17.2320   -3.4420    0.0000 O   0  0
   17.2320   -5.9170    0.0000 O   0  0
   20.0900   -3.4420    0.0000 O   0  0
   13.6600   -6.3300    0.0000 O   0  0
   16.5180   -4.6800    0.0000 C   0  0
   16.5180   -3.8550    0.0000 C   0  0
   17.2320   -5.0920    0.0000 C   0  0
   15.8030   -5.0920    0.0000 C   0  0
   17.9470   -4.6800    0.0000 C   0  0
   17.9470   -3.8550    0.0000 C   0  0
   15.8030   -5.9170    0.0000 C   0  0
   15.0890   -4.6800    0.0000 C   0  0
   18.6610   -5.0920    0.0000 C   0  0
   18.6610   -3.4420    0.0000 C   0  0
   19.3760   -4.6800    0.0000 C   0  0
   19.3760   -3.8550    0.0000 C   0  0
   15.0890   -6.3300    0.0000 C   0  0
   14.3740   -5.0920    0.0000 C   0  0
   14.3740   -5.9170    0.0000 C   0  0
  1  6  1  0
  1 10  1  0
  2  7  2  0
  3 16  1  0
  4 19  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  7  9  1  0
  8 11  2  0
  8 12  1  0
  9 10  2  0
  9 13  1  0
 10 14  1  0
 11 17  1  0
 12 18  2  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 17 19  2  0
 18 19  1  0
M  END
> <Synonyms>
Dihydrodaidzein

> <Source_Id>
HMDB05760

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dihydrodaidzein

> <Canonical_Smiles>
Oc1ccc(cc1)C2COc3cc(O)ccc3C2=O

> <MMDid>
13349

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   14.1660   -3.7880    0.0000 O   0  0
   16.3090   -5.8500    0.0000 O   0  0
   18.4520   -3.7880    0.0000 O   0  0
   15.5480   -2.0660    0.0000 N   0  0
   15.5950   -3.7880    0.0000 N   0  0
   17.0240   -4.6130    0.0000 N   0  0
   19.1670   -5.0260    0.0000 N   0  0
   14.8800   -2.5500    0.0000 C   0  0  1  0  0  0
   14.2130   -2.0660    0.0000 C   0  0
   14.4680   -1.2810    0.0000 C   0  0
   15.2930   -1.2810    0.0000 C   0  0
   15.5950   -4.6130    0.0000 C   0  0  1  0  0  0
   14.8800   -5.0260    0.0000 C   0  0
   14.8800   -3.3760    0.0000 C   0  0
   14.1660   -4.6130    0.0000 C   0  0
   16.3090   -5.0260    0.0000 C   0  0
   13.4510   -5.0260    0.0000 C   0  0
   13.6810   -3.9460    0.0000 C   0  0
   17.7380   -5.0260    0.0000 C   0  0
   18.4520   -4.6130    0.0000 C   0  0
  1 14  2  0
  2 16  2  0
  3 20  2  0
  4  8  1  0
  4 11  1  0
  5 12  1  0
  5 14  1  0
  6 16  1  0
  6 19  1  0
  7 20  1  0
  8  9  1  0
  8 14  1  6
  9 10  1  0
 10 11  1  0
 12 13  1  6
 12 16  1  0
 13 15  1  0
 15 17  1  0
 15 18  1  0
 19 20  1  0
M  END
> <Synonyms>
Melanostatin

> <Source_Id>
HMDB05764

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Melanostatin

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N

> <MMDid>
13350

> <Molecular_Formula>
C13H24N4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.184841

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
   14.7100  -10.1230    0.0000 O   0  0
   11.1380  -11.3600    0.0000 O   0  0
   11.8520  -10.1230    0.0000 O   0  0
   15.4240  -11.3600    0.0000 N   0  0
   16.8530  -12.1850    0.0000 O   0  0
   12.5660  -12.1850    0.0000 N   0  0
   13.2810  -10.9480    0.0000 C   0  0
   13.9960  -11.3600    0.0000 C   0  0
   16.8530  -11.3600    0.0000 C   0  0
   12.5660  -11.3600    0.0000 C   0  0  1  0  0  0
   14.7100  -10.9480    0.0000 C   0  0
   16.1390  -10.9480    0.0000 C   0  0  2  0  0  0
   17.5680  -10.9480    0.0000 N   0  0
   18.2820  -11.3600    0.0000 C   0  0
   11.8520  -10.9480    0.0000 C   0  0
   16.1390  -10.1230    0.0000 C   0  0
   16.8530   -9.7100    0.0000 C   0  0
   18.9970  -10.9480    0.0000 C   0  0
   18.9970  -10.1230    0.0000 O   0  0
   19.7110  -11.3600    0.0000 O   0  0
  1 11  2  0
  2 15  1  0
  3 15  2  0
  4 11  1  0
 12  4  1  1
  5  9  2  0
 10  6  1  6
  7  8  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 15  1  0
 12 16  1  0
 13 14  1  0
 14 18  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
Ophthalmic acid

> <Source_Id>
HMDB05765

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ophthalmic acid

> <Canonical_Smiles>
CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
13351

> <Molecular_Formula>
C11H19N3O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.127387

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
   16.1610   -2.8170    0.0000 O   0  0
   14.0180   -0.7540    0.0000 O   0  0
   19.7330   -1.5790    0.0000 O   0  0
   19.0190   -2.8170    0.0000 O   0  0
   11.8740   -2.8170    0.0000 O   0  0
   11.1600   -1.5790    0.0000 O   0  0
   15.4460   -1.5790    0.0000 N   0  0
   18.3040   -0.7540    0.0000 N   0  0
   13.3030   -1.9920    0.0000 N   0  0
   17.5900   -1.9920    0.0000 C   0  0
   16.8760   -1.5790    0.0000 C   0  0
   18.3040   -1.5790    0.0000 C   0  0  1  0  0  0
   14.7320   -1.9920    0.0000 C   0  0  1  0  0  0
   16.1610   -1.9920    0.0000 C   0  0
   14.7320   -2.8170    0.0000 C   0  0
   14.0180   -1.5790    0.0000 C   0  0
   19.0190   -1.9920    0.0000 C   0  0
   12.5890   -1.5790    0.0000 C   0  0
   11.8740   -1.9920    0.0000 C   0  0
  1 14  2  0
  2 16  2  0
  3 17  1  0
  4 17  2  0
  5 19  1  0
  6 19  2  0
  7 13  1  0
  7 14  1  0
 12  8  1  6
  9 16  1  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 11 14  1  0
 12 17  1  0
 13 15  1  1
 13 16  1  0
 18 19  1  0
M  END
> <Synonyms>
Norophthalmic acid

> <Source_Id>
HMDB05766

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Norophthalmic acid

> <Canonical_Smiles>
C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
13352

> <Molecular_Formula>
C10H17N3O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.111737

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   11.2060  -11.8720    0.0000 N   0  0
   10.6540  -12.4850    0.0000 C   0  0
   11.0660  -13.2000    0.0000 N   0  0
   11.8730  -13.0280    0.0000 C   0  0
   11.9590  -12.2080    0.0000 C   0  0
   11.0340  -11.0650    0.0000 C   0  0
   12.6740  -11.7950    0.0000 C   0  0
   12.6740  -10.9700    0.0000 C   0  0  1  0  0  0
   11.9590  -10.5580    0.0000 C   0  0
   13.3880  -10.5580    0.0000 N   0  0
   14.1030  -10.9700    0.0000 C   0  0
   14.1030  -11.7950    0.0000 O   0  0
   14.8170  -10.5580    0.0000 C   0  0
   15.5320  -10.9700    0.0000 C   0  0
   16.2460  -10.5580    0.0000 C   0  0
   16.9610  -10.9700    0.0000 N   0  0
   11.9590   -9.7320    0.0000 O   0  0
   11.1520  -10.7290    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  9 17  2  0
  9 18  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
Homoanserine

> <Source_Id>
HMDB05767

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homoanserine

> <Canonical_Smiles>
Cn1cncc1C[C@H](NC(=O)CCCN)C(=O)O

> <MMDid>
13353

> <Molecular_Formula>
C11H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.137891

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   13.9570   -5.8610    0.0000 O   0  0
   14.6720   -7.0990    0.0000 O   0  0
   13.7790   -3.6320    0.0000 N   0  0
   16.1010   -6.2740    0.0000 N   0  0
   13.9180   -4.9590    0.0000 N   0  0
   15.3860   -5.0360    0.0000 C   0  0
   15.3860   -5.8610    0.0000 C   0  0  1  0  0  0
   14.6720   -4.6240    0.0000 C   0  0
   14.5860   -3.8030    0.0000 C   0  0
   14.6720   -6.2740    0.0000 C   0  0
   13.3660   -4.3460    0.0000 C   0  0
   13.4430   -2.8780    0.0000 C   0  0
   16.8150   -5.0360    0.0000 O   0  0
   18.9590   -6.2740    0.0000 N   0  0
   17.5300   -6.2740    0.0000 C   0  0
   16.8150   -5.8610    0.0000 C   0  0
   18.2440   -5.8610    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  9  1  0
  3 11  1  0
  3 12  1  0
  7  4  1  6
  4 16  1  0
  5  8  1  0
  5 11  2  0
  6  7  1  0
  6  8  1  0
  7 10  1  0
  8  9  2  0
 13 16  2  0
 14 17  1  0
 15 16  1  0
 15 17  1  0
M  END
> <Synonyms>
Balenine

> <Source_Id>
HMDB05769

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Balenine

> <Canonical_Smiles>
Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1

> <MMDid>
13354

> <Molecular_Formula>
C10H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.122241

$$$$

  SciTegic01210910592D

 35 35  0  0  1  0            999 V2000
    9.5600  -12.1290    0.0000 C   0  0
   14.5610  -12.5420    0.0000 C   0  0
   15.2760  -12.1290    0.0000 C   0  0
   11.0320  -17.2750    0.0000 C   0  0
   11.1120  -14.0570    0.0000 C   0  0
   13.8470  -12.1290    0.0000 C   0  0
   11.8170  -17.0200    0.0000 C   0  0
   11.5240  -14.7710    0.0000 C   0  0
   15.9900  -12.5420    0.0000 C   0  0
   10.8610  -18.0820    0.0000 C   0  0
   11.6640  -13.4440    0.0000 C   0  0
   10.2740  -12.5420    0.0000 C   0  0  2  0  0  0
   13.1320  -12.5420    0.0000 C   0  0  2  0  0  0
   11.9880  -16.2140    0.0000 C   0  0  1  0  0  0
   12.3310  -14.6000    0.0000 C   0  0  1  0  0  0
   10.9890  -12.1290    0.0000 C   0  0  1  0  0  0
   12.9440  -15.1520    0.0000 C   0  0
   11.7030  -12.5420    0.0000 C   0  0
   13.1320  -13.3660    0.0000 C   0  0
   11.3750  -15.6610    0.0000 C   0  0
    9.9040  -19.1440    0.0000 C   0  0
   16.7040  -12.1290    0.0000 N   0  0
   10.9890  -11.3040    0.0000 N   0  0
   10.5180  -19.6960    0.0000 N   0  0
    9.1200  -19.3990    0.0000 N   0  0
   10.0760  -18.3370    0.0000 N   0  0
   12.4180  -12.1290    0.0000 N   0  0
   12.7730  -15.9580    0.0000 N   0  0
   12.4180  -13.7790    0.0000 N   0  0
   10.2740  -13.3660    0.0000 O   0  0
   13.7290  -14.8970    0.0000 O   0  0
   11.2180  -13.2090    0.0000 O   0  0
   13.8470  -13.7790    0.0000 O   0  0
   11.0400  -14.9080    0.0000 O   0  0
   10.5910  -15.9160    0.0000 O   0  0
 12  1  1  6
  2  3  1  0
  2  6  1  0
  3  9  1  0
  4  7  1  0
  4 10  1  0
  5  8  1  0
  5 11  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 22  1  0
 10 26  1  0
 11 29  1  0
 12 16  1  0
 12 30  1  0
 13 19  1  0
 13 27  1  6
 14 20  1  0
 14 28  1  1
 15 17  1  6
 15 29  1  0
 16 18  1  0
 16 23  1  6
 17 28  1  0
 17 31  2  0
 18 27  1  0
 18 32  2  0
 19 29  1  0
 19 33  2  0
 20 34  1  0
 20 35  2  0
 21 24  1  0
 21 25  2  0
 21 26  1  0
M  END
> <Synonyms>
Tuftsin

> <Source_Id>
HMDB05770

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tuftsin

> <Canonical_Smiles>
C[C@@H](O)[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
13355

> <Molecular_Formula>
C21H40N8O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.307082

$$$$

  SciTegic01210910592D

 32 32  0  0  1  0            999 V2000
   14.2510   -3.3830    0.0000 O   0  0
   13.6540   -5.7380    0.0000 O   0  0
   15.7970   -6.1510    0.0000 O   0  0
   14.3680   -6.1510    0.0000 O   0  0
   14.8640   -2.8310    0.0000 O   0  0
   10.4990   -2.9150    0.0000 O   0  0
   12.8530   -3.6800    0.0000 N   0  0
   14.3680   -4.5010    0.0000 N   0  0
   13.9080   -1.7690    0.0000 N   0  0
   10.9410   -1.5560    0.0000 N   0  0
   17.9410   -4.9130    0.0000 N   0  0
   16.0900   -1.7270    0.0000 N   0  0
   19.3700   -4.9130    0.0000 N   0  0
   18.6550   -3.6760    0.0000 N   0  0
   12.9390   -4.5010    0.0000 C   0  0  1  0  0  0
   12.1860   -4.8360    0.0000 C   0  0
   11.6340   -4.2230    0.0000 C   0  0
   12.0460   -3.5090    0.0000 C   0  0
   13.4660   -3.1280    0.0000 C   0  0
   13.6540   -4.9130    0.0000 C   0  0
   13.2950   -2.3210    0.0000 C   0  0  2  0  0  0
   12.5100   -2.0660    0.0000 C   0  0
   15.0830   -4.9130    0.0000 C   0  0  1  0  0  0
   15.7970   -4.5010    0.0000 C   0  0
   11.8970   -2.6180    0.0000 C   0  0
   16.5120   -4.9130    0.0000 C   0  0
   15.0830   -5.7380    0.0000 C   0  0
   14.6920   -2.0240    0.0000 C   0  0
   11.1120   -2.3630    0.0000 C   0  0
   17.2260   -4.5010    0.0000 C   0  0
   15.3050   -1.4720    0.0000 C   0  0
   18.6550   -4.5010    0.0000 C   0  0
  1 19  2  0
  2 20  2  0
  3 27  1  0
  4 27  2  0
  5 28  2  0
  6 29  2  0
  7 15  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
 23  8  1  1
  9 21  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 32  1  0
 12 31  1  0
 13 32  2  0
 14 32  1  0
 15 16  1  0
 15 20  1  6
 16 17  1  0
 17 18  1  0
 19 21  1  0
 21 22  1  6
 22 25  1  0
 23 24  1  0
 23 27  1  0
 24 26  1  0
 25 29  1  0
 26 30  1  0
 28 31  1  0
M  END
> <Synonyms>
Rigin

> <Source_Id>
HMDB05771

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Rigin

> <Canonical_Smiles>
NCC(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
13356

> <Molecular_Formula>
C18H32N8O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.244482

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   21.8440   -7.5590    0.0000 O   0  0
   19.0650   -9.5780    0.0000 O   0  0
   21.2080  -11.6410    0.0000 O   0  0
   23.3520  -12.0530    0.0000 O   0  0
   21.9230  -12.0530    0.0000 O   0  0
   20.4470   -7.8560    0.0000 N   0  0
   20.8510   -9.5310    0.0000 N   0  0
   20.4940   -9.5780    0.0000 N   0  0
   21.9230  -10.4030    0.0000 N   0  0
   16.9210  -10.8160    0.0000 N   0  0
   25.4950  -10.8160    0.0000 N   0  0
   26.2090   -9.5780    0.0000 N   0  0
   26.9240  -10.8160    0.0000 N   0  0
   19.7790   -8.3410    0.0000 C   0  0  1  0  0  0
   19.1120   -7.8560    0.0000 C   0  0
   20.1920   -7.0710    0.0000 C   0  0
   19.3670   -7.0710    0.0000 C   0  0
   21.4030   -8.9180    0.0000 C   0  0  2  0  0  0
   21.2310   -8.1110    0.0000 C   0  0
   22.1560   -9.2530    0.0000 C   0  0
   22.0700  -10.0740    0.0000 C   0  0
   21.2630  -10.2450    0.0000 C   0  0
   19.7790   -9.1660    0.0000 C   0  0
   20.4940  -10.4030    0.0000 C   0  0  1  0  0  0
   19.7790  -10.8160    0.0000 C   0  0
   19.0650  -10.4030    0.0000 C   0  0
   21.2080  -10.8160    0.0000 C   0  0
   18.3500  -10.8160    0.0000 C   0  0
   22.6370  -10.8160    0.0000 C   0  0  1  0  0  0
   23.3520  -10.4030    0.0000 C   0  0
   17.6360  -10.4030    0.0000 C   0  0
   24.0660  -10.8160    0.0000 C   0  0
   22.6370  -11.6410    0.0000 C   0  0
   24.7800  -10.4030    0.0000 C   0  0
   26.2090  -10.4030    0.0000 C   0  0
  1 19  2  0
  2 23  2  0
  3 27  2  0
  4 33  1  0
  5 33  2  0
  6 14  1  0
  6 16  1  0
  6 19  1  0
  7 18  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 27  1  0
 29  9  1  1
 10 31  1  0
 11 34  1  0
 11 35  1  0
 12 35  1  0
 13 35  2  0
 14 15  1  0
 14 23  1  6
 15 17  1  0
 16 17  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 24 25  1  6
 24 27  1  0
 25 26  1  0
 26 28  1  0
 28 31  1  0
 29 30  1  0
 29 33  1  0
 30 32  1  0
 32 34  1  0
M  END
> <Synonyms>
Postin

> <Source_Id>
HMDB05772

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Postin

> <Canonical_Smiles>
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

> <MMDid>
13357

> <Molecular_Formula>
C22H40N8O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.312167

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
   13.9120   -7.9980    0.0000 O   0  0
   13.3700   -7.3830    0.0000 O   0  0
   16.5400   -9.9020    0.0000 O   0  0
   18.6840   -7.8400    0.0000 O   0  0
    8.2210   -7.2120    0.0000 O   0  0
   12.9280   -8.7420    0.0000 N   0  0
   15.1110   -9.0780    0.0000 N   0  0
   11.8010   -6.8730    0.0000 N   0  0
   17.2540   -8.6650    0.0000 N   0  0
   13.8050   -7.1500    0.0000 N   0  0
   19.3980   -9.0780    0.0000 N   0  0
   13.6820   -9.0780    0.0000 C   0  0  1  0  0  0
   13.5960   -9.8980    0.0000 C   0  0
   12.7890  -10.0700    0.0000 C   0  0
   12.3760   -9.3550    0.0000 C   0  0
   14.3970   -8.6650    0.0000 C   0  0
   12.7570   -7.9350    0.0000 C   0  0
   11.9720   -7.6800    0.0000 C   0  0  2  0  0  0
   15.8260   -8.6650    0.0000 C   0  0  1  0  0  0
   15.8260   -7.8400    0.0000 C   0  0
   11.3590   -8.2320    0.0000 C   0  0
   16.5400   -9.0780    0.0000 C   0  0
   15.1110   -7.4280    0.0000 C   0  0
   10.5750   -7.9770    0.0000 C   0  0
   15.0250   -6.6070    0.0000 C   0  0
   17.9690   -9.0780    0.0000 C   0  0  1  0  0  0
   14.3570   -7.7630    0.0000 C   0  0
   14.2180   -6.4360    0.0000 C   0  0
   17.9690   -9.9020    0.0000 C   0  0
    9.9620   -8.5290    0.0000 C   0  0
   10.4030   -7.1700    0.0000 C   0  0
   15.5770   -5.9940    0.0000 C   0  0
   13.9630   -5.6510    0.0000 C   0  0
   18.6840   -8.6650    0.0000 C   0  0
   18.6840  -10.3150    0.0000 C   0  0
   15.3220   -5.2090    0.0000 C   0  0
    9.1770   -8.2740    0.0000 C   0  0
    9.6180   -6.9150    0.0000 C   0  0
   14.5150   -5.0380    0.0000 C   0  0
    9.0050   -7.4670    0.0000 C   0  0
   19.3980   -9.9020    0.0000 C   0  0
   18.6840  -11.1400    0.0000 C   0  0
   20.1120  -10.3150    0.0000 C   0  0
   19.3980  -11.5520    0.0000 C   0  0
   20.1120  -11.1400    0.0000 C   0  0
  1 16  2  0
  2 17  2  0
  3 22  2  0
  4 34  2  0
  5 40  1  0
  6 12  1  0
  6 15  1  0
  6 17  1  0
  7 16  1  0
 19  7  1  1
 18  8  1  6
  9 22  1  0
 26  9  1  6
 10 27  1  0
 10 28  1  0
 11 34  1  0
 12 13  1  0
 12 16  1  6
 13 14  1  0
 14 15  1  0
 17 18  1  0
 18 21  1  0
 19 20  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 23 27  2  0
 24 30  2  0
 24 31  1  0
 25 28  2  0
 25 32  1  0
 26 29  1  0
 26 34  1  0
 28 33  1  0
 29 35  1  0
 30 37  1  0
 31 38  2  0
 32 36  2  0
 33 39  2  0
 35 41  2  0
 35 42  1  0
 36 39  1  0
 37 40  2  0
 38 40  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
 44 45  1  0
M  END
> <Synonyms>
Endomorphin-1

> <Source_Id>
HMDB05773

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Endomorphin-1

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)C(=O)N

> <MMDid>
13358

> <Molecular_Formula>
C34H38N6O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.290369

$$$$

  SciTegic01210910592D

 42 45  0  0  1  0            999 V2000
   14.5490   -9.3440    0.0000 O   0  0
   13.1980   -7.3250    0.0000 O   0  0
   17.4070  -10.1690    0.0000 O   0  0
   19.5500   -8.1070    0.0000 O   0  0
   12.1690  -12.1670    0.0000 O   0  0
   14.5960   -7.6220    0.0000 N   0  0
   15.9780   -9.3440    0.0000 N   0  0
   14.2530   -9.2360    0.0000 N   0  0
   18.1210   -8.9320    0.0000 N   0  0
   20.2650   -9.3440    0.0000 N   0  0
   15.2640   -8.1070    0.0000 C   0  0  1  0  0  0
   15.9310   -7.6220    0.0000 C   0  0
   15.6760   -6.8370    0.0000 C   0  0
   14.8510   -6.8370    0.0000 C   0  0
   15.2640   -8.9320    0.0000 C   0  0
   13.8120   -7.8770    0.0000 C   0  0
   13.6400   -8.6840    0.0000 C   0  0  2  0  0  0
   16.6920   -8.9320    0.0000 C   0  0  1  0  0  0
   12.8550   -8.9390    0.0000 C   0  0
   16.6920   -8.1070    0.0000 C   0  0
   17.4070   -9.3440    0.0000 C   0  0
   12.6840   -9.7460    0.0000 C   0  0
   17.4070   -7.6940    0.0000 C   0  0
   18.8360   -9.3440    0.0000 C   0  0  1  0  0  0
   18.8360  -10.1690    0.0000 C   0  0
   13.2970  -10.2980    0.0000 C   0  0
   11.8990  -10.0010    0.0000 C   0  0
   17.4070   -6.8690    0.0000 C   0  0
   18.1210   -8.1070    0.0000 C   0  0
   19.5500   -8.9320    0.0000 C   0  0
   19.5500  -10.5820    0.0000 C   0  0
   13.1250  -11.1050    0.0000 C   0  0
   11.7280  -10.8080    0.0000 C   0  0
   18.1210   -6.4570    0.0000 C   0  0
   18.8360   -7.6940    0.0000 C   0  0
   12.3410  -11.3600    0.0000 C   0  0
   18.8360   -6.8690    0.0000 C   0  0
   20.2650  -10.1690    0.0000 C   0  0
   19.5500  -11.4070    0.0000 C   0  0
   20.9790  -10.5820    0.0000 C   0  0
   20.2650  -11.8190    0.0000 C   0  0
   20.9790  -11.4070    0.0000 C   0  0
  1 15  2  0
  2 16  2  0
  3 21  2  0
  4 30  2  0
  5 36  1  0
  6 11  1  0
  6 14  1  0
  6 16  1  0
  7 15  1  0
 18  7  1  1
 17  8  1  1
  9 21  1  0
 24  9  1  6
 10 30  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  0
 13 14  1  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 25  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  2  0
 31 38  2  0
 31 39  1  0
 32 36  2  0
 33 36  1  0
 34 37  2  0
 35 37  1  0
 38 40  1  0
 39 41  2  0
 40 42  2  0
 41 42  1  0
M  END
> <Synonyms>
Endomorphin-2

> <Source_Id>
HMDB05774

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Endomorphin-2

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N

> <MMDid>
13359

> <Molecular_Formula>
C32H37N5O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.27947

$$$$

  SciTegic01210910592D

 42 44  0  0  1  0            999 V2000
   20.9840   -7.1390    0.0000 S   0  0
   23.1280   -8.3760    0.0000 O   0  0
   20.9840  -10.4390    0.0000 O   0  0
   18.8410   -8.3760    0.0000 O   0  0
   21.0900  -10.9370    0.0000 O   0  0
   16.6980  -10.4390    0.0000 O   0  0
   20.2700  -11.6760    0.0000 O   0  0
   22.4130   -9.6140    0.0000 N   0  0
   20.2700   -9.2010    0.0000 N   0  0
   23.8420  -10.4390    0.0000 N   0  0
   26.5770   -9.8910    0.0000 N   0  0
   18.1260   -9.6140    0.0000 N   0  0
   15.9830   -9.2010    0.0000 N   0  0
   23.8420   -9.6140    0.0000 C   0  0  1  0  0  0
   21.6990   -9.2010    0.0000 C   0  0  1  0  0  0
   24.5570   -9.2010    0.0000 C   0  0
   25.2710   -9.6140    0.0000 C   0  0
   21.6990   -8.3760    0.0000 C   0  0
   23.1280   -9.2010    0.0000 C   0  0
   25.3580  -10.4340    0.0000 C   0  0
   19.5560   -9.6140    0.0000 C   0  0  1  0  0  0
   20.9840   -9.6140    0.0000 C   0  0
   26.1640  -10.6060    0.0000 C   0  0
   26.0250   -9.2780    0.0000 C   0  0
   20.9840   -7.9640    0.0000 C   0  0
   19.5560  -10.4390    0.0000 C   0  0
   17.4120   -9.2010    0.0000 C   0  0  1  0  0  0
   18.8410   -9.2010    0.0000 C   0  0
   24.8050  -11.0470    0.0000 C   0  0
   17.4120   -8.3760    0.0000 C   0  0
   26.4190  -11.3900    0.0000 C   0  0
   25.0600  -11.8320    0.0000 C   0  0
   25.8670  -12.0030    0.0000 C   0  0
   16.6980   -7.9640    0.0000 C   0  0
   16.6980   -9.6140    0.0000 C   0  0
   20.2700  -10.8510    0.0000 C   0  0
   15.9830   -8.3760    0.0000 C   0  0
   16.6980   -7.1390    0.0000 C   0  0
   20.2700   -6.7260    0.0000 C   0  0
   15.2690   -7.9640    0.0000 C   0  0
   15.9830   -6.7260    0.0000 C   0  0
   15.2690   -7.1390    0.0000 C   0  0
  1 25  1  0
  1 39  1  0
  2 19  2  0
  3 22  2  0
  4 28  2  0
  5 36  1  0
  6 35  2  0
  7 36  2  0
 15  8  1  6
  8 19  1  0
 21  9  1  1
  9 22  1  0
 14 10  1  6
 11 23  1  0
 11 24  1  0
 27 12  1  6
 12 28  1  0
 13 35  1  0
 14 16  1  0
 14 19  1  0
 15 18  1  0
 15 22  1  0
 16 17  1  0
 17 20  1  0
 17 24  2  0
 18 25  1  0
 20 23  2  0
 20 29  1  0
 21 26  1  0
 21 28  1  0
 23 31  1  0
 26 36  1  0
 27 30  1  0
 27 35  1  0
 29 32  2  0
 30 34  1  0
 31 33  2  0
 32 33  1  0
 34 37  2  0
 34 38  1  0
 37 40  1  0
 38 41  2  0
 40 42  2  0
 41 42  1  0
M  END
> <Synonyms>
Tetragastrin

> <Source_Id>
HMDB05775

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetragastrin

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N

> <MMDid>
13360

> <Molecular_Formula>
C29H36N6O6S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.241705

$$$$

  SciTegic01210910592D

 35 35  0  0  1  0            999 V2000
   14.3850   -2.8780    0.0000 O   0  0
   17.1640   -0.8580    0.0000 O   0  0
   18.1200   -1.9200    0.0000 O   0  0
   16.5280   -4.9400    0.0000 O   0  0
   18.6710   -5.3530    0.0000 O   0  0
   17.2420   -5.3530    0.0000 O   0  0
   15.7660   -1.1550    0.0000 N   0  0
   15.8140   -2.8780    0.0000 N   0  0
   16.1100   -2.7690    0.0000 N   0  0
   17.2420   -3.7030    0.0000 N   0  0
   12.9560   -3.7030    0.0000 N   0  0
   21.5290   -3.7030    0.0000 N   0  0
   12.2410   -4.9400    0.0000 N   0  0
   11.5270   -3.7030    0.0000 N   0  0
   15.0990   -1.6400    0.0000 C   0  0  1  0  0  0
   14.4320   -1.1550    0.0000 C   0  0
   14.6870   -0.3710    0.0000 C   0  0
   15.5120   -0.3710    0.0000 C   0  0
   15.0990   -2.4650    0.0000 C   0  0
   16.5510   -1.4100    0.0000 C   0  0
   16.7230   -2.2170    0.0000 C   0  0  2  0  0  0
   15.8140   -3.7030    0.0000 C   0  0  1  0  0  0
   15.0990   -4.1150    0.0000 C   0  0
   17.5070   -2.4720    0.0000 C   0  0  1  0  0  0
   16.5280   -4.1150    0.0000 C   0  0
   14.3850   -3.7030    0.0000 C   0  0
   17.9570   -4.1150    0.0000 C   0  0  1  0  0  0
   17.6790   -3.2790    0.0000 C   0  0
   18.6710   -3.7030    0.0000 C   0  0
   19.3860   -4.1150    0.0000 C   0  0
   13.6700   -4.1150    0.0000 C   0  0
   20.1000   -3.7030    0.0000 C   0  0
   17.9570   -4.9400    0.0000 C   0  0
   20.8150   -4.1150    0.0000 C   0  0
   12.2410   -4.1150    0.0000 C   0  0
  1 19  2  0
  2 20  2  0
  3 24  1  0
  4 25  2  0
  5 33  1  0
  6 33  2  0
  7 15  1  0
  7 18  1  0
  7 20  1  0
  8 19  1  0
  8 22  1  0
 21  9  1  6
 10 25  1  0
 27 10  1  1
 11 31  1  0
 11 35  1  0
 12 34  1  0
 13 35  2  0
 14 35  1  0
 15 16  1  0
 15 19  1  6
 16 17  1  0
 17 18  1  0
 20 21  1  0
 21 24  1  0
 22 23  1  6
 22 25  1  0
 23 26  1  0
 24 28  1  6
 26 31  1  0
 27 29  1  0
 27 33  1  0
 29 30  1  0
 30 32  1  0
 32 34  1  0
M  END
> <Synonyms>
Kentsin

> <Source_Id>
HMDB05776

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Kentsin

> <Canonical_Smiles>
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O

> <MMDid>
13361

> <Molecular_Formula>
C21H40N8O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.307082

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
   14.7760   -6.9750    0.0000 O   0  0
   13.9920   -6.7200    0.0000 O   0  0
   16.1270   -4.9560    0.0000 O   0  0
   11.6540   -7.3810    0.0000 O   0  0
   20.4140   -2.4810    0.0000 O   0  0
   16.8410   -6.1930    0.0000 N   0  0
   13.0360   -5.6590    0.0000 N   0  0
   15.2180   -5.6160    0.0000 N   0  0
   18.2700   -5.3680    0.0000 N   0  0
   13.0820   -7.3810    0.0000 N   0  0
   16.1740   -6.6780    0.0000 C   0  0  1  0  0  0
   16.4290   -7.4630    0.0000 C   0  0
   17.2540   -7.4630    0.0000 C   0  0
   17.5090   -6.6780    0.0000 C   0  0
   12.3680   -6.1440    0.0000 C   0  0  1  0  0  0
   11.7010   -5.6590    0.0000 C   0  0
   12.7800   -4.8740    0.0000 C   0  0
   11.9560   -4.8740    0.0000 C   0  0
   14.4330   -5.3620    0.0000 C   0  0  2  0  0  0
   15.3890   -6.4230    0.0000 C   0  0
   13.8200   -5.9140    0.0000 C   0  0
   16.8410   -5.3680    0.0000 C   0  0
   14.2620   -4.5540    0.0000 C   0  0
   17.5560   -4.9560    0.0000 C   0  0  2  0  0  0
   12.3680   -6.9680    0.0000 C   0  0
   17.5560   -4.1310    0.0000 C   0  0
   14.8750   -4.0030    0.0000 C   0  0
   18.2700   -3.7180    0.0000 C   0  0
   14.7030   -3.1960    0.0000 C   0  0
   15.6590   -4.2570    0.0000 C   0  0
   18.2700   -2.8930    0.0000 C   0  0
   18.9850   -4.1310    0.0000 C   0  0
   15.3160   -2.6440    0.0000 C   0  0
   16.2720   -3.7050    0.0000 C   0  0
   16.1010   -2.8980    0.0000 C   0  0
   18.9850   -2.4810    0.0000 C   0  0
   19.6990   -3.7180    0.0000 C   0  0
   19.6990   -2.8930    0.0000 C   0  0
  1 20  2  0
  2 21  2  0
  3 22  2  0
  4 25  2  0
  5 38  1  0
  6 11  1  0
  6 14  1  0
  6 22  1  0
  7 15  1  0
  7 17  1  0
  7 21  1  0
 19  8  1  6
  8 20  1  0
 24  9  1  6
 10 25  1  0
 11 12  1  0
 11 20  1  1
 12 13  1  0
 13 14  1  0
 15 16  1  0
 15 25  1  6
 16 18  1  0
 17 18  1  0
 19 21  1  0
 19 23  1  0
 22 24  1  0
 23 27  1  0
 24 26  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 29 33  1  0
 30 34  2  0
 31 36  1  0
 32 37  2  0
 33 35  2  0
 34 35  1  0
 36 38  2  0
 37 38  1  0
M  END
> <Synonyms>
Morphiceptin

> <Source_Id>
HMDB05777

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Morphiceptin

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N4CCC[C@H]4C(=O)N

> <MMDid>
13362

> <Molecular_Formula>
C28H35N5O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.26382

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
    8.2740   -4.8780    0.0000 C   0  0
    8.2740   -4.0530    0.0000 C   0  0  1  0  0  0
    8.9880   -3.6400    0.0000 C   0  0
    8.9880   -5.2900    0.0000 O   0  0
    9.7020   -4.0530    0.0000 O   0  0
    7.5590   -3.6400    0.0000 O   0  0
    8.9880   -6.1160    0.0000 P   0  0
    9.8130   -6.1160    0.0000 O   0  0
    8.1630   -6.1160    0.0000 O   0  0
    8.9880   -6.9400    0.0000 O   0  0
    9.7020   -7.3530    0.0000 C   0  0
    9.7020   -8.1780    0.0000 C   0  0
   10.4170   -8.5900    0.0000 N   0  0
    9.7020   -4.8780    0.0000 C   0  0
   10.4170   -5.2900    0.0000 C   0  0
   11.1310   -4.8780    0.0000 C   0  0
   11.8460   -5.2900    0.0000 C   0  0
   12.5600   -4.8780    0.0000 C   0  0
   13.2750   -5.2900    0.0000 C   0  0
   13.9890   -4.8780    0.0000 C   0  0
   14.7040   -5.2900    0.0000 C   0  0
   15.4180   -4.8780    0.0000 C   0  0
   16.1330   -5.2900    0.0000 C   0  0
   16.8470   -4.8780    0.0000 C   0  0
   17.5620   -5.2900    0.0000 C   0  0
   18.2760   -4.8780    0.0000 C   0  0
   18.9910   -5.2900    0.0000 C   0  0
   19.7050   -4.8780    0.0000 C   0  0
   20.4200   -5.2900    0.0000 C   0  0
   21.1340   -4.8780    0.0000 C   0  0
   21.8480   -5.2900    0.0000 C   0  0
    4.7010   -1.1660    0.0000 C   0  0
    5.4160   -1.5780    0.0000 C   0  0
    5.4160   -2.4030    0.0000 C   0  0
    4.7010   -2.8160    0.0000 C   0  0
    4.7010   -3.6400    0.0000 C   0  0
    3.9870   -4.0530    0.0000 C   0  0
    3.2720   -3.6400    0.0000 C   0  0
    3.2720   -2.8160    0.0000 C   0  0
    2.5580   -2.4030    0.0000 C   0  0
    2.5580   -1.5780    0.0000 C   0  0
    3.2720   -1.1660    0.0000 C   0  0
    3.2720   -0.3400    0.0000 C   0  0
    3.9870    0.0720    0.0000 C   0  0
    4.7010   -0.3400    0.0000 C   0  0
    5.4160    0.0720    0.0000 C   0  0
    6.1300   -0.3400    0.0000 C   0  0
    6.1300   -1.1660    0.0000 C   0  0
    6.8450   -1.5780    0.0000 C   0  0
    6.8450   -2.4030    0.0000 C   0  0
    7.5590   -2.8160    0.0000 C   0  0
    8.2740   -2.4030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 14  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z))
LMGP02030003

> <Source_Id>
HMDB05779
LMGP02030003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13363

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
    9.8840   -3.1500    0.0000 C   0  0
    9.1690   -3.5630    0.0000 C   0  0  1  0  0  0
    9.1690   -4.3880    0.0000 C   0  0
   10.5980   -3.5630    0.0000 O   0  0
    9.8840   -4.8000    0.0000 O   0  0
    8.4550   -3.1500    0.0000 O   0  0
   11.3130   -3.1500    0.0000 P   0  0
   11.7250   -3.8650    0.0000 O   0  0
   10.9000   -2.4360    0.0000 O   0  0
   12.0270   -2.7380    0.0000 O   0  0
   12.7420   -3.1500    0.0000 C   0  0
   13.4560   -2.7380    0.0000 C   0  0
   13.4560   -1.9130    0.0000 N   0  0
    9.8840   -5.6250    0.0000 C   0  0
   10.5980   -6.0380    0.0000 C   0  0
   11.3130   -5.6250    0.0000 C   0  0
   12.0270   -6.0380    0.0000 C   0  0
   12.7420   -5.6250    0.0000 C   0  0
   13.4560   -6.0380    0.0000 C   0  0
   14.1710   -5.6250    0.0000 C   0  0
   14.8850   -6.0380    0.0000 C   0  0
   15.6000   -5.6250    0.0000 C   0  0
   16.3140   -6.0380    0.0000 C   0  0
   17.0280   -5.6250    0.0000 C   0  0
   17.7430   -6.0380    0.0000 C   0  0
   18.4580   -5.6250    0.0000 C   0  0
   19.1720   -6.0380    0.0000 C   0  0
   19.8860   -5.6250    0.0000 C   0  0
   20.6010   -6.0380    0.0000 C   0  0
    9.1690   -9.3380    0.0000 C   0  0
    9.1690   -8.5130    0.0000 C   0  0
    8.4550   -8.1000    0.0000 C   0  0
    8.4550   -7.2750    0.0000 C   0  0
    9.1690   -6.8630    0.0000 C   0  0
    9.1690   -6.0380    0.0000 C   0  0
    8.4550   -5.6250    0.0000 C   0  0
    7.7400   -6.0380    0.0000 C   0  0
    7.7400   -6.8630    0.0000 C   0  0
    7.0260   -7.2750    0.0000 C   0  0
    6.3120   -6.8630    0.0000 C   0  0
    5.5970   -7.2750    0.0000 C   0  0
    4.8820   -6.8630    0.0000 C   0  0
    4.8820   -6.0380    0.0000 C   0  0
    4.1680   -5.6250    0.0000 C   0  0
    4.1680   -4.8000    0.0000 C   0  0
    4.8820   -4.3880    0.0000 C   0  0
    4.8820   -3.5630    0.0000 C   0  0
    5.5970   -3.1500    0.0000 C   0  0
    6.3120   -3.5630    0.0000 C   0  0
    7.0260   -3.1500    0.0000 C   0  0
    7.7400   -3.5630    0.0000 C   0  0
    7.7400   -4.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 14  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(O-16:1(1Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP02030001

> <Source_Id>
HMDB05780
LMGP02030001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(O-16:1(1Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13364

> <Molecular_Formula>
C43H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.520291

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
   17.5420  -19.0280    0.0000 C   0  0
   18.2570  -18.6150    0.0000 C   0  0
   18.9710  -19.0280    0.0000 C   0  0
   19.6860  -18.6150    0.0000 C   0  0
   20.4000  -19.0280    0.0000 C   0  0
   21.1140  -18.6150    0.0000 C   0  0
   21.8290  -19.0280    0.0000 C   0  0
   22.5440  -18.6150    0.0000 C   0  0
   22.5440  -17.7900    0.0000 O   0  0
   23.2580  -19.0280    0.0000 C   0  0
   23.9720  -18.6150    0.0000 C   0  0
   24.6870  -19.0280    0.0000 C   0  0
   25.4010  -18.6150    0.0000 C   0  0
   26.1160  -19.0280    0.0000 C   0  0
   26.1160  -19.8520    0.0000 C   0  0
   25.4010  -20.2650    0.0000 C   0  0
   24.6870  -19.8520    0.0000 C   0  0
   25.4010  -21.0900    0.0000 O   0  0
   24.6870  -21.5020    0.0000 C   0  0
   26.8300  -20.2650    0.0000 O   0  0
   21.1140  -17.7900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 21  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Synonyms>
Gingerol

> <Source_Id>
HMDB05783

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gingerol

> <Canonical_Smiles>
CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1

> <MMDid>
13365

> <Molecular_Formula>
C17H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.18311

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   17.1410  -10.2810    0.0000 C   0  0
   17.8560   -9.8680    0.0000 C   0  0
   17.8560   -9.0430    0.0000 C   0  0
   17.1410   -8.6310    0.0000 C   0  0
   16.4270   -9.0430    0.0000 C   0  0
   16.4270   -9.8680    0.0000 C   0  0
   17.1410   -7.8060    0.0000 O   0  0
   15.7120   -8.6310    0.0000 O   0  0
   17.1410  -11.1060    0.0000 C   0  0
   17.8560  -11.5180    0.0000 C   0  0
   17.8560  -12.3430    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Hydroxytyrosol

> <Source_Id>
HMDB05784

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hydroxytyrosol

> <Canonical_Smiles>
OCCc1ccc(O)c(O)c1

> <MMDid>
13366

> <Molecular_Formula>
C8H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.062995

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
   13.5880   -9.1570    0.0000 C   0  0
   14.3020   -8.7450    0.0000 C   0  0
   14.3020   -7.9200    0.0000 C   0  0
   13.5880   -7.5070    0.0000 C   0  0
   12.8730   -7.9200    0.0000 C   0  0
   12.8730   -8.7450    0.0000 C   0  0
   12.0890   -9.0000    0.0000 C   0  0
   11.6040   -8.3320    0.0000 C   0  0
   12.0890   -7.6650    0.0000 N   0  0
   11.8340   -9.7840    0.0000 C   0  0
   11.0270   -9.9560    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
M  END
> <Synonyms>
Indole-3-carbinol

> <Source_Id>
HMDB05785

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Indole-3-carbinol

> <Canonical_Smiles>
OCc1c[nH]c2ccccc12

> <MMDid>
13367

> <Molecular_Formula>
C9H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.068414

$$$$

  SciTegic01210910592D

 52 58  0  0  1  0            999 V2000
   17.8240   -7.4330    0.0000 C   0  0
   17.1350   -6.9780    0.0000 C   0  0
   16.3980   -7.3480    0.0000 C   0  0
   16.3480   -8.1710    0.0000 C   0  0
   17.0370   -8.6260    0.0000 C   0  0
   17.7750   -8.2560    0.0000 C   0  0
   18.4630   -8.7110    0.0000 C   0  0
   18.4140   -9.5340    0.0000 C   0  0  2  0  0  0
   17.6760   -9.9040    0.0000 C   0  0  2  0  0  0
   16.9870   -9.4490    0.0000 O   0  0
   19.1020   -9.9890    0.0000 O   0  0
   17.3740  -10.6720    0.0000 C   0  0
   19.0530  -10.8130    0.0000 C   0  0
   18.6730  -11.5450    0.0000 O   0  0
   19.7420  -11.2670    0.0000 C   0  0
   19.6920  -12.0910    0.0000 C   0  0
   20.3810  -12.5450    0.0000 C   0  0
   21.1190  -12.1760    0.0000 C   0  0
   21.1680  -11.3520    0.0000 C   0  0
   20.4790  -10.8980    0.0000 C   0  0
   20.3310  -13.3690    0.0000 O   0  0
   21.8070  -12.6300    0.0000 O   0  0
   21.9060  -10.9840    0.0000 O   0  0
   18.5620   -7.0640    0.0000 O   0  0
   15.7090   -6.8930    0.0000 O   0  0
   16.5590  -10.7940    0.0000 C   0  0
   17.8890  -11.3170    0.0000 C   0  0
   17.5880  -12.0840    0.0000 C   0  0
   16.7720  -12.2080    0.0000 C   0  0
   16.2570  -11.5620    0.0000 C   0  0
   18.1920  -12.6460    0.0000 C   0  0
   18.1310  -13.4680    0.0000 C   0  0
   17.4490  -13.9330    0.0000 C   0  0
   16.6610  -13.6900    0.0000 C   0  0
   16.3590  -12.9220    0.0000 C   0  0
   16.0440  -10.1500    0.0000 O   0  0
   15.4420  -11.6850    0.0000 O   0  0
   15.5360  -12.8600    0.0000 O   0  0
   16.0990  -14.2950    0.0000 O   0  0
   18.8450  -13.8810    0.0000 C   0  0  2  0  0  0
   18.8450  -14.7060    0.0000 C   0  0  1  0  0  0
   19.5600  -15.1180    0.0000 C   0  0
   20.2740  -14.7060    0.0000 C   0  0
   20.2740  -13.8810    0.0000 C   0  0
   19.5600  -13.4680    0.0000 O   0  0
   20.9880  -15.1180    0.0000 C   0  0
   21.7030  -14.7060    0.0000 C   0  0
   21.7030  -13.8810    0.0000 C   0  0
   20.9880  -13.4680    0.0000 C   0  0
   20.9880  -15.9430    0.0000 O   0  0
   22.4170  -13.4680    0.0000 O   0  0
   18.1310  -15.1180    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 24  1  0
  2  3  2  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  1
  9 10  1  1
  9 12  1  0
 11 13  1  0
 12 26  1  0
 12 27  2  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 17 21  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 19 23  1  0
 26 30  2  0
 26 36  1  0
 27 28  1  0
 28 29  2  0
 28 31  1  0
 29 30  1  0
 29 35  1  0
 30 37  1  0
 31 32  2  0
 32 33  1  0
 32 40  1  0
 33 34  2  0
 34 35  1  0
 34 39  1  0
 35 38  2  0
 40 41  1  0
 40 45  1  1
 41 42  1  0
 41 52  1  1
 42 43  1  0
 43 44  1  0
 43 46  2  0
 44 45  1  0
 44 49  2  0
 46 47  1  0
 46 50  1  0
 47 48  2  0
 48 49  1  0
 48 51  1  0
M  END
> <Synonyms>
Theaflavin-3-gallate

> <Source_Id>
HMDB05786

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Theaflavin-3-gallate

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4cc([C@H]5Oc6cc(O)cc(O)c6C[C@H]5OC(=O)c7cc(O)c(O)c(O)c7)c(O)c(O)c4C(=O)C(=C3)O

> <MMDid>
13368

> <Molecular_Formula>
C36H28O16

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.13774

$$$$

  SciTegic01210910592D

 41 46  0  0  1  0            999 V2000
   10.4430   -8.3380    0.0000 C   0  0
   10.7440   -7.5700    0.0000 C   0  0
   11.5600   -7.4470    0.0000 C   0  0
   12.0740   -8.0920    0.0000 C   0  0
   11.7730   -8.8600    0.0000 C   0  0
   10.9570   -8.9830    0.0000 C   0  0
   10.6560   -9.7510    0.0000 C   0  0
   11.1700  -10.3960    0.0000 C   0  0  2  0  0  0
   11.9860  -10.2730    0.0000 C   0  0  2  0  0  0
   12.2870   -9.5050    0.0000 O   0  0
   10.8690  -11.1640    0.0000 O   0  0
   12.5000  -10.9180    0.0000 C   0  0
    9.6270   -8.4610    0.0000 O   0  0
   11.8620   -6.6790    0.0000 O   0  0
   12.1990  -11.6860    0.0000 C   0  0
   13.3160  -10.7950    0.0000 C   0  0
   13.8310  -11.4400    0.0000 C   0  0
   13.5290  -12.2080    0.0000 C   0  0
   12.7130  -12.3310    0.0000 C   0  0
   14.6190  -11.1970    0.0000 C   0  0
   15.3010  -11.6620    0.0000 C   0  0
   15.3620  -12.4840    0.0000 C   0  0
   14.7570  -13.0460    0.0000 C   0  0
   13.9420  -12.9230    0.0000 C   0  0
   11.3830  -11.8090    0.0000 O   0  0
   12.4120  -13.0990    0.0000 O   0  0
   13.4770  -13.6040    0.0000 O   0  0
   15.0010  -13.8340    0.0000 O   0  0
   16.0150  -11.2490    0.0000 C   0  0  2  0  0  0
   16.0150  -10.4240    0.0000 C   0  0  1  0  0  0
   16.7300  -10.0120    0.0000 C   0  0
   17.4440  -10.4240    0.0000 C   0  0
   17.4440  -11.2490    0.0000 C   0  0
   16.7300  -11.6620    0.0000 O   0  0
   18.1580  -10.0120    0.0000 C   0  0
   18.8730  -10.4240    0.0000 C   0  0
   18.8730  -11.2490    0.0000 C   0  0
   18.1580  -11.6620    0.0000 C   0  0
   18.1580   -9.1870    0.0000 O   0  0
   19.5870  -11.6620    0.0000 O   0  0
   15.3010  -10.0120    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 13  1  0
  2  3  2  0
  3  4  1  0
  3 14  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  6
  9 10  1  6
  9 12  1  0
 12 15  1  0
 12 16  2  0
 15 19  2  0
 15 25  1  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 18 24  1  0
 19 26  1  0
 20 21  2  0
 21 22  1  0
 21 29  1  0
 22 23  2  0
 23 24  1  0
 23 28  1  0
 24 27  2  0
 29 30  1  0
 29 34  1  6
 30 31  1  0
 30 41  1  6
 31 32  1  0
 32 33  1  0
 32 35  2  0
 33 34  1  0
 33 38  2  0
 35 36  1  0
 35 39  1  0
 36 37  2  0
 37 38  1  0
 37 40  1  0
M  END
> <Synonyms>
Theaflavin

> <Source_Id>
HMDB05788

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Theaflavin

> <Canonical_Smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4cc([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)c(O)c(O)c4C(=O)C(=C3)O

> <MMDid>
13369

> <Molecular_Formula>
C29H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.12678

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
   13.8500  -14.6740    0.0000 C   0  0
   13.1360  -15.0870    0.0000 C   0  0
   13.1360  -15.9120    0.0000 C   0  0
   13.8500  -16.3240    0.0000 C   0  0
   14.5650  -15.9120    0.0000 C   0  0
   14.5650  -15.0870    0.0000 C   0  0
   15.2790  -14.6740    0.0000 C   0  0
   15.9940  -15.0870    0.0000 C   0  0
   16.7080  -14.6740    0.0000 C   0  0
   16.7080  -13.8490    0.0000 O   0  0
   17.4230  -15.0870    0.0000 C   0  0
   18.1370  -14.6740    0.0000 C   0  0
   18.1370  -13.8490    0.0000 O   0  0
   18.8520  -15.0870    0.0000 C   0  0
   19.5660  -14.6740    0.0000 C   0  0
   20.2810  -15.0870    0.0000 C   0  0
   20.2810  -15.9120    0.0000 C   0  0
   20.9950  -14.6740    0.0000 C   0  0
   21.7100  -15.0870    0.0000 C   0  0
   21.7100  -15.9120    0.0000 C   0  0
   20.9950  -16.3240    0.0000 C   0  0
   13.8500  -17.1490    0.0000 O   0  0
   14.5650  -17.5620    0.0000 C   0  0
   20.9950  -17.1490    0.0000 O   0  0
   20.2810  -17.5620    0.0000 C   0  0
   12.4210  -16.3240    0.0000 O   0  0
   22.4240  -16.3240    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  4 22  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 21  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 27  1  0
 21 24  1  0
 22 23  1  0
 24 25  1  0
M  END
> <Synonyms>
Tetrahydrocurcumin

> <Source_Id>
HMDB05789

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrocurcumin

> <Canonical_Smiles>
COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O

> <MMDid>
13370

> <Molecular_Formula>
C21H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.15729

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
   17.3880  -10.1060    0.0000 C   0  0
   16.7740   -9.5550    0.0000 C   0  0
   15.9900   -9.8110    0.0000 C   0  0
   15.8200  -10.6180    0.0000 C   0  0
   16.4330  -11.1700    0.0000 C   0  0
   17.2180  -10.9140    0.0000 C   0  0
   16.0990  -11.9240    0.0000 C   0  0
   15.2780  -11.8380    0.0000 C   0  0
   14.7940  -12.5060    0.0000 C   0  0
   15.1310  -13.2600    0.0000 C   0  0
   15.9510  -13.3450    0.0000 C   0  0
   16.4350  -12.6770    0.0000 C   0  0
   17.8320  -11.4650    0.0000 O   0  0
   18.1730   -9.8510    0.0000 O   0  0
   16.9450   -8.7480    0.0000 O   0  0
   17.2560  -12.7620    0.0000 O   0  0
   16.2880  -14.0980    0.0000 O   0  0
   14.6460  -13.9280    0.0000 O   0  0
   15.6850   -9.7260    0.0000 C   0  0
   14.9310   -9.3910    0.0000 O   0  0
   16.3410   -9.2250    0.0000 O   0  0
   14.5260  -12.3380    0.0000 C   0  0
   14.5960  -13.1600    0.0000 O   0  0
   13.7720  -12.0030    0.0000 O   0  0
   14.3520  -10.6970    0.0000 C   0  0  2  0  0  0
   14.2640   -9.8770    0.0000 C   0  0  2  0  0  0
   13.5100   -9.5420    0.0000 O   0  0
   12.8430  -10.0280    0.0000 C   0  0  2  0  0  0
   12.9310  -10.8480    0.0000 C   0  0  2  0  0  0
   13.6850  -11.1830    0.0000 C   0  0  2  0  0  0
   15.1060  -11.0320    0.0000 O   0  0
   12.2640  -11.3340    0.0000 O   0  0
   12.0890   -9.6930    0.0000 O   0  0
   11.4220  -10.1790    0.0000 C   0  0
   10.6680   -9.8440    0.0000 C   0  0
   11.5100  -10.9990    0.0000 O   0  0
   10.0020  -10.3300    0.0000 C   0  0
    9.2480   -9.9950    0.0000 C   0  0
    9.1600   -9.1750    0.0000 C   0  0
    9.8270   -8.6890    0.0000 C   0  0
   10.5810   -9.0240    0.0000 C   0  0
    9.7400   -7.8690    0.0000 O   0  0
    8.4060   -8.8400    0.0000 O   0  0
    8.5810  -10.4810    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 14  1  0
  2  3  2  0
  2 15  1  0
  3  4  1  0
  4  5  2  0
  4 19  1  0
  5  6  1  0
  5  7  1  0
  6 13  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 22  1  0
  9 10  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 11 17  1  0
 12 16  1  0
 19 20  1  0
 19 21  2  0
 26 20  1  6
 22 23  2  0
 22 24  1  0
 30 24  1  1
 25 26  1  0
 25 30  1  0
 25 31  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  6
 29 30  1  0
 29 32  1  6
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 35 41  2  0
 37 38  2  0
 38 39  1  0
 38 44  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
M  END
> <Synonyms>
Tannin

> <Source_Id>
HMDB05790

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tannin

> <Canonical_Smiles>
O[C@@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3O

> <MMDid>
13371

> <Molecular_Formula>
C26H20O18

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.06497

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   12.9410  -11.6200    0.0000 S   0  0
   12.9410  -10.7940    0.0000 C   0  0
   12.9410   -9.9700    0.0000 N   0  0
   13.6550   -9.5570    0.0000 C   0  0
   14.3700   -9.9700    0.0000 C   0  0
   15.0840   -9.5570    0.0000 C   0  0
   15.7980   -9.9700    0.0000 C   0  0
   16.5130   -9.5570    0.0000 S   0  0
   16.5130   -8.7320    0.0000 O   0  0
   17.2270   -9.9700    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
Sulforaphane

> <Source_Id>
HMDB05792

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sulforaphane

> <Canonical_Smiles>
CS(=O)CCCCN=C=S

> <MMDid>
13372

> <Molecular_Formula>
C6H11NOS2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.028206

$$$$

  SciTegic01210910592D

 78 87  0  0  1  0            999 V2000
   -4.3870    1.2640    0.0000 C   0  0
   -4.4630    0.4430    0.0000 C   0  0
   -3.7900   -0.0340    0.0000 C   0  0
   -3.0400    0.3110    0.0000 C   0  0
   -2.9640    1.1320    0.0000 C   0  0
   -3.6370    1.6090    0.0000 C   0  0
   -2.5960    1.8710    0.0000 C   0  0
   -1.8390    2.1990    0.0000 C   0  0
   -1.1770    1.7070    0.0000 C   0  0
   -1.2710    0.8880    0.0000 C   0  0
   -2.0280    0.5600    0.0000 C   0  0
   -2.6910    1.0510    0.0000 C   0  0
   -3.7680    2.4490    0.0000 O   0  0
   -5.0810    1.7470    0.0000 O   0  0
   -5.2230    0.0750    0.0000 O   0  0
   -2.4520    0.1880    0.0000 O   0  0
   -1.4820   -0.1090    0.0000 O   0  0
   -0.4200    2.0350    0.0000 C   0  0
    0.2430    1.5430    0.0000 C   0  0
    0.1480    0.7240    0.0000 C   0  0
   -0.6090    0.3960    0.0000 O   0  0
   -1.7440    3.0180    0.0000 C   0  0
   -0.9870    3.3460    0.0000 O   0  0
   -0.3250    2.8540    0.0000 C   0  0
    0.4320    3.1820    0.0000 C   0  0
    1.0950    2.6900    0.0000 C   0  0
    1.0000    1.8710    0.0000 C   0  0
    0.3670   -0.0640    0.0000 O   0  0
   -2.3450    3.6090    0.0000 O   0  0
    0.4980    4.0270    0.0000 O   0  0
    1.3540    1.1320    0.0000 C   0  0
    1.6100    3.3690    0.0000 O   0  0
    1.4310    0.3110    0.0000 C   0  0
    2.1800   -0.0340    0.0000 C   0  0
    2.8540    0.4430    0.0000 C   0  0
    2.7770    1.2640    0.0000 C   0  0
    2.0280    1.6090    0.0000 C   0  0
    2.3770    2.3810    0.0000 O   0  0
    3.6150    0.0750    0.0000 O   0  0
    3.4910    1.7210    0.0000 O   0  0
    1.2050   -0.4820    0.0000 C   0  0
    1.8970   -0.9690    0.0000 O   0  0
    0.7080   -1.1410    0.0000 O   0  0
   -2.8140   -0.4820    0.0000 C   0  0
   -3.3870   -1.1260    0.0000 O   0  0
   -2.3170   -1.1410    0.0000 O   0  0
   -1.6160   -1.5750    0.0000 C   0  0
    0.0060   -1.5750    0.0000 C   0  0
   -0.8050   -1.7270    0.0000 C   0  0
   -1.2710   -2.4270    0.0000 O   0  0
    0.3040   -2.3440    0.0000 C   0  0
   -0.2130   -2.9870    0.0000 O   0  0
    1.1200   -2.4710    0.0000 C   0  0
    1.8790   -2.1020    0.0000 C   0  0
    1.4180   -3.2400    0.0000 O   0  0
   -0.0260   -3.4250    0.0000 C   0  0
    0.7000   -3.0930    0.0000 O   0  0
   -0.4320   -4.3990    0.0000 C   0  0
   -1.2470   -4.2730    0.0000 C   0  0
   -1.7640   -4.9160    0.0000 C   0  0
   -1.4660   -5.6850    0.0000 C   0  0
   -0.6510   -5.8110    0.0000 C   0  0
   -0.1340   -5.1690    0.0000 C   0  0
   -1.7820   -3.6200    0.0000 O   0  0
   -2.6020   -4.7950    0.0000 O   0  0
   -1.9620   -6.3660    0.0000 O   0  0
    0.6810   -5.2950    0.0000 C   0  0
    0.9790   -6.0640    0.0000 C   0  0
    1.7940   -6.1910    0.0000 C   0  0
    2.3120   -5.5480    0.0000 C   0  0
    2.0140   -4.7790    0.0000 C   0  0
    1.1980   -4.6520    0.0000 C   0  0
    0.9000   -3.8830    0.0000 C   0  0
    0.3290   -4.4210    0.0000 O   0  0
    3.1500   -5.6360    0.0000 O   0  0
    2.1030   -6.9780    0.0000 O   0  0
    0.5260   -6.7800    0.0000 O   0  0
    2.5620   -2.5650    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 14  1  0
  2  3  2  0
  2 15  1  0
  3  4  1  0
  4  5  2  0
  4 44  1  0
  5  6  1  0
  5  7  1  0
  6 13  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  8 22  1  0
  9 10  2  0
  9 18  1  0
 10 11  1  0
 10 21  1  0
 11 12  2  0
 11 17  1  0
 12 16  1  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 19 27  2  0
 20 21  1  0
 20 28  2  0
 22 23  1  0
 22 29  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 30  1  0
 26 27  1  0
 26 32  1  0
 27 31  1  0
 31 33  1  0
 31 37  2  0
 33 34  2  0
 33 41  1  0
 34 35  1  0
 35 36  2  0
 35 39  1  0
 36 37  1  0
 36 40  1  0
 37 38  1  0
 41 42  2  0
 41 43  1  0
 43 48  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 49  1  0
 48 49  1  0
 48 51  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 52 56  1  0
 53 54  1  0
 53 55  1  0
 54 78  2  0
 55 73  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 58 63  2  0
 59 60  2  0
 59 64  1  0
 60 61  1  0
 60 65  1  0
 61 62  2  0
 61 66  1  0
 62 63  1  0
 63 67  1  0
 67 68  1  0
 67 72  2  0
 68 69  2  0
 68 77  1  0
 69 70  1  0
 69 76  1  0
 70 71  2  0
 70 75  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
M  END
> <Synonyms>
Punicalagin

> <Source_Id>
HMDB05795

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Punicalagin

> <Canonical_Smiles>
OC1COC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c4OC(=O)c5c(c(O)c(O)c6OC(=O)c3c4c56)c7c(O)c(O)c(O)cc7C(=O)OC1C8OC(=O)c9c(O)c(O)c(O)cc9c%10c(O)c(O)c(O)cc%10C(=O)OC8C=O

> <MMDid>
13373

> <Molecular_Formula>
C48H28O30

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1084.06655

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   12.9760  -11.4730    0.0000 C   0  0
   13.6900  -11.0610    0.0000 C   0  0
   13.6900  -10.2360    0.0000 C   0  0
   12.9760   -9.8230    0.0000 C   0  0
   12.2610  -10.2360    0.0000 C   0  0
   12.2610  -11.0610    0.0000 C   0  0  2  0  0  0
   11.5470  -11.4730    0.0000 O   0  0
   11.5470  -12.2980    0.0000 C   0  0  1  0  0  0
   10.8320  -12.7110    0.0000 C   0  0
   12.2610  -12.7110    0.0000 O   0  0
   12.2610  -13.5360    0.0000 C   0  0  1  0  0  0
   11.5470  -13.9480    0.0000 C   0  0
   10.8320  -13.5360    0.0000 C   0  0  2  0  0  0
   12.9760  -13.9480    0.0000 C   0  0
   12.9760  -14.7730    0.0000 O   0  0
   11.5470  -14.7730    0.0000 O   0  0
   10.1180  -13.9480    0.0000 O   0  0
   10.1180  -12.2980    0.0000 O   0  0
   14.4050   -9.8230    0.0000 C   0  0
   14.4050   -8.9980    0.0000 O   0  0
   13.3630   -9.0950    0.0000 C   0  0
   12.5880   -9.0950    0.0000 C   0  0
   14.4050  -11.4730    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4 21  1  0
  4 22  1  0
  5  6  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  8 10  1  0
  9 13  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  6
 12 13  1  0
 12 16  1  0
 13 17  1  6
 14 15  1  0
 19 20  2  0
M  END
> <Synonyms>
Picrocrocin

> <Source_Id>
HMDB05796

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Picrocrocin

> <Canonical_Smiles>
CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O

> <MMDid>
13374

> <Molecular_Formula>
C16H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.167855

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
   12.9760   -5.8510    0.0000 O   0  0
   20.1210   -2.5510    0.0000 O   0  0
   21.5500   -3.3760    0.0000 O   0  0
   11.5470   -5.8510    0.0000 O   0  0
   12.9760   -3.3760    0.0000 O   0  0
   16.5490   -4.6140    0.0000 C   0  0
   15.8340   -5.0260    0.0000 C   0  0
   17.2630   -5.0260    0.0000 C   0  0
   15.1200   -4.6140    0.0000 C   0  0
   17.9780   -4.6140    0.0000 C   0  0
   14.4050   -5.0260    0.0000 C   0  0
   18.6920   -5.0260    0.0000 C   0  0
   13.6910   -4.6140    0.0000 C   0  0
   19.4060   -4.6140    0.0000 C   0  0
   12.9760   -5.0260    0.0000 C   0  0
   19.4060   -3.7890    0.0000 C   0  0
   20.1210   -5.0260    0.0000 C   0  0
   12.2620   -4.6140    0.0000 C   0  0
   20.1210   -3.3760    0.0000 C   0  0
   20.8350   -4.6140    0.0000 C   0  0
   20.8350   -3.7890    0.0000 C   0  0
   11.5470   -5.0260    0.0000 C   0  0
   12.2620   -3.7890    0.0000 C   0  0
   10.8330   -4.6140    0.0000 C   0  0
   11.5470   -3.3760    0.0000 C   0  0
   10.8330   -3.7890    0.0000 C   0  0
  1 15  2  0
  2 19  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 22  2  0
 18 23  1  0
 19 21  2  0
 20 21  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Synonyms>
Malabaricone C

> <Source_Id>
HMDB05798

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Malabaricone C

> <Canonical_Smiles>
Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O

> <MMDid>
13375

> <Molecular_Formula>
C21H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.178025

$$$$

  SciTegic01210910592D

 41 45  0  0  1  0            999 V2000
    3.8600   -0.5080    0.0000 C   0  0
    3.1450   -0.9210    0.0000 C   0  0
    2.4310   -0.5080    0.0000 C   0  0
    2.4310    0.3170    0.0000 C   0  0
    3.1450    0.7290    0.0000 C   0  0
    3.8600    0.3170    0.0000 C   0  0
    0.2880    0.7290    0.0000 C   0  0
    0.2880    1.5540    0.0000 C   0  0
   -0.4270    1.9670    0.0000 C   0  0
   -1.1410    1.5540    0.0000 C   0  0
   -1.1410    0.7290    0.0000 C   0  0
   -0.4270    0.3170    0.0000 C   0  0
    1.0020    0.3170    0.0000 O   0  0
    1.7160    0.7290    0.0000 C   0  0
    1.7160    1.5540    0.0000 C   0  0
    1.0020    1.9670    0.0000 C   0  0
   -1.8560   -0.5080    0.0000 C   0  0  2  0  0  0
   -1.1410   -0.9210    0.0000 O   0  0
   -1.1410   -1.7460    0.0000 C   0  0  1  0  0  0
   -1.8560   -2.1580    0.0000 C   0  0  2  0  0  0
   -2.5700   -1.7460    0.0000 C   0  0  1  0  0  0
   -2.5700   -0.9210    0.0000 C   0  0  1  0  0  0
   -4.7140   -0.5080    0.0000 C   0  0  1  0  0  0
   -3.9990   -0.9210    0.0000 C   0  0  1  0  0  0
   -3.9990   -1.7460    0.0000 O   0  0
   -4.7140   -2.1580    0.0000 C   0  0  2  0  0  0
   -5.4280   -1.7460    0.0000 C   0  0  1  0  0  0
   -5.4280   -0.9210    0.0000 C   0  0  1  0  0  0
    1.0020    2.7920    0.0000 O   0  0
    4.5740    0.7290    0.0000 O   0  0
    4.5740   -0.9210    0.0000 O   0  0
   -1.8560    0.3170    0.0000 O   0  0
   -3.2850   -2.1580    0.0000 O   0  0
   -0.4270   -2.1580    0.0000 C   0  0
   -3.2850   -0.5080    0.0000 O   0  0
   -6.1430   -2.1580    0.0000 O   0  0
   -4.7140   -2.9830    0.0000 C   0  0
   -6.1430   -0.5080    0.0000 O   0  0
   -4.7140    0.3170    0.0000 O   0  0
   -1.8560   -2.9830    0.0000 O   0  0
   -0.4270   -2.9830    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 31  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 14  1  0
  5  6  1  0
  6 30  1  0
  7  8  1  0
  7 12  2  0
  7 13  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 32  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 29  2  0
 17 18  1  0
 17 22  1  0
 17 32  1  6
 18 19  1  0
 19 20  1  0
 19 34  1  6
 20 21  1  0
 20 40  1  1
 21 22  1  0
 21 33  1  6
 22 35  1  1
 23 24  1  0
 23 28  1  0
 23 39  1  1
 24 25  1  0
 24 35  1  6
 25 26  1  0
 26 27  1  0
 26 37  1  1
 27 28  1  0
 27 36  1  6
 28 38  1  1
 34 41  1  0
M  END
> <Synonyms>
Scolymoside

> <Source_Id>
HMDB05799

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Scolymoside

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
13376

> <Molecular_Formula>
C27H30O14

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.16356

$$$$

  SciTegic01210910592D

 42 46  0  0  1  0            999 V2000
    3.0230   -0.7990    0.0000 C   0  0
    2.3090   -1.2120    0.0000 C   0  0
    1.5940   -0.7990    0.0000 C   0  0
    1.5940    0.0260    0.0000 C   0  0
    2.3090    0.4380    0.0000 C   0  0
    3.0230    0.0260    0.0000 C   0  0
   -0.5490    0.4380    0.0000 C   0  0
   -0.5490    1.2630    0.0000 C   0  0
   -1.2640    1.6760    0.0000 C   0  0
   -1.9780    1.2630    0.0000 C   0  0
   -1.9780    0.4380    0.0000 C   0  0
   -1.2640    0.0260    0.0000 C   0  0
    0.1650    0.0260    0.0000 C   0  0
    0.8800    0.4380    0.0000 C   0  0  1  0  0  0
    0.8800    1.2630    0.0000 C   0  0
    0.1650    1.6760    0.0000 C   0  0
   -2.6930   -0.7990    0.0000 C   0  0  1  0  0  0
   -1.9780   -1.2120    0.0000 C   0  0  1  0  0  0
   -1.9780   -2.0370    0.0000 C   0  0  2  0  0  0
   -2.6930   -2.4490    0.0000 C   0  0  1  0  0  0
   -3.4070   -2.0370    0.0000 C   0  0  2  0  0  0
   -3.4070   -1.2120    0.0000 O   0  0
   -5.5500   -3.2740    0.0000 C   0  0  1  0  0  0
   -4.8360   -3.6870    0.0000 C   0  0  1  0  0  0
   -4.8360   -4.5120    0.0000 O   0  0
   -5.5500   -4.9240    0.0000 C   0  0  2  0  0  0
   -6.2650   -4.5120    0.0000 C   0  0  1  0  0  0
   -6.2650   -3.6870    0.0000 C   0  0  1  0  0  0
    0.1650    2.5010    0.0000 O   0  0
   -1.2640    2.5010    0.0000 O   0  0
   -2.6930    0.0260    0.0000 O   0  0
   -4.1220   -2.4490    0.0000 C   0  0
   -4.1220   -3.2740    0.0000 O   0  0
    3.7380    0.4380    0.0000 O   0  0
    3.7380   -1.2120    0.0000 O   0  0
   -1.2640   -0.7990    0.0000 O   0  0
   -2.6930   -3.2740    0.0000 O   0  0
   -6.9790   -4.9240    0.0000 O   0  0
   -6.9790   -3.2740    0.0000 O   0  0
   -5.5500   -2.4490    0.0000 O   0  0
   -5.5500   -5.7490    0.0000 O   0  0
   -1.2640   -2.4490    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 35  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 14  1  0
  5  6  1  0
  6 34  1  0
  7  8  1  0
  7 12  2  0
  7 13  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
  9 30  1  0
 10 11  2  0
 11 12  1  0
 11 31  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 29  2  0
 17 18  1  0
 17 22  1  0
 17 31  1  1
 18 19  1  0
 18 36  1  6
 19 20  1  0
 19 42  1  1
 20 21  1  0
 20 37  1  6
 21 22  1  0
 21 32  1  1
 23 24  1  0
 23 28  1  0
 23 40  1  1
 24 25  1  0
 24 33  1  6
 25 26  1  0
 26 27  1  0
 26 41  1  1
 27 28  1  0
 27 38  1  6
 28 39  1  1
 32 33  1  0
M  END
> <Synonyms>
Eriocitrin

> <Source_Id>
HMDB05811

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Eriocitrin

> <Canonical_Smiles>
O[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Cc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
13377

> <Molecular_Formula>
C27H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.174125

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   -1.4000    0.5110    0.0000 C   0  0
   -1.4000    1.3360    0.0000 C   0  0
   -2.1150    1.7490    0.0000 C   0  0
   -2.8290    1.3360    0.0000 C   0  0
   -2.8290    0.5110    0.0000 C   0  0
   -2.1150    0.0990    0.0000 O   0  0
   -0.6860    0.0990    0.0000 O   0  0
    0.0290    0.5110    0.0000 C   0  0
    0.7430    0.0990    0.0000 C   0  0
    0.7430   -0.7260    0.0000 O   0  0
    1.4580    0.5110    0.0000 C   0  0
    1.4580    1.3360    0.0000 O   0  0
    2.1720    0.0990    0.0000 C   0  0
    2.1720   -0.7260    0.0000 O   0  0
    2.8860    0.5110    0.0000 C   0  0
    3.6010    0.0990    0.0000 N   0  0
    4.3150    0.5110    0.0000 C   0  0
    4.3150    1.3360    0.0000 O   0  0
    5.0300    0.0990    0.0000 C   0  0
    2.8860    1.3360    0.0000 C   0  0
    3.6010    1.7490    0.0000 O   0  0
   -0.6860    1.7490    0.0000 O   0  0
   -2.1150    2.5740    0.0000 O   0  0
   -3.5440    1.7490    0.0000 O   0  0
   -3.5440    0.0990    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 25  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 20 21  2  0
M  END
> <Synonyms>
2-Acetamido-2-deoxy-6-O-a-L-fucopyranosyl-D-glucose

> <Source_Id>
HMDB05817

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Acetamido-2-deoxy-6-O-a-L-fucopyranosyl-D-glucose

> <Canonical_Smiles>
CC1OC(OCC(O)C(O)C(O)C(NC(=O)C)C=O)C(O)C(O)C1O

> <MMDid>
13378

> <Molecular_Formula>
C14H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.147849

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   23.9560   -9.4910    0.0000 C   0  0
   24.2360   -8.7150    0.0000 C   0  0  2  0  0  0
   23.7040   -8.0840    0.0000 C   0  0
   22.8920   -8.2290    0.0000 C   0  0  2  0  0  0
   22.6120   -9.0050    0.0000 C   0  0  2  0  0  0
   23.1440   -9.6360    0.0000 C   0  0
   22.3600   -7.5990    0.0000 C   0  0
   21.5480   -7.7440    0.0000 C   0  0
   21.2680   -8.5200    0.0000 C   0  0  2  0  0  0
   21.8000   -9.1500    0.0000 C   0  0  2  0  0  0
   20.4560   -8.6650    0.0000 C   0  0  1  0  0  0
   20.1760   -9.4410    0.0000 C   0  0  2  0  0  0
   20.7070  -10.0720    0.0000 C   0  0
   21.5200   -9.9260    0.0000 C   0  0  2  0  0  0
   19.8050   -8.1590    0.0000 C   0  0
   19.1220   -8.6220    0.0000 C   0  0
   19.3510   -9.4140    0.0000 C   0  0  2  0  0  0
   25.0480   -8.5700    0.0000 O   0  0
   19.8160  -10.1830    0.0000 C   0  0
   18.5900   -9.7330    0.0000 C   0  0  1  0  0  0
   22.3320   -9.7810    0.0000 C   0  0
   18.4860  -10.5510    0.0000 C   0  0
   17.7250  -10.8700    0.0000 O   0  0
   19.2300  -10.2300    0.0000 O   0  0
   17.9340   -9.2330    0.0000 O   0  0
   22.0510  -10.5570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
 10  5  1  1
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 14 26  1  1
 15 16  1  0
 16 17  1  0
 17 20  1  0
 17 24  1  6
 20 22  1  0
 20 25  1  1
 22 23  1  0
M  END
> <Synonyms>
Beta-Cortol

> <Source_Id>
HMDB05821

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Beta-Cortol

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)([C@H](O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
13379

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

 93 99  0  0  1  0            999 V2000
   19.0540  -10.9180    0.0000 O   0  0
   20.4830  -13.3930    0.0000 O   0  0
   19.7690   -8.8550    0.0000 O   0  0
   19.0540  -13.3930    0.0000 O   0  0
   17.6250  -10.0930    0.0000 O   0  0
   20.4830  -10.9180    0.0000 O   0  0
   19.0540   -7.6180    0.0000 O   0  0
   19.0540  -15.8680    0.0000 O   0  0
   17.6250  -15.0430    0.0000 O   0  0
   19.0540  -12.5680    0.0000 O   0  0
   18.3400  -11.3300    0.0000 O   0  0
   21.9120  -12.5680    0.0000 O   0  0
   20.4830  -15.8680    0.0000 O   0  0
   21.1980   -6.3800    0.0000 O   0  0
   16.9110  -13.8050    0.0000 O   0  0
   21.9120   -7.6180    0.0000 O   0  0
   21.1980   -9.6800    0.0000 O   0  0
   19.0540   -5.9680    0.0000 O   0  0
   20.4830   -8.4430    0.0000 O   0  0
   17.1400  -12.7260    0.0000 O   0  0
   16.1960  -10.9180    0.0000 O   0  0
   19.0540  -17.5180    0.0000 O   0  0
   22.6270  -11.3300    0.0000 O   0  0
   16.1960  -15.8680    0.0000 O   0  0
   16.1960  -12.5680    0.0000 O   0  0
   20.4830  -18.3430    0.0000 O   0  0
   18.1100  -13.2350    0.0000 O   0  0
   14.7680  -15.0430    0.0000 O   0  0
   21.9120  -17.5180    0.0000 O   0  0
   14.7680  -13.3930    0.0000 O   0  0
   19.7690   -4.7300    0.0000 O   0  0
   16.1960   -8.4430    0.0000 O   0  0
   21.1980  -13.8050    0.0000 O   0  0
   23.3410   -5.9680    0.0000 O   0  0
   24.0560   -7.2050    0.0000 O   0  0
   21.0920   -5.8820    0.0000 O   0  0
   24.0560   -8.8550    0.0000 O   0  0
   22.6270   -4.7300    0.0000 O   0  0
   17.6250   -8.4430    0.0000 N   0  0
   20.4830  -15.0430    0.0000 N   0  0
   19.0540  -10.0930    0.0000 C   0  0
   18.3400   -9.6800    0.0000 C   0  0
   18.3400   -8.8550    0.0000 C   0  0
   19.0540  -15.0430    0.0000 C   0  0
   19.7690  -14.6300    0.0000 C   0  0
   20.4830  -12.5680    0.0000 C   0  0
   18.3400  -14.6300    0.0000 C   0  0
   19.7690   -9.6800    0.0000 C   0  0
   19.7690  -13.8050    0.0000 C   0  0
   19.0540   -8.4430    0.0000 C   0  0
   19.7690  -12.1550    0.0000 C   0  0
   19.7690  -11.3300    0.0000 C   0  0
   18.3400  -13.8050    0.0000 C   0  0
   21.1980  -12.1550    0.0000 C   0  0
   21.1980  -11.3300    0.0000 C   0  0
   19.7690   -7.2050    0.0000 C   0  0
   17.6250  -10.9180    0.0000 C   0  0
   20.4830  -10.0930    0.0000 C   0  0
   19.7690  -16.2800    0.0000 C   0  0
   19.7690   -6.3800    0.0000 C   0  0
   20.4830   -7.6180    0.0000 C   0  0
   16.9110  -14.6300    0.0000 C   0  0
   17.6250  -13.3930    0.0000 C   0  0
   16.9110  -11.3300    0.0000 C   0  0
   19.7690  -17.1050    0.0000 C   0  0
   20.4830   -5.9680    0.0000 C   0  0
   21.9120  -10.9180    0.0000 C   0  0
   21.1980   -7.2050    0.0000 C   0  0
   16.1960  -15.0430    0.0000 C   0  0
   16.9110  -12.1550    0.0000 C   0  0
   20.4830  -17.5180    0.0000 C   0  0
   17.6250  -12.5680    0.0000 C   0  0
   18.3400  -12.1550    0.0000 C   0  0
   15.4820  -14.6300    0.0000 C   0  0
   21.1980  -17.1050    0.0000 C   0  0
   21.1980  -16.2800    0.0000 C   0  0
   15.4820  -13.8050    0.0000 C   0  0
   16.1960  -13.3930    0.0000 C   0  0
   16.9110   -8.8550    0.0000 C   0  0
   21.1980  -14.6300    0.0000 C   0  0
   20.4830   -5.1430    0.0000 C   0  0
   18.6760  -12.9090    0.0000 C   0  0
   21.9120  -15.8680    0.0000 C   0  0
   22.6270   -7.2050    0.0000 C   0  0
   15.7120  -12.7260    0.0000 C   0  0
   16.9110   -9.6800    0.0000 C   0  0
   21.9120  -15.0430    0.0000 C   0  0
   22.6270   -6.3800    0.0000 C   0  0
   23.3410   -7.6180    0.0000 C   0  0
   21.9120   -5.9680    0.0000 C   0  0
   23.3410   -8.4430    0.0000 C   0  0
   21.9120   -5.1430    0.0000 C   0  0
   22.6270  -16.2800    0.0000 O   0  0
  1 41  1  0
  1 52  1  0
  2 46  1  0
  2 49  1  0
  3 48  1  0
  3 50  1  0
  4 49  1  0
  4 53  1  0
  5 42  1  0
  5 57  1  0
  6 52  1  0
  6 55  1  0
  7 50  1  0
  7 56  1  0
  8 44  1  0
  8 59  1  0
  9 47  1  0
  9 62  1  0
 10 51  1  0
 11 57  1  0
 11 73  1  0
 12 54  1  0
 13 59  1  0
 13 76  1  0
 14 66  1  0
 14 68  1  0
 15 62  1  0
 15 78  1  0
 16 68  1  0
 16 84  1  0
 17 58  1  0
 18 60  1  0
 19 61  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 67  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 74  1  0
 29 75  1  0
 30 77  1  0
 31 81  1  0
 32 79  2  0
 33 80  2  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  2  0
 39 43  1  0
 39 79  1  0
 40 45  1  0
 40 80  1  0
 41 42  1  0
 41 48  1  0
 42 43  1  0
 43 50  1  0
 44 45  1  0
 44 47  1  0
 45 49  1  0
 46 51  1  0
 46 54  1  0
 47 53  1  0
 48 58  1  0
 51 52  1  0
 53 63  1  0
 54 55  1  0
 55 67  1  0
 56 60  1  0
 56 61  1  0
 57 64  1  0
 59 65  1  0
 60 66  1  0
 61 68  1  0
 62 69  1  0
 64 70  1  0
 65 71  1  0
 66 81  1  0
 69 74  1  0
 70 72  1  0
 71 75  1  0
 72 73  1  0
 73 82  1  0
 74 77  1  0
 75 76  1  0
 76 83  1  0
 77 78  1  0
 78 85  1  0
 79 86  1  0
 80 87  1  0
 83 93  1  0
 84 88  1  0
 84 89  1  0
 88 90  1  0
 89 91  1  0
 90 92  1  0
M  END
> <Synonyms>
Difucosyllacto-N-hexaose I
Difucosyl-para-N-hexaose

> <Source_Id>
HMDB05823
HMDB06616

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Difucosyllacto-N-hexaose I

> <Canonical_Smiles>
CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(OC5C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C5O)C(NC(=O)C)C4OC6OC(C)C(O)C(O)C6O)C3O)C(NC(=O)C)C2OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C1O

> <MMDid>
13380

> <Molecular_Formula>
C52H88N2O39

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.496433

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   16.7600   -8.1080    0.0000 O   0  0
   17.4740   -6.8710    0.0000 O   0  0
   15.3310   -8.9330    0.0000 O   0  0
   16.7600   -6.4580    0.0000 O   0  0
   13.9020   -8.1080    0.0000 O   0  0
   15.3310   -5.6330    0.0000 O   0  0
   13.9020   -6.4580    0.0000 O   0  0
   18.1890   -8.9330    0.0000 O   0  0
   19.6180   -8.1080    0.0000 O   0  0
   19.6180   -6.4580    0.0000 O   0  0
   18.9030   -5.2210    0.0000 O   0  0
   16.0450   -7.6960    0.0000 C   0  0
   15.3310   -8.1080    0.0000 C   0  0  1  0  0  0
   16.0450   -6.8710    0.0000 C   0  0  1  0  0  0
   14.6160   -7.6960    0.0000 C   0  0  1  0  0  0
   15.3310   -6.4580    0.0000 C   0  0  2  0  0  0
   14.6160   -6.8710    0.0000 C   0  0
   17.4740   -7.6960    0.0000 C   0  0  1  0  0  0
   18.1890   -8.1080    0.0000 C   0  0  1  0  0  0
   18.9030   -7.6960    0.0000 C   0  0  2  0  0  0
   18.9030   -6.8710    0.0000 C   0  0  2  0  0  0
   18.1890   -6.4580    0.0000 C   0  0  1  0  0  0
   18.1890   -5.6330    0.0000 C   0  0
  1 12  1  0
 18  1  1  1
  2 18  1  0
  2 22  1  0
 13  3  1  6
 14  4  1  1
 15  5  1  6
 16  6  1  6
  7 17  1  0
 19  8  1  1
 20  9  1  6
 21 10  1  6
 11 23  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
M  END
> <Synonyms>
Galactinol

> <Source_Id>
HMDB05826

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactinol

> <Canonical_Smiles>
OC[C@H]1O[C@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
13381

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   32.8580   -6.2610    0.0000 C   0  0
   33.1380   -5.4850    0.0000 C   0  0  1  0  0  0
   32.6060   -4.8540    0.0000 C   0  0
   31.7940   -4.9990    0.0000 C   0  0  1  0  0  0
   31.5140   -5.7750    0.0000 C   0  0  2  0  0  0
   32.0460   -6.4060    0.0000 C   0  0
   31.2620   -4.3690    0.0000 C   0  0
   30.4500   -4.5140    0.0000 C   0  0
   30.1700   -5.2900    0.0000 C   0  0  2  0  0  0
   30.7020   -5.9210    0.0000 C   0  0  2  0  0  0
   29.3580   -5.4350    0.0000 C   0  0  1  0  0  0
   29.0780   -6.2110    0.0000 C   0  0  2  0  0  0
   29.6090   -6.8420    0.0000 C   0  0
   30.4220   -6.6960    0.0000 C   0  0
   28.7070   -4.9290    0.0000 C   0  0
   28.0240   -5.3920    0.0000 C   0  0
   28.2530   -6.1840    0.0000 C   0  0
   33.9500   -5.3400    0.0000 O   0  0
   28.7180   -6.9530    0.0000 C   0  0
   31.2340   -6.5510    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  0
 12 17  1  6
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Synonyms>
5a-Androstan-3b-ol

> <Source_Id>
HMDB05830

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Androstan-3b-ol

> <Canonical_Smiles>
C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC2

> <MMDid>
13382

> <Molecular_Formula>
C19H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.245315

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    1.2150   -0.4020    0.0000 C   0  0
    1.4950   -1.1780    0.0000 C   0  0
    2.3070   -1.3230    0.0000 C   0  0
    1.7460    0.2290    0.0000 C   0  0
    2.5590    0.0840    0.0000 C   0  0
    3.0900    0.7140    0.0000 C   0  0  1  0  0  0
    3.9020    0.5690    0.0000 C   0  0
    4.1830   -0.2070    0.0000 C   0  0  1  0  0  0
    4.9950   -0.3520    0.0000 C   0  0  2  0  0  0
    5.6460    0.1540    0.0000 C   0  0
    6.3290   -0.3090    0.0000 C   0  0
    6.1000   -1.1010    0.0000 C   0  0  1  0  0  0
    5.2750   -1.1280    0.0000 C   0  0  2  0  0  0
    5.6350   -1.8700    0.0000 C   0  0
    4.7430   -1.7590    0.0000 C   0  0
    3.9310   -1.6140    0.0000 C   0  0
    3.6510   -0.8380    0.0000 C   0  0  2  0  0  0
    2.8390   -0.6920    0.0000 C   0  0  1  0  0  0
    3.1190   -1.4680    0.0000 C   0  0
    0.4020   -0.2570    0.0000 O   0  0
    6.8610   -1.4200    0.0000 O   0  0
    6.2210   -1.9170    0.0000 C   0  0
    2.8100    1.4900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1 20  2  0
  2  3  2  0
 18  3  1  1
  4  5  2  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6 23  1  6
  8  7  1  1
  8  9  1  0
  8 17  1  0
  9 10  1  6
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  6
 12 22  1  1
 13 14  1  6
 13 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
M  END
> <Synonyms>
6b-Hydroxymethandienone

> <Source_Id>
HMDB05832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6b-Hydroxymethandienone

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13383

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   18.3480   -5.6060    0.0000 O   0  0
   16.9190   -4.7810    0.0000 C   0  0
   17.6340   -4.3690    0.0000 C   0  0
   16.2040   -4.3690    0.0000 C   0  0
   16.9190   -5.6060    0.0000 C   0  0
   18.3480   -4.7810    0.0000 C   0  0
   19.0620   -4.3690    0.0000 C   0  0
   19.7770   -4.7810    0.0000 C   0  0
  1  6  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
Ethyl isobutyl ketone

> <Source_Id>
HMDB05841

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethyl isobutyl ketone

> <Canonical_Smiles>
CCC(=O)CC(C)C

> <MMDid>
13384

> <Molecular_Formula>
C7H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.104465

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   19.2180   -3.2040    0.0000 O   0  0
   17.7900   -4.0280    0.0000 C   0  0
   17.0750   -4.4410    0.0000 C   0  0
   18.5040   -4.4410    0.0000 C   0  0
   16.3600   -4.0280    0.0000 C   0  0
   19.2180   -4.0280    0.0000 C   0  0
   19.9330   -4.4410    0.0000 C   0  0
  1  6  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
2-Oxohexane

> <Source_Id>
HMDB05842

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Oxohexane

> <Canonical_Smiles>
CCCCC(=O)C

> <MMDid>
13385

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
   16.6170   -2.7220    0.0000 S   0  0
   16.9960   -3.0640    0.0000 N   0  0
   17.7110   -3.4760    0.0000 C   0  0
   18.4250   -3.0640    0.0000 C   0  0
   19.1400   -3.4760    0.0000 C   0  0
   16.2820   -3.4760    0.0000 C   0  0
  1  6  2  0
  2  3  1  0
  2  6  2  0
  3  4  1  0
  4  5  2  0
M  END
> <Synonyms>
Allyl isothiocyanate
Allyl isothiocyanate (USP)

> <Source_Id>
HMDB05843
D02818

> <Source>
HMDB
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Allyl isothiocyanate

> <Canonical_Smiles>
C=CCN=C=S

> <MMDid>
13386

> <Molecular_Formula>
C4H5NS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.01427

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   17.1370   -8.2420    0.0000 O   0  0
   16.8330  -11.1300    0.0000 O   0  0
   19.4910   -6.9090    0.0000 O   0  0
   20.3290   -9.4400    0.0000 O   0  0
   21.7270   -9.7370    0.0000 O   0  0
   18.0620   -9.3840    0.0000 C   0  0  2  0  0  0
   17.9760  -10.2050    0.0000 C   0  0  1  0  0  0
   17.3080   -9.0490    0.0000 C   0  0  1  0  0  0
   16.7560   -9.6620    0.0000 C   0  0
   17.1690  -10.3760    0.0000 C   0  0
   18.5890  -10.7570    0.0000 C   0  0
   18.7760   -8.9720    0.0000 C   0  0
   18.7760   -8.1470    0.0000 C   0  0
   18.4170  -11.5640    0.0000 C   0  0
   19.4910   -7.7340    0.0000 C   0  0  2  0  0  0
   20.2050   -8.1470    0.0000 C   0  0
   20.9200   -7.7340    0.0000 C   0  0
   19.0300  -12.1160    0.0000 C   0  0
   21.6340   -8.1470    0.0000 C   0  0
   19.8150  -11.8610    0.0000 C   0  0
   22.3490   -7.7340    0.0000 C   0  0
   19.9860  -11.0540    0.0000 C   0  0
   20.7710  -10.7990    0.0000 C   0  0
   23.0630   -8.1470    0.0000 C   0  0
   20.9420   -9.9920    0.0000 C   0  0
  8  1  1  1
  2 10  2  0
 15  3  1  1
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 12  1  6
  7 10  1  0
  7 11  1  6
  8  9  1  0
  9 10  1  0
 11 14  1  0
 12 13  2  0
 13 15  1  0
 14 18  2  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
M  END
> <Synonyms>
8-isoprostaglandin E2
LMFA03110003

> <Source_Id>
HMDB05844
LMFA03110003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-isoprostaglandin E2

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
13387

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   17.6320   -5.1330    0.0000 O   0  0
   16.9170   -3.8950    0.0000 C   0  0
   17.6320   -4.3080    0.0000 C   0  0
   18.3460   -3.8950    0.0000 C   0  0
   16.9170   -3.0700    0.0000 C   0  0
   16.2030   -4.3080    0.0000 C   0  0
   19.0610   -4.3080    0.0000 C   0  0
  1  3  2  0
  2  3  1  0
  2  5  1  0
  2  6  1  0
  3  4  1  0
  4  7  1  0
M  END
> <Synonyms>
Ethyl isopropyl ketone

> <Source_Id>
HMDB05846

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethyl isopropyl ketone

> <Canonical_Smiles>
CCC(=O)C(C)C

> <MMDid>
13388

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   17.7600   -8.6940    0.0000 C   0  0
   18.0400   -7.9180    0.0000 C   0  0  1  0  0  0
   17.5080   -7.2870    0.0000 C   0  0
   16.6960   -7.4320    0.0000 C   0  0
   16.4160   -8.2080    0.0000 C   0  0  2  0  0  0
   16.9480   -8.8390    0.0000 C   0  0
   16.1640   -6.8020    0.0000 C   0  0
   15.3520   -6.9470    0.0000 C   0  0  2  0  0  0
   15.0720   -7.7230    0.0000 C   0  0  2  0  0  0
   15.6040   -8.3540    0.0000 C   0  0  2  0  0  0
   14.2600   -7.8680    0.0000 C   0  0  1  0  0  0
   13.9800   -8.6440    0.0000 C   0  0  2  0  0  0
   14.5120   -9.2750    0.0000 C   0  0
   15.3240   -9.1300    0.0000 C   0  0
   13.6090   -7.3620    0.0000 C   0  0
   12.9260   -7.8250    0.0000 C   0  0
   13.1550   -8.6170    0.0000 C   0  0  2  0  0  0
   18.8520   -7.7730    0.0000 O   0  0
   13.6200   -9.3860    0.0000 C   0  0
   12.6490   -9.2690    0.0000 O   0  0
   16.1360   -8.9840    0.0000 C   0  0
   14.8210   -6.3160    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  8 22  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  1
M  END
> <Synonyms>
4-Androstenediol

> <Source_Id>
HMDB05849

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Androstenediol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
13389

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   16.3950   -7.1560    0.0000 O   0  0
   18.4890   -7.5690    0.0000 O   0  0
   17.4340   -9.0210    0.0000 O   0  0
   15.8140   -9.2870    0.0000 O   0  0
   18.9330   -3.8000    0.0000 O   0  0
   17.4340   -6.1170    0.0000 N   0  0
   18.9330   -6.2740    0.0000 N   0  0
   17.4340   -4.7820    0.0000 N   0  0
   19.6480   -5.0370    0.0000 N   0  0
   20.3620   -6.2740    0.0000 N   0  0
   17.1790   -6.9020    0.0000 C   0  0  1  0  0  0
   17.6640   -7.5690    0.0000 C   0  0  1  0  0  0
   17.1790   -8.2360    0.0000 C   0  0  1  0  0  0
   16.3950   -7.9820    0.0000 C   0  0  1  0  0  0
   15.7270   -8.4660    0.0000 C   0  0
   18.2190   -5.8620    0.0000 C   0  0
   16.9490   -5.4500    0.0000 C   0  0
   18.2190   -5.0370    0.0000 C   0  0
   18.9330   -4.6240    0.0000 C   0  0
   19.6480   -5.8620    0.0000 C   0  0
   21.0770   -5.8620    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
 12  2  1  6
 13  3  1  6
  4 15  1  0
  5 19  2  0
 11  6  1  1
  6 16  1  0
  6 17  1  0
  7 16  1  0
  7 20  1  0
  8 17  2  0
  8 18  1  0
  9 19  1  0
  9 20  2  0
 10 20  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 16 18  2  0
 18 19  1  0
M  END
> <Synonyms>
2-Methylguanosine

> <Source_Id>
HMDB05862

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methylguanosine

> <Canonical_Smiles>
CNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1

> <MMDid>
13390

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   19.1070   -9.3900    0.0000 C   0  0
   19.3870   -8.6140    0.0000 C   0  0  2  0  0  0
   18.8550   -7.9830    0.0000 C   0  0
   18.0430   -8.1280    0.0000 C   0  0  2  0  0  0
   17.7630   -8.9040    0.0000 C   0  0  2  0  0  0
   18.2940   -9.5350    0.0000 C   0  0
   17.5110   -7.4980    0.0000 C   0  0
   16.6990   -7.6430    0.0000 C   0  0
   16.4190   -8.4190    0.0000 C   0  0  2  0  0  0
   16.9500   -9.0490    0.0000 C   0  0  2  0  0  0
   15.6070   -8.5640    0.0000 C   0  0  1  0  0  0
   15.3260   -9.3400    0.0000 C   0  0  2  0  0  0
   15.8580   -9.9700    0.0000 C   0  0
   16.6700   -9.8250    0.0000 C   0  0
   14.9550   -8.0570    0.0000 C   0  0
   14.2720   -8.5200    0.0000 C   0  0
   14.5020   -9.3130    0.0000 C   0  0
   20.1990   -8.4680    0.0000 O   0  0
   14.9660  -10.0820    0.0000 C   0  0
   13.9950   -9.9640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  2  0
M  END
> <Synonyms>
19-Noretiocholanolone

> <Source_Id>
HMDB05886

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
19-Noretiocholanolone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]4CC[C@@H](O)C[C@H]4CC[C@H]3[C@@H]1CCC2=O

> <MMDid>
13391

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   18.2040   -8.4260    0.0000 O   0  0
   16.6390   -9.8780    0.0000 O   0  0
   16.0840   -8.1710    0.0000 O   0  0
   16.8220   -6.7030    0.0000 O   0  0
   17.2780  -10.7180    0.0000 O   0  0
   21.0450  -11.0400    0.0000 O   0  0
   18.4340   -9.8780    0.0000 N   0  0
   18.5830  -11.2990    0.0000 N   0  0
   19.8890  -11.8800    0.0000 N   0  0
   17.1240   -9.2100    0.0000 C   0  0  2  0  0  0
   16.8690   -8.4260    0.0000 C   0  0  1  0  0  0
   17.9490   -9.2100    0.0000 C   0  0  1  0  0  0
   17.5360   -7.9410    0.0000 C   0  0  1  0  0  0
   17.5360   -7.1160    0.0000 C   0  0
   19.2540   -9.7920    0.0000 C   0  0
   18.0980  -10.6320    0.0000 C   0  0
   19.7390  -10.4590    0.0000 C   0  0
   19.4040  -11.2130    0.0000 C   0  0
   20.7090  -11.7940    0.0000 C   0  0
   21.1940  -12.4610    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 10  2  1  6
 11  3  1  6
  4 14  1  0
  5 16  2  0
  6 19  2  0
 12  7  1  1
  7 15  1  0
  7 16  1  0
  8 16  1  0
  8 18  2  0
  9 18  1  0
  9 19  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  1
 15 17  2  0
 17 18  1  0
 19 20  1  0
M  END
> <Synonyms>
N4-Acetylcytidine

> <Source_Id>
HMDB05923

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N4-Acetylcytidine

> <Canonical_Smiles>
CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
13392

> <Molecular_Formula>
C11H15N3O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.096087

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
   24.0710   -5.0110    0.0000 C   0  0
   24.3520   -4.2350    0.0000 C   0  0  2  0  0  0
   23.8200   -3.6040    0.0000 C   0  0
   23.0080   -3.7490    0.0000 C   0  0  1  0  0  0
   22.7270   -4.5250    0.0000 C   0  0  2  0  0  0
   23.2590   -5.1560    0.0000 C   0  0
   22.4760   -3.1190    0.0000 C   0  0
   21.6640   -3.2640    0.0000 C   0  0
   21.3830   -4.0400    0.0000 C   0  0  2  0  0  0
   21.9150   -4.6710    0.0000 C   0  0  2  0  0  0
   20.5710   -4.1850    0.0000 C   0  0  1  0  0  0
   20.2910   -4.9610    0.0000 C   0  0  2  0  0  0
   20.8230   -5.5920    0.0000 C   0  0
   21.6350   -5.4460    0.0000 C   0  0
   19.9200   -3.6790    0.0000 C   0  0
   19.2370   -4.1420    0.0000 C   0  0
   19.4660   -4.9340    0.0000 C   0  0
   25.1640   -4.0900    0.0000 O   0  0
   19.9310   -5.7030    0.0000 C   0  0
   22.4470   -5.3010    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  6
  5 10  1  0
  5 20  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  0
 12 17  1  6
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Synonyms>
Androstenol
LMST02020008

> <Source_Id>
HMDB05935
LMST02020008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Androstenol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2

> <MMDid>
13393

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    8.3630   -4.5500    0.0000 C   0  0
   11.5390   -5.5980    0.0000 C   0  0
    9.0230   -5.1960    0.0000 C   0  0
   11.5680   -7.7810    0.0000 C   0  0
   10.7560   -7.6360    0.0000 C   0  0
    8.3290   -6.7580    0.0000 C   0  0
    9.0120   -7.2210    0.0000 C   0  0
   13.1630   -5.8890    0.0000 C   0  0
   10.7270   -5.4530    0.0000 C   0  0
   12.3510   -5.7440    0.0000 C   0  0
    9.9150   -5.3080    0.0000 C   0  0
   12.9120   -7.2950    0.0000 C   0  0
    8.0520   -5.3140    0.0000 C   0  0
   12.1000   -7.1500    0.0000 C   0  0
   13.4440   -6.6650    0.0000 C   0  0
   10.4750   -6.8600    0.0000 C   0  0
    8.5580   -5.9660    0.0000 C   0  0
    9.6630   -6.7150    0.0000 C   0  0
   11.0070   -6.2290    0.0000 C   0  0
   11.8190   -6.3740    0.0000 C   0  0
    9.3830   -5.9390    0.0000 C   0  0
  1 13  1  0
  2 20  1  0
  3 21  1  0
  4  5  1  0
  4 14  1  0
  5 16  1  0
  6  7  1  0
  6 17  1  0
  7 18  1  0
  8 10  1  0
  8 15  1  0
  9 11  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 14  1  0
 12 15  1  0
 13 17  1  0
 14 20  1  0
 16 18  1  0
 16 19  1  0
 17 21  1  0
 18 21  1  0
 19 20  1  0
M  END
> <Synonyms>
5b-Pregnanediol

> <Source_Id>
HMDB05943

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5b-Pregnanediol

> <Canonical_Smiles>
CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C

> <MMDid>
13394

> <Molecular_Formula>
C21H36

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.2817

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   18.9360   -2.0900    0.0000 O   0  0
   17.5070   -2.0900    0.0000 O   0  0
   17.5070   -3.7400    0.0000 N   0  0
   18.9360   -3.7400    0.0000 C   0  0
   18.2210   -3.3280    0.0000 C   0  0  2  0  0  0
   18.9360   -4.5650    0.0000 C   0  0
   18.2210   -4.9780    0.0000 C   0  0
   17.5070   -4.5650    0.0000 C   0  0
   18.2210   -2.5030    0.0000 C   0  0
  1  9  1  0
  2  9  2  0
  3  5  1  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  5  9  1  1
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
D-Pipecolic acid

> <Source_Id>
HMDB05960

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Pipecolic acid

> <Canonical_Smiles>
OC(=O)[C@H]1CCCCN1

> <MMDid>
13395

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
   24.0710   -5.0090    0.0000 C   0  0
   24.3510   -4.2330    0.0000 C   0  0  2  0  0  0
   23.8200   -3.6020    0.0000 C   0  0
   23.0070   -3.7480    0.0000 C   0  0
   22.7270   -4.5230    0.0000 C   0  0  2  0  0  0
   23.2590   -5.1540    0.0000 C   0  0
   22.4760   -3.1170    0.0000 C   0  0
   21.6630   -3.2620    0.0000 C   0  0
   21.3830   -4.0380    0.0000 C   0  0  2  0  0  0
   21.9150   -4.6690    0.0000 C   0  0  2  0  0  0
   20.5710   -4.1830    0.0000 C   0  0  1  0  0  0
   20.2910   -4.9590    0.0000 C   0  0  2  0  0  0
   20.8220   -5.5900    0.0000 C   0  0
   21.6350   -5.4440    0.0000 C   0  0
   19.9200   -3.6770    0.0000 C   0  0
   19.2370   -4.1400    0.0000 C   0  0
   19.4660   -4.9320    0.0000 C   0  0
   25.1630   -4.0880    0.0000 O   0  0
   19.9310   -5.7010    0.0000 C   0  0
   18.9600   -5.5840    0.0000 O   0  0
   22.4470   -5.2990    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  6
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  2  0
M  END
> <Synonyms>
Dehydroandrosterone

> <Source_Id>
HMDB05962

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dehydroandrosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <MMDid>
13396

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   15.1480   -2.7300    0.0000 O   0  0
   18.0060   -2.7300    0.0000 C   0  0
   17.2920   -3.1420    0.0000 C   0  0
   18.7210   -3.1420    0.0000 C   0  0
   16.5770   -2.7300    0.0000 C   0  0
   19.4350   -2.7300    0.0000 C   0  0
   15.8630   -3.1420    0.0000 C   0  0
  1  7  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Synonyms>
Hexanal
LMFA06000109

> <Source_Id>
HMDB05994
LMFA06000109

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hexanal

> <Canonical_Smiles>
CCCCCC=O

> <MMDid>
13397

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
   15.2360   -4.2050    0.0000 C   0  0
   12.7660   -4.8310    0.0000 C   0  0
   16.0670   -5.6980    0.0000 C   0  0
   15.4280   -6.2210    0.0000 C   0  0
   13.5620   -4.6140    0.0000 C   0  0
   14.3580   -4.3960    0.0000 C   0  0
   11.5510   -6.6440    0.0000 C   0  0
   11.9700   -5.0480    0.0000 C   0  0
   10.4800   -4.8190    0.0000 C   0  0
   15.7680   -4.9300    0.0000 C   0  0  2  0  0  0
   11.1740   -5.2650    0.0000 C   0  0
   14.7340   -5.7750    0.0000 C   0  0  1  0  0  0
   13.3520   -5.4110    0.0000 C   0  0  1  0  0  0
   12.3470   -6.4270    0.0000 C   0  0  2  0  0  0
   10.9650   -6.0630    0.0000 C   0  0
   13.9380   -5.9920    0.0000 C   0  0  1  0  0  0
   12.9330   -7.0070    0.0000 C   0  0
   13.7290   -6.7900    0.0000 C   0  0
   14.9440   -4.9770    0.0000 C   0  0  1  0  0  0
   12.5560   -5.6290    0.0000 C   0  0  1  0  0  0
    9.8420   -5.3420    0.0000 N   0  0
   10.1410   -6.1100    0.0000 N   0  0
   16.4970   -4.5440    0.0000 C   0  0
   15.8160   -4.1060    0.0000 O   0  0
   10.4330   -3.9960    0.0000 O   0  0
 19  1  1  1
 20  2  1  1
  3  4  1  0
  3 10  1  0
 12  4  1  1
  5  6  1  0
 13  5  1  1
 19  6  1  6
 14  7  1  1
  7 15  1  0
  8 11  1  0
 20  8  1  6
  9 11  1  0
  9 21  1  0
  9 25  2  0
 10 19  1  0
 10 23  1  6
 10 24  1  1
 11 15  2  0
 12 16  1  0
 12 19  1  0
 13 16  1  0
 13 20  1  0
 14 17  1  0
 14 20  1  0
 15 22  1  0
 16 18  1  6
 17 18  1  0
 21 22  1  0
M  END
> <Synonyms>
3'-Hydroxystanozolol

> <Source_Id>
HMDB06001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3'-Hydroxystanozolol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@]12C)C(=O)NN5

> <MMDid>
13398

> <Molecular_Formula>
C21H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.246378

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    9.2600   -4.6260    0.0000 C   0  0
   11.4390   -5.4410    0.0000 C   0  0
    8.9230   -5.0390    0.0000 C   0  0
    8.5180   -4.9860    0.0000 C   0  0
   11.4680   -7.6240    0.0000 C   0  0
   10.6560   -7.4790    0.0000 C   0  0
   13.0630   -5.7320    0.0000 C   0  0
   10.6270   -5.2960    0.0000 C   0  0
    8.9120   -7.0640    0.0000 C   0  0
   12.2510   -5.5870    0.0000 C   0  0
    9.8150   -5.1510    0.0000 C   0  0
    8.2290   -6.6010    0.0000 C   0  0
   12.8120   -7.1380    0.0000 C   0  0
   11.9990   -6.9930    0.0000 C   0  0
   13.3430   -6.5080    0.0000 C   0  0
   10.3750   -6.7030    0.0000 C   0  0  2  0  0  0
   10.9070   -6.0720    0.0000 C   0  0  1  0  0  0
    9.5630   -6.5580    0.0000 C   0  0  1  0  0  0
   11.7190   -6.2170    0.0000 C   0  0  2  0  0  0
    9.2830   -5.7820    0.0000 C   0  0  2  0  0  0
    8.4580   -5.8080    0.0000 C   0  0  2  0  0  0
   14.1560   -6.6530    0.0000 O   0  0
    7.6460   -5.6630    0.0000 O   0  0
  1  4  1  0
 19  2  1  6
 20  3  1  6
 21  4  1  1
  5  6  1  0
  5 14  1  0
 16  6  1  1
  7 10  1  0
  7 15  1  0
  8 11  1  0
 17  8  1  6
  9 12  1  0
 18  9  1  6
 19 10  1  1
 20 11  1  1
 12 21  1  0
 13 14  2  0
 13 15  1  0
 14 19  1  0
 15 22  2  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 23  1  6
M  END
> <Synonyms>
Ethyltestosterone

> <Source_Id>
HMDB06002

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethyltestosterone

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13399

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
   12.9140  -10.4490    0.0000 C   0  0
   12.0730   -8.1210    0.0000 C   0  0
    9.5570   -7.7190    0.0000 C   0  0
    9.1520   -7.6660    0.0000 C   0  0
   12.1020  -10.3040    0.0000 C   0  0
   11.2900  -10.1590    0.0000 C   0  0
   13.6970   -8.4120    0.0000 C   0  0
   11.2610   -7.9760    0.0000 C   0  0
    9.5460   -9.7440    0.0000 C   0  0
   12.8850   -8.2670    0.0000 C   0  0
   10.4490   -7.8310    0.0000 C   0  0
    8.8630   -9.2810    0.0000 C   0  0
   13.4460   -9.8190    0.0000 C   0  0
   12.6340   -9.6730    0.0000 C   0  0  1  0  0  0
   13.9780   -9.1880    0.0000 C   0  0  2  0  0  0
   11.0100   -9.3830    0.0000 C   0  0  2  0  0  0
   11.5410   -8.7520    0.0000 C   0  0  1  0  0  0
   10.1970   -9.2380    0.0000 C   0  0  1  0  0  0
   12.3530   -8.8970    0.0000 C   0  0  2  0  0  0
    9.9170   -8.4620    0.0000 C   0  0  2  0  0  0
    9.0920   -8.4890    0.0000 C   0  0  1  0  0  0
   14.7900   -9.3330    0.0000 O   0  0
    8.2800   -8.3430    0.0000 O   0  0
 14  1  1  6
 19  2  1  6
 20  3  1  6
 21  4  1  6
  5  6  1  0
 14  5  1  1
 16  6  1  1
  7 10  2  0
  7 15  1  0
  8 11  1  0
 17  8  1  6
  9 12  1  0
 18  9  1  6
 19 10  1  1
 20 11  1  1
 12 21  1  0
 13 14  1  0
 13 15  1  0
 14 19  1  0
 15 22  1  1
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 23  1  1
M  END
> <Synonyms>
Epimetendiol

> <Source_Id>
HMDB06012

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Epimetendiol

> <Canonical_Smiles>
C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@]4(C)C[C@H](O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13400

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    6.9170  -11.2610    0.0000 C   0  0
    8.2320   -8.5920    0.0000 C   0  0
    5.7160   -8.1900    0.0000 C   0  0
    5.3110   -8.1370    0.0000 C   0  0
    9.8560   -8.8830    0.0000 C   0  0
    7.4200   -8.4470    0.0000 C   0  0
    5.7050  -10.2150    0.0000 C   0  0
    9.0440   -8.7380    0.0000 C   0  0
    6.6080   -8.3020    0.0000 C   0  0
    5.0220   -9.7520    0.0000 C   0  0
    8.2610  -10.7750    0.0000 C   0  0
    9.6050  -10.2900    0.0000 C   0  0
    7.4490  -10.6300    0.0000 C   0  0  2  0  0  0
    8.7930  -10.1440    0.0000 C   0  0  2  0  0  0
   10.1370   -9.6590    0.0000 C   0  0  2  0  0  0
    7.7000   -9.2230    0.0000 C   0  0  1  0  0  0
    6.3560   -9.7090    0.0000 C   0  0  1  0  0  0
    7.1680   -9.8540    0.0000 C   0  0  2  0  0  0
    8.5120   -9.3680    0.0000 C   0  0  2  0  0  0
    6.0760   -8.9330    0.0000 C   0  0  2  0  0  0
    5.2510   -8.9600    0.0000 C   0  0  2  0  0  0
   10.9490   -9.8040    0.0000 O   0  0
    4.4390   -8.8140    0.0000 O   0  0
 13  1  1  1
 19  2  1  6
 20  3  1  6
 21  4  1  1
  5  8  1  0
  5 15  1  0
  6  9  1  0
 16  6  1  6
  7 10  1  0
 17  7  1  6
 19  8  1  1
 20  9  1  1
 10 21  1  0
 11 13  1  0
 11 14  1  0
 14 12  1  1
 12 15  1  0
 18 13  1  1
 14 19  1  0
 15 22  1  1
 16 18  1  0
 16 19  1  0
 17 18  1  0
 17 20  1  0
 20 21  1  0
 21 23  1  6
M  END
> <Synonyms>
7a,17-dimethyl-5b-Androstane-3a,17b-diol

> <Source_Id>
HMDB06013

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a,17-dimethyl-5b-Androstane-3a,17b-diol

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@H]13

> <MMDid>
13401

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   13.6730   -5.9290    0.0000 O   0  0
   14.7120   -7.7940    0.0000 O   0  0
   15.7670   -6.3420    0.0000 O   0  0
   13.0920   -8.0600    0.0000 O   0  0
   14.7120   -4.8900    0.0000 N   0  0
   14.7120   -3.5550    0.0000 N   0  0
   16.2120   -5.0470    0.0000 N   0  0
   16.9260   -3.8100    0.0000 N   0  0
   16.2120   -2.5720    0.0000 N   0  0
   14.4580   -7.0090    0.0000 C   0  0  1  0  0  0
   14.9420   -6.3420    0.0000 C   0  0  2  0  0  0
   14.4580   -5.6740    0.0000 C   0  0  1  0  0  0
   13.6730   -6.7540    0.0000 C   0  0  1  0  0  0
   13.0050   -7.2390    0.0000 C   0  0
   15.4970   -4.6350    0.0000 C   0  0
   14.2280   -4.2220    0.0000 C   0  0
   15.4970   -3.8100    0.0000 C   0  0
   14.1600   -8.4070    0.0000 C   0  0
   16.2120   -3.3970    0.0000 C   0  0
   16.9260   -4.6350    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 10  2  1  6
  2 18  1  0
 11  3  1  6
  4 14  1  0
 12  5  1  1
  5 15  1  0
  5 16  1  0
  6 16  2  0
  6 17  1  0
  7 15  2  0
  7 20  1  0
  8 19  1  0
  8 20  2  0
  9 19  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  1
 15 17  1  0
 17 19  2  0
M  END
> <Synonyms>
3'-O-Methyladenosine

> <Source_Id>
HMDB06023

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3'-O-Methyladenosine

> <Canonical_Smiles>
CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
13402

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
   22.7960   -2.8970    0.0000 O   0  0
   16.2860   -3.8860    0.0000 O   0  0
   21.1590   -3.0150    0.0000 C   0  0  1  0  0  0
   20.8790   -3.7910    0.0000 C   0  0  2  0  0  0
   20.0670   -3.9360    0.0000 C   0  0  1  0  0  0
   21.9840   -3.0420    0.0000 C   0  0  2  0  0  0
   19.5350   -3.3060    0.0000 C   0  0  2  0  0  0
   20.6270   -2.3840    0.0000 C   0  0
   21.5300   -4.2970    0.0000 C   0  0
   19.8150   -2.5300    0.0000 C   0  0
   22.2130   -3.8340    0.0000 C   0  0
   18.7230   -3.4510    0.0000 C   0  0  2  0  0  0
   21.5190   -2.2730    0.0000 C   0  0
   19.7860   -4.7120    0.0000 C   0  0
   21.9240   -2.2190    0.0000 C   0  0
   18.9740   -4.8570    0.0000 C   0  0
   18.4420   -4.2270    0.0000 C   0  0
   18.1910   -2.8200    0.0000 C   0  0
   21.0560   -1.5900    0.0000 C   0  0
   22.6070   -1.7560    0.0000 C   0  0
   17.3790   -2.9650    0.0000 C   0  0
   17.6300   -4.3720    0.0000 C   0  0
   17.0980   -3.7410    0.0000 C   0  0
  6  1  1  1
  2 23  2  0
  3  4  1  0
  3  6  1  0
  3  8  1  6
  3 13  1  1
  4  5  1  0
  4  9  1  1
  5  7  1  0
  5 14  1  6
  6 11  1  0
  6 15  1  6
  7 10  1  1
  7 12  1  0
  8 10  1  0
  9 11  1  0
 12 17  1  0
 12 18  1  6
 13 19  1  0
 14 16  1  0
 15 20  1  0
 16 17  1  0
 17 22  2  0
 18 21  1  0
 21 23  1  0
 22 23  1  0
M  END
> <Synonyms>
Norbolethone

> <Source_Id>
HMDB06026

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Norbolethone

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12CC

> <MMDid>
13403

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   18.9370   -3.9860    0.0000 O   0  0
   20.3660   -3.9860    0.0000 O   0  0
   16.7940   -5.2240    0.0000 O   0  0
   21.0810   -4.3990    0.0000 O   0  0
   20.3660   -5.6360    0.0000 N   0  0
   17.5080   -6.4610    0.0000 N   0  0
   19.6520   -5.2240    0.0000 C   0  0
   18.9370   -5.6360    0.0000 C   0  0
   18.2230   -5.2240    0.0000 C   0  0
   19.6520   -4.3990    0.0000 C   0  0
   17.5080   -5.6360    0.0000 C   0  0
   21.0810   -5.2240    0.0000 C   0  0
   21.7950   -5.6360    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 11  2  0
  4 12  2  0
  5  7  1  0
  5 12  1  0
  6 11  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  9 11  1  0
 12 13  1  0
M  END
> <Synonyms>
N-Acetylglutamine
N-Acetyl-L-Glutamine

> <Source_Id>
HMDB06029
DB04167

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
N-Acetylglutamine

> <Canonical_Smiles>
CC(=O)NC(CCC(=O)N)C(=O)O

> <MMDid>
13404

> <Molecular_Formula>
C7H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.079708

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   17.2610   -5.0030    0.0000 P   0  0
   18.6430   -7.5500    0.0000 O   0  0
   17.0780   -9.0020    0.0000 O   0  0
   16.5240   -7.2950    0.0000 O   0  0
   17.2610   -5.8280    0.0000 O   0  0
   16.4360   -5.0030    0.0000 O   0  0
   17.2610   -4.1780    0.0000 O   0  0
   18.0860   -5.0030    0.0000 O   0  0
   21.1790   -8.6830    0.0000 O   0  0
   22.1350   -9.7450    0.0000 O   0  0
   18.8730   -9.0020    0.0000 N   0  0
   19.2850  -10.2720    0.0000 N   0  0
   17.5630   -8.3350    0.0000 C   0  0  2  0  0  0
   17.3080   -7.5500    0.0000 C   0  0  1  0  0  0
   18.3880   -8.3350    0.0000 C   0  0
   17.9760   -7.0660    0.0000 C   0  0  1  0  0  0
   17.9760   -6.2400    0.0000 C   0  0
   19.6980   -9.0020    0.0000 C   0  0
   18.6180   -9.7870    0.0000 C   0  0
   19.9530   -9.7870    0.0000 C   0  0
   20.7380  -10.0420    0.0000 C   0  0
   21.3510   -9.4900    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  2 15  1  0
  2 16  1  0
 13  3  1  6
 14  4  1  6
  5 17  1  0
  9 22  1  0
 10 22  2  0
 11 15  1  0
 11 18  1  0
 11 19  1  0
 12 19  2  0
 12 20  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  1
 18 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
Imidazoleacetic acid ribotide

> <Source_Id>
HMDB06032

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Imidazoleacetic acid ribotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)(O)O)n2cnc(CC(=O)O)c2

> <MMDid>
13405

> <Molecular_Formula>
C10H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.05152

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    9.5120  -11.6470    0.0000 C   0  0
   13.6520  -10.9540    0.0000 C   0  0
   12.8400  -11.0990    0.0000 C   0  0
    9.5000   -9.6220    0.0000 C   0  0
    8.8180  -10.0850    0.0000 C   0  0
   11.2160  -11.3900    0.0000 C   0  0
   10.4030  -11.5350    0.0000 C   0  0
   11.2440   -9.2070    0.0000 C   0  0
   13.4000   -9.5480    0.0000 C   0  0
   12.0560   -9.0620    0.0000 C   0  0
   13.9320  -10.1780    0.0000 C   0  0
   12.3080  -10.4690    0.0000 C   0  0  2  0  0  0
   11.4960  -10.6140    0.0000 C   0  0  2  0  0  0
   12.5880   -9.6930    0.0000 C   0  0  1  0  0  0
   10.9640   -9.9830    0.0000 C   0  0  2  0  0  0
   10.1520  -10.1280    0.0000 C   0  0  1  0  0  0
    9.0470  -10.8780    0.0000 C   0  0  1  0  0  0
    9.8720  -10.9040    0.0000 C   0  0  2  0  0  0
   14.7440  -10.0330    0.0000 O   0  0
    8.5410  -11.5290    0.0000 O   0  0
   12.0280  -11.2450    0.0000 C   0  0
 18  1  1  1
  2  3  2  0
  2 11  1  0
 12  3  1  6
  4  5  1  0
 16  4  1  1
  5 17  1  0
  6  7  1  0
 13  6  1  1
 18  7  1  6
  8 10  1  0
 15  8  1  6
  9 11  1  0
 14  9  1  6
 10 14  1  0
 11 19  2  0
 12 13  1  0
 12 14  1  0
 12 21  1  1
 13 15  1  0
 15 16  1  0
 16 18  1  0
 17 18  1  0
 17 20  1  1
M  END
> <Synonyms>
4-Dihydroboldenone

> <Source_Id>
HMDB06035

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Dihydroboldenone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
13406

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   22.4520   -2.3410    0.0000 O   0  0
   16.2480   -3.8370    0.0000 O   0  0
   19.4970   -3.2560    0.0000 C   0  0  1  0  0  0
   20.0280   -3.8860    0.0000 C   0  0  2  0  0  0
   18.6840   -3.4010    0.0000 C   0  0  2  0  0  0
   20.8410   -3.7410    0.0000 C   0  0  1  0  0  0
   21.1210   -2.9650    0.0000 C   0  0  2  0  0  0
   18.4040   -4.1770    0.0000 C   0  0  1  0  0  0
   19.7770   -2.4800    0.0000 C   0  0
   20.5890   -2.3350    0.0000 C   0  0
   19.7480   -4.6620    0.0000 C   0  0
   21.4920   -4.2480    0.0000 C   0  0
   21.9450   -2.9920    0.0000 C   0  0  2  0  0  0
   18.1530   -2.7700    0.0000 C   0  0  2  0  0  0
   18.9360   -4.8080    0.0000 C   0  0
   22.1750   -3.7850    0.0000 C   0  0
   18.9650   -2.6250    0.0000 C   0  0
   17.5920   -4.3220    0.0000 C   0  0
   21.4810   -2.2230    0.0000 C   0  0
   17.3410   -2.9160    0.0000 C   0  0
   17.0600   -3.6910    0.0000 C   0  0
   18.4330   -1.9940    0.0000 C   0  0
 13  1  1  1
  2 21  2  0
  3  4  1  0
  3  5  1  0
  3  9  1  1
  4  6  1  0
  4 11  1  6
  5  8  1  0
  5 14  1  6
  5 17  1  1
  6  7  1  0
  6 12  1  1
  7 10  1  6
  7 13  1  0
  7 19  1  1
  8 15  1  0
  8 18  1  1
  9 10  1  0
 11 15  1  0
 12 16  1  0
 13 16  1  0
 14 20  1  0
 14 22  1  6
 18 21  1  0
 20 21  1  0
M  END
> <Synonyms>
Mesterolone

> <Source_Id>
HMDB06036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Mesterolone

> <Canonical_Smiles>
C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C

> <MMDid>
13407

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   15.4770   -4.6070    0.0000 O   0  0
   18.2860   -2.9570    0.0000 O   0  0
   16.7870   -3.9400    0.0000 N   0  0
   16.7870   -5.2750    0.0000 N   0  0
   18.2860   -5.4320    0.0000 N   0  0
   19.0000   -4.1950    0.0000 N   0  0
   19.7150   -5.4320    0.0000 N   0  0
   17.5710   -4.1950    0.0000 C   0  0
   17.5710   -5.0200    0.0000 C   0  0
   16.3020   -4.6070    0.0000 C   0  0
   18.2860   -3.7820    0.0000 C   0  0
   16.5320   -3.1550    0.0000 C   0  0
   19.0000   -5.0200    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3  8  1  0
  3 10  1  0
  3 12  1  0
  4  9  1  0
  4 10  1  0
  5  9  1  0
  5 13  1  0
  6 11  1  0
  6 13  2  0
  7 13  1  0
  8  9  2  0
  8 11  1  0
M  END
> <Synonyms>
8-Hydroxy-7-methylguanine

> <Source_Id>
HMDB06037

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Hydroxy-7-methylguanine

> <Canonical_Smiles>
CN1C(=O)NC2=C1C(=O)N=C(N)N2

> <MMDid>
13408

> <Molecular_Formula>
C6H7N5O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.059975

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
   16.0420   -6.7200    0.0000 O   0  0
   17.0820   -8.5850    0.0000 O   0  0
   18.1370   -7.1330    0.0000 O   0  0
   15.4610   -8.8510    0.0000 O   0  0
   18.5810   -3.3630    0.0000 O   0  0
   17.0820   -5.6810    0.0000 N   0  0
   18.5810   -5.8380    0.0000 N   0  0
   17.0820   -4.3460    0.0000 N   0  0
   19.2950   -4.6010    0.0000 N   0  0
   20.0100   -5.8380    0.0000 N   0  0
   16.8270   -7.8000    0.0000 C   0  0  1  0  0  0
   17.3120   -7.1330    0.0000 C   0  0  2  0  0  0
   16.8270   -6.4650    0.0000 C   0  0  1  0  0  0
   16.0420   -7.5450    0.0000 C   0  0  1  0  0  0
   15.3750   -8.0300    0.0000 C   0  0
   17.8660   -5.4260    0.0000 C   0  0
   16.5970   -5.0130    0.0000 C   0  0
   17.8660   -4.6010    0.0000 C   0  0
   16.5300   -9.1980    0.0000 C   0  0
   18.5810   -4.1880    0.0000 C   0  0
   19.2950   -5.4260    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 11  2  1  6
  2 19  1  0
 12  3  1  6
  4 15  1  0
  5 20  2  0
 13  6  1  1
  6 16  1  0
  6 17  1  0
  7 16  1  0
  7 21  1  0
  8 17  2  0
  8 18  1  0
  9 20  1  0
  9 21  2  0
 10 21  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  1
 16 18  2  0
 18 20  1  0
M  END
> <Synonyms>
3'-O-Methylguanosine

> <Source_Id>
HMDB06038

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3'-O-Methylguanosine

> <Canonical_Smiles>
CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n2cnc3C(=O)N=C(N)Nc23

> <MMDid>
13409

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   15.0520   -4.5710    0.0000 Cl  0  0
   17.8610   -2.9210    0.0000 O   0  0
   19.2900   -5.3960    0.0000 O   0  0
   16.3620   -3.9030    0.0000 N   0  0
   17.8610   -5.3960    0.0000 N   0  0
   18.5750   -4.1580    0.0000 N   0  0
   16.3620   -5.2380    0.0000 N   0  0
   17.1460   -4.1580    0.0000 C   0  0
   17.1460   -4.9830    0.0000 C   0  0
   17.8610   -3.7460    0.0000 C   0  0
   18.5750   -4.9830    0.0000 C   0  0
   15.8770   -4.5710    0.0000 C   0  0
  1 12  1  0
  2 10  2  0
  3 11  2  0
  4  8  1  0
  4 12  1  0
  5  9  1  0
  5 11  1  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  7 12  2  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
8-Chloroxanthine

> <Source_Id>
HMDB06039

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8-Chloroxanthine

> <Canonical_Smiles>
Clc1nc2NC(=O)NC(=O)c2[nH]1

> <MMDid>
13410

> <Molecular_Formula>
C5H3ClN4O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.99445371

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   17.8320   -2.9200    0.0000 O   0  0
   17.8320   -5.3950    0.0000 N   0  0
   16.3330   -3.9030    0.0000 N   0  0
   16.3330   -5.2380    0.0000 N   0  0
   18.5460   -4.1580    0.0000 N   0  0
   19.2610   -5.3950    0.0000 N   0  0
   17.1170   -4.1580    0.0000 C   0  0
   17.1170   -4.9830    0.0000 C   0  0
   18.5460   -4.9830    0.0000 C   0  0
   17.8320   -3.7450    0.0000 C   0  0
   15.8480   -4.5700    0.0000 C   0  0
   19.9750   -4.9830    0.0000 C   0  0
  1 10  2  0
  2  8  1  0
  2  9  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 11  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
  6 12  1  0
  7  8  2  0
  7 10  1  0
M  END
> <Synonyms>
N2-Methylguanine

> <Source_Id>
HMDB06040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N2-Methylguanine

> <Canonical_Smiles>
CNC1=NC(=O)c2[nH]cnc2N1

> <MMDid>
13411

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
   14.6100  -12.7500    0.0000 C   0  0
   14.6100  -11.9250    0.0000 C   0  0
   13.8950  -11.5130    0.0000 C   0  0
   13.1810  -11.9250    0.0000 C   0  0
   13.1810  -12.7500    0.0000 C   0  0
   13.8950  -13.1630    0.0000 C   0  0
   12.4660  -11.5130    0.0000 C   0  0
   12.4660  -10.6880    0.0000 C   0  0
   11.7520  -10.2750    0.0000 C   0  0
   11.0370  -10.6880    0.0000 C   0  0
   11.0370  -11.5130    0.0000 C   0  0
   11.7520  -11.9250    0.0000 C   0  0
   10.3230  -10.2750    0.0000 C   0  0
    9.6080  -10.6880    0.0000 C   0  0
    9.6080  -11.5130    0.0000 C   0  0
    8.8940  -10.2750    0.0000 N   0  0
   15.3240  -13.1630    0.0000 C   0  0
   15.3240  -13.9880    0.0000 C   0  0
   16.0380  -14.4000    0.0000 C   0  0
   14.6100  -14.4000    0.0000 N   0  0
   13.8950  -10.6880    0.0000 O   0  0
   11.7520  -12.7500    0.0000 O   0  0
   16.7530  -13.9880    0.0000 O   0  0
   16.0380  -15.2250    0.0000 O   0  0
   10.3230  -11.9250    0.0000 O   0  0
    8.8940  -11.9250    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1 17  1  0
  2  3  2  0
  3  4  1  0
  3 21  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 12 22  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 25  1  0
 15 26  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 23  1  0
 19 24  2  0
M  END
> <Synonyms>
Dityrosine

> <Source_Id>
HMDB06045

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dityrosine

> <Canonical_Smiles>
NC(Cc1ccc(c(O)c1)c2ccc(CC(N)C(=O)O)cc2O)C(=O)O

> <MMDid>
13412

> <Molecular_Formula>
C18H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.132138

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    9.2950   -8.6550    0.0000 C   0  0
    6.7790   -9.0570    0.0000 C   0  0
   11.2000   -7.5890    0.0000 C   0  0
   10.9200   -8.3650    0.0000 C   0  0
   10.6680   -6.9580    0.0000 C   0  0
    9.3240   -6.4730    0.0000 C   0  0
    8.5120   -6.6180    0.0000 C   0  0
    6.7680   -7.0330    0.0000 C   0  0
    6.0850   -7.4960    0.0000 C   0  0
    8.4830   -8.8000    0.0000 C   0  0
   10.1070   -8.5100    0.0000 C   0  0
    7.6710   -8.9460    0.0000 C   0  0
    9.8560   -7.1030    0.0000 C   0  0  2  0  0  0
    8.2320   -7.3940    0.0000 C   0  0  1  0  0  0
    7.4200   -7.5390    0.0000 C   0  0  1  0  0  0
    8.7640   -8.0240    0.0000 C   0  0  1  0  0  0
    6.3150   -8.2880    0.0000 C   0  0
    9.5760   -7.8790    0.0000 C   0  0  2  0  0  0
    7.1390   -8.3150    0.0000 C   0  0  2  0  0  0
    5.8080   -8.9400    0.0000 O   0  0
 18  1  1  1
 19  2  1  1
  3  4  1  0
  3  5  2  0
  4 11  1  0
 13  5  1  1
  6  7  1  0
  6 13  1  0
 14  7  1  6
  8  9  1  0
 15  8  1  1
  9 17  1  0
 10 12  1  0
 16 10  1  1
 18 11  1  6
 19 12  1  6
 13 18  1  0
 14 15  1  0
 14 16  1  0
 15 19  1  0
 16 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Synonyms>
5a-Androst-3-en-17-one

> <Source_Id>
HMDB06046

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Androst-3-en-17-one

> <Canonical_Smiles>
C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <MMDid>
13413

> <Molecular_Formula>
C19H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.214015

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   18.7970   -3.7810    0.0000 O   0  0
   15.9390   -3.7810    0.0000 O   0  0
   15.2250   -2.5440    0.0000 O   0  0
   16.6540   -1.7180    0.0000 N   0  0
   17.3680   -2.9560    0.0000 C   0  0
   16.6540   -2.5440    0.0000 C   0  0
   17.3680   -3.7810    0.0000 C   0  0
   18.0830   -4.1940    0.0000 C   0  0
   16.6540   -4.1940    0.0000 C   0  0
   15.9390   -2.9560    0.0000 C   0  0
   18.0830   -5.0180    0.0000 C   0  0
   16.6540   -5.0180    0.0000 C   0  0
   17.3680   -5.4310    0.0000 C   0  0
  1  8  1  0
  2 10  1  0
  3 10  2  0
  4  6  1  0
  5  6  1  0
  5  7  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
o-Tyrosine

> <Source_Id>
HMDB06050

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
o-Tyrosine

> <Canonical_Smiles>
NC(Cc1ccccc1O)C(=O)O

> <MMDid>
13414

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 52 56  0  0  1  0            999 V2000
   11.4210   -9.5840    0.0000 O   0  0
   12.8500  -10.4090    0.0000 O   0  0
   13.5640  -11.6460    0.0000 O   0  0
   10.7070  -11.6460    0.0000 O   0  0
    9.2780  -10.8210    0.0000 O   0  0
   10.7070   -8.3460    0.0000 O   0  0
    9.2780   -9.1710    0.0000 O   0  0
   14.2790   -9.5840    0.0000 O   0  0
   15.7080  -10.4090    0.0000 O   0  0
   15.7080  -12.0590    0.0000 O   0  0
   12.1360   -6.6960    0.0000 O   0  0
   12.1360   -9.1710    0.0000 O   0  0
   13.5640   -9.1710    0.0000 O   0  0
   14.9930   -6.6960    0.0000 O   0  0
    8.5630   -7.1090    0.0000 O   0  0
    8.5630   -5.4590    0.0000 O   0  0
   16.4220   -5.8710    0.0000 O   0  0
    6.4200   -6.6960    0.0000 O   0  0
    7.8490   -3.3960    0.0000 O   0  0
   11.4210  -10.4090    0.0000 C   0  0  1  0  0  0
   10.7070  -10.8210    0.0000 C   0  0  2  0  0  0
    9.9920  -10.4090    0.0000 C   0  0  1  0  0  0
    9.9920   -9.5840    0.0000 C   0  0  2  0  0  0
   14.2790  -10.4090    0.0000 C   0  0  1  0  0  0
   13.5640  -10.8210    0.0000 C   0  0  2  0  0  0
   14.9930  -10.8210    0.0000 C   0  0  1  0  0  0
   14.9930  -11.6460    0.0000 C   0  0  2  0  0  0
   10.7070   -9.1710    0.0000 C   0  0  1  0  0  0
   12.1360  -10.8210    0.0000 C   0  0
   14.2790  -12.0590    0.0000 C   0  0  2  0  0  0
   14.2790  -12.8840    0.0000 C   0  0
   11.4210   -7.9340    0.0000 C   0  0
   11.4210   -7.1090    0.0000 C   0  0
   12.1360   -8.3460    0.0000 C   0  0
   12.8500   -7.9340    0.0000 C   0  0
   10.7070   -6.6960    0.0000 C   0  0
   12.8500   -7.1090    0.0000 C   0  0
   13.5640   -8.3460    0.0000 C   0  0
   13.5640   -6.6960    0.0000 C   0  0
    9.9920   -7.1090    0.0000 C   0  0
   10.7070   -5.8710    0.0000 C   0  0
   14.2790   -7.9340    0.0000 C   0  0
   14.2790   -7.1090    0.0000 C   0  0
    9.2780   -6.6960    0.0000 C   0  0
    9.9920   -5.4590    0.0000 C   0  0
    9.2780   -5.8710    0.0000 C   0  0
   15.7080   -7.1090    0.0000 C   0  0
    7.8490   -6.6960    0.0000 C   0  0
    8.5630   -4.6340    0.0000 C   0  0
   16.4220   -6.6960    0.0000 C   0  0
    7.1340   -7.1090    0.0000 C   0  0
    7.8490   -4.2210    0.0000 C   0  0
  1 20  1  0
  1 28  1  0
 25  2  1  1
  2 29  1  0
  3 25  1  0
  3 30  1  0
 21  4  1  1
 22  5  1  6
 28  6  1  6
  6 32  1  0
 23  7  1  1
 24  8  1  6
 26  9  1  6
 27 10  1  1
 11 33  1  0
 11 37  1  0
 12 34  2  0
 13 38  1  0
 14 43  1  0
 14 47  1  0
 15 44  1  0
 15 48  1  0
 16 46  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 21  1  0
 20 29  1  6
 21 22  1  0
 22 23  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 30  1  0
 30 31  1  6
 32 33  2  0
 32 34  1  0
 33 36  1  0
 34 35  1  0
 35 37  2  0
 35 38  1  0
 36 40  2  0
 36 41  1  0
 37 39  1  0
 38 42  2  0
 39 43  2  0
 40 44  1  0
 41 45  2  0
 42 43  1  0
 44 46  2  0
 45 46  1  0
 47 50  1  0
 48 51  1  0
 49 52  1  0
M  END
> <Synonyms>
Troxerutin

> <Source_Id>
HMDB06083

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Troxerutin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
13415

> <Molecular_Formula>
C33H42O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.232035

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   12.1430   -7.7190    0.0000 C   0  0  1  0  0  0
   12.8570   -8.1320    0.0000 C   0  0  2  0  0  0
   11.4280   -8.1320    0.0000 C   0  0  1  0  0  0
   12.8570   -8.9570    0.0000 C   0  0  2  0  0  0
   11.4280   -8.9570    0.0000 C   0  0  1  0  0  0
   12.1430   -9.3690    0.0000 C   0  0  1  0  0  0
   12.1430   -6.8940    0.0000 O   0  0
   13.5720   -7.7190    0.0000 O   0  0
   10.7140   -7.7190    0.0000 O   0  0
   13.5720   -9.3690    0.0000 O   0  0
   10.7140   -9.3690    0.0000 O   0  0
   12.1430  -10.1940    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  1
  2  4  1  0
  2  8  1  1
  3  5  1  0
  3  9  1  1
  4  6  1  0
  4 10  1  1
  5  6  1  0
  5 11  1  1
  6 12  1  6
M  END
> <Synonyms>
Scyllo-Inositol

> <Source_Id>
HMDB06088

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Scyllo-Inositol

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
13416

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   17.2990   -4.6990    0.0000 S   0  0
   20.5360   -5.0410    0.0000 S   0  0
   16.5840   -4.2870    0.0000 O   0  0
   20.1570   -4.6990    0.0000 N   0  0
   18.7280   -4.6990    0.0000 C   0  0
   18.0130   -4.2870    0.0000 C   0  0
   19.4420   -4.2870    0.0000 C   0  0
   17.2990   -5.5240    0.0000 C   0  0
   20.8710   -4.2870    0.0000 C   0  0
  1  3  2  0
  1  6  1  0
  1  8  1  0
  2  9  2  0
  4  7  1  0
  4  9  2  0
  5  6  1  0
  5  7  1  0
M  END
> <Synonyms>
3-Methylsulfinylpropyl isothiocyanate

> <Source_Id>
HMDB06095

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Methylsulfinylpropyl isothiocyanate

> <Canonical_Smiles>
CS(=O)CCCN=C=S

> <MMDid>
13417

> <Molecular_Formula>
C5H9NOS2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.012556

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
   18.8040   -5.3000    0.0000 O   0  0
   18.1360   -3.9900    0.0000 O   0  0
   19.5510   -8.4320    0.0000 O   0  0
   14.7720   -2.9210    0.0000 O   0  0
   17.7240   -6.0840    0.0000 C   0  0
   17.4690   -5.3000    0.0000 C   0  0
   18.5490   -6.0840    0.0000 C   0  0
   17.2390   -6.7520    0.0000 C   0  0
   16.6840   -5.0450    0.0000 C   0  0
   18.1360   -4.8150    0.0000 C   0  0
   17.5740   -7.5050    0.0000 C   0  0
   16.5130   -4.2380    0.0000 C   0  0
   18.3950   -7.5920    0.0000 C   0  0
   17.0900   -8.1730    0.0000 C   0  0
   15.7280   -3.9830    0.0000 C   0  0
   17.1260   -3.6860    0.0000 C   0  0
   18.7300   -8.3450    0.0000 C   0  0
   17.4250   -8.9260    0.0000 C   0  0
   15.5570   -3.1760    0.0000 C   0  0
   16.9540   -2.8790    0.0000 C   0  0
   18.2460   -9.0130    0.0000 C   0  0
   16.1700   -2.6240    0.0000 C   0  0
  1  7  1  0
  1 10  1  0
  2 10  2  0
  3 17  1  0
  4 19  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Synonyms>
Enterolactone

> <Source_Id>
HMDB06101

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Enterolactone

> <Canonical_Smiles>
Oc1cccc(CC2COC(=O)C2Cc3cccc(O)c3)c1

> <MMDid>
13418

> <Molecular_Formula>
C18H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.12051

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    7.7810   -2.2310    0.0000 O   0  0
   15.6400   -2.6430    0.0000 O   0  0
   16.3550   -3.8810    0.0000 O   0  0
    9.2100   -4.7060    0.0000 C   0  0
    9.9250   -5.1180    0.0000 C   0  0
    8.4960   -5.1180    0.0000 C   0  0
   10.6390   -4.7060    0.0000 C   0  0
    7.7810   -4.7060    0.0000 C   0  0
    8.4960   -3.4680    0.0000 C   0  0
   11.3540   -5.1180    0.0000 C   0  0
    7.7810   -3.8810    0.0000 C   0  0
    8.4960   -2.6430    0.0000 C   0  0
   14.2110   -3.4680    0.0000 C   0  0
   13.4970   -3.8810    0.0000 C   0  0
    9.2100   -2.2310    0.0000 C   0  0
   14.9260   -3.8810    0.0000 C   0  0
   12.7820   -3.4680    0.0000 C   0  0
   11.3540   -3.4680    0.0000 C   0  0
   12.0680   -3.8810    0.0000 C   0  0
    9.9250   -2.6430    0.0000 C   0  0
   10.6390   -3.8810    0.0000 C   0  0
    9.9250   -3.4680    0.0000 C   0  0
   15.6400   -3.4680    0.0000 C   0  0
  1 12  1  0
  2 23  1  0
  3 23  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  9 12  1  0
 12 15  1  0
 13 14  1  0
 13 16  1  0
 14 17  1  0
 15 20  2  0
 16 23  1  0
 17 19  2  0
 18 19  1  0
 18 21  1  0
 20 22  1  0
 21 22  2  0
M  END
> <Synonyms>
12-HETE
LMFA03060063

> <Source_Id>
HMDB06111
LMFA03060063

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12-HETE

> <Canonical_Smiles>
CCCCC\C=C/CC(O)\C=C/C=C\C\C=C\CCCC(=O)O

> <MMDid>
13419

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   16.3420   -3.3770    0.0000 O   0  0
   19.2000   -3.3770    0.0000 O   0  0
   17.7710   -3.3770    0.0000 C   0  0
   17.0570   -2.9650    0.0000 C   0  0
   18.4860   -2.9650    0.0000 C   0  0
  1  4  2  0
  2  5  2  0
  3  4  1  0
  3  5  1  0
M  END
> <Synonyms>
Malondialdehyde
Malonaldehyde

> <Source_Id>
HMDB06112
DB03057

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Malondialdehyde

> <Canonical_Smiles>
O=CCC=O

> <MMDid>
13420

> <Molecular_Formula>
C3H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.02113

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   18.1800  -10.0220    0.0000 O   0  0
   16.0360   -7.1340    0.0000 O   0  0
   18.8940   -6.3090    0.0000 O   0  0
   19.6090   -7.5470    0.0000 O   0  0
   17.4650   -7.1340    0.0000 N   0  0
   16.7510   -8.3720    0.0000 C   0  0
   16.7510   -7.5470    0.0000 C   0  0
   17.4650   -8.7840    0.0000 C   0  0
   16.0360   -8.7840    0.0000 C   0  0
   18.1800   -7.5470    0.0000 C   0  0
   17.4650   -9.6090    0.0000 C   0  0
   16.0360   -9.6090    0.0000 C   0  0
   16.7510  -10.0220    0.0000 C   0  0
   18.8940   -7.1340    0.0000 C   0  0
  1 11  1  0
  2  7  2  0
  3 14  1  0
  4 14  2  0
  5  7  1  0
  5 10  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  8 11  1  0
  9 12  2  0
 10 14  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Synonyms>
3-Hydroxyhippuric acid

> <Source_Id>
HMDB06116

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxyhippuric acid

> <Canonical_Smiles>
OC(=O)CNC(=O)c1cccc(O)c1

> <MMDid>
13421

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   16.3130   -3.5370    0.0000 O   0  0
   16.2150   -6.5100    0.0000 O   0  0
   15.6170   -8.8650    0.0000 O   0  0
   14.8100   -1.6290    0.0000 O   0  0
   17.7610   -9.2780    0.0000 O   0  0
   16.3320   -9.2780    0.0000 O   0  0
   14.8170   -6.8070    0.0000 N   0  0
   14.6600   -3.0500    0.0000 N   0  0
   15.8710   -4.8960    0.0000 N   0  0
   16.3320   -7.6280    0.0000 N   0  0
   16.4510   -1.8010    0.0000 N   0  0
   19.1900   -6.8030    0.0000 N   0  0
   18.4750   -5.5650    0.0000 N   0  0
   17.7610   -6.8030    0.0000 N   0  0
   14.9030   -7.6280    0.0000 C   0  0  1  0  0  0
   14.9150   -3.8340    0.0000 C   0  0  1  0  0  0
   14.1490   -7.9630    0.0000 C   0  0
   14.2480   -4.3190    0.0000 C   0  0
   13.5970   -7.3500    0.0000 C   0  0
   14.0100   -6.6360    0.0000 C   0  0
   13.5800   -3.8340    0.0000 C   0  0
   13.8350   -3.0500    0.0000 C   0  0
   15.7000   -4.0890    0.0000 C   0  0
   15.4300   -6.2550    0.0000 C   0  0
   15.6170   -8.0400    0.0000 C   0  0
   15.2580   -5.4480    0.0000 C   0  0
   15.1450   -2.3820    0.0000 C   0  0
   15.9660   -2.4680    0.0000 C   0  0  2  0  0  0
   17.0460   -8.0400    0.0000 C   0  0  1  0  0  0
   17.7610   -7.6280    0.0000 C   0  0
   16.3010   -3.2220    0.0000 C   0  0
   18.4750   -8.0400    0.0000 C   0  0
   17.0460   -8.8650    0.0000 C   0  0
   19.1900   -7.6280    0.0000 C   0  0
   18.4750   -6.3900    0.0000 C   0  0
  1 23  2  0
  2 24  2  0
  3 25  2  0
  4 27  2  0
  5 33  1  0
  6 33  2  0
  7 15  1  0
  7 20  1  0
  7 24  1  0
  8 16  1  0
  8 22  1  0
  8 27  1  0
  9 23  1  0
  9 26  1  0
 10 25  1  0
 10 29  1  0
 11 28  1  0
 12 34  1  0
 12 35  2  0
 13 35  1  0
 14 35  1  0
 15 17  1  0
 15 25  1  6
 16 18  1  0
 16 23  1  6
 17 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 24 26  1  0
 27 28  1  0
 28 31  1  1
 29 30  1  1
 29 33  1  0
 30 32  1  0
 32 34  1  0
M  END
> <Synonyms>
APGPR Enterostatin

> <Source_Id>
HMDB06117

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
APGPR Enterostatin

> <Canonical_Smiles>
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

> <MMDid>
13422

> <Molecular_Formula>
C21H36N8O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.275782

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   14.7320  -10.8840    0.0000 O   0  0
   11.5460   -8.0160    0.0000 O   0  0
   16.3880   -9.0450    0.0000 C   0  0  1  0  0  0
   15.8360   -9.6580    0.0000 C   0  0  2  0  0  0
   15.0290   -9.4870    0.0000 C   0  0  1  0  0  0
   14.7740   -8.7020    0.0000 C   0  0  1  0  0  0
   17.1410   -9.3810    0.0000 C   0  0  2  0  0  0
   16.1330   -8.2610    0.0000 C   0  0
   13.9670   -8.5310    0.0000 C   0  0  2  0  0  0
   16.2480  -10.3730    0.0000 C   0  0
   15.3260   -8.0890    0.0000 C   0  0
   17.0550  -10.2010    0.0000 C   0  0
   14.4770  -10.1000    0.0000 C   0  0  2  0  0  0
   17.8560   -8.9680    0.0000 C   0  0  1  0  0  0
   17.0010   -8.4930    0.0000 C   0  0
   13.4150   -9.1440    0.0000 C   0  0
   13.7120   -7.7460    0.0000 C   0  0
   13.6700   -9.9280    0.0000 C   0  0
   14.5190   -7.9180    0.0000 C   0  0
   12.6080   -8.9720    0.0000 C   0  0
   12.9050   -7.5740    0.0000 C   0  0
   18.5700   -9.3810    0.0000 C   0  0
   12.3530   -8.1880    0.0000 C   0  0  2  0  0  0
   17.8560   -8.1430    0.0000 C   0  0
   19.2850   -8.9680    0.0000 C   0  0
   19.9990   -9.3810    0.0000 C   0  0
   20.7140   -8.9680    0.0000 C   0  0
   20.7140   -8.1430    0.0000 C   0  0
   21.4280   -9.3810    0.0000 C   0  0
 13  1  1  1
 23  2  1  1
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  5  4  1  6
  4 10  1  1
  5  6  1  0
  5 13  1  0
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Synonyms>
7b-Hydroxycholesterol
LMST01010047
(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL

> <Source_Id>
HMDB06119
LMST01010047
DB04706

> <Source>
HMDB
LipidMaps
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
7b-Hydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13423

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   18.4860   -5.3420    0.0000 C   0  0
   18.4860   -4.5170    0.0000 C   0  0
   17.7720   -5.7540    0.0000 C   0  0
   17.7720   -4.1040    0.0000 C   0  0
   17.0580   -5.3420    0.0000 C   0  0
   17.0580   -4.5170    0.0000 C   0  0
   17.7720   -6.5800    0.0000 N   0  3
   17.0580   -6.9920    0.0000 O   0  5
   18.4860   -6.9920    0.0000 O   0  0
   19.2010   -5.7540    0.0000 O   0  0
   17.7720   -3.2800    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1 10  1  0
  2  4  1  0
  3  5  2  0
  3  7  1  0
  4  6  2  0
  4 11  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
M  CHG  2   7   1   8  -1
M  END
> <Synonyms>
2,4 dihydroxy nitrophenol

> <Source_Id>
HMDB06200

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,4 dihydroxy nitrophenol

> <Canonical_Smiles>
Oc1ccc(c(O)c1)[N+](=O)[O-]

> <MMDid>
13424

> <Molecular_Formula>
C6H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.021859

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    4.1130   -1.8920    0.0000 O   0  0
    4.1130   -4.3670    0.0000 O   0  5
    4.1130   -3.5420    0.0000 C   0  0
    4.8270   -3.1290    0.0000 O   0  0
    3.3980   -3.1290    0.0000 C   0  0
    3.3980   -2.3040    0.0000 C   0  0
    2.6840   -1.8920    0.0000 C   0  0
    1.9700   -2.3040    0.0000 N   0  3
    1.5570   -1.5900    0.0000 C   0  0
    1.2550   -2.7170    0.0000 C   0  0
    2.3820   -3.0190    0.0000 C   0  0
    4.8270   -2.3040    0.0000 C   0  0
    5.5420   -1.8920    0.0000 C   0  0
    6.2560   -2.3040    0.0000 C   0  0
    6.9710   -1.8920    0.0000 C   0  0
    7.6850   -2.3040    0.0000 C   0  0
    8.4000   -1.8920    0.0000 C   0  0
    9.1140   -2.3040    0.0000 C   0  0
    9.8290   -1.8920    0.0000 C   0  0
    9.8290   -1.0670    0.0000 C   0  0
    5.3120   -2.9720    0.0000 O   0  0
   10.5430   -2.3040    0.0000 C   0  0
    6.9710   -1.0670    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 21  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
4,8 dimethylnonanoyl carnitine
4,8 dimethylnonanoyl carnitine

> <Source_Id>
HMDB06202
M_dmnoncrn_x

> <Source>
HMDB
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4,8 dimethylnonanoyl carnitine

> <Canonical_Smiles>
CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13425

> <Molecular_Formula>
C18H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.256609

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   14.5760   -9.7550    0.0000 C   0  0
   14.8560   -8.9790    0.0000 C   0  0  2  0  0  0
   15.3880   -9.6100    0.0000 C   0  0
   16.2000   -9.4640    0.0000 C   0  0
   16.4800   -8.6880    0.0000 C   0  0
   17.2920   -8.5430    0.0000 O   0  0
   15.9490   -8.0580    0.0000 C   0  0
   15.1360   -8.2030    0.0000 C   0  0  2  0  0  0
   14.6050   -7.5720    0.0000 C   0  0
   13.7920   -7.7170    0.0000 C   0  0
   13.5120   -8.4930    0.0000 C   0  0  2  0  0  0
   14.0440   -9.1240    0.0000 C   0  0  2  0  0  0
   13.7640   -9.9000    0.0000 C   0  0
   12.9520  -10.0450    0.0000 C   0  0
   12.4200   -9.4140    0.0000 C   0  0  1  0  0  0
   12.7000   -8.6390    0.0000 C   0  0  1  0  0  0
   12.0490   -8.1320    0.0000 C   0  0
   11.3660   -8.5950    0.0000 C   0  0
   11.5950   -9.3880    0.0000 C   0  0  2  0  0  0
   11.0890  -10.0390    0.0000 O   0  0
   10.2720   -9.9260    0.0000 C   0  0  1  0  0  0
    9.7650  -10.5780    0.0000 C   0  0  1  0  0  0
    8.9480  -10.4650    0.0000 C   0  0  2  0  0  0
    8.6370   -9.7000    0.0000 C   0  0  1  0  0  0
    9.1440   -9.0490    0.0000 C   0  0  2  0  0  0
    9.9610   -9.1620    0.0000 O   0  0
    8.8330   -8.2850    0.0000 C   0  0
    9.3390   -7.6340    0.0000 O   0  0
    8.0150   -8.1720    0.0000 O   0  0
    7.8200   -9.5880    0.0000 O   0  0
    8.4420  -11.1160    0.0000 O   0  0
   10.0760  -11.3420    0.0000 O   0  0
   12.0600  -10.1570    0.0000 C   0  0
  2  1  1  1
  2  3  1  6
  2  8  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  6
 15 16  1  0
 15 19  1  0
 15 33  1  1
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  1
 21 20  1  1
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 32  1  6
 23 24  1  0
 23 31  1  1
 24 25  1  0
 24 30  1  6
 25 26  1  0
 25 27  1  1
 27 28  2  0
 27 29  1  0
M  END
> <Synonyms>
5a-Dihydrotestosterone glucuronide

> <Source_Id>
HMDB06203

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Dihydrotestosterone glucuronide

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]34)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
13426

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
    6.7410   -3.1710    0.0000 O   0  0
    6.7410   -5.6460    0.0000 O   0  5
    6.7410   -4.8210    0.0000 C   0  0
    7.4560   -4.4090    0.0000 O   0  0
    6.0270   -4.4090    0.0000 C   0  0
    6.0270   -3.5840    0.0000 C   0  0
    5.3120   -3.1710    0.0000 C   0  0
    4.5980   -3.5840    0.0000 N   0  3
    4.1850   -2.8690    0.0000 C   0  0
    3.8830   -3.9960    0.0000 C   0  0
    5.0100   -4.2980    0.0000 C   0  0
    7.4560   -3.5840    0.0000 C   0  0
    8.1700   -3.1710    0.0000 C   0  0
    8.8850   -3.5840    0.0000 C   0  0
    9.5990   -3.1710    0.0000 C   0  0
   10.3140   -3.5840    0.0000 C   0  0
   11.0280   -3.1710    0.0000 C   0  0
   11.7430   -3.5840    0.0000 C   0  0
   12.4570   -3.1710    0.0000 C   0  0
   13.1720   -3.5840    0.0000 C   0  0
   13.8860   -3.1710    0.0000 C   0  0
   14.6000   -3.5840    0.0000 C   0  0
   15.3150   -3.1710    0.0000 C   0  0
   16.0290   -3.5840    0.0000 C   0  0
   16.7440   -3.1710    0.0000 C   0  0
   17.4580   -3.5840    0.0000 C   0  0
   18.1730   -3.1710    0.0000 C   0  0
   18.8870   -3.5840    0.0000 C   0  0
    7.9410   -4.2510    0.0000 O   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 29  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
Heptadecanoyl carnitine
heptadecanoyl carnitine
heptadecanoyl carnitine

> <Source_Id>
HMDB06210
M_hpdcacrn_c
M_hpdcacrn_m

> <Source>
HMDB
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Heptadecanoyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13427

> <Molecular_Formula>
C24H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.350509

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   16.1330  -14.4860    0.0000 C   0  0
   15.4180  -14.0730    0.0000 O   0  0
   19.0770  -15.3060    0.0000 C   0  0  2  0  0  0
   19.8840  -15.4780    0.0000 C   0  0  1  0  0  0
   20.2960  -14.7630    0.0000 C   0  0  2  0  0  0
   19.7440  -14.1500    0.0000 O   0  0
   18.9900  -14.4860    0.0000 C   0  0  1  0  0  0
   18.2760  -14.0730    0.0000 N   0  0
   17.5620  -14.4860    0.0000 C   0  0
   17.5620  -15.3110    0.0000 N   0  0
   16.8470  -14.0730    0.0000 N   0  0
   18.4640  -15.8580    0.0000 O   0  0
   20.2190  -16.2310    0.0000 O   0  0
   21.1170  -14.6770    0.0000 O   0  0
   22.0860  -16.0120    0.0000 O   0  0
   22.2690  -14.8590    0.0000 O   0  0
   20.9340  -15.8290    0.0000 O   0  0
   21.6020  -15.3440    0.0000 P   0  0
  1  2  2  0
  1 11  1  0
  3  4  1  0
  3  7  1  0
  3 12  1  1
  4  5  1  0
  4 13  1  1
  5  6  1  0
  5 14  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  1  0
M  END
> <Synonyms>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

> <Source_Id>
HMDB06211

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)O[C@H]1NC(=N)NC=O

> <MMDid>
13428

> <Molecular_Formula>
C6H12N3O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.036204

$$$$

  SciTegic01210910592D

 11 13  0  0  0  0            999 V2000
    1.1570    0.8320    0.0000 C   0  0
    1.6490    0.1690    0.0000 C   0  0
    1.3210   -0.5880    0.0000 C   0  0
    0.5010   -0.6820    0.0000 C   0  0
    0.0100   -0.0200    0.0000 C   0  0
   -0.8100   -0.1140    0.0000 C   0  0
   -1.3020    0.5480    0.0000 C   0  0
   -0.9740    1.3050    0.0000 C   0  0
   -0.1540    1.4000    0.0000 C   0  0
    0.3370    0.7370    0.0000 C   0  0
    1.9760    0.9260    0.0000 O   0  0
  1  2  1  0
  1 10  2  0
  1 11  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Synonyms>
Naphthalene epoxide
naphthalene epoxide

> <Source_Id>
HMDB06215
M_onpthl_c

> <Source>
HMDB
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Naphthalene epoxide

> <Canonical_Smiles>
O1c2ccc3ccccc3c12

> <MMDid>
13429

> <Molecular_Formula>
C10H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.041865

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   16.1560   -4.7230    0.0000 C   0  0
   16.8700   -5.1360    0.0000 C   0  0
   16.8700   -5.9600    0.0000 C   0  0
   15.4410   -5.1360    0.0000 C   0  0
   16.1560   -6.3730    0.0000 C   0  0
   15.4410   -5.9600    0.0000 C   0  0
   16.5430   -3.9950    0.0000 C   0  0
   15.7680   -3.9950    0.0000 C   0  0
   14.7270   -4.7230    0.0000 C   0  0
   14.7270   -6.3730    0.0000 C   0  0
   14.0120   -5.1360    0.0000 C   0  0
   13.2980   -4.7230    0.0000 C   0  0
   12.5830   -5.1360    0.0000 C   0  0
   13.2980   -3.8980    0.0000 C   0  0
   14.0120   -3.4860    0.0000 C   0  0
   14.0120   -2.6600    0.0000 C   0  0
   14.7270   -2.2480    0.0000 C   0  0
   15.4410   -2.6600    0.0000 C   0  0
   14.7270   -1.4230    0.0000 C   0  0
   15.4410   -1.0100    0.0000 C   0  0
   15.4410   -0.1860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  9  1  0
  5  6  1  0
  6 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
9-cis-retinol
LMPR01090009

> <Source_Id>
HMDB06217
LMPR01090009

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9-cis-retinol

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\CO)\C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
13430

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    9.7110   -2.9580    0.0000 O   0  0
   10.4250   -4.1960    0.0000 O   0  0
   14.7120   -5.0210    0.0000 C   0  0
   15.4260   -5.4330    0.0000 C   0  0
   15.4260   -6.2580    0.0000 C   0  0
   13.9970   -5.4330    0.0000 C   0  0
   14.7120   -6.6710    0.0000 C   0  0
   13.9970   -6.2580    0.0000 C   0  0
   15.0990   -4.2920    0.0000 C   0  0
   14.3250   -4.2920    0.0000 C   0  0
   13.2830   -5.0210    0.0000 C   0  0
   13.2830   -6.6710    0.0000 C   0  0
   12.5680   -5.4330    0.0000 C   0  0
   11.8540   -5.0210    0.0000 C   0  0
   11.8540   -4.1960    0.0000 C   0  0
   11.1400   -5.4330    0.0000 C   0  0
   10.4250   -5.0210    0.0000 C   0  0
    9.7110   -5.4330    0.0000 C   0  0
    8.9960   -5.0210    0.0000 C   0  0
    8.2820   -5.4330    0.0000 C   0  0
    8.9960   -4.1960    0.0000 C   0  0
    9.7110   -3.7830    0.0000 C   0  0
  1 22  1  0
  2 22  2  0
  3  4  1  0
  3  6  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  5  7  1  0
  6  8  2  0
  6 11  1  0
  7  8  1  0
  8 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
M  END
> <Synonyms>
13-cis-Retinoic acid
LMPR01090021
Isotretinoin (USP)
 Accutane (TN)
 Sotret (TN)

> <Source_Id>
HMDB06219
LMPR01090021
D00348

> <Source>
HMDB
LipidMaps
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
13-cis-Retinoic acid

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
13431

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   15.4270   -5.7550    0.0000 C   0  0
   16.1410   -6.1680    0.0000 C   0  0
   16.1410   -6.9930    0.0000 C   0  0
   14.7120   -6.1680    0.0000 C   0  0
   15.4270   -7.4050    0.0000 C   0  0
   14.7120   -6.9930    0.0000 C   0  0
   15.8140   -5.0270    0.0000 C   0  0
   15.0400   -5.0270    0.0000 C   0  0
   13.9980   -5.7550    0.0000 C   0  0
   13.9980   -7.4050    0.0000 C   0  0
   13.2840   -6.1680    0.0000 C   0  0
   12.5690   -5.7550    0.0000 C   0  0
   12.5690   -4.9300    0.0000 C   0  0
   11.8540   -6.1680    0.0000 C   0  0
   11.1400   -5.7550    0.0000 C   0  0
   10.4260   -6.1680    0.0000 C   0  0
    9.7110   -5.7550    0.0000 C   0  0
    8.9970   -6.1680    0.0000 C   0  0
    9.7110   -4.9300    0.0000 C   0  0
   10.4260   -4.5180    0.0000 C   0  0
   10.4260   -3.6930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  9  1  0
  5  6  1  0
  6 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
M  END
> <Synonyms>
cis-13-retinal
LMPR01090018

> <Source_Id>
HMDB06220
LMPR01090018

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
cis-13-retinal

> <Canonical_Smiles>
C\C(=C\C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
13432

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    9.6740   -3.1070    0.0000 O   0  0
   14.6750   -5.1690    0.0000 C   0  0
   15.3900   -5.5820    0.0000 C   0  0
   15.3900   -6.4070    0.0000 C   0  0
   13.9610   -5.5820    0.0000 C   0  0
   14.6750   -6.8190    0.0000 C   0  0
   13.9610   -6.4070    0.0000 C   0  0
   15.0620   -4.4410    0.0000 C   0  0
   14.2880   -4.4410    0.0000 C   0  0
   13.2460   -5.1690    0.0000 C   0  0
   13.2460   -6.8190    0.0000 C   0  0
   12.5320   -5.5820    0.0000 C   0  0
   11.8170   -5.1690    0.0000 C   0  0
   11.8170   -4.3440    0.0000 C   0  0
   11.1030   -5.5820    0.0000 C   0  0
   10.3880   -5.1690    0.0000 C   0  0
    9.6740   -5.5820    0.0000 C   0  0
    8.9590   -5.1690    0.0000 C   0  0
    8.2450   -5.5820    0.0000 C   0  0
    8.9590   -4.3440    0.0000 C   0  0
    9.6740   -3.9320    0.0000 C   0  0
  1 21  1  0
  2  3  1  0
  2  5  1  0
  2  8  1  0
  2  9  1  0
  3  4  1  0
  4  6  1  0
  5  7  2  0
  5 10  1  0
  6  7  1  0
  7 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
M  END
> <Synonyms>
13-cis Retinol
LMPR01090011

> <Source_Id>
HMDB06221
LMPR01090011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
13-cis Retinol

> <Canonical_Smiles>
C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
13433

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
    0.0330    0.7200    0.0000 C   0  0
    0.3140   -0.0560    0.0000 C   0  0
    1.1260   -0.2020    0.0000 C   0  0
    0.5650    1.3500    0.0000 C   0  0
    1.3770    1.2050    0.0000 C   0  0
    1.9090    1.8360    0.0000 C   0  0
    2.7210    1.6910    0.0000 C   0  0
    3.0010    0.9150    0.0000 C   0  0  1  0  0  0
    3.8140    0.7690    0.0000 C   0  0  2  0  0  0
    4.4650    1.2760    0.0000 C   0  0
    5.1480    0.8130    0.0000 C   0  0
    4.9180    0.0200    0.0000 C   0  0  2  0  0  0
    5.4250   -0.6310    0.0000 O   0  0
    4.0940   -0.0060    0.0000 C   0  0  2  0  0  0
    4.4540   -0.7490    0.0000 C   0  0
    3.5620   -0.6370    0.0000 C   0  0
    2.7500   -0.4920    0.0000 C   0  0
    2.4700    0.2840    0.0000 C   0  0  2  0  0  0
    1.6580    0.4290    0.0000 C   0  0
   -0.7790    0.8650    0.0000 O   0  0
   -1.0590    1.6410    0.0000 C   0  0
   -1.8710    1.7860    0.0000 C   0  0  2  0  0  0
   -2.4030    1.1550    0.0000 O   0  0
   -2.1520    2.5620    0.0000 C   0  0  1  0  0  0
   -2.9640    2.7070    0.0000 O   0  0
   -1.6200    3.1930    0.0000 C   0  0  2  0  0  0
   -1.9000    3.9680    0.0000 O   0  0
   -0.8080    3.0470    0.0000 C   0  0  2  0  0  0
   -0.5270    2.2710    0.0000 O   0  0
   -0.2760    3.6780    0.0000 C   0  0
    0.5360    3.5330    0.0000 O   0  0
   -0.5560    4.4540    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1 20  1  0
  2  3  1  0
  3 19  2  0
  4  5  2  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  8 18  1  0
  9 10  1  6
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 14 16  1  1
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 21  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  1  1
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
17b-estradiol-3-glucuronide

> <Source_Id>
HMDB06224

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
17b-estradiol-3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
13434

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   19.4210   -9.1000    0.0000 O   0  0
   20.8500   -6.6260    0.0000 O   0  0
   16.5630   -9.1000    0.0000 C   0  0  2  0  0  0
   15.7790   -9.3550    0.0000 C   0  0  2  0  0  0
   16.5630   -8.2760    0.0000 C   0  0  1  0  0  0
   15.2940   -8.6880    0.0000 C   0  0
   15.7790   -8.0200    0.0000 C   0  0
   17.2780   -9.5130    0.0000 C   0  0
   15.5240  -10.1400    0.0000 C   0  0  2  0  0  0
   17.2780   -7.8630    0.0000 C   0  0
   16.4770   -9.9210    0.0000 C   0  0
   17.9920   -9.1000    0.0000 C   0  0
   17.9920   -8.2760    0.0000 C   0  0
   14.7170  -10.3120    0.0000 C   0  0
   16.0760  -10.7530    0.0000 C   0  0
   17.2780   -7.0380    0.0000 C   0  0
   16.8830  -10.5820    0.0000 C   0  0
   17.9920   -6.6260    0.0000 C   0  0
   17.4350  -11.1950    0.0000 C   0  0  1  0  0  0
   18.7070   -7.0380    0.0000 C   0  0
   17.1800  -11.9790    0.0000 C   0  0
   18.7070   -7.8630    0.0000 C   0  0
   18.2420  -11.0230    0.0000 C   0  0
   19.4210   -6.6260    0.0000 C   0  0
   19.4210   -8.2760    0.0000 C   0  0  2  0  0  0
   20.1360   -7.0380    0.0000 C   0  0  2  0  0  0
   20.1360   -7.8630    0.0000 C   0  0
   19.4210   -5.8000    0.0000 C   0  0
   16.3950  -11.7240    0.0000 O   0  0
   17.9640  -12.2340    0.0000 C   0  0
   16.9250  -12.7640    0.0000 C   0  0
 25  1  1  6
 26  2  1  1
  3  4  1  0
  3  5  1  0
  3  8  1  6
  3 11  1  1
  4  6  1  1
  4  9  1  0
  5  7  1  1
  5 10  1  0
  6  7  1  0
  8 12  1  0
  9 14  1  1
  9 15  1  0
 10 13  1  0
 10 16  2  0
 12 13  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  1  0
 19 23  1  6
 20 22  1  0
 20 24  1  0
 21 29  1  0
 21 30  1  0
 21 31  1  0
 22 25  1  0
 24 26  1  0
 24 28  2  0
 25 27  1  0
 26 27  1  0
M  END
> <Synonyms>
Ercalcitriol
LMST03010042

> <Source_Id>
HMDB06225
LMST03010042

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ercalcitriol

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
13435

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
   19.0800   -8.0700    0.0000 O   0  0
   20.2070   -8.5930    0.0000 O   0  0
   16.7300   -5.2790    0.0000 O   0  0
   16.1360   -8.0740    0.0000 C   0  0  2  0  0  0
   16.2220   -8.8940    0.0000 C   0  0
   15.3290   -7.9020    0.0000 C   0  0
   15.4680   -9.2300    0.0000 C   0  0
   14.9160   -8.6170    0.0000 C   0  0
   16.6880   -7.4610    0.0000 C   0  0
   16.9360   -9.3070    0.0000 C   0  0  1  0  0  0
   15.0740   -7.1180    0.0000 C   0  0
   16.9200   -8.3290    0.0000 C   0  0
   16.4330   -6.6760    0.0000 C   0  0
   15.6260   -6.5050    0.0000 C   0  0
   17.6510   -8.8940    0.0000 C   0  0
   16.9360  -10.1320    0.0000 C   0  0
   14.2670   -6.9460    0.0000 C   0  0
   18.3650   -9.3070    0.0000 C   0  0
   19.0800   -8.8940    0.0000 C   0  0  2  0  0  0
   14.0120   -6.1620    0.0000 C   0  0
   19.7940   -9.3070    0.0000 C   0  0
   14.5640   -5.5490    0.0000 C   0  0
   19.3820  -10.0220    0.0000 C   0  0
   20.5090   -9.7200    0.0000 C   0  0
   15.3710   -5.7200    0.0000 C   0  0
   14.3090   -4.7640    0.0000 C   0  0
   15.9230   -5.1070    0.0000 C   0  0  2  0  0  0
   14.8610   -4.1510    0.0000 C   0  0
   15.6680   -4.3220    0.0000 C   0  0
   13.5020   -4.5920    0.0000 C   0  0
 19  1  1  1
  2 21  1  0
 27  3  1  6
  4  5  1  0
  4  6  1  0
  4  9  1  6
  4 12  1  1
  5  7  1  0
  5 10  1  0
  6  8  1  0
  6 11  1  0
  7  8  1  0
  9 13  1  0
 10 15  1  0
 10 16  1  1
 11 14  1  0
 11 17  2  0
 13 14  1  0
 15 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 25 27  1  0
 26 28  1  0
 26 30  2  0
 27 29  1  0
 28 29  1  0
M  END
> <Synonyms>
24R,25-Dihydroxyvitamin D3

> <Source_Id>
HMDB06226

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
24R,25-Dihydroxyvitamin D3

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)O)C1CCC2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
13436

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
   19.4030   -8.7550    0.0000 O   0  0
   20.8320   -6.2800    0.0000 O   0  0
   16.5450   -8.7550    0.0000 C   0  0  2  0  0  0
   15.7600   -9.0100    0.0000 C   0  0  2  0  0  0
   16.5450   -7.9300    0.0000 C   0  0  1  0  0  0
   15.2760   -8.3420    0.0000 C   0  0
   15.7600   -7.6750    0.0000 C   0  0
   17.2600   -9.1670    0.0000 C   0  0
   15.5060   -9.7940    0.0000 C   0  0  2  0  0  0
   17.2600   -7.5170    0.0000 C   0  0
   16.4590   -9.5750    0.0000 C   0  0
   17.9740   -8.7550    0.0000 C   0  0
   17.9740   -7.9300    0.0000 C   0  0
   14.6990   -9.9660    0.0000 C   0  0
   16.0580  -10.4080    0.0000 C   0  0
   17.2600   -6.6920    0.0000 C   0  0
   16.8650  -10.2360    0.0000 C   0  0
   17.9740   -6.2800    0.0000 C   0  0
   17.4170  -10.8490    0.0000 C   0  0  1  0  0  0
   18.6880   -6.6920    0.0000 C   0  0
   18.6880   -7.5170    0.0000 C   0  0
   19.4030   -6.2800    0.0000 C   0  0
   19.4030   -7.9300    0.0000 C   0  0  2  0  0  0
   20.1180   -6.6920    0.0000 C   0  0  2  0  0  0
   20.1180   -7.5170    0.0000 C   0  0
   19.4030   -5.4550    0.0000 C   0  0
   16.8040  -11.4010    0.0000 C   0  0
   18.0300  -10.2970    0.0000 C   0  0
   17.9690  -11.4620    0.0000 O   0  0
   17.3560  -12.0140    0.0000 C   0  0
   16.1900  -11.9530    0.0000 O   0  0
   16.2520  -10.7880    0.0000 C   0  0
 23  1  1  6
 24  2  1  1
  3  4  1  0
  3  5  1  0
  3  8  1  6
  3 11  1  1
  4  6  1  1
  4  9  1  0
  5  7  1  1
  5 10  1  0
  6  7  1  0
  8 12  1  0
  9 14  1  1
  9 15  1  0
 10 13  1  0
 10 16  2  0
 12 13  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 27  1  0
 19 28  1  6
 19 29  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 22 26  2  0
 23 25  1  0
 24 25  1  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
M  END
> <Synonyms>
1-a,24R,25-Trihydroxyvitamin D2

> <Source_Id>
HMDB06227

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-a,24R,25-Trihydroxyvitamin D2

> <Canonical_Smiles>
C[C@H](\C=C\[C@@](C)(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
13437

> <Molecular_Formula>
C28H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   19.0970   -8.2890    0.0000 O   0  0
   16.7480   -5.4980    0.0000 O   0  0
   14.6240   -3.5850    0.0000 O   0  0
   16.1530   -8.2930    0.0000 C   0  0  2  0  0  0
   16.2400   -9.1140    0.0000 C   0  0  2  0  0  0
   15.3460   -8.1220    0.0000 C   0  0  1  0  0  0
   15.4860   -9.4490    0.0000 C   0  0
   14.9340   -8.8360    0.0000 C   0  0
   16.7050   -7.6800    0.0000 C   0  0
   16.9540   -9.5260    0.0000 C   0  0  1  0  0  0
   15.0910   -7.3370    0.0000 C   0  0
   16.9380   -8.5480    0.0000 C   0  0
   16.4500   -6.8950    0.0000 C   0  0
   15.6430   -6.7240    0.0000 C   0  0
   17.6680   -9.1140    0.0000 C   0  0
   16.9540  -10.3510    0.0000 C   0  0
   14.2840   -7.1650    0.0000 C   0  0
   18.3830   -9.5260    0.0000 C   0  0
   19.0970   -9.1140    0.0000 C   0  0  2  0  0  0
   14.0300   -6.3810    0.0000 C   0  0
   19.8120   -9.5260    0.0000 C   0  0
   14.5820   -5.7680    0.0000 C   0  0
   15.3880   -5.9390    0.0000 C   0  0
   14.3270   -4.9830    0.0000 C   0  0
   15.9400   -5.3260    0.0000 C   0  0  2  0  0  0
   14.8790   -4.3700    0.0000 C   0  0  2  0  0  0
   15.6860   -4.5420    0.0000 C   0  0
   13.5200   -4.8120    0.0000 C   0  0
   19.3990  -10.2410    0.0000 O   0  0
   20.2240   -8.8120    0.0000 C   0  0
   20.5260   -9.9390    0.0000 C   0  0
 19  1  1  1
 25  2  1  6
 26  3  1  1
  4  5  1  0
  4  6  1  0
  4  9  1  6
  4 12  1  1
  5  7  1  1
  5 10  1  0
  6  8  1  1
  6 11  1  0
  7  8  1  0
  9 13  1  0
 10 15  1  0
 10 16  1  1
 11 14  1  0
 11 17  2  0
 13 14  1  0
 15 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  2  0
 21 29  1  0
 21 30  1  0
 21 31  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 24 28  2  0
 25 27  1  0
 26 27  1  0
M  END
> <Synonyms>
24-Hydroxycalcitriol

> <Source_Id>
HMDB06228

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
24-Hydroxycalcitriol

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
13438

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 36 36  0  0  1  0            999 V2000
    0.3340   -2.2650    0.0000 O   0  0
   -0.3800   -1.8530    0.0000 C   0  0
   -1.0950   -2.2650    0.0000 C   0  0
   -1.8100   -1.8530    0.0000 C   0  0
   -1.8100   -1.0280    0.0000 C   0  0
   -1.0950   -0.6150    0.0000 C   0  0
   -0.3800   -1.0280    0.0000 C   0  0
    0.3340   -0.6150    0.0000 O   0  0
    1.0480   -1.8530    0.0000 P   0  0
    0.6360   -1.1380    0.0000 O   0  0
    1.4610   -2.5670    0.0000 O   0  0
    1.7630   -1.4400    0.0000 O   0  0
    2.4770   -1.8530    0.0000 P   0  0
    2.0650   -2.5670    0.0000 O   0  0
    2.8900   -1.1380    0.0000 O   0  0
    3.1920   -2.2650    0.0000 O   0  0
   -0.3800   -3.5030    0.0000 P   0  0
   -0.7930   -4.2170    0.0000 O   0  0
   -1.0950   -3.0900    0.0000 O   0  0
    0.3340   -3.9150    0.0000 O   0  0
    0.0320   -2.7880    0.0000 O   0  0
   -2.5240   -3.0900    0.0000 P   0  0
   -3.3490   -3.0900    0.0000 O   0  0
   -2.5240   -2.2650    0.0000 O   0  0
   -2.5240   -3.9150    0.0000 O   0  0
   -1.6990   -3.0900    0.0000 O   0  0
   -3.2380   -1.0280    0.0000 P   0  0
   -3.6510   -0.3130    0.0000 O   0  0
   -2.5240   -0.6150    0.0000 O   0  0
   -3.9530   -1.4400    0.0000 O   0  0
   -2.8260   -1.7420    0.0000 O   0  0
   -1.8100    0.6220    0.0000 P   0  0
   -1.3970    1.3370    0.0000 O   0  0
   -1.0950    0.2100    0.0000 O   0  0
   -2.5240    1.0350    0.0000 O   0  0
   -2.2220   -0.0920    0.0000 O   0  0
  1  2  1  0
  1  9  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 29  1  0
  6  7  1  0
  6 34  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 32 36  1  0
M  END
> <Synonyms>
Diphosphoinositol tetrakisphosphate

> <Source_Id>
HMDB06230

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Diphosphoinositol tetrakisphosphate

> <Canonical_Smiles>
OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O

> <MMDid>
13439

> <Molecular_Formula>
C6H18O24P6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.861382

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   10.5610   -4.3910    0.0000 C   0  0
    9.8470   -4.8040    0.0000 C   0  0
    9.1320   -4.3910    0.0000 C   0  0
    8.4180   -4.8040    0.0000 C   0  0
    7.7030   -4.3910    0.0000 O   0  0
    8.4180   -5.6280    0.0000 N   0  0
   11.2760   -4.8040    0.0000 C   0  0
   11.9900   -4.3910    0.0000 C   0  0
   12.7050   -4.8040    0.0000 C   0  0
   13.4190   -4.3910    0.0000 C   0  0
   14.1340   -4.8040    0.0000 S   0  0
   14.8480   -4.3910    0.0000 C   0  0
   15.5620   -4.8040    0.0000 N   0  0
   11.9900   -3.5660    0.0000 S   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Synonyms>
S-aminomethyldihydrolipoamide

> <Source_Id>
HMDB06239

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-aminomethyldihydrolipoamide

> <Canonical_Smiles>
NCSCCC(S)CCCCC(=O)N

> <MMDid>
13440

> <Molecular_Formula>
C9H20N2OS2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.101705

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
   15.9610  -12.7770    0.0000 C   0  0
   15.6260  -13.5300    0.0000 C   0  0
   16.1100  -14.1980    0.0000 C   0  0
   16.9310  -14.1120    0.0000 C   0  0
   17.2660  -13.3580    0.0000 C   0  0
   16.7820  -12.6900    0.0000 C   0  0
   15.4760  -12.1090    0.0000 N   0  0
   15.7310  -11.3250    0.0000 N   0  0
   14.6510  -12.1090    0.0000 C   0  0
   14.3960  -11.3250    0.0000 C   0  0
   15.0640  -10.8400    0.0000 C   0  0
   15.0640  -10.0150    0.0000 C   0  0
   14.1660  -12.7770    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
  9 13  2  0
 10 11  2  0
 11 12  1  0
M  END
> <Synonyms>
Demethylated antipyrine
demethylated antipyrine

> <Source_Id>
HMDB06240
M_dmantipyrine_c

> <Source>
HMDB
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Demethylated antipyrine

> <Canonical_Smiles>
CC1=CC(=O)N(N1)c2ccccc2

> <MMDid>
13441

> <Molecular_Formula>
C10H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.079313

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   28.7240  -10.9380    0.0000 C   0  0
   29.5210  -11.1520    0.0000 C   0  0
   28.1410  -11.5220    0.0000 C   0  0
   28.3540  -12.3190    0.0000 N   0  0
   29.1510  -12.5320    0.0000 C   0  0
   29.7340  -11.9490    0.0000 N   0  0
   28.6810  -10.1140    0.0000 N   0  0
   29.4510   -9.8190    0.0000 C   0  0
   29.9700  -10.4600    0.0000 N   0  0
   27.3440  -11.3080    0.0000 N   0  0
   31.2440   -9.7250    0.0000 C   0  0  1  0  0  0
   32.0400   -9.9390    0.0000 C   0  0
   32.0840  -10.7620    0.0000 C   0  0  2  0  0  0
   31.3130  -11.0580    0.0000 O   0  0
   30.7940  -10.4170    0.0000 C   0  0  1  0  0  0
   30.9480   -8.9550    0.0000 O   0  0
   32.6820   -9.4200    0.0000 O   0  0
   32.7760  -11.2120    0.0000 C   0  0
   33.5110  -10.8370    0.0000 O   0  0
   33.4520   -9.7150    0.0000 P   0  0
   34.2220  -10.0110    0.0000 O   0  0
   33.7480   -8.9450    0.0000 O   0  0
   33.1560  -10.4850    0.0000 O   0  0
   34.2020  -11.2870    0.0000 P   0  0
   33.7530  -11.9790    0.0000 O   0  0
   34.8940  -11.7360    0.0000 O   0  0
   34.6520  -10.5950    0.0000 O   0  0
   35.6300  -11.3620    0.0000 P   0  0
   35.2550  -10.6270    0.0000 O   0  0
   36.3650  -10.9870    0.0000 O   0  0
   36.0040  -12.0970    0.0000 O   0  0
   44.2350  -10.9870    0.0000 C   0  0
   43.4990  -11.3620    0.0000 C   0  0
   42.8080  -10.9120    0.0000 N   0  0
   42.0720  -11.2870    0.0000 C   0  0
   41.3810  -10.8370    0.0000 C   0  0
   40.6460  -11.2120    0.0000 C   0  0
   39.9540  -10.7620    0.0000 N   0  0
   39.2180  -11.1370    0.0000 C   0  0
   38.5270  -10.6880    0.0000 C   0  0  1  0  0  0
   37.7920  -11.0620    0.0000 C   0  0
   37.0560  -11.4370    0.0000 C   0  0
   38.1660  -11.7970    0.0000 C   0  0
   37.4170  -10.3270    0.0000 C   0  0
   39.1750  -11.9610    0.0000 O   0  0
   38.5700   -9.8640    0.0000 O   0  0
   42.0290  -12.1110    0.0000 O   0  0
   44.9260  -11.4370    0.0000 S   0  0
   46.6130   -6.5680    0.0000 C   0  0
   45.9210   -6.1190    0.0000 C   0  0
   45.1860   -6.4930    0.0000 C   0  0
   45.1430   -7.3170    0.0000 C   0  0
   45.8340   -7.7670    0.0000 C   0  0
   45.7910   -8.5900    0.0000 C   0  0
   46.4830   -9.0400    0.0000 C   0  0
   47.2180   -8.6650    0.0000 C   0  0
   47.2620   -7.8420    0.0000 C   0  0
   47.9970   -7.4670    0.0000 C   0  0
   48.6880   -7.9160    0.0000 C   0  0
   49.4240   -7.5420    0.0000 C   0  0
   50.1150   -7.9910    0.0000 C   0  0
   50.0720   -8.8150    0.0000 C   0  0
   50.7640   -9.2650    0.0000 C   0  0
   50.7210  -10.0880    0.0000 C   0  0
   49.9860  -10.4630    0.0000 C   0  0
   49.9420  -11.2870    0.0000 C   0  0
   49.2070  -11.6610    0.0000 C   0  0
   48.5160  -11.2120    0.0000 C   0  0
   47.7800  -11.5860    0.0000 C   0  0
   47.0880  -11.1370    0.0000 C   0  0
   46.3530  -11.5120    0.0000 C   0  0
   45.6620  -11.0620    0.0000 C   0  0
   45.7050  -10.2380    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  1
 11 12  1  0
 11 15  1  0
 11 16  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 72  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
Tetracosahexaenoyl CoA

> <Source_Id>
HMDB06243

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetracosahexaenoyl CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13442

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    1.9610   -4.3390    0.0000 C   0  0
    1.2470   -4.7510    0.0000 C   0  0
    0.5320   -4.3390    0.0000 C   0  0
   -0.1820   -4.7510    0.0000 C   0  0
   -0.1820   -5.5760    0.0000 C   0  0
   -0.8970   -5.9890    0.0000 C   0  0
   -1.6110   -5.5760    0.0000 C   0  0
   -2.3260   -5.9890    0.0000 C   0  0
   -3.0400   -5.5760    0.0000 C   0  0
   -3.0400   -4.7510    0.0000 C   0  0
   -3.7550   -4.3390    0.0000 C   0  0
   -3.7550   -3.5140    0.0000 C   0  0
   -3.0400   -3.1010    0.0000 C   0  0
   -3.0400   -2.2760    0.0000 C   0  0
   -2.3260   -1.8640    0.0000 C   0  0
   -1.6110   -2.2760    0.0000 C   0  0
   -0.8970   -1.8640    0.0000 C   0  0
   -0.1820   -2.2760    0.0000 C   0  0
    0.5320   -1.8640    0.0000 C   0  0
    1.2470   -2.2760    0.0000 C   0  0
    1.9610   -3.5140    0.0000 O   0  0
    2.6760   -4.7510    0.0000 O   0  0
   -0.1820   -3.1010    0.0000 O   0  0
  1  2  1  0
  1 21  2  0
  1 22  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
M  END
> <Synonyms>
18 hydroxy arachidonic acid

> <Source_Id>
HMDB06245

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
18 hydroxy arachidonic acid

> <Canonical_Smiles>
CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
13443

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    9.0970   -3.7390    0.0000 O   0  0
    9.8110   -2.5020    0.0000 O   0  0
   21.2430   -3.3260    0.0000 C   0  0
   20.5280   -3.7390    0.0000 C   0  0
   21.9570   -3.7390    0.0000 C   0  0
   19.8140   -3.3260    0.0000 C   0  0
   22.6720   -3.3260    0.0000 C   0  0
   19.0990   -3.7390    0.0000 C   0  0
   23.3860   -3.7390    0.0000 C   0  0
   18.3850   -3.3260    0.0000 C   0  0
   24.1010   -3.3260    0.0000 C   0  0
   17.6700   -3.7390    0.0000 C   0  0
   24.8150   -3.7390    0.0000 C   0  0
   16.9560   -3.3260    0.0000 C   0  0
   25.5300   -3.3260    0.0000 C   0  0
   16.2410   -3.7390    0.0000 C   0  0
   26.2440   -3.7390    0.0000 C   0  0
   15.5270   -3.3260    0.0000 C   0  0
   14.8120   -3.7390    0.0000 C   0  0
   14.0980   -3.3260    0.0000 C   0  0
   13.3840   -3.7390    0.0000 C   0  0
   12.6690   -3.3260    0.0000 C   0  0
   11.9550   -3.7390    0.0000 C   0  0
   11.2400   -3.3260    0.0000 C   0  0
   10.5260   -3.7390    0.0000 C   0  0
    9.8110   -3.3260    0.0000 C   0  0
  1 26  1  0
  2 26  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Synonyms>
Tetracosatetraenoic acid n-6

> <Source_Id>
HMDB06246

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetracosatetraenoic acid n-6

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
13444

> <Molecular_Formula>
C24H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.30283

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   15.1350   -2.9290    0.0000 O   0  0
   20.7350   -8.1550    0.0000 O   0  0
   16.6640   -7.6370    0.0000 C   0  0  1  0  0  0
   15.8570   -7.4650    0.0000 C   0  0
   15.6020   -6.6810    0.0000 C   0  0  1  0  0  0
   16.1540   -6.0680    0.0000 C   0  0
   16.7500   -8.4570    0.0000 C   0  0
   17.2160   -7.0240    0.0000 C   0  0
   15.9000   -5.2830    0.0000 C   0  0  2  0  0  0
   15.4450   -8.1800    0.0000 C   0  0
   16.9610   -6.2390    0.0000 C   0  0
   15.9970   -8.7930    0.0000 C   0  0
   14.7950   -6.5090    0.0000 C   0  0
   17.4650   -8.8700    0.0000 C   0  0  1  0  0  0
   17.4490   -7.8920    0.0000 C   0  0
   15.0920   -5.1110    0.0000 C   0  0
   16.4520   -4.6700    0.0000 C   0  0
   14.5400   -5.7240    0.0000 C   0  0
   16.7060   -5.4540    0.0000 C   0  0
   14.8380   -4.3270    0.0000 C   0  0
   16.1970   -3.8850    0.0000 C   0  0
   18.1800   -8.4570    0.0000 C   0  0
   15.3900   -3.7140    0.0000 C   0  0  2  0  0  0
   17.4650   -9.6950    0.0000 C   0  0
   18.8940   -8.8700    0.0000 C   0  0
   19.6080   -8.4570    0.0000 C   0  0
   20.3230   -8.8700    0.0000 C   0  0
   19.9100   -9.5840    0.0000 C   0  0
   21.0370   -9.2820    0.0000 C   0  0
 23  1  1  1
  2 27  1  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  0
  7 12  1  0
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  1
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Synonyms>
25-Hydroxycholesterol

> <Source_Id>
HMDB06247

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25-Hydroxycholesterol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
13445

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    0.6240   -1.4680    0.0000 C   0  0
    2.0530   -1.4680    0.0000 N   0  0
    1.3380   -1.0550    0.0000 C   0  0  1  0  0  0
    1.3380   -0.2300    0.0000 C   0  0
   -0.0900   -1.0550    0.0000 O   0  0
    0.6240   -2.2930    0.0000 O   0  0
    5.6250   -1.0550    0.0000 C   0  0
    4.9110   -2.2930    0.0000 N   0  0
    4.9110   -1.4680    0.0000 C   0  0  1  0  0  0
    4.1960   -1.0550    0.0000 C   0  0
    3.4820   -1.4680    0.0000 C   0  0
    2.7670   -1.0550    0.0000 C   0  0
    2.7670   -0.2300    0.0000 O   0  0
    5.6250   -0.2300    0.0000 O   0  0
    6.3400   -1.4680    0.0000 O   0  0
  1  3  1  0
  1  5  2  0
  1  6  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  6
  7  9  1  0
  7 14  2  0
  7 15  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
M  END
> <Synonyms>
5-L-Glutamyl-L-alanine

> <Source_Id>
HMDB06248

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-L-Glutamyl-L-alanine

> <Canonical_Smiles>
C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
13446

> <Molecular_Formula>
C8H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.090273

$$$$

  SciTegic01210910592D

 60 60  0  0  0  0            999 V2000
   24.2110   -5.2210    0.0000 O   0  0
   21.3530   -7.6960    0.0000 O   0  0
   20.6380   -6.4580    0.0000 O   0  0
   29.9260    7.1540    0.0000 C   0  0
   28.4970    4.6790    0.0000 C   0  0
   31.3550    9.6290    0.0000 C   0  0
   29.9260    7.9790    0.0000 C   0  0
   28.4970    5.5040    0.0000 C   0  0
   27.0680    2.2040    0.0000 C   0  0
   31.3550   10.4540    0.0000 C   0  0
   27.0680    3.0290    0.0000 C   0  0
   32.7840   12.1040    0.0000 C   0  0
   29.2120    6.7420    0.0000 C   0  0
   30.6410    9.2160    0.0000 C   0  0
   27.7830    4.2660    0.0000 C   0  0
   32.7840   12.9290    0.0000 C   0  0
   32.0700   11.6920    0.0000 C   0  0
   26.3540    1.7920    0.0000 C   0  0
   25.6400    0.5540    0.0000 C   0  0
   25.6400   -0.2710    0.0000 C   0  0
   29.2120    5.9160    0.0000 C   0  0
   30.6410    8.3920    0.0000 C   0  0
   27.7830    3.4420    0.0000 C   0  0
   32.0700   10.8660    0.0000 C   0  0
   34.2130   14.5790    0.0000 C   0  0
   33.4990   14.1660    0.0000 C   0  0
   26.3540    0.9660    0.0000 C   0  0
   24.9250   -0.6840    0.0000 C   0  0
   33.4990   13.3420    0.0000 C   0  0
   34.2130   15.4040    0.0000 C   0  0
   24.2110   -1.9210    0.0000 C   0  0
   24.2110   -2.7460    0.0000 C   0  0
   24.9250   -1.5080    0.0000 C   0  0
   28.4970    7.1540    0.0000 C   0  0
   29.9260    9.6290    0.0000 C   0  0
   27.0680    4.6790    0.0000 C   0  0
   31.3550   12.1040    0.0000 C   0  0
   25.6400    2.2040    0.0000 C   0  0
   34.9280   15.8160    0.0000 C   0  0
   34.9280   16.6420    0.0000 C   0  0
   23.4960   -3.1580    0.0000 C   0  0
   35.6420   17.0540    0.0000 C   0  0
   32.7840   14.5790    0.0000 C   0  0
   24.2110   -0.2710    0.0000 C   0  0
   35.6420   17.8790    0.0000 C   0  0
   23.4960   -3.9840    0.0000 C   0  0
   22.7820   -4.3960    0.0000 C   0  0
   34.2130   17.0540    0.0000 C   0  0
   22.7820   -2.7460    0.0000 C   0  0
   22.7820   -5.2210    0.0000 C   0  0
   36.3570   18.2920    0.0000 C   0  0
   36.3570   19.1160    0.0000 C   0  0
   23.4960   -5.6340    0.0000 C   0  0
   22.0670   -5.6340    0.0000 C   0  0
   22.0670   -6.4580    0.0000 C   0  0
   23.4960   -6.4580    0.0000 C   0  0
   37.0710   19.5290    0.0000 C   0  0
   35.6420   19.5290    0.0000 C   0  0
   22.7820   -6.8710    0.0000 C   0  0
   21.3530   -6.8710    0.0000 C   0  0
  1 53  1  0
  2 60  1  0
  3 60  2  0
  4  7  1  0
  4 13  1  0
  5  8  1  0
  5 15  1  0
  6 10  1  0
  6 14  1  0
  7 22  1  0
  8 21  1  0
  9 11  1  0
  9 18  1  0
 10 24  1  0
 11 23  1  0
 12 16  1  0
 12 17  1  0
 13 21  2  0
 13 34  1  0
 14 22  2  0
 14 35  1  0
 15 23  2  0
 15 36  1  0
 16 29  1  0
 17 24  2  0
 17 37  1  0
 18 27  2  0
 18 38  1  0
 19 20  1  0
 19 27  1  0
 20 28  1  0
 25 26  1  0
 25 30  1  0
 26 29  2  0
 26 43  1  0
 28 33  2  0
 28 44  1  0
 30 39  1  0
 31 32  1  0
 31 33  1  0
 32 41  1  0
 39 40  2  0
 40 42  1  0
 40 48  1  0
 41 46  2  0
 41 49  1  0
 42 45  1  0
 45 51  1  0
 46 47  1  0
 47 50  1  0
 50 53  2  0
 50 54  1  0
 51 52  2  0
 52 57  1  0
 52 58  1  0
 53 56  1  0
 54 55  2  0
 55 59  1  0
 55 60  1  0
 56 59  2  0
M  END
> <Synonyms>
3-Decaprenyl-4-hydroxybenzoic acid

> <Source_Id>
HMDB06251

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Decaprenyl-4-hydroxybenzoic acid

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\Cc1cc(ccc1O)C(=O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
13447

> <Molecular_Formula>
C57H86O3

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.657695

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   14.9360   -8.9390    0.0000 O   0  0
    7.0770   -6.8760    0.0000 O   0  0
    7.7920   -5.6390    0.0000 O   0  0
   14.9360   -6.4640    0.0000 C   0  0
   15.6510   -6.8760    0.0000 C   0  0
   15.6510   -7.7010    0.0000 C   0  0
   14.2220   -6.8760    0.0000 C   0  0
   14.9360   -8.1140    0.0000 C   0  0
   14.2220   -7.7010    0.0000 C   0  0
   15.3240   -5.7350    0.0000 C   0  0
   14.5490   -5.7350    0.0000 C   0  0
   13.5070   -6.4640    0.0000 C   0  0
   13.5070   -8.1140    0.0000 C   0  0
   12.7930   -6.8760    0.0000 C   0  0
   12.0780   -6.4640    0.0000 C   0  0
   12.0780   -5.6390    0.0000 C   0  0
   11.3640   -6.8760    0.0000 C   0  0
   10.6500   -6.4640    0.0000 C   0  0
    9.9350   -6.8760    0.0000 C   0  0
    9.2210   -6.4640    0.0000 C   0  0
    9.2210   -5.6390    0.0000 C   0  0
    8.5060   -6.8760    0.0000 C   0  0
    7.7920   -6.4640    0.0000 C   0  0
  1  8  1  0
  2 23  1  0
  3 23  2  0
  4  5  1  0
  4  7  1  0
  4 10  1  0
  4 11  1  0
  5  6  1  0
  6  8  1  0
  7  9  2  0
  7 12  1  0
  8  9  1  0
  9 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
M  END
> <Synonyms>
4-Hydroxyretinoic acid
LMPR01090025

> <Source_Id>
HMDB06254
LMPR01090025

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyretinoic acid

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(C)C(O)CCC1(C)C

> <MMDid>
13448

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   17.3140   -8.6810    0.0000 C   0  0
   20.1720   -8.6810    0.0000 C   0  0
   23.5090   -8.4550    0.0000 C   0  0
   21.0270   -9.0310    0.0000 C   0  0
   18.7430   -9.5060    0.0000 C   0  0
   18.0280   -9.9180    0.0000 C   0  0
   19.4570   -9.9180    0.0000 C   0  0
   20.9730  -10.7390    0.0000 C   0  0
   21.7800  -10.9100    0.0000 C   0  0
   25.1230   -8.1120    0.0000 C   0  0
   24.3160   -8.2840    0.0000 C   0  0
   25.4200   -9.5100    0.0000 C   0  0
   24.3580  -10.4660    0.0000 C   0  0
   22.7020   -8.6270    0.0000 C   0  0
   16.6000   -9.9180    0.0000 C   0  0
   17.3140   -9.5060    0.0000 C   0  0
   20.1720   -9.5060    0.0000 C   0  0  2  0  0  0
   24.6130   -9.6810    0.0000 C   0  0  1  0  0  0
   25.6750   -8.7250    0.0000 C   0  0  2  0  0  0
   20.8860   -9.9180    0.0000 C   0  0
   22.1920  -10.1960    0.0000 C   0  0  1  0  0  0
   23.2540   -9.2400    0.0000 C   0  0  1  0  0  0
   23.5510  -10.6380    0.0000 C   0  0  2  0  0  0
   21.8950   -8.7980    0.0000 C   0  0  1  0  0  0
   22.9990  -10.0240    0.0000 C   0  0  1  0  0  0
   24.0610   -9.0680    0.0000 C   0  0  2  0  0  0
   21.6400   -9.5830    0.0000 C   0  0  1  0  0  0
   15.8850   -9.5060    0.0000 O   0  0
   26.4820   -8.5540    0.0000 O   0  0
   23.2960  -11.4220    0.0000 O   0  0
   21.3430   -8.1850    0.0000 O   0  0
  1 16  1  0
 17  2  1  1
 26  3  1  6
 27  4  1  6
  5  6  1  0
  5  7  1  0
  6 16  1  0
  7 17  1  0
  8  9  1  0
  8 20  1  0
 21  9  1  6
 10 11  1  0
 10 19  1  0
 26 11  1  1
 18 12  1  1
 12 19  1  0
 13 18  1  0
 13 23  1  0
 22 14  1  6
 14 24  1  0
 15 16  1  0
 15 28  2  0
 17 20  1  0
 18 26  1  0
 19 29  1  1
 20 27  1  0
 21 25  1  0
 21 27  1  0
 22 25  1  0
 22 26  1  0
 25 23  1  1
 23 30  1  1
 24 27  1  0
 24 31  1  1
M  END
> <Synonyms>
3a,7a,12a-Trihydroxy-5b-cholestan-26-al

> <Source_Id>
HMDB06263

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a,12a-Trihydroxy-5b-cholestan-26-al

> <Canonical_Smiles>
CC(CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O

> <MMDid>
13449

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   11.9610   -4.9380    0.0000 C   0  0  2  0  0  0
   11.2470   -5.3510    0.0000 C   0  0  2  0  0  0
   11.9610   -4.1130    0.0000 O   0  0
   12.6760   -5.3510    0.0000 C   0  0  1  0  0  0
   10.5320   -4.9380    0.0000 C   0  0  1  0  0  0
   11.2470   -6.1760    0.0000 N   0  0
   11.2470   -3.7010    0.0000 C   0  0
   13.3900   -4.9380    0.0000 C   0  0  1  0  0  0
   12.6760   -6.1760    0.0000 O   0  0
   10.5320   -4.1130    0.0000 C   0  0
    9.8180   -5.3510    0.0000 O   0  0
   11.9610   -6.5880    0.0000 C   0  0
   11.7770   -3.0690    0.0000 C   0  0
   10.7160   -3.0690    0.0000 O   0  0
   14.1050   -5.3510    0.0000 C   0  0
   13.3900   -4.1130    0.0000 O   0  0
   12.7820   -6.6750    0.0000 C   0  0
   11.9610   -7.4130    0.0000 O   0  0
   11.4950   -2.2940    0.0000 O   0  0
   12.5900   -3.2120    0.0000 O   0  0
   14.8190   -4.9380    0.0000 O   0  0
   15.5340   -5.3510    0.0000 P   0  0
   15.1210   -6.0650    0.0000 O   0  0
   15.9460   -4.6360    0.0000 O   0  0
   16.2480   -5.7630    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  4  9  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 10  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  6
 12 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Synonyms>
N-Acetylneuraminate 9-phosphate

> <Source_Id>
HMDB06268

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylneuraminate 9-phosphate

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)CC(O)(O[C@@H]1[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O

> <MMDid>
13450

> <Molecular_Formula>
C11H20NO12P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.072316

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   21.0410   -3.5280    0.0000 O   0  0
   21.7560   -4.7660    0.0000 O   0  0
   18.1830   -4.3530    0.0000 C   0  0
   17.4690   -4.7660    0.0000 C   0  0
   18.8980   -4.7660    0.0000 C   0  0
   16.7540   -4.3530    0.0000 C   0  0
   19.6120   -4.3530    0.0000 C   0  0
   16.0400   -4.7660    0.0000 C   0  0
   20.3270   -4.7660    0.0000 C   0  0
   12.4680   -6.8280    0.0000 C   0  0
   11.7530   -7.2410    0.0000 C   0  0
   15.3250   -4.3530    0.0000 C   0  0
   12.4680   -6.0030    0.0000 C   0  0
   11.7530   -8.0660    0.0000 C   0  0
   14.6110   -4.7660    0.0000 C   0  0
   13.8960   -4.3530    0.0000 C   0  0
   13.1820   -5.5910    0.0000 C   0  0
   21.0410   -4.3530    0.0000 C   0  0
   13.1820   -4.7660    0.0000 C   0  0
   11.0380   -8.4780    0.0000 C   0  0
  1 18  1  0
  2 18  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 12  1  0
  9 18  1  0
 10 11  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 17  1  0
 14 20  1  0
 15 16  1  0
 16 19  1  0
 17 19  2  0
M  END
> <Synonyms>
Linoelaidic acid
LMFA01030123

> <Source_Id>
HMDB06270
LMFA01030123

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Linoelaidic acid

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)O

> <MMDid>
13451

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    1.3280   -1.0800    0.0000 C   0  0
    1.6080   -1.8560    0.0000 C   0  0
    2.4200   -2.0010    0.0000 C   0  0
    0.5150   -0.9350    0.0000 O   0  0
    1.8590   -0.4490    0.0000 C   0  0
    2.6720   -0.5940    0.0000 C   0  0  2  0  0  0
    3.2030    0.0360    0.0000 C   0  0
    4.0150   -0.1090    0.0000 C   0  0
    4.2960   -0.8850    0.0000 C   0  0  1  0  0  0
    5.1080   -1.0300    0.0000 C   0  0  2  0  0  0
    5.7590   -0.5240    0.0000 C   0  0
    6.4420   -0.9870    0.0000 C   0  0
    6.2130   -1.7790    0.0000 C   0  0  1  0  0  0
    5.3880   -1.8060    0.0000 C   0  0  2  0  0  0
    5.7480   -2.5480    0.0000 C   0  0
    4.8560   -2.4370    0.0000 C   0  0
    4.0440   -2.2920    0.0000 C   0  0
    3.7640   -1.5160    0.0000 C   0  0  2  0  0  0
    2.9520   -1.3700    0.0000 C   0  0  1  0  0  0
    3.2320   -2.1460    0.0000 C   0  0
    7.5360   -2.3180    0.0000 S   0  0
    7.6490   -3.1350    0.0000 O   0  0
    8.3540   -2.2050    0.0000 O   0  0
    6.7190   -2.4310    0.0000 O   0  0
    7.4240   -1.5000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  1  5  1  0
  2  3  1  0
 19  3  1  1
  6  5  1  6
  6  7  1  0
  6 19  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 18  1  0
 10 11  1  6
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  6
 14 15  1  6
 14 16  1  1
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 21 22  2  0
 21 23  2  0
 21 24  1  0
 21 25  1  0
M  END
> <Synonyms>
5a-Dihydrotestosterone sulfate

> <Source_Id>
HMDB06278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5a-Dihydrotestosterone sulfate

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]34)OS(=O)(=O)O

> <MMDid>
13452

> <Molecular_Formula>
C19H30O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.181396

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   16.3480   -5.5160    0.0000 C   0  0  1  0  0  0
   16.0930   -4.7320    0.0000 C   0  0  1  0  0  0
   17.1550   -5.6880    0.0000 C   0  0  1  0  0  0
   15.9360   -6.2310    0.0000 C   0  0
   16.6450   -4.1190    0.0000 C   0  0  1  0  0  0
   15.2860   -4.5600    0.0000 C   0  0  1  0  0  0
   17.2410   -6.5080    0.0000 C   0  0
   17.7070   -5.0750    0.0000 C   0  0
   17.9400   -5.9430    0.0000 C   0  0
   16.4880   -6.8440    0.0000 C   0  0
   16.3900   -3.3340    0.0000 C   0  0  2  0  0  0
   17.4520   -4.2900    0.0000 C   0  0
   15.0310   -3.7760    0.0000 C   0  0
   17.9560   -6.9210    0.0000 C   0  0  1  0  0  0
   15.5830   -3.1630    0.0000 C   0  0
   16.9420   -2.7210    0.0000 C   0  0
   17.1970   -3.5060    0.0000 C   0  0
   18.6700   -6.5080    0.0000 C   0  0
   17.9560   -7.7460    0.0000 C   0  0
   15.3280   -2.3780    0.0000 C   0  0
   16.6870   -1.9360    0.0000 C   0  0
   19.3850   -6.9210    0.0000 C   0  0
   15.8800   -1.7650    0.0000 C   0  0  2  0  0  0
   20.0990   -6.5080    0.0000 C   0  0
   15.6260   -0.9800    0.0000 O   0  0
   20.8140   -6.9210    0.0000 C   0  0
   20.4010   -7.6360    0.0000 C   0  0
   21.2260   -6.2070    0.0000 C   0  0
   21.5280   -7.3340    0.0000 O   0  0
   14.7340   -5.1740    0.0000 O   0  0
  2  1  1  6
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  6 30  1  6
  7 10  1  0
  7 14  1  0
  8 12  1  0
 11 15  1  0
 11 16  1  6
 11 17  1  1
 13 15  2  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Synonyms>
7-a,25-Dihydroxycholesterol

> <Source_Id>
HMDB06280

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7-a,25-Dihydroxycholesterol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13453

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   -0.8770   -3.4990    0.0000 C   0  0  1  0  0  0
   -1.6610   -3.7540    0.0000 C   0  0  1  0  0  0
   -0.7050   -2.6920    0.0000 C   0  0  1  0  0  0
   -0.1620   -3.9110    0.0000 C   0  0
   -2.2740   -3.2020    0.0000 C   0  0  1  0  0  0
   -1.8330   -4.5600    0.0000 C   0  0
    0.1160   -2.6050    0.0000 C   0  0
   -1.3180   -2.1400    0.0000 C   0  0
   -0.4500   -1.9070    0.0000 C   0  0
    0.4510   -3.3590    0.0000 C   0  0
   -3.0590   -3.4560    0.0000 C   0  0  2  0  0  0
   -2.1030   -2.3940    0.0000 C   0  0
   -2.6170   -4.8150    0.0000 C   0  0
    0.5280   -1.8910    0.0000 C   0  0  2  0  0  0
   -3.2300   -4.2630    0.0000 C   0  0
   -3.6720   -2.9040    0.0000 C   0  0
   -2.8870   -2.6500    0.0000 C   0  0
    1.2420   -2.3030    0.0000 C   0  0
   -0.1860   -1.4780    0.0000 C   0  0
    0.9400   -1.1760    0.0000 O   0  0
   -4.0150   -4.5180    0.0000 C   0  0
   -4.4570   -3.1590    0.0000 C   0  0
    1.9570   -1.8910    0.0000 C   0  0
   -4.6280   -3.9660    0.0000 C   0  0  2  0  0  0
    2.6710   -2.3030    0.0000 C   0  0
   -5.4130   -4.2210    0.0000 O   0  0
    3.3860   -1.8910    0.0000 C   0  0
    3.3860   -1.0660    0.0000 C   0  0
    4.1000   -2.3030    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 10  1  0
  7 14  1  0
  8 12  1  0
 11 15  1  0
 11 16  1  6
 11 17  1  1
 13 15  2  0
 14 18  1  0
 14 19  1  1
 14 20  1  6
 15 21  1  0
 16 22  1  0
 18 23  1  0
 21 24  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Synonyms>
20a-hydroxy cholesterol

> <Source_Id>
HMDB06283

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
20a-hydroxy cholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@](C)(O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13454

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   14.9500   -8.9330    0.0000 O   0  0
    7.0910   -6.8710    0.0000 O   0  0
    7.8050   -5.6330    0.0000 O   0  0
   14.9500   -6.4580    0.0000 C   0  0
   15.6650   -6.8710    0.0000 C   0  0
   14.2360   -6.8710    0.0000 C   0  0
   15.6650   -7.6960    0.0000 C   0  0
   15.3370   -5.7300    0.0000 C   0  0
   14.5630   -5.7300    0.0000 C   0  0
   14.2360   -7.6960    0.0000 C   0  0
   14.9500   -8.1080    0.0000 C   0  0
   13.5210   -6.4580    0.0000 C   0  0
   13.5210   -8.1080    0.0000 C   0  0
   12.8070   -6.8710    0.0000 C   0  0
   12.0920   -6.4580    0.0000 C   0  0
   12.0920   -5.6330    0.0000 C   0  0
   11.3780   -6.8710    0.0000 C   0  0
   10.6630   -6.4580    0.0000 C   0  0
    9.9490   -6.8710    0.0000 C   0  0
    9.2340   -6.4580    0.0000 C   0  0
    9.2340   -5.6330    0.0000 C   0  0
    8.5200   -6.8710    0.0000 C   0  0
    7.8050   -6.4580    0.0000 C   0  0
  1 11  2  0
  2 23  1  0
  3 23  2  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  4  9  1  0
  5  7  1  0
  6 10  2  0
  6 12  1  0
  7 11  1  0
 10 11  1  0
 10 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
M  END
> <Synonyms>
4-oxo-Retinoic acid
LMPR01090026

> <Source_Id>
HMDB06285
LMPR01090026

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-oxo-Retinoic acid

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(C)C(=O)CCC1(C)C

> <MMDid>
13455

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910592D

 59 55  0  0  0  0            999 V2000
    4.5240   -0.3320    0.0000 P   0  2
    5.0640   -1.1010    0.0000 O   0  5
    5.3050   -0.6250    0.0000 O   0  0
    7.3340    0.3360    0.0000 O   0  0
    3.6140   -0.6570    0.0000 O   0  0
    5.6460   -0.1880    0.0000 O   0  0
    6.7030   -0.3610    0.0000 P   0  0
    6.8840   -1.2190    0.0000 O   0  0
    7.5610   -0.6570    0.0000 O   0  0
    5.1250    0.3650    0.0000 C   0  6
    5.4190    1.1910    0.0000 C   0  0
    5.5110    2.0630    0.0000 C   0  0
    5.1310    2.9380    0.0000 C   0  0
    6.3310    2.2960    0.0000 C   0  0
    4.5550    0.6240    0.0000 C   0  0
    4.5300    1.5040    0.0000 C   0  0
    4.7340    2.3660    0.0000 C   0  0
    4.2760    3.0990    0.0000 C   0  0
    5.6060    2.7000    0.0000 C   0  0
    3.9650    0.4750    0.0000 C   0  0
    3.5260    1.2710    0.0000 C   0  0
    3.1950    2.0880    0.0000 C   0  0
    2.5090    2.5910    0.0000 C   0  0
    3.3160    2.9310    0.0000 C   0  0
    3.6100   -0.0320    0.0000 C   0  0
    2.7960    0.3360    0.0000 C   0  0
    2.0950    0.8320    0.0000 C   0  0
    1.2540    0.8270    0.0000 C   0  0
    1.8400    1.6340    0.0000 C   0  0
    3.9910   -1.1600    0.0000 C   0  0
    3.9160   -2.0700    0.0000 C   0  0
    4.4380   -2.8850    0.0000 C   0  0
    5.2810   -3.1050    0.0000 C   0  0
    3.7880   -3.5550    0.0000 C   0  0
    4.5450   -1.3060    0.0000 C   0  0
    4.5480   -2.1940    0.0000 C   0  0
    3.8680   -2.8560    0.0000 C   0  0
    4.4170   -3.6080    0.0000 C   0  0
    3.0060   -2.9250    0.0000 C   0  0
    6.1250   -0.6970    0.0000 C   0  0
    6.3240    0.1960    0.0000 C   0  0
    6.9350    0.8140    0.0000 C   0  0
    7.8400    0.7730    0.0000 C   0  0
    6.3880    1.4090    0.0000 C   0  0
    7.5020    1.3180    0.0000 C   0  0
    7.5920    2.2320    0.0000 C   0  0
    7.3920    3.0960    0.0000 C   0  0
    7.5480    3.9220    0.0000 C   0  0
    6.6950    3.5740    0.0000 C   0  0
    2.8090   -1.0140    0.0000 C   0  0
    2.0050   -1.2930    0.0000 C   0  0
    1.1630   -1.2410    0.0000 C   0  0
    0.4160   -1.6330    0.0000 C   0  0
    0.7680   -0.5060    0.0000 C   0  0
    8.3320   -1.0140    0.0000 C   0  0
    9.1730   -1.0750    0.0000 C   0  0
    9.7970   -0.4980    0.0000 C   0  0
    9.7790    0.3460    0.0000 C   0  0
   10.5940   -0.7530    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  5  1  0
  1  6  1  0
  1 10  1  0
  1 15  1  0
  1 20  1  0
  3 40  1  0
  4  7  1  0
  4 45  1  0
  5 50  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 55  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
M  CHG  3   1   2   2  -1  10  -2
M  END
> <Synonyms>
All trans decaprenyl diphosphate

> <Source_Id>
HMDB06288

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
All trans decaprenyl diphosphate

> <Canonical_Smiles>
CC=C(C)C.CC=C(C)C.CC=C(C)C.CC(=CCOP(=O)(OCC=C(C)C)O[P+2]([O-])(CC=C(C)C)(CC=C(C)C)([C-2]C=C(C)C)(OCC=C(C)C)OCC=C(C)C)C

> <MMDid>
13456

> <Molecular_Formula>
C50H91O7P2

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
865.623455

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   26.2620  -19.2160    0.0000 C   0  0
   26.8140  -18.6030    0.0000 C   0  0
   26.5170  -20.0010    0.0000 C   0  0
   27.3240  -20.1720    0.0000 N   0  0
   27.8760  -19.5590    0.0000 C   0  0
   27.6210  -18.7740    0.0000 N   0  0
   25.5080  -18.8800    0.0000 N   0  0
   25.5940  -18.0600    0.0000 C   0  0
   26.4010  -17.8880    0.0000 N   0  0
   25.9650  -20.6140    0.0000 N   0  0
   26.3240  -16.4200    0.0000 C   0  0  1  0  0  0
   26.8760  -15.8070    0.0000 C   0  0
   27.6300  -16.1430    0.0000 C   0  0  2  0  0  0
   27.5440  -16.9630    0.0000 O   0  0
   26.7370  -17.1350    0.0000 C   0  0  1  0  0  0
   25.5040  -16.3340    0.0000 O   0  0
   26.7050  -15.0000    0.0000 O   0  0
   28.3450  -15.7300    0.0000 C   0  0
   29.0590  -16.1430    0.0000 O   0  0
   27.3180  -14.4480    0.0000 P   0  0
   26.7660  -13.8350    0.0000 O   0  0
   27.8700  -15.0610    0.0000 O   0  0
   27.9310  -13.8960    0.0000 O   0  0
   29.7740  -15.7300    0.0000 P   0  0
   30.1860  -16.4450    0.0000 O   0  0
   30.4880  -15.3180    0.0000 O   0  0
   29.3610  -15.0160    0.0000 O   0  0
   31.2020  -15.7300    0.0000 P   0  0
   31.6150  -15.0160    0.0000 O   0  0
   31.9170  -16.1430    0.0000 O   0  0
   30.7900  -16.4450    0.0000 O   0  0
   39.7760  -16.5550    0.0000 C   0  0
   39.0620  -16.1430    0.0000 C   0  0
   38.3470  -16.5550    0.0000 N   0  0
   37.6330  -16.1430    0.0000 C   0  0
   36.9180  -16.5550    0.0000 C   0  0
   36.2040  -16.1430    0.0000 C   0  0
   35.4890  -16.5550    0.0000 N   0  0
   34.7750  -16.1430    0.0000 C   0  0
   34.0600  -16.5550    0.0000 C   0  0  1  0  0  0
   33.3460  -16.1430    0.0000 C   0  0
   32.6310  -15.7300    0.0000 C   0  0
   32.9330  -16.8570    0.0000 C   0  0
   33.7580  -15.4280    0.0000 C   0  0
   34.7750  -15.3180    0.0000 O   0  0
   34.0600  -17.3800    0.0000 O   0  0
   37.6330  -15.3180    0.0000 O   0  0
   40.4910  -16.1430    0.0000 S   0  0
   45.4920  -12.4300    0.0000 C   0  0
   46.2060  -12.8430    0.0000 C   0  0
   46.9210  -12.4300    0.0000 C   0  0
   47.6350  -12.8430    0.0000 C   0  0
   47.6350  -13.6680    0.0000 C   0  0
   48.3500  -14.0800    0.0000 C   0  0
   48.3500  -14.9050    0.0000 C   0  0
   47.6350  -15.3180    0.0000 C   0  0
   47.6350  -16.1430    0.0000 C   0  0
   46.9210  -16.5550    0.0000 C   0  0
   46.2060  -16.1430    0.0000 C   0  0
   45.4920  -16.5550    0.0000 C   0  0
   44.7770  -16.1430    0.0000 C   0  0
   44.0630  -16.5550    0.0000 C   0  0
   43.3480  -16.1430    0.0000 C   0  0
   42.6340  -16.5550    0.0000 C   0  0
   41.9200  -16.1430    0.0000 C   0  0
   41.2050  -16.5550    0.0000 C   0  0
   41.2050  -17.3800    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  1
 11 12  1  0
 11 15  1  0
 11 16  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 66  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
Alpha-Linolenoyl-CoA

> <Source_Id>
HMDB06290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Alpha-Linolenoyl-CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13457

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   17.7390   -3.4880    0.0000 O   0  0
   16.3100   -4.3130    0.0000 O   0  0
   18.4540   -5.5510    0.0000 O   0  0
   19.8830   -4.7260    0.0000 O   0  0
   17.7390   -4.3130    0.0000 C   0  0  1  0  0  0
   17.0250   -4.7260    0.0000 C   0  0
   18.4540   -4.7260    0.0000 C   0  0
   19.1680   -4.3130    0.0000 C   0  0
  5  1  1  6
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
M  END
> <Synonyms>
L-Erythrulose

> <Source_Id>
HMDB06293

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Erythrulose

> <Canonical_Smiles>
OC[C@H](O)C(=O)CO

> <MMDid>
13458

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    3.4220   -3.2320    0.0000 C   0  0
    4.1360   -2.8190    0.0000 C   0  0
    4.8510   -3.2320    0.0000 C   0  0
    5.5650   -2.8190    0.0000 C   0  0
    6.2800   -3.2320    0.0000 C   0  0
    6.9940   -2.8190    0.0000 C   0  0
    7.7090   -3.2320    0.0000 C   0  0
    8.4230   -2.8190    0.0000 C   0  0
    9.1380   -3.2320    0.0000 C   0  0
    9.8520   -2.8190    0.0000 C   0  0
   10.5660   -3.2320    0.0000 C   0  0
   11.2810   -2.8190    0.0000 C   0  0
   11.9950   -3.2320    0.0000 C   0  0
   12.7100   -2.8190    0.0000 C   0  0
   13.4240   -3.2320    0.0000 C   0  0
   14.1390   -2.8190    0.0000 C   0  0
    2.7070   -2.8190    0.0000 O   0  0
    3.4220   -4.0570    0.0000 O   0  5
   14.8530   -3.2320    0.0000 O   0  0
  1  2  1  0
  1 17  2  0
  1 18  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 19  1  0
M  CHG  1  18  -1
M  END
> <Synonyms>
16-hydroxy hexadecanoic acid
omega hydroxy hexadecanoate (n-C16:0)

> <Source_Id>
HMDB06294
M_whhdca_c

> <Source>
HMDB
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
16-hydroxy hexadecanoic acid

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
13459

> <Molecular_Formula>
C16H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
271.226771

$$$$

  SciTegic01210910592D

 91102  0  0  1  0            999 V2000
   17.3230   -9.8060    0.0000 Co  0  1
   14.0100   -9.4390    0.0000 N   0  0
   15.4400   -8.7940    0.0000 N   0  0
   14.6320  -11.3230    0.0000 N   0  0
   16.4400  -10.5070    0.0000 N   0  0
   25.6390   -9.3480    0.0000 N   0  0
   14.0060   -8.6140    0.0000 C   0  0  1  0  0  0
   13.2260   -9.6970    0.0000 C   0  0
   14.9520   -8.1290    0.0000 C   0  0
   16.2240   -8.5350    0.0000 C   0  0
   13.8110  -11.4130    0.0000 C   0  0
   14.9700  -12.0750    0.0000 C   0  0
   17.1530  -10.0920    0.0000 C   0  0
   16.6160  -11.3140    0.0000 C   0  0
   25.0180   -9.8360    0.0000 C   0  0
   25.5550   -8.6140    0.0000 C   0  0
   13.2200   -8.3620    0.0000 C   0  0  2  0  0  0
   13.9380   -7.7910    0.0000 C   0  0
   12.7380   -9.0320    0.0000 C   0  0  2  0  0  0
   13.2300  -10.5220    0.0000 C   0  0
   15.4340   -7.4590    0.0000 C   0  0  1  0  0  0
   16.2200   -7.7100    0.0000 C   0  0  1  0  0  0
   16.9780   -9.2860    0.0000 C   0  0
   13.6440  -12.2200    0.0000 C   0  0  2  0  0  0
   14.3600  -12.6300    0.0000 C   0  0  2  0  0  0
   15.7910  -11.9850    0.0000 C   0  0
   17.7680  -10.6410    0.0000 C   0  0  2  0  0  0
   17.4360  -11.3960    0.0000 C   0  0
   24.4020   -9.2870    0.0000 C   0  0
   25.8010   -9.5780    0.0000 C   0  0
   24.8250   -8.6050    0.0000 N   0  0
   13.5520   -7.6070    0.0000 C   0  0
   12.5040   -7.9530    0.0000 C   0  0
   11.9130   -9.0360    0.0000 C   0  0
   12.4400  -10.7590    0.0000 C   0  0
   15.1760   -6.6760    0.0000 C   0  0
   16.8850   -7.2220    0.0000 C   0  0
   16.0870   -6.8960    0.0000 C   0  0
   17.7010   -8.8890    0.0000 C   0  0
   12.8580  -11.9690    0.0000 C   0  0
   13.3120  -12.9760    0.0000 C   0  0
   14.4500  -13.4500    0.0000 C   0  0
   18.5750  -10.4660    0.0000 C   0  0
   17.2680  -12.2040    0.0000 C   0  0
   18.2220  -11.6470    0.0000 C   0  0
   24.5700   -8.4800    0.0000 C   0  0
   25.9690   -8.7700    0.0000 C   0  0
   24.3180   -7.8200    0.0000 C   0  0  2  0  0  0
   13.0640   -6.9420    0.0000 C   0  0
   11.4980   -8.3230    0.0000 C   0  0
   14.3680   -6.5080    0.0000 C   0  0
   17.6400   -7.5540    0.0000 C   0  0
   12.2470  -12.5240    0.0000 C   0  0
   13.7850  -13.9380    0.0000 C   0  0
   19.1290  -11.0760    0.0000 C   0  0
   25.3530   -8.2210    0.0000 C   0  0
   26.7520   -8.5120    0.0000 C   0  0
   23.4970   -7.7370    0.0000 C   0  0  1  0  0  0
   24.6500   -7.0640    0.0000 O   0  0
   12.2440   -7.0320    0.0000 N   0  0
   13.3960   -6.1870    0.0000 O   0  0
   10.6720   -8.3270    0.0000 C   0  0
   13.8190   -7.1230    0.0000 N   0  0
   14.1090   -5.7240    0.0000 O   0  0
   18.3060   -7.0660    0.0000 C   0  0
   12.4220  -13.3300    0.0000 N   0  0
   11.4610  -12.2730    0.0000 O   0  0
   13.8750  -14.7580    0.0000 C   0  0
   19.9360  -10.9010    0.0000 C   0  0
   25.5210   -7.4130    0.0000 C   0  0
   23.3220   -6.9310    0.0000 C   0  0  1  0  0  0
   22.9480   -8.3530    0.0000 O   0  0
   24.0350   -6.5150    0.0000 C   0  0  1  0  0  0
   10.2630   -9.0430    0.0000 N   0  0
   10.2570   -7.6140    0.0000 O   0  0
   19.0610   -7.3980    0.0000 N   0  0
   18.2160   -6.2460    0.0000 O   0  0
   14.6300  -15.0900    0.0000 N   0  0
   13.2100  -15.2460    0.0000 O   0  0
   20.1870  -10.1150    0.0000 N   0  0
   20.4900  -11.5120    0.0000 O   0  0
   22.5670   -6.5990    0.0000 O   0  0
   24.1170   -5.6940    0.0000 C   0  0
   19.7260   -6.9100    0.0000 C   0  0
   21.9020   -7.0870    0.0000 P   0  0
   23.4480   -5.2120    0.0000 O   0  0
   20.4810   -7.2430    0.0000 C   0  0  2  0  0  0
   21.1460   -6.7550    0.0000 O   0  0
   22.0130   -6.2690    0.0000 O   0  0
   21.6160   -6.3130    0.0000 O   0  0
   20.5710   -8.0630    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7  9  1  6
  7 17  1  0
  7 18  1  1
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 20  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 23  1  0
 13 27  1  0
 14 26  2  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 19  1  0
 17 32  1  6
 17 33  1  1
 19 34  1  1
 20 35  1  0
 21 22  1  0
 21 36  1  6
 22 37  1  1
 22 38  1  6
 23 39  1  0
 24 25  1  0
 24 40  1  6
 24 41  1  1
 25 42  1  1
 27 28  1  0
 27 43  1  1
 28 44  1  0
 28 45  1  0
 29 31  1  0
 29 46  1  0
 30 47  2  0
 48 31  1  6
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 56  1  0
 47 57  1  0
 48 58  1  0
 48 59  1  0
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  6
 59 73  1  0
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 73  1  0
 71 82  1  6
 73 83  1  1
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 88  1  0
 87 91  1  6
M  CHG  1   1   3
M  END
> <Synonyms>
Cob(II)alamin

> <Source_Id>
HMDB06316

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cob(II)alamin

> <Canonical_Smiles>
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co+3]468N%10=CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)(O)O1)[C@H]%11O)c%12cc(C)c(C)cc%10
%12)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
13460

> <Molecular_Formula>
C62H89CoN13O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1329.5738062

$$$$

  SciTegic01210910592D

 28 27  0  0  1  0            999 V2000
   -2.8310   -0.3140    0.0000 O   0  0
   -4.9740    0.9240    0.0000 O   0  5
   -4.2600    1.3360    0.0000 C   0  0
   -4.2600    2.1610    0.0000 O   0  0
   -3.5450    0.9240    0.0000 C   0  0
   -3.5450    0.0990    0.0000 C   0  0
   -4.2600   -0.3140    0.0000 C   0  0
   -4.9740    0.0990    0.0000 N   0  3
   -5.3870   -0.6160    0.0000 C   0  0
   -5.6890    0.5110    0.0000 C   0  0
   -4.5620    0.8130    0.0000 C   0  0
   -2.1160    0.0990    0.0000 C   0  0
   -1.4020   -0.3140    0.0000 C   0  0
   -0.6870    0.0990    0.0000 C   0  0
    0.0270   -0.3140    0.0000 C   0  0
    0.7420    0.0990    0.0000 C   0  0
    1.4560   -0.3140    0.0000 C   0  0
    2.1700    0.0990    0.0000 C   0  0
    2.8850   -0.3140    0.0000 C   0  0
    3.5990    0.0990    0.0000 C   0  0
    4.3140   -0.3140    0.0000 C   0  0
    5.0280    0.0990    0.0000 C   0  0
    5.7430   -0.3140    0.0000 C   0  0
    6.4570    0.0990    0.0000 C   0  0
    7.1720   -0.3140    0.0000 C   0  0
    7.8860    0.0990    0.0000 C   0  0
    8.6010   -0.3140    0.0000 C   0  0
   -2.1160    0.9240    0.0000 O   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 28  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
trans-Hexadec-2-enoyl carnitine

> <Source_Id>
HMDB06317

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Hexadec-2-enoyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13461

> <Molecular_Formula>
C23H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.319209

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
    4.2860   -3.1600    0.0000 O   0  0
    2.8570   -0.6840    0.0000 O   0  5
    2.8570   -1.5100    0.0000 C   0  0
    2.1420   -1.9220    0.0000 O   0  0
    3.5710   -1.9220    0.0000 C   0  0
    3.5710   -2.7470    0.0000 C   0  0
    2.8570   -3.1600    0.0000 C   0  0
    2.1420   -2.7470    0.0000 N   0  3
    1.7300   -3.4620    0.0000 C   0  0
    1.4280   -2.3340    0.0000 C   0  0
    2.5550   -2.0330    0.0000 C   0  0
    5.0000   -2.7470    0.0000 C   0  0
    5.7150   -3.1600    0.0000 C   0  0
    6.4290   -2.7470    0.0000 C   0  0
    7.1440   -3.1600    0.0000 C   0  0
    7.8580   -2.7470    0.0000 C   0  0
    8.5730   -3.1600    0.0000 C   0  0
    8.5730   -3.9840    0.0000 C   0  0
    7.8580   -4.3970    0.0000 C   0  0
    7.8580   -5.2220    0.0000 C   0  0
    7.1440   -5.6340    0.0000 C   0  0
    6.4290   -5.2220    0.0000 C   0  0
    5.7150   -5.6340    0.0000 C   0  0
    5.7150   -6.4600    0.0000 C   0  0
    6.4290   -6.8720    0.0000 C   0  0
    6.4290   -7.6970    0.0000 C   0  0
    5.7150   -8.1100    0.0000 C   0  0
    5.7150   -8.9340    0.0000 C   0  0
    6.4290   -9.3470    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
Gamma-linolenyl carnitine

> <Source_Id>
HMDB06318

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gamma-linolenyl carnitine

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCOC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13462

> <Molecular_Formula>
C25H45NO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.339944

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
    3.7970   -3.2210    0.0000 O   0  0
    3.7970   -5.6960    0.0000 O   0  5
    3.7970   -4.8710    0.0000 C   0  0
    4.5120   -4.4590    0.0000 O   0  0
    3.0830   -4.4590    0.0000 C   0  0
    3.0830   -3.6340    0.0000 C   0  0
    2.3680   -3.2210    0.0000 C   0  0
    1.6540   -3.6340    0.0000 N   0  3
    1.2410   -2.9200    0.0000 C   0  0
    0.9390   -4.0460    0.0000 C   0  0
    2.0660   -4.3480    0.0000 C   0  0
    4.5120   -3.6340    0.0000 C   0  0
    5.2260   -3.2210    0.0000 C   0  0
    5.9410   -3.6340    0.0000 C   0  0
    6.6550   -3.2210    0.0000 C   0  0
    7.3700   -3.6340    0.0000 C   0  0
    8.0840   -3.2210    0.0000 C   0  0
    8.7990   -3.6340    0.0000 C   0  0
    9.5130   -3.2210    0.0000 C   0  0
   10.2280   -3.6340    0.0000 C   0  0
   10.2280   -4.4590    0.0000 C   0  0
    9.5130   -4.8710    0.0000 C   0  0
    9.5130   -5.6960    0.0000 C   0  0
    8.7990   -6.1090    0.0000 C   0  0
    8.0840   -5.6960    0.0000 C   0  0
    7.3700   -6.1090    0.0000 C   0  0
    6.6550   -5.6960    0.0000 C   0  0
    6.6550   -4.8710    0.0000 C   0  0
    5.9410   -4.4590    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
Alpha-linolenyl carnitine

> <Source_Id>
HMDB06319

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Alpha-linolenyl carnitine

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13463

> <Molecular_Formula>
C25H45NO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.339944

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    3.0830   -1.9570    0.0000 O   0  0
    3.0830   -4.4320    0.0000 O   0  5
    3.0830   -3.6070    0.0000 C   0  0
    3.7980   -3.1950    0.0000 O   0  0
    2.3690   -3.1950    0.0000 C   0  0
    2.3690   -2.3700    0.0000 C   0  0
    1.6540   -1.9570    0.0000 C   0  0
    0.9400   -2.3700    0.0000 N   0  3
    0.5270   -1.6550    0.0000 C   0  0
    0.2250   -2.7820    0.0000 C   0  0
    1.3520   -3.0840    0.0000 C   0  0
    3.7980   -2.3700    0.0000 C   0  0
    4.5120   -1.9570    0.0000 C   0  0
    5.2260   -2.3700    0.0000 C   0  0
    5.9410   -1.9570    0.0000 C   0  0
    6.6550   -2.3700    0.0000 C   0  0
    7.3700   -1.9570    0.0000 C   0  0
    7.3700   -1.1320    0.0000 C   0  0
    4.2820   -3.0370    0.0000 O   0  0
    8.0840   -2.3700    0.0000 C   0  0
    4.5120   -1.1320    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 19  2  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 20  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
2,6 dimethylheptanoyl carnitine

> <Source_Id>
HMDB06320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,6 dimethylheptanoyl carnitine

> <Canonical_Smiles>
CC(C)CCCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13464

> <Molecular_Formula>
C16H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.225309

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
    7.4800   -1.4010    0.0000 O   0  0
    6.0520    1.0740    0.0000 O   0  5
    6.0520    0.2490    0.0000 C   0  0
    5.3370   -0.1640    0.0000 O   0  0
    6.7660   -0.1640    0.0000 C   0  0
    6.7660   -0.9890    0.0000 C   0  0
    6.0520   -1.4010    0.0000 C   0  0
    5.3370   -0.9890    0.0000 N   0  3
    4.9250   -1.7030    0.0000 C   0  0
    4.6230   -0.5760    0.0000 C   0  0
    5.7500   -0.2740    0.0000 C   0  0
    8.1950   -0.9890    0.0000 C   0  0
    8.9090   -1.4010    0.0000 C   0  0
    9.6240   -0.9890    0.0000 C   0  0
   10.3380   -1.4010    0.0000 C   0  0
   11.0530   -0.9890    0.0000 C   0  0
   11.7670   -1.4010    0.0000 C   0  0
   12.4820   -0.9890    0.0000 C   0  0
   12.4820   -0.1640    0.0000 C   0  0
   13.1960    0.2490    0.0000 C   0  0
   13.1960    1.0740    0.0000 C   0  0
   12.4820    1.4860    0.0000 C   0  0
   12.4820    2.3110    0.0000 C   0  0
   11.7670    2.7240    0.0000 C   0  0
   11.0530    2.3110    0.0000 C   0  0
   10.3380    2.7240    0.0000 C   0  0
    9.6240    2.3110    0.0000 C   0  0
    9.6240    1.4860    0.0000 C   0  0
    8.9090    1.0740    0.0000 C   0  0
    8.1950    1.4860    0.0000 C   0  0
    8.1950    2.3110    0.0000 C   0  0
    7.4800    2.7240    0.0000 C   0  0
    7.4800    3.5490    0.0000 C   0  0
    8.1950   -0.1640    0.0000 O   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 34  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
Docosa-4,7,10,13,16-pentaenoyl carnitine
Adrenyl carnitine

> <Source_Id>
HMDB06321
HMDB06493

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Docosa-4,7,10,13,16-pentaenoyl carnitine

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13465

> <Molecular_Formula>
C29H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.350509

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    4.7880   -0.7590    0.0000 C   0  0
    3.3590   -0.7590    0.0000 C   0  0  1  0  0  0
    3.3590   -1.5840    0.0000 O   0  0
    2.6440   -0.3470    0.0000 C   0  0  1  0  0  0
    2.6440    0.4780    0.0000 O   0  0
    1.9300   -0.7590    0.0000 C   0  0  2  0  0  0
    1.9300   -1.5840    0.0000 O   0  0
    1.2150   -0.3470    0.0000 C   0  0
    0.5010   -0.7590    0.0000 O   0  0
    4.0730   -0.3470    0.0000 C   0  0
    4.0730    0.4780    0.0000 O   0  0
    6.2170   -0.7590    0.0000 P   0  0
    6.6290   -0.0450    0.0000 O   0  0
    5.5020   -0.3470    0.0000 O   0  0
    5.8040   -1.4740    0.0000 O   0  0
    6.9310   -1.1720    0.0000 O   0  0
  1 10  1  0
  1 14  1  0
  2  3  1  1
  2  4  1  0
  2 10  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
 10 11  2  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
M  END
> <Synonyms>
D-Tagatose 1-phosphate

> <Source_Id>
HMDB06328

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Tagatose 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
13466

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   16.3510   -3.1250    0.0000 P   0  0
   17.7800   -4.7750    0.0000 O   0  0
   15.6370   -6.0120    0.0000 O   0  0
   17.0660   -3.5370    0.0000 O   0  0
   17.0660   -6.8370    0.0000 O   0  0
   15.6370   -4.3620    0.0000 O   0  0
   18.4950   -6.8370    0.0000 O   0  0
   16.7640   -2.4100    0.0000 O   0  0
   15.6370   -2.7120    0.0000 O   0  0
   15.9390   -3.8390    0.0000 O   0  0
   16.3510   -5.6000    0.0000 C   0  0  1  0  0  0
   17.0660   -6.0120    0.0000 C   0  0  1  0  0  0
   16.3510   -4.7750    0.0000 C   0  0  1  0  0  0
   17.7800   -5.6000    0.0000 C   0  0  1  0  0  0
   17.0660   -4.3620    0.0000 C   0  0
   18.4950   -6.0120    0.0000 C   0  0
  1  4  1  0
  1  8  1  0
  1  9  1  0
  1 10  2  0
  2 14  1  0
  2 15  1  0
 11  3  1  6
  4 15  1  0
 12  5  1  1
 13  6  1  6
  7 16  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  6
M  END
> <Synonyms>
D-Mannose 1-phosphate

> <Source_Id>
HMDB06330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Mannose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
13467

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   17.2230   -7.6960    0.0000 O   0  0
   13.9730   -8.2690    0.0000 O   0  0
   17.5050   -6.9200    0.0000 C   0  0  2  0  0  0
   18.2200   -7.3330    0.0000 C   0  0
   16.9750   -6.2880    0.0000 C   0  0
   18.9340   -6.9200    0.0000 C   0  0
   20.3630   -6.9200    0.0000 C   0  0  1  0  0  0
   19.6480   -7.3330    0.0000 C   0  0
   16.1620   -6.4320    0.0000 C   0  0
   21.0770   -7.3330    0.0000 C   0  0
   21.7920   -6.9200    0.0000 C   0  0
   18.0350   -6.2880    0.0000 C   0  0
   15.8800   -7.2070    0.0000 C   0  0
   22.5060   -7.3330    0.0000 C   0  0
   23.2210   -6.9200    0.0000 C   0  0  1  0  0  0
   16.4100   -7.8390    0.0000 C   0  0
   23.9350   -7.3330    0.0000 C   0  0
   20.3630   -6.0950    0.0000 C   0  0
   15.0680   -7.3500    0.0000 C   0  0
   24.6500   -6.9200    0.0000 C   0  0
   16.1280   -8.6140    0.0000 C   0  0
   23.2210   -6.0950    0.0000 C   0  0
   25.3640   -7.3330    0.0000 C   0  0
   14.7850   -8.1250    0.0000 C   0  0
   26.0790   -6.9200    0.0000 C   0  0
   15.3160   -8.7570    0.0000 C   0  0
   14.5370   -6.7180    0.0000 C   0  0
   16.6580   -9.2460    0.0000 C   0  0
   26.0790   -6.0950    0.0000 C   0  0
   26.7930   -7.3330    0.0000 C   0  0
  1  3  1  0
  1 16  1  0
  2 24  1  0
  3  4  1  1
  3  5  1  0
  3 12  1  6
  4  6  1  0
  5  9  1  0
  6  8  1  0
  7  8  1  0
  7 10  1  0
  7 18  1  6
  9 13  1  0
 10 11  1  0
 11 14  1  0
 13 16  2  0
 13 19  1  0
 14 15  1  0
 15 17  1  0
 15 22  1  6
 16 21  1  0
 17 20  1  0
 19 24  2  0
 19 27  1  0
 20 23  1  0
 21 26  2  0
 21 28  1  0
 23 25  1  0
 24 26  1  0
 25 29  1  0
 25 30  1  0
M  END
> <Synonyms>
Beta-tocopherol

> <Source_Id>
HMDB06335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Beta-tocopherol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1

> <MMDid>
13468

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 40 43  0  0  1  0            999 V2000
   14.4610   -4.3710    0.0000 P   0  0
   16.4520   -7.8860    0.0000 P   0  0
   17.8810   -7.8860    0.0000 P   0  0
   15.6900   -6.5760    0.0000 O   0  0
   14.1250   -5.1240    0.0000 O   0  0
   13.5710   -6.8310    0.0000 O   0  0
   19.3960   -7.0660    0.0000 O   0  0
   15.7370   -8.2990    0.0000 O   0  0
   18.5950   -8.2990    0.0000 O   0  0
   21.4360   -7.6950    0.0000 O   0  0
   20.2350   -9.0290    0.0000 O   0  0
   17.1660   -7.4740    0.0000 O   0  0
   21.3590   -6.0540    0.0000 O   0  0
   15.2150   -4.7060    0.0000 O   0  0
   13.7070   -4.0350    0.0000 O   0  0
   14.7960   -3.6170    0.0000 O   0  0
   16.8640   -8.6010    0.0000 O   0  0
   18.2930   -7.1720    0.0000 O   0  0
   16.0390   -7.1720    0.0000 O   0  0
   17.4680   -8.6010    0.0000 O   0  0
   15.9200   -5.1240    0.0000 N   0  0
   16.3330   -3.8550    0.0000 N   0  0
   17.2970   -5.7370    0.0000 N   0  0
   18.3590   -4.7810    0.0000 N   0  0
   18.0620   -3.3840    0.0000 N   0  0
   14.6100   -5.7920    0.0000 C   0  0  2  0  0  0
   14.3550   -6.5760    0.0000 C   0  0  1  0  0  0
   15.4350   -5.7920    0.0000 C   0  0  1  0  0  0
   15.0230   -7.0610    0.0000 C   0  0  1  0  0  0
   15.0230   -7.8860    0.0000 C   0  0
   20.6150   -7.6090    0.0000 C   0  0  1  0  0  0
   20.0630   -8.2220    0.0000 C   0  0  2  0  0  0
   20.2030   -6.8940    0.0000 C   0  0  1  0  0  0
   19.3100   -7.8860    0.0000 C   0  0  1  0  0  0
   16.7450   -5.1240    0.0000 C   0  0
   15.6650   -4.3400    0.0000 C   0  0
   20.5380   -6.1410    0.0000 C   0  0
   17.0000   -4.3400    0.0000 C   0  0
   17.8070   -4.1680    0.0000 C   0  0
   18.1040   -5.5660    0.0000 C   0  0
  1  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  2  0
  2  8  1  0
  2 12  1  0
  2 17  1  0
  2 19  2  0
  3  9  1  0
  3 12  1  0
  3 18  1  0
  3 20  2  0
  4 28  1  0
  4 29  1  0
 26  5  1  1
 27  6  1  1
  7 33  1  0
  7 34  1  0
  8 30  1  0
 34  9  1  6
 31 10  1  1
 32 11  1  1
 13 37  1  0
 28 21  1  6
 21 35  1  0
 21 36  1  0
 22 36  2  0
 22 38  1  0
 23 35  2  0
 23 40  1  0
 24 39  1  0
 24 40  2  0
 25 39  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 29 30  1  6
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 37  1  6
 35 38  1  0
 38 39  2  0
M  END
> <Synonyms>
Adenosine diphosphate ribose

> <Source_Id>
HMDB06336

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Adenosine diphosphate ribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
13469

> <Molecular_Formula>
C15H24N5O17P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.038011

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   28.5510  -11.2130    0.0000 C   0  0
   29.3460  -11.4300    0.0000 C   0  0
   27.9640  -11.7930    0.0000 C   0  0
   28.1730  -12.5910    0.0000 N   0  0
   28.9690  -12.8090    0.0000 C   0  0
   29.5560  -12.2280    0.0000 N   0  0
   28.5120  -10.3880    0.0000 N   0  0
   29.2840  -10.0970    0.0000 C   0  0
   29.7990  -10.7410    0.0000 N   0  0
   27.1680  -11.5750    0.0000 N   0  0
   31.0760  -10.0120    0.0000 C   0  0  1  0  0  0
   31.8720  -10.2300    0.0000 C   0  0
   31.9110  -11.0540    0.0000 C   0  0  2  0  0  0
   31.1390  -11.3460    0.0000 O   0  0
   30.6230  -10.7020    0.0000 C   0  0  1  0  0  0
   30.7850   -9.2410    0.0000 O   0  0
   32.5160   -9.7140    0.0000 O   0  0
   32.6000  -11.5070    0.0000 C   0  0
   33.3380  -11.1370    0.0000 O   0  0
   33.2850  -10.0140    0.0000 P   0  0
   33.5840   -9.2460    0.0000 O   0  0
   32.9850  -10.7830    0.0000 O   0  0
   34.0530  -10.3140    0.0000 O   0  0
   34.0270  -11.5900    0.0000 P   0  0
   34.4800  -10.9000    0.0000 O   0  0
   34.7170  -12.0430    0.0000 O   0  0
   33.5740  -12.2790    0.0000 O   0  0
   35.4540  -11.6720    0.0000 P   0  0
   35.8240  -12.4090    0.0000 O   0  0
   36.1910  -11.3020    0.0000 O   0  0
   35.0830  -10.9350    0.0000 O   0  0
   44.0610  -11.3430    0.0000 C   0  0
   43.3240  -11.7130    0.0000 C   0  0
   42.6340  -11.2600    0.0000 N   0  0
   41.8970  -11.6310    0.0000 C   0  0
   41.2070  -11.1780    0.0000 C   0  0
   40.4700  -11.5480    0.0000 C   0  0
   39.7810  -11.0960    0.0000 N   0  0
   39.0440  -11.4660    0.0000 C   0  0
   38.3540  -11.0130    0.0000 C   0  0  1  0  0  0
   37.6170  -11.3840    0.0000 C   0  0
   36.8800  -11.7540    0.0000 C   0  0
   37.2470  -10.6470    0.0000 C   0  0
   37.9880  -12.1210    0.0000 C   0  0
   38.9960  -12.2900    0.0000 O   0  0
   38.4020  -10.1900    0.0000 O   0  0
   41.8490  -12.4540    0.0000 O   0  0
   44.7500  -11.7960    0.0000 S   0  0
   47.6510  -11.1370    0.0000 C   0  0
   46.9140  -11.5070    0.0000 C   0  0  1  0  0  0
   46.1770  -11.8780    0.0000 C   0  0
   45.4870  -11.4250    0.0000 C   0  0
   47.6980  -10.3130    0.0000 O   0  0
   48.3400  -11.5900    0.0000 O   0  0
   45.5350  -10.6010    0.0000 O   0  0
   46.5430  -10.7700    0.0000 C   0  0
   47.2840  -12.2440    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  1
 11 12  1  0
 11 15  1  0
 11 16  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 52  1  0
 49 50  1  0
 49 53  2  0
 49 54  1  0
 50 51  1  1
 50 56  1  0
 50 57  1  6
 51 52  1  0
 52 55  2  0
M  END
> <Synonyms>
L-Citramalyl-CoA

> <Source_Id>
HMDB06345

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Citramalyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(=O)O

> <MMDid>
13470

> <Molecular_Formula>
C26H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.141825

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   11.0510   -5.0130    0.0000 O   0  0
    9.6220   -2.5380    0.0000 O   0  5
    9.6220   -3.3630    0.0000 C   0  0
    8.9080   -3.7750    0.0000 O   0  0
   10.3370   -3.7750    0.0000 C   0  0
   10.3370   -4.6000    0.0000 C   0  0
    9.6220   -5.0130    0.0000 C   0  0
    8.9080   -4.6000    0.0000 N   0  3
    8.4960   -5.3150    0.0000 C   0  0
    8.1940   -4.1880    0.0000 C   0  0
    9.3200   -3.8860    0.0000 C   0  0
   11.7660   -4.6000    0.0000 C   0  0
   12.4800   -5.0130    0.0000 C   0  0
   13.1950   -4.6000    0.0000 C   0  0
   13.9090   -5.0130    0.0000 C   0  0
   14.6240   -4.6000    0.0000 C   0  0
   15.3380   -5.0130    0.0000 C   0  0
   16.0530   -4.6000    0.0000 C   0  0
   16.7670   -5.0130    0.0000 C   0  0
   17.4820   -4.6000    0.0000 C   0  0
   18.1960   -5.0130    0.0000 C   0  0
   18.9110   -4.6000    0.0000 C   0  0
   19.6250   -5.0130    0.0000 C   0  0
   20.3400   -4.6000    0.0000 C   0  0
   21.0540   -5.0130    0.0000 C   0  0
   21.7680   -4.6000    0.0000 C   0  0
   22.4830   -5.0130    0.0000 C   0  0
   23.1970   -4.6000    0.0000 C   0  0
   23.9120   -5.0130    0.0000 C   0  0
   24.6260   -4.6000    0.0000 C   0  0
   25.3410   -5.0130    0.0000 C   0  0
   26.0550   -4.6000    0.0000 C   0  0
   26.7700   -5.0130    0.0000 C   0  0
   27.4840   -4.6000    0.0000 C   0  0
   28.1990   -5.0130    0.0000 C   0  0
   28.9130   -4.6000    0.0000 C   0  0
   29.6280   -5.0130    0.0000 C   0  0
   11.7660   -3.7750    0.0000 O   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 38  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
Hexacosanoyl carnitine
hexacosanoyl carnitine
hexacosanoyl carnitine

> <Source_Id>
HMDB06347
M_hexccrn_c
M_hexccrn_m

> <Source>
HMDB
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hexacosanoyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13471

> <Molecular_Formula>
C33H65NO4

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.491359

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
    3.7430   -4.0750    0.0000 O   0  0
    3.7430   -6.5500    0.0000 O   0  5
    3.7430   -5.7250    0.0000 C   0  0
    4.4580   -5.3130    0.0000 O   0  0
    3.0280   -5.3130    0.0000 C   0  0
    3.0280   -4.4880    0.0000 C   0  0
    2.3140   -4.0750    0.0000 C   0  0
    1.6000   -4.4880    0.0000 N   0  3
    1.1870   -3.7730    0.0000 C   0  0
    0.8850   -4.9000    0.0000 C   0  0
    2.0120   -5.2020    0.0000 C   0  0
    4.4580   -4.4880    0.0000 C   0  0
    5.1720   -4.0750    0.0000 C   0  0
    5.8860   -4.4880    0.0000 C   0  0
    6.6010   -4.0750    0.0000 C   0  0
    7.3150   -4.4880    0.0000 C   0  0
    8.0300   -4.0750    0.0000 C   0  0
    8.7440   -4.4880    0.0000 C   0  0
    9.4590   -4.0750    0.0000 C   0  0
   10.1730   -4.4880    0.0000 C   0  0
   10.8880   -4.0750    0.0000 C   0  0
   11.6020   -4.4880    0.0000 C   0  0
   12.3170   -4.0750    0.0000 C   0  0
   13.0310   -4.4880    0.0000 C   0  0
   13.0310   -5.3130    0.0000 C   0  0
   13.7460   -5.7250    0.0000 C   0  0
   13.7460   -6.5500    0.0000 C   0  0
   14.4600   -6.9630    0.0000 C   0  0
   14.4600   -7.7880    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2   2  -1   8   1
M  END
> <Synonyms>
Vaccenyl carnitine

> <Source_Id>
HMDB06351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vaccenyl carnitine

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCCOC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13472

> <Molecular_Formula>
C25H49NO3

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.371244

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
   15.5740   -7.8300    0.0000 C   0  0  2  0  0  0
   14.0040   -9.1650    0.0000 C   0  0  2  0  0  0
   14.7890   -8.0850    0.0000 C   0  0  2  0  0  0
   14.7890   -8.9100    0.0000 C   0  0  2  0  0  0
   16.0580   -8.4980    0.0000 C   0  0
   13.5190   -8.4980    0.0000 C   0  0  1  0  0  0
   15.8280   -7.0460    0.0000 O   0  0
   13.7490   -9.9500    0.0000 O   0  0
   14.0040   -7.8300    0.0000 O   0  0
   15.5740   -9.1650    0.0000 O   0  0
   16.8830   -8.4980    0.0000 O   0  0
   12.6940   -8.4980    0.0000 O   0  0
  1  3  1  0
  1  5  1  0
  1  7  1  1
  2  4  1  0
  2  6  1  0
  2  8  1  1
  3  4  1  0
  3  9  1  6
  4 10  1  6
  5 10  1  0
  5 11  2  0
  6  9  1  0
  6 12  1  6
M  END
> <Synonyms>
D-glucurono-6,3-lactone

> <Source_Id>
HMDB06355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-glucurono-6,3-lactone

> <Canonical_Smiles>
O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O

> <MMDid>
13473

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   20.6480   -3.0430    0.0000 S   0  0
    7.4050   -4.0440    0.0000 P   0  0
    9.9240   -2.8930    0.0000 P   0  0
   11.3510   -2.9680    0.0000 P   0  0
    7.7620   -1.5450    0.0000 O   0  0
    6.8210   -3.4610    0.0000 O   0  0
    5.6920   -2.0660    0.0000 O   0  0
    9.2320   -2.4430    0.0000 O   0  0
    6.8210   -4.6280    0.0000 O   0  0
    7.9880   -4.6280    0.0000 O   0  0
   10.6160   -3.3420    0.0000 O   0  0
    7.9880   -3.4610    0.0000 O   0  0
    9.4750   -3.5850    0.0000 O   0  0
   12.0860   -2.5930    0.0000 O   0  0
   10.3730   -2.2010    0.0000 O   0  0
   14.2910   -1.4700    0.0000 O   0  0
   10.9760   -2.2330    0.0000 O   0  0
   11.7250   -3.7030    0.0000 O   0  0
   14.8970   -3.5670    0.0000 O   0  0
   17.7510   -3.7170    0.0000 O   0  0
   21.4260   -1.8440    0.0000 O   0  0
    6.6700   -0.5610    0.0000 N   0  0
    5.8300    0.4770    0.0000 N   0  0
    7.9340    0.2600    0.0000 N   0  0
    7.7100    1.6710    0.0000 N   0  0
    6.3760    2.1840    0.0000 N   0  0
   15.6750   -2.3680    0.0000 N   0  0
   18.5290   -2.5180    0.0000 N   0  0
    7.0350   -2.6640    0.0000 C   0  0  1  0  0  0
    6.5160   -2.0230    0.0000 C   0  0  2  0  0  0
    7.8050   -2.3680    0.0000 C   0  0  1  0  0  0
    6.9650   -1.3310    0.0000 C   0  0  1  0  0  0
    8.4970   -2.8180    0.0000 C   0  0
    7.1190    0.1310    0.0000 C   0  0
    5.8730   -0.3470    0.0000 C   0  0
    6.6000    0.7720    0.0000 C   0  0
    6.8960    1.5420    0.0000 C   0  0
   13.5130   -2.6680    0.0000 C   0  0
   12.7780   -3.0430    0.0000 C   0  0
   14.2480   -2.2940    0.0000 C   0  0  2  0  0  0
    8.2300    1.0300    0.0000 C   0  0
   13.1380   -1.9330    0.0000 C   0  0
   13.8880   -3.4030    0.0000 C   0  0
   14.9400   -2.7430    0.0000 C   0  0
   16.3670   -2.8180    0.0000 C   0  0
   17.1020   -2.4430    0.0000 C   0  0
   17.7940   -2.8930    0.0000 C   0  0
   19.2210   -2.9680    0.0000 C   0  0
   19.9560   -2.5930    0.0000 C   0  0
   22.8100   -2.7430    0.0000 C   0  0
   23.5020   -3.1920    0.0000 C   0  0
   22.0750   -3.1180    0.0000 C   0  0
   21.2530   -5.1400    0.0000 C   0  0
   20.5180   -5.5140    0.0000 C   0  0
   24.2370   -2.8180    0.0000 C   0  0
   21.3830   -2.6680    0.0000 C   0  0
   21.2960   -4.3160    0.0000 C   0  0
   20.4750   -6.3380    0.0000 C   0  0
   24.9290   -3.2670    0.0000 C   0  0
   22.0320   -3.9410    0.0000 C   0  0
   19.7400   -6.7120    0.0000 C   0  0
   24.8860   -4.0910    0.0000 C   0  0
   24.1500   -4.4660    0.0000 C   0  0
   22.7240   -4.3910    0.0000 C   0  0
   22.6800   -5.2150    0.0000 C   0  0
   24.1070   -5.2900    0.0000 C   0  0
   23.3720   -5.6640    0.0000 C   0  0
  1 49  1  0
  1 56  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  3 15  2  0
  4 11  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  1
 30  7  1  1
  8 33  1  0
 14 39  1  0
 40 16  1  1
 19 44  2  0
 20 47  2  0
 21 56  2  0
 32 22  1  6
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 41  1  0
 25 37  1  0
 25 41  2  0
 26 37  1  0
 27 44  1  0
 27 45  1  0
 28 47  1  0
 28 48  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  6
 34 36  1  0
 36 37  2  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 38 43  1  0
 40 44  1  0
 45 46  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 51 55  1  0
 52 56  1  0
 53 54  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 57 60  1  0
 58 61  1  0
 59 62  2  0
 60 64  2  0
 62 63  1  0
 63 66  1  0
 64 65  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Synonyms>
Gamma-linolenoyl-CoA

> <Source_Id>
HMDB06368

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Gamma-linolenoyl-CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13474

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   17.9880   -4.6060    0.0000 O   0  0
   17.2740   -2.5440    0.0000 O   0  0
   18.7030   -2.5440    0.0000 O   0  0
   19.4170   -3.7810    0.0000 O   0  0
   17.9880   -3.7810    0.0000 C   0  0  1  0  0  0
   17.2740   -3.3690    0.0000 C   0  0
   18.7030   -3.3690    0.0000 C   0  0
  5  1  1  1
  2  6  1  0
  3  7  1  0
  4  7  2  0
  5  6  1  0
  5  7  1  0
M  END
> <Synonyms>
L-Glyceric acid

> <Source_Id>
HMDB06372

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-Glyceric acid

> <Canonical_Smiles>
OC[C@H](O)C(=O)O

> <MMDid>
13475

> <Molecular_Formula>
C3H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.02661

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
   17.3660  -10.8760    0.0000 P   0  0
   16.5410  -10.8760    0.0000 Se  0  0
  1  2  2  0
M  END
> <Synonyms>
Selenophosphate

> <Source_Id>
HMDB06407

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Selenophosphate

> <Canonical_Smiles>
P=[Se]

> <MMDid>
13476

> <Molecular_Formula>
HPSe

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.9040636

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   12.9060  -12.3540    0.0000 C   0  0
   12.4940  -11.6390    0.0000 C   0  0
   11.6680  -11.6390    0.0000 C   0  0
   11.2560  -12.3540    0.0000 C   0  0
   11.6680  -13.0680    0.0000 C   0  0
   12.4940  -13.0680    0.0000 C   0  0
   11.2560  -13.7830    0.0000 C   0  0
   11.6680  -14.4970    0.0000 O   0  0
   12.9060  -10.9250    0.0000 S   0  0
   12.1920  -10.5120    0.0000 O   0  0
   13.3180  -10.2100    0.0000 O   0  0
   13.6200  -11.3370    0.0000 N   0  0
   14.3350  -10.9250    0.0000 C   0  0
   14.3350  -10.1000    0.0000 O   0  0
   15.0490  -11.3370    0.0000 N   0  0
   15.7640  -10.9250    0.0000 C   0  0
   16.4780  -11.3370    0.0000 C   0  0
   17.1930  -10.9250    0.0000 C   0  0
   17.9070  -11.3370    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  9  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
4 hydroxy tolbutamide

> <Source_Id>
HMDB06408

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4 hydroxy tolbutamide

> <Canonical_Smiles>
CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1

> <MMDid>
13477

> <Molecular_Formula>
C12H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.098729

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   14.7600  -13.1700    0.0000 S   0  0
   14.0450  -12.7570    0.0000 O   0  0
   14.3470  -13.8840    0.0000 O   0  0
   15.4740  -13.5820    0.0000 O   0  0
   15.1720  -12.4550    0.0000 O   0  0
   13.3310   -8.2200    0.0000 N   0  0
   14.0450   -9.4570    0.0000 C   0  0
   14.0450  -10.2820    0.0000 C   0  0
   13.3310   -9.0450    0.0000 C   0  0
   14.7600  -10.6950    0.0000 C   0  0
   13.3310  -10.6950    0.0000 C   0  0
   14.0450  -11.9320    0.0000 C   0  0
   14.7600  -11.5200    0.0000 C   0  0
   13.3310  -11.5200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2 12  1  0
  6  9  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
 10 13  1  0
 11 14  2  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
Tyramine-O-sulfate
Tyramine O-sulfate

> <Source_Id>
HMDB06409
M_tymsf_c

> <Source>
HMDB
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tyramine-O-sulfate

> <Canonical_Smiles>
NCCc1ccc(OS(=O)(=O)O)cc1

> <MMDid>
13478

> <Molecular_Formula>
C8H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.04088

$$$$

  SciTegic01210910592D

 36 35  0  0  1  0            999 V2000
   18.0510   -6.4930    0.0000 C   0  0
   17.3360   -6.9050    0.0000 C   0  0
   16.6220   -6.4930    0.0000 C   0  0
   15.9080   -6.9050    0.0000 C   0  0
   15.1930   -6.4930    0.0000 C   0  0
   14.4790   -6.9050    0.0000 C   0  0
   14.4790   -7.7300    0.0000 C   0  0
   15.1930   -8.1430    0.0000 C   0  0
   15.1930   -8.9680    0.0000 C   0  0
   14.4790   -9.3800    0.0000 C   0  0
   14.4790  -10.2050    0.0000 C   0  0
   13.7640  -10.6180    0.0000 C   0  0
   13.0500  -10.2050    0.0000 C   0  0
   12.3350  -10.6180    0.0000 C   0  0
   11.6210  -10.2050    0.0000 C   0  0
   11.6210   -9.3800    0.0000 C   0  0
   10.9060   -8.9680    0.0000 C   0  0
   10.9060   -8.1430    0.0000 C   0  0
   10.1920   -7.7300    0.0000 C   0  0
   10.1920   -6.9050    0.0000 C   0  0
    9.4770   -6.4930    0.0000 C   0  0
    9.4770   -5.6680    0.0000 C   0  0
    8.7630   -5.2550    0.0000 C   0  0
    8.7630   -4.4300    0.0000 C   0  0
   18.7650   -6.9050    0.0000 O   0  0
   19.4800   -6.4930    0.0000 C   0  0
   19.4800   -5.6680    0.0000 C   0  0
   20.1940   -6.9050    0.0000 C   0  0
   20.1940   -5.2550    0.0000 N   0  3
   20.6070   -5.9700    0.0000 C   0  0
   19.7820   -4.5410    0.0000 C   0  0
   20.9090   -4.8430    0.0000 C   0  0
   20.9090   -6.4930    0.0000 C   0  0
   21.6230   -6.9050    0.0000 O   0  0
   20.9090   -5.6680    0.0000 O   0  0
   18.0510   -5.6680    0.0000 O   0  0
  1  2  1  0
  1 25  1  0
  1 36  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 33  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 34  2  0
 33 35  1  0
M  CHG  1  29   1
M  END
> <Synonyms>
Arachidonyl carnitine

> <Source_Id>
HMDB06455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Arachidonyl carnitine

> <Canonical_Smiles>
CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

> <MMDid>
13479

> <Molecular_Formula>
C31H54NO4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
504.405833

$$$$

  SciTegic01210910592D

 75 77  0  0  1  0            999 V2000
    5.7410  -11.8740    0.0000 N   0  0
    6.5640  -11.8100    0.0000 C   0  0  1  0  0  0
    6.9960  -11.1070    0.0000 C   0  0  1  0  0  0
    7.0990  -12.4380    0.0000 O   0  0
    7.7980  -11.3010    0.0000 C   0  0  1  0  0  0
    7.8610  -12.1240    0.0000 C   0  0  1  0  0  0
    8.5640  -12.5560    0.0000 C   0  0
    9.2900  -12.1630    0.0000 O   0  0
    8.4260  -10.7660    0.0000 O   0  0
    9.2030  -11.0420    0.0000 P   0  0
    9.4790  -10.2650    0.0000 O   0  0
    8.9270  -11.8200    0.0000 O   0  5
    9.9800  -11.3190    0.0000 O   0  5
    4.4440  -11.5610    0.0000 C   0  0
    5.2060  -11.2460    0.0000 C   0  0
    3.7900  -11.0580    0.0000 C   0  0
    5.3150  -10.4280    0.0000 N   0  0
    3.8980  -10.2400    0.0000 N   0  0
    4.6610   -9.9250    0.0000 C   0  0
    5.3090  -12.5770    0.0000 C   0  0
    4.5070  -12.3830    0.0000 N   0  0
    3.0270  -11.3720    0.0000 N   0  0
    6.6810  -10.3450    0.0000 O   0  0
   10.6960  -13.0270    0.0000 O   0  0
   10.4250  -11.8920    0.0000 O   0  0
    9.5610  -13.2980    0.0000 O   0  5
    9.9930  -12.5950    0.0000 P   0  0
   11.8140  -13.3600    0.0000 O   0  0
   11.0280  -11.9080    0.0000 O   0  5
   12.1460  -12.2410    0.0000 O   0  0
   11.4210  -12.6340    0.0000 P   0  0
   12.8490  -12.6730    0.0000 C   0  0
   13.5750  -12.2810    0.0000 C   0  0
   13.1820  -11.5550    0.0000 C   0  0
   13.9680  -13.0060    0.0000 C   0  0
   14.3000  -11.8880    0.0000 C   0  0  2  0  0  0
   14.9810  -13.1450    0.0000 O   0  0
   15.0030  -12.3200    0.0000 C   0  0
   14.3230  -11.0630    0.0000 O   0  0
   15.7290  -11.9270    0.0000 N   0  0
   16.4320  -12.3590    0.0000 C   0  0
   17.1570  -11.9660    0.0000 C   0  0
   17.8600  -12.3980    0.0000 C   0  0
   18.5860  -12.0060    0.0000 N   0  0
   17.8380  -13.2230    0.0000 O   0  0
   19.2890  -12.4380    0.0000 C   0  0
   20.0140  -12.0450    0.0000 C   0  0
   20.7170  -12.4770    0.0000 S   0  0
   21.4420  -12.0840    0.0000 C   0  0
   22.1450  -12.5160    0.0000 C   0  0
   22.8710  -12.1240    0.0000 C   0  0
   23.5740  -12.5560    0.0000 C   0  0
   24.2990  -12.1630    0.0000 C   0  0
   25.0020  -12.5950    0.0000 C   0  0
   25.7280  -12.2020    0.0000 C   0  0
   26.4310  -12.6340    0.0000 C   0  0
   27.1560  -12.2410    0.0000 C   0  0
   27.8590  -12.6730    0.0000 C   0  0
   28.5840  -12.2810    0.0000 C   0  0
   29.2870  -12.7130    0.0000 C   0  0
   30.0130  -12.3200    0.0000 C   0  0
   30.7160  -12.7520    0.0000 C   0  0
   31.4410  -12.3590    0.0000 C   0  0
   32.1440  -12.7910    0.0000 C   0  0
   32.8700  -12.3980    0.0000 C   0  0
   33.5730  -12.8300    0.0000 C   0  0
   34.2980  -12.4380    0.0000 C   0  0
   35.0010  -12.8700    0.0000 C   0  0
   35.7260  -12.4770    0.0000 C   0  0
   36.4290  -12.9090    0.0000 C   0  0
   37.1550  -12.5160    0.0000 C   0  0
   37.8580  -12.9480    0.0000 C   0  0
   38.5830  -12.5560    0.0000 C   0  0
   39.2860  -12.9880    0.0000 C   0  0
   21.4650  -11.2600    0.0000 O   0  0
  2  1  1  1
  1 15  1  0
  1 20  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 23  1  6
  4  6  1  0
  5  6  1  0
  5  9  1  6
  6  7  1  1
  7  8  1  0
  8 27  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 14 15  2  0
 14 16  1  0
 14 21  1  0
 15 17  1  0
 16 18  2  0
 16 22  1  0
 17 19  2  0
 18 19  1  0
 20 21  2  0
 24 27  1  0
 24 31  1  0
 25 27  2  0
 26 27  1  0
 28 31  2  0
 29 31  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 38  1  0
 36 39  1  1
 37 38  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 75  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  CHG  4  12  -1  13  -1  26  -1  29  -1
M  END
> <Synonyms>
Hexacosanoyl-CoA

> <Source_Id>
HMDB06459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexacosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
13480

> <Molecular_Formula>
C47H82N7O17P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1141.467884

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   14.1370  -11.1260    0.0000 C   0  0
   14.8520  -11.5390    0.0000 C   0  0
   13.4230  -12.3640    0.0000 N   0  3
   14.1370  -10.3010    0.0000 O   0  5
   13.4230  -11.5390    0.0000 O   0  0
   14.8520  -12.3640    0.0000 C   0  0
   14.1370  -12.7760    0.0000 C   0  0
   15.5660  -12.7760    0.0000 O   0  0
   13.0100  -13.0780    0.0000 C   0  0
   12.7080  -11.9510    0.0000 C   0  0
   13.8350  -11.6500    0.0000 C   0  0
   16.9950  -12.7760    0.0000 C   0  0
   17.7090  -12.3640    0.0000 C   0  0
   18.4240  -12.7760    0.0000 C   0  0
   19.1380  -12.3640    0.0000 C   0  0
   19.8530  -12.7760    0.0000 C   0  0
   20.5670  -12.3640    0.0000 C   0  0
   21.2820  -12.7760    0.0000 C   0  0
   21.9960  -12.3640    0.0000 C   0  0
   22.7110  -12.7760    0.0000 C   0  0
   23.4250  -12.3640    0.0000 C   0  0
   24.1400  -12.7760    0.0000 C   0  0
   24.8540  -12.3640    0.0000 C   0  0
   25.5690  -12.7760    0.0000 C   0  0
   26.2830  -12.3640    0.0000 C   0  0
   26.9980  -12.7760    0.0000 C   0  0
   27.7120  -12.3640    0.0000 C   0  0
   28.4260  -12.7760    0.0000 C   0  0
   29.1410  -12.3640    0.0000 C   0  0
   16.2800  -12.3640    0.0000 C   0  0
   16.2800  -11.5390    0.0000 O   0  0
   29.8550  -12.7760    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  6  7  1  0
  6  8  1  0
  8 30  1  0
 12 13  1  0
 12 30  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 32  1  0
 30 31  2  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
Arachidyl carnitine

> <Source_Id>
HMDB06460

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Arachidyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13481

> <Molecular_Formula>
C27H53NO4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.397459

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
    3.9060   -9.8350    0.0000 C   0  0
    3.1910   -9.4220    0.0000 C   0  0
    1.7620   -8.5970    0.0000 N   0  3
    3.9060  -10.6600    0.0000 O   0  5
    4.6200   -9.4220    0.0000 O   0  0
    3.1910   -8.5970    0.0000 C   0  0
    2.4770   -8.1850    0.0000 C   0  0
    3.9060   -8.1850    0.0000 O   0  0
    1.3500   -7.8830    0.0000 C   0  0
    1.0480   -9.0100    0.0000 C   0  0
    2.1750   -9.3120    0.0000 C   0  0
    4.6200   -8.5970    0.0000 C   0  0
    5.1050   -9.2650    0.0000 O   0  0
   11.0500   -8.1850    0.0000 C   0  0
   11.7650   -6.9470    0.0000 C   0  0
   12.4800   -7.3600    0.0000 C   0  0
   10.3360   -8.5970    0.0000 C   0  0
   11.0500   -7.3600    0.0000 C   0  0
    5.3350   -8.1850    0.0000 C   0  0
   12.4800   -8.1850    0.0000 C   0  0
    9.6220   -8.1850    0.0000 C   0  0
    6.0490   -8.5970    0.0000 C   0  0
    8.9070   -8.5970    0.0000 C   0  0
   13.1940   -8.5970    0.0000 C   0  0
   13.9080   -9.8350    0.0000 C   0  0
   13.1940   -9.4220    0.0000 C   0  0
    6.7640   -8.1850    0.0000 C   0  0
    8.1930   -8.1850    0.0000 C   0  0
    7.4780   -8.5970    0.0000 C   0  0
   13.9080  -10.6600    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  6  7  1  0
  6  8  1  0
  8 12  1  0
 12 13  2  0
 12 19  1  0
 14 17  2  0
 14 18  1  0
 15 16  2  0
 15 18  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 20 24  1  0
 21 23  1  0
 22 27  1  0
 23 28  1  0
 24 26  1  0
 25 26  1  0
 25 30  1  0
 27 29  1  0
 28 29  1  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
Linoelaidyl carnitine

> <Source_Id>
HMDB06461

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Linoelaidyl carnitine

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13482

> <Molecular_Formula>
C25H45NO4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.334859

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   18.4900   -5.7300    0.0000 S   0  0
   21.3480   -4.9050    0.0000 O   0  0
   17.7760   -6.1430    0.0000 O   0  0
   22.0620   -6.1430    0.0000 O   0  0
   18.4900   -4.9050    0.0000 O   0  0
   20.6330   -6.9680    0.0000 N   0  0
   19.9190   -5.7300    0.0000 C   0  0
   20.6330   -6.1430    0.0000 C   0  0
   19.2040   -6.1430    0.0000 C   0  0
   21.3480   -5.7300    0.0000 C   0  0
  1  3  1  0
  1  5  2  0
  1  9  1  0
  2 10  1  0
  4 10  2  0
  6  8  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Synonyms>
Homocysteinesulfinic acid

> <Source_Id>
HMDB06462

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Homocysteinesulfinic acid

> <Canonical_Smiles>
NC(CCS(=O)O)C(=O)O

> <MMDid>
13483

> <Molecular_Formula>
C4H9NO4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.02523

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
   13.6040  -20.0370    0.0000 C   0  0
   14.3180  -20.4500    0.0000 C   0  0
   12.8890  -21.2750    0.0000 N   0  3
   13.6040  -19.2120    0.0000 O   0  5
   12.8890  -20.4500    0.0000 O   0  0
   14.3180  -21.2750    0.0000 C   0  0
   13.6040  -21.6870    0.0000 C   0  0
   15.0330  -21.6870    0.0000 O   0  0
   12.4770  -21.9890    0.0000 C   0  0
   12.1750  -20.8620    0.0000 C   0  0
   13.3020  -20.5600    0.0000 C   0  0
   15.7470  -21.2750    0.0000 C   0  0
   15.7470  -20.4500    0.0000 O   0  0
   22.1770  -17.5620    0.0000 C   0  0
   20.7480  -17.5620    0.0000 C   0  0
   22.8920  -17.9750    0.0000 C   0  0
   18.6050  -18.8000    0.0000 C   0  0
   18.6050  -21.2750    0.0000 C   0  0
   17.8900  -19.2120    0.0000 C   0  0
   20.0340  -17.9750    0.0000 C   0  0
   17.8900  -21.6870    0.0000 C   0  0
   21.4630  -17.9750    0.0000 C   0  0
   16.4620  -21.6870    0.0000 C   0  0
   17.1760  -21.2750    0.0000 C   0  0
   17.8900  -20.0370    0.0000 C   0  0
   20.0340  -18.8000    0.0000 C   0  0
   18.6050  -20.4500    0.0000 C   0  0
   19.3190  -19.2120    0.0000 C   0  0
   22.8920  -18.8000    0.0000 C   0  0
   23.6060  -19.2120    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  6  7  1  0
  6  8  1  0
  8 12  1  0
 12 13  2  0
 12 23  1  0
 14 16  2  0
 14 22  1  0
 15 20  2  0
 15 22  1  0
 16 29  1  0
 17 19  2  0
 17 28  1  0
 18 21  2  0
 18 27  1  0
 19 25  1  0
 20 26  1  0
 21 24  1  0
 23 24  1  0
 25 27  1  0
 26 28  1  0
 29 30  1  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
Stearidonyl carnitine

> <Source_Id>
HMDB06463

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Stearidonyl carnitine

> <Canonical_Smiles>
CC\C=C/C\C=C/CC\C=C/CC\C=C/CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13484

> <Molecular_Formula>
C25H41NO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.303559

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
    9.7050  -20.2110    0.0000 C   0  0
    9.7050  -19.3860    0.0000 O   0  0
   15.4210  -19.3860    0.0000 C   0  0
   15.4210  -20.2110    0.0000 C   0  0
    8.9910  -20.6230    0.0000 O   0  0
   10.4200  -20.6230    0.0000 C   0  0
   14.7060  -20.6230    0.0000 C   0  0
   16.1350  -18.9730    0.0000 C   0  0
   11.1340  -20.2110    0.0000 C   0  0
   16.8500  -19.3860    0.0000 C   0  0
   13.9920  -20.2110    0.0000 C   0  0
   20.4220  -18.9730    0.0000 C   0  0
   19.7080  -19.3860    0.0000 C   0  0
   17.5640  -18.9730    0.0000 C   0  0
   11.8480  -20.6230    0.0000 C   0  0
   13.2770  -20.6230    0.0000 C   0  0
   18.9930  -18.9730    0.0000 C   0  0
   12.5630  -20.2110    0.0000 C   0  0
   18.2790  -19.3860    0.0000 C   0  0
   21.1370  -19.3860    0.0000 C   0  0
    7.5620  -18.9730    0.0000 C   0  0
    8.2760  -19.3860    0.0000 C   0  0
    6.8470  -20.2110    0.0000 N   0  3
    7.5620  -18.1480    0.0000 O   0  5
    6.8470  -19.3860    0.0000 O   0  0
    8.2760  -20.2110    0.0000 C   0  0
    7.5620  -20.6230    0.0000 C   0  0
    7.2600  -19.4960    0.0000 C   0  0
    6.4350  -20.9250    0.0000 C   0  0
    6.1330  -19.7980    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1  6  1  0
  3  4  2  0
  3  8  1  0
  4  7  1  0
  5 26  1  0
  6  9  1  0
  7 11  1  0
  8 10  1  0
  9 15  1  0
 10 14  1  0
 11 16  1  0
 12 13  1  0
 12 20  1  0
 13 17  1  0
 14 19  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
 21 22  1  0
 21 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 23 29  1  0
 23 30  1  0
 26 27  1  0
M  CHG  2  23   1  24  -1
M  END
> <Synonyms>
Elaidic carnitine

> <Source_Id>
HMDB06464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Elaidic carnitine

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13485

> <Molecular_Formula>
C25H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.350509

$$$$

  SciTegic01210910592D

 57 60  0  0  1  0            999 V2000
   26.8770   -9.4680    0.0000 C   0  0
   27.6710   -9.6910    0.0000 C   0  0
   26.2870  -10.0440    0.0000 C   0  0
   26.4910  -10.8440    0.0000 N   0  0
   27.2850  -11.0660    0.0000 C   0  0
   27.8750  -10.4900    0.0000 N   0  0
   26.8430   -8.6430    0.0000 N   0  0
   27.6170   -8.3570    0.0000 C   0  0
   28.1280   -9.0040    0.0000 N   0  0
   25.4920   -9.8210    0.0000 N   0  0
   29.4100   -8.2840    0.0000 C   0  0  1  0  0  0
   30.2040   -8.5070    0.0000 C   0  0
   30.2380   -9.3310    0.0000 C   0  0  2  0  0  0
   29.4640   -9.6180    0.0000 O   0  0
   28.9530   -8.9700    0.0000 C   0  0  1  0  0  0
   29.1240   -7.5100    0.0000 O   0  0
   30.8520   -7.9950    0.0000 O   0  0
   30.9250   -9.7880    0.0000 C   0  0
   31.6640   -9.4220    0.0000 O   0  0
   31.6180   -8.3000    0.0000 P   0  0
   31.9230   -7.5330    0.0000 O   0  0
   31.3140   -9.0660    0.0000 O   0  0
   32.3850   -8.6040    0.0000 O   0  0
   32.3510   -9.8800    0.0000 P   0  0
   32.8080   -9.1930    0.0000 O   0  0
   33.0370  -10.3370    0.0000 O   0  0
   31.8930  -10.5660    0.0000 O   0  0
   33.7770   -9.9710    0.0000 P   0  0
   34.1430  -10.7110    0.0000 O   0  0
   34.5160   -9.6050    0.0000 O   0  0
   33.4110   -9.2320    0.0000 O   0  0
   42.3860   -9.6970    0.0000 C   0  0
   41.6460  -10.0630    0.0000 C   0  0
   40.9600   -9.6050    0.0000 N   0  0
   40.2200   -9.9710    0.0000 C   0  0
   39.5340   -9.5140    0.0000 C   0  0
   38.7940   -9.8800    0.0000 C   0  0
   38.1080   -9.4220    0.0000 N   0  0
   37.3680   -9.7880    0.0000 C   0  0
   36.6820   -9.3310    0.0000 C   0  0  1  0  0  0
   35.9420   -9.6970    0.0000 C   0  0
   35.2030  -10.0630    0.0000 C   0  0
   35.5760   -8.9580    0.0000 C   0  0
   36.3080  -10.4360    0.0000 C   0  0
   37.3150  -10.6120    0.0000 O   0  0
   36.7340   -8.5080    0.0000 O   0  0
   40.1670  -10.7950    0.0000 O   0  0
   43.0720  -10.1540    0.0000 S   0  0
   43.8640   -8.9650    0.0000 C   0  0
   43.1780   -8.5080    0.0000 C   0  0
   43.2310   -7.6840    0.0000 C   0  0
   43.9700   -7.3180    0.0000 C   0  0
   44.6570   -7.7760    0.0000 C   0  0
   44.6040   -8.5990    0.0000 C   0  0
   43.8120   -9.7880    0.0000 C   0  0
   44.0230   -6.4950    0.0000 O   0  0
   44.4980  -10.2460    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  1
 11 12  1  0
 11 15  1  0
 11 16  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 55  1  0
 49 50  1  0
 49 54  2  0
 49 55  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 52 56  1  0
 53 54  1  0
 55 57  2  0
M  END
> <Synonyms>
4-hydroxybenzoyl-CoA

> <Source_Id>
HMDB06467

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxybenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4

> <MMDid>
13486

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
   13.3980  -12.2600    0.0000 C   0  0
   12.6830  -11.8470    0.0000 C   0  0
   12.6830  -11.0220    0.0000 C   0  0
   13.3980  -10.6100    0.0000 C   0  0
   14.1120  -11.0220    0.0000 C   0  0
   14.1120  -11.8470    0.0000 C   0  0
   14.8270  -12.2600    0.0000 C   0  0
   15.5410  -11.8470    0.0000 C   0  0
   15.5410  -11.0220    0.0000 N   0  0
   14.8270  -10.6100    0.0000 C   0  0
   14.8270  -13.0850    0.0000 O   0  0
   16.2560  -10.6100    0.0000 C   0  0
   16.2560   -9.7850    0.0000 N   0  0
   16.9700  -11.0220    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
4-Hydroxydebrisoquine

> <Source_Id>
HMDB06468

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxydebrisoquine

> <Canonical_Smiles>
NC(=N)N1CC(O)c2ccccc2C1

> <MMDid>
13487

> <Molecular_Formula>
C10H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.105862

$$$$

  SciTegic01210910592D

 30 29  0  0  1  0            999 V2000
   18.9640  -11.3990    0.0000 C   0  0
   18.9640  -10.5740    0.0000 C   0  0  2  0  0  0
   18.2500  -10.1620    0.0000 C   0  0
   17.5350  -10.5740    0.0000 N   0  3
   19.6790  -10.1620    0.0000 O   0  0
   20.3930  -10.5740    0.0000 C   0  0
   20.3930  -11.3990    0.0000 O   0  0
   21.1080  -10.1620    0.0000 C   0  0
   19.6790  -11.8120    0.0000 C   0  0
   19.6790  -12.6370    0.0000 O   0  0
   20.4990  -11.8980    0.0000 O   0  5
   17.1230   -9.8600    0.0000 C   0  0
   16.8210  -10.9870    0.0000 C   0  0
   17.9480  -11.2890    0.0000 C   0  0
   21.8220  -10.5740    0.0000 C   0  0
   22.5360  -10.1620    0.0000 C   0  0
   23.2510  -10.5740    0.0000 C   0  0
   23.9650  -10.1620    0.0000 C   0  0
   24.6800  -10.5740    0.0000 C   0  0
   25.3940  -10.1620    0.0000 C   0  0
   26.1090  -10.5740    0.0000 C   0  0
   26.8230  -10.1620    0.0000 C   0  0
   26.8230   -9.3370    0.0000 C   0  0
   26.1090   -8.9240    0.0000 C   0  0
   26.1090   -8.0990    0.0000 C   0  0
   26.8230   -7.6870    0.0000 C   0  0
   26.8230   -6.8620    0.0000 C   0  0
   27.5380   -6.4490    0.0000 C   0  0
   27.5380   -5.6240    0.0000 C   0  0
   28.2520   -5.2120    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  1  0
  2  5  1  6
  3  4  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 15  1  0
  9 10  2  0
  9 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2   4   1  11  -1
M  END
> <Synonyms>
Linoleyl carnitine

> <Source_Id>
HMDB06469

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Linoleyl carnitine

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13488

> <Molecular_Formula>
C25H45NO4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.334859

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   15.3110  -10.5030    0.0000 O   0  0
   17.3400  -10.1150    0.0000 O   0  0
   14.1360  -10.9080    0.0000 O   0  0
   15.9670   -9.7180    0.0000 O   0  0
   14.4790  -12.2950    0.0000 O   0  0
   17.9120  -10.7090    0.0000 O   0  0
   18.2550  -12.0960    0.0000 O   0  0
   16.3100  -11.1060    0.0000 C   0  0
   15.5090  -11.3040    0.0000 C   0  0
   16.8820  -11.7000    0.0000 C   0  0
   15.7070  -12.1050    0.0000 C   0  0
   16.5390  -10.3130    0.0000 C   0  0
   14.7080  -11.5020    0.0000 C   0  0
   17.6830  -11.5020    0.0000 C   0  0
  1  9  1  0
  2 12  1  0
  3 13  1  0
  4 12  2  0
  5 13  2  0
  6 14  1  0
  7 14  2  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
  9 13  1  0
 10 14  1  0
M  END
> <Synonyms>
Methylisocitric acid
methylisocitrate
Alpha-Methylisocitric Acid

> <Source_Id>
HMDB06471
CPD-618
DB04072

> <Source>
HMDB
BioCyc
DrugBank

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
Methylisocitric acid

> <Canonical_Smiles>
CC(O)(C(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
13489

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   16.3310  -13.1800    0.0000 C   0  0
   16.3310  -14.0050    0.0000 C   0  0  2  0  0  0
   17.0460  -14.4180    0.0000 C   0  0
   17.7600  -14.0050    0.0000 C   0  0  1  0  0  0
   17.7600  -13.1800    0.0000 C   0  0
   17.0460  -12.7680    0.0000 C   0  0
   17.0460  -11.9430    0.0000 C   0  0
   16.3310  -11.5300    0.0000 C   0  0
   18.4750  -12.7680    0.0000 C   0  0
   18.4750  -14.4180    0.0000 O   0  0
   15.6170  -14.4180    0.0000 O   0  0
   16.3310  -10.7050    0.0000 C   0  0
   17.0460  -10.2930    0.0000 C   0  0
   15.6170  -10.2930    0.0000 C   0  0  1  0  0  0
   15.6170   -9.4680    0.0000 C   0  0  2  0  0  0
   16.3310   -9.0550    0.0000 C   0  0
   17.0460   -9.4680    0.0000 C   0  0
   14.8320  -10.5480    0.0000 C   0  0
   14.3470   -9.8800    0.0000 C   0  0
   14.8320   -9.2130    0.0000 C   0  0  2  0  0  0
   14.5770   -8.4280    0.0000 C   0  0  2  0  0  0
   15.1290   -7.8150    0.0000 C   0  0
   13.7700   -8.2570    0.0000 C   0  0
   13.2180   -8.8700    0.0000 C   0  0
   13.4730   -9.6550    0.0000 O   0  0
   12.4110   -8.6980    0.0000 O   0  0
   15.5310   -8.6470    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 11  1  6
  3  4  1  0
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5  9  2  0
  6  7  2  0
  7  8  1  0
  8 12  2  0
 12 13  1  0
 12 14  1  0
 13 17  1  0
 14 15  1  0
 14 18  1  6
 15 16  1  1
 15 20  1  0
 15 27  1  6
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
Calcitroic acid (D3)

> <Source_Id>
HMDB06472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Calcitroic acid (D3)

> <Canonical_Smiles>
C[C@H](CC(=O)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
13490

> <Molecular_Formula>
C23H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.24571

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   18.9610   -8.6800    0.0000 C   0  0
   19.6760   -9.0920    0.0000 C   0  0  1  0  0  0
   18.2470   -9.0920    0.0000 O   0  0
   19.6760   -9.9170    0.0000 C   0  0  2  0  0  0
   18.2470   -9.9170    0.0000 C   0  0  1  0  0  0
   18.9610  -10.3300    0.0000 C   0  0  2  0  0  0
   18.9050   -7.8050    0.0000 O   0  0
   20.4930   -8.7620    0.0000 N   0  0
   20.3690  -10.4220    0.0000 O   0  0
   18.9000  -11.1760    0.0000 O   0  0
   17.4160  -10.0800    0.0000 C   0  0
   16.5900  -10.1630    0.0000 O   0  0
   21.1990   -8.2790    0.0000 C   0  0
   21.9640   -8.6340    0.0000 O   0  0
   21.4540   -7.4890    0.0000 C   0  0
   19.2540   -6.1320    0.0000 O   0  0
   18.1730   -6.6180    0.0000 O   0  0
   19.8140   -7.1240    0.0000 O   0  0
   18.9830   -6.9310    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  0
  2  4  1  0
  2  8  1  6
  3  5  1  0
  4  6  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  1
  6 10  1  1
  7 19  1  0
  8 13  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 16 19  1  0
 17 19  1  0
 18 19  2  0
M  END
> <Synonyms>
N-Acetyl-D-galactosamine 1-phosphate

> <Source_Id>
HMDB06480

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-galactosamine 1-phosphate

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(=O)(O)O

> <MMDid>
13491

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910592D

 62 62  0  0  0  0            999 V2000
   20.0200  -17.4280    0.0000 C   0  0
   19.3050  -17.0160    0.0000 C   0  0
   18.5910  -17.4280    0.0000 C   0  0
   18.5910  -18.2530    0.0000 C   0  0
   19.3050  -18.6660    0.0000 C   0  0
   20.0200  -18.2530    0.0000 C   0  0
   20.7340  -17.0160    0.0000 O   0  0
   17.8760  -18.6660    0.0000 O   0  0
   17.8760  -17.0160    0.0000 O   0  0
   19.3050  -16.1910    0.0000 O   0  0
   18.5910  -15.7780    0.0000 C   0  0
   19.3050  -19.4910    0.0000 C   0  0
   20.7340  -18.6660    0.0000 C   0  0
   21.4490  -18.2530    0.0000 C   0  0
   22.1630  -18.6660    0.0000 C   0  0
   22.8780  -18.2530    0.0000 C   0  0
   22.1630  -19.4910    0.0000 C   0  0
   22.8780  -19.9030    0.0000 C   0  0
   22.8780  -20.7280    0.0000 C   0  0
   22.1630  -21.1410    0.0000 C   0  0
   21.4490  -20.7280    0.0000 C   0  0
   22.1630  -21.9660    0.0000 C   0  0
   22.8780  -22.3780    0.0000 C   0  0
   22.8780  -23.2030    0.0000 C   0  0
   22.1630  -23.6160    0.0000 C   0  0
   21.4490  -23.2030    0.0000 C   0  0
   22.1630  -24.4410    0.0000 C   0  0
   22.8780  -24.8530    0.0000 C   0  0
   22.8780  -25.6780    0.0000 C   0  0
   22.1630  -26.0910    0.0000 C   0  0
   21.4490  -25.6780    0.0000 C   0  0
   22.1630  -26.9160    0.0000 C   0  0
   22.8780  -27.3280    0.0000 C   0  0
   22.8780  -28.1530    0.0000 C   0  0
   22.1630  -28.5660    0.0000 C   0  0
   21.4490  -28.1530    0.0000 C   0  0
   22.1630  -29.3910    0.0000 C   0  0
   22.8780  -29.8030    0.0000 C   0  0
   22.8780  -30.6280    0.0000 C   0  0
   22.1630  -31.0410    0.0000 C   0  0
   21.4490  -30.6280    0.0000 C   0  0
   22.1630  -31.8660    0.0000 C   0  0
   22.8780  -32.2780    0.0000 C   0  0
   22.8780  -33.1030    0.0000 C   0  0
   22.1630  -33.5160    0.0000 C   0  0
   21.4490  -33.1030    0.0000 C   0  0
   22.1630  -34.3410    0.0000 C   0  0
   22.8780  -34.7530    0.0000 C   0  0
   22.8780  -35.5780    0.0000 C   0  0
   22.1630  -35.9910    0.0000 C   0  0
   21.4490  -35.5780    0.0000 C   0  0
   22.1630  -36.8160    0.0000 C   0  0
   22.8780  -37.2280    0.0000 C   0  0
   22.8780  -38.0530    0.0000 C   0  0
   22.1630  -38.4660    0.0000 C   0  0
   21.4490  -38.0530    0.0000 C   0  0
   22.1630  -39.2910    0.0000 C   0  0
   22.8780  -39.7030    0.0000 C   0  0
   22.8780  -40.5280    0.0000 C   0  0
   22.1630  -40.9410    0.0000 C   0  0
   21.4490  -40.5280    0.0000 C   0  0
   22.1630  -41.7660    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  2  0
  2  3  2  0
  2 10  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  5 12  1  0
  6 13  1  0
 10 11  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
M  END
> <Synonyms>
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Source_Id>
HMDB06484

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=C(O)C(=O)C(=C(C\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C1=O)C

> <MMDid>
13492

> <Molecular_Formula>
C58H88O4

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.66826

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   -7.2920   -0.0640    0.0000 N   0  0
   -7.2920   -0.8890    0.0000 C   0  0
   -6.5770   -1.3020    0.0000 N   0  0
   -5.8630   -0.8890    0.0000 C   0  0
   -5.8630   -0.0640    0.0000 C   0  0
   -5.1480   -1.3020    0.0000 N   0  0
   -4.4340   -0.8890    0.0000 C   0  0
   -4.4340   -0.0640    0.0000 C   0  0
   -5.1480    0.3480    0.0000 N   0  0
   -6.5770    0.3480    0.0000 C   0  0
   -6.5770    1.1730    0.0000 O   0  0
   -5.1480    1.1730    0.0000 C   0  0
   -8.0060   -1.3020    0.0000 N   0  0
   -3.7200    0.3480    0.0000 C   0  0
   -3.7200    1.1730    0.0000 N   0  0
   -3.0050    1.5860    0.0000 C   0  0
   -3.0050    2.4110    0.0000 C   0  0
   -2.2900    2.8230    0.0000 C   0  0
   -1.5760    2.4110    0.0000 C   0  0
   -1.5760    1.5860    0.0000 C   0  0
   -2.2900    1.1730    0.0000 C   0  0
   -0.1470    2.4110    0.0000 N   0  0
   -0.8620    2.8230    0.0000 C   0  0
   -0.8620    3.6480    0.0000 O   0  0
    0.5670    2.8230    0.0000 C   0  0  1  0  0  0
    1.2820    2.4110    0.0000 C   0  0
    1.9960    2.8230    0.0000 C   0  0
    2.7110    2.4110    0.0000 C   0  0
    3.4250    2.8230    0.0000 O   0  0
    2.7110    1.5860    0.0000 O   0  0
    0.5670    3.6480    0.0000 C   0  0
   -0.1470    4.0610    0.0000 O   0  0
    1.2820    4.0610    0.0000 O   0  0
  1  2  2  0
  1 10  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 12  1  0
 10 11  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 22 23  1  0
 22 25  1  0
 23 24  2  0
 25 26  1  6
 25 31  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Synonyms>
5-Methyldihydrofolic acid

> <Source_Id>
HMDB06486

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methyldihydrofolic acid

> <Canonical_Smiles>
CN1C(=CNC2=C1C(=O)N=C(N)N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
13493

> <Molecular_Formula>
C20H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.170983

$$$$

  SciTegic01210910592D

 68 70  0  0  1  0            999 V2000
   15.5660   -7.2000    0.0000 O   0  0
   11.9940   -9.2630    0.0000 O   0  0
   13.4230   -6.7880    0.0000 O   0  0
   19.1390   -9.2630    0.0000 O   0  0
   16.9950   -9.6750    0.0000 O   0  0
    9.8510   -9.6750    0.0000 O   0  0
   14.8520   -6.7880    0.0000 O   0  0
    8.4220   -7.2000    0.0000 O   0  0
   18.4240   -9.6750    0.0000 O   0  0
   11.2800   -9.6750    0.0000 O   0  0
   20.5680   -6.7880    0.0000 O   0  0
    6.2780   -6.7880    0.0000 O   0  0
   21.9970   -6.7880    0.0000 O   0  0
    7.7070   -6.7880    0.0000 O   0  0
   22.7110   -7.2000    0.0000 O   0  0
    4.1350   -8.0250    0.0000 O   0  0
    4.8490   -9.2630    0.0000 O   0  0
   29.1410   -8.4380    0.0000 O   0  0
   14.8520   -8.4380    0.0000 N   0  0
   11.2800   -8.0250    0.0000 N   0  0
   18.4240   -8.0250    0.0000 N   0  0
    7.7070   -8.4380    0.0000 N   0  0
   21.9970   -8.4380    0.0000 N   0  0
   25.5690   -9.6750    0.0000 N   0  0
   27.7120   -9.2630    0.0000 N   0  0
   27.7120  -10.9130    0.0000 N   0  0
   29.1410  -10.9130    0.0000 N   0  0
   29.8560   -9.6750    0.0000 N   0  0
   30.5700  -10.9130    0.0000 N   0  0
   14.1380   -8.0250    0.0000 C   0  0  1  0  0  0
   13.4230   -8.4380    0.0000 C   0  0
   16.9950   -8.0250    0.0000 C   0  0
   17.7100   -8.4380    0.0000 C   0  0  1  0  0  0
   10.5650   -8.4380    0.0000 C   0  0  1  0  0  0
   12.7080   -8.0250    0.0000 C   0  0
   16.2810   -8.4380    0.0000 C   0  0
    9.8510   -8.0250    0.0000 C   0  0
    9.1360   -8.4380    0.0000 C   0  0
   15.5660   -8.0250    0.0000 C   0  0
   11.9940   -8.4380    0.0000 C   0  0
   20.5680   -8.4380    0.0000 C   0  0
   19.8530   -8.0250    0.0000 C   0  0
   21.2820   -8.0250    0.0000 C   0  0  1  0  0  0
   19.1390   -8.4380    0.0000 C   0  0
    6.9930   -8.0250    0.0000 C   0  0  1  0  0  0
   14.1380   -7.2000    0.0000 C   0  0
    8.4220   -8.0250    0.0000 C   0  0
   17.7100   -9.2630    0.0000 C   0  0
    6.2780   -8.4380    0.0000 C   0  0
   10.5650   -9.2630    0.0000 C   0  0
    5.5640   -8.0250    0.0000 C   0  0
   21.2820   -7.2000    0.0000 C   0  0
    6.9930   -7.2000    0.0000 C   0  0
   22.7110   -8.0250    0.0000 C   0  0
   23.4260   -8.4380    0.0000 C   0  0
    4.8490   -8.4380    0.0000 C   0  0
   24.1400   -8.0250    0.0000 C   0  0
   23.4260   -9.2630    0.0000 C   0  0
   24.8550   -9.2630    0.0000 C   0  0
   24.8550   -8.4380    0.0000 C   0  0
   24.1400   -9.6750    0.0000 C   0  0
   26.2840   -9.2630    0.0000 C   0  0
   26.9980   -9.6750    0.0000 C   0  0
   26.9980  -10.5000    0.0000 C   0  0
   28.4270   -9.6750    0.0000 C   0  0
   28.4270  -10.5000    0.0000 C   0  0
   29.1410   -9.2630    0.0000 C   0  0
   29.8560  -10.5000    0.0000 C   0  0
  1 39  2  0
  2 40  2  0
  3 46  1  0
  4 44  2  0
  5 48  1  0
  6 50  1  0
  7 46  2  0
  8 47  2  0
  9 48  2  0
 10 50  2  0
 11 52  1  0
 12 53  1  0
 13 52  2  0
 14 53  2  0
 15 54  2  0
 16 56  1  0
 17 56  2  0
 18 67  2  0
 30 19  1  1
 19 39  1  0
 20 34  1  0
 20 40  1  0
 33 21  1  6
 21 44  1  0
 45 22  1  1
 22 47  1  0
 23 43  1  0
 23 54  1  0
 24 59  1  0
 24 62  1  0
 25 63  2  0
 25 65  1  0
 26 64  2  0
 26 66  1  0
 27 66  1  0
 27 68  1  0
 28 67  1  0
 28 68  2  0
 29 68  1  0
 30 31  1  0
 30 46  1  0
 31 35  1  0
 32 33  1  0
 32 36  1  0
 33 48  1  0
 34 37  1  6
 34 50  1  0
 35 40  1  0
 36 39  1  0
 37 38  1  0
 38 47  1  0
 41 42  1  0
 43 41  1  1
 42 44  1  0
 43 52  1  0
 45 49  1  0
 45 53  1  0
 49 51  1  0
 51 56  1  0
 54 55  1  0
 55 57  2  0
 55 58  1  0
 57 60  1  0
 58 61  2  0
 59 60  2  0
 59 61  1  0
 62 63  1  0
 63 64  1  0
 65 66  2  0
 65 67  1  0
M  END
> <Synonyms>
Pentaglutamyl folate

> <Source_Id>
HMDB06487

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pentaglutamyl folate

> <Canonical_Smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cnc2N1

> <MMDid>
13494

> <Molecular_Formula>
C39H47N11O18

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
11

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.310059

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   13.4060   -7.2940    0.0000 S   0  0
   14.1200   -7.7060    0.0000 O   0  0
   13.8180   -6.5790    0.0000 O   0  0
   12.6910   -6.8810    0.0000 O   0  0
   12.9930   -8.0080    0.0000 O   0  0
   13.4060  -11.4190    0.0000 O   0  5
   14.8350  -11.4190    0.0000 O   0  0
   14.1200  -11.0060    0.0000 N   0  3
   14.1200   -8.5310    0.0000 C   0  0
   14.1200  -10.1810    0.0000 C   0  0
   14.8350   -8.9440    0.0000 C   0  0
   13.4060   -8.9440    0.0000 C   0  0
   14.8350   -9.7690    0.0000 C   0  0
   13.4060   -9.7690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  9  1  0
  6  8  1  0
  7  8  2  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 13  1  0
 12 14  2  0
M  CHG  2   6  -1   8   1
M  END
> <Synonyms>
4-Nitrophenyl sulfate

> <Source_Id>
HMDB06492

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Nitrophenyl sulfate

> <Canonical_Smiles>
OS(=O)(=O)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
13495

> <Molecular_Formula>
C6H5NO6S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.98376

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   19.3380  -29.5880    0.0000 C   0  0
   20.0520  -30.0000    0.0000 C   0  0
   18.6230  -30.8250    0.0000 N   0  3
   19.3380  -28.7620    0.0000 O   0  5
   18.6230  -30.0000    0.0000 O   0  0
   20.0520  -30.8250    0.0000 C   0  0
   19.3380  -31.2380    0.0000 C   0  0
   20.7660  -31.2380    0.0000 O   0  0
   18.2110  -31.5390    0.0000 C   0  0
   17.9090  -30.4120    0.0000 C   0  0
   19.0360  -30.1100    0.0000 C   0  0
   32.9120  -28.3500    0.0000 C   0  0
   32.1980  -28.7620    0.0000 C   0  0
   21.4810  -30.8250    0.0000 C   0  0
   21.4810  -30.0000    0.0000 O   0  0
   24.3390  -30.8250    0.0000 C   0  0
   25.7680  -30.8250    0.0000 C   0  0
   26.4820  -31.2380    0.0000 C   0  0
   28.6260  -30.8250    0.0000 C   0  0
   29.3400  -31.2380    0.0000 C   0  0
   23.6240  -31.2380    0.0000 C   0  0
   25.0530  -31.2380    0.0000 C   0  0
   32.9120  -27.5250    0.0000 C   0  0
   32.1980  -29.5880    0.0000 C   0  0
   22.1960  -31.2380    0.0000 C   0  0
   22.9100  -30.8250    0.0000 C   0  0
   27.1970  -30.8250    0.0000 C   0  0
   27.9110  -31.2380    0.0000 C   0  0
   30.0550  -30.8250    0.0000 C   0  0
   33.6270  -27.1120    0.0000 C   0  0
   31.4840  -30.0000    0.0000 C   0  0
   30.7690  -31.2380    0.0000 C   0  0
   31.4840  -30.8250    0.0000 C   0  0
   33.6270  -26.2880    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  6  7  1  0
  6  8  1  0
  8 14  1  0
 12 13  1  0
 12 23  2  0
 13 24  1  0
 14 15  2  0
 14 25  1  0
 16 21  2  0
 16 22  1  0
 17 18  1  0
 17 22  1  0
 18 27  2  0
 19 20  1  0
 19 28  1  0
 20 29  2  0
 21 26  1  0
 23 30  1  0
 24 31  1  0
 25 26  1  0
 27 28  1  0
 29 32  1  0
 30 34  1  0
 31 33  2  0
 32 33  1  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
Clupanodonyl carnitine

> <Source_Id>
HMDB06496

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Clupanodonyl carnitine

> <Canonical_Smiles>
CC\C=C\CC\C=C\C\C=C\CC\C=C\CC\C=C\CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13496

> <Molecular_Formula>
C29H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.350509

$$$$

  SciTegic01210910592D

 66 68  0  0  1  0            999 V2000
   20.9900  -21.3110    0.0000 S   0  0
   32.4910  -19.7770    0.0000 P   0  0
   31.7150  -21.3360    0.0000 P   0  0
   30.2870  -21.3880    0.0000 P   0  0
   34.6070  -21.1550    0.0000 O   0  0
   33.2660  -19.4940    0.0000 O   0  0
   35.0070  -19.0580    0.0000 O   0  0
   32.4140  -20.8980    0.0000 O   0  0
   32.2080  -19.0020    0.0000 O   0  0
   31.7160  -20.0600    0.0000 O   0  0
   31.0160  -21.7740    0.0000 O   0  0
   32.7740  -20.5520    0.0000 O   0  0
   32.1530  -22.0360    0.0000 O   0  0
   29.5580  -21.0010    0.0000 O   0  0
   31.2770  -20.6370    0.0000 O   0  0
   27.3710  -19.8420    0.0000 O   0  0
   30.6730  -20.6590    0.0000 O   0  0
   29.9000  -22.1170    0.0000 O   0  0
   26.7320  -21.9290    0.0000 O   0  0
   20.2310  -20.1000    0.0000 O   0  0
   23.8760  -22.0320    0.0000 O   0  0
   35.9600  -20.5790    0.0000 N   0  0
   37.2550  -20.2540    0.0000 N   0  0
   36.1710  -22.0710    0.0000 N   0  0
   37.5450  -22.4640    0.0000 N   0  0
   38.5720  -21.4700    0.0000 N   0  0
   25.9730  -20.7180    0.0000 N   0  0
   23.1170  -20.8210    0.0000 N   0  0
   33.8980  -20.0240    0.0000 C   0  0  1  0  0  0
   34.6990  -19.8230    0.0000 C   0  0  2  0  0  0
   33.8420  -20.8470    0.0000 C   0  0  1  0  0  0
   35.1370  -20.5220    0.0000 C   0  0  1  0  0  0
   33.1430  -21.2850    0.0000 C   0  0
   36.3980  -21.2780    0.0000 C   0  0
   36.4890  -19.9460    0.0000 C   0  0
   37.1980  -21.0780    0.0000 C   0  0
   37.7720  -21.6700    0.0000 C   0  0
   28.1300  -21.0530    0.0000 C   0  0
   28.8590  -21.4390    0.0000 C   0  0
   36.7450  -22.6640    0.0000 C   0  0
   27.4010  -20.6660    0.0000 C   0  0  2  0  0  0
   14.5490  -21.1300    0.0000 C   0  0
   13.8500  -21.5680    0.0000 C   0  0
   15.2780  -21.5170    0.0000 C   0  0
   28.5160  -20.3240    0.0000 C   0  0
   27.7430  -21.7820    0.0000 C   0  0
   13.1210  -21.1820    0.0000 C   0  0
   15.9770  -21.0790    0.0000 C   0  0
   12.4220  -21.6200    0.0000 C   0  0
   16.7060  -21.4650    0.0000 C   0  0
   11.6930  -21.2330    0.0000 C   0  0
   17.4050  -21.0270    0.0000 C   0  0
   26.7020  -21.1040    0.0000 C   0  0
   10.9940  -21.6710    0.0000 C   0  0
   18.1340  -21.4140    0.0000 C   0  0
   10.2650  -21.2850    0.0000 C   0  0
   18.8330  -20.9760    0.0000 C   0  0
    9.5660  -21.7230    0.0000 C   0  0
   19.5620  -21.3620    0.0000 C   0  0
   25.2740  -21.1560    0.0000 C   0  0
   24.5450  -20.7700    0.0000 C   0  0
    8.8370  -21.3360    0.0000 C   0  0
   20.2610  -20.9240    0.0000 C   0  0
   23.8460  -21.2080    0.0000 C   0  0
   21.6890  -20.8730    0.0000 C   0  0
   22.4180  -21.2590    0.0000 C   0  0
  1 63  1  0
  1 65  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  3 15  2  0
  4 11  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  1
 30  7  1  1
  8 33  1  0
 14 39  1  0
 41 16  1  6
 19 53  2  0
 20 63  2  0
 21 64  2  0
 32 22  1  6
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 40  1  0
 25 37  1  0
 25 40  2  0
 26 37  1  0
 27 53  1  0
 27 60  1  0
 28 64  1  0
 28 66  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  6
 34 36  1  0
 36 37  2  0
 38 39  1  0
 38 41  1  0
 38 45  1  0
 38 46  1  0
 41 53  1  0
 42 43  1  0
 42 44  1  0
 43 47  1  0
 44 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 52  1  0
 51 54  1  0
 52 55  1  0
 54 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 58 62  1  0
 59 63  1  0
 60 61  1  0
 61 64  1  0
 65 66  1  0
M  END
> <Synonyms>
Heptadecanoyl CoA

> <Source_Id>
HMDB06497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heptadecanoyl CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13497

> <Molecular_Formula>
C38H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.36053

$$$$

  SciTegic01210910592D

 68 70  0  0  1  0            999 V2000
    5.4830  -11.3050    0.0000 N   0  0
    6.3060  -11.2460    0.0000 C   0  0  1  0  0  0
    6.7420  -10.5460    0.0000 C   0  0  1  0  0  0
    6.8360  -11.8780    0.0000 O   0  0
    7.5430  -10.7450    0.0000 C   0  0  1  0  0  0
    7.6010  -11.5680    0.0000 C   0  0  1  0  0  0
    8.3010  -12.0040    0.0000 C   0  0
    8.1740  -10.2140    0.0000 O   0  0
    8.9500  -10.4960    0.0000 P   0  0
    9.2310   -9.7200    0.0000 O   0  0
    8.6680  -11.2710    0.0000 O   0  0
    9.7250  -10.7770    0.0000 O   0  0
    4.1870  -10.9830    0.0000 C   0  0
    4.9520  -10.6730    0.0000 C   0  0
    3.5360  -10.4760    0.0000 C   0  0
    5.0660   -9.8560    0.0000 N   0  0
    3.6500   -9.6580    0.0000 N   0  0
    4.4150   -9.3490    0.0000 C   0  0
    5.0460  -12.0050    0.0000 C   0  0
    4.2450  -11.8060    0.0000 N   0  0
    2.7720  -10.7850    0.0000 N   0  0
    6.4320   -9.7820    0.0000 O   0  0
   10.4290  -12.4890    0.0000 O   0  0
    9.2930  -12.7530    0.0000 O   0  0
    9.0290  -11.6160    0.0000 O   0  0
   10.1660  -11.3530    0.0000 O   0  5
    9.7290  -12.0530    0.0000 P   0  0
   10.7690  -11.3730    0.0000 O   0  0
   11.8850  -11.7130    0.0000 O   0  0
   11.5450  -12.8300    0.0000 O   0  5
   11.1570  -12.1010    0.0000 P   0  0
   12.5860  -12.1500    0.0000 C   0  0
   13.3140  -11.7620    0.0000 C   0  0
   12.9260  -11.0340    0.0000 C   0  0
   13.7020  -12.4900    0.0000 C   0  0
   14.0420  -11.3740    0.0000 C   0  0  1  0  0  0
   14.0700  -10.5490    0.0000 O   0  0
   14.7420  -11.8100    0.0000 C   0  0
   14.7140  -12.6350    0.0000 O   0  0
   15.4700  -11.4220    0.0000 N   0  0
   16.1700  -11.8590    0.0000 C   0  0
   16.8980  -11.4710    0.0000 C   0  0
   17.5980  -11.9070    0.0000 C   0  0
   17.5700  -12.7320    0.0000 O   0  0
   18.3260  -11.5190    0.0000 N   0  0
   19.0260  -11.9560    0.0000 C   0  0
   19.7540  -11.5680    0.0000 C   0  0
   20.4540  -12.0040    0.0000 S   0  0
   21.1820  -11.6160    0.0000 C   0  0
   21.2100  -10.7920    0.0000 O   0  0
   21.8820  -12.0530    0.0000 C   0  0
   22.6100  -11.6650    0.0000 C   0  0
   23.3100  -12.1010    0.0000 C   0  0
   24.0380  -11.7130    0.0000 C   0  0
   24.7380  -12.1500    0.0000 C   0  0
   25.4660  -11.7620    0.0000 C   0  0
   26.1670  -12.1980    0.0000 C   0  0
   26.8950  -11.8100    0.0000 C   0  0
   27.5950  -12.2470    0.0000 C   0  0
   28.3230  -11.8590    0.0000 C   0  0
   29.0230  -12.2950    0.0000 C   0  0
   29.7510  -11.9070    0.0000 C   0  0
   30.4510  -12.3440    0.0000 C   0  0
   31.1790  -11.9560    0.0000 C   0  0
   31.8790  -12.3920    0.0000 C   0  0
   32.6070  -12.0040    0.0000 C   0  0
   33.3070  -12.4410    0.0000 C   0  0
   22.6380  -10.8400    0.0000 O   0  0
  2  1  1  1
  1 14  1  0
  1 19  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 22  1  6
  4  6  1  0
  5  6  1  0
  5  8  1  6
  6  7  1  1
  7 25  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 13 14  2  0
 13 15  1  0
 13 20  1  0
 14 16  1  0
 15 17  2  0
 15 21  1  0
 16 18  2  0
 17 18  1  0
 19 20  2  0
 23 27  1  0
 23 31  1  0
 24 27  2  0
 25 27  1  0
 26 27  1  0
 28 31  2  0
 29 31  1  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 68  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  CHG  2  26  -1  30  -1
M  END
> <Synonyms>
3-Oxooctadecanoyl-CoA

> <Source_Id>
HMDB06498

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxooctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13498

> <Molecular_Formula>
C39H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1045.338697

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   11.2860  -11.2670    0.0000 O   0  0
   13.4100  -13.1790    0.0000 C   0  0  2  0  0  0
   14.1630  -13.5150    0.0000 C   0  0
   12.8580  -13.7920    0.0000 C   0  0
   14.0770  -14.3350    0.0000 C   0  0
   13.2700  -14.5070    0.0000 C   0  0
   13.1550  -12.3950    0.0000 C   0  0
   14.8780  -13.1020    0.0000 C   0  0  1  0  0  0
   14.0230  -12.6270    0.0000 C   0  0
   12.0500  -13.6210    0.0000 C   0  0
   12.3480  -12.2230    0.0000 C   0  0
   15.5920  -13.5150    0.0000 C   0  0
   11.7960  -12.8360    0.0000 C   0  0
   14.8780  -12.2770    0.0000 C   0  0
   16.3070  -13.1020    0.0000 C   0  0
   11.4980  -14.2340    0.0000 C   0  0
   17.0210  -13.5150    0.0000 C   0  0
   10.6920  -14.0620    0.0000 C   0  0
   17.7360  -13.1020    0.0000 C   0  0
   10.4370  -13.2780    0.0000 C   0  0
   10.9890  -12.6650    0.0000 C   0  0
   17.7360  -12.2770    0.0000 C   0  0
   18.4500  -13.5150    0.0000 C   0  0
    9.6300  -13.1060    0.0000 C   0  0
   10.7340  -11.8800    0.0000 C   0  0  2  0  0  0
    9.3750  -12.3220    0.0000 C   0  0
    9.9270  -11.7080    0.0000 C   0  0
    9.0780  -13.7190    0.0000 C   0  0
 25  1  1  6
  2  3  1  0
  2  4  1  0
  2  7  1  6
  2  9  1  1
  3  5  1  0
  3  8  1  0
  4  6  1  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
  8 12  1  0
  8 14  1  6
 10 13  2  0
 10 16  1  0
 11 13  1  0
 12 15  1  0
 15 17  1  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 19 23  1  0
 20 21  1  0
 20 24  2  0
 21 25  1  0
 24 26  1  0
 24 28  1  0
 25 27  1  0
 26 27  1  0
M  END
> <Synonyms>
Previtamin D3

> <Source_Id>
HMDB06500

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Previtamin D3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CCC2C(=CCC[C@]12C)\C=C/C3=C(C)CC[C@H](O)C3

> <MMDid>
13499

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 53 58  0  0  1  0            999 V2000
    6.5010  -14.4970    0.0000 N   0  0
    7.0530  -13.8840    0.0000 C   0  0
    5.6940  -14.3260    0.0000 C   0  0
    6.7980  -13.1000    0.0000 N   0  0
    5.4390  -13.5410    0.0000 C   0  0
    5.9910  -12.9280    0.0000 C   0  0
    4.6860  -13.2060    0.0000 N   0  0
    4.7720  -12.3850    0.0000 C   0  0
    5.5790  -12.2140    0.0000 N   0  0
    5.1420  -14.9390    0.0000 N   0  0
    5.9140  -11.4600    0.0000 C   0  0
    6.7210  -11.2880    0.0000 O   0  0
    5.5020  -10.7460    0.0000 C   0  0
    6.8080  -10.4680    0.0000 C   0  0
    6.0540  -10.1320    0.0000 C   0  0
    4.6810  -10.6590    0.0000 O   0  0
    5.8820   -9.3260    0.0000 O   0  0
    7.5220  -10.0560    0.0000 C   0  0
    8.9510  -10.0560    0.0000 P   0  0
    8.5380   -9.3410    0.0000 O   0  0
    9.3630  -10.7700    0.0000 O   0  5
    9.6650   -9.6430    0.0000 O   0  0
    8.2360  -10.4680    0.0000 O   0  0
   10.3800  -10.0560    0.0000 P   0  0
    9.9670  -10.7700    0.0000 O   0  0
   10.7920   -9.3410    0.0000 O   0  5
   11.0940  -10.4680    0.0000 O   0  0
   11.8090  -10.0560    0.0000 P   0  0
   11.3960   -9.3410    0.0000 O   0  0
   12.2210  -10.7700    0.0000 O   0  5
   12.5230   -9.6430    0.0000 O   0  0
   13.2380  -10.0560    0.0000 P   0  0
   12.8250  -10.7700    0.0000 O   0  0
   13.6500   -9.3410    0.0000 O   0  5
   13.9520  -10.4680    0.0000 O   0  0
   16.7490  -13.5410    0.0000 N   0  0
   16.1970  -12.9280    0.0000 C   0  0
   16.6100  -12.2140    0.0000 N   0  0
   17.5030  -13.2060    0.0000 C   0  0
   17.4170  -12.3850    0.0000 C   0  0
   18.2570  -13.5410    0.0000 C   0  0
   18.9240  -13.0560    0.0000 N   0  0
   18.0840  -11.9000    0.0000 N   0  0
   18.8380  -12.2360    0.0000 C   0  0
   18.3430  -14.3620    0.0000 N   0  0
   15.3810  -10.4680    0.0000 C   0  0
   15.4670  -11.2880    0.0000 O   0  0
   16.1350  -10.1320    0.0000 C   0  0
   16.2740  -11.4600    0.0000 C   0  0
   16.6870  -10.7460    0.0000 C   0  0
   16.3060   -9.3260    0.0000 O   0  0
   17.5070  -10.6590    0.0000 O   0  0
   14.6670  -10.0560    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3 10  1  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 14 15  1  0
 14 18  1  0
 15 17  1  0
 18 23  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 19 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 53  1  0
 36 37  2  0
 36 39  1  0
 37 38  1  0
 38 40  1  0
 38 49  1  0
 39 40  2  0
 39 41  1  0
 40 43  1  0
 41 42  2  0
 41 45  1  0
 42 44  1  0
 43 44  2  0
 46 47  1  0
 46 48  1  0
 46 53  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  0
 49 50  1  0
 50 52  1  0
M  CHG  4  21  -1  26  -1  30  -1  34  -1
M  END
> <Synonyms>
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Source_Id>
HMDB06502

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O

> <MMDid>
13500

> <Molecular_Formula>
C20H24N10O19P4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
832.014777

$$$$

  SciTegic01210910592D

 57 60  0  0  1  0            999 V2000
   24.6630   -6.0730    0.0000 S   0  0
   13.1140   -7.1910    0.0000 P   0  0
   13.9460   -5.6610    0.0000 P   0  0
   15.3750   -5.6610    0.0000 P   0  0
   11.0490   -5.7380    0.0000 O   0  0
   12.3290   -7.4460    0.0000 O   0  0
   10.5740   -7.8190    0.0000 O   0  0
   13.2310   -6.0730    0.0000 O   0  0
   13.3690   -7.9750    0.0000 O   0  0
   13.8980   -6.9360    0.0000 O   0  0
   14.6600   -5.2480    0.0000 O   0  0
   16.0890   -6.0730    0.0000 O   0  0
   12.8590   -6.4060    0.0000 O   0  0
   13.5330   -4.9460    0.0000 O   0  0
   18.2320   -7.3110    0.0000 O   0  0
   14.3580   -6.3750    0.0000 O   0  0
   14.9620   -6.3750    0.0000 O   0  0
   15.7870   -4.9460    0.0000 O   0  0
   18.9470   -5.2480    0.0000 O   0  0
   21.8050   -5.2480    0.0000 O   0  0
   25.3770   -7.3110    0.0000 O   0  0
    9.6760   -6.2640    0.0000 N   0  0
    8.3700   -6.5420    0.0000 N   0  0
    9.5180   -4.7650    0.0000 N   0  0
    8.1590   -4.3240    0.0000 N   0  0
    7.0980   -5.2800    0.0000 N   0  0
   19.6620   -6.4860    0.0000 N   0  0
   22.5190   -6.4860    0.0000 N   0  0
   11.7160   -6.8940    0.0000 C   0  0  1  0  0  0
   10.9090   -7.0650    0.0000 C   0  0  2  0  0  0
   11.8020   -6.0730    0.0000 C   0  0  1  0  0  0
   10.4970   -6.3510    0.0000 C   0  0  1  0  0  0
   12.5170   -5.6610    0.0000 C   0  0
    9.2640   -5.5500    0.0000 C   0  0
    9.1240   -6.8780    0.0000 C   0  0
    8.4570   -5.7220    0.0000 C   0  0
   17.5180   -6.0730    0.0000 C   0  0
   18.2320   -6.4860    0.0000 C   0  0  2  0  0  0
   16.8040   -5.6610    0.0000 C   0  0
    7.9050   -5.1080    0.0000 C   0  0
   17.1060   -6.7880    0.0000 C   0  0
   17.9300   -5.3590    0.0000 C   0  0
    8.9660   -4.1520    0.0000 C   0  0
   18.9470   -6.0730    0.0000 C   0  0
   20.3760   -6.0730    0.0000 C   0  0
   21.0900   -6.4860    0.0000 C   0  0
   21.8050   -6.0730    0.0000 C   0  0
   23.2340   -6.0730    0.0000 C   0  0
   23.9480   -6.4860    0.0000 C   0  0
   25.3770   -6.4860    0.0000 C   0  0
   26.0920   -6.0730    0.0000 C   0  0
   26.8060   -6.4860    0.0000 C   0  0
   27.5210   -6.0730    0.0000 C   0  0
   26.8060   -7.3110    0.0000 C   0  0
   28.2350   -6.4860    0.0000 C   0  0
   27.5210   -7.7230    0.0000 C   0  0
   28.2350   -7.3110    0.0000 C   0  0
  1 49  1  0
  1 50  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 13  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 16  2  0
  4 11  1  0
  4 12  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
 29  6  1  1
 30  7  1  1
  8 33  1  0
 12 39  1  0
 38 15  1  6
 19 44  2  0
 20 47  2  0
 21 50  2  0
 32 22  1  6
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 43  1  0
 25 40  1  0
 25 43  2  0
 26 40  1  0
 27 44  1  0
 27 45  1  0
 28 47  1  0
 28 48  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  6
 34 36  1  0
 36 40  2  0
 37 38  1  0
 37 39  1  0
 37 41  1  0
 37 42  1  0
 38 44  1  0
 45 46  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  2  0
 55 57  2  0
 56 57  1  0
M  END
> <Synonyms>
Phenylacetyl-CoA

> <Source_Id>
HMDB06503

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4

> <MMDid>
13501

> <Molecular_Formula>
C29H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.15708

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   11.4420   -7.8920    0.0000 O   0  0
   16.2840   -8.9210    0.0000 C   0  0  1  0  0  0
   15.7320   -9.5340    0.0000 C   0  0  1  0  0  0
   17.0380   -9.2560    0.0000 C   0  0  2  0  0  0
   14.6700   -8.5780    0.0000 C   0  0  2  0  0  0
   16.0290   -8.1360    0.0000 C   0  0
   16.1450  -10.2480    0.0000 C   0  0
   14.9250   -9.3620    0.0000 C   0  0
   16.9520  -10.0770    0.0000 C   0  0
   13.8630   -8.4060    0.0000 C   0  0  1  0  0  0
   15.2220   -7.9650    0.0000 C   0  0
   17.7520   -8.8440    0.0000 C   0  0  1  0  0  0
   16.8970   -8.3690    0.0000 C   0  0
   13.3110   -9.0190    0.0000 C   0  0
   13.6080   -7.6220    0.0000 C   0  0
   14.3730   -9.9750    0.0000 C   0  0
   14.4150   -7.7930    0.0000 C   0  0
   18.4670   -9.2560    0.0000 C   0  0
   13.5660   -9.8040    0.0000 C   0  0
   12.5040   -8.8480    0.0000 C   0  0
   12.8010   -7.4500    0.0000 C   0  0
   17.7520   -8.0190    0.0000 C   0  0
   12.2490   -8.0630    0.0000 C   0  0  2  0  0  0
   19.1810   -8.8440    0.0000 C   0  0
   19.8960   -9.2560    0.0000 C   0  0
   20.6100   -8.8440    0.0000 C   0  0
   20.6100   -8.0190    0.0000 C   0  0
   21.3250   -9.2560    0.0000 C   0  0
 23  1  1  1
  2  3  1  0
  2  4  1  0
  2  6  1  6
  2 13  1  1
  3  7  1  1
  3  8  1  0
  4  9  1  1
  4 12  1  0
  5  8  1  0
  5 10  1  0
  5 11  1  6
  6 11  1  0
  7  9  1  0
  8 16  2  0
 10 14  1  0
 10 15  1  1
 10 17  1  6
 12 18  1  0
 12 22  1  6
 14 19  2  0
 14 20  1  0
 15 21  1  0
 16 19  1  0
 18 24  1  0
 20 23  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
Lumisterol 3

> <Source_Id>
HMDB06505

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lumisterol 3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
13502

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 69 72  0  0  1  0            999 V2000
   13.5760   -7.3170    0.0000 N   0  0
   13.8620   -8.0910    0.0000 C   0  0  1  0  0  0
   12.7810   -7.0940    0.0000 C   0  0
   12.7480   -6.2700    0.0000 C   0  0
   13.4050   -8.7770    0.0000 C   0  0  1  0  0  0
   13.9160   -9.4240    0.0000 C   0  0  1  0  0  0
   13.5210   -5.9830    0.0000 N   0  0
   14.0330   -6.6300    0.0000 C   0  0
   14.6560   -8.3130    0.0000 O   0  0
   14.6900   -9.1380    0.0000 C   0  0  2  0  0  0
   12.0170   -5.8870    0.0000 C   0  0
   12.0840   -7.5350    0.0000 N   0  0
   13.6940  -10.2190    0.0000 O   0  0
   11.3200   -6.3280    0.0000 N   0  0
   15.3770   -9.5950    0.0000 C   0  0
   11.3530   -7.1520    0.0000 C   0  0
   16.1160   -9.2290    0.0000 O   0  0
   12.5800   -8.8110    0.0000 O   0  0
   11.9830   -5.0620    0.0000 N   0  0
   12.8940  -10.4230    0.0000 P   0  0
   12.6900   -9.6240    0.0000 O   0  0
   13.0980  -11.2220    0.0000 O   0  0
   12.0950  -10.6270    0.0000 O   0  0
   16.8030   -9.6860    0.0000 P   0  0
   17.4890  -10.1440    0.0000 O   0  0
   16.3450  -10.3730    0.0000 O   0  0
   17.2600   -9.0000    0.0000 O   0  0
   18.2290   -9.7780    0.0000 P   0  0
   18.9680   -9.4120    0.0000 O   0  0
   17.8630   -9.0390    0.0000 O   0  0
   18.5940  -10.5170    0.0000 O   0  0
   26.8380   -9.5040    0.0000 C   0  0
   26.0980   -9.8700    0.0000 C   0  0
   25.4120   -9.4120    0.0000 N   0  0
   24.6720   -9.7780    0.0000 C   0  0
   23.9860   -9.3210    0.0000 C   0  0
   23.2460   -9.6860    0.0000 C   0  0
   22.5590   -9.2290    0.0000 N   0  0
   21.8200   -9.5950    0.0000 C   0  0
   21.1330   -9.1380    0.0000 C   0  0
   20.3940   -9.5040    0.0000 C   0  0
   19.6550   -9.8700    0.0000 C   0  0
   20.0280   -8.7640    0.0000 C   0  0
   20.7600  -10.2430    0.0000 C   0  0
   21.1860   -8.3140    0.0000 O   0  0
   21.7670  -10.4180    0.0000 O   0  0
   24.6190  -10.6010    0.0000 O   0  0
   27.5240   -9.9610    0.0000 S   0  0
   25.7810   -3.6490    0.0000 C   0  0
   25.7280   -4.4720    0.0000 C   0  0
   26.5210   -3.2830    0.0000 C   0  0
   25.0950   -3.1920    0.0000 C   0  0
   26.4150   -4.9300    0.0000 C   0  0
   28.3160   -8.7720    0.0000 C   0  0
   28.2640   -9.5950    0.0000 C   0  0
   26.9960   -7.0340    0.0000 C   0  0
   27.6300   -8.3140    0.0000 C   0  0
   26.3620   -5.7530    0.0000 C   0  0
   27.6820   -7.4910    0.0000 C   0  0
   27.0490   -6.2100    0.0000 C   0  0
   28.9500  -10.0520    0.0000 O   0  0
   26.5730   -2.4600    0.0000 C   0  0
   25.1470   -2.3680    0.0000 C   0  0
   27.2070   -3.7400    0.0000 C   0  0
   24.6140   -3.8620    0.0000 C   0  0
   24.2700   -3.1680    0.0000 C   0  0
   25.8870   -2.0020    0.0000 C   0  0
   26.8900   -8.6800    0.0000 C   0  0
   25.6230   -6.1190    0.0000 C   0  0
  2  1  1  6
  1  3  1  0
  1  8  1  0
  2  5  1  0
  2  9  1  0
  3  4  2  0
  3 12  1  0
  4  7  1  0
  4 11  1  0
  5  6  1  0
  5 18  1  1
  6 10  1  0
  6 13  1  1
  7  8  2  0
  9 10  1  0
 10 15  1  6
 11 14  2  0
 11 19  1  0
 12 16  2  0
 13 20  1  0
 14 16  1  0
 15 17  1  0
 17 24  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 29 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 46  2  0
 40 41  1  0
 40 45  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 55  1  0
 49 50  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 51 62  1  0
 51 64  1  0
 52 63  1  0
 52 65  1  0
 52 66  1  0
 53 58  1  0
 54 55  1  0
 54 57  2  0
 55 61  2  0
 56 59  2  0
 56 60  1  0
 57 59  1  0
 57 68  1  0
 58 60  2  0
 58 69  1  0
 62 67  1  0
 63 67  1  0
M  END
> <Synonyms>
Retinoyl CoA

> <Source_Id>
HMDB06508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Retinoyl CoA

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)/C)\C=C\C4=C(C)CCCC4(C)C

> <MMDid>
13503

> <Molecular_Formula>
C41H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1049.31358

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   13.7650  -14.0240    0.0000 C   0  0
   11.7020  -14.7390    0.0000 N   0  3
   12.9400  -14.0240    0.0000 C   0  0
   12.5270  -14.7390    0.0000 C   0  0
   11.7020  -15.5640    0.0000 C   0  0
   10.8770  -14.7390    0.0000 C   0  0
   11.7020  -13.9140    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  4  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
Nervonyl carnitine

> <Source_Id>
HMDB06509

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Nervonyl carnitine

> <Canonical_Smiles>
CCC[N+](C)(C)C

> <MMDid>
13504

> <Molecular_Formula>
C6H16N

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
102.128823

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   13.6320  -10.5280    0.0000 C   0  0
   14.3460  -10.9400    0.0000 C   0  0
   12.9170  -11.7660    0.0000 N   0  3
   13.6320   -9.7030    0.0000 O   0  5
   12.9170  -10.9400    0.0000 O   0  0
   14.3460  -11.7660    0.0000 C   0  0
   13.6320  -12.1780    0.0000 C   0  0
   15.0610  -12.1780    0.0000 O   0  0
   12.5050  -12.4800    0.0000 C   0  0
   12.2030  -11.3530    0.0000 C   0  0
   13.3300  -11.0510    0.0000 C   0  0
   15.7750  -10.9400    0.0000 O   0  0
   16.4900  -12.1780    0.0000 C   0  0
   17.2040  -11.7660    0.0000 C   0  0
   18.6330   -4.3400    0.0000 C   0  0
   19.3480  -12.1780    0.0000 C   0  0
   17.2040   -5.9900    0.0000 C   0  0
   20.7760  -10.5280    0.0000 C   0  0
   17.9180   -8.0530    0.0000 C   0  0
   20.0620   -8.4660    0.0000 C   0  0
   18.6330   -3.5160    0.0000 C   0  0
   15.7750  -11.7660    0.0000 C   0  0
   17.9180  -12.1780    0.0000 C   0  0
   17.9180   -4.7530    0.0000 C   0  0
   18.6330  -11.7660    0.0000 C   0  0
   17.9180   -5.5780    0.0000 C   0  0
   20.0620  -11.7660    0.0000 C   0  0
   17.2040   -6.8160    0.0000 C   0  0
   20.0620  -10.9400    0.0000 C   0  0
   17.9180   -7.2280    0.0000 C   0  0
   20.7760   -9.7030    0.0000 C   0  0
   18.6330   -8.4660    0.0000 C   0  0
   20.0620   -9.2900    0.0000 C   0  0
   19.3480   -8.0530    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  6  7  1  0
  6  8  1  0
  8 22  1  0
 12 22  2  0
 13 14  1  0
 13 22  1  0
 14 23  1  0
 15 21  1  0
 15 24  1  0
 16 25  1  0
 16 27  1  0
 17 26  1  0
 17 28  1  0
 18 29  1  0
 18 31  1  0
 19 30  1  0
 19 32  1  0
 20 33  1  0
 20 34  1  0
 23 25  2  0
 24 26  2  0
 27 29  2  0
 28 30  2  0
 31 33  2  0
 32 34  2  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
Cervonyl carnitine

> <Source_Id>
HMDB06510

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cervonyl carnitine

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
13505

> <Molecular_Formula>
C29H45NO4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.334859

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    9.5450   -8.3040    0.0000 C   0  0
   10.2600   -7.8920    0.0000 C   0  0
   10.9740   -8.3040    0.0000 C   0  0
   11.6880   -7.8920    0.0000 C   0  0
   12.4030   -8.3040    0.0000 C   0  0  2  0  0  0
   13.1170   -7.8920    0.0000 C   0  0
   13.8320   -8.3040    0.0000 O   0  0
    8.8310   -7.8920    0.0000 O   0  0
    9.5450   -9.1300    0.0000 O   0  0
   10.2600   -7.0670    0.0000 O   0  0
   10.9740   -9.1300    0.0000 O   0  0
   11.6880   -7.0670    0.0000 O   0  0
   12.4030   -9.1300    0.0000 O   0  0
  1  2  1  0
  1  8  1  0
  1  9  2  0
  2  3  1  0
  2 10  2  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 13  1  6
  6  7  1  0
M  END
> <Synonyms>
2,3-Dioxo-L-gulonate

> <Source_Id>
HMDB06511

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,3-Dioxo-L-gulonate

> <Canonical_Smiles>
OC[C@H](O)C(O)C(=O)C(=O)C(=O)O

> <MMDid>
13506

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   18.0510   -5.1530    0.0000 S   0  0
   17.3360   -4.7400    0.0000 S   0  0
   15.9070   -3.9150    0.0000 O   0  0
   20.9080   -5.1530    0.0000 O   0  0
   15.1930   -5.9780    0.0000 O   0  0
   20.1940   -3.9150    0.0000 O   0  0
   14.4780   -4.7400    0.0000 O   0  0
   19.4800   -5.9780    0.0000 N   0  0
   19.4800   -5.1530    0.0000 C   0  0  1  0  0  0
   18.7650   -4.7400    0.0000 C   0  0
   15.9070   -4.7400    0.0000 C   0  0
   16.6220   -5.1530    0.0000 C   0  0
   20.1940   -4.7400    0.0000 C   0  0
   15.1930   -5.1530    0.0000 C   0  0
  1  2  1  0
  1 10  1  0
  2 12  1  0
  3 11  1  0
  4 13  1  0
  5 14  1  0
  6 13  2  0
  7 14  2  0
  9  8  1  1
  9 10  1  0
  9 13  1  0
 11 12  1  0
 11 14  1  0
M  END
> <Synonyms>
3-mercaptolactate-cysteine disulfide

> <Source_Id>
HMDB06512

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-mercaptolactate-cysteine disulfide

> <Canonical_Smiles>
N[C@@H](CSSCC(O)C(=O)O)C(=O)O

> <MMDid>
13507

> <Molecular_Formula>
C6H11NO5S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.007866

$$$$

  SciTegic01210910592D

 71 73  0  0  1  0            999 V2000
   22.5570    1.5490    0.0000 C   0  0
   22.5960    0.7250    0.0000 C   0  0
   21.8240    1.9280    0.0000 C   0  0
   21.1300    1.4820    0.0000 N   0  0
   21.1690    0.6580    0.0000 C   0  0
   21.9020    0.2790    0.0000 N   0  0
   23.3290    1.8410    0.0000 N   0  0
   23.8450    1.1970    0.0000 C   0  0
   23.3920    0.5070    0.0000 N   0  0
   21.7860    2.7520    0.0000 N   0  0
   23.2300   -0.9540    0.0000 C   0  0
   23.7460   -1.5980    0.0000 C   0  0  2  0  0  0
   24.5180   -1.3060    0.0000 C   0  0  2  0  0  0
   24.4790   -0.4820    0.0000 O   0  0
   23.6840   -0.2640    0.0000 C   0  0  1  0  0  0
   22.4060   -0.9930    0.0000 O   0  0
   23.5280   -2.3940    0.0000 O   0  0
   25.2080   -1.7590    0.0000 C   0  0
   25.9450   -1.3890    0.0000 O   0  0
   22.7300   -2.6030    0.0000 P   0  0
   22.9400   -3.4010    0.0000 O   0  0
   22.5210   -1.8050    0.0000 O   0  0
   21.9320   -2.8120    0.0000 O   0  0
   26.6340   -1.8420    0.0000 P   0  0
   27.0870   -1.1520    0.0000 O   0  0
   27.3240   -2.2950    0.0000 O   0  0
   26.1810   -2.5310    0.0000 O   0  0
   28.0610   -1.9240    0.0000 P   0  0
   28.4310   -2.6610    0.0000 O   0  0
   28.7980   -1.5530    0.0000 O   0  0
   27.6900   -1.1870    0.0000 O   0  0
   36.6680   -1.5950    0.0000 C   0  0
   35.9300   -1.9650    0.0000 C   0  0
   35.2410   -1.5120    0.0000 N   0  0
   34.5040   -1.8830    0.0000 C   0  0
   33.8140   -1.4300    0.0000 C   0  0
   33.0770   -1.8000    0.0000 C   0  0
   32.3880   -1.3480    0.0000 N   0  0
   31.6510   -1.7180    0.0000 C   0  0
   30.9610   -1.2650    0.0000 C   0  0  1  0  0  0
   30.2240   -1.6360    0.0000 C   0  0
   29.4870   -2.0060    0.0000 C   0  0
   29.8540   -0.8990    0.0000 C   0  0
   30.5950   -2.3730    0.0000 C   0  0
   31.6030   -2.5420    0.0000 O   0  0
   31.0090   -0.4420    0.0000 O   0  0
   34.4560   -2.7060    0.0000 O   0  0
   37.3570   -2.0480    0.0000 S   0  0
   35.5740    4.2530    0.0000 C   0  0
   35.5260    3.4300    0.0000 C   0  0
   36.2160    2.9760    0.0000 C   0  0
   36.1680    2.1530    0.0000 C   0  0
   36.8580    1.7000    0.0000 C   0  0
   36.8100    0.8760    0.0000 C   0  0
   37.5000    0.4230    0.0000 C   0  0
   38.2370    0.7940    0.0000 C   0  0
   38.2840    1.6180    0.0000 C   0  0
   39.0210    1.9880    0.0000 C   0  0
   39.7110    1.5350    0.0000 C   0  0
   40.4480    1.9060    0.0000 C   0  0
   41.1380    1.4530    0.0000 C   0  0
   41.0900    0.6290    0.0000 C   0  0
   41.7800    0.1760    0.0000 C   0  0
   41.7320   -0.6470    0.0000 C   0  0
   40.9950   -1.0180    0.0000 C   0  0
   40.9470   -1.8420    0.0000 C   0  0
   40.2100   -2.2120    0.0000 C   0  0
   39.5210   -1.7590    0.0000 C   0  0
   38.7840   -2.1300    0.0000 C   0  0
   38.0940   -1.6770    0.0000 C   0  0
   38.1420   -0.8530    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 70  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
Docosa-4,7,10,13,16-pentaenoyl CoA

> <Source_Id>
HMDB06513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Docosa-4,7,10,13,16-pentaenoyl CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13508

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   23.9790   -8.1500    0.0000 C   0  0
   24.7330   -8.4860    0.0000 C   0  0
   23.3120   -8.6350    0.0000 C   0  0
   23.3980   -9.4560    0.0000 N   0  0
   24.1520   -9.7910    0.0000 C   0  0
   24.8190   -9.3060    0.0000 N   0  0
   24.0660   -7.3300    0.0000 N   0  0
   24.8730   -7.1580    0.0000 C   0  0
   25.2850   -7.8720    0.0000 N   0  0
   22.5580   -8.2990    0.0000 N   0  0
   26.5180   -8.6730    0.0000 C   0  0
   27.3250   -8.5020    0.0000 C   0  0  2  0  0  0
   27.4110   -7.6810    0.0000 C   0  0  2  0  0  0
   26.6580   -7.3460    0.0000 O   0  0
   26.1060   -7.9590    0.0000 C   0  0  1  0  0  0
   26.1830   -9.4270    0.0000 O   0  0
   27.9380   -9.0540    0.0000 O   0  0
   28.1260   -7.2690    0.0000 C   0  0
   28.8400   -7.6810    0.0000 O   0  0
   27.7670   -9.8610    0.0000 P   0  0
   28.5740  -10.0320    0.0000 O   0  0
   26.9600   -9.6890    0.0000 O   0  0
   27.5950  -10.6680    0.0000 O   0  0
   29.5550   -7.2690    0.0000 P   0  0
   29.9670   -7.9830    0.0000 O   0  0
   30.2690   -6.8560    0.0000 O   0  0
   29.1420   -6.5540    0.0000 O   0  0
   30.9840   -7.2690    0.0000 P   0  0
   31.3960   -6.5540    0.0000 O   0  0
   31.6980   -7.6810    0.0000 O   0  0
   30.5710   -7.9830    0.0000 O   0  0
   39.5570   -8.0940    0.0000 C   0  0
   38.8430   -7.6810    0.0000 C   0  0
   38.1280   -8.0940    0.0000 N   0  0
   37.4140   -7.6810    0.0000 C   0  0
   36.6990   -8.0940    0.0000 C   0  0
   35.9850   -7.6810    0.0000 C   0  0
   35.2700   -8.0940    0.0000 N   0  0
   34.5560   -7.6810    0.0000 C   0  0
   33.8420   -8.0940    0.0000 C   0  0  1  0  0  0
   33.1270   -7.6810    0.0000 C   0  0
   32.4130   -7.2690    0.0000 C   0  0
   32.7150   -8.3960    0.0000 C   0  0
   33.5400   -6.9670    0.0000 C   0  0
   34.5560   -6.8560    0.0000 O   0  0
   33.8420   -8.9190    0.0000 O   0  0
   37.4140   -6.8560    0.0000 O   0  0
   40.2720   -7.6810    0.0000 S   0  0
   41.7010   -7.6810    0.0000 C   0  0
   40.9860   -8.0940    0.0000 C   0  0
   40.9860   -8.9190    0.0000 O   0  0
   42.4150   -8.0940    0.0000 C   0  0
   43.1300   -7.6810    0.0000 C   0  0
   42.4150   -6.4440    0.0000 C   0  0
   41.7010   -6.8560    0.0000 C   0  0
   40.9860   -6.4440    0.0000 C   0  0
   40.9860   -5.6190    0.0000 C   0  0
   41.7010   -5.2060    0.0000 C   0  0
   41.7010   -4.3810    0.0000 C   0  0
   42.4150   -3.9690    0.0000 C   0  0
   43.1300   -4.3810    0.0000 C   0  0
   43.8440   -3.9690    0.0000 C   0  0
   44.5590   -4.3810    0.0000 C   0  0
   44.5590   -5.2060    0.0000 C   0  0
   45.2730   -5.6190    0.0000 C   0  0
   45.2730   -6.4440    0.0000 C   0  0
   44.5590   -6.8560    0.0000 C   0  0
   44.5590   -7.6810    0.0000 C   0  0
   43.8440   -8.0940    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 50  1  0
 49 50  1  0
 49 52  1  0
 50 51  2  0
 52 53  1  0
 53 69  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
Timnodonyl CoA

> <Source_Id>
HMDB06514

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Timnodonyl CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13509

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   30.1500  -10.6490    0.0000 C   0  0
   30.9040  -10.9850    0.0000 C   0  0
   29.4820  -11.1340    0.0000 C   0  0
   29.5690  -11.9540    0.0000 N   0  0
   30.3220  -12.2900    0.0000 C   0  0
   30.9900  -11.8050    0.0000 N   0  0
   30.2360   -9.8290    0.0000 N   0  0
   31.0430   -9.6570    0.0000 C   0  0
   31.4560  -10.3720    0.0000 N   0  0
   28.7290  -10.7980    0.0000 N   0  0
   32.6880  -11.1720    0.0000 C   0  0
   33.4960  -11.0010    0.0000 C   0  0  2  0  0  0
   33.5820  -10.1800    0.0000 C   0  0  2  0  0  0
   32.8280   -9.8450    0.0000 O   0  0
   32.2760  -10.4580    0.0000 C   0  0  1  0  0  0
   32.3530  -11.9260    0.0000 O   0  0
   34.1090  -11.5530    0.0000 O   0  0
   34.2960   -9.7680    0.0000 C   0  0
   35.0110  -10.1800    0.0000 O   0  0
   33.9370  -12.3600    0.0000 P   0  0
   34.7440  -12.5310    0.0000 O   0  0
   33.1300  -12.1880    0.0000 O   0  0
   33.7660  -13.1670    0.0000 O   0  0
   35.7250   -9.7680    0.0000 P   0  0
   36.1380  -10.4820    0.0000 O   0  0
   36.4400   -9.3550    0.0000 O   0  0
   35.3130   -9.0530    0.0000 O   0  0
   37.1540   -9.7680    0.0000 P   0  0
   37.5660   -9.0530    0.0000 O   0  0
   37.8680  -10.1800    0.0000 O   0  0
   36.7420  -10.4820    0.0000 O   0  0
   45.7280  -10.5930    0.0000 C   0  0
   45.0130  -10.1800    0.0000 C   0  0
   44.2990  -10.5930    0.0000 N   0  0
   43.5840  -10.1800    0.0000 C   0  0
   42.8700  -10.5930    0.0000 C   0  0
   42.1550  -10.1800    0.0000 C   0  0
   41.4410  -10.5930    0.0000 N   0  0
   40.7260  -10.1800    0.0000 C   0  0
   40.0120  -10.5930    0.0000 C   0  0  1  0  0  0
   39.2980  -10.1800    0.0000 C   0  0
   38.5830   -9.7680    0.0000 C   0  0
   38.8850  -10.8950    0.0000 C   0  0
   39.7100   -9.4660    0.0000 C   0  0
   40.7260   -9.3550    0.0000 O   0  0
   40.0120  -11.4180    0.0000 O   0  0
   43.5840   -9.3550    0.0000 O   0  0
   46.4420  -10.1800    0.0000 S   0  0
   52.8720   -8.9430    0.0000 C   0  0
   52.1580   -9.3550    0.0000 C   0  0
   51.4440   -8.9430    0.0000 C   0  0
   51.4440   -8.1180    0.0000 C   0  0
   50.7290   -7.7050    0.0000 C   0  0
   50.7290   -6.8800    0.0000 C   0  0
   51.4440   -6.4680    0.0000 C   0  0
   52.1580   -6.8800    0.0000 C   0  0
   52.8720   -6.4680    0.0000 C   0  0
   53.5870   -6.8800    0.0000 C   0  0
   53.5870   -7.7050    0.0000 C   0  0
   54.3010   -8.1180    0.0000 C   0  0
   54.3010   -8.9430    0.0000 C   0  0
   53.5870   -9.3550    0.0000 C   0  0
   53.5870  -10.1800    0.0000 C   0  0
   52.8720  -10.5930    0.0000 C   0  0
   52.1580  -10.1800    0.0000 C   0  0
   51.4440  -10.5930    0.0000 C   0  0
   50.7290  -10.1800    0.0000 C   0  0
   50.0140  -10.5930    0.0000 C   0  0
   49.3000  -10.1800    0.0000 C   0  0
   48.5860  -10.5930    0.0000 C   0  0
   47.8710  -10.1800    0.0000 C   0  0
   47.1570  -10.5930    0.0000 C   0  0
   47.1570  -11.4180    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 72  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
Tetracosatetraenoyl CoA

> <Source_Id>
HMDB06516

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetracosatetraenoyl CoA

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13510

> <Molecular_Formula>
C45H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.40748

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   26.4110   -0.1270    0.0000 C   0  0
   26.4550   -0.9510    0.0000 C   0  0
   25.6760    0.2480    0.0000 C   0  0
   24.9840   -0.2020    0.0000 N   0  0
   25.0280   -1.0260    0.0000 C   0  0
   25.7630   -1.4000    0.0000 N   0  0
   27.1820    0.1680    0.0000 N   0  0
   27.7010   -0.4730    0.0000 C   0  0
   27.2510   -1.1650    0.0000 N   0  0
   25.6330    1.0710    0.0000 N   0  0
   27.0980   -2.6270    0.0000 C   0  0
   27.6170   -3.2680    0.0000 C   0  0  2  0  0  0
   28.3870   -2.9720    0.0000 C   0  0  2  0  0  0
   28.3440   -2.1480    0.0000 O   0  0
   27.5470   -1.9350    0.0000 C   0  0  1  0  0  0
   26.2740   -2.6700    0.0000 O   0  0
   27.4030   -4.0650    0.0000 O   0  0
   29.0790   -3.4220    0.0000 C   0  0
   29.8140   -3.0470    0.0000 O   0  0
   26.6060   -4.2780    0.0000 P   0  0
   26.8200   -5.0750    0.0000 O   0  0
   26.3930   -3.4810    0.0000 O   0  0
   25.8090   -4.4920    0.0000 O   0  0
   30.5060   -3.4960    0.0000 P   0  0
   30.9550   -2.8050    0.0000 O   0  0
   31.1980   -3.9460    0.0000 O   0  0
   30.0560   -4.1880    0.0000 O   0  0
   31.9330   -3.5710    0.0000 P   0  0
   32.3070   -4.3060    0.0000 O   0  0
   32.6680   -3.1970    0.0000 O   0  0
   31.5580   -2.8360    0.0000 O   0  0
   40.5380   -3.1970    0.0000 C   0  0
   39.8030   -3.5710    0.0000 C   0  0
   39.1110   -3.1220    0.0000 N   0  0
   38.3760   -3.4960    0.0000 C   0  0
   37.6840   -3.0470    0.0000 C   0  0
   36.9490   -3.4220    0.0000 C   0  0
   36.2570   -2.9720    0.0000 N   0  0
   35.5220   -3.3470    0.0000 C   0  0
   34.8300   -2.8970    0.0000 C   0  0  1  0  0  0
   34.0950   -3.2720    0.0000 C   0  0
   33.3600   -3.6460    0.0000 C   0  0
   33.7200   -2.5370    0.0000 C   0  0
   34.4690   -4.0070    0.0000 C   0  0
   35.4790   -4.1710    0.0000 O   0  0
   34.8730   -2.0740    0.0000 O   0  0
   38.3330   -4.3200    0.0000 O   0  0
   41.2300   -3.6460    0.0000 S   0  0
   42.7860   -1.2500    0.0000 C   0  0
   43.5220   -0.8750    0.0000 C   0  0
   43.5650   -0.0510    0.0000 C   0  0
   44.3000    0.3230    0.0000 C   0  0
   44.9920   -0.1260    0.0000 C   0  0
   45.7270    0.2480    0.0000 C   0  0
   46.4190   -0.2010    0.0000 C   0  0
   46.3760   -1.0250    0.0000 C   0  0
   47.0670   -1.4740    0.0000 C   0  0
   47.0240   -2.2980    0.0000 C   0  0
   46.2890   -2.6730    0.0000 C   0  0
   46.2460   -3.4960    0.0000 C   0  0
   45.5110   -3.8710    0.0000 C   0  0
   44.8190   -3.4220    0.0000 C   0  0
   44.0840   -3.7960    0.0000 C   0  0
   43.3920   -3.3470    0.0000 C   0  0
   42.6570   -3.7210    0.0000 C   0  0
   41.9650   -3.2720    0.0000 C   0  0
   42.0080   -2.4480    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 66  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
Stearidonoyl CoA

> <Source_Id>
HMDB06519

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Stearidonoyl CoA

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13511

> <Molecular_Formula>
C39H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1025.31358

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   25.2970   -8.7550    0.0000 C   0  0
   26.0510   -9.0910    0.0000 C   0  0
   24.6300   -9.2400    0.0000 C   0  0
   24.7160  -10.0610    0.0000 N   0  0
   25.4700  -10.3960    0.0000 C   0  0
   26.1370   -9.9110    0.0000 N   0  0
   25.3840   -7.9350    0.0000 N   0  0
   26.1900   -7.7630    0.0000 C   0  0
   26.6030   -8.4780    0.0000 N   0  0
   23.8760   -8.9040    0.0000 N   0  0
   27.8360   -9.2780    0.0000 C   0  0
   28.6430   -9.1070    0.0000 C   0  0  2  0  0  0
   28.7290   -8.2860    0.0000 C   0  0  2  0  0  0
   27.9760   -7.9510    0.0000 O   0  0
   27.4240   -8.5640    0.0000 C   0  0  1  0  0  0
   27.5000  -10.0320    0.0000 O   0  0
   29.2560   -9.6590    0.0000 O   0  0
   29.4440   -7.8740    0.0000 C   0  0
   30.1580   -8.2860    0.0000 O   0  0
   29.0840  -10.4660    0.0000 P   0  0
   29.8920  -10.6370    0.0000 O   0  0
   28.2780  -10.2940    0.0000 O   0  0
   28.9130  -11.2730    0.0000 O   0  0
   30.8730   -7.8740    0.0000 P   0  0
   31.2850   -8.5880    0.0000 O   0  0
   31.5870   -7.4610    0.0000 O   0  0
   30.4600   -7.1590    0.0000 O   0  0
   32.3020   -7.8740    0.0000 P   0  0
   32.7140   -7.1590    0.0000 O   0  0
   33.0160   -8.2860    0.0000 O   0  0
   31.8890   -8.5880    0.0000 O   0  0
   40.8750   -8.6990    0.0000 C   0  0
   40.1610   -8.2860    0.0000 C   0  0
   39.4460   -8.6990    0.0000 N   0  0
   38.7320   -8.2860    0.0000 C   0  0
   38.0170   -8.6990    0.0000 C   0  0
   37.3030   -8.2860    0.0000 C   0  0
   36.5880   -8.6990    0.0000 N   0  0
   35.8740   -8.2860    0.0000 C   0  0
   35.1600   -8.6990    0.0000 C   0  0  1  0  0  0
   34.4450   -8.2860    0.0000 C   0  0
   33.7300   -7.8740    0.0000 C   0  0
   34.0320   -9.0010    0.0000 C   0  0
   34.8580   -7.5720    0.0000 C   0  0
   35.8740   -7.4610    0.0000 O   0  0
   35.1600   -9.5240    0.0000 O   0  0
   38.7320   -7.4610    0.0000 O   0  0
   41.5900   -8.2860    0.0000 S   0  0
   43.0190   -8.2860    0.0000 C   0  0
   42.3040   -8.6990    0.0000 C   0  0
   42.3040   -9.5240    0.0000 O   0  0
   43.7330   -8.6990    0.0000 C   0  0
   44.4480   -8.2860    0.0000 C   0  0
   54.4500   -8.2860    0.0000 C   0  0
   53.7360   -8.6990    0.0000 C   0  0
   53.0210   -8.2860    0.0000 C   0  0
   52.3070   -8.6990    0.0000 C   0  0
   51.5920   -8.2860    0.0000 C   0  0
   50.8780   -8.6990    0.0000 C   0  0
   50.1630   -8.2860    0.0000 C   0  0
   49.4490   -8.6990    0.0000 C   0  0
   48.7340   -8.2860    0.0000 C   0  0
   48.0200   -8.6990    0.0000 C   0  0
   47.3060   -8.2860    0.0000 C   0  0
   46.5910   -8.6990    0.0000 C   0  0
   45.8760   -8.2860    0.0000 C   0  0
   45.1620   -8.6990    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 50  1  0
 49 50  1  0
 49 52  1  0
 50 51  2  0
 52 53  1  0
 53 67  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Synonyms>
cis-Vaccenoyl CoA

> <Source_Id>
HMDB06521

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-Vaccenoyl CoA

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13512

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910592D

 55 57  0  0  1  0            999 V2000
   22.9080  -11.2880    0.0000 S   0  0
   36.1620  -10.4400    0.0000 P   0  0
   33.6300  -11.5620    0.0000 P   0  0
   32.2040  -11.4710    0.0000 P   0  0
   35.7760  -12.9360    0.0000 O   0  0
   36.7390  -11.0300    0.0000 O   0  0
   37.8520  -12.4380    0.0000 O   0  0
   34.3160  -12.0200    0.0000 O   0  0
   22.1160  -12.4770    0.0000 O   0  0
   36.7520   -9.8640    0.0000 O   0  0
   35.5860   -9.8500    0.0000 O   0  0
   32.9430  -11.1050    0.0000 O   0  0
   31.4640  -11.8370    0.0000 O   0  0
   35.5720  -11.0170    0.0000 O   0  0
   33.1720  -12.2490    0.0000 O   0  0
   29.2460  -12.9350    0.0000 O   0  0
   34.0870  -10.8760    0.0000 O   0  0
   31.8380  -10.7320    0.0000 O   0  0
   32.5700  -12.2100    0.0000 O   0  0
   28.6650  -10.8310    0.0000 O   0  0
   25.8130  -10.6480    0.0000 O   0  0
   36.8570  -13.9320    0.0000 N   0  0
   37.6850  -14.9790    0.0000 N   0  0
   35.5830  -14.7380    0.0000 N   0  0
   35.7900  -16.1520    0.0000 N   0  0
   37.1180  -16.6800    0.0000 N   0  0
   27.8730  -12.0200    0.0000 N   0  0
   25.0210  -11.8370    0.0000 N   0  0
   20.7430  -11.5620    0.0000 C   0  0
   20.6900  -12.3860    0.0000 C   0  0
   36.5160  -11.8250    0.0000 C   0  0  1  0  0  0
   37.0280  -12.4720    0.0000 C   0  0  2  0  0  0
   35.7420  -12.1110    0.0000 C   0  0  1  0  0  0
   36.5700  -13.1580    0.0000 C   0  0  1  0  0  0
   21.4820  -11.1960    0.0000 C   0  0
   35.0560  -11.6540    0.0000 C   0  0
   22.1690  -11.6540    0.0000 C   0  0
   36.4000  -14.6190    0.0000 C   0  0
   37.6510  -14.1550    0.0000 C   0  0
   36.9110  -15.2660    0.0000 C   0  0
   30.0380  -11.7450    0.0000 C   0  0
   29.2990  -12.1110    0.0000 C   0  0
   30.7780  -11.3790    0.0000 C   0  0
   36.6060  -16.0320    0.0000 C   0  0
   23.5950  -11.7450    0.0000 C   0  0
   29.6720  -11.0060    0.0000 C   0  0
   30.4040  -12.4850    0.0000 C   0  0
   35.2790  -15.5050    0.0000 C   0  0
   28.6120  -11.6540    0.0000 C   0  0
   24.3340  -11.3790    0.0000 C   0  0
   27.1860  -11.5620    0.0000 C   0  0
   26.4470  -11.9280    0.0000 C   0  0
   25.7600  -11.4710    0.0000 C   0  0
   19.9510  -12.7520    0.0000 C   0  0
   19.8980  -13.5750    0.0000 C   0  0
  1 37  1  0
  1 45  1  0
  2  6  1  0
  2 10  1  0
  2 11  1  0
  2 14  2  0
  3  8  1  0
  3 12  1  0
  3 15  1  0
  3 17  2  0
  4 12  1  0
  4 13  1  0
  4 18  1  0
  4 19  2  0
  5 33  1  0
  5 34  1  0
 31  6  1  1
 32  7  1  1
  8 36  1  0
  9 37  2  0
 13 43  1  0
 16 42  1  0
 20 49  2  0
 21 53  2  0
 34 22  1  6
 22 38  1  0
 22 39  1  0
 23 39  2  0
 23 40  1  0
 24 38  2  0
 24 48  1  0
 25 44  1  0
 25 48  2  0
 26 44  1  0
 27 49  1  0
 27 51  1  0
 28 50  1  0
 28 53  1  0
 29 30  2  0
 29 35  1  0
 30 54  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 36  1  6
 35 37  1  0
 38 40  1  0
 40 44  2  0
 41 42  1  0
 41 43  1  0
 41 46  1  0
 41 47  1  0
 42 49  1  0
 45 50  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
M  END
> <Synonyms>
<i>trans</i>-3-Hexenoyl-CoA

> <Source_Id>
HMDB06522

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
<i>trans</i>-3-Hexenoyl-CoA

> <Canonical_Smiles>
CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13513

> <Molecular_Formula>
C27H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.17273

$$$$

  SciTegic01210910592D

 73 75  0  0  1  0            999 V2000
   32.0370  -10.6170    0.0000 C   0  0
   32.8390  -10.8110    0.0000 C   0  0
   31.4680  -11.2140    0.0000 C   0  0
   31.7000  -12.0050    0.0000 N   0  0
   32.5010  -12.2000    0.0000 C   0  0
   33.0710  -11.6030    0.0000 N   0  0
   31.9740   -9.7940    0.0000 N   0  0
   32.7370   -9.4800    0.0000 C   0  0
   33.2720  -10.1090    0.0000 N   0  0
   30.6660  -11.0190    0.0000 N   0  0
   34.5270   -9.3440    0.0000 C   0  0  1  0  0  0
   35.3290   -9.5390    0.0000 C   0  0
   35.3910  -10.3620    0.0000 C   0  0  2  0  0  0
   34.6280  -10.6750    0.0000 O   0  0
   34.0940  -10.0470    0.0000 C   0  0  1  0  0  0
   34.2140   -8.5810    0.0000 O   0  0
   35.9580   -9.0050    0.0000 O   0  0
   36.0940  -10.7950    0.0000 C   0  0
   36.8200  -10.4030    0.0000 O   0  0
   36.7350   -9.2820    0.0000 P   0  0
   37.0120   -8.5060    0.0000 O   0  0
   36.4570  -10.0590    0.0000 O   0  0
   37.5120   -9.5600    0.0000 O   0  0
   37.5220  -10.8360    0.0000 P   0  0
   37.9550  -10.1340    0.0000 O   0  0
   38.2240  -11.2690    0.0000 O   0  0
   37.0890  -11.5380    0.0000 O   0  0
   38.9500  -10.8770    0.0000 P   0  0
   39.3420  -11.6030    0.0000 O   0  0
   39.6760  -10.4850    0.0000 O   0  0
   38.5590  -10.1510    0.0000 O   0  0
   47.5440  -10.3000    0.0000 C   0  0
   46.8180  -10.6920    0.0000 C   0  0
   46.1160  -10.2590    0.0000 N   0  0
   45.3900  -10.6500    0.0000 C   0  0
   44.6880  -10.2170    0.0000 C   0  0
   43.9620  -10.6090    0.0000 C   0  0
   43.2590  -10.1760    0.0000 N   0  0
   42.5330  -10.5680    0.0000 C   0  0
   41.8310  -10.1350    0.0000 C   0  0  1  0  0  0
   41.1050  -10.5270    0.0000 C   0  0
   40.3790  -10.9180    0.0000 C   0  0
   40.7130   -9.8000    0.0000 C   0  0
   41.4960  -11.2530    0.0000 C   0  0
   42.5090  -11.3920    0.0000 O   0  0
   41.8550   -9.3100    0.0000 O   0  0
   45.3660  -11.4750    0.0000 O   0  0
   48.2460  -10.7330    0.0000 S   0  0
   65.3870  -11.2280    0.0000 C   0  0
   64.6840  -10.7950    0.0000 C   0  0
   63.9580  -11.1860    0.0000 C   0  0
   63.2560  -10.7530    0.0000 C   0  0
   62.5300  -11.1450    0.0000 C   0  0
   61.8280  -10.7120    0.0000 C   0  0
   61.1020  -11.1040    0.0000 C   0  0
   60.3990  -10.6710    0.0000 C   0  0
   59.6730  -11.0630    0.0000 C   0  0
   58.9710  -10.6300    0.0000 C   0  0
   58.2450  -11.0210    0.0000 C   0  0
   57.5430  -10.5880    0.0000 C   0  0
   56.8170  -10.9800    0.0000 C   0  0
   56.1140  -10.5470    0.0000 C   0  0
   55.3880  -10.9390    0.0000 C   0  0
   54.6860  -10.5060    0.0000 C   0  0
   53.9600  -10.8980    0.0000 C   0  0
   53.2580  -10.4650    0.0000 C   0  0
   52.5320  -10.8560    0.0000 C   0  0
   51.8290  -10.4240    0.0000 C   0  0
   51.1030  -10.8150    0.0000 C   0  0
   50.4010  -10.3820    0.0000 C   0  0
   49.6750  -10.7740    0.0000 C   0  0
   48.9730  -10.3410    0.0000 C   0  0
   48.9960   -9.5160    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  1
 11 12  1  0
 11 15  1  0
 11 16  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 72  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
Tetracosanoyl-CoA

> <Source_Id>
HMDB06526

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetracosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13514

> <Molecular_Formula>
C45H82N7O17P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1117.47008

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
   25.5470   -0.9470    0.0000 C   0  0
   25.5810   -1.7720    0.0000 C   0  0
   24.8170   -0.5640    0.0000 C   0  0
   24.1200   -1.0050    0.0000 N   0  0
   24.1530   -1.8300    0.0000 C   0  0
   24.8840   -2.2130    0.0000 N   0  0
   26.3210   -0.6610    0.0000 N   0  0
   26.8320   -1.3080    0.0000 C   0  0
   26.3750   -1.9940    0.0000 N   0  0
   24.7830    0.2600    0.0000 N   0  0
   26.2040   -3.4550    0.0000 C   0  0
   26.7160   -4.1020    0.0000 C   0  0  2  0  0  0
   27.4900   -3.8150    0.0000 C   0  0  2  0  0  0
   27.4560   -2.9910    0.0000 O   0  0
   26.6620   -2.7680    0.0000 C   0  0  1  0  0  0
   25.3800   -3.4880    0.0000 O   0  0
   26.4930   -4.8960    0.0000 O   0  0
   28.1760   -4.2730    0.0000 C   0  0
   28.9160   -3.9070    0.0000 O   0  0
   25.6940   -5.1000    0.0000 P   0  0
   25.8980   -5.9000    0.0000 O   0  0
   25.4900   -4.3010    0.0000 O   0  0
   24.8940   -5.3050    0.0000 O   0  0
   29.6020   -4.3640    0.0000 P   0  0
   30.0600   -3.6780    0.0000 O   0  0
   30.2890   -4.8220    0.0000 O   0  0
   29.1450   -5.0510    0.0000 O   0  0
   31.0280   -4.4560    0.0000 P   0  0
   31.3940   -5.1950    0.0000 O   0  0
   31.7680   -4.0900    0.0000 O   0  0
   30.6620   -3.7160    0.0000 O   0  0
   39.6370   -4.1810    0.0000 C   0  0
   38.8980   -4.5470    0.0000 C   0  0
   38.2110   -4.0900    0.0000 N   0  0
   37.4720   -4.4560    0.0000 C   0  0
   36.7850   -3.9980    0.0000 C   0  0
   36.0460   -4.3640    0.0000 C   0  0
   35.3590   -3.9070    0.0000 N   0  0
   34.6200   -4.2730    0.0000 C   0  0
   33.9330   -3.8150    0.0000 C   0  0  1  0  0  0
   33.1940   -4.1810    0.0000 C   0  0
   32.4540   -4.5470    0.0000 C   0  0
   32.8280   -3.4420    0.0000 C   0  0
   33.5600   -4.9210    0.0000 C   0  0
   34.5670   -5.0960    0.0000 O   0  0
   33.9860   -2.9920    0.0000 O   0  0
   37.4190   -5.2790    0.0000 O   0  0
   40.3240   -4.6390    0.0000 S   0  0
   36.0460    6.7960    0.0000 C   0  0
   35.9930    5.9730    0.0000 C   0  0
   36.6790    5.5160    0.0000 C   0  0
   36.6270    4.6920    0.0000 C   0  0
   37.3130    4.2350    0.0000 C   0  0
   37.2600    3.4120    0.0000 C   0  0
   37.9470    2.9540    0.0000 C   0  0
   37.8940    2.1310    0.0000 C   0  0
   38.5810    1.6740    0.0000 C   0  0
   38.5280    0.8500    0.0000 C   0  0
   39.2150    0.3930    0.0000 C   0  0
   39.1620   -0.4300    0.0000 C   0  0
   39.8480   -0.8880    0.0000 C   0  0
   39.7960   -1.7110    0.0000 C   0  0
   40.4820   -2.1690    0.0000 C   0  0
   40.4290   -2.9920    0.0000 C   0  0
   41.1160   -3.4490    0.0000 C   0  0
   41.0630   -4.2730    0.0000 C   0  0
   41.7500   -4.7300    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 66  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
trans-Octadec-2-enoyl-CoA

> <Source_Id>
HMDB06529

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Octadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13515

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   29.1490   -1.9600    0.0000 C   0  0
   29.1830   -2.7840    0.0000 C   0  0
   28.4190   -1.5760    0.0000 C   0  0
   27.7220   -2.0180    0.0000 N   0  0
   27.7550   -2.8420    0.0000 C   0  0
   28.4860   -3.2250    0.0000 N   0  0
   29.9230   -1.6730    0.0000 N   0  0
   30.4350   -2.3200    0.0000 C   0  0
   29.9770   -3.0070    0.0000 N   0  0
   28.3850   -0.7520    0.0000 N   0  0
   29.8060   -4.4670    0.0000 C   0  0
   30.3180   -5.1140    0.0000 C   0  0  2  0  0  0
   31.0920   -4.8280    0.0000 C   0  0  2  0  0  0
   31.0580   -4.0030    0.0000 O   0  0
   30.2640   -3.7800    0.0000 C   0  0  1  0  0  0
   28.9820   -4.5000    0.0000 O   0  0
   30.0950   -5.9080    0.0000 O   0  0
   31.7780   -5.2850    0.0000 C   0  0
   32.5180   -4.9190    0.0000 O   0  0
   29.2960   -6.1130    0.0000 P   0  0
   29.5000   -6.9120    0.0000 O   0  0
   29.0920   -5.3130    0.0000 O   0  0
   28.4960   -6.3170    0.0000 O   0  0
   33.2040   -5.3760    0.0000 P   0  0
   33.6620   -4.6900    0.0000 O   0  0
   33.8910   -5.8340    0.0000 O   0  0
   32.7470   -6.0630    0.0000 O   0  0
   34.6300   -5.4680    0.0000 P   0  0
   34.9960   -6.2070    0.0000 O   0  0
   35.3700   -5.1020    0.0000 O   0  0
   34.2640   -4.7280    0.0000 O   0  0
   43.2390   -5.1930    0.0000 C   0  0
   42.5000   -5.5590    0.0000 C   0  0
   41.8130   -5.1020    0.0000 N   0  0
   41.0740   -5.4680    0.0000 C   0  0
   40.3870   -5.0100    0.0000 C   0  0
   39.6480   -5.3760    0.0000 C   0  0
   38.9610   -4.9190    0.0000 N   0  0
   38.2220   -5.2850    0.0000 C   0  0
   37.5350   -4.8280    0.0000 C   0  0  1  0  0  0
   36.7960   -5.1930    0.0000 C   0  0
   36.0560   -5.5590    0.0000 C   0  0
   36.4300   -4.4540    0.0000 C   0  0
   37.1620   -5.9330    0.0000 C   0  0
   38.1690   -6.1080    0.0000 O   0  0
   37.5880   -4.0040    0.0000 O   0  0
   41.0210   -6.2910    0.0000 O   0  0
   43.9260   -5.6510    0.0000 S   0  0
   48.3090   -4.2790    0.0000 C   0  0
   47.5700   -4.6440    0.0000 C   0  0
   46.8830   -4.1870    0.0000 C   0  0
   46.1440   -4.5530    0.0000 C   0  0
   45.4570   -4.0960    0.0000 C   0  0
   44.7180   -4.4620    0.0000 C   0  0
   44.6650   -5.2850    0.0000 C   0  0
   45.3520   -5.7420    0.0000 O   0  0
   44.0310   -4.0040    0.0000 C   0  0
   46.9360   -3.3640    0.0000 C   0  0
   47.5170   -5.4680    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 55  1  0
 49 50  1  0
 50 51  1  0
 50 59  1  0
 51 52  1  0
 51 58  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 57  1  0
 55 56  2  0
M  END
> <Synonyms>
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Source_Id>
HMDB06530

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13516

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910592D

 65 67  0  0  1  0            999 V2000
   16.2190  -22.8510    0.0000 S   0  0
   27.7010  -21.1800    0.0000 P   0  0
   26.9430  -22.7480    0.0000 P   0  0
   25.5160  -22.8160    0.0000 P   0  0
   29.8330  -22.5320    0.0000 O   0  0
   28.4720  -20.8870    0.0000 O   0  0
   30.2080  -20.4300    0.0000 O   0  0
   27.6370  -22.3010    0.0000 O   0  0
   27.4080  -20.4080    0.0000 O   0  0
   26.9290  -21.4720    0.0000 O   0  0
   26.2490  -23.1940    0.0000 O   0  0
   27.9930  -21.9510    0.0000 O   0  0
   27.3900  -23.4420    0.0000 O   0  0
   24.7820  -22.4390    0.0000 O   0  0
   26.4970  -22.0540    0.0000 O   0  0
   22.5820  -21.3060    0.0000 O   0  0
   25.8940  -22.0830    0.0000 O   0  0
   25.1380  -23.5500    0.0000 O   0  0
   21.9680  -23.4000    0.0000 O   0  0
   19.1130  -23.5380    0.0000 O   0  0
   15.4460  -21.6490    0.0000 O   0  0
   31.1790  -21.9400    0.0000 N   0  0
   32.4700  -21.6000    0.0000 N   0  0
   31.4080  -23.4290    0.0000 N   0  0
   32.7870  -23.8050    0.0000 N   0  0
   33.8020  -22.7990    0.0000 N   0  0
   21.1940  -22.1980    0.0000 N   0  0
   18.3400  -22.3360    0.0000 N   0  0
   29.1110  -21.4090    0.0000 C   0  0
   29.9090  -21.1990    0.0000 C   0  0
   29.0640  -22.2330    0.0000 C   0  0
   30.3550  -21.8930    0.0000 C   0  0
   28.3700  -22.6790    0.0000 C   0  0
   31.6250  -22.6330    0.0000 C   0  0
   31.7010  -21.3010    0.0000 C   0  0
   32.4230  -22.4230    0.0000 C   0  0
   33.0040  -23.0090    0.0000 C   0  0
   23.3550  -22.5070    0.0000 C   0  0
   22.6220  -22.1300    0.0000 C   0  0
   24.0890  -22.8850    0.0000 C   0  0
   31.9890  -24.0150    0.0000 C   0  0
   23.7330  -21.7740    0.0000 C   0  0
   22.9770  -23.2410    0.0000 C   0  0
   21.9280  -22.5760    0.0000 C   0  0
   20.5000  -22.6450    0.0000 C   0  0
   12.6310  -22.6100    0.0000 C   0  0
   11.9370  -23.0570    0.0000 C   0  0
   19.7670  -22.2670    0.0000 C   0  0
   13.3640  -22.9880    0.0000 C   0  0
   11.2030  -22.6790    0.0000 C   0  0
   14.0580  -22.5420    0.0000 C   0  0
   10.5100  -23.1260    0.0000 C   0  0
   14.7910  -22.9200    0.0000 C   0  0
   19.0730  -22.7140    0.0000 C   0  0
    9.7760  -22.7480    0.0000 C   0  0
    9.7360  -21.9240    0.0000 C   0  0
   15.4850  -22.4730    0.0000 C   0  0
   17.6460  -22.7820    0.0000 C   0  0
   16.9120  -22.4040    0.0000 C   0  0
   10.4300  -21.4770    0.0000 C   0  0
   11.1640  -21.8550    0.0000 C   0  0
   11.8580  -21.4090    0.0000 C   0  0
   12.5910  -21.7860    0.0000 C   0  0
   13.2850  -21.3400    0.0000 C   0  0
   14.0180  -21.7180    0.0000 C   0  0
  1 57  1  0
  1 59  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 12  2  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  3 15  2  0
  4 11  1  0
  4 14  1  0
  4 17  1  0
  4 18  2  0
  5 31  1  0
  5 32  1  0
  6 29  1  0
  7 30  1  0
  8 33  1  0
 14 40  1  0
 16 39  1  0
 19 44  2  0
 20 54  2  0
 21 57  2  0
 22 32  1  0
 22 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 24 34  2  0
 24 41  1  0
 25 37  1  0
 25 41  2  0
 26 37  1  0
 27 44  1  0
 27 45  1  0
 28 54  1  0
 28 58  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 36 37  2  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 38 43  1  0
 39 44  1  0
 45 48  1  0
 46 47  1  0
 46 49  1  0
 47 50  1  0
 48 54  1  0
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 55  1  0
 53 57  1  0
 55 56  2  0
 56 60  1  0
 58 59  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
Palmitoleyl CoA

> <Source_Id>
HMDB06532

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Palmitoleyl CoA

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13517

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   15.5520   -5.0240    0.0000 P   0  0
   18.4100   -4.1990    0.0000 O   0  0
   19.1250   -6.2620    0.0000 O   0  0
   16.2670   -5.4360    0.0000 O   0  0
   20.5540   -5.4360    0.0000 O   0  0
   17.6960   -6.2620    0.0000 O   0  0
   15.1400   -5.7380    0.0000 O   0  0
   14.8380   -4.6120    0.0000 O   0  0
   15.9650   -4.3100    0.0000 O   0  0
   18.4100   -5.0240    0.0000 C   0  0  2  0  0  0
   19.1250   -5.4360    0.0000 C   0  0  1  0  0  0
   17.6960   -5.4360    0.0000 C   0  0
   19.8390   -5.0240    0.0000 C   0  0
   16.9810   -5.0240    0.0000 C   0  0
  1  4  1  0
  1  7  1  0
  1  8  1  0
  1  9  2  0
 10  2  1  6
 11  3  1  1
  4 14  1  0
  5 13  1  0
  6 12  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Synonyms>
D-Xylulose 1-phosphate

> <Source_Id>
HMDB06534

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
D-Xylulose 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O

> <MMDid>
13518

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
   15.5670   -3.0100    0.0000 C   0  0
   14.8520   -3.4230    0.0000 C   0  0  2  0  0  0
   14.1380   -3.0100    0.0000 C   0  0  2  0  0  0
   13.4240   -3.4230    0.0000 C   0  0  1  0  0  0
   13.4240   -4.2480    0.0000 C   0  0  1  0  0  0
   14.1380   -4.6600    0.0000 C   0  0  2  0  0  0
   14.8520   -4.2480    0.0000 O   0  0
   12.7090   -3.0100    0.0000 O   0  0
   12.7090   -4.6600    0.0000 O   0  0
   14.1380   -2.1850    0.0000 O   0  0
   16.2810   -3.4230    0.0000 O   0  0
   14.1380   -5.4850    0.0000 O   0  0
   16.2810   -6.7230    0.0000 C   0  0  1  0  0  0
   16.2810   -5.8980    0.0000 C   0  0  1  0  0  0
   15.5670   -7.1350    0.0000 O   0  0
   15.5670   -5.4850    0.0000 C   0  0  2  0  0  0
   14.8520   -6.7230    0.0000 C   0  0  1  0  0  0
   14.8520   -5.8980    0.0000 C   0  0  1  0  0  0
   16.9960   -7.1350    0.0000 O   0  0
   16.9960   -5.4850    0.0000 N   0  0
   15.5670   -4.6600    0.0000 O   0  0
   14.1380   -7.1350    0.0000 C   0  0
   13.4240   -6.7230    0.0000 O   0  0
   16.9960   -4.6600    0.0000 C   0  0
   16.2810   -4.2480    0.0000 O   0  0
   17.7100   -4.2480    0.0000 C   0  0
  2  1  1  1
  1 11  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 10  1  6
  4  5  1  0
  4  8  1  1
  5  6  1  0
  5  9  1  1
  6  7  1  0
  6 12  1  6
 18 12  1  1
 13 14  1  0
 13 15  1  0
 13 19  1  6
 14 16  1  0
 14 20  1  1
 15 17  1  0
 16 18  1  0
 16 21  1  6
 17 18  1  0
 17 22  1  6
 20 24  1  0
 22 23  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
Beta-1,4-mannose-N-acetylglucosamine

> <Source_Id>
HMDB06535

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Beta-1,4-mannose-N-acetylglucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

> <MMDid>
13519

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 48 51  0  0  1  0            999 V2000
    7.4160   -7.2670    0.0000 O   0  0
    5.2720   -6.0290    0.0000 C   0  0  1  0  0  0
    5.9870   -5.6170    0.0000 C   0  0  1  0  0  0
    5.2720   -6.8540    0.0000 O   0  0
    6.7010   -6.0290    0.0000 C   0  0  2  0  0  0
    5.9870   -7.2670    0.0000 C   0  0  1  0  0  0
    6.7010   -6.8540    0.0000 C   0  0  1  0  0  0
    4.5580   -5.6170    0.0000 O   0  0
    5.9870   -4.7920    0.0000 N   0  0
    7.4160   -5.6170    0.0000 O   0  0
    5.9870   -8.0920    0.0000 C   0  0
    6.7010   -8.5040    0.0000 O   0  0
    6.7010   -4.3790    0.0000 C   0  0
    7.4160   -4.7920    0.0000 O   0  0
    6.7010   -3.5540    0.0000 C   0  0
    8.8440   -4.7920    0.0000 C   0  0
    8.8440   -5.6170    0.0000 C   0  0  1  0  0  0
    9.5590   -6.0290    0.0000 C   0  0  1  0  0  0
    9.5590   -6.8540    0.0000 C   0  0  2  0  0  0
    8.8440   -7.2670    0.0000 C   0  0  2  0  0  0
    8.1300   -6.8540    0.0000 C   0  0  2  0  0  0
    8.1300   -6.0290    0.0000 O   0  0
   10.2730   -7.2670    0.0000 O   0  0
    8.8440   -8.0920    0.0000 O   0  0
   10.2730   -5.6170    0.0000 O   0  0
    8.1300   -4.3790    0.0000 O   0  0
   11.7020   -4.7920    0.0000 C   0  0
   11.7020   -5.6170    0.0000 C   0  0  1  0  0  0
   12.4170   -6.0290    0.0000 C   0  0  1  0  0  0
   12.4170   -6.8540    0.0000 C   0  0  2  0  0  0
   11.7020   -7.2670    0.0000 C   0  0  2  0  0  0
   10.9880   -6.8540    0.0000 C   0  0  2  0  0  0
   10.9880   -6.0290    0.0000 O   0  0
   13.1310   -7.2670    0.0000 O   0  0
   11.7020   -8.0920    0.0000 O   0  0
   13.1310   -5.6170    0.0000 O   0  0
   10.9880   -4.3790    0.0000 O   0  0
   11.7020   -9.7420    0.0000 C   0  0
   12.4170   -9.3290    0.0000 C   0  0  1  0  0  0
   13.1310   -9.7420    0.0000 C   0  0  1  0  0  0
   13.8460   -9.3290    0.0000 C   0  0  2  0  0  0
   13.8460   -8.5040    0.0000 C   0  0  2  0  0  0
   13.1310   -8.0920    0.0000 C   0  0  1  0  0  0
   12.4170   -8.5040    0.0000 O   0  0
   14.5600   -9.7420    0.0000 O   0  0
   14.5600   -8.0920    0.0000 O   0  0
   13.1310  -10.5670    0.0000 O   0  0
   10.9880   -9.3290    0.0000 O   0  0
  7  1  1  6
 21  1  1  1
  2  3  1  0
  2  4  1  0
  2  8  1  1
  3  5  1  0
  3  9  1  6
  4  6  1  0
  5  7  1  0
  5 10  1  1
  6  7  1  0
  6 11  1  1
  9 13  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 17 16  1  1
 16 26  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 18 25  1  6
 19 20  1  0
 19 23  1  1
 20 21  1  0
 20 24  1  1
 21 22  1  0
 32 23  1  1
 28 27  1  1
 27 37  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 29 36  1  6
 30 31  1  0
 30 34  1  1
 31 32  1  0
 31 35  1  1
 32 33  1  0
 43 34  1  1
 39 38  1  6
 38 48  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 40 47  1  1
 41 42  1  0
 41 45  1  6
 42 43  1  0
 42 46  1  6
 43 44  1  0
M  END
> <Synonyms>
(a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine

> <Source_Id>
HMDB06537

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O

> <MMDid>
13520

> <Molecular_Formula>
C26H45NO21

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.248414

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
   24.9650   -8.4720    0.0000 C   0  0
   25.7600   -8.6940    0.0000 C   0  0
   24.3750   -9.0480    0.0000 C   0  0
   24.5790   -9.8480    0.0000 N   0  0
   25.3740  -10.0700    0.0000 C   0  0
   25.9640   -9.4940    0.0000 N   0  0
   24.9320   -7.6470    0.0000 N   0  0
   25.7060   -7.3610    0.0000 C   0  0
   26.2170   -8.0080    0.0000 N   0  0
   23.5810   -8.8250    0.0000 N   0  0
   27.4990   -7.2880    0.0000 C   0  0  1  0  0  0
   28.2930   -7.5110    0.0000 C   0  0
   28.3270   -8.3350    0.0000 C   0  0  2  0  0  0
   27.5530   -8.6220    0.0000 O   0  0
   27.0410   -7.9740    0.0000 C   0  0  1  0  0  0
   27.2120   -6.5140    0.0000 O   0  0
   28.9400   -6.9990    0.0000 O   0  0
   29.0130   -8.7920    0.0000 C   0  0
   29.7530   -8.4260    0.0000 O   0  0
   29.7070   -7.3040    0.0000 P   0  0
   30.0120   -6.5370    0.0000 O   0  0
   29.4020   -8.0700    0.0000 O   0  0
   30.4740   -7.6080    0.0000 O   0  0
   30.4390   -8.8840    0.0000 P   0  0
   30.8970   -8.1970    0.0000 O   0  0
   31.1260   -9.3410    0.0000 O   0  0
   29.9820   -9.5700    0.0000 O   0  0
   31.8650   -8.9750    0.0000 P   0  0
   32.2310   -9.7150    0.0000 O   0  0
   32.6050   -8.6090    0.0000 O   0  0
   31.4990   -8.2360    0.0000 O   0  0
   40.4740   -8.7010    0.0000 C   0  0
   39.7350   -9.0670    0.0000 C   0  0
   39.0480   -8.6090    0.0000 N   0  0
   38.3090   -8.9750    0.0000 C   0  0
   37.6220   -8.5180    0.0000 C   0  0
   36.8830   -8.8840    0.0000 C   0  0
   36.1960   -8.4260    0.0000 N   0  0
   35.4570   -8.7920    0.0000 C   0  0
   34.7700   -8.3350    0.0000 C   0  0  1  0  0  0
   34.0310   -8.7010    0.0000 C   0  0
   33.2910   -9.0670    0.0000 C   0  0
   33.6650   -7.9610    0.0000 C   0  0
   34.3970   -9.4400    0.0000 C   0  0
   35.4040   -9.6160    0.0000 O   0  0
   34.8230   -7.5120    0.0000 O   0  0
   38.2560   -9.7990    0.0000 O   0  0
   41.1610   -9.1580    0.0000 S   0  0
   40.6860   -5.4080    0.0000 C   0  0
   40.6330   -6.2310    0.0000 C   0  0
   41.3190   -6.6880    0.0000 C   0  0
   41.2660   -7.5120    0.0000 C   0  0
   41.9530   -7.9690    0.0000 C   0  0
   41.9000   -8.7920    0.0000 C   0  0
   42.5870   -9.2500    0.0000 O   0  0
   42.6920   -7.6030    0.0000 C   0  0
   39.8930   -6.5970    0.0000 C   0  0
   39.9990   -4.9500    0.0000 C   0  0
   41.4250   -5.0420    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  1
 11 12  1  0
 11 15  1  0
 11 16  1  1
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 18  1  1
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 54  1  0
 49 50  1  0
 49 58  1  0
 49 59  1  0
 50 51  1  0
 50 57  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 56  1  0
 54 55  2  0
M  END
> <Synonyms>
cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Source_Id>
HMDB06540

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)C\C=C(/C)\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
13521

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.4630   -4.5400    0.0000 O   0  0
    9.7490   -3.3020    0.0000 O   0  0
   12.6060   -3.3020    0.0000 C   0  0
   11.8920   -3.7150    0.0000 C   0  0
   13.3210   -3.7150    0.0000 C   0  0
   11.1780   -3.3020    0.0000 C   0  0
   14.0360   -3.3020    0.0000 C   0  0
   14.0360   -2.4770    0.0000 C   0  0
   14.7500   -2.0650    0.0000 C   0  0
   10.4630   -3.7150    0.0000 C   0  0
   14.7500   -1.2400    0.0000 C   0  0
   14.0360   -0.0020    0.0000 C   0  0
   14.0360   -0.8270    0.0000 C   0  0
   11.8920    0.4100    0.0000 C   0  0
   13.3210    0.4100    0.0000 C   0  0
   12.6060   -0.0020    0.0000 C   0  0
   11.1780   -0.0020    0.0000 C   0  0
   10.4630   -1.2400    0.0000 C   0  0
   11.1780   -0.8270    0.0000 C   0  0
   10.4630   -2.0650    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 13  2  0
 12 13  1  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 15 16  2  0
 17 19  2  0
 18 19  1  0
 18 20  1  0
M  END
> <Synonyms>
Stearidonic acid
LMFA01030169

> <Source_Id>
HMDB06547
LMFA01030169

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Stearidonic acid

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\CCCCC(=O)O

> <MMDid>
13522

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
   15.5380   -9.8600    0.0000 P   0  0
   16.7860   -7.2450    0.0000 O   0  0
   17.8260   -9.1100    0.0000 O   0  0
   16.2050   -9.3760    0.0000 O   0  0
   16.0220  -10.5280    0.0000 O   0  0
   14.8700  -10.3450    0.0000 O   0  0
   19.3250   -3.8880    0.0000 O   0  0
   15.0520   -9.1930    0.0000 O   0  0
   17.8260   -6.2060    0.0000 N   0  0
   19.3250   -6.3630    0.0000 N   0  0
   17.8260   -4.8710    0.0000 N   0  0
   20.0390   -5.1260    0.0000 N   0  0
   17.5710   -6.9900    0.0000 C   0  0  1  0  0  0
   17.5710   -8.3250    0.0000 C   0  0  1  0  0  0
   18.0560   -7.6580    0.0000 C   0  0
   16.7860   -8.0700    0.0000 C   0  0  1  0  0  0
   16.1190   -8.5550    0.0000 C   0  0
   18.6100   -5.9510    0.0000 C   0  0
   17.3410   -5.5380    0.0000 C   0  0
   18.6100   -5.1260    0.0000 C   0  0
   19.3250   -4.7130    0.0000 C   0  0
   20.0390   -5.9510    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  8  2  0
  2 13  1  0
  2 16  1  0
 14  3  1  6
  4 17  1  0
  7 21  2  0
 13  9  1  1
  9 18  1  0
  9 19  1  0
 10 18  1  0
 10 22  1  0
 11 19  2  0
 11 20  1  0
 12 21  1  0
 12 22  2  0
 13 15  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 18 20  2  0
 20 21  1  0
M  END
> <Synonyms>
dIMP

> <Source_Id>
HMDB06555

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
dIMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=O)N=CNc23

> <MMDid>
13523

> <Molecular_Formula>
C10H13N4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.052188

$$$$

  SciTegic01210910592D

 24 29  0  0  1  0            999 V2000
   24.0840   -3.8590    0.0000 O   0  0
   24.1830   -5.4970    0.0000 O   0  0
   22.8740   -6.3630    0.0000 O   0  0
   21.4790   -3.9820    0.0000 O   0  0
   19.9420   -6.3910    0.0000 O   0  0
   20.8200   -2.7140    0.0000 O   0  0
   19.0590   -2.8340    0.0000 O   0  0
   23.4470   -4.3840    0.0000 C   0  0  2  0  0  0
   22.9330   -5.0290    0.0000 C   0  0  2  0  0  0
   24.2200   -4.6730    0.0000 C   0  0  1  0  0  0
   23.3880   -5.7170    0.0000 C   0  0  2  0  0  0
   22.1380   -5.2490    0.0000 C   0  0
   22.1020   -6.0740    0.0000 C   0  0
   21.4420   -4.8060    0.0000 C   0  0
   20.7100   -5.1860    0.0000 C   0  0
   21.3700   -6.4540    0.0000 C   0  0
   20.0150   -4.7430    0.0000 C   0  0
   20.6740   -6.0100    0.0000 C   0  0
   19.2200   -4.9630    0.0000 C   0  0
   20.0510   -3.9180    0.0000 C   0  0
   18.7650   -4.2740    0.0000 C   0  0
   20.7830   -3.5380    0.0000 C   0  0
   19.2790   -3.6290    0.0000 C   0  0
   19.9060   -7.2150    0.0000 C   0  0
  8  1  1  1
 10  1  1  1
  2 10  1  0
  2 11  1  0
 11  3  1  6
  3 13  1  0
  4 14  1  0
  4 22  1  0
  5 18  1  0
  5 24  1  0
  6 22  2  0
  7 23  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  6
 12 13  2  0
 12 14  1  0
 13 16  1  0
 14 15  2  0
 15 17  1  0
 15 18  1  0
 16 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 23  1  0
M  END
> <Synonyms>
2,3-Epoxyaflatoxin B1
8,9 epxoy aflatoxin B1

> <Source_Id>
HMDB06558
M_eaflatoxin_c

> <Source>
HMDB
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Epoxyaflatoxin B1

> <Canonical_Smiles>
COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@H]3c2c5OC(=O)C6=C(CCC6=O)c15

> <MMDid>
13524

> <Molecular_Formula>
C17H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.058305

$$$$

  SciTegic01210910592D

 95 97  0  0  1  0            999 V2000
   14.8950   -2.1860    0.0000 C   0  0
   14.9320   -3.1200    0.0000 C   0  0
   14.0910   -3.7680    0.0000 C   0  0
   13.1000   -4.2570    0.0000 C   0  0
   12.2150   -4.4810    0.0000 C   0  0
   11.8210   -5.2150    0.0000 O   0  0
   11.3500   -4.3240    0.0000 O   0  0
   12.9620   -5.2520    0.0000 N   0  0
   13.6880   -5.8050    0.0000 C   0  0
   13.6000   -4.9940    0.0000 O   0  0
   14.4920   -6.2450    0.0000 C   0  0
   15.3010   -6.4090    0.0000 C   0  0
   15.5640   -7.1910    0.0000 C   0  0
   13.9460   -6.8640    0.0000 C   0  0
   14.2090   -7.6460    0.0000 C   0  0
   15.0180   -7.8090    0.0000 C   0  0
   15.2580   -8.6030    0.0000 N   0  0
   16.0730   -8.7570    0.0000 C   0  0
   16.3510   -9.5370    0.0000 C   0  0
   17.1600   -9.7010    0.0000 N   0  0
   17.4230  -10.4830    0.0000 C   0  0
   18.2310  -10.6470    0.0000 C   0  0
   18.8970  -10.1290    0.0000 O   0  0
   18.4940  -11.4290    0.0000 N   0  0
   17.9480  -12.0470    0.0000 C   0  0
   18.2150  -12.8440    0.0000 N   0  0
   17.1390  -11.8840    0.0000 N   0  0
   16.8770  -11.1010    0.0000 C   0  0
   16.0680  -10.9380    0.0000 N   0  0
   15.8050  -10.1560    0.0000 C   0  0
   14.3720   -1.4940    0.0000 O   0  0
   15.1810   -1.3650    0.0000 O   0  0
   15.7060   -3.5820    0.0000 C   0  0
   16.7860   -4.9300    0.0000 N   0  0
   16.4270   -4.1590    0.0000 C   0  0  1  0  0  0
   17.2830   -4.2470    0.0000 C   0  0
   17.7950   -3.5800    0.0000 C   0  0
   18.2190   -2.7310    0.0000 C   0  0
   18.0570   -1.8960    0.0000 O   0  0
   18.9700   -2.3410    0.0000 O   0  0
   15.6420   -4.3480    0.0000 O   0  0
   15.7700   -2.6520    0.0000 C   0  0
   16.6930   -3.3970    0.0000 N   0  0
   16.6840   -2.6110    0.0000 C   0  0  1  0  0  0
   17.5320   -2.9470    0.0000 C   0  0
   18.3890   -3.4270    0.0000 C   0  0
   19.1190   -3.9070    0.0000 C   0  0
   19.5010   -4.6590    0.0000 O   0  0
   19.9060   -3.6070    0.0000 O   0  0
   16.0840   -1.8550    0.0000 O   0  0
   14.7850   -4.3480    0.0000 C   0  0
   14.9590   -5.6390    0.0000 N   0  0
   15.4320   -5.0190    0.0000 C   0  0  1  0  0  0
   16.0910   -5.6380    0.0000 C   0  0
   16.7590   -6.2070    0.0000 C   0  0
   17.5600   -6.5140    0.0000 C   0  0
   18.2600   -6.0510    0.0000 O   0  0
   17.7550   -7.3300    0.0000 O   0  0
   14.3690   -5.0300    0.0000 O   0  0
   13.6330   -3.0300    0.0000 C   0  0
   13.0790   -1.8830    0.0000 N   0  0
   12.8080   -2.6980    0.0000 C   0  0  1  0  0  0
   11.9180   -3.0630    0.0000 C   0  0
   11.3570   -2.2710    0.0000 C   0  0
   11.1040   -1.4200    0.0000 C   0  0
   10.3280   -1.0980    0.0000 O   0  0
   11.4840   -0.6550    0.0000 O   0  0
   14.0020   -2.3360    0.0000 O   0  0
   12.4620   -3.5160    0.0000 C   0  0
   12.1550   -1.7780    0.0000 N   0  0
   12.0110   -2.6190    0.0000 C   0  0  1  0  0  0
   11.1530   -3.0470    0.0000 C   0  0
   10.4260   -3.5590    0.0000 C   0  0
    9.7690   -4.2830    0.0000 C   0  0
    9.6030   -5.1400    0.0000 O   0  0
    8.9540   -4.5620    0.0000 O   0  0
   13.2370   -3.5690    0.0000 O   0  0
   10.4780   -4.2020    0.0000 C   0  0
    9.6290   -2.6800    0.0000 N   0  0
    9.7490   -3.5340    0.0000 C   0  0  1  0  0  0
    8.8940   -3.3590    0.0000 C   0  0
    8.0480   -3.4590    0.0000 C   0  0
    7.3210   -3.9070    0.0000 C   0  0
    7.1090   -4.7230    0.0000 O   0  0
    6.6990   -3.3490    0.0000 O   0  0
   10.6110   -5.0470    0.0000 O   0  0
   12.5190   -6.0570    0.0000 C   0  0
   11.0170   -6.3340    0.0000 N   0  0
   11.8110   -6.5820    0.0000 C   0  0  1  0  0  0
   11.4210   -7.3460    0.0000 C   0  0
   10.6420   -7.6850    0.0000 C   0  0
    9.7950   -7.7770    0.0000 C   0  0
    9.5040   -8.5620    0.0000 O   0  0
    9.1240   -7.2670    0.0000 O   0  0
   12.7560   -6.8700    0.0000 O   0  0
  1  2  1  0
  1 31  2  0
  1 32  1  0
  2  3  1  0
  2 33  1  0
  2 42  1  0
  3  4  1  0
  3 51  1  0
  3 60  1  0
  4  5  1  0
  4  8  1  0
  4 69  1  0
  5  6  2  0
  5  7  1  0
  7 78  1  0
  8  9  1  0
  8 87  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 13 16  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 30  2  0
 20 21  2  0
 21 22  1  0
 21 28  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 33 35  1  0
 33 41  2  0
 35 34  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 42 44  1  0
 42 50  2  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 51 53  1  0
 51 59  2  0
 53 52  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 60 62  1  0
 60 68  2  0
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 69 71  1  0
 69 77  2  0
 71 70  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 78 80  1  0
 78 86  2  0
 80 79  1  6
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 87 89  1  0
 87 95  2  0
 89 88  1  6
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 92 94  1  0
M  END
> <Synonyms>
Heptaglutamyl folic acid

> <Source_Id>
HMDB06559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heptaglutamyl folic acid

> <Canonical_Smiles>
N[C@@H](CCC(=O)O)C(=O)OC(=O)C(N(C(=O)[C@@H](N)CCC(=O)O)C(=O)c1ccc(NCc2cnc3N=C(N)NC(=O)c3n2)cc1)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)O)(C(=O)[C@@H](N)CCC(=O)O
)C(=O)[C@@H](N)CCC(=O)O

> <MMDid>
13525

> <Molecular_Formula>
C54H68N14O27

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
14

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1344.437841

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   14.7220  -13.7300    0.0000 O   0  0
   16.9730   -9.0950    0.0000 C   0  0  2  0  0  0
   17.7260   -9.4300    0.0000 C   0  0  2  0  0  0
   16.4210   -9.7080    0.0000 C   0  0  1  0  0  0
   17.6400  -10.2510    0.0000 C   0  0
   16.8330  -10.4220    0.0000 C   0  0
   16.7180   -8.3100    0.0000 C   0  0
   18.4410   -9.0180    0.0000 C   0  0  1  0  0  0
   17.5860   -8.5430    0.0000 C   0  0
   15.6140   -9.5360    0.0000 C   0  0
   15.9110   -8.1390    0.0000 C   0  0
   19.1550   -9.4300    0.0000 C   0  0
   15.3590   -8.7520    0.0000 C   0  0
   18.4410   -8.1930    0.0000 C   0  0
   19.8700   -9.0180    0.0000 C   0  0
   15.0620  -10.1500    0.0000 C   0  0
   20.5840   -9.4300    0.0000 C   0  0
   15.3170  -10.9340    0.0000 C   0  0
   21.2990   -9.0180    0.0000 C   0  0
   14.7650  -11.5470    0.0000 C   0  0
   15.0200  -12.3320    0.0000 C   0  0
   21.2990   -8.1930    0.0000 C   0  0
   22.0130   -9.4300    0.0000 C   0  0
   13.9580  -11.3760    0.0000 C   0  0
   14.4680  -12.9450    0.0000 C   0  0  2  0  0  0
   13.4060  -11.9890    0.0000 C   0  0
   13.6610  -12.7730    0.0000 C   0  0
   13.7030  -10.5910    0.0000 C   0  0
 25  1  1  1
  2  3  1  0
  2  4  1  0
  2  7  1  6
  2  9  1  1
  3  5  1  1
  3  8  1  0
  4  6  1  1
  4 10  1  0
  5  6  1  0
  7 11  1  0
  8 12  1  0
  8 14  1  6
 10 13  2  0
 10 16  1  0
 11 13  1  0
 12 15  1  0
 15 17  1  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 19 23  1  0
 20 21  1  0
 20 24  2  0
 21 25  1  0
 24 26  1  0
 24 28  1  0
 25 27  1  0
 26 27  1  0
M  END
> <Synonyms>
Tachysterol 3
LMST03020223

> <Source_Id>
HMDB06560
LMST03020223

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tachysterol 3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C\C3=C(C)CC[C@H](O)C3

> <MMDid>
13526

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   17.9780   -6.4050    0.0000 O   0  0
   17.6750   -9.2930    0.0000 O   0  0
   21.0470   -6.3100    0.0000 O   0  0
   21.1710   -7.6030    0.0000 O   0  0
   22.5690   -7.9000    0.0000 O   0  0
   18.9040   -7.5480    0.0000 C   0  0  2  0  0  0
   18.8170   -8.3680    0.0000 C   0  0  1  0  0  0
   18.1500   -7.2120    0.0000 C   0  0  1  0  0  0
   18.0100   -8.5400    0.0000 C   0  0  2  0  0  0
   17.5980   -7.8250    0.0000 C   0  0
   19.6180   -7.1350    0.0000 C   0  0
   19.4300   -8.9200    0.0000 C   0  0
   20.3330   -7.5480    0.0000 C   0  0
   19.2590   -9.7270    0.0000 C   0  0
   21.0470   -7.1350    0.0000 C   0  0
   19.8720  -10.2790    0.0000 C   0  0
   21.7620   -7.5480    0.0000 C   0  0
   22.4760   -7.1350    0.0000 C   0  0
   20.6570  -10.0240    0.0000 C   0  0
   23.1900   -7.5480    0.0000 C   0  0
   20.8280   -9.2170    0.0000 C   0  0
   23.9050   -7.1350    0.0000 C   0  0
   21.6130   -8.9620    0.0000 C   0  0
   24.6190   -7.5480    0.0000 C   0  0
   21.7840   -8.1550    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
  3 15  2  0
  4 25  1  0
  5 25  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  6
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Synonyms>
8-iso-13,14-dihydro-15-keto-PGF2a
LMFA03110004

> <Source_Id>
HMDB06562
LMFA03110004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8-iso-13,14-dihydro-15-keto-PGF2a

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
13527

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 77 79  0  0  1  0            999 V2000
   12.7930    5.1630    0.0000 O   0  0
   10.6020    5.0150    0.0000 O   0  0
    9.1760    3.0460    0.0000 O   0  0
   11.5880    6.0740    0.0000 O   0  0
   12.2280    5.6200    0.0000 O   0  0
   11.8360    2.7630    0.0000 O   0  0
   11.9750    1.6700    0.0000 O   0  0
   13.0160    2.6470    0.0000 O   0  0
   10.2180    2.4160    0.0000 O   0  0
   13.7030    6.1900    0.0000 O   0  0
    6.4300    6.0170    0.0000 O   0  0
    5.3120    3.9760    0.0000 O   0  0
    8.2370    5.4390    0.0000 O   0  0
    7.2700    5.2040    0.0000 O   0  0
    5.4900    2.7460    0.0000 O   0  0
    8.9050    4.9840    0.0000 O   0  0
    8.3500   -0.2320    0.0000 O   0  0
    7.7700    0.8750    0.0000 O   0  0
   17.4050    4.0570    0.0000 O   0  0
   17.2370    2.8340    0.0000 O   0  0
   16.2420    8.8540    0.0000 O   0  0
   11.6250    3.3810    0.0000 N   0  0
    7.4450    7.2460    0.0000 N   0  0
    6.5900    4.3070    0.0000 N   0  0
    9.5280    7.4610    0.0000 N   0  0
    8.8700    1.6490    0.0000 N   0  0
   15.2380    5.2960    0.0000 N   0  0
   15.7540    2.8170    0.0000 N   0  0
   16.1700    7.0670    0.0000 N   0  0
   17.6010    6.2450    0.0000 N   0  0
   18.3120    7.4840    0.0000 N   0  0
   17.5950    8.7200    0.0000 N   0  0
   19.0380    8.7310    0.0000 N   0  0
   10.2870    4.2230    0.0000 C   0  0
   11.2610    4.3030    0.0000 C   0  0  2  0  0  0
   10.3510    3.4180    0.0000 C   0  0
    9.8320    4.9910    0.0000 C   0  0
    9.4340    3.8460    0.0000 C   0  0
   11.2950    5.2460    0.0000 C   0  0
   12.0160    4.7860    0.0000 C   0  0
    9.5730    5.8420    0.0000 C   0  0
    8.5440    3.7030    0.0000 C   0  0
   10.8200    5.9860    0.0000 C   0  0
   11.4360    2.3420    0.0000 C   0  0
    8.8100    6.4370    0.0000 C   0  0
    7.7020    3.4950    0.0000 C   0  0
   12.5350    3.3640    0.0000 C   0  0
   10.9410    2.8480    0.0000 C   0  0
   10.3890    6.7140    0.0000 C   0  0
   10.9080    1.5960    0.0000 C   0  0
    7.9440    6.5750    0.0000 C   0  0  1  0  0  0
    6.8350    3.5240    0.0000 C   0  0  1  0  0  0
    9.5350    6.6100    0.0000 C   0  0  1  0  0  0
   13.3190    3.7610    0.0000 C   0  0
   10.1990    1.0960    0.0000 C   0  0
    9.3470    0.9580    0.0000 C   0  0  1  0  0  0
   13.6240    5.3310    0.0000 C   0  0
    7.2680    6.0410    0.0000 C   0  0
    5.9680    3.4340    0.0000 C   0  0
   13.3180    4.5860    0.0000 C   0  0
   14.0350    3.3500    0.0000 C   0  0
    8.9650    5.8320    0.0000 C   0  0
   14.2260    4.4910    0.0000 C   0  0
   15.2020    4.1970    0.0000 C   0  0
   14.0310    5.0000    0.0000 C   0  0
   14.7480    3.7640    0.0000 C   0  0
    8.5690    0.5820    0.0000 C   0  0
   14.7460    4.5890    0.0000 C   0  0
   15.9030    3.6490    0.0000 C   0  0  1  0  0  0
   16.7590    3.5240    0.0000 C   0  0
   15.3520    6.1200    0.0000 C   0  0
   16.1720    6.2420    0.0000 C   0  0
   16.8870    5.8310    0.0000 C   0  0
   16.8840    7.4810    0.0000 C   0  0
   17.5990    7.0700    0.0000 C   0  0
   16.8820    8.3060    0.0000 C   0  0
   18.3110    8.3090    0.0000 C   0  0
  1 40  1  0
  1 57  1  0
  2 37  2  0
  3 38  2  0
  4 39  2  0
  5 40  2  0
  6 48  1  0
  7 44  2  0
  8 47  2  0
  9 48  2  0
 10 57  2  0
 11 58  1  0
 12 59  1  0
 13 62  1  0
 14 58  2  0
 15 59  2  0
 16 62  2  0
 17 67  1  0
 18 67  2  0
 19 70  1  0
 20 70  2  0
 21 76  2  0
 22 35  1  0
 22 44  1  0
 22 47  1  0
 51 23  1  1
 52 24  1  1
 53 25  1  1
 56 26  1  1
 27 68  1  0
 27 71  1  0
 69 28  1  1
 29 72  2  0
 29 74  1  0
 30 73  2  0
 30 75  1  0
 31 75  1  0
 31 77  1  0
 32 76  1  0
 32 77  2  0
 33 77  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  6
 35 40  1  1
 36 48  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 41 45  1  0
 42 46  1  0
 43 49  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  0
 47 54  1  0
 49 53  1  0
 50 55  1  0
 51 58  1  0
 52 59  1  0
 53 62  1  0
 54 60  2  0
 54 61  1  0
 55 56  1  0
 56 67  1  0
 57 63  1  0
 60 65  1  0
 61 66  2  0
 63 64  1  0
 64 69  1  0
 65 68  2  0
 66 68  1  0
 69 70  1  0
 71 72  1  0
 72 73  1  0
 74 75  2  0
 74 76  1  0
M  END
> <Synonyms>
Hexaglutamyl folate

> <Source_Id>
HMDB06563

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hexaglutamyl folate

> <Canonical_Smiles>
N[C@@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@H](N)C(=O)O)C(=O)c1ccc(NCc2cnc3NC(=NC(=O)c3n2)N)cc1)(C(=O)CC[C@H](N)C(=O)O)C(CC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)CC[C@H](N)C(=O)O)C(=O)O

> <MMDid>
13528

> <Molecular_Formula>
C44H54N12O21

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
12

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1086.352653

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
   16.8620   -4.9150    0.0000 O   0  0
   17.8590   -4.5520    0.0000 O   0  0
   17.8590   -7.0270    0.0000 O   0  0
   19.2880   -7.0270    0.0000 O   0  0
   15.2710   -3.0190    0.0000 O   0  0
   19.2880   -5.3770    0.0000 O   0  0
   16.4300   -5.3770    0.0000 O   0  0
   20.0020   -9.0900    0.0000 O   0  0
   16.2980   -6.4650    0.0000 O   0  0
   18.5730   -9.0900    0.0000 O   0  0
   14.6730   -6.7520    0.0000 O   0  0
   18.4870   -3.6510    0.0000 O   0  0
   15.7150   -6.6140    0.0000 O   0  0
   17.3920   -2.7320    0.0000 O   0  0
   18.0880   -8.9320    0.0000 O   0  0
   20.0020  -10.7400    0.0000 O   0  0
   18.5730  -11.5640    0.0000 O   0  0
   17.1440  -10.7400    0.0000 O   0  0
   13.6120   -5.4880    0.0000 O   0  0
   14.4590   -3.1620    0.0000 O   0  0
   17.3740   -7.1840    0.0000 O   0  0
   21.4310   -6.6140    0.0000 O   0  0
   22.1450   -7.0270    0.0000 O   0  0
   14.7070   -4.5690    0.0000 N   0  0
   21.4310   -8.2640    0.0000 N   0  0
   17.1440   -4.1400    0.0000 C   0  0  2  0  0  0
   15.5190   -4.4260    0.0000 C   0  0  1  0  0  0
   16.0490   -5.0580    0.0000 C   0  0  2  0  0  0
   17.8590   -5.3770    0.0000 C   0  0  2  0  0  0
   15.8010   -3.6510    0.0000 C   0  0  2  0  0  0
   16.6140   -3.5080    0.0000 C   0  0
   18.5730   -5.7900    0.0000 C   0  0  2  0  0  0
   17.1440   -5.7900    0.0000 C   0  0  2  0  0  0
   18.5730   -6.6140    0.0000 C   0  0  1  0  0  0
   17.1440   -6.6140    0.0000 C   0  0  1  0  0  0
   15.7670   -5.8330    0.0000 C   0  0  1  0  0  0
   19.2880   -7.8520    0.0000 C   0  0  1  0  0  0
   14.9550   -5.9760    0.0000 C   0  0  1  0  0  0
   17.6740   -3.5080    0.0000 C   0  0
   20.0020   -8.2640    0.0000 C   0  0  1  0  0  0
   16.4300   -7.0270    0.0000 C   0  0
   18.5730   -8.2640    0.0000 C   0  0  1  0  0  0
   19.2880   -9.5020    0.0000 C   0  0  2  0  0  0
   20.7160   -7.8520    0.0000 C   0  0  2  0  0  0
   19.2880  -10.3270    0.0000 C   0  0  2  0  0  0
   18.5730  -10.7400    0.0000 C   0  0  1  0  0  0
   17.8590  -10.3270    0.0000 C   0  0  1  0  0  0
   17.8590   -9.5020    0.0000 C   0  0  2  0  0  0
   14.4250   -5.3440    0.0000 C   0  0
   14.1760   -3.9370    0.0000 C   0  0
   17.8590   -7.8520    0.0000 C   0  0
   17.1440   -9.0900    0.0000 C   0  0
   20.7160   -7.0270    0.0000 C   0  0
   13.3640   -4.0800    0.0000 C   0  0
   22.1450   -7.8520    0.0000 C   0  0
   22.8600   -8.2640    0.0000 C   0  0
  1 26  1  0
 28  1  1  1
 26  2  1  1
 29  2  1  6
  3 34  1  0
  3 35  1  0
 34  4  1  6
 37  4  1  1
 30  5  1  1
 32  6  1  1
 33  7  1  6
 40  8  1  1
 43  8  1  1
 36  9  1  6
 10 43  1  0
 10 48  1  0
 38 11  1  6
 12 39  1  0
 13 41  1  0
 14 39  2  0
 42 15  1  6
 45 16  1  1
 46 17  1  6
 47 18  1  6
 19 49  1  0
 20 50  2  0
 21 51  1  0
 22 53  2  0
 23 55  2  0
 27 24  1  6
 24 50  1  0
 44 25  1  6
 25 55  1  0
 26 31  1  0
 26 39  1  6
 27 28  1  0
 27 30  1  0
 28 36  1  0
 29 32  1  0
 29 33  1  0
 30 31  1  0
 32 34  1  0
 33 35  1  0
 35 41  1  6
 36 38  1  0
 37 40  1  0
 37 42  1  0
 38 49  1  0
 40 44  1  0
 42 51  1  0
 43 45  1  0
 44 53  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 52  1  6
 50 54  1  0
 55 56  1  0
M  END
> <Synonyms>
Sialyl-Lewis X

> <Source_Id>
HMDB06565

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyl-Lewis X

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]([C@@H](NC(=O)C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13529

> <Molecular_Formula>
C31H52N2O23

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.296093

$$$$

  SciTegic01210910592D

 48 50  0  0  1  0            999 V2000
   13.5780   -6.4610    0.0000 O   0  0
   15.0070   -6.4610    0.0000 O   0  0
   12.1490   -4.8110    0.0000 O   0  0
   15.0070   -8.9360    0.0000 O   0  0
   12.8640   -3.5740    0.0000 O   0  0
   13.5780   -3.9860    0.0000 O   0  0
   16.4360   -8.9360    0.0000 O   0  0
   13.5780   -7.2860    0.0000 O   0  0
   16.4360   -7.2860    0.0000 O   0  0
   10.7200   -3.9860    0.0000 O   0  0
   11.4350   -6.0480    0.0000 O   0  0
   10.7200   -2.3360    0.0000 O   0  0
   12.1490   -1.5110    0.0000 O   0  0
   12.8640   -8.5240    0.0000 O   0  0
   13.5780   -1.5110    0.0000 O   0  0
   15.7220  -10.9980    0.0000 O   0  0
   17.1510  -10.9980    0.0000 O   0  0
   16.4360   -4.8110    0.0000 O   0  0
   14.5220   -9.0940    0.0000 O   0  0
   18.5800  -10.1740    0.0000 O   0  0
   14.2930  -10.9980    0.0000 O   0  0
   15.0070   -4.8110    0.0000 N   0  0
   12.8640   -5.2240    0.0000 C   0  0  1  0  0  0
   14.2930   -5.2240    0.0000 C   0  0  2  0  0  0
   13.5780   -4.8110    0.0000 C   0  0  1  0  0  0
   14.2930   -6.0480    0.0000 C   0  0  1  0  0  0
   12.8640   -6.0480    0.0000 C   0  0  1  0  0  0
   15.0070   -7.2860    0.0000 C   0  0  1  0  0  0
   14.2930   -7.6980    0.0000 C   0  0  2  0  0  0
   15.7220   -7.6980    0.0000 C   0  0  2  0  0  0
   14.2930   -8.5240    0.0000 C   0  0  1  0  0  0
   15.7220   -8.5240    0.0000 C   0  0  1  0  0  0
   12.1490   -3.9860    0.0000 C   0  0  2  0  0  0
   11.4350   -3.5740    0.0000 C   0  0  1  0  0  0
   12.1490   -6.4610    0.0000 C   0  0
   11.4350   -2.7480    0.0000 C   0  0  2  0  0  0
   12.1490   -2.3360    0.0000 C   0  0  2  0  0  0
   12.8640   -2.7480    0.0000 C   0  0  1  0  0  0
   13.5780   -8.9360    0.0000 C   0  0
   16.4360   -9.7610    0.0000 C   0  0  1  0  0  0
   13.5780   -2.3360    0.0000 C   0  0
   15.7220   -5.2240    0.0000 C   0  0
   15.7220  -10.1740    0.0000 C   0  0  1  0  0  0
   17.1510  -10.1740    0.0000 C   0  0  1  0  0  0
   15.0070   -9.7610    0.0000 C   0  0  2  0  0  0
   15.7220   -6.0480    0.0000 C   0  0
   17.8650   -9.7610    0.0000 C   0  0
   14.2930  -10.1740    0.0000 C   0  0
  1 26  1  0
  1 27  1  0
 26  2  1  6
 28  2  1  6
 23  3  1  1
 33  3  1  1
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 38  1  0
 25  6  1  6
 32  7  1  6
 40  7  1  6
 29  8  1  6
 30  9  1  1
 34 10  1  6
 11 35  1  0
 36 12  1  1
 37 13  1  1
 14 39  1  0
 15 41  1  0
 43 16  1  6
 44 17  1  1
 18 42  2  0
 45 19  1  6
 20 47  1  0
 21 48  2  0
 24 22  1  1
 22 42  1  0
 23 25  1  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 27 35  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 39  1  6
 33 34  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 41  1  1
 40 43  1  0
 40 44  1  0
 42 46  1  0
 43 45  1  0
 44 47  1  0
 45 48  1  0
M  END
> <Synonyms>
Neolactotetraose

> <Source_Id>
HMDB06567

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Neolactotetraose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O

> <MMDid>
13530

> <Molecular_Formula>
C26H45NO21

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.248414

$$$$

  SciTegic01210910592D

 36 37  0  0  1  0            999 V2000
   17.4300  -15.8800    0.0000 C   0  0  2  0  0  0
   18.1450  -15.4670    0.0000 O   0  0
   17.4300  -16.7050    0.0000 C   0  0  1  0  0  0
   18.8590  -15.8800    0.0000 C   0  0  1  0  0  0
   18.1450  -17.1170    0.0000 C   0  0  2  0  0  0
   18.8590  -16.7050    0.0000 C   0  0  1  0  0  0
   16.7160  -17.1170    0.0000 O   0  0
   18.1450  -17.9420    0.0000 O   0  0
   19.5740  -17.1170    0.0000 O   0  0
   19.5740  -15.4670    0.0000 C   0  0
   20.2880  -15.8800    0.0000 O   0  0
   16.7160  -15.4670    0.0000 O   0  0
   16.7160  -14.6420    0.0000 C   0  0  1  0  0  0
   16.0010  -14.2300    0.0000 C   0  0  2  0  0  0
   17.4300  -14.2300    0.0000 C   0  0  2  0  0  0
   17.4300  -13.4050    0.0000 O   0  0
   18.1450  -14.6420    0.0000 C   0  0
   18.8590  -14.2300    0.0000 O   0  0
   16.0010  -13.4050    0.0000 O   0  0
   15.2870  -14.6420    0.0000 C   0  0  2  0  0  0
   15.2870  -15.4670    0.0000 C   0  0
   14.5720  -14.2300    0.0000 N   0  0
   13.8580  -14.6420    0.0000 C   0  0
   13.8580  -15.4670    0.0000 O   0  0
   13.1430  -14.2300    0.0000 C   0  0
   15.2870  -12.9920    0.0000 C   0  0  1  0  0  0
   15.2870  -12.1670    0.0000 C   0  0  2  0  0  0
   14.5720  -13.4050    0.0000 O   0  0
   13.8580  -12.9920    0.0000 C   0  0  1  0  0  0
   13.1430  -13.4050    0.0000 C   0  0
   13.8580  -12.1670    0.0000 C   0  0  2  0  0  0
   14.5720  -11.7550    0.0000 C   0  0  1  0  0  0
   16.0010  -11.7550    0.0000 O   0  0
   13.1430  -11.7550    0.0000 O   0  0
   14.5720  -10.9300    0.0000 O   0  0
   14.5720  -15.8800    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1 12  1  6
  2  4  1  0
  3  5  1  0
  3  7  1  1
  4  6  1  0
  4 10  1  6
  5  6  1  0
  5  8  1  6
  6  9  1  6
 10 11  1  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 14 19  1  1
 14 20  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 26 19  1  6
 20 21  1  0
 20 22  1  6
 21 36  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 27 32  1  0
 27 33  1  6
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 31 34  1  1
 32 35  1  1
M  END
> <Synonyms>
Lewis X trisaccharide

> <Source_Id>
HMDB06568

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lewis X trisaccharide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]([C@@H](NC(=O)C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13531

> <Molecular_Formula>
C20H35NO15

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.200674

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
   17.4420   -7.2610    0.0000 O   0  0
   18.2560   -8.0400    0.0000 O   0  0
   19.8710   -7.7010    0.0000 O   0  0
   15.2770   -8.4980    0.0000 O   0  0
   21.0060   -8.3990    0.0000 O   0  0
   17.6940   -5.7060    0.0000 O   0  0
   19.3390   -5.5050    0.0000 O   0  0
   20.8480   -5.4100    0.0000 O   0  0
   21.8190   -6.7050    0.0000 O   0  0
   15.9210   -4.8270    0.0000 O   0  0
   17.4150   -9.8530    0.0000 O   0  0
   16.6230   -9.4730    0.0000 O   0  0
   16.8830   -3.4820    0.0000 O   0  0
   20.5650  -10.7450    0.0000 O   0  0
   21.8880  -10.6780    0.0000 O   0  0
   14.3020   -5.5630    0.0000 O   0  0
   19.6090   -9.0600    0.0000 O   0  0
   23.5060  -10.1150    0.0000 O   0  0
   18.4610   -9.9730    0.0000 O   0  0
   15.2340   -6.8580    0.0000 N   0  0
   16.0130   -7.2340    0.0000 C   0  0  1  0  0  0
   16.7350   -6.8350    0.0000 C   0  0  2  0  0  0
   15.9980   -8.0590    0.0000 C   0  0  2  0  0  0
   17.4260   -8.0860    0.0000 C   0  0  2  0  0  0
   16.7040   -8.4850    0.0000 C   0  0
   16.8870   -5.9630    0.0000 C   0  0  1  0  0  0
   19.3530   -7.0590    0.0000 C   0  0  1  0  0  0
   19.6490   -6.2890    0.0000 C   0  0  1  0  0  0
   20.4640   -6.1610    0.0000 C   0  0  1  0  0  0
   18.5600   -7.2700    0.0000 C   0  0
   20.9830   -6.8030    0.0000 C   0  0  2  0  0  0
   20.6860   -7.5730    0.0000 C   0  0  1  0  0  0
   16.7090   -5.1110    0.0000 C   0  0  1  0  0  0
   17.3450   -9.0020    0.0000 C   0  0
   21.1920   -9.2660    0.0000 C   0  0  1  0  0  0
   16.9610   -4.3060    0.0000 C   0  0
   14.5430   -6.3810    0.0000 C   0  0
   20.5920   -9.8960    0.0000 C   0  0  1  0  0  0
   21.8600   -9.8270    0.0000 C   0  0  1  0  0  0
   19.7470   -9.8750    0.0000 C   0  0  2  0  0  0
   13.7670   -6.7140    0.0000 C   0  0
   22.7070   -9.8750    0.0000 C   0  0
   19.1250  -10.4470    0.0000 C   0  0
 22  1  1  6
  1 24  1  0
 24  2  1  6
  2 30  1  0
  3 27  1  0
  3 32  1  0
 23  4  1  6
 32  5  1  6
 35  5  1  6
 26  6  1  1
 28  7  1  6
 29  8  1  6
 31  9  1  1
 33 10  1  6
 11 34  1  0
 12 34  2  0
 13 36  1  0
 38 14  1  6
 39 15  1  1
 16 37  2  0
 40 17  1  6
 18 42  1  0
 19 43  2  0
 21 20  1  1
 20 37  1  0
 21 22  1  0
 21 23  1  0
 22 26  1  0
 23 25  1  0
 24 25  1  0
 24 34  1  1
 26 33  1  0
 27 28  1  0
 27 30  1  6
 28 29  1  0
 29 31  1  0
 31 32  1  0
 33 36  1  0
 35 38  1  0
 35 39  1  0
 37 41  1  0
 38 40  1  0
 39 42  1  0
 40 43  1  0
M  END
> <Synonyms>
6'-Sialyllactose

> <Source_Id>
HMDB06569

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6'-Sialyllactose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
13532

> <Molecular_Formula>
C23H39NO19

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.211634

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    9.8990   -1.7720    0.0000 O   0  0
    6.6500   -2.3520    0.0000 C   0  0
    7.4620   -2.2070    0.0000 C   0  0
    6.1180   -1.7220    0.0000 C   0  0
    5.3060   -1.8670    0.0000 C   0  0
    7.7430   -1.4310    0.0000 C   0  0
    5.0260   -2.6430    0.0000 C   0  0
    6.3700   -3.1280    0.0000 C   0  0
    6.3990   -0.9460    0.0000 C   0  0
    7.2110   -0.8010    0.0000 C   0  0
    5.5580   -3.2740    0.0000 C   0  0
    7.9940   -2.8380    0.0000 C   0  0
    8.5550   -1.2860    0.0000 C   0  0
    4.6550   -1.3610    0.0000 C   0  0
    7.1820   -2.9830    0.0000 C   0  0
    8.8060   -2.6930    0.0000 C   0  0
    9.0870   -1.9170    0.0000 C   0  0
    4.2010   -2.6160    0.0000 C   0  0
    4.6660   -3.3850    0.0000 C   0  0
    3.9720   -1.8240    0.0000 C   0  0
  1 17  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  3  6  1  0
  3 12  1  0
  3 15  1  0
  4  5  1  0
  4  9  1  0
  5  7  1  0
  5 14  1  0
  6 10  1  0
  6 13  1  0
  7 11  1  0
  7 18  1  0
  7 19  1  0
  8 11  1  0
  9 10  1  0
 12 16  1  0
 13 17  1  0
 14 20  1  0
 16 17  1  0
 18 20  2  0
M  END
> <Synonyms>
3a-Hydroxyandrost-16-ene
16,17-Androstene-3-Ol

> <Source_Id>
HMDB06571
DB01889

> <Source>
HMDB
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
3a-Hydroxyandrost-16-ene

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1CC=C2

> <MMDid>
13533

> <Molecular_Formula>
C19H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.229665

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
   17.8040   -4.1440    0.0000 C   0  0  1  0  0  0
   17.0900   -4.5570    0.0000 C   0  0  1  0  0  0
   17.0900   -5.3820    0.0000 C   0  0  2  0  0  0
   17.8040   -5.7940    0.0000 O   0  0
   18.5190   -5.3820    0.0000 C   0  0  1  0  0  0
   18.5190   -4.5570    0.0000 C   0  0  2  0  0  0
   16.3750   -1.6690    0.0000 C   0  0  2  0  0  0
   16.3750   -3.3190    0.0000 O   0  0
   15.6610   -2.9070    0.0000 C   0  0  1  0  0  0
   17.0900   -2.9070    0.0000 C   0  0  2  0  0  0
   17.0900   -2.0820    0.0000 C   0  0  2  0  0  0
   15.6610   -2.0820    0.0000 C   0  0  2  0  0  0
   17.8040   -1.6690    0.0000 O   0  0
   16.3750   -0.8440    0.0000 O   0  0
   14.9460   -1.6690    0.0000 O   0  0
   14.9460   -3.3190    0.0000 C   0  0
   17.8040   -3.3190    0.0000 O   0  0
   19.2330   -4.1440    0.0000 N   0  0
   19.9480   -4.5570    0.0000 C   0  0
   19.9480   -5.3820    0.0000 C   0  0
   20.6620   -4.1440    0.0000 O   0  0
   16.3750   -4.1440    0.0000 O   0  0
   16.3750   -5.7940    0.0000 C   0  0
   15.6610   -5.3820    0.0000 O   0  0
   19.2330   -5.7940    0.0000 O   0  0
   14.9460   -4.1440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 17  1  6
  2  3  1  0
  2 22  1  1
  3  4  1  0
  3 23  1  6
  4  5  1  0
  5  6  1  0
  5 25  1  1
  6 18  1  1
  7 11  1  0
  7 12  1  0
  7 14  1  6
  8  9  1  0
  8 10  1  0
  9 12  1  0
  9 16  1  6
 10 11  1  0
 10 17  1  6
 11 13  1  1
 12 15  1  6
 16 26  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 23 24  1  0
M  END
> <Synonyms>
Lacto-N-biose I

> <Source_Id>
HMDB06575

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-biose I

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

> <MMDid>
13534

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
   13.9930   -7.2540    0.0000 C   0  0  1  0  0  0
   13.9930   -8.0790    0.0000 C   0  0  1  0  0  0
   14.7070   -8.4910    0.0000 O   0  0
   13.2780   -6.8410    0.0000 O   0  0
   14.7070   -6.8410    0.0000 C   0  0  1  0  0  0
   15.4220   -8.0790    0.0000 C   0  0  2  0  0  0
   14.7070   -6.0160    0.0000 O   0  0
   15.4220   -7.2540    0.0000 C   0  0  1  0  0  0
   16.1360   -8.4910    0.0000 O   0  0
   16.1360   -6.8410    0.0000 O   0  0
   16.1360   -9.3160    0.0000 C   0  0  2  0  0  0
   15.4220   -9.7290    0.0000 C   0  0  2  0  0  0
   16.8500   -9.7290    0.0000 C   0  0  1  0  0  0
   16.8500  -10.5540    0.0000 C   0  0  1  0  0  0
   17.5650  -10.9660    0.0000 C   0  0
   16.1360  -10.9660    0.0000 O   0  0
   15.4220  -10.5540    0.0000 C   0  0  1  0  0  0
   14.7070   -9.3160    0.0000 N   0  0
   14.7070  -10.9660    0.0000 O   0  0
   14.7070  -11.7910    0.0000 C   0  0  1  0  0  0
   15.4220  -12.2040    0.0000 C   0  0  2  0  0  0
   13.9930  -12.2040    0.0000 C   0  0  2  0  0  0
   13.9930  -13.0290    0.0000 C   0  0  2  0  0  0
   13.2780  -13.4410    0.0000 O   0  0
   14.7070  -13.4410    0.0000 O   0  0
   15.4220  -13.0290    0.0000 C   0  0  2  0  0  0
   16.1360  -11.7910    0.0000 O   0  0
   16.1360  -13.4410    0.0000 C   0  0
   13.2780  -14.2660    0.0000 C   0  0  2  0  0  0
   12.5640  -14.6790    0.0000 C   0  0  2  0  0  0
   12.5640  -15.5040    0.0000 O   0  0
   11.8490  -14.2660    0.0000 C   0  0
   11.1350  -14.6790    0.0000 O   0  0
   13.9930  -14.6790    0.0000 C   0  0  2  0  0  0
   13.9930  -15.5040    0.0000 O   0  0
   14.7070  -14.2660    0.0000 C   0  0  2  0  0  0
   15.4220  -14.6790    0.0000 C   0  0
   15.1920  -13.5990    0.0000 O   0  0
   15.4220  -15.5040    0.0000 O   0  0
   13.2780   -8.4910    0.0000 C   0  0
   17.5650   -9.3160    0.0000 O   0  0
   18.2790   -9.7290    0.0000 C   0  0  2  0  0  0
   18.2790  -10.5540    0.0000 O   0  0
   18.9940   -9.3160    0.0000 C   0  0  1  0  0  0
   19.7080   -9.7290    0.0000 C   0  0  1  0  0  0
   18.9940  -10.9660    0.0000 C   0  0  2  0  0  0
   18.9940  -11.7910    0.0000 C   0  0
   20.4230   -9.3160    0.0000 O   0  0
   19.7080  -10.5540    0.0000 C   0  0  2  0  0  0
   20.4230  -10.9660    0.0000 O   0  0
   17.5650  -11.7910    0.0000 O   0  0
   18.9940   -8.4910    0.0000 O   0  0
   19.7080  -12.2040    0.0000 O   0  0
   13.2780  -11.7910    0.0000 O   0  0
   16.1360  -14.2660    0.0000 O   0  0
   13.9930   -9.7290    0.0000 C   0  0
   13.9930  -10.5540    0.0000 O   0  0
   13.2780   -9.3160    0.0000 C   0  0
  1  2  1  0
  1  4  1  1
  1  5  1  0
  2  3  1  0
  2 40  1  1
  3  6  1  0
  5  7  1  1
  5  8  1  0
  6  8  1  0
  6  9  1  6
  8 10  1  6
 11  9  1  1
 11 12  1  0
 11 13  1  0
 12 17  1  0
 12 18  1  6
 13 14  1  0
 13 41  1  6
 14 15  1  1
 14 16  1  0
 15 51  1  0
 16 17  1  0
 17 19  1  1
 18 56  1  0
 20 19  1  1
 20 21  1  0
 20 22  1  0
 21 26  1  0
 21 27  1  1
 22 23  1  0
 22 54  1  6
 23 24  1  1
 23 25  1  0
 29 24  1  1
 25 26  1  0
 26 28  1  1
 28 55  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 36 38  1  1
 37 39  2  0
 42 41  1  1
 42 43  1  0
 42 44  1  0
 43 46  1  0
 44 45  1  0
 44 52  1  6
 45 48  1  1
 45 49  1  0
 46 47  1  1
 46 49  1  0
 47 53  1  0
 49 50  1  1
 56 57  2  0
 56 58  1  0
M  END
> <Synonyms>
Lacto-N-fucopentaose III

> <Source_Id>
HMDB06576

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-fucopentaose III

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](
O)[C@@H]1O

> <MMDid>
13535

> <Molecular_Formula>
C32H55NO25

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.306324

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
   20.8420   -8.0270    0.0000 O   0  0
   20.8420   -5.5520    0.0000 O   0  0
   19.4130   -8.0270    0.0000 O   0  0
   22.2710   -6.3770    0.0000 O   0  0
   19.4130  -10.5020    0.0000 O   0  0
   19.4130   -5.5520    0.0000 O   0  0
   22.9860   -7.6150    0.0000 O   0  0
   20.8420  -10.5020    0.0000 O   0  0
   17.9840   -8.8520    0.0000 O   0  0
   20.8420   -8.8520    0.0000 O   0  0
   22.2710   -8.8520    0.0000 O   0  0
   20.8420   -3.9020    0.0000 O   0  0
   23.7000   -5.5520    0.0000 O   0  0
   19.4130   -3.0770    0.0000 O   0  0
   25.1290   -6.3770    0.0000 O   0  0
   17.9840   -3.9020    0.0000 O   0  0
   25.1290   -8.0270    0.0000 O   0  0
   17.2700  -10.0900    0.0000 O   0  0
   17.2700   -5.1400    0.0000 O   0  0
   18.6990   -7.6150    0.0000 O   0  0
   20.1280  -12.5650    0.0000 O   0  0
   21.5570  -12.5650    0.0000 O   0  0
   18.9280  -10.6600    0.0000 O   0  0
   22.9860  -11.7400    0.0000 O   0  0
   18.6990  -12.5650    0.0000 O   0  0
   19.4130   -6.3770    0.0000 N   0  0
   20.8420   -6.3770    0.0000 C   0  0  1  0  0  0
   21.5570   -6.7900    0.0000 C   0  0  1  0  0  0
   20.1280   -6.7900    0.0000 C   0  0  2  0  0  0
   20.1280   -7.6150    0.0000 C   0  0  1  0  0  0
   21.5570   -7.6150    0.0000 C   0  0  1  0  0  0
   19.4130   -8.8520    0.0000 C   0  0  1  0  0  0
   18.6990   -9.2650    0.0000 C   0  0  2  0  0  0
   20.1280   -9.2650    0.0000 C   0  0  2  0  0  0
   20.1280   -5.1400    0.0000 C   0  0  2  0  0  0
   22.9860   -6.7900    0.0000 C   0  0  2  0  0  0
   22.2710   -8.0270    0.0000 C   0  0
   18.6990  -10.0900    0.0000 C   0  0  1  0  0  0
   20.1280   -4.3150    0.0000 C   0  0  1  0  0  0
   20.1280  -10.0900    0.0000 C   0  0  1  0  0  0
   23.7000   -6.3770    0.0000 C   0  0  2  0  0  0
   19.4130   -3.9020    0.0000 C   0  0  2  0  0  0
   24.4140   -6.7900    0.0000 C   0  0  1  0  0  0
   18.6990   -4.3150    0.0000 C   0  0  2  0  0  0
   18.6990   -5.1400    0.0000 C   0  0  1  0  0  0
   24.4140   -7.6150    0.0000 C   0  0  1  0  0  0
   23.7000   -8.0270    0.0000 C   0  0  2  0  0  0
   17.9840  -10.5020    0.0000 C   0  0
   18.6990   -6.7900    0.0000 C   0  0
   20.8420  -11.3270    0.0000 C   0  0  1  0  0  0
   17.9840   -5.5520    0.0000 C   0  0
   23.7000   -8.8520    0.0000 C   0  0
   20.1280  -11.7400    0.0000 C   0  0  1  0  0  0
   21.5570  -11.7400    0.0000 C   0  0  1  0  0  0
   17.9840   -6.3770    0.0000 C   0  0
   19.4130  -11.3270    0.0000 C   0  0  2  0  0  0
   22.2710  -11.3270    0.0000 C   0  0
   18.6990  -11.7400    0.0000 C   0  0
  1 30  1  0
  1 31  1  0
 27  2  1  1
 35  2  1  6
 30  3  1  1
 32  3  1  6
 28  4  1  6
 36  4  1  1
  5 38  1  0
  5 40  1  0
  6 35  1  0
  6 45  1  0
  7 36  1  0
  7 47  1  0
 40  8  1  6
 50  8  1  6
 33  9  1  6
 34 10  1  1
 11 37  1  0
 39 12  1  1
 41 13  1  1
 42 14  1  6
 43 15  1  6
 44 16  1  6
 46 17  1  6
 18 48  1  0
 19 51  1  0
 20 49  2  0
 53 21  1  6
 54 22  1  1
 56 23  1  6
 24 57  1  0
 25 58  2  0
 29 26  1  6
 26 49  1  0
 27 28  1  0
 27 29  1  0
 28 31  1  0
 29 30  1  0
 31 37  1  1
 32 33  1  0
 32 34  1  0
 33 38  1  0
 34 40  1  0
 35 39  1  0
 36 41  1  0
 38 48  1  6
 39 42  1  0
 41 43  1  0
 42 44  1  0
 43 46  1  0
 44 45  1  0
 45 51  1  6
 46 47  1  0
 47 52  1  6
 49 55  1  0
 50 53  1  0
 50 54  1  0
 53 56  1  0
 54 57  1  0
 56 58  1  0
M  END
> <Synonyms>
Lacto-N-fucopentaose-2

> <Source_Id>
HMDB06577

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-fucopentaose-2

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(=O)C)[C@H]2O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]
(O)[C@@H]1O

> <MMDid>
13536

> <Molecular_Formula>
C32H55NO25

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.306324

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
   14.3500   -5.9200    0.0000 O   0  0
   15.7780   -7.5700    0.0000 O   0  0
   15.0640   -4.6830    0.0000 O   0  0
   17.2070   -7.5700    0.0000 O   0  0
   15.7780   -5.0950    0.0000 O   0  0
   12.9210   -3.4450    0.0000 O   0  0
   14.3500   -2.6200    0.0000 O   0  0
   13.6350   -7.1580    0.0000 O   0  0
   15.7780   -2.6200    0.0000 O   0  0
   16.4930   -9.6330    0.0000 O   0  0
   17.9220   -9.6330    0.0000 O   0  0
   19.3510   -8.8080    0.0000 O   0  0
   15.0640   -9.6330    0.0000 O   0  0
   17.2070   -5.9200    0.0000 N   0  0
   12.9210   -5.0950    0.0000 N   0  0
   15.2940   -7.7280    0.0000 N   0  0
   15.0640   -6.3330    0.0000 C   0  0  1  0  0  0
   15.7780   -5.9200    0.0000 C   0  0  1  0  0  0
   16.4930   -6.3330    0.0000 C   0  0  2  0  0  0
   15.0640   -7.1580    0.0000 C   0  0  1  0  0  0
   16.4930   -7.1580    0.0000 C   0  0  1  0  0  0
   14.3500   -5.0950    0.0000 C   0  0  2  0  0  0
   13.6350   -4.6830    0.0000 C   0  0  1  0  0  0
   13.6350   -3.8580    0.0000 C   0  0  2  0  0  0
   14.3500   -3.4450    0.0000 C   0  0  1  0  0  0
   15.0640   -3.8580    0.0000 C   0  0  1  0  0  0
   14.3500   -7.5700    0.0000 C   0  0
   17.2070   -8.3950    0.0000 C   0  0  1  0  0  0
   15.7780   -3.4450    0.0000 C   0  0
   16.4930   -8.8080    0.0000 C   0  0  1  0  0  0
   17.9220   -8.8080    0.0000 C   0  0  1  0  0  0
   15.7780   -8.3950    0.0000 C   0  0  2  0  0  0
   18.6360   -8.3950    0.0000 C   0  0
   15.0640   -8.8080    0.0000 C   0  0
 17  1  1  1
 22  1  1  1
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 26  1  0
 21  4  1  6
 28  4  1  6
 18  5  1  6
 24  6  1  1
 25  7  1  6
  8 27  1  0
  9 29  1  0
 30 10  1  6
 31 11  1  1
 12 33  1  0
 13 34  2  0
 19 14  1  1
 23 15  1  6
 32 16  1  6
 17 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 27  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 29  1  1
 28 30  1  0
 28 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Synonyms>
Chitotriose

> <Source_Id>
HMDB06578

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chitotriose

> <Canonical_Smiles>
N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1N)[C@H](O)CO

> <MMDid>
13537

> <Molecular_Formula>
C18H35N3O13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.216992

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
   18.3240  -11.3020    0.0000 O   0  0
   19.3210  -11.6650    0.0000 O   0  0
   19.3210   -9.1900    0.0000 O   0  0
   17.8920   -9.1900    0.0000 O   0  0
   16.7330  -13.1980    0.0000 O   0  0
   17.8920  -10.8400    0.0000 O   0  0
   20.7500  -10.8400    0.0000 O   0  0
   16.9230   -7.1680    0.0000 O   0  0
   17.7600   -9.7520    0.0000 O   0  0
   18.2820   -6.7270    0.0000 O   0  0
   16.1350   -9.4660    0.0000 O   0  0
   18.8550  -13.4850    0.0000 O   0  0
   21.4640   -9.6030    0.0000 O   0  0
   19.9490  -12.5660    0.0000 O   0  0
   16.4630   -9.1900    0.0000 O   0  0
   16.4130   -5.5990    0.0000 O   0  0
   17.5170   -4.3730    0.0000 O   0  0
   19.1310   -4.7160    0.0000 O   0  0
   15.0740  -10.7300    0.0000 O   0  0
   15.9210  -13.0550    0.0000 O   0  0
   15.0340   -8.3650    0.0000 O   0  0
   19.3210   -6.7150    0.0000 O   0  0
   20.7500   -8.3650    0.0000 O   0  0
   16.1690  -11.6480    0.0000 N   0  0
   19.3210   -8.3650    0.0000 N   0  0
   18.6060  -12.0780    0.0000 C   0  0  2  0  0  0
   16.9820  -11.7910    0.0000 C   0  0  1  0  0  0
   17.5120  -11.1590    0.0000 C   0  0  2  0  0  0
   19.3210  -10.8400    0.0000 C   0  0  2  0  0  0
   17.2640  -12.5660    0.0000 C   0  0  2  0  0  0
   18.0760  -12.7100    0.0000 C   0  0
   18.6060  -10.4280    0.0000 C   0  0  2  0  0  0
   20.0350  -10.4280    0.0000 C   0  0  2  0  0  0
   18.6060   -9.6030    0.0000 C   0  0  1  0  0  0
   20.0350   -9.6030    0.0000 C   0  0  1  0  0  0
   17.2300  -10.3840    0.0000 C   0  0  1  0  0  0
   17.8920   -8.3650    0.0000 C   0  0  1  0  0  0
   16.4170  -10.2410    0.0000 C   0  0  1  0  0  0
   19.1370  -12.7100    0.0000 C   0  0
   17.1780   -7.9530    0.0000 C   0  0  1  0  0  0
   20.7500   -9.1900    0.0000 C   0  0
   18.6060   -7.9530    0.0000 C   0  0  2  0  0  0
   17.4750   -6.5550    0.0000 C   0  0  2  0  0  0
   16.4630   -8.3650    0.0000 C   0  0  1  0  0  0
   17.2200   -5.7700    0.0000 C   0  0  2  0  0  0
   17.7720   -5.1570    0.0000 C   0  0  1  0  0  0
   18.5790   -5.3290    0.0000 C   0  0  1  0  0  0
   18.8340   -6.1140    0.0000 C   0  0  2  0  0  0
   15.8870  -10.8730    0.0000 C   0  0
   15.6390  -12.2800    0.0000 C   0  0
   15.7490   -7.9530    0.0000 C   0  0
   18.6060   -7.1280    0.0000 C   0  0
   19.6410   -6.2850    0.0000 C   0  0
   14.8260  -12.1370    0.0000 C   0  0
   20.0350   -7.9530    0.0000 C   0  0
   20.0350   -7.1280    0.0000 C   0  0
  1 26  1  0
 28  1  1  6
 26  2  1  6
 29  2  1  6
  3 34  1  0
  3 35  1  0
 34  4  1  6
 37  4  1  1
 30  5  1  6
 32  6  1  1
 33  7  1  6
 40  8  1  1
 43  8  1  1
 36  9  1  1
 10 43  1  0
 10 48  1  0
 38 11  1  1
 12 39  1  0
 13 41  1  0
 14 39  2  0
 44 15  1  6
 45 16  1  1
 46 17  1  6
 47 18  1  6
 19 49  1  0
 20 50  2  0
 21 51  1  0
 22 52  2  0
 23 55  2  0
 27 24  1  1
 24 50  1  0
 42 25  1  6
 25 55  1  0
 26 31  1  0
 26 39  1  1
 27 28  1  0
 27 30  1  0
 28 36  1  0
 29 32  1  0
 29 33  1  0
 30 31  1  0
 32 34  1  0
 33 35  1  0
 35 41  1  6
 36 38  1  0
 37 40  1  0
 37 42  1  0
 38 49  1  0
 40 44  1  0
 42 52  1  0
 43 45  1  0
 44 51  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 53  1  6
 50 54  1  0
 55 56  1  0
M  END
> <Synonyms>
3-Sialyl Lewis

> <Source_Id>
HMDB06579

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Sialyl Lewis

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@@H](NC(=O)C)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13538

> <Molecular_Formula>
C31H52N2O23

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.296093

$$$$

  SciTegic01210910592D

 68 72  0  0  1  0            999 V2000
   19.4300   -6.3800    0.0000 O   0  0
   18.7160   -8.4420    0.0000 O   0  0
   20.8590   -6.3800    0.0000 O   0  0
   19.4300   -4.7300    0.0000 O   0  0
   17.2870   -8.4420    0.0000 O   0  0
   20.1440   -8.4420    0.0000 O   0  0
   18.0010   -6.3800    0.0000 O   0  0
   20.1440   -3.4920    0.0000 O   0  0
   20.8590   -3.9050    0.0000 O   0  0
   20.8590   -9.6800    0.0000 O   0  0
   22.2880   -4.7300    0.0000 O   0  0
   17.2870   -5.1420    0.0000 O   0  0
   17.2870  -10.9180    0.0000 O   0  0
   15.8580  -10.0920    0.0000 O   0  0
   18.0010   -3.9050    0.0000 O   0  0
   18.0010   -2.2550    0.0000 O   0  0
   19.4300   -1.4300    0.0000 O   0  0
   21.5730   -7.6180    0.0000 O   0  0
   21.6790   -7.1190    0.0000 O   0  0
   23.0020   -5.9680    0.0000 O   0  0
   23.0020   -8.4420    0.0000 O   0  0
   16.5720   -7.2050    0.0000 O   0  0
   23.0020  -10.0920    0.0000 O   0  0
   15.1430   -6.3800    0.0000 O   0  0
   15.1430   -4.7300    0.0000 O   0  0
   15.1430   -8.8550    0.0000 O   0  0
   16.8020   -8.2850    0.0000 O   0  0
   17.2870   -3.4920    0.0000 O   0  0
   19.4300   -8.8550    0.0000 O   0  0
   18.7160  -10.0920    0.0000 N   0  0
   19.4300   -7.2050    0.0000 C   0  0  1  0  0  0
   20.1440   -5.1420    0.0000 C   0  0  1  0  0  0
   18.7160   -7.6180    0.0000 C   0  0  1  0  0  0
   20.1440   -5.9680    0.0000 C   0  0  1  0  0  0
   20.8590   -4.7300    0.0000 C   0  0  2  0  0  0
   21.5730   -5.1420    0.0000 C   0  0  2  0  0  0
   20.1440   -7.6180    0.0000 C   0  0  1  0  0  0
   21.5730   -5.9680    0.0000 C   0  0  1  0  0  0
   18.0010   -8.8550    0.0000 C   0  0  1  0  0  0
   18.0010   -9.6800    0.0000 C   0  0  1  0  0  0
   18.0010   -7.2050    0.0000 C   0  0  2  0  0  0
   17.2870  -10.0920    0.0000 C   0  0  2  0  0  0
   16.5720   -9.6800    0.0000 C   0  0  1  0  0  0
   19.4300   -3.9050    0.0000 C   0  0  2  0  0  0
   16.5720   -8.8550    0.0000 C   0  0  1  0  0  0
   18.7160   -3.4920    0.0000 C   0  0  2  0  0  0
   20.8590   -8.8550    0.0000 C   0  0  2  0  0  0
   18.7160   -2.6680    0.0000 C   0  0  1  0  0  0
   19.4300   -2.2550    0.0000 C   0  0  1  0  0  0
   17.2870   -5.9680    0.0000 C   0  0  1  0  0  0
   21.5730   -8.4420    0.0000 C   0  0  2  0  0  0
   20.8590   -7.2050    0.0000 C   0  0
   20.1440   -2.6680    0.0000 C   0  0  2  0  0  0
   22.2880   -6.3800    0.0000 C   0  0
   22.2880   -8.8550    0.0000 C   0  0  1  0  0  0
   16.5720   -6.3800    0.0000 C   0  0  1  0  0  0
   22.2880   -9.6800    0.0000 C   0  0  1  0  0  0
   15.8580   -5.9680    0.0000 C   0  0  2  0  0  0
   21.5730  -10.0920    0.0000 C   0  0  2  0  0  0
   15.8580   -5.1420    0.0000 C   0  0  2  0  0  0
   16.5720   -4.7300    0.0000 C   0  0  1  0  0  0
   15.8580   -8.4420    0.0000 C   0  0
   17.2870   -7.6180    0.0000 C   0  0
   20.8590   -2.2550    0.0000 C   0  0
   21.5730  -10.9180    0.0000 C   0  0
   16.5720   -3.9050    0.0000 C   0  0
   19.4300   -9.6800    0.0000 C   0  0
   20.1440  -10.0920    0.0000 C   0  0
 31  1  1  6
 34  1  1  6
 33  2  1  6
 39  2  1  6
  3 34  1  0
  3 38  1  0
 32  4  1  6
 44  4  1  1
  5 39  1  0
  5 45  1  0
  6 37  1  0
 47  6  1  1
  7 41  1  0
 50  7  1  6
  8 44  1  0
  8 53  1  0
 35  9  1  1
 10 47  1  0
 10 59  1  0
 36 11  1  1
 12 50  1  0
 12 61  1  0
 42 13  1  1
 43 14  1  6
 46 15  1  1
 48 16  1  6
 49 17  1  6
 51 18  1  1
 19 52  1  0
 20 54  1  0
 55 21  1  6
 56 22  1  6
 57 23  1  6
 58 24  1  1
 60 25  1  1
 26 62  1  0
 27 63  2  0
 28 66  1  0
 29 67  2  0
 40 30  1  6
 30 67  1  0
 31 33  1  0
 31 37  1  0
 32 34  1  0
 32 35  1  0
 33 41  1  0
 35 36  1  0
 36 38  1  0
 37 52  1  1
 38 54  1  1
 39 40  1  0
 40 42  1  0
 41 63  1  6
 42 43  1  0
 43 45  1  0
 44 46  1  0
 45 62  1  1
 46 48  1  0
 47 51  1  0
 48 49  1  0
 49 53  1  0
 50 56  1  0
 51 55  1  0
 53 64  1  6
 55 57  1  0
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 65  1  6
 60 61  1  0
 61 66  1  1
 67 68  1  0
M  END
> <Synonyms>
Lacto-N-difucohexaose

> <Source_Id>
HMDB06580

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-difucohexaose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)C)[C@@H](O[C@H]5O[C@H](CO)[C@H]
(O)[C@H](O)[C@H]5O)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13539

> <Molecular_Formula>
C38H65NO29

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.364234

$$$$

  SciTegic01210910592D

 46 48  0  0  1  0            999 V2000
   15.6790   -7.3510    0.0000 O   0  0
   15.9610   -5.7500    0.0000 O   0  0
   17.2700   -9.2470    0.0000 O   0  0
   16.1750  -10.1650    0.0000 O   0  0
   16.9540  -12.2040    0.0000 O   0  0
   18.1050   -6.9880    0.0000 O   0  0
   15.1150   -8.9010    0.0000 O   0  0
   17.3040   -7.0640    0.0000 O   0  0
   17.3900   -4.1000    0.0000 O   0  0
   17.8000   -9.8790    0.0000 O   0  0
   18.8610  -11.1430    0.0000 O   0  0
   14.6180   -7.0640    0.0000 O   0  0
   15.2470   -4.5130    0.0000 O   0  0
   18.6470   -7.5530    0.0000 O   0  0
   14.8670   -5.6570    0.0000 O   0  0
   15.0810  -11.0840    0.0000 O   0  0
   15.2470   -2.8630    0.0000 O   0  0
   19.5340   -5.3380    0.0000 O   0  0
   19.3910  -11.7750    0.0000 O   0  0
   18.1050   -5.3380    0.0000 N   0  0
   18.2970  -12.6930    0.0000 N   0  0
   16.2090   -7.9830    0.0000 C   0  0  2  0  0  0
   15.9610   -6.5750    0.0000 C   0  0  2  0  0  0
   17.3900   -5.7500    0.0000 C   0  0  1  0  0  0
   16.6760   -5.3380    0.0000 C   0  0  2  0  0  0
   17.3900   -6.5750    0.0000 C   0  0  2  0  0  0
   16.6760   -6.9880    0.0000 C   0  0
   15.9270   -8.7580    0.0000 C   0  0  2  0  0  0
   17.0220   -7.8390    0.0000 C   0  0  2  0  0  0
   16.4580   -9.3900    0.0000 C   0  0  1  0  0  0
   17.5520   -8.4710    0.0000 C   0  0  1  0  0  0
   16.7060  -10.7970    0.0000 C   0  0  1  0  0  0
   16.6760   -4.5130    0.0000 C   0  0  1  0  0  0
   17.5180  -10.6540    0.0000 C   0  0  1  0  0  0
   16.4240  -11.5720    0.0000 C   0  0  1  0  0  0
   18.0480  -11.2860    0.0000 C   0  0  2  0  0  0
   15.1490   -6.4320    0.0000 C   0  0
   17.7660  -12.0610    0.0000 C   0  0
   15.9610   -4.1000    0.0000 C   0  0  1  0  0  0
   18.3650   -8.3280    0.0000 C   0  0
   15.6110  -11.7160    0.0000 C   0  0
   15.9610   -3.2750    0.0000 C   0  0
   18.8190   -5.7500    0.0000 C   0  0
   18.8190   -6.5750    0.0000 C   0  0
   19.1090  -12.5500    0.0000 C   0  0
   19.6390  -13.1820    0.0000 C   0  0
 22  1  1  1
 23  1  1  6
  2 23  1  0
  2 25  1  0
  3 30  1  0
  3 31  1  0
 30  4  1  1
 32  4  1  1
  5 35  1  0
  5 38  1  0
 26  6  1  1
 28  7  1  6
 29  8  1  1
 33  9  1  1
 34 10  1  6
 36 11  1  1
 12 37  1  0
 39 13  1  6
 14 40  1  0
 15 37  2  0
 16 41  1  0
 17 42  1  0
 18 43  2  0
 19 45  2  0
 24 20  1  6
 20 43  1  0
 21 38  1  0
 21 45  1  0
 22 28  1  0
 22 29  1  0
 23 27  1  0
 23 37  1  1
 24 25  1  0
 24 26  1  0
 25 33  1  1
 26 27  1  0
 28 30  1  0
 29 31  1  0
 31 40  1  1
 32 34  1  0
 32 35  1  0
 33 39  1  0
 34 36  1  0
 35 41  1  6
 36 38  1  0
 39 42  1  0
 43 44  1  0
 45 46  1  0
M  END
> <Synonyms>
3-Sialyl-N-acetyllactosamine

> <Source_Id>
HMDB06581

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Sialyl-N-acetyllactosamine

> <Canonical_Smiles>
CC(=O)NC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
13540

> <Molecular_Formula>
C25H42N2O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.238183

$$$$

  SciTegic01210910592D

 36 37  0  0  1  0            999 V2000
   14.9530   -7.2440    0.0000 C   0  0  2  0  0  0
   15.6680   -6.8320    0.0000 O   0  0
   14.9530   -8.0690    0.0000 C   0  0  2  0  0  0
   16.3820   -7.2440    0.0000 C   0  0  2  0  0  0
   15.6680   -8.4820    0.0000 C   0  0  1  0  0  0
   16.3820   -8.0690    0.0000 C   0  0  2  0  0  0
   15.6680   -9.3070    0.0000 O   0  0
   17.0970   -8.4820    0.0000 O   0  0
   17.0970   -6.8320    0.0000 C   0  0
   14.2390   -8.4820    0.0000 O   0  0
   14.2390   -6.8320    0.0000 O   0  0
   14.2390   -6.0070    0.0000 C   0  0  1  0  0  0
   13.5240   -5.5940    0.0000 C   0  0  2  0  0  0
   14.9530   -5.5940    0.0000 C   0  0  2  0  0  0
   14.9530   -4.7690    0.0000 O   0  0
   15.6680   -6.0070    0.0000 C   0  0
   16.3820   -5.5940    0.0000 O   0  0
   13.5240   -4.7690    0.0000 O   0  0
   12.8100   -6.0070    0.0000 C   0  0  2  0  0  0
   12.8100   -6.8320    0.0000 C   0  0
   12.0950   -5.5940    0.0000 N   0  0
   12.8100   -4.3570    0.0000 C   0  0  1  0  0  0
   12.8100   -3.5320    0.0000 C   0  0  1  0  0  0
   12.0950   -4.7690    0.0000 O   0  0
   11.3810   -4.3570    0.0000 C   0  0  2  0  0  0
   10.6660   -4.7690    0.0000 C   0  0
   11.3810   -3.5320    0.0000 C   0  0  1  0  0  0
   12.0950   -3.1190    0.0000 C   0  0  2  0  0  0
   13.5240   -3.1190    0.0000 O   0  0
   12.0950   -2.2940    0.0000 O   0  0
   10.6660   -3.1190    0.0000 O   0  0
    9.9520   -4.3570    0.0000 O   0  0
   11.3810   -6.0070    0.0000 C   0  0
   11.3810   -6.8320    0.0000 O   0  0
   10.6660   -5.5940    0.0000 C   0  0
   12.0950   -7.2440    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1 11  1  6
  2  4  1  0
  3  5  1  0
  3 10  1  6
  4  6  1  0
  4  9  1  1
  5  6  1  0
  5  7  1  1
  6  8  1  1
 12 11  1  1
 12 13  1  0
 12 14  1  0
 13 18  1  1
 13 19  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 22 18  1  6
 19 20  1  0
 19 21  1  6
 20 36  2  0
 21 33  1  0
 22 23  1  0
 22 24  1  0
 23 28  1  0
 23 29  1  1
 24 25  1  0
 25 26  1  6
 25 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 30  1  6
 33 34  2  0
 33 35  1  0
M  END
> <Synonyms>
Lewis a trisaccharide

> <Source_Id>
HMDB06582

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lewis a trisaccharide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](NC(=O)C)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13541

> <Molecular_Formula>
C20H35NO15

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.200674

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   17.1090   -5.4510    0.0000 O   0  0
   15.7500   -5.8930    0.0000 O   0  0
   15.2400   -4.3240    0.0000 O   0  0
   16.3440   -3.0980    0.0000 O   0  0
   17.9580   -3.4400    0.0000 O   0  0
   16.7190   -7.9150    0.0000 O   0  0
   15.2900   -7.9150    0.0000 O   0  0
   19.0200   -4.3970    0.0000 O   0  0
   13.8610   -7.0900    0.0000 O   0  0
   18.1480   -5.4400    0.0000 O   0  0
   19.5770   -7.0900    0.0000 O   0  0
   18.1480   -7.0900    0.0000 N   0  0
   16.0470   -4.4950    0.0000 C   0  0  2  0  0  0
   16.5990   -3.8820    0.0000 C   0  0  2  0  0  0
   16.3020   -5.2800    0.0000 C   0  0  1  0  0  0
   17.4060   -4.0540    0.0000 C   0  0  2  0  0  0
   17.6610   -4.8380    0.0000 C   0  0  1  0  0  0
   16.0050   -6.6780    0.0000 C   0  0  1  0  0  0
   16.7190   -7.0900    0.0000 C   0  0  1  0  0  0
   15.2900   -7.0900    0.0000 C   0  0  1  0  0  0
   18.4680   -5.0100    0.0000 C   0  0
   17.4340   -6.6780    0.0000 C   0  0  2  0  0  0
   14.5760   -6.6780    0.0000 C   0  0
   17.4340   -5.8520    0.0000 C   0  0
   18.8620   -6.6780    0.0000 C   0  0
   18.8620   -5.8520    0.0000 C   0  0
  1 15  1  0
  1 17  1  0
 15  2  1  1
 18  2  1  1
 13  3  1  6
 14  4  1  1
 16  5  1  1
 19  6  1  1
 20  7  1  6
  8 21  1  0
  9 23  1  0
 10 24  2  0
 11 25  2  0
 22 12  1  6
 12 25  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 21  1  1
 18 19  1  0
 18 20  1  0
 19 22  1  0
 20 23  1  0
 22 24  1  0
 25 26  1  0
M  END
> <Synonyms>
Poly-N-acetyllactosamine

> <Source_Id>
HMDB06583

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Poly-N-acetyllactosamine

> <Canonical_Smiles>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <MMDid>
13542

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 46 48  0  0  1  0            999 V2000
   16.0720   -9.4480    0.0000 O   0  0
   15.1960   -7.1400    0.0000 O   0  0
   14.9290   -5.7120    0.0000 O   0  0
   16.2270   -8.4050    0.0000 O   0  0
   17.1030   -6.0780    0.0000 O   0  0
   18.2550  -10.6550    0.0000 O   0  0
   13.6350   -8.7610    0.0000 O   0  0
   13.3150   -6.0000    0.0000 O   0  0
   12.7310   -7.5140    0.0000 O   0  0
   15.3840   -4.2780    0.0000 O   0  0
   14.6120  -10.0850    0.0000 O   0  0
   18.2240   -5.2330    0.0000 O   0  0
   14.9360  -12.0200    0.0000 O   0  0
   18.1090   -7.9330    0.0000 O   0  0
   17.3320   -7.1270    0.0000 O   0  0
   18.3950   -8.8180    0.0000 O   0  0
   13.1160  -11.9610    0.0000 O   0  0
   16.2080  -12.9280    0.0000 O   0  0
   16.0560   -2.5600    0.0000 O   0  0
   16.8410  -11.5290    0.0000 N   0  0
   16.9320   -3.8220    0.0000 N   0  0
   16.7860  -10.6850    0.0000 C   0  0  1  0  0  0
   16.0720  -10.2730    0.0000 C   0  0  2  0  0  0
   16.7860   -9.0350    0.0000 C   0  0  1  0  0  0
   17.5010  -10.2730    0.0000 C   0  0  2  0  0  0
   17.5010   -9.4480    0.0000 C   0  0
   14.9130   -7.9150    0.0000 C   0  0  1  0  0  0
   15.7600   -5.5890    0.0000 C   0  0  1  0  0  0
   14.6650   -6.5080    0.0000 C   0  0  1  0  0  0
   14.1010   -8.0580    0.0000 C   0  0  1  0  0  0
   13.8530   -6.6510    0.0000 C   0  0  1  0  0  0
   13.5710   -7.4260    0.0000 C   0  0  1  0  0  0
   16.0420   -4.8140    0.0000 C   0  0  1  0  0  0
   15.2570  -10.6270    0.0000 C   0  0  1  0  0  0
   16.2900   -6.2210    0.0000 C   0  0  1  0  0  0
   16.8540   -4.6700    0.0000 C   0  0  2  0  0  0
   15.4090   -8.5570    0.0000 C   0  0
   17.3850   -5.3020    0.0000 C   0  0
   14.6490  -11.2480    0.0000 C   0  0  1  0  0  0
   17.5680   -8.5860    0.0000 C   0  0
   16.5180   -7.0250    0.0000 C   0  0
   13.8220  -11.4920    0.0000 C   0  0
   16.8420  -12.3740    0.0000 C   0  0
   16.7760   -2.9900    0.0000 C   0  0
   17.4050  -12.9830    0.0000 C   0  0
   17.2980   -2.3390    0.0000 C   0  0
 23  1  1  6
  1 24  1  0
  2 27  1  0
  2 29  1  0
 28  3  1  1
 29  3  1  6
 24  4  1  1
  4 37  1  0
  5 35  1  0
  5 38  1  0
 25  6  1  6
 30  7  1  6
 31  8  1  1
 32  9  1  6
 33 10  1  6
 34 11  1  1
 12 38  1  0
 39 13  1  6
 14 40  1  0
 15 41  1  0
 16 40  2  0
 17 42  1  0
 18 43  2  0
 19 44  2  0
 22 20  1  1
 20 43  1  0
 36 21  1  1
 21 44  1  0
 22 23  1  0
 22 25  1  0
 23 34  1  0
 24 26  1  0
 24 40  1  6
 25 26  1  0
 27 30  1  0
 27 37  1  6
 28 33  1  0
 28 35  1  0
 29 31  1  0
 30 32  1  0
 31 32  1  0
 33 36  1  0
 34 39  1  0
 35 41  1  6
 36 38  1  0
 39 42  1  0
 43 45  1  0
 44 46  1  0
M  END
> <Synonyms>
6-Sialyl-N-acetyllactosamine

> <Source_Id>
HMDB06584

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-Sialyl-N-acetyllactosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

> <MMDid>
13543

> <Molecular_Formula>
C25H42N2O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.238183

$$$$

  SciTegic01210910592D

 43 45  0  0  1  0            999 V2000
   17.5560   -2.7120    0.0000 O   0  0
   16.1270   -4.3620    0.0000 O   0  0
   17.5560   -4.3620    0.0000 O   0  0
   16.8410   -1.4740    0.0000 O   0  0
   18.2700   -6.4240    0.0000 O   0  0
   16.8410   -6.4240    0.0000 O   0  0
   16.1270   -1.8870    0.0000 O   0  0
   14.6980   -2.7120    0.0000 O   0  0
   18.9850   -1.8870    0.0000 O   0  0
   18.9850   -0.2370    0.0000 O   0  0
   17.5560    0.5880    0.0000 O   0  0
   18.2700   -8.0740    0.0000 O   0  0
   16.8410   -8.8990    0.0000 O   0  0
   15.4120   -8.0740    0.0000 O   0  0
   18.9850   -4.3620    0.0000 O   0  0
   13.9830   -3.9490    0.0000 O   0  0
   19.6990   -6.4240    0.0000 O   0  0
   16.1270   -5.1870    0.0000 O   0  0
   21.1280   -5.5990    0.0000 O   0  0
   16.8410   -3.1240    0.0000 C   0  0  2  0  0  0
   16.1270   -2.7120    0.0000 C   0  0  2  0  0  0
   16.8410   -3.9490    0.0000 C   0  0  2  0  0  0
   15.4120   -3.1240    0.0000 C   0  0  2  0  0  0
   15.4120   -3.9490    0.0000 C   0  0  1  0  0  0
   17.5560   -1.8870    0.0000 C   0  0  2  0  0  0
   18.2700   -1.4740    0.0000 C   0  0  2  0  0  0
   18.2700   -0.6490    0.0000 C   0  0  1  0  0  0
   17.5560   -0.2370    0.0000 C   0  0  1  0  0  0
   18.2700   -5.5990    0.0000 C   0  0  2  0  0  0
   16.8410   -0.6490    0.0000 C   0  0  2  0  0  0
   17.5560   -5.1870    0.0000 C   0  0  2  0  0  0
   17.5560   -6.8370    0.0000 C   0  0  2  0  0  0
   17.5560   -7.6620    0.0000 C   0  0  2  0  0  0
   16.8410   -8.0740    0.0000 C   0  0  1  0  0  0
   16.1270   -7.6620    0.0000 C   0  0  1  0  0  0
   16.1270   -6.8370    0.0000 C   0  0  2  0  0  0
   18.9850   -5.1870    0.0000 C   0  0  1  0  0  0
   14.6980   -4.3620    0.0000 C   0  0
   16.1270   -0.2370    0.0000 C   0  0
   19.6990   -5.5990    0.0000 C   0  0  1  0  0  0
   16.8410   -5.5990    0.0000 C   0  0
   15.4120   -6.4240    0.0000 C   0  0
   20.4140   -5.1870    0.0000 C   0  0
 20  1  1  1
 25  1  1  6
  2 22  1  0
  2 24  1  0
 22  3  1  1
  3 31  1  0
  4 25  1  0
  4 30  1  0
 29  5  1  6
 32  5  1  1
  6 32  1  0
  6 36  1  0
 21  7  1  6
 23  8  1  6
 26  9  1  6
 27 10  1  1
 28 11  1  1
 33 12  1  1
 34 13  1  6
 35 14  1  6
 37 15  1  6
 16 38  1  0
 40 17  1  1
 18 41  2  0
 19 43  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 38  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 29 31  1  0
 29 37  1  0
 30 39  1  1
 31 41  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 42  1  6
 37 40  1  0
 40 43  1  0
M  END
> <Synonyms>
Lactodifucotetraose

> <Source_Id>
HMDB06587

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactodifucotetraose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13544

> <Molecular_Formula>
C24H42O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.232035

$$$$

  SciTegic01210910592D

 66 68  0  0  1  0            999 V2000
   19.3020  -14.1250    0.0000 O   0  0
   19.1110  -13.0960    0.0000 O   0  0
   19.4180  -10.6030    0.0000 O   0  0
   13.7430   -8.7310    0.0000 O   0  0
   17.9940  -10.3960    0.0000 O   0  0
   21.7650  -14.3790    0.0000 O   0  0
   17.7840  -12.1610    0.0000 O   0  0
   20.8750  -11.8930    0.0000 O   0  0
   15.2860   -9.4060    0.0000 O   0  0
   18.9520  -16.4280    0.0000 O   0  0
   15.5820   -6.9780    0.0000 O   0  0
   18.0820  -14.6720    0.0000 O   0  0
   21.6520  -13.0730    0.0000 O   0  0
   12.1640   -7.2800    0.0000 O   0  0
   20.1240  -12.6530    0.0000 O   0  0
   21.8570  -10.9150    0.0000 O   0  0
   17.2880   -8.2140    0.0000 O   0  0
   16.4220  -10.5260    0.0000 O   0  0
   11.0040   -8.1130    0.0000 O   0  0
   16.5780  -15.3970    0.0000 O   0  0
   14.4560  -10.6290    0.0000 O   0  0
   13.5220  -10.2810    0.0000 O   0  0
   21.6040  -17.2460    0.0000 O   0  0
   11.5200  -10.0790    0.0000 O   0  0
   12.2660   -5.7690    0.0000 O   0  0
   19.3710   -7.4140    0.0000 O   0  0
   20.8080   -8.3440    0.0000 O   0  0
   20.7280  -15.9090    0.0000 N   0  0
   13.6440   -6.5600    0.0000 N   0  0
   19.6680   -9.1400    0.0000 N   0  0
   19.8840  -13.5400    0.0000 C   0  0  2  0  0  0
   20.3140  -15.1330    0.0000 C   0  0  1  0  0  0
   19.5170  -14.9210    0.0000 C   0  0  2  0  0  0
   20.8960  -14.5490    0.0000 C   0  0  2  0  0  0
   19.2780  -12.2470    0.0000 C   0  0  2  0  0  0
   20.6810  -13.7520    0.0000 C   0  0
   18.6010  -11.7750    0.0000 C   0  0  2  0  0  0
   20.0250  -11.8960    0.0000 C   0  0  2  0  0  0
   18.8830  -15.5480    0.0000 C   0  0  1  0  0  0
   18.6710  -10.9530    0.0000 C   0  0  1  0  0  0
   20.0950  -11.0740    0.0000 C   0  0  1  0  0  0
   14.1100   -7.3500    0.0000 C   0  0  1  0  0  0
   13.5280   -7.9350    0.0000 C   0  0  2  0  0  0
   14.9080   -7.5620    0.0000 C   0  0  2  0  0  0
   14.5410   -8.9430    0.0000 C   0  0  2  0  0  0
   15.1230   -8.3590    0.0000 C   0  0
   18.0200  -15.4950    0.0000 C   0  0  1  0  0  0
   20.7800  -13.1430    0.0000 C   0  0
   12.6430   -8.0010    0.0000 C   0  0  1  0  0  0
   18.0770   -9.5350    0.0000 C   0  0  1  0  0  0
   20.9650  -10.9060    0.0000 C   0  0
   17.3660   -9.0700    0.0000 C   0  0  2  0  0  0
   16.7590   -9.7080    0.0000 C   0  0  1  0  0  0
   11.8500   -8.4080    0.0000 C   0  0  1  0  0  0
   18.7840   -9.0380    0.0000 C   0  0  2  0  0  0
   16.1090   -9.1660    0.0000 C   0  0
   17.2600  -15.8610    0.0000 C   0  0
   21.4650  -16.3850    0.0000 C   0  0
   14.2460   -9.8220    0.0000 C   0  0
   11.8820   -9.2850    0.0000 C   0  0
   13.1390   -5.8520    0.0000 C   0  0
   22.2650  -16.0400    0.0000 C   0  0
   18.9800   -8.1840    0.0000 C   0  0
   13.1180   -4.9740    0.0000 C   0  0
   20.5360   -9.1660    0.0000 C   0  0
   21.3790   -9.3580    0.0000 C   0  0
  1 31  1  0
 33  1  1  6
 31  2  1  6
 35  2  1  6
  3 40  1  0
  3 41  1  0
  4 43  1  0
  4 45  1  0
 40  5  1  6
 50  5  1  1
 34  6  1  6
 37  7  1  1
 38  8  1  6
 45  9  1  1
  9 56  1  0
 39 10  1  6
 44 11  1  1
 47 12  1  1
 13 48  1  0
 49 14  1  1
 15 48  2  0
 16 51  1  0
 52 17  1  6
 53 18  1  6
 54 19  1  1
 20 57  1  0
 21 59  1  0
 22 59  2  0
 23 58  2  0
 24 60  1  0
 25 61  2  0
 26 63  2  0
 27 65  2  0
 32 28  1  1
 28 58  1  0
 42 29  1  6
 29 61  1  0
 55 30  1  6
 30 65  1  0
 31 36  1  0
 31 48  1  1
 32 33  1  0
 32 34  1  0
 33 39  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  0
 37 40  1  0
 38 41  1  0
 39 47  1  0
 41 51  1  6
 42 43  1  0
 42 44  1  0
 43 49  1  1
 44 46  1  0
 45 46  1  0
 45 59  1  6
 47 57  1  0
 49 54  1  0
 50 52  1  0
 50 55  1  0
 52 53  1  0
 53 56  1  0
 54 60  1  0
 55 63  1  0
 58 62  1  0
 61 64  1  0
 65 66  1  0
M  END
> <Synonyms>
Disialosyl galactosyl globoside

> <Source_Id>
HMDB06588

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Disialosyl galactosyl globoside

> <Canonical_Smiles>
CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O2)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]1O)[C@@H](O)[C@H](O)CO[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O
)[C@H](O)CO)C(=O)O

> <MMDid>
13545

> <Molecular_Formula>
C36H59N3O27

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
965.333602

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   14.5480  -17.1020    0.0000 C   0  0  2  0  0  0
   14.9530  -16.3830    0.0000 C   0  0  2  0  0  0
   15.7780  -16.3740    0.0000 C   0  0
   16.1980  -17.0840    0.0000 C   0  0  2  0  0  0
   15.7940  -17.8030    0.0000 O   0  0
   14.9690  -17.8120    0.0000 C   0  0
   16.9260  -16.8090    0.0000 O   0  0
   17.6830  -17.3440    0.0000 C   0  0  2  0  0  0
   18.3510  -16.7220    0.0000 C   0  0  2  0  0  0
   19.0560  -17.1510    0.0000 C   0  0  1  0  0  0
   19.0360  -17.9760    0.0000 O   0  0
   18.3120  -18.3720    0.0000 C   0  0  1  0  0  0
   17.6070  -17.9420    0.0000 C   0  0  2  0  0  0
   19.7750  -16.7510    0.0000 O   0  0
   20.4840  -17.1790    0.0000 C   0  0
   20.4680  -18.0040    0.0000 C   0  0  1  0  0  0
   21.1750  -18.4300    0.0000 C   0  0  2  0  0  0
   21.8970  -18.0310    0.0000 O   0  0
   21.9130  -17.2060    0.0000 C   0  0  2  0  0  0
   21.2060  -16.7800    0.0000 C   0  0  2  0  0  0
   22.7380  -17.0670    0.0000 O   0  0
   22.9930  -16.2700    0.0000 C   0  0
   23.8030  -16.1140    0.0000 C   0  0  2  0  0  0
   24.0730  -15.3350    0.0000 C   0  0  2  0  0  0
   23.5330  -14.7110    0.0000 O   0  0
   22.7230  -14.8670    0.0000 C   0  0  2  0  0  0
   22.4530  -15.6470    0.0000 C   0  0  2  0  0  0
   22.5940  -13.9860    0.0000 O   0  0
   22.6400  -13.1010    0.0000 C   0  0  2  0  0  0
   21.9330  -12.5760    0.0000 C   0  0  1  0  0  0
   23.4250  -12.7280    0.0000 C   0  0  1  0  0  0
   21.0780  -12.5300    0.0000 C   0  0
   21.9770  -11.7300    0.0000 O   0  0
   20.2820  -12.2720    0.0000 O   0  0
   24.2940  -12.8710    0.0000 C   0  0  2  0  0  0
   23.6650  -11.9060    0.0000 O   0  0
   25.0880  -12.5760    0.0000 C   0  0
   24.6630  -13.6190    0.0000 O   0  0
   25.8990  -12.7850    0.0000 O   0  0
   14.9280  -18.6980    0.0000 C   0  0  1  0  0  0
   14.1080  -18.7780    0.0000 C   0  0  1  0  0  0
   15.1220  -19.5160    0.0000 O   0  0
   13.6110  -19.4550    0.0000 C   0  0
   13.7770  -18.0230    0.0000 O   0  0
   12.7910  -19.3650    0.0000 O   0  0
   13.6700  -17.0070    0.0000 N   0  0
   14.5340  -15.6170    0.0000 O   0  0
   16.9890  -17.4830    0.0000 C   0  0
   18.3790  -15.8430    0.0000 O   0  0
   16.7230  -18.3000    0.0000 O   0  0
   18.3100  -19.2570    0.0000 C   0  0
   17.5980  -19.7500    0.0000 O   0  0
   20.7310  -16.0210    0.0000 N   0  0
   19.9860  -18.7330    0.0000 O   0  0
   21.3610  -19.2900    0.0000 C   0  0
   21.7210  -20.0750    0.0000 O   0  0
   24.3540  -16.7940    0.0000 O   0  0
   21.7650  -15.1260    0.0000 O   0  0
   24.9460  -15.4140    0.0000 C   0  0
   25.8000  -15.5600    0.0000 O   0  0
   12.8800  -18.4790    0.0000 C   0  0
   13.1150  -17.6610    0.0000 C   0  0
   12.2450  -17.7550    0.0000 O   0  0
   17.2590  -18.3920    0.0000 O   0  0
   17.4570  -16.6020    0.0000 O   0  0
   20.7320  -14.6660    0.0000 C   0  0
   20.1860  -15.3280    0.0000 C   0  0
   19.6570  -14.6290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 46  1  6
  2  3  1  0
  2 47  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  1
  4 48  1  6
  5  6  1  0
  6 40  1  0
  8  7  1  6
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 49  1  1
 10 11  1  0
 10 14  1  6
 11 12  1  0
 12 13  1  0
 12 51  1  6
 13 50  1  6
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 54  1  1
 17 18  1  0
 17 55  1  6
 18 19  1  0
 19 20  1  0
 19 21  1  6
 20 53  1  1
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 57  1  6
 24 25  1  0
 24 59  1  6
 25 26  1  0
 26 27  1  0
 26 28  1  6
 27 58  1  1
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  1
 31 35  1  0
 31 36  1  6
 32 34  1  0
 35 37  1  0
 35 38  1  6
 37 39  2  0
 40 41  1  0
 40 42  1  6
 41 43  1  0
 41 44  1  1
 43 45  1  0
 46 62  1  0
 48 64  2  0
 48 65  1  0
 51 52  1  0
 53 67  1  0
 55 56  1  0
 59 60  1  0
 61 62  1  0
 62 63  2  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
Sialyllacto-N-tetraose a

> <Source_Id>
HMDB06589

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyllacto-N-tetraose a

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC3[C@H](O)[C@@H](CO)O[C@@H](OC4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]4O)[C@@H]3NC(=O)C)[C@@H]2O)(OC1[
C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
13546

> <Molecular_Formula>
C37H62N2O29

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.343833

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   18.3630  -10.6470    0.0000 O   0  0
   17.6490   -9.4090    0.0000 O   0  0
   20.5060   -9.4090    0.0000 O   0  0
   19.0780   -8.5840    0.0000 O   0  0
   20.5060  -11.0590    0.0000 O   0  0
   16.9340   -7.3470    0.0000 O   0  0
   16.2200   -9.4090    0.0000 O   0  0
   15.5050   -7.3470    0.0000 O   0  0
   14.0760   -8.1720    0.0000 O   0  0
   18.3630   -7.3470    0.0000 O   0  0
   19.7920   -9.8220    0.0000 C   0  0  1  0  0  0
   19.0780   -9.4090    0.0000 C   0  0  1  0  0  0
   19.7920  -10.6470    0.0000 C   0  0  1  0  0  0
   18.3630   -9.8220    0.0000 C   0  0  1  0  0  0
   19.0780  -11.0590    0.0000 C   0  0  2  0  0  0
   17.6490   -8.5840    0.0000 C   0  0  2  0  0  0
   16.9340   -8.1720    0.0000 C   0  0  2  0  0  0
   19.0780  -11.8840    0.0000 C   0  0
   16.2200   -8.5840    0.0000 C   0  0  2  0  0  0
   15.5050   -8.1720    0.0000 C   0  0  1  0  0  0
   18.3630   -8.1720    0.0000 C   0  0
   14.7910   -8.5840    0.0000 C   0  0
  1 14  1  0
  1 15  1  0
 14  2  1  1
  2 16  1  0
 11  3  1  6
 12  4  1  1
 13  5  1  6
 17  6  1  6
 19  7  1  1
 20  8  1  1
  9 22  1  0
 10 21  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 15 18  1  6
 16 17  1  0
 16 21  1  6
 17 19  1  0
 19 20  1  0
 20 22  1  0
M  END
> <Synonyms>
2-O-a-L-Fucopyranosyl-galactose

> <Source_Id>
HMDB06590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-O-a-L-Fucopyranosyl-galactose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13547

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   18.2440   -5.6930    0.0000 O   0  0
   16.8160   -5.6930    0.0000 O   0  0
   16.8160   -4.0430    0.0000 O   0  0
   18.2440   -3.2180    0.0000 O   0  0
   19.6740   -4.0430    0.0000 O   0  0
   16.1010   -7.7560    0.0000 O   0  0
   17.5300   -7.7560    0.0000 O   0  0
   20.3880   -5.2810    0.0000 O   0  0
   18.9590   -6.9310    0.0000 O   0  0
   13.9580   -6.5180    0.0000 O   0  0
   15.3870   -5.6930    0.0000 N   0  0
   18.2440   -4.0430    0.0000 C   0  0  2  0  0  0
   17.5300   -4.4560    0.0000 C   0  0  2  0  0  0
   18.9590   -4.4560    0.0000 C   0  0  2  0  0  0
   17.5300   -5.2810    0.0000 C   0  0  1  0  0  0
   18.9590   -5.2810    0.0000 C   0  0  1  0  0  0
   16.8160   -6.5180    0.0000 C   0  0  1  0  0  0
   16.1010   -6.9310    0.0000 C   0  0  1  0  0  0
   17.5300   -6.9310    0.0000 C   0  0  1  0  0  0
   19.6740   -5.6930    0.0000 C   0  0
   15.3870   -6.5180    0.0000 C   0  0  2  0  0  0
   18.2440   -6.5180    0.0000 C   0  0
   14.6720   -6.9310    0.0000 C   0  0
  1 15  1  0
  1 16  1  0
 15  2  1  1
 17  2  1  6
 13  3  1  6
 12  4  1  1
 14  5  1  1
 18  6  1  6
 19  7  1  1
  8 20  1  0
  9 22  1  0
 10 23  2  0
 21 11  1  6
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 16 20  1  1
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
M  END
> <Synonyms>
Lactosamine

> <Source_Id>
HMDB06591

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lactosamine

> <Canonical_Smiles>
N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <MMDid>
13548

> <Molecular_Formula>
C12H23NO10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.132199

$$$$

  SciTegic01210910592D

 37 38  0  0  1  0            999 V2000
   13.4360   -8.9550    0.0000 C   0  0  1  0  0  0
   14.8640   -9.7800    0.0000 C   0  0  1  0  0  0
   14.8640   -8.9550    0.0000 C   0  0  1  0  0  0
   14.1500  -10.1930    0.0000 C   0  0  2  0  0  0
   14.1500   -8.5430    0.0000 O   0  0
   13.4360   -9.7800    0.0000 C   0  0  1  0  0  0
   12.7210  -10.1930    0.0000 O   0  0
   14.8640  -11.4300    0.0000 C   0  0  2  0  0  0
   17.0080  -11.0180    0.0000 C   0  0
   17.0080  -12.6680    0.0000 O   0  0
   15.5790  -13.4930    0.0000 O   0  0
   14.1500  -13.4930    0.0000 C   0  0
   15.5790  -11.0180    0.0000 O   0  0
   16.2930  -11.4300    0.0000 C   0  0  1  0  0  0
   16.2930  -12.2550    0.0000 C   0  0  2  0  0  0
   15.5790  -12.6680    0.0000 C   0  0  1  0  0  0
   14.8640  -12.2550    0.0000 C   0  0  1  0  0  0
   14.1500  -12.6680    0.0000 N   0  0
   14.1500  -11.0180    0.0000 O   0  0
   17.7220  -11.4300    0.0000 O   0  0
   14.8640  -13.9050    0.0000 O   0  0
   13.4360  -13.9050    0.0000 C   0  0
   15.5790  -10.1930    0.0000 O   0  0
   15.5790   -8.5430    0.0000 O   0  0
   15.5790   -7.7180    0.0000 C   0  0  2  0  0  0
   14.8640   -7.3050    0.0000 C   0  0  2  0  0  0
   14.8640   -6.4800    0.0000 O   0  0
   14.1500   -7.7180    0.0000 C   0  0
   13.4360   -7.3050    0.0000 O   0  0
   16.2930   -7.3050    0.0000 C   0  0  2  0  0  0
   16.2930   -6.4800    0.0000 O   0  0
   17.0080   -7.7180    0.0000 C   0  0  2  0  0  0
   17.7220   -7.3050    0.0000 C   0  0
   17.0080   -8.5430    0.0000 O   0  0
   18.4370   -7.7180    0.0000 O   0  0
   12.7210   -8.5430    0.0000 C   0  0
   12.0070   -8.9550    0.0000 O   0  0
  1  5  1  0
  1  6  1  0
  1 36  1  1
  2  3  1  0
  2  4  1  0
  2 23  1  6
  3  5  1  0
  3 24  1  1
  4  6  1  0
  4 19  1  1
  6  7  1  1
  8 13  1  0
  8 17  1  0
  8 19  1  6
 14  9  1  6
  9 20  1  0
 15 10  1  1
 16 11  1  6
 12 18  1  0
 12 21  2  0
 12 22  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 25 24  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 32 34  1  6
 33 35  2  0
 36 37  1  0
M  END
> <Synonyms>
Lacto-N-triaose

> <Source_Id>
HMDB06592

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-triaose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O

> <MMDid>
13549

> <Molecular_Formula>
C20H35NO16

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.195589

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
    0.8750   -4.9650    0.0000 C   0  0  2  0  0  0
    0.4380   -4.2660    0.0000 O   0  0
    0.8250   -3.5370    0.0000 C   0  0  1  0  0  0
    1.6500   -3.5080    0.0000 C   0  0
    2.0870   -4.2080    0.0000 C   0  0  1  0  0  0
    1.7000   -4.9360    0.0000 C   0  0  1  0  0  0
    0.1110   -3.1250    0.0000 O   0  0
   -0.6040   -3.5370    0.0000 C   0  0
   -1.3180   -3.1250    0.0000 C   0  0
   -2.0330   -3.5370    0.0000 C   0  0  1  0  0  0
   -2.7470   -3.1250    0.0000 C   0  0  1  0  0  0
   -2.7470   -2.3000    0.0000 C   0  0  2  0  0  0
   -2.0330   -1.8870    0.0000 C   0  0  1  0  0  0
   -1.3180   -2.3000    0.0000 O   0  0
   -2.0330   -1.0620    0.0000 O   0  0
   -1.3180   -0.6500    0.0000 C   0  0  2  0  0  0
   -1.3180    0.1750    0.0000 C   0  0  2  0  0  0
   -0.6040    0.5880    0.0000 O   0  0
    0.1110    0.1750    0.0000 C   0  0  2  0  0  0
    0.1110   -0.6500    0.0000 C   0  0  1  0  0  0
   -0.6040   -1.0620    0.0000 C   0  0  1  0  0  0
    0.8250    0.5880    0.0000 O   0  0
    0.8250    1.4130    0.0000 C   0  0  2  0  0  0
    0.1110    1.8250    0.0000 C   0  0  2  0  0  0
    0.1110    2.6500    0.0000 C   0  0  1  0  0  0
    0.8250    3.0630    0.0000 O   0  0
    1.5400    2.6500    0.0000 C   0  0  1  0  0  0
    1.5400    1.8250    0.0000 C   0  0  2  0  0  0
    2.2540    3.0630    0.0000 C   0  0
    2.2540    1.4130    0.0000 O   0  0
   -0.6040    3.0630    0.0000 O   0  0
    2.9120   -4.1790    0.0000 O   0  0
    0.4880   -5.6940    0.0000 C   0  0  1  0  0  0
    0.9250   -6.3930    0.0000 C   0  0  1  0  0  0
    1.7500   -6.3640    0.0000 C   0  0
    2.1870   -7.0640    0.0000 O   0  0
   -0.3370   -5.7220    0.0000 O   0  0
   -2.0330   -4.3620    0.0000 O   0  0
   -3.4620   -3.5370    0.0000 O   0  0
   -3.4620   -1.8870    0.0000 O   0  0
   -2.0330    0.5880    0.0000 C   0  0
   -2.0330    1.4130    0.0000 O   0  0
   -0.6040    1.4130    0.0000 O   0  0
   -0.6040    3.8880    0.0000 C   0  0  2  0  0  0
   -1.3180    4.3000    0.0000 C   0  0  2  0  0  0
    0.1110    4.3000    0.0000 C   0  0  1  0  0  0
    0.8250    3.8880    0.0000 C   0  0  1  0  0  0
   -1.3180    5.1250    0.0000 O   0  0
   -2.0330    3.8880    0.0000 C   0  0
   -2.7470    4.3000    0.0000 O   0  0
    1.5400    4.3000    0.0000 O   0  0
    0.1110    5.1250    0.0000 O   0  0
   -0.6040   -1.8870    0.0000 O   0  0
    0.5380   -7.1220    0.0000 O   0  0
    2.9690    2.6500    0.0000 O   0  0
    1.3100    3.2200    0.0000 C   0  0
    1.7950    2.5530    0.0000 O   0  0
    2.1370   -5.6360    0.0000 N   0  0
    3.3990   -6.3070    0.0000 O   0  0
    2.5740   -6.3360    0.0000 C   0  0
    2.1870   -7.0640    0.0000 C   0  0
    0.8250   -1.0620    0.0000 N   0  0
    2.2540   -1.0620    0.0000 O   0  0
    1.5400   -1.4750    0.0000 C   0  0
    1.5400   -2.3000    0.0000 C   0  0
    0.7680   -2.7140    0.0000 C   0  0
    0.0260   -2.3520    0.0000 O   0  0
    1.4520   -2.2530    0.0000 O   0  0
  1  2  1  6
  1  6  1  0
  1 33  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  6
  3 66  1  1
  4  5  1  0
  5  6  1  0
  5 32  1  6
  6 58  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 38  1  6
 11 12  1  0
 11 39  1  6
 12 13  1  0
 12 40  1  1
 13 14  1  0
 13 15  1  6
 16 15  1  6
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 41  1  1
 18 19  1  0
 19 20  1  0
 19 22  1  1
 20 21  1  0
 20 62  1  6
 21 53  1  1
 23 22  1  6
 23 24  1  0
 23 28  1  0
 24 25  1  0
 24 43  1  1
 25 26  1  0
 25 31  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  6
 29 55  1  0
 44 31  1  6
 33 34  1  0
 33 37  1  1
 34 35  1  0
 34 54  1  1
 35 36  1  0
 41 42  1  0
 44 45  1  0
 44 46  1  0
 45 48  1  1
 45 49  1  0
 46 47  1  0
 46 52  1  6
 47 51  1  1
 47 56  1  0
 49 50  1  0
 56 57  2  0
 58 60  1  0
 59 60  2  0
 60 61  1  0
 62 64  1  0
 63 64  2  0
 64 65  1  0
 66 67  2  0
 66 68  1  0
M  END
> <Synonyms>
Sialyllacto-N-neotetraose c

> <Source_Id>
HMDB06593

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyllacto-N-neotetraose c

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(CO[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)C
O)[C@H](O)[C@@H](O)C=O)[C@@H]4O

> <MMDid>
13550

> <Molecular_Formula>
C37H62N2O29

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.343833

$$$$

  SciTegic01210910592D

 88 93  0  0  1  0            999 V2000
   15.7480  -12.0720    0.0000 O   0  0
   17.8910  -10.7630    0.0000 O   0  0
   18.6060  -12.0600    0.0000 O   0  0
   12.9040  -12.1070    0.0000 O   0  0
   15.0330  -10.7630    0.0000 O   0  0
   11.6450  -10.9560    0.0000 O   0  0
   16.5620   -9.1440    0.0000 O   0  0
   15.9120  -10.1180    0.0000 O   0  0
   16.1800   -7.5130    0.0000 O   0  0
   20.7490  -10.7630    0.0000 O   0  0
   21.4640  -12.0790    0.0000 O   0  0
   14.3350  -12.8700    0.0000 O   0  0
   13.3330   -9.9220    0.0000 O   0  0
   11.1310  -13.3780    0.0000 O   0  0
   20.1370  -12.8650    0.0000 O   0  0
   18.8690  -10.0240    0.0000 O   0  0
   18.5650   -8.2170    0.0000 O   0  0
    9.3740  -10.4860    0.0000 O   0  0
   23.6070  -11.5880    0.0000 O   0  0
   13.5960   -8.7770    0.0000 O   0  0
   16.9300   -5.3090    0.0000 O   0  0
   11.2490   -9.6150    0.0000 O   0  0
   20.7450   -8.8780    0.0000 O   0  0
   21.7280  -10.0210    0.0000 O   0  0
   11.9110   -9.7770    0.0000 O   0  5
   12.8390  -11.1330    0.0000 O   0  0
   14.9120   -6.4030    0.0000 O   0  0
   22.9860   -9.4880    0.0000 O   0  0
   18.6590  -13.3580    0.0000 O   0  0
   15.2410   -9.0800    0.0000 O   0  5
   14.8250   -7.8700    0.0000 O   0  0
   24.3610  -10.3390    0.0000 O   0  0
   10.4480   -8.1440    0.0000 O   0  0
   23.6570  -13.4040    0.0000 O   0  0
    8.4310  -12.9700    0.0000 O   0  0
   14.4080   -4.8940    0.0000 O   0  0
   19.5350   -5.7270    0.0000 O   0  0
   17.1680  -12.8810    0.0000 N   0  0
    9.7030  -12.1100    0.0000 N   0  0
   18.1430   -6.4010    0.0000 N   0  0
   16.4620  -11.5880    0.0000 C   0  0  2  0  0  0
   17.1770  -12.0000    0.0000 C   0  0  2  0  0  0
   16.4620  -10.7630    0.0000 C   0  0  1  0  0  0
   17.8910  -11.5880    0.0000 C   0  0  1  0  0  0
   17.1770  -10.3500    0.0000 C   0  0  1  0  0  0
   13.6040  -11.5880    0.0000 C   0  0  2  0  0  0
   15.0330  -11.5880    0.0000 C   0  0  2  0  0  0
   14.3190  -12.0000    0.0000 C   0  0  2  0  0  0
   19.3200  -11.5880    0.0000 C   0  0  2  0  0  0
   13.6040  -10.7630    0.0000 C   0  0  2  0  0  0
   12.1760  -11.5880    0.0000 C   0  0  1  0  0  0
   14.3190  -10.3500    0.0000 C   0  0  1  0  0  0
   10.5500  -11.8740    0.0000 C   0  0  1  0  0  0
   10.8330  -11.0990    0.0000 C   0  0  2  0  0  0
   11.8930  -12.3630    0.0000 C   0  0
   11.0810  -12.5060    0.0000 C   0  0  2  0  0  0
   17.3430   -9.5140    0.0000 C   0  0
   20.0350  -12.0000    0.0000 C   0  0  2  0  0  0
   19.3200  -10.7630    0.0000 C   0  0  2  0  0  0
   16.4620   -8.2880    0.0000 C   0  0  1  0  0  0
   20.7490  -11.5880    0.0000 C   0  0  1  0  0  0
   20.0350  -10.3500    0.0000 C   0  0  1  0  0  0
   17.5230   -7.0240    0.0000 C   0  0  1  0  0  0
   16.7100   -6.8810    0.0000 C   0  0  2  0  0  0
   17.2750   -8.4310    0.0000 C   0  0
   17.8050   -7.7990    0.0000 C   0  0  2  0  0  0
   10.2420  -10.4380    0.0000 C   0  0  1  0  0  0
   14.1320   -9.4760    0.0000 C   0  0
   22.1780  -11.5880    0.0000 C   0  0  1  0  0  0
   16.4480   -6.0340    0.0000 C   0  0  1  0  0  0
   12.1850  -10.6280    0.0000 C   0  0
   10.4240   -9.5940    0.0000 C   0  0  1  0  0  0
   20.1190   -9.4780    0.0000 C   0  0
   22.1780  -10.7630    0.0000 C   0  0  1  0  0  0
   22.8920  -12.0000    0.0000 C   0  0  1  0  0  0
   17.8040  -13.4720    0.0000 C   0  0
   15.5780   -8.2990    0.0000 C   0  0
   15.5910   -5.8720    0.0000 C   0  0  1  0  0  0
   22.8920  -10.3500    0.0000 C   0  0  2  0  0  0
   23.6070  -10.7630    0.0000 C   0  0
   10.0180   -8.8480    0.0000 C   0  0
    9.2860  -12.8710    0.0000 C   0  0
   22.9730  -12.8700    0.0000 C   0  0
   17.8690  -14.3320    0.0000 C   0  0
   15.2110   -5.0940    0.0000 C   0  0
   19.0100   -6.4080    0.0000 C   0  0
    9.6450  -13.6550    0.0000 C   0  0
   19.5120   -7.1080    0.0000 C   0  0
 41  1  1  1
 47  1  1  1
  2 44  1  0
  2 45  1  0
 44  3  1  1
 49  3  1  1
 46  4  1  1
 51  4  1  6
  5 47  1  0
  5 52  1  0
  6 51  1  0
 54  6  1  6
  7 57  1  0
 60  7  1  1
 43  8  1  6
  9 60  1  0
  9 64  1  0
 10 61  1  0
 10 62  1  0
 61 11  1  1
 69 11  1  1
 48 12  1  6
 50 13  1  1
 56 14  1  6
 58 15  1  6
 59 16  1  1
 66 17  1  1
 67 18  1  6
 19 75  1  0
 19 80  1  0
 20 68  1  0
 70 21  1  1
 72 22  1  1
 23 73  1  0
 74 24  1  6
 25 71  1  0
 26 71  2  0
 78 27  1  6
 79 28  1  1
 29 76  2  0
 30 77  1  0
 31 77  2  0
 32 80  1  0
 33 81  1  0
 34 83  1  0
 35 82  2  0
 36 85  1  0
 37 86  2  0
 42 38  1  6
 38 76  1  0
 53 39  1  1
 39 82  1  0
 63 40  1  6
 40 86  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 45 57  1  1
 46 48  1  0
 46 50  1  0
 47 48  1  0
 49 58  1  0
 49 59  1  0
 50 52  1  0
 51 55  1  0
 51 71  1  1
 52 68  1  1
 53 54  1  0
 53 56  1  0
 54 67  1  0
 55 56  1  0
 58 61  1  0
 59 62  1  0
 60 65  1  0
 60 77  1  6
 62 73  1  1
 63 64  1  0
 63 66  1  0
 64 70  1  1
 65 66  1  0
 67 72  1  0
 69 74  1  0
 69 75  1  0
 70 78  1  0
 72 81  1  0
 74 79  1  0
 75 83  1  6
 76 84  1  0
 78 85  1  0
 79 80  1  0
 82 87  1  0
 86 88  1  0
M  CHG  2  25  -1  30  -1
M  END
> <Synonyms>
Disialyllacto-N-tetraose

> <Source_Id>
HMDB06594

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Disialyllacto-N-tetraose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(=O)C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C
@@H](NC(=O)C)[C@@H](O6)[C@H](O)[C@H](O)CO)C(=O)[O-])[C@H]5O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-]

> <MMDid>
13551

> <Molecular_Formula>
C48H77N3O37

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1287.422504

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
    0.9620    2.9720    0.0000 C   0  0  2  0  0  0
    0.3900    3.5670    0.0000 C   0  0  1  0  0  0
   -0.4110    3.3690    0.0000 C   0  0  1  0  0  0
   -0.6390    2.5760    0.0000 O   0  0
   -0.0670    1.9820    0.0000 C   0  0  2  0  0  0
    0.7340    2.1800    0.0000 C   0  0  1  0  0  0
    1.7630    3.1710    0.0000 O   0  0
    0.6190    4.3600    0.0000 O   0  0
   -0.9830    3.9630    0.0000 C   0  0
    1.3060    1.5850    0.0000 O   0  0
   -0.2960    1.1890    0.0000 O   0  0
    0.2760    0.5940    0.0000 C   0  0
    1.0770    0.7930    0.0000 C   0  0  1  0  0  0
    1.8780    0.9910    0.0000 C   0  0  2  0  0  0
    2.4500    0.3960    0.0000 C   0  0  1  0  0  0
    3.2500    0.5940    0.0000 C   0  0
    3.8220    0.0000    0.0000 O   0  0
    2.2210   -0.3960    0.0000 O   0  0
    0.8790    1.5940    0.0000 C   0  0
    2.1060    1.7840    0.0000 O   0  0
    1.2750   -0.0080    0.0000 O   0  0
    0.6800   -0.5800    0.0000 C   0  0  2  0  0  0
    0.8790   -1.3810    0.0000 C   0  0  1  0  0  0
    0.2840   -1.9530    0.0000 C   0  0  2  0  0  0
   -0.5090   -1.7240    0.0000 C   0  0  2  0  0  0
   -0.7070   -0.9230    0.0000 C   0  0  2  0  0  0
   -0.1120   -0.3510    0.0000 O   0  0
   -1.4990   -0.6950    0.0000 C   0  0
   -1.1030   -2.2960    0.0000 O   0  0
    0.4820   -2.7540    0.0000 O   0  0
   -1.6980    0.1060    0.0000 O   0  0
    1.6710   -1.6100    0.0000 N   0  0
    3.0580   -1.2670    0.0000 O   0  0
    2.4640   -1.8390    0.0000 C   0  0
    2.6620   -2.6400    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  1
  2  3  1  0
  2  8  1  1
  3  4  1  0
  3  9  1  1
  4  5  1  0
  5  6  1  0
  5 11  1  6
  6 10  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 13 19  1  1
 13 21  1  0
 14 15  1  0
 14 20  1  1
 15 16  1  0
 15 18  1  1
 16 17  1  0
 22 21  1  6
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 32  1  6
 24 25  1  0
 24 30  1  1
 25 26  1  0
 25 29  1  1
 26 27  1  0
 26 28  1  1
 28 31  1  0
 32 34  1  0
 33 34  2  0
 34 35  1  0
M  END
> <Synonyms>
A-Trisaccharide

> <Source_Id>
HMDB06595

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A-Trisaccharide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)C)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13552

> <Molecular_Formula>
C20H37NO14

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.221409

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
    0.0860   -3.7000    0.0000 C   0  0  1  0  0  0
    0.8000   -3.2880    0.0000 C   0  0  2  0  0  0
    1.5150   -3.7000    0.0000 C   0  0  1  0  0  0
    2.2290   -3.2880    0.0000 C   0  0  1  0  0  0
    1.5150   -4.5250    0.0000 O   0  0
    2.9440   -3.7000    0.0000 C   0  0
    3.6580   -3.2880    0.0000 O   0  0
    0.8000   -2.4630    0.0000 O   0  0
    2.2290   -2.4630    0.0000 O   0  0
   -0.6290   -3.2880    0.0000 O   0  0
    2.2290   -4.9380    0.0000 C   0  0  1  0  0  0
    2.2290   -5.7630    0.0000 C   0  0  1  0  0  0
    2.9440   -6.1750    0.0000 C   0  0  2  0  0  0
    3.6580   -5.7630    0.0000 C   0  0  2  0  0  0
    3.6580   -4.9380    0.0000 C   0  0  2  0  0  0
    2.9440   -4.5250    0.0000 O   0  0
    2.9440   -7.0000    0.0000 O   0  0
    4.3720   -6.1750    0.0000 O   0  0
    4.3720   -4.5250    0.0000 C   0  0
    1.5150   -6.1750    0.0000 O   0  0
    4.3720   -3.7000    0.0000 O   0  0
    3.6580   -7.4130    0.0000 C   0  0  1  0  0  0
    4.3720   -7.0000    0.0000 C   0  0
    5.0870   -7.4130    0.0000 C   0  0  1  0  0  0
    5.0870   -8.2380    0.0000 C   0  0  1  0  0  0
    4.3720   -8.6500    0.0000 C   0  0  1  0  0  0
    3.6580   -8.2380    0.0000 C   0  0  1  0  0  0
    2.9440   -8.6500    0.0000 O   0  0
    4.3720   -9.4750    0.0000 O   0  0
    5.8010   -8.6500    0.0000 O   0  0
    5.8010   -7.0000    0.0000 C   0  0
    6.5160   -7.4130    0.0000 O   0  0
    0.0860   -4.5250    0.0000 C   0  0
    0.0860   -5.3500    0.0000 O   0  0
  1  2  1  0
  1 10  1  6
  1 33  1  0
  2  3  1  0
  2  8  1  1
  3  4  1  0
  3  5  1  1
  4  6  1  0
  4  9  1  6
 11  5  1  6
  6  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 12 20  1  1
 13 14  1  0
 13 17  1  6
 14 15  1  0
 14 18  1  6
 15 16  1  0
 15 19  1  6
 22 17  1  1
 19 21  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 24 31  1  6
 25 26  1  0
 25 30  1  6
 26 27  1  0
 26 29  1  6
 27 28  1  1
 31 32  1  0
 33 34  2  0
M  END
> <Synonyms>
Isoglobotriaose

> <Source_Id>
HMDB06598

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Isoglobotriaose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <MMDid>
13553

> <Molecular_Formula>
C19H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.189775

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
   16.8820   -5.8610    0.0000 O   0  0
   16.8820   -8.3360    0.0000 O   0  0
   18.3110   -5.8610    0.0000 O   0  0
   18.3110   -8.3360    0.0000 O   0  0
   15.4530   -6.6860    0.0000 O   0  0
   18.3110   -6.6860    0.0000 O   0  0
   16.8820   -4.2110    0.0000 O   0  0
   18.3110   -3.3860    0.0000 O   0  0
   19.7400   -4.2110    0.0000 O   0  0
   14.7380   -7.9230    0.0000 O   0  0
   20.4540   -5.4480    0.0000 O   0  0
   17.5960  -10.3980    0.0000 O   0  0
   19.0250  -10.3980    0.0000 O   0  0
   16.3970   -8.4940    0.0000 O   0  0
   20.4540   -9.5730    0.0000 O   0  0
   16.1680  -10.3980    0.0000 O   0  0
   16.8820   -6.6860    0.0000 C   0  0  1  0  0  0
   16.1680   -7.0980    0.0000 C   0  0  2  0  0  0
   17.5960   -7.0980    0.0000 C   0  0  2  0  0  0
   16.1680   -7.9230    0.0000 C   0  0  1  0  0  0
   17.5960   -7.9230    0.0000 C   0  0  1  0  0  0
   17.5960   -5.4480    0.0000 C   0  0  2  0  0  0
   17.5960   -4.6230    0.0000 C   0  0  1  0  0  0
   18.3110   -4.2110    0.0000 C   0  0  2  0  0  0
   19.0250   -4.6230    0.0000 C   0  0  2  0  0  0
   19.0250   -5.4480    0.0000 C   0  0  1  0  0  0
   18.3110   -9.1610    0.0000 C   0  0  1  0  0  0
   15.4530   -8.3360    0.0000 C   0  0
   19.7400   -5.8610    0.0000 C   0  0
   17.5960   -9.5730    0.0000 C   0  0  1  0  0  0
   19.0250   -9.5730    0.0000 C   0  0  1  0  0  0
   16.8820   -9.1610    0.0000 C   0  0  2  0  0  0
   19.7400   -9.1610    0.0000 C   0  0
   16.1680   -9.5730    0.0000 C   0  0
 17  1  1  6
 22  1  1  1
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 26  1  0
 21  4  1  6
 27  4  1  6
 18  5  1  6
 19  6  1  1
 23  7  1  6
 24  8  1  1
 25  9  1  1
 10 28  1  0
 11 29  1  0
 30 12  1  6
 31 13  1  1
 32 14  1  6
 15 33  1  0
 16 34  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 28  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 29  1  1
 27 30  1  0
 27 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Synonyms>
3-Galactosyllactose

> <Source_Id>
HMDB06599

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Galactosyllactose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@@H](O)C=O

> <MMDid>
13554

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   18.4620  -10.4110    0.0000 O   0  0
   18.4620  -12.8860    0.0000 O   0  0
   16.8490   -8.5420    0.0000 O   0  0
   17.0330   -9.5860    0.0000 O   0  0
   17.0330  -12.0610    0.0000 O   0  0
   17.0330  -12.8860    0.0000 O   0  0
   18.4620  -14.5360    0.0000 O   0  0
   17.0330  -15.3610    0.0000 O   0  0
   15.6040  -14.5360    0.0000 O   0  0
   15.2240  -10.0920    0.0000 O   0  0
   16.5660  -10.5810    0.0000 O   0  0
   14.8890  -13.2990    0.0000 O   0  0
   19.1760  -13.2990    0.0000 O   0  0
   19.8910  -12.0610    0.0000 N   0  0
   18.4620  -12.0610    0.0000 C   0  0  2  0  0  0
   19.1760  -11.6490    0.0000 C   0  0  2  0  0  0
   17.7470  -11.6490    0.0000 C   0  0  1  0  0  0
   17.7470  -10.8240    0.0000 C   0  0  1  0  0  0
   19.1760  -10.8240    0.0000 C   0  0  2  0  0  0
   16.3180   -9.1740    0.0000 C   0  0  2  0  0  0
   15.7540   -7.6230    0.0000 C   0  0  1  0  0  0
   16.5660   -7.7660    0.0000 C   0  0  2  0  0  0
   17.0330  -10.4110    0.0000 C   0  0
   15.2240   -8.2550    0.0000 C   0  0  2  0  0  0
   15.5060   -9.0300    0.0000 C   0  0
   17.7470  -13.2990    0.0000 C   0  0  2  0  0  0
   17.7470  -14.1240    0.0000 C   0  0  1  0  0  0
   17.0970   -7.1340    0.0000 C   0  0  2  0  0  0
   17.0330  -14.5360    0.0000 C   0  0  2  0  0  0
   16.3180  -14.1240    0.0000 C   0  0  2  0  0  0
   16.3180  -13.2990    0.0000 C   0  0  1  0  0  0
   16.0360   -9.9490    0.0000 C   0  0
   19.8910  -12.8860    0.0000 C   0  0
   15.6040  -12.8860    0.0000 C   0  0
   20.6050  -13.2990    0.0000 C   0  0
   17.9090   -7.2780    0.0000 O   0  0
   16.8150   -6.3590    0.0000 C   0  0  2  0  0  0
   17.3450   -5.7270    0.0000 O   0  0
   15.4720   -6.8480    0.0000 N   0  0
   14.4110   -8.1120    0.0000 O   0  0
   14.6590   -6.7050    0.0000 C   0  0
   14.1290   -7.3370    0.0000 O   0  0
   14.3770   -5.9290    0.0000 C   0  0
   16.0020   -6.2160    0.0000 C   0  0
   15.7200   -5.4410    0.0000 O   0  0
   19.8910  -10.4110    0.0000 O   0  0
   19.8910   -9.5860    0.0000 C   0  0  1  0  0  0
   19.8910   -7.9360    0.0000 O   0  0
   21.3200   -7.9360    0.0000 O   0  0
   18.4620   -9.5860    0.0000 O   0  0
   17.7470   -8.3490    0.0000 O   0  0
   19.8910   -7.1110    0.0000 C   0  0
   22.0340   -5.8740    0.0000 O   0  0
   23.4630   -6.6990    0.0000 C   0  0
   19.1760   -9.1740    0.0000 C   0  0  1  0  0  0
   20.6050   -9.1740    0.0000 C   0  0  2  0  0  0
   19.1760   -8.3490    0.0000 C   0  0  1  0  0  0
   20.6050   -8.3490    0.0000 C   0  0  1  0  0  0
   18.4620   -7.9360    0.0000 C   0  0
   21.3200   -7.1110    0.0000 C   0  0  2  0  0  0
   20.6050   -6.6990    0.0000 C   0  0  2  0  0  0
   22.0340   -6.6990    0.0000 C   0  0  1  0  0  0
   20.6050   -5.8740    0.0000 O   0  0
   22.7490   -7.1110    0.0000 C   0  0  1  0  0  0
   19.1760   -6.6990    0.0000 O   0  0
   22.7490   -7.9360    0.0000 O   0  0
   24.1780   -7.1110    0.0000 O   0  0
   21.3200   -9.5860    0.0000 O   0  0
  1 18  1  0
  1 19  1  0
 15  2  1  1
 26  2  1  1
  3 20  1  0
 22  3  1  6
 20  4  1  6
  4 23  1  0
 17  5  1  6
  6 26  1  0
  6 31  1  0
 27  7  1  6
 29  8  1  1
 30  9  1  1
 10 32  1  0
 11 32  2  0
 12 34  1  0
 13 33  2  0
 16 14  1  6
 14 33  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 23  1  1
 19 46  1  1
 20 25  1  0
 20 32  1  1
 21 22  1  0
 21 24  1  0
 21 39  1  1
 22 28  1  0
 24 25  1  0
 24 40  1  6
 26 27  1  0
 27 29  1  0
 28 36  1  1
 28 37  1  0
 29 30  1  0
 30 31  1  0
 31 34  1  1
 33 35  1  0
 37 38  1  1
 37 44  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 44 45  1  0
 47 46  1  1
 47 55  1  0
 47 56  1  0
 48 57  1  0
 48 58  1  0
 58 49  1  1
 60 49  1  6
 55 50  1  1
 51 59  1  0
 52 61  1  0
 52 65  1  0
 62 53  1  6
 54 64  1  0
 54 67  2  0
 55 57  1  0
 56 58  1  0
 56 68  1  6
 57 59  1  1
 60 61  1  0
 60 62  1  0
 61 63  1  1
 62 64  1  0
 64 66  1  6
M  END
> <Synonyms>
Sialyllacto-N-tetraose b

> <Source_Id>
HMDB06600

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyllacto-N-tetraose b

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]2O)
(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
13555

> <Molecular_Formula>
C37H62N2O29

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.343833

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
   17.4200   -5.8380    0.0000 O   0  0
   16.7060   -7.0750    0.0000 C   0  0
   10.9900   -7.0750    0.0000 C   0  0
   14.5630   -5.8380    0.0000 C   0  0
   11.7050   -6.6630    0.0000 C   0  0  1  0  0  0
   14.5630   -6.6630    0.0000 C   0  0  2  0  0  0
   11.7050   -5.8380    0.0000 C   0  0  2  0  0  0
   12.4190   -5.4250    0.0000 C   0  0  2  0  0  0
   13.1340   -5.8380    0.0000 C   0  0  1  0  0  0
   13.1340   -6.6630    0.0000 C   0  0  1  0  0  0
   15.2770   -5.4250    0.0000 O   0  0
   10.9900   -5.4250    0.0000 O   0  0
   12.4190   -4.6000    0.0000 O   0  0
   13.8480   -5.4250    0.0000 O   0  0
   12.4190   -7.0750    0.0000 O   0  0
   13.8480   -7.0750    0.0000 O   0  0
   15.2770   -7.0750    0.0000 C   0  0  2  0  0  0
   15.9920   -6.6630    0.0000 C   0  0  1  0  0  0
   17.4200   -6.6630    0.0000 C   0  0
   17.1910   -7.7430    0.0000 O   0  0
   15.9920   -5.8380    0.0000 O   0  0
   15.2770   -7.9000    0.0000 O   0  0
   18.1350   -7.9000    0.0000 C   0  0
   17.4200   -8.3130    0.0000 C   0  0  2  0  0  0
   17.4200   -9.1380    0.0000 C   0  0  1  0  0  0
   16.7060   -9.5500    0.0000 C   0  0  1  0  0  0
   15.9920   -9.1380    0.0000 C   0  0  2  0  0  0
   15.9920   -8.3130    0.0000 C   0  0  2  0  0  0
   18.8490   -8.3130    0.0000 O   0  0
   18.1350   -9.5500    0.0000 O   0  0
   16.7060  -10.3750    0.0000 O   0  0
   15.2770   -9.5500    0.0000 O   0  0
   16.7060   -7.9000    0.0000 O   0  0
  1 19  1  0
  2 18  1  0
  2 19  1  0
  2 20  1  0
  5  3  1  1
  6  4  1  1
  4 11  2  0
  5  7  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  7 12  1  1
  8  9  1  0
  8 13  1  1
  9 10  1  0
  9 14  1  6
 10 15  1  0
 10 16  1  6
 17 18  1  0
 17 22  1  6
 18 21  1  1
 28 22  1  1
 24 23  1  6
 23 29  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 25 30  1  6
 26 27  1  0
 26 31  1  6
 27 28  1  0
 27 32  1  1
 28 33  1  0
M  END
> <Synonyms>
B-Trisaccharide

> <Source_Id>
HMDB06601

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
B-Trisaccharide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C(O)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13556

> <Molecular_Formula>
C18H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.174125

$$$$

  SciTegic01210910592D

 73 77  0  0  1  0            999 V2000
   13.4490   -8.9290    0.0000 C   0  0  2  0  0  0
   11.3050   -7.6920    0.0000 O   0  0
   12.0200   -6.4540    0.0000 O   0  0
    9.8760   -6.8670    0.0000 O   0  0
    9.8760   -5.2170    0.0000 O   0  0
   11.3050   -4.3920    0.0000 O   0  0
   12.7340   -4.3920    0.0000 O   0  0
   12.0200   -8.9290    0.0000 C   0  0  2  0  0  0
   12.0200   -8.1040    0.0000 C   0  0  2  0  0  0
   12.7340   -9.3420    0.0000 O   0  0
   12.7340   -7.6920    0.0000 C   0  0  1  0  0  0
   13.4490   -8.1040    0.0000 C   0  0  1  0  0  0
   11.3050   -6.8670    0.0000 C   0  0  2  0  0  0
   10.5910   -6.4540    0.0000 C   0  0  1  0  0  0
   10.5910   -5.6290    0.0000 C   0  0  2  0  0  0
   11.3050   -5.2170    0.0000 C   0  0  2  0  0  0
   12.0200   -5.6290    0.0000 C   0  0  1  0  0  0
   12.7340   -5.2170    0.0000 C   0  0
   12.7340   -6.8670    0.0000 O   0  0
   11.3050   -9.3420    0.0000 C   0  0
   11.3050  -10.1670    0.0000 O   0  0
   14.1630   -9.3420    0.0000 O   0  0
   14.8780   -8.9290    0.0000 C   0  0
   15.5920   -9.3420    0.0000 C   0  0  2  0  0  0
   15.5920  -10.1670    0.0000 C   0  0
   16.3070  -10.5790    0.0000 C   0  0
   16.3070   -8.9290    0.0000 O   0  0
   16.3070  -11.4040    0.0000 O   0  0
   17.0210  -10.1670    0.0000 C   0  0  2  0  0  0
   17.0210   -9.3420    0.0000 C   0  0  2  0  0  0
   17.7360   -8.9290    0.0000 O   0  0
   14.8780  -10.5790    0.0000 O   0  0
   17.0210  -11.8170    0.0000 C   0  0  1  0  0  0
   17.0210  -12.6420    0.0000 C   0  0  1  0  0  0
   17.7360  -13.0540    0.0000 C   0  0  1  0  0  0
   17.7360  -11.4040    0.0000 O   0  0
   17.7360  -13.8790    0.0000 O   0  0
   18.4500  -12.6420    0.0000 C   0  0  1  0  0  0
   18.4500  -11.8170    0.0000 C   0  0  1  0  0  0
   16.3070  -13.0540    0.0000 N   0  0
   19.1640  -13.0540    0.0000 O   0  0
   19.1640  -11.4040    0.0000 C   0  0
   18.4500  -14.2920    0.0000 C   0  0  1  0  0  0
   19.8790  -11.8170    0.0000 O   0  0
   17.7360   -8.1040    0.0000 C   0  0  2  0  0  0
   17.0210   -7.6920    0.0000 C   0  0  2  0  0  0
   17.0210   -6.8670    0.0000 O   0  0
   16.3070   -8.1040    0.0000 C   0  0
   15.5920   -7.6920    0.0000 O   0  0
   18.4500   -7.6920    0.0000 C   0  0  2  0  0  0
   18.4500   -6.8670    0.0000 O   0  0
   19.1640   -8.1040    0.0000 C   0  0  2  0  0  0
   19.8790   -7.6920    0.0000 C   0  0
   19.1640   -8.9290    0.0000 O   0  0
   20.5930   -8.1040    0.0000 O   0  0
   14.1630   -7.6920    0.0000 N   0  0
   14.1630   -6.8670    0.0000 C   0  0
   13.4490   -6.4540    0.0000 O   0  0
   14.8780   -6.4540    0.0000 C   0  0
   17.7360  -10.5790    0.0000 O   0  0
   16.3070  -13.8790    0.0000 C   0  0
   17.0210  -14.2920    0.0000 O   0  0
   15.5920  -14.2920    0.0000 C   0  0
   18.4500  -15.1170    0.0000 C   0  0  1  0  0  0
   19.1640  -15.5290    0.0000 C   0  0  1  0  0  0
   19.1640  -16.3540    0.0000 O   0  0
   19.1640  -13.8790    0.0000 O   0  0
   19.8790  -15.1170    0.0000 C   0  0  2  0  0  0
   19.8790  -14.2920    0.0000 C   0  0  1  0  0  0
   17.7360  -15.5290    0.0000 O   0  0
   20.5930  -15.5290    0.0000 O   0  0
   20.5930  -13.8790    0.0000 C   0  0
   20.5930  -13.0540    0.0000 O   0  0
  1 10  1  0
  1 12  1  0
  1 22  1  6
  9  2  1  1
 13  2  1  1
  3 13  1  0
  3 17  1  0
 14  4  1  6
 15  5  1  1
 16  6  1  1
  7 18  1  0
  8  9  1  0
  8 10  1  0
  8 20  1  6
  9 11  1  0
 11 12  1  0
 11 19  1  6
 12 56  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 20 21  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 24 27  1  0
 25 26  1  0
 25 32  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 33 28  1  6
 29 30  1  0
 29 60  1  6
 30 31  1  1
 45 31  1  6
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  1
 35 37  1  6
 35 38  1  0
 36 39  1  0
 43 37  1  6
 38 39  1  0
 38 41  1  1
 39 42  1  6
 40 61  1  0
 42 44  1  0
 43 64  1  0
 43 67  1  0
 45 46  1  0
 45 50  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
 52 54  1  6
 53 55  2  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 61 62  2  0
 61 63  1  0
 64 65  1  0
 64 70  1  1
 65 66  1  6
 65 68  1  0
 67 69  1  0
 68 69  1  0
 68 71  1  6
 69 72  1  6
 72 73  1  0
M  END
> <Synonyms>
Lacto-N-hexaose

> <Source_Id>
HMDB06602

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-hexaose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H]
(CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)C3O

> <MMDid>
13557

> <Molecular_Formula>
C40H68N2O31

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.380613

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    0.6210   -1.6360    0.0000 C   0  0  2  0  0  0
   -0.0930   -2.0490    0.0000 C   0  0  2  0  0  0
   -0.8080   -1.6360    0.0000 C   0  0  2  0  0  0
   -0.8080   -0.8120    0.0000 C   0  0  2  0  0  0
   -0.0930   -0.3990    0.0000 O   0  0
    0.6210   -0.8120    0.0000 C   0  0  1  0  0  0
    1.3360   -0.3990    0.0000 O   0  0
    1.3360    0.4260    0.0000 C   0  0  2  0  0  0
    0.6210    0.8380    0.0000 C   0  0  1  0  0  0
    2.0500    0.8380    0.0000 C   0  0  1  0  0  0
    2.7650    0.4260    0.0000 C   0  0  1  0  0  0
    3.4790    0.8380    0.0000 C   0  0
    4.1940    0.4260    0.0000 O   0  0
   -0.0930    0.4260    0.0000 O   0  0
    2.7650   -0.3990    0.0000 O   0  0
   -0.0930   -2.8740    0.0000 O   0  0
   -1.5220   -2.0490    0.0000 O   0  0
   -1.5220   -0.3990    0.0000 C   0  0
   -1.5220    0.4260    0.0000 O   0  0
    1.3360   -2.0490    0.0000 O   0  0
    2.0500    1.6640    0.0000 O   0  0
    0.6210    1.6640    0.0000 C   0  0
    0.6210    2.4880    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 20  1  6
  2  3  1  0
  2 16  1  1
  3  4  1  0
  3 17  1  1
  4  5  1  0
  4 18  1  1
  5  6  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  8 10  1  0
  9 14  1  1
  9 22  1  0
 10 11  1  0
 10 21  1  6
 11 12  1  0
 11 15  1  1
 12 13  1  0
 18 19  1  0
 22 23  2  0
M  END
> <Synonyms>
3-b-Galactopyranosyl glucose

> <Source_Id>
HMDB06603

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-b-Galactopyranosyl glucose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)C=O

> <MMDid>
13558

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 78 82  0  0  1  0            999 V2000
   -2.1620   -4.0020    0.0000 C   0  0  2  0  0  0
   -1.4480   -4.4140    0.0000 O   0  0
   -1.4480   -5.2390    0.0000 C   0  0  1  0  0  0
   -2.1620   -5.6520    0.0000 C   0  0
   -2.8770   -5.2390    0.0000 C   0  0  1  0  0  0
   -2.8770   -4.4140    0.0000 C   0  0  1  0  0  0
   -0.6230   -5.2680    0.0000 O   0  0
   -0.1860   -4.5680    0.0000 C   0  0
    0.6380   -4.5970    0.0000 C   0  0  2  0  0  0
    1.0760   -3.8980    0.0000 C   0  0  1  0  0  0
    0.6880   -3.1690    0.0000 O   0  0
   -0.1360   -3.1400    0.0000 C   0  0  1  0  0  0
   -0.5740   -3.8400    0.0000 C   0  0  2  0  0  0
   -1.3980   -3.8110    0.0000 O   0  0
   -0.5240   -2.4120    0.0000 C   0  0
   -1.3480   -2.3830    0.0000 O   0  0
   -3.5910   -5.6520    0.0000 O   0  0
    1.9000   -3.9260    0.0000 O   0  0
    2.3370   -3.2270    0.0000 C   0  0
    1.9500   -2.4980    0.0000 C   0  0  2  0  0  0
    2.3870   -1.7990    0.0000 C   0  0  1  0  0  0
    3.2120   -1.8270    0.0000 O   0  0
    3.5990   -2.5560    0.0000 C   0  0  1  0  0  0
    3.1620   -3.2560    0.0000 C   0  0  1  0  0  0
    3.5490   -3.9840    0.0000 O   0  0
    4.3740   -4.0130    0.0000 C   0  0  1  0  0  0
    4.7610   -4.7410    0.0000 C   0  0  2  0  0  0
    5.5850   -4.7700    0.0000 C   0  0  1  0  0  0
    6.0220   -4.0700    0.0000 C   0  0  1  0  0  0
    5.6350   -3.3420    0.0000 C   0  0  1  0  0  0
    4.8110   -3.3130    0.0000 O   0  0
    6.8470   -4.0990    0.0000 O   0  0
    5.9730   -5.4980    0.0000 O   0  0
    4.3240   -5.4410    0.0000 O   0  0
    1.0260   -5.3260    0.0000 O   0  0
   -2.1620   -3.1770    0.0000 C   0  0  1  0  0  0
   -2.8770   -2.7640    0.0000 C   0  0  1  0  0  0
   -3.5910   -3.1770    0.0000 C   0  0
   -4.3060   -2.7640    0.0000 O   0  0
   -2.8770   -1.9390    0.0000 O   0  0
   -1.4480   -2.7640    0.0000 O   0  0
    4.4230   -2.5850    0.0000 C   0  0
    4.8610   -1.8850    0.0000 O   0  0
    2.0000   -1.0700    0.0000 O   0  0
    2.4370   -0.3710    0.0000 C   0  0  1  0  0  0
    2.0500    0.3580    0.0000 C   0  0  2  0  0  0
    2.4870    1.0580    0.0000 C   0  0  2  0  0  0
    3.3110    1.0290    0.0000 O   0  0
    3.6990    0.3000    0.0000 C   0  0  2  0  0  0
    3.2610   -0.3990    0.0000 C   0  0  2  0  0  0
    3.6490   -1.1280    0.0000 O   0  0
    2.1000    1.7860    0.0000 C   0  0
    4.5230    0.2720    0.0000 O   0  0
    1.2250    0.3870    0.0000 O   0  0
    2.5370    2.4860    0.0000 O   0  0
    4.9600    0.9710    0.0000 C   0  0  2  0  0  0
    4.5730    1.7000    0.0000 C   0  0  2  0  0  0
    5.7850    0.9420    0.0000 C   0  0  1  0  0  0
    6.1720    0.2140    0.0000 C   0  0  1  0  0  0
    5.0100    2.3990    0.0000 O   0  0
    3.7480    1.7280    0.0000 C   0  0
    3.3610    2.4570    0.0000 O   0  0
    6.2220    1.6420    0.0000 O   0  0
    6.9970    0.1850    0.0000 O   0  0
    6.0720   -2.6420    0.0000 C   0  0
    1.1250   -2.4700    0.0000 N   0  0
   -0.1360   -3.1400    0.0000 O   0  0
    0.3010   -2.4410    0.0000 C   0  0
   -0.0860   -1.7120    0.0000 C   0  0
   -1.0110   -5.9390    0.0000 C   0  0
   -0.1860   -5.9100    0.0000 O   0  0
   -1.3980   -6.6670    0.0000 O   0  0
   -3.5910   -4.0020    0.0000 N   0  0
   -5.0200   -4.0020    0.0000 O   0  0
   -4.3060   -3.5890    0.0000 C   0  0
   -4.3060   -2.7640    0.0000 C   0  0
    5.7350   -0.4860    0.0000 C   0  0
    5.2980   -1.1850    0.0000 O   0  0
  1  2  1  6
  1  6  1  0
  1 36  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  6
  3 70  1  1
  4  5  1  0
  5  6  1  0
  5 17  1  6
  6 73  1  1
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 35  1  6
 10 11  1  0
 10 18  1  1
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  1
 15 16  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 66  1  1
 21 22  1  0
 21 44  1  6
 22 23  1  0
 23 24  1  0
 23 42  1  6
 24 25  1  1
 26 25  1  6
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 34  1  6
 28 29  1  0
 28 33  1  1
 29 30  1  0
 29 32  1  1
 30 31  1  0
 30 65  1  1
 36 37  1  0
 36 41  1  1
 37 38  1  0
 37 40  1  1
 38 39  1  0
 42 43  1  0
 45 44  1  1
 45 46  1  0
 45 50  1  0
 46 47  1  0
 46 54  1  1
 47 48  1  0
 47 52  1  1
 48 49  1  0
 49 50  1  0
 49 53  1  1
 50 51  1  6
 52 55  1  0
 56 53  1  6
 56 57  1  0
 56 58  1  0
 57 60  1  1
 57 61  1  0
 58 59  1  0
 58 63  1  6
 59 64  1  1
 59 77  1  0
 61 62  1  0
 66 68  1  0
 67 68  2  0
 68 69  1  0
 70 71  2  0
 70 72  1  0
 73 75  1  0
 74 75  2  0
 75 76  1  0
 77 78  2  0
M  END
> <Synonyms>
Sialyl Lewis<sup>a</sup> penta

> <Source_Id>
HMDB06605

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyl Lewis<sup>a</sup> penta

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(=O)C)C2O[C@@H]4O[C@H](CO)[C@H](O)C(O[C@@]5(C[C@H](O)[C@@H](NC(=O)C)
[C@@H](O5)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13559

> <Molecular_Formula>
C43H72N2O33

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1144.401743

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   -4.9860   14.5600    0.0000 C   0  0  2  0  0  0
   -4.5490   13.8610    0.0000 C   0  0  2  0  0  0
   -4.9360   13.1320    0.0000 C   0  0
   -5.7610   13.1030    0.0000 C   0  0  2  0  0  0
   -6.1980   13.8030    0.0000 O   0  0
   -5.8110   14.5320    0.0000 C   0  0  1  0  0  0
   -5.7610   12.2780    0.0000 O   0  0
   -5.0460   11.8660    0.0000 C   0  0
   -5.0460   11.0410    0.0000 C   0  0  2  0  0  0
   -4.3320   10.6280    0.0000 C   0  0  1  0  0  0
   -3.6170   11.0410    0.0000 O   0  0
   -3.6170   11.8660    0.0000 C   0  0  1  0  0  0
   -4.3320   12.2780    0.0000 C   0  0  2  0  0  0
   -4.3320    9.8030    0.0000 O   0  0
   -3.6170    9.3910    0.0000 C   0  0  2  0  0  0
   -3.6170    8.5660    0.0000 C   0  0  2  0  0  0
   -2.9030    8.1530    0.0000 O   0  0
   -2.1880    8.5660    0.0000 C   0  0  2  0  0  0
   -2.1880    9.3910    0.0000 C   0  0  1  0  0  0
   -2.9030    9.8030    0.0000 C   0  0  1  0  0  0
   -1.4740    8.1530    0.0000 O   0  0
   -1.4740    7.3280    0.0000 C   0  0  2  0  0  0
   -0.7590    6.9160    0.0000 C   0  0  2  0  0  0
   -0.7590    6.0910    0.0000 C   0  0  1  0  0  0
   -1.4740    5.6780    0.0000 O   0  0
   -2.1880    6.0910    0.0000 C   0  0  1  0  0  0
   -2.1880    6.9160    0.0000 C   0  0  2  0  0  0
   -2.9030    7.3280    0.0000 O   0  0
   -2.9030    5.6780    0.0000 C   0  0
   -3.6170    6.0910    0.0000 O   0  0
   -0.0450    5.6780    0.0000 O   0  0
   -0.0450    4.8530    0.0000 C   0  0  2  0  0  0
   -0.7590    4.4410    0.0000 C   0  0  1  0  0  0
    0.6700    4.4410    0.0000 C   0  0  1  0  0  0
   -1.4740    4.8530    0.0000 C   0  0
   -2.1880    4.4410    0.0000 O   0  0
    1.3840    4.8530    0.0000 C   0  0  1  0  0  0
   -4.3320    8.1530    0.0000 C   0  0
   -4.3320    7.3280    0.0000 O   0  0
   -0.0450    7.3280    0.0000 O   0  0
   -2.9030   10.6280    0.0000 O   0  0
   -2.9030   12.2780    0.0000 C   0  0
   -4.3320   13.1030    0.0000 O   0  0
   -6.2480   15.2310    0.0000 C   0  0  1  0  0  0
   -5.8600   15.9600    0.0000 C   0  0  2  0  0  0
   -5.0360   15.9880    0.0000 O   0  0
   -6.2980   16.6590    0.0000 C   0  0
   -5.9100   17.3880    0.0000 O   0  0
   -3.7240   13.8890    0.0000 O   0  0
    0.6700    3.6160    0.0000 O   0  0
    1.3840    5.6780    0.0000 O   0  0
   -0.7590    3.6160    0.0000 O   0  0
   -2.9030   13.1030    0.0000 O   0  0
   -7.0720   15.2020    0.0000 O   0  0
   -5.7610   10.6280    0.0000 O   0  0
   -4.5990   15.2890    0.0000 N   0  0
   -4.6490   16.7170    0.0000 O   0  0
   -4.2120   16.0170    0.0000 C   0  0
   -3.3870   16.0460    0.0000 C   0  0
    2.0980    4.4410    0.0000 C   0  0
    2.8130    4.0280    0.0000 O   0  0
   -6.4450   12.6420    0.0000 C   0  0
   -6.3870   11.8190    0.0000 O   0  0
   -7.1860   13.0040    0.0000 O   0  0
   -1.4740    9.8030    0.0000 N   0  0
   -0.7590   11.0410    0.0000 O   0  0
   -0.7590   10.2160    0.0000 C   0  0
   -0.0450    9.8030    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 56  1  6
  2  3  1  0
  2 49  1  1
  3  4  1  0
  4  5  1  0
  4  7  1  1
  4 62  1  6
  6  5  1  1
  6 44  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 55  1  6
 10 11  1  0
 10 14  1  1
 11 12  1  0
 12 13  1  0
 12 42  1  1
 13 43  1  1
 15 14  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 38  1  6
 17 18  1  0
 18 19  1  0
 18 21  1  6
 19 20  1  0
 19 65  1  1
 20 41  1  6
 22 21  1  6
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 40  1  1
 24 25  1  0
 24 31  1  6
 25 26  1  0
 26 27  1  0
 26 29  1  6
 27 28  1  6
 29 30  1  0
 32 31  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 52  1  6
 34 37  1  0
 34 50  1  1
 35 36  1  0
 37 51  1  1
 37 60  1  0
 38 39  1  0
 42 53  1  0
 44 45  1  0
 44 54  1  6
 45 46  1  1
 45 47  1  0
 47 48  1  0
 56 58  1  0
 57 58  2  0
 58 59  1  0
 60 61  2  0
 62 63  2  0
 62 64  1  0
 65 67  1  0
 66 67  2  0
 67 68  1  0
M  END
> <Synonyms>
LS tetrasaccharide d

> <Source_Id>
HMDB06608

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LS tetrasaccharide d

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)C
O)[C@H](O)[C@@H](O)C=O)[C@@H]4O

> <MMDid>
13560

> <Molecular_Formula>
C37H62N2O29

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.343833

$$$$

  SciTegic01210910592D

 73 77  0  0  1  0            999 V2000
   10.3710    2.4160    0.0000 O   0  0
    8.9420   -0.0590    0.0000 O   0  0
    9.6570    3.6530    0.0000 O   0  0
    7.5130   -1.7090    0.0000 O   0  0
   11.8000    4.8910    0.0000 O   0  0
    8.2280    1.1780    0.0000 O   0  0
    6.0840   -1.7090    0.0000 O   0  0
   11.1330    6.2010    0.0000 O   0  0
    7.5130    0.7660    0.0000 O   0  0
   10.3710    0.7660    0.0000 O   0  0
   10.3710    5.7160    0.0000 O   0  0
    8.9420    3.2410    0.0000 O   0  0
    6.0840   -4.1840    0.0000 O   0  0
    7.5130   -4.1840    0.0000 O   0  0
   13.2520    5.9460    0.0000 O   0  0
    4.6550   -2.5340    0.0000 O   0  0
    7.5130   -2.5340    0.0000 O   0  0
   12.6970    7.6530    0.0000 O   0  0
    9.6570   -1.2970    0.0000 O   0  0
    8.9420    5.7160    0.0000 O   0  0
    7.5130    3.2410    0.0000 O   0  0
   11.2380    8.4060    0.0000 O   0  0
    3.9410   -3.7720    0.0000 O   0  0
   11.0860    2.0030    0.0000 O   0  0
    9.7460    6.8130    0.0000 O   0  0
    6.7990    1.1780    0.0000 O   0  0
    6.7990   -6.2470    0.0000 O   0  0
    8.2280   -6.2470    0.0000 O   0  0
    5.5990   -4.3420    0.0000 O   0  0
    9.6570   -5.4220    0.0000 O   0  0
    5.3700   -6.2470    0.0000 O   0  0
   11.8000    3.2410    0.0000 N   0  0
    6.0840   -0.0590    0.0000 N   0  0
    9.6570    2.0030    0.0000 C   0  0
   11.0860    4.4780    0.0000 C   0  0
   11.0860    3.6530    0.0000 C   0  0  2  0  0  0
    8.2280   -0.4720    0.0000 C   0  0
   10.3710    3.2410    0.0000 C   0  0  2  0  0  0
    7.5130   -0.0590    0.0000 C   0  0  1  0  0  0
    9.6570    1.1780    0.0000 C   0  0  2  0  0  0
    6.7990   -0.4720    0.0000 C   0  0  2  0  0  0
    8.9420    0.7660    0.0000 C   0  0  2  0  0  0
   10.3710    4.8910    0.0000 C   0  0  1  0  0  0
    8.9420    2.4160    0.0000 C   0  0  2  0  0  0
    8.2280   -1.2970    0.0000 C   0  0  1  0  0  0
    6.7990   -1.2970    0.0000 C   0  0  1  0  0  0
    9.6570    4.4780    0.0000 C   0  0  1  0  0  0
    8.2280    2.0030    0.0000 C   0  0  1  0  0  0
    6.0840   -2.5340    0.0000 C   0  0  1  0  0  0
   11.8000    5.7160    0.0000 C   0  0  2  0  0  0
   12.4670    6.2010    0.0000 C   0  0  1  0  0  0
    5.3700   -2.9470    0.0000 C   0  0  1  0  0  0
    6.7990   -2.9470    0.0000 C   0  0  1  0  0  0
   12.2120    6.9850    0.0000 C   0  0  2  0  0  0
   11.3880    6.9850    0.0000 C   0  0
    8.9420   -1.7090    0.0000 C   0  0
    5.3700   -3.7720    0.0000 C   0  0  1  0  0  0
    6.7990   -3.7720    0.0000 C   0  0  1  0  0  0
    8.9420    4.8910    0.0000 C   0  0
    7.5130    2.4160    0.0000 C   0  0
   10.9030    7.6530    0.0000 C   0  0  1  0  0  0
    4.6550   -4.1840    0.0000 C   0  0
   11.8000    2.4160    0.0000 C   0  0
    6.0840    0.7660    0.0000 C   0  0
    7.5130   -5.0090    0.0000 C   0  0  1  0  0  0
   10.0820    7.5670    0.0000 C   0  0
    6.7990   -5.4220    0.0000 C   0  0  1  0  0  0
    8.2280   -5.4220    0.0000 C   0  0  1  0  0  0
   12.5140    2.0030    0.0000 C   0  0
    5.3700    1.1780    0.0000 C   0  0
    6.0840   -5.0090    0.0000 C   0  0  2  0  0  0
    8.9420   -5.0090    0.0000 C   0  0
    5.3700   -5.4220    0.0000 C   0  0
  1 34  1  0
 38  1  1  6
  2 37  1  0
 42  2  1  6
  3 38  1  0
  3 47  1  0
  4 45  1  0
  4 46  1  0
  5 35  1  0
 50  5  1  6
  6 42  1  0
  6 48  1  0
 46  7  1  1
 49  7  1  6
  8 50  1  0
  8 55  1  0
 39  9  1  1
 40 10  1  1
 43 11  1  1
 44 12  1  6
 13 57  1  0
 13 58  1  0
 58 14  1  6
 65 14  1  6
 51 15  1  1
 52 16  1  1
 53 17  1  6
 54 18  1  6
 19 56  1  0
 20 59  1  0
 21 60  1  0
 61 22  1  1
 23 62  1  0
 24 63  2  0
 25 66  1  0
 26 64  2  0
 67 27  1  6
 68 28  1  1
 71 29  1  6
 30 72  1  0
 31 73  2  0
 36 32  1  1
 32 63  1  0
 41 33  1  6
 33 64  1  0
 34 40  1  0
 34 44  1  0
 35 36  1  0
 35 43  1  0
 36 38  1  0
 37 39  1  0
 37 45  1  0
 39 41  1  0
 40 42  1  0
 41 46  1  0
 43 47  1  0
 44 48  1  0
 45 56  1  1
 47 59  1  6
 48 60  1  6
 49 52  1  0
 49 53  1  0
 50 51  1  0
 51 54  1  0
 52 57  1  0
 53 58  1  0
 54 55  1  0
 55 61  1  0
 57 62  1  6
 61 66  1  0
 63 69  1  0
 64 70  1  0
 65 67  1  0
 65 68  1  0
 67 71  1  0
 68 72  1  0
 71 73  1  0
M  END
> <Synonyms>
Lacto-N-neohexaose
O-b-D-galactofuranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-Glu
cose

> <Source_Id>
HMDB06610
HMDB06667

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lacto-N-neohexaose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]([
C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H]5O

> <MMDid>
13561

> <Molecular_Formula>
C40H68N2O31

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.380613

$$$$

  SciTegic01210910592D

 82 87  0  0  1  0            999 V2000
   -1.0980    1.2240    0.0000 O   0  0
   -1.8130    1.6360    0.0000 C   0  0  2  0  0  0
   -1.8130    2.4610    0.0000 C   0  0  1  0  0  0
   -1.0980    2.8740    0.0000 C   0  0  2  0  0  0
   -0.3840    2.4610    0.0000 C   0  0  2  0  0  0
   -0.3840    1.6360    0.0000 C   0  0  1  0  0  0
   -2.5410    1.2160    0.0000 O   0  0
   -2.5410    0.3910    0.0000 C   0  0  1  0  0  0
   -3.2560   -0.0220    0.0000 C   0  0  1  0  0  0
   -1.8270   -0.0220    0.0000 C   0  0  1  0  0  0
   -3.9700    0.3910    0.0000 C   0  0  1  0  0  0
   -1.1120    0.3910    0.0000 C   0  0
   -0.3980   -0.0220    0.0000 O   0  0
   -1.8270   -0.8470    0.0000 O   0  0
   -4.6850   -0.0220    0.0000 O   0  0
   -3.2560   -0.8470    0.0000 O   0  0
   -2.6160    2.8080    0.0000 O   0  0
    0.3070    1.0980    0.0000 C   0  0
    0.4790    2.5030    0.0000 O   0  0
   -1.1420    3.7110    0.0000 O   0  0
    0.1930    0.2810    0.0000 O   0  0
   -0.3840    4.1110    0.0000 C   0  0  2  0  0  0
    0.3310    3.6990    0.0000 O   0  0
    1.0450    4.1110    0.0000 C   0  0  1  0  0  0
    1.0450    4.9360    0.0000 C   0  0  2  0  0  0
    0.3310    5.3490    0.0000 C   0  0  1  0  0  0
   -0.3840    4.9360    0.0000 C   0  0  1  0  0  0
    1.4600    3.3130    0.0000 C   0  0
    0.3290    6.1750    0.0000 O   0  0
    1.7700    5.2950    0.0000 O   0  0
    1.8420    2.5560    0.0000 O   0  0
    2.4740    4.9360    0.0000 C   0  0  1  0  0  0
    3.1880    5.3490    0.0000 C   0  0  2  0  0  0
    3.9030    4.9360    0.0000 C   0  0  1  0  0  0
    3.9030    4.1110    0.0000 C   0  0  1  0  0  0
    3.1880    3.6990    0.0000 C   0  0  1  0  0  0
    2.4740    4.1110    0.0000 O   0  0
    3.3110    2.8340    0.0000 C   0  0
    4.6170    3.6100    0.0000 O   0  0
    4.7700    5.0430    0.0000 O   0  0
    2.5270    5.8140    0.0000 O   0  0
    1.0450    6.5860    0.0000 C   0  0  2  0  0  0
    1.7600    6.1740    0.0000 O   0  0
    2.4740    6.5860    0.0000 C   0  0  1  0  0  0
    2.4740    7.4110    0.0000 C   0  0  1  0  0  0
    1.7600    7.8240    0.0000 C   0  0  1  0  0  0
    1.0450    7.4110    0.0000 C   0  0  1  0  0  0
    3.4080    6.6680    0.0000 C   0  0
    3.2880    7.5280    0.0000 O   0  0
    1.7010    8.6860    0.0000 O   0  0
    4.3030    6.6790    0.0000 O   0  0
    0.3300    7.8930    0.0000 O   0  0
    2.4740    9.0610    0.0000 C   0  0  1  0  0  0
    2.4740    9.8860    0.0000 O   0  0
    3.1880   10.2990    0.0000 C   0  0  1  0  0  0
    3.9030    9.8860    0.0000 C   0  0  1  0  0  0
    3.9030    9.0610    0.0000 C   0  0  1  0  0  0
    3.1880    8.6490    0.0000 C   0  0  1  0  0  0
    3.0790   11.1380    0.0000 C   0  0
    4.6230   10.3320    0.0000 O   0  0
    4.7620    8.8580    0.0000 O   0  0
    2.4370   11.7130    0.0000 O   0  0
   -0.3840    7.4110    0.0000 C   0  0
   -0.3840    6.5860    0.0000 O   0  0
   -1.0980    6.1740    0.0000 C   0  0  2  0  0  0
   -1.8130    6.5860    0.0000 C   0  0  2  0  0  0
   -1.8130    7.4110    0.0000 C   0  0  2  0  0  0
   -1.0980    7.8240    0.0000 C   0  0  2  0  0  0
   -1.1080    8.7000    0.0000 O   0  0
   -2.5900    7.8030    0.0000 O   0  0
   -2.6220    6.2560    0.0000 O   0  0
   -1.6840    5.5000    0.0000 C   0  0
   -3.9700    1.2160    0.0000 C   0  0
   -3.9700    2.0410    0.0000 O   0  0
    3.9360    8.1840    0.0000 N   0  0
    5.3650    8.1380    0.0000 O   0  0
    4.6370    7.7490    0.0000 C   0  0
    4.6110    6.9240    0.0000 C   0  0
   -1.2080    4.6540    0.0000 N   0  0
   -2.1470    3.5770    0.0000 O   0  0
   -1.9880    4.3860    0.0000 C   0  0
   -2.6100    4.9280    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2  7  1  1
  3  4  1  0
  3 17  1  6
  4  5  1  0
  4 20  1  1
  5  6  1  0
  5 19  1  1
  6 18  1  1
  8  7  1  6
  8  9  1  0
  8 10  1  0
  9 11  1  0
  9 16  1  6
 10 12  1  0
 10 14  1  1
 11 15  1  1
 11 73  1  0
 12 13  1  0
 18 21  1  0
 22 20  1  1
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 24 28  1  1
 25 26  1  0
 25 30  1  6
 26 27  1  0
 26 29  1  1
 27 79  1  6
 28 31  1  0
 42 29  1  1
 32 30  1  1
 32 33  1  0
 32 37  1  0
 33 34  1  0
 33 41  1  1
 34 35  1  0
 34 40  1  6
 35 36  1  0
 35 39  1  6
 36 37  1  0
 36 38  1  6
 42 43  1  0
 42 47  1  0
 43 44  1  0
 44 45  1  0
 44 48  1  1
 45 46  1  0
 45 49  1  1
 46 47  1  0
 46 50  1  1
 47 52  1  6
 48 51  1  0
 53 50  1  1
 52 63  1  0
 53 54  1  0
 53 58  1  0
 54 55  1  0
 55 56  1  0
 55 59  1  6
 56 57  1  0
 56 60  1  6
 57 58  1  0
 57 61  1  6
 58 75  1  1
 59 62  1  0
 63 64  1  0
 63 68  1  0
 64 65  1  0
 65 66  1  0
 65 72  1  1
 66 67  1  0
 66 71  1  1
 67 68  1  0
 67 70  1  1
 68 69  1  6
 73 74  2  0
 75 77  1  0
 76 77  2  0
 77 78  1  0
 79 81  1  0
 80 81  2  0
 81 82  1  0
M  END
> <Synonyms>
A-Heptasaccharide

> <Source_Id>
HMDB06611

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A-Heptasaccharide

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(=O)C)[C@H]2O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O
)[C@H](O)[C@H]5NC(=O)C)[C@H]4OC6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13562

> <Molecular_Formula>
C46H78N2O34

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1202.443608

$$$$

  SciTegic01210910592D

 83 88  0  0  1  0            999 V2000
   11.4200   -5.2660    0.0000 O   0  0
    9.9450   -6.1280    0.0000 O   0  0
    8.7640   -3.3380    0.0000 O   0  0
   12.1350   -4.0330    0.0000 O   0  0
   11.4200   -6.0950    0.0000 O   0  0
    7.9950   -3.6320    0.0000 O   0  0
   10.8970   -2.3020    0.0000 O   0  0
    6.4880   -1.5170    0.0000 O   0  0
    6.4190   -4.0330    0.0000 O   0  0
    5.9590   -0.3600    0.0000 O   0  0
   13.4360   -5.9000    0.0000 O   0  0
   10.1920   -8.0340    0.0000 O   0  0
    3.5090   -0.9040    0.0000 O   0  0
   14.4330   -4.9730    0.0000 O   0  0
   11.3680   -8.6150    0.0000 O   0  0
   14.3580   -3.6730    0.0000 O   0  0
   12.6980   -7.9980    0.0000 O   0  0
    5.1610   -4.3390    0.0000 O   0  0
    7.6990   -2.1320    0.0000 O   0  0
    4.9300   -3.2540    0.0000 O   0  0
    3.2800    0.5090    0.0000 O   0  0
    4.2190    0.8640    0.0000 O   0  0
    7.9760   -7.1390    0.0000 O   0  0
   13.4120   -1.9700    0.0000 O   0  0
    1.8780   -1.1640    0.0000 O   0  0
    6.6000    1.5390    0.0000 O   0  0
    0.8360    0.1150    0.0000 O   0  0
    1.4240    1.6570    0.0000 O   0  0
    5.4000   -6.7160    0.0000 O   0  0
    3.7160   -6.3490    0.0000 O   0  0
    2.5320    2.5600    0.0000 O   0  0
    4.5290   -2.4290    0.0000 O   0  0
    6.9430   -5.3510    0.0000 O   0  0
    2.2870   -5.0940    0.0000 O   0  0
    6.9490   -6.8580    0.0000 O   0  0
    8.9060   -5.6890    0.0000 N   0  0
    4.1250   -1.8680    0.0000 N   0  0
   10.7060   -4.8580    0.0000 C   0  0  1  0  0  0
    9.9910   -5.2700    0.0000 C   0  0  1  0  0  0
   10.7060   -4.0330    0.0000 C   0  0  2  0  0  0
    9.2770   -4.8580    0.0000 C   0  0  2  0  0  0
    9.2770   -4.0330    0.0000 C   0  0  1  0  0  0
    9.9910   -3.6200    0.0000 C   0  0
   10.6200   -3.1370    0.0000 C   0  0
   12.1350   -4.8580    0.0000 C   0  0  2  0  0  0
   10.7060   -6.5080    0.0000 C   0  0  2  0  0  0
   12.8490   -5.2700    0.0000 C   0  0  1  0  0  0
   10.7060   -7.3330    0.0000 C   0  0  2  0  0  0
   13.5640   -4.8580    0.0000 C   0  0  2  0  0  0
   11.4200   -7.7450    0.0000 C   0  0  1  0  0  0
   13.5640   -4.0330    0.0000 C   0  0  2  0  0  0
   12.8490   -3.6200    0.0000 C   0  0  1  0  0  0
   12.1350   -7.3330    0.0000 C   0  0  1  0  0  0
   12.1350   -6.5080    0.0000 C   0  0  2  0  0  0
    6.4190   -2.3830    0.0000 C   0  0  1  0  0  0
    7.1330   -3.6200    0.0000 C   0  0  1  0  0  0
    7.1330   -2.7950    0.0000 C   0  0  2  0  0  0
    8.6110   -6.5370    0.0000 C   0  0
    4.8980   -1.3170    0.0000 C   0  0  2  0  0  0
    4.3450   -0.7040    0.0000 C   0  0
    5.7040   -1.1450    0.0000 C   0  0  2  0  0  0
    5.7040   -2.7950    0.0000 C   0  0  2  0  0  0
    4.6000    0.0810    0.0000 C   0  0  1  0  0  0
    5.7040   -3.6200    0.0000 C   0  0  1  0  0  0
    5.4070    0.2530    0.0000 C   0  0  1  0  0  0
   13.0980   -2.7780    0.0000 C   0  0
   12.9820   -6.6420    0.0000 C   0  0
    2.9860   -0.2620    0.0000 C   0  0  2  0  0  0
    8.9940   -7.3220    0.0000 C   0  0
    2.1720   -0.3930    0.0000 C   0  0  1  0  0  0
    6.0780    0.8380    0.0000 C   0  0
    1.6510    0.2460    0.0000 C   0  0  2  0  0  0
    1.9440    1.0170    0.0000 C   0  0  2  0  0  0
    2.7590    1.1490    0.0000 C   0  0  1  0  0  0
    4.7980   -5.1490    0.0000 C   0  0  1  0  0  0
    3.7020   -2.6670    0.0000 C   0  0
    5.3380   -5.8540    0.0000 C   0  0  1  0  0  0
    3.9850   -5.5160    0.0000 C   0  0  1  0  0  0
    3.0530    1.9200    0.0000 C   0  0
    6.1680   -5.7320    0.0000 C   0  0  2  0  0  0
    2.8130   -2.8020    0.0000 C   0  0
    3.1400   -5.2490    0.0000 C   0  0
    6.9830   -5.9910    0.0000 C   0  0
 38  1  1  1
 45  1  1  6
 39  2  1  6
 46  2  1  6
  3  6  1  0
 42  3  1  6
  4 45  1  0
  4 52  1  0
  5 46  1  0
  5 54  1  0
 56  6  1  1
  7 44  1  0
 55  8  1  1
 61  8  1  1
  9 56  1  0
  9 64  1  0
 10 61  1  0
 10 65  1  0
 47 11  1  1
 48 12  1  6
 13 60  1  0
 68 13  1  1
 49 14  1  6
 50 15  1  1
 51 16  1  6
 53 17  1  1
 64 18  1  1
 75 18  1  1
 57 19  1  1
 62 20  1  6
 21 68  1  0
 21 74  1  0
 63 22  1  6
 23 58  2  0
 24 66  1  0
 70 25  1  6
 26 71  1  0
 72 27  1  1
 73 28  1  1
 77 29  1  1
 78 30  1  6
 31 79  1  0
 32 76  2  0
 80 33  1  1
 34 82  1  0
 35 83  2  0
 41 36  1  1
 36 58  1  0
 59 37  1  6
 37 76  1  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
 40 43  1  0
 40 44  1  6
 41 42  1  0
 42 43  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 53  1  0
 51 52  1  0
 52 66  1  6
 53 54  1  0
 54 67  1  1
 55 57  1  0
 55 62  1  0
 56 57  1  0
 58 69  1  0
 59 60  1  0
 59 61  1  0
 60 63  1  0
 62 64  1  0
 63 65  1  0
 65 71  1  1
 68 70  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 79  1  1
 75 77  1  0
 75 78  1  0
 76 81  1  0
 77 80  1  0
 78 82  1  0
 80 83  1  0
M  END
> <Synonyms>
Monofucosyllacto-N-hexaose

> <Source_Id>
HMDB06612

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Monofucosyllacto-N-hexaose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@@H](C[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)OO[C@H]4O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O
)C(O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13563

> <Molecular_Formula>
C46H78N2O35

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1218.438523

$$$$

  SciTegic01210910592D

 78 82  0  0  1  0            999 V2000
    2.9750   -3.5780    0.0000 O   0  0
    2.2600   -3.9900    0.0000 C   0  0  1  0  0  0
    2.2600   -4.8150    0.0000 C   0  0  1  0  0  0
    2.9750   -5.2280    0.0000 C   0  0  1  0  0  0
    3.6890   -4.8150    0.0000 C   0  0  2  0  0  0
    3.6890   -3.9900    0.0000 C   0  0  2  0  0  0
    4.4040   -3.5780    0.0000 O   0  0
    4.4040   -2.7530    0.0000 C   0  0  1  0  0  0
    3.6890   -2.3400    0.0000 C   0  0  2  0  0  0
    5.1180   -2.3400    0.0000 C   0  0  1  0  0  0
    3.6890   -1.5150    0.0000 O   0  0
    2.9750   -2.7530    0.0000 C   0  0  1  0  0  0
    2.4900   -3.4200    0.0000 O   0  0
    2.2600   -2.3400    0.0000 C   0  0
    2.2600   -1.5150    0.0000 O   0  0
    1.5460   -3.5780    0.0000 C   0  0
    1.5460   -5.2280    0.0000 O   0  0
    2.9750   -6.0530    0.0000 O   0  0
    4.4040   -5.2280    0.0000 O   0  0
    1.5460   -2.7530    0.0000 O   0  0
    2.2600   -6.4650    0.0000 C   0  0  1  0  0  0
    2.2600   -7.2900    0.0000 C   0  0  1  0  0  0
    1.5460   -7.7030    0.0000 C   0  0  2  0  0  0
    0.8310   -7.2900    0.0000 C   0  0  1  0  0  0
    0.8310   -6.4650    0.0000 C   0  0  2  0  0  0
    1.5460   -6.0530    0.0000 O   0  0
    0.1170   -6.0530    0.0000 C   0  0
    1.5460   -8.5280    0.0000 O   0  0
    0.1170   -5.2280    0.0000 O   0  0
    2.2600   -8.9400    0.0000 C   0  0
    2.2600   -9.7650    0.0000 C   0  0  2  0  0  0
    2.9750  -10.1780    0.0000 C   0  0  1  0  0  0
    3.6890   -9.7650    0.0000 C   0  0  1  0  0  0
    3.6890   -8.9400    0.0000 C   0  0  1  0  0  0
    2.9750   -8.5280    0.0000 O   0  0
    4.4040   -8.5280    0.0000 C   0  0
    4.4040  -10.1780    0.0000 O   0  0
    2.9750  -11.0030    0.0000 O   0  0
    1.5460  -10.1780    0.0000 O   0  0
    0.1170   -7.7030    0.0000 O   0  0
   -0.5980   -7.2900    0.0000 C   0  0  2  0  0  0
   -0.5980   -6.4650    0.0000 O   0  0
   -1.3120   -6.0530    0.0000 C   0  0  1  0  0  0
   -2.0270   -6.4650    0.0000 C   0  0  1  0  0  0
   -2.0270   -7.2900    0.0000 C   0  0  1  0  0  0
   -1.3120   -7.7030    0.0000 C   0  0  1  0  0  0
   -1.3120   -5.2280    0.0000 C   0  0
   -2.7410   -6.0530    0.0000 O   0  0
   -0.5980   -4.8150    0.0000 O   0  0
   -1.3120   -8.5280    0.0000 O   0  0
   -2.7410   -7.7030    0.0000 O   0  0
   -3.4560   -7.2900    0.0000 C   0  0  1  0  0  0
   -3.7380   -8.0660    0.0000 O   0  0
   -4.5500   -8.2090    0.0000 C   0  0  2  0  0  0
   -5.0800   -7.5770    0.0000 C   0  0  1  0  0  0
   -4.7980   -6.8020    0.0000 C   0  0  2  0  0  0
   -3.9860   -6.6580    0.0000 C   0  0
   -5.3290   -6.1700    0.0000 O   0  0
   -4.8320   -8.9840    0.0000 C   0  0
   -5.6450   -9.1270    0.0000 C   0  0  2  0  0  0
   -6.1750   -8.4950    0.0000 O   0  0
   -4.3020   -9.6160    0.0000 O   0  0
   -5.9270   -9.9030    0.0000 C   0  0
   -6.7400  -10.0460    0.0000 O   0  0
    5.8320   -2.7530    0.0000 C   0  0
    6.5470   -2.3400    0.0000 O   0  0
    5.1180   -1.5150    0.0000 O   0  0
    2.9750   -7.7030    0.0000 N   0  0
    4.4040   -7.7030    0.0000 O   0  0
    3.6890   -8.1150    0.0000 C   0  0
    3.6890   -8.9400    0.0000 C   0  0
   -2.9250   -6.6580    0.0000 C   0  0
   -3.2080   -5.8830    0.0000 O   0  0
   -2.1130   -6.8020    0.0000 O   0  0
   -5.8930   -7.7200    0.0000 N   0  0
   -6.9880   -8.6390    0.0000 O   0  0
   -6.7060   -7.8630    0.0000 C   0  0
   -7.2360   -7.2310    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 16  1  1
  3  4  1  0
  3 17  1  1
  4  5  1  0
  4 18  1  1
  5  6  1  0
  5 19  1  6
  6  7  1  1
  8  7  1  1
  8  9  1  0
  8 10  1  0
  9 11  1  1
  9 12  1  0
 10 65  1  0
 10 67  1  6
 12 13  1  1
 12 14  1  0
 14 15  2  0
 16 20  1  0
 21 18  1  1
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 68  1  6
 23 24  1  0
 23 28  1  1
 24 25  1  0
 24 40  1  6
 25 26  1  0
 25 27  1  1
 27 29  1  0
 28 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 31 39  1  6
 32 33  1  0
 32 38  1  1
 33 34  1  0
 33 37  1  1
 34 35  1  0
 34 36  1  1
 41 40  1  1
 41 42  1  0
 41 46  1  0
 42 43  1  0
 43 44  1  0
 43 47  1  1
 44 45  1  0
 44 48  1  1
 45 46  1  0
 45 51  1  1
 46 50  1  6
 47 49  1  0
 52 51  1  1
 52 53  1  0
 52 57  1  0
 52 72  1  6
 53 54  1  0
 54 55  1  0
 54 59  1  1
 55 56  1  0
 55 75  1  6
 56 57  1  0
 56 58  1  1
 59 60  1  0
 59 62  1  0
 60 61  1  1
 60 63  1  0
 63 64  1  0
 65 66  1  0
 68 70  1  0
 69 70  2  0
 70 71  1  0
 72 73  2  0
 72 74  1  0
 75 77  1  0
 76 77  2  0
 77 78  1  0
M  END
> <Synonyms>
Sialyl Lex penta

> <Source_Id>
HMDB06614

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyl Lex penta

> <Canonical_Smiles>
C[C@@H]1OC(O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(=O)
C)[C@@H](O5)C(O)[C@H](O)CO)C(=O)O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13564

> <Molecular_Formula>
C43H72N2O33

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
33

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1144.401743

$$$$

  SciTegic01210910592D

 93 99  0  0  1  0            999 V2000
    4.2390   -0.0290    0.0000 C   0  0  2  0  0  0
    4.9540   -0.4410    0.0000 O   0  0
    4.9540   -1.2660    0.0000 C   0  0  2  0  0  0
    4.2390   -1.6790    0.0000 C   0  0  2  0  0  0
    3.5250   -1.2660    0.0000 C   0  0  2  0  0  0
    3.5250   -0.4410    0.0000 C   0  0  2  0  0  0
    4.2390    0.7960    0.0000 O   0  0
    3.5250    1.2090    0.0000 C   0  0
    3.5250    2.0340    0.0000 C   0  0  2  0  0  0
    2.8100    2.4460    0.0000 C   0  0  1  0  0  0
    2.0960    2.0340    0.0000 O   0  0
    2.0960    1.2090    0.0000 C   0  0  1  0  0  0
    2.8100    0.7960    0.0000 C   0  0
    2.8100    3.2710    0.0000 O   0  0
    3.5250    3.6840    0.0000 C   0  0
    4.2390    3.2710    0.0000 C   0  0  2  0  0  0
    4.9540    3.6840    0.0000 C   0  0  1  0  0  0
    4.9540    4.5090    0.0000 O   0  0
    4.2390    4.9210    0.0000 C   0  0  1  0  0  0
    3.5250    4.5090    0.0000 C   0  0  2  0  0  0
    5.6680    3.2710    0.0000 O   0  0
    6.3830    3.6840    0.0000 C   0  0  1  0  0  0
    6.3830    4.5090    0.0000 C   0  0  1  0  0  0
    5.6680    4.9210    0.0000 C   0  0  1  0  0  0
    7.0970    3.2710    0.0000 C   0  0  2  0  0  0
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    4.2390    2.4460    0.0000 O   0  0
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    1.3810   -1.6790    0.0000 C   0  0  2  0  0  0
    0.6670   -1.2660    0.0000 C   0  0  2  0  0  0
    0.6670   -0.4410    0.0000 C   0  0  2  0  0  0
    1.3810   -0.0290    0.0000 O   0  0
   -0.0480   -0.0290    0.0000 C   0  0
   -0.0480    0.7960    0.0000 O   0  0
   -0.0480   -1.6790    0.0000 O   0  0
    1.3810   -2.5040    0.0000 O   0  0
    2.4310   -2.0200    0.0000 O   0  0
    4.2390    5.7460    0.0000 C   0  0
    3.5250    6.1590    0.0000 O   0  0
    3.5250    6.9840    0.0000 C   0  0
    2.8100    7.3960    0.0000 C   0  0  1  0  0  0
    2.8100    8.2210    0.0000 C   0  0  2  0  0  0
    3.5250    8.6340    0.0000 C   0  0  1  0  0  0
    4.2390    8.2210    0.0000 C   0  0  2  0  0  0
    4.2390    7.3960    0.0000 O   0  0
    2.0960    8.6340    0.0000 O   0  0
    1.3810    8.2210    0.0000 C   0  0  2  0  0  0
    1.3810    7.3960    0.0000 O   0  0
    0.6670    6.9840    0.0000 C   0  0  2  0  0  0
   -0.0480    7.3960    0.0000 C   0  0  2  0  0  0
   -0.0480    8.2210    0.0000 C   0  0  2  0  0  0
    0.6670    8.6340    0.0000 C   0  0  2  0  0  0
   -0.7620    6.9840    0.0000 O   0  0
   -0.7620    8.6340    0.0000 O   0  0
    4.9540    8.6340    0.0000 C   0  0
    5.6680    8.2210    0.0000 O   0  0
    3.5250    9.4590    0.0000 O   0  0
    4.2390    9.8710    0.0000 C   0  0  1  0  0  0
    4.2390   10.6960    0.0000 C   0  0  1  0  0  0
    4.9540   11.1090    0.0000 C   0  0  2  0  0  0
    5.6680   10.6960    0.0000 C   0  0  2  0  0  0
    5.6680    9.8710    0.0000 C   0  0  2  0  0  0
    4.9540    9.4590    0.0000 O   0  0
    3.5250   11.1090    0.0000 O   0  0
    6.3830    9.4590    0.0000 C   0  0
    6.3830   11.1090    0.0000 O   0  0
    4.9540   11.9340    0.0000 O   0  0
    7.0970    9.8710    0.0000 O   0  0
    7.0970    4.9210    0.0000 O   0  0
    4.8480    5.0080    0.0000 O   0  0
    0.6670    9.4590    0.0000 O   0  0
    1.3810    0.7960    0.0000 C   0  0
    0.6670    1.2090    0.0000 O   0  0
    2.8100    4.9210    0.0000 O   0  0
    4.3450    1.9480    0.0000 N   0  0
    5.6510    2.5290    0.0000 O   0  0
    5.1660    1.8620    0.0000 C   0  0
    5.5010    1.1080    0.0000 C   0  0
    5.6680    5.7460    0.0000 C   0  0
    5.6680    6.5710    0.0000 O   0  0
    5.6680   -1.6790    0.0000 C   0  0
    0.6670    6.1590    0.0000 C   0  0
    2.0960    6.9840    0.0000 N   0  0
    1.3810    5.7460    0.0000 O   0  0
    1.3810    6.5710    0.0000 C   0  0
    0.6670    6.9840    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  3  4  1  0
  3 88  1  1
  4  5  1  0
  4 32  1  1
  5  6  1  0
  5 31  1  1
  6 30  1  6
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 82  1  6
 10 11  1  0
 10 14  1  1
 11 12  1  0
 12 13  1  0
 12 79  1  1
 13 33  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 29  1  6
 17 18  1  0
 17 21  1  1
 18 19  1  0
 19 20  1  0
 19 45  1  1
 20 81  1  1
 22 21  1  1
 22 23  1  0
 22 25  1  0
 23 24  1  0
 23 76  1  1
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 25 26  1  6
 25 27  1  0
 27 28  1  0
 34 33  1  1
 34 35  1  0
 34 39  1  0
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 37 42  1  1
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 79 80  1  0
 82 84  1  0
 83 84  2  0
 84 85  1  0
 86 87  2  0
 90 92  1  0
 91 92  2  0
 92 93  1  0
M  END
> <Synonyms>
Difucosyllactohexaose

> <Source_Id>
HMDB06618

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Difucosyllactohexaose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]4O[C@H](CO)C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O[C@@H]6O[C@@H](C)[C@@H](O)[C@
@H](O)[C@@H]6O)[C@H]4NC(=O)C)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13565

> <Molecular_Formula>
C52H88N2O39

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.496433

$$$$

  SciTegic01210910592D

 93 99  0  0  1  0            999 V2000
    2.9940   -5.6850    0.0000 C   0  0  1  0  0  0
    2.9940   -4.8600    0.0000 O   0  0
    3.7080   -4.4470    0.0000 C   0  0  2  0  0  0
    4.4230   -4.8600    0.0000 C   0  0  1  0  0  0
    4.4230   -5.6850    0.0000 C   0  0  2  0  0  0
    3.7080   -6.0970    0.0000 C   0  0  1  0  0  0
    3.7080   -3.6220    0.0000 O   0  0
    2.9940   -3.2100    0.0000 C   0  0  1  0  0  0
    2.9940   -2.3850    0.0000 C   0  0  1  0  0  0
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    1.5650   -2.3850    0.0000 C   0  0  1  0  0  0
    1.5650   -3.2100    0.0000 O   0  0
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    2.2790   -4.4470    0.0000 C   0  0
    3.7080   -1.9720    0.0000 O   0  0
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 56 57  1  1
 56 88  1  0
 59 80  1  0
 60 61  1  0
 60 65  1  0
 61 62  1  0
 62 63  1  0
 62 67  1  1
 63 64  1  0
 63 68  1  1
 64 65  1  0
 64 69  1  1
 65 66  1  6
 67 79  1  0
 70 71  1  0
 70 75  1  0
 71 72  1  0
 72 73  1  0
 72 87  1  1
 73 74  1  0
 73 76  1  1
 74 75  1  0
 74 77  1  1
 75 78  1  6
 83 85  1  0
 84 85  2  0
 85 86  1  0
 88 89  2  0
 90 92  1  0
 91 92  2  0
 92 93  1  0
M  END
> <Synonyms>
Difucosyllacto-N-hexaose b

> <Source_Id>
HMDB06619

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Difucosyllacto-N-hexaose b

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3[C@@H](O)C(CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]4NC(=O)C)O[C@@H](O[C
@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(=O)C)[C@H]2O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13566

> <Molecular_Formula>
C52H88N2O39

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.496433

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   16.3130   -7.8470    0.0000 O   0  0
   18.4570   -6.6100    0.0000 O   0  0
   15.5990   -6.6100    0.0000 O   0  0
   17.7420   -8.6720    0.0000 O   0  0
   19.8860   -7.4350    0.0000 O   0  0
   16.3130   -6.1970    0.0000 O   0  0
   17.7420   -5.3720    0.0000 O   0  0
   14.8840   -8.6720    0.0000 O   0  0
   13.4560   -7.8470    0.0000 O   0  0
   13.4560   -6.1970    0.0000 O   0  0
   20.6000   -8.6720    0.0000 O   0  0
   21.3150   -6.6100    0.0000 O   0  0
   14.1700   -4.9600    0.0000 O   0  0
   22.7440   -7.4350    0.0000 O   0  0
   22.7440   -9.0850    0.0000 O   0  0
   17.0280   -7.4350    0.0000 C   0  0  1  0  0  0
   17.7420   -7.8470    0.0000 C   0  0  1  0  0  0
   18.4570   -7.4350    0.0000 C   0  0  1  0  0  0
   17.0280   -6.6100    0.0000 C   0  0  1  0  0  0
   15.5990   -7.4350    0.0000 C   0  0  1  0  0  0
   14.8840   -7.8470    0.0000 C   0  0  2  0  0  0
   17.7420   -6.1970    0.0000 C   0  0  2  0  0  0
   14.1700   -7.4350    0.0000 C   0  0  2  0  0  0
   14.1700   -6.6100    0.0000 C   0  0  1  0  0  0
   14.8840   -6.1970    0.0000 C   0  0  1  0  0  0
   19.1710   -7.8470    0.0000 C   0  0
   20.6000   -7.8470    0.0000 C   0  0  1  0  0  0
   21.3150   -7.4350    0.0000 C   0  0  2  0  0  0
   14.8840   -5.3720    0.0000 C   0  0
   22.0290   -7.8470    0.0000 C   0  0  2  0  0  0
   22.0290   -8.6720    0.0000 C   0  0  1  0  0  0
   21.3150   -9.0850    0.0000 C   0  0
   17.0280   -4.9600    0.0000 C   0  0
 16  1  1  6
 20  1  1  6
  2 18  1  0
  2 22  1  0
  3 20  1  0
  3 25  1  0
 17  4  1  1
  5 26  1  0
 27  5  1  6
 19  6  1  6
 22  7  1  1
  7 33  1  0
 21  8  1  1
 23  9  1  1
 24 10  1  6
 11 27  1  0
 11 32  1  0
 28 12  1  1
 13 29  1  0
 30 14  1  1
 31 15  1  6
 16 17  1  0
 16 19  1  0
 17 18  1  0
 18 26  1  6
 19 22  1  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 29  1  1
 27 28  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
Fucosyllactose

> <Source_Id>
HMDB06620

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Fucosyllactose

> <Canonical_Smiles>
CO[C@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O

> <MMDid>
13567

> <Molecular_Formula>
C18H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.174125

$$$$

  SciTegic01210910592D

103110  0  0  1  0            999 V2000
    6.5880   -0.4240    0.0000 O   0  0
    4.4440   -1.6610    0.0000 O   0  0
    7.3020   -1.6610    0.0000 O   0  0
    4.4440   -0.0110    0.0000 O   0  0
    9.4460   -0.4240    0.0000 O   0  0
    3.7300   -0.4240    0.0000 O   0  0
   12.3040   -1.2490    0.0000 O   0  0
   10.8750   -1.2490    0.0000 O   0  0
   12.3040   -3.7240    0.0000 O   0  0
   13.7320   -2.8990    0.0000 O   0  0
    3.0160   -2.4860    0.0000 O   0  0
    5.1590    1.2260    0.0000 O   0  0
    8.7310    0.8140    0.0000 O   0  0
    8.7310   -2.4860    0.0000 O   0  0
    7.3020   -0.0110    0.0000 O   0  0
    1.5860   -1.6610    0.0000 O   0  0
   13.0180   -4.9610    0.0000 O   0  0
   14.4470   -1.6610    0.0000 O   0  0
    6.5880    1.2260    0.0000 O   0  0
    1.5860   -0.0110    0.0000 O   0  0
    1.5860   -2.4860    0.0000 O   0  0
    2.9100    1.3130    0.0000 O   0  0
    3.0160    2.4640    0.0000 O   0  0
    4.4440    3.2890    0.0000 O   0  0
   13.7320   -0.4240    0.0000 O   0  0
   14.2180   -3.0560    0.0000 O   0  0
   15.1620   -3.7240    0.0000 O   0  0
    3.0160   -4.1360    0.0000 O   0  0
    2.3010    1.2260    0.0000 O   0  0
   15.2680   -4.2220    0.0000 O   0  0
   16.5900   -2.8990    0.0000 O   0  0
   15.1620   -5.3740    0.0000 O   0  0
   16.5900   -1.2490    0.0000 O   0  0
    1.5860   -4.9610    0.0000 O   0  0
    7.3020   -2.4860    0.0000 O   0  0
    0.1580   -4.1360    0.0000 O   0  0
   10.8750    1.2260    0.0000 O   0  0
   10.1600    2.4640    0.0000 O   0  0
    9.4460   -2.8990    0.0000 O   0  0
   15.8760   -0.0110    0.0000 O   0  0
    9.8250   -0.7650    0.0000 O   0  0
    8.7310    3.2890    0.0000 O   0  0
   11.5890   -0.0110    0.0000 O   0  0
    5.8730   -2.4860    0.0000 N   0  0
   10.8750   -2.8990    0.0000 N   0  0
    5.1590   -1.2490    0.0000 C   0  0
    5.8730   -1.6610    0.0000 C   0  0
    5.1590   -0.4240    0.0000 C   0  0
    6.5880   -1.2490    0.0000 C   0  0
    5.8730   -0.0110    0.0000 C   0  0
    8.0170   -1.2490    0.0000 C   0  0
    8.7310   -1.6610    0.0000 C   0  0
   12.3040   -2.8990    0.0000 C   0  0
    3.7300   -1.2490    0.0000 C   0  0
    9.4460   -1.2490    0.0000 C   0  0
    8.0170   -0.4240    0.0000 C   0  0
   13.0180   -2.4860    0.0000 C   0  0
   11.5890   -2.4860    0.0000 C   0  0
    3.0160   -1.6610    0.0000 C   0  0
   11.5890   -1.6610    0.0000 C   0  0
    8.7310   -0.0110    0.0000 C   0  0
   13.0180   -1.6610    0.0000 C   0  0
    2.3010   -1.2490    0.0000 C   0  0
    4.4440    0.8140    0.0000 C   0  0
    5.8730    0.8140    0.0000 C   0  0
    2.3010   -0.4240    0.0000 C   0  0
   10.1600   -1.6610    0.0000 C   0  0
    3.0160   -0.0110    0.0000 C   0  0
    3.7300    1.2260    0.0000 C   0  0
    3.7300    2.0510    0.0000 C   0  0
   13.0180   -4.1360    0.0000 C   0  0
   14.4470   -2.4860    0.0000 C   0  0
    4.4440    2.4640    0.0000 C   0  0
    5.1590    2.0510    0.0000 C   0  0
    2.3010   -2.8990    0.0000 C   0  0
   13.7320   -1.2490    0.0000 C   0  0
   13.7320   -3.7240    0.0000 C   0  0
   15.1620   -2.8990    0.0000 C   0  0
    2.3010   -3.7240    0.0000 C   0  0
    3.0160    0.8140    0.0000 C   0  0
   14.4470   -4.1360    0.0000 C   0  0
   15.8760   -2.4860    0.0000 C   0  0
    9.4460    1.2260    0.0000 C   0  0
    6.5880   -2.8990    0.0000 C   0  0
   14.4470   -4.9610    0.0000 C   0  0
   15.8760   -1.6610    0.0000 C   0  0
   13.7320   -5.3740    0.0000 C   0  0
   15.1620   -1.2490    0.0000 C   0  0
    1.5860   -4.1360    0.0000 C   0  0
    0.8720   -3.7240    0.0000 C   0  0
    0.8720   -2.8990    0.0000 C   0  0
    5.8730    2.4640    0.0000 C   0  0
   10.1600    0.8140    0.0000 C   0  0
    9.4460    2.0510    0.0000 C   0  0
   10.1600   -2.4860    0.0000 C   0  0
    6.5880   -3.7240    0.0000 C   0  0
   15.1620   -0.4240    0.0000 C   0  0
   13.7320   -6.1990    0.0000 C   0  0
    0.1580   -2.4860    0.0000 C   0  0
   10.1600   -0.0110    0.0000 C   0  0
    8.7310    2.4640    0.0000 C   0  0
    9.6750   -1.8190    0.0000 C   0  0
   10.8750   -0.4240    0.0000 C   0  0
  1 49  1  0
  1 50  1  0
  2 46  1  0
  2 54  1  0
  3 49  1  0
  3 51  1  0
  4 48  1  0
  4 64  1  0
  5 55  1  0
  5 61  1  0
  6 54  1  0
  6 68  1  0
  7 60  1  0
  7 62  1  0
  8 60  1  0
  8 67  1  0
  9 53  1  0
  9 71  1  0
 10 57  1  0
 10 72  1  0
 11 59  1  0
 11 75  1  0
 12 64  1  0
 12 74  1  0
 13 61  1  0
 13 83  1  0
 14 52  1  0
 15 56  1  0
 16 63  1  0
 17 71  1  0
 17 87  1  0
 18 72  1  0
 18 88  1  0
 19 65  1  0
 20 66  1  0
 21 75  1  0
 21 91  1  0
 22 69  1  0
 23 70  1  0
 24 73  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 85  1  0
 33 86  1  0
 34 89  1  0
 35 84  2  0
 36 90  1  0
 37 93  1  0
 38 94  1  0
 39 95  2  0
 40 97  1  0
 41100  1  0
 42101  1  0
 43103  2  0
 44 47  1  0
 44 84  1  0
 45 58  1  0
 45 95  1  0
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 50 65  1  0
 51 52  1  0
 51 56  1  0
 52 55  1  0
 53 57  1  0
 53 58  1  0
 54 59  1  0
 55 67  1  0
 56 61  1  0
 57 62  1  0
 58 60  1  0
 59 63  1  0
 62 76  1  0
 63 66  1  0
 64 69  1  0
 66 68  1  0
 68 80  1  0
 69 70  1  0
 70 73  1  0
 71 77  1  0
 72 78  1  0
 73 74  1  0
 74 92  1  0
 75 79  1  0
 77 81  1  0
 78 82  1  0
 79 89  1  0
 81 85  1  0
 82 86  1  0
 83 93  1  0
 83 94  1  0
 84 96  1  0
 85 87  1  0
 86 88  1  0
 87 98  1  0
 88 97  1  0
 89 90  1  0
 90 91  1  0
 91 99  1  0
 93100  1  0
 94101  1  0
 95102  1  0
100103  1  0
M  END
> <Synonyms>
Trifucosyllacto-N-hexaose

> <Source_Id>
HMDB06621

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Trifucosyllacto-N-hexaose

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(NC(=O)C)C(OC4C(O)C(COC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(OC7OC(C)C(O)C(O)C7O)C5NC(=O)C)OC(OC(C(O)CO)C(O)C(O)C=O)C4O)OC(CO)C3OC8OC(C)C(O)C(O)C8O)C(O)C(O)C1O

> <MMDid>
13568

> <Molecular_Formula>
C58H98N2O43

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
43

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1510.554343

$$$$

  SciTegic01210910592D

 93 99  0  0  1  0            999 V2000
   -1.5500    6.3900    0.0000 C   0  0  2  0  0  0
   -0.8350    6.8020    0.0000 C   0  0  1  0  0  0
   -0.8350    7.6270    0.0000 O   0  0
   -1.5500    8.0400    0.0000 C   0  0  2  0  0  0
   -2.2640    7.6270    0.0000 C   0  0  2  0  0  0
   -2.2640    6.8020    0.0000 C   0  0  2  0  0  0
   -0.1210    6.3900    0.0000 C   0  0
   -1.5500    5.5640    0.0000 O   0  0
   -2.9790    6.3900    0.0000 O   0  0
   -2.9790    8.0400    0.0000 O   0  0
   -1.5500    8.8640    0.0000 O   0  0
   -0.8350    9.2770    0.0000 C   0  0  1  0  0  0
   -0.8350   10.1020    0.0000 C   0  0  1  0  0  0
   -0.1210   10.5140    0.0000 O   0  0
    0.5940   10.1020    0.0000 C   0  0  1  0  0  0
    0.5940    9.2770    0.0000 C   0  0  1  0  0  0
   -0.1210    8.8640    0.0000 C   0  0  2  0  0  0
   -0.1210    8.0400    0.0000 O   0  0
    1.3080    8.8640    0.0000 O   0  0
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    2.0220   10.1020    0.0000 O   0  0
   -1.5500   10.5140    0.0000 O   0  0
   -1.5500   11.3400    0.0000 C   0  0
   -2.2640   11.7520    0.0000 C   0  0  2  0  0  0
   -2.2640   12.5770    0.0000 C   0  0  1  0  0  0
   -1.5500   12.9900    0.0000 O   0  0
   -0.8350   12.5770    0.0000 C   0  0  1  0  0  0
   -0.8350   11.7520    0.0000 C   0  0  1  0  0  0
   -0.1210   11.3400    0.0000 O   0  0
   -0.1210   12.9900    0.0000 C   0  0
   -2.9790   12.9900    0.0000 O   0  0
    0.5940   12.5770    0.0000 O   0  0
   -2.9790   13.8140    0.0000 C   0  0  1  0  0  0
   -3.6930   14.2270    0.0000 C   0  0  2  0  0  0
   -3.6930   15.0520    0.0000 C   0  0  2  0  0  0
   -2.9790   15.4640    0.0000 O   0  0
   -2.2640   15.0520    0.0000 C   0  0  2  0  0  0
   -2.2640   14.2270    0.0000 C   0  0  2  0  0  0
   -1.5500   13.8140    0.0000 C   0  0
   -4.4080   13.8140    0.0000 O   0  0
   -1.5500   15.4640    0.0000 O   0  0
   -4.4080   15.4640    0.0000 C   0  0
   -1.5500   16.2900    0.0000 C   0  0
   -0.8350   16.7020    0.0000 C   0  0  1  0  0  0
   -2.2640   16.7020    0.0000 C   0  0  1  0  0  0
   -2.9790   16.2900    0.0000 C   0  0
   -3.6930   16.7020    0.0000 O   0  0
   -2.2640   17.5270    0.0000 O   0  0
   -0.1210   16.2900    0.0000 C   0  0  1  0  0  0
   -0.8350   17.5270    0.0000 O   0  0
   -0.1210   15.4640    0.0000 O   0  0
    0.5940   16.7020    0.0000 C   0  0
    1.3080   16.2900    0.0000 O   0  0
   -4.4080   16.2900    0.0000 O   0  0
   -5.1220   16.7020    0.0000 C   0  0  2  0  0  0
   -5.1220   17.5270    0.0000 O   0  0
   -5.8370   17.9400    0.0000 C   0  0  1  0  0  0
   -6.5510   17.5270    0.0000 C   0  0  2  0  0  0
   -6.5510   16.7020    0.0000 C   0  0  1  0  0  0
   -5.8370   16.2900    0.0000 C   0  0  1  0  0  0
   -7.2660   17.9400    0.0000 O   0  0
   -5.8370   18.7640    0.0000 C   0  0
   -7.2660   16.2900    0.0000 O   0  0
   -5.1220   19.1770    0.0000 O   0  0
   -7.2660   18.7640    0.0000 C   0  0  1  0  0  0
   -7.9800   19.1770    0.0000 C   0  0  1  0  0  0
   -7.9800   20.0020    0.0000 C   0  0  2  0  0  0
   -7.2660   20.4140    0.0000 C   0  0  2  0  0  0
   -6.5510   20.0020    0.0000 C   0  0  2  0  0  0
   -6.5510   19.1770    0.0000 O   0  0
   -8.6950   18.7640    0.0000 O   0  0
   -5.8370   20.4140    0.0000 C   0  0
   -7.2660   21.2400    0.0000 O   0  0
   -8.6950   20.4140    0.0000 O   0  0
   -5.8370   21.2400    0.0000 O   0  0
   -7.2660   15.4640    0.0000 C   0  0  2  0  0  0
   -6.5510   15.0520    0.0000 O   0  0
   -6.5510   14.2270    0.0000 C   0  0  2  0  0  0
   -7.2660   13.8140    0.0000 C   0  0  2  0  0  0
   -7.9800   14.2270    0.0000 C   0  0  2  0  0  0
   -7.9800   15.0520    0.0000 C   0  0  2  0  0  0
   -8.6950   15.4640    0.0000 O   0  0
   -8.6950   13.8140    0.0000 O   0  0
   -7.2660   12.9900    0.0000 O   0  0
   -5.8370   13.8140    0.0000 O   0  0
   -5.8370   15.4640    0.0000 N   0  0
   -5.1220   14.2270    0.0000 O   0  0
   -5.8370   14.6400    0.0000 C   0  0
   -6.5510   14.2270    0.0000 C   0  0
   -2.9790   11.3400    0.0000 N   0  0
   -3.6930   10.1020    0.0000 O   0  0
   -3.6930   10.9270    0.0000 C   0  0
   -4.4080   11.3400    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  1
  2  3  1  0
  2  7  1  1
  3  4  1  0
  4  5  1  0
  4 11  1  6
  5  6  1  0
  5 10  1  6
  6  9  1  1
 12 11  1  1
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 12 17  1  0
 13 14  1  0
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 16 19  1  6
 17 18  1  6
 20 21  1  0
 22 23  1  0
 23 24  1  0
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 24 25  1  0
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 25 26  1  0
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 26 27  1  0
 27 28  1  0
 27 30  1  6
 28 29  1  1
 30 32  1  0
 33 31  1  1
 33 34  1  0
 33 38  1  0
 34 35  1  0
 34 40  1  1
 35 36  1  0
 35 42  1  1
 36 37  1  0
 37 38  1  0
 37 41  1  1
 38 39  1  6
 41 43  1  0
 42 54  1  0
 43 44  1  0
 43 45  1  0
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 49 52  1  0
 52 53  2  0
 55 54  1  1
 55 56  1  0
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 56 57  1  0
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 68 73  1  1
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 77 78  1  0
 78 79  1  0
 78 85  1  1
 79 80  1  0
 79 84  1  1
 80 81  1  0
 80 83  1  1
 81 82  1  6
 86 88  1  0
 87 88  2  0
 88 89  1  0
 90 92  1  0
 91 92  2  0
 92 93  1  0
M  END
> <Synonyms>
Difucosyllacto-N-hexaose a

> <Source_Id>
HMDB06622

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Difucosyllacto-N-hexaose a

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](C)[C@H](OC([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@
H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]7O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]7O)[C@H]5NC(=O)C)[C@@H]4O)[C@@H]3NC(=O)C)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13569

> <Molecular_Formula>
C52H88N2O39

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.496433

$$$$

  SciTegic01210910592D

 67 70  0  0  1  0            999 V2000
    2.2590   -6.4610    0.0000 C   0  0  1  0  0  0
    2.2590   -7.2860    0.0000 C   0  0  2  0  0  0
    1.5440   -7.6990    0.0000 C   0  0  2  0  0  0
    0.8300   -7.2860    0.0000 C   0  0  1  0  0  0
    0.8300   -6.4610    0.0000 C   0  0  1  0  0  0
    1.5440   -6.0490    0.0000 O   0  0
    1.5440   -8.5240    0.0000 O   0  0
    2.9730   -7.6990    0.0000 O   0  0
    2.9730   -6.0490    0.0000 C   0  0
    0.1150   -7.6990    0.0000 O   0  0
    0.1150   -6.0490    0.0000 O   0  0
    0.1150   -5.2240    0.0000 C   0  0  1  0  0  0
   -0.5990   -4.8110    0.0000 C   0  0  1  0  0  0
   -0.5990   -3.9860    0.0000 C   0  0  2  0  0  0
    0.1150   -3.5740    0.0000 O   0  0
    0.8300   -3.9860    0.0000 C   0  0  2  0  0  0
    0.8300   -4.8110    0.0000 C   0  0  2  0  0  0
    1.5440   -3.5740    0.0000 O   0  0
   -1.3140   -3.5740    0.0000 C   0  0
   -1.3140   -5.2240    0.0000 O   0  0
   -1.3140   -2.7490    0.0000 O   0  0
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    2.9730   -2.7490    0.0000 C   0  0  2  0  0  0
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   -0.5990   -2.3360    0.0000 O   0  0
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   -2.7430   -3.5740    0.0000 C   0  0  1  0  0  0
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   -2.7430   -6.0490    0.0000 O   0  0
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   -2.7430   -2.7490    0.0000 C   0  0
   -4.1720   -5.2240    0.0000 O   0  0
   -2.0280   -2.3360    0.0000 O   0  0
   -4.8860   -4.8110    0.0000 C   0  0  1  0  0  0
   -5.1680   -5.5870    0.0000 O   0  0
   -5.9810   -5.7300    0.0000 C   0  0  2  0  0  0
   -6.5110   -5.0980    0.0000 C   0  0  1  0  0  0
   -6.2290   -4.3230    0.0000 C   0  0  2  0  0  0
   -5.4160   -4.1790    0.0000 C   0  0
   -6.7590   -3.6910    0.0000 O   0  0
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    1.5440   -5.2240    0.0000 N   0  0
    2.9730   -5.2240    0.0000 O   0  0
    2.2590   -5.6360    0.0000 C   0  0
    2.2590   -6.4610    0.0000 C   0  0
   -7.3240   -5.2410    0.0000 N   0  0
   -8.4180   -6.1600    0.0000 O   0  0
   -8.1360   -5.3840    0.0000 C   0  0
   -8.6660   -4.7520    0.0000 C   0  0
   -4.3560   -4.1790    0.0000 C   0  0
   -4.6380   -3.4040    0.0000 O   0  0
   -3.5430   -4.3230    0.0000 O   0  0
  1  2  1  0
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  1  9  1  1
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  2  8  1  1
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 51 53  1  0
 53 54  1  1
 53 55  1  0
 55 56  1  0
 57 59  1  0
 58 59  2  0
 59 60  1  0
 61 63  1  0
 62 63  2  0
 63 64  1  0
 65 66  2  0
 65 67  1  0
M  END
> <Synonyms>
Sialyl Lex tetra

> <Source_Id>
HMDB06627

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyl Lex tetra

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O4)[C@H](O)[C@H](O)CO)C(=O)O
)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13570

> <Molecular_Formula>
C37H62N2O28

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.348918

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
    5.6020   -0.4820    0.0000 O   0  0
    7.7650   -0.0530    0.0000 O   0  0
    4.7890   -1.4730    0.0000 O   0  0
    6.9780    1.1220    0.0000 O   0  0
    5.7760    4.1250    0.0000 O   0  0
    6.1710    3.4000    0.0000 O   0  0
    4.0730   -3.8530    0.0000 O   0  0
    7.8680   -1.4800    0.0000 O   0  0
    4.9920   -4.5330    0.0000 O   0  0
    9.1610    0.9030    0.0000 O   0  0
    7.7890    3.2400    0.0000 O   0  0
    3.2340   -1.7890    0.0000 O   0  0
    9.0450    2.5120    0.0000 O   0  0
    3.2890    4.2790    0.0000 O   0  0
    5.8690   -3.2720    0.0000 O   0  0
    6.8970    5.2480    0.0000 O   0  0
    4.8060    0.5200    0.0000 O   0  0
    5.7940    7.0000    0.0000 O   0  0
    1.8350   -3.1930    0.0000 O   0  0
    5.0170    1.8320    0.0000 O   0  0
    4.1130    2.4050    0.0000 O   0  0
    8.1850   -3.3060    0.0000 O   0  0
    7.4930    7.4580    0.0000 O   0  0
    4.1960   -6.6940    0.0000 O   0  0
    5.7130   -6.7080    0.0000 O   0  0
    4.2390    7.2800    0.0000 O   0  0
    2.8150   -5.1470    0.0000 O   0  0
    7.3200   -5.9640    0.0000 O   0  0
    1.8260   -6.5930    0.0000 O   0  0
    6.8500   -2.4020    0.0000 N   0  0
    4.2120    5.7070    0.0000 N   0  0
    7.0310   -0.4640    0.0000 C   0  0
    7.0410   -1.2890    0.0000 C   0  0
    6.3320   -1.7110    0.0000 C   0  0
    5.6130   -1.3070    0.0000 C   0  0
    6.3110   -0.0610    0.0000 C   0  0
    4.5630   -2.2770    0.0000 C   0  0
    7.7300    0.7820    0.0000 C   0  0
    4.5960    4.9300    0.0000 C   0  0
    6.8960    1.9430    0.0000 C   0  0
    5.4180    4.8680    0.0000 C   0  0
    8.4000    1.2630    0.0000 C   0  0
    5.3110    3.4430    0.0000 C   0  0
    7.5660    2.4240    0.0000 C   0  0
    8.3180    2.0840    0.0000 C   0  0
    3.7580   -2.4590    0.0000 C   0  0
    4.1310    4.2490    0.0000 C   0  0
    5.1230   -2.8830    0.0000 C   0  0
    4.4880    3.5060    0.0000 C   0  0
    3.5130   -3.2470    0.0000 C   0  0
    4.8780   -3.6710    0.0000 C   0  0
    6.3660    2.5930    0.0000 C   0  0
    6.0660    5.4360    0.0000 C   0  0
    5.6300    0.4670    0.0000 C   0  0
    6.2520    6.3080    0.0000 C   0  0
    2.6600   -3.3140    0.0000 C   0  0
    4.9220    2.6580    0.0000 C   0  0
    4.9210   -5.3990    0.0000 C   0  0
    7.3770   -3.0790    0.0000 C   0  0
    6.8530    6.9220    0.0000 C   0  0
    4.1690   -5.8490    0.0000 C   0  0
    5.6520   -5.8720    0.0000 C   0  0
    3.9040    6.4990    0.0000 C   0  0
    7.2520   -3.9050    0.0000 C   0  0
    3.3080   -5.8180    0.0000 C   0  0
    6.4980   -5.8180    0.0000 C   0  0
    3.1740    6.9000    0.0000 C   0  0
    2.6080   -6.3030    0.0000 C   0  0
  1 35  1  0
  1 36  1  0
  2 32  1  0
  2 38  1  0
  3 35  1  0
  3 37  1  0
  4 38  1  0
  4 40  1  0
  5 41  1  0
  5 43  1  0
  6 43  1  0
  6 52  1  0
  7 50  1  0
  7 51  1  0
  8 33  1  0
  9 51  1  0
  9 58  1  0
 10 42  1  0
 11 44  1  0
 12 46  1  0
 13 45  1  0
 14 47  1  0
 15 48  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 57  2  0
 22 59  2  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  2  0
 27 65  1  0
 28 66  1  0
 29 68  2  0
 30 34  1  0
 30 59  1  0
 31 39  1  0
 31 63  1  0
 32 33  1  0
 32 36  1  0
 33 34  1  0
 34 35  1  0
 36 54  1  0
 37 46  1  0
 37 48  1  0
 38 42  1  0
 39 41  1  0
 39 47  1  0
 40 44  1  0
 40 52  1  0
 41 53  1  0
 42 45  1  0
 43 49  1  0
 43 57  1  0
 44 45  1  0
 46 50  1  0
 47 49  1  0
 48 51  1  0
 50 56  1  0
 53 55  1  0
 55 60  1  0
 58 61  1  0
 58 62  1  0
 59 64  1  0
 61 65  1  0
 62 66  1  0
 63 67  1  0
 65 68  1  0
M  END
> <Synonyms>
Sialyllacto-N-tetraose c

> <Source_Id>
HMDB06631

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyllacto-N-tetraose c

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(=O)C)C(O3)C(O)C(O)CO)C(=O)O)C(O)C(O)C2O)C(CO)OC1OC4C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C4O

> <MMDid>
13571

> <Molecular_Formula>
C37H62N2O29

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.343833

$$$$

  SciTegic01210910592D

 67 70  0  0  1  0            999 V2000
   17.6800   -0.1840    0.0000 C   0  0  2  0  0  0
   18.2200    0.4300    0.0000 C   0  0
   17.9560    1.2110    0.0000 O   0  0
   18.5750   -0.1380    0.0000 C   0  0  1  0  0  0
   16.8540    0.0410    0.0000 O   0  0
   19.3670    0.2980    0.0000 C   0  0
   18.3200   -0.9840    0.0000 O   0  0
   19.6220    1.0830    0.0000 C   0  0  1  0  0  0
   20.4290    1.2540    0.0000 C   0  0  2  0  0  0
   20.9810    0.6400    0.0000 C   0  0
   20.7250   -0.1440    0.0000 C   0  0  2  0  0  0
   19.9180   -0.3150    0.0000 O   0  0
   20.7900    2.0510    0.0000 O   0  0
   18.9630    1.6960    0.0000 N   0  0
   21.5400   -0.3990    0.0000 O   0  0
   21.4320   -1.3380    0.0000 C   0  0
   21.1260   -0.9100    0.0000 C   0  0
   22.4180   -1.5220    0.0000 C   0  0  2  0  0  0
   22.5610   -2.3350    0.0000 C   0  0  1  0  0  0
   21.9290   -2.8640    0.0000 O   0  0
   21.1540   -2.5820    0.0000 C   0  0  1  0  0  0
   21.0110   -1.7690    0.0000 C   0  0  2  0  0  0
   20.2650   -2.1780    0.0000 O   0  0
   20.2720   -2.7380    0.0000 C   0  0
   19.4530   -3.0540    0.0000 O   0  0
   23.3950   -2.5690    0.0000 O   0  0
   23.2360   -1.1870    0.0000 O   0  0
   23.4790   -3.4300    0.0000 C   0  0
   24.2540   -3.7120    0.0000 C   0  0  1  0  0  0
   24.3960   -4.5250    0.0000 C   0  0  2  0  0  0
   23.7640   -5.0550    0.0000 O   0  0
   22.9890   -4.7720    0.0000 C   0  0  2  0  0  0
   22.8460   -3.9600    0.0000 C   0  0  2  0  0  0
   24.8620   -3.1380    0.0000 O   0  0
   25.6610   -3.4650    0.0000 C   0  0
   26.2940   -2.9350    0.0000 C   0  0  2  0  0  0
   27.0680   -3.2180    0.0000 C   0  0  1  0  0  0
   27.2110   -4.0310    0.0000 C   0  0  1  0  0  0
   26.5790   -4.5610    0.0000 C   0  0  1  0  0  0
   25.8040   -4.2780    0.0000 O   0  0
   26.1390   -2.1060    0.0000 O   0  0
   27.7160   -2.6750    0.0000 O   0  0
   28.0100   -4.3070    0.0000 O   0  0
   26.9150   -5.3360    0.0000 C   0  0
   22.5710   -5.5450    0.0000 O   0  0
   22.4270   -6.4040    0.0000 C   0  0  1  0  0  0
   21.7640   -6.9290    0.0000 C   0  0  2  0  0  0
   23.1670   -6.8610    0.0000 C   0  0  1  0  0  0
   23.7150   -7.5280    0.0000 O   0  0
   24.0040   -6.6480    0.0000 C   0  0
   24.7840   -7.0060    0.0000 O   0  0
   20.9290   -6.6480    0.0000 C   0  0  1  0  0  0
   21.9550   -7.7880    0.0000 O   0  0
   20.1660   -7.0610    0.0000 C   0  0
   20.4180   -5.9510    0.0000 O   0  0
   19.3550   -6.7640    0.0000 O   0  0
   21.9560   -4.0840    0.0000 N   0  0
   24.9380   -5.2180    0.0000 C   0  0
   25.5610   -5.8230    0.0000 O   0  0
   17.4360    1.8800    0.0000 C   0  0
   18.2400    2.2320    0.0000 C   0  0
   17.7370    2.9080    0.0000 O   0  0
   20.2760   -1.1200    0.0000 O   0  0
   22.0690   -0.8440    0.0000 O   0  0
   20.2100   -4.3920    0.0000 C   0  0
   21.0730   -4.2160    0.0000 C   0  0
   21.2570   -5.0090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  1  5  1  6
  2  3  1  0
  4  6  1  0
  4  7  1  1
  6  8  1  0
  6 12  1  0
  8  9  1  0
  8 14  1  6
  9 10  1  0
  9 13  1  1
 10 11  1  0
 11 12  1  0
 11 15  1  1
 11 17  1  6
 14 61  1  0
 15 16  1  0
 16 18  1  0
 16 22  1  0
 17 63  2  0
 17 64  1  0
 18 19  1  0
 18 27  1  1
 19 20  1  0
 19 26  1  6
 20 21  1  0
 21 22  1  0
 21 24  1  6
 22 23  1  6
 24 25  1  0
 26 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 29 34  1  6
 30 31  1  0
 30 58  1  1
 31 32  1  0
 32 33  1  0
 32 45  1  1
 33 57  1  6
 34 35  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 36 41  1  1
 37 38  1  0
 37 42  1  6
 38 39  1  0
 38 43  1  6
 39 40  1  0
 39 44  1  6
 46 45  1  6
 46 47  1  0
 46 48  1  0
 47 52  1  0
 47 53  1  1
 48 49  1  6
 48 50  1  0
 50 51  2  0
 52 54  1  0
 52 55  1  1
 54 56  1  0
 57 66  1  0
 58 59  1  0
 60 61  1  0
 61 62  2  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
Sialyl Lea tetra

> <Source_Id>
HMDB06633

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Sialyl Lea tetra

> <Canonical_Smiles>
C[C@@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)[C@H](NC(=O)C)C2O[C@@H]3O[C@H](CO)[C@H](O)C(O[C@@]4(C[C@H](O)[C@@H](NC(=O)C)C(O4)[C@@H](O)[C@H](O)CO)C(=O)O)[C@H]3O)[C@@H](
O)[C@H](O)[C@@H]1O

> <MMDid>
13572

> <Molecular_Formula>
C37H62N2O28

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.348918

$$$$

  SciTegic01210910592D

 83 88  0  0  1  0            999 V2000
    3.6560    1.0830    0.0000 O   0  0
    1.4080    0.9570    0.0000 O   0  0
    4.3960   -0.1980    0.0000 O   0  0
    1.9860    1.9270    0.0000 O   0  0
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   10.1550   -2.5900    0.0000 O   0  0
    3.4110    3.1510    0.0000 O   0  0
   -0.5490   -0.0140    0.0000 O   0  0
    0.0180    0.7550    0.0000 O   0  0
   -0.6980   -1.2450    0.0000 O   0  0
   -1.0780    1.3360    0.0000 O   0  0
    8.2280   -3.3860    0.0000 O   0  0
    0.5010   -2.2600    0.0000 O   0  0
    9.3720   -3.8670    0.0000 O   0  0
   -1.2040    2.8000    0.0000 O   0  0
   11.5680   -3.4380    0.0000 O   0  0
    1.8960   -2.6160    0.0000 O   0  0
   10.6190   -0.1920    0.0000 O   0  0
    3.9330   -2.6380    0.0000 O   0  0
   11.5760   -5.1060    0.0000 O   0  0
   10.1980   -5.9420    0.0000 O   0  0
    8.3270    3.3620    0.0000 O   0  0
    7.1120    4.4590    0.0000 O   0  0
    8.2560    1.1730    0.0000 O   0  0
    8.1200   -5.8410    0.0000 O   0  0
    5.3560    4.9990    0.0000 O   0  0
    5.5480   -2.7240    0.0000 O   0  0
    9.9360    1.9120    0.0000 O   0  0
    3.3260   -0.9820    0.0000 N   0  0
    7.1710   -2.6330    0.0000 N   0  0
    2.2270    1.0830    0.0000 C   0  0
    2.2270    0.2580    0.0000 C   0  0
    2.9420   -0.1540    0.0000 C   0  0
    2.9420    1.4960    0.0000 C   0  0
    3.6560    0.2580    0.0000 C   0  0
    5.0850    0.2580    0.0000 C   0  0
    5.8000   -0.1540    0.0000 C   0  0
    5.0850    1.0830    0.0000 C   0  0
    6.5140    0.2580    0.0000 C   0  0
    1.1320    0.1650    0.0000 C   0  0
    1.1320    2.0020    0.0000 C   0  0
    5.8000    1.4960    0.0000 C   0  0
    3.2050    2.3220    0.0000 C   0  0
    0.3200    0.0220    0.0000 C   0  0
    0.6020    1.3700    0.0000 C   0  0
    7.2810   -0.1370    0.0000 C   0  0
    0.0380   -0.7540    0.0000 C   0  0
    7.9430   -2.2170    0.0000 C   0  0
    9.3720   -2.2170    0.0000 C   0  0
   -0.2100    1.5130    0.0000 C   0  0
    8.6570   -2.6290    0.0000 C   0  0
    7.9430   -1.3920    0.0000 C   0  0
    0.5680   -1.3860    0.0000 C   0  0
    1.3810   -1.2420    0.0000 C   0  0
   -0.4920    2.2880    0.0000 C   0  0
    0.0380    2.9200    0.0000 C   0  0
    9.3720   -1.3920    0.0000 C   0  0
    6.8310    2.9570    0.0000 C   0  0
   10.0860   -3.4540    0.0000 C   0  0
    3.5710   -1.8270    0.0000 C   0  0
    2.0440   -1.8040    0.0000 C   0  0
   10.8010   -3.8670    0.0000 C   0  0
    9.9720   -0.7590    0.0000 C   0  0
   -0.0290    3.7960    0.0000 C   0  0
   10.8010   -4.6920    0.0000 C   0  0
   10.0860   -5.1040    0.0000 C   0  0
    9.3720   -4.6920    0.0000 C   0  0
    7.7030    2.7470    0.0000 C   0  0
    6.5790    3.8060    0.0000 C   0  0
    3.0500   -2.5240    0.0000 C   0  0
    6.3780   -2.9760    0.0000 C   0  0
    8.2580    2.0420    0.0000 C   0  0
    8.6930   -5.2420    0.0000 C   0  0
    5.8880    4.3620    0.0000 C   0  0
    5.5320   -3.0510    0.0000 C   0  0
    9.0770    1.8340    0.0000 C   0  0
  1 41  1  0
  1 42  1  0
  2 38  1  0
  2 47  1  0
  3 42  1  0
  3 43  1  0
  4 38  1  0
  4 48  1  0
  5 46  1  0
  5 49  1  0
  6 47  1  0
  6 61  1  0
  7 48  1  0
  7 63  1  0
  8 53  1  0
  8 59  1  0
  9 49  1  0
  9 65  1  0
 10 59  1  0
 10 64  1  0
 11 44  1  0
 12 45  1  0
 13 56  1  0
 13 66  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 54  1  0
 18 57  1  0
 19 58  1  0
 20 60  1  0
 21 66  1  0
 21 74  1  0
 22 62  1  0
 23 69  1  0
 24 68  1  0
 25 70  1  0
 26 67  2  0
 27 72  1  0
 28 73  1  0
 29 75  1  0
 30 76  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 78  2  0
 35 83  2  0
 36 40  1  0
 36 67  1  0
 37 55  1  0
 37 78  1  0
 38 39  1  0
 38 41  1  0
 39 40  1  0
 40 42  1  0
 41 50  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 45 49  1  0
 46 53  1  0
 47 51  1  0
 48 52  1  0
 51 54  1  0
 52 57  1  0
 54 60  1  0
 55 58  1  0
 55 59  1  0
 56 58  1  0
 56 64  1  0
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 60 61  1  0
 61 68  1  0
 62 63  1  0
 63 71  1  0
 64 70  1  0
 65 75  1  0
 65 76  1  0
 66 69  1  0
 67 77  1  0
 69 72  1  0
 72 73  1  0
 73 74  1  0
 74 80  1  0
 75 79  1  0
 76 81  1  0
 78 82  1  0
 79 83  1  0
M  END
> <Synonyms>
Lacto-N-fucoheptaose

> <Source_Id>
HMDB06643

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-fucoheptaose

> <Canonical_Smiles>
CC1OC(OC2(CC(NC(=O)C)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(=O)C)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC6OC(CO)C(O)C(O)C6O)C(O)C(O)C1O

> <MMDid>
13573

> <Molecular_Formula>
C46H78N2O35

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1218.438523

$$$$

  SciTegic01210910592D

122131  0  0  1  0            999 V2000
   -4.0340   -6.2380    0.0000 C   0  0  2  0  0  0
   -4.7490   -6.6500    0.0000 C   0  0  1  0  0  0
   -4.7490   -7.4750    0.0000 C   0  0  2  0  0  0
   -4.0340   -7.8880    0.0000 C   0  0
   -3.3200   -7.4750    0.0000 O   0  0
   -3.3200   -6.6500    0.0000 C   0  0  2  0  0  0
   -2.6050   -6.2380    0.0000 C   0  0
   -2.6050   -5.4130    0.0000 C   0  0
   -4.0340   -5.4130    0.0000 C   0  0
   -5.4630   -6.2380    0.0000 C   0  0
   -4.0340   -8.7130    0.0000 O   0  0
   -5.4630   -7.8880    0.0000 C   0  0
   -3.3200   -9.1250    0.0000 C   0  0
   -3.3200   -9.9500    0.0000 C   0  0  2  0  0  0
   -2.6050  -10.3630    0.0000 C   0  0
   -1.8910   -9.9500    0.0000 O   0  0
   -1.8910   -9.1250    0.0000 C   0  0  1  0  0  0
   -2.6050   -8.7130    0.0000 C   0  0  2  0  0  0
   -2.6050   -7.8880    0.0000 C   0  0
   -1.1760   -8.7130    0.0000 C   0  0
   -1.1760   -7.8880    0.0000 C   0  0
   -2.6050  -11.1880    0.0000 O   0  0
   -1.8910  -11.6000    0.0000 C   0  0
   -1.1760  -11.1880    0.0000 C   0  0  2  0  0  0
   -0.4620  -11.6000    0.0000 C   0  0
   -0.4620  -12.4250    0.0000 O   0  0
   -1.1760  -12.8380    0.0000 C   0  0  1  0  0  0
   -1.8910  -12.4250    0.0000 C   0  0  2  0  0  0
   -1.1760  -10.3630    0.0000 C   0  0
   -2.6050  -12.8380    0.0000 C   0  0
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    2.3960  -12.4250    0.0000 C   0  0
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    1.6820  -11.1880    0.0000 C   0  0  2  0  0  0
   -1.1760  -13.6630    0.0000 C   0  0
   -0.4620  -14.0750    0.0000 O   0  0
   -0.4620  -14.9000    0.0000 C   0  0
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   -0.4620  -16.5500    0.0000 C   0  0
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   -1.1760  -15.3130    0.0000 C   0  0  1  0  0  0
    0.9670  -16.5500    0.0000 C   0  0
    0.9670  -17.3750    0.0000 C   0  0
   -0.4620  -17.3750    0.0000 O   0  0
   -1.8910  -16.5500    0.0000 C   0  0
   -1.1760  -17.7880    0.0000 C   0  0
   -1.8910  -17.3750    0.0000 O   0  0
   -2.6050  -17.7880    0.0000 C   0  0  1  0  0  0
   -2.6050  -18.6130    0.0000 C   0  0  1  0  0  0
   -1.8910  -19.0250    0.0000 C   0  0  1  0  0  0
   -1.1760  -18.6130    0.0000 C   0  0  1  0  0  0
   -3.3200  -17.3750    0.0000 C   0  0
   -3.3200  -19.0250    0.0000 C   0  0
   -1.8910  -19.8500    0.0000 C   0  0
   -0.4620  -19.0250    0.0000 C   0  0
   -4.0340  -17.7880    0.0000 C   0  0
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    0.2530  -12.8380    0.0000 C   0  0
    2.3960   -9.9500    0.0000 C   0  0
    3.1100  -12.8380    0.0000 O   0  0
    3.1100  -13.6630    0.0000 C   0  0
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    3.8250  -14.9000    0.0000 C   0  0  1  0  0  0
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    5.2540  -14.0750    0.0000 C   0  0
    4.5400  -13.6630    0.0000 O   0  0
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    5.9680  -13.6630    0.0000 O   0  0
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    5.2540  -11.6000    0.0000 C   0  0  2  0  0  0
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    6.6830  -11.6000    0.0000 O   0  0
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    4.5400  -12.8380    0.0000 C   0  0
    7.3970  -12.8380    0.0000 C   0  0
    4.5400  -11.1880    0.0000 C   0  0
    4.5400  -16.1380    0.0000 O   0  0
    5.2540  -16.5500    0.0000 C   0  0
    5.9680  -16.1380    0.0000 O   0  0
    6.6830  -16.5500    0.0000 C   0  0  1  0  0  0
    6.6830  -17.3750    0.0000 C   0  0  1  0  0  0
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   -1.8910  -14.9000    0.0000 N   0  0
   -3.3200  -14.9000    0.0000 O   0  0
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   -4.0340  -10.3630    0.0000 N   0  0
   -4.7490  -11.6000    0.0000 O   0  0
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  1  2  1  0
  1  6  1  0
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  3  4  1  0
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 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 24 29  1  1
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 38  1  6
 28 30  1  6
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 33 62  1  1
 34 35  1  0
 34119  1  6
 35 36  1  0
 35 64  1  0
 36 37  1  0
 37 61  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 45  1  0
 41 42  1  0
 42 43  1  0
 42 46  1  6
 43 44  1  0
 43 48  1  0
 44 45  1  0
 44 49  1  6
 45107  1  1
 46 47  1  0
 48 50  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 52 53  1  0
 52 56  1  1
 53 54  1  0
 53 57  1  1
 54 55  1  0
 54 58  1  1
 55 59  1  6
 56 60  1  0
 61 63  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 71  1  0
 67 68  1  0
 67 72  1  1
 68 69  1  0
 68 84  1  0
 69 70  1  0
 69 73  1  6
 70 71  1  0
 70 74  1  0
 74 75  1  0
 75 76  1  0
 75 80  1  0
 76 77  1  0
 76 81  1  6
 77 78  1  0
 77 83  1  1
 78 79  1  0
 78106  1  0
 79 80  1  0
 80 82  1  6
 84 85  1  0
 85 86  1  0
 85 90  1  0
 86 87  1  0
 87 88  1  0
 87 91  1  6
 88 89  1  0
 88 92  1  6
 89 90  1  0
 89 94  1  0
 90111  1  1
 91 93  1  0
 94 95  1  0
 95 96  1  0
 95100  1  0
 96 97  1  0
 97 98  1  0
 97104  1  6
 98 99  1  0
 98102  1  6
 99100  1  0
 99103  1  6
100101  1  1
104105  1  0
107109  1  0
108109  2  0
109110  1  0
111113  1  0
112113  2  0
113114  1  0
115117  1  0
116117  2  0
117118  1  0
119121  1  0
120121  2  0
121122  1  0
M  END
> <Synonyms>
Lacto-N-decaose

> <Source_Id>
HMDB06650

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-decaose

> <Canonical_Smiles>
CC[C@H]1OC(OC2[C@H](C)[C@@H](NC(=O)C)C(OC[C@H]3OC(OC4[C@H](C)[C@@H](NC(=O)C)C(OCC5OC(OC6[C@@H](C)OC(C)[C@H](C)[C@H]6C)[C@H](C)C(OC7O[C@H](CC)[C@H](C)C(OC8O[C@H](CC)[C@H](C)[C@H](C)[C@H]8C)[C@H]7NC(=O)
C)[C@H]5C)O[C@@H]4CC)[C@H](C)C(OC9O[C@H](CC)[C@H](C)C(OC%10O[C@H](CC)[C@H](C)[C@H](C)[C@H]%10C)[C@H]9NC(=O)C)[C@H]3C)O[C@@H]2CC)[C@H](C)[C@@H](C)[C@H]1C

> <MMDid>
13574

> <Molecular_Formula>
C95H168N4O23

> <H_Count>
168

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1733.209941

$$$$

  SciTegic01210910592D

 93 98  0  0  1  0            999 V2000
    7.8500   -5.0270    0.0000 C   0  0  1  0  0  0
    7.1350   -5.4400    0.0000 C   0  0  1  0  0  0
    7.1350   -6.2650    0.0000 C   0  0  2  0  0  0
    7.8500   -6.6770    0.0000 C   0  0  2  0  0  0
    8.5640   -6.2650    0.0000 C   0  0  2  0  0  0
    8.5640   -5.4400    0.0000 O   0  0
    9.2790   -6.6770    0.0000 C   0  0
    9.9930   -6.2650    0.0000 O   0  0
    7.8500   -7.5020    0.0000 O   0  0
    7.8500   -4.2020    0.0000 O   0  0
    8.5640   -3.7900    0.0000 C   0  0  1  0  0  0
    8.5640   -2.9650    0.0000 C   0  0  1  0  0  0
    9.2790   -4.2020    0.0000 C   0  0  1  0  0  0
    7.8500   -2.5520    0.0000 C   0  0  2  0  0  0
    9.2790   -2.5520    0.0000 O   0  0
    7.8500   -1.7270    0.0000 C   0  0
    7.1350   -2.9650    0.0000 O   0  0
    9.2790   -5.0270    0.0000 C   0  0
    9.9930   -3.7900    0.0000 O   0  0
    9.9930   -5.4400    0.0000 O   0  0
    6.4210   -5.0270    0.0000 O   0  0
    6.4210   -6.6770    0.0000 O   0  0
    6.4210   -7.5020    0.0000 C   0  0
    7.1350   -7.9150    0.0000 O   0  0
    7.1350   -8.7400    0.0000 C   0  0  1  0  0  0
    6.4210   -9.1520    0.0000 C   0  0  2  0  0  0
    5.7060   -8.7400    0.0000 C   0  0  1  0  0  0
    5.7060   -7.9150    0.0000 C   0  0  1  0  0  0
    4.9920   -7.5020    0.0000 N   0  0
    4.9920   -9.1520    0.0000 O   0  0
    6.4210   -9.9770    0.0000 O   0  0
    7.8500   -9.1520    0.0000 C   0  0
    8.5640   -8.7400    0.0000 O   0  0
    7.1350  -10.3900    0.0000 C   0  0  1  0  0  0
    7.1350  -11.2150    0.0000 C   0  0  1  0  0  0
    7.8500  -11.6270    0.0000 C   0  0  2  0  0  0
    8.5640  -11.2150    0.0000 C   0  0  2  0  0  0
    8.5640  -10.3900    0.0000 C   0  0  2  0  0  0
    7.8500   -9.9770    0.0000 O   0  0
    9.2790   -9.9770    0.0000 C   0  0
    9.2790   -9.1520    0.0000 O   0  0
    9.2790  -11.6270    0.0000 O   0  0
    6.4210  -11.6270    0.0000 O   0  0
    7.8500  -12.4520    0.0000 O   0  0
    8.5640  -12.8650    0.0000 C   0  0  2  0  0  0
    9.2790  -12.4520    0.0000 O   0  0
    9.9930  -12.8650    0.0000 C   0  0  1  0  0  0
    9.9930  -13.6900    0.0000 C   0  0  2  0  0  0
    9.2790  -14.1020    0.0000 C   0  0  1  0  0  0
    8.5640  -13.6900    0.0000 C   0  0  1  0  0  0
   10.7080  -12.4520    0.0000 C   0  0
   10.7080  -11.6270    0.0000 O   0  0
    7.8500  -14.1020    0.0000 N   0  0
    9.2790  -14.9270    0.0000 O   0  0
   10.7080  -14.1020    0.0000 O   0  0
   11.4220  -13.6900    0.0000 C   0  0  1  0  0  0
   12.1370  -14.1020    0.0000 C   0  0  1  0  0  0
   12.8510  -13.6900    0.0000 C   0  0  2  0  0  0
   12.8510  -12.8650    0.0000 C   0  0  2  0  0  0
   12.1370  -12.4520    0.0000 C   0  0  2  0  0  0
   11.4220  -12.8650    0.0000 O   0  0
   12.1370  -14.9270    0.0000 O   0  0
   13.5660  -14.1020    0.0000 O   0  0
   13.5660  -12.4520    0.0000 O   0  0
   12.1370  -11.6270    0.0000 C   0  0
   11.4220  -11.2150    0.0000 O   0  0
   14.2800  -13.6900    0.0000 C   0  0  2  0  0  0
   13.7500  -13.0580    0.0000 C   0  0
   14.0320  -12.2830    0.0000 C   0  0  1  0  0  0
   14.8440  -12.1390    0.0000 C   0  0  2  0  0  0
   15.3750  -12.7710    0.0000 C   0  0
   15.0930  -13.5470    0.0000 O   0  0
   14.5620  -14.4650    0.0000 C   0  0
   13.5020  -11.6510    0.0000 O   0  0
   15.1270  -11.3640    0.0000 N   0  0
   16.1870  -12.6280    0.0000 C   0  0  1  0  0  0
   16.7180  -13.2600    0.0000 C   0  0  1  0  0  0
   16.4690  -11.8530    0.0000 O   0  0
   17.5300  -13.1170    0.0000 C   0  0
   16.4350  -14.0350    0.0000 O   0  0
   18.0600  -13.7490    0.0000 O   0  0
    7.1350   -1.3150    0.0000 O   0  0
    4.2780   -8.7400    0.0000 C   0  0
    4.2780   -7.9150    0.0000 C   0  0
    3.5630   -7.5020    0.0000 O   0  0
    8.5640  -15.3400    0.0000 C   0  0
    7.8500  -14.9270    0.0000 C   0  0
    7.1350  -15.3400    0.0000 O   0  0
   14.0320  -15.0970    0.0000 O   0  0
   15.3750  -14.6080    0.0000 O   0  0
   13.7840  -10.8750    0.0000 C   0  0
   14.5960  -10.7320    0.0000 C   0  0
   14.8780   -9.9570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 10  1  6
  2  3  1  0
  2 21  1  1
  3  4  1  0
  3 22  1  6
  4  5  1  0
  4  9  1  6
  5  6  1  0
  5  7  1  6
  7  8  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  1
 13 18  1  0
 13 19  1  6
 14 16  1  0
 14 17  1  1
 16 82  2  0
 18 20  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 32  1  6
 26 27  1  0
 26 31  1  1
 27 28  1  0
 27 30  1  6
 28 29  1  1
 29 84  1  0
 34 31  1  6
 32 33  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 43  1  1
 36 37  1  0
 36 44  1  6
 37 38  1  0
 37 42  1  6
 38 39  1  0
 38 40  1  6
 40 41  1  0
 45 44  1  6
 45 46  1  0
 45 50  1  0
 46 47  1  0
 47 48  1  0
 47 51  1  6
 48 49  1  0
 48 55  1  1
 49 50  1  0
 49 54  1  6
 50 53  1  1
 51 52  1  0
 53 87  1  0
 56 55  1  6
 56 57  1  0
 56 61  1  0
 57 58  1  0
 57 62  1  1
 58 59  1  0
 58 63  1  6
 59 60  1  0
 59 64  1  6
 60 61  1  0
 60 65  1  6
 67 63  1  6
 65 66  1  0
 67 68  1  0
 67 72  1  0
 67 73  1  1
 68 69  1  0
 69 70  1  0
 69 74  1  6
 70 71  1  0
 70 75  1  1
 71 72  1  0
 71 76  1  0
 73 89  2  0
 73 90  1  0
 75 92  1  0
 76 77  1  0
 76 78  1  6
 77 79  1  0
 77 80  1  1
 79 81  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  2  0
 91 92  1  0
 92 93  2  0
M  END
> <Synonyms>
O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O
-b-D-galactopyranosyl-(1->4)- D-Gluc

> <Source_Id>
HMDB06668

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O
-b-D-galactopyranosyl-(1->4)- D-Gluc

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)C(O3)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C
@@H](NC(=O)C)C(O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]6O)O[C@@H]5CO)[C@@H]4O

> <MMDid>
13575

> <Molecular_Formula>
C51H85N3O39

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
3

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1363.476032

$$$$

  SciTegic01210910592D

103109  0  0  1  0            999 V2000
    9.9300  -11.9340    0.0000 C   0  0  1  0  0  0
   10.6440  -12.3470    0.0000 C   0  0  2  0  0  0
   10.6440  -13.1720    0.0000 C   0  0  2  0  0  0
    9.9300  -13.5840    0.0000 O   0  0
    9.2150  -13.1720    0.0000 C   0  0  2  0  0  0
    9.2150  -12.3470    0.0000 C   0  0  2  0  0  0
    8.5010  -11.9340    0.0000 O   0  0
    9.9300  -11.1090    0.0000 O   0  0
   11.3590  -11.9340    0.0000 O   0  0
   11.3590  -13.5840    0.0000 C   0  0
   12.0730  -13.1720    0.0000 O   0  0
   12.7880  -13.5840    0.0000 C   0  0  2  0  0  0
   13.6000  -13.7280    0.0000 C   0  0
   13.8820  -14.5030    0.0000 C   0  0  1  0  0  0
   13.3520  -15.1350    0.0000 C   0  0  2  0  0  0
   12.5400  -14.9920    0.0000 C   0  0
   12.2570  -14.2160    0.0000 O   0  0
   13.0700  -12.8090    0.0000 C   0  0
   14.6950  -14.6460    0.0000 O   0  0
   13.6340  -15.9100    0.0000 N   0  0
   12.0090  -15.6240    0.0000 C   0  0  1  0  0  0
   12.2920  -16.3990    0.0000 C   0  0  1  0  0  0
   11.1970  -15.4800    0.0000 O   0  0
   13.1040  -16.5420    0.0000 C   0  0
   11.7610  -17.0310    0.0000 O   0  0
   13.3860  -17.3170    0.0000 O   0  0
    8.5010  -13.5840    0.0000 O   0  0
    8.5010  -14.4090    0.0000 C   0  0  1  0  0  0
    9.2150  -14.8220    0.0000 C   0  0  1  0  0  0
    9.2150  -15.6470    0.0000 C   0  0  2  0  0  0
    8.5010  -16.0590    0.0000 C   0  0  1  0  0  0
    7.7860  -15.6470    0.0000 O   0  0
    7.7860  -14.8220    0.0000 C   0  0  2  0  0  0
    7.0720  -14.4090    0.0000 C   0  0
    7.0720  -13.5840    0.0000 O   0  0
    8.5010  -16.8840    0.0000 O   0  0
    7.7860  -17.2970    0.0000 C   0  0  1  0  0  0
    9.9300  -16.0590    0.0000 N   0  0
    9.9300  -14.4090    0.0000 O   0  0
    7.7860  -18.1220    0.0000 C   0  0  2  0  0  0
    7.0720  -18.5340    0.0000 C   0  0  2  0  0  0
    6.3580  -18.1220    0.0000 O   0  0
    6.3580  -17.2970    0.0000 C   0  0  2  0  0  0
    7.0720  -16.8840    0.0000 C   0  0  2  0  0  0
    7.0720  -16.0590    0.0000 O   0  0
    5.6430  -16.8840    0.0000 O   0  0
    4.9290  -17.2970    0.0000 C   0  0  2  0  0  0
    4.9290  -18.1220    0.0000 C   0  0  1  0  0  0
    4.2140  -16.8840    0.0000 C   0  0  1  0  0  0
    5.6430  -18.5340    0.0000 C   0  0
    4.2140  -18.5340    0.0000 O   0  0
    5.6430  -19.3590    0.0000 O   0  0
    4.2140  -16.0590    0.0000 C   0  0  2  0  0  0
    3.5000  -17.2970    0.0000 O   0  0
    3.5000  -15.6470    0.0000 C   0  0
    4.9290  -15.6470    0.0000 O   0  0
    7.0720  -19.3590    0.0000 C   0  0
    7.7860  -19.7720    0.0000 O   0  0
    7.7860  -20.5970    0.0000 C   0  0
    8.5010  -21.0090    0.0000 O   0  0
    8.5010  -21.8340    0.0000 C   0  0  1  0  0  0
    7.7860  -22.2470    0.0000 C   0  0  2  0  0  0
    7.0720  -21.8340    0.0000 C   0  0  1  0  0  0
    7.0720  -21.0090    0.0000 C   0  0  1  0  0  0
    6.3580  -20.5970    0.0000 N   0  0
    9.2150  -22.2470    0.0000 C   0  0
    9.9300  -21.8340    0.0000 O   0  0
    7.7860  -23.0720    0.0000 O   0  0
    8.5010  -23.4840    0.0000 C   0  0  1  0  0  0
    9.2150  -23.0720    0.0000 C   0  0  1  0  0  0
    9.9300  -23.4840    0.0000 C   0  0  2  0  0  0
    9.9300  -24.3090    0.0000 C   0  0  2  0  0  0
    9.2150  -24.7220    0.0000 C   0  0  2  0  0  0
    8.5010  -24.3090    0.0000 O   0  0
    9.7000  -22.4040    0.0000 O   0  0
   10.6440  -23.0720    0.0000 O   0  0
   10.6440  -24.7220    0.0000 O   0  0
    9.2150  -25.5470    0.0000 C   0  0
    6.3580  -22.2470    0.0000 O   0  0
    6.3580  -23.0720    0.0000 C   0  0  2  0  0  0
    8.5010  -25.9590    0.0000 O   0  0
    7.0720  -23.4840    0.0000 O   0  0
    7.0720  -24.3090    0.0000 C   0  0  2  0  0  0
    6.3580  -24.7220    0.0000 C   0  0  2  0  0  0
    5.6430  -24.3090    0.0000 C   0  0  2  0  0  0
    5.6430  -23.4840    0.0000 C   0  0  2  0  0  0
    4.9290  -23.0720    0.0000 O   0  0
    4.9290  -24.7220    0.0000 O   0  0
    6.3580  -25.5470    0.0000 O   0  0
    7.7860  -24.7220    0.0000 C   0  0
   13.8820  -12.6660    0.0000 O   0  0
   12.5400  -12.1770    0.0000 O   0  0
   14.9770  -15.4210    0.0000 C   0  0
   14.4470  -16.0530    0.0000 C   0  0
   14.7290  -16.8280    0.0000 O   0  0
   10.6440  -14.8220    0.0000 C   0  0
   10.6440  -15.6470    0.0000 C   0  0
   11.3590  -16.0590    0.0000 O   0  0
    4.9290  -20.5970    0.0000 C   0  0
    5.6430  -21.0090    0.0000 C   0  0
    5.6430  -21.8340    0.0000 O   0  0
    8.5010  -18.5340    0.0000 O   0  0
    3.5000  -14.8220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  1
  2  3  1  0
  2  9  1  1
  3  4  1  0
  3 10  1  1
  4  5  1  0
  5  6  1  0
  5 27  1  1
  6  7  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12 17  1  0
 12 18  1  1
 13 14  1  0
 14 15  1  0
 14 19  1  6
 15 16  1  0
 15 20  1  1
 16 17  1  0
 16 21  1  0
 18 91  2  0
 18 92  1  0
 20 94  1  0
 21 22  1  0
 21 23  1  1
 22 24  1  0
 22 25  1  1
 24 26  1  0
 28 27  1  1
 28 29  1  0
 28 33  1  0
 29 30  1  0
 29 39  1  6
 30 31  1  0
 30 38  1  1
 31 32  1  0
 31 36  1  6
 32 33  1  0
 33 34  1  6
 34 35  1  0
 37 36  1  1
 37 40  1  0
 37 44  1  0
 38 97  1  0
 40 41  1  0
 40102  1  1
 41 42  1  0
 41 57  1  1
 42 43  1  0
 43 44  1  0
 43 46  1  1
 44 45  1  6
 47 46  1  6
 47 48  1  0
 47 49  1  0
 48 50  1  0
 48 51  1  1
 49 53  1  0
 49 54  1  6
 50 52  1  0
 53 55  1  0
 53 56  1  6
 55103  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 64  1  0
 60 61  1  0
 61 62  1  0
 61 66  1  6
 62 63  1  0
 62 68  1  1
 63 64  1  0
 63 79  1  6
 64 65  1  1
 65100  1  0
 66 67  1  0
 69 68  1  1
 69 70  1  0
 69 74  1  0
 70 71  1  0
 70 75  1  6
 71 72  1  0
 71 76  1  1
 72 73  1  0
 72 77  1  1
 73 74  1  0
 73 78  1  1
 78 81  1  0
 80 79  1  6
 80 82  1  0
 80 86  1  0
 82 83  1  0
 83 84  1  0
 83 90  1  1
 84 85  1  0
 84 89  1  1
 85 86  1  0
 85 88  1  1
 86 87  1  6
 93 94  1  0
 94 95  2  0
 96 97  1  0
 97 98  2  0
 99100  1  0
100101  2  0
M  END
> <Synonyms>
O-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]-2-(acetyla
mino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-O-b-D-mannopyr

> <Source_Id>
HMDB06669

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
O-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]-2-(acetyla
mino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-O-b-D-mannopyr

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(=O)C)C(O6)[C@H](O)[C@
H](O)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13576

> <Molecular_Formula>
C57H95N3O43

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
3

> <O_Count>
43

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1509.533942

$$$$

  SciTegic01210910592D

 98103  0  0  1  0            999 V2000
    7.8360    0.4210    0.0000 O   0  0
    5.6240    1.6260    0.0000 O   0  0
    6.3930   -0.4240    0.0000 O   0  0
    6.3820    2.9010    0.0000 O   0  0
    8.4820   -0.8490    0.0000 O   0  0
    6.3520   -2.1290    0.0000 O   0  0
    3.9720    1.1210    0.0000 O   0  0
    6.0280   -3.6760    0.0000 O   0  0
    2.9500   -0.2440    0.0000 O   0  0
    5.6240   -1.6740    0.0000 O   0  0
    6.2360   -1.1260    0.0000 O   0  0
    4.1950    4.1010    0.0000 O   0  0
    8.5130   -2.5860    0.0000 O   0  0
    3.3330    3.5580    0.0000 O   0  0
    8.4810   -3.7590    0.0000 O   0  0
    6.4390    4.4230    0.0000 O   0  0
    4.2140    2.3510    0.0000 O   0  0
    4.5250    0.4280    0.0000 O   0  0
    2.4700    2.1620    0.0000 O   0  0
    3.4740   -1.4080    0.0000 O   0  0
    6.6380   -5.7960    0.0000 O   0  0
    3.6340   -2.3700    0.0000 O   0  0
   10.2250   -1.8660    0.0000 O   0  0
    0.6160   -0.8620    0.0000 O   0  0
    5.1670   -3.8170    0.0000 O   0  0
    4.8700   -4.5170    0.0000 O   0  0
    4.9480   -2.4040    0.0000 O   0  0
    3.4490   -0.6630    0.0000 O   0  0
    5.5770    6.1280    0.0000 O   0  0
    9.3100    2.6680    0.0000 O   0  0
    2.1480   -1.8240    0.0000 O   0  0
    5.0370    0.1070    0.0000 O   0  0
    4.1730   -6.0120    0.0000 O   0  0
    1.6150    5.2620    0.0000 O   0  0
    0.4780   -2.9630    0.0000 O   0  0
    0.8980    4.0570    0.0000 O   0  0
    9.3160   -4.4250    0.0000 O   0  0
   -0.3900    1.7300    0.0000 O   0  0
    3.6520    5.9400    0.0000 O   0  0
    0.7430    2.5880    0.0000 O   0  0
    1.9470    7.2020    0.0000 O   0  0
    7.8940    1.9260    0.0000 N   0  0
    7.9150   -4.8960    0.0000 N   0  0
    0.9800    0.8600    0.0000 N   0  0
    7.0520    0.8010    0.0000 C   0  0  1  0  0  0
    6.3380    0.3880    0.0000 C   0  0  1  0  0  0
    7.0520    1.6260    0.0000 C   0  0  2  0  0  0
    5.6240    0.8010    0.0000 C   0  0  1  0  0  0
    6.3380    2.0380    0.0000 C   0  0  1  0  0  0
    7.7670   -0.4370    0.0000 C   0  0  2  0  0  0
    7.0520   -1.6740    0.0000 C   0  0  2  0  0  0
    7.0520   -0.8490    0.0000 C   0  0  1  0  0  0
    7.7670   -2.0870    0.0000 C   0  0  2  0  0  0
    4.8610    1.2680    0.0000 C   0  0
    5.6240    3.2760    0.0000 C   0  0
    8.4820   -1.6740    0.0000 C   0  0  1  0  0  0
    6.3380   -2.9120    0.0000 C   0  0  1  0  0  0
    5.6240   -0.8490    0.0000 C   0  0  2  0  0  0
    7.3520   -4.2140    0.0000 C   0  0  1  0  0  0
    6.5350   -4.3270    0.0000 C   0  0  2  0  0  0
    7.1550   -2.7980    0.0000 C   0  0
    3.4800    0.3880    0.0000 C   0  0  1  0  0  0
    7.6620   -3.4490    0.0000 C   0  0  2  0  0  0
    5.6240    4.1010    0.0000 C   0  0  2  0  0  0
    4.9090    2.8630    0.0000 C   0  0  2  0  0  0
    1.8550    0.6750    0.0000 C   0  0  1  0  0  0
    2.1370   -0.1010    0.0000 C   0  0  2  0  0  0
    3.1980    1.1630    0.0000 C   0  0
    4.9090   -0.4370    0.0000 C   0  0
    2.3860    1.3070    0.0000 C   0  0  2  0  0  0
    4.9090    4.5130    0.0000 C   0  0  1  0  0  0
    4.1950    3.2760    0.0000 C   0  0  1  0  0  0
    4.1950   -0.8490    0.0000 C   0  0  1  0  0  0
    6.1650   -5.1200    0.0000 C   0  0  1  0  0  0
    4.1950   -1.6740    0.0000 C   0  0  1  0  0  0
    4.9090   -2.0870    0.0000 C   0  0  2  0  0  0
    9.3670   -1.7290    0.0000 C   0  0
    1.4560   -0.6850    0.0000 C   0  0  1  0  0  0
    5.4650   -3.0470    0.0000 C   0  0
    8.7750    1.9850    0.0000 C   0  0
    5.3430   -5.1920    0.0000 C   0  0  1  0  0  0
    4.1480   -0.1410    0.0000 C   0  0
    5.1840    5.3480    0.0000 C   0  0
    1.3280   -1.5550    0.0000 C   0  0  1  0  0  0
    4.4710   -2.8610    0.0000 C   0  0
    2.5770    4.0550    0.0000 C   0  0  1  0  0  0
    9.4360    1.4150    0.0000 C   0  0
    4.9940   -5.9400    0.0000 C   0  0
    8.7820   -5.0540    0.0000 C   0  0
    2.4170    4.9300    0.0000 C   0  0  1  0  0  0
    1.1320   -2.4000    0.0000 C   0  0
    1.7110    3.8350    0.0000 C   0  0  1  0  0  0
    0.1070    1.0160    0.0000 C   0  0
    2.8170    5.7110    0.0000 C   0  0  2  0  0  0
    9.0600   -5.8310    0.0000 C   0  0
    1.4830    3.0090    0.0000 C   0  0
   -0.6300    0.5510    0.0000 C   0  0
    2.4780    6.5230    0.0000 C   0  0
 45  1  1  1
 50  1  1  6
  2 48  1  0
  2 49  1  0
 46  3  1  6
 58  3  1  6
 49  4  1  1
  4 55  1  0
  5 50  1  0
  5 56  1  0
 51  6  1  6
 57  6  1  6
  7 54  1  0
 62  7  1  1
  8 57  1  0
 60  8  1  6
  9 62  1  0
  9 67  1  0
 10 58  1  0
 10 76  1  0
 52 11  1  1
 12 71  1  0
 12 72  1  0
 53 13  1  6
 72 14  1  6
 86 14  1  6
 63 15  1  6
 64 16  1  6
 65 17  1  1
 18 69  1  0
 70 19  1  1
 73 20  1  1
 74 21  1  6
 75 22  1  1
 23 77  1  0
 78 24  1  1
 25 79  1  0
 81 26  1  1
 27 79  2  0
 28 82  1  0
 29 83  1  0
 30 80  2  0
 84 31  1  6
 32 82  2  0
 33 88  1  0
 90 34  1  6
 35 91  1  0
 92 36  1  1
 37 89  2  0
 38 93  2  0
 94 39  1  6
 40 96  1  0
 41 98  2  0
 47 42  1  6
 42 80  1  0
 59 43  1  1
 43 89  1  0
 66 44  1  6
 44 93  1  0
 45 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 54  1  1
 50 52  1  0
 51 52  1  0
 51 53  1  0
 53 56  1  0
 55 64  1  0
 55 65  1  0
 56 77  1  6
 57 61  1  0
 57 79  1  1
 58 69  1  0
 59 60  1  0
 59 63  1  0
 60 74  1  0
 61 63  1  0
 62 68  1  0
 62 82  1  6
 64 71  1  0
 65 72  1  0
 66 67  1  0
 66 70  1  0
 67 78  1  1
 68 70  1  0
 69 73  1  0
 71 83  1  6
 73 75  1  0
 74 81  1  0
 75 76  1  0
 76 85  1  1
 78 84  1  0
 80 87  1  0
 81 88  1  0
 84 91  1  0
 86 90  1  0
 86 92  1  0
 89 95  1  0
 90 94  1  0
 92 96  1  0
 93 97  1  0
 94 98  1  0
M  END
> <Synonyms>
Disialyllacto-N-fucopentaose II

> <Source_Id>
HMDB06676

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Disialyllacto-N-fucopentaose II

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)O)O[C@@H](OC4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]4O)[C@H](NC(=O)C)
[C@H]2O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O6)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]5O)C(O)[C@H](O)[C@@H]1O

> <MMDid>
13577

> <Molecular_Formula>
C54H89N3O41

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
3

> <O_Count>
41

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1435.497162

$$$$

  SciTegic01210910592D

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    3.6440   -0.5610    0.0000 O   0  0
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    1.8680    0.2390    0.0000 O   0  0
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    2.2180    1.3660    0.0000 O   0  0
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   -1.7070   -1.7790    0.0000 N   0  0
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    8.6450   -0.1480    0.0000 C   0  0
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    8.4250    0.7010    0.0000 C   0  0
    8.2530    1.5210    0.0000 O   0  0
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    5.9890    0.6920    0.0000 C   0  0
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    4.3580    2.3270    0.0000 O   0  0
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    3.4570    3.2060    0.0000 C   0  0
    2.9300    3.8650    0.0000 C   0  0
    2.7000    2.7860    0.0000 O   0  0
    2.1540    4.2870    0.0000 C   0  0
    3.3550    4.6040    0.0000 O   0  0
    1.3770    4.5650    0.0000 O   0  0
    5.0410    4.4650    0.0000 N   0  0
    6.5740    3.5280    0.0000 O   0  0
    8.7560   -2.6630    0.0000 O   0  0
   10.2090   -1.5310    0.0000 O   0  0
   10.9870   -1.1540    0.0000 C   0  0
   11.2920   -2.0010    0.0000 C   0  0
   11.1240   -0.2720    0.0000 C   0  0
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   11.8070    0.2210    0.0000 O   0  0
   10.4570    1.3020    0.0000 O   0  0
   11.1850   -2.8860    0.0000 C   0  0
   12.0840   -1.6370    0.0000 O   0  0
   11.5870   -3.6720    0.0000 C   0  0
   10.4580   -3.3790    0.0000 O   0  0
   12.9320   -1.7980    0.0000 C   0  0
   13.6460   -1.3860    0.0000 C   0  0
   14.3610   -1.7980    0.0000 C   0  0
   14.3610   -2.6230    0.0000 C   0  0
   13.6460   -3.0360    0.0000 C   0  0
   12.9320   -2.6230    0.0000 O   0  0
   13.7840   -3.8940    0.0000 C   0  0
   13.7290   -0.5210    0.0000 O   0  0
   15.1270   -1.3760    0.0000 O   0  0
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    1.4840   -0.9550    0.0000 O   0  0
    0.6390    0.4220    0.0000 O   0  0
   -2.2250   -0.3160    0.0000 C   0  0
   -2.3300   -1.1760    0.0000 C   0  0
   -3.1740   -1.3590    0.0000 O   0  0
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    7.1580   -3.6600    0.0000 O   0  0
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    4.8930    5.3550    0.0000 C   0  0
    4.1400    5.7960    0.0000 O   0  0
   11.9110   -4.4780    0.0000 O   0  0
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 93 94  2  0
M  END
> <Synonyms>
Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc

> <Source_Id>
HMDB06677

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc

> <Canonical_Smiles>
CC1OC(OC(C(O)C=O)C(OC2OC(CO)C(O)C(OC3OC(COC4CC(O)C(NC(=O)C)C(O4)C(O)C(O)CO)C(O)C(OC5OC(CO)C(O)C(OC6(CC(O)C(NC(=O)C)C(O6)C(O)C(O)CO)C(=O)O)C5O)C3NC(=O)C)C2O)C(O)CO)C(O)C(O)C1O

> <MMDid>
13578

> <Molecular_Formula>
C53H89N3O39

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
3

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1391.507332

$$$$

  SciTegic01210910592D

113119  0  0  1  0            999 V2000
   10.1990   -1.1480    0.0000 O   0  0
   12.3420    0.0890    0.0000 O   0  0
   13.0560   -1.1480    0.0000 O   0  0
    7.3410   -1.1480    0.0000 O   0  0
    9.4840    0.0890    0.0000 O   0  0
    5.8140   -0.5930    0.0000 O   0  0
   10.9130    1.7390    0.0000 O   0  0
   15.2000    0.0890    0.0000 O   0  0
   10.1990    0.5010    0.0000 O   0  0
   11.1950    3.3390    0.0000 O   0  0
    8.7700   -1.9740    0.0000 O   0  0
    7.3410    0.5010    0.0000 O   0  0
   14.4860    1.3260    0.0000 O   0  0
   15.9140   -1.9740    0.0000 O   0  0
   14.4860   -1.9740    0.0000 O   0  0
   13.0560    0.5010    0.0000 O   0  0
    7.4050    1.3030    0.0000 O   0  0
   17.3430   -1.9740    0.0000 O   0  0
   18.7720   -3.6240    0.0000 O   0  0
    8.7580    2.9090    0.0000 O   0  0
    4.4370    1.1010    0.0000 O   0  0
    8.0550    1.7390    0.0000 O   0  0
   10.4170    5.3780    0.0000 O   0  0
   17.3430   -4.4480    0.0000 O   0  0
    6.8740   -2.1430    0.0000 O   0  0
   18.0580   -4.8610    0.0000 O   0  0
    4.4710   -1.0820    0.0000 O   0  0
    5.5320   -1.6540    0.0000 O   0  0
   12.2560    3.0530    0.0000 O   0  0
   12.2900    4.2580    0.0000 O   0  0
   13.0560   -1.9740    0.0000 O   0  0
   12.0080    1.6460    0.0000 O   0  0
   18.7720   -1.1480    0.0000 O   0  0
    2.8460   -0.7950    0.0000 O   0  0
   20.2010   -4.4480    0.0000 O   0  0
   16.6290    1.7390    0.0000 O   0  0
   15.9140    2.9760    0.0000 O   0  0
   20.2010   -6.0980    0.0000 O   0  0
   18.7720   -6.9240    0.0000 O   0  0
    6.0280    2.9970    0.0000 O   0  0
   12.8540    5.8080    0.0000 O   0  0
    8.2280    3.5410    0.0000 O   0  0
   15.5790   -0.2520    0.0000 O   0  0
   14.4860    3.8020    0.0000 O   0  0
   17.3430   -6.9240    0.0000 O   0  0
   15.2000   -2.3860    0.0000 O   0  0
   17.3430    0.5010    0.0000 O   0  0
   11.6280   -1.9740    0.0000 N   0  0
    5.7800    1.5900    0.0000 N   0  0
    9.3220    4.4600    0.0000 N   0  0
   15.9140   -3.6240    0.0000 N   0  0
   10.9130   -0.7360    0.0000 C   0  0
   11.6280   -1.1480    0.0000 C   0  0
   10.9130    0.0890    0.0000 C   0  0
   12.3420   -0.7360    0.0000 C   0  0
   11.6280    0.5010    0.0000 C   0  0
    8.0550   -0.7360    0.0000 C   0  0
    9.4840   -0.7360    0.0000 C   0  0
    8.7700   -1.1480    0.0000 C   0  0
   13.7710   -0.7360    0.0000 C   0  0
    8.0550    0.0890    0.0000 C   0  0
    6.6260   -0.7360    0.0000 C   0  0
   14.4860   -1.1480    0.0000 C   0  0
    8.7700    0.5010    0.0000 C   0  0
    6.0620    0.8140    0.0000 C   0  0
    5.5320    0.1820    0.0000 C   0  0
    7.1570   -0.1040    0.0000 C   0  0
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   11.6280    1.3260    0.0000 C   0  0
   15.2000   -0.7360    0.0000 C   0  0
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   14.4860    0.5010    0.0000 C   0  0
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   10.6650    3.9710    0.0000 C   0  0
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   15.9140   -1.1480    0.0000 C   0  0
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   16.6290   -3.2110    0.0000 C   0  0
   10.9470    4.7460    0.0000 C   0  0
   16.6290   -2.3860    0.0000 C   0  0
   18.0580   -3.2110    0.0000 C   0  0
   17.3430   -3.6240    0.0000 C   0  0
    6.3440   -1.5110    0.0000 C   0  0
   18.0580   -2.3860    0.0000 C   0  0
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   12.3420   -2.3860    0.0000 C   0  0
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   15.2000    1.7390    0.0000 C   0  0
   11.7600    4.8900    0.0000 C   0  0
   18.7720   -4.4480    0.0000 C   0  0
   18.7720   -1.9740    0.0000 C   0  0
    3.3760   -0.1630    0.0000 C   0  0
   19.4870   -4.8610    0.0000 C   0  0
   15.9140    1.3260    0.0000 C   0  0
    6.3100    2.2220    0.0000 C   0  0
   15.2000    2.5640    0.0000 C   0  0
   19.4870   -5.6860    0.0000 C   0  0
   18.7720   -6.0980    0.0000 C   0  0
   12.3420   -3.2110    0.0000 C   0  0
   18.0580   -5.6860    0.0000 C   0  0
   12.0420    5.6650    0.0000 C   0  0
    8.5100    4.3170    0.0000 C   0  0
   15.9140    0.5010    0.0000 C   0  0
   14.4860    2.9760    0.0000 C   0  0
   15.2000   -3.2110    0.0000 C   0  0
    7.1230    2.0780    0.0000 C   0  0
   17.3430   -6.0980    0.0000 C   0  0
    7.9790    4.9490    0.0000 C   0  0
   14.4860   -3.6240    0.0000 C   0  0
   16.6290    0.0890    0.0000 C   0  0
  1 52  1  0
  1 58  1  0
  2 55  1  0
  2 56  1  0
  3 55  1  0
  3 60  1  0
  4 57  1  0
  4 62  1  0
  5 58  1  0
  5 64  1  0
  6 62  1  0
  6 66  1  0
  7 70  1  0
  7 72  1  0
  8 71  1  0
  8 73  1  0
  9 54  1  0
 10 72  1  0
 10 75  1  0
 11 59  1  0
 12 61  1  0
 13 73  1  0
 13 91  1  0
 14 79  1  0
 14 83  1  0
 15 63  1  0
 16 68  1  0
 17 69  1  0
 18 83  1  0
 18 87  1  0
 19 84  1  0
 19 93  1  0
 20 77  1  0
 21 78  1  0
 22 80  1  0
 23 82  1  0
 24 85  1  0
 25 86  1  0
 26 93  1  0
 26103  1  0
 27 88  1  0
 28 86  2  0
 29 90  1  0
 30 92  1  0
 31 89  2  0
 32 90  2  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40 98  2  0
 41104  1  0
 42105  2  0
 43106  1  0
 44107  1  0
 45110  1  0
 46108  2  0
 47113  2  0
 48 53  1  0
 48 89  1  0
 49 65  1  0
 49 98  1  0
 50 74  1  0
 50105  1  0
 51 81  1  0
 51108  1  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 56 70  1  0
 57 59  1  0
 57 61  1  0
 58 59  1  0
 60 63  1  0
 60 68  1  0
 61 64  1  0
 62 67  1  0
 62 86  1  0
 63 71  1  0
 64 80  1  0
 65 66  1  0
 65 69  1  0
 66 78  1  0
 67 69  1  0
 68 73  1  0
 71 79  1  0
 72 76  1  0
 72 90  1  0
 74 75  1  0
 74 77  1  0
 75 82  1  0
 76 77  1  0
 78 88  1  0
 81 83  1  0
 81 85  1  0
 82 92  1  0
 84 85  1  0
 84 87  1  0
 87 94  1  0
 88 95  1  0
 89102  1  0
 91 97  1  0
 91 99  1  0
 92104  1  0
 93 96  1  0
 96100  1  0
 97106  1  0
 98109  1  0
 99107  1  0
100101  1  0
101103  1  0
103110  1  0
105111  1  0
106113  1  0
108112  1  0
M  END
> <Synonyms>
Disialyllacto-N-hexaose II

> <Source_Id>
HMDB06680

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Disialyllacto-N-hexaose II

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC3OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC4OC(COC5(CC(O)C(NC(=O)C)C(O5)C(O)C(O)CO)C(=O)O)C(O)C(OC6OC(CO)C(O)C(OC7(CC(O)C(NC(=O)C)C(O7)C(O)C(O)CO)C(=O)O)C6O)C4NC(
=O)C)C3O

> <MMDid>
13579

> <Molecular_Formula>
C62H102N4O47

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
4

> <O_Count>
47

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1654.571451

$$$$

  SciTegic01210910592D

113119  0  0  1  0            999 V2000
   18.1540   -4.7830    0.0000 O   0  0
   20.3130   -6.6060    0.0000 O   0  0
   17.8950   -3.1130    0.0000 O   0  0
   20.6150   -5.1430    0.0000 O   0  0
   22.5200   -8.4320    0.0000 O   0  0
   22.8040   -6.9800    0.0000 O   0  0
   24.9940   -8.8170    0.0000 O   0  0
   18.7400   -6.3240    0.0000 O   0  0
   19.7860   -3.3800    0.0000 O   0  0
   15.0180   -4.7290    0.0000 O   0  0
   21.8310   -5.1980    0.0000 O   0  0
   17.1910   -1.8250    0.0000 O   0  0
   25.9580   -7.4940    0.0000 O   0  0
   26.3020   -6.1460    0.0000 O   0  0
   28.1520   -4.9560    0.0000 O   0  0
   24.4570  -10.3460    0.0000 O   0  0
   24.0760   -7.0490    0.0000 O   0  0
   22.9090   -9.7490    0.0000 O   0  0
   29.2700   -5.9440    0.0000 O   0  0
   32.1740   -7.3680    0.0000 O   0  0
   15.1660   -5.5520    0.0000 O   0  0
   31.3240   -6.9210    0.0000 O   0  0
   18.8080   -3.9710    0.0000 O   0  0
   28.4520   -7.1160    0.0000 O   0  0
   21.2640   -2.9460    0.0000 O   0  0
   18.8290   -2.3860    0.0000 O   0  0
   23.2950   -4.7000    0.0000 O   0  0
   29.1660   -3.7410    0.0000 O   0  0
   16.0710   -6.9810    0.0000 O   0  0
   31.4670   -5.3020    0.0000 O   0  0
   30.8270   -3.9600    0.0000 O   0  0
   32.1450   -9.8900    0.0000 O   0  0
   25.6150   -4.3260    0.0000 O   0  0
   34.3800   -7.2720    0.0000 O   0  0
   14.6420   -3.2380    0.0000 O   0  0
   21.3770   -9.4540    0.0000 O   0  0
   24.1250  -12.5480    0.0000 O   0  0
   22.8450  -12.1310    0.0000 O   0  0
   34.5130   -5.8630    0.0000 O   0  0
   30.2730   -8.9660    0.0000 O   0  0
   29.7320   -8.0360    0.0000 O   0  0
   26.0750  -11.2760    0.0000 O   0  0
   27.7450   -9.6320    0.0000 O   0  0
   21.3890  -11.0300    0.0000 O   0  0
   32.9980   -4.7800    0.0000 O   0  0
   35.2680   -8.4650    0.0000 O   0  0
   26.6340  -13.0200    0.0000 O   0  0
   15.7820   -2.5310    0.0000 N   0  0
   20.8860   -8.1400    0.0000 N   0  0
   27.5250   -7.9480    0.0000 N   0  0
   33.7460   -8.8690    0.0000 N   0  0
   16.4660   -3.9380    0.0000 C   0  0
   17.1810   -4.3500    0.0000 C   0  0
   17.8950   -3.9380    0.0000 C   0  0
   16.4660   -3.1130    0.0000 C   0  0
   18.9900   -4.8560    0.0000 C   0  0
   21.1790   -6.6930    0.0000 C   0  0
   21.4620   -7.4690    0.0000 C   0  0
   19.2720   -5.6320    0.0000 C   0  0
   20.0850   -5.7750    0.0000 C   0  0
   19.5200   -4.2240    0.0000 C   0  0
   15.8880   -4.6380    0.0000 C   0  0
   21.7100   -6.0610    0.0000 C   0  0
   22.2740   -7.6120    0.0000 C   0  0
   17.1810   -2.7000    0.0000 C   0  0
   20.3330   -4.3680    0.0000 C   0  0
   23.3690   -8.5300    0.0000 C   0  0
   22.5220   -6.2050    0.0000 C   0  0
   23.8990   -7.8980    0.0000 C   0  0
   23.6510   -9.3060    0.0000 C   0  0
   24.7110   -8.0420    0.0000 C   0  0
   15.9900   -5.5180    0.0000 C   0  0
   24.4630   -9.4490    0.0000 C   0  0
   18.5190   -3.2160    0.0000 C   0  0
   27.6450   -5.6570    0.0000 C   0  0
   27.3970   -7.0640    0.0000 C   0  0
   27.9270   -6.4320    0.0000 C   0  0
   26.5840   -6.9210    0.0000 C   0  0
   20.9320   -3.7100    0.0000 C   0  0
   25.1640   -7.2980    0.0000 C   0  0
   23.0520   -5.5290    0.0000 C   0  0
   26.8330   -5.5140    0.0000 C   0  0
   28.9880   -5.1680    0.0000 C   0  0
   30.0820   -6.0870    0.0000 C   0  0
   29.5180   -4.5360    0.0000 C   0  0
   16.4540   -6.2500    0.0000 C   0  0
   32.8880   -8.6060    0.0000 C   0  0
   32.8880   -7.7800    0.0000 C   0  0
   30.6130   -5.4550    0.0000 C   0  0
   30.3300   -4.6800    0.0000 C   0  0
   31.4590   -7.7800    0.0000 C   0  0
   32.1740   -9.0180    0.0000 C   0  0
   31.4590   -8.6060    0.0000 C   0  0
   14.9010   -2.4130    0.0000 C   0  0
   30.4820   -6.8390    0.0000 C   0  0
   24.0020  -11.1250    0.0000 C   0  0
   26.3430   -4.7860    0.0000 C   0  0
   20.6550   -8.9830    0.0000 C   0  0
   33.5180   -7.1210    0.0000 C   0  0
   24.5790  -11.8020    0.0000 C   0  0
   23.1120  -11.3010    0.0000 C   0  0
   33.7610   -6.2590    0.0000 C   0  0
   30.6040   -8.1710    0.0000 C   0  0
   14.0330   -2.3290    0.0000 C   0  0
   20.1030   -9.6500    0.0000 C   0  0
   27.4340   -8.8220    0.0000 C   0  0
   25.4360  -11.8750    0.0000 C   0  0
   22.2560  -11.0630    0.0000 C   0  0
   33.2140   -5.6160    0.0000 C   0  0
   34.6240   -9.0070    0.0000 C   0  0
   26.6040   -9.0570    0.0000 C   0  0
   25.8590  -12.6420    0.0000 C   0  0
   35.1910   -9.6670    0.0000 C   0  0
  1 54  1  0
  1 56  1  0
  2 57  1  0
  2 60  1  0
  3 54  1  0
  3 65  1  0
  4 60  1  0
  4 66  1  0
  5 64  1  0
  5 67  1  0
  6 64  1  0
  6 68  1  0
  7 71  1  0
  7 73  1  0
  8 59  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 65  1  0
 13 78  1  0
 13 80  1  0
 14 78  1  0
 14 82  1  0
 15 75  1  0
 15 83  1  0
 16 73  1  0
 16 96  1  0
 17 69  1  0
 18 70  1  0
 19 83  1  0
 19 84  1  0
 20 88  1  0
 20 91  1  0
 21 72  1  0
 22 91  1  0
 22 95  1  0
 23 74  1  0
 24 77  1  0
 25 79  1  0
 26 74  2  0
 27 81  1  0
 28 85  1  0
 29 86  1  0
 30 89  1  0
 31 90  1  0
 32 92  1  0
 33 97  1  0
 34 99  1  0
 35 94  2  0
 36 98  2  0
 37100  1  0
 38101  1  0
 39102  1  0
 40103  1  0
 41103  2  0
 42107  1  0
 43106  2  0
 44108  1  0
 45109  1  0
 46110  2  0
 47112  2  0
 48 55  1  0
 48 94  1  0
 49 58  1  0
 49 98  1  0
 50 76  1  0
 50106  1  0
 51 87  1  0
 51110  1  0
 52 53  1  0
 52 55  1  0
 52 62  1  0
 53 54  1  0
 54 74  1  0
 55 65  1  0
 56 59  1  0
 56 61  1  0
 57 58  1  0
 57 63  1  0
 58 64  1  0
 59 60  1  0
 61 66  1  0
 62 72  1  0
 63 68  1  0
 66 79  1  0
 67 69  1  0
 67 70  1  0
 68 81  1  0
 69 71  1  0
 70 73  1  0
 71 80  1  0
 72 86  1  0
 75 77  1  0
 75 82  1  0
 76 77  1  0
 76 78  1  0
 82 97  1  0
 83 85  1  0
 84 89  1  0
 84 95  1  0
 85 90  1  0
 87 88  1  0
 87 92  1  0
 88 99  1  0
 89 90  1  0
 91 93  1  0
 91103  1  0
 92 93  1  0
 94104  1  0
 96100  1  0
 96101  1  0
 98105  1  0
 99102  1  0
100107  1  0
101108  1  0
102109  1  0
106111  1  0
107112  1  0
110113  1  0
M  END
> <Synonyms>
Disialyllacto-N-hexaose I

> <Source_Id>
HMDB06681

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Disialyllacto-N-hexaose I

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OC2OC(COC3(CC(O)C(NC(=O)C)C(O3)C(O)C(O)CO)C(=O)O)C(O)C(O)C2O)C(CO)OC1OCC4OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(OC7(CC(C(O)C(O)CO)C(NC(=O)C)C(O)O7)C(=O)O)C6O)C5NC(
=O)C)C4O

> <MMDid>
13580

> <Molecular_Formula>
C62H102N4O47

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
4

> <O_Count>
47

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1654.571451

$$$$

  SciTegic01210910592D

 98104  0  0  1  0            999 V2000
   11.0720  -14.3040    0.0000 O   0  0
   10.3570  -13.8910    0.0000 C   0  0  2  0  0  0
    9.6430  -14.3040    0.0000 C   0  0  1  0  0  0
    9.6430  -15.1290    0.0000 C   0  0  2  0  0  0
   10.3570  -15.5410    0.0000 C   0  0  2  0  0  0
   11.0720  -15.1290    0.0000 C   0  0  1  0  0  0
   10.3570  -13.0660    0.0000 O   0  0
   11.0720  -12.6540    0.0000 C   0  0  1  0  0  0
   11.0720  -11.8290    0.0000 C   0  0  1  0  0  0
   11.7860  -11.4160    0.0000 C   0  0  2  0  0  0
   12.5010  -11.8290    0.0000 O   0  0
   12.5010  -12.6540    0.0000 C   0  0  2  0  0  0
   11.7860  -13.0660    0.0000 C   0  0  2  0  0  0
   13.2150  -13.0660    0.0000 O   0  0
   13.9300  -12.6540    0.0000 C   0  0  1  0  0  0
   13.9300  -11.8290    0.0000 C   0  0  2  0  0  0
   14.6440  -11.4160    0.0000 C   0  0  2  0  0  0
   15.3580  -11.8290    0.0000 O   0  0
   15.3580  -12.6540    0.0000 C   0  0  2  0  0  0
   14.6440  -13.0660    0.0000 C   0  0  2  0  0  0
   16.0730  -13.0660    0.0000 O   0  0
   16.7870  -12.6540    0.0000 C   0  0
   16.7870  -11.8290    0.0000 C   0  0  1  0  0  0
   17.5020  -11.4160    0.0000 C   0  0  2  0  0  0
   18.2160  -11.8290    0.0000 C   0  0  1  0  0  0
   18.2160  -12.6540    0.0000 O   0  0
   17.5020  -13.0660    0.0000 C   0  0  2  0  0  0
   18.9310  -11.4160    0.0000 O   0  0
   19.6450  -11.8290    0.0000 C   0  0  1  0  0  0
   19.6450  -12.6540    0.0000 C   0  0  2  0  0  0
   20.3600  -13.0660    0.0000 C   0  0  2  0  0  0
   21.0740  -12.6540    0.0000 O   0  0
   21.0740  -11.8290    0.0000 C   0  0
   20.3600  -11.4160    0.0000 C   0  0  2  0  0  0
   21.7890  -11.4160    0.0000 O   0  0
   22.5030  -11.8290    0.0000 C   0  0  2  0  0  0
   23.2180  -11.4160    0.0000 C   0  0  2  0  0  0
   23.9320  -11.8290    0.0000 O   0  0
   23.9320  -12.6540    0.0000 C   0  0  2  0  0  0
   23.2180  -13.0660    0.0000 C   0  0  1  0  0  0
   22.5030  -12.6540    0.0000 C   0  0  1  0  0  0
   24.6470  -13.0660    0.0000 O   0  0
   25.3610  -12.6540    0.0000 C   0  0  1  0  0  0
   25.3610  -11.8290    0.0000 C   0  0  2  0  0  0
   26.0760  -11.4160    0.0000 C   0  0  2  0  0  0
   26.7900  -11.8290    0.0000 O   0  0
   26.7900  -12.6540    0.0000 C   0  0  2  0  0  0
   26.0760  -13.0660    0.0000 C   0  0  2  0  0  0
   27.5040  -13.0660    0.0000 O   0  0
   28.2190  -12.6540    0.0000 C   0  0  2  0  0  0
   28.2190  -11.8290    0.0000 C   0  0  1  0  0  0
   28.9330  -13.0660    0.0000 C   0  0  1  0  0  0
   28.9330  -13.8910    0.0000 C   0  0  2  0  0  0
   29.6480  -14.3040    0.0000 C   0  0
   27.5040  -11.4160    0.0000 C   0  0
   28.9330  -11.4160    0.0000 O   0  0
   27.5040  -10.5910    0.0000 O   0  0
   11.7860  -15.5410    0.0000 C   0  0
   10.3570  -16.3660    0.0000 O   0  0
    8.9280  -15.5410    0.0000 O   0  0
    8.9280  -13.8910    0.0000 O   0  0
   10.3570  -11.4160    0.0000 O   0  0
   11.7860  -13.8910    0.0000 N   0  0
   11.7860  -16.3660    0.0000 O   0  0
   11.7860  -10.5910    0.0000 C   0  0
   12.5010  -10.1790    0.0000 O   0  0
   14.6440  -10.5910    0.0000 C   0  0
   13.2150  -11.4160    0.0000 O   0  0
   14.6440  -13.8910    0.0000 O   0  0
   13.9300  -10.1790    0.0000 O   0  0
   16.0730  -11.4160    0.0000 O   0  0
   17.5020  -10.5910    0.0000 N   0  0
   17.5020  -13.8910    0.0000 C   0  0
   16.7870  -14.3040    0.0000 O   0  0
   18.9310  -13.0660    0.0000 O   0  0
   20.3600  -13.8910    0.0000 C   0  0
   19.6450  -14.3040    0.0000 O   0  0
   20.3600  -10.5910    0.0000 O   0  0
   23.2180  -10.5910    0.0000 C   0  0
   22.5030  -10.1790    0.0000 O   0  0
   21.7890  -13.0660    0.0000 O   0  0
   23.2180  -13.8910    0.0000 N   0  0
   24.6470  -11.4160    0.0000 O   0  0
   26.0760  -10.5910    0.0000 C   0  0
   29.6480  -12.6540    0.0000 O   0  0
   28.2190  -14.3040    0.0000 O   0  0
   26.0760  -13.8910    0.0000 O   0  0
   25.3610  -10.1790    0.0000 O   0  0
   29.6480  -15.1290    0.0000 O   0  0
   13.2150  -13.8910    0.0000 C   0  0
   12.5010  -14.3040    0.0000 C   0  0
   12.5010  -15.1290    0.0000 O   0  0
   16.7870   -9.3540    0.0000 C   0  0
   16.7870  -10.1790    0.0000 C   0  0
   16.0730  -10.5910    0.0000 O   0  0
   23.9320  -15.1290    0.0000 C   0  0
   23.9320  -14.3040    0.0000 C   0  0
   24.6470  -13.8910    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  3 61  1  1
  4  5  1  0
  4 60  1  6
  5  6  1  0
  5 59  1  6
  6 58  1  6
  8  7  1  1
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 62  1  6
 10 11  1  0
 10 65  1  1
 11 12  1  0
 12 13  1  0
 12 14  1  1
 13 63  1  6
 15 14  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 68  1  1
 17 18  1  0
 17 67  1  1
 18 19  1  0
 19 20  1  0
 19 21  1  1
 20 69  1  6
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 71  1  6
 24 25  1  0
 24 72  1  1
 25 26  1  0
 25 28  1  6
 26 27  1  0
 27 73  1  6
 29 28  1  6
 29 30  1  0
 29 34  1  0
 30 31  1  0
 30 75  1  6
 31 32  1  0
 31 76  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 34 78  1  1
 36 35  1  6
 36 37  1  0
 36 41  1  0
 37 38  1  0
 37 79  1  1
 38 39  1  0
 39 40  1  0
 39 42  1  1
 40 41  1  0
 40 82  1  6
 41 81  1  1
 43 42  1  1
 43 44  1  0
 43 48  1  0
 44 45  1  0
 44 83  1  1
 45 46  1  0
 45 84  1  1
 46 47  1  0
 47 48  1  0
 47 49  1  1
 48 87  1  6
 50 49  1  6
 50 51  1  0
 50 52  1  0
 51 55  1  0
 51 56  1  1
 52 53  1  0
 52 85  1  6
 53 54  1  0
 53 86  1  6
 54 89  2  0
 55 57  1  0
 58 64  1  0
 63 91  1  0
 65 66  1  0
 67 70  1  0
 72 94  1  0
 73 74  1  0
 76 77  1  0
 79 80  1  0
 82 97  1  0
 84 88  1  0
 90 91  1  0
 91 92  2  0
 93 94  1  0
 94 95  2  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
Para-Lacto-N-octaose

> <Source_Id>
HMDB06691

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Para-Lacto-N-octaose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@
H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]7O

> <MMDid>
13581

> <Molecular_Formula>
C54H91N3O41

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
3

> <O_Count>
41

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1437.512812

$$$$

  SciTegic01210910592D

 63 66  0  0  1  0            999 V2000
   14.3880   -4.1670    0.0000 C   0  0  1  0  0  0
   15.1030   -4.5800    0.0000 O   0  0
   15.1030   -5.4050    0.0000 C   0  0  2  0  0  0
   14.3880   -5.8170    0.0000 C   0  0  1  0  0  0
   13.6740   -5.4050    0.0000 C   0  0  2  0  0  0
   13.6740   -4.5800    0.0000 C   0  0  1  0  0  0
   12.9600   -5.8170    0.0000 O   0  0
   12.2150   -5.3880    0.0000 C   0  0  1  0  0  0
   11.3980   -5.2730    0.0000 O   0  0
   11.0890   -4.5080    0.0000 C   0  0  2  0  0  0
   11.6380   -3.6280    0.0000 C   0  0  1  0  0  0
   12.4140   -3.9720    0.0000 C   0  0  2  0  0  0
   12.7230   -4.7370    0.0000 C   0  0
   10.1640   -4.5540    0.0000 C   0  0  1  0  0  0
   15.8170   -5.8170    0.0000 O   0  0
   16.5320   -5.4050    0.0000 C   0  0  2  0  0  0
   17.2460   -5.8170    0.0000 C   0  0  2  0  0  0
   17.9610   -5.4050    0.0000 O   0  0
   17.9610   -4.5800    0.0000 C   0  0
   17.2460   -4.1670    0.0000 C   0  0  1  0  0  0
   16.5320   -4.5800    0.0000 C   0  0  1  0  0  0
    9.6510   -3.8540    0.0000 C   0  0  1  0  0  0
    8.8530   -3.5740    0.0000 C   0  0
   10.3320   -3.2940    0.0000 O   0  0
   11.2180   -3.0850    0.0000 C   0  0  1  0  0  0
   11.1480   -2.2620    0.0000 O   0  0
   11.8250   -1.7910    0.0000 C   0  0  2  0  0  0
   12.5720   -2.1420    0.0000 C   0  0  1  0  0  0
   12.6420   -2.9640    0.0000 C   0  0  2  0  0  0
   11.9640   -3.4350    0.0000 C   0  0
   11.4660   -0.9600    0.0000 C   0  0  1  0  0  0
   10.7340   -0.5030    0.0000 C   0  0  2  0  0  0
   10.5430    0.3100    0.0000 O   0  0
    9.8580   -0.5160    0.0000 C   0  0
    9.0240   -0.7540    0.0000 O   0  0
   14.3880   -3.3420    0.0000 C   0  0
   12.9600   -4.1670    0.0000 O   0  0
   15.1030   -2.9300    0.0000 O   0  0
   17.2460   -6.6420    0.0000 C   0  0
   17.9610   -7.0550    0.0000 O   0  0
   17.2460   -3.3420    0.0000 O   0  0
   18.6750   -4.1670    0.0000 O   0  0
   11.9850   -6.2510    0.0000 C   0  0
   11.5590   -2.6940    0.0000 N   0  0
   13.3050   -3.9640    0.0000 O   0  0
    8.0330   -3.8510    0.0000 O   0  0
   11.1000   -3.9520    0.0000 C   0  0
   13.1760   -1.4770    0.0000 N   0  0
   12.0360   -0.3020    0.0000 O   0  0
   15.8170   -4.1670    0.0000 O   0  0
    9.6240   -5.2430    0.0000 O   0  0
   13.5210   -2.8140    0.0000 O   0  0
   14.3880   -6.6420    0.0000 O   0  0
   11.1880   -6.4650    0.0000 O   0  0
   12.5690   -6.8340    0.0000 O   0  0
   10.0400   -3.0750    0.0000 C   0  0
   10.6030   -2.4720    0.0000 C   0  0
   10.3630   -1.6830    0.0000 O   0  0
   11.9120   -4.2990    0.0000 O   0  0
   11.5870   -4.7340    0.0000 O   0  0
   13.6130    0.0640    0.0000 C   0  0
   13.7430   -0.7980    0.0000 C   0  0
   14.6100   -0.7540    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 36  1  1
  2  3  1  0
  3  4  1  0
  3 15  1  1
  4  5  1  0
  4 53  1  6
  5  6  1  0
  5  7  1  1
  6 37  1  1
  8  7  1  1
  8  9  1  0
  8 13  1  0
  8 43  1  6
 10  9  1  1
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 44  1  6
 12 13  1  0
 12 45  1  1
 14 22  1  0
 14 51  1  6
 16 15  1  1
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 39  1  6
 18 19  1  0
 19 20  1  0
 19 42  1  0
 20 21  1  0
 20 41  1  1
 21 50  1  6
 22 23  1  1
 22 24  1  0
 23 46  1  0
 25 24  1  1
 25 26  1  0
 25 30  1  0
 25 47  1  6
 26 27  1  0
 27 28  1  0
 27 31  1  1
 28 29  1  0
 28 48  1  6
 29 30  1  0
 29 52  1  1
 31 32  1  0
 31 49  1  1
 32 33  1  1
 32 34  1  0
 34 35  1  0
 36 38  1  0
 39 40  1  0
 43 54  2  0
 43 55  1  0
 44 57  1  0
 47 59  2  0
 47 60  1  0
 48 62  1  0
 56 57  1  0
 57 58  2  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
Disialyllactose

> <Source_Id>
HMDB06692

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Disialyllactose

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(=O)C)(O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)C(=O)O)(O[C@H]1[C@H](O)[C@H](O)
CO)C(=O)O

> <MMDid>
13582

> <Molecular_Formula>
C34H56N2O27

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.307053

$$$$

  SciTegic01210910592D

 93100  0  0  1  0            999 V2000
    3.9370   -2.1220    0.0000 O   0  0
    4.6510   -0.8850    0.0000 O   0  0
    6.7950   -2.1220    0.0000 O   0  0
    6.7950   -0.4720    0.0000 O   0  0
    1.7930   -0.8850    0.0000 O   0  0
   -1.0650   -1.7100    0.0000 O   0  0
    0.3640   -1.7100    0.0000 O   0  0
   -1.0650   -4.1850    0.0000 O   0  0
    2.5080    0.3530    0.0000 O   0  0
   -2.4940   -3.3600    0.0000 O   0  0
    2.5080   -2.9470    0.0000 O   0  0
    6.0800   -3.3600    0.0000 O   0  0
    3.9370   -0.4720    0.0000 O   0  0
    8.2240   -0.4720    0.0000 O   0  0
   -2.4940   -4.1850    0.0000 O   0  0
   -3.9220   -3.3600    0.0000 O   0  0
    1.0790    2.0030    0.0000 O   0  0
    6.0800    0.7650    0.0000 O   0  0
    8.2240   -2.9470    0.0000 O   0  0
    7.1740   -2.4640    0.0000 O   0  0
    8.2240   -4.5970    0.0000 O   0  0
   -2.4940   -0.8850    0.0000 O   0  0
    8.7080   -2.7900    0.0000 O   0  0
    6.7950   -5.4220    0.0000 O   0  0
    1.0790   -0.4720    0.0000 O   0  0
   -1.0650   -5.8350    0.0000 O   0  0
   -2.8720   -1.3690    0.0000 O   0  0
    9.6520   -2.1220    0.0000 O   0  0
   -2.4940   -6.6600    0.0000 O   0  0
   -3.9220   -0.8850    0.0000 O   0  0
   -0.3500    0.3530    0.0000 O   0  0
   -3.9220   -5.8350    0.0000 O   0  0
   -5.3510   -1.7100    0.0000 O   0  0
   -0.3500    2.0030    0.0000 O   0  0
    3.9370   -2.9470    0.0000 O   0  0
    5.3660   -5.4220    0.0000 O   0  0
    2.5080    2.8280    0.0000 O   0  0
    1.5640   -2.2800    0.0000 O   0  0
   -6.0660   -2.9470    0.0000 O   0  0
    5.3660   -2.9470    0.0000 N   0  0
    0.3640   -3.3600    0.0000 N   0  0
    6.0800   -1.7100    0.0000 C   0  0  2  0  0  0
    5.3660   -2.1220    0.0000 C   0  0  2  0  0  0
    6.0800   -0.8850    0.0000 C   0  0  1  0  0  0
    4.6510   -1.7100    0.0000 C   0  0  2  0  0  0
    3.2220   -1.7100    0.0000 C   0  0  1  0  0  0
    5.3660   -0.4720    0.0000 C   0  0  1  0  0  0
    2.5080   -2.1220    0.0000 C   0  0  2  0  0  0
    1.7930   -1.7100    0.0000 C   0  0  1  0  0  0
    3.2220   -0.8850    0.0000 C   0  0  2  0  0  0
   -1.0650   -3.3600    0.0000 C   0  0  2  0  0  0
   -0.3500   -2.9470    0.0000 C   0  0  2  0  0  0
   -1.7790   -2.9470    0.0000 C   0  0  1  0  0  0
    2.5080   -0.4720    0.0000 C   0  0  1  0  0  0
   -0.3500   -2.1220    0.0000 C   0  0  1  0  0  0
   -1.7790   -2.1220    0.0000 C   0  0  1  0  0  0
    1.0790   -2.1220    0.0000 C   0  0
    6.7950   -2.9470    0.0000 C   0  0  2  0  0  0
    7.5090   -0.8850    0.0000 C   0  0  1  0  0  0
    5.3660    0.3530    0.0000 C   0  0
    1.7930    0.7650    0.0000 C   0  0  1  0  0  0
    7.5090   -3.3600    0.0000 C   0  0  1  0  0  0
    7.5090   -1.7100    0.0000 C   0  0  1  0  0  0
   -1.7790   -4.5970    0.0000 C   0  0  1  0  0  0
   -3.2080   -2.9470    0.0000 C   0  0  2  0  0  0
    7.5090   -4.1850    0.0000 C   0  0  2  0  0  0
   -2.4940   -1.7100    0.0000 C   0  0
    8.2240   -2.1220    0.0000 C   0  0  2  0  0  0
    6.7950   -4.5970    0.0000 C   0  0  2  0  0  0
    1.0790    0.3530    0.0000 C   0  0  1  0  0  0
    6.0800   -4.1850    0.0000 C   0  0  1  0  0  0
    1.7930    1.5900    0.0000 C   0  0  1  0  0  0
   -1.7790   -5.4220    0.0000 C   0  0  1  0  0  0
   -3.2080   -2.1220    0.0000 C   0  0  1  0  0  0
    8.9380   -1.7100    0.0000 C   0  0  2  0  0  0
    8.9380   -0.8850    0.0000 C   0  0  1  0  0  0
   -2.4940   -5.8350    0.0000 C   0  0  2  0  0  0
   -3.9220   -1.7100    0.0000 C   0  0  2  0  0  0
    0.3640    0.7650    0.0000 C   0  0  2  0  0  0
   -3.2080   -5.4220    0.0000 C   0  0  2  0  0  0
   -4.6370   -2.1220    0.0000 C   0  0  2  0  0  0
   -3.2080   -4.5970    0.0000 C   0  0  1  0  0  0
   -4.6370   -2.9470    0.0000 C   0  0  1  0  0  0
    4.6510   -3.3600    0.0000 C   0  0
    0.3640    1.5900    0.0000 C   0  0
    5.3660   -4.5970    0.0000 C   0  0
    2.5080    2.0030    0.0000 C   0  0
    1.0790   -2.9470    0.0000 C   0  0
    9.6520   -0.4720    0.0000 C   0  0
   -5.3510   -3.3600    0.0000 C   0  0
   -3.9220   -4.1850    0.0000 C   0  0
    4.6510   -4.1850    0.0000 C   0  0
    1.7930   -3.3600    0.0000 C   0  0
 45  1  1  6
 46  1  1  1
  2 45  1  0
  2 47  1  0
 42  3  1  6
 58  3  1  1
 44  4  1  1
 59  4  1  1
  5 49  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
 55  7  1  1
  7 57  1  0
 51  8  1  1
 64  8  1  6
 54  9  1  1
 61  9  1  1
 53 10  1  6
 65 10  1  6
 48 11  1  1
 12 58  1  0
 12 71  1  0
 50 13  1  6
 14 59  1  0
 14 76  1  0
 15 64  1  0
 15 82  1  0
 16 65  1  0
 16 83  1  0
 17 72  1  0
 17 85  1  0
 18 60  1  0
 62 19  1  6
 63 20  1  1
 66 21  1  1
 22 67  1  0
 68 23  1  6
 69 24  1  1
 70 25  1  6
 73 26  1  6
 74 27  1  1
 75 28  1  6
 77 29  1  1
 78 30  1  6
 79 31  1  1
 80 32  1  1
 81 33  1  6
 34 85  1  0
 35 84  2  0
 36 86  1  0
 37 87  1  0
 38 88  2  0
 39 90  1  0
 43 40  1  1
 40 84  1  0
 52 41  1  6
 41 88  1  0
 42 43  1  0
 42 44  1  0
 43 45  1  0
 44 47  1  0
 46 48  1  0
 46 50  1  0
 47 60  1  6
 48 49  1  0
 49 57  1  1
 50 54  1  0
 51 52  1  0
 51 53  1  0
 52 55  1  0
 53 56  1  0
 56 67  1  1
 58 62  1  0
 59 63  1  0
 61 70  1  0
 61 72  1  0
 62 66  1  0
 63 68  1  0
 64 73  1  0
 65 74  1  0
 66 69  1  0
 68 75  1  0
 69 71  1  0
 70 79  1  0
 71 86  1  1
 72 87  1  6
 73 77  1  0
 74 78  1  0
 75 76  1  0
 76 89  1  6
 77 80  1  0
 78 81  1  0
 79 85  1  0
 80 82  1  0
 81 83  1  0
 82 91  1  1
 83 90  1  6
 84 92  1  0
 88 93  1  0
M  END
> <Synonyms>
Difucosyllacto-N-hexaose

> <Source_Id>
HMDB06694

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Difucosyllacto-N-hexaose

> <Canonical_Smiles>
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H]4NC(=O)C)O[C@@H](O
[C@H]7[C@H](O)[C@@H](O)C(O)O[C@@H]7CO)[C@@H]3O)[C@H](NC(=O)C)[C@H]2O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
13583

> <Molecular_Formula>
C52H88N2O39

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1364.496433

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    2.5590   -0.2950    0.0000 O   0  0
    5.6350    0.5120    0.0000 O   0  0
    4.5730   -2.7560    0.0000 O   0  0
    5.7290   -1.9160    0.0000 O   0  0
    4.6790   -0.5500    0.0000 N   0  0
    5.9900   -1.6680    0.0000 N   0  0
    4.4240   -1.3340    0.0000 C   0  0  1  0  0  0
    3.5990   -1.3340    0.0000 C   0  0
    6.0760   -0.8470    0.0000 C   0  0  1  0  0  0
    3.3440   -0.5500    0.0000 C   0  0  2  0  0  0
    4.0110   -0.0650    0.0000 C   0  0
    6.8840   -0.6750    0.0000 C   0  0
    5.4630   -0.2950    0.0000 C   0  0
    7.2960   -1.3900    0.0000 C   0  0
    6.7440   -2.0030    0.0000 C   0  0
    4.9090   -2.0020    0.0000 C   0  0
 10  1  1  1
  2 13  2  0
  3 16  1  0
  4 16  2  0
  5  7  1  0
  5 11  1  0
  5 13  1  0
  6  9  1  0
  6 15  1  0
  7  8  1  0
  7 16  1  6
  8 10  1  0
  9 12  1  0
  9 13  1  6
 10 11  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Synonyms>
Prolylhydroxyproline

> <Source_Id>
HMDB06695

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Prolylhydroxyproline

> <Canonical_Smiles>
O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]2CCCN2)C(=O)O

> <MMDid>
13584

> <Molecular_Formula>
C10H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.111008

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
   16.2020  -13.8500    0.0000 C   0  0
   16.9170  -13.4380    0.0000 C   0  0
   17.6310  -13.8500    0.0000 O   0  0
   17.6310  -14.6750    0.0000 C   0  0  2  0  0  0
   16.9170  -15.0880    0.0000 C   0  0  1  0  0  0
   16.2020  -14.6750    0.0000 C   0  0
   18.3460  -15.0880    0.0000 O   0  0
   19.0600  -14.6750    0.0000 C   0  0
   19.0600  -13.8500    0.0000 C   0  0  2  0  0  0
   19.7750  -13.4380    0.0000 O   0  0
   20.4890  -13.8500    0.0000 C   0  0  2  0  0  0
   20.4890  -14.6750    0.0000 C   0  0
   19.7750  -15.0880    0.0000 C   0  0  1  0  0  0
   19.7750  -15.9130    0.0000 O   0  0
   19.0600  -16.3250    0.0000 C   0  0  2  0  0  0
   18.3460  -15.9130    0.0000 C   0  0
   17.6310  -16.3250    0.0000 C   0  0  2  0  0  0
   17.6310  -17.1500    0.0000 C   0  0  2  0  0  0
   18.3460  -17.5630    0.0000 C   0  0  2  0  0  0
   19.0600  -17.1500    0.0000 O   0  0
   21.2040  -13.4380    0.0000 O   0  0
   21.2040  -12.6130    0.0000 C   0  0  2  0  0  0
   21.9180  -12.2000    0.0000 C   0  0  2  0  0  0
   21.9180  -11.3750    0.0000 C   0  0  1  0  0  0
   21.2040  -10.9630    0.0000 O   0  0
   20.4890  -11.3750    0.0000 C   0  0
   20.4890  -12.2000    0.0000 C   0  0
   22.6330  -10.9630    0.0000 O   0  0
   22.6330  -10.1380    0.0000 C   0  0
   21.9180   -9.7250    0.0000 C   0  0  1  0  0  0
   21.9180   -8.9000    0.0000 O   0  0
   21.2040  -10.1380    0.0000 C   0  0
   20.4890   -9.7250    0.0000 O   0  0
   23.3470   -9.7250    0.0000 C   0  0  2  0  0  0
   23.3470   -8.9000    0.0000 O   0  0
   24.0620  -10.1380    0.0000 C   0  0  1  0  0  0
   24.0620  -10.9630    0.0000 O   0  0
   24.7760   -9.7250    0.0000 C   0  0
   25.4900  -10.1380    0.0000 O   0  0
   16.9170  -12.6130    0.0000 C   0  0
   19.7750  -10.9630    0.0000 C   0  0
   17.6310  -12.2000    0.0000 O   0  0
   19.0600  -11.3750    0.0000 O   0  0
   15.4880  -15.0880    0.0000 O   0  0
   15.4880  -13.4380    0.0000 O   0  0
   17.8610  -15.2450    0.0000 O   0  0
   19.7750  -12.6130    0.0000 O   0  0
   18.3460  -13.4380    0.0000 C   0  0
   18.3460  -12.6130    0.0000 O   0  0
   16.9170  -15.9130    0.0000 O   0  0
   18.3460  -18.3880    0.0000 C   0  0
   16.9170  -17.5630    0.0000 O   0  0
   16.8110  -16.4110    0.0000 O   0  0
   22.6330  -12.6130    0.0000 O   0  0
   21.2040  -15.0880    0.0000 N   0  0
   21.2040  -15.9130    0.0000 C   0  0
   21.9180  -16.3250    0.0000 O   0  0
   20.4890  -16.3250    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 45  1  0
  2  3  1  0
  2 40  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  0
  5 50  1  6
  6 44  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 48  1  1
 10 11  1  0
 11 12  1  0
 11 21  1  1
 12 13  1  0
 12 55  1  0
 13 14  1  1
 15 14  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 46  1  0
 17 18  1  0
 17 53  1  6
 18 19  1  0
 18 52  1  6
 19 20  1  0
 19 51  1  6
 22 21  1  1
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 54  1  6
 24 25  1  0
 24 28  1  1
 25 26  1  0
 26 27  1  0
 26 41  1  0
 27 47  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  2  0
 40 42  1  0
 41 43  1  0
 48 49  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
M  END
> <Synonyms>
Lex-lactose

> <Source_Id>
HMDB06696

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lex-lactose

> <Canonical_Smiles>
C[C@H]1O[C@H](O[C@@H]2C(NC(=O)C)[C@H](O[C@H]3C(O)C(CO)O[C@@H](OC([C@@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)O[C@H](CO)C2O[C@@H]4OC(CO)C(O)C(O)[C@H]4O)C(O)[C@@H](O)[C@H]1O

> <MMDid>
13585

> <Molecular_Formula>
C32H55NO25

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.306324

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
   14.3400   -4.5110    0.0000 O   0  0
   15.7690   -6.1610    0.0000 O   0  0
   15.0550   -3.2730    0.0000 O   0  0
   17.1980   -6.1610    0.0000 O   0  0
   15.7690   -3.6860    0.0000 O   0  0
   12.9120   -2.0360    0.0000 O   0  0
   14.3400   -1.2110    0.0000 O   0  0
   13.6260   -5.7480    0.0000 O   0  0
   15.7690   -1.2110    0.0000 O   0  0
   17.9130   -8.2230    0.0000 O   0  0
   16.4840   -8.2230    0.0000 O   0  0
   16.4840   -3.2730    0.0000 O   0  0
   15.0550   -7.3980    0.0000 O   0  0
   13.6260   -4.9230    0.0000 O   0  0
   17.9130   -5.7480    0.0000 O   0  0
   20.0560   -6.1610    0.0000 O   0  0
   17.1980   -4.5110    0.0000 N   0  0
   12.9120   -3.6860    0.0000 N   0  0
   19.3420   -7.3980    0.0000 N   0  0
   15.0550   -4.9230    0.0000 C   0  0  1  0  0  0
   15.7690   -4.5110    0.0000 C   0  0  1  0  0  0
   16.4840   -4.9230    0.0000 C   0  0  2  0  0  0
   15.0550   -5.7480    0.0000 C   0  0  1  0  0  0
   16.4840   -5.7480    0.0000 C   0  0  1  0  0  0
   14.3400   -3.6860    0.0000 C   0  0  2  0  0  0
   13.6260   -3.2730    0.0000 C   0  0  1  0  0  0
   13.6260   -2.4480    0.0000 C   0  0  2  0  0  0
   14.3400   -2.0360    0.0000 C   0  0  1  0  0  0
   15.0550   -2.4480    0.0000 C   0  0  1  0  0  0
   14.3400   -6.1610    0.0000 C   0  0
   17.1980   -6.9860    0.0000 C   0  0  1  0  0  0
   15.7690   -2.0360    0.0000 C   0  0
   17.9130   -7.3980    0.0000 C   0  0  1  0  0  0
   16.4840   -7.3980    0.0000 C   0  0  1  0  0  0
   17.1980   -3.6860    0.0000 C   0  0
   18.6270   -6.9860    0.0000 C   0  0  2  0  0  0
   12.9120   -4.5110    0.0000 C   0  0
   15.7690   -6.9860    0.0000 C   0  0
   17.9130   -3.2730    0.0000 C   0  0
   12.1970   -4.9230    0.0000 C   0  0
   18.6270   -6.1610    0.0000 C   0  0
   20.0560   -6.9860    0.0000 C   0  0
   20.7710   -7.3980    0.0000 C   0  0
 20  1  1  1
 25  1  1  1
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 29  1  0
 24  4  1  6
 31  4  1  1
 21  5  1  6
 27  6  1  1
 28  7  1  6
  8 30  1  0
  9 32  1  0
 33 10  1  1
 34 11  1  6
 12 35  2  0
 13 38  1  0
 14 37  2  0
 15 41  2  0
 16 42  2  0
 22 17  1  1
 17 35  1  0
 26 18  1  6
 18 37  1  0
 36 19  1  6
 19 42  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 23 30  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 32  1  1
 31 33  1  0
 31 34  1  0
 33 36  1  0
 34 38  1  0
 35 39  1  0
 36 41  1  0
 37 40  1  0
 42 43  1  0
M  END
> <Synonyms>
Tri-N-acetylchitotriose

> <Source_Id>
HMDB06698

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tri-N-acetylchitotriose

> <Canonical_Smiles>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)[C@H](O)CO

> <MMDid>
13586

> <Molecular_Formula>
C24H41N3O16

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.248687

$$$$

  SciTegic01210910592D

 48 50  0  0  1  0            999 V2000
   16.0980  -13.0590    0.0000 C   0  0  1  0  0  0
   16.8130  -13.4720    0.0000 C   0  0  1  0  0  0
   17.5270  -13.0590    0.0000 C   0  0  2  0  0  0
   17.5270  -12.2340    0.0000 O   0  0
   16.8130  -11.8220    0.0000 C   0  0  1  0  0  0
   16.0980  -12.2340    0.0000 C   0  0  1  0  0  0
   16.8130  -10.9960    0.0000 O   0  0
   17.5270  -10.5840    0.0000 C   0  0
   15.3840  -11.8220    0.0000 O   0  0
   15.3840  -13.4720    0.0000 O   0  0
   16.8130  -14.2960    0.0000 O   0  0
   18.2420  -13.4720    0.0000 C   0  0
   18.9560  -13.0590    0.0000 O   0  0
   18.2420  -10.9960    0.0000 C   0  0  2  0  0  0
   18.9560  -10.5840    0.0000 C   0  0  1  0  0  0
   18.9560   -9.7590    0.0000 C   0  0  2  0  0  0
   18.2420   -9.3460    0.0000 O   0  0
   17.5270   -9.7590    0.0000 C   0  0  2  0  0  0
   18.2420  -11.8220    0.0000 O   0  0
   19.6710  -10.9960    0.0000 O   0  0
   19.6710   -9.3460    0.0000 C   0  0
   19.6710   -8.5220    0.0000 O   0  0
   16.8130   -9.3460    0.0000 O   0  0
   16.8130   -8.5220    0.0000 C   0  0  2  0  0  0
   16.0980   -8.1090    0.0000 C   0  0  1  0  0  0
   16.0980   -7.2840    0.0000 C   0  0  1  0  0  0
   16.8130   -6.8720    0.0000 O   0  0
   17.5270   -7.2840    0.0000 C   0  0  1  0  0  0
   17.5270   -8.1090    0.0000 C   0  0  1  0  0  0
   18.2420   -8.5220    0.0000 O   0  0
   18.2420   -6.8720    0.0000 C   0  0
   18.9560   -7.2840    0.0000 O   0  0
   15.3840   -6.8720    0.0000 O   0  0
   15.3840   -8.5220    0.0000 O   0  0
   15.3840   -6.0460    0.0000 C   0  0  1  0  0  0
   14.6690   -5.6340    0.0000 C   0  0  1  0  0  0
   16.0980   -5.6340    0.0000 C   0  0  1  0  0  0
   16.8130   -6.0460    0.0000 C   0  0
   16.0980   -4.8090    0.0000 O   0  0
   17.5270   -5.6340    0.0000 O   0  0
   13.9550   -6.0460    0.0000 C   0  0  2  0  0  0
   14.6690   -4.8090    0.0000 O   0  0
   13.9550   -6.8720    0.0000 C   0  0
   13.2400   -5.6340    0.0000 N   0  0
   14.6690   -7.2840    0.0000 O   0  0
   12.5260   -6.8720    0.0000 C   0  0
   12.5260   -6.0460    0.0000 C   0  0
   11.8110   -5.6340    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 10  1  6
  2  3  1  0
  2 11  1  1
  3  4  1  0
  3 12  1  6
  4  5  1  0
  5  6  1  0
  5  7  1  1
  6  9  1  6
  7  8  1  0
  8 14  1  0
  8 18  1  0
 12 13  1  0
 14 15  1  0
 14 19  1  6
 15 16  1  0
 15 20  1  1
 16 17  1  0
 16 21  1  6
 17 18  1  0
 18 23  1  1
 21 22  1  0
 24 23  1  6
 24 25  1  0
 24 29  1  0
 25 26  1  0
 25 34  1  6
 26 27  1  0
 26 33  1  6
 27 28  1  0
 28 29  1  0
 28 31  1  6
 29 30  1  1
 31 32  1  0
 35 33  1  1
 35 36  1  0
 35 37  1  0
 36 41  1  0
 36 42  1  1
 37 38  1  0
 37 39  1  6
 38 40  1  0
 41 43  1  0
 41 44  1  6
 43 45  2  0
 44 47  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
A-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp

> <Source_Id>
HMDB06699

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
A-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp

> <Canonical_Smiles>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O)[C@H](O)CO

> <MMDid>
13587

> <Molecular_Formula>
C26H45NO21

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.248414

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   19.3880   -8.9200    0.0000 O   0  0
   20.8170   -8.9200    0.0000 O   0  0
   20.8170  -10.5700    0.0000 O   0  0
   19.3880  -11.3960    0.0000 O   0  0
   17.9590  -10.5700    0.0000 O   0  0
   20.1020   -6.8580    0.0000 O   0  0
   18.9030   -8.7630    0.0000 O   0  0
   18.6730   -6.8580    0.0000 O   0  0
   20.8170   -6.4460    0.0000 O   0  0
   22.9600   -6.8580    0.0000 O   0  0
   22.2460   -8.0950    0.0000 N   0  0
   20.1020  -10.1580    0.0000 C   0  0  1  0  0  0
   19.3880  -10.5700    0.0000 C   0  0  1  0  0  0
   20.1020   -9.3330    0.0000 C   0  0  1  0  0  0
   18.6730  -10.1580    0.0000 C   0  0  1  0  0  0
   18.6730   -9.3330    0.0000 C   0  0  2  0  0  0
   20.8170   -8.0950    0.0000 C   0  0  1  0  0  0
   20.1020   -7.6830    0.0000 C   0  0  1  0  0  0
   21.5310   -7.6830    0.0000 C   0  0  2  0  0  0
   17.9590   -8.9200    0.0000 C   0  0
   19.3880   -8.0950    0.0000 C   0  0  1  0  0  0
   18.6730   -7.6830    0.0000 C   0  0
   21.5310   -6.8580    0.0000 C   0  0
   22.9600   -7.6830    0.0000 C   0  0
   23.6750   -8.0950    0.0000 C   0  0
  1 14  1  0
  1 16  1  0
 14  2  1  1
 17  2  1  1
 12  3  1  1
 13  4  1  6
 15  5  1  6
 18  6  1  1
 21  7  1  6
  8 22  1  0
  9 23  2  0
 10 24  2  0
 19 11  1  6
 11 24  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 20  1  6
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 23  1  0
 21 22  1  0
 24 25  1  0
M  END
> <Synonyms>
3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose

> <Source_Id>
HMDB06700

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(=O)C)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
13588

> <Molecular_Formula>
C14H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.147849

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   14.4180  -11.9550    0.0000 C   0  0  1  0  0  0
   14.4180  -12.7800    0.0000 C   0  0  2  0  0  0
   15.1330  -13.1920    0.0000 C   0  0
   15.8470  -12.7800    0.0000 C   0  0
   15.8470  -11.9550    0.0000 C   0  0
   15.1330  -11.5420    0.0000 O   0  0
   13.7040  -13.1920    0.0000 O   0  0
   15.1330  -14.0170    0.0000 O   0  0
   16.5620  -13.1920    0.0000 O   0  0
   16.5620  -11.5420    0.0000 C   0  0
   13.7040  -11.5420    0.0000 O   0  0
   13.7040  -10.7170    0.0000 C   0  0
   12.9890  -10.3050    0.0000 C   0  0  1  0  0  0
   12.9890   -9.4800    0.0000 O   0  0
   12.2750  -10.7170    0.0000 C   0  0
   11.5600  -10.3050    0.0000 O   0  0
   14.4180  -10.3050    0.0000 C   0  0  2  0  0  0
   14.4180   -9.4800    0.0000 O   0  0
   15.1330  -10.7170    0.0000 C   0  0
   15.6180  -11.3850    0.0000 O   0  0
   15.8470  -10.3050    0.0000 C   0  0
   15.8470   -9.4800    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 11  1  6
  2  3  1  0
  2  7  1  6
  3  4  1  0
  3  8  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
3-O-a-L-Fucopyranosyl-D-glucose

> <Source_Id>
HMDB06701

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-O-a-L-Fucopyranosyl-D-glucose

> <Canonical_Smiles>
CC1O[C@@H](OC([C@@H](O)C=O)[C@H](O)C(O)CO)[C@@H](O)C(O)C1O

> <MMDid>
13589

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
   13.3360   -8.0960    0.0000 C   0  0  1  0  0  0
   14.0360   -7.6580    0.0000 C   0  0  2  0  0  0
   14.7640   -8.0450    0.0000 C   0  0  1  0  0  0
   14.7940   -8.8700    0.0000 C   0  0  1  0  0  0
   14.0940   -9.3070    0.0000 O   0  0
   13.3660   -8.9210    0.0000 C   0  0  1  0  0  0
   15.5220   -9.2560    0.0000 O   0  0
   15.5520  -10.0810    0.0000 C   0  0
   16.2810  -10.4680    0.0000 C   0  0  1  0  0  0
   16.3100  -11.2920    0.0000 O   0  0
   15.6110  -11.7300    0.0000 C   0  0  1  0  0  0
   14.8820  -11.3430    0.0000 C   0  0  1  0  0  0
   14.8530  -10.5190    0.0000 C   0  0  2  0  0  0
   16.9610  -10.0420    0.0000 O   0  0
   17.7080  -10.4060    0.0000 C   0  0
   17.7440  -11.2310    0.0000 C   0  0  1  0  0  0
   18.4750  -11.6120    0.0000 C   0  0  2  0  0  0
   19.1710  -11.1690    0.0000 O   0  0
   19.1360  -10.3450    0.0000 C   0  0  2  0  0  0
   18.4050   -9.9640    0.0000 C   0  0  2  0  0  0
   19.9800  -10.1600    0.0000 O   0  0
   20.1560   -9.3440    0.0000 C   0  0  2  0  0  0
   19.5780   -8.7560    0.0000 C   0  0  2  0  0  0
   19.7990   -7.9610    0.0000 C   0  0  1  0  0  0
   20.5980   -7.7550    0.0000 O   0  0
   21.1760   -8.3440    0.0000 C   0  0  1  0  0  0
   20.9550   -9.1380    0.0000 C   0  0  2  0  0  0
   19.6560   -7.0750    0.0000 O   0  0
   19.6550   -6.2160    0.0000 C   0  0  2  0  0  0
   18.9520   -5.7300    0.0000 C   0  0  1  0  0  0
   20.3900   -5.7220    0.0000 C   0  0  1  0  0  0
   21.2320   -5.8820    0.0000 C   0  0  2  0  0  0
   20.4580   -4.8850    0.0000 O   0  0
   22.2540   -5.7300    0.0000 C   0  0
   22.0850   -6.0200    0.0000 O   0  0
   22.9230   -5.6560    0.0000 O   0  0
   18.1070   -5.5400    0.0000 C   0  0
   18.3450   -5.1150    0.0000 O   0  0
   17.2470   -5.4660    0.0000 O   0  0
   12.6660   -9.3580    0.0000 C   0  0
   12.6080   -7.7100    0.0000 O   0  0
   14.0060   -6.8340    0.0000 O   0  0
   15.4640   -7.6070    0.0000 O   0  0
   14.1240  -10.1320    0.0000 O   0  0
   14.1830  -11.7810    0.0000 O   0  0
   15.6400  -12.5540    0.0000 C   0  0
   14.9410  -12.9920    0.0000 O   0  0
   17.1280  -11.8530    0.0000 O   0  0
   17.8400   -9.2700    0.0000 N   0  0
   18.7810  -12.4370    0.0000 C   0  0
   19.2100  -13.1880    0.0000 O   0  0
   21.6800   -9.6250    0.0000 O   0  0
   18.9020   -8.2370    0.0000 O   0  0
   22.0500   -8.4330    0.0000 C   0  0
   22.8520   -8.7580    0.0000 O   0  0
   17.7940   -7.9970    0.0000 C   0  0
   17.2220   -8.6390    0.0000 C   0  0
   16.7160   -7.9220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 41  1  1
  2  3  1  0
  2 42  1  1
  3  4  1  0
  3 43  1  6
  4  5  1  0
  4  7  1  6
  5  6  1  0
  6 40  1  1
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 14  1  6
 10 11  1  0
 11 12  1  0
 11 46  1  6
 12 13  1  0
 12 45  1  6
 13 44  1  6
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 48  1  1
 17 18  1  0
 17 50  1  6
 18 19  1  0
 19 20  1  0
 19 21  1  6
 20 49  1  1
 22 21  1  6
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 53  1  1
 24 25  1  0
 24 28  1  6
 25 26  1  0
 26 27  1  0
 26 54  1  6
 27 52  1  6
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 37  1  0
 30 38  1  1
 31 32  1  0
 31 33  1  6
 32 34  1  0
 32 35  1  6
 34 36  2  0
 37 39  1  0
 46 47  1  0
 49 57  1  0
 50 51  1  0
 54 55  1  0
 56 57  1  0
 57 58  2  0
M  END
> <Synonyms>
Lacto-n-fucopentaose I

> <Source_Id>
HMDB06705

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-n-fucopentaose I

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]4O)[C@@H]3NC(=O)C)[C@@H](O)[C@H](O)[C@
@H]1O

> <MMDid>
13590

> <Molecular_Formula>
C32H55NO25

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.306324

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
   23.9480   -2.0750    0.0000 O   0  0
   25.3780   -2.0750    0.0000 O   0  0
   25.3780    0.4000    0.0000 O   0  0
   23.9480   -4.5500    0.0000 O   0  0
   22.5200   -4.5500    0.0000 O   0  0
   26.8060    0.4000    0.0000 O   0  0
   26.8060   -0.4250    0.0000 O   0  0
   22.5200   -2.9000    0.0000 O   0  0
   25.3780   -2.9000    0.0000 O   0  0
   21.8050   -6.6120    0.0000 O   0  0
   25.3780    2.0500    0.0000 O   0  0
   26.8060    2.8750    0.0000 O   0  0
   20.3760   -6.6120    0.0000 O   0  0
   27.5210   -1.6620    0.0000 O   0  0
   28.2350    2.0500    0.0000 O   0  0
   26.0920   -4.1380    0.0000 O   0  0
   23.2340   -6.6120    0.0000 O   0  0
   21.8050   -8.2620    0.0000 O   0  0
   20.3760   -9.0880    0.0000 O   0  0
   28.9500    0.8120    0.0000 O   0  0
   18.9470   -8.2620    0.0000 O   0  0
   21.0910   -4.5500    0.0000 O   0  0
   23.2340   -1.6620    0.0000 O   0  0
   24.6630   -5.7880    0.0000 O   0  0
   19.6620   -5.3750    0.0000 O   0  0
   23.9480   -0.4250    0.0000 N   0  0
   25.3780   -0.4250    0.0000 C   0  0
   24.6630   -0.8380    0.0000 C   0  0  2  0  0  0
   24.6630   -1.6620    0.0000 C   0  0
   23.9480   -2.9000    0.0000 C   0  0  2  0  0  0
   26.0920   -0.8380    0.0000 C   0  0  1  0  0  0
   26.0920   -1.6620    0.0000 C   0  0  1  0  0  0
   23.2340   -3.3120    0.0000 C   0  0  2  0  0  0
   24.6630   -3.3120    0.0000 C   0  0  2  0  0  0
   23.2340   -4.1380    0.0000 C   0  0  1  0  0  0
   24.6630   -4.1380    0.0000 C   0  0  1  0  0  0
   26.0920    0.8120    0.0000 C   0  0
   26.0920    1.6380    0.0000 C   0  0  1  0  0  0
   26.8060    2.0500    0.0000 C   0  0
   26.8060   -2.0750    0.0000 C   0  0
   27.5210    1.6380    0.0000 C   0  0
   22.5200   -5.3750    0.0000 C   0  0  1  0  0  0
   27.5210    0.8120    0.0000 C   0  0  1  0  0  0
   21.8050   -5.7880    0.0000 C   0  0
   25.3780   -4.5500    0.0000 C   0  0
   23.2340   -5.7880    0.0000 C   0  0
   21.0910   -7.0250    0.0000 C   0  0  2  0  0  0
   21.0910   -7.8500    0.0000 C   0  0  2  0  0  0
   23.2340   -0.8380    0.0000 C   0  0
   28.2350    0.4000    0.0000 C   0  0
   20.3760   -8.2620    0.0000 C   0  0
   19.6620   -7.8500    0.0000 C   0  0
   21.0910   -5.3750    0.0000 C   0  0  2  0  0  0
   19.6620   -7.0250    0.0000 C   0  0  2  0  0  0
   23.9480   -5.3750    0.0000 C   0  0
   22.5200   -0.4250    0.0000 C   0  0
   18.9470   -6.6120    0.0000 C   0  0
   20.3760   -5.7880    0.0000 C   0  0
  1 29  1  0
 30  1  1  1
  2 29  1  0
  2 32  1  0
  3 27  1  0
  3 37  1  0
  4 35  1  0
  4 36  1  0
 35  5  1  1
 42  5  1  6
  6 37  1  0
  6 43  1  0
 31  7  1  6
 33  8  1  6
 34  9  1  1
 10 44  1  0
 47 10  1  1
 38 11  1  6
 12 39  1  0
 13 47  1  0
 13 54  1  0
 14 40  1  0
 15 41  1  0
 16 45  1  0
 17 46  1  0
 48 18  1  1
 19 51  1  0
 20 50  1  0
 21 52  1  0
 53 22  1  6
 23 49  2  0
 24 55  1  0
 25 58  2  0
 28 26  1  6
 26 49  1  0
 27 28  1  0
 27 31  1  0
 28 29  1  0
 30 33  1  0
 30 34  1  0
 31 32  1  0
 32 40  1  1
 33 35  1  0
 34 36  1  0
 36 45  1  1
 37 38  1  0
 38 39  1  0
 39 41  1  0
 41 43  1  0
 42 44  1  0
 42 46  1  0
 43 50  1  1
 44 53  1  0
 46 55  1  0
 47 48  1  0
 48 51  1  0
 49 56  1  0
 51 52  1  0
 52 54  1  0
 53 58  1  0
 54 57  1  6
M  END
> <Synonyms>
Lacto-N-fucopentaose V

> <Source_Id>
HMDB06706

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Lacto-N-fucopentaose V

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC([C@@H](O)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)C(OC4O[C@H](CO)C(O)C(O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)C(O)CO)[C@@H](O)C(O)C1O

> <MMDid>
13591

> <Molecular_Formula>
C32H55NO25

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.306324

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
   12.7770   -9.5450    0.0000 O   0  0
   14.2060  -10.3700    0.0000 O   0  0
   12.7770   -7.8950    0.0000 O   0  0
   15.6350   -9.5450    0.0000 O   0  0
   12.7770   -5.4200    0.0000 C   0  0
    9.9190   -5.4200    0.0000 C   0  0
   12.0630   -5.8330    0.0000 C   0  0
   10.6340   -5.8330    0.0000 C   0  0
    9.2050   -5.8330    0.0000 C   0  0
   13.4920   -5.8330    0.0000 C   0  0
   11.3480   -5.4200    0.0000 C   0  0
   14.2060   -7.0700    0.0000 C   0  0
   14.2060   -7.8950    0.0000 C   0  0
    7.7760   -5.8330    0.0000 C   0  0
   13.4920   -6.6580    0.0000 C   0  0
    8.4900   -5.4200    0.0000 C   0  0
    7.0620   -5.4200    0.0000 C   0  0
   14.9210   -8.3080    0.0000 C   0  0
    6.3470   -5.8330    0.0000 C   0  0
   10.6340   -6.6580    0.0000 C   0  0
   14.2060   -5.4200    0.0000 C   0  0
   13.4920   -8.3080    0.0000 C   0  0
    7.7760   -6.6580    0.0000 C   0  0
   14.9210   -9.1330    0.0000 C   0  0
   13.4920   -9.1330    0.0000 C   0  0
   14.2060   -9.5450    0.0000 C   0  0
   15.6350   -7.8950    0.0000 C   0  0
    5.6330   -5.4200    0.0000 C   0  0
    5.6330   -4.5950    0.0000 C   0  0
    6.3470   -4.1830    0.0000 C   0  0
    4.9180   -4.1830    0.0000 C   0  0
   12.7770  -10.3700    0.0000 C   0  0
   13.4920  -10.7830    0.0000 C   0  0
  1 25  1  0
  1 32  1  0
  2 26  1  0
  2 33  1  0
  3 22  2  0
  4 24  2  0
  5  7  1  0
  5 10  1  0
  6  8  1  0
  6  9  1  0
  7 11  1  0
  8 11  2  0
  8 20  1  0
  9 16  1  0
 10 15  2  0
 10 21  1  0
 12 13  1  0
 12 15  1  0
 13 18  2  0
 13 22  1  0
 14 16  2  0
 14 17  1  0
 14 23  1  0
 17 19  1  0
 18 24  1  0
 18 27  1  0
 19 28  1  0
 22 25  1  0
 24 26  1  0
 25 26  2  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
M  END
> <Synonyms>
Ubiquinone Q4
LMPR02010003

> <Source_Id>
HMDB06710
LMPR02010003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ubiquinone Q4

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
13592

> <Molecular_Formula>
C29H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.30831

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   13.4450  -13.2110    0.0000 O   0  0
   16.7570   -9.5330    0.0000 C   0  0  2  0  0  0
   17.5110   -9.8680    0.0000 C   0  0
   16.2050  -10.1460    0.0000 C   0  0
   17.4240  -10.6890    0.0000 C   0  0
   16.6170  -10.8600    0.0000 C   0  0
   16.5020   -8.7480    0.0000 C   0  0
   18.2250   -9.4560    0.0000 C   0  0  1  0  0  0
   15.3980   -9.9740    0.0000 C   0  0
   17.3700   -8.9810    0.0000 C   0  0
   15.6950   -8.5760    0.0000 C   0  0
   15.1430   -9.1900    0.0000 C   0  0
   18.9400   -9.8680    0.0000 C   0  0
   18.2250   -8.6310    0.0000 C   0  0
   14.8460  -10.5870    0.0000 C   0  0
   19.6540   -9.4560    0.0000 C   0  0
   20.3680   -9.8680    0.0000 C   0  0
   14.0390  -10.4160    0.0000 C   0  0
   21.0830   -9.4560    0.0000 C   0  0
   13.4870  -11.0290    0.0000 C   0  0
   13.7420  -11.8140    0.0000 C   0  0
   21.0830   -8.6310    0.0000 C   0  0
   21.7970   -9.8680    0.0000 C   0  0
   12.6800  -10.8570    0.0000 C   0  0
   13.1900  -12.4260    0.0000 C   0  0  2  0  0  0
   12.1280  -11.4700    0.0000 C   0  0
   12.3830  -12.2550    0.0000 C   0  0
   12.4250  -10.0730    0.0000 C   0  0
 25  1  1  1
  2  3  1  0
  2  4  1  0
  2  7  1  6
  2 10  1  1
  3  5  1  0
  3  8  1  0
  4  6  1  0
  4  9  1  0
  5  6  1  0
  7 11  1  0
  8 13  1  0
  8 14  1  6
  9 12  1  0
  9 15  2  0
 11 12  1  0
 13 16  1  0
 15 18  1  0
 16 17  1  0
 17 19  1  0
 18 20  2  0
 19 22  1  0
 19 23  1  0
 20 21  1  0
 20 24  1  0
 21 25  1  0
 24 26  1  0
 24 28  2  0
 25 27  1  0
 26 27  1  0
M  END
> <Synonyms>
5,6-trans-Vitamin D3

> <Source_Id>
HMDB06719

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-trans-Vitamin D3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CCC2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
13593

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
   18.3480  -10.0490    0.0000 O   0  0
   20.1900   -8.5090    0.0000 O   0  0
   16.7130   -5.1950    0.0000 O   0  0
   16.1190   -7.9910    0.0000 C   0  0  2  0  0  0
   16.2050   -8.8110    0.0000 C   0  0
   15.3120   -7.8190    0.0000 C   0  0
   15.4510   -9.1470    0.0000 C   0  0
   14.8990   -8.5340    0.0000 C   0  0
   16.6710   -7.3780    0.0000 C   0  0
   16.9200   -9.2240    0.0000 C   0  0  1  0  0  0
   15.0570   -7.0340    0.0000 C   0  0
   16.9040   -8.2460    0.0000 C   0  0
   16.4160   -6.5930    0.0000 C   0  0
   15.6090   -6.4210    0.0000 C   0  0
   17.6340   -8.8110    0.0000 C   0  0
   16.9200  -10.0490    0.0000 C   0  0
   14.2500   -6.8630    0.0000 C   0  0
   18.3480   -9.2240    0.0000 C   0  0
   19.0630   -8.8110    0.0000 C   0  0
   13.9950   -6.0780    0.0000 C   0  0
   19.7770   -9.2240    0.0000 C   0  0
   14.5470   -5.4650    0.0000 C   0  0
   19.3650   -9.9380    0.0000 C   0  0
   20.4920   -9.6360    0.0000 C   0  0
   15.3540   -5.6370    0.0000 C   0  0
   14.2920   -4.6810    0.0000 C   0  0
   15.9060   -5.0240    0.0000 C   0  0  1  0  0  0
   14.8440   -4.0680    0.0000 C   0  0
   15.6510   -4.2390    0.0000 C   0  0
   13.4850   -4.5090    0.0000 C   0  0
  1 18  1  0
  2 21  1  0
 27  3  1  1
  4  5  1  0
  4  6  1  0
  4  9  1  6
  4 12  1  1
  5  7  1  0
  5 10  1  0
  6  8  1  0
  6 11  1  0
  7  8  1  0
  9 13  1  0
 10 15  1  0
 10 16  1  1
 11 14  1  0
 11 17  2  0
 13 14  1  0
 15 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 25 27  1  0
 26 28  1  0
 26 30  2  0
 27 29  1  0
 28 29  1  0
M  END
> <Synonyms>
23S,25-dihydroxyvitamin D3

> <Source_Id>
HMDB06720

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
23S,25-dihydroxyvitamin D3

> <Canonical_Smiles>
C[C@H](CC(O)CC(C)(C)O)C1CCC2\C(=C\C=C\3/C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
13594

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   21.1760   -7.5110    0.0000 O   0  0
   13.0930   -8.7520    0.0000 O   0  0
   17.1050   -6.9920    0.0000 C   0  0  2  0  0  0
   17.1920   -7.8130    0.0000 C   0  0
   16.2980   -6.8210    0.0000 C   0  0
   16.4380   -8.1480    0.0000 C   0  0
   15.8860   -7.5350    0.0000 C   0  0
   17.6570   -6.3790    0.0000 C   0  0
   17.9060   -8.2250    0.0000 C   0  0  1  0  0  0
   16.0430   -6.0360    0.0000 C   0  0
   17.8900   -7.2470    0.0000 C   0  0
   17.4020   -5.5940    0.0000 C   0  0
   16.5950   -5.4230    0.0000 C   0  0
   18.6200   -7.8130    0.0000 C   0  0
   17.9060   -9.0500    0.0000 C   0  0
   15.2360   -5.8640    0.0000 C   0  0
   19.3350   -8.2250    0.0000 C   0  0
   20.0490   -7.8130    0.0000 C   0  0
   14.5220   -6.2770    0.0000 C   0  0
   20.7640   -8.2250    0.0000 C   0  0
   14.5220   -7.1020    0.0000 C   0  0
   13.8080   -7.5140    0.0000 C   0  0
   20.3510   -8.9400    0.0000 C   0  0
   21.4780   -8.6380    0.0000 C   0  0
   15.2360   -7.5140    0.0000 C   0  0
   13.8080   -8.3400    0.0000 C   0  0  1  0  0  0
   15.2360   -8.3400    0.0000 C   0  0
   14.5220   -8.7520    0.0000 C   0  0
   15.9510   -7.1020    0.0000 C   0  0
  1 20  1  0
 26  2  1  1
  3  4  1  0
  3  5  1  0
  3  8  1  6
  3 11  1  1
  4  6  1  0
  4  9  1  0
  5  7  1  0
  5 10  1  0
  6  7  1  0
  8 12  1  0
  9 14  1  0
  9 15  1  1
 10 13  1  0
 10 16  2  0
 12 13  1  0
 14 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  2  0
 20 23  1  0
 20 24  1  0
 21 22  1  0
 21 25  1  0
 22 26  1  0
 25 27  1  0
 25 29  2  0
 26 28  1  0
 27 28  1  0
M  END
> <Synonyms>
5,6-trans-25-Hydroxyvitamin D3

> <Source_Id>
HMDB06721

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-trans-25-Hydroxyvitamin D3

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1CCC2\C(=C/C=C\3/C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
13595

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   13.0150   -7.8890    0.0000 C   0  0
   12.7600   -8.6730    0.0000 C   0  0
   13.3120   -9.2860    0.0000 C   0  0
   14.1190   -9.1150    0.0000 C   0  0
   14.3740   -8.3300    0.0000 C   0  0
   13.8220   -7.7170    0.0000 C   0  0
   14.6710   -9.7280    0.0000 C   0  0
   15.4780   -9.5560    0.0000 C   0  0
   16.0300  -10.1700    0.0000 C   0  0
   15.7750  -10.9540    0.0000 C   0  0
   16.8370   -9.9980    0.0000 C   0  0
   17.3890  -10.6110    0.0000 C   0  0  2  0  0  0
   17.1340  -11.3960    0.0000 C   0  0
   16.3270  -11.5670    0.0000 C   0  0
   17.2500   -9.2840    0.0000 C   0  0
   18.0570   -9.4550    0.0000 C   0  0
   18.1430  -10.2760    0.0000 C   0  0  2  0  0  0
   18.8570  -10.6880    0.0000 C   0  0  2  0  0  0
   18.8570  -11.5130    0.0000 C   0  0
   19.5720  -10.2760    0.0000 C   0  0
   20.2860  -10.6880    0.0000 C   0  0
   21.0010  -10.2760    0.0000 C   0  0
   21.7150  -10.6880    0.0000 C   0  0
   21.3030  -11.4030    0.0000 C   0  0
   22.1280   -9.9740    0.0000 C   0  0
   22.4300  -11.1010    0.0000 O   0  0
   15.1810   -8.1590    0.0000 C   0  0
   13.0570  -10.0710    0.0000 O   0  0
   18.0020  -11.1630    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  3 28  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  5 27  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  1
 12 17  1  0
 12 29  1  6
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <Synonyms>
25-Hydroxytachysterol3

> <Source_Id>
HMDB06722

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25-Hydroxytachysterol3

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CCC2C(=CCC[C@]12C)\C=C\C3=C(C)CCCC3O

> <MMDid>
13596

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
   11.9370    0.2710    0.0000 O   0  0
   12.6510    1.5090    0.0000 O   0  0
    7.6500    2.7460    0.0000 C   0  0  1  0  0  0
    8.3640    3.1590    0.0000 C   0  0  2  0  0  0
    9.0790    2.7460    0.0000 C   0  0  1  0  0  0
    9.0790    1.9210    0.0000 C   0  0  1  0  0  0
    7.0370    3.2980    0.0000 C   0  0  2  0  0  0
    7.6500    1.9210    0.0000 C   0  0
    9.7930    1.5090    0.0000 C   0  0  2  0  0  0
    8.1930    3.9660    0.0000 C   0  0
    8.3640    1.5090    0.0000 C   0  0
    7.3720    4.0520    0.0000 C   0  0
    9.7930    3.1590    0.0000 C   0  0
    6.2300    3.1270    0.0000 C   0  0  1  0  0  0
    6.8960    2.4110    0.0000 C   0  0
   10.5080    1.9210    0.0000 C   0  0
    9.7930    0.6840    0.0000 C   0  0
   10.5080    2.7460    0.0000 C   0  0
    9.0790    1.0960    0.0000 C   0  0
   11.2220    1.5090    0.0000 C   0  0
   10.5080    0.2710    0.0000 C   0  0
    5.6780    3.7400    0.0000 C   0  0
   11.2220    0.6840    0.0000 C   0  0  2  0  0  0
    5.9750    2.3420    0.0000 C   0  0
    4.8710    3.5680    0.0000 C   0  0
    4.3190    4.1820    0.0000 C   0  0
    3.5120    4.0100    0.0000 C   0  0
   12.6510    0.6840    0.0000 C   0  0
   13.3660    0.2710    0.0000 C   0  0
    3.2570    3.2250    0.0000 C   0  0
    2.9600    4.6230    0.0000 C   0  0
   14.0800    0.6840    0.0000 C   0  0
   14.7950    0.2710    0.0000 C   0  0
   15.5090    0.6840    0.0000 C   0  0
   16.2240    0.2710    0.0000 C   0  0
   16.9380    0.6840    0.0000 C   0  0
   17.6520    0.2710    0.0000 C   0  0
   18.3670    0.6840    0.0000 C   0  0
   19.0810    0.2710    0.0000 C   0  0
   19.7960    0.6840    0.0000 C   0  0
   20.5100    0.2710    0.0000 C   0  0
   21.2250    0.6840    0.0000 C   0  0
   21.9390    0.2710    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Synonyms>
CE(14:0)
LMST01020004

> <Source_Id>
HMDB06725
LMST01020004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13597

> <Molecular_Formula>
C41H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.55323

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
    7.3970    3.2090    0.0000 O   0  0
    8.1120    1.9720    0.0000 O   0  0
    3.1100    0.7340    0.0000 C   0  0  1  0  0  0
    3.1100    1.5590    0.0000 C   0  0  2  0  0  0
    3.8250    1.9720    0.0000 C   0  0  1  0  0  0
    4.5390    1.5590    0.0000 C   0  0  1  0  0  0
    2.3260    0.4790    0.0000 C   0  0  2  0  0  0
    3.8250    0.3220    0.0000 C   0  0
    5.2540    1.9720    0.0000 C   0  0  2  0  0  0
    2.3260    1.8140    0.0000 C   0  0
    4.5390    0.7340    0.0000 C   0  0
    1.8410    1.1460    0.0000 C   0  0
    3.8250    2.7960    0.0000 C   0  0
    2.0710   -0.3060    0.0000 C   0  0  1  0  0  0
    3.0240   -0.0860    0.0000 C   0  0
    5.2540    2.7960    0.0000 C   0  0
    5.9680    1.5590    0.0000 C   0  0
    4.5390    3.2090    0.0000 C   0  0
    5.2540    1.1460    0.0000 C   0  0
    5.9680    3.2090    0.0000 C   0  0
    6.6830    1.9720    0.0000 C   0  0
    1.2640   -0.4770    0.0000 C   0  0
    6.6830    2.7960    0.0000 C   0  0  2  0  0  0
    2.6230   -0.9190    0.0000 C   0  0
    1.0090   -1.2620    0.0000 C   0  0
    0.2020   -1.4330    0.0000 C   0  0
   -0.0530   -2.2180    0.0000 C   0  0
    8.1120    2.7960    0.0000 C   0  0
    8.8260    3.2090    0.0000 C   0  0
    0.4990   -2.8310    0.0000 C   0  0
   -0.8600   -2.3890    0.0000 C   0  0
    9.5410    2.7960    0.0000 C   0  0
   10.2550    3.2090    0.0000 C   0  0
   10.9700    2.7960    0.0000 C   0  0
   10.9700    1.9720    0.0000 C   0  0
   10.2550    1.5590    0.0000 C   0  0
   10.2550    0.7340    0.0000 C   0  0
    9.5410    0.3220    0.0000 C   0  0
    8.8260    0.7340    0.0000 C   0  0
    8.1120    0.3220    0.0000 C   0  0
    8.1120   -0.5030    0.0000 C   0  0
    8.8260   -0.9160    0.0000 C   0  0
    8.8260   -1.7410    0.0000 C   0  0
    8.1120   -2.1540    0.0000 C   0  0
    7.3970   -1.7410    0.0000 C   0  0
    6.6830   -2.1540    0.0000 C   0  0
    5.9680   -1.7410    0.0000 C   0  0
    5.2540   -2.1540    0.0000 C   0  0
    4.5390   -1.7410    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
CE(20:4)
LMST01020014

> <Source_Id>
HMDB06726
LMST01020014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(20:4)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13598

> <Molecular_Formula>
C47H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.58453

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
   14.1440   -7.2390    0.0000 O   0  0
    9.8570   -4.7640    0.0000 C   0  0  1  0  0  0
   10.5720   -4.3520    0.0000 C   0  0
   11.2860   -4.7640    0.0000 C   0  0
   11.2860   -5.5890    0.0000 C   0  0
    9.2440   -4.2120    0.0000 C   0  0
    9.8570   -5.5890    0.0000 C   0  0
   12.0000   -6.0020    0.0000 C   0  0  2  0  0  0
   10.4000   -3.5450    0.0000 C   0  0
   10.5720   -6.0020    0.0000 C   0  0
    9.5800   -3.4580    0.0000 C   0  0
   12.0000   -4.3520    0.0000 C   0  0
    8.4370   -4.3840    0.0000 C   0  0  1  0  0  0
    9.1030   -5.1000    0.0000 C   0  0
   12.7150   -5.5890    0.0000 C   0  0
   12.0000   -6.8270    0.0000 C   0  0
   12.7150   -4.7640    0.0000 C   0  0
   11.2860   -6.4140    0.0000 C   0  0
   13.4290   -6.0020    0.0000 C   0  0
   12.7150   -7.2390    0.0000 C   0  0
    7.8850   -3.7710    0.0000 C   0  0
   13.4290   -6.8270    0.0000 C   0  0  2  0  0  0
    8.1820   -5.1680    0.0000 C   0  0
    7.0780   -3.9420    0.0000 C   0  0
    6.5260   -3.3290    0.0000 C   0  0
    5.7190   -3.5010    0.0000 C   0  0
    5.4640   -4.2850    0.0000 C   0  0
    5.1670   -2.8880    0.0000 C   0  0
   29.8620   -7.2390    0.0000 C   0  0
   29.1480   -6.8270    0.0000 C   0  0
   28.4330   -7.2390    0.0000 C   0  0
   27.7190   -6.8270    0.0000 C   0  0
   27.0040   -7.2390    0.0000 C   0  0
   26.2900   -6.8270    0.0000 C   0  0
   25.5750   -7.2390    0.0000 C   0  0
   24.8610   -6.8270    0.0000 C   0  0
   24.1460   -7.2390    0.0000 C   0  0
   23.4320   -6.8270    0.0000 C   0  0
   22.7180   -7.2390    0.0000 C   0  0
   22.0030   -6.8270    0.0000 C   0  0
   21.2890   -7.2390    0.0000 C   0  0
   20.5740   -6.8270    0.0000 C   0  0
   19.8600   -7.2390    0.0000 C   0  0
   19.1450   -6.8270    0.0000 C   0  0
   18.4310   -7.2390    0.0000 C   0  0
   17.7160   -6.8270    0.0000 C   0  0
   17.0020   -7.2390    0.0000 C   0  0
   16.2870   -6.8270    0.0000 C   0  0
   15.5730   -7.2390    0.0000 C   0  0
   14.8580   -6.8270    0.0000 C   0  0
   14.8580   -6.0020    0.0000 O   0  0
 22  1  1  1
  1 50  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
CE(22:0)

> <Source_Id>
HMDB06727

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13599

> <Molecular_Formula>
C49H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.67843

$$$$

  SciTegic01210910592D

 53 56  0  0  1  0            999 V2000
    7.7620    3.4210    0.0000 O   0  0
    9.1910    3.4210    0.0000 O   0  0
    7.7620   -1.5290    0.0000 C   0  0  1  0  0  0
    7.0480   -1.1170    0.0000 C   0  0  2  0  0  0
    7.0480   -0.2920    0.0000 C   0  0  1  0  0  0
    7.7620    0.1210    0.0000 C   0  0  1  0  0  0
    7.5900   -2.3360    0.0000 C   0  0  2  0  0  0
    8.4760   -1.1170    0.0000 C   0  0
    7.7620    0.9460    0.0000 C   0  0  2  0  0  0
    6.4340   -1.6690    0.0000 C   0  0
    8.4760   -0.2920    0.0000 C   0  0
    6.7700   -2.4220    0.0000 C   0  0
    6.3330    0.1210    0.0000 C   0  0
    8.1420   -2.9490    0.0000 C   0  0  1  0  0  0
    8.4290   -2.0140    0.0000 C   0  0
    7.0480    1.3580    0.0000 C   0  0
    8.4760    1.3580    0.0000 C   0  0
    6.3330    0.9460    0.0000 C   0  0
    8.4760    0.5330    0.0000 C   0  0
    7.0480    2.1830    0.0000 C   0  0
    8.4760    2.1830    0.0000 C   0  0
    7.8880   -3.7340    0.0000 C   0  0
    7.7620    2.5960    0.0000 C   0  0  2  0  0  0
    8.9490   -2.7780    0.0000 C   0  0
    8.4400   -4.3470    0.0000 C   0  0
    8.1850   -5.1320    0.0000 C   0  0
    8.7370   -5.7450    0.0000 C   0  0
    8.4760    3.8330    0.0000 C   0  0
    8.4760    4.6580    0.0000 C   0  0
    9.5440   -5.5730    0.0000 C   0  0
    8.4820   -6.5290    0.0000 C   0  0
    9.1910    5.0710    0.0000 C   0  0
    9.1910    5.8960    0.0000 C   0  0
    9.9050    6.3080    0.0000 C   0  0
   10.6200    5.8960    0.0000 C   0  0
   10.6200    5.0710    0.0000 C   0  0
   11.3340    4.6580    0.0000 C   0  0
   12.0490    5.0710    0.0000 C   0  0
   12.7630    4.6580    0.0000 C   0  0
   13.4780    5.0710    0.0000 C   0  0
   14.1920    4.6580    0.0000 C   0  0
   14.9070    5.0710    0.0000 C   0  0
   15.6210    4.6580    0.0000 C   0  0
   16.3360    5.0710    0.0000 C   0  0
   17.0500    4.6580    0.0000 C   0  0
   17.7640    5.0710    0.0000 C   0  0
   18.4790    4.6580    0.0000 C   0  0
   19.1940    5.0710    0.0000 C   0  0
   19.9080    4.6580    0.0000 C   0  0
   20.6220    5.0710    0.0000 C   0  0
   21.3370    4.6580    0.0000 C   0  0
   22.0510    5.0710    0.0000 C   0  0
   22.7660    4.6580    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
CE(24:1)
LMST01020020

> <Source_Id>
HMDB06728
LMST01020020

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(24:1)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13600

> <Molecular_Formula>
C51H90O2

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.69408

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
    7.7120    1.8450    0.0000 O   0  0
    8.4260    0.6080    0.0000 O   0  0
    3.4250   -0.6300    0.0000 C   0  0  1  0  0  0
    3.4250    0.1950    0.0000 C   0  0  2  0  0  0
    4.1400    0.6080    0.0000 C   0  0  1  0  0  0
    4.8540    0.1950    0.0000 C   0  0  1  0  0  0
    2.6400   -0.8850    0.0000 C   0  0  2  0  0  0
    4.1400   -1.0420    0.0000 C   0  0
    5.5680    0.6080    0.0000 C   0  0  2  0  0  0
    2.6400    0.4500    0.0000 C   0  0
    4.8540   -0.6300    0.0000 C   0  0
    2.1560   -0.2170    0.0000 C   0  0
    4.1400    1.4330    0.0000 C   0  0
    2.3860   -1.6690    0.0000 C   0  0  1  0  0  0
    3.3390   -1.4500    0.0000 C   0  0
    5.5680    1.4330    0.0000 C   0  0
    6.2830    0.1950    0.0000 C   0  0
    4.8540    1.8450    0.0000 C   0  0
    5.5680   -0.2170    0.0000 C   0  0
    6.2830    1.8450    0.0000 C   0  0
    6.9970    0.6080    0.0000 C   0  0
    1.5780   -1.8410    0.0000 C   0  0
    6.9970    1.4330    0.0000 C   0  0  2  0  0  0
    2.9380   -2.2820    0.0000 C   0  0
    1.3240   -2.6260    0.0000 C   0  0
    0.5170   -2.7970    0.0000 C   0  0
    0.2620   -3.5820    0.0000 C   0  0
    8.4260    1.4330    0.0000 C   0  0
    9.1410    1.8450    0.0000 C   0  0
    0.8140   -4.1950    0.0000 C   0  0
   -0.5450   -3.7530    0.0000 C   0  0
    9.8550    1.4330    0.0000 C   0  0
   10.5700    1.8450    0.0000 C   0  0
   11.2840    1.4330    0.0000 C   0  0
   11.9990    1.8450    0.0000 C   0  0
   12.7130    1.4330    0.0000 C   0  0
   12.7130    0.6080    0.0000 C   0  0
   11.9990    0.1950    0.0000 C   0  0
   11.9990   -0.6300    0.0000 C   0  0
   11.2840   -1.0420    0.0000 C   0  0
   10.5700   -0.6300    0.0000 C   0  0
    9.8550   -1.0420    0.0000 C   0  0
    9.8550   -1.8670    0.0000 C   0  0
   10.5700   -2.2800    0.0000 C   0  0
   10.5700   -3.1050    0.0000 C   0  0
   11.9990   -2.2800    0.0000 C   0  0
   11.9990   -3.1050    0.0000 C   0  0
   11.2840   -3.5170    0.0000 C   0  0
   12.7130   -1.8670    0.0000 C   0  0
   12.7130   -1.0420    0.0000 C   0  0
   13.4280   -0.6300    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 48  2  0
 46 47  1  0
 46 49  1  0
 47 48  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
CE(22:4)
LMST01020018

> <Source_Id>
HMDB06729
LMST01020018

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(22:4)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13601

> <Molecular_Formula>
C49H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.61583

$$$$

  SciTegic01210910592D

 43 43  0  0  1  0            999 V2000
    2.5660   -3.0140    0.0000 C   0  0
    2.5660   -2.1890    0.0000 C   0  0
    3.2810   -1.7760    0.0000 C   0  0
    3.9950   -2.1890    0.0000 C   0  0
    3.9950   -3.0140    0.0000 C   0  0
    3.2810   -3.4260    0.0000 C   0  0
    1.8520   -1.7760    0.0000 O   0  0
    4.7100   -3.4260    0.0000 C   0  0
    4.7100   -4.2510    0.0000 C   0  0  1  0  0  0
    3.9950   -4.6640    0.0000 C   0  0
    5.4240   -4.6640    0.0000 N   0  0
    3.9950   -5.4890    0.0000 O   0  0
    3.2810   -4.2510    0.0000 N   0  0
    6.8530   -4.6640    0.0000 C   0  0  1  0  0  0
    7.5680   -4.2510    0.0000 C   0  0
    8.2820   -4.6640    0.0000 C   0  0
    9.7110   -4.6640    0.0000 N   0  0
    6.1380   -4.2510    0.0000 C   0  0
    6.1380   -3.4260    0.0000 O   0  0
    8.9960   -4.2510    0.0000 C   0  0
    8.9960   -3.4260    0.0000 O   0  0
    6.8530   -5.4890    0.0000 N   0  0
    2.5660   -4.6640    0.0000 C   0  0  1  0  0  0
    2.5660   -5.4890    0.0000 C   0  0
    4.1010   -5.9870    0.0000 N   0  0
    3.2810   -5.9010    0.0000 C   0  0
    3.2810   -6.7260    0.0000 O   0  0
    1.1370   -4.6640    0.0000 N   0  0
    1.8520   -4.2510    0.0000 C   0  0
    1.8520   -3.4260    0.0000 O   0  0
    0.4230   -4.2510    0.0000 C   0  0  1  0  0  0
    0.4230   -3.4260    0.0000 C   0  0
   -1.0060   -4.2510    0.0000 N   0  0
   -1.7210   -4.6640    0.0000 C   0  0  1  0  0  0
   -2.4350   -4.2510    0.0000 C   0  0
   -0.2920   -4.6640    0.0000 C   0  0
   -0.2920   -5.4890    0.0000 O   0  0
   -3.1500   -5.4890    0.0000 O   0  0
   -3.1500   -4.6640    0.0000 C   0  0
   -3.8640   -4.2510    0.0000 O   0  0
   -1.7210   -5.4890    0.0000 C   0  0
   -2.4350   -5.9010    0.0000 O   0  0
   -1.0060   -5.9010    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
 10 12  2  0
 10 13  1  0
 11 18  1  0
 23 13  1  1
 14 15  1  0
 14 18  1  0
 14 22  1  6
 15 16  1  0
 16 20  1  0
 17 20  1  0
 18 19  2  0
 20 21  2  0
 23 24  1  0
 23 29  1  0
 24 26  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 28 31  1  0
 29 30  2  0
 31 32  1  6
 31 36  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  6
 34 41  1  0
 35 39  1  0
 36 37  2  0
 38 39  1  0
 39 40  2  0
 41 42  2  0
 41 43  1  0
M  END
> <Synonyms>
QYNAD

> <Source_Id>
HMDB06730

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
QYNAD

> <Canonical_Smiles>
C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
13602

> <Molecular_Formula>
C25H35N7O11

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.239458

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   15.6150   -5.3060    0.0000 O   0  0
   11.3280   -7.7810    0.0000 C   0  0  1  0  0  0
   11.3280   -6.9560    0.0000 C   0  0
   12.0430   -6.5440    0.0000 C   0  0
   12.7570   -6.9560    0.0000 C   0  0
   10.5440   -8.0360    0.0000 C   0  0
   12.0430   -8.1940    0.0000 C   0  0
   13.4720   -6.5440    0.0000 C   0  0  2  0  0  0
   10.5440   -6.7010    0.0000 C   0  0
   12.7570   -7.7810    0.0000 C   0  0
   10.0590   -7.3680    0.0000 C   0  0
   12.0430   -5.7180    0.0000 C   0  0
   10.2890   -8.8210    0.0000 C   0  0  1  0  0  0
   11.2420   -8.6020    0.0000 C   0  0
   13.4720   -5.7180    0.0000 C   0  0
   14.1860   -6.9560    0.0000 C   0  0
   12.7570   -5.3060    0.0000 C   0  0
   13.4720   -7.3680    0.0000 C   0  0
   14.1860   -5.3060    0.0000 C   0  0
   14.9010   -6.5440    0.0000 C   0  0
    9.4820   -8.9920    0.0000 C   0  0
   14.9010   -5.7180    0.0000 C   0  0  2  0  0  0
   10.8410   -9.4340    0.0000 C   0  0
    9.2270   -9.7770    0.0000 C   0  0
    8.4200   -9.9480    0.0000 C   0  0
    8.1650  -10.7330    0.0000 C   0  0
    8.7170  -11.3460    0.0000 C   0  0
    7.3580  -10.9040    0.0000 C   0  0
   17.7580   -4.0680    0.0000 C   0  0
   17.0440   -4.4810    0.0000 C   0  0
   16.3300   -4.0680    0.0000 C   0  0
   16.3300   -3.2440    0.0000 C   0  0
   17.0440   -2.8310    0.0000 C   0  0
   17.0440   -2.0060    0.0000 C   0  0
   17.7580   -1.5940    0.0000 C   0  0
   18.4730   -2.0060    0.0000 C   0  0
   19.1880   -1.5940    0.0000 C   0  0
   19.9020   -2.0060    0.0000 C   0  0
   19.9020   -2.8310    0.0000 C   0  0
   20.6160   -3.2440    0.0000 C   0  0
   20.6160   -4.0680    0.0000 C   0  0
   19.9020   -4.4810    0.0000 C   0  0
   19.9020   -5.3060    0.0000 C   0  0
   19.1880   -5.7180    0.0000 C   0  0
   18.4730   -5.3060    0.0000 C   0  0
   17.7580   -5.7180    0.0000 C   0  0
   17.0440   -5.3060    0.0000 C   0  0
   16.3300   -5.7180    0.0000 C   0  0
   16.3300   -6.5440    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:5)

> <Source_Id>
HMDB06731

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:5)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13603

> <Molecular_Formula>
C47H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.56888

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   11.0690    1.6710    0.0000 O   0  0
   11.7840    0.4340    0.0000 O   0  0
    6.7820   -0.8040    0.0000 C   0  0  1  0  0  0
    6.7820    0.0210    0.0000 C   0  0  2  0  0  0
    7.4970    0.4340    0.0000 C   0  0  1  0  0  0
    8.2110    0.0210    0.0000 C   0  0  1  0  0  0
    5.9980   -1.0590    0.0000 C   0  0  2  0  0  0
    7.4970   -1.2160    0.0000 C   0  0
    8.9260    0.4340    0.0000 C   0  0  2  0  0  0
    5.9980    0.2760    0.0000 C   0  0
    8.2110   -0.8040    0.0000 C   0  0
    5.5130   -0.3910    0.0000 C   0  0
    7.4970    1.2590    0.0000 C   0  0
    5.7430   -1.8430    0.0000 C   0  0  1  0  0  0
    6.6960   -1.6240    0.0000 C   0  0
    8.9260    1.2590    0.0000 C   0  0
    9.6400    0.0210    0.0000 C   0  0
    8.2110    1.6710    0.0000 C   0  0
    8.9260   -0.3910    0.0000 C   0  0
    9.6400    1.6710    0.0000 C   0  0
   10.3550    0.4340    0.0000 C   0  0
    4.9360   -2.0150    0.0000 C   0  0
   10.3550    1.2590    0.0000 C   0  0  2  0  0  0
    6.2950   -2.4560    0.0000 C   0  0
    4.6810   -2.8000    0.0000 C   0  0
    3.8740   -2.9710    0.0000 C   0  0
    3.6190   -3.7560    0.0000 C   0  0
   11.7840    1.2590    0.0000 C   0  0
   12.4980    1.6710    0.0000 C   0  0
    4.1710   -4.3690    0.0000 C   0  0
    2.8120   -3.9270    0.0000 C   0  0
   13.2120    1.2590    0.0000 C   0  0
   13.9270    1.6710    0.0000 C   0  0
   14.6410    1.2590    0.0000 C   0  0
   15.3560    1.6710    0.0000 C   0  0
   16.0700    1.2590    0.0000 C   0  0
   16.7850    1.6710    0.0000 C   0  0
   17.4990    1.2590    0.0000 C   0  0
   18.2140    1.6710    0.0000 C   0  0
   18.9280    1.2590    0.0000 C   0  0
   18.9280    0.4340    0.0000 C   0  0
   18.2140    0.0210    0.0000 C   0  0
   17.4990    0.4340    0.0000 C   0  0
   16.7850    0.0210    0.0000 C   0  0
   16.0700    0.4340    0.0000 C   0  0
   15.3560    0.0210    0.0000 C   0  0
   14.6410    0.4340    0.0000 C   0  0
   13.9270    0.0210    0.0000 C   0  0
   13.2120    0.4340    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  1
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
CE(20:1)
LMST01020011

> <Source_Id>
HMDB06732
LMST01020011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(20:1)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13604

> <Molecular_Formula>
C47H82O2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.63148

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
   10.8250  -10.9590    0.0000 O   0  0
   15.6670  -11.9880    0.0000 C   0  0  1  0  0  0
   15.1150  -12.6010    0.0000 C   0  0
   14.3080  -12.4300    0.0000 C   0  0
   14.0530  -11.6450    0.0000 C   0  0
   16.4210  -12.3240    0.0000 C   0  0
   15.4120  -11.2030    0.0000 C   0  0
   13.2460  -11.4730    0.0000 C   0  0  2  0  0  0
   15.5280  -13.3160    0.0000 C   0  0
   14.6050  -11.0320    0.0000 C   0  0
   16.3350  -13.1440    0.0000 C   0  0
   13.7560  -13.0430    0.0000 C   0  0
   17.1350  -11.9110    0.0000 C   0  0  1  0  0  0
   16.2800  -11.4360    0.0000 C   0  0
   12.6940  -12.0860    0.0000 C   0  0
   12.9910  -10.6890    0.0000 C   0  0
   12.9490  -12.8710    0.0000 C   0  0
   13.7980  -10.8600    0.0000 C   0  0
   11.8870  -11.9150    0.0000 C   0  0
   12.1840  -10.5170    0.0000 C   0  0
   17.8500  -12.3240    0.0000 C   0  0
   11.6320  -11.1300    0.0000 C   0  0  2  0  0  0
   17.1350  -11.0860    0.0000 C   0  0
   18.5640  -11.9110    0.0000 C   0  0
   19.2790  -12.3240    0.0000 C   0  0
   19.9930  -11.9110    0.0000 C   0  0
   19.9930  -11.0860    0.0000 C   0  0
   20.7080  -12.3240    0.0000 C   0  0
    8.8720  -14.1960    0.0000 C   0  0
    8.3200  -14.8090    0.0000 C   0  0
    8.5750  -15.5940    0.0000 C   0  0
    8.0230  -16.2070    0.0000 C   0  0
    7.2160  -16.0350    0.0000 C   0  0
    6.6640  -16.6480    0.0000 C   0  0
    5.8570  -16.4770    0.0000 C   0  0
    5.6020  -15.6920    0.0000 C   0  0
    4.7950  -15.5200    0.0000 C   0  0
    4.5400  -14.7360    0.0000 C   0  0
    5.0920  -14.1230    0.0000 C   0  0
    4.8370  -13.3380    0.0000 C   0  0
    5.3890  -12.7250    0.0000 C   0  0
    6.1960  -12.8970    0.0000 C   0  0
    6.4510  -13.6810    0.0000 C   0  0
    7.2580  -13.8530    0.0000 C   0  0
    7.8100  -13.2400    0.0000 C   0  0
    7.5550  -12.4550    0.0000 C   0  0
    8.1070  -11.8420    0.0000 C   0  0
    8.9140  -12.0140    0.0000 C   0  0
    9.4660  -11.4000    0.0000 C   0  0
   10.2730  -11.5720    0.0000 C   0  0
   10.5280  -12.3560    0.0000 O   0  0
 22  1  1  1
  1 50  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
CE(22:6)

> <Source_Id>
HMDB06733

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(22:6)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13605

> <Molecular_Formula>
C49H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.58453

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   14.6530   -6.2830    0.0000 O   0  0
   10.3660   -8.7580    0.0000 C   0  0  1  0  0  0
   10.3660   -7.9330    0.0000 C   0  0
   11.0800   -7.5200    0.0000 C   0  0
   11.7950   -7.9330    0.0000 C   0  0
    9.5810   -9.0120    0.0000 C   0  0
   11.0800   -9.1700    0.0000 C   0  0
   12.5090   -7.5200    0.0000 C   0  0  2  0  0  0
    9.5810   -7.6780    0.0000 C   0  0
   11.7950   -8.7580    0.0000 C   0  0
    9.0960   -8.3450    0.0000 C   0  0
   11.0800   -6.6950    0.0000 C   0  0
    9.3260   -9.7970    0.0000 C   0  0  1  0  0  0
   10.2800   -9.5780    0.0000 C   0  0
   12.5090   -6.6950    0.0000 C   0  0
   13.2240   -7.9330    0.0000 C   0  0
   11.7950   -6.2830    0.0000 C   0  0
   12.5090   -8.3450    0.0000 C   0  0
   13.2240   -6.2830    0.0000 C   0  0
   13.9380   -7.5200    0.0000 C   0  0
    8.5190   -9.9690    0.0000 C   0  0
   13.9380   -6.6950    0.0000 C   0  0  2  0  0  0
    9.8780  -10.4100    0.0000 C   0  0
    8.2640  -10.7530    0.0000 C   0  0
    7.4580  -10.9250    0.0000 C   0  0
    7.2020  -11.7090    0.0000 C   0  0
    7.7550  -12.3220    0.0000 C   0  0
    6.3960  -11.8810    0.0000 C   0  0
   20.3680   -3.8080    0.0000 C   0  0
   21.0830   -4.2200    0.0000 C   0  0
   21.7970   -3.8080    0.0000 C   0  0
   22.5120   -4.2200    0.0000 C   0  0
   23.2260   -3.8080    0.0000 C   0  0
   23.9410   -4.2200    0.0000 C   0  0
   23.9410   -5.0450    0.0000 C   0  0
   23.2260   -5.4580    0.0000 C   0  0
   23.2260   -6.2830    0.0000 C   0  0
   22.5120   -6.6950    0.0000 C   0  0
   21.7970   -6.2830    0.0000 C   0  0
   21.0830   -6.6950    0.0000 C   0  0
   20.3680   -6.2830    0.0000 C   0  0
   19.6540   -6.6950    0.0000 C   0  0
   18.9400   -6.2830    0.0000 C   0  0
   18.2250   -6.6950    0.0000 C   0  0
   17.5110   -6.2830    0.0000 C   0  0
   16.7960   -6.6950    0.0000 C   0  0
   16.0820   -6.2830    0.0000 C   0  0
   15.3670   -6.6950    0.0000 C   0  0
   15.3670   -7.5200    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:2)

> <Source_Id>
HMDB06734

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:2)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13606

> <Molecular_Formula>
C47H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.61583

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   15.7460   -5.4160    0.0000 O   0  0
   11.4600   -2.9400    0.0000 C   0  0  1  0  0  0
   12.1740   -2.5280    0.0000 C   0  0
   12.8880   -2.9400    0.0000 C   0  0
   12.8880   -3.7660    0.0000 C   0  0
   10.8460   -2.3880    0.0000 C   0  0
   11.4600   -3.7660    0.0000 C   0  0
   13.6030   -4.1780    0.0000 C   0  0  2  0  0  0
   12.0020   -1.7210    0.0000 C   0  0
   12.1740   -4.1780    0.0000 C   0  0
   11.1820   -1.6350    0.0000 C   0  0
   13.6030   -2.5280    0.0000 C   0  0
   10.0390   -2.5600    0.0000 C   0  0  1  0  0  0
   10.7060   -3.2760    0.0000 C   0  0
   14.3170   -3.7660    0.0000 C   0  0
   13.6030   -5.0030    0.0000 C   0  0
   14.3170   -2.9400    0.0000 C   0  0
   12.8880   -4.5900    0.0000 C   0  0
   15.0320   -4.1780    0.0000 C   0  0
   14.3170   -5.4160    0.0000 C   0  0
    9.4870   -1.9470    0.0000 C   0  0
   15.0320   -5.0030    0.0000 C   0  0  2  0  0  0
    9.7840   -3.3450    0.0000 C   0  0
    8.6800   -2.1180    0.0000 C   0  0
    8.1280   -1.5050    0.0000 C   0  0
    7.3210   -1.6770    0.0000 C   0  0
    7.0660   -2.4620    0.0000 C   0  0
    6.7690   -1.0640    0.0000 C   0  0
   19.3190   -4.1780    0.0000 C   0  0
   20.0330   -3.7660    0.0000 C   0  0
   20.0330   -2.9400    0.0000 C   0  0
   20.7480   -2.5280    0.0000 C   0  0
   20.7480   -1.7030    0.0000 C   0  0
   21.4620   -1.2900    0.0000 C   0  0
   22.1760   -1.7030    0.0000 C   0  0
   22.1760   -2.5280    0.0000 C   0  0
   22.8910   -2.9400    0.0000 C   0  0
   22.8910   -3.7660    0.0000 C   0  0
   22.1760   -4.1780    0.0000 C   0  0
   22.1760   -5.0030    0.0000 C   0  0
   21.4620   -5.4160    0.0000 C   0  0
   20.7480   -5.0030    0.0000 C   0  0
   20.0330   -5.4160    0.0000 C   0  0
   19.3190   -5.0030    0.0000 C   0  0
   18.6040   -5.4160    0.0000 C   0  0
   17.8900   -5.0030    0.0000 C   0  0
   17.1750   -5.4160    0.0000 C   0  0
   16.4610   -5.0030    0.0000 C   0  0
   16.4610   -4.1780    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:3)

> <Source_Id>
HMDB06736

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:3)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13607

> <Molecular_Formula>
C47H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.60018

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
   13.8120   -6.8670    0.0000 O   0  0
    9.5250   -9.3420    0.0000 C   0  0  1  0  0  0
    9.5250   -8.5170    0.0000 C   0  0
   10.2400   -8.1050    0.0000 C   0  0
   10.9540   -8.5170    0.0000 C   0  0
    8.7410   -9.5970    0.0000 C   0  0
   10.2400   -9.7550    0.0000 C   0  0
   11.6690   -8.1050    0.0000 C   0  0  2  0  0  0
    8.7410   -8.2620    0.0000 C   0  0
   10.9540   -9.3420    0.0000 C   0  0
    8.2560   -8.9300    0.0000 C   0  0
   10.2400   -7.2800    0.0000 C   0  0
    8.4860  -10.3820    0.0000 C   0  0  1  0  0  0
    9.4390  -10.1630    0.0000 C   0  0
   11.6690   -7.2800    0.0000 C   0  0
   12.3830   -8.5170    0.0000 C   0  0
   10.9540   -6.8670    0.0000 C   0  0
   11.6690   -8.9300    0.0000 C   0  0
   12.3830   -6.8670    0.0000 C   0  0
   13.0980   -8.1050    0.0000 C   0  0
    7.6790  -10.5530    0.0000 C   0  0
   13.0980   -7.2800    0.0000 C   0  0  2  0  0  0
    9.0380  -10.9950    0.0000 C   0  0
    7.4240  -11.3380    0.0000 C   0  0
    6.6170  -11.5090    0.0000 C   0  0
    6.3620  -12.2940    0.0000 C   0  0
    6.9140  -12.9070    0.0000 C   0  0
    5.5550  -12.4660    0.0000 C   0  0
   20.9570   -4.3920    0.0000 C   0  0
   21.6710   -4.8050    0.0000 C   0  0
   22.3860   -4.3920    0.0000 C   0  0
   23.1000   -4.8050    0.0000 C   0  0
   23.8150   -4.3920    0.0000 C   0  0
   24.5290   -4.8050    0.0000 C   0  0
   24.5290   -5.6300    0.0000 C   0  0
   23.8150   -6.0420    0.0000 C   0  0
   23.8150   -6.8670    0.0000 C   0  0
   23.1000   -7.2800    0.0000 C   0  0
   22.3860   -6.8670    0.0000 C   0  0
   21.6710   -7.2800    0.0000 C   0  0
   20.9570   -6.8670    0.0000 C   0  0
   20.2420   -7.2800    0.0000 C   0  0
   19.5280   -6.8670    0.0000 C   0  0
   18.8140   -7.2800    0.0000 C   0  0
   18.0990   -6.8670    0.0000 C   0  0
   17.3850   -7.2800    0.0000 C   0  0
   16.6700   -6.8670    0.0000 C   0  0
   15.9560   -7.2800    0.0000 C   0  0
   15.2410   -6.8670    0.0000 C   0  0
   14.5270   -7.2800    0.0000 C   0  0
   14.5270   -8.1050    0.0000 O   0  0
 22  1  1  1
  1 50  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
CE(22:2)

> <Source_Id>
HMDB06737

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(22:2)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13608

> <Molecular_Formula>
C49H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.64713

$$$$

  SciTegic01210910592D

 48 51  0  0  1  0            999 V2000
   12.6560   -1.2990    0.0000 O   0  0
   13.3700   -2.5360    0.0000 O   0  0
    8.3690   -3.7740    0.0000 C   0  0  1  0  0  0
    8.3690   -2.9490    0.0000 C   0  0  2  0  0  0
    9.0840   -2.5360    0.0000 C   0  0  1  0  0  0
    9.7980   -2.9490    0.0000 C   0  0  1  0  0  0
    7.5840   -4.0290    0.0000 C   0  0
    9.0840   -4.1860    0.0000 C   0  0
   10.5120   -2.5360    0.0000 C   0  0  2  0  0  0
    7.5840   -2.6940    0.0000 C   0  0
    9.7980   -3.7740    0.0000 C   0  0
    7.1000   -3.3610    0.0000 C   0  0
    9.0840   -1.7110    0.0000 C   0  0
    7.3300   -4.8130    0.0000 C   0  0  1  0  0  0
    8.2830   -4.5940    0.0000 C   0  0
   10.5120   -1.7110    0.0000 C   0  0
   11.2270   -2.9490    0.0000 C   0  0
    9.7980   -1.2990    0.0000 C   0  0
   10.5120   -3.3610    0.0000 C   0  0
   11.2270   -1.2990    0.0000 C   0  0
   11.9420   -2.5360    0.0000 C   0  0
    6.5230   -4.9850    0.0000 C   0  0
   11.9420   -1.7110    0.0000 C   0  0  2  0  0  0
    7.8820   -5.4260    0.0000 C   0  0
    6.2680   -5.7700    0.0000 C   0  0
    5.4610   -5.9410    0.0000 C   0  0
    5.2060   -6.7260    0.0000 C   0  0
   13.3700   -1.7110    0.0000 C   0  0
   14.0850   -1.2990    0.0000 C   0  0
    5.7580   -7.3390    0.0000 C   0  0
    4.3990   -6.8970    0.0000 C   0  0
   14.7990   -1.7110    0.0000 C   0  0
   15.5140   -1.2990    0.0000 C   0  0
   16.2280   -1.7110    0.0000 C   0  0
   16.9430   -1.2990    0.0000 C   0  0
   17.6570   -1.7110    0.0000 C   0  0
   18.3720   -1.2990    0.0000 C   0  0
   19.0860   -1.7110    0.0000 C   0  0
   19.8010   -1.2990    0.0000 C   0  0
   20.5150   -1.7110    0.0000 C   0  0
   21.2300   -1.2990    0.0000 C   0  0
   21.9440   -1.7110    0.0000 C   0  0
   22.6580   -1.2990    0.0000 C   0  0
   23.3730   -1.7110    0.0000 C   0  0
   24.0880   -1.2990    0.0000 C   0  0
   24.8020   -1.7110    0.0000 C   0  0
   25.5160   -1.2990    0.0000 C   0  0
   26.2310   -1.7110    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  1
  5  6  1  0
  5 13  1  6
  6  9  1  0
  6 11  1  1
  7 12  1  0
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
CE(19:0)
LMST01020002

> <Source_Id>
HMDB06738
LMST01020002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CE(19:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13609

> <Molecular_Formula>
C46H82O2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.63148

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   21.7510  -12.7180    0.0000 O   0  0
   22.4650  -11.4800    0.0000 O   0  0
   17.4640  -10.2430    0.0000 C   0  0  1  0  0  0
   18.1790   -9.8300    0.0000 C   0  0
   18.8930  -10.2430    0.0000 C   0  0
   18.8930  -11.0680    0.0000 C   0  0
   16.8510   -9.6900    0.0000 C   0  0
   17.4640  -11.0680    0.0000 C   0  0
   19.6080  -11.4800    0.0000 C   0  0  2  0  0  0
   18.0070   -9.0230    0.0000 C   0  0
   18.1790  -11.4800    0.0000 C   0  0
   17.1860   -8.9370    0.0000 C   0  0
   19.6080   -9.8300    0.0000 C   0  0
   16.0440   -9.8620    0.0000 C   0  0  1  0  0  0
   16.7100  -10.5780    0.0000 C   0  0
   20.3220  -11.0680    0.0000 C   0  0
   19.6080  -12.3050    0.0000 C   0  0
   20.3220  -10.2430    0.0000 C   0  0
   18.8930  -11.8930    0.0000 C   0  0
   21.0360  -11.4800    0.0000 C   0  0
   20.3220  -12.7180    0.0000 C   0  0
   15.4920   -9.2490    0.0000 C   0  0
   21.0360  -12.3050    0.0000 C   0  0  2  0  0  0
   15.7890  -10.6470    0.0000 C   0  0
   14.6850   -9.4200    0.0000 C   0  0
   14.1330   -8.8070    0.0000 C   0  0
   13.3260   -8.9790    0.0000 C   0  0
   22.4650  -12.3050    0.0000 C   0  0
   23.1800  -12.7180    0.0000 C   0  0
   13.0710   -9.7640    0.0000 C   0  0
   12.7740   -8.3660    0.0000 C   0  0
   23.8940  -12.3050    0.0000 C   0  0
   24.6090  -12.7180    0.0000 C   0  0
   25.3230  -12.3050    0.0000 C   0  0
   26.0380  -12.7180    0.0000 C   0  0
   26.7520  -12.3050    0.0000 C   0  0
   27.4670  -12.7180    0.0000 C   0  0
   28.1810  -12.3050    0.0000 C   0  0
   28.8960  -12.7180    0.0000 C   0  0
   29.6100  -12.3050    0.0000 C   0  0
   30.3250  -12.7180    0.0000 C   0  0
   31.0390  -12.3050    0.0000 C   0  0
   31.7540  -12.7180    0.0000 C   0  0
   32.4680  -12.3050    0.0000 C   0  0
   33.1820  -12.7180    0.0000 C   0  0
   33.8970  -12.3050    0.0000 C   0  0
   34.6110  -12.7180    0.0000 C   0  0
   35.3260  -12.3050    0.0000 C   0  0
   36.0400  -12.7180    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5 13  1  0
  6  9  1  0
  6 11  1  0
  7 12  1  0
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
CE(20:0)

> <Source_Id>
HMDB06740

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
13610

> <Molecular_Formula>
C47H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.64713

$$$$

  SciTegic01210910592D

 45 46  0  0  1  0            999 V2000
    2.1320   -5.4490    0.0000 C   0  0  1  0  0  0
    2.8470   -5.0360    0.0000 C   0  0  2  0  0  0
    1.4180   -5.0360    0.0000 O   0  0
    2.1320   -6.2740    0.0000 C   0  0  1  0  0  0
    3.5610   -5.4490    0.0000 O   0  0
    2.8470   -4.2110    0.0000 C   0  0
    0.7040   -5.4490    0.0000 C   0  0  2  0  0  0
    2.8470   -6.6860    0.0000 C   0  0  2  0  0  0
    1.4180   -6.6860    0.0000 O   0  0
    3.5610   -6.2740    0.0000 C   0  0  2  0  0  0
    3.5610   -3.7990    0.0000 O   0  0
    0.7040   -6.2740    0.0000 O   0  0
   -0.0110   -5.0360    0.0000 C   0  0  1  0  0  0
    2.8470   -7.5110    0.0000 O   0  0
    4.2760   -6.6860    0.0000 O   0  0
   -0.0110   -6.6860    0.0000 C   0  0  1  0  0  0
   -0.7250   -5.4490    0.0000 C   0  0  2  0  0  0
   -0.0110   -4.2110    0.0000 O   0  0
    4.2760   -7.5110    0.0000 C   0  0
   -0.7250   -6.2740    0.0000 C   0  0  1  0  0  0
   -0.0110   -7.5110    0.0000 C   0  0
   -1.4400   -5.0360    0.0000 O   0  0
    4.9900   -7.9240    0.0000 C   0  0  1  0  0  0
   -1.4400   -6.6860    0.0000 O   0  0
   -0.7250   -7.9240    0.0000 O   0  0
    5.7050   -7.5110    0.0000 C   0  0  1  0  0  0
    4.9900   -8.7490    0.0000 N   0  0
    6.4190   -7.9240    0.0000 C   0  0
    5.7050   -6.6860    0.0000 O   0  0
    5.7050   -9.1610    0.0000 C   0  0
    7.1340   -7.5110    0.0000 C   0  0
    5.7050   -9.9860    0.0000 O   0  0
    7.8480   -7.9240    0.0000 C   0  0
    8.5630   -7.5110    0.0000 C   0  0
    9.2770   -7.9240    0.0000 C   0  0
    9.9920   -7.5110    0.0000 C   0  0
   10.7060   -7.9240    0.0000 C   0  0
   11.4210   -7.5110    0.0000 C   0  0
   12.1350   -7.9240    0.0000 C   0  0
   12.8500   -7.5110    0.0000 C   0  0
   13.5640   -7.9240    0.0000 C   0  0
   14.2780   -7.5110    0.0000 C   0  0
   14.9930   -7.9240    0.0000 C   0  0
   15.7070   -7.5110    0.0000 C   0  0
   16.4220   -7.9240    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  7  3  1  6
  4  8  1  0
  4  9  1  1
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 10  1  0
  8 14  1  6
 10 15  1  1
 12 16  1  0
 13 17  1  0
 13 18  1  1
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 20  1  0
 17 22  1  6
 23 19  1  1
 20 24  1  6
 21 25  1  0
 23 26  1  0
 23 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  2  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Synonyms>
Beta-D-Galactosyl-1,4-beta-D-Glucosylceramide

> <Source_Id>
HMDB06750

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Beta-D-Galactosyl-1,4-beta-D-Glucosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC=O

> <MMDid>
13611

> <Molecular_Formula>
C31H57NO13

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.382994

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
   14.8260   -8.5020    0.0000 C   0  0
   14.8540   -6.3190    0.0000 C   0  0
   14.0420   -6.4640    0.0000 C   0  0
   12.2980   -6.8790    0.0000 C   0  0
   11.6160   -7.3420    0.0000 C   0  0
   16.4500   -8.2110    0.0000 C   0  0
   15.6380   -8.3560    0.0000 C   0  0
   16.1980   -6.8050    0.0000 C   0  0
   13.2010   -8.7920    0.0000 C   0  0
   10.5210   -8.6730    0.0000 C   0  0
   12.3100   -8.9040    0.0000 C   0  0
   15.3860   -6.9500    0.0000 C   0  0  2  0  0  0
   16.7300   -7.4350    0.0000 C   0  0  2  0  0  0
   13.7620   -7.2400    0.0000 C   0  0  1  0  0  0
   12.9500   -7.3860    0.0000 C   0  0  1  0  0  0
   11.8450   -8.1350    0.0000 C   0  0
   14.0140   -8.6470    0.0000 C   0  0
   11.3390   -8.7860    0.0000 C   0  0
   14.2940   -7.8710    0.0000 C   0  0  2  0  0  0
   15.1060   -7.7260    0.0000 C   0  0  2  0  0  0
   12.6700   -8.1610    0.0000 C   0  0
   10.2100   -7.9090    0.0000 O   0  0
   12.7730   -9.5870    0.0000 O   0  0
   17.5420   -7.2900    0.0000 O   0  0
   14.5450   -9.2780    0.0000 O   0  0
   11.6500   -9.5500    0.0000 O   0  0
 20  1  1  1
  2  3  1  0
 12  2  1  6
 14  3  1  6
  4  5  1  0
 15  4  1  1
  5 16  1  0
  6  7  1  0
  6 13  1  0
 20  7  1  6
  8 12  1  0
  8 13  1  0
  9 17  1  0
  9 21  1  0
 10 18  1  0
 10 22  1  0
 11 21  1  0
 11 23  2  0
 12 20  1  0
 13 24  1  6
 14 15  1  0
 14 19  1  0
 15 21  1  0
 16 18  1  0
 16 21  1  0
 19 17  1  1
 17 25  1  0
 18 26  2  0
 19 20  1  0
M  END
> <Synonyms>
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al

> <Source_Id>
HMDB06754

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CCC(C(=O)CO)C4(CC(O)[C@H]23)C=O

> <MMDid>
13612

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   15.9420   -9.7490    0.0000 C   0  0
   13.4260  -10.1510    0.0000 C   0  0
   15.9710   -7.5670    0.0000 C   0  0
   15.1590   -7.7120    0.0000 C   0  0
   13.4150   -8.1270    0.0000 C   0  0
   12.7320   -8.5900    0.0000 C   0  0
   17.5660   -9.4590    0.0000 C   0  0
   16.7540   -9.6040    0.0000 C   0  0
   17.3150   -8.0520    0.0000 C   0  0
   14.3180  -10.0400    0.0000 C   0  0
   11.6380   -9.9210    0.0000 C   0  0
   16.5020   -8.1980    0.0000 C   0  0  2  0  0  0
   17.8460   -8.6830    0.0000 C   0  0  2  0  0  0
   14.8780   -8.4880    0.0000 C   0  0  1  0  0  0
   14.0660   -8.6330    0.0000 C   0  0  1  0  0  0
   12.9610   -9.3820    0.0000 C   0  0
   15.1300   -9.8950    0.0000 C   0  0
   12.4550  -10.0340    0.0000 C   0  0
   15.4100   -9.1190    0.0000 C   0  0  2  0  0  0
   16.2220   -8.9730    0.0000 C   0  0  2  0  0  0
   13.7860   -9.4090    0.0000 C   0  0  2  0  0  0
   11.3270   -9.1570    0.0000 O   0  0
   18.6590   -8.5380    0.0000 O   0  0
   15.6620  -10.5250    0.0000 O   0  0
   12.7660  -10.7980    0.0000 O   0  0
 20  1  1  1
 21  2  1  1
  3  4  1  0
 12  3  1  6
 14  4  1  6
  5  6  1  0
 15  5  1  1
  6 16  1  0
  7  8  1  0
  7 13  1  0
 20  8  1  6
  9 12  1  0
  9 13  1  0
 10 17  1  0
 21 10  1  6
 11 18  1  0
 11 22  1  0
 12 20  1  0
 13 23  1  6
 14 15  1  0
 14 19  1  0
 15 21  1  0
 16 18  1  0
 16 21  1  0
 19 17  1  1
 17 24  2  0
 18 25  2  0
 19 20  1  0
M  END
> <Synonyms>
3a,21-Dihydroxy-5b-pregnane-11,20-dione

> <Source_Id>
HMDB06755

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,21-Dihydroxy-5b-pregnane-11,20-dione

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CCC(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
13613

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   16.2200   -9.2400    0.0000 C   0  0
   13.7040   -9.6420    0.0000 C   0  0
   16.2480   -7.0570    0.0000 C   0  0
   15.4360   -7.2030    0.0000 C   0  0
   13.6920   -7.6170    0.0000 C   0  0
   13.0100   -8.0800    0.0000 C   0  0
   17.8440   -8.9500    0.0000 C   0  0
   17.0320   -9.0950    0.0000 C   0  0
   17.5920   -7.5430    0.0000 C   0  0
   14.5950   -9.5300    0.0000 C   0  0
   11.9150   -9.4110    0.0000 C   0  0
   16.7800   -7.6880    0.0000 C   0  0  2  0  0  0
   18.1240   -8.1740    0.0000 C   0  0
   15.1560   -7.9780    0.0000 C   0  0  1  0  0  0
   14.3440   -8.1240    0.0000 C   0  0  1  0  0  0
   13.2390   -8.8730    0.0000 C   0  0
   15.4080   -9.3850    0.0000 C   0  0
   12.7330   -9.5240    0.0000 C   0  0
   15.6880   -8.6090    0.0000 C   0  0  2  0  0  0
   16.5000   -8.4640    0.0000 C   0  0  2  0  0  0
   14.0640   -8.9000    0.0000 C   0  0  2  0  0  0
   11.6040   -8.6470    0.0000 O   0  0
   18.9360   -8.0280    0.0000 O   0  0
   15.9390  -10.0160    0.0000 O   0  0
   13.0440  -10.2880    0.0000 O   0  0
 20  1  1  1
 21  2  1  1
  3  4  1  0
  3 12  1  0
 14  4  1  6
  5  6  1  0
 15  5  1  1
  6 16  1  0
  7  8  1  0
  7 13  1  0
 20  8  1  6
 12  9  1  6
  9 13  1  0
 10 17  1  0
 21 10  1  6
 11 18  1  0
 11 22  1  0
 12 20  1  0
 13 23  2  0
 14 15  1  0
 14 19  1  0
 15 21  1  0
 16 18  1  0
 16 21  1  0
 19 17  1  1
 17 24  2  0
 18 25  2  0
 19 20  1  0
M  END
> <Synonyms>
 21-Hydroxy-5b-pregnane-3,11,20-trione

> <Source_Id>
HMDB06756

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
 21-Hydroxy-5b-pregnane-3,11,20-trione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CCC(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <MMDid>
13614

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   14.9350  -10.2930    0.0000 C   0  0
   12.4190  -10.6960    0.0000 C   0  0
   14.9640   -8.1110    0.0000 C   0  0
   14.1520   -8.2560    0.0000 C   0  0
   12.4080   -8.6710    0.0000 C   0  0
   11.7250   -9.1340    0.0000 C   0  0
   16.5600  -10.0030    0.0000 C   0  0
   15.7480  -10.1480    0.0000 C   0  0
   16.3080   -8.5960    0.0000 C   0  0
   13.3110  -10.5840    0.0000 C   0  0
   10.6310  -10.4650    0.0000 C   0  0
   15.4960   -8.7420    0.0000 C   0  0  2  0  0  0
   16.8400   -9.2270    0.0000 C   0  0
   13.8720   -9.0320    0.0000 C   0  0  1  0  0  0
   13.0600   -9.1770    0.0000 C   0  0  1  0  0  0
   11.9550   -9.9260    0.0000 C   0  0
   14.1230  -10.4390    0.0000 C   0  0  1  0  0  0
   11.4480  -10.5780    0.0000 C   0  0
   14.4040   -9.6630    0.0000 C   0  0  2  0  0  0
   15.2160   -9.5180    0.0000 C   0  0  2  0  0  0
   12.7790   -9.9530    0.0000 C   0  0  2  0  0  0
   10.3200   -9.7010    0.0000 O   0  0
   17.6520   -9.0820    0.0000 O   0  0
   14.6550  -11.0690    0.0000 O   0  0
   11.7590  -11.3420    0.0000 O   0  0
 20  1  1  1
 21  2  1  1
  3  4  1  0
  3 12  1  0
 14  4  1  6
  5  6  1  0
 15  5  1  1
  6 16  1  0
  7  8  1  0
  7 13  1  0
 20  8  1  6
 12  9  1  6
  9 13  1  0
 10 17  1  0
 21 10  1  6
 11 18  1  0
 11 22  1  0
 12 20  1  0
 13 23  2  0
 14 15  1  0
 19 14  1  1
 15 21  1  0
 16 18  1  0
 16 21  1  0
 17 19  1  0
 17 24  1  1
 18 25  2  0
 19 20  1  0
M  END
> <Synonyms>
11b,21-Dihydroxy-5b-pregnane-3,20-dione

> <Source_Id>
HMDB06757

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11b,21-Dihydroxy-5b-pregnane-3,20-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]4CCC(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
13615

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
   26.8980  -10.7240    0.0000 C   0  0
   27.1780   -9.9480    0.0000 C   0  0  2  0  0  0
   26.6470   -9.3170    0.0000 C   0  0
   25.8350   -9.4620    0.0000 C   0  0  2  0  0  0
   25.5540  -10.2380    0.0000 C   0  0  2  0  0  0
   26.0860  -10.8690    0.0000 C   0  0
   25.3030   -8.8310    0.0000 C   0  0
   24.4910   -8.9770    0.0000 C   0  0
   24.2100   -9.7530    0.0000 C   0  0
   24.7420  -10.3830    0.0000 C   0  0
   23.3980   -9.8980    0.0000 C   0  0
   23.1180  -10.6740    0.0000 C   0  0  2  0  0  0
   23.6500  -11.3040    0.0000 C   0  0
   24.4620  -11.1590    0.0000 C   0  0
   22.7470   -9.3910    0.0000 C   0  0
   22.0640   -9.8540    0.0000 C   0  0
   22.2930  -10.6470    0.0000 C   0  0  2  0  0  0
   21.7870  -11.2980    0.0000 C   0  0
   22.0980  -12.0620    0.0000 O   0  0
   20.9700  -11.1850    0.0000 C   0  0
   25.2740  -11.0140    0.0000 C   0  0
   22.7580  -11.4160    0.0000 C   0  0
   27.9910   -9.8020    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 23  1  6
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  6
 12 17  1  0
 12 22  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
3a-Hydroxy-5b-pregnane-20-one
LMST02030138

> <Source_Id>
HMDB06759
LMST02030138

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3a-Hydroxy-5b-pregnane-20-one

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
13616

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   16.7070   -6.9000    0.0000 C   0  0
   14.1910   -6.4980    0.0000 C   0  0
   16.7360   -9.0830    0.0000 C   0  0
   15.9240   -8.9380    0.0000 C   0  0
   18.3310   -7.1910    0.0000 C   0  0
   15.8950   -6.7550    0.0000 C   0  0
   14.1800   -8.5230    0.0000 C   0  0
   17.5190   -7.0460    0.0000 C   0  0
   15.0830   -6.6100    0.0000 C   0  0
   13.4970   -8.0600    0.0000 C   0  0
   18.0800   -8.5970    0.0000 C   0  0
   12.6340   -6.3460    0.0000 C   0  0
   17.2680   -8.4520    0.0000 C   0  0
   18.6120   -7.9670    0.0000 C   0  0  1  0  0  0
   15.6440   -8.1620    0.0000 C   0  0  2  0  0  0
   16.1750   -7.5310    0.0000 C   0  0  1  0  0  0
   14.8310   -8.0170    0.0000 C   0  0  1  0  0  0
   12.9140   -7.1220    0.0000 C   0  0
   16.9870   -7.6760    0.0000 C   0  0  2  0  0  0
   14.5510   -7.2400    0.0000 C   0  0  2  0  0  0
   13.7260   -7.2670    0.0000 C   0  0  2  0  0  0
   13.1660   -5.7160    0.0000 O   0  0
   19.4240   -8.1120    0.0000 O   0  0
   12.3830   -7.7530    0.0000 O   0  0
   13.7860   -6.4440    0.0000 O   0  0
 19  1  1  6
 20  2  1  6
  3  4  1  0
  3 13  2  0
 15  4  1  1
  5  8  1  0
  5 14  1  0
  6  9  1  0
 16  6  1  6
  7 10  1  0
 17  7  1  6
 19  8  1  1
 20  9  1  1
 10 21  1  0
 11 13  1  0
 11 14  1  0
 12 18  1  0
 12 22  1  0
 13 19  1  0
 14 23  1  6
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 21 18  1  6
 18 24  2  0
 20 21  1  0
 21 25  1  1
M  END
> <Synonyms>
17a,21-Dihydroxypreg-nenolone
17alpha,21-Dihydroxypregnenolone

> <Source_Id>
HMDB06762
C05487

> <Source>
HMDB
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
17a,21-Dihydroxypreg-nenolone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO

> <MMDid>
13617

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   14.9260   -5.0130    0.0000 C   0  0
   14.7540   -5.8200    0.0000 C   0  0
   15.3680   -6.3720    0.0000 C   0  0
   16.1520   -6.1170    0.0000 C   0  0
   16.3240   -5.3100    0.0000 C   0  0  2  0  0  0
   15.7100   -4.7580    0.0000 C   0  0
   16.7650   -6.6700    0.0000 C   0  0
   17.5500   -6.4140    0.0000 C   0  0
   17.7210   -5.6080    0.0000 C   0  0  2  0  0  0
   17.1080   -5.0560    0.0000 C   0  0  2  0  0  0
   18.5060   -5.3530    0.0000 C   0  0  1  0  0  0
   18.6780   -4.5460    0.0000 C   0  0  2  0  0  0
   18.0640   -3.9940    0.0000 C   0  0
   17.2800   -4.2490    0.0000 C   0  0
   19.2200   -5.7650    0.0000 C   0  0
   19.8340   -5.2130    0.0000 C   0  0
   19.4980   -4.4590    0.0000 C   0  0  2  0  0  0
   19.9100   -3.7450    0.0000 C   0  0  1  0  0  0
   19.1960   -3.3320    0.0000 O   0  0
   20.6250   -4.1570    0.0000 C   0  0  1  0  0  0
   21.3390   -3.7450    0.0000 C   0  0
   22.0540   -4.1570    0.0000 C   0  0
   20.6250   -4.9820    0.0000 O   0  0
   20.3230   -3.0300    0.0000 C   0  0
   22.7680   -3.7450    0.0000 C   0  0
   22.7680   -2.9200    0.0000 C   0  0
   23.4830   -4.1570    0.0000 C   0  0
   16.4950   -4.5040    0.0000 C   0  0
   18.9320   -3.7610    0.0000 C   0  0
   13.9700   -6.0750    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 30  1  0
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 28  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 29  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 24  1  6
 20 21  1  0
 20 23  1  1
 21 22  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Synonyms>
20a,22b-Dihydroxycholesterol

> <Source_Id>
HMDB06763

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
20a,22b-Dihydroxycholesterol

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13618

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   16.0550   -7.2140    0.0000 C   0  0
   16.3020   -8.0010    0.0000 C   0  0  1  0  0  0
   17.1070   -8.1810    0.0000 C   0  0
   17.6650   -7.5740    0.0000 C   0  0
   17.4180   -6.7870    0.0000 C   0  0  2  0  0  0
   16.6130   -6.6070    0.0000 C   0  0
   18.4700   -7.7540    0.0000 C   0  0
   19.0290   -7.1470    0.0000 C   0  0
   18.7820   -6.3590    0.0000 C   0  0  2  0  0  0
   17.9770   -6.1800    0.0000 C   0  0
   19.3400   -5.7520    0.0000 C   0  0
   19.0940   -4.9650    0.0000 C   0  0  2  0  0  0
   18.2890   -4.7850    0.0000 C   0  0
   17.7300   -5.3920    0.0000 C   0  0
   20.1650   -5.7610    0.0000 C   0  0
   20.4280   -4.9790    0.0000 C   0  0
   19.7660   -4.4870    0.0000 C   0  0  2  0  0  0
   20.1790   -3.7720    0.0000 C   0  0  2  0  0  0
   19.4640   -3.3600    0.0000 O   0  0
   20.8930   -4.1850    0.0000 C   0  0
   21.6080   -3.7720    0.0000 C   0  0
   22.3220   -4.1850    0.0000 C   0  0
   20.5910   -3.0580    0.0000 C   0  0
   23.0370   -3.7720    0.0000 C   0  0
   23.0370   -2.9480    0.0000 C   0  0
   23.7510   -4.1850    0.0000 C   0  0
   17.1720   -6.0000    0.0000 C   0  0
   18.9310   -4.1560    0.0000 C   0  0
   15.7430   -8.6090    0.0000 O   0  0
   19.3690   -3.7640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 29  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 27  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  6
 12 17  1  0
 12 28  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 30  1  6
 18 19  1  6
 18 20  1  0
 18 23  1  1
 20 21  1  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
17a,20a-Dihydroxycholesterol

> <Source_Id>
HMDB06764

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
17a,20a-Dihydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@](C)(O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
13619

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   23.6060   -5.6940    0.0000 C   0  0
   23.8870   -4.9180    0.0000 C   0  0
   23.3550   -4.2870    0.0000 C   0  0
   22.5430   -4.4320    0.0000 C   0  0
   22.2620   -5.2080    0.0000 C   0  0  2  0  0  0
   22.7940   -5.8390    0.0000 C   0  0
   22.0110   -3.8020    0.0000 C   0  0
   21.1990   -3.9470    0.0000 C   0  0
   20.9180   -4.7230    0.0000 C   0  0  2  0  0  0
   21.4500   -5.3540    0.0000 C   0  0
   20.1060   -4.8680    0.0000 C   0  0
   19.8260   -5.6440    0.0000 C   0  0  2  0  0  0
   20.3580   -6.2750    0.0000 C   0  0
   21.1700   -6.1290    0.0000 C   0  0
   19.4550   -4.3620    0.0000 C   0  0
   18.7720   -4.8250    0.0000 C   0  0
   19.0020   -5.6170    0.0000 C   0  0
   18.4950   -6.2680    0.0000 O   0  0
   21.9820   -5.9840    0.0000 C   0  0
   19.4660   -6.3860    0.0000 C   0  0
   24.6990   -4.7730    0.0000 O   0  0
   22.5140   -6.6150    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 19  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 22  2  0
M  END
> <Synonyms>
 19-Oxoandrost-4-ene-3,17-dione

> <Source_Id>
HMDB06768

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
 19-Oxoandrost-4-ene-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C=O)C1CCC2=O

> <MMDid>
13620

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
   28.1690  -11.2190    0.0000 C   0  0
   28.4490  -10.4430    0.0000 C   0  0
   27.9170   -9.8120    0.0000 C   0  0
   27.1050   -9.9570    0.0000 C   0  0
   26.8250  -10.7330    0.0000 C   0  0  2  0  0  0
   27.3570  -11.3640    0.0000 C   0  0
   26.5730   -9.3260    0.0000 C   0  0
   25.7610   -9.4720    0.0000 C   0  0
   25.4810  -10.2480    0.0000 C   0  0  2  0  0  0
   26.0130  -10.8780    0.0000 C   0  0
   24.6690  -10.3930    0.0000 C   0  0
   24.3880  -11.1690    0.0000 C   0  0  2  0  0  0
   24.9200  -11.8000    0.0000 C   0  0
   25.7320  -11.6540    0.0000 C   0  0
   24.0170   -9.8860    0.0000 C   0  0
   23.3350  -10.3500    0.0000 C   0  0
   23.5640  -11.1420    0.0000 C   0  0  2  0  0  0
   29.2610  -10.2980    0.0000 O   0  0
   23.0580  -11.7930    0.0000 O   0  0
   24.0290  -11.9110    0.0000 C   0  0
   26.5440  -11.5090    0.0000 C   0  0
   27.0760  -12.1400    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  6
  5 10  1  0
  5 21  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  6
 12 17  1  0
 12 20  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  1
 21 22  1  0
M  END
> <Synonyms>
19-Hydroxytestosterone

> <Source_Id>
HMDB06769

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
19-Hydroxytestosterone

> <Canonical_Smiles>
C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34CO)C1CC[C@@H]2O

> <MMDid>
13621

> <Molecular_Formula>
C19H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.203845

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    0.2240    0.9140    0.0000 C   0  0  2  0  0  0
    0.9380    0.5010    0.0000 C   0  0  2  0  0  0
   -0.4900    0.5010    0.0000 O   0  0
    0.2240    1.7390    0.0000 C   0  0
    0.9380   -0.3240    0.0000 C   0  0  1  0  0  0
    1.6530    0.9140    0.0000 O   0  0
   -0.4900   -0.3240    0.0000 C   0  0
   -0.4900    2.1510    0.0000 O   0  0
    0.2240   -0.7360    0.0000 C   0  0  1  0  0  0
    1.6530   -0.7360    0.0000 O   0  0
    2.3680    0.5010    0.0000 C   0  0
   -1.2050   -0.7360    0.0000 C   0  0
    0.2240   -1.5610    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  6
  6 11  1  0
  7  9  1  0
  7 12  1  0
  9 13  1  6
M  END
> <Synonyms>
1,4-b-D-Mannan

> <Source_Id>
HMDB06798

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,4-b-D-Mannan

> <Canonical_Smiles>
CO[C@H]1[C@H](O)[C@H](O)C(C)O[C@@H]1CO

> <MMDid>
13622

> <Molecular_Formula>
C8H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.099775

$$$$

  SciTegic01210910592D

 31 31  0  0  1  0            999 V2000
   11.8850   -3.8430    0.0000 O   0  0
   12.7100   -2.4140    0.0000 O   0  0
   12.2980   -3.1280    0.0000 P   0  0
   13.0120   -3.5410    0.0000 O   0  0
   13.7260   -3.1280    0.0000 C   0  0
   14.4410   -3.5410    0.0000 C   0  0  1  0  0  0
   15.1560   -3.1280    0.0000 C   0  0
   11.5830   -2.7160    0.0000 O   0  0
   10.8690   -3.1280    0.0000 C   0  0  2  0  0  0
   10.8690   -3.9530    0.0000 C   0  0  2  0  0  0
   11.5830   -4.3660    0.0000 O   0  0
   10.1540   -4.3660    0.0000 C   0  0  1  0  0  0
    9.4400   -3.1280    0.0000 C   0  0  2  0  0  0
   10.1540   -2.7160    0.0000 C   0  0  1  0  0  0
    9.4400   -3.9530    0.0000 C   0  0  2  0  0  0
   10.1540   -1.8910    0.0000 O   0  0
   10.1540   -5.1910    0.0000 O   0  0
    8.7250   -2.7160    0.0000 O   0  0
    8.7250   -4.3660    0.0000 O   0  0
    8.4230   -3.2390    0.0000 O   0  0
    7.5980   -4.6680    0.0000 O   0  0
    8.0110   -3.9530    0.0000 P   0  0
    7.2960   -3.5410    0.0000 O   0  0
   15.8700   -3.5410    0.0000 O   0  0
   16.5840   -2.3030    0.0000 O   0  0
   16.5840   -3.1280    0.0000 C   0  0
   17.2990   -3.5410    0.0000 C   0  0
   14.4410   -4.3660    0.0000 O   0  0
   15.8700   -4.3660    0.0000 O   0  0
   15.1560   -4.7780    0.0000 C   0  0
   15.1560   -5.6030    0.0000 C   0  0
  1  3  2  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6 28  1  0
  7 24  1  0
  9  8  1  6
  9 10  1  0
  9 14  1  0
 10 11  1  6
 10 12  1  0
 12 15  1  0
 12 17  1  6
 13 14  1  0
 13 15  1  0
 13 18  1  6
 14 16  1  1
 15 19  1  1
 19 22  1  0
 20 22  2  0
 21 22  1  0
 22 23  1  0
 24 26  1  0
 25 26  2  0
 26 27  1  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Synonyms>
1-Phosphatidyl-1D-myo-inositol 4-phosphate

> <Source_Id>
HMDB06810

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Phosphatidyl-1D-myo-inositol 4-phosphate

> <Canonical_Smiles>
CC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)C

> <MMDid>
13623

> <Molecular_Formula>
C13H24O16P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.053964

$$$$

  SciTegic01210910592D

 35 35  0  0  1  0            999 V2000
   14.4070   -3.2480    0.0000 O   0  0
   15.2320   -1.8200    0.0000 O   0  0
   14.8190   -2.5340    0.0000 P   0  0
   15.5340   -2.9460    0.0000 O   0  0
   16.2480   -2.5340    0.0000 C   0  0
   16.9630   -2.9460    0.0000 C   0  0  1  0  0  0
   17.6770   -2.5340    0.0000 C   0  0
   14.1050   -2.1210    0.0000 O   0  0
   13.3900   -2.5340    0.0000 C   0  0  2  0  0  0
   13.3900   -3.3590    0.0000 C   0  0  2  0  0  0
   14.1050   -3.7710    0.0000 O   0  0
   12.6760   -3.7710    0.0000 C   0  0  1  0  0  0
   11.9610   -2.5340    0.0000 C   0  0  2  0  0  0
   12.6760   -2.1210    0.0000 C   0  0  1  0  0  0
   11.9610   -3.3590    0.0000 C   0  0  2  0  0  0
   12.6760   -1.2960    0.0000 O   0  0
   12.6760   -4.5960    0.0000 O   0  0
   11.2470   -2.1210    0.0000 O   0  0
   11.2470   -3.7710    0.0000 O   0  0
   10.9450   -2.6440    0.0000 O   0  0
   10.1200   -4.0730    0.0000 O   0  0
   10.5320   -3.3590    0.0000 P   0  0
    9.8180   -2.9460    0.0000 O   0  0
   12.0720   -1.2960    0.0000 O   0  0
   10.4220   -1.2960    0.0000 O   0  0
   11.2470   -1.2960    0.0000 P   0  0
   11.2470   -0.4710    0.0000 O   0  0
   18.3920   -2.9460    0.0000 O   0  0
   19.1060   -1.7090    0.0000 O   0  0
   19.1060   -2.5340    0.0000 C   0  0
   19.8200   -2.9460    0.0000 C   0  0
   16.9630   -3.7710    0.0000 O   0  0
   18.3920   -3.7710    0.0000 O   0  0
   17.6770   -4.1840    0.0000 C   0  0
   17.6770   -5.0090    0.0000 C   0  0
  1  3  2  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6 32  1  0
  7 28  1  0
  9  8  1  6
  9 10  1  0
  9 14  1  0
 10 11  1  6
 10 12  1  0
 12 15  1  0
 12 17  1  6
 13 14  1  0
 13 15  1  0
 13 18  1  6
 14 16  1  1
 15 19  1  1
 18 26  1  0
 19 22  1  0
 20 22  2  0
 21 22  1  0
 22 23  1  0
 24 26  2  0
 25 26  1  0
 26 27  1  0
 28 30  1  0
 29 30  2  0
 30 31  1  0
 32 34  1  0
 33 34  2  0
 34 35  1  0
M  END
> <Synonyms>
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate

> <Source_Id>
HMDB06811

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate

> <Canonical_Smiles>
CC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)C

> <MMDid>
13624

> <Molecular_Formula>
C13H25O19P3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.020296

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    1.6610    8.5910    0.0000 O   0  0
    4.5190    6.1160    0.0000 O   0  0
    5.2340    7.3540    0.0000 O   0  0
    3.0900   16.0160    0.0000 C   0  0
    3.0900   13.5410    0.0000 C   0  0
    3.0900   16.8410    0.0000 C   0  0
    3.0900   14.3660    0.0000 C   0  0
    2.3760   15.6040    0.0000 C   0  0
    3.0900   18.4910    0.0000 C   0  0
    2.3760   18.0790    0.0000 C   0  0
    2.3760   13.1290    0.0000 C   0  0
    3.0900   19.3160    0.0000 C   0  0
    2.3760   14.7790    0.0000 C   0  0
    2.3760   17.2540    0.0000 C   0  0
    3.0900   11.8910    0.0000 C   0  0
    3.0900   11.0660    0.0000 C   0  0
    2.3760   12.3040    0.0000 C   0  0
    3.8050   20.5540    0.0000 C   0  0
    3.8050   19.7290    0.0000 C   0  0
    3.0900   20.9660    0.0000 C   0  0
    2.3760   10.6540    0.0000 C   0  0
    1.6610   16.0160    0.0000 C   0  0
    1.6610   18.4910    0.0000 C   0  0
    1.6610   13.5410    0.0000 C   0  0
    2.3760   20.5540    0.0000 C   0  0
    2.3760    9.8290    0.0000 C   0  0
    3.0900    9.4160    0.0000 C   0  0
    4.5190   20.9660    0.0000 C   0  0
    1.6610   11.0660    0.0000 C   0  0
    3.0900    8.5910    0.0000 C   0  0
    1.6610   20.9660    0.0000 C   0  0
    0.9470   20.5540    0.0000 C   0  0
    3.8050    8.1790    0.0000 C   0  0
    2.3760    8.1790    0.0000 C   0  0
    3.8050    7.3540    0.0000 C   0  0
    2.3760    7.3540    0.0000 C   0  0
    3.0900    6.9410    0.0000 C   0  0
    0.2320   20.9660    0.0000 C   0  0
    0.9470   19.7290    0.0000 C   0  0
    4.5190    6.9410    0.0000 C   0  0
  1 34  1  0
  2 40  1  0
  3 40  2  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5 11  1  0
  6 14  1  0
  7 13  1  0
  8 13  2  0
  8 22  1  0
  9 10  1  0
  9 12  1  0
 10 14  2  0
 10 23  1  0
 11 17  2  0
 11 24  1  0
 12 19  1  0
 15 16  1  0
 15 17  1  0
 16 21  1  0
 18 19  2  0
 18 20  1  0
 18 28  1  0
 20 25  1  0
 21 26  2  0
 21 29  1  0
 25 31  1  0
 26 27  1  0
 27 30  1  0
 30 33  2  0
 30 34  1  0
 31 32  2  0
 32 38  1  0
 32 39  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 35 40  1  0
 36 37  1  0
M  END
> <Synonyms>
3-hexaprenyl-4-hydroxybenzoic acid

> <Source_Id>
HMDB06816

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-hexaprenyl-4-hydroxybenzoic acid

> <Canonical_Smiles>
CC(=CCC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/Cc1cc(ccc1O)C(=O)O)\C)\C)\C)\C)\C)C

> <MMDid>
13625

> <Molecular_Formula>
C37H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.407295

$$$$

  SciTegic01210910592D

 31 31  0  0  1  0            999 V2000
   10.5880    1.9940    0.0000 P   0  0
   12.0170    1.9940    0.0000 P   0  0
   13.4460    1.9940    0.0000 P   0  0
    9.8740    1.5820    0.0000 O   0  0
    8.4450    0.7570    0.0000 O   0  0
    7.7300    2.8190    0.0000 O   0  0
    7.0160    0.7570    0.0000 O   0  0
   11.3020    2.4070    0.0000 O   0  0
   11.0010    1.2800    0.0000 O   0  0
   10.1760    2.7090    0.0000 O   0  0
   12.7320    1.5820    0.0000 O   0  0
   12.4300    2.7090    0.0000 O   0  0
    2.7290    1.5820    0.0000 O   0  0
   11.6040    1.2800    0.0000 O   0  0
   13.8580    1.2800    0.0000 O   0  0
   14.1600    2.4070    0.0000 O   0  0
   13.0330    2.7090    0.0000 O   0  0
    5.5870    1.5820    0.0000 N   0  0
    4.8720    2.8190    0.0000 N   0  0
    3.4430    2.8190    0.0000 N   0  0
    4.1580    0.7570    0.0000 N   0  0
    4.1580    4.0570    0.0000 N   0  0
    8.4450    1.5820    0.0000 C   0  0
    7.7300    1.9940    0.0000 C   0  0
    9.1590    1.9940    0.0000 C   0  0
    7.0160    1.5820    0.0000 C   0  0
    6.3010    1.9940    0.0000 C   0  0
    4.8720    1.9940    0.0000 C   0  0
    4.1580    1.5820    0.0000 C   0  0
    4.1580    3.2320    0.0000 C   0  0
    3.4430    1.9940    0.0000 C   0  0
  1  4  1  0
  1  8  1  0
  1  9  1  0
  1 10  2  0
  2  8  1  0
  2 11  1  0
  2 12  1  0
  2 14  2  0
  3 11  1  0
  3 15  1  0
  3 16  1  0
  3 17  2  0
  4 25  1  0
  5 23  1  0
  6 24  1  0
  7 26  2  0
 13 31  2  0
 18 27  1  0
 18 28  1  0
 19 28  1  0
 19 30  1  0
 20 30  2  0
 20 31  1  0
 21 29  1  0
 22 30  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 28 29  2  0
 29 31  1  0
M  END
> <Synonyms>
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine

> <Source_Id>
HMDB06823

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine

> <Canonical_Smiles>
NC1=NC(=O)C(=C(NCC(=O)C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N1)N

> <MMDid>
13626

> <Molecular_Formula>
C9H18N5O14P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.006316

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   10.9410   -8.2770    0.0000 C   0  0
   10.2270   -8.6900    0.0000 C   0  0
   11.6560   -8.6900    0.0000 N   0  0
   10.9410   -7.4520    0.0000 C   0  0
   10.2270   -9.5150    0.0000 N   0  0
    9.5120   -8.2770    0.0000 N   0  0
   11.6560   -9.5150    0.0000 C   0  0
   10.2270   -7.0400    0.0000 N   0  0
   11.6560   -7.0400    0.0000 O   0  0
   10.9410   -9.9270    0.0000 C   0  0
    9.5120   -7.4520    0.0000 C   0  0
   12.3700   -9.9270    0.0000 C   0  0  1  0  0  0
    8.7980   -7.0400    0.0000 N   0  0
   13.0850   -9.5150    0.0000 C   0  0  1  0  0  0
   12.3700  -10.7520    0.0000 O   0  0
   13.7990   -9.9270    0.0000 C   0  0
   13.0850   -8.6900    0.0000 O   0  0
   14.5140   -9.5150    0.0000 O   0  0
   15.2280   -9.9270    0.0000 P   0  0
   14.8160  -10.6420    0.0000 O   0  0
   15.6400   -9.2130    0.0000 O   0  0
   15.9420  -10.3400    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 10  1  0
  7 12  1  0
  8 11  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  1
 14 16  1  0
 14 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Synonyms>
Dihydroneopterin phosphate

> <Source_Id>
HMDB06824

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dihydroneopterin phosphate

> <Canonical_Smiles>
NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)N1

> <MMDid>
13627

> <Molecular_Formula>
C9H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.063087

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   12.7030   -6.9460    0.0000 C   0  0
   13.4180   -6.5340    0.0000 C   0  0
   15.5610   -6.9460    0.0000 N   0  3
   11.9890   -6.5340    0.0000 O   0  5
   12.7030   -7.7720    0.0000 O   0  0
   14.1320   -6.9460    0.0000 C   0  0
   14.8460   -6.5340    0.0000 C   0  0
   15.1480   -7.6610    0.0000 C   0  0
   15.9740   -6.2320    0.0000 C   0  0
   16.2750   -7.3590    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  6  7  1  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
3-Dehydroxycarnitine
gamma-butyrobetaine
4-Trimethylammoniobutanoate
4-Trimethylammoniobutanoate

> <Source_Id>
HMDB06831
GAMMA-BUTYROBETAINE
C01181
M_4tmeabutn_c

> <Source>
HMDB
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Dehydroxycarnitine

> <Canonical_Smiles>
C[N+](C)(C)CCCC(=O)[O-]

> <MMDid>
13628

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210910592D

 30 34  0  0  1  0            999 V2000
   15.6520  -14.7290    0.0000 C   0  0
   16.5920  -13.6530    0.0000 C   0  0
    8.6650  -13.9300    0.0000 C   0  0
    9.5920  -14.4460    0.0000 C   0  0
   13.6150  -12.1040    0.0000 C   0  0
   11.0640  -12.1820    0.0000 C   0  0
   12.3340  -14.3070    0.0000 C   0  0
   11.8370  -14.4200    0.0000 C   0  0
    9.4140  -12.2080    0.0000 C   0  0
   12.7140  -12.1570    0.0000 C   0  0
   11.8890  -12.1700    0.0000 C   0  0
   15.2630  -12.5560    0.0000 C   0  0
   13.9840  -14.2820    0.0000 C   0  0
   10.6840  -14.3320    0.0000 C   0  0
    9.0130  -12.9280    0.0000 C   0  0
   10.2390  -12.1950    0.0000 C   0  0
   14.5050  -12.2320    0.0000 C   0  0
   13.1590  -14.2940    0.0000 C   0  0
   11.5090  -14.3190    0.0000 C   0  0
   15.8110  -13.9200    0.0000 C   0  0
   15.1900  -13.3770    0.0000 C   0  0  2  0  0  0
   14.3850  -13.5610    0.0000 C   0  0
   10.2610  -13.6240    0.0000 C   0  0
   13.1370  -12.8660    0.0000 C   0  0
   11.4870  -12.8910    0.0000 C   0  0
    9.4360  -13.6360    0.0000 C   0  0  1  0  0  0
   13.9620  -12.8530    0.0000 C   0  0  2  0  0  0
   10.6620  -12.9030    0.0000 C   0  0  2  0  0  0
   12.7360  -13.5860    0.0000 C   0  0  1  0  0  0
   11.9110  -13.5990    0.0000 C   0  0  1  0  0  0
  1 20  2  0
  2 20  1  0
 26  3  1  1
 26  4  1  6
 27  5  1  6
 28  6  1  1
 29  7  1  6
 30  8  1  1
  9 15  1  0
  9 16  1  0
 10 11  1  0
 10 24  1  0
 11 25  1  0
 12 17  1  0
 12 21  1  0
 13 18  1  0
 13 22  1  0
 14 19  1  0
 14 23  1  0
 15 26  1  0
 28 16  1  6
 27 17  1  1
 29 18  1  1
 30 19  1  6
 21 20  1  6
 21 22  1  0
 22 27  1  0
 23 26  1  0
 23 28  1  0
 24 27  1  0
 24 29  1  0
 25 28  1  0
 25 30  1  0
 29 30  1  0
M  END
> <Synonyms>
Hopanoid
LMPR04000001

> <Source_Id>
HMDB06837
LMPR04000001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hopanoid

> <Canonical_Smiles>
CC(=C)[C@H]1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
13629

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   15.3260  -15.9760    0.0000 C   0  0
   16.4540  -15.0990    0.0000 C   0  0
   13.8070  -14.0220    0.0000 C   0  0
    8.9780  -10.5000    0.0000 C   0  0
   13.1470  -13.3750    0.0000 C   0  0
   10.6310  -12.9730    0.0000 C   0  0
   15.4410  -13.7960    0.0000 C   0  0
   15.1300  -14.5600    0.0000 C   0  0
   14.9350  -13.1450    0.0000 C   0  0
   11.4140  -10.9360    0.0000 C   0  0
   10.6020  -10.7910    0.0000 C   0  0
   13.8410  -11.8140    0.0000 C   0  0
   13.1580  -11.3510    0.0000 C   0  0
   11.4430  -13.1180    0.0000 C   0  0
    9.0070  -12.6830    0.0000 C   0  0
   12.2550  -13.2640    0.0000 C   0  0
    9.8190  -12.8280    0.0000 C   0  0
   15.6370  -15.2120    0.0000 C   0  0
   14.1180  -13.2580    0.0000 C   0  0  2  0  0  0
    9.2580  -11.2760    0.0000 C   0  0
   11.6940  -11.7120    0.0000 C   0  0
   13.6120  -12.6060    0.0000 C   0  0
   10.0700  -11.4210    0.0000 C   0  0
   12.5070  -11.8570    0.0000 C   0  0
   11.1630  -12.3420    0.0000 C   0  0
    8.7260  -11.9070    0.0000 C   0  0
   12.7870  -12.6330    0.0000 C   0  0  1  0  0  0
   10.3500  -12.1970    0.0000 C   0  0  2  0  0  0
    7.9140  -11.7620    0.0000 O   0  0
  1 18  1  0
  2 18  1  0
 19  3  1  1
  4 20  1  0
 27  5  1  6
 28  6  1  6
  7  8  1  0
  7  9  1  0
  8 18  2  0
  9 19  1  0
 10 11  1  0
 10 21  1  0
 11 23  1  0
 12 13  1  0
 12 22  1  0
 13 24  1  0
 14 16  1  0
 14 25  1  0
 15 17  1  0
 15 26  1  0
 27 16  1  1
 28 17  1  1
 19 22  1  0
 20 23  1  0
 20 26  1  0
 21 24  1  0
 21 25  2  0
 22 27  1  0
 23 28  1  0
 24 27  1  0
 25 28  1  0
 26 29  2  0
M  END
> <Synonyms>
3-Keto-4-methylzymosterol

> <Source_Id>
HMDB06838

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-Keto-4-methylzymosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)C4CC3

> <MMDid>
13630

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   14.3270   -7.4700    0.0000 C   0  0
   15.0410   -6.2330    0.0000 C   0  0
   15.7560   -8.2950    0.0000 C   0  0
   17.8990   -6.2330    0.0000 C   0  0
   21.2360   -6.0070    0.0000 C   0  0
   18.7540   -6.5830    0.0000 C   0  0
   16.4700   -7.0580    0.0000 C   0  0
   17.1850   -7.4700    0.0000 C   0  0
   22.0850   -8.0180    0.0000 C   0  0
   21.2780   -8.1900    0.0000 C   0  0
   18.7000   -8.2910    0.0000 C   0  0
   19.5070   -8.4620    0.0000 C   0  0
   22.8500   -5.6640    0.0000 C   0  0
   20.4290   -6.1790    0.0000 C   0  0
   22.0430   -5.8360    0.0000 C   0  0
   19.6220   -6.3500    0.0000 C   0  0
   23.1470   -7.0620    0.0000 C   0  0
   15.0410   -7.0580    0.0000 C   0  0
   15.7560   -7.4700    0.0000 C   0  0
   17.8990   -7.0580    0.0000 C   0  0  1  0  0  0
   22.3400   -7.2330    0.0000 C   0  0
   23.4020   -6.2770    0.0000 C   0  0  1  0  0  0
   20.7260   -7.5760    0.0000 C   0  0
   18.6140   -7.4700    0.0000 C   0  0  2  0  0  0
   19.9190   -7.7480    0.0000 C   0  0  1  0  0  0
   20.9810   -6.7920    0.0000 C   0  0  1  0  0  0
   21.7880   -6.6200    0.0000 C   0  0  2  0  0  0
   19.3670   -7.1350    0.0000 C   0  0  1  0  0  0
   24.2090   -6.1060    0.0000 O   0  0
  1 18  1  0
  2 18  1  0
  3 19  2  0
 20  4  1  6
 27  5  1  6
 28  6  1  6
  7  8  1  0
  7 19  1  0
  8 20  1  0
  9 10  1  0
  9 21  2  0
 10 23  1  0
 11 12  1  0
 11 24  1  0
 25 12  1  6
 13 15  1  0
 13 22  1  0
 14 16  1  0
 26 14  1  6
 27 15  1  1
 28 16  1  1
 17 21  1  0
 17 22  1  0
 18 19  1  0
 24 20  1  6
 21 27  1  0
 22 29  1  6
 23 25  1  0
 23 26  1  0
 24 28  1  0
 25 28  1  0
 26 27  1  0
M  END
> <Synonyms>
24-Methylenecholesterol

> <Source_Id>
HMDB06849

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
24-Methylenecholesterol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
13631

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -0.0280    2.0050    0.0000 O   0  0
    2.1160    1.5930    0.0000 O   0  0
   -0.7420    3.2430    0.0000 O   0  0
    2.8300    2.8300    0.0000 O   0  0
   -2.8860    2.8300    0.0000 O   0  0
    2.1160    3.2430    0.0000 O   0  0
    0.6870    4.0680    0.0000 O   0  0
   -0.7420    1.5930    0.0000 O   0  0
    3.5450    0.7680    0.0000 O   0  0
    4.9740    1.5930    0.0000 O   0  0
    4.9740    3.2430    0.0000 O   0  0
   -2.1710    0.7680    0.0000 O   0  0
    1.4010    0.3550    0.0000 O   0  0
   -3.6000    1.5930    0.0000 O   0  0
   -1.4570    4.4800    0.0000 O   0  0
    4.2590    4.4800    0.0000 O   0  0
    1.4010    2.0050    0.0000 C   0  0  1  0  0  0
    1.4010    2.8300    0.0000 C   0  0  1  0  0  0
    0.6870    3.2430    0.0000 C   0  0  2  0  0  0
    0.6870    1.5930    0.0000 C   0  0  1  0  0  0
   -0.0280    2.8300    0.0000 C   0  0
   -1.4570    2.8300    0.0000 C   0  0  1  0  0  0
    2.8300    2.0050    0.0000 C   0  0
   -1.4570    2.0050    0.0000 C   0  0  1  0  0  0
   -2.1710    3.2430    0.0000 C   0  0  1  0  0  0
    3.5450    1.5930    0.0000 C   0  0  1  0  0  0
    4.2590    2.0050    0.0000 C   0  0  2  0  0  0
    4.2590    2.8300    0.0000 C   0  0  1  0  0  0
   -2.1710    1.5930    0.0000 C   0  0  2  0  0  0
    3.5450    3.2430    0.0000 C   0  0  1  0  0  0
    0.6870    0.7680    0.0000 C   0  0
   -2.8860    2.0050    0.0000 C   0  0  2  0  0  0
   -2.1710    4.0680    0.0000 C   0  0
    3.5450    4.0680    0.0000 C   0  0
  1 20  1  0
  1 21  1  0
 17  2  1  6
  2 23  1  0
  3 21  1  0
 22  3  1  1
  4 23  1  0
  4 30  1  0
  5 25  1  0
  5 32  1  0
 18  6  1  1
 19  7  1  6
 24  8  1  6
 26  9  1  1
 27 10  1  6
 28 11  1  1
 29 12  1  1
 13 31  1  0
 32 14  1  1
 15 33  1  0
 16 34  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 31  1  1
 22 24  1  0
 22 25  1  0
 23 26  1  0
 24 29  1  0
 25 33  1  6
 26 27  1  0
 27 28  1  0
 28 30  1  0
 29 32  1  0
 30 34  1  6
M  END
> <Synonyms>
Dextrin

> <Source_Id>
HMDB06857

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dextrin

> <Canonical_Smiles>
OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
13632

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
   28.2890  -15.3420    0.0000 C   0  0
   27.5750  -15.7550    0.0000 C   0  0
   29.0040  -15.7550    0.0000 C   0  0
   28.2890  -14.5180    0.0000 S   0  0
   26.8600  -15.3420    0.0000 C   0  0
   29.7180  -15.3420    0.0000 C   0  0
   26.1460  -15.7550    0.0000 C   0  0
   30.4330  -15.7550    0.0000 S   0  0
   25.4320  -15.3420    0.0000 C   0  0
   24.7170  -15.7550    0.0000 C   0  0
   24.7170  -16.5800    0.0000 O   0  0
   24.0020  -15.3420    0.0000 N   0  0
   23.2880  -15.7550    0.0000 C   0  0
   31.1470  -15.3420    0.0000 C   0  0
   31.8620  -15.7550    0.0000 C   0  0
   32.5760  -15.3420    0.0000 C   0  0
   31.1470  -14.5180    0.0000 O   0  0
   32.5760  -14.5180    0.0000 C   0  0
   33.2910  -15.7550    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 17  2  0
 15 16  1  0
 16 18  1  0
 16 19  1  0
M  END
> <Synonyms>
S-(3-Methylbutanoyl)-dihydrolipoamide-E

> <Source_Id>
HMDB06867

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-(3-Methylbutanoyl)-dihydrolipoamide-E

> <Canonical_Smiles>
CNC(=O)CCCCC(S)CCSC(=O)CC(C)C

> <MMDid>
13633

> <Molecular_Formula>
C14H27NO2S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.148321

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   26.8810  -15.4290    0.0000 C   0  0
   26.1660  -15.0170    0.0000 C   0  0
   27.5950  -15.0170    0.0000 C   0  0
   26.8810  -16.2540    0.0000 S   0  0
   25.4520  -15.4290    0.0000 C   0  0
   28.3100  -15.4290    0.0000 C   0  0
   24.7380  -15.0170    0.0000 C   0  0
   29.0240  -15.0170    0.0000 S   0  0
   24.0230  -15.4290    0.0000 C   0  0
   23.3090  -15.0170    0.0000 C   0  0
   23.3090  -14.1920    0.0000 O   0  0
   22.5940  -15.4290    0.0000 N   0  0
   21.8800  -15.0170    0.0000 C   0  0
   29.7390  -15.4290    0.0000 C   0  0
   30.4530  -15.0170    0.0000 C   0  0
   30.4530  -14.1920    0.0000 C   0  0
   29.7390  -16.2540    0.0000 O   0  0
   31.1680  -15.4290    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 17  2  0
 15 16  1  0
 15 18  1  0
M  END
> <Synonyms>
S-(2-Methylpropionyl)-dihydrolipoamide-E

> <Source_Id>
HMDB06868

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-(2-Methylpropionyl)-dihydrolipoamide-E

> <Canonical_Smiles>
CNC(=O)CCCCC(S)CCSC(=O)C(C)C

> <MMDid>
13634

> <Molecular_Formula>
C13H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.132671

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
    6.9220   -1.2600    0.0000 P   0  0
    8.3510   -1.2600    0.0000 P   0  0
   10.5800   -2.4930    0.0000 O   0  0
    4.7780   -1.6720    0.0000 O   0  0
   11.4200   -0.5300    0.0000 O   0  0
    6.2080   -1.6720    0.0000 O   0  0
    4.7780    0.8030    0.0000 O   0  0
    3.3500   -0.0220    0.0000 O   0  0
    6.2080   -0.0220    0.0000 O   0  0
    9.0650   -1.6720    0.0000 O   0  0
    2.6350   -1.2600    0.0000 O   0  0
    7.6360   -0.8470    0.0000 O   0  0
    6.5100   -0.5450    0.0000 O   0  0
   10.4180   -3.9990    0.0000 O   0  0
    7.9380   -1.9740    0.0000 O   0  0
    7.3340   -1.9740    0.0000 O   0  0
    8.7630   -0.5450    0.0000 O   0  0
   12.7300   -5.6790    0.0000 O   0  0
   11.7230   -3.4180    0.0000 N   0  0
   11.5740   -4.8390    0.0000 N   0  0
   11.2480   -1.3370    0.0000 C   0  0  2  0  0  0
   10.4940   -1.6720    0.0000 C   0  0  1  0  0  0
   11.8000   -1.9500    0.0000 C   0  0
   11.3880   -2.6640    0.0000 C   0  0  1  0  0  0
    4.7780   -0.0220    0.0000 C   0  0  1  0  0  0
    4.0640   -0.4350    0.0000 C   0  0  2  0  0  0
    5.4930   -0.4350    0.0000 C   0  0  2  0  0  0
    4.0640   -1.2600    0.0000 C   0  0  1  0  0  0
    5.4930   -1.2600    0.0000 C   0  0
    9.7800   -1.2600    0.0000 C   0  0
    3.3500   -1.6720    0.0000 C   0  0
   12.5440   -3.5040    0.0000 C   0  0
   11.2380   -4.0850    0.0000 C   0  0
   12.8790   -4.2580    0.0000 C   0  0
   12.3940   -4.9250    0.0000 C   0  0
   13.7000   -4.3440    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  1 13  1  0
  1 16  2  0
  2 10  1  0
  2 12  1  0
  2 15  1  0
  2 17  2  0
  3 22  1  0
  3 24  1  0
  4 28  1  0
  4 29  1  0
 21  5  1  1
  6 29  1  0
 25  7  1  6
 26  8  1  6
 27  9  1  1
 10 30  1  0
 11 31  1  0
 14 33  2  0
 18 35  2  0
 24 19  1  6
 19 32  1  0
 19 33  1  0
 20 33  1  0
 20 35  1  0
 21 22  1  0
 21 23  1  0
 22 30  1  6
 23 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  6
 32 34  2  0
 34 35  1  0
 34 36  1  0
M  END
> <Synonyms>
dTDP-D-galactose

> <Source_Id>
HMDB06876

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
dTDP-D-galactose

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <MMDid>
13635

> <Molecular_Formula>
C16H26N2O16P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.075762

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   24.4440  -13.4210    0.0000 C   0  0
   25.1580  -13.8340    0.0000 C   0  0
   25.1580  -14.6590    0.0000 O   0  0
   25.8730  -13.4210    0.0000 S   0  0
   26.5880  -13.8340    0.0000 C   0  0
   27.3020  -13.4210    0.0000 C   0  0
   28.0160  -13.8340    0.0000 C   0  0
   28.0160  -14.6590    0.0000 S   0  0
   28.7310  -13.4210    0.0000 C   0  0
   29.4450  -13.8340    0.0000 C   0  0
   30.1600  -13.4210    0.0000 C   0  0
   30.8740  -13.8340    0.0000 C   0  0
   31.5890  -13.4210    0.0000 C   0  0
   31.5890  -12.5960    0.0000 O   0  0
   32.3030  -13.8340    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
S-Acetyldihydrolipoamide

> <Source_Id>
HMDB06878

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
S-Acetyldihydrolipoamide

> <Canonical_Smiles>
CC(=O)SCCC(S)CCCCC(=O)N

> <MMDid>
13636

> <Molecular_Formula>
C10H19NO2S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.085721

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   15.9670   -7.9490    0.0000 C   0  0
   16.6820   -6.7110    0.0000 C   0  0
   19.5400   -6.7110    0.0000 C   0  0
   22.8770   -6.4850    0.0000 C   0  0
   20.3950   -7.0610    0.0000 C   0  0
   18.1110   -7.5360    0.0000 C   0  0
   17.3960   -7.9490    0.0000 C   0  0
   18.8250   -7.9490    0.0000 C   0  0
   20.3400   -8.7690    0.0000 C   0  0
   21.1470   -8.9410    0.0000 C   0  0
   24.4910   -6.1420    0.0000 C   0  0
   23.6840   -6.3140    0.0000 C   0  0
   24.7880   -7.5400    0.0000 C   0  0
   23.7260   -8.4960    0.0000 C   0  0
   22.0700   -6.6570    0.0000 C   0  0
   16.6820   -7.5360    0.0000 C   0  0
   19.5400   -7.5360    0.0000 C   0  0
   23.9810   -7.7120    0.0000 C   0  0
   25.0430   -6.7550    0.0000 C   0  0
   20.2540   -7.9490    0.0000 C   0  0
   21.5600   -8.2260    0.0000 C   0  0  1  0  0  0
   22.6220   -7.2700    0.0000 C   0  0  1  0  0  0
   22.9190   -8.6680    0.0000 C   0  0  2  0  0  0
   21.2630   -6.8280    0.0000 C   0  0  2  0  0  0
   22.3670   -8.0550    0.0000 C   0  0
   23.4290   -7.0980    0.0000 C   0  0  2  0  0  0
   21.0080   -7.6130    0.0000 C   0  0  1  0  0  0
   25.8500   -6.5840    0.0000 O   0  0
   22.6640   -9.4520    0.0000 O   0  0
   20.7110   -6.2150    0.0000 O   0  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
 26  4  1  6
 27  5  1  6
  6  7  1  0
  6  8  1  0
  7 16  1  0
  8 17  1  0
  9 10  1  0
  9 20  1  0
 21 10  1  6
 11 12  1  0
 11 19  1  0
 26 12  1  1
 13 18  1  0
 13 19  1  0
 14 18  1  0
 14 23  1  0
 22 15  1  6
 15 24  1  0
 17 20  1  0
 18 26  1  0
 19 28  2  0
 20 27  1  0
 21 25  1  0
 21 27  1  0
 22 25  1  0
 22 26  1  0
 23 25  1  0
 23 29  1  1
 24 27  1  0
 24 30  1  6
M  END
> <Synonyms>
7a,12a-Dihydroxy-5a-cholestan-3-one

> <Source_Id>
HMDB06886

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a,12a-Dihydroxy-5a-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CC[C@H]2C3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
13637

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   15.9660   -7.9440    0.0000 C   0  0
   16.6810   -6.7060    0.0000 C   0  0
   19.5390   -6.7060    0.0000 C   0  0
   22.8760   -6.4810    0.0000 C   0  0
   20.3940   -7.0560    0.0000 C   0  0
   18.1100   -7.5310    0.0000 C   0  0
   17.3950   -7.9440    0.0000 C   0  0
   18.8240   -7.9440    0.0000 C   0  0
   20.3390   -8.7640    0.0000 C   0  0
   21.1460   -8.9360    0.0000 C   0  0
   24.4900   -6.1380    0.0000 C   0  0
   23.6830   -6.3090    0.0000 C   0  0
   24.7870   -7.5350    0.0000 C   0  0
   23.7250   -8.4910    0.0000 C   0  0
   22.0690   -6.6520    0.0000 C   0  0
   16.6810   -7.5310    0.0000 C   0  0
   19.5390   -7.5310    0.0000 C   0  0
   23.9800   -7.7070    0.0000 C   0  0
   25.0420   -6.7510    0.0000 C   0  0
   20.2530   -7.9440    0.0000 C   0  0
   21.5590   -8.2210    0.0000 C   0  0  2  0  0  0
   22.6210   -7.2650    0.0000 C   0  0  1  0  0  0
   22.9180   -8.6630    0.0000 C   0  0  2  0  0  0
   21.2620   -6.8240    0.0000 C   0  0  2  0  0  0
   22.3660   -8.0500    0.0000 C   0  0
   23.4280   -7.0940    0.0000 C   0  0  2  0  0  0
   21.0070   -7.6080    0.0000 C   0  0  1  0  0  0
   25.8490   -6.5790    0.0000 O   0  0
   22.6630   -9.4480    0.0000 O   0  0
   20.7100   -6.2100    0.0000 O   0  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
 26  4  1  6
 27  5  1  6
  6  7  1  0
  6  8  1  0
  7 16  1  0
  8 17  1  0
  9 10  1  0
  9 20  1  0
 21 10  1  1
 11 12  1  0
 11 19  1  0
 26 12  1  1
 13 18  1  0
 13 19  1  0
 14 18  1  0
 14 23  1  0
 22 15  1  6
 15 24  1  0
 17 20  1  0
 18 26  1  0
 19 28  2  0
 20 27  1  0
 21 25  1  0
 21 27  1  0
 22 25  1  0
 22 26  1  0
 23 25  1  0
 23 29  1  1
 24 27  1  0
 24 30  1  6
M  END
> <Synonyms>
7a,12a-Dihydroxy-5b-cholestan-3-one

> <Source_Id>
HMDB06887

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a,12a-Dihydroxy-5b-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CC[C@@H]2C3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
13638

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
   15.6420   -9.2380    0.0000 C   0  0
   13.7780   -6.4610    0.0000 C   0  0
   15.5180   -8.3230    0.0000 C   0  0
   17.7860   -8.8260    0.0000 C   0  0
   17.0710   -9.2380    0.0000 C   0  0
   18.5000   -9.2380    0.0000 C   0  0
   17.0240   -7.5160    0.0000 C   0  0
   16.7700   -6.7310    0.0000 C   0  0
   12.6740   -5.2350    0.0000 C   0  0
   13.2260   -5.8480    0.0000 C   0  0
   13.7360   -4.2790    0.0000 C   0  0
   15.0950   -4.7200    0.0000 C   0  0
   14.3300   -7.0740    0.0000 C   0  0
   19.2150   -8.0010    0.0000 C   0  0
   19.9290   -9.2380    0.0000 C   0  0
   16.3570   -8.8260    0.0000 C   0  0
   19.2150   -8.8260    0.0000 C   0  0
   14.2880   -4.8920    0.0000 C   0  0
   12.9290   -4.4500    0.0000 C   0  0  2  0  0  0
   16.3570   -8.0010    0.0000 C   0  0
   15.9440   -6.7310    0.0000 C   0  0
   14.5860   -6.2900    0.0000 C   0  0
   15.6470   -5.3340    0.0000 C   0  0  2  0  0  0
   14.8830   -7.6880    0.0000 C   0  0  2  0  0  0
   15.3920   -6.1180    0.0000 C   0  0
   14.0330   -5.6770    0.0000 C   0  0  2  0  0  0
   15.6900   -7.5160    0.0000 C   0  0  1  0  0  0
   19.9290   -7.5880    0.0000 O   0  0
   12.3770   -3.8370    0.0000 O   0  0
   16.4540   -5.1620    0.0000 O   0  0
   14.6280   -8.4720    0.0000 O   0  0
   20.9460   -9.9530    0.0000 O   0  0
   21.7710   -8.5240    0.0000 O   0  0
   22.0730   -9.6510    0.0000 O   0  0
   20.6440   -8.8260    0.0000 O   0  0
   21.3580   -9.2380    0.0000 S   0  0
  1 16  1  0
 26  2  1  6
 27  3  1  6
  4  5  1  0
  4  6  1  0
  5 16  1  0
  6 17  1  0
  7  8  1  0
  7 20  1  0
  8 21  1  0
  9 10  1  0
  9 19  1  0
 26 10  1  1
 11 18  1  0
 11 19  1  0
 12 18  1  0
 12 23  1  0
 13 22  1  0
 13 24  1  0
 14 17  1  0
 14 28  1  0
 15 17  1  0
 15 35  1  0
 16 20  1  0
 18 26  1  0
 19 29  1  1
 20 27  1  0
 21 25  1  0
 21 27  1  0
 22 25  1  0
 22 26  1  0
 23 25  1  0
 23 30  1  1
 24 27  1  0
 24 31  1  6
 32 36  1  0
 33 36  2  0
 34 36  2  0
 35 36  1  0
M  END
> <Synonyms>
5b-Cyprinol sulfate

> <Source_Id>
HMDB06888

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5b-Cyprinol sulfate

> <Canonical_Smiles>
CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C

> <MMDid>
13639

> <Molecular_Formula>
C27H48O8S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.306991

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   11.0140   -6.6180    0.0000 C   0  0
   11.7280   -5.3810    0.0000 C   0  0
   14.5860   -5.3810    0.0000 C   0  0
   15.3450   -9.6210    0.0000 C   0  0
   14.6020   -7.1840    0.0000 C   0  0
   13.1570   -6.2060    0.0000 C   0  0
   12.4430   -6.6180    0.0000 C   0  0
   13.8720   -6.6180    0.0000 C   0  0
   16.0540   -6.2830    0.0000 C   0  0
   16.6060   -6.8960    0.0000 C   0  0
   15.8550  -11.1910    0.0000 C   0  0
   15.0900   -8.8370    0.0000 C   0  0
   15.6000  -10.4060    0.0000 C   0  0
   14.8350   -8.0520    0.0000 C   0  0
   17.2140  -10.7490    0.0000 C   0  0
   17.5110   -9.3510    0.0000 C   0  0
   11.7280   -6.2060    0.0000 C   0  0
   14.5860   -6.2060    0.0000 C   0  0
   16.9590   -9.9640    0.0000 C   0  0
   16.6620  -11.3620    0.0000 C   0  0
   15.3010   -6.6180    0.0000 C   0  0
   16.1940   -7.6110    0.0000 C   0  0
   15.8970   -9.0080    0.0000 C   0  0
   17.2560   -8.5670    0.0000 C   0  0  1  0  0  0
   16.4490   -8.3950    0.0000 C   0  0
   16.1520   -9.7930    0.0000 C   0  0  2  0  0  0
   15.3870   -7.4390    0.0000 C   0  0  1  0  0  0
   16.9160  -12.1470    0.0000 O   0  0
   17.8080   -7.9540    0.0000 O   0  0
  1 17  1  0
  2 17  1  0
  3 18  1  0
 26  4  1  1
 27  5  1  1
  6  7  1  0
  6  8  1  0
  7 17  1  0
  8 18  1  0
  9 10  1  0
  9 21  1  0
 10 22  1  0
 11 13  1  0
 11 20  1  0
 12 14  1  0
 12 23  1  0
 26 13  1  6
 27 14  1  6
 15 19  1  0
 15 20  1  0
 16 19  1  0
 16 24  1  0
 18 21  1  0
 19 26  1  0
 20 28  2  0
 21 27  1  0
 22 25  1  0
 22 27  1  0
 23 25  1  0
 23 26  1  0
 24 25  1  0
 24 29  1  1
M  END
> <Synonyms>
7a-Hydroxy-5b-cholestan-3-one

> <Source_Id>
HMDB06892

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
7a-Hydroxy-5b-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@@H](O)CC4CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
13640

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   13.0620   -5.1070    0.0000 C   0  0
   15.9200   -5.1070    0.0000 C   0  0
   16.6780   -9.3470    0.0000 C   0  0
   15.9360   -6.9100    0.0000 C   0  0
   14.4900   -5.9320    0.0000 C   0  0
   13.7760   -6.3440    0.0000 C   0  0
   15.2050   -6.3440    0.0000 C   0  0
   17.3880   -6.0090    0.0000 C   0  0
   17.9400   -6.6220    0.0000 C   0  0
   17.1880  -10.9160    0.0000 C   0  0
   16.4230   -8.5630    0.0000 C   0  0
   16.9330  -10.1320    0.0000 C   0  0
   16.1680   -7.7780    0.0000 C   0  0
   18.5470  -10.4750    0.0000 C   0  0
   18.8440   -9.0770    0.0000 C   0  0
   12.3470   -6.3440    0.0000 C   0  0
   13.0620   -5.9320    0.0000 C   0  0
   15.9200   -5.9320    0.0000 C   0  0
   18.2920   -9.6900    0.0000 C   0  0
   17.9950  -11.0880    0.0000 C   0  0  2  0  0  0
   16.6340   -6.3440    0.0000 C   0  0
   17.5270   -7.3360    0.0000 C   0  0
   17.2300   -8.7340    0.0000 C   0  0
   18.5890   -8.2920    0.0000 C   0  0  2  0  0  0
   17.7820   -8.1210    0.0000 C   0  0
   17.4850   -9.5190    0.0000 C   0  0  2  0  0  0
   16.7200   -7.1650    0.0000 C   0  0  1  0  0  0
   11.6330   -5.9320    0.0000 O   0  0
   18.2500  -11.8730    0.0000 O   0  0
   19.1410   -7.6800    0.0000 O   0  0
  1 17  1  0
  2 18  1  0
 26  3  1  1
 27  4  1  1
  5  6  1  0
  5  7  1  0
  6 17  1  0
  7 18  1  0
  8  9  1  0
  8 21  1  0
  9 22  1  0
 10 12  1  0
 10 20  1  0
 11 13  1  0
 11 23  1  0
 26 12  1  6
 27 13  1  6
 14 19  1  0
 14 20  1  0
 15 19  1  0
 15 24  1  0
 16 17  1  0
 16 28  2  0
 18 21  1  0
 19 26  1  0
 20 29  1  6
 21 27  1  0
 22 25  1  0
 22 27  1  0
 23 25  1  0
 23 26  1  0
 24 25  1  0
 24 30  1  6
M  END
> <Synonyms>
3a,7a-Dihydroxy-5b-cholestan-26-al

> <Source_Id>
HMDB06894

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3a,7a-Dihydroxy-5b-cholestan-26-al

> <Canonical_Smiles>
CC(CCCC(C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C)C=O

> <MMDid>
13641

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   16.3740  -12.9230    0.0000 C   0  0
   19.6670  -10.1460    0.0000 C   0  0
   17.9280  -12.0080    0.0000 C   0  0
   17.8030  -12.9230    0.0000 C   0  0
   16.4210  -11.2010    0.0000 C   0  0
   16.6760  -10.4160    0.0000 C   0  0
   18.5180  -12.5110    0.0000 C   0  0
   20.7710   -8.9200    0.0000 C   0  0
   19.1150  -10.7590    0.0000 C   0  0
   20.2190   -9.5330    0.0000 C   0  0
   18.5630  -11.3720    0.0000 C   0  0
   19.7090   -7.9640    0.0000 C   0  0
   18.3500   -8.4050    0.0000 C   0  0
   20.6610  -12.9230    0.0000 C   0  0
   17.0890  -12.5110    0.0000 C   0  0
   19.1570   -8.5770    0.0000 C   0  0
   20.5160   -8.1350    0.0000 C   0  0  2  0  0  0
   17.0890  -11.6860    0.0000 C   0  0
   17.5010  -10.4160    0.0000 C   0  0
   18.8600   -9.9740    0.0000 C   0  0
   17.7980   -9.0180    0.0000 C   0  0  2  0  0  0
   19.2320  -12.9230    0.0000 C   0  0
   21.3760  -12.5110    0.0000 C   0  0
   18.0530   -9.8030    0.0000 C   0  0
   19.4120   -9.3610    0.0000 C   0  0  2  0  0  0
   17.7560  -11.2010    0.0000 C   0  0  1  0  0  0
   19.9470  -12.5110    0.0000 N   0  0
   21.0680   -7.5220    0.0000 O   0  0
   16.9910   -8.8470    0.0000 O   0  0
   19.2320  -13.7480    0.0000 O   0  0
   21.3760  -11.6860    0.0000 O   0  0
   22.0900  -12.9230    0.0000 O   0  0
  1 15  1  0
 25  2  1  1
 26  3  1  1
  4  7  1  0
  4 15  1  0
  5  6  1  0
  5 18  1  0
  6 19  1  0
  7 22  1  0
  8 10  1  0
  8 17  1  0
  9 11  1  0
  9 20  1  0
 25 10  1  6
 26 11  1  6
 12 16  1  0
 12 17  1  0
 13 16  1  0
 13 21  1  0
 14 23  1  0
 14 27  1  0
 15 18  1  0
 16 25  1  0
 17 28  1  6
 18 26  1  0
 19 24  1  0
 19 26  1  0
 20 24  1  0
 20 25  1  0
 21 24  1  0
 21 29  1  6
 22 27  1  0
 22 30  2  0
 23 31  1  0
 23 32  2  0
M  END
> <Synonyms>
Chenodeoxyglycocholic acid

> <Source_Id>
HMDB06898

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Chenodeoxyglycocholic acid

> <Canonical_Smiles>
CC(CCC(=O)NCC(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
13642

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   23.2610  -10.7220    0.0000 C   0  0
   26.1190  -10.7220    0.0000 C   0  0
   23.9760  -10.3100    0.0000 C   0  0
   26.8340  -10.3100    0.0000 C   0  0
   24.6900  -10.7220    0.0000 C   0  0
   23.9760   -9.4850    0.0000 N   0  0
   25.4040  -10.3100    0.0000 N   0  0
   26.8340   -9.4850    0.0000 O   0  0
   27.5480  -10.7220    0.0000 O   0  0
   24.6900  -11.5480    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  2  7  1  0
  3  5  1  0
  3  6  1  0
  4  8  1  0
  4  9  2  0
  5  7  1  0
  5 10  2  0
M  END
> <Synonyms>
Alanylglycine
ala-gly

> <Source_Id>
HMDB06899
ALA-GLY

> <Source>
HMDB
BioCyc

> <Origin>
Human_Metabolite
Unspecified_Metabolite

> <PreferredName>
Alanylglycine

> <Canonical_Smiles>
CC(N)C(=O)NCC(=O)O

> <MMDid>
13643

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910592D

 60 63  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0
    9.4440   -1.1360    0.0000 O   0  0
    7.2330    4.5610    0.0000 O   0  0
   12.2310    6.7590    0.0000 O   0  0
   13.6430    6.5420    0.0000 O   0  0
    8.4910    6.6940    0.0000 O   0  0
    9.8970    6.9460    0.0000 O   0  0
    9.5390    1.3640    0.0000 N   0  5
   11.2510    3.1070    0.0000 N   0  5
    9.4940    3.1210    0.0000 N   0  0
   11.2370    1.3790    0.0000 N   0  0
    8.9050    0.1880    0.0000 C   0  0
    9.6630    0.6040    0.0000 C   0  0
    8.3440    0.7390    0.0000 C   0  0
    8.7930   -0.6300    0.0000 C   0  0
    8.7180    1.5040    0.0000 C   0  0
   11.0980    3.9250    0.0000 C   0  0
   11.8560    4.3130    0.0000 C   0  0
   12.0140    2.9960    0.0000 C   0  0
   12.4170    3.7610    0.0000 C   0  0
    8.0280   -0.9400    0.0000 C   0  0
   10.3980    0.2010    0.0000 C   0  0
    8.3310    2.2030    0.0000 C   0  0
   11.9810    5.1280    0.0000 C   0  0
   10.3920    4.3000    0.0000 C   0  0
    9.6630    3.9130    0.0000 C   0  0
    8.7050    2.9680    0.0000 C   0  0
    7.5310    0.6000    0.0000 C   0  0
    8.9280    4.2580    0.0000 C   0  0
   11.0980    0.5880    0.0000 C   0  0
   12.4300    2.2680    0.0000 C   0  0
    7.9160   -1.7580    0.0000 C   0  0
   12.0550    1.5620    0.0000 C   0  0
    8.3480    3.6670    0.0000 C   0  0
   11.8920    0.2140    0.0000 C   0  0
   13.2320    3.8880    0.0000 C   0  0
   12.4430    0.7750    0.0000 C   0  0
    8.7830    5.0700    0.0000 C   0  0
   12.7500    5.4280    0.0000 C   0  0
    7.1520   -2.0690    0.0000 C   0  0
   12.0370   -0.5980    0.0000 C   0  0
    9.4130    5.6020    0.0000 C   0  0
    7.0390   -2.8860    0.0000 C   0  0
    7.5320    3.7920    0.0000 C   0  0
   13.2580    0.6440    0.0000 C   0  0
    6.2750   -3.1970    0.0000 C   0  0
   12.8750    6.2430    0.0000 C   0  0
    6.1620   -4.0140    0.0000 C   0  0
    7.6900   -3.3920    0.0000 C   0  0
    9.2670    6.4140    0.0000 C   0  0
   13.5510   -0.1270    0.0000 C   0  0
    5.3980   -4.3260    0.0000 C   0  0
    5.2850   -5.1430    0.0000 C   0  0
    4.5210   -5.4540    0.0000 C   0  0
    4.4090   -6.2710    0.0000 C   0  0
    5.9370   -5.6490    0.0000 C   0  0
    3.6440   -6.5820    0.0000 C   0  0
    3.5320   -7.3990    0.0000 C   0  0
    2.7680   -7.7100    0.0000 C   0  0
    4.1830   -7.9060    0.0000 C   0  0
  2 15  1  0
  3 44  2  0
  4 47  1  0
  5 47  2  0
  6 50  1  0
  7 50  2  0
  8 13  1  0
  8 16  1  0
  9 17  1  0
  9 19  1  0
 10 26  2  0
 10 27  1  0
 11 30  1  0
 11 33  2  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 22  1  0
 14 16  2  0
 14 28  1  0
 15 21  1  0
 16 23  1  0
 17 18  1  0
 17 25  2  0
 18 20  2  0
 18 24  1  0
 19 20  1  0
 19 31  2  0
 20 36  1  0
 21 32  1  0
 22 30  2  0
 23 27  2  0
 24 39  1  0
 25 26  1  0
 26 29  1  0
 27 34  1  0
 29 34  2  0
 29 38  1  0
 30 35  1  0
 31 33  1  0
 32 40  1  0
 33 37  1  0
 34 44  1  0
 35 37  2  0
 35 41  1  0
 37 45  1  0
 38 42  1  0
 39 47  1  0
 40 43  2  0
 42 50  1  0
 43 46  1  0
 43 49  1  0
 45 51  2  0
 46 48  1  0
 48 52  1  0
 52 53  2  0
 53 54  1  0
 53 56  1  0
 54 55  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
M  CHG  2   8  -1   9  -1
M  END
> <Synonyms>
Heme A

> <Source_Id>
HMDB06901

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Heme A

> <Canonical_Smiles>
[Fe+4].CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(=C5C=C)C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
13644

> <Molecular_Formula>
C49H56FeN4O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
850.3606988

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  1
    9.6050    2.8940    0.0000 O   0  0
    9.5760    1.0460    0.0000 O   0  0
   10.8990   -2.5230    0.0000 O   0  0
    6.3610    2.4440    0.0000 O   0  0
    3.2720    2.8020    0.0000 O   0  0
    5.9710   -4.9960    0.0000 O   0  0
    4.0590   -0.3780    0.0000 O   0  0
   13.0420   -0.4600    0.0000 O   0  0
    7.2540    1.0850    0.0000 N   0  0
    7.7540   -0.4020    0.0000 N   0  5
    5.3170    0.6520    0.0000 N   0  0
    5.9500   -1.2280    0.0000 N   0  0
   10.5840    1.8520    0.0000 N   0  0
   10.9400    0.6190    0.0000 N   0  0
   11.6130   -1.2850    0.0000 N   0  0
    5.7660    3.7440    0.0000 N   0  0
    4.2060    3.8830    0.0000 N   0  0
    4.5510   -5.1600    0.0000 N   0  0
    2.8280   -1.1050    0.0000 N   0  0
    8.0750    1.0070    0.0000 C   0  0
    8.4020    1.7640    0.0000 C   0  0
    8.4640    0.0170    0.0000 C   0  0
    9.0830   -0.5280    0.0000 C   0  0
    7.7840    2.3100    0.0000 C   0  0
    8.7550   -1.2850    0.0000 C   0  0
    7.0740    1.8900    0.0000 C   0  0
    9.1920    1.5260    0.0000 C   0  0
    7.9340   -1.2080    0.0000 C   0  0
    8.9000    0.9930    0.0000 C   0  0
    9.0160    2.3160    0.0000 C   0  0
    7.8610    3.1310    0.0000 C   0  0
    9.8880   -0.3480    0.0000 C   0  0
    9.4700   -1.6980    0.0000 C   0  0
    8.7730   -2.1100    0.0000 C   0  0
    6.2520    1.9680    0.0000 C   0  0
    7.1130   -1.8840    0.0000 C   0  0
    7.1890    3.6090    0.0000 C   0  0
    9.7940    2.0900    0.0000 C   0  0
    4.5210    1.7240    0.0000 C   0  0
   10.1840   -1.2850    0.0000 C   0  0
    5.3090    1.4770    0.0000 C   0  0
    6.2940   -1.9790    0.0000 C   0  0
    5.6860   -2.5370    0.0000 C   0  0
   10.1350    0.4390    0.0000 C   0  0
    4.0440    1.0510    0.0000 C   0  0
    4.9680   -2.1320    0.0000 C   0  0
    6.0940    2.7770    0.0000 C   0  0
    7.4360   -2.6430    0.0000 C   0  0
    4.5350    0.3890    0.0000 C   0  0
    5.1310   -1.3230    0.0000 C   0  0
    4.6760    2.5340    0.0000 C   0  0
    3.9080    2.2760    0.0000 C   0  0
    5.7810   -3.3560    0.0000 C   0  0
    3.2190    1.0420    0.0000 C   0  0
    4.5440   -0.4360    0.0000 C   0  0
   10.8990   -1.6980    0.0000 C   0  0
    6.4390    3.2660    0.0000 C   0  0
    4.4830   -2.7990    0.0000 C   0  0
    4.1450   -2.0630    0.0000 C   0  0
    5.1190   -3.8480    0.0000 C   0  0
    2.8140    0.3240    0.0000 C   0  0
    4.0520    3.0730    0.0000 C   0  0
   12.3280   -1.6980    0.0000 C   0  0
    5.2140   -4.6680    0.0000 C   0  0
    3.2340   -0.3860    0.0000 C   0  0
   13.0420   -1.2850    0.0000 C   0  0
   13.7570   -1.6980    0.0000 C   0  0
  2 39  2  0
  3 45  2  0
  4 57  2  0
  5 58  2  0
  6 63  2  0
  7 65  2  0
  8 66  2  0
  9 67  1  0
 10 21  1  0
 10 27  2  0
 11 23  1  0
 11 29  1  0
 12 42  1  0
 12 50  2  0
 13 43  2  0
 13 51  1  0
 14 39  1  0
 15 45  1  0
 16 57  1  0
 16 64  1  0
 17 58  1  0
 18 63  1  0
 19 65  1  0
 20 66  1  0
 21 22  1  0
 21 23  1  0
 21 30  1  0
 22 25  1  0
 22 28  1  0
 22 31  1  0
 23 24  1  0
 24 26  1  0
 24 33  1  0
 25 27  1  0
 25 32  1  0
 26 29  1  0
 26 34  1  0
 26 35  1  0
 27 36  1  0
 28 39  1  0
 29 37  2  0
 32 38  1  0
 33 45  1  0
 34 41  1  0
 36 42  2  0
 36 48  1  0
 37 43  1  0
 37 49  1  0
 38 58  1  0
 40 42  1  0
 40 46  1  0
 40 52  1  0
 40 53  1  0
 41 57  1  0
 43 44  1  0
 44 47  1  0
 44 54  1  0
 46 50  1  0
 46 55  1  0
 47 51  1  0
 47 59  1  0
 47 60  1  0
 50 56  1  0
 51 56  2  0
 52 63  1  0
 54 61  1  0
 55 62  1  0
 61 65  1  0
 62 66  1  0
 64 67  1  0
 67 68  1  0
M  CHG  2   1   3  11  -1
M  END
> <Synonyms>
Cobinamide

> <Source_Id>
HMDB06902

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cobinamide

> <Canonical_Smiles>
[Co+3].CC(O)CNC(=O)CCC1(C)C(CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N

> <MMDid>
13645

> <Molecular_Formula>
C48H72CoN11O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
989.4908322

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   14.3080  -16.0150    0.0000 C   0  0
   15.4360  -15.1380    0.0000 C   0  0
   12.7880  -14.0600    0.0000 C   0  0
    7.9590  -10.5390    0.0000 C   0  0
   12.1280  -13.4140    0.0000 C   0  0
    9.6120  -13.0120    0.0000 C   0  0
   14.4230  -13.8350    0.0000 C   0  0
   14.1120  -14.5990    0.0000 C   0  0
   13.9170  -13.1840    0.0000 C   0  0
   10.3960  -10.9750    0.0000 C   0  0
    9.5840  -10.8300    0.0000 C   0  0
   12.8220  -11.8520    0.0000 C   0  0
   12.1400  -11.3900    0.0000 C   0  0
   10.4250  -13.1570    0.0000 C   0  0
    7.9880  -12.7220    0.0000 C   0  0
   11.2370  -13.3020    0.0000 C   0  0
    8.8000  -12.8670    0.0000 C   0  0
   14.6180  -15.2500    0.0000 C   0  0
   13.0990  -13.2960    0.0000 C   0  0  2  0  0  0
    8.2400  -11.3150    0.0000 C   0  0  1  0  0  0
   10.6760  -11.7510    0.0000 C   0  0
   12.5930  -12.6450    0.0000 C   0  0
    9.0520  -11.4600    0.0000 C   0  0  1  0  0  0
   11.4880  -11.8960    0.0000 C   0  0  1  0  0  0
   10.1440  -12.3810    0.0000 C   0  0
    7.7080  -11.9460    0.0000 C   0  0  1  0  0  0
   11.7680  -12.6720    0.0000 C   0  0  1  0  0  0
    9.3320  -12.2360    0.0000 C   0  0  2  0  0  0
    6.8960  -11.8000    0.0000 O   0  0
  1 18  1  0
  2 18  1  0
 19  3  1  1
 20  4  1  1
 27  5  1  6
 28  6  1  6
  7  8  1  0
  7  9  1  0
  8 18  2  0
  9 19  1  0
 10 11  1  0
 10 21  1  0
 23 11  1  6
 12 13  1  0
 12 22  1  0
 24 13  1  6
 14 16  1  0
 14 25  1  0
 15 17  1  0
 15 26  1  0
 27 16  1  1
 28 17  1  1
 19 22  1  0
 20 23  1  0
 20 26  1  0
 21 24  1  0
 21 25  2  0
 22 27  1  0
 23 28  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  6
M  END
> <Synonyms>
4a-Methylzymosterol

> <Source_Id>
HMDB06926

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4a-Methylzymosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)C1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3

> <MMDid>
13646

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   20.0290   -8.4980    0.0000 C   0  0
   18.9010   -7.6210    0.0000 C   0  0
   18.5100  -10.4520    0.0000 C   0  0
   16.7220  -10.2210    0.0000 C   0  0
   14.2060  -10.6230    0.0000 C   0  0
   12.1200  -12.7340    0.0000 C   0  0
   17.8880   -8.9230    0.0000 C   0  0
   18.7050   -9.0360    0.0000 C   0  0
   17.3820   -9.5750    0.0000 C   0  0
   14.9890  -12.6600    0.0000 C   0  0
   17.4160  -11.7830    0.0000 C   0  0
   16.7330  -12.2460    0.0000 C   0  0
   14.1770  -12.8060    0.0000 C   0  0
   15.0180  -10.4780    0.0000 C   0  0
   12.5820  -10.9140    0.0000 C   0  0
   15.8300  -10.3330    0.0000 C   0  0
   13.3940  -10.7680    0.0000 C   0  0
   19.2120   -8.3850    0.0000 C   0  0
   17.6930  -10.3390    0.0000 C   0  0  1  0  0  0
   15.2690  -11.8850    0.0000 C   0  0
   17.1860  -10.9900    0.0000 C   0  0
   16.0810  -11.7390    0.0000 C   0  0
   14.7380  -11.2540    0.0000 C   0  0
   13.6450  -12.1750    0.0000 C   0  0
   12.3010  -11.6900    0.0000 C   0  0  1  0  0  0
   13.1170  -13.0950    0.0000 C   0  0
   16.3620  -10.9640    0.0000 C   0  0  1  0  0  0
   13.9250  -11.3990    0.0000 C   0  0  1  0  0  0
   12.8330  -12.3200    0.0000 C   0  0  2  0  0  0
   11.4890  -11.8350    0.0000 O   0  0
   13.9300  -13.2360    0.0000 O   0  0
   12.5880  -13.7280    0.0000 O   0  0
  1 18  1  0
  2 18  1  0
 19  3  1  6
 27  4  1  1
 28  5  1  1
 29  6  1  1
  7  8  1  0
  7  9  1  0
  8 18  2  0
  9 19  1  0
 10 13  1  0
 10 20  1  0
 11 12  1  0
 11 21  1  0
 12 22  1  0
 13 24  1  0
 14 16  1  0
 14 23  1  0
 15 17  1  0
 15 25  1  0
 27 16  1  6
 28 17  1  6
 19 21  1  0
 20 22  1  0
 20 23  2  0
 21 27  1  0
 22 27  1  0
 23 28  1  0
 24 28  1  0
 24 29  1  0
 25 29  1  0
 25 30  1  1
 29 26  1  6
 26 31  1  0
 26 32  2  0
M  END
> <Synonyms>
4a-Methylzymosterol-4-carboxylic acid

> <Source_Id>
HMDB06927

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4a-Methylzymosterol-4-carboxylic acid

> <Canonical_Smiles>
C[C@@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)(C4CC3)C(=O)O

> <MMDid>
13647

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    9.9080  -10.2320    0.0000 C   0  0
   10.6230  -10.6450    0.0000 C   0  0
   11.3370  -10.2320    0.0000 C   0  0
   12.0520  -10.6450    0.0000 C   0  0
   12.7660  -10.2320    0.0000 C   0  0
   12.7660   -9.4070    0.0000 C   0  0
   12.0520   -8.9950    0.0000 C   0  0
   12.0520   -8.1700    0.0000 C   0  0
   12.7660   -7.7570    0.0000 C   0  0
    9.1940  -10.6450    0.0000 C   0  0
   13.4810  -10.6450    0.0000 O   0  0
   13.4810   -8.1700    0.0000 C   0  0
   14.1950   -7.7570    0.0000 C   0  0
   14.9100   -8.1700    0.0000 C   0  0
   15.6240   -7.7570    0.0000 C   0  0
   16.3390   -8.1700    0.0000 C   0  0
   17.0530   -7.7570    0.0000 C   0  0
   17.7680   -8.1700    0.0000 C   0  0
   18.4820   -7.7570    0.0000 C   0  0
   18.4820   -6.9320    0.0000 O   0  0
   19.1970   -8.1700    0.0000 O   0  0
  1  2  1  0
  1 10  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
13(S)-HODE
LMFA01050113

> <Source_Id>
HMDB06939
LMFA01050113

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
13(S)-HODE

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
13648

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   23.8000  -10.0540    0.0000 C   0  0
   23.8000   -9.2300    0.0000 C   0  0
   23.0850   -8.8170    0.0000 C   0  0
   22.3710   -9.2300    0.0000 C   0  0
   21.6560   -8.8170    0.0000 C   0  0
   20.9420   -9.2300    0.0000 C   0  0
   20.2270   -8.8170    0.0000 C   0  0
   19.5130   -9.2300    0.0000 C   0  0
   18.7980   -8.8170    0.0000 C   0  0
   18.0840   -9.2300    0.0000 C   0  0
   17.3690   -8.8170    0.0000 O   0  0
   18.0840  -10.0540    0.0000 O   0  0
   24.5140   -8.8170    0.0000 O   0  0
   25.2280   -9.2300    0.0000 O   0  0
   24.5140  -10.4670    0.0000 C   0  0
   24.5140  -11.2920    0.0000 C   0  0
   23.8000  -11.7040    0.0000 C   0  0
   23.0850  -11.2920    0.0000 C   0  0
   22.3710  -11.7040    0.0000 C   0  0
   21.6560  -11.2920    0.0000 C   0  0
   20.9420  -11.7040    0.0000 C   0  0
   20.2270  -11.2920    0.0000 C   0  0
  1  2  1  0
  1 15  2  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
9(S)-HPODE

> <Source_Id>
HMDB06940

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
9(S)-HPODE

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(CCCCCCCC(=O)O)OO

> <MMDid>
13649

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   10.5340  -11.0350    0.0000 C   0  0
   10.5020  -11.8590    0.0000 N   0  0
    9.7730  -12.2440    0.0000 C   0  0
    9.0750  -11.8040    0.0000 N   0  0
    9.1060  -10.9790    0.0000 C   0  0
    9.8360  -10.5950    0.0000 C   0  0
   10.0390   -9.7950    0.0000 N   0  0
   10.8620   -9.7410    0.0000 C   0  0
   11.1680  -10.5070    0.0000 N   0  0
    8.4080  -10.5400    0.0000 N   0  0
   11.9680  -10.7090    0.0000 C   0  0
   12.6020  -10.1810    0.0000 O   0  0
   13.3000  -10.6210    0.0000 C   0  0
   13.0980  -11.4210    0.0000 C   0  0  2  0  0  0
   12.2740  -11.4750    0.0000 C   0  0  1  0  0  0
   14.0660  -10.3150    0.0000 C   0  0
   14.7140  -10.8250    0.0000 O   0  0
   15.4800  -10.5190    0.0000 P   0  0
   15.1740   -9.7530    0.0000 O   0  0
   16.2470  -10.2130    0.0000 O   0  0
   16.8950  -10.7230    0.0000 C   0  0
   17.6610  -10.4170    0.0000 C   0  0
   16.7770  -11.5400    0.0000 O   0  0
   18.3090  -10.9270    0.0000 C   0  0
   19.0750  -10.6210    0.0000 C   0  0
   19.7230  -11.1310    0.0000 C   0  0  1  0  0  0
   20.4890  -10.8250    0.0000 C   0  0
   19.6050  -11.9480    0.0000 N   0  0
   20.6070  -10.0090    0.0000 O   0  0
   21.1380  -11.3360    0.0000 O   0  0
   13.6250  -12.0550    0.0000 O   0  0
   11.8340  -12.1730    0.0000 O   0  0
   15.7870  -11.2850    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  9  8  1  6
  9 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 31  1  1
 15 32  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 33  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 27 29  1  0
 27 30  2  0
M  END
> <Synonyms>
L-2-Aminoadipate adenylate

> <Source_Id>
HMDB06941

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-2-Aminoadipate adenylate

> <Canonical_Smiles>
N[C@@H](CCCC(=O)OP(=O)(O)OCC1OC([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
13650

> <Molecular_Formula>
C16H23N6O10P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.121331

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
   13.7600   -4.6200    0.0000 O   0  0
   14.4750   -5.0330    0.0000 C   0  0
   14.4750   -5.8580    0.0000 C   0  0  2  0  0  0
   15.1890   -6.2700    0.0000 O   0  0
   15.1890   -7.0950    0.0000 C   0  0  2  0  0  0
   15.9040   -7.5080    0.0000 O   0  0
   14.4750   -7.5080    0.0000 C   0  0  1  0  0  0
   14.4750   -8.3330    0.0000 O   0  0
   13.7600   -7.0950    0.0000 C   0  0  2  0  0  0
   13.0460   -7.5080    0.0000 O   0  0
   13.7600   -6.2700    0.0000 C   0  0  1  0  0  0
   13.0460   -5.8580    0.0000 O   0  0
   16.7780   -6.9340    0.0000 O   0  0
   17.1660   -7.6620    0.0000 C   0  0
   16.7280   -8.3620    0.0000 C   0  0  2  0  0  0
   17.1160   -9.0900    0.0000 O   0  0
   16.6780   -9.7900    0.0000 C   0  0  2  0  0  0
   17.0660  -10.5180    0.0000 O   0  0
   15.8540   -9.7610    0.0000 C   0  0  1  0  0  0
   15.4170  -10.4600    0.0000 O   0  0
   15.4670   -9.0320    0.0000 C   0  0  2  0  0  0
   14.6420   -9.0040    0.0000 O   0  0
   15.9040   -8.3330    0.0000 C   0  0  1  0  0  0
   15.2200   -7.8720    0.0000 O   0  0
   17.8900   -8.8970    0.0000 O   0  0
   18.6050   -9.3090    0.0000 C   0  0
   18.6050  -10.1340    0.0000 C   0  0  2  0  0  0
   19.3190  -10.5470    0.0000 O   0  0
   19.3190  -11.3720    0.0000 C   0  0  2  0  0  0
   20.0340  -11.7840    0.0000 O   0  0
   18.6050  -11.7840    0.0000 C   0  0  1  0  0  0
   18.6050  -12.6090    0.0000 O   0  0
   17.8900  -11.3720    0.0000 C   0  0  2  0  0  0
   17.1760  -11.7840    0.0000 O   0  0
   17.8900  -10.5470    0.0000 C   0  0  1  0  0  0
   17.4530   -9.8470    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
 23  6  1  1
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 13 14  1  0
 15 14  1  6
 15 16  1  0
 15 23  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 35 18  1  1
 19 20  1  1
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  6
 25 26  1  0
 27 26  1  6
 27 28  1  0
 27 35  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  6
M  END
> <Synonyms>
1,4-beta-D-Glucan

> <Source_Id>
HMDB06944

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,4-beta-D-Glucan

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O[C@]2(O)[C@@H](O)[C@H](O)[C@@H](O[C@]3(O)[C@@H](O)[C@H](O)[C@@H](O)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
13651

> <Molecular_Formula>
C18H32O18

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.15887

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   17.5600   -5.0860    0.0000 C   0  0
   14.7020   -5.9110    0.0000 C   0  0
   10.5310   -3.7310    0.0000 C   0  0
   13.1710   -3.0390    0.0000 C   0  0
   17.5600   -5.9110    0.0000 C   0  0
   13.9880   -5.4990    0.0000 C   0  0
   11.8660   -2.7610    0.0000 C   0  0
   13.2340   -5.8340    0.0000 C   0  0
   12.6820   -5.2210    0.0000 C   0  0
   11.1120   -2.4260    0.0000 C   0  0
   11.9520   -3.5820    0.0000 C   0  0
   13.0940   -4.5070    0.0000 C   0  0
   10.4440   -2.9100    0.0000 N   0  0
   11.2840   -4.0660    0.0000 N   0  0
   12.6190   -2.4260    0.0000 N   0  0
   12.7590   -3.7530    0.0000 N   0  0
   18.2740   -6.3240    0.0000 O   0  0
   13.0620   -6.6410    0.0000 O   0  0
   11.8610   -5.3070    0.0000 O   0  0
   15.7180   -6.6260    0.0000 O   0  0
   16.5440   -5.1970    0.0000 O   0  0
   15.4170   -5.4990    0.0000 O   0  0
   13.9010   -4.6780    0.0000 O   0  0
   16.8460   -6.3240    0.0000 O   0  0
   16.1310   -5.9110    0.0000 P   0  0
   11.0260   -1.6050    0.0000 N   0  0
  1  5  1  0
  2  6  1  0
  2 22  1  0
  3 13  2  0
  3 14  1  0
  4 15  2  0
  4 16  1  0
  5 17  2  0
  5 24  1  0
  6  8  1  0
  6 23  1  0
  7 10  2  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 18  1  0
  9 12  1  0
  9 19  1  0
 10 13  1  0
 10 26  1  0
 11 14  2  0
 11 16  1  0
 12 16  1  0
 12 23  1  0
 20 25  1  0
 21 25  2  0
 22 25  1  0
 24 25  1  0
M  END
> <Synonyms>
Acetyl adenylate

> <Source_Id>
HMDB06947

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Acetyl adenylate

> <Canonical_Smiles>
CC(=O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
13652

> <Molecular_Formula>
C12H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.073652

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   12.5500   -9.9400    0.0000 C   0  0  1  0  0  0
   11.8360  -10.3530    0.0000 C   0  0  2  0  0  0
   13.2650  -10.3530    0.0000 O   0  0
   11.8360  -11.1780    0.0000 C   0  0  2  0  0  0
   13.2650  -11.1780    0.0000 C   0  0  1  0  0  0
   12.5500  -11.5900    0.0000 C   0  0  1  0  0  0
   12.5500   -9.1150    0.0000 O   0  0
   11.1220   -9.9400    0.0000 O   0  0
   11.1220  -11.5900    0.0000 O   0  0
   12.5500  -12.4150    0.0000 O   0  0
   13.9790  -11.5900    0.0000 C   0  0
   13.9790  -12.4150    0.0000 O   0  0
   14.6940   -7.8780    0.0000 C   0  0  1  0  0  0
   14.6940   -8.7030    0.0000 C   0  0  2  0  0  0
   13.9790   -7.4650    0.0000 O   0  0
   13.9790   -9.1150    0.0000 C   0  0  2  0  0  0
   13.2650   -7.8780    0.0000 C   0  0  1  0  0  0
   13.2650   -8.7030    0.0000 C   0  0  1  0  0  0
   15.4080   -7.4650    0.0000 O   0  0
   15.4080   -9.1150    0.0000 O   0  0
   13.9790   -9.9400    0.0000 O   0  0
   12.5500   -7.4650    0.0000 C   0  0
   11.8360   -7.8780    0.0000 O   0  0
   15.4080   -6.6400    0.0000 C   0  0
   13.2650  -12.8280    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  6
  2  4  1  0
  2  8  1  6
  3  5  1  0
  4  6  1  0
  4  9  1  6
  5  6  1  0
  5 11  1  6
  6 10  1  1
 18  7  1  6
 10 25  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 19  1  1
 14 16  1  0
 14 20  1  1
 15 17  1  0
 16 18  1  0
 16 21  1  1
 17 18  1  0
 17 22  1  1
 19 24  1  0
 22 23  1  0
M  END
> <Synonyms>
Mannan

> <Source_Id>
HMDB06952

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Mannan

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

> <MMDid>
13653

> <Molecular_Formula>
C14H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.147515

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   11.1810   -7.6750    0.0000 O   0  0
   11.8960   -8.0880    0.0000 C   0  0
   12.6100   -7.6750    0.0000 C   0  0  1  0  0  0
   13.3240   -8.0880    0.0000 C   0  0
   13.3240   -8.9130    0.0000 C   0  0  1  0  0  0
   12.6100   -9.3250    0.0000 C   0  0  2  0  0  0
   11.8960   -8.9130    0.0000 C   0  0
   11.1810   -9.3250    0.0000 O   0  0
   12.6100  -10.1500    0.0000 O   0  0
   14.0390   -9.3250    0.0000 O   0  0
   14.0390   -7.6750    0.0000 O   0  0
   12.6100   -6.8500    0.0000 O   0  0
   14.7530   -8.0880    0.0000 P   0  0
   14.3410   -8.8020    0.0000 O   0  0
   15.1660   -7.3730    0.0000 O   0  0
   15.4680   -8.5000    0.0000 O   0  0
   16.1820   -8.0880    0.0000 C   0  0
   16.8970   -8.5000    0.0000 C   0  0
   17.6110   -8.0880    0.0000 C   0  0
   18.3260   -8.5000    0.0000 O   0  0
   19.0400   -8.0880    0.0000 C   0  0
   19.7550   -8.5000    0.0000 O   0  0
   16.8970   -9.3250    0.0000 O   0  0
   17.6110   -9.7380    0.0000 C   0  0
   17.6110  -10.5630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 12  1  6
  4  5  1  0
  4 11  1  0
  5  6  1  0
  5 10  1  6
  6  7  1  0
  6  9  1  1
  7  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  2  0
M  END
> <Synonyms>
1-Phosphatidyl-D-myo-inositol

> <Source_Id>
HMDB06953

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-Phosphatidyl-D-myo-inositol

> <Canonical_Smiles>
OC1[C@H](O)[C@@H](O)C(OP(=O)(O)OCC(COC=O)OC=O)[C@@H](O)C1O

> <MMDid>
13654

> <Molecular_Formula>
C11H19O13P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.056332

$$$$

  SciTegic01210910592D

 64 65  0  0  1  0            999 V2000
   15.2650   -0.4350    0.0000 C   0  0
   15.2650   -1.2600    0.0000 C   0  0  1  0  0  0
   14.5510   -1.6720    0.0000 C   0  0
   15.9800   -0.0220    0.0000 O   0  0
   13.8360   -1.2600    0.0000 O   0  0
   15.9800   -1.6720    0.0000 O   0  0
   15.9800    0.8030    0.0000 P   0  0
   15.1550    0.8030    0.0000 O   0  0
   15.9800    1.6280    0.0000 O   0  0
   16.8050    0.8030    0.0000 O   0  0
   16.6940    2.0400    0.0000 P   0  0
   17.1070    1.3260    0.0000 O   0  0
   17.4090    2.4530    0.0000 O   0  0
   16.2820    2.7550    0.0000 O   0  0
   18.2090    4.5110    0.0000 C   0  0  2  0  0  0
   19.0160    4.6820    0.0000 C   0  0
   19.4290    3.9680    0.0000 C   0  0  1  0  0  0
   18.8770    3.3550    0.0000 O   0  0
   18.1230    3.6900    0.0000 C   0  0  2  0  0  0
   19.3520    5.4360    0.0000 O   0  0
   17.5960    5.0630    0.0000 O   0  0
   17.4090    3.2780    0.0000 C   0  0
   21.4050    3.0420    0.0000 N   0  0
   20.5850    3.1280    0.0000 C   0  0
   21.8900    3.7090    0.0000 C   0  0
   20.2490    3.8820    0.0000 N   0  0
   21.5550    4.4630    0.0000 C   0  0
   20.7340    4.5490    0.0000 C   0  0
   22.7110    3.6230    0.0000 N   0  0
   20.1000    2.4600    0.0000 O   0  0
   27.4110   -1.6720    0.0000 C   0  0
   26.6970   -1.2600    0.0000 C   0  0
   25.9820   -1.6720    0.0000 C   0  0
   25.2680   -1.2600    0.0000 C   0  0
   24.5530   -1.6720    0.0000 C   0  0
   23.8390   -1.2600    0.0000 C   0  0
   23.1240   -1.6720    0.0000 C   0  0
   22.4100   -1.2600    0.0000 C   0  0
   21.6950   -1.6720    0.0000 C   0  0
   20.9810   -1.2600    0.0000 C   0  0
   20.2660   -1.6720    0.0000 C   0  0
   19.5520   -1.2600    0.0000 C   0  0
   18.8380   -1.6720    0.0000 C   0  0
   18.1230   -1.2600    0.0000 C   0  0
   17.4090   -1.6720    0.0000 C   0  0
   16.6940   -1.2600    0.0000 C   0  0
   16.6940   -0.4350    0.0000 O   0  0
    2.4050   -1.2600    0.0000 C   0  0
    3.1190   -1.6720    0.0000 C   0  0
    3.8340   -1.2600    0.0000 C   0  0
    4.5480   -1.6720    0.0000 C   0  0
    5.2630   -1.2600    0.0000 C   0  0
    5.9770   -1.6720    0.0000 C   0  0
    6.6920   -1.2600    0.0000 C   0  0
    7.4060   -1.6720    0.0000 C   0  0
    8.1200   -1.2600    0.0000 C   0  0
    8.8350   -1.6720    0.0000 C   0  0
    9.5490   -1.2600    0.0000 C   0  0
   10.2640   -1.6720    0.0000 C   0  0
   10.9780   -1.2600    0.0000 C   0  0
   11.6930   -1.6720    0.0000 C   0  0
   12.4070   -1.2600    0.0000 C   0  0
   13.1220   -1.6720    0.0000 C   0  0
   13.1220   -2.4970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 63  1  0
  6 46  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  END
> <Synonyms>
CDP-DG(16:0/16:0)
LMGP13010003

> <Source_Id>
HMDB06968
LMGP13010003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13655

> <Molecular_Formula>
C44H81N3O15P2

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.514296

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   14.7050   -0.2680    0.0000 C   0  0
   14.7050   -1.0930    0.0000 C   0  0  1  0  0  0
   13.9910   -1.5050    0.0000 C   0  0
   15.4200    0.1450    0.0000 O   0  0
   13.2760   -1.0930    0.0000 O   0  0
   15.4200   -1.5050    0.0000 O   0  0
   15.4200    0.9700    0.0000 P   0  0
   14.5940    0.9700    0.0000 O   0  0
   15.4200    1.7950    0.0000 O   0  0
   16.2440    0.9700    0.0000 O   0  0
   16.1340    2.2070    0.0000 P   0  0
   16.5460    1.4930    0.0000 O   0  0
   16.8480    2.6200    0.0000 O   0  0
   15.7220    2.9220    0.0000 O   0  0
   17.6490    4.6780    0.0000 C   0  0  2  0  0  0
   18.4560    4.8490    0.0000 C   0  0
   18.8690    4.1350    0.0000 C   0  0  1  0  0  0
   18.3170    3.5220    0.0000 O   0  0
   17.5630    3.8570    0.0000 C   0  0  2  0  0  0
   18.7920    5.6030    0.0000 O   0  0
   17.0360    5.2300    0.0000 O   0  0
   16.8480    3.4450    0.0000 C   0  0
   20.8450    3.2080    0.0000 N   0  0
   20.0250    3.2950    0.0000 C   0  0
   21.3300    3.8760    0.0000 C   0  0
   19.6890    4.0480    0.0000 N   0  0
   20.9940    4.6300    0.0000 C   0  0
   20.1740    4.7160    0.0000 C   0  0
   22.1510    3.7900    0.0000 N   0  0
   19.5400    2.6270    0.0000 O   0  0
    1.8450   -1.0930    0.0000 C   0  0
    2.5590   -1.5050    0.0000 C   0  0
    3.2740   -1.0930    0.0000 C   0  0
    3.9880   -1.5050    0.0000 C   0  0
    4.7020   -1.0930    0.0000 C   0  0
    5.4170   -1.5050    0.0000 C   0  0
    6.1310   -1.0930    0.0000 C   0  0
    6.8460   -1.5050    0.0000 C   0  0
    7.5600   -1.0930    0.0000 C   0  0
    8.2750   -1.5050    0.0000 C   0  0
    8.9890   -1.0930    0.0000 C   0  0
    9.7040   -1.5050    0.0000 C   0  0
   10.4180   -1.0930    0.0000 C   0  0
   11.1330   -1.5050    0.0000 C   0  0
   11.8470   -1.0930    0.0000 C   0  0
   12.5620   -1.5050    0.0000 C   0  0
   12.5620   -2.3300    0.0000 O   0  0
   28.2800   -1.5050    0.0000 C   0  0
   27.5660   -1.0930    0.0000 C   0  0
   26.8510   -1.5050    0.0000 C   0  0
   26.1370   -1.0930    0.0000 C   0  0
   25.4220   -1.5050    0.0000 C   0  0
   24.7080   -1.0930    0.0000 C   0  0
   23.9930   -1.5050    0.0000 C   0  0
   23.2790   -1.0930    0.0000 C   0  0
   22.5640   -1.5050    0.0000 C   0  0
   21.8500   -1.0930    0.0000 C   0  0
   21.1350   -1.5050    0.0000 C   0  0
   20.4210   -1.0930    0.0000 C   0  0
   19.7060   -1.5050    0.0000 C   0  0
   18.9920   -1.0930    0.0000 C   0  0
   18.2770   -1.5050    0.0000 C   0  0
   17.5630   -1.0930    0.0000 C   0  0
   16.8480   -1.5050    0.0000 C   0  0
   16.1340   -1.0930    0.0000 C   0  0
   16.1340   -0.2680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(16:0/18:0)

> <Source_Id>
HMDB06969

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
13656

> <Molecular_Formula>
C46H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
981.545596

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   24.7270  -16.8580    0.0000 C   0  0
   24.7270  -16.0330    0.0000 C   0  0  1  0  0  0
   24.0120  -15.6200    0.0000 C   0  0
   24.0120  -17.2700    0.0000 O   0  0
   23.2980  -16.0330    0.0000 O   0  0
   25.4410  -15.6200    0.0000 O   0  0
   24.0120  -18.0950    0.0000 P   0  0
   24.8370  -18.0950    0.0000 O   0  0
   24.0120  -18.9200    0.0000 O   0  0
   23.1870  -18.0950    0.0000 O   0  0
   23.2980  -19.3330    0.0000 P   0  0
   22.8850  -18.6180    0.0000 O   0  0
   22.5830  -19.7450    0.0000 O   0  0
   23.7100  -20.0470    0.0000 O   0  0
   21.1150  -20.6470    0.0000 C   0  0
   20.5630  -21.2600    0.0000 C   0  0  1  0  0  0
   20.9760  -21.9750    0.0000 C   0  0  1  0  0  0
   21.7830  -21.8030    0.0000 O   0  0
   21.8690  -20.9830    0.0000 C   0  0  2  0  0  0
   19.7430  -21.1740    0.0000 O   0  0
   20.9440  -19.8400    0.0000 O   0  0
   22.5830  -20.5700    0.0000 C   0  0
   19.4840  -23.5680    0.0000 N   0  0
   19.8200  -22.8150    0.0000 C   0  0
   19.9690  -24.2360    0.0000 C   0  0
   20.6400  -22.7280    0.0000 N   0  0
   20.7900  -24.1500    0.0000 C   0  0
   21.1250  -23.3960    0.0000 C   0  0
   19.6340  -24.9900    0.0000 N   0  0
   19.3350  -22.1470    0.0000 O   0  0
   11.8660  -16.0330    0.0000 C   0  0
   12.5810  -15.6200    0.0000 C   0  0
   13.2950  -16.0330    0.0000 C   0  0
   14.0100  -15.6200    0.0000 C   0  0
   14.7240  -16.0330    0.0000 C   0  0
   15.4390  -15.6200    0.0000 C   0  0
   16.1530  -16.0330    0.0000 C   0  0
   16.8680  -15.6200    0.0000 C   0  0
   17.5820  -16.0330    0.0000 C   0  0
   18.2960  -15.6200    0.0000 C   0  0
   19.0110  -16.0330    0.0000 C   0  0
   19.7260  -15.6200    0.0000 C   0  0
   20.4400  -16.0330    0.0000 C   0  0
   21.1540  -15.6200    0.0000 C   0  0
   21.8690  -16.0330    0.0000 C   0  0
   22.5830  -15.6200    0.0000 C   0  0
   22.5830  -14.7950    0.0000 O   0  0
   31.8720  -11.9080    0.0000 C   0  0
   32.5860  -12.3200    0.0000 C   0  0
   32.5860  -13.1450    0.0000 C   0  0
   33.3000  -13.5580    0.0000 C   0  0
   33.3000  -14.3830    0.0000 C   0  0
   34.0150  -14.7950    0.0000 C   0  0
   34.0150  -15.6200    0.0000 C   0  0
   33.3000  -16.0330    0.0000 C   0  0
   32.5860  -15.6200    0.0000 C   0  0
   31.8720  -16.0330    0.0000 C   0  0
   31.1570  -15.6200    0.0000 C   0  0
   30.4420  -16.0330    0.0000 C   0  0
   29.7280  -15.6200    0.0000 C   0  0
   29.0140  -16.0330    0.0000 C   0  0
   28.2990  -15.6200    0.0000 C   0  0
   27.5850  -16.0330    0.0000 C   0  0
   26.8700  -15.6200    0.0000 C   0  0
   26.1560  -16.0330    0.0000 C   0  0
   26.1560  -16.8580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  0
 16 17  1  0
 16 20  1  1
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(16:0/18:1(11Z))

> <Source_Id>
HMDB06970

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13657

> <Molecular_Formula>
C46H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.529946

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   36.7850  -11.8960    0.0000 C   0  0
   36.7850  -11.0710    0.0000 C   0  0  1  0  0  0
   36.0710  -10.6590    0.0000 C   0  0
   36.0710  -12.3090    0.0000 O   0  0
   35.3560  -11.0710    0.0000 O   0  0
   37.5000  -10.6590    0.0000 O   0  0
   36.0710  -13.1340    0.0000 P   0  0
   36.8960  -13.1340    0.0000 O   0  0
   36.0710  -13.9590    0.0000 O   0  0
   35.2460  -13.1340    0.0000 O   0  0
   35.3560  -14.3710    0.0000 P   0  0
   34.9440  -13.6570    0.0000 O   0  0
   34.6420  -14.7840    0.0000 O   0  0
   35.7690  -15.0860    0.0000 O   0  0
   33.8410  -16.8420    0.0000 C   0  0  2  0  0  0
   33.0340  -17.0130    0.0000 C   0  0
   32.6220  -16.2990    0.0000 C   0  0  1  0  0  0
   33.1740  -15.6860    0.0000 O   0  0
   33.9280  -16.0210    0.0000 C   0  0  2  0  0  0
   32.6990  -17.7670    0.0000 O   0  0
   34.4540  -17.3940    0.0000 O   0  0
   34.6420  -15.6090    0.0000 C   0  0
   30.6450  -15.3730    0.0000 N   0  0
   31.4660  -15.4590    0.0000 C   0  0
   30.1600  -16.0400    0.0000 C   0  0
   31.8010  -16.2130    0.0000 N   0  0
   30.4960  -16.7940    0.0000 C   0  0
   31.3160  -16.8800    0.0000 C   0  0
   29.3400  -15.9540    0.0000 N   0  0
   31.9510  -14.7920    0.0000 O   0  0
   23.9250  -11.0710    0.0000 C   0  0
   24.6390  -10.6590    0.0000 C   0  0
   25.3540  -11.0710    0.0000 C   0  0
   26.0680  -10.6590    0.0000 C   0  0
   26.7830  -11.0710    0.0000 C   0  0
   27.4970  -10.6590    0.0000 C   0  0
   28.2120  -11.0710    0.0000 C   0  0
   28.9260  -10.6590    0.0000 C   0  0
   29.6410  -11.0710    0.0000 C   0  0
   30.3550  -10.6590    0.0000 C   0  0
   31.0700  -11.0710    0.0000 C   0  0
   31.7840  -10.6590    0.0000 C   0  0
   32.4980  -11.0710    0.0000 C   0  0
   33.2130  -10.6590    0.0000 C   0  0
   33.9280  -11.0710    0.0000 C   0  0
   34.6420  -10.6590    0.0000 C   0  0
   34.6420   -9.8340    0.0000 O   0  0
   41.7870   -5.7090    0.0000 C   0  0
   42.5010   -6.1210    0.0000 C   0  0
   42.5010   -6.9460    0.0000 C   0  0
   43.2160   -7.3590    0.0000 C   0  0
   43.2160   -8.1840    0.0000 C   0  0
   43.9300   -8.5960    0.0000 C   0  0
   43.9300   -9.4210    0.0000 C   0  0
   44.6440   -9.8340    0.0000 C   0  0
   44.6440  -10.6590    0.0000 C   0  0
   43.9300  -11.0710    0.0000 C   0  0
   43.2160  -10.6590    0.0000 C   0  0
   42.5010  -11.0710    0.0000 C   0  0
   41.7870  -10.6590    0.0000 C   0  0
   41.0720  -11.0710    0.0000 C   0  0
   40.3580  -10.6590    0.0000 C   0  0
   39.6430  -11.0710    0.0000 C   0  0
   38.9290  -10.6590    0.0000 C   0  0
   38.2140  -11.0710    0.0000 C   0  0
   38.2140  -11.8960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(16:0/18:1(9Z))

> <Source_Id>
HMDB06971

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13658

> <Molecular_Formula>
C46H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.529946

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   36.8180  -12.0320    0.0000 C   0  0
   36.8180  -11.2070    0.0000 C   0  0  1  0  0  0
   36.1040  -10.7950    0.0000 C   0  0
   36.1040  -12.4450    0.0000 O   0  0
   35.3890  -11.2070    0.0000 O   0  0
   37.5330  -10.7950    0.0000 O   0  0
   36.1040  -13.2700    0.0000 P   0  0
   36.9290  -13.2700    0.0000 O   0  0
   36.1040  -14.0950    0.0000 O   0  0
   35.2790  -13.2700    0.0000 O   0  0
   35.3890  -14.5070    0.0000 P   0  0
   34.9770  -13.7930    0.0000 O   0  0
   34.6750  -14.9200    0.0000 O   0  0
   35.8020  -15.2220    0.0000 O   0  0
   33.8740  -16.9780    0.0000 C   0  0  2  0  0  0
   33.0670  -17.1490    0.0000 C   0  0
   32.6540  -16.4350    0.0000 C   0  0  1  0  0  0
   33.2070  -15.8220    0.0000 O   0  0
   33.9600  -16.1570    0.0000 C   0  0  2  0  0  0
   32.7310  -17.9030    0.0000 O   0  0
   34.4870  -17.5300    0.0000 O   0  0
   34.6750  -15.7450    0.0000 C   0  0
   30.6780  -15.5090    0.0000 N   0  0
   31.4980  -15.5950    0.0000 C   0  0
   30.1930  -16.1760    0.0000 C   0  0
   31.8340  -16.3490    0.0000 N   0  0
   30.5290  -16.9300    0.0000 C   0  0
   31.3490  -17.0160    0.0000 C   0  0
   29.3730  -16.0900    0.0000 N   0  0
   31.9830  -14.9280    0.0000 O   0  0
   23.9580  -11.2070    0.0000 C   0  0
   24.6720  -10.7950    0.0000 C   0  0
   25.3870  -11.2070    0.0000 C   0  0
   26.1010  -10.7950    0.0000 C   0  0
   26.8160  -11.2070    0.0000 C   0  0
   27.5300  -10.7950    0.0000 C   0  0
   28.2440  -11.2070    0.0000 C   0  0
   28.9590  -10.7950    0.0000 C   0  0
   29.6730  -11.2070    0.0000 C   0  0
   30.3880  -10.7950    0.0000 C   0  0
   31.1020  -11.2070    0.0000 C   0  0
   31.8170  -10.7950    0.0000 C   0  0
   32.5310  -11.2070    0.0000 C   0  0
   33.2460  -10.7950    0.0000 C   0  0
   33.9600  -11.2070    0.0000 C   0  0
   34.6750  -10.7950    0.0000 C   0  0
   34.6750   -9.9700    0.0000 O   0  0
   41.8190   -8.3200    0.0000 C   0  0
   42.5340   -8.7320    0.0000 C   0  0
   43.2480   -8.3200    0.0000 C   0  0
   43.9630   -8.7320    0.0000 C   0  0
   44.6770   -8.3200    0.0000 C   0  0
   45.3920   -8.7320    0.0000 C   0  0
   45.3920   -9.5570    0.0000 C   0  0
   44.6770   -9.9700    0.0000 C   0  0
   44.6770  -10.7950    0.0000 C   0  0
   43.9630  -11.2070    0.0000 C   0  0
   43.2480  -10.7950    0.0000 C   0  0
   42.5340  -11.2070    0.0000 C   0  0
   41.8190  -10.7950    0.0000 C   0  0
   41.1050  -11.2070    0.0000 C   0  0
   40.3900  -10.7950    0.0000 C   0  0
   39.6760  -11.2070    0.0000 C   0  0
   38.9620  -10.7950    0.0000 C   0  0
   38.2470  -11.2070    0.0000 C   0  0
   38.2470  -12.0320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(16:0/18:2(9Z,12Z))

> <Source_Id>
HMDB06972

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13659

> <Molecular_Formula>
C46H81N3O15P2

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.514296

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   16.7300   -1.3770    0.0000 C   0  0
   16.0150   -0.9640    0.0000 C   0  0  1  0  0  0
   15.3010   -1.3770    0.0000 C   0  0
   17.4440   -0.9640    0.0000 O   0  0
   14.5860   -0.9640    0.0000 O   0  0
   16.0150   -0.1390    0.0000 O   0  0
   18.1590   -1.3770    0.0000 P   0  0
   17.7460   -2.0910    0.0000 O   0  0
   18.8730   -1.7890    0.0000 O   0  0
   18.5710   -0.6620    0.0000 O   0  0
   19.5880   -1.3770    0.0000 P   0  0
   19.1750   -0.6620    0.0000 O   0  0
   20.3020   -0.9640    0.0000 O   0  0
   20.0000   -2.0910    0.0000 O   0  0
   21.8170   -0.1440    0.0000 C   0  0  2  0  0  0
   22.6240    0.0280    0.0000 C   0  0
   23.0370   -0.6870    0.0000 C   0  0  1  0  0  0
   22.4850   -1.3000    0.0000 O   0  0
   21.7310   -0.9640    0.0000 C   0  0  2  0  0  0
   22.9600    0.7820    0.0000 O   0  0
   21.2040    0.4080    0.0000 O   0  0
   21.0170   -1.3770    0.0000 C   0  0
   25.0130   -1.6130    0.0000 N   0  0
   24.1930   -1.5260    0.0000 C   0  0
   25.4980   -0.9450    0.0000 C   0  0
   23.8570   -0.7730    0.0000 N   0  0
   25.1630   -0.1920    0.0000 C   0  0
   24.3420   -0.1050    0.0000 C   0  0
   26.3190   -1.0320    0.0000 N   0  0
   23.7080   -2.1940    0.0000 O   0  0
    3.1550   -0.9640    0.0000 C   0  0
    3.8690   -1.3770    0.0000 C   0  0
    4.5840   -0.9640    0.0000 C   0  0
    5.2980   -1.3770    0.0000 C   0  0
    6.0130   -0.9640    0.0000 C   0  0
    6.7270   -1.3770    0.0000 C   0  0
    7.4420   -0.9640    0.0000 C   0  0
    8.1560   -1.3770    0.0000 C   0  0
    8.8710   -0.9640    0.0000 C   0  0
    9.5850   -1.3770    0.0000 C   0  0
   10.3000   -0.9640    0.0000 C   0  0
   11.0140   -1.3770    0.0000 C   0  0
   11.7290   -0.9640    0.0000 C   0  0
   12.4430   -1.3770    0.0000 C   0  0
   13.1580   -0.9640    0.0000 C   0  0
   13.8720   -1.3770    0.0000 C   0  0
   13.8720   -2.2020    0.0000 O   0  0
   16.7300    3.5730    0.0000 C   0  0
   16.7300    2.7480    0.0000 C   0  0
   16.0150    2.3360    0.0000 C   0  0
   15.3010    2.7480    0.0000 C   0  0
   14.5860    2.3360    0.0000 C   0  0
   13.8720    2.7480    0.0000 C   0  0
   13.8720    3.5730    0.0000 C   0  0
   14.5860    3.9860    0.0000 C   0  0
   14.5860    4.8110    0.0000 C   0  0
   15.3010    5.2230    0.0000 C   0  0
   16.0150    4.8110    0.0000 C   0  0
   16.7300    5.2230    0.0000 C   0  0
   17.4440    4.8110    0.0000 C   0  0
   17.4440    3.9860    0.0000 C   0  0
   18.1590    3.5730    0.0000 C   0  0
   18.1590    2.7480    0.0000 C   0  0
   17.4440    2.3360    0.0000 C   0  0
   17.4440    1.5110    0.0000 C   0  0
   16.7300    1.0980    0.0000 C   0  0
   16.7300    0.2730    0.0000 C   0  0
   17.4440   -0.1390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(16:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB06973

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13660

> <Molecular_Formula>
C48H81N3O15P2

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.514296

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   17.8030    2.7920    0.0000 C   0  0
   17.8030    3.6170    0.0000 C   0  0  1  0  0  0
   17.0880    4.0290    0.0000 C   0  0
   18.5170    2.3790    0.0000 O   0  0
   16.3740    3.6170    0.0000 O   0  0
   18.5170    4.0290    0.0000 O   0  0
   18.5170    1.5540    0.0000 P   0  0
   17.6920    1.5540    0.0000 O   0  0
   18.5170    0.7290    0.0000 O   0  0
   19.3420    1.5540    0.0000 O   0  0
   19.2320    0.3170    0.0000 P   0  0
   18.8190   -0.3980    0.0000 O   0  0
   19.9460   -0.0960    0.0000 O   0  0
   19.6440    1.0310    0.0000 O   0  0
   20.7470   -2.1540    0.0000 C   0  0  2  0  0  0
   21.5540   -2.3250    0.0000 C   0  0
   21.9660   -1.6110    0.0000 C   0  0  1  0  0  0
   21.4140   -0.9980    0.0000 O   0  0
   20.6610   -1.3330    0.0000 C   0  0  2  0  0  0
   21.8890   -3.0790    0.0000 O   0  0
   20.1340   -2.7060    0.0000 O   0  0
   19.9460   -0.9210    0.0000 C   0  0
   24.0920   -2.1060    0.0000 N   0  0
   23.2720   -2.1920    0.0000 C   0  0
   24.4280   -1.3520    0.0000 C   0  0
   22.7870   -1.5250    0.0000 N   0  0
   23.9430   -0.6850    0.0000 C   0  0
   23.1220   -0.7710    0.0000 C   0  0
   25.2480   -1.2660    0.0000 N   0  0
   22.9360   -2.9460    0.0000 O   0  0
    4.9420    3.6170    0.0000 C   0  0
    5.6570    4.0290    0.0000 C   0  0
    6.3710    3.6170    0.0000 C   0  0
    7.0860    4.0290    0.0000 C   0  0
    7.8000    3.6170    0.0000 C   0  0
    8.5150    4.0290    0.0000 C   0  0
    9.2290    3.6170    0.0000 C   0  0
    9.9440    4.0290    0.0000 C   0  0
   10.6580    3.6170    0.0000 C   0  0
   11.3730    4.0290    0.0000 C   0  0
   12.0870    3.6170    0.0000 C   0  0
   12.8020    4.0290    0.0000 C   0  0
   13.5160    3.6170    0.0000 C   0  0
   14.2300    4.0290    0.0000 C   0  0
   14.9450    3.6170    0.0000 C   0  0
   15.6590    4.0290    0.0000 C   0  0
   15.6590    4.8540    0.0000 O   0  0
   28.5200    6.5040    0.0000 C   0  0
   27.8050    6.0920    0.0000 C   0  0
   27.0910    6.5040    0.0000 C   0  0
   26.3760    6.0920    0.0000 C   0  0
   26.3760    5.2670    0.0000 C   0  0
   25.6620    4.8540    0.0000 C   0  0
   25.6620    4.0290    0.0000 C   0  0
   26.3760    3.6170    0.0000 C   0  0
   26.3760    2.7920    0.0000 C   0  0
   25.6620    2.3790    0.0000 C   0  0
   24.9480    2.7920    0.0000 C   0  0
   24.9480    3.6170    0.0000 C   0  0
   24.2330    4.0290    0.0000 C   0  0
   23.5190    3.6170    0.0000 C   0  0
   22.8040    4.0290    0.0000 C   0  0
   22.0900    3.6170    0.0000 C   0  0
   21.3750    4.0290    0.0000 C   0  0
   20.6610    3.6170    0.0000 C   0  0
   19.9460    4.0290    0.0000 C   0  0
   19.2320    3.6170    0.0000 C   0  0
   19.2320    2.7920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  1
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(16:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB06974

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13661

> <Molecular_Formula>
C48H81N3O15P2

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.514296

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   15.2160   -0.5650    0.0000 C   0  0
   15.2160   -1.3900    0.0000 C   0  0  1  0  0  0
   14.5020   -1.8030    0.0000 C   0  0
   15.9310   -0.1530    0.0000 O   0  0
   13.7870   -1.3900    0.0000 O   0  0
   15.9310   -1.8030    0.0000 O   0  0
   15.9310    0.6720    0.0000 P   0  0
   15.1060    0.6720    0.0000 O   0  0
   15.9310    1.4970    0.0000 O   0  0
   16.7560    0.6720    0.0000 O   0  0
   16.6450    1.9100    0.0000 P   0  0
   17.0580    1.1950    0.0000 O   0  0
   17.3600    2.3220    0.0000 O   0  0
   16.2330    2.6240    0.0000 O   0  0
   18.1600    4.3800    0.0000 C   0  0  2  0  0  0
   18.9670    4.5520    0.0000 C   0  0
   19.3800    3.8370    0.0000 C   0  0  1  0  0  0
   18.8280    3.2240    0.0000 O   0  0
   18.0740    3.5600    0.0000 C   0  0  2  0  0  0
   19.3030    5.3050    0.0000 O   0  0
   17.5470    4.9320    0.0000 O   0  0
   17.3600    3.1470    0.0000 C   0  0
   21.3560    2.9110    0.0000 N   0  0
   20.5360    2.9970    0.0000 C   0  0
   21.8410    3.5780    0.0000 C   0  0
   20.2000    3.7510    0.0000 N   0  0
   21.5060    4.3320    0.0000 C   0  0
   20.6850    4.4180    0.0000 C   0  0
   22.6620    3.4920    0.0000 N   0  0
   20.0510    2.3300    0.0000 O   0  0
    2.3560   -1.3900    0.0000 C   0  0
    3.0700   -1.8030    0.0000 C   0  0
    3.7850   -1.3900    0.0000 C   0  0
    4.4990   -1.8030    0.0000 C   0  0
    5.2140   -1.3900    0.0000 C   0  0
    5.9280   -1.8030    0.0000 C   0  0
    6.6430   -1.3900    0.0000 C   0  0
    7.3570   -1.8030    0.0000 C   0  0
    8.0720   -1.3900    0.0000 C   0  0
    8.7860   -1.8030    0.0000 C   0  0
    9.5010   -1.3900    0.0000 C   0  0
   10.2150   -1.8030    0.0000 C   0  0
   10.9300   -1.3900    0.0000 C   0  0
   11.6440   -1.8030    0.0000 C   0  0
   12.3580   -1.3900    0.0000 C   0  0
   13.0730   -1.8030    0.0000 C   0  0
   13.0730   -2.6280    0.0000 O   0  0
   20.9320   -0.5650    0.0000 C   0  0
   21.6470   -0.1530    0.0000 C   0  0
   21.6470    0.6720    0.0000 C   0  0
   22.3610    1.0850    0.0000 C   0  0
   22.3610    1.9100    0.0000 C   0  0
   23.0760    2.3220    0.0000 C   0  0
   23.7900    1.9100    0.0000 C   0  0
   23.7900    1.0850    0.0000 C   0  0
   24.5040    0.6720    0.0000 C   0  0
   24.5040   -0.1530    0.0000 C   0  0
   23.7900   -0.5650    0.0000 C   0  0
   23.7900   -1.3900    0.0000 C   0  0
   23.0760   -1.8030    0.0000 C   0  0
   22.3610   -1.3900    0.0000 C   0  0
   21.6470   -1.8030    0.0000 C   0  0
   20.9320   -1.3900    0.0000 C   0  0
   20.2180   -1.8030    0.0000 C   0  0
   19.5030   -1.3900    0.0000 C   0  0
   18.7890   -1.8030    0.0000 C   0  0
   18.0740   -1.3900    0.0000 C   0  0
   17.3600   -1.8030    0.0000 C   0  0
   16.6450   -1.3900    0.0000 C   0  0
   16.6450   -0.5650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(16:0/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB06975

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13662

> <Molecular_Formula>
C50H87N3O15P2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.561246

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   17.2230   -1.7630    0.0000 C   0  0
   16.5090   -1.3510    0.0000 C   0  0  1  0  0  0
   15.7940   -1.7630    0.0000 C   0  0
   17.9380   -1.3510    0.0000 O   0  0
   15.0800   -1.3510    0.0000 O   0  0
   16.5090   -0.5260    0.0000 O   0  0
   18.6520   -1.7630    0.0000 P   0  0
   19.0650   -1.0490    0.0000 O   0  0
   19.3670   -2.1760    0.0000 O   0  0
   18.2400   -2.4780    0.0000 O   0  0
   20.0810   -1.7630    0.0000 P   0  0
   19.6680   -1.0490    0.0000 O   0  0
   20.7960   -1.3510    0.0000 O   0  0
   20.4940   -2.4780    0.0000 O   0  0
   22.3110   -0.5300    0.0000 C   0  0  2  0  0  0
   23.1180   -0.3590    0.0000 C   0  0
   23.5300   -1.0730    0.0000 C   0  0  1  0  0  0
   22.9780   -1.6860    0.0000 O   0  0
   22.2240   -1.3510    0.0000 C   0  0  2  0  0  0
   23.4530    0.3950    0.0000 O   0  0
   21.6980    0.0220    0.0000 O   0  0
   21.5100   -1.7630    0.0000 C   0  0
   25.5070   -1.9990    0.0000 N   0  0
   24.6860   -1.9130    0.0000 C   0  0
   25.9920   -1.3320    0.0000 C   0  0
   24.3510   -1.1590    0.0000 N   0  0
   25.6560   -0.5780    0.0000 C   0  0
   24.8360   -0.4920    0.0000 C   0  0
   26.8120   -1.4180    0.0000 N   0  0
   24.2010   -2.5800    0.0000 O   0  0
    3.6480   -1.3510    0.0000 C   0  0
    4.3630   -1.7630    0.0000 C   0  0
    5.0770   -1.3510    0.0000 C   0  0
    5.7920   -1.7630    0.0000 C   0  0
    6.5060   -1.3510    0.0000 C   0  0
    7.2200   -1.7630    0.0000 C   0  0
    7.9350   -1.3510    0.0000 C   0  0
    8.6500   -1.7630    0.0000 C   0  0
    9.3640   -1.3510    0.0000 C   0  0
   10.0780   -1.7630    0.0000 C   0  0
   10.7930   -1.3510    0.0000 C   0  0
   11.5070   -1.7630    0.0000 C   0  0
   12.2220   -1.3510    0.0000 C   0  0
   12.9360   -1.7630    0.0000 C   0  0
   13.6510   -1.3510    0.0000 C   0  0
   14.3650   -1.7630    0.0000 C   0  0
   14.3650   -2.5880    0.0000 O   0  0
   17.9380    6.8990    0.0000 C   0  0
   17.9380    6.0740    0.0000 C   0  0
   18.6520    5.6620    0.0000 C   0  0
   18.6520    4.8370    0.0000 C   0  0
   17.9380    4.4240    0.0000 C   0  0
   17.9380    3.5990    0.0000 C   0  0
   17.2230    3.1870    0.0000 C   0  0
   16.5090    3.5990    0.0000 C   0  0
   15.7940    3.1870    0.0000 C   0  0
   15.0800    3.5990    0.0000 C   0  0
   15.0800    4.4240    0.0000 C   0  0
   14.3650    4.8370    0.0000 C   0  0
   13.6510    4.4240    0.0000 C   0  0
   13.6510    3.5990    0.0000 C   0  0
   12.9360    3.1870    0.0000 C   0  0
   12.9360    2.3620    0.0000 C   0  0
   13.6510    1.9490    0.0000 C   0  0
   14.3650    2.3620    0.0000 C   0  0
   15.0800    1.9490    0.0000 C   0  0
   15.0800    1.1240    0.0000 C   0  0
   15.7940    0.7120    0.0000 C   0  0
   15.7940   -0.1130    0.0000 C   0  0
   15.0800   -0.5260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB06976

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13663

> <Molecular_Formula>
C50H81N3O15P2

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1025.514296

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   16.1230    0.0290    0.0000 C   0  0
   16.1230   -0.7960    0.0000 C   0  0  1  0  0  0
   15.4090   -1.2080    0.0000 C   0  0
   16.8380    0.4420    0.0000 O   0  0
   14.6940   -0.7960    0.0000 O   0  0
   16.8380   -1.2080    0.0000 O   0  0
   16.8380    1.2670    0.0000 P   0  0
   16.0130    1.2670    0.0000 O   0  0
   16.8380    2.0920    0.0000 O   0  0
   17.6630    1.2670    0.0000 O   0  0
   17.5520    2.5040    0.0000 P   0  0
   17.9650    1.7900    0.0000 O   0  0
   18.2670    2.9170    0.0000 O   0  0
   17.1400    3.2190    0.0000 O   0  0
   19.0670    4.9750    0.0000 C   0  0  2  0  0  0
   19.8740    5.1460    0.0000 C   0  0
   20.2870    4.4320    0.0000 C   0  0  1  0  0  0
   19.7350    3.8180    0.0000 O   0  0
   18.9810    4.1540    0.0000 C   0  0  2  0  0  0
   20.2100    5.9000    0.0000 O   0  0
   18.4540    5.5270    0.0000 O   0  0
   18.2670    3.7420    0.0000 C   0  0
   22.2630    3.5060    0.0000 N   0  0
   21.4430    3.5920    0.0000 C   0  0
   22.7480    4.1730    0.0000 C   0  0
   21.1070    4.3450    0.0000 N   0  0
   22.4130    4.9270    0.0000 C   0  0
   21.5920    5.0130    0.0000 C   0  0
   23.5690    4.0870    0.0000 N   0  0
   20.9580    2.9240    0.0000 O   0  0
    1.8340   -0.7960    0.0000 C   0  0
    2.5480   -1.2080    0.0000 C   0  0
    3.2630   -0.7960    0.0000 C   0  0
    3.9770   -1.2080    0.0000 C   0  0
    4.6920   -0.7960    0.0000 C   0  0
    5.4060   -1.2080    0.0000 C   0  0
    6.1210   -0.7960    0.0000 C   0  0
    6.8350   -1.2080    0.0000 C   0  0
    7.5500   -0.7960    0.0000 C   0  0
    8.2640   -1.2080    0.0000 C   0  0
    8.9790   -0.7960    0.0000 C   0  0
    9.6930   -1.2080    0.0000 C   0  0
   10.4080   -0.7960    0.0000 C   0  0
   11.1220   -1.2080    0.0000 C   0  0
   11.8360   -0.7960    0.0000 C   0  0
   12.5510   -1.2080    0.0000 C   0  0
   13.2650   -0.7960    0.0000 C   0  0
   13.9800   -1.2080    0.0000 C   0  0
   13.9800   -2.0330    0.0000 O   0  0
   28.2690   -1.2080    0.0000 C   0  0
   27.5550   -0.7960    0.0000 C   0  0
   26.8400   -1.2080    0.0000 C   0  0
   26.1260   -0.7960    0.0000 C   0  0
   25.4110   -1.2080    0.0000 C   0  0
   24.6970   -0.7960    0.0000 C   0  0
   23.9820   -1.2080    0.0000 C   0  0
   23.2680   -0.7960    0.0000 C   0  0
   22.5540   -1.2080    0.0000 C   0  0
   21.8390   -0.7960    0.0000 C   0  0
   21.1250   -1.2080    0.0000 C   0  0
   20.4100   -0.7960    0.0000 C   0  0
   19.6960   -1.2080    0.0000 C   0  0
   18.9810   -0.7960    0.0000 C   0  0
   18.2670   -1.2080    0.0000 C   0  0
   17.5520   -0.7960    0.0000 C   0  0
   17.5520    0.0290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(18:0/16:0)

> <Source_Id>
HMDB06977

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13664

> <Molecular_Formula>
C46H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
981.545596

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   15.4550    0.1940    0.0000 C   0  0
   15.4550   -0.6300    0.0000 C   0  0  1  0  0  0
   14.7400   -1.0430    0.0000 C   0  0
   16.1690    0.6070    0.0000 O   0  0
   14.0260   -0.6300    0.0000 O   0  0
   16.1690   -1.0430    0.0000 O   0  0
   16.1690    1.4320    0.0000 P   0  0
   15.3440    1.4320    0.0000 O   0  0
   16.1690    2.2570    0.0000 O   0  0
   16.9940    1.4320    0.0000 O   0  0
   16.8840    2.6700    0.0000 P   0  0
   17.2960    1.9550    0.0000 O   0  0
   17.5980    3.0820    0.0000 O   0  0
   16.4710    3.3840    0.0000 O   0  0
   18.3990    5.1400    0.0000 C   0  0  2  0  0  0
   19.2060    5.3120    0.0000 C   0  0
   19.6190    4.5970    0.0000 C   0  0  1  0  0  0
   19.0660    3.9840    0.0000 O   0  0
   18.3130    4.3200    0.0000 C   0  0  2  0  0  0
   19.5420    6.0650    0.0000 O   0  0
   17.7860    5.6920    0.0000 O   0  0
   17.5980    3.9070    0.0000 C   0  0
   21.5950    3.6710    0.0000 N   0  0
   20.7750    3.7570    0.0000 C   0  0
   22.0800    4.3380    0.0000 C   0  0
   20.4390    4.5110    0.0000 N   0  0
   21.7440    5.0920    0.0000 C   0  0
   20.9240    5.1780    0.0000 C   0  0
   22.9000    4.2520    0.0000 N   0  0
   20.2900    3.0900    0.0000 O   0  0
    1.1660   -0.6300    0.0000 C   0  0
    1.8800   -1.0430    0.0000 C   0  0
    2.5940   -0.6300    0.0000 C   0  0
    3.3090   -1.0430    0.0000 C   0  0
    4.0230   -0.6300    0.0000 C   0  0
    4.7380   -1.0430    0.0000 C   0  0
    5.4520   -0.6300    0.0000 C   0  0
    6.1670   -1.0430    0.0000 C   0  0
    6.8810   -0.6300    0.0000 C   0  0
    7.5960   -1.0430    0.0000 C   0  0
    8.3100   -0.6300    0.0000 C   0  0
    9.0250   -1.0430    0.0000 C   0  0
    9.7390   -0.6300    0.0000 C   0  0
   10.4540   -1.0430    0.0000 C   0  0
   11.1680   -0.6300    0.0000 C   0  0
   11.8830   -1.0430    0.0000 C   0  0
   12.5970   -0.6300    0.0000 C   0  0
   13.3120   -1.0430    0.0000 C   0  0
   13.3120   -1.8680    0.0000 O   0  0
   29.0300   -1.0430    0.0000 C   0  0
   28.3150   -0.6300    0.0000 C   0  0
   27.6010   -1.0430    0.0000 C   0  0
   26.8860   -0.6300    0.0000 C   0  0
   26.1720   -1.0430    0.0000 C   0  0
   25.4580   -0.6300    0.0000 C   0  0
   24.7430   -1.0430    0.0000 C   0  0
   24.0290   -0.6300    0.0000 C   0  0
   23.3140   -1.0430    0.0000 C   0  0
   22.6000   -0.6300    0.0000 C   0  0
   21.8850   -1.0430    0.0000 C   0  0
   21.1710   -0.6300    0.0000 C   0  0
   20.4560   -1.0430    0.0000 C   0  0
   19.7420   -0.6300    0.0000 C   0  0
   19.0270   -1.0430    0.0000 C   0  0
   18.3130   -0.6300    0.0000 C   0  0
   17.5980   -1.0430    0.0000 C   0  0
   16.8840   -0.6300    0.0000 C   0  0
   16.8840    0.1940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:0/18:0)

> <Source_Id>
HMDB06978

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13665

> <Molecular_Formula>
C48H89N3O15P2

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.576896

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   39.5580  -12.5030    0.0000 C   0  0
   39.5580  -11.6780    0.0000 C   0  0  1  0  0  0
   38.8440  -11.2660    0.0000 C   0  0
   38.8440  -12.9160    0.0000 O   0  0
   38.1290  -11.6780    0.0000 O   0  0
   40.2730  -11.2660    0.0000 O   0  0
   38.8440  -13.7410    0.0000 P   0  0
   39.6690  -13.7410    0.0000 O   0  0
   38.8440  -14.5660    0.0000 O   0  0
   38.0190  -13.7410    0.0000 O   0  0
   38.1290  -14.9780    0.0000 P   0  0
   37.7170  -14.2640    0.0000 O   0  0
   37.4150  -15.3910    0.0000 O   0  0
   38.5420  -15.6930    0.0000 O   0  0
   36.6140  -17.4490    0.0000 C   0  0  2  0  0  0
   35.8070  -17.6200    0.0000 C   0  0
   35.3940  -16.9060    0.0000 C   0  0  1  0  0  0
   35.9470  -16.2930    0.0000 O   0  0
   36.7000  -16.6280    0.0000 C   0  0  2  0  0  0
   35.4720  -18.3740    0.0000 O   0  0
   37.2270  -18.0010    0.0000 O   0  0
   37.4150  -16.2160    0.0000 C   0  0
   33.4180  -15.9800    0.0000 N   0  0
   34.2380  -16.0660    0.0000 C   0  0
   32.9330  -16.6470    0.0000 C   0  0
   34.5740  -16.8200    0.0000 N   0  0
   33.2690  -17.4010    0.0000 C   0  0
   34.0890  -17.4870    0.0000 C   0  0
   32.1130  -16.5610    0.0000 N   0  0
   34.7230  -15.3980    0.0000 O   0  0
   25.2690  -11.6780    0.0000 C   0  0
   25.9830  -11.2660    0.0000 C   0  0
   26.6980  -11.6780    0.0000 C   0  0
   27.4120  -11.2660    0.0000 C   0  0
   28.1270  -11.6780    0.0000 C   0  0
   28.8410  -11.2660    0.0000 C   0  0
   29.5560  -11.6780    0.0000 C   0  0
   30.2700  -11.2660    0.0000 C   0  0
   30.9840  -11.6780    0.0000 C   0  0
   31.6990  -11.2660    0.0000 C   0  0
   32.4130  -11.6780    0.0000 C   0  0
   33.1280  -11.2660    0.0000 C   0  0
   33.8420  -11.6780    0.0000 C   0  0
   34.5570  -11.2660    0.0000 C   0  0
   35.2710  -11.6780    0.0000 C   0  0
   35.9860  -11.2660    0.0000 C   0  0
   36.7000  -11.6780    0.0000 C   0  0
   37.4150  -11.2660    0.0000 C   0  0
   37.4150  -10.4410    0.0000 O   0  0
   46.7030   -7.5530    0.0000 C   0  0
   47.4170   -7.9660    0.0000 C   0  0
   47.4170   -8.7910    0.0000 C   0  0
   48.1320   -9.2030    0.0000 C   0  0
   48.1320  -10.0280    0.0000 C   0  0
   48.8460  -10.4410    0.0000 C   0  0
   48.8460  -11.2660    0.0000 C   0  0
   48.1320  -11.6780    0.0000 C   0  0
   47.4170  -11.2660    0.0000 C   0  0
   46.7030  -11.6780    0.0000 C   0  0
   45.9880  -11.2660    0.0000 C   0  0
   45.2740  -11.6780    0.0000 C   0  0
   44.5590  -11.2660    0.0000 C   0  0
   43.8450  -11.6780    0.0000 C   0  0
   43.1300  -11.2660    0.0000 C   0  0
   42.4160  -11.6780    0.0000 C   0  0
   41.7020  -11.2660    0.0000 C   0  0
   40.9870  -11.6780    0.0000 C   0  0
   40.9870  -12.5030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:0/18:1(11Z))

> <Source_Id>
HMDB06979

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13666

> <Molecular_Formula>
C48H87N3O15P2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.561246

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   39.4080  -12.2800    0.0000 C   0  0
   39.4080  -11.4540    0.0000 C   0  0  1  0  0  0
   38.6940  -11.0420    0.0000 C   0  0
   38.6940  -12.6920    0.0000 O   0  0
   37.9790  -11.4540    0.0000 O   0  0
   40.1230  -11.0420    0.0000 O   0  0
   38.6940  -13.5170    0.0000 P   0  0
   39.5190  -13.5170    0.0000 O   0  0
   38.6940  -14.3420    0.0000 O   0  0
   37.8690  -13.5170    0.0000 O   0  0
   37.9790  -14.7540    0.0000 P   0  0
   37.5670  -14.0400    0.0000 O   0  0
   37.2650  -15.1670    0.0000 O   0  0
   38.3920  -15.4690    0.0000 O   0  0
   36.4640  -17.2250    0.0000 C   0  0  2  0  0  0
   35.6570  -17.3960    0.0000 C   0  0
   35.2450  -16.6820    0.0000 C   0  0  1  0  0  0
   35.7970  -16.0690    0.0000 O   0  0
   36.5500  -16.4040    0.0000 C   0  0  2  0  0  0
   35.3220  -18.1500    0.0000 O   0  0
   37.0770  -17.7770    0.0000 O   0  0
   37.2650  -15.9920    0.0000 C   0  0
   33.2680  -15.7560    0.0000 N   0  0
   34.0890  -15.8420    0.0000 C   0  0
   32.7830  -16.4230    0.0000 C   0  0
   34.4240  -16.5960    0.0000 N   0  0
   33.1190  -17.1770    0.0000 C   0  0
   33.9390  -17.2630    0.0000 C   0  0
   31.9630  -16.3370    0.0000 N   0  0
   34.5740  -15.1750    0.0000 O   0  0
   25.1190  -11.4540    0.0000 C   0  0
   25.8330  -11.0420    0.0000 C   0  0
   26.5480  -11.4540    0.0000 C   0  0
   27.2620  -11.0420    0.0000 C   0  0
   27.9770  -11.4540    0.0000 C   0  0
   28.6910  -11.0420    0.0000 C   0  0
   29.4060  -11.4540    0.0000 C   0  0
   30.1200  -11.0420    0.0000 C   0  0
   30.8350  -11.4540    0.0000 C   0  0
   31.5490  -11.0420    0.0000 C   0  0
   32.2640  -11.4540    0.0000 C   0  0
   32.9780  -11.0420    0.0000 C   0  0
   33.6930  -11.4540    0.0000 C   0  0
   34.4070  -11.0420    0.0000 C   0  0
   35.1220  -11.4540    0.0000 C   0  0
   35.8360  -11.0420    0.0000 C   0  0
   36.5500  -11.4540    0.0000 C   0  0
   37.2650  -11.0420    0.0000 C   0  0
   37.2650  -10.2170    0.0000 O   0  0
   44.4100   -6.0920    0.0000 C   0  0
   45.1240   -6.5040    0.0000 C   0  0
   45.1240   -7.3300    0.0000 C   0  0
   45.8390   -7.7420    0.0000 C   0  0
   45.8390   -8.5670    0.0000 C   0  0
   46.5530   -8.9800    0.0000 C   0  0
   46.5530   -9.8040    0.0000 C   0  0
   47.2680  -10.2170    0.0000 C   0  0
   47.2680  -11.0420    0.0000 C   0  0
   46.5530  -11.4540    0.0000 C   0  0
   45.8390  -11.0420    0.0000 C   0  0
   45.1240  -11.4540    0.0000 C   0  0
   44.4100  -11.0420    0.0000 C   0  0
   43.6950  -11.4540    0.0000 C   0  0
   42.9810  -11.0420    0.0000 C   0  0
   42.2660  -11.4540    0.0000 C   0  0
   41.5520  -11.0420    0.0000 C   0  0
   40.8370  -11.4540    0.0000 C   0  0
   40.8370  -12.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:0/18:1(9Z))

> <Source_Id>
HMDB06980

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13667

> <Molecular_Formula>
C48H87N3O15P2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.561246

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   39.4400  -12.4120    0.0000 C   0  0
   39.4400  -11.5860    0.0000 C   0  0  1  0  0  0
   38.7260  -11.1740    0.0000 C   0  0
   38.7260  -12.8240    0.0000 O   0  0
   38.0110  -11.5860    0.0000 O   0  0
   40.1550  -11.1740    0.0000 O   0  0
   38.7260  -13.6490    0.0000 P   0  0
   39.5510  -13.6490    0.0000 O   0  0
   38.7260  -14.4740    0.0000 O   0  0
   37.9010  -13.6490    0.0000 O   0  0
   38.0110  -14.8860    0.0000 P   0  0
   37.5990  -14.1720    0.0000 O   0  0
   37.2970  -15.2990    0.0000 O   0  0
   38.4240  -15.6010    0.0000 O   0  0
   36.4960  -17.3570    0.0000 C   0  0  2  0  0  0
   35.6890  -17.5280    0.0000 C   0  0
   35.2770  -16.8140    0.0000 C   0  0  1  0  0  0
   35.8290  -16.2010    0.0000 O   0  0
   36.5820  -16.5360    0.0000 C   0  0  2  0  0  0
   35.3540  -18.2820    0.0000 O   0  0
   37.1090  -17.9090    0.0000 O   0  0
   37.2970  -16.1240    0.0000 C   0  0
   33.3000  -15.8880    0.0000 N   0  0
   34.1210  -15.9740    0.0000 C   0  0
   32.8150  -16.5550    0.0000 C   0  0
   34.4560  -16.7280    0.0000 N   0  0
   33.1510  -17.3090    0.0000 C   0  0
   33.9710  -17.3950    0.0000 C   0  0
   31.9950  -16.4690    0.0000 N   0  0
   34.6060  -15.3070    0.0000 O   0  0
   25.1510  -11.5860    0.0000 C   0  0
   25.8650  -11.1740    0.0000 C   0  0
   26.5800  -11.5860    0.0000 C   0  0
   27.2940  -11.1740    0.0000 C   0  0
   28.0090  -11.5860    0.0000 C   0  0
   28.7230  -11.1740    0.0000 C   0  0
   29.4380  -11.5860    0.0000 C   0  0
   30.1520  -11.1740    0.0000 C   0  0
   30.8670  -11.5860    0.0000 C   0  0
   31.5810  -11.1740    0.0000 C   0  0
   32.2960  -11.5860    0.0000 C   0  0
   33.0100  -11.1740    0.0000 C   0  0
   33.7240  -11.5860    0.0000 C   0  0
   34.4390  -11.1740    0.0000 C   0  0
   35.1540  -11.5860    0.0000 C   0  0
   35.8680  -11.1740    0.0000 C   0  0
   36.5820  -11.5860    0.0000 C   0  0
   37.2970  -11.1740    0.0000 C   0  0
   37.2970  -10.3490    0.0000 O   0  0
   44.4420   -8.6990    0.0000 C   0  0
   45.1560   -9.1120    0.0000 C   0  0
   45.8700   -8.6990    0.0000 C   0  0
   46.5850   -9.1120    0.0000 C   0  0
   47.3000   -8.6990    0.0000 C   0  0
   48.0140   -9.1120    0.0000 C   0  0
   48.0140   -9.9360    0.0000 C   0  0
   47.3000  -10.3490    0.0000 C   0  0
   47.3000  -11.1740    0.0000 C   0  0
   46.5850  -11.5860    0.0000 C   0  0
   45.8700  -11.1740    0.0000 C   0  0
   45.1560  -11.5860    0.0000 C   0  0
   44.4420  -11.1740    0.0000 C   0  0
   43.7270  -11.5860    0.0000 C   0  0
   43.0130  -11.1740    0.0000 C   0  0
   42.2980  -11.5860    0.0000 C   0  0
   41.5840  -11.1740    0.0000 C   0  0
   40.8690  -11.5860    0.0000 C   0  0
   40.8690  -12.4120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:0/18:2(9Z,12Z))

> <Source_Id>
HMDB06981

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13668

> <Molecular_Formula>
C48H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.545596

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   16.8700   -0.9050    0.0000 C   0  0
   16.1550   -0.4930    0.0000 C   0  0  1  0  0  0
   15.4410   -0.9050    0.0000 C   0  0
   17.5840   -0.4930    0.0000 O   0  0
   14.7260   -0.4930    0.0000 O   0  0
   16.1550    0.3320    0.0000 O   0  0
   18.2980   -0.9050    0.0000 P   0  0
   17.8860   -1.6200    0.0000 O   0  0
   19.0130   -1.3180    0.0000 O   0  0
   18.7110   -0.1910    0.0000 O   0  0
   19.7280   -0.9050    0.0000 P   0  0
   19.3150   -0.1910    0.0000 O   0  0
   20.4420   -0.4930    0.0000 O   0  0
   20.1400   -1.6200    0.0000 O   0  0
   21.9570    0.3280    0.0000 C   0  0  2  0  0  0
   22.7640    0.4990    0.0000 C   0  0
   23.1770   -0.2150    0.0000 C   0  0  1  0  0  0
   22.6250   -0.8280    0.0000 O   0  0
   21.8710   -0.4930    0.0000 C   0  0  2  0  0  0
   23.1000    1.2530    0.0000 O   0  0
   21.3440    0.8800    0.0000 O   0  0
   21.1560   -0.9050    0.0000 C   0  0
   25.1530   -1.1420    0.0000 N   0  0
   24.3330   -1.0550    0.0000 C   0  0
   25.6380   -0.4740    0.0000 C   0  0
   23.9970   -0.3020    0.0000 N   0  0
   25.3020    0.2800    0.0000 C   0  0
   24.4820    0.3660    0.0000 C   0  0
   26.4580   -0.5600    0.0000 N   0  0
   23.8480   -1.7230    0.0000 O   0  0
    1.8660   -0.4930    0.0000 C   0  0
    2.5800   -0.9050    0.0000 C   0  0
    3.2950   -0.4930    0.0000 C   0  0
    4.0090   -0.9050    0.0000 C   0  0
    4.7240   -0.4930    0.0000 C   0  0
    5.4380   -0.9050    0.0000 C   0  0
    6.1520   -0.4930    0.0000 C   0  0
    6.8670   -0.9050    0.0000 C   0  0
    7.5820   -0.4930    0.0000 C   0  0
    8.2960   -0.9050    0.0000 C   0  0
    9.0100   -0.4930    0.0000 C   0  0
    9.7250   -0.9050    0.0000 C   0  0
   10.4390   -0.4930    0.0000 C   0  0
   11.1540   -0.9050    0.0000 C   0  0
   11.8680   -0.4930    0.0000 C   0  0
   12.5830   -0.9050    0.0000 C   0  0
   13.2970   -0.4930    0.0000 C   0  0
   14.0120   -0.9050    0.0000 C   0  0
   14.0120   -1.7300    0.0000 O   0  0
   16.8700    4.0450    0.0000 C   0  0
   16.8700    3.2200    0.0000 C   0  0
   16.1550    2.8070    0.0000 C   0  0
   15.4410    3.2200    0.0000 C   0  0
   14.7260    2.8070    0.0000 C   0  0
   14.0120    3.2200    0.0000 C   0  0
   14.0120    4.0450    0.0000 C   0  0
   14.7260    4.4570    0.0000 C   0  0
   14.7260    5.2820    0.0000 C   0  0
   15.4410    5.6950    0.0000 C   0  0
   16.1550    5.2820    0.0000 C   0  0
   16.8700    5.6950    0.0000 C   0  0
   17.5840    5.2820    0.0000 C   0  0
   17.5840    4.4570    0.0000 C   0  0
   18.2980    4.0450    0.0000 C   0  0
   18.2980    3.2200    0.0000 C   0  0
   17.5840    2.8070    0.0000 C   0  0
   17.5840    1.9820    0.0000 C   0  0
   16.8700    1.5700    0.0000 C   0  0
   16.8700    0.7450    0.0000 C   0  0
   17.5840    0.3320    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(18:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB06982

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13669

> <Molecular_Formula>
C50H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.545596

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   18.0320    3.3610    0.0000 C   0  0
   18.0320    4.1860    0.0000 C   0  0  1  0  0  0
   17.3170    4.5980    0.0000 C   0  0
   18.7460    2.9480    0.0000 O   0  0
   16.6030    4.1860    0.0000 O   0  0
   18.7460    4.5980    0.0000 O   0  0
   18.7460    2.1230    0.0000 P   0  0
   17.9210    2.1230    0.0000 O   0  0
   18.7460    1.2980    0.0000 O   0  0
   19.5710    2.1230    0.0000 O   0  0
   19.4600    0.8860    0.0000 P   0  0
   19.0480    0.1710    0.0000 O   0  0
   20.1750    0.4730    0.0000 O   0  0
   19.8730    1.6000    0.0000 O   0  0
   20.9760   -1.5850    0.0000 C   0  0  2  0  0  0
   21.7830   -1.7560    0.0000 C   0  0
   22.1950   -1.0420    0.0000 C   0  0  1  0  0  0
   21.6430   -0.4290    0.0000 O   0  0
   20.8890   -0.7640    0.0000 C   0  0  2  0  0  0
   22.1180   -2.5100    0.0000 O   0  0
   20.3630   -2.1370    0.0000 O   0  0
   20.1750   -0.3520    0.0000 C   0  0
   24.3210   -1.5370    0.0000 N   0  0
   23.5000   -1.6230    0.0000 C   0  0
   24.6570   -0.7830    0.0000 C   0  0
   23.0160   -0.9560    0.0000 N   0  0
   24.1720   -0.1160    0.0000 C   0  0
   23.3510   -0.2020    0.0000 C   0  0
   25.4770   -0.6970    0.0000 N   0  0
   23.1650   -2.3770    0.0000 O   0  0
    3.7420    4.1860    0.0000 C   0  0
    4.4570    4.5980    0.0000 C   0  0
    5.1710    4.1860    0.0000 C   0  0
    5.8860    4.5980    0.0000 C   0  0
    6.6000    4.1860    0.0000 C   0  0
    7.3140    4.5980    0.0000 C   0  0
    8.0290    4.1860    0.0000 C   0  0
    8.7430    4.5980    0.0000 C   0  0
    9.4580    4.1860    0.0000 C   0  0
   10.1720    4.5980    0.0000 C   0  0
   10.8870    4.1860    0.0000 C   0  0
   11.6010    4.5980    0.0000 C   0  0
   12.3160    4.1860    0.0000 C   0  0
   13.0300    4.5980    0.0000 C   0  0
   13.7450    4.1860    0.0000 C   0  0
   14.4590    4.5980    0.0000 C   0  0
   15.1740    4.1860    0.0000 C   0  0
   15.8880    4.5980    0.0000 C   0  0
   15.8880    5.4230    0.0000 O   0  0
   28.7490    7.0730    0.0000 C   0  0
   28.0340    6.6610    0.0000 C   0  0
   27.3200    7.0730    0.0000 C   0  0
   26.6050    6.6610    0.0000 C   0  0
   26.6050    5.8360    0.0000 C   0  0
   25.8910    5.4230    0.0000 C   0  0
   25.8910    4.5980    0.0000 C   0  0
   26.6050    4.1860    0.0000 C   0  0
   26.6050    3.3610    0.0000 C   0  0
   25.8910    2.9480    0.0000 C   0  0
   25.1760    3.3610    0.0000 C   0  0
   25.1760    4.1860    0.0000 C   0  0
   24.4620    4.5980    0.0000 C   0  0
   23.7470    4.1860    0.0000 C   0  0
   23.0330    4.5980    0.0000 C   0  0
   22.3180    4.1860    0.0000 C   0  0
   21.6040    4.5980    0.0000 C   0  0
   20.8890    4.1860    0.0000 C   0  0
   20.1750    4.5980    0.0000 C   0  0
   19.4600    4.1860    0.0000 C   0  0
   19.4600    3.3610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  1
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB06983

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13670

> <Molecular_Formula>
C50H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.545596

$$$$

  SciTegic01210910592D

 72 73  0  0  1  0            999 V2000
   15.4000   -0.0880    0.0000 C   0  0
   15.4000   -0.9130    0.0000 C   0  0  1  0  0  0
   14.6860   -1.3260    0.0000 C   0  0
   16.1140    0.3240    0.0000 O   0  0
   13.9710   -0.9130    0.0000 O   0  0
   16.1140   -1.3260    0.0000 O   0  0
   16.1140    1.1490    0.0000 P   0  0
   15.2890    1.1490    0.0000 O   0  0
   16.1140    1.9740    0.0000 O   0  0
   16.9390    1.1490    0.0000 O   0  0
   16.8290    2.3870    0.0000 P   0  0
   17.2410    1.6720    0.0000 O   0  0
   17.5430    2.7990    0.0000 O   0  0
   16.4160    3.1010    0.0000 O   0  0
   18.3440    4.8570    0.0000 C   0  0  2  0  0  0
   19.1510    5.0290    0.0000 C   0  0
   19.5640    4.3140    0.0000 C   0  0  1  0  0  0
   19.0120    3.7010    0.0000 O   0  0
   18.2580    4.0370    0.0000 C   0  0  2  0  0  0
   19.4870    5.7820    0.0000 O   0  0
   17.7310    5.4090    0.0000 O   0  0
   17.5430    3.6240    0.0000 C   0  0
   21.5400    3.3880    0.0000 N   0  0
   20.7200    3.4740    0.0000 C   0  0
   22.0250    4.0560    0.0000 C   0  0
   20.3840    4.2280    0.0000 N   0  0
   21.6890    4.8090    0.0000 C   0  0
   20.8690    4.8950    0.0000 C   0  0
   22.8460    3.9690    0.0000 N   0  0
   20.2350    2.8070    0.0000 O   0  0
    1.1100   -0.9130    0.0000 C   0  0
    1.8250   -1.3260    0.0000 C   0  0
    2.5400   -0.9130    0.0000 C   0  0
    3.2540   -1.3260    0.0000 C   0  0
    3.9680   -0.9130    0.0000 C   0  0
    4.6830   -1.3260    0.0000 C   0  0
    5.3970   -0.9130    0.0000 C   0  0
    6.1120   -1.3260    0.0000 C   0  0
    6.8260   -0.9130    0.0000 C   0  0
    7.5410   -1.3260    0.0000 C   0  0
    8.2550   -0.9130    0.0000 C   0  0
    8.9700   -1.3260    0.0000 C   0  0
    9.6840   -0.9130    0.0000 C   0  0
   10.3990   -1.3260    0.0000 C   0  0
   11.1130   -0.9130    0.0000 C   0  0
   11.8280   -1.3260    0.0000 C   0  0
   12.5420   -0.9130    0.0000 C   0  0
   13.2560   -1.3260    0.0000 C   0  0
   13.2560   -2.1510    0.0000 O   0  0
   21.1160   -0.0880    0.0000 C   0  0
   21.8300    0.3240    0.0000 C   0  0
   21.8300    1.1490    0.0000 C   0  0
   22.5450    1.5620    0.0000 C   0  0
   22.5450    2.3870    0.0000 C   0  0
   23.2590    2.7990    0.0000 C   0  0
   23.9740    2.3870    0.0000 C   0  0
   23.9740    1.5620    0.0000 C   0  0
   24.6880    1.1490    0.0000 C   0  0
   24.6880    0.3240    0.0000 C   0  0
   23.9740   -0.0880    0.0000 C   0  0
   23.9740   -0.9130    0.0000 C   0  0
   23.2590   -1.3260    0.0000 C   0  0
   22.5450   -0.9130    0.0000 C   0  0
   21.8300   -1.3260    0.0000 C   0  0
   21.1160   -0.9130    0.0000 C   0  0
   20.4010   -1.3260    0.0000 C   0  0
   19.6870   -0.9130    0.0000 C   0  0
   18.9720   -1.3260    0.0000 C   0  0
   18.2580   -0.9130    0.0000 C   0  0
   17.5430   -1.3260    0.0000 C   0  0
   16.8290   -0.9130    0.0000 C   0  0
   16.8290   -0.0880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 71  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
M  END
> <Synonyms>
CDP-DG(18:0/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB06984

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13671

> <Molecular_Formula>
C52H91N3O15P2

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.592546

$$$$

  SciTegic01210910592D

 72 73  0  0  1  0            999 V2000
   17.3680   -1.2780    0.0000 C   0  0
   16.6540   -0.8660    0.0000 C   0  0  1  0  0  0
   15.9400   -1.2780    0.0000 C   0  0
   18.0830   -0.8660    0.0000 O   0  0
   15.2250   -0.8660    0.0000 O   0  0
   16.6540   -0.0410    0.0000 O   0  0
   18.7970   -1.2780    0.0000 P   0  0
   19.2100   -0.5640    0.0000 O   0  0
   19.5120   -1.6910    0.0000 O   0  0
   18.3850   -1.9930    0.0000 O   0  0
   20.2260   -1.2780    0.0000 P   0  0
   19.8140   -0.5640    0.0000 O   0  0
   20.9410   -0.8660    0.0000 O   0  0
   20.6390   -1.9930    0.0000 O   0  0
   22.4560   -0.0450    0.0000 C   0  0  2  0  0  0
   23.2630    0.1260    0.0000 C   0  0
   23.6750   -0.5880    0.0000 C   0  0  1  0  0  0
   23.1230   -1.2010    0.0000 O   0  0
   22.3700   -0.8660    0.0000 C   0  0  2  0  0  0
   23.5980    0.8800    0.0000 O   0  0
   21.8430    0.5070    0.0000 O   0  0
   21.6550   -1.2780    0.0000 C   0  0
   25.6520   -1.5140    0.0000 N   0  0
   24.8320   -1.4280    0.0000 C   0  0
   26.1370   -0.8470    0.0000 C   0  0
   24.4960   -0.6740    0.0000 N   0  0
   25.8010   -0.0930    0.0000 C   0  0
   24.9810   -0.0070    0.0000 C   0  0
   26.9570   -0.9330    0.0000 N   0  0
   24.3470   -2.0960    0.0000 O   0  0
    2.3640   -0.8660    0.0000 C   0  0
    3.0790   -1.2780    0.0000 C   0  0
    3.7940   -0.8660    0.0000 C   0  0
    4.5080   -1.2780    0.0000 C   0  0
    5.2220   -0.8660    0.0000 C   0  0
    5.9370   -1.2780    0.0000 C   0  0
    6.6510   -0.8660    0.0000 C   0  0
    7.3660   -1.2780    0.0000 C   0  0
    8.0800   -0.8660    0.0000 C   0  0
    8.7950   -1.2780    0.0000 C   0  0
    9.5090   -0.8660    0.0000 C   0  0
   10.2240   -1.2780    0.0000 C   0  0
   10.9380   -0.8660    0.0000 C   0  0
   11.6530   -1.2780    0.0000 C   0  0
   12.3670   -0.8660    0.0000 C   0  0
   13.0820   -1.2780    0.0000 C   0  0
   13.7960   -0.8660    0.0000 C   0  0
   14.5110   -1.2780    0.0000 C   0  0
   14.5110   -2.1030    0.0000 O   0  0
   18.0830    7.3840    0.0000 C   0  0
   18.0830    6.5590    0.0000 C   0  0
   18.7970    6.1470    0.0000 C   0  0
   18.7970    5.3220    0.0000 C   0  0
   18.0830    4.9090    0.0000 C   0  0
   18.0830    4.0840    0.0000 C   0  0
   17.3680    3.6720    0.0000 C   0  0
   16.6540    4.0840    0.0000 C   0  0
   15.9400    3.6720    0.0000 C   0  0
   15.2250    4.0840    0.0000 C   0  0
   15.2250    4.9090    0.0000 C   0  0
   14.5110    5.3220    0.0000 C   0  0
   13.7960    4.9090    0.0000 C   0  0
   13.7960    4.0840    0.0000 C   0  0
   13.0820    3.6720    0.0000 C   0  0
   13.0820    2.8470    0.0000 C   0  0
   13.7960    2.4340    0.0000 C   0  0
   14.5110    2.8470    0.0000 C   0  0
   15.2250    2.4340    0.0000 C   0  0
   15.2250    1.6090    0.0000 C   0  0
   15.9400    1.1970    0.0000 C   0  0
   15.9400    0.3720    0.0000 C   0  0
   15.2250   -0.0410    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 71  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
M  END
> <Synonyms>
CDP-DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB06985

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13672

> <Molecular_Formula>
C52H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.545596

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   15.3280   -1.3780    0.0000 C   0  0
   15.3280   -2.2030    0.0000 C   0  0  1  0  0  0
   14.6130   -2.6150    0.0000 C   0  0
   16.0420   -0.9650    0.0000 O   0  0
   13.8990   -2.2030    0.0000 O   0  0
   16.0420   -2.6150    0.0000 O   0  0
   16.0420   -0.1400    0.0000 P   0  0
   15.2170   -0.1400    0.0000 O   0  0
   16.0420    0.6850    0.0000 O   0  0
   16.8670   -0.1400    0.0000 O   0  0
   16.7570    1.0970    0.0000 P   0  0
   17.1690    0.3830    0.0000 O   0  0
   17.4710    1.5100    0.0000 O   0  0
   16.3440    1.8120    0.0000 O   0  0
   18.2720    3.5680    0.0000 C   0  0  2  0  0  0
   19.0790    3.7390    0.0000 C   0  0
   19.4920    3.0250    0.0000 C   0  0  1  0  0  0
   18.9390    2.4120    0.0000 O   0  0
   18.1860    2.7470    0.0000 C   0  0  2  0  0  0
   19.4140    4.4930    0.0000 O   0  0
   17.6590    4.1200    0.0000 O   0  0
   17.4710    2.3350    0.0000 C   0  0
   21.4680    2.0990    0.0000 N   0  0
   20.6480    2.1850    0.0000 C   0  0
   21.9530    2.7660    0.0000 C   0  0
   20.3120    2.9390    0.0000 N   0  0
   21.6170    3.5200    0.0000 C   0  0
   20.7970    3.6060    0.0000 C   0  0
   22.7730    2.6800    0.0000 N   0  0
   20.1630    1.5180    0.0000 O   0  0
   10.3270   -3.4400    0.0000 C   0  0
    9.6120   -3.8530    0.0000 C   0  0
    8.8980   -3.4400    0.0000 C   0  0
    8.1830   -3.8530    0.0000 C   0  0
    7.4690   -3.4400    0.0000 C   0  0
    6.7540   -3.8530    0.0000 C   0  0
    6.0400   -3.4400    0.0000 C   0  0
    6.0400   -2.6150    0.0000 C   0  0
    6.7540   -2.2030    0.0000 C   0  0
    7.4690   -2.6150    0.0000 C   0  0
    8.1830   -2.2030    0.0000 C   0  0
    8.8980   -2.6150    0.0000 C   0  0
    9.6120   -2.2030    0.0000 C   0  0
   10.3270   -2.6150    0.0000 C   0  0
   11.0410   -2.2030    0.0000 C   0  0
   11.7560   -2.6150    0.0000 C   0  0
   12.4700   -2.2030    0.0000 C   0  0
   13.1840   -2.6150    0.0000 C   0  0
   13.1840   -3.4400    0.0000 O   0  0
   27.4740   -2.6150    0.0000 C   0  0
   26.7590   -2.2030    0.0000 C   0  0
   26.0450   -2.6150    0.0000 C   0  0
   25.3300   -2.2030    0.0000 C   0  0
   24.6160   -2.6150    0.0000 C   0  0
   23.9020   -2.2030    0.0000 C   0  0
   23.1870   -2.6150    0.0000 C   0  0
   22.4730   -2.2030    0.0000 C   0  0
   21.7580   -2.6150    0.0000 C   0  0
   21.0440   -2.2030    0.0000 C   0  0
   20.3290   -2.6150    0.0000 C   0  0
   19.6150   -2.2030    0.0000 C   0  0
   18.9000   -2.6150    0.0000 C   0  0
   18.1860   -2.2030    0.0000 C   0  0
   17.4710   -2.6150    0.0000 C   0  0
   16.7570   -2.2030    0.0000 C   0  0
   16.7570   -1.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/16:0)

> <Source_Id>
HMDB06986

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
13673

> <Molecular_Formula>
C46H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.529946

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   14.6720   -1.2220    0.0000 C   0  0
   14.6720   -2.0470    0.0000 C   0  0  1  0  0  0
   13.9580   -2.4600    0.0000 C   0  0
   15.3860   -0.8100    0.0000 O   0  0
   13.2430   -2.0470    0.0000 O   0  0
   15.3860   -2.4600    0.0000 O   0  0
   15.3860    0.0150    0.0000 P   0  0
   14.5610    0.0150    0.0000 O   0  0
   15.3860    0.8400    0.0000 O   0  0
   16.2110    0.0150    0.0000 O   0  0
   16.1010    1.2530    0.0000 P   0  0
   16.5130    0.5380    0.0000 O   0  0
   16.8150    1.6650    0.0000 O   0  0
   15.6880    1.9670    0.0000 O   0  0
   17.6160    3.7230    0.0000 C   0  0  2  0  0  0
   18.4230    3.8950    0.0000 C   0  0
   18.8360    3.1800    0.0000 C   0  0  1  0  0  0
   18.2840    2.5670    0.0000 O   0  0
   17.5300    2.9030    0.0000 C   0  0  2  0  0  0
   18.7590    4.6490    0.0000 O   0  0
   17.0030    4.2750    0.0000 O   0  0
   16.8150    2.4900    0.0000 C   0  0
   20.8120    2.2540    0.0000 N   0  0
   19.9920    2.3400    0.0000 C   0  0
   21.2970    2.9220    0.0000 C   0  0
   19.6560    3.0940    0.0000 N   0  0
   20.9610    3.6750    0.0000 C   0  0
   20.1410    3.7620    0.0000 C   0  0
   22.1180    2.8360    0.0000 N   0  0
   19.5070    1.6730    0.0000 O   0  0
    9.6710   -3.2850    0.0000 C   0  0
    8.9560   -3.6970    0.0000 C   0  0
    8.2420   -3.2850    0.0000 C   0  0
    7.5270   -3.6970    0.0000 C   0  0
    6.8130   -3.2850    0.0000 C   0  0
    6.0980   -3.6970    0.0000 C   0  0
    5.3840   -3.2850    0.0000 C   0  0
    5.3840   -2.4600    0.0000 C   0  0
    6.0980   -2.0470    0.0000 C   0  0
    6.8130   -2.4600    0.0000 C   0  0
    7.5270   -2.0470    0.0000 C   0  0
    8.2420   -2.4600    0.0000 C   0  0
    8.9560   -2.0470    0.0000 C   0  0
    9.6710   -2.4600    0.0000 C   0  0
   10.3850   -2.0470    0.0000 C   0  0
   11.1000   -2.4600    0.0000 C   0  0
   11.8140   -2.0470    0.0000 C   0  0
   12.5280   -2.4600    0.0000 C   0  0
   12.5280   -3.2850    0.0000 O   0  0
   28.2470   -2.4600    0.0000 C   0  0
   27.5320   -2.0470    0.0000 C   0  0
   26.8180   -2.4600    0.0000 C   0  0
   26.1040   -2.0470    0.0000 C   0  0
   25.3890   -2.4600    0.0000 C   0  0
   24.6750   -2.0470    0.0000 C   0  0
   23.9600   -2.4600    0.0000 C   0  0
   23.2460   -2.0470    0.0000 C   0  0
   22.5310   -2.4600    0.0000 C   0  0
   21.8170   -2.0470    0.0000 C   0  0
   21.1020   -2.4600    0.0000 C   0  0
   20.3880   -2.0470    0.0000 C   0  0
   19.6730   -2.4600    0.0000 C   0  0
   18.9590   -2.0470    0.0000 C   0  0
   18.2440   -2.4600    0.0000 C   0  0
   17.5300   -2.0470    0.0000 C   0  0
   16.8150   -2.4600    0.0000 C   0  0
   16.1010   -2.0470    0.0000 C   0  0
   16.1010   -1.2220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/18:0)

> <Source_Id>
HMDB06987

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
13674

> <Molecular_Formula>
C48H87N3O15P2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.561246

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   28.8170  -10.4950    0.0000 C   0  0
   28.8170   -9.6700    0.0000 C   0  0  1  0  0  0
   28.1020   -9.2580    0.0000 C   0  0
   28.1020  -10.9080    0.0000 O   0  0
   27.3880   -9.6700    0.0000 O   0  0
   29.5320   -9.2580    0.0000 O   0  0
   28.1020  -11.7330    0.0000 P   0  0
   28.9280  -11.7330    0.0000 O   0  0
   28.1020  -12.5580    0.0000 O   0  0
   27.2780  -11.7330    0.0000 O   0  0
   27.3880  -12.9700    0.0000 P   0  0
   26.9760  -12.2560    0.0000 O   0  0
   26.6740  -13.3830    0.0000 O   0  0
   27.8010  -13.6850    0.0000 O   0  0
   25.8730  -15.4410    0.0000 C   0  0  2  0  0  0
   25.0660  -15.6120    0.0000 C   0  0
   24.6530  -14.8980    0.0000 C   0  0  1  0  0  0
   25.2050  -14.2850    0.0000 O   0  0
   25.9590  -14.6200    0.0000 C   0  0  2  0  0  0
   24.7300  -16.3660    0.0000 O   0  0
   26.4860  -15.9930    0.0000 O   0  0
   26.6740  -14.2080    0.0000 C   0  0
   22.6770  -13.9720    0.0000 N   0  0
   23.4970  -14.0580    0.0000 C   0  0
   22.1920  -14.6390    0.0000 C   0  0
   23.8330  -14.8120    0.0000 N   0  0
   22.5280  -15.3930    0.0000 C   0  0
   23.3480  -15.4790    0.0000 C   0  0
   21.3720  -14.5530    0.0000 N   0  0
   23.9820  -13.3910    0.0000 O   0  0
   20.9580  -13.3830    0.0000 C   0  0
   20.2430  -12.9700    0.0000 C   0  0
   20.2430  -12.1450    0.0000 C   0  0
   19.5290  -11.7330    0.0000 C   0  0
   19.5290  -10.9080    0.0000 C   0  0
   18.8140  -10.4950    0.0000 C   0  0
   18.8140   -9.6700    0.0000 C   0  0
   19.5290   -9.2580    0.0000 C   0  0
   20.2430   -9.6700    0.0000 C   0  0
   20.9580   -9.2580    0.0000 C   0  0
   21.6720   -9.6700    0.0000 C   0  0
   22.3870   -9.2580    0.0000 C   0  0
   23.1010   -9.6700    0.0000 C   0  0
   23.8160   -9.2580    0.0000 C   0  0
   24.5300   -9.6700    0.0000 C   0  0
   25.2450   -9.2580    0.0000 C   0  0
   25.9590   -9.6700    0.0000 C   0  0
   26.6740   -9.2580    0.0000 C   0  0
   26.6740   -8.4330    0.0000 O   0  0
   35.9620   -5.5450    0.0000 C   0  0
   36.6760   -5.9580    0.0000 C   0  0
   36.6760   -6.7830    0.0000 C   0  0
   37.3910   -7.1950    0.0000 C   0  0
   37.3910   -8.0200    0.0000 C   0  0
   38.1050   -8.4330    0.0000 C   0  0
   38.1050   -9.2580    0.0000 C   0  0
   37.3910   -9.6700    0.0000 C   0  0
   36.6760   -9.2580    0.0000 C   0  0
   35.9620   -9.6700    0.0000 C   0  0
   35.2470   -9.2580    0.0000 C   0  0
   34.5330   -9.6700    0.0000 C   0  0
   33.8180   -9.2580    0.0000 C   0  0
   33.1040   -9.6700    0.0000 C   0  0
   32.3890   -9.2580    0.0000 C   0  0
   31.6750   -9.6700    0.0000 C   0  0
   30.9600   -9.2580    0.0000 C   0  0
   30.2460   -9.6700    0.0000 C   0  0
   30.2460  -10.4950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/18:1(11Z))
LMGP13010004

> <Source_Id>
HMDB06988
LMGP13010004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13675

> <Molecular_Formula>
C48H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.545596

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   28.6670  -10.2720    0.0000 C   0  0
   28.6670   -9.4470    0.0000 C   0  0  1  0  0  0
   27.9530   -9.0340    0.0000 C   0  0
   27.9530  -10.6840    0.0000 O   0  0
   27.2380   -9.4470    0.0000 O   0  0
   29.3820   -9.0340    0.0000 O   0  0
   27.9530  -11.5090    0.0000 P   0  0
   28.7780  -11.5090    0.0000 O   0  0
   27.9530  -12.3340    0.0000 O   0  0
   27.1280  -11.5090    0.0000 O   0  0
   27.2380  -12.7470    0.0000 P   0  0
   26.8260  -12.0320    0.0000 O   0  0
   26.5240  -13.1590    0.0000 O   0  0
   27.6510  -13.4610    0.0000 O   0  0
   25.7230  -15.2170    0.0000 C   0  0  2  0  0  0
   24.9160  -15.3890    0.0000 C   0  0
   24.5040  -14.6740    0.0000 C   0  0  1  0  0  0
   25.0560  -14.0610    0.0000 O   0  0
   25.8090  -14.3970    0.0000 C   0  0  2  0  0  0
   24.5800  -16.1420    0.0000 O   0  0
   26.3360  -15.7690    0.0000 O   0  0
   26.5240  -13.9840    0.0000 C   0  0
   22.5270  -13.7480    0.0000 N   0  0
   23.3480  -13.8340    0.0000 C   0  0
   22.0420  -14.4160    0.0000 C   0  0
   23.6830  -14.5880    0.0000 N   0  0
   22.3780  -15.1690    0.0000 C   0  0
   23.1980  -15.2550    0.0000 C   0  0
   21.2220  -14.3290    0.0000 N   0  0
   23.8320  -13.1670    0.0000 O   0  0
   20.8080  -13.1590    0.0000 C   0  0
   20.0940  -12.7470    0.0000 C   0  0
   20.0940  -11.9220    0.0000 C   0  0
   19.3790  -11.5090    0.0000 C   0  0
   19.3790  -10.6840    0.0000 C   0  0
   18.6650  -10.2720    0.0000 C   0  0
   18.6650   -9.4470    0.0000 C   0  0
   19.3790   -9.0340    0.0000 C   0  0
   20.0940   -9.4470    0.0000 C   0  0
   20.8080   -9.0340    0.0000 C   0  0
   21.5220   -9.4470    0.0000 C   0  0
   22.2370   -9.0340    0.0000 C   0  0
   22.9510   -9.4470    0.0000 C   0  0
   23.6660   -9.0340    0.0000 C   0  0
   24.3800   -9.4470    0.0000 C   0  0
   25.0950   -9.0340    0.0000 C   0  0
   25.8090   -9.4470    0.0000 C   0  0
   26.5240   -9.0340    0.0000 C   0  0
   26.5240   -8.2090    0.0000 O   0  0
   33.6680   -4.0840    0.0000 C   0  0
   34.3830   -4.4970    0.0000 C   0  0
   34.3830   -5.3220    0.0000 C   0  0
   35.0970   -5.7340    0.0000 C   0  0
   35.0970   -6.5590    0.0000 C   0  0
   35.8120   -6.9720    0.0000 C   0  0
   35.8120   -7.7970    0.0000 C   0  0
   36.5260   -8.2090    0.0000 C   0  0
   36.5260   -9.0340    0.0000 C   0  0
   35.8120   -9.4470    0.0000 C   0  0
   35.0970   -9.0340    0.0000 C   0  0
   34.3830   -9.4470    0.0000 C   0  0
   33.6680   -9.0340    0.0000 C   0  0
   32.9540   -9.4470    0.0000 C   0  0
   32.2400   -9.0340    0.0000 C   0  0
   31.5250   -9.4470    0.0000 C   0  0
   30.8110   -9.0340    0.0000 C   0  0
   30.0960   -9.4470    0.0000 C   0  0
   30.0960  -10.2720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB06989

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
13676

> <Molecular_Formula>
C48H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.545596

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   28.6990  -10.4040    0.0000 C   0  0
   28.6990   -9.5790    0.0000 C   0  0  1  0  0  0
   27.9850   -9.1660    0.0000 C   0  0
   27.9850  -10.8160    0.0000 O   0  0
   27.2700   -9.5790    0.0000 O   0  0
   29.4140   -9.1660    0.0000 O   0  0
   27.9850  -11.6410    0.0000 P   0  0
   28.8100  -11.6410    0.0000 O   0  0
   27.9850  -12.4660    0.0000 O   0  0
   27.1600  -11.6410    0.0000 O   0  0
   27.2700  -12.8790    0.0000 P   0  0
   26.8580  -12.1640    0.0000 O   0  0
   26.5560  -13.2910    0.0000 O   0  0
   27.6830  -13.5930    0.0000 O   0  0
   25.7550  -15.3490    0.0000 C   0  0  2  0  0  0
   24.9480  -15.5210    0.0000 C   0  0
   24.5360  -14.8060    0.0000 C   0  0  1  0  0  0
   25.0880  -14.1930    0.0000 O   0  0
   25.8410  -14.5290    0.0000 C   0  0  2  0  0  0
   24.6120  -16.2740    0.0000 O   0  0
   26.3680  -15.9010    0.0000 O   0  0
   26.5560  -14.1160    0.0000 C   0  0
   22.5590  -13.8800    0.0000 N   0  0
   23.3800  -13.9660    0.0000 C   0  0
   22.0740  -14.5480    0.0000 C   0  0
   23.7150  -14.7200    0.0000 N   0  0
   22.4100  -15.3010    0.0000 C   0  0
   23.2300  -15.3870    0.0000 C   0  0
   21.2540  -14.4610    0.0000 N   0  0
   23.8640  -13.2990    0.0000 O   0  0
   20.8400  -13.2910    0.0000 C   0  0
   20.1250  -12.8790    0.0000 C   0  0
   20.1250  -12.0540    0.0000 C   0  0
   19.4110  -11.6410    0.0000 C   0  0
   19.4110  -10.8160    0.0000 C   0  0
   18.6960  -10.4040    0.0000 C   0  0
   18.6960   -9.5790    0.0000 C   0  0
   19.4110   -9.1660    0.0000 C   0  0
   20.1250   -9.5790    0.0000 C   0  0
   20.8400   -9.1660    0.0000 C   0  0
   21.5540   -9.5790    0.0000 C   0  0
   22.2690   -9.1660    0.0000 C   0  0
   22.9830   -9.5790    0.0000 C   0  0
   23.6980   -9.1660    0.0000 C   0  0
   24.4120   -9.5790    0.0000 C   0  0
   25.1270   -9.1660    0.0000 C   0  0
   25.8410   -9.5790    0.0000 C   0  0
   26.5560   -9.1660    0.0000 C   0  0
   26.5560   -8.3410    0.0000 O   0  0
   33.7000   -6.6910    0.0000 C   0  0
   34.4150   -7.1040    0.0000 C   0  0
   35.1290   -6.6910    0.0000 C   0  0
   35.8440   -7.1040    0.0000 C   0  0
   36.5580   -6.6910    0.0000 C   0  0
   37.2730   -7.1040    0.0000 C   0  0
   37.2730   -7.9290    0.0000 C   0  0
   36.5580   -8.3410    0.0000 C   0  0
   36.5580   -9.1660    0.0000 C   0  0
   35.8440   -9.5790    0.0000 C   0  0
   35.1290   -9.1660    0.0000 C   0  0
   34.4150   -9.5790    0.0000 C   0  0
   33.7000   -9.1660    0.0000 C   0  0
   32.9860   -9.5790    0.0000 C   0  0
   32.2720   -9.1660    0.0000 C   0  0
   31.5570   -9.5790    0.0000 C   0  0
   30.8420   -9.1660    0.0000 C   0  0
   30.1280   -9.5790    0.0000 C   0  0
   30.1280  -10.4040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB06990

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13677

> <Molecular_Formula>
C48H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.529946

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   16.6290   -7.9740    0.0000 C   0  0
   15.9150   -8.3860    0.0000 C   0  0  1  0  0  0
   15.2000   -7.9740    0.0000 C   0  0
   17.3440   -8.3860    0.0000 O   0  0
   14.4860   -8.3860    0.0000 O   0  0
   15.9150   -9.2110    0.0000 O   0  0
   18.0580   -7.9740    0.0000 P   0  0
   17.6460   -7.2590    0.0000 O   0  0
   18.7730   -7.5610    0.0000 O   0  0
   18.4710   -8.6880    0.0000 O   0  0
   19.4870   -7.9740    0.0000 P   0  0
   19.0750   -8.6880    0.0000 O   0  0
   20.2020   -8.3860    0.0000 O   0  0
   19.9000   -7.2590    0.0000 O   0  0
   22.3840   -8.0500    0.0000 C   0  0  2  0  0  0
   22.9360   -8.6640    0.0000 C   0  0
   22.5240   -9.3780    0.0000 C   0  0  1  0  0  0
   21.7170   -9.2060    0.0000 O   0  0
   21.6300   -8.3860    0.0000 C   0  0  2  0  0  0
   23.7570   -8.5770    0.0000 O   0  0
   22.5560   -7.2440    0.0000 O   0  0
   20.9160   -7.9740    0.0000 C   0  0
   22.7100  -11.5530    0.0000 N   0  0
   22.3740  -10.7990    0.0000 C   0  0
   23.5300  -11.6390    0.0000 C   0  0
   22.8590  -10.1320    0.0000 N   0  0
   24.0150  -10.9720    0.0000 C   0  0
   23.6800  -10.2180    0.0000 C   0  0
   23.8660  -12.3930    0.0000 N   0  0
   21.5540  -10.7130    0.0000 O   0  0
    8.0560  -12.0990    0.0000 C   0  0
    7.3410  -11.6860    0.0000 C   0  0
    7.3410  -10.8610    0.0000 C   0  0
    6.6270  -10.4490    0.0000 C   0  0
    6.6270   -9.6240    0.0000 C   0  0
    5.9120   -9.2110    0.0000 C   0  0
    5.9120   -8.3860    0.0000 C   0  0
    6.6270   -7.9740    0.0000 C   0  0
    7.3410   -8.3860    0.0000 C   0  0
    8.0560   -7.9740    0.0000 C   0  0
    8.7700   -8.3860    0.0000 C   0  0
    9.4840   -7.9740    0.0000 C   0  0
   10.1990   -8.3860    0.0000 C   0  0
   10.9140   -7.9740    0.0000 C   0  0
   11.6280   -8.3860    0.0000 C   0  0
   12.3420   -7.9740    0.0000 C   0  0
   13.0570   -8.3860    0.0000 C   0  0
   13.7710   -7.9740    0.0000 C   0  0
   13.7710   -7.1490    0.0000 O   0  0
   15.2000  -12.9240    0.0000 C   0  0
   15.2000  -12.0990    0.0000 C   0  0
   15.9150  -11.6860    0.0000 C   0  0
   16.6290  -12.0990    0.0000 C   0  0
   17.3440  -11.6860    0.0000 C   0  0
   18.0580  -12.0990    0.0000 C   0  0
   18.0580  -12.9240    0.0000 C   0  0
   17.3440  -13.3360    0.0000 C   0  0
   17.3440  -14.1610    0.0000 C   0  0
   16.6290  -14.5740    0.0000 C   0  0
   15.9150  -14.1610    0.0000 C   0  0
   15.2000  -14.5740    0.0000 C   0  0
   14.4860  -14.1610    0.0000 C   0  0
   14.4860  -13.3360    0.0000 C   0  0
   13.7710  -12.9240    0.0000 C   0  0
   13.7710  -12.0990    0.0000 C   0  0
   14.4860  -11.6860    0.0000 C   0  0
   14.4860  -10.8610    0.0000 C   0  0
   15.2000  -10.4490    0.0000 C   0  0
   15.2000   -9.6240    0.0000 C   0  0
   14.4860   -9.2110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB06991

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13678

> <Molecular_Formula>
C50H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.529946

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   17.8920    1.3020    0.0000 C   0  0
   17.8920    2.1260    0.0000 C   0  0  1  0  0  0
   17.1770    2.5390    0.0000 C   0  0
   18.6060    0.8890    0.0000 O   0  0
   16.4630    2.1260    0.0000 O   0  0
   18.6060    2.5390    0.0000 O   0  0
   18.6060    0.0640    0.0000 P   0  0
   19.4310    0.0640    0.0000 O   0  0
   18.6060   -0.7610    0.0000 O   0  0
   17.7810    0.0640    0.0000 O   0  0
   19.3200   -1.1740    0.0000 P   0  0
   18.9080   -1.8880    0.0000 O   0  0
   20.0350   -1.5860    0.0000 O   0  0
   19.7330   -0.4590    0.0000 O   0  0
   20.8360   -3.6440    0.0000 C   0  0  2  0  0  0
   21.6430   -3.8160    0.0000 C   0  0
   22.0550   -3.1010    0.0000 C   0  0  1  0  0  0
   21.5030   -2.4880    0.0000 O   0  0
   20.7490   -2.8240    0.0000 C   0  0  2  0  0  0
   21.9780   -4.5690    0.0000 O   0  0
   20.2230   -4.1960    0.0000 O   0  0
   20.0350   -2.4110    0.0000 C   0  0
   24.1810   -3.5960    0.0000 N   0  0
   23.3610   -3.6820    0.0000 C   0  0
   24.5170   -2.8420    0.0000 C   0  0
   22.8760   -3.0150    0.0000 N   0  0
   24.0320   -2.1750    0.0000 C   0  0
   23.2110   -2.2610    0.0000 C   0  0
   25.3370   -2.7560    0.0000 N   0  0
   23.0250   -4.4360    0.0000 O   0  0
    5.7460   -1.5860    0.0000 C   0  0
    6.4600   -1.1740    0.0000 C   0  0
    6.4600   -0.3480    0.0000 C   0  0
    7.1740    0.0640    0.0000 C   0  0
    7.1740    0.8890    0.0000 C   0  0
    7.8890    1.3020    0.0000 C   0  0
    7.8890    2.1260    0.0000 C   0  0
    8.6030    2.5390    0.0000 C   0  0
    9.3180    2.1260    0.0000 C   0  0
   10.0320    2.5390    0.0000 C   0  0
   10.7470    2.1260    0.0000 C   0  0
   11.4610    2.5390    0.0000 C   0  0
   12.1760    2.1260    0.0000 C   0  0
   12.8900    2.5390    0.0000 C   0  0
   13.6050    2.1260    0.0000 C   0  0
   14.3190    2.5390    0.0000 C   0  0
   15.0340    2.1260    0.0000 C   0  0
   15.7480    2.5390    0.0000 C   0  0
   15.7480    3.3640    0.0000 O   0  0
   21.4640    0.0640    0.0000 C   0  0
   22.1780   -0.3480    0.0000 C   0  0
   22.1780   -1.1740    0.0000 C   0  0
   22.8930   -1.5860    0.0000 C   0  0
   23.6070   -1.1740    0.0000 C   0  0
   24.3220   -1.5860    0.0000 C   0  0
   25.0360   -1.1740    0.0000 C   0  0
   25.0360   -0.3480    0.0000 C   0  0
   25.7510    0.0640    0.0000 C   0  0
   25.7510    0.8890    0.0000 C   0  0
   25.0360    1.3020    0.0000 C   0  0
   25.0360    2.1260    0.0000 C   0  0
   24.3220    2.5390    0.0000 C   0  0
   23.6070    2.1260    0.0000 C   0  0
   22.8930    2.5390    0.0000 C   0  0
   22.1780    2.1260    0.0000 C   0  0
   21.4640    2.5390    0.0000 C   0  0
   20.7490    2.1260    0.0000 C   0  0
   20.0350    2.5390    0.0000 C   0  0
   19.3200    2.1260    0.0000 C   0  0
   19.3200    1.3020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  1
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB06992

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13679

> <Molecular_Formula>
C50H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.529946

$$$$

  SciTegic01210910592D

 72 73  0  0  1  0            999 V2000
   14.6400   -1.5230    0.0000 C   0  0
   14.6400   -2.3480    0.0000 C   0  0  1  0  0  0
   13.9250   -2.7600    0.0000 C   0  0
   15.3540   -1.1100    0.0000 O   0  0
   13.2100   -2.3480    0.0000 O   0  0
   15.3540   -2.7600    0.0000 O   0  0
   15.3540   -0.2850    0.0000 P   0  0
   14.5290   -0.2850    0.0000 O   0  0
   15.3540    0.5400    0.0000 O   0  0
   16.1790   -0.2850    0.0000 O   0  0
   16.0680    0.9520    0.0000 P   0  0
   16.4810    0.2380    0.0000 O   0  0
   16.7830    1.3650    0.0000 O   0  0
   15.6560    1.6670    0.0000 O   0  0
   17.5840    3.4230    0.0000 C   0  0  2  0  0  0
   18.3910    3.5940    0.0000 C   0  0
   18.8030    2.8800    0.0000 C   0  0  1  0  0  0
   18.2510    2.2670    0.0000 O   0  0
   17.4970    2.6020    0.0000 C   0  0  2  0  0  0
   18.7260    4.3480    0.0000 O   0  0
   16.9700    3.9750    0.0000 O   0  0
   16.7830    2.1900    0.0000 C   0  0
   20.7800    1.9540    0.0000 N   0  0
   19.9590    2.0400    0.0000 C   0  0
   21.2640    2.6210    0.0000 C   0  0
   19.6240    2.7940    0.0000 N   0  0
   20.9290    3.3750    0.0000 C   0  0
   20.1080    3.4610    0.0000 C   0  0
   22.0850    2.5350    0.0000 N   0  0
   19.4740    1.3720    0.0000 O   0  0
    9.6380   -3.5850    0.0000 C   0  0
    8.9240   -3.9980    0.0000 C   0  0
    8.2090   -3.5850    0.0000 C   0  0
    7.4950   -3.9980    0.0000 C   0  0
    6.7800   -3.5850    0.0000 C   0  0
    6.0660   -3.9980    0.0000 C   0  0
    5.3510   -3.5850    0.0000 C   0  0
    5.3510   -2.7600    0.0000 C   0  0
    6.0660   -2.3480    0.0000 C   0  0
    6.7800   -2.7600    0.0000 C   0  0
    7.4950   -2.3480    0.0000 C   0  0
    8.2090   -2.7600    0.0000 C   0  0
    8.9240   -2.3480    0.0000 C   0  0
    9.6380   -2.7600    0.0000 C   0  0
   10.3530   -2.3480    0.0000 C   0  0
   11.0670   -2.7600    0.0000 C   0  0
   11.7820   -2.3480    0.0000 C   0  0
   12.4960   -2.7600    0.0000 C   0  0
   12.4960   -3.5850    0.0000 O   0  0
   20.3550   -1.5230    0.0000 C   0  0
   21.0700   -1.1100    0.0000 C   0  0
   21.0700   -0.2850    0.0000 C   0  0
   21.7840    0.1270    0.0000 C   0  0
   21.7840    0.9520    0.0000 C   0  0
   22.4990    1.3650    0.0000 C   0  0
   23.2130    0.9520    0.0000 C   0  0
   23.2130    0.1270    0.0000 C   0  0
   23.9280   -0.2850    0.0000 C   0  0
   23.9280   -1.1100    0.0000 C   0  0
   23.2130   -1.5230    0.0000 C   0  0
   23.2130   -2.3480    0.0000 C   0  0
   22.4990   -2.7600    0.0000 C   0  0
   21.7840   -2.3480    0.0000 C   0  0
   21.0700   -2.7600    0.0000 C   0  0
   20.3550   -2.3480    0.0000 C   0  0
   19.6410   -2.7600    0.0000 C   0  0
   18.9260   -2.3480    0.0000 C   0  0
   18.2120   -2.7600    0.0000 C   0  0
   17.4970   -2.3480    0.0000 C   0  0
   16.7830   -2.7600    0.0000 C   0  0
   16.0680   -2.3480    0.0000 C   0  0
   16.0680   -1.5230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 71  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB06993

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13680

> <Molecular_Formula>
C52H89N3O15P2

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.576896

$$$$

  SciTegic01210910592D

 72 73  0  0  1  0            999 V2000
   15.8920   -8.5230    0.0000 C   0  0
   15.1780   -8.9350    0.0000 C   0  0  1  0  0  0
   14.4630   -8.5230    0.0000 C   0  0
   16.6060   -8.9350    0.0000 O   0  0
   13.7490   -8.9350    0.0000 O   0  0
   15.1780   -9.7600    0.0000 O   0  0
   17.3210   -8.5230    0.0000 P   0  0
   17.7330   -9.2370    0.0000 O   0  0
   18.0350   -8.1100    0.0000 O   0  0
   16.9080   -7.8080    0.0000 O   0  0
   18.7500   -8.5230    0.0000 P   0  0
   18.3370   -9.2370    0.0000 O   0  0
   19.4640   -8.9350    0.0000 O   0  0
   19.1620   -7.8080    0.0000 O   0  0
   21.6470   -8.6000    0.0000 C   0  0  2  0  0  0
   22.1990   -9.2130    0.0000 C   0  0
   21.7860   -9.9270    0.0000 C   0  0  1  0  0  0
   20.9800   -9.7560    0.0000 O   0  0
   20.8930   -8.9350    0.0000 C   0  0  2  0  0  0
   23.0200   -9.1270    0.0000 O   0  0
   21.8180   -7.7930    0.0000 O   0  0
   20.1790   -8.5230    0.0000 C   0  0
   21.9730  -12.1020    0.0000 N   0  0
   21.6370  -11.3480    0.0000 C   0  0
   22.7930  -12.1880    0.0000 C   0  0
   22.1220  -10.6810    0.0000 N   0  0
   23.2780  -11.5210    0.0000 C   0  0
   22.9420  -10.7670    0.0000 C   0  0
   23.1290  -12.9420    0.0000 N   0  0
   20.8170  -11.2620    0.0000 O   0  0
    1.6020  -10.1730    0.0000 C   0  0
    2.3170   -9.7600    0.0000 C   0  0
    3.0320  -10.1730    0.0000 C   0  0
    3.7460   -9.7600    0.0000 C   0  0
    4.4600  -10.1730    0.0000 C   0  0
    5.1750   -9.7600    0.0000 C   0  0
    5.1750   -8.9350    0.0000 C   0  0
    5.8890   -8.5230    0.0000 C   0  0
    6.6040   -8.9350    0.0000 C   0  0
    7.3180   -8.5230    0.0000 C   0  0
    8.0330   -8.9350    0.0000 C   0  0
    8.7470   -8.5230    0.0000 C   0  0
    9.4620   -8.9350    0.0000 C   0  0
   10.1760   -8.5230    0.0000 C   0  0
   10.8910   -8.9350    0.0000 C   0  0
   11.6050   -8.5230    0.0000 C   0  0
   12.3200   -8.9350    0.0000 C   0  0
   13.0340   -8.5230    0.0000 C   0  0
   13.0340   -7.6980    0.0000 O   0  0
   21.6080  -15.9480    0.0000 C   0  0
   22.3220  -16.3600    0.0000 C   0  0
   23.0370  -15.9480    0.0000 C   0  0
   23.0370  -15.1230    0.0000 C   0  0
   22.3220  -14.7100    0.0000 C   0  0
   22.3220  -13.8850    0.0000 C   0  0
   21.6080  -13.4730    0.0000 C   0  0
   20.8930  -13.8850    0.0000 C   0  0
   20.8930  -14.7100    0.0000 C   0  0
   20.1790  -15.1230    0.0000 C   0  0
   19.4640  -14.7100    0.0000 C   0  0
   18.7500  -15.1230    0.0000 C   0  0
   18.0350  -14.7100    0.0000 C   0  0
   18.0350  -13.8850    0.0000 C   0  0
   18.7500  -13.4730    0.0000 C   0  0
   18.7500  -12.6480    0.0000 C   0  0
   18.0350  -12.2350    0.0000 C   0  0
   17.3210  -12.6480    0.0000 C   0  0
   16.6060  -12.2350    0.0000 C   0  0
   16.6060  -11.4100    0.0000 C   0  0
   15.8920  -10.9980    0.0000 C   0  0
   15.8920  -10.1730    0.0000 C   0  0
   16.6060   -9.7600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 71  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
M  END
> <Synonyms>
CDP-DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB06994

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13681

> <Molecular_Formula>
C52H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.529946

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   14.9250   -1.7740    0.0000 C   0  0
   14.9250   -2.5990    0.0000 C   0  0  1  0  0  0
   14.2100   -3.0110    0.0000 C   0  0
   15.6390   -1.3610    0.0000 O   0  0
   13.4960   -2.5990    0.0000 O   0  0
   15.6390   -3.0110    0.0000 O   0  0
   15.6390   -0.5360    0.0000 P   0  0
   14.8140   -0.5360    0.0000 O   0  0
   15.6390    0.2890    0.0000 O   0  0
   16.4640   -0.5360    0.0000 O   0  0
   16.3540    0.7010    0.0000 P   0  0
   16.7660   -0.0130    0.0000 O   0  0
   17.0680    1.1140    0.0000 O   0  0
   15.9410    1.4160    0.0000 O   0  0
   17.8690    3.1720    0.0000 C   0  0  2  0  0  0
   18.6760    3.3430    0.0000 C   0  0
   19.0880    2.6290    0.0000 C   0  0  1  0  0  0
   18.5360    2.0160    0.0000 O   0  0
   17.7830    2.3510    0.0000 C   0  0  2  0  0  0
   19.0120    4.0970    0.0000 O   0  0
   17.2560    3.7240    0.0000 O   0  0
   17.0680    1.9390    0.0000 C   0  0
   21.0650    1.7030    0.0000 N   0  0
   20.2450    1.7890    0.0000 C   0  0
   21.5500    2.3700    0.0000 C   0  0
   19.9090    2.5420    0.0000 N   0  0
   21.2140    3.1240    0.0000 C   0  0
   20.3940    3.2100    0.0000 C   0  0
   22.3700    2.2840    0.0000 N   0  0
   19.7600    1.1210    0.0000 O   0  0
   12.0670   -5.0740    0.0000 C   0  0
   12.0670   -4.2490    0.0000 C   0  0
   11.3530   -3.8360    0.0000 C   0  0
   10.6380   -4.2490    0.0000 C   0  0
    9.9240   -3.8360    0.0000 C   0  0
    9.2090   -4.2490    0.0000 C   0  0
    8.4950   -3.8360    0.0000 C   0  0
    7.7800   -4.2490    0.0000 C   0  0
    7.0660   -3.8360    0.0000 C   0  0
    7.0660   -3.0110    0.0000 C   0  0
    7.7800   -2.5990    0.0000 C   0  0
    8.4950   -3.0110    0.0000 C   0  0
    9.2090   -2.5990    0.0000 C   0  0
    9.9240   -3.0110    0.0000 C   0  0
   10.6380   -2.5990    0.0000 C   0  0
   11.3530   -3.0110    0.0000 C   0  0
   12.0670   -2.5990    0.0000 C   0  0
   12.7820   -3.0110    0.0000 C   0  0
   12.7820   -3.8360    0.0000 O   0  0
   27.0710   -3.0110    0.0000 C   0  0
   26.3560   -2.5990    0.0000 C   0  0
   25.6420   -3.0110    0.0000 C   0  0
   24.9280   -2.5990    0.0000 C   0  0
   24.2130   -3.0110    0.0000 C   0  0
   23.4990   -2.5990    0.0000 C   0  0
   22.7840   -3.0110    0.0000 C   0  0
   22.0700   -2.5990    0.0000 C   0  0
   21.3550   -3.0110    0.0000 C   0  0
   20.6410   -2.5990    0.0000 C   0  0
   19.9260   -3.0110    0.0000 C   0  0
   19.2120   -2.5990    0.0000 C   0  0
   18.4970   -3.0110    0.0000 C   0  0
   17.7830   -2.5990    0.0000 C   0  0
   17.0680   -3.0110    0.0000 C   0  0
   16.3540   -2.5990    0.0000 C   0  0
   16.3540   -1.7740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 65  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/16:0)

> <Source_Id>
HMDB06995

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
13682

> <Molecular_Formula>
C46H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.529946

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   14.2770   -1.6240    0.0000 C   0  0
   14.2770   -2.4490    0.0000 C   0  0  1  0  0  0
   13.5630   -2.8610    0.0000 C   0  0
   14.9920   -1.2110    0.0000 O   0  0
   12.8480   -2.4490    0.0000 O   0  0
   14.9920   -2.8610    0.0000 O   0  0
   14.9920   -0.3860    0.0000 P   0  0
   14.1660   -0.3860    0.0000 O   0  0
   14.9920    0.4390    0.0000 O   0  0
   15.8160   -0.3860    0.0000 O   0  0
   15.7060    0.8510    0.0000 P   0  0
   16.1190    0.1370    0.0000 O   0  0
   16.4200    1.2640    0.0000 O   0  0
   15.2940    1.5660    0.0000 O   0  0
   17.2210    3.3220    0.0000 C   0  0  2  0  0  0
   18.0280    3.4930    0.0000 C   0  0
   18.4410    2.7790    0.0000 C   0  0  1  0  0  0
   17.8890    2.1660    0.0000 O   0  0
   17.1350    2.5010    0.0000 C   0  0  2  0  0  0
   18.3640    4.2470    0.0000 O   0  0
   16.6080    3.8740    0.0000 O   0  0
   16.4200    2.0890    0.0000 C   0  0
   20.4170    1.8530    0.0000 N   0  0
   19.5970    1.9390    0.0000 C   0  0
   20.9020    2.5200    0.0000 C   0  0
   19.2610    2.6930    0.0000 N   0  0
   20.5660    3.2740    0.0000 C   0  0
   19.7460    3.3600    0.0000 C   0  0
   21.7230    2.4340    0.0000 N   0  0
   19.1120    1.2720    0.0000 O   0  0
   11.4190   -4.9240    0.0000 C   0  0
   11.4190   -4.0990    0.0000 C   0  0
   10.7050   -3.6860    0.0000 C   0  0
    9.9900   -4.0990    0.0000 C   0  0
    9.2760   -3.6860    0.0000 C   0  0
    8.5610   -4.0990    0.0000 C   0  0
    7.8470   -3.6860    0.0000 C   0  0
    7.1320   -4.0990    0.0000 C   0  0
    6.4180   -3.6860    0.0000 C   0  0
    6.4180   -2.8610    0.0000 C   0  0
    7.1320   -2.4490    0.0000 C   0  0
    7.8470   -2.8610    0.0000 C   0  0
    8.5610   -2.4490    0.0000 C   0  0
    9.2760   -2.8610    0.0000 C   0  0
    9.9900   -2.4490    0.0000 C   0  0
   10.7050   -2.8610    0.0000 C   0  0
   11.4190   -2.4490    0.0000 C   0  0
   12.1340   -2.8610    0.0000 C   0  0
   12.1340   -3.6860    0.0000 O   0  0
   27.8520   -2.8610    0.0000 C   0  0
   27.1380   -2.4490    0.0000 C   0  0
   26.4230   -2.8610    0.0000 C   0  0
   25.7090   -2.4490    0.0000 C   0  0
   24.9940   -2.8610    0.0000 C   0  0
   24.2800   -2.4490    0.0000 C   0  0
   23.5650   -2.8610    0.0000 C   0  0
   22.8510   -2.4490    0.0000 C   0  0
   22.1360   -2.8610    0.0000 C   0  0
   21.4220   -2.4490    0.0000 C   0  0
   20.7070   -2.8610    0.0000 C   0  0
   19.9930   -2.4490    0.0000 C   0  0
   19.2780   -2.8610    0.0000 C   0  0
   18.5640   -2.4490    0.0000 C   0  0
   17.8490   -2.8610    0.0000 C   0  0
   17.1350   -2.4490    0.0000 C   0  0
   16.4200   -2.8610    0.0000 C   0  0
   15.7060   -2.4490    0.0000 C   0  0
   15.7060   -1.6240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/18:0)

> <Source_Id>
HMDB06996

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
13683

> <Molecular_Formula>
C48H87N3O15P2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.561246

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   27.1960   -5.0830    0.0000 C   0  0
   27.1960   -5.9080    0.0000 C   0  0  1  0  0  0
   26.4820   -6.3210    0.0000 C   0  0
   26.4820   -4.6710    0.0000 O   0  0
   25.7670   -5.9080    0.0000 O   0  0
   27.9110   -6.3210    0.0000 O   0  0
   26.4820   -3.8460    0.0000 P   0  0
   25.6570   -3.8460    0.0000 O   0  0
   26.4820   -3.0210    0.0000 O   0  0
   27.3070   -3.8460    0.0000 O   0  0
   25.7670   -2.6080    0.0000 P   0  0
   26.1800   -1.8940    0.0000 O   0  0
   25.0530   -2.1960    0.0000 O   0  0
   25.3550   -3.3230    0.0000 O   0  0
   24.2520   -0.1380    0.0000 C   0  0  2  0  0  0
   23.4450    0.0340    0.0000 C   0  0
   23.0330   -0.6810    0.0000 C   0  0  1  0  0  0
   23.5850   -1.2940    0.0000 O   0  0
   24.3380   -0.9580    0.0000 C   0  0  2  0  0  0
   23.1100    0.7880    0.0000 O   0  0
   24.8650    0.4140    0.0000 O   0  0
   25.0530   -1.3710    0.0000 C   0  0
   20.9070   -0.1860    0.0000 N   0  0
   21.7270   -0.1000    0.0000 C   0  0
   20.5710   -0.9390    0.0000 C   0  0
   22.2120   -0.7670    0.0000 N   0  0
   21.0560   -1.6070    0.0000 C   0  0
   21.8770   -1.5210    0.0000 C   0  0
   19.7510   -1.0260    0.0000 N   0  0
   22.0630    0.6540    0.0000 O   0  0
   13.6210   -4.6710    0.0000 C   0  0
   14.3360   -5.0830    0.0000 C   0  0
   15.0500   -4.6710    0.0000 C   0  0
   15.7650   -5.0830    0.0000 C   0  0
   16.4790   -4.6710    0.0000 C   0  0
   17.1940   -5.0830    0.0000 C   0  0
   17.9080   -4.6710    0.0000 C   0  0
   18.6230   -5.0830    0.0000 C   0  0
   18.6230   -5.9080    0.0000 C   0  0
   19.3370   -6.3210    0.0000 C   0  0
   20.0520   -5.9080    0.0000 C   0  0
   20.7660   -6.3210    0.0000 C   0  0
   21.4810   -5.9080    0.0000 C   0  0
   22.1950   -6.3210    0.0000 C   0  0
   22.9100   -5.9080    0.0000 C   0  0
   23.6240   -6.3210    0.0000 C   0  0
   24.3380   -5.9080    0.0000 C   0  0
   25.0530   -6.3210    0.0000 C   0  0
   25.0530   -7.1460    0.0000 O   0  0
   35.7700  -10.0330    0.0000 C   0  0
   35.0560   -9.6210    0.0000 C   0  0
   35.0560   -8.7960    0.0000 C   0  0
   35.7700   -8.3830    0.0000 C   0  0
   35.7700   -7.5580    0.0000 C   0  0
   36.4840   -7.1460    0.0000 C   0  0
   36.4840   -6.3210    0.0000 C   0  0
   35.7700   -5.9080    0.0000 C   0  0
   35.0560   -6.3210    0.0000 C   0  0
   34.3410   -5.9080    0.0000 C   0  0
   33.6270   -6.3210    0.0000 C   0  0
   32.9120   -5.9080    0.0000 C   0  0
   32.1980   -6.3210    0.0000 C   0  0
   31.4830   -5.9080    0.0000 C   0  0
   30.7690   -6.3210    0.0000 C   0  0
   30.0540   -5.9080    0.0000 C   0  0
   29.3400   -6.3210    0.0000 C   0  0
   28.6250   -5.9080    0.0000 C   0  0
   28.6250   -5.0830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  1
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB06997

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13684

> <Molecular_Formula>
C48H85N3O15P2

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.545596

$$$$

  SciTegic01210910592D

 68 69  0  0  1  0            999 V2000
   27.4260   -4.9620    0.0000 C   0  0
   27.4260   -5.7860    0.0000 C   0  0  1  0  0  0
   26.7110   -6.1990    0.0000 C   0  0
   26.7110   -4.5490    0.0000 O   0  0
   25.9970   -5.7860    0.0000 O   0  0
   28.1400   -6.1990    0.0000 O   0  0
   26.7110   -3.7240    0.0000 P   0  0
   25.8860   -3.7240    0.0000 O   0  0
   26.7110   -2.8990    0.0000 O   0  0
   27.5360   -3.7240    0.0000 O   0  0
   25.9970   -2.4860    0.0000 P   0  0
   26.4090   -1.7720    0.0000 O   0  0
   25.2820   -2.0740    0.0000 O   0  0
   25.5840   -3.2010    0.0000 O   0  0
   24.4810   -0.0160    0.0000 C   0  0  2  0  0  0
   23.6740    0.1560    0.0000 C   0  0
   23.2620   -0.5590    0.0000 C   0  0  1  0  0  0
   23.8140   -1.1720    0.0000 O   0  0
   24.5680   -0.8360    0.0000 C   0  0  2  0  0  0
   23.3390    0.9090    0.0000 O   0  0
   25.0940    0.5360    0.0000 O   0  0
   25.2820   -1.2490    0.0000 C   0  0
   21.1360   -0.0640    0.0000 N   0  0
   21.9570    0.0220    0.0000 C   0  0
   20.8000   -0.8180    0.0000 C   0  0
   22.4420   -0.6450    0.0000 N   0  0
   21.2850   -1.4850    0.0000 C   0  0
   22.1060   -1.3990    0.0000 C   0  0
   19.9800   -0.9040    0.0000 N   0  0
   22.2920    0.7760    0.0000 O   0  0
   13.8510   -4.5490    0.0000 C   0  0
   14.5650   -4.9620    0.0000 C   0  0
   15.2800   -4.5490    0.0000 C   0  0
   15.9940   -4.9620    0.0000 C   0  0
   16.7080   -4.5490    0.0000 C   0  0
   17.4230   -4.9620    0.0000 C   0  0
   18.1370   -4.5490    0.0000 C   0  0
   18.8520   -4.9620    0.0000 C   0  0
   18.8520   -5.7860    0.0000 C   0  0
   19.5660   -6.1990    0.0000 C   0  0
   20.2810   -5.7860    0.0000 C   0  0
   20.9950   -6.1990    0.0000 C   0  0
   21.7100   -5.7860    0.0000 C   0  0
   22.4240   -6.1990    0.0000 C   0  0
   23.1390   -5.7860    0.0000 C   0  0
   23.8530   -6.1990    0.0000 C   0  0
   24.5680   -5.7860    0.0000 C   0  0
   25.2820   -6.1990    0.0000 C   0  0
   25.2820   -7.0240    0.0000 O   0  0
   38.1430   -3.7240    0.0000 C   0  0
   38.1430   -4.5490    0.0000 C   0  0
   37.4280   -4.9620    0.0000 C   0  0
   37.4280   -5.7860    0.0000 C   0  0
   36.7140   -6.1990    0.0000 C   0  0
   36.7140   -7.0240    0.0000 C   0  0
   35.9990   -7.4360    0.0000 C   0  0
   35.2850   -7.0240    0.0000 C   0  0
   35.2850   -6.1990    0.0000 C   0  0
   34.5700   -5.7860    0.0000 C   0  0
   33.8560   -6.1990    0.0000 C   0  0
   33.1410   -5.7860    0.0000 C   0  0
   32.4270   -6.1990    0.0000 C   0  0
   31.7120   -5.7860    0.0000 C   0  0
   30.9980   -6.1990    0.0000 C   0  0
   30.2830   -5.7860    0.0000 C   0  0
   29.5690   -6.1990    0.0000 C   0  0
   28.8540   -5.7860    0.0000 C   0  0
   28.8540   -4.9620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 67  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  1
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB06998

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13685

> <Molecular_Formula>
C48H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.529946

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   16.0950   -7.1510    0.0000 C   0  0
   15.3810   -7.5640    0.0000 C   0  0  1  0  0  0
   14.6660   -7.1510    0.0000 C   0  0
   16.8100   -7.5640    0.0000 O   0  0
   13.9520   -7.5640    0.0000 O   0  0
   15.3810   -8.3880    0.0000 O   0  0
   17.5240   -7.1510    0.0000 P   0  0
   17.1120   -6.4360    0.0000 O   0  0
   18.2390   -6.7380    0.0000 O   0  0
   17.9370   -7.8650    0.0000 O   0  0
   18.9530   -7.1510    0.0000 P   0  0
   18.5410   -7.8650    0.0000 O   0  0
   19.6680   -7.5640    0.0000 O   0  0
   19.3660   -6.4360    0.0000 O   0  0
   21.8500   -7.2280    0.0000 C   0  0  2  0  0  0
   22.4020   -7.8410    0.0000 C   0  0
   21.9900   -8.5560    0.0000 C   0  0  1  0  0  0
   21.1830   -8.3840    0.0000 O   0  0
   21.0970   -7.5640    0.0000 C   0  0  2  0  0  0
   23.2230   -7.7550    0.0000 O   0  0
   22.0220   -6.4210    0.0000 O   0  0
   20.3820   -7.1510    0.0000 C   0  0
   22.1760  -10.7300    0.0000 N   0  0
   21.8400   -9.9770    0.0000 C   0  0
   22.9960  -10.8160    0.0000 C   0  0
   22.3250   -9.3090    0.0000 N   0  0
   23.4810  -10.1490    0.0000 C   0  0
   23.1460   -9.3950    0.0000 C   0  0
   23.3320  -11.5700    0.0000 N   0  0
   21.0200   -9.8900    0.0000 O   0  0
    9.6650  -12.5140    0.0000 C   0  0
    8.9510  -12.1010    0.0000 C   0  0
    8.9510  -11.2760    0.0000 C   0  0
    8.2360  -10.8640    0.0000 C   0  0
    8.2360  -10.0380    0.0000 C   0  0
    7.5220   -9.6260    0.0000 C   0  0
    7.5220   -8.8010    0.0000 C   0  0
    6.8070   -8.3880    0.0000 C   0  0
    6.8070   -7.5640    0.0000 C   0  0
    7.5220   -7.1510    0.0000 C   0  0
    8.2360   -7.5640    0.0000 C   0  0
    8.9510   -7.1510    0.0000 C   0  0
    9.6650   -7.5640    0.0000 C   0  0
   10.3800   -7.1510    0.0000 C   0  0
   11.0940   -7.5640    0.0000 C   0  0
   11.8080   -7.1510    0.0000 C   0  0
   12.5230   -7.5640    0.0000 C   0  0
   13.2370   -7.1510    0.0000 C   0  0
   13.2370   -6.3260    0.0000 O   0  0
   14.6660  -12.1010    0.0000 C   0  0
   14.6660  -11.2760    0.0000 C   0  0
   15.3810  -10.8640    0.0000 C   0  0
   16.0950  -11.2760    0.0000 C   0  0
   16.8100  -10.8640    0.0000 C   0  0
   17.5240  -11.2760    0.0000 C   0  0
   17.5240  -12.1010    0.0000 C   0  0
   16.8100  -12.5140    0.0000 C   0  0
   16.8100  -13.3380    0.0000 C   0  0
   16.0950  -13.7510    0.0000 C   0  0
   15.3810  -13.3380    0.0000 C   0  0
   14.6660  -13.7510    0.0000 C   0  0
   13.9520  -13.3380    0.0000 C   0  0
   13.9520  -12.5140    0.0000 C   0  0
   13.2370  -12.1010    0.0000 C   0  0
   13.2370  -11.2760    0.0000 C   0  0
   13.9520  -10.8640    0.0000 C   0  0
   13.9520  -10.0380    0.0000 C   0  0
   14.6660   -9.6260    0.0000 C   0  0
   14.6660   -8.8010    0.0000 C   0  0
   13.9520   -8.3880    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB06999

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13686

> <Molecular_Formula>
C50H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.529946

$$$$

  SciTegic01210910592D

 70 71  0  0  1  0            999 V2000
   17.6360    0.6220    0.0000 C   0  0
   17.6360    1.4470    0.0000 C   0  0  1  0  0  0
   16.9210    1.8590    0.0000 C   0  0
   18.3500    0.2090    0.0000 O   0  0
   16.2060    1.4470    0.0000 O   0  0
   18.3500    1.8590    0.0000 O   0  0
   18.3500   -0.6160    0.0000 P   0  0
   19.1750   -0.6160    0.0000 O   0  0
   18.3500   -1.4410    0.0000 O   0  0
   17.5250   -0.6160    0.0000 O   0  0
   19.0640   -1.8530    0.0000 P   0  0
   18.6520   -2.5680    0.0000 O   0  0
   19.7790   -2.2660    0.0000 O   0  0
   19.4770   -1.1390    0.0000 O   0  0
   20.5800   -4.3240    0.0000 C   0  0  2  0  0  0
   21.3870   -4.4950    0.0000 C   0  0
   21.7990   -3.7810    0.0000 C   0  0  1  0  0  0
   21.2470   -3.1680    0.0000 O   0  0
   20.4930   -3.5030    0.0000 C   0  0  2  0  0  0
   21.7220   -5.2490    0.0000 O   0  0
   19.9660   -4.8760    0.0000 O   0  0
   19.7790   -3.0910    0.0000 C   0  0
   23.9250   -4.2760    0.0000 N   0  0
   23.1040   -4.3620    0.0000 C   0  0
   24.2600   -3.5220    0.0000 C   0  0
   22.6200   -3.6950    0.0000 N   0  0
   23.7760   -2.8550    0.0000 C   0  0
   22.9550   -2.9410    0.0000 C   0  0
   25.0810   -3.4360    0.0000 N   0  0
   22.7690   -5.1160    0.0000 O   0  0
    6.2040   -3.5030    0.0000 C   0  0
    6.9180   -3.0910    0.0000 C   0  0
    6.9180   -2.2660    0.0000 C   0  0
    7.6330   -1.8530    0.0000 C   0  0
    7.6330   -1.0280    0.0000 C   0  0
    8.3470   -0.6160    0.0000 C   0  0
    8.3470    0.2090    0.0000 C   0  0
    9.0620    0.6220    0.0000 C   0  0
    9.0620    1.4470    0.0000 C   0  0
    9.7760    1.8590    0.0000 C   0  0
   10.4910    1.4470    0.0000 C   0  0
   11.2050    1.8590    0.0000 C   0  0
   11.9200    1.4470    0.0000 C   0  0
   12.6340    1.8590    0.0000 C   0  0
   13.3490    1.4470    0.0000 C   0  0
   14.0630    1.8590    0.0000 C   0  0
   14.7780    1.4470    0.0000 C   0  0
   15.4920    1.8590    0.0000 C   0  0
   15.4920    2.6840    0.0000 O   0  0
   21.2080   -0.6160    0.0000 C   0  0
   21.9220   -1.0280    0.0000 C   0  0
   21.9220   -1.8530    0.0000 C   0  0
   22.6370   -2.2660    0.0000 C   0  0
   23.3510   -1.8530    0.0000 C   0  0
   24.0660   -2.2660    0.0000 C   0  0
   24.7800   -1.8530    0.0000 C   0  0
   24.7800   -1.0280    0.0000 C   0  0
   25.4950   -0.6160    0.0000 C   0  0
   25.4950    0.2090    0.0000 C   0  0
   24.7800    0.6220    0.0000 C   0  0
   24.7800    1.4470    0.0000 C   0  0
   24.0660    1.8590    0.0000 C   0  0
   23.3510    1.4470    0.0000 C   0  0
   22.6370    1.8590    0.0000 C   0  0
   21.9220    1.4470    0.0000 C   0  0
   21.2080    1.8590    0.0000 C   0  0
   20.4930    1.4470    0.0000 C   0  0
   19.7790    1.8590    0.0000 C   0  0
   19.0640    1.4470    0.0000 C   0  0
   19.0640    0.6220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 69  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  1
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  1
 18 19  1  0
 19 22  1  1
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07000

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13687

> <Molecular_Formula>
C50H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.529946

$$$$

  SciTegic01210910592D

 72 73  0  0  1  0            999 V2000
   14.2590   -1.9340    0.0000 C   0  0
   14.2590   -2.7590    0.0000 C   0  0  1  0  0  0
   13.5450   -3.1720    0.0000 C   0  0
   14.9740   -1.5220    0.0000 O   0  0
   12.8300   -2.7590    0.0000 O   0  0
   14.9740   -3.1720    0.0000 O   0  0
   14.9740   -0.6970    0.0000 P   0  0
   14.1490   -0.6970    0.0000 O   0  0
   14.9740    0.1280    0.0000 O   0  0
   15.7990   -0.6970    0.0000 O   0  0
   15.6880    0.5410    0.0000 P   0  0
   16.1010   -0.1740    0.0000 O   0  0
   16.4030    0.9530    0.0000 O   0  0
   15.2760    1.2550    0.0000 O   0  0
   17.2040    3.0110    0.0000 C   0  0  2  0  0  0
   18.0100    3.1830    0.0000 C   0  0
   18.4230    2.4680    0.0000 C   0  0  1  0  0  0
   17.8710    1.8550    0.0000 O   0  0
   17.1170    2.1910    0.0000 C   0  0  2  0  0  0
   18.3460    3.9360    0.0000 O   0  0
   16.5900    3.5630    0.0000 O   0  0
   16.4030    1.7780    0.0000 C   0  0
   20.4000    1.5420    0.0000 N   0  0
   19.5790    1.6280    0.0000 C   0  0
   20.8840    2.2100    0.0000 C   0  0
   19.2440    2.3820    0.0000 N   0  0
   20.5490    2.9630    0.0000 C   0  0
   19.7280    3.0500    0.0000 C   0  0
   21.7050    2.1240    0.0000 N   0  0
   19.0940    0.9610    0.0000 O   0  0
   11.4020   -5.2340    0.0000 C   0  0
   11.4020   -4.4090    0.0000 C   0  0
   10.6870   -3.9970    0.0000 C   0  0
    9.9730   -4.4090    0.0000 C   0  0
    9.2580   -3.9970    0.0000 C   0  0
    8.5440   -4.4090    0.0000 C   0  0
    7.8290   -3.9970    0.0000 C   0  0
    7.1150   -4.4090    0.0000 C   0  0
    6.4000   -3.9970    0.0000 C   0  0
    6.4000   -3.1720    0.0000 C   0  0
    7.1150   -2.7590    0.0000 C   0  0
    7.8290   -3.1720    0.0000 C   0  0
    8.5440   -2.7590    0.0000 C   0  0
    9.2580   -3.1720    0.0000 C   0  0
    9.9730   -2.7590    0.0000 C   0  0
   10.6870   -3.1720    0.0000 C   0  0
   11.4020   -2.7590    0.0000 C   0  0
   12.1160   -3.1720    0.0000 C   0  0
   12.1160   -3.9970    0.0000 O   0  0
   19.9750   -1.9340    0.0000 C   0  0
   20.6900   -1.5220    0.0000 C   0  0
   20.6900   -0.6970    0.0000 C   0  0
   21.4040   -0.2840    0.0000 C   0  0
   21.4040    0.5410    0.0000 C   0  0
   22.1190    0.9530    0.0000 C   0  0
   22.8330    0.5410    0.0000 C   0  0
   22.8330   -0.2840    0.0000 C   0  0
   23.5480   -0.6970    0.0000 C   0  0
   23.5480   -1.5220    0.0000 C   0  0
   22.8330   -1.9340    0.0000 C   0  0
   22.8330   -2.7590    0.0000 C   0  0
   22.1190   -3.1720    0.0000 C   0  0
   21.4040   -2.7590    0.0000 C   0  0
   20.6900   -3.1720    0.0000 C   0  0
   19.9750   -2.7590    0.0000 C   0  0
   19.2610   -3.1720    0.0000 C   0  0
   18.5460   -2.7590    0.0000 C   0  0
   17.8320   -3.1720    0.0000 C   0  0
   17.1170   -2.7590    0.0000 C   0  0
   16.4030   -3.1720    0.0000 C   0  0
   15.6880   -2.7590    0.0000 C   0  0
   15.6880   -1.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 71  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB07001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13688

> <Molecular_Formula>
C52H89N3O15P2

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.576896

$$$$

  SciTegic01210910592D

 72 73  0  0  1  0            999 V2000
   15.5830   -7.6670    0.0000 C   0  0
   14.8690   -8.0800    0.0000 C   0  0  1  0  0  0
   14.1540   -7.6670    0.0000 C   0  0
   16.2980   -8.0800    0.0000 O   0  0
   13.4400   -8.0800    0.0000 O   0  0
   14.8690   -8.9050    0.0000 O   0  0
   17.0120   -7.6670    0.0000 P   0  0
   17.4250   -8.3820    0.0000 O   0  0
   17.7270   -7.2550    0.0000 O   0  0
   16.6000   -6.9530    0.0000 O   0  0
   18.4410   -7.6670    0.0000 P   0  0
   18.0290   -8.3820    0.0000 O   0  0
   19.1560   -8.0800    0.0000 O   0  0
   18.8540   -6.9530    0.0000 O   0  0
   21.3380   -7.7440    0.0000 C   0  0  2  0  0  0
   21.8900   -8.3570    0.0000 C   0  0
   21.4780   -9.0720    0.0000 C   0  0  1  0  0  0
   20.6710   -8.9000    0.0000 O   0  0
   20.5850   -8.0800    0.0000 C   0  0  2  0  0  0
   22.7110   -8.2710    0.0000 O   0  0
   21.5100   -6.9370    0.0000 O   0  0
   19.8700   -7.6670    0.0000 C   0  0
   21.6640  -11.2460    0.0000 N   0  0
   21.3280  -10.4930    0.0000 C   0  0
   22.4840  -11.3330    0.0000 C   0  0
   21.8130   -9.8250    0.0000 N   0  0
   22.9690  -10.6650    0.0000 C   0  0
   22.6340   -9.9120    0.0000 C   0  0
   22.8200  -12.0860    0.0000 N   0  0
   20.5080  -10.4060    0.0000 O   0  0
    1.2940   -9.3170    0.0000 C   0  0
    2.0080   -8.9050    0.0000 C   0  0
    2.7230   -9.3170    0.0000 C   0  0
    3.4370   -8.9050    0.0000 C   0  0
    4.1520   -9.3170    0.0000 C   0  0
    4.8660   -8.9050    0.0000 C   0  0
    5.5810   -9.3170    0.0000 C   0  0
    6.2950   -8.9050    0.0000 C   0  0
    6.2950   -8.0800    0.0000 C   0  0
    7.0100   -7.6670    0.0000 C   0  0
    7.7240   -8.0800    0.0000 C   0  0
    8.4390   -7.6670    0.0000 C   0  0
    9.1530   -8.0800    0.0000 C   0  0
    9.8680   -7.6670    0.0000 C   0  0
   10.5820   -8.0800    0.0000 C   0  0
   11.2960   -7.6670    0.0000 C   0  0
   12.0110   -8.0800    0.0000 C   0  0
   12.7250   -7.6670    0.0000 C   0  0
   12.7250   -6.8420    0.0000 O   0  0
   21.2990  -15.0920    0.0000 C   0  0
   22.0140  -15.5050    0.0000 C   0  0
   22.7280  -15.0920    0.0000 C   0  0
   22.7280  -14.2670    0.0000 C   0  0
   22.0140  -13.8550    0.0000 C   0  0
   22.0140  -13.0300    0.0000 C   0  0
   21.2990  -12.6170    0.0000 C   0  0
   20.5850  -13.0300    0.0000 C   0  0
   20.5850  -13.8550    0.0000 C   0  0
   19.8700  -14.2670    0.0000 C   0  0
   19.1560  -13.8550    0.0000 C   0  0
   18.4410  -14.2670    0.0000 C   0  0
   17.7270  -13.8550    0.0000 C   0  0
   17.7270  -13.0300    0.0000 C   0  0
   18.4410  -12.6170    0.0000 C   0  0
   18.4410  -11.7920    0.0000 C   0  0
   17.7270  -11.3800    0.0000 C   0  0
   17.0120  -11.7920    0.0000 C   0  0
   16.2980  -11.3800    0.0000 C   0  0
   16.2980  -10.5550    0.0000 C   0  0
   15.5830  -10.1420    0.0000 C   0  0
   15.5830   -9.3170    0.0000 C   0  0
   16.2980   -8.9050    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 71  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 13 22  1  0
 15 16  1  0
 15 19  1  0
 15 21  1  6
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 26  1  6
 18 19  1  0
 19 22  1  6
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
M  END
> <Synonyms>
CDP-DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB07002

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CDP-DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13689

> <Molecular_Formula>
C52H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.529946

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   14.5870   -9.7550    0.0000 C   0  0
   14.6740   -8.9340    0.0000 C   0  0
   15.3880   -8.5220    0.0000 C   0  0
   13.7800   -9.9260    0.0000 O   0  0
   16.1020   -8.9340    0.0000 O   0  0
   13.9200   -8.5990    0.0000 O   0  0
   13.3680   -9.2120    0.0000 P   0  0
   12.6950   -8.7340    0.0000 O   0  0
   12.6110   -9.5390    0.0000 O   0  0
   27.5340   -8.9340    0.0000 C   0  0
   26.8200   -8.5220    0.0000 C   0  0
   26.1050   -8.9340    0.0000 C   0  0
   25.3910   -8.5220    0.0000 C   0  0
   24.6760   -8.9340    0.0000 C   0  0
   23.9620   -8.5220    0.0000 C   0  0
   23.2470   -8.9340    0.0000 C   0  0
   22.5330   -8.5220    0.0000 C   0  0
   21.8180   -8.9340    0.0000 C   0  0
   21.1040   -8.5220    0.0000 C   0  0
   20.3890   -8.9340    0.0000 C   0  0
   19.6750   -8.5220    0.0000 C   0  0
   18.9600   -8.9340    0.0000 C   0  0
   18.2460   -8.5220    0.0000 C   0  0
   17.5310   -8.9340    0.0000 C   0  0
   16.8170   -8.5220    0.0000 C   0  0
   16.8170   -7.6970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 25  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
M  END
> <Synonyms>
CPA(16:0/0:0)

> <Source_Id>
HMDB07003

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CPA(16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC1COP(=O)(O)O1

> <MMDid>
13690

> <Molecular_Formula>
C19H37O6P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.232777

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
   14.0480   -9.1080    0.0000 C   0  0
   14.1340   -8.2880    0.0000 C   0  0
   14.8490   -7.8750    0.0000 C   0  0
   13.2410   -9.2800    0.0000 O   0  0
   15.5630   -8.2880    0.0000 O   0  0
   13.3810   -7.9520    0.0000 O   0  0
   12.8280   -8.5650    0.0000 P   0  0
   12.1560   -8.0870    0.0000 O   0  0
   12.0710   -8.8930    0.0000 O   0  0
   28.4240   -8.2880    0.0000 C   0  0
   27.7090   -7.8750    0.0000 C   0  0
   26.9950   -8.2880    0.0000 C   0  0
   26.2800   -7.8750    0.0000 C   0  0
   25.5660   -8.2880    0.0000 C   0  0
   24.8510   -7.8750    0.0000 C   0  0
   24.1370   -8.2880    0.0000 C   0  0
   23.4220   -7.8750    0.0000 C   0  0
   22.7080   -8.2880    0.0000 C   0  0
   21.9930   -7.8750    0.0000 C   0  0
   21.2790   -8.2880    0.0000 C   0  0
   20.5640   -7.8750    0.0000 C   0  0
   19.8500   -8.2880    0.0000 C   0  0
   19.1360   -7.8750    0.0000 C   0  0
   18.4210   -8.2880    0.0000 C   0  0
   17.7070   -7.8750    0.0000 C   0  0
   16.9920   -8.2880    0.0000 C   0  0
   16.2780   -7.8750    0.0000 C   0  0
   16.2780   -7.0500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Synonyms>
CPA(18:0/0:0)

> <Source_Id>
HMDB07004

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CPA(18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC1COP(=O)(O)O1

> <MMDid>
13691

> <Molecular_Formula>
C21H41O6P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.264077

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    8.8340  -10.8800    0.0000 C   0  0
    9.5870  -10.5450    0.0000 C   0  0
   10.3020  -10.9570    0.0000 C   0  0
    8.2810  -10.2670    0.0000 O   0  0
   11.0160  -10.5450    0.0000 O   0  0
    9.5010   -9.7240    0.0000 O   0  0
    8.6940   -9.5530    0.0000 P   0  0
    8.7720   -8.7320    0.0000 O   0  0
    8.0320   -9.0610    0.0000 O   0  0
   17.4460   -6.8320    0.0000 C   0  0
   18.1610   -7.2450    0.0000 C   0  0
   18.1610   -8.0700    0.0000 C   0  0
   18.8750   -8.4820    0.0000 C   0  0
   18.8750   -9.3070    0.0000 C   0  0
   19.5900   -9.7200    0.0000 C   0  0
   19.5900  -10.5450    0.0000 C   0  0
   18.8750  -10.9570    0.0000 C   0  0
   18.1610  -10.5450    0.0000 C   0  0
   17.4460  -10.9570    0.0000 C   0  0
   16.7320  -10.5450    0.0000 C   0  0
   16.0170  -10.9570    0.0000 C   0  0
   15.3030  -10.5450    0.0000 C   0  0
   14.5880  -10.9570    0.0000 C   0  0
   13.8740  -10.5450    0.0000 C   0  0
   13.1600  -10.9570    0.0000 C   0  0
   12.4450  -10.5450    0.0000 C   0  0
   11.7310  -10.9570    0.0000 C   0  0
   11.7310  -11.7820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Synonyms>
CPA(18:1(11Z)/0:0)

> <Source_Id>
HMDB07005

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CPA(18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OCC1COP(=O)(O)O1

> <MMDid>
13692

> <Molecular_Formula>
C21H39O6P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.248427

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    9.0140  -11.5190    0.0000 C   0  0
    9.7680  -11.1830    0.0000 C   0  0
   10.4820  -11.5960    0.0000 C   0  0
    8.4620  -10.9060    0.0000 O   0  0
   11.1970  -11.1830    0.0000 O   0  0
    9.6820  -10.3630    0.0000 O   0  0
    8.8740  -10.1910    0.0000 P   0  0
    8.9520   -9.3700    0.0000 O   0  0
    8.2120   -9.6990    0.0000 O   0  0
   15.4840   -6.2330    0.0000 C   0  0
   16.1980   -6.6460    0.0000 C   0  0
   16.1980   -7.4710    0.0000 C   0  0
   16.9120   -7.8830    0.0000 C   0  0
   16.9120   -8.7080    0.0000 C   0  0
   17.6270   -9.1210    0.0000 C   0  0
   17.6270   -9.9460    0.0000 C   0  0
   18.3410  -10.3580    0.0000 C   0  0
   18.3410  -11.1830    0.0000 C   0  0
   17.6270  -11.5960    0.0000 C   0  0
   16.9120  -11.1830    0.0000 C   0  0
   16.1980  -11.5960    0.0000 C   0  0
   15.4840  -11.1830    0.0000 C   0  0
   14.7690  -11.5960    0.0000 C   0  0
   14.0550  -11.1830    0.0000 C   0  0
   13.3400  -11.5960    0.0000 C   0  0
   12.6260  -11.1830    0.0000 C   0  0
   11.9110  -11.5960    0.0000 C   0  0
   11.9110  -12.4210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Synonyms>
CPA(18:1(9Z)/0:0)

> <Source_Id>
HMDB07006

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CPA(18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC1COP(=O)(O)O1

> <MMDid>
13693

> <Molecular_Formula>
C21H39O6P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.248427

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    9.0400  -11.1850    0.0000 C   0  0
    9.7940  -10.8500    0.0000 C   0  0
   10.5080  -11.2620    0.0000 C   0  0
    8.4880  -10.5720    0.0000 O   0  0
   11.2220  -10.8500    0.0000 O   0  0
    9.7070  -10.0290    0.0000 O   0  0
    8.9000   -9.8580    0.0000 P   0  0
    8.9780   -9.0360    0.0000 O   0  0
    8.2380   -9.3660    0.0000 O   0  0
   15.5090   -8.3750    0.0000 C   0  0
   16.2240   -8.7870    0.0000 C   0  0
   16.9380   -8.3750    0.0000 C   0  0
   17.6530   -8.7870    0.0000 C   0  0
   18.3670   -8.3750    0.0000 C   0  0
   19.0820   -8.7870    0.0000 C   0  0
   19.0820   -9.6120    0.0000 C   0  0
   18.3670  -10.0250    0.0000 C   0  0
   18.3670  -10.8500    0.0000 C   0  0
   17.6530  -11.2620    0.0000 C   0  0
   16.9380  -10.8500    0.0000 C   0  0
   16.2240  -11.2620    0.0000 C   0  0
   15.5090  -10.8500    0.0000 C   0  0
   14.7950  -11.2620    0.0000 C   0  0
   14.0800  -10.8500    0.0000 C   0  0
   13.3660  -11.2620    0.0000 C   0  0
   12.6510  -10.8500    0.0000 C   0  0
   11.9370  -11.2620    0.0000 C   0  0
   11.9370  -12.0870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Synonyms>
CPA(18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07007

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CPA(18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1COP(=O)(O)O1

> <MMDid>
13694

> <Molecular_Formula>
C21H37O6P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.232777

$$$$

  SciTegic01210910592D

 36 35  0  0  1  0            999 V2000
   13.6660    1.2050    0.0000 C   0  0
   13.6660    0.3800    0.0000 C   0  0  1  0  0  0
   12.9510   -0.0320    0.0000 C   0  0
   14.3800    1.6180    0.0000 O   0  0
   12.2370    0.3800    0.0000 O   0  0
   14.3800   -0.0320    0.0000 O   0  0
   24.3830   -0.0320    0.0000 C   0  0
   23.6680    0.3800    0.0000 C   0  0
   22.9540   -0.0320    0.0000 C   0  0
   22.2390    0.3800    0.0000 C   0  0
   21.5250   -0.0320    0.0000 C   0  0
   20.8100    0.3800    0.0000 C   0  0
   20.0960   -0.0320    0.0000 C   0  0
   19.3810    0.3800    0.0000 C   0  0
   18.6670   -0.0320    0.0000 C   0  0
   17.9520    0.3800    0.0000 C   0  0
   17.2380   -0.0320    0.0000 C   0  0
   16.5230    0.3800    0.0000 C   0  0
   15.8090   -0.0320    0.0000 C   0  0
   15.0940    0.3800    0.0000 C   0  0
   15.0940    1.2050    0.0000 O   0  0
    2.2340    0.3800    0.0000 C   0  0
    2.9480   -0.0320    0.0000 C   0  0
    3.6630    0.3800    0.0000 C   0  0
    4.3770   -0.0320    0.0000 C   0  0
    5.0920    0.3800    0.0000 C   0  0
    5.8060   -0.0320    0.0000 C   0  0
    6.5210    0.3800    0.0000 C   0  0
    7.2350   -0.0320    0.0000 C   0  0
    7.9500    0.3800    0.0000 C   0  0
    8.6640   -0.0320    0.0000 C   0  0
    9.3790    0.3800    0.0000 C   0  0
   10.0930   -0.0320    0.0000 C   0  0
   10.8080    0.3800    0.0000 C   0  0
   11.5220   -0.0320    0.0000 C   0  0
   11.5220   -0.8570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 35  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
DG(14:0/14:0/0:0)

> <Source_Id>
HMDB07008

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
13695

> <Molecular_Formula>
C31H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.444075

$$$$

  SciTegic01210910592D

 36 35  0  0  1  0            999 V2000
   36.6020   -0.7710    0.0000 C   0  0
   36.6020    0.0540    0.0000 C   0  0  1  0  0  0
   35.8870    0.4670    0.0000 C   0  0
   37.3160   -1.1830    0.0000 O   0  0
   35.1730    0.0540    0.0000 O   0  0
   37.3160    0.4670    0.0000 O   0  0
   25.1700    0.0540    0.0000 C   0  0
   25.8850    0.4670    0.0000 C   0  0
   26.5990    0.0540    0.0000 C   0  0
   27.3140    0.4670    0.0000 C   0  0
   28.0280    0.0540    0.0000 C   0  0
   28.7430    0.4670    0.0000 C   0  0
   29.4570    0.0540    0.0000 C   0  0
   30.1720    0.4670    0.0000 C   0  0
   30.8860    0.0540    0.0000 C   0  0
   31.6000    0.4670    0.0000 C   0  0
   32.3150    0.0540    0.0000 C   0  0
   33.0290    0.4670    0.0000 C   0  0
   33.7440    0.0540    0.0000 C   0  0
   34.4580    0.4670    0.0000 C   0  0
   34.4580    1.2920    0.0000 O   0  0
   43.0320    2.9420    0.0000 C   0  0
   43.7460    2.5290    0.0000 C   0  0
   43.7460    1.7040    0.0000 C   0  0
   44.4610    1.2920    0.0000 C   0  0
   44.4610    0.4670    0.0000 C   0  0
   43.7460    0.0540    0.0000 C   0  0
   43.0320    0.4670    0.0000 C   0  0
   42.3180    0.0540    0.0000 C   0  0
   41.6030    0.4670    0.0000 C   0  0
   40.8890    0.0540    0.0000 C   0  0
   40.1740    0.4670    0.0000 C   0  0
   39.4600    0.0540    0.0000 C   0  0
   38.7450    0.4670    0.0000 C   0  0
   38.0310    0.0540    0.0000 C   0  0
   38.0310   -0.7710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
DG(14:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07009

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13696

> <Molecular_Formula>
C31H58O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.428425

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   31.9420   -0.7280    0.0000 C   0  0
   31.9420    0.0970    0.0000 C   0  0  1  0  0  0
   31.2280    0.5090    0.0000 C   0  0
   32.6570   -1.1410    0.0000 O   0  0
   30.5140    0.0970    0.0000 O   0  0
   32.6570    0.5090    0.0000 O   0  0
   20.5110    0.0970    0.0000 C   0  0
   21.2260    0.5090    0.0000 C   0  0
   21.9400    0.0970    0.0000 C   0  0
   22.6540    0.5090    0.0000 C   0  0
   23.3690    0.0970    0.0000 C   0  0
   24.0830    0.5090    0.0000 C   0  0
   24.7980    0.0970    0.0000 C   0  0
   25.5120    0.5090    0.0000 C   0  0
   26.2270    0.0970    0.0000 C   0  0
   26.9410    0.5090    0.0000 C   0  0
   27.6560    0.0970    0.0000 C   0  0
   28.3700    0.5090    0.0000 C   0  0
   29.0850    0.0970    0.0000 C   0  0
   29.7990    0.5090    0.0000 C   0  0
   29.7990    1.3340    0.0000 O   0  0
   43.3740    0.0970    0.0000 C   0  0
   42.6600    0.5090    0.0000 C   0  0
   41.9450    0.0970    0.0000 C   0  0
   41.2310    0.5090    0.0000 C   0  0
   40.5160    0.0970    0.0000 C   0  0
   39.8020    0.5090    0.0000 C   0  0
   39.0870    0.0970    0.0000 C   0  0
   38.3730    0.5090    0.0000 C   0  0
   37.6580    0.0970    0.0000 C   0  0
   36.9440    0.5090    0.0000 C   0  0
   36.2290    0.0970    0.0000 C   0  0
   35.5150    0.5090    0.0000 C   0  0
   34.8000    0.0970    0.0000 C   0  0
   34.0860    0.5090    0.0000 C   0  0
   33.3720    0.0970    0.0000 C   0  0
   33.3720   -0.7280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 36  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  END
> <Synonyms>
DG(14:0/15:0/0:0)

> <Source_Id>
HMDB07010

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC

> <MMDid>
13697

> <Molecular_Formula>
C32H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.459725

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   30.4890   -9.1040    0.0000 C   0  0
   30.4890   -9.9290    0.0000 C   0  0  1  0  0  0
   29.7750  -10.3420    0.0000 C   0  0
   31.2040   -8.6920    0.0000 O   0  0
   29.0600   -9.9290    0.0000 O   0  0
   31.2040  -10.3420    0.0000 O   0  0
   19.0580   -9.9290    0.0000 C   0  0
   19.7720  -10.3420    0.0000 C   0  0
   20.4870   -9.9290    0.0000 C   0  0
   21.2010  -10.3420    0.0000 C   0  0
   21.9160   -9.9290    0.0000 C   0  0
   22.6300  -10.3420    0.0000 C   0  0
   23.3450   -9.9290    0.0000 C   0  0
   24.0590  -10.3420    0.0000 C   0  0
   24.7740   -9.9290    0.0000 C   0  0
   25.4880  -10.3420    0.0000 C   0  0
   26.2020   -9.9290    0.0000 C   0  0
   26.9170  -10.3420    0.0000 C   0  0
   27.6320   -9.9290    0.0000 C   0  0
   28.3460  -10.3420    0.0000 C   0  0
   28.3460  -11.1670    0.0000 O   0  0
   42.6350  -10.3420    0.0000 C   0  0
   41.9210   -9.9290    0.0000 C   0  0
   41.2060  -10.3420    0.0000 C   0  0
   40.4920   -9.9290    0.0000 C   0  0
   39.7780  -10.3420    0.0000 C   0  0
   39.0630   -9.9290    0.0000 C   0  0
   38.3480  -10.3420    0.0000 C   0  0
   37.6340   -9.9290    0.0000 C   0  0
   36.9200  -10.3420    0.0000 C   0  0
   36.2050   -9.9290    0.0000 C   0  0
   35.4910  -10.3420    0.0000 C   0  0
   34.7760   -9.9290    0.0000 C   0  0
   34.0620  -10.3420    0.0000 C   0  0
   33.3470   -9.9290    0.0000 C   0  0
   32.6330  -10.3420    0.0000 C   0  0
   31.9180   -9.9290    0.0000 C   0  0
   31.9180   -9.1040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(14:0/16:0/0:0)

> <Source_Id>
HMDB07011

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC

> <MMDid>
13698

> <Molecular_Formula>
C33H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.475375

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   36.4600   -0.4740    0.0000 C   0  0
   36.4600    0.3500    0.0000 C   0  0  1  0  0  0
   35.7450    0.7630    0.0000 C   0  0
   37.1740   -0.8870    0.0000 O   0  0
   35.0310    0.3500    0.0000 O   0  0
   37.1740    0.7630    0.0000 O   0  0
   25.0280    0.3500    0.0000 C   0  0
   25.7430    0.7630    0.0000 C   0  0
   26.4570    0.3500    0.0000 C   0  0
   27.1720    0.7630    0.0000 C   0  0
   27.8860    0.3500    0.0000 C   0  0
   28.6010    0.7630    0.0000 C   0  0
   29.3150    0.3500    0.0000 C   0  0
   30.0300    0.7630    0.0000 C   0  0
   30.7440    0.3500    0.0000 C   0  0
   31.4580    0.7630    0.0000 C   0  0
   32.1730    0.3500    0.0000 C   0  0
   32.8880    0.7630    0.0000 C   0  0
   33.6020    0.3500    0.0000 C   0  0
   34.3160    0.7630    0.0000 C   0  0
   34.3160    1.5880    0.0000 O   0  0
   42.1760    4.4760    0.0000 C   0  0
   42.8900    4.0630    0.0000 C   0  0
   42.8900    3.2380    0.0000 C   0  0
   43.6040    2.8260    0.0000 C   0  0
   43.6040    2.0010    0.0000 C   0  0
   44.3190    1.5880    0.0000 C   0  0
   44.3190    0.7630    0.0000 C   0  0
   43.6040    0.3500    0.0000 C   0  0
   42.8900    0.7630    0.0000 C   0  0
   42.1760    0.3500    0.0000 C   0  0
   41.4610    0.7630    0.0000 C   0  0
   40.7470    0.3500    0.0000 C   0  0
   40.0320    0.7630    0.0000 C   0  0
   39.3180    0.3500    0.0000 C   0  0
   38.6030    0.7630    0.0000 C   0  0
   37.8890    0.3500    0.0000 C   0  0
   37.8890   -0.4740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(14:0/16:1(9Z)/0:0)

> <Source_Id>
HMDB07012

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13699

> <Molecular_Formula>
C33H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.459725

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   30.6510   -9.4510    0.0000 C   0  0
   30.6510  -10.2760    0.0000 C   0  0  1  0  0  0
   29.9370  -10.6880    0.0000 C   0  0
   31.3660   -9.0380    0.0000 O   0  0
   29.2220  -10.2760    0.0000 O   0  0
   31.3660  -10.6880    0.0000 O   0  0
   19.2200  -10.2760    0.0000 C   0  0
   19.9340  -10.6880    0.0000 C   0  0
   20.6490  -10.2760    0.0000 C   0  0
   21.3630  -10.6880    0.0000 C   0  0
   22.0780  -10.2760    0.0000 C   0  0
   22.7920  -10.6880    0.0000 C   0  0
   23.5070  -10.2760    0.0000 C   0  0
   24.2210  -10.6880    0.0000 C   0  0
   24.9360  -10.2760    0.0000 C   0  0
   25.6500  -10.6880    0.0000 C   0  0
   26.3650  -10.2760    0.0000 C   0  0
   27.0790  -10.6880    0.0000 C   0  0
   27.7940  -10.2760    0.0000 C   0  0
   28.5080  -10.6880    0.0000 C   0  0
   28.5080  -11.5130    0.0000 O   0  0
   44.2260  -10.6880    0.0000 C   0  0
   43.5120  -10.2760    0.0000 C   0  0
   42.7970  -10.6880    0.0000 C   0  0
   42.0830  -10.2760    0.0000 C   0  0
   41.3680  -10.6880    0.0000 C   0  0
   40.6540  -10.2760    0.0000 C   0  0
   39.9400  -10.6880    0.0000 C   0  0
   39.2250  -10.2760    0.0000 C   0  0
   38.5110  -10.6880    0.0000 C   0  0
   37.7960  -10.2760    0.0000 C   0  0
   37.0820  -10.6880    0.0000 C   0  0
   36.3670  -10.2760    0.0000 C   0  0
   35.6530  -10.6880    0.0000 C   0  0
   34.9380  -10.2760    0.0000 C   0  0
   34.2240  -10.6880    0.0000 C   0  0
   33.5090  -10.2760    0.0000 C   0  0
   32.7950  -10.6880    0.0000 C   0  0
   32.0800  -10.2760    0.0000 C   0  0
   32.0800   -9.4510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:0/0:0)

> <Source_Id>
HMDB07013

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC

> <MMDid>
13700

> <Molecular_Formula>
C35H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.506675

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   36.6540   -0.1900    0.0000 C   0  0
   36.6540    0.6350    0.0000 C   0  0  1  0  0  0
   35.9400    1.0480    0.0000 C   0  0
   37.3690   -0.6020    0.0000 O   0  0
   35.2250    0.6350    0.0000 O   0  0
   37.3690    1.0480    0.0000 O   0  0
   25.2230    0.6350    0.0000 C   0  0
   25.9370    1.0480    0.0000 C   0  0
   26.6520    0.6350    0.0000 C   0  0
   27.3660    1.0480    0.0000 C   0  0
   28.0810    0.6350    0.0000 C   0  0
   28.7950    1.0480    0.0000 C   0  0
   29.5100    0.6350    0.0000 C   0  0
   30.2240    1.0480    0.0000 C   0  0
   30.9390    0.6350    0.0000 C   0  0
   31.6530    1.0480    0.0000 C   0  0
   32.3680    0.6350    0.0000 C   0  0
   33.0820    1.0480    0.0000 C   0  0
   33.7960    0.6350    0.0000 C   0  0
   34.5110    1.0480    0.0000 C   0  0
   34.5110    1.8730    0.0000 O   0  0
   43.7990    4.7600    0.0000 C   0  0
   44.5140    4.3480    0.0000 C   0  0
   44.5140    3.5230    0.0000 C   0  0
   45.2280    3.1100    0.0000 C   0  0
   45.2280    2.2850    0.0000 C   0  0
   45.9420    1.8730    0.0000 C   0  0
   45.9420    1.0480    0.0000 C   0  0
   45.2280    0.6350    0.0000 C   0  0
   44.5140    1.0480    0.0000 C   0  0
   43.7990    0.6350    0.0000 C   0  0
   43.0850    1.0480    0.0000 C   0  0
   42.3700    0.6350    0.0000 C   0  0
   41.6560    1.0480    0.0000 C   0  0
   40.9410    0.6350    0.0000 C   0  0
   40.2270    1.0480    0.0000 C   0  0
   39.5120    0.6350    0.0000 C   0  0
   38.7980    1.0480    0.0000 C   0  0
   38.0830    0.6350    0.0000 C   0  0
   38.0830   -0.1900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:1(11Z)/0:0)

> <Source_Id>
HMDB07014

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13701

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   36.2020   -0.1720    0.0000 C   0  0
   36.2020    0.6520    0.0000 C   0  0  1  0  0  0
   35.4870    1.0650    0.0000 C   0  0
   36.9160   -0.5850    0.0000 O   0  0
   34.7730    0.6520    0.0000 O   0  0
   36.9160    1.0650    0.0000 O   0  0
   24.7700    0.6520    0.0000 C   0  0
   25.4850    1.0650    0.0000 C   0  0
   26.1990    0.6520    0.0000 C   0  0
   26.9140    1.0650    0.0000 C   0  0
   27.6280    0.6520    0.0000 C   0  0
   28.3420    1.0650    0.0000 C   0  0
   29.0570    0.6520    0.0000 C   0  0
   29.7710    1.0650    0.0000 C   0  0
   30.4860    0.6520    0.0000 C   0  0
   31.2000    1.0650    0.0000 C   0  0
   31.9150    0.6520    0.0000 C   0  0
   32.6290    1.0650    0.0000 C   0  0
   33.3440    0.6520    0.0000 C   0  0
   34.0580    1.0650    0.0000 C   0  0
   34.0580    1.8900    0.0000 O   0  0
   41.2030    6.0150    0.0000 C   0  0
   41.9170    5.6020    0.0000 C   0  0
   41.9170    4.7780    0.0000 C   0  0
   42.6320    4.3650    0.0000 C   0  0
   42.6320    3.5400    0.0000 C   0  0
   43.3460    3.1280    0.0000 C   0  0
   43.3460    2.3020    0.0000 C   0  0
   44.0610    1.8900    0.0000 C   0  0
   44.0610    1.0650    0.0000 C   0  0
   43.3460    0.6520    0.0000 C   0  0
   42.6320    1.0650    0.0000 C   0  0
   41.9170    0.6520    0.0000 C   0  0
   41.2030    1.0650    0.0000 C   0  0
   40.4880    0.6520    0.0000 C   0  0
   39.7740    1.0650    0.0000 C   0  0
   39.0600    0.6520    0.0000 C   0  0
   38.3450    1.0650    0.0000 C   0  0
   37.6310    0.6520    0.0000 C   0  0
   37.6310   -0.1720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:1(9Z)/0:0)

> <Source_Id>
HMDB07015

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13702

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   36.4130   -0.2600    0.0000 C   0  0
   36.4130    0.5650    0.0000 C   0  0  1  0  0  0
   35.6980    0.9780    0.0000 C   0  0
   37.1270   -0.6720    0.0000 O   0  0
   34.9840    0.5650    0.0000 O   0  0
   37.1270    0.9780    0.0000 O   0  0
   24.9810    0.5650    0.0000 C   0  0
   25.6960    0.9780    0.0000 C   0  0
   26.4100    0.5650    0.0000 C   0  0
   27.1250    0.9780    0.0000 C   0  0
   27.8390    0.5650    0.0000 C   0  0
   28.5540    0.9780    0.0000 C   0  0
   29.2680    0.5650    0.0000 C   0  0
   29.9830    0.9780    0.0000 C   0  0
   30.6970    0.5650    0.0000 C   0  0
   31.4120    0.9780    0.0000 C   0  0
   32.1260    0.5650    0.0000 C   0  0
   32.8410    0.9780    0.0000 C   0  0
   33.5550    0.5650    0.0000 C   0  0
   34.2700    0.9780    0.0000 C   0  0
   34.2700    1.8030    0.0000 O   0  0
   41.4140    3.4530    0.0000 C   0  0
   42.1290    3.0400    0.0000 C   0  0
   42.8430    3.4530    0.0000 C   0  0
   43.5580    3.0400    0.0000 C   0  0
   44.2720    3.4530    0.0000 C   0  0
   44.9870    3.0400    0.0000 C   0  0
   44.9870    2.2150    0.0000 C   0  0
   44.2720    1.8030    0.0000 C   0  0
   44.2720    0.9780    0.0000 C   0  0
   43.5580    0.5650    0.0000 C   0  0
   42.8430    0.9780    0.0000 C   0  0
   42.1290    0.5650    0.0000 C   0  0
   41.4140    0.9780    0.0000 C   0  0
   40.7000    0.5650    0.0000 C   0  0
   39.9850    0.9780    0.0000 C   0  0
   39.2710    0.5650    0.0000 C   0  0
   38.5560    0.9780    0.0000 C   0  0
   37.8420    0.5650    0.0000 C   0  0
   37.8420   -0.2600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07016

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13703

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   34.8730   -8.1450    0.0000 C   0  0
   34.8730   -8.9700    0.0000 C   0  0  1  0  0  0
   34.1590   -9.3820    0.0000 C   0  0
   35.5880   -7.7320    0.0000 O   0  0
   33.4440   -8.9700    0.0000 O   0  0
   35.5880   -9.3820    0.0000 O   0  0
   23.4420   -8.9700    0.0000 C   0  0
   24.1560   -9.3820    0.0000 C   0  0
   24.8710   -8.9700    0.0000 C   0  0
   25.5850   -9.3820    0.0000 C   0  0
   26.3000   -8.9700    0.0000 C   0  0
   27.0140   -9.3820    0.0000 C   0  0
   27.7290   -8.9700    0.0000 C   0  0
   28.4430   -9.3820    0.0000 C   0  0
   29.1580   -8.9700    0.0000 C   0  0
   29.8720   -9.3820    0.0000 C   0  0
   30.5870   -8.9700    0.0000 C   0  0
   31.3010   -9.3820    0.0000 C   0  0
   32.0160   -8.9700    0.0000 C   0  0
   32.7300   -9.3820    0.0000 C   0  0
   32.7300  -10.2070    0.0000 O   0  0
   37.7310   -8.1450    0.0000 C   0  0
   38.4460   -7.7320    0.0000 C   0  0
   38.4460   -6.9070    0.0000 C   0  0
   39.1600   -6.4950    0.0000 C   0  0
   39.1600   -5.6700    0.0000 C   0  0
   39.8750   -5.2570    0.0000 C   0  0
   40.5890   -5.6700    0.0000 C   0  0
   40.5890   -6.4950    0.0000 C   0  0
   41.3040   -6.9070    0.0000 C   0  0
   41.3040   -7.7320    0.0000 C   0  0
   40.5890   -8.1450    0.0000 C   0  0
   40.5890   -8.9700    0.0000 C   0  0
   39.8750   -9.3820    0.0000 C   0  0
   39.1600   -8.9700    0.0000 C   0  0
   38.4460   -9.3820    0.0000 C   0  0
   37.7310   -8.9700    0.0000 C   0  0
   37.0170   -9.3820    0.0000 C   0  0
   36.3020   -8.9700    0.0000 C   0  0
   36.3020   -8.1450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07017

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13704

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   36.4130   -0.1300    0.0000 C   0  0
   36.4130    0.6950    0.0000 C   0  0  1  0  0  0
   35.6980    1.1070    0.0000 C   0  0
   37.1270   -0.5430    0.0000 O   0  0
   34.9840    0.6950    0.0000 O   0  0
   37.1270    1.1070    0.0000 O   0  0
   24.9810    0.6950    0.0000 C   0  0
   25.6960    1.1070    0.0000 C   0  0
   26.4100    0.6950    0.0000 C   0  0
   27.1250    1.1070    0.0000 C   0  0
   27.8390    0.6950    0.0000 C   0  0
   28.5540    1.1070    0.0000 C   0  0
   29.2680    0.6950    0.0000 C   0  0
   29.9830    1.1070    0.0000 C   0  0
   30.6970    0.6950    0.0000 C   0  0
   31.4120    1.1070    0.0000 C   0  0
   32.1260    0.6950    0.0000 C   0  0
   32.8410    1.1070    0.0000 C   0  0
   33.5550    0.6950    0.0000 C   0  0
   34.2700    1.1070    0.0000 C   0  0
   34.2700    1.9320    0.0000 O   0  0
   42.1290    4.8200    0.0000 C   0  0
   42.8430    4.4070    0.0000 C   0  0
   43.5580    4.8200    0.0000 C   0  0
   44.2720    4.4070    0.0000 C   0  0
   44.2720    3.5820    0.0000 C   0  0
   44.9870    3.1700    0.0000 C   0  0
   44.9870    2.3450    0.0000 C   0  0
   44.2720    1.9320    0.0000 C   0  0
   44.2720    1.1070    0.0000 C   0  0
   43.5580    0.6950    0.0000 C   0  0
   42.8430    1.1070    0.0000 C   0  0
   42.1290    0.6950    0.0000 C   0  0
   41.4140    1.1070    0.0000 C   0  0
   40.7000    0.6950    0.0000 C   0  0
   39.9850    1.1070    0.0000 C   0  0
   39.2710    0.6950    0.0000 C   0  0
   38.5560    1.1070    0.0000 C   0  0
   37.8420    0.6950    0.0000 C   0  0
   37.8420   -0.1300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07018

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13705

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   34.8730   -7.9950    0.0000 C   0  0
   34.8730   -8.8200    0.0000 C   0  0  1  0  0  0
   34.1590   -9.2330    0.0000 C   0  0
   35.5880   -7.5830    0.0000 O   0  0
   33.4440   -8.8200    0.0000 O   0  0
   35.5880   -9.2330    0.0000 O   0  0
   23.4420   -8.8200    0.0000 C   0  0
   24.1560   -9.2330    0.0000 C   0  0
   24.8710   -8.8200    0.0000 C   0  0
   25.5850   -9.2330    0.0000 C   0  0
   26.3000   -8.8200    0.0000 C   0  0
   27.0140   -9.2330    0.0000 C   0  0
   27.7290   -8.8200    0.0000 C   0  0
   28.4430   -9.2330    0.0000 C   0  0
   29.1580   -8.8200    0.0000 C   0  0
   29.8720   -9.2330    0.0000 C   0  0
   30.5870   -8.8200    0.0000 C   0  0
   31.3010   -9.2330    0.0000 C   0  0
   32.0160   -8.8200    0.0000 C   0  0
   32.7300   -9.2330    0.0000 C   0  0
   32.7300  -10.0580    0.0000 O   0  0
   37.0170   -6.7580    0.0000 C   0  0
   37.7310   -6.3450    0.0000 C   0  0
   37.7310   -5.5200    0.0000 C   0  0
   38.4460   -5.1080    0.0000 C   0  0
   39.1600   -5.5200    0.0000 C   0  0
   39.8750   -5.1080    0.0000 C   0  0
   40.5890   -5.5200    0.0000 C   0  0
   40.5890   -6.3450    0.0000 C   0  0
   41.3040   -6.7580    0.0000 C   0  0
   41.3040   -7.5830    0.0000 C   0  0
   40.5890   -7.9950    0.0000 C   0  0
   40.5890   -8.8200    0.0000 C   0  0
   39.8750   -9.2330    0.0000 C   0  0
   39.1600   -8.8200    0.0000 C   0  0
   38.4460   -9.2330    0.0000 C   0  0
   37.7310   -8.8200    0.0000 C   0  0
   37.0170   -9.2330    0.0000 C   0  0
   36.3020   -8.8200    0.0000 C   0  0
   36.3020   -7.9950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07019

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13706

> <Molecular_Formula>
C35H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.444075

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   30.9070  -10.1470    0.0000 C   0  0
   30.9070  -10.9720    0.0000 C   0  0  1  0  0  0
   30.1920  -11.3850    0.0000 C   0  0
   31.6210   -9.7350    0.0000 O   0  0
   29.4780  -10.9720    0.0000 O   0  0
   31.6210  -11.3850    0.0000 O   0  0
   19.4750  -10.9720    0.0000 C   0  0
   20.1900  -11.3850    0.0000 C   0  0
   20.9040  -10.9720    0.0000 C   0  0
   21.6190  -11.3850    0.0000 C   0  0
   22.3330  -10.9720    0.0000 C   0  0
   23.0480  -11.3850    0.0000 C   0  0
   23.7620  -10.9720    0.0000 C   0  0
   24.4760  -11.3850    0.0000 C   0  0
   25.1910  -10.9720    0.0000 C   0  0
   25.9060  -11.3850    0.0000 C   0  0
   26.6200  -10.9720    0.0000 C   0  0
   27.3340  -11.3850    0.0000 C   0  0
   28.0490  -10.9720    0.0000 C   0  0
   28.7630  -11.3850    0.0000 C   0  0
   28.7630  -12.2100    0.0000 O   0  0
   47.3400  -11.3850    0.0000 C   0  0
   46.6250  -10.9720    0.0000 C   0  0
   45.9110  -11.3850    0.0000 C   0  0
   45.1960  -10.9720    0.0000 C   0  0
   44.4820  -11.3850    0.0000 C   0  0
   43.7670  -10.9720    0.0000 C   0  0
   43.0530  -11.3850    0.0000 C   0  0
   42.3380  -10.9720    0.0000 C   0  0
   41.6240  -11.3850    0.0000 C   0  0
   40.9090  -10.9720    0.0000 C   0  0
   40.1950  -11.3850    0.0000 C   0  0
   39.4800  -10.9720    0.0000 C   0  0
   38.7660  -11.3850    0.0000 C   0  0
   38.0520  -10.9720    0.0000 C   0  0
   37.3370  -11.3850    0.0000 C   0  0
   36.6220  -10.9720    0.0000 C   0  0
   35.9080  -11.3850    0.0000 C   0  0
   35.1940  -10.9720    0.0000 C   0  0
   34.4790  -11.3850    0.0000 C   0  0
   33.7650  -10.9720    0.0000 C   0  0
   33.0500  -11.3850    0.0000 C   0  0
   32.3360  -10.9720    0.0000 C   0  0
   32.3360  -10.1470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/20:0/0:0)
DG(14:0/22:0/0:0)

> <Source_Id>
HMDB07020
HMDB07028

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(14:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC

> <MMDid>
13707

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   36.3900    0.1180    0.0000 C   0  0
   36.3900    0.9430    0.0000 C   0  0  1  0  0  0
   35.6760    1.3560    0.0000 C   0  0
   37.1050   -0.2940    0.0000 O   0  0
   34.9610    0.9430    0.0000 O   0  0
   37.1050    1.3560    0.0000 O   0  0
   24.9590    0.9430    0.0000 C   0  0
   25.6730    1.3560    0.0000 C   0  0
   26.3880    0.9430    0.0000 C   0  0
   27.1020    1.3560    0.0000 C   0  0
   27.8170    0.9430    0.0000 C   0  0
   28.5310    1.3560    0.0000 C   0  0
   29.2460    0.9430    0.0000 C   0  0
   29.9600    1.3560    0.0000 C   0  0
   30.6740    0.9430    0.0000 C   0  0
   31.3890    1.3560    0.0000 C   0  0
   32.1030    0.9430    0.0000 C   0  0
   32.8180    1.3560    0.0000 C   0  0
   33.5320    0.9430    0.0000 C   0  0
   34.2470    1.3560    0.0000 C   0  0
   34.2470    2.1810    0.0000 O   0  0
   42.8200    6.3060    0.0000 C   0  0
   43.5350    5.8930    0.0000 C   0  0
   43.5350    5.0680    0.0000 C   0  0
   44.2490    4.6560    0.0000 C   0  0
   44.2490    3.8310    0.0000 C   0  0
   44.9640    3.4180    0.0000 C   0  0
   44.9640    2.5930    0.0000 C   0  0
   45.6780    2.1810    0.0000 C   0  0
   45.6780    1.3560    0.0000 C   0  0
   44.9640    0.9430    0.0000 C   0  0
   44.2490    1.3560    0.0000 C   0  0
   43.5350    0.9430    0.0000 C   0  0
   42.8200    1.3560    0.0000 C   0  0
   42.1060    0.9430    0.0000 C   0  0
   41.3920    1.3560    0.0000 C   0  0
   40.6770    0.9430    0.0000 C   0  0
   39.9630    1.3560    0.0000 C   0  0
   39.2480    0.9430    0.0000 C   0  0
   38.5340    1.3560    0.0000 C   0  0
   37.8190    0.9430    0.0000 C   0  0
   37.8190    0.1180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:1(11Z)/0:0)

> <Source_Id>
HMDB07021

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13708

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   36.5920    0.0350    0.0000 C   0  0
   36.5920    0.8600    0.0000 C   0  0  1  0  0  0
   35.8770    1.2720    0.0000 C   0  0
   37.3060   -0.3780    0.0000 O   0  0
   35.1630    0.8600    0.0000 O   0  0
   37.3060    1.2720    0.0000 O   0  0
   25.1600    0.8600    0.0000 C   0  0
   25.8750    1.2720    0.0000 C   0  0
   26.5890    0.8600    0.0000 C   0  0
   27.3040    1.2720    0.0000 C   0  0
   28.0180    0.8600    0.0000 C   0  0
   28.7320    1.2720    0.0000 C   0  0
   29.4470    0.8600    0.0000 C   0  0
   30.1620    1.2720    0.0000 C   0  0
   30.8760    0.8600    0.0000 C   0  0
   31.5900    1.2720    0.0000 C   0  0
   32.3050    0.8600    0.0000 C   0  0
   33.0190    1.2720    0.0000 C   0  0
   33.7340    0.8600    0.0000 C   0  0
   34.4480    1.2720    0.0000 C   0  0
   34.4480    2.0980    0.0000 O   0  0
   43.0220    3.7480    0.0000 C   0  0
   43.7360    3.3350    0.0000 C   0  0
   44.4510    3.7480    0.0000 C   0  0
   45.1650    3.3350    0.0000 C   0  0
   45.8800    3.7480    0.0000 C   0  0
   46.5940    3.3350    0.0000 C   0  0
   46.5940    2.5100    0.0000 C   0  0
   45.8800    2.0980    0.0000 C   0  0
   45.8800    1.2720    0.0000 C   0  0
   45.1650    0.8600    0.0000 C   0  0
   44.4510    1.2720    0.0000 C   0  0
   43.7360    0.8600    0.0000 C   0  0
   43.0220    1.2720    0.0000 C   0  0
   42.3080    0.8600    0.0000 C   0  0
   41.5930    1.2720    0.0000 C   0  0
   40.8780    0.8600    0.0000 C   0  0
   40.1640    1.2720    0.0000 C   0  0
   39.4500    0.8600    0.0000 C   0  0
   38.7350    1.2720    0.0000 C   0  0
   38.0210    0.8600    0.0000 C   0  0
   38.0210    0.0350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07022

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13709

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   34.7790    0.1080    0.0000 C   0  0
   34.7790    0.9340    0.0000 C   0  0  1  0  0  0
   34.0640    1.3460    0.0000 C   0  0
   35.4930   -0.3040    0.0000 O   0  0
   33.3500    0.9340    0.0000 O   0  0
   35.4930    1.3460    0.0000 O   0  0
   23.3470    0.9340    0.0000 C   0  0
   24.0620    1.3460    0.0000 C   0  0
   24.7760    0.9340    0.0000 C   0  0
   25.4900    1.3460    0.0000 C   0  0
   26.2050    0.9340    0.0000 C   0  0
   26.9200    1.3460    0.0000 C   0  0
   27.6340    0.9340    0.0000 C   0  0
   28.3480    1.3460    0.0000 C   0  0
   29.0630    0.9340    0.0000 C   0  0
   29.7770    1.3460    0.0000 C   0  0
   30.4920    0.9340    0.0000 C   0  0
   31.2060    1.3460    0.0000 C   0  0
   31.9210    0.9340    0.0000 C   0  0
   32.6350    1.3460    0.0000 C   0  0
   32.6350    2.1710    0.0000 O   0  0
   35.4930    8.7710    0.0000 C   0  0
   36.2080    8.3580    0.0000 C   0  0
   36.2080    7.5340    0.0000 C   0  0
   36.9220    7.1210    0.0000 C   0  0
   36.9220    6.2960    0.0000 C   0  0
   37.6360    5.8840    0.0000 C   0  0
   37.6360    5.0580    0.0000 C   0  0
   38.3510    4.6460    0.0000 C   0  0
   39.0660    5.0580    0.0000 C   0  0
   39.7800    4.6460    0.0000 C   0  0
   39.7800    3.8210    0.0000 C   0  0
   40.4940    3.4080    0.0000 C   0  0
   40.4940    2.5840    0.0000 C   0  0
   39.7800    2.1710    0.0000 C   0  0
   39.7800    1.3460    0.0000 C   0  0
   39.0660    0.9340    0.0000 C   0  0
   38.3510    1.3460    0.0000 C   0  0
   37.6360    0.9340    0.0000 C   0  0
   36.9220    1.3460    0.0000 C   0  0
   36.2080    0.9340    0.0000 C   0  0
   36.2080    0.1080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07023

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
13710

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   35.0520   -8.5500    0.0000 C   0  0
   35.0520   -9.3760    0.0000 C   0  0  1  0  0  0
   34.3380   -9.7880    0.0000 C   0  0
   35.7670   -8.1380    0.0000 O   0  0
   33.6230   -9.3760    0.0000 O   0  0
   35.7670   -9.7880    0.0000 O   0  0
   23.6210   -9.3760    0.0000 C   0  0
   24.3350   -9.7880    0.0000 C   0  0
   25.0500   -9.3760    0.0000 C   0  0
   25.7640   -9.7880    0.0000 C   0  0
   26.4790   -9.3760    0.0000 C   0  0
   27.1930   -9.7880    0.0000 C   0  0
   27.9080   -9.3760    0.0000 C   0  0
   28.6220   -9.7880    0.0000 C   0  0
   29.3360   -9.3760    0.0000 C   0  0
   30.0510   -9.7880    0.0000 C   0  0
   30.7650   -9.3760    0.0000 C   0  0
   31.4800   -9.7880    0.0000 C   0  0
   32.1940   -9.3760    0.0000 C   0  0
   32.9090   -9.7880    0.0000 C   0  0
   32.9090  -10.6130    0.0000 O   0  0
   39.3390   -8.5500    0.0000 C   0  0
   40.0540   -8.1380    0.0000 C   0  0
   40.0540   -7.3130    0.0000 C   0  0
   40.7680   -6.9000    0.0000 C   0  0
   40.7680   -6.0760    0.0000 C   0  0
   41.4820   -5.6630    0.0000 C   0  0
   42.1970   -6.0760    0.0000 C   0  0
   42.1970   -6.9000    0.0000 C   0  0
   42.9110   -7.3130    0.0000 C   0  0
   42.9110   -8.1380    0.0000 C   0  0
   42.1970   -8.5500    0.0000 C   0  0
   42.1970   -9.3760    0.0000 C   0  0
   41.4820   -9.7880    0.0000 C   0  0
   40.7680   -9.3760    0.0000 C   0  0
   40.0540   -9.7880    0.0000 C   0  0
   39.3390   -9.3760    0.0000 C   0  0
   38.6250   -9.7880    0.0000 C   0  0
   37.9100   -9.3760    0.0000 C   0  0
   37.1960   -9.7880    0.0000 C   0  0
   36.4810   -9.3760    0.0000 C   0  0
   36.4810   -8.5500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07024

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13711

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   35.2100   -0.3070    0.0000 C   0  0
   35.2100    0.5180    0.0000 C   0  0  1  0  0  0
   34.4960    0.9310    0.0000 C   0  0
   35.9250   -0.7190    0.0000 O   0  0
   33.7810    0.5180    0.0000 O   0  0
   35.9250    0.9310    0.0000 O   0  0
   23.7790    0.5180    0.0000 C   0  0
   24.4930    0.9310    0.0000 C   0  0
   25.2080    0.5180    0.0000 C   0  0
   25.9220    0.9310    0.0000 C   0  0
   26.6370    0.5180    0.0000 C   0  0
   27.3510    0.9310    0.0000 C   0  0
   28.0660    0.5180    0.0000 C   0  0
   28.7800    0.9310    0.0000 C   0  0
   29.4950    0.5180    0.0000 C   0  0
   30.2090    0.9310    0.0000 C   0  0
   30.9240    0.5180    0.0000 C   0  0
   31.6380    0.9310    0.0000 C   0  0
   32.3520    0.5180    0.0000 C   0  0
   33.0670    0.9310    0.0000 C   0  0
   33.0670    1.7560    0.0000 O   0  0
   39.4970    2.1680    0.0000 C   0  0
   38.7830    1.7560    0.0000 C   0  0
   38.0680    2.1680    0.0000 C   0  0
   38.0680    2.9930    0.0000 C   0  0
   37.3540    3.4060    0.0000 C   0  0
   37.3540    4.2310    0.0000 C   0  0
   38.0680    4.6430    0.0000 C   0  0
   38.7830    4.2310    0.0000 C   0  0
   39.4970    4.6430    0.0000 C   0  0
   40.2120    4.2310    0.0000 C   0  0
   40.2120    3.4060    0.0000 C   0  0
   40.9260    2.9930    0.0000 C   0  0
   40.9260    2.1680    0.0000 C   0  0
   40.2120    1.7560    0.0000 C   0  0
   40.2120    0.9310    0.0000 C   0  0
   39.4970    0.5180    0.0000 C   0  0
   38.7830    0.9310    0.0000 C   0  0
   38.0680    0.5180    0.0000 C   0  0
   37.3540    0.9310    0.0000 C   0  0
   36.6390    0.5180    0.0000 C   0  0
   36.6390   -0.3070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07025

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13712

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   35.0520   -8.4080    0.0000 C   0  0
   35.0520   -9.2330    0.0000 C   0  0  1  0  0  0
   34.3380   -9.6460    0.0000 C   0  0
   35.7670   -7.9960    0.0000 O   0  0
   33.6230   -9.2330    0.0000 O   0  0
   35.7670   -9.6460    0.0000 O   0  0
   23.6210   -9.2330    0.0000 C   0  0
   24.3350   -9.6460    0.0000 C   0  0
   25.0500   -9.2330    0.0000 C   0  0
   25.7640   -9.6460    0.0000 C   0  0
   26.4790   -9.2330    0.0000 C   0  0
   27.1930   -9.6460    0.0000 C   0  0
   27.9080   -9.2330    0.0000 C   0  0
   28.6220   -9.6460    0.0000 C   0  0
   29.3360   -9.2330    0.0000 C   0  0
   30.0510   -9.6460    0.0000 C   0  0
   30.7650   -9.2330    0.0000 C   0  0
   31.4800   -9.6460    0.0000 C   0  0
   32.1940   -9.2330    0.0000 C   0  0
   32.9090   -9.6460    0.0000 C   0  0
   32.9090  -10.4700    0.0000 O   0  0
   38.6250   -7.1700    0.0000 C   0  0
   39.3390   -6.7580    0.0000 C   0  0
   39.3390   -5.9330    0.0000 C   0  0
   40.0540   -5.5200    0.0000 C   0  0
   40.7680   -5.9330    0.0000 C   0  0
   41.4820   -5.5200    0.0000 C   0  0
   42.1970   -5.9330    0.0000 C   0  0
   42.1970   -6.7580    0.0000 C   0  0
   42.9110   -7.1700    0.0000 C   0  0
   42.9110   -7.9960    0.0000 C   0  0
   42.1970   -8.4080    0.0000 C   0  0
   42.1970   -9.2330    0.0000 C   0  0
   41.4820   -9.6460    0.0000 C   0  0
   40.7680   -9.2330    0.0000 C   0  0
   40.0540   -9.6460    0.0000 C   0  0
   39.3390   -9.2330    0.0000 C   0  0
   38.6250   -9.6460    0.0000 C   0  0
   37.9100   -9.2330    0.0000 C   0  0
   37.1960   -9.6460    0.0000 C   0  0
   36.4810   -9.2330    0.0000 C   0  0
   36.4810   -8.4080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07026

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13713

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   35.0950   -0.3830    0.0000 C   0  0
   35.0950    0.4420    0.0000 C   0  0  1  0  0  0
   34.3810    0.8550    0.0000 C   0  0
   35.8100   -0.7950    0.0000 O   0  0
   33.6660    0.4420    0.0000 O   0  0
   35.8100    0.8550    0.0000 O   0  0
   23.6640    0.4420    0.0000 C   0  0
   24.3780    0.8550    0.0000 C   0  0
   25.0930    0.4420    0.0000 C   0  0
   25.8070    0.8550    0.0000 C   0  0
   26.5220    0.4420    0.0000 C   0  0
   27.2360    0.8550    0.0000 C   0  0
   27.9500    0.4420    0.0000 C   0  0
   28.6650    0.8550    0.0000 C   0  0
   29.3790    0.4420    0.0000 C   0  0
   30.0940    0.8550    0.0000 C   0  0
   30.8080    0.4420    0.0000 C   0  0
   31.5230    0.8550    0.0000 C   0  0
   32.2370    0.4420    0.0000 C   0  0
   32.9520    0.8550    0.0000 C   0  0
   32.9520    1.6800    0.0000 O   0  0
   37.9530    2.0920    0.0000 C   0  0
   37.2390    1.6800    0.0000 C   0  0
   36.5240    2.0920    0.0000 C   0  0
   36.5240    2.9170    0.0000 C   0  0
   37.2390    3.3300    0.0000 C   0  0
   37.2390    4.1550    0.0000 C   0  0
   37.9530    4.5670    0.0000 C   0  0
   38.6680    4.1550    0.0000 C   0  0
   39.3820    4.5670    0.0000 C   0  0
   40.0960    4.1550    0.0000 C   0  0
   40.0960    3.3300    0.0000 C   0  0
   40.8110    2.9170    0.0000 C   0  0
   40.8110    2.0920    0.0000 C   0  0
   40.0960    1.6800    0.0000 C   0  0
   40.0960    0.8550    0.0000 C   0  0
   39.3820    0.4420    0.0000 C   0  0
   38.6680    0.8550    0.0000 C   0  0
   37.9530    0.4420    0.0000 C   0  0
   37.2390    0.8550    0.0000 C   0  0
   36.5240    0.4420    0.0000 C   0  0
   36.5240   -0.3830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07027

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13714

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   36.5540    0.4150    0.0000 C   0  0
   36.5540    1.2400    0.0000 C   0  0  1  0  0  0
   35.8390    1.6520    0.0000 C   0  0
   37.2680    0.0020    0.0000 O   0  0
   35.1250    1.2400    0.0000 O   0  0
   37.2680    1.6520    0.0000 O   0  0
   25.1220    1.2400    0.0000 C   0  0
   25.8360    1.6520    0.0000 C   0  0
   26.5510    1.2400    0.0000 C   0  0
   27.2660    1.6520    0.0000 C   0  0
   27.9800    1.2400    0.0000 C   0  0
   28.6940    1.6520    0.0000 C   0  0
   29.4090    1.2400    0.0000 C   0  0
   30.1230    1.6520    0.0000 C   0  0
   30.8380    1.2400    0.0000 C   0  0
   31.5520    1.6520    0.0000 C   0  0
   32.2670    1.2400    0.0000 C   0  0
   32.9810    1.6520    0.0000 C   0  0
   33.6960    1.2400    0.0000 C   0  0
   34.4100    1.6520    0.0000 C   0  0
   34.4100    2.4770    0.0000 O   0  0
   44.4130    6.6020    0.0000 C   0  0
   45.1270    6.1900    0.0000 C   0  0
   45.1270    5.3650    0.0000 C   0  0
   45.8420    4.9520    0.0000 C   0  0
   45.8420    4.1270    0.0000 C   0  0
   46.5560    3.7150    0.0000 C   0  0
   46.5560    2.8900    0.0000 C   0  0
   47.2710    2.4770    0.0000 C   0  0
   47.2710    1.6520    0.0000 C   0  0
   46.5560    1.2400    0.0000 C   0  0
   45.8420    1.6520    0.0000 C   0  0
   45.1270    1.2400    0.0000 C   0  0
   44.4130    1.6520    0.0000 C   0  0
   43.6980    1.2400    0.0000 C   0  0
   42.9840    1.6520    0.0000 C   0  0
   42.2690    1.2400    0.0000 C   0  0
   41.5550    1.6520    0.0000 C   0  0
   40.8400    1.2400    0.0000 C   0  0
   40.1260    1.6520    0.0000 C   0  0
   39.4120    1.2400    0.0000 C   0  0
   38.6970    1.6520    0.0000 C   0  0
   37.9820    1.2400    0.0000 C   0  0
   37.9820    0.4150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/22:1(13Z)/0:0)

> <Source_Id>
HMDB07029

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13715

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   36.7460    0.3350    0.0000 C   0  0
   36.7460    1.1600    0.0000 C   0  0  1  0  0  0
   36.0320    1.5730    0.0000 C   0  0
   37.4610   -0.0770    0.0000 O   0  0
   35.3170    1.1600    0.0000 O   0  0
   37.4610    1.5730    0.0000 O   0  0
   25.3150    1.1600    0.0000 C   0  0
   26.0290    1.5730    0.0000 C   0  0
   26.7440    1.1600    0.0000 C   0  0
   27.4580    1.5730    0.0000 C   0  0
   28.1720    1.1600    0.0000 C   0  0
   28.8870    1.5730    0.0000 C   0  0
   29.6010    1.1600    0.0000 C   0  0
   30.3160    1.5730    0.0000 C   0  0
   31.0300    1.1600    0.0000 C   0  0
   31.7450    1.5730    0.0000 C   0  0
   32.4590    1.1600    0.0000 C   0  0
   33.1740    1.5730    0.0000 C   0  0
   33.8880    1.1600    0.0000 C   0  0
   34.6030    1.5730    0.0000 C   0  0
   34.6030    2.3980    0.0000 O   0  0
   44.6050    4.0480    0.0000 C   0  0
   45.3200    3.6350    0.0000 C   0  0
   46.0340    4.0480    0.0000 C   0  0
   46.7490    3.6350    0.0000 C   0  0
   47.4630    4.0480    0.0000 C   0  0
   48.1780    3.6350    0.0000 C   0  0
   48.1780    2.8100    0.0000 C   0  0
   47.4630    2.3980    0.0000 C   0  0
   47.4630    1.5730    0.0000 C   0  0
   46.7490    1.1600    0.0000 C   0  0
   46.0340    1.5730    0.0000 C   0  0
   45.3200    1.1600    0.0000 C   0  0
   44.6050    1.5730    0.0000 C   0  0
   43.8910    1.1600    0.0000 C   0  0
   43.1760    1.5730    0.0000 C   0  0
   42.4620    1.1600    0.0000 C   0  0
   41.7470    1.5730    0.0000 C   0  0
   41.0330    1.1600    0.0000 C   0  0
   40.3180    1.5730    0.0000 C   0  0
   39.6040    1.1600    0.0000 C   0  0
   38.8900    1.5730    0.0000 C   0  0
   38.1750    1.1600    0.0000 C   0  0
   38.1750    0.3350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07030

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13716

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   35.4260    0.0080    0.0000 C   0  0
   35.4260    0.8340    0.0000 C   0  0  1  0  0  0
   34.7120    1.2460    0.0000 C   0  0
   36.1410   -0.4040    0.0000 O   0  0
   33.9970    0.8340    0.0000 O   0  0
   36.1410    1.2460    0.0000 O   0  0
   23.9950    0.8340    0.0000 C   0  0
   24.7090    1.2460    0.0000 C   0  0
   25.4240    0.8340    0.0000 C   0  0
   26.1380    1.2460    0.0000 C   0  0
   26.8520    0.8340    0.0000 C   0  0
   27.5670    1.2460    0.0000 C   0  0
   28.2810    0.8340    0.0000 C   0  0
   28.9960    1.2460    0.0000 C   0  0
   29.7100    0.8340    0.0000 C   0  0
   30.4250    1.2460    0.0000 C   0  0
   31.1390    0.8340    0.0000 C   0  0
   31.8540    1.2460    0.0000 C   0  0
   32.5680    0.8340    0.0000 C   0  0
   33.2830    1.2460    0.0000 C   0  0
   33.2830    2.0710    0.0000 O   0  0
   41.1420    2.4840    0.0000 C   0  0
   40.4270    2.0710    0.0000 C   0  0
   39.7130    2.4840    0.0000 C   0  0
   39.7130    3.3080    0.0000 C   0  0
   38.9980    3.7210    0.0000 C   0  0
   38.9980    4.5460    0.0000 C   0  0
   39.7130    4.9580    0.0000 C   0  0
   40.4270    4.5460    0.0000 C   0  0
   41.1420    4.9580    0.0000 C   0  0
   41.8560    4.5460    0.0000 C   0  0
   41.8560    3.7210    0.0000 C   0  0
   42.5710    3.3080    0.0000 C   0  0
   42.5710    2.4840    0.0000 C   0  0
   41.8560    2.0710    0.0000 C   0  0
   41.8560    1.2460    0.0000 C   0  0
   41.1420    0.8340    0.0000 C   0  0
   40.4270    1.2460    0.0000 C   0  0
   39.7130    0.8340    0.0000 C   0  0
   38.9980    1.2460    0.0000 C   0  0
   38.2840    0.8340    0.0000 C   0  0
   37.5700    1.2460    0.0000 C   0  0
   36.8550    0.8340    0.0000 C   0  0
   36.8550    0.0080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07031

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13717

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   33.7220   -7.2920    0.0000 C   0  0
   33.7220   -8.1170    0.0000 C   0  0  1  0  0  0
   33.0070   -8.5290    0.0000 C   0  0
   34.4360   -6.8790    0.0000 O   0  0
   32.2930   -8.1170    0.0000 O   0  0
   34.4360   -8.5290    0.0000 O   0  0
   22.2900   -8.1170    0.0000 C   0  0
   23.0050   -8.5290    0.0000 C   0  0
   23.7190   -8.1170    0.0000 C   0  0
   24.4340   -8.5290    0.0000 C   0  0
   25.1480   -8.1170    0.0000 C   0  0
   25.8620   -8.5290    0.0000 C   0  0
   26.5770   -8.1170    0.0000 C   0  0
   27.2910   -8.5290    0.0000 C   0  0
   28.0060   -8.1170    0.0000 C   0  0
   28.7200   -8.5290    0.0000 C   0  0
   29.4350   -8.1170    0.0000 C   0  0
   30.1490   -8.5290    0.0000 C   0  0
   30.8640   -8.1170    0.0000 C   0  0
   31.5780   -8.5290    0.0000 C   0  0
   31.5780   -9.3540    0.0000 O   0  0
   32.2930   -2.3420    0.0000 C   0  0
   32.2930   -3.1670    0.0000 C   0  0
   33.0070   -3.5790    0.0000 C   0  0
   33.0070   -4.4040    0.0000 C   0  0
   33.7220   -4.8170    0.0000 C   0  0
   33.7220   -5.6420    0.0000 C   0  0
   34.4360   -6.0540    0.0000 C   0  0
   35.1510   -5.6420    0.0000 C   0  0
   35.1510   -4.8170    0.0000 C   0  0
   35.8650   -4.4040    0.0000 C   0  0
   36.5800   -4.8170    0.0000 C   0  0
   37.2940   -4.4040    0.0000 C   0  0
   38.0080   -4.8170    0.0000 C   0  0
   38.0080   -5.6420    0.0000 C   0  0
   38.7230   -6.0540    0.0000 C   0  0
   38.7230   -6.8790    0.0000 C   0  0
   38.0080   -7.2920    0.0000 C   0  0
   38.0080   -8.1170    0.0000 C   0  0
   37.2940   -8.5290    0.0000 C   0  0
   36.5800   -8.1170    0.0000 C   0  0
   35.8650   -8.5290    0.0000 C   0  0
   35.1510   -8.1170    0.0000 C   0  0
   35.1510   -7.2920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07032

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13718

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   35.3160   -0.0640    0.0000 C   0  0
   35.3160    0.7610    0.0000 C   0  0  1  0  0  0
   34.6020    1.1730    0.0000 C   0  0
   36.0310   -0.4770    0.0000 O   0  0
   33.8870    0.7610    0.0000 O   0  0
   36.0310    1.1730    0.0000 O   0  0
   23.8850    0.7610    0.0000 C   0  0
   24.5990    1.1730    0.0000 C   0  0
   25.3140    0.7610    0.0000 C   0  0
   26.0280    1.1730    0.0000 C   0  0
   26.7420    0.7610    0.0000 C   0  0
   27.4570    1.1730    0.0000 C   0  0
   28.1710    0.7610    0.0000 C   0  0
   28.8860    1.1730    0.0000 C   0  0
   29.6000    0.7610    0.0000 C   0  0
   30.3150    1.1730    0.0000 C   0  0
   31.0290    0.7610    0.0000 C   0  0
   31.7440    1.1730    0.0000 C   0  0
   32.4580    0.7610    0.0000 C   0  0
   33.1730    1.1730    0.0000 C   0  0
   33.1730    1.9980    0.0000 O   0  0
   39.6030    2.4110    0.0000 C   0  0
   38.8880    1.9980    0.0000 C   0  0
   38.1740    2.4110    0.0000 C   0  0
   38.1740    3.2360    0.0000 C   0  0
   38.8880    3.6480    0.0000 C   0  0
   38.8880    4.4730    0.0000 C   0  0
   39.6030    4.8860    0.0000 C   0  0
   40.3170    4.4730    0.0000 C   0  0
   41.0320    4.8860    0.0000 C   0  0
   41.7460    4.4730    0.0000 C   0  0
   41.7460    3.6480    0.0000 C   0  0
   42.4610    3.2360    0.0000 C   0  0
   42.4610    2.4110    0.0000 C   0  0
   41.7460    1.9980    0.0000 C   0  0
   41.7460    1.1730    0.0000 C   0  0
   41.0320    0.7610    0.0000 C   0  0
   40.3170    1.1730    0.0000 C   0  0
   39.6030    0.7610    0.0000 C   0  0
   38.8880    1.1730    0.0000 C   0  0
   38.1740    0.7610    0.0000 C   0  0
   37.4600    1.1730    0.0000 C   0  0
   36.7450    0.7610    0.0000 C   0  0
   36.7450   -0.0640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07033

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13719

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   33.8320   -7.3460    0.0000 C   0  0
   33.8320   -8.1710    0.0000 C   0  0  1  0  0  0
   33.1170   -8.5830    0.0000 C   0  0
   34.5460   -6.9330    0.0000 O   0  0
   32.4030   -8.1710    0.0000 O   0  0
   34.5460   -8.5830    0.0000 O   0  0
   22.4000   -8.1710    0.0000 C   0  0
   23.1150   -8.5830    0.0000 C   0  0
   23.8290   -8.1710    0.0000 C   0  0
   24.5440   -8.5830    0.0000 C   0  0
   25.2580   -8.1710    0.0000 C   0  0
   25.9720   -8.5830    0.0000 C   0  0
   26.6870   -8.1710    0.0000 C   0  0
   27.4010   -8.5830    0.0000 C   0  0
   28.1160   -8.1710    0.0000 C   0  0
   28.8300   -8.5830    0.0000 C   0  0
   29.5450   -8.1710    0.0000 C   0  0
   30.2590   -8.5830    0.0000 C   0  0
   30.9740   -8.1710    0.0000 C   0  0
   31.6880   -8.5830    0.0000 C   0  0
   31.6880   -9.4080    0.0000 O   0  0
   33.8320   -2.3960    0.0000 C   0  0
   33.8320   -3.2210    0.0000 C   0  0
   34.5460   -3.6330    0.0000 C   0  0
   34.5460   -4.4580    0.0000 C   0  0
   33.8320   -4.8710    0.0000 C   0  0
   33.8320   -5.6960    0.0000 C   0  0
   34.5460   -6.1080    0.0000 C   0  0
   35.2610   -5.6960    0.0000 C   0  0
   35.2610   -4.8710    0.0000 C   0  0
   35.9750   -4.4580    0.0000 C   0  0
   36.6900   -4.8710    0.0000 C   0  0
   37.4040   -4.4580    0.0000 C   0  0
   38.1180   -4.8710    0.0000 C   0  0
   38.1180   -5.6960    0.0000 C   0  0
   38.8330   -6.1080    0.0000 C   0  0
   38.8330   -6.9330    0.0000 C   0  0
   38.1180   -7.3460    0.0000 C   0  0
   38.1180   -8.1710    0.0000 C   0  0
   37.4040   -8.5830    0.0000 C   0  0
   36.6900   -8.1710    0.0000 C   0  0
   35.9750   -8.5830    0.0000 C   0  0
   35.2610   -8.1710    0.0000 C   0  0
   35.2610   -7.3460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07034

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13720

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   37.8220  -10.1040    0.0000 C   0  0
   37.8220  -10.9290    0.0000 C   0  0  1  0  0  0
   37.1080  -11.3410    0.0000 C   0  0
   38.5370   -9.6910    0.0000 O   0  0
   36.3930  -10.9290    0.0000 O   0  0
   38.5370  -11.3410    0.0000 O   0  0
   26.3910  -10.9290    0.0000 C   0  0
   27.1050  -11.3410    0.0000 C   0  0
   27.8200  -10.9290    0.0000 C   0  0
   28.5340  -11.3410    0.0000 C   0  0
   29.2480  -10.9290    0.0000 C   0  0
   29.9630  -11.3410    0.0000 C   0  0
   30.6770  -10.9290    0.0000 C   0  0
   31.3920  -11.3410    0.0000 C   0  0
   32.1060  -10.9290    0.0000 C   0  0
   32.8210  -11.3410    0.0000 C   0  0
   33.5350  -10.9290    0.0000 C   0  0
   34.2500  -11.3410    0.0000 C   0  0
   34.9640  -10.9290    0.0000 C   0  0
   35.6790  -11.3410    0.0000 C   0  0
   35.6790  -12.1660    0.0000 O   0  0
   55.6840  -11.3410    0.0000 C   0  0
   54.9690  -10.9290    0.0000 C   0  0
   54.2550  -11.3410    0.0000 C   0  0
   53.5400  -10.9290    0.0000 C   0  0
   52.8260  -11.3410    0.0000 C   0  0
   52.1120  -10.9290    0.0000 C   0  0
   51.3970  -11.3410    0.0000 C   0  0
   50.6830  -10.9290    0.0000 C   0  0
   49.9680  -11.3410    0.0000 C   0  0
   49.2540  -10.9290    0.0000 C   0  0
   48.5390  -11.3410    0.0000 C   0  0
   47.8250  -10.9290    0.0000 C   0  0
   47.1100  -11.3410    0.0000 C   0  0
   46.3960  -10.9290    0.0000 C   0  0
   45.6810  -11.3410    0.0000 C   0  0
   44.9670  -10.9290    0.0000 C   0  0
   44.2520  -11.3410    0.0000 C   0  0
   43.5380  -10.9290    0.0000 C   0  0
   42.8230  -11.3410    0.0000 C   0  0
   42.1090  -10.9290    0.0000 C   0  0
   41.3940  -11.3410    0.0000 C   0  0
   40.6800  -10.9290    0.0000 C   0  0
   39.9660  -11.3410    0.0000 C   0  0
   39.2510  -10.9290    0.0000 C   0  0
   39.2510  -10.1040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(14:0/24:0/0:0)

> <Source_Id>
HMDB07035

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC

> <MMDid>
13721

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   36.6950    0.7160    0.0000 C   0  0
   36.6950    1.5410    0.0000 C   0  0  1  0  0  0
   35.9800    1.9540    0.0000 C   0  0
   37.4090    0.3040    0.0000 O   0  0
   35.2660    1.5410    0.0000 O   0  0
   37.4090    1.9540    0.0000 O   0  0
   25.2630    1.5410    0.0000 C   0  0
   25.9780    1.9540    0.0000 C   0  0
   26.6920    1.5410    0.0000 C   0  0
   27.4070    1.9540    0.0000 C   0  0
   28.1210    1.5410    0.0000 C   0  0
   28.8360    1.9540    0.0000 C   0  0
   29.5500    1.5410    0.0000 C   0  0
   30.2650    1.9540    0.0000 C   0  0
   30.9790    1.5410    0.0000 C   0  0
   31.6940    1.9540    0.0000 C   0  0
   32.4080    1.5410    0.0000 C   0  0
   33.1230    1.9540    0.0000 C   0  0
   33.8370    1.5410    0.0000 C   0  0
   34.5520    1.9540    0.0000 C   0  0
   34.5520    2.7790    0.0000 O   0  0
   45.9830    6.9040    0.0000 C   0  0
   46.6980    6.4910    0.0000 C   0  0
   46.6980    5.6660    0.0000 C   0  0
   47.4120    5.2540    0.0000 C   0  0
   47.4120    4.4290    0.0000 C   0  0
   48.1260    4.0160    0.0000 C   0  0
   48.1260    3.1910    0.0000 C   0  0
   48.8410    2.7790    0.0000 C   0  0
   48.8410    1.9540    0.0000 C   0  0
   48.1260    1.5410    0.0000 C   0  0
   47.4120    1.9540    0.0000 C   0  0
   46.6980    1.5410    0.0000 C   0  0
   45.9830    1.9540    0.0000 C   0  0
   45.2690    1.5410    0.0000 C   0  0
   44.5540    1.9540    0.0000 C   0  0
   43.8400    1.5410    0.0000 C   0  0
   43.1250    1.9540    0.0000 C   0  0
   42.4110    1.5410    0.0000 C   0  0
   41.6960    1.9540    0.0000 C   0  0
   40.9820    1.5410    0.0000 C   0  0
   40.2670    1.9540    0.0000 C   0  0
   39.5530    1.5410    0.0000 C   0  0
   38.8380    1.9540    0.0000 C   0  0
   38.1240    1.5410    0.0000 C   0  0
   38.1240    0.7160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(14:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13722

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 36 35  0  0  1  0            999 V2000
   28.9940   -7.2820    0.0000 C   0  0
   28.9940   -8.1070    0.0000 C   0  0  1  0  0  0
   28.2790   -8.5200    0.0000 C   0  0
   29.7080   -6.8700    0.0000 O   0  0
   27.5650   -8.1070    0.0000 O   0  0
   29.7080   -8.5200    0.0000 O   0  0
   23.9930   -9.3450    0.0000 C   0  0
   23.2780   -9.7570    0.0000 C   0  0
   22.5640   -9.3450    0.0000 C   0  0
   21.8490   -9.7570    0.0000 C   0  0
   21.1350   -9.3450    0.0000 C   0  0
   21.1350   -8.5200    0.0000 C   0  0
   21.8490   -8.1070    0.0000 C   0  0
   22.5640   -8.5200    0.0000 C   0  0
   23.2780   -8.1070    0.0000 C   0  0
   23.9930   -8.5200    0.0000 C   0  0
   24.7070   -8.1070    0.0000 C   0  0
   25.4220   -8.5200    0.0000 C   0  0
   26.1360   -8.1070    0.0000 C   0  0
   26.8500   -8.5200    0.0000 C   0  0
   26.8500   -9.3450    0.0000 O   0  0
   39.7110   -8.5200    0.0000 C   0  0
   38.9960   -8.1070    0.0000 C   0  0
   38.2820   -8.5200    0.0000 C   0  0
   37.5680   -8.1070    0.0000 C   0  0
   36.8530   -8.5200    0.0000 C   0  0
   36.1390   -8.1070    0.0000 C   0  0
   35.4240   -8.5200    0.0000 C   0  0
   34.7100   -8.1070    0.0000 C   0  0
   33.9950   -8.5200    0.0000 C   0  0
   33.2810   -8.1070    0.0000 C   0  0
   32.5660   -8.5200    0.0000 C   0  0
   31.8520   -8.1070    0.0000 C   0  0
   31.1370   -8.5200    0.0000 C   0  0
   30.4230   -8.1070    0.0000 C   0  0
   30.4230   -7.2820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/14:0/0:0)

> <Source_Id>
HMDB07037

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13723

> <Molecular_Formula>
C31H58O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.428425

$$$$

  SciTegic01210910592D

 36 35  0  0  1  0            999 V2000
   27.5320   -2.5780    0.0000 C   0  0
   27.5320   -1.7530    0.0000 C   0  0  1  0  0  0
   26.8180   -1.3410    0.0000 C   0  0
   28.2470   -2.9910    0.0000 O   0  0
   26.1040   -1.7530    0.0000 O   0  0
   28.2470   -1.3410    0.0000 O   0  0
   20.3880   -4.2280    0.0000 C   0  0
   19.6730   -3.8160    0.0000 C   0  0
   19.6730   -2.9910    0.0000 C   0  0
   18.9590   -2.5780    0.0000 C   0  0
   18.9590   -1.7530    0.0000 C   0  0
   19.6730   -1.3410    0.0000 C   0  0
   20.3880   -1.7530    0.0000 C   0  0
   21.1020   -1.3410    0.0000 C   0  0
   21.8170   -1.7530    0.0000 C   0  0
   22.5310   -1.3410    0.0000 C   0  0
   23.2460   -1.7530    0.0000 C   0  0
   23.9600   -1.3410    0.0000 C   0  0
   24.6750   -1.7530    0.0000 C   0  0
   25.3890   -1.3410    0.0000 C   0  0
   25.3890   -0.5160    0.0000 O   0  0
   33.9630    1.1340    0.0000 C   0  0
   34.6770    0.7220    0.0000 C   0  0
   34.6770   -0.1030    0.0000 C   0  0
   35.3920   -0.5160    0.0000 C   0  0
   35.3920   -1.3410    0.0000 C   0  0
   34.6770   -1.7530    0.0000 C   0  0
   33.9630   -1.3410    0.0000 C   0  0
   33.2480   -1.7530    0.0000 C   0  0
   32.5340   -1.3410    0.0000 C   0  0
   31.8190   -1.7530    0.0000 C   0  0
   31.1050   -1.3410    0.0000 C   0  0
   30.3900   -1.7530    0.0000 C   0  0
   29.6760   -1.3410    0.0000 C   0  0
   28.9610   -1.7530    0.0000 C   0  0
   28.9610   -2.5780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07038

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13724

> <Molecular_Formula>
C31H56O5

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.412775

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   27.9620   -2.4760    0.0000 C   0  0
   27.9620   -1.6510    0.0000 C   0  0  1  0  0  0
   27.2470   -1.2390    0.0000 C   0  0
   28.6760   -2.8890    0.0000 O   0  0
   26.5330   -1.6510    0.0000 O   0  0
   28.6760   -1.2390    0.0000 O   0  0
   20.8170   -4.1260    0.0000 C   0  0
   20.1030   -3.7140    0.0000 C   0  0
   20.1030   -2.8890    0.0000 C   0  0
   19.3880   -2.4760    0.0000 C   0  0
   19.3880   -1.6510    0.0000 C   0  0
   20.1030   -1.2390    0.0000 C   0  0
   20.8170   -1.6510    0.0000 C   0  0
   21.5320   -1.2390    0.0000 C   0  0
   22.2460   -1.6510    0.0000 C   0  0
   22.9600   -1.2390    0.0000 C   0  0
   23.6750   -1.6510    0.0000 C   0  0
   24.3900   -1.2390    0.0000 C   0  0
   25.1040   -1.6510    0.0000 C   0  0
   25.8180   -1.2390    0.0000 C   0  0
   25.8180   -0.4140    0.0000 O   0  0
   39.3930   -1.6510    0.0000 C   0  0
   38.6790   -1.2390    0.0000 C   0  0
   37.9640   -1.6510    0.0000 C   0  0
   37.2500   -1.2390    0.0000 C   0  0
   36.5360   -1.6510    0.0000 C   0  0
   35.8210   -1.2390    0.0000 C   0  0
   35.1060   -1.6510    0.0000 C   0  0
   34.3920   -1.2390    0.0000 C   0  0
   33.6780   -1.6510    0.0000 C   0  0
   32.9630   -1.2390    0.0000 C   0  0
   32.2490   -1.6510    0.0000 C   0  0
   31.5340   -1.2390    0.0000 C   0  0
   30.8200   -1.6510    0.0000 C   0  0
   30.1050   -1.2390    0.0000 C   0  0
   29.3910   -1.6510    0.0000 C   0  0
   29.3910   -2.4760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 36  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/15:0/0:0)

> <Source_Id>
HMDB07039

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13725

> <Molecular_Formula>
C32H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.444075

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   29.1670   -7.6090    0.0000 C   0  0
   29.1670   -8.4340    0.0000 C   0  0  1  0  0  0
   28.4520   -8.8460    0.0000 C   0  0
   29.8810   -7.1960    0.0000 O   0  0
   27.7380   -8.4340    0.0000 O   0  0
   29.8810   -8.8460    0.0000 O   0  0
   24.1650   -9.6710    0.0000 C   0  0
   23.4510  -10.0840    0.0000 C   0  0
   22.7360   -9.6710    0.0000 C   0  0
   22.0220  -10.0840    0.0000 C   0  0
   21.3080   -9.6710    0.0000 C   0  0
   21.3080   -8.8460    0.0000 C   0  0
   22.0220   -8.4340    0.0000 C   0  0
   22.7360   -8.8460    0.0000 C   0  0
   23.4510   -8.4340    0.0000 C   0  0
   24.1650   -8.8460    0.0000 C   0  0
   24.8800   -8.4340    0.0000 C   0  0
   25.5940   -8.8460    0.0000 C   0  0
   26.3090   -8.4340    0.0000 C   0  0
   27.0230   -8.8460    0.0000 C   0  0
   27.0230   -9.6710    0.0000 O   0  0
   41.3130   -8.8460    0.0000 C   0  0
   40.5980   -8.4340    0.0000 C   0  0
   39.8840   -8.8460    0.0000 C   0  0
   39.1690   -8.4340    0.0000 C   0  0
   38.4550   -8.8460    0.0000 C   0  0
   37.7400   -8.4340    0.0000 C   0  0
   37.0260   -8.8460    0.0000 C   0  0
   36.3110   -8.4340    0.0000 C   0  0
   35.5970   -8.8460    0.0000 C   0  0
   34.8820   -8.4340    0.0000 C   0  0
   34.1680   -8.8460    0.0000 C   0  0
   33.4540   -8.4340    0.0000 C   0  0
   32.7390   -8.8460    0.0000 C   0  0
   32.0250   -8.4340    0.0000 C   0  0
   31.3100   -8.8460    0.0000 C   0  0
   30.5960   -8.4340    0.0000 C   0  0
   30.5960   -7.6090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/16:0/0:0)

> <Source_Id>
HMDB07040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13726

> <Molecular_Formula>
C33H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.459725

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   27.3730   -2.2810    0.0000 C   0  0
   27.3730   -1.4560    0.0000 C   0  0  1  0  0  0
   26.6590   -1.0430    0.0000 C   0  0
   28.0880   -2.6930    0.0000 O   0  0
   25.9440   -1.4560    0.0000 O   0  0
   28.0880   -1.0430    0.0000 O   0  0
   20.2290   -3.9310    0.0000 C   0  0
   19.5140   -3.5180    0.0000 C   0  0
   19.5140   -2.6930    0.0000 C   0  0
   18.8000   -2.2810    0.0000 C   0  0
   18.8000   -1.4560    0.0000 C   0  0
   19.5140   -1.0430    0.0000 C   0  0
   20.2290   -1.4560    0.0000 C   0  0
   20.9430   -1.0430    0.0000 C   0  0
   21.6580   -1.4560    0.0000 C   0  0
   22.3720   -1.0430    0.0000 C   0  0
   23.0870   -1.4560    0.0000 C   0  0
   23.8010   -1.0430    0.0000 C   0  0
   24.5160   -1.4560    0.0000 C   0  0
   25.2300   -1.0430    0.0000 C   0  0
   25.2300   -0.2180    0.0000 O   0  0
   33.0890    2.6690    0.0000 C   0  0
   33.8040    2.2570    0.0000 C   0  0
   33.8040    1.4320    0.0000 C   0  0
   34.5180    1.0190    0.0000 C   0  0
   34.5180    0.1940    0.0000 C   0  0
   35.2330   -0.2180    0.0000 C   0  0
   35.2330   -1.0430    0.0000 C   0  0
   34.5180   -1.4560    0.0000 C   0  0
   33.8040   -1.0430    0.0000 C   0  0
   33.0890   -1.4560    0.0000 C   0  0
   32.3750   -1.0430    0.0000 C   0  0
   31.6600   -1.4560    0.0000 C   0  0
   30.9460   -1.0430    0.0000 C   0  0
   30.2310   -1.4560    0.0000 C   0  0
   29.5170   -1.0430    0.0000 C   0  0
   28.8020   -1.4560    0.0000 C   0  0
   28.8020   -2.2810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07041

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13727

> <Molecular_Formula>
C33H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.444075

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   29.3130   -7.9380    0.0000 C   0  0
   29.3130   -8.7630    0.0000 C   0  0  1  0  0  0
   28.5990   -9.1760    0.0000 C   0  0
   30.0280   -7.5260    0.0000 O   0  0
   27.8840   -8.7630    0.0000 O   0  0
   30.0280   -9.1760    0.0000 O   0  0
   24.3120  -10.0010    0.0000 C   0  0
   23.5980  -10.4130    0.0000 C   0  0
   22.8830  -10.0010    0.0000 C   0  0
   22.1690  -10.4130    0.0000 C   0  0
   21.4540  -10.0010    0.0000 C   0  0
   21.4540   -9.1760    0.0000 C   0  0
   22.1690   -8.7630    0.0000 C   0  0
   22.8830   -9.1760    0.0000 C   0  0
   23.5980   -8.7630    0.0000 C   0  0
   24.3120   -9.1760    0.0000 C   0  0
   25.0260   -8.7630    0.0000 C   0  0
   25.7410   -9.1760    0.0000 C   0  0
   26.4550   -8.7630    0.0000 C   0  0
   27.1700   -9.1760    0.0000 C   0  0
   27.1700  -10.0010    0.0000 O   0  0
   42.8880   -9.1760    0.0000 C   0  0
   42.1740   -8.7630    0.0000 C   0  0
   41.4590   -9.1760    0.0000 C   0  0
   40.7450   -8.7630    0.0000 C   0  0
   40.0300   -9.1760    0.0000 C   0  0
   39.3160   -8.7630    0.0000 C   0  0
   38.6010   -9.1760    0.0000 C   0  0
   37.8870   -8.7630    0.0000 C   0  0
   37.1720   -9.1760    0.0000 C   0  0
   36.4580   -8.7630    0.0000 C   0  0
   35.7440   -9.1760    0.0000 C   0  0
   35.0290   -8.7630    0.0000 C   0  0
   34.3150   -9.1760    0.0000 C   0  0
   33.6000   -8.7630    0.0000 C   0  0
   32.8860   -9.1760    0.0000 C   0  0
   32.1710   -8.7630    0.0000 C   0  0
   31.4570   -9.1760    0.0000 C   0  0
   30.7420   -8.7630    0.0000 C   0  0
   30.7420   -7.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:0/0:0)

> <Source_Id>
HMDB07042

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13728

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   27.5520   -1.9950    0.0000 C   0  0
   27.5520   -1.1700    0.0000 C   0  0  1  0  0  0
   26.8380   -0.7570    0.0000 C   0  0
   28.2670   -2.4070    0.0000 O   0  0
   26.1240   -1.1700    0.0000 O   0  0
   28.2670   -0.7570    0.0000 O   0  0
   20.4080   -3.6450    0.0000 C   0  0
   19.6930   -3.2320    0.0000 C   0  0
   19.6930   -2.4070    0.0000 C   0  0
   18.9790   -1.9950    0.0000 C   0  0
   18.9790   -1.1700    0.0000 C   0  0
   19.6930   -0.7570    0.0000 C   0  0
   20.4080   -1.1700    0.0000 C   0  0
   21.1220   -0.7570    0.0000 C   0  0
   21.8370   -1.1700    0.0000 C   0  0
   22.5510   -0.7570    0.0000 C   0  0
   23.2660   -1.1700    0.0000 C   0  0
   23.9800   -0.7570    0.0000 C   0  0
   24.6950   -1.1700    0.0000 C   0  0
   25.4090   -0.7570    0.0000 C   0  0
   25.4090    0.0680    0.0000 O   0  0
   34.6970    2.9550    0.0000 C   0  0
   35.4120    2.5430    0.0000 C   0  0
   35.4120    1.7180    0.0000 C   0  0
   36.1260    1.3050    0.0000 C   0  0
   36.1260    0.4800    0.0000 C   0  0
   36.8410    0.0680    0.0000 C   0  0
   36.8410   -0.7570    0.0000 C   0  0
   36.1260   -1.1700    0.0000 C   0  0
   35.4120   -0.7570    0.0000 C   0  0
   34.6970   -1.1700    0.0000 C   0  0
   33.9830   -0.7570    0.0000 C   0  0
   33.2680   -1.1700    0.0000 C   0  0
   32.5540   -0.7570    0.0000 C   0  0
   31.8390   -1.1700    0.0000 C   0  0
   31.1250   -0.7570    0.0000 C   0  0
   30.4100   -1.1700    0.0000 C   0  0
   29.6960   -0.7570    0.0000 C   0  0
   28.9810   -1.1700    0.0000 C   0  0
   28.9810   -1.9950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07043

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13729

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   27.1000   -1.9770    0.0000 C   0  0
   27.1000   -1.1520    0.0000 C   0  0  1  0  0  0
   26.3850   -0.7400    0.0000 C   0  0
   27.8140   -2.3900    0.0000 O   0  0
   25.6710   -1.1520    0.0000 O   0  0
   27.8140   -0.7400    0.0000 O   0  0
   19.9550   -3.6270    0.0000 C   0  0
   19.2400   -3.2150    0.0000 C   0  0
   19.2400   -2.3900    0.0000 C   0  0
   18.5260   -1.9770    0.0000 C   0  0
   18.5260   -1.1520    0.0000 C   0  0
   19.2400   -0.7400    0.0000 C   0  0
   19.9550   -1.1520    0.0000 C   0  0
   20.6700   -0.7400    0.0000 C   0  0
   21.3840   -1.1520    0.0000 C   0  0
   22.0980   -0.7400    0.0000 C   0  0
   22.8130   -1.1520    0.0000 C   0  0
   23.5270   -0.7400    0.0000 C   0  0
   24.2420   -1.1520    0.0000 C   0  0
   24.9560   -0.7400    0.0000 C   0  0
   24.9560    0.0850    0.0000 O   0  0
   32.1010    4.2100    0.0000 C   0  0
   32.8160    3.7980    0.0000 C   0  0
   32.8160    2.9730    0.0000 C   0  0
   33.5300    2.5600    0.0000 C   0  0
   33.5300    1.7350    0.0000 C   0  0
   34.2440    1.3230    0.0000 C   0  0
   34.2440    0.4980    0.0000 C   0  0
   34.9590    0.0850    0.0000 C   0  0
   34.9590   -0.7400    0.0000 C   0  0
   34.2440   -1.1520    0.0000 C   0  0
   33.5300   -0.7400    0.0000 C   0  0
   32.8160   -1.1520    0.0000 C   0  0
   32.1010   -0.7400    0.0000 C   0  0
   31.3860   -1.1520    0.0000 C   0  0
   30.6720   -0.7400    0.0000 C   0  0
   29.9580   -1.1520    0.0000 C   0  0
   29.2430   -0.7400    0.0000 C   0  0
   28.5290   -1.1520    0.0000 C   0  0
   28.5290   -1.9770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07044

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13730

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   27.3110   -2.0640    0.0000 C   0  0
   27.3110   -1.2390    0.0000 C   0  0  1  0  0  0
   26.5960   -0.8270    0.0000 C   0  0
   28.0260   -2.4770    0.0000 O   0  0
   25.8820   -1.2390    0.0000 O   0  0
   28.0260   -0.8270    0.0000 O   0  0
   20.1660   -3.7140    0.0000 C   0  0
   19.4520   -3.3020    0.0000 C   0  0
   19.4520   -2.4770    0.0000 C   0  0
   18.7370   -2.0640    0.0000 C   0  0
   18.7370   -1.2390    0.0000 C   0  0
   19.4520   -0.8270    0.0000 C   0  0
   20.1660   -1.2390    0.0000 C   0  0
   20.8810   -0.8270    0.0000 C   0  0
   21.5950   -1.2390    0.0000 C   0  0
   22.3100   -0.8270    0.0000 C   0  0
   23.0240   -1.2390    0.0000 C   0  0
   23.7390   -0.8270    0.0000 C   0  0
   24.4530   -1.2390    0.0000 C   0  0
   25.1680   -0.8270    0.0000 C   0  0
   25.1680   -0.0020    0.0000 O   0  0
   32.3120    1.6480    0.0000 C   0  0
   33.0270    1.2360    0.0000 C   0  0
   33.7410    1.6480    0.0000 C   0  0
   34.4560    1.2360    0.0000 C   0  0
   35.1700    1.6480    0.0000 C   0  0
   35.8850    1.2360    0.0000 C   0  0
   35.8850    0.4110    0.0000 C   0  0
   35.1700   -0.0020    0.0000 C   0  0
   35.1700   -0.8270    0.0000 C   0  0
   34.4560   -1.2390    0.0000 C   0  0
   33.7410   -0.8270    0.0000 C   0  0
   33.0270   -1.2390    0.0000 C   0  0
   32.3120   -0.8270    0.0000 C   0  0
   31.5980   -1.2390    0.0000 C   0  0
   30.8830   -0.8270    0.0000 C   0  0
   30.1690   -1.2390    0.0000 C   0  0
   29.4540   -0.8270    0.0000 C   0  0
   28.7400   -1.2390    0.0000 C   0  0
   28.7400   -2.0640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07045

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13731

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   28.4380   -6.6910    0.0000 C   0  0
   28.4380   -7.5160    0.0000 C   0  0  1  0  0  0
   27.7240   -7.9280    0.0000 C   0  0
   29.1520   -6.2780    0.0000 O   0  0
   27.0090   -7.5160    0.0000 O   0  0
   29.1520   -7.9280    0.0000 O   0  0
   23.4370   -8.7530    0.0000 C   0  0
   22.7220   -9.1660    0.0000 C   0  0
   22.0080   -8.7530    0.0000 C   0  0
   21.2930   -9.1660    0.0000 C   0  0
   20.5790   -8.7530    0.0000 C   0  0
   20.5790   -7.9280    0.0000 C   0  0
   21.2930   -7.5160    0.0000 C   0  0
   22.0080   -7.9280    0.0000 C   0  0
   22.7220   -7.5160    0.0000 C   0  0
   23.4370   -7.9280    0.0000 C   0  0
   24.1510   -7.5160    0.0000 C   0  0
   24.8660   -7.9280    0.0000 C   0  0
   25.5800   -7.5160    0.0000 C   0  0
   26.2940   -7.9280    0.0000 C   0  0
   26.2940   -8.7530    0.0000 O   0  0
   31.2960   -6.6910    0.0000 C   0  0
   32.0100   -6.2780    0.0000 C   0  0
   32.0100   -5.4530    0.0000 C   0  0
   32.7250   -5.0410    0.0000 C   0  0
   32.7250   -4.2160    0.0000 C   0  0
   33.4390   -3.8030    0.0000 C   0  0
   34.1540   -4.2160    0.0000 C   0  0
   34.1540   -5.0410    0.0000 C   0  0
   34.8680   -5.4530    0.0000 C   0  0
   34.8680   -6.2780    0.0000 C   0  0
   34.1540   -6.6910    0.0000 C   0  0
   34.1540   -7.5160    0.0000 C   0  0
   33.4390   -7.9280    0.0000 C   0  0
   32.7250   -7.5160    0.0000 C   0  0
   32.0100   -7.9280    0.0000 C   0  0
   31.2960   -7.5160    0.0000 C   0  0
   30.5810   -7.9280    0.0000 C   0  0
   29.8670   -7.5160    0.0000 C   0  0
   29.8670   -6.6910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07046

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13732

> <Molecular_Formula>
C35H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.444075

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   27.3110   -1.9350    0.0000 C   0  0
   27.3110   -1.1100    0.0000 C   0  0  1  0  0  0
   26.5960   -0.6980    0.0000 C   0  0
   28.0260   -2.3480    0.0000 O   0  0
   25.8820   -1.1100    0.0000 O   0  0
   28.0260   -0.6980    0.0000 O   0  0
   20.1660   -3.5850    0.0000 C   0  0
   19.4520   -3.1730    0.0000 C   0  0
   19.4520   -2.3480    0.0000 C   0  0
   18.7370   -1.9350    0.0000 C   0  0
   18.7370   -1.1100    0.0000 C   0  0
   19.4520   -0.6980    0.0000 C   0  0
   20.1660   -1.1100    0.0000 C   0  0
   20.8810   -0.6980    0.0000 C   0  0
   21.5950   -1.1100    0.0000 C   0  0
   22.3100   -0.6980    0.0000 C   0  0
   23.0240   -1.1100    0.0000 C   0  0
   23.7390   -0.6980    0.0000 C   0  0
   24.4530   -1.1100    0.0000 C   0  0
   25.1680   -0.6980    0.0000 C   0  0
   25.1680    0.1270    0.0000 O   0  0
   33.0270    3.0150    0.0000 C   0  0
   33.7410    2.6020    0.0000 C   0  0
   34.4560    3.0150    0.0000 C   0  0
   35.1700    2.6020    0.0000 C   0  0
   35.1700    1.7770    0.0000 C   0  0
   35.8850    1.3650    0.0000 C   0  0
   35.8850    0.5400    0.0000 C   0  0
   35.1700    0.1270    0.0000 C   0  0
   35.1700   -0.6980    0.0000 C   0  0
   34.4560   -1.1100    0.0000 C   0  0
   33.7410   -0.6980    0.0000 C   0  0
   33.0270   -1.1100    0.0000 C   0  0
   32.3120   -0.6980    0.0000 C   0  0
   31.5980   -1.1100    0.0000 C   0  0
   30.8830   -0.6980    0.0000 C   0  0
   30.1690   -1.1100    0.0000 C   0  0
   29.4540   -0.6980    0.0000 C   0  0
   28.7400   -1.1100    0.0000 C   0  0
   28.7400   -1.9350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07047

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13733

> <Molecular_Formula>
C35H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.444075

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   28.4380   -6.5410    0.0000 C   0  0
   28.4380   -7.3660    0.0000 C   0  0  1  0  0  0
   27.7240   -7.7790    0.0000 C   0  0
   29.1520   -6.1290    0.0000 O   0  0
   27.0090   -7.3660    0.0000 O   0  0
   29.1520   -7.7790    0.0000 O   0  0
   23.4370   -8.6040    0.0000 C   0  0
   22.7220   -9.0160    0.0000 C   0  0
   22.0080   -8.6040    0.0000 C   0  0
   21.2930   -9.0160    0.0000 C   0  0
   20.5790   -8.6040    0.0000 C   0  0
   20.5790   -7.7790    0.0000 C   0  0
   21.2930   -7.3660    0.0000 C   0  0
   22.0080   -7.7790    0.0000 C   0  0
   22.7220   -7.3660    0.0000 C   0  0
   23.4370   -7.7790    0.0000 C   0  0
   24.1510   -7.3660    0.0000 C   0  0
   24.8660   -7.7790    0.0000 C   0  0
   25.5800   -7.3660    0.0000 C   0  0
   26.2940   -7.7790    0.0000 C   0  0
   26.2940   -8.6040    0.0000 O   0  0
   30.5810   -5.3040    0.0000 C   0  0
   31.2960   -4.8910    0.0000 C   0  0
   31.2960   -4.0660    0.0000 C   0  0
   32.0100   -3.6540    0.0000 C   0  0
   32.7250   -4.0660    0.0000 C   0  0
   33.4390   -3.6540    0.0000 C   0  0
   34.1540   -4.0660    0.0000 C   0  0
   34.1540   -4.8910    0.0000 C   0  0
   34.8680   -5.3040    0.0000 C   0  0
   34.8680   -6.1290    0.0000 C   0  0
   34.1540   -6.5410    0.0000 C   0  0
   34.1540   -7.3660    0.0000 C   0  0
   33.4390   -7.7790    0.0000 C   0  0
   32.7250   -7.3660    0.0000 C   0  0
   32.0100   -7.7790    0.0000 C   0  0
   31.2960   -7.3660    0.0000 C   0  0
   30.5810   -7.7790    0.0000 C   0  0
   29.8670   -7.3660    0.0000 C   0  0
   29.8670   -6.5410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07048

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13734

> <Molecular_Formula>
C35H58O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.428425

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   29.4370   -8.2700    0.0000 C   0  0
   29.4370   -9.0950    0.0000 C   0  0  1  0  0  0
   28.7230   -9.5080    0.0000 C   0  0
   30.1520   -7.8580    0.0000 O   0  0
   28.0080   -9.0950    0.0000 O   0  0
   30.1520   -9.5080    0.0000 O   0  0
   24.4360  -10.3330    0.0000 C   0  0
   23.7220  -10.7450    0.0000 C   0  0
   23.0070  -10.3330    0.0000 C   0  0
   22.2930  -10.7450    0.0000 C   0  0
   21.5780  -10.3330    0.0000 C   0  0
   21.5780   -9.5080    0.0000 C   0  0
   22.2930   -9.0950    0.0000 C   0  0
   23.0070   -9.5080    0.0000 C   0  0
   23.7220   -9.0950    0.0000 C   0  0
   24.4360   -9.5080    0.0000 C   0  0
   25.1500   -9.0950    0.0000 C   0  0
   25.8650   -9.5080    0.0000 C   0  0
   26.5790   -9.0950    0.0000 C   0  0
   27.2940   -9.5080    0.0000 C   0  0
   27.2940  -10.3330    0.0000 O   0  0
   44.4410   -9.5080    0.0000 C   0  0
   43.7270   -9.0950    0.0000 C   0  0
   43.0120   -9.5080    0.0000 C   0  0
   42.2980   -9.0950    0.0000 C   0  0
   41.5830   -9.5080    0.0000 C   0  0
   40.8690   -9.0950    0.0000 C   0  0
   40.1540   -9.5080    0.0000 C   0  0
   39.4400   -9.0950    0.0000 C   0  0
   38.7250   -9.5080    0.0000 C   0  0
   38.0110   -9.0950    0.0000 C   0  0
   37.2960   -9.5080    0.0000 C   0  0
   36.5820   -9.0950    0.0000 C   0  0
   35.8680   -9.5080    0.0000 C   0  0
   35.1530   -9.0950    0.0000 C   0  0
   34.4390   -9.5080    0.0000 C   0  0
   33.7240   -9.0950    0.0000 C   0  0
   33.0100   -9.5080    0.0000 C   0  0
   32.2950   -9.0950    0.0000 C   0  0
   31.5810   -9.5080    0.0000 C   0  0
   30.8660   -9.0950    0.0000 C   0  0
   30.8660   -8.2700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:0/0:0)

> <Source_Id>
HMDB07049

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13735

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   27.2740   -1.6860    0.0000 C   0  0
   27.2740   -0.8610    0.0000 C   0  0  1  0  0  0
   26.5600   -0.4480    0.0000 C   0  0
   27.9890   -2.0980    0.0000 O   0  0
   25.8450   -0.8610    0.0000 O   0  0
   27.9890   -0.4480    0.0000 O   0  0
   20.1300   -3.3360    0.0000 C   0  0
   19.4150   -2.9230    0.0000 C   0  0
   19.4150   -2.0980    0.0000 C   0  0
   18.7010   -1.6860    0.0000 C   0  0
   18.7010   -0.8610    0.0000 C   0  0
   19.4150   -0.4480    0.0000 C   0  0
   20.1300   -0.8610    0.0000 C   0  0
   20.8440   -0.4480    0.0000 C   0  0
   21.5580   -0.8610    0.0000 C   0  0
   22.2730   -0.4480    0.0000 C   0  0
   22.9880   -0.8610    0.0000 C   0  0
   23.7020   -0.4480    0.0000 C   0  0
   24.4160   -0.8610    0.0000 C   0  0
   25.1310   -0.4480    0.0000 C   0  0
   25.1310    0.3770    0.0000 O   0  0
   33.7040    4.5020    0.0000 C   0  0
   34.4190    4.0890    0.0000 C   0  0
   34.4190    3.2640    0.0000 C   0  0
   35.1340    2.8520    0.0000 C   0  0
   35.1340    2.0270    0.0000 C   0  0
   35.8480    1.6140    0.0000 C   0  0
   35.8480    0.7890    0.0000 C   0  0
   36.5620    0.3770    0.0000 C   0  0
   36.5620   -0.4480    0.0000 C   0  0
   35.8480   -0.8610    0.0000 C   0  0
   35.1340   -0.4480    0.0000 C   0  0
   34.4190   -0.8610    0.0000 C   0  0
   33.7040   -0.4480    0.0000 C   0  0
   32.9900   -0.8610    0.0000 C   0  0
   32.2760   -0.4480    0.0000 C   0  0
   31.5610   -0.8610    0.0000 C   0  0
   30.8470   -0.4480    0.0000 C   0  0
   30.1320   -0.8610    0.0000 C   0  0
   29.4180   -0.4480    0.0000 C   0  0
   28.7030   -0.8610    0.0000 C   0  0
   28.7030   -1.6860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07050

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13736

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   27.4760   -1.7690    0.0000 C   0  0
   27.4760   -0.9440    0.0000 C   0  0  1  0  0  0
   26.7610   -0.5310    0.0000 C   0  0
   28.1900   -2.1810    0.0000 O   0  0
   26.0470   -0.9440    0.0000 O   0  0
   28.1900   -0.5310    0.0000 O   0  0
   20.3310   -3.4190    0.0000 C   0  0
   19.6170   -3.0060    0.0000 C   0  0
   19.6170   -2.1810    0.0000 C   0  0
   18.9020   -1.7690    0.0000 C   0  0
   18.9020   -0.9440    0.0000 C   0  0
   19.6170   -0.5310    0.0000 C   0  0
   20.3310   -0.9440    0.0000 C   0  0
   21.0460   -0.5310    0.0000 C   0  0
   21.7600   -0.9440    0.0000 C   0  0
   22.4740   -0.5310    0.0000 C   0  0
   23.1890   -0.9440    0.0000 C   0  0
   23.9030   -0.5310    0.0000 C   0  0
   24.6180   -0.9440    0.0000 C   0  0
   25.3320   -0.5310    0.0000 C   0  0
   25.3320    0.2940    0.0000 O   0  0
   33.9060    1.9440    0.0000 C   0  0
   34.6200    1.5310    0.0000 C   0  0
   35.3350    1.9440    0.0000 C   0  0
   36.0490    1.5310    0.0000 C   0  0
   36.7640    1.9440    0.0000 C   0  0
   37.4780    1.5310    0.0000 C   0  0
   37.4780    0.7060    0.0000 C   0  0
   36.7640    0.2940    0.0000 C   0  0
   36.7640   -0.5310    0.0000 C   0  0
   36.0490   -0.9440    0.0000 C   0  0
   35.3350   -0.5310    0.0000 C   0  0
   34.6200   -0.9440    0.0000 C   0  0
   33.9060   -0.5310    0.0000 C   0  0
   33.1920   -0.9440    0.0000 C   0  0
   32.4770   -0.5310    0.0000 C   0  0
   31.7630   -0.9440    0.0000 C   0  0
   31.0480   -0.5310    0.0000 C   0  0
   30.3340   -0.9440    0.0000 C   0  0
   29.6190   -0.5310    0.0000 C   0  0
   28.9050   -0.9440    0.0000 C   0  0
   28.9050   -1.7690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07051

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13737

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   25.6630   -1.6950    0.0000 C   0  0
   25.6630   -0.8700    0.0000 C   0  0  1  0  0  0
   24.9480   -0.4580    0.0000 C   0  0
   26.3770   -2.1080    0.0000 O   0  0
   24.2340   -0.8700    0.0000 O   0  0
   26.3770   -0.4580    0.0000 O   0  0
   18.5180   -3.3450    0.0000 C   0  0
   17.8040   -2.9330    0.0000 C   0  0
   17.8040   -2.1080    0.0000 C   0  0
   17.0890   -1.6950    0.0000 C   0  0
   17.0890   -0.8700    0.0000 C   0  0
   17.8040   -0.4580    0.0000 C   0  0
   18.5180   -0.8700    0.0000 C   0  0
   19.2320   -0.4580    0.0000 C   0  0
   19.9470   -0.8700    0.0000 C   0  0
   20.6610   -0.4580    0.0000 C   0  0
   21.3760   -0.8700    0.0000 C   0  0
   22.0900   -0.4580    0.0000 C   0  0
   22.8050   -0.8700    0.0000 C   0  0
   23.5190   -0.4580    0.0000 C   0  0
   23.5190    0.3670    0.0000 O   0  0
   26.3770    6.9670    0.0000 C   0  0
   27.0920    6.5550    0.0000 C   0  0
   27.0920    5.7300    0.0000 C   0  0
   27.8060    5.3170    0.0000 C   0  0
   27.8060    4.4920    0.0000 C   0  0
   28.5210    4.0800    0.0000 C   0  0
   28.5210    3.2550    0.0000 C   0  0
   29.2350    2.8420    0.0000 C   0  0
   29.9500    3.2550    0.0000 C   0  0
   30.6640    2.8420    0.0000 C   0  0
   30.6640    2.0170    0.0000 C   0  0
   31.3780    1.6050    0.0000 C   0  0
   31.3780    0.7800    0.0000 C   0  0
   30.6640    0.3670    0.0000 C   0  0
   30.6640   -0.4580    0.0000 C   0  0
   29.9500   -0.8700    0.0000 C   0  0
   29.2350   -0.4580    0.0000 C   0  0
   28.5210   -0.8700    0.0000 C   0  0
   27.8060   -0.4580    0.0000 C   0  0
   27.0920   -0.8700    0.0000 C   0  0
   27.0920   -1.6950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07052

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13738

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   28.6030   -7.0810    0.0000 C   0  0
   28.6030   -7.9060    0.0000 C   0  0  1  0  0  0
   27.8880   -8.3180    0.0000 C   0  0
   29.3170   -6.6680    0.0000 O   0  0
   27.1740   -7.9060    0.0000 O   0  0
   29.3170   -8.3180    0.0000 O   0  0
   23.6010   -9.1430    0.0000 C   0  0
   22.8870   -9.5560    0.0000 C   0  0
   22.1720   -9.1430    0.0000 C   0  0
   21.4580   -9.5560    0.0000 C   0  0
   20.7440   -9.1430    0.0000 C   0  0
   20.7440   -8.3180    0.0000 C   0  0
   21.4580   -7.9060    0.0000 C   0  0
   22.1720   -8.3180    0.0000 C   0  0
   22.8870   -7.9060    0.0000 C   0  0
   23.6010   -8.3180    0.0000 C   0  0
   24.3160   -7.9060    0.0000 C   0  0
   25.0300   -8.3180    0.0000 C   0  0
   25.7450   -7.9060    0.0000 C   0  0
   26.4590   -8.3180    0.0000 C   0  0
   26.4590   -9.1430    0.0000 O   0  0
   32.8900   -7.0810    0.0000 C   0  0
   33.6040   -6.6680    0.0000 C   0  0
   33.6040   -5.8430    0.0000 C   0  0
   34.3180   -5.4310    0.0000 C   0  0
   34.3180   -4.6060    0.0000 C   0  0
   35.0330   -4.1930    0.0000 C   0  0
   35.7470   -4.6060    0.0000 C   0  0
   35.7470   -5.4310    0.0000 C   0  0
   36.4620   -5.8430    0.0000 C   0  0
   36.4620   -6.6680    0.0000 C   0  0
   35.7470   -7.0810    0.0000 C   0  0
   35.7470   -7.9060    0.0000 C   0  0
   35.0330   -8.3180    0.0000 C   0  0
   34.3180   -7.9060    0.0000 C   0  0
   33.6040   -8.3180    0.0000 C   0  0
   32.8900   -7.9060    0.0000 C   0  0
   32.1750   -8.3180    0.0000 C   0  0
   31.4610   -7.9060    0.0000 C   0  0
   30.7460   -8.3180    0.0000 C   0  0
   30.0320   -7.9060    0.0000 C   0  0
   30.0320   -7.0810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07053

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13739

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   26.0940   -2.1100    0.0000 C   0  0
   26.0940   -1.2860    0.0000 C   0  0  1  0  0  0
   25.3800   -0.8730    0.0000 C   0  0
   26.8090   -2.5230    0.0000 O   0  0
   24.6650   -1.2860    0.0000 O   0  0
   26.8090   -0.8730    0.0000 O   0  0
   18.9500   -3.7600    0.0000 C   0  0
   18.2350   -3.3480    0.0000 C   0  0
   18.2350   -2.5230    0.0000 C   0  0
   17.5210   -2.1100    0.0000 C   0  0
   17.5210   -1.2860    0.0000 C   0  0
   18.2350   -0.8730    0.0000 C   0  0
   18.9500   -1.2860    0.0000 C   0  0
   19.6640   -0.8730    0.0000 C   0  0
   20.3790   -1.2860    0.0000 C   0  0
   21.0930   -0.8730    0.0000 C   0  0
   21.8080   -1.2860    0.0000 C   0  0
   22.5220   -0.8730    0.0000 C   0  0
   23.2360   -1.2860    0.0000 C   0  0
   23.9510   -0.8730    0.0000 C   0  0
   23.9510   -0.0480    0.0000 O   0  0
   30.3810    0.3640    0.0000 C   0  0
   29.6670   -0.0480    0.0000 C   0  0
   28.9520    0.3640    0.0000 C   0  0
   28.9520    1.1900    0.0000 C   0  0
   28.2380    1.6020    0.0000 C   0  0
   28.2380    2.4270    0.0000 C   0  0
   28.9520    2.8400    0.0000 C   0  0
   29.6670    2.4270    0.0000 C   0  0
   30.3810    2.8400    0.0000 C   0  0
   31.0960    2.4270    0.0000 C   0  0
   31.0960    1.6020    0.0000 C   0  0
   31.8100    1.1900    0.0000 C   0  0
   31.8100    0.3640    0.0000 C   0  0
   31.0960   -0.0480    0.0000 C   0  0
   31.0960   -0.8730    0.0000 C   0  0
   30.3810   -1.2860    0.0000 C   0  0
   29.6670   -0.8730    0.0000 C   0  0
   28.9520   -1.2860    0.0000 C   0  0
   28.2380   -0.8730    0.0000 C   0  0
   27.5230   -1.2860    0.0000 C   0  0
   27.5230   -2.1100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07054

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13740

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   28.6030   -6.9380    0.0000 C   0  0
   28.6030   -7.7630    0.0000 C   0  0  1  0  0  0
   27.8880   -8.1760    0.0000 C   0  0
   29.3170   -6.5260    0.0000 O   0  0
   27.1740   -7.7630    0.0000 O   0  0
   29.3170   -8.1760    0.0000 O   0  0
   23.6010   -9.0010    0.0000 C   0  0
   22.8870   -9.4130    0.0000 C   0  0
   22.1720   -9.0010    0.0000 C   0  0
   21.4580   -9.4130    0.0000 C   0  0
   20.7440   -9.0010    0.0000 C   0  0
   20.7440   -8.1760    0.0000 C   0  0
   21.4580   -7.7630    0.0000 C   0  0
   22.1720   -8.1760    0.0000 C   0  0
   22.8870   -7.7630    0.0000 C   0  0
   23.6010   -8.1760    0.0000 C   0  0
   24.3160   -7.7630    0.0000 C   0  0
   25.0300   -8.1760    0.0000 C   0  0
   25.7450   -7.7630    0.0000 C   0  0
   26.4590   -8.1760    0.0000 C   0  0
   26.4590   -9.0010    0.0000 O   0  0
   32.1750   -5.7010    0.0000 C   0  0
   32.8900   -5.2880    0.0000 C   0  0
   32.8900   -4.4630    0.0000 C   0  0
   33.6040   -4.0510    0.0000 C   0  0
   34.3180   -4.4630    0.0000 C   0  0
   35.0330   -4.0510    0.0000 C   0  0
   35.7470   -4.4630    0.0000 C   0  0
   35.7470   -5.2880    0.0000 C   0  0
   36.4620   -5.7010    0.0000 C   0  0
   36.4620   -6.5260    0.0000 C   0  0
   35.7470   -6.9380    0.0000 C   0  0
   35.7470   -7.7630    0.0000 C   0  0
   35.0330   -8.1760    0.0000 C   0  0
   34.3180   -7.7630    0.0000 C   0  0
   33.6040   -8.1760    0.0000 C   0  0
   32.8900   -7.7630    0.0000 C   0  0
   32.1750   -8.1760    0.0000 C   0  0
   31.4610   -7.7630    0.0000 C   0  0
   30.7460   -8.1760    0.0000 C   0  0
   30.0320   -7.7630    0.0000 C   0  0
   30.0320   -6.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07055

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13741

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   25.9790   -2.1870    0.0000 C   0  0
   25.9790   -1.3620    0.0000 C   0  0  1  0  0  0
   25.2650   -0.9490    0.0000 C   0  0
   26.6940   -2.5990    0.0000 O   0  0
   24.5500   -1.3620    0.0000 O   0  0
   26.6940   -0.9490    0.0000 O   0  0
   18.8340   -3.8370    0.0000 C   0  0
   18.1200   -3.4240    0.0000 C   0  0
   18.1200   -2.5990    0.0000 C   0  0
   17.4060   -2.1870    0.0000 C   0  0
   17.4060   -1.3620    0.0000 C   0  0
   18.1200   -0.9490    0.0000 C   0  0
   18.8340   -1.3620    0.0000 C   0  0
   19.5490   -0.9490    0.0000 C   0  0
   20.2640   -1.3620    0.0000 C   0  0
   20.9780   -0.9490    0.0000 C   0  0
   21.6920   -1.3620    0.0000 C   0  0
   22.4070   -0.9490    0.0000 C   0  0
   23.1210   -1.3620    0.0000 C   0  0
   23.8360   -0.9490    0.0000 C   0  0
   23.8360   -0.1240    0.0000 O   0  0
   28.8370    0.2880    0.0000 C   0  0
   28.1230   -0.1240    0.0000 C   0  0
   27.4080    0.2880    0.0000 C   0  0
   27.4080    1.1130    0.0000 C   0  0
   28.1230    1.5260    0.0000 C   0  0
   28.1230    2.3510    0.0000 C   0  0
   28.8370    2.7630    0.0000 C   0  0
   29.5520    2.3510    0.0000 C   0  0
   30.2660    2.7630    0.0000 C   0  0
   30.9800    2.3510    0.0000 C   0  0
   30.9800    1.5260    0.0000 C   0  0
   31.6950    1.1130    0.0000 C   0  0
   31.6950    0.2880    0.0000 C   0  0
   30.9800   -0.1240    0.0000 C   0  0
   30.9800   -0.9490    0.0000 C   0  0
   30.2660   -1.3620    0.0000 C   0  0
   29.5520   -0.9490    0.0000 C   0  0
   28.8370   -1.3620    0.0000 C   0  0
   28.1230   -0.9490    0.0000 C   0  0
   27.4080   -1.3620    0.0000 C   0  0
   27.4080   -2.1870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07056

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13742

> <Molecular_Formula>
C37H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.444075

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   29.5420   -8.6040    0.0000 C   0  0
   29.5420   -9.4300    0.0000 C   0  0  1  0  0  0
   28.8270   -9.8420    0.0000 C   0  0
   30.2560   -8.1920    0.0000 O   0  0
   28.1130   -9.4300    0.0000 O   0  0
   30.2560   -9.8420    0.0000 O   0  0
   24.5400  -10.6670    0.0000 C   0  0
   23.8260  -11.0800    0.0000 C   0  0
   23.1120  -10.6670    0.0000 C   0  0
   22.3970  -11.0800    0.0000 C   0  0
   21.6830  -10.6670    0.0000 C   0  0
   21.6830   -9.8420    0.0000 C   0  0
   22.3970   -9.4300    0.0000 C   0  0
   23.1120   -9.8420    0.0000 C   0  0
   23.8260   -9.4300    0.0000 C   0  0
   24.5400   -9.8420    0.0000 C   0  0
   25.2550   -9.4300    0.0000 C   0  0
   25.9700   -9.8420    0.0000 C   0  0
   26.6840   -9.4300    0.0000 C   0  0
   27.3980   -9.8420    0.0000 C   0  0
   27.3980  -10.6670    0.0000 O   0  0
   45.9750   -9.8420    0.0000 C   0  0
   45.2600   -9.4300    0.0000 C   0  0
   44.5460   -9.8420    0.0000 C   0  0
   43.8310   -9.4300    0.0000 C   0  0
   43.1170   -9.8420    0.0000 C   0  0
   42.4020   -9.4300    0.0000 C   0  0
   41.6880   -9.8420    0.0000 C   0  0
   40.9730   -9.4300    0.0000 C   0  0
   40.2590   -9.8420    0.0000 C   0  0
   39.5440   -9.4300    0.0000 C   0  0
   38.8300   -9.8420    0.0000 C   0  0
   38.1160   -9.4300    0.0000 C   0  0
   37.4010   -9.8420    0.0000 C   0  0
   36.6860   -9.4300    0.0000 C   0  0
   35.9720   -9.8420    0.0000 C   0  0
   35.2580   -9.4300    0.0000 C   0  0
   34.5430   -9.8420    0.0000 C   0  0
   33.8290   -9.4300    0.0000 C   0  0
   33.1140   -9.8420    0.0000 C   0  0
   32.4000   -9.4300    0.0000 C   0  0
   31.6850   -9.8420    0.0000 C   0  0
   30.9710   -9.4300    0.0000 C   0  0
   30.9710   -8.6040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:0/0:0)

> <Source_Id>
HMDB07057

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13743

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.4250   -1.3880    0.0000 C   0  0
   27.4250   -0.5630    0.0000 C   0  0  1  0  0  0
   26.7100   -0.1500    0.0000 C   0  0
   28.1390   -1.8000    0.0000 O   0  0
   25.9960   -0.5630    0.0000 O   0  0
   28.1390   -0.1500    0.0000 O   0  0
   20.2800   -3.0380    0.0000 C   0  0
   19.5660   -2.6260    0.0000 C   0  0
   19.5660   -1.8000    0.0000 C   0  0
   18.8510   -1.3880    0.0000 C   0  0
   18.8510   -0.5630    0.0000 C   0  0
   19.5660   -0.1500    0.0000 C   0  0
   20.2800   -0.5630    0.0000 C   0  0
   20.9950   -0.1500    0.0000 C   0  0
   21.7090   -0.5630    0.0000 C   0  0
   22.4240   -0.1500    0.0000 C   0  0
   23.1380   -0.5630    0.0000 C   0  0
   23.8520   -0.1500    0.0000 C   0  0
   24.5670   -0.5630    0.0000 C   0  0
   25.2810   -0.1500    0.0000 C   0  0
   25.2810    0.6740    0.0000 O   0  0
   35.2840    4.8000    0.0000 C   0  0
   35.9980    4.3870    0.0000 C   0  0
   35.9980    3.5620    0.0000 C   0  0
   36.7130    3.1500    0.0000 C   0  0
   36.7130    2.3240    0.0000 C   0  0
   37.4270    1.9120    0.0000 C   0  0
   37.4270    1.0870    0.0000 C   0  0
   38.1420    0.6740    0.0000 C   0  0
   38.1420   -0.1500    0.0000 C   0  0
   37.4270   -0.5630    0.0000 C   0  0
   36.7130   -0.1500    0.0000 C   0  0
   35.9980   -0.5630    0.0000 C   0  0
   35.2840   -0.1500    0.0000 C   0  0
   34.5700   -0.5630    0.0000 C   0  0
   33.8550   -0.1500    0.0000 C   0  0
   33.1410   -0.5630    0.0000 C   0  0
   32.4260   -0.1500    0.0000 C   0  0
   31.7120   -0.5630    0.0000 C   0  0
   30.9970   -0.1500    0.0000 C   0  0
   30.2830   -0.5630    0.0000 C   0  0
   29.5680   -0.1500    0.0000 C   0  0
   28.8540   -0.5630    0.0000 C   0  0
   28.8540   -1.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07058

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13744

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.6170   -1.4670    0.0000 C   0  0
   27.6170   -0.6420    0.0000 C   0  0  1  0  0  0
   26.9030   -0.2300    0.0000 C   0  0
   28.3320   -1.8800    0.0000 O   0  0
   26.1880   -0.6420    0.0000 O   0  0
   28.3320   -0.2300    0.0000 O   0  0
   20.4730   -3.1170    0.0000 C   0  0
   19.7580   -2.7050    0.0000 C   0  0
   19.7580   -1.8800    0.0000 C   0  0
   19.0440   -1.4670    0.0000 C   0  0
   19.0440   -0.6420    0.0000 C   0  0
   19.7580   -0.2300    0.0000 C   0  0
   20.4730   -0.6420    0.0000 C   0  0
   21.1870   -0.2300    0.0000 C   0  0
   21.9020   -0.6420    0.0000 C   0  0
   22.6160   -0.2300    0.0000 C   0  0
   23.3300   -0.6420    0.0000 C   0  0
   24.0450   -0.2300    0.0000 C   0  0
   24.7600   -0.6420    0.0000 C   0  0
   25.4740   -0.2300    0.0000 C   0  0
   25.4740    0.5950    0.0000 O   0  0
   35.4760    2.2450    0.0000 C   0  0
   36.1910    1.8330    0.0000 C   0  0
   36.9060    2.2450    0.0000 C   0  0
   37.6200    1.8330    0.0000 C   0  0
   38.3340    2.2450    0.0000 C   0  0
   39.0490    1.8330    0.0000 C   0  0
   39.0490    1.0080    0.0000 C   0  0
   38.3340    0.5950    0.0000 C   0  0
   38.3340   -0.2300    0.0000 C   0  0
   37.6200   -0.6420    0.0000 C   0  0
   36.9060   -0.2300    0.0000 C   0  0
   36.1910   -0.6420    0.0000 C   0  0
   35.4760   -0.2300    0.0000 C   0  0
   34.7620   -0.6420    0.0000 C   0  0
   34.0480   -0.2300    0.0000 C   0  0
   33.3330   -0.6420    0.0000 C   0  0
   32.6190   -0.2300    0.0000 C   0  0
   31.9040   -0.6420    0.0000 C   0  0
   31.1900   -0.2300    0.0000 C   0  0
   30.4750   -0.6420    0.0000 C   0  0
   29.7610   -0.2300    0.0000 C   0  0
   29.0460   -0.6420    0.0000 C   0  0
   29.0460   -1.4670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07059

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13745

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.2970   -1.7940    0.0000 C   0  0
   26.2970   -0.9690    0.0000 C   0  0  1  0  0  0
   25.5830   -0.5570    0.0000 C   0  0
   27.0120   -2.2070    0.0000 O   0  0
   24.8680   -0.9690    0.0000 O   0  0
   27.0120   -0.5570    0.0000 O   0  0
   19.1530   -3.4440    0.0000 C   0  0
   18.4380   -3.0320    0.0000 C   0  0
   18.4380   -2.2070    0.0000 C   0  0
   17.7240   -1.7940    0.0000 C   0  0
   17.7240   -0.9690    0.0000 C   0  0
   18.4380   -0.5570    0.0000 C   0  0
   19.1530   -0.9690    0.0000 C   0  0
   19.8670   -0.5570    0.0000 C   0  0
   20.5820   -0.9690    0.0000 C   0  0
   21.2960   -0.5570    0.0000 C   0  0
   22.0100   -0.9690    0.0000 C   0  0
   22.7250   -0.5570    0.0000 C   0  0
   23.4400   -0.9690    0.0000 C   0  0
   24.1540   -0.5570    0.0000 C   0  0
   24.1540    0.2680    0.0000 O   0  0
   32.0130    0.6810    0.0000 C   0  0
   31.2990    0.2680    0.0000 C   0  0
   30.5840    0.6810    0.0000 C   0  0
   30.5840    1.5060    0.0000 C   0  0
   29.8700    1.9180    0.0000 C   0  0
   29.8700    2.7430    0.0000 C   0  0
   30.5840    3.1560    0.0000 C   0  0
   31.2990    2.7430    0.0000 C   0  0
   32.0130    3.1560    0.0000 C   0  0
   32.7280    2.7430    0.0000 C   0  0
   32.7280    1.9180    0.0000 C   0  0
   33.4420    1.5060    0.0000 C   0  0
   33.4420    0.6810    0.0000 C   0  0
   32.7280    0.2680    0.0000 C   0  0
   32.7280   -0.5570    0.0000 C   0  0
   32.0130   -0.9690    0.0000 C   0  0
   31.2990   -0.5570    0.0000 C   0  0
   30.5840   -0.9690    0.0000 C   0  0
   29.8700   -0.5570    0.0000 C   0  0
   29.1550   -0.9690    0.0000 C   0  0
   28.4410   -0.5570    0.0000 C   0  0
   27.7260   -0.9690    0.0000 C   0  0
   27.7260   -1.7940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07060

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13746

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.2590   -5.8080    0.0000 C   0  0
   27.2590   -6.6330    0.0000 C   0  0  1  0  0  0
   26.5450   -7.0450    0.0000 C   0  0
   27.9740   -5.3950    0.0000 O   0  0
   25.8300   -6.6330    0.0000 O   0  0
   27.9740   -7.0450    0.0000 O   0  0
   22.2580   -7.8700    0.0000 C   0  0
   21.5440   -8.2830    0.0000 C   0  0
   20.8290   -7.8700    0.0000 C   0  0
   20.1150   -8.2830    0.0000 C   0  0
   19.4000   -7.8700    0.0000 C   0  0
   19.4000   -7.0450    0.0000 C   0  0
   20.1150   -6.6330    0.0000 C   0  0
   20.8290   -7.0450    0.0000 C   0  0
   21.5440   -6.6330    0.0000 C   0  0
   22.2580   -7.0450    0.0000 C   0  0
   22.9720   -6.6330    0.0000 C   0  0
   23.6870   -7.0450    0.0000 C   0  0
   24.4010   -6.6330    0.0000 C   0  0
   25.1160   -7.0450    0.0000 C   0  0
   25.1160   -7.8700    0.0000 O   0  0
   25.8300   -0.8580    0.0000 C   0  0
   25.8300   -1.6830    0.0000 C   0  0
   26.5450   -2.0950    0.0000 C   0  0
   26.5450   -2.9200    0.0000 C   0  0
   27.2590   -3.3330    0.0000 C   0  0
   27.2590   -4.1580    0.0000 C   0  0
   27.9740   -4.5700    0.0000 C   0  0
   28.6880   -4.1580    0.0000 C   0  0
   28.6880   -3.3330    0.0000 C   0  0
   29.4030   -2.9200    0.0000 C   0  0
   30.1170   -3.3330    0.0000 C   0  0
   30.8320   -2.9200    0.0000 C   0  0
   31.5460   -3.3330    0.0000 C   0  0
   31.5460   -4.1580    0.0000 C   0  0
   32.2610   -4.5700    0.0000 C   0  0
   32.2610   -5.3950    0.0000 C   0  0
   31.5460   -5.8080    0.0000 C   0  0
   31.5460   -6.6330    0.0000 C   0  0
   30.8320   -7.0450    0.0000 C   0  0
   30.1170   -6.6330    0.0000 C   0  0
   29.4030   -7.0450    0.0000 C   0  0
   28.6880   -6.6330    0.0000 C   0  0
   28.6880   -5.8080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07061

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13747

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.1870   -1.8670    0.0000 C   0  0
   26.1870   -1.0420    0.0000 C   0  0  1  0  0  0
   25.4730   -0.6290    0.0000 C   0  0
   26.9020   -2.2790    0.0000 O   0  0
   24.7580   -1.0420    0.0000 O   0  0
   26.9020   -0.6290    0.0000 O   0  0
   19.0430   -3.5170    0.0000 C   0  0
   18.3280   -3.1040    0.0000 C   0  0
   18.3280   -2.2790    0.0000 C   0  0
   17.6140   -1.8670    0.0000 C   0  0
   17.6140   -1.0420    0.0000 C   0  0
   18.3280   -0.6290    0.0000 C   0  0
   19.0430   -1.0420    0.0000 C   0  0
   19.7570   -0.6290    0.0000 C   0  0
   20.4720   -1.0420    0.0000 C   0  0
   21.1860   -0.6290    0.0000 C   0  0
   21.9000   -1.0420    0.0000 C   0  0
   22.6150   -0.6290    0.0000 C   0  0
   23.3300   -1.0420    0.0000 C   0  0
   24.0440   -0.6290    0.0000 C   0  0
   24.0440    0.1960    0.0000 O   0  0
   30.4740    0.6080    0.0000 C   0  0
   29.7600    0.1960    0.0000 C   0  0
   29.0450    0.6080    0.0000 C   0  0
   29.0450    1.4330    0.0000 C   0  0
   29.7600    1.8460    0.0000 C   0  0
   29.7600    2.6710    0.0000 C   0  0
   30.4740    3.0830    0.0000 C   0  0
   31.1890    2.6710    0.0000 C   0  0
   31.9030    3.0830    0.0000 C   0  0
   32.6180    2.6710    0.0000 C   0  0
   32.6180    1.8460    0.0000 C   0  0
   33.3320    1.4330    0.0000 C   0  0
   33.3320    0.6080    0.0000 C   0  0
   32.6180    0.1960    0.0000 C   0  0
   32.6180   -0.6290    0.0000 C   0  0
   31.9030   -1.0420    0.0000 C   0  0
   31.1890   -0.6290    0.0000 C   0  0
   30.4740   -1.0420    0.0000 C   0  0
   29.7600   -0.6290    0.0000 C   0  0
   29.0450   -1.0420    0.0000 C   0  0
   28.3310   -0.6290    0.0000 C   0  0
   27.6160   -1.0420    0.0000 C   0  0
   27.6160   -1.8670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07062

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13748

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.3690   -5.8620    0.0000 C   0  0
   27.3690   -6.6870    0.0000 C   0  0  1  0  0  0
   26.6550   -7.1000    0.0000 C   0  0
   28.0840   -5.4500    0.0000 O   0  0
   25.9400   -6.6870    0.0000 O   0  0
   28.0840   -7.1000    0.0000 O   0  0
   22.3680   -7.9240    0.0000 C   0  0
   21.6540   -8.3370    0.0000 C   0  0
   20.9390   -7.9240    0.0000 C   0  0
   20.2250   -8.3370    0.0000 C   0  0
   19.5100   -7.9240    0.0000 C   0  0
   19.5100   -7.1000    0.0000 C   0  0
   20.2250   -6.6870    0.0000 C   0  0
   20.9390   -7.1000    0.0000 C   0  0
   21.6540   -6.6870    0.0000 C   0  0
   22.3680   -7.1000    0.0000 C   0  0
   23.0820   -6.6870    0.0000 C   0  0
   23.7970   -7.1000    0.0000 C   0  0
   24.5110   -6.6870    0.0000 C   0  0
   25.2260   -7.1000    0.0000 C   0  0
   25.2260   -7.9240    0.0000 O   0  0
   27.3690   -0.9120    0.0000 C   0  0
   27.3690   -1.7370    0.0000 C   0  0
   28.0840   -2.1500    0.0000 C   0  0
   28.0840   -2.9740    0.0000 C   0  0
   27.3690   -3.3870    0.0000 C   0  0
   27.3690   -4.2120    0.0000 C   0  0
   28.0840   -4.6240    0.0000 C   0  0
   28.7980   -4.2120    0.0000 C   0  0
   28.7980   -3.3870    0.0000 C   0  0
   29.5130   -2.9740    0.0000 C   0  0
   30.2270   -3.3870    0.0000 C   0  0
   30.9420   -2.9740    0.0000 C   0  0
   31.6560   -3.3870    0.0000 C   0  0
   31.6560   -4.2120    0.0000 C   0  0
   32.3710   -4.6240    0.0000 C   0  0
   32.3710   -5.4500    0.0000 C   0  0
   31.6560   -5.8620    0.0000 C   0  0
   31.6560   -6.6870    0.0000 C   0  0
   30.9420   -7.1000    0.0000 C   0  0
   30.2270   -6.6870    0.0000 C   0  0
   29.5130   -7.1000    0.0000 C   0  0
   28.7980   -6.6870    0.0000 C   0  0
   28.7980   -5.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 20  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07063

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13749

> <Molecular_Formula>
C39H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.459725

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   29.6290   -8.9410    0.0000 C   0  0
   29.6290   -9.7660    0.0000 C   0  0  1  0  0  0
   28.9150  -10.1780    0.0000 C   0  0
   30.3440   -8.5280    0.0000 O   0  0
   28.2000   -9.7660    0.0000 O   0  0
   30.3440  -10.1780    0.0000 O   0  0
   24.6280  -11.0030    0.0000 C   0  0
   23.9140  -11.4160    0.0000 C   0  0
   23.1990  -11.0030    0.0000 C   0  0
   22.4850  -11.4160    0.0000 C   0  0
   21.7700  -11.0030    0.0000 C   0  0
   21.7700  -10.1780    0.0000 C   0  0
   22.4850   -9.7660    0.0000 C   0  0
   23.1990  -10.1780    0.0000 C   0  0
   23.9140   -9.7660    0.0000 C   0  0
   24.6280  -10.1780    0.0000 C   0  0
   25.3420   -9.7660    0.0000 C   0  0
   26.0570  -10.1780    0.0000 C   0  0
   26.7710   -9.7660    0.0000 C   0  0
   27.4860  -10.1780    0.0000 C   0  0
   27.4860  -11.0030    0.0000 O   0  0
   47.4910  -10.1780    0.0000 C   0  0
   46.7770   -9.7660    0.0000 C   0  0
   46.0620  -10.1780    0.0000 C   0  0
   45.3480   -9.7660    0.0000 C   0  0
   44.6330  -10.1780    0.0000 C   0  0
   43.9190   -9.7660    0.0000 C   0  0
   43.2040  -10.1780    0.0000 C   0  0
   42.4900   -9.7660    0.0000 C   0  0
   41.7750  -10.1780    0.0000 C   0  0
   41.0610   -9.7660    0.0000 C   0  0
   40.3460  -10.1780    0.0000 C   0  0
   39.6320   -9.7660    0.0000 C   0  0
   38.9170  -10.1780    0.0000 C   0  0
   38.2030   -9.7660    0.0000 C   0  0
   37.4880  -10.1780    0.0000 C   0  0
   36.7740   -9.7660    0.0000 C   0  0
   36.0600  -10.1780    0.0000 C   0  0
   35.3450   -9.7660    0.0000 C   0  0
   34.6310  -10.1780    0.0000 C   0  0
   33.9160   -9.7660    0.0000 C   0  0
   33.2020  -10.1780    0.0000 C   0  0
   32.4870   -9.7660    0.0000 C   0  0
   31.7730  -10.1780    0.0000 C   0  0
   31.0580   -9.7660    0.0000 C   0  0
   31.0580   -8.9410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 20  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/24:0/0:0)

> <Source_Id>
HMDB07064

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13750

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.5540   -1.0850    0.0000 C   0  0
   27.5540   -0.2600    0.0000 C   0  0  1  0  0  0
   26.8400    0.1520    0.0000 C   0  0
   28.2690   -1.4980    0.0000 O   0  0
   26.1260   -0.2600    0.0000 O   0  0
   28.2690    0.1520    0.0000 O   0  0
   20.4100   -2.7350    0.0000 C   0  0
   19.6950   -2.3230    0.0000 C   0  0
   19.6950   -1.4980    0.0000 C   0  0
   18.9810   -1.0850    0.0000 C   0  0
   18.9810   -0.2600    0.0000 C   0  0
   19.6950    0.1520    0.0000 C   0  0
   20.4100   -0.2600    0.0000 C   0  0
   21.1240    0.1520    0.0000 C   0  0
   21.8390   -0.2600    0.0000 C   0  0
   22.5530    0.1520    0.0000 C   0  0
   23.2680   -0.2600    0.0000 C   0  0
   23.9820    0.1520    0.0000 C   0  0
   24.6970   -0.2600    0.0000 C   0  0
   25.4110    0.1520    0.0000 C   0  0
   25.4110    0.9770    0.0000 O   0  0
   36.8430    5.1020    0.0000 C   0  0
   37.5570    4.6900    0.0000 C   0  0
   37.5570    3.8650    0.0000 C   0  0
   38.2720    3.4520    0.0000 C   0  0
   38.2720    2.6270    0.0000 C   0  0
   38.9860    2.2150    0.0000 C   0  0
   38.9860    1.3900    0.0000 C   0  0
   39.7000    0.9770    0.0000 C   0  0
   39.7000    0.1520    0.0000 C   0  0
   38.9860   -0.2600    0.0000 C   0  0
   38.2720    0.1520    0.0000 C   0  0
   37.5570   -0.2600    0.0000 C   0  0
   36.8430    0.1520    0.0000 C   0  0
   36.1280   -0.2600    0.0000 C   0  0
   35.4140    0.1520    0.0000 C   0  0
   34.6990   -0.2600    0.0000 C   0  0
   33.9850    0.1520    0.0000 C   0  0
   33.2700   -0.2600    0.0000 C   0  0
   32.5560    0.1520    0.0000 C   0  0
   31.8410   -0.2600    0.0000 C   0  0
   31.1270    0.1520    0.0000 C   0  0
   30.4120   -0.2600    0.0000 C   0  0
   29.6980    0.1520    0.0000 C   0  0
   28.9830   -0.2600    0.0000 C   0  0
   28.9830   -1.0850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 20  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(14:1(9Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07065

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(14:1(9Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13751

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   15.8870  -11.9160    0.0000 C   0  0
   15.8870  -11.0910    0.0000 C   0  0  1  0  0  0
   15.1730  -10.6790    0.0000 C   0  0
   16.6020  -12.3290    0.0000 O   0  0
   14.4580  -11.0910    0.0000 O   0  0
   16.6020  -10.6790    0.0000 O   0  0
   26.6040  -10.6790    0.0000 C   0  0
   25.8900  -11.0910    0.0000 C   0  0
   25.1750  -10.6790    0.0000 C   0  0
   24.4610  -11.0910    0.0000 C   0  0
   23.7460  -10.6790    0.0000 C   0  0
   23.0320  -11.0910    0.0000 C   0  0
   22.3180  -10.6790    0.0000 C   0  0
   21.6030  -11.0910    0.0000 C   0  0
   20.8880  -10.6790    0.0000 C   0  0
   20.1740  -11.0910    0.0000 C   0  0
   19.4600  -10.6790    0.0000 C   0  0
   18.7450  -11.0910    0.0000 C   0  0
   18.0310  -10.6790    0.0000 C   0  0
   17.3160  -11.0910    0.0000 C   0  0
   17.3160  -11.9160    0.0000 O   0  0
    3.7410  -10.6790    0.0000 C   0  0
    4.4560  -11.0910    0.0000 C   0  0
    5.1700  -10.6790    0.0000 C   0  0
    5.8850  -11.0910    0.0000 C   0  0
    6.5990  -10.6790    0.0000 C   0  0
    7.3140  -11.0910    0.0000 C   0  0
    8.0280  -10.6790    0.0000 C   0  0
    8.7420  -11.0910    0.0000 C   0  0
    9.4570  -10.6790    0.0000 C   0  0
   10.1720  -11.0910    0.0000 C   0  0
   10.8860  -10.6790    0.0000 C   0  0
   11.6000  -11.0910    0.0000 C   0  0
   12.3150  -10.6790    0.0000 C   0  0
   13.0290  -11.0910    0.0000 C   0  0
   13.7440  -10.6790    0.0000 C   0  0
   13.7440   -9.8540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 36  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  END
> <Synonyms>
DG(15:0/14:0/0:0)

> <Source_Id>
HMDB07066

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
13752

> <Molecular_Formula>
C32H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.459725

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   36.2280   -1.5700    0.0000 C   0  0
   36.2280   -0.7450    0.0000 C   0  0  1  0  0  0
   35.5140   -0.3320    0.0000 C   0  0
   36.9430   -1.9820    0.0000 O   0  0
   34.8000   -0.7450    0.0000 O   0  0
   36.9430   -0.3320    0.0000 O   0  0
   24.0820   -0.3320    0.0000 C   0  0
   24.7970   -0.7450    0.0000 C   0  0
   25.5110   -0.3320    0.0000 C   0  0
   26.2260   -0.7450    0.0000 C   0  0
   26.9400   -0.3320    0.0000 C   0  0
   27.6550   -0.7450    0.0000 C   0  0
   28.3690   -0.3320    0.0000 C   0  0
   29.0840   -0.7450    0.0000 C   0  0
   29.7980   -0.3320    0.0000 C   0  0
   30.5130   -0.7450    0.0000 C   0  0
   31.2270   -0.3320    0.0000 C   0  0
   31.9420   -0.7450    0.0000 C   0  0
   32.6560   -0.3320    0.0000 C   0  0
   33.3700   -0.7450    0.0000 C   0  0
   34.0850   -0.3320    0.0000 C   0  0
   34.0850    0.4930    0.0000 O   0  0
   42.6590    2.1430    0.0000 C   0  0
   43.3730    1.7300    0.0000 C   0  0
   43.3730    0.9050    0.0000 C   0  0
   44.0880    0.4930    0.0000 C   0  0
   44.0880   -0.3320    0.0000 C   0  0
   43.3730   -0.7450    0.0000 C   0  0
   42.6590   -0.3320    0.0000 C   0  0
   41.9440   -0.7450    0.0000 C   0  0
   41.2300   -0.3320    0.0000 C   0  0
   40.5150   -0.7450    0.0000 C   0  0
   39.8010   -0.3320    0.0000 C   0  0
   39.0860   -0.7450    0.0000 C   0  0
   38.3720   -0.3320    0.0000 C   0  0
   37.6570   -0.7450    0.0000 C   0  0
   37.6570   -1.5700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 36  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  END
> <Synonyms>
DG(15:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07067

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13753

> <Molecular_Formula>
C32H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.444075

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   33.4400   -1.8230    0.0000 C   0  0
   33.4400   -0.9980    0.0000 C   0  0  1  0  0  0
   32.7250   -0.5860    0.0000 C   0  0
   34.1540   -2.2360    0.0000 O   0  0
   32.0110   -0.9980    0.0000 O   0  0
   34.1540   -0.5860    0.0000 O   0  0
   21.2940   -0.5860    0.0000 C   0  0
   22.0080   -0.9980    0.0000 C   0  0
   22.7230   -0.5860    0.0000 C   0  0
   23.4370   -0.9980    0.0000 C   0  0
   24.1520   -0.5860    0.0000 C   0  0
   24.8660   -0.9980    0.0000 C   0  0
   25.5810   -0.5860    0.0000 C   0  0
   26.2950   -0.9980    0.0000 C   0  0
   27.0100   -0.5860    0.0000 C   0  0
   27.7240   -0.9980    0.0000 C   0  0
   28.4390   -0.5860    0.0000 C   0  0
   29.1530   -0.9980    0.0000 C   0  0
   29.8680   -0.5860    0.0000 C   0  0
   30.5820   -0.9980    0.0000 C   0  0
   31.2970   -0.5860    0.0000 C   0  0
   31.2970    0.2400    0.0000 O   0  0
   44.8720   -0.9980    0.0000 C   0  0
   44.1570   -0.5860    0.0000 C   0  0
   43.4430   -0.9980    0.0000 C   0  0
   42.7280   -0.5860    0.0000 C   0  0
   42.0140   -0.9980    0.0000 C   0  0
   41.2990   -0.5860    0.0000 C   0  0
   40.5850   -0.9980    0.0000 C   0  0
   39.8700   -0.5860    0.0000 C   0  0
   39.1560   -0.9980    0.0000 C   0  0
   38.4410   -0.5860    0.0000 C   0  0
   37.7270   -0.9980    0.0000 C   0  0
   37.0120   -0.5860    0.0000 C   0  0
   36.2980   -0.9980    0.0000 C   0  0
   35.5830   -0.5860    0.0000 C   0  0
   34.8690   -0.9980    0.0000 C   0  0
   34.8690   -1.8230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(15:0/15:0/0:0)

> <Source_Id>
HMDB07068

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
13754

> <Molecular_Formula>
C33H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.475375

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   34.6580  -10.6120    0.0000 C   0  0
   34.6580  -11.4370    0.0000 C   0  0  1  0  0  0
   33.9440  -11.8490    0.0000 C   0  0
   35.3720  -10.1990    0.0000 O   0  0
   33.2290  -11.4370    0.0000 O   0  0
   35.3720  -11.8490    0.0000 O   0  0
   22.5120  -11.8490    0.0000 C   0  0
   23.2260  -11.4370    0.0000 C   0  0
   23.9410  -11.8490    0.0000 C   0  0
   24.6550  -11.4370    0.0000 C   0  0
   25.3700  -11.8490    0.0000 C   0  0
   26.0840  -11.4370    0.0000 C   0  0
   26.7990  -11.8490    0.0000 C   0  0
   27.5130  -11.4370    0.0000 C   0  0
   28.2280  -11.8490    0.0000 C   0  0
   28.9420  -11.4370    0.0000 C   0  0
   29.6570  -11.8490    0.0000 C   0  0
   30.3710  -11.4370    0.0000 C   0  0
   31.0860  -11.8490    0.0000 C   0  0
   31.8000  -11.4370    0.0000 C   0  0
   32.5150  -11.8490    0.0000 C   0  0
   32.5150  -12.6740    0.0000 O   0  0
   46.8040  -11.8490    0.0000 C   0  0
   46.0900  -11.4370    0.0000 C   0  0
   45.3750  -11.8490    0.0000 C   0  0
   44.6610  -11.4370    0.0000 C   0  0
   43.9460  -11.8490    0.0000 C   0  0
   43.2320  -11.4370    0.0000 C   0  0
   42.5170  -11.8490    0.0000 C   0  0
   41.8030  -11.4370    0.0000 C   0  0
   41.0880  -11.8490    0.0000 C   0  0
   40.3740  -11.4370    0.0000 C   0  0
   39.6590  -11.8490    0.0000 C   0  0
   38.9450  -11.4370    0.0000 C   0  0
   38.2300  -11.8490    0.0000 C   0  0
   37.5160  -11.4370    0.0000 C   0  0
   36.8010  -11.8490    0.0000 C   0  0
   36.0870  -11.4370    0.0000 C   0  0
   36.0870  -10.6120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 38  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  END
> <Synonyms>
DG(15:0/16:0/0:0)

> <Source_Id>
HMDB07069

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC

> <MMDid>
13755

> <Molecular_Formula>
C34H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.491025

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   36.1130   -1.2740    0.0000 C   0  0
   36.1130   -0.4490    0.0000 C   0  0  1  0  0  0
   35.3980   -0.0370    0.0000 C   0  0
   36.8270   -1.6870    0.0000 O   0  0
   34.6840   -0.4490    0.0000 O   0  0
   36.8270   -0.0370    0.0000 O   0  0
   23.9670   -0.0370    0.0000 C   0  0
   24.6810   -0.4490    0.0000 C   0  0
   25.3960   -0.0370    0.0000 C   0  0
   26.1100   -0.4490    0.0000 C   0  0
   26.8240   -0.0370    0.0000 C   0  0
   27.5390   -0.4490    0.0000 C   0  0
   28.2540   -0.0370    0.0000 C   0  0
   28.9680   -0.4490    0.0000 C   0  0
   29.6820   -0.0370    0.0000 C   0  0
   30.3970   -0.4490    0.0000 C   0  0
   31.1110   -0.0370    0.0000 C   0  0
   31.8260   -0.4490    0.0000 C   0  0
   32.5400   -0.0370    0.0000 C   0  0
   33.2550   -0.4490    0.0000 C   0  0
   33.9690   -0.0370    0.0000 C   0  0
   33.9690    0.7880    0.0000 O   0  0
   41.8280    3.6760    0.0000 C   0  0
   42.5430    3.2630    0.0000 C   0  0
   42.5430    2.4380    0.0000 C   0  0
   43.2570    2.0260    0.0000 C   0  0
   43.2570    1.2010    0.0000 C   0  0
   43.9720    0.7880    0.0000 C   0  0
   43.9720   -0.0370    0.0000 C   0  0
   43.2570   -0.4490    0.0000 C   0  0
   42.5430   -0.0370    0.0000 C   0  0
   41.8280   -0.4490    0.0000 C   0  0
   41.1140   -0.0370    0.0000 C   0  0
   40.4000   -0.4490    0.0000 C   0  0
   39.6850   -0.0370    0.0000 C   0  0
   38.9700   -0.4490    0.0000 C   0  0
   38.2560   -0.0370    0.0000 C   0  0
   37.5420   -0.4490    0.0000 C   0  0
   37.5420   -1.2740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 38  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  END
> <Synonyms>
DG(15:0/16:1(9Z)/0:0)

> <Source_Id>
HMDB07070

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13756

> <Molecular_Formula>
C34H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.475375

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   34.8370  -10.9580    0.0000 C   0  0
   34.8370  -11.7830    0.0000 C   0  0  1  0  0  0
   34.1230  -12.1960    0.0000 C   0  0
   35.5520  -10.5460    0.0000 O   0  0
   33.4080  -11.7830    0.0000 O   0  0
   35.5520  -12.1960    0.0000 O   0  0
   22.6910  -12.1960    0.0000 C   0  0
   23.4060  -11.7830    0.0000 C   0  0
   24.1200  -12.1960    0.0000 C   0  0
   24.8350  -11.7830    0.0000 C   0  0
   25.5490  -12.1960    0.0000 C   0  0
   26.2640  -11.7830    0.0000 C   0  0
   26.9780  -12.1960    0.0000 C   0  0
   27.6930  -11.7830    0.0000 C   0  0
   28.4070  -12.1960    0.0000 C   0  0
   29.1220  -11.7830    0.0000 C   0  0
   29.8360  -12.1960    0.0000 C   0  0
   30.5500  -11.7830    0.0000 C   0  0
   31.2650  -12.1960    0.0000 C   0  0
   31.9790  -11.7830    0.0000 C   0  0
   32.6940  -12.1960    0.0000 C   0  0
   32.6940  -13.0210    0.0000 O   0  0
   48.4120  -12.1960    0.0000 C   0  0
   47.6980  -11.7830    0.0000 C   0  0
   46.9830  -12.1960    0.0000 C   0  0
   46.2690  -11.7830    0.0000 C   0  0
   45.5540  -12.1960    0.0000 C   0  0
   44.8400  -11.7830    0.0000 C   0  0
   44.1250  -12.1960    0.0000 C   0  0
   43.4110  -11.7830    0.0000 C   0  0
   42.6960  -12.1960    0.0000 C   0  0
   41.9820  -11.7830    0.0000 C   0  0
   41.2680  -12.1960    0.0000 C   0  0
   40.5530  -11.7830    0.0000 C   0  0
   39.8390  -12.1960    0.0000 C   0  0
   39.1240  -11.7830    0.0000 C   0  0
   38.4100  -12.1960    0.0000 C   0  0
   37.6950  -11.7830    0.0000 C   0  0
   36.9810  -12.1960    0.0000 C   0  0
   36.2660  -11.7830    0.0000 C   0  0
   36.2660  -10.9580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:0/0:0)

> <Source_Id>
HMDB07071

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC

> <MMDid>
13757

> <Molecular_Formula>
C36H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.522325

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   36.3230   -0.9900    0.0000 C   0  0
   36.3230   -0.1650    0.0000 C   0  0  1  0  0  0
   35.6080    0.2470    0.0000 C   0  0
   37.0370   -1.4030    0.0000 O   0  0
   34.8940   -0.1650    0.0000 O   0  0
   37.0370    0.2470    0.0000 O   0  0
   24.1770    0.2470    0.0000 C   0  0
   24.8910   -0.1650    0.0000 C   0  0
   25.6060    0.2470    0.0000 C   0  0
   26.3200   -0.1650    0.0000 C   0  0
   27.0350    0.2470    0.0000 C   0  0
   27.7490   -0.1650    0.0000 C   0  0
   28.4640    0.2470    0.0000 C   0  0
   29.1780   -0.1650    0.0000 C   0  0
   29.8930    0.2470    0.0000 C   0  0
   30.6070   -0.1650    0.0000 C   0  0
   31.3220    0.2470    0.0000 C   0  0
   32.0360   -0.1650    0.0000 C   0  0
   32.7510    0.2470    0.0000 C   0  0
   33.4650   -0.1650    0.0000 C   0  0
   34.1790    0.2470    0.0000 C   0  0
   34.1790    1.0720    0.0000 O   0  0
   43.4680    3.9600    0.0000 C   0  0
   44.1820    3.5470    0.0000 C   0  0
   44.1820    2.7220    0.0000 C   0  0
   44.8960    2.3100    0.0000 C   0  0
   44.8960    1.4850    0.0000 C   0  0
   45.6110    1.0720    0.0000 C   0  0
   45.6110    0.2470    0.0000 C   0  0
   44.8960   -0.1650    0.0000 C   0  0
   44.1820    0.2470    0.0000 C   0  0
   43.4680   -0.1650    0.0000 C   0  0
   42.7530    0.2470    0.0000 C   0  0
   42.0390   -0.1650    0.0000 C   0  0
   41.3240    0.2470    0.0000 C   0  0
   40.6100   -0.1650    0.0000 C   0  0
   39.8950    0.2470    0.0000 C   0  0
   39.1810   -0.1650    0.0000 C   0  0
   38.4660    0.2470    0.0000 C   0  0
   37.7520   -0.1650    0.0000 C   0  0
   37.7520   -0.9900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:1(11Z)/0:0)

> <Source_Id>
HMDB07072

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13758

> <Molecular_Formula>
C36H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.506675

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   35.8810   -0.9730    0.0000 C   0  0
   35.8810   -0.1480    0.0000 C   0  0  1  0  0  0
   35.1660    0.2640    0.0000 C   0  0
   36.5950   -1.3860    0.0000 O   0  0
   34.4520   -0.1480    0.0000 O   0  0
   36.5950    0.2640    0.0000 O   0  0
   23.7350    0.2640    0.0000 C   0  0
   24.4490   -0.1480    0.0000 C   0  0
   25.1640    0.2640    0.0000 C   0  0
   25.8780   -0.1480    0.0000 C   0  0
   26.5930    0.2640    0.0000 C   0  0
   27.3070   -0.1480    0.0000 C   0  0
   28.0220    0.2640    0.0000 C   0  0
   28.7360   -0.1480    0.0000 C   0  0
   29.4510    0.2640    0.0000 C   0  0
   30.1650   -0.1480    0.0000 C   0  0
   30.8800    0.2640    0.0000 C   0  0
   31.5940   -0.1480    0.0000 C   0  0
   32.3090    0.2640    0.0000 C   0  0
   33.0230   -0.1480    0.0000 C   0  0
   33.7380    0.2640    0.0000 C   0  0
   33.7380    1.0890    0.0000 O   0  0
   40.8820    5.2140    0.0000 C   0  0
   41.5970    4.8020    0.0000 C   0  0
   41.5970    3.9770    0.0000 C   0  0
   42.3110    3.5640    0.0000 C   0  0
   42.3110    2.7390    0.0000 C   0  0
   43.0260    2.3270    0.0000 C   0  0
   43.0260    1.5020    0.0000 C   0  0
   43.7400    1.0890    0.0000 C   0  0
   43.7400    0.2640    0.0000 C   0  0
   43.0260   -0.1480    0.0000 C   0  0
   42.3110    0.2640    0.0000 C   0  0
   41.5970   -0.1480    0.0000 C   0  0
   40.8820    0.2640    0.0000 C   0  0
   40.1680   -0.1480    0.0000 C   0  0
   39.4530    0.2640    0.0000 C   0  0
   38.7390   -0.1480    0.0000 C   0  0
   38.0240    0.2640    0.0000 C   0  0
   37.3100   -0.1480    0.0000 C   0  0
   37.3100   -0.9730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:1(9Z)/0:0)

> <Source_Id>
HMDB07073

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13759

> <Molecular_Formula>
C36H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.506675

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   36.0870   -1.0580    0.0000 C   0  0
   36.0870   -0.2330    0.0000 C   0  0  1  0  0  0
   35.3730    0.1790    0.0000 C   0  0
   36.8020   -1.4710    0.0000 O   0  0
   34.6580   -0.2330    0.0000 O   0  0
   36.8020    0.1790    0.0000 O   0  0
   23.9410    0.1790    0.0000 C   0  0
   24.6560   -0.2330    0.0000 C   0  0
   25.3700    0.1790    0.0000 C   0  0
   26.0840   -0.2330    0.0000 C   0  0
   26.7990    0.1790    0.0000 C   0  0
   27.5140   -0.2330    0.0000 C   0  0
   28.2280    0.1790    0.0000 C   0  0
   28.9420   -0.2330    0.0000 C   0  0
   29.6570    0.1790    0.0000 C   0  0
   30.3710   -0.2330    0.0000 C   0  0
   31.0860    0.1790    0.0000 C   0  0
   31.8000   -0.2330    0.0000 C   0  0
   32.5150    0.1790    0.0000 C   0  0
   33.2290   -0.2330    0.0000 C   0  0
   33.9440    0.1790    0.0000 C   0  0
   33.9440    1.0040    0.0000 O   0  0
   41.0880    2.6540    0.0000 C   0  0
   41.8030    2.2420    0.0000 C   0  0
   42.5170    2.6540    0.0000 C   0  0
   43.2320    2.2420    0.0000 C   0  0
   43.9460    2.6540    0.0000 C   0  0
   44.6610    2.2420    0.0000 C   0  0
   44.6610    1.4170    0.0000 C   0  0
   43.9460    1.0040    0.0000 C   0  0
   43.9460    0.1790    0.0000 C   0  0
   43.2320   -0.2330    0.0000 C   0  0
   42.5170    0.1790    0.0000 C   0  0
   41.8030   -0.2330    0.0000 C   0  0
   41.0880    0.1790    0.0000 C   0  0
   40.3740   -0.2330    0.0000 C   0  0
   39.6600    0.1790    0.0000 C   0  0
   38.9450   -0.2330    0.0000 C   0  0
   38.2300    0.1790    0.0000 C   0  0
   37.5160   -0.2330    0.0000 C   0  0
   37.5160   -1.0580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07074

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13760

> <Molecular_Formula>
C36H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.491025

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   37.2140   -9.3870    0.0000 C   0  0
   37.2140  -10.2120    0.0000 C   0  0  1  0  0  0
   36.5000  -10.6240    0.0000 C   0  0
   37.9290   -8.9740    0.0000 O   0  0
   35.7850  -10.2120    0.0000 O   0  0
   37.9290  -10.6240    0.0000 O   0  0
   25.0680  -10.6240    0.0000 C   0  0
   25.7830  -10.2120    0.0000 C   0  0
   26.4970  -10.6240    0.0000 C   0  0
   27.2120  -10.2120    0.0000 C   0  0
   27.9260  -10.6240    0.0000 C   0  0
   28.6400  -10.2120    0.0000 C   0  0
   29.3550  -10.6240    0.0000 C   0  0
   30.0690  -10.2120    0.0000 C   0  0
   30.7840  -10.6240    0.0000 C   0  0
   31.4980  -10.2120    0.0000 C   0  0
   32.2130  -10.6240    0.0000 C   0  0
   32.9270  -10.2120    0.0000 C   0  0
   33.6420  -10.6240    0.0000 C   0  0
   34.3560  -10.2120    0.0000 C   0  0
   35.0710  -10.6240    0.0000 C   0  0
   35.0710  -11.4500    0.0000 O   0  0
   40.0720   -9.3870    0.0000 C   0  0
   40.7860   -8.9740    0.0000 C   0  0
   40.7860   -8.1500    0.0000 C   0  0
   41.5010   -7.7370    0.0000 C   0  0
   41.5010   -6.9120    0.0000 C   0  0
   42.2150   -6.5000    0.0000 C   0  0
   42.9300   -6.9120    0.0000 C   0  0
   42.9300   -7.7370    0.0000 C   0  0
   43.6440   -8.1500    0.0000 C   0  0
   43.6440   -8.9740    0.0000 C   0  0
   42.9300   -9.3870    0.0000 C   0  0
   42.9300  -10.2120    0.0000 C   0  0
   42.2150  -10.6240    0.0000 C   0  0
   41.5010  -10.2120    0.0000 C   0  0
   40.7860  -10.6240    0.0000 C   0  0
   40.0720  -10.2120    0.0000 C   0  0
   39.3580  -10.6240    0.0000 C   0  0
   38.6430  -10.2120    0.0000 C   0  0
   38.6430   -9.3870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07075

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13761

> <Molecular_Formula>
C36H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.475375

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   36.0870   -0.9320    0.0000 C   0  0
   36.0870   -0.1070    0.0000 C   0  0  1  0  0  0
   35.3730    0.3060    0.0000 C   0  0
   36.8020   -1.3440    0.0000 O   0  0
   34.6580   -0.1070    0.0000 O   0  0
   36.8020    0.3060    0.0000 O   0  0
   23.9410    0.3060    0.0000 C   0  0
   24.6560   -0.1070    0.0000 C   0  0
   25.3700    0.3060    0.0000 C   0  0
   26.0840   -0.1070    0.0000 C   0  0
   26.7990    0.3060    0.0000 C   0  0
   27.5140   -0.1070    0.0000 C   0  0
   28.2280    0.3060    0.0000 C   0  0
   28.9420   -0.1070    0.0000 C   0  0
   29.6570    0.3060    0.0000 C   0  0
   30.3710   -0.1070    0.0000 C   0  0
   31.0860    0.3060    0.0000 C   0  0
   31.8000   -0.1070    0.0000 C   0  0
   32.5150    0.3060    0.0000 C   0  0
   33.2290   -0.1070    0.0000 C   0  0
   33.9440    0.3060    0.0000 C   0  0
   33.9440    1.1300    0.0000 O   0  0
   41.8030    4.0180    0.0000 C   0  0
   42.5170    3.6060    0.0000 C   0  0
   43.2320    4.0180    0.0000 C   0  0
   43.9460    3.6060    0.0000 C   0  0
   43.9460    2.7800    0.0000 C   0  0
   44.6610    2.3680    0.0000 C   0  0
   44.6610    1.5430    0.0000 C   0  0
   43.9460    1.1300    0.0000 C   0  0
   43.9460    0.3060    0.0000 C   0  0
   43.2320   -0.1070    0.0000 C   0  0
   42.5170    0.3060    0.0000 C   0  0
   41.8030   -0.1070    0.0000 C   0  0
   41.0880    0.3060    0.0000 C   0  0
   40.3740   -0.1070    0.0000 C   0  0
   39.6600    0.3060    0.0000 C   0  0
   38.9450   -0.1070    0.0000 C   0  0
   38.2300    0.3060    0.0000 C   0  0
   37.5160   -0.1070    0.0000 C   0  0
   37.5160   -0.9320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07076

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13762

> <Molecular_Formula>
C36H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.475375

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   37.2140   -9.2410    0.0000 C   0  0
   37.2140  -10.0660    0.0000 C   0  0  1  0  0  0
   36.5000  -10.4790    0.0000 C   0  0
   37.9290   -8.8290    0.0000 O   0  0
   35.7850  -10.0660    0.0000 O   0  0
   37.9290  -10.4790    0.0000 O   0  0
   25.0680  -10.4790    0.0000 C   0  0
   25.7830  -10.0660    0.0000 C   0  0
   26.4970  -10.4790    0.0000 C   0  0
   27.2120  -10.0660    0.0000 C   0  0
   27.9260  -10.4790    0.0000 C   0  0
   28.6400  -10.0660    0.0000 C   0  0
   29.3550  -10.4790    0.0000 C   0  0
   30.0690  -10.0660    0.0000 C   0  0
   30.7840  -10.4790    0.0000 C   0  0
   31.4980  -10.0660    0.0000 C   0  0
   32.2130  -10.4790    0.0000 C   0  0
   32.9270  -10.0660    0.0000 C   0  0
   33.6420  -10.4790    0.0000 C   0  0
   34.3560  -10.0660    0.0000 C   0  0
   35.0710  -10.4790    0.0000 C   0  0
   35.0710  -11.3040    0.0000 O   0  0
   39.3580   -8.0040    0.0000 C   0  0
   40.0720   -7.5910    0.0000 C   0  0
   40.0720   -6.7660    0.0000 C   0  0
   40.7860   -6.3540    0.0000 C   0  0
   41.5010   -6.7660    0.0000 C   0  0
   42.2150   -6.3540    0.0000 C   0  0
   42.9300   -6.7660    0.0000 C   0  0
   42.9300   -7.5910    0.0000 C   0  0
   43.6440   -8.0040    0.0000 C   0  0
   43.6440   -8.8290    0.0000 C   0  0
   42.9300   -9.2410    0.0000 C   0  0
   42.9300  -10.0660    0.0000 C   0  0
   42.2150  -10.4790    0.0000 C   0  0
   41.5010  -10.0660    0.0000 C   0  0
   40.7860  -10.4790    0.0000 C   0  0
   40.0720  -10.0660    0.0000 C   0  0
   39.3580  -10.4790    0.0000 C   0  0
   38.6430  -10.0660    0.0000 C   0  0
   38.6430   -9.2410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07077

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13763

> <Molecular_Formula>
C36H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.459725

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   34.9920  -11.3060    0.0000 C   0  0
   34.9920  -12.1310    0.0000 C   0  0  1  0  0  0
   34.2770  -12.5430    0.0000 C   0  0
   35.7060  -10.8930    0.0000 O   0  0
   33.5630  -12.1310    0.0000 O   0  0
   35.7060  -12.5430    0.0000 O   0  0
   22.8460  -12.5430    0.0000 C   0  0
   23.5600  -12.1310    0.0000 C   0  0
   24.2740  -12.5430    0.0000 C   0  0
   24.9890  -12.1310    0.0000 C   0  0
   25.7030  -12.5430    0.0000 C   0  0
   26.4180  -12.1310    0.0000 C   0  0
   27.1320  -12.5430    0.0000 C   0  0
   27.8470  -12.1310    0.0000 C   0  0
   28.5610  -12.5430    0.0000 C   0  0
   29.2760  -12.1310    0.0000 C   0  0
   29.9900  -12.5430    0.0000 C   0  0
   30.7050  -12.1310    0.0000 C   0  0
   31.4190  -12.5430    0.0000 C   0  0
   32.1340  -12.1310    0.0000 C   0  0
   32.8480  -12.5430    0.0000 C   0  0
   32.8480  -13.3680    0.0000 O   0  0
   49.9950  -12.5430    0.0000 C   0  0
   49.2810  -12.1310    0.0000 C   0  0
   48.5660  -12.5430    0.0000 C   0  0
   47.8520  -12.1310    0.0000 C   0  0
   47.1380  -12.5430    0.0000 C   0  0
   46.4230  -12.1310    0.0000 C   0  0
   45.7090  -12.5430    0.0000 C   0  0
   44.9940  -12.1310    0.0000 C   0  0
   44.2800  -12.5430    0.0000 C   0  0
   43.5650  -12.1310    0.0000 C   0  0
   42.8510  -12.5430    0.0000 C   0  0
   42.1360  -12.1310    0.0000 C   0  0
   41.4220  -12.5430    0.0000 C   0  0
   40.7070  -12.1310    0.0000 C   0  0
   39.9930  -12.5430    0.0000 C   0  0
   39.2780  -12.1310    0.0000 C   0  0
   38.5640  -12.5430    0.0000 C   0  0
   37.8490  -12.1310    0.0000 C   0  0
   37.1350  -12.5430    0.0000 C   0  0
   36.4200  -12.1310    0.0000 C   0  0
   36.4200  -11.3060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:0/0:0)

> <Source_Id>
HMDB07078

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC

> <MMDid>
13764

> <Molecular_Formula>
C38H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.553625

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   36.0830   -0.6830    0.0000 C   0  0
   36.0830    0.1420    0.0000 C   0  0  1  0  0  0
   35.3690    0.5540    0.0000 C   0  0
   36.7980   -1.0960    0.0000 O   0  0
   34.6540    0.1420    0.0000 O   0  0
   36.7980    0.5540    0.0000 O   0  0
   23.9370    0.5540    0.0000 C   0  0
   24.6520    0.1420    0.0000 C   0  0
   25.3660    0.5540    0.0000 C   0  0
   26.0810    0.1420    0.0000 C   0  0
   26.7950    0.5540    0.0000 C   0  0
   27.5100    0.1420    0.0000 C   0  0
   28.2240    0.5540    0.0000 C   0  0
   28.9390    0.1420    0.0000 C   0  0
   29.6530    0.5540    0.0000 C   0  0
   30.3680    0.1420    0.0000 C   0  0
   31.0820    0.5540    0.0000 C   0  0
   31.7960    0.1420    0.0000 C   0  0
   32.5110    0.5540    0.0000 C   0  0
   33.2260    0.1420    0.0000 C   0  0
   33.9400    0.5540    0.0000 C   0  0
   33.9400    1.3790    0.0000 O   0  0
   42.5140    5.5040    0.0000 C   0  0
   43.2280    5.0920    0.0000 C   0  0
   43.2280    4.2670    0.0000 C   0  0
   43.9430    3.8540    0.0000 C   0  0
   43.9430    3.0290    0.0000 C   0  0
   44.6570    2.6170    0.0000 C   0  0
   44.6570    1.7920    0.0000 C   0  0
   45.3720    1.3790    0.0000 C   0  0
   45.3720    0.5540    0.0000 C   0  0
   44.6570    0.1420    0.0000 C   0  0
   43.9430    0.5540    0.0000 C   0  0
   43.2280    0.1420    0.0000 C   0  0
   42.5140    0.5540    0.0000 C   0  0
   41.7990    0.1420    0.0000 C   0  0
   41.0850    0.5540    0.0000 C   0  0
   40.3700    0.1420    0.0000 C   0  0
   39.6560    0.5540    0.0000 C   0  0
   38.9410    0.1420    0.0000 C   0  0
   38.2270    0.5540    0.0000 C   0  0
   37.5120    0.1420    0.0000 C   0  0
   37.5120   -0.6830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:1(11Z)/0:0)

> <Source_Id>
HMDB07079

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13765

> <Molecular_Formula>
C38H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.537975

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   36.2800   -0.7640    0.0000 C   0  0
   36.2800    0.0610    0.0000 C   0  0  1  0  0  0
   35.5660    0.4730    0.0000 C   0  0
   36.9950   -1.1770    0.0000 O   0  0
   34.8510    0.0610    0.0000 O   0  0
   36.9950    0.4730    0.0000 O   0  0
   24.1340    0.4730    0.0000 C   0  0
   24.8490    0.0610    0.0000 C   0  0
   25.5630    0.4730    0.0000 C   0  0
   26.2780    0.0610    0.0000 C   0  0
   26.9920    0.4730    0.0000 C   0  0
   27.7070    0.0610    0.0000 C   0  0
   28.4210    0.4730    0.0000 C   0  0
   29.1360    0.0610    0.0000 C   0  0
   29.8500    0.4730    0.0000 C   0  0
   30.5640    0.0610    0.0000 C   0  0
   31.2790    0.4730    0.0000 C   0  0
   31.9930    0.0610    0.0000 C   0  0
   32.7080    0.4730    0.0000 C   0  0
   33.4220    0.0610    0.0000 C   0  0
   34.1370    0.4730    0.0000 C   0  0
   34.1370    1.2980    0.0000 O   0  0
   42.7100    2.9480    0.0000 C   0  0
   43.4250    2.5360    0.0000 C   0  0
   44.1390    2.9480    0.0000 C   0  0
   44.8540    2.5360    0.0000 C   0  0
   45.5680    2.9480    0.0000 C   0  0
   46.2830    2.5360    0.0000 C   0  0
   46.2830    1.7110    0.0000 C   0  0
   45.5680    1.2980    0.0000 C   0  0
   45.5680    0.4730    0.0000 C   0  0
   44.8540    0.0610    0.0000 C   0  0
   44.1390    0.4730    0.0000 C   0  0
   43.4250    0.0610    0.0000 C   0  0
   42.7100    0.4730    0.0000 C   0  0
   41.9960    0.0610    0.0000 C   0  0
   41.2820    0.4730    0.0000 C   0  0
   40.5670    0.0610    0.0000 C   0  0
   39.8530    0.4730    0.0000 C   0  0
   39.1380    0.0610    0.0000 C   0  0
   38.4240    0.4730    0.0000 C   0  0
   37.7090    0.0610    0.0000 C   0  0
   37.7090   -0.7640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07080

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13766

> <Molecular_Formula>
C38H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.522325

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   34.5080   -0.6930    0.0000 C   0  0
   34.5080    0.1320    0.0000 C   0  0  1  0  0  0
   33.7940    0.5450    0.0000 C   0  0
   35.2230   -1.1050    0.0000 O   0  0
   33.0790    0.1320    0.0000 O   0  0
   35.2230    0.5450    0.0000 O   0  0
   22.3620    0.5450    0.0000 C   0  0
   23.0770    0.1320    0.0000 C   0  0
   23.7910    0.5450    0.0000 C   0  0
   24.5060    0.1320    0.0000 C   0  0
   25.2200    0.5450    0.0000 C   0  0
   25.9350    0.1320    0.0000 C   0  0
   26.6490    0.5450    0.0000 C   0  0
   27.3640    0.1320    0.0000 C   0  0
   28.0780    0.5450    0.0000 C   0  0
   28.7930    0.1320    0.0000 C   0  0
   29.5070    0.5450    0.0000 C   0  0
   30.2220    0.1320    0.0000 C   0  0
   30.9360    0.5450    0.0000 C   0  0
   31.6500    0.1320    0.0000 C   0  0
   32.3650    0.5450    0.0000 C   0  0
   32.3650    1.3700    0.0000 O   0  0
   35.2230    7.9700    0.0000 C   0  0
   35.9370    7.5570    0.0000 C   0  0
   35.9370    6.7320    0.0000 C   0  0
   36.6520    6.3200    0.0000 C   0  0
   36.6520    5.4950    0.0000 C   0  0
   37.3660    5.0820    0.0000 C   0  0
   37.3660    4.2570    0.0000 C   0  0
   38.0810    3.8450    0.0000 C   0  0
   38.7950    4.2570    0.0000 C   0  0
   39.5100    3.8450    0.0000 C   0  0
   39.5100    3.0200    0.0000 C   0  0
   40.2240    2.6070    0.0000 C   0  0
   40.2240    1.7820    0.0000 C   0  0
   39.5100    1.3700    0.0000 C   0  0
   39.5100    0.5450    0.0000 C   0  0
   38.7950    0.1320    0.0000 C   0  0
   38.0810    0.5450    0.0000 C   0  0
   37.3660    0.1320    0.0000 C   0  0
   36.6520    0.5450    0.0000 C   0  0
   35.9370    0.1320    0.0000 C   0  0
   35.9370   -0.6930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07081

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
13767

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   37.4070   -9.7900    0.0000 C   0  0
   37.4070  -10.6150    0.0000 C   0  0  1  0  0  0
   36.6930  -11.0270    0.0000 C   0  0
   38.1220   -9.3770    0.0000 O   0  0
   35.9780  -10.6150    0.0000 O   0  0
   38.1220  -11.0270    0.0000 O   0  0
   25.2610  -11.0270    0.0000 C   0  0
   25.9760  -10.6150    0.0000 C   0  0
   26.6900  -11.0270    0.0000 C   0  0
   27.4050  -10.6150    0.0000 C   0  0
   28.1190  -11.0270    0.0000 C   0  0
   28.8340  -10.6150    0.0000 C   0  0
   29.5480  -11.0270    0.0000 C   0  0
   30.2620  -10.6150    0.0000 C   0  0
   30.9770  -11.0270    0.0000 C   0  0
   31.6920  -10.6150    0.0000 C   0  0
   32.4060  -11.0270    0.0000 C   0  0
   33.1200  -10.6150    0.0000 C   0  0
   33.8350  -11.0270    0.0000 C   0  0
   34.5490  -10.6150    0.0000 C   0  0
   35.2640  -11.0270    0.0000 C   0  0
   35.2640  -11.8520    0.0000 O   0  0
   41.6940   -9.7900    0.0000 C   0  0
   42.4080   -9.3770    0.0000 C   0  0
   42.4080   -8.5520    0.0000 C   0  0
   43.1230   -8.1400    0.0000 C   0  0
   43.1230   -7.3150    0.0000 C   0  0
   43.8380   -6.9020    0.0000 C   0  0
   44.5520   -7.3150    0.0000 C   0  0
   44.5520   -8.1400    0.0000 C   0  0
   45.2660   -8.5520    0.0000 C   0  0
   45.2660   -9.3770    0.0000 C   0  0
   44.5520   -9.7900    0.0000 C   0  0
   44.5520  -10.6150    0.0000 C   0  0
   43.8380  -11.0270    0.0000 C   0  0
   43.1230  -10.6150    0.0000 C   0  0
   42.4080  -11.0270    0.0000 C   0  0
   41.6940  -10.6150    0.0000 C   0  0
   40.9800  -11.0270    0.0000 C   0  0
   40.2650  -10.6150    0.0000 C   0  0
   39.5510  -11.0270    0.0000 C   0  0
   38.8360  -10.6150    0.0000 C   0  0
   38.8360   -9.7900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07082

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13768

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   34.9300   -1.0980    0.0000 C   0  0
   34.9300   -0.2740    0.0000 C   0  0  1  0  0  0
   34.2160    0.1390    0.0000 C   0  0
   35.6450   -1.5110    0.0000 O   0  0
   33.5010   -0.2740    0.0000 O   0  0
   35.6450    0.1390    0.0000 O   0  0
   22.7840    0.1390    0.0000 C   0  0
   23.4990   -0.2740    0.0000 C   0  0
   24.2130    0.1390    0.0000 C   0  0
   24.9280   -0.2740    0.0000 C   0  0
   25.6420    0.1390    0.0000 C   0  0
   26.3570   -0.2740    0.0000 C   0  0
   27.0710    0.1390    0.0000 C   0  0
   27.7860   -0.2740    0.0000 C   0  0
   28.5000    0.1390    0.0000 C   0  0
   29.2140   -0.2740    0.0000 C   0  0
   29.9290    0.1390    0.0000 C   0  0
   30.6430   -0.2740    0.0000 C   0  0
   31.3580    0.1390    0.0000 C   0  0
   32.0720   -0.2740    0.0000 C   0  0
   32.7870    0.1390    0.0000 C   0  0
   32.7870    0.9640    0.0000 O   0  0
   39.2170    1.3760    0.0000 C   0  0
   38.5030    0.9640    0.0000 C   0  0
   37.7880    1.3760    0.0000 C   0  0
   37.7880    2.2020    0.0000 C   0  0
   37.0740    2.6140    0.0000 C   0  0
   37.0740    3.4390    0.0000 C   0  0
   37.7880    3.8520    0.0000 C   0  0
   38.5030    3.4390    0.0000 C   0  0
   39.2170    3.8520    0.0000 C   0  0
   39.9320    3.4390    0.0000 C   0  0
   39.9320    2.6140    0.0000 C   0  0
   40.6460    2.2020    0.0000 C   0  0
   40.6460    1.3760    0.0000 C   0  0
   39.9320    0.9640    0.0000 C   0  0
   39.9320    0.1390    0.0000 C   0  0
   39.2170   -0.2740    0.0000 C   0  0
   38.5030    0.1390    0.0000 C   0  0
   37.7880   -0.2740    0.0000 C   0  0
   37.0740    0.1390    0.0000 C   0  0
   36.3590   -0.2740    0.0000 C   0  0
   36.3590   -1.0980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07083

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13769

> <Molecular_Formula>
C38H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.491025

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   37.4070   -9.6510    0.0000 C   0  0
   37.4070  -10.4760    0.0000 C   0  0  1  0  0  0
   36.6930  -10.8880    0.0000 C   0  0
   38.1220   -9.2380    0.0000 O   0  0
   35.9780  -10.4760    0.0000 O   0  0
   38.1220  -10.8880    0.0000 O   0  0
   25.2610  -10.8880    0.0000 C   0  0
   25.9760  -10.4760    0.0000 C   0  0
   26.6900  -10.8880    0.0000 C   0  0
   27.4050  -10.4760    0.0000 C   0  0
   28.1190  -10.8880    0.0000 C   0  0
   28.8340  -10.4760    0.0000 C   0  0
   29.5480  -10.8880    0.0000 C   0  0
   30.2620  -10.4760    0.0000 C   0  0
   30.9770  -10.8880    0.0000 C   0  0
   31.6920  -10.4760    0.0000 C   0  0
   32.4060  -10.8880    0.0000 C   0  0
   33.1200  -10.4760    0.0000 C   0  0
   33.8350  -10.8880    0.0000 C   0  0
   34.5490  -10.4760    0.0000 C   0  0
   35.2640  -10.8880    0.0000 C   0  0
   35.2640  -11.7130    0.0000 O   0  0
   40.9800   -8.4130    0.0000 C   0  0
   41.6940   -8.0010    0.0000 C   0  0
   41.6940   -7.1760    0.0000 C   0  0
   42.4080   -6.7630    0.0000 C   0  0
   43.1230   -7.1760    0.0000 C   0  0
   43.8380   -6.7630    0.0000 C   0  0
   44.5520   -7.1760    0.0000 C   0  0
   44.5520   -8.0010    0.0000 C   0  0
   45.2660   -8.4130    0.0000 C   0  0
   45.2660   -9.2380    0.0000 C   0  0
   44.5520   -9.6510    0.0000 C   0  0
   44.5520  -10.4760    0.0000 C   0  0
   43.8380  -10.8880    0.0000 C   0  0
   43.1230  -10.4760    0.0000 C   0  0
   42.4080  -10.8880    0.0000 C   0  0
   41.6940  -10.4760    0.0000 C   0  0
   40.9800  -10.8880    0.0000 C   0  0
   40.2650  -10.4760    0.0000 C   0  0
   39.5510  -10.8880    0.0000 C   0  0
   38.8360  -10.4760    0.0000 C   0  0
   38.8360   -9.6510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07084

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13770

> <Molecular_Formula>
C38H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.491025

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   34.8180   -1.1730    0.0000 C   0  0
   34.8180   -0.3480    0.0000 C   0  0  1  0  0  0
   34.1030    0.0650    0.0000 C   0  0
   35.5320   -1.5850    0.0000 O   0  0
   33.3890   -0.3480    0.0000 O   0  0
   35.5320    0.0650    0.0000 O   0  0
   22.6720    0.0650    0.0000 C   0  0
   23.3860   -0.3480    0.0000 C   0  0
   24.1010    0.0650    0.0000 C   0  0
   24.8150   -0.3480    0.0000 C   0  0
   25.5300    0.0650    0.0000 C   0  0
   26.2440   -0.3480    0.0000 C   0  0
   26.9590    0.0650    0.0000 C   0  0
   27.6730   -0.3480    0.0000 C   0  0
   28.3880    0.0650    0.0000 C   0  0
   29.1020   -0.3480    0.0000 C   0  0
   29.8160    0.0650    0.0000 C   0  0
   30.5310   -0.3480    0.0000 C   0  0
   31.2450    0.0650    0.0000 C   0  0
   31.9600   -0.3480    0.0000 C   0  0
   32.6740    0.0650    0.0000 C   0  0
   32.6740    0.8900    0.0000 O   0  0
   37.6760    1.3020    0.0000 C   0  0
   36.9610    0.8900    0.0000 C   0  0
   36.2470    1.3020    0.0000 C   0  0
   36.2470    2.1270    0.0000 C   0  0
   36.9610    2.5400    0.0000 C   0  0
   36.9610    3.3650    0.0000 C   0  0
   37.6760    3.7770    0.0000 C   0  0
   38.3900    3.3650    0.0000 C   0  0
   39.1050    3.7770    0.0000 C   0  0
   39.8190    3.3650    0.0000 C   0  0
   39.8190    2.5400    0.0000 C   0  0
   40.5340    2.1270    0.0000 C   0  0
   40.5340    1.3020    0.0000 C   0  0
   39.8190    0.8900    0.0000 C   0  0
   39.8190    0.0650    0.0000 C   0  0
   39.1050   -0.3480    0.0000 C   0  0
   38.3900    0.0650    0.0000 C   0  0
   37.6760   -0.3480    0.0000 C   0  0
   36.9610    0.0650    0.0000 C   0  0
   36.2470   -0.3480    0.0000 C   0  0
   36.2470   -1.1730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07085

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13771

> <Molecular_Formula>
C38H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.475375

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   35.1240  -11.6540    0.0000 C   0  0
   35.1240  -12.4790    0.0000 C   0  0  1  0  0  0
   34.4100  -12.8920    0.0000 C   0  0
   35.8380  -11.2420    0.0000 O   0  0
   33.6950  -12.4790    0.0000 O   0  0
   35.8380  -12.8920    0.0000 O   0  0
   22.9780  -12.8920    0.0000 C   0  0
   23.6920  -12.4790    0.0000 C   0  0
   24.4070  -12.8920    0.0000 C   0  0
   25.1220  -12.4790    0.0000 C   0  0
   25.8360  -12.8920    0.0000 C   0  0
   26.5500  -12.4790    0.0000 C   0  0
   27.2650  -12.8920    0.0000 C   0  0
   27.9790  -12.4790    0.0000 C   0  0
   28.6940  -12.8920    0.0000 C   0  0
   29.4080  -12.4790    0.0000 C   0  0
   30.1230  -12.8920    0.0000 C   0  0
   30.8370  -12.4790    0.0000 C   0  0
   31.5520  -12.8920    0.0000 C   0  0
   32.2660  -12.4790    0.0000 C   0  0
   32.9810  -12.8920    0.0000 C   0  0
   32.9810  -13.7170    0.0000 O   0  0
   51.5570  -12.8920    0.0000 C   0  0
   50.8420  -12.4790    0.0000 C   0  0
   50.1280  -12.8920    0.0000 C   0  0
   49.4140  -12.4790    0.0000 C   0  0
   48.6990  -12.8920    0.0000 C   0  0
   47.9840  -12.4790    0.0000 C   0  0
   47.2700  -12.8920    0.0000 C   0  0
   46.5560  -12.4790    0.0000 C   0  0
   45.8410  -12.8920    0.0000 C   0  0
   45.1270  -12.4790    0.0000 C   0  0
   44.4120  -12.8920    0.0000 C   0  0
   43.6980  -12.4790    0.0000 C   0  0
   42.9830  -12.8920    0.0000 C   0  0
   42.2690  -12.4790    0.0000 C   0  0
   41.5540  -12.8920    0.0000 C   0  0
   40.8400  -12.4790    0.0000 C   0  0
   40.1250  -12.8920    0.0000 C   0  0
   39.4110  -12.4790    0.0000 C   0  0
   38.6960  -12.8920    0.0000 C   0  0
   37.9820  -12.4790    0.0000 C   0  0
   37.2680  -12.8920    0.0000 C   0  0
   36.5530  -12.4790    0.0000 C   0  0
   36.5530  -11.6540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:0/0:0)

> <Source_Id>
HMDB07086

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC

> <MMDid>
13772

> <Molecular_Formula>
C40H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.584925

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   36.2600   -0.3870    0.0000 C   0  0
   36.2600    0.4380    0.0000 C   0  0  1  0  0  0
   35.5460    0.8500    0.0000 C   0  0
   36.9740   -0.8000    0.0000 O   0  0
   34.8310    0.4380    0.0000 O   0  0
   36.9740    0.8500    0.0000 O   0  0
   24.1140    0.8500    0.0000 C   0  0
   24.8280    0.4380    0.0000 C   0  0
   25.5430    0.8500    0.0000 C   0  0
   26.2570    0.4380    0.0000 C   0  0
   26.9720    0.8500    0.0000 C   0  0
   27.6860    0.4380    0.0000 C   0  0
   28.4010    0.8500    0.0000 C   0  0
   29.1150    0.4380    0.0000 C   0  0
   29.8300    0.8500    0.0000 C   0  0
   30.5440    0.4380    0.0000 C   0  0
   31.2590    0.8500    0.0000 C   0  0
   31.9730    0.4380    0.0000 C   0  0
   32.6880    0.8500    0.0000 C   0  0
   33.4020    0.4380    0.0000 C   0  0
   34.1160    0.8500    0.0000 C   0  0
   34.1160    1.6750    0.0000 O   0  0
   44.1190    5.8000    0.0000 C   0  0
   44.8340    5.3880    0.0000 C   0  0
   44.8340    4.5630    0.0000 C   0  0
   45.5480    4.1500    0.0000 C   0  0
   45.5480    3.3250    0.0000 C   0  0
   46.2620    2.9130    0.0000 C   0  0
   46.2620    2.0880    0.0000 C   0  0
   46.9770    1.6750    0.0000 C   0  0
   46.9770    0.8500    0.0000 C   0  0
   46.2620    0.4380    0.0000 C   0  0
   45.5480    0.8500    0.0000 C   0  0
   44.8340    0.4380    0.0000 C   0  0
   44.1190    0.8500    0.0000 C   0  0
   43.4050    0.4380    0.0000 C   0  0
   42.6900    0.8500    0.0000 C   0  0
   41.9760    0.4380    0.0000 C   0  0
   41.2610    0.8500    0.0000 C   0  0
   40.5470    0.4380    0.0000 C   0  0
   39.8320    0.8500    0.0000 C   0  0
   39.1180    0.4380    0.0000 C   0  0
   38.4030    0.8500    0.0000 C   0  0
   37.6890    0.4380    0.0000 C   0  0
   37.6890   -0.3870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:1(13Z)/0:0)

> <Source_Id>
HMDB07087

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13773

> <Molecular_Formula>
C40H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.569275

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   36.4480   -0.4650    0.0000 C   0  0
   36.4480    0.3600    0.0000 C   0  0  1  0  0  0
   35.7340    0.7720    0.0000 C   0  0
   37.1630   -0.8780    0.0000 O   0  0
   35.0190    0.3600    0.0000 O   0  0
   37.1630    0.7720    0.0000 O   0  0
   24.3020    0.7720    0.0000 C   0  0
   25.0170    0.3600    0.0000 C   0  0
   25.7310    0.7720    0.0000 C   0  0
   26.4460    0.3600    0.0000 C   0  0
   27.1600    0.7720    0.0000 C   0  0
   27.8750    0.3600    0.0000 C   0  0
   28.5890    0.7720    0.0000 C   0  0
   29.3040    0.3600    0.0000 C   0  0
   30.0180    0.7720    0.0000 C   0  0
   30.7320    0.3600    0.0000 C   0  0
   31.4470    0.7720    0.0000 C   0  0
   32.1610    0.3600    0.0000 C   0  0
   32.8760    0.7720    0.0000 C   0  0
   33.5900    0.3600    0.0000 C   0  0
   34.3050    0.7720    0.0000 C   0  0
   34.3050    1.5980    0.0000 O   0  0
   44.3070    3.2480    0.0000 C   0  0
   45.0220    2.8350    0.0000 C   0  0
   45.7360    3.2480    0.0000 C   0  0
   46.4510    2.8350    0.0000 C   0  0
   47.1650    3.2480    0.0000 C   0  0
   47.8800    2.8350    0.0000 C   0  0
   47.8800    2.0100    0.0000 C   0  0
   47.1650    1.5980    0.0000 C   0  0
   47.1650    0.7720    0.0000 C   0  0
   46.4510    0.3600    0.0000 C   0  0
   45.7360    0.7720    0.0000 C   0  0
   45.0220    0.3600    0.0000 C   0  0
   44.3070    0.7720    0.0000 C   0  0
   43.5930    0.3600    0.0000 C   0  0
   42.8780    0.7720    0.0000 C   0  0
   42.1640    0.3600    0.0000 C   0  0
   41.4500    0.7720    0.0000 C   0  0
   40.7350    0.3600    0.0000 C   0  0
   40.0210    0.7720    0.0000 C   0  0
   39.3060    0.3600    0.0000 C   0  0
   38.5920    0.7720    0.0000 C   0  0
   37.8770    0.3600    0.0000 C   0  0
   37.8770   -0.4650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07088

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13774

> <Molecular_Formula>
C40H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   35.1570   -0.7850    0.0000 C   0  0
   35.1570    0.0400    0.0000 C   0  0  1  0  0  0
   34.4420    0.4530    0.0000 C   0  0
   35.8710   -1.1970    0.0000 O   0  0
   33.7280    0.0400    0.0000 O   0  0
   35.8710    0.4530    0.0000 O   0  0
   23.0110    0.4530    0.0000 C   0  0
   23.7250    0.0400    0.0000 C   0  0
   24.4400    0.4530    0.0000 C   0  0
   25.1540    0.0400    0.0000 C   0  0
   25.8690    0.4530    0.0000 C   0  0
   26.5830    0.0400    0.0000 C   0  0
   27.2980    0.4530    0.0000 C   0  0
   28.0120    0.0400    0.0000 C   0  0
   28.7270    0.4530    0.0000 C   0  0
   29.4410    0.0400    0.0000 C   0  0
   30.1560    0.4530    0.0000 C   0  0
   30.8700    0.0400    0.0000 C   0  0
   31.5850    0.4530    0.0000 C   0  0
   32.2990    0.0400    0.0000 C   0  0
   33.0140    0.4530    0.0000 C   0  0
   33.0140    1.2780    0.0000 O   0  0
   40.8730    1.6900    0.0000 C   0  0
   40.1580    1.2780    0.0000 C   0  0
   39.4440    1.6900    0.0000 C   0  0
   39.4440    2.5150    0.0000 C   0  0
   38.7290    2.9280    0.0000 C   0  0
   38.7290    3.7530    0.0000 C   0  0
   39.4440    4.1650    0.0000 C   0  0
   40.1580    3.7530    0.0000 C   0  0
   40.8730    4.1650    0.0000 C   0  0
   41.5870    3.7530    0.0000 C   0  0
   41.5870    2.9280    0.0000 C   0  0
   42.3020    2.5150    0.0000 C   0  0
   42.3020    1.6900    0.0000 C   0  0
   41.5870    1.2780    0.0000 C   0  0
   41.5870    0.4530    0.0000 C   0  0
   40.8730    0.0400    0.0000 C   0  0
   40.1580    0.4530    0.0000 C   0  0
   39.4440    0.0400    0.0000 C   0  0
   38.7290    0.4530    0.0000 C   0  0
   38.0150    0.0400    0.0000 C   0  0
   37.3000    0.4530    0.0000 C   0  0
   36.5860    0.0400    0.0000 C   0  0
   36.5860   -0.7850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07089

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13775

> <Molecular_Formula>
C40H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.522325

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   36.1220   -8.5650    0.0000 C   0  0
   36.1220   -9.3900    0.0000 C   0  0  1  0  0  0
   35.4080   -9.8020    0.0000 C   0  0
   36.8370   -8.1520    0.0000 O   0  0
   34.6940   -9.3900    0.0000 O   0  0
   36.8370   -9.8020    0.0000 O   0  0
   23.9760   -9.8020    0.0000 C   0  0
   24.6910   -9.3900    0.0000 C   0  0
   25.4050   -9.8020    0.0000 C   0  0
   26.1200   -9.3900    0.0000 C   0  0
   26.8340   -9.8020    0.0000 C   0  0
   27.5490   -9.3900    0.0000 C   0  0
   28.2630   -9.8020    0.0000 C   0  0
   28.9780   -9.3900    0.0000 C   0  0
   29.6920   -9.8020    0.0000 C   0  0
   30.4070   -9.3900    0.0000 C   0  0
   31.1210   -9.8020    0.0000 C   0  0
   31.8360   -9.3900    0.0000 C   0  0
   32.5500   -9.8020    0.0000 C   0  0
   33.2650   -9.3900    0.0000 C   0  0
   33.9790   -9.8020    0.0000 C   0  0
   33.9790  -10.6270    0.0000 O   0  0
   34.6940   -3.6150    0.0000 C   0  0
   34.6940   -4.4400    0.0000 C   0  0
   35.4080   -4.8520    0.0000 C   0  0
   35.4080   -5.6770    0.0000 C   0  0
   36.1220   -6.0900    0.0000 C   0  0
   36.1220   -6.9150    0.0000 C   0  0
   36.8370   -7.3270    0.0000 C   0  0
   37.5510   -6.9150    0.0000 C   0  0
   37.5510   -6.0900    0.0000 C   0  0
   38.2660   -5.6770    0.0000 C   0  0
   38.9800   -6.0900    0.0000 C   0  0
   39.6950   -5.6770    0.0000 C   0  0
   40.4090   -6.0900    0.0000 C   0  0
   40.4090   -6.9150    0.0000 C   0  0
   41.1240   -7.3270    0.0000 C   0  0
   41.1240   -8.1520    0.0000 C   0  0
   40.4090   -8.5650    0.0000 C   0  0
   40.4090   -9.3900    0.0000 C   0  0
   39.6950   -9.8020    0.0000 C   0  0
   38.9800   -9.3900    0.0000 C   0  0
   38.2660   -9.8020    0.0000 C   0  0
   37.5510   -9.3900    0.0000 C   0  0
   37.5510   -8.5650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07090

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13776

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   35.0490   -0.8560    0.0000 C   0  0
   35.0490   -0.0310    0.0000 C   0  0  1  0  0  0
   34.3350    0.3820    0.0000 C   0  0
   35.7640   -1.2680    0.0000 O   0  0
   33.6200   -0.0310    0.0000 O   0  0
   35.7640    0.3820    0.0000 O   0  0
   22.9030    0.3820    0.0000 C   0  0
   23.6180   -0.0310    0.0000 C   0  0
   24.3320    0.3820    0.0000 C   0  0
   25.0470   -0.0310    0.0000 C   0  0
   25.7610    0.3820    0.0000 C   0  0
   26.4760   -0.0310    0.0000 C   0  0
   27.1900    0.3820    0.0000 C   0  0
   27.9050   -0.0310    0.0000 C   0  0
   28.6190    0.3820    0.0000 C   0  0
   29.3340   -0.0310    0.0000 C   0  0
   30.0480    0.3820    0.0000 C   0  0
   30.7620   -0.0310    0.0000 C   0  0
   31.4770    0.3820    0.0000 C   0  0
   32.1910   -0.0310    0.0000 C   0  0
   32.9060    0.3820    0.0000 C   0  0
   32.9060    1.2070    0.0000 O   0  0
   39.3360    1.6190    0.0000 C   0  0
   38.6220    1.2070    0.0000 C   0  0
   37.9070    1.6190    0.0000 C   0  0
   37.9070    2.4440    0.0000 C   0  0
   38.6220    2.8570    0.0000 C   0  0
   38.6220    3.6820    0.0000 C   0  0
   39.3360    4.0940    0.0000 C   0  0
   40.0510    3.6820    0.0000 C   0  0
   40.7650    4.0940    0.0000 C   0  0
   41.4800    3.6820    0.0000 C   0  0
   41.4800    2.8570    0.0000 C   0  0
   42.1940    2.4440    0.0000 C   0  0
   42.1940    1.6190    0.0000 C   0  0
   41.4800    1.2070    0.0000 C   0  0
   41.4800    0.3820    0.0000 C   0  0
   40.7650   -0.0310    0.0000 C   0  0
   40.0510    0.3820    0.0000 C   0  0
   39.3360   -0.0310    0.0000 C   0  0
   38.6220    0.3820    0.0000 C   0  0
   37.9070   -0.0310    0.0000 C   0  0
   37.1930    0.3820    0.0000 C   0  0
   36.4780   -0.0310    0.0000 C   0  0
   36.4780   -0.8560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07091

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13777

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   36.2300   -8.6180    0.0000 C   0  0
   36.2300   -9.4430    0.0000 C   0  0  1  0  0  0
   35.5160   -9.8550    0.0000 C   0  0
   36.9450   -8.2050    0.0000 O   0  0
   34.8010   -9.4430    0.0000 O   0  0
   36.9450   -9.8550    0.0000 O   0  0
   24.0840   -9.8550    0.0000 C   0  0
   24.7990   -9.4430    0.0000 C   0  0
   25.5130   -9.8550    0.0000 C   0  0
   26.2280   -9.4430    0.0000 C   0  0
   26.9420   -9.8550    0.0000 C   0  0
   27.6560   -9.4430    0.0000 C   0  0
   28.3710   -9.8550    0.0000 C   0  0
   29.0850   -9.4430    0.0000 C   0  0
   29.8000   -9.8550    0.0000 C   0  0
   30.5140   -9.4430    0.0000 C   0  0
   31.2290   -9.8550    0.0000 C   0  0
   31.9430   -9.4430    0.0000 C   0  0
   32.6580   -9.8550    0.0000 C   0  0
   33.3720   -9.4430    0.0000 C   0  0
   34.0870   -9.8550    0.0000 C   0  0
   34.0870  -10.6800    0.0000 O   0  0
   36.2300   -3.6680    0.0000 C   0  0
   36.2300   -4.4930    0.0000 C   0  0
   36.9450   -4.9050    0.0000 C   0  0
   36.9450   -5.7300    0.0000 C   0  0
   36.2300   -6.1430    0.0000 C   0  0
   36.2300   -6.9680    0.0000 C   0  0
   36.9450   -7.3800    0.0000 C   0  0
   37.6590   -6.9680    0.0000 C   0  0
   37.6590   -6.1430    0.0000 C   0  0
   38.3740   -5.7300    0.0000 C   0  0
   39.0880   -6.1430    0.0000 C   0  0
   39.8020   -5.7300    0.0000 C   0  0
   40.5170   -6.1430    0.0000 C   0  0
   40.5170   -6.9680    0.0000 C   0  0
   41.2310   -7.3800    0.0000 C   0  0
   41.2310   -8.2050    0.0000 C   0  0
   40.5170   -8.6180    0.0000 C   0  0
   40.5170   -9.4430    0.0000 C   0  0
   39.8020   -9.8550    0.0000 C   0  0
   39.0880   -9.4430    0.0000 C   0  0
   38.3740   -9.8550    0.0000 C   0  0
   37.6590   -9.4430    0.0000 C   0  0
   37.6590   -8.6180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 21  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07092

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13778

> <Molecular_Formula>
C40H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.491025

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   38.6750  -11.9250    0.0000 C   0  0
   38.6750  -12.7500    0.0000 C   0  0  1  0  0  0
   37.9610  -13.1620    0.0000 C   0  0
   39.3900  -11.5120    0.0000 O   0  0
   37.2460  -12.7500    0.0000 O   0  0
   39.3900  -13.1620    0.0000 O   0  0
   26.5290  -13.1620    0.0000 C   0  0
   27.2440  -12.7500    0.0000 C   0  0
   27.9580  -13.1620    0.0000 C   0  0
   28.6730  -12.7500    0.0000 C   0  0
   29.3870  -13.1620    0.0000 C   0  0
   30.1020  -12.7500    0.0000 C   0  0
   30.8160  -13.1620    0.0000 C   0  0
   31.5300  -12.7500    0.0000 C   0  0
   32.2450  -13.1620    0.0000 C   0  0
   32.9590  -12.7500    0.0000 C   0  0
   33.6740  -13.1620    0.0000 C   0  0
   34.3880  -12.7500    0.0000 C   0  0
   35.1030  -13.1620    0.0000 C   0  0
   35.8170  -12.7500    0.0000 C   0  0
   36.5320  -13.1620    0.0000 C   0  0
   36.5320  -13.9870    0.0000 O   0  0
   56.5370  -13.1620    0.0000 C   0  0
   55.8220  -12.7500    0.0000 C   0  0
   55.1080  -13.1620    0.0000 C   0  0
   54.3940  -12.7500    0.0000 C   0  0
   53.6790  -13.1620    0.0000 C   0  0
   52.9650  -12.7500    0.0000 C   0  0
   52.2500  -13.1620    0.0000 C   0  0
   51.5360  -12.7500    0.0000 C   0  0
   50.8210  -13.1620    0.0000 C   0  0
   50.1070  -12.7500    0.0000 C   0  0
   49.3920  -13.1620    0.0000 C   0  0
   48.6780  -12.7500    0.0000 C   0  0
   47.9630  -13.1620    0.0000 C   0  0
   47.2490  -12.7500    0.0000 C   0  0
   46.5340  -13.1620    0.0000 C   0  0
   45.8200  -12.7500    0.0000 C   0  0
   45.1050  -13.1620    0.0000 C   0  0
   44.3910  -12.7500    0.0000 C   0  0
   43.6760  -13.1620    0.0000 C   0  0
   42.9620  -12.7500    0.0000 C   0  0
   42.2480  -13.1620    0.0000 C   0  0
   41.5330  -12.7500    0.0000 C   0  0
   40.8190  -13.1620    0.0000 C   0  0
   40.1040  -12.7500    0.0000 C   0  0
   40.1040  -11.9250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 21  1  0
  6 46  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
DG(15:0/24:0/0:0)

> <Source_Id>
HMDB07093

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC

> <MMDid>
13779

> <Molecular_Formula>
C42H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.616225

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   36.4140   -0.0860    0.0000 C   0  0
   36.4140    0.7390    0.0000 C   0  0  1  0  0  0
   35.6990    1.1510    0.0000 C   0  0
   37.1280   -0.4990    0.0000 O   0  0
   34.9850    0.7390    0.0000 O   0  0
   37.1280    1.1510    0.0000 O   0  0
   24.2680    1.1510    0.0000 C   0  0
   24.9820    0.7390    0.0000 C   0  0
   25.6970    1.1510    0.0000 C   0  0
   26.4110    0.7390    0.0000 C   0  0
   27.1260    1.1510    0.0000 C   0  0
   27.8400    0.7390    0.0000 C   0  0
   28.5550    1.1510    0.0000 C   0  0
   29.2690    0.7390    0.0000 C   0  0
   29.9840    1.1510    0.0000 C   0  0
   30.6980    0.7390    0.0000 C   0  0
   31.4120    1.1510    0.0000 C   0  0
   32.1270    0.7390    0.0000 C   0  0
   32.8420    1.1510    0.0000 C   0  0
   33.5560    0.7390    0.0000 C   0  0
   34.2700    1.1510    0.0000 C   0  0
   34.2700    1.9760    0.0000 O   0  0
   45.7020    6.1010    0.0000 C   0  0
   46.4160    5.6890    0.0000 C   0  0
   46.4160    4.8640    0.0000 C   0  0
   47.1310    4.4510    0.0000 C   0  0
   47.1310    3.6260    0.0000 C   0  0
   47.8450    3.2140    0.0000 C   0  0
   47.8450    2.3890    0.0000 C   0  0
   48.5600    1.9760    0.0000 C   0  0
   48.5600    1.1510    0.0000 C   0  0
   47.8450    0.7390    0.0000 C   0  0
   47.1310    1.1510    0.0000 C   0  0
   46.4160    0.7390    0.0000 C   0  0
   45.7020    1.1510    0.0000 C   0  0
   44.9880    0.7390    0.0000 C   0  0
   44.2730    1.1510    0.0000 C   0  0
   43.5580    0.7390    0.0000 C   0  0
   42.8440    1.1510    0.0000 C   0  0
   42.1300    0.7390    0.0000 C   0  0
   41.4150    1.1510    0.0000 C   0  0
   40.7010    0.7390    0.0000 C   0  0
   39.9860    1.1510    0.0000 C   0  0
   39.2720    0.7390    0.0000 C   0  0
   38.5570    1.1510    0.0000 C   0  0
   37.8430    0.7390    0.0000 C   0  0
   37.8430   -0.0860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 21  1  0
  6 46  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
DG(15:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07094

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(15:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13780

> <Molecular_Formula>
C42H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.600575

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   37.2110   -9.7440    0.0000 C   0  0
   37.2110  -10.5690    0.0000 C   0  0  1  0  0  0
   36.4960  -10.9810    0.0000 C   0  0
   37.9250   -9.3310    0.0000 O   0  0
   35.7820  -10.5690    0.0000 O   0  0
   37.9250  -10.9810    0.0000 O   0  0
   24.3500  -10.5690    0.0000 C   0  0
   25.0650  -10.9810    0.0000 C   0  0
   25.7790  -10.5690    0.0000 C   0  0
   26.4940  -10.9810    0.0000 C   0  0
   27.2080  -10.5690    0.0000 C   0  0
   27.9220  -10.9810    0.0000 C   0  0
   28.6370  -10.5690    0.0000 C   0  0
   29.3520  -10.9810    0.0000 C   0  0
   30.0660  -10.5690    0.0000 C   0  0
   30.7800  -10.9810    0.0000 C   0  0
   31.4950  -10.5690    0.0000 C   0  0
   32.2090  -10.9810    0.0000 C   0  0
   32.9240  -10.5690    0.0000 C   0  0
   33.6380  -10.9810    0.0000 C   0  0
   34.3530  -10.5690    0.0000 C   0  0
   35.0670  -10.9810    0.0000 C   0  0
   35.0670  -11.8060    0.0000 O   0  0
   47.9280  -10.9810    0.0000 C   0  0
   47.2130  -10.5690    0.0000 C   0  0
   46.4990  -10.9810    0.0000 C   0  0
   45.7840  -10.5690    0.0000 C   0  0
   45.0700  -10.9810    0.0000 C   0  0
   44.3550  -10.5690    0.0000 C   0  0
   43.6410  -10.9810    0.0000 C   0  0
   42.9260  -10.5690    0.0000 C   0  0
   42.2120  -10.9810    0.0000 C   0  0
   41.4980  -10.5690    0.0000 C   0  0
   40.7830  -10.9810    0.0000 C   0  0
   40.0690  -10.5690    0.0000 C   0  0
   39.3540  -10.9810    0.0000 C   0  0
   38.6400  -10.5690    0.0000 C   0  0
   38.6400   -9.7440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(16:0/14:0/0:0)

> <Source_Id>
HMDB07095

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
13781

> <Molecular_Formula>
C33H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.475375

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   38.4330   -1.0080    0.0000 C   0  0
   38.4330   -0.1830    0.0000 C   0  0  1  0  0  0
   37.7180    0.2300    0.0000 C   0  0
   39.1470   -1.4200    0.0000 O   0  0
   37.0040   -0.1830    0.0000 O   0  0
   39.1470    0.2300    0.0000 O   0  0
   25.5720   -0.1830    0.0000 C   0  0
   26.2870    0.2300    0.0000 C   0  0
   27.0010   -0.1830    0.0000 C   0  0
   27.7160    0.2300    0.0000 C   0  0
   28.4300   -0.1830    0.0000 C   0  0
   29.1450    0.2300    0.0000 C   0  0
   29.8590   -0.1830    0.0000 C   0  0
   30.5740    0.2300    0.0000 C   0  0
   31.2880   -0.1830    0.0000 C   0  0
   32.0030    0.2300    0.0000 C   0  0
   32.7170   -0.1830    0.0000 C   0  0
   33.4320    0.2300    0.0000 C   0  0
   34.1460   -0.1830    0.0000 C   0  0
   34.8600    0.2300    0.0000 C   0  0
   35.5750   -0.1830    0.0000 C   0  0
   36.2890    0.2300    0.0000 C   0  0
   36.2890    1.0540    0.0000 O   0  0
   44.8630    2.7040    0.0000 C   0  0
   45.5780    2.2920    0.0000 C   0  0
   45.5780    1.4670    0.0000 C   0  0
   46.2920    1.0540    0.0000 C   0  0
   46.2920    0.2300    0.0000 C   0  0
   45.5780   -0.1830    0.0000 C   0  0
   44.8630    0.2300    0.0000 C   0  0
   44.1490   -0.1830    0.0000 C   0  0
   43.4340    0.2300    0.0000 C   0  0
   42.7200   -0.1830    0.0000 C   0  0
   42.0050    0.2300    0.0000 C   0  0
   41.2910   -0.1830    0.0000 C   0  0
   40.5760    0.2300    0.0000 C   0  0
   39.8620   -0.1830    0.0000 C   0  0
   39.8620   -1.0080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(16:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07096

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13782

> <Molecular_Formula>
C33H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.459725

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   38.8720   -0.9050    0.0000 C   0  0
   38.8720   -0.0800    0.0000 C   0  0  1  0  0  0
   38.1580    0.3330    0.0000 C   0  0
   39.5860   -1.3170    0.0000 O   0  0
   37.4430   -0.0800    0.0000 O   0  0
   39.5860    0.3330    0.0000 O   0  0
   26.0120   -0.0800    0.0000 C   0  0
   26.7260    0.3330    0.0000 C   0  0
   27.4400   -0.0800    0.0000 C   0  0
   28.1550    0.3330    0.0000 C   0  0
   28.8690   -0.0800    0.0000 C   0  0
   29.5840    0.3330    0.0000 C   0  0
   30.2980   -0.0800    0.0000 C   0  0
   31.0130    0.3330    0.0000 C   0  0
   31.7270   -0.0800    0.0000 C   0  0
   32.4420    0.3330    0.0000 C   0  0
   33.1560   -0.0800    0.0000 C   0  0
   33.8710    0.3330    0.0000 C   0  0
   34.5850   -0.0800    0.0000 C   0  0
   35.3000    0.3330    0.0000 C   0  0
   36.0140   -0.0800    0.0000 C   0  0
   36.7280    0.3330    0.0000 C   0  0
   36.7280    1.1580    0.0000 O   0  0
   50.3040   -0.0800    0.0000 C   0  0
   49.5890    0.3330    0.0000 C   0  0
   48.8740   -0.0800    0.0000 C   0  0
   48.1600    0.3330    0.0000 C   0  0
   47.4460   -0.0800    0.0000 C   0  0
   46.7310    0.3330    0.0000 C   0  0
   46.0170   -0.0800    0.0000 C   0  0
   45.3020    0.3330    0.0000 C   0  0
   44.5880   -0.0800    0.0000 C   0  0
   43.8730    0.3330    0.0000 C   0  0
   43.1590   -0.0800    0.0000 C   0  0
   42.4440    0.3330    0.0000 C   0  0
   41.7300   -0.0800    0.0000 C   0  0
   41.0150    0.3330    0.0000 C   0  0
   40.3010   -0.0800    0.0000 C   0  0
   40.3010   -0.9050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 38  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  END
> <Synonyms>
DG(16:0/15:0/0:0)

> <Source_Id>
HMDB07097

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
13783

> <Molecular_Formula>
C34H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   37.4370  -10.0890    0.0000 C   0  0
   37.4370  -10.9140    0.0000 C   0  0  1  0  0  0
   36.7220  -11.3260    0.0000 C   0  0
   38.1510   -9.6760    0.0000 O   0  0
   36.0080  -10.9140    0.0000 O   0  0
   38.1510  -11.3260    0.0000 O   0  0
   24.5760  -10.9140    0.0000 C   0  0
   25.2910  -11.3260    0.0000 C   0  0
   26.0050  -10.9140    0.0000 C   0  0
   26.7200  -11.3260    0.0000 C   0  0
   27.4340  -10.9140    0.0000 C   0  0
   28.1490  -11.3260    0.0000 C   0  0
   28.8630  -10.9140    0.0000 C   0  0
   29.5780  -11.3260    0.0000 C   0  0
   30.2920  -10.9140    0.0000 C   0  0
   31.0070  -11.3260    0.0000 C   0  0
   31.7210  -10.9140    0.0000 C   0  0
   32.4350  -11.3260    0.0000 C   0  0
   33.1500  -10.9140    0.0000 C   0  0
   33.8640  -11.3260    0.0000 C   0  0
   34.5790  -10.9140    0.0000 C   0  0
   35.2930  -11.3260    0.0000 C   0  0
   35.2930  -12.1510    0.0000 O   0  0
   49.5830  -11.3260    0.0000 C   0  0
   48.8680  -10.9140    0.0000 C   0  0
   48.1540  -11.3260    0.0000 C   0  0
   47.4390  -10.9140    0.0000 C   0  0
   46.7250  -11.3260    0.0000 C   0  0
   46.0100  -10.9140    0.0000 C   0  0
   45.2960  -11.3260    0.0000 C   0  0
   44.5820  -10.9140    0.0000 C   0  0
   43.8670  -11.3260    0.0000 C   0  0
   43.1530  -10.9140    0.0000 C   0  0
   42.4380  -11.3260    0.0000 C   0  0
   41.7240  -10.9140    0.0000 C   0  0
   41.0090  -11.3260    0.0000 C   0  0
   40.2950  -10.9140    0.0000 C   0  0
   39.5800  -11.3260    0.0000 C   0  0
   38.8660  -10.9140    0.0000 C   0  0
   38.8660  -10.0890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(16:0/16:0/0:0)
LMGL02010009

> <Source_Id>
HMDB07098
LMGL02010009

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13784

> <Molecular_Formula>
C35H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.506675

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   38.3420   -0.7120    0.0000 C   0  0
   38.3420    0.1120    0.0000 C   0  0  1  0  0  0
   37.6280    0.5250    0.0000 C   0  0
   39.0570   -1.1250    0.0000 O   0  0
   36.9140    0.1120    0.0000 O   0  0
   39.0570    0.5250    0.0000 O   0  0
   25.4820    0.1120    0.0000 C   0  0
   26.1960    0.5250    0.0000 C   0  0
   26.9110    0.1120    0.0000 C   0  0
   27.6250    0.5250    0.0000 C   0  0
   28.3400    0.1120    0.0000 C   0  0
   29.0540    0.5250    0.0000 C   0  0
   29.7690    0.1120    0.0000 C   0  0
   30.4830    0.5250    0.0000 C   0  0
   31.1980    0.1120    0.0000 C   0  0
   31.9120    0.5250    0.0000 C   0  0
   32.6270    0.1120    0.0000 C   0  0
   33.3410    0.5250    0.0000 C   0  0
   34.0560    0.1120    0.0000 C   0  0
   34.7700    0.5250    0.0000 C   0  0
   35.4840    0.1120    0.0000 C   0  0
   36.1990    0.5250    0.0000 C   0  0
   36.1990    1.3500    0.0000 O   0  0
   44.0580    4.2380    0.0000 C   0  0
   44.7730    3.8250    0.0000 C   0  0
   44.7730    3.0000    0.0000 C   0  0
   45.4870    2.5880    0.0000 C   0  0
   45.4870    1.7620    0.0000 C   0  0
   46.2020    1.3500    0.0000 C   0  0
   46.2020    0.5250    0.0000 C   0  0
   45.4870    0.1120    0.0000 C   0  0
   44.7730    0.5250    0.0000 C   0  0
   44.0580    0.1120    0.0000 C   0  0
   43.3440    0.5250    0.0000 C   0  0
   42.6290    0.1120    0.0000 C   0  0
   41.9150    0.5250    0.0000 C   0  0
   41.2000    0.1120    0.0000 C   0  0
   40.4860    0.5250    0.0000 C   0  0
   39.7710    0.1120    0.0000 C   0  0
   39.7710   -0.7120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(16:0/16:1(9Z)/0:0)
LMGL02010010

> <Source_Id>
HMDB07099
LMGL02010010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13785

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   37.6330  -10.4350    0.0000 C   0  0
   37.6330  -11.2600    0.0000 C   0  0  1  0  0  0
   36.9180  -11.6730    0.0000 C   0  0
   38.3470  -10.0230    0.0000 O   0  0
   36.2040  -11.2600    0.0000 O   0  0
   38.3470  -11.6730    0.0000 O   0  0
   24.7720  -11.2600    0.0000 C   0  0
   25.4870  -11.6730    0.0000 C   0  0
   26.2010  -11.2600    0.0000 C   0  0
   26.9160  -11.6730    0.0000 C   0  0
   27.6300  -11.2600    0.0000 C   0  0
   28.3450  -11.6730    0.0000 C   0  0
   29.0590  -11.2600    0.0000 C   0  0
   29.7740  -11.6730    0.0000 C   0  0
   30.4880  -11.2600    0.0000 C   0  0
   31.2030  -11.6730    0.0000 C   0  0
   31.9170  -11.2600    0.0000 C   0  0
   32.6320  -11.6730    0.0000 C   0  0
   33.3460  -11.2600    0.0000 C   0  0
   34.0610  -11.6730    0.0000 C   0  0
   34.7750  -11.2600    0.0000 C   0  0
   35.4900  -11.6730    0.0000 C   0  0
   35.4900  -12.4980    0.0000 O   0  0
   51.2080  -11.6730    0.0000 C   0  0
   50.4930  -11.2600    0.0000 C   0  0
   49.7790  -11.6730    0.0000 C   0  0
   49.0640  -11.2600    0.0000 C   0  0
   48.3500  -11.6730    0.0000 C   0  0
   47.6360  -11.2600    0.0000 C   0  0
   46.9210  -11.6730    0.0000 C   0  0
   46.2070  -11.2600    0.0000 C   0  0
   45.4920  -11.6730    0.0000 C   0  0
   44.7780  -11.2600    0.0000 C   0  0
   44.0630  -11.6730    0.0000 C   0  0
   43.3490  -11.2600    0.0000 C   0  0
   42.6340  -11.6730    0.0000 C   0  0
   41.9200  -11.2600    0.0000 C   0  0
   41.2050  -11.6730    0.0000 C   0  0
   40.4910  -11.2600    0.0000 C   0  0
   39.7760  -11.6730    0.0000 C   0  0
   39.0620  -11.2600    0.0000 C   0  0
   39.0620  -10.4350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:0/18:0/0:0)
LMGL02010020

> <Source_Id>
HMDB07100
LMGL02010020

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13786

> <Molecular_Formula>
C37H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.537975

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   38.5680   -0.4280    0.0000 C   0  0
   38.5680    0.3970    0.0000 C   0  0  1  0  0  0
   37.8540    0.8100    0.0000 C   0  0
   39.2820   -0.8400    0.0000 O   0  0
   37.1390    0.3970    0.0000 O   0  0
   39.2820    0.8100    0.0000 O   0  0
   25.7080    0.3970    0.0000 C   0  0
   26.4220    0.8100    0.0000 C   0  0
   27.1360    0.3970    0.0000 C   0  0
   27.8510    0.8100    0.0000 C   0  0
   28.5650    0.3970    0.0000 C   0  0
   29.2800    0.8100    0.0000 C   0  0
   29.9940    0.3970    0.0000 C   0  0
   30.7090    0.8100    0.0000 C   0  0
   31.4230    0.3970    0.0000 C   0  0
   32.1380    0.8100    0.0000 C   0  0
   32.8520    0.3970    0.0000 C   0  0
   33.5670    0.8100    0.0000 C   0  0
   34.2810    0.3970    0.0000 C   0  0
   34.9960    0.8100    0.0000 C   0  0
   35.7100    0.3970    0.0000 C   0  0
   36.4250    0.8100    0.0000 C   0  0
   36.4250    1.6350    0.0000 O   0  0
   45.7130    4.5220    0.0000 C   0  0
   46.4270    4.1100    0.0000 C   0  0
   46.4270    3.2850    0.0000 C   0  0
   47.1420    2.8720    0.0000 C   0  0
   47.1420    2.0470    0.0000 C   0  0
   47.8560    1.6350    0.0000 C   0  0
   47.8560    0.8100    0.0000 C   0  0
   47.1420    0.3970    0.0000 C   0  0
   46.4270    0.8100    0.0000 C   0  0
   45.7130    0.3970    0.0000 C   0  0
   44.9980    0.8100    0.0000 C   0  0
   44.2840    0.3970    0.0000 C   0  0
   43.5690    0.8100    0.0000 C   0  0
   42.8550    0.3970    0.0000 C   0  0
   42.1400    0.8100    0.0000 C   0  0
   41.4260    0.3970    0.0000 C   0  0
   40.7120    0.8100    0.0000 C   0  0
   39.9970    0.3970    0.0000 C   0  0
   39.9970   -0.4280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:0/18:1(11Z)/0:0)
LMGL02010307

> <Source_Id>
HMDB07101
LMGL02010307

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13787

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   38.3380   -0.4940    0.0000 C   0  0
   38.3380    0.3310    0.0000 C   0  0  1  0  0  0
   37.6230    0.7430    0.0000 C   0  0
   39.0520   -0.9070    0.0000 O   0  0
   36.9090    0.3310    0.0000 O   0  0
   39.0520    0.7430    0.0000 O   0  0
   25.4770    0.3310    0.0000 C   0  0
   26.1920    0.7430    0.0000 C   0  0
   26.9060    0.3310    0.0000 C   0  0
   27.6210    0.7430    0.0000 C   0  0
   28.3350    0.3310    0.0000 C   0  0
   29.0500    0.7430    0.0000 C   0  0
   29.7640    0.3310    0.0000 C   0  0
   30.4790    0.7430    0.0000 C   0  0
   31.1930    0.3310    0.0000 C   0  0
   31.9080    0.7430    0.0000 C   0  0
   32.6220    0.3310    0.0000 C   0  0
   33.3360    0.7430    0.0000 C   0  0
   34.0510    0.3310    0.0000 C   0  0
   34.7660    0.7430    0.0000 C   0  0
   35.4800    0.3310    0.0000 C   0  0
   36.1940    0.7430    0.0000 C   0  0
   36.1940    1.5680    0.0000 O   0  0
   43.3390    3.2180    0.0000 C   0  0
   44.0540    2.8060    0.0000 C   0  0
   44.7680    3.2180    0.0000 C   0  0
   45.4820    2.8060    0.0000 C   0  0
   46.1970    3.2180    0.0000 C   0  0
   46.9120    2.8060    0.0000 C   0  0
   46.9120    1.9810    0.0000 C   0  0
   46.1970    1.5680    0.0000 C   0  0
   46.1970    0.7430    0.0000 C   0  0
   45.4820    0.3310    0.0000 C   0  0
   44.7680    0.7430    0.0000 C   0  0
   44.0540    0.3310    0.0000 C   0  0
   43.3390    0.7430    0.0000 C   0  0
   42.6250    0.3310    0.0000 C   0  0
   41.9100    0.7430    0.0000 C   0  0
   41.1960    0.3310    0.0000 C   0  0
   40.4810    0.7430    0.0000 C   0  0
   39.7670    0.3310    0.0000 C   0  0
   39.7670   -0.4940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:0/18:2(9Z,12Z)/0:0)
LMGL02010027

> <Source_Id>
HMDB07103
LMGL02010027

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13788

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   36.7980   -9.2460    0.0000 C   0  0
   36.7980  -10.0710    0.0000 C   0  0  1  0  0  0
   36.0840  -10.4840    0.0000 C   0  0
   37.5130   -8.8340    0.0000 O   0  0
   35.3690  -10.0710    0.0000 O   0  0
   37.5130  -10.4840    0.0000 O   0  0
   23.9380  -10.0710    0.0000 C   0  0
   24.6520  -10.4840    0.0000 C   0  0
   25.3670  -10.0710    0.0000 C   0  0
   26.0810  -10.4840    0.0000 C   0  0
   26.7960  -10.0710    0.0000 C   0  0
   27.5100  -10.4840    0.0000 C   0  0
   28.2250  -10.0710    0.0000 C   0  0
   28.9390  -10.4840    0.0000 C   0  0
   29.6540  -10.0710    0.0000 C   0  0
   30.3680  -10.4840    0.0000 C   0  0
   31.0830  -10.0710    0.0000 C   0  0
   31.7970  -10.4840    0.0000 C   0  0
   32.5110  -10.0710    0.0000 C   0  0
   33.2260  -10.4840    0.0000 C   0  0
   33.9400  -10.0710    0.0000 C   0  0
   34.6550  -10.4840    0.0000 C   0  0
   34.6550  -11.3080    0.0000 O   0  0
   39.6560   -9.2460    0.0000 C   0  0
   40.3710   -8.8340    0.0000 C   0  0
   40.3710   -8.0080    0.0000 C   0  0
   41.0850   -7.5960    0.0000 C   0  0
   41.0850   -6.7710    0.0000 C   0  0
   41.8000   -6.3580    0.0000 C   0  0
   42.5140   -6.7710    0.0000 C   0  0
   42.5140   -7.5960    0.0000 C   0  0
   43.2290   -8.0080    0.0000 C   0  0
   43.2290   -8.8340    0.0000 C   0  0
   42.5140   -9.2460    0.0000 C   0  0
   42.5140  -10.0710    0.0000 C   0  0
   41.8000  -10.4840    0.0000 C   0  0
   41.0850  -10.0710    0.0000 C   0  0
   40.3710  -10.4840    0.0000 C   0  0
   39.6560  -10.0710    0.0000 C   0  0
   38.9420  -10.4840    0.0000 C   0  0
   38.2270  -10.0710    0.0000 C   0  0
   38.2270   -9.2460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07104

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13789

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   38.3380   -0.3710    0.0000 C   0  0
   38.3380    0.4540    0.0000 C   0  0  1  0  0  0
   37.6230    0.8660    0.0000 C   0  0
   39.0520   -0.7840    0.0000 O   0  0
   36.9090    0.4540    0.0000 O   0  0
   39.0520    0.8660    0.0000 O   0  0
   25.4770    0.4540    0.0000 C   0  0
   26.1920    0.8660    0.0000 C   0  0
   26.9060    0.4540    0.0000 C   0  0
   27.6210    0.8660    0.0000 C   0  0
   28.3350    0.4540    0.0000 C   0  0
   29.0500    0.8660    0.0000 C   0  0
   29.7640    0.4540    0.0000 C   0  0
   30.4790    0.8660    0.0000 C   0  0
   31.1930    0.4540    0.0000 C   0  0
   31.9080    0.8660    0.0000 C   0  0
   32.6220    0.4540    0.0000 C   0  0
   33.3360    0.8660    0.0000 C   0  0
   34.0510    0.4540    0.0000 C   0  0
   34.7660    0.8660    0.0000 C   0  0
   35.4800    0.4540    0.0000 C   0  0
   36.1940    0.8660    0.0000 C   0  0
   36.1940    1.6920    0.0000 O   0  0
   44.0540    4.5790    0.0000 C   0  0
   44.7680    4.1660    0.0000 C   0  0
   45.4820    4.5790    0.0000 C   0  0
   46.1970    4.1660    0.0000 C   0  0
   46.1970    3.3420    0.0000 C   0  0
   46.9120    2.9290    0.0000 C   0  0
   46.9120    2.1040    0.0000 C   0  0
   46.1970    1.6920    0.0000 C   0  0
   46.1970    0.8660    0.0000 C   0  0
   45.4820    0.4540    0.0000 C   0  0
   44.7680    0.8660    0.0000 C   0  0
   44.0540    0.4540    0.0000 C   0  0
   43.3390    0.8660    0.0000 C   0  0
   42.6250    0.4540    0.0000 C   0  0
   41.9100    0.8660    0.0000 C   0  0
   41.1960    0.4540    0.0000 C   0  0
   40.4810    0.8660    0.0000 C   0  0
   39.7670    0.4540    0.0000 C   0  0
   39.7670   -0.3710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:0/18:3(9Z,12Z,15Z)/0:0)
LMGL02010032

> <Source_Id>
HMDB07105
LMGL02010032

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13790

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   36.7980   -9.1040    0.0000 C   0  0
   36.7980   -9.9280    0.0000 C   0  0  1  0  0  0
   36.0840  -10.3410    0.0000 C   0  0
   37.5130   -8.6910    0.0000 O   0  0
   35.3690   -9.9280    0.0000 O   0  0
   37.5130  -10.3410    0.0000 O   0  0
   23.9380   -9.9280    0.0000 C   0  0
   24.6520  -10.3410    0.0000 C   0  0
   25.3670   -9.9280    0.0000 C   0  0
   26.0810  -10.3410    0.0000 C   0  0
   26.7960   -9.9280    0.0000 C   0  0
   27.5100  -10.3410    0.0000 C   0  0
   28.2250   -9.9280    0.0000 C   0  0
   28.9390  -10.3410    0.0000 C   0  0
   29.6540   -9.9280    0.0000 C   0  0
   30.3680  -10.3410    0.0000 C   0  0
   31.0830   -9.9280    0.0000 C   0  0
   31.7970  -10.3410    0.0000 C   0  0
   32.5110   -9.9280    0.0000 C   0  0
   33.2260  -10.3410    0.0000 C   0  0
   33.9400   -9.9280    0.0000 C   0  0
   34.6550  -10.3410    0.0000 C   0  0
   34.6550  -11.1660    0.0000 O   0  0
   38.9420   -7.8660    0.0000 C   0  0
   39.6560   -7.4540    0.0000 C   0  0
   39.6560   -6.6280    0.0000 C   0  0
   40.3710   -6.2160    0.0000 C   0  0
   41.0850   -6.6280    0.0000 C   0  0
   41.8000   -6.2160    0.0000 C   0  0
   42.5140   -6.6280    0.0000 C   0  0
   42.5140   -7.4540    0.0000 C   0  0
   43.2290   -7.8660    0.0000 C   0  0
   43.2290   -8.6910    0.0000 C   0  0
   42.5140   -9.1040    0.0000 C   0  0
   42.5140   -9.9280    0.0000 C   0  0
   41.8000  -10.3410    0.0000 C   0  0
   41.0850   -9.9280    0.0000 C   0  0
   40.3710  -10.3410    0.0000 C   0  0
   39.6560   -9.9280    0.0000 C   0  0
   38.9420  -10.3410    0.0000 C   0  0
   38.2270   -9.9280    0.0000 C   0  0
   38.2270   -9.1040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07106

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13791

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   37.8030  -10.7830    0.0000 C   0  0
   37.8030  -11.6080    0.0000 C   0  0  1  0  0  0
   37.0890  -12.0200    0.0000 C   0  0
   38.5180  -10.3700    0.0000 O   0  0
   36.3740  -11.6080    0.0000 O   0  0
   38.5180  -12.0200    0.0000 O   0  0
   24.9430  -11.6080    0.0000 C   0  0
   25.6570  -12.0200    0.0000 C   0  0
   26.3720  -11.6080    0.0000 C   0  0
   27.0860  -12.0200    0.0000 C   0  0
   27.8000  -11.6080    0.0000 C   0  0
   28.5150  -12.0200    0.0000 C   0  0
   29.2300  -11.6080    0.0000 C   0  0
   29.9440  -12.0200    0.0000 C   0  0
   30.6580  -11.6080    0.0000 C   0  0
   31.3730  -12.0200    0.0000 C   0  0
   32.0870  -11.6080    0.0000 C   0  0
   32.8020  -12.0200    0.0000 C   0  0
   33.5160  -11.6080    0.0000 C   0  0
   34.2310  -12.0200    0.0000 C   0  0
   34.9450  -11.6080    0.0000 C   0  0
   35.6600  -12.0200    0.0000 C   0  0
   35.6600  -12.8450    0.0000 O   0  0
   52.8070  -12.0200    0.0000 C   0  0
   52.0930  -11.6080    0.0000 C   0  0
   51.3780  -12.0200    0.0000 C   0  0
   50.6640  -11.6080    0.0000 C   0  0
   49.9490  -12.0200    0.0000 C   0  0
   49.2350  -11.6080    0.0000 C   0  0
   48.5200  -12.0200    0.0000 C   0  0
   47.8060  -11.6080    0.0000 C   0  0
   47.0910  -12.0200    0.0000 C   0  0
   46.3770  -11.6080    0.0000 C   0  0
   45.6620  -12.0200    0.0000 C   0  0
   44.9480  -11.6080    0.0000 C   0  0
   44.2330  -12.0200    0.0000 C   0  0
   43.5190  -11.6080    0.0000 C   0  0
   42.8040  -12.0200    0.0000 C   0  0
   42.0900  -11.6080    0.0000 C   0  0
   41.3760  -12.0200    0.0000 C   0  0
   40.6610  -11.6080    0.0000 C   0  0
   39.9470  -12.0200    0.0000 C   0  0
   39.2320  -11.6080    0.0000 C   0  0
   39.2320  -10.7830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:0/0:0)
LMGL02010042

> <Source_Id>
HMDB07107
LMGL02010042

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13792

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   38.3530   -0.1210    0.0000 C   0  0
   38.3530    0.7040    0.0000 C   0  0  1  0  0  0
   37.6380    1.1170    0.0000 C   0  0
   39.0670   -0.5330    0.0000 O   0  0
   36.9240    0.7040    0.0000 O   0  0
   39.0670    1.1170    0.0000 O   0  0
   25.4920    0.7040    0.0000 C   0  0
   26.2070    1.1170    0.0000 C   0  0
   26.9210    0.7040    0.0000 C   0  0
   27.6360    1.1170    0.0000 C   0  0
   28.3500    0.7040    0.0000 C   0  0
   29.0640    1.1170    0.0000 C   0  0
   29.7790    0.7040    0.0000 C   0  0
   30.4930    1.1170    0.0000 C   0  0
   31.2080    0.7040    0.0000 C   0  0
   31.9220    1.1170    0.0000 C   0  0
   32.6370    0.7040    0.0000 C   0  0
   33.3510    1.1170    0.0000 C   0  0
   34.0660    0.7040    0.0000 C   0  0
   34.7800    1.1170    0.0000 C   0  0
   35.4950    0.7040    0.0000 C   0  0
   36.2090    1.1170    0.0000 C   0  0
   36.2090    1.9420    0.0000 O   0  0
   44.7830    6.0670    0.0000 C   0  0
   45.4970    5.6540    0.0000 C   0  0
   45.4970    4.8290    0.0000 C   0  0
   46.2120    4.4170    0.0000 C   0  0
   46.2120    3.5920    0.0000 C   0  0
   46.9260    3.1790    0.0000 C   0  0
   46.9260    2.3540    0.0000 C   0  0
   47.6410    1.9420    0.0000 C   0  0
   47.6410    1.1170    0.0000 C   0  0
   46.9260    0.7040    0.0000 C   0  0
   46.2120    1.1170    0.0000 C   0  0
   45.4970    0.7040    0.0000 C   0  0
   44.7830    1.1170    0.0000 C   0  0
   44.0680    0.7040    0.0000 C   0  0
   43.3540    1.1170    0.0000 C   0  0
   42.6390    0.7040    0.0000 C   0  0
   41.9250    1.1170    0.0000 C   0  0
   41.2100    0.7040    0.0000 C   0  0
   40.4960    1.1170    0.0000 C   0  0
   39.7820    0.7040    0.0000 C   0  0
   39.7820   -0.1210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:1(11Z)/0:0)
LMGL02010048

> <Source_Id>
HMDB07108
LMGL02010048

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13793

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   38.5450   -0.2000    0.0000 C   0  0
   38.5450    0.6250    0.0000 C   0  0  1  0  0  0
   37.8310    1.0370    0.0000 C   0  0
   39.2600   -0.6130    0.0000 O   0  0
   37.1160    0.6250    0.0000 O   0  0
   39.2600    1.0370    0.0000 O   0  0
   25.6850    0.6250    0.0000 C   0  0
   26.3990    1.0370    0.0000 C   0  0
   27.1140    0.6250    0.0000 C   0  0
   27.8280    1.0370    0.0000 C   0  0
   28.5420    0.6250    0.0000 C   0  0
   29.2570    1.0370    0.0000 C   0  0
   29.9720    0.6250    0.0000 C   0  0
   30.6860    1.0370    0.0000 C   0  0
   31.4000    0.6250    0.0000 C   0  0
   32.1150    1.0370    0.0000 C   0  0
   32.8290    0.6250    0.0000 C   0  0
   33.5440    1.0370    0.0000 C   0  0
   34.2580    0.6250    0.0000 C   0  0
   34.9730    1.0370    0.0000 C   0  0
   35.6870    0.6250    0.0000 C   0  0
   36.4020    1.0370    0.0000 C   0  0
   36.4020    1.8620    0.0000 O   0  0
   44.9750    3.5120    0.0000 C   0  0
   45.6900    3.1000    0.0000 C   0  0
   46.4040    3.5120    0.0000 C   0  0
   47.1190    3.1000    0.0000 C   0  0
   47.8330    3.5120    0.0000 C   0  0
   48.5480    3.1000    0.0000 C   0  0
   48.5480    2.2750    0.0000 C   0  0
   47.8330    1.8620    0.0000 C   0  0
   47.8330    1.0370    0.0000 C   0  0
   47.1190    0.6250    0.0000 C   0  0
   46.4040    1.0370    0.0000 C   0  0
   45.6900    0.6250    0.0000 C   0  0
   44.9750    1.0370    0.0000 C   0  0
   44.2610    0.6250    0.0000 C   0  0
   43.5460    1.0370    0.0000 C   0  0
   42.8320    0.6250    0.0000 C   0  0
   42.1180    1.0370    0.0000 C   0  0
   41.4030    0.6250    0.0000 C   0  0
   40.6880    1.0370    0.0000 C   0  0
   39.9740    0.6250    0.0000 C   0  0
   39.9740   -0.2000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:2(11Z,14Z)/0:0)
LMGL02010055

> <Source_Id>
HMDB07109
LMGL02010055

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13794

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   36.8130   -0.1300    0.0000 C   0  0
   36.8130    0.6950    0.0000 C   0  0  1  0  0  0
   36.0980    1.1070    0.0000 C   0  0
   37.5270   -0.5430    0.0000 O   0  0
   35.3840    0.6950    0.0000 O   0  0
   37.5270    1.1070    0.0000 O   0  0
   23.9520    0.6950    0.0000 C   0  0
   24.6670    1.1070    0.0000 C   0  0
   25.3810    0.6950    0.0000 C   0  0
   26.0960    1.1070    0.0000 C   0  0
   26.8100    0.6950    0.0000 C   0  0
   27.5240    1.1070    0.0000 C   0  0
   28.2390    0.6950    0.0000 C   0  0
   28.9530    1.1070    0.0000 C   0  0
   29.6680    0.6950    0.0000 C   0  0
   30.3820    1.1070    0.0000 C   0  0
   31.0970    0.6950    0.0000 C   0  0
   31.8110    1.1070    0.0000 C   0  0
   32.5260    0.6950    0.0000 C   0  0
   33.2400    1.1070    0.0000 C   0  0
   33.9550    0.6950    0.0000 C   0  0
   34.6690    1.1070    0.0000 C   0  0
   34.6690    1.9320    0.0000 O   0  0
   37.5270    8.5320    0.0000 C   0  0
   38.2420    8.1200    0.0000 C   0  0
   38.2420    7.2950    0.0000 C   0  0
   38.9560    6.8820    0.0000 C   0  0
   38.9560    6.0570    0.0000 C   0  0
   39.6700    5.6450    0.0000 C   0  0
   39.6700    4.8200    0.0000 C   0  0
   40.3850    4.4070    0.0000 C   0  0
   41.0990    4.8200    0.0000 C   0  0
   41.8140    4.4070    0.0000 C   0  0
   41.8140    3.5820    0.0000 C   0  0
   42.5280    3.1700    0.0000 C   0  0
   42.5280    2.3450    0.0000 C   0  0
   41.8140    1.9320    0.0000 C   0  0
   41.8140    1.1070    0.0000 C   0  0
   41.0990    0.6950    0.0000 C   0  0
   40.3850    1.1070    0.0000 C   0  0
   39.6700    0.6950    0.0000 C   0  0
   38.9560    1.1070    0.0000 C   0  0
   38.2420    0.6950    0.0000 C   0  0
   38.2420   -0.1300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07110

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
13795

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   37.0060   -9.6460    0.0000 C   0  0
   37.0060  -10.4710    0.0000 C   0  0  1  0  0  0
   36.2910  -10.8840    0.0000 C   0  0
   37.7200   -9.2340    0.0000 O   0  0
   35.5770  -10.4710    0.0000 O   0  0
   37.7200  -10.8840    0.0000 O   0  0
   24.1450  -10.4710    0.0000 C   0  0
   24.8600  -10.8840    0.0000 C   0  0
   25.5740  -10.4710    0.0000 C   0  0
   26.2890  -10.8840    0.0000 C   0  0
   27.0030  -10.4710    0.0000 C   0  0
   27.7180  -10.8840    0.0000 C   0  0
   28.4320  -10.4710    0.0000 C   0  0
   29.1460  -10.8840    0.0000 C   0  0
   29.8610  -10.4710    0.0000 C   0  0
   30.5750  -10.8840    0.0000 C   0  0
   31.2900  -10.4710    0.0000 C   0  0
   32.0040  -10.8840    0.0000 C   0  0
   32.7190  -10.4710    0.0000 C   0  0
   33.4330  -10.8840    0.0000 C   0  0
   34.1480  -10.4710    0.0000 C   0  0
   34.8620  -10.8840    0.0000 C   0  0
   34.8620  -11.7090    0.0000 O   0  0
   41.2920   -9.6460    0.0000 C   0  0
   42.0070   -9.2340    0.0000 C   0  0
   42.0070   -8.4090    0.0000 C   0  0
   42.7210   -7.9960    0.0000 C   0  0
   42.7210   -7.1710    0.0000 C   0  0
   43.4360   -6.7590    0.0000 C   0  0
   44.1500   -7.1710    0.0000 C   0  0
   44.1500   -7.9960    0.0000 C   0  0
   44.8650   -8.4090    0.0000 C   0  0
   44.8650   -9.2340    0.0000 C   0  0
   44.1500   -9.6460    0.0000 C   0  0
   44.1500  -10.4710    0.0000 C   0  0
   43.4360  -10.8840    0.0000 C   0  0
   42.7210  -10.4710    0.0000 C   0  0
   42.0070  -10.8840    0.0000 C   0  0
   41.2920  -10.4710    0.0000 C   0  0
   40.5780  -10.8840    0.0000 C   0  0
   39.8640  -10.4710    0.0000 C   0  0
   39.1490  -10.8840    0.0000 C   0  0
   38.4350  -10.4710    0.0000 C   0  0
   38.4350   -9.6460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:3(8Z,11Z,14Z)/0:0)
LMGL02010062

> <Source_Id>
HMDB07111
LMGL02010062

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13796

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   37.2250   -0.5270    0.0000 C   0  0
   37.2250    0.2980    0.0000 C   0  0  1  0  0  0
   36.5110    0.7100    0.0000 C   0  0
   37.9400   -0.9400    0.0000 O   0  0
   35.7960    0.2980    0.0000 O   0  0
   37.9400    0.7100    0.0000 O   0  0
   24.3650    0.2980    0.0000 C   0  0
   25.0790    0.7100    0.0000 C   0  0
   25.7940    0.2980    0.0000 C   0  0
   26.5080    0.7100    0.0000 C   0  0
   27.2220    0.2980    0.0000 C   0  0
   27.9370    0.7100    0.0000 C   0  0
   28.6520    0.2980    0.0000 C   0  0
   29.3660    0.7100    0.0000 C   0  0
   30.0800    0.2980    0.0000 C   0  0
   30.7950    0.7100    0.0000 C   0  0
   31.5090    0.2980    0.0000 C   0  0
   32.2240    0.7100    0.0000 C   0  0
   32.9380    0.2980    0.0000 C   0  0
   33.6530    0.7100    0.0000 C   0  0
   34.3670    0.2980    0.0000 C   0  0
   35.0820    0.7100    0.0000 C   0  0
   35.0820    1.5360    0.0000 O   0  0
   41.5120    1.9480    0.0000 C   0  0
   40.7980    1.5360    0.0000 C   0  0
   40.0830    1.9480    0.0000 C   0  0
   40.0830    2.7730    0.0000 C   0  0
   39.3680    3.1860    0.0000 C   0  0
   39.3680    4.0110    0.0000 C   0  0
   40.0830    4.4230    0.0000 C   0  0
   40.7980    4.0110    0.0000 C   0  0
   41.5120    4.4230    0.0000 C   0  0
   42.2260    4.0110    0.0000 C   0  0
   42.2260    3.1860    0.0000 C   0  0
   42.9410    2.7730    0.0000 C   0  0
   42.9410    1.9480    0.0000 C   0  0
   42.2260    1.5360    0.0000 C   0  0
   42.2260    0.7100    0.0000 C   0  0
   41.5120    0.2980    0.0000 C   0  0
   40.7980    0.7100    0.0000 C   0  0
   40.0830    0.2980    0.0000 C   0  0
   39.3680    0.7100    0.0000 C   0  0
   38.6540    0.2980    0.0000 C   0  0
   38.6540   -0.5270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010070

> <Source_Id>
HMDB07112
LMGL02010070

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13797

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   37.0060   -9.5100    0.0000 C   0  0
   37.0060  -10.3350    0.0000 C   0  0  1  0  0  0
   36.2910  -10.7480    0.0000 C   0  0
   37.7200   -9.0980    0.0000 O   0  0
   35.5770  -10.3350    0.0000 O   0  0
   37.7200  -10.7480    0.0000 O   0  0
   24.1450  -10.3350    0.0000 C   0  0
   24.8600  -10.7480    0.0000 C   0  0
   25.5740  -10.3350    0.0000 C   0  0
   26.2890  -10.7480    0.0000 C   0  0
   27.0030  -10.3350    0.0000 C   0  0
   27.7180  -10.7480    0.0000 C   0  0
   28.4320  -10.3350    0.0000 C   0  0
   29.1460  -10.7480    0.0000 C   0  0
   29.8610  -10.3350    0.0000 C   0  0
   30.5750  -10.7480    0.0000 C   0  0
   31.2900  -10.3350    0.0000 C   0  0
   32.0040  -10.7480    0.0000 C   0  0
   32.7190  -10.3350    0.0000 C   0  0
   33.4330  -10.7480    0.0000 C   0  0
   34.1480  -10.3350    0.0000 C   0  0
   34.8620  -10.7480    0.0000 C   0  0
   34.8620  -11.5730    0.0000 O   0  0
   40.5780   -8.2730    0.0000 C   0  0
   41.2920   -7.8600    0.0000 C   0  0
   41.2920   -7.0350    0.0000 C   0  0
   42.0070   -6.6230    0.0000 C   0  0
   42.7210   -7.0350    0.0000 C   0  0
   43.4360   -6.6230    0.0000 C   0  0
   44.1500   -7.0350    0.0000 C   0  0
   44.1500   -7.8600    0.0000 C   0  0
   44.8650   -8.2730    0.0000 C   0  0
   44.8650   -9.0980    0.0000 C   0  0
   44.1500   -9.5100    0.0000 C   0  0
   44.1500  -10.3350    0.0000 C   0  0
   43.4360  -10.7480    0.0000 C   0  0
   42.7210  -10.3350    0.0000 C   0  0
   42.0070  -10.7480    0.0000 C   0  0
   41.2920  -10.3350    0.0000 C   0  0
   40.5780  -10.7480    0.0000 C   0  0
   39.8640  -10.3350    0.0000 C   0  0
   39.1490  -10.7480    0.0000 C   0  0
   38.4350  -10.3350    0.0000 C   0  0
   38.4350   -9.5100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07113

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13798

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   37.1150   -0.6000    0.0000 C   0  0
   37.1150    0.2250    0.0000 C   0  0  1  0  0  0
   36.4010    0.6380    0.0000 C   0  0
   37.8300   -1.0120    0.0000 O   0  0
   35.6860    0.2250    0.0000 O   0  0
   37.8300    0.6380    0.0000 O   0  0
   24.2550    0.2250    0.0000 C   0  0
   24.9690    0.6380    0.0000 C   0  0
   25.6840    0.2250    0.0000 C   0  0
   26.3980    0.6380    0.0000 C   0  0
   27.1120    0.2250    0.0000 C   0  0
   27.8270    0.6380    0.0000 C   0  0
   28.5420    0.2250    0.0000 C   0  0
   29.2560    0.6380    0.0000 C   0  0
   29.9700    0.2250    0.0000 C   0  0
   30.6850    0.6380    0.0000 C   0  0
   31.3990    0.2250    0.0000 C   0  0
   32.1140    0.6380    0.0000 C   0  0
   32.8280    0.2250    0.0000 C   0  0
   33.5430    0.6380    0.0000 C   0  0
   34.2570    0.2250    0.0000 C   0  0
   34.9720    0.6380    0.0000 C   0  0
   34.9720    1.4630    0.0000 O   0  0
   39.9730    1.8750    0.0000 C   0  0
   39.2580    1.4630    0.0000 C   0  0
   38.5440    1.8750    0.0000 C   0  0
   38.5440    2.7000    0.0000 C   0  0
   39.2580    3.1130    0.0000 C   0  0
   39.2580    3.9380    0.0000 C   0  0
   39.9730    4.3500    0.0000 C   0  0
   40.6880    3.9380    0.0000 C   0  0
   41.4020    4.3500    0.0000 C   0  0
   42.1160    3.9380    0.0000 C   0  0
   42.1160    3.1130    0.0000 C   0  0
   42.8310    2.7000    0.0000 C   0  0
   42.8310    1.8750    0.0000 C   0  0
   42.1160    1.4630    0.0000 C   0  0
   42.1160    0.6380    0.0000 C   0  0
   41.4020    0.2250    0.0000 C   0  0
   40.6880    0.6380    0.0000 C   0  0
   39.9730    0.2250    0.0000 C   0  0
   39.2580    0.6380    0.0000 C   0  0
   38.5440    0.2250    0.0000 C   0  0
   38.5440   -0.6000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010078

> <Source_Id>
HMDB07114
LMGL02010078

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13799

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   37.9510  -11.1310    0.0000 C   0  0
   37.9510  -11.9560    0.0000 C   0  0  1  0  0  0
   37.2360  -12.3680    0.0000 C   0  0
   38.6650  -10.7180    0.0000 O   0  0
   36.5220  -11.9560    0.0000 O   0  0
   38.6650  -12.3680    0.0000 O   0  0
   25.0900  -11.9560    0.0000 C   0  0
   25.8050  -12.3680    0.0000 C   0  0
   26.5190  -11.9560    0.0000 C   0  0
   27.2340  -12.3680    0.0000 C   0  0
   27.9480  -11.9560    0.0000 C   0  0
   28.6630  -12.3680    0.0000 C   0  0
   29.3770  -11.9560    0.0000 C   0  0
   30.0920  -12.3680    0.0000 C   0  0
   30.8060  -11.9560    0.0000 C   0  0
   31.5200  -12.3680    0.0000 C   0  0
   32.2350  -11.9560    0.0000 C   0  0
   32.9490  -12.3680    0.0000 C   0  0
   33.6640  -11.9560    0.0000 C   0  0
   34.3780  -12.3680    0.0000 C   0  0
   35.0930  -11.9560    0.0000 C   0  0
   35.8070  -12.3680    0.0000 C   0  0
   35.8070  -13.1930    0.0000 O   0  0
   54.3840  -12.3680    0.0000 C   0  0
   53.6690  -11.9560    0.0000 C   0  0
   52.9550  -12.3680    0.0000 C   0  0
   52.2400  -11.9560    0.0000 C   0  0
   51.5260  -12.3680    0.0000 C   0  0
   50.8110  -11.9560    0.0000 C   0  0
   50.0970  -12.3680    0.0000 C   0  0
   49.3820  -11.9560    0.0000 C   0  0
   48.6680  -12.3680    0.0000 C   0  0
   47.9530  -11.9560    0.0000 C   0  0
   47.2390  -12.3680    0.0000 C   0  0
   46.5240  -11.9560    0.0000 C   0  0
   45.8100  -12.3680    0.0000 C   0  0
   45.0950  -11.9560    0.0000 C   0  0
   44.3810  -12.3680    0.0000 C   0  0
   43.6660  -11.9560    0.0000 C   0  0
   42.9520  -12.3680    0.0000 C   0  0
   42.2380  -11.9560    0.0000 C   0  0
   41.5230  -12.3680    0.0000 C   0  0
   40.8090  -11.9560    0.0000 C   0  0
   40.0940  -12.3680    0.0000 C   0  0
   39.3800  -11.9560    0.0000 C   0  0
   39.3800  -11.1310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:0/0:0)
LMGL02010096

> <Source_Id>
HMDB07115
LMGL02010096

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13800

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   38.5420    0.1750    0.0000 C   0  0
   38.5420    1.0000    0.0000 C   0  0  1  0  0  0
   37.8280    1.4130    0.0000 C   0  0
   39.2570   -0.2370    0.0000 O   0  0
   37.1130    1.0000    0.0000 O   0  0
   39.2570    1.4130    0.0000 O   0  0
   25.6820    1.0000    0.0000 C   0  0
   26.3960    1.4130    0.0000 C   0  0
   27.1110    1.0000    0.0000 C   0  0
   27.8250    1.4130    0.0000 C   0  0
   28.5400    1.0000    0.0000 C   0  0
   29.2540    1.4130    0.0000 C   0  0
   29.9690    1.0000    0.0000 C   0  0
   30.6830    1.4130    0.0000 C   0  0
   31.3980    1.0000    0.0000 C   0  0
   32.1120    1.4130    0.0000 C   0  0
   32.8260    1.0000    0.0000 C   0  0
   33.5410    1.4130    0.0000 C   0  0
   34.2560    1.0000    0.0000 C   0  0
   34.9700    1.4130    0.0000 C   0  0
   35.6840    1.0000    0.0000 C   0  0
   36.3990    1.4130    0.0000 C   0  0
   36.3990    2.2380    0.0000 O   0  0
   46.4020    6.3630    0.0000 C   0  0
   47.1160    5.9500    0.0000 C   0  0
   47.1160    5.1250    0.0000 C   0  0
   47.8300    4.7130    0.0000 C   0  0
   47.8300    3.8880    0.0000 C   0  0
   48.5450    3.4750    0.0000 C   0  0
   48.5450    2.6500    0.0000 C   0  0
   49.2590    2.2380    0.0000 C   0  0
   49.2590    1.4130    0.0000 C   0  0
   48.5450    1.0000    0.0000 C   0  0
   47.8300    1.4130    0.0000 C   0  0
   47.1160    1.0000    0.0000 C   0  0
   46.4020    1.4130    0.0000 C   0  0
   45.6870    1.0000    0.0000 C   0  0
   44.9720    1.4130    0.0000 C   0  0
   44.2580    1.0000    0.0000 C   0  0
   43.5440    1.4130    0.0000 C   0  0
   42.8290    1.0000    0.0000 C   0  0
   42.1150    1.4130    0.0000 C   0  0
   41.4000    1.0000    0.0000 C   0  0
   40.6860    1.4130    0.0000 C   0  0
   39.9710    1.0000    0.0000 C   0  0
   39.9710    0.1750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:1(13Z)/0:0)
LMGL02010106

> <Source_Id>
HMDB07116
LMGL02010106

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13801

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   38.7270    0.0990    0.0000 C   0  0
   38.7270    0.9240    0.0000 C   0  0  1  0  0  0
   38.0120    1.3370    0.0000 C   0  0
   39.4410   -0.3130    0.0000 O   0  0
   37.2980    0.9240    0.0000 O   0  0
   39.4410    1.3370    0.0000 O   0  0
   25.8660    0.9240    0.0000 C   0  0
   26.5810    1.3370    0.0000 C   0  0
   27.2950    0.9240    0.0000 C   0  0
   28.0100    1.3370    0.0000 C   0  0
   28.7240    0.9240    0.0000 C   0  0
   29.4380    1.3370    0.0000 C   0  0
   30.1530    0.9240    0.0000 C   0  0
   30.8670    1.3370    0.0000 C   0  0
   31.5820    0.9240    0.0000 C   0  0
   32.2960    1.3370    0.0000 C   0  0
   33.0110    0.9240    0.0000 C   0  0
   33.7250    1.3370    0.0000 C   0  0
   34.4400    0.9240    0.0000 C   0  0
   35.1540    1.3370    0.0000 C   0  0
   35.8690    0.9240    0.0000 C   0  0
   36.5830    1.3370    0.0000 C   0  0
   36.5830    2.1620    0.0000 O   0  0
   46.5860    3.8120    0.0000 C   0  0
   47.3000    3.3990    0.0000 C   0  0
   48.0150    3.8120    0.0000 C   0  0
   48.7290    3.3990    0.0000 C   0  0
   49.4440    3.8120    0.0000 C   0  0
   50.1580    3.3990    0.0000 C   0  0
   50.1580    2.5740    0.0000 C   0  0
   49.4440    2.1620    0.0000 C   0  0
   49.4440    1.3370    0.0000 C   0  0
   48.7290    0.9240    0.0000 C   0  0
   48.0150    1.3370    0.0000 C   0  0
   47.3000    0.9240    0.0000 C   0  0
   46.5860    1.3370    0.0000 C   0  0
   45.8710    0.9240    0.0000 C   0  0
   45.1570    1.3370    0.0000 C   0  0
   44.4420    0.9240    0.0000 C   0  0
   43.7280    1.3370    0.0000 C   0  0
   43.0130    0.9240    0.0000 C   0  0
   42.2990    1.3370    0.0000 C   0  0
   41.5840    0.9240    0.0000 C   0  0
   40.8700    1.3370    0.0000 C   0  0
   40.1560    0.9240    0.0000 C   0  0
   40.1560    0.0990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:2(13Z,16Z)/0:0)
LMGL02010127

> <Source_Id>
HMDB07117
LMGL02010127

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13802

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   37.4630   -0.2140    0.0000 C   0  0
   37.4630    0.6110    0.0000 C   0  0  1  0  0  0
   36.7480    1.0240    0.0000 C   0  0
   38.1770   -0.6260    0.0000 O   0  0
   36.0340    0.6110    0.0000 O   0  0
   38.1770    1.0240    0.0000 O   0  0
   24.6020    0.6110    0.0000 C   0  0
   25.3170    1.0240    0.0000 C   0  0
   26.0310    0.6110    0.0000 C   0  0
   26.7460    1.0240    0.0000 C   0  0
   27.4600    0.6110    0.0000 C   0  0
   28.1750    1.0240    0.0000 C   0  0
   28.8890    0.6110    0.0000 C   0  0
   29.6040    1.0240    0.0000 C   0  0
   30.3180    0.6110    0.0000 C   0  0
   31.0320    1.0240    0.0000 C   0  0
   31.7470    0.6110    0.0000 C   0  0
   32.4620    1.0240    0.0000 C   0  0
   33.1760    0.6110    0.0000 C   0  0
   33.8900    1.0240    0.0000 C   0  0
   34.6050    0.6110    0.0000 C   0  0
   35.3190    1.0240    0.0000 C   0  0
   35.3190    1.8490    0.0000 O   0  0
   43.1790    2.2610    0.0000 C   0  0
   42.4640    1.8490    0.0000 C   0  0
   41.7500    2.2610    0.0000 C   0  0
   41.7500    3.0860    0.0000 C   0  0
   41.0350    3.4990    0.0000 C   0  0
   41.0350    4.3240    0.0000 C   0  0
   41.7500    4.7360    0.0000 C   0  0
   42.4640    4.3240    0.0000 C   0  0
   43.1790    4.7360    0.0000 C   0  0
   43.8930    4.3240    0.0000 C   0  0
   43.8930    3.4990    0.0000 C   0  0
   44.6080    3.0860    0.0000 C   0  0
   44.6080    2.2610    0.0000 C   0  0
   43.8930    1.8490    0.0000 C   0  0
   43.8930    1.0240    0.0000 C   0  0
   43.1790    0.6110    0.0000 C   0  0
   42.4640    1.0240    0.0000 C   0  0
   41.7500    0.6110    0.0000 C   0  0
   41.0350    1.0240    0.0000 C   0  0
   40.3210    0.6110    0.0000 C   0  0
   39.6060    1.0240    0.0000 C   0  0
   38.8920    0.6110    0.0000 C   0  0
   38.8920   -0.2140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010138

> <Source_Id>
HMDB07118
LMGL02010138

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13803

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   35.7650   -8.4530    0.0000 C   0  0
   35.7650   -9.2780    0.0000 C   0  0  1  0  0  0
   35.0510   -9.6910    0.0000 C   0  0
   36.4800   -8.0410    0.0000 O   0  0
   34.3360   -9.2780    0.0000 O   0  0
   36.4800   -9.6910    0.0000 O   0  0
   22.9050   -9.2780    0.0000 C   0  0
   23.6190   -9.6910    0.0000 C   0  0
   24.3340   -9.2780    0.0000 C   0  0
   25.0480   -9.6910    0.0000 C   0  0
   25.7630   -9.2780    0.0000 C   0  0
   26.4770   -9.6910    0.0000 C   0  0
   27.1920   -9.2780    0.0000 C   0  0
   27.9060   -9.6910    0.0000 C   0  0
   28.6210   -9.2780    0.0000 C   0  0
   29.3350   -9.6910    0.0000 C   0  0
   30.0500   -9.2780    0.0000 C   0  0
   30.7640   -9.6910    0.0000 C   0  0
   31.4780   -9.2780    0.0000 C   0  0
   32.1930   -9.6910    0.0000 C   0  0
   32.9070   -9.2780    0.0000 C   0  0
   33.6220   -9.6910    0.0000 C   0  0
   33.6220  -10.5160    0.0000 O   0  0
   34.3360   -3.5030    0.0000 C   0  0
   34.3360   -4.3280    0.0000 C   0  0
   35.0510   -4.7410    0.0000 C   0  0
   35.0510   -5.5660    0.0000 C   0  0
   35.7650   -5.9780    0.0000 C   0  0
   35.7650   -6.8030    0.0000 C   0  0
   36.4800   -7.2160    0.0000 C   0  0
   37.1940   -6.8030    0.0000 C   0  0
   37.1940   -5.9780    0.0000 C   0  0
   37.9090   -5.5660    0.0000 C   0  0
   38.6230   -5.9780    0.0000 C   0  0
   39.3380   -5.5660    0.0000 C   0  0
   40.0520   -5.9780    0.0000 C   0  0
   40.0520   -6.8030    0.0000 C   0  0
   40.7670   -7.2160    0.0000 C   0  0
   40.7670   -8.0410    0.0000 C   0  0
   40.0520   -8.4530    0.0000 C   0  0
   40.0520   -9.2780    0.0000 C   0  0
   39.3380   -9.6910    0.0000 C   0  0
   38.6230   -9.2780    0.0000 C   0  0
   37.9090   -9.6910    0.0000 C   0  0
   37.1940   -9.2780    0.0000 C   0  0
   37.1940   -8.4530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07119

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13804

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   37.3580   -0.2830    0.0000 C   0  0
   37.3580    0.5420    0.0000 C   0  0  1  0  0  0
   36.6430    0.9540    0.0000 C   0  0
   38.0720   -0.6960    0.0000 O   0  0
   35.9280    0.5420    0.0000 O   0  0
   38.0720    0.9540    0.0000 O   0  0
   24.4970    0.5420    0.0000 C   0  0
   25.2120    0.9540    0.0000 C   0  0
   25.9260    0.5420    0.0000 C   0  0
   26.6400    0.9540    0.0000 C   0  0
   27.3550    0.5420    0.0000 C   0  0
   28.0690    0.9540    0.0000 C   0  0
   28.7840    0.5420    0.0000 C   0  0
   29.4980    0.9540    0.0000 C   0  0
   30.2130    0.5420    0.0000 C   0  0
   30.9270    0.9540    0.0000 C   0  0
   31.6420    0.5420    0.0000 C   0  0
   32.3560    0.9540    0.0000 C   0  0
   33.0710    0.5420    0.0000 C   0  0
   33.7850    0.9540    0.0000 C   0  0
   34.5000    0.5420    0.0000 C   0  0
   35.2140    0.9540    0.0000 C   0  0
   35.2140    1.7790    0.0000 O   0  0
   41.6440    2.1920    0.0000 C   0  0
   40.9300    1.7790    0.0000 C   0  0
   40.2150    2.1920    0.0000 C   0  0
   40.2150    3.0170    0.0000 C   0  0
   40.9300    3.4290    0.0000 C   0  0
   40.9300    4.2540    0.0000 C   0  0
   41.6440    4.6670    0.0000 C   0  0
   42.3590    4.2540    0.0000 C   0  0
   43.0730    4.6670    0.0000 C   0  0
   43.7880    4.2540    0.0000 C   0  0
   43.7880    3.4290    0.0000 C   0  0
   44.5020    3.0170    0.0000 C   0  0
   44.5020    2.1920    0.0000 C   0  0
   43.7880    1.7790    0.0000 C   0  0
   43.7880    0.9540    0.0000 C   0  0
   43.0730    0.5420    0.0000 C   0  0
   42.3590    0.9540    0.0000 C   0  0
   41.6440    0.5420    0.0000 C   0  0
   40.9300    0.9540    0.0000 C   0  0
   40.2150    0.5420    0.0000 C   0  0
   39.5010    0.9540    0.0000 C   0  0
   38.7860    0.5420    0.0000 C   0  0
   38.7860   -0.2830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010150

> <Source_Id>
HMDB07120
LMGL02010150

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13805

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   35.8710   -8.5050    0.0000 C   0  0
   35.8710   -9.3300    0.0000 C   0  0  1  0  0  0
   35.1560   -9.7430    0.0000 C   0  0
   36.5850   -8.0930    0.0000 O   0  0
   34.4420   -9.3300    0.0000 O   0  0
   36.5850   -9.7430    0.0000 O   0  0
   23.0100   -9.3300    0.0000 C   0  0
   23.7250   -9.7430    0.0000 C   0  0
   24.4390   -9.3300    0.0000 C   0  0
   25.1540   -9.7430    0.0000 C   0  0
   25.8680   -9.3300    0.0000 C   0  0
   26.5820   -9.7430    0.0000 C   0  0
   27.2970   -9.3300    0.0000 C   0  0
   28.0120   -9.7430    0.0000 C   0  0
   28.7260   -9.3300    0.0000 C   0  0
   29.4400   -9.7430    0.0000 C   0  0
   30.1550   -9.3300    0.0000 C   0  0
   30.8690   -9.7430    0.0000 C   0  0
   31.5840   -9.3300    0.0000 C   0  0
   32.2980   -9.7430    0.0000 C   0  0
   33.0130   -9.3300    0.0000 C   0  0
   33.7270   -9.7430    0.0000 C   0  0
   33.7270  -10.5680    0.0000 O   0  0
   35.8710   -3.5550    0.0000 C   0  0
   35.8710   -4.3800    0.0000 C   0  0
   36.5850   -4.7930    0.0000 C   0  0
   36.5850   -5.6180    0.0000 C   0  0
   35.8710   -6.0300    0.0000 C   0  0
   35.8710   -6.8550    0.0000 C   0  0
   36.5850   -7.2680    0.0000 C   0  0
   37.3000   -6.8550    0.0000 C   0  0
   37.3000   -6.0300    0.0000 C   0  0
   38.0140   -5.6180    0.0000 C   0  0
   38.7280   -6.0300    0.0000 C   0  0
   39.4430   -5.6180    0.0000 C   0  0
   40.1580   -6.0300    0.0000 C   0  0
   40.1580   -6.8550    0.0000 C   0  0
   40.8720   -7.2680    0.0000 C   0  0
   40.8720   -8.0930    0.0000 C   0  0
   40.1580   -8.5050    0.0000 C   0  0
   40.1580   -9.3300    0.0000 C   0  0
   39.4430   -9.7430    0.0000 C   0  0
   38.7280   -9.3300    0.0000 C   0  0
   38.0140   -9.7430    0.0000 C   0  0
   37.3000   -9.3300    0.0000 C   0  0
   37.3000   -8.5050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010162

> <Source_Id>
HMDB07121
LMGL02010162

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13806

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   38.0780  -11.4800    0.0000 C   0  0
   38.0780  -12.3050    0.0000 C   0  0  1  0  0  0
   37.3640  -12.7170    0.0000 C   0  0
   38.7930  -11.0670    0.0000 O   0  0
   36.6500  -12.3050    0.0000 O   0  0
   38.7930  -12.7170    0.0000 O   0  0
   25.2180  -12.3050    0.0000 C   0  0
   25.9320  -12.7170    0.0000 C   0  0
   26.6470  -12.3050    0.0000 C   0  0
   27.3610  -12.7170    0.0000 C   0  0
   28.0760  -12.3050    0.0000 C   0  0
   28.7900  -12.7170    0.0000 C   0  0
   29.5050  -12.3050    0.0000 C   0  0
   30.2190  -12.7170    0.0000 C   0  0
   30.9340  -12.3050    0.0000 C   0  0
   31.6480  -12.7170    0.0000 C   0  0
   32.3630  -12.3050    0.0000 C   0  0
   33.0770  -12.7170    0.0000 C   0  0
   33.7920  -12.3050    0.0000 C   0  0
   34.5060  -12.7170    0.0000 C   0  0
   35.2210  -12.3050    0.0000 C   0  0
   35.9350  -12.7170    0.0000 C   0  0
   35.9350  -13.5420    0.0000 O   0  0
   55.9400  -12.7170    0.0000 C   0  0
   55.2260  -12.3050    0.0000 C   0  0
   54.5110  -12.7170    0.0000 C   0  0
   53.7970  -12.3050    0.0000 C   0  0
   53.0820  -12.7170    0.0000 C   0  0
   52.3680  -12.3050    0.0000 C   0  0
   51.6530  -12.7170    0.0000 C   0  0
   50.9390  -12.3050    0.0000 C   0  0
   50.2240  -12.7170    0.0000 C   0  0
   49.5100  -12.3050    0.0000 C   0  0
   48.7960  -12.7170    0.0000 C   0  0
   48.0810  -12.3050    0.0000 C   0  0
   47.3670  -12.7170    0.0000 C   0  0
   46.6520  -12.3050    0.0000 C   0  0
   45.9380  -12.7170    0.0000 C   0  0
   45.2230  -12.3050    0.0000 C   0  0
   44.5090  -12.7170    0.0000 C   0  0
   43.7940  -12.3050    0.0000 C   0  0
   43.0800  -12.7170    0.0000 C   0  0
   42.3650  -12.3050    0.0000 C   0  0
   41.6510  -12.7170    0.0000 C   0  0
   40.9360  -12.3050    0.0000 C   0  0
   40.2220  -12.7170    0.0000 C   0  0
   39.5070  -12.3050    0.0000 C   0  0
   39.5070  -11.4800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(16:0/24:0/0:0)

> <Source_Id>
HMDB07122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13807

> <Molecular_Formula>
C43H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   38.7090    0.4760    0.0000 C   0  0
   38.7090    1.3010    0.0000 C   0  0  1  0  0  0
   37.9940    1.7140    0.0000 C   0  0
   39.4230    0.0640    0.0000 O   0  0
   37.2800    1.3010    0.0000 O   0  0
   39.4230    1.7140    0.0000 O   0  0
   25.8480    1.3010    0.0000 C   0  0
   26.5630    1.7140    0.0000 C   0  0
   27.2770    1.3010    0.0000 C   0  0
   27.9920    1.7140    0.0000 C   0  0
   28.7060    1.3010    0.0000 C   0  0
   29.4210    1.7140    0.0000 C   0  0
   30.1350    1.3010    0.0000 C   0  0
   30.8500    1.7140    0.0000 C   0  0
   31.5640    1.3010    0.0000 C   0  0
   32.2780    1.7140    0.0000 C   0  0
   32.9930    1.3010    0.0000 C   0  0
   33.7070    1.7140    0.0000 C   0  0
   34.4220    1.3010    0.0000 C   0  0
   35.1360    1.7140    0.0000 C   0  0
   35.8510    1.3010    0.0000 C   0  0
   36.5650    1.7140    0.0000 C   0  0
   36.5650    2.5390    0.0000 O   0  0
   47.9970    6.6640    0.0000 C   0  0
   48.7110    6.2510    0.0000 C   0  0
   48.7110    5.4260    0.0000 C   0  0
   49.4260    5.0140    0.0000 C   0  0
   49.4260    4.1890    0.0000 C   0  0
   50.1400    3.7760    0.0000 C   0  0
   50.1400    2.9510    0.0000 C   0  0
   50.8550    2.5390    0.0000 C   0  0
   50.8550    1.7140    0.0000 C   0  0
   50.1400    1.3010    0.0000 C   0  0
   49.4260    1.7140    0.0000 C   0  0
   48.7110    1.3010    0.0000 C   0  0
   47.9970    1.7140    0.0000 C   0  0
   47.2820    1.3010    0.0000 C   0  0
   46.5680    1.7140    0.0000 C   0  0
   45.8530    1.3010    0.0000 C   0  0
   45.1390    1.7140    0.0000 C   0  0
   44.4240    1.3010    0.0000 C   0  0
   43.7100    1.7140    0.0000 C   0  0
   42.9960    1.3010    0.0000 C   0  0
   42.2810    1.7140    0.0000 C   0  0
   41.5670    1.3010    0.0000 C   0  0
   40.8520    1.7140    0.0000 C   0  0
   40.1380    1.3010    0.0000 C   0  0
   40.1380    0.4760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(16:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07123

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13808

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   25.8180   -6.4120    0.0000 C   0  0
   25.8180   -7.2370    0.0000 C   0  0  1  0  0  0
   25.1040   -7.6500    0.0000 C   0  0
   26.5330   -6.0000    0.0000 O   0  0
   24.3900   -7.2370    0.0000 O   0  0
   26.5330   -7.6500    0.0000 O   0  0
   22.2460   -8.4750    0.0000 C   0  0
   21.5320   -8.8870    0.0000 C   0  0
   20.8170   -8.4750    0.0000 C   0  0
   20.1030   -8.8870    0.0000 C   0  0
   19.3880   -8.4750    0.0000 C   0  0
   18.6740   -8.8870    0.0000 C   0  0
   17.9590   -8.4750    0.0000 C   0  0
   17.9590   -7.6500    0.0000 C   0  0
   18.6740   -7.2370    0.0000 C   0  0
   19.3880   -7.6500    0.0000 C   0  0
   20.1030   -7.2370    0.0000 C   0  0
   20.8170   -7.6500    0.0000 C   0  0
   21.5320   -7.2370    0.0000 C   0  0
   22.2460   -7.6500    0.0000 C   0  0
   22.9610   -7.2370    0.0000 C   0  0
   23.6750   -7.6500    0.0000 C   0  0
   23.6750   -8.4750    0.0000 O   0  0
   36.5360   -7.6500    0.0000 C   0  0
   35.8210   -7.2370    0.0000 C   0  0
   35.1070   -7.6500    0.0000 C   0  0
   34.3920   -7.2370    0.0000 C   0  0
   33.6780   -7.6500    0.0000 C   0  0
   32.9630   -7.2370    0.0000 C   0  0
   32.2490   -7.6500    0.0000 C   0  0
   31.5340   -7.2370    0.0000 C   0  0
   30.8200   -7.6500    0.0000 C   0  0
   30.1050   -7.2370    0.0000 C   0  0
   29.3910   -7.6500    0.0000 C   0  0
   28.6760   -7.2370    0.0000 C   0  0
   27.9620   -7.6500    0.0000 C   0  0
   27.2470   -7.2370    0.0000 C   0  0
   27.2470   -6.4120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/14:0/0:0)

> <Source_Id>
HMDB07124

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13809

> <Molecular_Formula>
C33H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.459725

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   31.3670   -3.7420    0.0000 C   0  0
   31.3670   -2.9170    0.0000 C   0  0  1  0  0  0
   30.6530   -2.5040    0.0000 C   0  0
   32.0820   -4.1540    0.0000 O   0  0
   29.9380   -2.9170    0.0000 O   0  0
   32.0820   -2.5040    0.0000 O   0  0
   24.9370   -6.6290    0.0000 C   0  0
   24.2220   -6.2170    0.0000 C   0  0
   24.2220   -5.3920    0.0000 C   0  0
   23.5080   -4.9790    0.0000 C   0  0
   23.5080   -4.1540    0.0000 C   0  0
   22.7940   -3.7420    0.0000 C   0  0
   22.7940   -2.9170    0.0000 C   0  0
   23.5080   -2.5040    0.0000 C   0  0
   24.2220   -2.9170    0.0000 C   0  0
   24.9370   -2.5040    0.0000 C   0  0
   25.6510   -2.9170    0.0000 C   0  0
   26.3660   -2.5040    0.0000 C   0  0
   27.0800   -2.9170    0.0000 C   0  0
   27.7950   -2.5040    0.0000 C   0  0
   28.5090   -2.9170    0.0000 C   0  0
   29.2240   -2.5040    0.0000 C   0  0
   29.2240   -1.6790    0.0000 O   0  0
   37.7970   -0.0290    0.0000 C   0  0
   38.5120   -0.4420    0.0000 C   0  0
   38.5120   -1.2670    0.0000 C   0  0
   39.2260   -1.6790    0.0000 C   0  0
   39.2260   -2.5040    0.0000 C   0  0
   38.5120   -2.9170    0.0000 C   0  0
   37.7970   -2.5040    0.0000 C   0  0
   37.0830   -2.9170    0.0000 C   0  0
   36.3680   -2.5040    0.0000 C   0  0
   35.6540   -2.9170    0.0000 C   0  0
   34.9400   -2.5040    0.0000 C   0  0
   34.2250   -2.9170    0.0000 C   0  0
   33.5100   -2.5040    0.0000 C   0  0
   32.7960   -2.9170    0.0000 C   0  0
   32.7960   -3.7420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07125

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13810

> <Molecular_Formula>
C33H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.444075

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   24.7970   -1.9880    0.0000 C   0  0
   24.7970   -1.1620    0.0000 C   0  0  1  0  0  0
   24.0820   -0.7500    0.0000 C   0  0
   25.5110   -2.4000    0.0000 O   0  0
   23.3680   -1.1620    0.0000 O   0  0
   25.5110   -0.7500    0.0000 O   0  0
   18.3660   -4.8750    0.0000 C   0  0
   17.6520   -4.4620    0.0000 C   0  0
   17.6520   -3.6380    0.0000 C   0  0
   16.9380   -3.2250    0.0000 C   0  0
   16.9380   -2.4000    0.0000 C   0  0
   16.2230   -1.9880    0.0000 C   0  0
   16.2230   -1.1620    0.0000 C   0  0
   16.9380   -0.7500    0.0000 C   0  0
   17.6520   -1.1620    0.0000 C   0  0
   18.3660   -0.7500    0.0000 C   0  0
   19.0810   -1.1620    0.0000 C   0  0
   19.7950   -0.7500    0.0000 C   0  0
   20.5100   -1.1620    0.0000 C   0  0
   21.2240   -0.7500    0.0000 C   0  0
   21.9390   -1.1620    0.0000 C   0  0
   22.6530   -0.7500    0.0000 C   0  0
   22.6530    0.0750    0.0000 O   0  0
   36.2280   -1.1620    0.0000 C   0  0
   35.5140   -0.7500    0.0000 C   0  0
   34.7990   -1.1620    0.0000 C   0  0
   34.0850   -0.7500    0.0000 C   0  0
   33.3700   -1.1620    0.0000 C   0  0
   32.6560   -0.7500    0.0000 C   0  0
   31.9410   -1.1620    0.0000 C   0  0
   31.2270   -0.7500    0.0000 C   0  0
   30.5120   -1.1620    0.0000 C   0  0
   29.7980   -0.7500    0.0000 C   0  0
   29.0840   -1.1620    0.0000 C   0  0
   28.3690   -0.7500    0.0000 C   0  0
   27.6540   -1.1620    0.0000 C   0  0
   26.9400   -0.7500    0.0000 C   0  0
   26.2260   -1.1620    0.0000 C   0  0
   26.2260   -1.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 38  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/15:0/0:0)

> <Source_Id>
HMDB07126

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13811

> <Molecular_Formula>
C34H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.475375

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   26.0120   -6.7270    0.0000 C   0  0
   26.0120   -7.5520    0.0000 C   0  0  1  0  0  0
   25.2980   -7.9640    0.0000 C   0  0
   26.7270   -6.3140    0.0000 O   0  0
   24.5830   -7.5520    0.0000 O   0  0
   26.7270   -7.9640    0.0000 O   0  0
   22.4400   -8.7900    0.0000 C   0  0
   21.7250   -9.2020    0.0000 C   0  0
   21.0110   -8.7900    0.0000 C   0  0
   20.2960   -9.2020    0.0000 C   0  0
   19.5820   -8.7900    0.0000 C   0  0
   18.8670   -9.2020    0.0000 C   0  0
   18.1530   -8.7900    0.0000 C   0  0
   18.1530   -7.9640    0.0000 C   0  0
   18.8670   -7.5520    0.0000 C   0  0
   19.5820   -7.9640    0.0000 C   0  0
   20.2960   -7.5520    0.0000 C   0  0
   21.0110   -7.9640    0.0000 C   0  0
   21.7250   -7.5520    0.0000 C   0  0
   22.4400   -7.9640    0.0000 C   0  0
   23.1540   -7.5520    0.0000 C   0  0
   23.8690   -7.9640    0.0000 C   0  0
   23.8690   -8.7900    0.0000 O   0  0
   38.1580   -7.9640    0.0000 C   0  0
   37.4440   -7.5520    0.0000 C   0  0
   36.7290   -7.9640    0.0000 C   0  0
   36.0150   -7.5520    0.0000 C   0  0
   35.3000   -7.9640    0.0000 C   0  0
   34.5860   -7.5520    0.0000 C   0  0
   33.8710   -7.9640    0.0000 C   0  0
   33.1570   -7.5520    0.0000 C   0  0
   32.4420   -7.9640    0.0000 C   0  0
   31.7280   -7.5520    0.0000 C   0  0
   31.0130   -7.9640    0.0000 C   0  0
   30.2990   -7.5520    0.0000 C   0  0
   29.5840   -7.9640    0.0000 C   0  0
   28.8700   -7.5520    0.0000 C   0  0
   28.1560   -7.9640    0.0000 C   0  0
   27.4410   -7.5520    0.0000 C   0  0
   27.4410   -6.7270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/16:0/0:0)

> <Source_Id>
HMDB07127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13812

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   31.2440   -3.4440    0.0000 C   0  0
   31.2440   -2.6190    0.0000 C   0  0  1  0  0  0
   30.5300   -2.2070    0.0000 C   0  0
   31.9590   -3.8570    0.0000 O   0  0
   29.8150   -2.6190    0.0000 O   0  0
   31.9590   -2.2070    0.0000 O   0  0
   24.8140   -6.3320    0.0000 C   0  0
   24.1000   -5.9190    0.0000 C   0  0
   24.1000   -5.0940    0.0000 C   0  0
   23.3850   -4.6820    0.0000 C   0  0
   23.3850   -3.8570    0.0000 C   0  0
   22.6700   -3.4440    0.0000 C   0  0
   22.6700   -2.6190    0.0000 C   0  0
   23.3850   -2.2070    0.0000 C   0  0
   24.1000   -2.6190    0.0000 C   0  0
   24.8140   -2.2070    0.0000 C   0  0
   25.5280   -2.6190    0.0000 C   0  0
   26.2430   -2.2070    0.0000 C   0  0
   26.9570   -2.6190    0.0000 C   0  0
   27.6720   -2.2070    0.0000 C   0  0
   28.3860   -2.6190    0.0000 C   0  0
   29.1010   -2.2070    0.0000 C   0  0
   29.1010   -1.3820    0.0000 O   0  0
   36.9600    1.5060    0.0000 C   0  0
   37.6740    1.0930    0.0000 C   0  0
   37.6740    0.2680    0.0000 C   0  0
   38.3890   -0.1440    0.0000 C   0  0
   38.3890   -0.9690    0.0000 C   0  0
   39.1030   -1.3820    0.0000 C   0  0
   39.1030   -2.2070    0.0000 C   0  0
   38.3890   -2.6190    0.0000 C   0  0
   37.6740   -2.2070    0.0000 C   0  0
   36.9600   -2.6190    0.0000 C   0  0
   36.2460   -2.2070    0.0000 C   0  0
   35.5310   -2.6190    0.0000 C   0  0
   34.8160   -2.2070    0.0000 C   0  0
   34.1020   -2.6190    0.0000 C   0  0
   33.3880   -2.2070    0.0000 C   0  0
   32.6730   -2.6190    0.0000 C   0  0
   32.6730   -3.4440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/16:1(9Z)/0:0)
LMGL02010011

> <Source_Id>
HMDB07128
LMGL02010011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13813

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   26.1790   -7.0460    0.0000 C   0  0
   26.1790   -7.8700    0.0000 C   0  0  1  0  0  0
   25.4640   -8.2830    0.0000 C   0  0
   26.8930   -6.6330    0.0000 O   0  0
   24.7500   -7.8700    0.0000 O   0  0
   26.8930   -8.2830    0.0000 O   0  0
   22.6060   -9.1080    0.0000 C   0  0
   21.8920   -9.5200    0.0000 C   0  0
   21.1770   -9.1080    0.0000 C   0  0
   20.4630   -9.5200    0.0000 C   0  0
   19.7480   -9.1080    0.0000 C   0  0
   19.0340   -9.5200    0.0000 C   0  0
   18.3200   -9.1080    0.0000 C   0  0
   18.3200   -8.2830    0.0000 C   0  0
   19.0340   -7.8700    0.0000 C   0  0
   19.7480   -8.2830    0.0000 C   0  0
   20.4630   -7.8700    0.0000 C   0  0
   21.1770   -8.2830    0.0000 C   0  0
   21.8920   -7.8700    0.0000 C   0  0
   22.6060   -8.2830    0.0000 C   0  0
   23.3210   -7.8700    0.0000 C   0  0
   24.0350   -8.2830    0.0000 C   0  0
   24.0350   -9.1080    0.0000 O   0  0
   39.7540   -8.2830    0.0000 C   0  0
   39.0390   -7.8700    0.0000 C   0  0
   38.3250   -8.2830    0.0000 C   0  0
   37.6100   -7.8700    0.0000 C   0  0
   36.8960   -8.2830    0.0000 C   0  0
   36.1810   -7.8700    0.0000 C   0  0
   35.4670   -8.2830    0.0000 C   0  0
   34.7520   -7.8700    0.0000 C   0  0
   34.0380   -8.2830    0.0000 C   0  0
   33.3240   -7.8700    0.0000 C   0  0
   32.6090   -8.2830    0.0000 C   0  0
   31.8940   -7.8700    0.0000 C   0  0
   31.1800   -8.2830    0.0000 C   0  0
   30.4660   -7.8700    0.0000 C   0  0
   29.7510   -8.2830    0.0000 C   0  0
   29.0370   -7.8700    0.0000 C   0  0
   28.3220   -8.2830    0.0000 C   0  0
   27.6080   -7.8700    0.0000 C   0  0
   27.6080   -7.0460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:0/0:0)
LMGL02010023

> <Source_Id>
HMDB07129
LMGL02010023

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13814

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   31.4400   -3.1580    0.0000 C   0  0
   31.4400   -2.3330    0.0000 C   0  0  1  0  0  0
   30.7260   -1.9200    0.0000 C   0  0
   32.1550   -3.5700    0.0000 O   0  0
   30.0110   -2.3330    0.0000 O   0  0
   32.1550   -1.9200    0.0000 O   0  0
   25.0100   -6.0450    0.0000 C   0  0
   24.2960   -5.6330    0.0000 C   0  0
   24.2960   -4.8080    0.0000 C   0  0
   23.5810   -4.3950    0.0000 C   0  0
   23.5810   -3.5700    0.0000 C   0  0
   22.8670   -3.1580    0.0000 C   0  0
   22.8670   -2.3330    0.0000 C   0  0
   23.5810   -1.9200    0.0000 C   0  0
   24.2960   -2.3330    0.0000 C   0  0
   25.0100   -1.9200    0.0000 C   0  0
   25.7250   -2.3330    0.0000 C   0  0
   26.4390   -1.9200    0.0000 C   0  0
   27.1540   -2.3330    0.0000 C   0  0
   27.8680   -1.9200    0.0000 C   0  0
   28.5820   -2.3330    0.0000 C   0  0
   29.2970   -1.9200    0.0000 C   0  0
   29.2970   -1.0950    0.0000 O   0  0
   38.5850    1.7920    0.0000 C   0  0
   39.3000    1.3800    0.0000 C   0  0
   39.3000    0.5550    0.0000 C   0  0
   40.0140    0.1420    0.0000 C   0  0
   40.0140   -0.6830    0.0000 C   0  0
   40.7280   -1.0950    0.0000 C   0  0
   40.7280   -1.9200    0.0000 C   0  0
   40.0140   -2.3330    0.0000 C   0  0
   39.3000   -1.9200    0.0000 C   0  0
   38.5850   -2.3330    0.0000 C   0  0
   37.8710   -1.9200    0.0000 C   0  0
   37.1560   -2.3330    0.0000 C   0  0
   36.4420   -1.9200    0.0000 C   0  0
   35.7270   -2.3330    0.0000 C   0  0
   35.0130   -1.9200    0.0000 C   0  0
   34.2980   -2.3330    0.0000 C   0  0
   33.5840   -1.9200    0.0000 C   0  0
   32.8690   -2.3330    0.0000 C   0  0
   32.8690   -3.1580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07130

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13815

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   31.0090   -3.1410    0.0000 C   0  0
   31.0090   -2.3160    0.0000 C   0  0  1  0  0  0
   30.2940   -1.9040    0.0000 C   0  0
   31.7230   -3.5540    0.0000 O   0  0
   29.5800   -2.3160    0.0000 O   0  0
   31.7230   -1.9040    0.0000 O   0  0
   24.5780   -6.0280    0.0000 C   0  0
   23.8640   -5.6160    0.0000 C   0  0
   23.8640   -4.7910    0.0000 C   0  0
   23.1500   -4.3780    0.0000 C   0  0
   23.1500   -3.5540    0.0000 C   0  0
   22.4350   -3.1410    0.0000 C   0  0
   22.4350   -2.3160    0.0000 C   0  0
   23.1500   -1.9040    0.0000 C   0  0
   23.8640   -2.3160    0.0000 C   0  0
   24.5780   -1.9040    0.0000 C   0  0
   25.2930   -2.3160    0.0000 C   0  0
   26.0070   -1.9040    0.0000 C   0  0
   26.7220   -2.3160    0.0000 C   0  0
   27.4360   -1.9040    0.0000 C   0  0
   28.1510   -2.3160    0.0000 C   0  0
   28.8650   -1.9040    0.0000 C   0  0
   28.8650   -1.0780    0.0000 O   0  0
   36.0100    3.0460    0.0000 C   0  0
   36.7240    2.6340    0.0000 C   0  0
   36.7240    1.8090    0.0000 C   0  0
   37.4390    1.3960    0.0000 C   0  0
   37.4390    0.5720    0.0000 C   0  0
   38.1530    0.1590    0.0000 C   0  0
   38.1530   -0.6660    0.0000 C   0  0
   38.8680   -1.0780    0.0000 C   0  0
   38.8680   -1.9040    0.0000 C   0  0
   38.1530   -2.3160    0.0000 C   0  0
   37.4390   -1.9040    0.0000 C   0  0
   36.7240   -2.3160    0.0000 C   0  0
   36.0100   -1.9040    0.0000 C   0  0
   35.2960   -2.3160    0.0000 C   0  0
   34.5810   -1.9040    0.0000 C   0  0
   33.8660   -2.3160    0.0000 C   0  0
   33.1520   -1.9040    0.0000 C   0  0
   32.4380   -2.3160    0.0000 C   0  0
   32.4380   -3.1410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:1(9Z)/0:0)
LMGL02010026

> <Source_Id>
HMDB07131
LMGL02010026

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13816

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   31.2100   -3.2240    0.0000 C   0  0
   31.2100   -2.3990    0.0000 C   0  0  1  0  0  0
   30.4960   -1.9870    0.0000 C   0  0
   31.9250   -3.6370    0.0000 O   0  0
   29.7810   -2.3990    0.0000 O   0  0
   31.9250   -1.9870    0.0000 O   0  0
   24.7800   -6.1120    0.0000 C   0  0
   24.0650   -5.6990    0.0000 C   0  0
   24.0650   -4.8740    0.0000 C   0  0
   23.3510   -4.4620    0.0000 C   0  0
   23.3510   -3.6370    0.0000 C   0  0
   22.6360   -3.2240    0.0000 C   0  0
   22.6360   -2.3990    0.0000 C   0  0
   23.3510   -1.9870    0.0000 C   0  0
   24.0650   -2.3990    0.0000 C   0  0
   24.7800   -1.9870    0.0000 C   0  0
   25.4940   -2.3990    0.0000 C   0  0
   26.2090   -1.9870    0.0000 C   0  0
   26.9230   -2.3990    0.0000 C   0  0
   27.6380   -1.9870    0.0000 C   0  0
   28.3520   -2.3990    0.0000 C   0  0
   29.0670   -1.9870    0.0000 C   0  0
   29.0670   -1.1620    0.0000 O   0  0
   36.2110    0.4880    0.0000 C   0  0
   36.9260    0.0760    0.0000 C   0  0
   37.6400    0.4880    0.0000 C   0  0
   38.3550    0.0760    0.0000 C   0  0
   39.0690    0.4880    0.0000 C   0  0
   39.7840    0.0760    0.0000 C   0  0
   39.7840   -0.7490    0.0000 C   0  0
   39.0690   -1.1620    0.0000 C   0  0
   39.0690   -1.9870    0.0000 C   0  0
   38.3550   -2.3990    0.0000 C   0  0
   37.6400   -1.9870    0.0000 C   0  0
   36.9260   -2.3990    0.0000 C   0  0
   36.2110   -1.9870    0.0000 C   0  0
   35.4970   -2.3990    0.0000 C   0  0
   34.7820   -1.9870    0.0000 C   0  0
   34.0680   -2.3990    0.0000 C   0  0
   33.3540   -1.9870    0.0000 C   0  0
   32.6390   -2.3990    0.0000 C   0  0
   32.6390   -3.2240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:2(9Z,12Z)/0:0)
LMGL02010031

> <Source_Id>
HMDB07132
LMGL02010031

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13817

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   32.3370   -7.5060    0.0000 C   0  0
   32.3370   -8.3310    0.0000 C   0  0  1  0  0  0
   31.6230   -8.7440    0.0000 C   0  0
   33.0520   -7.0940    0.0000 O   0  0
   30.9080   -8.3310    0.0000 O   0  0
   33.0520   -8.7440    0.0000 O   0  0
   28.7650   -9.5690    0.0000 C   0  0
   28.0500   -9.9810    0.0000 C   0  0
   27.3360   -9.5690    0.0000 C   0  0
   26.6210   -9.9810    0.0000 C   0  0
   25.9070   -9.5690    0.0000 C   0  0
   25.1920   -9.9810    0.0000 C   0  0
   24.4780   -9.5690    0.0000 C   0  0
   24.4780   -8.7440    0.0000 C   0  0
   25.1920   -8.3310    0.0000 C   0  0
   25.9070   -8.7440    0.0000 C   0  0
   26.6210   -8.3310    0.0000 C   0  0
   27.3360   -8.7440    0.0000 C   0  0
   28.0500   -8.3310    0.0000 C   0  0
   28.7650   -8.7440    0.0000 C   0  0
   29.4790   -8.3310    0.0000 C   0  0
   30.1940   -8.7440    0.0000 C   0  0
   30.1940   -9.5690    0.0000 O   0  0
   35.1950   -7.5060    0.0000 C   0  0
   35.9090   -7.0940    0.0000 C   0  0
   35.9090   -6.2690    0.0000 C   0  0
   36.6240   -5.8560    0.0000 C   0  0
   36.6240   -5.0310    0.0000 C   0  0
   37.3380   -4.6190    0.0000 C   0  0
   38.0530   -5.0310    0.0000 C   0  0
   38.0530   -5.8560    0.0000 C   0  0
   38.7670   -6.2690    0.0000 C   0  0
   38.7670   -7.0940    0.0000 C   0  0
   38.0530   -7.5060    0.0000 C   0  0
   38.0530   -8.3310    0.0000 C   0  0
   37.3380   -8.7440    0.0000 C   0  0
   36.6240   -8.3310    0.0000 C   0  0
   35.9090   -8.7440    0.0000 C   0  0
   35.1950   -8.3310    0.0000 C   0  0
   34.4800   -8.7440    0.0000 C   0  0
   33.7660   -8.3310    0.0000 C   0  0
   33.7660   -7.5060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07133

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13818

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   31.2100   -3.1010    0.0000 C   0  0
   31.2100   -2.2760    0.0000 C   0  0  1  0  0  0
   30.4960   -1.8630    0.0000 C   0  0
   31.9250   -3.5130    0.0000 O   0  0
   29.7810   -2.2760    0.0000 O   0  0
   31.9250   -1.8630    0.0000 O   0  0
   24.7800   -5.9880    0.0000 C   0  0
   24.0650   -5.5760    0.0000 C   0  0
   24.0650   -4.7510    0.0000 C   0  0
   23.3510   -4.3380    0.0000 C   0  0
   23.3510   -3.5130    0.0000 C   0  0
   22.6360   -3.1010    0.0000 C   0  0
   22.6360   -2.2760    0.0000 C   0  0
   23.3510   -1.8630    0.0000 C   0  0
   24.0650   -2.2760    0.0000 C   0  0
   24.7800   -1.8630    0.0000 C   0  0
   25.4940   -2.2760    0.0000 C   0  0
   26.2090   -1.8630    0.0000 C   0  0
   26.9230   -2.2760    0.0000 C   0  0
   27.6380   -1.8630    0.0000 C   0  0
   28.3520   -2.2760    0.0000 C   0  0
   29.0670   -1.8630    0.0000 C   0  0
   29.0670   -1.0380    0.0000 O   0  0
   36.9260    1.8490    0.0000 C   0  0
   37.6400    1.4370    0.0000 C   0  0
   38.3550    1.8490    0.0000 C   0  0
   39.0690    1.4370    0.0000 C   0  0
   39.0690    0.6120    0.0000 C   0  0
   39.7840    0.1990    0.0000 C   0  0
   39.7840   -0.6260    0.0000 C   0  0
   39.0690   -1.0380    0.0000 C   0  0
   39.0690   -1.8630    0.0000 C   0  0
   38.3550   -2.2760    0.0000 C   0  0
   37.6400   -1.8630    0.0000 C   0  0
   36.9260   -2.2760    0.0000 C   0  0
   36.2110   -1.8630    0.0000 C   0  0
   35.4970   -2.2760    0.0000 C   0  0
   34.7820   -1.8630    0.0000 C   0  0
   34.0680   -2.2760    0.0000 C   0  0
   33.3540   -1.8630    0.0000 C   0  0
   32.6390   -2.2760    0.0000 C   0  0
   32.6390   -3.1010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:3(9Z,12Z,15Z)/0:0)
LMGL02010035

> <Source_Id>
HMDB07134
LMGL02010035

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13819

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   32.3370   -7.3640    0.0000 C   0  0
   32.3370   -8.1890    0.0000 C   0  0  1  0  0  0
   31.6230   -8.6010    0.0000 C   0  0
   33.0520   -6.9510    0.0000 O   0  0
   30.9080   -8.1890    0.0000 O   0  0
   33.0520   -8.6010    0.0000 O   0  0
   28.7650   -9.4260    0.0000 C   0  0
   28.0500   -9.8390    0.0000 C   0  0
   27.3360   -9.4260    0.0000 C   0  0
   26.6210   -9.8390    0.0000 C   0  0
   25.9070   -9.4260    0.0000 C   0  0
   25.1920   -9.8390    0.0000 C   0  0
   24.4780   -9.4260    0.0000 C   0  0
   24.4780   -8.6010    0.0000 C   0  0
   25.1920   -8.1890    0.0000 C   0  0
   25.9070   -8.6010    0.0000 C   0  0
   26.6210   -8.1890    0.0000 C   0  0
   27.3360   -8.6010    0.0000 C   0  0
   28.0500   -8.1890    0.0000 C   0  0
   28.7650   -8.6010    0.0000 C   0  0
   29.4790   -8.1890    0.0000 C   0  0
   30.1940   -8.6010    0.0000 C   0  0
   30.1940   -9.4260    0.0000 O   0  0
   34.4800   -6.1260    0.0000 C   0  0
   35.1950   -5.7140    0.0000 C   0  0
   35.1950   -4.8890    0.0000 C   0  0
   35.9090   -4.4760    0.0000 C   0  0
   36.6240   -4.8890    0.0000 C   0  0
   37.3380   -4.4760    0.0000 C   0  0
   38.0530   -4.8890    0.0000 C   0  0
   38.0530   -5.7140    0.0000 C   0  0
   38.7670   -6.1260    0.0000 C   0  0
   38.7670   -6.9510    0.0000 C   0  0
   38.0530   -7.3640    0.0000 C   0  0
   38.0530   -8.1890    0.0000 C   0  0
   37.3380   -8.6010    0.0000 C   0  0
   36.6240   -8.1890    0.0000 C   0  0
   35.9090   -8.6010    0.0000 C   0  0
   35.1950   -8.1890    0.0000 C   0  0
   34.4800   -8.6010    0.0000 C   0  0
   33.7660   -8.1890    0.0000 C   0  0
   33.7660   -7.3640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07135

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13820

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.3220   -7.3670    0.0000 C   0  0
   26.3220   -8.1920    0.0000 C   0  0  1  0  0  0
   25.6080   -8.6050    0.0000 C   0  0
   27.0370   -6.9550    0.0000 O   0  0
   24.8930   -8.1920    0.0000 O   0  0
   27.0370   -8.6050    0.0000 O   0  0
   22.7500   -9.4300    0.0000 C   0  0
   22.0350   -9.8420    0.0000 C   0  0
   21.3210   -9.4300    0.0000 C   0  0
   20.6060   -9.8420    0.0000 C   0  0
   19.8920   -9.4300    0.0000 C   0  0
   19.1770   -9.8420    0.0000 C   0  0
   18.4630   -9.4300    0.0000 C   0  0
   18.4630   -8.6050    0.0000 C   0  0
   19.1770   -8.1920    0.0000 C   0  0
   19.8920   -8.6050    0.0000 C   0  0
   20.6060   -8.1920    0.0000 C   0  0
   21.3210   -8.6050    0.0000 C   0  0
   22.0350   -8.1920    0.0000 C   0  0
   22.7500   -8.6050    0.0000 C   0  0
   23.4640   -8.1920    0.0000 C   0  0
   24.1790   -8.6050    0.0000 C   0  0
   24.1790   -9.4300    0.0000 O   0  0
   41.3260   -8.6050    0.0000 C   0  0
   40.6120   -8.1920    0.0000 C   0  0
   39.8970   -8.6050    0.0000 C   0  0
   39.1830   -8.1920    0.0000 C   0  0
   38.4680   -8.6050    0.0000 C   0  0
   37.7540   -8.1920    0.0000 C   0  0
   37.0390   -8.6050    0.0000 C   0  0
   36.3250   -8.1920    0.0000 C   0  0
   35.6100   -8.6050    0.0000 C   0  0
   34.8960   -8.1920    0.0000 C   0  0
   34.1810   -8.6050    0.0000 C   0  0
   33.4670   -8.1920    0.0000 C   0  0
   32.7520   -8.6050    0.0000 C   0  0
   32.0380   -8.1920    0.0000 C   0  0
   31.3230   -8.6050    0.0000 C   0  0
   30.6090   -8.1920    0.0000 C   0  0
   29.8940   -8.6050    0.0000 C   0  0
   29.1800   -8.1920    0.0000 C   0  0
   28.4660   -8.6050    0.0000 C   0  0
   27.7510   -8.1920    0.0000 C   0  0
   27.7510   -7.3670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:0/0:0)
LMGL02010047

> <Source_Id>
HMDB07136
LMGL02010047

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13821

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   31.1980   -2.8490    0.0000 C   0  0
   31.1980   -2.0240    0.0000 C   0  0  1  0  0  0
   30.4840   -1.6110    0.0000 C   0  0
   31.9120   -3.2610    0.0000 O   0  0
   29.7690   -2.0240    0.0000 O   0  0
   31.9120   -1.6110    0.0000 O   0  0
   24.7680   -5.7360    0.0000 C   0  0
   24.0530   -5.3240    0.0000 C   0  0
   24.0530   -4.4990    0.0000 C   0  0
   23.3390   -4.0860    0.0000 C   0  0
   23.3390   -3.2610    0.0000 C   0  0
   22.6240   -2.8490    0.0000 C   0  0
   22.6240   -2.0240    0.0000 C   0  0
   23.3390   -1.6110    0.0000 C   0  0
   24.0530   -2.0240    0.0000 C   0  0
   24.7680   -1.6110    0.0000 C   0  0
   25.4820   -2.0240    0.0000 C   0  0
   26.1970   -1.6110    0.0000 C   0  0
   26.9110   -2.0240    0.0000 C   0  0
   27.6260   -1.6110    0.0000 C   0  0
   28.3400   -2.0240    0.0000 C   0  0
   29.0550   -1.6110    0.0000 C   0  0
   29.0550   -0.7860    0.0000 O   0  0
   37.6280    3.3390    0.0000 C   0  0
   38.3430    2.9260    0.0000 C   0  0
   38.3430    2.1010    0.0000 C   0  0
   39.0570    1.6890    0.0000 C   0  0
   39.0570    0.8640    0.0000 C   0  0
   39.7720    0.4510    0.0000 C   0  0
   39.7720   -0.3740    0.0000 C   0  0
   40.4860   -0.7860    0.0000 C   0  0
   40.4860   -1.6110    0.0000 C   0  0
   39.7720   -2.0240    0.0000 C   0  0
   39.0570   -1.6110    0.0000 C   0  0
   38.3430   -2.0240    0.0000 C   0  0
   37.6280   -1.6110    0.0000 C   0  0
   36.9140   -2.0240    0.0000 C   0  0
   36.1990   -1.6110    0.0000 C   0  0
   35.4850   -2.0240    0.0000 C   0  0
   34.7700   -1.6110    0.0000 C   0  0
   34.0560   -2.0240    0.0000 C   0  0
   33.3410   -1.6110    0.0000 C   0  0
   32.6270   -2.0240    0.0000 C   0  0
   32.6270   -2.8490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:1(11Z)/0:0)
LMGL02010054

> <Source_Id>
HMDB07137
LMGL02010054

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13822

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   31.3900   -2.9280    0.0000 C   0  0
   31.3900   -2.1030    0.0000 C   0  0  1  0  0  0
   30.6760   -1.6910    0.0000 C   0  0
   32.1050   -3.3410    0.0000 O   0  0
   29.9620   -2.1030    0.0000 O   0  0
   32.1050   -1.6910    0.0000 O   0  0
   24.9600   -5.8160    0.0000 C   0  0
   24.2460   -5.4030    0.0000 C   0  0
   24.2460   -4.5780    0.0000 C   0  0
   23.5310   -4.1660    0.0000 C   0  0
   23.5310   -3.3410    0.0000 C   0  0
   22.8170   -2.9280    0.0000 C   0  0
   22.8170   -2.1030    0.0000 C   0  0
   23.5310   -1.6910    0.0000 C   0  0
   24.2460   -2.1030    0.0000 C   0  0
   24.9600   -1.6910    0.0000 C   0  0
   25.6750   -2.1030    0.0000 C   0  0
   26.3890   -1.6910    0.0000 C   0  0
   27.1040   -2.1030    0.0000 C   0  0
   27.8180   -1.6910    0.0000 C   0  0
   28.5330   -2.1030    0.0000 C   0  0
   29.2470   -1.6910    0.0000 C   0  0
   29.2470   -0.8660    0.0000 O   0  0
   37.8210    0.7840    0.0000 C   0  0
   38.5350    0.3720    0.0000 C   0  0
   39.2500    0.7840    0.0000 C   0  0
   39.9640    0.3720    0.0000 C   0  0
   40.6790    0.7840    0.0000 C   0  0
   41.3930    0.3720    0.0000 C   0  0
   41.3930   -0.4530    0.0000 C   0  0
   40.6790   -0.8660    0.0000 C   0  0
   40.6790   -1.6910    0.0000 C   0  0
   39.9640   -2.1030    0.0000 C   0  0
   39.2500   -1.6910    0.0000 C   0  0
   38.5350   -2.1030    0.0000 C   0  0
   37.8210   -1.6910    0.0000 C   0  0
   37.1060   -2.1030    0.0000 C   0  0
   36.3920   -1.6910    0.0000 C   0  0
   35.6770   -2.1030    0.0000 C   0  0
   34.9630   -1.6910    0.0000 C   0  0
   34.2480   -2.1030    0.0000 C   0  0
   33.5340   -1.6910    0.0000 C   0  0
   32.8200   -2.1030    0.0000 C   0  0
   32.8200   -2.9280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:2(11Z,14Z)/0:0)
LMGL02010061

> <Source_Id>
HMDB07138
LMGL02010061

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13823

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   29.6580   -2.8580    0.0000 C   0  0
   29.6580   -2.0330    0.0000 C   0  0  1  0  0  0
   28.9440   -1.6200    0.0000 C   0  0
   30.3720   -3.2700    0.0000 O   0  0
   28.2290   -2.0330    0.0000 O   0  0
   30.3720   -1.6200    0.0000 O   0  0
   23.2280   -5.7460    0.0000 C   0  0
   22.5130   -5.3330    0.0000 C   0  0
   22.5130   -4.5080    0.0000 C   0  0
   21.7990   -4.0960    0.0000 C   0  0
   21.7990   -3.2700    0.0000 C   0  0
   21.0840   -2.8580    0.0000 C   0  0
   21.0840   -2.0330    0.0000 C   0  0
   21.7990   -1.6200    0.0000 C   0  0
   22.5130   -2.0330    0.0000 C   0  0
   23.2280   -1.6200    0.0000 C   0  0
   23.9420   -2.0330    0.0000 C   0  0
   24.6570   -1.6200    0.0000 C   0  0
   25.3710   -2.0330    0.0000 C   0  0
   26.0860   -1.6200    0.0000 C   0  0
   26.8000   -2.0330    0.0000 C   0  0
   27.5150   -1.6200    0.0000 C   0  0
   27.5150   -0.7960    0.0000 O   0  0
   30.3720    5.8040    0.0000 C   0  0
   31.0870    5.3920    0.0000 C   0  0
   31.0870    4.5670    0.0000 C   0  0
   31.8010    4.1540    0.0000 C   0  0
   31.8010    3.3300    0.0000 C   0  0
   32.5160    2.9170    0.0000 C   0  0
   32.5160    2.0920    0.0000 C   0  0
   33.2300    1.6800    0.0000 C   0  0
   33.9450    2.0920    0.0000 C   0  0
   34.6590    1.6800    0.0000 C   0  0
   34.6590    0.8540    0.0000 C   0  0
   35.3740    0.4420    0.0000 C   0  0
   35.3740   -0.3830    0.0000 C   0  0
   34.6590   -0.7960    0.0000 C   0  0
   34.6590   -1.6200    0.0000 C   0  0
   33.9450   -2.0330    0.0000 C   0  0
   33.2300   -1.6200    0.0000 C   0  0
   32.5160   -2.0330    0.0000 C   0  0
   31.8010   -1.6200    0.0000 C   0  0
   31.0870   -2.0330    0.0000 C   0  0
   31.0870   -2.8580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07139

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13824

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   32.5180   -7.8810    0.0000 C   0  0
   32.5180   -8.7060    0.0000 C   0  0  1  0  0  0
   31.8030   -9.1180    0.0000 C   0  0
   33.2320   -7.4680    0.0000 O   0  0
   31.0890   -8.7060    0.0000 O   0  0
   33.2320   -9.1180    0.0000 O   0  0
   28.9450   -9.9440    0.0000 C   0  0
   28.2310  -10.3560    0.0000 C   0  0
   27.5160   -9.9440    0.0000 C   0  0
   26.8020  -10.3560    0.0000 C   0  0
   26.0870   -9.9440    0.0000 C   0  0
   25.3730  -10.3560    0.0000 C   0  0
   24.6580   -9.9440    0.0000 C   0  0
   24.6580   -9.1180    0.0000 C   0  0
   25.3730   -8.7060    0.0000 C   0  0
   26.0870   -9.1180    0.0000 C   0  0
   26.8020   -8.7060    0.0000 C   0  0
   27.5160   -9.1180    0.0000 C   0  0
   28.2310   -8.7060    0.0000 C   0  0
   28.9450   -9.1180    0.0000 C   0  0
   29.6600   -8.7060    0.0000 C   0  0
   30.3740   -9.1180    0.0000 C   0  0
   30.3740   -9.9440    0.0000 O   0  0
   36.8040   -7.8810    0.0000 C   0  0
   37.5190   -7.4680    0.0000 C   0  0
   37.5190   -6.6440    0.0000 C   0  0
   38.2330   -6.2310    0.0000 C   0  0
   38.2330   -5.4060    0.0000 C   0  0
   38.9480   -4.9940    0.0000 C   0  0
   39.6620   -5.4060    0.0000 C   0  0
   39.6620   -6.2310    0.0000 C   0  0
   40.3770   -6.6440    0.0000 C   0  0
   40.3770   -7.4680    0.0000 C   0  0
   39.6620   -7.8810    0.0000 C   0  0
   39.6620   -8.7060    0.0000 C   0  0
   38.9480   -9.1180    0.0000 C   0  0
   38.2330   -8.7060    0.0000 C   0  0
   37.5190   -9.1180    0.0000 C   0  0
   36.8040   -8.7060    0.0000 C   0  0
   36.0900   -9.1180    0.0000 C   0  0
   35.3750   -8.7060    0.0000 C   0  0
   34.6610   -9.1180    0.0000 C   0  0
   33.9460   -8.7060    0.0000 C   0  0
   33.9460   -7.8810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010069

> <Source_Id>
HMDB07140
LMGL02010069

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13825

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   30.0700   -3.2550    0.0000 C   0  0
   30.0700   -2.4300    0.0000 C   0  0  1  0  0  0
   29.3560   -2.0180    0.0000 C   0  0
   30.7850   -3.6680    0.0000 O   0  0
   28.6420   -2.4300    0.0000 O   0  0
   30.7850   -2.0180    0.0000 O   0  0
   23.6400   -6.1420    0.0000 C   0  0
   22.9260   -5.7300    0.0000 C   0  0
   22.9260   -4.9050    0.0000 C   0  0
   22.2110   -4.4920    0.0000 C   0  0
   22.2110   -3.6680    0.0000 C   0  0
   21.4970   -3.2550    0.0000 C   0  0
   21.4970   -2.4300    0.0000 C   0  0
   22.2110   -2.0180    0.0000 C   0  0
   22.9260   -2.4300    0.0000 C   0  0
   23.6400   -2.0180    0.0000 C   0  0
   24.3550   -2.4300    0.0000 C   0  0
   25.0690   -2.0180    0.0000 C   0  0
   25.7840   -2.4300    0.0000 C   0  0
   26.4980   -2.0180    0.0000 C   0  0
   27.2130   -2.4300    0.0000 C   0  0
   27.9270   -2.0180    0.0000 C   0  0
   27.9270   -1.1920    0.0000 O   0  0
   34.3570   -0.7800    0.0000 C   0  0
   33.6430   -1.1920    0.0000 C   0  0
   32.9280   -0.7800    0.0000 C   0  0
   32.9280    0.0450    0.0000 C   0  0
   32.2140    0.4580    0.0000 C   0  0
   32.2140    1.2820    0.0000 C   0  0
   32.9280    1.6950    0.0000 C   0  0
   33.6430    1.2820    0.0000 C   0  0
   34.3570    1.6950    0.0000 C   0  0
   35.0720    1.2820    0.0000 C   0  0
   35.0720    0.4580    0.0000 C   0  0
   35.7860    0.0450    0.0000 C   0  0
   35.7860   -0.7800    0.0000 C   0  0
   35.0720   -1.1920    0.0000 C   0  0
   35.0720   -2.0180    0.0000 C   0  0
   34.3570   -2.4300    0.0000 C   0  0
   33.6430   -2.0180    0.0000 C   0  0
   32.9280   -2.4300    0.0000 C   0  0
   32.2140   -2.0180    0.0000 C   0  0
   31.5000   -2.4300    0.0000 C   0  0
   31.5000   -3.2550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010077

> <Source_Id>
HMDB07141
LMGL02010077

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13826

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   32.5180   -7.7450    0.0000 C   0  0
   32.5180   -8.5700    0.0000 C   0  0  1  0  0  0
   31.8030   -8.9820    0.0000 C   0  0
   33.2320   -7.3320    0.0000 O   0  0
   31.0890   -8.5700    0.0000 O   0  0
   33.2320   -8.9820    0.0000 O   0  0
   28.9450   -9.8070    0.0000 C   0  0
   28.2310  -10.2200    0.0000 C   0  0
   27.5160   -9.8070    0.0000 C   0  0
   26.8020  -10.2200    0.0000 C   0  0
   26.0870   -9.8070    0.0000 C   0  0
   25.3730  -10.2200    0.0000 C   0  0
   24.6580   -9.8070    0.0000 C   0  0
   24.6580   -8.9820    0.0000 C   0  0
   25.3730   -8.5700    0.0000 C   0  0
   26.0870   -8.9820    0.0000 C   0  0
   26.8020   -8.5700    0.0000 C   0  0
   27.5160   -8.9820    0.0000 C   0  0
   28.2310   -8.5700    0.0000 C   0  0
   28.9450   -8.9820    0.0000 C   0  0
   29.6600   -8.5700    0.0000 C   0  0
   30.3740   -8.9820    0.0000 C   0  0
   30.3740   -9.8070    0.0000 O   0  0
   36.0900   -6.5070    0.0000 C   0  0
   36.8040   -6.0950    0.0000 C   0  0
   36.8040   -5.2700    0.0000 C   0  0
   37.5190   -4.8570    0.0000 C   0  0
   38.2330   -5.2700    0.0000 C   0  0
   38.9480   -4.8570    0.0000 C   0  0
   39.6620   -5.2700    0.0000 C   0  0
   39.6620   -6.0950    0.0000 C   0  0
   40.3770   -6.5070    0.0000 C   0  0
   40.3770   -7.3320    0.0000 C   0  0
   39.6620   -7.7450    0.0000 C   0  0
   39.6620   -8.5700    0.0000 C   0  0
   38.9480   -8.9820    0.0000 C   0  0
   38.2330   -8.5700    0.0000 C   0  0
   37.5190   -8.9820    0.0000 C   0  0
   36.8040   -8.5700    0.0000 C   0  0
   36.0900   -8.9820    0.0000 C   0  0
   35.3750   -8.5700    0.0000 C   0  0
   34.6610   -8.9820    0.0000 C   0  0
   33.9460   -8.5700    0.0000 C   0  0
   33.9460   -7.7450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13827

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   29.9600   -3.3280    0.0000 C   0  0
   29.9600   -2.5030    0.0000 C   0  0  1  0  0  0
   29.2460   -2.0900    0.0000 C   0  0
   30.6750   -3.7400    0.0000 O   0  0
   28.5320   -2.5030    0.0000 O   0  0
   30.6750   -2.0900    0.0000 O   0  0
   23.5300   -6.2150    0.0000 C   0  0
   22.8160   -5.8030    0.0000 C   0  0
   22.8160   -4.9780    0.0000 C   0  0
   22.1010   -4.5650    0.0000 C   0  0
   22.1010   -3.7400    0.0000 C   0  0
   21.3870   -3.3280    0.0000 C   0  0
   21.3870   -2.5030    0.0000 C   0  0
   22.1010   -2.0900    0.0000 C   0  0
   22.8160   -2.5030    0.0000 C   0  0
   23.5300   -2.0900    0.0000 C   0  0
   24.2450   -2.5030    0.0000 C   0  0
   24.9590   -2.0900    0.0000 C   0  0
   25.6740   -2.5030    0.0000 C   0  0
   26.3880   -2.0900    0.0000 C   0  0
   27.1030   -2.5030    0.0000 C   0  0
   27.8170   -2.0900    0.0000 C   0  0
   27.8170   -1.2650    0.0000 O   0  0
   32.8180   -0.8530    0.0000 C   0  0
   32.1040   -1.2650    0.0000 C   0  0
   31.3900   -0.8530    0.0000 C   0  0
   31.3900   -0.0280    0.0000 C   0  0
   32.1040    0.3850    0.0000 C   0  0
   32.1040    1.2100    0.0000 C   0  0
   32.8180    1.6220    0.0000 C   0  0
   33.5330    1.2100    0.0000 C   0  0
   34.2470    1.6220    0.0000 C   0  0
   34.9620    1.2100    0.0000 C   0  0
   34.9620    0.3850    0.0000 C   0  0
   35.6760   -0.0280    0.0000 C   0  0
   35.6760   -0.8530    0.0000 C   0  0
   34.9620   -1.2650    0.0000 C   0  0
   34.9620   -2.0900    0.0000 C   0  0
   34.2470   -2.5030    0.0000 C   0  0
   33.5330   -2.0900    0.0000 C   0  0
   32.8180   -2.5030    0.0000 C   0  0
   32.1040   -2.0900    0.0000 C   0  0
   31.3900   -2.5030    0.0000 C   0  0
   31.3900   -3.3280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010086

> <Source_Id>
HMDB07143
LMGL02010086

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13828

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.4450   -7.6920    0.0000 C   0  0
   26.4450   -8.5170    0.0000 C   0  0  1  0  0  0
   25.7310   -8.9300    0.0000 C   0  0
   27.1600   -7.2800    0.0000 O   0  0
   25.0160   -8.5170    0.0000 O   0  0
   27.1600   -8.9300    0.0000 O   0  0
   22.8730   -9.7550    0.0000 C   0  0
   22.1580  -10.1670    0.0000 C   0  0
   21.4440   -9.7550    0.0000 C   0  0
   20.7290  -10.1670    0.0000 C   0  0
   20.0150   -9.7550    0.0000 C   0  0
   19.3000  -10.1670    0.0000 C   0  0
   18.5860   -9.7550    0.0000 C   0  0
   18.5860   -8.9300    0.0000 C   0  0
   19.3000   -8.5170    0.0000 C   0  0
   20.0150   -8.9300    0.0000 C   0  0
   20.7290   -8.5170    0.0000 C   0  0
   21.4440   -8.9300    0.0000 C   0  0
   22.1580   -8.5170    0.0000 C   0  0
   22.8730   -8.9300    0.0000 C   0  0
   23.5870   -8.5170    0.0000 C   0  0
   24.3020   -8.9300    0.0000 C   0  0
   24.3020   -9.7550    0.0000 O   0  0
   42.8780   -8.9300    0.0000 C   0  0
   42.1630   -8.5170    0.0000 C   0  0
   41.4490   -8.9300    0.0000 C   0  0
   40.7340   -8.5170    0.0000 C   0  0
   40.0200   -8.9300    0.0000 C   0  0
   39.3060   -8.5170    0.0000 C   0  0
   38.5910   -8.9300    0.0000 C   0  0
   37.8770   -8.5170    0.0000 C   0  0
   37.1620   -8.9300    0.0000 C   0  0
   36.4480   -8.5170    0.0000 C   0  0
   35.7330   -8.9300    0.0000 C   0  0
   35.0190   -8.5170    0.0000 C   0  0
   34.3040   -8.9300    0.0000 C   0  0
   33.5900   -8.5170    0.0000 C   0  0
   32.8750   -8.9300    0.0000 C   0  0
   32.1610   -8.5170    0.0000 C   0  0
   31.4460   -8.9300    0.0000 C   0  0
   30.7320   -8.5170    0.0000 C   0  0
   30.0170   -8.9300    0.0000 C   0  0
   29.3030   -8.5170    0.0000 C   0  0
   28.5880   -8.9300    0.0000 C   0  0
   27.8740   -8.5170    0.0000 C   0  0
   27.8740   -7.6920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:0/0:0)
LMGL02010105

> <Source_Id>
HMDB07144
LMGL02010105

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13829

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   31.3630   -2.5510    0.0000 C   0  0
   31.3630   -1.7260    0.0000 C   0  0  1  0  0  0
   30.6490   -1.3140    0.0000 C   0  0
   32.0780   -2.9640    0.0000 O   0  0
   29.9340   -1.7260    0.0000 O   0  0
   32.0780   -1.3140    0.0000 O   0  0
   24.9330   -5.4390    0.0000 C   0  0
   24.2180   -5.0260    0.0000 C   0  0
   24.2180   -4.2010    0.0000 C   0  0
   23.5040   -3.7890    0.0000 C   0  0
   23.5040   -2.9640    0.0000 C   0  0
   22.7900   -2.5510    0.0000 C   0  0
   22.7900   -1.7260    0.0000 C   0  0
   23.5040   -1.3140    0.0000 C   0  0
   24.2180   -1.7260    0.0000 C   0  0
   24.9330   -1.3140    0.0000 C   0  0
   25.6470   -1.7260    0.0000 C   0  0
   26.3620   -1.3140    0.0000 C   0  0
   27.0760   -1.7260    0.0000 C   0  0
   27.7910   -1.3140    0.0000 C   0  0
   28.5050   -1.7260    0.0000 C   0  0
   29.2200   -1.3140    0.0000 C   0  0
   29.2200   -0.4890    0.0000 O   0  0
   39.2220    3.6360    0.0000 C   0  0
   39.9370    3.2240    0.0000 C   0  0
   39.9370    2.3990    0.0000 C   0  0
   40.6510    1.9860    0.0000 C   0  0
   40.6510    1.1610    0.0000 C   0  0
   41.3660    0.7490    0.0000 C   0  0
   41.3660   -0.0760    0.0000 C   0  0
   42.0800   -0.4890    0.0000 C   0  0
   42.0800   -1.3140    0.0000 C   0  0
   41.3660   -1.7260    0.0000 C   0  0
   40.6510   -1.3140    0.0000 C   0  0
   39.9370   -1.7260    0.0000 C   0  0
   39.2220   -1.3140    0.0000 C   0  0
   38.5080   -1.7260    0.0000 C   0  0
   37.7930   -1.3140    0.0000 C   0  0
   37.0790   -1.7260    0.0000 C   0  0
   36.3640   -1.3140    0.0000 C   0  0
   35.6500   -1.7260    0.0000 C   0  0
   34.9360   -1.3140    0.0000 C   0  0
   34.2210   -1.7260    0.0000 C   0  0
   33.5070   -1.3140    0.0000 C   0  0
   32.7920   -1.7260    0.0000 C   0  0
   32.7920   -2.5510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:1(13Z)/0:0)
LMGL02010115

> <Source_Id>
HMDB07145
LMGL02010115

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13830

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   31.5480   -2.6270    0.0000 C   0  0
   31.5480   -1.8020    0.0000 C   0  0  1  0  0  0
   30.8330   -1.3900    0.0000 C   0  0
   32.2620   -3.0400    0.0000 O   0  0
   30.1180   -1.8020    0.0000 O   0  0
   32.2620   -1.3900    0.0000 O   0  0
   25.1170   -5.5150    0.0000 C   0  0
   24.4030   -5.1020    0.0000 C   0  0
   24.4030   -4.2770    0.0000 C   0  0
   23.6880   -3.8650    0.0000 C   0  0
   23.6880   -3.0400    0.0000 C   0  0
   22.9740   -2.6270    0.0000 C   0  0
   22.9740   -1.8020    0.0000 C   0  0
   23.6880   -1.3900    0.0000 C   0  0
   24.4030   -1.8020    0.0000 C   0  0
   25.1170   -1.3900    0.0000 C   0  0
   25.8320   -1.8020    0.0000 C   0  0
   26.5460   -1.3900    0.0000 C   0  0
   27.2610   -1.8020    0.0000 C   0  0
   27.9750   -1.3900    0.0000 C   0  0
   28.6900   -1.8020    0.0000 C   0  0
   29.4040   -1.3900    0.0000 C   0  0
   29.4040   -0.5650    0.0000 O   0  0
   39.4070    1.0850    0.0000 C   0  0
   40.1210    0.6730    0.0000 C   0  0
   40.8360    1.0850    0.0000 C   0  0
   41.5500    0.6730    0.0000 C   0  0
   42.2640    1.0850    0.0000 C   0  0
   42.9790    0.6730    0.0000 C   0  0
   42.9790   -0.1520    0.0000 C   0  0
   42.2640   -0.5650    0.0000 C   0  0
   42.2640   -1.3900    0.0000 C   0  0
   41.5500   -1.8020    0.0000 C   0  0
   40.8360   -1.3900    0.0000 C   0  0
   40.1210   -1.8020    0.0000 C   0  0
   39.4070   -1.3900    0.0000 C   0  0
   38.6920   -1.8020    0.0000 C   0  0
   37.9780   -1.3900    0.0000 C   0  0
   37.2630   -1.8020    0.0000 C   0  0
   36.5490   -1.3900    0.0000 C   0  0
   35.8340   -1.8020    0.0000 C   0  0
   35.1200   -1.3900    0.0000 C   0  0
   34.4050   -1.8020    0.0000 C   0  0
   33.6910   -1.3900    0.0000 C   0  0
   32.9760   -1.8020    0.0000 C   0  0
   32.9760   -2.6270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:2(13Z,16Z)/0:0)
LMGL02010137

> <Source_Id>
HMDB07146
LMGL02010137

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13831

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   30.2840   -2.9400    0.0000 C   0  0
   30.2840   -2.1150    0.0000 C   0  0  1  0  0  0
   29.5690   -1.7020    0.0000 C   0  0
   30.9980   -3.3520    0.0000 O   0  0
   28.8550   -2.1150    0.0000 O   0  0
   30.9980   -1.7020    0.0000 O   0  0
   23.8530   -5.8280    0.0000 C   0  0
   23.1390   -5.4150    0.0000 C   0  0
   23.1390   -4.5900    0.0000 C   0  0
   22.4240   -4.1780    0.0000 C   0  0
   22.4240   -3.3520    0.0000 C   0  0
   21.7100   -2.9400    0.0000 C   0  0
   21.7100   -2.1150    0.0000 C   0  0
   22.4240   -1.7020    0.0000 C   0  0
   23.1390   -2.1150    0.0000 C   0  0
   23.8530   -1.7020    0.0000 C   0  0
   24.5680   -2.1150    0.0000 C   0  0
   25.2820   -1.7020    0.0000 C   0  0
   25.9970   -2.1150    0.0000 C   0  0
   26.7110   -1.7020    0.0000 C   0  0
   27.4260   -2.1150    0.0000 C   0  0
   28.1400   -1.7020    0.0000 C   0  0
   28.1400   -0.8780    0.0000 O   0  0
   35.9990   -0.4650    0.0000 C   0  0
   35.2850   -0.8780    0.0000 C   0  0
   34.5700   -0.4650    0.0000 C   0  0
   34.5700    0.3600    0.0000 C   0  0
   33.8560    0.7720    0.0000 C   0  0
   33.8560    1.5980    0.0000 C   0  0
   34.5700    2.0100    0.0000 C   0  0
   35.2850    1.5980    0.0000 C   0  0
   35.9990    2.0100    0.0000 C   0  0
   36.7140    1.5980    0.0000 C   0  0
   36.7140    0.7720    0.0000 C   0  0
   37.4280    0.3600    0.0000 C   0  0
   37.4280   -0.4650    0.0000 C   0  0
   36.7140   -0.8780    0.0000 C   0  0
   36.7140   -1.7020    0.0000 C   0  0
   35.9990   -2.1150    0.0000 C   0  0
   35.2850   -1.7020    0.0000 C   0  0
   34.5700   -2.1150    0.0000 C   0  0
   33.8560   -1.7020    0.0000 C   0  0
   33.1420   -2.1150    0.0000 C   0  0
   32.4270   -1.7020    0.0000 C   0  0
   31.7130   -2.1150    0.0000 C   0  0
   31.7130   -2.9400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010149

> <Source_Id>
HMDB07147
LMGL02010149

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13832

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   31.2530   -6.6650    0.0000 C   0  0
   31.2530   -7.4900    0.0000 C   0  0  1  0  0  0
   30.5380   -7.9020    0.0000 C   0  0
   31.9670   -6.2520    0.0000 O   0  0
   29.8240   -7.4900    0.0000 O   0  0
   31.9670   -7.9020    0.0000 O   0  0
   27.6800   -8.7270    0.0000 C   0  0
   26.9660   -9.1400    0.0000 C   0  0
   26.2510   -8.7270    0.0000 C   0  0
   25.5370   -9.1400    0.0000 C   0  0
   24.8220   -8.7270    0.0000 C   0  0
   24.1080   -9.1400    0.0000 C   0  0
   23.3930   -8.7270    0.0000 C   0  0
   23.3930   -7.9020    0.0000 C   0  0
   24.1080   -7.4900    0.0000 C   0  0
   24.8220   -7.9020    0.0000 C   0  0
   25.5370   -7.4900    0.0000 C   0  0
   26.2510   -7.9020    0.0000 C   0  0
   26.9660   -7.4900    0.0000 C   0  0
   27.6800   -7.9020    0.0000 C   0  0
   28.3950   -7.4900    0.0000 C   0  0
   29.1090   -7.9020    0.0000 C   0  0
   29.1090   -8.7270    0.0000 O   0  0
   29.8240   -1.7150    0.0000 C   0  0
   29.8240   -2.5400    0.0000 C   0  0
   30.5380   -2.9520    0.0000 C   0  0
   30.5380   -3.7770    0.0000 C   0  0
   31.2530   -4.1900    0.0000 C   0  0
   31.2530   -5.0150    0.0000 C   0  0
   31.9670   -5.4270    0.0000 C   0  0
   32.6820   -5.0150    0.0000 C   0  0
   32.6820   -4.1900    0.0000 C   0  0
   33.3960   -3.7770    0.0000 C   0  0
   34.1100   -4.1900    0.0000 C   0  0
   34.8250   -3.7770    0.0000 C   0  0
   35.5400   -4.1900    0.0000 C   0  0
   35.5400   -5.0150    0.0000 C   0  0
   36.2540   -5.4270    0.0000 C   0  0
   36.2540   -6.2520    0.0000 C   0  0
   35.5400   -6.6650    0.0000 C   0  0
   35.5400   -7.4900    0.0000 C   0  0
   34.8250   -7.9020    0.0000 C   0  0
   34.1100   -7.4900    0.0000 C   0  0
   33.3960   -7.9020    0.0000 C   0  0
   32.6820   -7.4900    0.0000 C   0  0
   32.6820   -6.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07148

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13833

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   30.1780   -3.0100    0.0000 C   0  0
   30.1780   -2.1850    0.0000 C   0  0  1  0  0  0
   29.4640   -1.7720    0.0000 C   0  0
   30.8930   -3.4220    0.0000 O   0  0
   28.7490   -2.1850    0.0000 O   0  0
   30.8930   -1.7720    0.0000 O   0  0
   23.7480   -5.8970    0.0000 C   0  0
   23.0340   -5.4850    0.0000 C   0  0
   23.0340   -4.6600    0.0000 C   0  0
   22.3190   -4.2470    0.0000 C   0  0
   22.3190   -3.4220    0.0000 C   0  0
   21.6050   -3.0100    0.0000 C   0  0
   21.6050   -2.1850    0.0000 C   0  0
   22.3190   -1.7720    0.0000 C   0  0
   23.0340   -2.1850    0.0000 C   0  0
   23.7480   -1.7720    0.0000 C   0  0
   24.4620   -2.1850    0.0000 C   0  0
   25.1770   -1.7720    0.0000 C   0  0
   25.8920   -2.1850    0.0000 C   0  0
   26.6060   -1.7720    0.0000 C   0  0
   27.3200   -2.1850    0.0000 C   0  0
   28.0350   -1.7720    0.0000 C   0  0
   28.0350   -0.9470    0.0000 O   0  0
   34.4650   -0.5350    0.0000 C   0  0
   33.7510   -0.9470    0.0000 C   0  0
   33.0360   -0.5350    0.0000 C   0  0
   33.0360    0.2900    0.0000 C   0  0
   33.7510    0.7030    0.0000 C   0  0
   33.7510    1.5280    0.0000 C   0  0
   34.4650    1.9400    0.0000 C   0  0
   35.1800    1.5280    0.0000 C   0  0
   35.8940    1.9400    0.0000 C   0  0
   36.6090    1.5280    0.0000 C   0  0
   36.6090    0.7030    0.0000 C   0  0
   37.3230    0.2900    0.0000 C   0  0
   37.3230   -0.5350    0.0000 C   0  0
   36.6090   -0.9470    0.0000 C   0  0
   36.6090   -1.7720    0.0000 C   0  0
   35.8940   -2.1850    0.0000 C   0  0
   35.1800   -1.7720    0.0000 C   0  0
   34.4650   -2.1850    0.0000 C   0  0
   33.7510   -1.7720    0.0000 C   0  0
   33.0360   -2.1850    0.0000 C   0  0
   32.3220   -1.7720    0.0000 C   0  0
   31.6070   -2.1850    0.0000 C   0  0
   31.6070   -3.0100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010161

> <Source_Id>
HMDB07149
LMGL02010161

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13834

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   31.3580   -6.7170    0.0000 C   0  0
   31.3580   -7.5420    0.0000 C   0  0  1  0  0  0
   30.6440   -7.9540    0.0000 C   0  0
   32.0720   -6.3040    0.0000 O   0  0
   29.9290   -7.5420    0.0000 O   0  0
   32.0720   -7.9540    0.0000 O   0  0
   27.7860   -8.7790    0.0000 C   0  0
   27.0710   -9.1920    0.0000 C   0  0
   26.3570   -8.7790    0.0000 C   0  0
   25.6420   -9.1920    0.0000 C   0  0
   24.9280   -8.7790    0.0000 C   0  0
   24.2130   -9.1920    0.0000 C   0  0
   23.4990   -8.7790    0.0000 C   0  0
   23.4990   -7.9540    0.0000 C   0  0
   24.2130   -7.5420    0.0000 C   0  0
   24.9280   -7.9540    0.0000 C   0  0
   25.6420   -7.5420    0.0000 C   0  0
   26.3570   -7.9540    0.0000 C   0  0
   27.0710   -7.5420    0.0000 C   0  0
   27.7860   -7.9540    0.0000 C   0  0
   28.5000   -7.5420    0.0000 C   0  0
   29.2140   -7.9540    0.0000 C   0  0
   29.2140   -8.7790    0.0000 O   0  0
   31.3580   -1.7670    0.0000 C   0  0
   31.3580   -2.5920    0.0000 C   0  0
   32.0720   -3.0040    0.0000 C   0  0
   32.0720   -3.8290    0.0000 C   0  0
   31.3580   -4.2420    0.0000 C   0  0
   31.3580   -5.0670    0.0000 C   0  0
   32.0720   -5.4790    0.0000 C   0  0
   32.7870   -5.0670    0.0000 C   0  0
   32.7870   -4.2420    0.0000 C   0  0
   33.5010   -3.8290    0.0000 C   0  0
   34.2160   -4.2420    0.0000 C   0  0
   34.9300   -3.8290    0.0000 C   0  0
   35.6450   -4.2420    0.0000 C   0  0
   35.6450   -5.0670    0.0000 C   0  0
   36.3590   -5.4790    0.0000 C   0  0
   36.3590   -6.3040    0.0000 C   0  0
   35.6450   -6.7170    0.0000 C   0  0
   35.6450   -7.5420    0.0000 C   0  0
   34.9300   -7.9540    0.0000 C   0  0
   34.2160   -7.5420    0.0000 C   0  0
   33.5010   -7.9540    0.0000 C   0  0
   32.7870   -7.5420    0.0000 C   0  0
   32.7870   -6.7170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 22  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010174

> <Source_Id>
HMDB07150
LMGL02010174

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13835

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.5430   -9.6700    0.0000 C   0  0
   33.5430  -10.4950    0.0000 C   0  0  1  0  0  0
   32.8290  -10.9080    0.0000 C   0  0
   34.2580   -9.2580    0.0000 O   0  0
   32.1140  -10.4950    0.0000 O   0  0
   34.2580  -10.9080    0.0000 O   0  0
   29.9710  -11.7320    0.0000 C   0  0
   29.2560  -12.1450    0.0000 C   0  0
   28.5420  -11.7320    0.0000 C   0  0
   27.8270  -12.1450    0.0000 C   0  0
   27.1130  -11.7320    0.0000 C   0  0
   26.3980  -12.1450    0.0000 C   0  0
   25.6840  -11.7320    0.0000 C   0  0
   25.6840  -10.9080    0.0000 C   0  0
   26.3980  -10.4950    0.0000 C   0  0
   27.1130  -10.9080    0.0000 C   0  0
   27.8270  -10.4950    0.0000 C   0  0
   28.5420  -10.9080    0.0000 C   0  0
   29.2560  -10.4950    0.0000 C   0  0
   29.9710  -10.9080    0.0000 C   0  0
   30.6850  -10.4950    0.0000 C   0  0
   31.4000  -10.9080    0.0000 C   0  0
   31.4000  -11.7320    0.0000 O   0  0
   51.4050  -10.9080    0.0000 C   0  0
   50.6900  -10.4950    0.0000 C   0  0
   49.9760  -10.9080    0.0000 C   0  0
   49.2620  -10.4950    0.0000 C   0  0
   48.5470  -10.9080    0.0000 C   0  0
   47.8330  -10.4950    0.0000 C   0  0
   47.1180  -10.9080    0.0000 C   0  0
   46.4040  -10.4950    0.0000 C   0  0
   45.6890  -10.9080    0.0000 C   0  0
   44.9750  -10.4950    0.0000 C   0  0
   44.2600  -10.9080    0.0000 C   0  0
   43.5460  -10.4950    0.0000 C   0  0
   42.8310  -10.9080    0.0000 C   0  0
   42.1170  -10.4950    0.0000 C   0  0
   41.4020  -10.9080    0.0000 C   0  0
   40.6880  -10.4950    0.0000 C   0  0
   39.9730  -10.9080    0.0000 C   0  0
   39.2590  -10.4950    0.0000 C   0  0
   38.5440  -10.9080    0.0000 C   0  0
   37.8300  -10.4950    0.0000 C   0  0
   37.1160  -10.9080    0.0000 C   0  0
   36.4010  -10.4950    0.0000 C   0  0
   35.6870  -10.9080    0.0000 C   0  0
   34.9720  -10.4950    0.0000 C   0  0
   34.9720   -9.6700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 22  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/24:0/0:0)

> <Source_Id>
HMDB07151

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13836

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   31.5070   -2.2490    0.0000 C   0  0
   31.5070   -1.4240    0.0000 C   0  0  1  0  0  0
   30.7920   -1.0110    0.0000 C   0  0
   32.2220   -2.6610    0.0000 O   0  0
   30.0780   -1.4240    0.0000 O   0  0
   32.2220   -1.0110    0.0000 O   0  0
   25.0770   -5.1360    0.0000 C   0  0
   24.3620   -4.7240    0.0000 C   0  0
   24.3620   -3.8990    0.0000 C   0  0
   23.6480   -3.4860    0.0000 C   0  0
   23.6480   -2.6610    0.0000 C   0  0
   22.9330   -2.2490    0.0000 C   0  0
   22.9330   -1.4240    0.0000 C   0  0
   23.6480   -1.0110    0.0000 C   0  0
   24.3620   -1.4240    0.0000 C   0  0
   25.0770   -1.0110    0.0000 C   0  0
   25.7910   -1.4240    0.0000 C   0  0
   26.5060   -1.0110    0.0000 C   0  0
   27.2200   -1.4240    0.0000 C   0  0
   27.9350   -1.0110    0.0000 C   0  0
   28.6490   -1.4240    0.0000 C   0  0
   29.3640   -1.0110    0.0000 C   0  0
   29.3640   -0.1860    0.0000 O   0  0
   40.7950    3.9390    0.0000 C   0  0
   41.5100    3.5260    0.0000 C   0  0
   41.5100    2.7010    0.0000 C   0  0
   42.2240    2.2890    0.0000 C   0  0
   42.2240    1.4640    0.0000 C   0  0
   42.9380    1.0510    0.0000 C   0  0
   42.9380    0.2260    0.0000 C   0  0
   43.6530   -0.1860    0.0000 C   0  0
   43.6530   -1.0110    0.0000 C   0  0
   42.9380   -1.4240    0.0000 C   0  0
   42.2240   -1.0110    0.0000 C   0  0
   41.5100   -1.4240    0.0000 C   0  0
   40.7950   -1.0110    0.0000 C   0  0
   40.0810   -1.4240    0.0000 C   0  0
   39.3660   -1.0110    0.0000 C   0  0
   38.6520   -1.4240    0.0000 C   0  0
   37.9370   -1.0110    0.0000 C   0  0
   37.2230   -1.4240    0.0000 C   0  0
   36.5080   -1.0110    0.0000 C   0  0
   35.7940   -1.4240    0.0000 C   0  0
   35.0790   -1.0110    0.0000 C   0  0
   34.3650   -1.4240    0.0000 C   0  0
   33.6500   -1.0110    0.0000 C   0  0
   32.9360   -1.4240    0.0000 C   0  0
   32.9360   -2.2490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 22  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(16:1(9Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07152

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(16:1(9Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13837

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   38.9070  -10.1180    0.0000 C   0  0
   38.9070  -10.9430    0.0000 C   0  0  1  0  0  0
   38.1920  -11.3550    0.0000 C   0  0
   39.6210   -9.7050    0.0000 O   0  0
   37.4780  -10.9430    0.0000 O   0  0
   39.6210  -11.3550    0.0000 O   0  0
   24.6170  -10.9430    0.0000 C   0  0
   25.3320  -11.3550    0.0000 C   0  0
   26.0460  -10.9430    0.0000 C   0  0
   26.7610  -11.3550    0.0000 C   0  0
   27.4750  -10.9430    0.0000 C   0  0
   28.1900  -11.3550    0.0000 C   0  0
   28.9040  -10.9430    0.0000 C   0  0
   29.6190  -11.3550    0.0000 C   0  0
   30.3330  -10.9430    0.0000 C   0  0
   31.0480  -11.3550    0.0000 C   0  0
   31.7620  -10.9430    0.0000 C   0  0
   32.4760  -11.3550    0.0000 C   0  0
   33.1910  -10.9430    0.0000 C   0  0
   33.9050  -11.3550    0.0000 C   0  0
   34.6200  -10.9430    0.0000 C   0  0
   35.3340  -11.3550    0.0000 C   0  0
   36.0490  -10.9430    0.0000 C   0  0
   36.7630  -11.3550    0.0000 C   0  0
   36.7630  -12.1800    0.0000 O   0  0
   49.6240  -11.3550    0.0000 C   0  0
   48.9090  -10.9430    0.0000 C   0  0
   48.1950  -11.3550    0.0000 C   0  0
   47.4800  -10.9430    0.0000 C   0  0
   46.7660  -11.3550    0.0000 C   0  0
   46.0510  -10.9430    0.0000 C   0  0
   45.3370  -11.3550    0.0000 C   0  0
   44.6220  -10.9430    0.0000 C   0  0
   43.9080  -11.3550    0.0000 C   0  0
   43.1940  -10.9430    0.0000 C   0  0
   42.4790  -11.3550    0.0000 C   0  0
   41.7650  -10.9430    0.0000 C   0  0
   41.0500  -11.3550    0.0000 C   0  0
   40.3360  -10.9430    0.0000 C   0  0
   40.3360  -10.1180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:0/14:0/0:0)

> <Source_Id>
HMDB07153

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
13838

> <Molecular_Formula>
C35H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.506675

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   40.1440   -0.5850    0.0000 C   0  0
   40.1440    0.2400    0.0000 C   0  0  1  0  0  0
   39.4300    0.6530    0.0000 C   0  0
   40.8590   -0.9970    0.0000 O   0  0
   38.7150    0.2400    0.0000 O   0  0
   40.8590    0.6530    0.0000 O   0  0
   25.8550    0.2400    0.0000 C   0  0
   26.5690    0.6530    0.0000 C   0  0
   27.2840    0.2400    0.0000 C   0  0
   27.9980    0.6530    0.0000 C   0  0
   28.7130    0.2400    0.0000 C   0  0
   29.4270    0.6530    0.0000 C   0  0
   30.1420    0.2400    0.0000 C   0  0
   30.8560    0.6530    0.0000 C   0  0
   31.5710    0.2400    0.0000 C   0  0
   32.2850    0.6530    0.0000 C   0  0
   33.0000    0.2400    0.0000 C   0  0
   33.7140    0.6530    0.0000 C   0  0
   34.4290    0.2400    0.0000 C   0  0
   35.1430    0.6530    0.0000 C   0  0
   35.8580    0.2400    0.0000 C   0  0
   36.5720    0.6530    0.0000 C   0  0
   37.2860    0.2400    0.0000 C   0  0
   38.0010    0.6530    0.0000 C   0  0
   38.0010    1.4780    0.0000 O   0  0
   46.5750    3.1280    0.0000 C   0  0
   47.2890    2.7150    0.0000 C   0  0
   47.2890    1.8900    0.0000 C   0  0
   48.0040    1.4780    0.0000 C   0  0
   48.0040    0.6530    0.0000 C   0  0
   47.2890    0.2400    0.0000 C   0  0
   46.5750    0.6530    0.0000 C   0  0
   45.8600    0.2400    0.0000 C   0  0
   45.1460    0.6530    0.0000 C   0  0
   44.4310    0.2400    0.0000 C   0  0
   43.7170    0.6530    0.0000 C   0  0
   43.0020    0.2400    0.0000 C   0  0
   42.2880    0.6530    0.0000 C   0  0
   41.5730    0.2400    0.0000 C   0  0
   41.5730   -0.5850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07154

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13839

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   40.5850   -0.4790    0.0000 C   0  0
   40.5850    0.3460    0.0000 C   0  0  1  0  0  0
   39.8710    0.7580    0.0000 C   0  0
   41.3000   -0.8920    0.0000 O   0  0
   39.1560    0.3460    0.0000 O   0  0
   41.3000    0.7580    0.0000 O   0  0
   26.2960    0.3460    0.0000 C   0  0
   27.0100    0.7580    0.0000 C   0  0
   27.7250    0.3460    0.0000 C   0  0
   28.4390    0.7580    0.0000 C   0  0
   29.1540    0.3460    0.0000 C   0  0
   29.8680    0.7580    0.0000 C   0  0
   30.5830    0.3460    0.0000 C   0  0
   31.2970    0.7580    0.0000 C   0  0
   32.0120    0.3460    0.0000 C   0  0
   32.7260    0.7580    0.0000 C   0  0
   33.4410    0.3460    0.0000 C   0  0
   34.1550    0.7580    0.0000 C   0  0
   34.8700    0.3460    0.0000 C   0  0
   35.5840    0.7580    0.0000 C   0  0
   36.2980    0.3460    0.0000 C   0  0
   37.0130    0.7580    0.0000 C   0  0
   37.7270    0.3460    0.0000 C   0  0
   38.4420    0.7580    0.0000 C   0  0
   38.4420    1.5830    0.0000 O   0  0
   52.0170    0.3460    0.0000 C   0  0
   51.3020    0.7580    0.0000 C   0  0
   50.5880    0.3460    0.0000 C   0  0
   49.8730    0.7580    0.0000 C   0  0
   49.1590    0.3460    0.0000 C   0  0
   48.4440    0.7580    0.0000 C   0  0
   47.7300    0.3460    0.0000 C   0  0
   47.0160    0.7580    0.0000 C   0  0
   46.3010    0.3460    0.0000 C   0  0
   45.5870    0.7580    0.0000 C   0  0
   44.8720    0.3460    0.0000 C   0  0
   44.1580    0.7580    0.0000 C   0  0
   43.4430    0.3460    0.0000 C   0  0
   42.7290    0.7580    0.0000 C   0  0
   42.0140    0.3460    0.0000 C   0  0
   42.0140   -0.4790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:0/15:0/0:0)

> <Source_Id>
HMDB07155

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
13840

> <Molecular_Formula>
C36H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   39.1680  -10.4630    0.0000 C   0  0
   39.1680  -11.2880    0.0000 C   0  0  1  0  0  0
   38.4530  -11.7000    0.0000 C   0  0
   39.8820  -10.0500    0.0000 O   0  0
   37.7380  -11.2880    0.0000 O   0  0
   39.8820  -11.7000    0.0000 O   0  0
   24.8780  -11.2880    0.0000 C   0  0
   25.5920  -11.7000    0.0000 C   0  0
   26.3070  -11.2880    0.0000 C   0  0
   27.0220  -11.7000    0.0000 C   0  0
   27.7360  -11.2880    0.0000 C   0  0
   28.4500  -11.7000    0.0000 C   0  0
   29.1650  -11.2880    0.0000 C   0  0
   29.8790  -11.7000    0.0000 C   0  0
   30.5940  -11.2880    0.0000 C   0  0
   31.3080  -11.7000    0.0000 C   0  0
   32.0230  -11.2880    0.0000 C   0  0
   32.7370  -11.7000    0.0000 C   0  0
   33.4520  -11.2880    0.0000 C   0  0
   34.1660  -11.7000    0.0000 C   0  0
   34.8810  -11.2880    0.0000 C   0  0
   35.5950  -11.7000    0.0000 C   0  0
   36.3100  -11.2880    0.0000 C   0  0
   37.0240  -11.7000    0.0000 C   0  0
   37.0240  -12.5260    0.0000 O   0  0
   51.3140  -11.7000    0.0000 C   0  0
   50.5990  -11.2880    0.0000 C   0  0
   49.8840  -11.7000    0.0000 C   0  0
   49.1700  -11.2880    0.0000 C   0  0
   48.4560  -11.7000    0.0000 C   0  0
   47.7410  -11.2880    0.0000 C   0  0
   47.0270  -11.7000    0.0000 C   0  0
   46.3120  -11.2880    0.0000 C   0  0
   45.5980  -11.7000    0.0000 C   0  0
   44.8830  -11.2880    0.0000 C   0  0
   44.1690  -11.7000    0.0000 C   0  0
   43.4540  -11.2880    0.0000 C   0  0
   42.7400  -11.7000    0.0000 C   0  0
   42.0250  -11.2880    0.0000 C   0  0
   41.3110  -11.7000    0.0000 C   0  0
   40.5960  -11.2880    0.0000 C   0  0
   40.5960  -10.4630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:0/16:0/0:0)
LMGL02010003

> <Source_Id>
HMDB07156
LMGL02010003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
13841

> <Molecular_Formula>
C37H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.537975

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   40.1030   -0.2890    0.0000 C   0  0
   40.1030    0.5360    0.0000 C   0  0  1  0  0  0
   39.3880    0.9480    0.0000 C   0  0
   40.8170   -0.7020    0.0000 O   0  0
   38.6740    0.5360    0.0000 O   0  0
   40.8170    0.9480    0.0000 O   0  0
   25.8130    0.5360    0.0000 C   0  0
   26.5280    0.9480    0.0000 C   0  0
   27.2420    0.5360    0.0000 C   0  0
   27.9570    0.9480    0.0000 C   0  0
   28.6710    0.5360    0.0000 C   0  0
   29.3860    0.9480    0.0000 C   0  0
   30.1000    0.5360    0.0000 C   0  0
   30.8140    0.9480    0.0000 C   0  0
   31.5290    0.5360    0.0000 C   0  0
   32.2430    0.9480    0.0000 C   0  0
   32.9580    0.5360    0.0000 C   0  0
   33.6720    0.9480    0.0000 C   0  0
   34.3870    0.5360    0.0000 C   0  0
   35.1010    0.9480    0.0000 C   0  0
   35.8160    0.5360    0.0000 C   0  0
   36.5300    0.9480    0.0000 C   0  0
   37.2450    0.5360    0.0000 C   0  0
   37.9590    0.9480    0.0000 C   0  0
   37.9590    1.7730    0.0000 O   0  0
   45.8180    4.6610    0.0000 C   0  0
   46.5330    4.2480    0.0000 C   0  0
   46.5330    3.4230    0.0000 C   0  0
   47.2470    3.0110    0.0000 C   0  0
   47.2470    2.1860    0.0000 C   0  0
   47.9620    1.7730    0.0000 C   0  0
   47.9620    0.9480    0.0000 C   0  0
   47.2470    0.5360    0.0000 C   0  0
   46.5330    0.9480    0.0000 C   0  0
   45.8180    0.5360    0.0000 C   0  0
   45.1040    0.9480    0.0000 C   0  0
   44.3890    0.5360    0.0000 C   0  0
   43.6750    0.9480    0.0000 C   0  0
   42.9600    0.5360    0.0000 C   0  0
   42.2460    0.9480    0.0000 C   0  0
   41.5320    0.5360    0.0000 C   0  0
   41.5320   -0.2890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:0/16:1(9Z)/0:0)

> <Source_Id>
HMDB07157

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13842

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   39.3960  -10.8090    0.0000 C   0  0
   39.3960  -11.6340    0.0000 C   0  0  1  0  0  0
   38.6820  -12.0470    0.0000 C   0  0
   40.1110  -10.3970    0.0000 O   0  0
   37.9680  -11.6340    0.0000 O   0  0
   40.1110  -12.0470    0.0000 O   0  0
   25.1070  -11.6340    0.0000 C   0  0
   25.8220  -12.0470    0.0000 C   0  0
   26.5360  -11.6340    0.0000 C   0  0
   27.2500  -12.0470    0.0000 C   0  0
   27.9650  -11.6340    0.0000 C   0  0
   28.6790  -12.0470    0.0000 C   0  0
   29.3940  -11.6340    0.0000 C   0  0
   30.1080  -12.0470    0.0000 C   0  0
   30.8230  -11.6340    0.0000 C   0  0
   31.5370  -12.0470    0.0000 C   0  0
   32.2520  -11.6340    0.0000 C   0  0
   32.9660  -12.0470    0.0000 C   0  0
   33.6810  -11.6340    0.0000 C   0  0
   34.3950  -12.0470    0.0000 C   0  0
   35.1100  -11.6340    0.0000 C   0  0
   35.8240  -12.0470    0.0000 C   0  0
   36.5390  -11.6340    0.0000 C   0  0
   37.2530  -12.0470    0.0000 C   0  0
   37.2530  -12.8720    0.0000 O   0  0
   52.9710  -12.0470    0.0000 C   0  0
   52.2570  -11.6340    0.0000 C   0  0
   51.5420  -12.0470    0.0000 C   0  0
   50.8280  -11.6340    0.0000 C   0  0
   50.1140  -12.0470    0.0000 C   0  0
   49.3990  -11.6340    0.0000 C   0  0
   48.6850  -12.0470    0.0000 C   0  0
   47.9700  -11.6340    0.0000 C   0  0
   47.2560  -12.0470    0.0000 C   0  0
   46.5410  -11.6340    0.0000 C   0  0
   45.8270  -12.0470    0.0000 C   0  0
   45.1120  -11.6340    0.0000 C   0  0
   44.3980  -12.0470    0.0000 C   0  0
   43.6830  -11.6340    0.0000 C   0  0
   42.9690  -12.0470    0.0000 C   0  0
   42.2540  -11.6340    0.0000 C   0  0
   41.5400  -12.0470    0.0000 C   0  0
   40.8250  -11.6340    0.0000 C   0  0
   40.8250  -10.8090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:0/0:0)
LMGL02010037

> <Source_Id>
HMDB07158
LMGL02010037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13843

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   40.3580   -0.0040    0.0000 C   0  0
   40.3580    0.8210    0.0000 C   0  0  1  0  0  0
   39.6440    1.2330    0.0000 C   0  0
   41.0730   -0.4170    0.0000 O   0  0
   38.9300    0.8210    0.0000 O   0  0
   41.0730    1.2330    0.0000 O   0  0
   26.0690    0.8210    0.0000 C   0  0
   26.7840    1.2330    0.0000 C   0  0
   27.4980    0.8210    0.0000 C   0  0
   28.2120    1.2330    0.0000 C   0  0
   28.9270    0.8210    0.0000 C   0  0
   29.6410    1.2330    0.0000 C   0  0
   30.3560    0.8210    0.0000 C   0  0
   31.0700    1.2330    0.0000 C   0  0
   31.7850    0.8210    0.0000 C   0  0
   32.4990    1.2330    0.0000 C   0  0
   33.2140    0.8210    0.0000 C   0  0
   33.9280    1.2330    0.0000 C   0  0
   34.6430    0.8210    0.0000 C   0  0
   35.3570    1.2330    0.0000 C   0  0
   36.0720    0.8210    0.0000 C   0  0
   36.7860    1.2330    0.0000 C   0  0
   37.5010    0.8210    0.0000 C   0  0
   38.2150    1.2330    0.0000 C   0  0
   38.2150    2.0580    0.0000 O   0  0
   47.5030    4.9460    0.0000 C   0  0
   48.2180    4.5330    0.0000 C   0  0
   48.2180    3.7080    0.0000 C   0  0
   48.9320    3.2960    0.0000 C   0  0
   48.9320    2.4710    0.0000 C   0  0
   49.6470    2.0580    0.0000 C   0  0
   49.6470    1.2330    0.0000 C   0  0
   48.9320    0.8210    0.0000 C   0  0
   48.2180    1.2330    0.0000 C   0  0
   47.5030    0.8210    0.0000 C   0  0
   46.7890    1.2330    0.0000 C   0  0
   46.0740    0.8210    0.0000 C   0  0
   45.3600    1.2330    0.0000 C   0  0
   44.6450    0.8210    0.0000 C   0  0
   43.9310    1.2330    0.0000 C   0  0
   43.2160    0.8210    0.0000 C   0  0
   42.5020    1.2330    0.0000 C   0  0
   41.7870    0.8210    0.0000 C   0  0
   41.7870   -0.0040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:1(11Z)/0:0)

> <Source_Id>
HMDB07159

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13844

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   39.9460    0.0120    0.0000 C   0  0
   39.9460    0.8360    0.0000 C   0  0  1  0  0  0
   39.2320    1.2490    0.0000 C   0  0
   40.6600   -0.4010    0.0000 O   0  0
   38.5170    0.8360    0.0000 O   0  0
   40.6600    1.2490    0.0000 O   0  0
   25.6560    0.8360    0.0000 C   0  0
   26.3710    1.2490    0.0000 C   0  0
   27.0860    0.8360    0.0000 C   0  0
   27.8000    1.2490    0.0000 C   0  0
   28.5140    0.8360    0.0000 C   0  0
   29.2290    1.2490    0.0000 C   0  0
   29.9430    0.8360    0.0000 C   0  0
   30.6580    1.2490    0.0000 C   0  0
   31.3720    0.8360    0.0000 C   0  0
   32.0870    1.2490    0.0000 C   0  0
   32.8010    0.8360    0.0000 C   0  0
   33.5160    1.2490    0.0000 C   0  0
   34.2300    0.8360    0.0000 C   0  0
   34.9450    1.2490    0.0000 C   0  0
   35.6590    0.8360    0.0000 C   0  0
   36.3740    1.2490    0.0000 C   0  0
   37.0880    0.8360    0.0000 C   0  0
   37.8020    1.2490    0.0000 C   0  0
   37.8020    2.0740    0.0000 O   0  0
   44.9470    6.1990    0.0000 C   0  0
   45.6620    5.7860    0.0000 C   0  0
   45.6620    4.9620    0.0000 C   0  0
   46.3760    4.5490    0.0000 C   0  0
   46.3760    3.7240    0.0000 C   0  0
   47.0910    3.3120    0.0000 C   0  0
   47.0910    2.4860    0.0000 C   0  0
   47.8050    2.0740    0.0000 C   0  0
   47.8050    1.2490    0.0000 C   0  0
   47.0910    0.8360    0.0000 C   0  0
   46.3760    1.2490    0.0000 C   0  0
   45.6620    0.8360    0.0000 C   0  0
   44.9470    1.2490    0.0000 C   0  0
   44.2330    0.8360    0.0000 C   0  0
   43.5180    1.2490    0.0000 C   0  0
   42.8040    0.8360    0.0000 C   0  0
   42.0890    1.2490    0.0000 C   0  0
   41.3750    0.8360    0.0000 C   0  0
   41.3750    0.0120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:1(9Z)/0:0)
LMGL02010043

> <Source_Id>
HMDB07160
LMGL02010043

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13845

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   40.1380   -0.0680    0.0000 C   0  0
   40.1380    0.7570    0.0000 C   0  0  1  0  0  0
   39.4240    1.1700    0.0000 C   0  0
   40.8530   -0.4800    0.0000 O   0  0
   38.7100    0.7570    0.0000 O   0  0
   40.8530    1.1700    0.0000 O   0  0
   25.8490    0.7570    0.0000 C   0  0
   26.5640    1.1700    0.0000 C   0  0
   27.2780    0.7570    0.0000 C   0  0
   27.9920    1.1700    0.0000 C   0  0
   28.7070    0.7570    0.0000 C   0  0
   29.4210    1.1700    0.0000 C   0  0
   30.1360    0.7570    0.0000 C   0  0
   30.8500    1.1700    0.0000 C   0  0
   31.5650    0.7570    0.0000 C   0  0
   32.2790    1.1700    0.0000 C   0  0
   32.9940    0.7570    0.0000 C   0  0
   33.7080    1.1700    0.0000 C   0  0
   34.4230    0.7570    0.0000 C   0  0
   35.1370    1.1700    0.0000 C   0  0
   35.8520    0.7570    0.0000 C   0  0
   36.5660    1.1700    0.0000 C   0  0
   37.2810    0.7570    0.0000 C   0  0
   37.9950    1.1700    0.0000 C   0  0
   37.9950    1.9950    0.0000 O   0  0
   45.1400    3.6450    0.0000 C   0  0
   45.8540    3.2320    0.0000 C   0  0
   46.5690    3.6450    0.0000 C   0  0
   47.2830    3.2320    0.0000 C   0  0
   47.9980    3.6450    0.0000 C   0  0
   48.7120    3.2320    0.0000 C   0  0
   48.7120    2.4070    0.0000 C   0  0
   47.9980    1.9950    0.0000 C   0  0
   47.9980    1.1700    0.0000 C   0  0
   47.2830    0.7570    0.0000 C   0  0
   46.5690    1.1700    0.0000 C   0  0
   45.8540    0.7570    0.0000 C   0  0
   45.1400    1.1700    0.0000 C   0  0
   44.4250    0.7570    0.0000 C   0  0
   43.7110    1.1700    0.0000 C   0  0
   42.9960    0.7570    0.0000 C   0  0
   42.2820    1.1700    0.0000 C   0  0
   41.5670    0.7570    0.0000 C   0  0
   41.5670   -0.0680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:2(9Z,12Z)/0:0)
LMGL02010050

> <Source_Id>
HMDB07161
LMGL02010050

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13846

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   38.5990   -9.6730    0.0000 C   0  0
   38.5990  -10.4980    0.0000 C   0  0  1  0  0  0
   37.8840  -10.9100    0.0000 C   0  0
   39.3130   -9.2600    0.0000 O   0  0
   37.1700  -10.4980    0.0000 O   0  0
   39.3130  -10.9100    0.0000 O   0  0
   24.3100  -10.4980    0.0000 C   0  0
   25.0240  -10.9100    0.0000 C   0  0
   25.7380  -10.4980    0.0000 C   0  0
   26.4530  -10.9100    0.0000 C   0  0
   27.1670  -10.4980    0.0000 C   0  0
   27.8820  -10.9100    0.0000 C   0  0
   28.5960  -10.4980    0.0000 C   0  0
   29.3110  -10.9100    0.0000 C   0  0
   30.0250  -10.4980    0.0000 C   0  0
   30.7400  -10.9100    0.0000 C   0  0
   31.4540  -10.4980    0.0000 C   0  0
   32.1690  -10.9100    0.0000 C   0  0
   32.8830  -10.4980    0.0000 C   0  0
   33.5980  -10.9100    0.0000 C   0  0
   34.3120  -10.4980    0.0000 C   0  0
   35.0270  -10.9100    0.0000 C   0  0
   35.7410  -10.4980    0.0000 C   0  0
   36.4560  -10.9100    0.0000 C   0  0
   36.4560  -11.7350    0.0000 O   0  0
   41.4570   -9.6730    0.0000 C   0  0
   42.1710   -9.2600    0.0000 C   0  0
   42.1710   -8.4350    0.0000 C   0  0
   42.8860   -8.0230    0.0000 C   0  0
   42.8860   -7.1980    0.0000 C   0  0
   43.6000   -6.7850    0.0000 C   0  0
   44.3150   -7.1980    0.0000 C   0  0
   44.3150   -8.0230    0.0000 C   0  0
   45.0290   -8.4350    0.0000 C   0  0
   45.0290   -9.2600    0.0000 C   0  0
   44.3150   -9.6730    0.0000 C   0  0
   44.3150  -10.4980    0.0000 C   0  0
   43.6000  -10.9100    0.0000 C   0  0
   42.8860  -10.4980    0.0000 C   0  0
   42.1710  -10.9100    0.0000 C   0  0
   41.4570  -10.4980    0.0000 C   0  0
   40.7420  -10.9100    0.0000 C   0  0
   40.0280  -10.4980    0.0000 C   0  0
   40.0280   -9.6730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13847

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   40.1380    0.0500    0.0000 C   0  0
   40.1380    0.8750    0.0000 C   0  0  1  0  0  0
   39.4240    1.2870    0.0000 C   0  0
   40.8530   -0.3630    0.0000 O   0  0
   38.7100    0.8750    0.0000 O   0  0
   40.8530    1.2870    0.0000 O   0  0
   25.8490    0.8750    0.0000 C   0  0
   26.5640    1.2870    0.0000 C   0  0
   27.2780    0.8750    0.0000 C   0  0
   27.9920    1.2870    0.0000 C   0  0
   28.7070    0.8750    0.0000 C   0  0
   29.4210    1.2870    0.0000 C   0  0
   30.1360    0.8750    0.0000 C   0  0
   30.8500    1.2870    0.0000 C   0  0
   31.5650    0.8750    0.0000 C   0  0
   32.2790    1.2870    0.0000 C   0  0
   32.9940    0.8750    0.0000 C   0  0
   33.7080    1.2870    0.0000 C   0  0
   34.4230    0.8750    0.0000 C   0  0
   35.1370    1.2870    0.0000 C   0  0
   35.8520    0.8750    0.0000 C   0  0
   36.5660    1.2870    0.0000 C   0  0
   37.2810    0.8750    0.0000 C   0  0
   37.9950    1.2870    0.0000 C   0  0
   37.9950    2.1120    0.0000 O   0  0
   45.8540    5.0000    0.0000 C   0  0
   46.5690    4.5870    0.0000 C   0  0
   47.2830    5.0000    0.0000 C   0  0
   47.9980    4.5870    0.0000 C   0  0
   47.9980    3.7620    0.0000 C   0  0
   48.7120    3.3500    0.0000 C   0  0
   48.7120    2.5250    0.0000 C   0  0
   47.9980    2.1120    0.0000 C   0  0
   47.9980    1.2870    0.0000 C   0  0
   47.2830    0.8750    0.0000 C   0  0
   46.5690    1.2870    0.0000 C   0  0
   45.8540    0.8750    0.0000 C   0  0
   45.1400    1.2870    0.0000 C   0  0
   44.4250    0.8750    0.0000 C   0  0
   43.7110    1.2870    0.0000 C   0  0
   42.9960    0.8750    0.0000 C   0  0
   42.2820    1.2870    0.0000 C   0  0
   41.5670    0.8750    0.0000 C   0  0
   41.5670    0.0500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:3(9Z,12Z,15Z)/0:0)
LMGL02010057

> <Source_Id>
HMDB07163
LMGL02010057

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13848

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   38.5990   -9.5360    0.0000 C   0  0
   38.5990  -10.3620    0.0000 C   0  0  1  0  0  0
   37.8840  -10.7740    0.0000 C   0  0
   39.3130   -9.1240    0.0000 O   0  0
   37.1700  -10.3620    0.0000 O   0  0
   39.3130  -10.7740    0.0000 O   0  0
   24.3100  -10.3620    0.0000 C   0  0
   25.0240  -10.7740    0.0000 C   0  0
   25.7380  -10.3620    0.0000 C   0  0
   26.4530  -10.7740    0.0000 C   0  0
   27.1670  -10.3620    0.0000 C   0  0
   27.8820  -10.7740    0.0000 C   0  0
   28.5960  -10.3620    0.0000 C   0  0
   29.3110  -10.7740    0.0000 C   0  0
   30.0250  -10.3620    0.0000 C   0  0
   30.7400  -10.7740    0.0000 C   0  0
   31.4540  -10.3620    0.0000 C   0  0
   32.1690  -10.7740    0.0000 C   0  0
   32.8830  -10.3620    0.0000 C   0  0
   33.5980  -10.7740    0.0000 C   0  0
   34.3120  -10.3620    0.0000 C   0  0
   35.0270  -10.7740    0.0000 C   0  0
   35.7410  -10.3620    0.0000 C   0  0
   36.4560  -10.7740    0.0000 C   0  0
   36.4560  -11.5990    0.0000 O   0  0
   40.7420   -8.2990    0.0000 C   0  0
   41.4570   -7.8860    0.0000 C   0  0
   41.4570   -7.0620    0.0000 C   0  0
   42.1710   -6.6490    0.0000 C   0  0
   42.8860   -7.0620    0.0000 C   0  0
   43.6000   -6.6490    0.0000 C   0  0
   44.3150   -7.0620    0.0000 C   0  0
   44.3150   -7.8860    0.0000 C   0  0
   45.0290   -8.2990    0.0000 C   0  0
   45.0290   -9.1240    0.0000 C   0  0
   44.3150   -9.5360    0.0000 C   0  0
   44.3150  -10.3620    0.0000 C   0  0
   43.6000  -10.7740    0.0000 C   0  0
   42.8860  -10.3620    0.0000 C   0  0
   42.1710  -10.7740    0.0000 C   0  0
   41.4570  -10.3620    0.0000 C   0  0
   40.7420  -10.7740    0.0000 C   0  0
   40.0280  -10.3620    0.0000 C   0  0
   40.0280   -9.5360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07164

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13849

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   39.5980  -11.1560    0.0000 C   0  0
   39.5980  -11.9810    0.0000 C   0  0  1  0  0  0
   38.8830  -12.3940    0.0000 C   0  0
   40.3120  -10.7440    0.0000 O   0  0
   38.1690  -11.9810    0.0000 O   0  0
   40.3120  -12.3940    0.0000 O   0  0
   25.3080  -11.9810    0.0000 C   0  0
   26.0230  -12.3940    0.0000 C   0  0
   26.7370  -11.9810    0.0000 C   0  0
   27.4520  -12.3940    0.0000 C   0  0
   28.1660  -11.9810    0.0000 C   0  0
   28.8810  -12.3940    0.0000 C   0  0
   29.5950  -11.9810    0.0000 C   0  0
   30.3100  -12.3940    0.0000 C   0  0
   31.0240  -11.9810    0.0000 C   0  0
   31.7390  -12.3940    0.0000 C   0  0
   32.4530  -11.9810    0.0000 C   0  0
   33.1680  -12.3940    0.0000 C   0  0
   33.8820  -11.9810    0.0000 C   0  0
   34.5970  -12.3940    0.0000 C   0  0
   35.3110  -11.9810    0.0000 C   0  0
   36.0260  -12.3940    0.0000 C   0  0
   36.7400  -11.9810    0.0000 C   0  0
   37.4540  -12.3940    0.0000 C   0  0
   37.4540  -13.2190    0.0000 O   0  0
   54.6020  -12.3940    0.0000 C   0  0
   53.8870  -11.9810    0.0000 C   0  0
   53.1730  -12.3940    0.0000 C   0  0
   52.4580  -11.9810    0.0000 C   0  0
   51.7440  -12.3940    0.0000 C   0  0
   51.0290  -11.9810    0.0000 C   0  0
   50.3150  -12.3940    0.0000 C   0  0
   49.6000  -11.9810    0.0000 C   0  0
   48.8860  -12.3940    0.0000 C   0  0
   48.1720  -11.9810    0.0000 C   0  0
   47.4570  -12.3940    0.0000 C   0  0
   46.7430  -11.9810    0.0000 C   0  0
   46.0280  -12.3940    0.0000 C   0  0
   45.3140  -11.9810    0.0000 C   0  0
   44.5990  -12.3940    0.0000 C   0  0
   43.8850  -11.9810    0.0000 C   0  0
   43.1700  -12.3940    0.0000 C   0  0
   42.4560  -11.9810    0.0000 C   0  0
   41.7410  -12.3940    0.0000 C   0  0
   41.0270  -11.9810    0.0000 C   0  0
   41.0270  -11.1560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:0/0:0)
LMGL02010073

> <Source_Id>
HMDB07165
LMGL02010073

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13850

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   40.1900    0.3020    0.0000 C   0  0
   40.1900    1.1270    0.0000 C   0  0  1  0  0  0
   39.4750    1.5390    0.0000 C   0  0
   40.9040   -0.1110    0.0000 O   0  0
   38.7600    1.1270    0.0000 O   0  0
   40.9040    1.5390    0.0000 O   0  0
   25.9000    1.1270    0.0000 C   0  0
   26.6140    1.5390    0.0000 C   0  0
   27.3290    1.1270    0.0000 C   0  0
   28.0440    1.5390    0.0000 C   0  0
   28.7580    1.1270    0.0000 C   0  0
   29.4720    1.5390    0.0000 C   0  0
   30.1870    1.1270    0.0000 C   0  0
   30.9010    1.5390    0.0000 C   0  0
   31.6160    1.1270    0.0000 C   0  0
   32.3300    1.5390    0.0000 C   0  0
   33.0450    1.1270    0.0000 C   0  0
   33.7590    1.5390    0.0000 C   0  0
   34.4740    1.1270    0.0000 C   0  0
   35.1880    1.5390    0.0000 C   0  0
   35.9030    1.1270    0.0000 C   0  0
   36.6170    1.5390    0.0000 C   0  0
   37.3320    1.1270    0.0000 C   0  0
   38.0460    1.5390    0.0000 C   0  0
   38.0460    2.3640    0.0000 O   0  0
   46.6200    6.4890    0.0000 C   0  0
   47.3340    6.0770    0.0000 C   0  0
   47.3340    5.2520    0.0000 C   0  0
   48.0490    4.8390    0.0000 C   0  0
   48.0490    4.0140    0.0000 C   0  0
   48.7630    3.6020    0.0000 C   0  0
   48.7630    2.7770    0.0000 C   0  0
   49.4780    2.3640    0.0000 C   0  0
   49.4780    1.5390    0.0000 C   0  0
   48.7630    1.1270    0.0000 C   0  0
   48.0490    1.5390    0.0000 C   0  0
   47.3340    1.1270    0.0000 C   0  0
   46.6200    1.5390    0.0000 C   0  0
   45.9050    1.1270    0.0000 C   0  0
   45.1910    1.5390    0.0000 C   0  0
   44.4760    1.1270    0.0000 C   0  0
   43.7620    1.5390    0.0000 C   0  0
   43.0470    1.1270    0.0000 C   0  0
   42.3330    1.5390    0.0000 C   0  0
   41.6180    1.1270    0.0000 C   0  0
   41.6180    0.3020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:1(11Z)/0:0)
LMGL02010082

> <Source_Id>
HMDB07166
LMGL02010082

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13851

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   40.3740    0.2260    0.0000 C   0  0
   40.3740    1.0510    0.0000 C   0  0  1  0  0  0
   39.6590    1.4630    0.0000 C   0  0
   41.0880   -0.1870    0.0000 O   0  0
   38.9450    1.0510    0.0000 O   0  0
   41.0880    1.4630    0.0000 O   0  0
   26.0840    1.0510    0.0000 C   0  0
   26.7990    1.4630    0.0000 C   0  0
   27.5130    1.0510    0.0000 C   0  0
   28.2280    1.4630    0.0000 C   0  0
   28.9420    1.0510    0.0000 C   0  0
   29.6570    1.4630    0.0000 C   0  0
   30.3710    1.0510    0.0000 C   0  0
   31.0860    1.4630    0.0000 C   0  0
   31.8000    1.0510    0.0000 C   0  0
   32.5150    1.4630    0.0000 C   0  0
   33.2290    1.0510    0.0000 C   0  0
   33.9440    1.4630    0.0000 C   0  0
   34.6580    1.0510    0.0000 C   0  0
   35.3720    1.4630    0.0000 C   0  0
   36.0870    1.0510    0.0000 C   0  0
   36.8010    1.4630    0.0000 C   0  0
   37.5160    1.0510    0.0000 C   0  0
   38.2300    1.4630    0.0000 C   0  0
   38.2300    2.2880    0.0000 O   0  0
   46.8040    3.9380    0.0000 C   0  0
   47.5180    3.5260    0.0000 C   0  0
   48.2330    3.9380    0.0000 C   0  0
   48.9470    3.5260    0.0000 C   0  0
   49.6620    3.9380    0.0000 C   0  0
   50.3760    3.5260    0.0000 C   0  0
   50.3760    2.7010    0.0000 C   0  0
   49.6620    2.2880    0.0000 C   0  0
   49.6620    1.4630    0.0000 C   0  0
   48.9470    1.0510    0.0000 C   0  0
   48.2330    1.4630    0.0000 C   0  0
   47.5180    1.0510    0.0000 C   0  0
   46.8040    1.4630    0.0000 C   0  0
   46.0900    1.0510    0.0000 C   0  0
   45.3750    1.4630    0.0000 C   0  0
   44.6610    1.0510    0.0000 C   0  0
   43.9460    1.4630    0.0000 C   0  0
   43.2320    1.0510    0.0000 C   0  0
   42.5170    1.4630    0.0000 C   0  0
   41.8030    1.0510    0.0000 C   0  0
   41.8030    0.2260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:2(11Z,14Z)/0:0)
LMGL02010091

> <Source_Id>
HMDB07167
LMGL02010091

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13852

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   38.7150    0.2930    0.0000 C   0  0
   38.7150    1.1180    0.0000 C   0  0  1  0  0  0
   38.0000    1.5310    0.0000 C   0  0
   39.4300   -0.1190    0.0000 O   0  0
   37.2860    1.1180    0.0000 O   0  0
   39.4300    1.5310    0.0000 O   0  0
   24.4260    1.1180    0.0000 C   0  0
   25.1400    1.5310    0.0000 C   0  0
   25.8540    1.1180    0.0000 C   0  0
   26.5690    1.5310    0.0000 C   0  0
   27.2840    1.1180    0.0000 C   0  0
   27.9980    1.5310    0.0000 C   0  0
   28.7120    1.1180    0.0000 C   0  0
   29.4270    1.5310    0.0000 C   0  0
   30.1410    1.1180    0.0000 C   0  0
   30.8560    1.5310    0.0000 C   0  0
   31.5700    1.1180    0.0000 C   0  0
   32.2850    1.5310    0.0000 C   0  0
   32.9990    1.1180    0.0000 C   0  0
   33.7140    1.5310    0.0000 C   0  0
   34.4280    1.1180    0.0000 C   0  0
   35.1430    1.5310    0.0000 C   0  0
   35.8570    1.1180    0.0000 C   0  0
   36.5720    1.5310    0.0000 C   0  0
   36.5720    2.3560    0.0000 O   0  0
   39.4300    8.9560    0.0000 C   0  0
   40.1440    8.5430    0.0000 C   0  0
   40.1440    7.7180    0.0000 C   0  0
   40.8580    7.3060    0.0000 C   0  0
   40.8580    6.4810    0.0000 C   0  0
   41.5730    6.0680    0.0000 C   0  0
   41.5730    5.2430    0.0000 C   0  0
   42.2870    4.8310    0.0000 C   0  0
   43.0020    5.2430    0.0000 C   0  0
   43.7160    4.8310    0.0000 C   0  0
   43.7160    4.0060    0.0000 C   0  0
   44.4310    3.5930    0.0000 C   0  0
   44.4310    2.7680    0.0000 C   0  0
   43.7160    2.3560    0.0000 C   0  0
   43.7160    1.5310    0.0000 C   0  0
   43.0020    1.1180    0.0000 C   0  0
   42.2870    1.5310    0.0000 C   0  0
   41.5730    1.1180    0.0000 C   0  0
   40.8580    1.5310    0.0000 C   0  0
   40.1440    1.1180    0.0000 C   0  0
   40.1440    0.2930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07168

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
13853

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   38.8340  -10.0680    0.0000 C   0  0
   38.8340  -10.8930    0.0000 C   0  0  1  0  0  0
   38.1200  -11.3060    0.0000 C   0  0
   39.5490   -9.6560    0.0000 O   0  0
   37.4050  -10.8930    0.0000 O   0  0
   39.5490  -11.3060    0.0000 O   0  0
   24.5450  -10.8930    0.0000 C   0  0
   25.2590  -11.3060    0.0000 C   0  0
   25.9740  -10.8930    0.0000 C   0  0
   26.6880  -11.3060    0.0000 C   0  0
   27.4030  -10.8930    0.0000 C   0  0
   28.1170  -11.3060    0.0000 C   0  0
   28.8320  -10.8930    0.0000 C   0  0
   29.5460  -11.3060    0.0000 C   0  0
   30.2610  -10.8930    0.0000 C   0  0
   30.9750  -11.3060    0.0000 C   0  0
   31.6900  -10.8930    0.0000 C   0  0
   32.4040  -11.3060    0.0000 C   0  0
   33.1180  -10.8930    0.0000 C   0  0
   33.8330  -11.3060    0.0000 C   0  0
   34.5480  -10.8930    0.0000 C   0  0
   35.2620  -11.3060    0.0000 C   0  0
   35.9760  -10.8930    0.0000 C   0  0
   36.6910  -11.3060    0.0000 C   0  0
   36.6910  -12.1310    0.0000 O   0  0
   43.1210  -10.0680    0.0000 C   0  0
   43.8360   -9.6560    0.0000 C   0  0
   43.8360   -8.8310    0.0000 C   0  0
   44.5500   -8.4180    0.0000 C   0  0
   44.5500   -7.5930    0.0000 C   0  0
   45.2640   -7.1810    0.0000 C   0  0
   45.9790   -7.5930    0.0000 C   0  0
   45.9790   -8.4180    0.0000 C   0  0
   46.6940   -8.8310    0.0000 C   0  0
   46.6940   -9.6560    0.0000 C   0  0
   45.9790  -10.0680    0.0000 C   0  0
   45.9790  -10.8930    0.0000 C   0  0
   45.2640  -11.3060    0.0000 C   0  0
   44.5500  -10.8930    0.0000 C   0  0
   43.8360  -11.3060    0.0000 C   0  0
   43.1210  -10.8930    0.0000 C   0  0
   42.4070  -11.3060    0.0000 C   0  0
   41.6920  -10.8930    0.0000 C   0  0
   40.9780  -11.3060    0.0000 C   0  0
   40.2630  -10.8930    0.0000 C   0  0
   40.2630  -10.0680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:3(8Z,11Z,14Z)/0:0)
LMGL02010101

> <Source_Id>
HMDB07169
LMGL02010101

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13854

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   39.1100   -0.0870    0.0000 C   0  0
   39.1100    0.7380    0.0000 C   0  0  1  0  0  0
   38.3960    1.1510    0.0000 C   0  0
   39.8240   -0.4990    0.0000 O   0  0
   37.6810    0.7380    0.0000 O   0  0
   39.8240    1.1510    0.0000 O   0  0
   24.8200    0.7380    0.0000 C   0  0
   25.5350    1.1510    0.0000 C   0  0
   26.2500    0.7380    0.0000 C   0  0
   26.9640    1.1510    0.0000 C   0  0
   27.6780    0.7380    0.0000 C   0  0
   28.3930    1.1510    0.0000 C   0  0
   29.1070    0.7380    0.0000 C   0  0
   29.8220    1.1510    0.0000 C   0  0
   30.5360    0.7380    0.0000 C   0  0
   31.2510    1.1510    0.0000 C   0  0
   31.9650    0.7380    0.0000 C   0  0
   32.6800    1.1510    0.0000 C   0  0
   33.3940    0.7380    0.0000 C   0  0
   34.1090    1.1510    0.0000 C   0  0
   34.8230    0.7380    0.0000 C   0  0
   35.5380    1.1510    0.0000 C   0  0
   36.2520    0.7380    0.0000 C   0  0
   36.9660    1.1510    0.0000 C   0  0
   36.9660    1.9760    0.0000 O   0  0
   43.3970    2.3880    0.0000 C   0  0
   42.6820    1.9760    0.0000 C   0  0
   41.9680    2.3880    0.0000 C   0  0
   41.9680    3.2130    0.0000 C   0  0
   41.2530    3.6260    0.0000 C   0  0
   41.2530    4.4510    0.0000 C   0  0
   41.9680    4.8630    0.0000 C   0  0
   42.6820    4.4510    0.0000 C   0  0
   43.3970    4.8630    0.0000 C   0  0
   44.1110    4.4510    0.0000 C   0  0
   44.1110    3.6260    0.0000 C   0  0
   44.8260    3.2130    0.0000 C   0  0
   44.8260    2.3880    0.0000 C   0  0
   44.1110    1.9760    0.0000 C   0  0
   44.1110    1.1510    0.0000 C   0  0
   43.3970    0.7380    0.0000 C   0  0
   42.6820    1.1510    0.0000 C   0  0
   41.9680    0.7380    0.0000 C   0  0
   41.2530    1.1510    0.0000 C   0  0
   40.5390    0.7380    0.0000 C   0  0
   40.5390   -0.0870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010111

> <Source_Id>
HMDB07170
LMGL02010111

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13855

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   38.8340   -9.9380    0.0000 C   0  0
   38.8340  -10.7630    0.0000 C   0  0  1  0  0  0
   38.1200  -11.1750    0.0000 C   0  0
   39.5490   -9.5250    0.0000 O   0  0
   37.4050  -10.7630    0.0000 O   0  0
   39.5490  -11.1750    0.0000 O   0  0
   24.5450  -10.7630    0.0000 C   0  0
   25.2590  -11.1750    0.0000 C   0  0
   25.9740  -10.7630    0.0000 C   0  0
   26.6880  -11.1750    0.0000 C   0  0
   27.4030  -10.7630    0.0000 C   0  0
   28.1170  -11.1750    0.0000 C   0  0
   28.8320  -10.7630    0.0000 C   0  0
   29.5460  -11.1750    0.0000 C   0  0
   30.2610  -10.7630    0.0000 C   0  0
   30.9750  -11.1750    0.0000 C   0  0
   31.6900  -10.7630    0.0000 C   0  0
   32.4040  -11.1750    0.0000 C   0  0
   33.1180  -10.7630    0.0000 C   0  0
   33.8330  -11.1750    0.0000 C   0  0
   34.5480  -10.7630    0.0000 C   0  0
   35.2620  -11.1750    0.0000 C   0  0
   35.9760  -10.7630    0.0000 C   0  0
   36.6910  -11.1750    0.0000 C   0  0
   36.6910  -12.0000    0.0000 O   0  0
   42.4070   -8.7000    0.0000 C   0  0
   43.1210   -8.2880    0.0000 C   0  0
   43.1210   -7.4630    0.0000 C   0  0
   43.8360   -7.0500    0.0000 C   0  0
   44.5500   -7.4630    0.0000 C   0  0
   45.2640   -7.0500    0.0000 C   0  0
   45.9790   -7.4630    0.0000 C   0  0
   45.9790   -8.2880    0.0000 C   0  0
   46.6940   -8.7000    0.0000 C   0  0
   46.6940   -9.5250    0.0000 C   0  0
   45.9790   -9.9380    0.0000 C   0  0
   45.9790  -10.7630    0.0000 C   0  0
   45.2640  -11.1750    0.0000 C   0  0
   44.5500  -10.7630    0.0000 C   0  0
   43.8360  -11.1750    0.0000 C   0  0
   43.1210  -10.7630    0.0000 C   0  0
   42.4070  -11.1750    0.0000 C   0  0
   41.6920  -10.7630    0.0000 C   0  0
   40.9780  -11.1750    0.0000 C   0  0
   40.2630  -10.7630    0.0000 C   0  0
   40.2630   -9.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07171

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13856

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   39.0050   -0.1560    0.0000 C   0  0
   39.0050    0.6680    0.0000 C   0  0  1  0  0  0
   38.2900    1.0810    0.0000 C   0  0
   39.7190   -0.5690    0.0000 O   0  0
   37.5760    0.6680    0.0000 O   0  0
   39.7190    1.0810    0.0000 O   0  0
   24.7150    0.6680    0.0000 C   0  0
   25.4300    1.0810    0.0000 C   0  0
   26.1440    0.6680    0.0000 C   0  0
   26.8590    1.0810    0.0000 C   0  0
   27.5730    0.6680    0.0000 C   0  0
   28.2880    1.0810    0.0000 C   0  0
   29.0020    0.6680    0.0000 C   0  0
   29.7160    1.0810    0.0000 C   0  0
   30.4310    0.6680    0.0000 C   0  0
   31.1450    1.0810    0.0000 C   0  0
   31.8600    0.6680    0.0000 C   0  0
   32.5740    1.0810    0.0000 C   0  0
   33.2890    0.6680    0.0000 C   0  0
   34.0030    1.0810    0.0000 C   0  0
   34.7180    0.6680    0.0000 C   0  0
   35.4320    1.0810    0.0000 C   0  0
   36.1470    0.6680    0.0000 C   0  0
   36.8610    1.0810    0.0000 C   0  0
   36.8610    1.9060    0.0000 O   0  0
   41.8620    2.3180    0.0000 C   0  0
   41.1480    1.9060    0.0000 C   0  0
   40.4340    2.3180    0.0000 C   0  0
   40.4340    3.1440    0.0000 C   0  0
   41.1480    3.5560    0.0000 C   0  0
   41.1480    4.3810    0.0000 C   0  0
   41.8620    4.7940    0.0000 C   0  0
   42.5770    4.3810    0.0000 C   0  0
   43.2910    4.7940    0.0000 C   0  0
   44.0060    4.3810    0.0000 C   0  0
   44.0060    3.5560    0.0000 C   0  0
   44.7200    3.1440    0.0000 C   0  0
   44.7200    2.3180    0.0000 C   0  0
   44.0060    1.9060    0.0000 C   0  0
   44.0060    1.0810    0.0000 C   0  0
   43.2910    0.6680    0.0000 C   0  0
   42.5770    1.0810    0.0000 C   0  0
   41.8620    0.6680    0.0000 C   0  0
   41.1480    1.0810    0.0000 C   0  0
   40.4340    0.6680    0.0000 C   0  0
   40.4340   -0.1560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010122

> <Source_Id>
HMDB07172
LMGL02010122

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13857

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   39.7750  -11.5040    0.0000 C   0  0
   39.7750  -12.3290    0.0000 C   0  0  1  0  0  0
   39.0600  -12.7420    0.0000 C   0  0
   40.4900  -11.0920    0.0000 O   0  0
   38.3460  -12.3290    0.0000 O   0  0
   40.4900  -12.7420    0.0000 O   0  0
   25.4860  -12.3290    0.0000 C   0  0
   26.2000  -12.7420    0.0000 C   0  0
   26.9140  -12.3290    0.0000 C   0  0
   27.6290  -12.7420    0.0000 C   0  0
   28.3440  -12.3290    0.0000 C   0  0
   29.0580  -12.7420    0.0000 C   0  0
   29.7720  -12.3290    0.0000 C   0  0
   30.4870  -12.7420    0.0000 C   0  0
   31.2010  -12.3290    0.0000 C   0  0
   31.9160  -12.7420    0.0000 C   0  0
   32.6300  -12.3290    0.0000 C   0  0
   33.3450  -12.7420    0.0000 C   0  0
   34.0590  -12.3290    0.0000 C   0  0
   34.7740  -12.7420    0.0000 C   0  0
   35.4880  -12.3290    0.0000 C   0  0
   36.2030  -12.7420    0.0000 C   0  0
   36.9170  -12.3290    0.0000 C   0  0
   37.6320  -12.7420    0.0000 C   0  0
   37.6320  -13.5670    0.0000 O   0  0
   56.2080  -12.7420    0.0000 C   0  0
   55.4930  -12.3290    0.0000 C   0  0
   54.7790  -12.7420    0.0000 C   0  0
   54.0640  -12.3290    0.0000 C   0  0
   53.3500  -12.7420    0.0000 C   0  0
   52.6360  -12.3290    0.0000 C   0  0
   51.9210  -12.7420    0.0000 C   0  0
   51.2060  -12.3290    0.0000 C   0  0
   50.4920  -12.7420    0.0000 C   0  0
   49.7780  -12.3290    0.0000 C   0  0
   49.0630  -12.7420    0.0000 C   0  0
   48.3490  -12.3290    0.0000 C   0  0
   47.6340  -12.7420    0.0000 C   0  0
   46.9200  -12.3290    0.0000 C   0  0
   46.2050  -12.7420    0.0000 C   0  0
   45.4910  -12.3290    0.0000 C   0  0
   44.7760  -12.7420    0.0000 C   0  0
   44.0620  -12.3290    0.0000 C   0  0
   43.3470  -12.7420    0.0000 C   0  0
   42.6330  -12.3290    0.0000 C   0  0
   41.9180  -12.7420    0.0000 C   0  0
   41.2040  -12.3290    0.0000 C   0  0
   41.2040  -11.5040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:0/0:0)
LMGL02010145

> <Source_Id>
HMDB07173
LMGL02010145

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13858

> <Molecular_Formula>
C43H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.4050    0.5980    0.0000 C   0  0
   40.4050    1.4230    0.0000 C   0  0  1  0  0  0
   39.6910    1.8350    0.0000 C   0  0
   41.1200    0.1850    0.0000 O   0  0
   38.9760    1.4230    0.0000 O   0  0
   41.1200    1.8350    0.0000 O   0  0
   26.1160    1.4230    0.0000 C   0  0
   26.8300    1.8350    0.0000 C   0  0
   27.5450    1.4230    0.0000 C   0  0
   28.2590    1.8350    0.0000 C   0  0
   28.9740    1.4230    0.0000 C   0  0
   29.6880    1.8350    0.0000 C   0  0
   30.4030    1.4230    0.0000 C   0  0
   31.1170    1.8350    0.0000 C   0  0
   31.8320    1.4230    0.0000 C   0  0
   32.5460    1.8350    0.0000 C   0  0
   33.2610    1.4230    0.0000 C   0  0
   33.9750    1.8350    0.0000 C   0  0
   34.6900    1.4230    0.0000 C   0  0
   35.4040    1.8350    0.0000 C   0  0
   36.1180    1.4230    0.0000 C   0  0
   36.8330    1.8350    0.0000 C   0  0
   37.5470    1.4230    0.0000 C   0  0
   38.2620    1.8350    0.0000 C   0  0
   38.2620    2.6600    0.0000 O   0  0
   48.2640    6.7850    0.0000 C   0  0
   48.9790    6.3730    0.0000 C   0  0
   48.9790    5.5480    0.0000 C   0  0
   49.6930    5.1350    0.0000 C   0  0
   49.6930    4.3100    0.0000 C   0  0
   50.4080    3.8980    0.0000 C   0  0
   50.4080    3.0730    0.0000 C   0  0
   51.1220    2.6600    0.0000 C   0  0
   51.1220    1.8350    0.0000 C   0  0
   50.4080    1.4230    0.0000 C   0  0
   49.6930    1.8350    0.0000 C   0  0
   48.9790    1.4230    0.0000 C   0  0
   48.2640    1.8350    0.0000 C   0  0
   47.5500    1.4230    0.0000 C   0  0
   46.8360    1.8350    0.0000 C   0  0
   46.1210    1.4230    0.0000 C   0  0
   45.4070    1.8350    0.0000 C   0  0
   44.6920    1.4230    0.0000 C   0  0
   43.9780    1.8350    0.0000 C   0  0
   43.2630    1.4230    0.0000 C   0  0
   42.5490    1.8350    0.0000 C   0  0
   41.8340    1.4230    0.0000 C   0  0
   41.8340    0.5980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:1(13Z)/0:0)
LMGL02010157

> <Source_Id>
HMDB07174
LMGL02010157

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13859

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.5820    0.5250    0.0000 C   0  0
   40.5820    1.3500    0.0000 C   0  0  1  0  0  0
   39.8680    1.7620    0.0000 C   0  0
   41.2960    0.1120    0.0000 O   0  0
   39.1530    1.3500    0.0000 O   0  0
   41.2960    1.7620    0.0000 O   0  0
   26.2930    1.3500    0.0000 C   0  0
   27.0070    1.7620    0.0000 C   0  0
   27.7220    1.3500    0.0000 C   0  0
   28.4360    1.7620    0.0000 C   0  0
   29.1500    1.3500    0.0000 C   0  0
   29.8650    1.7620    0.0000 C   0  0
   30.5800    1.3500    0.0000 C   0  0
   31.2940    1.7620    0.0000 C   0  0
   32.0080    1.3500    0.0000 C   0  0
   32.7230    1.7620    0.0000 C   0  0
   33.4370    1.3500    0.0000 C   0  0
   34.1520    1.7620    0.0000 C   0  0
   34.8660    1.3500    0.0000 C   0  0
   35.5810    1.7620    0.0000 C   0  0
   36.2950    1.3500    0.0000 C   0  0
   37.0100    1.7620    0.0000 C   0  0
   37.7240    1.3500    0.0000 C   0  0
   38.4390    1.7620    0.0000 C   0  0
   38.4390    2.5870    0.0000 O   0  0
   48.4410    4.2370    0.0000 C   0  0
   49.1560    3.8250    0.0000 C   0  0
   49.8700    4.2370    0.0000 C   0  0
   50.5850    3.8250    0.0000 C   0  0
   51.2990    4.2370    0.0000 C   0  0
   52.0140    3.8250    0.0000 C   0  0
   52.0140    3.0000    0.0000 C   0  0
   51.2990    2.5870    0.0000 C   0  0
   51.2990    1.7620    0.0000 C   0  0
   50.5850    1.3500    0.0000 C   0  0
   49.8700    1.7620    0.0000 C   0  0
   49.1560    1.3500    0.0000 C   0  0
   48.4410    1.7620    0.0000 C   0  0
   47.7270    1.3500    0.0000 C   0  0
   47.0120    1.7620    0.0000 C   0  0
   46.2980    1.3500    0.0000 C   0  0
   45.5830    1.7620    0.0000 C   0  0
   44.8690    1.3500    0.0000 C   0  0
   44.1540    1.7620    0.0000 C   0  0
   43.4400    1.3500    0.0000 C   0  0
   42.7260    1.7620    0.0000 C   0  0
   42.0110    1.3500    0.0000 C   0  0
   42.0110    0.5250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:2(13Z,16Z)/0:0)
LMGL02010182

> <Source_Id>
HMDB07175
LMGL02010182

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13860

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   39.3700    0.2250    0.0000 C   0  0
   39.3700    1.0500    0.0000 C   0  0  1  0  0  0
   38.6550    1.4620    0.0000 C   0  0
   40.0840   -0.1880    0.0000 O   0  0
   37.9410    1.0500    0.0000 O   0  0
   40.0840    1.4620    0.0000 O   0  0
   25.0800    1.0500    0.0000 C   0  0
   25.7950    1.4620    0.0000 C   0  0
   26.5090    1.0500    0.0000 C   0  0
   27.2240    1.4620    0.0000 C   0  0
   27.9380    1.0500    0.0000 C   0  0
   28.6530    1.4620    0.0000 C   0  0
   29.3670    1.0500    0.0000 C   0  0
   30.0820    1.4620    0.0000 C   0  0
   30.7960    1.0500    0.0000 C   0  0
   31.5110    1.4620    0.0000 C   0  0
   32.2250    1.0500    0.0000 C   0  0
   32.9400    1.4620    0.0000 C   0  0
   33.6540    1.0500    0.0000 C   0  0
   34.3680    1.4620    0.0000 C   0  0
   35.0830    1.0500    0.0000 C   0  0
   35.7980    1.4620    0.0000 C   0  0
   36.5120    1.0500    0.0000 C   0  0
   37.2260    1.4620    0.0000 C   0  0
   37.2260    2.2870    0.0000 O   0  0
   45.0860    2.7000    0.0000 C   0  0
   44.3710    2.2870    0.0000 C   0  0
   43.6570    2.7000    0.0000 C   0  0
   43.6570    3.5250    0.0000 C   0  0
   42.9420    3.9370    0.0000 C   0  0
   42.9420    4.7620    0.0000 C   0  0
   43.6570    5.1750    0.0000 C   0  0
   44.3710    4.7620    0.0000 C   0  0
   45.0860    5.1750    0.0000 C   0  0
   45.8000    4.7620    0.0000 C   0  0
   45.8000    3.9370    0.0000 C   0  0
   46.5140    3.5250    0.0000 C   0  0
   46.5140    2.7000    0.0000 C   0  0
   45.8000    2.2870    0.0000 C   0  0
   45.8000    1.4620    0.0000 C   0  0
   45.0860    1.0500    0.0000 C   0  0
   44.3710    1.4620    0.0000 C   0  0
   43.6570    1.0500    0.0000 C   0  0
   42.9420    1.4620    0.0000 C   0  0
   42.2280    1.0500    0.0000 C   0  0
   41.5130    1.4620    0.0000 C   0  0
   40.7990    1.0500    0.0000 C   0  0
   40.7990    0.2250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010194

> <Source_Id>
HMDB07176
LMGL02010194

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13861

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   37.6790   -8.9360    0.0000 C   0  0
   37.6790   -9.7610    0.0000 C   0  0  1  0  0  0
   36.9640  -10.1730    0.0000 C   0  0
   38.3930   -8.5230    0.0000 O   0  0
   36.2500   -9.7610    0.0000 O   0  0
   38.3930  -10.1730    0.0000 O   0  0
   23.3890   -9.7610    0.0000 C   0  0
   24.1040  -10.1730    0.0000 C   0  0
   24.8180   -9.7610    0.0000 C   0  0
   25.5330  -10.1730    0.0000 C   0  0
   26.2470   -9.7610    0.0000 C   0  0
   26.9620  -10.1730    0.0000 C   0  0
   27.6760   -9.7610    0.0000 C   0  0
   28.3910  -10.1730    0.0000 C   0  0
   29.1050   -9.7610    0.0000 C   0  0
   29.8200  -10.1730    0.0000 C   0  0
   30.5340   -9.7610    0.0000 C   0  0
   31.2490  -10.1730    0.0000 C   0  0
   31.9630   -9.7610    0.0000 C   0  0
   32.6780  -10.1730    0.0000 C   0  0
   33.3920   -9.7610    0.0000 C   0  0
   34.1060  -10.1730    0.0000 C   0  0
   34.8210   -9.7610    0.0000 C   0  0
   35.5350  -10.1730    0.0000 C   0  0
   35.5350  -10.9980    0.0000 O   0  0
   36.2500   -3.9860    0.0000 C   0  0
   36.2500   -4.8110    0.0000 C   0  0
   36.9640   -5.2230    0.0000 C   0  0
   36.9640   -6.0480    0.0000 C   0  0
   37.6790   -6.4610    0.0000 C   0  0
   37.6790   -7.2860    0.0000 C   0  0
   38.3930   -7.6980    0.0000 C   0  0
   39.1080   -7.2860    0.0000 C   0  0
   39.1080   -6.4610    0.0000 C   0  0
   39.8220   -6.0480    0.0000 C   0  0
   40.5370   -6.4610    0.0000 C   0  0
   41.2510   -6.0480    0.0000 C   0  0
   41.9660   -6.4610    0.0000 C   0  0
   41.9660   -7.2860    0.0000 C   0  0
   42.6800   -7.6980    0.0000 C   0  0
   42.6800   -8.5230    0.0000 C   0  0
   41.9660   -8.9360    0.0000 C   0  0
   41.9660   -9.7610    0.0000 C   0  0
   41.2510  -10.1730    0.0000 C   0  0
   40.5370   -9.7610    0.0000 C   0  0
   39.8220  -10.1730    0.0000 C   0  0
   39.1080   -9.7610    0.0000 C   0  0
   39.1080   -8.9360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07177

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13862

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   39.2690    0.1580    0.0000 C   0  0
   39.2690    0.9830    0.0000 C   0  0  1  0  0  0
   38.5540    1.3960    0.0000 C   0  0
   39.9830   -0.2540    0.0000 O   0  0
   37.8400    0.9830    0.0000 O   0  0
   39.9830    1.3960    0.0000 O   0  0
   24.9790    0.9830    0.0000 C   0  0
   25.6940    1.3960    0.0000 C   0  0
   26.4080    0.9830    0.0000 C   0  0
   27.1230    1.3960    0.0000 C   0  0
   27.8370    0.9830    0.0000 C   0  0
   28.5520    1.3960    0.0000 C   0  0
   29.2660    0.9830    0.0000 C   0  0
   29.9810    1.3960    0.0000 C   0  0
   30.6950    0.9830    0.0000 C   0  0
   31.4100    1.3960    0.0000 C   0  0
   32.1240    0.9830    0.0000 C   0  0
   32.8390    1.3960    0.0000 C   0  0
   33.5530    0.9830    0.0000 C   0  0
   34.2680    1.3960    0.0000 C   0  0
   34.9820    0.9830    0.0000 C   0  0
   35.6960    1.3960    0.0000 C   0  0
   36.4110    0.9830    0.0000 C   0  0
   37.1250    1.3960    0.0000 C   0  0
   37.1250    2.2210    0.0000 O   0  0
   43.5560    2.6330    0.0000 C   0  0
   42.8410    2.2210    0.0000 C   0  0
   42.1270    2.6330    0.0000 C   0  0
   42.1270    3.4580    0.0000 C   0  0
   42.8410    3.8710    0.0000 C   0  0
   42.8410    4.6960    0.0000 C   0  0
   43.5560    5.1080    0.0000 C   0  0
   44.2700    4.6960    0.0000 C   0  0
   44.9850    5.1080    0.0000 C   0  0
   45.6990    4.6960    0.0000 C   0  0
   45.6990    3.8710    0.0000 C   0  0
   46.4140    3.4580    0.0000 C   0  0
   46.4140    2.6330    0.0000 C   0  0
   45.6990    2.2210    0.0000 C   0  0
   45.6990    1.3960    0.0000 C   0  0
   44.9850    0.9830    0.0000 C   0  0
   44.2700    1.3960    0.0000 C   0  0
   43.5560    0.9830    0.0000 C   0  0
   42.8410    1.3960    0.0000 C   0  0
   42.1270    0.9830    0.0000 C   0  0
   41.4120    1.3960    0.0000 C   0  0
   40.6980    0.9830    0.0000 C   0  0
   40.6980    0.1580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010205

> <Source_Id>
HMDB07178
LMGL02010205

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13863

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   37.7800   -8.9860    0.0000 C   0  0
   37.7800   -9.8100    0.0000 C   0  0  1  0  0  0
   37.0650  -10.2230    0.0000 C   0  0
   38.4940   -8.5730    0.0000 O   0  0
   36.3510   -9.8100    0.0000 O   0  0
   38.4940  -10.2230    0.0000 O   0  0
   23.4900   -9.8100    0.0000 C   0  0
   24.2050  -10.2230    0.0000 C   0  0
   24.9190   -9.8100    0.0000 C   0  0
   25.6340  -10.2230    0.0000 C   0  0
   26.3480   -9.8100    0.0000 C   0  0
   27.0630  -10.2230    0.0000 C   0  0
   27.7770   -9.8100    0.0000 C   0  0
   28.4920  -10.2230    0.0000 C   0  0
   29.2060   -9.8100    0.0000 C   0  0
   29.9210  -10.2230    0.0000 C   0  0
   30.6350   -9.8100    0.0000 C   0  0
   31.3500  -10.2230    0.0000 C   0  0
   32.0640   -9.8100    0.0000 C   0  0
   32.7780  -10.2230    0.0000 C   0  0
   33.4930   -9.8100    0.0000 C   0  0
   34.2080  -10.2230    0.0000 C   0  0
   34.9220   -9.8100    0.0000 C   0  0
   35.6360  -10.2230    0.0000 C   0  0
   35.6360  -11.0480    0.0000 O   0  0
   37.7800   -4.0360    0.0000 C   0  0
   37.7800   -4.8600    0.0000 C   0  0
   38.4940   -5.2730    0.0000 C   0  0
   38.4940   -6.0980    0.0000 C   0  0
   37.7800   -6.5100    0.0000 C   0  0
   37.7800   -7.3360    0.0000 C   0  0
   38.4940   -7.7480    0.0000 C   0  0
   39.2090   -7.3360    0.0000 C   0  0
   39.2090   -6.5100    0.0000 C   0  0
   39.9230   -6.0980    0.0000 C   0  0
   40.6380   -6.5100    0.0000 C   0  0
   41.3520   -6.0980    0.0000 C   0  0
   42.0670   -6.5100    0.0000 C   0  0
   42.0670   -7.3360    0.0000 C   0  0
   42.7810   -7.7480    0.0000 C   0  0
   42.7810   -8.5730    0.0000 C   0  0
   42.0670   -8.9860    0.0000 C   0  0
   42.0670   -9.8100    0.0000 C   0  0
   41.3520  -10.2230    0.0000 C   0  0
   40.6380   -9.8100    0.0000 C   0  0
   39.9230  -10.2230    0.0000 C   0  0
   39.2090   -9.8100    0.0000 C   0  0
   39.2090   -8.9860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010216

> <Source_Id>
HMDB07179
LMGL02010216

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13864

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   39.9310  -11.8530    0.0000 C   0  0
   39.9310  -12.6780    0.0000 C   0  0  1  0  0  0
   39.2160  -13.0900    0.0000 C   0  0
   40.6450  -11.4400    0.0000 O   0  0
   38.5020  -12.6780    0.0000 O   0  0
   40.6450  -13.0900    0.0000 O   0  0
   25.6410  -12.6780    0.0000 C   0  0
   26.3560  -13.0900    0.0000 C   0  0
   27.0700  -12.6780    0.0000 C   0  0
   27.7850  -13.0900    0.0000 C   0  0
   28.4990  -12.6780    0.0000 C   0  0
   29.2140  -13.0900    0.0000 C   0  0
   29.9280  -12.6780    0.0000 C   0  0
   30.6430  -13.0900    0.0000 C   0  0
   31.3570  -12.6780    0.0000 C   0  0
   32.0720  -13.0900    0.0000 C   0  0
   32.7860  -12.6780    0.0000 C   0  0
   33.5000  -13.0900    0.0000 C   0  0
   34.2150  -12.6780    0.0000 C   0  0
   34.9290  -13.0900    0.0000 C   0  0
   35.6440  -12.6780    0.0000 C   0  0
   36.3580  -13.0900    0.0000 C   0  0
   37.0730  -12.6780    0.0000 C   0  0
   37.7870  -13.0900    0.0000 C   0  0
   37.7870  -13.9150    0.0000 O   0  0
   57.7920  -13.0900    0.0000 C   0  0
   57.0780  -12.6780    0.0000 C   0  0
   56.3640  -13.0900    0.0000 C   0  0
   55.6490  -12.6780    0.0000 C   0  0
   54.9350  -13.0900    0.0000 C   0  0
   54.2200  -12.6780    0.0000 C   0  0
   53.5060  -13.0900    0.0000 C   0  0
   52.7910  -12.6780    0.0000 C   0  0
   52.0770  -13.0900    0.0000 C   0  0
   51.3620  -12.6780    0.0000 C   0  0
   50.6480  -13.0900    0.0000 C   0  0
   49.9330  -12.6780    0.0000 C   0  0
   49.2190  -13.0900    0.0000 C   0  0
   48.5040  -12.6780    0.0000 C   0  0
   47.7900  -13.0900    0.0000 C   0  0
   47.0750  -12.6780    0.0000 C   0  0
   46.3610  -13.0900    0.0000 C   0  0
   45.6460  -12.6780    0.0000 C   0  0
   44.9320  -13.0900    0.0000 C   0  0
   44.2180  -12.6780    0.0000 C   0  0
   43.5030  -13.0900    0.0000 C   0  0
   42.7890  -12.6780    0.0000 C   0  0
   42.0740  -13.0900    0.0000 C   0  0
   41.3600  -12.6780    0.0000 C   0  0
   41.3600  -11.8530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:0/24:0/0:0)

> <Source_Id>
HMDB07180

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
13865

> <Molecular_Formula>
C45H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.663175

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   40.5970    0.8980    0.0000 C   0  0
   40.5970    1.7230    0.0000 C   0  0  1  0  0  0
   39.8820    2.1360    0.0000 C   0  0
   41.3110    0.4860    0.0000 O   0  0
   39.1680    1.7230    0.0000 O   0  0
   41.3110    2.1360    0.0000 O   0  0
   26.3070    1.7230    0.0000 C   0  0
   27.0220    2.1360    0.0000 C   0  0
   27.7360    1.7230    0.0000 C   0  0
   28.4510    2.1360    0.0000 C   0  0
   29.1650    1.7230    0.0000 C   0  0
   29.8800    2.1360    0.0000 C   0  0
   30.5940    1.7230    0.0000 C   0  0
   31.3090    2.1360    0.0000 C   0  0
   32.0230    1.7230    0.0000 C   0  0
   32.7370    2.1360    0.0000 C   0  0
   33.4520    1.7230    0.0000 C   0  0
   34.1660    2.1360    0.0000 C   0  0
   34.8810    1.7230    0.0000 C   0  0
   35.5950    2.1360    0.0000 C   0  0
   36.3100    1.7230    0.0000 C   0  0
   37.0240    2.1360    0.0000 C   0  0
   37.7390    1.7230    0.0000 C   0  0
   38.4530    2.1360    0.0000 C   0  0
   38.4530    2.9610    0.0000 O   0  0
   49.8850    7.0860    0.0000 C   0  0
   50.5990    6.6730    0.0000 C   0  0
   50.5990    5.8480    0.0000 C   0  0
   51.3140    5.4360    0.0000 C   0  0
   51.3140    4.6110    0.0000 C   0  0
   52.0280    4.1980    0.0000 C   0  0
   52.0280    3.3730    0.0000 C   0  0
   52.7430    2.9610    0.0000 C   0  0
   52.7430    2.1360    0.0000 C   0  0
   52.0280    1.7230    0.0000 C   0  0
   51.3140    2.1360    0.0000 C   0  0
   50.5990    1.7230    0.0000 C   0  0
   49.8850    2.1360    0.0000 C   0  0
   49.1700    1.7230    0.0000 C   0  0
   48.4560    2.1360    0.0000 C   0  0
   47.7410    1.7230    0.0000 C   0  0
   47.0270    2.1360    0.0000 C   0  0
   46.3120    1.7230    0.0000 C   0  0
   45.5980    2.1360    0.0000 C   0  0
   44.8840    1.7230    0.0000 C   0  0
   44.1690    2.1360    0.0000 C   0  0
   43.4550    1.7230    0.0000 C   0  0
   42.7400    2.1360    0.0000 C   0  0
   42.0260    1.7230    0.0000 C   0  0
   42.0260    0.8980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07181

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
13866

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   33.8200   -7.5330    0.0000 C   0  0
   33.8200   -8.3580    0.0000 C   0  0  1  0  0  0
   33.1050   -8.7710    0.0000 C   0  0
   34.5340   -7.1210    0.0000 O   0  0
   32.3910   -8.3580    0.0000 O   0  0
   34.5340   -8.7710    0.0000 O   0  0
   28.8180   -9.5960    0.0000 C   0  0
   28.1040  -10.0080    0.0000 C   0  0
   27.3900   -9.5960    0.0000 C   0  0
   26.6750  -10.0080    0.0000 C   0  0
   25.9610   -9.5960    0.0000 C   0  0
   25.2460  -10.0080    0.0000 C   0  0
   24.5320   -9.5960    0.0000 C   0  0
   24.5320   -8.7710    0.0000 C   0  0
   25.2460   -8.3580    0.0000 C   0  0
   25.9610   -8.7710    0.0000 C   0  0
   26.6750   -8.3580    0.0000 C   0  0
   27.3900   -8.7710    0.0000 C   0  0
   28.1040   -8.3580    0.0000 C   0  0
   28.8180   -8.7710    0.0000 C   0  0
   29.5330   -8.3580    0.0000 C   0  0
   30.2480   -8.7710    0.0000 C   0  0
   30.9620   -8.3580    0.0000 C   0  0
   31.6760   -8.7710    0.0000 C   0  0
   31.6760   -9.5960    0.0000 O   0  0
   44.5370   -8.7710    0.0000 C   0  0
   43.8220   -8.3580    0.0000 C   0  0
   43.1080   -8.7710    0.0000 C   0  0
   42.3940   -8.3580    0.0000 C   0  0
   41.6790   -8.7710    0.0000 C   0  0
   40.9640   -8.3580    0.0000 C   0  0
   40.2500   -8.7710    0.0000 C   0  0
   39.5360   -8.3580    0.0000 C   0  0
   38.8210   -8.7710    0.0000 C   0  0
   38.1070   -8.3580    0.0000 C   0  0
   37.3920   -8.7710    0.0000 C   0  0
   36.6780   -8.3580    0.0000 C   0  0
   35.9630   -8.7710    0.0000 C   0  0
   35.2490   -8.3580    0.0000 C   0  0
   35.2490   -7.5330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/14:0/0:0)

> <Source_Id>
HMDB07182

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13867

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   32.3910   -2.4440    0.0000 C   0  0
   32.3910   -1.6190    0.0000 C   0  0  1  0  0  0
   31.6760   -1.2060    0.0000 C   0  0
   33.1060   -2.8560    0.0000 O   0  0
   30.9620   -1.6190    0.0000 O   0  0
   33.1060   -1.2060    0.0000 O   0  0
   24.5320   -5.3310    0.0000 C   0  0
   23.8170   -4.9190    0.0000 C   0  0
   23.8170   -4.0940    0.0000 C   0  0
   23.1030   -3.6810    0.0000 C   0  0
   23.1030   -2.8560    0.0000 C   0  0
   22.3880   -2.4440    0.0000 C   0  0
   22.3880   -1.6190    0.0000 C   0  0
   23.1030   -1.2060    0.0000 C   0  0
   23.8170   -1.6190    0.0000 C   0  0
   24.5320   -1.2060    0.0000 C   0  0
   25.2460   -1.6190    0.0000 C   0  0
   25.9610   -1.2060    0.0000 C   0  0
   26.6750   -1.6190    0.0000 C   0  0
   27.3900   -1.2060    0.0000 C   0  0
   28.1040   -1.6190    0.0000 C   0  0
   28.8190   -1.2060    0.0000 C   0  0
   29.5330   -1.6190    0.0000 C   0  0
   30.2480   -1.2060    0.0000 C   0  0
   30.2480   -0.3810    0.0000 O   0  0
   38.8210    1.2690    0.0000 C   0  0
   39.5360    0.8560    0.0000 C   0  0
   39.5360    0.0310    0.0000 C   0  0
   40.2500   -0.3810    0.0000 C   0  0
   40.2500   -1.2060    0.0000 C   0  0
   39.5360   -1.6190    0.0000 C   0  0
   38.8210   -1.2060    0.0000 C   0  0
   38.1070   -1.6190    0.0000 C   0  0
   37.3920   -1.2060    0.0000 C   0  0
   36.6780   -1.6190    0.0000 C   0  0
   35.9630   -1.2060    0.0000 C   0  0
   35.2490   -1.6190    0.0000 C   0  0
   34.5340   -1.2060    0.0000 C   0  0
   33.8200   -1.6190    0.0000 C   0  0
   33.8200   -2.4440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07183

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13868

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   32.8170   -2.3370    0.0000 C   0  0
   32.8170   -1.5120    0.0000 C   0  0  1  0  0  0
   32.1020   -1.1000    0.0000 C   0  0
   33.5310   -2.7500    0.0000 O   0  0
   31.3880   -1.5120    0.0000 O   0  0
   33.5310   -1.1000    0.0000 O   0  0
   24.9580   -5.2250    0.0000 C   0  0
   24.2430   -4.8120    0.0000 C   0  0
   24.2430   -3.9870    0.0000 C   0  0
   23.5290   -3.5750    0.0000 C   0  0
   23.5290   -2.7500    0.0000 C   0  0
   22.8140   -2.3370    0.0000 C   0  0
   22.8140   -1.5120    0.0000 C   0  0
   23.5290   -1.1000    0.0000 C   0  0
   24.2430   -1.5120    0.0000 C   0  0
   24.9580   -1.1000    0.0000 C   0  0
   25.6720   -1.5120    0.0000 C   0  0
   26.3870   -1.1000    0.0000 C   0  0
   27.1010   -1.5120    0.0000 C   0  0
   27.8160   -1.1000    0.0000 C   0  0
   28.5300   -1.5120    0.0000 C   0  0
   29.2440   -1.1000    0.0000 C   0  0
   29.9590   -1.5120    0.0000 C   0  0
   30.6730   -1.1000    0.0000 C   0  0
   30.6730   -0.2750    0.0000 O   0  0
   44.2480   -1.5120    0.0000 C   0  0
   43.5340   -1.1000    0.0000 C   0  0
   42.8200   -1.5120    0.0000 C   0  0
   42.1050   -1.1000    0.0000 C   0  0
   41.3900   -1.5120    0.0000 C   0  0
   40.6760   -1.1000    0.0000 C   0  0
   39.9620   -1.5120    0.0000 C   0  0
   39.2470   -1.1000    0.0000 C   0  0
   38.5330   -1.5120    0.0000 C   0  0
   37.8180   -1.1000    0.0000 C   0  0
   37.1040   -1.5120    0.0000 C   0  0
   36.3890   -1.1000    0.0000 C   0  0
   35.6750   -1.5120    0.0000 C   0  0
   34.9600   -1.1000    0.0000 C   0  0
   34.2460   -1.5120    0.0000 C   0  0
   34.2460   -2.3370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/15:0/0:0)

> <Source_Id>
HMDB07184

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13869

> <Molecular_Formula>
C36H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   34.0510   -7.8500    0.0000 C   0  0
   34.0510   -8.6750    0.0000 C   0  0  1  0  0  0
   33.3370   -9.0880    0.0000 C   0  0
   34.7660   -7.4380    0.0000 O   0  0
   32.6220   -8.6750    0.0000 O   0  0
   34.7660   -9.0880    0.0000 O   0  0
   29.0500   -9.9130    0.0000 C   0  0
   28.3350  -10.3250    0.0000 C   0  0
   27.6210   -9.9130    0.0000 C   0  0
   26.9060  -10.3250    0.0000 C   0  0
   26.1920   -9.9130    0.0000 C   0  0
   25.4770  -10.3250    0.0000 C   0  0
   24.7630   -9.9130    0.0000 C   0  0
   24.7630   -9.0880    0.0000 C   0  0
   25.4770   -8.6750    0.0000 C   0  0
   26.1920   -9.0880    0.0000 C   0  0
   26.9060   -8.6750    0.0000 C   0  0
   27.6210   -9.0880    0.0000 C   0  0
   28.3350   -8.6750    0.0000 C   0  0
   29.0500   -9.0880    0.0000 C   0  0
   29.7640   -8.6750    0.0000 C   0  0
   30.4790   -9.0880    0.0000 C   0  0
   31.1930   -8.6750    0.0000 C   0  0
   31.9080   -9.0880    0.0000 C   0  0
   31.9080   -9.9130    0.0000 O   0  0
   46.1970   -9.0880    0.0000 C   0  0
   45.4830   -8.6750    0.0000 C   0  0
   44.7680   -9.0880    0.0000 C   0  0
   44.0540   -8.6750    0.0000 C   0  0
   43.3390   -9.0880    0.0000 C   0  0
   42.6250   -8.6750    0.0000 C   0  0
   41.9100   -9.0880    0.0000 C   0  0
   41.1960   -8.6750    0.0000 C   0  0
   40.4810   -9.0880    0.0000 C   0  0
   39.7670   -8.6750    0.0000 C   0  0
   39.0520   -9.0880    0.0000 C   0  0
   38.3380   -8.6750    0.0000 C   0  0
   37.6230   -9.0880    0.0000 C   0  0
   36.9090   -8.6750    0.0000 C   0  0
   36.1940   -9.0880    0.0000 C   0  0
   35.4800   -8.6750    0.0000 C   0  0
   35.4800   -7.8500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/16:0/0:0)

> <Source_Id>
HMDB07185

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13870

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   32.3200   -2.1460    0.0000 C   0  0
   32.3200   -1.3210    0.0000 C   0  0  1  0  0  0
   31.6050   -0.9090    0.0000 C   0  0
   33.0340   -2.5590    0.0000 O   0  0
   30.8910   -1.3210    0.0000 O   0  0
   33.0340   -0.9090    0.0000 O   0  0
   24.4610   -5.0340    0.0000 C   0  0
   23.7460   -4.6210    0.0000 C   0  0
   23.7460   -3.7960    0.0000 C   0  0
   23.0320   -3.3840    0.0000 C   0  0
   23.0320   -2.5590    0.0000 C   0  0
   22.3170   -2.1460    0.0000 C   0  0
   22.3170   -1.3210    0.0000 C   0  0
   23.0320   -0.9090    0.0000 C   0  0
   23.7460   -1.3210    0.0000 C   0  0
   24.4610   -0.9090    0.0000 C   0  0
   25.1750   -1.3210    0.0000 C   0  0
   25.8900   -0.9090    0.0000 C   0  0
   26.6040   -1.3210    0.0000 C   0  0
   27.3180   -0.9090    0.0000 C   0  0
   28.0330   -1.3210    0.0000 C   0  0
   28.7470   -0.9090    0.0000 C   0  0
   29.4620   -1.3210    0.0000 C   0  0
   30.1760   -0.9090    0.0000 C   0  0
   30.1760   -0.0840    0.0000 O   0  0
   38.0360    2.8040    0.0000 C   0  0
   38.7500    2.3910    0.0000 C   0  0
   38.7500    1.5660    0.0000 C   0  0
   39.4640    1.1540    0.0000 C   0  0
   39.4640    0.3290    0.0000 C   0  0
   40.1790   -0.0840    0.0000 C   0  0
   40.1790   -0.9090    0.0000 C   0  0
   39.4640   -1.3210    0.0000 C   0  0
   38.7500   -0.9090    0.0000 C   0  0
   38.0360   -1.3210    0.0000 C   0  0
   37.3210   -0.9090    0.0000 C   0  0
   36.6070   -1.3210    0.0000 C   0  0
   35.8920   -0.9090    0.0000 C   0  0
   35.1780   -1.3210    0.0000 C   0  0
   34.4630   -0.9090    0.0000 C   0  0
   33.7490   -1.3210    0.0000 C   0  0
   33.7490   -2.1460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07186

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13871

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   34.2530   -8.1710    0.0000 C   0  0
   34.2530   -8.9960    0.0000 C   0  0  1  0  0  0
   33.5390   -9.4090    0.0000 C   0  0
   34.9680   -7.7590    0.0000 O   0  0
   32.8240   -8.9960    0.0000 O   0  0
   34.9680   -9.4090    0.0000 O   0  0
   29.2520  -10.2340    0.0000 C   0  0
   28.5370  -10.6460    0.0000 C   0  0
   27.8230  -10.2340    0.0000 C   0  0
   27.1080  -10.6460    0.0000 C   0  0
   26.3940  -10.2340    0.0000 C   0  0
   25.6800  -10.6460    0.0000 C   0  0
   24.9650  -10.2340    0.0000 C   0  0
   24.9650   -9.4090    0.0000 C   0  0
   25.6800   -8.9960    0.0000 C   0  0
   26.3940   -9.4090    0.0000 C   0  0
   27.1080   -8.9960    0.0000 C   0  0
   27.8230   -9.4090    0.0000 C   0  0
   28.5370   -8.9960    0.0000 C   0  0
   29.2520   -9.4090    0.0000 C   0  0
   29.9660   -8.9960    0.0000 C   0  0
   30.6810   -9.4090    0.0000 C   0  0
   31.3950   -8.9960    0.0000 C   0  0
   32.1100   -9.4090    0.0000 C   0  0
   32.1100  -10.2340    0.0000 O   0  0
   47.8280   -9.4090    0.0000 C   0  0
   47.1140   -8.9960    0.0000 C   0  0
   46.3990   -9.4090    0.0000 C   0  0
   45.6850   -8.9960    0.0000 C   0  0
   44.9700   -9.4090    0.0000 C   0  0
   44.2560   -8.9960    0.0000 C   0  0
   43.5410   -9.4090    0.0000 C   0  0
   42.8270   -8.9960    0.0000 C   0  0
   42.1120   -9.4090    0.0000 C   0  0
   41.3980   -8.9960    0.0000 C   0  0
   40.6840   -9.4090    0.0000 C   0  0
   39.9690   -8.9960    0.0000 C   0  0
   39.2540   -9.4090    0.0000 C   0  0
   38.5400   -8.9960    0.0000 C   0  0
   37.8260   -9.4090    0.0000 C   0  0
   37.1110   -8.9960    0.0000 C   0  0
   36.3970   -9.4090    0.0000 C   0  0
   35.6820   -8.9960    0.0000 C   0  0
   35.6820   -8.1710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:0/0:0)

> <Source_Id>
HMDB07187

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13872

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   32.5490   -1.8600    0.0000 C   0  0
   32.5490   -1.0350    0.0000 C   0  0  1  0  0  0
   31.8340   -0.6220    0.0000 C   0  0
   33.2630   -2.2720    0.0000 O   0  0
   31.1200   -1.0350    0.0000 O   0  0
   33.2630   -0.6220    0.0000 O   0  0
   24.6900   -4.7470    0.0000 C   0  0
   23.9750   -4.3350    0.0000 C   0  0
   23.9750   -3.5100    0.0000 C   0  0
   23.2610   -3.0970    0.0000 C   0  0
   23.2610   -2.2720    0.0000 C   0  0
   22.5460   -1.8600    0.0000 C   0  0
   22.5460   -1.0350    0.0000 C   0  0
   23.2610   -0.6220    0.0000 C   0  0
   23.9750   -1.0350    0.0000 C   0  0
   24.6900   -0.6220    0.0000 C   0  0
   25.4040   -1.0350    0.0000 C   0  0
   26.1180   -0.6220    0.0000 C   0  0
   26.8330   -1.0350    0.0000 C   0  0
   27.5470   -0.6220    0.0000 C   0  0
   28.2620   -1.0350    0.0000 C   0  0
   28.9760   -0.6220    0.0000 C   0  0
   29.6910   -1.0350    0.0000 C   0  0
   30.4050   -0.6220    0.0000 C   0  0
   30.4050    0.2030    0.0000 O   0  0
   39.6940    3.0900    0.0000 C   0  0
   40.4080    2.6780    0.0000 C   0  0
   40.4080    1.8530    0.0000 C   0  0
   41.1220    1.4400    0.0000 C   0  0
   41.1220    0.6150    0.0000 C   0  0
   41.8370    0.2030    0.0000 C   0  0
   41.8370   -0.6220    0.0000 C   0  0
   41.1220   -1.0350    0.0000 C   0  0
   40.4080   -0.6220    0.0000 C   0  0
   39.6940   -1.0350    0.0000 C   0  0
   38.9790   -0.6220    0.0000 C   0  0
   38.2640   -1.0350    0.0000 C   0  0
   37.5500   -0.6220    0.0000 C   0  0
   36.8360   -1.0350    0.0000 C   0  0
   36.1210   -0.6220    0.0000 C   0  0
   35.4070   -1.0350    0.0000 C   0  0
   34.6920   -0.6220    0.0000 C   0  0
   33.9780   -1.0350    0.0000 C   0  0
   33.9780   -1.8600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07188

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13873

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   32.1360   -1.8440    0.0000 C   0  0
   32.1360   -1.0190    0.0000 C   0  0  1  0  0  0
   31.4220   -0.6060    0.0000 C   0  0
   32.8510   -2.2560    0.0000 O   0  0
   30.7070   -1.0190    0.0000 O   0  0
   32.8510   -0.6060    0.0000 O   0  0
   24.2770   -4.7310    0.0000 C   0  0
   23.5630   -4.3190    0.0000 C   0  0
   23.5630   -3.4940    0.0000 C   0  0
   22.8480   -3.0810    0.0000 C   0  0
   22.8480   -2.2560    0.0000 C   0  0
   22.1340   -1.8440    0.0000 C   0  0
   22.1340   -1.0190    0.0000 C   0  0
   22.8480   -0.6060    0.0000 C   0  0
   23.5630   -1.0190    0.0000 C   0  0
   24.2770   -0.6060    0.0000 C   0  0
   24.9920   -1.0190    0.0000 C   0  0
   25.7060   -0.6060    0.0000 C   0  0
   26.4200   -1.0190    0.0000 C   0  0
   27.1350   -0.6060    0.0000 C   0  0
   27.8490   -1.0190    0.0000 C   0  0
   28.5640   -0.6060    0.0000 C   0  0
   29.2780   -1.0190    0.0000 C   0  0
   29.9930   -0.6060    0.0000 C   0  0
   29.9930    0.2190    0.0000 O   0  0
   37.1380    4.3440    0.0000 C   0  0
   37.8520    3.9310    0.0000 C   0  0
   37.8520    3.1060    0.0000 C   0  0
   38.5660    2.6940    0.0000 C   0  0
   38.5660    1.8690    0.0000 C   0  0
   39.2810    1.4560    0.0000 C   0  0
   39.2810    0.6310    0.0000 C   0  0
   39.9950    0.2190    0.0000 C   0  0
   39.9950   -0.6060    0.0000 C   0  0
   39.2810   -1.0190    0.0000 C   0  0
   38.5660   -0.6060    0.0000 C   0  0
   37.8520   -1.0190    0.0000 C   0  0
   37.1380   -0.6060    0.0000 C   0  0
   36.4230   -1.0190    0.0000 C   0  0
   35.7090   -0.6060    0.0000 C   0  0
   34.9940   -1.0190    0.0000 C   0  0
   34.2800   -0.6060    0.0000 C   0  0
   33.5650   -1.0190    0.0000 C   0  0
   33.5650   -1.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07189

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13874

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   36.0410   -6.2170    0.0000 C   0  0
   30.3260   -3.7420    0.0000 C   0  0
   30.3260   -2.9170    0.0000 C   0  0  1  0  0  0
   29.6110   -2.5040    0.0000 C   0  0
   31.0400   -4.1540    0.0000 O   0  0
   28.8970   -2.9170    0.0000 O   0  0
   31.0400   -2.5040    0.0000 O   0  0
   22.4660   -6.6290    0.0000 C   0  0
   21.7520   -6.2170    0.0000 C   0  0
   21.7520   -5.3920    0.0000 C   0  0
   21.0380   -4.9790    0.0000 C   0  0
   21.0380   -4.1540    0.0000 C   0  0
   20.3230   -3.7420    0.0000 C   0  0
   20.3230   -2.9170    0.0000 C   0  0
   21.0380   -2.5040    0.0000 C   0  0
   21.7520   -2.9170    0.0000 C   0  0
   22.4660   -2.5040    0.0000 C   0  0
   23.1810   -2.9170    0.0000 C   0  0
   23.8950   -2.5040    0.0000 C   0  0
   24.6100   -2.9170    0.0000 C   0  0
   25.3240   -2.5040    0.0000 C   0  0
   26.0390   -2.9170    0.0000 C   0  0
   26.7530   -2.5040    0.0000 C   0  0
   27.4680   -2.9170    0.0000 C   0  0
   28.1820   -2.5040    0.0000 C   0  0
   28.1820   -1.6790    0.0000 O   0  0
   33.8980   -2.5040    0.0000 C   0  0
   33.1840   -2.9170    0.0000 C   0  0
   32.4690   -2.5040    0.0000 C   0  0
   31.7540   -2.9170    0.0000 C   0  0
   31.7540   -3.7420    0.0000 O   0  0
   36.7560   -2.5040    0.0000 C   0  0
   36.0410   -2.9170    0.0000 C   0  0
   35.3270   -2.5040    0.0000 C   0  0
   34.6120   -2.9170    0.0000 C   0  0
   37.4700   -2.9170    0.0000 C   0  0
   36.0410   -5.3920    0.0000 C   0  0
   35.3270   -4.9790    0.0000 C   0  0
   35.3270   -4.1540    0.0000 C   0  0
   36.0410   -3.7420    0.0000 C   0  0
   36.7560   -4.1540    0.0000 C   0  0
   37.4700   -3.7420    0.0000 C   0  0
   36.7560   -6.6290    0.0000 C   0  0
   36.7560   -7.4540    0.0000 C   0  0
  1 37  1  0
  1 43  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3  7  1  1
  4  6  1  0
  6 25  1  0
  7 30  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 28  1  0
 27 35  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 32 36  1  0
 33 34  1  0
 34 35  1  0
 36 42  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 43 44  1  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07190

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13875

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.5870   -6.5520    0.0000 C   0  0
   26.5870   -7.3770    0.0000 C   0  0  1  0  0  0
   25.8730   -7.7900    0.0000 C   0  0
   27.3020   -6.1400    0.0000 O   0  0
   25.1580   -7.3770    0.0000 O   0  0
   27.3020   -7.7900    0.0000 O   0  0
   21.5860   -8.6140    0.0000 C   0  0
   20.8720   -9.0270    0.0000 C   0  0
   20.1570   -8.6140    0.0000 C   0  0
   19.4420   -9.0270    0.0000 C   0  0
   18.7280   -8.6140    0.0000 C   0  0
   18.0140   -9.0270    0.0000 C   0  0
   17.2990   -8.6140    0.0000 C   0  0
   17.2990   -7.7900    0.0000 C   0  0
   18.0140   -7.3770    0.0000 C   0  0
   18.7280   -7.7900    0.0000 C   0  0
   19.4420   -7.3770    0.0000 C   0  0
   20.1570   -7.7900    0.0000 C   0  0
   20.8720   -7.3770    0.0000 C   0  0
   21.5860   -7.7900    0.0000 C   0  0
   22.3000   -7.3770    0.0000 C   0  0
   23.0150   -7.7900    0.0000 C   0  0
   23.7290   -7.3770    0.0000 C   0  0
   24.4440   -7.7900    0.0000 C   0  0
   24.4440   -8.6140    0.0000 O   0  0
   29.4450   -6.5520    0.0000 C   0  0
   30.1600   -6.1400    0.0000 C   0  0
   30.1600   -5.3140    0.0000 C   0  0
   30.8740   -4.9020    0.0000 C   0  0
   30.8740   -4.0770    0.0000 C   0  0
   31.5890   -3.6640    0.0000 C   0  0
   32.3030   -4.0770    0.0000 C   0  0
   32.3030   -4.9020    0.0000 C   0  0
   33.0180   -5.3140    0.0000 C   0  0
   33.0180   -6.1400    0.0000 C   0  0
   32.3030   -6.5520    0.0000 C   0  0
   32.3030   -7.3770    0.0000 C   0  0
   31.5890   -7.7900    0.0000 C   0  0
   30.8740   -7.3770    0.0000 C   0  0
   30.1600   -7.7900    0.0000 C   0  0
   29.4450   -7.3770    0.0000 C   0  0
   28.7310   -7.7900    0.0000 C   0  0
   28.0160   -7.3770    0.0000 C   0  0
   28.0160   -6.5520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07191

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13876

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   25.4600   -1.3230    0.0000 C   0  0
   25.4600   -0.4980    0.0000 C   0  0  1  0  0  0
   24.7460   -0.0850    0.0000 C   0  0
   26.1750   -1.7350    0.0000 O   0  0
   24.0310   -0.4980    0.0000 O   0  0
   26.1750   -0.0850    0.0000 O   0  0
   17.6010   -4.2100    0.0000 C   0  0
   16.8870   -3.7980    0.0000 C   0  0
   16.8870   -2.9730    0.0000 C   0  0
   16.1720   -2.5600    0.0000 C   0  0
   16.1720   -1.7350    0.0000 C   0  0
   15.4580   -1.3230    0.0000 C   0  0
   15.4580   -0.4980    0.0000 C   0  0
   16.1720   -0.0850    0.0000 C   0  0
   16.8870   -0.4980    0.0000 C   0  0
   17.6010   -0.0850    0.0000 C   0  0
   18.3160   -0.4980    0.0000 C   0  0
   19.0300   -0.0850    0.0000 C   0  0
   19.7440   -0.4980    0.0000 C   0  0
   20.4590   -0.0850    0.0000 C   0  0
   21.1740   -0.4980    0.0000 C   0  0
   21.8880   -0.0850    0.0000 C   0  0
   22.6020   -0.4980    0.0000 C   0  0
   23.3170   -0.0850    0.0000 C   0  0
   23.3170    0.7400    0.0000 O   0  0
   31.1760    3.6270    0.0000 C   0  0
   31.8900    3.2150    0.0000 C   0  0
   32.6050    3.6270    0.0000 C   0  0
   33.3200    3.2150    0.0000 C   0  0
   33.3200    2.3900    0.0000 C   0  0
   34.0340    1.9770    0.0000 C   0  0
   34.0340    1.1520    0.0000 C   0  0
   33.3200    0.7400    0.0000 C   0  0
   33.3200   -0.0850    0.0000 C   0  0
   32.6050   -0.4980    0.0000 C   0  0
   31.8900   -0.0850    0.0000 C   0  0
   31.1760   -0.4980    0.0000 C   0  0
   30.4620   -0.0850    0.0000 C   0  0
   29.7470   -0.4980    0.0000 C   0  0
   29.0330   -0.0850    0.0000 C   0  0
   28.3180   -0.4980    0.0000 C   0  0
   27.6040   -0.0850    0.0000 C   0  0
   26.8890   -0.4980    0.0000 C   0  0
   26.8890   -1.3230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07192

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13877

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.5870   -6.4160    0.0000 C   0  0
   26.5870   -7.2410    0.0000 C   0  0  1  0  0  0
   25.8730   -7.6530    0.0000 C   0  0
   27.3020   -6.0030    0.0000 O   0  0
   25.1580   -7.2410    0.0000 O   0  0
   27.3020   -7.6530    0.0000 O   0  0
   21.5860   -8.4780    0.0000 C   0  0
   20.8720   -8.8910    0.0000 C   0  0
   20.1570   -8.4780    0.0000 C   0  0
   19.4430   -8.8910    0.0000 C   0  0
   18.7280   -8.4780    0.0000 C   0  0
   18.0140   -8.8910    0.0000 C   0  0
   17.2990   -8.4780    0.0000 C   0  0
   17.2990   -7.6530    0.0000 C   0  0
   18.0140   -7.2410    0.0000 C   0  0
   18.7280   -7.6530    0.0000 C   0  0
   19.4430   -7.2410    0.0000 C   0  0
   20.1570   -7.6530    0.0000 C   0  0
   20.8720   -7.2410    0.0000 C   0  0
   21.5860   -7.6530    0.0000 C   0  0
   22.3000   -7.2410    0.0000 C   0  0
   23.0150   -7.6530    0.0000 C   0  0
   23.7290   -7.2410    0.0000 C   0  0
   24.4440   -7.6530    0.0000 C   0  0
   24.4440   -8.4780    0.0000 O   0  0
   28.7310   -5.1780    0.0000 C   0  0
   29.4450   -4.7660    0.0000 C   0  0
   29.4450   -3.9410    0.0000 C   0  0
   30.1600   -3.5280    0.0000 C   0  0
   30.8740   -3.9410    0.0000 C   0  0
   31.5890   -3.5280    0.0000 C   0  0
   32.3030   -3.9410    0.0000 C   0  0
   32.3030   -4.7660    0.0000 C   0  0
   33.0180   -5.1780    0.0000 C   0  0
   33.0180   -6.0030    0.0000 C   0  0
   32.3030   -6.4160    0.0000 C   0  0
   32.3030   -7.2410    0.0000 C   0  0
   31.5890   -7.6530    0.0000 C   0  0
   30.8740   -7.2410    0.0000 C   0  0
   30.1600   -7.6530    0.0000 C   0  0
   29.4450   -7.2410    0.0000 C   0  0
   28.7310   -7.6530    0.0000 C   0  0
   28.0160   -7.2410    0.0000 C   0  0
   28.0160   -6.4160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07193

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13878

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   34.4300   -8.4950    0.0000 C   0  0
   34.4300   -9.3200    0.0000 C   0  0  1  0  0  0
   33.7160   -9.7320    0.0000 C   0  0
   35.1440   -8.0820    0.0000 O   0  0
   33.0010   -9.3200    0.0000 O   0  0
   35.1440   -9.7320    0.0000 O   0  0
   29.4290  -10.5570    0.0000 C   0  0
   28.7140  -10.9700    0.0000 C   0  0
   28.0000  -10.5570    0.0000 C   0  0
   27.2850  -10.9700    0.0000 C   0  0
   26.5710  -10.5570    0.0000 C   0  0
   25.8560  -10.9700    0.0000 C   0  0
   25.1420  -10.5570    0.0000 C   0  0
   25.1420   -9.7320    0.0000 C   0  0
   25.8560   -9.3200    0.0000 C   0  0
   26.5710   -9.7320    0.0000 C   0  0
   27.2850   -9.3200    0.0000 C   0  0
   28.0000   -9.7320    0.0000 C   0  0
   28.7140   -9.3200    0.0000 C   0  0
   29.4290   -9.7320    0.0000 C   0  0
   30.1430   -9.3200    0.0000 C   0  0
   30.8580   -9.7320    0.0000 C   0  0
   31.5720   -9.3200    0.0000 C   0  0
   32.2870   -9.7320    0.0000 C   0  0
   32.2870  -10.5570    0.0000 O   0  0
   49.4340   -9.7320    0.0000 C   0  0
   48.7200   -9.3200    0.0000 C   0  0
   48.0050   -9.7320    0.0000 C   0  0
   47.2900   -9.3200    0.0000 C   0  0
   46.5760   -9.7320    0.0000 C   0  0
   45.8620   -9.3200    0.0000 C   0  0
   45.1470   -9.7320    0.0000 C   0  0
   44.4330   -9.3200    0.0000 C   0  0
   43.7180   -9.7320    0.0000 C   0  0
   43.0040   -9.3200    0.0000 C   0  0
   42.2890   -9.7320    0.0000 C   0  0
   41.5750   -9.3200    0.0000 C   0  0
   40.8600   -9.7320    0.0000 C   0  0
   40.1460   -9.3200    0.0000 C   0  0
   39.4310   -9.7320    0.0000 C   0  0
   38.7170   -9.3200    0.0000 C   0  0
   38.0020   -9.7320    0.0000 C   0  0
   37.2880   -9.3200    0.0000 C   0  0
   36.5730   -9.7320    0.0000 C   0  0
   35.8590   -9.3200    0.0000 C   0  0
   35.8590   -8.4950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:0/0:0)

> <Source_Id>
HMDB07194

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13879

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   32.3550   -1.5520    0.0000 C   0  0
   32.3550   -0.7270    0.0000 C   0  0  1  0  0  0
   31.6410   -0.3140    0.0000 C   0  0
   33.0700   -1.9640    0.0000 O   0  0
   30.9260   -0.7270    0.0000 O   0  0
   33.0700   -0.3140    0.0000 O   0  0
   24.4960   -4.4390    0.0000 C   0  0
   23.7820   -4.0270    0.0000 C   0  0
   23.7820   -3.2020    0.0000 C   0  0
   23.0670   -2.7890    0.0000 C   0  0
   23.0670   -1.9640    0.0000 C   0  0
   22.3530   -1.5520    0.0000 C   0  0
   22.3530   -0.7270    0.0000 C   0  0
   23.0670   -0.3140    0.0000 C   0  0
   23.7820   -0.7270    0.0000 C   0  0
   24.4960   -0.3140    0.0000 C   0  0
   25.2100   -0.7270    0.0000 C   0  0
   25.9250   -0.3140    0.0000 C   0  0
   26.6390   -0.7270    0.0000 C   0  0
   27.3540   -0.3140    0.0000 C   0  0
   28.0680   -0.7270    0.0000 C   0  0
   28.7830   -0.3140    0.0000 C   0  0
   29.4970   -0.7270    0.0000 C   0  0
   30.2120   -0.3140    0.0000 C   0  0
   30.2120    0.5110    0.0000 O   0  0
   38.7850    4.6360    0.0000 C   0  0
   39.5000    4.2230    0.0000 C   0  0
   39.5000    3.3980    0.0000 C   0  0
   40.2140    2.9860    0.0000 C   0  0
   40.2140    2.1610    0.0000 C   0  0
   40.9290    1.7480    0.0000 C   0  0
   40.9290    0.9230    0.0000 C   0  0
   41.6430    0.5110    0.0000 C   0  0
   41.6430   -0.3140    0.0000 C   0  0
   40.9290   -0.7270    0.0000 C   0  0
   40.2140   -0.3140    0.0000 C   0  0
   39.5000   -0.7270    0.0000 C   0  0
   38.7850   -0.3140    0.0000 C   0  0
   38.0710   -0.7270    0.0000 C   0  0
   37.3560   -0.3140    0.0000 C   0  0
   36.6420   -0.7270    0.0000 C   0  0
   35.9280   -0.3140    0.0000 C   0  0
   35.2130   -0.7270    0.0000 C   0  0
   34.4990   -0.3140    0.0000 C   0  0
   33.7840   -0.7270    0.0000 C   0  0
   33.7840   -1.5520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07195

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13880

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.5610   -9.7290    0.0000 C   0  0
   26.5610   -8.9040    0.0000 C   0  0  1  0  0  0
   25.8470   -8.4920    0.0000 C   0  0
   27.2760  -10.1420    0.0000 O   0  0
   25.1320   -8.9040    0.0000 O   0  0
   27.2760   -8.4920    0.0000 O   0  0
   18.7020  -12.6170    0.0000 C   0  0
   17.9880  -12.2040    0.0000 C   0  0
   17.9880  -11.3790    0.0000 C   0  0
   17.2730  -10.9670    0.0000 C   0  0
   17.2730  -10.1420    0.0000 C   0  0
   16.5590   -9.7290    0.0000 C   0  0
   16.5590   -8.9040    0.0000 C   0  0
   17.2730   -8.4920    0.0000 C   0  0
   17.9880   -8.9040    0.0000 C   0  0
   18.7020   -8.4920    0.0000 C   0  0
   19.4160   -8.9040    0.0000 C   0  0
   20.1310   -8.4920    0.0000 C   0  0
   20.8450   -8.9040    0.0000 C   0  0
   21.5600   -8.4920    0.0000 C   0  0
   22.2740   -8.9040    0.0000 C   0  0
   22.9890   -8.4920    0.0000 C   0  0
   23.7030   -8.9040    0.0000 C   0  0
   24.4180   -8.4920    0.0000 C   0  0
   24.4180   -7.6670    0.0000 O   0  0
   30.1340   -8.4920    0.0000 C   0  0
   29.4190   -8.9040    0.0000 C   0  0
   28.7050   -8.4920    0.0000 C   0  0
   27.9900   -8.9040    0.0000 C   0  0
   27.9900   -9.7290    0.0000 O   0  0
   32.9910   -8.4920    0.0000 C   0  0
   32.2770   -8.9040    0.0000 C   0  0
   31.5620   -8.4920    0.0000 C   0  0
   30.8480   -8.9040    0.0000 C   0  0
   33.7060   -8.9040    0.0000 C   0  0
   34.4200   -8.4920    0.0000 C   0  0
   35.1350   -8.9040    0.0000 C   0  0
   33.7060  -12.2040    0.0000 C   0  0
   33.7060  -11.3790    0.0000 C   0  0
   32.9910  -10.9670    0.0000 C   0  0
   32.9910  -10.1420    0.0000 C   0  0
   33.7060   -9.7290    0.0000 C   0  0
   34.4200  -10.1420    0.0000 C   0  0
   35.1350   -9.7290    0.0000 C   0  0
   34.4200  -12.6170    0.0000 C   0  0
   34.4200  -13.4420    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 29  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 26 34  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 31 35  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 44  2  0
 38 39  1  0
 38 45  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07196

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13881

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.2250   -2.7790    0.0000 C   0  0
   28.2250   -1.9540    0.0000 C   0  0  1  0  0  0
   27.5100   -1.5420    0.0000 C   0  0
   28.9390   -3.1920    0.0000 O   0  0
   26.7960   -1.9540    0.0000 O   0  0
   28.9390   -1.5420    0.0000 O   0  0
   20.3660   -5.6670    0.0000 C   0  0
   19.6510   -5.2540    0.0000 C   0  0
   19.6510   -4.4290    0.0000 C   0  0
   18.9370   -4.0170    0.0000 C   0  0
   18.9370   -3.1920    0.0000 C   0  0
   18.2220   -2.7790    0.0000 C   0  0
   18.2220   -1.9540    0.0000 C   0  0
   18.9370   -1.5420    0.0000 C   0  0
   19.6510   -1.9540    0.0000 C   0  0
   20.3660   -1.5420    0.0000 C   0  0
   21.0800   -1.9540    0.0000 C   0  0
   21.7950   -1.5420    0.0000 C   0  0
   22.5090   -1.9540    0.0000 C   0  0
   23.2240   -1.5420    0.0000 C   0  0
   23.9380   -1.9540    0.0000 C   0  0
   24.6520   -1.5420    0.0000 C   0  0
   25.3670   -1.9540    0.0000 C   0  0
   26.0810   -1.5420    0.0000 C   0  0
   26.0810   -0.7170    0.0000 O   0  0
   26.7960    2.1710    0.0000 C   0  0
   27.5100    1.7580    0.0000 C   0  0
   28.2250    2.1710    0.0000 C   0  0
   28.9390    1.7580    0.0000 C   0  0
   29.6540    2.1710    0.0000 C   0  0
   30.3680    1.7580    0.0000 C   0  0
   31.0830    2.1710    0.0000 C   0  0
   31.7970    1.7580    0.0000 C   0  0
   32.5120    2.1710    0.0000 C   0  0
   33.2260    1.7580    0.0000 C   0  0
   33.2260    0.9330    0.0000 C   0  0
   33.9410    0.5210    0.0000 C   0  0
   33.9410   -0.3040    0.0000 C   0  0
   33.2260   -0.7170    0.0000 C   0  0
   33.2260   -1.5420    0.0000 C   0  0
   32.5120   -1.9540    0.0000 C   0  0
   31.7970   -1.5420    0.0000 C   0  0
   31.0830   -1.9540    0.0000 C   0  0
   30.3680   -1.5420    0.0000 C   0  0
   29.6540   -1.9540    0.0000 C   0  0
   29.6540   -2.7790    0.0000 O   0  0
   26.0810    1.7580    0.0000 C   0  0
   25.3670    2.1710    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 26 47  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07197

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13882

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   33.6660   -7.4070    0.0000 C   0  0
   33.6660   -8.2320    0.0000 C   0  0  1  0  0  0
   32.9520   -8.6440    0.0000 C   0  0
   34.3810   -6.9940    0.0000 O   0  0
   32.2370   -8.2320    0.0000 O   0  0
   34.3810   -8.6440    0.0000 O   0  0
   28.6650   -9.4690    0.0000 C   0  0
   27.9510   -9.8820    0.0000 C   0  0
   27.2360   -9.4690    0.0000 C   0  0
   26.5220   -9.8820    0.0000 C   0  0
   25.8070   -9.4690    0.0000 C   0  0
   25.0930   -9.8820    0.0000 C   0  0
   24.3780   -9.4690    0.0000 C   0  0
   24.3780   -8.6440    0.0000 C   0  0
   25.0930   -8.2320    0.0000 C   0  0
   25.8070   -8.6440    0.0000 C   0  0
   26.5220   -8.2320    0.0000 C   0  0
   27.2360   -8.6440    0.0000 C   0  0
   27.9510   -8.2320    0.0000 C   0  0
   28.6650   -8.6440    0.0000 C   0  0
   29.3800   -8.2320    0.0000 C   0  0
   30.0940   -8.6440    0.0000 C   0  0
   30.8090   -8.2320    0.0000 C   0  0
   31.5230   -8.6440    0.0000 C   0  0
   31.5230   -9.4690    0.0000 O   0  0
   37.9530   -7.4070    0.0000 C   0  0
   38.6680   -6.9940    0.0000 C   0  0
   38.6680   -6.1690    0.0000 C   0  0
   39.3820   -5.7570    0.0000 C   0  0
   39.3820   -4.9320    0.0000 C   0  0
   40.0970   -4.5190    0.0000 C   0  0
   40.8110   -4.9320    0.0000 C   0  0
   40.8110   -5.7570    0.0000 C   0  0
   41.5260   -6.1690    0.0000 C   0  0
   41.5260   -6.9940    0.0000 C   0  0
   40.8110   -7.4070    0.0000 C   0  0
   40.8110   -8.2320    0.0000 C   0  0
   40.0970   -8.6440    0.0000 C   0  0
   39.3820   -8.2320    0.0000 C   0  0
   38.6680   -8.6440    0.0000 C   0  0
   37.9530   -8.2320    0.0000 C   0  0
   37.2390   -8.6440    0.0000 C   0  0
   36.5240   -8.2320    0.0000 C   0  0
   35.8100   -8.6440    0.0000 C   0  0
   35.0950   -8.2320    0.0000 C   0  0
   35.0950   -7.4070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07198

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13883

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.7050   -1.4580    0.0000 C   0  0
   24.7050   -0.6330    0.0000 C   0  0  1  0  0  0
   23.9910   -0.2200    0.0000 C   0  0
   25.4200   -1.8700    0.0000 O   0  0
   23.2760   -0.6330    0.0000 O   0  0
   25.4200   -0.2200    0.0000 O   0  0
   16.8460   -4.3450    0.0000 C   0  0
   16.1310   -3.9330    0.0000 C   0  0
   16.1310   -3.1080    0.0000 C   0  0
   15.4170   -2.6950    0.0000 C   0  0
   15.4170   -1.8700    0.0000 C   0  0
   14.7020   -1.4580    0.0000 C   0  0
   14.7020   -0.6330    0.0000 C   0  0
   15.4170   -0.2200    0.0000 C   0  0
   16.1310   -0.6330    0.0000 C   0  0
   16.8460   -0.2200    0.0000 C   0  0
   17.5600   -0.6330    0.0000 C   0  0
   18.2750   -0.2200    0.0000 C   0  0
   18.9890   -0.6330    0.0000 C   0  0
   19.7040   -0.2200    0.0000 C   0  0
   20.4180   -0.6330    0.0000 C   0  0
   21.1330   -0.2200    0.0000 C   0  0
   21.8470   -0.6330    0.0000 C   0  0
   22.5620   -0.2200    0.0000 C   0  0
   22.5620    0.6050    0.0000 O   0  0
   28.9920    1.0170    0.0000 C   0  0
   28.2780    0.6050    0.0000 C   0  0
   27.5630    1.0170    0.0000 C   0  0
   27.5630    1.8420    0.0000 C   0  0
   26.8480    2.2550    0.0000 C   0  0
   26.8480    3.0800    0.0000 C   0  0
   27.5630    3.4920    0.0000 C   0  0
   28.2780    3.0800    0.0000 C   0  0
   28.9920    3.4920    0.0000 C   0  0
   29.7060    3.0800    0.0000 C   0  0
   29.7060    2.2550    0.0000 C   0  0
   30.4210    1.8420    0.0000 C   0  0
   30.4210    1.0170    0.0000 C   0  0
   29.7060    0.6050    0.0000 C   0  0
   29.7060   -0.2200    0.0000 C   0  0
   28.9920   -0.6330    0.0000 C   0  0
   28.2780   -0.2200    0.0000 C   0  0
   27.5630   -0.6330    0.0000 C   0  0
   26.8480   -0.2200    0.0000 C   0  0
   26.1340   -0.6330    0.0000 C   0  0
   26.1340   -1.4580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07199

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13884

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.0960   -6.7940    0.0000 C   0  0
   27.0960   -7.6190    0.0000 C   0  0  1  0  0  0
   26.3820   -8.0310    0.0000 C   0  0
   27.8110   -6.3810    0.0000 O   0  0
   25.6680   -7.6190    0.0000 O   0  0
   27.8110   -8.0310    0.0000 O   0  0
   22.0950   -8.8560    0.0000 C   0  0
   21.3810   -9.2690    0.0000 C   0  0
   20.6660   -8.8560    0.0000 C   0  0
   19.9520   -9.2690    0.0000 C   0  0
   19.2370   -8.8560    0.0000 C   0  0
   18.5230   -9.2690    0.0000 C   0  0
   17.8080   -8.8560    0.0000 C   0  0
   17.8080   -8.0310    0.0000 C   0  0
   18.5230   -7.6190    0.0000 C   0  0
   19.2370   -8.0310    0.0000 C   0  0
   19.9520   -7.6190    0.0000 C   0  0
   20.6660   -8.0310    0.0000 C   0  0
   21.3810   -7.6190    0.0000 C   0  0
   22.0950   -8.0310    0.0000 C   0  0
   22.8100   -7.6190    0.0000 C   0  0
   23.5240   -8.0310    0.0000 C   0  0
   24.2380   -7.6190    0.0000 C   0  0
   24.9530   -8.0310    0.0000 C   0  0
   24.9530   -8.8560    0.0000 O   0  0
   30.6690   -5.5560    0.0000 C   0  0
   31.3830   -5.1440    0.0000 C   0  0
   31.3830   -4.3190    0.0000 C   0  0
   32.0980   -3.9060    0.0000 C   0  0
   32.8120   -4.3190    0.0000 C   0  0
   33.5270   -3.9060    0.0000 C   0  0
   34.2410   -4.3190    0.0000 C   0  0
   34.2410   -5.1440    0.0000 C   0  0
   34.9560   -5.5560    0.0000 C   0  0
   34.9560   -6.3810    0.0000 C   0  0
   34.2410   -6.7940    0.0000 C   0  0
   34.2410   -7.6190    0.0000 C   0  0
   33.5270   -8.0310    0.0000 C   0  0
   32.8120   -7.6190    0.0000 C   0  0
   32.0980   -8.0310    0.0000 C   0  0
   31.3830   -7.6190    0.0000 C   0  0
   30.6690   -8.0310    0.0000 C   0  0
   29.9540   -7.6190    0.0000 C   0  0
   29.2400   -8.0310    0.0000 C   0  0
   28.5250   -7.6190    0.0000 C   0  0
   28.5250   -6.7940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07200

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13885

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.6000   -1.5280    0.0000 C   0  0
   24.6000   -0.7020    0.0000 C   0  0  1  0  0  0
   23.8860   -0.2900    0.0000 C   0  0
   25.3150   -1.9400    0.0000 O   0  0
   23.1710   -0.7020    0.0000 O   0  0
   25.3150   -0.2900    0.0000 O   0  0
   16.7410   -4.4150    0.0000 C   0  0
   16.0270   -4.0030    0.0000 C   0  0
   16.0270   -3.1780    0.0000 C   0  0
   15.3120   -2.7650    0.0000 C   0  0
   15.3120   -1.9400    0.0000 C   0  0
   14.5980   -1.5280    0.0000 C   0  0
   14.5980   -0.7020    0.0000 C   0  0
   15.3120   -0.2900    0.0000 C   0  0
   16.0270   -0.7020    0.0000 C   0  0
   16.7410   -0.2900    0.0000 C   0  0
   17.4560   -0.7020    0.0000 C   0  0
   18.1700   -0.2900    0.0000 C   0  0
   18.8840   -0.7020    0.0000 C   0  0
   19.5990   -0.2900    0.0000 C   0  0
   20.3130   -0.7020    0.0000 C   0  0
   21.0280   -0.2900    0.0000 C   0  0
   21.7420   -0.7020    0.0000 C   0  0
   22.4570   -0.2900    0.0000 C   0  0
   22.4570    0.5350    0.0000 O   0  0
   27.4580    0.9480    0.0000 C   0  0
   26.7440    0.5350    0.0000 C   0  0
   26.0290    0.9480    0.0000 C   0  0
   26.0290    1.7720    0.0000 C   0  0
   26.7440    2.1850    0.0000 C   0  0
   26.7440    3.0100    0.0000 C   0  0
   27.4580    3.4220    0.0000 C   0  0
   28.1730    3.0100    0.0000 C   0  0
   28.8870    3.4220    0.0000 C   0  0
   29.6020    3.0100    0.0000 C   0  0
   29.6020    2.1850    0.0000 C   0  0
   30.3160    1.7720    0.0000 C   0  0
   30.3160    0.9480    0.0000 C   0  0
   29.6020    0.5350    0.0000 C   0  0
   29.6020   -0.2900    0.0000 C   0  0
   28.8870   -0.7020    0.0000 C   0  0
   28.1730   -0.2900    0.0000 C   0  0
   27.4580   -0.7020    0.0000 C   0  0
   26.7440   -0.2900    0.0000 C   0  0
   26.0290   -0.7020    0.0000 C   0  0
   26.0290   -1.5280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07201

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13886

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   34.5850   -8.8220    0.0000 C   0  0
   34.5850   -9.6460    0.0000 C   0  0  1  0  0  0
   33.8700  -10.0590    0.0000 C   0  0
   35.2990   -8.4090    0.0000 O   0  0
   33.1560   -9.6460    0.0000 O   0  0
   35.2990  -10.0590    0.0000 O   0  0
   29.5830  -10.8840    0.0000 C   0  0
   28.8690  -11.2960    0.0000 C   0  0
   28.1540  -10.8840    0.0000 C   0  0
   27.4400  -11.2960    0.0000 C   0  0
   26.7250  -10.8840    0.0000 C   0  0
   26.0110  -11.2960    0.0000 C   0  0
   25.2960  -10.8840    0.0000 C   0  0
   25.2960  -10.0590    0.0000 C   0  0
   26.0110   -9.6460    0.0000 C   0  0
   26.7250  -10.0590    0.0000 C   0  0
   27.4400   -9.6460    0.0000 C   0  0
   28.1540  -10.0590    0.0000 C   0  0
   28.8690   -9.6460    0.0000 C   0  0
   29.5830  -10.0590    0.0000 C   0  0
   30.2980   -9.6460    0.0000 C   0  0
   31.0120  -10.0590    0.0000 C   0  0
   31.7270   -9.6460    0.0000 C   0  0
   32.4410  -10.0590    0.0000 C   0  0
   32.4410  -10.8840    0.0000 O   0  0
   51.0170  -10.0590    0.0000 C   0  0
   50.3030   -9.6460    0.0000 C   0  0
   49.5880  -10.0590    0.0000 C   0  0
   48.8740   -9.6460    0.0000 C   0  0
   48.1600  -10.0590    0.0000 C   0  0
   47.4450   -9.6460    0.0000 C   0  0
   46.7310  -10.0590    0.0000 C   0  0
   46.0160   -9.6460    0.0000 C   0  0
   45.3020  -10.0590    0.0000 C   0  0
   44.5870   -9.6460    0.0000 C   0  0
   43.8730  -10.0590    0.0000 C   0  0
   43.1580   -9.6460    0.0000 C   0  0
   42.4440  -10.0590    0.0000 C   0  0
   41.7290   -9.6460    0.0000 C   0  0
   41.0150  -10.0590    0.0000 C   0  0
   40.3000   -9.6460    0.0000 C   0  0
   39.5860  -10.0590    0.0000 C   0  0
   38.8710   -9.6460    0.0000 C   0  0
   38.1570  -10.0590    0.0000 C   0  0
   37.4420   -9.6460    0.0000 C   0  0
   36.7280  -10.0590    0.0000 C   0  0
   36.0140   -9.6460    0.0000 C   0  0
   36.0140   -8.8220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:0/0:0)

> <Source_Id>
HMDB07202

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13887

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   32.5480   -1.2540    0.0000 C   0  0
   32.5480   -0.4290    0.0000 C   0  0  1  0  0  0
   31.8340   -0.0170    0.0000 C   0  0
   33.2630   -1.6670    0.0000 O   0  0
   31.1200   -0.4290    0.0000 O   0  0
   33.2630   -0.0170    0.0000 O   0  0
   24.6890   -4.1420    0.0000 C   0  0
   23.9750   -3.7290    0.0000 C   0  0
   23.9750   -2.9040    0.0000 C   0  0
   23.2600   -2.4920    0.0000 C   0  0
   23.2600   -1.6670    0.0000 C   0  0
   22.5460   -1.2540    0.0000 C   0  0
   22.5460   -0.4290    0.0000 C   0  0
   23.2600   -0.0170    0.0000 C   0  0
   23.9750   -0.4290    0.0000 C   0  0
   24.6890   -0.0170    0.0000 C   0  0
   25.4040   -0.4290    0.0000 C   0  0
   26.1180   -0.0170    0.0000 C   0  0
   26.8330   -0.4290    0.0000 C   0  0
   27.5470   -0.0170    0.0000 C   0  0
   28.2620   -0.4290    0.0000 C   0  0
   28.9760   -0.0170    0.0000 C   0  0
   29.6900   -0.4290    0.0000 C   0  0
   30.4050   -0.0170    0.0000 C   0  0
   30.4050    0.8080    0.0000 O   0  0
   40.4080    4.9330    0.0000 C   0  0
   41.1220    4.5210    0.0000 C   0  0
   41.1220    3.6960    0.0000 C   0  0
   41.8370    3.2830    0.0000 C   0  0
   41.8370    2.4580    0.0000 C   0  0
   42.5510    2.0460    0.0000 C   0  0
   42.5510    1.2210    0.0000 C   0  0
   43.2660    0.8080    0.0000 C   0  0
   43.2660   -0.0170    0.0000 C   0  0
   42.5510   -0.4290    0.0000 C   0  0
   41.8370   -0.0170    0.0000 C   0  0
   41.1220   -0.4290    0.0000 C   0  0
   40.4080   -0.0170    0.0000 C   0  0
   39.6930   -0.4290    0.0000 C   0  0
   38.9790   -0.0170    0.0000 C   0  0
   38.2640   -0.4290    0.0000 C   0  0
   37.5500   -0.0170    0.0000 C   0  0
   36.8350   -0.4290    0.0000 C   0  0
   36.1210   -0.0170    0.0000 C   0  0
   35.4060   -0.4290    0.0000 C   0  0
   34.6920   -0.0170    0.0000 C   0  0
   33.9770   -0.4290    0.0000 C   0  0
   33.9770   -1.2540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07203

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13888

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.8600   -0.8440    0.0000 C   0  0
   26.8600   -0.0200    0.0000 C   0  0  1  0  0  0
   26.1460    0.3930    0.0000 C   0  0
   27.5750   -1.2570    0.0000 O   0  0
   25.4310   -0.0200    0.0000 O   0  0
   27.5750    0.3930    0.0000 O   0  0
   19.0010   -3.7320    0.0000 C   0  0
   18.2870   -3.3200    0.0000 C   0  0
   18.2870   -2.4940    0.0000 C   0  0
   17.5720   -2.0820    0.0000 C   0  0
   17.5720   -1.2570    0.0000 C   0  0
   16.8580   -0.8440    0.0000 C   0  0
   16.8580   -0.0200    0.0000 C   0  0
   17.5720    0.3930    0.0000 C   0  0
   18.2870   -0.0200    0.0000 C   0  0
   19.0010    0.3930    0.0000 C   0  0
   19.7160   -0.0200    0.0000 C   0  0
   20.4300    0.3930    0.0000 C   0  0
   21.1450   -0.0200    0.0000 C   0  0
   21.8590    0.3930    0.0000 C   0  0
   22.5740   -0.0200    0.0000 C   0  0
   23.2880    0.3930    0.0000 C   0  0
   24.0020   -0.0200    0.0000 C   0  0
   24.7170    0.3930    0.0000 C   0  0
   24.7170    1.2180    0.0000 O   0  0
   34.7200    2.8680    0.0000 C   0  0
   35.4340    2.4560    0.0000 C   0  0
   36.1480    2.8680    0.0000 C   0  0
   36.8630    2.4560    0.0000 C   0  0
   37.5770    2.8680    0.0000 C   0  0
   38.2920    2.4560    0.0000 C   0  0
   38.2920    1.6300    0.0000 C   0  0
   37.5770    1.2180    0.0000 C   0  0
   37.5770    0.3930    0.0000 C   0  0
   36.8630   -0.0200    0.0000 C   0  0
   36.1480    0.3930    0.0000 C   0  0
   35.4340   -0.0200    0.0000 C   0  0
   34.7200    0.3930    0.0000 C   0  0
   34.0050   -0.0200    0.0000 C   0  0
   33.2910    0.3930    0.0000 C   0  0
   32.5760   -0.0200    0.0000 C   0  0
   31.8620    0.3930    0.0000 C   0  0
   31.1470   -0.0200    0.0000 C   0  0
   30.4330    0.3930    0.0000 C   0  0
   29.7180   -0.0200    0.0000 C   0  0
   29.0040    0.3930    0.0000 C   0  0
   28.2890   -0.0200    0.0000 C   0  0
   28.2890   -0.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07204

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13889

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.6480   -1.1440    0.0000 C   0  0
   25.6480   -0.3200    0.0000 C   0  0  1  0  0  0
   24.9340    0.0930    0.0000 C   0  0
   26.3630   -1.5570    0.0000 O   0  0
   24.2190   -0.3200    0.0000 O   0  0
   26.3630    0.0930    0.0000 O   0  0
   17.7890   -4.0320    0.0000 C   0  0
   17.0740   -3.6200    0.0000 C   0  0
   17.0740   -2.7940    0.0000 C   0  0
   16.3600   -2.3820    0.0000 C   0  0
   16.3600   -1.5570    0.0000 C   0  0
   15.6460   -1.1440    0.0000 C   0  0
   15.6460   -0.3200    0.0000 C   0  0
   16.3600    0.0930    0.0000 C   0  0
   17.0740   -0.3200    0.0000 C   0  0
   17.7890    0.0930    0.0000 C   0  0
   18.5030   -0.3200    0.0000 C   0  0
   19.2180    0.0930    0.0000 C   0  0
   19.9320   -0.3200    0.0000 C   0  0
   20.6470    0.0930    0.0000 C   0  0
   21.3610   -0.3200    0.0000 C   0  0
   22.0760    0.0930    0.0000 C   0  0
   22.7900   -0.3200    0.0000 C   0  0
   23.5050    0.0930    0.0000 C   0  0
   23.5050    0.9180    0.0000 O   0  0
   31.3640    1.3300    0.0000 C   0  0
   30.6490    0.9180    0.0000 C   0  0
   29.9350    1.3300    0.0000 C   0  0
   29.9350    2.1560    0.0000 C   0  0
   29.2200    2.5680    0.0000 C   0  0
   29.2200    3.3930    0.0000 C   0  0
   29.9350    3.8060    0.0000 C   0  0
   30.6490    3.3930    0.0000 C   0  0
   31.3640    3.8060    0.0000 C   0  0
   32.0780    3.3930    0.0000 C   0  0
   32.0780    2.5680    0.0000 C   0  0
   32.7930    2.1560    0.0000 C   0  0
   32.7930    1.3300    0.0000 C   0  0
   32.0780    0.9180    0.0000 C   0  0
   32.0780    0.0930    0.0000 C   0  0
   31.3640   -0.3200    0.0000 C   0  0
   30.6490    0.0930    0.0000 C   0  0
   29.9350   -0.3200    0.0000 C   0  0
   29.2200    0.0930    0.0000 C   0  0
   28.5060   -0.3200    0.0000 C   0  0
   27.7920    0.0930    0.0000 C   0  0
   27.0770   -0.3200    0.0000 C   0  0
   27.0770   -1.1440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07205

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13890

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.6240   -5.7700    0.0000 C   0  0
   26.6240   -6.5950    0.0000 C   0  0  1  0  0  0
   25.9090   -7.0080    0.0000 C   0  0
   27.3380   -5.3580    0.0000 O   0  0
   25.1950   -6.5950    0.0000 O   0  0
   27.3380   -7.0080    0.0000 O   0  0
   21.6220   -7.8330    0.0000 C   0  0
   20.9080   -8.2450    0.0000 C   0  0
   20.1930   -7.8330    0.0000 C   0  0
   19.4790   -8.2450    0.0000 C   0  0
   18.7640   -7.8330    0.0000 C   0  0
   18.0500   -8.2450    0.0000 C   0  0
   17.3350   -7.8330    0.0000 C   0  0
   17.3350   -7.0080    0.0000 C   0  0
   18.0500   -6.5950    0.0000 C   0  0
   18.7640   -7.0080    0.0000 C   0  0
   19.4790   -6.5950    0.0000 C   0  0
   20.1930   -7.0080    0.0000 C   0  0
   20.9080   -6.5950    0.0000 C   0  0
   21.6220   -7.0080    0.0000 C   0  0
   22.3370   -6.5950    0.0000 C   0  0
   23.0510   -7.0080    0.0000 C   0  0
   23.7660   -6.5950    0.0000 C   0  0
   24.4800   -7.0080    0.0000 C   0  0
   24.4800   -7.8330    0.0000 O   0  0
   25.1950   -0.8200    0.0000 C   0  0
   25.1950   -1.6450    0.0000 C   0  0
   25.9090   -2.0580    0.0000 C   0  0
   25.9090   -2.8830    0.0000 C   0  0
   26.6240   -3.2950    0.0000 C   0  0
   26.6240   -4.1200    0.0000 C   0  0
   27.3380   -4.5330    0.0000 C   0  0
   28.0520   -4.1200    0.0000 C   0  0
   28.0520   -3.2950    0.0000 C   0  0
   28.7670   -2.8830    0.0000 C   0  0
   29.4810   -3.2950    0.0000 C   0  0
   30.1960   -2.8830    0.0000 C   0  0
   30.9100   -3.2950    0.0000 C   0  0
   30.9100   -4.1200    0.0000 C   0  0
   31.6250   -4.5330    0.0000 C   0  0
   31.6250   -5.3580    0.0000 C   0  0
   30.9100   -5.7700    0.0000 C   0  0
   30.9100   -6.5950    0.0000 C   0  0
   30.1960   -7.0080    0.0000 C   0  0
   29.4810   -6.5950    0.0000 C   0  0
   28.7670   -7.0080    0.0000 C   0  0
   28.0520   -6.5950    0.0000 C   0  0
   28.0520   -5.7700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07206

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13891

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.3260   -1.8010    0.0000 C   0  0
   27.3260   -0.9760    0.0000 C   0  0  1  0  0  0
   26.6120   -0.5630    0.0000 C   0  0
   28.0410   -2.2130    0.0000 O   0  0
   25.8970   -0.9760    0.0000 O   0  0
   28.0410   -0.5630    0.0000 O   0  0
   19.4670   -4.6880    0.0000 C   0  0
   18.7520   -4.2760    0.0000 C   0  0
   18.7520   -3.4510    0.0000 C   0  0
   18.0380   -3.0380    0.0000 C   0  0
   18.0380   -2.2130    0.0000 C   0  0
   17.3240   -1.8010    0.0000 C   0  0
   17.3240   -0.9760    0.0000 C   0  0
   18.0380   -0.5630    0.0000 C   0  0
   18.7520   -0.9760    0.0000 C   0  0
   19.4670   -0.5630    0.0000 C   0  0
   20.1810   -0.9760    0.0000 C   0  0
   20.8960   -0.5630    0.0000 C   0  0
   21.6100   -0.9760    0.0000 C   0  0
   22.3250   -0.5630    0.0000 C   0  0
   23.0390   -0.9760    0.0000 C   0  0
   23.7540   -0.5630    0.0000 C   0  0
   24.4680   -0.9760    0.0000 C   0  0
   25.1830   -0.5630    0.0000 C   0  0
   25.1830    0.2620    0.0000 O   0  0
   31.6130    0.6740    0.0000 C   0  0
   30.8980    0.2620    0.0000 C   0  0
   30.1840    0.6740    0.0000 C   0  0
   30.1840    1.4990    0.0000 C   0  0
   30.8980    1.9120    0.0000 C   0  0
   30.8980    2.7370    0.0000 C   0  0
   31.6130    3.1490    0.0000 C   0  0
   32.3270    2.7370    0.0000 C   0  0
   33.0420    3.1490    0.0000 C   0  0
   33.7560    2.7370    0.0000 C   0  0
   33.7560    1.9120    0.0000 C   0  0
   34.4710    1.4990    0.0000 C   0  0
   34.4710    0.6740    0.0000 C   0  0
   33.7560    0.2620    0.0000 C   0  0
   33.7560   -0.5630    0.0000 C   0  0
   33.0420   -0.9760    0.0000 C   0  0
   32.3270   -0.5630    0.0000 C   0  0
   31.6130   -0.9760    0.0000 C   0  0
   30.8980   -0.5630    0.0000 C   0  0
   30.1840   -0.9760    0.0000 C   0  0
   29.4700   -0.5630    0.0000 C   0  0
   28.7550   -0.9760    0.0000 C   0  0
   28.7550   -1.8010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07207

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13892

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.7250   -5.8200    0.0000 C   0  0
   26.7250   -6.6450    0.0000 C   0  0  1  0  0  0
   26.0100   -7.0580    0.0000 C   0  0
   27.4390   -5.4080    0.0000 O   0  0
   25.2960   -6.6450    0.0000 O   0  0
   27.4390   -7.0580    0.0000 O   0  0
   21.7240   -7.8830    0.0000 C   0  0
   21.0090   -8.2950    0.0000 C   0  0
   20.2950   -7.8830    0.0000 C   0  0
   19.5800   -8.2950    0.0000 C   0  0
   18.8660   -7.8830    0.0000 C   0  0
   18.1510   -8.2950    0.0000 C   0  0
   17.4370   -7.8830    0.0000 C   0  0
   17.4370   -7.0580    0.0000 C   0  0
   18.1510   -6.6450    0.0000 C   0  0
   18.8660   -7.0580    0.0000 C   0  0
   19.5800   -6.6450    0.0000 C   0  0
   20.2950   -7.0580    0.0000 C   0  0
   21.0090   -6.6450    0.0000 C   0  0
   21.7240   -7.0580    0.0000 C   0  0
   22.4380   -6.6450    0.0000 C   0  0
   23.1520   -7.0580    0.0000 C   0  0
   23.8670   -6.6450    0.0000 C   0  0
   24.5820   -7.0580    0.0000 C   0  0
   24.5820   -7.8830    0.0000 O   0  0
   26.7250   -0.8700    0.0000 C   0  0
   26.7250   -1.6950    0.0000 C   0  0
   27.4390   -2.1080    0.0000 C   0  0
   27.4390   -2.9330    0.0000 C   0  0
   26.7250   -3.3450    0.0000 C   0  0
   26.7250   -4.1700    0.0000 C   0  0
   27.4390   -4.5830    0.0000 C   0  0
   28.1540   -4.1700    0.0000 C   0  0
   28.1540   -3.3450    0.0000 C   0  0
   28.8680   -2.9330    0.0000 C   0  0
   29.5830   -3.3450    0.0000 C   0  0
   30.2970   -2.9330    0.0000 C   0  0
   31.0120   -3.3450    0.0000 C   0  0
   31.0120   -4.1700    0.0000 C   0  0
   31.7260   -4.5830    0.0000 C   0  0
   31.7260   -5.4080    0.0000 C   0  0
   31.0120   -5.8200    0.0000 C   0  0
   31.0120   -6.6450    0.0000 C   0  0
   30.2970   -7.0580    0.0000 C   0  0
   29.5830   -6.6450    0.0000 C   0  0
   28.8680   -7.0580    0.0000 C   0  0
   28.1540   -6.6450    0.0000 C   0  0
   28.1540   -5.8200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07208

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13893

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   34.7200   -9.1500    0.0000 C   0  0
   34.7200   -9.9750    0.0000 C   0  0  1  0  0  0
   34.0050  -10.3880    0.0000 C   0  0
   35.4340   -8.7380    0.0000 O   0  0
   33.2910   -9.9750    0.0000 O   0  0
   35.4340  -10.3880    0.0000 O   0  0
   29.7180  -11.2130    0.0000 C   0  0
   29.0040  -11.6250    0.0000 C   0  0
   28.2890  -11.2130    0.0000 C   0  0
   27.5750  -11.6250    0.0000 C   0  0
   26.8600  -11.2130    0.0000 C   0  0
   26.1460  -11.6250    0.0000 C   0  0
   25.4310  -11.2130    0.0000 C   0  0
   25.4310  -10.3880    0.0000 C   0  0
   26.1460   -9.9750    0.0000 C   0  0
   26.8600  -10.3880    0.0000 C   0  0
   27.5750   -9.9750    0.0000 C   0  0
   28.2890  -10.3880    0.0000 C   0  0
   29.0040   -9.9750    0.0000 C   0  0
   29.7180  -10.3880    0.0000 C   0  0
   30.4330   -9.9750    0.0000 C   0  0
   31.1470  -10.3880    0.0000 C   0  0
   31.8620   -9.9750    0.0000 C   0  0
   32.5760  -10.3880    0.0000 C   0  0
   32.5760  -11.2130    0.0000 O   0  0
   52.5810  -10.3880    0.0000 C   0  0
   51.8670   -9.9750    0.0000 C   0  0
   51.1520  -10.3880    0.0000 C   0  0
   50.4380   -9.9750    0.0000 C   0  0
   49.7230  -10.3880    0.0000 C   0  0
   49.0090   -9.9750    0.0000 C   0  0
   48.2940  -10.3880    0.0000 C   0  0
   47.5800   -9.9750    0.0000 C   0  0
   46.8660  -10.3880    0.0000 C   0  0
   46.1510   -9.9750    0.0000 C   0  0
   45.4370  -10.3880    0.0000 C   0  0
   44.7220   -9.9750    0.0000 C   0  0
   44.0080  -10.3880    0.0000 C   0  0
   43.2930   -9.9750    0.0000 C   0  0
   42.5790  -10.3880    0.0000 C   0  0
   41.8640   -9.9750    0.0000 C   0  0
   41.1500  -10.3880    0.0000 C   0  0
   40.4350   -9.9750    0.0000 C   0  0
   39.7210  -10.3880    0.0000 C   0  0
   39.0060   -9.9750    0.0000 C   0  0
   38.2920  -10.3880    0.0000 C   0  0
   37.5770   -9.9750    0.0000 C   0  0
   36.8630  -10.3880    0.0000 C   0  0
   36.1480   -9.9750    0.0000 C   0  0
   36.1480   -9.1500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/24:0/0:0)

> <Source_Id>
HMDB07209

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13894

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.7190   -0.9520    0.0000 C   0  0
   32.7190   -0.1270    0.0000 C   0  0  1  0  0  0
   32.0050    0.2850    0.0000 C   0  0
   33.4340   -1.3650    0.0000 O   0  0
   31.2900   -0.1270    0.0000 O   0  0
   33.4340    0.2850    0.0000 O   0  0
   24.8600   -3.8400    0.0000 C   0  0
   24.1450   -3.4270    0.0000 C   0  0
   24.1450   -2.6020    0.0000 C   0  0
   23.4310   -2.1900    0.0000 C   0  0
   23.4310   -1.3650    0.0000 C   0  0
   22.7160   -0.9520    0.0000 C   0  0
   22.7160   -0.1270    0.0000 C   0  0
   23.4310    0.2850    0.0000 C   0  0
   24.1450   -0.1270    0.0000 C   0  0
   24.8600    0.2850    0.0000 C   0  0
   25.5740   -0.1270    0.0000 C   0  0
   26.2890    0.2850    0.0000 C   0  0
   27.0030   -0.1270    0.0000 C   0  0
   27.7180    0.2850    0.0000 C   0  0
   28.4320   -0.1270    0.0000 C   0  0
   29.1470    0.2850    0.0000 C   0  0
   29.8610   -0.1270    0.0000 C   0  0
   30.5760    0.2850    0.0000 C   0  0
   30.5760    1.1100    0.0000 O   0  0
   42.0070    5.2350    0.0000 C   0  0
   42.7220    4.8230    0.0000 C   0  0
   42.7220    3.9980    0.0000 C   0  0
   43.4360    3.5850    0.0000 C   0  0
   43.4360    2.7600    0.0000 C   0  0
   44.1510    2.3480    0.0000 C   0  0
   44.1510    1.5230    0.0000 C   0  0
   44.8650    1.1100    0.0000 C   0  0
   44.8650    0.2850    0.0000 C   0  0
   44.1510   -0.1270    0.0000 C   0  0
   43.4360    0.2850    0.0000 C   0  0
   42.7220   -0.1270    0.0000 C   0  0
   42.0070    0.2850    0.0000 C   0  0
   41.2930   -0.1270    0.0000 C   0  0
   40.5780    0.2850    0.0000 C   0  0
   39.8640   -0.1270    0.0000 C   0  0
   39.1490    0.2850    0.0000 C   0  0
   38.4350   -0.1270    0.0000 C   0  0
   37.7200    0.2850    0.0000 C   0  0
   37.0060   -0.1270    0.0000 C   0  0
   36.2910    0.2850    0.0000 C   0  0
   35.5770   -0.1270    0.0000 C   0  0
   34.8620    0.2850    0.0000 C   0  0
   34.1480   -0.1270    0.0000 C   0  0
   34.1480   -0.9520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:1(11Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07210

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(11Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13895

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   17.5890    1.0830    0.0000 O   0  0
   16.8750    1.4950    0.0000 C   0  0
   16.1600    1.0830    0.0000 C   0  0  2  0  0  0
   16.1600    0.2580    0.0000 C   0  0
   15.4460   -0.1550    0.0000 O   0  0
   15.4460    1.4950    0.0000 O   0  0
   19.0180    3.5580    0.0000 C   0  0
   19.0180    2.7330    0.0000 C   0  0
   19.7330    2.3200    0.0000 C   0  0
   20.4470    2.7330    0.0000 C   0  0
   21.1620    2.3200    0.0000 C   0  0
   21.8760    2.7330    0.0000 C   0  0
   22.5910    2.3200    0.0000 C   0  0
   23.3050    2.7330    0.0000 C   0  0
   24.0200    2.3200    0.0000 C   0  0
   24.0200    1.4950    0.0000 C   0  0
   23.3050    1.0830    0.0000 C   0  0
   22.5910    1.4950    0.0000 C   0  0
   21.8760    1.0830    0.0000 C   0  0
   21.1620    1.4950    0.0000 C   0  0
   20.4470    1.0830    0.0000 C   0  0
   19.7330    1.4950    0.0000 C   0  0
   19.0180    1.0830    0.0000 C   0  0
   18.3040    1.4950    0.0000 C   0  0
   18.3040    2.3200    0.0000 O   0  0
    5.4430    1.4950    0.0000 C   0  0
    6.1580    1.0830    0.0000 C   0  0
    6.8720    1.4950    0.0000 C   0  0
    7.5870    1.0830    0.0000 C   0  0
    8.3010    1.4950    0.0000 C   0  0
    9.0160    1.0830    0.0000 C   0  0
    9.7300    1.4950    0.0000 C   0  0
   10.4440    1.0830    0.0000 C   0  0
   11.1590    1.4950    0.0000 C   0  0
   11.8740    1.0830    0.0000 C   0  0
   12.5880    1.4950    0.0000 C   0  0
   13.3020    1.0830    0.0000 C   0  0
   14.0170    1.4950    0.0000 C   0  0
   14.7310    1.0830    0.0000 C   0  0
   14.7310    0.2580    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/14:0/0:0)

> <Source_Id>
HMDB07211

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13896

> <Molecular_Formula>
C35H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.491025

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   16.7430   -7.1870    0.0000 O   0  0
   16.0290   -7.6000    0.0000 C   0  0
   15.3140   -7.1870    0.0000 C   0  0  2  0  0  0
   15.3140   -6.3620    0.0000 C   0  0
   14.6000   -5.9500    0.0000 O   0  0
   14.6000   -7.6000    0.0000 O   0  0
   21.0300   -2.2370    0.0000 C   0  0
   21.7450   -2.6500    0.0000 C   0  0
   21.7450   -3.4750    0.0000 C   0  0
   22.4590   -3.8870    0.0000 C   0  0
   22.4590   -4.7120    0.0000 C   0  0
   23.1740   -5.1250    0.0000 C   0  0
   23.1740   -5.9500    0.0000 C   0  0
   23.8880   -6.3620    0.0000 C   0  0
   23.8880   -7.1870    0.0000 C   0  0
   23.1740   -7.6000    0.0000 C   0  0
   22.4590   -7.1870    0.0000 C   0  0
   21.7450   -7.6000    0.0000 C   0  0
   21.0300   -7.1870    0.0000 C   0  0
   20.3160   -7.6000    0.0000 C   0  0
   19.6010   -7.1870    0.0000 C   0  0
   18.8870   -7.6000    0.0000 C   0  0
   18.1720   -7.1870    0.0000 C   0  0
   17.4580   -7.6000    0.0000 C   0  0
   17.4580   -8.4250    0.0000 O   0  0
    8.8840  -10.0750    0.0000 C   0  0
    8.1700   -9.6620    0.0000 C   0  0
    8.1700   -8.8370    0.0000 C   0  0
    7.4550   -8.4250    0.0000 C   0  0
    7.4550   -7.6000    0.0000 C   0  0
    8.1700   -7.1870    0.0000 C   0  0
    8.8840   -7.6000    0.0000 C   0  0
    9.5990   -7.1870    0.0000 C   0  0
   10.3130   -7.6000    0.0000 C   0  0
   11.0280   -7.1870    0.0000 C   0  0
   11.7420   -7.6000    0.0000 C   0  0
   12.4560   -7.1870    0.0000 C   0  0
   13.1710   -7.6000    0.0000 C   0  0
   13.8850   -7.1870    0.0000 C   0  0
   13.8850   -6.3620    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07212

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13897

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   17.7330   -9.2230    0.0000 O   0  0
   17.0190   -9.6360    0.0000 C   0  0
   16.3040   -9.2230    0.0000 C   0  0  2  0  0  0
   16.3040   -8.3980    0.0000 C   0  0
   15.5900   -7.9860    0.0000 O   0  0
   15.5900   -9.6360    0.0000 O   0  0
   22.0200   -4.2730    0.0000 C   0  0
   22.7340   -4.6860    0.0000 C   0  0
   22.7340   -5.5110    0.0000 C   0  0
   23.4490   -5.9230    0.0000 C   0  0
   23.4490   -6.7480    0.0000 C   0  0
   24.1640   -7.1610    0.0000 C   0  0
   24.1640   -7.9860    0.0000 C   0  0
   24.8780   -8.3980    0.0000 C   0  0
   24.8780   -9.2230    0.0000 C   0  0
   24.1640   -9.6360    0.0000 C   0  0
   23.4490   -9.2230    0.0000 C   0  0
   22.7340   -9.6360    0.0000 C   0  0
   22.0200   -9.2230    0.0000 C   0  0
   21.3060   -9.6360    0.0000 C   0  0
   20.5910   -9.2230    0.0000 C   0  0
   19.8770   -9.6360    0.0000 C   0  0
   19.1620   -9.2230    0.0000 C   0  0
   18.4480   -9.6360    0.0000 C   0  0
   18.4480  -10.4610    0.0000 O   0  0
    4.8730   -9.2230    0.0000 C   0  0
    5.5870   -9.6360    0.0000 C   0  0
    6.3020   -9.2230    0.0000 C   0  0
    7.0160   -9.6360    0.0000 C   0  0
    7.7310   -9.2230    0.0000 C   0  0
    8.4450   -9.6360    0.0000 C   0  0
    9.1600   -9.2230    0.0000 C   0  0
    9.8740   -9.6360    0.0000 C   0  0
   10.5880   -9.2230    0.0000 C   0  0
   11.3030   -9.6360    0.0000 C   0  0
   12.0180   -9.2230    0.0000 C   0  0
   12.7320   -9.6360    0.0000 C   0  0
   13.4460   -9.2230    0.0000 C   0  0
   14.1610   -9.6360    0.0000 C   0  0
   14.8750   -9.2230    0.0000 C   0  0
   14.8750   -8.3980    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/15:0/0:0)

> <Source_Id>
HMDB07213

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13898

> <Molecular_Formula>
C36H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   17.9930    1.4960    0.0000 O   0  0
   17.2790    1.9080    0.0000 C   0  0
   16.5640    1.4960    0.0000 C   0  0  2  0  0  0
   16.5640    0.6710    0.0000 C   0  0
   15.8500    0.2580    0.0000 O   0  0
   15.8500    1.9080    0.0000 O   0  0
   19.4220    3.9710    0.0000 C   0  0
   19.4220    3.1460    0.0000 C   0  0
   20.1370    2.7340    0.0000 C   0  0
   20.8510    3.1460    0.0000 C   0  0
   21.5660    2.7340    0.0000 C   0  0
   22.2800    3.1460    0.0000 C   0  0
   22.9950    2.7340    0.0000 C   0  0
   23.7090    3.1460    0.0000 C   0  0
   24.4240    2.7340    0.0000 C   0  0
   24.4240    1.9080    0.0000 C   0  0
   23.7090    1.4960    0.0000 C   0  0
   22.9950    1.9080    0.0000 C   0  0
   22.2800    1.4960    0.0000 C   0  0
   21.5660    1.9080    0.0000 C   0  0
   20.8510    1.4960    0.0000 C   0  0
   20.1370    1.9080    0.0000 C   0  0
   19.4220    1.4960    0.0000 C   0  0
   18.7080    1.9080    0.0000 C   0  0
   18.7080    2.7340    0.0000 O   0  0
    4.4180    1.9080    0.0000 C   0  0
    5.1330    1.4960    0.0000 C   0  0
    5.8470    1.9080    0.0000 C   0  0
    6.5620    1.4960    0.0000 C   0  0
    7.2760    1.9080    0.0000 C   0  0
    7.9910    1.4960    0.0000 C   0  0
    8.7050    1.9080    0.0000 C   0  0
    9.4200    1.4960    0.0000 C   0  0
   10.1340    1.9080    0.0000 C   0  0
   10.8490    1.4960    0.0000 C   0  0
   11.5630    1.9080    0.0000 C   0  0
   12.2780    1.4960    0.0000 C   0  0
   12.9920    1.9080    0.0000 C   0  0
   13.7070    1.4960    0.0000 C   0  0
   14.4210    1.9080    0.0000 C   0  0
   15.1360    1.4960    0.0000 C   0  0
   15.1360    0.6710    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/16:0/0:0)
LMGL02010005

> <Source_Id>
HMDB07214
LMGL02010005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13899

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   16.6520   -6.8880    0.0000 O   0  0
   15.9380   -7.3000    0.0000 C   0  0
   15.2230   -6.8880    0.0000 C   0  0  2  0  0  0
   15.2230   -6.0630    0.0000 C   0  0
   14.5090   -5.6500    0.0000 O   0  0
   14.5090   -7.3000    0.0000 O   0  0
   20.9390   -1.9380    0.0000 C   0  0
   21.6530   -2.3500    0.0000 C   0  0
   21.6530   -3.1750    0.0000 C   0  0
   22.3680   -3.5880    0.0000 C   0  0
   22.3680   -4.4130    0.0000 C   0  0
   23.0820   -4.8250    0.0000 C   0  0
   23.0820   -5.6500    0.0000 C   0  0
   23.7970   -6.0630    0.0000 C   0  0
   23.7970   -6.8880    0.0000 C   0  0
   23.0820   -7.3000    0.0000 C   0  0
   22.3680   -6.8880    0.0000 C   0  0
   21.6530   -7.3000    0.0000 C   0  0
   20.9390   -6.8880    0.0000 C   0  0
   20.2240   -7.3000    0.0000 C   0  0
   19.5100   -6.8880    0.0000 C   0  0
   18.7960   -7.3000    0.0000 C   0  0
   18.0810   -6.8880    0.0000 C   0  0
   17.3660   -7.3000    0.0000 C   0  0
   17.3660   -8.1250    0.0000 O   0  0
    9.5070  -11.0130    0.0000 C   0  0
    8.7930  -10.6000    0.0000 C   0  0
    8.7930   -9.7750    0.0000 C   0  0
    8.0780   -9.3630    0.0000 C   0  0
    8.0780   -8.5380    0.0000 C   0  0
    7.3640   -8.1250    0.0000 C   0  0
    7.3640   -7.3000    0.0000 C   0  0
    8.0780   -6.8880    0.0000 C   0  0
    8.7930   -7.3000    0.0000 C   0  0
    9.5070   -6.8880    0.0000 C   0  0
   10.2220   -7.3000    0.0000 C   0  0
   10.9360   -6.8880    0.0000 C   0  0
   11.6510   -7.3000    0.0000 C   0  0
   12.3650   -6.8880    0.0000 C   0  0
   13.0800   -7.3000    0.0000 C   0  0
   13.7940   -6.8880    0.0000 C   0  0
   13.7940   -6.0630    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07215

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
13900

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.3700    1.9040    0.0000 O   0  0
   17.6560    2.3170    0.0000 C   0  0
   16.9410    1.9040    0.0000 C   0  0  2  0  0  0
   16.9410    1.0790    0.0000 C   0  0
   16.2270    0.6670    0.0000 O   0  0
   16.2270    2.3170    0.0000 O   0  0
   19.7990    4.3790    0.0000 C   0  0
   19.7990    3.5540    0.0000 C   0  0
   20.5140    3.1420    0.0000 C   0  0
   21.2280    3.5540    0.0000 C   0  0
   21.9420    3.1420    0.0000 C   0  0
   22.6570    3.5540    0.0000 C   0  0
   23.3710    3.1420    0.0000 C   0  0
   24.0860    3.5540    0.0000 C   0  0
   24.8000    3.1420    0.0000 C   0  0
   24.8000    2.3170    0.0000 C   0  0
   24.0860    1.9040    0.0000 C   0  0
   23.3710    2.3170    0.0000 C   0  0
   22.6570    1.9040    0.0000 C   0  0
   21.9420    2.3170    0.0000 C   0  0
   21.2280    1.9040    0.0000 C   0  0
   20.5140    2.3170    0.0000 C   0  0
   19.7990    1.9040    0.0000 C   0  0
   19.0840    2.3170    0.0000 C   0  0
   19.0840    3.1420    0.0000 O   0  0
    3.3660    2.3170    0.0000 C   0  0
    4.0810    1.9040    0.0000 C   0  0
    4.7950    2.3170    0.0000 C   0  0
    5.5100    1.9040    0.0000 C   0  0
    6.2240    2.3170    0.0000 C   0  0
    6.9380    1.9040    0.0000 C   0  0
    7.6530    2.3170    0.0000 C   0  0
    8.3680    1.9040    0.0000 C   0  0
    9.0820    2.3170    0.0000 C   0  0
    9.7960    1.9040    0.0000 C   0  0
   10.5110    2.3170    0.0000 C   0  0
   11.2250    1.9040    0.0000 C   0  0
   11.9400    2.3170    0.0000 C   0  0
   12.6540    1.9040    0.0000 C   0  0
   13.3690    2.3170    0.0000 C   0  0
   14.0830    1.9040    0.0000 C   0  0
   14.7980    2.3170    0.0000 C   0  0
   15.5120    1.9040    0.0000 C   0  0
   15.5120    1.0790    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:0/0:0)

> <Source_Id>
HMDB07216

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13901

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.0540   -7.3140    0.0000 O   0  0
   16.3400   -7.7260    0.0000 C   0  0
   15.6250   -7.3140    0.0000 C   0  0  2  0  0  0
   15.6250   -6.4890    0.0000 C   0  0
   14.9110   -6.0760    0.0000 O   0  0
   14.9110   -7.7260    0.0000 O   0  0
   21.3410   -2.3640    0.0000 C   0  0
   22.0560   -2.7760    0.0000 C   0  0
   22.0560   -3.6010    0.0000 C   0  0
   22.7700   -4.0140    0.0000 C   0  0
   22.7700   -4.8390    0.0000 C   0  0
   23.4840   -5.2510    0.0000 C   0  0
   23.4840   -6.0760    0.0000 C   0  0
   24.1990   -6.4890    0.0000 C   0  0
   24.1990   -7.3140    0.0000 C   0  0
   23.4840   -7.7260    0.0000 C   0  0
   22.7700   -7.3140    0.0000 C   0  0
   22.0560   -7.7260    0.0000 C   0  0
   21.3410   -7.3140    0.0000 C   0  0
   20.6270   -7.7260    0.0000 C   0  0
   19.9120   -7.3140    0.0000 C   0  0
   19.1980   -7.7260    0.0000 C   0  0
   18.4830   -7.3140    0.0000 C   0  0
   17.7690   -7.7260    0.0000 C   0  0
   17.7690   -8.5510    0.0000 O   0  0
    8.4810  -11.4390    0.0000 C   0  0
    7.7660  -11.0260    0.0000 C   0  0
    7.7660  -10.2010    0.0000 C   0  0
    7.0520   -9.7890    0.0000 C   0  0
    7.0520   -8.9640    0.0000 C   0  0
    6.3370   -8.5510    0.0000 C   0  0
    6.3370   -7.7260    0.0000 C   0  0
    7.0520   -7.3140    0.0000 C   0  0
    7.7660   -7.7260    0.0000 C   0  0
    8.4810   -7.3140    0.0000 C   0  0
    9.1950   -7.7260    0.0000 C   0  0
    9.9100   -7.3140    0.0000 C   0  0
   10.6240   -7.7260    0.0000 C   0  0
   11.3380   -7.3140    0.0000 C   0  0
   12.0530   -7.7260    0.0000 C   0  0
   12.7680   -7.3140    0.0000 C   0  0
   13.4820   -7.7260    0.0000 C   0  0
   14.1960   -7.3140    0.0000 C   0  0
   14.1960   -6.4890    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07217

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
13902

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.4500   -6.5840    0.0000 O   0  0
   15.7360   -6.9960    0.0000 C   0  0
   15.0210   -6.5840    0.0000 C   0  0  2  0  0  0
   15.0210   -5.7580    0.0000 C   0  0
   14.3070   -5.3460    0.0000 O   0  0
   14.3070   -6.9960    0.0000 O   0  0
   20.7370   -1.6340    0.0000 C   0  0
   21.4520   -2.0460    0.0000 C   0  0
   21.4520   -2.8710    0.0000 C   0  0
   22.1660   -3.2840    0.0000 C   0  0
   22.1660   -4.1080    0.0000 C   0  0
   22.8810   -4.5210    0.0000 C   0  0
   22.8810   -5.3460    0.0000 C   0  0
   23.5950   -5.7580    0.0000 C   0  0
   23.5950   -6.5840    0.0000 C   0  0
   22.8810   -6.9960    0.0000 C   0  0
   22.1660   -6.5840    0.0000 C   0  0
   21.4520   -6.9960    0.0000 C   0  0
   20.7370   -6.5840    0.0000 C   0  0
   20.0230   -6.9960    0.0000 C   0  0
   19.3080   -6.5840    0.0000 C   0  0
   18.5940   -6.9960    0.0000 C   0  0
   17.8790   -6.5840    0.0000 C   0  0
   17.1650   -6.9960    0.0000 C   0  0
   17.1650   -7.8210    0.0000 O   0  0
   10.0200  -11.9460    0.0000 C   0  0
    9.3060  -11.5340    0.0000 C   0  0
    9.3060  -10.7080    0.0000 C   0  0
    8.5910  -10.2960    0.0000 C   0  0
    8.5910   -9.4710    0.0000 C   0  0
    7.8770   -9.0580    0.0000 C   0  0
    7.8770   -8.2340    0.0000 C   0  0
    7.1620   -7.8210    0.0000 C   0  0
    7.1620   -6.9960    0.0000 C   0  0
    7.8770   -6.5840    0.0000 C   0  0
    8.5910   -6.9960    0.0000 C   0  0
    9.3060   -6.5840    0.0000 C   0  0
   10.0200   -6.9960    0.0000 C   0  0
   10.7350   -6.5840    0.0000 C   0  0
   11.4490   -6.9960    0.0000 C   0  0
   12.1640   -6.5840    0.0000 C   0  0
   12.8780   -6.9960    0.0000 C   0  0
   13.5920   -6.5840    0.0000 C   0  0
   13.5920   -5.7580    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:1(9Z)/0:0)
LMGL02010049

> <Source_Id>
HMDB07218
LMGL02010049

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13903

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.6430   -6.6630    0.0000 O   0  0
   15.9280   -7.0750    0.0000 C   0  0
   15.2140   -6.6630    0.0000 C   0  0  2  0  0  0
   15.2140   -5.8380    0.0000 C   0  0
   14.5000   -5.4250    0.0000 O   0  0
   14.5000   -7.0750    0.0000 O   0  0
   20.9300   -1.7130    0.0000 C   0  0
   21.6440   -2.1250    0.0000 C   0  0
   21.6440   -2.9500    0.0000 C   0  0
   22.3590   -3.3630    0.0000 C   0  0
   22.3590   -4.1880    0.0000 C   0  0
   23.0730   -4.6000    0.0000 C   0  0
   23.0730   -5.4250    0.0000 C   0  0
   23.7880   -5.8380    0.0000 C   0  0
   23.7880   -6.6630    0.0000 C   0  0
   23.0730   -7.0750    0.0000 C   0  0
   22.3590   -6.6630    0.0000 C   0  0
   21.6440   -7.0750    0.0000 C   0  0
   20.9300   -6.6630    0.0000 C   0  0
   20.2150   -7.0750    0.0000 C   0  0
   19.5010   -6.6630    0.0000 C   0  0
   18.7860   -7.0750    0.0000 C   0  0
   18.0720   -6.6630    0.0000 C   0  0
   17.3570   -7.0750    0.0000 C   0  0
   17.3570   -7.9000    0.0000 O   0  0
   10.2130   -9.5500    0.0000 C   0  0
    9.4980   -9.1380    0.0000 C   0  0
    8.7840   -9.5500    0.0000 C   0  0
    8.0690   -9.1380    0.0000 C   0  0
    7.3550   -9.5500    0.0000 C   0  0
    6.6400   -9.1380    0.0000 C   0  0
    6.6400   -8.3130    0.0000 C   0  0
    7.3550   -7.9000    0.0000 C   0  0
    7.3550   -7.0750    0.0000 C   0  0
    8.0690   -6.6630    0.0000 C   0  0
    8.7840   -7.0750    0.0000 C   0  0
    9.4980   -6.6630    0.0000 C   0  0
   10.2130   -7.0750    0.0000 C   0  0
   10.9270   -6.6630    0.0000 C   0  0
   11.6420   -7.0750    0.0000 C   0  0
   12.3560   -6.6630    0.0000 C   0  0
   13.0700   -7.0750    0.0000 C   0  0
   13.7850   -6.6630    0.0000 C   0  0
   13.7850   -5.8380    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:2(9Z,12Z)/0:0)
LMGL02010056

> <Source_Id>
HMDB07219
LMGL02010056

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13904

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.4240   -1.2460    0.0000 O   0  0
   15.7100   -0.8340    0.0000 C   0  0
   14.9950   -1.2460    0.0000 C   0  0  2  0  0  0
   14.9950   -2.0710    0.0000 C   0  0
   14.2800   -2.4840    0.0000 O   0  0
   14.2800   -0.8340    0.0000 O   0  0
   17.8530    1.2290    0.0000 C   0  0
   17.8530    0.4040    0.0000 C   0  0
   18.5670   -0.0090    0.0000 C   0  0
   19.2820    0.4040    0.0000 C   0  0
   19.9960   -0.0090    0.0000 C   0  0
   20.7110    0.4040    0.0000 C   0  0
   21.4250   -0.0090    0.0000 C   0  0
   22.1400    0.4040    0.0000 C   0  0
   22.8540   -0.0090    0.0000 C   0  0
   22.8540   -0.8340    0.0000 C   0  0
   22.1400   -1.2460    0.0000 C   0  0
   21.4250   -0.8340    0.0000 C   0  0
   20.7110   -1.2460    0.0000 C   0  0
   19.9960   -0.8340    0.0000 C   0  0
   19.2820   -1.2460    0.0000 C   0  0
   18.5670   -0.8340    0.0000 C   0  0
   17.8530   -1.2460    0.0000 C   0  0
   17.1380   -0.8340    0.0000 C   0  0
   17.1380   -0.0090    0.0000 O   0  0
   12.1370   -2.0710    0.0000 C   0  0
   11.4230   -2.4840    0.0000 C   0  0
   11.4230   -3.3090    0.0000 C   0  0
   10.7080   -3.7210    0.0000 C   0  0
   10.7080   -4.5460    0.0000 C   0  0
    9.9940   -4.9590    0.0000 C   0  0
    9.2790   -4.5460    0.0000 C   0  0
    9.2790   -3.7210    0.0000 C   0  0
    8.5650   -3.3090    0.0000 C   0  0
    8.5650   -2.4840    0.0000 C   0  0
    9.2790   -2.0710    0.0000 C   0  0
    9.2790   -1.2460    0.0000 C   0  0
    9.9940   -0.8340    0.0000 C   0  0
   10.7080   -1.2460    0.0000 C   0  0
   11.4230   -0.8340    0.0000 C   0  0
   12.1370   -1.2460    0.0000 C   0  0
   12.8520   -0.8340    0.0000 C   0  0
   13.5660   -1.2460    0.0000 C   0  0
   13.5660   -2.0710    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07220

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13905

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.6430   -6.5450    0.0000 O   0  0
   15.9280   -6.9580    0.0000 C   0  0
   15.2140   -6.5450    0.0000 C   0  0  2  0  0  0
   15.2140   -5.7200    0.0000 C   0  0
   14.5000   -5.3080    0.0000 O   0  0
   14.5000   -6.9580    0.0000 O   0  0
   20.9300   -1.5950    0.0000 C   0  0
   21.6440   -2.0070    0.0000 C   0  0
   21.6440   -2.8320    0.0000 C   0  0
   22.3590   -3.2450    0.0000 C   0  0
   22.3590   -4.0700    0.0000 C   0  0
   23.0730   -4.4820    0.0000 C   0  0
   23.0730   -5.3080    0.0000 C   0  0
   23.7880   -5.7200    0.0000 C   0  0
   23.7880   -6.5450    0.0000 C   0  0
   23.0730   -6.9580    0.0000 C   0  0
   22.3590   -6.5450    0.0000 C   0  0
   21.6440   -6.9580    0.0000 C   0  0
   20.9300   -6.5450    0.0000 C   0  0
   20.2150   -6.9580    0.0000 C   0  0
   19.5010   -6.5450    0.0000 C   0  0
   18.7860   -6.9580    0.0000 C   0  0
   18.0720   -6.5450    0.0000 C   0  0
   17.3570   -6.9580    0.0000 C   0  0
   17.3570   -7.7820    0.0000 O   0  0
    9.4980  -10.6700    0.0000 C   0  0
    8.7840  -10.2580    0.0000 C   0  0
    8.0690  -10.6700    0.0000 C   0  0
    7.3550  -10.2580    0.0000 C   0  0
    7.3550   -9.4320    0.0000 C   0  0
    6.6400   -9.0200    0.0000 C   0  0
    6.6400   -8.1950    0.0000 C   0  0
    7.3550   -7.7820    0.0000 C   0  0
    7.3550   -6.9580    0.0000 C   0  0
    8.0690   -6.5450    0.0000 C   0  0
    8.7840   -6.9580    0.0000 C   0  0
    9.4980   -6.5450    0.0000 C   0  0
   10.2130   -6.9580    0.0000 C   0  0
   10.9270   -6.5450    0.0000 C   0  0
   11.6420   -6.9580    0.0000 C   0  0
   12.3560   -6.5450    0.0000 C   0  0
   13.0700   -6.9580    0.0000 C   0  0
   13.7850   -6.5450    0.0000 C   0  0
   13.7850   -5.7200    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:3(9Z,12Z,15Z)/0:0)
LMGL02010064

> <Source_Id>
HMDB07221
LMGL02010064

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13906

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.4240   -1.1100    0.0000 O   0  0
   15.7100   -0.6980    0.0000 C   0  0
   14.9950   -1.1100    0.0000 C   0  0  2  0  0  0
   14.9950   -1.9350    0.0000 C   0  0
   14.2800   -2.3480    0.0000 O   0  0
   14.2800   -0.6980    0.0000 O   0  0
   17.8530    1.3650    0.0000 C   0  0
   17.8530    0.5400    0.0000 C   0  0
   18.5670    0.1270    0.0000 C   0  0
   19.2820    0.5400    0.0000 C   0  0
   19.9960    0.1270    0.0000 C   0  0
   20.7110    0.5400    0.0000 C   0  0
   21.4250    0.1270    0.0000 C   0  0
   22.1400    0.5400    0.0000 C   0  0
   22.8540    0.1270    0.0000 C   0  0
   22.8540   -0.6980    0.0000 C   0  0
   22.1400   -1.1100    0.0000 C   0  0
   21.4250   -0.6980    0.0000 C   0  0
   20.7110   -1.1100    0.0000 C   0  0
   19.9960   -0.6980    0.0000 C   0  0
   19.2820   -1.1100    0.0000 C   0  0
   18.5670   -0.6980    0.0000 C   0  0
   17.8530   -1.1100    0.0000 C   0  0
   17.1380   -0.6980    0.0000 C   0  0
   17.1380    0.1270    0.0000 O   0  0
   12.8520   -3.1730    0.0000 C   0  0
   12.1370   -3.5850    0.0000 C   0  0
   12.1370   -4.4100    0.0000 C   0  0
   11.4230   -4.8230    0.0000 C   0  0
   10.7080   -4.4100    0.0000 C   0  0
    9.9940   -4.8230    0.0000 C   0  0
    9.2790   -4.4100    0.0000 C   0  0
    9.2790   -3.5850    0.0000 C   0  0
    8.5650   -3.1730    0.0000 C   0  0
    8.5650   -2.3480    0.0000 C   0  0
    9.2790   -1.9350    0.0000 C   0  0
    9.2790   -1.1100    0.0000 C   0  0
    9.9940   -0.6980    0.0000 C   0  0
   10.7080   -1.1100    0.0000 C   0  0
   11.4230   -0.6980    0.0000 C   0  0
   12.1370   -1.1100    0.0000 C   0  0
   12.8520   -0.6980    0.0000 C   0  0
   13.5660   -1.1100    0.0000 C   0  0
   13.5660   -1.9350    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07222

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13907

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.7230    2.3080    0.0000 O   0  0
   18.0080    2.7200    0.0000 C   0  0
   17.2940    2.3080    0.0000 C   0  0  2  0  0  0
   17.2940    1.4830    0.0000 C   0  0
   16.5790    1.0700    0.0000 O   0  0
   16.5790    2.7200    0.0000 O   0  0
   20.1520    4.7830    0.0000 C   0  0
   20.1520    3.9580    0.0000 C   0  0
   20.8660    3.5450    0.0000 C   0  0
   21.5810    3.9580    0.0000 C   0  0
   22.2950    3.5450    0.0000 C   0  0
   23.0100    3.9580    0.0000 C   0  0
   23.7240    3.5450    0.0000 C   0  0
   24.4390    3.9580    0.0000 C   0  0
   25.1530    3.5450    0.0000 C   0  0
   25.1530    2.7200    0.0000 C   0  0
   24.4390    2.3080    0.0000 C   0  0
   23.7240    2.7200    0.0000 C   0  0
   23.0100    2.3080    0.0000 C   0  0
   22.2950    2.7200    0.0000 C   0  0
   21.5810    2.3080    0.0000 C   0  0
   20.8660    2.7200    0.0000 C   0  0
   20.1520    2.3080    0.0000 C   0  0
   19.4370    2.7200    0.0000 C   0  0
   19.4370    3.5450    0.0000 O   0  0
    2.2900    2.7200    0.0000 C   0  0
    3.0040    2.3080    0.0000 C   0  0
    3.7190    2.7200    0.0000 C   0  0
    4.4330    2.3080    0.0000 C   0  0
    5.1480    2.7200    0.0000 C   0  0
    5.8620    2.3080    0.0000 C   0  0
    6.5770    2.7200    0.0000 C   0  0
    7.2910    2.3080    0.0000 C   0  0
    8.0060    2.7200    0.0000 C   0  0
    8.7200    2.3080    0.0000 C   0  0
    9.4350    2.7200    0.0000 C   0  0
   10.1490    2.3080    0.0000 C   0  0
   10.8640    2.7200    0.0000 C   0  0
   11.5780    2.3080    0.0000 C   0  0
   12.2930    2.7200    0.0000 C   0  0
   13.0070    2.3080    0.0000 C   0  0
   13.7220    2.7200    0.0000 C   0  0
   14.4360    2.3080    0.0000 C   0  0
   15.1500    2.7200    0.0000 C   0  0
   15.8650    2.3080    0.0000 C   0  0
   15.8650    1.4830    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:0/0:0)
LMGL02010081

> <Source_Id>
HMDB07223
LMGL02010081

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13908

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.8440   -7.0040    0.0000 O   0  0
   16.1300   -7.4170    0.0000 C   0  0
   15.4150   -7.0040    0.0000 C   0  0  2  0  0  0
   15.4150   -6.1790    0.0000 C   0  0
   14.7010   -5.7670    0.0000 O   0  0
   14.7010   -7.4170    0.0000 O   0  0
   21.1310   -2.0540    0.0000 C   0  0
   21.8450   -2.4670    0.0000 C   0  0
   21.8450   -3.2920    0.0000 C   0  0
   22.5600   -3.7040    0.0000 C   0  0
   22.5600   -4.5290    0.0000 C   0  0
   23.2740   -4.9420    0.0000 C   0  0
   23.2740   -5.7670    0.0000 C   0  0
   23.9890   -6.1790    0.0000 C   0  0
   23.9890   -7.0040    0.0000 C   0  0
   23.2740   -7.4170    0.0000 C   0  0
   22.5600   -7.0040    0.0000 C   0  0
   21.8450   -7.4170    0.0000 C   0  0
   21.1310   -7.0040    0.0000 C   0  0
   20.4160   -7.4170    0.0000 C   0  0
   19.7020   -7.0040    0.0000 C   0  0
   18.9880   -7.4170    0.0000 C   0  0
   18.2730   -7.0040    0.0000 C   0  0
   17.5590   -7.4170    0.0000 C   0  0
   17.5590   -8.2420    0.0000 O   0  0
    8.9850  -12.3670    0.0000 C   0  0
    8.2700  -11.9540    0.0000 C   0  0
    8.2700  -11.1290    0.0000 C   0  0
    7.5560  -10.7170    0.0000 C   0  0
    7.5560   -9.8920    0.0000 C   0  0
    6.8420   -9.4790    0.0000 C   0  0
    6.8420   -8.6540    0.0000 C   0  0
    6.1270   -8.2420    0.0000 C   0  0
    6.1270   -7.4170    0.0000 C   0  0
    6.8420   -7.0040    0.0000 C   0  0
    7.5560   -7.4170    0.0000 C   0  0
    8.2700   -7.0040    0.0000 C   0  0
    8.9850   -7.4170    0.0000 C   0  0
    9.6990   -7.0040    0.0000 C   0  0
   10.4140   -7.4170    0.0000 C   0  0
   11.1280   -7.0040    0.0000 C   0  0
   11.8430   -7.4170    0.0000 C   0  0
   12.5570   -7.0040    0.0000 C   0  0
   13.2720   -7.4170    0.0000 C   0  0
   13.9860   -7.0040    0.0000 C   0  0
   13.9860   -6.1790    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:1(11Z)/0:0)
LMGL02010090

> <Source_Id>
HMDB07224
LMGL02010090

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13909

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.0280   -7.0800    0.0000 O   0  0
   16.3140   -7.4930    0.0000 C   0  0
   15.6000   -7.0800    0.0000 C   0  0  2  0  0  0
   15.6000   -6.2550    0.0000 C   0  0
   14.8850   -5.8430    0.0000 O   0  0
   14.8850   -7.4930    0.0000 O   0  0
   21.3150   -2.1300    0.0000 C   0  0
   22.0300   -2.5430    0.0000 C   0  0
   22.0300   -3.3680    0.0000 C   0  0
   22.7440   -3.7800    0.0000 C   0  0
   22.7440   -4.6050    0.0000 C   0  0
   23.4590   -5.0180    0.0000 C   0  0
   23.4590   -5.8430    0.0000 C   0  0
   24.1730   -6.2550    0.0000 C   0  0
   24.1730   -7.0800    0.0000 C   0  0
   23.4590   -7.4930    0.0000 C   0  0
   22.7440   -7.0800    0.0000 C   0  0
   22.0300   -7.4930    0.0000 C   0  0
   21.3150   -7.0800    0.0000 C   0  0
   20.6010   -7.4930    0.0000 C   0  0
   19.8860   -7.0800    0.0000 C   0  0
   19.1720   -7.4930    0.0000 C   0  0
   18.4570   -7.0800    0.0000 C   0  0
   17.7430   -7.4930    0.0000 C   0  0
   17.7430   -8.3180    0.0000 O   0  0
    9.1690   -9.9680    0.0000 C   0  0
    8.4550   -9.5550    0.0000 C   0  0
    7.7400   -9.9680    0.0000 C   0  0
    7.0260   -9.5550    0.0000 C   0  0
    6.3110   -9.9680    0.0000 C   0  0
    5.5970   -9.5550    0.0000 C   0  0
    5.5970   -8.7300    0.0000 C   0  0
    6.3110   -8.3180    0.0000 C   0  0
    6.3110   -7.4930    0.0000 C   0  0
    7.0260   -7.0800    0.0000 C   0  0
    7.7400   -7.4930    0.0000 C   0  0
    8.4550   -7.0800    0.0000 C   0  0
    9.1690   -7.4930    0.0000 C   0  0
    9.8840   -7.0800    0.0000 C   0  0
   10.5980   -7.4930    0.0000 C   0  0
   11.3130   -7.0800    0.0000 C   0  0
   12.0270   -7.4930    0.0000 C   0  0
   12.7420   -7.0800    0.0000 C   0  0
   13.4560   -7.4930    0.0000 C   0  0
   14.1700   -7.0800    0.0000 C   0  0
   14.1700   -6.2550    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:2(11Z,14Z)/0:0)
LMGL02010100

> <Source_Id>
HMDB07225
LMGL02010100

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13910

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   14.7950   -4.8700    0.0000 O   0  0
   14.0810   -5.2820    0.0000 C   0  0
   13.3660   -4.8700    0.0000 C   0  0  2  0  0  0
   13.3660   -4.0450    0.0000 C   0  0
   12.6520   -3.6320    0.0000 O   0  0
   12.6520   -5.2820    0.0000 O   0  0
   19.0820    0.0800    0.0000 C   0  0
   19.7970   -0.3320    0.0000 C   0  0
   19.7970   -1.1570    0.0000 C   0  0
   20.5110   -1.5700    0.0000 C   0  0
   20.5110   -2.3950    0.0000 C   0  0
   21.2260   -2.8070    0.0000 C   0  0
   21.2260   -3.6320    0.0000 C   0  0
   21.9400   -4.0450    0.0000 C   0  0
   21.9400   -4.8700    0.0000 C   0  0
   21.2260   -5.2820    0.0000 C   0  0
   20.5110   -4.8700    0.0000 C   0  0
   19.7970   -5.2820    0.0000 C   0  0
   19.0820   -4.8700    0.0000 C   0  0
   18.3680   -5.2820    0.0000 C   0  0
   17.6530   -4.8700    0.0000 C   0  0
   16.9390   -5.2820    0.0000 C   0  0
   16.2240   -4.8700    0.0000 C   0  0
   15.5100   -5.2820    0.0000 C   0  0
   15.5100   -6.1070    0.0000 O   0  0
   12.6520  -12.7070    0.0000 C   0  0
   11.9370  -12.2950    0.0000 C   0  0
   11.9370  -11.4700    0.0000 C   0  0
   11.2230  -11.0570    0.0000 C   0  0
   11.2230  -10.2320    0.0000 C   0  0
   10.5080   -9.8200    0.0000 C   0  0
   10.5080   -8.9950    0.0000 C   0  0
    9.7940   -8.5820    0.0000 C   0  0
    9.0800   -8.9950    0.0000 C   0  0
    8.3650   -8.5820    0.0000 C   0  0
    8.3650   -7.7570    0.0000 C   0  0
    7.6510   -7.3450    0.0000 C   0  0
    7.6510   -6.5200    0.0000 C   0  0
    8.3650   -6.1070    0.0000 C   0  0
    8.3650   -5.2820    0.0000 C   0  0
    9.0800   -4.8700    0.0000 C   0  0
    9.7940   -5.2820    0.0000 C   0  0
   10.5080   -4.8700    0.0000 C   0  0
   11.2230   -5.2820    0.0000 C   0  0
   11.9370   -4.8700    0.0000 C   0  0
   11.9370   -4.0450    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07226

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
13911

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.8110   -0.8910    0.0000 O   0  0
   16.0960   -0.4780    0.0000 C   0  0
   15.3820   -0.8910    0.0000 C   0  0  2  0  0  0
   15.3820   -1.7160    0.0000 C   0  0
   14.6670   -2.1280    0.0000 O   0  0
   14.6670   -0.4780    0.0000 O   0  0
   18.2400    1.5840    0.0000 C   0  0
   18.2400    0.7590    0.0000 C   0  0
   18.9540    0.3460    0.0000 C   0  0
   19.6680    0.7590    0.0000 C   0  0
   20.3830    0.3460    0.0000 C   0  0
   21.0980    0.7590    0.0000 C   0  0
   21.8120    0.3460    0.0000 C   0  0
   22.5260    0.7590    0.0000 C   0  0
   23.2410    0.3460    0.0000 C   0  0
   23.2410   -0.4780    0.0000 C   0  0
   22.5260   -0.8910    0.0000 C   0  0
   21.8120   -0.4780    0.0000 C   0  0
   21.0980   -0.8910    0.0000 C   0  0
   20.3830   -0.4780    0.0000 C   0  0
   19.6680   -0.8910    0.0000 C   0  0
   18.9540   -0.4780    0.0000 C   0  0
   18.2400   -0.8910    0.0000 C   0  0
   17.5250   -0.4780    0.0000 C   0  0
   17.5250    0.3460    0.0000 O   0  0
   11.0950   -1.7160    0.0000 C   0  0
   10.3800   -2.1280    0.0000 C   0  0
   10.3800   -2.9540    0.0000 C   0  0
    9.6660   -3.3660    0.0000 C   0  0
    9.6660   -4.1910    0.0000 C   0  0
    8.9520   -4.6040    0.0000 C   0  0
    8.2370   -4.1910    0.0000 C   0  0
    8.2370   -3.3660    0.0000 C   0  0
    7.5220   -2.9540    0.0000 C   0  0
    7.5220   -2.1280    0.0000 C   0  0
    8.2370   -1.7160    0.0000 C   0  0
    8.2370   -0.8910    0.0000 C   0  0
    8.9520   -0.4780    0.0000 C   0  0
    9.6660   -0.8910    0.0000 C   0  0
   10.3800   -0.4780    0.0000 C   0  0
   11.0950   -0.8910    0.0000 C   0  0
   11.8090   -0.4780    0.0000 C   0  0
   12.5240   -0.8910    0.0000 C   0  0
   13.2380   -0.4780    0.0000 C   0  0
   13.9530   -0.8910    0.0000 C   0  0
   13.9530   -1.7160    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010110

> <Source_Id>
HMDB07227
LMGL02010110

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13912

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.1900   -5.2500    0.0000 O   0  0
   14.4760   -5.6620    0.0000 C   0  0
   13.7610   -5.2500    0.0000 C   0  0  2  0  0  0
   13.7610   -4.4250    0.0000 C   0  0
   13.0470   -4.0120    0.0000 O   0  0
   13.0470   -5.6620    0.0000 O   0  0
   19.4770   -0.3000    0.0000 C   0  0
   20.1920   -0.7120    0.0000 C   0  0
   20.1920   -1.5370    0.0000 C   0  0
   20.9060   -1.9500    0.0000 C   0  0
   20.9060   -2.7750    0.0000 C   0  0
   21.6200   -3.1870    0.0000 C   0  0
   21.6200   -4.0120    0.0000 C   0  0
   22.3350   -4.4250    0.0000 C   0  0
   22.3350   -5.2500    0.0000 C   0  0
   21.6200   -5.6620    0.0000 C   0  0
   20.9060   -5.2500    0.0000 C   0  0
   20.1920   -5.6620    0.0000 C   0  0
   19.4770   -5.2500    0.0000 C   0  0
   18.7630   -5.6620    0.0000 C   0  0
   18.0480   -5.2500    0.0000 C   0  0
   17.3340   -5.6620    0.0000 C   0  0
   16.6190   -5.2500    0.0000 C   0  0
   15.9050   -5.6620    0.0000 C   0  0
   15.9050   -6.4870    0.0000 O   0  0
    9.4740   -6.9000    0.0000 C   0  0
   10.1890   -6.4870    0.0000 C   0  0
   10.9030   -6.9000    0.0000 C   0  0
   10.9030   -7.7250    0.0000 C   0  0
   11.6180   -8.1370    0.0000 C   0  0
   11.6180   -8.9620    0.0000 C   0  0
   10.9030   -9.3750    0.0000 C   0  0
   10.1890   -8.9620    0.0000 C   0  0
    9.4740   -9.3750    0.0000 C   0  0
    8.7600   -8.9620    0.0000 C   0  0
    8.7600   -8.1370    0.0000 C   0  0
    8.0460   -7.7250    0.0000 C   0  0
    8.0460   -6.9000    0.0000 C   0  0
    8.7600   -6.4870    0.0000 C   0  0
    8.7600   -5.6620    0.0000 C   0  0
    9.4740   -5.2500    0.0000 C   0  0
   10.1890   -5.6620    0.0000 C   0  0
   10.9030   -5.2500    0.0000 C   0  0
   11.6180   -5.6620    0.0000 C   0  0
   12.3320   -5.2500    0.0000 C   0  0
   12.3320   -4.4250    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010121

> <Source_Id>
HMDB07228
LMGL02010121

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13913

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.8110   -0.7610    0.0000 O   0  0
   16.0960   -0.3480    0.0000 C   0  0
   15.3820   -0.7610    0.0000 C   0  0  2  0  0  0
   15.3820   -1.5860    0.0000 C   0  0
   14.6670   -1.9980    0.0000 O   0  0
   14.6670   -0.3480    0.0000 O   0  0
   18.2400    1.7140    0.0000 C   0  0
   18.2400    0.8890    0.0000 C   0  0
   18.9540    0.4770    0.0000 C   0  0
   19.6680    0.8890    0.0000 C   0  0
   20.3830    0.4770    0.0000 C   0  0
   21.0980    0.8890    0.0000 C   0  0
   21.8120    0.4770    0.0000 C   0  0
   22.5260    0.8890    0.0000 C   0  0
   23.2410    0.4770    0.0000 C   0  0
   23.2410   -0.3480    0.0000 C   0  0
   22.5260   -0.7610    0.0000 C   0  0
   21.8120   -0.3480    0.0000 C   0  0
   21.0980   -0.7610    0.0000 C   0  0
   20.3830   -0.3480    0.0000 C   0  0
   19.6680   -0.7610    0.0000 C   0  0
   18.9540   -0.3480    0.0000 C   0  0
   18.2400   -0.7610    0.0000 C   0  0
   17.5250   -0.3480    0.0000 C   0  0
   17.5250    0.4770    0.0000 O   0  0
   11.8090   -2.8230    0.0000 C   0  0
   11.0950   -3.2360    0.0000 C   0  0
   11.0950   -4.0610    0.0000 C   0  0
   10.3800   -4.4730    0.0000 C   0  0
    9.6660   -4.0610    0.0000 C   0  0
    8.9520   -4.4730    0.0000 C   0  0
    8.2370   -4.0610    0.0000 C   0  0
    8.2370   -3.2360    0.0000 C   0  0
    7.5220   -2.8230    0.0000 C   0  0
    7.5220   -1.9980    0.0000 C   0  0
    8.2370   -1.5860    0.0000 C   0  0
    8.2370   -0.7610    0.0000 C   0  0
    8.9520   -0.3480    0.0000 C   0  0
    9.6660   -0.7610    0.0000 C   0  0
   10.3800   -0.3480    0.0000 C   0  0
   11.0950   -0.7610    0.0000 C   0  0
   11.8090   -0.3480    0.0000 C   0  0
   12.5240   -0.7610    0.0000 C   0  0
   13.2380   -0.3480    0.0000 C   0  0
   13.9530   -0.7610    0.0000 C   0  0
   13.9530   -1.5860    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07229

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13914

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.0850   -5.3190    0.0000 O   0  0
   14.3700   -5.7320    0.0000 C   0  0
   13.6560   -5.3190    0.0000 C   0  0  2  0  0  0
   13.6560   -4.4940    0.0000 C   0  0
   12.9420   -4.0820    0.0000 O   0  0
   12.9420   -5.7320    0.0000 O   0  0
   19.3720   -0.3690    0.0000 C   0  0
   20.0860   -0.7820    0.0000 C   0  0
   20.0860   -1.6070    0.0000 C   0  0
   20.8010   -2.0190    0.0000 C   0  0
   20.8010   -2.8440    0.0000 C   0  0
   21.5150   -3.2570    0.0000 C   0  0
   21.5150   -4.0820    0.0000 C   0  0
   22.2300   -4.4940    0.0000 C   0  0
   22.2300   -5.3190    0.0000 C   0  0
   21.5150   -5.7320    0.0000 C   0  0
   20.8010   -5.3190    0.0000 C   0  0
   20.0860   -5.7320    0.0000 C   0  0
   19.3720   -5.3190    0.0000 C   0  0
   18.6570   -5.7320    0.0000 C   0  0
   17.9430   -5.3190    0.0000 C   0  0
   17.2280   -5.7320    0.0000 C   0  0
   16.5140   -5.3190    0.0000 C   0  0
   15.7990   -5.7320    0.0000 C   0  0
   15.7990   -6.5570    0.0000 O   0  0
   10.7980   -6.9690    0.0000 C   0  0
   11.5130   -6.5570    0.0000 C   0  0
   12.2270   -6.9690    0.0000 C   0  0
   12.2270   -7.7940    0.0000 C   0  0
   11.5130   -8.2070    0.0000 C   0  0
   11.5130   -9.0320    0.0000 C   0  0
   10.7980   -9.4440    0.0000 C   0  0
   10.0840   -9.0320    0.0000 C   0  0
    9.3690   -9.4440    0.0000 C   0  0
    8.6550   -9.0320    0.0000 C   0  0
    8.6550   -8.2070    0.0000 C   0  0
    7.9400   -7.7940    0.0000 C   0  0
    7.9400   -6.9690    0.0000 C   0  0
    8.6550   -6.5570    0.0000 C   0  0
    8.6550   -5.7320    0.0000 C   0  0
    9.3690   -5.3190    0.0000 C   0  0
   10.0840   -5.7320    0.0000 C   0  0
   10.7980   -5.3190    0.0000 C   0  0
   11.5130   -5.7320    0.0000 C   0  0
   12.2270   -5.3190    0.0000 C   0  0
   12.2270   -4.4940    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010132

> <Source_Id>
HMDB07230
LMGL02010132

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13915

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   19.0550    2.7080    0.0000 O   0  0
   18.3400    3.1200    0.0000 C   0  0
   17.6260    2.7080    0.0000 C   0  0  2  0  0  0
   17.6260    1.8830    0.0000 C   0  0
   16.9110    1.4700    0.0000 O   0  0
   16.9110    3.1200    0.0000 O   0  0
   20.4840    5.1830    0.0000 C   0  0
   20.4840    4.3580    0.0000 C   0  0
   21.1980    3.9450    0.0000 C   0  0
   21.9120    4.3580    0.0000 C   0  0
   22.6270    3.9450    0.0000 C   0  0
   23.3420    4.3580    0.0000 C   0  0
   24.0560    3.9450    0.0000 C   0  0
   24.7700    4.3580    0.0000 C   0  0
   25.4850    3.9450    0.0000 C   0  0
   25.4850    3.1200    0.0000 C   0  0
   24.7700    2.7080    0.0000 C   0  0
   24.0560    3.1200    0.0000 C   0  0
   23.3420    2.7080    0.0000 C   0  0
   22.6270    3.1200    0.0000 C   0  0
   21.9120    2.7080    0.0000 C   0  0
   21.1980    3.1200    0.0000 C   0  0
   20.4840    2.7080    0.0000 C   0  0
   19.7690    3.1200    0.0000 C   0  0
   19.7690    3.9450    0.0000 O   0  0
    1.1930    3.1200    0.0000 C   0  0
    1.9070    2.7080    0.0000 C   0  0
    2.6220    3.1200    0.0000 C   0  0
    3.3360    2.7080    0.0000 C   0  0
    4.0510    3.1200    0.0000 C   0  0
    4.7650    2.7080    0.0000 C   0  0
    5.4800    3.1200    0.0000 C   0  0
    6.1940    2.7080    0.0000 C   0  0
    6.9090    3.1200    0.0000 C   0  0
    7.6230    2.7080    0.0000 C   0  0
    8.3380    3.1200    0.0000 C   0  0
    9.0520    2.7080    0.0000 C   0  0
    9.7660    3.1200    0.0000 C   0  0
   10.4810    2.7080    0.0000 C   0  0
   11.1960    3.1200    0.0000 C   0  0
   11.9100    2.7080    0.0000 C   0  0
   12.6240    3.1200    0.0000 C   0  0
   13.3390    2.7080    0.0000 C   0  0
   14.0530    3.1200    0.0000 C   0  0
   14.7680    2.7080    0.0000 C   0  0
   15.4820    3.1200    0.0000 C   0  0
   16.1970    2.7080    0.0000 C   0  0
   16.1970    1.8830    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:0/0:0)
LMGL02010156

> <Source_Id>
HMDB07231
LMGL02010156

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13916

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.2140   -7.4200    0.0000 O   0  0
   16.4990   -7.8320    0.0000 C   0  0
   15.7850   -7.4200    0.0000 C   0  0  2  0  0  0
   15.7850   -6.5950    0.0000 C   0  0
   15.0700   -6.1820    0.0000 O   0  0
   15.0700   -7.8320    0.0000 O   0  0
   21.5000   -2.4700    0.0000 C   0  0
   22.2150   -2.8820    0.0000 C   0  0
   22.2150   -3.7070    0.0000 C   0  0
   22.9290   -4.1200    0.0000 C   0  0
   22.9290   -4.9450    0.0000 C   0  0
   23.6440   -5.3570    0.0000 C   0  0
   23.6440   -6.1820    0.0000 C   0  0
   24.3580   -6.5950    0.0000 C   0  0
   24.3580   -7.4200    0.0000 C   0  0
   23.6440   -7.8320    0.0000 C   0  0
   22.9290   -7.4200    0.0000 C   0  0
   22.2150   -7.8320    0.0000 C   0  0
   21.5000   -7.4200    0.0000 C   0  0
   20.7860   -7.8320    0.0000 C   0  0
   20.0710   -7.4200    0.0000 C   0  0
   19.3570   -7.8320    0.0000 C   0  0
   18.6420   -7.4200    0.0000 C   0  0
   17.9280   -7.8320    0.0000 C   0  0
   17.9280   -8.6570    0.0000 O   0  0
    7.9250  -12.7820    0.0000 C   0  0
    7.2110  -12.3700    0.0000 C   0  0
    7.2110  -11.5450    0.0000 C   0  0
    6.4960  -11.1320    0.0000 C   0  0
    6.4960  -10.3070    0.0000 C   0  0
    5.7820   -9.8950    0.0000 C   0  0
    5.7820   -9.0700    0.0000 C   0  0
    5.0680   -8.6570    0.0000 C   0  0
    5.0680   -7.8320    0.0000 C   0  0
    5.7820   -7.4200    0.0000 C   0  0
    6.4960   -7.8320    0.0000 C   0  0
    7.2110   -7.4200    0.0000 C   0  0
    7.9250   -7.8320    0.0000 C   0  0
    8.6400   -7.4200    0.0000 C   0  0
    9.3540   -7.8320    0.0000 C   0  0
   10.0690   -7.4200    0.0000 C   0  0
   10.7830   -7.8320    0.0000 C   0  0
   11.4980   -7.4200    0.0000 C   0  0
   12.2120   -7.8320    0.0000 C   0  0
   12.9270   -7.4200    0.0000 C   0  0
   13.6410   -7.8320    0.0000 C   0  0
   14.3560   -7.4200    0.0000 C   0  0
   14.3560   -6.5950    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:1(13Z)/0:0)
LMGL02010169

> <Source_Id>
HMDB07232
LMGL02010169

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13917

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.3900   -7.4930    0.0000 O   0  0
   16.6760   -7.9050    0.0000 C   0  0
   15.9610   -7.4930    0.0000 C   0  0  2  0  0  0
   15.9610   -6.6680    0.0000 C   0  0
   15.2470   -6.2550    0.0000 O   0  0
   15.2470   -7.9050    0.0000 O   0  0
   21.6770   -2.5430    0.0000 C   0  0
   22.3920   -2.9550    0.0000 C   0  0
   22.3920   -3.7800    0.0000 C   0  0
   23.1060   -4.1930    0.0000 C   0  0
   23.1060   -5.0180    0.0000 C   0  0
   23.8200   -5.4300    0.0000 C   0  0
   23.8200   -6.2550    0.0000 C   0  0
   24.5350   -6.6680    0.0000 C   0  0
   24.5350   -7.4930    0.0000 C   0  0
   23.8200   -7.9050    0.0000 C   0  0
   23.1060   -7.4930    0.0000 C   0  0
   22.3920   -7.9050    0.0000 C   0  0
   21.6770   -7.4930    0.0000 C   0  0
   20.9630   -7.9050    0.0000 C   0  0
   20.2480   -7.4930    0.0000 C   0  0
   19.5340   -7.9050    0.0000 C   0  0
   18.8190   -7.4930    0.0000 C   0  0
   18.1050   -7.9050    0.0000 C   0  0
   18.1050   -8.7300    0.0000 O   0  0
    8.1020  -10.3800    0.0000 C   0  0
    7.3880   -9.9680    0.0000 C   0  0
    6.6730  -10.3800    0.0000 C   0  0
    5.9590   -9.9680    0.0000 C   0  0
    5.2440  -10.3800    0.0000 C   0  0
    4.5300   -9.9680    0.0000 C   0  0
    4.5300   -9.1430    0.0000 C   0  0
    5.2440   -8.7300    0.0000 C   0  0
    5.2440   -7.9050    0.0000 C   0  0
    5.9590   -7.4930    0.0000 C   0  0
    6.6730   -7.9050    0.0000 C   0  0
    7.3880   -7.4930    0.0000 C   0  0
    8.1020   -7.9050    0.0000 C   0  0
    8.8170   -7.4930    0.0000 C   0  0
    9.5310   -7.9050    0.0000 C   0  0
   10.2460   -7.4930    0.0000 C   0  0
   10.9600   -7.9050    0.0000 C   0  0
   11.6740   -7.4930    0.0000 C   0  0
   12.3890   -7.9050    0.0000 C   0  0
   13.1040   -7.4930    0.0000 C   0  0
   13.8180   -7.9050    0.0000 C   0  0
   14.5320   -7.4930    0.0000 C   0  0
   14.5320   -6.6680    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:2(13Z,16Z)/0:0)
LMGL02010193

> <Source_Id>
HMDB07233
LMGL02010193

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13918

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.6040   -5.6500    0.0000 O   0  0
   14.8890   -6.0620    0.0000 C   0  0
   14.1750   -5.6500    0.0000 C   0  0  2  0  0  0
   14.1750   -4.8240    0.0000 C   0  0
   13.4600   -4.4120    0.0000 O   0  0
   13.4600   -6.0620    0.0000 O   0  0
   19.8910   -0.7000    0.0000 C   0  0
   20.6050   -1.1120    0.0000 C   0  0
   20.6050   -1.9370    0.0000 C   0  0
   21.3200   -2.3500    0.0000 C   0  0
   21.3200   -3.1740    0.0000 C   0  0
   22.0340   -3.5870    0.0000 C   0  0
   22.0340   -4.4120    0.0000 C   0  0
   22.7480   -4.8240    0.0000 C   0  0
   22.7480   -5.6500    0.0000 C   0  0
   22.0340   -6.0620    0.0000 C   0  0
   21.3200   -5.6500    0.0000 C   0  0
   20.6050   -6.0620    0.0000 C   0  0
   19.8910   -5.6500    0.0000 C   0  0
   19.1760   -6.0620    0.0000 C   0  0
   18.4620   -5.6500    0.0000 C   0  0
   17.7470   -6.0620    0.0000 C   0  0
   17.0330   -5.6500    0.0000 C   0  0
   16.3180   -6.0620    0.0000 C   0  0
   16.3180   -6.8870    0.0000 O   0  0
    8.4590   -7.3000    0.0000 C   0  0
    9.1740   -6.8870    0.0000 C   0  0
    9.8880   -7.3000    0.0000 C   0  0
    9.8880   -8.1240    0.0000 C   0  0
   10.6020   -8.5370    0.0000 C   0  0
   10.6020   -9.3620    0.0000 C   0  0
    9.8880   -9.7740    0.0000 C   0  0
    9.1740   -9.3620    0.0000 C   0  0
    8.4590   -9.7740    0.0000 C   0  0
    7.7440   -9.3620    0.0000 C   0  0
    7.7440   -8.5370    0.0000 C   0  0
    7.0300   -8.1240    0.0000 C   0  0
    7.0300   -7.3000    0.0000 C   0  0
    7.7440   -6.8870    0.0000 C   0  0
    7.7440   -6.0620    0.0000 C   0  0
    8.4590   -5.6500    0.0000 C   0  0
    9.1740   -6.0620    0.0000 C   0  0
    9.8880   -5.6500    0.0000 C   0  0
   10.6020   -6.0620    0.0000 C   0  0
   11.3170   -5.6500    0.0000 C   0  0
   12.0310   -6.0620    0.0000 C   0  0
   12.7460   -5.6500    0.0000 C   0  0
   12.7460   -4.8240    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010204

> <Source_Id>
HMDB07234
LMGL02010204

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13919

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.2360   -1.1540    0.0000 O   0  0
   14.5210   -0.7420    0.0000 C   0  0
   13.8070   -1.1540    0.0000 C   0  0  2  0  0  0
   13.8070   -1.9790    0.0000 C   0  0
   13.0920   -2.3920    0.0000 O   0  0
   13.0920   -0.7420    0.0000 O   0  0
   16.6640    1.3210    0.0000 C   0  0
   16.6640    0.4960    0.0000 C   0  0
   17.3790    0.0840    0.0000 C   0  0
   18.0930    0.4960    0.0000 C   0  0
   18.8080    0.0840    0.0000 C   0  0
   19.5220    0.4960    0.0000 C   0  0
   20.2370    0.0840    0.0000 C   0  0
   20.9510    0.4960    0.0000 C   0  0
   21.6660    0.0840    0.0000 C   0  0
   21.6660   -0.7420    0.0000 C   0  0
   20.9510   -1.1540    0.0000 C   0  0
   20.2370   -0.7420    0.0000 C   0  0
   19.5220   -1.1540    0.0000 C   0  0
   18.8080   -0.7420    0.0000 C   0  0
   18.0930   -1.1540    0.0000 C   0  0
   17.3790   -0.7420    0.0000 C   0  0
   16.6640   -1.1540    0.0000 C   0  0
   15.9500   -0.7420    0.0000 C   0  0
   15.9500    0.0840    0.0000 O   0  0
   15.2360   -6.9290    0.0000 C   0  0
   15.2360   -6.1040    0.0000 C   0  0
   14.5210   -5.6920    0.0000 C   0  0
   14.5210   -4.8660    0.0000 C   0  0
   13.8070   -4.4540    0.0000 C   0  0
   13.8070   -3.6290    0.0000 C   0  0
   13.0920   -3.2160    0.0000 C   0  0
   12.3780   -3.6290    0.0000 C   0  0
   12.3780   -4.4540    0.0000 C   0  0
   11.6630   -4.8660    0.0000 C   0  0
   10.9490   -4.4540    0.0000 C   0  0
   10.2340   -4.8660    0.0000 C   0  0
    9.5200   -4.4540    0.0000 C   0  0
    9.5200   -3.6290    0.0000 C   0  0
    8.8050   -3.2160    0.0000 C   0  0
    8.8050   -2.3920    0.0000 C   0  0
    9.5200   -1.9790    0.0000 C   0  0
    9.5200   -1.1540    0.0000 C   0  0
   10.2340   -0.7420    0.0000 C   0  0
   10.9490   -1.1540    0.0000 C   0  0
   11.6630   -0.7420    0.0000 C   0  0
   12.3780   -1.1540    0.0000 C   0  0
   12.3780   -1.9790    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07235

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13920

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.5030   -5.7160    0.0000 O   0  0
   14.7880   -6.1290    0.0000 C   0  0
   14.0740   -5.7160    0.0000 C   0  0  2  0  0  0
   14.0740   -4.8910    0.0000 C   0  0
   13.3590   -4.4790    0.0000 O   0  0
   13.3590   -6.1290    0.0000 O   0  0
   19.7900   -0.7660    0.0000 C   0  0
   20.5040   -1.1790    0.0000 C   0  0
   20.5040   -2.0040    0.0000 C   0  0
   21.2180   -2.4160    0.0000 C   0  0
   21.2180   -3.2410    0.0000 C   0  0
   21.9330   -3.6540    0.0000 C   0  0
   21.9330   -4.4790    0.0000 C   0  0
   22.6470   -4.8910    0.0000 C   0  0
   22.6470   -5.7160    0.0000 C   0  0
   21.9330   -6.1290    0.0000 C   0  0
   21.2180   -5.7160    0.0000 C   0  0
   20.5040   -6.1290    0.0000 C   0  0
   19.7900   -5.7160    0.0000 C   0  0
   19.0750   -6.1290    0.0000 C   0  0
   18.3610   -5.7160    0.0000 C   0  0
   17.6460   -6.1290    0.0000 C   0  0
   16.9320   -5.7160    0.0000 C   0  0
   16.2170   -6.1290    0.0000 C   0  0
   16.2170   -6.9540    0.0000 O   0  0
    9.7870   -7.3660    0.0000 C   0  0
   10.5010   -6.9540    0.0000 C   0  0
   11.2160   -7.3660    0.0000 C   0  0
   11.2160   -8.1910    0.0000 C   0  0
   10.5010   -8.6040    0.0000 C   0  0
   10.5010   -9.4290    0.0000 C   0  0
    9.7870   -9.8410    0.0000 C   0  0
    9.0720   -9.4290    0.0000 C   0  0
    8.3580   -9.8410    0.0000 C   0  0
    7.6440   -9.4290    0.0000 C   0  0
    7.6440   -8.6040    0.0000 C   0  0
    6.9290   -8.1910    0.0000 C   0  0
    6.9290   -7.3660    0.0000 C   0  0
    7.6440   -6.9540    0.0000 C   0  0
    7.6440   -6.1290    0.0000 C   0  0
    8.3580   -5.7160    0.0000 C   0  0
    9.0720   -6.1290    0.0000 C   0  0
    9.7870   -5.7160    0.0000 C   0  0
   10.5010   -6.1290    0.0000 C   0  0
   11.2160   -5.7160    0.0000 C   0  0
   11.9300   -6.1290    0.0000 C   0  0
   12.6450   -5.7160    0.0000 C   0  0
   12.6450   -4.8910    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010215

> <Source_Id>
HMDB07236
LMGL02010215

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13921

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.3360   -1.2040    0.0000 O   0  0
   14.6220   -0.7910    0.0000 C   0  0
   13.9080   -1.2040    0.0000 C   0  0  2  0  0  0
   13.9080   -2.0290    0.0000 C   0  0
   13.1930   -2.4410    0.0000 O   0  0
   13.1930   -0.7910    0.0000 O   0  0
   16.7660    1.2710    0.0000 C   0  0
   16.7660    0.4460    0.0000 C   0  0
   17.4800    0.0340    0.0000 C   0  0
   18.1940    0.4460    0.0000 C   0  0
   18.9090    0.0340    0.0000 C   0  0
   19.6230    0.4460    0.0000 C   0  0
   20.3380    0.0340    0.0000 C   0  0
   21.0520    0.4460    0.0000 C   0  0
   21.7670    0.0340    0.0000 C   0  0
   21.7670   -0.7910    0.0000 C   0  0
   21.0520   -1.2040    0.0000 C   0  0
   20.3380   -0.7910    0.0000 C   0  0
   19.6230   -1.2040    0.0000 C   0  0
   18.9090   -0.7910    0.0000 C   0  0
   18.1940   -1.2040    0.0000 C   0  0
   17.4800   -0.7910    0.0000 C   0  0
   16.7660   -1.2040    0.0000 C   0  0
   16.0510   -0.7910    0.0000 C   0  0
   16.0510    0.0340    0.0000 O   0  0
   13.9080   -6.9790    0.0000 C   0  0
   13.9080   -6.1540    0.0000 C   0  0
   13.1930   -5.7410    0.0000 C   0  0
   13.1930   -4.9160    0.0000 C   0  0
   13.9080   -4.5040    0.0000 C   0  0
   13.9080   -3.6790    0.0000 C   0  0
   13.1930   -3.2660    0.0000 C   0  0
   12.4790   -3.6790    0.0000 C   0  0
   12.4790   -4.5040    0.0000 C   0  0
   11.7640   -4.9160    0.0000 C   0  0
   11.0500   -4.5040    0.0000 C   0  0
   10.3350   -4.9160    0.0000 C   0  0
    9.6210   -4.5040    0.0000 C   0  0
    9.6210   -3.6790    0.0000 C   0  0
    8.9060   -3.2660    0.0000 C   0  0
    8.9060   -2.4410    0.0000 C   0  0
    9.6210   -2.0290    0.0000 C   0  0
    9.6210   -1.2040    0.0000 C   0  0
   10.3350   -0.7910    0.0000 C   0  0
   11.0500   -1.2040    0.0000 C   0  0
   11.7640   -0.7910    0.0000 C   0  0
   12.4790   -1.2040    0.0000 C   0  0
   12.4790   -2.0290    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010225

> <Source_Id>
HMDB07237
LMGL02010225

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13922

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   19.3680    3.1040    0.0000 O   0  0
   18.6540    3.5170    0.0000 C   0  0
   17.9390    3.1040    0.0000 C   0  0  2  0  0  0
   17.9390    2.2790    0.0000 C   0  0
   17.2240    1.8670    0.0000 O   0  0
   17.2240    3.5170    0.0000 O   0  0
   20.7970    5.5790    0.0000 C   0  0
   20.7970    4.7540    0.0000 C   0  0
   21.5110    4.3420    0.0000 C   0  0
   22.2260    4.7540    0.0000 C   0  0
   22.9400    4.3420    0.0000 C   0  0
   23.6550    4.7540    0.0000 C   0  0
   24.3690    4.3420    0.0000 C   0  0
   25.0840    4.7540    0.0000 C   0  0
   25.7980    4.3420    0.0000 C   0  0
   25.7980    3.5170    0.0000 C   0  0
   25.0840    3.1040    0.0000 C   0  0
   24.3690    3.5170    0.0000 C   0  0
   23.6550    3.1040    0.0000 C   0  0
   22.9400    3.5170    0.0000 C   0  0
   22.2260    3.1040    0.0000 C   0  0
   21.5110    3.5170    0.0000 C   0  0
   20.7970    3.1040    0.0000 C   0  0
   20.0820    3.5170    0.0000 C   0  0
   20.0820    4.3420    0.0000 O   0  0
    0.0770    3.5170    0.0000 C   0  0
    0.7920    3.1040    0.0000 C   0  0
    1.5060    3.5170    0.0000 C   0  0
    2.2210    3.1040    0.0000 C   0  0
    2.9350    3.5170    0.0000 C   0  0
    3.6500    3.1040    0.0000 C   0  0
    4.3640    3.5170    0.0000 C   0  0
    5.0780    3.1040    0.0000 C   0  0
    5.7930    3.5170    0.0000 C   0  0
    6.5080    3.1040    0.0000 C   0  0
    7.2220    3.5170    0.0000 C   0  0
    7.9360    3.1040    0.0000 C   0  0
    8.6510    3.5170    0.0000 C   0  0
    9.3650    3.1040    0.0000 C   0  0
   10.0800    3.5170    0.0000 C   0  0
   10.7940    3.1040    0.0000 C   0  0
   11.5090    3.5170    0.0000 C   0  0
   12.2230    3.1040    0.0000 C   0  0
   12.9380    3.5170    0.0000 C   0  0
   13.6520    3.1040    0.0000 C   0  0
   14.3670    3.5170    0.0000 C   0  0
   15.0810    3.1040    0.0000 C   0  0
   15.7960    3.5170    0.0000 C   0  0
   16.5100    3.1040    0.0000 C   0  0
   16.5100    2.2790    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/24:0/0:0)

> <Source_Id>
HMDB07238

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13923

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.5620   -7.8310    0.0000 O   0  0
   16.8470   -8.2440    0.0000 C   0  0
   16.1320   -7.8310    0.0000 C   0  0  2  0  0  0
   16.1320   -7.0060    0.0000 C   0  0
   15.4180   -6.5940    0.0000 O   0  0
   15.4180   -8.2440    0.0000 O   0  0
   21.8480   -2.8810    0.0000 C   0  0
   22.5630   -3.2940    0.0000 C   0  0
   22.5630   -4.1180    0.0000 C   0  0
   23.2770   -4.5310    0.0000 C   0  0
   23.2770   -5.3560    0.0000 C   0  0
   23.9920   -5.7680    0.0000 C   0  0
   23.9920   -6.5940    0.0000 C   0  0
   24.7060   -7.0060    0.0000 C   0  0
   24.7060   -7.8310    0.0000 C   0  0
   23.9920   -8.2440    0.0000 C   0  0
   23.2770   -7.8310    0.0000 C   0  0
   22.5630   -8.2440    0.0000 C   0  0
   21.8480   -7.8310    0.0000 C   0  0
   21.1340   -8.2440    0.0000 C   0  0
   20.4190   -7.8310    0.0000 C   0  0
   19.7050   -8.2440    0.0000 C   0  0
   18.9900   -7.8310    0.0000 C   0  0
   18.2760   -8.2440    0.0000 C   0  0
   18.2760   -9.0680    0.0000 O   0  0
    6.8440  -13.1940    0.0000 C   0  0
    6.1300  -12.7810    0.0000 C   0  0
    6.1300  -11.9560    0.0000 C   0  0
    5.4160  -11.5440    0.0000 C   0  0
    5.4160  -10.7180    0.0000 C   0  0
    4.7010  -10.3060    0.0000 C   0  0
    4.7010   -9.4810    0.0000 C   0  0
    3.9860   -9.0680    0.0000 C   0  0
    3.9860   -8.2440    0.0000 C   0  0
    4.7010   -7.8310    0.0000 C   0  0
    5.4160   -8.2440    0.0000 C   0  0
    6.1300   -7.8310    0.0000 C   0  0
    6.8440   -8.2440    0.0000 C   0  0
    7.5590   -7.8310    0.0000 C   0  0
    8.2730   -8.2440    0.0000 C   0  0
    8.9880   -7.8310    0.0000 C   0  0
    9.7020   -8.2440    0.0000 C   0  0
   10.4170   -7.8310    0.0000 C   0  0
   11.1310   -8.2440    0.0000 C   0  0
   11.8460   -7.8310    0.0000 C   0  0
   12.5600   -8.2440    0.0000 C   0  0
   13.2750   -7.8310    0.0000 C   0  0
   13.9890   -8.2440    0.0000 C   0  0
   14.7040   -7.8310    0.0000 C   0  0
   14.7040   -7.0060    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:1(9Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07239

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:1(9Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
13924

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   27.9010   -7.6580    0.0000 C   0  0
   27.9010   -8.4820    0.0000 C   0  0  1  0  0  0
   27.1870   -8.8950    0.0000 C   0  0
   28.6160   -7.2450    0.0000 O   0  0
   26.4720   -8.4820    0.0000 O   0  0
   28.6160   -8.8950    0.0000 O   0  0
   23.6140  -13.4320    0.0000 C   0  0
   23.6140  -12.6080    0.0000 C   0  0
   22.9000  -12.1950    0.0000 C   0  0
   22.9000  -11.3700    0.0000 C   0  0
   22.1860  -10.9580    0.0000 C   0  0
   21.4710  -11.3700    0.0000 C   0  0
   20.7560  -10.9580    0.0000 C   0  0
   20.7560  -10.1320    0.0000 C   0  0
   20.0420   -9.7200    0.0000 C   0  0
   20.0420   -8.8950    0.0000 C   0  0
   20.7560   -8.4820    0.0000 C   0  0
   21.4710   -8.8950    0.0000 C   0  0
   22.1860   -8.4820    0.0000 C   0  0
   22.9000   -8.8950    0.0000 C   0  0
   23.6140   -8.4820    0.0000 C   0  0
   24.3290   -8.8950    0.0000 C   0  0
   25.0430   -8.4820    0.0000 C   0  0
   25.7580   -8.8950    0.0000 C   0  0
   25.7580   -9.7200    0.0000 O   0  0
   38.6180   -8.8950    0.0000 C   0  0
   37.9040   -8.4820    0.0000 C   0  0
   37.1890   -8.8950    0.0000 C   0  0
   36.4750   -8.4820    0.0000 C   0  0
   35.7600   -8.8950    0.0000 C   0  0
   35.0460   -8.4820    0.0000 C   0  0
   34.3320   -8.8950    0.0000 C   0  0
   33.6170   -8.4820    0.0000 C   0  0
   32.9030   -8.8950    0.0000 C   0  0
   32.1880   -8.4820    0.0000 C   0  0
   31.4740   -8.8950    0.0000 C   0  0
   30.7590   -8.4820    0.0000 C   0  0
   30.0450   -8.8950    0.0000 C   0  0
   29.3300   -8.4820    0.0000 C   0  0
   29.3300   -7.6580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/14:0/0:0)

> <Source_Id>
HMDB07240

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13925

> <Molecular_Formula>
C35H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.475375

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   26.5930   -3.4040    0.0000 C   0  0
   26.5930   -2.5790    0.0000 C   0  0  1  0  0  0
   25.8790   -2.1670    0.0000 C   0  0
   27.3080   -3.8170    0.0000 O   0  0
   25.1640   -2.5790    0.0000 O   0  0
   27.3080   -2.1670    0.0000 O   0  0
   20.8770   -5.0540    0.0000 C   0  0
   20.1630   -4.6420    0.0000 C   0  0
   19.4480   -5.0540    0.0000 C   0  0
   18.7340   -4.6420    0.0000 C   0  0
   18.0200   -5.0540    0.0000 C   0  0
   17.3050   -4.6420    0.0000 C   0  0
   17.3050   -3.8170    0.0000 C   0  0
   18.0200   -3.4040    0.0000 C   0  0
   18.0200   -2.5790    0.0000 C   0  0
   18.7340   -2.1670    0.0000 C   0  0
   19.4480   -2.5790    0.0000 C   0  0
   20.1630   -2.1670    0.0000 C   0  0
   20.8770   -2.5790    0.0000 C   0  0
   21.5920   -2.1670    0.0000 C   0  0
   22.3060   -2.5790    0.0000 C   0  0
   23.0210   -2.1670    0.0000 C   0  0
   23.7350   -2.5790    0.0000 C   0  0
   24.4500   -2.1670    0.0000 C   0  0
   24.4500   -1.3420    0.0000 O   0  0
   33.0230    0.3080    0.0000 C   0  0
   33.7380   -0.1040    0.0000 C   0  0
   33.7380   -0.9290    0.0000 C   0  0
   34.4520   -1.3420    0.0000 C   0  0
   34.4520   -2.1670    0.0000 C   0  0
   33.7380   -2.5790    0.0000 C   0  0
   33.0230   -2.1670    0.0000 C   0  0
   32.3090   -2.5790    0.0000 C   0  0
   31.5940   -2.1670    0.0000 C   0  0
   30.8800   -2.5790    0.0000 C   0  0
   30.1660   -2.1670    0.0000 C   0  0
   29.4510   -2.5790    0.0000 C   0  0
   28.7370   -2.1670    0.0000 C   0  0
   28.0220   -2.5790    0.0000 C   0  0
   28.0220   -3.4040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07241

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13926

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   27.0130   -3.3000    0.0000 C   0  0
   27.0130   -2.4750    0.0000 C   0  0  1  0  0  0
   26.2990   -2.0620    0.0000 C   0  0
   27.7280   -3.7120    0.0000 O   0  0
   25.5840   -2.4750    0.0000 O   0  0
   27.7280   -2.0620    0.0000 O   0  0
   21.2980   -4.9500    0.0000 C   0  0
   20.5830   -4.5370    0.0000 C   0  0
   19.8690   -4.9500    0.0000 C   0  0
   19.1540   -4.5370    0.0000 C   0  0
   18.4400   -4.9500    0.0000 C   0  0
   17.7250   -4.5370    0.0000 C   0  0
   17.7250   -3.7120    0.0000 C   0  0
   18.4400   -3.3000    0.0000 C   0  0
   18.4400   -2.4750    0.0000 C   0  0
   19.1540   -2.0620    0.0000 C   0  0
   19.8690   -2.4750    0.0000 C   0  0
   20.5830   -2.0620    0.0000 C   0  0
   21.2980   -2.4750    0.0000 C   0  0
   22.0120   -2.0620    0.0000 C   0  0
   22.7260   -2.4750    0.0000 C   0  0
   23.4410   -2.0620    0.0000 C   0  0
   24.1550   -2.4750    0.0000 C   0  0
   24.8700   -2.0620    0.0000 C   0  0
   24.8700   -1.2370    0.0000 O   0  0
   38.4450   -2.4750    0.0000 C   0  0
   37.7300   -2.0620    0.0000 C   0  0
   37.0160   -2.4750    0.0000 C   0  0
   36.3010   -2.0620    0.0000 C   0  0
   35.5870   -2.4750    0.0000 C   0  0
   34.8720   -2.0620    0.0000 C   0  0
   34.1580   -2.4750    0.0000 C   0  0
   33.4440   -2.0620    0.0000 C   0  0
   32.7290   -2.4750    0.0000 C   0  0
   32.0150   -2.0620    0.0000 C   0  0
   31.3000   -2.4750    0.0000 C   0  0
   30.5860   -2.0620    0.0000 C   0  0
   29.8710   -2.4750    0.0000 C   0  0
   29.1570   -2.0620    0.0000 C   0  0
   28.4420   -2.4750    0.0000 C   0  0
   28.4420   -3.3000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/15:0/0:0)

> <Source_Id>
HMDB07242

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13927

> <Molecular_Formula>
C36H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   28.1270   -7.9500    0.0000 C   0  0
   28.1270   -8.7750    0.0000 C   0  0  1  0  0  0
   27.4120   -9.1880    0.0000 C   0  0
   28.8410   -7.5380    0.0000 O   0  0
   26.6980   -8.7750    0.0000 O   0  0
   28.8410   -9.1880    0.0000 O   0  0
   23.8400  -13.7250    0.0000 C   0  0
   23.8400  -12.9000    0.0000 C   0  0
   23.1260  -12.4880    0.0000 C   0  0
   23.1260  -11.6630    0.0000 C   0  0
   22.4110  -11.2500    0.0000 C   0  0
   21.6970  -11.6630    0.0000 C   0  0
   20.9820  -11.2500    0.0000 C   0  0
   20.9820  -10.4250    0.0000 C   0  0
   20.2680  -10.0130    0.0000 C   0  0
   20.2680   -9.1880    0.0000 C   0  0
   20.9820   -8.7750    0.0000 C   0  0
   21.6970   -9.1880    0.0000 C   0  0
   22.4110   -8.7750    0.0000 C   0  0
   23.1260   -9.1880    0.0000 C   0  0
   23.8400   -8.7750    0.0000 C   0  0
   24.5540   -9.1880    0.0000 C   0  0
   25.2690   -8.7750    0.0000 C   0  0
   25.9840   -9.1880    0.0000 C   0  0
   25.9840  -10.0130    0.0000 O   0  0
   40.2730   -9.1880    0.0000 C   0  0
   39.5580   -8.7750    0.0000 C   0  0
   38.8440   -9.1880    0.0000 C   0  0
   38.1300   -8.7750    0.0000 C   0  0
   37.4150   -9.1880    0.0000 C   0  0
   36.7000   -8.7750    0.0000 C   0  0
   35.9860   -9.1880    0.0000 C   0  0
   35.2720   -8.7750    0.0000 C   0  0
   34.5570   -9.1880    0.0000 C   0  0
   33.8430   -8.7750    0.0000 C   0  0
   33.1280   -9.1880    0.0000 C   0  0
   32.4140   -8.7750    0.0000 C   0  0
   31.6990   -9.1880    0.0000 C   0  0
   30.9850   -8.7750    0.0000 C   0  0
   30.2700   -9.1880    0.0000 C   0  0
   29.5560   -8.7750    0.0000 C   0  0
   29.5560   -7.9500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/16:0/0:0)

> <Source_Id>
HMDB07243

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13928

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   26.5110   -3.1100    0.0000 C   0  0
   26.5110   -2.2850    0.0000 C   0  0  1  0  0  0
   25.7960   -1.8730    0.0000 C   0  0
   27.2250   -3.5230    0.0000 O   0  0
   25.0820   -2.2850    0.0000 O   0  0
   27.2250   -1.8730    0.0000 O   0  0
   20.7950   -4.7600    0.0000 C   0  0
   20.0800   -4.3480    0.0000 C   0  0
   19.3660   -4.7600    0.0000 C   0  0
   18.6520   -4.3480    0.0000 C   0  0
   17.9370   -4.7600    0.0000 C   0  0
   17.2230   -4.3480    0.0000 C   0  0
   17.2230   -3.5230    0.0000 C   0  0
   17.9370   -3.1100    0.0000 C   0  0
   17.9370   -2.2850    0.0000 C   0  0
   18.6520   -1.8730    0.0000 C   0  0
   19.3660   -2.2850    0.0000 C   0  0
   20.0800   -1.8730    0.0000 C   0  0
   20.7950   -2.2850    0.0000 C   0  0
   21.5090   -1.8730    0.0000 C   0  0
   22.2240   -2.2850    0.0000 C   0  0
   22.9380   -1.8730    0.0000 C   0  0
   23.6530   -2.2850    0.0000 C   0  0
   24.3670   -1.8730    0.0000 C   0  0
   24.3670   -1.0480    0.0000 O   0  0
   32.2260    1.8400    0.0000 C   0  0
   32.9410    1.4270    0.0000 C   0  0
   32.9410    0.6020    0.0000 C   0  0
   33.6550    0.1900    0.0000 C   0  0
   33.6550   -0.6350    0.0000 C   0  0
   34.3700   -1.0480    0.0000 C   0  0
   34.3700   -1.8730    0.0000 C   0  0
   33.6550   -2.2850    0.0000 C   0  0
   32.9410   -1.8730    0.0000 C   0  0
   32.2260   -2.2850    0.0000 C   0  0
   31.5120   -1.8730    0.0000 C   0  0
   30.7980   -2.2850    0.0000 C   0  0
   30.0830   -1.8730    0.0000 C   0  0
   29.3690   -2.2850    0.0000 C   0  0
   28.6540   -1.8730    0.0000 C   0  0
   27.9400   -2.2850    0.0000 C   0  0
   27.9400   -3.1100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07244

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13929

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   28.3240   -8.2490    0.0000 C   0  0
   28.3240   -9.0740    0.0000 C   0  0  1  0  0  0
   27.6100   -9.4860    0.0000 C   0  0
   29.0380   -7.8360    0.0000 O   0  0
   26.8950   -9.0740    0.0000 O   0  0
   29.0380   -9.4860    0.0000 O   0  0
   24.0370  -14.0240    0.0000 C   0  0
   24.0370  -13.1990    0.0000 C   0  0
   23.3230  -12.7860    0.0000 C   0  0
   23.3230  -11.9610    0.0000 C   0  0
   22.6080  -11.5490    0.0000 C   0  0
   21.8940  -11.9610    0.0000 C   0  0
   21.1790  -11.5490    0.0000 C   0  0
   21.1790  -10.7240    0.0000 C   0  0
   20.4650  -10.3110    0.0000 C   0  0
   20.4650   -9.4860    0.0000 C   0  0
   21.1790   -9.0740    0.0000 C   0  0
   21.8940   -9.4860    0.0000 C   0  0
   22.6080   -9.0740    0.0000 C   0  0
   23.3230   -9.4860    0.0000 C   0  0
   24.0370   -9.0740    0.0000 C   0  0
   24.7520   -9.4860    0.0000 C   0  0
   25.4660   -9.0740    0.0000 C   0  0
   26.1800   -9.4860    0.0000 C   0  0
   26.1800  -10.3110    0.0000 O   0  0
   41.8990   -9.4860    0.0000 C   0  0
   41.1840   -9.0740    0.0000 C   0  0
   40.4700   -9.4860    0.0000 C   0  0
   39.7560   -9.0740    0.0000 C   0  0
   39.0410   -9.4860    0.0000 C   0  0
   38.3260   -9.0740    0.0000 C   0  0
   37.6120   -9.4860    0.0000 C   0  0
   36.8980   -9.0740    0.0000 C   0  0
   36.1830   -9.4860    0.0000 C   0  0
   35.4690   -9.0740    0.0000 C   0  0
   34.7540   -9.4860    0.0000 C   0  0
   34.0400   -9.0740    0.0000 C   0  0
   33.3250   -9.4860    0.0000 C   0  0
   32.6110   -9.0740    0.0000 C   0  0
   31.8960   -9.4860    0.0000 C   0  0
   31.1820   -9.0740    0.0000 C   0  0
   30.4670   -9.4860    0.0000 C   0  0
   29.7530   -9.0740    0.0000 C   0  0
   29.7530   -8.2490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:0/0:0)

> <Source_Id>
HMDB07245

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13930

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.7300   -2.8260    0.0000 C   0  0
   26.7300   -2.0020    0.0000 C   0  0  1  0  0  0
   26.0150   -1.5890    0.0000 C   0  0
   27.4440   -3.2390    0.0000 O   0  0
   25.3000   -2.0020    0.0000 O   0  0
   27.4440   -1.5890    0.0000 O   0  0
   21.0140   -4.4760    0.0000 C   0  0
   20.2990   -4.0640    0.0000 C   0  0
   19.5850   -4.4760    0.0000 C   0  0
   18.8700   -4.0640    0.0000 C   0  0
   18.1560   -4.4760    0.0000 C   0  0
   17.4410   -4.0640    0.0000 C   0  0
   17.4410   -3.2390    0.0000 C   0  0
   18.1560   -2.8260    0.0000 C   0  0
   18.1560   -2.0020    0.0000 C   0  0
   18.8700   -1.5890    0.0000 C   0  0
   19.5850   -2.0020    0.0000 C   0  0
   20.2990   -1.5890    0.0000 C   0  0
   21.0140   -2.0020    0.0000 C   0  0
   21.7280   -1.5890    0.0000 C   0  0
   22.4430   -2.0020    0.0000 C   0  0
   23.1570   -1.5890    0.0000 C   0  0
   23.8720   -2.0020    0.0000 C   0  0
   24.5860   -1.5890    0.0000 C   0  0
   24.5860   -0.7640    0.0000 O   0  0
   33.8740    2.1240    0.0000 C   0  0
   34.5890    1.7110    0.0000 C   0  0
   34.5890    0.8860    0.0000 C   0  0
   35.3030    0.4740    0.0000 C   0  0
   35.3030   -0.3520    0.0000 C   0  0
   36.0180   -0.7640    0.0000 C   0  0
   36.0180   -1.5890    0.0000 C   0  0
   35.3030   -2.0020    0.0000 C   0  0
   34.5890   -1.5890    0.0000 C   0  0
   33.8740   -2.0020    0.0000 C   0  0
   33.1600   -1.5890    0.0000 C   0  0
   32.4450   -2.0020    0.0000 C   0  0
   31.7310   -1.5890    0.0000 C   0  0
   31.0160   -2.0020    0.0000 C   0  0
   30.3020   -1.5890    0.0000 C   0  0
   29.5870   -2.0020    0.0000 C   0  0
   28.8730   -1.5890    0.0000 C   0  0
   28.1580   -2.0020    0.0000 C   0  0
   28.1580   -2.8260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07246

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13931

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.3170   -2.8110    0.0000 C   0  0
   26.3170   -1.9860    0.0000 C   0  0  1  0  0  0
   25.6020   -1.5730    0.0000 C   0  0
   27.0310   -3.2230    0.0000 O   0  0
   24.8880   -1.9860    0.0000 O   0  0
   27.0310   -1.5730    0.0000 O   0  0
   20.6010   -4.4610    0.0000 C   0  0
   19.8870   -4.0480    0.0000 C   0  0
   19.1720   -4.4610    0.0000 C   0  0
   18.4580   -4.0480    0.0000 C   0  0
   17.7430   -4.4610    0.0000 C   0  0
   17.0290   -4.0480    0.0000 C   0  0
   17.0290   -3.2230    0.0000 C   0  0
   17.7430   -2.8110    0.0000 C   0  0
   17.7430   -1.9860    0.0000 C   0  0
   18.4580   -1.5730    0.0000 C   0  0
   19.1720   -1.9860    0.0000 C   0  0
   19.8870   -1.5730    0.0000 C   0  0
   20.6010   -1.9860    0.0000 C   0  0
   21.3160   -1.5730    0.0000 C   0  0
   22.0300   -1.9860    0.0000 C   0  0
   22.7450   -1.5730    0.0000 C   0  0
   23.4590   -1.9860    0.0000 C   0  0
   24.1740   -1.5730    0.0000 C   0  0
   24.1740   -0.7480    0.0000 O   0  0
   31.3180    3.3770    0.0000 C   0  0
   32.0330    2.9640    0.0000 C   0  0
   32.0330    2.1390    0.0000 C   0  0
   32.7470    1.7270    0.0000 C   0  0
   32.7470    0.9020    0.0000 C   0  0
   33.4620    0.4890    0.0000 C   0  0
   33.4620   -0.3360    0.0000 C   0  0
   34.1760   -0.7480    0.0000 C   0  0
   34.1760   -1.5730    0.0000 C   0  0
   33.4620   -1.9860    0.0000 C   0  0
   32.7470   -1.5730    0.0000 C   0  0
   32.0330   -1.9860    0.0000 C   0  0
   31.3180   -1.5730    0.0000 C   0  0
   30.6040   -1.9860    0.0000 C   0  0
   29.8890   -1.5730    0.0000 C   0  0
   29.1750   -1.9860    0.0000 C   0  0
   28.4600   -1.5730    0.0000 C   0  0
   27.7460   -1.9860    0.0000 C   0  0
   27.7460   -2.8110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07247

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13932

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.5100   -2.8900    0.0000 C   0  0
   26.5100   -2.0650    0.0000 C   0  0  1  0  0  0
   25.7950   -1.6520    0.0000 C   0  0
   27.2240   -3.3020    0.0000 O   0  0
   25.0800   -2.0650    0.0000 O   0  0
   27.2240   -1.6520    0.0000 O   0  0
   20.7940   -4.5400    0.0000 C   0  0
   20.0790   -4.1280    0.0000 C   0  0
   19.3650   -4.5400    0.0000 C   0  0
   18.6500   -4.1280    0.0000 C   0  0
   17.9360   -4.5400    0.0000 C   0  0
   17.2210   -4.1280    0.0000 C   0  0
   17.2210   -3.3020    0.0000 C   0  0
   17.9360   -2.8900    0.0000 C   0  0
   17.9360   -2.0650    0.0000 C   0  0
   18.6500   -1.6520    0.0000 C   0  0
   19.3650   -2.0650    0.0000 C   0  0
   20.0790   -1.6520    0.0000 C   0  0
   20.7940   -2.0650    0.0000 C   0  0
   21.5080   -1.6520    0.0000 C   0  0
   22.2230   -2.0650    0.0000 C   0  0
   22.9370   -1.6520    0.0000 C   0  0
   23.6520   -2.0650    0.0000 C   0  0
   24.3660   -1.6520    0.0000 C   0  0
   24.3660   -0.8280    0.0000 O   0  0
   31.5110    0.8220    0.0000 C   0  0
   32.2250    0.4100    0.0000 C   0  0
   32.9400    0.8220    0.0000 C   0  0
   33.6540    0.4100    0.0000 C   0  0
   34.3690    0.8220    0.0000 C   0  0
   35.0830    0.4100    0.0000 C   0  0
   35.0830   -0.4150    0.0000 C   0  0
   34.3690   -0.8280    0.0000 C   0  0
   34.3690   -1.6520    0.0000 C   0  0
   33.6540   -2.0650    0.0000 C   0  0
   32.9400   -1.6520    0.0000 C   0  0
   32.2250   -2.0650    0.0000 C   0  0
   31.5110   -1.6520    0.0000 C   0  0
   30.7960   -2.0650    0.0000 C   0  0
   30.0820   -1.6520    0.0000 C   0  0
   29.3670   -2.0650    0.0000 C   0  0
   28.6530   -1.6520    0.0000 C   0  0
   27.9380   -2.0650    0.0000 C   0  0
   27.9380   -2.8900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)
LMGL02010063

> <Source_Id>
HMDB07248
LMGL02010063

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13933

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.5260   -7.1120    0.0000 C   0  0
   27.5260   -7.9370    0.0000 C   0  0  1  0  0  0
   26.8120   -8.3500    0.0000 C   0  0
   28.2410   -6.7000    0.0000 O   0  0
   26.0980   -7.9370    0.0000 O   0  0
   28.2410   -8.3500    0.0000 O   0  0
   23.2400  -12.8870    0.0000 C   0  0
   23.2400  -12.0620    0.0000 C   0  0
   22.5250  -11.6500    0.0000 C   0  0
   22.5250  -10.8250    0.0000 C   0  0
   21.8110  -10.4120    0.0000 C   0  0
   21.0960  -10.8250    0.0000 C   0  0
   20.3820  -10.4120    0.0000 C   0  0
   20.3820   -9.5870    0.0000 C   0  0
   19.6670   -9.1750    0.0000 C   0  0
   19.6670   -8.3500    0.0000 C   0  0
   20.3820   -7.9370    0.0000 C   0  0
   21.0960   -8.3500    0.0000 C   0  0
   21.8110   -7.9370    0.0000 C   0  0
   22.5250   -8.3500    0.0000 C   0  0
   23.2400   -7.9370    0.0000 C   0  0
   23.9540   -8.3500    0.0000 C   0  0
   24.6680   -7.9370    0.0000 C   0  0
   25.3830   -8.3500    0.0000 C   0  0
   25.3830   -9.1750    0.0000 O   0  0
   30.3840   -7.1120    0.0000 C   0  0
   31.0990   -6.7000    0.0000 C   0  0
   31.0990   -5.8750    0.0000 C   0  0
   31.8130   -5.4620    0.0000 C   0  0
   31.8130   -4.6370    0.0000 C   0  0
   32.5280   -4.2250    0.0000 C   0  0
   33.2420   -4.6370    0.0000 C   0  0
   33.2420   -5.4620    0.0000 C   0  0
   33.9570   -5.8750    0.0000 C   0  0
   33.9570   -6.7000    0.0000 C   0  0
   33.2420   -7.1120    0.0000 C   0  0
   33.2420   -7.9370    0.0000 C   0  0
   32.5280   -8.3500    0.0000 C   0  0
   31.8130   -7.9370    0.0000 C   0  0
   31.0990   -8.3500    0.0000 C   0  0
   30.3840   -7.9370    0.0000 C   0  0
   29.6700   -8.3500    0.0000 C   0  0
   28.9550   -7.9370    0.0000 C   0  0
   28.9550   -7.1120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07249

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13934

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.5100   -2.7720    0.0000 C   0  0
   26.5100   -1.9470    0.0000 C   0  0  1  0  0  0
   25.7950   -1.5350    0.0000 C   0  0
   27.2240   -3.1850    0.0000 O   0  0
   25.0800   -1.9470    0.0000 O   0  0
   27.2240   -1.5350    0.0000 O   0  0
   20.7940   -4.4220    0.0000 C   0  0
   20.0790   -4.0100    0.0000 C   0  0
   19.3650   -4.4220    0.0000 C   0  0
   18.6500   -4.0100    0.0000 C   0  0
   17.9360   -4.4220    0.0000 C   0  0
   17.2210   -4.0100    0.0000 C   0  0
   17.2210   -3.1850    0.0000 C   0  0
   17.9360   -2.7720    0.0000 C   0  0
   17.9360   -1.9470    0.0000 C   0  0
   18.6500   -1.5350    0.0000 C   0  0
   19.3650   -1.9470    0.0000 C   0  0
   20.0790   -1.5350    0.0000 C   0  0
   20.7940   -1.9470    0.0000 C   0  0
   21.5080   -1.5350    0.0000 C   0  0
   22.2230   -1.9470    0.0000 C   0  0
   22.9370   -1.5350    0.0000 C   0  0
   23.6520   -1.9470    0.0000 C   0  0
   24.3660   -1.5350    0.0000 C   0  0
   24.3660   -0.7100    0.0000 O   0  0
   32.2250    2.1780    0.0000 C   0  0
   32.9400    1.7650    0.0000 C   0  0
   33.6540    2.1780    0.0000 C   0  0
   34.3690    1.7650    0.0000 C   0  0
   34.3690    0.9400    0.0000 C   0  0
   35.0830    0.5280    0.0000 C   0  0
   35.0830   -0.2970    0.0000 C   0  0
   34.3690   -0.7100    0.0000 C   0  0
   34.3690   -1.5350    0.0000 C   0  0
   33.6540   -1.9470    0.0000 C   0  0
   32.9400   -1.5350    0.0000 C   0  0
   32.2250   -1.9470    0.0000 C   0  0
   31.5110   -1.5350    0.0000 C   0  0
   30.7960   -1.9470    0.0000 C   0  0
   30.0820   -1.5350    0.0000 C   0  0
   29.3670   -1.9470    0.0000 C   0  0
   28.6530   -1.5350    0.0000 C   0  0
   27.9380   -1.9470    0.0000 C   0  0
   27.9380   -2.7720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)
LMGL02010071

> <Source_Id>
HMDB07250
LMGL02010071

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13935

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.5260   -6.9760    0.0000 C   0  0
   27.5260   -7.8010    0.0000 C   0  0  1  0  0  0
   26.8120   -8.2140    0.0000 C   0  0
   28.2410   -6.5640    0.0000 O   0  0
   26.0980   -7.8010    0.0000 O   0  0
   28.2410   -8.2140    0.0000 O   0  0
   23.2400  -12.7510    0.0000 C   0  0
   23.2400  -11.9260    0.0000 C   0  0
   22.5250  -11.5140    0.0000 C   0  0
   22.5250  -10.6890    0.0000 C   0  0
   21.8110  -10.2760    0.0000 C   0  0
   21.0960  -10.6890    0.0000 C   0  0
   20.3820  -10.2760    0.0000 C   0  0
   20.3820   -9.4510    0.0000 C   0  0
   19.6670   -9.0390    0.0000 C   0  0
   19.6670   -8.2140    0.0000 C   0  0
   20.3820   -7.8010    0.0000 C   0  0
   21.0960   -8.2140    0.0000 C   0  0
   21.8110   -7.8010    0.0000 C   0  0
   22.5250   -8.2140    0.0000 C   0  0
   23.2400   -7.8010    0.0000 C   0  0
   23.9540   -8.2140    0.0000 C   0  0
   24.6680   -7.8010    0.0000 C   0  0
   25.3830   -8.2140    0.0000 C   0  0
   25.3830   -9.0390    0.0000 O   0  0
   29.6700   -5.7390    0.0000 C   0  0
   30.3840   -5.3260    0.0000 C   0  0
   30.3840   -4.5010    0.0000 C   0  0
   31.0990   -4.0890    0.0000 C   0  0
   31.8130   -4.5010    0.0000 C   0  0
   32.5280   -4.0890    0.0000 C   0  0
   33.2420   -4.5010    0.0000 C   0  0
   33.2420   -5.3260    0.0000 C   0  0
   33.9570   -5.7390    0.0000 C   0  0
   33.9570   -6.5640    0.0000 C   0  0
   33.2420   -6.9760    0.0000 C   0  0
   33.2420   -7.8010    0.0000 C   0  0
   32.5280   -8.2140    0.0000 C   0  0
   31.8130   -7.8010    0.0000 C   0  0
   31.0990   -8.2140    0.0000 C   0  0
   30.3840   -7.8010    0.0000 C   0  0
   29.6700   -8.2140    0.0000 C   0  0
   28.9550   -7.8010    0.0000 C   0  0
   28.9550   -6.9760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07251

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13936

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.4960   -8.5520    0.0000 C   0  0
   28.4960   -9.3770    0.0000 C   0  0  1  0  0  0
   27.7820   -9.7900    0.0000 C   0  0
   29.2100   -8.1400    0.0000 O   0  0
   27.0670   -9.3770    0.0000 O   0  0
   29.2100   -9.7900    0.0000 O   0  0
   24.2090  -14.3270    0.0000 C   0  0
   24.2090  -13.5020    0.0000 C   0  0
   23.4950  -13.0900    0.0000 C   0  0
   23.4950  -12.2650    0.0000 C   0  0
   22.7800  -11.8520    0.0000 C   0  0
   22.0660  -12.2650    0.0000 C   0  0
   21.3510  -11.8520    0.0000 C   0  0
   21.3510  -11.0270    0.0000 C   0  0
   20.6370  -10.6150    0.0000 C   0  0
   20.6370   -9.7900    0.0000 C   0  0
   21.3510   -9.3770    0.0000 C   0  0
   22.0660   -9.7900    0.0000 C   0  0
   22.7800   -9.3770    0.0000 C   0  0
   23.4950   -9.7900    0.0000 C   0  0
   24.2090   -9.3770    0.0000 C   0  0
   24.9240   -9.7900    0.0000 C   0  0
   25.6380   -9.3770    0.0000 C   0  0
   26.3530   -9.7900    0.0000 C   0  0
   26.3530  -10.6150    0.0000 O   0  0
   43.5000   -9.7900    0.0000 C   0  0
   42.7860   -9.3770    0.0000 C   0  0
   42.0710   -9.7900    0.0000 C   0  0
   41.3560   -9.3770    0.0000 C   0  0
   40.6420   -9.7900    0.0000 C   0  0
   39.9280   -9.3770    0.0000 C   0  0
   39.2130   -9.7900    0.0000 C   0  0
   38.4990   -9.3770    0.0000 C   0  0
   37.7840   -9.7900    0.0000 C   0  0
   37.0700   -9.3770    0.0000 C   0  0
   36.3550   -9.7900    0.0000 C   0  0
   35.6410   -9.3770    0.0000 C   0  0
   34.9260   -9.7900    0.0000 C   0  0
   34.2120   -9.3770    0.0000 C   0  0
   33.4970   -9.7900    0.0000 C   0  0
   32.7830   -9.3770    0.0000 C   0  0
   32.0680   -9.7900    0.0000 C   0  0
   31.3540   -9.3770    0.0000 C   0  0
   30.6400   -9.7900    0.0000 C   0  0
   29.9250   -9.3770    0.0000 C   0  0
   29.9250   -8.5520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:0/0:0)
LMGL02010089

> <Source_Id>
HMDB07252
LMGL02010089

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13937

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.5260   -2.5210    0.0000 C   0  0
   26.5260   -1.6960    0.0000 C   0  0  1  0  0  0
   25.8120   -1.2840    0.0000 C   0  0
   27.2410   -2.9340    0.0000 O   0  0
   25.0980   -1.6960    0.0000 O   0  0
   27.2410   -1.2840    0.0000 O   0  0
   20.8110   -4.1710    0.0000 C   0  0
   20.0960   -3.7590    0.0000 C   0  0
   19.3820   -4.1710    0.0000 C   0  0
   18.6670   -3.7590    0.0000 C   0  0
   17.9530   -4.1710    0.0000 C   0  0
   17.2380   -3.7590    0.0000 C   0  0
   17.2380   -2.9340    0.0000 C   0  0
   17.9530   -2.5210    0.0000 C   0  0
   17.9530   -1.6960    0.0000 C   0  0
   18.6670   -1.2840    0.0000 C   0  0
   19.3820   -1.6960    0.0000 C   0  0
   20.0960   -1.2840    0.0000 C   0  0
   20.8110   -1.6960    0.0000 C   0  0
   21.5250   -1.2840    0.0000 C   0  0
   22.2400   -1.6960    0.0000 C   0  0
   22.9540   -1.2840    0.0000 C   0  0
   23.6690   -1.6960    0.0000 C   0  0
   24.3830   -1.2840    0.0000 C   0  0
   24.3830   -0.4590    0.0000 O   0  0
   32.9570    3.6660    0.0000 C   0  0
   33.6710    3.2540    0.0000 C   0  0
   33.6710    2.4290    0.0000 C   0  0
   34.3860    2.0160    0.0000 C   0  0
   34.3860    1.1910    0.0000 C   0  0
   35.1000    0.7790    0.0000 C   0  0
   35.1000   -0.0460    0.0000 C   0  0
   35.8150   -0.4590    0.0000 C   0  0
   35.8150   -1.2840    0.0000 C   0  0
   35.1000   -1.6960    0.0000 C   0  0
   34.3860   -1.2840    0.0000 C   0  0
   33.6710   -1.6960    0.0000 C   0  0
   32.9570   -1.2840    0.0000 C   0  0
   32.2420   -1.6960    0.0000 C   0  0
   31.5280   -1.2840    0.0000 C   0  0
   30.8130   -1.6960    0.0000 C   0  0
   30.0990   -1.2840    0.0000 C   0  0
   29.3840   -1.6960    0.0000 C   0  0
   28.6700   -1.2840    0.0000 C   0  0
   27.9560   -1.6960    0.0000 C   0  0
   27.9560   -2.5210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:1(11Z)/0:0)
LMGL02010099

> <Source_Id>
HMDB07253
LMGL02010099

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13938

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.7110   -2.5970    0.0000 C   0  0
   26.7110   -1.7720    0.0000 C   0  0  1  0  0  0
   25.9960   -1.3600    0.0000 C   0  0
   27.4250   -3.0100    0.0000 O   0  0
   25.2820   -1.7720    0.0000 O   0  0
   27.4250   -1.3600    0.0000 O   0  0
   20.9950   -4.2470    0.0000 C   0  0
   20.2810   -3.8350    0.0000 C   0  0
   19.5660   -4.2470    0.0000 C   0  0
   18.8520   -3.8350    0.0000 C   0  0
   18.1370   -4.2470    0.0000 C   0  0
   17.4230   -3.8350    0.0000 C   0  0
   17.4230   -3.0100    0.0000 C   0  0
   18.1370   -2.5970    0.0000 C   0  0
   18.1370   -1.7720    0.0000 C   0  0
   18.8520   -1.3600    0.0000 C   0  0
   19.5660   -1.7720    0.0000 C   0  0
   20.2810   -1.3600    0.0000 C   0  0
   20.9950   -1.7720    0.0000 C   0  0
   21.7100   -1.3600    0.0000 C   0  0
   22.4240   -1.7720    0.0000 C   0  0
   23.1380   -1.3600    0.0000 C   0  0
   23.8530   -1.7720    0.0000 C   0  0
   24.5670   -1.3600    0.0000 C   0  0
   24.5670   -0.5350    0.0000 O   0  0
   33.1410    1.1150    0.0000 C   0  0
   33.8560    0.7030    0.0000 C   0  0
   34.5700    1.1150    0.0000 C   0  0
   35.2840    0.7030    0.0000 C   0  0
   35.9990    1.1150    0.0000 C   0  0
   36.7130    0.7030    0.0000 C   0  0
   36.7130   -0.1220    0.0000 C   0  0
   35.9990   -0.5350    0.0000 C   0  0
   35.9990   -1.3600    0.0000 C   0  0
   35.2840   -1.7720    0.0000 C   0  0
   34.5700   -1.3600    0.0000 C   0  0
   33.8560   -1.7720    0.0000 C   0  0
   33.1410   -1.3600    0.0000 C   0  0
   32.4270   -1.7720    0.0000 C   0  0
   31.7120   -1.3600    0.0000 C   0  0
   30.9980   -1.7720    0.0000 C   0  0
   30.2830   -1.3600    0.0000 C   0  0
   29.5690   -1.7720    0.0000 C   0  0
   28.8540   -1.3600    0.0000 C   0  0
   28.1400   -1.7720    0.0000 C   0  0
   28.1400   -2.5970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:2(11Z,14Z)/0:0)
LMGL02010109

> <Source_Id>
HMDB07254
LMGL02010109

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13939

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.0520   -2.5300    0.0000 C   0  0
   25.0520   -1.7050    0.0000 C   0  0  1  0  0  0
   24.3380   -1.2930    0.0000 C   0  0
   25.7660   -2.9430    0.0000 O   0  0
   23.6230   -1.7050    0.0000 O   0  0
   25.7660   -1.2930    0.0000 O   0  0
   19.3360   -4.1800    0.0000 C   0  0
   18.6220   -3.7680    0.0000 C   0  0
   17.9070   -4.1800    0.0000 C   0  0
   17.1930   -3.7680    0.0000 C   0  0
   16.4780   -4.1800    0.0000 C   0  0
   15.7640   -3.7680    0.0000 C   0  0
   15.7640   -2.9430    0.0000 C   0  0
   16.4780   -2.5300    0.0000 C   0  0
   16.4780   -1.7050    0.0000 C   0  0
   17.1930   -1.2930    0.0000 C   0  0
   17.9070   -1.7050    0.0000 C   0  0
   18.6220   -1.2930    0.0000 C   0  0
   19.3360   -1.7050    0.0000 C   0  0
   20.0510   -1.2930    0.0000 C   0  0
   20.7650   -1.7050    0.0000 C   0  0
   21.4800   -1.2930    0.0000 C   0  0
   22.1940   -1.7050    0.0000 C   0  0
   22.9090   -1.2930    0.0000 C   0  0
   22.9090   -0.4680    0.0000 O   0  0
   25.7660    6.1320    0.0000 C   0  0
   26.4810    5.7200    0.0000 C   0  0
   26.4810    4.8950    0.0000 C   0  0
   27.1960    4.4820    0.0000 C   0  0
   27.1960    3.6570    0.0000 C   0  0
   27.9100    3.2450    0.0000 C   0  0
   27.9100    2.4200    0.0000 C   0  0
   28.6240    2.0070    0.0000 C   0  0
   29.3390    2.4200    0.0000 C   0  0
   30.0530    2.0070    0.0000 C   0  0
   30.0530    1.1820    0.0000 C   0  0
   30.7680    0.7700    0.0000 C   0  0
   30.7680   -0.0550    0.0000 C   0  0
   30.0530   -0.4680    0.0000 C   0  0
   30.0530   -1.2930    0.0000 C   0  0
   29.3390   -1.7050    0.0000 C   0  0
   28.6240   -1.2930    0.0000 C   0  0
   27.9100   -1.7050    0.0000 C   0  0
   27.1960   -1.2930    0.0000 C   0  0
   26.4810   -1.7050    0.0000 C   0  0
   26.4810   -2.5300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07255

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13940

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.7320   -7.4640    0.0000 C   0  0
   27.7320   -8.2890    0.0000 C   0  0  1  0  0  0
   27.0180   -8.7020    0.0000 C   0  0
   28.4470   -7.0520    0.0000 O   0  0
   26.3040   -8.2890    0.0000 O   0  0
   28.4470   -8.7020    0.0000 O   0  0
   23.4460  -13.2390    0.0000 C   0  0
   23.4460  -12.4140    0.0000 C   0  0
   22.7310  -12.0020    0.0000 C   0  0
   22.7310  -11.1770    0.0000 C   0  0
   22.0170  -10.7640    0.0000 C   0  0
   21.3020  -11.1770    0.0000 C   0  0
   20.5880  -10.7640    0.0000 C   0  0
   20.5880   -9.9390    0.0000 C   0  0
   19.8730   -9.5270    0.0000 C   0  0
   19.8730   -8.7020    0.0000 C   0  0
   20.5880   -8.2890    0.0000 C   0  0
   21.3020   -8.7020    0.0000 C   0  0
   22.0170   -8.2890    0.0000 C   0  0
   22.7310   -8.7020    0.0000 C   0  0
   23.4460   -8.2890    0.0000 C   0  0
   24.1600   -8.7020    0.0000 C   0  0
   24.8750   -8.2890    0.0000 C   0  0
   25.5890   -8.7020    0.0000 C   0  0
   25.5890   -9.5270    0.0000 O   0  0
   32.0190   -7.4640    0.0000 C   0  0
   32.7340   -7.0520    0.0000 C   0  0
   32.7340   -6.2270    0.0000 C   0  0
   33.4480   -5.8140    0.0000 C   0  0
   33.4480   -4.9890    0.0000 C   0  0
   34.1630   -4.5770    0.0000 C   0  0
   34.8770   -4.9890    0.0000 C   0  0
   34.8770   -5.8140    0.0000 C   0  0
   35.5920   -6.2270    0.0000 C   0  0
   35.5920   -7.0520    0.0000 C   0  0
   34.8770   -7.4640    0.0000 C   0  0
   34.8770   -8.2890    0.0000 C   0  0
   34.1630   -8.7020    0.0000 C   0  0
   33.4480   -8.2890    0.0000 C   0  0
   32.7340   -8.7020    0.0000 C   0  0
   32.0190   -8.2890    0.0000 C   0  0
   31.3050   -8.7020    0.0000 C   0  0
   30.5900   -8.2890    0.0000 C   0  0
   29.8760   -8.7020    0.0000 C   0  0
   29.1610   -8.2890    0.0000 C   0  0
   29.1610   -7.4640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010120

> <Source_Id>
HMDB07256
LMGL02010120

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13941

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.4470   -2.9100    0.0000 C   0  0
   25.4470   -2.0850    0.0000 C   0  0  1  0  0  0
   24.7320   -1.6730    0.0000 C   0  0
   26.1620   -3.3230    0.0000 O   0  0
   24.0180   -2.0850    0.0000 O   0  0
   26.1620   -1.6730    0.0000 O   0  0
   19.7310   -4.5600    0.0000 C   0  0
   19.0170   -4.1480    0.0000 C   0  0
   18.3020   -4.5600    0.0000 C   0  0
   17.5880   -4.1480    0.0000 C   0  0
   16.8730   -4.5600    0.0000 C   0  0
   16.1590   -4.1480    0.0000 C   0  0
   16.1590   -3.3230    0.0000 C   0  0
   16.8730   -2.9100    0.0000 C   0  0
   16.8730   -2.0850    0.0000 C   0  0
   17.5880   -1.6730    0.0000 C   0  0
   18.3020   -2.0850    0.0000 C   0  0
   19.0170   -1.6730    0.0000 C   0  0
   19.7310   -2.0850    0.0000 C   0  0
   20.4460   -1.6730    0.0000 C   0  0
   21.1600   -2.0850    0.0000 C   0  0
   21.8750   -1.6730    0.0000 C   0  0
   22.5890   -2.0850    0.0000 C   0  0
   23.3040   -1.6730    0.0000 C   0  0
   23.3040   -0.8480    0.0000 O   0  0
   29.7340   -0.4350    0.0000 C   0  0
   29.0190   -0.8480    0.0000 C   0  0
   28.3050   -0.4350    0.0000 C   0  0
   28.3050    0.3900    0.0000 C   0  0
   27.5900    0.8020    0.0000 C   0  0
   27.5900    1.6270    0.0000 C   0  0
   28.3050    2.0400    0.0000 C   0  0
   29.0190    1.6270    0.0000 C   0  0
   29.7340    2.0400    0.0000 C   0  0
   30.4480    1.6270    0.0000 C   0  0
   30.4480    0.8020    0.0000 C   0  0
   31.1630    0.3900    0.0000 C   0  0
   31.1630   -0.4350    0.0000 C   0  0
   30.4480   -0.8480    0.0000 C   0  0
   30.4480   -1.6730    0.0000 C   0  0
   29.7340   -2.0850    0.0000 C   0  0
   29.0190   -1.6730    0.0000 C   0  0
   28.3050   -2.0850    0.0000 C   0  0
   27.5900   -1.6730    0.0000 C   0  0
   26.8760   -2.0850    0.0000 C   0  0
   26.8760   -2.9100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010131

> <Source_Id>
HMDB07257
LMGL02010131

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13942

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.7320   -7.3340    0.0000 C   0  0
   27.7320   -8.1590    0.0000 C   0  0  1  0  0  0
   27.0180   -8.5720    0.0000 C   0  0
   28.4470   -6.9220    0.0000 O   0  0
   26.3040   -8.1590    0.0000 O   0  0
   28.4470   -8.5720    0.0000 O   0  0
   23.4460  -13.1090    0.0000 C   0  0
   23.4460  -12.2840    0.0000 C   0  0
   22.7310  -11.8720    0.0000 C   0  0
   22.7310  -11.0460    0.0000 C   0  0
   22.0170  -10.6340    0.0000 C   0  0
   21.3020  -11.0460    0.0000 C   0  0
   20.5880  -10.6340    0.0000 C   0  0
   20.5880   -9.8090    0.0000 C   0  0
   19.8730   -9.3960    0.0000 C   0  0
   19.8730   -8.5720    0.0000 C   0  0
   20.5880   -8.1590    0.0000 C   0  0
   21.3020   -8.5720    0.0000 C   0  0
   22.0170   -8.1590    0.0000 C   0  0
   22.7310   -8.5720    0.0000 C   0  0
   23.4460   -8.1590    0.0000 C   0  0
   24.1600   -8.5720    0.0000 C   0  0
   24.8750   -8.1590    0.0000 C   0  0
   25.5890   -8.5720    0.0000 C   0  0
   25.5890   -9.3960    0.0000 O   0  0
   31.3050   -6.0960    0.0000 C   0  0
   32.0190   -5.6840    0.0000 C   0  0
   32.0190   -4.8590    0.0000 C   0  0
   32.7340   -4.4460    0.0000 C   0  0
   33.4480   -4.8590    0.0000 C   0  0
   34.1630   -4.4460    0.0000 C   0  0
   34.8770   -4.8590    0.0000 C   0  0
   34.8770   -5.6840    0.0000 C   0  0
   35.5920   -6.0960    0.0000 C   0  0
   35.5920   -6.9220    0.0000 C   0  0
   34.8770   -7.3340    0.0000 C   0  0
   34.8770   -8.1590    0.0000 C   0  0
   34.1630   -8.5720    0.0000 C   0  0
   33.4480   -8.1590    0.0000 C   0  0
   32.7340   -8.5720    0.0000 C   0  0
   32.0190   -8.1590    0.0000 C   0  0
   31.3050   -8.5720    0.0000 C   0  0
   30.5900   -8.1590    0.0000 C   0  0
   29.8760   -8.5720    0.0000 C   0  0
   29.1610   -8.1590    0.0000 C   0  0
   29.1610   -7.3340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07258

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13943

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.3420   -2.9800    0.0000 C   0  0
   25.3420   -2.1550    0.0000 C   0  0  1  0  0  0
   24.6270   -1.7420    0.0000 C   0  0
   26.0560   -3.3920    0.0000 O   0  0
   23.9130   -2.1550    0.0000 O   0  0
   26.0560   -1.7420    0.0000 O   0  0
   19.6260   -4.6300    0.0000 C   0  0
   18.9120   -4.2170    0.0000 C   0  0
   18.1970   -4.6300    0.0000 C   0  0
   17.4820   -4.2170    0.0000 C   0  0
   16.7680   -4.6300    0.0000 C   0  0
   16.0540   -4.2170    0.0000 C   0  0
   16.0540   -3.3920    0.0000 C   0  0
   16.7680   -2.9800    0.0000 C   0  0
   16.7680   -2.1550    0.0000 C   0  0
   17.4820   -1.7420    0.0000 C   0  0
   18.1970   -2.1550    0.0000 C   0  0
   18.9120   -1.7420    0.0000 C   0  0
   19.6260   -2.1550    0.0000 C   0  0
   20.3400   -1.7420    0.0000 C   0  0
   21.0550   -2.1550    0.0000 C   0  0
   21.7690   -1.7420    0.0000 C   0  0
   22.4840   -2.1550    0.0000 C   0  0
   23.1980   -1.7420    0.0000 C   0  0
   23.1980   -0.9170    0.0000 O   0  0
   28.2000   -0.5050    0.0000 C   0  0
   27.4850   -0.9170    0.0000 C   0  0
   26.7710   -0.5050    0.0000 C   0  0
   26.7710    0.3200    0.0000 C   0  0
   27.4850    0.7330    0.0000 C   0  0
   27.4850    1.5580    0.0000 C   0  0
   28.2000    1.9700    0.0000 C   0  0
   28.9140    1.5580    0.0000 C   0  0
   29.6280    1.9700    0.0000 C   0  0
   30.3430    1.5580    0.0000 C   0  0
   30.3430    0.7330    0.0000 C   0  0
   31.0580    0.3200    0.0000 C   0  0
   31.0580   -0.5050    0.0000 C   0  0
   30.3430   -0.9170    0.0000 C   0  0
   30.3430   -1.7420    0.0000 C   0  0
   29.6280   -2.1550    0.0000 C   0  0
   28.9140   -1.7420    0.0000 C   0  0
   28.2000   -2.1550    0.0000 C   0  0
   27.4850   -1.7420    0.0000 C   0  0
   26.7710   -2.1550    0.0000 C   0  0
   26.7710   -2.9800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010143

> <Source_Id>
HMDB07259
LMGL02010143

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13944

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.6460   -8.8600    0.0000 C   0  0
   28.6460   -9.6850    0.0000 C   0  0  1  0  0  0
   27.9320  -10.0980    0.0000 C   0  0
   29.3610   -8.4480    0.0000 O   0  0
   27.2170   -9.6850    0.0000 O   0  0
   29.3610  -10.0980    0.0000 O   0  0
   24.3600  -14.6350    0.0000 C   0  0
   24.3600  -13.8100    0.0000 C   0  0
   23.6450  -13.3980    0.0000 C   0  0
   23.6450  -12.5730    0.0000 C   0  0
   22.9300  -12.1600    0.0000 C   0  0
   22.2160  -12.5730    0.0000 C   0  0
   21.5020  -12.1600    0.0000 C   0  0
   21.5020  -11.3350    0.0000 C   0  0
   20.7870  -10.9230    0.0000 C   0  0
   20.7870  -10.0980    0.0000 C   0  0
   21.5020   -9.6850    0.0000 C   0  0
   22.2160  -10.0980    0.0000 C   0  0
   22.9300   -9.6850    0.0000 C   0  0
   23.6450  -10.0980    0.0000 C   0  0
   24.3600   -9.6850    0.0000 C   0  0
   25.0740  -10.0980    0.0000 C   0  0
   25.7880   -9.6850    0.0000 C   0  0
   26.5030  -10.0980    0.0000 C   0  0
   26.5030  -10.9230    0.0000 O   0  0
   45.0790  -10.0980    0.0000 C   0  0
   44.3650   -9.6850    0.0000 C   0  0
   43.6500  -10.0980    0.0000 C   0  0
   42.9360   -9.6850    0.0000 C   0  0
   42.2210  -10.0980    0.0000 C   0  0
   41.5070   -9.6850    0.0000 C   0  0
   40.7920  -10.0980    0.0000 C   0  0
   40.0780   -9.6850    0.0000 C   0  0
   39.3630  -10.0980    0.0000 C   0  0
   38.6490   -9.6850    0.0000 C   0  0
   37.9340  -10.0980    0.0000 C   0  0
   37.2200   -9.6850    0.0000 C   0  0
   36.5060  -10.0980    0.0000 C   0  0
   35.7910   -9.6850    0.0000 C   0  0
   35.0770  -10.0980    0.0000 C   0  0
   34.3620   -9.6850    0.0000 C   0  0
   33.6480  -10.0980    0.0000 C   0  0
   32.9330   -9.6850    0.0000 C   0  0
   32.2190  -10.0980    0.0000 C   0  0
   31.5040   -9.6850    0.0000 C   0  0
   30.7900  -10.0980    0.0000 C   0  0
   30.0750   -9.6850    0.0000 C   0  0
   30.0750   -8.8600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:0/0:0)
LMGL02010168

> <Source_Id>
HMDB07260
LMGL02010168

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13945

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.7110   -2.2260    0.0000 C   0  0
   26.7110   -1.4010    0.0000 C   0  0  1  0  0  0
   25.9970   -0.9890    0.0000 C   0  0
   27.4260   -2.6390    0.0000 O   0  0
   25.2820   -1.4010    0.0000 O   0  0
   27.4260   -0.9890    0.0000 O   0  0
   20.9950   -3.8760    0.0000 C   0  0
   20.2810   -3.4640    0.0000 C   0  0
   19.5660   -3.8760    0.0000 C   0  0
   18.8520   -3.4640    0.0000 C   0  0
   18.1380   -3.8760    0.0000 C   0  0
   17.4230   -3.4640    0.0000 C   0  0
   17.4230   -2.6390    0.0000 C   0  0
   18.1380   -2.2260    0.0000 C   0  0
   18.1380   -1.4010    0.0000 C   0  0
   18.8520   -0.9890    0.0000 C   0  0
   19.5660   -1.4010    0.0000 C   0  0
   20.2810   -0.9890    0.0000 C   0  0
   20.9950   -1.4010    0.0000 C   0  0
   21.7100   -0.9890    0.0000 C   0  0
   22.4240   -1.4010    0.0000 C   0  0
   23.1390   -0.9890    0.0000 C   0  0
   23.8530   -1.4010    0.0000 C   0  0
   24.5680   -0.9890    0.0000 C   0  0
   24.5680   -0.1640    0.0000 O   0  0
   34.5700    3.9610    0.0000 C   0  0
   35.2850    3.5490    0.0000 C   0  0
   35.2850    2.7240    0.0000 C   0  0
   35.9990    2.3110    0.0000 C   0  0
   35.9990    1.4860    0.0000 C   0  0
   36.7140    1.0740    0.0000 C   0  0
   36.7140    0.2490    0.0000 C   0  0
   37.4280   -0.1640    0.0000 C   0  0
   37.4280   -0.9890    0.0000 C   0  0
   36.7140   -1.4010    0.0000 C   0  0
   35.9990   -0.9890    0.0000 C   0  0
   35.2850   -1.4010    0.0000 C   0  0
   34.5700   -0.9890    0.0000 C   0  0
   33.8560   -1.4010    0.0000 C   0  0
   33.1410   -0.9890    0.0000 C   0  0
   32.4270   -1.4010    0.0000 C   0  0
   31.7120   -0.9890    0.0000 C   0  0
   30.9980   -1.4010    0.0000 C   0  0
   30.2840   -0.9890    0.0000 C   0  0
   29.5690   -1.4010    0.0000 C   0  0
   28.8550   -0.9890    0.0000 C   0  0
   28.1400   -1.4010    0.0000 C   0  0
   28.1400   -2.2260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:1(13Z)/0:0)
LMGL02010180

> <Source_Id>
HMDB07261
LMGL02010180

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13946

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.8880   -2.2990    0.0000 C   0  0
   26.8880   -1.4740    0.0000 C   0  0  1  0  0  0
   26.1740   -1.0620    0.0000 C   0  0
   27.6020   -2.7120    0.0000 O   0  0
   25.4590   -1.4740    0.0000 O   0  0
   27.6020   -1.0620    0.0000 O   0  0
   21.1720   -3.9490    0.0000 C   0  0
   20.4580   -3.5370    0.0000 C   0  0
   19.7430   -3.9490    0.0000 C   0  0
   19.0290   -3.5370    0.0000 C   0  0
   18.3140   -3.9490    0.0000 C   0  0
   17.6000   -3.5370    0.0000 C   0  0
   17.6000   -2.7120    0.0000 C   0  0
   18.3140   -2.2990    0.0000 C   0  0
   18.3140   -1.4740    0.0000 C   0  0
   19.0290   -1.0620    0.0000 C   0  0
   19.7430   -1.4740    0.0000 C   0  0
   20.4580   -1.0620    0.0000 C   0  0
   21.1720   -1.4740    0.0000 C   0  0
   21.8870   -1.0620    0.0000 C   0  0
   22.6010   -1.4740    0.0000 C   0  0
   23.3160   -1.0620    0.0000 C   0  0
   24.0300   -1.4740    0.0000 C   0  0
   24.7450   -1.0620    0.0000 C   0  0
   24.7450   -0.2370    0.0000 O   0  0
   34.7470    1.4130    0.0000 C   0  0
   35.4620    1.0010    0.0000 C   0  0
   36.1760    1.4130    0.0000 C   0  0
   36.8910    1.0010    0.0000 C   0  0
   37.6050    1.4130    0.0000 C   0  0
   38.3200    1.0010    0.0000 C   0  0
   38.3200    0.1760    0.0000 C   0  0
   37.6050   -0.2370    0.0000 C   0  0
   37.6050   -1.0620    0.0000 C   0  0
   36.8910   -1.4740    0.0000 C   0  0
   36.1760   -1.0620    0.0000 C   0  0
   35.4620   -1.4740    0.0000 C   0  0
   34.7470   -1.0620    0.0000 C   0  0
   34.0330   -1.4740    0.0000 C   0  0
   33.3180   -1.0620    0.0000 C   0  0
   32.6040   -1.4740    0.0000 C   0  0
   31.8890   -1.0620    0.0000 C   0  0
   31.1750   -1.4740    0.0000 C   0  0
   30.4600   -1.0620    0.0000 C   0  0
   29.7460   -1.4740    0.0000 C   0  0
   29.0310   -1.0620    0.0000 C   0  0
   28.3170   -1.4740    0.0000 C   0  0
   28.3170   -2.2990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:2(13Z,16Z)/0:0)
LMGL02010203

> <Source_Id>
HMDB07262
LMGL02010203

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13947

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.6760   -2.5990    0.0000 C   0  0
   25.6760   -1.7740    0.0000 C   0  0  1  0  0  0
   24.9610   -1.3620    0.0000 C   0  0
   26.3900   -3.0120    0.0000 O   0  0
   24.2470   -1.7740    0.0000 O   0  0
   26.3900   -1.3620    0.0000 O   0  0
   19.9600   -4.2490    0.0000 C   0  0
   19.2460   -3.8370    0.0000 C   0  0
   18.5310   -4.2490    0.0000 C   0  0
   17.8160   -3.8370    0.0000 C   0  0
   17.1020   -4.2490    0.0000 C   0  0
   16.3880   -3.8370    0.0000 C   0  0
   16.3880   -3.0120    0.0000 C   0  0
   17.1020   -2.5990    0.0000 C   0  0
   17.1020   -1.7740    0.0000 C   0  0
   17.8160   -1.3620    0.0000 C   0  0
   18.5310   -1.7740    0.0000 C   0  0
   19.2460   -1.3620    0.0000 C   0  0
   19.9600   -1.7740    0.0000 C   0  0
   20.6740   -1.3620    0.0000 C   0  0
   21.3890   -1.7740    0.0000 C   0  0
   22.1030   -1.3620    0.0000 C   0  0
   22.8180   -1.7740    0.0000 C   0  0
   23.5320   -1.3620    0.0000 C   0  0
   23.5320   -0.5370    0.0000 O   0  0
   31.3920   -0.1240    0.0000 C   0  0
   30.6770   -0.5370    0.0000 C   0  0
   29.9620   -0.1240    0.0000 C   0  0
   29.9620    0.7010    0.0000 C   0  0
   29.2480    1.1130    0.0000 C   0  0
   29.2480    1.9380    0.0000 C   0  0
   29.9620    2.3510    0.0000 C   0  0
   30.6770    1.9380    0.0000 C   0  0
   31.3920    2.3510    0.0000 C   0  0
   32.1060    1.9380    0.0000 C   0  0
   32.1060    1.1130    0.0000 C   0  0
   32.8200    0.7010    0.0000 C   0  0
   32.8200   -0.1240    0.0000 C   0  0
   32.1060   -0.5370    0.0000 C   0  0
   32.1060   -1.3620    0.0000 C   0  0
   31.3920   -1.7740    0.0000 C   0  0
   30.6770   -1.3620    0.0000 C   0  0
   29.9620   -1.7740    0.0000 C   0  0
   29.2480   -1.3620    0.0000 C   0  0
   28.5340   -1.7740    0.0000 C   0  0
   27.8190   -1.3620    0.0000 C   0  0
   27.1050   -1.7740    0.0000 C   0  0
   27.1050   -2.5990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010214

> <Source_Id>
HMDB07263
LMGL02010214

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13948

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.5500   -6.2920    0.0000 C   0  0
   26.5500   -7.1170    0.0000 C   0  0  1  0  0  0
   25.8360   -7.5290    0.0000 C   0  0
   27.2650   -5.8790    0.0000 O   0  0
   25.1210   -7.1170    0.0000 O   0  0
   27.2650   -7.5290    0.0000 O   0  0
   22.2630  -12.0670    0.0000 C   0  0
   22.2630  -11.2420    0.0000 C   0  0
   21.5490  -10.8290    0.0000 C   0  0
   21.5490  -10.0040    0.0000 C   0  0
   20.8340   -9.5920    0.0000 C   0  0
   20.1200  -10.0040    0.0000 C   0  0
   19.4050   -9.5920    0.0000 C   0  0
   19.4050   -8.7670    0.0000 C   0  0
   18.6910   -8.3540    0.0000 C   0  0
   18.6910   -7.5290    0.0000 C   0  0
   19.4050   -7.1170    0.0000 C   0  0
   20.1200   -7.5290    0.0000 C   0  0
   20.8340   -7.1170    0.0000 C   0  0
   21.5490   -7.5290    0.0000 C   0  0
   22.2630   -7.1170    0.0000 C   0  0
   22.9780   -7.5290    0.0000 C   0  0
   23.6920   -7.1170    0.0000 C   0  0
   24.4070   -7.5290    0.0000 C   0  0
   24.4070   -8.3540    0.0000 O   0  0
   25.1210   -1.3420    0.0000 C   0  0
   25.1210   -2.1670    0.0000 C   0  0
   25.8360   -2.5790    0.0000 C   0  0
   25.8360   -3.4040    0.0000 C   0  0
   26.5500   -3.8170    0.0000 C   0  0
   26.5500   -4.6420    0.0000 C   0  0
   27.2650   -5.0540    0.0000 C   0  0
   27.9790   -4.6420    0.0000 C   0  0
   27.9790   -3.8170    0.0000 C   0  0
   28.6940   -3.4040    0.0000 C   0  0
   29.4080   -3.8170    0.0000 C   0  0
   30.1220   -3.4040    0.0000 C   0  0
   30.8370   -3.8170    0.0000 C   0  0
   30.8370   -4.6420    0.0000 C   0  0
   31.5510   -5.0540    0.0000 C   0  0
   31.5510   -5.8790    0.0000 C   0  0
   30.8370   -6.2920    0.0000 C   0  0
   30.8370   -7.1170    0.0000 C   0  0
   30.1220   -7.5290    0.0000 C   0  0
   29.4080   -7.1170    0.0000 C   0  0
   28.6940   -7.5290    0.0000 C   0  0
   27.9790   -7.1170    0.0000 C   0  0
   27.9790   -6.2920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07264

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13949

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.5750   -2.6660    0.0000 C   0  0
   25.5750   -1.8410    0.0000 C   0  0  1  0  0  0
   24.8600   -1.4290    0.0000 C   0  0
   26.2890   -3.0790    0.0000 O   0  0
   24.1460   -1.8410    0.0000 O   0  0
   26.2890   -1.4290    0.0000 O   0  0
   19.8590   -4.3160    0.0000 C   0  0
   19.1440   -3.9040    0.0000 C   0  0
   18.4300   -4.3160    0.0000 C   0  0
   17.7160   -3.9040    0.0000 C   0  0
   17.0010   -4.3160    0.0000 C   0  0
   16.2870   -3.9040    0.0000 C   0  0
   16.2870   -3.0790    0.0000 C   0  0
   17.0010   -2.6660    0.0000 C   0  0
   17.0010   -1.8410    0.0000 C   0  0
   17.7160   -1.4290    0.0000 C   0  0
   18.4300   -1.8410    0.0000 C   0  0
   19.1440   -1.4290    0.0000 C   0  0
   19.8590   -1.8410    0.0000 C   0  0
   20.5730   -1.4290    0.0000 C   0  0
   21.2880   -1.8410    0.0000 C   0  0
   22.0020   -1.4290    0.0000 C   0  0
   22.7170   -1.8410    0.0000 C   0  0
   23.4310   -1.4290    0.0000 C   0  0
   23.4310   -0.6040    0.0000 O   0  0
   29.8620   -0.1910    0.0000 C   0  0
   29.1470   -0.6040    0.0000 C   0  0
   28.4330   -0.1910    0.0000 C   0  0
   28.4330    0.6340    0.0000 C   0  0
   29.1470    1.0460    0.0000 C   0  0
   29.1470    1.8710    0.0000 C   0  0
   29.8620    2.2840    0.0000 C   0  0
   30.5760    1.8710    0.0000 C   0  0
   31.2900    2.2840    0.0000 C   0  0
   32.0050    1.8710    0.0000 C   0  0
   32.0050    1.0460    0.0000 C   0  0
   32.7190    0.6340    0.0000 C   0  0
   32.7190   -0.1910    0.0000 C   0  0
   32.0050   -0.6040    0.0000 C   0  0
   32.0050   -1.4290    0.0000 C   0  0
   31.2900   -1.8410    0.0000 C   0  0
   30.5760   -1.4290    0.0000 C   0  0
   29.8620   -1.8410    0.0000 C   0  0
   29.1470   -1.4290    0.0000 C   0  0
   28.4330   -1.8410    0.0000 C   0  0
   27.7180   -1.4290    0.0000 C   0  0
   27.0040   -1.8410    0.0000 C   0  0
   27.0040   -2.6660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010224

> <Source_Id>
HMDB07265
LMGL02010224

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13950

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.6510   -6.3420    0.0000 C   0  0
   26.6510   -7.1670    0.0000 C   0  0  1  0  0  0
   25.9370   -7.5790    0.0000 C   0  0
   27.3660   -5.9290    0.0000 O   0  0
   25.2220   -7.1670    0.0000 O   0  0
   27.3660   -7.5790    0.0000 O   0  0
   22.3640  -12.1170    0.0000 C   0  0
   22.3640  -11.2920    0.0000 C   0  0
   21.6500  -10.8790    0.0000 C   0  0
   21.6500  -10.0540    0.0000 C   0  0
   20.9350   -9.6420    0.0000 C   0  0
   20.2210  -10.0540    0.0000 C   0  0
   19.5060   -9.6420    0.0000 C   0  0
   19.5060   -8.8170    0.0000 C   0  0
   18.7920   -8.4040    0.0000 C   0  0
   18.7920   -7.5790    0.0000 C   0  0
   19.5060   -7.1670    0.0000 C   0  0
   20.2210   -7.5790    0.0000 C   0  0
   20.9350   -7.1670    0.0000 C   0  0
   21.6500   -7.5790    0.0000 C   0  0
   22.3640   -7.1670    0.0000 C   0  0
   23.0790   -7.5790    0.0000 C   0  0
   23.7930   -7.1670    0.0000 C   0  0
   24.5080   -7.5790    0.0000 C   0  0
   24.5080   -8.4040    0.0000 O   0  0
   26.6510   -1.3920    0.0000 C   0  0
   26.6510   -2.2170    0.0000 C   0  0
   27.3660   -2.6290    0.0000 C   0  0
   27.3660   -3.4540    0.0000 C   0  0
   26.6510   -3.8670    0.0000 C   0  0
   26.6510   -4.6920    0.0000 C   0  0
   27.3660   -5.1040    0.0000 C   0  0
   28.0800   -4.6920    0.0000 C   0  0
   28.0800   -3.8670    0.0000 C   0  0
   28.7950   -3.4540    0.0000 C   0  0
   29.5090   -3.8670    0.0000 C   0  0
   30.2240   -3.4540    0.0000 C   0  0
   30.9380   -3.8670    0.0000 C   0  0
   30.9380   -4.6920    0.0000 C   0  0
   31.6520   -5.1040    0.0000 C   0  0
   31.6520   -5.9290    0.0000 C   0  0
   30.9380   -6.3420    0.0000 C   0  0
   30.9380   -7.1670    0.0000 C   0  0
   30.2240   -7.5790    0.0000 C   0  0
   29.5090   -7.1670    0.0000 C   0  0
   28.7950   -7.5790    0.0000 C   0  0
   28.0800   -7.1670    0.0000 C   0  0
   28.0800   -6.3420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010234

> <Source_Id>
HMDB07266
LMGL02010234

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13951

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.7770   -9.1720    0.0000 C   0  0
   28.7770   -9.9970    0.0000 C   0  0  1  0  0  0
   28.0630  -10.4100    0.0000 C   0  0
   29.4920   -8.7600    0.0000 O   0  0
   27.3480   -9.9970    0.0000 O   0  0
   29.4920  -10.4100    0.0000 O   0  0
   24.4900  -14.9470    0.0000 C   0  0
   24.4900  -14.1220    0.0000 C   0  0
   23.7760  -13.7100    0.0000 C   0  0
   23.7760  -12.8850    0.0000 C   0  0
   23.0620  -12.4720    0.0000 C   0  0
   22.3470  -12.8850    0.0000 C   0  0
   21.6330  -12.4720    0.0000 C   0  0
   21.6330  -11.6470    0.0000 C   0  0
   20.9180  -11.2350    0.0000 C   0  0
   20.9180  -10.4100    0.0000 C   0  0
   21.6330   -9.9970    0.0000 C   0  0
   22.3470  -10.4100    0.0000 C   0  0
   23.0620   -9.9970    0.0000 C   0  0
   23.7760  -10.4100    0.0000 C   0  0
   24.4900   -9.9970    0.0000 C   0  0
   25.2050  -10.4100    0.0000 C   0  0
   25.9190   -9.9970    0.0000 C   0  0
   26.6340  -10.4100    0.0000 C   0  0
   26.6340  -11.2350    0.0000 O   0  0
   46.6390  -10.4100    0.0000 C   0  0
   45.9250   -9.9970    0.0000 C   0  0
   45.2100  -10.4100    0.0000 C   0  0
   44.4960   -9.9970    0.0000 C   0  0
   43.7810  -10.4100    0.0000 C   0  0
   43.0670   -9.9970    0.0000 C   0  0
   42.3520  -10.4100    0.0000 C   0  0
   41.6380   -9.9970    0.0000 C   0  0
   40.9230  -10.4100    0.0000 C   0  0
   40.2090   -9.9970    0.0000 C   0  0
   39.4940  -10.4100    0.0000 C   0  0
   38.7800   -9.9970    0.0000 C   0  0
   38.0650  -10.4100    0.0000 C   0  0
   37.3510   -9.9970    0.0000 C   0  0
   36.6360  -10.4100    0.0000 C   0  0
   35.9220   -9.9970    0.0000 C   0  0
   35.2080  -10.4100    0.0000 C   0  0
   34.4930   -9.9970    0.0000 C   0  0
   33.7790  -10.4100    0.0000 C   0  0
   33.0640   -9.9970    0.0000 C   0  0
   32.3500  -10.4100    0.0000 C   0  0
   31.6350   -9.9970    0.0000 C   0  0
   30.9210  -10.4100    0.0000 C   0  0
   30.2060   -9.9970    0.0000 C   0  0
   30.2060   -9.1720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/24:0/0:0)

> <Source_Id>
HMDB07267

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13952

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.8740   -1.9270    0.0000 C   0  0
   26.8740   -1.1020    0.0000 C   0  0  1  0  0  0
   26.1590   -0.6890    0.0000 C   0  0
   27.5880   -2.3390    0.0000 O   0  0
   25.4450   -1.1020    0.0000 O   0  0
   27.5880   -0.6890    0.0000 O   0  0
   21.1580   -3.5770    0.0000 C   0  0
   20.4440   -3.1640    0.0000 C   0  0
   19.7290   -3.5770    0.0000 C   0  0
   19.0150   -3.1640    0.0000 C   0  0
   18.3000   -3.5770    0.0000 C   0  0
   17.5860   -3.1640    0.0000 C   0  0
   17.5860   -2.3390    0.0000 C   0  0
   18.3000   -1.9270    0.0000 C   0  0
   18.3000   -1.1020    0.0000 C   0  0
   19.0150   -0.6890    0.0000 C   0  0
   19.7290   -1.1020    0.0000 C   0  0
   20.4440   -0.6890    0.0000 C   0  0
   21.1580   -1.1020    0.0000 C   0  0
   21.8730   -0.6890    0.0000 C   0  0
   22.5870   -1.1020    0.0000 C   0  0
   23.3020   -0.6890    0.0000 C   0  0
   24.0160   -1.1020    0.0000 C   0  0
   24.7300   -0.6890    0.0000 C   0  0
   24.7300    0.1360    0.0000 O   0  0
   36.1620    4.2610    0.0000 C   0  0
   36.8760    3.8480    0.0000 C   0  0
   36.8760    3.0230    0.0000 C   0  0
   37.5910    2.6110    0.0000 C   0  0
   37.5910    1.7860    0.0000 C   0  0
   38.3050    1.3730    0.0000 C   0  0
   38.3050    0.5480    0.0000 C   0  0
   39.0200    0.1360    0.0000 C   0  0
   39.0200   -0.6890    0.0000 C   0  0
   38.3050   -1.1020    0.0000 C   0  0
   37.5910   -0.6890    0.0000 C   0  0
   36.8760   -1.1020    0.0000 C   0  0
   36.1620   -0.6890    0.0000 C   0  0
   35.4480   -1.1020    0.0000 C   0  0
   34.7330   -0.6890    0.0000 C   0  0
   34.0190   -1.1020    0.0000 C   0  0
   33.3040   -0.6890    0.0000 C   0  0
   32.5900   -1.1020    0.0000 C   0  0
   31.8750   -0.6890    0.0000 C   0  0
   31.1610   -1.1020    0.0000 C   0  0
   30.4460   -0.6890    0.0000 C   0  0
   29.7320   -1.1020    0.0000 C   0  0
   29.0170   -0.6890    0.0000 C   0  0
   28.3030   -1.1020    0.0000 C   0  0
   28.3030   -1.9270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:2(9Z,12Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07268

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:2(9Z,12Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
13953

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   22.6890   -6.3530    0.0000 C   0  0
   22.6890   -7.1780    0.0000 C   0  0  1  0  0  0
   21.9750   -7.5910    0.0000 C   0  0
   23.4040   -5.9410    0.0000 O   0  0
   21.2600   -7.1780    0.0000 O   0  0
   23.4040   -7.5910    0.0000 O   0  0
   19.1170   -8.4160    0.0000 C   0  0
   18.4020   -8.8280    0.0000 C   0  0
   18.4020   -9.6530    0.0000 C   0  0
   17.6880  -10.0660    0.0000 C   0  0
   17.6880  -10.8910    0.0000 C   0  0
   16.9730  -11.3030    0.0000 C   0  0
   16.2590  -10.8910    0.0000 C   0  0
   16.2590  -10.0660    0.0000 C   0  0
   15.5440   -9.6530    0.0000 C   0  0
   15.5440   -8.8280    0.0000 C   0  0
   16.2590   -8.4160    0.0000 C   0  0
   16.2590   -7.5910    0.0000 C   0  0
   16.9730   -7.1780    0.0000 C   0  0
   17.6880   -7.5910    0.0000 C   0  0
   18.4020   -7.1780    0.0000 C   0  0
   19.1170   -7.5910    0.0000 C   0  0
   19.8310   -7.1780    0.0000 C   0  0
   20.5460   -7.5910    0.0000 C   0  0
   20.5460   -8.4160    0.0000 O   0  0
   33.4060   -7.5910    0.0000 C   0  0
   32.6920   -7.1780    0.0000 C   0  0
   31.9770   -7.5910    0.0000 C   0  0
   31.2630   -7.1780    0.0000 C   0  0
   30.5480   -7.5910    0.0000 C   0  0
   29.8340   -7.1780    0.0000 C   0  0
   29.1190   -7.5910    0.0000 C   0  0
   28.4050   -7.1780    0.0000 C   0  0
   27.6900   -7.5910    0.0000 C   0  0
   26.9760   -7.1780    0.0000 C   0  0
   26.2620   -7.5910    0.0000 C   0  0
   25.5470   -7.1780    0.0000 C   0  0
   24.8320   -7.5910    0.0000 C   0  0
   24.1180   -7.1780    0.0000 C   0  0
   24.1180   -6.3530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/14:0/0:0)

> <Source_Id>
HMDB07269

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13954

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   25.1340   -4.1390    0.0000 C   0  0
   25.1340   -3.3140    0.0000 C   0  0  1  0  0  0
   24.4200   -2.9010    0.0000 C   0  0
   25.8480   -4.5510    0.0000 O   0  0
   23.7050   -3.3140    0.0000 O   0  0
   25.8480   -2.9010    0.0000 O   0  0
   20.1330   -9.5010    0.0000 C   0  0
   20.8470   -9.0890    0.0000 C   0  0
   20.8470   -8.2640    0.0000 C   0  0
   21.5620   -7.8510    0.0000 C   0  0
   21.5620   -7.0260    0.0000 C   0  0
   22.2760   -6.6140    0.0000 C   0  0
   22.2760   -5.7890    0.0000 C   0  0
   21.5620   -5.3760    0.0000 C   0  0
   20.8470   -5.7890    0.0000 C   0  0
   20.1330   -5.3760    0.0000 C   0  0
   20.1330   -4.5510    0.0000 C   0  0
   19.4180   -4.1390    0.0000 C   0  0
   19.4180   -3.3140    0.0000 C   0  0
   20.1330   -2.9010    0.0000 C   0  0
   20.8470   -3.3140    0.0000 C   0  0
   21.5620   -2.9010    0.0000 C   0  0
   22.2760   -3.3140    0.0000 C   0  0
   22.9910   -2.9010    0.0000 C   0  0
   22.9910   -2.0760    0.0000 O   0  0
   31.5640   -0.4260    0.0000 C   0  0
   32.2790   -0.8390    0.0000 C   0  0
   32.2790   -1.6640    0.0000 C   0  0
   32.9930   -2.0760    0.0000 C   0  0
   32.9930   -2.9010    0.0000 C   0  0
   32.2790   -3.3140    0.0000 C   0  0
   31.5640   -2.9010    0.0000 C   0  0
   30.8500   -3.3140    0.0000 C   0  0
   30.1350   -2.9010    0.0000 C   0  0
   29.4210   -3.3140    0.0000 C   0  0
   28.7060   -2.9010    0.0000 C   0  0
   27.9920   -3.3140    0.0000 C   0  0
   27.2780   -2.9010    0.0000 C   0  0
   26.5630   -3.3140    0.0000 C   0  0
   26.5630   -4.1390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07270

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
13955

> <Molecular_Formula>
C35H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.444075

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   25.5250   -4.0340    0.0000 C   0  0
   25.5250   -3.2090    0.0000 C   0  0  1  0  0  0
   24.8110   -2.7960    0.0000 C   0  0
   26.2400   -4.4460    0.0000 O   0  0
   24.0960   -3.2090    0.0000 O   0  0
   26.2400   -2.7960    0.0000 O   0  0
   20.5240   -9.3960    0.0000 C   0  0
   21.2390   -8.9840    0.0000 C   0  0
   21.2390   -8.1590    0.0000 C   0  0
   21.9530   -7.7460    0.0000 C   0  0
   21.9530   -6.9210    0.0000 C   0  0
   22.6680   -6.5090    0.0000 C   0  0
   22.6680   -5.6840    0.0000 C   0  0
   21.9530   -5.2710    0.0000 C   0  0
   21.2390   -5.6840    0.0000 C   0  0
   20.5240   -5.2710    0.0000 C   0  0
   20.5240   -4.4460    0.0000 C   0  0
   19.8100   -4.0340    0.0000 C   0  0
   19.8100   -3.2090    0.0000 C   0  0
   20.5240   -2.7960    0.0000 C   0  0
   21.2390   -3.2090    0.0000 C   0  0
   21.9530   -2.7960    0.0000 C   0  0
   22.6680   -3.2090    0.0000 C   0  0
   23.3820   -2.7960    0.0000 C   0  0
   23.3820   -1.9710    0.0000 O   0  0
   36.9570   -3.2090    0.0000 C   0  0
   36.2420   -2.7960    0.0000 C   0  0
   35.5280   -3.2090    0.0000 C   0  0
   34.8140   -2.7960    0.0000 C   0  0
   34.0990   -3.2090    0.0000 C   0  0
   33.3850   -2.7960    0.0000 C   0  0
   32.6700   -3.2090    0.0000 C   0  0
   31.9560   -2.7960    0.0000 C   0  0
   31.2410   -3.2090    0.0000 C   0  0
   30.5270   -2.7960    0.0000 C   0  0
   29.8120   -3.2090    0.0000 C   0  0
   29.0980   -2.7960    0.0000 C   0  0
   28.3830   -3.2090    0.0000 C   0  0
   27.6690   -2.7960    0.0000 C   0  0
   26.9540   -3.2090    0.0000 C   0  0
   26.9540   -4.0340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/15:0/0:0)

> <Source_Id>
HMDB07271

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13956

> <Molecular_Formula>
C36H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   22.9090   -6.6400    0.0000 C   0  0
   22.9090   -7.4650    0.0000 C   0  0  1  0  0  0
   22.1950   -7.8780    0.0000 C   0  0
   23.6240   -6.2280    0.0000 O   0  0
   21.4800   -7.4650    0.0000 O   0  0
   23.6240   -7.8780    0.0000 O   0  0
   19.3370   -8.7030    0.0000 C   0  0
   18.6220   -9.1150    0.0000 C   0  0
   18.6220   -9.9400    0.0000 C   0  0
   17.9080  -10.3530    0.0000 C   0  0
   17.9080  -11.1780    0.0000 C   0  0
   17.1930  -11.5900    0.0000 C   0  0
   16.4790  -11.1780    0.0000 C   0  0
   16.4790  -10.3530    0.0000 C   0  0
   15.7640   -9.9400    0.0000 C   0  0
   15.7640   -9.1150    0.0000 C   0  0
   16.4790   -8.7030    0.0000 C   0  0
   16.4790   -7.8780    0.0000 C   0  0
   17.1930   -7.4650    0.0000 C   0  0
   17.9080   -7.8780    0.0000 C   0  0
   18.6220   -7.4650    0.0000 C   0  0
   19.3370   -7.8780    0.0000 C   0  0
   20.0510   -7.4650    0.0000 C   0  0
   20.7660   -7.8780    0.0000 C   0  0
   20.7660   -8.7030    0.0000 O   0  0
   35.0550   -7.8780    0.0000 C   0  0
   34.3410   -7.4650    0.0000 C   0  0
   33.6260   -7.8780    0.0000 C   0  0
   32.9120   -7.4650    0.0000 C   0  0
   32.1970   -7.8780    0.0000 C   0  0
   31.4830   -7.4650    0.0000 C   0  0
   30.7680   -7.8780    0.0000 C   0  0
   30.0540   -7.4650    0.0000 C   0  0
   29.3390   -7.8780    0.0000 C   0  0
   28.6250   -7.4650    0.0000 C   0  0
   27.9100   -7.8780    0.0000 C   0  0
   27.1960   -7.4650    0.0000 C   0  0
   26.4820   -7.8780    0.0000 C   0  0
   25.7670   -7.4650    0.0000 C   0  0
   25.0520   -7.8780    0.0000 C   0  0
   24.3380   -7.4650    0.0000 C   0  0
   24.3380   -6.6400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/16:0/0:0)

> <Source_Id>
HMDB07272

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13957

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   24.9950   -3.8440    0.0000 C   0  0
   24.9950   -3.0190    0.0000 C   0  0  1  0  0  0
   24.2810   -2.6060    0.0000 C   0  0
   25.7100   -4.2560    0.0000 O   0  0
   23.5660   -3.0190    0.0000 O   0  0
   25.7100   -2.6060    0.0000 O   0  0
   19.9940   -9.2060    0.0000 C   0  0
   20.7090   -8.7940    0.0000 C   0  0
   20.7090   -7.9690    0.0000 C   0  0
   21.4230   -7.5560    0.0000 C   0  0
   21.4230   -6.7320    0.0000 C   0  0
   22.1380   -6.3190    0.0000 C   0  0
   22.1380   -5.4940    0.0000 C   0  0
   21.4230   -5.0820    0.0000 C   0  0
   20.7090   -5.4940    0.0000 C   0  0
   19.9940   -5.0820    0.0000 C   0  0
   19.9940   -4.2560    0.0000 C   0  0
   19.2800   -3.8440    0.0000 C   0  0
   19.2800   -3.0190    0.0000 C   0  0
   19.9940   -2.6060    0.0000 C   0  0
   20.7090   -3.0190    0.0000 C   0  0
   21.4230   -2.6060    0.0000 C   0  0
   22.1380   -3.0190    0.0000 C   0  0
   22.8520   -2.6060    0.0000 C   0  0
   22.8520   -1.7820    0.0000 O   0  0
   30.7110    1.1060    0.0000 C   0  0
   31.4260    0.6940    0.0000 C   0  0
   31.4260   -0.1320    0.0000 C   0  0
   32.1400   -0.5440    0.0000 C   0  0
   32.1400   -1.3690    0.0000 C   0  0
   32.8550   -1.7820    0.0000 C   0  0
   32.8550   -2.6060    0.0000 C   0  0
   32.1400   -3.0190    0.0000 C   0  0
   31.4260   -2.6060    0.0000 C   0  0
   30.7110   -3.0190    0.0000 C   0  0
   29.9970   -2.6060    0.0000 C   0  0
   29.2820   -3.0190    0.0000 C   0  0
   28.5680   -2.6060    0.0000 C   0  0
   27.8530   -3.0190    0.0000 C   0  0
   27.1390   -2.6060    0.0000 C   0  0
   26.4240   -3.0190    0.0000 C   0  0
   26.4240   -3.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07273

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13958

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   23.1010   -6.9340    0.0000 C   0  0
   23.1010   -7.7580    0.0000 C   0  0  1  0  0  0
   22.3870   -8.1710    0.0000 C   0  0
   23.8160   -6.5210    0.0000 O   0  0
   21.6720   -7.7580    0.0000 O   0  0
   23.8160   -8.1710    0.0000 O   0  0
   19.5290   -8.9960    0.0000 C   0  0
   18.8140   -9.4080    0.0000 C   0  0
   18.8140  -10.2340    0.0000 C   0  0
   18.1000  -10.6460    0.0000 C   0  0
   18.1000  -11.4710    0.0000 C   0  0
   17.3850  -11.8840    0.0000 C   0  0
   16.6710  -11.4710    0.0000 C   0  0
   16.6710  -10.6460    0.0000 C   0  0
   15.9560  -10.2340    0.0000 C   0  0
   15.9560   -9.4080    0.0000 C   0  0
   16.6710   -8.9960    0.0000 C   0  0
   16.6710   -8.1710    0.0000 C   0  0
   17.3850   -7.7580    0.0000 C   0  0
   18.1000   -8.1710    0.0000 C   0  0
   18.8140   -7.7580    0.0000 C   0  0
   19.5290   -8.1710    0.0000 C   0  0
   20.2430   -7.7580    0.0000 C   0  0
   20.9580   -8.1710    0.0000 C   0  0
   20.9580   -8.9960    0.0000 O   0  0
   36.6760   -8.1710    0.0000 C   0  0
   35.9620   -7.7580    0.0000 C   0  0
   35.2470   -8.1710    0.0000 C   0  0
   34.5330   -7.7580    0.0000 C   0  0
   33.8180   -8.1710    0.0000 C   0  0
   33.1040   -7.7580    0.0000 C   0  0
   32.3890   -8.1710    0.0000 C   0  0
   31.6750   -7.7580    0.0000 C   0  0
   30.9600   -8.1710    0.0000 C   0  0
   30.2460   -7.7580    0.0000 C   0  0
   29.5310   -8.1710    0.0000 C   0  0
   28.8170   -7.7580    0.0000 C   0  0
   28.1020   -8.1710    0.0000 C   0  0
   27.3880   -7.7580    0.0000 C   0  0
   26.6730   -8.1710    0.0000 C   0  0
   25.9590   -7.7580    0.0000 C   0  0
   25.2440   -8.1710    0.0000 C   0  0
   24.5300   -7.7580    0.0000 C   0  0
   24.5300   -6.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:0/0:0)

> <Source_Id>
HMDB07274

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13959

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   25.1630   -3.5590    0.0000 C   0  0
   25.1630   -2.7340    0.0000 C   0  0  1  0  0  0
   24.4480   -2.3220    0.0000 C   0  0
   25.8780   -3.9720    0.0000 O   0  0
   23.7340   -2.7340    0.0000 O   0  0
   25.8780   -2.3220    0.0000 O   0  0
   20.1620   -8.9220    0.0000 C   0  0
   20.8760   -8.5090    0.0000 C   0  0
   20.8760   -7.6840    0.0000 C   0  0
   21.5910   -7.2720    0.0000 C   0  0
   21.5910   -6.4470    0.0000 C   0  0
   22.3050   -6.0340    0.0000 C   0  0
   22.3050   -5.2090    0.0000 C   0  0
   21.5910   -4.7970    0.0000 C   0  0
   20.8760   -5.2090    0.0000 C   0  0
   20.1620   -4.7970    0.0000 C   0  0
   20.1620   -3.9720    0.0000 C   0  0
   19.4470   -3.5590    0.0000 C   0  0
   19.4470   -2.7340    0.0000 C   0  0
   20.1620   -2.3220    0.0000 C   0  0
   20.8760   -2.7340    0.0000 C   0  0
   21.5910   -2.3220    0.0000 C   0  0
   22.3050   -2.7340    0.0000 C   0  0
   23.0200   -2.3220    0.0000 C   0  0
   23.0200   -1.4970    0.0000 O   0  0
   32.3080    1.3910    0.0000 C   0  0
   33.0220    0.9780    0.0000 C   0  0
   33.0220    0.1530    0.0000 C   0  0
   33.7370   -0.2590    0.0000 C   0  0
   33.7370   -1.0840    0.0000 C   0  0
   34.4510   -1.4970    0.0000 C   0  0
   34.4510   -2.3220    0.0000 C   0  0
   33.7370   -2.7340    0.0000 C   0  0
   33.0220   -2.3220    0.0000 C   0  0
   32.3080   -2.7340    0.0000 C   0  0
   31.5930   -2.3220    0.0000 C   0  0
   30.8790   -2.7340    0.0000 C   0  0
   30.1640   -2.3220    0.0000 C   0  0
   29.4500   -2.7340    0.0000 C   0  0
   28.7350   -2.3220    0.0000 C   0  0
   28.0210   -2.7340    0.0000 C   0  0
   27.3060   -2.3220    0.0000 C   0  0
   26.5920   -2.7340    0.0000 C   0  0
   26.5920   -3.5590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07275

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13960

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   24.7500   -3.5430    0.0000 C   0  0
   24.7500   -2.7180    0.0000 C   0  0  1  0  0  0
   24.0360   -2.3060    0.0000 C   0  0
   25.4650   -3.9560    0.0000 O   0  0
   23.3220   -2.7180    0.0000 O   0  0
   25.4650   -2.3060    0.0000 O   0  0
   19.7490   -8.9060    0.0000 C   0  0
   20.4640   -8.4930    0.0000 C   0  0
   20.4640   -7.6680    0.0000 C   0  0
   21.1780   -7.2560    0.0000 C   0  0
   21.1780   -6.4310    0.0000 C   0  0
   21.8930   -6.0180    0.0000 C   0  0
   21.8930   -5.1930    0.0000 C   0  0
   21.1780   -4.7810    0.0000 C   0  0
   20.4640   -5.1930    0.0000 C   0  0
   19.7490   -4.7810    0.0000 C   0  0
   19.7490   -3.9560    0.0000 C   0  0
   19.0350   -3.5430    0.0000 C   0  0
   19.0350   -2.7180    0.0000 C   0  0
   19.7490   -2.3060    0.0000 C   0  0
   20.4640   -2.7180    0.0000 C   0  0
   21.1780   -2.3060    0.0000 C   0  0
   21.8930   -2.7180    0.0000 C   0  0
   22.6070   -2.3060    0.0000 C   0  0
   22.6070   -1.4810    0.0000 O   0  0
   29.7520    2.6440    0.0000 C   0  0
   30.4660    2.2320    0.0000 C   0  0
   30.4660    1.4070    0.0000 C   0  0
   31.1810    0.9940    0.0000 C   0  0
   31.1810    0.1690    0.0000 C   0  0
   31.8950   -0.2430    0.0000 C   0  0
   31.8950   -1.0680    0.0000 C   0  0
   32.6100   -1.4810    0.0000 C   0  0
   32.6100   -2.3060    0.0000 C   0  0
   31.8950   -2.7180    0.0000 C   0  0
   31.1810   -2.3060    0.0000 C   0  0
   30.4660   -2.7180    0.0000 C   0  0
   29.7520   -2.3060    0.0000 C   0  0
   29.0370   -2.7180    0.0000 C   0  0
   28.3230   -2.3060    0.0000 C   0  0
   27.6080   -2.7180    0.0000 C   0  0
   26.8940   -2.3060    0.0000 C   0  0
   26.1800   -2.7180    0.0000 C   0  0
   26.1800   -3.5430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07276

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13961

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   23.9260   -2.8770    0.0000 C   0  0
   23.9260   -2.0520    0.0000 C   0  0  1  0  0  0
   23.2110   -1.6390    0.0000 C   0  0
   23.2110   -3.2890    0.0000 O   0  0
   22.4970   -2.0520    0.0000 O   0  0
   24.6400   -1.6390    0.0000 O   0  0
   14.6370   -0.8140    0.0000 C   0  0
   15.3520   -0.4020    0.0000 C   0  0
   15.3520    0.4230    0.0000 C   0  0
   16.0660    0.8360    0.0000 C   0  0
   16.0660    1.6610    0.0000 C   0  0
   16.7810    2.0730    0.0000 C   0  0
   17.4950    1.6610    0.0000 C   0  0
   17.4950    0.8360    0.0000 C   0  0
   16.7810    0.4230    0.0000 C   0  0
   16.7810   -0.4020    0.0000 C   0  0
   17.4950   -0.8140    0.0000 C   0  0
   17.4950   -1.6390    0.0000 C   0  0
   18.2100   -2.0520    0.0000 C   0  0
   18.9240   -1.6390    0.0000 C   0  0
   19.6390   -2.0520    0.0000 C   0  0
   20.3530   -1.6390    0.0000 C   0  0
   21.0680   -2.0520    0.0000 C   0  0
   21.7820   -1.6390    0.0000 C   0  0
   21.7820   -0.8140    0.0000 O   0  0
   34.6430   -4.1140    0.0000 C   0  0
   34.6430   -3.2890    0.0000 C   0  0
   33.9280   -2.8770    0.0000 C   0  0
   33.9280   -2.0520    0.0000 C   0  0
   33.2140   -1.6390    0.0000 C   0  0
   33.2140   -0.8140    0.0000 C   0  0
   32.4990   -0.4020    0.0000 C   0  0
   31.7850   -0.8140    0.0000 C   0  0
   31.0700   -0.4020    0.0000 C   0  0
   30.3560   -0.8140    0.0000 C   0  0
   30.3560   -1.6390    0.0000 C   0  0
   29.6410   -2.0520    0.0000 C   0  0
   28.9270   -1.6390    0.0000 C   0  0
   28.2120   -2.0520    0.0000 C   0  0
   27.4980   -1.6390    0.0000 C   0  0
   26.7830   -2.0520    0.0000 C   0  0
   26.0690   -1.6390    0.0000 C   0  0
   25.3540   -2.0520    0.0000 C   0  0
   25.3540   -2.8770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07277

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13962

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   22.3040   -5.7970    0.0000 C   0  0
   22.3040   -6.6220    0.0000 C   0  0  1  0  0  0
   21.5890   -7.0350    0.0000 C   0  0
   23.0180   -5.3850    0.0000 O   0  0
   20.8750   -6.6220    0.0000 O   0  0
   23.0180   -7.0350    0.0000 O   0  0
   18.7310   -7.8600    0.0000 C   0  0
   18.0170   -8.2720    0.0000 C   0  0
   18.0170   -9.0970    0.0000 C   0  0
   17.3020   -9.5100    0.0000 C   0  0
   17.3020  -10.3350    0.0000 C   0  0
   16.5880  -10.7470    0.0000 C   0  0
   15.8730  -10.3350    0.0000 C   0  0
   15.8730   -9.5100    0.0000 C   0  0
   15.1590   -9.0970    0.0000 C   0  0
   15.1590   -8.2720    0.0000 C   0  0
   15.8730   -7.8600    0.0000 C   0  0
   15.8730   -7.0350    0.0000 C   0  0
   16.5880   -6.6220    0.0000 C   0  0
   17.3020   -7.0350    0.0000 C   0  0
   18.0170   -6.6220    0.0000 C   0  0
   18.7310   -7.0350    0.0000 C   0  0
   19.4460   -6.6220    0.0000 C   0  0
   20.1600   -7.0350    0.0000 C   0  0
   20.1600   -7.8600    0.0000 O   0  0
   25.1610   -5.7970    0.0000 C   0  0
   25.8760   -5.3850    0.0000 C   0  0
   25.8760   -4.5600    0.0000 C   0  0
   26.5900   -4.1470    0.0000 C   0  0
   26.5900   -3.3220    0.0000 C   0  0
   27.3050   -2.9100    0.0000 C   0  0
   28.0190   -3.3220    0.0000 C   0  0
   28.0190   -4.1470    0.0000 C   0  0
   28.7340   -4.5600    0.0000 C   0  0
   28.7340   -5.3850    0.0000 C   0  0
   28.0190   -5.7970    0.0000 C   0  0
   28.0190   -6.6220    0.0000 C   0  0
   27.3050   -7.0350    0.0000 C   0  0
   26.5900   -6.6220    0.0000 C   0  0
   25.8760   -7.0350    0.0000 C   0  0
   25.1610   -6.6220    0.0000 C   0  0
   24.4470   -7.0350    0.0000 C   0  0
   23.7320   -6.6220    0.0000 C   0  0
   23.7320   -5.7970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13963

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   23.4030   -2.6480    0.0000 C   0  0
   23.4030   -1.8230    0.0000 C   0  0  1  0  0  0
   22.6880   -1.4100    0.0000 C   0  0
   22.6880   -3.0600    0.0000 O   0  0
   21.9740   -1.8230    0.0000 O   0  0
   24.1180   -1.4100    0.0000 O   0  0
   14.1150   -0.5850    0.0000 C   0  0
   14.8290   -0.1730    0.0000 C   0  0
   14.8290    0.6520    0.0000 C   0  0
   15.5440    1.0650    0.0000 C   0  0
   15.5440    1.8900    0.0000 C   0  0
   16.2580    2.3020    0.0000 C   0  0
   16.9730    1.8900    0.0000 C   0  0
   16.9730    1.0650    0.0000 C   0  0
   16.2580    0.6520    0.0000 C   0  0
   16.2580   -0.1730    0.0000 C   0  0
   16.9730   -0.5850    0.0000 C   0  0
   16.9730   -1.4100    0.0000 C   0  0
   17.6870   -1.8230    0.0000 C   0  0
   18.4020   -1.4100    0.0000 C   0  0
   19.1160   -1.8230    0.0000 C   0  0
   19.8310   -1.4100    0.0000 C   0  0
   20.5450   -1.8230    0.0000 C   0  0
   21.2600   -1.4100    0.0000 C   0  0
   21.2600   -0.5850    0.0000 O   0  0
   29.1190    2.3020    0.0000 C   0  0
   29.8330    1.8900    0.0000 C   0  0
   30.5480    2.3020    0.0000 C   0  0
   31.2620    1.8900    0.0000 C   0  0
   31.2620    1.0650    0.0000 C   0  0
   31.9770    0.6520    0.0000 C   0  0
   31.9770   -0.1730    0.0000 C   0  0
   31.2620   -0.5850    0.0000 C   0  0
   31.2620   -1.4100    0.0000 C   0  0
   30.5480   -1.8230    0.0000 C   0  0
   29.8330   -1.4100    0.0000 C   0  0
   29.1190   -1.8230    0.0000 C   0  0
   28.4040   -1.4100    0.0000 C   0  0
   27.6900   -1.8230    0.0000 C   0  0
   26.9750   -1.4100    0.0000 C   0  0
   26.2610   -1.8230    0.0000 C   0  0
   25.5460   -1.4100    0.0000 C   0  0
   24.8320   -1.8230    0.0000 C   0  0
   24.8320   -2.6480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07279

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13964

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   22.3040   -5.6610    0.0000 C   0  0
   22.3040   -6.4860    0.0000 C   0  0  1  0  0  0
   21.5890   -6.8980    0.0000 C   0  0
   23.0180   -5.2480    0.0000 O   0  0
   20.8750   -6.4860    0.0000 O   0  0
   23.0180   -6.8980    0.0000 O   0  0
   18.7310   -7.7230    0.0000 C   0  0
   18.0170   -8.1360    0.0000 C   0  0
   18.0170   -8.9610    0.0000 C   0  0
   17.3020   -9.3730    0.0000 C   0  0
   17.3020  -10.1980    0.0000 C   0  0
   16.5880  -10.6110    0.0000 C   0  0
   15.8730  -10.1980    0.0000 C   0  0
   15.8730   -9.3730    0.0000 C   0  0
   15.1590   -8.9610    0.0000 C   0  0
   15.1590   -8.1360    0.0000 C   0  0
   15.8730   -7.7230    0.0000 C   0  0
   15.8730   -6.8980    0.0000 C   0  0
   16.5880   -6.4860    0.0000 C   0  0
   17.3020   -6.8980    0.0000 C   0  0
   18.0170   -6.4860    0.0000 C   0  0
   18.7310   -6.8980    0.0000 C   0  0
   19.4460   -6.4860    0.0000 C   0  0
   20.1600   -6.8980    0.0000 C   0  0
   20.1600   -7.7230    0.0000 O   0  0
   24.4470   -4.4230    0.0000 C   0  0
   25.1610   -4.0110    0.0000 C   0  0
   25.1610   -3.1860    0.0000 C   0  0
   25.8760   -2.7730    0.0000 C   0  0
   26.5900   -3.1860    0.0000 C   0  0
   27.3050   -2.7730    0.0000 C   0  0
   28.0190   -3.1860    0.0000 C   0  0
   28.0190   -4.0110    0.0000 C   0  0
   28.7340   -4.4230    0.0000 C   0  0
   28.7340   -5.2480    0.0000 C   0  0
   28.0190   -5.6610    0.0000 C   0  0
   28.0190   -6.4860    0.0000 C   0  0
   27.3050   -6.8980    0.0000 C   0  0
   26.5900   -6.4860    0.0000 C   0  0
   25.8760   -6.8980    0.0000 C   0  0
   25.1610   -6.4860    0.0000 C   0  0
   24.4470   -6.8980    0.0000 C   0  0
   23.7320   -6.4860    0.0000 C   0  0
   23.7320   -5.6610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07280

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13965

> <Molecular_Formula>
C39H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.459725

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   23.2680   -7.2320    0.0000 C   0  0
   23.2680   -8.0570    0.0000 C   0  0  1  0  0  0
   22.5540   -8.4700    0.0000 C   0  0
   23.9830   -6.8200    0.0000 O   0  0
   21.8400   -8.0570    0.0000 O   0  0
   23.9830   -8.4700    0.0000 O   0  0
   19.6960   -9.2950    0.0000 C   0  0
   18.9820   -9.7070    0.0000 C   0  0
   18.9820  -10.5320    0.0000 C   0  0
   18.2670  -10.9450    0.0000 C   0  0
   18.2670  -11.7700    0.0000 C   0  0
   17.5530  -12.1820    0.0000 C   0  0
   16.8380  -11.7700    0.0000 C   0  0
   16.8380  -10.9450    0.0000 C   0  0
   16.1240  -10.5320    0.0000 C   0  0
   16.1240   -9.7070    0.0000 C   0  0
   16.8380   -9.2950    0.0000 C   0  0
   16.8380   -8.4700    0.0000 C   0  0
   17.5530   -8.0570    0.0000 C   0  0
   18.2670   -8.4700    0.0000 C   0  0
   18.9820   -8.0570    0.0000 C   0  0
   19.6960   -8.4700    0.0000 C   0  0
   20.4110   -8.0570    0.0000 C   0  0
   21.1250   -8.4700    0.0000 C   0  0
   21.1250   -9.2950    0.0000 O   0  0
   38.2720   -8.4700    0.0000 C   0  0
   37.5580   -8.0570    0.0000 C   0  0
   36.8430   -8.4700    0.0000 C   0  0
   36.1290   -8.0570    0.0000 C   0  0
   35.4140   -8.4700    0.0000 C   0  0
   34.7000   -8.0570    0.0000 C   0  0
   33.9860   -8.4700    0.0000 C   0  0
   33.2710   -8.0570    0.0000 C   0  0
   32.5570   -8.4700    0.0000 C   0  0
   31.8420   -8.0570    0.0000 C   0  0
   31.1280   -8.4700    0.0000 C   0  0
   30.4130   -8.0570    0.0000 C   0  0
   29.6990   -8.4700    0.0000 C   0  0
   28.9840   -8.0570    0.0000 C   0  0
   28.2700   -8.4700    0.0000 C   0  0
   27.5550   -8.0570    0.0000 C   0  0
   26.8410   -8.4700    0.0000 C   0  0
   26.1260   -8.0570    0.0000 C   0  0
   25.4120   -8.4700    0.0000 C   0  0
   24.6970   -8.0570    0.0000 C   0  0
   24.6970   -7.2320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:0/0:0)

> <Source_Id>
HMDB07281

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13966

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.9130   -3.2530    0.0000 C   0  0
   24.9130   -2.4280    0.0000 C   0  0  1  0  0  0
   24.1990   -2.0160    0.0000 C   0  0
   25.6280   -3.6660    0.0000 O   0  0
   23.4840   -2.4280    0.0000 O   0  0
   25.6280   -2.0160    0.0000 O   0  0
   19.9120   -8.6160    0.0000 C   0  0
   20.6260   -8.2030    0.0000 C   0  0
   20.6260   -7.3780    0.0000 C   0  0
   21.3410   -6.9660    0.0000 C   0  0
   21.3410   -6.1410    0.0000 C   0  0
   22.0550   -5.7280    0.0000 C   0  0
   22.0550   -4.9030    0.0000 C   0  0
   21.3410   -4.4910    0.0000 C   0  0
   20.6260   -4.9030    0.0000 C   0  0
   19.9120   -4.4910    0.0000 C   0  0
   19.9120   -3.6660    0.0000 C   0  0
   19.1980   -3.2530    0.0000 C   0  0
   19.1980   -2.4280    0.0000 C   0  0
   19.9120   -2.0160    0.0000 C   0  0
   20.6260   -2.4280    0.0000 C   0  0
   21.3410   -2.0160    0.0000 C   0  0
   22.0550   -2.4280    0.0000 C   0  0
   22.7700   -2.0160    0.0000 C   0  0
   22.7700   -1.1910    0.0000 O   0  0
   31.3440    2.9340    0.0000 C   0  0
   32.0580    2.5220    0.0000 C   0  0
   32.0580    1.6970    0.0000 C   0  0
   32.7720    1.2840    0.0000 C   0  0
   32.7720    0.4590    0.0000 C   0  0
   33.4870    0.0470    0.0000 C   0  0
   33.4870   -0.7780    0.0000 C   0  0
   34.2010   -1.1910    0.0000 C   0  0
   34.2010   -2.0160    0.0000 C   0  0
   33.4870   -2.4280    0.0000 C   0  0
   32.7720   -2.0160    0.0000 C   0  0
   32.0580   -2.4280    0.0000 C   0  0
   31.3440   -2.0160    0.0000 C   0  0
   30.6290   -2.4280    0.0000 C   0  0
   29.9150   -2.0160    0.0000 C   0  0
   29.2000   -2.4280    0.0000 C   0  0
   28.4860   -2.0160    0.0000 C   0  0
   27.7710   -2.4280    0.0000 C   0  0
   27.0570   -2.0160    0.0000 C   0  0
   26.3420   -2.4280    0.0000 C   0  0
   26.3420   -3.2530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07282

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13967

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.1230   -2.6150    0.0000 C   0  0
   24.1230   -1.7900    0.0000 C   0  0  1  0  0  0
   23.4090   -1.3770    0.0000 C   0  0
   23.4090   -3.0270    0.0000 O   0  0
   22.6940   -1.7900    0.0000 O   0  0
   24.8380   -1.3770    0.0000 O   0  0
   14.8350   -0.5520    0.0000 C   0  0
   15.5500   -0.1400    0.0000 C   0  0
   15.5500    0.6850    0.0000 C   0  0
   16.2640    1.0980    0.0000 C   0  0
   16.2640    1.9230    0.0000 C   0  0
   16.9790    2.3350    0.0000 C   0  0
   17.6930    1.9230    0.0000 C   0  0
   17.6930    1.0980    0.0000 C   0  0
   16.9790    0.6850    0.0000 C   0  0
   16.9790   -0.1400    0.0000 C   0  0
   17.6930   -0.5520    0.0000 C   0  0
   17.6930   -1.3770    0.0000 C   0  0
   18.4080   -1.7900    0.0000 C   0  0
   19.1220   -1.3770    0.0000 C   0  0
   19.8370   -1.7900    0.0000 C   0  0
   20.5510   -1.3770    0.0000 C   0  0
   21.2660   -1.7900    0.0000 C   0  0
   21.9800   -1.3770    0.0000 C   0  0
   21.9800   -0.5520    0.0000 O   0  0
   36.2690   -3.8520    0.0000 C   0  0
   36.2690   -3.0270    0.0000 C   0  0
   35.5550   -2.6150    0.0000 C   0  0
   35.5550   -1.7900    0.0000 C   0  0
   34.8400   -1.3770    0.0000 C   0  0
   34.8400   -0.5520    0.0000 C   0  0
   34.1260   -0.1400    0.0000 C   0  0
   33.4120   -0.5520    0.0000 C   0  0
   32.6970   -0.1400    0.0000 C   0  0
   31.9830   -0.5520    0.0000 C   0  0
   31.9830   -1.3770    0.0000 C   0  0
   31.2680   -1.7900    0.0000 C   0  0
   30.5540   -1.3770    0.0000 C   0  0
   29.8390   -1.7900    0.0000 C   0  0
   29.1250   -1.3770    0.0000 C   0  0
   28.4100   -1.7900    0.0000 C   0  0
   27.6960   -1.3770    0.0000 C   0  0
   26.9810   -1.7900    0.0000 C   0  0
   26.2670   -1.3770    0.0000 C   0  0
   25.5520   -1.7900    0.0000 C   0  0
   25.5520   -2.6150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07283

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13968

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   21.9640   -2.4410    0.0000 C   0  0
   21.9640   -1.6160    0.0000 C   0  0  1  0  0  0
   21.2500   -1.2040    0.0000 C   0  0
   21.2500   -2.8540    0.0000 O   0  0
   20.5350   -1.6160    0.0000 O   0  0
   22.6790   -1.2040    0.0000 O   0  0
   12.6760   -0.3790    0.0000 C   0  0
   13.3910    0.0340    0.0000 C   0  0
   13.3910    0.8590    0.0000 C   0  0
   14.1050    1.2710    0.0000 C   0  0
   14.1050    2.0960    0.0000 C   0  0
   14.8200    2.5090    0.0000 C   0  0
   15.5340    2.0960    0.0000 C   0  0
   15.5340    1.2710    0.0000 C   0  0
   14.8200    0.8590    0.0000 C   0  0
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   15.5340   -0.3790    0.0000 C   0  0
   15.5340   -1.2040    0.0000 C   0  0
   16.2490   -1.6160    0.0000 C   0  0
   16.9630   -1.2040    0.0000 C   0  0
   17.6780   -1.6160    0.0000 C   0  0
   18.3920   -1.2040    0.0000 C   0  0
   19.1060   -1.6160    0.0000 C   0  0
   19.8210   -1.2040    0.0000 C   0  0
   19.8210   -0.3790    0.0000 O   0  0
   22.6790    6.2210    0.0000 C   0  0
   23.3930    5.8090    0.0000 C   0  0
   23.3930    4.9840    0.0000 C   0  0
   24.1080    4.5710    0.0000 C   0  0
   24.1080    3.7460    0.0000 C   0  0
   24.8220    3.3340    0.0000 C   0  0
   24.8220    2.5090    0.0000 C   0  0
   25.5370    2.0960    0.0000 C   0  0
   26.2510    2.5090    0.0000 C   0  0
   26.9660    2.0960    0.0000 C   0  0
   26.9660    1.2710    0.0000 C   0  0
   27.6800    0.8590    0.0000 C   0  0
   27.6800    0.0340    0.0000 C   0  0
   26.9660   -0.3790    0.0000 C   0  0
   26.9660   -1.2040    0.0000 C   0  0
   26.2510   -1.6160    0.0000 C   0  0
   25.5370   -1.2040    0.0000 C   0  0
   24.8220   -1.6160    0.0000 C   0  0
   24.1080   -1.2040    0.0000 C   0  0
   23.3930   -1.6160    0.0000 C   0  0
   23.3930   -2.4410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07284

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13969

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.5050   -6.1440    0.0000 C   0  0
   22.5050   -6.9690    0.0000 C   0  0  1  0  0  0
   21.7900   -7.3820    0.0000 C   0  0
   23.2190   -5.7320    0.0000 O   0  0
   21.0760   -6.9690    0.0000 O   0  0
   23.2190   -7.3820    0.0000 O   0  0
   18.9330   -8.2070    0.0000 C   0  0
   18.2180   -8.6190    0.0000 C   0  0
   18.2180   -9.4440    0.0000 C   0  0
   17.5040   -9.8570    0.0000 C   0  0
   17.5040  -10.6820    0.0000 C   0  0
   16.7890  -11.0940    0.0000 C   0  0
   16.0750  -10.6820    0.0000 C   0  0
   16.0750   -9.8570    0.0000 C   0  0
   15.3600   -9.4440    0.0000 C   0  0
   15.3600   -8.6190    0.0000 C   0  0
   16.0750   -8.2070    0.0000 C   0  0
   16.0750   -7.3820    0.0000 C   0  0
   16.7890   -6.9690    0.0000 C   0  0
   17.5040   -7.3820    0.0000 C   0  0
   18.2180   -6.9690    0.0000 C   0  0
   18.9330   -7.3820    0.0000 C   0  0
   19.6470   -6.9690    0.0000 C   0  0
   20.3620   -7.3820    0.0000 C   0  0
   20.3620   -8.2070    0.0000 O   0  0
   26.7920   -6.1440    0.0000 C   0  0
   27.5060   -5.7320    0.0000 C   0  0
   27.5060   -4.9070    0.0000 C   0  0
   28.2210   -4.4940    0.0000 C   0  0
   28.2210   -3.6690    0.0000 C   0  0
   28.9350   -3.2570    0.0000 C   0  0
   29.6500   -3.6690    0.0000 C   0  0
   29.6500   -4.4940    0.0000 C   0  0
   30.3640   -4.9070    0.0000 C   0  0
   30.3640   -5.7320    0.0000 C   0  0
   29.6500   -6.1440    0.0000 C   0  0
   29.6500   -6.9690    0.0000 C   0  0
   28.9350   -7.3820    0.0000 C   0  0
   28.2210   -6.9690    0.0000 C   0  0
   27.5060   -7.3820    0.0000 C   0  0
   26.7920   -6.9690    0.0000 C   0  0
   26.0770   -7.3820    0.0000 C   0  0
   25.3630   -6.9690    0.0000 C   0  0
   24.6480   -7.3820    0.0000 C   0  0
   23.9340   -6.9690    0.0000 C   0  0
   23.9340   -6.1440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07285

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13970

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.3590   -2.8210    0.0000 C   0  0
   22.3590   -1.9960    0.0000 C   0  0  1  0  0  0
   21.6450   -1.5840    0.0000 C   0  0
   21.6450   -3.2340    0.0000 O   0  0
   20.9300   -1.9960    0.0000 O   0  0
   23.0740   -1.5840    0.0000 O   0  0
   13.0710   -0.7590    0.0000 C   0  0
   13.7860   -0.3460    0.0000 C   0  0
   13.7860    0.4790    0.0000 C   0  0
   14.5000    0.8910    0.0000 C   0  0
   14.5000    1.7160    0.0000 C   0  0
   15.2150    2.1290    0.0000 C   0  0
   15.9290    1.7160    0.0000 C   0  0
   15.9290    0.8910    0.0000 C   0  0
   15.2150    0.4790    0.0000 C   0  0
   15.2150   -0.3460    0.0000 C   0  0
   15.9290   -0.7590    0.0000 C   0  0
   15.9290   -1.5840    0.0000 C   0  0
   16.6440   -1.9960    0.0000 C   0  0
   17.3580   -1.5840    0.0000 C   0  0
   18.0720   -1.9960    0.0000 C   0  0
   18.7870   -1.5840    0.0000 C   0  0
   19.5010   -1.9960    0.0000 C   0  0
   20.2160   -1.5840    0.0000 C   0  0
   20.2160   -0.7590    0.0000 O   0  0
   26.6460   -0.3460    0.0000 C   0  0
   25.9320   -0.7590    0.0000 C   0  0
   25.2170   -0.3460    0.0000 C   0  0
   25.2170    0.4790    0.0000 C   0  0
   24.5030    0.8910    0.0000 C   0  0
   24.5030    1.7160    0.0000 C   0  0
   25.2170    2.1290    0.0000 C   0  0
   25.9320    1.7160    0.0000 C   0  0
   26.6460    2.1290    0.0000 C   0  0
   27.3610    1.7160    0.0000 C   0  0
   27.3610    0.8910    0.0000 C   0  0
   28.0750    0.4790    0.0000 C   0  0
   28.0750   -0.3460    0.0000 C   0  0
   27.3610   -0.7590    0.0000 C   0  0
   27.3610   -1.5840    0.0000 C   0  0
   26.6460   -1.9960    0.0000 C   0  0
   25.9320   -1.5840    0.0000 C   0  0
   25.2170   -1.9960    0.0000 C   0  0
   24.5030   -1.5840    0.0000 C   0  0
   23.7880   -1.9960    0.0000 C   0  0
   23.7880   -2.8210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07286

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13971

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.5050   -6.0140    0.0000 C   0  0
   22.5050   -6.8390    0.0000 C   0  0  1  0  0  0
   21.7900   -7.2510    0.0000 C   0  0
   23.2190   -5.6010    0.0000 O   0  0
   21.0760   -6.8390    0.0000 O   0  0
   23.2190   -7.2510    0.0000 O   0  0
   18.9330   -8.0760    0.0000 C   0  0
   18.2180   -8.4890    0.0000 C   0  0
   18.2180   -9.3140    0.0000 C   0  0
   17.5040   -9.7260    0.0000 C   0  0
   17.5040  -10.5510    0.0000 C   0  0
   16.7890  -10.9640    0.0000 C   0  0
   16.0750  -10.5510    0.0000 C   0  0
   16.0750   -9.7260    0.0000 C   0  0
   15.3600   -9.3140    0.0000 C   0  0
   15.3600   -8.4890    0.0000 C   0  0
   16.0750   -8.0760    0.0000 C   0  0
   16.0750   -7.2510    0.0000 C   0  0
   16.7890   -6.8390    0.0000 C   0  0
   17.5040   -7.2510    0.0000 C   0  0
   18.2180   -6.8390    0.0000 C   0  0
   18.9330   -7.2510    0.0000 C   0  0
   19.6470   -6.8390    0.0000 C   0  0
   20.3620   -7.2510    0.0000 C   0  0
   20.3620   -8.0760    0.0000 O   0  0
   26.0770   -4.7760    0.0000 C   0  0
   26.7920   -4.3640    0.0000 C   0  0
   26.7920   -3.5390    0.0000 C   0  0
   27.5060   -3.1260    0.0000 C   0  0
   28.2210   -3.5390    0.0000 C   0  0
   28.9350   -3.1260    0.0000 C   0  0
   29.6500   -3.5390    0.0000 C   0  0
   29.6500   -4.3640    0.0000 C   0  0
   30.3640   -4.7760    0.0000 C   0  0
   30.3640   -5.6010    0.0000 C   0  0
   29.6500   -6.0140    0.0000 C   0  0
   29.6500   -6.8390    0.0000 C   0  0
   28.9350   -7.2510    0.0000 C   0  0
   28.2210   -6.8390    0.0000 C   0  0
   27.5060   -7.2510    0.0000 C   0  0
   26.7920   -6.8390    0.0000 C   0  0
   26.0770   -7.2510    0.0000 C   0  0
   25.3630   -6.8390    0.0000 C   0  0
   24.6480   -7.2510    0.0000 C   0  0
   23.9340   -6.8390    0.0000 C   0  0
   23.9340   -6.0140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07287

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13972

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.2540   -2.8910    0.0000 C   0  0
   22.2540   -2.0660    0.0000 C   0  0  1  0  0  0
   21.5400   -1.6530    0.0000 C   0  0
   21.5400   -3.3030    0.0000 O   0  0
   20.8250   -2.0660    0.0000 O   0  0
   22.9680   -1.6530    0.0000 O   0  0
   12.9660   -0.8280    0.0000 C   0  0
   13.6800   -0.4160    0.0000 C   0  0
   13.6800    0.4090    0.0000 C   0  0
   14.3950    0.8220    0.0000 C   0  0
   14.3950    1.6470    0.0000 C   0  0
   15.1090    2.0590    0.0000 C   0  0
   15.8240    1.6470    0.0000 C   0  0
   15.8240    0.8220    0.0000 C   0  0
   15.1090    0.4090    0.0000 C   0  0
   15.1090   -0.4160    0.0000 C   0  0
   15.8240   -0.8280    0.0000 C   0  0
   15.8240   -1.6530    0.0000 C   0  0
   16.5380   -2.0660    0.0000 C   0  0
   17.2530   -1.6530    0.0000 C   0  0
   17.9670   -2.0660    0.0000 C   0  0
   18.6820   -1.6530    0.0000 C   0  0
   19.3960   -2.0660    0.0000 C   0  0
   20.1110   -1.6530    0.0000 C   0  0
   20.1110   -0.8280    0.0000 O   0  0
   25.1120   -0.4160    0.0000 C   0  0
   24.3970   -0.8280    0.0000 C   0  0
   23.6830   -0.4160    0.0000 C   0  0
   23.6830    0.4090    0.0000 C   0  0
   24.3970    0.8220    0.0000 C   0  0
   24.3970    1.6470    0.0000 C   0  0
   25.1120    2.0590    0.0000 C   0  0
   25.8260    1.6470    0.0000 C   0  0
   26.5410    2.0590    0.0000 C   0  0
   27.2550    1.6470    0.0000 C   0  0
   27.2550    0.8220    0.0000 C   0  0
   27.9700    0.4090    0.0000 C   0  0
   27.9700   -0.4160    0.0000 C   0  0
   27.2550   -0.8280    0.0000 C   0  0
   27.2550   -1.6530    0.0000 C   0  0
   26.5410   -2.0660    0.0000 C   0  0
   25.8260   -1.6530    0.0000 C   0  0
   25.1120   -2.0660    0.0000 C   0  0
   24.3970   -1.6530    0.0000 C   0  0
   23.6830   -2.0660    0.0000 C   0  0
   23.6830   -2.8910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07288

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13973

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.4140   -7.5360    0.0000 C   0  0
   23.4140   -8.3610    0.0000 C   0  0  1  0  0  0
   22.7000   -8.7730    0.0000 C   0  0
   24.1290   -7.1230    0.0000 O   0  0
   21.9860   -8.3610    0.0000 O   0  0
   24.1290   -8.7730    0.0000 O   0  0
   19.8420   -9.5980    0.0000 C   0  0
   19.1280  -10.0110    0.0000 C   0  0
   19.1280  -10.8360    0.0000 C   0  0
   18.4130  -11.2480    0.0000 C   0  0
   18.4130  -12.0730    0.0000 C   0  0
   17.6990  -12.4860    0.0000 C   0  0
   16.9840  -12.0730    0.0000 C   0  0
   16.9840  -11.2480    0.0000 C   0  0
   16.2700  -10.8360    0.0000 C   0  0
   16.2700  -10.0110    0.0000 C   0  0
   16.9840   -9.5980    0.0000 C   0  0
   16.9840   -8.7730    0.0000 C   0  0
   17.6990   -8.3610    0.0000 C   0  0
   18.4130   -8.7730    0.0000 C   0  0
   19.1280   -8.3610    0.0000 C   0  0
   19.8420   -8.7730    0.0000 C   0  0
   20.5570   -8.3610    0.0000 C   0  0
   21.2710   -8.7730    0.0000 C   0  0
   21.2710   -9.5980    0.0000 O   0  0
   39.8470   -8.7730    0.0000 C   0  0
   39.1330   -8.3610    0.0000 C   0  0
   38.4180   -8.7730    0.0000 C   0  0
   37.7040   -8.3610    0.0000 C   0  0
   36.9890   -8.7730    0.0000 C   0  0
   36.2750   -8.3610    0.0000 C   0  0
   35.5600   -8.7730    0.0000 C   0  0
   34.8460   -8.3610    0.0000 C   0  0
   34.1320   -8.7730    0.0000 C   0  0
   33.4170   -8.3610    0.0000 C   0  0
   32.7030   -8.7730    0.0000 C   0  0
   31.9880   -8.3610    0.0000 C   0  0
   31.2740   -8.7730    0.0000 C   0  0
   30.5590   -8.3610    0.0000 C   0  0
   29.8450   -8.7730    0.0000 C   0  0
   29.1300   -8.3610    0.0000 C   0  0
   28.4160   -8.7730    0.0000 C   0  0
   27.7010   -8.3610    0.0000 C   0  0
   26.9870   -8.7730    0.0000 C   0  0
   26.2720   -8.3610    0.0000 C   0  0
   25.5580   -8.7730    0.0000 C   0  0
   24.8430   -8.3610    0.0000 C   0  0
   24.8430   -7.5360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:0/0:0)

> <Source_Id>
HMDB07289

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13974

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.0550   -2.9580    0.0000 C   0  0
   25.0550   -2.1330    0.0000 C   0  0  1  0  0  0
   24.3400   -1.7200    0.0000 C   0  0
   25.7690   -3.3700    0.0000 O   0  0
   23.6260   -2.1330    0.0000 O   0  0
   25.7690   -1.7200    0.0000 O   0  0
   20.0540   -8.3200    0.0000 C   0  0
   20.7680   -7.9080    0.0000 C   0  0
   20.7680   -7.0830    0.0000 C   0  0
   21.4830   -6.6700    0.0000 C   0  0
   21.4830   -5.8450    0.0000 C   0  0
   22.1970   -5.4330    0.0000 C   0  0
   22.1970   -4.6080    0.0000 C   0  0
   21.4830   -4.1950    0.0000 C   0  0
   20.7680   -4.6080    0.0000 C   0  0
   20.0540   -4.1950    0.0000 C   0  0
   20.0540   -3.3700    0.0000 C   0  0
   19.3390   -2.9580    0.0000 C   0  0
   19.3390   -2.1330    0.0000 C   0  0
   20.0540   -1.7200    0.0000 C   0  0
   20.7680   -2.1330    0.0000 C   0  0
   21.4830   -1.7200    0.0000 C   0  0
   22.1970   -2.1330    0.0000 C   0  0
   22.9120   -1.7200    0.0000 C   0  0
   22.9120   -0.8950    0.0000 O   0  0
   32.9140    3.2300    0.0000 C   0  0
   33.6290    2.8170    0.0000 C   0  0
   33.6290    1.9920    0.0000 C   0  0
   34.3430    1.5800    0.0000 C   0  0
   34.3430    0.7550    0.0000 C   0  0
   35.0580    0.3420    0.0000 C   0  0
   35.0580   -0.4830    0.0000 C   0  0
   35.7720   -0.8950    0.0000 C   0  0
   35.7720   -1.7200    0.0000 C   0  0
   35.0580   -2.1330    0.0000 C   0  0
   34.3430   -1.7200    0.0000 C   0  0
   33.6290   -2.1330    0.0000 C   0  0
   32.9140   -1.7200    0.0000 C   0  0
   32.2000   -2.1330    0.0000 C   0  0
   31.4850   -1.7200    0.0000 C   0  0
   30.7710   -2.1330    0.0000 C   0  0
   30.0560   -1.7200    0.0000 C   0  0
   29.3420   -2.1330    0.0000 C   0  0
   28.6270   -1.7200    0.0000 C   0  0
   27.9130   -2.1330    0.0000 C   0  0
   27.1980   -1.7200    0.0000 C   0  0
   26.4840   -2.1330    0.0000 C   0  0
   26.4840   -2.9580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13975

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   24.2970   -2.3450    0.0000 C   0  0
   24.2970   -1.5200    0.0000 C   0  0  1  0  0  0
   23.5830   -1.1080    0.0000 C   0  0
   23.5830   -2.7580    0.0000 O   0  0
   22.8680   -1.5200    0.0000 O   0  0
   25.0120   -1.1080    0.0000 O   0  0
   15.0090   -0.2830    0.0000 C   0  0
   15.7240    0.1300    0.0000 C   0  0
   15.7240    0.9550    0.0000 C   0  0
   16.4380    1.3670    0.0000 C   0  0
   16.4380    2.1920    0.0000 C   0  0
   17.1530    2.6050    0.0000 C   0  0
   17.8670    2.1920    0.0000 C   0  0
   17.8670    1.3670    0.0000 C   0  0
   17.1530    0.9550    0.0000 C   0  0
   17.1530    0.1300    0.0000 C   0  0
   17.8670   -0.2830    0.0000 C   0  0
   17.8670   -1.1080    0.0000 C   0  0
   18.5820   -1.5200    0.0000 C   0  0
   19.2960   -1.1080    0.0000 C   0  0
   20.0100   -1.5200    0.0000 C   0  0
   20.7250   -1.1080    0.0000 C   0  0
   21.4390   -1.5200    0.0000 C   0  0
   22.1540   -1.1080    0.0000 C   0  0
   22.1540   -0.2830    0.0000 O   0  0
   37.8720   -3.5830    0.0000 C   0  0
   37.8720   -2.7580    0.0000 C   0  0
   37.1580   -2.3450    0.0000 C   0  0
   37.1580   -1.5200    0.0000 C   0  0
   36.4430   -1.1080    0.0000 C   0  0
   36.4430   -0.2830    0.0000 C   0  0
   35.7290    0.1300    0.0000 C   0  0
   35.0140   -0.2830    0.0000 C   0  0
   34.3000    0.1300    0.0000 C   0  0
   33.5850   -0.2830    0.0000 C   0  0
   33.5850   -1.1080    0.0000 C   0  0
   32.8710   -1.5200    0.0000 C   0  0
   32.1560   -1.1080    0.0000 C   0  0
   31.4420   -1.5200    0.0000 C   0  0
   30.7280   -1.1080    0.0000 C   0  0
   30.0130   -1.5200    0.0000 C   0  0
   29.2990   -1.1080    0.0000 C   0  0
   28.5840   -1.5200    0.0000 C   0  0
   27.8700   -1.1080    0.0000 C   0  0
   27.1550   -1.5200    0.0000 C   0  0
   26.4410   -1.1080    0.0000 C   0  0
   25.7260   -1.5200    0.0000 C   0  0
   25.7260   -2.3450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07291

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13976

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   22.6050   -2.5430    0.0000 C   0  0
   22.6050   -1.7180    0.0000 C   0  0  1  0  0  0
   21.8910   -1.3060    0.0000 C   0  0
   21.8910   -2.9560    0.0000 O   0  0
   21.1760   -1.7180    0.0000 O   0  0
   23.3200   -1.3060    0.0000 O   0  0
   13.3170   -0.4810    0.0000 C   0  0
   14.0320   -0.0680    0.0000 C   0  0
   14.0320    0.7570    0.0000 C   0  0
   14.7460    1.1690    0.0000 C   0  0
   14.7460    1.9940    0.0000 C   0  0
   15.4600    2.4070    0.0000 C   0  0
   16.1750    1.9940    0.0000 C   0  0
   16.1750    1.1690    0.0000 C   0  0
   15.4600    0.7570    0.0000 C   0  0
   15.4600   -0.0680    0.0000 C   0  0
   16.1750   -0.4810    0.0000 C   0  0
   16.1750   -1.3060    0.0000 C   0  0
   16.8890   -1.7180    0.0000 C   0  0
   17.6040   -1.3060    0.0000 C   0  0
   18.3180   -1.7180    0.0000 C   0  0
   19.0330   -1.3060    0.0000 C   0  0
   19.7470   -1.7180    0.0000 C   0  0
   20.4620   -1.3060    0.0000 C   0  0
   20.4620   -0.4810    0.0000 O   0  0
   28.3210   -0.0680    0.0000 C   0  0
   27.6060   -0.4810    0.0000 C   0  0
   26.8920   -0.0680    0.0000 C   0  0
   26.8920    0.7570    0.0000 C   0  0
   26.1780    1.1690    0.0000 C   0  0
   26.1780    1.9940    0.0000 C   0  0
   26.8920    2.4070    0.0000 C   0  0
   27.6060    1.9940    0.0000 C   0  0
   28.3210    2.4070    0.0000 C   0  0
   29.0350    1.9940    0.0000 C   0  0
   29.0350    1.1690    0.0000 C   0  0
   29.7500    0.7570    0.0000 C   0  0
   29.7500   -0.0680    0.0000 C   0  0
   29.0350   -0.4810    0.0000 C   0  0
   29.0350   -1.3060    0.0000 C   0  0
   28.3210   -1.7180    0.0000 C   0  0
   27.6060   -1.3060    0.0000 C   0  0
   26.8920   -1.7180    0.0000 C   0  0
   26.1780   -1.3060    0.0000 C   0  0
   25.4630   -1.7180    0.0000 C   0  0
   24.7490   -1.3060    0.0000 C   0  0
   24.0340   -1.7180    0.0000 C   0  0
   24.0340   -2.5430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07292

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13977

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.3180   -4.9670    0.0000 C   0  0
   21.3180   -5.7920    0.0000 C   0  0  1  0  0  0
   20.6040   -6.2050    0.0000 C   0  0
   22.0330   -4.5550    0.0000 O   0  0
   19.8890   -5.7920    0.0000 O   0  0
   22.0330   -6.2050    0.0000 O   0  0
   17.7460   -7.0300    0.0000 C   0  0
   17.0320   -7.4420    0.0000 C   0  0
   17.0320   -8.2670    0.0000 C   0  0
   16.3170   -8.6800    0.0000 C   0  0
   16.3170   -9.5050    0.0000 C   0  0
   15.6020   -9.9170    0.0000 C   0  0
   14.8880   -9.5050    0.0000 C   0  0
   14.8880   -8.6800    0.0000 C   0  0
   14.1740   -8.2670    0.0000 C   0  0
   14.1740   -7.4420    0.0000 C   0  0
   14.8880   -7.0300    0.0000 C   0  0
   14.8880   -6.2050    0.0000 C   0  0
   15.6020   -5.7920    0.0000 C   0  0
   16.3170   -6.2050    0.0000 C   0  0
   17.0320   -5.7920    0.0000 C   0  0
   17.7460   -6.2050    0.0000 C   0  0
   18.4600   -5.7920    0.0000 C   0  0
   19.1750   -6.2050    0.0000 C   0  0
   19.1750   -7.0300    0.0000 O   0  0
   19.8890   -0.0170    0.0000 C   0  0
   19.8890   -0.8420    0.0000 C   0  0
   20.6040   -1.2550    0.0000 C   0  0
   20.6040   -2.0800    0.0000 C   0  0
   21.3180   -2.4920    0.0000 C   0  0
   21.3180   -3.3170    0.0000 C   0  0
   22.0330   -3.7300    0.0000 C   0  0
   22.7470   -3.3170    0.0000 C   0  0
   22.7470   -2.4920    0.0000 C   0  0
   23.4620   -2.0800    0.0000 C   0  0
   24.1760   -2.4920    0.0000 C   0  0
   24.8910   -2.0800    0.0000 C   0  0
   25.6050   -2.4920    0.0000 C   0  0
   25.6050   -3.3170    0.0000 C   0  0
   26.3200   -3.7300    0.0000 C   0  0
   26.3200   -4.5550    0.0000 C   0  0
   25.6050   -4.9670    0.0000 C   0  0
   25.6050   -5.7920    0.0000 C   0  0
   24.8910   -6.2050    0.0000 C   0  0
   24.1760   -5.7920    0.0000 C   0  0
   23.4620   -6.2050    0.0000 C   0  0
   22.7470   -5.7920    0.0000 C   0  0
   22.7470   -4.9670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07293

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13978

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   22.5040   -2.6100    0.0000 C   0  0
   22.5040   -1.7850    0.0000 C   0  0  1  0  0  0
   21.7900   -1.3720    0.0000 C   0  0
   21.7900   -3.0220    0.0000 O   0  0
   21.0750   -1.7850    0.0000 O   0  0
   23.2190   -1.3720    0.0000 O   0  0
   13.2160   -0.5480    0.0000 C   0  0
   13.9300   -0.1350    0.0000 C   0  0
   13.9300    0.6900    0.0000 C   0  0
   14.6450    1.1020    0.0000 C   0  0
   14.6450    1.9280    0.0000 C   0  0
   15.3600    2.3400    0.0000 C   0  0
   16.0740    1.9280    0.0000 C   0  0
   16.0740    1.1020    0.0000 C   0  0
   15.3600    0.6900    0.0000 C   0  0
   15.3600   -0.1350    0.0000 C   0  0
   16.0740   -0.5480    0.0000 C   0  0
   16.0740   -1.3720    0.0000 C   0  0
   16.7880   -1.7850    0.0000 C   0  0
   17.5030   -1.3720    0.0000 C   0  0
   18.2170   -1.7850    0.0000 C   0  0
   18.9320   -1.3720    0.0000 C   0  0
   19.6460   -1.7850    0.0000 C   0  0
   20.3610   -1.3720    0.0000 C   0  0
   20.3610   -0.5480    0.0000 O   0  0
   26.7910   -0.1350    0.0000 C   0  0
   26.0760   -0.5480    0.0000 C   0  0
   25.3620   -0.1350    0.0000 C   0  0
   25.3620    0.6900    0.0000 C   0  0
   26.0760    1.1020    0.0000 C   0  0
   26.0760    1.9280    0.0000 C   0  0
   26.7910    2.3400    0.0000 C   0  0
   27.5060    1.9280    0.0000 C   0  0
   28.2200    2.3400    0.0000 C   0  0
   28.9340    1.9280    0.0000 C   0  0
   28.9340    1.1020    0.0000 C   0  0
   29.6490    0.6900    0.0000 C   0  0
   29.6490   -0.1350    0.0000 C   0  0
   28.9340   -0.5480    0.0000 C   0  0
   28.9340   -1.3720    0.0000 C   0  0
   28.2200   -1.7850    0.0000 C   0  0
   27.5060   -1.3720    0.0000 C   0  0
   26.7910   -1.7850    0.0000 C   0  0
   26.0760   -1.3720    0.0000 C   0  0
   25.3620   -1.7850    0.0000 C   0  0
   24.6480   -1.3720    0.0000 C   0  0
   23.9330   -1.7850    0.0000 C   0  0
   23.9330   -2.6100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07294

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13979

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.4190   -5.0170    0.0000 C   0  0
   21.4190   -5.8420    0.0000 C   0  0  1  0  0  0
   20.7050   -6.2550    0.0000 C   0  0
   22.1340   -4.6050    0.0000 O   0  0
   19.9900   -5.8420    0.0000 O   0  0
   22.1340   -6.2550    0.0000 O   0  0
   17.8470   -7.0800    0.0000 C   0  0
   17.1320   -7.4920    0.0000 C   0  0
   17.1320   -8.3170    0.0000 C   0  0
   16.4180   -8.7300    0.0000 C   0  0
   16.4180   -9.5550    0.0000 C   0  0
   15.7040   -9.9670    0.0000 C   0  0
   14.9890   -9.5550    0.0000 C   0  0
   14.9890   -8.7300    0.0000 C   0  0
   14.2750   -8.3170    0.0000 C   0  0
   14.2750   -7.4920    0.0000 C   0  0
   14.9890   -7.0800    0.0000 C   0  0
   14.9890   -6.2550    0.0000 C   0  0
   15.7040   -5.8420    0.0000 C   0  0
   16.4180   -6.2550    0.0000 C   0  0
   17.1320   -5.8420    0.0000 C   0  0
   17.8470   -6.2550    0.0000 C   0  0
   18.5610   -5.8420    0.0000 C   0  0
   19.2760   -6.2550    0.0000 C   0  0
   19.2760   -7.0800    0.0000 O   0  0
   21.4190   -0.0670    0.0000 C   0  0
   21.4190   -0.8920    0.0000 C   0  0
   22.1340   -1.3050    0.0000 C   0  0
   22.1340   -2.1300    0.0000 C   0  0
   21.4190   -2.5420    0.0000 C   0  0
   21.4190   -3.3670    0.0000 C   0  0
   22.1340   -3.7800    0.0000 C   0  0
   22.8480   -3.3670    0.0000 C   0  0
   22.8480   -2.5420    0.0000 C   0  0
   23.5630   -2.1300    0.0000 C   0  0
   24.2770   -2.5420    0.0000 C   0  0
   24.9920   -2.1300    0.0000 C   0  0
   25.7060   -2.5420    0.0000 C   0  0
   25.7060   -3.3670    0.0000 C   0  0
   26.4210   -3.7800    0.0000 C   0  0
   26.4210   -4.6050    0.0000 C   0  0
   25.7060   -5.0170    0.0000 C   0  0
   25.7060   -5.8420    0.0000 C   0  0
   24.9920   -6.2550    0.0000 C   0  0
   24.2770   -5.8420    0.0000 C   0  0
   23.5630   -6.2550    0.0000 C   0  0
   22.8480   -5.8420    0.0000 C   0  0
   22.8480   -5.0170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07295

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13980

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.5420   -7.8440    0.0000 C   0  0
   23.5420   -8.6680    0.0000 C   0  0  1  0  0  0
   22.8270   -9.0810    0.0000 C   0  0
   24.2560   -7.4310    0.0000 O   0  0
   22.1120   -8.6680    0.0000 O   0  0
   24.2560   -9.0810    0.0000 O   0  0
   19.9690   -9.9060    0.0000 C   0  0
   19.2550  -10.3180    0.0000 C   0  0
   19.2550  -11.1440    0.0000 C   0  0
   18.5400  -11.5560    0.0000 C   0  0
   18.5400  -12.3810    0.0000 C   0  0
   17.8260  -12.7940    0.0000 C   0  0
   17.1110  -12.3810    0.0000 C   0  0
   17.1110  -11.5560    0.0000 C   0  0
   16.3970  -11.1440    0.0000 C   0  0
   16.3970  -10.3180    0.0000 C   0  0
   17.1110   -9.9060    0.0000 C   0  0
   17.1110   -9.0810    0.0000 C   0  0
   17.8260   -8.6680    0.0000 C   0  0
   18.5400   -9.0810    0.0000 C   0  0
   19.2550   -8.6680    0.0000 C   0  0
   19.9690   -9.0810    0.0000 C   0  0
   20.6840   -8.6680    0.0000 C   0  0
   21.3980   -9.0810    0.0000 C   0  0
   21.3980   -9.9060    0.0000 O   0  0
   41.4030   -9.0810    0.0000 C   0  0
   40.6890   -8.6680    0.0000 C   0  0
   39.9740   -9.0810    0.0000 C   0  0
   39.2600   -8.6680    0.0000 C   0  0
   38.5450   -9.0810    0.0000 C   0  0
   37.8310   -8.6680    0.0000 C   0  0
   37.1160   -9.0810    0.0000 C   0  0
   36.4020   -8.6680    0.0000 C   0  0
   35.6880   -9.0810    0.0000 C   0  0
   34.9730   -8.6680    0.0000 C   0  0
   34.2580   -9.0810    0.0000 C   0  0
   33.5440   -8.6680    0.0000 C   0  0
   32.8300   -9.0810    0.0000 C   0  0
   32.1150   -8.6680    0.0000 C   0  0
   31.4010   -9.0810    0.0000 C   0  0
   30.6860   -8.6680    0.0000 C   0  0
   29.9720   -9.0810    0.0000 C   0  0
   29.2570   -8.6680    0.0000 C   0  0
   28.5430   -9.0810    0.0000 C   0  0
   27.8280   -8.6680    0.0000 C   0  0
   27.1140   -9.0810    0.0000 C   0  0
   26.3990   -8.6680    0.0000 C   0  0
   25.6850   -9.0810    0.0000 C   0  0
   24.9700   -8.6680    0.0000 C   0  0
   24.9700   -7.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/24:0/0:0)

> <Source_Id>
HMDB07296

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13981

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   24.8630   -1.4660    0.0000 C   0  0
   24.8630   -0.6420    0.0000 C   0  0  1  0  0  0
   24.1480   -0.2290    0.0000 C   0  0
   24.1480   -1.8790    0.0000 O   0  0
   23.4340   -0.6420    0.0000 O   0  0
   25.5770   -0.2290    0.0000 O   0  0
   22.7190    3.0710    0.0000 C   0  0
   22.0050    3.4840    0.0000 C   0  0
   21.2900    3.0710    0.0000 C   0  0
   20.5760    3.4840    0.0000 C   0  0
   19.8610    3.0710    0.0000 C   0  0
   19.1470    3.4840    0.0000 C   0  0
   18.4320    3.0710    0.0000 C   0  0
   18.4320    2.2460    0.0000 C   0  0
   17.7180    1.8340    0.0000 C   0  0
   17.7180    1.0080    0.0000 C   0  0
   18.4320    0.5960    0.0000 C   0  0
   18.4320   -0.2290    0.0000 C   0  0
   19.1470   -0.6420    0.0000 C   0  0
   19.8610   -0.2290    0.0000 C   0  0
   20.5760   -0.6420    0.0000 C   0  0
   21.2900   -0.2290    0.0000 C   0  0
   22.0050   -0.6420    0.0000 C   0  0
   22.7190   -0.2290    0.0000 C   0  0
   22.7190    0.5960    0.0000 O   0  0
   42.0100    1.0080    0.0000 C   0  0
   41.2950    0.5960    0.0000 C   0  0
   40.5810    1.0080    0.0000 C   0  0
   39.8660    0.5960    0.0000 C   0  0
   39.1520    1.0080    0.0000 C   0  0
   38.4380    0.5960    0.0000 C   0  0
   37.7230    1.0080    0.0000 C   0  0
   37.0090    0.5960    0.0000 C   0  0
   37.0090   -0.2290    0.0000 C   0  0
   36.2940   -0.6420    0.0000 C   0  0
   35.5800   -0.2290    0.0000 C   0  0
   34.8650   -0.6420    0.0000 C   0  0
   34.1510   -0.2290    0.0000 C   0  0
   33.4360   -0.6420    0.0000 C   0  0
   32.7220   -0.2290    0.0000 C   0  0
   32.0070   -0.6420    0.0000 C   0  0
   31.2930   -0.2290    0.0000 C   0  0
   30.5780   -0.6420    0.0000 C   0  0
   29.8640   -0.2290    0.0000 C   0  0
   29.1490   -0.6420    0.0000 C   0  0
   28.4350   -0.2290    0.0000 C   0  0
   27.7200   -0.6420    0.0000 C   0  0
   27.0060   -0.2290    0.0000 C   0  0
   26.2920   -0.6420    0.0000 C   0  0
   26.2920   -1.4660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:3(6Z,9Z,12Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07297

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(6Z,9Z,12Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
13982

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   28.0220   -7.5080    0.0000 C   0  0
   28.0220   -8.3330    0.0000 C   0  0  1  0  0  0
   27.3080   -8.7460    0.0000 C   0  0
   28.7360   -7.0960    0.0000 O   0  0
   26.5930   -8.3330    0.0000 O   0  0
   28.7360   -8.7460    0.0000 O   0  0
   24.4500   -9.5700    0.0000 C   0  0
   23.7350   -9.9830    0.0000 C   0  0
   23.7350  -10.8080    0.0000 C   0  0
   23.0210  -11.2200    0.0000 C   0  0
   22.3060  -10.8080    0.0000 C   0  0
   21.5920  -11.2200    0.0000 C   0  0
   20.8770  -10.8080    0.0000 C   0  0
   20.8770   -9.9830    0.0000 C   0  0
   20.1630   -9.5700    0.0000 C   0  0
   20.1630   -8.7460    0.0000 C   0  0
   20.8770   -8.3330    0.0000 C   0  0
   21.5920   -8.7460    0.0000 C   0  0
   22.3060   -8.3330    0.0000 C   0  0
   23.0210   -8.7460    0.0000 C   0  0
   23.7350   -8.3330    0.0000 C   0  0
   24.4500   -8.7460    0.0000 C   0  0
   25.1640   -8.3330    0.0000 C   0  0
   25.8790   -8.7460    0.0000 C   0  0
   25.8790   -9.5700    0.0000 O   0  0
   38.7390   -8.7460    0.0000 C   0  0
   38.0250   -8.3330    0.0000 C   0  0
   37.3100   -8.7460    0.0000 C   0  0
   36.5960   -8.3330    0.0000 C   0  0
   35.8810   -8.7460    0.0000 C   0  0
   35.1670   -8.3330    0.0000 C   0  0
   34.4520   -8.7460    0.0000 C   0  0
   33.7380   -8.3330    0.0000 C   0  0
   33.0230   -8.7460    0.0000 C   0  0
   32.3090   -8.3330    0.0000 C   0  0
   31.5940   -8.7460    0.0000 C   0  0
   30.8800   -8.3330    0.0000 C   0  0
   30.1650   -8.7460    0.0000 C   0  0
   29.4510   -8.3330    0.0000 C   0  0
   29.4510   -7.5080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/14:0/0:0)

> <Source_Id>
HMDB07298

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13983

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   26.5930   -3.5340    0.0000 C   0  0
   26.5930   -2.7090    0.0000 C   0  0  1  0  0  0
   25.8790   -2.2960    0.0000 C   0  0
   27.3080   -3.9460    0.0000 O   0  0
   25.1640   -2.7090    0.0000 O   0  0
   27.3080   -2.2960    0.0000 O   0  0
   20.1630   -6.4210    0.0000 C   0  0
   19.4480   -6.0090    0.0000 C   0  0
   18.7340   -6.4210    0.0000 C   0  0
   18.0200   -6.0090    0.0000 C   0  0
   18.0200   -5.1840    0.0000 C   0  0
   17.3050   -4.7710    0.0000 C   0  0
   17.3050   -3.9460    0.0000 C   0  0
   18.0200   -3.5340    0.0000 C   0  0
   18.0200   -2.7090    0.0000 C   0  0
   18.7340   -2.2960    0.0000 C   0  0
   19.4480   -2.7090    0.0000 C   0  0
   20.1630   -2.2960    0.0000 C   0  0
   20.8770   -2.7090    0.0000 C   0  0
   21.5920   -2.2960    0.0000 C   0  0
   22.3060   -2.7090    0.0000 C   0  0
   23.0210   -2.2960    0.0000 C   0  0
   23.7350   -2.7090    0.0000 C   0  0
   24.4500   -2.2960    0.0000 C   0  0
   24.4500   -1.4710    0.0000 O   0  0
   33.0230    0.1790    0.0000 C   0  0
   33.7380   -0.2340    0.0000 C   0  0
   33.7380   -1.0590    0.0000 C   0  0
   34.4520   -1.4710    0.0000 C   0  0
   34.4520   -2.2960    0.0000 C   0  0
   33.7380   -2.7090    0.0000 C   0  0
   33.0230   -2.2960    0.0000 C   0  0
   32.3090   -2.7090    0.0000 C   0  0
   31.5940   -2.2960    0.0000 C   0  0
   30.8800   -2.7090    0.0000 C   0  0
   30.1660   -2.2960    0.0000 C   0  0
   29.4510   -2.7090    0.0000 C   0  0
   28.7370   -2.2960    0.0000 C   0  0
   28.0220   -2.7090    0.0000 C   0  0
   28.0220   -3.5340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07299

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13984

> <Molecular_Formula>
C35H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.444075

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   27.0130   -3.4260    0.0000 C   0  0
   27.0130   -2.6010    0.0000 C   0  0  1  0  0  0
   26.2990   -2.1880    0.0000 C   0  0
   27.7280   -3.8380    0.0000 O   0  0
   25.5840   -2.6010    0.0000 O   0  0
   27.7280   -2.1880    0.0000 O   0  0
   20.5830   -6.3140    0.0000 C   0  0
   19.8690   -5.9010    0.0000 C   0  0
   19.1540   -6.3140    0.0000 C   0  0
   18.4400   -5.9010    0.0000 C   0  0
   18.4400   -5.0760    0.0000 C   0  0
   17.7250   -4.6640    0.0000 C   0  0
   17.7250   -3.8380    0.0000 C   0  0
   18.4400   -3.4260    0.0000 C   0  0
   18.4400   -2.6010    0.0000 C   0  0
   19.1540   -2.1880    0.0000 C   0  0
   19.8690   -2.6010    0.0000 C   0  0
   20.5830   -2.1880    0.0000 C   0  0
   21.2980   -2.6010    0.0000 C   0  0
   22.0120   -2.1880    0.0000 C   0  0
   22.7260   -2.6010    0.0000 C   0  0
   23.4410   -2.1880    0.0000 C   0  0
   24.1550   -2.6010    0.0000 C   0  0
   24.8700   -2.1880    0.0000 C   0  0
   24.8700   -1.3640    0.0000 O   0  0
   38.4450   -2.6010    0.0000 C   0  0
   37.7300   -2.1880    0.0000 C   0  0
   37.0160   -2.6010    0.0000 C   0  0
   36.3010   -2.1880    0.0000 C   0  0
   35.5870   -2.6010    0.0000 C   0  0
   34.8720   -2.1880    0.0000 C   0  0
   34.1580   -2.6010    0.0000 C   0  0
   33.4440   -2.1880    0.0000 C   0  0
   32.7290   -2.6010    0.0000 C   0  0
   32.0150   -2.1880    0.0000 C   0  0
   31.3000   -2.6010    0.0000 C   0  0
   30.5860   -2.1880    0.0000 C   0  0
   29.8710   -2.6010    0.0000 C   0  0
   29.1570   -2.1880    0.0000 C   0  0
   28.4420   -2.6010    0.0000 C   0  0
   28.4420   -3.4260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/15:0/0:0)

> <Source_Id>
HMDB07300

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13985

> <Molecular_Formula>
C36H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   28.2420   -7.8080    0.0000 C   0  0
   28.2420   -8.6330    0.0000 C   0  0  1  0  0  0
   27.5280   -9.0450    0.0000 C   0  0
   28.9560   -7.3950    0.0000 O   0  0
   26.8130   -8.6330    0.0000 O   0  0
   28.9560   -9.0450    0.0000 O   0  0
   24.6700   -9.8700    0.0000 C   0  0
   23.9550  -10.2830    0.0000 C   0  0
   23.9550  -11.1080    0.0000 C   0  0
   23.2410  -11.5200    0.0000 C   0  0
   22.5260  -11.1080    0.0000 C   0  0
   21.8120  -11.5200    0.0000 C   0  0
   21.0970  -11.1080    0.0000 C   0  0
   21.0970  -10.2830    0.0000 C   0  0
   20.3830   -9.8700    0.0000 C   0  0
   20.3830   -9.0450    0.0000 C   0  0
   21.0970   -8.6330    0.0000 C   0  0
   21.8120   -9.0450    0.0000 C   0  0
   22.5260   -8.6330    0.0000 C   0  0
   23.2410   -9.0450    0.0000 C   0  0
   23.9550   -8.6330    0.0000 C   0  0
   24.6700   -9.0450    0.0000 C   0  0
   25.3840   -8.6330    0.0000 C   0  0
   26.0990   -9.0450    0.0000 C   0  0
   26.0990   -9.8700    0.0000 O   0  0
   40.3880   -9.0450    0.0000 C   0  0
   39.6740   -8.6330    0.0000 C   0  0
   38.9590   -9.0450    0.0000 C   0  0
   38.2450   -8.6330    0.0000 C   0  0
   37.5300   -9.0450    0.0000 C   0  0
   36.8160   -8.6330    0.0000 C   0  0
   36.1010   -9.0450    0.0000 C   0  0
   35.3870   -8.6330    0.0000 C   0  0
   34.6720   -9.0450    0.0000 C   0  0
   33.9580   -8.6330    0.0000 C   0  0
   33.2430   -9.0450    0.0000 C   0  0
   32.5290   -8.6330    0.0000 C   0  0
   31.8140   -9.0450    0.0000 C   0  0
   31.1000   -8.6330    0.0000 C   0  0
   30.3850   -9.0450    0.0000 C   0  0
   29.6710   -8.6330    0.0000 C   0  0
   29.6710   -7.8080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/16:0/0:0)

> <Source_Id>
HMDB07301

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13986

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   26.5110   -3.2340    0.0000 C   0  0
   26.5110   -2.4090    0.0000 C   0  0  1  0  0  0
   25.7960   -1.9960    0.0000 C   0  0
   27.2250   -3.6460    0.0000 O   0  0
   25.0820   -2.4090    0.0000 O   0  0
   27.2250   -1.9960    0.0000 O   0  0
   20.0800   -6.1210    0.0000 C   0  0
   19.3660   -5.7090    0.0000 C   0  0
   18.6520   -6.1210    0.0000 C   0  0
   17.9370   -5.7090    0.0000 C   0  0
   17.9370   -4.8840    0.0000 C   0  0
   17.2230   -4.4710    0.0000 C   0  0
   17.2230   -3.6460    0.0000 C   0  0
   17.9370   -3.2340    0.0000 C   0  0
   17.9370   -2.4090    0.0000 C   0  0
   18.6520   -1.9960    0.0000 C   0  0
   19.3660   -2.4090    0.0000 C   0  0
   20.0800   -1.9960    0.0000 C   0  0
   20.7950   -2.4090    0.0000 C   0  0
   21.5090   -1.9960    0.0000 C   0  0
   22.2240   -2.4090    0.0000 C   0  0
   22.9380   -1.9960    0.0000 C   0  0
   23.6530   -2.4090    0.0000 C   0  0
   24.3670   -1.9960    0.0000 C   0  0
   24.3670   -1.1710    0.0000 O   0  0
   32.2260    1.7160    0.0000 C   0  0
   32.9410    1.3040    0.0000 C   0  0
   32.9410    0.4790    0.0000 C   0  0
   33.6550    0.0660    0.0000 C   0  0
   33.6550   -0.7590    0.0000 C   0  0
   34.3700   -1.1710    0.0000 C   0  0
   34.3700   -1.9960    0.0000 C   0  0
   33.6550   -2.4090    0.0000 C   0  0
   32.9410   -1.9960    0.0000 C   0  0
   32.2260   -2.4090    0.0000 C   0  0
   31.5120   -1.9960    0.0000 C   0  0
   30.7980   -2.4090    0.0000 C   0  0
   30.0830   -1.9960    0.0000 C   0  0
   29.3690   -2.4090    0.0000 C   0  0
   28.6540   -1.9960    0.0000 C   0  0
   27.9400   -2.4090    0.0000 C   0  0
   27.9400   -3.2340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07302

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13987

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   28.4340   -8.1130    0.0000 C   0  0
   28.4340   -8.9380    0.0000 C   0  0  1  0  0  0
   27.7200   -9.3500    0.0000 C   0  0
   29.1480   -7.7000    0.0000 O   0  0
   27.0050   -8.9380    0.0000 O   0  0
   29.1480   -9.3500    0.0000 O   0  0
   24.8620  -10.1750    0.0000 C   0  0
   24.1470  -10.5880    0.0000 C   0  0
   24.1470  -11.4130    0.0000 C   0  0
   23.4330  -11.8250    0.0000 C   0  0
   22.7180  -11.4130    0.0000 C   0  0
   22.0040  -11.8250    0.0000 C   0  0
   21.2890  -11.4130    0.0000 C   0  0
   21.2890  -10.5880    0.0000 C   0  0
   20.5750  -10.1750    0.0000 C   0  0
   20.5750   -9.3500    0.0000 C   0  0
   21.2890   -8.9380    0.0000 C   0  0
   22.0040   -9.3500    0.0000 C   0  0
   22.7180   -8.9380    0.0000 C   0  0
   23.4330   -9.3500    0.0000 C   0  0
   24.1470   -8.9380    0.0000 C   0  0
   24.8620   -9.3500    0.0000 C   0  0
   25.5760   -8.9380    0.0000 C   0  0
   26.2900   -9.3500    0.0000 C   0  0
   26.2900  -10.1750    0.0000 O   0  0
   42.0090   -9.3500    0.0000 C   0  0
   41.2940   -8.9380    0.0000 C   0  0
   40.5800   -9.3500    0.0000 C   0  0
   39.8660   -8.9380    0.0000 C   0  0
   39.1510   -9.3500    0.0000 C   0  0
   38.4360   -8.9380    0.0000 C   0  0
   37.7220   -9.3500    0.0000 C   0  0
   37.0080   -8.9380    0.0000 C   0  0
   36.2930   -9.3500    0.0000 C   0  0
   35.5790   -8.9380    0.0000 C   0  0
   34.8640   -9.3500    0.0000 C   0  0
   34.1500   -8.9380    0.0000 C   0  0
   33.4350   -9.3500    0.0000 C   0  0
   32.7210   -8.9380    0.0000 C   0  0
   32.0060   -9.3500    0.0000 C   0  0
   31.2920   -8.9380    0.0000 C   0  0
   30.5770   -9.3500    0.0000 C   0  0
   29.8630   -8.9380    0.0000 C   0  0
   29.8630   -8.1130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:0/0:0)

> <Source_Id>
HMDB07303

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13988

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.7300   -2.9440    0.0000 C   0  0
   26.7300   -2.1190    0.0000 C   0  0  1  0  0  0
   26.0150   -1.7070    0.0000 C   0  0
   27.4440   -3.3570    0.0000 O   0  0
   25.3000   -2.1190    0.0000 O   0  0
   27.4440   -1.7070    0.0000 O   0  0
   20.2990   -5.8320    0.0000 C   0  0
   19.5850   -5.4190    0.0000 C   0  0
   18.8700   -5.8320    0.0000 C   0  0
   18.1560   -5.4190    0.0000 C   0  0
   18.1560   -4.5940    0.0000 C   0  0
   17.4410   -4.1820    0.0000 C   0  0
   17.4410   -3.3570    0.0000 C   0  0
   18.1560   -2.9440    0.0000 C   0  0
   18.1560   -2.1190    0.0000 C   0  0
   18.8700   -1.7070    0.0000 C   0  0
   19.5850   -2.1190    0.0000 C   0  0
   20.2990   -1.7070    0.0000 C   0  0
   21.0140   -2.1190    0.0000 C   0  0
   21.7280   -1.7070    0.0000 C   0  0
   22.4430   -2.1190    0.0000 C   0  0
   23.1570   -1.7070    0.0000 C   0  0
   23.8720   -2.1190    0.0000 C   0  0
   24.5860   -1.7070    0.0000 C   0  0
   24.5860   -0.8820    0.0000 O   0  0
   33.8740    2.0060    0.0000 C   0  0
   34.5890    1.5930    0.0000 C   0  0
   34.5890    0.7680    0.0000 C   0  0
   35.3030    0.3560    0.0000 C   0  0
   35.3030   -0.4690    0.0000 C   0  0
   36.0180   -0.8820    0.0000 C   0  0
   36.0180   -1.7070    0.0000 C   0  0
   35.3030   -2.1190    0.0000 C   0  0
   34.5890   -1.7070    0.0000 C   0  0
   33.8740   -2.1190    0.0000 C   0  0
   33.1600   -1.7070    0.0000 C   0  0
   32.4450   -2.1190    0.0000 C   0  0
   31.7310   -1.7070    0.0000 C   0  0
   31.0160   -2.1190    0.0000 C   0  0
   30.3020   -1.7070    0.0000 C   0  0
   29.5870   -2.1190    0.0000 C   0  0
   28.8730   -1.7070    0.0000 C   0  0
   28.1580   -2.1190    0.0000 C   0  0
   28.1580   -2.9440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07304

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13989

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.3170   -2.9280    0.0000 C   0  0
   26.3170   -2.1040    0.0000 C   0  0  1  0  0  0
   25.6020   -1.6910    0.0000 C   0  0
   27.0310   -3.3410    0.0000 O   0  0
   24.8880   -2.1040    0.0000 O   0  0
   27.0310   -1.6910    0.0000 O   0  0
   19.8870   -5.8160    0.0000 C   0  0
   19.1720   -5.4040    0.0000 C   0  0
   18.4580   -5.8160    0.0000 C   0  0
   17.7430   -5.4040    0.0000 C   0  0
   17.7430   -4.5780    0.0000 C   0  0
   17.0290   -4.1660    0.0000 C   0  0
   17.0290   -3.3410    0.0000 C   0  0
   17.7430   -2.9280    0.0000 C   0  0
   17.7430   -2.1040    0.0000 C   0  0
   18.4580   -1.6910    0.0000 C   0  0
   19.1720   -2.1040    0.0000 C   0  0
   19.8870   -1.6910    0.0000 C   0  0
   20.6010   -2.1040    0.0000 C   0  0
   21.3160   -1.6910    0.0000 C   0  0
   22.0300   -2.1040    0.0000 C   0  0
   22.7450   -1.6910    0.0000 C   0  0
   23.4590   -2.1040    0.0000 C   0  0
   24.1740   -1.6910    0.0000 C   0  0
   24.1740   -0.8660    0.0000 O   0  0
   31.3180    3.2590    0.0000 C   0  0
   32.0330    2.8460    0.0000 C   0  0
   32.0330    2.0220    0.0000 C   0  0
   32.7470    1.6090    0.0000 C   0  0
   32.7470    0.7840    0.0000 C   0  0
   33.4620    0.3720    0.0000 C   0  0
   33.4620   -0.4540    0.0000 C   0  0
   34.1760   -0.8660    0.0000 C   0  0
   34.1760   -1.6910    0.0000 C   0  0
   33.4620   -2.1040    0.0000 C   0  0
   32.7470   -1.6910    0.0000 C   0  0
   32.0330   -2.1040    0.0000 C   0  0
   31.3180   -1.6910    0.0000 C   0  0
   30.6040   -2.1040    0.0000 C   0  0
   29.8890   -1.6910    0.0000 C   0  0
   29.1750   -2.1040    0.0000 C   0  0
   28.4600   -1.6910    0.0000 C   0  0
   27.7460   -2.1040    0.0000 C   0  0
   27.7460   -2.9280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07305

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13990

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.5100   -3.0080    0.0000 C   0  0
   26.5100   -2.1830    0.0000 C   0  0  1  0  0  0
   25.7950   -1.7700    0.0000 C   0  0
   27.2240   -3.4200    0.0000 O   0  0
   25.0800   -2.1830    0.0000 O   0  0
   27.2240   -1.7700    0.0000 O   0  0
   20.0790   -5.8950    0.0000 C   0  0
   19.3650   -5.4830    0.0000 C   0  0
   18.6500   -5.8950    0.0000 C   0  0
   17.9360   -5.4830    0.0000 C   0  0
   17.9360   -4.6580    0.0000 C   0  0
   17.2210   -4.2450    0.0000 C   0  0
   17.2210   -3.4200    0.0000 C   0  0
   17.9360   -3.0080    0.0000 C   0  0
   17.9360   -2.1830    0.0000 C   0  0
   18.6500   -1.7700    0.0000 C   0  0
   19.3650   -2.1830    0.0000 C   0  0
   20.0790   -1.7700    0.0000 C   0  0
   20.7940   -2.1830    0.0000 C   0  0
   21.5080   -1.7700    0.0000 C   0  0
   22.2230   -2.1830    0.0000 C   0  0
   22.9370   -1.7700    0.0000 C   0  0
   23.6520   -2.1830    0.0000 C   0  0
   24.3660   -1.7700    0.0000 C   0  0
   24.3660   -0.9450    0.0000 O   0  0
   31.5110    0.7050    0.0000 C   0  0
   32.2250    0.2920    0.0000 C   0  0
   32.9400    0.7050    0.0000 C   0  0
   33.6540    0.2920    0.0000 C   0  0
   34.3690    0.7050    0.0000 C   0  0
   35.0830    0.2920    0.0000 C   0  0
   35.0830   -0.5330    0.0000 C   0  0
   34.3690   -0.9450    0.0000 C   0  0
   34.3690   -1.7700    0.0000 C   0  0
   33.6540   -2.1830    0.0000 C   0  0
   32.9400   -1.7700    0.0000 C   0  0
   32.2250   -2.1830    0.0000 C   0  0
   31.5110   -1.7700    0.0000 C   0  0
   30.7960   -2.1830    0.0000 C   0  0
   30.0820   -1.7700    0.0000 C   0  0
   29.3670   -2.1830    0.0000 C   0  0
   28.6530   -1.7700    0.0000 C   0  0
   27.9380   -2.1830    0.0000 C   0  0
   27.9380   -3.0080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07306

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13991

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.6360   -6.9760    0.0000 C   0  0
   27.6360   -7.8010    0.0000 C   0  0  1  0  0  0
   26.9220   -8.2140    0.0000 C   0  0
   28.3510   -6.5640    0.0000 O   0  0
   26.2080   -7.8010    0.0000 O   0  0
   28.3510   -8.2140    0.0000 O   0  0
   24.0640   -9.0390    0.0000 C   0  0
   23.3500   -9.4510    0.0000 C   0  0
   23.3500  -10.2760    0.0000 C   0  0
   22.6350  -10.6890    0.0000 C   0  0
   21.9210  -10.2760    0.0000 C   0  0
   21.2060  -10.6890    0.0000 C   0  0
   20.4920  -10.2760    0.0000 C   0  0
   20.4920   -9.4510    0.0000 C   0  0
   19.7770   -9.0390    0.0000 C   0  0
   19.7770   -8.2140    0.0000 C   0  0
   20.4920   -7.8010    0.0000 C   0  0
   21.2060   -8.2140    0.0000 C   0  0
   21.9210   -7.8010    0.0000 C   0  0
   22.6350   -8.2140    0.0000 C   0  0
   23.3500   -7.8010    0.0000 C   0  0
   24.0640   -8.2140    0.0000 C   0  0
   24.7780   -7.8010    0.0000 C   0  0
   25.4930   -8.2140    0.0000 C   0  0
   25.4930   -9.0390    0.0000 O   0  0
   30.4940   -6.9760    0.0000 C   0  0
   31.2090   -6.5640    0.0000 C   0  0
   31.2090   -5.7390    0.0000 C   0  0
   31.9230   -5.3260    0.0000 C   0  0
   31.9230   -4.5010    0.0000 C   0  0
   32.6380   -4.0890    0.0000 C   0  0
   33.3520   -4.5010    0.0000 C   0  0
   33.3520   -5.3260    0.0000 C   0  0
   34.0670   -5.7390    0.0000 C   0  0
   34.0670   -6.5640    0.0000 C   0  0
   33.3520   -6.9760    0.0000 C   0  0
   33.3520   -7.8010    0.0000 C   0  0
   32.6380   -8.2140    0.0000 C   0  0
   31.9230   -7.8010    0.0000 C   0  0
   31.2090   -8.2140    0.0000 C   0  0
   30.4940   -7.8010    0.0000 C   0  0
   29.7800   -8.2140    0.0000 C   0  0
   29.0650   -7.8010    0.0000 C   0  0
   29.0650   -6.9760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07307

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13992

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.5100   -2.8900    0.0000 C   0  0
   26.5100   -2.0650    0.0000 C   0  0  1  0  0  0
   25.7950   -1.6520    0.0000 C   0  0
   27.2240   -3.3020    0.0000 O   0  0
   25.0800   -2.0650    0.0000 O   0  0
   27.2240   -1.6520    0.0000 O   0  0
   20.0790   -5.7780    0.0000 C   0  0
   19.3650   -5.3650    0.0000 C   0  0
   18.6500   -5.7780    0.0000 C   0  0
   17.9360   -5.3650    0.0000 C   0  0
   17.9360   -4.5400    0.0000 C   0  0
   17.2210   -4.1280    0.0000 C   0  0
   17.2210   -3.3020    0.0000 C   0  0
   17.9360   -2.8900    0.0000 C   0  0
   17.9360   -2.0650    0.0000 C   0  0
   18.6500   -1.6520    0.0000 C   0  0
   19.3650   -2.0650    0.0000 C   0  0
   20.0790   -1.6520    0.0000 C   0  0
   20.7940   -2.0650    0.0000 C   0  0
   21.5080   -1.6520    0.0000 C   0  0
   22.2230   -2.0650    0.0000 C   0  0
   22.9370   -1.6520    0.0000 C   0  0
   23.6520   -2.0650    0.0000 C   0  0
   24.3660   -1.6520    0.0000 C   0  0
   24.3660   -0.8280    0.0000 O   0  0
   32.2250    2.0600    0.0000 C   0  0
   32.9400    1.6480    0.0000 C   0  0
   33.6540    2.0600    0.0000 C   0  0
   34.3690    1.6480    0.0000 C   0  0
   34.3690    0.8220    0.0000 C   0  0
   35.0830    0.4100    0.0000 C   0  0
   35.0830   -0.4150    0.0000 C   0  0
   34.3690   -0.8280    0.0000 C   0  0
   34.3690   -1.6520    0.0000 C   0  0
   33.6540   -2.0650    0.0000 C   0  0
   32.9400   -1.6520    0.0000 C   0  0
   32.2250   -2.0650    0.0000 C   0  0
   31.5110   -1.6520    0.0000 C   0  0
   30.7960   -2.0650    0.0000 C   0  0
   30.0820   -1.6520    0.0000 C   0  0
   29.3670   -2.0650    0.0000 C   0  0
   28.6530   -1.6520    0.0000 C   0  0
   27.9380   -2.0650    0.0000 C   0  0
   27.9380   -2.8900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)
LMGL02010079

> <Source_Id>
HMDB07308
LMGL02010079

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13993

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   27.6360   -6.8400    0.0000 C   0  0
   27.6360   -7.6650    0.0000 C   0  0  1  0  0  0
   26.9220   -8.0780    0.0000 C   0  0
   28.3510   -6.4280    0.0000 O   0  0
   26.2080   -7.6650    0.0000 O   0  0
   28.3510   -8.0780    0.0000 O   0  0
   24.0640   -8.9020    0.0000 C   0  0
   23.3500   -9.3150    0.0000 C   0  0
   23.3500  -10.1400    0.0000 C   0  0
   22.6350  -10.5520    0.0000 C   0  0
   21.9210  -10.1400    0.0000 C   0  0
   21.2060  -10.5520    0.0000 C   0  0
   20.4920  -10.1400    0.0000 C   0  0
   20.4920   -9.3150    0.0000 C   0  0
   19.7770   -8.9020    0.0000 C   0  0
   19.7770   -8.0780    0.0000 C   0  0
   20.4920   -7.6650    0.0000 C   0  0
   21.2060   -8.0780    0.0000 C   0  0
   21.9210   -7.6650    0.0000 C   0  0
   22.6350   -8.0780    0.0000 C   0  0
   23.3500   -7.6650    0.0000 C   0  0
   24.0640   -8.0780    0.0000 C   0  0
   24.7780   -7.6650    0.0000 C   0  0
   25.4930   -8.0780    0.0000 C   0  0
   25.4930   -8.9020    0.0000 O   0  0
   29.7800   -5.6020    0.0000 C   0  0
   30.4940   -5.1900    0.0000 C   0  0
   30.4940   -4.3650    0.0000 C   0  0
   31.2090   -3.9520    0.0000 C   0  0
   31.9230   -4.3650    0.0000 C   0  0
   32.6380   -3.9520    0.0000 C   0  0
   33.3520   -4.3650    0.0000 C   0  0
   33.3520   -5.1900    0.0000 C   0  0
   34.0670   -5.6020    0.0000 C   0  0
   34.0670   -6.4280    0.0000 C   0  0
   33.3520   -6.8400    0.0000 C   0  0
   33.3520   -7.6650    0.0000 C   0  0
   32.6380   -8.0780    0.0000 C   0  0
   31.9230   -7.6650    0.0000 C   0  0
   31.2090   -8.0780    0.0000 C   0  0
   30.4940   -7.6650    0.0000 C   0  0
   29.7800   -8.0780    0.0000 C   0  0
   29.0650   -7.6650    0.0000 C   0  0
   29.0650   -6.8400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07309

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
13994

> <Molecular_Formula>
C39H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.459725

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.6010   -8.4220    0.0000 C   0  0
   28.6010   -9.2470    0.0000 C   0  0  1  0  0  0
   27.8870   -9.6600    0.0000 C   0  0
   29.3160   -8.0090    0.0000 O   0  0
   27.1720   -9.2470    0.0000 O   0  0
   29.3160   -9.6600    0.0000 O   0  0
   25.0290  -10.4840    0.0000 C   0  0
   24.3150  -10.8970    0.0000 C   0  0
   24.3150  -11.7220    0.0000 C   0  0
   23.6000  -12.1340    0.0000 C   0  0
   22.8860  -11.7220    0.0000 C   0  0
   22.1710  -12.1340    0.0000 C   0  0
   21.4570  -11.7220    0.0000 C   0  0
   21.4570  -10.8970    0.0000 C   0  0
   20.7420  -10.4840    0.0000 C   0  0
   20.7420   -9.6600    0.0000 C   0  0
   21.4570   -9.2470    0.0000 C   0  0
   22.1710   -9.6600    0.0000 C   0  0
   22.8860   -9.2470    0.0000 C   0  0
   23.6000   -9.6600    0.0000 C   0  0
   24.3150   -9.2470    0.0000 C   0  0
   25.0290   -9.6600    0.0000 C   0  0
   25.7440   -9.2470    0.0000 C   0  0
   26.4580   -9.6600    0.0000 C   0  0
   26.4580  -10.4840    0.0000 O   0  0
   43.6050   -9.6600    0.0000 C   0  0
   42.8910   -9.2470    0.0000 C   0  0
   42.1760   -9.6600    0.0000 C   0  0
   41.4620   -9.2470    0.0000 C   0  0
   40.7470   -9.6600    0.0000 C   0  0
   40.0330   -9.2470    0.0000 C   0  0
   39.3180   -9.6600    0.0000 C   0  0
   38.6040   -9.2470    0.0000 C   0  0
   37.8900   -9.6600    0.0000 C   0  0
   37.1750   -9.2470    0.0000 C   0  0
   36.4610   -9.6600    0.0000 C   0  0
   35.7460   -9.2470    0.0000 C   0  0
   35.0320   -9.6600    0.0000 C   0  0
   34.3170   -9.2470    0.0000 C   0  0
   33.6030   -9.6600    0.0000 C   0  0
   32.8880   -9.2470    0.0000 C   0  0
   32.1740   -9.6600    0.0000 C   0  0
   31.4590   -9.2470    0.0000 C   0  0
   30.7450   -9.6600    0.0000 C   0  0
   30.0300   -9.2470    0.0000 C   0  0
   30.0300   -8.4220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:0/0:0)
LMGL02010098

> <Source_Id>
HMDB07310
LMGL02010098

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13995

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.5260   -2.6340    0.0000 C   0  0
   26.5260   -1.8090    0.0000 C   0  0  1  0  0  0
   25.8120   -1.3970    0.0000 C   0  0
   27.2410   -3.0470    0.0000 O   0  0
   25.0980   -1.8090    0.0000 O   0  0
   27.2410   -1.3970    0.0000 O   0  0
   20.0960   -5.5220    0.0000 C   0  0
   19.3820   -5.1090    0.0000 C   0  0
   18.6670   -5.5220    0.0000 C   0  0
   17.9530   -5.1090    0.0000 C   0  0
   17.9530   -4.2840    0.0000 C   0  0
   17.2380   -3.8720    0.0000 C   0  0
   17.2380   -3.0470    0.0000 C   0  0
   17.9530   -2.6340    0.0000 C   0  0
   17.9530   -1.8090    0.0000 C   0  0
   18.6670   -1.3970    0.0000 C   0  0
   19.3820   -1.8090    0.0000 C   0  0
   20.0960   -1.3970    0.0000 C   0  0
   20.8110   -1.8090    0.0000 C   0  0
   21.5250   -1.3970    0.0000 C   0  0
   22.2400   -1.8090    0.0000 C   0  0
   22.9540   -1.3970    0.0000 C   0  0
   23.6690   -1.8090    0.0000 C   0  0
   24.3830   -1.3970    0.0000 C   0  0
   24.3830   -0.5720    0.0000 O   0  0
   32.9570    3.5530    0.0000 C   0  0
   33.6710    3.1410    0.0000 C   0  0
   33.6710    2.3160    0.0000 C   0  0
   34.3860    1.9030    0.0000 C   0  0
   34.3860    1.0780    0.0000 C   0  0
   35.1000    0.6660    0.0000 C   0  0
   35.1000   -0.1590    0.0000 C   0  0
   35.8150   -0.5720    0.0000 C   0  0
   35.8150   -1.3970    0.0000 C   0  0
   35.1000   -1.8090    0.0000 C   0  0
   34.3860   -1.3970    0.0000 C   0  0
   33.6710   -1.8090    0.0000 C   0  0
   32.9570   -1.3970    0.0000 C   0  0
   32.2420   -1.8090    0.0000 C   0  0
   31.5280   -1.3970    0.0000 C   0  0
   30.8130   -1.8090    0.0000 C   0  0
   30.0990   -1.3970    0.0000 C   0  0
   29.3840   -1.8090    0.0000 C   0  0
   28.6700   -1.3970    0.0000 C   0  0
   27.9560   -1.8090    0.0000 C   0  0
   27.9560   -2.6340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:1(11Z)/0:0)
LMGL02010108

> <Source_Id>
HMDB07311
LMGL02010108

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13996

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.7110   -2.7100    0.0000 C   0  0
   26.7110   -1.8850    0.0000 C   0  0  1  0  0  0
   25.9960   -1.4730    0.0000 C   0  0
   27.4250   -3.1230    0.0000 O   0  0
   25.2820   -1.8850    0.0000 O   0  0
   27.4250   -1.4730    0.0000 O   0  0
   20.2810   -5.5980    0.0000 C   0  0
   19.5660   -5.1850    0.0000 C   0  0
   18.8520   -5.5980    0.0000 C   0  0
   18.1370   -5.1850    0.0000 C   0  0
   18.1370   -4.3600    0.0000 C   0  0
   17.4230   -3.9480    0.0000 C   0  0
   17.4230   -3.1230    0.0000 C   0  0
   18.1370   -2.7100    0.0000 C   0  0
   18.1370   -1.8850    0.0000 C   0  0
   18.8520   -1.4730    0.0000 C   0  0
   19.5660   -1.8850    0.0000 C   0  0
   20.2810   -1.4730    0.0000 C   0  0
   20.9950   -1.8850    0.0000 C   0  0
   21.7100   -1.4730    0.0000 C   0  0
   22.4240   -1.8850    0.0000 C   0  0
   23.1380   -1.4730    0.0000 C   0  0
   23.8530   -1.8850    0.0000 C   0  0
   24.5670   -1.4730    0.0000 C   0  0
   24.5670   -0.6480    0.0000 O   0  0
   33.1410    1.0020    0.0000 C   0  0
   33.8560    0.5900    0.0000 C   0  0
   34.5700    1.0020    0.0000 C   0  0
   35.2840    0.5900    0.0000 C   0  0
   35.9990    1.0020    0.0000 C   0  0
   36.7130    0.5900    0.0000 C   0  0
   36.7130   -0.2350    0.0000 C   0  0
   35.9990   -0.6480    0.0000 C   0  0
   35.9990   -1.4730    0.0000 C   0  0
   35.2840   -1.8850    0.0000 C   0  0
   34.5700   -1.4730    0.0000 C   0  0
   33.8560   -1.8850    0.0000 C   0  0
   33.1410   -1.4730    0.0000 C   0  0
   32.4270   -1.8850    0.0000 C   0  0
   31.7120   -1.4730    0.0000 C   0  0
   30.9980   -1.8850    0.0000 C   0  0
   30.2830   -1.4730    0.0000 C   0  0
   29.5690   -1.8850    0.0000 C   0  0
   28.8540   -1.4730    0.0000 C   0  0
   28.1400   -1.8850    0.0000 C   0  0
   28.1400   -2.7100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)
LMGL02010119

> <Source_Id>
HMDB07312
LMGL02010119

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13997

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.0520   -2.6430    0.0000 C   0  0
   25.0520   -1.8180    0.0000 C   0  0  1  0  0  0
   24.3380   -1.4050    0.0000 C   0  0
   25.7660   -3.0550    0.0000 O   0  0
   23.6230   -1.8180    0.0000 O   0  0
   25.7660   -1.4050    0.0000 O   0  0
   18.6220   -5.5300    0.0000 C   0  0
   17.9070   -5.1180    0.0000 C   0  0
   17.1930   -5.5300    0.0000 C   0  0
   16.4780   -5.1180    0.0000 C   0  0
   16.4780   -4.2930    0.0000 C   0  0
   15.7640   -3.8800    0.0000 C   0  0
   15.7640   -3.0550    0.0000 C   0  0
   16.4780   -2.6430    0.0000 C   0  0
   16.4780   -1.8180    0.0000 C   0  0
   17.1930   -1.4050    0.0000 C   0  0
   17.9070   -1.8180    0.0000 C   0  0
   18.6220   -1.4050    0.0000 C   0  0
   19.3360   -1.8180    0.0000 C   0  0
   20.0510   -1.4050    0.0000 C   0  0
   20.7650   -1.8180    0.0000 C   0  0
   21.4800   -1.4050    0.0000 C   0  0
   22.1940   -1.8180    0.0000 C   0  0
   22.9090   -1.4050    0.0000 C   0  0
   22.9090   -0.5800    0.0000 O   0  0
   25.7660    6.0200    0.0000 C   0  0
   26.4810    5.6070    0.0000 C   0  0
   26.4810    4.7820    0.0000 C   0  0
   27.1960    4.3700    0.0000 C   0  0
   27.1960    3.5450    0.0000 C   0  0
   27.9100    3.1320    0.0000 C   0  0
   27.9100    2.3070    0.0000 C   0  0
   28.6240    1.8950    0.0000 C   0  0
   29.3390    2.3070    0.0000 C   0  0
   30.0530    1.8950    0.0000 C   0  0
   30.0530    1.0700    0.0000 C   0  0
   30.7680    0.6570    0.0000 C   0  0
   30.7680   -0.1680    0.0000 C   0  0
   30.0530   -0.5800    0.0000 C   0  0
   30.0530   -1.4050    0.0000 C   0  0
   29.3390   -1.8180    0.0000 C   0  0
   28.6240   -1.4050    0.0000 C   0  0
   27.9100   -1.8180    0.0000 C   0  0
   27.1960   -1.4050    0.0000 C   0  0
   26.4810   -1.8180    0.0000 C   0  0
   26.4810   -2.6430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07313

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13998

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.8380   -7.3340    0.0000 C   0  0
   27.8380   -8.1590    0.0000 C   0  0  1  0  0  0
   27.1230   -8.5720    0.0000 C   0  0
   28.5520   -6.9220    0.0000 O   0  0
   26.4090   -8.1590    0.0000 O   0  0
   28.5520   -8.5720    0.0000 O   0  0
   24.2660   -9.3960    0.0000 C   0  0
   23.5510   -9.8090    0.0000 C   0  0
   23.5510  -10.6340    0.0000 C   0  0
   22.8360  -11.0460    0.0000 C   0  0
   22.1220  -10.6340    0.0000 C   0  0
   21.4080  -11.0460    0.0000 C   0  0
   20.6930  -10.6340    0.0000 C   0  0
   20.6930   -9.8090    0.0000 C   0  0
   19.9790   -9.3960    0.0000 C   0  0
   19.9790   -8.5720    0.0000 C   0  0
   20.6930   -8.1590    0.0000 C   0  0
   21.4080   -8.5720    0.0000 C   0  0
   22.1220   -8.1590    0.0000 C   0  0
   22.8360   -8.5720    0.0000 C   0  0
   23.5510   -8.1590    0.0000 C   0  0
   24.2660   -8.5720    0.0000 C   0  0
   24.9800   -8.1590    0.0000 C   0  0
   25.6940   -8.5720    0.0000 C   0  0
   25.6940   -9.3960    0.0000 O   0  0
   32.1250   -7.3340    0.0000 C   0  0
   32.8390   -6.9220    0.0000 C   0  0
   32.8390   -6.0960    0.0000 C   0  0
   33.5540   -5.6840    0.0000 C   0  0
   33.5540   -4.8590    0.0000 C   0  0
   34.2680   -4.4460    0.0000 C   0  0
   34.9820   -4.8590    0.0000 C   0  0
   34.9820   -5.6840    0.0000 C   0  0
   35.6970   -6.0960    0.0000 C   0  0
   35.6970   -6.9220    0.0000 C   0  0
   34.9820   -7.3340    0.0000 C   0  0
   34.9820   -8.1590    0.0000 C   0  0
   34.2680   -8.5720    0.0000 C   0  0
   33.5540   -8.1590    0.0000 C   0  0
   32.8390   -8.5720    0.0000 C   0  0
   32.1250   -8.1590    0.0000 C   0  0
   31.4100   -8.5720    0.0000 C   0  0
   30.6960   -8.1590    0.0000 C   0  0
   29.9810   -8.5720    0.0000 C   0  0
   29.2670   -8.1590    0.0000 C   0  0
   29.2670   -7.3340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010130

> <Source_Id>
HMDB07314
LMGL02010130

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
13999

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.4470   -3.0230    0.0000 C   0  0
   25.4470   -2.1980    0.0000 C   0  0  1  0  0  0
   24.7320   -1.7850    0.0000 C   0  0
   26.1620   -3.4350    0.0000 O   0  0
   24.0180   -2.1980    0.0000 O   0  0
   26.1620   -1.7850    0.0000 O   0  0
   19.0170   -5.9100    0.0000 C   0  0
   18.3020   -5.4980    0.0000 C   0  0
   17.5880   -5.9100    0.0000 C   0  0
   16.8730   -5.4980    0.0000 C   0  0
   16.8730   -4.6730    0.0000 C   0  0
   16.1590   -4.2600    0.0000 C   0  0
   16.1590   -3.4350    0.0000 C   0  0
   16.8730   -3.0230    0.0000 C   0  0
   16.8730   -2.1980    0.0000 C   0  0
   17.5880   -1.7850    0.0000 C   0  0
   18.3020   -2.1980    0.0000 C   0  0
   19.0170   -1.7850    0.0000 C   0  0
   19.7310   -2.1980    0.0000 C   0  0
   20.4460   -1.7850    0.0000 C   0  0
   21.1600   -2.1980    0.0000 C   0  0
   21.8750   -1.7850    0.0000 C   0  0
   22.5890   -2.1980    0.0000 C   0  0
   23.3040   -1.7850    0.0000 C   0  0
   23.3040   -0.9600    0.0000 O   0  0
   29.7340   -0.5480    0.0000 C   0  0
   29.0190   -0.9600    0.0000 C   0  0
   28.3050   -0.5480    0.0000 C   0  0
   28.3050    0.2770    0.0000 C   0  0
   27.5900    0.6900    0.0000 C   0  0
   27.5900    1.5150    0.0000 C   0  0
   28.3050    1.9270    0.0000 C   0  0
   29.0190    1.5150    0.0000 C   0  0
   29.7340    1.9270    0.0000 C   0  0
   30.4480    1.5150    0.0000 C   0  0
   30.4480    0.6900    0.0000 C   0  0
   31.1630    0.2770    0.0000 C   0  0
   31.1630   -0.5480    0.0000 C   0  0
   30.4480   -0.9600    0.0000 C   0  0
   30.4480   -1.7850    0.0000 C   0  0
   29.7340   -2.1980    0.0000 C   0  0
   29.0190   -1.7850    0.0000 C   0  0
   28.3050   -2.1980    0.0000 C   0  0
   27.5900   -1.7850    0.0000 C   0  0
   26.8760   -2.1980    0.0000 C   0  0
   26.8760   -3.0230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010142

> <Source_Id>
HMDB07315
LMGL02010142

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14000

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.8380   -7.2040    0.0000 C   0  0
   27.8380   -8.0290    0.0000 C   0  0  1  0  0  0
   27.1230   -8.4410    0.0000 C   0  0
   28.5520   -6.7910    0.0000 O   0  0
   26.4090   -8.0290    0.0000 O   0  0
   28.5520   -8.4410    0.0000 O   0  0
   24.2660   -9.2660    0.0000 C   0  0
   23.5510   -9.6790    0.0000 C   0  0
   23.5510  -10.5040    0.0000 C   0  0
   22.8360  -10.9160    0.0000 C   0  0
   22.1220  -10.5040    0.0000 C   0  0
   21.4080  -10.9160    0.0000 C   0  0
   20.6930  -10.5040    0.0000 C   0  0
   20.6930   -9.6790    0.0000 C   0  0
   19.9790   -9.2660    0.0000 C   0  0
   19.9790   -8.4410    0.0000 C   0  0
   20.6930   -8.0290    0.0000 C   0  0
   21.4080   -8.4410    0.0000 C   0  0
   22.1220   -8.0290    0.0000 C   0  0
   22.8360   -8.4410    0.0000 C   0  0
   23.5510   -8.0290    0.0000 C   0  0
   24.2660   -8.4410    0.0000 C   0  0
   24.9800   -8.0290    0.0000 C   0  0
   25.6940   -8.4410    0.0000 C   0  0
   25.6940   -9.2660    0.0000 O   0  0
   31.4100   -5.9660    0.0000 C   0  0
   32.1250   -5.5540    0.0000 C   0  0
   32.1250   -4.7290    0.0000 C   0  0
   32.8390   -4.3160    0.0000 C   0  0
   33.5540   -4.7290    0.0000 C   0  0
   34.2680   -4.3160    0.0000 C   0  0
   34.9820   -4.7290    0.0000 C   0  0
   34.9820   -5.5540    0.0000 C   0  0
   35.6970   -5.9660    0.0000 C   0  0
   35.6970   -6.7910    0.0000 C   0  0
   34.9820   -7.2040    0.0000 C   0  0
   34.9820   -8.0290    0.0000 C   0  0
   34.2680   -8.4410    0.0000 C   0  0
   33.5540   -8.0290    0.0000 C   0  0
   32.8390   -8.4410    0.0000 C   0  0
   32.1250   -8.0290    0.0000 C   0  0
   31.4100   -8.4410    0.0000 C   0  0
   30.6960   -8.0290    0.0000 C   0  0
   29.9810   -8.4410    0.0000 C   0  0
   29.2670   -8.0290    0.0000 C   0  0
   29.2670   -7.2040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07316

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14001

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.3420   -3.0920    0.0000 C   0  0
   25.3420   -2.2680    0.0000 C   0  0  1  0  0  0
   24.6270   -1.8550    0.0000 C   0  0
   26.0560   -3.5050    0.0000 O   0  0
   23.9130   -2.2680    0.0000 O   0  0
   26.0560   -1.8550    0.0000 O   0  0
   18.9120   -5.9800    0.0000 C   0  0
   18.1970   -5.5680    0.0000 C   0  0
   17.4820   -5.9800    0.0000 C   0  0
   16.7680   -5.5680    0.0000 C   0  0
   16.7680   -4.7420    0.0000 C   0  0
   16.0540   -4.3300    0.0000 C   0  0
   16.0540   -3.5050    0.0000 C   0  0
   16.7680   -3.0920    0.0000 C   0  0
   16.7680   -2.2680    0.0000 C   0  0
   17.4820   -1.8550    0.0000 C   0  0
   18.1970   -2.2680    0.0000 C   0  0
   18.9120   -1.8550    0.0000 C   0  0
   19.6260   -2.2680    0.0000 C   0  0
   20.3400   -1.8550    0.0000 C   0  0
   21.0550   -2.2680    0.0000 C   0  0
   21.7690   -1.8550    0.0000 C   0  0
   22.4840   -2.2680    0.0000 C   0  0
   23.1980   -1.8550    0.0000 C   0  0
   23.1980   -1.0300    0.0000 O   0  0
   28.2000   -0.6180    0.0000 C   0  0
   27.4850   -1.0300    0.0000 C   0  0
   26.7710   -0.6180    0.0000 C   0  0
   26.7710    0.2080    0.0000 C   0  0
   27.4850    0.6200    0.0000 C   0  0
   27.4850    1.4450    0.0000 C   0  0
   28.2000    1.8580    0.0000 C   0  0
   28.9140    1.4450    0.0000 C   0  0
   29.6280    1.8580    0.0000 C   0  0
   30.3430    1.4450    0.0000 C   0  0
   30.3430    0.6200    0.0000 C   0  0
   31.0580    0.2080    0.0000 C   0  0
   31.0580   -0.6180    0.0000 C   0  0
   30.3430   -1.0300    0.0000 C   0  0
   30.3430   -1.8550    0.0000 C   0  0
   29.6280   -2.2680    0.0000 C   0  0
   28.9140   -1.8550    0.0000 C   0  0
   28.2000   -2.2680    0.0000 C   0  0
   27.4850   -1.8550    0.0000 C   0  0
   26.7710   -2.2680    0.0000 C   0  0
   26.7710   -3.0920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010154

> <Source_Id>
HMDB07317
LMGL02010154

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14002

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.7470   -8.7350    0.0000 C   0  0
   28.7470   -9.5600    0.0000 C   0  0  1  0  0  0
   28.0330   -9.9730    0.0000 C   0  0
   29.4620   -8.3230    0.0000 O   0  0
   27.3180   -9.5600    0.0000 O   0  0
   29.4620   -9.9730    0.0000 O   0  0
   25.1750  -10.7980    0.0000 C   0  0
   24.4600  -11.2100    0.0000 C   0  0
   24.4600  -12.0350    0.0000 C   0  0
   23.7460  -12.4480    0.0000 C   0  0
   23.0320  -12.0350    0.0000 C   0  0
   22.3170  -12.4480    0.0000 C   0  0
   21.6030  -12.0350    0.0000 C   0  0
   21.6030  -11.2100    0.0000 C   0  0
   20.8880  -10.7980    0.0000 C   0  0
   20.8880   -9.9730    0.0000 C   0  0
   21.6030   -9.5600    0.0000 C   0  0
   22.3170   -9.9730    0.0000 C   0  0
   23.0320   -9.5600    0.0000 C   0  0
   23.7460   -9.9730    0.0000 C   0  0
   24.4600   -9.5600    0.0000 C   0  0
   25.1750   -9.9730    0.0000 C   0  0
   25.8900   -9.5600    0.0000 C   0  0
   26.6040   -9.9730    0.0000 C   0  0
   26.6040  -10.7980    0.0000 O   0  0
   45.1800   -9.9730    0.0000 C   0  0
   44.4660   -9.5600    0.0000 C   0  0
   43.7510   -9.9730    0.0000 C   0  0
   43.0370   -9.5600    0.0000 C   0  0
   42.3220   -9.9730    0.0000 C   0  0
   41.6080   -9.5600    0.0000 C   0  0
   40.8930   -9.9730    0.0000 C   0  0
   40.1790   -9.5600    0.0000 C   0  0
   39.4640   -9.9730    0.0000 C   0  0
   38.7500   -9.5600    0.0000 C   0  0
   38.0360   -9.9730    0.0000 C   0  0
   37.3210   -9.5600    0.0000 C   0  0
   36.6060   -9.9730    0.0000 C   0  0
   35.8920   -9.5600    0.0000 C   0  0
   35.1780   -9.9730    0.0000 C   0  0
   34.4630   -9.5600    0.0000 C   0  0
   33.7490   -9.9730    0.0000 C   0  0
   33.0340   -9.5600    0.0000 C   0  0
   32.3200   -9.9730    0.0000 C   0  0
   31.6050   -9.5600    0.0000 C   0  0
   30.8910   -9.9730    0.0000 C   0  0
   30.1760   -9.5600    0.0000 C   0  0
   30.1760   -8.7350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:0/0:0)
LMGL02010179

> <Source_Id>
HMDB07318
LMGL02010179

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14003

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.7110   -2.3350    0.0000 C   0  0
   26.7110   -1.5100    0.0000 C   0  0  1  0  0  0
   25.9970   -1.0970    0.0000 C   0  0
   27.4260   -2.7470    0.0000 O   0  0
   25.2820   -1.5100    0.0000 O   0  0
   27.4260   -1.0970    0.0000 O   0  0
   20.2810   -5.2220    0.0000 C   0  0
   19.5660   -4.8100    0.0000 C   0  0
   18.8520   -5.2220    0.0000 C   0  0
   18.1380   -4.8100    0.0000 C   0  0
   18.1380   -3.9850    0.0000 C   0  0
   17.4230   -3.5720    0.0000 C   0  0
   17.4230   -2.7470    0.0000 C   0  0
   18.1380   -2.3350    0.0000 C   0  0
   18.1380   -1.5100    0.0000 C   0  0
   18.8520   -1.0970    0.0000 C   0  0
   19.5660   -1.5100    0.0000 C   0  0
   20.2810   -1.0970    0.0000 C   0  0
   20.9950   -1.5100    0.0000 C   0  0
   21.7100   -1.0970    0.0000 C   0  0
   22.4240   -1.5100    0.0000 C   0  0
   23.1390   -1.0970    0.0000 C   0  0
   23.8530   -1.5100    0.0000 C   0  0
   24.5680   -1.0970    0.0000 C   0  0
   24.5680   -0.2720    0.0000 O   0  0
   34.5700    3.8530    0.0000 C   0  0
   35.2850    3.4400    0.0000 C   0  0
   35.2850    2.6150    0.0000 C   0  0
   35.9990    2.2030    0.0000 C   0  0
   35.9990    1.3780    0.0000 C   0  0
   36.7140    0.9650    0.0000 C   0  0
   36.7140    0.1400    0.0000 C   0  0
   37.4280   -0.2720    0.0000 C   0  0
   37.4280   -1.0970    0.0000 C   0  0
   36.7140   -1.5100    0.0000 C   0  0
   35.9990   -1.0970    0.0000 C   0  0
   35.2850   -1.5100    0.0000 C   0  0
   34.5700   -1.0970    0.0000 C   0  0
   33.8560   -1.5100    0.0000 C   0  0
   33.1410   -1.0970    0.0000 C   0  0
   32.4270   -1.5100    0.0000 C   0  0
   31.7120   -1.0970    0.0000 C   0  0
   30.9980   -1.5100    0.0000 C   0  0
   30.2840   -1.0970    0.0000 C   0  0
   29.5690   -1.5100    0.0000 C   0  0
   28.8550   -1.0970    0.0000 C   0  0
   28.1400   -1.5100    0.0000 C   0  0
   28.1400   -2.3350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:1(13Z)/0:0)
LMGL02010191

> <Source_Id>
HMDB07319
LMGL02010191

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14004

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.8880   -2.4080    0.0000 C   0  0
   26.8880   -1.5820    0.0000 C   0  0  1  0  0  0
   26.1740   -1.1700    0.0000 C   0  0
   27.6020   -2.8200    0.0000 O   0  0
   25.4590   -1.5820    0.0000 O   0  0
   27.6020   -1.1700    0.0000 O   0  0
   20.4580   -5.2950    0.0000 C   0  0
   19.7430   -4.8820    0.0000 C   0  0
   19.0290   -5.2950    0.0000 C   0  0
   18.3140   -4.8820    0.0000 C   0  0
   18.3140   -4.0580    0.0000 C   0  0
   17.6000   -3.6450    0.0000 C   0  0
   17.6000   -2.8200    0.0000 C   0  0
   18.3140   -2.4080    0.0000 C   0  0
   18.3140   -1.5820    0.0000 C   0  0
   19.0290   -1.1700    0.0000 C   0  0
   19.7430   -1.5820    0.0000 C   0  0
   20.4580   -1.1700    0.0000 C   0  0
   21.1720   -1.5820    0.0000 C   0  0
   21.8870   -1.1700    0.0000 C   0  0
   22.6010   -1.5820    0.0000 C   0  0
   23.3160   -1.1700    0.0000 C   0  0
   24.0300   -1.5820    0.0000 C   0  0
   24.7450   -1.1700    0.0000 C   0  0
   24.7450   -0.3450    0.0000 O   0  0
   34.7470    1.3050    0.0000 C   0  0
   35.4620    0.8920    0.0000 C   0  0
   36.1760    1.3050    0.0000 C   0  0
   36.8910    0.8920    0.0000 C   0  0
   37.6050    1.3050    0.0000 C   0  0
   38.3200    0.8920    0.0000 C   0  0
   38.3200    0.0680    0.0000 C   0  0
   37.6050   -0.3450    0.0000 C   0  0
   37.6050   -1.1700    0.0000 C   0  0
   36.8910   -1.5820    0.0000 C   0  0
   36.1760   -1.1700    0.0000 C   0  0
   35.4620   -1.5820    0.0000 C   0  0
   34.7470   -1.1700    0.0000 C   0  0
   34.0330   -1.5820    0.0000 C   0  0
   33.3180   -1.1700    0.0000 C   0  0
   32.6040   -1.5820    0.0000 C   0  0
   31.8890   -1.1700    0.0000 C   0  0
   31.1750   -1.5820    0.0000 C   0  0
   30.4600   -1.1700    0.0000 C   0  0
   29.7460   -1.5820    0.0000 C   0  0
   29.0310   -1.1700    0.0000 C   0  0
   28.3170   -1.5820    0.0000 C   0  0
   28.3170   -2.4080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)
LMGL02010213

> <Source_Id>
HMDB07320
LMGL02010213

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14005

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.6760   -2.7080    0.0000 C   0  0
   25.6760   -1.8830    0.0000 C   0  0  1  0  0  0
   24.9610   -1.4700    0.0000 C   0  0
   26.3900   -3.1200    0.0000 O   0  0
   24.2470   -1.8830    0.0000 O   0  0
   26.3900   -1.4700    0.0000 O   0  0
   19.2460   -5.5950    0.0000 C   0  0
   18.5310   -5.1830    0.0000 C   0  0
   17.8160   -5.5950    0.0000 C   0  0
   17.1020   -5.1830    0.0000 C   0  0
   17.1020   -4.3580    0.0000 C   0  0
   16.3880   -3.9450    0.0000 C   0  0
   16.3880   -3.1200    0.0000 C   0  0
   17.1020   -2.7080    0.0000 C   0  0
   17.1020   -1.8830    0.0000 C   0  0
   17.8160   -1.4700    0.0000 C   0  0
   18.5310   -1.8830    0.0000 C   0  0
   19.2460   -1.4700    0.0000 C   0  0
   19.9600   -1.8830    0.0000 C   0  0
   20.6740   -1.4700    0.0000 C   0  0
   21.3890   -1.8830    0.0000 C   0  0
   22.1030   -1.4700    0.0000 C   0  0
   22.8180   -1.8830    0.0000 C   0  0
   23.5320   -1.4700    0.0000 C   0  0
   23.5320   -0.6450    0.0000 O   0  0
   31.3920   -0.2330    0.0000 C   0  0
   30.6770   -0.6450    0.0000 C   0  0
   29.9620   -0.2330    0.0000 C   0  0
   29.9620    0.5920    0.0000 C   0  0
   29.2480    1.0050    0.0000 C   0  0
   29.2480    1.8300    0.0000 C   0  0
   29.9620    2.2420    0.0000 C   0  0
   30.6770    1.8300    0.0000 C   0  0
   31.3920    2.2420    0.0000 C   0  0
   32.1060    1.8300    0.0000 C   0  0
   32.1060    1.0050    0.0000 C   0  0
   32.8200    0.5920    0.0000 C   0  0
   32.8200   -0.2330    0.0000 C   0  0
   32.1060   -0.6450    0.0000 C   0  0
   32.1060   -1.4700    0.0000 C   0  0
   31.3920   -1.8830    0.0000 C   0  0
   30.6770   -1.4700    0.0000 C   0  0
   29.9620   -1.8830    0.0000 C   0  0
   29.2480   -1.4700    0.0000 C   0  0
   28.5340   -1.8830    0.0000 C   0  0
   27.8190   -1.4700    0.0000 C   0  0
   27.1050   -1.8830    0.0000 C   0  0
   27.1050   -2.7080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010223

> <Source_Id>
HMDB07321
LMGL02010223

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14006

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.6510   -6.1670    0.0000 C   0  0
   26.6510   -6.9920    0.0000 C   0  0  1  0  0  0
   25.9370   -7.4040    0.0000 C   0  0
   27.3660   -5.7540    0.0000 O   0  0
   25.2220   -6.9920    0.0000 O   0  0
   27.3660   -7.4040    0.0000 O   0  0
   23.0790   -8.2290    0.0000 C   0  0
   22.3640   -8.6420    0.0000 C   0  0
   22.3640   -9.4670    0.0000 C   0  0
   21.6500   -9.8790    0.0000 C   0  0
   20.9350   -9.4670    0.0000 C   0  0
   20.2210   -9.8790    0.0000 C   0  0
   19.5060   -9.4670    0.0000 C   0  0
   19.5060   -8.6420    0.0000 C   0  0
   18.7920   -8.2290    0.0000 C   0  0
   18.7920   -7.4040    0.0000 C   0  0
   19.5060   -6.9920    0.0000 C   0  0
   20.2210   -7.4040    0.0000 C   0  0
   20.9350   -6.9920    0.0000 C   0  0
   21.6500   -7.4040    0.0000 C   0  0
   22.3640   -6.9920    0.0000 C   0  0
   23.0790   -7.4040    0.0000 C   0  0
   23.7930   -6.9920    0.0000 C   0  0
   24.5080   -7.4040    0.0000 C   0  0
   24.5080   -8.2290    0.0000 O   0  0
   25.2220   -1.2170    0.0000 C   0  0
   25.2220   -2.0420    0.0000 C   0  0
   25.9370   -2.4540    0.0000 C   0  0
   25.9370   -3.2790    0.0000 C   0  0
   26.6510   -3.6920    0.0000 C   0  0
   26.6510   -4.5170    0.0000 C   0  0
   27.3660   -4.9290    0.0000 C   0  0
   28.0800   -4.5170    0.0000 C   0  0
   28.0800   -3.6920    0.0000 C   0  0
   28.7950   -3.2790    0.0000 C   0  0
   29.5090   -3.6920    0.0000 C   0  0
   30.2240   -3.2790    0.0000 C   0  0
   30.9380   -3.6920    0.0000 C   0  0
   30.9380   -4.5170    0.0000 C   0  0
   31.6520   -4.9290    0.0000 C   0  0
   31.6520   -5.7540    0.0000 C   0  0
   30.9380   -6.1670    0.0000 C   0  0
   30.9380   -6.9920    0.0000 C   0  0
   30.2240   -7.4040    0.0000 C   0  0
   29.5090   -6.9920    0.0000 C   0  0
   28.7950   -7.4040    0.0000 C   0  0
   28.0800   -6.9920    0.0000 C   0  0
   28.0800   -6.1670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07322

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14007

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.5750   -2.7740    0.0000 C   0  0
   25.5750   -1.9490    0.0000 C   0  0  1  0  0  0
   24.8600   -1.5370    0.0000 C   0  0
   26.2890   -3.1870    0.0000 O   0  0
   24.1460   -1.9490    0.0000 O   0  0
   26.2890   -1.5370    0.0000 O   0  0
   19.1440   -5.6620    0.0000 C   0  0
   18.4300   -5.2490    0.0000 C   0  0
   17.7160   -5.6620    0.0000 C   0  0
   17.0010   -5.2490    0.0000 C   0  0
   17.0010   -4.4240    0.0000 C   0  0
   16.2870   -4.0120    0.0000 C   0  0
   16.2870   -3.1870    0.0000 C   0  0
   17.0010   -2.7740    0.0000 C   0  0
   17.0010   -1.9490    0.0000 C   0  0
   17.7160   -1.5370    0.0000 C   0  0
   18.4300   -1.9490    0.0000 C   0  0
   19.1440   -1.5370    0.0000 C   0  0
   19.8590   -1.9490    0.0000 C   0  0
   20.5730   -1.5370    0.0000 C   0  0
   21.2880   -1.9490    0.0000 C   0  0
   22.0020   -1.5370    0.0000 C   0  0
   22.7170   -1.9490    0.0000 C   0  0
   23.4310   -1.5370    0.0000 C   0  0
   23.4310   -0.7120    0.0000 O   0  0
   29.8620   -0.2990    0.0000 C   0  0
   29.1470   -0.7120    0.0000 C   0  0
   28.4330   -0.2990    0.0000 C   0  0
   28.4330    0.5260    0.0000 C   0  0
   29.1470    0.9380    0.0000 C   0  0
   29.1470    1.7630    0.0000 C   0  0
   29.8620    2.1760    0.0000 C   0  0
   30.5760    1.7630    0.0000 C   0  0
   31.2900    2.1760    0.0000 C   0  0
   32.0050    1.7630    0.0000 C   0  0
   32.0050    0.9380    0.0000 C   0  0
   32.7190    0.5260    0.0000 C   0  0
   32.7190   -0.2990    0.0000 C   0  0
   32.0050   -0.7120    0.0000 C   0  0
   32.0050   -1.5370    0.0000 C   0  0
   31.2900   -1.9490    0.0000 C   0  0
   30.5760   -1.5370    0.0000 C   0  0
   29.8620   -1.9490    0.0000 C   0  0
   29.1470   -1.5370    0.0000 C   0  0
   28.4330   -1.9490    0.0000 C   0  0
   27.7180   -1.5370    0.0000 C   0  0
   27.0040   -1.9490    0.0000 C   0  0
   27.0040   -2.7740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010233

> <Source_Id>
HMDB07323
LMGL02010233

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14008

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.7520   -6.2170    0.0000 C   0  0
   26.7520   -7.0420    0.0000 C   0  0  1  0  0  0
   26.0380   -7.4540    0.0000 C   0  0
   27.4670   -5.8040    0.0000 O   0  0
   25.3230   -7.0420    0.0000 O   0  0
   27.4670   -7.4540    0.0000 O   0  0
   23.1800   -8.2790    0.0000 C   0  0
   22.4650   -8.6920    0.0000 C   0  0
   22.4650   -9.5170    0.0000 C   0  0
   21.7510   -9.9290    0.0000 C   0  0
   21.0360   -9.5170    0.0000 C   0  0
   20.3220   -9.9290    0.0000 C   0  0
   19.6080   -9.5170    0.0000 C   0  0
   19.6080   -8.6920    0.0000 C   0  0
   18.8930   -8.2790    0.0000 C   0  0
   18.8930   -7.4540    0.0000 C   0  0
   19.6080   -7.0420    0.0000 C   0  0
   20.3220   -7.4540    0.0000 C   0  0
   21.0360   -7.0420    0.0000 C   0  0
   21.7510   -7.4540    0.0000 C   0  0
   22.4650   -7.0420    0.0000 C   0  0
   23.1800   -7.4540    0.0000 C   0  0
   23.8940   -7.0420    0.0000 C   0  0
   24.6090   -7.4540    0.0000 C   0  0
   24.6090   -8.2790    0.0000 O   0  0
   26.7520   -1.2670    0.0000 C   0  0
   26.7520   -2.0920    0.0000 C   0  0
   27.4670   -2.5040    0.0000 C   0  0
   27.4670   -3.3290    0.0000 C   0  0
   26.7520   -3.7420    0.0000 C   0  0
   26.7520   -4.5670    0.0000 C   0  0
   27.4670   -4.9790    0.0000 C   0  0
   28.1810   -4.5670    0.0000 C   0  0
   28.1810   -3.7420    0.0000 C   0  0
   28.8960   -3.3290    0.0000 C   0  0
   29.6100   -3.7420    0.0000 C   0  0
   30.3240   -3.3290    0.0000 C   0  0
   31.0390   -3.7420    0.0000 C   0  0
   31.0390   -4.5670    0.0000 C   0  0
   31.7540   -4.9790    0.0000 C   0  0
   31.7540   -5.8040    0.0000 C   0  0
   31.0390   -6.2170    0.0000 C   0  0
   31.0390   -7.0420    0.0000 C   0  0
   30.3240   -7.4540    0.0000 C   0  0
   29.6100   -7.0420    0.0000 C   0  0
   28.8960   -7.4540    0.0000 C   0  0
   28.1810   -7.0420    0.0000 C   0  0
   28.1810   -6.2170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 24  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010242

> <Source_Id>
HMDB07324
LMGL02010242

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14009

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.8740   -9.0520    0.0000 C   0  0
   28.8740   -9.8770    0.0000 C   0  0  1  0  0  0
   28.1600  -10.2900    0.0000 C   0  0
   29.5890   -8.6400    0.0000 O   0  0
   27.4450   -9.8770    0.0000 O   0  0
   29.5890  -10.2900    0.0000 O   0  0
   25.3020  -11.1140    0.0000 C   0  0
   24.5880  -11.5270    0.0000 C   0  0
   24.5880  -12.3520    0.0000 C   0  0
   23.8730  -12.7640    0.0000 C   0  0
   23.1590  -12.3520    0.0000 C   0  0
   22.4440  -12.7640    0.0000 C   0  0
   21.7300  -12.3520    0.0000 C   0  0
   21.7300  -11.5270    0.0000 C   0  0
   21.0150  -11.1140    0.0000 C   0  0
   21.0150  -10.2900    0.0000 C   0  0
   21.7300   -9.8770    0.0000 C   0  0
   22.4440  -10.2900    0.0000 C   0  0
   23.1590   -9.8770    0.0000 C   0  0
   23.8730  -10.2900    0.0000 C   0  0
   24.5880   -9.8770    0.0000 C   0  0
   25.3020  -10.2900    0.0000 C   0  0
   26.0160   -9.8770    0.0000 C   0  0
   26.7310  -10.2900    0.0000 C   0  0
   26.7310  -11.1140    0.0000 O   0  0
   46.7360  -10.2900    0.0000 C   0  0
   46.0220   -9.8770    0.0000 C   0  0
   45.3070  -10.2900    0.0000 C   0  0
   44.5930   -9.8770    0.0000 C   0  0
   43.8780  -10.2900    0.0000 C   0  0
   43.1640   -9.8770    0.0000 C   0  0
   42.4490  -10.2900    0.0000 C   0  0
   41.7350   -9.8770    0.0000 C   0  0
   41.0200  -10.2900    0.0000 C   0  0
   40.3060   -9.8770    0.0000 C   0  0
   39.5910  -10.2900    0.0000 C   0  0
   38.8770   -9.8770    0.0000 C   0  0
   38.1620  -10.2900    0.0000 C   0  0
   37.4480   -9.8770    0.0000 C   0  0
   36.7340  -10.2900    0.0000 C   0  0
   36.0190   -9.8770    0.0000 C   0  0
   35.3050  -10.2900    0.0000 C   0  0
   34.5900   -9.8770    0.0000 C   0  0
   33.8760  -10.2900    0.0000 C   0  0
   33.1610   -9.8770    0.0000 C   0  0
   32.4470  -10.2900    0.0000 C   0  0
   31.7320   -9.8770    0.0000 C   0  0
   31.0180  -10.2900    0.0000 C   0  0
   30.3030   -9.8770    0.0000 C   0  0
   30.3030   -9.0520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/24:0/0:0)

> <Source_Id>
HMDB07325

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14010

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.8740   -2.0310    0.0000 C   0  0
   26.8740   -1.2060    0.0000 C   0  0  1  0  0  0
   26.1590   -0.7930    0.0000 C   0  0
   27.5880   -2.4430    0.0000 O   0  0
   25.4450   -1.2060    0.0000 O   0  0
   27.5880   -0.7930    0.0000 O   0  0
   20.4440   -4.9180    0.0000 C   0  0
   19.7290   -4.5060    0.0000 C   0  0
   19.0150   -4.9180    0.0000 C   0  0
   18.3000   -4.5060    0.0000 C   0  0
   18.3000   -3.6810    0.0000 C   0  0
   17.5860   -3.2680    0.0000 C   0  0
   17.5860   -2.4430    0.0000 C   0  0
   18.3000   -2.0310    0.0000 C   0  0
   18.3000   -1.2060    0.0000 C   0  0
   19.0150   -0.7930    0.0000 C   0  0
   19.7290   -1.2060    0.0000 C   0  0
   20.4440   -0.7930    0.0000 C   0  0
   21.1580   -1.2060    0.0000 C   0  0
   21.8730   -0.7930    0.0000 C   0  0
   22.5870   -1.2060    0.0000 C   0  0
   23.3020   -0.7930    0.0000 C   0  0
   24.0160   -1.2060    0.0000 C   0  0
   24.7300   -0.7930    0.0000 C   0  0
   24.7300    0.0320    0.0000 O   0  0
   36.1620    4.1570    0.0000 C   0  0
   36.8760    3.7440    0.0000 C   0  0
   36.8760    2.9190    0.0000 C   0  0
   37.5910    2.5070    0.0000 C   0  0
   37.5910    1.6820    0.0000 C   0  0
   38.3050    1.2690    0.0000 C   0  0
   38.3050    0.4440    0.0000 C   0  0
   39.0200    0.0320    0.0000 C   0  0
   39.0200   -0.7930    0.0000 C   0  0
   38.3050   -1.2060    0.0000 C   0  0
   37.5910   -0.7930    0.0000 C   0  0
   36.8760   -1.2060    0.0000 C   0  0
   36.1620   -0.7930    0.0000 C   0  0
   35.4480   -1.2060    0.0000 C   0  0
   34.7330   -0.7930    0.0000 C   0  0
   34.0190   -1.2060    0.0000 C   0  0
   33.3040   -0.7930    0.0000 C   0  0
   32.5900   -1.2060    0.0000 C   0  0
   31.8750   -0.7930    0.0000 C   0  0
   31.1610   -1.2060    0.0000 C   0  0
   30.4460   -0.7930    0.0000 C   0  0
   29.7320   -1.2060    0.0000 C   0  0
   29.0170   -0.7930    0.0000 C   0  0
   28.3030   -1.2060    0.0000 C   0  0
   28.3030   -2.0310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:3(9Z,12Z,15Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07326

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:3(9Z,12Z,15Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14011

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   17.5190    0.2220    0.0000 O   0  0
   16.8040    0.6340    0.0000 C   0  0
   16.0900    0.2220    0.0000 C   0  0  2  0  0  0
   16.0900   -0.6030    0.0000 C   0  0
   15.3750   -1.0160    0.0000 O   0  0
   15.3750    0.6340    0.0000 O   0  0
   18.9480    2.6970    0.0000 C   0  0
   19.6620    3.1100    0.0000 C   0  0
   19.6620    3.9340    0.0000 C   0  0
   20.3770    4.3470    0.0000 C   0  0
   21.0910    3.9340    0.0000 C   0  0
   21.8060    4.3470    0.0000 C   0  0
   22.5200    3.9340    0.0000 C   0  0
   22.5200    3.1100    0.0000 C   0  0
   23.2340    2.6970    0.0000 C   0  0
   23.2340    1.8720    0.0000 C   0  0
   22.5200    1.4600    0.0000 C   0  0
   22.5200    0.6340    0.0000 C   0  0
   21.8060    0.2220    0.0000 C   0  0
   21.0910    0.6340    0.0000 C   0  0
   20.3770    0.2220    0.0000 C   0  0
   19.6620    0.6340    0.0000 C   0  0
   18.9480    0.2220    0.0000 C   0  0
   18.2330    0.6340    0.0000 C   0  0
   18.2330    1.4600    0.0000 O   0  0
    5.3730    0.6340    0.0000 C   0  0
    6.0870    0.2220    0.0000 C   0  0
    6.8020    0.6340    0.0000 C   0  0
    7.5160    0.2220    0.0000 C   0  0
    8.2310    0.6340    0.0000 C   0  0
    8.9450    0.2220    0.0000 C   0  0
    9.6600    0.6340    0.0000 C   0  0
   10.3740    0.2220    0.0000 C   0  0
   11.0880    0.6340    0.0000 C   0  0
   11.8030    0.2220    0.0000 C   0  0
   12.5170    0.6340    0.0000 C   0  0
   13.2320    0.2220    0.0000 C   0  0
   13.9460    0.6340    0.0000 C   0  0
   14.6610    0.2220    0.0000 C   0  0
   14.6610   -0.6030    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/14:0/0:0)

> <Source_Id>
HMDB07327

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14012

> <Molecular_Formula>
C35H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.444075

$$$$

  SciTegic01210910592D

 40 39  0  0  1  0            999 V2000
   18.1320   -6.8570    0.0000 O   0  0
   17.4170   -7.2700    0.0000 C   0  0
   16.7030   -6.8570    0.0000 C   0  0  2  0  0  0
   16.7030   -6.0320    0.0000 C   0  0
   15.9880   -5.6200    0.0000 O   0  0
   15.9880   -7.2700    0.0000 O   0  0
   18.1320   -4.3820    0.0000 C   0  0
   17.4170   -4.7950    0.0000 C   0  0
   17.4170   -5.6200    0.0000 C   0  0
   18.1320   -6.0320    0.0000 C   0  0
   18.8460   -5.6200    0.0000 C   0  0
   18.8460   -4.7950    0.0000 C   0  0
   19.5610   -4.3820    0.0000 C   0  0
   20.2750   -4.7950    0.0000 C   0  0
   20.9900   -4.3820    0.0000 C   0  0
   21.7040   -4.7950    0.0000 C   0  0
   21.7040   -5.6200    0.0000 C   0  0
   22.4190   -6.0320    0.0000 C   0  0
   22.4190   -6.8570    0.0000 C   0  0
   21.7040   -7.2700    0.0000 C   0  0
   20.9900   -6.8570    0.0000 C   0  0
   20.2750   -7.2700    0.0000 C   0  0
   19.5610   -6.8570    0.0000 C   0  0
   18.8460   -7.2700    0.0000 C   0  0
   18.8460   -8.0950    0.0000 O   0  0
   10.2730   -9.7450    0.0000 C   0  0
    9.5580   -9.3320    0.0000 C   0  0
    9.5580   -8.5070    0.0000 C   0  0
    8.8440   -8.0950    0.0000 C   0  0
    8.8440   -7.2700    0.0000 C   0  0
    9.5580   -6.8570    0.0000 C   0  0
   10.2730   -7.2700    0.0000 C   0  0
   10.9870   -6.8570    0.0000 C   0  0
   11.7020   -7.2700    0.0000 C   0  0
   12.4160   -6.8570    0.0000 C   0  0
   13.1300   -7.2700    0.0000 C   0  0
   13.8450   -6.8570    0.0000 C   0  0
   14.5600   -7.2700    0.0000 C   0  0
   15.2740   -6.8570    0.0000 C   0  0
   15.2740   -6.0320    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07328

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14013

> <Molecular_Formula>
C35H58O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.428425

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   19.0960   -8.9080    0.0000 O   0  0
   18.3810   -9.3210    0.0000 C   0  0
   17.6670   -8.9080    0.0000 C   0  0  2  0  0  0
   17.6670   -8.0830    0.0000 C   0  0
   16.9520   -7.6710    0.0000 O   0  0
   16.9520   -9.3210    0.0000 O   0  0
   19.0960   -6.4330    0.0000 C   0  0
   18.3810   -6.8460    0.0000 C   0  0
   18.3810   -7.6710    0.0000 C   0  0
   19.0960   -8.0830    0.0000 C   0  0
   19.8100   -7.6710    0.0000 C   0  0
   19.8100   -6.8460    0.0000 C   0  0
   20.5250   -6.4330    0.0000 C   0  0
   21.2390   -6.8460    0.0000 C   0  0
   21.9540   -6.4330    0.0000 C   0  0
   22.6680   -6.8460    0.0000 C   0  0
   22.6680   -7.6710    0.0000 C   0  0
   23.3830   -8.0830    0.0000 C   0  0
   23.3830   -8.9080    0.0000 C   0  0
   22.6680   -9.3210    0.0000 C   0  0
   21.9540   -8.9080    0.0000 C   0  0
   21.2390   -9.3210    0.0000 C   0  0
   20.5250   -8.9080    0.0000 C   0  0
   19.8100   -9.3210    0.0000 C   0  0
   19.8100  -10.1460    0.0000 O   0  0
    6.2350   -8.9080    0.0000 C   0  0
    6.9500   -9.3210    0.0000 C   0  0
    7.6640   -8.9080    0.0000 C   0  0
    8.3790   -9.3210    0.0000 C   0  0
    9.0930   -8.9080    0.0000 C   0  0
    9.8080   -9.3210    0.0000 C   0  0
   10.5220   -8.9080    0.0000 C   0  0
   11.2370   -9.3210    0.0000 C   0  0
   11.9510   -8.9080    0.0000 C   0  0
   12.6660   -9.3210    0.0000 C   0  0
   13.3800   -8.9080    0.0000 C   0  0
   14.0950   -9.3210    0.0000 C   0  0
   14.8090   -8.9080    0.0000 C   0  0
   15.5240   -9.3210    0.0000 C   0  0
   16.2380   -8.9080    0.0000 C   0  0
   16.2380   -8.0830    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)

> <Source_Id>
HMDB07329

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14014

> <Molecular_Formula>
C36H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.459725

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   17.9310    0.6560    0.0000 O   0  0
   17.2170    1.0680    0.0000 C   0  0
   16.5020    0.6560    0.0000 C   0  0  2  0  0  0
   16.5020   -0.1690    0.0000 C   0  0
   15.7880   -0.5820    0.0000 O   0  0
   15.7880    1.0680    0.0000 O   0  0
   19.3600    3.1310    0.0000 C   0  0
   20.0750    3.5430    0.0000 C   0  0
   20.0750    4.3680    0.0000 C   0  0
   20.7890    4.7810    0.0000 C   0  0
   21.5040    4.3680    0.0000 C   0  0
   22.2180    4.7810    0.0000 C   0  0
   22.9320    4.3680    0.0000 C   0  0
   22.9320    3.5430    0.0000 C   0  0
   23.6470    3.1310    0.0000 C   0  0
   23.6470    2.3060    0.0000 C   0  0
   22.9320    1.8930    0.0000 C   0  0
   22.9320    1.0680    0.0000 C   0  0
   22.2180    0.6560    0.0000 C   0  0
   21.5040    1.0680    0.0000 C   0  0
   20.7890    0.6560    0.0000 C   0  0
   20.0750    1.0680    0.0000 C   0  0
   19.3600    0.6560    0.0000 C   0  0
   18.6460    1.0680    0.0000 C   0  0
   18.6460    1.8930    0.0000 O   0  0
    4.3560    1.0680    0.0000 C   0  0
    5.0710    0.6560    0.0000 C   0  0
    5.7850    1.0680    0.0000 C   0  0
    6.5000    0.6560    0.0000 C   0  0
    7.2140    1.0680    0.0000 C   0  0
    7.9290    0.6560    0.0000 C   0  0
    8.6430    1.0680    0.0000 C   0  0
    9.3580    0.6560    0.0000 C   0  0
   10.0720    1.0680    0.0000 C   0  0
   10.7860    0.6560    0.0000 C   0  0
   11.5010    1.0680    0.0000 C   0  0
   12.2160    0.6560    0.0000 C   0  0
   12.9300    1.0680    0.0000 C   0  0
   13.6440    0.6560    0.0000 C   0  0
   14.3590    1.0680    0.0000 C   0  0
   15.0730    0.6560    0.0000 C   0  0
   15.0730   -0.1690    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/16:0/0:0)

> <Source_Id>
HMDB07330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14015

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   17.9900   -6.5870    0.0000 O   0  0
   17.2760   -7.0000    0.0000 C   0  0
   16.5610   -6.5870    0.0000 C   0  0  2  0  0  0
   16.5610   -5.7620    0.0000 C   0  0
   15.8470   -5.3500    0.0000 O   0  0
   15.8470   -7.0000    0.0000 O   0  0
   17.9900   -4.1120    0.0000 C   0  0
   17.2760   -4.5250    0.0000 C   0  0
   17.2760   -5.3500    0.0000 C   0  0
   17.9900   -5.7620    0.0000 C   0  0
   18.7040   -5.3500    0.0000 C   0  0
   18.7040   -4.5250    0.0000 C   0  0
   19.4190   -4.1120    0.0000 C   0  0
   20.1340   -4.5250    0.0000 C   0  0
   20.8480   -4.1120    0.0000 C   0  0
   21.5620   -4.5250    0.0000 C   0  0
   21.5620   -5.3500    0.0000 C   0  0
   22.2770   -5.7620    0.0000 C   0  0
   22.2770   -6.5870    0.0000 C   0  0
   21.5620   -7.0000    0.0000 C   0  0
   20.8480   -6.5870    0.0000 C   0  0
   20.1340   -7.0000    0.0000 C   0  0
   19.4190   -6.5870    0.0000 C   0  0
   18.7040   -7.0000    0.0000 C   0  0
   18.7040   -7.8250    0.0000 O   0  0
   10.8450  -10.7120    0.0000 C   0  0
   10.1310  -10.3000    0.0000 C   0  0
   10.1310   -9.4750    0.0000 C   0  0
    9.4160   -9.0620    0.0000 C   0  0
    9.4160   -8.2370    0.0000 C   0  0
    8.7020   -7.8250    0.0000 C   0  0
    8.7020   -7.0000    0.0000 C   0  0
    9.4160   -6.5870    0.0000 C   0  0
   10.1310   -7.0000    0.0000 C   0  0
   10.8450   -6.5870    0.0000 C   0  0
   11.5600   -7.0000    0.0000 C   0  0
   12.2740   -6.5870    0.0000 C   0  0
   12.9890   -7.0000    0.0000 C   0  0
   13.7030   -6.5870    0.0000 C   0  0
   14.4180   -7.0000    0.0000 C   0  0
   15.1320   -6.5870    0.0000 C   0  0
   15.1320   -5.7620    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07331

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14016

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.3160    1.0830    0.0000 O   0  0
   17.6010    1.4960    0.0000 C   0  0
   16.8870    1.0830    0.0000 C   0  0  2  0  0  0
   16.8870    0.2580    0.0000 C   0  0
   16.1720   -0.1540    0.0000 O   0  0
   16.1720    1.4960    0.0000 O   0  0
   19.7440    3.5580    0.0000 C   0  0
   20.4590    3.9700    0.0000 C   0  0
   20.4590    4.7960    0.0000 C   0  0
   21.1740    5.2080    0.0000 C   0  0
   21.8880    4.7960    0.0000 C   0  0
   22.6020    5.2080    0.0000 C   0  0
   23.3170    4.7960    0.0000 C   0  0
   23.3170    3.9700    0.0000 C   0  0
   24.0310    3.5580    0.0000 C   0  0
   24.0310    2.7330    0.0000 C   0  0
   23.3170    2.3200    0.0000 C   0  0
   23.3170    1.4960    0.0000 C   0  0
   22.6020    1.0830    0.0000 C   0  0
   21.8880    1.4960    0.0000 C   0  0
   21.1740    1.0830    0.0000 C   0  0
   20.4590    1.4960    0.0000 C   0  0
   19.7440    1.0830    0.0000 C   0  0
   19.0300    1.4960    0.0000 C   0  0
   19.0300    2.3200    0.0000 O   0  0
    3.3120    1.4960    0.0000 C   0  0
    4.0260    1.0830    0.0000 C   0  0
    4.7410    1.4960    0.0000 C   0  0
    5.4550    1.0830    0.0000 C   0  0
    6.1700    1.4960    0.0000 C   0  0
    6.8840    1.0830    0.0000 C   0  0
    7.5980    1.4960    0.0000 C   0  0
    8.3130    1.0830    0.0000 C   0  0
    9.0280    1.4960    0.0000 C   0  0
    9.7420    1.0830    0.0000 C   0  0
   10.4560    1.4960    0.0000 C   0  0
   11.1710    1.0830    0.0000 C   0  0
   11.8850    1.4960    0.0000 C   0  0
   12.6000    1.0830    0.0000 C   0  0
   13.3140    1.4960    0.0000 C   0  0
   14.0290    1.0830    0.0000 C   0  0
   14.7430    1.4960    0.0000 C   0  0
   15.4580    1.0830    0.0000 C   0  0
   15.4580    0.2580    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:0/0:0)

> <Source_Id>
HMDB07332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14017

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.3460   -7.0400    0.0000 O   0  0
   17.6320   -7.4520    0.0000 C   0  0
   16.9170   -7.0400    0.0000 C   0  0  2  0  0  0
   16.9170   -6.2150    0.0000 C   0  0
   16.2030   -5.8020    0.0000 O   0  0
   16.2030   -7.4520    0.0000 O   0  0
   18.3460   -4.5650    0.0000 C   0  0
   17.6320   -4.9780    0.0000 C   0  0
   17.6320   -5.8020    0.0000 C   0  0
   18.3460   -6.2150    0.0000 C   0  0
   19.0610   -5.8020    0.0000 C   0  0
   19.0610   -4.9780    0.0000 C   0  0
   19.7750   -4.5650    0.0000 C   0  0
   20.4900   -4.9780    0.0000 C   0  0
   21.2040   -4.5650    0.0000 C   0  0
   21.9190   -4.9780    0.0000 C   0  0
   21.9190   -5.8020    0.0000 C   0  0
   22.6330   -6.2150    0.0000 C   0  0
   22.6330   -7.0400    0.0000 C   0  0
   21.9190   -7.4520    0.0000 C   0  0
   21.2040   -7.0400    0.0000 C   0  0
   20.4900   -7.4520    0.0000 C   0  0
   19.7750   -7.0400    0.0000 C   0  0
   19.0610   -7.4520    0.0000 C   0  0
   19.0610   -8.2780    0.0000 O   0  0
    9.7730  -11.1650    0.0000 C   0  0
    9.0580  -10.7520    0.0000 C   0  0
    9.0580   -9.9280    0.0000 C   0  0
    8.3440   -9.5150    0.0000 C   0  0
    8.3440   -8.6900    0.0000 C   0  0
    7.6290   -8.2780    0.0000 C   0  0
    7.6290   -7.4520    0.0000 C   0  0
    8.3440   -7.0400    0.0000 C   0  0
    9.0580   -7.4520    0.0000 C   0  0
    9.7730   -7.0400    0.0000 C   0  0
   10.4870   -7.4520    0.0000 C   0  0
   11.2020   -7.0400    0.0000 C   0  0
   11.9160   -7.4520    0.0000 C   0  0
   12.6300   -7.0400    0.0000 C   0  0
   13.3450   -7.4520    0.0000 C   0  0
   14.0600   -7.0400    0.0000 C   0  0
   14.7740   -7.4520    0.0000 C   0  0
   15.4880   -7.0400    0.0000 C   0  0
   15.4880   -6.2150    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07333

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14018

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.7420   -6.3100    0.0000 O   0  0
   17.0280   -6.7220    0.0000 C   0  0
   16.3130   -6.3100    0.0000 C   0  0  2  0  0  0
   16.3130   -5.4850    0.0000 C   0  0
   15.5990   -5.0720    0.0000 O   0  0
   15.5990   -6.7220    0.0000 O   0  0
   17.7420   -3.8350    0.0000 C   0  0
   17.0280   -4.2470    0.0000 C   0  0
   17.0280   -5.0720    0.0000 C   0  0
   17.7420   -5.4850    0.0000 C   0  0
   18.4570   -5.0720    0.0000 C   0  0
   18.4570   -4.2470    0.0000 C   0  0
   19.1710   -3.8350    0.0000 C   0  0
   19.8860   -4.2470    0.0000 C   0  0
   20.6000   -3.8350    0.0000 C   0  0
   21.3150   -4.2470    0.0000 C   0  0
   21.3150   -5.0720    0.0000 C   0  0
   22.0290   -5.4850    0.0000 C   0  0
   22.0290   -6.3100    0.0000 C   0  0
   21.3150   -6.7220    0.0000 C   0  0
   20.6000   -6.3100    0.0000 C   0  0
   19.8860   -6.7220    0.0000 C   0  0
   19.1710   -6.3100    0.0000 C   0  0
   18.4570   -6.7220    0.0000 C   0  0
   18.4570   -7.5470    0.0000 O   0  0
   11.3120  -11.6720    0.0000 C   0  0
   10.5980  -11.2600    0.0000 C   0  0
   10.5980  -10.4350    0.0000 C   0  0
    9.8830  -10.0220    0.0000 C   0  0
    9.8830   -9.1970    0.0000 C   0  0
    9.1690   -8.7850    0.0000 C   0  0
    9.1690   -7.9600    0.0000 C   0  0
    8.4540   -7.5470    0.0000 C   0  0
    8.4540   -6.7220    0.0000 C   0  0
    9.1690   -6.3100    0.0000 C   0  0
    9.8830   -6.7220    0.0000 C   0  0
   10.5980   -6.3100    0.0000 C   0  0
   11.3120   -6.7220    0.0000 C   0  0
   12.0270   -6.3100    0.0000 C   0  0
   12.7410   -6.7220    0.0000 C   0  0
   13.4560   -6.3100    0.0000 C   0  0
   14.1700   -6.7220    0.0000 C   0  0
   14.8840   -6.3100    0.0000 C   0  0
   14.8840   -5.4850    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07334

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14019

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.9350   -6.3890    0.0000 O   0  0
   17.2200   -6.8020    0.0000 C   0  0
   16.5060   -6.3890    0.0000 C   0  0  2  0  0  0
   16.5060   -5.5640    0.0000 C   0  0
   15.7910   -5.1520    0.0000 O   0  0
   15.7910   -6.8020    0.0000 O   0  0
   17.9350   -3.9140    0.0000 C   0  0
   17.2200   -4.3260    0.0000 C   0  0
   17.2200   -5.1520    0.0000 C   0  0
   17.9350   -5.5640    0.0000 C   0  0
   18.6490   -5.1520    0.0000 C   0  0
   18.6490   -4.3260    0.0000 C   0  0
   19.3640   -3.9140    0.0000 C   0  0
   20.0780   -4.3260    0.0000 C   0  0
   20.7930   -3.9140    0.0000 C   0  0
   21.5070   -4.3260    0.0000 C   0  0
   21.5070   -5.1520    0.0000 C   0  0
   22.2220   -5.5640    0.0000 C   0  0
   22.2220   -6.3890    0.0000 C   0  0
   21.5070   -6.8020    0.0000 C   0  0
   20.7930   -6.3890    0.0000 C   0  0
   20.0780   -6.8020    0.0000 C   0  0
   19.3640   -6.3890    0.0000 C   0  0
   18.6490   -6.8020    0.0000 C   0  0
   18.6490   -7.6260    0.0000 O   0  0
   11.5050   -9.2760    0.0000 C   0  0
   10.7900   -8.8640    0.0000 C   0  0
   10.0760   -9.2760    0.0000 C   0  0
    9.3610   -8.8640    0.0000 C   0  0
    8.6470   -9.2760    0.0000 C   0  0
    7.9320   -8.8640    0.0000 C   0  0
    7.9320   -8.0390    0.0000 C   0  0
    8.6470   -7.6260    0.0000 C   0  0
    8.6470   -6.8020    0.0000 C   0  0
    9.3610   -6.3890    0.0000 C   0  0
   10.0760   -6.8020    0.0000 C   0  0
   10.7900   -6.3890    0.0000 C   0  0
   11.5050   -6.8020    0.0000 C   0  0
   12.2190   -6.3890    0.0000 C   0  0
   12.9340   -6.8020    0.0000 C   0  0
   13.6480   -6.3890    0.0000 C   0  0
   14.3620   -6.8020    0.0000 C   0  0
   15.0770   -6.3890    0.0000 C   0  0
   15.0770   -5.5640    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14020

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.3690   -2.0670    0.0000 O   0  0
   15.6550   -1.6550    0.0000 C   0  0
   14.9400   -2.0670    0.0000 C   0  0  2  0  0  0
   14.9400   -2.8920    0.0000 C   0  0
   14.2260   -3.3050    0.0000 O   0  0
   14.2260   -1.6550    0.0000 O   0  0
   17.7980    0.4080    0.0000 C   0  0
   18.5130    0.8200    0.0000 C   0  0
   18.5130    1.6450    0.0000 C   0  0
   19.2270    2.0580    0.0000 C   0  0
   19.9420    1.6450    0.0000 C   0  0
   20.6560    2.0580    0.0000 C   0  0
   21.3710    1.6450    0.0000 C   0  0
   21.3710    0.8200    0.0000 C   0  0
   22.0850    0.4080    0.0000 C   0  0
   22.0850   -0.4170    0.0000 C   0  0
   21.3710   -0.8300    0.0000 C   0  0
   21.3710   -1.6550    0.0000 C   0  0
   20.6560   -2.0670    0.0000 C   0  0
   19.9420   -1.6550    0.0000 C   0  0
   19.2270   -2.0670    0.0000 C   0  0
   18.5130   -1.6550    0.0000 C   0  0
   17.7980   -2.0670    0.0000 C   0  0
   17.0840   -1.6550    0.0000 C   0  0
   17.0840   -0.8300    0.0000 O   0  0
   12.0830   -2.8920    0.0000 C   0  0
   11.3680   -3.3050    0.0000 C   0  0
   11.3680   -4.1300    0.0000 C   0  0
   10.6540   -4.5420    0.0000 C   0  0
   10.6540   -5.3670    0.0000 C   0  0
    9.9390   -5.7800    0.0000 C   0  0
    9.2250   -5.3670    0.0000 C   0  0
    9.2250   -4.5420    0.0000 C   0  0
    8.5100   -4.1300    0.0000 C   0  0
    8.5100   -3.3050    0.0000 C   0  0
    9.2250   -2.8920    0.0000 C   0  0
    9.2250   -2.0670    0.0000 C   0  0
    9.9390   -1.6550    0.0000 C   0  0
   10.6540   -2.0670    0.0000 C   0  0
   11.3680   -1.6550    0.0000 C   0  0
   12.0830   -2.0670    0.0000 C   0  0
   12.7970   -1.6550    0.0000 C   0  0
   13.5120   -2.0670    0.0000 C   0  0
   13.5120   -2.8920    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07336

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14021

> <Molecular_Formula>
C39H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.459725

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.9350   -6.2710    0.0000 O   0  0
   17.2200   -6.6840    0.0000 C   0  0
   16.5060   -6.2710    0.0000 C   0  0  2  0  0  0
   16.5060   -5.4460    0.0000 C   0  0
   15.7910   -5.0340    0.0000 O   0  0
   15.7910   -6.6840    0.0000 O   0  0
   17.9350   -3.7960    0.0000 C   0  0
   17.2200   -4.2090    0.0000 C   0  0
   17.2200   -5.0340    0.0000 C   0  0
   17.9350   -5.4460    0.0000 C   0  0
   18.6490   -5.0340    0.0000 C   0  0
   18.6490   -4.2090    0.0000 C   0  0
   19.3640   -3.7960    0.0000 C   0  0
   20.0780   -4.2090    0.0000 C   0  0
   20.7930   -3.7960    0.0000 C   0  0
   21.5070   -4.2090    0.0000 C   0  0
   21.5070   -5.0340    0.0000 C   0  0
   22.2220   -5.4460    0.0000 C   0  0
   22.2220   -6.2710    0.0000 C   0  0
   21.5070   -6.6840    0.0000 C   0  0
   20.7930   -6.2710    0.0000 C   0  0
   20.0780   -6.6840    0.0000 C   0  0
   19.3640   -6.2710    0.0000 C   0  0
   18.6490   -6.6840    0.0000 C   0  0
   18.6490   -7.5090    0.0000 O   0  0
   10.7900  -10.3960    0.0000 C   0  0
   10.0760   -9.9840    0.0000 C   0  0
    9.3610  -10.3960    0.0000 C   0  0
    8.6470   -9.9840    0.0000 C   0  0
    8.6470   -9.1590    0.0000 C   0  0
    7.9320   -8.7460    0.0000 C   0  0
    7.9320   -7.9210    0.0000 C   0  0
    8.6470   -7.5090    0.0000 C   0  0
    8.6470   -6.6840    0.0000 C   0  0
    9.3610   -6.2710    0.0000 C   0  0
   10.0760   -6.6840    0.0000 C   0  0
   10.7900   -6.2710    0.0000 C   0  0
   11.5050   -6.6840    0.0000 C   0  0
   12.2190   -6.2710    0.0000 C   0  0
   12.9340   -6.6840    0.0000 C   0  0
   13.6480   -6.2710    0.0000 C   0  0
   14.3620   -6.6840    0.0000 C   0  0
   15.0770   -6.2710    0.0000 C   0  0
   15.0770   -5.4460    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07337

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14022

> <Molecular_Formula>
C39H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.459725

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.3690   -1.9310    0.0000 O   0  0
   15.6550   -1.5190    0.0000 C   0  0
   14.9400   -1.9310    0.0000 C   0  0  2  0  0  0
   14.9400   -2.7560    0.0000 C   0  0
   14.2260   -3.1690    0.0000 O   0  0
   14.2260   -1.5190    0.0000 O   0  0
   17.7980    0.5440    0.0000 C   0  0
   18.5130    0.9560    0.0000 C   0  0
   18.5130    1.7810    0.0000 C   0  0
   19.2270    2.1940    0.0000 C   0  0
   19.9420    1.7810    0.0000 C   0  0
   20.6560    2.1940    0.0000 C   0  0
   21.3710    1.7810    0.0000 C   0  0
   21.3710    0.9560    0.0000 C   0  0
   22.0850    0.5440    0.0000 C   0  0
   22.0850   -0.2810    0.0000 C   0  0
   21.3710   -0.6940    0.0000 C   0  0
   21.3710   -1.5190    0.0000 C   0  0
   20.6560   -1.9310    0.0000 C   0  0
   19.9420   -1.5190    0.0000 C   0  0
   19.2270   -1.9310    0.0000 C   0  0
   18.5130   -1.5190    0.0000 C   0  0
   17.7980   -1.9310    0.0000 C   0  0
   17.0840   -1.5190    0.0000 C   0  0
   17.0840   -0.6940    0.0000 O   0  0
   12.7970   -3.9940    0.0000 C   0  0
   12.0830   -4.4060    0.0000 C   0  0
   12.0830   -5.2310    0.0000 C   0  0
   11.3680   -5.6440    0.0000 C   0  0
   10.6540   -5.2310    0.0000 C   0  0
    9.9390   -5.6440    0.0000 C   0  0
    9.2250   -5.2310    0.0000 C   0  0
    9.2250   -4.4060    0.0000 C   0  0
    8.5100   -3.9940    0.0000 C   0  0
    8.5100   -3.1690    0.0000 C   0  0
    9.2250   -2.7560    0.0000 C   0  0
    9.2250   -1.9310    0.0000 C   0  0
    9.9390   -1.5190    0.0000 C   0  0
   10.6540   -1.9310    0.0000 C   0  0
   11.3680   -1.5190    0.0000 C   0  0
   12.0830   -1.9310    0.0000 C   0  0
   12.7970   -1.5190    0.0000 C   0  0
   13.5120   -1.9310    0.0000 C   0  0
   13.5120   -2.7560    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07338

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14023

> <Molecular_Formula>
C39H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.444075

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.6750    1.5040    0.0000 O   0  0
   17.9610    1.9170    0.0000 C   0  0
   17.2460    1.5040    0.0000 C   0  0  2  0  0  0
   17.2460    0.6790    0.0000 C   0  0
   16.5320    0.2670    0.0000 O   0  0
   16.5320    1.9170    0.0000 O   0  0
   20.1040    3.9790    0.0000 C   0  0
   20.8190    4.3920    0.0000 C   0  0
   20.8190    5.2170    0.0000 C   0  0
   21.5330    5.6290    0.0000 C   0  0
   22.2480    5.2170    0.0000 C   0  0
   22.9620    5.6290    0.0000 C   0  0
   23.6770    5.2170    0.0000 C   0  0
   23.6770    4.3920    0.0000 C   0  0
   24.3910    3.9790    0.0000 C   0  0
   24.3910    3.1540    0.0000 C   0  0
   23.6770    2.7420    0.0000 C   0  0
   23.6770    1.9170    0.0000 C   0  0
   22.9620    1.5040    0.0000 C   0  0
   22.2480    1.9170    0.0000 C   0  0
   21.5330    1.5040    0.0000 C   0  0
   20.8190    1.9170    0.0000 C   0  0
   20.1040    1.5040    0.0000 C   0  0
   19.3900    1.9170    0.0000 C   0  0
   19.3900    2.7420    0.0000 O   0  0
    2.2430    1.9170    0.0000 C   0  0
    2.9570    1.5040    0.0000 C   0  0
    3.6720    1.9170    0.0000 C   0  0
    4.3860    1.5040    0.0000 C   0  0
    5.1000    1.9170    0.0000 C   0  0
    5.8150    1.5040    0.0000 C   0  0
    6.5290    1.9170    0.0000 C   0  0
    7.2440    1.5040    0.0000 C   0  0
    7.9580    1.9170    0.0000 C   0  0
    8.6730    1.5040    0.0000 C   0  0
    9.3870    1.9170    0.0000 C   0  0
   10.1020    1.5040    0.0000 C   0  0
   10.8160    1.9170    0.0000 C   0  0
   11.5310    1.5040    0.0000 C   0  0
   12.2450    1.9170    0.0000 C   0  0
   12.9600    1.5040    0.0000 C   0  0
   13.6740    1.9170    0.0000 C   0  0
   14.3890    1.5040    0.0000 C   0  0
   15.1030    1.9170    0.0000 C   0  0
   15.8180    1.5040    0.0000 C   0  0
   15.8180    0.6790    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:0/0:0)

> <Source_Id>
HMDB07339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14024

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.0940   -6.7550    0.0000 O   0  0
   17.3800   -7.1680    0.0000 C   0  0
   16.6650   -6.7550    0.0000 C   0  0  2  0  0  0
   16.6650   -5.9300    0.0000 C   0  0
   15.9500   -5.5180    0.0000 O   0  0
   15.9500   -7.1680    0.0000 O   0  0
   18.0940   -4.2800    0.0000 C   0  0
   17.3800   -4.6920    0.0000 C   0  0
   17.3800   -5.5180    0.0000 C   0  0
   18.0940   -5.9300    0.0000 C   0  0
   18.8080   -5.5180    0.0000 C   0  0
   18.8080   -4.6920    0.0000 C   0  0
   19.5230   -4.2800    0.0000 C   0  0
   20.2370   -4.6920    0.0000 C   0  0
   20.9520   -4.2800    0.0000 C   0  0
   21.6660   -4.6920    0.0000 C   0  0
   21.6660   -5.5180    0.0000 C   0  0
   22.3810   -5.9300    0.0000 C   0  0
   22.3810   -6.7550    0.0000 C   0  0
   21.6660   -7.1680    0.0000 C   0  0
   20.9520   -6.7550    0.0000 C   0  0
   20.2370   -7.1680    0.0000 C   0  0
   19.5230   -6.7550    0.0000 C   0  0
   18.8080   -7.1680    0.0000 C   0  0
   18.8080   -7.9920    0.0000 O   0  0
   10.2350  -12.1180    0.0000 C   0  0
    9.5200  -11.7050    0.0000 C   0  0
    9.5200  -10.8800    0.0000 C   0  0
    8.8060  -10.4680    0.0000 C   0  0
    8.8060   -9.6420    0.0000 C   0  0
    8.0910   -9.2300    0.0000 C   0  0
    8.0910   -8.4050    0.0000 C   0  0
    7.3770   -7.9920    0.0000 C   0  0
    7.3770   -7.1680    0.0000 C   0  0
    8.0910   -6.7550    0.0000 C   0  0
    8.8060   -7.1680    0.0000 C   0  0
    9.5200   -6.7550    0.0000 C   0  0
   10.2350   -7.1680    0.0000 C   0  0
   10.9490   -6.7550    0.0000 C   0  0
   11.6640   -7.1680    0.0000 C   0  0
   12.3780   -6.7550    0.0000 C   0  0
   13.0930   -7.1680    0.0000 C   0  0
   13.8070   -6.7550    0.0000 C   0  0
   14.5220   -7.1680    0.0000 C   0  0
   15.2360   -6.7550    0.0000 C   0  0
   15.2360   -5.9300    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07340

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14025

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.2780   -6.8310    0.0000 O   0  0
   17.5640   -7.2440    0.0000 C   0  0
   16.8490   -6.8310    0.0000 C   0  0  2  0  0  0
   16.8490   -6.0060    0.0000 C   0  0
   16.1350   -5.5940    0.0000 O   0  0
   16.1350   -7.2440    0.0000 O   0  0
   18.2780   -4.3560    0.0000 C   0  0
   17.5640   -4.7680    0.0000 C   0  0
   17.5640   -5.5940    0.0000 C   0  0
   18.2780   -6.0060    0.0000 C   0  0
   18.9930   -5.5940    0.0000 C   0  0
   18.9930   -4.7680    0.0000 C   0  0
   19.7070   -4.3560    0.0000 C   0  0
   20.4220   -4.7680    0.0000 C   0  0
   21.1360   -4.3560    0.0000 C   0  0
   21.8510   -4.7680    0.0000 C   0  0
   21.8510   -5.5940    0.0000 C   0  0
   22.5650   -6.0060    0.0000 C   0  0
   22.5650   -6.8310    0.0000 C   0  0
   21.8510   -7.2440    0.0000 C   0  0
   21.1360   -6.8310    0.0000 C   0  0
   20.4220   -7.2440    0.0000 C   0  0
   19.7070   -6.8310    0.0000 C   0  0
   18.9930   -7.2440    0.0000 C   0  0
   18.9930   -8.0680    0.0000 O   0  0
   10.4190   -9.7180    0.0000 C   0  0
    9.7050   -9.3060    0.0000 C   0  0
    8.9900   -9.7180    0.0000 C   0  0
    8.2760   -9.3060    0.0000 C   0  0
    7.5610   -9.7180    0.0000 C   0  0
    6.8470   -9.3060    0.0000 C   0  0
    6.8470   -8.4810    0.0000 C   0  0
    7.5610   -8.0680    0.0000 C   0  0
    7.5610   -7.2440    0.0000 C   0  0
    8.2760   -6.8310    0.0000 C   0  0
    8.9900   -7.2440    0.0000 C   0  0
    9.7050   -6.8310    0.0000 C   0  0
   10.4190   -7.2440    0.0000 C   0  0
   11.1340   -6.8310    0.0000 C   0  0
   11.8480   -7.2440    0.0000 C   0  0
   12.5620   -6.8310    0.0000 C   0  0
   13.2770   -7.2440    0.0000 C   0  0
   13.9910   -6.8310    0.0000 C   0  0
   14.7060   -7.2440    0.0000 C   0  0
   15.4200   -6.8310    0.0000 C   0  0
   15.4200   -6.0060    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07341

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14026

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.0450   -4.6200    0.0000 O   0  0
   15.3310   -5.0330    0.0000 C   0  0
   14.6160   -4.6200    0.0000 C   0  0  2  0  0  0
   14.6160   -3.7950    0.0000 C   0  0
   13.9020   -3.3830    0.0000 O   0  0
   13.9020   -5.0330    0.0000 O   0  0
   16.0450   -2.1450    0.0000 C   0  0
   15.3310   -2.5580    0.0000 C   0  0
   15.3310   -3.3830    0.0000 C   0  0
   16.0450   -3.7950    0.0000 C   0  0
   16.7600   -3.3830    0.0000 C   0  0
   16.7600   -2.5580    0.0000 C   0  0
   17.4740   -2.1450    0.0000 C   0  0
   18.1890   -2.5580    0.0000 C   0  0
   18.9030   -2.1450    0.0000 C   0  0
   19.6180   -2.5580    0.0000 C   0  0
   19.6180   -3.3830    0.0000 C   0  0
   20.3320   -3.7950    0.0000 C   0  0
   20.3320   -4.6200    0.0000 C   0  0
   19.6180   -5.0330    0.0000 C   0  0
   18.9030   -4.6200    0.0000 C   0  0
   18.1890   -5.0330    0.0000 C   0  0
   17.4740   -4.6200    0.0000 C   0  0
   16.7600   -5.0330    0.0000 C   0  0
   16.7600   -5.8580    0.0000 O   0  0
   13.9020  -12.4580    0.0000 C   0  0
   13.1870  -12.0450    0.0000 C   0  0
   13.1870  -11.2200    0.0000 C   0  0
   12.4730  -10.8080    0.0000 C   0  0
   12.4730   -9.9830    0.0000 C   0  0
   11.7580   -9.5700    0.0000 C   0  0
   11.7580   -8.7450    0.0000 C   0  0
   11.0440   -8.3330    0.0000 C   0  0
   10.3290   -8.7450    0.0000 C   0  0
    9.6150   -8.3330    0.0000 C   0  0
    9.6150   -7.5080    0.0000 C   0  0
    8.9000   -7.0950    0.0000 C   0  0
    8.9000   -6.2700    0.0000 C   0  0
    9.6150   -5.8580    0.0000 C   0  0
    9.6150   -5.0330    0.0000 C   0  0
   10.3290   -4.6200    0.0000 C   0  0
   11.0440   -5.0330    0.0000 C   0  0
   11.7580   -4.6200    0.0000 C   0  0
   12.4730   -5.0330    0.0000 C   0  0
   13.1870   -4.6200    0.0000 C   0  0
   13.1870   -3.7950    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07342

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14027

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.7630   -1.6950    0.0000 O   0  0
   16.0490   -1.2820    0.0000 C   0  0
   15.3340   -1.6950    0.0000 C   0  0  2  0  0  0
   15.3340   -2.5200    0.0000 C   0  0
   14.6200   -2.9320    0.0000 O   0  0
   14.6200   -1.2820    0.0000 O   0  0
   18.1920    0.7800    0.0000 C   0  0
   18.9070    1.1930    0.0000 C   0  0
   18.9070    2.0180    0.0000 C   0  0
   19.6210    2.4300    0.0000 C   0  0
   20.3360    2.0180    0.0000 C   0  0
   21.0500    2.4300    0.0000 C   0  0
   21.7640    2.0180    0.0000 C   0  0
   21.7640    1.1930    0.0000 C   0  0
   22.4790    0.7800    0.0000 C   0  0
   22.4790   -0.0450    0.0000 C   0  0
   21.7640   -0.4570    0.0000 C   0  0
   21.7640   -1.2820    0.0000 C   0  0
   21.0500   -1.6950    0.0000 C   0  0
   20.3360   -1.2820    0.0000 C   0  0
   19.6210   -1.6950    0.0000 C   0  0
   18.9070   -1.2820    0.0000 C   0  0
   18.1920   -1.6950    0.0000 C   0  0
   17.4780   -1.2820    0.0000 C   0  0
   17.4780   -0.4570    0.0000 O   0  0
   11.0470   -2.5200    0.0000 C   0  0
   10.3330   -2.9320    0.0000 C   0  0
   10.3330   -3.7570    0.0000 C   0  0
    9.6180   -4.1700    0.0000 C   0  0
    9.6180   -4.9950    0.0000 C   0  0
    8.9040   -5.4070    0.0000 C   0  0
    8.1900   -4.9950    0.0000 C   0  0
    8.1900   -4.1700    0.0000 C   0  0
    7.4750   -3.7570    0.0000 C   0  0
    7.4750   -2.9320    0.0000 C   0  0
    8.1900   -2.5200    0.0000 C   0  0
    8.1900   -1.6950    0.0000 C   0  0
    8.9040   -1.2820    0.0000 C   0  0
    9.6180   -1.6950    0.0000 C   0  0
   10.3330   -1.2820    0.0000 C   0  0
   11.0470   -1.6950    0.0000 C   0  0
   11.7620   -1.2820    0.0000 C   0  0
   12.4760   -1.6950    0.0000 C   0  0
   13.1910   -1.2820    0.0000 C   0  0
   13.9050   -1.6950    0.0000 C   0  0
   13.9050   -2.5200    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07343

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14028

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.4400   -5.0000    0.0000 O   0  0
   15.7260   -5.4130    0.0000 C   0  0
   15.0110   -5.0000    0.0000 C   0  0  2  0  0  0
   15.0110   -4.1750    0.0000 C   0  0
   14.2970   -3.7630    0.0000 O   0  0
   14.2970   -5.4130    0.0000 O   0  0
   16.4400   -2.5250    0.0000 C   0  0
   15.7260   -2.9380    0.0000 C   0  0
   15.7260   -3.7630    0.0000 C   0  0
   16.4400   -4.1750    0.0000 C   0  0
   17.1550   -3.7630    0.0000 C   0  0
   17.1550   -2.9380    0.0000 C   0  0
   17.8690   -2.5250    0.0000 C   0  0
   18.5840   -2.9380    0.0000 C   0  0
   19.2980   -2.5250    0.0000 C   0  0
   20.0120   -2.9380    0.0000 C   0  0
   20.0120   -3.7630    0.0000 C   0  0
   20.7270   -4.1750    0.0000 C   0  0
   20.7270   -5.0000    0.0000 C   0  0
   20.0120   -5.4130    0.0000 C   0  0
   19.2980   -5.0000    0.0000 C   0  0
   18.5840   -5.4130    0.0000 C   0  0
   17.8690   -5.0000    0.0000 C   0  0
   17.1550   -5.4130    0.0000 C   0  0
   17.1550   -6.2380    0.0000 O   0  0
   10.7240   -6.6500    0.0000 C   0  0
   11.4390   -6.2380    0.0000 C   0  0
   12.1530   -6.6500    0.0000 C   0  0
   12.1530   -7.4750    0.0000 C   0  0
   12.8680   -7.8880    0.0000 C   0  0
   12.8680   -8.7130    0.0000 C   0  0
   12.1530   -9.1250    0.0000 C   0  0
   11.4390   -8.7130    0.0000 C   0  0
   10.7240   -9.1250    0.0000 C   0  0
   10.0100   -8.7130    0.0000 C   0  0
   10.0100   -7.8880    0.0000 C   0  0
    9.2950   -7.4750    0.0000 C   0  0
    9.2950   -6.6500    0.0000 C   0  0
   10.0100   -6.2380    0.0000 C   0  0
   10.0100   -5.4130    0.0000 C   0  0
   10.7240   -5.0000    0.0000 C   0  0
   11.4390   -5.4130    0.0000 C   0  0
   12.1530   -5.0000    0.0000 C   0  0
   12.8680   -5.4130    0.0000 C   0  0
   13.5820   -5.0000    0.0000 C   0  0
   13.5820   -4.1750    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07344

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14029

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.7630   -1.5640    0.0000 O   0  0
   16.0490   -1.1520    0.0000 C   0  0
   15.3340   -1.5640    0.0000 C   0  0  2  0  0  0
   15.3340   -2.3890    0.0000 C   0  0
   14.6200   -2.8020    0.0000 O   0  0
   14.6200   -1.1520    0.0000 O   0  0
   18.1920    0.9110    0.0000 C   0  0
   18.9070    1.3230    0.0000 C   0  0
   18.9070    2.1480    0.0000 C   0  0
   19.6210    2.5610    0.0000 C   0  0
   20.3360    2.1480    0.0000 C   0  0
   21.0500    2.5610    0.0000 C   0  0
   21.7640    2.1480    0.0000 C   0  0
   21.7640    1.3230    0.0000 C   0  0
   22.4790    0.9110    0.0000 C   0  0
   22.4790    0.0860    0.0000 C   0  0
   21.7640   -0.3270    0.0000 C   0  0
   21.7640   -1.1520    0.0000 C   0  0
   21.0500   -1.5640    0.0000 C   0  0
   20.3360   -1.1520    0.0000 C   0  0
   19.6210   -1.5640    0.0000 C   0  0
   18.9070   -1.1520    0.0000 C   0  0
   18.1920   -1.5640    0.0000 C   0  0
   17.4780   -1.1520    0.0000 C   0  0
   17.4780   -0.3270    0.0000 O   0  0
   11.7620   -3.6270    0.0000 C   0  0
   11.0470   -4.0390    0.0000 C   0  0
   11.0470   -4.8640    0.0000 C   0  0
   10.3330   -5.2770    0.0000 C   0  0
    9.6180   -4.8640    0.0000 C   0  0
    8.9040   -5.2770    0.0000 C   0  0
    8.1900   -4.8640    0.0000 C   0  0
    8.1900   -4.0390    0.0000 C   0  0
    7.4750   -3.6270    0.0000 C   0  0
    7.4750   -2.8020    0.0000 C   0  0
    8.1900   -2.3890    0.0000 C   0  0
    8.1900   -1.5640    0.0000 C   0  0
    8.9040   -1.1520    0.0000 C   0  0
    9.6180   -1.5640    0.0000 C   0  0
   10.3330   -1.1520    0.0000 C   0  0
   11.0470   -1.5640    0.0000 C   0  0
   11.7620   -1.1520    0.0000 C   0  0
   12.4760   -1.5640    0.0000 C   0  0
   13.1910   -1.1520    0.0000 C   0  0
   13.9050   -1.5640    0.0000 C   0  0
   13.9050   -2.3890    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07345

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14030

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.3350   -5.0700    0.0000 O   0  0
   15.6200   -5.4820    0.0000 C   0  0
   14.9060   -5.0700    0.0000 C   0  0  2  0  0  0
   14.9060   -4.2450    0.0000 C   0  0
   14.1910   -3.8320    0.0000 O   0  0
   14.1910   -5.4820    0.0000 O   0  0
   16.3350   -2.5950    0.0000 C   0  0
   15.6200   -3.0080    0.0000 C   0  0
   15.6200   -3.8320    0.0000 C   0  0
   16.3350   -4.2450    0.0000 C   0  0
   17.0490   -3.8320    0.0000 C   0  0
   17.0490   -3.0080    0.0000 C   0  0
   17.7640   -2.5950    0.0000 C   0  0
   18.4780   -3.0080    0.0000 C   0  0
   19.1930   -2.5950    0.0000 C   0  0
   19.9070   -3.0080    0.0000 C   0  0
   19.9070   -3.8320    0.0000 C   0  0
   20.6220   -4.2450    0.0000 C   0  0
   20.6220   -5.0700    0.0000 C   0  0
   19.9070   -5.4820    0.0000 C   0  0
   19.1930   -5.0700    0.0000 C   0  0
   18.4780   -5.4820    0.0000 C   0  0
   17.7640   -5.0700    0.0000 C   0  0
   17.0490   -5.4820    0.0000 C   0  0
   17.0490   -6.3080    0.0000 O   0  0
   12.0480   -6.7200    0.0000 C   0  0
   12.7620   -6.3080    0.0000 C   0  0
   13.4770   -6.7200    0.0000 C   0  0
   13.4770   -7.5450    0.0000 C   0  0
   12.7620   -7.9580    0.0000 C   0  0
   12.7620   -8.7820    0.0000 C   0  0
   12.0480   -9.1950    0.0000 C   0  0
   11.3340   -8.7820    0.0000 C   0  0
   10.6190   -9.1950    0.0000 C   0  0
    9.9040   -8.7820    0.0000 C   0  0
    9.9040   -7.9580    0.0000 C   0  0
    9.1900   -7.5450    0.0000 C   0  0
    9.1900   -6.7200    0.0000 C   0  0
    9.9040   -6.3080    0.0000 C   0  0
    9.9040   -5.4820    0.0000 C   0  0
   10.6190   -5.0700    0.0000 C   0  0
   11.3340   -5.4820    0.0000 C   0  0
   12.0480   -5.0700    0.0000 C   0  0
   12.7620   -5.4820    0.0000 C   0  0
   13.4770   -5.0700    0.0000 C   0  0
   13.4770   -4.2450    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07346

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14031

> <Molecular_Formula>
C41H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.459725

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   19.0140    1.9200    0.0000 O   0  0
   18.2990    2.3320    0.0000 C   0  0
   17.5850    1.9200    0.0000 C   0  0  2  0  0  0
   17.5850    1.0950    0.0000 C   0  0
   16.8700    0.6820    0.0000 O   0  0
   16.8700    2.3320    0.0000 O   0  0
   20.4430    4.3950    0.0000 C   0  0
   21.1570    4.8080    0.0000 C   0  0
   21.1570    5.6320    0.0000 C   0  0
   21.8720    6.0450    0.0000 C   0  0
   22.5860    5.6320    0.0000 C   0  0
   23.3000    6.0450    0.0000 C   0  0
   24.0150    5.6320    0.0000 C   0  0
   24.0150    4.8080    0.0000 C   0  0
   24.7290    4.3950    0.0000 C   0  0
   24.7290    3.5700    0.0000 C   0  0
   24.0150    3.1580    0.0000 C   0  0
   24.0150    2.3320    0.0000 C   0  0
   23.3000    1.9200    0.0000 C   0  0
   22.5860    2.3320    0.0000 C   0  0
   21.8720    1.9200    0.0000 C   0  0
   21.1570    2.3320    0.0000 C   0  0
   20.4430    1.9200    0.0000 C   0  0
   19.7280    2.3320    0.0000 C   0  0
   19.7280    3.1580    0.0000 O   0  0
    1.1520    2.3320    0.0000 C   0  0
    1.8660    1.9200    0.0000 C   0  0
    2.5810    2.3320    0.0000 C   0  0
    3.2950    1.9200    0.0000 C   0  0
    4.0100    2.3320    0.0000 C   0  0
    4.7240    1.9200    0.0000 C   0  0
    5.4390    2.3320    0.0000 C   0  0
    6.1530    1.9200    0.0000 C   0  0
    6.8680    2.3320    0.0000 C   0  0
    7.5820    1.9200    0.0000 C   0  0
    8.2970    2.3320    0.0000 C   0  0
    9.0110    1.9200    0.0000 C   0  0
    9.7260    2.3320    0.0000 C   0  0
   10.4400    1.9200    0.0000 C   0  0
   11.1540    2.3320    0.0000 C   0  0
   11.8690    1.9200    0.0000 C   0  0
   12.5830    2.3320    0.0000 C   0  0
   13.2980    1.9200    0.0000 C   0  0
   14.0120    2.3320    0.0000 C   0  0
   14.7270    1.9200    0.0000 C   0  0
   15.4410    2.3320    0.0000 C   0  0
   16.1560    1.9200    0.0000 C   0  0
   16.1560    1.0950    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:0/0:0)

> <Source_Id>
HMDB07347

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14032

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   18.4250   -7.1930    0.0000 O   0  0
   17.7100   -7.6060    0.0000 C   0  0
   16.9960   -7.1930    0.0000 C   0  0  2  0  0  0
   16.9960   -6.3680    0.0000 C   0  0
   16.2810   -5.9560    0.0000 O   0  0
   16.2810   -7.6060    0.0000 O   0  0
   18.4250   -4.7180    0.0000 C   0  0
   17.7100   -5.1310    0.0000 C   0  0
   17.7100   -5.9560    0.0000 C   0  0
   18.4250   -6.3680    0.0000 C   0  0
   19.1390   -5.9560    0.0000 C   0  0
   19.1390   -5.1310    0.0000 C   0  0
   19.8540   -4.7180    0.0000 C   0  0
   20.5680   -5.1310    0.0000 C   0  0
   21.2830   -4.7180    0.0000 C   0  0
   21.9970   -5.1310    0.0000 C   0  0
   21.9970   -5.9560    0.0000 C   0  0
   22.7120   -6.3680    0.0000 C   0  0
   22.7120   -7.1930    0.0000 C   0  0
   21.9970   -7.6060    0.0000 C   0  0
   21.2830   -7.1930    0.0000 C   0  0
   20.5680   -7.6060    0.0000 C   0  0
   19.8540   -7.1930    0.0000 C   0  0
   19.1390   -7.6060    0.0000 C   0  0
   19.1390   -8.4310    0.0000 O   0  0
    9.1360  -12.5560    0.0000 C   0  0
    8.4220  -12.1430    0.0000 C   0  0
    8.4220  -11.3180    0.0000 C   0  0
    7.7080  -10.9060    0.0000 C   0  0
    7.7080  -10.0810    0.0000 C   0  0
    6.9930   -9.6680    0.0000 C   0  0
    6.9930   -8.8430    0.0000 C   0  0
    6.2790   -8.4310    0.0000 C   0  0
    6.2790   -7.6060    0.0000 C   0  0
    6.9930   -7.1930    0.0000 C   0  0
    7.7080   -7.6060    0.0000 C   0  0
    8.4220   -7.1930    0.0000 C   0  0
    9.1360   -7.6060    0.0000 C   0  0
    9.8510   -7.1930    0.0000 C   0  0
   10.5660   -7.6060    0.0000 C   0  0
   11.2800   -7.1930    0.0000 C   0  0
   11.9940   -7.6060    0.0000 C   0  0
   12.7090   -7.1930    0.0000 C   0  0
   13.4230   -7.6060    0.0000 C   0  0
   14.1380   -7.1930    0.0000 C   0  0
   14.8520   -7.6060    0.0000 C   0  0
   15.5670   -7.1930    0.0000 C   0  0
   15.5670   -6.3680    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07348

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14033

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   18.6020   -7.2660    0.0000 O   0  0
   17.8870   -7.6780    0.0000 C   0  0
   17.1720   -7.2660    0.0000 C   0  0  2  0  0  0
   17.1720   -6.4410    0.0000 C   0  0
   16.4580   -6.0280    0.0000 O   0  0
   16.4580   -7.6780    0.0000 O   0  0
   18.6020   -4.7910    0.0000 C   0  0
   17.8870   -5.2040    0.0000 C   0  0
   17.8870   -6.0280    0.0000 C   0  0
   18.6020   -6.4410    0.0000 C   0  0
   19.3160   -6.0280    0.0000 C   0  0
   19.3160   -5.2040    0.0000 C   0  0
   20.0300   -4.7910    0.0000 C   0  0
   20.7450   -5.2040    0.0000 C   0  0
   21.4590   -4.7910    0.0000 C   0  0
   22.1740   -5.2040    0.0000 C   0  0
   22.1740   -6.0280    0.0000 C   0  0
   22.8880   -6.4410    0.0000 C   0  0
   22.8880   -7.2660    0.0000 C   0  0
   22.1740   -7.6780    0.0000 C   0  0
   21.4590   -7.2660    0.0000 C   0  0
   20.7450   -7.6780    0.0000 C   0  0
   20.0300   -7.2660    0.0000 C   0  0
   19.3160   -7.6780    0.0000 C   0  0
   19.3160   -8.5040    0.0000 O   0  0
    9.3130  -10.1540    0.0000 C   0  0
    8.5990   -9.7410    0.0000 C   0  0
    7.8840  -10.1540    0.0000 C   0  0
    7.1700   -9.7410    0.0000 C   0  0
    6.4550  -10.1540    0.0000 C   0  0
    5.7410   -9.7410    0.0000 C   0  0
    5.7410   -8.9160    0.0000 C   0  0
    6.4550   -8.5040    0.0000 C   0  0
    6.4550   -7.6780    0.0000 C   0  0
    7.1700   -7.2660    0.0000 C   0  0
    7.8840   -7.6780    0.0000 C   0  0
    8.5990   -7.2660    0.0000 C   0  0
    9.3130   -7.6780    0.0000 C   0  0
   10.0280   -7.2660    0.0000 C   0  0
   10.7420   -7.6780    0.0000 C   0  0
   11.4570   -7.2660    0.0000 C   0  0
   12.1710   -7.6780    0.0000 C   0  0
   12.8860   -7.2660    0.0000 C   0  0
   13.6000   -7.6780    0.0000 C   0  0
   14.3150   -7.2660    0.0000 C   0  0
   15.0290   -7.6780    0.0000 C   0  0
   15.7440   -7.2660    0.0000 C   0  0
   15.7440   -6.4410    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07349

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14034

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.8150   -5.4230    0.0000 O   0  0
   16.1000   -5.8350    0.0000 C   0  0
   15.3860   -5.4230    0.0000 C   0  0  2  0  0  0
   15.3860   -4.5980    0.0000 C   0  0
   14.6720   -4.1850    0.0000 O   0  0
   14.6720   -5.8350    0.0000 O   0  0
   16.8150   -2.9480    0.0000 C   0  0
   16.1000   -3.3600    0.0000 C   0  0
   16.1000   -4.1850    0.0000 C   0  0
   16.8150   -4.5980    0.0000 C   0  0
   17.5290   -4.1850    0.0000 C   0  0
   17.5290   -3.3600    0.0000 C   0  0
   18.2440   -2.9480    0.0000 C   0  0
   18.9580   -3.3600    0.0000 C   0  0
   19.6730   -2.9480    0.0000 C   0  0
   20.3870   -3.3600    0.0000 C   0  0
   20.3870   -4.1850    0.0000 C   0  0
   21.1020   -4.5980    0.0000 C   0  0
   21.1020   -5.4230    0.0000 C   0  0
   20.3870   -5.8350    0.0000 C   0  0
   19.6730   -5.4230    0.0000 C   0  0
   18.9580   -5.8350    0.0000 C   0  0
   18.2440   -5.4230    0.0000 C   0  0
   17.5290   -5.8350    0.0000 C   0  0
   17.5290   -6.6600    0.0000 O   0  0
    9.6700   -7.0730    0.0000 C   0  0
   10.3850   -6.6600    0.0000 C   0  0
   11.0990   -7.0730    0.0000 C   0  0
   11.0990   -7.8980    0.0000 C   0  0
   11.8140   -8.3100    0.0000 C   0  0
   11.8140   -9.1350    0.0000 C   0  0
   11.0990   -9.5480    0.0000 C   0  0
   10.3850   -9.1350    0.0000 C   0  0
    9.6700   -9.5480    0.0000 C   0  0
    8.9560   -9.1350    0.0000 C   0  0
    8.9560   -8.3100    0.0000 C   0  0
    8.2410   -7.8980    0.0000 C   0  0
    8.2410   -7.0730    0.0000 C   0  0
    8.9560   -6.6600    0.0000 C   0  0
    8.9560   -5.8350    0.0000 C   0  0
    9.6700   -5.4230    0.0000 C   0  0
   10.3850   -5.8350    0.0000 C   0  0
   11.0990   -5.4230    0.0000 C   0  0
   11.8140   -5.8350    0.0000 C   0  0
   12.5280   -5.4230    0.0000 C   0  0
   13.2420   -5.8350    0.0000 C   0  0
   13.9570   -5.4230    0.0000 C   0  0
   13.9570   -4.5980    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07350

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14035

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.1940   -1.9420    0.0000 O   0  0
   14.4800   -1.5290    0.0000 C   0  0
   13.7660   -1.9420    0.0000 C   0  0  2  0  0  0
   13.7660   -2.7670    0.0000 C   0  0
   13.0510   -3.1790    0.0000 O   0  0
   13.0510   -1.5290    0.0000 O   0  0
   16.6230    0.5330    0.0000 C   0  0
   17.3380    0.9460    0.0000 C   0  0
   17.3380    1.7710    0.0000 C   0  0
   18.0520    2.1830    0.0000 C   0  0
   18.7670    1.7710    0.0000 C   0  0
   19.4810    2.1830    0.0000 C   0  0
   20.1960    1.7710    0.0000 C   0  0
   20.1960    0.9460    0.0000 C   0  0
   20.9100    0.5330    0.0000 C   0  0
   20.9100   -0.2920    0.0000 C   0  0
   20.1960   -0.7040    0.0000 C   0  0
   20.1960   -1.5290    0.0000 C   0  0
   19.4810   -1.9420    0.0000 C   0  0
   18.7670   -1.5290    0.0000 C   0  0
   18.0520   -1.9420    0.0000 C   0  0
   17.3380   -1.5290    0.0000 C   0  0
   16.6230   -1.9420    0.0000 C   0  0
   15.9090   -1.5290    0.0000 C   0  0
   15.9090   -0.7040    0.0000 O   0  0
   15.1940   -7.7170    0.0000 C   0  0
   15.1940   -6.8920    0.0000 C   0  0
   14.4800   -6.4790    0.0000 C   0  0
   14.4800   -5.6540    0.0000 C   0  0
   13.7660   -5.2420    0.0000 C   0  0
   13.7660   -4.4170    0.0000 C   0  0
   13.0510   -4.0040    0.0000 C   0  0
   12.3370   -4.4170    0.0000 C   0  0
   12.3370   -5.2420    0.0000 C   0  0
   11.6220   -5.6540    0.0000 C   0  0
   10.9080   -5.2420    0.0000 C   0  0
   10.1930   -5.6540    0.0000 C   0  0
    9.4790   -5.2420    0.0000 C   0  0
    9.4790   -4.4170    0.0000 C   0  0
    8.7640   -4.0040    0.0000 C   0  0
    8.7640   -3.1790    0.0000 C   0  0
    9.4790   -2.7670    0.0000 C   0  0
    9.4790   -1.9420    0.0000 C   0  0
   10.1930   -1.5290    0.0000 C   0  0
   10.9080   -1.9420    0.0000 C   0  0
   11.6220   -1.5290    0.0000 C   0  0
   12.3370   -1.9420    0.0000 C   0  0
   12.3370   -2.7670    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14036

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.7140   -5.4890    0.0000 O   0  0
   15.9990   -5.9020    0.0000 C   0  0
   15.2850   -5.4890    0.0000 C   0  0  2  0  0  0
   15.2850   -4.6640    0.0000 C   0  0
   14.5700   -4.2520    0.0000 O   0  0
   14.5700   -5.9020    0.0000 O   0  0
   16.7140   -3.0140    0.0000 C   0  0
   15.9990   -3.4270    0.0000 C   0  0
   15.9990   -4.2520    0.0000 C   0  0
   16.7140   -4.6640    0.0000 C   0  0
   17.4280   -4.2520    0.0000 C   0  0
   17.4280   -3.4270    0.0000 C   0  0
   18.1430   -3.0140    0.0000 C   0  0
   18.8570   -3.4270    0.0000 C   0  0
   19.5720   -3.0140    0.0000 C   0  0
   20.2860   -3.4270    0.0000 C   0  0
   20.2860   -4.2520    0.0000 C   0  0
   21.0010   -4.6640    0.0000 C   0  0
   21.0010   -5.4890    0.0000 C   0  0
   20.2860   -5.9020    0.0000 C   0  0
   19.5720   -5.4890    0.0000 C   0  0
   18.8570   -5.9020    0.0000 C   0  0
   18.1430   -5.4890    0.0000 C   0  0
   17.4280   -5.9020    0.0000 C   0  0
   17.4280   -6.7270    0.0000 O   0  0
   10.9980   -7.1390    0.0000 C   0  0
   11.7130   -6.7270    0.0000 C   0  0
   12.4270   -7.1390    0.0000 C   0  0
   12.4270   -7.9640    0.0000 C   0  0
   11.7130   -8.3770    0.0000 C   0  0
   11.7130   -9.2020    0.0000 C   0  0
   10.9980   -9.6140    0.0000 C   0  0
   10.2840   -9.2020    0.0000 C   0  0
    9.5690   -9.6140    0.0000 C   0  0
    8.8550   -9.2020    0.0000 C   0  0
    8.8550   -8.3770    0.0000 C   0  0
    8.1400   -7.9640    0.0000 C   0  0
    8.1400   -7.1390    0.0000 C   0  0
    8.8550   -6.7270    0.0000 C   0  0
    8.8550   -5.9020    0.0000 C   0  0
    9.5690   -5.4890    0.0000 C   0  0
   10.2840   -5.9020    0.0000 C   0  0
   10.9980   -5.4890    0.0000 C   0  0
   11.7130   -5.9020    0.0000 C   0  0
   12.4270   -5.4890    0.0000 C   0  0
   13.1420   -5.9020    0.0000 C   0  0
   13.8560   -5.4890    0.0000 C   0  0
   13.8560   -4.6640    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07352

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14037

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.2960   -1.9920    0.0000 O   0  0
   14.5810   -1.5790    0.0000 C   0  0
   13.8670   -1.9920    0.0000 C   0  0  2  0  0  0
   13.8670   -2.8170    0.0000 C   0  0
   13.1520   -3.2290    0.0000 O   0  0
   13.1520   -1.5790    0.0000 O   0  0
   16.7240    0.4830    0.0000 C   0  0
   17.4390    0.8960    0.0000 C   0  0
   17.4390    1.7210    0.0000 C   0  0
   18.1530    2.1330    0.0000 C   0  0
   18.8680    1.7210    0.0000 C   0  0
   19.5820    2.1330    0.0000 C   0  0
   20.2970    1.7210    0.0000 C   0  0
   20.2970    0.8960    0.0000 C   0  0
   21.0110    0.4830    0.0000 C   0  0
   21.0110   -0.3420    0.0000 C   0  0
   20.2970   -0.7540    0.0000 C   0  0
   20.2970   -1.5790    0.0000 C   0  0
   19.5820   -1.9920    0.0000 C   0  0
   18.8680   -1.5790    0.0000 C   0  0
   18.1530   -1.9920    0.0000 C   0  0
   17.4390   -1.5790    0.0000 C   0  0
   16.7240   -1.9920    0.0000 C   0  0
   16.0100   -1.5790    0.0000 C   0  0
   16.0100   -0.7540    0.0000 O   0  0
   13.8670   -7.7670    0.0000 C   0  0
   13.8670   -6.9420    0.0000 C   0  0
   13.1520   -6.5290    0.0000 C   0  0
   13.1520   -5.7040    0.0000 C   0  0
   13.8670   -5.2920    0.0000 C   0  0
   13.8670   -4.4670    0.0000 C   0  0
   13.1520   -4.0540    0.0000 C   0  0
   12.4380   -4.4670    0.0000 C   0  0
   12.4380   -5.2920    0.0000 C   0  0
   11.7230   -5.7040    0.0000 C   0  0
   11.0090   -5.2920    0.0000 C   0  0
   10.2940   -5.7040    0.0000 C   0  0
    9.5800   -5.2920    0.0000 C   0  0
    9.5800   -4.4670    0.0000 C   0  0
    8.8650   -4.0540    0.0000 C   0  0
    8.8650   -3.2290    0.0000 C   0  0
    9.5800   -2.8170    0.0000 C   0  0
    9.5800   -1.9920    0.0000 C   0  0
   10.2940   -1.5790    0.0000 C   0  0
   11.0090   -1.9920    0.0000 C   0  0
   11.7230   -1.5790    0.0000 C   0  0
   12.4380   -1.9920    0.0000 C   0  0
   12.4380   -2.8170    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14038

> <Molecular_Formula>
C43H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.475375

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   19.3330    2.3310    0.0000 O   0  0
   18.6180    2.7440    0.0000 C   0  0
   17.9040    2.3310    0.0000 C   0  0  2  0  0  0
   17.9040    1.5060    0.0000 C   0  0
   17.1900    1.0940    0.0000 O   0  0
   17.1900    2.7440    0.0000 O   0  0
   20.7620    4.8060    0.0000 C   0  0
   21.4760    5.2190    0.0000 C   0  0
   21.4760    6.0440    0.0000 C   0  0
   22.1910    6.4560    0.0000 C   0  0
   22.9050    6.0440    0.0000 C   0  0
   23.6200    6.4560    0.0000 C   0  0
   24.3340    6.0440    0.0000 C   0  0
   24.3340    5.2190    0.0000 C   0  0
   25.0490    4.8060    0.0000 C   0  0
   25.0490    3.9810    0.0000 C   0  0
   24.3340    3.5690    0.0000 C   0  0
   24.3340    2.7440    0.0000 C   0  0
   23.6200    2.3310    0.0000 C   0  0
   22.9050    2.7440    0.0000 C   0  0
   22.1910    2.3310    0.0000 C   0  0
   21.4760    2.7440    0.0000 C   0  0
   20.7620    2.3310    0.0000 C   0  0
   20.0470    2.7440    0.0000 C   0  0
   20.0470    3.5690    0.0000 O   0  0
    0.0420    2.7440    0.0000 C   0  0
    0.7570    2.3310    0.0000 C   0  0
    1.4710    2.7440    0.0000 C   0  0
    2.1860    2.3310    0.0000 C   0  0
    2.9000    2.7440    0.0000 C   0  0
    3.6140    2.3310    0.0000 C   0  0
    4.3290    2.7440    0.0000 C   0  0
    5.0440    2.3310    0.0000 C   0  0
    5.7580    2.7440    0.0000 C   0  0
    6.4720    2.3310    0.0000 C   0  0
    7.1870    2.7440    0.0000 C   0  0
    7.9010    2.3310    0.0000 C   0  0
    8.6160    2.7440    0.0000 C   0  0
    9.3300    2.3310    0.0000 C   0  0
   10.0450    2.7440    0.0000 C   0  0
   10.7590    2.3310    0.0000 C   0  0
   11.4740    2.7440    0.0000 C   0  0
   12.1880    2.3310    0.0000 C   0  0
   12.9030    2.7440    0.0000 C   0  0
   13.6170    2.3310    0.0000 C   0  0
   14.3320    2.7440    0.0000 C   0  0
   15.0460    2.3310    0.0000 C   0  0
   15.7600    2.7440    0.0000 C   0  0
   16.4750    2.3310    0.0000 C   0  0
   16.4750    1.5060    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/24:0/0:0)

> <Source_Id>
HMDB07354

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14039

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   18.7370   -7.6250    0.0000 O   0  0
   18.0220   -8.0370    0.0000 C   0  0
   17.3080   -7.6250    0.0000 C   0  0  2  0  0  0
   17.3080   -6.8000    0.0000 C   0  0
   16.5940   -6.3870    0.0000 O   0  0
   16.5940   -8.0370    0.0000 O   0  0
   18.7370   -5.1500    0.0000 C   0  0
   18.0220   -5.5620    0.0000 C   0  0
   18.0220   -6.3870    0.0000 C   0  0
   18.7370   -6.8000    0.0000 C   0  0
   19.4510   -6.3870    0.0000 C   0  0
   19.4510   -5.5620    0.0000 C   0  0
   20.1660   -5.1500    0.0000 C   0  0
   20.8800   -5.5620    0.0000 C   0  0
   21.5950   -5.1500    0.0000 C   0  0
   22.3090   -5.5620    0.0000 C   0  0
   22.3090   -6.3870    0.0000 C   0  0
   23.0240   -6.8000    0.0000 C   0  0
   23.0240   -7.6250    0.0000 C   0  0
   22.3090   -8.0370    0.0000 C   0  0
   21.5950   -7.6250    0.0000 C   0  0
   20.8800   -8.0370    0.0000 C   0  0
   20.1660   -7.6250    0.0000 C   0  0
   19.4510   -8.0370    0.0000 C   0  0
   19.4510   -8.8620    0.0000 O   0  0
    8.0200  -12.9870    0.0000 C   0  0
    7.3050  -12.5750    0.0000 C   0  0
    7.3050  -11.7500    0.0000 C   0  0
    6.5910  -11.3370    0.0000 C   0  0
    6.5910  -10.5120    0.0000 C   0  0
    5.8760  -10.1000    0.0000 C   0  0
    5.8760   -9.2750    0.0000 C   0  0
    5.1620   -8.8620    0.0000 C   0  0
    5.1620   -8.0370    0.0000 C   0  0
    5.8760   -7.6250    0.0000 C   0  0
    6.5910   -8.0370    0.0000 C   0  0
    7.3050   -7.6250    0.0000 C   0  0
    8.0200   -8.0370    0.0000 C   0  0
    8.7340   -7.6250    0.0000 C   0  0
    9.4490   -8.0370    0.0000 C   0  0
   10.1630   -7.6250    0.0000 C   0  0
   10.8780   -8.0370    0.0000 C   0  0
   11.5920   -7.6250    0.0000 C   0  0
   12.3070   -8.0370    0.0000 C   0  0
   13.0210   -7.6250    0.0000 C   0  0
   13.7360   -8.0370    0.0000 C   0  0
   14.4500   -7.6250    0.0000 C   0  0
   15.1650   -8.0370    0.0000 C   0  0
   15.8790   -7.6250    0.0000 C   0  0
   15.8790   -6.8000    0.0000 O   0  0
  1  2  1  0
  1 24  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(18:4(6Z,9Z,12Z,15Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(18:4(6Z,9Z,12Z,15Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14040

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   40.5690  -10.4910    0.0000 C   0  0
   40.5690  -11.3160    0.0000 C   0  0  1  0  0  0
   39.8550  -11.7280    0.0000 C   0  0
   41.2840  -10.0780    0.0000 O   0  0
   39.1400  -11.3160    0.0000 O   0  0
   41.2840  -11.7280    0.0000 O   0  0
   24.8510  -11.3160    0.0000 C   0  0
   25.5650  -11.7280    0.0000 C   0  0
   26.2800  -11.3160    0.0000 C   0  0
   26.9940  -11.7280    0.0000 C   0  0
   27.7090  -11.3160    0.0000 C   0  0
   28.4230  -11.7280    0.0000 C   0  0
   29.1380  -11.3160    0.0000 C   0  0
   29.8520  -11.7280    0.0000 C   0  0
   30.5660  -11.3160    0.0000 C   0  0
   31.2810  -11.7280    0.0000 C   0  0
   31.9950  -11.3160    0.0000 C   0  0
   32.7100  -11.7280    0.0000 C   0  0
   33.4240  -11.3160    0.0000 C   0  0
   34.1390  -11.7280    0.0000 C   0  0
   34.8530  -11.3160    0.0000 C   0  0
   35.5680  -11.7280    0.0000 C   0  0
   36.2820  -11.3160    0.0000 C   0  0
   36.9970  -11.7280    0.0000 C   0  0
   37.7110  -11.3160    0.0000 C   0  0
   38.4260  -11.7280    0.0000 C   0  0
   38.4260  -12.5530    0.0000 O   0  0
   51.2860  -11.7280    0.0000 C   0  0
   50.5720  -11.3160    0.0000 C   0  0
   49.8570  -11.7280    0.0000 C   0  0
   49.1430  -11.3160    0.0000 C   0  0
   48.4280  -11.7280    0.0000 C   0  0
   47.7140  -11.3160    0.0000 C   0  0
   46.9990  -11.7280    0.0000 C   0  0
   46.2850  -11.3160    0.0000 C   0  0
   45.5700  -11.7280    0.0000 C   0  0
   44.8560  -11.3160    0.0000 C   0  0
   44.1410  -11.7280    0.0000 C   0  0
   43.4270  -11.3160    0.0000 C   0  0
   42.7120  -11.7280    0.0000 C   0  0
   41.9980  -11.3160    0.0000 C   0  0
   41.9980  -10.4910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:0/14:0/0:0)

> <Source_Id>
HMDB07356

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14041

> <Molecular_Formula>
C37H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.537975

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   41.8210   -0.1670    0.0000 C   0  0
   41.8210    0.6580    0.0000 C   0  0  1  0  0  0
   41.1060    1.0700    0.0000 C   0  0
   42.5350   -0.5800    0.0000 O   0  0
   40.3920    0.6580    0.0000 O   0  0
   42.5350    1.0700    0.0000 O   0  0
   26.1020    0.6580    0.0000 C   0  0
   26.8170    1.0700    0.0000 C   0  0
   27.5310    0.6580    0.0000 C   0  0
   28.2460    1.0700    0.0000 C   0  0
   28.9600    0.6580    0.0000 C   0  0
   29.6750    1.0700    0.0000 C   0  0
   30.3890    0.6580    0.0000 C   0  0
   31.1040    1.0700    0.0000 C   0  0
   31.8180    0.6580    0.0000 C   0  0
   32.5330    1.0700    0.0000 C   0  0
   33.2470    0.6580    0.0000 C   0  0
   33.9620    1.0700    0.0000 C   0  0
   34.6760    0.6580    0.0000 C   0  0
   35.3900    1.0700    0.0000 C   0  0
   36.1050    0.6580    0.0000 C   0  0
   36.8190    1.0700    0.0000 C   0  0
   37.5340    0.6580    0.0000 C   0  0
   38.2480    1.0700    0.0000 C   0  0
   38.9630    0.6580    0.0000 C   0  0
   39.6770    1.0700    0.0000 C   0  0
   39.6770    1.8950    0.0000 O   0  0
   48.2510    3.5450    0.0000 C   0  0
   48.9650    3.1330    0.0000 C   0  0
   48.9650    2.3080    0.0000 C   0  0
   49.6800    1.8950    0.0000 C   0  0
   49.6800    1.0700    0.0000 C   0  0
   48.9650    0.6580    0.0000 C   0  0
   48.2510    1.0700    0.0000 C   0  0
   47.5360    0.6580    0.0000 C   0  0
   46.8220    1.0700    0.0000 C   0  0
   46.1080    0.6580    0.0000 C   0  0
   45.3930    1.0700    0.0000 C   0  0
   44.6790    0.6580    0.0000 C   0  0
   43.9640    1.0700    0.0000 C   0  0
   43.2500    0.6580    0.0000 C   0  0
   43.2500   -0.1670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07357

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14042

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   42.2640   -0.0600    0.0000 C   0  0
   42.2640    0.7650    0.0000 C   0  0  1  0  0  0
   41.5500    1.1770    0.0000 C   0  0
   42.9790   -0.4730    0.0000 O   0  0
   40.8350    0.7650    0.0000 O   0  0
   42.9790    1.1770    0.0000 O   0  0
   26.5460    0.7650    0.0000 C   0  0
   27.2600    1.1770    0.0000 C   0  0
   27.9750    0.7650    0.0000 C   0  0
   28.6890    1.1770    0.0000 C   0  0
   29.4040    0.7650    0.0000 C   0  0
   30.1180    1.1770    0.0000 C   0  0
   30.8330    0.7650    0.0000 C   0  0
   31.5470    1.1770    0.0000 C   0  0
   32.2610    0.7650    0.0000 C   0  0
   32.9760    1.1770    0.0000 C   0  0
   33.6900    0.7650    0.0000 C   0  0
   34.4050    1.1770    0.0000 C   0  0
   35.1190    0.7650    0.0000 C   0  0
   35.8340    1.1770    0.0000 C   0  0
   36.5480    0.7650    0.0000 C   0  0
   37.2630    1.1770    0.0000 C   0  0
   37.9770    0.7650    0.0000 C   0  0
   38.6920    1.1770    0.0000 C   0  0
   39.4060    0.7650    0.0000 C   0  0
   40.1210    1.1770    0.0000 C   0  0
   40.1210    2.0020    0.0000 O   0  0
   53.6960    0.7650    0.0000 C   0  0
   52.9810    1.1770    0.0000 C   0  0
   52.2670    0.7650    0.0000 C   0  0
   51.5520    1.1770    0.0000 C   0  0
   50.8380    0.7650    0.0000 C   0  0
   50.1230    1.1770    0.0000 C   0  0
   49.4090    0.7650    0.0000 C   0  0
   48.6940    1.1770    0.0000 C   0  0
   47.9800    0.7650    0.0000 C   0  0
   47.2650    1.1770    0.0000 C   0  0
   46.5510    0.7650    0.0000 C   0  0
   45.8360    1.1770    0.0000 C   0  0
   45.1220    0.7650    0.0000 C   0  0
   44.4080    1.1770    0.0000 C   0  0
   43.6930    0.7650    0.0000 C   0  0
   43.6930   -0.0600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:0/15:0/0:0)

> <Source_Id>
HMDB07358

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14043

> <Molecular_Formula>
C38H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   40.8630  -10.8360    0.0000 C   0  0
   40.8630  -11.6600    0.0000 C   0  0  1  0  0  0
   40.1480  -12.0730    0.0000 C   0  0
   41.5770  -10.4230    0.0000 O   0  0
   39.4340  -11.6600    0.0000 O   0  0
   41.5770  -12.0730    0.0000 O   0  0
   25.1440  -11.6600    0.0000 C   0  0
   25.8590  -12.0730    0.0000 C   0  0
   26.5730  -11.6600    0.0000 C   0  0
   27.2880  -12.0730    0.0000 C   0  0
   28.0020  -11.6600    0.0000 C   0  0
   28.7170  -12.0730    0.0000 C   0  0
   29.4310  -11.6600    0.0000 C   0  0
   30.1460  -12.0730    0.0000 C   0  0
   30.8600  -11.6600    0.0000 C   0  0
   31.5750  -12.0730    0.0000 C   0  0
   32.2890  -11.6600    0.0000 C   0  0
   33.0040  -12.0730    0.0000 C   0  0
   33.7180  -11.6600    0.0000 C   0  0
   34.4330  -12.0730    0.0000 C   0  0
   35.1470  -11.6600    0.0000 C   0  0
   35.8620  -12.0730    0.0000 C   0  0
   36.5760  -11.6600    0.0000 C   0  0
   37.2900  -12.0730    0.0000 C   0  0
   38.0050  -11.6600    0.0000 C   0  0
   38.7190  -12.0730    0.0000 C   0  0
   38.7190  -12.8980    0.0000 O   0  0
   53.0090  -12.0730    0.0000 C   0  0
   52.2940  -11.6600    0.0000 C   0  0
   51.5800  -12.0730    0.0000 C   0  0
   50.8650  -11.6600    0.0000 C   0  0
   50.1510  -12.0730    0.0000 C   0  0
   49.4360  -11.6600    0.0000 C   0  0
   48.7220  -12.0730    0.0000 C   0  0
   48.0080  -11.6600    0.0000 C   0  0
   47.2930  -12.0730    0.0000 C   0  0
   46.5790  -11.6600    0.0000 C   0  0
   45.8640  -12.0730    0.0000 C   0  0
   45.1500  -11.6600    0.0000 C   0  0
   44.4350  -12.0730    0.0000 C   0  0
   43.7210  -11.6600    0.0000 C   0  0
   43.0060  -12.0730    0.0000 C   0  0
   42.2920  -11.6600    0.0000 C   0  0
   42.2920  -10.8360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:0/16:0/0:0)

> <Source_Id>
HMDB07359

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
14044

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   41.8250    0.1280    0.0000 C   0  0
   41.8250    0.9530    0.0000 C   0  0  1  0  0  0
   41.1100    1.3660    0.0000 C   0  0
   42.5390   -0.2840    0.0000 O   0  0
   40.3960    0.9530    0.0000 O   0  0
   42.5390    1.3660    0.0000 O   0  0
   26.1060    0.9530    0.0000 C   0  0
   26.8210    1.3660    0.0000 C   0  0
   27.5350    0.9530    0.0000 C   0  0
   28.2500    1.3660    0.0000 C   0  0
   28.9640    0.9530    0.0000 C   0  0
   29.6790    1.3660    0.0000 C   0  0
   30.3930    0.9530    0.0000 C   0  0
   31.1080    1.3660    0.0000 C   0  0
   31.8220    0.9530    0.0000 C   0  0
   32.5370    1.3660    0.0000 C   0  0
   33.2510    0.9530    0.0000 C   0  0
   33.9660    1.3660    0.0000 C   0  0
   34.6800    0.9530    0.0000 C   0  0
   35.3950    1.3660    0.0000 C   0  0
   36.1090    0.9530    0.0000 C   0  0
   36.8240    1.3660    0.0000 C   0  0
   37.5380    0.9530    0.0000 C   0  0
   38.2520    1.3660    0.0000 C   0  0
   38.9670    0.9530    0.0000 C   0  0
   39.6810    1.3660    0.0000 C   0  0
   39.6810    2.1900    0.0000 O   0  0
   47.5410    5.0780    0.0000 C   0  0
   48.2550    4.6660    0.0000 C   0  0
   48.2550    3.8400    0.0000 C   0  0
   48.9700    3.4280    0.0000 C   0  0
   48.9700    2.6030    0.0000 C   0  0
   49.6840    2.1900    0.0000 C   0  0
   49.6840    1.3660    0.0000 C   0  0
   48.9700    0.9530    0.0000 C   0  0
   48.2550    1.3660    0.0000 C   0  0
   47.5410    0.9530    0.0000 C   0  0
   46.8260    1.3660    0.0000 C   0  0
   46.1120    0.9530    0.0000 C   0  0
   45.3970    1.3660    0.0000 C   0  0
   44.6830    0.9530    0.0000 C   0  0
   43.9680    1.3660    0.0000 C   0  0
   43.2540    0.9530    0.0000 C   0  0
   43.2540    0.1280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:0/16:1(9Z)/0:0)

> <Source_Id>
HMDB07360

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14045

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   41.1230  -11.1810    0.0000 C   0  0
   41.1230  -12.0060    0.0000 C   0  0  1  0  0  0
   40.4090  -12.4190    0.0000 C   0  0
   41.8380  -10.7690    0.0000 O   0  0
   39.6940  -12.0060    0.0000 O   0  0
   41.8380  -12.4190    0.0000 O   0  0
   25.4050  -12.0060    0.0000 C   0  0
   26.1200  -12.4190    0.0000 C   0  0
   26.8340  -12.0060    0.0000 C   0  0
   27.5480  -12.4190    0.0000 C   0  0
   28.2630  -12.0060    0.0000 C   0  0
   28.9770  -12.4190    0.0000 C   0  0
   29.6920  -12.0060    0.0000 C   0  0
   30.4060  -12.4190    0.0000 C   0  0
   31.1210  -12.0060    0.0000 C   0  0
   31.8350  -12.4190    0.0000 C   0  0
   32.5500  -12.0060    0.0000 C   0  0
   33.2640  -12.4190    0.0000 C   0  0
   33.9790  -12.0060    0.0000 C   0  0
   34.6930  -12.4190    0.0000 C   0  0
   35.4080  -12.0060    0.0000 C   0  0
   36.1220  -12.4190    0.0000 C   0  0
   36.8370  -12.0060    0.0000 C   0  0
   37.5510  -12.4190    0.0000 C   0  0
   38.2660  -12.0060    0.0000 C   0  0
   38.9800  -12.4190    0.0000 C   0  0
   38.9800  -13.2440    0.0000 O   0  0
   54.6980  -12.4190    0.0000 C   0  0
   53.9840  -12.0060    0.0000 C   0  0
   53.2690  -12.4190    0.0000 C   0  0
   52.5550  -12.0060    0.0000 C   0  0
   51.8400  -12.4190    0.0000 C   0  0
   51.1260  -12.0060    0.0000 C   0  0
   50.4120  -12.4190    0.0000 C   0  0
   49.6970  -12.0060    0.0000 C   0  0
   48.9830  -12.4190    0.0000 C   0  0
   48.2680  -12.0060    0.0000 C   0  0
   47.5540  -12.4190    0.0000 C   0  0
   46.8390  -12.0060    0.0000 C   0  0
   46.1250  -12.4190    0.0000 C   0  0
   45.4100  -12.0060    0.0000 C   0  0
   44.6960  -12.4190    0.0000 C   0  0
   43.9810  -12.0060    0.0000 C   0  0
   43.2670  -12.4190    0.0000 C   0  0
   42.5520  -12.0060    0.0000 C   0  0
   42.5520  -11.1810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:0/0:0)
LMGL02010008

> <Source_Id>
HMDB07361
LMGL02010008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
14046

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   42.1100    0.4130    0.0000 C   0  0
   42.1100    1.2380    0.0000 C   0  0  1  0  0  0
   41.3960    1.6510    0.0000 C   0  0
   42.8240    0.0010    0.0000 O   0  0
   40.6810    1.2380    0.0000 O   0  0
   42.8240    1.6510    0.0000 O   0  0
   26.3920    1.2380    0.0000 C   0  0
   27.1060    1.6510    0.0000 C   0  0
   27.8200    1.2380    0.0000 C   0  0
   28.5350    1.6510    0.0000 C   0  0
   29.2500    1.2380    0.0000 C   0  0
   29.9640    1.6510    0.0000 C   0  0
   30.6780    1.2380    0.0000 C   0  0
   31.3930    1.6510    0.0000 C   0  0
   32.1070    1.2380    0.0000 C   0  0
   32.8220    1.6510    0.0000 C   0  0
   33.5360    1.2380    0.0000 C   0  0
   34.2510    1.6510    0.0000 C   0  0
   34.9650    1.2380    0.0000 C   0  0
   35.6800    1.6510    0.0000 C   0  0
   36.3940    1.2380    0.0000 C   0  0
   37.1090    1.6510    0.0000 C   0  0
   37.8230    1.2380    0.0000 C   0  0
   38.5380    1.6510    0.0000 C   0  0
   39.2520    1.2380    0.0000 C   0  0
   39.9660    1.6510    0.0000 C   0  0
   39.9660    2.4760    0.0000 O   0  0
   49.2550    5.3630    0.0000 C   0  0
   49.9690    4.9510    0.0000 C   0  0
   49.9690    4.1260    0.0000 C   0  0
   50.6840    3.7130    0.0000 C   0  0
   50.6840    2.8880    0.0000 C   0  0
   51.3980    2.4760    0.0000 C   0  0
   51.3980    1.6510    0.0000 C   0  0
   50.6840    1.2380    0.0000 C   0  0
   49.9690    1.6510    0.0000 C   0  0
   49.2550    1.2380    0.0000 C   0  0
   48.5400    1.6510    0.0000 C   0  0
   47.8260    1.2380    0.0000 C   0  0
   47.1110    1.6510    0.0000 C   0  0
   46.3970    1.2380    0.0000 C   0  0
   45.6820    1.6510    0.0000 C   0  0
   44.9680    1.2380    0.0000 C   0  0
   44.2530    1.6510    0.0000 C   0  0
   43.5390    1.2380    0.0000 C   0  0
   43.5390    0.4130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:1(11Z)/0:0)

> <Source_Id>
HMDB07362

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14047

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   41.7150    0.4290    0.0000 C   0  0
   41.7150    1.2540    0.0000 C   0  0  1  0  0  0
   41.0000    1.6660    0.0000 C   0  0
   42.4300    0.0160    0.0000 O   0  0
   40.2860    1.2540    0.0000 O   0  0
   42.4300    1.6660    0.0000 O   0  0
   25.9970    1.2540    0.0000 C   0  0
   26.7110    1.6660    0.0000 C   0  0
   27.4260    1.2540    0.0000 C   0  0
   28.1400    1.6660    0.0000 C   0  0
   28.8540    1.2540    0.0000 C   0  0
   29.5690    1.6660    0.0000 C   0  0
   30.2840    1.2540    0.0000 C   0  0
   30.9980    1.6660    0.0000 C   0  0
   31.7120    1.2540    0.0000 C   0  0
   32.4270    1.6660    0.0000 C   0  0
   33.1410    1.2540    0.0000 C   0  0
   33.8560    1.6660    0.0000 C   0  0
   34.5700    1.2540    0.0000 C   0  0
   35.2850    1.6660    0.0000 C   0  0
   35.9990    1.2540    0.0000 C   0  0
   36.7140    1.6660    0.0000 C   0  0
   37.4280    1.2540    0.0000 C   0  0
   38.1430    1.6660    0.0000 C   0  0
   38.8570    1.2540    0.0000 C   0  0
   39.5720    1.6660    0.0000 C   0  0
   39.5720    2.4910    0.0000 O   0  0
   46.7160    6.6160    0.0000 C   0  0
   47.4310    6.2040    0.0000 C   0  0
   47.4310    5.3790    0.0000 C   0  0
   48.1450    4.9660    0.0000 C   0  0
   48.1450    4.1410    0.0000 C   0  0
   48.8600    3.7290    0.0000 C   0  0
   48.8600    2.9040    0.0000 C   0  0
   49.5740    2.4910    0.0000 C   0  0
   49.5740    1.6660    0.0000 C   0  0
   48.8600    1.2540    0.0000 C   0  0
   48.1450    1.6660    0.0000 C   0  0
   47.4310    1.2540    0.0000 C   0  0
   46.7160    1.6660    0.0000 C   0  0
   46.0020    1.2540    0.0000 C   0  0
   45.2870    1.6660    0.0000 C   0  0
   44.5730    1.2540    0.0000 C   0  0
   43.8580    1.6660    0.0000 C   0  0
   43.1440    1.2540    0.0000 C   0  0
   43.1440    0.4290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:1(9Z)/0:0)

> <Source_Id>
HMDB07363

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14048

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   41.8990    0.3530    0.0000 C   0  0
   41.8990    1.1780    0.0000 C   0  0  1  0  0  0
   41.1850    1.5900    0.0000 C   0  0
   42.6140   -0.0600    0.0000 O   0  0
   40.4700    1.1780    0.0000 O   0  0
   42.6140    1.5900    0.0000 O   0  0
   26.1810    1.1780    0.0000 C   0  0
   26.8950    1.5900    0.0000 C   0  0
   27.6100    1.1780    0.0000 C   0  0
   28.3240    1.5900    0.0000 C   0  0
   29.0390    1.1780    0.0000 C   0  0
   29.7530    1.5900    0.0000 C   0  0
   30.4680    1.1780    0.0000 C   0  0
   31.1820    1.5900    0.0000 C   0  0
   31.8970    1.1780    0.0000 C   0  0
   32.6110    1.5900    0.0000 C   0  0
   33.3260    1.1780    0.0000 C   0  0
   34.0400    1.5900    0.0000 C   0  0
   34.7550    1.1780    0.0000 C   0  0
   35.4690    1.5900    0.0000 C   0  0
   36.1840    1.1780    0.0000 C   0  0
   36.8980    1.5900    0.0000 C   0  0
   37.6120    1.1780    0.0000 C   0  0
   38.3270    1.5900    0.0000 C   0  0
   39.0410    1.1780    0.0000 C   0  0
   39.7560    1.5900    0.0000 C   0  0
   39.7560    2.4150    0.0000 O   0  0
   46.9010    4.0650    0.0000 C   0  0
   47.6150    3.6530    0.0000 C   0  0
   48.3300    4.0650    0.0000 C   0  0
   49.0440    3.6530    0.0000 C   0  0
   49.7580    4.0650    0.0000 C   0  0
   50.4730    3.6530    0.0000 C   0  0
   50.4730    2.8280    0.0000 C   0  0
   49.7580    2.4150    0.0000 C   0  0
   49.7580    1.5900    0.0000 C   0  0
   49.0440    1.1780    0.0000 C   0  0
   48.3300    1.5900    0.0000 C   0  0
   47.6150    1.1780    0.0000 C   0  0
   46.9010    1.5900    0.0000 C   0  0
   46.1860    1.1780    0.0000 C   0  0
   45.4720    1.5900    0.0000 C   0  0
   44.7570    1.1780    0.0000 C   0  0
   44.0430    1.5900    0.0000 C   0  0
   43.3280    1.1780    0.0000 C   0  0
   43.3280    0.3530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07364

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14049

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   40.3600  -10.0930    0.0000 C   0  0
   40.3600  -10.9180    0.0000 C   0  0  1  0  0  0
   39.6450  -11.3310    0.0000 C   0  0
   41.0740   -9.6810    0.0000 O   0  0
   38.9310  -10.9180    0.0000 O   0  0
   41.0740  -11.3310    0.0000 O   0  0
   24.6420  -10.9180    0.0000 C   0  0
   25.3560  -11.3310    0.0000 C   0  0
   26.0700  -10.9180    0.0000 C   0  0
   26.7850  -11.3310    0.0000 C   0  0
   27.4990  -10.9180    0.0000 C   0  0
   28.2140  -11.3310    0.0000 C   0  0
   28.9280  -10.9180    0.0000 C   0  0
   29.6430  -11.3310    0.0000 C   0  0
   30.3570  -10.9180    0.0000 C   0  0
   31.0720  -11.3310    0.0000 C   0  0
   31.7860  -10.9180    0.0000 C   0  0
   32.5010  -11.3310    0.0000 C   0  0
   33.2150  -10.9180    0.0000 C   0  0
   33.9300  -11.3310    0.0000 C   0  0
   34.6440  -10.9180    0.0000 C   0  0
   35.3580  -11.3310    0.0000 C   0  0
   36.0730  -10.9180    0.0000 C   0  0
   36.7880  -11.3310    0.0000 C   0  0
   37.5020  -10.9180    0.0000 C   0  0
   38.2160  -11.3310    0.0000 C   0  0
   38.2160  -12.1560    0.0000 O   0  0
   43.2180  -10.0930    0.0000 C   0  0
   43.9320   -9.6810    0.0000 C   0  0
   43.9320   -8.8560    0.0000 C   0  0
   44.6470   -8.4430    0.0000 C   0  0
   44.6470   -7.6180    0.0000 C   0  0
   45.3610   -7.2060    0.0000 C   0  0
   46.0760   -7.6180    0.0000 C   0  0
   46.0760   -8.4430    0.0000 C   0  0
   46.7900   -8.8560    0.0000 C   0  0
   46.7900   -9.6810    0.0000 C   0  0
   46.0760  -10.0930    0.0000 C   0  0
   46.0760  -10.9180    0.0000 C   0  0
   45.3610  -11.3310    0.0000 C   0  0
   44.6470  -10.9180    0.0000 C   0  0
   43.9320  -11.3310    0.0000 C   0  0
   43.2180  -10.9180    0.0000 C   0  0
   42.5030  -11.3310    0.0000 C   0  0
   41.7890  -10.9180    0.0000 C   0  0
   41.7890  -10.0930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07365

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14050

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   41.8990    0.4660    0.0000 C   0  0
   41.8990    1.2900    0.0000 C   0  0  1  0  0  0
   41.1850    1.7030    0.0000 C   0  0
   42.6140    0.0530    0.0000 O   0  0
   40.4700    1.2900    0.0000 O   0  0
   42.6140    1.7030    0.0000 O   0  0
   26.1810    1.2900    0.0000 C   0  0
   26.8950    1.7030    0.0000 C   0  0
   27.6100    1.2900    0.0000 C   0  0
   28.3240    1.7030    0.0000 C   0  0
   29.0390    1.2900    0.0000 C   0  0
   29.7530    1.7030    0.0000 C   0  0
   30.4680    1.2900    0.0000 C   0  0
   31.1820    1.7030    0.0000 C   0  0
   31.8970    1.2900    0.0000 C   0  0
   32.6110    1.7030    0.0000 C   0  0
   33.3260    1.2900    0.0000 C   0  0
   34.0400    1.7030    0.0000 C   0  0
   34.7550    1.2900    0.0000 C   0  0
   35.4690    1.7030    0.0000 C   0  0
   36.1840    1.2900    0.0000 C   0  0
   36.8980    1.7030    0.0000 C   0  0
   37.6120    1.2900    0.0000 C   0  0
   38.3270    1.7030    0.0000 C   0  0
   39.0410    1.2900    0.0000 C   0  0
   39.7560    1.7030    0.0000 C   0  0
   39.7560    2.5280    0.0000 O   0  0
   47.6150    5.4160    0.0000 C   0  0
   48.3300    5.0030    0.0000 C   0  0
   49.0440    5.4160    0.0000 C   0  0
   49.7580    5.0030    0.0000 C   0  0
   49.7580    4.1780    0.0000 C   0  0
   50.4730    3.7660    0.0000 C   0  0
   50.4730    2.9400    0.0000 C   0  0
   49.7580    2.5280    0.0000 C   0  0
   49.7580    1.7030    0.0000 C   0  0
   49.0440    1.2900    0.0000 C   0  0
   48.3300    1.7030    0.0000 C   0  0
   47.6150    1.2900    0.0000 C   0  0
   46.9010    1.7030    0.0000 C   0  0
   46.1860    1.2900    0.0000 C   0  0
   45.4720    1.7030    0.0000 C   0  0
   44.7570    1.2900    0.0000 C   0  0
   44.0430    1.7030    0.0000 C   0  0
   43.3280    1.2900    0.0000 C   0  0
   43.3280    0.4660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07366

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14051

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   40.3600   -9.9630    0.0000 C   0  0
   40.3600  -10.7880    0.0000 C   0  0  1  0  0  0
   39.6450  -11.2000    0.0000 C   0  0
   41.0740   -9.5500    0.0000 O   0  0
   38.9310  -10.7880    0.0000 O   0  0
   41.0740  -11.2000    0.0000 O   0  0
   24.6420  -10.7880    0.0000 C   0  0
   25.3560  -11.2000    0.0000 C   0  0
   26.0700  -10.7880    0.0000 C   0  0
   26.7850  -11.2000    0.0000 C   0  0
   27.4990  -10.7880    0.0000 C   0  0
   28.2140  -11.2000    0.0000 C   0  0
   28.9280  -10.7880    0.0000 C   0  0
   29.6430  -11.2000    0.0000 C   0  0
   30.3570  -10.7880    0.0000 C   0  0
   31.0720  -11.2000    0.0000 C   0  0
   31.7860  -10.7880    0.0000 C   0  0
   32.5010  -11.2000    0.0000 C   0  0
   33.2150  -10.7880    0.0000 C   0  0
   33.9300  -11.2000    0.0000 C   0  0
   34.6440  -10.7880    0.0000 C   0  0
   35.3580  -11.2000    0.0000 C   0  0
   36.0730  -10.7880    0.0000 C   0  0
   36.7880  -11.2000    0.0000 C   0  0
   37.5020  -10.7880    0.0000 C   0  0
   38.2160  -11.2000    0.0000 C   0  0
   38.2160  -12.0260    0.0000 O   0  0
   42.5030   -8.7260    0.0000 C   0  0
   43.2180   -8.3130    0.0000 C   0  0
   43.2180   -7.4880    0.0000 C   0  0
   43.9320   -7.0760    0.0000 C   0  0
   44.6470   -7.4880    0.0000 C   0  0
   45.3610   -7.0760    0.0000 C   0  0
   46.0760   -7.4880    0.0000 C   0  0
   46.0760   -8.3130    0.0000 C   0  0
   46.7900   -8.7260    0.0000 C   0  0
   46.7900   -9.5500    0.0000 C   0  0
   46.0760   -9.9630    0.0000 C   0  0
   46.0760  -10.7880    0.0000 C   0  0
   45.3610  -11.2000    0.0000 C   0  0
   44.6470  -10.7880    0.0000 C   0  0
   43.9320  -11.2000    0.0000 C   0  0
   43.2180  -10.7880    0.0000 C   0  0
   42.5030  -11.2000    0.0000 C   0  0
   41.7890  -10.7880    0.0000 C   0  0
   41.7890   -9.9630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07367

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14052

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   41.3550  -11.5280    0.0000 C   0  0
   41.3550  -12.3530    0.0000 C   0  0  1  0  0  0
   40.6400  -12.7660    0.0000 C   0  0
   42.0690  -11.1160    0.0000 O   0  0
   39.9260  -12.3530    0.0000 O   0  0
   42.0690  -12.7660    0.0000 O   0  0
   25.6370  -12.3530    0.0000 C   0  0
   26.3510  -12.7660    0.0000 C   0  0
   27.0660  -12.3530    0.0000 C   0  0
   27.7800  -12.7660    0.0000 C   0  0
   28.4940  -12.3530    0.0000 C   0  0
   29.2090  -12.7660    0.0000 C   0  0
   29.9230  -12.3530    0.0000 C   0  0
   30.6380  -12.7660    0.0000 C   0  0
   31.3520  -12.3530    0.0000 C   0  0
   32.0670  -12.7660    0.0000 C   0  0
   32.7810  -12.3530    0.0000 C   0  0
   33.4960  -12.7660    0.0000 C   0  0
   34.2100  -12.3530    0.0000 C   0  0
   34.9250  -12.7660    0.0000 C   0  0
   35.6390  -12.3530    0.0000 C   0  0
   36.3540  -12.7660    0.0000 C   0  0
   37.0680  -12.3530    0.0000 C   0  0
   37.7830  -12.7660    0.0000 C   0  0
   38.4970  -12.3530    0.0000 C   0  0
   39.2120  -12.7660    0.0000 C   0  0
   39.2120  -13.5910    0.0000 O   0  0
   56.3590  -12.7660    0.0000 C   0  0
   55.6440  -12.3530    0.0000 C   0  0
   54.9300  -12.7660    0.0000 C   0  0
   54.2150  -12.3530    0.0000 C   0  0
   53.5010  -12.7660    0.0000 C   0  0
   52.7860  -12.3530    0.0000 C   0  0
   52.0720  -12.7660    0.0000 C   0  0
   51.3580  -12.3530    0.0000 C   0  0
   50.6430  -12.7660    0.0000 C   0  0
   49.9290  -12.3530    0.0000 C   0  0
   49.2140  -12.7660    0.0000 C   0  0
   48.5000  -12.3530    0.0000 C   0  0
   47.7850  -12.7660    0.0000 C   0  0
   47.0710  -12.3530    0.0000 C   0  0
   46.3560  -12.7660    0.0000 C   0  0
   45.6420  -12.3530    0.0000 C   0  0
   44.9270  -12.7660    0.0000 C   0  0
   44.2130  -12.3530    0.0000 C   0  0
   43.4980  -12.7660    0.0000 C   0  0
   42.7840  -12.3530    0.0000 C   0  0
   42.7840  -11.5280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:0/0:0)
LMGL02010117

> <Source_Id>
HMDB07368
LMGL02010117

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
14053

> <Molecular_Formula>
C43H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   41.9850    0.7190    0.0000 C   0  0
   41.9850    1.5440    0.0000 C   0  0  1  0  0  0
   41.2710    1.9570    0.0000 C   0  0
   42.7000    0.3070    0.0000 O   0  0
   40.5560    1.5440    0.0000 O   0  0
   42.7000    1.9570    0.0000 O   0  0
   26.2670    1.5440    0.0000 C   0  0
   26.9810    1.9570    0.0000 C   0  0
   27.6960    1.5440    0.0000 C   0  0
   28.4100    1.9570    0.0000 C   0  0
   29.1250    1.5440    0.0000 C   0  0
   29.8390    1.9570    0.0000 C   0  0
   30.5540    1.5440    0.0000 C   0  0
   31.2680    1.9570    0.0000 C   0  0
   31.9830    1.5440    0.0000 C   0  0
   32.6970    1.9570    0.0000 C   0  0
   33.4120    1.5440    0.0000 C   0  0
   34.1260    1.9570    0.0000 C   0  0
   34.8400    1.5440    0.0000 C   0  0
   35.5550    1.9570    0.0000 C   0  0
   36.2690    1.5440    0.0000 C   0  0
   36.9840    1.9570    0.0000 C   0  0
   37.6980    1.5440    0.0000 C   0  0
   38.4130    1.9570    0.0000 C   0  0
   39.1270    1.5440    0.0000 C   0  0
   39.8420    1.9570    0.0000 C   0  0
   39.8420    2.7820    0.0000 O   0  0
   48.4160    6.9070    0.0000 C   0  0
   49.1300    6.4940    0.0000 C   0  0
   49.1300    5.6690    0.0000 C   0  0
   49.8440    5.2570    0.0000 C   0  0
   49.8440    4.4320    0.0000 C   0  0
   50.5590    4.0190    0.0000 C   0  0
   50.5590    3.1940    0.0000 C   0  0
   51.2730    2.7820    0.0000 C   0  0
   51.2730    1.9570    0.0000 C   0  0
   50.5590    1.5440    0.0000 C   0  0
   49.8440    1.9570    0.0000 C   0  0
   49.1300    1.5440    0.0000 C   0  0
   48.4160    1.9570    0.0000 C   0  0
   47.7010    1.5440    0.0000 C   0  0
   46.9860    1.9570    0.0000 C   0  0
   46.2720    1.5440    0.0000 C   0  0
   45.5580    1.9570    0.0000 C   0  0
   44.8430    1.5440    0.0000 C   0  0
   44.1290    1.9570    0.0000 C   0  0
   43.4140    1.5440    0.0000 C   0  0
   43.4140    0.7190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:1(11Z)/0:0)
LMGL02010128

> <Source_Id>
HMDB07369
LMGL02010128

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14054

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   42.1620    0.6460    0.0000 C   0  0
   42.1620    1.4710    0.0000 C   0  0  1  0  0  0
   41.4480    1.8840    0.0000 C   0  0
   42.8760    0.2340    0.0000 O   0  0
   40.7330    1.4710    0.0000 O   0  0
   42.8760    1.8840    0.0000 O   0  0
   26.4440    1.4710    0.0000 C   0  0
   27.1580    1.8840    0.0000 C   0  0
   27.8730    1.4710    0.0000 C   0  0
   28.5870    1.8840    0.0000 C   0  0
   29.3020    1.4710    0.0000 C   0  0
   30.0160    1.8840    0.0000 C   0  0
   30.7300    1.4710    0.0000 C   0  0
   31.4450    1.8840    0.0000 C   0  0
   32.1590    1.4710    0.0000 C   0  0
   32.8740    1.8840    0.0000 C   0  0
   33.5880    1.4710    0.0000 C   0  0
   34.3030    1.8840    0.0000 C   0  0
   35.0170    1.4710    0.0000 C   0  0
   35.7320    1.8840    0.0000 C   0  0
   36.4460    1.4710    0.0000 C   0  0
   37.1610    1.8840    0.0000 C   0  0
   37.8750    1.4710    0.0000 C   0  0
   38.5900    1.8840    0.0000 C   0  0
   39.3040    1.4710    0.0000 C   0  0
   40.0190    1.8840    0.0000 C   0  0
   40.0190    2.7090    0.0000 O   0  0
   48.5920    4.3590    0.0000 C   0  0
   49.3070    3.9460    0.0000 C   0  0
   50.0210    4.3590    0.0000 C   0  0
   50.7360    3.9460    0.0000 C   0  0
   51.4500    4.3590    0.0000 C   0  0
   52.1650    3.9460    0.0000 C   0  0
   52.1650    3.1210    0.0000 C   0  0
   51.4500    2.7090    0.0000 C   0  0
   51.4500    1.8840    0.0000 C   0  0
   50.7360    1.4710    0.0000 C   0  0
   50.0210    1.8840    0.0000 C   0  0
   49.3070    1.4710    0.0000 C   0  0
   48.5920    1.8840    0.0000 C   0  0
   47.8780    1.4710    0.0000 C   0  0
   47.1630    1.8840    0.0000 C   0  0
   46.4490    1.4710    0.0000 C   0  0
   45.7340    1.8840    0.0000 C   0  0
   45.0200    1.4710    0.0000 C   0  0
   44.3050    1.8840    0.0000 C   0  0
   43.5910    1.4710    0.0000 C   0  0
   43.5910    0.6460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:2(11Z,14Z)/0:0)
LMGL02010140

> <Source_Id>
HMDB07370
LMGL02010140

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14055

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.5710    0.7110    0.0000 C   0  0
   40.5710    1.5360    0.0000 C   0  0  1  0  0  0
   39.8560    1.9480    0.0000 C   0  0
   41.2850    0.2980    0.0000 O   0  0
   39.1420    1.5360    0.0000 O   0  0
   41.2850    1.9480    0.0000 O   0  0
   24.8530    1.5360    0.0000 C   0  0
   25.5670    1.9480    0.0000 C   0  0
   26.2820    1.5360    0.0000 C   0  0
   26.9960    1.9480    0.0000 C   0  0
   27.7100    1.5360    0.0000 C   0  0
   28.4250    1.9480    0.0000 C   0  0
   29.1390    1.5360    0.0000 C   0  0
   29.8540    1.9480    0.0000 C   0  0
   30.5680    1.5360    0.0000 C   0  0
   31.2830    1.9480    0.0000 C   0  0
   31.9970    1.5360    0.0000 C   0  0
   32.7120    1.9480    0.0000 C   0  0
   33.4260    1.5360    0.0000 C   0  0
   34.1410    1.9480    0.0000 C   0  0
   34.8550    1.5360    0.0000 C   0  0
   35.5700    1.9480    0.0000 C   0  0
   36.2840    1.5360    0.0000 C   0  0
   36.9990    1.9480    0.0000 C   0  0
   37.7130    1.5360    0.0000 C   0  0
   38.4280    1.9480    0.0000 C   0  0
   38.4280    2.7730    0.0000 O   0  0
   41.2850    9.3730    0.0000 C   0  0
   42.0000    8.9610    0.0000 C   0  0
   42.0000    8.1360    0.0000 C   0  0
   42.7140    7.7230    0.0000 C   0  0
   42.7140    6.8980    0.0000 C   0  0
   43.4290    6.4860    0.0000 C   0  0
   43.4290    5.6610    0.0000 C   0  0
   44.1430    5.2480    0.0000 C   0  0
   44.8580    5.6610    0.0000 C   0  0
   45.5720    5.2480    0.0000 C   0  0
   45.5720    4.4230    0.0000 C   0  0
   46.2870    4.0110    0.0000 C   0  0
   46.2870    3.1860    0.0000 C   0  0
   45.5720    2.7730    0.0000 C   0  0
   45.5720    1.9480    0.0000 C   0  0
   44.8580    1.5360    0.0000 C   0  0
   44.1430    1.9480    0.0000 C   0  0
   43.4290    1.5360    0.0000 C   0  0
   42.7140    1.9480    0.0000 C   0  0
   42.0000    1.5360    0.0000 C   0  0
   42.0000    0.7110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07371

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14056

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.6220  -10.4850    0.0000 C   0  0
   40.6220  -11.3100    0.0000 C   0  0  1  0  0  0
   39.9080  -11.7220    0.0000 C   0  0
   41.3370  -10.0720    0.0000 O   0  0
   39.1940  -11.3100    0.0000 O   0  0
   41.3370  -11.7220    0.0000 O   0  0
   24.9040  -11.3100    0.0000 C   0  0
   25.6190  -11.7220    0.0000 C   0  0
   26.3330  -11.3100    0.0000 C   0  0
   27.0480  -11.7220    0.0000 C   0  0
   27.7620  -11.3100    0.0000 C   0  0
   28.4760  -11.7220    0.0000 C   0  0
   29.1910  -11.3100    0.0000 C   0  0
   29.9060  -11.7220    0.0000 C   0  0
   30.6200  -11.3100    0.0000 C   0  0
   31.3340  -11.7220    0.0000 C   0  0
   32.0490  -11.3100    0.0000 C   0  0
   32.7630  -11.7220    0.0000 C   0  0
   33.4780  -11.3100    0.0000 C   0  0
   34.1920  -11.7220    0.0000 C   0  0
   34.9070  -11.3100    0.0000 C   0  0
   35.6210  -11.7220    0.0000 C   0  0
   36.3360  -11.3100    0.0000 C   0  0
   37.0500  -11.7220    0.0000 C   0  0
   37.7650  -11.3100    0.0000 C   0  0
   38.4790  -11.7220    0.0000 C   0  0
   38.4790  -12.5470    0.0000 O   0  0
   44.9090  -10.4850    0.0000 C   0  0
   45.6240  -10.0720    0.0000 C   0  0
   45.6240   -9.2470    0.0000 C   0  0
   46.3380   -8.8350    0.0000 C   0  0
   46.3380   -8.0100    0.0000 C   0  0
   47.0530   -7.5970    0.0000 C   0  0
   47.7670   -8.0100    0.0000 C   0  0
   47.7670   -8.8350    0.0000 C   0  0
   48.4820   -9.2470    0.0000 C   0  0
   48.4820  -10.0720    0.0000 C   0  0
   47.7670  -10.4850    0.0000 C   0  0
   47.7670  -11.3100    0.0000 C   0  0
   47.0530  -11.7220    0.0000 C   0  0
   46.3380  -11.3100    0.0000 C   0  0
   45.6240  -11.7220    0.0000 C   0  0
   44.9090  -11.3100    0.0000 C   0  0
   44.1950  -11.7220    0.0000 C   0  0
   43.4800  -11.3100    0.0000 C   0  0
   42.7660  -11.7220    0.0000 C   0  0
   42.0520  -11.3100    0.0000 C   0  0
   42.0520  -10.4850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:3(8Z,11Z,14Z)/0:0)
LMGL02010152

> <Source_Id>
HMDB07372
LMGL02010152

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14057

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.9500    0.3460    0.0000 C   0  0
   40.9500    1.1710    0.0000 C   0  0  1  0  0  0
   40.2350    1.5840    0.0000 C   0  0
   41.6640   -0.0660    0.0000 O   0  0
   39.5210    1.1710    0.0000 O   0  0
   41.6640    1.5840    0.0000 O   0  0
   25.2310    1.1710    0.0000 C   0  0
   25.9460    1.5840    0.0000 C   0  0
   26.6600    1.1710    0.0000 C   0  0
   27.3750    1.5840    0.0000 C   0  0
   28.0890    1.1710    0.0000 C   0  0
   28.8040    1.5840    0.0000 C   0  0
   29.5180    1.1710    0.0000 C   0  0
   30.2330    1.5840    0.0000 C   0  0
   30.9470    1.1710    0.0000 C   0  0
   31.6620    1.5840    0.0000 C   0  0
   32.3760    1.1710    0.0000 C   0  0
   33.0910    1.5840    0.0000 C   0  0
   33.8050    1.1710    0.0000 C   0  0
   34.5200    1.5840    0.0000 C   0  0
   35.2340    1.1710    0.0000 C   0  0
   35.9480    1.5840    0.0000 C   0  0
   36.6630    1.1710    0.0000 C   0  0
   37.3770    1.5840    0.0000 C   0  0
   38.0920    1.1710    0.0000 C   0  0
   38.8060    1.5840    0.0000 C   0  0
   38.8060    2.4090    0.0000 O   0  0
   45.2370    2.8210    0.0000 C   0  0
   44.5220    2.4090    0.0000 C   0  0
   43.8080    2.8210    0.0000 C   0  0
   43.8080    3.6460    0.0000 C   0  0
   43.0930    4.0590    0.0000 C   0  0
   43.0930    4.8840    0.0000 C   0  0
   43.8080    5.2960    0.0000 C   0  0
   44.5220    4.8840    0.0000 C   0  0
   45.2370    5.2960    0.0000 C   0  0
   45.9510    4.8840    0.0000 C   0  0
   45.9510    4.0590    0.0000 C   0  0
   46.6660    3.6460    0.0000 C   0  0
   46.6660    2.8210    0.0000 C   0  0
   45.9510    2.4090    0.0000 C   0  0
   45.9510    1.5840    0.0000 C   0  0
   45.2370    1.1710    0.0000 C   0  0
   44.5220    1.5840    0.0000 C   0  0
   43.8080    1.1710    0.0000 C   0  0
   43.0930    1.5840    0.0000 C   0  0
   42.3790    1.1710    0.0000 C   0  0
   42.3790    0.3460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010165

> <Source_Id>
HMDB07373
LMGL02010165

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14058

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.6220  -10.3600    0.0000 C   0  0
   40.6220  -11.1850    0.0000 C   0  0  1  0  0  0
   39.9080  -11.5970    0.0000 C   0  0
   41.3370   -9.9470    0.0000 O   0  0
   39.1940  -11.1850    0.0000 O   0  0
   41.3370  -11.5970    0.0000 O   0  0
   24.9040  -11.1850    0.0000 C   0  0
   25.6190  -11.5970    0.0000 C   0  0
   26.3330  -11.1850    0.0000 C   0  0
   27.0480  -11.5970    0.0000 C   0  0
   27.7620  -11.1850    0.0000 C   0  0
   28.4760  -11.5970    0.0000 C   0  0
   29.1910  -11.1850    0.0000 C   0  0
   29.9060  -11.5970    0.0000 C   0  0
   30.6200  -11.1850    0.0000 C   0  0
   31.3340  -11.5970    0.0000 C   0  0
   32.0490  -11.1850    0.0000 C   0  0
   32.7630  -11.5970    0.0000 C   0  0
   33.4780  -11.1850    0.0000 C   0  0
   34.1920  -11.5970    0.0000 C   0  0
   34.9070  -11.1850    0.0000 C   0  0
   35.6210  -11.5970    0.0000 C   0  0
   36.3360  -11.1850    0.0000 C   0  0
   37.0500  -11.5970    0.0000 C   0  0
   37.7650  -11.1850    0.0000 C   0  0
   38.4790  -11.5970    0.0000 C   0  0
   38.4790  -12.4220    0.0000 O   0  0
   44.1950   -9.1220    0.0000 C   0  0
   44.9090   -8.7100    0.0000 C   0  0
   44.9090   -7.8850    0.0000 C   0  0
   45.6240   -7.4720    0.0000 C   0  0
   46.3380   -7.8850    0.0000 C   0  0
   47.0530   -7.4720    0.0000 C   0  0
   47.7670   -7.8850    0.0000 C   0  0
   47.7670   -8.7100    0.0000 C   0  0
   48.4820   -9.1220    0.0000 C   0  0
   48.4820   -9.9470    0.0000 C   0  0
   47.7670  -10.3600    0.0000 C   0  0
   47.7670  -11.1850    0.0000 C   0  0
   47.0530  -11.5970    0.0000 C   0  0
   46.3380  -11.1850    0.0000 C   0  0
   45.6240  -11.5970    0.0000 C   0  0
   44.9090  -11.1850    0.0000 C   0  0
   44.1950  -11.5970    0.0000 C   0  0
   43.4800  -11.1850    0.0000 C   0  0
   42.7660  -11.5970    0.0000 C   0  0
   42.0520  -11.1850    0.0000 C   0  0
   42.0520  -10.3600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07374

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14059

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.8490    0.2800    0.0000 C   0  0
   40.8490    1.1050    0.0000 C   0  0  1  0  0  0
   40.1340    1.5170    0.0000 C   0  0
   41.5630   -0.1330    0.0000 O   0  0
   39.4200    1.1050    0.0000 O   0  0
   41.5630    1.5170    0.0000 O   0  0
   25.1300    1.1050    0.0000 C   0  0
   25.8450    1.5170    0.0000 C   0  0
   26.5590    1.1050    0.0000 C   0  0
   27.2740    1.5170    0.0000 C   0  0
   27.9880    1.1050    0.0000 C   0  0
   28.7030    1.5170    0.0000 C   0  0
   29.4170    1.1050    0.0000 C   0  0
   30.1320    1.5170    0.0000 C   0  0
   30.8460    1.1050    0.0000 C   0  0
   31.5610    1.5170    0.0000 C   0  0
   32.2750    1.1050    0.0000 C   0  0
   32.9900    1.5170    0.0000 C   0  0
   33.7040    1.1050    0.0000 C   0  0
   34.4180    1.5170    0.0000 C   0  0
   35.1330    1.1050    0.0000 C   0  0
   35.8470    1.5170    0.0000 C   0  0
   36.5620    1.1050    0.0000 C   0  0
   37.2760    1.5170    0.0000 C   0  0
   37.9910    1.1050    0.0000 C   0  0
   38.7050    1.5170    0.0000 C   0  0
   38.7050    2.3420    0.0000 O   0  0
   43.7070    2.7550    0.0000 C   0  0
   42.9920    2.3420    0.0000 C   0  0
   42.2780    2.7550    0.0000 C   0  0
   42.2780    3.5800    0.0000 C   0  0
   42.9920    3.9920    0.0000 C   0  0
   42.9920    4.8170    0.0000 C   0  0
   43.7070    5.2300    0.0000 C   0  0
   44.4210    4.8170    0.0000 C   0  0
   45.1360    5.2300    0.0000 C   0  0
   45.8500    4.8170    0.0000 C   0  0
   45.8500    3.9920    0.0000 C   0  0
   46.5640    3.5800    0.0000 C   0  0
   46.5640    2.7550    0.0000 C   0  0
   45.8500    2.3420    0.0000 C   0  0
   45.8500    1.5170    0.0000 C   0  0
   45.1360    1.1050    0.0000 C   0  0
   44.4210    1.5170    0.0000 C   0  0
   43.7070    1.1050    0.0000 C   0  0
   42.9920    1.5170    0.0000 C   0  0
   42.2780    1.1050    0.0000 C   0  0
   42.2780    0.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010177

> <Source_Id>
HMDB07375
LMGL02010177

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14060

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   41.5610  -11.8760    0.0000 C   0  0
   41.5610  -12.7010    0.0000 C   0  0  1  0  0  0
   40.8460  -13.1140    0.0000 C   0  0
   42.2750  -11.4640    0.0000 O   0  0
   40.1320  -12.7010    0.0000 O   0  0
   42.2750  -13.1140    0.0000 O   0  0
   25.8420  -12.7010    0.0000 C   0  0
   26.5570  -13.1140    0.0000 C   0  0
   27.2710  -12.7010    0.0000 C   0  0
   27.9860  -13.1140    0.0000 C   0  0
   28.7000  -12.7010    0.0000 C   0  0
   29.4150  -13.1140    0.0000 C   0  0
   30.1290  -12.7010    0.0000 C   0  0
   30.8440  -13.1140    0.0000 C   0  0
   31.5580  -12.7010    0.0000 C   0  0
   32.2730  -13.1140    0.0000 C   0  0
   32.9870  -12.7010    0.0000 C   0  0
   33.7020  -13.1140    0.0000 C   0  0
   34.4160  -12.7010    0.0000 C   0  0
   35.1300  -13.1140    0.0000 C   0  0
   35.8450  -12.7010    0.0000 C   0  0
   36.5600  -13.1140    0.0000 C   0  0
   37.2740  -12.7010    0.0000 C   0  0
   37.9880  -13.1140    0.0000 C   0  0
   38.7030  -12.7010    0.0000 C   0  0
   39.4170  -13.1140    0.0000 C   0  0
   39.4170  -13.9380    0.0000 O   0  0
   57.9940  -13.1140    0.0000 C   0  0
   57.2790  -12.7010    0.0000 C   0  0
   56.5650  -13.1140    0.0000 C   0  0
   55.8500  -12.7010    0.0000 C   0  0
   55.1360  -13.1140    0.0000 C   0  0
   54.4210  -12.7010    0.0000 C   0  0
   53.7070  -13.1140    0.0000 C   0  0
   52.9920  -12.7010    0.0000 C   0  0
   52.2780  -13.1140    0.0000 C   0  0
   51.5630  -12.7010    0.0000 C   0  0
   50.8490  -13.1140    0.0000 C   0  0
   50.1340  -12.7010    0.0000 C   0  0
   49.4200  -13.1140    0.0000 C   0  0
   48.7060  -12.7010    0.0000 C   0  0
   47.9910  -13.1140    0.0000 C   0  0
   47.2760  -12.7010    0.0000 C   0  0
   46.5620  -13.1140    0.0000 C   0  0
   45.8480  -12.7010    0.0000 C   0  0
   45.1330  -13.1140    0.0000 C   0  0
   44.4190  -12.7010    0.0000 C   0  0
   43.7040  -13.1140    0.0000 C   0  0
   42.9900  -12.7010    0.0000 C   0  0
   42.9900  -11.8760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:0/0:0)
LMGL02010200

> <Source_Id>
HMDB07376
LMGL02010200

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
14061

> <Molecular_Formula>
C45H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.663175

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   42.2270    1.0150    0.0000 C   0  0
   42.2270    1.8400    0.0000 C   0  0  1  0  0  0
   41.5120    2.2530    0.0000 C   0  0
   42.9410    0.6030    0.0000 O   0  0
   40.7980    1.8400    0.0000 O   0  0
   42.9410    2.2530    0.0000 O   0  0
   26.5080    1.8400    0.0000 C   0  0
   27.2230    2.2530    0.0000 C   0  0
   27.9370    1.8400    0.0000 C   0  0
   28.6520    2.2530    0.0000 C   0  0
   29.3660    1.8400    0.0000 C   0  0
   30.0810    2.2530    0.0000 C   0  0
   30.7950    1.8400    0.0000 C   0  0
   31.5100    2.2530    0.0000 C   0  0
   32.2240    1.8400    0.0000 C   0  0
   32.9390    2.2530    0.0000 C   0  0
   33.6530    1.8400    0.0000 C   0  0
   34.3680    2.2530    0.0000 C   0  0
   35.0820    1.8400    0.0000 C   0  0
   35.7960    2.2530    0.0000 C   0  0
   36.5110    1.8400    0.0000 C   0  0
   37.2250    2.2530    0.0000 C   0  0
   37.9400    1.8400    0.0000 C   0  0
   38.6540    2.2530    0.0000 C   0  0
   39.3690    1.8400    0.0000 C   0  0
   40.0830    2.2530    0.0000 C   0  0
   40.0830    3.0780    0.0000 O   0  0
   50.0860    7.2030    0.0000 C   0  0
   50.8000    6.7900    0.0000 C   0  0
   50.8000    5.9650    0.0000 C   0  0
   51.5150    5.5530    0.0000 C   0  0
   51.5150    4.7280    0.0000 C   0  0
   52.2290    4.3150    0.0000 C   0  0
   52.2290    3.4900    0.0000 C   0  0
   52.9440    3.0780    0.0000 C   0  0
   52.9440    2.2530    0.0000 C   0  0
   52.2290    1.8400    0.0000 C   0  0
   51.5150    2.2530    0.0000 C   0  0
   50.8000    1.8400    0.0000 C   0  0
   50.0860    2.2530    0.0000 C   0  0
   49.3710    1.8400    0.0000 C   0  0
   48.6570    2.2530    0.0000 C   0  0
   47.9420    1.8400    0.0000 C   0  0
   47.2280    2.2530    0.0000 C   0  0
   46.5140    1.8400    0.0000 C   0  0
   45.7990    2.2530    0.0000 C   0  0
   45.0850    1.8400    0.0000 C   0  0
   44.3700    2.2530    0.0000 C   0  0
   43.6560    1.8400    0.0000 C   0  0
   43.6560    1.0150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:1(13Z)/0:0)
LMGL02010211

> <Source_Id>
HMDB07377
LMGL02010211

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14062

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   42.3970    0.9450    0.0000 C   0  0
   42.3970    1.7700    0.0000 C   0  0  1  0  0  0
   41.6820    2.1830    0.0000 C   0  0
   43.1110    0.5330    0.0000 O   0  0
   40.9680    1.7700    0.0000 O   0  0
   43.1110    2.1830    0.0000 O   0  0
   26.6780    1.7700    0.0000 C   0  0
   27.3930    2.1830    0.0000 C   0  0
   28.1070    1.7700    0.0000 C   0  0
   28.8220    2.1830    0.0000 C   0  0
   29.5360    1.7700    0.0000 C   0  0
   30.2510    2.1830    0.0000 C   0  0
   30.9650    1.7700    0.0000 C   0  0
   31.6800    2.1830    0.0000 C   0  0
   32.3940    1.7700    0.0000 C   0  0
   33.1080    2.1830    0.0000 C   0  0
   33.8230    1.7700    0.0000 C   0  0
   34.5370    2.1830    0.0000 C   0  0
   35.2520    1.7700    0.0000 C   0  0
   35.9660    2.1830    0.0000 C   0  0
   36.6810    1.7700    0.0000 C   0  0
   37.3950    2.1830    0.0000 C   0  0
   38.1100    1.7700    0.0000 C   0  0
   38.8240    2.1830    0.0000 C   0  0
   39.5390    1.7700    0.0000 C   0  0
   40.2530    2.1830    0.0000 C   0  0
   40.2530    3.0080    0.0000 O   0  0
   50.2560    4.6580    0.0000 C   0  0
   50.9700    4.2450    0.0000 C   0  0
   51.6850    4.6580    0.0000 C   0  0
   52.3990    4.2450    0.0000 C   0  0
   53.1140    4.6580    0.0000 C   0  0
   53.8280    4.2450    0.0000 C   0  0
   53.8280    3.4200    0.0000 C   0  0
   53.1140    3.0080    0.0000 C   0  0
   53.1140    2.1830    0.0000 C   0  0
   52.3990    1.7700    0.0000 C   0  0
   51.6850    2.1830    0.0000 C   0  0
   50.9700    1.7700    0.0000 C   0  0
   50.2560    2.1830    0.0000 C   0  0
   49.5410    1.7700    0.0000 C   0  0
   48.8270    2.1830    0.0000 C   0  0
   48.1120    1.7700    0.0000 C   0  0
   47.3980    2.1830    0.0000 C   0  0
   46.6830    1.7700    0.0000 C   0  0
   45.9690    2.1830    0.0000 C   0  0
   45.2540    1.7700    0.0000 C   0  0
   44.5400    2.1830    0.0000 C   0  0
   43.8260    1.7700    0.0000 C   0  0
   43.8260    0.9450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:2(13Z,16Z)/0:0)
LMGL02010231

> <Source_Id>
HMDB07378
LMGL02010231

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14063

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   41.2320    0.6570    0.0000 C   0  0
   41.2320    1.4820    0.0000 C   0  0  1  0  0  0
   40.5170    1.8940    0.0000 C   0  0
   41.9460    0.2440    0.0000 O   0  0
   39.8030    1.4820    0.0000 O   0  0
   41.9460    1.8940    0.0000 O   0  0
   25.5140    1.4820    0.0000 C   0  0
   26.2280    1.8940    0.0000 C   0  0
   26.9420    1.4820    0.0000 C   0  0
   27.6570    1.8940    0.0000 C   0  0
   28.3710    1.4820    0.0000 C   0  0
   29.0860    1.8940    0.0000 C   0  0
   29.8000    1.4820    0.0000 C   0  0
   30.5150    1.8940    0.0000 C   0  0
   31.2290    1.4820    0.0000 C   0  0
   31.9440    1.8940    0.0000 C   0  0
   32.6580    1.4820    0.0000 C   0  0
   33.3730    1.8940    0.0000 C   0  0
   34.0870    1.4820    0.0000 C   0  0
   34.8020    1.8940    0.0000 C   0  0
   35.5160    1.4820    0.0000 C   0  0
   36.2310    1.8940    0.0000 C   0  0
   36.9450    1.4820    0.0000 C   0  0
   37.6600    1.8940    0.0000 C   0  0
   38.3740    1.4820    0.0000 C   0  0
   39.0880    1.8940    0.0000 C   0  0
   39.0880    2.7190    0.0000 O   0  0
   46.9480    3.1320    0.0000 C   0  0
   46.2330    2.7190    0.0000 C   0  0
   45.5190    3.1320    0.0000 C   0  0
   45.5190    3.9570    0.0000 C   0  0
   44.8040    4.3690    0.0000 C   0  0
   44.8040    5.1940    0.0000 C   0  0
   45.5190    5.6070    0.0000 C   0  0
   46.2330    5.1940    0.0000 C   0  0
   46.9480    5.6070    0.0000 C   0  0
   47.6620    5.1940    0.0000 C   0  0
   47.6620    4.3690    0.0000 C   0  0
   48.3770    3.9570    0.0000 C   0  0
   48.3770    3.1320    0.0000 C   0  0
   47.6620    2.7190    0.0000 C   0  0
   47.6620    1.8940    0.0000 C   0  0
   46.9480    1.4820    0.0000 C   0  0
   46.2330    1.8940    0.0000 C   0  0
   45.5190    1.4820    0.0000 C   0  0
   44.8040    1.8940    0.0000 C   0  0
   44.0900    1.4820    0.0000 C   0  0
   43.3750    1.8940    0.0000 C   0  0
   42.6610    1.4820    0.0000 C   0  0
   42.6610    0.6570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010240

> <Source_Id>
HMDB07379
LMGL02010240

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14064

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   39.5470   -9.4080    0.0000 C   0  0
   39.5470  -10.2330    0.0000 C   0  0  1  0  0  0
   38.8320  -10.6460    0.0000 C   0  0
   40.2610   -8.9960    0.0000 O   0  0
   38.1180  -10.2330    0.0000 O   0  0
   40.2610  -10.6460    0.0000 O   0  0
   23.8280  -10.2330    0.0000 C   0  0
   24.5430  -10.6460    0.0000 C   0  0
   25.2570  -10.2330    0.0000 C   0  0
   25.9720  -10.6460    0.0000 C   0  0
   26.6860  -10.2330    0.0000 C   0  0
   27.4010  -10.6460    0.0000 C   0  0
   28.1150  -10.2330    0.0000 C   0  0
   28.8300  -10.6460    0.0000 C   0  0
   29.5440  -10.2330    0.0000 C   0  0
   30.2590  -10.6460    0.0000 C   0  0
   30.9730  -10.2330    0.0000 C   0  0
   31.6880  -10.6460    0.0000 C   0  0
   32.4020  -10.2330    0.0000 C   0  0
   33.1170  -10.6460    0.0000 C   0  0
   33.8310  -10.2330    0.0000 C   0  0
   34.5460  -10.6460    0.0000 C   0  0
   35.2600  -10.2330    0.0000 C   0  0
   35.9740  -10.6460    0.0000 C   0  0
   36.6890  -10.2330    0.0000 C   0  0
   37.4030  -10.6460    0.0000 C   0  0
   37.4030  -11.4710    0.0000 O   0  0
   38.1180   -4.4580    0.0000 C   0  0
   38.1180   -5.2830    0.0000 C   0  0
   38.8320   -5.6960    0.0000 C   0  0
   38.8320   -6.5210    0.0000 C   0  0
   39.5470   -6.9330    0.0000 C   0  0
   39.5470   -7.7580    0.0000 C   0  0
   40.2610   -8.1710    0.0000 C   0  0
   40.9760   -7.7580    0.0000 C   0  0
   40.9760   -6.9330    0.0000 C   0  0
   41.6900   -6.5210    0.0000 C   0  0
   42.4050   -6.9330    0.0000 C   0  0
   43.1190   -6.5210    0.0000 C   0  0
   43.8340   -6.9330    0.0000 C   0  0
   43.8340   -7.7580    0.0000 C   0  0
   44.5480   -8.1710    0.0000 C   0  0
   44.5480   -8.9960    0.0000 C   0  0
   43.8340   -9.4080    0.0000 C   0  0
   43.8340  -10.2330    0.0000 C   0  0
   43.1190  -10.6460    0.0000 C   0  0
   42.4050  -10.2330    0.0000 C   0  0
   41.6900  -10.6460    0.0000 C   0  0
   40.9760  -10.2330    0.0000 C   0  0
   40.9760   -9.4080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07380

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14065

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   41.1350    0.5930    0.0000 C   0  0
   41.1350    1.4180    0.0000 C   0  0  1  0  0  0
   40.4200    1.8300    0.0000 C   0  0
   41.8490    0.1800    0.0000 O   0  0
   39.7060    1.4180    0.0000 O   0  0
   41.8490    1.8300    0.0000 O   0  0
   25.4160    1.4180    0.0000 C   0  0
   26.1310    1.8300    0.0000 C   0  0
   26.8450    1.4180    0.0000 C   0  0
   27.5600    1.8300    0.0000 C   0  0
   28.2740    1.4180    0.0000 C   0  0
   28.9890    1.8300    0.0000 C   0  0
   29.7030    1.4180    0.0000 C   0  0
   30.4180    1.8300    0.0000 C   0  0
   31.1320    1.4180    0.0000 C   0  0
   31.8470    1.8300    0.0000 C   0  0
   32.5610    1.4180    0.0000 C   0  0
   33.2760    1.8300    0.0000 C   0  0
   33.9900    1.4180    0.0000 C   0  0
   34.7050    1.8300    0.0000 C   0  0
   35.4190    1.4180    0.0000 C   0  0
   36.1340    1.8300    0.0000 C   0  0
   36.8480    1.4180    0.0000 C   0  0
   37.5620    1.8300    0.0000 C   0  0
   38.2770    1.4180    0.0000 C   0  0
   38.9910    1.8300    0.0000 C   0  0
   38.9910    2.6550    0.0000 O   0  0
   45.4220    3.0680    0.0000 C   0  0
   44.7070    2.6550    0.0000 C   0  0
   43.9930    3.0680    0.0000 C   0  0
   43.9930    3.8930    0.0000 C   0  0
   44.7070    4.3050    0.0000 C   0  0
   44.7070    5.1300    0.0000 C   0  0
   45.4220    5.5430    0.0000 C   0  0
   46.1360    5.1300    0.0000 C   0  0
   46.8510    5.5430    0.0000 C   0  0
   47.5650    5.1300    0.0000 C   0  0
   47.5650    4.3050    0.0000 C   0  0
   48.2800    3.8930    0.0000 C   0  0
   48.2800    3.0680    0.0000 C   0  0
   47.5650    2.6550    0.0000 C   0  0
   47.5650    1.8300    0.0000 C   0  0
   46.8510    1.4180    0.0000 C   0  0
   46.1360    1.8300    0.0000 C   0  0
   45.4220    1.4180    0.0000 C   0  0
   44.7070    1.8300    0.0000 C   0  0
   43.9930    1.4180    0.0000 C   0  0
   43.2780    1.8300    0.0000 C   0  0
   42.5640    1.4180    0.0000 C   0  0
   42.5640    0.5930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010249

> <Source_Id>
HMDB07381
LMGL02010249

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14066

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   39.6440   -9.4560    0.0000 C   0  0
   39.6440  -10.2810    0.0000 C   0  0  1  0  0  0
   38.9290  -10.6940    0.0000 C   0  0
   40.3580   -9.0440    0.0000 O   0  0
   38.2150  -10.2810    0.0000 O   0  0
   40.3580  -10.6940    0.0000 O   0  0
   23.9260  -10.2810    0.0000 C   0  0
   24.6400  -10.6940    0.0000 C   0  0
   25.3540  -10.2810    0.0000 C   0  0
   26.0690  -10.6940    0.0000 C   0  0
   26.7830  -10.2810    0.0000 C   0  0
   27.4980  -10.6940    0.0000 C   0  0
   28.2120  -10.2810    0.0000 C   0  0
   28.9270  -10.6940    0.0000 C   0  0
   29.6410  -10.2810    0.0000 C   0  0
   30.3560  -10.6940    0.0000 C   0  0
   31.0700  -10.2810    0.0000 C   0  0
   31.7850  -10.6940    0.0000 C   0  0
   32.4990  -10.2810    0.0000 C   0  0
   33.2140  -10.6940    0.0000 C   0  0
   33.9280  -10.2810    0.0000 C   0  0
   34.6430  -10.6940    0.0000 C   0  0
   35.3570  -10.2810    0.0000 C   0  0
   36.0720  -10.6940    0.0000 C   0  0
   36.7860  -10.2810    0.0000 C   0  0
   37.5000  -10.6940    0.0000 C   0  0
   37.5000  -11.5190    0.0000 O   0  0
   39.6440   -4.5060    0.0000 C   0  0
   39.6440   -5.3310    0.0000 C   0  0
   40.3580   -5.7440    0.0000 C   0  0
   40.3580   -6.5690    0.0000 C   0  0
   39.6440   -6.9810    0.0000 C   0  0
   39.6440   -7.8060    0.0000 C   0  0
   40.3580   -8.2190    0.0000 C   0  0
   41.0730   -7.8060    0.0000 C   0  0
   41.0730   -6.9810    0.0000 C   0  0
   41.7870   -6.5690    0.0000 C   0  0
   42.5020   -6.9810    0.0000 C   0  0
   43.2160   -6.5690    0.0000 C   0  0
   43.9310   -6.9810    0.0000 C   0  0
   43.9310   -7.8060    0.0000 C   0  0
   44.6450   -8.2190    0.0000 C   0  0
   44.6450   -9.0440    0.0000 C   0  0
   43.9310   -9.4560    0.0000 C   0  0
   43.9310  -10.2810    0.0000 C   0  0
   43.2160  -10.6940    0.0000 C   0  0
   42.5020  -10.2810    0.0000 C   0  0
   41.7870  -10.6940    0.0000 C   0  0
   41.0730  -10.2810    0.0000 C   0  0
   41.0730   -9.4560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010257

> <Source_Id>
HMDB07382
LMGL02010257

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14067

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   41.7440  -12.2240    0.0000 C   0  0
   41.7440  -13.0490    0.0000 C   0  0  1  0  0  0
   41.0290  -13.4620    0.0000 C   0  0
   42.4580  -11.8120    0.0000 O   0  0
   40.3150  -13.0490    0.0000 O   0  0
   42.4580  -13.4620    0.0000 O   0  0
   26.0260  -13.0490    0.0000 C   0  0
   26.7400  -13.4620    0.0000 C   0  0
   27.4540  -13.0490    0.0000 C   0  0
   28.1690  -13.4620    0.0000 C   0  0
   28.8830  -13.0490    0.0000 C   0  0
   29.5980  -13.4620    0.0000 C   0  0
   30.3120  -13.0490    0.0000 C   0  0
   31.0270  -13.4620    0.0000 C   0  0
   31.7410  -13.0490    0.0000 C   0  0
   32.4560  -13.4620    0.0000 C   0  0
   33.1700  -13.0490    0.0000 C   0  0
   33.8850  -13.4620    0.0000 C   0  0
   34.5990  -13.0490    0.0000 C   0  0
   35.3140  -13.4620    0.0000 C   0  0
   36.0280  -13.0490    0.0000 C   0  0
   36.7430  -13.4620    0.0000 C   0  0
   37.4570  -13.0490    0.0000 C   0  0
   38.1720  -13.4620    0.0000 C   0  0
   38.8860  -13.0490    0.0000 C   0  0
   39.6000  -13.4620    0.0000 C   0  0
   39.6000  -14.2870    0.0000 O   0  0
   59.6060  -13.4620    0.0000 C   0  0
   58.8910  -13.0490    0.0000 C   0  0
   58.1770  -13.4620    0.0000 C   0  0
   57.4620  -13.0490    0.0000 C   0  0
   56.7480  -13.4620    0.0000 C   0  0
   56.0330  -13.0490    0.0000 C   0  0
   55.3190  -13.4620    0.0000 C   0  0
   54.6040  -13.0490    0.0000 C   0  0
   53.8900  -13.4620    0.0000 C   0  0
   53.1750  -13.0490    0.0000 C   0  0
   52.4610  -13.4620    0.0000 C   0  0
   51.7460  -13.0490    0.0000 C   0  0
   51.0320  -13.4620    0.0000 C   0  0
   50.3180  -13.0490    0.0000 C   0  0
   49.6030  -13.4620    0.0000 C   0  0
   48.8890  -13.0490    0.0000 C   0  0
   48.1740  -13.4620    0.0000 C   0  0
   47.4600  -13.0490    0.0000 C   0  0
   46.7450  -13.4620    0.0000 C   0  0
   46.0310  -13.0490    0.0000 C   0  0
   45.3160  -13.4620    0.0000 C   0  0
   44.6020  -13.0490    0.0000 C   0  0
   43.8870  -13.4620    0.0000 C   0  0
   43.1730  -13.0490    0.0000 C   0  0
   43.1730  -12.2240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:0/24:0/0:0)

> <Source_Id>
HMDB07383

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
14068

> <Molecular_Formula>
C47H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.694475

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.4430    1.3160    0.0000 C   0  0
   42.4430    2.1410    0.0000 C   0  0  1  0  0  0
   41.7280    2.5530    0.0000 C   0  0
   43.1570    0.9030    0.0000 O   0  0
   41.0140    2.1410    0.0000 O   0  0
   43.1570    2.5530    0.0000 O   0  0
   26.7240    2.1410    0.0000 C   0  0
   27.4390    2.5530    0.0000 C   0  0
   28.1530    2.1410    0.0000 C   0  0
   28.8680    2.5530    0.0000 C   0  0
   29.5820    2.1410    0.0000 C   0  0
   30.2970    2.5530    0.0000 C   0  0
   31.0110    2.1410    0.0000 C   0  0
   31.7260    2.5530    0.0000 C   0  0
   32.4400    2.1410    0.0000 C   0  0
   33.1550    2.5530    0.0000 C   0  0
   33.8690    2.1410    0.0000 C   0  0
   34.5840    2.5530    0.0000 C   0  0
   35.2980    2.1410    0.0000 C   0  0
   36.0120    2.5530    0.0000 C   0  0
   36.7270    2.1410    0.0000 C   0  0
   37.4420    2.5530    0.0000 C   0  0
   38.1560    2.1410    0.0000 C   0  0
   38.8700    2.5530    0.0000 C   0  0
   39.5850    2.1410    0.0000 C   0  0
   40.2990    2.5530    0.0000 C   0  0
   40.2990    3.3780    0.0000 O   0  0
   51.7310    7.5030    0.0000 C   0  0
   52.4450    7.0910    0.0000 C   0  0
   52.4450    6.2660    0.0000 C   0  0
   53.1600    5.8530    0.0000 C   0  0
   53.1600    5.0280    0.0000 C   0  0
   53.8740    4.6160    0.0000 C   0  0
   53.8740    3.7910    0.0000 C   0  0
   54.5890    3.3780    0.0000 C   0  0
   54.5890    2.5530    0.0000 C   0  0
   53.8740    2.1410    0.0000 C   0  0
   53.1600    2.5530    0.0000 C   0  0
   52.4450    2.1410    0.0000 C   0  0
   51.7310    2.5530    0.0000 C   0  0
   51.0160    2.1410    0.0000 C   0  0
   50.3020    2.5530    0.0000 C   0  0
   49.5880    2.1410    0.0000 C   0  0
   48.8730    2.5530    0.0000 C   0  0
   48.1580    2.1410    0.0000 C   0  0
   47.4440    2.5530    0.0000 C   0  0
   46.7300    2.1410    0.0000 C   0  0
   46.0150    2.5530    0.0000 C   0  0
   45.3010    2.1410    0.0000 C   0  0
   44.5860    2.5530    0.0000 C   0  0
   43.8720    2.1410    0.0000 C   0  0
   43.8720    1.3160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07384

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14069

> <Molecular_Formula>
C47H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.678825

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   16.5610    1.4840    0.0000 O   0  0
   15.8460    1.8970    0.0000 C   0  0
   15.1320    1.4840    0.0000 C   0  0  2  0  0  0
   15.1320    0.6590    0.0000 C   0  0
   14.4170    0.2470    0.0000 O   0  0
   14.4170    1.8970    0.0000 O   0  0
   18.7040    2.7220    0.0000 C   0  0
   19.4190    3.1340    0.0000 C   0  0
   20.1330    2.7220    0.0000 C   0  0
   20.8480    3.1340    0.0000 C   0  0
   21.5620    2.7220    0.0000 C   0  0
   22.2770    3.1340    0.0000 C   0  0
   22.9910    2.7220    0.0000 C   0  0
   23.7060    3.1340    0.0000 C   0  0
   24.4200    2.7220    0.0000 C   0  0
   24.4200    1.8970    0.0000 C   0  0
   23.7060    1.4840    0.0000 C   0  0
   22.9910    1.8970    0.0000 C   0  0
   22.2770    1.4840    0.0000 C   0  0
   21.5620    1.8970    0.0000 C   0  0
   20.8480    1.4840    0.0000 C   0  0
   20.1330    1.8970    0.0000 C   0  0
   19.4190    1.4840    0.0000 C   0  0
   18.7040    1.8970    0.0000 C   0  0
   17.9900    1.4840    0.0000 C   0  0
   17.2750    1.8970    0.0000 C   0  0
   17.2750    2.7220    0.0000 O   0  0
    4.4150    1.8970    0.0000 C   0  0
    5.1290    1.4840    0.0000 C   0  0
    5.8440    1.8970    0.0000 C   0  0
    6.5580    1.4840    0.0000 C   0  0
    7.2730    1.8970    0.0000 C   0  0
    7.9870    1.4840    0.0000 C   0  0
    8.7020    1.8970    0.0000 C   0  0
    9.4160    1.4840    0.0000 C   0  0
   10.1310    1.8970    0.0000 C   0  0
   10.8450    1.4840    0.0000 C   0  0
   11.5600    1.8970    0.0000 C   0  0
   12.2740    1.4840    0.0000 C   0  0
   12.9880    1.8970    0.0000 C   0  0
   13.7030    1.4840    0.0000 C   0  0
   13.7030    0.6590    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/14:0/0:0)

> <Source_Id>
HMDB07385

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14070

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   15.6990   -7.4810    0.0000 O   0  0
   14.9840   -7.8940    0.0000 C   0  0
   14.2700   -7.4810    0.0000 C   0  0  2  0  0  0
   14.2700   -6.6560    0.0000 C   0  0
   13.5550   -6.2440    0.0000 O   0  0
   13.5550   -7.8940    0.0000 O   0  0
   21.4140   -2.5310    0.0000 C   0  0
   22.1290   -2.9440    0.0000 C   0  0
   22.1290   -3.7690    0.0000 C   0  0
   22.8430   -4.1810    0.0000 C   0  0
   22.8430   -5.0060    0.0000 C   0  0
   23.5580   -5.4190    0.0000 C   0  0
   23.5580   -6.2440    0.0000 C   0  0
   24.2720   -6.6560    0.0000 C   0  0
   24.2720   -7.4810    0.0000 C   0  0
   23.5580   -7.8940    0.0000 C   0  0
   22.8430   -7.4810    0.0000 C   0  0
   22.1290   -7.8940    0.0000 C   0  0
   21.4140   -7.4810    0.0000 C   0  0
   20.7000   -7.8940    0.0000 C   0  0
   19.9860   -7.4810    0.0000 C   0  0
   19.2710   -7.8940    0.0000 C   0  0
   18.5570   -7.4810    0.0000 C   0  0
   17.8420   -7.8940    0.0000 C   0  0
   17.1280   -7.4810    0.0000 C   0  0
   16.4130   -7.8940    0.0000 C   0  0
   16.4130   -8.7190    0.0000 O   0  0
    7.8400  -10.3690    0.0000 C   0  0
    7.1250   -9.9560    0.0000 C   0  0
    7.1250   -9.1310    0.0000 C   0  0
    6.4110   -8.7190    0.0000 C   0  0
    6.4110   -7.8940    0.0000 C   0  0
    7.1250   -7.4810    0.0000 C   0  0
    7.8400   -7.8940    0.0000 C   0  0
    8.5540   -7.4810    0.0000 C   0  0
    9.2680   -7.8940    0.0000 C   0  0
    9.9830   -7.4810    0.0000 C   0  0
   10.6970   -7.8940    0.0000 C   0  0
   11.4120   -7.4810    0.0000 C   0  0
   12.1260   -7.8940    0.0000 C   0  0
   12.8410   -7.4810    0.0000 C   0  0
   12.8410   -6.6560    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07386

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14071

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   16.6940   -9.5150    0.0000 O   0  0
   15.9790   -9.9280    0.0000 C   0  0
   15.2650   -9.5150    0.0000 C   0  0  2  0  0  0
   15.2650   -8.6900    0.0000 C   0  0
   14.5500   -8.2780    0.0000 O   0  0
   14.5500   -9.9280    0.0000 O   0  0
   22.4090   -4.5650    0.0000 C   0  0
   23.1240   -4.9780    0.0000 C   0  0
   23.1240   -5.8030    0.0000 C   0  0
   23.8380   -6.2150    0.0000 C   0  0
   23.8380   -7.0400    0.0000 C   0  0
   24.5530   -7.4530    0.0000 C   0  0
   24.5530   -8.2780    0.0000 C   0  0
   25.2670   -8.6900    0.0000 C   0  0
   25.2670   -9.5150    0.0000 C   0  0
   24.5530   -9.9280    0.0000 C   0  0
   23.8380   -9.5150    0.0000 C   0  0
   23.1240   -9.9280    0.0000 C   0  0
   22.4090   -9.5150    0.0000 C   0  0
   21.6950   -9.9280    0.0000 C   0  0
   20.9800   -9.5150    0.0000 C   0  0
   20.2660   -9.9280    0.0000 C   0  0
   19.5510   -9.5150    0.0000 C   0  0
   18.8370   -9.9280    0.0000 C   0  0
   18.1220   -9.5150    0.0000 C   0  0
   17.4080   -9.9280    0.0000 C   0  0
   17.4080  -10.7530    0.0000 O   0  0
    3.8330   -9.5150    0.0000 C   0  0
    4.5480   -9.9280    0.0000 C   0  0
    5.2620   -9.5150    0.0000 C   0  0
    5.9760   -9.9280    0.0000 C   0  0
    6.6910   -9.5150    0.0000 C   0  0
    7.4050   -9.9280    0.0000 C   0  0
    8.1200   -9.5150    0.0000 C   0  0
    8.8340   -9.9280    0.0000 C   0  0
    9.5490   -9.5150    0.0000 C   0  0
   10.2630   -9.9280    0.0000 C   0  0
   10.9780   -9.5150    0.0000 C   0  0
   11.6920   -9.9280    0.0000 C   0  0
   12.4070   -9.5150    0.0000 C   0  0
   13.1210   -9.9280    0.0000 C   0  0
   13.8360   -9.5150    0.0000 C   0  0
   13.8360   -8.6900    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/15:0/0:0)

> <Source_Id>
HMDB07387

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14072

> <Molecular_Formula>
C38H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.0010    1.8930    0.0000 O   0  0
   16.2870    2.3050    0.0000 C   0  0
   15.5720    1.8930    0.0000 C   0  0  2  0  0  0
   15.5720    1.0680    0.0000 C   0  0
   14.8580    0.6550    0.0000 O   0  0
   14.8580    2.3050    0.0000 O   0  0
   19.1450    3.1300    0.0000 C   0  0
   19.8590    3.5430    0.0000 C   0  0
   20.5740    3.1300    0.0000 C   0  0
   21.2880    3.5430    0.0000 C   0  0
   22.0020    3.1300    0.0000 C   0  0
   22.7170    3.5430    0.0000 C   0  0
   23.4320    3.1300    0.0000 C   0  0
   24.1460    3.5430    0.0000 C   0  0
   24.8600    3.1300    0.0000 C   0  0
   24.8600    2.3050    0.0000 C   0  0
   24.1460    1.8930    0.0000 C   0  0
   23.4320    2.3050    0.0000 C   0  0
   22.7170    1.8930    0.0000 C   0  0
   22.0020    2.3050    0.0000 C   0  0
   21.2880    1.8930    0.0000 C   0  0
   20.5740    2.3050    0.0000 C   0  0
   19.8590    1.8930    0.0000 C   0  0
   19.1450    2.3050    0.0000 C   0  0
   18.4300    1.8930    0.0000 C   0  0
   17.7160    2.3050    0.0000 C   0  0
   17.7160    3.1300    0.0000 O   0  0
    3.4260    2.3050    0.0000 C   0  0
    4.1410    1.8930    0.0000 C   0  0
    4.8550    2.3050    0.0000 C   0  0
    5.5700    1.8930    0.0000 C   0  0
    6.2840    2.3050    0.0000 C   0  0
    6.9990    1.8930    0.0000 C   0  0
    7.7130    2.3050    0.0000 C   0  0
    8.4280    1.8930    0.0000 C   0  0
    9.1420    2.3050    0.0000 C   0  0
    9.8560    1.8930    0.0000 C   0  0
   10.5710    2.3050    0.0000 C   0  0
   11.2860    1.8930    0.0000 C   0  0
   12.0000    2.3050    0.0000 C   0  0
   12.7140    1.8930    0.0000 C   0  0
   13.4290    2.3050    0.0000 C   0  0
   14.1430    1.8930    0.0000 C   0  0
   14.1430    1.0680    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/16:0/0:0)

> <Source_Id>
HMDB07388

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14073

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   15.6580   -7.1820    0.0000 O   0  0
   14.9440   -7.5950    0.0000 C   0  0
   14.2290   -7.1820    0.0000 C   0  0  2  0  0  0
   14.2290   -6.3570    0.0000 C   0  0
   13.5140   -5.9450    0.0000 O   0  0
   13.5140   -7.5950    0.0000 O   0  0
   21.3740   -2.2320    0.0000 C   0  0
   22.0880   -2.6450    0.0000 C   0  0
   22.0880   -3.4700    0.0000 C   0  0
   22.8030   -3.8820    0.0000 C   0  0
   22.8030   -4.7070    0.0000 C   0  0
   23.5170   -5.1200    0.0000 C   0  0
   23.5170   -5.9450    0.0000 C   0  0
   24.2320   -6.3570    0.0000 C   0  0
   24.2320   -7.1820    0.0000 C   0  0
   23.5170   -7.5950    0.0000 C   0  0
   22.8030   -7.1820    0.0000 C   0  0
   22.0880   -7.5950    0.0000 C   0  0
   21.3740   -7.1820    0.0000 C   0  0
   20.6590   -7.5950    0.0000 C   0  0
   19.9450   -7.1820    0.0000 C   0  0
   19.2300   -7.5950    0.0000 C   0  0
   18.5160   -7.1820    0.0000 C   0  0
   17.8010   -7.5950    0.0000 C   0  0
   17.0870   -7.1820    0.0000 C   0  0
   16.3720   -7.5950    0.0000 C   0  0
   16.3720   -8.4200    0.0000 O   0  0
    8.5130  -11.3070    0.0000 C   0  0
    7.7990  -10.8950    0.0000 C   0  0
    7.7990  -10.0700    0.0000 C   0  0
    7.0840   -9.6570    0.0000 C   0  0
    7.0840   -8.8320    0.0000 C   0  0
    6.3700   -8.4200    0.0000 C   0  0
    6.3700   -7.5950    0.0000 C   0  0
    7.0840   -7.1820    0.0000 C   0  0
    7.7990   -7.5950    0.0000 C   0  0
    8.5130   -7.1820    0.0000 C   0  0
    9.2280   -7.5950    0.0000 C   0  0
    9.9420   -7.1820    0.0000 C   0  0
   10.6570   -7.5950    0.0000 C   0  0
   11.3710   -7.1820    0.0000 C   0  0
   12.0860   -7.5950    0.0000 C   0  0
   12.8000   -7.1820    0.0000 C   0  0
   12.8000   -6.3570    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07389

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14074

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.4120    2.2970    0.0000 O   0  0
   16.6980    2.7100    0.0000 C   0  0
   15.9830    2.2970    0.0000 C   0  0  2  0  0  0
   15.9830    1.4720    0.0000 C   0  0
   15.2690    1.0600    0.0000 O   0  0
   15.2690    2.7100    0.0000 O   0  0
   19.5560    3.5350    0.0000 C   0  0
   20.2700    3.9470    0.0000 C   0  0
   20.9850    3.5350    0.0000 C   0  0
   21.6990    3.9470    0.0000 C   0  0
   22.4140    3.5350    0.0000 C   0  0
   23.1280    3.9470    0.0000 C   0  0
   23.8420    3.5350    0.0000 C   0  0
   24.5570    3.9470    0.0000 C   0  0
   25.2710    3.5350    0.0000 C   0  0
   25.2710    2.7100    0.0000 C   0  0
   24.5570    2.2970    0.0000 C   0  0
   23.8420    2.7100    0.0000 C   0  0
   23.1280    2.2970    0.0000 C   0  0
   22.4140    2.7100    0.0000 C   0  0
   21.6990    2.2970    0.0000 C   0  0
   20.9850    2.7100    0.0000 C   0  0
   20.2700    2.2970    0.0000 C   0  0
   19.5560    2.7100    0.0000 C   0  0
   18.8410    2.2970    0.0000 C   0  0
   18.1270    2.7100    0.0000 C   0  0
   18.1270    3.5350    0.0000 O   0  0
    2.4080    2.7100    0.0000 C   0  0
    3.1230    2.2970    0.0000 C   0  0
    3.8370    2.7100    0.0000 C   0  0
    4.5520    2.2970    0.0000 C   0  0
    5.2660    2.7100    0.0000 C   0  0
    5.9810    2.2970    0.0000 C   0  0
    6.6950    2.7100    0.0000 C   0  0
    7.4100    2.2970    0.0000 C   0  0
    8.1240    2.7100    0.0000 C   0  0
    8.8390    2.2970    0.0000 C   0  0
    9.5530    2.7100    0.0000 C   0  0
   10.2680    2.2970    0.0000 C   0  0
   10.9820    2.7100    0.0000 C   0  0
   11.6960    2.2970    0.0000 C   0  0
   12.4110    2.7100    0.0000 C   0  0
   13.1250    2.2970    0.0000 C   0  0
   13.8400    2.7100    0.0000 C   0  0
   14.5540    2.2970    0.0000 C   0  0
   14.5540    1.4720    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:0/0:0)

> <Source_Id>
HMDB07390

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14075

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.0930   -7.6080    0.0000 O   0  0
   15.3790   -8.0200    0.0000 C   0  0
   14.6650   -7.6080    0.0000 C   0  0  2  0  0  0
   14.6650   -6.7830    0.0000 C   0  0
   13.9500   -6.3700    0.0000 O   0  0
   13.9500   -8.0200    0.0000 O   0  0
   21.8090   -2.6580    0.0000 C   0  0
   22.5240   -3.0700    0.0000 C   0  0
   22.5240   -3.8950    0.0000 C   0  0
   23.2380   -4.3080    0.0000 C   0  0
   23.2380   -5.1330    0.0000 C   0  0
   23.9530   -5.5450    0.0000 C   0  0
   23.9530   -6.3700    0.0000 C   0  0
   24.6670   -6.7830    0.0000 C   0  0
   24.6670   -7.6080    0.0000 C   0  0
   23.9530   -8.0200    0.0000 C   0  0
   23.2380   -7.6080    0.0000 C   0  0
   22.5240   -8.0200    0.0000 C   0  0
   21.8090   -7.6080    0.0000 C   0  0
   21.0950   -8.0200    0.0000 C   0  0
   20.3800   -7.6080    0.0000 C   0  0
   19.6660   -8.0200    0.0000 C   0  0
   18.9510   -7.6080    0.0000 C   0  0
   18.2370   -8.0200    0.0000 C   0  0
   17.5220   -7.6080    0.0000 C   0  0
   16.8080   -8.0200    0.0000 C   0  0
   16.8080   -8.8450    0.0000 O   0  0
    7.5200  -11.7330    0.0000 C   0  0
    6.8050  -11.3200    0.0000 C   0  0
    6.8050  -10.4950    0.0000 C   0  0
    6.0910  -10.0830    0.0000 C   0  0
    6.0910   -9.2580    0.0000 C   0  0
    5.3760   -8.8450    0.0000 C   0  0
    5.3760   -8.0200    0.0000 C   0  0
    6.0910   -7.6080    0.0000 C   0  0
    6.8050   -8.0200    0.0000 C   0  0
    7.5200   -7.6080    0.0000 C   0  0
    8.2340   -8.0200    0.0000 C   0  0
    8.9490   -7.6080    0.0000 C   0  0
    9.6630   -8.0200    0.0000 C   0  0
   10.3780   -7.6080    0.0000 C   0  0
   11.0920   -8.0200    0.0000 C   0  0
   11.8070   -7.6080    0.0000 C   0  0
   12.5210   -8.0200    0.0000 C   0  0
   13.2360   -7.6080    0.0000 C   0  0
   13.2360   -6.7830    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07391

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14076

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.5070   -6.8780    0.0000 O   0  0
   14.7930   -7.2910    0.0000 C   0  0
   14.0780   -6.8780    0.0000 C   0  0  2  0  0  0
   14.0780   -6.0530    0.0000 C   0  0
   13.3640   -5.6410    0.0000 O   0  0
   13.3640   -7.2910    0.0000 O   0  0
   21.2230   -1.9280    0.0000 C   0  0
   21.9370   -2.3410    0.0000 C   0  0
   21.9370   -3.1660    0.0000 C   0  0
   22.6520   -3.5780    0.0000 C   0  0
   22.6520   -4.4030    0.0000 C   0  0
   23.3660   -4.8160    0.0000 C   0  0
   23.3660   -5.6410    0.0000 C   0  0
   24.0810   -6.0530    0.0000 C   0  0
   24.0810   -6.8780    0.0000 C   0  0
   23.3660   -7.2910    0.0000 C   0  0
   22.6520   -6.8780    0.0000 C   0  0
   21.9370   -7.2910    0.0000 C   0  0
   21.2230   -6.8780    0.0000 C   0  0
   20.5080   -7.2910    0.0000 C   0  0
   19.7940   -6.8780    0.0000 C   0  0
   19.0800   -7.2910    0.0000 C   0  0
   18.3650   -6.8780    0.0000 C   0  0
   17.6510   -7.2910    0.0000 C   0  0
   16.9360   -6.8780    0.0000 C   0  0
   16.2220   -7.2910    0.0000 C   0  0
   16.2220   -8.1160    0.0000 O   0  0
    9.0770  -12.2410    0.0000 C   0  0
    8.3620  -11.8280    0.0000 C   0  0
    8.3620  -11.0030    0.0000 C   0  0
    7.6480  -10.5910    0.0000 C   0  0
    7.6480   -9.7660    0.0000 C   0  0
    6.9340   -9.3530    0.0000 C   0  0
    6.9340   -8.5280    0.0000 C   0  0
    6.2190   -8.1160    0.0000 C   0  0
    6.2190   -7.2910    0.0000 C   0  0
    6.9340   -6.8780    0.0000 C   0  0
    7.6480   -7.2910    0.0000 C   0  0
    8.3620   -6.8780    0.0000 C   0  0
    9.0770   -7.2910    0.0000 C   0  0
    9.7910   -6.8780    0.0000 C   0  0
   10.5060   -7.2910    0.0000 C   0  0
   11.2200   -6.8780    0.0000 C   0  0
   11.9350   -7.2910    0.0000 C   0  0
   12.6490   -6.8780    0.0000 C   0  0
   12.6490   -6.0530    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07392

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14077

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.6920   -6.9540    0.0000 O   0  0
   14.9770   -7.3670    0.0000 C   0  0
   14.2620   -6.9540    0.0000 C   0  0  2  0  0  0
   14.2620   -6.1290    0.0000 C   0  0
   13.5480   -5.7170    0.0000 O   0  0
   13.5480   -7.3670    0.0000 O   0  0
   21.4070   -2.0040    0.0000 C   0  0
   22.1220   -2.4170    0.0000 C   0  0
   22.1220   -3.2420    0.0000 C   0  0
   22.8360   -3.6540    0.0000 C   0  0
   22.8360   -4.4790    0.0000 C   0  0
   23.5510   -4.8920    0.0000 C   0  0
   23.5510   -5.7170    0.0000 C   0  0
   24.2650   -6.1290    0.0000 C   0  0
   24.2650   -6.9540    0.0000 C   0  0
   23.5510   -7.3670    0.0000 C   0  0
   22.8360   -6.9540    0.0000 C   0  0
   22.1220   -7.3670    0.0000 C   0  0
   21.4070   -6.9540    0.0000 C   0  0
   20.6930   -7.3670    0.0000 C   0  0
   19.9780   -6.9540    0.0000 C   0  0
   19.2640   -7.3670    0.0000 C   0  0
   18.5490   -6.9540    0.0000 C   0  0
   17.8350   -7.3670    0.0000 C   0  0
   17.1200   -6.9540    0.0000 C   0  0
   16.4060   -7.3670    0.0000 C   0  0
   16.4060   -8.1920    0.0000 O   0  0
    9.2610   -9.8420    0.0000 C   0  0
    8.5470   -9.4290    0.0000 C   0  0
    7.8320   -9.8420    0.0000 C   0  0
    7.1180   -9.4290    0.0000 C   0  0
    6.4030   -9.8420    0.0000 C   0  0
    5.6890   -9.4290    0.0000 C   0  0
    5.6890   -8.6040    0.0000 C   0  0
    6.4030   -8.1920    0.0000 C   0  0
    6.4030   -7.3670    0.0000 C   0  0
    7.1180   -6.9540    0.0000 C   0  0
    7.8320   -7.3670    0.0000 C   0  0
    8.5470   -6.9540    0.0000 C   0  0
    9.2610   -7.3670    0.0000 C   0  0
    9.9760   -6.9540    0.0000 C   0  0
   10.6900   -7.3670    0.0000 C   0  0
   11.4050   -6.9540    0.0000 C   0  0
   12.1190   -7.3670    0.0000 C   0  0
   12.8340   -6.9540    0.0000 C   0  0
   12.8340   -6.1290    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07393

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14078

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.5000   -0.9020    0.0000 O   0  0
   14.7860   -0.4890    0.0000 C   0  0
   14.0710   -0.9020    0.0000 C   0  0  2  0  0  0
   14.0710   -1.7270    0.0000 C   0  0
   13.3570   -2.1390    0.0000 O   0  0
   13.3570   -0.4890    0.0000 O   0  0
   17.6430    0.3360    0.0000 C   0  0
   18.3580    0.7480    0.0000 C   0  0
   19.0720    0.3360    0.0000 C   0  0
   19.7870    0.7480    0.0000 C   0  0
   20.5010    0.3360    0.0000 C   0  0
   21.2160    0.7480    0.0000 C   0  0
   21.9300    0.3360    0.0000 C   0  0
   22.6450    0.7480    0.0000 C   0  0
   23.3590    0.3360    0.0000 C   0  0
   23.3590   -0.4890    0.0000 C   0  0
   22.6450   -0.9020    0.0000 C   0  0
   21.9300   -0.4890    0.0000 C   0  0
   21.2160   -0.9020    0.0000 C   0  0
   20.5010   -0.4890    0.0000 C   0  0
   19.7870   -0.9020    0.0000 C   0  0
   19.0720   -0.4890    0.0000 C   0  0
   18.3580   -0.9020    0.0000 C   0  0
   17.6430   -0.4890    0.0000 C   0  0
   16.9290   -0.9020    0.0000 C   0  0
   16.2150   -0.4890    0.0000 C   0  0
   16.2150    0.3360    0.0000 O   0  0
   11.2130   -1.7270    0.0000 C   0  0
   10.4990   -2.1390    0.0000 C   0  0
   10.4990   -2.9640    0.0000 C   0  0
    9.7840   -3.3770    0.0000 C   0  0
    9.7840   -4.2020    0.0000 C   0  0
    9.0700   -4.6140    0.0000 C   0  0
    8.3550   -4.2020    0.0000 C   0  0
    8.3550   -3.3770    0.0000 C   0  0
    7.6410   -2.9640    0.0000 C   0  0
    7.6410   -2.1390    0.0000 C   0  0
    8.3550   -1.7270    0.0000 C   0  0
    8.3550   -0.9020    0.0000 C   0  0
    9.0700   -0.4890    0.0000 C   0  0
    9.7840   -0.9020    0.0000 C   0  0
   10.4990   -0.4890    0.0000 C   0  0
   11.2130   -0.9020    0.0000 C   0  0
   11.9280   -0.4890    0.0000 C   0  0
   12.6420   -0.9020    0.0000 C   0  0
   12.6420   -1.7270    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14079

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.6920   -6.8410    0.0000 O   0  0
   14.9770   -7.2540    0.0000 C   0  0
   14.2620   -6.8410    0.0000 C   0  0  2  0  0  0
   14.2620   -6.0160    0.0000 C   0  0
   13.5480   -5.6040    0.0000 O   0  0
   13.5480   -7.2540    0.0000 O   0  0
   21.4070   -1.8910    0.0000 C   0  0
   22.1220   -2.3040    0.0000 C   0  0
   22.1220   -3.1290    0.0000 C   0  0
   22.8360   -3.5410    0.0000 C   0  0
   22.8360   -4.3660    0.0000 C   0  0
   23.5510   -4.7790    0.0000 C   0  0
   23.5510   -5.6040    0.0000 C   0  0
   24.2650   -6.0160    0.0000 C   0  0
   24.2650   -6.8410    0.0000 C   0  0
   23.5510   -7.2540    0.0000 C   0  0
   22.8360   -6.8410    0.0000 C   0  0
   22.1220   -7.2540    0.0000 C   0  0
   21.4070   -6.8410    0.0000 C   0  0
   20.6930   -7.2540    0.0000 C   0  0
   19.9780   -6.8410    0.0000 C   0  0
   19.2640   -7.2540    0.0000 C   0  0
   18.5490   -6.8410    0.0000 C   0  0
   17.8350   -7.2540    0.0000 C   0  0
   17.1200   -6.8410    0.0000 C   0  0
   16.4060   -7.2540    0.0000 C   0  0
   16.4060   -8.0790    0.0000 O   0  0
    8.5470  -10.9660    0.0000 C   0  0
    7.8320  -10.5540    0.0000 C   0  0
    7.1180  -10.9660    0.0000 C   0  0
    6.4030  -10.5540    0.0000 C   0  0
    6.4030   -9.7290    0.0000 C   0  0
    5.6890   -9.3160    0.0000 C   0  0
    5.6890   -8.4910    0.0000 C   0  0
    6.4030   -8.0790    0.0000 C   0  0
    6.4030   -7.2540    0.0000 C   0  0
    7.1180   -6.8410    0.0000 C   0  0
    7.8320   -7.2540    0.0000 C   0  0
    8.5470   -6.8410    0.0000 C   0  0
    9.2610   -7.2540    0.0000 C   0  0
    9.9760   -6.8410    0.0000 C   0  0
   10.6900   -7.2540    0.0000 C   0  0
   11.4050   -6.8410    0.0000 C   0  0
   12.1190   -7.2540    0.0000 C   0  0
   12.8340   -6.8410    0.0000 C   0  0
   12.8340   -6.0160    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07395

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14080

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.5000   -0.7710    0.0000 O   0  0
   14.7860   -0.3590    0.0000 C   0  0
   14.0710   -0.7710    0.0000 C   0  0  2  0  0  0
   14.0710   -1.5960    0.0000 C   0  0
   13.3570   -2.0090    0.0000 O   0  0
   13.3570   -0.3590    0.0000 O   0  0
   17.6430    0.4660    0.0000 C   0  0
   18.3580    0.8790    0.0000 C   0  0
   19.0720    0.4660    0.0000 C   0  0
   19.7870    0.8790    0.0000 C   0  0
   20.5010    0.4660    0.0000 C   0  0
   21.2160    0.8790    0.0000 C   0  0
   21.9300    0.4660    0.0000 C   0  0
   22.6450    0.8790    0.0000 C   0  0
   23.3590    0.4660    0.0000 C   0  0
   23.3590   -0.3590    0.0000 C   0  0
   22.6450   -0.7710    0.0000 C   0  0
   21.9300   -0.3590    0.0000 C   0  0
   21.2160   -0.7710    0.0000 C   0  0
   20.5010   -0.3590    0.0000 C   0  0
   19.7870   -0.7710    0.0000 C   0  0
   19.0720   -0.3590    0.0000 C   0  0
   18.3580   -0.7710    0.0000 C   0  0
   17.6430   -0.3590    0.0000 C   0  0
   16.9290   -0.7710    0.0000 C   0  0
   16.2150   -0.3590    0.0000 C   0  0
   16.2150    0.4660    0.0000 O   0  0
   11.9280   -2.8340    0.0000 C   0  0
   11.2130   -3.2460    0.0000 C   0  0
   11.2130   -4.0710    0.0000 C   0  0
   10.4990   -4.4840    0.0000 C   0  0
    9.7840   -4.0710    0.0000 C   0  0
    9.0700   -4.4840    0.0000 C   0  0
    8.3550   -4.0710    0.0000 C   0  0
    8.3550   -3.2460    0.0000 C   0  0
    7.6410   -2.8340    0.0000 C   0  0
    7.6410   -2.0090    0.0000 C   0  0
    8.3550   -1.5960    0.0000 C   0  0
    8.3550   -0.7710    0.0000 C   0  0
    9.0700   -0.3590    0.0000 C   0  0
    9.7840   -0.7710    0.0000 C   0  0
   10.4990   -0.3590    0.0000 C   0  0
   11.2130   -0.7710    0.0000 C   0  0
   11.9280   -0.3590    0.0000 C   0  0
   12.6420   -0.7710    0.0000 C   0  0
   12.6420   -1.5960    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07396

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14081

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.7980    2.6980    0.0000 O   0  0
   17.0830    3.1100    0.0000 C   0  0
   16.3690    2.6980    0.0000 C   0  0  2  0  0  0
   16.3690    1.8720    0.0000 C   0  0
   15.6540    1.4600    0.0000 O   0  0
   15.6540    3.1100    0.0000 O   0  0
   19.9410    3.9350    0.0000 C   0  0
   20.6550    4.3480    0.0000 C   0  0
   21.3700    3.9350    0.0000 C   0  0
   22.0840    4.3480    0.0000 C   0  0
   22.7990    3.9350    0.0000 C   0  0
   23.5130    4.3480    0.0000 C   0  0
   24.2280    3.9350    0.0000 C   0  0
   24.9420    4.3480    0.0000 C   0  0
   25.6570    3.9350    0.0000 C   0  0
   25.6570    3.1100    0.0000 C   0  0
   24.9420    2.6980    0.0000 C   0  0
   24.2280    3.1100    0.0000 C   0  0
   23.5130    2.6980    0.0000 C   0  0
   22.7990    3.1100    0.0000 C   0  0
   22.0840    2.6980    0.0000 C   0  0
   21.3700    3.1100    0.0000 C   0  0
   20.6550    2.6980    0.0000 C   0  0
   19.9410    3.1100    0.0000 C   0  0
   19.2260    2.6980    0.0000 C   0  0
   18.5120    3.1100    0.0000 C   0  0
   18.5120    3.9350    0.0000 O   0  0
    1.3650    3.1100    0.0000 C   0  0
    2.0790    2.6980    0.0000 C   0  0
    2.7940    3.1100    0.0000 C   0  0
    3.5080    2.6980    0.0000 C   0  0
    4.2230    3.1100    0.0000 C   0  0
    4.9370    2.6980    0.0000 C   0  0
    5.6520    3.1100    0.0000 C   0  0
    6.3660    2.6980    0.0000 C   0  0
    7.0800    3.1100    0.0000 C   0  0
    7.7950    2.6980    0.0000 C   0  0
    8.5090    3.1100    0.0000 C   0  0
    9.2240    2.6980    0.0000 C   0  0
    9.9380    3.1100    0.0000 C   0  0
   10.6530    2.6980    0.0000 C   0  0
   11.3670    3.1100    0.0000 C   0  0
   12.0820    2.6980    0.0000 C   0  0
   12.7960    3.1100    0.0000 C   0  0
   13.5110    2.6980    0.0000 C   0  0
   14.2250    3.1100    0.0000 C   0  0
   14.9400    2.6980    0.0000 C   0  0
   14.9400    1.8720    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:0/0:0)

> <Source_Id>
HMDB07397

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14082

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.9310   -7.2990    0.0000 O   0  0
   15.2170   -7.7110    0.0000 C   0  0
   14.5020   -7.2990    0.0000 C   0  0  2  0  0  0
   14.5020   -6.4740    0.0000 C   0  0
   13.7880   -6.0610    0.0000 O   0  0
   13.7880   -7.7110    0.0000 O   0  0
   21.6470   -2.3490    0.0000 C   0  0
   22.3610   -2.7610    0.0000 C   0  0
   22.3610   -3.5860    0.0000 C   0  0
   23.0760   -3.9990    0.0000 C   0  0
   23.0760   -4.8240    0.0000 C   0  0
   23.7900   -5.2360    0.0000 C   0  0
   23.7900   -6.0610    0.0000 C   0  0
   24.5050   -6.4740    0.0000 C   0  0
   24.5050   -7.2990    0.0000 C   0  0
   23.7900   -7.7110    0.0000 C   0  0
   23.0760   -7.2990    0.0000 C   0  0
   22.3610   -7.7110    0.0000 C   0  0
   21.6470   -7.2990    0.0000 C   0  0
   20.9320   -7.7110    0.0000 C   0  0
   20.2180   -7.2990    0.0000 C   0  0
   19.5040   -7.7110    0.0000 C   0  0
   18.7890   -7.2990    0.0000 C   0  0
   18.0750   -7.7110    0.0000 C   0  0
   17.3600   -7.2990    0.0000 C   0  0
   16.6460   -7.7110    0.0000 C   0  0
   16.6460   -8.5360    0.0000 O   0  0
    8.0720  -12.6610    0.0000 C   0  0
    7.3580  -12.2490    0.0000 C   0  0
    7.3580  -11.4240    0.0000 C   0  0
    6.6430  -11.0110    0.0000 C   0  0
    6.6430  -10.1860    0.0000 C   0  0
    5.9280   -9.7740    0.0000 C   0  0
    5.9280   -8.9490    0.0000 C   0  0
    5.2140   -8.5360    0.0000 C   0  0
    5.2140   -7.7110    0.0000 C   0  0
    5.9280   -7.2990    0.0000 C   0  0
    6.6430   -7.7110    0.0000 C   0  0
    7.3580   -7.2990    0.0000 C   0  0
    8.0720   -7.7110    0.0000 C   0  0
    8.7860   -7.2990    0.0000 C   0  0
    9.5010   -7.7110    0.0000 C   0  0
   10.2150   -7.2990    0.0000 C   0  0
   10.9300   -7.7110    0.0000 C   0  0
   11.6440   -7.2990    0.0000 C   0  0
   12.3590   -7.7110    0.0000 C   0  0
   13.0730   -7.2990    0.0000 C   0  0
   13.0730   -6.4740    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:1(11Z)/0:0)
LMGL02010139

> <Source_Id>
HMDB07398
LMGL02010139

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14083

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.1080   -7.3720    0.0000 O   0  0
   15.3940   -7.7840    0.0000 C   0  0
   14.6790   -7.3720    0.0000 C   0  0  2  0  0  0
   14.6790   -6.5470    0.0000 C   0  0
   13.9640   -6.1340    0.0000 O   0  0
   13.9640   -7.7840    0.0000 O   0  0
   21.8240   -2.4220    0.0000 C   0  0
   22.5380   -2.8340    0.0000 C   0  0
   22.5380   -3.6590    0.0000 C   0  0
   23.2530   -4.0720    0.0000 C   0  0
   23.2530   -4.8970    0.0000 C   0  0
   23.9670   -5.3090    0.0000 C   0  0
   23.9670   -6.1340    0.0000 C   0  0
   24.6820   -6.5470    0.0000 C   0  0
   24.6820   -7.3720    0.0000 C   0  0
   23.9670   -7.7840    0.0000 C   0  0
   23.2530   -7.3720    0.0000 C   0  0
   22.5380   -7.7840    0.0000 C   0  0
   21.8240   -7.3720    0.0000 C   0  0
   21.1090   -7.7840    0.0000 C   0  0
   20.3950   -7.3720    0.0000 C   0  0
   19.6800   -7.7840    0.0000 C   0  0
   18.9660   -7.3720    0.0000 C   0  0
   18.2510   -7.7840    0.0000 C   0  0
   17.5370   -7.3720    0.0000 C   0  0
   16.8220   -7.7840    0.0000 C   0  0
   16.8220   -8.6090    0.0000 O   0  0
    8.2490  -10.2590    0.0000 C   0  0
    7.5340   -9.8470    0.0000 C   0  0
    6.8200  -10.2590    0.0000 C   0  0
    6.1050   -9.8470    0.0000 C   0  0
    5.3910  -10.2590    0.0000 C   0  0
    4.6760   -9.8470    0.0000 C   0  0
    4.6760   -9.0220    0.0000 C   0  0
    5.3910   -8.6090    0.0000 C   0  0
    5.3910   -7.7840    0.0000 C   0  0
    6.1050   -7.3720    0.0000 C   0  0
    6.8200   -7.7840    0.0000 C   0  0
    7.5340   -7.3720    0.0000 C   0  0
    8.2490   -7.7840    0.0000 C   0  0
    8.9630   -7.3720    0.0000 C   0  0
    9.6780   -7.7840    0.0000 C   0  0
   10.3920   -7.3720    0.0000 C   0  0
   11.1070   -7.7840    0.0000 C   0  0
   11.8210   -7.3720    0.0000 C   0  0
   12.5360   -7.7840    0.0000 C   0  0
   13.2500   -7.3720    0.0000 C   0  0
   13.2500   -6.5470    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:2(11Z,14Z)/0:0)
LMGL02010151

> <Source_Id>
HMDB07399
LMGL02010151

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14084

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   13.9420   -5.1640    0.0000 O   0  0
   13.2280   -5.5760    0.0000 C   0  0
   12.5140   -5.1640    0.0000 C   0  0  2  0  0  0
   12.5140   -4.3390    0.0000 C   0  0
   11.7990   -3.9260    0.0000 O   0  0
   11.7990   -5.5760    0.0000 O   0  0
   19.6580   -0.2140    0.0000 C   0  0
   20.3730   -0.6260    0.0000 C   0  0
   20.3730   -1.4510    0.0000 C   0  0
   21.0870   -1.8640    0.0000 C   0  0
   21.0870   -2.6890    0.0000 C   0  0
   21.8020   -3.1010    0.0000 C   0  0
   21.8020   -3.9260    0.0000 C   0  0
   22.5160   -4.3390    0.0000 C   0  0
   22.5160   -5.1640    0.0000 C   0  0
   21.8020   -5.5760    0.0000 C   0  0
   21.0870   -5.1640    0.0000 C   0  0
   20.3730   -5.5760    0.0000 C   0  0
   19.6580   -5.1640    0.0000 C   0  0
   18.9440   -5.5760    0.0000 C   0  0
   18.2290   -5.1640    0.0000 C   0  0
   17.5150   -5.5760    0.0000 C   0  0
   16.8000   -5.1640    0.0000 C   0  0
   16.0860   -5.5760    0.0000 C   0  0
   15.3720   -5.1640    0.0000 C   0  0
   14.6570   -5.5760    0.0000 C   0  0
   14.6570   -6.4010    0.0000 O   0  0
   11.7990  -13.0010    0.0000 C   0  0
   11.0850  -12.5890    0.0000 C   0  0
   11.0850  -11.7640    0.0000 C   0  0
   10.3700  -11.3510    0.0000 C   0  0
   10.3700  -10.5260    0.0000 C   0  0
    9.6560  -10.1140    0.0000 C   0  0
    9.6560   -9.2890    0.0000 C   0  0
    8.9410   -8.8760    0.0000 C   0  0
    8.2270   -9.2890    0.0000 C   0  0
    7.5120   -8.8760    0.0000 C   0  0
    7.5120   -8.0510    0.0000 C   0  0
    6.7980   -7.6390    0.0000 C   0  0
    6.7980   -6.8140    0.0000 C   0  0
    7.5120   -6.4010    0.0000 C   0  0
    7.5120   -5.5760    0.0000 C   0  0
    8.2270   -5.1640    0.0000 C   0  0
    8.9410   -5.5760    0.0000 C   0  0
    9.6560   -5.1640    0.0000 C   0  0
   10.3700   -5.5760    0.0000 C   0  0
   11.0850   -5.1640    0.0000 C   0  0
   11.0850   -4.3390    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07400

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14085

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.9160   -0.5460    0.0000 O   0  0
   15.2020   -0.1330    0.0000 C   0  0
   14.4880   -0.5460    0.0000 C   0  0  2  0  0  0
   14.4880   -1.3710    0.0000 C   0  0
   13.7730   -1.7830    0.0000 O   0  0
   13.7730   -0.1330    0.0000 O   0  0
   18.0600    0.6920    0.0000 C   0  0
   18.7740    1.1040    0.0000 C   0  0
   19.4890    0.6920    0.0000 C   0  0
   20.2030    1.1040    0.0000 C   0  0
   20.9180    0.6920    0.0000 C   0  0
   21.6320    1.1040    0.0000 C   0  0
   22.3470    0.6920    0.0000 C   0  0
   23.0610    1.1040    0.0000 C   0  0
   23.7760    0.6920    0.0000 C   0  0
   23.7760   -0.1330    0.0000 C   0  0
   23.0610   -0.5460    0.0000 C   0  0
   22.3470   -0.1330    0.0000 C   0  0
   21.6320   -0.5460    0.0000 C   0  0
   20.9180   -0.1330    0.0000 C   0  0
   20.2030   -0.5460    0.0000 C   0  0
   19.4890   -0.1330    0.0000 C   0  0
   18.7740   -0.5460    0.0000 C   0  0
   18.0600   -0.1330    0.0000 C   0  0
   17.3450   -0.5460    0.0000 C   0  0
   16.6310   -0.1330    0.0000 C   0  0
   16.6310    0.6920    0.0000 O   0  0
   10.2010   -1.3710    0.0000 C   0  0
    9.4860   -1.7830    0.0000 C   0  0
    9.4860   -2.6080    0.0000 C   0  0
    8.7720   -3.0210    0.0000 C   0  0
    8.7720   -3.8460    0.0000 C   0  0
    8.0570   -4.2580    0.0000 C   0  0
    7.3430   -3.8460    0.0000 C   0  0
    7.3430   -3.0210    0.0000 C   0  0
    6.6280   -2.6080    0.0000 C   0  0
    6.6280   -1.7830    0.0000 C   0  0
    7.3430   -1.3710    0.0000 C   0  0
    7.3430   -0.5460    0.0000 C   0  0
    8.0570   -0.1330    0.0000 C   0  0
    8.7720   -0.5460    0.0000 C   0  0
    9.4860   -0.1330    0.0000 C   0  0
   10.2010   -0.5460    0.0000 C   0  0
   10.9150   -0.1330    0.0000 C   0  0
   11.6300   -0.5460    0.0000 C   0  0
   12.3440   -0.1330    0.0000 C   0  0
   13.0590   -0.5460    0.0000 C   0  0
   13.0590   -1.3710    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010164

> <Source_Id>
HMDB07401
LMGL02010164

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14086

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.3210   -5.5280    0.0000 O   0  0
   13.6070   -5.9410    0.0000 C   0  0
   12.8920   -5.5280    0.0000 C   0  0  2  0  0  0
   12.8920   -4.7040    0.0000 C   0  0
   12.1780   -4.2910    0.0000 O   0  0
   12.1780   -5.9410    0.0000 O   0  0
   20.0370   -0.5780    0.0000 C   0  0
   20.7520   -0.9910    0.0000 C   0  0
   20.7520   -1.8160    0.0000 C   0  0
   21.4660   -2.2280    0.0000 C   0  0
   21.4660   -3.0540    0.0000 C   0  0
   22.1800   -3.4660    0.0000 C   0  0
   22.1800   -4.2910    0.0000 C   0  0
   22.8950   -4.7040    0.0000 C   0  0
   22.8950   -5.5280    0.0000 C   0  0
   22.1800   -5.9410    0.0000 C   0  0
   21.4660   -5.5280    0.0000 C   0  0
   20.7520   -5.9410    0.0000 C   0  0
   20.0370   -5.5280    0.0000 C   0  0
   19.3230   -5.9410    0.0000 C   0  0
   18.6080   -5.5280    0.0000 C   0  0
   17.8940   -5.9410    0.0000 C   0  0
   17.1790   -5.5280    0.0000 C   0  0
   16.4650   -5.9410    0.0000 C   0  0
   15.7500   -5.5280    0.0000 C   0  0
   15.0360   -5.9410    0.0000 C   0  0
   15.0360   -6.7660    0.0000 O   0  0
    8.6060   -7.1780    0.0000 C   0  0
    9.3200   -6.7660    0.0000 C   0  0
   10.0340   -7.1780    0.0000 C   0  0
   10.0340   -8.0040    0.0000 C   0  0
   10.7490   -8.4160    0.0000 C   0  0
   10.7490   -9.2410    0.0000 C   0  0
   10.0340   -9.6540    0.0000 C   0  0
    9.3200   -9.2410    0.0000 C   0  0
    8.6060   -9.6540    0.0000 C   0  0
    7.8910   -9.2410    0.0000 C   0  0
    7.8910   -8.4160    0.0000 C   0  0
    7.1770   -8.0040    0.0000 C   0  0
    7.1770   -7.1780    0.0000 C   0  0
    7.8910   -6.7660    0.0000 C   0  0
    7.8910   -5.9410    0.0000 C   0  0
    8.6060   -5.5280    0.0000 C   0  0
    9.3200   -5.9410    0.0000 C   0  0
   10.0340   -5.5280    0.0000 C   0  0
   10.7490   -5.9410    0.0000 C   0  0
   11.4640   -5.5280    0.0000 C   0  0
   11.4640   -4.7040    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010176

> <Source_Id>
HMDB07402
LMGL02010176

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14087

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.9160   -0.4210    0.0000 O   0  0
   15.2020   -0.0080    0.0000 C   0  0
   14.4880   -0.4210    0.0000 C   0  0  2  0  0  0
   14.4880   -1.2460    0.0000 C   0  0
   13.7730   -1.6580    0.0000 O   0  0
   13.7730   -0.0080    0.0000 O   0  0
   18.0600    0.8170    0.0000 C   0  0
   18.7740    1.2290    0.0000 C   0  0
   19.4890    0.8170    0.0000 C   0  0
   20.2030    1.2290    0.0000 C   0  0
   20.9180    0.8170    0.0000 C   0  0
   21.6320    1.2290    0.0000 C   0  0
   22.3470    0.8170    0.0000 C   0  0
   23.0610    1.2290    0.0000 C   0  0
   23.7760    0.8170    0.0000 C   0  0
   23.7760   -0.0080    0.0000 C   0  0
   23.0610   -0.4210    0.0000 C   0  0
   22.3470   -0.0080    0.0000 C   0  0
   21.6320   -0.4210    0.0000 C   0  0
   20.9180   -0.0080    0.0000 C   0  0
   20.2030   -0.4210    0.0000 C   0  0
   19.4890   -0.0080    0.0000 C   0  0
   18.7740   -0.4210    0.0000 C   0  0
   18.0600   -0.0080    0.0000 C   0  0
   17.3450   -0.4210    0.0000 C   0  0
   16.6310   -0.0080    0.0000 C   0  0
   16.6310    0.8170    0.0000 O   0  0
   10.9150   -2.4830    0.0000 C   0  0
   10.2010   -2.8960    0.0000 C   0  0
   10.2010   -3.7210    0.0000 C   0  0
    9.4860   -4.1330    0.0000 C   0  0
    8.7720   -3.7210    0.0000 C   0  0
    8.0570   -4.1330    0.0000 C   0  0
    7.3430   -3.7210    0.0000 C   0  0
    7.3430   -2.8960    0.0000 C   0  0
    6.6280   -2.4830    0.0000 C   0  0
    6.6280   -1.6580    0.0000 C   0  0
    7.3430   -1.2460    0.0000 C   0  0
    7.3430   -0.4210    0.0000 C   0  0
    8.0570   -0.0080    0.0000 C   0  0
    8.7720   -0.4210    0.0000 C   0  0
    9.4860   -0.0080    0.0000 C   0  0
   10.2010   -0.4210    0.0000 C   0  0
   10.9150   -0.0080    0.0000 C   0  0
   11.6300   -0.4210    0.0000 C   0  0
   12.3440   -0.0080    0.0000 C   0  0
   13.0590   -0.4210    0.0000 C   0  0
   13.0590   -1.2460    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07403

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14088

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.2200   -5.5950    0.0000 O   0  0
   13.5060   -6.0080    0.0000 C   0  0
   12.7910   -5.5950    0.0000 C   0  0  2  0  0  0
   12.7910   -4.7700    0.0000 C   0  0
   12.0770   -4.3580    0.0000 O   0  0
   12.0770   -6.0080    0.0000 O   0  0
   19.9360   -0.6450    0.0000 C   0  0
   20.6510   -1.0580    0.0000 C   0  0
   20.6510   -1.8830    0.0000 C   0  0
   21.3650   -2.2950    0.0000 C   0  0
   21.3650   -3.1200    0.0000 C   0  0
   22.0800   -3.5330    0.0000 C   0  0
   22.0800   -4.3580    0.0000 C   0  0
   22.7940   -4.7700    0.0000 C   0  0
   22.7940   -5.5950    0.0000 C   0  0
   22.0800   -6.0080    0.0000 C   0  0
   21.3650   -5.5950    0.0000 C   0  0
   20.6510   -6.0080    0.0000 C   0  0
   19.9360   -5.5950    0.0000 C   0  0
   19.2220   -6.0080    0.0000 C   0  0
   18.5070   -5.5950    0.0000 C   0  0
   17.7930   -6.0080    0.0000 C   0  0
   17.0780   -5.5950    0.0000 C   0  0
   16.3640   -6.0080    0.0000 C   0  0
   15.6490   -5.5950    0.0000 C   0  0
   14.9350   -6.0080    0.0000 C   0  0
   14.9350   -6.8330    0.0000 O   0  0
    9.9340   -7.2450    0.0000 C   0  0
   10.6480   -6.8330    0.0000 C   0  0
   11.3620   -7.2450    0.0000 C   0  0
   11.3620   -8.0700    0.0000 C   0  0
   10.6480   -8.4830    0.0000 C   0  0
   10.6480   -9.3080    0.0000 C   0  0
    9.9340   -9.7200    0.0000 C   0  0
    9.2190   -9.3080    0.0000 C   0  0
    8.5050   -9.7200    0.0000 C   0  0
    7.7900   -9.3080    0.0000 C   0  0
    7.7900   -8.4830    0.0000 C   0  0
    7.0760   -8.0700    0.0000 C   0  0
    7.0760   -7.2450    0.0000 C   0  0
    7.7900   -6.8330    0.0000 C   0  0
    7.7900   -6.0080    0.0000 C   0  0
    8.5050   -5.5950    0.0000 C   0  0
    9.2190   -6.0080    0.0000 C   0  0
    9.9340   -5.5950    0.0000 C   0  0
   10.6480   -6.0080    0.0000 C   0  0
   11.3620   -5.5950    0.0000 C   0  0
   11.3620   -4.7700    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010188

> <Source_Id>
HMDB07404
LMGL02010188

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14089

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   18.1600    3.0940    0.0000 O   0  0
   17.4460    3.5070    0.0000 C   0  0
   16.7310    3.0940    0.0000 C   0  0  2  0  0  0
   16.7310    2.2700    0.0000 C   0  0
   16.0170    1.8570    0.0000 O   0  0
   16.0170    3.5070    0.0000 O   0  0
   20.3040    4.3320    0.0000 C   0  0
   21.0180    4.7440    0.0000 C   0  0
   21.7320    4.3320    0.0000 C   0  0
   22.4470    4.7440    0.0000 C   0  0
   23.1610    4.3320    0.0000 C   0  0
   23.8760    4.7440    0.0000 C   0  0
   24.5900    4.3320    0.0000 C   0  0
   25.3050    4.7440    0.0000 C   0  0
   26.0190    4.3320    0.0000 C   0  0
   26.0190    3.5070    0.0000 C   0  0
   25.3050    3.0940    0.0000 C   0  0
   24.5900    3.5070    0.0000 C   0  0
   23.8760    3.0940    0.0000 C   0  0
   23.1610    3.5070    0.0000 C   0  0
   22.4470    3.0940    0.0000 C   0  0
   21.7320    3.5070    0.0000 C   0  0
   21.0180    3.0940    0.0000 C   0  0
   20.3040    3.5070    0.0000 C   0  0
   19.5890    3.0940    0.0000 C   0  0
   18.8750    3.5070    0.0000 C   0  0
   18.8750    4.3320    0.0000 O   0  0
    0.2980    3.5070    0.0000 C   0  0
    1.0130    3.0940    0.0000 C   0  0
    1.7270    3.5070    0.0000 C   0  0
    2.4420    3.0940    0.0000 C   0  0
    3.1560    3.5070    0.0000 C   0  0
    3.8710    3.0940    0.0000 C   0  0
    4.5850    3.5070    0.0000 C   0  0
    5.3000    3.0940    0.0000 C   0  0
    6.0140    3.5070    0.0000 C   0  0
    6.7290    3.0940    0.0000 C   0  0
    7.4430    3.5070    0.0000 C   0  0
    8.1580    3.0940    0.0000 C   0  0
    8.8720    3.5070    0.0000 C   0  0
    9.5860    3.0940    0.0000 C   0  0
   10.3010    3.5070    0.0000 C   0  0
   11.0150    3.0940    0.0000 C   0  0
   11.7300    3.5070    0.0000 C   0  0
   12.4440    3.0940    0.0000 C   0  0
   13.1590    3.5070    0.0000 C   0  0
   13.8730    3.0940    0.0000 C   0  0
   14.5880    3.5070    0.0000 C   0  0
   15.3020    3.0940    0.0000 C   0  0
   15.3020    2.2700    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:0/0:0)
LMGL02010210

> <Source_Id>
HMDB07405
LMGL02010210

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14090

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.3290   -7.7150    0.0000 O   0  0
   15.6150   -8.1270    0.0000 C   0  0
   14.9000   -7.7150    0.0000 C   0  0  2  0  0  0
   14.9000   -6.8900    0.0000 C   0  0
   14.1860   -6.4770    0.0000 O   0  0
   14.1860   -8.1270    0.0000 O   0  0
   22.0450   -2.7650    0.0000 C   0  0
   22.7600   -3.1770    0.0000 C   0  0
   22.7600   -4.0020    0.0000 C   0  0
   23.4740   -4.4150    0.0000 C   0  0
   23.4740   -5.2400    0.0000 C   0  0
   24.1890   -5.6520    0.0000 C   0  0
   24.1890   -6.4770    0.0000 C   0  0
   24.9030   -6.8900    0.0000 C   0  0
   24.9030   -7.7150    0.0000 C   0  0
   24.1890   -8.1270    0.0000 C   0  0
   23.4740   -7.7150    0.0000 C   0  0
   22.7600   -8.1270    0.0000 C   0  0
   22.0450   -7.7150    0.0000 C   0  0
   21.3310   -8.1270    0.0000 C   0  0
   20.6160   -7.7150    0.0000 C   0  0
   19.9020   -8.1270    0.0000 C   0  0
   19.1870   -7.7150    0.0000 C   0  0
   18.4730   -8.1270    0.0000 C   0  0
   17.7580   -7.7150    0.0000 C   0  0
   17.0440   -8.1270    0.0000 C   0  0
   17.0440   -8.9520    0.0000 O   0  0
    7.0410  -13.0770    0.0000 C   0  0
    6.3270  -12.6650    0.0000 C   0  0
    6.3270  -11.8400    0.0000 C   0  0
    5.6120  -11.4270    0.0000 C   0  0
    5.6120  -10.6020    0.0000 C   0  0
    4.8980  -10.1900    0.0000 C   0  0
    4.8980   -9.3650    0.0000 C   0  0
    4.1830   -8.9520    0.0000 C   0  0
    4.1830   -8.1270    0.0000 C   0  0
    4.8980   -7.7150    0.0000 C   0  0
    5.6120   -8.1270    0.0000 C   0  0
    6.3270   -7.7150    0.0000 C   0  0
    7.0410   -8.1270    0.0000 C   0  0
    7.7560   -7.7150    0.0000 C   0  0
    8.4700   -8.1270    0.0000 C   0  0
    9.1850   -7.7150    0.0000 C   0  0
    9.8990   -8.1270    0.0000 C   0  0
   10.6140   -7.7150    0.0000 C   0  0
   11.3280   -8.1270    0.0000 C   0  0
   12.0420   -7.7150    0.0000 C   0  0
   12.7570   -8.1270    0.0000 C   0  0
   13.4720   -7.7150    0.0000 C   0  0
   13.4720   -6.8900    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:1(13Z)/0:0)
LMGL02010220

> <Source_Id>
HMDB07406
LMGL02010220

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14091

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.4990   -7.7850    0.0000 O   0  0
   15.7850   -8.1970    0.0000 C   0  0
   15.0700   -7.7850    0.0000 C   0  0  2  0  0  0
   15.0700   -6.9600    0.0000 C   0  0
   14.3560   -6.5470    0.0000 O   0  0
   14.3560   -8.1970    0.0000 O   0  0
   22.2150   -2.8350    0.0000 C   0  0
   22.9300   -3.2470    0.0000 C   0  0
   22.9300   -4.0720    0.0000 C   0  0
   23.6440   -4.4850    0.0000 C   0  0
   23.6440   -5.3100    0.0000 C   0  0
   24.3580   -5.7220    0.0000 C   0  0
   24.3580   -6.5470    0.0000 C   0  0
   25.0730   -6.9600    0.0000 C   0  0
   25.0730   -7.7850    0.0000 C   0  0
   24.3580   -8.1970    0.0000 C   0  0
   23.6440   -7.7850    0.0000 C   0  0
   22.9300   -8.1970    0.0000 C   0  0
   22.2150   -7.7850    0.0000 C   0  0
   21.5000   -8.1970    0.0000 C   0  0
   20.7860   -7.7850    0.0000 C   0  0
   20.0720   -8.1970    0.0000 C   0  0
   19.3570   -7.7850    0.0000 C   0  0
   18.6430   -8.1970    0.0000 C   0  0
   17.9280   -7.7850    0.0000 C   0  0
   17.2140   -8.1970    0.0000 C   0  0
   17.2140   -9.0220    0.0000 O   0  0
    7.2110  -10.6720    0.0000 C   0  0
    6.4970  -10.2600    0.0000 C   0  0
    5.7820  -10.6720    0.0000 C   0  0
    5.0680  -10.2600    0.0000 C   0  0
    4.3530  -10.6720    0.0000 C   0  0
    3.6390  -10.2600    0.0000 C   0  0
    3.6390   -9.4350    0.0000 C   0  0
    4.3530   -9.0220    0.0000 C   0  0
    4.3530   -8.1970    0.0000 C   0  0
    5.0680   -7.7850    0.0000 C   0  0
    5.7820   -8.1970    0.0000 C   0  0
    6.4970   -7.7850    0.0000 C   0  0
    7.2110   -8.1970    0.0000 C   0  0
    7.9260   -7.7850    0.0000 C   0  0
    8.6400   -8.1970    0.0000 C   0  0
    9.3540   -7.7850    0.0000 C   0  0
   10.0690   -8.1970    0.0000 C   0  0
   10.7840   -7.7850    0.0000 C   0  0
   11.4980   -8.1970    0.0000 C   0  0
   12.2120   -7.7850    0.0000 C   0  0
   12.9270   -8.1970    0.0000 C   0  0
   13.6410   -7.7850    0.0000 C   0  0
   13.6410   -6.9600    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:2(13Z,16Z)/0:0)
LMGL02010239

> <Source_Id>
HMDB07407
LMGL02010239

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14092

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.7600   -5.9300    0.0000 O   0  0
   14.0460   -6.3420    0.0000 C   0  0
   13.3310   -5.9300    0.0000 C   0  0  2  0  0  0
   13.3310   -5.1050    0.0000 C   0  0
   12.6170   -4.6920    0.0000 O   0  0
   12.6170   -6.3420    0.0000 O   0  0
   20.4760   -0.9800    0.0000 C   0  0
   21.1900   -1.3920    0.0000 C   0  0
   21.1900   -2.2170    0.0000 C   0  0
   21.9050   -2.6300    0.0000 C   0  0
   21.9050   -3.4550    0.0000 C   0  0
   22.6190   -3.8670    0.0000 C   0  0
   22.6190   -4.6920    0.0000 C   0  0
   23.3340   -5.1050    0.0000 C   0  0
   23.3340   -5.9300    0.0000 C   0  0
   22.6190   -6.3420    0.0000 C   0  0
   21.9050   -5.9300    0.0000 C   0  0
   21.1900   -6.3420    0.0000 C   0  0
   20.4760   -5.9300    0.0000 C   0  0
   19.7620   -6.3420    0.0000 C   0  0
   19.0470   -5.9300    0.0000 C   0  0
   18.3320   -6.3420    0.0000 C   0  0
   17.6180   -5.9300    0.0000 C   0  0
   16.9040   -6.3420    0.0000 C   0  0
   16.1890   -5.9300    0.0000 C   0  0
   15.4750   -6.3420    0.0000 C   0  0
   15.4750   -7.1670    0.0000 O   0  0
    7.6160   -7.5800    0.0000 C   0  0
    8.3300   -7.1670    0.0000 C   0  0
    9.0440   -7.5800    0.0000 C   0  0
    9.0440   -8.4050    0.0000 C   0  0
    9.7590   -8.8170    0.0000 C   0  0
    9.7590   -9.6420    0.0000 C   0  0
    9.0440  -10.0550    0.0000 C   0  0
    8.3300   -9.6420    0.0000 C   0  0
    7.6160  -10.0550    0.0000 C   0  0
    6.9010   -9.6420    0.0000 C   0  0
    6.9010   -8.8170    0.0000 C   0  0
    6.1860   -8.4050    0.0000 C   0  0
    6.1860   -7.5800    0.0000 C   0  0
    6.9010   -7.1670    0.0000 C   0  0
    6.9010   -6.3420    0.0000 C   0  0
    7.6160   -5.9300    0.0000 C   0  0
    8.3300   -6.3420    0.0000 C   0  0
    9.0440   -5.9300    0.0000 C   0  0
    9.7590   -6.3420    0.0000 C   0  0
   10.4730   -5.9300    0.0000 C   0  0
   11.1880   -6.3420    0.0000 C   0  0
   11.9020   -5.9300    0.0000 C   0  0
   11.9020   -5.1050    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010248

> <Source_Id>
HMDB07408
LMGL02010248

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14093

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.4230   -0.8680    0.0000 O   0  0
   13.7090   -0.4550    0.0000 C   0  0
   12.9940   -0.8680    0.0000 C   0  0  2  0  0  0
   12.9940   -1.6930    0.0000 C   0  0
   12.2800   -2.1050    0.0000 O   0  0
   12.2800   -0.4550    0.0000 O   0  0
   16.5670    0.3700    0.0000 C   0  0
   17.2810    0.7820    0.0000 C   0  0
   17.9960    0.3700    0.0000 C   0  0
   18.7100    0.7820    0.0000 C   0  0
   19.4240    0.3700    0.0000 C   0  0
   20.1390    0.7820    0.0000 C   0  0
   20.8530    0.3700    0.0000 C   0  0
   21.5680    0.7820    0.0000 C   0  0
   22.2820    0.3700    0.0000 C   0  0
   22.2820   -0.4550    0.0000 C   0  0
   21.5680   -0.8680    0.0000 C   0  0
   20.8530   -0.4550    0.0000 C   0  0
   20.1390   -0.8680    0.0000 C   0  0
   19.4240   -0.4550    0.0000 C   0  0
   18.7100   -0.8680    0.0000 C   0  0
   17.9960   -0.4550    0.0000 C   0  0
   17.2810   -0.8680    0.0000 C   0  0
   16.5670   -0.4550    0.0000 C   0  0
   15.8520   -0.8680    0.0000 C   0  0
   15.1380   -0.4550    0.0000 C   0  0
   15.1380    0.3700    0.0000 O   0  0
   14.4230   -6.6430    0.0000 C   0  0
   14.4230   -5.8180    0.0000 C   0  0
   13.7090   -5.4050    0.0000 C   0  0
   13.7090   -4.5800    0.0000 C   0  0
   12.9940   -4.1680    0.0000 C   0  0
   12.9940   -3.3430    0.0000 C   0  0
   12.2800   -2.9300    0.0000 C   0  0
   11.5650   -3.3430    0.0000 C   0  0
   11.5650   -4.1680    0.0000 C   0  0
   10.8510   -4.5800    0.0000 C   0  0
   10.1360   -4.1680    0.0000 C   0  0
    9.4220   -4.5800    0.0000 C   0  0
    8.7070   -4.1680    0.0000 C   0  0
    8.7070   -3.3430    0.0000 C   0  0
    7.9930   -2.9300    0.0000 C   0  0
    7.9930   -2.1050    0.0000 C   0  0
    8.7070   -1.6930    0.0000 C   0  0
    8.7070   -0.8680    0.0000 C   0  0
    9.4220   -0.4550    0.0000 C   0  0
   10.1360   -0.8680    0.0000 C   0  0
   10.8510   -0.4550    0.0000 C   0  0
   11.5650   -0.8680    0.0000 C   0  0
   11.5650   -1.6930    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07409

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14094

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.6630   -5.9940    0.0000 O   0  0
   13.9490   -6.4060    0.0000 C   0  0
   13.2340   -5.9940    0.0000 C   0  0  2  0  0  0
   13.2340   -5.1690    0.0000 C   0  0
   12.5200   -4.7560    0.0000 O   0  0
   12.5200   -6.4060    0.0000 O   0  0
   20.3790   -1.0440    0.0000 C   0  0
   21.0930   -1.4560    0.0000 C   0  0
   21.0930   -2.2810    0.0000 C   0  0
   21.8080   -2.6940    0.0000 C   0  0
   21.8080   -3.5190    0.0000 C   0  0
   22.5220   -3.9310    0.0000 C   0  0
   22.5220   -4.7560    0.0000 C   0  0
   23.2370   -5.1690    0.0000 C   0  0
   23.2370   -5.9940    0.0000 C   0  0
   22.5220   -6.4060    0.0000 C   0  0
   21.8080   -5.9940    0.0000 C   0  0
   21.0930   -6.4060    0.0000 C   0  0
   20.3790   -5.9940    0.0000 C   0  0
   19.6640   -6.4060    0.0000 C   0  0
   18.9500   -5.9940    0.0000 C   0  0
   18.2360   -6.4060    0.0000 C   0  0
   17.5210   -5.9940    0.0000 C   0  0
   16.8060   -6.4060    0.0000 C   0  0
   16.0920   -5.9940    0.0000 C   0  0
   15.3780   -6.4060    0.0000 C   0  0
   15.3780   -7.2310    0.0000 O   0  0
    8.9470   -7.6440    0.0000 C   0  0
    9.6620   -7.2310    0.0000 C   0  0
   10.3760   -7.6440    0.0000 C   0  0
   10.3760   -8.4690    0.0000 C   0  0
    9.6620   -8.8810    0.0000 C   0  0
    9.6620   -9.7060    0.0000 C   0  0
    8.9470  -10.1190    0.0000 C   0  0
    8.2330   -9.7060    0.0000 C   0  0
    7.5180  -10.1190    0.0000 C   0  0
    6.8040   -9.7060    0.0000 C   0  0
    6.8040   -8.8810    0.0000 C   0  0
    6.0900   -8.4690    0.0000 C   0  0
    6.0900   -7.6440    0.0000 C   0  0
    6.8040   -7.2310    0.0000 C   0  0
    6.8040   -6.4060    0.0000 C   0  0
    7.5180   -5.9940    0.0000 C   0  0
    8.2330   -6.4060    0.0000 C   0  0
    8.9470   -5.9940    0.0000 C   0  0
    9.6620   -6.4060    0.0000 C   0  0
   10.3760   -5.9940    0.0000 C   0  0
   11.0910   -6.4060    0.0000 C   0  0
   11.8050   -5.9940    0.0000 C   0  0
   11.8050   -5.1690    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010256

> <Source_Id>
HMDB07410
LMGL02010256

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14095

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.5200   -0.9160    0.0000 O   0  0
   13.8060   -0.5030    0.0000 C   0  0
   13.0910   -0.9160    0.0000 C   0  0  2  0  0  0
   13.0910   -1.7410    0.0000 C   0  0
   12.3770   -2.1530    0.0000 O   0  0
   12.3770   -0.5030    0.0000 O   0  0
   16.6640    0.3220    0.0000 C   0  0
   17.3780    0.7340    0.0000 C   0  0
   18.0930    0.3220    0.0000 C   0  0
   18.8070    0.7340    0.0000 C   0  0
   19.5220    0.3220    0.0000 C   0  0
   20.2360    0.7340    0.0000 C   0  0
   20.9500    0.3220    0.0000 C   0  0
   21.6650    0.7340    0.0000 C   0  0
   22.3790    0.3220    0.0000 C   0  0
   22.3790   -0.5030    0.0000 C   0  0
   21.6650   -0.9160    0.0000 C   0  0
   20.9500   -0.5030    0.0000 C   0  0
   20.2360   -0.9160    0.0000 C   0  0
   19.5220   -0.5030    0.0000 C   0  0
   18.8070   -0.9160    0.0000 C   0  0
   18.0930   -0.5030    0.0000 C   0  0
   17.3780   -0.9160    0.0000 C   0  0
   16.6640   -0.5030    0.0000 C   0  0
   15.9490   -0.9160    0.0000 C   0  0
   15.2350   -0.5030    0.0000 C   0  0
   15.2350    0.3220    0.0000 O   0  0
   13.0910   -6.6910    0.0000 C   0  0
   13.0910   -5.8660    0.0000 C   0  0
   12.3770   -5.4530    0.0000 C   0  0
   12.3770   -4.6280    0.0000 C   0  0
   13.0910   -4.2160    0.0000 C   0  0
   13.0910   -3.3910    0.0000 C   0  0
   12.3770   -2.9780    0.0000 C   0  0
   11.6620   -3.3910    0.0000 C   0  0
   11.6620   -4.2160    0.0000 C   0  0
   10.9480   -4.6280    0.0000 C   0  0
   10.2330   -4.2160    0.0000 C   0  0
    9.5190   -4.6280    0.0000 C   0  0
    8.8040   -4.2160    0.0000 C   0  0
    8.8040   -3.3910    0.0000 C   0  0
    8.0900   -2.9780    0.0000 C   0  0
    8.0900   -2.1530    0.0000 C   0  0
    8.8040   -1.7410    0.0000 C   0  0
    8.8040   -0.9160    0.0000 C   0  0
    9.5190   -0.5030    0.0000 C   0  0
   10.2330   -0.9160    0.0000 C   0  0
   10.9480   -0.5030    0.0000 C   0  0
   11.6620   -0.9160    0.0000 C   0  0
   11.6620   -1.7410    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010264

> <Source_Id>
HMDB07411
LMGL02010264

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14096

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   18.5030    3.4880    0.0000 O   0  0
   17.7880    3.9010    0.0000 C   0  0
   17.0740    3.4880    0.0000 C   0  0  2  0  0  0
   17.0740    2.6640    0.0000 C   0  0
   16.3590    2.2510    0.0000 O   0  0
   16.3590    3.9010    0.0000 O   0  0
   20.6460    4.7260    0.0000 C   0  0
   21.3600    5.1380    0.0000 C   0  0
   22.0750    4.7260    0.0000 C   0  0
   22.7890    5.1380    0.0000 C   0  0
   23.5040    4.7260    0.0000 C   0  0
   24.2180    5.1380    0.0000 C   0  0
   24.9330    4.7260    0.0000 C   0  0
   25.6470    5.1380    0.0000 C   0  0
   26.3620    4.7260    0.0000 C   0  0
   26.3620    3.9010    0.0000 C   0  0
   25.6470    3.4880    0.0000 C   0  0
   24.9330    3.9010    0.0000 C   0  0
   24.2180    3.4880    0.0000 C   0  0
   23.5040    3.9010    0.0000 C   0  0
   22.7890    3.4880    0.0000 C   0  0
   22.0750    3.9010    0.0000 C   0  0
   21.3600    3.4880    0.0000 C   0  0
   20.6460    3.9010    0.0000 C   0  0
   19.9320    3.4880    0.0000 C   0  0
   19.2170    3.9010    0.0000 C   0  0
   19.2170    4.7260    0.0000 O   0  0
   -0.7880    3.9010    0.0000 C   0  0
   -0.0740    3.4880    0.0000 C   0  0
    0.6410    3.9010    0.0000 C   0  0
    1.3550    3.4880    0.0000 C   0  0
    2.0700    3.9010    0.0000 C   0  0
    2.7840    3.4880    0.0000 C   0  0
    3.4990    3.9010    0.0000 C   0  0
    4.2130    3.4880    0.0000 C   0  0
    4.9280    3.9010    0.0000 C   0  0
    5.6420    3.4880    0.0000 C   0  0
    6.3570    3.9010    0.0000 C   0  0
    7.0710    3.4880    0.0000 C   0  0
    7.7860    3.9010    0.0000 C   0  0
    8.5000    3.4880    0.0000 C   0  0
    9.2140    3.9010    0.0000 C   0  0
    9.9290    3.4880    0.0000 C   0  0
   10.6430    3.9010    0.0000 C   0  0
   11.3580    3.4880    0.0000 C   0  0
   12.0720    3.9010    0.0000 C   0  0
   12.7870    3.4880    0.0000 C   0  0
   13.5010    3.9010    0.0000 C   0  0
   14.2160    3.4880    0.0000 C   0  0
   14.9300    3.9010    0.0000 C   0  0
   15.6450    3.4880    0.0000 C   0  0
   15.6450    2.6640    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/24:0/0:0)

> <Source_Id>
HMDB07412

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14097

> <Molecular_Formula>
C47H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.678825

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.7050   -8.1260    0.0000 O   0  0
   15.9900   -8.5390    0.0000 C   0  0
   15.2760   -8.1260    0.0000 C   0  0  2  0  0  0
   15.2760   -7.3010    0.0000 C   0  0
   14.5610   -6.8890    0.0000 O   0  0
   14.5610   -8.5390    0.0000 O   0  0
   22.4210   -3.1760    0.0000 C   0  0
   23.1350   -3.5890    0.0000 C   0  0
   23.1350   -4.4140    0.0000 C   0  0
   23.8500   -4.8260    0.0000 C   0  0
   23.8500   -5.6510    0.0000 C   0  0
   24.5640   -6.0640    0.0000 C   0  0
   24.5640   -6.8890    0.0000 C   0  0
   25.2780   -7.3010    0.0000 C   0  0
   25.2780   -8.1260    0.0000 C   0  0
   24.5640   -8.5390    0.0000 C   0  0
   23.8500   -8.1260    0.0000 C   0  0
   23.1350   -8.5390    0.0000 C   0  0
   22.4210   -8.1260    0.0000 C   0  0
   21.7060   -8.5390    0.0000 C   0  0
   20.9920   -8.1260    0.0000 C   0  0
   20.2770   -8.5390    0.0000 C   0  0
   19.5630   -8.1260    0.0000 C   0  0
   18.8480   -8.5390    0.0000 C   0  0
   18.1340   -8.1260    0.0000 C   0  0
   17.4190   -8.5390    0.0000 C   0  0
   17.4190   -9.3640    0.0000 O   0  0
    5.9880  -13.4890    0.0000 C   0  0
    5.2730  -13.0760    0.0000 C   0  0
    5.2730  -12.2510    0.0000 C   0  0
    4.5590  -11.8390    0.0000 C   0  0
    4.5590  -11.0140    0.0000 C   0  0
    3.8440  -10.6010    0.0000 C   0  0
    3.8440   -9.7760    0.0000 C   0  0
    3.1300   -9.3640    0.0000 C   0  0
    3.1300   -8.5390    0.0000 C   0  0
    3.8440   -8.1260    0.0000 C   0  0
    4.5590   -8.5390    0.0000 C   0  0
    5.2730   -8.1260    0.0000 C   0  0
    5.9880   -8.5390    0.0000 C   0  0
    6.7020   -8.1260    0.0000 C   0  0
    7.4170   -8.5390    0.0000 C   0  0
    8.1310   -8.1260    0.0000 C   0  0
    8.8460   -8.5390    0.0000 C   0  0
    9.5600   -8.1260    0.0000 C   0  0
   10.2740   -8.5390    0.0000 C   0  0
   10.9890   -8.1260    0.0000 C   0  0
   11.7040   -8.5390    0.0000 C   0  0
   12.4180   -8.1260    0.0000 C   0  0
   13.1320   -8.5390    0.0000 C   0  0
   13.8470   -8.1260    0.0000 C   0  0
   13.8470   -7.3010    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:1(11Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07413

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:1(11Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14098

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   29.5280   -7.9780    0.0000 C   0  0
   29.5280   -8.8030    0.0000 C   0  0  1  0  0  0
   28.8140   -9.2150    0.0000 C   0  0
   30.2430   -7.5650    0.0000 O   0  0
   28.1000   -8.8030    0.0000 O   0  0
   30.2430   -9.2150    0.0000 O   0  0
   23.8130  -13.7530    0.0000 C   0  0
   23.8130  -12.9280    0.0000 C   0  0
   23.0980  -12.5150    0.0000 C   0  0
   23.0980  -11.6900    0.0000 C   0  0
   22.3840  -11.2780    0.0000 C   0  0
   21.6690  -11.6900    0.0000 C   0  0
   20.9550  -11.2780    0.0000 C   0  0
   20.9550  -10.4530    0.0000 C   0  0
   20.2400  -10.0400    0.0000 C   0  0
   20.2400   -9.2150    0.0000 C   0  0
   20.9550   -8.8030    0.0000 C   0  0
   21.6690   -9.2150    0.0000 C   0  0
   22.3840   -8.8030    0.0000 C   0  0
   23.0980   -9.2150    0.0000 C   0  0
   23.8130   -8.8030    0.0000 C   0  0
   24.5270   -9.2150    0.0000 C   0  0
   25.2420   -8.8030    0.0000 C   0  0
   25.9560   -9.2150    0.0000 C   0  0
   26.6710   -8.8030    0.0000 C   0  0
   27.3850   -9.2150    0.0000 C   0  0
   27.3850  -10.0400    0.0000 O   0  0
   40.2460   -9.2150    0.0000 C   0  0
   39.5310   -8.8030    0.0000 C   0  0
   38.8170   -9.2150    0.0000 C   0  0
   38.1020   -8.8030    0.0000 C   0  0
   37.3880   -9.2150    0.0000 C   0  0
   36.6730   -8.8030    0.0000 C   0  0
   35.9590   -9.2150    0.0000 C   0  0
   35.2440   -8.8030    0.0000 C   0  0
   34.5300   -9.2150    0.0000 C   0  0
   33.8150   -8.8030    0.0000 C   0  0
   33.1010   -9.2150    0.0000 C   0  0
   32.3860   -8.8030    0.0000 C   0  0
   31.6720   -9.2150    0.0000 C   0  0
   30.9570   -8.8030    0.0000 C   0  0
   30.9570   -7.9780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/14:0/0:0)

> <Source_Id>
HMDB07414

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14099

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   28.2290   -2.9880    0.0000 C   0  0
   28.2290   -2.1630    0.0000 C   0  0  1  0  0  0
   27.5140   -1.7510    0.0000 C   0  0
   28.9430   -3.4010    0.0000 O   0  0
   26.8000   -2.1630    0.0000 O   0  0
   28.9430   -1.7510    0.0000 O   0  0
   21.0840   -4.6380    0.0000 C   0  0
   20.3700   -4.2260    0.0000 C   0  0
   19.6550   -4.6380    0.0000 C   0  0
   18.9410   -4.2260    0.0000 C   0  0
   18.2260   -4.6380    0.0000 C   0  0
   17.5120   -4.2260    0.0000 C   0  0
   17.5120   -3.4010    0.0000 C   0  0
   18.2260   -2.9880    0.0000 C   0  0
   18.2260   -2.1630    0.0000 C   0  0
   18.9410   -1.7510    0.0000 C   0  0
   19.6550   -2.1630    0.0000 C   0  0
   20.3700   -1.7510    0.0000 C   0  0
   21.0840   -2.1630    0.0000 C   0  0
   21.7990   -1.7510    0.0000 C   0  0
   22.5130   -2.1630    0.0000 C   0  0
   23.2280   -1.7510    0.0000 C   0  0
   23.9420   -2.1630    0.0000 C   0  0
   24.6560   -1.7510    0.0000 C   0  0
   25.3710   -2.1630    0.0000 C   0  0
   26.0850   -1.7510    0.0000 C   0  0
   26.0850   -0.9260    0.0000 O   0  0
   34.6590    0.7240    0.0000 C   0  0
   35.3740    0.3120    0.0000 C   0  0
   35.3740   -0.5130    0.0000 C   0  0
   36.0880   -0.9260    0.0000 C   0  0
   36.0880   -1.7510    0.0000 C   0  0
   35.3740   -2.1630    0.0000 C   0  0
   34.6590   -1.7510    0.0000 C   0  0
   33.9450   -2.1630    0.0000 C   0  0
   33.2300   -1.7510    0.0000 C   0  0
   32.5160   -2.1630    0.0000 C   0  0
   31.8010   -1.7510    0.0000 C   0  0
   31.0870   -2.1630    0.0000 C   0  0
   30.3720   -1.7510    0.0000 C   0  0
   29.6580   -2.1630    0.0000 C   0  0
   29.6580   -2.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07415

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14100

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   28.6530   -2.8820    0.0000 C   0  0
   28.6530   -2.0570    0.0000 C   0  0  1  0  0  0
   27.9390   -1.6440    0.0000 C   0  0
   29.3680   -3.2940    0.0000 O   0  0
   27.2240   -2.0570    0.0000 O   0  0
   29.3680   -1.6440    0.0000 O   0  0
   21.5090   -4.5320    0.0000 C   0  0
   20.7940   -4.1190    0.0000 C   0  0
   20.0800   -4.5320    0.0000 C   0  0
   19.3650   -4.1190    0.0000 C   0  0
   18.6510   -4.5320    0.0000 C   0  0
   17.9360   -4.1190    0.0000 C   0  0
   17.9360   -3.2940    0.0000 C   0  0
   18.6510   -2.8820    0.0000 C   0  0
   18.6510   -2.0570    0.0000 C   0  0
   19.3650   -1.6440    0.0000 C   0  0
   20.0800   -2.0570    0.0000 C   0  0
   20.7940   -1.6440    0.0000 C   0  0
   21.5090   -2.0570    0.0000 C   0  0
   22.2230   -1.6440    0.0000 C   0  0
   22.9380   -2.0570    0.0000 C   0  0
   23.6520   -1.6440    0.0000 C   0  0
   24.3660   -2.0570    0.0000 C   0  0
   25.0810   -1.6440    0.0000 C   0  0
   25.7950   -2.0570    0.0000 C   0  0
   26.5100   -1.6440    0.0000 C   0  0
   26.5100   -0.8190    0.0000 O   0  0
   40.0850   -2.0570    0.0000 C   0  0
   39.3700   -1.6440    0.0000 C   0  0
   38.6560   -2.0570    0.0000 C   0  0
   37.9410   -1.6440    0.0000 C   0  0
   37.2270   -2.0570    0.0000 C   0  0
   36.5120   -1.6440    0.0000 C   0  0
   35.7980   -2.0570    0.0000 C   0  0
   35.0840   -1.6440    0.0000 C   0  0
   34.3690   -2.0570    0.0000 C   0  0
   33.6550   -1.6440    0.0000 C   0  0
   32.9400   -2.0570    0.0000 C   0  0
   32.2260   -1.6440    0.0000 C   0  0
   31.5110   -2.0570    0.0000 C   0  0
   30.7970   -1.6440    0.0000 C   0  0
   30.0820   -2.0570    0.0000 C   0  0
   30.0820   -2.8820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/15:0/0:0)

> <Source_Id>
HMDB07416

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14101

> <Molecular_Formula>
C38H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   29.7900   -8.2750    0.0000 C   0  0
   29.7900   -9.1000    0.0000 C   0  0  1  0  0  0
   29.0760   -9.5130    0.0000 C   0  0
   30.5050   -7.8630    0.0000 O   0  0
   28.3610   -9.1000    0.0000 O   0  0
   30.5050   -9.5130    0.0000 O   0  0
   24.0740  -14.0500    0.0000 C   0  0
   24.0740  -13.2250    0.0000 C   0  0
   23.3600  -12.8130    0.0000 C   0  0
   23.3600  -11.9880    0.0000 C   0  0
   22.6460  -11.5750    0.0000 C   0  0
   21.9310  -11.9880    0.0000 C   0  0
   21.2170  -11.5750    0.0000 C   0  0
   21.2170  -10.7500    0.0000 C   0  0
   20.5020  -10.3380    0.0000 C   0  0
   20.5020   -9.5130    0.0000 C   0  0
   21.2170   -9.1000    0.0000 C   0  0
   21.9310   -9.5130    0.0000 C   0  0
   22.6460   -9.1000    0.0000 C   0  0
   23.3600   -9.5130    0.0000 C   0  0
   24.0740   -9.1000    0.0000 C   0  0
   24.7890   -9.5130    0.0000 C   0  0
   25.5040   -9.1000    0.0000 C   0  0
   26.2180   -9.5130    0.0000 C   0  0
   26.9320   -9.1000    0.0000 C   0  0
   27.6470   -9.5130    0.0000 C   0  0
   27.6470  -10.3380    0.0000 O   0  0
   41.9360   -9.5130    0.0000 C   0  0
   41.2220   -9.1000    0.0000 C   0  0
   40.5070   -9.5130    0.0000 C   0  0
   39.7930   -9.1000    0.0000 C   0  0
   39.0780   -9.5130    0.0000 C   0  0
   38.3640   -9.1000    0.0000 C   0  0
   37.6500   -9.5130    0.0000 C   0  0
   36.9350   -9.1000    0.0000 C   0  0
   36.2200   -9.5130    0.0000 C   0  0
   35.5060   -9.1000    0.0000 C   0  0
   34.7920   -9.5130    0.0000 C   0  0
   34.0770   -9.1000    0.0000 C   0  0
   33.3630   -9.5130    0.0000 C   0  0
   32.6480   -9.1000    0.0000 C   0  0
   31.9340   -9.5130    0.0000 C   0  0
   31.2190   -9.1000    0.0000 C   0  0
   31.2190   -8.2750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/16:0/0:0)

> <Source_Id>
HMDB07417

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14102

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   28.1960   -2.6940    0.0000 C   0  0
   28.1960   -1.8690    0.0000 C   0  0  1  0  0  0
   27.4810   -1.4570    0.0000 C   0  0
   28.9100   -3.1070    0.0000 O   0  0
   26.7670   -1.8690    0.0000 O   0  0
   28.9100   -1.4570    0.0000 O   0  0
   21.0510   -4.3440    0.0000 C   0  0
   20.3370   -3.9320    0.0000 C   0  0
   19.6220   -4.3440    0.0000 C   0  0
   18.9080   -3.9320    0.0000 C   0  0
   18.1930   -4.3440    0.0000 C   0  0
   17.4790   -3.9320    0.0000 C   0  0
   17.4790   -3.1070    0.0000 C   0  0
   18.1930   -2.6940    0.0000 C   0  0
   18.1930   -1.8690    0.0000 C   0  0
   18.9080   -1.4570    0.0000 C   0  0
   19.6220   -1.8690    0.0000 C   0  0
   20.3370   -1.4570    0.0000 C   0  0
   21.0510   -1.8690    0.0000 C   0  0
   21.7660   -1.4570    0.0000 C   0  0
   22.4800   -1.8690    0.0000 C   0  0
   23.1940   -1.4570    0.0000 C   0  0
   23.9090   -1.8690    0.0000 C   0  0
   24.6240   -1.4570    0.0000 C   0  0
   25.3380   -1.8690    0.0000 C   0  0
   26.0520   -1.4570    0.0000 C   0  0
   26.0520   -0.6320    0.0000 O   0  0
   33.9120    2.2560    0.0000 C   0  0
   34.6260    1.8430    0.0000 C   0  0
   34.6260    1.0180    0.0000 C   0  0
   35.3400    0.6060    0.0000 C   0  0
   35.3400   -0.2190    0.0000 C   0  0
   36.0550   -0.6320    0.0000 C   0  0
   36.0550   -1.4570    0.0000 C   0  0
   35.3400   -1.8690    0.0000 C   0  0
   34.6260   -1.4570    0.0000 C   0  0
   33.9120   -1.8690    0.0000 C   0  0
   33.1970   -1.4570    0.0000 C   0  0
   32.4830   -1.8690    0.0000 C   0  0
   31.7680   -1.4570    0.0000 C   0  0
   31.0540   -1.8690    0.0000 C   0  0
   30.3390   -1.4570    0.0000 C   0  0
   29.6250   -1.8690    0.0000 C   0  0
   29.6250   -2.6940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07418

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14103

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   30.0220   -8.5780    0.0000 C   0  0
   30.0220   -9.4030    0.0000 C   0  0  1  0  0  0
   29.3070   -9.8150    0.0000 C   0  0
   30.7360   -8.1650    0.0000 O   0  0
   28.5930   -9.4030    0.0000 O   0  0
   30.7360   -9.8150    0.0000 O   0  0
   24.3060  -14.3530    0.0000 C   0  0
   24.3060  -13.5280    0.0000 C   0  0
   23.5910  -13.1150    0.0000 C   0  0
   23.5910  -12.2900    0.0000 C   0  0
   22.8770  -11.8780    0.0000 C   0  0
   22.1620  -12.2900    0.0000 C   0  0
   21.4480  -11.8780    0.0000 C   0  0
   21.4480  -11.0530    0.0000 C   0  0
   20.7340  -10.6400    0.0000 C   0  0
   20.7340   -9.8150    0.0000 C   0  0
   21.4480   -9.4030    0.0000 C   0  0
   22.1620   -9.8150    0.0000 C   0  0
   22.8770   -9.4030    0.0000 C   0  0
   23.5910   -9.8150    0.0000 C   0  0
   24.3060   -9.4030    0.0000 C   0  0
   25.0200   -9.8150    0.0000 C   0  0
   25.7350   -9.4030    0.0000 C   0  0
   26.4490   -9.8150    0.0000 C   0  0
   27.1640   -9.4030    0.0000 C   0  0
   27.8780   -9.8150    0.0000 C   0  0
   27.8780  -10.6400    0.0000 O   0  0
   43.5970   -9.8150    0.0000 C   0  0
   42.8820   -9.4030    0.0000 C   0  0
   42.1680   -9.8150    0.0000 C   0  0
   41.4530   -9.4030    0.0000 C   0  0
   40.7390   -9.8150    0.0000 C   0  0
   40.0240   -9.4030    0.0000 C   0  0
   39.3100   -9.8150    0.0000 C   0  0
   38.5950   -9.4030    0.0000 C   0  0
   37.8810   -9.8150    0.0000 C   0  0
   37.1660   -9.4030    0.0000 C   0  0
   36.4520   -9.8150    0.0000 C   0  0
   35.7370   -9.4030    0.0000 C   0  0
   35.0230   -9.8150    0.0000 C   0  0
   34.3080   -9.4030    0.0000 C   0  0
   33.5940   -9.8150    0.0000 C   0  0
   32.8800   -9.4030    0.0000 C   0  0
   32.1650   -9.8150    0.0000 C   0  0
   31.4510   -9.4030    0.0000 C   0  0
   31.4510   -8.5780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:0/0:0)

> <Source_Id>
HMDB07419

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14104

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.4470   -2.4100    0.0000 C   0  0
   28.4470   -1.5850    0.0000 C   0  0  1  0  0  0
   27.7330   -1.1720    0.0000 C   0  0
   29.1620   -2.8220    0.0000 O   0  0
   27.0180   -1.5850    0.0000 O   0  0
   29.1620   -1.1720    0.0000 O   0  0
   21.3020   -4.0600    0.0000 C   0  0
   20.5880   -3.6470    0.0000 C   0  0
   19.8730   -4.0600    0.0000 C   0  0
   19.1590   -3.6470    0.0000 C   0  0
   18.4440   -4.0600    0.0000 C   0  0
   17.7300   -3.6470    0.0000 C   0  0
   17.7300   -2.8220    0.0000 C   0  0
   18.4440   -2.4100    0.0000 C   0  0
   18.4440   -1.5850    0.0000 C   0  0
   19.1590   -1.1720    0.0000 C   0  0
   19.8730   -1.5850    0.0000 C   0  0
   20.5880   -1.1720    0.0000 C   0  0
   21.3020   -1.5850    0.0000 C   0  0
   22.0170   -1.1720    0.0000 C   0  0
   22.7310   -1.5850    0.0000 C   0  0
   23.4460   -1.1720    0.0000 C   0  0
   24.1600   -1.5850    0.0000 C   0  0
   24.8750   -1.1720    0.0000 C   0  0
   25.5890   -1.5850    0.0000 C   0  0
   26.3040   -1.1720    0.0000 C   0  0
   26.3040   -0.3470    0.0000 O   0  0
   35.5920    2.5400    0.0000 C   0  0
   36.3060    2.1280    0.0000 C   0  0
   36.3060    1.3030    0.0000 C   0  0
   37.0210    0.8900    0.0000 C   0  0
   37.0210    0.0650    0.0000 C   0  0
   37.7350   -0.3470    0.0000 C   0  0
   37.7350   -1.1720    0.0000 C   0  0
   37.0210   -1.5850    0.0000 C   0  0
   36.3060   -1.1720    0.0000 C   0  0
   35.5920   -1.5850    0.0000 C   0  0
   34.8770   -1.1720    0.0000 C   0  0
   34.1630   -1.5850    0.0000 C   0  0
   33.4480   -1.1720    0.0000 C   0  0
   32.7340   -1.5850    0.0000 C   0  0
   32.0190   -1.1720    0.0000 C   0  0
   31.3050   -1.5850    0.0000 C   0  0
   30.5900   -1.1720    0.0000 C   0  0
   29.8760   -1.5850    0.0000 C   0  0
   29.8760   -2.4100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07420

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14105

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.0520   -2.3940    0.0000 C   0  0
   28.0520   -1.5700    0.0000 C   0  0  1  0  0  0
   27.3380   -1.1570    0.0000 C   0  0
   28.7670   -2.8070    0.0000 O   0  0
   26.6230   -1.5700    0.0000 O   0  0
   28.7670   -1.1570    0.0000 O   0  0
   20.9070   -4.0440    0.0000 C   0  0
   20.1930   -3.6320    0.0000 C   0  0
   19.4780   -4.0440    0.0000 C   0  0
   18.7640   -3.6320    0.0000 C   0  0
   18.0500   -4.0440    0.0000 C   0  0
   17.3350   -3.6320    0.0000 C   0  0
   17.3350   -2.8070    0.0000 C   0  0
   18.0500   -2.3940    0.0000 C   0  0
   18.0500   -1.5700    0.0000 C   0  0
   18.7640   -1.1570    0.0000 C   0  0
   19.4780   -1.5700    0.0000 C   0  0
   20.1930   -1.1570    0.0000 C   0  0
   20.9070   -1.5700    0.0000 C   0  0
   21.6220   -1.1570    0.0000 C   0  0
   22.3360   -1.5700    0.0000 C   0  0
   23.0510   -1.1570    0.0000 C   0  0
   23.7650   -1.5700    0.0000 C   0  0
   24.4800   -1.1570    0.0000 C   0  0
   25.1940   -1.5700    0.0000 C   0  0
   25.9090   -1.1570    0.0000 C   0  0
   25.9090   -0.3320    0.0000 O   0  0
   33.0530    3.7930    0.0000 C   0  0
   33.7680    3.3800    0.0000 C   0  0
   33.7680    2.5560    0.0000 C   0  0
   34.4820    2.1430    0.0000 C   0  0
   34.4820    1.3180    0.0000 C   0  0
   35.1970    0.9060    0.0000 C   0  0
   35.1970    0.0800    0.0000 C   0  0
   35.9110   -0.3320    0.0000 C   0  0
   35.9110   -1.1570    0.0000 C   0  0
   35.1970   -1.5700    0.0000 C   0  0
   34.4820   -1.1570    0.0000 C   0  0
   33.7680   -1.5700    0.0000 C   0  0
   33.0530   -1.1570    0.0000 C   0  0
   32.3390   -1.5700    0.0000 C   0  0
   31.6240   -1.1570    0.0000 C   0  0
   30.9100   -1.5700    0.0000 C   0  0
   30.1960   -1.1570    0.0000 C   0  0
   29.4810   -1.5700    0.0000 C   0  0
   29.4810   -2.3940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14106

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.2360   -2.4700    0.0000 C   0  0
   28.2360   -1.6460    0.0000 C   0  0  1  0  0  0
   27.5220   -1.2330    0.0000 C   0  0
   28.9510   -2.8830    0.0000 O   0  0
   26.8080   -1.6460    0.0000 O   0  0
   28.9510   -1.2330    0.0000 O   0  0
   21.0920   -4.1200    0.0000 C   0  0
   20.3770   -3.7080    0.0000 C   0  0
   19.6630   -4.1200    0.0000 C   0  0
   18.9480   -3.7080    0.0000 C   0  0
   18.2340   -4.1200    0.0000 C   0  0
   17.5190   -3.7080    0.0000 C   0  0
   17.5190   -2.8830    0.0000 C   0  0
   18.2340   -2.4700    0.0000 C   0  0
   18.2340   -1.6460    0.0000 C   0  0
   18.9480   -1.2330    0.0000 C   0  0
   19.6630   -1.6460    0.0000 C   0  0
   20.3770   -1.2330    0.0000 C   0  0
   21.0920   -1.6460    0.0000 C   0  0
   21.8060   -1.2330    0.0000 C   0  0
   22.5210   -1.6460    0.0000 C   0  0
   23.2350   -1.2330    0.0000 C   0  0
   23.9500   -1.6460    0.0000 C   0  0
   24.6640   -1.2330    0.0000 C   0  0
   25.3780   -1.6460    0.0000 C   0  0
   26.0930   -1.2330    0.0000 C   0  0
   26.0930   -0.4080    0.0000 O   0  0
   33.2380    1.2420    0.0000 C   0  0
   33.9520    0.8300    0.0000 C   0  0
   34.6670    1.2420    0.0000 C   0  0
   35.3810    0.8300    0.0000 C   0  0
   36.0960    1.2420    0.0000 C   0  0
   36.8100    0.8300    0.0000 C   0  0
   36.8100    0.0040    0.0000 C   0  0
   36.0960   -0.4080    0.0000 C   0  0
   36.0960   -1.2330    0.0000 C   0  0
   35.3810   -1.6460    0.0000 C   0  0
   34.6670   -1.2330    0.0000 C   0  0
   33.9520   -1.6460    0.0000 C   0  0
   33.2380   -1.2330    0.0000 C   0  0
   32.5230   -1.6460    0.0000 C   0  0
   31.8090   -1.2330    0.0000 C   0  0
   31.0940   -1.6460    0.0000 C   0  0
   30.3800   -1.2330    0.0000 C   0  0
   29.6650   -1.6460    0.0000 C   0  0
   29.6650   -2.4700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07422

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14107

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   29.2580   -7.4900    0.0000 C   0  0
   29.2580   -8.3150    0.0000 C   0  0  1  0  0  0
   28.5440   -8.7270    0.0000 C   0  0
   29.9720   -7.0770    0.0000 O   0  0
   27.8290   -8.3150    0.0000 O   0  0
   29.9720   -8.7270    0.0000 O   0  0
   23.5420  -13.2650    0.0000 C   0  0
   23.5420  -12.4400    0.0000 C   0  0
   22.8280  -12.0270    0.0000 C   0  0
   22.8280  -11.2020    0.0000 C   0  0
   22.1130  -10.7900    0.0000 C   0  0
   21.3990  -11.2020    0.0000 C   0  0
   20.6840  -10.7900    0.0000 C   0  0
   20.6840   -9.9650    0.0000 C   0  0
   19.9700   -9.5520    0.0000 C   0  0
   19.9700   -8.7270    0.0000 C   0  0
   20.6840   -8.3150    0.0000 C   0  0
   21.3990   -8.7270    0.0000 C   0  0
   22.1130   -8.3150    0.0000 C   0  0
   22.8280   -8.7270    0.0000 C   0  0
   23.5420   -8.3150    0.0000 C   0  0
   24.2570   -8.7270    0.0000 C   0  0
   24.9710   -8.3150    0.0000 C   0  0
   25.6860   -8.7270    0.0000 C   0  0
   26.4000   -8.3150    0.0000 C   0  0
   27.1150   -8.7270    0.0000 C   0  0
   27.1150   -9.5520    0.0000 O   0  0
   32.1160   -7.4900    0.0000 C   0  0
   32.8300   -7.0770    0.0000 C   0  0
   32.8300   -6.2520    0.0000 C   0  0
   33.5450   -5.8400    0.0000 C   0  0
   33.5450   -5.0150    0.0000 C   0  0
   34.2590   -4.6020    0.0000 C   0  0
   34.9740   -5.0150    0.0000 C   0  0
   34.9740   -5.8400    0.0000 C   0  0
   35.6880   -6.2520    0.0000 C   0  0
   35.6880   -7.0770    0.0000 C   0  0
   34.9740   -7.4900    0.0000 C   0  0
   34.9740   -8.3150    0.0000 C   0  0
   34.2590   -8.7270    0.0000 C   0  0
   33.5450   -8.3150    0.0000 C   0  0
   32.8300   -8.7270    0.0000 C   0  0
   32.1160   -8.3150    0.0000 C   0  0
   31.4020   -8.7270    0.0000 C   0  0
   30.6870   -8.3150    0.0000 C   0  0
   30.6870   -7.4900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07423

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14108

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.2360   -2.3580    0.0000 C   0  0
   28.2360   -1.5330    0.0000 C   0  0  1  0  0  0
   27.5220   -1.1200    0.0000 C   0  0
   28.9510   -2.7700    0.0000 O   0  0
   26.8080   -1.5330    0.0000 O   0  0
   28.9510   -1.1200    0.0000 O   0  0
   21.0920   -4.0080    0.0000 C   0  0
   20.3770   -3.5950    0.0000 C   0  0
   19.6630   -4.0080    0.0000 C   0  0
   18.9480   -3.5950    0.0000 C   0  0
   18.2340   -4.0080    0.0000 C   0  0
   17.5190   -3.5950    0.0000 C   0  0
   17.5190   -2.7700    0.0000 C   0  0
   18.2340   -2.3580    0.0000 C   0  0
   18.2340   -1.5330    0.0000 C   0  0
   18.9480   -1.1200    0.0000 C   0  0
   19.6630   -1.5330    0.0000 C   0  0
   20.3770   -1.1200    0.0000 C   0  0
   21.0920   -1.5330    0.0000 C   0  0
   21.8060   -1.1200    0.0000 C   0  0
   22.5210   -1.5330    0.0000 C   0  0
   23.2350   -1.1200    0.0000 C   0  0
   23.9500   -1.5330    0.0000 C   0  0
   24.6640   -1.1200    0.0000 C   0  0
   25.3780   -1.5330    0.0000 C   0  0
   26.0930   -1.1200    0.0000 C   0  0
   26.0930   -0.2950    0.0000 O   0  0
   33.9520    2.5920    0.0000 C   0  0
   34.6670    2.1800    0.0000 C   0  0
   35.3810    2.5920    0.0000 C   0  0
   36.0960    2.1800    0.0000 C   0  0
   36.0960    1.3550    0.0000 C   0  0
   36.8100    0.9420    0.0000 C   0  0
   36.8100    0.1170    0.0000 C   0  0
   36.0960   -0.2950    0.0000 C   0  0
   36.0960   -1.1200    0.0000 C   0  0
   35.3810   -1.5330    0.0000 C   0  0
   34.6670   -1.1200    0.0000 C   0  0
   33.9520   -1.5330    0.0000 C   0  0
   33.2380   -1.1200    0.0000 C   0  0
   32.5230   -1.5330    0.0000 C   0  0
   31.8090   -1.1200    0.0000 C   0  0
   31.0940   -1.5330    0.0000 C   0  0
   30.3800   -1.1200    0.0000 C   0  0
   29.6650   -1.5330    0.0000 C   0  0
   29.6650   -2.3580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07424

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14109

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   29.2580   -7.3590    0.0000 C   0  0
   29.2580   -8.1840    0.0000 C   0  0  1  0  0  0
   28.5440   -8.5970    0.0000 C   0  0
   29.9720   -6.9470    0.0000 O   0  0
   27.8290   -8.1840    0.0000 O   0  0
   29.9720   -8.5970    0.0000 O   0  0
   23.5420  -13.1340    0.0000 C   0  0
   23.5420  -12.3090    0.0000 C   0  0
   22.8280  -11.8970    0.0000 C   0  0
   22.8280  -11.0720    0.0000 C   0  0
   22.1130  -10.6590    0.0000 C   0  0
   21.3990  -11.0720    0.0000 C   0  0
   20.6840  -10.6590    0.0000 C   0  0
   20.6840   -9.8340    0.0000 C   0  0
   19.9700   -9.4220    0.0000 C   0  0
   19.9700   -8.5970    0.0000 C   0  0
   20.6840   -8.1840    0.0000 C   0  0
   21.3990   -8.5970    0.0000 C   0  0
   22.1130   -8.1840    0.0000 C   0  0
   22.8280   -8.5970    0.0000 C   0  0
   23.5420   -8.1840    0.0000 C   0  0
   24.2570   -8.5970    0.0000 C   0  0
   24.9710   -8.1840    0.0000 C   0  0
   25.6860   -8.5970    0.0000 C   0  0
   26.4000   -8.1840    0.0000 C   0  0
   27.1150   -8.5970    0.0000 C   0  0
   27.1150   -9.4220    0.0000 O   0  0
   31.4020   -6.1220    0.0000 C   0  0
   32.1160   -5.7090    0.0000 C   0  0
   32.1160   -4.8840    0.0000 C   0  0
   32.8300   -4.4720    0.0000 C   0  0
   33.5450   -4.8840    0.0000 C   0  0
   34.2590   -4.4720    0.0000 C   0  0
   34.9740   -4.8840    0.0000 C   0  0
   34.9740   -5.7090    0.0000 C   0  0
   35.6880   -6.1220    0.0000 C   0  0
   35.6880   -6.9470    0.0000 C   0  0
   34.9740   -7.3590    0.0000 C   0  0
   34.9740   -8.1840    0.0000 C   0  0
   34.2590   -8.5970    0.0000 C   0  0
   33.5450   -8.1840    0.0000 C   0  0
   32.8300   -8.5970    0.0000 C   0  0
   32.1160   -8.1840    0.0000 C   0  0
   31.4020   -8.5970    0.0000 C   0  0
   30.6870   -8.1840    0.0000 C   0  0
   30.6870   -7.3590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07425

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14110

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   30.2260   -8.8850    0.0000 C   0  0
   30.2260   -9.7100    0.0000 C   0  0  1  0  0  0
   29.5120  -10.1220    0.0000 C   0  0
   30.9410   -8.4720    0.0000 O   0  0
   28.7970   -9.7100    0.0000 O   0  0
   30.9410  -10.1220    0.0000 O   0  0
   24.5100  -14.6600    0.0000 C   0  0
   24.5100  -13.8350    0.0000 C   0  0
   23.7960  -13.4220    0.0000 C   0  0
   23.7960  -12.5970    0.0000 C   0  0
   23.0820  -12.1850    0.0000 C   0  0
   22.3670  -12.5970    0.0000 C   0  0
   21.6530  -12.1850    0.0000 C   0  0
   21.6530  -11.3600    0.0000 C   0  0
   20.9380  -10.9470    0.0000 C   0  0
   20.9380  -10.1220    0.0000 C   0  0
   21.6530   -9.7100    0.0000 C   0  0
   22.3670  -10.1220    0.0000 C   0  0
   23.0820   -9.7100    0.0000 C   0  0
   23.7960  -10.1220    0.0000 C   0  0
   24.5100   -9.7100    0.0000 C   0  0
   25.2250  -10.1220    0.0000 C   0  0
   25.9390   -9.7100    0.0000 C   0  0
   26.6540  -10.1220    0.0000 C   0  0
   27.3680   -9.7100    0.0000 C   0  0
   28.0830  -10.1220    0.0000 C   0  0
   28.0830  -10.9470    0.0000 O   0  0
   45.2300  -10.1220    0.0000 C   0  0
   44.5160   -9.7100    0.0000 C   0  0
   43.8010  -10.1220    0.0000 C   0  0
   43.0870   -9.7100    0.0000 C   0  0
   42.3720  -10.1220    0.0000 C   0  0
   41.6580   -9.7100    0.0000 C   0  0
   40.9430  -10.1220    0.0000 C   0  0
   40.2290   -9.7100    0.0000 C   0  0
   39.5140  -10.1220    0.0000 C   0  0
   38.8000   -9.7100    0.0000 C   0  0
   38.0850  -10.1220    0.0000 C   0  0
   37.3710   -9.7100    0.0000 C   0  0
   36.6560  -10.1220    0.0000 C   0  0
   35.9420   -9.7100    0.0000 C   0  0
   35.2280  -10.1220    0.0000 C   0  0
   34.5130   -9.7100    0.0000 C   0  0
   33.7990  -10.1220    0.0000 C   0  0
   33.0840   -9.7100    0.0000 C   0  0
   32.3700  -10.1220    0.0000 C   0  0
   31.6550   -9.7100    0.0000 C   0  0
   31.6550   -8.8850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:0/0:0)

> <Source_Id>
HMDB07426

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14111

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.2910   -2.1050    0.0000 C   0  0
   28.2910   -1.2800    0.0000 C   0  0  1  0  0  0
   27.5770   -0.8670    0.0000 C   0  0
   29.0060   -2.5170    0.0000 O   0  0
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   29.0060   -0.8670    0.0000 O   0  0
   21.1460   -3.7550    0.0000 C   0  0
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   19.7180   -1.2800    0.0000 C   0  0
   20.4320   -0.8670    0.0000 C   0  0
   21.1460   -1.2800    0.0000 C   0  0
   21.8610   -0.8670    0.0000 C   0  0
   22.5750   -1.2800    0.0000 C   0  0
   23.2900   -0.8670    0.0000 C   0  0
   24.0040   -1.2800    0.0000 C   0  0
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   25.4330   -1.2800    0.0000 C   0  0
   26.1480   -0.8670    0.0000 C   0  0
   26.1480   -0.0420    0.0000 O   0  0
   34.7210    4.0830    0.0000 C   0  0
   35.4360    3.6700    0.0000 C   0  0
   35.4360    2.8450    0.0000 C   0  0
   36.1500    2.4330    0.0000 C   0  0
   36.1500    1.6080    0.0000 C   0  0
   36.8650    1.1950    0.0000 C   0  0
   36.8650    0.3700    0.0000 C   0  0
   37.5790   -0.0420    0.0000 C   0  0
   37.5790   -0.8670    0.0000 C   0  0
   36.8650   -1.2800    0.0000 C   0  0
   36.1500   -0.8670    0.0000 C   0  0
   35.4360   -1.2800    0.0000 C   0  0
   34.7210   -0.8670    0.0000 C   0  0
   34.0070   -1.2800    0.0000 C   0  0
   33.2920   -0.8670    0.0000 C   0  0
   32.5780   -1.2800    0.0000 C   0  0
   31.8640   -0.8670    0.0000 C   0  0
   31.1490   -1.2800    0.0000 C   0  0
   30.4340   -0.8670    0.0000 C   0  0
   29.7200   -1.2800    0.0000 C   0  0
   29.7200   -2.1050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07427

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14112

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.4680   -2.1780    0.0000 C   0  0
   28.4680   -1.3530    0.0000 C   0  0  1  0  0  0
   27.7530   -0.9400    0.0000 C   0  0
   29.1820   -2.5900    0.0000 O   0  0
   27.0390   -1.3530    0.0000 O   0  0
   29.1820   -0.9400    0.0000 O   0  0
   21.3230   -3.8280    0.0000 C   0  0
   20.6090   -3.4150    0.0000 C   0  0
   19.8940   -3.8280    0.0000 C   0  0
   19.1800   -3.4150    0.0000 C   0  0
   18.4650   -3.8280    0.0000 C   0  0
   17.7510   -3.4150    0.0000 C   0  0
   17.7510   -2.5900    0.0000 C   0  0
   18.4650   -2.1780    0.0000 C   0  0
   18.4650   -1.3530    0.0000 C   0  0
   19.1800   -0.9400    0.0000 C   0  0
   19.8940   -1.3530    0.0000 C   0  0
   20.6090   -0.9400    0.0000 C   0  0
   21.3230   -1.3530    0.0000 C   0  0
   22.0380   -0.9400    0.0000 C   0  0
   22.7520   -1.3530    0.0000 C   0  0
   23.4670   -0.9400    0.0000 C   0  0
   24.1810   -1.3530    0.0000 C   0  0
   24.8960   -0.9400    0.0000 C   0  0
   25.6100   -1.3530    0.0000 C   0  0
   26.3240   -0.9400    0.0000 C   0  0
   26.3240   -0.1150    0.0000 O   0  0
   34.8980    1.5350    0.0000 C   0  0
   35.6130    1.1220    0.0000 C   0  0
   36.3270    1.5350    0.0000 C   0  0
   37.0420    1.1220    0.0000 C   0  0
   37.7560    1.5350    0.0000 C   0  0
   38.4700    1.1220    0.0000 C   0  0
   38.4700    0.2970    0.0000 C   0  0
   37.7560   -0.1150    0.0000 C   0  0
   37.7560   -0.9400    0.0000 C   0  0
   37.0420   -1.3530    0.0000 C   0  0
   36.3270   -0.9400    0.0000 C   0  0
   35.6130   -1.3530    0.0000 C   0  0
   34.8980   -0.9400    0.0000 C   0  0
   34.1840   -1.3530    0.0000 C   0  0
   33.4690   -0.9400    0.0000 C   0  0
   32.7550   -1.3530    0.0000 C   0  0
   32.0400   -0.9400    0.0000 C   0  0
   31.3260   -1.3530    0.0000 C   0  0
   30.6110   -0.9400    0.0000 C   0  0
   29.8970   -1.3530    0.0000 C   0  0
   29.8970   -2.1780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:2(11Z,14Z)/0:0)
LMGL02010163

> <Source_Id>
HMDB07428
LMGL02010163

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14113

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.8770   -2.1130    0.0000 C   0  0
   26.8770   -1.2880    0.0000 C   0  0  1  0  0  0
   26.1620   -0.8760    0.0000 C   0  0
   27.5910   -2.5260    0.0000 O   0  0
   25.4480   -1.2880    0.0000 O   0  0
   27.5910   -0.8760    0.0000 O   0  0
   19.7320   -3.7630    0.0000 C   0  0
   19.0180   -3.3510    0.0000 C   0  0
   18.3030   -3.7630    0.0000 C   0  0
   17.5890   -3.3510    0.0000 C   0  0
   16.8740   -3.7630    0.0000 C   0  0
   16.1600   -3.3510    0.0000 C   0  0
   16.1600   -2.5260    0.0000 C   0  0
   16.8740   -2.1130    0.0000 C   0  0
   16.8740   -1.2880    0.0000 C   0  0
   17.5890   -0.8760    0.0000 C   0  0
   18.3030   -1.2880    0.0000 C   0  0
   19.0180   -0.8760    0.0000 C   0  0
   19.7320   -1.2880    0.0000 C   0  0
   20.4470   -0.8760    0.0000 C   0  0
   21.1610   -1.2880    0.0000 C   0  0
   21.8760   -0.8760    0.0000 C   0  0
   22.5900   -1.2880    0.0000 C   0  0
   23.3040   -0.8760    0.0000 C   0  0
   24.0190   -1.2880    0.0000 C   0  0
   24.7330   -0.8760    0.0000 C   0  0
   24.7330   -0.0510    0.0000 O   0  0
   27.5910    6.5490    0.0000 C   0  0
   28.3060    6.1370    0.0000 C   0  0
   28.3060    5.3120    0.0000 C   0  0
   29.0200    4.8990    0.0000 C   0  0
   29.0200    4.0740    0.0000 C   0  0
   29.7350    3.6620    0.0000 C   0  0
   29.7350    2.8370    0.0000 C   0  0
   30.4490    2.4240    0.0000 C   0  0
   31.1640    2.8370    0.0000 C   0  0
   31.8780    2.4240    0.0000 C   0  0
   31.8780    1.5990    0.0000 C   0  0
   32.5930    1.1870    0.0000 C   0  0
   32.5930    0.3620    0.0000 C   0  0
   31.8780   -0.0510    0.0000 C   0  0
   31.8780   -0.8760    0.0000 C   0  0
   31.1640   -1.2880    0.0000 C   0  0
   30.4490   -0.8760    0.0000 C   0  0
   29.7350   -1.2880    0.0000 C   0  0
   29.0200   -0.8760    0.0000 C   0  0
   28.3060   -1.2880    0.0000 C   0  0
   28.3060   -2.1130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07429

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14114

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.4940   -7.8410    0.0000 C   0  0
   29.4940   -8.6660    0.0000 C   0  0  1  0  0  0
   28.7790   -9.0780    0.0000 C   0  0
   30.2080   -7.4280    0.0000 O   0  0
   28.0650   -8.6660    0.0000 O   0  0
   30.2080   -9.0780    0.0000 O   0  0
   23.7780  -13.6160    0.0000 C   0  0
   23.7780  -12.7910    0.0000 C   0  0
   23.0640  -12.3780    0.0000 C   0  0
   23.0640  -11.5530    0.0000 C   0  0
   22.3490  -11.1410    0.0000 C   0  0
   21.6350  -11.5530    0.0000 C   0  0
   20.9200  -11.1410    0.0000 C   0  0
   20.9200  -10.3160    0.0000 C   0  0
   20.2060   -9.9030    0.0000 C   0  0
   20.2060   -9.0780    0.0000 C   0  0
   20.9200   -8.6660    0.0000 C   0  0
   21.6350   -9.0780    0.0000 C   0  0
   22.3490   -8.6660    0.0000 C   0  0
   23.0640   -9.0780    0.0000 C   0  0
   23.7780   -8.6660    0.0000 C   0  0
   24.4930   -9.0780    0.0000 C   0  0
   25.2070   -8.6660    0.0000 C   0  0
   25.9220   -9.0780    0.0000 C   0  0
   26.6360   -8.6660    0.0000 C   0  0
   27.3500   -9.0780    0.0000 C   0  0
   27.3500   -9.9030    0.0000 O   0  0
   33.7810   -7.8410    0.0000 C   0  0
   34.4950   -7.4280    0.0000 C   0  0
   34.4950   -6.6030    0.0000 C   0  0
   35.2100   -6.1910    0.0000 C   0  0
   35.2100   -5.3660    0.0000 C   0  0
   35.9240   -4.9530    0.0000 C   0  0
   36.6390   -5.3660    0.0000 C   0  0
   36.6390   -6.1910    0.0000 C   0  0
   37.3530   -6.6030    0.0000 C   0  0
   37.3530   -7.4280    0.0000 C   0  0
   36.6390   -7.8410    0.0000 C   0  0
   36.6390   -8.6660    0.0000 C   0  0
   35.9240   -9.0780    0.0000 C   0  0
   35.2100   -8.6660    0.0000 C   0  0
   34.4950   -9.0780    0.0000 C   0  0
   33.7810   -8.6660    0.0000 C   0  0
   33.0660   -9.0780    0.0000 C   0  0
   32.3520   -8.6660    0.0000 C   0  0
   31.6370   -9.0780    0.0000 C   0  0
   30.9230   -8.6660    0.0000 C   0  0
   30.9230   -7.8410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010175

> <Source_Id>
HMDB07430
LMGL02010175

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14115

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.2560   -2.4780    0.0000 C   0  0
   27.2560   -1.6530    0.0000 C   0  0  1  0  0  0
   26.5410   -1.2400    0.0000 C   0  0
   27.9700   -2.8900    0.0000 O   0  0
   25.8270   -1.6530    0.0000 O   0  0
   27.9700   -1.2400    0.0000 O   0  0
   20.1110   -4.1280    0.0000 C   0  0
   19.3960   -3.7150    0.0000 C   0  0
   18.6820   -4.1280    0.0000 C   0  0
   17.9680   -3.7150    0.0000 C   0  0
   17.2530   -4.1280    0.0000 C   0  0
   16.5390   -3.7150    0.0000 C   0  0
   16.5390   -2.8900    0.0000 C   0  0
   17.2530   -2.4780    0.0000 C   0  0
   17.2530   -1.6530    0.0000 C   0  0
   17.9680   -1.2400    0.0000 C   0  0
   18.6820   -1.6530    0.0000 C   0  0
   19.3960   -1.2400    0.0000 C   0  0
   20.1110   -1.6530    0.0000 C   0  0
   20.8250   -1.2400    0.0000 C   0  0
   21.5400   -1.6530    0.0000 C   0  0
   22.2540   -1.2400    0.0000 C   0  0
   22.9690   -1.6530    0.0000 C   0  0
   23.6830   -1.2400    0.0000 C   0  0
   24.3980   -1.6530    0.0000 C   0  0
   25.1120   -1.2400    0.0000 C   0  0
   25.1120   -0.4150    0.0000 O   0  0
   31.5420   -0.0030    0.0000 C   0  0
   30.8280   -0.4150    0.0000 C   0  0
   30.1140   -0.0030    0.0000 C   0  0
   30.1140    0.8220    0.0000 C   0  0
   29.3990    1.2350    0.0000 C   0  0
   29.3990    2.0600    0.0000 C   0  0
   30.1140    2.4720    0.0000 C   0  0
   30.8280    2.0600    0.0000 C   0  0
   31.5420    2.4720    0.0000 C   0  0
   32.2570    2.0600    0.0000 C   0  0
   32.2570    1.2350    0.0000 C   0  0
   32.9710    0.8220    0.0000 C   0  0
   32.9710   -0.0030    0.0000 C   0  0
   32.2570   -0.4150    0.0000 C   0  0
   32.2570   -1.2400    0.0000 C   0  0
   31.5420   -1.6530    0.0000 C   0  0
   30.8280   -1.2400    0.0000 C   0  0
   30.1140   -1.6530    0.0000 C   0  0
   29.3990   -1.2400    0.0000 C   0  0
   28.6850   -1.6530    0.0000 C   0  0
   28.6850   -2.4780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010187

> <Source_Id>
HMDB07431
LMGL02010187

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14116

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.4940   -7.7160    0.0000 C   0  0
   29.4940   -8.5410    0.0000 C   0  0  1  0  0  0
   28.7790   -8.9530    0.0000 C   0  0
   30.2080   -7.3030    0.0000 O   0  0
   28.0650   -8.5410    0.0000 O   0  0
   30.2080   -8.9530    0.0000 O   0  0
   23.7780  -13.4910    0.0000 C   0  0
   23.7780  -12.6660    0.0000 C   0  0
   23.0640  -12.2530    0.0000 C   0  0
   23.0640  -11.4280    0.0000 C   0  0
   22.3490  -11.0160    0.0000 C   0  0
   21.6350  -11.4280    0.0000 C   0  0
   20.9200  -11.0160    0.0000 C   0  0
   20.9200  -10.1910    0.0000 C   0  0
   20.2060   -9.7780    0.0000 C   0  0
   20.2060   -8.9530    0.0000 C   0  0
   20.9200   -8.5410    0.0000 C   0  0
   21.6350   -8.9530    0.0000 C   0  0
   22.3490   -8.5410    0.0000 C   0  0
   23.0640   -8.9530    0.0000 C   0  0
   23.7780   -8.5410    0.0000 C   0  0
   24.4930   -8.9530    0.0000 C   0  0
   25.2070   -8.5410    0.0000 C   0  0
   25.9220   -8.9530    0.0000 C   0  0
   26.6360   -8.5410    0.0000 C   0  0
   27.3500   -8.9530    0.0000 C   0  0
   27.3500   -9.7780    0.0000 O   0  0
   33.0660   -6.4780    0.0000 C   0  0
   33.7810   -6.0660    0.0000 C   0  0
   33.7810   -5.2410    0.0000 C   0  0
   34.4950   -4.8280    0.0000 C   0  0
   35.2100   -5.2410    0.0000 C   0  0
   35.9240   -4.8280    0.0000 C   0  0
   36.6390   -5.2410    0.0000 C   0  0
   36.6390   -6.0660    0.0000 C   0  0
   37.3530   -6.4780    0.0000 C   0  0
   37.3530   -7.3030    0.0000 C   0  0
   36.6390   -7.7160    0.0000 C   0  0
   36.6390   -8.5410    0.0000 C   0  0
   35.9240   -8.9530    0.0000 C   0  0
   35.2100   -8.5410    0.0000 C   0  0
   34.4950   -8.9530    0.0000 C   0  0
   33.7810   -8.5410    0.0000 C   0  0
   33.0660   -8.9530    0.0000 C   0  0
   32.3520   -8.5410    0.0000 C   0  0
   31.6370   -8.9530    0.0000 C   0  0
   30.9230   -8.5410    0.0000 C   0  0
   30.9230   -7.7160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07432

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14117

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.1550   -2.5440    0.0000 C   0  0
   27.1550   -1.7200    0.0000 C   0  0  1  0  0  0
   26.4400   -1.3070    0.0000 C   0  0
   27.8690   -2.9570    0.0000 O   0  0
   25.7260   -1.7200    0.0000 O   0  0
   27.8690   -1.3070    0.0000 O   0  0
   20.0100   -4.1940    0.0000 C   0  0
   19.2960   -3.7820    0.0000 C   0  0
   18.5810   -4.1940    0.0000 C   0  0
   17.8660   -3.7820    0.0000 C   0  0
   17.1520   -4.1940    0.0000 C   0  0
   16.4380   -3.7820    0.0000 C   0  0
   16.4380   -2.9570    0.0000 C   0  0
   17.1520   -2.5440    0.0000 C   0  0
   17.1520   -1.7200    0.0000 C   0  0
   17.8660   -1.3070    0.0000 C   0  0
   18.5810   -1.7200    0.0000 C   0  0
   19.2960   -1.3070    0.0000 C   0  0
   20.0100   -1.7200    0.0000 C   0  0
   20.7240   -1.3070    0.0000 C   0  0
   21.4390   -1.7200    0.0000 C   0  0
   22.1530   -1.3070    0.0000 C   0  0
   22.8680   -1.7200    0.0000 C   0  0
   23.5820   -1.3070    0.0000 C   0  0
   24.2970   -1.7200    0.0000 C   0  0
   25.0110   -1.3070    0.0000 C   0  0
   25.0110   -0.4820    0.0000 O   0  0
   30.0120   -0.0700    0.0000 C   0  0
   29.2980   -0.4820    0.0000 C   0  0
   28.5840   -0.0700    0.0000 C   0  0
   28.5840    0.7560    0.0000 C   0  0
   29.2980    1.1680    0.0000 C   0  0
   29.2980    1.9930    0.0000 C   0  0
   30.0120    2.4060    0.0000 C   0  0
   30.7270    1.9930    0.0000 C   0  0
   31.4420    2.4060    0.0000 C   0  0
   32.1560    1.9930    0.0000 C   0  0
   32.1560    1.1680    0.0000 C   0  0
   32.8700    0.7560    0.0000 C   0  0
   32.8700   -0.0700    0.0000 C   0  0
   32.1560   -0.4820    0.0000 C   0  0
   32.1560   -1.3070    0.0000 C   0  0
   31.4420   -1.7200    0.0000 C   0  0
   30.7270   -1.3070    0.0000 C   0  0
   30.0120   -1.7200    0.0000 C   0  0
   29.2980   -1.3070    0.0000 C   0  0
   28.5840   -1.7200    0.0000 C   0  0
   28.5840   -2.5440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010198

> <Source_Id>
HMDB07433
LMGL02010198

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14118

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   30.4070   -9.1960    0.0000 C   0  0
   30.4070  -10.0200    0.0000 C   0  0  1  0  0  0
   29.6930  -10.4330    0.0000 C   0  0
   31.1220   -8.7830    0.0000 O   0  0
   28.9780  -10.0200    0.0000 O   0  0
   31.1220  -10.4330    0.0000 O   0  0
   24.6920  -14.9700    0.0000 C   0  0
   24.6920  -14.1460    0.0000 C   0  0
   23.9770  -13.7330    0.0000 C   0  0
   23.9770  -12.9080    0.0000 C   0  0
   23.2630  -12.4960    0.0000 C   0  0
   22.5480  -12.9080    0.0000 C   0  0
   21.8340  -12.4960    0.0000 C   0  0
   21.8340  -11.6700    0.0000 C   0  0
   21.1190  -11.2580    0.0000 C   0  0
   21.1190  -10.4330    0.0000 C   0  0
   21.8340  -10.0200    0.0000 C   0  0
   22.5480  -10.4330    0.0000 C   0  0
   23.2630  -10.0200    0.0000 C   0  0
   23.9770  -10.4330    0.0000 C   0  0
   24.6920  -10.0200    0.0000 C   0  0
   25.4060  -10.4330    0.0000 C   0  0
   26.1200  -10.0200    0.0000 C   0  0
   26.8350  -10.4330    0.0000 C   0  0
   27.5500  -10.0200    0.0000 C   0  0
   28.2640  -10.4330    0.0000 C   0  0
   28.2640  -11.2580    0.0000 O   0  0
   46.8400  -10.4330    0.0000 C   0  0
   46.1260  -10.0200    0.0000 C   0  0
   45.4110  -10.4330    0.0000 C   0  0
   44.6970  -10.0200    0.0000 C   0  0
   43.9820  -10.4330    0.0000 C   0  0
   43.2680  -10.0200    0.0000 C   0  0
   42.5530  -10.4330    0.0000 C   0  0
   41.8390  -10.0200    0.0000 C   0  0
   41.1240  -10.4330    0.0000 C   0  0
   40.4100  -10.0200    0.0000 C   0  0
   39.6960  -10.4330    0.0000 C   0  0
   38.9810  -10.0200    0.0000 C   0  0
   38.2660  -10.4330    0.0000 C   0  0
   37.5520  -10.0200    0.0000 C   0  0
   36.8380  -10.4330    0.0000 C   0  0
   36.1230  -10.0200    0.0000 C   0  0
   35.4090  -10.4330    0.0000 C   0  0
   34.6940  -10.0200    0.0000 C   0  0
   33.9800  -10.4330    0.0000 C   0  0
   33.2650  -10.0200    0.0000 C   0  0
   32.5510  -10.4330    0.0000 C   0  0
   31.8360  -10.0200    0.0000 C   0  0
   31.8360   -9.1960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:0/0:0)
LMGL02010219

> <Source_Id>
HMDB07434
LMGL02010219

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14119

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.5040   -1.8100    0.0000 C   0  0
   28.5040   -0.9850    0.0000 C   0  0  1  0  0  0
   27.7890   -0.5720    0.0000 C   0  0
   29.2180   -2.2220    0.0000 O   0  0
   27.0750   -0.9850    0.0000 O   0  0
   29.2180   -0.5720    0.0000 O   0  0
   21.3590   -3.4600    0.0000 C   0  0
   20.6450   -3.0470    0.0000 C   0  0
   19.9300   -3.4600    0.0000 C   0  0
   19.2160   -3.0470    0.0000 C   0  0
   18.5010   -3.4600    0.0000 C   0  0
   17.7870   -3.0470    0.0000 C   0  0
   17.7870   -2.2220    0.0000 C   0  0
   18.5010   -1.8100    0.0000 C   0  0
   18.5010   -0.9850    0.0000 C   0  0
   19.2160   -0.5720    0.0000 C   0  0
   19.9300   -0.9850    0.0000 C   0  0
   20.6450   -0.5720    0.0000 C   0  0
   21.3590   -0.9850    0.0000 C   0  0
   22.0740   -0.5720    0.0000 C   0  0
   22.7880   -0.9850    0.0000 C   0  0
   23.5030   -0.5720    0.0000 C   0  0
   24.2170   -0.9850    0.0000 C   0  0
   24.9320   -0.5720    0.0000 C   0  0
   25.6460   -0.9850    0.0000 C   0  0
   26.3600   -0.5720    0.0000 C   0  0
   26.3600    0.2530    0.0000 O   0  0
   36.3630    4.3780    0.0000 C   0  0
   37.0780    3.9650    0.0000 C   0  0
   37.0780    3.1400    0.0000 C   0  0
   37.7920    2.7280    0.0000 C   0  0
   37.7920    1.9030    0.0000 C   0  0
   38.5060    1.4900    0.0000 C   0  0
   38.5060    0.6650    0.0000 C   0  0
   39.2210    0.2530    0.0000 C   0  0
   39.2210   -0.5720    0.0000 C   0  0
   38.5060   -0.9850    0.0000 C   0  0
   37.7920   -0.5720    0.0000 C   0  0
   37.0780   -0.9850    0.0000 C   0  0
   36.3630   -0.5720    0.0000 C   0  0
   35.6490   -0.9850    0.0000 C   0  0
   34.9340   -0.5720    0.0000 C   0  0
   34.2200   -0.9850    0.0000 C   0  0
   33.5050   -0.5720    0.0000 C   0  0
   32.7910   -0.9850    0.0000 C   0  0
   32.0760   -0.5720    0.0000 C   0  0
   31.3620   -0.9850    0.0000 C   0  0
   30.6470   -0.5720    0.0000 C   0  0
   29.9330   -0.9850    0.0000 C   0  0
   29.9330   -1.8100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:1(13Z)/0:0)
LMGL02010229

> <Source_Id>
HMDB07435
LMGL02010229

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14120

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.6740   -1.8800    0.0000 C   0  0
   28.6740   -1.0550    0.0000 C   0  0  1  0  0  0
   27.9590   -0.6420    0.0000 C   0  0
   29.3880   -2.2920    0.0000 O   0  0
   27.2450   -1.0550    0.0000 O   0  0
   29.3880   -0.6420    0.0000 O   0  0
   21.5290   -3.5300    0.0000 C   0  0
   20.8150   -3.1170    0.0000 C   0  0
   20.1000   -3.5300    0.0000 C   0  0
   19.3860   -3.1170    0.0000 C   0  0
   18.6710   -3.5300    0.0000 C   0  0
   17.9570   -3.1170    0.0000 C   0  0
   17.9570   -2.2920    0.0000 C   0  0
   18.6710   -1.8800    0.0000 C   0  0
   18.6710   -1.0550    0.0000 C   0  0
   19.3860   -0.6420    0.0000 C   0  0
   20.1000   -1.0550    0.0000 C   0  0
   20.8150   -0.6420    0.0000 C   0  0
   21.5290   -1.0550    0.0000 C   0  0
   22.2440   -0.6420    0.0000 C   0  0
   22.9580   -1.0550    0.0000 C   0  0
   23.6720   -0.6420    0.0000 C   0  0
   24.3870   -1.0550    0.0000 C   0  0
   25.1010   -0.6420    0.0000 C   0  0
   25.8160   -1.0550    0.0000 C   0  0
   26.5300   -0.6420    0.0000 C   0  0
   26.5300    0.1830    0.0000 O   0  0
   36.5330    1.8330    0.0000 C   0  0
   37.2470    1.4200    0.0000 C   0  0
   37.9620    1.8330    0.0000 C   0  0
   38.6760    1.4200    0.0000 C   0  0
   39.3910    1.8330    0.0000 C   0  0
   40.1050    1.4200    0.0000 C   0  0
   40.1050    0.5950    0.0000 C   0  0
   39.3910    0.1830    0.0000 C   0  0
   39.3910   -0.6420    0.0000 C   0  0
   38.6760   -1.0550    0.0000 C   0  0
   37.9620   -0.6420    0.0000 C   0  0
   37.2470   -1.0550    0.0000 C   0  0
   36.5330   -0.6420    0.0000 C   0  0
   35.8180   -1.0550    0.0000 C   0  0
   35.1040   -0.6420    0.0000 C   0  0
   34.3900   -1.0550    0.0000 C   0  0
   33.6750   -0.6420    0.0000 C   0  0
   32.9610   -1.0550    0.0000 C   0  0
   32.2460   -0.6420    0.0000 C   0  0
   31.5320   -1.0550    0.0000 C   0  0
   30.8170   -0.6420    0.0000 C   0  0
   30.1030   -1.0550    0.0000 C   0  0
   30.1030   -1.8800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:2(13Z,16Z)/0:0)
LMGL02010247

> <Source_Id>
HMDB07436
LMGL02010247

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14121

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.5090   -2.1680    0.0000 C   0  0
   27.5090   -1.3430    0.0000 C   0  0  1  0  0  0
   26.7950   -0.9310    0.0000 C   0  0
   28.2240   -2.5810    0.0000 O   0  0
   26.0800   -1.3430    0.0000 O   0  0
   28.2240   -0.9310    0.0000 O   0  0
   20.3640   -3.8180    0.0000 C   0  0
   19.6500   -3.4060    0.0000 C   0  0
   18.9350   -3.8180    0.0000 C   0  0
   18.2210   -3.4060    0.0000 C   0  0
   17.5060   -3.8180    0.0000 C   0  0
   16.7920   -3.4060    0.0000 C   0  0
   16.7920   -2.5810    0.0000 C   0  0
   17.5060   -2.1680    0.0000 C   0  0
   17.5060   -1.3430    0.0000 C   0  0
   18.2210   -0.9310    0.0000 C   0  0
   18.9350   -1.3430    0.0000 C   0  0
   19.6500   -0.9310    0.0000 C   0  0
   20.3640   -1.3430    0.0000 C   0  0
   21.0790   -0.9310    0.0000 C   0  0
   21.7930   -1.3430    0.0000 C   0  0
   22.5080   -0.9310    0.0000 C   0  0
   23.2220   -1.3430    0.0000 C   0  0
   23.9370   -0.9310    0.0000 C   0  0
   24.6510   -1.3430    0.0000 C   0  0
   25.3660   -0.9310    0.0000 C   0  0
   25.3660   -0.1060    0.0000 O   0  0
   33.2250    0.3070    0.0000 C   0  0
   32.5100   -0.1060    0.0000 C   0  0
   31.7960    0.3070    0.0000 C   0  0
   31.7960    1.1320    0.0000 C   0  0
   31.0810    1.5440    0.0000 C   0  0
   31.0810    2.3690    0.0000 C   0  0
   31.7960    2.7820    0.0000 C   0  0
   32.5100    2.3690    0.0000 C   0  0
   33.2250    2.7820    0.0000 C   0  0
   33.9390    2.3690    0.0000 C   0  0
   33.9390    1.5440    0.0000 C   0  0
   34.6540    1.1320    0.0000 C   0  0
   34.6540    0.3070    0.0000 C   0  0
   33.9390   -0.1060    0.0000 C   0  0
   33.9390   -0.9310    0.0000 C   0  0
   33.2250   -1.3430    0.0000 C   0  0
   32.5100   -0.9310    0.0000 C   0  0
   31.7960   -1.3430    0.0000 C   0  0
   31.0810   -0.9310    0.0000 C   0  0
   30.3670   -1.3430    0.0000 C   0  0
   29.6520   -0.9310    0.0000 C   0  0
   28.9380   -1.3430    0.0000 C   0  0
   28.9380   -2.1680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010255

> <Source_Id>
HMDB07437
LMGL02010255

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14122

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.3930   -6.7280    0.0000 C   0  0
   28.3930   -7.5530    0.0000 C   0  0  1  0  0  0
   27.6790   -7.9650    0.0000 C   0  0
   29.1080   -6.3150    0.0000 O   0  0
   26.9640   -7.5530    0.0000 O   0  0
   29.1080   -7.9650    0.0000 O   0  0
   22.6780  -12.5030    0.0000 C   0  0
   22.6780  -11.6780    0.0000 C   0  0
   21.9630  -11.2650    0.0000 C   0  0
   21.9630  -10.4400    0.0000 C   0  0
   21.2490  -10.0280    0.0000 C   0  0
   20.5340  -10.4400    0.0000 C   0  0
   19.8200  -10.0280    0.0000 C   0  0
   19.8200   -9.2030    0.0000 C   0  0
   19.1050   -8.7900    0.0000 C   0  0
   19.1050   -7.9650    0.0000 C   0  0
   19.8200   -7.5530    0.0000 C   0  0
   20.5340   -7.9650    0.0000 C   0  0
   21.2490   -7.5530    0.0000 C   0  0
   21.9630   -7.9650    0.0000 C   0  0
   22.6780   -7.5530    0.0000 C   0  0
   23.3920   -7.9650    0.0000 C   0  0
   24.1060   -7.5530    0.0000 C   0  0
   24.8210   -7.9650    0.0000 C   0  0
   25.5360   -7.5530    0.0000 C   0  0
   26.2500   -7.9650    0.0000 C   0  0
   26.2500   -8.7900    0.0000 O   0  0
   26.9640   -1.7780    0.0000 C   0  0
   26.9640   -2.6030    0.0000 C   0  0
   27.6790   -3.0150    0.0000 C   0  0
   27.6790   -3.8400    0.0000 C   0  0
   28.3930   -4.2530    0.0000 C   0  0
   28.3930   -5.0780    0.0000 C   0  0
   29.1080   -5.4900    0.0000 C   0  0
   29.8220   -5.0780    0.0000 C   0  0
   29.8220   -4.2530    0.0000 C   0  0
   30.5370   -3.8400    0.0000 C   0  0
   31.2510   -4.2530    0.0000 C   0  0
   31.9660   -3.8400    0.0000 C   0  0
   32.6800   -4.2530    0.0000 C   0  0
   32.6800   -5.0780    0.0000 C   0  0
   33.3950   -5.4900    0.0000 C   0  0
   33.3950   -6.3150    0.0000 C   0  0
   32.6800   -6.7280    0.0000 C   0  0
   32.6800   -7.5530    0.0000 C   0  0
   31.9660   -7.9650    0.0000 C   0  0
   31.2510   -7.5530    0.0000 C   0  0
   30.5370   -7.9650    0.0000 C   0  0
   29.8220   -7.5530    0.0000 C   0  0
   29.8220   -6.7280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07438

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14123

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.4120   -2.2320    0.0000 C   0  0
   27.4120   -1.4070    0.0000 C   0  0  1  0  0  0
   26.6980   -0.9950    0.0000 C   0  0
   28.1260   -2.6450    0.0000 O   0  0
   25.9830   -1.4070    0.0000 O   0  0
   28.1260   -0.9950    0.0000 O   0  0
   20.2670   -3.8820    0.0000 C   0  0
   19.5530   -3.4700    0.0000 C   0  0
   18.8380   -3.8820    0.0000 C   0  0
   18.1240   -3.4700    0.0000 C   0  0
   17.4090   -3.8820    0.0000 C   0  0
   16.6950   -3.4700    0.0000 C   0  0
   16.6950   -2.6450    0.0000 C   0  0
   17.4090   -2.2320    0.0000 C   0  0
   17.4090   -1.4070    0.0000 C   0  0
   18.1240   -0.9950    0.0000 C   0  0
   18.8380   -1.4070    0.0000 C   0  0
   19.5530   -0.9950    0.0000 C   0  0
   20.2670   -1.4070    0.0000 C   0  0
   20.9820   -0.9950    0.0000 C   0  0
   21.6960   -1.4070    0.0000 C   0  0
   22.4110   -0.9950    0.0000 C   0  0
   23.1250   -1.4070    0.0000 C   0  0
   23.8400   -0.9950    0.0000 C   0  0
   24.5540   -1.4070    0.0000 C   0  0
   25.2690   -0.9950    0.0000 C   0  0
   25.2690   -0.1700    0.0000 O   0  0
   31.6990    0.2430    0.0000 C   0  0
   30.9840   -0.1700    0.0000 C   0  0
   30.2700    0.2430    0.0000 C   0  0
   30.2700    1.0680    0.0000 C   0  0
   30.9840    1.4800    0.0000 C   0  0
   30.9840    2.3050    0.0000 C   0  0
   31.6990    2.7180    0.0000 C   0  0
   32.4130    2.3050    0.0000 C   0  0
   33.1280    2.7180    0.0000 C   0  0
   33.8420    2.3050    0.0000 C   0  0
   33.8420    1.4800    0.0000 C   0  0
   34.5570    1.0680    0.0000 C   0  0
   34.5570    0.2430    0.0000 C   0  0
   33.8420   -0.1700    0.0000 C   0  0
   33.8420   -0.9950    0.0000 C   0  0
   33.1280   -1.4070    0.0000 C   0  0
   32.4130   -0.9950    0.0000 C   0  0
   31.6990   -1.4070    0.0000 C   0  0
   30.9840   -0.9950    0.0000 C   0  0
   30.2700   -1.4070    0.0000 C   0  0
   29.5550   -0.9950    0.0000 C   0  0
   28.8410   -1.4070    0.0000 C   0  0
   28.8410   -2.2320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010263

> <Source_Id>
HMDB07439
LMGL02010263

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14124

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.4900   -6.7760    0.0000 C   0  0
   28.4900   -7.6010    0.0000 C   0  0  1  0  0  0
   27.7760   -8.0130    0.0000 C   0  0
   29.2050   -6.3630    0.0000 O   0  0
   27.0620   -7.6010    0.0000 O   0  0
   29.2050   -8.0130    0.0000 O   0  0
   22.7750  -12.5510    0.0000 C   0  0
   22.7750  -11.7260    0.0000 C   0  0
   22.0600  -11.3130    0.0000 C   0  0
   22.0600  -10.4880    0.0000 C   0  0
   21.3460  -10.0760    0.0000 C   0  0
   20.6310  -10.4880    0.0000 C   0  0
   19.9170  -10.0760    0.0000 C   0  0
   19.9170   -9.2510    0.0000 C   0  0
   19.2020   -8.8380    0.0000 C   0  0
   19.2020   -8.0130    0.0000 C   0  0
   19.9170   -7.6010    0.0000 C   0  0
   20.6310   -8.0130    0.0000 C   0  0
   21.3460   -7.6010    0.0000 C   0  0
   22.0600   -8.0130    0.0000 C   0  0
   22.7750   -7.6010    0.0000 C   0  0
   23.4890   -8.0130    0.0000 C   0  0
   24.2040   -7.6010    0.0000 C   0  0
   24.9180   -8.0130    0.0000 C   0  0
   25.6320   -7.6010    0.0000 C   0  0
   26.3470   -8.0130    0.0000 C   0  0
   26.3470   -8.8380    0.0000 O   0  0
   28.4900   -1.8260    0.0000 C   0  0
   28.4900   -2.6510    0.0000 C   0  0
   29.2050   -3.0630    0.0000 C   0  0
   29.2050   -3.8880    0.0000 C   0  0
   28.4900   -4.3010    0.0000 C   0  0
   28.4900   -5.1260    0.0000 C   0  0
   29.2050   -5.5380    0.0000 C   0  0
   29.9190   -5.1260    0.0000 C   0  0
   29.9190   -4.3010    0.0000 C   0  0
   30.6340   -3.8880    0.0000 C   0  0
   31.3480   -4.3010    0.0000 C   0  0
   32.0630   -3.8880    0.0000 C   0  0
   32.7770   -4.3010    0.0000 C   0  0
   32.7770   -5.1260    0.0000 C   0  0
   33.4920   -5.5380    0.0000 C   0  0
   33.4920   -6.3630    0.0000 C   0  0
   32.7770   -6.7760    0.0000 C   0  0
   32.7770   -7.6010    0.0000 C   0  0
   32.0630   -8.0130    0.0000 C   0  0
   31.3480   -7.6010    0.0000 C   0  0
   30.6340   -8.0130    0.0000 C   0  0
   29.9190   -7.6010    0.0000 C   0  0
   29.9190   -6.7760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010270

> <Source_Id>
HMDB07440
LMGL02010270

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14125

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.5680   -9.5100    0.0000 C   0  0
   30.5680  -10.3350    0.0000 C   0  0  1  0  0  0
   29.8530  -10.7470    0.0000 C   0  0
   31.2820   -9.0970    0.0000 O   0  0
   29.1390  -10.3350    0.0000 O   0  0
   31.2820  -10.7470    0.0000 O   0  0
   24.8520  -15.2850    0.0000 C   0  0
   24.8520  -14.4600    0.0000 C   0  0
   24.1370  -14.0470    0.0000 C   0  0
   24.1370  -13.2220    0.0000 C   0  0
   23.4230  -12.8100    0.0000 C   0  0
   22.7080  -13.2220    0.0000 C   0  0
   21.9940  -12.8100    0.0000 C   0  0
   21.9940  -11.9850    0.0000 C   0  0
   21.2790  -11.5720    0.0000 C   0  0
   21.2790  -10.7470    0.0000 C   0  0
   21.9940  -10.3350    0.0000 C   0  0
   22.7080  -10.7470    0.0000 C   0  0
   23.4230  -10.3350    0.0000 C   0  0
   24.1370  -10.7470    0.0000 C   0  0
   24.8520  -10.3350    0.0000 C   0  0
   25.5660  -10.7470    0.0000 C   0  0
   26.2810  -10.3350    0.0000 C   0  0
   26.9950  -10.7470    0.0000 C   0  0
   27.7100  -10.3350    0.0000 C   0  0
   28.4240  -10.7470    0.0000 C   0  0
   28.4240  -11.5720    0.0000 O   0  0
   48.4290  -10.7470    0.0000 C   0  0
   47.7150  -10.3350    0.0000 C   0  0
   47.0000  -10.7470    0.0000 C   0  0
   46.2860  -10.3350    0.0000 C   0  0
   45.5710  -10.7470    0.0000 C   0  0
   44.8570  -10.3350    0.0000 C   0  0
   44.1420  -10.7470    0.0000 C   0  0
   43.4280  -10.3350    0.0000 C   0  0
   42.7140  -10.7470    0.0000 C   0  0
   41.9990  -10.3350    0.0000 C   0  0
   41.2850  -10.7470    0.0000 C   0  0
   40.5700  -10.3350    0.0000 C   0  0
   39.8560  -10.7470    0.0000 C   0  0
   39.1410  -10.3350    0.0000 C   0  0
   38.4270  -10.7470    0.0000 C   0  0
   37.7120  -10.3350    0.0000 C   0  0
   36.9980  -10.7470    0.0000 C   0  0
   36.2830  -10.3350    0.0000 C   0  0
   35.5690  -10.7470    0.0000 C   0  0
   34.8540  -10.3350    0.0000 C   0  0
   34.1400  -10.7470    0.0000 C   0  0
   33.4250  -10.3350    0.0000 C   0  0
   32.7110  -10.7470    0.0000 C   0  0
   31.9960  -10.3350    0.0000 C   0  0
   31.9960   -9.5100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/24:0/0:0)

> <Source_Id>
HMDB07441

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14126

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.6930   -1.5100    0.0000 C   0  0
   28.6930   -0.6850    0.0000 C   0  0  1  0  0  0
   27.9790   -0.2730    0.0000 C   0  0
   29.4080   -1.9230    0.0000 O   0  0
   27.2640   -0.6850    0.0000 O   0  0
   29.4080   -0.2730    0.0000 O   0  0
   21.5490   -3.1600    0.0000 C   0  0
   20.8340   -2.7480    0.0000 C   0  0
   20.1200   -3.1600    0.0000 C   0  0
   19.4050   -2.7480    0.0000 C   0  0
   18.6910   -3.1600    0.0000 C   0  0
   17.9760   -2.7480    0.0000 C   0  0
   17.9760   -1.9230    0.0000 C   0  0
   18.6910   -1.5100    0.0000 C   0  0
   18.6910   -0.6850    0.0000 C   0  0
   19.4050   -0.2730    0.0000 C   0  0
   20.1200   -0.6850    0.0000 C   0  0
   20.8340   -0.2730    0.0000 C   0  0
   21.5490   -0.6850    0.0000 C   0  0
   22.2630   -0.2730    0.0000 C   0  0
   22.9780   -0.6850    0.0000 C   0  0
   23.6920   -0.2730    0.0000 C   0  0
   24.4070   -0.6850    0.0000 C   0  0
   25.1210   -0.2730    0.0000 C   0  0
   25.8360   -0.6850    0.0000 C   0  0
   26.5500   -0.2730    0.0000 C   0  0
   26.5500    0.5520    0.0000 O   0  0
   37.9820    4.6770    0.0000 C   0  0
   38.6960    4.2650    0.0000 C   0  0
   38.6960    3.4400    0.0000 C   0  0
   39.4100    3.0270    0.0000 C   0  0
   39.4100    2.2020    0.0000 C   0  0
   40.1250    1.7900    0.0000 C   0  0
   40.1250    0.9650    0.0000 C   0  0
   40.8390    0.5520    0.0000 C   0  0
   40.8390   -0.2730    0.0000 C   0  0
   40.1250   -0.6850    0.0000 C   0  0
   39.4100   -0.2730    0.0000 C   0  0
   38.6960   -0.6850    0.0000 C   0  0
   37.9820   -0.2730    0.0000 C   0  0
   37.2670   -0.6850    0.0000 C   0  0
   36.5530   -0.2730    0.0000 C   0  0
   35.8380   -0.6850    0.0000 C   0  0
   35.1240   -0.2730    0.0000 C   0  0
   34.4090   -0.6850    0.0000 C   0  0
   33.6950   -0.2730    0.0000 C   0  0
   32.9800   -0.6850    0.0000 C   0  0
   32.2660   -0.2730    0.0000 C   0  0
   31.5510   -0.6850    0.0000 C   0  0
   30.8370   -0.2730    0.0000 C   0  0
   30.1220   -0.6850    0.0000 C   0  0
   30.1220   -1.5100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:2(11Z,14Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07442

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:2(11Z,14Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14127

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   18.1720    0.1980    0.0000 O   0  0
   17.4580    0.6100    0.0000 C   0  0
   16.7440    0.1980    0.0000 C   0  0  2  0  0  0
   16.7440   -0.6270    0.0000 C   0  0
   16.0290   -1.0400    0.0000 O   0  0
   16.0290    0.6100    0.0000 O   0  0
   13.1710    1.4350    0.0000 C   0  0
   13.8860    1.8480    0.0000 C   0  0
   14.6000    1.4350    0.0000 C   0  0
   15.3150    1.8480    0.0000 C   0  0
   16.0290    1.4350    0.0000 C   0  0
   16.7440    1.8480    0.0000 C   0  0
   17.4580    1.4350    0.0000 C   0  0
   18.1720    1.8480    0.0000 C   0  0
   18.1720    2.6730    0.0000 C   0  0
   18.8870    3.0850    0.0000 C   0  0
   19.6010    2.6730    0.0000 C   0  0
   20.3160    3.0850    0.0000 C   0  0
   21.0300    2.6730    0.0000 C   0  0
   21.0300    1.8480    0.0000 C   0  0
   21.7450    1.4350    0.0000 C   0  0
   21.7450    0.6100    0.0000 C   0  0
   21.0300    0.1980    0.0000 C   0  0
   20.3160    0.6100    0.0000 C   0  0
   19.6010    0.1980    0.0000 C   0  0
   18.8870    0.6100    0.0000 C   0  0
   18.8870    1.4350    0.0000 O   0  0
    6.0260    0.6100    0.0000 C   0  0
    6.7410    0.1980    0.0000 C   0  0
    7.4550    0.6100    0.0000 C   0  0
    8.1700    0.1980    0.0000 C   0  0
    8.8840    0.6100    0.0000 C   0  0
    9.5990    0.1980    0.0000 C   0  0
   10.3130    0.6100    0.0000 C   0  0
   11.0280    0.1980    0.0000 C   0  0
   11.7420    0.6100    0.0000 C   0  0
   12.4570    0.1980    0.0000 C   0  0
   13.1710    0.6100    0.0000 C   0  0
   13.8860    0.1980    0.0000 C   0  0
   14.6000    0.6100    0.0000 C   0  0
   15.3150    0.1980    0.0000 C   0  0
   15.3150   -0.6270    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/14:0/0:0)

> <Source_Id>
HMDB07443

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14128

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   17.3100   -7.4720    0.0000 O   0  0
   16.5960   -7.8840    0.0000 C   0  0
   15.8810   -7.4720    0.0000 C   0  0  2  0  0  0
   15.8810   -6.6460    0.0000 C   0  0
   15.1670   -6.2340    0.0000 O   0  0
   15.1670   -7.8840    0.0000 O   0  0
   17.3100   -0.0460    0.0000 C   0  0
   18.0250   -0.4590    0.0000 C   0  0
   18.0250   -1.2840    0.0000 C   0  0
   18.7390   -1.6960    0.0000 C   0  0
   18.7390   -2.5220    0.0000 C   0  0
   19.4540   -2.9340    0.0000 C   0  0
   19.4540   -3.7590    0.0000 C   0  0
   20.1680   -4.1720    0.0000 C   0  0
   20.8830   -3.7590    0.0000 C   0  0
   21.5970   -4.1720    0.0000 C   0  0
   21.5970   -4.9960    0.0000 C   0  0
   22.3120   -5.4090    0.0000 C   0  0
   22.3120   -6.2340    0.0000 C   0  0
   21.5970   -6.6460    0.0000 C   0  0
   21.5970   -7.4720    0.0000 C   0  0
   20.8830   -7.8840    0.0000 C   0  0
   20.1680   -7.4720    0.0000 C   0  0
   19.4540   -7.8840    0.0000 C   0  0
   18.7390   -7.4720    0.0000 C   0  0
   18.0250   -7.8840    0.0000 C   0  0
   18.0250   -8.7090    0.0000 O   0  0
    9.4510  -10.3590    0.0000 C   0  0
    8.7370   -9.9460    0.0000 C   0  0
    8.7370   -9.1220    0.0000 C   0  0
    8.0220   -8.7090    0.0000 C   0  0
    8.0220   -7.8840    0.0000 C   0  0
    8.7370   -7.4720    0.0000 C   0  0
    9.4510   -7.8840    0.0000 C   0  0
   10.1660   -7.4720    0.0000 C   0  0
   10.8800   -7.8840    0.0000 C   0  0
   11.5950   -7.4720    0.0000 C   0  0
   12.3090   -7.8840    0.0000 C   0  0
   13.0240   -7.4720    0.0000 C   0  0
   13.7380   -7.8840    0.0000 C   0  0
   14.4520   -7.4720    0.0000 C   0  0
   14.4520   -6.6460    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07444

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14129

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   18.2680   -9.5060    0.0000 O   0  0
   17.5540   -9.9190    0.0000 C   0  0
   16.8400   -9.5060    0.0000 C   0  0  2  0  0  0
   16.8400   -8.6810    0.0000 C   0  0
   16.1250   -8.2690    0.0000 O   0  0
   16.1250   -9.9190    0.0000 O   0  0
   18.2680   -2.0810    0.0000 C   0  0
   18.9830   -2.4940    0.0000 C   0  0
   18.9830   -3.3190    0.0000 C   0  0
   19.6980   -3.7310    0.0000 C   0  0
   19.6980   -4.5560    0.0000 C   0  0
   20.4120   -4.9690    0.0000 C   0  0
   20.4120   -5.7940    0.0000 C   0  0
   21.1260   -6.2060    0.0000 C   0  0
   21.8410   -5.7940    0.0000 C   0  0
   22.5550   -6.2060    0.0000 C   0  0
   22.5550   -7.0310    0.0000 C   0  0
   23.2700   -7.4440    0.0000 C   0  0
   23.2700   -8.2690    0.0000 C   0  0
   22.5550   -8.6810    0.0000 C   0  0
   22.5550   -9.5060    0.0000 C   0  0
   21.8410   -9.9190    0.0000 C   0  0
   21.1260   -9.5060    0.0000 C   0  0
   20.4120   -9.9190    0.0000 C   0  0
   19.6980   -9.5060    0.0000 C   0  0
   18.9830   -9.9190    0.0000 C   0  0
   18.9830  -10.7440    0.0000 O   0  0
    5.4080   -9.5060    0.0000 C   0  0
    6.1220   -9.9190    0.0000 C   0  0
    6.8370   -9.5060    0.0000 C   0  0
    7.5510   -9.9190    0.0000 C   0  0
    8.2660   -9.5060    0.0000 C   0  0
    8.9800   -9.9190    0.0000 C   0  0
    9.6950   -9.5060    0.0000 C   0  0
   10.4090   -9.9190    0.0000 C   0  0
   11.1240   -9.5060    0.0000 C   0  0
   11.8380   -9.9190    0.0000 C   0  0
   12.5530   -9.5060    0.0000 C   0  0
   13.2670   -9.9190    0.0000 C   0  0
   13.9820   -9.5060    0.0000 C   0  0
   14.6960   -9.9190    0.0000 C   0  0
   15.4110   -9.5060    0.0000 C   0  0
   15.4110   -8.6810    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/15:0/0:0)

> <Source_Id>
HMDB07445

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14130

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.5410    0.6640    0.0000 O   0  0
   17.8270    1.0760    0.0000 C   0  0
   17.1120    0.6640    0.0000 C   0  0  2  0  0  0
   17.1120   -0.1610    0.0000 C   0  0
   16.3980   -0.5740    0.0000 O   0  0
   16.3980    1.0760    0.0000 O   0  0
   13.5400    1.9010    0.0000 C   0  0
   14.2540    2.3140    0.0000 C   0  0
   14.9690    1.9010    0.0000 C   0  0
   15.6830    2.3140    0.0000 C   0  0
   16.3980    1.9010    0.0000 C   0  0
   17.1120    2.3140    0.0000 C   0  0
   17.8270    1.9010    0.0000 C   0  0
   18.5410    2.3140    0.0000 C   0  0
   18.5410    3.1390    0.0000 C   0  0
   19.2560    3.5510    0.0000 C   0  0
   19.9700    3.1390    0.0000 C   0  0
   20.6850    3.5510    0.0000 C   0  0
   21.3990    3.1390    0.0000 C   0  0
   21.3990    2.3140    0.0000 C   0  0
   22.1140    1.9010    0.0000 C   0  0
   22.1140    1.0760    0.0000 C   0  0
   21.3990    0.6640    0.0000 C   0  0
   20.6850    1.0760    0.0000 C   0  0
   19.9700    0.6640    0.0000 C   0  0
   19.2560    1.0760    0.0000 C   0  0
   19.2560    1.9010    0.0000 O   0  0
    4.9660    1.0760    0.0000 C   0  0
    5.6810    0.6640    0.0000 C   0  0
    6.3950    1.0760    0.0000 C   0  0
    7.1100    0.6640    0.0000 C   0  0
    7.8240    1.0760    0.0000 C   0  0
    8.5390    0.6640    0.0000 C   0  0
    9.2530    1.0760    0.0000 C   0  0
    9.9680    0.6640    0.0000 C   0  0
   10.6820    1.0760    0.0000 C   0  0
   11.3960    0.6640    0.0000 C   0  0
   12.1110    1.0760    0.0000 C   0  0
   12.8260    0.6640    0.0000 C   0  0
   13.5400    1.0760    0.0000 C   0  0
   14.2540    0.6640    0.0000 C   0  0
   14.9690    1.0760    0.0000 C   0  0
   15.6830    0.6640    0.0000 C   0  0
   15.6830   -0.1610    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/16:0/0:0)

> <Source_Id>
HMDB07446

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14131

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.1980   -7.1730    0.0000 O   0  0
   16.4840   -7.5850    0.0000 C   0  0
   15.7690   -7.1730    0.0000 C   0  0  2  0  0  0
   15.7690   -6.3480    0.0000 C   0  0
   15.0540   -5.9350    0.0000 O   0  0
   15.0540   -7.5850    0.0000 O   0  0
   17.1980    0.2520    0.0000 C   0  0
   17.9120   -0.1600    0.0000 C   0  0
   17.9120   -0.9850    0.0000 C   0  0
   18.6270   -1.3980    0.0000 C   0  0
   18.6270   -2.2230    0.0000 C   0  0
   19.3410   -2.6350    0.0000 C   0  0
   19.3410   -3.4600    0.0000 C   0  0
   20.0560   -3.8730    0.0000 C   0  0
   20.7700   -3.4600    0.0000 C   0  0
   21.4850   -3.8730    0.0000 C   0  0
   21.4850   -4.6980    0.0000 C   0  0
   22.1990   -5.1100    0.0000 C   0  0
   22.1990   -5.9350    0.0000 C   0  0
   21.4850   -6.3480    0.0000 C   0  0
   21.4850   -7.1730    0.0000 C   0  0
   20.7700   -7.5850    0.0000 C   0  0
   20.0560   -7.1730    0.0000 C   0  0
   19.3410   -7.5850    0.0000 C   0  0
   18.6270   -7.1730    0.0000 C   0  0
   17.9120   -7.5850    0.0000 C   0  0
   17.9120   -8.4100    0.0000 O   0  0
   10.0530  -11.2980    0.0000 C   0  0
    9.3390  -10.8850    0.0000 C   0  0
    9.3390  -10.0600    0.0000 C   0  0
    8.6240   -9.6480    0.0000 C   0  0
    8.6240   -8.8230    0.0000 C   0  0
    7.9100   -8.4100    0.0000 C   0  0
    7.9100   -7.5850    0.0000 C   0  0
    8.6240   -7.1730    0.0000 C   0  0
    9.3390   -7.5850    0.0000 C   0  0
   10.0530   -7.1730    0.0000 C   0  0
   10.7680   -7.5850    0.0000 C   0  0
   11.4820   -7.1730    0.0000 C   0  0
   12.1970   -7.5850    0.0000 C   0  0
   12.9110   -7.1730    0.0000 C   0  0
   13.6260   -7.5850    0.0000 C   0  0
   14.3400   -7.1730    0.0000 C   0  0
   14.3400   -6.3480    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07447

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14132

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.8870    1.1200    0.0000 O   0  0
   18.1720    1.5330    0.0000 C   0  0
   17.4580    1.1200    0.0000 C   0  0  2  0  0  0
   17.4580    0.2950    0.0000 C   0  0
   16.7430   -0.1170    0.0000 O   0  0
   16.7430    1.5330    0.0000 O   0  0
   13.8850    2.3580    0.0000 C   0  0
   14.6000    2.7700    0.0000 C   0  0
   15.3140    2.3580    0.0000 C   0  0
   16.0290    2.7700    0.0000 C   0  0
   16.7430    2.3580    0.0000 C   0  0
   17.4580    2.7700    0.0000 C   0  0
   18.1720    2.3580    0.0000 C   0  0
   18.8870    2.7700    0.0000 C   0  0
   18.8870    3.5950    0.0000 C   0  0
   19.6010    4.0080    0.0000 C   0  0
   20.3160    3.5950    0.0000 C   0  0
   21.0300    4.0080    0.0000 C   0  0
   21.7450    3.5950    0.0000 C   0  0
   21.7450    2.7700    0.0000 C   0  0
   22.4590    2.3580    0.0000 C   0  0
   22.4590    1.5330    0.0000 C   0  0
   21.7450    1.1200    0.0000 C   0  0
   21.0300    1.5330    0.0000 C   0  0
   20.3160    1.1200    0.0000 C   0  0
   19.6010    1.5330    0.0000 C   0  0
   19.6010    2.3580    0.0000 O   0  0
    3.8830    1.5330    0.0000 C   0  0
    4.5970    1.1200    0.0000 C   0  0
    5.3120    1.5330    0.0000 C   0  0
    6.0260    1.1200    0.0000 C   0  0
    6.7410    1.5330    0.0000 C   0  0
    7.4550    1.1200    0.0000 C   0  0
    8.1700    1.5330    0.0000 C   0  0
    8.8840    1.1200    0.0000 C   0  0
    9.5990    1.5330    0.0000 C   0  0
   10.3130    1.1200    0.0000 C   0  0
   11.0280    1.5330    0.0000 C   0  0
   11.7420    1.1200    0.0000 C   0  0
   12.4560    1.5330    0.0000 C   0  0
   13.1710    1.1200    0.0000 C   0  0
   13.8850    1.5330    0.0000 C   0  0
   14.6000    1.1200    0.0000 C   0  0
   15.3140    1.5330    0.0000 C   0  0
   16.0290    1.1200    0.0000 C   0  0
   16.0290    0.2950    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:0/0:0)

> <Source_Id>
HMDB07448

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14133

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.5680   -7.5990    0.0000 O   0  0
   16.8540   -8.0120    0.0000 C   0  0
   16.1390   -7.5990    0.0000 C   0  0  2  0  0  0
   16.1390   -6.7740    0.0000 C   0  0
   15.4250   -6.3620    0.0000 O   0  0
   15.4250   -8.0120    0.0000 O   0  0
   17.5680   -0.1740    0.0000 C   0  0
   18.2820   -0.5860    0.0000 C   0  0
   18.2820   -1.4120    0.0000 C   0  0
   18.9970   -1.8240    0.0000 C   0  0
   18.9970   -2.6490    0.0000 C   0  0
   19.7110   -3.0620    0.0000 C   0  0
   19.7110   -3.8860    0.0000 C   0  0
   20.4260   -4.2990    0.0000 C   0  0
   21.1400   -3.8860    0.0000 C   0  0
   21.8550   -4.2990    0.0000 C   0  0
   21.8550   -5.1240    0.0000 C   0  0
   22.5690   -5.5360    0.0000 C   0  0
   22.5690   -6.3620    0.0000 C   0  0
   21.8550   -6.7740    0.0000 C   0  0
   21.8550   -7.5990    0.0000 C   0  0
   21.1400   -8.0120    0.0000 C   0  0
   20.4260   -7.5990    0.0000 C   0  0
   19.7110   -8.0120    0.0000 C   0  0
   18.9970   -7.5990    0.0000 C   0  0
   18.2820   -8.0120    0.0000 C   0  0
   18.2820   -8.8360    0.0000 O   0  0
    8.9940  -11.7240    0.0000 C   0  0
    8.2800  -11.3120    0.0000 C   0  0
    8.2800  -10.4860    0.0000 C   0  0
    7.5650  -10.0740    0.0000 C   0  0
    7.5650   -9.2490    0.0000 C   0  0
    6.8510   -8.8360    0.0000 C   0  0
    6.8510   -8.0120    0.0000 C   0  0
    7.5650   -7.5990    0.0000 C   0  0
    8.2800   -8.0120    0.0000 C   0  0
    8.9940   -7.5990    0.0000 C   0  0
    9.7090   -8.0120    0.0000 C   0  0
   10.4230   -7.5990    0.0000 C   0  0
   11.1380   -8.0120    0.0000 C   0  0
   11.8520   -7.5990    0.0000 C   0  0
   12.5670   -8.0120    0.0000 C   0  0
   13.2810   -7.5990    0.0000 C   0  0
   13.9960   -8.0120    0.0000 C   0  0
   14.7100   -7.5990    0.0000 C   0  0
   14.7100   -6.7740    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07449

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14134

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.9820   -6.8690    0.0000 O   0  0
   16.2670   -7.2820    0.0000 C   0  0
   15.5530   -6.8690    0.0000 C   0  0  2  0  0  0
   15.5530   -6.0440    0.0000 C   0  0
   14.8380   -5.6320    0.0000 O   0  0
   14.8380   -7.2820    0.0000 O   0  0
   16.9820    0.5560    0.0000 C   0  0
   17.6960    0.1430    0.0000 C   0  0
   17.6960   -0.6820    0.0000 C   0  0
   18.4110   -1.0940    0.0000 C   0  0
   18.4110   -1.9190    0.0000 C   0  0
   19.1250   -2.3320    0.0000 C   0  0
   19.1250   -3.1570    0.0000 C   0  0
   19.8400   -3.5690    0.0000 C   0  0
   20.5540   -3.1570    0.0000 C   0  0
   21.2680   -3.5690    0.0000 C   0  0
   21.2680   -4.3940    0.0000 C   0  0
   21.9830   -4.8070    0.0000 C   0  0
   21.9830   -5.6320    0.0000 C   0  0
   21.2680   -6.0440    0.0000 C   0  0
   21.2680   -6.8690    0.0000 C   0  0
   20.5540   -7.2820    0.0000 C   0  0
   19.8400   -6.8690    0.0000 C   0  0
   19.1250   -7.2820    0.0000 C   0  0
   18.4110   -6.8690    0.0000 C   0  0
   17.6960   -7.2820    0.0000 C   0  0
   17.6960   -8.1070    0.0000 O   0  0
   10.5510  -12.2320    0.0000 C   0  0
    9.8370  -11.8190    0.0000 C   0  0
    9.8370  -10.9940    0.0000 C   0  0
    9.1220  -10.5820    0.0000 C   0  0
    9.1220   -9.7570    0.0000 C   0  0
    8.4080   -9.3440    0.0000 C   0  0
    8.4080   -8.5190    0.0000 C   0  0
    7.6940   -8.1070    0.0000 C   0  0
    7.6940   -7.2820    0.0000 C   0  0
    8.4080   -6.8690    0.0000 C   0  0
    9.1220   -7.2820    0.0000 C   0  0
    9.8370   -6.8690    0.0000 C   0  0
   10.5510   -7.2820    0.0000 C   0  0
   11.2660   -6.8690    0.0000 C   0  0
   11.9800   -7.2820    0.0000 C   0  0
   12.6950   -6.8690    0.0000 C   0  0
   13.4090   -7.2820    0.0000 C   0  0
   14.1240   -6.8690    0.0000 C   0  0
   14.1240   -6.0440    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07450

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14135

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.1660   -6.9450    0.0000 O   0  0
   16.4520   -7.3580    0.0000 C   0  0
   15.7370   -6.9450    0.0000 C   0  0  2  0  0  0
   15.7370   -6.1200    0.0000 C   0  0
   15.0220   -5.7080    0.0000 O   0  0
   15.0220   -7.3580    0.0000 O   0  0
   17.1660    0.4800    0.0000 C   0  0
   17.8800    0.0670    0.0000 C   0  0
   17.8800   -0.7580    0.0000 C   0  0
   18.5950   -1.1700    0.0000 C   0  0
   18.5950   -1.9950    0.0000 C   0  0
   19.3090   -2.4080    0.0000 C   0  0
   19.3090   -3.2330    0.0000 C   0  0
   20.0240   -3.6450    0.0000 C   0  0
   20.7380   -3.2330    0.0000 C   0  0
   21.4530   -3.6450    0.0000 C   0  0
   21.4530   -4.4700    0.0000 C   0  0
   22.1670   -4.8830    0.0000 C   0  0
   22.1670   -5.7080    0.0000 C   0  0
   21.4530   -6.1200    0.0000 C   0  0
   21.4530   -6.9450    0.0000 C   0  0
   20.7380   -7.3580    0.0000 C   0  0
   20.0240   -6.9450    0.0000 C   0  0
   19.3090   -7.3580    0.0000 C   0  0
   18.5950   -6.9450    0.0000 C   0  0
   17.8800   -7.3580    0.0000 C   0  0
   17.8800   -8.1830    0.0000 O   0  0
   10.7360   -9.8330    0.0000 C   0  0
   10.0210   -9.4200    0.0000 C   0  0
    9.3070   -9.8330    0.0000 C   0  0
    8.5920   -9.4200    0.0000 C   0  0
    7.8780   -9.8330    0.0000 C   0  0
    7.1630   -9.4200    0.0000 C   0  0
    7.1630   -8.5950    0.0000 C   0  0
    7.8780   -8.1830    0.0000 C   0  0
    7.8780   -7.3580    0.0000 C   0  0
    8.5920   -6.9450    0.0000 C   0  0
    9.3070   -7.3580    0.0000 C   0  0
   10.0210   -6.9450    0.0000 C   0  0
   10.7360   -7.3580    0.0000 C   0  0
   11.4500   -6.9450    0.0000 C   0  0
   12.1650   -7.3580    0.0000 C   0  0
   12.8790   -6.9450    0.0000 C   0  0
   13.5940   -7.3580    0.0000 C   0  0
   14.3080   -6.9450    0.0000 C   0  0
   14.3080   -6.1200    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07451

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14136

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.9740   -2.0790    0.0000 O   0  0
   16.2600   -1.6660    0.0000 C   0  0
   15.5460   -2.0790    0.0000 C   0  0  2  0  0  0
   15.5460   -2.9040    0.0000 C   0  0
   14.8310   -3.3160    0.0000 O   0  0
   14.8310   -1.6660    0.0000 O   0  0
   11.9730   -0.8410    0.0000 C   0  0
   12.6880   -0.4290    0.0000 C   0  0
   13.4020   -0.8410    0.0000 C   0  0
   14.1170   -0.4290    0.0000 C   0  0
   14.8310   -0.8410    0.0000 C   0  0
   15.5460   -0.4290    0.0000 C   0  0
   16.2600   -0.8410    0.0000 C   0  0
   16.9740   -0.4290    0.0000 C   0  0
   16.9740    0.3960    0.0000 C   0  0
   17.6890    0.8090    0.0000 C   0  0
   18.4030    0.3960    0.0000 C   0  0
   19.1180    0.8090    0.0000 C   0  0
   19.8320    0.3960    0.0000 C   0  0
   19.8320   -0.4290    0.0000 C   0  0
   20.5470   -0.8410    0.0000 C   0  0
   20.5470   -1.6660    0.0000 C   0  0
   19.8320   -2.0790    0.0000 C   0  0
   19.1180   -1.6660    0.0000 C   0  0
   18.4030   -2.0790    0.0000 C   0  0
   17.6890   -1.6660    0.0000 C   0  0
   17.6890   -0.8410    0.0000 O   0  0
   12.6880   -2.9040    0.0000 C   0  0
   11.9730   -3.3160    0.0000 C   0  0
   11.9730   -4.1410    0.0000 C   0  0
   11.2590   -4.5540    0.0000 C   0  0
   11.2590   -5.3790    0.0000 C   0  0
   10.5440   -5.7910    0.0000 C   0  0
    9.8300   -5.3790    0.0000 C   0  0
    9.8300   -4.5540    0.0000 C   0  0
    9.1150   -4.1410    0.0000 C   0  0
    9.1150   -3.3160    0.0000 C   0  0
    9.8300   -2.9040    0.0000 C   0  0
    9.8300   -2.0790    0.0000 C   0  0
   10.5440   -1.6660    0.0000 C   0  0
   11.2590   -2.0790    0.0000 C   0  0
   11.9730   -1.6660    0.0000 C   0  0
   12.6880   -2.0790    0.0000 C   0  0
   13.4020   -1.6660    0.0000 C   0  0
   14.1170   -2.0790    0.0000 C   0  0
   14.1170   -2.9040    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07452

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14137

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.1660   -6.8320    0.0000 O   0  0
   16.4520   -7.2450    0.0000 C   0  0
   15.7370   -6.8320    0.0000 C   0  0  2  0  0  0
   15.7370   -6.0080    0.0000 C   0  0
   15.0220   -5.5950    0.0000 O   0  0
   15.0220   -7.2450    0.0000 O   0  0
   17.1660    0.5920    0.0000 C   0  0
   17.8800    0.1800    0.0000 C   0  0
   17.8800   -0.6450    0.0000 C   0  0
   18.5950   -1.0580    0.0000 C   0  0
   18.5950   -1.8820    0.0000 C   0  0
   19.3090   -2.2950    0.0000 C   0  0
   19.3090   -3.1200    0.0000 C   0  0
   20.0240   -3.5320    0.0000 C   0  0
   20.7380   -3.1200    0.0000 C   0  0
   21.4530   -3.5320    0.0000 C   0  0
   21.4530   -4.3580    0.0000 C   0  0
   22.1670   -4.7700    0.0000 C   0  0
   22.1670   -5.5950    0.0000 C   0  0
   21.4530   -6.0080    0.0000 C   0  0
   21.4530   -6.8320    0.0000 C   0  0
   20.7380   -7.2450    0.0000 C   0  0
   20.0240   -6.8320    0.0000 C   0  0
   19.3090   -7.2450    0.0000 C   0  0
   18.5950   -6.8320    0.0000 C   0  0
   17.8800   -7.2450    0.0000 C   0  0
   17.8800   -8.0700    0.0000 O   0  0
   10.0210  -10.9580    0.0000 C   0  0
    9.3070  -10.5450    0.0000 C   0  0
    8.5920  -10.9580    0.0000 C   0  0
    7.8780  -10.5450    0.0000 C   0  0
    7.8780   -9.7200    0.0000 C   0  0
    7.1630   -9.3080    0.0000 C   0  0
    7.1630   -8.4820    0.0000 C   0  0
    7.8780   -8.0700    0.0000 C   0  0
    7.8780   -7.2450    0.0000 C   0  0
    8.5920   -6.8320    0.0000 C   0  0
    9.3070   -7.2450    0.0000 C   0  0
   10.0210   -6.8320    0.0000 C   0  0
   10.7360   -7.2450    0.0000 C   0  0
   11.4500   -6.8320    0.0000 C   0  0
   12.1650   -7.2450    0.0000 C   0  0
   12.8790   -6.8320    0.0000 C   0  0
   13.5940   -7.2450    0.0000 C   0  0
   14.3080   -6.8320    0.0000 C   0  0
   14.3080   -6.0080    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07453

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14138

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.9740   -1.9480    0.0000 O   0  0
   16.2600   -1.5360    0.0000 C   0  0
   15.5460   -1.9480    0.0000 C   0  0  2  0  0  0
   15.5460   -2.7730    0.0000 C   0  0
   14.8310   -3.1860    0.0000 O   0  0
   14.8310   -1.5360    0.0000 O   0  0
   11.9730   -0.7110    0.0000 C   0  0
   12.6880   -0.2980    0.0000 C   0  0
   13.4020   -0.7110    0.0000 C   0  0
   14.1170   -0.2980    0.0000 C   0  0
   14.8310   -0.7110    0.0000 C   0  0
   15.5460   -0.2980    0.0000 C   0  0
   16.2600   -0.7110    0.0000 C   0  0
   16.9740   -0.2980    0.0000 C   0  0
   16.9740    0.5270    0.0000 C   0  0
   17.6890    0.9390    0.0000 C   0  0
   18.4030    0.5270    0.0000 C   0  0
   19.1180    0.9390    0.0000 C   0  0
   19.8320    0.5270    0.0000 C   0  0
   19.8320   -0.2980    0.0000 C   0  0
   20.5470   -0.7110    0.0000 C   0  0
   20.5470   -1.5360    0.0000 C   0  0
   19.8320   -1.9480    0.0000 C   0  0
   19.1180   -1.5360    0.0000 C   0  0
   18.4030   -1.9480    0.0000 C   0  0
   17.6890   -1.5360    0.0000 C   0  0
   17.6890   -0.7110    0.0000 O   0  0
   13.4020   -4.0110    0.0000 C   0  0
   12.6880   -4.4230    0.0000 C   0  0
   12.6880   -5.2480    0.0000 C   0  0
   11.9730   -5.6610    0.0000 C   0  0
   11.2590   -5.2480    0.0000 C   0  0
   10.5440   -5.6610    0.0000 C   0  0
    9.8300   -5.2480    0.0000 C   0  0
    9.8300   -4.4230    0.0000 C   0  0
    9.1150   -4.0110    0.0000 C   0  0
    9.1150   -3.1860    0.0000 C   0  0
    9.8300   -2.7730    0.0000 C   0  0
    9.8300   -1.9480    0.0000 C   0  0
   10.5440   -1.5360    0.0000 C   0  0
   11.2590   -1.9480    0.0000 C   0  0
   11.9730   -1.5360    0.0000 C   0  0
   12.6880   -1.9480    0.0000 C   0  0
   13.4020   -1.5360    0.0000 C   0  0
   14.1170   -1.9480    0.0000 C   0  0
   14.1170   -2.7730    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07454

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14139

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   19.2120    1.5690    0.0000 O   0  0
   18.4970    1.9810    0.0000 C   0  0
   17.7830    1.5690    0.0000 C   0  0  2  0  0  0
   17.7830    0.7440    0.0000 C   0  0
   17.0680    0.3310    0.0000 O   0  0
   17.0680    1.9810    0.0000 O   0  0
   14.2100    2.8060    0.0000 C   0  0
   14.9250    3.2190    0.0000 C   0  0
   15.6400    2.8060    0.0000 C   0  0
   16.3540    3.2190    0.0000 C   0  0
   17.0680    2.8060    0.0000 C   0  0
   17.7830    3.2190    0.0000 C   0  0
   18.4970    2.8060    0.0000 C   0  0
   19.2120    3.2190    0.0000 C   0  0
   19.2120    4.0440    0.0000 C   0  0
   19.9260    4.4560    0.0000 C   0  0
   20.6410    4.0440    0.0000 C   0  0
   21.3550    4.4560    0.0000 C   0  0
   22.0700    4.0440    0.0000 C   0  0
   22.0700    3.2190    0.0000 C   0  0
   22.7840    2.8060    0.0000 C   0  0
   22.7840    1.9810    0.0000 C   0  0
   22.0700    1.5690    0.0000 C   0  0
   21.3550    1.9810    0.0000 C   0  0
   20.6410    1.5690    0.0000 C   0  0
   19.9260    1.9810    0.0000 C   0  0
   19.9260    2.8060    0.0000 O   0  0
    2.7790    1.9810    0.0000 C   0  0
    3.4940    1.5690    0.0000 C   0  0
    4.2080    1.9810    0.0000 C   0  0
    4.9220    1.5690    0.0000 C   0  0
    5.6370    1.9810    0.0000 C   0  0
    6.3510    1.5690    0.0000 C   0  0
    7.0660    1.9810    0.0000 C   0  0
    7.7800    1.5690    0.0000 C   0  0
    8.4950    1.9810    0.0000 C   0  0
    9.2090    1.5690    0.0000 C   0  0
    9.9240    1.9810    0.0000 C   0  0
   10.6380    1.5690    0.0000 C   0  0
   11.3530    1.9810    0.0000 C   0  0
   12.0670    1.5690    0.0000 C   0  0
   12.7820    1.9810    0.0000 C   0  0
   13.4960    1.5690    0.0000 C   0  0
   14.2100    1.9810    0.0000 C   0  0
   14.9250    1.5690    0.0000 C   0  0
   15.6400    1.9810    0.0000 C   0  0
   16.3540    1.5690    0.0000 C   0  0
   16.3540    0.7440    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:0/0:0)

> <Source_Id>
HMDB07455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14140

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.3450   -7.2900    0.0000 O   0  0
   16.6310   -7.7030    0.0000 C   0  0
   15.9160   -7.2900    0.0000 C   0  0  2  0  0  0
   15.9160   -6.4660    0.0000 C   0  0
   15.2020   -6.0530    0.0000 O   0  0
   15.2020   -7.7030    0.0000 O   0  0
   17.3450    0.1340    0.0000 C   0  0
   18.0600   -0.2780    0.0000 C   0  0
   18.0600   -1.1030    0.0000 C   0  0
   18.7740   -1.5160    0.0000 C   0  0
   18.7740   -2.3400    0.0000 C   0  0
   19.4890   -2.7530    0.0000 C   0  0
   19.4890   -3.5780    0.0000 C   0  0
   20.2030   -3.9900    0.0000 C   0  0
   20.9180   -3.5780    0.0000 C   0  0
   21.6320   -3.9900    0.0000 C   0  0
   21.6320   -4.8160    0.0000 C   0  0
   22.3470   -5.2280    0.0000 C   0  0
   22.3470   -6.0530    0.0000 C   0  0
   21.6320   -6.4660    0.0000 C   0  0
   21.6320   -7.2900    0.0000 C   0  0
   20.9180   -7.7030    0.0000 C   0  0
   20.2030   -7.2900    0.0000 C   0  0
   19.4890   -7.7030    0.0000 C   0  0
   18.7740   -7.2900    0.0000 C   0  0
   18.0600   -7.7030    0.0000 C   0  0
   18.0600   -8.5280    0.0000 O   0  0
    9.4860  -12.6530    0.0000 C   0  0
    8.7720  -12.2400    0.0000 C   0  0
    8.7720  -11.4160    0.0000 C   0  0
    8.0570  -11.0030    0.0000 C   0  0
    8.0570  -10.1780    0.0000 C   0  0
    7.3430   -9.7660    0.0000 C   0  0
    7.3430   -8.9400    0.0000 C   0  0
    6.6280   -8.5280    0.0000 C   0  0
    6.6280   -7.7030    0.0000 C   0  0
    7.3430   -7.2900    0.0000 C   0  0
    8.0570   -7.7030    0.0000 C   0  0
    8.7720   -7.2900    0.0000 C   0  0
    9.4860   -7.7030    0.0000 C   0  0
   10.2010   -7.2900    0.0000 C   0  0
   10.9150   -7.7030    0.0000 C   0  0
   11.6300   -7.2900    0.0000 C   0  0
   12.3440   -7.7030    0.0000 C   0  0
   13.0590   -7.2900    0.0000 C   0  0
   13.7730   -7.7030    0.0000 C   0  0
   14.4880   -7.2900    0.0000 C   0  0
   14.4880   -6.4660    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07456

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14141

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.5220   -7.3630    0.0000 O   0  0
   16.8080   -7.7760    0.0000 C   0  0
   16.0930   -7.3630    0.0000 C   0  0  2  0  0  0
   16.0930   -6.5380    0.0000 C   0  0
   15.3790   -6.1260    0.0000 O   0  0
   15.3790   -7.7760    0.0000 O   0  0
   17.5220    0.0620    0.0000 C   0  0
   18.2370   -0.3510    0.0000 C   0  0
   18.2370   -1.1760    0.0000 C   0  0
   18.9510   -1.5880    0.0000 C   0  0
   18.9510   -2.4130    0.0000 C   0  0
   19.6660   -2.8260    0.0000 C   0  0
   19.6660   -3.6510    0.0000 C   0  0
   20.3800   -4.0630    0.0000 C   0  0
   21.0950   -3.6510    0.0000 C   0  0
   21.8090   -4.0630    0.0000 C   0  0
   21.8090   -4.8880    0.0000 C   0  0
   22.5240   -5.3010    0.0000 C   0  0
   22.5240   -6.1260    0.0000 C   0  0
   21.8090   -6.5380    0.0000 C   0  0
   21.8090   -7.3630    0.0000 C   0  0
   21.0950   -7.7760    0.0000 C   0  0
   20.3800   -7.3630    0.0000 C   0  0
   19.6660   -7.7760    0.0000 C   0  0
   18.9510   -7.3630    0.0000 C   0  0
   18.2370   -7.7760    0.0000 C   0  0
   18.2370   -8.6010    0.0000 O   0  0
    9.6630  -10.2510    0.0000 C   0  0
    8.9490   -9.8380    0.0000 C   0  0
    8.2340  -10.2510    0.0000 C   0  0
    7.5200   -9.8380    0.0000 C   0  0
    6.8050  -10.2510    0.0000 C   0  0
    6.0910   -9.8380    0.0000 C   0  0
    6.0910   -9.0130    0.0000 C   0  0
    6.8050   -8.6010    0.0000 C   0  0
    6.8050   -7.7760    0.0000 C   0  0
    7.5200   -7.3630    0.0000 C   0  0
    8.2340   -7.7760    0.0000 C   0  0
    8.9490   -7.3630    0.0000 C   0  0
    9.6630   -7.7760    0.0000 C   0  0
   10.3780   -7.3630    0.0000 C   0  0
   11.0920   -7.7760    0.0000 C   0  0
   11.8060   -7.3630    0.0000 C   0  0
   12.5210   -7.7760    0.0000 C   0  0
   13.2350   -7.3630    0.0000 C   0  0
   13.9500   -7.7760    0.0000 C   0  0
   14.6640   -7.3630    0.0000 C   0  0
   14.6640   -6.5380    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07457

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14142

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.3570   -5.1560    0.0000 O   0  0
   14.6420   -5.5680    0.0000 C   0  0
   13.9280   -5.1560    0.0000 C   0  0  2  0  0  0
   13.9280   -4.3300    0.0000 C   0  0
   13.2130   -3.9180    0.0000 O   0  0
   13.2130   -5.5680    0.0000 O   0  0
   15.3570    2.2700    0.0000 C   0  0
   16.0710    1.8570    0.0000 C   0  0
   16.0710    1.0320    0.0000 C   0  0
   16.7860    0.6200    0.0000 C   0  0
   16.7860   -0.2060    0.0000 C   0  0
   17.5000   -0.6180    0.0000 C   0  0
   17.5000   -1.4430    0.0000 C   0  0
   18.2150   -1.8560    0.0000 C   0  0
   18.9290   -1.4430    0.0000 C   0  0
   19.6440   -1.8560    0.0000 C   0  0
   19.6440   -2.6800    0.0000 C   0  0
   20.3580   -3.0930    0.0000 C   0  0
   20.3580   -3.9180    0.0000 C   0  0
   19.6440   -4.3300    0.0000 C   0  0
   19.6440   -5.1560    0.0000 C   0  0
   18.9290   -5.5680    0.0000 C   0  0
   18.2150   -5.1560    0.0000 C   0  0
   17.5000   -5.5680    0.0000 C   0  0
   16.7860   -5.1560    0.0000 C   0  0
   16.0710   -5.5680    0.0000 C   0  0
   16.0710   -6.3930    0.0000 O   0  0
   13.2130  -12.9930    0.0000 C   0  0
   12.4990  -12.5800    0.0000 C   0  0
   12.4990  -11.7560    0.0000 C   0  0
   11.7840  -11.3430    0.0000 C   0  0
   11.7840  -10.5180    0.0000 C   0  0
   11.0700  -10.1060    0.0000 C   0  0
   11.0700   -9.2800    0.0000 C   0  0
   10.3560   -8.8680    0.0000 C   0  0
    9.6410   -9.2800    0.0000 C   0  0
    8.9270   -8.8680    0.0000 C   0  0
    8.9270   -8.0430    0.0000 C   0  0
    8.2120   -7.6300    0.0000 C   0  0
    8.2120   -6.8060    0.0000 C   0  0
    8.9270   -6.3930    0.0000 C   0  0
    8.9270   -5.5680    0.0000 C   0  0
    9.6410   -5.1560    0.0000 C   0  0
   10.3560   -5.5680    0.0000 C   0  0
   11.0700   -5.1560    0.0000 C   0  0
   11.7840   -5.5680    0.0000 C   0  0
   12.4990   -5.1560    0.0000 C   0  0
   12.4990   -4.3300    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07458

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14143

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.3310   -1.6750    0.0000 O   0  0
   16.6160   -1.2620    0.0000 C   0  0
   15.9020   -1.6750    0.0000 C   0  0  2  0  0  0
   15.9020   -2.5000    0.0000 C   0  0
   15.1870   -2.9120    0.0000 O   0  0
   15.1870   -1.2620    0.0000 O   0  0
   12.3300   -0.4370    0.0000 C   0  0
   13.0440   -0.0250    0.0000 C   0  0
   13.7580   -0.4370    0.0000 C   0  0
   14.4730   -0.0250    0.0000 C   0  0
   15.1870   -0.4370    0.0000 C   0  0
   15.9020   -0.0250    0.0000 C   0  0
   16.6160   -0.4370    0.0000 C   0  0
   17.3310   -0.0250    0.0000 C   0  0
   17.3310    0.8000    0.0000 C   0  0
   18.0450    1.2130    0.0000 C   0  0
   18.7600    0.8000    0.0000 C   0  0
   19.4740    1.2130    0.0000 C   0  0
   20.1890    0.8000    0.0000 C   0  0
   20.1890   -0.0250    0.0000 C   0  0
   20.9030   -0.4370    0.0000 C   0  0
   20.9030   -1.2620    0.0000 C   0  0
   20.1890   -1.6750    0.0000 C   0  0
   19.4740   -1.2620    0.0000 C   0  0
   18.7600   -1.6750    0.0000 C   0  0
   18.0450   -1.2620    0.0000 C   0  0
   18.0450   -0.4370    0.0000 O   0  0
   11.6150   -2.5000    0.0000 C   0  0
   10.9000   -2.9120    0.0000 C   0  0
   10.9000   -3.7370    0.0000 C   0  0
   10.1860   -4.1500    0.0000 C   0  0
   10.1860   -4.9750    0.0000 C   0  0
    9.4720   -5.3870    0.0000 C   0  0
    8.7570   -4.9750    0.0000 C   0  0
    8.7570   -4.1500    0.0000 C   0  0
    8.0430   -3.7370    0.0000 C   0  0
    8.0430   -2.9120    0.0000 C   0  0
    8.7570   -2.5000    0.0000 C   0  0
    8.7570   -1.6750    0.0000 C   0  0
    9.4720   -1.2620    0.0000 C   0  0
   10.1860   -1.6750    0.0000 C   0  0
   10.9000   -1.2620    0.0000 C   0  0
   11.6150   -1.6750    0.0000 C   0  0
   12.3300   -1.2620    0.0000 C   0  0
   13.0440   -1.6750    0.0000 C   0  0
   13.7580   -1.2620    0.0000 C   0  0
   14.4730   -1.6750    0.0000 C   0  0
   14.4730   -2.5000    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14144

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.7360   -5.5200    0.0000 O   0  0
   15.0210   -5.9320    0.0000 C   0  0
   14.3070   -5.5200    0.0000 C   0  0  2  0  0  0
   14.3070   -4.6950    0.0000 C   0  0
   13.5920   -4.2820    0.0000 O   0  0
   13.5920   -5.9320    0.0000 O   0  0
   15.7360    1.9050    0.0000 C   0  0
   16.4500    1.4920    0.0000 C   0  0
   16.4500    0.6680    0.0000 C   0  0
   17.1650    0.2550    0.0000 C   0  0
   17.1650   -0.5700    0.0000 C   0  0
   17.8790   -0.9820    0.0000 C   0  0
   17.8790   -1.8080    0.0000 C   0  0
   18.5940   -2.2200    0.0000 C   0  0
   19.3080   -1.8080    0.0000 C   0  0
   20.0220   -2.2200    0.0000 C   0  0
   20.0220   -3.0450    0.0000 C   0  0
   20.7370   -3.4580    0.0000 C   0  0
   20.7370   -4.2820    0.0000 C   0  0
   20.0220   -4.6950    0.0000 C   0  0
   20.0220   -5.5200    0.0000 C   0  0
   19.3080   -5.9320    0.0000 C   0  0
   18.5940   -5.5200    0.0000 C   0  0
   17.8790   -5.9320    0.0000 C   0  0
   17.1650   -5.5200    0.0000 C   0  0
   16.4500   -5.9320    0.0000 C   0  0
   16.4500   -6.7580    0.0000 O   0  0
   10.0200   -7.1700    0.0000 C   0  0
   10.7340   -6.7580    0.0000 C   0  0
   11.4490   -7.1700    0.0000 C   0  0
   11.4490   -7.9950    0.0000 C   0  0
   12.1630   -8.4080    0.0000 C   0  0
   12.1630   -9.2320    0.0000 C   0  0
   11.4490   -9.6450    0.0000 C   0  0
   10.7340   -9.2320    0.0000 C   0  0
   10.0200   -9.6450    0.0000 C   0  0
    9.3050   -9.2320    0.0000 C   0  0
    9.3050   -8.4080    0.0000 C   0  0
    8.5910   -7.9950    0.0000 C   0  0
    8.5910   -7.1700    0.0000 C   0  0
    9.3050   -6.7580    0.0000 C   0  0
    9.3050   -5.9320    0.0000 C   0  0
   10.0200   -5.5200    0.0000 C   0  0
   10.7340   -5.9320    0.0000 C   0  0
   11.4490   -5.5200    0.0000 C   0  0
   12.1630   -5.9320    0.0000 C   0  0
   12.8780   -5.5200    0.0000 C   0  0
   12.8780   -4.6950    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07460

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14145

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.3310   -1.5500    0.0000 O   0  0
   16.6160   -1.1370    0.0000 C   0  0
   15.9020   -1.5500    0.0000 C   0  0  2  0  0  0
   15.9020   -2.3740    0.0000 C   0  0
   15.1870   -2.7870    0.0000 O   0  0
   15.1870   -1.1370    0.0000 O   0  0
   12.3300   -0.3120    0.0000 C   0  0
   13.0440    0.1000    0.0000 C   0  0
   13.7580   -0.3120    0.0000 C   0  0
   14.4730    0.1000    0.0000 C   0  0
   15.1870   -0.3120    0.0000 C   0  0
   15.9020    0.1000    0.0000 C   0  0
   16.6160   -0.3120    0.0000 C   0  0
   17.3310    0.1000    0.0000 C   0  0
   17.3310    0.9260    0.0000 C   0  0
   18.0450    1.3380    0.0000 C   0  0
   18.7600    0.9260    0.0000 C   0  0
   19.4740    1.3380    0.0000 C   0  0
   20.1890    0.9260    0.0000 C   0  0
   20.1890    0.1000    0.0000 C   0  0
   20.9030   -0.3120    0.0000 C   0  0
   20.9030   -1.1370    0.0000 C   0  0
   20.1890   -1.5500    0.0000 C   0  0
   19.4740   -1.1370    0.0000 C   0  0
   18.7600   -1.5500    0.0000 C   0  0
   18.0450   -1.1370    0.0000 C   0  0
   18.0450   -0.3120    0.0000 O   0  0
   12.3300   -3.6120    0.0000 C   0  0
   11.6150   -4.0240    0.0000 C   0  0
   11.6150   -4.8500    0.0000 C   0  0
   10.9000   -5.2620    0.0000 C   0  0
   10.1860   -4.8500    0.0000 C   0  0
    9.4720   -5.2620    0.0000 C   0  0
    8.7570   -4.8500    0.0000 C   0  0
    8.7570   -4.0240    0.0000 C   0  0
    8.0430   -3.6120    0.0000 C   0  0
    8.0430   -2.7870    0.0000 C   0  0
    8.7570   -2.3740    0.0000 C   0  0
    8.7570   -1.5500    0.0000 C   0  0
    9.4720   -1.1370    0.0000 C   0  0
   10.1860   -1.5500    0.0000 C   0  0
   10.9000   -1.1370    0.0000 C   0  0
   11.6150   -1.5500    0.0000 C   0  0
   12.3300   -1.1370    0.0000 C   0  0
   13.0440   -1.5500    0.0000 C   0  0
   13.7580   -1.1370    0.0000 C   0  0
   14.4730   -1.5500    0.0000 C   0  0
   14.4730   -2.3740    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07461

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14146

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.6350   -5.5870    0.0000 O   0  0
   14.9200   -5.9990    0.0000 C   0  0
   14.2060   -5.5870    0.0000 C   0  0  2  0  0  0
   14.2060   -4.7620    0.0000 C   0  0
   13.4910   -4.3490    0.0000 O   0  0
   13.4910   -5.9990    0.0000 O   0  0
   15.6350    1.8380    0.0000 C   0  0
   16.3490    1.4260    0.0000 C   0  0
   16.3490    0.6010    0.0000 C   0  0
   17.0640    0.1880    0.0000 C   0  0
   17.0640   -0.6370    0.0000 C   0  0
   17.7780   -1.0490    0.0000 C   0  0
   17.7780   -1.8740    0.0000 C   0  0
   18.4920   -2.2870    0.0000 C   0  0
   19.2070   -1.8740    0.0000 C   0  0
   19.9210   -2.2870    0.0000 C   0  0
   19.9210   -3.1120    0.0000 C   0  0
   20.6360   -3.5240    0.0000 C   0  0
   20.6360   -4.3490    0.0000 C   0  0
   19.9210   -4.7620    0.0000 C   0  0
   19.9210   -5.5870    0.0000 C   0  0
   19.2070   -5.9990    0.0000 C   0  0
   18.4920   -5.5870    0.0000 C   0  0
   17.7780   -5.9990    0.0000 C   0  0
   17.0640   -5.5870    0.0000 C   0  0
   16.3490   -5.9990    0.0000 C   0  0
   16.3490   -6.8240    0.0000 O   0  0
   11.3480   -7.2370    0.0000 C   0  0
   12.0620   -6.8240    0.0000 C   0  0
   12.7770   -7.2370    0.0000 C   0  0
   12.7770   -8.0620    0.0000 C   0  0
   12.0620   -8.4740    0.0000 C   0  0
   12.0620   -9.2990    0.0000 C   0  0
   11.3480   -9.7120    0.0000 C   0  0
   10.6330   -9.2990    0.0000 C   0  0
    9.9190   -9.7120    0.0000 C   0  0
    9.2040   -9.2990    0.0000 C   0  0
    9.2040   -8.4740    0.0000 C   0  0
    8.4900   -8.0620    0.0000 C   0  0
    8.4900   -7.2370    0.0000 C   0  0
    9.2040   -6.8240    0.0000 C   0  0
    9.2040   -5.9990    0.0000 C   0  0
    9.9190   -5.5870    0.0000 C   0  0
   10.6330   -5.9990    0.0000 C   0  0
   11.3480   -5.5870    0.0000 C   0  0
   12.0620   -5.9990    0.0000 C   0  0
   12.7770   -5.5870    0.0000 C   0  0
   12.7770   -4.7620    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07462

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14147

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   19.5190    2.0100    0.0000 O   0  0
   18.8040    2.4220    0.0000 C   0  0
   18.0900    2.0100    0.0000 C   0  0  2  0  0  0
   18.0900    1.1850    0.0000 C   0  0
   17.3760    0.7720    0.0000 O   0  0
   17.3760    2.4220    0.0000 O   0  0
   14.5180    3.2470    0.0000 C   0  0
   15.2320    3.6600    0.0000 C   0  0
   15.9470    3.2470    0.0000 C   0  0
   16.6610    3.6600    0.0000 C   0  0
   17.3760    3.2470    0.0000 C   0  0
   18.0900    3.6600    0.0000 C   0  0
   18.8040    3.2470    0.0000 C   0  0
   19.5190    3.6600    0.0000 C   0  0
   19.5190    4.4850    0.0000 C   0  0
   20.2330    4.8970    0.0000 C   0  0
   20.9480    4.4850    0.0000 C   0  0
   21.6620    4.8970    0.0000 C   0  0
   22.3770    4.4850    0.0000 C   0  0
   22.3770    3.6600    0.0000 C   0  0
   23.0910    3.2470    0.0000 C   0  0
   23.0910    2.4220    0.0000 C   0  0
   22.3770    2.0100    0.0000 C   0  0
   21.6620    2.4220    0.0000 C   0  0
   20.9480    2.0100    0.0000 C   0  0
   20.2330    2.4220    0.0000 C   0  0
   20.2330    3.2470    0.0000 O   0  0
    1.6570    2.4220    0.0000 C   0  0
    2.3720    2.0100    0.0000 C   0  0
    3.0860    2.4220    0.0000 C   0  0
    3.8010    2.0100    0.0000 C   0  0
    4.5150    2.4220    0.0000 C   0  0
    5.2300    2.0100    0.0000 C   0  0
    5.9440    2.4220    0.0000 C   0  0
    6.6580    2.0100    0.0000 C   0  0
    7.3730    2.4220    0.0000 C   0  0
    8.0870    2.0100    0.0000 C   0  0
    8.8020    2.4220    0.0000 C   0  0
    9.5160    2.0100    0.0000 C   0  0
   10.2310    2.4220    0.0000 C   0  0
   10.9450    2.0100    0.0000 C   0  0
   11.6600    2.4220    0.0000 C   0  0
   12.3740    2.0100    0.0000 C   0  0
   13.0890    2.4220    0.0000 C   0  0
   13.8030    2.0100    0.0000 C   0  0
   14.5180    2.4220    0.0000 C   0  0
   15.2320    2.0100    0.0000 C   0  0
   15.9470    2.4220    0.0000 C   0  0
   16.6610    2.0100    0.0000 C   0  0
   16.6610    1.1850    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:0/0:0)

> <Source_Id>
HMDB07463

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14148

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.6880   -7.7070    0.0000 O   0  0
   16.9740   -8.1190    0.0000 C   0  0
   16.2590   -7.7070    0.0000 C   0  0  2  0  0  0
   16.2590   -6.8820    0.0000 C   0  0
   15.5450   -6.4690    0.0000 O   0  0
   15.5450   -8.1190    0.0000 O   0  0
   17.6880   -0.2820    0.0000 C   0  0
   18.4030   -0.6940    0.0000 C   0  0
   18.4030   -1.5190    0.0000 C   0  0
   19.1170   -1.9320    0.0000 C   0  0
   19.1170   -2.7570    0.0000 C   0  0
   19.8320   -3.1690    0.0000 C   0  0
   19.8320   -3.9940    0.0000 C   0  0
   20.5460   -4.4070    0.0000 C   0  0
   21.2600   -3.9940    0.0000 C   0  0
   21.9750   -4.4070    0.0000 C   0  0
   21.9750   -5.2320    0.0000 C   0  0
   22.6900   -5.6440    0.0000 C   0  0
   22.6900   -6.4690    0.0000 C   0  0
   21.9750   -6.8820    0.0000 C   0  0
   21.9750   -7.7070    0.0000 C   0  0
   21.2600   -8.1190    0.0000 C   0  0
   20.5460   -7.7070    0.0000 C   0  0
   19.8320   -8.1190    0.0000 C   0  0
   19.1170   -7.7070    0.0000 C   0  0
   18.4030   -8.1190    0.0000 C   0  0
   18.4030   -8.9440    0.0000 O   0  0
    8.4000  -13.0690    0.0000 C   0  0
    7.6860  -12.6570    0.0000 C   0  0
    7.6860  -11.8320    0.0000 C   0  0
    6.9710  -11.4190    0.0000 C   0  0
    6.9710  -10.5940    0.0000 C   0  0
    6.2570  -10.1820    0.0000 C   0  0
    6.2570   -9.3570    0.0000 C   0  0
    5.5420   -8.9440    0.0000 C   0  0
    5.5420   -8.1190    0.0000 C   0  0
    6.2570   -7.7070    0.0000 C   0  0
    6.9710   -8.1190    0.0000 C   0  0
    7.6860   -7.7070    0.0000 C   0  0
    8.4000   -8.1190    0.0000 C   0  0
    9.1140   -7.7070    0.0000 C   0  0
    9.8290   -8.1190    0.0000 C   0  0
   10.5440   -7.7070    0.0000 C   0  0
   11.2580   -8.1190    0.0000 C   0  0
   11.9720   -7.7070    0.0000 C   0  0
   12.6870   -8.1190    0.0000 C   0  0
   13.4010   -7.7070    0.0000 C   0  0
   14.1160   -8.1190    0.0000 C   0  0
   14.8300   -7.7070    0.0000 C   0  0
   14.8300   -6.8820    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14149

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.8580   -7.7770    0.0000 O   0  0
   17.1440   -8.1890    0.0000 C   0  0
   16.4290   -7.7770    0.0000 C   0  0  2  0  0  0
   16.4290   -6.9520    0.0000 C   0  0
   15.7150   -6.5390    0.0000 O   0  0
   15.7150   -8.1890    0.0000 O   0  0
   17.8580   -0.3520    0.0000 C   0  0
   18.5720   -0.7640    0.0000 C   0  0
   18.5720   -1.5890    0.0000 C   0  0
   19.2870   -2.0020    0.0000 C   0  0
   19.2870   -2.8270    0.0000 C   0  0
   20.0020   -3.2390    0.0000 C   0  0
   20.0020   -4.0640    0.0000 C   0  0
   20.7160   -4.4770    0.0000 C   0  0
   21.4300   -4.0640    0.0000 C   0  0
   22.1450   -4.4770    0.0000 C   0  0
   22.1450   -5.3020    0.0000 C   0  0
   22.8590   -5.7140    0.0000 C   0  0
   22.8590   -6.5390    0.0000 C   0  0
   22.1450   -6.9520    0.0000 C   0  0
   22.1450   -7.7770    0.0000 C   0  0
   21.4300   -8.1890    0.0000 C   0  0
   20.7160   -7.7770    0.0000 C   0  0
   20.0020   -8.1890    0.0000 C   0  0
   19.2870   -7.7770    0.0000 C   0  0
   18.5720   -8.1890    0.0000 C   0  0
   18.5720   -9.0140    0.0000 O   0  0
    8.5700  -10.6640    0.0000 C   0  0
    7.8560  -10.2520    0.0000 C   0  0
    7.1410  -10.6640    0.0000 C   0  0
    6.4260  -10.2520    0.0000 C   0  0
    5.7120  -10.6640    0.0000 C   0  0
    4.9980  -10.2520    0.0000 C   0  0
    4.9980   -9.4270    0.0000 C   0  0
    5.7120   -9.0140    0.0000 C   0  0
    5.7120   -8.1890    0.0000 C   0  0
    6.4260   -7.7770    0.0000 C   0  0
    7.1410   -8.1890    0.0000 C   0  0
    7.8560   -7.7770    0.0000 C   0  0
    8.5700   -8.1890    0.0000 C   0  0
    9.2840   -7.7770    0.0000 C   0  0
    9.9990   -8.1890    0.0000 C   0  0
   10.7130   -7.7770    0.0000 C   0  0
   11.4280   -8.1890    0.0000 C   0  0
   12.1420   -7.7770    0.0000 C   0  0
   12.8570   -8.1890    0.0000 C   0  0
   13.5710   -7.7770    0.0000 C   0  0
   14.2860   -8.1890    0.0000 C   0  0
   15.0000   -7.7770    0.0000 C   0  0
   15.0000   -6.9520    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07465

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14150

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.1190   -5.9220    0.0000 O   0  0
   15.4040   -6.3340    0.0000 C   0  0
   14.6900   -5.9220    0.0000 C   0  0  2  0  0  0
   14.6900   -5.0960    0.0000 C   0  0
   13.9760   -4.6840    0.0000 O   0  0
   13.9760   -6.3340    0.0000 O   0  0
   16.1190    1.5040    0.0000 C   0  0
   16.8340    1.0910    0.0000 C   0  0
   16.8340    0.2660    0.0000 C   0  0
   17.5480   -0.1460    0.0000 C   0  0
   17.5480   -0.9720    0.0000 C   0  0
   18.2620   -1.3840    0.0000 C   0  0
   18.2620   -2.2090    0.0000 C   0  0
   18.9770   -2.6220    0.0000 C   0  0
   19.6910   -2.2090    0.0000 C   0  0
   20.4060   -2.6220    0.0000 C   0  0
   20.4060   -3.4460    0.0000 C   0  0
   21.1200   -3.8590    0.0000 C   0  0
   21.1200   -4.6840    0.0000 C   0  0
   20.4060   -5.0960    0.0000 C   0  0
   20.4060   -5.9220    0.0000 C   0  0
   19.6910   -6.3340    0.0000 C   0  0
   18.9770   -5.9220    0.0000 C   0  0
   18.2620   -6.3340    0.0000 C   0  0
   17.5480   -5.9220    0.0000 C   0  0
   16.8340   -6.3340    0.0000 C   0  0
   16.8340   -7.1590    0.0000 O   0  0
    8.9740   -7.5720    0.0000 C   0  0
    9.6890   -7.1590    0.0000 C   0  0
   10.4030   -7.5720    0.0000 C   0  0
   10.4030   -8.3960    0.0000 C   0  0
   11.1180   -8.8090    0.0000 C   0  0
   11.1180   -9.6340    0.0000 C   0  0
   10.4030  -10.0460    0.0000 C   0  0
    9.6890   -9.6340    0.0000 C   0  0
    8.9740  -10.0460    0.0000 C   0  0
    8.2600   -9.6340    0.0000 C   0  0
    8.2600   -8.8090    0.0000 C   0  0
    7.5450   -8.3960    0.0000 C   0  0
    7.5450   -7.5720    0.0000 C   0  0
    8.2600   -7.1590    0.0000 C   0  0
    8.2600   -6.3340    0.0000 C   0  0
    8.9740   -5.9220    0.0000 C   0  0
    9.6890   -6.3340    0.0000 C   0  0
   10.4030   -5.9220    0.0000 C   0  0
   11.1180   -6.3340    0.0000 C   0  0
   11.8320   -5.9220    0.0000 C   0  0
   12.5470   -6.3340    0.0000 C   0  0
   13.2610   -5.9220    0.0000 C   0  0
   13.2610   -5.0960    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07466

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14151

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.7820   -1.9530    0.0000 O   0  0
   15.0680   -1.5400    0.0000 C   0  0
   14.3530   -1.9530    0.0000 C   0  0  2  0  0  0
   14.3530   -2.7780    0.0000 C   0  0
   13.6390   -3.1900    0.0000 O   0  0
   13.6390   -1.5400    0.0000 O   0  0
   10.7810   -0.7150    0.0000 C   0  0
   11.4950   -0.3030    0.0000 C   0  0
   12.2100   -0.7150    0.0000 C   0  0
   12.9240   -0.3030    0.0000 C   0  0
   13.6390   -0.7150    0.0000 C   0  0
   14.3530   -0.3030    0.0000 C   0  0
   15.0680   -0.7150    0.0000 C   0  0
   15.7820   -0.3030    0.0000 C   0  0
   15.7820    0.5220    0.0000 C   0  0
   16.4960    0.9350    0.0000 C   0  0
   17.2110    0.5220    0.0000 C   0  0
   17.9250    0.9350    0.0000 C   0  0
   18.6400    0.5220    0.0000 C   0  0
   18.6400   -0.3030    0.0000 C   0  0
   19.3540   -0.7150    0.0000 C   0  0
   19.3540   -1.5400    0.0000 C   0  0
   18.6400   -1.9530    0.0000 C   0  0
   17.9250   -1.5400    0.0000 C   0  0
   17.2110   -1.9530    0.0000 C   0  0
   16.4960   -1.5400    0.0000 C   0  0
   16.4960   -0.7150    0.0000 O   0  0
   15.7820   -7.7280    0.0000 C   0  0
   15.7820   -6.9030    0.0000 C   0  0
   15.0680   -6.4900    0.0000 C   0  0
   15.0680   -5.6650    0.0000 C   0  0
   14.3530   -5.2530    0.0000 C   0  0
   14.3530   -4.4280    0.0000 C   0  0
   13.6390   -4.0150    0.0000 C   0  0
   12.9240   -4.4280    0.0000 C   0  0
   12.9240   -5.2530    0.0000 C   0  0
   12.2100   -5.6650    0.0000 C   0  0
   11.4950   -5.2530    0.0000 C   0  0
   10.7810   -5.6650    0.0000 C   0  0
   10.0660   -5.2530    0.0000 C   0  0
   10.0660   -4.4280    0.0000 C   0  0
    9.3520   -4.0150    0.0000 C   0  0
    9.3520   -3.1900    0.0000 C   0  0
   10.0660   -2.7780    0.0000 C   0  0
   10.0660   -1.9530    0.0000 C   0  0
   10.7810   -1.5400    0.0000 C   0  0
   11.4950   -1.9530    0.0000 C   0  0
   12.2100   -1.5400    0.0000 C   0  0
   12.9240   -1.9530    0.0000 C   0  0
   12.9240   -2.7780    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07467

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14152

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.0220   -5.9860    0.0000 O   0  0
   15.3080   -6.3980    0.0000 C   0  0
   14.5930   -5.9860    0.0000 C   0  0  2  0  0  0
   14.5930   -5.1610    0.0000 C   0  0
   13.8780   -4.7480    0.0000 O   0  0
   13.8780   -6.3980    0.0000 O   0  0
   16.0220    1.4390    0.0000 C   0  0
   16.7360    1.0270    0.0000 C   0  0
   16.7360    0.2020    0.0000 C   0  0
   17.4510   -0.2110    0.0000 C   0  0
   17.4510   -1.0360    0.0000 C   0  0
   18.1650   -1.4480    0.0000 C   0  0
   18.1650   -2.2730    0.0000 C   0  0
   18.8800   -2.6860    0.0000 C   0  0
   19.5940   -2.2730    0.0000 C   0  0
   20.3090   -2.6860    0.0000 C   0  0
   20.3090   -3.5110    0.0000 C   0  0
   21.0230   -3.9230    0.0000 C   0  0
   21.0230   -4.7480    0.0000 C   0  0
   20.3090   -5.1610    0.0000 C   0  0
   20.3090   -5.9860    0.0000 C   0  0
   19.5940   -6.3980    0.0000 C   0  0
   18.8800   -5.9860    0.0000 C   0  0
   18.1650   -6.3980    0.0000 C   0  0
   17.4510   -5.9860    0.0000 C   0  0
   16.7360   -6.3980    0.0000 C   0  0
   16.7360   -7.2230    0.0000 O   0  0
   10.3060   -7.6360    0.0000 C   0  0
   11.0210   -7.2230    0.0000 C   0  0
   11.7350   -7.6360    0.0000 C   0  0
   11.7350   -8.4610    0.0000 C   0  0
   11.0210   -8.8730    0.0000 C   0  0
   11.0210   -9.6980    0.0000 C   0  0
   10.3060  -10.1110    0.0000 C   0  0
    9.5920   -9.6980    0.0000 C   0  0
    8.8770  -10.1110    0.0000 C   0  0
    8.1630   -9.6980    0.0000 C   0  0
    8.1630   -8.8730    0.0000 C   0  0
    7.4480   -8.4610    0.0000 C   0  0
    7.4480   -7.6360    0.0000 C   0  0
    8.1630   -7.2230    0.0000 C   0  0
    8.1630   -6.3980    0.0000 C   0  0
    8.8770   -5.9860    0.0000 C   0  0
    9.5920   -6.3980    0.0000 C   0  0
   10.3060   -5.9860    0.0000 C   0  0
   11.0210   -6.3980    0.0000 C   0  0
   11.7350   -5.9860    0.0000 C   0  0
   12.4500   -6.3980    0.0000 C   0  0
   13.1640   -5.9860    0.0000 C   0  0
   13.1640   -5.1610    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07468

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14153

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.8790   -2.0010    0.0000 O   0  0
   15.1650   -1.5880    0.0000 C   0  0
   14.4500   -2.0010    0.0000 C   0  0  2  0  0  0
   14.4500   -2.8260    0.0000 C   0  0
   13.7360   -3.2380    0.0000 O   0  0
   13.7360   -1.5880    0.0000 O   0  0
   10.8780   -0.7630    0.0000 C   0  0
   11.5920   -0.3500    0.0000 C   0  0
   12.3070   -0.7630    0.0000 C   0  0
   13.0210   -0.3500    0.0000 C   0  0
   13.7360   -0.7630    0.0000 C   0  0
   14.4500   -0.3500    0.0000 C   0  0
   15.1650   -0.7630    0.0000 C   0  0
   15.8790   -0.3500    0.0000 C   0  0
   15.8790    0.4740    0.0000 C   0  0
   16.5940    0.8870    0.0000 C   0  0
   17.3080    0.4740    0.0000 C   0  0
   18.0220    0.8870    0.0000 C   0  0
   18.7370    0.4740    0.0000 C   0  0
   18.7370   -0.3500    0.0000 C   0  0
   19.4510   -0.7630    0.0000 C   0  0
   19.4510   -1.5880    0.0000 C   0  0
   18.7370   -2.0010    0.0000 C   0  0
   18.0220   -1.5880    0.0000 C   0  0
   17.3080   -2.0010    0.0000 C   0  0
   16.5940   -1.5880    0.0000 C   0  0
   16.5940   -0.7630    0.0000 O   0  0
   14.4500   -7.7760    0.0000 C   0  0
   14.4500   -6.9500    0.0000 C   0  0
   13.7360   -6.5380    0.0000 C   0  0
   13.7360   -5.7130    0.0000 C   0  0
   14.4500   -5.3000    0.0000 C   0  0
   14.4500   -4.4760    0.0000 C   0  0
   13.7360   -4.0630    0.0000 C   0  0
   13.0210   -4.4760    0.0000 C   0  0
   13.0210   -5.3000    0.0000 C   0  0
   12.3070   -5.7130    0.0000 C   0  0
   11.5920   -5.3000    0.0000 C   0  0
   10.8780   -5.7130    0.0000 C   0  0
   10.1630   -5.3000    0.0000 C   0  0
   10.1630   -4.4760    0.0000 C   0  0
    9.4490   -4.0630    0.0000 C   0  0
    9.4490   -3.2380    0.0000 C   0  0
   10.1630   -2.8260    0.0000 C   0  0
   10.1630   -2.0010    0.0000 C   0  0
   10.8780   -1.5880    0.0000 C   0  0
   11.5920   -2.0010    0.0000 C   0  0
   12.3070   -1.5880    0.0000 C   0  0
   13.0210   -2.0010    0.0000 C   0  0
   13.0210   -2.8260    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07469

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14154

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   19.8100    2.4450    0.0000 O   0  0
   19.0960    2.8570    0.0000 C   0  0
   18.3810    2.4450    0.0000 C   0  0  2  0  0  0
   18.3810    1.6200    0.0000 C   0  0
   17.6670    1.2070    0.0000 O   0  0
   17.6670    2.8570    0.0000 O   0  0
   14.8090    3.6820    0.0000 C   0  0
   15.5230    4.0950    0.0000 C   0  0
   16.2380    3.6820    0.0000 C   0  0
   16.9520    4.0950    0.0000 C   0  0
   17.6670    3.6820    0.0000 C   0  0
   18.3810    4.0950    0.0000 C   0  0
   19.0960    3.6820    0.0000 C   0  0
   19.8100    4.0950    0.0000 C   0  0
   19.8100    4.9200    0.0000 C   0  0
   20.5250    5.3320    0.0000 C   0  0
   21.2390    4.9200    0.0000 C   0  0
   21.9540    5.3320    0.0000 C   0  0
   22.6680    4.9200    0.0000 C   0  0
   22.6680    4.0950    0.0000 C   0  0
   23.3820    3.6820    0.0000 C   0  0
   23.3820    2.8570    0.0000 C   0  0
   22.6680    2.4450    0.0000 C   0  0
   21.9540    2.8570    0.0000 C   0  0
   21.2390    2.4450    0.0000 C   0  0
   20.5250    2.8570    0.0000 C   0  0
   20.5250    3.6820    0.0000 O   0  0
    0.5190    2.8570    0.0000 C   0  0
    1.2340    2.4450    0.0000 C   0  0
    1.9480    2.8570    0.0000 C   0  0
    2.6630    2.4450    0.0000 C   0  0
    3.3770    2.8570    0.0000 C   0  0
    4.0920    2.4450    0.0000 C   0  0
    4.8060    2.8570    0.0000 C   0  0
    5.5210    2.4450    0.0000 C   0  0
    6.2350    2.8570    0.0000 C   0  0
    6.9500    2.4450    0.0000 C   0  0
    7.6640    2.8570    0.0000 C   0  0
    8.3790    2.4450    0.0000 C   0  0
    9.0930    2.8570    0.0000 C   0  0
    9.8080    2.4450    0.0000 C   0  0
   10.5220    2.8570    0.0000 C   0  0
   11.2360    2.4450    0.0000 C   0  0
   11.9510    2.8570    0.0000 C   0  0
   12.6650    2.4450    0.0000 C   0  0
   13.3800    2.8570    0.0000 C   0  0
   14.0940    2.4450    0.0000 C   0  0
   14.8090    2.8570    0.0000 C   0  0
   15.5230    2.4450    0.0000 C   0  0
   16.2380    2.8570    0.0000 C   0  0
   16.9520    2.4450    0.0000 C   0  0
   16.9520    1.6200    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/24:0/0:0)

> <Source_Id>
HMDB07470

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14155

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   18.0120   -8.1180    0.0000 O   0  0
   17.2980   -8.5310    0.0000 C   0  0
   16.5830   -8.1180    0.0000 C   0  0  2  0  0  0
   16.5830   -7.2930    0.0000 C   0  0
   15.8690   -6.8810    0.0000 O   0  0
   15.8690   -8.5310    0.0000 O   0  0
   18.0120   -0.6930    0.0000 C   0  0
   18.7270   -1.1060    0.0000 C   0  0
   18.7270   -1.9310    0.0000 C   0  0
   19.4410   -2.3430    0.0000 C   0  0
   19.4410   -3.1680    0.0000 C   0  0
   20.1560   -3.5810    0.0000 C   0  0
   20.1560   -4.4060    0.0000 C   0  0
   20.8700   -4.8180    0.0000 C   0  0
   21.5850   -4.4060    0.0000 C   0  0
   22.2990   -4.8180    0.0000 C   0  0
   22.2990   -5.6430    0.0000 C   0  0
   23.0140   -6.0560    0.0000 C   0  0
   23.0140   -6.8810    0.0000 C   0  0
   22.2990   -7.2930    0.0000 C   0  0
   22.2990   -8.1180    0.0000 C   0  0
   21.5850   -8.5310    0.0000 C   0  0
   20.8700   -8.1180    0.0000 C   0  0
   20.1560   -8.5310    0.0000 C   0  0
   19.4410   -8.1180    0.0000 C   0  0
   18.7270   -8.5310    0.0000 C   0  0
   18.7270   -9.3560    0.0000 O   0  0
    7.2950  -13.4810    0.0000 C   0  0
    6.5810  -13.0680    0.0000 C   0  0
    6.5810  -12.2430    0.0000 C   0  0
    5.8660  -11.8310    0.0000 C   0  0
    5.8660  -11.0060    0.0000 C   0  0
    5.1520  -10.5930    0.0000 C   0  0
    5.1520   -9.7680    0.0000 C   0  0
    4.4370   -9.3560    0.0000 C   0  0
    4.4370   -8.5310    0.0000 C   0  0
    5.1520   -8.1180    0.0000 C   0  0
    5.8660   -8.5310    0.0000 C   0  0
    6.5810   -8.1180    0.0000 C   0  0
    7.2950   -8.5310    0.0000 C   0  0
    8.0100   -8.1180    0.0000 C   0  0
    8.7240   -8.5310    0.0000 C   0  0
    9.4390   -8.1180    0.0000 C   0  0
   10.1530   -8.5310    0.0000 C   0  0
   10.8680   -8.1180    0.0000 C   0  0
   11.5820   -8.5310    0.0000 C   0  0
   12.2970   -8.1180    0.0000 C   0  0
   13.0110   -8.5310    0.0000 C   0  0
   13.7260   -8.1180    0.0000 C   0  0
   14.4400   -8.5310    0.0000 C   0  0
   15.1540   -8.1180    0.0000 C   0  0
   15.1540   -7.2930    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:3(5Z,8Z,11Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07471

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(5Z,8Z,11Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14156

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   24.3110   -6.6680    0.0000 C   0  0
   24.3110   -7.4930    0.0000 C   0  0  1  0  0  0
   23.5960   -7.9050    0.0000 C   0  0
   25.0250   -6.2550    0.0000 O   0  0
   22.8820   -7.4930    0.0000 O   0  0
   25.0250   -7.9050    0.0000 O   0  0
   19.3090   -8.7300    0.0000 C   0  0
   18.5950   -9.1430    0.0000 C   0  0
   18.5950   -9.9680    0.0000 C   0  0
   17.8800  -10.3800    0.0000 C   0  0
   17.8800  -11.2050    0.0000 C   0  0
   17.1660  -11.6180    0.0000 C   0  0
   16.4520  -11.2050    0.0000 C   0  0
   16.4520  -10.3800    0.0000 C   0  0
   15.7370   -9.9680    0.0000 C   0  0
   15.7370   -9.1430    0.0000 C   0  0
   16.4520   -8.7300    0.0000 C   0  0
   16.4520   -7.9050    0.0000 C   0  0
   17.1660   -7.4930    0.0000 C   0  0
   17.8800   -7.9050    0.0000 C   0  0
   18.5950   -7.4930    0.0000 C   0  0
   19.3090   -7.9050    0.0000 C   0  0
   20.0240   -7.4930    0.0000 C   0  0
   20.7380   -7.9050    0.0000 C   0  0
   21.4530   -7.4930    0.0000 C   0  0
   22.1670   -7.9050    0.0000 C   0  0
   22.1670   -8.7300    0.0000 O   0  0
   35.0280   -7.9050    0.0000 C   0  0
   34.3130   -7.4930    0.0000 C   0  0
   33.5990   -7.9050    0.0000 C   0  0
   32.8840   -7.4930    0.0000 C   0  0
   32.1700   -7.9050    0.0000 C   0  0
   31.4550   -7.4930    0.0000 C   0  0
   30.7410   -7.9050    0.0000 C   0  0
   30.0260   -7.4930    0.0000 C   0  0
   29.3120   -7.9050    0.0000 C   0  0
   28.5980   -7.4930    0.0000 C   0  0
   27.8830   -7.9050    0.0000 C   0  0
   27.1690   -7.4930    0.0000 C   0  0
   26.4540   -7.9050    0.0000 C   0  0
   25.7400   -7.4930    0.0000 C   0  0
   25.7400   -6.6680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/14:0/0:0)

> <Source_Id>
HMDB07472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14157

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   26.8290   -3.0910    0.0000 C   0  0
   26.8290   -2.2660    0.0000 C   0  0  1  0  0  0
   26.1140   -1.8530    0.0000 C   0  0
   27.5430   -3.5030    0.0000 O   0  0
   25.4000   -2.2660    0.0000 O   0  0
   27.5430   -1.8530    0.0000 O   0  0
   26.1140   -3.5030    0.0000 C   0  0
   25.4000   -3.0910    0.0000 C   0  0
   24.6850   -3.5030    0.0000 C   0  0
   23.9710   -3.0910    0.0000 C   0  0
   23.2560   -3.5030    0.0000 C   0  0
   23.2560   -4.3280    0.0000 C   0  0
   22.5420   -4.7410    0.0000 C   0  0
   21.8270   -4.3280    0.0000 C   0  0
   21.1130   -4.7410    0.0000 C   0  0
   20.3980   -4.3280    0.0000 C   0  0
   20.3980   -3.5030    0.0000 C   0  0
   19.6840   -3.0910    0.0000 C   0  0
   19.6840   -2.2660    0.0000 C   0  0
   20.3980   -1.8530    0.0000 C   0  0
   21.1130   -2.2660    0.0000 C   0  0
   21.8270   -1.8530    0.0000 C   0  0
   22.5420   -2.2660    0.0000 C   0  0
   23.2560   -1.8530    0.0000 C   0  0
   23.9710   -2.2660    0.0000 C   0  0
   24.6850   -1.8530    0.0000 C   0  0
   24.6850   -1.0280    0.0000 O   0  0
   33.2590    0.6220    0.0000 C   0  0
   33.9730    0.2090    0.0000 C   0  0
   33.9730   -0.6160    0.0000 C   0  0
   34.6880   -1.0280    0.0000 C   0  0
   34.6880   -1.8530    0.0000 C   0  0
   33.9730   -2.2660    0.0000 C   0  0
   33.2590   -1.8530    0.0000 C   0  0
   32.5440   -2.2660    0.0000 C   0  0
   31.8300   -1.8530    0.0000 C   0  0
   31.1160   -2.2660    0.0000 C   0  0
   30.4010   -1.8530    0.0000 C   0  0
   29.6870   -2.2660    0.0000 C   0  0
   28.9720   -1.8530    0.0000 C   0  0
   28.2580   -2.2660    0.0000 C   0  0
   28.2580   -3.0910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07473

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14158

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   27.2240   -2.9980    0.0000 C   0  0
   27.2240   -2.1730    0.0000 C   0  0  1  0  0  0
   26.5100   -1.7600    0.0000 C   0  0
   27.9390   -3.4100    0.0000 O   0  0
   25.7950   -2.1730    0.0000 O   0  0
   27.9390   -1.7600    0.0000 O   0  0
   26.5100   -3.4100    0.0000 C   0  0
   25.7950   -2.9980    0.0000 C   0  0
   25.0810   -3.4100    0.0000 C   0  0
   24.3660   -2.9980    0.0000 C   0  0
   23.6520   -3.4100    0.0000 C   0  0
   23.6520   -4.2350    0.0000 C   0  0
   22.9380   -4.6480    0.0000 C   0  0
   22.2230   -4.2350    0.0000 C   0  0
   21.5090   -4.6480    0.0000 C   0  0
   20.7940   -4.2350    0.0000 C   0  0
   20.7940   -3.4100    0.0000 C   0  0
   20.0800   -2.9980    0.0000 C   0  0
   20.0800   -2.1730    0.0000 C   0  0
   20.7940   -1.7600    0.0000 C   0  0
   21.5090   -2.1730    0.0000 C   0  0
   22.2230   -1.7600    0.0000 C   0  0
   22.9380   -2.1730    0.0000 C   0  0
   23.6520   -1.7600    0.0000 C   0  0
   24.3660   -2.1730    0.0000 C   0  0
   25.0810   -1.7600    0.0000 C   0  0
   25.0810   -0.9350    0.0000 O   0  0
   38.6560   -2.1730    0.0000 C   0  0
   37.9410   -1.7600    0.0000 C   0  0
   37.2270   -2.1730    0.0000 C   0  0
   36.5120   -1.7600    0.0000 C   0  0
   35.7980   -2.1730    0.0000 C   0  0
   35.0840   -1.7600    0.0000 C   0  0
   34.3690   -2.1730    0.0000 C   0  0
   33.6550   -1.7600    0.0000 C   0  0
   32.9400   -2.1730    0.0000 C   0  0
   32.2260   -1.7600    0.0000 C   0  0
   31.5110   -2.1730    0.0000 C   0  0
   30.7970   -1.7600    0.0000 C   0  0
   30.0820   -2.1730    0.0000 C   0  0
   29.3680   -1.7600    0.0000 C   0  0
   28.6530   -2.1730    0.0000 C   0  0
   28.6530   -2.9980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/15:0/0:0)

> <Source_Id>
HMDB07474

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14159

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   24.5670   -6.9600    0.0000 C   0  0
   24.5670   -7.7850    0.0000 C   0  0  1  0  0  0
   23.8530   -8.1970    0.0000 C   0  0
   25.2820   -6.5470    0.0000 O   0  0
   23.1380   -7.7850    0.0000 O   0  0
   25.2820   -8.1970    0.0000 O   0  0
   19.5660   -9.0220    0.0000 C   0  0
   18.8520   -9.4350    0.0000 C   0  0
   18.8520  -10.2600    0.0000 C   0  0
   18.1370  -10.6720    0.0000 C   0  0
   18.1370  -11.4970    0.0000 C   0  0
   17.4230  -11.9100    0.0000 C   0  0
   16.7080  -11.4970    0.0000 C   0  0
   16.7080  -10.6720    0.0000 C   0  0
   15.9940  -10.2600    0.0000 C   0  0
   15.9940   -9.4350    0.0000 C   0  0
   16.7080   -9.0220    0.0000 C   0  0
   16.7080   -8.1970    0.0000 C   0  0
   17.4230   -7.7850    0.0000 C   0  0
   18.1370   -8.1970    0.0000 C   0  0
   18.8520   -7.7850    0.0000 C   0  0
   19.5660   -8.1970    0.0000 C   0  0
   20.2810   -7.7850    0.0000 C   0  0
   20.9950   -8.1970    0.0000 C   0  0
   21.7100   -7.7850    0.0000 C   0  0
   22.4240   -8.1970    0.0000 C   0  0
   22.4240   -9.0220    0.0000 O   0  0
   36.7130   -8.1970    0.0000 C   0  0
   35.9990   -7.7850    0.0000 C   0  0
   35.2840   -8.1970    0.0000 C   0  0
   34.5700   -7.7850    0.0000 C   0  0
   33.8560   -8.1970    0.0000 C   0  0
   33.1410   -7.7850    0.0000 C   0  0
   32.4270   -8.1970    0.0000 C   0  0
   31.7120   -7.7850    0.0000 C   0  0
   30.9980   -8.1970    0.0000 C   0  0
   30.2830   -7.7850    0.0000 C   0  0
   29.5690   -8.1970    0.0000 C   0  0
   28.8540   -7.7850    0.0000 C   0  0
   28.1400   -8.1970    0.0000 C   0  0
   27.4250   -7.7850    0.0000 C   0  0
   26.7110   -8.1970    0.0000 C   0  0
   25.9960   -7.7850    0.0000 C   0  0
   25.9960   -6.9600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/16:0/0:0)

> <Source_Id>
HMDB07475

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14160

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.7390   -2.8240    0.0000 C   0  0
   26.7390   -1.9990    0.0000 C   0  0  1  0  0  0
   26.0250   -1.5860    0.0000 C   0  0
   27.4540   -3.2360    0.0000 O   0  0
   25.3100   -1.9990    0.0000 O   0  0
   27.4540   -1.5860    0.0000 O   0  0
   26.0250   -3.2360    0.0000 C   0  0
   25.3100   -2.8240    0.0000 C   0  0
   24.5960   -3.2360    0.0000 C   0  0
   23.8820   -2.8240    0.0000 C   0  0
   23.1670   -3.2360    0.0000 C   0  0
   23.1670   -4.0610    0.0000 C   0  0
   22.4520   -4.4740    0.0000 C   0  0
   21.7380   -4.0610    0.0000 C   0  0
   21.0240   -4.4740    0.0000 C   0  0
   20.3090   -4.0610    0.0000 C   0  0
   20.3090   -3.2360    0.0000 C   0  0
   19.5950   -2.8240    0.0000 C   0  0
   19.5950   -1.9990    0.0000 C   0  0
   20.3090   -1.5860    0.0000 C   0  0
   21.0240   -1.9990    0.0000 C   0  0
   21.7380   -1.5860    0.0000 C   0  0
   22.4520   -1.9990    0.0000 C   0  0
   23.1670   -1.5860    0.0000 C   0  0
   23.8820   -1.9990    0.0000 C   0  0
   24.5960   -1.5860    0.0000 C   0  0
   24.5960   -0.7610    0.0000 O   0  0
   32.4550    2.1260    0.0000 C   0  0
   33.1700    1.7140    0.0000 C   0  0
   33.1700    0.8890    0.0000 C   0  0
   33.8840    0.4760    0.0000 C   0  0
   33.8840   -0.3490    0.0000 C   0  0
   34.5980   -0.7610    0.0000 C   0  0
   34.5980   -1.5860    0.0000 C   0  0
   33.8840   -1.9990    0.0000 C   0  0
   33.1700   -1.5860    0.0000 C   0  0
   32.4550   -1.9990    0.0000 C   0  0
   31.7410   -1.5860    0.0000 C   0  0
   31.0260   -1.9990    0.0000 C   0  0
   30.3120   -1.5860    0.0000 C   0  0
   29.5970   -1.9990    0.0000 C   0  0
   28.8830   -1.5860    0.0000 C   0  0
   28.1680   -1.9990    0.0000 C   0  0
   28.1680   -2.8240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07476

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14161

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.7940   -7.2580    0.0000 C   0  0
   24.7940   -8.0820    0.0000 C   0  0  1  0  0  0
   24.0800   -8.4950    0.0000 C   0  0
   25.5080   -6.8450    0.0000 O   0  0
   23.3650   -8.0820    0.0000 O   0  0
   25.5080   -8.4950    0.0000 O   0  0
   19.7930   -9.3200    0.0000 C   0  0
   19.0780   -9.7320    0.0000 C   0  0
   19.0780  -10.5580    0.0000 C   0  0
   18.3640  -10.9700    0.0000 C   0  0
   18.3640  -11.7950    0.0000 C   0  0
   17.6490  -12.2080    0.0000 C   0  0
   16.9350  -11.7950    0.0000 C   0  0
   16.9350  -10.9700    0.0000 C   0  0
   16.2200  -10.5580    0.0000 C   0  0
   16.2200   -9.7320    0.0000 C   0  0
   16.9350   -9.3200    0.0000 C   0  0
   16.9350   -8.4950    0.0000 C   0  0
   17.6490   -8.0820    0.0000 C   0  0
   18.3640   -8.4950    0.0000 C   0  0
   19.0780   -8.0820    0.0000 C   0  0
   19.7930   -8.4950    0.0000 C   0  0
   20.5070   -8.0820    0.0000 C   0  0
   21.2220   -8.4950    0.0000 C   0  0
   21.9360   -8.0820    0.0000 C   0  0
   22.6510   -8.4950    0.0000 C   0  0
   22.6510   -9.3200    0.0000 O   0  0
   38.3690   -8.4950    0.0000 C   0  0
   37.6540   -8.0820    0.0000 C   0  0
   36.9400   -8.4950    0.0000 C   0  0
   36.2260   -8.0820    0.0000 C   0  0
   35.5110   -8.4950    0.0000 C   0  0
   34.7970   -8.0820    0.0000 C   0  0
   34.0820   -8.4950    0.0000 C   0  0
   33.3680   -8.0820    0.0000 C   0  0
   32.6530   -8.4950    0.0000 C   0  0
   31.9390   -8.0820    0.0000 C   0  0
   31.2240   -8.4950    0.0000 C   0  0
   30.5100   -8.0820    0.0000 C   0  0
   29.7950   -8.4950    0.0000 C   0  0
   29.0810   -8.0820    0.0000 C   0  0
   28.3660   -8.4950    0.0000 C   0  0
   27.6520   -8.0820    0.0000 C   0  0
   26.9380   -8.4950    0.0000 C   0  0
   26.2230   -8.0820    0.0000 C   0  0
   26.2230   -7.2580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:0/0:0)

> <Source_Id>
HMDB07477

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14162

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.9390   -2.5640    0.0000 C   0  0
   26.9390   -1.7390    0.0000 C   0  0  1  0  0  0
   26.2250   -1.3270    0.0000 C   0  0
   27.6540   -2.9770    0.0000 O   0  0
   25.5100   -1.7390    0.0000 O   0  0
   27.6540   -1.3270    0.0000 O   0  0
   26.2250   -2.9770    0.0000 C   0  0
   25.5100   -2.5640    0.0000 C   0  0
   24.7960   -2.9770    0.0000 C   0  0
   24.0810   -2.5640    0.0000 C   0  0
   23.3670   -2.9770    0.0000 C   0  0
   23.3670   -3.8020    0.0000 C   0  0
   22.6520   -4.2140    0.0000 C   0  0
   21.9380   -3.8020    0.0000 C   0  0
   21.2230   -4.2140    0.0000 C   0  0
   20.5090   -3.8020    0.0000 C   0  0
   20.5090   -2.9770    0.0000 C   0  0
   19.7940   -2.5640    0.0000 C   0  0
   19.7940   -1.7390    0.0000 C   0  0
   20.5090   -1.3270    0.0000 C   0  0
   21.2230   -1.7390    0.0000 C   0  0
   21.9380   -1.3270    0.0000 C   0  0
   22.6520   -1.7390    0.0000 C   0  0
   23.3670   -1.3270    0.0000 C   0  0
   24.0810   -1.7390    0.0000 C   0  0
   24.7960   -1.3270    0.0000 C   0  0
   24.7960   -0.5020    0.0000 O   0  0
   34.0840    2.3860    0.0000 C   0  0
   34.7980    1.9730    0.0000 C   0  0
   34.7980    1.1480    0.0000 C   0  0
   35.5130    0.7360    0.0000 C   0  0
   35.5130   -0.0890    0.0000 C   0  0
   36.2270   -0.5020    0.0000 C   0  0
   36.2270   -1.3270    0.0000 C   0  0
   35.5130   -1.7390    0.0000 C   0  0
   34.7980   -1.3270    0.0000 C   0  0
   34.0840   -1.7390    0.0000 C   0  0
   33.3690   -1.3270    0.0000 C   0  0
   32.6550   -1.7390    0.0000 C   0  0
   31.9400   -1.3270    0.0000 C   0  0
   31.2260   -1.7390    0.0000 C   0  0
   30.5120   -1.3270    0.0000 C   0  0
   29.7970   -1.7390    0.0000 C   0  0
   29.0820   -1.3270    0.0000 C   0  0
   28.3680   -1.7390    0.0000 C   0  0
   28.3680   -2.5640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07478

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14163

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.5440   -2.5490    0.0000 C   0  0
   26.5440   -1.7240    0.0000 C   0  0  1  0  0  0
   25.8300   -1.3110    0.0000 C   0  0
   27.2590   -2.9610    0.0000 O   0  0
   25.1150   -1.7240    0.0000 O   0  0
   27.2590   -1.3110    0.0000 O   0  0
   25.8300   -2.9610    0.0000 C   0  0
   25.1150   -2.5490    0.0000 C   0  0
   24.4010   -2.9610    0.0000 C   0  0
   23.6860   -2.5490    0.0000 C   0  0
   22.9720   -2.9610    0.0000 C   0  0
   22.9720   -3.7860    0.0000 C   0  0
   22.2570   -4.1990    0.0000 C   0  0
   21.5430   -3.7860    0.0000 C   0  0
   20.8280   -4.1990    0.0000 C   0  0
   20.1140   -3.7860    0.0000 C   0  0
   20.1140   -2.9610    0.0000 C   0  0
   19.3990   -2.5490    0.0000 C   0  0
   19.3990   -1.7240    0.0000 C   0  0
   20.1140   -1.3110    0.0000 C   0  0
   20.8280   -1.7240    0.0000 C   0  0
   21.5430   -1.3110    0.0000 C   0  0
   22.2570   -1.7240    0.0000 C   0  0
   22.9720   -1.3110    0.0000 C   0  0
   23.6860   -1.7240    0.0000 C   0  0
   24.4010   -1.3110    0.0000 C   0  0
   24.4010   -0.4860    0.0000 O   0  0
   31.5450    3.6390    0.0000 C   0  0
   32.2600    3.2260    0.0000 C   0  0
   32.2600    2.4010    0.0000 C   0  0
   32.9740    1.9890    0.0000 C   0  0
   32.9740    1.1640    0.0000 C   0  0
   33.6890    0.7510    0.0000 C   0  0
   33.6890   -0.0740    0.0000 C   0  0
   34.4030   -0.4860    0.0000 C   0  0
   34.4030   -1.3110    0.0000 C   0  0
   33.6890   -1.7240    0.0000 C   0  0
   32.9740   -1.3110    0.0000 C   0  0
   32.2600   -1.7240    0.0000 C   0  0
   31.5450   -1.3110    0.0000 C   0  0
   30.8310   -1.7240    0.0000 C   0  0
   30.1160   -1.3110    0.0000 C   0  0
   29.4020   -1.7240    0.0000 C   0  0
   28.6880   -1.3110    0.0000 C   0  0
   27.9730   -1.7240    0.0000 C   0  0
   27.9730   -2.5490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07479

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14164

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.7280   -2.6250    0.0000 C   0  0
   26.7280   -1.8000    0.0000 C   0  0  1  0  0  0
   26.0140   -1.3870    0.0000 C   0  0
   27.4430   -3.0370    0.0000 O   0  0
   25.3000   -1.8000    0.0000 O   0  0
   27.4430   -1.3870    0.0000 O   0  0
   26.0140   -3.0370    0.0000 C   0  0
   25.3000   -2.6250    0.0000 C   0  0
   24.5850   -3.0370    0.0000 C   0  0
   23.8710   -2.6250    0.0000 C   0  0
   23.1560   -3.0370    0.0000 C   0  0
   23.1560   -3.8620    0.0000 C   0  0
   22.4420   -4.2750    0.0000 C   0  0
   21.7270   -3.8620    0.0000 C   0  0
   21.0130   -4.2750    0.0000 C   0  0
   20.2980   -3.8620    0.0000 C   0  0
   20.2980   -3.0370    0.0000 C   0  0
   19.5840   -2.6250    0.0000 C   0  0
   19.5840   -1.8000    0.0000 C   0  0
   20.2980   -1.3870    0.0000 C   0  0
   21.0130   -1.8000    0.0000 C   0  0
   21.7270   -1.3870    0.0000 C   0  0
   22.4420   -1.8000    0.0000 C   0  0
   23.1560   -1.3870    0.0000 C   0  0
   23.8710   -1.8000    0.0000 C   0  0
   24.5850   -1.3870    0.0000 C   0  0
   24.5850   -0.5620    0.0000 O   0  0
   31.7300    1.0880    0.0000 C   0  0
   32.4440    0.6750    0.0000 C   0  0
   33.1590    1.0880    0.0000 C   0  0
   33.8730    0.6750    0.0000 C   0  0
   34.5880    1.0880    0.0000 C   0  0
   35.3020    0.6750    0.0000 C   0  0
   35.3020   -0.1500    0.0000 C   0  0
   34.5880   -0.5620    0.0000 C   0  0
   34.5880   -1.3870    0.0000 C   0  0
   33.8730   -1.8000    0.0000 C   0  0
   33.1590   -1.3870    0.0000 C   0  0
   32.4440   -1.8000    0.0000 C   0  0
   31.7300   -1.3870    0.0000 C   0  0
   31.0150   -1.8000    0.0000 C   0  0
   30.3010   -1.3870    0.0000 C   0  0
   29.5860   -1.8000    0.0000 C   0  0
   28.8720   -1.3870    0.0000 C   0  0
   28.1570   -1.8000    0.0000 C   0  0
   28.1570   -2.6250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07480

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14165

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.0300   -6.1690    0.0000 C   0  0
   24.0300   -6.9940    0.0000 C   0  0  1  0  0  0
   23.3160   -7.4070    0.0000 C   0  0
   24.7450   -5.7570    0.0000 O   0  0
   22.6020   -6.9940    0.0000 O   0  0
   24.7450   -7.4070    0.0000 O   0  0
   19.0290   -8.2320    0.0000 C   0  0
   18.3150   -8.6440    0.0000 C   0  0
   18.3150   -9.4690    0.0000 C   0  0
   17.6000   -9.8820    0.0000 C   0  0
   17.6000  -10.7070    0.0000 C   0  0
   16.8860  -11.1190    0.0000 C   0  0
   16.1710  -10.7070    0.0000 C   0  0
   16.1710   -9.8820    0.0000 C   0  0
   15.4570   -9.4690    0.0000 C   0  0
   15.4570   -8.6440    0.0000 C   0  0
   16.1710   -8.2320    0.0000 C   0  0
   16.1710   -7.4070    0.0000 C   0  0
   16.8860   -6.9940    0.0000 C   0  0
   17.6000   -7.4070    0.0000 C   0  0
   18.3150   -6.9940    0.0000 C   0  0
   19.0290   -7.4070    0.0000 C   0  0
   19.7440   -6.9940    0.0000 C   0  0
   20.4580   -7.4070    0.0000 C   0  0
   21.1730   -6.9940    0.0000 C   0  0
   21.8870   -7.4070    0.0000 C   0  0
   21.8870   -8.2320    0.0000 O   0  0
   26.8880   -6.1690    0.0000 C   0  0
   27.6030   -5.7570    0.0000 C   0  0
   27.6030   -4.9320    0.0000 C   0  0
   28.3170   -4.5190    0.0000 C   0  0
   28.3170   -3.6940    0.0000 C   0  0
   29.0320   -3.2820    0.0000 C   0  0
   29.7460   -3.6940    0.0000 C   0  0
   29.7460   -4.5190    0.0000 C   0  0
   30.4610   -4.9320    0.0000 C   0  0
   30.4610   -5.7570    0.0000 C   0  0
   29.7460   -6.1690    0.0000 C   0  0
   29.7460   -6.9940    0.0000 C   0  0
   29.0320   -7.4070    0.0000 C   0  0
   28.3170   -6.9940    0.0000 C   0  0
   27.6030   -7.4070    0.0000 C   0  0
   26.8880   -6.9940    0.0000 C   0  0
   26.1740   -7.4070    0.0000 C   0  0
   25.4590   -6.9940    0.0000 C   0  0
   25.4590   -6.1690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07481

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14166

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   26.7280   -2.5120    0.0000 C   0  0
   26.7280   -1.6870    0.0000 C   0  0  1  0  0  0
   26.0140   -1.2750    0.0000 C   0  0
   27.4430   -2.9250    0.0000 O   0  0
   25.3000   -1.6870    0.0000 O   0  0
   27.4430   -1.2750    0.0000 O   0  0
   26.0140   -2.9250    0.0000 C   0  0
   25.3000   -2.5120    0.0000 C   0  0
   24.5850   -2.9250    0.0000 C   0  0
   23.8710   -2.5120    0.0000 C   0  0
   23.1560   -2.9250    0.0000 C   0  0
   23.1560   -3.7500    0.0000 C   0  0
   22.4420   -4.1620    0.0000 C   0  0
   21.7270   -3.7500    0.0000 C   0  0
   21.0130   -4.1620    0.0000 C   0  0
   20.2980   -3.7500    0.0000 C   0  0
   20.2980   -2.9250    0.0000 C   0  0
   19.5840   -2.5120    0.0000 C   0  0
   19.5840   -1.6870    0.0000 C   0  0
   20.2980   -1.2750    0.0000 C   0  0
   21.0130   -1.6870    0.0000 C   0  0
   21.7270   -1.2750    0.0000 C   0  0
   22.4420   -1.6870    0.0000 C   0  0
   23.1560   -1.2750    0.0000 C   0  0
   23.8710   -1.6870    0.0000 C   0  0
   24.5850   -1.2750    0.0000 C   0  0
   24.5850   -0.4500    0.0000 O   0  0
   32.4440    2.4380    0.0000 C   0  0
   33.1590    2.0250    0.0000 C   0  0
   33.8730    2.4380    0.0000 C   0  0
   34.5880    2.0250    0.0000 C   0  0
   34.5880    1.2000    0.0000 C   0  0
   35.3020    0.7880    0.0000 C   0  0
   35.3020   -0.0370    0.0000 C   0  0
   34.5880   -0.4500    0.0000 C   0  0
   34.5880   -1.2750    0.0000 C   0  0
   33.8730   -1.6870    0.0000 C   0  0
   33.1590   -1.2750    0.0000 C   0  0
   32.4440   -1.6870    0.0000 C   0  0
   31.7300   -1.2750    0.0000 C   0  0
   31.0150   -1.6870    0.0000 C   0  0
   30.3010   -1.2750    0.0000 C   0  0
   29.5860   -1.6870    0.0000 C   0  0
   28.8720   -1.2750    0.0000 C   0  0
   28.1570   -1.6870    0.0000 C   0  0
   28.1570   -2.5120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07482

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14167

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.0300   -6.0390    0.0000 C   0  0
   24.0300   -6.8640    0.0000 C   0  0  1  0  0  0
   23.3160   -7.2760    0.0000 C   0  0
   24.7450   -5.6260    0.0000 O   0  0
   22.6020   -6.8640    0.0000 O   0  0
   24.7450   -7.2760    0.0000 O   0  0
   19.0290   -8.1020    0.0000 C   0  0
   18.3150   -8.5140    0.0000 C   0  0
   18.3150   -9.3390    0.0000 C   0  0
   17.6000   -9.7520    0.0000 C   0  0
   17.6000  -10.5760    0.0000 C   0  0
   16.8860  -10.9890    0.0000 C   0  0
   16.1710  -10.5760    0.0000 C   0  0
   16.1710   -9.7520    0.0000 C   0  0
   15.4570   -9.3390    0.0000 C   0  0
   15.4570   -8.5140    0.0000 C   0  0
   16.1710   -8.1020    0.0000 C   0  0
   16.1710   -7.2760    0.0000 C   0  0
   16.8860   -6.8640    0.0000 C   0  0
   17.6000   -7.2760    0.0000 C   0  0
   18.3150   -6.8640    0.0000 C   0  0
   19.0290   -7.2760    0.0000 C   0  0
   19.7440   -6.8640    0.0000 C   0  0
   20.4580   -7.2760    0.0000 C   0  0
   21.1730   -6.8640    0.0000 C   0  0
   21.8870   -7.2760    0.0000 C   0  0
   21.8870   -8.1020    0.0000 O   0  0
   26.1740   -4.8020    0.0000 C   0  0
   26.8880   -4.3890    0.0000 C   0  0
   26.8880   -3.5640    0.0000 C   0  0
   27.6030   -3.1520    0.0000 C   0  0
   28.3170   -3.5640    0.0000 C   0  0
   29.0320   -3.1520    0.0000 C   0  0
   29.7460   -3.5640    0.0000 C   0  0
   29.7460   -4.3890    0.0000 C   0  0
   30.4610   -4.8020    0.0000 C   0  0
   30.4610   -5.6260    0.0000 C   0  0
   29.7460   -6.0390    0.0000 C   0  0
   29.7460   -6.8640    0.0000 C   0  0
   29.0320   -7.2760    0.0000 C   0  0
   28.3170   -6.8640    0.0000 C   0  0
   27.6030   -7.2760    0.0000 C   0  0
   26.8880   -6.8640    0.0000 C   0  0
   26.1740   -7.2760    0.0000 C   0  0
   25.4590   -6.8640    0.0000 C   0  0
   25.4590   -6.0390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07483

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14168

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   24.9940   -7.5600    0.0000 C   0  0
   24.9940   -8.3850    0.0000 C   0  0  1  0  0  0
   24.2800   -8.7980    0.0000 C   0  0
   25.7090   -7.1480    0.0000 O   0  0
   23.5660   -8.3850    0.0000 O   0  0
   25.7090   -8.7980    0.0000 O   0  0
   19.9930   -9.6220    0.0000 C   0  0
   19.2790  -10.0350    0.0000 C   0  0
   19.2790  -10.8600    0.0000 C   0  0
   18.5640  -11.2720    0.0000 C   0  0
   18.5640  -12.0980    0.0000 C   0  0
   17.8500  -12.5100    0.0000 C   0  0
   17.1350  -12.0980    0.0000 C   0  0
   17.1350  -11.2720    0.0000 C   0  0
   16.4210  -10.8600    0.0000 C   0  0
   16.4210  -10.0350    0.0000 C   0  0
   17.1350   -9.6220    0.0000 C   0  0
   17.1350   -8.7980    0.0000 C   0  0
   17.8500   -8.3850    0.0000 C   0  0
   18.5640   -8.7980    0.0000 C   0  0
   19.2790   -8.3850    0.0000 C   0  0
   19.9930   -8.7980    0.0000 C   0  0
   20.7080   -8.3850    0.0000 C   0  0
   21.4220   -8.7980    0.0000 C   0  0
   22.1360   -8.3850    0.0000 C   0  0
   22.8510   -8.7980    0.0000 C   0  0
   22.8510   -9.6220    0.0000 O   0  0
   39.9980   -8.7980    0.0000 C   0  0
   39.2840   -8.3850    0.0000 C   0  0
   38.5690   -8.7980    0.0000 C   0  0
   37.8550   -8.3850    0.0000 C   0  0
   37.1400   -8.7980    0.0000 C   0  0
   36.4260   -8.3850    0.0000 C   0  0
   35.7120   -8.7980    0.0000 C   0  0
   34.9970   -8.3850    0.0000 C   0  0
   34.2820   -8.7980    0.0000 C   0  0
   33.5680   -8.3850    0.0000 C   0  0
   32.8540   -8.7980    0.0000 C   0  0
   32.1390   -8.3850    0.0000 C   0  0
   31.4250   -8.7980    0.0000 C   0  0
   30.7100   -8.3850    0.0000 C   0  0
   29.9960   -8.7980    0.0000 C   0  0
   29.2810   -8.3850    0.0000 C   0  0
   28.5670   -8.7980    0.0000 C   0  0
   27.8520   -8.3850    0.0000 C   0  0
   27.1380   -8.7980    0.0000 C   0  0
   26.4230   -8.3850    0.0000 C   0  0
   26.4230   -7.5600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:0/0:0)

> <Source_Id>
HMDB07484

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14169

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.7360   -2.2820    0.0000 C   0  0
   26.7360   -1.4570    0.0000 C   0  0  1  0  0  0
   26.0210   -1.0450    0.0000 C   0  0
   27.4500   -2.6950    0.0000 O   0  0
   25.3070   -1.4570    0.0000 O   0  0
   27.4500   -1.0450    0.0000 O   0  0
   26.0210   -2.6950    0.0000 C   0  0
   25.3070   -2.2820    0.0000 C   0  0
   24.5920   -2.6950    0.0000 C   0  0
   23.8780   -2.2820    0.0000 C   0  0
   23.1640   -2.6950    0.0000 C   0  0
   23.1640   -3.5200    0.0000 C   0  0
   22.4490   -3.9320    0.0000 C   0  0
   21.7350   -3.5200    0.0000 C   0  0
   21.0200   -3.9320    0.0000 C   0  0
   20.3060   -3.5200    0.0000 C   0  0
   20.3060   -2.6950    0.0000 C   0  0
   19.5910   -2.2820    0.0000 C   0  0
   19.5910   -1.4570    0.0000 C   0  0
   20.3060   -1.0450    0.0000 C   0  0
   21.0200   -1.4570    0.0000 C   0  0
   21.7350   -1.0450    0.0000 C   0  0
   22.4490   -1.4570    0.0000 C   0  0
   23.1640   -1.0450    0.0000 C   0  0
   23.8780   -1.4570    0.0000 C   0  0
   24.5920   -1.0450    0.0000 C   0  0
   24.5920   -0.2200    0.0000 O   0  0
   33.1660    3.9050    0.0000 C   0  0
   33.8810    3.4930    0.0000 C   0  0
   33.8810    2.6680    0.0000 C   0  0
   34.5950    2.2550    0.0000 C   0  0
   34.5950    1.4300    0.0000 C   0  0
   35.3100    1.0180    0.0000 C   0  0
   35.3100    0.1930    0.0000 C   0  0
   36.0240   -0.2200    0.0000 C   0  0
   36.0240   -1.0450    0.0000 C   0  0
   35.3100   -1.4570    0.0000 C   0  0
   34.5950   -1.0450    0.0000 C   0  0
   33.8810   -1.4570    0.0000 C   0  0
   33.1660   -1.0450    0.0000 C   0  0
   32.4520   -1.4570    0.0000 C   0  0
   31.7370   -1.0450    0.0000 C   0  0
   31.0230   -1.4570    0.0000 C   0  0
   30.3080   -1.0450    0.0000 C   0  0
   29.5940   -1.4570    0.0000 C   0  0
   28.8790   -1.0450    0.0000 C   0  0
   28.1650   -1.4570    0.0000 C   0  0
   28.1650   -2.2820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07485

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14170

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.9130   -2.3550    0.0000 C   0  0
   26.9130   -1.5300    0.0000 C   0  0  1  0  0  0
   26.1980   -1.1180    0.0000 C   0  0
   27.6270   -2.7680    0.0000 O   0  0
   25.4840   -1.5300    0.0000 O   0  0
   27.6270   -1.1180    0.0000 O   0  0
   26.1980   -2.7680    0.0000 C   0  0
   25.4840   -2.3550    0.0000 C   0  0
   24.7690   -2.7680    0.0000 C   0  0
   24.0550   -2.3550    0.0000 C   0  0
   23.3400   -2.7680    0.0000 C   0  0
   23.3400   -3.5920    0.0000 C   0  0
   22.6260   -4.0050    0.0000 C   0  0
   21.9110   -3.5920    0.0000 C   0  0
   21.1970   -4.0050    0.0000 C   0  0
   20.4820   -3.5920    0.0000 C   0  0
   20.4820   -2.7680    0.0000 C   0  0
   19.7680   -2.3550    0.0000 C   0  0
   19.7680   -1.5300    0.0000 C   0  0
   20.4820   -1.1180    0.0000 C   0  0
   21.1970   -1.5300    0.0000 C   0  0
   21.9110   -1.1180    0.0000 C   0  0
   22.6260   -1.5300    0.0000 C   0  0
   23.3400   -1.1180    0.0000 C   0  0
   24.0550   -1.5300    0.0000 C   0  0
   24.7690   -1.1180    0.0000 C   0  0
   24.7690   -0.2920    0.0000 O   0  0
   33.3430    1.3580    0.0000 C   0  0
   34.0570    0.9450    0.0000 C   0  0
   34.7720    1.3580    0.0000 C   0  0
   35.4860    0.9450    0.0000 C   0  0
   36.2010    1.3580    0.0000 C   0  0
   36.9150    0.9450    0.0000 C   0  0
   36.9150    0.1200    0.0000 C   0  0
   36.2010   -0.2920    0.0000 C   0  0
   36.2010   -1.1180    0.0000 C   0  0
   35.4860   -1.5300    0.0000 C   0  0
   34.7720   -1.1180    0.0000 C   0  0
   34.0570   -1.5300    0.0000 C   0  0
   33.3430   -1.1180    0.0000 C   0  0
   32.6290   -1.5300    0.0000 C   0  0
   31.9140   -1.1180    0.0000 C   0  0
   31.2000   -1.5300    0.0000 C   0  0
   30.4850   -1.1180    0.0000 C   0  0
   29.7710   -1.5300    0.0000 C   0  0
   29.0560   -1.1180    0.0000 C   0  0
   28.3420   -1.5300    0.0000 C   0  0
   28.3420   -2.3550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07486

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14171

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.3220   -2.2900    0.0000 C   0  0
   25.3220   -1.4660    0.0000 C   0  0  1  0  0  0
   24.6070   -1.0530    0.0000 C   0  0
   26.0360   -2.7030    0.0000 O   0  0
   23.8930   -1.4660    0.0000 O   0  0
   26.0360   -1.0530    0.0000 O   0  0
   24.6070   -2.7030    0.0000 C   0  0
   23.8930   -2.2900    0.0000 C   0  0
   23.1780   -2.7030    0.0000 C   0  0
   22.4640   -2.2900    0.0000 C   0  0
   21.7490   -2.7030    0.0000 C   0  0
   21.7490   -3.5280    0.0000 C   0  0
   21.0350   -3.9400    0.0000 C   0  0
   20.3200   -3.5280    0.0000 C   0  0
   19.6060   -3.9400    0.0000 C   0  0
   18.8910   -3.5280    0.0000 C   0  0
   18.8910   -2.7030    0.0000 C   0  0
   18.1770   -2.2900    0.0000 C   0  0
   18.1770   -1.4660    0.0000 C   0  0
   18.8910   -1.0530    0.0000 C   0  0
   19.6060   -1.4660    0.0000 C   0  0
   20.3200   -1.0530    0.0000 C   0  0
   21.0350   -1.4660    0.0000 C   0  0
   21.7490   -1.0530    0.0000 C   0  0
   22.4640   -1.4660    0.0000 C   0  0
   23.1780   -1.0530    0.0000 C   0  0
   23.1780   -0.2280    0.0000 O   0  0
   26.0360    6.3720    0.0000 C   0  0
   26.7510    5.9600    0.0000 C   0  0
   26.7510    5.1340    0.0000 C   0  0
   27.4650    4.7220    0.0000 C   0  0
   27.4650    3.8970    0.0000 C   0  0
   28.1800    3.4840    0.0000 C   0  0
   28.1800    2.6600    0.0000 C   0  0
   28.8940    2.2470    0.0000 C   0  0
   29.6080    2.6600    0.0000 C   0  0
   30.3230    2.2470    0.0000 C   0  0
   30.3230    1.4220    0.0000 C   0  0
   31.0370    1.0100    0.0000 C   0  0
   31.0370    0.1840    0.0000 C   0  0
   30.3230   -0.2280    0.0000 C   0  0
   30.3230   -1.0530    0.0000 C   0  0
   29.6080   -1.4660    0.0000 C   0  0
   28.8940   -1.0530    0.0000 C   0  0
   28.1800   -1.4660    0.0000 C   0  0
   27.4650   -1.0530    0.0000 C   0  0
   26.7510   -1.4660    0.0000 C   0  0
   26.7510   -2.2900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07487

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14172

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   24.2620   -6.5160    0.0000 C   0  0
   24.2620   -7.3410    0.0000 C   0  0  1  0  0  0
   23.5480   -7.7540    0.0000 C   0  0
   24.9760   -6.1040    0.0000 O   0  0
   22.8330   -7.3410    0.0000 O   0  0
   24.9760   -7.7540    0.0000 O   0  0
   19.2610   -8.5790    0.0000 C   0  0
   18.5460   -8.9910    0.0000 C   0  0
   18.5460   -9.8160    0.0000 C   0  0
   17.8320  -10.2290    0.0000 C   0  0
   17.8320  -11.0540    0.0000 C   0  0
   17.1170  -11.4660    0.0000 C   0  0
   16.4030  -11.0540    0.0000 C   0  0
   16.4030  -10.2290    0.0000 C   0  0
   15.6880   -9.8160    0.0000 C   0  0
   15.6880   -8.9910    0.0000 C   0  0
   16.4030   -8.5790    0.0000 C   0  0
   16.4030   -7.7540    0.0000 C   0  0
   17.1170   -7.3410    0.0000 C   0  0
   17.8320   -7.7540    0.0000 C   0  0
   18.5460   -7.3410    0.0000 C   0  0
   19.2610   -7.7540    0.0000 C   0  0
   19.9750   -7.3410    0.0000 C   0  0
   20.6900   -7.7540    0.0000 C   0  0
   21.4040   -7.3410    0.0000 C   0  0
   22.1190   -7.7540    0.0000 C   0  0
   22.1190   -8.5790    0.0000 O   0  0
   28.5490   -6.5160    0.0000 C   0  0
   29.2630   -6.1040    0.0000 C   0  0
   29.2630   -5.2790    0.0000 C   0  0
   29.9780   -4.8660    0.0000 C   0  0
   29.9780   -4.0410    0.0000 C   0  0
   30.6920   -3.6290    0.0000 C   0  0
   31.4070   -4.0410    0.0000 C   0  0
   31.4070   -4.8660    0.0000 C   0  0
   32.1210   -5.2790    0.0000 C   0  0
   32.1210   -6.1040    0.0000 C   0  0
   31.4070   -6.5160    0.0000 C   0  0
   31.4070   -7.3410    0.0000 C   0  0
   30.6920   -7.7540    0.0000 C   0  0
   29.9780   -7.3410    0.0000 C   0  0
   29.2630   -7.7540    0.0000 C   0  0
   28.5490   -7.3410    0.0000 C   0  0
   27.8340   -7.7540    0.0000 C   0  0
   27.1200   -7.3410    0.0000 C   0  0
   26.4050   -7.7540    0.0000 C   0  0
   25.6910   -7.3410    0.0000 C   0  0
   25.6910   -6.5160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)
LMGL02010186

> <Source_Id>
HMDB07488
LMGL02010186

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14173

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.7000   -2.6550    0.0000 C   0  0
   25.7000   -1.8300    0.0000 C   0  0  1  0  0  0
   24.9860   -1.4180    0.0000 C   0  0
   26.4150   -3.0680    0.0000 O   0  0
   24.2720   -1.8300    0.0000 O   0  0
   26.4150   -1.4180    0.0000 O   0  0
   24.9860   -3.0680    0.0000 C   0  0
   24.2720   -2.6550    0.0000 C   0  0
   23.5570   -3.0680    0.0000 C   0  0
   22.8430   -2.6550    0.0000 C   0  0
   22.1280   -3.0680    0.0000 C   0  0
   22.1280   -3.8920    0.0000 C   0  0
   21.4140   -4.3050    0.0000 C   0  0
   20.6990   -3.8920    0.0000 C   0  0
   19.9850   -4.3050    0.0000 C   0  0
   19.2700   -3.8920    0.0000 C   0  0
   19.2700   -3.0680    0.0000 C   0  0
   18.5560   -2.6550    0.0000 C   0  0
   18.5560   -1.8300    0.0000 C   0  0
   19.2700   -1.4180    0.0000 C   0  0
   19.9850   -1.8300    0.0000 C   0  0
   20.6990   -1.4180    0.0000 C   0  0
   21.4140   -1.8300    0.0000 C   0  0
   22.1280   -1.4180    0.0000 C   0  0
   22.8430   -1.8300    0.0000 C   0  0
   23.5570   -1.4180    0.0000 C   0  0
   23.5570   -0.5920    0.0000 O   0  0
   29.9870   -0.1800    0.0000 C   0  0
   29.2730   -0.5920    0.0000 C   0  0
   28.5580   -0.1800    0.0000 C   0  0
   28.5580    0.6450    0.0000 C   0  0
   27.8440    1.0580    0.0000 C   0  0
   27.8440    1.8820    0.0000 C   0  0
   28.5580    2.2950    0.0000 C   0  0
   29.2730    1.8820    0.0000 C   0  0
   29.9870    2.2950    0.0000 C   0  0
   30.7020    1.8820    0.0000 C   0  0
   30.7020    1.0580    0.0000 C   0  0
   31.4160    0.6450    0.0000 C   0  0
   31.4160   -0.1800    0.0000 C   0  0
   30.7020   -0.5920    0.0000 C   0  0
   30.7020   -1.4180    0.0000 C   0  0
   29.9870   -1.8300    0.0000 C   0  0
   29.2730   -1.4180    0.0000 C   0  0
   28.5580   -1.8300    0.0000 C   0  0
   27.8440   -1.4180    0.0000 C   0  0
   27.1290   -1.8300    0.0000 C   0  0
   27.1290   -2.6550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010197

> <Source_Id>
HMDB07489
LMGL02010197

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14174

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   24.2620   -6.3910    0.0000 C   0  0
   24.2620   -7.2160    0.0000 C   0  0  1  0  0  0
   23.5480   -7.6290    0.0000 C   0  0
   24.9760   -5.9790    0.0000 O   0  0
   22.8330   -7.2160    0.0000 O   0  0
   24.9760   -7.6290    0.0000 O   0  0
   19.2610   -8.4540    0.0000 C   0  0
   18.5460   -8.8660    0.0000 C   0  0
   18.5460   -9.6910    0.0000 C   0  0
   17.8320  -10.1040    0.0000 C   0  0
   17.8320  -10.9290    0.0000 C   0  0
   17.1170  -11.3410    0.0000 C   0  0
   16.4030  -10.9290    0.0000 C   0  0
   16.4030  -10.1040    0.0000 C   0  0
   15.6880   -9.6910    0.0000 C   0  0
   15.6880   -8.8660    0.0000 C   0  0
   16.4030   -8.4540    0.0000 C   0  0
   16.4030   -7.6290    0.0000 C   0  0
   17.1170   -7.2160    0.0000 C   0  0
   17.8320   -7.6290    0.0000 C   0  0
   18.5460   -7.2160    0.0000 C   0  0
   19.2610   -7.6290    0.0000 C   0  0
   19.9750   -7.2160    0.0000 C   0  0
   20.6900   -7.6290    0.0000 C   0  0
   21.4040   -7.2160    0.0000 C   0  0
   22.1190   -7.6290    0.0000 C   0  0
   22.1190   -8.4540    0.0000 O   0  0
   27.8340   -5.1540    0.0000 C   0  0
   28.5490   -4.7410    0.0000 C   0  0
   28.5490   -3.9160    0.0000 C   0  0
   29.2630   -3.5040    0.0000 C   0  0
   29.9780   -3.9160    0.0000 C   0  0
   30.6920   -3.5040    0.0000 C   0  0
   31.4070   -3.9160    0.0000 C   0  0
   31.4070   -4.7410    0.0000 C   0  0
   32.1210   -5.1540    0.0000 C   0  0
   32.1210   -5.9790    0.0000 C   0  0
   31.4070   -6.3910    0.0000 C   0  0
   31.4070   -7.2160    0.0000 C   0  0
   30.6920   -7.6290    0.0000 C   0  0
   29.9780   -7.2160    0.0000 C   0  0
   29.2630   -7.6290    0.0000 C   0  0
   28.5490   -7.2160    0.0000 C   0  0
   27.8340   -7.6290    0.0000 C   0  0
   27.1200   -7.2160    0.0000 C   0  0
   26.4050   -7.6290    0.0000 C   0  0
   25.6910   -7.2160    0.0000 C   0  0
   25.6910   -6.3910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07490

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14175

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.5990   -2.7220    0.0000 C   0  0
   25.5990   -1.8970    0.0000 C   0  0  1  0  0  0
   24.8850   -1.4840    0.0000 C   0  0
   26.3140   -3.1340    0.0000 O   0  0
   24.1700   -1.8970    0.0000 O   0  0
   26.3140   -1.4840    0.0000 O   0  0
   24.8850   -3.1340    0.0000 C   0  0
   24.1700   -2.7220    0.0000 C   0  0
   23.4560   -3.1340    0.0000 C   0  0
   22.7420   -2.7220    0.0000 C   0  0
   22.0270   -3.1340    0.0000 C   0  0
   22.0270   -3.9590    0.0000 C   0  0
   21.3130   -4.3720    0.0000 C   0  0
   20.5980   -3.9590    0.0000 C   0  0
   19.8840   -4.3720    0.0000 C   0  0
   19.1690   -3.9590    0.0000 C   0  0
   19.1690   -3.1340    0.0000 C   0  0
   18.4550   -2.7220    0.0000 C   0  0
   18.4550   -1.8970    0.0000 C   0  0
   19.1690   -1.4840    0.0000 C   0  0
   19.8840   -1.8970    0.0000 C   0  0
   20.5980   -1.4840    0.0000 C   0  0
   21.3130   -1.8970    0.0000 C   0  0
   22.0270   -1.4840    0.0000 C   0  0
   22.7420   -1.8970    0.0000 C   0  0
   23.4560   -1.4840    0.0000 C   0  0
   23.4560   -0.6590    0.0000 O   0  0
   28.4570   -0.2470    0.0000 C   0  0
   27.7430   -0.6590    0.0000 C   0  0
   27.0280   -0.2470    0.0000 C   0  0
   27.0280    0.5780    0.0000 C   0  0
   27.7430    0.9910    0.0000 C   0  0
   27.7430    1.8160    0.0000 C   0  0
   28.4570    2.2280    0.0000 C   0  0
   29.1720    1.8160    0.0000 C   0  0
   29.8860    2.2280    0.0000 C   0  0
   30.6010    1.8160    0.0000 C   0  0
   30.6010    0.9910    0.0000 C   0  0
   31.3150    0.5780    0.0000 C   0  0
   31.3150   -0.2470    0.0000 C   0  0
   30.6010   -0.6590    0.0000 C   0  0
   30.6010   -1.4840    0.0000 C   0  0
   29.8860   -1.8970    0.0000 C   0  0
   29.1720   -1.4840    0.0000 C   0  0
   28.4570   -1.8970    0.0000 C   0  0
   27.7430   -1.4840    0.0000 C   0  0
   27.0280   -1.8970    0.0000 C   0  0
   27.0280   -2.7220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010208

> <Source_Id>
HMDB07491
LMGL02010208

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14176

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.1720   -7.8670    0.0000 C   0  0
   25.1720   -8.6920    0.0000 C   0  0  1  0  0  0
   24.4570   -9.1040    0.0000 C   0  0
   25.8860   -7.4540    0.0000 O   0  0
   23.7430   -8.6920    0.0000 O   0  0
   25.8860   -9.1040    0.0000 O   0  0
   20.1700   -9.9290    0.0000 C   0  0
   19.4560  -10.3420    0.0000 C   0  0
   19.4560  -11.1670    0.0000 C   0  0
   18.7410  -11.5790    0.0000 C   0  0
   18.7410  -12.4040    0.0000 C   0  0
   18.0270  -12.8170    0.0000 C   0  0
   17.3120  -12.4040    0.0000 C   0  0
   17.3120  -11.5790    0.0000 C   0  0
   16.5980  -11.1670    0.0000 C   0  0
   16.5980  -10.3420    0.0000 C   0  0
   17.3120   -9.9290    0.0000 C   0  0
   17.3120   -9.1040    0.0000 C   0  0
   18.0270   -8.6920    0.0000 C   0  0
   18.7410   -9.1040    0.0000 C   0  0
   19.4560   -8.6920    0.0000 C   0  0
   20.1700   -9.1040    0.0000 C   0  0
   20.8850   -8.6920    0.0000 C   0  0
   21.5990   -9.1040    0.0000 C   0  0
   22.3140   -8.6920    0.0000 C   0  0
   23.0280   -9.1040    0.0000 C   0  0
   23.0280   -9.9290    0.0000 O   0  0
   41.6040   -9.1040    0.0000 C   0  0
   40.8900   -8.6920    0.0000 C   0  0
   40.1750   -9.1040    0.0000 C   0  0
   39.4610   -8.6920    0.0000 C   0  0
   38.7460   -9.1040    0.0000 C   0  0
   38.0320   -8.6920    0.0000 C   0  0
   37.3180   -9.1040    0.0000 C   0  0
   36.6030   -8.6920    0.0000 C   0  0
   35.8890   -9.1040    0.0000 C   0  0
   35.1740   -8.6920    0.0000 C   0  0
   34.4600   -9.1040    0.0000 C   0  0
   33.7450   -8.6920    0.0000 C   0  0
   33.0310   -9.1040    0.0000 C   0  0
   32.3160   -8.6920    0.0000 C   0  0
   31.6020   -9.1040    0.0000 C   0  0
   30.8870   -8.6920    0.0000 C   0  0
   30.1730   -9.1040    0.0000 C   0  0
   29.4580   -8.6920    0.0000 C   0  0
   28.7440   -9.1040    0.0000 C   0  0
   28.0290   -8.6920    0.0000 C   0  0
   27.3150   -9.1040    0.0000 C   0  0
   26.6000   -8.6920    0.0000 C   0  0
   26.6000   -7.8670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:0/0:0)
LMGL02010228

> <Source_Id>
HMDB07492
LMGL02010228

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14177

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.9050   -2.0080    0.0000 C   0  0
   26.9050   -1.1830    0.0000 C   0  0  1  0  0  0
   26.1910   -0.7710    0.0000 C   0  0
   27.6200   -2.4210    0.0000 O   0  0
   25.4760   -1.1830    0.0000 O   0  0
   27.6200   -0.7710    0.0000 O   0  0
   26.1910   -2.4210    0.0000 C   0  0
   25.4760   -2.0080    0.0000 C   0  0
   24.7620   -2.4210    0.0000 C   0  0
   24.0470   -2.0080    0.0000 C   0  0
   23.3330   -2.4210    0.0000 C   0  0
   23.3330   -3.2460    0.0000 C   0  0
   22.6180   -3.6580    0.0000 C   0  0
   21.9040   -3.2460    0.0000 C   0  0
   21.1890   -3.6580    0.0000 C   0  0
   20.4750   -3.2460    0.0000 C   0  0
   20.4750   -2.4210    0.0000 C   0  0
   19.7600   -2.0080    0.0000 C   0  0
   19.7600   -1.1830    0.0000 C   0  0
   20.4750   -0.7710    0.0000 C   0  0
   21.1890   -1.1830    0.0000 C   0  0
   21.9040   -0.7710    0.0000 C   0  0
   22.6180   -1.1830    0.0000 C   0  0
   23.3330   -0.7710    0.0000 C   0  0
   24.0470   -1.1830    0.0000 C   0  0
   24.7620   -0.7710    0.0000 C   0  0
   24.7620    0.0540    0.0000 O   0  0
   34.7640    4.1790    0.0000 C   0  0
   35.4790    3.7670    0.0000 C   0  0
   35.4790    2.9420    0.0000 C   0  0
   36.1930    2.5290    0.0000 C   0  0
   36.1930    1.7040    0.0000 C   0  0
   36.9080    1.2920    0.0000 C   0  0
   36.9080    0.4670    0.0000 C   0  0
   37.6220    0.0540    0.0000 C   0  0
   37.6220   -0.7710    0.0000 C   0  0
   36.9080   -1.1830    0.0000 C   0  0
   36.1930   -0.7710    0.0000 C   0  0
   35.4790   -1.1830    0.0000 C   0  0
   34.7640   -0.7710    0.0000 C   0  0
   34.0500   -1.1830    0.0000 C   0  0
   33.3350   -0.7710    0.0000 C   0  0
   32.6210   -1.1830    0.0000 C   0  0
   31.9060   -0.7710    0.0000 C   0  0
   31.1920   -1.1830    0.0000 C   0  0
   30.4780   -0.7710    0.0000 C   0  0
   29.7630   -1.1830    0.0000 C   0  0
   29.0480   -0.7710    0.0000 C   0  0
   28.3340   -1.1830    0.0000 C   0  0
   28.3340   -2.0080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:1(13Z)/0:0)
LMGL02010237

> <Source_Id>
HMDB07493
LMGL02010237

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14178

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.0750   -2.0780    0.0000 C   0  0
   27.0750   -1.2530    0.0000 C   0  0  1  0  0  0
   26.3600   -0.8410    0.0000 C   0  0
   27.7890   -2.4910    0.0000 O   0  0
   25.6460   -1.2530    0.0000 O   0  0
   27.7890   -0.8410    0.0000 O   0  0
   26.3600   -2.4910    0.0000 C   0  0
   25.6460   -2.0780    0.0000 C   0  0
   24.9320   -2.4910    0.0000 C   0  0
   24.2170   -2.0780    0.0000 C   0  0
   23.5030   -2.4910    0.0000 C   0  0
   23.5030   -3.3160    0.0000 C   0  0
   22.7880   -3.7280    0.0000 C   0  0
   22.0740   -3.3160    0.0000 C   0  0
   21.3590   -3.7280    0.0000 C   0  0
   20.6450   -3.3160    0.0000 C   0  0
   20.6450   -2.4910    0.0000 C   0  0
   19.9300   -2.0780    0.0000 C   0  0
   19.9300   -1.2530    0.0000 C   0  0
   20.6450   -0.8410    0.0000 C   0  0
   21.3590   -1.2530    0.0000 C   0  0
   22.0740   -0.8410    0.0000 C   0  0
   22.7880   -1.2530    0.0000 C   0  0
   23.5030   -0.8410    0.0000 C   0  0
   24.2170   -1.2530    0.0000 C   0  0
   24.9320   -0.8410    0.0000 C   0  0
   24.9320   -0.0160    0.0000 O   0  0
   34.9340    1.6340    0.0000 C   0  0
   35.6490    1.2220    0.0000 C   0  0
   36.3630    1.6340    0.0000 C   0  0
   37.0780    1.2220    0.0000 C   0  0
   37.7920    1.6340    0.0000 C   0  0
   38.5060    1.2220    0.0000 C   0  0
   38.5060    0.3970    0.0000 C   0  0
   37.7920   -0.0160    0.0000 C   0  0
   37.7920   -0.8410    0.0000 C   0  0
   37.0780   -1.2530    0.0000 C   0  0
   36.3630   -0.8410    0.0000 C   0  0
   35.6490   -1.2530    0.0000 C   0  0
   34.9340   -0.8410    0.0000 C   0  0
   34.2200   -1.2530    0.0000 C   0  0
   33.5050   -0.8410    0.0000 C   0  0
   32.7910   -1.2530    0.0000 C   0  0
   32.0760   -0.8410    0.0000 C   0  0
   31.3620   -1.2530    0.0000 C   0  0
   30.6470   -0.8410    0.0000 C   0  0
   29.9330   -1.2530    0.0000 C   0  0
   29.2180   -0.8410    0.0000 C   0  0
   28.5040   -1.2530    0.0000 C   0  0
   28.5040   -2.0780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:2(13Z,16Z)/0:0)
LMGL02010254

> <Source_Id>
HMDB07494
LMGL02010254

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14179

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.9100   -2.3660    0.0000 C   0  0
   25.9100   -1.5410    0.0000 C   0  0  1  0  0  0
   25.1960   -1.1290    0.0000 C   0  0
   26.6250   -2.7790    0.0000 O   0  0
   24.4810   -1.5410    0.0000 O   0  0
   26.6250   -1.1290    0.0000 O   0  0
   25.1960   -2.7790    0.0000 C   0  0
   24.4810   -2.3660    0.0000 C   0  0
   23.7670   -2.7790    0.0000 C   0  0
   23.0520   -2.3660    0.0000 C   0  0
   22.3380   -2.7790    0.0000 C   0  0
   22.3380   -3.6040    0.0000 C   0  0
   21.6230   -4.0160    0.0000 C   0  0
   20.9090   -3.6040    0.0000 C   0  0
   20.1940   -4.0160    0.0000 C   0  0
   19.4800   -3.6040    0.0000 C   0  0
   19.4800   -2.7790    0.0000 C   0  0
   18.7660   -2.3660    0.0000 C   0  0
   18.7660   -1.5410    0.0000 C   0  0
   19.4800   -1.1290    0.0000 C   0  0
   20.1940   -1.5410    0.0000 C   0  0
   20.9090   -1.1290    0.0000 C   0  0
   21.6230   -1.5410    0.0000 C   0  0
   22.3380   -1.1290    0.0000 C   0  0
   23.0520   -1.5410    0.0000 C   0  0
   23.7670   -1.1290    0.0000 C   0  0
   23.7670   -0.3040    0.0000 O   0  0
   31.6260    0.1090    0.0000 C   0  0
   30.9120   -0.3040    0.0000 C   0  0
   30.1970    0.1090    0.0000 C   0  0
   30.1970    0.9340    0.0000 C   0  0
   29.4830    1.3460    0.0000 C   0  0
   29.4830    2.1710    0.0000 C   0  0
   30.1970    2.5840    0.0000 C   0  0
   30.9120    2.1710    0.0000 C   0  0
   31.6260    2.5840    0.0000 C   0  0
   32.3400    2.1710    0.0000 C   0  0
   32.3400    1.3460    0.0000 C   0  0
   33.0550    0.9340    0.0000 C   0  0
   33.0550    0.1090    0.0000 C   0  0
   32.3400   -0.3040    0.0000 C   0  0
   32.3400   -1.1290    0.0000 C   0  0
   31.6260   -1.5410    0.0000 C   0  0
   30.9120   -1.1290    0.0000 C   0  0
   30.1970   -1.5410    0.0000 C   0  0
   29.4830   -1.1290    0.0000 C   0  0
   28.7680   -1.5410    0.0000 C   0  0
   28.0540   -1.1290    0.0000 C   0  0
   27.3390   -1.5410    0.0000 C   0  0
   27.3390   -2.3660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010262

> <Source_Id>
HMDB07495
LMGL02010262

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14180

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.1580   -5.3990    0.0000 C   0  0
   23.1580   -6.2240    0.0000 C   0  0  1  0  0  0
   22.4430   -6.6360    0.0000 C   0  0
   23.8720   -4.9860    0.0000 O   0  0
   21.7290   -6.2240    0.0000 O   0  0
   23.8720   -6.6360    0.0000 O   0  0
   18.1560   -7.4620    0.0000 C   0  0
   17.4420   -7.8740    0.0000 C   0  0
   17.4420   -8.6990    0.0000 C   0  0
   16.7270   -9.1120    0.0000 C   0  0
   16.7270   -9.9360    0.0000 C   0  0
   16.0130  -10.3490    0.0000 C   0  0
   15.2980   -9.9360    0.0000 C   0  0
   15.2980   -9.1120    0.0000 C   0  0
   14.5840   -8.6990    0.0000 C   0  0
   14.5840   -7.8740    0.0000 C   0  0
   15.2980   -7.4620    0.0000 C   0  0
   15.2980   -6.6360    0.0000 C   0  0
   16.0130   -6.2240    0.0000 C   0  0
   16.7270   -6.6360    0.0000 C   0  0
   17.4420   -6.2240    0.0000 C   0  0
   18.1560   -6.6360    0.0000 C   0  0
   18.8710   -6.2240    0.0000 C   0  0
   19.5850   -6.6360    0.0000 C   0  0
   20.3000   -6.2240    0.0000 C   0  0
   21.0140   -6.6360    0.0000 C   0  0
   21.0140   -7.4620    0.0000 O   0  0
   21.7290   -0.4490    0.0000 C   0  0
   21.7290   -1.2740    0.0000 C   0  0
   22.4430   -1.6860    0.0000 C   0  0
   22.4430   -2.5120    0.0000 C   0  0
   23.1580   -2.9240    0.0000 C   0  0
   23.1580   -3.7490    0.0000 C   0  0
   23.8720   -4.1620    0.0000 C   0  0
   24.5860   -3.7490    0.0000 C   0  0
   24.5860   -2.9240    0.0000 C   0  0
   25.3010   -2.5120    0.0000 C   0  0
   26.0150   -2.9240    0.0000 C   0  0
   26.7300   -2.5120    0.0000 C   0  0
   27.4440   -2.9240    0.0000 C   0  0
   27.4440   -3.7490    0.0000 C   0  0
   28.1590   -4.1620    0.0000 C   0  0
   28.1590   -4.9860    0.0000 C   0  0
   27.4440   -5.3990    0.0000 C   0  0
   27.4440   -6.2240    0.0000 C   0  0
   26.7300   -6.6360    0.0000 C   0  0
   26.0150   -6.2240    0.0000 C   0  0
   25.3010   -6.6360    0.0000 C   0  0
   24.5860   -6.2240    0.0000 C   0  0
   24.5860   -5.3990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07496

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14181

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.8130   -2.4300    0.0000 C   0  0
   25.8130   -1.6060    0.0000 C   0  0  1  0  0  0
   25.0990   -1.1930    0.0000 C   0  0
   26.5280   -2.8430    0.0000 O   0  0
   24.3840   -1.6060    0.0000 O   0  0
   26.5280   -1.1930    0.0000 O   0  0
   25.0990   -2.8430    0.0000 C   0  0
   24.3840   -2.4300    0.0000 C   0  0
   23.6700   -2.8430    0.0000 C   0  0
   22.9550   -2.4300    0.0000 C   0  0
   22.2410   -2.8430    0.0000 C   0  0
   22.2410   -3.6680    0.0000 C   0  0
   21.5260   -4.0800    0.0000 C   0  0
   20.8120   -3.6680    0.0000 C   0  0
   20.0970   -4.0800    0.0000 C   0  0
   19.3830   -3.6680    0.0000 C   0  0
   19.3830   -2.8430    0.0000 C   0  0
   18.6680   -2.4300    0.0000 C   0  0
   18.6680   -1.6060    0.0000 C   0  0
   19.3830   -1.1930    0.0000 C   0  0
   20.0970   -1.6060    0.0000 C   0  0
   20.8120   -1.1930    0.0000 C   0  0
   21.5260   -1.6060    0.0000 C   0  0
   22.2410   -1.1930    0.0000 C   0  0
   22.9550   -1.6060    0.0000 C   0  0
   23.6700   -1.1930    0.0000 C   0  0
   23.6700   -0.3680    0.0000 O   0  0
   30.1000    0.0440    0.0000 C   0  0
   29.3860   -0.3680    0.0000 C   0  0
   28.6710    0.0440    0.0000 C   0  0
   28.6710    0.8700    0.0000 C   0  0
   29.3860    1.2820    0.0000 C   0  0
   29.3860    2.1070    0.0000 C   0  0
   30.1000    2.5200    0.0000 C   0  0
   30.8140    2.1070    0.0000 C   0  0
   31.5290    2.5200    0.0000 C   0  0
   32.2430    2.1070    0.0000 C   0  0
   32.2430    1.2820    0.0000 C   0  0
   32.9580    0.8700    0.0000 C   0  0
   32.9580    0.0440    0.0000 C   0  0
   32.2430   -0.3680    0.0000 C   0  0
   32.2430   -1.1930    0.0000 C   0  0
   31.5290   -1.6060    0.0000 C   0  0
   30.8140   -1.1930    0.0000 C   0  0
   30.1000   -1.6060    0.0000 C   0  0
   29.3860   -1.1930    0.0000 C   0  0
   28.6710   -1.6060    0.0000 C   0  0
   27.9570   -1.1930    0.0000 C   0  0
   27.2420   -1.6060    0.0000 C   0  0
   27.2420   -2.4300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010269

> <Source_Id>
HMDB07497
LMGL02010269

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14182

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.2550   -5.4470    0.0000 C   0  0
   23.2550   -6.2720    0.0000 C   0  0  1  0  0  0
   22.5400   -6.6840    0.0000 C   0  0
   23.9690   -5.0340    0.0000 O   0  0
   21.8260   -6.2720    0.0000 O   0  0
   23.9690   -6.6840    0.0000 O   0  0
   18.2530   -7.5090    0.0000 C   0  0
   17.5390   -7.9220    0.0000 C   0  0
   17.5390   -8.7470    0.0000 C   0  0
   16.8240   -9.1590    0.0000 C   0  0
   16.8240   -9.9840    0.0000 C   0  0
   16.1100  -10.3970    0.0000 C   0  0
   15.3950   -9.9840    0.0000 C   0  0
   15.3950   -9.1590    0.0000 C   0  0
   14.6810   -8.7470    0.0000 C   0  0
   14.6810   -7.9220    0.0000 C   0  0
   15.3950   -7.5090    0.0000 C   0  0
   15.3950   -6.6840    0.0000 C   0  0
   16.1100   -6.2720    0.0000 C   0  0
   16.8240   -6.6840    0.0000 C   0  0
   17.5390   -6.2720    0.0000 C   0  0
   18.2530   -6.6840    0.0000 C   0  0
   18.9680   -6.2720    0.0000 C   0  0
   19.6820   -6.6840    0.0000 C   0  0
   20.3970   -6.2720    0.0000 C   0  0
   21.1110   -6.6840    0.0000 C   0  0
   21.1110   -7.5090    0.0000 O   0  0
   23.2550   -0.4970    0.0000 C   0  0
   23.2550   -1.3220    0.0000 C   0  0
   23.9690   -1.7340    0.0000 C   0  0
   23.9690   -2.5590    0.0000 C   0  0
   23.2550   -2.9720    0.0000 C   0  0
   23.2550   -3.7970    0.0000 C   0  0
   23.9690   -4.2090    0.0000 C   0  0
   24.6840   -3.7970    0.0000 C   0  0
   24.6840   -2.9720    0.0000 C   0  0
   25.3980   -2.5590    0.0000 C   0  0
   26.1120   -2.9720    0.0000 C   0  0
   26.8270   -2.5590    0.0000 C   0  0
   27.5410   -2.9720    0.0000 C   0  0
   27.5410   -3.7970    0.0000 C   0  0
   28.2560   -4.2090    0.0000 C   0  0
   28.2560   -5.0340    0.0000 C   0  0
   27.5410   -5.4470    0.0000 C   0  0
   27.5410   -6.2720    0.0000 C   0  0
   26.8270   -6.6840    0.0000 C   0  0
   26.1120   -6.2720    0.0000 C   0  0
   25.3980   -6.6840    0.0000 C   0  0
   24.6840   -6.2720    0.0000 C   0  0
   24.6840   -5.4470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010276

> <Source_Id>
HMDB07498
LMGL02010276

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14183

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   25.3280   -8.1770    0.0000 C   0  0
   25.3280   -9.0020    0.0000 C   0  0  1  0  0  0
   24.6140   -9.4150    0.0000 C   0  0
   26.0420   -7.7650    0.0000 O   0  0
   23.8990   -9.0020    0.0000 O   0  0
   26.0420   -9.4150    0.0000 O   0  0
   20.3270  -10.2400    0.0000 C   0  0
   19.6120  -10.6520    0.0000 C   0  0
   19.6120  -11.4770    0.0000 C   0  0
   18.8980  -11.8900    0.0000 C   0  0
   18.8980  -12.7150    0.0000 C   0  0
   18.1830  -13.1270    0.0000 C   0  0
   17.4690  -12.7150    0.0000 C   0  0
   17.4690  -11.8900    0.0000 C   0  0
   16.7540  -11.4770    0.0000 C   0  0
   16.7540  -10.6520    0.0000 C   0  0
   17.4690  -10.2400    0.0000 C   0  0
   17.4690   -9.4150    0.0000 C   0  0
   18.1830   -9.0020    0.0000 C   0  0
   18.8980   -9.4150    0.0000 C   0  0
   19.6120   -9.0020    0.0000 C   0  0
   20.3270   -9.4150    0.0000 C   0  0
   21.0410   -9.0020    0.0000 C   0  0
   21.7560   -9.4150    0.0000 C   0  0
   22.4700   -9.0020    0.0000 C   0  0
   23.1850   -9.4150    0.0000 C   0  0
   23.1850  -10.2400    0.0000 O   0  0
   43.1900   -9.4150    0.0000 C   0  0
   42.4750   -9.0020    0.0000 C   0  0
   41.7610   -9.4150    0.0000 C   0  0
   41.0460   -9.0020    0.0000 C   0  0
   40.3320   -9.4150    0.0000 C   0  0
   39.6180   -9.0020    0.0000 C   0  0
   38.9030   -9.4150    0.0000 C   0  0
   38.1880   -9.0020    0.0000 C   0  0
   37.4740   -9.4150    0.0000 C   0  0
   36.7600   -9.0020    0.0000 C   0  0
   36.0450   -9.4150    0.0000 C   0  0
   35.3310   -9.0020    0.0000 C   0  0
   34.6160   -9.4150    0.0000 C   0  0
   33.9020   -9.0020    0.0000 C   0  0
   33.1870   -9.4150    0.0000 C   0  0
   32.4730   -9.0020    0.0000 C   0  0
   31.7580   -9.4150    0.0000 C   0  0
   31.0440   -9.0020    0.0000 C   0  0
   30.3290   -9.4150    0.0000 C   0  0
   29.6150   -9.0020    0.0000 C   0  0
   28.9000   -9.4150    0.0000 C   0  0
   28.1860   -9.0020    0.0000 C   0  0
   27.4720   -9.4150    0.0000 C   0  0
   26.7570   -9.0020    0.0000 C   0  0
   26.7570   -8.1770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/24:0/0:0)

> <Source_Id>
HMDB07499

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14184

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.0540   -1.7280    0.0000 C   0  0
   27.0540   -0.9030    0.0000 C   0  0  1  0  0  0
   26.3400   -0.4900    0.0000 C   0  0
   27.7690   -2.1400    0.0000 O   0  0
   25.6250   -0.9030    0.0000 O   0  0
   27.7690   -0.4900    0.0000 O   0  0
   26.3400   -2.1400    0.0000 C   0  0
   25.6250   -1.7280    0.0000 C   0  0
   24.9110   -2.1400    0.0000 C   0  0
   24.1960   -1.7280    0.0000 C   0  0
   23.4820   -2.1400    0.0000 C   0  0
   23.4820   -2.9650    0.0000 C   0  0
   22.7680   -3.3780    0.0000 C   0  0
   22.0530   -2.9650    0.0000 C   0  0
   21.3390   -3.3780    0.0000 C   0  0
   20.6240   -2.9650    0.0000 C   0  0
   20.6240   -2.1400    0.0000 C   0  0
   19.9100   -1.7280    0.0000 C   0  0
   19.9100   -0.9030    0.0000 C   0  0
   20.6240   -0.4900    0.0000 C   0  0
   21.3390   -0.9030    0.0000 C   0  0
   22.0530   -0.4900    0.0000 C   0  0
   22.7680   -0.9030    0.0000 C   0  0
   23.4820   -0.4900    0.0000 C   0  0
   24.1960   -0.9030    0.0000 C   0  0
   24.9110   -0.4900    0.0000 C   0  0
   24.9110    0.3350    0.0000 O   0  0
   36.3420    4.4600    0.0000 C   0  0
   37.0570    4.0470    0.0000 C   0  0
   37.0570    3.2220    0.0000 C   0  0
   37.7710    2.8100    0.0000 C   0  0
   37.7710    1.9850    0.0000 C   0  0
   38.4860    1.5720    0.0000 C   0  0
   38.4860    0.7470    0.0000 C   0  0
   39.2000    0.3350    0.0000 C   0  0
   39.2000   -0.4900    0.0000 C   0  0
   38.4860   -0.9030    0.0000 C   0  0
   37.7710   -0.4900    0.0000 C   0  0
   37.0570   -0.9030    0.0000 C   0  0
   36.3420   -0.4900    0.0000 C   0  0
   35.6280   -0.9030    0.0000 C   0  0
   34.9140   -0.4900    0.0000 C   0  0
   34.1990   -0.9030    0.0000 C   0  0
   33.4850   -0.4900    0.0000 C   0  0
   32.7700   -0.9030    0.0000 C   0  0
   32.0560   -0.4900    0.0000 C   0  0
   31.3410   -0.9030    0.0000 C   0  0
   30.6270   -0.4900    0.0000 C   0  0
   29.9120   -0.9030    0.0000 C   0  0
   29.1980   -0.4900    0.0000 C   0  0
   28.4830   -0.9030    0.0000 C   0  0
   28.4830   -1.7280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:3(8Z,11Z,14Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07500

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:3(8Z,11Z,14Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14185

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   22.4760  -12.5180    0.0000 C   0  0
   22.4760  -13.3440    0.0000 C   0  0  1  0  0  0
   21.7610  -13.7560    0.0000 C   0  0
   23.1900  -12.1060    0.0000 O   0  0
   21.0470  -13.3440    0.0000 O   0  0
   23.1900  -13.7560    0.0000 O   0  0
   23.9040  -18.2940    0.0000 C   0  0
   23.9040  -17.4680    0.0000 C   0  0
   23.1900  -17.0560    0.0000 C   0  0
   23.1900  -16.2310    0.0000 C   0  0
   22.4760  -15.8180    0.0000 C   0  0
   22.4760  -14.9940    0.0000 C   0  0
   21.7610  -14.5810    0.0000 C   0  0
   21.0470  -14.9940    0.0000 C   0  0
   21.0470  -15.8180    0.0000 C   0  0
   20.3320  -16.2310    0.0000 C   0  0
   19.6180  -15.8180    0.0000 C   0  0
   18.9030  -16.2310    0.0000 C   0  0
   18.1890  -15.8180    0.0000 C   0  0
   18.1890  -14.9940    0.0000 C   0  0
   17.4740  -14.5810    0.0000 C   0  0
   17.4740  -13.7560    0.0000 C   0  0
   18.1890  -13.3440    0.0000 C   0  0
   18.9030  -13.7560    0.0000 C   0  0
   19.6180  -13.3440    0.0000 C   0  0
   20.3320  -13.7560    0.0000 C   0  0
   20.3320  -14.5810    0.0000 O   0  0
   33.1930  -13.7560    0.0000 C   0  0
   32.4780  -13.3440    0.0000 C   0  0
   31.7640  -13.7560    0.0000 C   0  0
   31.0490  -13.3440    0.0000 C   0  0
   30.3350  -13.7560    0.0000 C   0  0
   29.6200  -13.3440    0.0000 C   0  0
   28.9060  -13.7560    0.0000 C   0  0
   28.1910  -13.3440    0.0000 C   0  0
   27.4770  -13.7560    0.0000 C   0  0
   26.7620  -13.3440    0.0000 C   0  0
   26.0480  -13.7560    0.0000 C   0  0
   25.3340  -13.3440    0.0000 C   0  0
   24.6190  -13.7560    0.0000 C   0  0
   23.9040  -13.3440    0.0000 C   0  0
   23.9040  -12.5180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/14:0/0:0)

> <Source_Id>
HMDB07501

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14186

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   22.1160   -8.1880    0.0000 C   0  0
   22.1160   -7.3630    0.0000 C   0  0  1  0  0  0
   21.4010   -6.9500    0.0000 C   0  0
   22.8300   -8.6000    0.0000 O   0  0
   20.6870   -7.3630    0.0000 O   0  0
   22.8300   -6.9500    0.0000 O   0  0
   17.1140   -8.6000    0.0000 C   0  0
   17.8290   -8.1880    0.0000 C   0  0
   18.5440   -8.6000    0.0000 C   0  0
   18.5440   -9.4250    0.0000 C   0  0
   19.2580   -9.8380    0.0000 C   0  0
   19.2580  -10.6630    0.0000 C   0  0
   18.5440  -11.0750    0.0000 C   0  0
   17.8290  -10.6630    0.0000 C   0  0
   17.1140  -11.0750    0.0000 C   0  0
   16.4000  -10.6630    0.0000 C   0  0
   16.4000   -9.8380    0.0000 C   0  0
   15.6860   -9.4250    0.0000 C   0  0
   15.6860   -8.6000    0.0000 C   0  0
   16.4000   -8.1880    0.0000 C   0  0
   16.4000   -7.3630    0.0000 C   0  0
   17.1140   -6.9500    0.0000 C   0  0
   17.8290   -7.3630    0.0000 C   0  0
   18.5440   -6.9500    0.0000 C   0  0
   19.2580   -7.3630    0.0000 C   0  0
   19.9720   -6.9500    0.0000 C   0  0
   19.9720   -6.1250    0.0000 O   0  0
   28.5460   -4.4750    0.0000 C   0  0
   29.2610   -4.8880    0.0000 C   0  0
   29.2610   -5.7130    0.0000 C   0  0
   29.9750   -6.1250    0.0000 C   0  0
   29.9750   -6.9500    0.0000 C   0  0
   29.2610   -7.3630    0.0000 C   0  0
   28.5460   -6.9500    0.0000 C   0  0
   27.8320   -7.3630    0.0000 C   0  0
   27.1170   -6.9500    0.0000 C   0  0
   26.4030   -7.3630    0.0000 C   0  0
   25.6880   -6.9500    0.0000 C   0  0
   24.9740   -7.3630    0.0000 C   0  0
   24.2590   -6.9500    0.0000 C   0  0
   23.5450   -7.3630    0.0000 C   0  0
   23.5450   -8.1880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07502

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14187

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   18.8260   -8.8940    0.0000 C   0  0
   18.8260   -8.0690    0.0000 C   0  0  1  0  0  0
   18.1120   -7.6570    0.0000 C   0  0
   19.5400   -9.3070    0.0000 O   0  0
   17.3970   -8.0690    0.0000 O   0  0
   19.5400   -7.6570    0.0000 O   0  0
   13.8250   -9.3070    0.0000 C   0  0
   14.5390   -8.8940    0.0000 C   0  0
   15.2540   -9.3070    0.0000 C   0  0
   15.2540  -10.1320    0.0000 C   0  0
   15.9680  -10.5440    0.0000 C   0  0
   15.9680  -11.3690    0.0000 C   0  0
   15.2540  -11.7820    0.0000 C   0  0
   14.5390  -11.3690    0.0000 C   0  0
   13.8250  -11.7820    0.0000 C   0  0
   13.1100  -11.3690    0.0000 C   0  0
   13.1100  -10.5440    0.0000 C   0  0
   12.3960  -10.1320    0.0000 C   0  0
   12.3960   -9.3070    0.0000 C   0  0
   13.1100   -8.8940    0.0000 C   0  0
   13.1100   -8.0690    0.0000 C   0  0
   13.8250   -7.6570    0.0000 C   0  0
   14.5390   -8.0690    0.0000 C   0  0
   15.2540   -7.6570    0.0000 C   0  0
   15.9680   -8.0690    0.0000 C   0  0
   16.6830   -7.6570    0.0000 C   0  0
   16.6830   -6.8320    0.0000 O   0  0
   30.2580   -8.0690    0.0000 C   0  0
   29.5430   -7.6570    0.0000 C   0  0
   28.8290   -8.0690    0.0000 C   0  0
   28.1140   -7.6570    0.0000 C   0  0
   27.4000   -8.0690    0.0000 C   0  0
   26.6850   -7.6570    0.0000 C   0  0
   25.9710   -8.0690    0.0000 C   0  0
   25.2560   -7.6570    0.0000 C   0  0
   24.5420   -8.0690    0.0000 C   0  0
   23.8270   -7.6570    0.0000 C   0  0
   23.1130   -8.0690    0.0000 C   0  0
   22.3980   -7.6570    0.0000 C   0  0
   21.6840   -8.0690    0.0000 C   0  0
   20.9690   -7.6570    0.0000 C   0  0
   20.2550   -8.0690    0.0000 C   0  0
   20.2550   -8.8940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/15:0/0:0)

> <Source_Id>
HMDB07503

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14188

> <Molecular_Formula>
C38H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   22.3000  -11.4930    0.0000 C   0  0
   22.3000  -12.3180    0.0000 C   0  0  1  0  0  0
   21.5850  -12.7310    0.0000 C   0  0
   23.0140  -11.0810    0.0000 O   0  0
   20.8710  -12.3180    0.0000 O   0  0
   23.0140  -12.7310    0.0000 O   0  0
   23.7290  -17.2680    0.0000 C   0  0
   23.7290  -16.4430    0.0000 C   0  0
   23.0140  -16.0310    0.0000 C   0  0
   23.0140  -15.2060    0.0000 C   0  0
   22.3000  -14.7930    0.0000 C   0  0
   22.3000  -13.9680    0.0000 C   0  0
   21.5850  -13.5560    0.0000 C   0  0
   20.8710  -13.9680    0.0000 C   0  0
   20.8710  -14.7930    0.0000 C   0  0
   20.1560  -15.2060    0.0000 C   0  0
   19.4420  -14.7930    0.0000 C   0  0
   18.7280  -15.2060    0.0000 C   0  0
   18.0130  -14.7930    0.0000 C   0  0
   18.0130  -13.9680    0.0000 C   0  0
   17.2980  -13.5560    0.0000 C   0  0
   17.2980  -12.7310    0.0000 C   0  0
   18.0130  -12.3180    0.0000 C   0  0
   18.7280  -12.7310    0.0000 C   0  0
   19.4420  -12.3180    0.0000 C   0  0
   20.1560  -12.7310    0.0000 C   0  0
   20.1560  -13.5560    0.0000 O   0  0
   34.4460  -12.7310    0.0000 C   0  0
   33.7310  -12.3180    0.0000 C   0  0
   33.0170  -12.7310    0.0000 C   0  0
   32.3020  -12.3180    0.0000 C   0  0
   31.5880  -12.7310    0.0000 C   0  0
   30.8740  -12.3180    0.0000 C   0  0
   30.1590  -12.7310    0.0000 C   0  0
   29.4440  -12.3180    0.0000 C   0  0
   28.7300  -12.7310    0.0000 C   0  0
   28.0160  -12.3180    0.0000 C   0  0
   27.3010  -12.7310    0.0000 C   0  0
   26.5870  -12.3180    0.0000 C   0  0
   25.8720  -12.7310    0.0000 C   0  0
   25.1580  -12.3180    0.0000 C   0  0
   24.4430  -12.7310    0.0000 C   0  0
   23.7290  -12.3180    0.0000 C   0  0
   23.7290  -11.4930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0)

> <Source_Id>
HMDB07504

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14189

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   22.9150   -9.6080    0.0000 C   0  0
   22.9150   -8.7830    0.0000 C   0  0  1  0  0  0
   22.2010   -8.3700    0.0000 C   0  0
   23.6300  -10.0200    0.0000 O   0  0
   21.4860   -8.7830    0.0000 O   0  0
   23.6300   -8.3700    0.0000 O   0  0
   17.9140  -10.0200    0.0000 C   0  0
   18.6280   -9.6080    0.0000 C   0  0
   19.3430  -10.0200    0.0000 C   0  0
   19.3430  -10.8450    0.0000 C   0  0
   20.0570  -11.2580    0.0000 C   0  0
   20.0570  -12.0830    0.0000 C   0  0
   19.3430  -12.4950    0.0000 C   0  0
   18.6280  -12.0830    0.0000 C   0  0
   17.9140  -12.4950    0.0000 C   0  0
   17.1990  -12.0830    0.0000 C   0  0
   17.1990  -11.2580    0.0000 C   0  0
   16.4850  -10.8450    0.0000 C   0  0
   16.4850  -10.0200    0.0000 C   0  0
   17.1990   -9.6080    0.0000 C   0  0
   17.1990   -8.7830    0.0000 C   0  0
   17.9140   -8.3700    0.0000 C   0  0
   18.6280   -8.7830    0.0000 C   0  0
   19.3430   -8.3700    0.0000 C   0  0
   20.0570   -8.7830    0.0000 C   0  0
   20.7720   -8.3700    0.0000 C   0  0
   20.7720   -7.5450    0.0000 O   0  0
   28.6310   -4.6580    0.0000 C   0  0
   29.3450   -5.0700    0.0000 C   0  0
   29.3450   -5.8950    0.0000 C   0  0
   30.0600   -6.3080    0.0000 C   0  0
   30.0600   -7.1330    0.0000 C   0  0
   30.7740   -7.5450    0.0000 C   0  0
   30.7740   -8.3700    0.0000 C   0  0
   30.0600   -8.7830    0.0000 C   0  0
   29.3450   -8.3700    0.0000 C   0  0
   28.6310   -8.7830    0.0000 C   0  0
   27.9160   -8.3700    0.0000 C   0  0
   27.2020   -8.7830    0.0000 C   0  0
   26.4880   -8.3700    0.0000 C   0  0
   25.7730   -8.7830    0.0000 C   0  0
   25.0590   -8.3700    0.0000 C   0  0
   24.3440   -8.7830    0.0000 C   0  0
   24.3440   -9.6080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07505

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14190

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   23.8480  -13.7090    0.0000 C   0  0
   23.8480  -14.5340    0.0000 C   0  0  1  0  0  0
   23.1340  -14.9460    0.0000 C   0  0
   24.5630  -13.2960    0.0000 O   0  0
   22.4190  -14.5340    0.0000 O   0  0
   24.5630  -14.9460    0.0000 O   0  0
   25.2770  -19.4840    0.0000 C   0  0
   25.2770  -18.6590    0.0000 C   0  0
   24.5630  -18.2460    0.0000 C   0  0
   24.5630  -17.4210    0.0000 C   0  0
   23.8480  -17.0090    0.0000 C   0  0
   23.8480  -16.1840    0.0000 C   0  0
   23.1340  -15.7710    0.0000 C   0  0
   22.4190  -16.1840    0.0000 C   0  0
   22.4190  -17.0090    0.0000 C   0  0
   21.7050  -17.4210    0.0000 C   0  0
   20.9900  -17.0090    0.0000 C   0  0
   20.2760  -17.4210    0.0000 C   0  0
   19.5610  -17.0090    0.0000 C   0  0
   19.5610  -16.1840    0.0000 C   0  0
   18.8470  -15.7710    0.0000 C   0  0
   18.8470  -14.9460    0.0000 C   0  0
   19.5610  -14.5340    0.0000 C   0  0
   20.2760  -14.9460    0.0000 C   0  0
   20.9900  -14.5340    0.0000 C   0  0
   21.7050  -14.9460    0.0000 C   0  0
   21.7050  -15.7710    0.0000 O   0  0
   37.4230  -14.9460    0.0000 C   0  0
   36.7090  -14.5340    0.0000 C   0  0
   35.9940  -14.9460    0.0000 C   0  0
   35.2800  -14.5340    0.0000 C   0  0
   34.5650  -14.9460    0.0000 C   0  0
   33.8510  -14.5340    0.0000 C   0  0
   33.1360  -14.9460    0.0000 C   0  0
   32.4220  -14.5340    0.0000 C   0  0
   31.7070  -14.9460    0.0000 C   0  0
   30.9930  -14.5340    0.0000 C   0  0
   30.2780  -14.9460    0.0000 C   0  0
   29.5640  -14.5340    0.0000 C   0  0
   28.8490  -14.9460    0.0000 C   0  0
   28.1350  -14.5340    0.0000 C   0  0
   27.4200  -14.9460    0.0000 C   0  0
   26.7060  -14.5340    0.0000 C   0  0
   25.9920  -14.9460    0.0000 C   0  0
   25.2770  -14.5340    0.0000 C   0  0
   25.2770  -13.7090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:0/0:0)

> <Source_Id>
HMDB07506

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14191

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.6190  -10.5840    0.0000 C   0  0
   22.6190   -9.7600    0.0000 C   0  0  1  0  0  0
   21.9050   -9.3470    0.0000 C   0  0
   23.3340  -10.9970    0.0000 O   0  0
   21.1900   -9.7600    0.0000 O   0  0
   23.3340   -9.3470    0.0000 O   0  0
   17.6180  -10.9970    0.0000 C   0  0
   18.3320  -10.5840    0.0000 C   0  0
   19.0470  -10.9970    0.0000 C   0  0
   19.0470  -11.8220    0.0000 C   0  0
   19.7610  -12.2340    0.0000 C   0  0
   19.7610  -13.0600    0.0000 C   0  0
   19.0470  -13.4720    0.0000 C   0  0
   18.3320  -13.0600    0.0000 C   0  0
   17.6180  -13.4720    0.0000 C   0  0
   16.9030  -13.0600    0.0000 C   0  0
   16.9030  -12.2340    0.0000 C   0  0
   16.1890  -11.8220    0.0000 C   0  0
   16.1890  -10.9970    0.0000 C   0  0
   16.9030  -10.5840    0.0000 C   0  0
   16.9030   -9.7600    0.0000 C   0  0
   17.6180   -9.3470    0.0000 C   0  0
   18.3320   -9.7600    0.0000 C   0  0
   19.0470   -9.3470    0.0000 C   0  0
   19.7610   -9.7600    0.0000 C   0  0
   20.4760   -9.3470    0.0000 C   0  0
   20.4760   -8.5220    0.0000 O   0  0
   29.7640   -5.6340    0.0000 C   0  0
   30.4780   -6.0470    0.0000 C   0  0
   30.4780   -6.8720    0.0000 C   0  0
   31.1930   -7.2840    0.0000 C   0  0
   31.1930   -8.1100    0.0000 C   0  0
   31.9070   -8.5220    0.0000 C   0  0
   31.9070   -9.3470    0.0000 C   0  0
   31.1930   -9.7600    0.0000 C   0  0
   30.4780   -9.3470    0.0000 C   0  0
   29.7640   -9.7600    0.0000 C   0  0
   29.0490   -9.3470    0.0000 C   0  0
   28.3350   -9.7600    0.0000 C   0  0
   27.6200   -9.3470    0.0000 C   0  0
   26.9060   -9.7600    0.0000 C   0  0
   26.1920   -9.3470    0.0000 C   0  0
   25.4770   -9.7600    0.0000 C   0  0
   24.7620   -9.3470    0.0000 C   0  0
   24.0480   -9.7600    0.0000 C   0  0
   24.0480  -10.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07507

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14192

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.5970   -9.8030    0.0000 C   0  0
   22.5970   -8.9780    0.0000 C   0  0  1  0  0  0
   21.8830   -8.5660    0.0000 C   0  0
   23.3120  -10.2160    0.0000 O   0  0
   21.1680   -8.9780    0.0000 O   0  0
   23.3120   -8.5660    0.0000 O   0  0
   17.5960  -10.2160    0.0000 C   0  0
   18.3110   -9.8030    0.0000 C   0  0
   19.0250  -10.2160    0.0000 C   0  0
   19.0250  -11.0410    0.0000 C   0  0
   19.7400  -11.4530    0.0000 C   0  0
   19.7400  -12.2780    0.0000 C   0  0
   19.0250  -12.6910    0.0000 C   0  0
   18.3110  -12.2780    0.0000 C   0  0
   17.5960  -12.6910    0.0000 C   0  0
   16.8820  -12.2780    0.0000 C   0  0
   16.8820  -11.4530    0.0000 C   0  0
   16.1670  -11.0410    0.0000 C   0  0
   16.1670  -10.2160    0.0000 C   0  0
   16.8820   -9.8030    0.0000 C   0  0
   16.8820   -8.9780    0.0000 C   0  0
   17.5960   -8.5660    0.0000 C   0  0
   18.3110   -8.9780    0.0000 C   0  0
   19.0250   -8.5660    0.0000 C   0  0
   19.7400   -8.9780    0.0000 C   0  0
   20.4540   -8.5660    0.0000 C   0  0
   20.4540   -7.7410    0.0000 O   0  0
   27.5990   -3.6160    0.0000 C   0  0
   28.3130   -4.0280    0.0000 C   0  0
   28.3130   -4.8530    0.0000 C   0  0
   29.0280   -5.2660    0.0000 C   0  0
   29.0280   -6.0910    0.0000 C   0  0
   29.7420   -6.5030    0.0000 C   0  0
   29.7420   -7.3280    0.0000 C   0  0
   30.4570   -7.7410    0.0000 C   0  0
   30.4570   -8.5660    0.0000 C   0  0
   29.7420   -8.9780    0.0000 C   0  0
   29.0280   -8.5660    0.0000 C   0  0
   28.3130   -8.9780    0.0000 C   0  0
   27.5990   -8.5660    0.0000 C   0  0
   26.8840   -8.9780    0.0000 C   0  0
   26.1700   -8.5660    0.0000 C   0  0
   25.4550   -8.9780    0.0000 C   0  0
   24.7410   -8.5660    0.0000 C   0  0
   24.0260   -8.9780    0.0000 C   0  0
   24.0260   -9.8030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14193

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   21.8000   -8.9950    0.0000 C   0  0
   21.8000   -8.1700    0.0000 C   0  0  1  0  0  0
   21.0850   -7.7580    0.0000 C   0  0
   22.5140   -9.4080    0.0000 O   0  0
   20.3710   -8.1700    0.0000 O   0  0
   22.5140   -7.7580    0.0000 O   0  0
   16.7980   -9.4080    0.0000 C   0  0
   17.5130   -8.9950    0.0000 C   0  0
   18.2270   -9.4080    0.0000 C   0  0
   18.2270  -10.2330    0.0000 C   0  0
   18.9420  -10.6450    0.0000 C   0  0
   18.9420  -11.4700    0.0000 C   0  0
   18.2270  -11.8830    0.0000 C   0  0
   17.5130  -11.4700    0.0000 C   0  0
   16.7980  -11.8830    0.0000 C   0  0
   16.0840  -11.4700    0.0000 C   0  0
   16.0840  -10.6450    0.0000 C   0  0
   15.3690  -10.2330    0.0000 C   0  0
   15.3690   -9.4080    0.0000 C   0  0
   16.0840   -8.9950    0.0000 C   0  0
   16.0840   -8.1700    0.0000 C   0  0
   16.7980   -7.7580    0.0000 C   0  0
   17.5130   -8.1700    0.0000 C   0  0
   18.2270   -7.7580    0.0000 C   0  0
   18.9420   -8.1700    0.0000 C   0  0
   19.6560   -7.7580    0.0000 C   0  0
   19.6560   -6.9330    0.0000 O   0  0
   26.8010   -5.2830    0.0000 C   0  0
   27.5150   -5.6950    0.0000 C   0  0
   28.2300   -5.2830    0.0000 C   0  0
   28.9440   -5.6950    0.0000 C   0  0
   29.6590   -5.2830    0.0000 C   0  0
   30.3730   -5.6950    0.0000 C   0  0
   30.3730   -6.5200    0.0000 C   0  0
   29.6590   -6.9330    0.0000 C   0  0
   29.6590   -7.7580    0.0000 C   0  0
   28.9440   -8.1700    0.0000 C   0  0
   28.2300   -7.7580    0.0000 C   0  0
   27.5150   -8.1700    0.0000 C   0  0
   26.8010   -7.7580    0.0000 C   0  0
   26.0860   -8.1700    0.0000 C   0  0
   25.3720   -7.7580    0.0000 C   0  0
   24.6580   -8.1700    0.0000 C   0  0
   23.9430   -7.7580    0.0000 C   0  0
   23.2280   -8.1700    0.0000 C   0  0
   23.2280   -8.9950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07509

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14194

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   23.6930  -12.4740    0.0000 C   0  0
   23.6930  -13.2980    0.0000 C   0  0  1  0  0  0
   22.9790  -13.7110    0.0000 C   0  0
   24.4080  -12.0610    0.0000 O   0  0
   22.2640  -13.2980    0.0000 O   0  0
   24.4080  -13.7110    0.0000 O   0  0
   25.1220  -18.2480    0.0000 C   0  0
   25.1220  -17.4240    0.0000 C   0  0
   24.4080  -17.0110    0.0000 C   0  0
   24.4080  -16.1860    0.0000 C   0  0
   23.6930  -15.7740    0.0000 C   0  0
   23.6930  -14.9480    0.0000 C   0  0
   22.9790  -14.5360    0.0000 C   0  0
   22.2640  -14.9480    0.0000 C   0  0
   22.2640  -15.7740    0.0000 C   0  0
   21.5500  -16.1860    0.0000 C   0  0
   20.8360  -15.7740    0.0000 C   0  0
   20.1210  -16.1860    0.0000 C   0  0
   19.4070  -15.7740    0.0000 C   0  0
   19.4070  -14.9480    0.0000 C   0  0
   18.6920  -14.5360    0.0000 C   0  0
   18.6920  -13.7110    0.0000 C   0  0
   19.4070  -13.2980    0.0000 C   0  0
   20.1210  -13.7110    0.0000 C   0  0
   20.8360  -13.2980    0.0000 C   0  0
   21.5500  -13.7110    0.0000 C   0  0
   21.5500  -14.5360    0.0000 O   0  0
   26.5510  -12.4740    0.0000 C   0  0
   27.2660  -12.0610    0.0000 C   0  0
   27.2660  -11.2360    0.0000 C   0  0
   27.9800  -10.8240    0.0000 C   0  0
   27.9800   -9.9980    0.0000 C   0  0
   28.6950   -9.5860    0.0000 C   0  0
   29.4090   -9.9980    0.0000 C   0  0
   29.4090  -10.8240    0.0000 C   0  0
   30.1240  -11.2360    0.0000 C   0  0
   30.1240  -12.0610    0.0000 C   0  0
   29.4090  -12.4740    0.0000 C   0  0
   29.4090  -13.2980    0.0000 C   0  0
   28.6950  -13.7110    0.0000 C   0  0
   27.9800  -13.2980    0.0000 C   0  0
   27.2660  -13.7110    0.0000 C   0  0
   26.5510  -13.2980    0.0000 C   0  0
   25.8370  -13.7110    0.0000 C   0  0
   25.1220  -13.2980    0.0000 C   0  0
   25.1220  -12.4740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07510

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14195

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   20.9350   -8.2050    0.0000 C   0  0
   20.9350   -7.3800    0.0000 C   0  0  1  0  0  0
   20.2210   -6.9670    0.0000 C   0  0
   21.6500   -8.6170    0.0000 O   0  0
   19.5060   -7.3800    0.0000 O   0  0
   21.6500   -6.9670    0.0000 O   0  0
   15.9340   -8.6170    0.0000 C   0  0
   16.6480   -8.2050    0.0000 C   0  0
   17.3630   -8.6170    0.0000 C   0  0
   17.3630   -9.4420    0.0000 C   0  0
   18.0770   -9.8550    0.0000 C   0  0
   18.0770  -10.6800    0.0000 C   0  0
   17.3630  -11.0920    0.0000 C   0  0
   16.6480  -10.6800    0.0000 C   0  0
   15.9340  -11.0920    0.0000 C   0  0
   15.2200  -10.6800    0.0000 C   0  0
   15.2200   -9.8550    0.0000 C   0  0
   14.5050   -9.4420    0.0000 C   0  0
   14.5050   -8.6170    0.0000 C   0  0
   15.2200   -8.2050    0.0000 C   0  0
   15.2200   -7.3800    0.0000 C   0  0
   15.9340   -6.9670    0.0000 C   0  0
   16.6480   -7.3800    0.0000 C   0  0
   17.3630   -6.9670    0.0000 C   0  0
   18.0770   -7.3800    0.0000 C   0  0
   18.7920   -6.9670    0.0000 C   0  0
   18.7920   -6.1420    0.0000 O   0  0
   26.6510   -3.2550    0.0000 C   0  0
   27.3660   -3.6670    0.0000 C   0  0
   28.0800   -3.2550    0.0000 C   0  0
   28.7940   -3.6670    0.0000 C   0  0
   28.7940   -4.4920    0.0000 C   0  0
   29.5090   -4.9050    0.0000 C   0  0
   29.5090   -5.7300    0.0000 C   0  0
   28.7940   -6.1420    0.0000 C   0  0
   28.7940   -6.9670    0.0000 C   0  0
   28.0800   -7.3800    0.0000 C   0  0
   27.3660   -6.9670    0.0000 C   0  0
   26.6510   -7.3800    0.0000 C   0  0
   25.9370   -6.9670    0.0000 C   0  0
   25.2220   -7.3800    0.0000 C   0  0
   24.5080   -6.9670    0.0000 C   0  0
   23.7930   -7.3800    0.0000 C   0  0
   23.0790   -6.9670    0.0000 C   0  0
   22.3640   -7.3800    0.0000 C   0  0
   22.3640   -8.2050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07511

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14196

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.7110  -11.8520    0.0000 C   0  0
   22.7110  -12.6770    0.0000 C   0  0  1  0  0  0
   21.9970  -13.0900    0.0000 C   0  0
   23.4260  -11.4400    0.0000 O   0  0
   21.2820  -12.6770    0.0000 O   0  0
   23.4260  -13.0900    0.0000 O   0  0
   24.1400  -17.6270    0.0000 C   0  0
   24.1400  -16.8020    0.0000 C   0  0
   23.4260  -16.3900    0.0000 C   0  0
   23.4260  -15.5640    0.0000 C   0  0
   22.7110  -15.1520    0.0000 C   0  0
   22.7110  -14.3270    0.0000 C   0  0
   21.9970  -13.9140    0.0000 C   0  0
   21.2820  -14.3270    0.0000 C   0  0
   21.2820  -15.1520    0.0000 C   0  0
   20.5680  -15.5640    0.0000 C   0  0
   19.8530  -15.1520    0.0000 C   0  0
   19.1390  -15.5640    0.0000 C   0  0
   18.4240  -15.1520    0.0000 C   0  0
   18.4240  -14.3270    0.0000 C   0  0
   17.7100  -13.9140    0.0000 C   0  0
   17.7100  -13.0900    0.0000 C   0  0
   18.4240  -12.6770    0.0000 C   0  0
   19.1390  -13.0900    0.0000 C   0  0
   19.8530  -12.6770    0.0000 C   0  0
   20.5680  -13.0900    0.0000 C   0  0
   20.5680  -13.9140    0.0000 O   0  0
   24.8550  -10.6140    0.0000 C   0  0
   25.5690  -10.2020    0.0000 C   0  0
   25.5690   -9.3770    0.0000 C   0  0
   26.2840   -8.9640    0.0000 C   0  0
   26.9980   -9.3770    0.0000 C   0  0
   27.7130   -8.9640    0.0000 C   0  0
   28.4270   -9.3770    0.0000 C   0  0
   28.4270  -10.2020    0.0000 C   0  0
   29.1420  -10.6140    0.0000 C   0  0
   29.1420  -11.4400    0.0000 C   0  0
   28.4270  -11.8520    0.0000 C   0  0
   28.4270  -12.6770    0.0000 C   0  0
   27.7130  -13.0900    0.0000 C   0  0
   26.9980  -12.6770    0.0000 C   0  0
   26.2840  -13.0900    0.0000 C   0  0
   25.5690  -12.6770    0.0000 C   0  0
   24.8550  -13.0900    0.0000 C   0  0
   24.1400  -12.6770    0.0000 C   0  0
   24.1400  -11.8520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07512

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14197

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.5940  -12.2210    0.0000 C   0  0
   21.5940  -13.0460    0.0000 C   0  0  1  0  0  0
   20.8800  -13.4580    0.0000 C   0  0
   22.3080  -11.8080    0.0000 O   0  0
   20.1650  -13.0460    0.0000 O   0  0
   22.3080  -13.4580    0.0000 O   0  0
   23.0230  -17.9960    0.0000 C   0  0
   23.0230  -17.1710    0.0000 C   0  0
   22.3080  -16.7580    0.0000 C   0  0
   22.3080  -15.9330    0.0000 C   0  0
   21.5940  -15.5210    0.0000 C   0  0
   21.5940  -14.6960    0.0000 C   0  0
   20.8800  -14.2830    0.0000 C   0  0
   20.1650  -14.6960    0.0000 C   0  0
   20.1650  -15.5210    0.0000 C   0  0
   19.4500  -15.9330    0.0000 C   0  0
   18.7360  -15.5210    0.0000 C   0  0
   18.0220  -15.9330    0.0000 C   0  0
   17.3070  -15.5210    0.0000 C   0  0
   17.3070  -14.6960    0.0000 C   0  0
   16.5930  -14.2830    0.0000 C   0  0
   16.5930  -13.4580    0.0000 C   0  0
   17.3070  -13.0460    0.0000 C   0  0
   18.0220  -13.4580    0.0000 C   0  0
   18.7360  -13.0460    0.0000 C   0  0
   19.4500  -13.4580    0.0000 C   0  0
   19.4500  -14.2830    0.0000 O   0  0
   36.5980  -13.4580    0.0000 C   0  0
   35.8830  -13.0460    0.0000 C   0  0
   35.1690  -13.4580    0.0000 C   0  0
   34.4540  -13.0460    0.0000 C   0  0
   33.7400  -13.4580    0.0000 C   0  0
   33.0260  -13.0460    0.0000 C   0  0
   32.3110  -13.4580    0.0000 C   0  0
   31.5960  -13.0460    0.0000 C   0  0
   30.8820  -13.4580    0.0000 C   0  0
   30.1680  -13.0460    0.0000 C   0  0
   29.4530  -13.4580    0.0000 C   0  0
   28.7390  -13.0460    0.0000 C   0  0
   28.0240  -13.4580    0.0000 C   0  0
   27.3100  -13.0460    0.0000 C   0  0
   26.5950  -13.4580    0.0000 C   0  0
   25.8810  -13.0460    0.0000 C   0  0
   25.1660  -13.4580    0.0000 C   0  0
   24.4520  -13.0460    0.0000 C   0  0
   23.7370  -13.4580    0.0000 C   0  0
   23.0230  -13.0460    0.0000 C   0  0
   23.0230  -12.2210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:0/0:0)

> <Source_Id>
HMDB07513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14198

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.6980   -7.4150    0.0000 C   0  0
   23.6980   -6.5900    0.0000 C   0  0  1  0  0  0
   22.9840   -6.1770    0.0000 C   0  0
   24.4130   -7.8270    0.0000 O   0  0
   22.2690   -6.5900    0.0000 O   0  0
   24.4130   -6.1770    0.0000 O   0  0
   18.6970   -7.8270    0.0000 C   0  0
   19.4110   -7.4150    0.0000 C   0  0
   20.1260   -7.8270    0.0000 C   0  0
   20.1260   -8.6520    0.0000 C   0  0
   20.8400   -9.0650    0.0000 C   0  0
   20.8400   -9.8900    0.0000 C   0  0
   20.1260  -10.3020    0.0000 C   0  0
   19.4110   -9.8900    0.0000 C   0  0
   18.6970  -10.3020    0.0000 C   0  0
   17.9820   -9.8900    0.0000 C   0  0
   17.9820   -9.0650    0.0000 C   0  0
   17.2680   -8.6520    0.0000 C   0  0
   17.2680   -7.8270    0.0000 C   0  0
   17.9820   -7.4150    0.0000 C   0  0
   17.9820   -6.5900    0.0000 C   0  0
   18.6970   -6.1770    0.0000 C   0  0
   19.4110   -6.5900    0.0000 C   0  0
   20.1260   -6.1770    0.0000 C   0  0
   20.8400   -6.5900    0.0000 C   0  0
   21.5550   -6.1770    0.0000 C   0  0
   21.5550   -5.3520    0.0000 O   0  0
   30.1280   -1.2270    0.0000 C   0  0
   30.8430   -1.6400    0.0000 C   0  0
   30.8430   -2.4650    0.0000 C   0  0
   31.5580   -2.8770    0.0000 C   0  0
   31.5580   -3.7020    0.0000 C   0  0
   32.2720   -4.1150    0.0000 C   0  0
   32.2720   -4.9400    0.0000 C   0  0
   32.9860   -5.3520    0.0000 C   0  0
   32.9860   -6.1770    0.0000 C   0  0
   32.2720   -6.5900    0.0000 C   0  0
   31.5580   -6.1770    0.0000 C   0  0
   30.8430   -6.5900    0.0000 C   0  0
   30.1280   -6.1770    0.0000 C   0  0
   29.4140   -6.5900    0.0000 C   0  0
   28.7000   -6.1770    0.0000 C   0  0
   27.9850   -6.5900    0.0000 C   0  0
   27.2710   -6.1770    0.0000 C   0  0
   26.5560   -6.5900    0.0000 C   0  0
   25.8420   -6.1770    0.0000 C   0  0
   25.1270   -6.5900    0.0000 C   0  0
   25.1270   -7.4150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07514

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14199

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.6060   -8.0660    0.0000 C   0  0
   21.6060   -7.2410    0.0000 C   0  0  1  0  0  0
   20.8920   -6.8280    0.0000 C   0  0
   22.3210   -8.4780    0.0000 O   0  0
   20.1770   -7.2410    0.0000 O   0  0
   22.3210   -6.8280    0.0000 O   0  0
   16.6050   -8.4780    0.0000 C   0  0
   17.3200   -8.0660    0.0000 C   0  0
   18.0340   -8.4780    0.0000 C   0  0
   18.0340   -9.3040    0.0000 C   0  0
   18.7480   -9.7160    0.0000 C   0  0
   18.7480  -10.5410    0.0000 C   0  0
   18.0340  -10.9540    0.0000 C   0  0
   17.3200  -10.5410    0.0000 C   0  0
   16.6050  -10.9540    0.0000 C   0  0
   15.8900  -10.5410    0.0000 C   0  0
   15.8900   -9.7160    0.0000 C   0  0
   15.1760   -9.3040    0.0000 C   0  0
   15.1760   -8.4780    0.0000 C   0  0
   15.8900   -8.0660    0.0000 C   0  0
   15.8900   -7.2410    0.0000 C   0  0
   16.6050   -6.8280    0.0000 C   0  0
   17.3200   -7.2410    0.0000 C   0  0
   18.0340   -6.8280    0.0000 C   0  0
   18.7480   -7.2410    0.0000 C   0  0
   19.4630   -6.8280    0.0000 C   0  0
   19.4630   -6.0040    0.0000 O   0  0
   28.0360   -4.3540    0.0000 C   0  0
   28.7510   -4.7660    0.0000 C   0  0
   29.4660   -4.3540    0.0000 C   0  0
   30.1800   -4.7660    0.0000 C   0  0
   30.8940   -4.3540    0.0000 C   0  0
   31.6090   -4.7660    0.0000 C   0  0
   31.6090   -5.5910    0.0000 C   0  0
   30.8940   -6.0040    0.0000 C   0  0
   30.8940   -6.8280    0.0000 C   0  0
   30.1800   -7.2410    0.0000 C   0  0
   29.4660   -6.8280    0.0000 C   0  0
   28.7510   -7.2410    0.0000 C   0  0
   28.0360   -6.8280    0.0000 C   0  0
   27.3220   -7.2410    0.0000 C   0  0
   26.6080   -6.8280    0.0000 C   0  0
   25.8930   -7.2410    0.0000 C   0  0
   25.1790   -6.8280    0.0000 C   0  0
   24.4640   -7.2410    0.0000 C   0  0
   23.7500   -6.8280    0.0000 C   0  0
   23.0350   -7.2410    0.0000 C   0  0
   23.0350   -8.0660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07515

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14200

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   20.9090   -9.1020    0.0000 C   0  0
   20.9090   -8.2780    0.0000 C   0  0  1  0  0  0
   20.1940   -7.8650    0.0000 C   0  0
   21.6230   -9.5150    0.0000 O   0  0
   19.4800   -8.2780    0.0000 O   0  0
   21.6230   -7.8650    0.0000 O   0  0
   15.9080   -9.5150    0.0000 C   0  0
   16.6220   -9.1020    0.0000 C   0  0
   17.3370   -9.5150    0.0000 C   0  0
   17.3370  -10.3400    0.0000 C   0  0
   18.0510  -10.7520    0.0000 C   0  0
   18.0510  -11.5780    0.0000 C   0  0
   17.3370  -11.9900    0.0000 C   0  0
   16.6220  -11.5780    0.0000 C   0  0
   15.9080  -11.9900    0.0000 C   0  0
   15.1930  -11.5780    0.0000 C   0  0
   15.1930  -10.7520    0.0000 C   0  0
   14.4790  -10.3400    0.0000 C   0  0
   14.4790   -9.5150    0.0000 C   0  0
   15.1930   -9.1020    0.0000 C   0  0
   15.1930   -8.2780    0.0000 C   0  0
   15.9080   -7.8650    0.0000 C   0  0
   16.6220   -8.2780    0.0000 C   0  0
   17.3370   -7.8650    0.0000 C   0  0
   18.0510   -8.2780    0.0000 C   0  0
   18.7660   -7.8650    0.0000 C   0  0
   18.7660   -7.0400    0.0000 O   0  0
   21.6230   -0.4400    0.0000 C   0  0
   22.3380   -0.8520    0.0000 C   0  0
   22.3380   -1.6780    0.0000 C   0  0
   23.0520   -2.0900    0.0000 C   0  0
   23.0520   -2.9150    0.0000 C   0  0
   23.7670   -3.3280    0.0000 C   0  0
   23.7670   -4.1520    0.0000 C   0  0
   24.4810   -4.5650    0.0000 C   0  0
   25.1960   -4.1520    0.0000 C   0  0
   25.9100   -4.5650    0.0000 C   0  0
   25.9100   -5.3900    0.0000 C   0  0
   26.6250   -5.8020    0.0000 C   0  0
   26.6250   -6.6280    0.0000 C   0  0
   25.9100   -7.0400    0.0000 C   0  0
   25.9100   -7.8650    0.0000 C   0  0
   25.1960   -8.2780    0.0000 C   0  0
   24.4810   -7.8650    0.0000 C   0  0
   23.7670   -8.2780    0.0000 C   0  0
   23.0520   -7.8650    0.0000 C   0  0
   22.3380   -8.2780    0.0000 C   0  0
   22.3380   -9.1020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07516

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14201

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.0120  -10.4400    0.0000 C   0  0
   23.0120  -11.2650    0.0000 C   0  0  1  0  0  0
   22.2980  -11.6780    0.0000 C   0  0
   23.7270  -10.0280    0.0000 O   0  0
   21.5840  -11.2650    0.0000 O   0  0
   23.7270  -11.6780    0.0000 O   0  0
   24.4410  -16.2150    0.0000 C   0  0
   24.4410  -15.3900    0.0000 C   0  0
   23.7270  -14.9780    0.0000 C   0  0
   23.7270  -14.1530    0.0000 C   0  0
   23.0120  -13.7400    0.0000 C   0  0
   23.0120  -12.9150    0.0000 C   0  0
   22.2980  -12.5030    0.0000 C   0  0
   21.5840  -12.9150    0.0000 C   0  0
   21.5840  -13.7400    0.0000 C   0  0
   20.8690  -14.1530    0.0000 C   0  0
   20.1550  -13.7400    0.0000 C   0  0
   19.4400  -14.1530    0.0000 C   0  0
   18.7260  -13.7400    0.0000 C   0  0
   18.7260  -12.9150    0.0000 C   0  0
   18.0110  -12.5030    0.0000 C   0  0
   18.0110  -11.6780    0.0000 C   0  0
   18.7260  -11.2650    0.0000 C   0  0
   19.4400  -11.6780    0.0000 C   0  0
   20.1550  -11.2650    0.0000 C   0  0
   20.8690  -11.6780    0.0000 C   0  0
   20.8690  -12.5030    0.0000 O   0  0
   27.2990  -10.4400    0.0000 C   0  0
   28.0140  -10.0280    0.0000 C   0  0
   28.0140   -9.2030    0.0000 C   0  0
   28.7280   -8.7900    0.0000 C   0  0
   28.7280   -7.9650    0.0000 C   0  0
   29.4430   -7.5530    0.0000 C   0  0
   30.1570   -7.9650    0.0000 C   0  0
   30.1570   -8.7900    0.0000 C   0  0
   30.8720   -9.2030    0.0000 C   0  0
   30.8720  -10.0280    0.0000 C   0  0
   30.1570  -10.4400    0.0000 C   0  0
   30.1570  -11.2650    0.0000 C   0  0
   29.4430  -11.6780    0.0000 C   0  0
   28.7280  -11.2650    0.0000 C   0  0
   28.0140  -11.6780    0.0000 C   0  0
   27.2990  -11.2650    0.0000 C   0  0
   26.5850  -11.6780    0.0000 C   0  0
   25.8700  -11.2650    0.0000 C   0  0
   25.1560  -11.6780    0.0000 C   0  0
   24.4410  -11.2650    0.0000 C   0  0
   24.4410  -10.4400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07517

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14202

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   19.9910   -9.0440    0.0000 C   0  0
   19.9910   -8.2190    0.0000 C   0  0  1  0  0  0
   19.2770   -7.8060    0.0000 C   0  0
   20.7060   -9.4560    0.0000 O   0  0
   18.5620   -8.2190    0.0000 O   0  0
   20.7060   -7.8060    0.0000 O   0  0
   14.9900   -9.4560    0.0000 C   0  0
   15.7040   -9.0440    0.0000 C   0  0
   16.4190   -9.4560    0.0000 C   0  0
   16.4190  -10.2810    0.0000 C   0  0
   17.1340  -10.6940    0.0000 C   0  0
   17.1340  -11.5190    0.0000 C   0  0
   16.4190  -11.9310    0.0000 C   0  0
   15.7040  -11.5190    0.0000 C   0  0
   14.9900  -11.9310    0.0000 C   0  0
   14.2760  -11.5190    0.0000 C   0  0
   14.2760  -10.6940    0.0000 C   0  0
   13.5610  -10.2810    0.0000 C   0  0
   13.5610   -9.4560    0.0000 C   0  0
   14.2760   -9.0440    0.0000 C   0  0
   14.2760   -8.2190    0.0000 C   0  0
   14.9900   -7.8060    0.0000 C   0  0
   15.7040   -8.2190    0.0000 C   0  0
   16.4190   -7.8060    0.0000 C   0  0
   17.1340   -8.2190    0.0000 C   0  0
   17.8480   -7.8060    0.0000 C   0  0
   17.8480   -6.9810    0.0000 O   0  0
   24.2780   -6.5690    0.0000 C   0  0
   23.5640   -6.9810    0.0000 C   0  0
   22.8490   -6.5690    0.0000 C   0  0
   22.8490   -5.7440    0.0000 C   0  0
   22.1350   -5.3310    0.0000 C   0  0
   22.1350   -4.5060    0.0000 C   0  0
   22.8490   -4.0940    0.0000 C   0  0
   23.5640   -4.5060    0.0000 C   0  0
   24.2780   -4.0940    0.0000 C   0  0
   24.9930   -4.5060    0.0000 C   0  0
   24.9930   -5.3310    0.0000 C   0  0
   25.7070   -5.7440    0.0000 C   0  0
   25.7070   -6.5690    0.0000 C   0  0
   24.9930   -6.9810    0.0000 C   0  0
   24.9930   -7.8060    0.0000 C   0  0
   24.2780   -8.2190    0.0000 C   0  0
   23.5640   -7.8060    0.0000 C   0  0
   22.8490   -8.2190    0.0000 C   0  0
   22.1350   -7.8060    0.0000 C   0  0
   21.4200   -8.2190    0.0000 C   0  0
   21.4200   -9.0440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
LMGL02010207

> <Source_Id>
HMDB07518
LMGL02010207

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14203

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   20.1840  -10.8360    0.0000 C   0  0
   20.1840  -11.6610    0.0000 C   0  0  1  0  0  0
   19.4690  -12.0730    0.0000 C   0  0
   20.8980  -10.4230    0.0000 O   0  0
   18.7550  -11.6610    0.0000 O   0  0
   20.8980  -12.0730    0.0000 O   0  0
   21.6130  -16.6110    0.0000 C   0  0
   21.6130  -15.7860    0.0000 C   0  0
   20.8980  -15.3730    0.0000 C   0  0
   20.8980  -14.5480    0.0000 C   0  0
   20.1840  -14.1360    0.0000 C   0  0
   20.1840  -13.3110    0.0000 C   0  0
   19.4690  -12.8980    0.0000 C   0  0
   18.7550  -13.3110    0.0000 C   0  0
   18.7550  -14.1360    0.0000 C   0  0
   18.0400  -14.5480    0.0000 C   0  0
   17.3260  -14.1360    0.0000 C   0  0
   16.6120  -14.5480    0.0000 C   0  0
   15.8970  -14.1360    0.0000 C   0  0
   15.8970  -13.3110    0.0000 C   0  0
   15.1820  -12.8980    0.0000 C   0  0
   15.1820  -12.0730    0.0000 C   0  0
   15.8970  -11.6610    0.0000 C   0  0
   16.6120  -12.0730    0.0000 C   0  0
   17.3260  -11.6610    0.0000 C   0  0
   18.0400  -12.0730    0.0000 C   0  0
   18.0400  -12.8980    0.0000 O   0  0
   23.7560   -9.5980    0.0000 C   0  0
   24.4710   -9.1860    0.0000 C   0  0
   24.4710   -8.3610    0.0000 C   0  0
   25.1850   -7.9480    0.0000 C   0  0
   25.9000   -8.3610    0.0000 C   0  0
   26.6140   -7.9480    0.0000 C   0  0
   27.3280   -8.3610    0.0000 C   0  0
   27.3280   -9.1860    0.0000 C   0  0
   28.0430   -9.5980    0.0000 C   0  0
   28.0430  -10.4230    0.0000 C   0  0
   27.3280  -10.8360    0.0000 C   0  0
   27.3280  -11.6610    0.0000 C   0  0
   26.6140  -12.0730    0.0000 C   0  0
   25.9000  -11.6610    0.0000 C   0  0
   25.1850  -12.0730    0.0000 C   0  0
   24.4710  -11.6610    0.0000 C   0  0
   23.7560  -12.0730    0.0000 C   0  0
   23.0420  -11.6610    0.0000 C   0  0
   22.3270  -12.0730    0.0000 C   0  0
   21.6130  -11.6610    0.0000 C   0  0
   21.6130  -10.8360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07519

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14204

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   19.4680   -9.6910    0.0000 C   0  0
   19.4680   -8.8660    0.0000 C   0  0  1  0  0  0
   18.7540   -8.4530    0.0000 C   0  0
   20.1820  -10.1030    0.0000 O   0  0
   18.0390   -8.8660    0.0000 O   0  0
   20.1820   -8.4530    0.0000 O   0  0
   14.4670  -10.1030    0.0000 C   0  0
   15.1810   -9.6910    0.0000 C   0  0
   15.8960  -10.1030    0.0000 C   0  0
   15.8960  -10.9280    0.0000 C   0  0
   16.6100  -11.3410    0.0000 C   0  0
   16.6100  -12.1660    0.0000 C   0  0
   15.8960  -12.5780    0.0000 C   0  0
   15.1810  -12.1660    0.0000 C   0  0
   14.4670  -12.5780    0.0000 C   0  0
   13.7520  -12.1660    0.0000 C   0  0
   13.7520  -11.3410    0.0000 C   0  0
   13.0380  -10.9280    0.0000 C   0  0
   13.0380  -10.1030    0.0000 C   0  0
   13.7520   -9.6910    0.0000 C   0  0
   13.7520   -8.8660    0.0000 C   0  0
   14.4670   -8.4530    0.0000 C   0  0
   15.1810   -8.8660    0.0000 C   0  0
   15.8960   -8.4530    0.0000 C   0  0
   16.6100   -8.8660    0.0000 C   0  0
   17.3250   -8.4530    0.0000 C   0  0
   17.3250   -7.6280    0.0000 O   0  0
   22.3260   -7.2160    0.0000 C   0  0
   21.6110   -7.6280    0.0000 C   0  0
   20.8970   -7.2160    0.0000 C   0  0
   20.8970   -6.3910    0.0000 C   0  0
   21.6110   -5.9780    0.0000 C   0  0
   21.6110   -5.1530    0.0000 C   0  0
   22.3260   -4.7410    0.0000 C   0  0
   23.0400   -5.1530    0.0000 C   0  0
   23.7550   -4.7410    0.0000 C   0  0
   24.4690   -5.1530    0.0000 C   0  0
   24.4690   -5.9780    0.0000 C   0  0
   25.1840   -6.3910    0.0000 C   0  0
   25.1840   -7.2160    0.0000 C   0  0
   24.4690   -7.6280    0.0000 C   0  0
   24.4690   -8.4530    0.0000 C   0  0
   23.7550   -8.8660    0.0000 C   0  0
   23.0400   -8.4530    0.0000 C   0  0
   22.3260   -8.8660    0.0000 C   0  0
   21.6110   -8.4530    0.0000 C   0  0
   20.8970   -8.8660    0.0000 C   0  0
   20.8970   -9.6910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010217

> <Source_Id>
HMDB07520
LMGL02010217

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14205

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.5020  -12.4590    0.0000 C   0  0
   21.5020  -13.2840    0.0000 C   0  0  1  0  0  0
   20.7870  -13.6960    0.0000 C   0  0
   22.2160  -12.0460    0.0000 O   0  0
   20.0730  -13.2840    0.0000 O   0  0
   22.2160  -13.6960    0.0000 O   0  0
   22.9300  -18.2340    0.0000 C   0  0
   22.9300  -17.4090    0.0000 C   0  0
   22.2160  -16.9960    0.0000 C   0  0
   22.2160  -16.1710    0.0000 C   0  0
   21.5020  -15.7590    0.0000 C   0  0
   21.5020  -14.9340    0.0000 C   0  0
   20.7870  -14.5210    0.0000 C   0  0
   20.0730  -14.9340    0.0000 C   0  0
   20.0730  -15.7590    0.0000 C   0  0
   19.3580  -16.1710    0.0000 C   0  0
   18.6440  -15.7590    0.0000 C   0  0
   17.9290  -16.1710    0.0000 C   0  0
   17.2150  -15.7590    0.0000 C   0  0
   17.2150  -14.9340    0.0000 C   0  0
   16.5000  -14.5210    0.0000 C   0  0
   16.5000  -13.6960    0.0000 C   0  0
   17.2150  -13.2840    0.0000 C   0  0
   17.9290  -13.6960    0.0000 C   0  0
   18.6440  -13.2840    0.0000 C   0  0
   19.3580  -13.6960    0.0000 C   0  0
   19.3580  -14.5210    0.0000 O   0  0
   37.9340  -13.6960    0.0000 C   0  0
   37.2200  -13.2840    0.0000 C   0  0
   36.5050  -13.6960    0.0000 C   0  0
   35.7910  -13.2840    0.0000 C   0  0
   35.0760  -13.6960    0.0000 C   0  0
   34.3620  -13.2840    0.0000 C   0  0
   33.6480  -13.6960    0.0000 C   0  0
   32.9330  -13.2840    0.0000 C   0  0
   32.2190  -13.6960    0.0000 C   0  0
   31.5040  -13.2840    0.0000 C   0  0
   30.7900  -13.6960    0.0000 C   0  0
   30.0750  -13.2840    0.0000 C   0  0
   29.3610  -13.6960    0.0000 C   0  0
   28.6460  -13.2840    0.0000 C   0  0
   27.9320  -13.6960    0.0000 C   0  0
   27.2170  -13.2840    0.0000 C   0  0
   26.5030  -13.6960    0.0000 C   0  0
   25.7880  -13.2840    0.0000 C   0  0
   25.0740  -13.6960    0.0000 C   0  0
   24.3590  -13.2840    0.0000 C   0  0
   23.6450  -13.6960    0.0000 C   0  0
   22.9300  -13.2840    0.0000 C   0  0
   22.9300  -12.4590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:0/0:0)
LMGL02010236

> <Source_Id>
HMDB07521
LMGL02010236

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14206

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.3900   -9.0560    0.0000 C   0  0
   22.3900   -8.2310    0.0000 C   0  0  1  0  0  0
   21.6760   -7.8190    0.0000 C   0  0
   23.1050   -9.4690    0.0000 O   0  0
   20.9610   -8.2310    0.0000 O   0  0
   23.1050   -7.8190    0.0000 O   0  0
   17.3890   -9.4690    0.0000 C   0  0
   18.1040   -9.0560    0.0000 C   0  0
   18.8180   -9.4690    0.0000 C   0  0
   18.8180  -10.2940    0.0000 C   0  0
   19.5320  -10.7060    0.0000 C   0  0
   19.5320  -11.5310    0.0000 C   0  0
   18.8180  -11.9440    0.0000 C   0  0
   18.1040  -11.5310    0.0000 C   0  0
   17.3890  -11.9440    0.0000 C   0  0
   16.6740  -11.5310    0.0000 C   0  0
   16.6740  -10.7060    0.0000 C   0  0
   15.9600  -10.2940    0.0000 C   0  0
   15.9600   -9.4690    0.0000 C   0  0
   16.6740   -9.0560    0.0000 C   0  0
   16.6740   -8.2310    0.0000 C   0  0
   17.3890   -7.8190    0.0000 C   0  0
   18.1040   -8.2310    0.0000 C   0  0
   18.8180   -7.8190    0.0000 C   0  0
   19.5320   -8.2310    0.0000 C   0  0
   20.2470   -7.8190    0.0000 C   0  0
   20.2470   -6.9940    0.0000 O   0  0
   30.2500   -2.8690    0.0000 C   0  0
   30.9640   -3.2810    0.0000 C   0  0
   30.9640   -4.1060    0.0000 C   0  0
   31.6780   -4.5190    0.0000 C   0  0
   31.6780   -5.3440    0.0000 C   0  0
   32.3930   -5.7560    0.0000 C   0  0
   32.3930   -6.5810    0.0000 C   0  0
   33.1070   -6.9940    0.0000 C   0  0
   33.1070   -7.8190    0.0000 C   0  0
   32.3930   -8.2310    0.0000 C   0  0
   31.6780   -7.8190    0.0000 C   0  0
   30.9640   -8.2310    0.0000 C   0  0
   30.2500   -7.8190    0.0000 C   0  0
   29.5350   -8.2310    0.0000 C   0  0
   28.8200   -7.8190    0.0000 C   0  0
   28.1060   -8.2310    0.0000 C   0  0
   27.3920   -7.8190    0.0000 C   0  0
   26.6770   -8.2310    0.0000 C   0  0
   25.9630   -7.8190    0.0000 C   0  0
   25.2480   -8.2310    0.0000 C   0  0
   24.5340   -7.8190    0.0000 C   0  0
   23.8190   -8.2310    0.0000 C   0  0
   23.8190   -9.0560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/0:0)
LMGL02010245

> <Source_Id>
HMDB07522
LMGL02010245

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14207

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.9160   -7.4760    0.0000 C   0  0
   23.9160   -6.6510    0.0000 C   0  0  1  0  0  0
   23.2010   -6.2390    0.0000 C   0  0
   24.6300   -7.8890    0.0000 O   0  0
   22.4870   -6.6510    0.0000 O   0  0
   24.6300   -6.2390    0.0000 O   0  0
   18.9140   -7.8890    0.0000 C   0  0
   19.6290   -7.4760    0.0000 C   0  0
   20.3430   -7.8890    0.0000 C   0  0
   20.3430   -8.7140    0.0000 C   0  0
   21.0580   -9.1260    0.0000 C   0  0
   21.0580   -9.9510    0.0000 C   0  0
   20.3430  -10.3640    0.0000 C   0  0
   19.6290   -9.9510    0.0000 C   0  0
   18.9140  -10.3640    0.0000 C   0  0
   18.2000   -9.9510    0.0000 C   0  0
   18.2000   -9.1260    0.0000 C   0  0
   17.4850   -8.7140    0.0000 C   0  0
   17.4850   -7.8890    0.0000 C   0  0
   18.2000   -7.4760    0.0000 C   0  0
   18.2000   -6.6510    0.0000 C   0  0
   18.9140   -6.2390    0.0000 C   0  0
   19.6290   -6.6510    0.0000 C   0  0
   20.3430   -6.2390    0.0000 C   0  0
   21.0580   -6.6510    0.0000 C   0  0
   21.7720   -6.2390    0.0000 C   0  0
   21.7720   -5.4140    0.0000 O   0  0
   31.7750   -3.7640    0.0000 C   0  0
   32.4890   -4.1760    0.0000 C   0  0
   33.2040   -3.7640    0.0000 C   0  0
   33.9180   -4.1760    0.0000 C   0  0
   34.6330   -3.7640    0.0000 C   0  0
   35.3470   -4.1760    0.0000 C   0  0
   35.3470   -5.0010    0.0000 C   0  0
   34.6330   -5.4140    0.0000 C   0  0
   34.6330   -6.2390    0.0000 C   0  0
   33.9180   -6.6510    0.0000 C   0  0
   33.2040   -6.2390    0.0000 C   0  0
   32.4890   -6.6510    0.0000 C   0  0
   31.7750   -6.2390    0.0000 C   0  0
   31.0600   -6.6510    0.0000 C   0  0
   30.3460   -6.2390    0.0000 C   0  0
   29.6310   -6.6510    0.0000 C   0  0
   28.9170   -6.2390    0.0000 C   0  0
   28.2020   -6.6510    0.0000 C   0  0
   27.4880   -6.2390    0.0000 C   0  0
   26.7730   -6.6510    0.0000 C   0  0
   26.0590   -6.2390    0.0000 C   0  0
   25.3440   -6.6510    0.0000 C   0  0
   25.3440   -7.4760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z)/0:0)
LMGL02010261

> <Source_Id>
HMDB07523
LMGL02010261

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14208

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.4940   -8.2260    0.0000 C   0  0
   21.4940   -7.4010    0.0000 C   0  0  1  0  0  0
   20.7790   -6.9890    0.0000 C   0  0
   22.2080   -8.6390    0.0000 O   0  0
   20.0650   -7.4010    0.0000 O   0  0
   22.2080   -6.9890    0.0000 O   0  0
   16.4920   -8.6390    0.0000 C   0  0
   17.2070   -8.2260    0.0000 C   0  0
   17.9210   -8.6390    0.0000 C   0  0
   17.9210   -9.4640    0.0000 C   0  0
   18.6360   -9.8760    0.0000 C   0  0
   18.6360  -10.7010    0.0000 C   0  0
   17.9210  -11.1140    0.0000 C   0  0
   17.2070  -10.7010    0.0000 C   0  0
   16.4920  -11.1140    0.0000 C   0  0
   15.7780  -10.7010    0.0000 C   0  0
   15.7780   -9.8760    0.0000 C   0  0
   15.0630   -9.4640    0.0000 C   0  0
   15.0630   -8.6390    0.0000 C   0  0
   15.7780   -8.2260    0.0000 C   0  0
   15.7780   -7.4010    0.0000 C   0  0
   16.4920   -6.9890    0.0000 C   0  0
   17.2070   -7.4010    0.0000 C   0  0
   17.9210   -6.9890    0.0000 C   0  0
   18.6360   -7.4010    0.0000 C   0  0
   19.3500   -6.9890    0.0000 C   0  0
   19.3500   -6.1640    0.0000 O   0  0
   27.2090   -5.7510    0.0000 C   0  0
   26.4950   -6.1640    0.0000 C   0  0
   25.7800   -5.7510    0.0000 C   0  0
   25.7800   -4.9260    0.0000 C   0  0
   25.0660   -4.5140    0.0000 C   0  0
   25.0660   -3.6890    0.0000 C   0  0
   25.7800   -3.2760    0.0000 C   0  0
   26.4950   -3.6890    0.0000 C   0  0
   27.2090   -3.2760    0.0000 C   0  0
   27.9240   -3.6890    0.0000 C   0  0
   27.9240   -4.5140    0.0000 C   0  0
   28.6380   -4.9260    0.0000 C   0  0
   28.6380   -5.7510    0.0000 C   0  0
   27.9240   -6.1640    0.0000 C   0  0
   27.9240   -6.9890    0.0000 C   0  0
   27.2090   -7.4010    0.0000 C   0  0
   26.4950   -6.9890    0.0000 C   0  0
   25.7800   -7.4010    0.0000 C   0  0
   25.0660   -6.9890    0.0000 C   0  0
   24.3520   -7.4010    0.0000 C   0  0
   23.6370   -6.9890    0.0000 C   0  0
   22.9230   -7.4010    0.0000 C   0  0
   22.9230   -8.2260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010268

> <Source_Id>
HMDB07524
LMGL02010268

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14209

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.4340  -10.0890    0.0000 C   0  0
   22.4340  -10.9140    0.0000 C   0  0  1  0  0  0
   21.7200  -11.3270    0.0000 C   0  0
   23.1480   -9.6770    0.0000 O   0  0
   21.0050  -10.9140    0.0000 O   0  0
   23.1480  -11.3270    0.0000 O   0  0
   23.8630  -15.8640    0.0000 C   0  0
   23.8630  -15.0390    0.0000 C   0  0
   23.1480  -14.6270    0.0000 C   0  0
   23.1480  -13.8020    0.0000 C   0  0
   22.4340  -13.3890    0.0000 C   0  0
   22.4340  -12.5640    0.0000 C   0  0
   21.7200  -12.1520    0.0000 C   0  0
   21.0050  -12.5640    0.0000 C   0  0
   21.0050  -13.3890    0.0000 C   0  0
   20.2910  -13.8020    0.0000 C   0  0
   19.5760  -13.3890    0.0000 C   0  0
   18.8620  -13.8020    0.0000 C   0  0
   18.1470  -13.3890    0.0000 C   0  0
   18.1470  -12.5640    0.0000 C   0  0
   17.4330  -12.1520    0.0000 C   0  0
   17.4330  -11.3270    0.0000 C   0  0
   18.1470  -10.9140    0.0000 C   0  0
   18.8620  -11.3270    0.0000 C   0  0
   19.5760  -10.9140    0.0000 C   0  0
   20.2910  -11.3270    0.0000 C   0  0
   20.2910  -12.1520    0.0000 O   0  0
   21.0050   -5.1390    0.0000 C   0  0
   21.0050   -5.9640    0.0000 C   0  0
   21.7200   -6.3770    0.0000 C   0  0
   21.7200   -7.2020    0.0000 C   0  0
   22.4340   -7.6140    0.0000 C   0  0
   22.4340   -8.4390    0.0000 C   0  0
   23.1480   -8.8520    0.0000 C   0  0
   23.8630   -8.4390    0.0000 C   0  0
   23.8630   -7.6140    0.0000 C   0  0
   24.5770   -7.2020    0.0000 C   0  0
   25.2920   -7.6140    0.0000 C   0  0
   26.0060   -7.2020    0.0000 C   0  0
   26.7210   -7.6140    0.0000 C   0  0
   26.7210   -8.4390    0.0000 C   0  0
   27.4350   -8.8520    0.0000 C   0  0
   27.4350   -9.6770    0.0000 C   0  0
   26.7210  -10.0890    0.0000 C   0  0
   26.7210  -10.9140    0.0000 C   0  0
   26.0060  -11.3270    0.0000 C   0  0
   25.2920  -10.9140    0.0000 C   0  0
   24.5770  -11.3270    0.0000 C   0  0
   23.8630  -10.9140    0.0000 C   0  0
   23.8630  -10.0890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07525

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14210

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   18.7250   -8.0740    0.0000 C   0  0
   18.7250   -7.2490    0.0000 C   0  0  1  0  0  0
   18.0110   -6.8370    0.0000 C   0  0
   19.4400   -8.4870    0.0000 O   0  0
   17.2960   -7.2490    0.0000 O   0  0
   19.4400   -6.8370    0.0000 O   0  0
   13.7240   -8.4870    0.0000 C   0  0
   14.4380   -8.0740    0.0000 C   0  0
   15.1530   -8.4870    0.0000 C   0  0
   15.1530   -9.3120    0.0000 C   0  0
   15.8670   -9.7240    0.0000 C   0  0
   15.8670  -10.5490    0.0000 C   0  0
   15.1530  -10.9620    0.0000 C   0  0
   14.4380  -10.5490    0.0000 C   0  0
   13.7240  -10.9620    0.0000 C   0  0
   13.0090  -10.5490    0.0000 C   0  0
   13.0090   -9.7240    0.0000 C   0  0
   12.2950   -9.3120    0.0000 C   0  0
   12.2950   -8.4870    0.0000 C   0  0
   13.0090   -8.0740    0.0000 C   0  0
   13.0090   -7.2490    0.0000 C   0  0
   13.7240   -6.8370    0.0000 C   0  0
   14.4380   -7.2490    0.0000 C   0  0
   15.1530   -6.8370    0.0000 C   0  0
   15.8670   -7.2490    0.0000 C   0  0
   16.5820   -6.8370    0.0000 C   0  0
   16.5820   -6.0120    0.0000 O   0  0
   23.0120   -5.5990    0.0000 C   0  0
   22.2980   -6.0120    0.0000 C   0  0
   21.5830   -5.5990    0.0000 C   0  0
   21.5830   -4.7740    0.0000 C   0  0
   22.2980   -4.3620    0.0000 C   0  0
   22.2980   -3.5370    0.0000 C   0  0
   23.0120   -3.1240    0.0000 C   0  0
   23.7260   -3.5370    0.0000 C   0  0
   24.4410   -3.1240    0.0000 C   0  0
   25.1550   -3.5370    0.0000 C   0  0
   25.1550   -4.3620    0.0000 C   0  0
   25.8700   -4.7740    0.0000 C   0  0
   25.8700   -5.5990    0.0000 C   0  0
   25.1550   -6.0120    0.0000 C   0  0
   25.1550   -6.8370    0.0000 C   0  0
   24.4410   -7.2490    0.0000 C   0  0
   23.7260   -6.8370    0.0000 C   0  0
   23.0120   -7.2490    0.0000 C   0  0
   22.2980   -6.8370    0.0000 C   0  0
   21.5830   -7.2490    0.0000 C   0  0
   20.8690   -6.8370    0.0000 C   0  0
   20.1540   -7.2490    0.0000 C   0  0
   20.1540   -8.0740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010275

> <Source_Id>
HMDB07526
LMGL02010275

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14211

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.4030   -9.8520    0.0000 C   0  0
   22.4030  -10.6780    0.0000 C   0  0  1  0  0  0
   21.6890  -11.0900    0.0000 C   0  0
   23.1180   -9.4400    0.0000 O   0  0
   20.9740  -10.6780    0.0000 O   0  0
   23.1180  -11.0900    0.0000 O   0  0
   23.8320  -15.6280    0.0000 C   0  0
   23.8320  -14.8020    0.0000 C   0  0
   23.1180  -14.3900    0.0000 C   0  0
   23.1180  -13.5650    0.0000 C   0  0
   22.4030  -13.1520    0.0000 C   0  0
   22.4030  -12.3280    0.0000 C   0  0
   21.6890  -11.9150    0.0000 C   0  0
   20.9740  -12.3280    0.0000 C   0  0
   20.9740  -13.1520    0.0000 C   0  0
   20.2600  -13.5650    0.0000 C   0  0
   19.5460  -13.1520    0.0000 C   0  0
   18.8310  -13.5650    0.0000 C   0  0
   18.1170  -13.1520    0.0000 C   0  0
   18.1170  -12.3280    0.0000 C   0  0
   17.4020  -11.9150    0.0000 C   0  0
   17.4020  -11.0900    0.0000 C   0  0
   18.1170  -10.6780    0.0000 C   0  0
   18.8310  -11.0900    0.0000 C   0  0
   19.5460  -10.6780    0.0000 C   0  0
   20.2600  -11.0900    0.0000 C   0  0
   20.2600  -11.9150    0.0000 O   0  0
   22.4030   -4.9020    0.0000 C   0  0
   22.4030   -5.7280    0.0000 C   0  0
   23.1180   -6.1400    0.0000 C   0  0
   23.1180   -6.9650    0.0000 C   0  0
   22.4030   -7.3780    0.0000 C   0  0
   22.4030   -8.2020    0.0000 C   0  0
   23.1180   -8.6150    0.0000 C   0  0
   23.8320   -8.2020    0.0000 C   0  0
   23.8320   -7.3780    0.0000 C   0  0
   24.5470   -6.9650    0.0000 C   0  0
   25.2610   -7.3780    0.0000 C   0  0
   25.9760   -6.9650    0.0000 C   0  0
   26.6900   -7.3780    0.0000 C   0  0
   26.6900   -8.2020    0.0000 C   0  0
   27.4050   -8.6150    0.0000 C   0  0
   27.4050   -9.4400    0.0000 C   0  0
   26.6900   -9.8520    0.0000 C   0  0
   26.6900  -10.6780    0.0000 C   0  0
   25.9760  -11.0900    0.0000 C   0  0
   25.2610  -10.6780    0.0000 C   0  0
   24.5470  -11.0900    0.0000 C   0  0
   23.8320  -10.6780    0.0000 C   0  0
   23.8320   -9.8520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010281

> <Source_Id>
HMDB07527
LMGL02010281

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14212

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.5160  -14.2460    0.0000 C   0  0
   24.5160  -15.0710    0.0000 C   0  0  1  0  0  0
   23.8010  -15.4830    0.0000 C   0  0
   25.2300  -13.8330    0.0000 O   0  0
   23.0870  -15.0710    0.0000 O   0  0
   25.2300  -15.4830    0.0000 O   0  0
   25.9450  -20.0210    0.0000 C   0  0
   25.9450  -19.1960    0.0000 C   0  0
   25.2300  -18.7830    0.0000 C   0  0
   25.2300  -17.9580    0.0000 C   0  0
   24.5160  -17.5460    0.0000 C   0  0
   24.5160  -16.7210    0.0000 C   0  0
   23.8010  -16.3080    0.0000 C   0  0
   23.0870  -16.7210    0.0000 C   0  0
   23.0870  -17.5460    0.0000 C   0  0
   22.3720  -17.9580    0.0000 C   0  0
   21.6580  -17.5460    0.0000 C   0  0
   20.9440  -17.9580    0.0000 C   0  0
   20.2290  -17.5460    0.0000 C   0  0
   20.2290  -16.7210    0.0000 C   0  0
   19.5140  -16.3080    0.0000 C   0  0
   19.5140  -15.4830    0.0000 C   0  0
   20.2290  -15.0710    0.0000 C   0  0
   20.9440  -15.4830    0.0000 C   0  0
   21.6580  -15.0710    0.0000 C   0  0
   22.3720  -15.4830    0.0000 C   0  0
   22.3720  -16.3080    0.0000 O   0  0
   42.3780  -15.4830    0.0000 C   0  0
   41.6630  -15.0710    0.0000 C   0  0
   40.9490  -15.4830    0.0000 C   0  0
   40.2340  -15.0710    0.0000 C   0  0
   39.5200  -15.4830    0.0000 C   0  0
   38.8050  -15.0710    0.0000 C   0  0
   38.0910  -15.4830    0.0000 C   0  0
   37.3760  -15.0710    0.0000 C   0  0
   36.6620  -15.4830    0.0000 C   0  0
   35.9470  -15.0710    0.0000 C   0  0
   35.2330  -15.4830    0.0000 C   0  0
   34.5180  -15.0710    0.0000 C   0  0
   33.8040  -15.4830    0.0000 C   0  0
   33.0900  -15.0710    0.0000 C   0  0
   32.3750  -15.4830    0.0000 C   0  0
   31.6600  -15.0710    0.0000 C   0  0
   30.9460  -15.4830    0.0000 C   0  0
   30.2320  -15.0710    0.0000 C   0  0
   29.5170  -15.4830    0.0000 C   0  0
   28.8030  -15.0710    0.0000 C   0  0
   28.0880  -15.4830    0.0000 C   0  0
   27.3740  -15.0710    0.0000 C   0  0
   26.6590  -15.4830    0.0000 C   0  0
   25.9450  -15.0710    0.0000 C   0  0
   25.9450  -14.2460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/24:0/0:0)

> <Source_Id>
HMDB07528

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14213

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   20.8470   -8.4040    0.0000 C   0  0
   20.8470   -7.5790    0.0000 C   0  0  1  0  0  0
   20.1320   -7.1660    0.0000 C   0  0
   21.5610   -8.8160    0.0000 O   0  0
   19.4180   -7.5790    0.0000 O   0  0
   21.5610   -7.1660    0.0000 O   0  0
   15.8450   -8.8160    0.0000 C   0  0
   16.5600   -8.4040    0.0000 C   0  0
   17.2740   -8.8160    0.0000 C   0  0
   17.2740   -9.6420    0.0000 C   0  0
   17.9890  -10.0540    0.0000 C   0  0
   17.9890  -10.8790    0.0000 C   0  0
   17.2740  -11.2920    0.0000 C   0  0
   16.5600  -10.8790    0.0000 C   0  0
   15.8450  -11.2920    0.0000 C   0  0
   15.1310  -10.8790    0.0000 C   0  0
   15.1310  -10.0540    0.0000 C   0  0
   14.4160   -9.6420    0.0000 C   0  0
   14.4160   -8.8160    0.0000 C   0  0
   15.1310   -8.4040    0.0000 C   0  0
   15.1310   -7.5790    0.0000 C   0  0
   15.8450   -7.1660    0.0000 C   0  0
   16.5600   -7.5790    0.0000 C   0  0
   17.2740   -7.1660    0.0000 C   0  0
   17.9890   -7.5790    0.0000 C   0  0
   18.7030   -7.1660    0.0000 C   0  0
   18.7030   -6.3420    0.0000 O   0  0
   30.1350   -2.2160    0.0000 C   0  0
   30.8490   -2.6290    0.0000 C   0  0
   30.8490   -3.4540    0.0000 C   0  0
   31.5640   -3.8660    0.0000 C   0  0
   31.5640   -4.6920    0.0000 C   0  0
   32.2780   -5.1040    0.0000 C   0  0
   32.2780   -5.9290    0.0000 C   0  0
   32.9930   -6.3420    0.0000 C   0  0
   32.9930   -7.1660    0.0000 C   0  0
   32.2780   -7.5790    0.0000 C   0  0
   31.5640   -7.1660    0.0000 C   0  0
   30.8490   -7.5790    0.0000 C   0  0
   30.1350   -7.1660    0.0000 C   0  0
   29.4200   -7.5790    0.0000 C   0  0
   28.7060   -7.1660    0.0000 C   0  0
   27.9910   -7.5790    0.0000 C   0  0
   27.2770   -7.1660    0.0000 C   0  0
   26.5620   -7.5790    0.0000 C   0  0
   25.8480   -7.1660    0.0000 C   0  0
   25.1330   -7.5790    0.0000 C   0  0
   24.4190   -7.1660    0.0000 C   0  0
   23.7040   -7.5790    0.0000 C   0  0
   22.9900   -7.1660    0.0000 C   0  0
   22.2760   -7.5790    0.0000 C   0  0
   22.2760   -8.4040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:4(5Z,8Z,11Z,14Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07529

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(5Z,8Z,11Z,14Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14214

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   22.7630  -10.4820    0.0000 C   0  0
   22.7630  -11.3070    0.0000 C   0  0  1  0  0  0
   22.0480  -11.7200    0.0000 C   0  0
   23.4770  -10.0700    0.0000 O   0  0
   21.3340  -11.3070    0.0000 O   0  0
   23.4770  -11.7200    0.0000 O   0  0
   18.4760  -13.7820    0.0000 C   0  0
   17.7620  -14.1940    0.0000 C   0  0
   17.7620  -15.0200    0.0000 C   0  0
   17.0470  -15.4320    0.0000 C   0  0
   16.3330  -15.0200    0.0000 C   0  0
   15.6180  -15.4320    0.0000 C   0  0
   14.9040  -15.0200    0.0000 C   0  0
   14.9040  -14.1940    0.0000 C   0  0
   14.1890  -13.7820    0.0000 C   0  0
   14.1890  -12.9570    0.0000 C   0  0
   14.9040  -12.5440    0.0000 C   0  0
   14.9040  -11.7200    0.0000 C   0  0
   15.6180  -11.3070    0.0000 C   0  0
   16.3330  -11.7200    0.0000 C   0  0
   17.0470  -11.3070    0.0000 C   0  0
   17.7620  -11.7200    0.0000 C   0  0
   18.4760  -11.3070    0.0000 C   0  0
   19.1910  -11.7200    0.0000 C   0  0
   19.9050  -11.3070    0.0000 C   0  0
   20.6200  -11.7200    0.0000 C   0  0
   20.6200  -12.5440    0.0000 O   0  0
   33.4800  -11.7200    0.0000 C   0  0
   32.7660  -11.3070    0.0000 C   0  0
   32.0510  -11.7200    0.0000 C   0  0
   31.3370  -11.3070    0.0000 C   0  0
   30.6220  -11.7200    0.0000 C   0  0
   29.9080  -11.3070    0.0000 C   0  0
   29.1930  -11.7200    0.0000 C   0  0
   28.4790  -11.3070    0.0000 C   0  0
   27.7640  -11.7200    0.0000 C   0  0
   27.0500  -11.3070    0.0000 C   0  0
   26.3350  -11.7200    0.0000 C   0  0
   25.6210  -11.3070    0.0000 C   0  0
   24.9060  -11.7200    0.0000 C   0  0
   24.1920  -11.3070    0.0000 C   0  0
   24.1920  -10.4820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/14:0/0:0)

> <Source_Id>
HMDB07530

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14215

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   23.7790   -8.5740    0.0000 C   0  0
   23.7790   -7.7490    0.0000 C   0  0  1  0  0  0
   23.0640   -7.3360    0.0000 C   0  0
   24.4930   -8.9860    0.0000 O   0  0
   22.3500   -7.7490    0.0000 O   0  0
   24.4930   -7.3360    0.0000 O   0  0
   20.9210  -10.2240    0.0000 C   0  0
   21.6360   -9.8110    0.0000 C   0  0
   21.6360   -8.9860    0.0000 C   0  0
   20.9210   -8.5740    0.0000 C   0  0
   20.2070   -8.9860    0.0000 C   0  0
   20.2070   -9.8110    0.0000 C   0  0
   19.4920  -10.2240    0.0000 C   0  0
   18.7780   -9.8110    0.0000 C   0  0
   18.0630  -10.2240    0.0000 C   0  0
   17.3490   -9.8110    0.0000 C   0  0
   17.3490   -8.9860    0.0000 C   0  0
   16.6340   -8.5740    0.0000 C   0  0
   16.6340   -7.7490    0.0000 C   0  0
   17.3490   -7.3360    0.0000 C   0  0
   18.0630   -7.7490    0.0000 C   0  0
   18.7780   -7.3360    0.0000 C   0  0
   19.4920   -7.7490    0.0000 C   0  0
   20.2070   -7.3360    0.0000 C   0  0
   20.9210   -7.7490    0.0000 C   0  0
   21.6360   -7.3360    0.0000 C   0  0
   21.6360   -6.5110    0.0000 O   0  0
   30.2090   -4.8610    0.0000 C   0  0
   30.9240   -5.2740    0.0000 C   0  0
   30.9240   -6.0990    0.0000 C   0  0
   31.6380   -6.5110    0.0000 C   0  0
   31.6380   -7.3360    0.0000 C   0  0
   30.9240   -7.7490    0.0000 C   0  0
   30.2090   -7.3360    0.0000 C   0  0
   29.4950   -7.7490    0.0000 C   0  0
   28.7800   -7.3360    0.0000 C   0  0
   28.0660   -7.7490    0.0000 C   0  0
   27.3510   -7.3360    0.0000 C   0  0
   26.6370   -7.7490    0.0000 C   0  0
   25.9220   -7.3360    0.0000 C   0  0
   25.2080   -7.7490    0.0000 C   0  0
   25.2080   -8.5740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07531

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14216

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   28.3200   -7.3490    0.0000 C   0  0
   28.3200   -6.5240    0.0000 C   0  0  1  0  0  0
   27.6050   -6.1120    0.0000 C   0  0
   29.0340   -7.7620    0.0000 O   0  0
   26.8910   -6.5240    0.0000 O   0  0
   29.0340   -6.1120    0.0000 O   0  0
   25.4620   -8.9990    0.0000 C   0  0
   26.1760   -8.5870    0.0000 C   0  0
   26.1760   -7.7620    0.0000 C   0  0
   25.4620   -7.3490    0.0000 C   0  0
   24.7480   -7.7620    0.0000 C   0  0
   24.7480   -8.5870    0.0000 C   0  0
   24.0330   -8.9990    0.0000 C   0  0
   23.3190   -8.5870    0.0000 C   0  0
   22.6040   -8.9990    0.0000 C   0  0
   21.8900   -8.5870    0.0000 C   0  0
   21.8900   -7.7620    0.0000 C   0  0
   21.1750   -7.3490    0.0000 C   0  0
   21.1750   -6.5240    0.0000 C   0  0
   21.8900   -6.1120    0.0000 C   0  0
   22.6040   -6.5240    0.0000 C   0  0
   23.3190   -6.1120    0.0000 C   0  0
   24.0330   -6.5240    0.0000 C   0  0
   24.7480   -6.1120    0.0000 C   0  0
   25.4620   -6.5240    0.0000 C   0  0
   26.1760   -6.1120    0.0000 C   0  0
   26.1760   -5.2870    0.0000 O   0  0
   39.7510   -6.5240    0.0000 C   0  0
   39.0370   -6.1120    0.0000 C   0  0
   38.3220   -6.5240    0.0000 C   0  0
   37.6080   -6.1120    0.0000 C   0  0
   36.8940   -6.5240    0.0000 C   0  0
   36.1790   -6.1120    0.0000 C   0  0
   35.4650   -6.5240    0.0000 C   0  0
   34.7500   -6.1120    0.0000 C   0  0
   34.0360   -6.5240    0.0000 C   0  0
   33.3210   -6.1120    0.0000 C   0  0
   32.6070   -6.5240    0.0000 C   0  0
   31.8920   -6.1120    0.0000 C   0  0
   31.1780   -6.5240    0.0000 C   0  0
   30.4630   -6.1120    0.0000 C   0  0
   29.7490   -6.5240    0.0000 C   0  0
   29.7490   -7.3490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/15:0/0:0)

> <Source_Id>
HMDB07532

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14217

> <Molecular_Formula>
C38H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   22.7740  -13.4690    0.0000 C   0  0
   22.7740  -14.2940    0.0000 C   0  0  1  0  0  0
   22.0600  -14.7060    0.0000 C   0  0
   23.4890  -13.0560    0.0000 O   0  0
   21.3450  -14.2940    0.0000 O   0  0
   23.4890  -14.7060    0.0000 O   0  0
   18.4870  -16.7690    0.0000 C   0  0
   17.7730  -17.1810    0.0000 C   0  0
   17.7730  -18.0060    0.0000 C   0  0
   17.0580  -18.4190    0.0000 C   0  0
   16.3440  -18.0060    0.0000 C   0  0
   15.6290  -18.4190    0.0000 C   0  0
   14.9150  -18.0060    0.0000 C   0  0
   14.9150  -17.1810    0.0000 C   0  0
   14.2000  -16.7690    0.0000 C   0  0
   14.2000  -15.9440    0.0000 C   0  0
   14.9150  -15.5310    0.0000 C   0  0
   14.9150  -14.7060    0.0000 C   0  0
   15.6290  -14.2940    0.0000 C   0  0
   16.3440  -14.7060    0.0000 C   0  0
   17.0580  -14.2940    0.0000 C   0  0
   17.7730  -14.7060    0.0000 C   0  0
   18.4870  -14.2940    0.0000 C   0  0
   19.2020  -14.7060    0.0000 C   0  0
   19.9160  -14.2940    0.0000 C   0  0
   20.6310  -14.7060    0.0000 C   0  0
   20.6310  -15.5310    0.0000 O   0  0
   34.9200  -14.7060    0.0000 C   0  0
   34.2060  -14.2940    0.0000 C   0  0
   33.4910  -14.7060    0.0000 C   0  0
   32.7770  -14.2940    0.0000 C   0  0
   32.0620  -14.7060    0.0000 C   0  0
   31.3480  -14.2940    0.0000 C   0  0
   30.6330  -14.7060    0.0000 C   0  0
   29.9190  -14.2940    0.0000 C   0  0
   29.2040  -14.7060    0.0000 C   0  0
   28.4900  -14.2940    0.0000 C   0  0
   27.7750  -14.7060    0.0000 C   0  0
   27.0610  -14.2940    0.0000 C   0  0
   26.3460  -14.7060    0.0000 C   0  0
   25.6320  -14.2940    0.0000 C   0  0
   24.9180  -14.7060    0.0000 C   0  0
   24.2030  -14.2940    0.0000 C   0  0
   24.2030  -13.4690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/16:0/0:0)

> <Source_Id>
HMDB07533

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14218

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   26.4800   -7.1730    0.0000 C   0  0
   26.4800   -6.3480    0.0000 C   0  0  1  0  0  0
   25.7660   -5.9360    0.0000 C   0  0
   27.1950   -7.5860    0.0000 O   0  0
   25.0510   -6.3480    0.0000 O   0  0
   27.1950   -5.9360    0.0000 O   0  0
   23.6220   -8.8230    0.0000 C   0  0
   24.3370   -8.4100    0.0000 C   0  0
   24.3370   -7.5860    0.0000 C   0  0
   23.6220   -7.1730    0.0000 C   0  0
   22.9080   -7.5860    0.0000 C   0  0
   22.9080   -8.4100    0.0000 C   0  0
   22.1930   -8.8230    0.0000 C   0  0
   21.4790   -8.4100    0.0000 C   0  0
   20.7640   -8.8230    0.0000 C   0  0
   20.0500   -8.4100    0.0000 C   0  0
   20.0500   -7.5860    0.0000 C   0  0
   19.3360   -7.1730    0.0000 C   0  0
   19.3360   -6.3480    0.0000 C   0  0
   20.0500   -5.9360    0.0000 C   0  0
   20.7640   -6.3480    0.0000 C   0  0
   21.4790   -5.9360    0.0000 C   0  0
   22.1930   -6.3480    0.0000 C   0  0
   22.9080   -5.9360    0.0000 C   0  0
   23.6220   -6.3480    0.0000 C   0  0
   24.3370   -5.9360    0.0000 C   0  0
   24.3370   -5.1100    0.0000 O   0  0
   32.1960   -2.2230    0.0000 C   0  0
   32.9100   -2.6360    0.0000 C   0  0
   32.9100   -3.4600    0.0000 C   0  0
   33.6250   -3.8730    0.0000 C   0  0
   33.6250   -4.6980    0.0000 C   0  0
   34.3390   -5.1100    0.0000 C   0  0
   34.3390   -5.9360    0.0000 C   0  0
   33.6250   -6.3480    0.0000 C   0  0
   32.9100   -5.9360    0.0000 C   0  0
   32.1960   -6.3480    0.0000 C   0  0
   31.4820   -5.9360    0.0000 C   0  0
   30.7670   -6.3480    0.0000 C   0  0
   30.0530   -5.9360    0.0000 C   0  0
   29.3380   -6.3480    0.0000 C   0  0
   28.6240   -5.9360    0.0000 C   0  0
   27.9090   -6.3480    0.0000 C   0  0
   27.9090   -7.1730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07534

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14219

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.4440  -11.6190    0.0000 C   0  0
   24.4440  -12.4440    0.0000 C   0  0  1  0  0  0
   23.7300  -12.8570    0.0000 C   0  0
   25.1590  -11.2070    0.0000 O   0  0
   23.0160  -12.4440    0.0000 O   0  0
   25.1590  -12.8570    0.0000 O   0  0
   20.1580  -14.9190    0.0000 C   0  0
   19.4430  -15.3320    0.0000 C   0  0
   19.4430  -16.1570    0.0000 C   0  0
   18.7290  -16.5690    0.0000 C   0  0
   18.0140  -16.1570    0.0000 C   0  0
   17.3000  -16.5690    0.0000 C   0  0
   16.5850  -16.1570    0.0000 C   0  0
   16.5850  -15.3320    0.0000 C   0  0
   15.8710  -14.9190    0.0000 C   0  0
   15.8710  -14.0940    0.0000 C   0  0
   16.5850  -13.6820    0.0000 C   0  0
   16.5850  -12.8570    0.0000 C   0  0
   17.3000  -12.4440    0.0000 C   0  0
   18.0140  -12.8570    0.0000 C   0  0
   18.7290  -12.4440    0.0000 C   0  0
   19.4430  -12.8570    0.0000 C   0  0
   20.1580  -12.4440    0.0000 C   0  0
   20.8720  -12.8570    0.0000 C   0  0
   21.5870  -12.4440    0.0000 C   0  0
   22.3010  -12.8570    0.0000 C   0  0
   22.3010  -13.6820    0.0000 O   0  0
   38.0200  -12.8570    0.0000 C   0  0
   37.3050  -12.4440    0.0000 C   0  0
   36.5900  -12.8570    0.0000 C   0  0
   35.8760  -12.4440    0.0000 C   0  0
   35.1620  -12.8570    0.0000 C   0  0
   34.4470  -12.4440    0.0000 C   0  0
   33.7330  -12.8570    0.0000 C   0  0
   33.0180  -12.4440    0.0000 C   0  0
   32.3040  -12.8570    0.0000 C   0  0
   31.5890  -12.4440    0.0000 C   0  0
   30.8750  -12.8570    0.0000 C   0  0
   30.1600  -12.4440    0.0000 C   0  0
   29.4460  -12.8570    0.0000 C   0  0
   28.7310  -12.4440    0.0000 C   0  0
   28.0170  -12.8570    0.0000 C   0  0
   27.3020  -12.4440    0.0000 C   0  0
   26.5880  -12.8570    0.0000 C   0  0
   25.8740  -12.4440    0.0000 C   0  0
   25.8740  -11.6190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:0/0:0)

> <Source_Id>
HMDB07535

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14220

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.8860   -5.6530    0.0000 C   0  0
   25.8860   -4.8280    0.0000 C   0  0  1  0  0  0
   25.1710   -4.4150    0.0000 C   0  0
   26.6000   -6.0650    0.0000 O   0  0
   24.4570   -4.8280    0.0000 O   0  0
   26.6000   -4.4150    0.0000 O   0  0
   23.0280   -7.3030    0.0000 C   0  0
   23.7420   -6.8900    0.0000 C   0  0
   23.7420   -6.0650    0.0000 C   0  0
   23.0280   -5.6530    0.0000 C   0  0
   22.3130   -6.0650    0.0000 C   0  0
   22.3130   -6.8900    0.0000 C   0  0
   21.5990   -7.3030    0.0000 C   0  0
   20.8840   -6.8900    0.0000 C   0  0
   20.1700   -7.3030    0.0000 C   0  0
   19.4550   -6.8900    0.0000 C   0  0
   19.4550   -6.0650    0.0000 C   0  0
   18.7410   -5.6530    0.0000 C   0  0
   18.7410   -4.8280    0.0000 C   0  0
   19.4550   -4.4150    0.0000 C   0  0
   20.1700   -4.8280    0.0000 C   0  0
   20.8840   -4.4150    0.0000 C   0  0
   21.5990   -4.8280    0.0000 C   0  0
   22.3130   -4.4150    0.0000 C   0  0
   23.0280   -4.8280    0.0000 C   0  0
   23.7420   -4.4150    0.0000 C   0  0
   23.7420   -3.5900    0.0000 O   0  0
   33.0300   -0.7030    0.0000 C   0  0
   33.7450   -1.1150    0.0000 C   0  0
   33.7450   -1.9400    0.0000 C   0  0
   34.4590   -2.3530    0.0000 C   0  0
   34.4590   -3.1780    0.0000 C   0  0
   35.1740   -3.5900    0.0000 C   0  0
   35.1740   -4.4150    0.0000 C   0  0
   34.4590   -4.8280    0.0000 C   0  0
   33.7450   -4.4150    0.0000 C   0  0
   33.0300   -4.8280    0.0000 C   0  0
   32.3160   -4.4150    0.0000 C   0  0
   31.6010   -4.8280    0.0000 C   0  0
   30.8870   -4.4150    0.0000 C   0  0
   30.1720   -4.8280    0.0000 C   0  0
   29.4580   -4.4150    0.0000 C   0  0
   28.7440   -4.8280    0.0000 C   0  0
   28.0290   -4.4150    0.0000 C   0  0
   27.3140   -4.8280    0.0000 C   0  0
   27.3140   -5.6530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07536

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14221

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.6070   -7.1110    0.0000 C   0  0
   24.6070   -6.2860    0.0000 C   0  0  1  0  0  0
   23.8920   -5.8730    0.0000 C   0  0
   25.3210   -7.5230    0.0000 O   0  0
   23.1780   -6.2860    0.0000 O   0  0
   25.3210   -5.8730    0.0000 O   0  0
   21.7490   -8.7610    0.0000 C   0  0
   22.4630   -8.3480    0.0000 C   0  0
   22.4630   -7.5230    0.0000 C   0  0
   21.7490   -7.1110    0.0000 C   0  0
   21.0340   -7.5230    0.0000 C   0  0
   21.0340   -8.3480    0.0000 C   0  0
   20.3200   -8.7610    0.0000 C   0  0
   19.6050   -8.3480    0.0000 C   0  0
   18.8910   -8.7610    0.0000 C   0  0
   18.1760   -8.3480    0.0000 C   0  0
   18.1760   -7.5230    0.0000 C   0  0
   17.4620   -7.1110    0.0000 C   0  0
   17.4620   -6.2860    0.0000 C   0  0
   18.1760   -5.8730    0.0000 C   0  0
   18.8910   -6.2860    0.0000 C   0  0
   19.6050   -5.8730    0.0000 C   0  0
   20.3200   -6.2860    0.0000 C   0  0
   21.0340   -5.8730    0.0000 C   0  0
   21.7490   -6.2860    0.0000 C   0  0
   22.4630   -5.8730    0.0000 C   0  0
   22.4630   -5.0480    0.0000 O   0  0
   29.6080   -0.9230    0.0000 C   0  0
   30.3220   -1.3360    0.0000 C   0  0
   30.3220   -2.1610    0.0000 C   0  0
   31.0370   -2.5730    0.0000 C   0  0
   31.0370   -3.3980    0.0000 C   0  0
   31.7510   -3.8110    0.0000 C   0  0
   31.7510   -4.6360    0.0000 C   0  0
   32.4660   -5.0480    0.0000 C   0  0
   32.4660   -5.8730    0.0000 C   0  0
   31.7510   -6.2860    0.0000 C   0  0
   31.0370   -5.8730    0.0000 C   0  0
   30.3220   -6.2860    0.0000 C   0  0
   29.6080   -5.8730    0.0000 C   0  0
   28.8940   -6.2860    0.0000 C   0  0
   28.1790   -5.8730    0.0000 C   0  0
   27.4650   -6.2860    0.0000 C   0  0
   26.7500   -5.8730    0.0000 C   0  0
   26.0360   -6.2860    0.0000 C   0  0
   26.0360   -7.1110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07537

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14222

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   29.7310   -8.4140    0.0000 C   0  0
   29.7310   -7.5890    0.0000 C   0  0  1  0  0  0
   29.0170   -7.1770    0.0000 C   0  0
   30.4460   -8.8270    0.0000 O   0  0
   28.3020   -7.5890    0.0000 O   0  0
   30.4460   -7.1770    0.0000 O   0  0
   26.8730  -10.0640    0.0000 C   0  0
   27.5880   -9.6520    0.0000 C   0  0
   27.5880   -8.8270    0.0000 C   0  0
   26.8730   -8.4140    0.0000 C   0  0
   26.1590   -8.8270    0.0000 C   0  0
   26.1590   -9.6520    0.0000 C   0  0
   25.4440  -10.0640    0.0000 C   0  0
   24.7300   -9.6520    0.0000 C   0  0
   24.0150  -10.0640    0.0000 C   0  0
   23.3010   -9.6520    0.0000 C   0  0
   23.3010   -8.8270    0.0000 C   0  0
   22.5860   -8.4140    0.0000 C   0  0
   22.5860   -7.5890    0.0000 C   0  0
   23.3010   -7.1770    0.0000 C   0  0
   24.0150   -7.5890    0.0000 C   0  0
   24.7300   -7.1770    0.0000 C   0  0
   25.4440   -7.5890    0.0000 C   0  0
   26.1590   -7.1770    0.0000 C   0  0
   26.8730   -7.5890    0.0000 C   0  0
   27.5880   -7.1770    0.0000 C   0  0
   27.5880   -6.3520    0.0000 O   0  0
   34.7320   -4.7020    0.0000 C   0  0
   35.4470   -5.1140    0.0000 C   0  0
   36.1610   -4.7020    0.0000 C   0  0
   36.8760   -5.1140    0.0000 C   0  0
   37.5900   -4.7020    0.0000 C   0  0
   38.3050   -5.1140    0.0000 C   0  0
   38.3050   -5.9390    0.0000 C   0  0
   37.5900   -6.3520    0.0000 C   0  0
   37.5900   -7.1770    0.0000 C   0  0
   36.8760   -7.5890    0.0000 C   0  0
   36.1610   -7.1770    0.0000 C   0  0
   35.4470   -7.5890    0.0000 C   0  0
   34.7320   -7.1770    0.0000 C   0  0
   34.0180   -7.5890    0.0000 C   0  0
   33.3040   -7.1770    0.0000 C   0  0
   32.5890   -7.5890    0.0000 C   0  0
   31.8750   -7.1770    0.0000 C   0  0
   31.1600   -7.5890    0.0000 C   0  0
   31.1600   -8.4140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07538

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14223

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.6450  -11.9750    0.0000 C   0  0
   25.6450  -12.8000    0.0000 C   0  0  1  0  0  0
   24.9310  -13.2120    0.0000 C   0  0
   26.3600  -11.5620    0.0000 O   0  0
   24.2160  -12.8000    0.0000 O   0  0
   26.3600  -13.2120    0.0000 O   0  0
   21.3580  -15.2750    0.0000 C   0  0
   20.6440  -15.6880    0.0000 C   0  0
   20.6440  -16.5120    0.0000 C   0  0
   19.9300  -16.9250    0.0000 C   0  0
   19.2150  -16.5120    0.0000 C   0  0
   18.5000  -16.9250    0.0000 C   0  0
   17.7860  -16.5120    0.0000 C   0  0
   17.7860  -15.6880    0.0000 C   0  0
   17.0720  -15.2750    0.0000 C   0  0
   17.0720  -14.4500    0.0000 C   0  0
   17.7860  -14.0380    0.0000 C   0  0
   17.7860  -13.2120    0.0000 C   0  0
   18.5000  -12.8000    0.0000 C   0  0
   19.2150  -13.2120    0.0000 C   0  0
   19.9300  -12.8000    0.0000 C   0  0
   20.6440  -13.2120    0.0000 C   0  0
   21.3580  -12.8000    0.0000 C   0  0
   22.0730  -13.2120    0.0000 C   0  0
   22.7870  -12.8000    0.0000 C   0  0
   23.5020  -13.2120    0.0000 C   0  0
   23.5020  -14.0380    0.0000 O   0  0
   28.5030  -11.9750    0.0000 C   0  0
   29.2180  -11.5620    0.0000 C   0  0
   29.2180  -10.7380    0.0000 C   0  0
   29.9320  -10.3250    0.0000 C   0  0
   29.9320   -9.5000    0.0000 C   0  0
   30.6460   -9.0880    0.0000 C   0  0
   31.3610   -9.5000    0.0000 C   0  0
   31.3610  -10.3250    0.0000 C   0  0
   32.0750  -10.7380    0.0000 C   0  0
   32.0750  -11.5620    0.0000 C   0  0
   31.3610  -11.9750    0.0000 C   0  0
   31.3610  -12.8000    0.0000 C   0  0
   30.6460  -13.2120    0.0000 C   0  0
   29.9320  -12.8000    0.0000 C   0  0
   29.2180  -13.2120    0.0000 C   0  0
   28.5030  -12.8000    0.0000 C   0  0
   27.7890  -13.2120    0.0000 C   0  0
   27.0740  -12.8000    0.0000 C   0  0
   27.0740  -11.9750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07539

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14224

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.8620   -5.5320    0.0000 C   0  0
   25.8620   -4.7070    0.0000 C   0  0  1  0  0  0
   25.1470   -4.2940    0.0000 C   0  0
   26.5760   -5.9440    0.0000 O   0  0
   24.4330   -4.7070    0.0000 O   0  0
   26.5760   -4.2940    0.0000 O   0  0
   23.0040   -7.1820    0.0000 C   0  0
   23.7180   -6.7690    0.0000 C   0  0
   23.7180   -5.9440    0.0000 C   0  0
   23.0040   -5.5320    0.0000 C   0  0
   22.2890   -5.9440    0.0000 C   0  0
   22.2890   -6.7690    0.0000 C   0  0
   21.5750   -7.1820    0.0000 C   0  0
   20.8600   -6.7690    0.0000 C   0  0
   20.1460   -7.1820    0.0000 C   0  0
   19.4310   -6.7690    0.0000 C   0  0
   19.4310   -5.9440    0.0000 C   0  0
   18.7170   -5.5320    0.0000 C   0  0
   18.7170   -4.7070    0.0000 C   0  0
   19.4310   -4.2940    0.0000 C   0  0
   20.1460   -4.7070    0.0000 C   0  0
   20.8600   -4.2940    0.0000 C   0  0
   21.5750   -4.7070    0.0000 C   0  0
   22.2890   -4.2940    0.0000 C   0  0
   23.0040   -4.7070    0.0000 C   0  0
   23.7180   -4.2940    0.0000 C   0  0
   23.7180   -3.4690    0.0000 O   0  0
   31.5770   -0.5820    0.0000 C   0  0
   32.2920   -0.9940    0.0000 C   0  0
   33.0060   -0.5820    0.0000 C   0  0
   33.7210   -0.9940    0.0000 C   0  0
   33.7210   -1.8190    0.0000 C   0  0
   34.4350   -2.2320    0.0000 C   0  0
   34.4350   -3.0570    0.0000 C   0  0
   33.7210   -3.4690    0.0000 C   0  0
   33.7210   -4.2940    0.0000 C   0  0
   33.0060   -4.7070    0.0000 C   0  0
   32.2920   -4.2940    0.0000 C   0  0
   31.5770   -4.7070    0.0000 C   0  0
   30.8630   -4.2940    0.0000 C   0  0
   30.1480   -4.7070    0.0000 C   0  0
   29.4340   -4.2940    0.0000 C   0  0
   28.7190   -4.7070    0.0000 C   0  0
   28.0050   -4.2940    0.0000 C   0  0
   27.2900   -4.7070    0.0000 C   0  0
   27.2900   -5.5320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07540

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14225

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   27.1770  -12.4240    0.0000 C   0  0
   27.1770  -13.2490    0.0000 C   0  0  1  0  0  0
   26.4630  -13.6620    0.0000 C   0  0
   27.8920  -12.0120    0.0000 O   0  0
   25.7480  -13.2490    0.0000 O   0  0
   27.8920  -13.6620    0.0000 O   0  0
   22.8910  -15.7240    0.0000 C   0  0
   22.1760  -16.1370    0.0000 C   0  0
   22.1760  -16.9620    0.0000 C   0  0
   21.4620  -17.3740    0.0000 C   0  0
   20.7470  -16.9620    0.0000 C   0  0
   20.0330  -17.3740    0.0000 C   0  0
   19.3180  -16.9620    0.0000 C   0  0
   19.3180  -16.1370    0.0000 C   0  0
   18.6040  -15.7240    0.0000 C   0  0
   18.6040  -14.8990    0.0000 C   0  0
   19.3180  -14.4870    0.0000 C   0  0
   19.3180  -13.6620    0.0000 C   0  0
   20.0330  -13.2490    0.0000 C   0  0
   20.7470  -13.6620    0.0000 C   0  0
   21.4620  -13.2490    0.0000 C   0  0
   22.1760  -13.6620    0.0000 C   0  0
   22.8910  -13.2490    0.0000 C   0  0
   23.6050  -13.6620    0.0000 C   0  0
   24.3200  -13.2490    0.0000 C   0  0
   25.0340  -13.6620    0.0000 C   0  0
   25.0340  -14.4870    0.0000 O   0  0
   29.3210  -11.1870    0.0000 C   0  0
   30.0350  -10.7740    0.0000 C   0  0
   30.0350   -9.9490    0.0000 C   0  0
   30.7500   -9.5370    0.0000 C   0  0
   31.4640   -9.9490    0.0000 C   0  0
   32.1790   -9.5370    0.0000 C   0  0
   32.8930   -9.9490    0.0000 C   0  0
   32.8930  -10.7740    0.0000 C   0  0
   33.6080  -11.1870    0.0000 C   0  0
   33.6080  -12.0120    0.0000 C   0  0
   32.8930  -12.4240    0.0000 C   0  0
   32.8930  -13.2490    0.0000 C   0  0
   32.1790  -13.6620    0.0000 C   0  0
   31.4640  -13.2490    0.0000 C   0  0
   30.7500  -13.6620    0.0000 C   0  0
   30.0350  -13.2490    0.0000 C   0  0
   29.3210  -13.6620    0.0000 C   0  0
   28.6060  -13.2490    0.0000 C   0  0
   28.6060  -12.4240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14226

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.6100  -10.5610    0.0000 C   0  0
   21.6100  -11.3860    0.0000 C   0  0  1  0  0  0
   20.8960  -11.7990    0.0000 C   0  0
   22.3240  -10.1490    0.0000 O   0  0
   20.1810  -11.3860    0.0000 O   0  0
   22.3240  -11.7990    0.0000 O   0  0
   17.3230  -13.8610    0.0000 C   0  0
   16.6090  -14.2740    0.0000 C   0  0
   16.6090  -15.0990    0.0000 C   0  0
   15.8940  -15.5110    0.0000 C   0  0
   15.1800  -15.0990    0.0000 C   0  0
   14.4650  -15.5110    0.0000 C   0  0
   13.7510  -15.0990    0.0000 C   0  0
   13.7510  -14.2740    0.0000 C   0  0
   13.0360  -13.8610    0.0000 C   0  0
   13.0360  -13.0360    0.0000 C   0  0
   13.7510  -12.6240    0.0000 C   0  0
   13.7510  -11.7990    0.0000 C   0  0
   14.4650  -11.3860    0.0000 C   0  0
   15.1800  -11.7990    0.0000 C   0  0
   15.8940  -11.3860    0.0000 C   0  0
   16.6090  -11.7990    0.0000 C   0  0
   17.3230  -11.3860    0.0000 C   0  0
   18.0380  -11.7990    0.0000 C   0  0
   18.7520  -11.3860    0.0000 C   0  0
   19.4670  -11.7990    0.0000 C   0  0
   19.4670  -12.6240    0.0000 O   0  0
   36.6140  -11.7990    0.0000 C   0  0
   35.9000  -11.3860    0.0000 C   0  0
   35.1850  -11.7990    0.0000 C   0  0
   34.4700  -11.3860    0.0000 C   0  0
   33.7560  -11.7990    0.0000 C   0  0
   33.0420  -11.3860    0.0000 C   0  0
   32.3270  -11.7990    0.0000 C   0  0
   31.6130  -11.3860    0.0000 C   0  0
   30.8980  -11.7990    0.0000 C   0  0
   30.1840  -11.3860    0.0000 C   0  0
   29.4690  -11.7990    0.0000 C   0  0
   28.7550  -11.3860    0.0000 C   0  0
   28.0400  -11.7990    0.0000 C   0  0
   27.3260  -11.3860    0.0000 C   0  0
   26.6110  -11.7990    0.0000 C   0  0
   25.8970  -11.3860    0.0000 C   0  0
   25.1820  -11.7990    0.0000 C   0  0
   24.4680  -11.3860    0.0000 C   0  0
   23.7540  -11.7990    0.0000 C   0  0
   23.0390  -11.3860    0.0000 C   0  0
   23.0390  -10.5610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:0/0:0)

> <Source_Id>
HMDB07542

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14227

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.9620   -7.8520    0.0000 C   0  0
   27.9620   -7.0270    0.0000 C   0  0  1  0  0  0
   27.2480   -6.6140    0.0000 C   0  0
   28.6760   -8.2640    0.0000 O   0  0
   26.5330   -7.0270    0.0000 O   0  0
   28.6760   -6.6140    0.0000 O   0  0
   25.1040   -9.5020    0.0000 C   0  0
   25.8190   -9.0900    0.0000 C   0  0
   25.8190   -8.2640    0.0000 C   0  0
   25.1040   -7.8520    0.0000 C   0  0
   24.3900   -8.2640    0.0000 C   0  0
   24.3900   -9.0900    0.0000 C   0  0
   23.6750   -9.5020    0.0000 C   0  0
   22.9610   -9.0900    0.0000 C   0  0
   22.2460   -9.5020    0.0000 C   0  0
   21.5320   -9.0900    0.0000 C   0  0
   21.5320   -8.2640    0.0000 C   0  0
   20.8170   -7.8520    0.0000 C   0  0
   20.8170   -7.0270    0.0000 C   0  0
   21.5320   -6.6140    0.0000 C   0  0
   22.2460   -7.0270    0.0000 C   0  0
   22.9610   -6.6140    0.0000 C   0  0
   23.6750   -7.0270    0.0000 C   0  0
   24.3900   -6.6140    0.0000 C   0  0
   25.1040   -7.0270    0.0000 C   0  0
   25.8190   -6.6140    0.0000 C   0  0
   25.8190   -5.7900    0.0000 O   0  0
   34.3920   -1.6640    0.0000 C   0  0
   35.1070   -2.0770    0.0000 C   0  0
   35.1070   -2.9020    0.0000 C   0  0
   35.8210   -3.3140    0.0000 C   0  0
   35.8210   -4.1400    0.0000 C   0  0
   36.5360   -4.5520    0.0000 C   0  0
   36.5360   -5.3770    0.0000 C   0  0
   37.2500   -5.7900    0.0000 C   0  0
   37.2500   -6.6140    0.0000 C   0  0
   36.5360   -7.0270    0.0000 C   0  0
   35.8210   -6.6140    0.0000 C   0  0
   35.1070   -7.0270    0.0000 C   0  0
   34.3920   -6.6140    0.0000 C   0  0
   33.6780   -7.0270    0.0000 C   0  0
   32.9630   -6.6140    0.0000 C   0  0
   32.2490   -7.0270    0.0000 C   0  0
   31.5340   -6.6140    0.0000 C   0  0
   30.8200   -7.0270    0.0000 C   0  0
   30.1050   -6.6140    0.0000 C   0  0
   29.3910   -7.0270    0.0000 C   0  0
   29.3910   -7.8520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07543

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14228

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.5790   -6.6370    0.0000 C   0  0
   27.5790   -5.8120    0.0000 C   0  0  1  0  0  0
   26.8640   -5.4000    0.0000 C   0  0
   28.2930   -7.0500    0.0000 O   0  0
   26.1500   -5.8120    0.0000 O   0  0
   28.2930   -5.4000    0.0000 O   0  0
   24.7210   -8.2870    0.0000 C   0  0
   25.4360   -7.8750    0.0000 C   0  0
   25.4360   -7.0500    0.0000 C   0  0
   24.7210   -6.6370    0.0000 C   0  0
   24.0070   -7.0500    0.0000 C   0  0
   24.0070   -7.8750    0.0000 C   0  0
   23.2920   -8.2870    0.0000 C   0  0
   22.5780   -7.8750    0.0000 C   0  0
   21.8630   -8.2870    0.0000 C   0  0
   21.1490   -7.8750    0.0000 C   0  0
   21.1490   -7.0500    0.0000 C   0  0
   20.4340   -6.6370    0.0000 C   0  0
   20.4340   -5.8120    0.0000 C   0  0
   21.1490   -5.4000    0.0000 C   0  0
   21.8630   -5.8120    0.0000 C   0  0
   22.5780   -5.4000    0.0000 C   0  0
   23.2920   -5.8120    0.0000 C   0  0
   24.0070   -5.4000    0.0000 C   0  0
   24.7210   -5.8120    0.0000 C   0  0
   25.4360   -5.4000    0.0000 C   0  0
   25.4360   -4.5750    0.0000 O   0  0
   34.0090   -2.9250    0.0000 C   0  0
   34.7240   -3.3370    0.0000 C   0  0
   35.4380   -2.9250    0.0000 C   0  0
   36.1530   -3.3370    0.0000 C   0  0
   36.8670   -2.9250    0.0000 C   0  0
   37.5820   -3.3370    0.0000 C   0  0
   37.5820   -4.1620    0.0000 C   0  0
   36.8670   -4.5750    0.0000 C   0  0
   36.8670   -5.4000    0.0000 C   0  0
   36.1530   -5.8120    0.0000 C   0  0
   35.4380   -5.4000    0.0000 C   0  0
   34.7240   -5.8120    0.0000 C   0  0
   34.0090   -5.4000    0.0000 C   0  0
   33.2950   -5.8120    0.0000 C   0  0
   32.5800   -5.4000    0.0000 C   0  0
   31.8660   -5.8120    0.0000 C   0  0
   31.1510   -5.4000    0.0000 C   0  0
   30.4370   -5.8120    0.0000 C   0  0
   29.7220   -5.4000    0.0000 C   0  0
   29.0080   -5.8120    0.0000 C   0  0
   29.0080   -6.6370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07544

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14229

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.8160   -7.9490    0.0000 C   0  0
   28.8160   -7.1240    0.0000 C   0  0  1  0  0  0
   28.1020   -6.7110    0.0000 C   0  0
   29.5310   -8.3610    0.0000 O   0  0
   27.3880   -7.1240    0.0000 O   0  0
   29.5310   -6.7110    0.0000 O   0  0
   25.9590   -9.5990    0.0000 C   0  0
   26.6730   -9.1860    0.0000 C   0  0
   26.6730   -8.3610    0.0000 C   0  0
   25.9590   -7.9490    0.0000 C   0  0
   25.2440   -8.3610    0.0000 C   0  0
   25.2440   -9.1860    0.0000 C   0  0
   24.5300   -9.5990    0.0000 C   0  0
   23.8150   -9.1860    0.0000 C   0  0
   23.1010   -9.5990    0.0000 C   0  0
   22.3860   -9.1860    0.0000 C   0  0
   22.3860   -8.3610    0.0000 C   0  0
   21.6720   -7.9490    0.0000 C   0  0
   21.6720   -7.1240    0.0000 C   0  0
   22.3860   -6.7110    0.0000 C   0  0
   23.1010   -7.1240    0.0000 C   0  0
   23.8150   -6.7110    0.0000 C   0  0
   24.5300   -7.1240    0.0000 C   0  0
   25.2440   -6.7110    0.0000 C   0  0
   25.9590   -7.1240    0.0000 C   0  0
   26.6730   -6.7110    0.0000 C   0  0
   26.6730   -5.8860    0.0000 O   0  0
   29.5310    0.7140    0.0000 C   0  0
   30.2460    0.3010    0.0000 C   0  0
   30.2460   -0.5240    0.0000 C   0  0
   30.9600   -0.9360    0.0000 C   0  0
   30.9600   -1.7610    0.0000 C   0  0
   31.6740   -2.1740    0.0000 C   0  0
   31.6740   -2.9990    0.0000 C   0  0
   32.3890   -3.4110    0.0000 C   0  0
   33.1030   -2.9990    0.0000 C   0  0
   33.8180   -3.4110    0.0000 C   0  0
   33.8180   -4.2360    0.0000 C   0  0
   34.5320   -4.6490    0.0000 C   0  0
   34.5320   -5.4740    0.0000 C   0  0
   33.8180   -5.8860    0.0000 C   0  0
   33.8180   -6.7110    0.0000 C   0  0
   33.1030   -7.1240    0.0000 C   0  0
   32.3890   -6.7110    0.0000 C   0  0
   31.6740   -7.1240    0.0000 C   0  0
   30.9600   -6.7110    0.0000 C   0  0
   30.2460   -7.1240    0.0000 C   0  0
   30.2460   -7.9490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07545

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14230

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.3680  -11.9430    0.0000 C   0  0
   26.3680  -12.7680    0.0000 C   0  0  1  0  0  0
   25.6530  -13.1810    0.0000 C   0  0
   27.0820  -11.5310    0.0000 O   0  0
   24.9390  -12.7680    0.0000 O   0  0
   27.0820  -13.1810    0.0000 O   0  0
   22.0810  -15.2430    0.0000 C   0  0
   21.3670  -15.6560    0.0000 C   0  0
   21.3670  -16.4810    0.0000 C   0  0
   20.6520  -16.8930    0.0000 C   0  0
   19.9380  -16.4810    0.0000 C   0  0
   19.2230  -16.8930    0.0000 C   0  0
   18.5090  -16.4810    0.0000 C   0  0
   18.5090  -15.6560    0.0000 C   0  0
   17.7940  -15.2430    0.0000 C   0  0
   17.7940  -14.4180    0.0000 C   0  0
   18.5090  -14.0060    0.0000 C   0  0
   18.5090  -13.1810    0.0000 C   0  0
   19.2230  -12.7680    0.0000 C   0  0
   19.9380  -13.1810    0.0000 C   0  0
   20.6520  -12.7680    0.0000 C   0  0
   21.3670  -13.1810    0.0000 C   0  0
   22.0810  -12.7680    0.0000 C   0  0
   22.7960  -13.1810    0.0000 C   0  0
   23.5100  -12.7680    0.0000 C   0  0
   24.2240  -13.1810    0.0000 C   0  0
   24.2240  -14.0060    0.0000 O   0  0
   30.6550  -11.9430    0.0000 C   0  0
   31.3690  -11.5310    0.0000 C   0  0
   31.3690  -10.7060    0.0000 C   0  0
   32.0840  -10.2930    0.0000 C   0  0
   32.0840   -9.4680    0.0000 C   0  0
   32.7980   -9.0560    0.0000 C   0  0
   33.5130   -9.4680    0.0000 C   0  0
   33.5130  -10.2930    0.0000 C   0  0
   34.2270  -10.7060    0.0000 C   0  0
   34.2270  -11.5310    0.0000 C   0  0
   33.5130  -11.9430    0.0000 C   0  0
   33.5130  -12.7680    0.0000 C   0  0
   32.7980  -13.1810    0.0000 C   0  0
   32.0840  -12.7680    0.0000 C   0  0
   31.3690  -13.1810    0.0000 C   0  0
   30.6550  -12.7680    0.0000 C   0  0
   29.9400  -13.1810    0.0000 C   0  0
   29.2260  -12.7680    0.0000 C   0  0
   28.5110  -13.1810    0.0000 C   0  0
   27.7970  -12.7680    0.0000 C   0  0
   27.7970  -11.9430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07546

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14231

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.7100   -8.0370    0.0000 C   0  0
   26.7100   -7.2120    0.0000 C   0  0  1  0  0  0
   25.9960   -6.8000    0.0000 C   0  0
   27.4250   -8.4500    0.0000 O   0  0
   25.2820   -7.2120    0.0000 O   0  0
   27.4250   -6.8000    0.0000 O   0  0
   23.8530   -9.6870    0.0000 C   0  0
   24.5670   -9.2750    0.0000 C   0  0
   24.5670   -8.4500    0.0000 C   0  0
   23.8530   -8.0370    0.0000 C   0  0
   23.1380   -8.4500    0.0000 C   0  0
   23.1380   -9.2750    0.0000 C   0  0
   22.4240   -9.6870    0.0000 C   0  0
   21.7090   -9.2750    0.0000 C   0  0
   20.9950   -9.6870    0.0000 C   0  0
   20.2800   -9.2750    0.0000 C   0  0
   20.2800   -8.4500    0.0000 C   0  0
   19.5660   -8.0370    0.0000 C   0  0
   19.5660   -7.2120    0.0000 C   0  0
   20.2800   -6.8000    0.0000 C   0  0
   20.9950   -7.2120    0.0000 C   0  0
   21.7090   -6.8000    0.0000 C   0  0
   22.4240   -7.2120    0.0000 C   0  0
   23.1380   -6.8000    0.0000 C   0  0
   23.8530   -7.2120    0.0000 C   0  0
   24.5670   -6.8000    0.0000 C   0  0
   24.5670   -5.9750    0.0000 O   0  0
   30.9970   -5.5620    0.0000 C   0  0
   30.2830   -5.9750    0.0000 C   0  0
   29.5680   -5.5620    0.0000 C   0  0
   29.5680   -4.7370    0.0000 C   0  0
   28.8540   -4.3250    0.0000 C   0  0
   28.8540   -3.5000    0.0000 C   0  0
   29.5680   -3.0870    0.0000 C   0  0
   30.2830   -3.5000    0.0000 C   0  0
   30.9970   -3.0870    0.0000 C   0  0
   31.7120   -3.5000    0.0000 C   0  0
   31.7120   -4.3250    0.0000 C   0  0
   32.4260   -4.7370    0.0000 C   0  0
   32.4260   -5.5620    0.0000 C   0  0
   31.7120   -5.9750    0.0000 C   0  0
   31.7120   -6.8000    0.0000 C   0  0
   30.9970   -7.2120    0.0000 C   0  0
   30.2830   -6.8000    0.0000 C   0  0
   29.5680   -7.2120    0.0000 C   0  0
   28.8540   -6.8000    0.0000 C   0  0
   28.1390   -7.2120    0.0000 C   0  0
   28.1390   -8.0370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07547

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14232

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.8410  -14.2740    0.0000 C   0  0
   27.8410  -15.0990    0.0000 C   0  0  1  0  0  0
   27.1270  -15.5110    0.0000 C   0  0
   28.5560  -13.8610    0.0000 O   0  0
   26.4120  -15.0990    0.0000 O   0  0
   28.5560  -15.5110    0.0000 O   0  0
   23.5540  -17.5740    0.0000 C   0  0
   22.8400  -17.9860    0.0000 C   0  0
   22.8400  -18.8110    0.0000 C   0  0
   22.1250  -19.2240    0.0000 C   0  0
   21.4110  -18.8110    0.0000 C   0  0
   20.6960  -19.2240    0.0000 C   0  0
   19.9820  -18.8110    0.0000 C   0  0
   19.9820  -17.9860    0.0000 C   0  0
   19.2670  -17.5740    0.0000 C   0  0
   19.2670  -16.7490    0.0000 C   0  0
   19.9820  -16.3360    0.0000 C   0  0
   19.9820  -15.5110    0.0000 C   0  0
   20.6960  -15.0990    0.0000 C   0  0
   21.4110  -15.5110    0.0000 C   0  0
   22.1250  -15.0990    0.0000 C   0  0
   22.8400  -15.5110    0.0000 C   0  0
   23.5540  -15.0990    0.0000 C   0  0
   24.2690  -15.5110    0.0000 C   0  0
   24.9830  -15.0990    0.0000 C   0  0
   25.6980  -15.5110    0.0000 C   0  0
   25.6980  -16.3360    0.0000 O   0  0
   31.4130  -13.0360    0.0000 C   0  0
   32.1280  -12.6240    0.0000 C   0  0
   32.1280  -11.7990    0.0000 C   0  0
   32.8420  -11.3860    0.0000 C   0  0
   33.5570  -11.7990    0.0000 C   0  0
   34.2710  -11.3860    0.0000 C   0  0
   34.9860  -11.7990    0.0000 C   0  0
   34.9860  -12.6240    0.0000 C   0  0
   35.7000  -13.0360    0.0000 C   0  0
   35.7000  -13.8610    0.0000 C   0  0
   34.9860  -14.2740    0.0000 C   0  0
   34.9860  -15.0990    0.0000 C   0  0
   34.2710  -15.5110    0.0000 C   0  0
   33.5570  -15.0990    0.0000 C   0  0
   32.8420  -15.5110    0.0000 C   0  0
   32.1280  -15.0990    0.0000 C   0  0
   31.4130  -15.5110    0.0000 C   0  0
   30.6990  -15.0990    0.0000 C   0  0
   29.9840  -15.5110    0.0000 C   0  0
   29.2700  -15.0990    0.0000 C   0  0
   29.2700  -14.2740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07548

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14233

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.2360   -7.9870    0.0000 C   0  0
   26.2360   -7.1620    0.0000 C   0  0  1  0  0  0
   25.5220   -6.7500    0.0000 C   0  0
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   24.8070   -7.1620    0.0000 O   0  0
   26.9510   -6.7500    0.0000 O   0  0
   23.3780   -9.6370    0.0000 C   0  0
   24.0930   -9.2250    0.0000 C   0  0
   24.0930   -8.4000    0.0000 C   0  0
   23.3780   -7.9870    0.0000 C   0  0
   22.6640   -8.4000    0.0000 C   0  0
   22.6640   -9.2250    0.0000 C   0  0
   21.9490   -9.6370    0.0000 C   0  0
   21.2350   -9.2250    0.0000 C   0  0
   20.5200   -9.6370    0.0000 C   0  0
   19.8060   -9.2250    0.0000 C   0  0
   19.8060   -8.4000    0.0000 C   0  0
   19.0920   -7.9870    0.0000 C   0  0
   19.0920   -7.1620    0.0000 C   0  0
   19.8060   -6.7500    0.0000 C   0  0
   20.5200   -7.1620    0.0000 C   0  0
   21.2350   -6.7500    0.0000 C   0  0
   21.9490   -7.1620    0.0000 C   0  0
   22.6640   -6.7500    0.0000 C   0  0
   23.3780   -7.1620    0.0000 C   0  0
   24.0930   -6.7500    0.0000 C   0  0
   24.0930   -5.9250    0.0000 O   0  0
   29.0940   -5.5120    0.0000 C   0  0
   28.3800   -5.9250    0.0000 C   0  0
   27.6650   -5.5120    0.0000 C   0  0
   27.6650   -4.6870    0.0000 C   0  0
   28.3800   -4.2750    0.0000 C   0  0
   28.3800   -3.4500    0.0000 C   0  0
   29.0940   -3.0370    0.0000 C   0  0
   29.8090   -3.4500    0.0000 C   0  0
   30.5230   -3.0370    0.0000 C   0  0
   31.2380   -3.4500    0.0000 C   0  0
   31.2380   -4.2750    0.0000 C   0  0
   31.9520   -4.6870    0.0000 C   0  0
   31.9520   -5.5120    0.0000 C   0  0
   31.2380   -5.9250    0.0000 C   0  0
   31.2380   -6.7500    0.0000 C   0  0
   30.5230   -7.1620    0.0000 C   0  0
   29.8090   -6.7500    0.0000 C   0  0
   29.0940   -7.1620    0.0000 C   0  0
   28.3800   -6.7500    0.0000 C   0  0
   27.6650   -7.1620    0.0000 C   0  0
   27.6650   -7.9870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07549

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14234

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.4010  -12.9840    0.0000 C   0  0
   25.4010  -13.8090    0.0000 C   0  0  1  0  0  0
   24.6870  -14.2220    0.0000 C   0  0
   26.1160  -12.5720    0.0000 O   0  0
   23.9720  -13.8090    0.0000 O   0  0
   26.1160  -14.2220    0.0000 O   0  0
   21.1150  -16.2840    0.0000 C   0  0
   20.4000  -16.6970    0.0000 C   0  0
   20.4000  -17.5220    0.0000 C   0  0
   19.6860  -17.9340    0.0000 C   0  0
   18.9710  -17.5220    0.0000 C   0  0
   18.2570  -17.9340    0.0000 C   0  0
   17.5420  -17.5220    0.0000 C   0  0
   17.5420  -16.6970    0.0000 C   0  0
   16.8280  -16.2840    0.0000 C   0  0
   16.8280  -15.4590    0.0000 C   0  0
   17.5420  -15.0470    0.0000 C   0  0
   17.5420  -14.2220    0.0000 C   0  0
   18.2570  -13.8090    0.0000 C   0  0
   18.9710  -14.2220    0.0000 C   0  0
   19.6860  -13.8090    0.0000 C   0  0
   20.4000  -14.2220    0.0000 C   0  0
   21.1150  -13.8090    0.0000 C   0  0
   21.8290  -14.2220    0.0000 C   0  0
   22.5440  -13.8090    0.0000 C   0  0
   23.2580  -14.2220    0.0000 C   0  0
   23.2580  -15.0470    0.0000 O   0  0
   41.8340  -14.2220    0.0000 C   0  0
   41.1200  -13.8090    0.0000 C   0  0
   40.4050  -14.2220    0.0000 C   0  0
   39.6910  -13.8090    0.0000 C   0  0
   38.9760  -14.2220    0.0000 C   0  0
   38.2620  -13.8090    0.0000 C   0  0
   37.5470  -14.2220    0.0000 C   0  0
   36.8330  -13.8090    0.0000 C   0  0
   36.1180  -14.2220    0.0000 C   0  0
   35.4040  -13.8090    0.0000 C   0  0
   34.6900  -14.2220    0.0000 C   0  0
   33.9750  -13.8090    0.0000 C   0  0
   33.2610  -14.2220    0.0000 C   0  0
   32.5460  -13.8090    0.0000 C   0  0
   31.8320  -14.2220    0.0000 C   0  0
   31.1170  -13.8090    0.0000 C   0  0
   30.4030  -14.2220    0.0000 C   0  0
   29.6880  -13.8090    0.0000 C   0  0
   28.9740  -14.2220    0.0000 C   0  0
   28.2590  -13.8090    0.0000 C   0  0
   27.5450  -14.2220    0.0000 C   0  0
   26.8300  -13.8090    0.0000 C   0  0
   26.8300  -12.9840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:0/0:0)

> <Source_Id>
HMDB07550

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14235

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.8830   -7.2700    0.0000 C   0  0
   25.8830   -6.4450    0.0000 C   0  0  1  0  0  0
   25.1690   -6.0330    0.0000 C   0  0
   26.5980   -7.6830    0.0000 O   0  0
   24.4540   -6.4450    0.0000 O   0  0
   26.5980   -6.0330    0.0000 O   0  0
   23.0250   -8.9200    0.0000 C   0  0
   23.7400   -8.5080    0.0000 C   0  0
   23.7400   -7.6830    0.0000 C   0  0
   23.0250   -7.2700    0.0000 C   0  0
   22.3110   -7.6830    0.0000 C   0  0
   22.3110   -8.5080    0.0000 C   0  0
   21.5960   -8.9200    0.0000 C   0  0
   20.8820   -8.5080    0.0000 C   0  0
   20.1670   -8.9200    0.0000 C   0  0
   19.4530   -8.5080    0.0000 C   0  0
   19.4530   -7.6830    0.0000 C   0  0
   18.7380   -7.2700    0.0000 C   0  0
   18.7380   -6.4450    0.0000 C   0  0
   19.4530   -6.0330    0.0000 C   0  0
   20.1670   -6.4450    0.0000 C   0  0
   20.8820   -6.0330    0.0000 C   0  0
   21.5960   -6.4450    0.0000 C   0  0
   22.3110   -6.0330    0.0000 C   0  0
   23.0250   -6.4450    0.0000 C   0  0
   23.7400   -6.0330    0.0000 C   0  0
   23.7400   -5.2080    0.0000 O   0  0
   33.7420   -1.0830    0.0000 C   0  0
   34.4570   -1.4950    0.0000 C   0  0
   34.4570   -2.3200    0.0000 C   0  0
   35.1710   -2.7330    0.0000 C   0  0
   35.1710   -3.5580    0.0000 C   0  0
   35.8860   -3.9700    0.0000 C   0  0
   35.8860   -4.7950    0.0000 C   0  0
   36.6000   -5.2080    0.0000 C   0  0
   36.6000   -6.0330    0.0000 C   0  0
   35.8860   -6.4450    0.0000 C   0  0
   35.1710   -6.0330    0.0000 C   0  0
   34.4570   -6.4450    0.0000 C   0  0
   33.7420   -6.0330    0.0000 C   0  0
   33.0280   -6.4450    0.0000 C   0  0
   32.3130   -6.0330    0.0000 C   0  0
   31.5990   -6.4450    0.0000 C   0  0
   30.8840   -6.0330    0.0000 C   0  0
   30.1700   -6.4450    0.0000 C   0  0
   29.4560   -6.0330    0.0000 C   0  0
   28.7410   -6.4450    0.0000 C   0  0
   28.0260   -6.0330    0.0000 C   0  0
   27.3120   -6.4450    0.0000 C   0  0
   27.3120   -7.2700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07551

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14236

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.4020   -6.9080    0.0000 C   0  0
   29.4020   -6.0830    0.0000 C   0  0  1  0  0  0
   28.6880   -5.6710    0.0000 C   0  0
   30.1160   -7.3210    0.0000 O   0  0
   27.9730   -6.0830    0.0000 O   0  0
   30.1160   -5.6710    0.0000 O   0  0
   26.5440   -8.5580    0.0000 C   0  0
   27.2590   -8.1460    0.0000 C   0  0
   27.2590   -7.3210    0.0000 C   0  0
   26.5440   -6.9080    0.0000 C   0  0
   25.8300   -7.3210    0.0000 C   0  0
   25.8300   -8.1460    0.0000 C   0  0
   25.1150   -8.5580    0.0000 C   0  0
   24.4010   -8.1460    0.0000 C   0  0
   23.6860   -8.5580    0.0000 C   0  0
   22.9720   -8.1460    0.0000 C   0  0
   22.9720   -7.3210    0.0000 C   0  0
   22.2570   -6.9080    0.0000 C   0  0
   22.2570   -6.0830    0.0000 C   0  0
   22.9720   -5.6710    0.0000 C   0  0
   23.6860   -6.0830    0.0000 C   0  0
   24.4010   -5.6710    0.0000 C   0  0
   25.1150   -6.0830    0.0000 C   0  0
   25.8300   -5.6710    0.0000 C   0  0
   26.5440   -6.0830    0.0000 C   0  0
   27.2590   -5.6710    0.0000 C   0  0
   27.2590   -4.8460    0.0000 O   0  0
   37.2610   -3.1960    0.0000 C   0  0
   37.9760   -3.6080    0.0000 C   0  0
   38.6900   -3.1960    0.0000 C   0  0
   39.4050   -3.6080    0.0000 C   0  0
   40.1190   -3.1960    0.0000 C   0  0
   40.8340   -3.6080    0.0000 C   0  0
   40.8340   -4.4330    0.0000 C   0  0
   40.1190   -4.8460    0.0000 C   0  0
   40.1190   -5.6710    0.0000 C   0  0
   39.4050   -6.0830    0.0000 C   0  0
   38.6900   -5.6710    0.0000 C   0  0
   37.9760   -6.0830    0.0000 C   0  0
   37.2610   -5.6710    0.0000 C   0  0
   36.5470   -6.0830    0.0000 C   0  0
   35.8320   -5.6710    0.0000 C   0  0
   35.1180   -6.0830    0.0000 C   0  0
   34.4030   -5.6710    0.0000 C   0  0
   33.6890   -6.0830    0.0000 C   0  0
   32.9740   -5.6710    0.0000 C   0  0
   32.2600   -6.0830    0.0000 C   0  0
   31.5460   -5.6710    0.0000 C   0  0
   30.8310   -6.0830    0.0000 C   0  0
   30.8310   -6.9080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07552

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14237

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.1450   -6.7940    0.0000 C   0  0
   26.1450   -5.9690    0.0000 C   0  0  1  0  0  0
   25.4310   -5.5560    0.0000 C   0  0
   26.8600   -7.2060    0.0000 O   0  0
   24.7160   -5.9690    0.0000 O   0  0
   26.8600   -5.5560    0.0000 O   0  0
   23.2880   -8.4440    0.0000 C   0  0
   24.0020   -8.0310    0.0000 C   0  0
   24.0020   -7.2060    0.0000 C   0  0
   23.2880   -6.7940    0.0000 C   0  0
   22.5730   -7.2060    0.0000 C   0  0
   22.5730   -8.0310    0.0000 C   0  0
   21.8590   -8.4440    0.0000 C   0  0
   21.1440   -8.0310    0.0000 C   0  0
   20.4300   -8.4440    0.0000 C   0  0
   19.7150   -8.0310    0.0000 C   0  0
   19.7150   -7.2060    0.0000 C   0  0
   19.0010   -6.7940    0.0000 C   0  0
   19.0010   -5.9690    0.0000 C   0  0
   19.7150   -5.5560    0.0000 C   0  0
   20.4300   -5.9690    0.0000 C   0  0
   21.1440   -5.5560    0.0000 C   0  0
   21.8590   -5.9690    0.0000 C   0  0
   22.5730   -5.5560    0.0000 C   0  0
   23.2880   -5.9690    0.0000 C   0  0
   24.0020   -5.5560    0.0000 C   0  0
   24.0020   -4.7310    0.0000 O   0  0
   31.8610   -4.3190    0.0000 C   0  0
   31.1470   -4.7310    0.0000 C   0  0
   30.4320   -4.3190    0.0000 C   0  0
   30.4320   -3.4940    0.0000 C   0  0
   29.7180   -3.0810    0.0000 C   0  0
   29.7180   -2.2560    0.0000 C   0  0
   30.4320   -1.8440    0.0000 C   0  0
   31.1470   -2.2560    0.0000 C   0  0
   31.8610   -1.8440    0.0000 C   0  0
   32.5760   -2.2560    0.0000 C   0  0
   32.5760   -3.0810    0.0000 C   0  0
   33.2900   -3.4940    0.0000 C   0  0
   33.2900   -4.3190    0.0000 C   0  0
   32.5760   -4.7310    0.0000 C   0  0
   32.5760   -5.5560    0.0000 C   0  0
   31.8610   -5.9690    0.0000 C   0  0
   31.1470   -5.5560    0.0000 C   0  0
   30.4320   -5.9690    0.0000 C   0  0
   29.7180   -5.5560    0.0000 C   0  0
   29.0030   -5.9690    0.0000 C   0  0
   28.2890   -5.5560    0.0000 C   0  0
   27.5740   -5.9690    0.0000 C   0  0
   27.5740   -6.7940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07553

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14238

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.0770   -8.0320    0.0000 C   0  0
   25.0770   -8.8570    0.0000 C   0  0  1  0  0  0
   24.3620   -9.2690    0.0000 C   0  0
   25.7910   -7.6190    0.0000 O   0  0
   23.6480   -8.8570    0.0000 O   0  0
   25.7910   -9.2690    0.0000 O   0  0
   20.7900  -11.3320    0.0000 C   0  0
   20.0760  -11.7440    0.0000 C   0  0
   20.0760  -12.5690    0.0000 C   0  0
   19.3610  -12.9820    0.0000 C   0  0
   18.6470  -12.5690    0.0000 C   0  0
   17.9320  -12.9820    0.0000 C   0  0
   17.2180  -12.5690    0.0000 C   0  0
   17.2180  -11.7440    0.0000 C   0  0
   16.5030  -11.3320    0.0000 C   0  0
   16.5030  -10.5070    0.0000 C   0  0
   17.2180  -10.0940    0.0000 C   0  0
   17.2180   -9.2690    0.0000 C   0  0
   17.9320   -8.8570    0.0000 C   0  0
   18.6470   -9.2690    0.0000 C   0  0
   19.3610   -8.8570    0.0000 C   0  0
   20.0760   -9.2690    0.0000 C   0  0
   20.7900   -8.8570    0.0000 C   0  0
   21.5040   -9.2690    0.0000 C   0  0
   22.2190   -8.8570    0.0000 C   0  0
   22.9330   -9.2690    0.0000 C   0  0
   22.9330  -10.0940    0.0000 O   0  0
   23.6480   -3.0820    0.0000 C   0  0
   23.6480   -3.9070    0.0000 C   0  0
   24.3620   -4.3190    0.0000 C   0  0
   24.3620   -5.1440    0.0000 C   0  0
   25.0770   -5.5570    0.0000 C   0  0
   25.0770   -6.3820    0.0000 C   0  0
   25.7910   -6.7940    0.0000 C   0  0
   26.5060   -6.3820    0.0000 C   0  0
   26.5060   -5.5570    0.0000 C   0  0
   27.2200   -5.1440    0.0000 C   0  0
   27.9350   -5.5570    0.0000 C   0  0
   28.6490   -5.1440    0.0000 C   0  0
   29.3640   -5.5570    0.0000 C   0  0
   29.3640   -6.3820    0.0000 C   0  0
   30.0780   -6.7940    0.0000 C   0  0
   30.0780   -7.6190    0.0000 C   0  0
   29.3640   -8.0320    0.0000 C   0  0
   29.3640   -8.8570    0.0000 C   0  0
   28.6490   -9.2690    0.0000 C   0  0
   27.9350   -8.8570    0.0000 C   0  0
   27.2200   -9.2690    0.0000 C   0  0
   26.5060   -8.8570    0.0000 C   0  0
   26.5060   -8.0320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07554

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14239

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.0190   -8.5770    0.0000 C   0  0
   26.0190   -7.7520    0.0000 C   0  0  1  0  0  0
   25.3040   -7.3390    0.0000 C   0  0
   26.7330   -8.9890    0.0000 O   0  0
   24.5900   -7.7520    0.0000 O   0  0
   26.7330   -7.3390    0.0000 O   0  0
   23.1610  -10.2270    0.0000 C   0  0
   23.8750   -9.8140    0.0000 C   0  0
   23.8750   -8.9890    0.0000 C   0  0
   23.1610   -8.5770    0.0000 C   0  0
   22.4460   -8.9890    0.0000 C   0  0
   22.4460   -9.8140    0.0000 C   0  0
   21.7320  -10.2270    0.0000 C   0  0
   21.0180   -9.8140    0.0000 C   0  0
   20.3030  -10.2270    0.0000 C   0  0
   19.5890   -9.8140    0.0000 C   0  0
   19.5890   -8.9890    0.0000 C   0  0
   18.8740   -8.5770    0.0000 C   0  0
   18.8740   -7.7520    0.0000 C   0  0
   19.5890   -7.3390    0.0000 C   0  0
   20.3030   -7.7520    0.0000 C   0  0
   21.0180   -7.3390    0.0000 C   0  0
   21.7320   -7.7520    0.0000 C   0  0
   22.4460   -7.3390    0.0000 C   0  0
   23.1610   -7.7520    0.0000 C   0  0
   23.8750   -7.3390    0.0000 C   0  0
   23.8750   -6.5140    0.0000 O   0  0
   30.3060   -6.1020    0.0000 C   0  0
   29.5910   -6.5140    0.0000 C   0  0
   28.8770   -6.1020    0.0000 C   0  0
   28.8770   -5.2770    0.0000 C   0  0
   29.5910   -4.8640    0.0000 C   0  0
   29.5910   -4.0390    0.0000 C   0  0
   30.3060   -3.6270    0.0000 C   0  0
   31.0200   -4.0390    0.0000 C   0  0
   31.7350   -3.6270    0.0000 C   0  0
   32.4490   -4.0390    0.0000 C   0  0
   32.4490   -4.8640    0.0000 C   0  0
   33.1640   -5.2770    0.0000 C   0  0
   33.1640   -6.1020    0.0000 C   0  0
   32.4490   -6.5140    0.0000 C   0  0
   32.4490   -7.3390    0.0000 C   0  0
   31.7350   -7.7520    0.0000 C   0  0
   31.0200   -7.3390    0.0000 C   0  0
   30.3060   -7.7520    0.0000 C   0  0
   29.5910   -7.3390    0.0000 C   0  0
   28.8770   -7.7520    0.0000 C   0  0
   28.1620   -7.3390    0.0000 C   0  0
   27.4480   -7.7520    0.0000 C   0  0
   27.4480   -8.5770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07555

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14240

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.7010  -11.1740    0.0000 C   0  0
   23.7010  -11.9980    0.0000 C   0  0  1  0  0  0
   22.9860  -12.4110    0.0000 C   0  0
   24.4150  -10.7610    0.0000 O   0  0
   22.2720  -11.9980    0.0000 O   0  0
   24.4150  -12.4110    0.0000 O   0  0
   19.4140  -14.4740    0.0000 C   0  0
   18.6990  -14.8860    0.0000 C   0  0
   18.6990  -15.7110    0.0000 C   0  0
   17.9850  -16.1240    0.0000 C   0  0
   17.2700  -15.7110    0.0000 C   0  0
   16.5560  -16.1240    0.0000 C   0  0
   15.8420  -15.7110    0.0000 C   0  0
   15.8420  -14.8860    0.0000 C   0  0
   15.1270  -14.4740    0.0000 C   0  0
   15.1270  -13.6480    0.0000 C   0  0
   15.8420  -13.2360    0.0000 C   0  0
   15.8420  -12.4110    0.0000 C   0  0
   16.5560  -11.9980    0.0000 C   0  0
   17.2700  -12.4110    0.0000 C   0  0
   17.9850  -11.9980    0.0000 C   0  0
   18.6990  -12.4110    0.0000 C   0  0
   19.4140  -11.9980    0.0000 C   0  0
   20.1280  -12.4110    0.0000 C   0  0
   20.8430  -11.9980    0.0000 C   0  0
   21.5570  -12.4110    0.0000 C   0  0
   21.5570  -13.2360    0.0000 O   0  0
   23.7010   -6.2240    0.0000 C   0  0
   23.7010   -7.0480    0.0000 C   0  0
   24.4150   -7.4610    0.0000 C   0  0
   24.4150   -8.2860    0.0000 C   0  0
   23.7010   -8.6980    0.0000 C   0  0
   23.7010   -9.5240    0.0000 C   0  0
   24.4150   -9.9360    0.0000 C   0  0
   25.1300   -9.5240    0.0000 C   0  0
   25.1300   -8.6980    0.0000 C   0  0
   25.8440   -8.2860    0.0000 C   0  0
   26.5580   -8.6980    0.0000 C   0  0
   27.2730   -8.2860    0.0000 C   0  0
   27.9880   -8.6980    0.0000 C   0  0
   27.9880   -9.5240    0.0000 C   0  0
   28.7020   -9.9360    0.0000 C   0  0
   28.7020  -10.7610    0.0000 C   0  0
   27.9880  -11.1740    0.0000 C   0  0
   27.9880  -11.9980    0.0000 C   0  0
   27.2730  -12.4110    0.0000 C   0  0
   26.5580  -11.9980    0.0000 C   0  0
   25.8440  -12.4110    0.0000 C   0  0
   25.1300  -11.9980    0.0000 C   0  0
   25.1300  -11.1740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 26  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07556

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14241

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.7330  -12.2400    0.0000 C   0  0
   24.7330  -13.0650    0.0000 C   0  0  1  0  0  0
   24.0180  -13.4770    0.0000 C   0  0
   25.4470  -11.8270    0.0000 O   0  0
   23.3040  -13.0650    0.0000 O   0  0
   25.4470  -13.4770    0.0000 O   0  0
   20.4460  -15.5400    0.0000 C   0  0
   19.7320  -15.9520    0.0000 C   0  0
   19.7320  -16.7770    0.0000 C   0  0
   19.0170  -17.1900    0.0000 C   0  0
   18.3030  -16.7770    0.0000 C   0  0
   17.5880  -17.1900    0.0000 C   0  0
   16.8740  -16.7770    0.0000 C   0  0
   16.8740  -15.9520    0.0000 C   0  0
   16.1590  -15.5400    0.0000 C   0  0
   16.1590  -14.7150    0.0000 C   0  0
   16.8740  -14.3020    0.0000 C   0  0
   16.8740  -13.4770    0.0000 C   0  0
   17.5880  -13.0650    0.0000 C   0  0
   18.3030  -13.4770    0.0000 C   0  0
   19.0170  -13.0650    0.0000 C   0  0
   19.7320  -13.4770    0.0000 C   0  0
   20.4460  -13.0650    0.0000 C   0  0
   21.1610  -13.4770    0.0000 C   0  0
   21.8750  -13.0650    0.0000 C   0  0
   22.5900  -13.4770    0.0000 C   0  0
   22.5900  -14.3020    0.0000 O   0  0
   42.5950  -13.4770    0.0000 C   0  0
   41.8800  -13.0650    0.0000 C   0  0
   41.1660  -13.4770    0.0000 C   0  0
   40.4510  -13.0650    0.0000 C   0  0
   39.7370  -13.4770    0.0000 C   0  0
   39.0220  -13.0650    0.0000 C   0  0
   38.3080  -13.4770    0.0000 C   0  0
   37.5940  -13.0650    0.0000 C   0  0
   36.8790  -13.4770    0.0000 C   0  0
   36.1640  -13.0650    0.0000 C   0  0
   35.4500  -13.4770    0.0000 C   0  0
   34.7360  -13.0650    0.0000 C   0  0
   34.0210  -13.4770    0.0000 C   0  0
   33.3070  -13.0650    0.0000 C   0  0
   32.5920  -13.4770    0.0000 C   0  0
   31.8780  -13.0650    0.0000 C   0  0
   31.1630  -13.4770    0.0000 C   0  0
   30.4490  -13.0650    0.0000 C   0  0
   29.7340  -13.4770    0.0000 C   0  0
   29.0200  -13.0650    0.0000 C   0  0
   28.3050  -13.4770    0.0000 C   0  0
   27.5910  -13.0650    0.0000 C   0  0
   26.8760  -13.4770    0.0000 C   0  0
   26.1620  -13.0650    0.0000 C   0  0
   26.1620  -12.2400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/24:0/0:0)

> <Source_Id>
HMDB07557

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14242

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.6930   -8.0870    0.0000 C   0  0
   27.6930   -7.2620    0.0000 C   0  0  1  0  0  0
   26.9790   -6.8500    0.0000 C   0  0
   28.4080   -8.5000    0.0000 O   0  0
   26.2640   -7.2620    0.0000 O   0  0
   28.4080   -6.8500    0.0000 O   0  0
   24.8350   -9.7370    0.0000 C   0  0
   25.5500   -9.3250    0.0000 C   0  0
   25.5500   -8.5000    0.0000 C   0  0
   24.8350   -8.0870    0.0000 C   0  0
   24.1210   -8.5000    0.0000 C   0  0
   24.1210   -9.3250    0.0000 C   0  0
   23.4060   -9.7370    0.0000 C   0  0
   22.6920   -9.3250    0.0000 C   0  0
   21.9770   -9.7370    0.0000 C   0  0
   21.2630   -9.3250    0.0000 C   0  0
   21.2630   -8.5000    0.0000 C   0  0
   20.5480   -8.0870    0.0000 C   0  0
   20.5480   -7.2620    0.0000 C   0  0
   21.2630   -6.8500    0.0000 C   0  0
   21.9770   -7.2620    0.0000 C   0  0
   22.6920   -6.8500    0.0000 C   0  0
   23.4060   -7.2620    0.0000 C   0  0
   24.1210   -6.8500    0.0000 C   0  0
   24.8350   -7.2620    0.0000 C   0  0
   25.5500   -6.8500    0.0000 C   0  0
   25.5500   -6.0250    0.0000 O   0  0
   36.9810   -1.9000    0.0000 C   0  0
   37.6960   -2.3120    0.0000 C   0  0
   37.6960   -3.1370    0.0000 C   0  0
   38.4100   -3.5500    0.0000 C   0  0
   38.4100   -4.3750    0.0000 C   0  0
   39.1250   -4.7870    0.0000 C   0  0
   39.1250   -5.6120    0.0000 C   0  0
   39.8390   -6.0250    0.0000 C   0  0
   39.8390   -6.8500    0.0000 C   0  0
   39.1250   -7.2620    0.0000 C   0  0
   38.4100   -6.8500    0.0000 C   0  0
   37.6960   -7.2620    0.0000 C   0  0
   36.9810   -6.8500    0.0000 C   0  0
   36.2670   -7.2620    0.0000 C   0  0
   35.5520   -6.8500    0.0000 C   0  0
   34.8380   -7.2620    0.0000 C   0  0
   34.1230   -6.8500    0.0000 C   0  0
   33.4090   -7.2620    0.0000 C   0  0
   32.6940   -6.8500    0.0000 C   0  0
   31.9800   -7.2620    0.0000 C   0  0
   31.2650   -6.8500    0.0000 C   0  0
   30.5510   -7.2620    0.0000 C   0  0
   29.8360   -6.8500    0.0000 C   0  0
   29.1220   -7.2620    0.0000 C   0  0
   29.1220   -8.0870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 26  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:4(8Z,11Z,14Z,17Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07558

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:4(8Z,11Z,14Z,17Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14243

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   17.7980    0.1240    0.0000 O   0  0
   17.0840    0.5370    0.0000 C   0  0
   16.3690    0.1240    0.0000 C   0  0  2  0  0  0
   16.3690   -0.7010    0.0000 C   0  0
   15.6550   -1.1130    0.0000 O   0  0
   15.6550    0.5370    0.0000 O   0  0
   16.3690    5.0740    0.0000 C   0  0
   16.3690    4.2490    0.0000 C   0  0
   17.0840    3.8370    0.0000 C   0  0
   17.0840    3.0120    0.0000 C   0  0
   16.3690    2.5990    0.0000 C   0  0
   16.3690    1.7740    0.0000 C   0  0
   17.0840    1.3620    0.0000 C   0  0
   17.7980    1.7740    0.0000 C   0  0
   17.7980    2.5990    0.0000 C   0  0
   18.5130    3.0120    0.0000 C   0  0
   19.2270    2.5990    0.0000 C   0  0
   19.9420    3.0120    0.0000 C   0  0
   20.6560    2.5990    0.0000 C   0  0
   20.6560    1.7740    0.0000 C   0  0
   21.3710    1.3620    0.0000 C   0  0
   21.3710    0.5370    0.0000 C   0  0
   20.6560    0.1240    0.0000 C   0  0
   19.9420    0.5370    0.0000 C   0  0
   19.2270    0.1240    0.0000 C   0  0
   18.5130    0.5370    0.0000 C   0  0
   18.5130    1.3620    0.0000 O   0  0
    5.6520    0.5370    0.0000 C   0  0
    6.3670    0.1240    0.0000 C   0  0
    7.0810    0.5370    0.0000 C   0  0
    7.7960    0.1240    0.0000 C   0  0
    8.5100    0.5370    0.0000 C   0  0
    9.2250    0.1240    0.0000 C   0  0
    9.9390    0.5370    0.0000 C   0  0
   10.6540    0.1240    0.0000 C   0  0
   11.3680    0.5370    0.0000 C   0  0
   12.0830    0.1240    0.0000 C   0  0
   12.7970    0.5370    0.0000 C   0  0
   13.5120    0.1240    0.0000 C   0  0
   14.2260    0.5370    0.0000 C   0  0
   14.9400    0.1240    0.0000 C   0  0
   14.9400   -0.7010    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/14:0/0:0)

> <Source_Id>
HMDB07559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14244

> <Molecular_Formula>
C37H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.459725

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   16.9940   -6.9800    0.0000 O   0  0
   16.2790   -7.3930    0.0000 C   0  0
   15.5650   -6.9800    0.0000 C   0  0  2  0  0  0
   15.5650   -6.1550    0.0000 C   0  0
   14.8500   -5.7430    0.0000 O   0  0
   14.8500   -7.3930    0.0000 O   0  0
   19.1370   -5.7430    0.0000 C   0  0
   18.4230   -6.1550    0.0000 C   0  0
   17.7080   -5.7430    0.0000 C   0  0
   17.7080   -4.9180    0.0000 C   0  0
   18.4230   -4.5050    0.0000 C   0  0
   18.4230   -3.6800    0.0000 C   0  0
   19.1370   -3.2680    0.0000 C   0  0
   19.8520   -3.6800    0.0000 C   0  0
   20.5660   -3.2680    0.0000 C   0  0
   21.2810   -3.6800    0.0000 C   0  0
   21.2810   -4.5050    0.0000 C   0  0
   21.9950   -4.9180    0.0000 C   0  0
   21.9950   -5.7430    0.0000 C   0  0
   21.2810   -6.1550    0.0000 C   0  0
   21.2810   -6.9800    0.0000 C   0  0
   20.5660   -7.3930    0.0000 C   0  0
   19.8520   -6.9800    0.0000 C   0  0
   19.1370   -7.3930    0.0000 C   0  0
   18.4230   -6.9800    0.0000 C   0  0
   17.7080   -7.3930    0.0000 C   0  0
   17.7080   -8.2180    0.0000 O   0  0
    9.1350   -9.8680    0.0000 C   0  0
    8.4200   -9.4550    0.0000 C   0  0
    8.4200   -8.6300    0.0000 C   0  0
    7.7060   -8.2180    0.0000 C   0  0
    7.7060   -7.3930    0.0000 C   0  0
    8.4200   -6.9800    0.0000 C   0  0
    9.1350   -7.3930    0.0000 C   0  0
    9.8490   -6.9800    0.0000 C   0  0
   10.5640   -7.3930    0.0000 C   0  0
   11.2780   -6.9800    0.0000 C   0  0
   11.9920   -7.3930    0.0000 C   0  0
   12.7070   -6.9800    0.0000 C   0  0
   13.4210   -7.3930    0.0000 C   0  0
   14.1360   -6.9800    0.0000 C   0  0
   14.1360   -6.1550    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07560

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14245

> <Molecular_Formula>
C37H60O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.444075

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   17.9590   -9.0260    0.0000 O   0  0
   17.2450   -9.4380    0.0000 C   0  0
   16.5300   -9.0260    0.0000 C   0  0  2  0  0  0
   16.5300   -8.2010    0.0000 C   0  0
   15.8160   -7.7880    0.0000 O   0  0
   15.8160   -9.4380    0.0000 O   0  0
   20.1020   -7.7880    0.0000 C   0  0
   19.3880   -8.2010    0.0000 C   0  0
   18.6740   -7.7880    0.0000 C   0  0
   18.6740   -6.9630    0.0000 C   0  0
   19.3880   -6.5510    0.0000 C   0  0
   19.3880   -5.7260    0.0000 C   0  0
   20.1020   -5.3130    0.0000 C   0  0
   20.8170   -5.7260    0.0000 C   0  0
   21.5320   -5.3130    0.0000 C   0  0
   22.2460   -5.7260    0.0000 C   0  0
   22.2460   -6.5510    0.0000 C   0  0
   22.9600   -6.9630    0.0000 C   0  0
   22.9600   -7.7880    0.0000 C   0  0
   22.2460   -8.2010    0.0000 C   0  0
   22.2460   -9.0260    0.0000 C   0  0
   21.5320   -9.4380    0.0000 C   0  0
   20.8170   -9.0260    0.0000 C   0  0
   20.1020   -9.4380    0.0000 C   0  0
   19.3880   -9.0260    0.0000 C   0  0
   18.6740   -9.4380    0.0000 C   0  0
   18.6740  -10.2630    0.0000 O   0  0
    5.0990   -9.0260    0.0000 C   0  0
    5.8130   -9.4380    0.0000 C   0  0
    6.5280   -9.0260    0.0000 C   0  0
    7.2420   -9.4380    0.0000 C   0  0
    7.9560   -9.0260    0.0000 C   0  0
    8.6710   -9.4380    0.0000 C   0  0
    9.3860   -9.0260    0.0000 C   0  0
   10.1000   -9.4380    0.0000 C   0  0
   10.8140   -9.0260    0.0000 C   0  0
   11.5290   -9.4380    0.0000 C   0  0
   12.2430   -9.0260    0.0000 C   0  0
   12.9580   -9.4380    0.0000 C   0  0
   13.6720   -9.0260    0.0000 C   0  0
   14.3870   -9.4380    0.0000 C   0  0
   15.1010   -9.0260    0.0000 C   0  0
   15.1010   -8.2010    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 42  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/0:0)

> <Source_Id>
HMDB07561

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14246

> <Molecular_Formula>
C38H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.1840    0.5930    0.0000 O   0  0
   17.4690    1.0060    0.0000 C   0  0
   16.7550    0.5930    0.0000 C   0  0  2  0  0  0
   16.7550   -0.2320    0.0000 C   0  0
   16.0400   -0.6440    0.0000 O   0  0
   16.0400    1.0060    0.0000 O   0  0
   16.7550    5.5430    0.0000 C   0  0
   16.7550    4.7180    0.0000 C   0  0
   17.4690    4.3060    0.0000 C   0  0
   17.4690    3.4810    0.0000 C   0  0
   16.7550    3.0680    0.0000 C   0  0
   16.7550    2.2430    0.0000 C   0  0
   17.4690    1.8310    0.0000 C   0  0
   18.1840    2.2430    0.0000 C   0  0
   18.1840    3.0680    0.0000 C   0  0
   18.8980    3.4810    0.0000 C   0  0
   19.6130    3.0680    0.0000 C   0  0
   20.3270    3.4810    0.0000 C   0  0
   21.0420    3.0680    0.0000 C   0  0
   21.0420    2.2430    0.0000 C   0  0
   21.7560    1.8310    0.0000 C   0  0
   21.7560    1.0060    0.0000 C   0  0
   21.0420    0.5930    0.0000 C   0  0
   20.3270    1.0060    0.0000 C   0  0
   19.6130    0.5930    0.0000 C   0  0
   18.8980    1.0060    0.0000 C   0  0
   18.8980    1.8310    0.0000 O   0  0
    4.6090    1.0060    0.0000 C   0  0
    5.3230    0.5930    0.0000 C   0  0
    6.0380    1.0060    0.0000 C   0  0
    6.7520    0.5930    0.0000 C   0  0
    7.4670    1.0060    0.0000 C   0  0
    8.1810    0.5930    0.0000 C   0  0
    8.8960    1.0060    0.0000 C   0  0
    9.6100    0.5930    0.0000 C   0  0
   10.3240    1.0060    0.0000 C   0  0
   11.0390    0.5930    0.0000 C   0  0
   11.7540    1.0060    0.0000 C   0  0
   12.4680    0.5930    0.0000 C   0  0
   13.1820    1.0060    0.0000 C   0  0
   13.8970    0.5930    0.0000 C   0  0
   14.6110    1.0060    0.0000 C   0  0
   15.3260    0.5930    0.0000 C   0  0
   15.3260   -0.2320    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:0/0:0)

> <Source_Id>
HMDB07562

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14247

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.8960   -6.7030    0.0000 O   0  0
   16.1810   -7.1160    0.0000 C   0  0
   15.4660   -6.7030    0.0000 C   0  0  2  0  0  0
   15.4660   -5.8780    0.0000 C   0  0
   14.7520   -5.4660    0.0000 O   0  0
   14.7520   -7.1160    0.0000 O   0  0
   19.0390   -5.4660    0.0000 C   0  0
   18.3240   -5.8780    0.0000 C   0  0
   17.6100   -5.4660    0.0000 C   0  0
   17.6100   -4.6410    0.0000 C   0  0
   18.3240   -4.2280    0.0000 C   0  0
   18.3240   -3.4030    0.0000 C   0  0
   19.0390   -2.9910    0.0000 C   0  0
   19.7530   -3.4030    0.0000 C   0  0
   20.4680   -2.9910    0.0000 C   0  0
   21.1820   -3.4030    0.0000 C   0  0
   21.1820   -4.2280    0.0000 C   0  0
   21.8970   -4.6410    0.0000 C   0  0
   21.8970   -5.4660    0.0000 C   0  0
   21.1820   -5.8780    0.0000 C   0  0
   21.1820   -6.7030    0.0000 C   0  0
   20.4680   -7.1160    0.0000 C   0  0
   19.7530   -6.7030    0.0000 C   0  0
   19.0390   -7.1160    0.0000 C   0  0
   18.3240   -6.7030    0.0000 C   0  0
   17.6100   -7.1160    0.0000 C   0  0
   17.6100   -7.9410    0.0000 O   0  0
    9.7510  -10.8280    0.0000 C   0  0
    9.0360  -10.4160    0.0000 C   0  0
    9.0360   -9.5910    0.0000 C   0  0
    8.3220   -9.1780    0.0000 C   0  0
    8.3220   -8.3530    0.0000 C   0  0
    7.6070   -7.9410    0.0000 C   0  0
    7.6070   -7.1160    0.0000 C   0  0
    8.3220   -6.7030    0.0000 C   0  0
    9.0360   -7.1160    0.0000 C   0  0
    9.7510   -6.7030    0.0000 C   0  0
   10.4650   -7.1160    0.0000 C   0  0
   11.1800   -6.7030    0.0000 C   0  0
   11.8940   -7.1160    0.0000 C   0  0
   12.6090   -6.7030    0.0000 C   0  0
   13.3230   -7.1160    0.0000 C   0  0
   14.0380   -6.7030    0.0000 C   0  0
   14.0380   -5.8780    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07563

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14248

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.5440    1.0530    0.0000 O   0  0
   17.8300    1.4660    0.0000 C   0  0
   17.1160    1.0530    0.0000 C   0  0  2  0  0  0
   17.1160    0.2280    0.0000 C   0  0
   16.4010   -0.1840    0.0000 O   0  0
   16.4010    1.4660    0.0000 O   0  0
   17.1160    6.0030    0.0000 C   0  0
   17.1160    5.1780    0.0000 C   0  0
   17.8300    4.7660    0.0000 C   0  0
   17.8300    3.9400    0.0000 C   0  0
   17.1160    3.5280    0.0000 C   0  0
   17.1160    2.7030    0.0000 C   0  0
   17.8300    2.2900    0.0000 C   0  0
   18.5440    2.7030    0.0000 C   0  0
   18.5440    3.5280    0.0000 C   0  0
   19.2590    3.9400    0.0000 C   0  0
   19.9730    3.5280    0.0000 C   0  0
   20.6880    3.9400    0.0000 C   0  0
   21.4020    3.5280    0.0000 C   0  0
   21.4020    2.7030    0.0000 C   0  0
   22.1170    2.2900    0.0000 C   0  0
   22.1170    1.4660    0.0000 C   0  0
   21.4020    1.0530    0.0000 C   0  0
   20.6880    1.4660    0.0000 C   0  0
   19.9730    1.0530    0.0000 C   0  0
   19.2590    1.4660    0.0000 C   0  0
   19.2590    2.2900    0.0000 O   0  0
    3.5400    1.4660    0.0000 C   0  0
    4.2550    1.0530    0.0000 C   0  0
    4.9700    1.4660    0.0000 C   0  0
    5.6840    1.0530    0.0000 C   0  0
    6.3980    1.4660    0.0000 C   0  0
    7.1130    1.0530    0.0000 C   0  0
    7.8270    1.4660    0.0000 C   0  0
    8.5420    1.0530    0.0000 C   0  0
    9.2560    1.4660    0.0000 C   0  0
    9.9710    1.0530    0.0000 C   0  0
   10.6850    1.4660    0.0000 C   0  0
   11.4000    1.0530    0.0000 C   0  0
   12.1140    1.4660    0.0000 C   0  0
   12.8290    1.0530    0.0000 C   0  0
   13.5430    1.4660    0.0000 C   0  0
   14.2580    1.0530    0.0000 C   0  0
   14.9720    1.4660    0.0000 C   0  0
   15.6860    1.0530    0.0000 C   0  0
   15.6860    0.2280    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:0/0:0)

> <Source_Id>
HMDB07564

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14249

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.2780   -7.1490    0.0000 O   0  0
   16.5640   -7.5620    0.0000 C   0  0
   15.8490   -7.1490    0.0000 C   0  0  2  0  0  0
   15.8490   -6.3240    0.0000 C   0  0
   15.1350   -5.9120    0.0000 O   0  0
   15.1350   -7.5620    0.0000 O   0  0
   19.4220   -5.9120    0.0000 C   0  0
   18.7070   -6.3240    0.0000 C   0  0
   17.9930   -5.9120    0.0000 C   0  0
   17.9930   -5.0870    0.0000 C   0  0
   18.7070   -4.6740    0.0000 C   0  0
   18.7070   -3.8490    0.0000 C   0  0
   19.4220   -3.4370    0.0000 C   0  0
   20.1360   -3.8490    0.0000 C   0  0
   20.8510   -3.4370    0.0000 C   0  0
   21.5650   -3.8490    0.0000 C   0  0
   21.5650   -4.6740    0.0000 C   0  0
   22.2800   -5.0870    0.0000 C   0  0
   22.2800   -5.9120    0.0000 C   0  0
   21.5650   -6.3240    0.0000 C   0  0
   21.5650   -7.1490    0.0000 C   0  0
   20.8510   -7.5620    0.0000 C   0  0
   20.1360   -7.1490    0.0000 C   0  0
   19.4220   -7.5620    0.0000 C   0  0
   18.7070   -7.1490    0.0000 C   0  0
   17.9930   -7.5620    0.0000 C   0  0
   17.9930   -8.3870    0.0000 O   0  0
    8.7050  -11.2740    0.0000 C   0  0
    7.9900  -10.8620    0.0000 C   0  0
    7.9900  -10.0370    0.0000 C   0  0
    7.2760   -9.6240    0.0000 C   0  0
    7.2760   -8.7990    0.0000 C   0  0
    6.5610   -8.3870    0.0000 C   0  0
    6.5610   -7.5620    0.0000 C   0  0
    7.2760   -7.1490    0.0000 C   0  0
    7.9900   -7.5620    0.0000 C   0  0
    8.7050   -7.1490    0.0000 C   0  0
    9.4190   -7.5620    0.0000 C   0  0
   10.1340   -7.1490    0.0000 C   0  0
   10.8480   -7.5620    0.0000 C   0  0
   11.5630   -7.1490    0.0000 C   0  0
   12.2770   -7.5620    0.0000 C   0  0
   12.9920   -7.1490    0.0000 C   0  0
   13.7060   -7.5620    0.0000 C   0  0
   14.4200   -7.1490    0.0000 C   0  0
   14.4200   -6.3240    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07565

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14250

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.6920   -6.4200    0.0000 O   0  0
   15.9780   -6.8320    0.0000 C   0  0
   15.2630   -6.4200    0.0000 C   0  0  2  0  0  0
   15.2630   -5.5950    0.0000 C   0  0
   14.5490   -5.1820    0.0000 O   0  0
   14.5490   -6.8320    0.0000 O   0  0
   18.8350   -5.1820    0.0000 C   0  0
   18.1210   -5.5950    0.0000 C   0  0
   17.4060   -5.1820    0.0000 C   0  0
   17.4060   -4.3570    0.0000 C   0  0
   18.1210   -3.9450    0.0000 C   0  0
   18.1210   -3.1200    0.0000 C   0  0
   18.8350   -2.7070    0.0000 C   0  0
   19.5500   -3.1200    0.0000 C   0  0
   20.2640   -2.7070    0.0000 C   0  0
   20.9790   -3.1200    0.0000 C   0  0
   20.9790   -3.9450    0.0000 C   0  0
   21.6930   -4.3570    0.0000 C   0  0
   21.6930   -5.1820    0.0000 C   0  0
   20.9790   -5.5950    0.0000 C   0  0
   20.9790   -6.4200    0.0000 C   0  0
   20.2640   -6.8320    0.0000 C   0  0
   19.5500   -6.4200    0.0000 C   0  0
   18.8350   -6.8320    0.0000 C   0  0
   18.1210   -6.4200    0.0000 C   0  0
   17.4060   -6.8320    0.0000 C   0  0
   17.4060   -7.6570    0.0000 O   0  0
   10.2620  -11.7820    0.0000 C   0  0
    9.5470  -11.3700    0.0000 C   0  0
    9.5470  -10.5450    0.0000 C   0  0
    8.8330  -10.1320    0.0000 C   0  0
    8.8330   -9.3070    0.0000 C   0  0
    8.1180   -8.8950    0.0000 C   0  0
    8.1180   -8.0700    0.0000 C   0  0
    7.4040   -7.6570    0.0000 C   0  0
    7.4040   -6.8320    0.0000 C   0  0
    8.1180   -6.4200    0.0000 C   0  0
    8.8330   -6.8320    0.0000 C   0  0
    9.5470   -6.4200    0.0000 C   0  0
   10.2620   -6.8320    0.0000 C   0  0
   10.9760   -6.4200    0.0000 C   0  0
   11.6910   -6.8320    0.0000 C   0  0
   12.4050   -6.4200    0.0000 C   0  0
   13.1200   -6.8320    0.0000 C   0  0
   13.8340   -6.4200    0.0000 C   0  0
   13.8340   -5.5950    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07566

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14251

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.8760   -6.4960    0.0000 O   0  0
   16.1620   -6.9080    0.0000 C   0  0
   15.4470   -6.4960    0.0000 C   0  0  2  0  0  0
   15.4470   -5.6710    0.0000 C   0  0
   14.7330   -5.2580    0.0000 O   0  0
   14.7330   -6.9080    0.0000 O   0  0
   19.0200   -5.2580    0.0000 C   0  0
   18.3050   -5.6710    0.0000 C   0  0
   17.5910   -5.2580    0.0000 C   0  0
   17.5910   -4.4330    0.0000 C   0  0
   18.3050   -4.0210    0.0000 C   0  0
   18.3050   -3.1960    0.0000 C   0  0
   19.0200   -2.7830    0.0000 C   0  0
   19.7340   -3.1960    0.0000 C   0  0
   20.4490   -2.7830    0.0000 C   0  0
   21.1630   -3.1960    0.0000 C   0  0
   21.1630   -4.0210    0.0000 C   0  0
   21.8780   -4.4330    0.0000 C   0  0
   21.8780   -5.2580    0.0000 C   0  0
   21.1630   -5.6710    0.0000 C   0  0
   21.1630   -6.4960    0.0000 C   0  0
   20.4490   -6.9080    0.0000 C   0  0
   19.7340   -6.4960    0.0000 C   0  0
   19.0200   -6.9080    0.0000 C   0  0
   18.3050   -6.4960    0.0000 C   0  0
   17.5910   -6.9080    0.0000 C   0  0
   17.5910   -7.7330    0.0000 O   0  0
   10.4460   -9.3830    0.0000 C   0  0
    9.7320   -8.9710    0.0000 C   0  0
    9.0170   -9.3830    0.0000 C   0  0
    8.3030   -8.9710    0.0000 C   0  0
    7.5880   -9.3830    0.0000 C   0  0
    6.8740   -8.9710    0.0000 C   0  0
    6.8740   -8.1460    0.0000 C   0  0
    7.5880   -7.7330    0.0000 C   0  0
    7.5880   -6.9080    0.0000 C   0  0
    8.3030   -6.4960    0.0000 C   0  0
    9.0170   -6.9080    0.0000 C   0  0
    9.7320   -6.4960    0.0000 C   0  0
   10.4460   -6.9080    0.0000 C   0  0
   11.1600   -6.4960    0.0000 C   0  0
   11.8750   -6.9080    0.0000 C   0  0
   12.5900   -6.4960    0.0000 C   0  0
   13.3040   -6.9080    0.0000 C   0  0
   14.0180   -6.4960    0.0000 C   0  0
   14.0180   -5.6710    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07567

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14252

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.6320   -2.1460    0.0000 O   0  0
   15.9180   -1.7330    0.0000 C   0  0
   15.2030   -2.1460    0.0000 C   0  0  2  0  0  0
   15.2030   -2.9710    0.0000 C   0  0
   14.4890   -3.3830    0.0000 O   0  0
   14.4890   -1.7330    0.0000 O   0  0
   15.2030    2.8040    0.0000 C   0  0
   15.2030    1.9790    0.0000 C   0  0
   15.9180    1.5670    0.0000 C   0  0
   15.9180    0.7420    0.0000 C   0  0
   15.2030    0.3290    0.0000 C   0  0
   15.2030   -0.4960    0.0000 C   0  0
   15.9180   -0.9080    0.0000 C   0  0
   16.6320   -0.4960    0.0000 C   0  0
   16.6320    0.3290    0.0000 C   0  0
   17.3470    0.7420    0.0000 C   0  0
   18.0610    0.3290    0.0000 C   0  0
   18.7760    0.7420    0.0000 C   0  0
   19.4900    0.3290    0.0000 C   0  0
   19.4900   -0.4960    0.0000 C   0  0
   20.2050   -0.9080    0.0000 C   0  0
   20.2050   -1.7330    0.0000 C   0  0
   19.4900   -2.1460    0.0000 C   0  0
   18.7760   -1.7330    0.0000 C   0  0
   18.0610   -2.1460    0.0000 C   0  0
   17.3470   -1.7330    0.0000 C   0  0
   17.3470   -0.9080    0.0000 O   0  0
   12.3450   -2.9710    0.0000 C   0  0
   11.6310   -3.3830    0.0000 C   0  0
   11.6310   -4.2080    0.0000 C   0  0
   10.9160   -4.6210    0.0000 C   0  0
   10.9160   -5.4460    0.0000 C   0  0
   10.2020   -5.8580    0.0000 C   0  0
    9.4880   -5.4460    0.0000 C   0  0
    9.4880   -4.6210    0.0000 C   0  0
    8.7730   -4.2080    0.0000 C   0  0
    8.7730   -3.3830    0.0000 C   0  0
    9.4880   -2.9710    0.0000 C   0  0
    9.4880   -2.1460    0.0000 C   0  0
   10.2020   -1.7330    0.0000 C   0  0
   10.9160   -2.1460    0.0000 C   0  0
   11.6310   -1.7330    0.0000 C   0  0
   12.3450   -2.1460    0.0000 C   0  0
   13.0600   -1.7330    0.0000 C   0  0
   13.7740   -2.1460    0.0000 C   0  0
   13.7740   -2.9710    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07568

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14253

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.8760   -6.3830    0.0000 O   0  0
   16.1620   -6.7950    0.0000 C   0  0
   15.4470   -6.3830    0.0000 C   0  0  2  0  0  0
   15.4470   -5.5580    0.0000 C   0  0
   14.7330   -5.1450    0.0000 O   0  0
   14.7330   -6.7950    0.0000 O   0  0
   19.0200   -5.1450    0.0000 C   0  0
   18.3050   -5.5580    0.0000 C   0  0
   17.5910   -5.1450    0.0000 C   0  0
   17.5910   -4.3200    0.0000 C   0  0
   18.3050   -3.9080    0.0000 C   0  0
   18.3050   -3.0830    0.0000 C   0  0
   19.0200   -2.6700    0.0000 C   0  0
   19.7340   -3.0830    0.0000 C   0  0
   20.4490   -2.6700    0.0000 C   0  0
   21.1630   -3.0830    0.0000 C   0  0
   21.1630   -3.9080    0.0000 C   0  0
   21.8780   -4.3200    0.0000 C   0  0
   21.8780   -5.1450    0.0000 C   0  0
   21.1630   -5.5580    0.0000 C   0  0
   21.1630   -6.3830    0.0000 C   0  0
   20.4490   -6.7950    0.0000 C   0  0
   19.7340   -6.3830    0.0000 C   0  0
   19.0200   -6.7950    0.0000 C   0  0
   18.3050   -6.3830    0.0000 C   0  0
   17.5910   -6.7950    0.0000 C   0  0
   17.5910   -7.6200    0.0000 O   0  0
    9.7320  -10.5080    0.0000 C   0  0
    9.0170  -10.0950    0.0000 C   0  0
    8.3030  -10.5080    0.0000 C   0  0
    7.5880  -10.0950    0.0000 C   0  0
    7.5880   -9.2700    0.0000 C   0  0
    6.8740   -8.8580    0.0000 C   0  0
    6.8740   -8.0330    0.0000 C   0  0
    7.5880   -7.6200    0.0000 C   0  0
    7.5880   -6.7950    0.0000 C   0  0
    8.3030   -6.3830    0.0000 C   0  0
    9.0170   -6.7950    0.0000 C   0  0
    9.7320   -6.3830    0.0000 C   0  0
   10.4460   -6.7950    0.0000 C   0  0
   11.1600   -6.3830    0.0000 C   0  0
   11.8750   -6.7950    0.0000 C   0  0
   12.5900   -6.3830    0.0000 C   0  0
   13.3040   -6.7950    0.0000 C   0  0
   14.0180   -6.3830    0.0000 C   0  0
   14.0180   -5.5580    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07569

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14254

> <Molecular_Formula>
C41H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.6320   -2.0150    0.0000 O   0  0
   15.9180   -1.6030    0.0000 C   0  0
   15.2030   -2.0150    0.0000 C   0  0  2  0  0  0
   15.2030   -2.8400    0.0000 C   0  0
   14.4890   -3.2530    0.0000 O   0  0
   14.4890   -1.6030    0.0000 O   0  0
   15.2030    2.9350    0.0000 C   0  0
   15.2030    2.1100    0.0000 C   0  0
   15.9180    1.6970    0.0000 C   0  0
   15.9180    0.8720    0.0000 C   0  0
   15.2030    0.4600    0.0000 C   0  0
   15.2030   -0.3650    0.0000 C   0  0
   15.9180   -0.7780    0.0000 C   0  0
   16.6320   -0.3650    0.0000 C   0  0
   16.6320    0.4600    0.0000 C   0  0
   17.3470    0.8720    0.0000 C   0  0
   18.0610    0.4600    0.0000 C   0  0
   18.7760    0.8720    0.0000 C   0  0
   19.4900    0.4600    0.0000 C   0  0
   19.4900   -0.3650    0.0000 C   0  0
   20.2050   -0.7780    0.0000 C   0  0
   20.2050   -1.6030    0.0000 C   0  0
   19.4900   -2.0150    0.0000 C   0  0
   18.7760   -1.6030    0.0000 C   0  0
   18.0610   -2.0150    0.0000 C   0  0
   17.3470   -1.6030    0.0000 C   0  0
   17.3470   -0.7780    0.0000 O   0  0
   13.0600   -4.0780    0.0000 C   0  0
   12.3450   -4.4900    0.0000 C   0  0
   12.3450   -5.3150    0.0000 C   0  0
   11.6310   -5.7280    0.0000 C   0  0
   10.9160   -5.3150    0.0000 C   0  0
   10.2020   -5.7280    0.0000 C   0  0
    9.4880   -5.3150    0.0000 C   0  0
    9.4880   -4.4900    0.0000 C   0  0
    8.7730   -4.0780    0.0000 C   0  0
    8.7730   -3.2530    0.0000 C   0  0
    9.4880   -2.8400    0.0000 C   0  0
    9.4880   -2.0150    0.0000 C   0  0
   10.2020   -1.6030    0.0000 C   0  0
   10.9160   -2.0150    0.0000 C   0  0
   11.6310   -1.6030    0.0000 C   0  0
   12.3450   -2.0150    0.0000 C   0  0
   13.0600   -1.6030    0.0000 C   0  0
   13.7740   -2.0150    0.0000 C   0  0
   13.7740   -2.8400    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07570

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14255

> <Molecular_Formula>
C41H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.459725

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   18.8840    1.5040    0.0000 O   0  0
   18.1690    1.9170    0.0000 C   0  0
   17.4550    1.5040    0.0000 C   0  0  2  0  0  0
   17.4550    0.6790    0.0000 C   0  0
   16.7400    0.2670    0.0000 O   0  0
   16.7400    1.9170    0.0000 O   0  0
   17.4550    6.4540    0.0000 C   0  0
   17.4550    5.6290    0.0000 C   0  0
   18.1690    5.2170    0.0000 C   0  0
   18.1690    4.3920    0.0000 C   0  0
   17.4550    3.9790    0.0000 C   0  0
   17.4550    3.1540    0.0000 C   0  0
   18.1690    2.7420    0.0000 C   0  0
   18.8840    3.1540    0.0000 C   0  0
   18.8840    3.9790    0.0000 C   0  0
   19.5980    4.3920    0.0000 C   0  0
   20.3120    3.9790    0.0000 C   0  0
   21.0270    4.3920    0.0000 C   0  0
   21.7410    3.9790    0.0000 C   0  0
   21.7410    3.1540    0.0000 C   0  0
   22.4560    2.7420    0.0000 C   0  0
   22.4560    1.9170    0.0000 C   0  0
   21.7410    1.5040    0.0000 C   0  0
   21.0270    1.9170    0.0000 C   0  0
   20.3120    1.5040    0.0000 C   0  0
   19.5980    1.9170    0.0000 C   0  0
   19.5980    2.7420    0.0000 O   0  0
    2.4510    1.9170    0.0000 C   0  0
    3.1650    1.5040    0.0000 C   0  0
    3.8800    1.9170    0.0000 C   0  0
    4.5940    1.5040    0.0000 C   0  0
    5.3090    1.9170    0.0000 C   0  0
    6.0230    1.5040    0.0000 C   0  0
    6.7380    1.9170    0.0000 C   0  0
    7.4520    1.5040    0.0000 C   0  0
    8.1660    1.9170    0.0000 C   0  0
    8.8810    1.5040    0.0000 C   0  0
    9.5950    1.9170    0.0000 C   0  0
   10.3100    1.5040    0.0000 C   0  0
   11.0240    1.9170    0.0000 C   0  0
   11.7390    1.5040    0.0000 C   0  0
   12.4530    1.9170    0.0000 C   0  0
   13.1680    1.5040    0.0000 C   0  0
   13.8820    1.9170    0.0000 C   0  0
   14.5970    1.5040    0.0000 C   0  0
   15.3110    1.9170    0.0000 C   0  0
   16.0260    1.5040    0.0000 C   0  0
   16.0260    0.6790    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0/0:0)

> <Source_Id>
HMDB07571

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14256

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.0680   -6.8590    0.0000 O   0  0
   16.3530   -7.2720    0.0000 C   0  0
   15.6390   -6.8590    0.0000 C   0  0  2  0  0  0
   15.6390   -6.0340    0.0000 C   0  0
   14.9240   -5.6220    0.0000 O   0  0
   14.9240   -7.2720    0.0000 O   0  0
   19.2110   -5.6220    0.0000 C   0  0
   18.4970   -6.0340    0.0000 C   0  0
   17.7820   -5.6220    0.0000 C   0  0
   17.7820   -4.7970    0.0000 C   0  0
   18.4970   -4.3840    0.0000 C   0  0
   18.4970   -3.5590    0.0000 C   0  0
   19.2110   -3.1470    0.0000 C   0  0
   19.9260   -3.5590    0.0000 C   0  0
   20.6400   -3.1470    0.0000 C   0  0
   21.3540   -3.5590    0.0000 C   0  0
   21.3540   -4.3840    0.0000 C   0  0
   22.0690   -4.7970    0.0000 C   0  0
   22.0690   -5.6220    0.0000 C   0  0
   21.3540   -6.0340    0.0000 C   0  0
   21.3540   -6.8590    0.0000 C   0  0
   20.6400   -7.2720    0.0000 C   0  0
   19.9260   -6.8590    0.0000 C   0  0
   19.2110   -7.2720    0.0000 C   0  0
   18.4970   -6.8590    0.0000 C   0  0
   17.7820   -7.2720    0.0000 C   0  0
   17.7820   -8.0970    0.0000 O   0  0
    9.2080  -12.2220    0.0000 C   0  0
    8.4940  -11.8090    0.0000 C   0  0
    8.4940  -10.9840    0.0000 C   0  0
    7.7800  -10.5720    0.0000 C   0  0
    7.7800   -9.7470    0.0000 C   0  0
    7.0650   -9.3340    0.0000 C   0  0
    7.0650   -8.5090    0.0000 C   0  0
    6.3510   -8.0970    0.0000 C   0  0
    6.3510   -7.2720    0.0000 C   0  0
    7.0650   -6.8590    0.0000 C   0  0
    7.7800   -7.2720    0.0000 C   0  0
    8.4940   -6.8590    0.0000 C   0  0
    9.2080   -7.2720    0.0000 C   0  0
    9.9230   -6.8590    0.0000 C   0  0
   10.6370   -7.2720    0.0000 C   0  0
   11.3520   -6.8590    0.0000 C   0  0
   12.0660   -7.2720    0.0000 C   0  0
   12.7810   -6.8590    0.0000 C   0  0
   13.4950   -7.2720    0.0000 C   0  0
   14.2100   -6.8590    0.0000 C   0  0
   14.2100   -6.0340    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07572

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14257

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.2440   -6.9320    0.0000 O   0  0
   16.5300   -7.3450    0.0000 C   0  0
   15.8160   -6.9320    0.0000 C   0  0  2  0  0  0
   15.8160   -6.1070    0.0000 C   0  0
   15.1010   -5.6950    0.0000 O   0  0
   15.1010   -7.3450    0.0000 O   0  0
   19.3880   -5.6950    0.0000 C   0  0
   18.6730   -6.1070    0.0000 C   0  0
   17.9590   -5.6950    0.0000 C   0  0
   17.9590   -4.8700    0.0000 C   0  0
   18.6730   -4.4570    0.0000 C   0  0
   18.6730   -3.6320    0.0000 C   0  0
   19.3880   -3.2200    0.0000 C   0  0
   20.1020   -3.6320    0.0000 C   0  0
   20.8170   -3.2200    0.0000 C   0  0
   21.5310   -3.6320    0.0000 C   0  0
   21.5310   -4.4570    0.0000 C   0  0
   22.2460   -4.8700    0.0000 C   0  0
   22.2460   -5.6950    0.0000 C   0  0
   21.5310   -6.1070    0.0000 C   0  0
   21.5310   -6.9320    0.0000 C   0  0
   20.8170   -7.3450    0.0000 C   0  0
   20.1020   -6.9320    0.0000 C   0  0
   19.3880   -7.3450    0.0000 C   0  0
   18.6730   -6.9320    0.0000 C   0  0
   17.9590   -7.3450    0.0000 C   0  0
   17.9590   -8.1700    0.0000 O   0  0
    9.3850   -9.8200    0.0000 C   0  0
    8.6710   -9.4070    0.0000 C   0  0
    7.9560   -9.8200    0.0000 C   0  0
    7.2420   -9.4070    0.0000 C   0  0
    6.5270   -9.8200    0.0000 C   0  0
    5.8130   -9.4070    0.0000 C   0  0
    5.8130   -8.5820    0.0000 C   0  0
    6.5270   -8.1700    0.0000 C   0  0
    6.5270   -7.3450    0.0000 C   0  0
    7.2420   -6.9320    0.0000 C   0  0
    7.9560   -7.3450    0.0000 C   0  0
    8.6710   -6.9320    0.0000 C   0  0
    9.3850   -7.3450    0.0000 C   0  0
   10.1000   -6.9320    0.0000 C   0  0
   10.8140   -7.3450    0.0000 C   0  0
   11.5290   -6.9320    0.0000 C   0  0
   12.2430   -7.3450    0.0000 C   0  0
   12.9580   -6.9320    0.0000 C   0  0
   13.6720   -7.3450    0.0000 C   0  0
   14.3860   -6.9320    0.0000 C   0  0
   14.3860   -6.1070    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07573

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14258

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.0790   -4.7240    0.0000 O   0  0
   14.3640   -5.1370    0.0000 C   0  0
   13.6500   -4.7240    0.0000 C   0  0  2  0  0  0
   13.6500   -3.8990    0.0000 C   0  0
   12.9360   -3.4870    0.0000 O   0  0
   12.9360   -5.1370    0.0000 O   0  0
   17.2220   -3.4870    0.0000 C   0  0
   16.5080   -3.8990    0.0000 C   0  0
   15.7940   -3.4870    0.0000 C   0  0
   15.7940   -2.6620    0.0000 C   0  0
   16.5080   -2.2490    0.0000 C   0  0
   16.5080   -1.4240    0.0000 C   0  0
   17.2220   -1.0120    0.0000 C   0  0
   17.9370   -1.4240    0.0000 C   0  0
   18.6510   -1.0120    0.0000 C   0  0
   19.3660   -1.4240    0.0000 C   0  0
   19.3660   -2.2490    0.0000 C   0  0
   20.0800   -2.6620    0.0000 C   0  0
   20.0800   -3.4870    0.0000 C   0  0
   19.3660   -3.8990    0.0000 C   0  0
   19.3660   -4.7240    0.0000 C   0  0
   18.6510   -5.1370    0.0000 C   0  0
   17.9370   -4.7240    0.0000 C   0  0
   17.2220   -5.1370    0.0000 C   0  0
   16.5080   -4.7240    0.0000 C   0  0
   15.7940   -5.1370    0.0000 C   0  0
   15.7940   -5.9620    0.0000 O   0  0
   12.9360  -12.5620    0.0000 C   0  0
   12.2210  -12.1490    0.0000 C   0  0
   12.2210  -11.3240    0.0000 C   0  0
   11.5070  -10.9120    0.0000 C   0  0
   11.5070  -10.0870    0.0000 C   0  0
   10.7920   -9.6740    0.0000 C   0  0
   10.7920   -8.8490    0.0000 C   0  0
   10.0780   -8.4370    0.0000 C   0  0
    9.3630   -8.8490    0.0000 C   0  0
    8.6490   -8.4370    0.0000 C   0  0
    8.6490   -7.6120    0.0000 C   0  0
    7.9340   -7.1990    0.0000 C   0  0
    7.9340   -6.3740    0.0000 C   0  0
    8.6490   -5.9620    0.0000 C   0  0
    8.6490   -5.1370    0.0000 C   0  0
    9.3630   -4.7240    0.0000 C   0  0
   10.0780   -5.1370    0.0000 C   0  0
   10.7920   -4.7240    0.0000 C   0  0
   11.5070   -5.1370    0.0000 C   0  0
   12.2210   -4.7240    0.0000 C   0  0
   12.2210   -3.8990    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07574

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14259

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.0020   -1.7390    0.0000 O   0  0
   16.2880   -1.3260    0.0000 C   0  0
   15.5740   -1.7390    0.0000 C   0  0  2  0  0  0
   15.5740   -2.5640    0.0000 C   0  0
   14.8590   -2.9760    0.0000 O   0  0
   14.8590   -1.3260    0.0000 O   0  0
   15.5740    3.2110    0.0000 C   0  0
   15.5740    2.3860    0.0000 C   0  0
   16.2880    1.9740    0.0000 C   0  0
   16.2880    1.1480    0.0000 C   0  0
   15.5740    0.7360    0.0000 C   0  0
   15.5740   -0.0890    0.0000 C   0  0
   16.2880   -0.5010    0.0000 C   0  0
   17.0020   -0.0890    0.0000 C   0  0
   17.0020    0.7360    0.0000 C   0  0
   17.7170    1.1480    0.0000 C   0  0
   18.4310    0.7360    0.0000 C   0  0
   19.1460    1.1480    0.0000 C   0  0
   19.8600    0.7360    0.0000 C   0  0
   19.8600   -0.0890    0.0000 C   0  0
   20.5750   -0.5010    0.0000 C   0  0
   20.5750   -1.3260    0.0000 C   0  0
   19.8600   -1.7390    0.0000 C   0  0
   19.1460   -1.3260    0.0000 C   0  0
   18.4310   -1.7390    0.0000 C   0  0
   17.7170   -1.3260    0.0000 C   0  0
   17.7170   -0.5010    0.0000 O   0  0
   11.2870   -2.5640    0.0000 C   0  0
   10.5720   -2.9760    0.0000 C   0  0
   10.5720   -3.8020    0.0000 C   0  0
    9.8580   -4.2140    0.0000 C   0  0
    9.8580   -5.0390    0.0000 C   0  0
    9.1430   -5.4520    0.0000 C   0  0
    8.4290   -5.0390    0.0000 C   0  0
    8.4290   -4.2140    0.0000 C   0  0
    7.7140   -3.8020    0.0000 C   0  0
    7.7140   -2.9760    0.0000 C   0  0
    8.4290   -2.5640    0.0000 C   0  0
    8.4290   -1.7390    0.0000 C   0  0
    9.1430   -1.3260    0.0000 C   0  0
    9.8580   -1.7390    0.0000 C   0  0
   10.5720   -1.3260    0.0000 C   0  0
   11.2870   -1.7390    0.0000 C   0  0
   12.0010   -1.3260    0.0000 C   0  0
   12.7160   -1.7390    0.0000 C   0  0
   13.4300   -1.3260    0.0000 C   0  0
   14.1450   -1.7390    0.0000 C   0  0
   14.1450   -2.5640    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07575

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14260

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.4580   -5.0890    0.0000 O   0  0
   14.7430   -5.5010    0.0000 C   0  0
   14.0290   -5.0890    0.0000 C   0  0  2  0  0  0
   14.0290   -4.2640    0.0000 C   0  0
   13.3140   -3.8510    0.0000 O   0  0
   13.3140   -5.5010    0.0000 O   0  0
   17.6010   -3.8510    0.0000 C   0  0
   16.8870   -4.2640    0.0000 C   0  0
   16.1720   -3.8510    0.0000 C   0  0
   16.1720   -3.0260    0.0000 C   0  0
   16.8870   -2.6140    0.0000 C   0  0
   16.8870   -1.7890    0.0000 C   0  0
   17.6010   -1.3760    0.0000 C   0  0
   18.3160   -1.7890    0.0000 C   0  0
   19.0300   -1.3760    0.0000 C   0  0
   19.7450   -1.7890    0.0000 C   0  0
   19.7450   -2.6140    0.0000 C   0  0
   20.4590   -3.0260    0.0000 C   0  0
   20.4590   -3.8510    0.0000 C   0  0
   19.7450   -4.2640    0.0000 C   0  0
   19.7450   -5.0890    0.0000 C   0  0
   19.0300   -5.5010    0.0000 C   0  0
   18.3160   -5.0890    0.0000 C   0  0
   17.6010   -5.5010    0.0000 C   0  0
   16.8870   -5.0890    0.0000 C   0  0
   16.1720   -5.5010    0.0000 C   0  0
   16.1720   -6.3260    0.0000 O   0  0
    9.7420   -6.7390    0.0000 C   0  0
   10.4560   -6.3260    0.0000 C   0  0
   11.1710   -6.7390    0.0000 C   0  0
   11.1710   -7.5640    0.0000 C   0  0
   11.8860   -7.9760    0.0000 C   0  0
   11.8860   -8.8010    0.0000 C   0  0
   11.1710   -9.2140    0.0000 C   0  0
   10.4560   -8.8010    0.0000 C   0  0
    9.7420   -9.2140    0.0000 C   0  0
    9.0280   -8.8010    0.0000 C   0  0
    9.0280   -7.9760    0.0000 C   0  0
    8.3130   -7.5640    0.0000 C   0  0
    8.3130   -6.7390    0.0000 C   0  0
    9.0280   -6.3260    0.0000 C   0  0
    9.0280   -5.5010    0.0000 C   0  0
    9.7420   -5.0890    0.0000 C   0  0
   10.4560   -5.5010    0.0000 C   0  0
   11.1710   -5.0890    0.0000 C   0  0
   11.8860   -5.5010    0.0000 C   0  0
   12.6000   -5.0890    0.0000 C   0  0
   12.6000   -4.2640    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07576

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14261

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.0020   -1.6140    0.0000 O   0  0
   16.2880   -1.2020    0.0000 C   0  0
   15.5740   -1.6140    0.0000 C   0  0  2  0  0  0
   15.5740   -2.4390    0.0000 C   0  0
   14.8590   -2.8520    0.0000 O   0  0
   14.8590   -1.2020    0.0000 O   0  0
   15.5740    3.3360    0.0000 C   0  0
   15.5740    2.5110    0.0000 C   0  0
   16.2880    2.0980    0.0000 C   0  0
   16.2880    1.2740    0.0000 C   0  0
   15.5740    0.8610    0.0000 C   0  0
   15.5740    0.0360    0.0000 C   0  0
   16.2880   -0.3760    0.0000 C   0  0
   17.0020    0.0360    0.0000 C   0  0
   17.0020    0.8610    0.0000 C   0  0
   17.7170    1.2740    0.0000 C   0  0
   18.4310    0.8610    0.0000 C   0  0
   19.1460    1.2740    0.0000 C   0  0
   19.8600    0.8610    0.0000 C   0  0
   19.8600    0.0360    0.0000 C   0  0
   20.5750   -0.3760    0.0000 C   0  0
   20.5750   -1.2020    0.0000 C   0  0
   19.8600   -1.6140    0.0000 C   0  0
   19.1460   -1.2020    0.0000 C   0  0
   18.4310   -1.6140    0.0000 C   0  0
   17.7170   -1.2020    0.0000 C   0  0
   17.7170   -0.3760    0.0000 O   0  0
   12.0010   -3.6760    0.0000 C   0  0
   11.2870   -4.0890    0.0000 C   0  0
   11.2870   -4.9140    0.0000 C   0  0
   10.5720   -5.3260    0.0000 C   0  0
    9.8580   -4.9140    0.0000 C   0  0
    9.1430   -5.3260    0.0000 C   0  0
    8.4290   -4.9140    0.0000 C   0  0
    8.4290   -4.0890    0.0000 C   0  0
    7.7140   -3.6760    0.0000 C   0  0
    7.7140   -2.8520    0.0000 C   0  0
    8.4290   -2.4390    0.0000 C   0  0
    8.4290   -1.6140    0.0000 C   0  0
    9.1430   -1.2020    0.0000 C   0  0
    9.8580   -1.6140    0.0000 C   0  0
   10.5720   -1.2020    0.0000 C   0  0
   11.2870   -1.6140    0.0000 C   0  0
   12.0010   -1.2020    0.0000 C   0  0
   12.7160   -1.6140    0.0000 C   0  0
   13.4300   -1.2020    0.0000 C   0  0
   14.1450   -1.6140    0.0000 C   0  0
   14.1450   -2.4390    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07577

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14262

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.3570   -5.1560    0.0000 O   0  0
   14.6420   -5.5680    0.0000 C   0  0
   13.9280   -5.1560    0.0000 C   0  0  2  0  0  0
   13.9280   -4.3300    0.0000 C   0  0
   13.2130   -3.9180    0.0000 O   0  0
   13.2130   -5.5680    0.0000 O   0  0
   17.5000   -3.9180    0.0000 C   0  0
   16.7860   -4.3300    0.0000 C   0  0
   16.0710   -3.9180    0.0000 C   0  0
   16.0710   -3.0930    0.0000 C   0  0
   16.7860   -2.6800    0.0000 C   0  0
   16.7860   -1.8560    0.0000 C   0  0
   17.5000   -1.4430    0.0000 C   0  0
   18.2150   -1.8560    0.0000 C   0  0
   18.9290   -1.4430    0.0000 C   0  0
   19.6440   -1.8560    0.0000 C   0  0
   19.6440   -2.6800    0.0000 C   0  0
   20.3580   -3.0930    0.0000 C   0  0
   20.3580   -3.9180    0.0000 C   0  0
   19.6440   -4.3300    0.0000 C   0  0
   19.6440   -5.1560    0.0000 C   0  0
   18.9290   -5.5680    0.0000 C   0  0
   18.2150   -5.1560    0.0000 C   0  0
   17.5000   -5.5680    0.0000 C   0  0
   16.7860   -5.1560    0.0000 C   0  0
   16.0710   -5.5680    0.0000 C   0  0
   16.0710   -6.3930    0.0000 O   0  0
   11.0700   -6.8060    0.0000 C   0  0
   11.7840   -6.3930    0.0000 C   0  0
   12.4990   -6.8060    0.0000 C   0  0
   12.4990   -7.6300    0.0000 C   0  0
   11.7840   -8.0430    0.0000 C   0  0
   11.7840   -8.8680    0.0000 C   0  0
   11.0700   -9.2800    0.0000 C   0  0
   10.3560   -8.8680    0.0000 C   0  0
    9.6410   -9.2800    0.0000 C   0  0
    8.9270   -8.8680    0.0000 C   0  0
    8.9270   -8.0430    0.0000 C   0  0
    8.2120   -7.6300    0.0000 C   0  0
    8.2120   -6.8060    0.0000 C   0  0
    8.9270   -6.3930    0.0000 C   0  0
    8.9270   -5.5680    0.0000 C   0  0
    9.6410   -5.1560    0.0000 C   0  0
   10.3560   -5.5680    0.0000 C   0  0
   11.0700   -5.1560    0.0000 C   0  0
   11.7840   -5.5680    0.0000 C   0  0
   12.4990   -5.1560    0.0000 C   0  0
   12.4990   -4.3300    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
LMGL02010226

> <Source_Id>
HMDB07578
LMGL02010226

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14263

> <Molecular_Formula>
C43H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.475375

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   19.2040    1.9480    0.0000 O   0  0
   18.4890    2.3600    0.0000 C   0  0
   17.7740    1.9480    0.0000 C   0  0  2  0  0  0
   17.7740    1.1230    0.0000 C   0  0
   17.0600    0.7100    0.0000 O   0  0
   17.0600    2.3600    0.0000 O   0  0
   17.7740    6.8980    0.0000 C   0  0
   17.7740    6.0730    0.0000 C   0  0
   18.4890    5.6600    0.0000 C   0  0
   18.4890    4.8350    0.0000 C   0  0
   17.7740    4.4230    0.0000 C   0  0
   17.7740    3.5980    0.0000 C   0  0
   18.4890    3.1850    0.0000 C   0  0
   19.2040    3.5980    0.0000 C   0  0
   19.2040    4.4230    0.0000 C   0  0
   19.9180    4.8350    0.0000 C   0  0
   20.6320    4.4230    0.0000 C   0  0
   21.3470    4.8350    0.0000 C   0  0
   22.0610    4.4230    0.0000 C   0  0
   22.0610    3.5980    0.0000 C   0  0
   22.7760    3.1850    0.0000 C   0  0
   22.7760    2.3600    0.0000 C   0  0
   22.0610    1.9480    0.0000 C   0  0
   21.3470    2.3600    0.0000 C   0  0
   20.6320    1.9480    0.0000 C   0  0
   19.9180    2.3600    0.0000 C   0  0
   19.9180    3.1850    0.0000 O   0  0
    1.3420    2.3600    0.0000 C   0  0
    2.0560    1.9480    0.0000 C   0  0
    2.7710    2.3600    0.0000 C   0  0
    3.4850    1.9480    0.0000 C   0  0
    4.2000    2.3600    0.0000 C   0  0
    4.9140    1.9480    0.0000 C   0  0
    5.6280    2.3600    0.0000 C   0  0
    6.3430    1.9480    0.0000 C   0  0
    7.0580    2.3600    0.0000 C   0  0
    7.7720    1.9480    0.0000 C   0  0
    8.4860    2.3600    0.0000 C   0  0
    9.2010    1.9480    0.0000 C   0  0
    9.9150    2.3600    0.0000 C   0  0
   10.6300    1.9480    0.0000 C   0  0
   11.3440    2.3600    0.0000 C   0  0
   12.0590    1.9480    0.0000 C   0  0
   12.7730    2.3600    0.0000 C   0  0
   13.4880    1.9480    0.0000 C   0  0
   14.2020    2.3600    0.0000 C   0  0
   14.9170    1.9480    0.0000 C   0  0
   15.6310    2.3600    0.0000 C   0  0
   16.3460    1.9480    0.0000 C   0  0
   16.3460    1.1230    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:0/0:0)
LMGL02010244

> <Source_Id>
HMDB07579
LMGL02010244

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14264

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.4210   -7.2920    0.0000 O   0  0
   16.7070   -7.7050    0.0000 C   0  0
   15.9920   -7.2920    0.0000 C   0  0  2  0  0  0
   15.9920   -6.4670    0.0000 C   0  0
   15.2780   -6.0550    0.0000 O   0  0
   15.2780   -7.7050    0.0000 O   0  0
   19.5650   -6.0550    0.0000 C   0  0
   18.8500   -6.4670    0.0000 C   0  0
   18.1360   -6.0550    0.0000 C   0  0
   18.1360   -5.2300    0.0000 C   0  0
   18.8500   -4.8170    0.0000 C   0  0
   18.8500   -3.9920    0.0000 C   0  0
   19.5650   -3.5800    0.0000 C   0  0
   20.2790   -3.9920    0.0000 C   0  0
   20.9940   -3.5800    0.0000 C   0  0
   21.7080   -3.9920    0.0000 C   0  0
   21.7080   -4.8170    0.0000 C   0  0
   22.4230   -5.2300    0.0000 C   0  0
   22.4230   -6.0550    0.0000 C   0  0
   21.7080   -6.4670    0.0000 C   0  0
   21.7080   -7.2920    0.0000 C   0  0
   20.9940   -7.7050    0.0000 C   0  0
   20.2790   -7.2920    0.0000 C   0  0
   19.5650   -7.7050    0.0000 C   0  0
   18.8500   -7.2920    0.0000 C   0  0
   18.1360   -7.7050    0.0000 C   0  0
   18.1360   -8.5300    0.0000 O   0  0
    8.1330  -12.6550    0.0000 C   0  0
    7.4190  -12.2420    0.0000 C   0  0
    7.4190  -11.4170    0.0000 C   0  0
    6.7040  -11.0050    0.0000 C   0  0
    6.7040  -10.1800    0.0000 C   0  0
    5.9900   -9.7670    0.0000 C   0  0
    5.9900   -8.9420    0.0000 C   0  0
    5.2750   -8.5300    0.0000 C   0  0
    5.2750   -7.7050    0.0000 C   0  0
    5.9900   -7.2920    0.0000 C   0  0
    6.7040   -7.7050    0.0000 C   0  0
    7.4190   -7.2920    0.0000 C   0  0
    8.1330   -7.7050    0.0000 C   0  0
    8.8480   -7.2920    0.0000 C   0  0
    9.5620   -7.7050    0.0000 C   0  0
   10.2770   -7.2920    0.0000 C   0  0
   10.9910   -7.7050    0.0000 C   0  0
   11.7060   -7.2920    0.0000 C   0  0
   12.4200   -7.7050    0.0000 C   0  0
   13.1340   -7.2920    0.0000 C   0  0
   13.8490   -7.7050    0.0000 C   0  0
   14.5630   -7.2920    0.0000 C   0  0
   14.5630   -6.4670    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)/0:0)
LMGL02010252

> <Source_Id>
HMDB07580
LMGL02010252

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14265

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.5910   -7.3620    0.0000 O   0  0
   16.8770   -7.7750    0.0000 C   0  0
   16.1620   -7.3620    0.0000 C   0  0  2  0  0  0
   16.1620   -6.5370    0.0000 C   0  0
   15.4480   -6.1250    0.0000 O   0  0
   15.4480   -7.7750    0.0000 O   0  0
   19.7340   -6.1250    0.0000 C   0  0
   19.0200   -6.5370    0.0000 C   0  0
   18.3060   -6.1250    0.0000 C   0  0
   18.3060   -5.3000    0.0000 C   0  0
   19.0200   -4.8870    0.0000 C   0  0
   19.0200   -4.0620    0.0000 C   0  0
   19.7340   -3.6500    0.0000 C   0  0
   20.4490   -4.0620    0.0000 C   0  0
   21.1640   -3.6500    0.0000 C   0  0
   21.8780   -4.0620    0.0000 C   0  0
   21.8780   -4.8870    0.0000 C   0  0
   22.5920   -5.3000    0.0000 C   0  0
   22.5920   -6.1250    0.0000 C   0  0
   21.8780   -6.5370    0.0000 C   0  0
   21.8780   -7.3620    0.0000 C   0  0
   21.1640   -7.7750    0.0000 C   0  0
   20.4490   -7.3620    0.0000 C   0  0
   19.7340   -7.7750    0.0000 C   0  0
   19.0200   -7.3620    0.0000 C   0  0
   18.3060   -7.7750    0.0000 C   0  0
   18.3060   -8.6000    0.0000 O   0  0
    8.3030  -10.2500    0.0000 C   0  0
    7.5880   -9.8370    0.0000 C   0  0
    6.8740  -10.2500    0.0000 C   0  0
    6.1600   -9.8370    0.0000 C   0  0
    5.4450  -10.2500    0.0000 C   0  0
    4.7310   -9.8370    0.0000 C   0  0
    4.7310   -9.0120    0.0000 C   0  0
    5.4450   -8.6000    0.0000 C   0  0
    5.4450   -7.7750    0.0000 C   0  0
    6.1600   -7.3620    0.0000 C   0  0
    6.8740   -7.7750    0.0000 C   0  0
    7.5880   -7.3620    0.0000 C   0  0
    8.3030   -7.7750    0.0000 C   0  0
    9.0180   -7.3620    0.0000 C   0  0
    9.7320   -7.7750    0.0000 C   0  0
   10.4460   -7.3620    0.0000 C   0  0
   11.1610   -7.7750    0.0000 C   0  0
   11.8750   -7.3620    0.0000 C   0  0
   12.5900   -7.7750    0.0000 C   0  0
   13.3040   -7.3620    0.0000 C   0  0
   14.0190   -7.7750    0.0000 C   0  0
   14.7330   -7.3620    0.0000 C   0  0
   14.7330   -6.5370    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)
LMGL02010267

> <Source_Id>
HMDB07581
LMGL02010267

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14266

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.8520   -5.5070    0.0000 O   0  0
   15.1380   -5.9200    0.0000 C   0  0
   14.4230   -5.5070    0.0000 C   0  0  2  0  0  0
   14.4230   -4.6820    0.0000 C   0  0
   13.7090   -4.2700    0.0000 O   0  0
   13.7090   -5.9200    0.0000 O   0  0
   17.9960   -4.2700    0.0000 C   0  0
   17.2810   -4.6820    0.0000 C   0  0
   16.5670   -4.2700    0.0000 C   0  0
   16.5670   -3.4450    0.0000 C   0  0
   17.2810   -3.0320    0.0000 C   0  0
   17.2810   -2.2070    0.0000 C   0  0
   17.9960   -1.7950    0.0000 C   0  0
   18.7100   -2.2070    0.0000 C   0  0
   19.4240   -1.7950    0.0000 C   0  0
   20.1390   -2.2070    0.0000 C   0  0
   20.1390   -3.0320    0.0000 C   0  0
   20.8530   -3.4450    0.0000 C   0  0
   20.8530   -4.2700    0.0000 C   0  0
   20.1390   -4.6820    0.0000 C   0  0
   20.1390   -5.5070    0.0000 C   0  0
   19.4240   -5.9200    0.0000 C   0  0
   18.7100   -5.5070    0.0000 C   0  0
   17.9960   -5.9200    0.0000 C   0  0
   17.2810   -5.5070    0.0000 C   0  0
   16.5670   -5.9200    0.0000 C   0  0
   16.5670   -6.7450    0.0000 O   0  0
    8.7070   -7.1570    0.0000 C   0  0
    9.4220   -6.7450    0.0000 C   0  0
   10.1360   -7.1570    0.0000 C   0  0
   10.1360   -7.9820    0.0000 C   0  0
   10.8510   -8.3950    0.0000 C   0  0
   10.8510   -9.2200    0.0000 C   0  0
   10.1360   -9.6320    0.0000 C   0  0
    9.4220   -9.2200    0.0000 C   0  0
    8.7070   -9.6320    0.0000 C   0  0
    7.9930   -9.2200    0.0000 C   0  0
    7.9930   -8.3950    0.0000 C   0  0
    7.2780   -7.9820    0.0000 C   0  0
    7.2780   -7.1570    0.0000 C   0  0
    7.9930   -6.7450    0.0000 C   0  0
    7.9930   -5.9200    0.0000 C   0  0
    8.7070   -5.5070    0.0000 C   0  0
    9.4220   -5.9200    0.0000 C   0  0
   10.1360   -5.5070    0.0000 C   0  0
   10.8510   -5.9200    0.0000 C   0  0
   11.5650   -5.5070    0.0000 C   0  0
   12.2800   -5.9200    0.0000 C   0  0
   12.9940   -5.5070    0.0000 C   0  0
   12.9940   -4.6820    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010274

> <Source_Id>
HMDB07582
LMGL02010274

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14267

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.4660   -2.0140    0.0000 O   0  0
   14.7520   -1.6020    0.0000 C   0  0
   14.0380   -2.0140    0.0000 C   0  0  2  0  0  0
   14.0380   -2.8400    0.0000 C   0  0
   13.3230   -3.2520    0.0000 O   0  0
   13.3230   -1.6020    0.0000 O   0  0
   14.0380    2.9360    0.0000 C   0  0
   14.0380    2.1100    0.0000 C   0  0
   14.7520    1.6980    0.0000 C   0  0
   14.7520    0.8730    0.0000 C   0  0
   14.0380    0.4600    0.0000 C   0  0
   14.0380   -0.3640    0.0000 C   0  0
   14.7520   -0.7770    0.0000 C   0  0
   15.4660   -0.3640    0.0000 C   0  0
   15.4660    0.4600    0.0000 C   0  0
   16.1810    0.8730    0.0000 C   0  0
   16.8960    0.4600    0.0000 C   0  0
   17.6100    0.8730    0.0000 C   0  0
   18.3240    0.4600    0.0000 C   0  0
   18.3240   -0.3640    0.0000 C   0  0
   19.0390   -0.7770    0.0000 C   0  0
   19.0390   -1.6020    0.0000 C   0  0
   18.3240   -2.0140    0.0000 C   0  0
   17.6100   -1.6020    0.0000 C   0  0
   16.8960   -2.0140    0.0000 C   0  0
   16.1810   -1.6020    0.0000 C   0  0
   16.1810   -0.7770    0.0000 O   0  0
   15.4660   -7.7900    0.0000 C   0  0
   15.4660   -6.9640    0.0000 C   0  0
   14.7520   -6.5520    0.0000 C   0  0
   14.7520   -5.7270    0.0000 C   0  0
   14.0380   -5.3140    0.0000 C   0  0
   14.0380   -4.4900    0.0000 C   0  0
   13.3230   -4.0770    0.0000 C   0  0
   12.6090   -4.4900    0.0000 C   0  0
   12.6090   -5.3140    0.0000 C   0  0
   11.8940   -5.7270    0.0000 C   0  0
   11.1800   -5.3140    0.0000 C   0  0
   10.4650   -5.7270    0.0000 C   0  0
    9.7510   -5.3140    0.0000 C   0  0
    9.7510   -4.4900    0.0000 C   0  0
    9.0360   -4.0770    0.0000 C   0  0
    9.0360   -3.2520    0.0000 C   0  0
    9.7510   -2.8400    0.0000 C   0  0
    9.7510   -2.0140    0.0000 C   0  0
   10.4650   -1.6020    0.0000 C   0  0
   11.1800   -2.0140    0.0000 C   0  0
   11.8940   -1.6020    0.0000 C   0  0
   12.6090   -2.0140    0.0000 C   0  0
   12.6090   -2.8400    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07583

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14268

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.7550   -5.5710    0.0000 O   0  0
   15.0410   -5.9840    0.0000 C   0  0
   14.3260   -5.5710    0.0000 C   0  0  2  0  0  0
   14.3260   -4.7460    0.0000 C   0  0
   13.6120   -4.3340    0.0000 O   0  0
   13.6120   -5.9840    0.0000 O   0  0
   17.8980   -4.3340    0.0000 C   0  0
   17.1840   -4.7460    0.0000 C   0  0
   16.4700   -4.3340    0.0000 C   0  0
   16.4700   -3.5090    0.0000 C   0  0
   17.1840   -3.0960    0.0000 C   0  0
   17.1840   -2.2710    0.0000 C   0  0
   17.8980   -1.8590    0.0000 C   0  0
   18.6130   -2.2710    0.0000 C   0  0
   19.3270   -1.8590    0.0000 C   0  0
   20.0420   -2.2710    0.0000 C   0  0
   20.0420   -3.0960    0.0000 C   0  0
   20.7560   -3.5090    0.0000 C   0  0
   20.7560   -4.3340    0.0000 C   0  0
   20.0420   -4.7460    0.0000 C   0  0
   20.0420   -5.5710    0.0000 C   0  0
   19.3270   -5.9840    0.0000 C   0  0
   18.6130   -5.5710    0.0000 C   0  0
   17.8980   -5.9840    0.0000 C   0  0
   17.1840   -5.5710    0.0000 C   0  0
   16.4700   -5.9840    0.0000 C   0  0
   16.4700   -6.8090    0.0000 O   0  0
   10.0390   -7.2210    0.0000 C   0  0
   10.7540   -6.8090    0.0000 C   0  0
   11.4680   -7.2210    0.0000 C   0  0
   11.4680   -8.0460    0.0000 C   0  0
   10.7540   -8.4590    0.0000 C   0  0
   10.7540   -9.2840    0.0000 C   0  0
   10.0390   -9.6960    0.0000 C   0  0
    9.3250   -9.2840    0.0000 C   0  0
    8.6100   -9.6960    0.0000 C   0  0
    7.8960   -9.2840    0.0000 C   0  0
    7.8960   -8.4590    0.0000 C   0  0
    7.1810   -8.0460    0.0000 C   0  0
    7.1810   -7.2210    0.0000 C   0  0
    7.8960   -6.8090    0.0000 C   0  0
    7.8960   -5.9840    0.0000 C   0  0
    8.6100   -5.5710    0.0000 C   0  0
    9.3250   -5.9840    0.0000 C   0  0
   10.0390   -5.5710    0.0000 C   0  0
   10.7540   -5.9840    0.0000 C   0  0
   11.4680   -5.5710    0.0000 C   0  0
   12.1830   -5.9840    0.0000 C   0  0
   12.8970   -5.5710    0.0000 C   0  0
   12.8970   -4.7460    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010280

> <Source_Id>
HMDB07584
LMGL02010280

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14269

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.5640   -2.0620    0.0000 O   0  0
   14.8490   -1.6500    0.0000 C   0  0
   14.1350   -2.0620    0.0000 C   0  0  2  0  0  0
   14.1350   -2.8880    0.0000 C   0  0
   13.4200   -3.3000    0.0000 O   0  0
   13.4200   -1.6500    0.0000 O   0  0
   14.1350    2.8880    0.0000 C   0  0
   14.1350    2.0620    0.0000 C   0  0
   14.8490    1.6500    0.0000 C   0  0
   14.8490    0.8250    0.0000 C   0  0
   14.1350    0.4120    0.0000 C   0  0
   14.1350   -0.4120    0.0000 C   0  0
   14.8490   -0.8250    0.0000 C   0  0
   15.5640   -0.4120    0.0000 C   0  0
   15.5640    0.4120    0.0000 C   0  0
   16.2780    0.8250    0.0000 C   0  0
   16.9920    0.4120    0.0000 C   0  0
   17.7070    0.8250    0.0000 C   0  0
   18.4220    0.4120    0.0000 C   0  0
   18.4220   -0.4120    0.0000 C   0  0
   19.1360   -0.8250    0.0000 C   0  0
   19.1360   -1.6500    0.0000 C   0  0
   18.4220   -2.0620    0.0000 C   0  0
   17.7070   -1.6500    0.0000 C   0  0
   16.9920   -2.0620    0.0000 C   0  0
   16.2780   -1.6500    0.0000 C   0  0
   16.2780   -0.8250    0.0000 O   0  0
   14.1350   -7.8380    0.0000 C   0  0
   14.1350   -7.0120    0.0000 C   0  0
   13.4200   -6.6000    0.0000 C   0  0
   13.4200   -5.7750    0.0000 C   0  0
   14.1350   -5.3620    0.0000 C   0  0
   14.1350   -4.5380    0.0000 C   0  0
   13.4200   -4.1250    0.0000 C   0  0
   12.7060   -4.5380    0.0000 C   0  0
   12.7060   -5.3620    0.0000 C   0  0
   11.9910   -5.7750    0.0000 C   0  0
   11.2770   -5.3620    0.0000 C   0  0
   10.5620   -5.7750    0.0000 C   0  0
    9.8480   -5.3620    0.0000 C   0  0
    9.8480   -4.5380    0.0000 C   0  0
    9.1330   -4.1250    0.0000 C   0  0
    9.1330   -3.3000    0.0000 C   0  0
    9.8480   -2.8880    0.0000 C   0  0
    9.8480   -2.0620    0.0000 C   0  0
   10.5620   -1.6500    0.0000 C   0  0
   11.2770   -2.0620    0.0000 C   0  0
   11.9910   -1.6500    0.0000 C   0  0
   12.7060   -2.0620    0.0000 C   0  0
   12.7060   -2.8880    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010286

> <Source_Id>
HMDB07585
LMGL02010286

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14270

> <Molecular_Formula>
C45H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.491025

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   19.5070    2.3850    0.0000 O   0  0
   18.7920    2.7980    0.0000 C   0  0
   18.0780    2.3850    0.0000 C   0  0  2  0  0  0
   18.0780    1.5600    0.0000 C   0  0
   17.3630    1.1480    0.0000 O   0  0
   17.3630    2.7980    0.0000 O   0  0
   18.0780    7.3350    0.0000 C   0  0
   18.0780    6.5100    0.0000 C   0  0
   18.7920    6.0980    0.0000 C   0  0
   18.7920    5.2730    0.0000 C   0  0
   18.0780    4.8600    0.0000 C   0  0
   18.0780    4.0350    0.0000 C   0  0
   18.7920    3.6230    0.0000 C   0  0
   19.5070    4.0350    0.0000 C   0  0
   19.5070    4.8600    0.0000 C   0  0
   20.2210    5.2730    0.0000 C   0  0
   20.9360    4.8600    0.0000 C   0  0
   21.6500    5.2730    0.0000 C   0  0
   22.3640    4.8600    0.0000 C   0  0
   22.3640    4.0350    0.0000 C   0  0
   23.0790    3.6230    0.0000 C   0  0
   23.0790    2.7980    0.0000 C   0  0
   22.3640    2.3850    0.0000 C   0  0
   21.6500    2.7980    0.0000 C   0  0
   20.9360    2.3850    0.0000 C   0  0
   20.2210    2.7980    0.0000 C   0  0
   20.2210    3.6230    0.0000 O   0  0
    0.2160    2.7980    0.0000 C   0  0
    0.9300    2.3850    0.0000 C   0  0
    1.6450    2.7980    0.0000 C   0  0
    2.3590    2.3850    0.0000 C   0  0
    3.0740    2.7980    0.0000 C   0  0
    3.7880    2.3850    0.0000 C   0  0
    4.5030    2.7980    0.0000 C   0  0
    5.2170    2.3850    0.0000 C   0  0
    5.9320    2.7980    0.0000 C   0  0
    6.6460    2.3850    0.0000 C   0  0
    7.3610    2.7980    0.0000 C   0  0
    8.0750    2.3850    0.0000 C   0  0
    8.7900    2.7980    0.0000 C   0  0
    9.5040    2.3850    0.0000 C   0  0
   10.2180    2.7980    0.0000 C   0  0
   10.9330    2.3850    0.0000 C   0  0
   11.6470    2.7980    0.0000 C   0  0
   12.3620    2.3850    0.0000 C   0  0
   13.0760    2.7980    0.0000 C   0  0
   13.7910    2.3850    0.0000 C   0  0
   14.5050    2.7980    0.0000 C   0  0
   15.2200    2.3850    0.0000 C   0  0
   15.9340    2.7980    0.0000 C   0  0
   16.6490    2.3850    0.0000 C   0  0
   16.6490    1.5600    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/24:0/0:0)

> <Source_Id>
HMDB07586

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14271

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.7560   -7.7200    0.0000 O   0  0
   17.0410   -8.1320    0.0000 C   0  0
   16.3270   -7.7200    0.0000 C   0  0  2  0  0  0
   16.3270   -6.8950    0.0000 C   0  0
   15.6120   -6.4820    0.0000 O   0  0
   15.6120   -8.1320    0.0000 O   0  0
   19.8990   -6.4820    0.0000 C   0  0
   19.1840   -6.8950    0.0000 C   0  0
   18.4700   -6.4820    0.0000 C   0  0
   18.4700   -5.6570    0.0000 C   0  0
   19.1840   -5.2450    0.0000 C   0  0
   19.1840   -4.4200    0.0000 C   0  0
   19.8990   -4.0070    0.0000 C   0  0
   20.6130   -4.4200    0.0000 C   0  0
   21.3280   -4.0070    0.0000 C   0  0
   22.0420   -4.4200    0.0000 C   0  0
   22.0420   -5.2450    0.0000 C   0  0
   22.7570   -5.6570    0.0000 C   0  0
   22.7570   -6.4820    0.0000 C   0  0
   22.0420   -6.8950    0.0000 C   0  0
   22.0420   -7.7200    0.0000 C   0  0
   21.3280   -8.1320    0.0000 C   0  0
   20.6130   -7.7200    0.0000 C   0  0
   19.8990   -8.1320    0.0000 C   0  0
   19.1840   -7.7200    0.0000 C   0  0
   18.4700   -8.1320    0.0000 C   0  0
   18.4700   -8.9570    0.0000 O   0  0
    7.0380  -13.0820    0.0000 C   0  0
    6.3240  -12.6700    0.0000 C   0  0
    6.3240  -11.8450    0.0000 C   0  0
    5.6100  -11.4320    0.0000 C   0  0
    5.6100  -10.6070    0.0000 C   0  0
    4.8950  -10.1950    0.0000 C   0  0
    4.8950   -9.3700    0.0000 C   0  0
    4.1800   -8.9570    0.0000 C   0  0
    4.1800   -8.1320    0.0000 C   0  0
    4.8950   -7.7200    0.0000 C   0  0
    5.6100   -8.1320    0.0000 C   0  0
    6.3240   -7.7200    0.0000 C   0  0
    7.0380   -8.1320    0.0000 C   0  0
    7.7530   -7.7200    0.0000 C   0  0
    8.4670   -8.1320    0.0000 C   0  0
    9.1820   -7.7200    0.0000 C   0  0
    9.8960   -8.1320    0.0000 C   0  0
   10.6110   -7.7200    0.0000 C   0  0
   11.3250   -8.1320    0.0000 C   0  0
   12.0400   -7.7200    0.0000 C   0  0
   12.7540   -8.1320    0.0000 C   0  0
   13.4690   -7.7200    0.0000 C   0  0
   14.1830   -8.1320    0.0000 C   0  0
   14.8980   -7.7200    0.0000 C   0  0
   14.8980   -6.8950    0.0000 O   0  0
  1  2  1  0
  1 26  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07587

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14272

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   42.2020  -10.8620    0.0000 C   0  0
   42.2020  -11.6870    0.0000 C   0  0  1  0  0  0
   41.4880  -12.0990    0.0000 C   0  0
   42.9170  -10.4490    0.0000 O   0  0
   40.7730  -11.6870    0.0000 O   0  0
   42.9170  -12.0990    0.0000 O   0  0
   25.0550  -11.6870    0.0000 C   0  0
   25.7690  -12.0990    0.0000 C   0  0
   26.4840  -11.6870    0.0000 C   0  0
   27.1980  -12.0990    0.0000 C   0  0
   27.9130  -11.6870    0.0000 C   0  0
   28.6270  -12.0990    0.0000 C   0  0
   29.3420  -11.6870    0.0000 C   0  0
   30.0560  -12.0990    0.0000 C   0  0
   30.7710  -11.6870    0.0000 C   0  0
   31.4850  -12.0990    0.0000 C   0  0
   32.2000  -11.6870    0.0000 C   0  0
   32.9140  -12.0990    0.0000 C   0  0
   33.6280  -11.6870    0.0000 C   0  0
   34.3430  -12.0990    0.0000 C   0  0
   35.0570  -11.6870    0.0000 C   0  0
   35.7720  -12.0990    0.0000 C   0  0
   36.4860  -11.6870    0.0000 C   0  0
   37.2010  -12.0990    0.0000 C   0  0
   37.9150  -11.6870    0.0000 C   0  0
   38.6300  -12.0990    0.0000 C   0  0
   39.3440  -11.6870    0.0000 C   0  0
   40.0590  -12.0990    0.0000 C   0  0
   40.0590  -12.9240    0.0000 O   0  0
   52.9190  -12.0990    0.0000 C   0  0
   52.2050  -11.6870    0.0000 C   0  0
   51.4900  -12.0990    0.0000 C   0  0
   50.7760  -11.6870    0.0000 C   0  0
   50.0610  -12.0990    0.0000 C   0  0
   49.3470  -11.6870    0.0000 C   0  0
   48.6320  -12.0990    0.0000 C   0  0
   47.9180  -11.6870    0.0000 C   0  0
   47.2030  -12.0990    0.0000 C   0  0
   46.4890  -11.6870    0.0000 C   0  0
   45.7740  -12.0990    0.0000 C   0  0
   45.0600  -11.6870    0.0000 C   0  0
   44.3460  -12.0990    0.0000 C   0  0
   43.6310  -11.6870    0.0000 C   0  0
   43.6310  -10.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:0/14:0/0:0)

> <Source_Id>
HMDB07588

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14273

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   41.9840    1.2760    0.0000 C   0  0
   41.9840    2.1010    0.0000 C   0  0  1  0  0  0
   41.2690    2.5130    0.0000 C   0  0
   42.6980    0.8630    0.0000 O   0  0
   40.5550    2.1010    0.0000 O   0  0
   42.6980    2.5130    0.0000 O   0  0
   24.8360    2.1010    0.0000 C   0  0
   25.5510    2.5130    0.0000 C   0  0
   26.2650    2.1010    0.0000 C   0  0
   26.9800    2.5130    0.0000 C   0  0
   27.6940    2.1010    0.0000 C   0  0
   28.4090    2.5130    0.0000 C   0  0
   29.1230    2.1010    0.0000 C   0  0
   29.8380    2.5130    0.0000 C   0  0
   30.5520    2.1010    0.0000 C   0  0
   31.2660    2.5130    0.0000 C   0  0
   31.9810    2.1010    0.0000 C   0  0
   32.6950    2.5130    0.0000 C   0  0
   33.4100    2.1010    0.0000 C   0  0
   34.1240    2.5130    0.0000 C   0  0
   34.8390    2.1010    0.0000 C   0  0
   35.5530    2.5130    0.0000 C   0  0
   36.2680    2.1010    0.0000 C   0  0
   36.9820    2.5130    0.0000 C   0  0
   37.6970    2.1010    0.0000 C   0  0
   38.4110    2.5130    0.0000 C   0  0
   39.1260    2.1010    0.0000 C   0  0
   39.8400    2.5130    0.0000 C   0  0
   39.8400    3.3380    0.0000 O   0  0
   48.4140    4.9880    0.0000 C   0  0
   49.1280    4.5760    0.0000 C   0  0
   49.1280    3.7510    0.0000 C   0  0
   49.8430    3.3380    0.0000 C   0  0
   49.8430    2.5130    0.0000 C   0  0
   49.1280    2.1010    0.0000 C   0  0
   48.4140    2.5130    0.0000 C   0  0
   47.6990    2.1010    0.0000 C   0  0
   46.9850    2.5130    0.0000 C   0  0
   46.2700    2.1010    0.0000 C   0  0
   45.5560    2.5130    0.0000 C   0  0
   44.8410    2.1010    0.0000 C   0  0
   44.1270    2.5130    0.0000 C   0  0
   43.4120    2.1010    0.0000 C   0  0
   43.4120    1.2760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07589

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14274

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   42.4300    1.3850    0.0000 C   0  0
   42.4300    2.2100    0.0000 C   0  0  1  0  0  0
   41.7150    2.6220    0.0000 C   0  0
   43.1440    0.9720    0.0000 O   0  0
   41.0010    2.2100    0.0000 O   0  0
   43.1440    2.6220    0.0000 O   0  0
   25.2830    2.2100    0.0000 C   0  0
   25.9970    2.6220    0.0000 C   0  0
   26.7120    2.2100    0.0000 C   0  0
   27.4260    2.6220    0.0000 C   0  0
   28.1400    2.2100    0.0000 C   0  0
   28.8550    2.6220    0.0000 C   0  0
   29.5690    2.2100    0.0000 C   0  0
   30.2840    2.6220    0.0000 C   0  0
   30.9980    2.2100    0.0000 C   0  0
   31.7130    2.6220    0.0000 C   0  0
   32.4270    2.2100    0.0000 C   0  0
   33.1420    2.6220    0.0000 C   0  0
   33.8560    2.2100    0.0000 C   0  0
   34.5710    2.6220    0.0000 C   0  0
   35.2850    2.2100    0.0000 C   0  0
   36.0000    2.6220    0.0000 C   0  0
   36.7140    2.2100    0.0000 C   0  0
   37.4290    2.6220    0.0000 C   0  0
   38.1430    2.2100    0.0000 C   0  0
   38.8580    2.6220    0.0000 C   0  0
   39.5720    2.2100    0.0000 C   0  0
   40.2860    2.6220    0.0000 C   0  0
   40.2860    3.4470    0.0000 O   0  0
   53.8610    2.2100    0.0000 C   0  0
   53.1470    2.6220    0.0000 C   0  0
   52.4320    2.2100    0.0000 C   0  0
   51.7180    2.6220    0.0000 C   0  0
   51.0040    2.2100    0.0000 C   0  0
   50.2890    2.6220    0.0000 C   0  0
   49.5750    2.2100    0.0000 C   0  0
   48.8600    2.6220    0.0000 C   0  0
   48.1460    2.2100    0.0000 C   0  0
   47.4310    2.6220    0.0000 C   0  0
   46.7170    2.2100    0.0000 C   0  0
   46.0020    2.6220    0.0000 C   0  0
   45.2880    2.2100    0.0000 C   0  0
   44.5730    2.6220    0.0000 C   0  0
   43.8590    2.2100    0.0000 C   0  0
   43.8590    1.3850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:0/15:0/0:0)

> <Source_Id>
HMDB07590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14275

> <Molecular_Formula>
C40H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   41.0440  -10.1760    0.0000 C   0  0
   41.0440  -11.0000    0.0000 C   0  0  1  0  0  0
   40.3300  -11.4130    0.0000 C   0  0
   41.7590   -9.7630    0.0000 O   0  0
   39.6150  -11.0000    0.0000 O   0  0
   41.7590  -11.4130    0.0000 O   0  0
   23.8970  -11.0000    0.0000 C   0  0
   24.6120  -11.4130    0.0000 C   0  0
   25.3260  -11.0000    0.0000 C   0  0
   26.0400  -11.4130    0.0000 C   0  0
   26.7550  -11.0000    0.0000 C   0  0
   27.4690  -11.4130    0.0000 C   0  0
   28.1840  -11.0000    0.0000 C   0  0
   28.8980  -11.4130    0.0000 C   0  0
   29.6130  -11.0000    0.0000 C   0  0
   30.3270  -11.4130    0.0000 C   0  0
   31.0420  -11.0000    0.0000 C   0  0
   31.7560  -11.4130    0.0000 C   0  0
   32.4710  -11.0000    0.0000 C   0  0
   33.1850  -11.4130    0.0000 C   0  0
   33.9000  -11.0000    0.0000 C   0  0
   34.6140  -11.4130    0.0000 C   0  0
   35.3290  -11.0000    0.0000 C   0  0
   36.0430  -11.4130    0.0000 C   0  0
   36.7580  -11.0000    0.0000 C   0  0
   37.4720  -11.4130    0.0000 C   0  0
   38.1860  -11.0000    0.0000 C   0  0
   38.9010  -11.4130    0.0000 C   0  0
   38.9010  -12.2380    0.0000 O   0  0
   53.1900  -11.4130    0.0000 C   0  0
   52.4760  -11.0000    0.0000 C   0  0
   51.7610  -11.4130    0.0000 C   0  0
   51.0470  -11.0000    0.0000 C   0  0
   50.3320  -11.4130    0.0000 C   0  0
   49.6180  -11.0000    0.0000 C   0  0
   48.9040  -11.4130    0.0000 C   0  0
   48.1890  -11.0000    0.0000 C   0  0
   47.4750  -11.4130    0.0000 C   0  0
   46.7600  -11.0000    0.0000 C   0  0
   46.0460  -11.4130    0.0000 C   0  0
   45.3310  -11.0000    0.0000 C   0  0
   44.6170  -11.4130    0.0000 C   0  0
   43.9020  -11.0000    0.0000 C   0  0
   43.1880  -11.4130    0.0000 C   0  0
   42.4730  -11.0000    0.0000 C   0  0
   42.4730  -10.1760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:0/16:0/0:0)

> <Source_Id>
HMDB07591

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
14276

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   42.0310    1.5710    0.0000 C   0  0
   42.0310    2.3960    0.0000 C   0  0  1  0  0  0
   41.3160    2.8090    0.0000 C   0  0
   42.7450    1.1590    0.0000 O   0  0
   40.6020    2.3960    0.0000 O   0  0
   42.7450    2.8090    0.0000 O   0  0
   24.8840    2.3960    0.0000 C   0  0
   25.5980    2.8090    0.0000 C   0  0
   26.3120    2.3960    0.0000 C   0  0
   27.0270    2.8090    0.0000 C   0  0
   27.7420    2.3960    0.0000 C   0  0
   28.4560    2.8090    0.0000 C   0  0
   29.1700    2.3960    0.0000 C   0  0
   29.8850    2.8090    0.0000 C   0  0
   30.5990    2.3960    0.0000 C   0  0
   31.3140    2.8090    0.0000 C   0  0
   32.0280    2.3960    0.0000 C   0  0
   32.7430    2.8090    0.0000 C   0  0
   33.4570    2.3960    0.0000 C   0  0
   34.1720    2.8090    0.0000 C   0  0
   34.8860    2.3960    0.0000 C   0  0
   35.6010    2.8090    0.0000 C   0  0
   36.3150    2.3960    0.0000 C   0  0
   37.0300    2.8090    0.0000 C   0  0
   37.7440    2.3960    0.0000 C   0  0
   38.4580    2.8090    0.0000 C   0  0
   39.1730    2.3960    0.0000 C   0  0
   39.8880    2.8090    0.0000 C   0  0
   39.8880    3.6340    0.0000 O   0  0
   47.7470    6.5210    0.0000 C   0  0
   48.4610    6.1090    0.0000 C   0  0
   48.4610    5.2840    0.0000 C   0  0
   49.1760    4.8710    0.0000 C   0  0
   49.1760    4.0460    0.0000 C   0  0
   49.8900    3.6340    0.0000 C   0  0
   49.8900    2.8090    0.0000 C   0  0
   49.1760    2.3960    0.0000 C   0  0
   48.4610    2.8090    0.0000 C   0  0
   47.7470    2.3960    0.0000 C   0  0
   47.0320    2.8090    0.0000 C   0  0
   46.3180    2.3960    0.0000 C   0  0
   45.6030    2.8090    0.0000 C   0  0
   44.8890    2.3960    0.0000 C   0  0
   44.1740    2.8090    0.0000 C   0  0
   43.4600    2.3960    0.0000 C   0  0
   43.4600    1.5710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:0/16:1(9Z)/0:0)

> <Source_Id>
HMDB07592

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14277

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   41.3350  -10.5210    0.0000 C   0  0
   41.3350  -11.3460    0.0000 C   0  0  1  0  0  0
   40.6210  -11.7590    0.0000 C   0  0
   42.0500  -10.1090    0.0000 O   0  0
   39.9060  -11.3460    0.0000 O   0  0
   42.0500  -11.7590    0.0000 O   0  0
   24.1880  -11.3460    0.0000 C   0  0
   24.9020  -11.7590    0.0000 C   0  0
   25.6170  -11.3460    0.0000 C   0  0
   26.3310  -11.7590    0.0000 C   0  0
   27.0460  -11.3460    0.0000 C   0  0
   27.7600  -11.7590    0.0000 C   0  0
   28.4750  -11.3460    0.0000 C   0  0
   29.1890  -11.7590    0.0000 C   0  0
   29.9040  -11.3460    0.0000 C   0  0
   30.6180  -11.7590    0.0000 C   0  0
   31.3330  -11.3460    0.0000 C   0  0
   32.0470  -11.7590    0.0000 C   0  0
   32.7610  -11.3460    0.0000 C   0  0
   33.4760  -11.7590    0.0000 C   0  0
   34.1900  -11.3460    0.0000 C   0  0
   34.9050  -11.7590    0.0000 C   0  0
   35.6190  -11.3460    0.0000 C   0  0
   36.3340  -11.7590    0.0000 C   0  0
   37.0480  -11.3460    0.0000 C   0  0
   37.7630  -11.7590    0.0000 C   0  0
   38.4770  -11.3460    0.0000 C   0  0
   39.1920  -11.7590    0.0000 C   0  0
   39.1920  -12.5840    0.0000 O   0  0
   54.9100  -11.7590    0.0000 C   0  0
   54.1960  -11.3460    0.0000 C   0  0
   53.4810  -11.7590    0.0000 C   0  0
   52.7670  -11.3460    0.0000 C   0  0
   52.0520  -11.7590    0.0000 C   0  0
   51.3380  -11.3460    0.0000 C   0  0
   50.6230  -11.7590    0.0000 C   0  0
   49.9090  -11.3460    0.0000 C   0  0
   49.1940  -11.7590    0.0000 C   0  0
   48.4800  -11.3460    0.0000 C   0  0
   47.7650  -11.7590    0.0000 C   0  0
   47.0510  -11.3460    0.0000 C   0  0
   46.3360  -11.7590    0.0000 C   0  0
   45.6220  -11.3460    0.0000 C   0  0
   44.9080  -11.7590    0.0000 C   0  0
   44.1930  -11.3460    0.0000 C   0  0
   43.4790  -11.7590    0.0000 C   0  0
   42.7640  -11.3460    0.0000 C   0  0
   42.7640  -10.5210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:0/0:0)

> <Source_Id>
HMDB07593

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
14278

> <Molecular_Formula>
C43H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   42.3440    1.8580    0.0000 C   0  0
   42.3440    2.6830    0.0000 C   0  0  1  0  0  0
   41.6300    3.0950    0.0000 C   0  0
   43.0590    1.4450    0.0000 O   0  0
   40.9150    2.6830    0.0000 O   0  0
   43.0590    3.0950    0.0000 O   0  0
   25.1970    2.6830    0.0000 C   0  0
   25.9120    3.0950    0.0000 C   0  0
   26.6260    2.6830    0.0000 C   0  0
   27.3400    3.0950    0.0000 C   0  0
   28.0550    2.6830    0.0000 C   0  0
   28.7690    3.0950    0.0000 C   0  0
   29.4840    2.6830    0.0000 C   0  0
   30.1980    3.0950    0.0000 C   0  0
   30.9130    2.6830    0.0000 C   0  0
   31.6270    3.0950    0.0000 C   0  0
   32.3420    2.6830    0.0000 C   0  0
   33.0560    3.0950    0.0000 C   0  0
   33.7710    2.6830    0.0000 C   0  0
   34.4850    3.0950    0.0000 C   0  0
   35.2000    2.6830    0.0000 C   0  0
   35.9140    3.0950    0.0000 C   0  0
   36.6280    2.6830    0.0000 C   0  0
   37.3430    3.0950    0.0000 C   0  0
   38.0580    2.6830    0.0000 C   0  0
   38.7720    3.0950    0.0000 C   0  0
   39.4860    2.6830    0.0000 C   0  0
   40.2010    3.0950    0.0000 C   0  0
   40.2010    3.9200    0.0000 O   0  0
   49.4890    6.8080    0.0000 C   0  0
   50.2040    6.3950    0.0000 C   0  0
   50.2040    5.5700    0.0000 C   0  0
   50.9180    5.1580    0.0000 C   0  0
   50.9180    4.3330    0.0000 C   0  0
   51.6320    3.9200    0.0000 C   0  0
   51.6320    3.0950    0.0000 C   0  0
   50.9180    2.6830    0.0000 C   0  0
   50.2040    3.0950    0.0000 C   0  0
   49.4890    2.6830    0.0000 C   0  0
   48.7740    3.0950    0.0000 C   0  0
   48.0600    2.6830    0.0000 C   0  0
   47.3460    3.0950    0.0000 C   0  0
   46.6310    2.6830    0.0000 C   0  0
   45.9170    3.0950    0.0000 C   0  0
   45.2020    2.6830    0.0000 C   0  0
   44.4880    3.0950    0.0000 C   0  0
   43.7730    2.6830    0.0000 C   0  0
   43.7730    1.8580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:1(11Z)/0:0)

> <Source_Id>
HMDB07594

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14279

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   41.9660    1.8720    0.0000 C   0  0
   41.9660    2.6970    0.0000 C   0  0  1  0  0  0
   41.2510    3.1100    0.0000 C   0  0
   42.6800    1.4600    0.0000 O   0  0
   40.5360    2.6970    0.0000 O   0  0
   42.6800    3.1100    0.0000 O   0  0
   24.8180    2.6970    0.0000 C   0  0
   25.5330    3.1100    0.0000 C   0  0
   26.2470    2.6970    0.0000 C   0  0
   26.9620    3.1100    0.0000 C   0  0
   27.6760    2.6970    0.0000 C   0  0
   28.3900    3.1100    0.0000 C   0  0
   29.1050    2.6970    0.0000 C   0  0
   29.8200    3.1100    0.0000 C   0  0
   30.5340    2.6970    0.0000 C   0  0
   31.2480    3.1100    0.0000 C   0  0
   31.9630    2.6970    0.0000 C   0  0
   32.6770    3.1100    0.0000 C   0  0
   33.3920    2.6970    0.0000 C   0  0
   34.1060    3.1100    0.0000 C   0  0
   34.8210    2.6970    0.0000 C   0  0
   35.5350    3.1100    0.0000 C   0  0
   36.2500    2.6970    0.0000 C   0  0
   36.9640    3.1100    0.0000 C   0  0
   37.6790    2.6970    0.0000 C   0  0
   38.3930    3.1100    0.0000 C   0  0
   39.1080    2.6970    0.0000 C   0  0
   39.8220    3.1100    0.0000 C   0  0
   39.8220    3.9350    0.0000 O   0  0
   46.9670    8.0600    0.0000 C   0  0
   47.6810    7.6470    0.0000 C   0  0
   47.6810    6.8220    0.0000 C   0  0
   48.3960    6.4100    0.0000 C   0  0
   48.3960    5.5850    0.0000 C   0  0
   49.1100    5.1720    0.0000 C   0  0
   49.1100    4.3470    0.0000 C   0  0
   49.8250    3.9350    0.0000 C   0  0
   49.8250    3.1100    0.0000 C   0  0
   49.1100    2.6970    0.0000 C   0  0
   48.3960    3.1100    0.0000 C   0  0
   47.6810    2.6970    0.0000 C   0  0
   46.9670    3.1100    0.0000 C   0  0
   46.2520    2.6970    0.0000 C   0  0
   45.5380    3.1100    0.0000 C   0  0
   44.8230    2.6970    0.0000 C   0  0
   44.1090    3.1100    0.0000 C   0  0
   43.3940    2.6970    0.0000 C   0  0
   43.3940    1.8720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:1(9Z)/0:0)

> <Source_Id>
HMDB07595

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14280

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   42.1420    1.7990    0.0000 C   0  0
   42.1420    2.6240    0.0000 C   0  0  1  0  0  0
   41.4280    3.0370    0.0000 C   0  0
   42.8570    1.3870    0.0000 O   0  0
   40.7130    2.6240    0.0000 O   0  0
   42.8570    3.0370    0.0000 O   0  0
   24.9950    2.6240    0.0000 C   0  0
   25.7090    3.0370    0.0000 C   0  0
   26.4240    2.6240    0.0000 C   0  0
   27.1380    3.0370    0.0000 C   0  0
   27.8530    2.6240    0.0000 C   0  0
   28.5670    3.0370    0.0000 C   0  0
   29.2820    2.6240    0.0000 C   0  0
   29.9960    3.0370    0.0000 C   0  0
   30.7110    2.6240    0.0000 C   0  0
   31.4250    3.0370    0.0000 C   0  0
   32.1400    2.6240    0.0000 C   0  0
   32.8540    3.0370    0.0000 C   0  0
   33.5690    2.6240    0.0000 C   0  0
   34.2830    3.0370    0.0000 C   0  0
   34.9980    2.6240    0.0000 C   0  0
   35.7120    3.0370    0.0000 C   0  0
   36.4260    2.6240    0.0000 C   0  0
   37.1410    3.0370    0.0000 C   0  0
   37.8550    2.6240    0.0000 C   0  0
   38.5700    3.0370    0.0000 C   0  0
   39.2840    2.6240    0.0000 C   0  0
   39.9990    3.0370    0.0000 C   0  0
   39.9990    3.8620    0.0000 O   0  0
   47.1440    5.5120    0.0000 C   0  0
   47.8580    5.0990    0.0000 C   0  0
   48.5720    5.5120    0.0000 C   0  0
   49.2870    5.0990    0.0000 C   0  0
   50.0010    5.5120    0.0000 C   0  0
   50.7160    5.0990    0.0000 C   0  0
   50.7160    4.2740    0.0000 C   0  0
   50.0010    3.8620    0.0000 C   0  0
   50.0010    3.0370    0.0000 C   0  0
   49.2870    2.6240    0.0000 C   0  0
   48.5720    3.0370    0.0000 C   0  0
   47.8580    2.6240    0.0000 C   0  0
   47.1440    3.0370    0.0000 C   0  0
   46.4290    2.6240    0.0000 C   0  0
   45.7150    3.0370    0.0000 C   0  0
   45.0000    2.6240    0.0000 C   0  0
   44.2860    3.0370    0.0000 C   0  0
   43.5710    2.6240    0.0000 C   0  0
   43.5710    1.7990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07596

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14281

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.6030   -9.4780    0.0000 C   0  0
   40.6030  -10.3030    0.0000 C   0  0  1  0  0  0
   39.8880  -10.7150    0.0000 C   0  0
   41.3170   -9.0650    0.0000 O   0  0
   39.1740  -10.3030    0.0000 O   0  0
   41.3170  -10.7150    0.0000 O   0  0
   23.4560  -10.3030    0.0000 C   0  0
   24.1700  -10.7150    0.0000 C   0  0
   24.8840  -10.3030    0.0000 C   0  0
   25.5990  -10.7150    0.0000 C   0  0
   26.3130  -10.3030    0.0000 C   0  0
   27.0280  -10.7150    0.0000 C   0  0
   27.7420  -10.3030    0.0000 C   0  0
   28.4570  -10.7150    0.0000 C   0  0
   29.1710  -10.3030    0.0000 C   0  0
   29.8860  -10.7150    0.0000 C   0  0
   30.6000  -10.3030    0.0000 C   0  0
   31.3150  -10.7150    0.0000 C   0  0
   32.0290  -10.3030    0.0000 C   0  0
   32.7440  -10.7150    0.0000 C   0  0
   33.4580  -10.3030    0.0000 C   0  0
   34.1720  -10.7150    0.0000 C   0  0
   34.8870  -10.3030    0.0000 C   0  0
   35.6020  -10.7150    0.0000 C   0  0
   36.3160  -10.3030    0.0000 C   0  0
   37.0300  -10.7150    0.0000 C   0  0
   37.7450  -10.3030    0.0000 C   0  0
   38.4590  -10.7150    0.0000 C   0  0
   38.4590  -11.5400    0.0000 O   0  0
   43.4610   -9.4780    0.0000 C   0  0
   44.1750   -9.0650    0.0000 C   0  0
   44.1750   -8.2400    0.0000 C   0  0
   44.8900   -7.8280    0.0000 C   0  0
   44.8900   -7.0030    0.0000 C   0  0
   45.6040   -6.5900    0.0000 C   0  0
   46.3180   -7.0030    0.0000 C   0  0
   46.3180   -7.8280    0.0000 C   0  0
   47.0330   -8.2400    0.0000 C   0  0
   47.0330   -9.0650    0.0000 C   0  0
   46.3180   -9.4780    0.0000 C   0  0
   46.3180  -10.3030    0.0000 C   0  0
   45.6040  -10.7150    0.0000 C   0  0
   44.8900  -10.3030    0.0000 C   0  0
   44.1750  -10.7150    0.0000 C   0  0
   43.4610  -10.3030    0.0000 C   0  0
   42.7460  -10.7150    0.0000 C   0  0
   42.0320  -10.3030    0.0000 C   0  0
   42.0320   -9.4780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07597

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14282

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   42.1420    1.9080    0.0000 C   0  0
   42.1420    2.7320    0.0000 C   0  0  1  0  0  0
   41.4280    3.1450    0.0000 C   0  0
   42.8570    1.4950    0.0000 O   0  0
   40.7130    2.7320    0.0000 O   0  0
   42.8570    3.1450    0.0000 O   0  0
   24.9950    2.7320    0.0000 C   0  0
   25.7090    3.1450    0.0000 C   0  0
   26.4240    2.7320    0.0000 C   0  0
   27.1380    3.1450    0.0000 C   0  0
   27.8530    2.7320    0.0000 C   0  0
   28.5670    3.1450    0.0000 C   0  0
   29.2820    2.7320    0.0000 C   0  0
   29.9960    3.1450    0.0000 C   0  0
   30.7110    2.7320    0.0000 C   0  0
   31.4250    3.1450    0.0000 C   0  0
   32.1400    2.7320    0.0000 C   0  0
   32.8540    3.1450    0.0000 C   0  0
   33.5690    2.7320    0.0000 C   0  0
   34.2830    3.1450    0.0000 C   0  0
   34.9980    2.7320    0.0000 C   0  0
   35.7120    3.1450    0.0000 C   0  0
   36.4260    2.7320    0.0000 C   0  0
   37.1410    3.1450    0.0000 C   0  0
   37.8550    2.7320    0.0000 C   0  0
   38.5700    3.1450    0.0000 C   0  0
   39.2840    2.7320    0.0000 C   0  0
   39.9990    3.1450    0.0000 C   0  0
   39.9990    3.9700    0.0000 O   0  0
   47.8580    6.8580    0.0000 C   0  0
   48.5720    6.4450    0.0000 C   0  0
   49.2870    6.8580    0.0000 C   0  0
   50.0010    6.4450    0.0000 C   0  0
   50.0010    5.6200    0.0000 C   0  0
   50.7160    5.2080    0.0000 C   0  0
   50.7160    4.3820    0.0000 C   0  0
   50.0010    3.9700    0.0000 C   0  0
   50.0010    3.1450    0.0000 C   0  0
   49.2870    2.7320    0.0000 C   0  0
   48.5720    3.1450    0.0000 C   0  0
   47.8580    2.7320    0.0000 C   0  0
   47.1440    3.1450    0.0000 C   0  0
   46.4290    2.7320    0.0000 C   0  0
   45.7150    3.1450    0.0000 C   0  0
   45.0000    2.7320    0.0000 C   0  0
   44.2860    3.1450    0.0000 C   0  0
   43.5710    2.7320    0.0000 C   0  0
   43.5710    1.9080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07598

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14283

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   40.6030   -9.3530    0.0000 C   0  0
   40.6030  -10.1780    0.0000 C   0  0  1  0  0  0
   39.8880  -10.5900    0.0000 C   0  0
   41.3170   -8.9400    0.0000 O   0  0
   39.1740  -10.1780    0.0000 O   0  0
   41.3170  -10.5900    0.0000 O   0  0
   23.4560  -10.1780    0.0000 C   0  0
   24.1700  -10.5900    0.0000 C   0  0
   24.8840  -10.1780    0.0000 C   0  0
   25.5990  -10.5900    0.0000 C   0  0
   26.3130  -10.1780    0.0000 C   0  0
   27.0280  -10.5900    0.0000 C   0  0
   27.7420  -10.1780    0.0000 C   0  0
   28.4570  -10.5900    0.0000 C   0  0
   29.1710  -10.1780    0.0000 C   0  0
   29.8860  -10.5900    0.0000 C   0  0
   30.6000  -10.1780    0.0000 C   0  0
   31.3150  -10.5900    0.0000 C   0  0
   32.0290  -10.1780    0.0000 C   0  0
   32.7440  -10.5900    0.0000 C   0  0
   33.4580  -10.1780    0.0000 C   0  0
   34.1720  -10.5900    0.0000 C   0  0
   34.8870  -10.1780    0.0000 C   0  0
   35.6020  -10.5900    0.0000 C   0  0
   36.3160  -10.1780    0.0000 C   0  0
   37.0300  -10.5900    0.0000 C   0  0
   37.7450  -10.1780    0.0000 C   0  0
   38.4590  -10.5900    0.0000 C   0  0
   38.4590  -11.4150    0.0000 O   0  0
   42.7460   -8.1150    0.0000 C   0  0
   43.4610   -7.7030    0.0000 C   0  0
   43.4610   -6.8780    0.0000 C   0  0
   44.1750   -6.4650    0.0000 C   0  0
   44.8900   -6.8780    0.0000 C   0  0
   45.6040   -6.4650    0.0000 C   0  0
   46.3180   -6.8780    0.0000 C   0  0
   46.3180   -7.7030    0.0000 C   0  0
   47.0330   -8.1150    0.0000 C   0  0
   47.0330   -8.9400    0.0000 C   0  0
   46.3180   -9.3530    0.0000 C   0  0
   46.3180  -10.1780    0.0000 C   0  0
   45.6040  -10.5900    0.0000 C   0  0
   44.8900  -10.1780    0.0000 C   0  0
   44.1750  -10.5900    0.0000 C   0  0
   43.4610  -10.1780    0.0000 C   0  0
   42.7460  -10.5900    0.0000 C   0  0
   42.0320  -10.1780    0.0000 C   0  0
   42.0320   -9.3530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07599

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14284

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   41.5960  -10.8680    0.0000 C   0  0
   41.5960  -11.6930    0.0000 C   0  0  1  0  0  0
   40.8810  -12.1060    0.0000 C   0  0
   42.3100  -10.4560    0.0000 O   0  0
   40.1670  -11.6930    0.0000 O   0  0
   42.3100  -12.1060    0.0000 O   0  0
   24.4480  -11.6930    0.0000 C   0  0
   25.1630  -12.1060    0.0000 C   0  0
   25.8770  -11.6930    0.0000 C   0  0
   26.5920  -12.1060    0.0000 C   0  0
   27.3060  -11.6930    0.0000 C   0  0
   28.0210  -12.1060    0.0000 C   0  0
   28.7350  -11.6930    0.0000 C   0  0
   29.4500  -12.1060    0.0000 C   0  0
   30.1640  -11.6930    0.0000 C   0  0
   30.8790  -12.1060    0.0000 C   0  0
   31.5930  -11.6930    0.0000 C   0  0
   32.3080  -12.1060    0.0000 C   0  0
   33.0220  -11.6930    0.0000 C   0  0
   33.7360  -12.1060    0.0000 C   0  0
   34.4510  -11.6930    0.0000 C   0  0
   35.1660  -12.1060    0.0000 C   0  0
   35.8800  -11.6930    0.0000 C   0  0
   36.5940  -12.1060    0.0000 C   0  0
   37.3090  -11.6930    0.0000 C   0  0
   38.0230  -12.1060    0.0000 C   0  0
   38.7380  -11.6930    0.0000 C   0  0
   39.4520  -12.1060    0.0000 C   0  0
   39.4520  -12.9310    0.0000 O   0  0
   56.6000  -12.1060    0.0000 C   0  0
   55.8850  -11.6930    0.0000 C   0  0
   55.1710  -12.1060    0.0000 C   0  0
   54.4560  -11.6930    0.0000 C   0  0
   53.7420  -12.1060    0.0000 C   0  0
   53.0270  -11.6930    0.0000 C   0  0
   52.3130  -12.1060    0.0000 C   0  0
   51.5980  -11.6930    0.0000 C   0  0
   50.8840  -12.1060    0.0000 C   0  0
   50.1690  -11.6930    0.0000 C   0  0
   49.4550  -12.1060    0.0000 C   0  0
   48.7400  -11.6930    0.0000 C   0  0
   48.0260  -12.1060    0.0000 C   0  0
   47.3120  -11.6930    0.0000 C   0  0
   46.5970  -12.1060    0.0000 C   0  0
   45.8820  -11.6930    0.0000 C   0  0
   45.1680  -12.1060    0.0000 C   0  0
   44.4540  -11.6930    0.0000 C   0  0
   43.7390  -12.1060    0.0000 C   0  0
   43.0250  -11.6930    0.0000 C   0  0
   43.0250  -10.8680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:0/0:0)

> <Source_Id>
HMDB07600

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
14285

> <Molecular_Formula>
C45H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.663175

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   42.2620    2.1630    0.0000 C   0  0
   42.2620    2.9880    0.0000 C   0  0  1  0  0  0
   41.5470    3.4010    0.0000 C   0  0
   42.9760    1.7510    0.0000 O   0  0
   40.8330    2.9880    0.0000 O   0  0
   42.9760    3.4010    0.0000 O   0  0
   25.1140    2.9880    0.0000 C   0  0
   25.8290    3.4010    0.0000 C   0  0
   26.5430    2.9880    0.0000 C   0  0
   27.2580    3.4010    0.0000 C   0  0
   27.9720    2.9880    0.0000 C   0  0
   28.6870    3.4010    0.0000 C   0  0
   29.4010    2.9880    0.0000 C   0  0
   30.1160    3.4010    0.0000 C   0  0
   30.8300    2.9880    0.0000 C   0  0
   31.5450    3.4010    0.0000 C   0  0
   32.2590    2.9880    0.0000 C   0  0
   32.9740    3.4010    0.0000 C   0  0
   33.6880    2.9880    0.0000 C   0  0
   34.4020    3.4010    0.0000 C   0  0
   35.1170    2.9880    0.0000 C   0  0
   35.8310    3.4010    0.0000 C   0  0
   36.5460    2.9880    0.0000 C   0  0
   37.2600    3.4010    0.0000 C   0  0
   37.9750    2.9880    0.0000 C   0  0
   38.6890    3.4010    0.0000 C   0  0
   39.4040    2.9880    0.0000 C   0  0
   40.1180    3.4010    0.0000 C   0  0
   40.1180    4.2260    0.0000 O   0  0
   48.6920    8.3510    0.0000 C   0  0
   49.4060    7.9380    0.0000 C   0  0
   49.4060    7.1130    0.0000 C   0  0
   50.1210    6.7010    0.0000 C   0  0
   50.1210    5.8760    0.0000 C   0  0
   50.8350    5.4630    0.0000 C   0  0
   50.8350    4.6380    0.0000 C   0  0
   51.5500    4.2260    0.0000 C   0  0
   51.5500    3.4010    0.0000 C   0  0
   50.8350    2.9880    0.0000 C   0  0
   50.1210    3.4010    0.0000 C   0  0
   49.4060    2.9880    0.0000 C   0  0
   48.6920    3.4010    0.0000 C   0  0
   47.9770    2.9880    0.0000 C   0  0
   47.2630    3.4010    0.0000 C   0  0
   46.5480    2.9880    0.0000 C   0  0
   45.8340    3.4010    0.0000 C   0  0
   45.1200    2.9880    0.0000 C   0  0
   44.4050    3.4010    0.0000 C   0  0
   43.6910    2.9880    0.0000 C   0  0
   43.6910    2.1630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:1(11Z)/0:0)

> <Source_Id>
HMDB07601

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14286

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   42.4320    2.0930    0.0000 C   0  0
   42.4320    2.9180    0.0000 C   0  0  1  0  0  0
   41.7170    3.3310    0.0000 C   0  0
   43.1460    1.6810    0.0000 O   0  0
   41.0030    2.9180    0.0000 O   0  0
   43.1460    3.3310    0.0000 O   0  0
   25.2840    2.9180    0.0000 C   0  0
   25.9990    3.3310    0.0000 C   0  0
   26.7130    2.9180    0.0000 C   0  0
   27.4280    3.3310    0.0000 C   0  0
   28.1420    2.9180    0.0000 C   0  0
   28.8570    3.3310    0.0000 C   0  0
   29.5710    2.9180    0.0000 C   0  0
   30.2860    3.3310    0.0000 C   0  0
   31.0000    2.9180    0.0000 C   0  0
   31.7140    3.3310    0.0000 C   0  0
   32.4290    2.9180    0.0000 C   0  0
   33.1430    3.3310    0.0000 C   0  0
   33.8580    2.9180    0.0000 C   0  0
   34.5720    3.3310    0.0000 C   0  0
   35.2870    2.9180    0.0000 C   0  0
   36.0010    3.3310    0.0000 C   0  0
   36.7160    2.9180    0.0000 C   0  0
   37.4300    3.3310    0.0000 C   0  0
   38.1450    2.9180    0.0000 C   0  0
   38.8590    3.3310    0.0000 C   0  0
   39.5740    2.9180    0.0000 C   0  0
   40.2880    3.3310    0.0000 C   0  0
   40.2880    4.1560    0.0000 O   0  0
   48.8620    5.8060    0.0000 C   0  0
   49.5760    5.3930    0.0000 C   0  0
   50.2910    5.8060    0.0000 C   0  0
   51.0050    5.3930    0.0000 C   0  0
   51.7200    5.8060    0.0000 C   0  0
   52.4340    5.3930    0.0000 C   0  0
   52.4340    4.5680    0.0000 C   0  0
   51.7200    4.1560    0.0000 C   0  0
   51.7200    3.3310    0.0000 C   0  0
   51.0050    2.9180    0.0000 C   0  0
   50.2910    3.3310    0.0000 C   0  0
   49.5760    2.9180    0.0000 C   0  0
   48.8620    3.3310    0.0000 C   0  0
   48.1470    2.9180    0.0000 C   0  0
   47.4330    3.3310    0.0000 C   0  0
   46.7180    2.9180    0.0000 C   0  0
   46.0040    3.3310    0.0000 C   0  0
   45.2890    2.9180    0.0000 C   0  0
   44.5750    3.3310    0.0000 C   0  0
   43.8600    2.9180    0.0000 C   0  0
   43.8600    2.0930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07602

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14287

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   40.9030    2.1550    0.0000 C   0  0
   40.9030    2.9800    0.0000 C   0  0  1  0  0  0
   40.1880    3.3930    0.0000 C   0  0
   41.6170    1.7430    0.0000 O   0  0
   39.4740    2.9800    0.0000 O   0  0
   41.6170    3.3930    0.0000 O   0  0
   23.7560    2.9800    0.0000 C   0  0
   24.4700    3.3930    0.0000 C   0  0
   25.1840    2.9800    0.0000 C   0  0
   25.8990    3.3930    0.0000 C   0  0
   26.6130    2.9800    0.0000 C   0  0
   27.3280    3.3930    0.0000 C   0  0
   28.0420    2.9800    0.0000 C   0  0
   28.7570    3.3930    0.0000 C   0  0
   29.4710    2.9800    0.0000 C   0  0
   30.1860    3.3930    0.0000 C   0  0
   30.9000    2.9800    0.0000 C   0  0
   31.6150    3.3930    0.0000 C   0  0
   32.3290    2.9800    0.0000 C   0  0
   33.0440    3.3930    0.0000 C   0  0
   33.7580    2.9800    0.0000 C   0  0
   34.4730    3.3930    0.0000 C   0  0
   35.1870    2.9800    0.0000 C   0  0
   35.9020    3.3930    0.0000 C   0  0
   36.6160    2.9800    0.0000 C   0  0
   37.3300    3.3930    0.0000 C   0  0
   38.0450    2.9800    0.0000 C   0  0
   38.7590    3.3930    0.0000 C   0  0
   38.7590    4.2180    0.0000 O   0  0
   41.6170   10.8180    0.0000 C   0  0
   42.3320   10.4050    0.0000 C   0  0
   42.3320    9.5800    0.0000 C   0  0
   43.0460    9.1680    0.0000 C   0  0
   43.0460    8.3430    0.0000 C   0  0
   43.7610    7.9300    0.0000 C   0  0
   43.7610    7.1050    0.0000 C   0  0
   44.4750    6.6930    0.0000 C   0  0
   45.1900    7.1050    0.0000 C   0  0
   45.9040    6.6930    0.0000 C   0  0
   45.9040    5.8680    0.0000 C   0  0
   46.6190    5.4550    0.0000 C   0  0
   46.6190    4.6300    0.0000 C   0  0
   45.9040    4.2180    0.0000 C   0  0
   45.9040    3.3930    0.0000 C   0  0
   45.1900    2.9800    0.0000 C   0  0
   44.4750    3.3930    0.0000 C   0  0
   43.7610    2.9800    0.0000 C   0  0
   43.0460    3.3930    0.0000 C   0  0
   42.3320    2.9800    0.0000 C   0  0
   42.3320    2.1550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07603

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14288

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   40.8920   -9.8650    0.0000 C   0  0
   40.8920  -10.6900    0.0000 C   0  0  1  0  0  0
   40.1780  -11.1030    0.0000 C   0  0
   41.6060   -9.4530    0.0000 O   0  0
   39.4630  -10.6900    0.0000 O   0  0
   41.6060  -11.1030    0.0000 O   0  0
   23.7450  -10.6900    0.0000 C   0  0
   24.4590  -11.1030    0.0000 C   0  0
   25.1740  -10.6900    0.0000 C   0  0
   25.8880  -11.1030    0.0000 C   0  0
   26.6030  -10.6900    0.0000 C   0  0
   27.3170  -11.1030    0.0000 C   0  0
   28.0320  -10.6900    0.0000 C   0  0
   28.7460  -11.1030    0.0000 C   0  0
   29.4600  -10.6900    0.0000 C   0  0
   30.1750  -11.1030    0.0000 C   0  0
   30.8890  -10.6900    0.0000 C   0  0
   31.6040  -11.1030    0.0000 C   0  0
   32.3180  -10.6900    0.0000 C   0  0
   33.0330  -11.1030    0.0000 C   0  0
   33.7470  -10.6900    0.0000 C   0  0
   34.4620  -11.1030    0.0000 C   0  0
   35.1760  -10.6900    0.0000 C   0  0
   35.8910  -11.1030    0.0000 C   0  0
   36.6050  -10.6900    0.0000 C   0  0
   37.3200  -11.1030    0.0000 C   0  0
   38.0340  -10.6900    0.0000 C   0  0
   38.7490  -11.1030    0.0000 C   0  0
   38.7490  -11.9280    0.0000 O   0  0
   45.1790   -9.8650    0.0000 C   0  0
   45.8930   -9.4530    0.0000 C   0  0
   45.8930   -8.6280    0.0000 C   0  0
   46.6080   -8.2150    0.0000 C   0  0
   46.6080   -7.3900    0.0000 C   0  0
   47.3220   -6.9780    0.0000 C   0  0
   48.0370   -7.3900    0.0000 C   0  0
   48.0370   -8.2150    0.0000 C   0  0
   48.7510   -8.6280    0.0000 C   0  0
   48.7510   -9.4530    0.0000 C   0  0
   48.0370   -9.8650    0.0000 C   0  0
   48.0370  -10.6900    0.0000 C   0  0
   47.3220  -11.1030    0.0000 C   0  0
   46.6080  -10.6900    0.0000 C   0  0
   45.8930  -11.1030    0.0000 C   0  0
   45.1790  -10.6900    0.0000 C   0  0
   44.4640  -11.1030    0.0000 C   0  0
   43.7500  -10.6900    0.0000 C   0  0
   43.0350  -11.1030    0.0000 C   0  0
   42.3210  -10.6900    0.0000 C   0  0
   42.3210   -9.8650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07604

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14289

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   41.2670    1.8050    0.0000 C   0  0
   41.2670    2.6300    0.0000 C   0  0  1  0  0  0
   40.5520    3.0420    0.0000 C   0  0
   41.9810    1.3920    0.0000 O   0  0
   39.8380    2.6300    0.0000 O   0  0
   41.9810    3.0420    0.0000 O   0  0
   24.1200    2.6300    0.0000 C   0  0
   24.8340    3.0420    0.0000 C   0  0
   25.5480    2.6300    0.0000 C   0  0
   26.2630    3.0420    0.0000 C   0  0
   26.9770    2.6300    0.0000 C   0  0
   27.6920    3.0420    0.0000 C   0  0
   28.4060    2.6300    0.0000 C   0  0
   29.1210    3.0420    0.0000 C   0  0
   29.8350    2.6300    0.0000 C   0  0
   30.5500    3.0420    0.0000 C   0  0
   31.2640    2.6300    0.0000 C   0  0
   31.9790    3.0420    0.0000 C   0  0
   32.6930    2.6300    0.0000 C   0  0
   33.4080    3.0420    0.0000 C   0  0
   34.1220    2.6300    0.0000 C   0  0
   34.8370    3.0420    0.0000 C   0  0
   35.5510    2.6300    0.0000 C   0  0
   36.2660    3.0420    0.0000 C   0  0
   36.9800    2.6300    0.0000 C   0  0
   37.6940    3.0420    0.0000 C   0  0
   38.4090    2.6300    0.0000 C   0  0
   39.1230    3.0420    0.0000 C   0  0
   39.1230    3.8680    0.0000 O   0  0
   45.5540    4.2800    0.0000 C   0  0
   44.8390    3.8680    0.0000 C   0  0
   44.1250    4.2800    0.0000 C   0  0
   44.1250    5.1050    0.0000 C   0  0
   43.4100    5.5180    0.0000 C   0  0
   43.4100    6.3420    0.0000 C   0  0
   44.1250    6.7550    0.0000 C   0  0
   44.8390    6.3420    0.0000 C   0  0
   45.5540    6.7550    0.0000 C   0  0
   46.2680    6.3420    0.0000 C   0  0
   46.2680    5.5180    0.0000 C   0  0
   46.9830    5.1050    0.0000 C   0  0
   46.9830    4.2800    0.0000 C   0  0
   46.2680    3.8680    0.0000 C   0  0
   46.2680    3.0420    0.0000 C   0  0
   45.5540    2.6300    0.0000 C   0  0
   44.8390    3.0420    0.0000 C   0  0
   44.1250    2.6300    0.0000 C   0  0
   43.4100    3.0420    0.0000 C   0  0
   42.6960    2.6300    0.0000 C   0  0
   42.6960    1.8050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07605

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14290

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   40.8920   -9.7450    0.0000 C   0  0
   40.8920  -10.5700    0.0000 C   0  0  1  0  0  0
   40.1780  -10.9830    0.0000 C   0  0
   41.6060   -9.3330    0.0000 O   0  0
   39.4630  -10.5700    0.0000 O   0  0
   41.6060  -10.9830    0.0000 O   0  0
   23.7450  -10.5700    0.0000 C   0  0
   24.4590  -10.9830    0.0000 C   0  0
   25.1740  -10.5700    0.0000 C   0  0
   25.8880  -10.9830    0.0000 C   0  0
   26.6030  -10.5700    0.0000 C   0  0
   27.3170  -10.9830    0.0000 C   0  0
   28.0320  -10.5700    0.0000 C   0  0
   28.7460  -10.9830    0.0000 C   0  0
   29.4600  -10.5700    0.0000 C   0  0
   30.1750  -10.9830    0.0000 C   0  0
   30.8890  -10.5700    0.0000 C   0  0
   31.6040  -10.9830    0.0000 C   0  0
   32.3180  -10.5700    0.0000 C   0  0
   33.0330  -10.9830    0.0000 C   0  0
   33.7470  -10.5700    0.0000 C   0  0
   34.4620  -10.9830    0.0000 C   0  0
   35.1760  -10.5700    0.0000 C   0  0
   35.8910  -10.9830    0.0000 C   0  0
   36.6050  -10.5700    0.0000 C   0  0
   37.3200  -10.9830    0.0000 C   0  0
   38.0340  -10.5700    0.0000 C   0  0
   38.7490  -10.9830    0.0000 C   0  0
   38.7490  -11.8080    0.0000 O   0  0
   44.4640   -8.5080    0.0000 C   0  0
   45.1790   -8.0950    0.0000 C   0  0
   45.1790   -7.2700    0.0000 C   0  0
   45.8930   -6.8580    0.0000 C   0  0
   46.6080   -7.2700    0.0000 C   0  0
   47.3220   -6.8580    0.0000 C   0  0
   48.0370   -7.2700    0.0000 C   0  0
   48.0370   -8.0950    0.0000 C   0  0
   48.7510   -8.5080    0.0000 C   0  0
   48.7510   -9.3330    0.0000 C   0  0
   48.0370   -9.7450    0.0000 C   0  0
   48.0370  -10.5700    0.0000 C   0  0
   47.3220  -10.9830    0.0000 C   0  0
   46.6080  -10.5700    0.0000 C   0  0
   45.8930  -10.9830    0.0000 C   0  0
   45.1790  -10.5700    0.0000 C   0  0
   44.4640  -10.9830    0.0000 C   0  0
   43.7500  -10.5700    0.0000 C   0  0
   43.0350  -10.9830    0.0000 C   0  0
   42.3210  -10.5700    0.0000 C   0  0
   42.3210   -9.7450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07606

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14291

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   41.1700    1.7410    0.0000 C   0  0
   41.1700    2.5660    0.0000 C   0  0  1  0  0  0
   40.4550    2.9780    0.0000 C   0  0
   41.8840    1.3280    0.0000 O   0  0
   39.7410    2.5660    0.0000 O   0  0
   41.8840    2.9780    0.0000 O   0  0
   24.0220    2.5660    0.0000 C   0  0
   24.7370    2.9780    0.0000 C   0  0
   25.4510    2.5660    0.0000 C   0  0
   26.1660    2.9780    0.0000 C   0  0
   26.8800    2.5660    0.0000 C   0  0
   27.5950    2.9780    0.0000 C   0  0
   28.3090    2.5660    0.0000 C   0  0
   29.0240    2.9780    0.0000 C   0  0
   29.7380    2.5660    0.0000 C   0  0
   30.4530    2.9780    0.0000 C   0  0
   31.1670    2.5660    0.0000 C   0  0
   31.8820    2.9780    0.0000 C   0  0
   32.5960    2.5660    0.0000 C   0  0
   33.3110    2.9780    0.0000 C   0  0
   34.0250    2.5660    0.0000 C   0  0
   34.7400    2.9780    0.0000 C   0  0
   35.4540    2.5660    0.0000 C   0  0
   36.1680    2.9780    0.0000 C   0  0
   36.8830    2.5660    0.0000 C   0  0
   37.5970    2.9780    0.0000 C   0  0
   38.3120    2.5660    0.0000 C   0  0
   39.0260    2.9780    0.0000 C   0  0
   39.0260    3.8030    0.0000 O   0  0
   44.0280    4.2160    0.0000 C   0  0
   43.3130    3.8030    0.0000 C   0  0
   42.5990    4.2160    0.0000 C   0  0
   42.5990    5.0410    0.0000 C   0  0
   43.3130    5.4530    0.0000 C   0  0
   43.3130    6.2780    0.0000 C   0  0
   44.0280    6.6910    0.0000 C   0  0
   44.7420    6.2780    0.0000 C   0  0
   45.4570    6.6910    0.0000 C   0  0
   46.1710    6.2780    0.0000 C   0  0
   46.1710    5.4530    0.0000 C   0  0
   46.8860    5.0410    0.0000 C   0  0
   46.8860    4.2160    0.0000 C   0  0
   46.1710    3.8030    0.0000 C   0  0
   46.1710    2.9780    0.0000 C   0  0
   45.4570    2.5660    0.0000 C   0  0
   44.7420    2.9780    0.0000 C   0  0
   44.0280    2.5660    0.0000 C   0  0
   43.3130    2.9780    0.0000 C   0  0
   42.5990    2.5660    0.0000 C   0  0
   42.5990    1.7410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07607

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14292

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   41.8290  -11.2160    0.0000 C   0  0
   41.8290  -12.0410    0.0000 C   0  0  1  0  0  0
   41.1150  -12.4530    0.0000 C   0  0
   42.5440  -10.8030    0.0000 O   0  0
   40.4000  -12.0410    0.0000 O   0  0
   42.5440  -12.4530    0.0000 O   0  0
   24.6820  -12.0410    0.0000 C   0  0
   25.3960  -12.4530    0.0000 C   0  0
   26.1110  -12.0410    0.0000 C   0  0
   26.8260  -12.4530    0.0000 C   0  0
   27.5400  -12.0410    0.0000 C   0  0
   28.2540  -12.4530    0.0000 C   0  0
   28.9690  -12.0410    0.0000 C   0  0
   29.6830  -12.4530    0.0000 C   0  0
   30.3980  -12.0410    0.0000 C   0  0
   31.1120  -12.4530    0.0000 C   0  0
   31.8270  -12.0410    0.0000 C   0  0
   32.5410  -12.4530    0.0000 C   0  0
   33.2560  -12.0410    0.0000 C   0  0
   33.9700  -12.4530    0.0000 C   0  0
   34.6850  -12.0410    0.0000 C   0  0
   35.3990  -12.4530    0.0000 C   0  0
   36.1140  -12.0410    0.0000 C   0  0
   36.8280  -12.4530    0.0000 C   0  0
   37.5420  -12.0410    0.0000 C   0  0
   38.2570  -12.4530    0.0000 C   0  0
   38.9720  -12.0410    0.0000 C   0  0
   39.6860  -12.4530    0.0000 C   0  0
   39.6860  -13.2780    0.0000 O   0  0
   58.2620  -12.4530    0.0000 C   0  0
   57.5480  -12.0410    0.0000 C   0  0
   56.8330  -12.4530    0.0000 C   0  0
   56.1190  -12.0410    0.0000 C   0  0
   55.4040  -12.4530    0.0000 C   0  0
   54.6900  -12.0410    0.0000 C   0  0
   53.9750  -12.4530    0.0000 C   0  0
   53.2610  -12.0410    0.0000 C   0  0
   52.5460  -12.4530    0.0000 C   0  0
   51.8320  -12.0410    0.0000 C   0  0
   51.1180  -12.4530    0.0000 C   0  0
   50.4030  -12.0410    0.0000 C   0  0
   49.6880  -12.4530    0.0000 C   0  0
   48.9740  -12.0410    0.0000 C   0  0
   48.2600  -12.4530    0.0000 C   0  0
   47.5450  -12.0410    0.0000 C   0  0
   46.8310  -12.4530    0.0000 C   0  0
   46.1160  -12.0410    0.0000 C   0  0
   45.4020  -12.4530    0.0000 C   0  0
   44.6870  -12.0410    0.0000 C   0  0
   43.9730  -12.4530    0.0000 C   0  0
   43.2580  -12.0410    0.0000 C   0  0
   43.2580  -11.2160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:0/0:0)
LMGL02010258

> <Source_Id>
HMDB07608
LMGL02010258

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:0/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
14293

> <Molecular_Formula>
C47H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.694475

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.5280    2.4590    0.0000 C   0  0
   42.5280    3.2840    0.0000 C   0  0  1  0  0  0
   41.8140    3.6970    0.0000 C   0  0
   43.2430    2.0470    0.0000 O   0  0
   41.0990    3.2840    0.0000 O   0  0
   43.2430    3.6970    0.0000 O   0  0
   25.3810    3.2840    0.0000 C   0  0
   26.0950    3.6970    0.0000 C   0  0
   26.8100    3.2840    0.0000 C   0  0
   27.5240    3.6970    0.0000 C   0  0
   28.2390    3.2840    0.0000 C   0  0
   28.9530    3.6970    0.0000 C   0  0
   29.6680    3.2840    0.0000 C   0  0
   30.3820    3.6970    0.0000 C   0  0
   31.0970    3.2840    0.0000 C   0  0
   31.8110    3.6970    0.0000 C   0  0
   32.5260    3.2840    0.0000 C   0  0
   33.2400    3.6970    0.0000 C   0  0
   33.9550    3.2840    0.0000 C   0  0
   34.6690    3.6970    0.0000 C   0  0
   35.3840    3.2840    0.0000 C   0  0
   36.0980    3.6970    0.0000 C   0  0
   36.8120    3.2840    0.0000 C   0  0
   37.5270    3.6970    0.0000 C   0  0
   38.2410    3.2840    0.0000 C   0  0
   38.9560    3.6970    0.0000 C   0  0
   39.6700    3.2840    0.0000 C   0  0
   40.3850    3.6970    0.0000 C   0  0
   40.3850    4.5220    0.0000 O   0  0
   50.3870    8.6470    0.0000 C   0  0
   51.1020    8.2340    0.0000 C   0  0
   51.1020    7.4090    0.0000 C   0  0
   51.8160    6.9970    0.0000 C   0  0
   51.8160    6.1720    0.0000 C   0  0
   52.5310    5.7590    0.0000 C   0  0
   52.5310    4.9340    0.0000 C   0  0
   53.2450    4.5220    0.0000 C   0  0
   53.2450    3.6970    0.0000 C   0  0
   52.5310    3.2840    0.0000 C   0  0
   51.8160    3.6970    0.0000 C   0  0
   51.1020    3.2840    0.0000 C   0  0
   50.3870    3.6970    0.0000 C   0  0
   49.6730    3.2840    0.0000 C   0  0
   48.9580    3.6970    0.0000 C   0  0
   48.2440    3.2840    0.0000 C   0  0
   47.5300    3.6970    0.0000 C   0  0
   46.8150    3.2840    0.0000 C   0  0
   46.1010    3.6970    0.0000 C   0  0
   45.3860    3.2840    0.0000 C   0  0
   44.6720    3.6970    0.0000 C   0  0
   43.9570    3.2840    0.0000 C   0  0
   43.9570    2.4590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:1(13Z)/0:0)
LMGL02010265

> <Source_Id>
HMDB07609
LMGL02010265

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14294

> <Molecular_Formula>
C47H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.678825

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.6920    2.3920    0.0000 C   0  0
   42.6920    3.2170    0.0000 C   0  0  1  0  0  0
   41.9770    3.6300    0.0000 C   0  0
   43.4060    1.9800    0.0000 O   0  0
   41.2630    3.2170    0.0000 O   0  0
   43.4060    3.6300    0.0000 O   0  0
   25.5440    3.2170    0.0000 C   0  0
   26.2590    3.6300    0.0000 C   0  0
   26.9730    3.2170    0.0000 C   0  0
   27.6880    3.6300    0.0000 C   0  0
   28.4020    3.2170    0.0000 C   0  0
   29.1170    3.6300    0.0000 C   0  0
   29.8310    3.2170    0.0000 C   0  0
   30.5460    3.6300    0.0000 C   0  0
   31.2600    3.2170    0.0000 C   0  0
   31.9750    3.6300    0.0000 C   0  0
   32.6890    3.2170    0.0000 C   0  0
   33.4040    3.6300    0.0000 C   0  0
   34.1180    3.2170    0.0000 C   0  0
   34.8320    3.6300    0.0000 C   0  0
   35.5470    3.2170    0.0000 C   0  0
   36.2620    3.6300    0.0000 C   0  0
   36.9760    3.2170    0.0000 C   0  0
   37.6900    3.6300    0.0000 C   0  0
   38.4050    3.2170    0.0000 C   0  0
   39.1190    3.6300    0.0000 C   0  0
   39.8340    3.2170    0.0000 C   0  0
   40.5480    3.6300    0.0000 C   0  0
   40.5480    4.4540    0.0000 O   0  0
   50.5510    6.1040    0.0000 C   0  0
   51.2650    5.6920    0.0000 C   0  0
   51.9800    6.1040    0.0000 C   0  0
   52.6940    5.6920    0.0000 C   0  0
   53.4090    6.1040    0.0000 C   0  0
   54.1230    5.6920    0.0000 C   0  0
   54.1230    4.8670    0.0000 C   0  0
   53.4090    4.4540    0.0000 C   0  0
   53.4090    3.6300    0.0000 C   0  0
   52.6940    3.2170    0.0000 C   0  0
   51.9800    3.6300    0.0000 C   0  0
   51.2650    3.2170    0.0000 C   0  0
   50.5510    3.6300    0.0000 C   0  0
   49.8360    3.2170    0.0000 C   0  0
   49.1220    3.6300    0.0000 C   0  0
   48.4080    3.2170    0.0000 C   0  0
   47.6930    3.6300    0.0000 C   0  0
   46.9780    3.2170    0.0000 C   0  0
   46.2640    3.6300    0.0000 C   0  0
   45.5500    3.2170    0.0000 C   0  0
   44.8350    3.6300    0.0000 C   0  0
   44.1210    3.2170    0.0000 C   0  0
   44.1210    2.3920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:2(13Z,16Z)/0:0)
LMGL02010278

> <Source_Id>
HMDB07610
LMGL02010278

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14295

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   41.5710    2.1150    0.0000 C   0  0
   41.5710    2.9400    0.0000 C   0  0  1  0  0  0
   40.8560    3.3520    0.0000 C   0  0
   42.2850    1.7020    0.0000 O   0  0
   40.1420    2.9400    0.0000 O   0  0
   42.2850    3.3520    0.0000 O   0  0
   24.4240    2.9400    0.0000 C   0  0
   25.1380    3.3520    0.0000 C   0  0
   25.8530    2.9400    0.0000 C   0  0
   26.5670    3.3520    0.0000 C   0  0
   27.2820    2.9400    0.0000 C   0  0
   27.9960    3.3520    0.0000 C   0  0
   28.7100    2.9400    0.0000 C   0  0
   29.4250    3.3520    0.0000 C   0  0
   30.1390    2.9400    0.0000 C   0  0
   30.8540    3.3520    0.0000 C   0  0
   31.5680    2.9400    0.0000 C   0  0
   32.2830    3.3520    0.0000 C   0  0
   32.9970    2.9400    0.0000 C   0  0
   33.7120    3.3520    0.0000 C   0  0
   34.4260    2.9400    0.0000 C   0  0
   35.1410    3.3520    0.0000 C   0  0
   35.8550    2.9400    0.0000 C   0  0
   36.5700    3.3520    0.0000 C   0  0
   37.2840    2.9400    0.0000 C   0  0
   37.9990    3.3520    0.0000 C   0  0
   38.7130    2.9400    0.0000 C   0  0
   39.4280    3.3520    0.0000 C   0  0
   39.4280    4.1770    0.0000 O   0  0
   47.2870    4.5900    0.0000 C   0  0
   46.5720    4.1770    0.0000 C   0  0
   45.8580    4.5900    0.0000 C   0  0
   45.8580    5.4150    0.0000 C   0  0
   45.1430    5.8270    0.0000 C   0  0
   45.1430    6.6520    0.0000 C   0  0
   45.8580    7.0650    0.0000 C   0  0
   46.5720    6.6520    0.0000 C   0  0
   47.2870    7.0650    0.0000 C   0  0
   48.0010    6.6520    0.0000 C   0  0
   48.0010    5.8270    0.0000 C   0  0
   48.7160    5.4150    0.0000 C   0  0
   48.7160    4.5900    0.0000 C   0  0
   48.0010    4.1770    0.0000 C   0  0
   48.0010    3.3520    0.0000 C   0  0
   47.2870    2.9400    0.0000 C   0  0
   46.5720    3.3520    0.0000 C   0  0
   45.8580    2.9400    0.0000 C   0  0
   45.1430    3.3520    0.0000 C   0  0
   44.4290    2.9400    0.0000 C   0  0
   43.7140    3.3520    0.0000 C   0  0
   43.0000    2.9400    0.0000 C   0  0
   43.0000    2.1150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010284

> <Source_Id>
HMDB07611
LMGL02010284

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14296

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   39.8910   -8.8410    0.0000 C   0  0
   39.8910   -9.6660    0.0000 C   0  0  1  0  0  0
   39.1770  -10.0780    0.0000 C   0  0
   40.6060   -8.4280    0.0000 O   0  0
   38.4620   -9.6660    0.0000 O   0  0
   40.6060  -10.0780    0.0000 O   0  0
   22.7440   -9.6660    0.0000 C   0  0
   23.4590  -10.0780    0.0000 C   0  0
   24.1730   -9.6660    0.0000 C   0  0
   24.8880  -10.0780    0.0000 C   0  0
   25.6020   -9.6660    0.0000 C   0  0
   26.3160  -10.0780    0.0000 C   0  0
   27.0310   -9.6660    0.0000 C   0  0
   27.7450  -10.0780    0.0000 C   0  0
   28.4600   -9.6660    0.0000 C   0  0
   29.1740  -10.0780    0.0000 C   0  0
   29.8890   -9.6660    0.0000 C   0  0
   30.6030  -10.0780    0.0000 C   0  0
   31.3180   -9.6660    0.0000 C   0  0
   32.0320  -10.0780    0.0000 C   0  0
   32.7470   -9.6660    0.0000 C   0  0
   33.4610  -10.0780    0.0000 C   0  0
   34.1760   -9.6660    0.0000 C   0  0
   34.8900  -10.0780    0.0000 C   0  0
   35.6050   -9.6660    0.0000 C   0  0
   36.3190  -10.0780    0.0000 C   0  0
   37.0340   -9.6660    0.0000 C   0  0
   37.7480  -10.0780    0.0000 C   0  0
   37.7480  -10.9030    0.0000 O   0  0
   38.4620   -3.8910    0.0000 C   0  0
   38.4620   -4.7160    0.0000 C   0  0
   39.1770   -5.1280    0.0000 C   0  0
   39.1770   -5.9530    0.0000 C   0  0
   39.8910   -6.3660    0.0000 C   0  0
   39.8910   -7.1910    0.0000 C   0  0
   40.6060   -7.6030    0.0000 C   0  0
   41.3200   -7.1910    0.0000 C   0  0
   41.3200   -6.3660    0.0000 C   0  0
   42.0350   -5.9530    0.0000 C   0  0
   42.7490   -6.3660    0.0000 C   0  0
   43.4640   -5.9530    0.0000 C   0  0
   44.1780   -6.3660    0.0000 C   0  0
   44.1780   -7.1910    0.0000 C   0  0
   44.8930   -7.6030    0.0000 C   0  0
   44.8930   -8.4280    0.0000 C   0  0
   44.1780   -8.8410    0.0000 C   0  0
   44.1780   -9.6660    0.0000 C   0  0
   43.4640  -10.0780    0.0000 C   0  0
   42.7490   -9.6660    0.0000 C   0  0
   42.0350  -10.0780    0.0000 C   0  0
   41.3200   -9.6660    0.0000 C   0  0
   41.3200   -8.8410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07612

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14297

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   41.4780    2.0530    0.0000 C   0  0
   41.4780    2.8780    0.0000 C   0  0  1  0  0  0
   40.7630    3.2900    0.0000 C   0  0
   42.1920    1.6400    0.0000 O   0  0
   40.0490    2.8780    0.0000 O   0  0
   42.1920    3.2900    0.0000 O   0  0
   24.3300    2.8780    0.0000 C   0  0
   25.0450    3.2900    0.0000 C   0  0
   25.7590    2.8780    0.0000 C   0  0
   26.4740    3.2900    0.0000 C   0  0
   27.1880    2.8780    0.0000 C   0  0
   27.9030    3.2900    0.0000 C   0  0
   28.6170    2.8780    0.0000 C   0  0
   29.3320    3.2900    0.0000 C   0  0
   30.0460    2.8780    0.0000 C   0  0
   30.7600    3.2900    0.0000 C   0  0
   31.4750    2.8780    0.0000 C   0  0
   32.1890    3.2900    0.0000 C   0  0
   32.9040    2.8780    0.0000 C   0  0
   33.6180    3.2900    0.0000 C   0  0
   34.3330    2.8780    0.0000 C   0  0
   35.0470    3.2900    0.0000 C   0  0
   35.7620    2.8780    0.0000 C   0  0
   36.4760    3.2900    0.0000 C   0  0
   37.1910    2.8780    0.0000 C   0  0
   37.9050    3.2900    0.0000 C   0  0
   38.6200    2.8780    0.0000 C   0  0
   39.3340    3.2900    0.0000 C   0  0
   39.3340    4.1150    0.0000 O   0  0
   45.7640    4.5280    0.0000 C   0  0
   45.0500    4.1150    0.0000 C   0  0
   44.3350    4.5280    0.0000 C   0  0
   44.3350    5.3530    0.0000 C   0  0
   45.0500    5.7650    0.0000 C   0  0
   45.0500    6.5900    0.0000 C   0  0
   45.7640    7.0030    0.0000 C   0  0
   46.4790    6.5900    0.0000 C   0  0
   47.1930    7.0030    0.0000 C   0  0
   47.9080    6.5900    0.0000 C   0  0
   47.9080    5.7650    0.0000 C   0  0
   48.6220    5.3530    0.0000 C   0  0
   48.6220    4.5280    0.0000 C   0  0
   47.9080    4.1150    0.0000 C   0  0
   47.9080    3.2900    0.0000 C   0  0
   47.1930    2.8780    0.0000 C   0  0
   46.4790    3.2900    0.0000 C   0  0
   45.7640    2.8780    0.0000 C   0  0
   45.0500    3.2900    0.0000 C   0  0
   44.3350    2.8780    0.0000 C   0  0
   43.6210    3.2900    0.0000 C   0  0
   42.9060    2.8780    0.0000 C   0  0
   42.9060    2.0530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010289

> <Source_Id>
HMDB07613
LMGL02010289

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14298

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   39.9850   -8.8870    0.0000 C   0  0
   39.9850   -9.7120    0.0000 C   0  0  1  0  0  0
   39.2700  -10.1250    0.0000 C   0  0
   40.6990   -8.4750    0.0000 O   0  0
   38.5560   -9.7120    0.0000 O   0  0
   40.6990  -10.1250    0.0000 O   0  0
   22.8380   -9.7120    0.0000 C   0  0
   23.5520  -10.1250    0.0000 C   0  0
   24.2660   -9.7120    0.0000 C   0  0
   24.9810  -10.1250    0.0000 C   0  0
   25.6950   -9.7120    0.0000 C   0  0
   26.4100  -10.1250    0.0000 C   0  0
   27.1240   -9.7120    0.0000 C   0  0
   27.8390  -10.1250    0.0000 C   0  0
   28.5530   -9.7120    0.0000 C   0  0
   29.2680  -10.1250    0.0000 C   0  0
   29.9820   -9.7120    0.0000 C   0  0
   30.6970  -10.1250    0.0000 C   0  0
   31.4110   -9.7120    0.0000 C   0  0
   32.1260  -10.1250    0.0000 C   0  0
   32.8400   -9.7120    0.0000 C   0  0
   33.5540  -10.1250    0.0000 C   0  0
   34.2690   -9.7120    0.0000 C   0  0
   34.9840  -10.1250    0.0000 C   0  0
   35.6980   -9.7120    0.0000 C   0  0
   36.4120  -10.1250    0.0000 C   0  0
   37.1270   -9.7120    0.0000 C   0  0
   37.8410  -10.1250    0.0000 C   0  0
   37.8410  -10.9500    0.0000 O   0  0
   39.9850   -3.9370    0.0000 C   0  0
   39.9850   -4.7620    0.0000 C   0  0
   40.6990   -5.1750    0.0000 C   0  0
   40.6990   -6.0000    0.0000 C   0  0
   39.9850   -6.4120    0.0000 C   0  0
   39.9850   -7.2370    0.0000 C   0  0
   40.6990   -7.6500    0.0000 C   0  0
   41.4140   -7.2370    0.0000 C   0  0
   41.4140   -6.4120    0.0000 C   0  0
   42.1280   -6.0000    0.0000 C   0  0
   42.8430   -6.4120    0.0000 C   0  0
   43.5570   -6.0000    0.0000 C   0  0
   44.2720   -6.4120    0.0000 C   0  0
   44.2720   -7.2370    0.0000 C   0  0
   44.9860   -7.6500    0.0000 C   0  0
   44.9860   -8.4750    0.0000 C   0  0
   44.2720   -8.8870    0.0000 C   0  0
   44.2720   -9.7120    0.0000 C   0  0
   43.5570  -10.1250    0.0000 C   0  0
   42.8430   -9.7120    0.0000 C   0  0
   42.1280  -10.1250    0.0000 C   0  0
   41.4140   -9.7120    0.0000 C   0  0
   41.4140   -8.8870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010294

> <Source_Id>
HMDB07614
LMGL02010294

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14299

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   42.0390  -11.5640    0.0000 C   0  0
   42.0390  -12.3890    0.0000 C   0  0  1  0  0  0
   41.3250  -12.8010    0.0000 C   0  0
   42.7540  -11.1510    0.0000 O   0  0
   40.6100  -12.3890    0.0000 O   0  0
   42.7540  -12.8010    0.0000 O   0  0
   24.8920  -12.3890    0.0000 C   0  0
   25.6060  -12.8010    0.0000 C   0  0
   26.3210  -12.3890    0.0000 C   0  0
   27.0350  -12.8010    0.0000 C   0  0
   27.7500  -12.3890    0.0000 C   0  0
   28.4640  -12.8010    0.0000 C   0  0
   29.1790  -12.3890    0.0000 C   0  0
   29.8930  -12.8010    0.0000 C   0  0
   30.6080  -12.3890    0.0000 C   0  0
   31.3220  -12.8010    0.0000 C   0  0
   32.0360  -12.3890    0.0000 C   0  0
   32.7510  -12.8010    0.0000 C   0  0
   33.4650  -12.3890    0.0000 C   0  0
   34.1800  -12.8010    0.0000 C   0  0
   34.8940  -12.3890    0.0000 C   0  0
   35.6090  -12.8010    0.0000 C   0  0
   36.3230  -12.3890    0.0000 C   0  0
   37.0380  -12.8010    0.0000 C   0  0
   37.7520  -12.3890    0.0000 C   0  0
   38.4670  -12.8010    0.0000 C   0  0
   39.1810  -12.3890    0.0000 C   0  0
   39.8960  -12.8010    0.0000 C   0  0
   39.8960  -13.6260    0.0000 O   0  0
   59.9010  -12.8010    0.0000 C   0  0
   59.1860  -12.3890    0.0000 C   0  0
   58.4720  -12.8010    0.0000 C   0  0
   57.7570  -12.3890    0.0000 C   0  0
   57.0430  -12.8010    0.0000 C   0  0
   56.3280  -12.3890    0.0000 C   0  0
   55.6140  -12.8010    0.0000 C   0  0
   54.9000  -12.3890    0.0000 C   0  0
   54.1850  -12.8010    0.0000 C   0  0
   53.4710  -12.3890    0.0000 C   0  0
   52.7560  -12.8010    0.0000 C   0  0
   52.0420  -12.3890    0.0000 C   0  0
   51.3270  -12.8010    0.0000 C   0  0
   50.6130  -12.3890    0.0000 C   0  0
   49.8980  -12.8010    0.0000 C   0  0
   49.1840  -12.3890    0.0000 C   0  0
   48.4690  -12.8010    0.0000 C   0  0
   47.7550  -12.3890    0.0000 C   0  0
   47.0400  -12.8010    0.0000 C   0  0
   46.3260  -12.3890    0.0000 C   0  0
   45.6110  -12.8010    0.0000 C   0  0
   44.8970  -12.3890    0.0000 C   0  0
   44.1820  -12.8010    0.0000 C   0  0
   43.4680  -12.3890    0.0000 C   0  0
   43.4680  -11.5640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:0/24:0/0:0)

> <Source_Id>
HMDB07615

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
14300

> <Molecular_Formula>
C49H96O5

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.725775

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   42.7680    2.7600    0.0000 C   0  0
   42.7680    3.5850    0.0000 C   0  0  1  0  0  0
   42.0540    3.9980    0.0000 C   0  0
   43.4830    2.3480    0.0000 O   0  0
   41.3400    3.5850    0.0000 O   0  0
   43.4830    3.9980    0.0000 O   0  0
   25.6210    3.5850    0.0000 C   0  0
   26.3360    3.9980    0.0000 C   0  0
   27.0500    3.5850    0.0000 C   0  0
   27.7650    3.9980    0.0000 C   0  0
   28.4790    3.5850    0.0000 C   0  0
   29.1940    3.9980    0.0000 C   0  0
   29.9080    3.5850    0.0000 C   0  0
   30.6220    3.9980    0.0000 C   0  0
   31.3370    3.5850    0.0000 C   0  0
   32.0510    3.9980    0.0000 C   0  0
   32.7660    3.5850    0.0000 C   0  0
   33.4800    3.9980    0.0000 C   0  0
   34.1950    3.5850    0.0000 C   0  0
   34.9090    3.9980    0.0000 C   0  0
   35.6240    3.5850    0.0000 C   0  0
   36.3380    3.9980    0.0000 C   0  0
   37.0530    3.5850    0.0000 C   0  0
   37.7670    3.9980    0.0000 C   0  0
   38.4820    3.5850    0.0000 C   0  0
   39.1960    3.9980    0.0000 C   0  0
   39.9110    3.5850    0.0000 C   0  0
   40.6250    3.9980    0.0000 C   0  0
   40.6250    4.8220    0.0000 O   0  0
   52.0570    8.9480    0.0000 C   0  0
   52.7710    8.5350    0.0000 C   0  0
   52.7710    7.7100    0.0000 C   0  0
   53.4860    7.2980    0.0000 C   0  0
   53.4860    6.4720    0.0000 C   0  0
   54.2000    6.0600    0.0000 C   0  0
   54.2000    5.2350    0.0000 C   0  0
   54.9140    4.8220    0.0000 C   0  0
   54.9140    3.9980    0.0000 C   0  0
   54.2000    3.5850    0.0000 C   0  0
   53.4860    3.9980    0.0000 C   0  0
   52.7710    3.5850    0.0000 C   0  0
   52.0570    3.9980    0.0000 C   0  0
   51.3420    3.5850    0.0000 C   0  0
   50.6280    3.9980    0.0000 C   0  0
   49.9130    3.5850    0.0000 C   0  0
   49.1990    3.9980    0.0000 C   0  0
   48.4840    3.5850    0.0000 C   0  0
   47.7700    3.9980    0.0000 C   0  0
   47.0550    3.5850    0.0000 C   0  0
   46.3410    3.9980    0.0000 C   0  0
   45.6260    3.5850    0.0000 C   0  0
   44.9120    3.9980    0.0000 C   0  0
   44.1980    3.5850    0.0000 C   0  0
   44.1980    2.7600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07616

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14301

> <Molecular_Formula>
C49H94O5

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.710125

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   29.6940   -7.3320    0.0000 C   0  0
   29.6940   -8.1560    0.0000 C   0  0  1  0  0  0
   28.9790   -8.5690    0.0000 C   0  0
   30.4080   -6.9190    0.0000 O   0  0
   28.2650   -8.1560    0.0000 O   0  0
   30.4080   -8.5690    0.0000 O   0  0
   24.6920   -9.3940    0.0000 C   0  0
   23.9780   -9.8060    0.0000 C   0  0
   23.2630   -9.3940    0.0000 C   0  0
   22.5490   -9.8060    0.0000 C   0  0
   21.8340   -9.3940    0.0000 C   0  0
   21.1200   -9.8060    0.0000 C   0  0
   20.4060   -9.3940    0.0000 C   0  0
   19.6910   -9.8060    0.0000 C   0  0
   18.9770   -9.3940    0.0000 C   0  0
   18.9770   -8.5690    0.0000 C   0  0
   19.6910   -8.1560    0.0000 C   0  0
   20.4060   -8.5690    0.0000 C   0  0
   21.1200   -8.1560    0.0000 C   0  0
   21.8340   -8.5690    0.0000 C   0  0
   22.5490   -8.1560    0.0000 C   0  0
   23.2630   -8.5690    0.0000 C   0  0
   23.9780   -8.1560    0.0000 C   0  0
   24.6920   -8.5690    0.0000 C   0  0
   25.4070   -8.1560    0.0000 C   0  0
   26.1210   -8.5690    0.0000 C   0  0
   26.8360   -8.1560    0.0000 C   0  0
   27.5500   -8.5690    0.0000 C   0  0
   27.5500   -9.3940    0.0000 O   0  0
   40.4110   -8.5690    0.0000 C   0  0
   39.6960   -8.1560    0.0000 C   0  0
   38.9820   -8.5690    0.0000 C   0  0
   38.2670   -8.1560    0.0000 C   0  0
   37.5530   -8.5690    0.0000 C   0  0
   36.8380   -8.1560    0.0000 C   0  0
   36.1240   -8.5690    0.0000 C   0  0
   35.4090   -8.1560    0.0000 C   0  0
   34.6950   -8.5690    0.0000 C   0  0
   33.9800   -8.1560    0.0000 C   0  0
   33.2660   -8.5690    0.0000 C   0  0
   32.5510   -8.1560    0.0000 C   0  0
   31.8370   -8.5690    0.0000 C   0  0
   31.1230   -8.1560    0.0000 C   0  0
   31.1230   -7.3320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/14:0/0:0)

> <Source_Id>
HMDB07617

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14302

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   28.9690   -2.6370    0.0000 C   0  0
   28.9690   -1.8120    0.0000 C   0  0  1  0  0  0
   28.2550   -1.4000    0.0000 C   0  0
   29.6840   -3.0500    0.0000 O   0  0
   27.5400   -1.8120    0.0000 O   0  0
   29.6840   -1.4000    0.0000 O   0  0
   20.3960   -6.7620    0.0000 C   0  0
   19.6810   -6.3500    0.0000 C   0  0
   19.6810   -5.5250    0.0000 C   0  0
   18.9670   -5.1120    0.0000 C   0  0
   18.9670   -4.2870    0.0000 C   0  0
   18.2520   -3.8750    0.0000 C   0  0
   18.2520   -3.0500    0.0000 C   0  0
   17.5380   -2.6370    0.0000 C   0  0
   17.5380   -1.8120    0.0000 C   0  0
   18.2520   -1.4000    0.0000 C   0  0
   18.9670   -1.8120    0.0000 C   0  0
   19.6810   -1.4000    0.0000 C   0  0
   20.3960   -1.8120    0.0000 C   0  0
   21.1100   -1.4000    0.0000 C   0  0
   21.8250   -1.8120    0.0000 C   0  0
   22.5390   -1.4000    0.0000 C   0  0
   23.2540   -1.8120    0.0000 C   0  0
   23.9680   -1.4000    0.0000 C   0  0
   24.6820   -1.8120    0.0000 C   0  0
   25.3970   -1.4000    0.0000 C   0  0
   26.1120   -1.8120    0.0000 C   0  0
   26.8260   -1.4000    0.0000 C   0  0
   26.8260   -0.5750    0.0000 O   0  0
   35.4000    1.0750    0.0000 C   0  0
   36.1140    0.6630    0.0000 C   0  0
   36.1140   -0.1620    0.0000 C   0  0
   36.8280   -0.5750    0.0000 C   0  0
   36.8280   -1.4000    0.0000 C   0  0
   36.1140   -1.8120    0.0000 C   0  0
   35.4000   -1.4000    0.0000 C   0  0
   34.6850   -1.8120    0.0000 C   0  0
   33.9710   -1.4000    0.0000 C   0  0
   33.2560   -1.8120    0.0000 C   0  0
   32.5420   -1.4000    0.0000 C   0  0
   31.8270   -1.8120    0.0000 C   0  0
   31.1130   -1.4000    0.0000 C   0  0
   30.3980   -1.8120    0.0000 C   0  0
   30.3980   -2.6370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07618

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14303

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   29.3940   -2.5270    0.0000 C   0  0
   29.3940   -1.7020    0.0000 C   0  0  1  0  0  0
   28.6800   -1.2900    0.0000 C   0  0
   30.1090   -2.9400    0.0000 O   0  0
   27.9650   -1.7020    0.0000 O   0  0
   30.1090   -1.2900    0.0000 O   0  0
   20.8200   -6.6520    0.0000 C   0  0
   20.1060   -6.2400    0.0000 C   0  0
   20.1060   -5.4140    0.0000 C   0  0
   19.3920   -5.0020    0.0000 C   0  0
   19.3920   -4.1770    0.0000 C   0  0
   18.6770   -3.7640    0.0000 C   0  0
   18.6770   -2.9400    0.0000 C   0  0
   17.9630   -2.5270    0.0000 C   0  0
   17.9630   -1.7020    0.0000 C   0  0
   18.6770   -1.2900    0.0000 C   0  0
   19.3920   -1.7020    0.0000 C   0  0
   20.1060   -1.2900    0.0000 C   0  0
   20.8200   -1.7020    0.0000 C   0  0
   21.5350   -1.2900    0.0000 C   0  0
   22.2490   -1.7020    0.0000 C   0  0
   22.9640   -1.2900    0.0000 C   0  0
   23.6780   -1.7020    0.0000 C   0  0
   24.3930   -1.2900    0.0000 C   0  0
   25.1070   -1.7020    0.0000 C   0  0
   25.8220   -1.2900    0.0000 C   0  0
   26.5360   -1.7020    0.0000 C   0  0
   27.2510   -1.2900    0.0000 C   0  0
   27.2510   -0.4640    0.0000 O   0  0
   40.8260   -1.7020    0.0000 C   0  0
   40.1110   -1.2900    0.0000 C   0  0
   39.3970   -1.7020    0.0000 C   0  0
   38.6820   -1.2900    0.0000 C   0  0
   37.9680   -1.7020    0.0000 C   0  0
   37.2530   -1.2900    0.0000 C   0  0
   36.5390   -1.7020    0.0000 C   0  0
   35.8240   -1.2900    0.0000 C   0  0
   35.1100   -1.7020    0.0000 C   0  0
   34.3950   -1.2900    0.0000 C   0  0
   33.6810   -1.7020    0.0000 C   0  0
   32.9660   -1.2900    0.0000 C   0  0
   32.2520   -1.7020    0.0000 C   0  0
   31.5380   -1.2900    0.0000 C   0  0
   30.8230   -1.7020    0.0000 C   0  0
   30.8230   -2.5270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/15:0/0:0)

> <Source_Id>
HMDB07619

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14304

> <Molecular_Formula>
C40H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   30.6540   -8.4160    0.0000 C   0  0
   30.6540   -9.2410    0.0000 C   0  0  1  0  0  0
   29.9400   -9.6540    0.0000 C   0  0
   31.3690   -8.0040    0.0000 O   0  0
   29.2260   -9.2410    0.0000 O   0  0
   31.3690   -9.6540    0.0000 O   0  0
   25.6530  -10.4790    0.0000 C   0  0
   24.9390  -10.8910    0.0000 C   0  0
   24.2240  -10.4790    0.0000 C   0  0
   23.5100  -10.8910    0.0000 C   0  0
   22.7950  -10.4790    0.0000 C   0  0
   22.0810  -10.8910    0.0000 C   0  0
   21.3660  -10.4790    0.0000 C   0  0
   20.6520  -10.8910    0.0000 C   0  0
   19.9370  -10.4790    0.0000 C   0  0
   19.9370   -9.6540    0.0000 C   0  0
   20.6520   -9.2410    0.0000 C   0  0
   21.3660   -9.6540    0.0000 C   0  0
   22.0810   -9.2410    0.0000 C   0  0
   22.7950   -9.6540    0.0000 C   0  0
   23.5100   -9.2410    0.0000 C   0  0
   24.2240   -9.6540    0.0000 C   0  0
   24.9390   -9.2410    0.0000 C   0  0
   25.6530   -9.6540    0.0000 C   0  0
   26.3680   -9.2410    0.0000 C   0  0
   27.0820   -9.6540    0.0000 C   0  0
   27.7970   -9.2410    0.0000 C   0  0
   28.5110   -9.6540    0.0000 C   0  0
   28.5110  -10.4790    0.0000 O   0  0
   42.8000   -9.6540    0.0000 C   0  0
   42.0860   -9.2410    0.0000 C   0  0
   41.3720   -9.6540    0.0000 C   0  0
   40.6570   -9.2410    0.0000 C   0  0
   39.9430   -9.6540    0.0000 C   0  0
   39.2280   -9.2410    0.0000 C   0  0
   38.5140   -9.6540    0.0000 C   0  0
   37.7990   -9.2410    0.0000 C   0  0
   37.0850   -9.6540    0.0000 C   0  0
   36.3700   -9.2410    0.0000 C   0  0
   35.6560   -9.6540    0.0000 C   0  0
   34.9410   -9.2410    0.0000 C   0  0
   34.2270   -9.6540    0.0000 C   0  0
   33.5120   -9.2410    0.0000 C   0  0
   32.7980   -9.6540    0.0000 C   0  0
   32.0830   -9.2410    0.0000 C   0  0
   32.0830   -8.4160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/16:0/0:0)

> <Source_Id>
HMDB07620

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14305

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.9750   -2.3390    0.0000 C   0  0
   28.9750   -1.5140    0.0000 C   0  0  1  0  0  0
   28.2600   -1.1020    0.0000 C   0  0
   29.6890   -2.7520    0.0000 O   0  0
   27.5460   -1.5140    0.0000 O   0  0
   29.6890   -1.1020    0.0000 O   0  0
   20.4010   -6.4640    0.0000 C   0  0
   19.6860   -6.0520    0.0000 C   0  0
   19.6860   -5.2270    0.0000 C   0  0
   18.9720   -4.8140    0.0000 C   0  0
   18.9720   -3.9890    0.0000 C   0  0
   18.2580   -3.5770    0.0000 C   0  0
   18.2580   -2.7520    0.0000 C   0  0
   17.5430   -2.3390    0.0000 C   0  0
   17.5430   -1.5140    0.0000 C   0  0
   18.2580   -1.1020    0.0000 C   0  0
   18.9720   -1.5140    0.0000 C   0  0
   19.6860   -1.1020    0.0000 C   0  0
   20.4010   -1.5140    0.0000 C   0  0
   21.1150   -1.1020    0.0000 C   0  0
   21.8300   -1.5140    0.0000 C   0  0
   22.5440   -1.1020    0.0000 C   0  0
   23.2590   -1.5140    0.0000 C   0  0
   23.9730   -1.1020    0.0000 C   0  0
   24.6880   -1.5140    0.0000 C   0  0
   25.4020   -1.1020    0.0000 C   0  0
   26.1170   -1.5140    0.0000 C   0  0
   26.8310   -1.1020    0.0000 C   0  0
   26.8310   -0.2770    0.0000 O   0  0
   34.6900    2.6110    0.0000 C   0  0
   35.4050    2.1980    0.0000 C   0  0
   35.4050    1.3730    0.0000 C   0  0
   36.1190    0.9610    0.0000 C   0  0
   36.1190    0.1360    0.0000 C   0  0
   36.8340   -0.2770    0.0000 C   0  0
   36.8340   -1.1020    0.0000 C   0  0
   36.1190   -1.5140    0.0000 C   0  0
   35.4050   -1.1020    0.0000 C   0  0
   34.6900   -1.5140    0.0000 C   0  0
   33.9760   -1.1020    0.0000 C   0  0
   33.2610   -1.5140    0.0000 C   0  0
   32.5470   -1.1020    0.0000 C   0  0
   31.8320   -1.5140    0.0000 C   0  0
   31.1180   -1.1020    0.0000 C   0  0
   30.4040   -1.5140    0.0000 C   0  0
   30.4040   -2.3390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07621

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14306

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   30.9070   -8.7290    0.0000 C   0  0
   30.9070   -9.5540    0.0000 C   0  0  1  0  0  0
   30.1920   -9.9660    0.0000 C   0  0
   31.6210   -8.3160    0.0000 O   0  0
   29.4780   -9.5540    0.0000 O   0  0
   31.6210   -9.9660    0.0000 O   0  0
   25.9050  -10.7910    0.0000 C   0  0
   25.1910  -11.2040    0.0000 C   0  0
   24.4760  -10.7910    0.0000 C   0  0
   23.7620  -11.2040    0.0000 C   0  0
   23.0470  -10.7910    0.0000 C   0  0
   22.3330  -11.2040    0.0000 C   0  0
   21.6180  -10.7910    0.0000 C   0  0
   20.9040  -11.2040    0.0000 C   0  0
   20.1900  -10.7910    0.0000 C   0  0
   20.1900   -9.9660    0.0000 C   0  0
   20.9040   -9.5540    0.0000 C   0  0
   21.6180   -9.9660    0.0000 C   0  0
   22.3330   -9.5540    0.0000 C   0  0
   23.0470   -9.9660    0.0000 C   0  0
   23.7620   -9.5540    0.0000 C   0  0
   24.4760   -9.9660    0.0000 C   0  0
   25.1910   -9.5540    0.0000 C   0  0
   25.9050   -9.9660    0.0000 C   0  0
   26.6200   -9.5540    0.0000 C   0  0
   27.3340   -9.9660    0.0000 C   0  0
   28.0490   -9.5540    0.0000 C   0  0
   28.7630   -9.9660    0.0000 C   0  0
   28.7630  -10.7910    0.0000 O   0  0
   44.4820   -9.9660    0.0000 C   0  0
   43.7670   -9.5540    0.0000 C   0  0
   43.0530   -9.9660    0.0000 C   0  0
   42.3380   -9.5540    0.0000 C   0  0
   41.6240   -9.9660    0.0000 C   0  0
   40.9090   -9.5540    0.0000 C   0  0
   40.1950   -9.9660    0.0000 C   0  0
   39.4800   -9.5540    0.0000 C   0  0
   38.7660   -9.9660    0.0000 C   0  0
   38.0510   -9.5540    0.0000 C   0  0
   37.3370   -9.9660    0.0000 C   0  0
   36.6220   -9.5540    0.0000 C   0  0
   35.9080   -9.9660    0.0000 C   0  0
   35.1930   -9.5540    0.0000 C   0  0
   34.4790   -9.9660    0.0000 C   0  0
   33.7640   -9.5540    0.0000 C   0  0
   33.0500   -9.9660    0.0000 C   0  0
   32.3360   -9.5540    0.0000 C   0  0
   32.3360   -8.7290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:0/0:0)

> <Source_Id>
HMDB07622

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14307

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.2490   -2.0510    0.0000 C   0  0
   29.2490   -1.2260    0.0000 C   0  0  1  0  0  0
   28.5350   -0.8140    0.0000 C   0  0
   29.9640   -2.4640    0.0000 O   0  0
   27.8200   -1.2260    0.0000 O   0  0
   29.9640   -0.8140    0.0000 O   0  0
   20.6760   -6.1760    0.0000 C   0  0
   19.9610   -5.7640    0.0000 C   0  0
   19.9610   -4.9390    0.0000 C   0  0
   19.2470   -4.5260    0.0000 C   0  0
   19.2470   -3.7010    0.0000 C   0  0
   18.5320   -3.2890    0.0000 C   0  0
   18.5320   -2.4640    0.0000 C   0  0
   17.8180   -2.0510    0.0000 C   0  0
   17.8180   -1.2260    0.0000 C   0  0
   18.5320   -0.8140    0.0000 C   0  0
   19.2470   -1.2260    0.0000 C   0  0
   19.9610   -0.8140    0.0000 C   0  0
   20.6760   -1.2260    0.0000 C   0  0
   21.3900   -0.8140    0.0000 C   0  0
   22.1050   -1.2260    0.0000 C   0  0
   22.8190   -0.8140    0.0000 C   0  0
   23.5340   -1.2260    0.0000 C   0  0
   24.2480   -0.8140    0.0000 C   0  0
   24.9620   -1.2260    0.0000 C   0  0
   25.6770   -0.8140    0.0000 C   0  0
   26.3910   -1.2260    0.0000 C   0  0
   27.1060   -0.8140    0.0000 C   0  0
   27.1060    0.0110    0.0000 O   0  0
   36.3940    2.8990    0.0000 C   0  0
   37.1080    2.4860    0.0000 C   0  0
   37.1080    1.6610    0.0000 C   0  0
   37.8230    1.2490    0.0000 C   0  0
   37.8230    0.4240    0.0000 C   0  0
   38.5370    0.0110    0.0000 C   0  0
   38.5370   -0.8140    0.0000 C   0  0
   37.8230   -1.2260    0.0000 C   0  0
   37.1080   -0.8140    0.0000 C   0  0
   36.3940   -1.2260    0.0000 C   0  0
   35.6800   -0.8140    0.0000 C   0  0
   34.9650   -1.2260    0.0000 C   0  0
   34.2510   -0.8140    0.0000 C   0  0
   33.5360   -1.2260    0.0000 C   0  0
   32.8220   -0.8140    0.0000 C   0  0
   32.1070   -1.2260    0.0000 C   0  0
   31.3930   -0.8140    0.0000 C   0  0
   30.6780   -1.2260    0.0000 C   0  0
   30.6780   -2.0510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07623

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14308

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.8700   -2.0370    0.0000 C   0  0
   28.8700   -1.2120    0.0000 C   0  0  1  0  0  0
   28.1560   -0.7990    0.0000 C   0  0
   29.5850   -2.4490    0.0000 O   0  0
   27.4420   -1.2120    0.0000 O   0  0
   29.5850   -0.7990    0.0000 O   0  0
   20.2970   -6.1620    0.0000 C   0  0
   19.5820   -5.7490    0.0000 C   0  0
   19.5820   -4.9240    0.0000 C   0  0
   18.8680   -4.5120    0.0000 C   0  0
   18.8680   -3.6860    0.0000 C   0  0
   18.1530   -3.2740    0.0000 C   0  0
   18.1530   -2.4490    0.0000 C   0  0
   17.4390   -2.0370    0.0000 C   0  0
   17.4390   -1.2120    0.0000 C   0  0
   18.1530   -0.7990    0.0000 C   0  0
   18.8680   -1.2120    0.0000 C   0  0
   19.5820   -0.7990    0.0000 C   0  0
   20.2970   -1.2120    0.0000 C   0  0
   21.0110   -0.7990    0.0000 C   0  0
   21.7260   -1.2120    0.0000 C   0  0
   22.4400   -0.7990    0.0000 C   0  0
   23.1550   -1.2120    0.0000 C   0  0
   23.8690   -0.7990    0.0000 C   0  0
   24.5840   -1.2120    0.0000 C   0  0
   25.2980   -0.7990    0.0000 C   0  0
   26.0130   -1.2120    0.0000 C   0  0
   26.7270   -0.7990    0.0000 C   0  0
   26.7270    0.0260    0.0000 O   0  0
   33.8720    4.1510    0.0000 C   0  0
   34.5860    3.7380    0.0000 C   0  0
   34.5860    2.9140    0.0000 C   0  0
   35.3010    2.5010    0.0000 C   0  0
   35.3010    1.6760    0.0000 C   0  0
   36.0150    1.2640    0.0000 C   0  0
   36.0150    0.4380    0.0000 C   0  0
   36.7300    0.0260    0.0000 C   0  0
   36.7300   -0.7990    0.0000 C   0  0
   36.0150   -1.2120    0.0000 C   0  0
   35.3010   -0.7990    0.0000 C   0  0
   34.5860   -1.2120    0.0000 C   0  0
   33.8720   -0.7990    0.0000 C   0  0
   33.1570   -1.2120    0.0000 C   0  0
   32.4430   -0.7990    0.0000 C   0  0
   31.7280   -1.2120    0.0000 C   0  0
   31.0140   -0.7990    0.0000 C   0  0
   30.2990   -1.2120    0.0000 C   0  0
   30.2990   -2.0370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07624

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14309

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.0470   -2.1090    0.0000 C   0  0
   29.0470   -1.2840    0.0000 C   0  0  1  0  0  0
   28.3330   -0.8720    0.0000 C   0  0
   29.7620   -2.5220    0.0000 O   0  0
   27.6180   -1.2840    0.0000 O   0  0
   29.7620   -0.8720    0.0000 O   0  0
   20.4740   -6.2340    0.0000 C   0  0
   19.7590   -5.8220    0.0000 C   0  0
   19.7590   -4.9970    0.0000 C   0  0
   19.0450   -4.5840    0.0000 C   0  0
   19.0450   -3.7590    0.0000 C   0  0
   18.3300   -3.3470    0.0000 C   0  0
   18.3300   -2.5220    0.0000 C   0  0
   17.6160   -2.1090    0.0000 C   0  0
   17.6160   -1.2840    0.0000 C   0  0
   18.3300   -0.8720    0.0000 C   0  0
   19.0450   -1.2840    0.0000 C   0  0
   19.7590   -0.8720    0.0000 C   0  0
   20.4740   -1.2840    0.0000 C   0  0
   21.1880   -0.8720    0.0000 C   0  0
   21.9020   -1.2840    0.0000 C   0  0
   22.6170   -0.8720    0.0000 C   0  0
   23.3320   -1.2840    0.0000 C   0  0
   24.0460   -0.8720    0.0000 C   0  0
   24.7600   -1.2840    0.0000 C   0  0
   25.4750   -0.8720    0.0000 C   0  0
   26.1890   -1.2840    0.0000 C   0  0
   26.9040   -0.8720    0.0000 C   0  0
   26.9040   -0.0470    0.0000 O   0  0
   34.0480    1.6030    0.0000 C   0  0
   34.7630    1.1910    0.0000 C   0  0
   35.4780    1.6030    0.0000 C   0  0
   36.1920    1.1910    0.0000 C   0  0
   36.9060    1.6030    0.0000 C   0  0
   37.6210    1.1910    0.0000 C   0  0
   37.6210    0.3660    0.0000 C   0  0
   36.9060   -0.0470    0.0000 C   0  0
   36.9060   -0.8720    0.0000 C   0  0
   36.1920   -1.2840    0.0000 C   0  0
   35.4780   -0.8720    0.0000 C   0  0
   34.7630   -1.2840    0.0000 C   0  0
   34.0480   -0.8720    0.0000 C   0  0
   33.3340   -1.2840    0.0000 C   0  0
   32.6200   -0.8720    0.0000 C   0  0
   31.9050   -1.2840    0.0000 C   0  0
   31.1910   -0.8720    0.0000 C   0  0
   30.4760   -1.2840    0.0000 C   0  0
   30.4760   -2.1090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07625

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14310

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   30.1740   -7.6850    0.0000 C   0  0
   30.1740   -8.5100    0.0000 C   0  0  1  0  0  0
   29.4600   -8.9230    0.0000 C   0  0
   30.8890   -7.2730    0.0000 O   0  0
   28.7450   -8.5100    0.0000 O   0  0
   30.8890   -8.9230    0.0000 O   0  0
   25.1730   -9.7480    0.0000 C   0  0
   24.4580  -10.1600    0.0000 C   0  0
   23.7440   -9.7480    0.0000 C   0  0
   23.0300  -10.1600    0.0000 C   0  0
   22.3150   -9.7480    0.0000 C   0  0
   21.6010  -10.1600    0.0000 C   0  0
   20.8860   -9.7480    0.0000 C   0  0
   20.1720  -10.1600    0.0000 C   0  0
   19.4570   -9.7480    0.0000 C   0  0
   19.4570   -8.9230    0.0000 C   0  0
   20.1720   -8.5100    0.0000 C   0  0
   20.8860   -8.9230    0.0000 C   0  0
   21.6010   -8.5100    0.0000 C   0  0
   22.3150   -8.9230    0.0000 C   0  0
   23.0300   -8.5100    0.0000 C   0  0
   23.7440   -8.9230    0.0000 C   0  0
   24.4580   -8.5100    0.0000 C   0  0
   25.1730   -8.9230    0.0000 C   0  0
   25.8870   -8.5100    0.0000 C   0  0
   26.6020   -8.9230    0.0000 C   0  0
   27.3160   -8.5100    0.0000 C   0  0
   28.0310   -8.9230    0.0000 C   0  0
   28.0310   -9.7480    0.0000 O   0  0
   33.0320   -7.6850    0.0000 C   0  0
   33.7470   -7.2730    0.0000 C   0  0
   33.7470   -6.4480    0.0000 C   0  0
   34.4610   -6.0350    0.0000 C   0  0
   34.4610   -5.2100    0.0000 C   0  0
   35.1760   -4.7980    0.0000 C   0  0
   35.8900   -5.2100    0.0000 C   0  0
   35.8900   -6.0350    0.0000 C   0  0
   36.6040   -6.4480    0.0000 C   0  0
   36.6040   -7.2730    0.0000 C   0  0
   35.8900   -7.6850    0.0000 C   0  0
   35.8900   -8.5100    0.0000 C   0  0
   35.1760   -8.9230    0.0000 C   0  0
   34.4610   -8.5100    0.0000 C   0  0
   33.7470   -8.9230    0.0000 C   0  0
   33.0320   -8.5100    0.0000 C   0  0
   32.3180   -8.9230    0.0000 C   0  0
   31.6030   -8.5100    0.0000 C   0  0
   31.6030   -7.6850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07626

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14311

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.0470   -2.0010    0.0000 C   0  0
   29.0470   -1.1760    0.0000 C   0  0  1  0  0  0
   28.3330   -0.7640    0.0000 C   0  0
   29.7620   -2.4140    0.0000 O   0  0
   27.6180   -1.1760    0.0000 O   0  0
   29.7620   -0.7640    0.0000 O   0  0
   20.4740   -6.1260    0.0000 C   0  0
   19.7590   -5.7140    0.0000 C   0  0
   19.7590   -4.8890    0.0000 C   0  0
   19.0450   -4.4760    0.0000 C   0  0
   19.0450   -3.6510    0.0000 C   0  0
   18.3300   -3.2390    0.0000 C   0  0
   18.3300   -2.4140    0.0000 C   0  0
   17.6160   -2.0010    0.0000 C   0  0
   17.6160   -1.1760    0.0000 C   0  0
   18.3300   -0.7640    0.0000 C   0  0
   19.0450   -1.1760    0.0000 C   0  0
   19.7590   -0.7640    0.0000 C   0  0
   20.4740   -1.1760    0.0000 C   0  0
   21.1880   -0.7640    0.0000 C   0  0
   21.9020   -1.1760    0.0000 C   0  0
   22.6170   -0.7640    0.0000 C   0  0
   23.3320   -1.1760    0.0000 C   0  0
   24.0460   -0.7640    0.0000 C   0  0
   24.7600   -1.1760    0.0000 C   0  0
   25.4750   -0.7640    0.0000 C   0  0
   26.1890   -1.1760    0.0000 C   0  0
   26.9040   -0.7640    0.0000 C   0  0
   26.9040    0.0610    0.0000 O   0  0
   34.7630    2.9490    0.0000 C   0  0
   35.4780    2.5360    0.0000 C   0  0
   36.1920    2.9490    0.0000 C   0  0
   36.9060    2.5360    0.0000 C   0  0
   36.9060    1.7110    0.0000 C   0  0
   37.6210    1.2990    0.0000 C   0  0
   37.6210    0.4740    0.0000 C   0  0
   36.9060    0.0610    0.0000 C   0  0
   36.9060   -0.7640    0.0000 C   0  0
   36.1920   -1.1760    0.0000 C   0  0
   35.4780   -0.7640    0.0000 C   0  0
   34.7630   -1.1760    0.0000 C   0  0
   34.0480   -0.7640    0.0000 C   0  0
   33.3340   -1.1760    0.0000 C   0  0
   32.6200   -0.7640    0.0000 C   0  0
   31.9050   -1.1760    0.0000 C   0  0
   31.1910   -0.7640    0.0000 C   0  0
   30.4760   -1.1760    0.0000 C   0  0
   30.4760   -2.0010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07627

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14312

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   30.1740   -7.5600    0.0000 C   0  0
   30.1740   -8.3850    0.0000 C   0  0  1  0  0  0
   29.4600   -8.7980    0.0000 C   0  0
   30.8890   -7.1480    0.0000 O   0  0
   28.7450   -8.3850    0.0000 O   0  0
   30.8890   -8.7980    0.0000 O   0  0
   25.1730   -9.6220    0.0000 C   0  0
   24.4580  -10.0350    0.0000 C   0  0
   23.7440   -9.6220    0.0000 C   0  0
   23.0300  -10.0350    0.0000 C   0  0
   22.3150   -9.6220    0.0000 C   0  0
   21.6010  -10.0350    0.0000 C   0  0
   20.8860   -9.6220    0.0000 C   0  0
   20.1720  -10.0350    0.0000 C   0  0
   19.4570   -9.6220    0.0000 C   0  0
   19.4570   -8.7980    0.0000 C   0  0
   20.1720   -8.3850    0.0000 C   0  0
   20.8860   -8.7980    0.0000 C   0  0
   21.6010   -8.3850    0.0000 C   0  0
   22.3150   -8.7980    0.0000 C   0  0
   23.0300   -8.3850    0.0000 C   0  0
   23.7440   -8.7980    0.0000 C   0  0
   24.4580   -8.3850    0.0000 C   0  0
   25.1730   -8.7980    0.0000 C   0  0
   25.8870   -8.3850    0.0000 C   0  0
   26.6020   -8.7980    0.0000 C   0  0
   27.3160   -8.3850    0.0000 C   0  0
   28.0310   -8.7980    0.0000 C   0  0
   28.0310   -9.6220    0.0000 O   0  0
   32.3180   -6.3220    0.0000 C   0  0
   33.0320   -5.9100    0.0000 C   0  0
   33.0320   -5.0850    0.0000 C   0  0
   33.7470   -4.6720    0.0000 C   0  0
   34.4610   -5.0850    0.0000 C   0  0
   35.1760   -4.6720    0.0000 C   0  0
   35.8900   -5.0850    0.0000 C   0  0
   35.8900   -5.9100    0.0000 C   0  0
   36.6040   -6.3220    0.0000 C   0  0
   36.6040   -7.1480    0.0000 C   0  0
   35.8900   -7.5600    0.0000 C   0  0
   35.8900   -8.3850    0.0000 C   0  0
   35.1760   -8.7980    0.0000 C   0  0
   34.4610   -8.3850    0.0000 C   0  0
   33.7470   -8.7980    0.0000 C   0  0
   33.0320   -8.3850    0.0000 C   0  0
   32.3180   -8.7980    0.0000 C   0  0
   31.6030   -8.3850    0.0000 C   0  0
   31.6030   -7.5600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07628

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14313

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.1320   -9.0450    0.0000 C   0  0
   31.1320   -9.8700    0.0000 C   0  0  1  0  0  0
   30.4170  -10.2820    0.0000 C   0  0
   31.8460   -8.6320    0.0000 O   0  0
   29.7030   -9.8700    0.0000 O   0  0
   31.8460  -10.2820    0.0000 O   0  0
   26.1300  -11.1080    0.0000 C   0  0
   25.4160  -11.5200    0.0000 C   0  0
   24.7010  -11.1080    0.0000 C   0  0
   23.9870  -11.5200    0.0000 C   0  0
   23.2720  -11.1080    0.0000 C   0  0
   22.5580  -11.5200    0.0000 C   0  0
   21.8430  -11.1080    0.0000 C   0  0
   21.1290  -11.5200    0.0000 C   0  0
   20.4140  -11.1080    0.0000 C   0  0
   20.4140  -10.2820    0.0000 C   0  0
   21.1290   -9.8700    0.0000 C   0  0
   21.8430  -10.2820    0.0000 C   0  0
   22.5580   -9.8700    0.0000 C   0  0
   23.2720  -10.2820    0.0000 C   0  0
   23.9870   -9.8700    0.0000 C   0  0
   24.7010  -10.2820    0.0000 C   0  0
   25.4160   -9.8700    0.0000 C   0  0
   26.1300  -10.2820    0.0000 C   0  0
   26.8450   -9.8700    0.0000 C   0  0
   27.5590  -10.2820    0.0000 C   0  0
   28.2740   -9.8700    0.0000 C   0  0
   28.9880  -10.2820    0.0000 C   0  0
   28.9880  -11.1080    0.0000 O   0  0
   46.1350  -10.2820    0.0000 C   0  0
   45.4210   -9.8700    0.0000 C   0  0
   44.7060  -10.2820    0.0000 C   0  0
   43.9920   -9.8700    0.0000 C   0  0
   43.2780  -10.2820    0.0000 C   0  0
   42.5630   -9.8700    0.0000 C   0  0
   41.8490  -10.2820    0.0000 C   0  0
   41.1340   -9.8700    0.0000 C   0  0
   40.4200  -10.2820    0.0000 C   0  0
   39.7050   -9.8700    0.0000 C   0  0
   38.9910  -10.2820    0.0000 C   0  0
   38.2760   -9.8700    0.0000 C   0  0
   37.5620  -10.2820    0.0000 C   0  0
   36.8470   -9.8700    0.0000 C   0  0
   36.1330  -10.2820    0.0000 C   0  0
   35.4180   -9.8700    0.0000 C   0  0
   34.7040  -10.2820    0.0000 C   0  0
   33.9890   -9.8700    0.0000 C   0  0
   33.2750  -10.2820    0.0000 C   0  0
   32.5600   -9.8700    0.0000 C   0  0
   32.5600   -9.0450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:0/0:0)

> <Source_Id>
HMDB07629

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14314

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.1310   -1.7430    0.0000 C   0  0
   29.1310   -0.9180    0.0000 C   0  0  1  0  0  0
   28.4160   -0.5060    0.0000 C   0  0
   29.8460   -2.1560    0.0000 O   0  0
   27.7020   -0.9180    0.0000 O   0  0
   29.8460   -0.5060    0.0000 O   0  0
   20.5570   -5.8680    0.0000 C   0  0
   19.8430   -5.4560    0.0000 C   0  0
   19.8430   -4.6310    0.0000 C   0  0
   19.1280   -4.2180    0.0000 C   0  0
   19.1280   -3.3930    0.0000 C   0  0
   18.4140   -2.9810    0.0000 C   0  0
   18.4140   -2.1560    0.0000 C   0  0
   17.7000   -1.7430    0.0000 C   0  0
   17.7000   -0.9180    0.0000 C   0  0
   18.4140   -0.5060    0.0000 C   0  0
   19.1280   -0.9180    0.0000 C   0  0
   19.8430   -0.5060    0.0000 C   0  0
   20.5570   -0.9180    0.0000 C   0  0
   21.2720   -0.5060    0.0000 C   0  0
   21.9860   -0.9180    0.0000 C   0  0
   22.7010   -0.5060    0.0000 C   0  0
   23.4150   -0.9180    0.0000 C   0  0
   24.1300   -0.5060    0.0000 C   0  0
   24.8440   -0.9180    0.0000 C   0  0
   25.5590   -0.5060    0.0000 C   0  0
   26.2730   -0.9180    0.0000 C   0  0
   26.9880   -0.5060    0.0000 C   0  0
   26.9880    0.3190    0.0000 O   0  0
   35.5610    4.4440    0.0000 C   0  0
   36.2760    4.0320    0.0000 C   0  0
   36.2760    3.2070    0.0000 C   0  0
   36.9900    2.7940    0.0000 C   0  0
   36.9900    1.9690    0.0000 C   0  0
   37.7050    1.5570    0.0000 C   0  0
   37.7050    0.7320    0.0000 C   0  0
   38.4190    0.3190    0.0000 C   0  0
   38.4190   -0.5060    0.0000 C   0  0
   37.7050   -0.9180    0.0000 C   0  0
   36.9900   -0.5060    0.0000 C   0  0
   36.2760   -0.9180    0.0000 C   0  0
   35.5610   -0.5060    0.0000 C   0  0
   34.8470   -0.9180    0.0000 C   0  0
   34.1320   -0.5060    0.0000 C   0  0
   33.4180   -0.9180    0.0000 C   0  0
   32.7030   -0.5060    0.0000 C   0  0
   31.9890   -0.9180    0.0000 C   0  0
   31.2740   -0.5060    0.0000 C   0  0
   30.5600   -0.9180    0.0000 C   0  0
   30.5600   -1.7430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07630

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14315

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.3010   -1.8130    0.0000 C   0  0
   29.3010   -0.9880    0.0000 C   0  0  1  0  0  0
   28.5860   -0.5760    0.0000 C   0  0
   30.0150   -2.2260    0.0000 O   0  0
   27.8720   -0.9880    0.0000 O   0  0
   30.0150   -0.5760    0.0000 O   0  0
   20.7270   -5.9380    0.0000 C   0  0
   20.0130   -5.5260    0.0000 C   0  0
   20.0130   -4.7010    0.0000 C   0  0
   19.2980   -4.2880    0.0000 C   0  0
   19.2980   -3.4630    0.0000 C   0  0
   18.5840   -3.0510    0.0000 C   0  0
   18.5840   -2.2260    0.0000 C   0  0
   17.8690   -1.8130    0.0000 C   0  0
   17.8690   -0.9880    0.0000 C   0  0
   18.5840   -0.5760    0.0000 C   0  0
   19.2980   -0.9880    0.0000 C   0  0
   20.0130   -0.5760    0.0000 C   0  0
   20.7270   -0.9880    0.0000 C   0  0
   21.4420   -0.5760    0.0000 C   0  0
   22.1560   -0.9880    0.0000 C   0  0
   22.8710   -0.5760    0.0000 C   0  0
   23.5850   -0.9880    0.0000 C   0  0
   24.3000   -0.5760    0.0000 C   0  0
   25.0140   -0.9880    0.0000 C   0  0
   25.7280   -0.5760    0.0000 C   0  0
   26.4430   -0.9880    0.0000 C   0  0
   27.1570   -0.5760    0.0000 C   0  0
   27.1570    0.2490    0.0000 O   0  0
   35.7310    1.8990    0.0000 C   0  0
   36.4460    1.4870    0.0000 C   0  0
   37.1600    1.8990    0.0000 C   0  0
   37.8740    1.4870    0.0000 C   0  0
   38.5890    1.8990    0.0000 C   0  0
   39.3030    1.4870    0.0000 C   0  0
   39.3030    0.6620    0.0000 C   0  0
   38.5890    0.2490    0.0000 C   0  0
   38.5890   -0.5760    0.0000 C   0  0
   37.8740   -0.9880    0.0000 C   0  0
   37.1600   -0.5760    0.0000 C   0  0
   36.4460   -0.9880    0.0000 C   0  0
   35.7310   -0.5760    0.0000 C   0  0
   35.0170   -0.9880    0.0000 C   0  0
   34.3020   -0.5760    0.0000 C   0  0
   33.5880   -0.9880    0.0000 C   0  0
   32.8730   -0.5760    0.0000 C   0  0
   32.1590   -0.9880    0.0000 C   0  0
   31.4440   -0.5760    0.0000 C   0  0
   30.7300   -0.9880    0.0000 C   0  0
   30.7300   -1.8130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07631

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14316

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.7720   -1.7520    0.0000 C   0  0
   27.7720   -0.9260    0.0000 C   0  0  1  0  0  0
   27.0580   -0.5140    0.0000 C   0  0
   28.4870   -2.1640    0.0000 O   0  0
   26.3430   -0.9260    0.0000 O   0  0
   28.4870   -0.5140    0.0000 O   0  0
   19.1980   -5.8760    0.0000 C   0  0
   18.4840   -5.4640    0.0000 C   0  0
   18.4840   -4.6390    0.0000 C   0  0
   17.7700   -4.2260    0.0000 C   0  0
   17.7700   -3.4020    0.0000 C   0  0
   17.0550   -2.9890    0.0000 C   0  0
   17.0550   -2.1640    0.0000 C   0  0
   16.3410   -1.7520    0.0000 C   0  0
   16.3410   -0.9260    0.0000 C   0  0
   17.0550   -0.5140    0.0000 C   0  0
   17.7700   -0.9260    0.0000 C   0  0
   18.4840   -0.5140    0.0000 C   0  0
   19.1980   -0.9260    0.0000 C   0  0
   19.9130   -0.5140    0.0000 C   0  0
   20.6280   -0.9260    0.0000 C   0  0
   21.3420   -0.5140    0.0000 C   0  0
   22.0560   -0.9260    0.0000 C   0  0
   22.7710   -0.5140    0.0000 C   0  0
   23.4850   -0.9260    0.0000 C   0  0
   24.2000   -0.5140    0.0000 C   0  0
   24.9140   -0.9260    0.0000 C   0  0
   25.6290   -0.5140    0.0000 C   0  0
   25.6290    0.3110    0.0000 O   0  0
   28.4870    6.9110    0.0000 C   0  0
   29.2010    6.4980    0.0000 C   0  0
   29.2010    5.6740    0.0000 C   0  0
   29.9160    5.2610    0.0000 C   0  0
   29.9160    4.4360    0.0000 C   0  0
   30.6300    4.0240    0.0000 C   0  0
   30.6300    3.1980    0.0000 C   0  0
   31.3440    2.7860    0.0000 C   0  0
   32.0590    3.1980    0.0000 C   0  0
   32.7740    2.7860    0.0000 C   0  0
   32.7740    1.9610    0.0000 C   0  0
   33.4880    1.5480    0.0000 C   0  0
   33.4880    0.7240    0.0000 C   0  0
   32.7740    0.3110    0.0000 C   0  0
   32.7740   -0.5140    0.0000 C   0  0
   32.0590   -0.9260    0.0000 C   0  0
   31.3440   -0.5140    0.0000 C   0  0
   30.6300   -0.9260    0.0000 C   0  0
   29.9160   -0.5140    0.0000 C   0  0
   29.2010   -0.9260    0.0000 C   0  0
   29.2010   -1.7520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07632

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14317

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   30.4280   -8.0420    0.0000 C   0  0
   30.4280   -8.8670    0.0000 C   0  0  1  0  0  0
   29.7130   -9.2800    0.0000 C   0  0
   31.1420   -7.6300    0.0000 O   0  0
   28.9990   -8.8670    0.0000 O   0  0
   31.1420   -9.2800    0.0000 O   0  0
   25.4260  -10.1050    0.0000 C   0  0
   24.7120  -10.5170    0.0000 C   0  0
   23.9980  -10.1050    0.0000 C   0  0
   23.2830  -10.5170    0.0000 C   0  0
   22.5690  -10.1050    0.0000 C   0  0
   21.8540  -10.5170    0.0000 C   0  0
   21.1400  -10.1050    0.0000 C   0  0
   20.4250  -10.5170    0.0000 C   0  0
   19.7110  -10.1050    0.0000 C   0  0
   19.7110   -9.2800    0.0000 C   0  0
   20.4250   -8.8670    0.0000 C   0  0
   21.1400   -9.2800    0.0000 C   0  0
   21.8540   -8.8670    0.0000 C   0  0
   22.5690   -9.2800    0.0000 C   0  0
   23.2830   -8.8670    0.0000 C   0  0
   23.9980   -9.2800    0.0000 C   0  0
   24.7120   -8.8670    0.0000 C   0  0
   25.4260   -9.2800    0.0000 C   0  0
   26.1410   -8.8670    0.0000 C   0  0
   26.8560   -9.2800    0.0000 C   0  0
   27.5700   -8.8670    0.0000 C   0  0
   28.2840   -9.2800    0.0000 C   0  0
   28.2840  -10.1050    0.0000 O   0  0
   34.7150   -8.0420    0.0000 C   0  0
   35.4290   -7.6300    0.0000 C   0  0
   35.4290   -6.8050    0.0000 C   0  0
   36.1440   -6.3920    0.0000 C   0  0
   36.1440   -5.5670    0.0000 C   0  0
   36.8580   -5.1550    0.0000 C   0  0
   37.5720   -5.5670    0.0000 C   0  0
   37.5720   -6.3920    0.0000 C   0  0
   38.2870   -6.8050    0.0000 C   0  0
   38.2870   -7.6300    0.0000 C   0  0
   37.5720   -8.0420    0.0000 C   0  0
   37.5720   -8.8670    0.0000 C   0  0
   36.8580   -9.2800    0.0000 C   0  0
   36.1440   -8.8670    0.0000 C   0  0
   35.4290   -9.2800    0.0000 C   0  0
   34.7150   -8.8670    0.0000 C   0  0
   34.0000   -9.2800    0.0000 C   0  0
   33.2860   -8.8670    0.0000 C   0  0
   32.5710   -9.2800    0.0000 C   0  0
   31.8570   -8.8670    0.0000 C   0  0
   31.8570   -8.0420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07633

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14318

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.1360   -2.1020    0.0000 C   0  0
   28.1360   -1.2770    0.0000 C   0  0  1  0  0  0
   27.4220   -0.8640    0.0000 C   0  0
   28.8510   -2.5140    0.0000 O   0  0
   26.7070   -1.2770    0.0000 O   0  0
   28.8510   -0.8640    0.0000 O   0  0
   19.5620   -6.2270    0.0000 C   0  0
   18.8480   -5.8140    0.0000 C   0  0
   18.8480   -4.9890    0.0000 C   0  0
   18.1340   -4.5770    0.0000 C   0  0
   18.1340   -3.7520    0.0000 C   0  0
   17.4190   -3.3390    0.0000 C   0  0
   17.4190   -2.5140    0.0000 C   0  0
   16.7050   -2.1020    0.0000 C   0  0
   16.7050   -1.2770    0.0000 C   0  0
   17.4190   -0.8640    0.0000 C   0  0
   18.1340   -1.2770    0.0000 C   0  0
   18.8480   -0.8640    0.0000 C   0  0
   19.5620   -1.2770    0.0000 C   0  0
   20.2770   -0.8640    0.0000 C   0  0
   20.9910   -1.2770    0.0000 C   0  0
   21.7060   -0.8640    0.0000 C   0  0
   22.4200   -1.2770    0.0000 C   0  0
   23.1350   -0.8640    0.0000 C   0  0
   23.8490   -1.2770    0.0000 C   0  0
   24.5640   -0.8640    0.0000 C   0  0
   25.2780   -1.2770    0.0000 C   0  0
   25.9930   -0.8640    0.0000 C   0  0
   25.9930   -0.0390    0.0000 O   0  0
   32.4230    0.3730    0.0000 C   0  0
   31.7080   -0.0390    0.0000 C   0  0
   30.9940    0.3730    0.0000 C   0  0
   30.9940    1.1980    0.0000 C   0  0
   30.2800    1.6110    0.0000 C   0  0
   30.2800    2.4360    0.0000 C   0  0
   30.9940    2.8480    0.0000 C   0  0
   31.7080    2.4360    0.0000 C   0  0
   32.4230    2.8480    0.0000 C   0  0
   33.1370    2.4360    0.0000 C   0  0
   33.1370    1.6110    0.0000 C   0  0
   33.8520    1.1980    0.0000 C   0  0
   33.8520    0.3730    0.0000 C   0  0
   33.1370   -0.0390    0.0000 C   0  0
   33.1370   -0.8640    0.0000 C   0  0
   32.4230   -1.2770    0.0000 C   0  0
   31.7080   -0.8640    0.0000 C   0  0
   30.9940   -1.2770    0.0000 C   0  0
   30.2800   -0.8640    0.0000 C   0  0
   29.5650   -1.2770    0.0000 C   0  0
   29.5650   -2.1020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07634

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14319

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   30.4280   -7.9220    0.0000 C   0  0
   30.4280   -8.7470    0.0000 C   0  0  1  0  0  0
   29.7130   -9.1600    0.0000 C   0  0
   31.1420   -7.5100    0.0000 O   0  0
   28.9990   -8.7470    0.0000 O   0  0
   31.1420   -9.1600    0.0000 O   0  0
   25.4260   -9.9850    0.0000 C   0  0
   24.7120  -10.3970    0.0000 C   0  0
   23.9980   -9.9850    0.0000 C   0  0
   23.2830  -10.3970    0.0000 C   0  0
   22.5690   -9.9850    0.0000 C   0  0
   21.8540  -10.3970    0.0000 C   0  0
   21.1400   -9.9850    0.0000 C   0  0
   20.4250  -10.3970    0.0000 C   0  0
   19.7110   -9.9850    0.0000 C   0  0
   19.7110   -9.1600    0.0000 C   0  0
   20.4250   -8.7470    0.0000 C   0  0
   21.1400   -9.1600    0.0000 C   0  0
   21.8540   -8.7470    0.0000 C   0  0
   22.5690   -9.1600    0.0000 C   0  0
   23.2830   -8.7470    0.0000 C   0  0
   23.9980   -9.1600    0.0000 C   0  0
   24.7120   -8.7470    0.0000 C   0  0
   25.4260   -9.1600    0.0000 C   0  0
   26.1410   -8.7470    0.0000 C   0  0
   26.8560   -9.1600    0.0000 C   0  0
   27.5700   -8.7470    0.0000 C   0  0
   28.2840   -9.1600    0.0000 C   0  0
   28.2840   -9.9850    0.0000 O   0  0
   34.0000   -6.6850    0.0000 C   0  0
   34.7150   -6.2720    0.0000 C   0  0
   34.7150   -5.4470    0.0000 C   0  0
   35.4290   -5.0350    0.0000 C   0  0
   36.1440   -5.4470    0.0000 C   0  0
   36.8580   -5.0350    0.0000 C   0  0
   37.5720   -5.4470    0.0000 C   0  0
   37.5720   -6.2720    0.0000 C   0  0
   38.2870   -6.6850    0.0000 C   0  0
   38.2870   -7.5100    0.0000 C   0  0
   37.5720   -7.9220    0.0000 C   0  0
   37.5720   -8.7470    0.0000 C   0  0
   36.8580   -9.1600    0.0000 C   0  0
   36.1440   -8.7470    0.0000 C   0  0
   35.4290   -9.1600    0.0000 C   0  0
   34.7150   -8.7470    0.0000 C   0  0
   34.0000   -9.1600    0.0000 C   0  0
   33.2860   -8.7470    0.0000 C   0  0
   32.5710   -9.1600    0.0000 C   0  0
   31.8570   -8.7470    0.0000 C   0  0
   31.8570   -7.9220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07635

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14320

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.0390   -2.1660    0.0000 C   0  0
   28.0390   -1.3410    0.0000 C   0  0  1  0  0  0
   27.3250   -0.9280    0.0000 C   0  0
   28.7540   -2.5780    0.0000 O   0  0
   26.6100   -1.3410    0.0000 O   0  0
   28.7540   -0.9280    0.0000 O   0  0
   19.4650   -6.2910    0.0000 C   0  0
   18.7510   -5.8780    0.0000 C   0  0
   18.7510   -5.0530    0.0000 C   0  0
   18.0360   -4.6410    0.0000 C   0  0
   18.0360   -3.8160    0.0000 C   0  0
   17.3220   -3.4030    0.0000 C   0  0
   17.3220   -2.5780    0.0000 C   0  0
   16.6080   -2.1660    0.0000 C   0  0
   16.6080   -1.3410    0.0000 C   0  0
   17.3220   -0.9280    0.0000 C   0  0
   18.0360   -1.3410    0.0000 C   0  0
   18.7510   -0.9280    0.0000 C   0  0
   19.4650   -1.3410    0.0000 C   0  0
   20.1800   -0.9280    0.0000 C   0  0
   20.8940   -1.3410    0.0000 C   0  0
   21.6090   -0.9280    0.0000 C   0  0
   22.3230   -1.3410    0.0000 C   0  0
   23.0380   -0.9280    0.0000 C   0  0
   23.7520   -1.3410    0.0000 C   0  0
   24.4670   -0.9280    0.0000 C   0  0
   25.1810   -1.3410    0.0000 C   0  0
   25.8960   -0.9280    0.0000 C   0  0
   25.8960   -0.1030    0.0000 O   0  0
   30.8970    0.3090    0.0000 C   0  0
   30.1820   -0.1030    0.0000 C   0  0
   29.4680    0.3090    0.0000 C   0  0
   29.4680    1.1340    0.0000 C   0  0
   30.1820    1.5470    0.0000 C   0  0
   30.1820    2.3720    0.0000 C   0  0
   30.8970    2.7840    0.0000 C   0  0
   31.6110    2.3720    0.0000 C   0  0
   32.3260    2.7840    0.0000 C   0  0
   33.0400    2.3720    0.0000 C   0  0
   33.0400    1.5470    0.0000 C   0  0
   33.7550    1.1340    0.0000 C   0  0
   33.7550    0.3090    0.0000 C   0  0
   33.0400   -0.1030    0.0000 C   0  0
   33.0400   -0.9280    0.0000 C   0  0
   32.3260   -1.3410    0.0000 C   0  0
   31.6110   -0.9280    0.0000 C   0  0
   30.8970   -1.3410    0.0000 C   0  0
   30.1820   -0.9280    0.0000 C   0  0
   29.4680   -1.3410    0.0000 C   0  0
   29.4680   -2.1660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07636

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14321

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.3320   -9.3640    0.0000 C   0  0
   31.3320  -10.1890    0.0000 C   0  0  1  0  0  0
   30.6180  -10.6020    0.0000 C   0  0
   32.0470   -8.9520    0.0000 O   0  0
   29.9030  -10.1890    0.0000 O   0  0
   32.0470  -10.6020    0.0000 O   0  0
   26.3310  -11.4270    0.0000 C   0  0
   25.6160  -11.8390    0.0000 C   0  0
   24.9020  -11.4270    0.0000 C   0  0
   24.1880  -11.8390    0.0000 C   0  0
   23.4730  -11.4270    0.0000 C   0  0
   22.7580  -11.8390    0.0000 C   0  0
   22.0440  -11.4270    0.0000 C   0  0
   21.3300  -11.8390    0.0000 C   0  0
   20.6150  -11.4270    0.0000 C   0  0
   20.6150  -10.6020    0.0000 C   0  0
   21.3300  -10.1890    0.0000 C   0  0
   22.0440  -10.6020    0.0000 C   0  0
   22.7580  -10.1890    0.0000 C   0  0
   23.4730  -10.6020    0.0000 C   0  0
   24.1880  -10.1890    0.0000 C   0  0
   24.9020  -10.6020    0.0000 C   0  0
   25.6160  -10.1890    0.0000 C   0  0
   26.3310  -10.6020    0.0000 C   0  0
   27.0450  -10.1890    0.0000 C   0  0
   27.7600  -10.6020    0.0000 C   0  0
   28.4740  -10.1890    0.0000 C   0  0
   29.1890  -10.6020    0.0000 C   0  0
   29.1890  -11.4270    0.0000 O   0  0
   47.7650  -10.6020    0.0000 C   0  0
   47.0500  -10.1890    0.0000 C   0  0
   46.3360  -10.6020    0.0000 C   0  0
   45.6220  -10.1890    0.0000 C   0  0
   44.9070  -10.6020    0.0000 C   0  0
   44.1930  -10.1890    0.0000 C   0  0
   43.4780  -10.6020    0.0000 C   0  0
   42.7640  -10.1890    0.0000 C   0  0
   42.0490  -10.6020    0.0000 C   0  0
   41.3350  -10.1890    0.0000 C   0  0
   40.6200  -10.6020    0.0000 C   0  0
   39.9060  -10.1890    0.0000 C   0  0
   39.1910  -10.6020    0.0000 C   0  0
   38.4770  -10.1890    0.0000 C   0  0
   37.7620  -10.6020    0.0000 C   0  0
   37.0480  -10.1890    0.0000 C   0  0
   36.3340  -10.6020    0.0000 C   0  0
   35.6190  -10.1890    0.0000 C   0  0
   34.9040  -10.6020    0.0000 C   0  0
   34.1900  -10.1890    0.0000 C   0  0
   33.4760  -10.6020    0.0000 C   0  0
   32.7610  -10.1890    0.0000 C   0  0
   32.7610   -9.3640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:0/0:0)

> <Source_Id>
HMDB07637

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14322

> <Molecular_Formula>
C47H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.678825

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.3650   -1.4450    0.0000 C   0  0
   29.3650   -0.6200    0.0000 C   0  0  1  0  0  0
   28.6500   -0.2080    0.0000 C   0  0
   30.0790   -1.8580    0.0000 O   0  0
   27.9360   -0.6200    0.0000 O   0  0
   30.0790   -0.2080    0.0000 O   0  0
   20.7910   -5.5700    0.0000 C   0  0
   20.0760   -5.1580    0.0000 C   0  0
   20.0760   -4.3330    0.0000 C   0  0
   19.3620   -3.9200    0.0000 C   0  0
   19.3620   -3.0950    0.0000 C   0  0
   18.6480   -2.6830    0.0000 C   0  0
   18.6480   -1.8580    0.0000 C   0  0
   17.9330   -1.4450    0.0000 C   0  0
   17.9330   -0.6200    0.0000 C   0  0
   18.6480   -0.2080    0.0000 C   0  0
   19.3620   -0.6200    0.0000 C   0  0
   20.0760   -0.2080    0.0000 C   0  0
   20.7910   -0.6200    0.0000 C   0  0
   21.5060   -0.2080    0.0000 C   0  0
   22.2200   -0.6200    0.0000 C   0  0
   22.9340   -0.2080    0.0000 C   0  0
   23.6490   -0.6200    0.0000 C   0  0
   24.3630   -0.2080    0.0000 C   0  0
   25.0780   -0.6200    0.0000 C   0  0
   25.7920   -0.2080    0.0000 C   0  0
   26.5070   -0.6200    0.0000 C   0  0
   27.2210   -0.2080    0.0000 C   0  0
   27.2210    0.6170    0.0000 O   0  0
   37.2240    4.7420    0.0000 C   0  0
   37.9380    4.3300    0.0000 C   0  0
   37.9380    3.5050    0.0000 C   0  0
   38.6530    3.0920    0.0000 C   0  0
   38.6530    2.2670    0.0000 C   0  0
   39.3670    1.8550    0.0000 C   0  0
   39.3670    1.0300    0.0000 C   0  0
   40.0820    0.6170    0.0000 C   0  0
   40.0820   -0.2080    0.0000 C   0  0
   39.3670   -0.6200    0.0000 C   0  0
   38.6530   -0.2080    0.0000 C   0  0
   37.9380   -0.6200    0.0000 C   0  0
   37.2240   -0.2080    0.0000 C   0  0
   36.5090   -0.6200    0.0000 C   0  0
   35.7950   -0.2080    0.0000 C   0  0
   35.0800   -0.6200    0.0000 C   0  0
   34.3660   -0.2080    0.0000 C   0  0
   33.6520   -0.6200    0.0000 C   0  0
   32.9370   -0.2080    0.0000 C   0  0
   32.2220   -0.6200    0.0000 C   0  0
   31.5080   -0.2080    0.0000 C   0  0
   30.7940   -0.6200    0.0000 C   0  0
   30.7940   -1.4450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:1(13Z)/0:0)
LMGL02010271

> <Source_Id>
HMDB07638
LMGL02010271

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14323

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.5280   -1.5130    0.0000 C   0  0
   29.5280   -0.6880    0.0000 C   0  0  1  0  0  0
   28.8140   -0.2750    0.0000 C   0  0
   30.2430   -1.9250    0.0000 O   0  0
   28.0990   -0.6880    0.0000 O   0  0
   30.2430   -0.2750    0.0000 O   0  0
   20.9540   -5.6380    0.0000 C   0  0
   20.2400   -5.2250    0.0000 C   0  0
   20.2400   -4.4000    0.0000 C   0  0
   19.5260   -3.9880    0.0000 C   0  0
   19.5260   -3.1630    0.0000 C   0  0
   18.8110   -2.7500    0.0000 C   0  0
   18.8110   -1.9250    0.0000 C   0  0
   18.0970   -1.5130    0.0000 C   0  0
   18.0970   -0.6880    0.0000 C   0  0
   18.8110   -0.2750    0.0000 C   0  0
   19.5260   -0.6880    0.0000 C   0  0
   20.2400   -0.2750    0.0000 C   0  0
   20.9540   -0.6880    0.0000 C   0  0
   21.6690   -0.2750    0.0000 C   0  0
   22.3830   -0.6880    0.0000 C   0  0
   23.0980   -0.2750    0.0000 C   0  0
   23.8120   -0.6880    0.0000 C   0  0
   24.5270   -0.2750    0.0000 C   0  0
   25.2410   -0.6880    0.0000 C   0  0
   25.9560   -0.2750    0.0000 C   0  0
   26.6700   -0.6880    0.0000 C   0  0
   27.3850   -0.2750    0.0000 C   0  0
   27.3850    0.5500    0.0000 O   0  0
   37.3870    2.2000    0.0000 C   0  0
   38.1020    1.7870    0.0000 C   0  0
   38.8160    2.2000    0.0000 C   0  0
   39.5310    1.7870    0.0000 C   0  0
   40.2450    2.2000    0.0000 C   0  0
   40.9600    1.7870    0.0000 C   0  0
   40.9600    0.9620    0.0000 C   0  0
   40.2450    0.5500    0.0000 C   0  0
   40.2450   -0.2750    0.0000 C   0  0
   39.5310   -0.6880    0.0000 C   0  0
   38.8160   -0.2750    0.0000 C   0  0
   38.1020   -0.6880    0.0000 C   0  0
   37.3870   -0.2750    0.0000 C   0  0
   36.6730   -0.6880    0.0000 C   0  0
   35.9580   -0.2750    0.0000 C   0  0
   35.2440   -0.6880    0.0000 C   0  0
   34.5290   -0.2750    0.0000 C   0  0
   33.8150   -0.6880    0.0000 C   0  0
   33.1000   -0.2750    0.0000 C   0  0
   32.3860   -0.6880    0.0000 C   0  0
   31.6720   -0.2750    0.0000 C   0  0
   30.9570   -0.6880    0.0000 C   0  0
   30.9570   -1.5130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:2(13Z,16Z)/0:0)
LMGL02010283

> <Source_Id>
HMDB07639
LMGL02010283

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14324

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.4070   -1.7900    0.0000 C   0  0
   28.4070   -0.9650    0.0000 C   0  0  1  0  0  0
   27.6930   -0.5530    0.0000 C   0  0
   29.1220   -2.2030    0.0000 O   0  0
   26.9780   -0.9650    0.0000 O   0  0
   29.1220   -0.5530    0.0000 O   0  0
   19.8340   -5.9150    0.0000 C   0  0
   19.1190   -5.5030    0.0000 C   0  0
   19.1190   -4.6780    0.0000 C   0  0
   18.4050   -4.2650    0.0000 C   0  0
   18.4050   -3.4400    0.0000 C   0  0
   17.6900   -3.0280    0.0000 C   0  0
   17.6900   -2.2030    0.0000 C   0  0
   16.9760   -1.7900    0.0000 C   0  0
   16.9760   -0.9650    0.0000 C   0  0
   17.6900   -0.5530    0.0000 C   0  0
   18.4050   -0.9650    0.0000 C   0  0
   19.1190   -0.5530    0.0000 C   0  0
   19.8340   -0.9650    0.0000 C   0  0
   20.5480   -0.5530    0.0000 C   0  0
   21.2630   -0.9650    0.0000 C   0  0
   21.9770   -0.5530    0.0000 C   0  0
   22.6920   -0.9650    0.0000 C   0  0
   23.4060   -0.5530    0.0000 C   0  0
   24.1200   -0.9650    0.0000 C   0  0
   24.8350   -0.5530    0.0000 C   0  0
   25.5490   -0.9650    0.0000 C   0  0
   26.2640   -0.5530    0.0000 C   0  0
   26.2640    0.2720    0.0000 O   0  0
   34.1230    0.6850    0.0000 C   0  0
   33.4090    0.2720    0.0000 C   0  0
   32.6940    0.6850    0.0000 C   0  0
   32.6940    1.5100    0.0000 C   0  0
   31.9800    1.9220    0.0000 C   0  0
   31.9800    2.7470    0.0000 C   0  0
   32.6940    3.1600    0.0000 C   0  0
   33.4090    2.7470    0.0000 C   0  0
   34.1230    3.1600    0.0000 C   0  0
   34.8380    2.7470    0.0000 C   0  0
   34.8380    1.9220    0.0000 C   0  0
   35.5520    1.5100    0.0000 C   0  0
   35.5520    0.6850    0.0000 C   0  0
   34.8380    0.2720    0.0000 C   0  0
   34.8380   -0.5530    0.0000 C   0  0
   34.1230   -0.9650    0.0000 C   0  0
   33.4090   -0.5530    0.0000 C   0  0
   32.6940   -0.9650    0.0000 C   0  0
   31.9800   -0.5530    0.0000 C   0  0
   31.2650   -0.9650    0.0000 C   0  0
   30.5510   -0.5530    0.0000 C   0  0
   29.8360   -0.9650    0.0000 C   0  0
   29.8360   -1.7900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010288

> <Source_Id>
HMDB07640
LMGL02010288

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14325

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.3940   -6.9900    0.0000 C   0  0
   29.3940   -7.8150    0.0000 C   0  0  1  0  0  0
   28.6800   -8.2270    0.0000 C   0  0
   30.1090   -6.5770    0.0000 O   0  0
   27.9650   -7.8150    0.0000 O   0  0
   30.1090   -8.2270    0.0000 O   0  0
   24.3930   -9.0520    0.0000 C   0  0
   23.6780   -9.4650    0.0000 C   0  0
   22.9640   -9.0520    0.0000 C   0  0
   22.2500   -9.4650    0.0000 C   0  0
   21.5350   -9.0520    0.0000 C   0  0
   20.8210   -9.4650    0.0000 C   0  0
   20.1060   -9.0520    0.0000 C   0  0
   19.3920   -9.4650    0.0000 C   0  0
   18.6770   -9.0520    0.0000 C   0  0
   18.6770   -8.2270    0.0000 C   0  0
   19.3920   -7.8150    0.0000 C   0  0
   20.1060   -8.2270    0.0000 C   0  0
   20.8210   -7.8150    0.0000 C   0  0
   21.5350   -8.2270    0.0000 C   0  0
   22.2500   -7.8150    0.0000 C   0  0
   22.9640   -8.2270    0.0000 C   0  0
   23.6780   -7.8150    0.0000 C   0  0
   24.3930   -8.2270    0.0000 C   0  0
   25.1070   -7.8150    0.0000 C   0  0
   25.8220   -8.2270    0.0000 C   0  0
   26.5360   -7.8150    0.0000 C   0  0
   27.2510   -8.2270    0.0000 C   0  0
   27.2510   -9.0520    0.0000 O   0  0
   27.9650   -2.0400    0.0000 C   0  0
   27.9650   -2.8650    0.0000 C   0  0
   28.6800   -3.2770    0.0000 C   0  0
   28.6800   -4.1020    0.0000 C   0  0
   29.3940   -4.5150    0.0000 C   0  0
   29.3940   -5.3400    0.0000 C   0  0
   30.1090   -5.7520    0.0000 C   0  0
   30.8230   -5.3400    0.0000 C   0  0
   30.8230   -4.5150    0.0000 C   0  0
   31.5380   -4.1020    0.0000 C   0  0
   32.2520   -4.5150    0.0000 C   0  0
   32.9670   -4.1020    0.0000 C   0  0
   33.6810   -4.5150    0.0000 C   0  0
   33.6810   -5.3400    0.0000 C   0  0
   34.3960   -5.7520    0.0000 C   0  0
   34.3960   -6.5770    0.0000 C   0  0
   33.6810   -6.9900    0.0000 C   0  0
   33.6810   -7.8150    0.0000 C   0  0
   32.9670   -8.2270    0.0000 C   0  0
   32.2520   -7.8150    0.0000 C   0  0
   31.5380   -8.2270    0.0000 C   0  0
   30.8230   -7.8150    0.0000 C   0  0
   30.8230   -6.9900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07641

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14326

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.3140   -1.8520    0.0000 C   0  0
   28.3140   -1.0270    0.0000 C   0  0  1  0  0  0
   27.6000   -0.6140    0.0000 C   0  0
   29.0280   -2.2640    0.0000 O   0  0
   26.8850   -1.0270    0.0000 O   0  0
   29.0280   -0.6140    0.0000 O   0  0
   19.7400   -5.9770    0.0000 C   0  0
   19.0260   -5.5640    0.0000 C   0  0
   19.0260   -4.7400    0.0000 C   0  0
   18.3110   -4.3270    0.0000 C   0  0
   18.3110   -3.5020    0.0000 C   0  0
   17.5970   -3.0900    0.0000 C   0  0
   17.5970   -2.2640    0.0000 C   0  0
   16.8820   -1.8520    0.0000 C   0  0
   16.8820   -1.0270    0.0000 C   0  0
   17.5970   -0.6140    0.0000 C   0  0
   18.3110   -1.0270    0.0000 C   0  0
   19.0260   -0.6140    0.0000 C   0  0
   19.7400   -1.0270    0.0000 C   0  0
   20.4550   -0.6140    0.0000 C   0  0
   21.1690   -1.0270    0.0000 C   0  0
   21.8840   -0.6140    0.0000 C   0  0
   22.5980   -1.0270    0.0000 C   0  0
   23.3130   -0.6140    0.0000 C   0  0
   24.0270   -1.0270    0.0000 C   0  0
   24.7420   -0.6140    0.0000 C   0  0
   25.4560   -1.0270    0.0000 C   0  0
   26.1700   -0.6140    0.0000 C   0  0
   26.1700    0.2100    0.0000 O   0  0
   32.6010    0.6230    0.0000 C   0  0
   31.8860    0.2100    0.0000 C   0  0
   31.1720    0.6230    0.0000 C   0  0
   31.1720    1.4480    0.0000 C   0  0
   31.8860    1.8600    0.0000 C   0  0
   31.8860    2.6860    0.0000 C   0  0
   32.6010    3.0980    0.0000 C   0  0
   33.3150    2.6860    0.0000 C   0  0
   34.0300    3.0980    0.0000 C   0  0
   34.7440    2.6860    0.0000 C   0  0
   34.7440    1.8600    0.0000 C   0  0
   35.4590    1.4480    0.0000 C   0  0
   35.4590    0.6230    0.0000 C   0  0
   34.7440    0.2100    0.0000 C   0  0
   34.7440   -0.6140    0.0000 C   0  0
   34.0300   -1.0270    0.0000 C   0  0
   33.3150   -0.6140    0.0000 C   0  0
   32.6010   -1.0270    0.0000 C   0  0
   31.8860   -0.6140    0.0000 C   0  0
   31.1720   -1.0270    0.0000 C   0  0
   30.4570   -0.6140    0.0000 C   0  0
   29.7430   -1.0270    0.0000 C   0  0
   29.7430   -1.8520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010293

> <Source_Id>
HMDB07642
LMGL02010293

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14327

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.4880   -7.0360    0.0000 C   0  0
   29.4880   -7.8610    0.0000 C   0  0  1  0  0  0
   28.7730   -8.2730    0.0000 C   0  0
   30.2020   -6.6230    0.0000 O   0  0
   28.0590   -7.8610    0.0000 O   0  0
   30.2020   -8.2730    0.0000 O   0  0
   24.4860   -9.0980    0.0000 C   0  0
   23.7720   -9.5110    0.0000 C   0  0
   23.0570   -9.0980    0.0000 C   0  0
   22.3430   -9.5110    0.0000 C   0  0
   21.6280   -9.0980    0.0000 C   0  0
   20.9140   -9.5110    0.0000 C   0  0
   20.2000   -9.0980    0.0000 C   0  0
   19.4850   -9.5110    0.0000 C   0  0
   18.7700   -9.0980    0.0000 C   0  0
   18.7700   -8.2730    0.0000 C   0  0
   19.4850   -7.8610    0.0000 C   0  0
   20.2000   -8.2730    0.0000 C   0  0
   20.9140   -7.8610    0.0000 C   0  0
   21.6280   -8.2730    0.0000 C   0  0
   22.3430   -7.8610    0.0000 C   0  0
   23.0570   -8.2730    0.0000 C   0  0
   23.7720   -7.8610    0.0000 C   0  0
   24.4860   -8.2730    0.0000 C   0  0
   25.2010   -7.8610    0.0000 C   0  0
   25.9150   -8.2730    0.0000 C   0  0
   26.6300   -7.8610    0.0000 C   0  0
   27.3440   -8.2730    0.0000 C   0  0
   27.3440   -9.0980    0.0000 O   0  0
   29.4880   -2.0860    0.0000 C   0  0
   29.4880   -2.9110    0.0000 C   0  0
   30.2020   -3.3230    0.0000 C   0  0
   30.2020   -4.1480    0.0000 C   0  0
   29.4880   -4.5610    0.0000 C   0  0
   29.4880   -5.3860    0.0000 C   0  0
   30.2020   -5.7980    0.0000 C   0  0
   30.9160   -5.3860    0.0000 C   0  0
   30.9160   -4.5610    0.0000 C   0  0
   31.6310   -4.1480    0.0000 C   0  0
   32.3460   -4.5610    0.0000 C   0  0
   33.0600   -4.1480    0.0000 C   0  0
   33.7740   -4.5610    0.0000 C   0  0
   33.7740   -5.3860    0.0000 C   0  0
   34.4890   -5.7980    0.0000 C   0  0
   34.4890   -6.6230    0.0000 C   0  0
   33.7740   -7.0360    0.0000 C   0  0
   33.7740   -7.8610    0.0000 C   0  0
   33.0600   -8.2730    0.0000 C   0  0
   32.3460   -7.8610    0.0000 C   0  0
   31.6310   -8.2730    0.0000 C   0  0
   30.9160   -7.8610    0.0000 C   0  0
   30.9160   -7.0360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010297

> <Source_Id>
HMDB07643
LMGL02010297

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14328

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.5110   -9.6860    0.0000 C   0  0
   31.5110  -10.5110    0.0000 C   0  0  1  0  0  0
   30.7970  -10.9240    0.0000 C   0  0
   32.2260   -9.2740    0.0000 O   0  0
   30.0820  -10.5110    0.0000 O   0  0
   32.2260  -10.9240    0.0000 O   0  0
   26.5100  -11.7490    0.0000 C   0  0
   25.7960  -12.1610    0.0000 C   0  0
   25.0810  -11.7490    0.0000 C   0  0
   24.3670  -12.1610    0.0000 C   0  0
   23.6520  -11.7490    0.0000 C   0  0
   22.9380  -12.1610    0.0000 C   0  0
   22.2230  -11.7490    0.0000 C   0  0
   21.5090  -12.1610    0.0000 C   0  0
   20.7940  -11.7490    0.0000 C   0  0
   20.7940  -10.9240    0.0000 C   0  0
   21.5090  -10.5110    0.0000 C   0  0
   22.2230  -10.9240    0.0000 C   0  0
   22.9380  -10.5110    0.0000 C   0  0
   23.6520  -10.9240    0.0000 C   0  0
   24.3670  -10.5110    0.0000 C   0  0
   25.0810  -10.9240    0.0000 C   0  0
   25.7960  -10.5110    0.0000 C   0  0
   26.5100  -10.9240    0.0000 C   0  0
   27.2240  -10.5110    0.0000 C   0  0
   27.9390  -10.9240    0.0000 C   0  0
   28.6530  -10.5110    0.0000 C   0  0
   29.3680  -10.9240    0.0000 C   0  0
   29.3680  -11.7490    0.0000 O   0  0
   49.3730  -10.9240    0.0000 C   0  0
   48.6590  -10.5110    0.0000 C   0  0
   47.9440  -10.9240    0.0000 C   0  0
   47.2300  -10.5110    0.0000 C   0  0
   46.5150  -10.9240    0.0000 C   0  0
   45.8010  -10.5110    0.0000 C   0  0
   45.0860  -10.9240    0.0000 C   0  0
   44.3720  -10.5110    0.0000 C   0  0
   43.6570  -10.9240    0.0000 C   0  0
   42.9430  -10.5110    0.0000 C   0  0
   42.2280  -10.9240    0.0000 C   0  0
   41.5140  -10.5110    0.0000 C   0  0
   40.7990  -10.9240    0.0000 C   0  0
   40.0850  -10.5110    0.0000 C   0  0
   39.3700  -10.9240    0.0000 C   0  0
   38.6560  -10.5110    0.0000 C   0  0
   37.9420  -10.9240    0.0000 C   0  0
   37.2270  -10.5110    0.0000 C   0  0
   36.5130  -10.9240    0.0000 C   0  0
   35.7980  -10.5110    0.0000 C   0  0
   35.0840  -10.9240    0.0000 C   0  0
   34.3690  -10.5110    0.0000 C   0  0
   33.6550  -10.9240    0.0000 C   0  0
   32.9400  -10.5110    0.0000 C   0  0
   32.9400   -9.6860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/24:0/0:0)

> <Source_Id>
HMDB07644

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14329

> <Molecular_Formula>
C49H94O5

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.710125

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.5740   -1.1430    0.0000 C   0  0
   29.5740   -0.3180    0.0000 C   0  0  1  0  0  0
   28.8600    0.0940    0.0000 C   0  0
   30.2890   -1.5560    0.0000 O   0  0
   28.1450   -0.3180    0.0000 O   0  0
   30.2890    0.0940    0.0000 O   0  0
   21.0010   -5.2680    0.0000 C   0  0
   20.2860   -4.8560    0.0000 C   0  0
   20.2860   -4.0310    0.0000 C   0  0
   19.5720   -3.6180    0.0000 C   0  0
   19.5720   -2.7930    0.0000 C   0  0
   18.8570   -2.3810    0.0000 C   0  0
   18.8570   -1.5560    0.0000 C   0  0
   18.1430   -1.1430    0.0000 C   0  0
   18.1430   -0.3180    0.0000 C   0  0
   18.8570    0.0940    0.0000 C   0  0
   19.5720   -0.3180    0.0000 C   0  0
   20.2860    0.0940    0.0000 C   0  0
   21.0010   -0.3180    0.0000 C   0  0
   21.7150    0.0940    0.0000 C   0  0
   22.4300   -0.3180    0.0000 C   0  0
   23.1440    0.0940    0.0000 C   0  0
   23.8590   -0.3180    0.0000 C   0  0
   24.5730    0.0940    0.0000 C   0  0
   25.2880   -0.3180    0.0000 C   0  0
   26.0020    0.0940    0.0000 C   0  0
   26.7160   -0.3180    0.0000 C   0  0
   27.4310    0.0940    0.0000 C   0  0
   27.4310    0.9190    0.0000 O   0  0
   38.8620    5.0440    0.0000 C   0  0
   39.5770    4.6320    0.0000 C   0  0
   39.5770    3.8070    0.0000 C   0  0
   40.2910    3.3940    0.0000 C   0  0
   40.2910    2.5690    0.0000 C   0  0
   41.0060    2.1570    0.0000 C   0  0
   41.0060    1.3320    0.0000 C   0  0
   41.7200    0.9190    0.0000 C   0  0
   41.7200    0.0940    0.0000 C   0  0
   41.0060   -0.3180    0.0000 C   0  0
   40.2910    0.0940    0.0000 C   0  0
   39.5770   -0.3180    0.0000 C   0  0
   38.8620    0.0940    0.0000 C   0  0
   38.1480   -0.3180    0.0000 C   0  0
   37.4340    0.0940    0.0000 C   0  0
   36.7190   -0.3180    0.0000 C   0  0
   36.0050    0.0940    0.0000 C   0  0
   35.2900   -0.3180    0.0000 C   0  0
   34.5760    0.0940    0.0000 C   0  0
   33.8610   -0.3180    0.0000 C   0  0
   33.1470    0.0940    0.0000 C   0  0
   32.4320   -0.3180    0.0000 C   0  0
   31.7180    0.0940    0.0000 C   0  0
   31.0030   -0.3180    0.0000 C   0  0
   31.0030   -1.1430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:1(13Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07645

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:1(13Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14330

> <Molecular_Formula>
C49H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.694475

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   32.4100  -11.2070    0.0000 C   0  0
   32.4100  -12.0320    0.0000 C   0  0  1  0  0  0
   31.6960  -12.4450    0.0000 C   0  0
   33.1250  -10.7950    0.0000 O   0  0
   30.9820  -12.0320    0.0000 O   0  0
   33.1250  -12.4450    0.0000 O   0  0
   25.2660  -16.9820    0.0000 C   0  0
   25.2660  -16.1570    0.0000 C   0  0
   24.5510  -15.7450    0.0000 C   0  0
   24.5510  -14.9200    0.0000 C   0  0
   23.8370  -14.5070    0.0000 C   0  0
   23.1220  -14.9200    0.0000 C   0  0
   22.4080  -14.5070    0.0000 C   0  0
   22.4080  -13.6820    0.0000 C   0  0
   21.6930  -13.2700    0.0000 C   0  0
   21.6930  -12.4450    0.0000 C   0  0
   22.4080  -12.0320    0.0000 C   0  0
   23.1220  -12.4450    0.0000 C   0  0
   23.8370  -12.0320    0.0000 C   0  0
   24.5510  -12.4450    0.0000 C   0  0
   25.2660  -12.0320    0.0000 C   0  0
   25.9800  -12.4450    0.0000 C   0  0
   26.6950  -12.0320    0.0000 C   0  0
   27.4090  -12.4450    0.0000 C   0  0
   28.1240  -12.0320    0.0000 C   0  0
   28.8380  -12.4450    0.0000 C   0  0
   29.5530  -12.0320    0.0000 C   0  0
   30.2670  -12.4450    0.0000 C   0  0
   30.2670  -13.2700    0.0000 O   0  0
   43.1280  -12.4450    0.0000 C   0  0
   42.4130  -12.0320    0.0000 C   0  0
   41.6990  -12.4450    0.0000 C   0  0
   40.9840  -12.0320    0.0000 C   0  0
   40.2700  -12.4450    0.0000 C   0  0
   39.5550  -12.0320    0.0000 C   0  0
   38.8410  -12.4450    0.0000 C   0  0
   38.1260  -12.0320    0.0000 C   0  0
   37.4120  -12.4450    0.0000 C   0  0
   36.6970  -12.0320    0.0000 C   0  0
   35.9830  -12.4450    0.0000 C   0  0
   35.2680  -12.0320    0.0000 C   0  0
   34.5540  -12.4450    0.0000 C   0  0
   33.8390  -12.0320    0.0000 C   0  0
   33.8390  -11.2070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/14:0/0:0)

> <Source_Id>
HMDB07646

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14331

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   30.4110   -5.6400    0.0000 C   0  0
   30.4110   -4.8150    0.0000 C   0  0  1  0  0  0
   29.6970   -4.4030    0.0000 C   0  0
   31.1260   -6.0530    0.0000 O   0  0
   28.9820   -4.8150    0.0000 O   0  0
   31.1260   -4.4030    0.0000 O   0  0
   21.8380   -7.2900    0.0000 C   0  0
   21.1230   -6.8780    0.0000 C   0  0
   20.4090   -7.2900    0.0000 C   0  0
   19.6940   -6.8780    0.0000 C   0  0
   18.9800   -7.2900    0.0000 C   0  0
   18.2650   -6.8780    0.0000 C   0  0
   18.2650   -6.0530    0.0000 C   0  0
   18.9800   -5.6400    0.0000 C   0  0
   18.9800   -4.8150    0.0000 C   0  0
   19.6940   -4.4030    0.0000 C   0  0
   20.4090   -4.8150    0.0000 C   0  0
   21.1230   -4.4030    0.0000 C   0  0
   21.8380   -4.8150    0.0000 C   0  0
   22.5520   -4.4030    0.0000 C   0  0
   23.2670   -4.8150    0.0000 C   0  0
   23.9810   -4.4030    0.0000 C   0  0
   24.6960   -4.8150    0.0000 C   0  0
   25.4100   -4.4030    0.0000 C   0  0
   26.1240   -4.8150    0.0000 C   0  0
   26.8390   -4.4030    0.0000 C   0  0
   27.5530   -4.8150    0.0000 C   0  0
   28.2680   -4.4030    0.0000 C   0  0
   28.2680   -3.5780    0.0000 O   0  0
   36.8420   -1.9280    0.0000 C   0  0
   37.5560   -2.3400    0.0000 C   0  0
   37.5560   -3.1650    0.0000 C   0  0
   38.2700   -3.5780    0.0000 C   0  0
   38.2700   -4.4030    0.0000 C   0  0
   37.5560   -4.8150    0.0000 C   0  0
   36.8420   -4.4030    0.0000 C   0  0
   36.1270   -4.8150    0.0000 C   0  0
   35.4130   -4.4030    0.0000 C   0  0
   34.6980   -4.8150    0.0000 C   0  0
   33.9840   -4.4030    0.0000 C   0  0
   33.2690   -4.8150    0.0000 C   0  0
   32.5550   -4.4030    0.0000 C   0  0
   31.8400   -4.8150    0.0000 C   0  0
   31.8400   -5.6400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07647

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14332

> <Molecular_Formula>
C39H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.522325

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   32.7460   -6.8180    0.0000 C   0  0
   32.7460   -5.9930    0.0000 C   0  0  1  0  0  0
   32.0310   -5.5810    0.0000 C   0  0
   33.4600   -7.2310    0.0000 O   0  0
   31.3170   -5.9930    0.0000 O   0  0
   33.4600   -5.5810    0.0000 O   0  0
   24.1720   -8.4680    0.0000 C   0  0
   23.4580   -8.0560    0.0000 C   0  0
   22.7430   -8.4680    0.0000 C   0  0
   22.0290   -8.0560    0.0000 C   0  0
   21.3140   -8.4680    0.0000 C   0  0
   20.6000   -8.0560    0.0000 C   0  0
   20.6000   -7.2310    0.0000 C   0  0
   21.3140   -6.8180    0.0000 C   0  0
   21.3140   -5.9930    0.0000 C   0  0
   22.0290   -5.5810    0.0000 C   0  0
   22.7430   -5.9930    0.0000 C   0  0
   23.4580   -5.5810    0.0000 C   0  0
   24.1720   -5.9930    0.0000 C   0  0
   24.8860   -5.5810    0.0000 C   0  0
   25.6010   -5.9930    0.0000 C   0  0
   26.3150   -5.5810    0.0000 C   0  0
   27.0300   -5.9930    0.0000 C   0  0
   27.7440   -5.5810    0.0000 C   0  0
   28.4590   -5.9930    0.0000 C   0  0
   29.1730   -5.5810    0.0000 C   0  0
   29.8880   -5.9930    0.0000 C   0  0
   30.6020   -5.5810    0.0000 C   0  0
   30.6020   -4.7560    0.0000 O   0  0
   44.1770   -5.9930    0.0000 C   0  0
   43.4630   -5.5810    0.0000 C   0  0
   42.7480   -5.9930    0.0000 C   0  0
   42.0340   -5.5810    0.0000 C   0  0
   41.3190   -5.9930    0.0000 C   0  0
   40.6050   -5.5810    0.0000 C   0  0
   39.8900   -5.9930    0.0000 C   0  0
   39.1760   -5.5810    0.0000 C   0  0
   38.4610   -5.9930    0.0000 C   0  0
   37.7470   -5.5810    0.0000 C   0  0
   37.0320   -5.9930    0.0000 C   0  0
   36.3180   -5.5810    0.0000 C   0  0
   35.6040   -5.9930    0.0000 C   0  0
   34.8890   -5.5810    0.0000 C   0  0
   34.1750   -5.9930    0.0000 C   0  0
   34.1750   -6.8180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/15:0/0:0)

> <Source_Id>
HMDB07648

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14333

> <Molecular_Formula>
C40H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.553625

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   35.2800  -13.1390    0.0000 C   0  0
   35.2800  -13.9640    0.0000 C   0  0  1  0  0  0
   34.5650  -14.3760    0.0000 C   0  0
   35.9940  -12.7260    0.0000 O   0  0
   33.8510  -13.9640    0.0000 O   0  0
   35.9940  -14.3760    0.0000 O   0  0
   28.1350  -18.9140    0.0000 C   0  0
   28.1350  -18.0890    0.0000 C   0  0
   27.4200  -17.6760    0.0000 C   0  0
   27.4200  -16.8510    0.0000 C   0  0
   26.7060  -16.4390    0.0000 C   0  0
   25.9920  -16.8510    0.0000 C   0  0
   25.2770  -16.4390    0.0000 C   0  0
   25.2770  -15.6140    0.0000 C   0  0
   24.5630  -15.2010    0.0000 C   0  0
   24.5630  -14.3760    0.0000 C   0  0
   25.2770  -13.9640    0.0000 C   0  0
   25.9920  -14.3760    0.0000 C   0  0
   26.7060  -13.9640    0.0000 C   0  0
   27.4200  -14.3760    0.0000 C   0  0
   28.1350  -13.9640    0.0000 C   0  0
   28.8490  -14.3760    0.0000 C   0  0
   29.5640  -13.9640    0.0000 C   0  0
   30.2780  -14.3760    0.0000 C   0  0
   30.9930  -13.9640    0.0000 C   0  0
   31.7070  -14.3760    0.0000 C   0  0
   32.4220  -13.9640    0.0000 C   0  0
   33.1360  -14.3760    0.0000 C   0  0
   33.1360  -15.2010    0.0000 O   0  0
   47.4260  -14.3760    0.0000 C   0  0
   46.7110  -13.9640    0.0000 C   0  0
   45.9970  -14.3760    0.0000 C   0  0
   45.2820  -13.9640    0.0000 C   0  0
   44.5680  -14.3760    0.0000 C   0  0
   43.8530  -13.9640    0.0000 C   0  0
   43.1390  -14.3760    0.0000 C   0  0
   42.4240  -13.9640    0.0000 C   0  0
   41.7100  -14.3760    0.0000 C   0  0
   40.9950  -13.9640    0.0000 C   0  0
   40.2810  -14.3760    0.0000 C   0  0
   39.5660  -13.9640    0.0000 C   0  0
   38.8520  -14.3760    0.0000 C   0  0
   38.1380  -13.9640    0.0000 C   0  0
   37.4230  -14.3760    0.0000 C   0  0
   36.7090  -13.9640    0.0000 C   0  0
   36.7090  -13.1390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/16:0/0:0)

> <Source_Id>
HMDB07649

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14334

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   28.6080   -7.0640    0.0000 C   0  0
   28.6080   -6.2400    0.0000 C   0  0  1  0  0  0
   27.8930   -5.8270    0.0000 C   0  0
   29.3220   -7.4770    0.0000 O   0  0
   27.1790   -6.2400    0.0000 O   0  0
   29.3220   -5.8270    0.0000 O   0  0
   20.0340   -8.7140    0.0000 C   0  0
   19.3200   -8.3020    0.0000 C   0  0
   18.6050   -8.7140    0.0000 C   0  0
   17.8910   -8.3020    0.0000 C   0  0
   17.1760   -8.7140    0.0000 C   0  0
   16.4620   -8.3020    0.0000 C   0  0
   16.4620   -7.4770    0.0000 C   0  0
   17.1760   -7.0640    0.0000 C   0  0
   17.1760   -6.2400    0.0000 C   0  0
   17.8910   -5.8270    0.0000 C   0  0
   18.6050   -6.2400    0.0000 C   0  0
   19.3200   -5.8270    0.0000 C   0  0
   20.0340   -6.2400    0.0000 C   0  0
   20.7480   -5.8270    0.0000 C   0  0
   21.4630   -6.2400    0.0000 C   0  0
   22.1780   -5.8270    0.0000 C   0  0
   22.8920   -6.2400    0.0000 C   0  0
   23.6060   -5.8270    0.0000 C   0  0
   24.3210   -6.2400    0.0000 C   0  0
   25.0350   -5.8270    0.0000 C   0  0
   25.7500   -6.2400    0.0000 C   0  0
   26.4640   -5.8270    0.0000 C   0  0
   26.4640   -5.0020    0.0000 O   0  0
   34.3240   -2.1140    0.0000 C   0  0
   35.0380   -2.5270    0.0000 C   0  0
   35.0380   -3.3520    0.0000 C   0  0
   35.7520   -3.7640    0.0000 C   0  0
   35.7520   -4.5900    0.0000 C   0  0
   36.4670   -5.0020    0.0000 C   0  0
   36.4670   -5.8270    0.0000 C   0  0
   35.7520   -6.2400    0.0000 C   0  0
   35.0380   -5.8270    0.0000 C   0  0
   34.3240   -6.2400    0.0000 C   0  0
   33.6090   -5.8270    0.0000 C   0  0
   32.8940   -6.2400    0.0000 C   0  0
   32.1800   -5.8270    0.0000 C   0  0
   31.4660   -6.2400    0.0000 C   0  0
   30.7510   -5.8270    0.0000 C   0  0
   30.0370   -6.2400    0.0000 C   0  0
   30.0370   -7.0640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07650

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14335

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   32.1060  -12.3350    0.0000 C   0  0
   32.1060  -13.1600    0.0000 C   0  0  1  0  0  0
   31.3920  -13.5720    0.0000 C   0  0
   32.8210  -11.9220    0.0000 O   0  0
   30.6770  -13.1600    0.0000 O   0  0
   32.8210  -13.5720    0.0000 O   0  0
   24.9610  -18.1100    0.0000 C   0  0
   24.9610  -17.2850    0.0000 C   0  0
   24.2470  -16.8720    0.0000 C   0  0
   24.2470  -16.0470    0.0000 C   0  0
   23.5320  -15.6350    0.0000 C   0  0
   22.8180  -16.0470    0.0000 C   0  0
   22.1040  -15.6350    0.0000 C   0  0
   22.1040  -14.8100    0.0000 C   0  0
   21.3890  -14.3970    0.0000 C   0  0
   21.3890  -13.5720    0.0000 C   0  0
   22.1040  -13.1600    0.0000 C   0  0
   22.8180  -13.5720    0.0000 C   0  0
   23.5320  -13.1600    0.0000 C   0  0
   24.2470  -13.5720    0.0000 C   0  0
   24.9610  -13.1600    0.0000 C   0  0
   25.6760  -13.5720    0.0000 C   0  0
   26.3900  -13.1600    0.0000 C   0  0
   27.1050  -13.5720    0.0000 C   0  0
   27.8190  -13.1600    0.0000 C   0  0
   28.5340  -13.5720    0.0000 C   0  0
   29.2480  -13.1600    0.0000 C   0  0
   29.9630  -13.5720    0.0000 C   0  0
   29.9630  -14.3970    0.0000 O   0  0
   45.6810  -13.5720    0.0000 C   0  0
   44.9670  -13.1600    0.0000 C   0  0
   44.2520  -13.5720    0.0000 C   0  0
   43.5380  -13.1600    0.0000 C   0  0
   42.8230  -13.5720    0.0000 C   0  0
   42.1090  -13.1600    0.0000 C   0  0
   41.3940  -13.5720    0.0000 C   0  0
   40.6800  -13.1600    0.0000 C   0  0
   39.9650  -13.5720    0.0000 C   0  0
   39.2510  -13.1600    0.0000 C   0  0
   38.5360  -13.5720    0.0000 C   0  0
   37.8220  -13.1600    0.0000 C   0  0
   37.1070  -13.5720    0.0000 C   0  0
   36.3930  -13.1600    0.0000 C   0  0
   35.6780  -13.5720    0.0000 C   0  0
   34.9640  -13.1600    0.0000 C   0  0
   34.2500  -13.5720    0.0000 C   0  0
   33.5350  -13.1600    0.0000 C   0  0
   33.5350  -12.3350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:0/0:0)

> <Source_Id>
HMDB07651

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14336

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.1060   -5.2770    0.0000 C   0  0
   29.1060   -4.4520    0.0000 C   0  0  1  0  0  0
   28.3920   -4.0390    0.0000 C   0  0
   29.8200   -5.6890    0.0000 O   0  0
   27.6770   -4.4520    0.0000 O   0  0
   29.8200   -4.0390    0.0000 O   0  0
   20.5320   -6.9270    0.0000 C   0  0
   19.8180   -6.5140    0.0000 C   0  0
   19.1040   -6.9270    0.0000 C   0  0
   18.3890   -6.5140    0.0000 C   0  0
   17.6740   -6.9270    0.0000 C   0  0
   16.9600   -6.5140    0.0000 C   0  0
   16.9600   -5.6890    0.0000 C   0  0
   17.6740   -5.2770    0.0000 C   0  0
   17.6740   -4.4520    0.0000 C   0  0
   18.3890   -4.0390    0.0000 C   0  0
   19.1040   -4.4520    0.0000 C   0  0
   19.8180   -4.0390    0.0000 C   0  0
   20.5320   -4.4520    0.0000 C   0  0
   21.2470   -4.0390    0.0000 C   0  0
   21.9610   -4.4520    0.0000 C   0  0
   22.6760   -4.0390    0.0000 C   0  0
   23.3900   -4.4520    0.0000 C   0  0
   24.1050   -4.0390    0.0000 C   0  0
   24.8190   -4.4520    0.0000 C   0  0
   25.5340   -4.0390    0.0000 C   0  0
   26.2480   -4.4520    0.0000 C   0  0
   26.9630   -4.0390    0.0000 C   0  0
   26.9630   -3.2140    0.0000 O   0  0
   36.2510   -0.3270    0.0000 C   0  0
   36.9650   -0.7390    0.0000 C   0  0
   36.9650   -1.5640    0.0000 C   0  0
   37.6800   -1.9770    0.0000 C   0  0
   37.6800   -2.8020    0.0000 C   0  0
   38.3940   -3.2140    0.0000 C   0  0
   38.3940   -4.0390    0.0000 C   0  0
   37.6800   -4.4520    0.0000 C   0  0
   36.9650   -4.0390    0.0000 C   0  0
   36.2510   -4.4520    0.0000 C   0  0
   35.5360   -4.0390    0.0000 C   0  0
   34.8220   -4.4520    0.0000 C   0  0
   34.1070   -4.0390    0.0000 C   0  0
   33.3930   -4.4520    0.0000 C   0  0
   32.6780   -4.0390    0.0000 C   0  0
   31.9640   -4.4520    0.0000 C   0  0
   31.2500   -4.0390    0.0000 C   0  0
   30.5350   -4.4520    0.0000 C   0  0
   30.5350   -5.2770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07652

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14337

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   30.4460   -3.8180    0.0000 C   0  0
   30.4460   -2.9930    0.0000 C   0  0  1  0  0  0
   29.7320   -2.5810    0.0000 C   0  0
   31.1600   -4.2310    0.0000 O   0  0
   29.0170   -2.9930    0.0000 O   0  0
   31.1600   -2.5810    0.0000 O   0  0
   21.8720   -5.4680    0.0000 C   0  0
   21.1580   -5.0560    0.0000 C   0  0
   20.4430   -5.4680    0.0000 C   0  0
   19.7290   -5.0560    0.0000 C   0  0
   19.0140   -5.4680    0.0000 C   0  0
   18.3000   -5.0560    0.0000 C   0  0
   18.3000   -4.2310    0.0000 C   0  0
   19.0140   -3.8180    0.0000 C   0  0
   19.0140   -2.9930    0.0000 C   0  0
   19.7290   -2.5810    0.0000 C   0  0
   20.4430   -2.9930    0.0000 C   0  0
   21.1580   -2.5810    0.0000 C   0  0
   21.8720   -2.9930    0.0000 C   0  0
   22.5870   -2.5810    0.0000 C   0  0
   23.3010   -2.9930    0.0000 C   0  0
   24.0160   -2.5810    0.0000 C   0  0
   24.7300   -2.9930    0.0000 C   0  0
   25.4450   -2.5810    0.0000 C   0  0
   26.1590   -2.9930    0.0000 C   0  0
   26.8740   -2.5810    0.0000 C   0  0
   27.5880   -2.9930    0.0000 C   0  0
   28.3030   -2.5810    0.0000 C   0  0
   28.3030   -1.7560    0.0000 O   0  0
   35.4470    2.3690    0.0000 C   0  0
   36.1620    1.9570    0.0000 C   0  0
   36.1620    1.1320    0.0000 C   0  0
   36.8760    0.7190    0.0000 C   0  0
   36.8760   -0.1060    0.0000 C   0  0
   37.5910   -0.5180    0.0000 C   0  0
   37.5910   -1.3430    0.0000 C   0  0
   38.3050   -1.7560    0.0000 C   0  0
   38.3050   -2.5810    0.0000 C   0  0
   37.5910   -2.9930    0.0000 C   0  0
   36.8760   -2.5810    0.0000 C   0  0
   36.1620   -2.9930    0.0000 C   0  0
   35.4470   -2.5810    0.0000 C   0  0
   34.7330   -2.9930    0.0000 C   0  0
   34.0180   -2.5810    0.0000 C   0  0
   33.3040   -2.9930    0.0000 C   0  0
   32.5890   -2.5810    0.0000 C   0  0
   31.8750   -2.9930    0.0000 C   0  0
   31.8750   -3.8180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07653

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14338

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   32.6850   -5.9140    0.0000 C   0  0
   32.6850   -5.0890    0.0000 C   0  0  1  0  0  0
   31.9710   -4.6770    0.0000 C   0  0
   33.4000   -6.3270    0.0000 O   0  0
   31.2560   -5.0890    0.0000 O   0  0
   33.4000   -4.6770    0.0000 O   0  0
   24.1120   -7.5640    0.0000 C   0  0
   23.3970   -7.1520    0.0000 C   0  0
   22.6830   -7.5640    0.0000 C   0  0
   21.9680   -7.1520    0.0000 C   0  0
   21.2540   -7.5640    0.0000 C   0  0
   20.5390   -7.1520    0.0000 C   0  0
   20.5390   -6.3270    0.0000 C   0  0
   21.2540   -5.9140    0.0000 C   0  0
   21.2540   -5.0890    0.0000 C   0  0
   21.9680   -4.6770    0.0000 C   0  0
   22.6830   -5.0890    0.0000 C   0  0
   23.3970   -4.6770    0.0000 C   0  0
   24.1120   -5.0890    0.0000 C   0  0
   24.8260   -4.6770    0.0000 C   0  0
   25.5410   -5.0890    0.0000 C   0  0
   26.2550   -4.6770    0.0000 C   0  0
   26.9700   -5.0890    0.0000 C   0  0
   27.6840   -4.6770    0.0000 C   0  0
   28.3980   -5.0890    0.0000 C   0  0
   29.1130   -4.6770    0.0000 C   0  0
   29.8270   -5.0890    0.0000 C   0  0
   30.5420   -4.6770    0.0000 C   0  0
   30.5420   -3.8520    0.0000 O   0  0
   37.6870   -2.2020    0.0000 C   0  0
   38.4010   -2.6140    0.0000 C   0  0
   39.1160   -2.2020    0.0000 C   0  0
   39.8300   -2.6140    0.0000 C   0  0
   40.5440   -2.2020    0.0000 C   0  0
   41.2590   -2.6140    0.0000 C   0  0
   41.2590   -3.4390    0.0000 C   0  0
   40.5440   -3.8520    0.0000 C   0  0
   40.5440   -4.6770    0.0000 C   0  0
   39.8300   -5.0890    0.0000 C   0  0
   39.1160   -4.6770    0.0000 C   0  0
   38.4010   -5.0890    0.0000 C   0  0
   37.6870   -4.6770    0.0000 C   0  0
   36.9720   -5.0890    0.0000 C   0  0
   36.2580   -4.6770    0.0000 C   0  0
   35.5430   -5.0890    0.0000 C   0  0
   34.8290   -4.6770    0.0000 C   0  0
   34.1140   -5.0890    0.0000 C   0  0
   34.1140   -5.9140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07654

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14339

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   32.3260  -11.1440    0.0000 C   0  0
   32.3260  -11.9690    0.0000 C   0  0  1  0  0  0
   31.6120  -12.3810    0.0000 C   0  0
   33.0410  -10.7310    0.0000 O   0  0
   30.8980  -11.9690    0.0000 O   0  0
   33.0410  -12.3810    0.0000 O   0  0
   25.1820  -16.9190    0.0000 C   0  0
   25.1820  -16.0940    0.0000 C   0  0
   24.4670  -15.6810    0.0000 C   0  0
   24.4670  -14.8560    0.0000 C   0  0
   23.7530  -14.4440    0.0000 C   0  0
   23.0380  -14.8560    0.0000 C   0  0
   22.3240  -14.4440    0.0000 C   0  0
   22.3240  -13.6190    0.0000 C   0  0
   21.6090  -13.2060    0.0000 C   0  0
   21.6090  -12.3810    0.0000 C   0  0
   22.3240  -11.9690    0.0000 C   0  0
   23.0380  -12.3810    0.0000 C   0  0
   23.7530  -11.9690    0.0000 C   0  0
   24.4670  -12.3810    0.0000 C   0  0
   25.1820  -11.9690    0.0000 C   0  0
   25.8960  -12.3810    0.0000 C   0  0
   26.6110  -11.9690    0.0000 C   0  0
   27.3250  -12.3810    0.0000 C   0  0
   28.0400  -11.9690    0.0000 C   0  0
   28.7540  -12.3810    0.0000 C   0  0
   29.4680  -11.9690    0.0000 C   0  0
   30.1830  -12.3810    0.0000 C   0  0
   30.1830  -13.2060    0.0000 O   0  0
   35.1840  -11.1440    0.0000 C   0  0
   35.8990  -10.7310    0.0000 C   0  0
   35.8990   -9.9060    0.0000 C   0  0
   36.6130   -9.4940    0.0000 C   0  0
   36.6130   -8.6690    0.0000 C   0  0
   37.3280   -8.2560    0.0000 C   0  0
   38.0420   -8.6690    0.0000 C   0  0
   38.0420   -9.4940    0.0000 C   0  0
   38.7570   -9.9060    0.0000 C   0  0
   38.7570  -10.7310    0.0000 C   0  0
   38.0420  -11.1440    0.0000 C   0  0
   38.0420  -11.9690    0.0000 C   0  0
   37.3280  -12.3810    0.0000 C   0  0
   36.6130  -11.9690    0.0000 C   0  0
   35.8990  -12.3810    0.0000 C   0  0
   35.1840  -11.9690    0.0000 C   0  0
   34.4700  -12.3810    0.0000 C   0  0
   33.7550  -11.9690    0.0000 C   0  0
   33.7550  -11.1440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07655

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14340

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.5410   -5.0400    0.0000 C   0  0
   28.5410   -4.2150    0.0000 C   0  0  1  0  0  0
   27.8260   -3.8030    0.0000 C   0  0
   29.2550   -5.4530    0.0000 O   0  0
   27.1120   -4.2150    0.0000 O   0  0
   29.2550   -3.8030    0.0000 O   0  0
   19.9670   -6.6900    0.0000 C   0  0
   19.2520   -6.2780    0.0000 C   0  0
   18.5380   -6.6900    0.0000 C   0  0
   17.8240   -6.2780    0.0000 C   0  0
   17.1090   -6.6900    0.0000 C   0  0
   16.3950   -6.2780    0.0000 C   0  0
   16.3950   -5.4530    0.0000 C   0  0
   17.1090   -5.0400    0.0000 C   0  0
   17.1090   -4.2150    0.0000 C   0  0
   17.8240   -3.8030    0.0000 C   0  0
   18.5380   -4.2150    0.0000 C   0  0
   19.2520   -3.8030    0.0000 C   0  0
   19.9670   -4.2150    0.0000 C   0  0
   20.6810   -3.8030    0.0000 C   0  0
   21.3960   -4.2150    0.0000 C   0  0
   22.1100   -3.8030    0.0000 C   0  0
   22.8250   -4.2150    0.0000 C   0  0
   23.5390   -3.8030    0.0000 C   0  0
   24.2540   -4.2150    0.0000 C   0  0
   24.9680   -3.8030    0.0000 C   0  0
   25.6830   -4.2150    0.0000 C   0  0
   26.3970   -3.8030    0.0000 C   0  0
   26.3970   -2.9780    0.0000 O   0  0
   34.2560   -0.0900    0.0000 C   0  0
   34.9710   -0.5030    0.0000 C   0  0
   35.6850   -0.0900    0.0000 C   0  0
   36.4000   -0.5030    0.0000 C   0  0
   36.4000   -1.3280    0.0000 C   0  0
   37.1140   -1.7400    0.0000 C   0  0
   37.1140   -2.5650    0.0000 C   0  0
   36.4000   -2.9780    0.0000 C   0  0
   36.4000   -3.8030    0.0000 C   0  0
   35.6850   -4.2150    0.0000 C   0  0
   34.9710   -3.8030    0.0000 C   0  0
   34.2560   -4.2150    0.0000 C   0  0
   33.5420   -3.8030    0.0000 C   0  0
   32.8270   -4.2150    0.0000 C   0  0
   32.1130   -3.8030    0.0000 C   0  0
   31.3980   -4.2150    0.0000 C   0  0
   30.6840   -3.8030    0.0000 C   0  0
   29.9700   -4.2150    0.0000 C   0  0
   29.9700   -5.0400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07656

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14341

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.1510  -11.7260    0.0000 C   0  0
   33.1510  -12.5510    0.0000 C   0  0  1  0  0  0
   32.4370  -12.9640    0.0000 C   0  0
   33.8660  -11.3140    0.0000 O   0  0
   31.7220  -12.5510    0.0000 O   0  0
   33.8660  -12.9640    0.0000 O   0  0
   26.0070  -17.5010    0.0000 C   0  0
   26.0070  -16.6760    0.0000 C   0  0
   25.2920  -16.2640    0.0000 C   0  0
   25.2920  -15.4380    0.0000 C   0  0
   24.5780  -15.0260    0.0000 C   0  0
   23.8630  -15.4380    0.0000 C   0  0
   23.1490  -15.0260    0.0000 C   0  0
   23.1490  -14.2010    0.0000 C   0  0
   22.4340  -13.7880    0.0000 C   0  0
   22.4340  -12.9640    0.0000 C   0  0
   23.1490  -12.5510    0.0000 C   0  0
   23.8630  -12.9640    0.0000 C   0  0
   24.5780  -12.5510    0.0000 C   0  0
   25.2920  -12.9640    0.0000 C   0  0
   26.0070  -12.5510    0.0000 C   0  0
   26.7210  -12.9640    0.0000 C   0  0
   27.4360  -12.5510    0.0000 C   0  0
   28.1500  -12.9640    0.0000 C   0  0
   28.8650  -12.5510    0.0000 C   0  0
   29.5790  -12.9640    0.0000 C   0  0
   30.2940  -12.5510    0.0000 C   0  0
   31.0080  -12.9640    0.0000 C   0  0
   31.0080  -13.7880    0.0000 O   0  0
   35.2950  -10.4880    0.0000 C   0  0
   36.0090  -10.0760    0.0000 C   0  0
   36.0090   -9.2510    0.0000 C   0  0
   36.7240   -8.8380    0.0000 C   0  0
   37.4380   -9.2510    0.0000 C   0  0
   38.1530   -8.8380    0.0000 C   0  0
   38.8670   -9.2510    0.0000 C   0  0
   38.8670  -10.0760    0.0000 C   0  0
   39.5820  -10.4880    0.0000 C   0  0
   39.5820  -11.3140    0.0000 C   0  0
   38.8670  -11.7260    0.0000 C   0  0
   38.8670  -12.5510    0.0000 C   0  0
   38.1530  -12.9640    0.0000 C   0  0
   37.4380  -12.5510    0.0000 C   0  0
   36.7240  -12.9640    0.0000 C   0  0
   36.0090  -12.5510    0.0000 C   0  0
   35.2950  -12.9640    0.0000 C   0  0
   34.5800  -12.5510    0.0000 C   0  0
   34.5800  -11.7260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07657

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14342

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.8280  -14.4320    0.0000 C   0  0
   29.8280  -15.2570    0.0000 C   0  0  1  0  0  0
   29.1130  -15.6700    0.0000 C   0  0
   30.5420  -14.0200    0.0000 O   0  0
   28.3990  -15.2570    0.0000 O   0  0
   30.5420  -15.6700    0.0000 O   0  0
   22.6830  -20.2070    0.0000 C   0  0
   22.6830  -19.3820    0.0000 C   0  0
   21.9680  -18.9700    0.0000 C   0  0
   21.9680  -18.1450    0.0000 C   0  0
   21.2540  -17.7320    0.0000 C   0  0
   20.5390  -18.1450    0.0000 C   0  0
   19.8250  -17.7320    0.0000 C   0  0
   19.8250  -16.9070    0.0000 C   0  0
   19.1100  -16.4950    0.0000 C   0  0
   19.1100  -15.6700    0.0000 C   0  0
   19.8250  -15.2570    0.0000 C   0  0
   20.5390  -15.6700    0.0000 C   0  0
   21.2540  -15.2570    0.0000 C   0  0
   21.9680  -15.6700    0.0000 C   0  0
   22.6830  -15.2570    0.0000 C   0  0
   23.3970  -15.6700    0.0000 C   0  0
   24.1120  -15.2570    0.0000 C   0  0
   24.8260  -15.6700    0.0000 C   0  0
   25.5410  -15.2570    0.0000 C   0  0
   26.2550  -15.6700    0.0000 C   0  0
   26.9700  -15.2570    0.0000 C   0  0
   27.6840  -15.6700    0.0000 C   0  0
   27.6840  -16.4950    0.0000 O   0  0
   44.8320  -15.6700    0.0000 C   0  0
   44.1170  -15.2570    0.0000 C   0  0
   43.4020  -15.6700    0.0000 C   0  0
   42.6880  -15.2570    0.0000 C   0  0
   41.9740  -15.6700    0.0000 C   0  0
   41.2590  -15.2570    0.0000 C   0  0
   40.5450  -15.6700    0.0000 C   0  0
   39.8300  -15.2570    0.0000 C   0  0
   39.1160  -15.6700    0.0000 C   0  0
   38.4010  -15.2570    0.0000 C   0  0
   37.6870  -15.6700    0.0000 C   0  0
   36.9720  -15.2570    0.0000 C   0  0
   36.2580  -15.6700    0.0000 C   0  0
   35.5430  -15.2570    0.0000 C   0  0
   34.8290  -15.6700    0.0000 C   0  0
   34.1140  -15.2570    0.0000 C   0  0
   33.4000  -15.6700    0.0000 C   0  0
   32.6850  -15.2570    0.0000 C   0  0
   31.9710  -15.6700    0.0000 C   0  0
   31.2560  -15.2570    0.0000 C   0  0
   31.2560  -14.4320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:0/0:0)

> <Source_Id>
HMDB07658

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14343

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.6370   -4.0780    0.0000 C   0  0
   31.6370   -3.2530    0.0000 C   0  0  1  0  0  0
   30.9220   -2.8400    0.0000 C   0  0
   32.3510   -4.4900    0.0000 O   0  0
   30.2080   -3.2530    0.0000 O   0  0
   32.3510   -2.8400    0.0000 O   0  0
   23.0630   -5.7280    0.0000 C   0  0
   22.3480   -5.3160    0.0000 C   0  0
   21.6340   -5.7280    0.0000 C   0  0
   20.9200   -5.3160    0.0000 C   0  0
   20.2050   -5.7280    0.0000 C   0  0
   19.4910   -5.3160    0.0000 C   0  0
   19.4910   -4.4900    0.0000 C   0  0
   20.2050   -4.0780    0.0000 C   0  0
   20.2050   -3.2530    0.0000 C   0  0
   20.9200   -2.8400    0.0000 C   0  0
   21.6340   -3.2530    0.0000 C   0  0
   22.3480   -2.8400    0.0000 C   0  0
   23.0630   -3.2530    0.0000 C   0  0
   23.7780   -2.8400    0.0000 C   0  0
   24.4920   -3.2530    0.0000 C   0  0
   25.2060   -2.8400    0.0000 C   0  0
   25.9210   -3.2530    0.0000 C   0  0
   26.6350   -2.8400    0.0000 C   0  0
   27.3500   -3.2530    0.0000 C   0  0
   28.0640   -2.8400    0.0000 C   0  0
   28.7790   -3.2530    0.0000 C   0  0
   29.4930   -2.8400    0.0000 C   0  0
   29.4930   -2.0150    0.0000 O   0  0
   38.0670    2.1100    0.0000 C   0  0
   38.7810    1.6970    0.0000 C   0  0
   38.7810    0.8720    0.0000 C   0  0
   39.4960    0.4600    0.0000 C   0  0
   39.4960   -0.3660    0.0000 C   0  0
   40.2100   -0.7780    0.0000 C   0  0
   40.2100   -1.6030    0.0000 C   0  0
   40.9250   -2.0150    0.0000 C   0  0
   40.9250   -2.8400    0.0000 C   0  0
   40.2100   -3.2530    0.0000 C   0  0
   39.4960   -2.8400    0.0000 C   0  0
   38.7810   -3.2530    0.0000 C   0  0
   38.0670   -2.8400    0.0000 C   0  0
   37.3520   -3.2530    0.0000 C   0  0
   36.6380   -2.8400    0.0000 C   0  0
   35.9240   -3.2530    0.0000 C   0  0
   35.2090   -2.8400    0.0000 C   0  0
   34.4940   -3.2530    0.0000 C   0  0
   33.7800   -2.8400    0.0000 C   0  0
   33.0660   -3.2530    0.0000 C   0  0
   33.0660   -4.0780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07659

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14344

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.5430   -4.5790    0.0000 C   0  0
   32.5430   -3.7540    0.0000 C   0  0  1  0  0  0
   31.8290   -3.3420    0.0000 C   0  0
   33.2580   -4.9920    0.0000 O   0  0
   31.1140   -3.7540    0.0000 O   0  0
   33.2580   -3.3420    0.0000 O   0  0
   23.9690   -6.2290    0.0000 C   0  0
   23.2550   -5.8170    0.0000 C   0  0
   22.5400   -6.2290    0.0000 C   0  0
   21.8260   -5.8170    0.0000 C   0  0
   21.1120   -6.2290    0.0000 C   0  0
   20.3970   -5.8170    0.0000 C   0  0
   20.3970   -4.9920    0.0000 C   0  0
   21.1120   -4.5790    0.0000 C   0  0
   21.1120   -3.7540    0.0000 C   0  0
   21.8260   -3.3420    0.0000 C   0  0
   22.5400   -3.7540    0.0000 C   0  0
   23.2550   -3.3420    0.0000 C   0  0
   23.9690   -3.7540    0.0000 C   0  0
   24.6840   -3.3420    0.0000 C   0  0
   25.3980   -3.7540    0.0000 C   0  0
   26.1130   -3.3420    0.0000 C   0  0
   26.8270   -3.7540    0.0000 C   0  0
   27.5420   -3.3420    0.0000 C   0  0
   28.2560   -3.7540    0.0000 C   0  0
   28.9710   -3.3420    0.0000 C   0  0
   29.6850   -3.7540    0.0000 C   0  0
   30.4000   -3.3420    0.0000 C   0  0
   30.4000   -2.5170    0.0000 O   0  0
   38.9730   -0.8670    0.0000 C   0  0
   39.6880   -1.2790    0.0000 C   0  0
   40.4020   -0.8670    0.0000 C   0  0
   41.1170   -1.2790    0.0000 C   0  0
   41.8310   -0.8670    0.0000 C   0  0
   42.5460   -1.2790    0.0000 C   0  0
   42.5460   -2.1040    0.0000 C   0  0
   41.8310   -2.5170    0.0000 C   0  0
   41.8310   -3.3420    0.0000 C   0  0
   41.1170   -3.7540    0.0000 C   0  0
   40.4020   -3.3420    0.0000 C   0  0
   39.6880   -3.7540    0.0000 C   0  0
   38.9730   -3.3420    0.0000 C   0  0
   38.2590   -3.7540    0.0000 C   0  0
   37.5440   -3.3420    0.0000 C   0  0
   36.8300   -3.7540    0.0000 C   0  0
   36.1150   -3.3420    0.0000 C   0  0
   35.4010   -3.7540    0.0000 C   0  0
   34.6860   -3.3420    0.0000 C   0  0
   33.9720   -3.7540    0.0000 C   0  0
   33.9720   -4.5790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07660

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14345

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.5590   -5.4420    0.0000 C   0  0
   28.5590   -4.6160    0.0000 C   0  0  1  0  0  0
   27.8450   -4.2040    0.0000 C   0  0
   29.2740   -5.8540    0.0000 O   0  0
   27.1300   -4.6160    0.0000 O   0  0
   29.2740   -4.2040    0.0000 O   0  0
   19.9850   -7.0920    0.0000 C   0  0
   19.2710   -6.6790    0.0000 C   0  0
   18.5560   -7.0920    0.0000 C   0  0
   17.8420   -6.6790    0.0000 C   0  0
   17.1280   -7.0920    0.0000 C   0  0
   16.4130   -6.6790    0.0000 C   0  0
   16.4130   -5.8540    0.0000 C   0  0
   17.1280   -5.4420    0.0000 C   0  0
   17.1280   -4.6160    0.0000 C   0  0
   17.8420   -4.2040    0.0000 C   0  0
   18.5560   -4.6160    0.0000 C   0  0
   19.2710   -4.2040    0.0000 C   0  0
   19.9850   -4.6160    0.0000 C   0  0
   20.7000   -4.2040    0.0000 C   0  0
   21.4140   -4.6160    0.0000 C   0  0
   22.1290   -4.2040    0.0000 C   0  0
   22.8430   -4.6160    0.0000 C   0  0
   23.5580   -4.2040    0.0000 C   0  0
   24.2720   -4.6160    0.0000 C   0  0
   24.9870   -4.2040    0.0000 C   0  0
   25.7010   -4.6160    0.0000 C   0  0
   26.4160   -4.2040    0.0000 C   0  0
   26.4160   -3.3790    0.0000 O   0  0
   29.2740    3.2210    0.0000 C   0  0
   29.9880    2.8080    0.0000 C   0  0
   29.9880    1.9840    0.0000 C   0  0
   30.7020    1.5710    0.0000 C   0  0
   30.7020    0.7460    0.0000 C   0  0
   31.4170    0.3340    0.0000 C   0  0
   31.4170   -0.4920    0.0000 C   0  0
   32.1310   -0.9040    0.0000 C   0  0
   32.8460   -0.4920    0.0000 C   0  0
   33.5600   -0.9040    0.0000 C   0  0
   33.5600   -1.7290    0.0000 C   0  0
   34.2750   -2.1420    0.0000 C   0  0
   34.2750   -2.9660    0.0000 C   0  0
   33.5600   -3.3790    0.0000 C   0  0
   33.5600   -4.2040    0.0000 C   0  0
   32.8460   -4.6160    0.0000 C   0  0
   32.1310   -4.2040    0.0000 C   0  0
   31.4170   -4.6160    0.0000 C   0  0
   30.7020   -4.2040    0.0000 C   0  0
   29.9880   -4.6160    0.0000 C   0  0
   29.9880   -5.4420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07661

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14346

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.2280  -11.5540    0.0000 C   0  0
   32.2280  -12.3790    0.0000 C   0  0  1  0  0  0
   31.5130  -12.7910    0.0000 C   0  0
   32.9420  -11.1410    0.0000 O   0  0
   30.7990  -12.3790    0.0000 O   0  0
   32.9420  -12.7910    0.0000 O   0  0
   25.0830  -17.3290    0.0000 C   0  0
   25.0830  -16.5040    0.0000 C   0  0
   24.3680  -16.0910    0.0000 C   0  0
   24.3680  -15.2660    0.0000 C   0  0
   23.6540  -14.8540    0.0000 C   0  0
   22.9390  -15.2660    0.0000 C   0  0
   22.2250  -14.8540    0.0000 C   0  0
   22.2250  -14.0290    0.0000 C   0  0
   21.5100  -13.6160    0.0000 C   0  0
   21.5100  -12.7910    0.0000 C   0  0
   22.2250  -12.3790    0.0000 C   0  0
   22.9390  -12.7910    0.0000 C   0  0
   23.6540  -12.3790    0.0000 C   0  0
   24.3680  -12.7910    0.0000 C   0  0
   25.0830  -12.3790    0.0000 C   0  0
   25.7970  -12.7910    0.0000 C   0  0
   26.5120  -12.3790    0.0000 C   0  0
   27.2260  -12.7910    0.0000 C   0  0
   27.9410  -12.3790    0.0000 C   0  0
   28.6550  -12.7910    0.0000 C   0  0
   29.3700  -12.3790    0.0000 C   0  0
   30.0840  -12.7910    0.0000 C   0  0
   30.0840  -13.6160    0.0000 O   0  0
   36.5140  -11.5540    0.0000 C   0  0
   37.2290  -11.1410    0.0000 C   0  0
   37.2290  -10.3160    0.0000 C   0  0
   37.9430   -9.9040    0.0000 C   0  0
   37.9430   -9.0790    0.0000 C   0  0
   38.6580   -8.6660    0.0000 C   0  0
   39.3720   -9.0790    0.0000 C   0  0
   39.3720   -9.9040    0.0000 C   0  0
   40.0870  -10.3160    0.0000 C   0  0
   40.0870  -11.1410    0.0000 C   0  0
   39.3720  -11.5540    0.0000 C   0  0
   39.3720  -12.3790    0.0000 C   0  0
   38.6580  -12.7910    0.0000 C   0  0
   37.9430  -12.3790    0.0000 C   0  0
   37.2290  -12.7910    0.0000 C   0  0
   36.5140  -12.3790    0.0000 C   0  0
   35.8000  -12.7910    0.0000 C   0  0
   35.0850  -12.3790    0.0000 C   0  0
   34.3710  -12.7910    0.0000 C   0  0
   33.6560  -12.3790    0.0000 C   0  0
   33.6560  -11.5540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07662

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14347

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   30.8280   -5.3290    0.0000 C   0  0
   30.8280   -4.5040    0.0000 C   0  0  1  0  0  0
   30.1140   -4.0920    0.0000 C   0  0
   31.5430   -5.7420    0.0000 O   0  0
   29.4000   -4.5040    0.0000 O   0  0
   31.5430   -4.0920    0.0000 O   0  0
   22.2550   -6.9790    0.0000 C   0  0
   21.5400   -6.5670    0.0000 C   0  0
   20.8260   -6.9790    0.0000 C   0  0
   20.1110   -6.5670    0.0000 C   0  0
   19.3970   -6.9790    0.0000 C   0  0
   18.6820   -6.5670    0.0000 C   0  0
   18.6820   -5.7420    0.0000 C   0  0
   19.3970   -5.3290    0.0000 C   0  0
   19.3970   -4.5040    0.0000 C   0  0
   20.1110   -4.0920    0.0000 C   0  0
   20.8260   -4.5040    0.0000 C   0  0
   21.5400   -4.0920    0.0000 C   0  0
   22.2550   -4.5040    0.0000 C   0  0
   22.9690   -4.0920    0.0000 C   0  0
   23.6840   -4.5040    0.0000 C   0  0
   24.3980   -4.0920    0.0000 C   0  0
   25.1130   -4.5040    0.0000 C   0  0
   25.8270   -4.0920    0.0000 C   0  0
   26.5420   -4.5040    0.0000 C   0  0
   27.2560   -4.0920    0.0000 C   0  0
   27.9700   -4.5040    0.0000 C   0  0
   28.6850   -4.0920    0.0000 C   0  0
   28.6850   -3.2670    0.0000 O   0  0
   35.1150   -2.8540    0.0000 C   0  0
   34.4010   -3.2670    0.0000 C   0  0
   33.6860   -2.8540    0.0000 C   0  0
   33.6860   -2.0290    0.0000 C   0  0
   32.9720   -1.6170    0.0000 C   0  0
   32.9720   -0.7920    0.0000 C   0  0
   33.6860   -0.3790    0.0000 C   0  0
   34.4010   -0.7920    0.0000 C   0  0
   35.1150   -0.3790    0.0000 C   0  0
   35.8300   -0.7920    0.0000 C   0  0
   35.8300   -1.6170    0.0000 C   0  0
   36.5440   -2.0290    0.0000 C   0  0
   36.5440   -2.8540    0.0000 C   0  0
   35.8300   -3.2670    0.0000 C   0  0
   35.8300   -4.0920    0.0000 C   0  0
   35.1150   -4.5040    0.0000 C   0  0
   34.4010   -4.0920    0.0000 C   0  0
   33.6860   -4.5040    0.0000 C   0  0
   32.9720   -4.0920    0.0000 C   0  0
   32.2570   -4.5040    0.0000 C   0  0
   32.2570   -5.3290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07663

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14348

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.4520  -11.7380    0.0000 C   0  0
   31.4520  -12.5630    0.0000 C   0  0  1  0  0  0
   30.7370  -12.9760    0.0000 C   0  0
   32.1660  -11.3260    0.0000 O   0  0
   30.0230  -12.5630    0.0000 O   0  0
   32.1660  -12.9760    0.0000 O   0  0
   24.3070  -17.5130    0.0000 C   0  0
   24.3070  -16.6880    0.0000 C   0  0
   23.5920  -16.2760    0.0000 C   0  0
   23.5920  -15.4500    0.0000 C   0  0
   22.8780  -15.0380    0.0000 C   0  0
   22.1630  -15.4500    0.0000 C   0  0
   21.4490  -15.0380    0.0000 C   0  0
   21.4490  -14.2130    0.0000 C   0  0
   20.7340  -13.8000    0.0000 C   0  0
   20.7340  -12.9760    0.0000 C   0  0
   21.4490  -12.5630    0.0000 C   0  0
   22.1630  -12.9760    0.0000 C   0  0
   22.8780  -12.5630    0.0000 C   0  0
   23.5920  -12.9760    0.0000 C   0  0
   24.3070  -12.5630    0.0000 C   0  0
   25.0210  -12.9760    0.0000 C   0  0
   25.7360  -12.5630    0.0000 C   0  0
   26.4500  -12.9760    0.0000 C   0  0
   27.1650  -12.5630    0.0000 C   0  0
   27.8790  -12.9760    0.0000 C   0  0
   28.5940  -12.5630    0.0000 C   0  0
   29.3080  -12.9760    0.0000 C   0  0
   29.3080  -13.8000    0.0000 O   0  0
   35.0240  -10.5000    0.0000 C   0  0
   35.7380  -10.0880    0.0000 C   0  0
   35.7380   -9.2630    0.0000 C   0  0
   36.4530   -8.8500    0.0000 C   0  0
   37.1670   -9.2630    0.0000 C   0  0
   37.8820   -8.8500    0.0000 C   0  0
   38.5960   -9.2630    0.0000 C   0  0
   38.5960  -10.0880    0.0000 C   0  0
   39.3110  -10.5000    0.0000 C   0  0
   39.3110  -11.3260    0.0000 C   0  0
   38.5960  -11.7380    0.0000 C   0  0
   38.5960  -12.5630    0.0000 C   0  0
   37.8820  -12.9760    0.0000 C   0  0
   37.1670  -12.5630    0.0000 C   0  0
   36.4530  -12.9760    0.0000 C   0  0
   35.7380  -12.5630    0.0000 C   0  0
   35.0240  -12.9760    0.0000 C   0  0
   34.3090  -12.5630    0.0000 C   0  0
   33.5950  -12.9760    0.0000 C   0  0
   32.8800  -12.5630    0.0000 C   0  0
   32.8800  -11.7380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07664

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14349

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.6280   -5.5810    0.0000 C   0  0
   27.6280   -4.7560    0.0000 C   0  0  1  0  0  0
   26.9130   -4.3430    0.0000 C   0  0
   28.3420   -5.9930    0.0000 O   0  0
   26.1990   -4.7560    0.0000 O   0  0
   28.3420   -4.3430    0.0000 O   0  0
   19.0540   -7.2310    0.0000 C   0  0
   18.3400   -6.8180    0.0000 C   0  0
   17.6250   -7.2310    0.0000 C   0  0
   16.9110   -6.8180    0.0000 C   0  0
   16.1960   -7.2310    0.0000 C   0  0
   15.4820   -6.8180    0.0000 C   0  0
   15.4820   -5.9930    0.0000 C   0  0
   16.1960   -5.5810    0.0000 C   0  0
   16.1960   -4.7560    0.0000 C   0  0
   16.9110   -4.3430    0.0000 C   0  0
   17.6250   -4.7560    0.0000 C   0  0
   18.3400   -4.3430    0.0000 C   0  0
   19.0540   -4.7560    0.0000 C   0  0
   19.7690   -4.3430    0.0000 C   0  0
   20.4830   -4.7560    0.0000 C   0  0
   21.1980   -4.3430    0.0000 C   0  0
   21.9120   -4.7560    0.0000 C   0  0
   22.6260   -4.3430    0.0000 C   0  0
   23.3410   -4.7560    0.0000 C   0  0
   24.0550   -4.3430    0.0000 C   0  0
   24.7700   -4.7560    0.0000 C   0  0
   25.4840   -4.3430    0.0000 C   0  0
   25.4840   -3.5180    0.0000 O   0  0
   30.4860   -3.1060    0.0000 C   0  0
   29.7710   -3.5180    0.0000 C   0  0
   29.0570   -3.1060    0.0000 C   0  0
   29.0570   -2.2810    0.0000 C   0  0
   29.7710   -1.8680    0.0000 C   0  0
   29.7710   -1.0430    0.0000 C   0  0
   30.4860   -0.6310    0.0000 C   0  0
   31.2000   -1.0430    0.0000 C   0  0
   31.9150   -0.6310    0.0000 C   0  0
   32.6290   -1.0430    0.0000 C   0  0
   32.6290   -1.8680    0.0000 C   0  0
   33.3440   -2.2810    0.0000 C   0  0
   33.3440   -3.1060    0.0000 C   0  0
   32.6290   -3.5180    0.0000 C   0  0
   32.6290   -4.3430    0.0000 C   0  0
   31.9150   -4.7560    0.0000 C   0  0
   31.2000   -4.3430    0.0000 C   0  0
   30.4860   -4.7560    0.0000 C   0  0
   29.7710   -4.3430    0.0000 C   0  0
   29.0570   -4.7560    0.0000 C   0  0
   29.0570   -5.5810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07665

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14350

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.4700  -11.5830    0.0000 C   0  0
   30.4700  -12.4080    0.0000 C   0  0  1  0  0  0
   29.7560  -12.8210    0.0000 C   0  0
   31.1850  -11.1710    0.0000 O   0  0
   29.0420  -12.4080    0.0000 O   0  0
   31.1850  -12.8210    0.0000 O   0  0
   23.3260  -17.3580    0.0000 C   0  0
   23.3260  -16.5330    0.0000 C   0  0
   22.6110  -16.1210    0.0000 C   0  0
   22.6110  -15.2960    0.0000 C   0  0
   21.8970  -14.8830    0.0000 C   0  0
   21.1820  -15.2960    0.0000 C   0  0
   20.4680  -14.8830    0.0000 C   0  0
   20.4680  -14.0580    0.0000 C   0  0
   19.7530  -13.6460    0.0000 C   0  0
   19.7530  -12.8210    0.0000 C   0  0
   20.4680  -12.4080    0.0000 C   0  0
   21.1820  -12.8210    0.0000 C   0  0
   21.8970  -12.4080    0.0000 C   0  0
   22.6110  -12.8210    0.0000 C   0  0
   23.3260  -12.4080    0.0000 C   0  0
   24.0400  -12.8210    0.0000 C   0  0
   24.7550  -12.4080    0.0000 C   0  0
   25.4690  -12.8210    0.0000 C   0  0
   26.1840  -12.4080    0.0000 C   0  0
   26.8980  -12.8210    0.0000 C   0  0
   27.6130  -12.4080    0.0000 C   0  0
   28.3270  -12.8210    0.0000 C   0  0
   28.3270  -13.6460    0.0000 O   0  0
   46.9030  -12.8210    0.0000 C   0  0
   46.1890  -12.4080    0.0000 C   0  0
   45.4740  -12.8210    0.0000 C   0  0
   44.7600  -12.4080    0.0000 C   0  0
   44.0450  -12.8210    0.0000 C   0  0
   43.3310  -12.4080    0.0000 C   0  0
   42.6160  -12.8210    0.0000 C   0  0
   41.9020  -12.4080    0.0000 C   0  0
   41.1880  -12.8210    0.0000 C   0  0
   40.4730  -12.4080    0.0000 C   0  0
   39.7590  -12.8210    0.0000 C   0  0
   39.0440  -12.4080    0.0000 C   0  0
   38.3300  -12.8210    0.0000 C   0  0
   37.6150  -12.4080    0.0000 C   0  0
   36.9010  -12.8210    0.0000 C   0  0
   36.1860  -12.4080    0.0000 C   0  0
   35.4720  -12.8210    0.0000 C   0  0
   34.7570  -12.4080    0.0000 C   0  0
   34.0430  -12.8210    0.0000 C   0  0
   33.3280  -12.4080    0.0000 C   0  0
   32.6140  -12.8210    0.0000 C   0  0
   31.8990  -12.4080    0.0000 C   0  0
   31.8990  -11.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:0/0:0)

> <Source_Id>
HMDB07666

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14351

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.7670   -4.8920    0.0000 C   0  0
   30.7670   -4.0680    0.0000 C   0  0  1  0  0  0
   30.0520   -3.6550    0.0000 C   0  0
   31.4810   -5.3050    0.0000 O   0  0
   29.3380   -4.0680    0.0000 O   0  0
   31.4810   -3.6550    0.0000 O   0  0
   22.1930   -6.5420    0.0000 C   0  0
   21.4790   -6.1300    0.0000 C   0  0
   20.7640   -6.5420    0.0000 C   0  0
   20.0500   -6.1300    0.0000 C   0  0
   19.3350   -6.5420    0.0000 C   0  0
   18.6210   -6.1300    0.0000 C   0  0
   18.6210   -5.3050    0.0000 C   0  0
   19.3350   -4.8920    0.0000 C   0  0
   19.3350   -4.0680    0.0000 C   0  0
   20.0500   -3.6550    0.0000 C   0  0
   20.7640   -4.0680    0.0000 C   0  0
   21.4790   -3.6550    0.0000 C   0  0
   22.1930   -4.0680    0.0000 C   0  0
   22.9080   -3.6550    0.0000 C   0  0
   23.6220   -4.0680    0.0000 C   0  0
   24.3370   -3.6550    0.0000 C   0  0
   25.0510   -4.0680    0.0000 C   0  0
   25.7660   -3.6550    0.0000 C   0  0
   26.4800   -4.0680    0.0000 C   0  0
   27.1950   -3.6550    0.0000 C   0  0
   27.9090   -4.0680    0.0000 C   0  0
   28.6240   -3.6550    0.0000 C   0  0
   28.6240   -2.8300    0.0000 O   0  0
   38.6260    1.2950    0.0000 C   0  0
   39.3410    0.8820    0.0000 C   0  0
   39.3410    0.0580    0.0000 C   0  0
   40.0550   -0.3550    0.0000 C   0  0
   40.0550   -1.1800    0.0000 C   0  0
   40.7700   -1.5920    0.0000 C   0  0
   40.7700   -2.4180    0.0000 C   0  0
   41.4840   -2.8300    0.0000 C   0  0
   41.4840   -3.6550    0.0000 C   0  0
   40.7700   -4.0680    0.0000 C   0  0
   40.0550   -3.6550    0.0000 C   0  0
   39.3410   -4.0680    0.0000 C   0  0
   38.6260   -3.6550    0.0000 C   0  0
   37.9120   -4.0680    0.0000 C   0  0
   37.1970   -3.6550    0.0000 C   0  0
   36.4830   -4.0680    0.0000 C   0  0
   35.7680   -3.6550    0.0000 C   0  0
   35.0540   -4.0680    0.0000 C   0  0
   34.3390   -3.6550    0.0000 C   0  0
   33.6250   -4.0680    0.0000 C   0  0
   32.9100   -3.6550    0.0000 C   0  0
   32.1960   -4.0680    0.0000 C   0  0
   32.1960   -4.8920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07667

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14352

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.4900   -5.4800    0.0000 C   0  0
   31.4900   -4.6560    0.0000 C   0  0  1  0  0  0
   30.7760   -4.2430    0.0000 C   0  0
   32.2050   -5.8930    0.0000 O   0  0
   30.0610   -4.6560    0.0000 O   0  0
   32.2050   -4.2430    0.0000 O   0  0
   22.9160   -7.1300    0.0000 C   0  0
   22.2020   -6.7180    0.0000 C   0  0
   21.4880   -7.1300    0.0000 C   0  0
   20.7730   -6.7180    0.0000 C   0  0
   20.0590   -7.1300    0.0000 C   0  0
   19.3440   -6.7180    0.0000 C   0  0
   19.3440   -5.8930    0.0000 C   0  0
   20.0590   -5.4800    0.0000 C   0  0
   20.0590   -4.6560    0.0000 C   0  0
   20.7730   -4.2430    0.0000 C   0  0
   21.4880   -4.6560    0.0000 C   0  0
   22.2020   -4.2430    0.0000 C   0  0
   22.9160   -4.6560    0.0000 C   0  0
   23.6310   -4.2430    0.0000 C   0  0
   24.3460   -4.6560    0.0000 C   0  0
   25.0600   -4.2430    0.0000 C   0  0
   25.7740   -4.6560    0.0000 C   0  0
   26.4890   -4.2430    0.0000 C   0  0
   27.2030   -4.6560    0.0000 C   0  0
   27.9180   -4.2430    0.0000 C   0  0
   28.6320   -4.6560    0.0000 C   0  0
   29.3470   -4.2430    0.0000 C   0  0
   29.3470   -3.4180    0.0000 O   0  0
   39.3490   -1.7680    0.0000 C   0  0
   40.0640   -2.1800    0.0000 C   0  0
   40.7780   -1.7680    0.0000 C   0  0
   41.4930   -2.1800    0.0000 C   0  0
   42.2070   -1.7680    0.0000 C   0  0
   42.9220   -2.1800    0.0000 C   0  0
   42.9220   -3.0060    0.0000 C   0  0
   42.2070   -3.4180    0.0000 C   0  0
   42.2070   -4.2430    0.0000 C   0  0
   41.4930   -4.6560    0.0000 C   0  0
   40.7780   -4.2430    0.0000 C   0  0
   40.0640   -4.6560    0.0000 C   0  0
   39.3490   -4.2430    0.0000 C   0  0
   38.6350   -4.6560    0.0000 C   0  0
   37.9200   -4.2430    0.0000 C   0  0
   37.2060   -4.6560    0.0000 C   0  0
   36.4920   -4.2430    0.0000 C   0  0
   35.7770   -4.6560    0.0000 C   0  0
   35.0630   -4.2430    0.0000 C   0  0
   34.3480   -4.6560    0.0000 C   0  0
   33.6340   -4.2430    0.0000 C   0  0
   32.9190   -4.6560    0.0000 C   0  0
   32.9190   -5.4800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:2(13Z,16Z)/0:0)
LMGL02010291

> <Source_Id>
HMDB07668
LMGL02010291

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14353

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.4690   -3.6360    0.0000 C   0  0
   31.4690   -2.8110    0.0000 C   0  0  1  0  0  0
   30.7550   -2.3990    0.0000 C   0  0
   32.1840   -4.0490    0.0000 O   0  0
   30.0400   -2.8110    0.0000 O   0  0
   32.1840   -2.3990    0.0000 O   0  0
   22.8960   -5.2860    0.0000 C   0  0
   22.1810   -4.8740    0.0000 C   0  0
   21.4670   -5.2860    0.0000 C   0  0
   20.7520   -4.8740    0.0000 C   0  0
   20.0380   -5.2860    0.0000 C   0  0
   19.3230   -4.8740    0.0000 C   0  0
   19.3230   -4.0490    0.0000 C   0  0
   20.0380   -3.6360    0.0000 C   0  0
   20.0380   -2.8110    0.0000 C   0  0
   20.7520   -2.3990    0.0000 C   0  0
   21.4670   -2.8110    0.0000 C   0  0
   22.1810   -2.3990    0.0000 C   0  0
   22.8960   -2.8110    0.0000 C   0  0
   23.6100   -2.3990    0.0000 C   0  0
   24.3250   -2.8110    0.0000 C   0  0
   25.0390   -2.3990    0.0000 C   0  0
   25.7540   -2.8110    0.0000 C   0  0
   26.4680   -2.3990    0.0000 C   0  0
   27.1830   -2.8110    0.0000 C   0  0
   27.8970   -2.3990    0.0000 C   0  0
   28.6120   -2.8110    0.0000 C   0  0
   29.3260   -2.3990    0.0000 C   0  0
   29.3260   -1.5740    0.0000 O   0  0
   37.1850   -1.1610    0.0000 C   0  0
   36.4710   -1.5740    0.0000 C   0  0
   35.7560   -1.1610    0.0000 C   0  0
   35.7560   -0.3360    0.0000 C   0  0
   35.0420    0.0760    0.0000 C   0  0
   35.0420    0.9010    0.0000 C   0  0
   35.7560    1.3140    0.0000 C   0  0
   36.4710    0.9010    0.0000 C   0  0
   37.1850    1.3140    0.0000 C   0  0
   37.9000    0.9010    0.0000 C   0  0
   37.9000    0.0760    0.0000 C   0  0
   38.6140   -0.3360    0.0000 C   0  0
   38.6140   -1.1610    0.0000 C   0  0
   37.9000   -1.5740    0.0000 C   0  0
   37.9000   -2.3990    0.0000 C   0  0
   37.1850   -2.8110    0.0000 C   0  0
   36.4710   -2.3990    0.0000 C   0  0
   35.7560   -2.8110    0.0000 C   0  0
   35.0420   -2.3990    0.0000 C   0  0
   34.3270   -2.8110    0.0000 C   0  0
   33.6130   -2.3990    0.0000 C   0  0
   32.8980   -2.8110    0.0000 C   0  0
   32.8980   -3.6360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010295

> <Source_Id>
HMDB07669
LMGL02010295

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14354

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.9580  -10.4950    0.0000 C   0  0
   30.9580  -11.3200    0.0000 C   0  0  1  0  0  0
   30.2440  -11.7330    0.0000 C   0  0
   31.6730  -10.0830    0.0000 O   0  0
   29.5300  -11.3200    0.0000 O   0  0
   31.6730  -11.7330    0.0000 O   0  0
   23.8140  -16.2700    0.0000 C   0  0
   23.8140  -15.4450    0.0000 C   0  0
   23.0990  -15.0330    0.0000 C   0  0
   23.0990  -14.2080    0.0000 C   0  0
   22.3850  -13.7950    0.0000 C   0  0
   21.6700  -14.2080    0.0000 C   0  0
   20.9560  -13.7950    0.0000 C   0  0
   20.9560  -12.9700    0.0000 C   0  0
   20.2410  -12.5580    0.0000 C   0  0
   20.2410  -11.7330    0.0000 C   0  0
   20.9560  -11.3200    0.0000 C   0  0
   21.6700  -11.7330    0.0000 C   0  0
   22.3850  -11.3200    0.0000 C   0  0
   23.0990  -11.7330    0.0000 C   0  0
   23.8140  -11.3200    0.0000 C   0  0
   24.5280  -11.7330    0.0000 C   0  0
   25.2430  -11.3200    0.0000 C   0  0
   25.9570  -11.7330    0.0000 C   0  0
   26.6720  -11.3200    0.0000 C   0  0
   27.3860  -11.7330    0.0000 C   0  0
   28.1000  -11.3200    0.0000 C   0  0
   28.8150  -11.7330    0.0000 C   0  0
   28.8150  -12.5580    0.0000 O   0  0
   29.5300   -5.5450    0.0000 C   0  0
   29.5300   -6.3700    0.0000 C   0  0
   30.2440   -6.7830    0.0000 C   0  0
   30.2440   -7.6080    0.0000 C   0  0
   30.9580   -8.0200    0.0000 C   0  0
   30.9580   -8.8450    0.0000 C   0  0
   31.6730   -9.2580    0.0000 C   0  0
   32.3870   -8.8450    0.0000 C   0  0
   32.3870   -8.0200    0.0000 C   0  0
   33.1020   -7.6080    0.0000 C   0  0
   33.8160   -8.0200    0.0000 C   0  0
   34.5310   -7.6080    0.0000 C   0  0
   35.2450   -8.0200    0.0000 C   0  0
   35.2450   -8.8450    0.0000 C   0  0
   35.9600   -9.2580    0.0000 C   0  0
   35.9600  -10.0830    0.0000 C   0  0
   35.2450  -10.4950    0.0000 C   0  0
   35.2450  -11.3200    0.0000 C   0  0
   34.5310  -11.7330    0.0000 C   0  0
   33.8160  -11.3200    0.0000 C   0  0
   33.1020  -11.7330    0.0000 C   0  0
   32.3870  -11.3200    0.0000 C   0  0
   32.3870  -10.4950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07670

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14355

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.9800   -4.8670    0.0000 C   0  0
   28.9800   -4.0420    0.0000 C   0  0  1  0  0  0
   28.2650   -3.6290    0.0000 C   0  0
   29.6940   -5.2790    0.0000 O   0  0
   27.5510   -4.0420    0.0000 O   0  0
   29.6940   -3.6290    0.0000 O   0  0
   20.4060   -6.5170    0.0000 C   0  0
   19.6920   -6.1040    0.0000 C   0  0
   18.9770   -6.5170    0.0000 C   0  0
   18.2620   -6.1040    0.0000 C   0  0
   17.5480   -6.5170    0.0000 C   0  0
   16.8340   -6.1040    0.0000 C   0  0
   16.8340   -5.2790    0.0000 C   0  0
   17.5480   -4.8670    0.0000 C   0  0
   17.5480   -4.0420    0.0000 C   0  0
   18.2620   -3.6290    0.0000 C   0  0
   18.9770   -4.0420    0.0000 C   0  0
   19.6920   -3.6290    0.0000 C   0  0
   20.4060   -4.0420    0.0000 C   0  0
   21.1200   -3.6290    0.0000 C   0  0
   21.8350   -4.0420    0.0000 C   0  0
   22.5490   -3.6290    0.0000 C   0  0
   23.2640   -4.0420    0.0000 C   0  0
   23.9780   -3.6290    0.0000 C   0  0
   24.6930   -4.0420    0.0000 C   0  0
   25.4070   -3.6290    0.0000 C   0  0
   26.1220   -4.0420    0.0000 C   0  0
   26.8360   -3.6290    0.0000 C   0  0
   26.8360   -2.8040    0.0000 O   0  0
   33.2660   -2.3920    0.0000 C   0  0
   32.5520   -2.8040    0.0000 C   0  0
   31.8380   -2.3920    0.0000 C   0  0
   31.8380   -1.5670    0.0000 C   0  0
   32.5520   -1.1540    0.0000 C   0  0
   32.5520   -0.3290    0.0000 C   0  0
   33.2660    0.0830    0.0000 C   0  0
   33.9810   -0.3290    0.0000 C   0  0
   34.6950    0.0830    0.0000 C   0  0
   35.4100   -0.3290    0.0000 C   0  0
   35.4100   -1.1540    0.0000 C   0  0
   36.1240   -1.5670    0.0000 C   0  0
   36.1240   -2.3920    0.0000 C   0  0
   35.4100   -2.8040    0.0000 C   0  0
   35.4100   -3.6290    0.0000 C   0  0
   34.6950   -4.0420    0.0000 C   0  0
   33.9810   -3.6290    0.0000 C   0  0
   33.2660   -4.0420    0.0000 C   0  0
   32.5520   -3.6290    0.0000 C   0  0
   31.8380   -4.0420    0.0000 C   0  0
   31.1230   -3.6290    0.0000 C   0  0
   30.4080   -4.0420    0.0000 C   0  0
   30.4080   -4.8670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010299

> <Source_Id>
HMDB07671
LMGL02010299

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14356

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.3620  -11.5820    0.0000 C   0  0
   29.3620  -12.4070    0.0000 C   0  0  1  0  0  0
   28.6480  -12.8200    0.0000 C   0  0
   30.0770  -11.1700    0.0000 O   0  0
   27.9340  -12.4070    0.0000 O   0  0
   30.0770  -12.8200    0.0000 O   0  0
   22.2180  -17.3570    0.0000 C   0  0
   22.2180  -16.5320    0.0000 C   0  0
   21.5030  -16.1200    0.0000 C   0  0
   21.5030  -15.2950    0.0000 C   0  0
   20.7890  -14.8820    0.0000 C   0  0
   20.0740  -15.2950    0.0000 C   0  0
   19.3600  -14.8820    0.0000 C   0  0
   19.3600  -14.0570    0.0000 C   0  0
   18.6460  -13.6450    0.0000 C   0  0
   18.6460  -12.8200    0.0000 C   0  0
   19.3600  -12.4070    0.0000 C   0  0
   20.0740  -12.8200    0.0000 C   0  0
   20.7890  -12.4070    0.0000 C   0  0
   21.5030  -12.8200    0.0000 C   0  0
   22.2180  -12.4070    0.0000 C   0  0
   22.9320  -12.8200    0.0000 C   0  0
   23.6470  -12.4070    0.0000 C   0  0
   24.3610  -12.8200    0.0000 C   0  0
   25.0760  -12.4070    0.0000 C   0  0
   25.7900  -12.8200    0.0000 C   0  0
   26.5050  -12.4070    0.0000 C   0  0
   27.2190  -12.8200    0.0000 C   0  0
   27.2190  -13.6450    0.0000 O   0  0
   29.3620   -6.6320    0.0000 C   0  0
   29.3620   -7.4570    0.0000 C   0  0
   30.0770   -7.8700    0.0000 C   0  0
   30.0770   -8.6950    0.0000 C   0  0
   29.3620   -9.1070    0.0000 C   0  0
   29.3620   -9.9320    0.0000 C   0  0
   30.0770  -10.3450    0.0000 C   0  0
   30.7920   -9.9320    0.0000 C   0  0
   30.7920   -9.1070    0.0000 C   0  0
   31.5060   -8.6950    0.0000 C   0  0
   32.2200   -9.1070    0.0000 C   0  0
   32.9350   -8.6950    0.0000 C   0  0
   33.6490   -9.1070    0.0000 C   0  0
   33.6490   -9.9320    0.0000 C   0  0
   34.3640  -10.3450    0.0000 C   0  0
   34.3640  -11.1700    0.0000 C   0  0
   33.6490  -11.5820    0.0000 C   0  0
   33.6490  -12.4070    0.0000 C   0  0
   32.9350  -12.8200    0.0000 C   0  0
   32.2200  -12.4070    0.0000 C   0  0
   31.5060  -12.8200    0.0000 C   0  0
   30.7920  -12.4070    0.0000 C   0  0
   30.7920  -11.5820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010302

> <Source_Id>
HMDB07672
LMGL02010302

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14357

> <Molecular_Formula>
C47H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.569275

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   33.8510  -13.1870    0.0000 C   0  0
   33.8510  -14.0120    0.0000 C   0  0  1  0  0  0
   33.1360  -14.4240    0.0000 C   0  0
   34.5650  -12.7740    0.0000 O   0  0
   32.4220  -14.0120    0.0000 O   0  0
   34.5650  -14.4240    0.0000 O   0  0
   26.7060  -18.9620    0.0000 C   0  0
   26.7060  -18.1370    0.0000 C   0  0
   25.9920  -17.7240    0.0000 C   0  0
   25.9920  -16.8990    0.0000 C   0  0
   25.2770  -16.4870    0.0000 C   0  0
   24.5630  -16.8990    0.0000 C   0  0
   23.8480  -16.4870    0.0000 C   0  0
   23.8480  -15.6620    0.0000 C   0  0
   23.1340  -15.2490    0.0000 C   0  0
   23.1340  -14.4240    0.0000 C   0  0
   23.8480  -14.0120    0.0000 C   0  0
   24.5630  -14.4240    0.0000 C   0  0
   25.2770  -14.0120    0.0000 C   0  0
   25.9920  -14.4240    0.0000 C   0  0
   26.7060  -14.0120    0.0000 C   0  0
   27.4210  -14.4240    0.0000 C   0  0
   28.1350  -14.0120    0.0000 C   0  0
   28.8500  -14.4240    0.0000 C   0  0
   29.5640  -14.0120    0.0000 C   0  0
   30.2790  -14.4240    0.0000 C   0  0
   30.9930  -14.0120    0.0000 C   0  0
   31.7080  -14.4240    0.0000 C   0  0
   31.7080  -15.2490    0.0000 O   0  0
   51.7130  -14.4240    0.0000 C   0  0
   50.9980  -14.0120    0.0000 C   0  0
   50.2840  -14.4240    0.0000 C   0  0
   49.5690  -14.0120    0.0000 C   0  0
   48.8550  -14.4240    0.0000 C   0  0
   48.1400  -14.0120    0.0000 C   0  0
   47.4260  -14.4240    0.0000 C   0  0
   46.7110  -14.0120    0.0000 C   0  0
   45.9970  -14.4240    0.0000 C   0  0
   45.2820  -14.0120    0.0000 C   0  0
   44.5680  -14.4240    0.0000 C   0  0
   43.8540  -14.0120    0.0000 C   0  0
   43.1390  -14.4240    0.0000 C   0  0
   42.4250  -14.0120    0.0000 C   0  0
   41.7100  -14.4240    0.0000 C   0  0
   40.9960  -14.0120    0.0000 C   0  0
   40.2810  -14.4240    0.0000 C   0  0
   39.5670  -14.0120    0.0000 C   0  0
   38.8520  -14.4240    0.0000 C   0  0
   38.1380  -14.0120    0.0000 C   0  0
   37.4230  -14.4240    0.0000 C   0  0
   36.7090  -14.0120    0.0000 C   0  0
   35.9940  -14.4240    0.0000 C   0  0
   35.2800  -14.0120    0.0000 C   0  0
   35.2800  -13.1870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/24:0/0:0)

> <Source_Id>
HMDB07673

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14358

> <Molecular_Formula>
C49H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.694475

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.7700   -4.4650    0.0000 C   0  0
   32.7700   -3.6400    0.0000 C   0  0  1  0  0  0
   32.0560   -3.2280    0.0000 C   0  0
   33.4840   -4.8780    0.0000 O   0  0
   31.3410   -3.6400    0.0000 O   0  0
   33.4840   -3.2280    0.0000 O   0  0
   24.1960   -6.1150    0.0000 C   0  0
   23.4820   -5.7020    0.0000 C   0  0
   22.7680   -6.1150    0.0000 C   0  0
   22.0530   -5.7020    0.0000 C   0  0
   21.3380   -6.1150    0.0000 C   0  0
   20.6240   -5.7020    0.0000 C   0  0
   20.6240   -4.8780    0.0000 C   0  0
   21.3380   -4.4650    0.0000 C   0  0
   21.3380   -3.6400    0.0000 C   0  0
   22.0530   -3.2280    0.0000 C   0  0
   22.7680   -3.6400    0.0000 C   0  0
   23.4820   -3.2280    0.0000 C   0  0
   24.1960   -3.6400    0.0000 C   0  0
   24.9110   -3.2280    0.0000 C   0  0
   25.6250   -3.6400    0.0000 C   0  0
   26.3400   -3.2280    0.0000 C   0  0
   27.0540   -3.6400    0.0000 C   0  0
   27.7690   -3.2280    0.0000 C   0  0
   28.4830   -3.6400    0.0000 C   0  0
   29.1980   -3.2280    0.0000 C   0  0
   29.9120   -3.6400    0.0000 C   0  0
   30.6270   -3.2280    0.0000 C   0  0
   30.6270   -2.4020    0.0000 O   0  0
   42.0580    1.7220    0.0000 C   0  0
   42.7730    1.3100    0.0000 C   0  0
   42.7730    0.4850    0.0000 C   0  0
   43.4870    0.0720    0.0000 C   0  0
   43.4870   -0.7520    0.0000 C   0  0
   44.2020   -1.1650    0.0000 C   0  0
   44.2020   -1.9900    0.0000 C   0  0
   44.9160   -2.4020    0.0000 C   0  0
   44.9160   -3.2280    0.0000 C   0  0
   44.2020   -3.6400    0.0000 C   0  0
   43.4870   -3.2280    0.0000 C   0  0
   42.7730   -3.6400    0.0000 C   0  0
   42.0580   -3.2280    0.0000 C   0  0
   41.3440   -3.6400    0.0000 C   0  0
   40.6290   -3.2280    0.0000 C   0  0
   39.9150   -3.6400    0.0000 C   0  0
   39.2000   -3.2280    0.0000 C   0  0
   38.4860   -3.6400    0.0000 C   0  0
   37.7710   -3.2280    0.0000 C   0  0
   37.0570   -3.6400    0.0000 C   0  0
   36.3420   -3.2280    0.0000 C   0  0
   35.6280   -3.6400    0.0000 C   0  0
   34.9140   -3.2280    0.0000 C   0  0
   34.1990   -3.6400    0.0000 C   0  0
   34.1990   -4.4650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:2(13Z,16Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07674

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:2(13Z,16Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14359

> <Molecular_Formula>
C49H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.678825

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   23.9360  -11.3050    0.0000 C   0  0
   23.9360  -12.1300    0.0000 C   0  0  1  0  0  0
   23.2210  -12.5430    0.0000 C   0  0
   24.6500  -10.8930    0.0000 O   0  0
   22.5070  -12.1300    0.0000 O   0  0
   24.6500  -12.5430    0.0000 O   0  0
   15.3620  -17.0800    0.0000 C   0  0
   16.0760  -17.4930    0.0000 C   0  0
   16.7910  -17.0800    0.0000 C   0  0
   17.5060  -17.4930    0.0000 C   0  0
   18.2200  -17.0800    0.0000 C   0  0
   18.9340  -17.4930    0.0000 C   0  0
   19.6490  -17.0800    0.0000 C   0  0
   19.6490  -16.2550    0.0000 C   0  0
   20.3630  -15.8430    0.0000 C   0  0
   20.3630  -15.0180    0.0000 C   0  0
   19.6490  -14.6050    0.0000 C   0  0
   18.9340  -15.0180    0.0000 C   0  0
   18.2200  -14.6050    0.0000 C   0  0
   18.2200  -13.7800    0.0000 C   0  0
   17.5060  -13.3680    0.0000 C   0  0
   17.5060  -12.5430    0.0000 C   0  0
   18.2200  -12.1300    0.0000 C   0  0
   18.9340  -12.5430    0.0000 C   0  0
   19.6490  -12.1300    0.0000 C   0  0
   20.3630  -12.5430    0.0000 C   0  0
   21.0780  -12.1300    0.0000 C   0  0
   21.7920  -12.5430    0.0000 C   0  0
   21.7920  -13.3680    0.0000 O   0  0
   34.6530  -12.5430    0.0000 C   0  0
   33.9380  -12.1300    0.0000 C   0  0
   33.2240  -12.5430    0.0000 C   0  0
   32.5090  -12.1300    0.0000 C   0  0
   31.7950  -12.5430    0.0000 C   0  0
   31.0800  -12.1300    0.0000 C   0  0
   30.3660  -12.5430    0.0000 C   0  0
   29.6520  -12.1300    0.0000 C   0  0
   28.9370  -12.5430    0.0000 C   0  0
   28.2220  -12.1300    0.0000 C   0  0
   27.5080  -12.5430    0.0000 C   0  0
   26.7940  -12.1300    0.0000 C   0  0
   26.0790  -12.5430    0.0000 C   0  0
   25.3650  -12.1300    0.0000 C   0  0
   25.3650  -11.3050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/14:0/0:0)

> <Source_Id>
HMDB07675

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14360

> <Molecular_Formula>
C39H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   22.9270   -7.2120    0.0000 C   0  0
   22.9270   -6.3860    0.0000 C   0  0  1  0  0  0
   22.2120   -5.9740    0.0000 C   0  0
   23.6410   -7.6240    0.0000 O   0  0
   21.4980   -6.3860    0.0000 O   0  0
   23.6410   -5.9740    0.0000 O   0  0
   16.4960   -7.6240    0.0000 C   0  0
   17.2110   -7.2120    0.0000 C   0  0
   17.9250   -7.6240    0.0000 C   0  0
   17.9250   -8.4490    0.0000 C   0  0
   18.6400   -8.8620    0.0000 C   0  0
   18.6400   -9.6860    0.0000 C   0  0
   17.9250  -10.0990    0.0000 C   0  0
   17.2110   -9.6860    0.0000 C   0  0
   16.4960  -10.0990    0.0000 C   0  0
   15.7820   -9.6860    0.0000 C   0  0
   15.7820   -8.8620    0.0000 C   0  0
   15.0680   -8.4490    0.0000 C   0  0
   15.0680   -7.6240    0.0000 C   0  0
   15.7820   -7.2120    0.0000 C   0  0
   15.7820   -6.3860    0.0000 C   0  0
   16.4960   -5.9740    0.0000 C   0  0
   17.2110   -6.3860    0.0000 C   0  0
   17.9250   -5.9740    0.0000 C   0  0
   18.6400   -6.3860    0.0000 C   0  0
   19.3540   -5.9740    0.0000 C   0  0
   20.0690   -6.3860    0.0000 C   0  0
   20.7830   -5.9740    0.0000 C   0  0
   20.7830   -5.1490    0.0000 O   0  0
   29.3570   -3.4990    0.0000 C   0  0
   30.0710   -3.9120    0.0000 C   0  0
   30.0710   -4.7360    0.0000 C   0  0
   30.7860   -5.1490    0.0000 C   0  0
   30.7860   -5.9740    0.0000 C   0  0
   30.0710   -6.3860    0.0000 C   0  0
   29.3570   -5.9740    0.0000 C   0  0
   28.6420   -6.3860    0.0000 C   0  0
   27.9280   -5.9740    0.0000 C   0  0
   27.2140   -6.3860    0.0000 C   0  0
   26.4990   -5.9740    0.0000 C   0  0
   25.7840   -6.3860    0.0000 C   0  0
   25.0700   -5.9740    0.0000 C   0  0
   24.3560   -6.3860    0.0000 C   0  0
   24.3560   -7.2120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07676

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14361

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   26.6760   -8.1800    0.0000 C   0  0
   26.6760   -7.3560    0.0000 C   0  0  1  0  0  0
   25.9620   -6.9430    0.0000 C   0  0
   27.3900   -8.5930    0.0000 O   0  0
   25.2470   -7.3560    0.0000 O   0  0
   27.3900   -6.9430    0.0000 O   0  0
   20.2460   -8.5930    0.0000 C   0  0
   20.9600   -8.1800    0.0000 C   0  0
   21.6750   -8.5930    0.0000 C   0  0
   21.6750   -9.4180    0.0000 C   0  0
   22.3890   -9.8300    0.0000 C   0  0
   22.3890  -10.6560    0.0000 C   0  0
   21.6750  -11.0680    0.0000 C   0  0
   20.9600  -10.6560    0.0000 C   0  0
   20.2460  -11.0680    0.0000 C   0  0
   19.5310  -10.6560    0.0000 C   0  0
   19.5310   -9.8300    0.0000 C   0  0
   18.8170   -9.4180    0.0000 C   0  0
   18.8170   -8.5930    0.0000 C   0  0
   19.5310   -8.1800    0.0000 C   0  0
   19.5310   -7.3560    0.0000 C   0  0
   20.2460   -6.9430    0.0000 C   0  0
   20.9600   -7.3560    0.0000 C   0  0
   21.6750   -6.9430    0.0000 C   0  0
   22.3890   -7.3560    0.0000 C   0  0
   23.1040   -6.9430    0.0000 C   0  0
   23.8180   -7.3560    0.0000 C   0  0
   24.5330   -6.9430    0.0000 C   0  0
   24.5330   -6.1180    0.0000 O   0  0
   38.1080   -7.3560    0.0000 C   0  0
   37.3930   -6.9430    0.0000 C   0  0
   36.6790   -7.3560    0.0000 C   0  0
   35.9640   -6.9430    0.0000 C   0  0
   35.2500   -7.3560    0.0000 C   0  0
   34.5350   -6.9430    0.0000 C   0  0
   33.8210   -7.3560    0.0000 C   0  0
   33.1060   -6.9430    0.0000 C   0  0
   32.3920   -7.3560    0.0000 C   0  0
   31.6770   -6.9430    0.0000 C   0  0
   30.9630   -7.3560    0.0000 C   0  0
   30.2480   -6.9430    0.0000 C   0  0
   29.5340   -7.3560    0.0000 C   0  0
   28.8190   -6.9430    0.0000 C   0  0
   28.1050   -7.3560    0.0000 C   0  0
   28.1050   -8.1800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0)

> <Source_Id>
HMDB07677

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14362

> <Molecular_Formula>
C40H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   24.4810  -11.7460    0.0000 C   0  0
   24.4810  -12.5710    0.0000 C   0  0  1  0  0  0
   23.7660  -12.9840    0.0000 C   0  0
   25.1960  -11.3340    0.0000 O   0  0
   23.0520  -12.5710    0.0000 O   0  0
   25.1960  -12.9840    0.0000 O   0  0
   15.9070  -17.5210    0.0000 C   0  0
   16.6220  -17.9340    0.0000 C   0  0
   17.3360  -17.5210    0.0000 C   0  0
   18.0510  -17.9340    0.0000 C   0  0
   18.7650  -17.5210    0.0000 C   0  0
   19.4800  -17.9340    0.0000 C   0  0
   20.1940  -17.5210    0.0000 C   0  0
   20.1940  -16.6960    0.0000 C   0  0
   20.9090  -16.2840    0.0000 C   0  0
   20.9090  -15.4590    0.0000 C   0  0
   20.1940  -15.0460    0.0000 C   0  0
   19.4800  -15.4590    0.0000 C   0  0
   18.7650  -15.0460    0.0000 C   0  0
   18.7650  -14.2210    0.0000 C   0  0
   18.0510  -13.8090    0.0000 C   0  0
   18.0510  -12.9840    0.0000 C   0  0
   18.7650  -12.5710    0.0000 C   0  0
   19.4800  -12.9840    0.0000 C   0  0
   20.1940  -12.5710    0.0000 C   0  0
   20.9090  -12.9840    0.0000 C   0  0
   21.6230  -12.5710    0.0000 C   0  0
   22.3380  -12.9840    0.0000 C   0  0
   22.3380  -13.8090    0.0000 O   0  0
   36.6270  -12.9840    0.0000 C   0  0
   35.9130  -12.5710    0.0000 C   0  0
   35.1980  -12.9840    0.0000 C   0  0
   34.4840  -12.5710    0.0000 C   0  0
   33.7690  -12.9840    0.0000 C   0  0
   33.0550  -12.5710    0.0000 C   0  0
   32.3400  -12.9840    0.0000 C   0  0
   31.6260  -12.5710    0.0000 C   0  0
   30.9110  -12.9840    0.0000 C   0  0
   30.1970  -12.5710    0.0000 C   0  0
   29.4820  -12.9840    0.0000 C   0  0
   28.7680  -12.5710    0.0000 C   0  0
   28.0530  -12.9840    0.0000 C   0  0
   27.3390  -12.5710    0.0000 C   0  0
   26.6240  -12.9840    0.0000 C   0  0
   25.9100  -12.5710    0.0000 C   0  0
   25.9100  -11.7460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/16:0/0:0)

> <Source_Id>
HMDB07678

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14363

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   22.5200   -7.5100    0.0000 C   0  0
   22.5200   -6.6850    0.0000 C   0  0  1  0  0  0
   21.8060   -6.2730    0.0000 C   0  0
   23.2350   -7.9230    0.0000 O   0  0
   21.0920   -6.6850    0.0000 O   0  0
   23.2350   -6.2730    0.0000 O   0  0
   16.0900   -7.9230    0.0000 C   0  0
   16.8050   -7.5100    0.0000 C   0  0
   17.5190   -7.9230    0.0000 C   0  0
   17.5190   -8.7480    0.0000 C   0  0
   18.2340   -9.1600    0.0000 C   0  0
   18.2340   -9.9850    0.0000 C   0  0
   17.5190  -10.3980    0.0000 C   0  0
   16.8050   -9.9850    0.0000 C   0  0
   16.0900  -10.3980    0.0000 C   0  0
   15.3760   -9.9850    0.0000 C   0  0
   15.3760   -9.1600    0.0000 C   0  0
   14.6610   -8.7480    0.0000 C   0  0
   14.6610   -7.9230    0.0000 C   0  0
   15.3760   -7.5100    0.0000 C   0  0
   15.3760   -6.6850    0.0000 C   0  0
   16.0900   -6.2730    0.0000 C   0  0
   16.8050   -6.6850    0.0000 C   0  0
   17.5190   -6.2730    0.0000 C   0  0
   18.2340   -6.6850    0.0000 C   0  0
   18.9480   -6.2730    0.0000 C   0  0
   19.6620   -6.6850    0.0000 C   0  0
   20.3770   -6.2730    0.0000 C   0  0
   20.3770   -5.4480    0.0000 O   0  0
   28.2360   -2.5600    0.0000 C   0  0
   28.9510   -2.9730    0.0000 C   0  0
   28.9510   -3.7980    0.0000 C   0  0
   29.6650   -4.2100    0.0000 C   0  0
   29.6650   -5.0350    0.0000 C   0  0
   30.3800   -5.4480    0.0000 C   0  0
   30.3800   -6.2730    0.0000 C   0  0
   29.6650   -6.6850    0.0000 C   0  0
   28.9510   -6.2730    0.0000 C   0  0
   28.2360   -6.6850    0.0000 C   0  0
   27.5220   -6.2730    0.0000 C   0  0
   26.8070   -6.6850    0.0000 C   0  0
   26.0930   -6.2730    0.0000 C   0  0
   25.3780   -6.6850    0.0000 C   0  0
   24.6640   -6.2730    0.0000 C   0  0
   23.9490   -6.6850    0.0000 C   0  0
   23.9490   -7.5100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07679

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14364

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.9310  -12.3720    0.0000 C   0  0
   26.9310  -13.1980    0.0000 C   0  0  1  0  0  0
   26.2170  -13.6100    0.0000 C   0  0
   27.6460  -11.9600    0.0000 O   0  0
   25.5020  -13.1980    0.0000 O   0  0
   27.6460  -13.6100    0.0000 O   0  0
   18.3580  -18.1480    0.0000 C   0  0
   19.0720  -18.5600    0.0000 C   0  0
   19.7860  -18.1480    0.0000 C   0  0
   20.5010  -18.5600    0.0000 C   0  0
   21.2150  -18.1480    0.0000 C   0  0
   21.9300  -18.5600    0.0000 C   0  0
   22.6440  -18.1480    0.0000 C   0  0
   22.6440  -17.3220    0.0000 C   0  0
   23.3590  -16.9100    0.0000 C   0  0
   23.3590  -16.0850    0.0000 C   0  0
   22.6440  -15.6720    0.0000 C   0  0
   21.9300  -16.0850    0.0000 C   0  0
   21.2150  -15.6720    0.0000 C   0  0
   21.2150  -14.8480    0.0000 C   0  0
   20.5010  -14.4350    0.0000 C   0  0
   20.5010  -13.6100    0.0000 C   0  0
   21.2150  -13.1980    0.0000 C   0  0
   21.9300  -13.6100    0.0000 C   0  0
   22.6440  -13.1980    0.0000 C   0  0
   23.3590  -13.6100    0.0000 C   0  0
   24.0730  -13.1980    0.0000 C   0  0
   24.7880  -13.6100    0.0000 C   0  0
   24.7880  -14.4350    0.0000 O   0  0
   40.5060  -13.6100    0.0000 C   0  0
   39.7920  -13.1980    0.0000 C   0  0
   39.0770  -13.6100    0.0000 C   0  0
   38.3630  -13.1980    0.0000 C   0  0
   37.6480  -13.6100    0.0000 C   0  0
   36.9340  -13.1980    0.0000 C   0  0
   36.2190  -13.6100    0.0000 C   0  0
   35.5050  -13.1980    0.0000 C   0  0
   34.7900  -13.6100    0.0000 C   0  0
   34.0760  -13.1980    0.0000 C   0  0
   33.3610  -13.6100    0.0000 C   0  0
   32.6470  -13.1980    0.0000 C   0  0
   31.9320  -13.6100    0.0000 C   0  0
   31.2180  -13.1980    0.0000 C   0  0
   30.5040  -13.6100    0.0000 C   0  0
   29.7890  -13.1980    0.0000 C   0  0
   29.0750  -13.6100    0.0000 C   0  0
   28.3600  -13.1980    0.0000 C   0  0
   28.3600  -12.3720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:0/0:0)

> <Source_Id>
HMDB07680

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14365

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.5230   -7.7580    0.0000 C   0  0
   21.5230   -6.9330    0.0000 C   0  0  1  0  0  0
   20.8090   -6.5210    0.0000 C   0  0
   22.2380   -8.1710    0.0000 O   0  0
   20.0940   -6.9330    0.0000 O   0  0
   22.2380   -6.5210    0.0000 O   0  0
   15.0930   -8.1710    0.0000 C   0  0
   15.8080   -7.7580    0.0000 C   0  0
   16.5220   -8.1710    0.0000 C   0  0
   16.5220   -8.9960    0.0000 C   0  0
   17.2370   -9.4080    0.0000 C   0  0
   17.2370  -10.2330    0.0000 C   0  0
   16.5220  -10.6460    0.0000 C   0  0
   15.8080  -10.2330    0.0000 C   0  0
   15.0930  -10.6460    0.0000 C   0  0
   14.3790  -10.2330    0.0000 C   0  0
   14.3790   -9.4080    0.0000 C   0  0
   13.6640   -8.9960    0.0000 C   0  0
   13.6640   -8.1710    0.0000 C   0  0
   14.3790   -7.7580    0.0000 C   0  0
   14.3790   -6.9330    0.0000 C   0  0
   15.0930   -6.5210    0.0000 C   0  0
   15.8080   -6.9330    0.0000 C   0  0
   16.5220   -6.5210    0.0000 C   0  0
   17.2370   -6.9330    0.0000 C   0  0
   17.9510   -6.5210    0.0000 C   0  0
   18.6660   -6.9330    0.0000 C   0  0
   19.3800   -6.5210    0.0000 C   0  0
   19.3800   -5.6960    0.0000 O   0  0
   28.6680   -2.8080    0.0000 C   0  0
   29.3830   -3.2210    0.0000 C   0  0
   29.3830   -4.0460    0.0000 C   0  0
   30.0970   -4.4580    0.0000 C   0  0
   30.0970   -5.2830    0.0000 C   0  0
   30.8120   -5.6960    0.0000 C   0  0
   30.8120   -6.5210    0.0000 C   0  0
   30.0970   -6.9330    0.0000 C   0  0
   29.3830   -6.5210    0.0000 C   0  0
   28.6680   -6.9330    0.0000 C   0  0
   27.9540   -6.5210    0.0000 C   0  0
   27.2390   -6.9330    0.0000 C   0  0
   26.5250   -6.5210    0.0000 C   0  0
   25.8100   -6.9330    0.0000 C   0  0
   25.0960   -6.5210    0.0000 C   0  0
   24.3810   -6.9330    0.0000 C   0  0
   23.6670   -6.5210    0.0000 C   0  0
   22.9520   -6.9330    0.0000 C   0  0
   22.9520   -7.7580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07681

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14366

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.7280   -7.7140    0.0000 C   0  0
   23.7280   -6.8890    0.0000 C   0  0  1  0  0  0
   23.0130   -6.4770    0.0000 C   0  0
   24.4420   -8.1270    0.0000 O   0  0
   22.2990   -6.8890    0.0000 O   0  0
   24.4420   -6.4770    0.0000 O   0  0
   17.2970   -8.1270    0.0000 C   0  0
   18.0120   -7.7140    0.0000 C   0  0
   18.7260   -8.1270    0.0000 C   0  0
   18.7260   -8.9520    0.0000 C   0  0
   19.4410   -9.3640    0.0000 C   0  0
   19.4410  -10.1890    0.0000 C   0  0
   18.7260  -10.6020    0.0000 C   0  0
   18.0120  -10.1890    0.0000 C   0  0
   17.2970  -10.6020    0.0000 C   0  0
   16.5830  -10.1890    0.0000 C   0  0
   16.5830   -9.3640    0.0000 C   0  0
   15.8680   -8.9520    0.0000 C   0  0
   15.8680   -8.1270    0.0000 C   0  0
   16.5830   -7.7140    0.0000 C   0  0
   16.5830   -6.8890    0.0000 C   0  0
   17.2970   -6.4770    0.0000 C   0  0
   18.0120   -6.8890    0.0000 C   0  0
   18.7260   -6.4770    0.0000 C   0  0
   19.4410   -6.8890    0.0000 C   0  0
   20.1550   -6.4770    0.0000 C   0  0
   20.8700   -6.8890    0.0000 C   0  0
   21.5840   -6.4770    0.0000 C   0  0
   21.5840   -5.6520    0.0000 O   0  0
   28.7290   -1.5270    0.0000 C   0  0
   29.4430   -1.9390    0.0000 C   0  0
   29.4430   -2.7640    0.0000 C   0  0
   30.1580   -3.1770    0.0000 C   0  0
   30.1580   -4.0020    0.0000 C   0  0
   30.8720   -4.4140    0.0000 C   0  0
   30.8720   -5.2390    0.0000 C   0  0
   31.5870   -5.6520    0.0000 C   0  0
   31.5870   -6.4770    0.0000 C   0  0
   30.8720   -6.8890    0.0000 C   0  0
   30.1580   -6.4770    0.0000 C   0  0
   29.4430   -6.8890    0.0000 C   0  0
   28.7290   -6.4770    0.0000 C   0  0
   28.0140   -6.8890    0.0000 C   0  0
   27.3000   -6.4770    0.0000 C   0  0
   26.5860   -6.8890    0.0000 C   0  0
   25.8710   -6.4770    0.0000 C   0  0
   25.1570   -6.8890    0.0000 C   0  0
   25.1570   -7.7140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07682

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14367

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.1940   -7.0210    0.0000 C   0  0
   21.1940   -6.1960    0.0000 C   0  0  1  0  0  0
   20.4790   -5.7840    0.0000 C   0  0
   21.9080   -7.4340    0.0000 O   0  0
   19.7650   -6.1960    0.0000 O   0  0
   21.9080   -5.7840    0.0000 O   0  0
   14.7630   -7.4340    0.0000 C   0  0
   15.4780   -7.0210    0.0000 C   0  0
   16.1920   -7.4340    0.0000 C   0  0
   16.1920   -8.2590    0.0000 C   0  0
   16.9070   -8.6710    0.0000 C   0  0
   16.9070   -9.4960    0.0000 C   0  0
   16.1920   -9.9090    0.0000 C   0  0
   15.4780   -9.4960    0.0000 C   0  0
   14.7630   -9.9090    0.0000 C   0  0
   14.0490   -9.4960    0.0000 C   0  0
   14.0490   -8.6710    0.0000 C   0  0
   13.3340   -8.2590    0.0000 C   0  0
   13.3340   -7.4340    0.0000 C   0  0
   14.0490   -7.0210    0.0000 C   0  0
   14.0490   -6.1960    0.0000 C   0  0
   14.7630   -5.7840    0.0000 C   0  0
   15.4780   -6.1960    0.0000 C   0  0
   16.1920   -5.7840    0.0000 C   0  0
   16.9070   -6.1960    0.0000 C   0  0
   17.6210   -5.7840    0.0000 C   0  0
   18.3360   -6.1960    0.0000 C   0  0
   19.0500   -5.7840    0.0000 C   0  0
   19.0500   -4.9590    0.0000 O   0  0
   26.1950   -3.3090    0.0000 C   0  0
   26.9090   -3.7210    0.0000 C   0  0
   27.6240   -3.3090    0.0000 C   0  0
   28.3380   -3.7210    0.0000 C   0  0
   29.0530   -3.3090    0.0000 C   0  0
   29.7670   -3.7210    0.0000 C   0  0
   29.7670   -4.5460    0.0000 C   0  0
   29.0530   -4.9590    0.0000 C   0  0
   29.0530   -5.7840    0.0000 C   0  0
   28.3380   -6.1960    0.0000 C   0  0
   27.6240   -5.7840    0.0000 C   0  0
   26.9090   -6.1960    0.0000 C   0  0
   26.1950   -5.7840    0.0000 C   0  0
   25.4800   -6.1960    0.0000 C   0  0
   24.7660   -5.7840    0.0000 C   0  0
   24.0520   -6.1960    0.0000 C   0  0
   23.3370   -5.7840    0.0000 C   0  0
   22.6230   -6.1960    0.0000 C   0  0
   22.6230   -7.0210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07683

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14368

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   22.2200   -8.2900    0.0000 C   0  0
   22.2200   -9.1150    0.0000 C   0  0  1  0  0  0
   21.5050   -9.5280    0.0000 C   0  0
   21.5050   -7.8780    0.0000 O   0  0
   20.7910   -9.1150    0.0000 O   0  0
   22.9340   -9.5280    0.0000 O   0  0
   13.6460   -9.1150    0.0000 C   0  0
   13.6460   -8.2900    0.0000 C   0  0
   12.9320   -7.8780    0.0000 C   0  0
   12.9320   -7.0530    0.0000 C   0  0
   12.2170   -6.6400    0.0000 C   0  0
   12.2170   -5.8150    0.0000 C   0  0
   12.9320   -5.4030    0.0000 C   0  0
   13.6460   -5.8150    0.0000 C   0  0
   14.3600   -5.4030    0.0000 C   0  0
   15.0750   -5.8150    0.0000 C   0  0
   15.0750   -6.6400    0.0000 C   0  0
   14.3600   -7.0530    0.0000 C   0  0
   14.3600   -7.8780    0.0000 C   0  0
   15.0750   -8.2900    0.0000 C   0  0
   15.0750   -9.1150    0.0000 C   0  0
   15.7890   -9.5280    0.0000 C   0  0
   16.5040   -9.1150    0.0000 C   0  0
   17.2180   -9.5280    0.0000 C   0  0
   17.9330   -9.1150    0.0000 C   0  0
   18.6470   -9.5280    0.0000 C   0  0
   19.3620   -9.1150    0.0000 C   0  0
   20.0760   -9.5280    0.0000 C   0  0
   20.0760  -10.3530    0.0000 O   0  0
   25.0780   -8.2900    0.0000 C   0  0
   25.7920   -7.8780    0.0000 C   0  0
   25.7920   -7.0530    0.0000 C   0  0
   26.5060   -6.6400    0.0000 C   0  0
   26.5060   -5.8150    0.0000 C   0  0
   27.2210   -5.4030    0.0000 C   0  0
   27.9350   -5.8150    0.0000 C   0  0
   27.9350   -6.6400    0.0000 C   0  0
   28.6500   -7.0530    0.0000 C   0  0
   28.6500   -7.8780    0.0000 C   0  0
   27.9350   -8.2900    0.0000 C   0  0
   27.9350   -9.1150    0.0000 C   0  0
   27.2210   -9.5280    0.0000 C   0  0
   26.5060   -9.1150    0.0000 C   0  0
   25.7920   -9.5280    0.0000 C   0  0
   25.0780   -9.1150    0.0000 C   0  0
   24.3630   -9.5280    0.0000 C   0  0
   23.6490   -9.1150    0.0000 C   0  0
   23.6490   -8.2900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07684

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14369

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   23.1580   -7.0110    0.0000 C   0  0
   23.1580   -6.1860    0.0000 C   0  0  1  0  0  0
   22.4440   -5.7740    0.0000 C   0  0
   23.8720   -7.4240    0.0000 O   0  0
   21.7290   -6.1860    0.0000 O   0  0
   23.8720   -5.7740    0.0000 O   0  0
   16.7280   -7.4240    0.0000 C   0  0
   17.4420   -7.0110    0.0000 C   0  0
   18.1570   -7.4240    0.0000 C   0  0
   18.1570   -8.2490    0.0000 C   0  0
   18.8710   -8.6610    0.0000 C   0  0
   18.8710   -9.4860    0.0000 C   0  0
   18.1570   -9.8990    0.0000 C   0  0
   17.4420   -9.4860    0.0000 C   0  0
   16.7280   -9.8990    0.0000 C   0  0
   16.0130   -9.4860    0.0000 C   0  0
   16.0130   -8.6610    0.0000 C   0  0
   15.2990   -8.2490    0.0000 C   0  0
   15.2990   -7.4240    0.0000 C   0  0
   16.0130   -7.0110    0.0000 C   0  0
   16.0130   -6.1860    0.0000 C   0  0
   16.7280   -5.7740    0.0000 C   0  0
   17.4420   -6.1860    0.0000 C   0  0
   18.1570   -5.7740    0.0000 C   0  0
   18.8710   -6.1860    0.0000 C   0  0
   19.5860   -5.7740    0.0000 C   0  0
   20.3000   -6.1860    0.0000 C   0  0
   21.0150   -5.7740    0.0000 C   0  0
   21.0150   -4.9490    0.0000 O   0  0
   28.8740   -2.0610    0.0000 C   0  0
   29.5880   -2.4740    0.0000 C   0  0
   30.3030   -2.0610    0.0000 C   0  0
   31.0170   -2.4740    0.0000 C   0  0
   31.0170   -3.2990    0.0000 C   0  0
   31.7320   -3.7110    0.0000 C   0  0
   31.7320   -4.5360    0.0000 C   0  0
   31.0170   -4.9490    0.0000 C   0  0
   31.0170   -5.7740    0.0000 C   0  0
   30.3030   -6.1860    0.0000 C   0  0
   29.5880   -5.7740    0.0000 C   0  0
   28.8740   -6.1860    0.0000 C   0  0
   28.1590   -5.7740    0.0000 C   0  0
   27.4450   -6.1860    0.0000 C   0  0
   26.7300   -5.7740    0.0000 C   0  0
   26.0160   -6.1860    0.0000 C   0  0
   25.3010   -5.7740    0.0000 C   0  0
   24.5870   -6.1860    0.0000 C   0  0
   24.5870   -7.0110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07685

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14370

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   24.1450   -8.1650    0.0000 C   0  0
   24.1450   -8.9900    0.0000 C   0  0  1  0  0  0
   23.4300   -9.4030    0.0000 C   0  0
   23.4300   -7.7530    0.0000 O   0  0
   22.7160   -8.9900    0.0000 O   0  0
   24.8590   -9.4030    0.0000 O   0  0
   15.5710   -8.9900    0.0000 C   0  0
   15.5710   -8.1650    0.0000 C   0  0
   14.8570   -7.7530    0.0000 C   0  0
   14.8570   -6.9280    0.0000 C   0  0
   14.1420   -6.5150    0.0000 C   0  0
   14.1420   -5.6900    0.0000 C   0  0
   14.8570   -5.2780    0.0000 C   0  0
   15.5710   -5.6900    0.0000 C   0  0
   16.2850   -5.2780    0.0000 C   0  0
   17.0000   -5.6900    0.0000 C   0  0
   17.0000   -6.5150    0.0000 C   0  0
   16.2850   -6.9280    0.0000 C   0  0
   16.2850   -7.7530    0.0000 C   0  0
   17.0000   -8.1650    0.0000 C   0  0
   17.0000   -8.9900    0.0000 C   0  0
   17.7140   -9.4030    0.0000 C   0  0
   18.4290   -8.9900    0.0000 C   0  0
   19.1430   -9.4030    0.0000 C   0  0
   19.8580   -8.9900    0.0000 C   0  0
   20.5720   -9.4030    0.0000 C   0  0
   21.2870   -8.9900    0.0000 C   0  0
   22.0010   -9.4030    0.0000 C   0  0
   22.0010  -10.2280    0.0000 O   0  0
   26.2880   -6.9280    0.0000 C   0  0
   27.0030   -6.5150    0.0000 C   0  0
   27.0030   -5.6900    0.0000 C   0  0
   27.7170   -5.2780    0.0000 C   0  0
   28.4320   -5.6900    0.0000 C   0  0
   29.1460   -5.2780    0.0000 C   0  0
   29.8600   -5.6900    0.0000 C   0  0
   29.8600   -6.5150    0.0000 C   0  0
   30.5750   -6.9280    0.0000 C   0  0
   30.5750   -7.7530    0.0000 C   0  0
   29.8600   -8.1650    0.0000 C   0  0
   29.8600   -8.9900    0.0000 C   0  0
   29.1460   -9.4030    0.0000 C   0  0
   28.4320   -8.9900    0.0000 C   0  0
   27.7170   -9.4030    0.0000 C   0  0
   27.0030   -8.9900    0.0000 C   0  0
   26.2880   -9.4030    0.0000 C   0  0
   25.5740   -8.9900    0.0000 C   0  0
   25.5740   -8.1650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07686

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14371

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.8000  -12.5540    0.0000 C   0  0
   25.8000  -13.3790    0.0000 C   0  0  1  0  0  0
   25.0850  -13.7920    0.0000 C   0  0
   26.5140  -12.1420    0.0000 O   0  0
   24.3710  -13.3790    0.0000 O   0  0
   26.5140  -13.7920    0.0000 O   0  0
   17.2260  -18.3290    0.0000 C   0  0
   17.9400  -18.7420    0.0000 C   0  0
   18.6550  -18.3290    0.0000 C   0  0
   19.3690  -18.7420    0.0000 C   0  0
   20.0840  -18.3290    0.0000 C   0  0
   20.7980  -18.7420    0.0000 C   0  0
   21.5130  -18.3290    0.0000 C   0  0
   21.5130  -17.5040    0.0000 C   0  0
   22.2270  -17.0920    0.0000 C   0  0
   22.2270  -16.2670    0.0000 C   0  0
   21.5130  -15.8540    0.0000 C   0  0
   20.7980  -16.2670    0.0000 C   0  0
   20.0840  -15.8540    0.0000 C   0  0
   20.0840  -15.0290    0.0000 C   0  0
   19.3690  -14.6170    0.0000 C   0  0
   19.3690  -13.7920    0.0000 C   0  0
   20.0840  -13.3790    0.0000 C   0  0
   20.7980  -13.7920    0.0000 C   0  0
   21.5130  -13.3790    0.0000 C   0  0
   22.2270  -13.7920    0.0000 C   0  0
   22.9420  -13.3790    0.0000 C   0  0
   23.6560  -13.7920    0.0000 C   0  0
   23.6560  -14.6170    0.0000 O   0  0
   40.8040  -13.7920    0.0000 C   0  0
   40.0890  -13.3790    0.0000 C   0  0
   39.3750  -13.7920    0.0000 C   0  0
   38.6600  -13.3790    0.0000 C   0  0
   37.9460  -13.7920    0.0000 C   0  0
   37.2310  -13.3790    0.0000 C   0  0
   36.5170  -13.7920    0.0000 C   0  0
   35.8020  -13.3790    0.0000 C   0  0
   35.0880  -13.7920    0.0000 C   0  0
   34.3730  -13.3790    0.0000 C   0  0
   33.6590  -13.7920    0.0000 C   0  0
   32.9440  -13.3790    0.0000 C   0  0
   32.2300  -13.7920    0.0000 C   0  0
   31.5150  -13.3790    0.0000 C   0  0
   30.8010  -13.7920    0.0000 C   0  0
   30.0860  -13.3790    0.0000 C   0  0
   29.3720  -13.7920    0.0000 C   0  0
   28.6580  -13.3790    0.0000 C   0  0
   27.9430  -13.7920    0.0000 C   0  0
   27.2290  -13.3790    0.0000 C   0  0
   27.2290  -12.5540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:0/0:0)

> <Source_Id>
HMDB07687

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14372

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.7970   -5.5400    0.0000 C   0  0
   21.7970   -4.7150    0.0000 C   0  0  1  0  0  0
   21.0820   -4.3030    0.0000 C   0  0
   22.5110   -5.9530    0.0000 O   0  0
   20.3680   -4.7150    0.0000 O   0  0
   22.5110   -4.3030    0.0000 O   0  0
   15.3660   -5.9530    0.0000 C   0  0
   16.0810   -5.5400    0.0000 C   0  0
   16.7950   -5.9530    0.0000 C   0  0
   16.7950   -6.7780    0.0000 C   0  0
   17.5100   -7.1900    0.0000 C   0  0
   17.5100   -8.0150    0.0000 C   0  0
   16.7950   -8.4280    0.0000 C   0  0
   16.0810   -8.0150    0.0000 C   0  0
   15.3660   -8.4280    0.0000 C   0  0
   14.6520   -8.0150    0.0000 C   0  0
   14.6520   -7.1900    0.0000 C   0  0
   13.9380   -6.7780    0.0000 C   0  0
   13.9380   -5.9530    0.0000 C   0  0
   14.6520   -5.5400    0.0000 C   0  0
   14.6520   -4.7150    0.0000 C   0  0
   15.3660   -4.3030    0.0000 C   0  0
   16.0810   -4.7150    0.0000 C   0  0
   16.7950   -4.3030    0.0000 C   0  0
   17.5100   -4.7150    0.0000 C   0  0
   18.2240   -4.3030    0.0000 C   0  0
   18.9390   -4.7150    0.0000 C   0  0
   19.6530   -4.3030    0.0000 C   0  0
   19.6530   -3.4780    0.0000 O   0  0
   28.2270    0.6470    0.0000 C   0  0
   28.9410    0.2350    0.0000 C   0  0
   28.9410   -0.5900    0.0000 C   0  0
   29.6560   -1.0030    0.0000 C   0  0
   29.6560   -1.8280    0.0000 C   0  0
   30.3700   -2.2400    0.0000 C   0  0
   30.3700   -3.0650    0.0000 C   0  0
   31.0850   -3.4780    0.0000 C   0  0
   31.0850   -4.3030    0.0000 C   0  0
   30.3700   -4.7150    0.0000 C   0  0
   29.6560   -4.3030    0.0000 C   0  0
   28.9410   -4.7150    0.0000 C   0  0
   28.2270   -4.3030    0.0000 C   0  0
   27.5120   -4.7150    0.0000 C   0  0
   26.7980   -4.3030    0.0000 C   0  0
   26.0840   -4.7150    0.0000 C   0  0
   25.3690   -4.3030    0.0000 C   0  0
   24.6540   -4.7150    0.0000 C   0  0
   23.9400   -4.3030    0.0000 C   0  0
   23.2260   -4.7150    0.0000 C   0  0
   23.2260   -5.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07688

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14373

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.8800   -7.9370    0.0000 C   0  0
   22.8800   -7.1120    0.0000 C   0  0  1  0  0  0
   22.1650   -6.7000    0.0000 C   0  0
   23.5940   -8.3500    0.0000 O   0  0
   21.4510   -7.1120    0.0000 O   0  0
   23.5940   -6.7000    0.0000 O   0  0
   16.4500   -8.3500    0.0000 C   0  0
   17.1640   -7.9370    0.0000 C   0  0
   17.8790   -8.3500    0.0000 C   0  0
   17.8790   -9.1750    0.0000 C   0  0
   18.5930   -9.5870    0.0000 C   0  0
   18.5930  -10.4120    0.0000 C   0  0
   17.8790  -10.8250    0.0000 C   0  0
   17.1640  -10.4120    0.0000 C   0  0
   16.4500  -10.8250    0.0000 C   0  0
   15.7350  -10.4120    0.0000 C   0  0
   15.7350   -9.5870    0.0000 C   0  0
   15.0210   -9.1750    0.0000 C   0  0
   15.0210   -8.3500    0.0000 C   0  0
   15.7350   -7.9370    0.0000 C   0  0
   15.7350   -7.1120    0.0000 C   0  0
   16.4500   -6.7000    0.0000 C   0  0
   17.1640   -7.1120    0.0000 C   0  0
   17.8790   -6.7000    0.0000 C   0  0
   18.5930   -7.1120    0.0000 C   0  0
   19.3080   -6.7000    0.0000 C   0  0
   20.0220   -7.1120    0.0000 C   0  0
   20.7360   -6.7000    0.0000 C   0  0
   20.7360   -5.8750    0.0000 O   0  0
   29.3100   -4.2250    0.0000 C   0  0
   30.0250   -4.6370    0.0000 C   0  0
   30.7390   -4.2250    0.0000 C   0  0
   31.4540   -4.6370    0.0000 C   0  0
   32.1680   -4.2250    0.0000 C   0  0
   32.8820   -4.6370    0.0000 C   0  0
   32.8820   -5.4620    0.0000 C   0  0
   32.1680   -5.8750    0.0000 C   0  0
   32.1680   -6.7000    0.0000 C   0  0
   31.4540   -7.1120    0.0000 C   0  0
   30.7390   -6.7000    0.0000 C   0  0
   30.0250   -7.1120    0.0000 C   0  0
   29.3100   -6.7000    0.0000 C   0  0
   28.5960   -7.1120    0.0000 C   0  0
   27.8810   -6.7000    0.0000 C   0  0
   27.1670   -7.1120    0.0000 C   0  0
   26.4520   -6.7000    0.0000 C   0  0
   25.7380   -7.1120    0.0000 C   0  0
   25.0230   -6.7000    0.0000 C   0  0
   24.3090   -7.1120    0.0000 C   0  0
   24.3090   -7.9370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07689

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14374

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.9230   -7.8470    0.0000 C   0  0
   22.9230   -7.0220    0.0000 C   0  0  1  0  0  0
   22.2080   -6.6090    0.0000 C   0  0
   23.6370   -8.2590    0.0000 O   0  0
   21.4940   -7.0220    0.0000 O   0  0
   23.6370   -6.6090    0.0000 O   0  0
   16.4920   -8.2590    0.0000 C   0  0
   17.2070   -7.8470    0.0000 C   0  0
   17.9210   -8.2590    0.0000 C   0  0
   17.9210   -9.0840    0.0000 C   0  0
   18.6360   -9.4970    0.0000 C   0  0
   18.6360  -10.3220    0.0000 C   0  0
   17.9210  -10.7340    0.0000 C   0  0
   17.2070  -10.3220    0.0000 C   0  0
   16.4920  -10.7340    0.0000 C   0  0
   15.7780  -10.3220    0.0000 C   0  0
   15.7780   -9.4970    0.0000 C   0  0
   15.0640   -9.0840    0.0000 C   0  0
   15.0640   -8.2590    0.0000 C   0  0
   15.7780   -7.8470    0.0000 C   0  0
   15.7780   -7.0220    0.0000 C   0  0
   16.4920   -6.6090    0.0000 C   0  0
   17.2070   -7.0220    0.0000 C   0  0
   17.9210   -6.6090    0.0000 C   0  0
   18.6360   -7.0220    0.0000 C   0  0
   19.3500   -6.6090    0.0000 C   0  0
   20.0650   -7.0220    0.0000 C   0  0
   20.7790   -6.6090    0.0000 C   0  0
   20.7790   -5.7840    0.0000 O   0  0
   23.6370    0.8160    0.0000 C   0  0
   24.3520    0.4030    0.0000 C   0  0
   24.3520   -0.4220    0.0000 C   0  0
   25.0660   -0.8340    0.0000 C   0  0
   25.0660   -1.6590    0.0000 C   0  0
   25.7810   -2.0720    0.0000 C   0  0
   25.7810   -2.8970    0.0000 C   0  0
   26.4950   -3.3090    0.0000 C   0  0
   27.2100   -2.8970    0.0000 C   0  0
   27.9240   -3.3090    0.0000 C   0  0
   27.9240   -4.1340    0.0000 C   0  0
   28.6380   -4.5470    0.0000 C   0  0
   28.6380   -5.3720    0.0000 C   0  0
   27.9240   -5.7840    0.0000 C   0  0
   27.9240   -6.6090    0.0000 C   0  0
   27.2100   -7.0220    0.0000 C   0  0
   26.4950   -6.6090    0.0000 C   0  0
   25.7810   -7.0220    0.0000 C   0  0
   25.0660   -6.6090    0.0000 C   0  0
   24.3520   -7.0220    0.0000 C   0  0
   24.3520   -7.8470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07690

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14375

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.3910   -9.6040    0.0000 C   0  0
   27.3910  -10.4290    0.0000 C   0  0  1  0  0  0
   26.6760  -10.8420    0.0000 C   0  0
   26.6760   -9.1920    0.0000 O   0  0
   25.9620  -10.4290    0.0000 O   0  0
   28.1050  -10.8420    0.0000 O   0  0
   18.8170   -5.4790    0.0000 C   0  0
   19.5320   -5.8920    0.0000 C   0  0
   20.2460   -5.4790    0.0000 C   0  0
   20.9600   -5.8920    0.0000 C   0  0
   21.6750   -5.4790    0.0000 C   0  0
   22.3890   -5.8920    0.0000 C   0  0
   22.3890   -6.7170    0.0000 C   0  0
   21.6750   -7.1290    0.0000 C   0  0
   21.6750   -7.9540    0.0000 C   0  0
   20.9600   -8.3670    0.0000 C   0  0
   20.2460   -7.9540    0.0000 C   0  0
   19.5320   -8.3670    0.0000 C   0  0
   19.5320   -9.1920    0.0000 C   0  0
   20.2460   -9.6040    0.0000 C   0  0
   20.2460  -10.4290    0.0000 C   0  0
   20.9600  -10.8420    0.0000 C   0  0
   21.6750  -10.4290    0.0000 C   0  0
   22.3890  -10.8420    0.0000 C   0  0
   23.1040  -10.4290    0.0000 C   0  0
   23.8180  -10.8420    0.0000 C   0  0
   24.5330  -10.4290    0.0000 C   0  0
   25.2470  -10.8420    0.0000 C   0  0
   25.2470  -11.6670    0.0000 O   0  0
   31.6780   -9.6040    0.0000 C   0  0
   32.3920   -9.1920    0.0000 C   0  0
   32.3920   -8.3670    0.0000 C   0  0
   33.1060   -7.9540    0.0000 C   0  0
   33.1060   -7.1290    0.0000 C   0  0
   33.8210   -6.7170    0.0000 C   0  0
   34.5350   -7.1290    0.0000 C   0  0
   34.5350   -7.9540    0.0000 C   0  0
   35.2500   -8.3670    0.0000 C   0  0
   35.2500   -9.1920    0.0000 C   0  0
   34.5350   -9.6040    0.0000 C   0  0
   34.5350  -10.4290    0.0000 C   0  0
   33.8210  -10.8420    0.0000 C   0  0
   33.1060  -10.4290    0.0000 C   0  0
   32.3920  -10.8420    0.0000 C   0  0
   31.6780  -10.4290    0.0000 C   0  0
   30.9630  -10.8420    0.0000 C   0  0
   30.2490  -10.4290    0.0000 C   0  0
   29.5340  -10.8420    0.0000 C   0  0
   28.8200  -10.4290    0.0000 C   0  0
   28.8200   -9.6040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07691

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14376

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.0880   -8.1960    0.0000 C   0  0
   22.0880   -7.3710    0.0000 C   0  0  1  0  0  0
   21.3740   -6.9580    0.0000 C   0  0
   22.8030   -8.6080    0.0000 O   0  0
   20.6600   -7.3710    0.0000 O   0  0
   22.8030   -6.9580    0.0000 O   0  0
   15.6580   -8.6080    0.0000 C   0  0
   16.3730   -8.1960    0.0000 C   0  0
   17.0870   -8.6080    0.0000 C   0  0
   17.0870   -9.4330    0.0000 C   0  0
   17.8020   -9.8460    0.0000 C   0  0
   17.8020  -10.6710    0.0000 C   0  0
   17.0870  -11.0830    0.0000 C   0  0
   16.3730  -10.6710    0.0000 C   0  0
   15.6580  -11.0830    0.0000 C   0  0
   14.9440  -10.6710    0.0000 C   0  0
   14.9440   -9.8460    0.0000 C   0  0
   14.2290   -9.4330    0.0000 C   0  0
   14.2290   -8.6080    0.0000 C   0  0
   14.9440   -8.1960    0.0000 C   0  0
   14.9440   -7.3710    0.0000 C   0  0
   15.6580   -6.9580    0.0000 C   0  0
   16.3730   -7.3710    0.0000 C   0  0
   17.0870   -6.9580    0.0000 C   0  0
   17.8020   -7.3710    0.0000 C   0  0
   18.5160   -6.9580    0.0000 C   0  0
   19.2300   -7.3710    0.0000 C   0  0
   19.9450   -6.9580    0.0000 C   0  0
   19.9450   -6.1330    0.0000 O   0  0
   26.3750   -5.7210    0.0000 C   0  0
   25.6610   -6.1330    0.0000 C   0  0
   24.9460   -5.7210    0.0000 C   0  0
   24.9460   -4.8960    0.0000 C   0  0
   24.2320   -4.4830    0.0000 C   0  0
   24.2320   -3.6580    0.0000 C   0  0
   24.9460   -3.2460    0.0000 C   0  0
   25.6610   -3.6580    0.0000 C   0  0
   26.3750   -3.2460    0.0000 C   0  0
   27.0900   -3.6580    0.0000 C   0  0
   27.0900   -4.4830    0.0000 C   0  0
   27.8040   -4.8960    0.0000 C   0  0
   27.8040   -5.7210    0.0000 C   0  0
   27.0900   -6.1330    0.0000 C   0  0
   27.0900   -6.9580    0.0000 C   0  0
   26.3750   -7.3710    0.0000 C   0  0
   25.6610   -6.9580    0.0000 C   0  0
   24.9460   -7.3710    0.0000 C   0  0
   24.2320   -6.9580    0.0000 C   0  0
   23.5170   -7.3710    0.0000 C   0  0
   23.5170   -8.1960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07692

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14377

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   24.8760   -7.1170    0.0000 C   0  0
   24.8760   -7.9420    0.0000 C   0  0  1  0  0  0
   24.1620   -8.3550    0.0000 C   0  0
   24.1620   -6.7050    0.0000 O   0  0
   23.4470   -7.9420    0.0000 O   0  0
   25.5910   -8.3550    0.0000 O   0  0
   16.3030   -2.9920    0.0000 C   0  0
   17.0170   -3.4050    0.0000 C   0  0
   17.7320   -2.9920    0.0000 C   0  0
   18.4460   -3.4050    0.0000 C   0  0
   19.1610   -2.9920    0.0000 C   0  0
   19.8750   -3.4050    0.0000 C   0  0
   19.8750   -4.2300    0.0000 C   0  0
   19.1610   -4.6420    0.0000 C   0  0
   19.1610   -5.4670    0.0000 C   0  0
   18.4460   -5.8800    0.0000 C   0  0
   17.7320   -5.4670    0.0000 C   0  0
   17.0170   -5.8800    0.0000 C   0  0
   17.0170   -6.7050    0.0000 C   0  0
   17.7320   -7.1170    0.0000 C   0  0
   17.7320   -7.9420    0.0000 C   0  0
   18.4460   -8.3550    0.0000 C   0  0
   19.1610   -7.9420    0.0000 C   0  0
   19.8750   -8.3550    0.0000 C   0  0
   20.5900   -7.9420    0.0000 C   0  0
   21.3040   -8.3550    0.0000 C   0  0
   22.0180   -7.9420    0.0000 C   0  0
   22.7330   -8.3550    0.0000 C   0  0
   22.7330   -9.1800    0.0000 O   0  0
   28.4490   -5.8800    0.0000 C   0  0
   29.1630   -5.4670    0.0000 C   0  0
   29.1630   -4.6420    0.0000 C   0  0
   29.8780   -4.2300    0.0000 C   0  0
   30.5920   -4.6420    0.0000 C   0  0
   31.3070   -4.2300    0.0000 C   0  0
   32.0210   -4.6420    0.0000 C   0  0
   32.0210   -5.4670    0.0000 C   0  0
   32.7360   -5.8800    0.0000 C   0  0
   32.7360   -6.7050    0.0000 C   0  0
   32.0210   -7.1170    0.0000 C   0  0
   32.0210   -7.9420    0.0000 C   0  0
   31.3070   -8.3550    0.0000 C   0  0
   30.5920   -7.9420    0.0000 C   0  0
   29.8780   -8.3550    0.0000 C   0  0
   29.1630   -7.9420    0.0000 C   0  0
   28.4490   -8.3550    0.0000 C   0  0
   27.7340   -7.9420    0.0000 C   0  0
   27.0200   -8.3550    0.0000 C   0  0
   26.3050   -7.9420    0.0000 C   0  0
   26.3050   -7.1170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07693

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14378

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.7570   -8.9980    0.0000 C   0  0
   22.7570   -8.1730    0.0000 C   0  0  1  0  0  0
   22.0430   -7.7600    0.0000 C   0  0
   23.4720   -9.4100    0.0000 O   0  0
   21.3280   -8.1730    0.0000 O   0  0
   23.4720   -7.7600    0.0000 O   0  0
   16.3270   -9.4100    0.0000 C   0  0
   17.0420   -8.9980    0.0000 C   0  0
   17.7560   -9.4100    0.0000 C   0  0
   17.7560  -10.2350    0.0000 C   0  0
   18.4710  -10.6480    0.0000 C   0  0
   18.4710  -11.4730    0.0000 C   0  0
   17.7560  -11.8850    0.0000 C   0  0
   17.0420  -11.4730    0.0000 C   0  0
   16.3270  -11.8850    0.0000 C   0  0
   15.6130  -11.4730    0.0000 C   0  0
   15.6130  -10.6480    0.0000 C   0  0
   14.8980  -10.2350    0.0000 C   0  0
   14.8980   -9.4100    0.0000 C   0  0
   15.6130   -8.9980    0.0000 C   0  0
   15.6130   -8.1730    0.0000 C   0  0
   16.3270   -7.7600    0.0000 C   0  0
   17.0420   -8.1730    0.0000 C   0  0
   17.7560   -7.7600    0.0000 C   0  0
   18.4710   -8.1730    0.0000 C   0  0
   19.1850   -7.7600    0.0000 C   0  0
   19.9000   -8.1730    0.0000 C   0  0
   20.6140   -7.7600    0.0000 C   0  0
   20.6140   -6.9350    0.0000 O   0  0
   25.6150   -6.5230    0.0000 C   0  0
   24.9010   -6.9350    0.0000 C   0  0
   24.1860   -6.5230    0.0000 C   0  0
   24.1860   -5.6980    0.0000 C   0  0
   24.9010   -5.2850    0.0000 C   0  0
   24.9010   -4.4600    0.0000 C   0  0
   25.6150   -4.0480    0.0000 C   0  0
   26.3300   -4.4600    0.0000 C   0  0
   27.0440   -4.0480    0.0000 C   0  0
   27.7590   -4.4600    0.0000 C   0  0
   27.7590   -5.2850    0.0000 C   0  0
   28.4730   -5.6980    0.0000 C   0  0
   28.4730   -6.5230    0.0000 C   0  0
   27.7590   -6.9350    0.0000 C   0  0
   27.7590   -7.7600    0.0000 C   0  0
   27.0440   -8.1730    0.0000 C   0  0
   26.3300   -7.7600    0.0000 C   0  0
   25.6150   -8.1730    0.0000 C   0  0
   24.9010   -7.7600    0.0000 C   0  0
   24.1860   -8.1730    0.0000 C   0  0
   24.1860   -8.9980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07694

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14379

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.4780  -13.2340    0.0000 C   0  0
   24.4780  -14.0590    0.0000 C   0  0  1  0  0  0
   23.7630  -14.4710    0.0000 C   0  0
   25.1920  -12.8210    0.0000 O   0  0
   23.0490  -14.0590    0.0000 O   0  0
   25.1920  -14.4710    0.0000 O   0  0
   15.9040  -19.0090    0.0000 C   0  0
   16.6180  -19.4210    0.0000 C   0  0
   17.3330  -19.0090    0.0000 C   0  0
   18.0480  -19.4210    0.0000 C   0  0
   18.7620  -19.0090    0.0000 C   0  0
   19.4760  -19.4210    0.0000 C   0  0
   20.1910  -19.0090    0.0000 C   0  0
   20.1910  -18.1840    0.0000 C   0  0
   20.9050  -17.7710    0.0000 C   0  0
   20.9050  -16.9460    0.0000 C   0  0
   20.1910  -16.5340    0.0000 C   0  0
   19.4760  -16.9460    0.0000 C   0  0
   18.7620  -16.5340    0.0000 C   0  0
   18.7620  -15.7090    0.0000 C   0  0
   18.0480  -15.2960    0.0000 C   0  0
   18.0480  -14.4710    0.0000 C   0  0
   18.7620  -14.0590    0.0000 C   0  0
   19.4760  -14.4710    0.0000 C   0  0
   20.1910  -14.0590    0.0000 C   0  0
   20.9050  -14.4710    0.0000 C   0  0
   21.6200  -14.0590    0.0000 C   0  0
   22.3340  -14.4710    0.0000 C   0  0
   22.3340  -15.2960    0.0000 O   0  0
   40.9110  -14.4710    0.0000 C   0  0
   40.1960  -14.0590    0.0000 C   0  0
   39.4820  -14.4710    0.0000 C   0  0
   38.7670  -14.0590    0.0000 C   0  0
   38.0530  -14.4710    0.0000 C   0  0
   37.3380  -14.0590    0.0000 C   0  0
   36.6240  -14.4710    0.0000 C   0  0
   35.9090  -14.0590    0.0000 C   0  0
   35.1950  -14.4710    0.0000 C   0  0
   34.4800  -14.0590    0.0000 C   0  0
   33.7660  -14.4710    0.0000 C   0  0
   33.0510  -14.0590    0.0000 C   0  0
   32.3370  -14.4710    0.0000 C   0  0
   31.6220  -14.0590    0.0000 C   0  0
   30.9080  -14.4710    0.0000 C   0  0
   30.1940  -14.0590    0.0000 C   0  0
   29.4790  -14.4710    0.0000 C   0  0
   28.7650  -14.0590    0.0000 C   0  0
   28.0500  -14.4710    0.0000 C   0  0
   27.3360  -14.0590    0.0000 C   0  0
   26.6210  -14.4710    0.0000 C   0  0
   25.9070  -14.0590    0.0000 C   0  0
   25.9070  -13.2340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0)

> <Source_Id>
HMDB07695

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14380

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.6940   -9.5770    0.0000 C   0  0
   24.6940   -8.7520    0.0000 C   0  0  1  0  0  0
   23.9790   -8.3400    0.0000 C   0  0
   25.4080   -9.9900    0.0000 O   0  0
   23.2650   -8.7520    0.0000 O   0  0
   25.4080   -8.3400    0.0000 O   0  0
   18.2640   -9.9900    0.0000 C   0  0
   18.9780   -9.5770    0.0000 C   0  0
   19.6920   -9.9900    0.0000 C   0  0
   19.6920  -10.8150    0.0000 C   0  0
   20.4070  -11.2270    0.0000 C   0  0
   20.4070  -12.0520    0.0000 C   0  0
   19.6920  -12.4650    0.0000 C   0  0
   18.9780  -12.0520    0.0000 C   0  0
   18.2640  -12.4650    0.0000 C   0  0
   17.5490  -12.0520    0.0000 C   0  0
   17.5490  -11.2270    0.0000 C   0  0
   16.8340  -10.8150    0.0000 C   0  0
   16.8340   -9.9900    0.0000 C   0  0
   17.5490   -9.5770    0.0000 C   0  0
   17.5490   -8.7520    0.0000 C   0  0
   18.2640   -8.3400    0.0000 C   0  0
   18.9780   -8.7520    0.0000 C   0  0
   19.6920   -8.3400    0.0000 C   0  0
   20.4070   -8.7520    0.0000 C   0  0
   21.1210   -8.3400    0.0000 C   0  0
   21.8360   -8.7520    0.0000 C   0  0
   22.5500   -8.3400    0.0000 C   0  0
   22.5500   -7.5150    0.0000 O   0  0
   32.5530   -3.3900    0.0000 C   0  0
   33.2670   -3.8020    0.0000 C   0  0
   33.2670   -4.6270    0.0000 C   0  0
   33.9820   -5.0400    0.0000 C   0  0
   33.9820   -5.8650    0.0000 C   0  0
   34.6960   -6.2770    0.0000 C   0  0
   34.6960   -7.1020    0.0000 C   0  0
   35.4110   -7.5150    0.0000 C   0  0
   35.4110   -8.3400    0.0000 C   0  0
   34.6960   -8.7520    0.0000 C   0  0
   33.9820   -8.3400    0.0000 C   0  0
   33.2670   -8.7520    0.0000 C   0  0
   32.5530   -8.3400    0.0000 C   0  0
   31.8380   -8.7520    0.0000 C   0  0
   31.1240   -8.3400    0.0000 C   0  0
   30.4100   -8.7520    0.0000 C   0  0
   29.6950   -8.3400    0.0000 C   0  0
   28.9800   -8.7520    0.0000 C   0  0
   28.2660   -8.3400    0.0000 C   0  0
   27.5520   -8.7520    0.0000 C   0  0
   26.8370   -8.3400    0.0000 C   0  0
   26.1230   -8.7520    0.0000 C   0  0
   26.1230   -9.5770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07696

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14381

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   23.5310   -6.3050    0.0000 C   0  0
   23.5310   -5.4800    0.0000 C   0  0  1  0  0  0
   22.8170   -5.0680    0.0000 C   0  0
   24.2460   -6.7180    0.0000 O   0  0
   22.1020   -5.4800    0.0000 O   0  0
   24.2460   -5.0680    0.0000 O   0  0
   17.1010   -6.7180    0.0000 C   0  0
   17.8160   -6.3050    0.0000 C   0  0
   18.5300   -6.7180    0.0000 C   0  0
   18.5300   -7.5430    0.0000 C   0  0
   19.2440   -7.9550    0.0000 C   0  0
   19.2440   -8.7800    0.0000 C   0  0
   18.5300   -9.1930    0.0000 C   0  0
   17.8160   -8.7800    0.0000 C   0  0
   17.1010   -9.1930    0.0000 C   0  0
   16.3860   -8.7800    0.0000 C   0  0
   16.3860   -7.9550    0.0000 C   0  0
   15.6720   -7.5430    0.0000 C   0  0
   15.6720   -6.7180    0.0000 C   0  0
   16.3860   -6.3050    0.0000 C   0  0
   16.3860   -5.4800    0.0000 C   0  0
   17.1010   -5.0680    0.0000 C   0  0
   17.8160   -5.4800    0.0000 C   0  0
   18.5300   -5.0680    0.0000 C   0  0
   19.2440   -5.4800    0.0000 C   0  0
   19.9590   -5.0680    0.0000 C   0  0
   20.6730   -5.4800    0.0000 C   0  0
   21.3880   -5.0680    0.0000 C   0  0
   21.3880   -4.2430    0.0000 O   0  0
   31.3900   -2.5930    0.0000 C   0  0
   32.1050   -3.0050    0.0000 C   0  0
   32.8190   -2.5930    0.0000 C   0  0
   33.5340   -3.0050    0.0000 C   0  0
   34.2480   -2.5930    0.0000 C   0  0
   34.9630   -3.0050    0.0000 C   0  0
   34.9630   -3.8300    0.0000 C   0  0
   34.2480   -4.2430    0.0000 C   0  0
   34.2480   -5.0680    0.0000 C   0  0
   33.5340   -5.4800    0.0000 C   0  0
   32.8190   -5.0680    0.0000 C   0  0
   32.1050   -5.4800    0.0000 C   0  0
   31.3900   -5.0680    0.0000 C   0  0
   30.6760   -5.4800    0.0000 C   0  0
   29.9620   -5.0680    0.0000 C   0  0
   29.2470   -5.4800    0.0000 C   0  0
   28.5320   -5.0680    0.0000 C   0  0
   27.8180   -5.4800    0.0000 C   0  0
   27.1040   -5.0680    0.0000 C   0  0
   26.3890   -5.4800    0.0000 C   0  0
   25.6750   -5.0680    0.0000 C   0  0
   24.9600   -5.4800    0.0000 C   0  0
   24.9600   -6.3050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07697

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14382

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   23.5790   -7.0050    0.0000 C   0  0
   23.5790   -6.1800    0.0000 C   0  0  1  0  0  0
   22.8650   -5.7680    0.0000 C   0  0
   24.2940   -7.4180    0.0000 O   0  0
   22.1500   -6.1800    0.0000 O   0  0
   24.2940   -5.7680    0.0000 O   0  0
   17.1490   -7.4180    0.0000 C   0  0
   17.8640   -7.0050    0.0000 C   0  0
   18.5780   -7.4180    0.0000 C   0  0
   18.5780   -8.2430    0.0000 C   0  0
   19.2920   -8.6550    0.0000 C   0  0
   19.2920   -9.4800    0.0000 C   0  0
   18.5780   -9.8930    0.0000 C   0  0
   17.8640   -9.4800    0.0000 C   0  0
   17.1490   -9.8930    0.0000 C   0  0
   16.4350   -9.4800    0.0000 C   0  0
   16.4350   -8.6550    0.0000 C   0  0
   15.7200   -8.2430    0.0000 C   0  0
   15.7200   -7.4180    0.0000 C   0  0
   16.4350   -7.0050    0.0000 C   0  0
   16.4350   -6.1800    0.0000 C   0  0
   17.1490   -5.7680    0.0000 C   0  0
   17.8640   -6.1800    0.0000 C   0  0
   18.5780   -5.7680    0.0000 C   0  0
   19.2920   -6.1800    0.0000 C   0  0
   20.0070   -5.7680    0.0000 C   0  0
   20.7210   -6.1800    0.0000 C   0  0
   21.4360   -5.7680    0.0000 C   0  0
   21.4360   -4.9430    0.0000 O   0  0
   29.2950   -4.5300    0.0000 C   0  0
   28.5810   -4.9430    0.0000 C   0  0
   27.8660   -4.5300    0.0000 C   0  0
   27.8660   -3.7050    0.0000 C   0  0
   27.1520   -3.2930    0.0000 C   0  0
   27.1520   -2.4680    0.0000 C   0  0
   27.8660   -2.0550    0.0000 C   0  0
   28.5810   -2.4680    0.0000 C   0  0
   29.2950   -2.0550    0.0000 C   0  0
   30.0100   -2.4680    0.0000 C   0  0
   30.0100   -3.2930    0.0000 C   0  0
   30.7240   -3.7050    0.0000 C   0  0
   30.7240   -4.5300    0.0000 C   0  0
   30.0100   -4.9430    0.0000 C   0  0
   30.0100   -5.7680    0.0000 C   0  0
   29.2950   -6.1800    0.0000 C   0  0
   28.5810   -5.7680    0.0000 C   0  0
   27.8660   -6.1800    0.0000 C   0  0
   27.1520   -5.7680    0.0000 C   0  0
   26.4370   -6.1800    0.0000 C   0  0
   25.7230   -5.7680    0.0000 C   0  0
   25.0080   -6.1800    0.0000 C   0  0
   25.0080   -7.0050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
LMGL02010298

> <Source_Id>
HMDB07698
LMGL02010298

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14383

> <Molecular_Formula>
C47H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.569275

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   25.7160   -8.8580    0.0000 C   0  0
   25.7160   -9.6830    0.0000 C   0  0  1  0  0  0
   25.0010  -10.0950    0.0000 C   0  0
   25.0010   -8.4450    0.0000 O   0  0
   24.2870   -9.6830    0.0000 O   0  0
   26.4300  -10.0950    0.0000 O   0  0
   12.8550   -7.2080    0.0000 C   0  0
   13.5700   -7.6200    0.0000 C   0  0
   14.2840   -7.2080    0.0000 C   0  0
   14.9990   -7.6200    0.0000 C   0  0
   15.7130   -7.2080    0.0000 C   0  0
   15.7130   -6.3830    0.0000 C   0  0
   16.4280   -5.9700    0.0000 C   0  0
   17.1420   -6.3830    0.0000 C   0  0
   17.8570   -5.9700    0.0000 C   0  0
   18.5710   -6.3830    0.0000 C   0  0
   18.5710   -7.2080    0.0000 C   0  0
   17.8570   -7.6200    0.0000 C   0  0
   17.8570   -8.4450    0.0000 C   0  0
   18.5710   -8.8580    0.0000 C   0  0
   18.5710   -9.6830    0.0000 C   0  0
   19.2860  -10.0950    0.0000 C   0  0
   20.0000   -9.6830    0.0000 C   0  0
   20.7140  -10.0950    0.0000 C   0  0
   21.4290   -9.6830    0.0000 C   0  0
   22.1440  -10.0950    0.0000 C   0  0
   22.8580   -9.6830    0.0000 C   0  0
   23.5720  -10.0950    0.0000 C   0  0
   23.5720  -10.9200    0.0000 O   0  0
   32.8600   -3.9080    0.0000 C   0  0
   32.8600   -4.7330    0.0000 C   0  0
   33.5750   -5.1450    0.0000 C   0  0
   33.5750   -5.9700    0.0000 C   0  0
   34.2900   -6.3830    0.0000 C   0  0
   34.2900   -7.2080    0.0000 C   0  0
   33.5750   -7.6200    0.0000 C   0  0
   32.8600   -7.2080    0.0000 C   0  0
   32.8600   -6.3830    0.0000 C   0  0
   32.1460   -5.9700    0.0000 C   0  0
   31.4320   -6.3830    0.0000 C   0  0
   30.7170   -5.9700    0.0000 C   0  0
   30.0030   -6.3830    0.0000 C   0  0
   30.0030   -7.2080    0.0000 C   0  0
   30.7170   -7.6200    0.0000 C   0  0
   30.7170   -8.4450    0.0000 C   0  0
   30.0030   -8.8580    0.0000 C   0  0
   30.0030   -9.6830    0.0000 C   0  0
   29.2880  -10.0950    0.0000 C   0  0
   28.5740   -9.6830    0.0000 C   0  0
   27.8590  -10.0950    0.0000 C   0  0
   27.1450   -9.6830    0.0000 C   0  0
   27.1450   -8.8580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07699

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14384

> <Molecular_Formula>
C47H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.553625

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   22.7200   -7.8720    0.0000 C   0  0
   22.7200   -7.0470    0.0000 C   0  0  1  0  0  0
   22.0050   -6.6350    0.0000 C   0  0
   23.4340   -8.2850    0.0000 O   0  0
   21.2910   -7.0470    0.0000 O   0  0
   23.4340   -6.6350    0.0000 O   0  0
   16.2900   -8.2850    0.0000 C   0  0
   17.0040   -7.8720    0.0000 C   0  0
   17.7180   -8.2850    0.0000 C   0  0
   17.7180   -9.1100    0.0000 C   0  0
   18.4330   -9.5220    0.0000 C   0  0
   18.4330  -10.3470    0.0000 C   0  0
   17.7180  -10.7600    0.0000 C   0  0
   17.0040  -10.3470    0.0000 C   0  0
   16.2900  -10.7600    0.0000 C   0  0
   15.5750  -10.3470    0.0000 C   0  0
   15.5750   -9.5220    0.0000 C   0  0
   14.8610   -9.1100    0.0000 C   0  0
   14.8610   -8.2850    0.0000 C   0  0
   15.5750   -7.8720    0.0000 C   0  0
   15.5750   -7.0470    0.0000 C   0  0
   16.2900   -6.6350    0.0000 C   0  0
   17.0040   -7.0470    0.0000 C   0  0
   17.7180   -6.6350    0.0000 C   0  0
   18.4330   -7.0470    0.0000 C   0  0
   19.1470   -6.6350    0.0000 C   0  0
   19.8620   -7.0470    0.0000 C   0  0
   20.5760   -6.6350    0.0000 C   0  0
   20.5760   -5.8100    0.0000 O   0  0
   27.0070   -5.3970    0.0000 C   0  0
   26.2920   -5.8100    0.0000 C   0  0
   25.5780   -5.3970    0.0000 C   0  0
   25.5780   -4.5720    0.0000 C   0  0
   26.2920   -4.1600    0.0000 C   0  0
   26.2920   -3.3350    0.0000 C   0  0
   27.0070   -2.9220    0.0000 C   0  0
   27.7210   -3.3350    0.0000 C   0  0
   28.4360   -2.9220    0.0000 C   0  0
   29.1500   -3.3350    0.0000 C   0  0
   29.1500   -4.1600    0.0000 C   0  0
   29.8640   -4.5720    0.0000 C   0  0
   29.8640   -5.3970    0.0000 C   0  0
   29.1500   -5.8100    0.0000 C   0  0
   29.1500   -6.6350    0.0000 C   0  0
   28.4360   -7.0470    0.0000 C   0  0
   27.7210   -6.6350    0.0000 C   0  0
   27.0070   -7.0470    0.0000 C   0  0
   26.2920   -6.6350    0.0000 C   0  0
   25.5780   -7.0470    0.0000 C   0  0
   24.8630   -6.6350    0.0000 C   0  0
   24.1490   -7.0470    0.0000 C   0  0
   24.1490   -7.8720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010301

> <Source_Id>
HMDB07700
LMGL02010301

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14385

> <Molecular_Formula>
C47H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.553625

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   22.7640   -8.8350    0.0000 C   0  0
   22.7640   -9.6600    0.0000 C   0  0  1  0  0  0
   22.0500  -10.0730    0.0000 C   0  0
   22.0500   -8.4230    0.0000 O   0  0
   21.3360   -9.6600    0.0000 O   0  0
   23.4790  -10.0730    0.0000 O   0  0
    9.9040   -7.1850    0.0000 C   0  0
   10.6180   -7.5980    0.0000 C   0  0
   11.3330   -7.1850    0.0000 C   0  0
   12.0470   -7.5980    0.0000 C   0  0
   12.7620   -7.1850    0.0000 C   0  0
   12.7620   -6.3600    0.0000 C   0  0
   13.4760   -5.9480    0.0000 C   0  0
   14.1910   -6.3600    0.0000 C   0  0
   14.9050   -5.9480    0.0000 C   0  0
   15.6200   -6.3600    0.0000 C   0  0
   15.6200   -7.1850    0.0000 C   0  0
   14.9050   -7.5980    0.0000 C   0  0
   14.9050   -8.4230    0.0000 C   0  0
   15.6200   -8.8350    0.0000 C   0  0
   15.6200   -9.6600    0.0000 C   0  0
   16.3340  -10.0730    0.0000 C   0  0
   17.0490   -9.6600    0.0000 C   0  0
   17.7630  -10.0730    0.0000 C   0  0
   18.4780   -9.6600    0.0000 C   0  0
   19.1920  -10.0730    0.0000 C   0  0
   19.9070   -9.6600    0.0000 C   0  0
   20.6210  -10.0730    0.0000 C   0  0
   20.6210  -10.8980    0.0000 O   0  0
   31.3380   -3.8850    0.0000 C   0  0
   31.3380   -4.7100    0.0000 C   0  0
   32.0530   -5.1230    0.0000 C   0  0
   32.0530   -5.9480    0.0000 C   0  0
   31.3380   -6.3600    0.0000 C   0  0
   31.3380   -7.1850    0.0000 C   0  0
   30.6240   -7.5980    0.0000 C   0  0
   29.9090   -7.1850    0.0000 C   0  0
   29.9090   -6.3600    0.0000 C   0  0
   29.1950   -5.9480    0.0000 C   0  0
   28.4800   -6.3600    0.0000 C   0  0
   27.7660   -5.9480    0.0000 C   0  0
   27.0510   -6.3600    0.0000 C   0  0
   27.0510   -7.1850    0.0000 C   0  0
   27.7660   -7.5980    0.0000 C   0  0
   27.7660   -8.4230    0.0000 C   0  0
   27.0510   -8.8350    0.0000 C   0  0
   27.0510   -9.6600    0.0000 C   0  0
   26.3370  -10.0730    0.0000 C   0  0
   25.6220   -9.6600    0.0000 C   0  0
   24.9080  -10.0730    0.0000 C   0  0
   24.1930   -9.6600    0.0000 C   0  0
   24.1930   -8.8350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010304

> <Source_Id>
HMDB07701
LMGL02010304

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14386

> <Molecular_Formula>
C47H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.537975

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   27.1720  -13.3000    0.0000 C   0  0
   27.1720  -14.1250    0.0000 C   0  0  1  0  0  0
   26.4570  -14.5380    0.0000 C   0  0
   27.8860  -12.8880    0.0000 O   0  0
   25.7430  -14.1250    0.0000 O   0  0
   27.8860  -14.5380    0.0000 O   0  0
   18.5980  -19.0750    0.0000 C   0  0
   19.3120  -19.4880    0.0000 C   0  0
   20.0270  -19.0750    0.0000 C   0  0
   20.7410  -19.4880    0.0000 C   0  0
   21.4560  -19.0750    0.0000 C   0  0
   22.1700  -19.4880    0.0000 C   0  0
   22.8850  -19.0750    0.0000 C   0  0
   22.8850  -18.2500    0.0000 C   0  0
   23.5990  -17.8380    0.0000 C   0  0
   23.5990  -17.0130    0.0000 C   0  0
   22.8850  -16.6000    0.0000 C   0  0
   22.1700  -17.0130    0.0000 C   0  0
   21.4560  -16.6000    0.0000 C   0  0
   21.4560  -15.7750    0.0000 C   0  0
   20.7410  -15.3630    0.0000 C   0  0
   20.7410  -14.5380    0.0000 C   0  0
   21.4560  -14.1250    0.0000 C   0  0
   22.1700  -14.5380    0.0000 C   0  0
   22.8850  -14.1250    0.0000 C   0  0
   23.5990  -14.5380    0.0000 C   0  0
   24.3140  -14.1250    0.0000 C   0  0
   25.0280  -14.5380    0.0000 C   0  0
   25.0280  -15.3630    0.0000 O   0  0
   45.0330  -14.5380    0.0000 C   0  0
   44.3190  -14.1250    0.0000 C   0  0
   43.6040  -14.5380    0.0000 C   0  0
   42.8900  -14.1250    0.0000 C   0  0
   42.1760  -14.5380    0.0000 C   0  0
   41.4610  -14.1250    0.0000 C   0  0
   40.7470  -14.5380    0.0000 C   0  0
   40.0320  -14.1250    0.0000 C   0  0
   39.3180  -14.5380    0.0000 C   0  0
   38.6030  -14.1250    0.0000 C   0  0
   37.8890  -14.5380    0.0000 C   0  0
   37.1740  -14.1250    0.0000 C   0  0
   36.4600  -14.5380    0.0000 C   0  0
   35.7450  -14.1250    0.0000 C   0  0
   35.0310  -14.5380    0.0000 C   0  0
   34.3160  -14.1250    0.0000 C   0  0
   33.6020  -14.5380    0.0000 C   0  0
   32.8870  -14.1250    0.0000 C   0  0
   32.1730  -14.5380    0.0000 C   0  0
   31.4580  -14.1250    0.0000 C   0  0
   30.7440  -14.5380    0.0000 C   0  0
   30.0300  -14.1250    0.0000 C   0  0
   29.3150  -14.5380    0.0000 C   0  0
   28.6010  -14.1250    0.0000 C   0  0
   28.6010  -13.3000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0)

> <Source_Id>
HMDB07702

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14387

> <Molecular_Formula>
C49H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.663175

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   22.6290   -6.8620    0.0000 C   0  0
   22.6290   -6.0370    0.0000 C   0  0  1  0  0  0
   21.9150   -5.6240    0.0000 C   0  0
   23.3440   -7.2740    0.0000 O   0  0
   21.2000   -6.0370    0.0000 O   0  0
   23.3440   -5.6240    0.0000 O   0  0
   16.1990   -7.2740    0.0000 C   0  0
   16.9140   -6.8620    0.0000 C   0  0
   17.6280   -7.2740    0.0000 C   0  0
   17.6280   -8.0990    0.0000 C   0  0
   18.3420   -8.5120    0.0000 C   0  0
   18.3420   -9.3370    0.0000 C   0  0
   17.6280   -9.7490    0.0000 C   0  0
   16.9140   -9.3370    0.0000 C   0  0
   16.1990   -9.7490    0.0000 C   0  0
   15.4850   -9.3370    0.0000 C   0  0
   15.4850   -8.5120    0.0000 C   0  0
   14.7700   -8.0990    0.0000 C   0  0
   14.7700   -7.2740    0.0000 C   0  0
   15.4850   -6.8620    0.0000 C   0  0
   15.4850   -6.0370    0.0000 C   0  0
   16.1990   -5.6240    0.0000 C   0  0
   16.9140   -6.0370    0.0000 C   0  0
   17.6280   -5.6240    0.0000 C   0  0
   18.3420   -6.0370    0.0000 C   0  0
   19.0570   -5.6240    0.0000 C   0  0
   19.7710   -6.0370    0.0000 C   0  0
   20.4860   -5.6240    0.0000 C   0  0
   20.4860   -4.7990    0.0000 O   0  0
   31.9170   -0.6740    0.0000 C   0  0
   32.6320   -1.0870    0.0000 C   0  0
   32.6320   -1.9120    0.0000 C   0  0
   33.3460   -2.3240    0.0000 C   0  0
   33.3460   -3.1490    0.0000 C   0  0
   34.0610   -3.5620    0.0000 C   0  0
   34.0610   -4.3870    0.0000 C   0  0
   34.7750   -4.7990    0.0000 C   0  0
   34.7750   -5.6240    0.0000 C   0  0
   34.0610   -6.0370    0.0000 C   0  0
   33.3460   -5.6240    0.0000 C   0  0
   32.6320   -6.0370    0.0000 C   0  0
   31.9170   -5.6240    0.0000 C   0  0
   31.2030   -6.0370    0.0000 C   0  0
   30.4880   -5.6240    0.0000 C   0  0
   29.7740   -6.0370    0.0000 C   0  0
   29.0600   -5.6240    0.0000 C   0  0
   28.3450   -6.0370    0.0000 C   0  0
   27.6310   -5.6240    0.0000 C   0  0
   26.9160   -6.0370    0.0000 C   0  0
   26.2020   -5.6240    0.0000 C   0  0
   25.4870   -6.0370    0.0000 C   0  0
   24.7730   -5.6240    0.0000 C   0  0
   24.0580   -6.0370    0.0000 C   0  0
   24.0580   -6.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:4(7Z,10Z,13Z,16Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07703

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:4(7Z,10Z,13Z,16Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14388

> <Molecular_Formula>
C49H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.647525

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   17.1470   -6.6690    0.0000 C   0  0
   17.1470   -7.4940    0.0000 C   0  0  1  0  0  0
   16.4330   -7.9060    0.0000 C   0  0
   17.8620   -6.2560    0.0000 O   0  0
   15.7180   -7.4940    0.0000 O   0  0
   17.8620   -7.9060    0.0000 O   0  0
   17.8620  -13.6810    0.0000 C   0  0
   17.8620  -12.8560    0.0000 C   0  0
   17.1470  -12.4440    0.0000 C   0  0
   17.1470  -11.6190    0.0000 C   0  0
   16.4330  -11.2060    0.0000 C   0  0
   16.4330  -10.3810    0.0000 C   0  0
   15.7180   -9.9690    0.0000 C   0  0
   15.0040  -10.3810    0.0000 C   0  0
   15.0040  -11.2060    0.0000 C   0  0
   14.2900  -11.6190    0.0000 C   0  0
   13.5750  -11.2060    0.0000 C   0  0
   12.8600  -11.6190    0.0000 C   0  0
   12.1460  -11.2060    0.0000 C   0  0
   12.1460  -10.3810    0.0000 C   0  0
   11.4320   -9.9690    0.0000 C   0  0
   11.4320   -9.1440    0.0000 C   0  0
   12.1460   -8.7310    0.0000 C   0  0
   12.1460   -7.9060    0.0000 C   0  0
   12.8600   -7.4940    0.0000 C   0  0
   13.5750   -7.9060    0.0000 C   0  0
   14.2900   -7.4940    0.0000 C   0  0
   15.0040   -7.9060    0.0000 C   0  0
   15.0040   -8.7310    0.0000 O   0  0
   27.8640   -7.9060    0.0000 C   0  0
   27.1500   -7.4940    0.0000 C   0  0
   26.4360   -7.9060    0.0000 C   0  0
   25.7210   -7.4940    0.0000 C   0  0
   25.0060   -7.9060    0.0000 C   0  0
   24.2920   -7.4940    0.0000 C   0  0
   23.5780   -7.9060    0.0000 C   0  0
   22.8630   -7.4940    0.0000 C   0  0
   22.1490   -7.9060    0.0000 C   0  0
   21.4340   -7.4940    0.0000 C   0  0
   20.7200   -7.9060    0.0000 C   0  0
   20.0050   -7.4940    0.0000 C   0  0
   19.2910   -7.9060    0.0000 C   0  0
   18.5760   -7.4940    0.0000 C   0  0
   18.5760   -6.6690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:0/0:0)

> <Source_Id>
HMDB07704

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14389

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   18.3290   -2.9770    0.0000 C   0  0
   18.3290   -2.1520    0.0000 C   0  0  1  0  0  0
   17.6150   -1.7390    0.0000 C   0  0
   17.6150   -3.3890    0.0000 O   0  0
   16.9000   -2.1520    0.0000 O   0  0
   19.0440   -1.7390    0.0000 O   0  0
   16.1860    4.0360    0.0000 C   0  0
   16.1860    3.2110    0.0000 C   0  0
   16.9000    2.7980    0.0000 C   0  0
   16.9000    1.9730    0.0000 C   0  0
   17.6150    1.5610    0.0000 C   0  0
   17.6150    0.7360    0.0000 C   0  0
   16.9000    0.3230    0.0000 C   0  0
   16.1860    0.7360    0.0000 C   0  0
   15.4710    0.3230    0.0000 C   0  0
   14.7570    0.7360    0.0000 C   0  0
   14.7570    1.5610    0.0000 C   0  0
   14.0420    1.9730    0.0000 C   0  0
   13.3280    1.5610    0.0000 C   0  0
   13.3280    0.7360    0.0000 C   0  0
   12.6140    0.3230    0.0000 C   0  0
   12.6140   -0.5020    0.0000 C   0  0
   13.3280   -0.9140    0.0000 C   0  0
   13.3280   -1.7390    0.0000 C   0  0
   14.0420   -2.1520    0.0000 C   0  0
   14.7570   -1.7390    0.0000 C   0  0
   15.4710   -2.1520    0.0000 C   0  0
   16.1860   -1.7390    0.0000 C   0  0
   16.1860   -0.9140    0.0000 O   0  0
   28.3320   -0.5020    0.0000 C   0  0
   27.6170   -0.9140    0.0000 C   0  0
   26.9030   -0.5020    0.0000 C   0  0
   26.1880   -0.9140    0.0000 C   0  0
   25.4740   -0.5020    0.0000 C   0  0
   24.7600   -0.9140    0.0000 C   0  0
   24.7600   -1.7390    0.0000 C   0  0
   24.0450   -2.1520    0.0000 C   0  0
   23.3310   -1.7390    0.0000 C   0  0
   22.6160   -2.1520    0.0000 C   0  0
   21.9020   -1.7390    0.0000 C   0  0
   21.1870   -2.1520    0.0000 C   0  0
   20.4730   -1.7390    0.0000 C   0  0
   19.7580   -2.1520    0.0000 C   0  0
   19.7580   -2.9770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07705

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14390

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   19.8310   -5.3640    0.0000 C   0  0
   19.8310   -4.5390    0.0000 C   0  0  1  0  0  0
   19.1160   -4.1260    0.0000 C   0  0
   20.5450   -5.7760    0.0000 O   0  0
   18.4020   -4.5390    0.0000 O   0  0
   20.5450   -4.1260    0.0000 O   0  0
   13.4000  -10.7260    0.0000 C   0  0
   14.1150  -10.3140    0.0000 C   0  0
   14.1150   -9.4890    0.0000 C   0  0
   14.8300   -9.0760    0.0000 C   0  0
   14.8300   -8.2510    0.0000 C   0  0
   15.5440   -7.8390    0.0000 C   0  0
   16.2580   -8.2510    0.0000 C   0  0
   16.2580   -9.0760    0.0000 C   0  0
   16.9730   -9.4890    0.0000 C   0  0
   17.6870   -9.0760    0.0000 C   0  0
   17.6870   -8.2510    0.0000 C   0  0
   18.4020   -7.8390    0.0000 C   0  0
   18.4020   -7.0140    0.0000 C   0  0
   17.6870   -6.6010    0.0000 C   0  0
   16.9730   -7.0140    0.0000 C   0  0
   16.2580   -6.6010    0.0000 C   0  0
   16.2580   -5.7760    0.0000 C   0  0
   15.5440   -5.3640    0.0000 C   0  0
   15.5440   -4.5390    0.0000 C   0  0
   16.2580   -4.1260    0.0000 C   0  0
   16.9730   -4.5390    0.0000 C   0  0
   17.6870   -4.1260    0.0000 C   0  0
   17.6870   -3.3010    0.0000 O   0  0
   31.2620   -4.5390    0.0000 C   0  0
   30.5480   -4.1260    0.0000 C   0  0
   29.8330   -4.5390    0.0000 C   0  0
   29.1190   -4.1260    0.0000 C   0  0
   28.4040   -4.5390    0.0000 C   0  0
   27.6900   -4.1260    0.0000 C   0  0
   26.9760   -4.5390    0.0000 C   0  0
   26.2610   -4.1260    0.0000 C   0  0
   25.5460   -4.5390    0.0000 C   0  0
   24.8320   -4.1260    0.0000 C   0  0
   24.1180   -4.5390    0.0000 C   0  0
   23.4030   -4.1260    0.0000 C   0  0
   22.6890   -4.5390    0.0000 C   0  0
   21.9740   -4.1260    0.0000 C   0  0
   21.2600   -4.5390    0.0000 C   0  0
   21.2600   -5.3640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/15:0/0:0)

> <Source_Id>
HMDB07706

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14391

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   17.3760   -6.8940    0.0000 C   0  0
   17.3760   -7.7200    0.0000 C   0  0  1  0  0  0
   16.6610   -8.1320    0.0000 C   0  0
   18.0900   -6.4820    0.0000 O   0  0
   15.9460   -7.7200    0.0000 O   0  0
   18.0900   -8.1320    0.0000 O   0  0
   18.0900  -13.9070    0.0000 C   0  0
   18.0900  -13.0820    0.0000 C   0  0
   17.3760  -12.6700    0.0000 C   0  0
   17.3760  -11.8440    0.0000 C   0  0
   16.6610  -11.4320    0.0000 C   0  0
   16.6610  -10.6070    0.0000 C   0  0
   15.9460  -10.1940    0.0000 C   0  0
   15.2320  -10.6070    0.0000 C   0  0
   15.2320  -11.4320    0.0000 C   0  0
   14.5180  -11.8440    0.0000 C   0  0
   13.8030  -11.4320    0.0000 C   0  0
   13.0890  -11.8440    0.0000 C   0  0
   12.3740  -11.4320    0.0000 C   0  0
   12.3740  -10.6070    0.0000 C   0  0
   11.6600  -10.1940    0.0000 C   0  0
   11.6600   -9.3700    0.0000 C   0  0
   12.3740   -8.9570    0.0000 C   0  0
   12.3740   -8.1320    0.0000 C   0  0
   13.0890   -7.7200    0.0000 C   0  0
   13.8030   -8.1320    0.0000 C   0  0
   14.5180   -7.7200    0.0000 C   0  0
   15.2320   -8.1320    0.0000 C   0  0
   15.2320   -8.9570    0.0000 O   0  0
   29.5220   -8.1320    0.0000 C   0  0
   28.8070   -7.7200    0.0000 C   0  0
   28.0920   -8.1320    0.0000 C   0  0
   27.3780   -7.7200    0.0000 C   0  0
   26.6640   -8.1320    0.0000 C   0  0
   25.9490   -7.7200    0.0000 C   0  0
   25.2350   -8.1320    0.0000 C   0  0
   24.5200   -7.7200    0.0000 C   0  0
   23.8060   -8.1320    0.0000 C   0  0
   23.0910   -7.7200    0.0000 C   0  0
   22.3770   -8.1320    0.0000 C   0  0
   21.6620   -7.7200    0.0000 C   0  0
   20.9480   -8.1320    0.0000 C   0  0
   20.2330   -7.7200    0.0000 C   0  0
   19.5190   -8.1320    0.0000 C   0  0
   18.8040   -7.7200    0.0000 C   0  0
   18.8040   -6.8940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
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 14 15  1  0
 15 16  2  0
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 17 18  1  0
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 19 20  1  0
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 22 23  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:0/0:0)

> <Source_Id>
HMDB07707

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14392

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   18.5730   -2.8090    0.0000 C   0  0
   18.5730   -1.9840    0.0000 C   0  0  1  0  0  0
   17.8580   -1.5720    0.0000 C   0  0
   17.8580   -3.2220    0.0000 O   0  0
   17.1440   -1.9840    0.0000 O   0  0
   19.2870   -1.5720    0.0000 O   0  0
   16.4290    4.2030    0.0000 C   0  0
   16.4290    3.3780    0.0000 C   0  0
   17.1440    2.9660    0.0000 C   0  0
   17.1440    2.1410    0.0000 C   0  0
   17.8580    1.7280    0.0000 C   0  0
   17.8580    0.9030    0.0000 C   0  0
   17.1440    0.4910    0.0000 C   0  0
   16.4290    0.9030    0.0000 C   0  0
   15.7150    0.4910    0.0000 C   0  0
   15.0000    0.9030    0.0000 C   0  0
   15.0000    1.7280    0.0000 C   0  0
   14.2860    2.1410    0.0000 C   0  0
   13.5710    1.7280    0.0000 C   0  0
   13.5710    0.9030    0.0000 C   0  0
   12.8570    0.4910    0.0000 C   0  0
   12.8570   -0.3340    0.0000 C   0  0
   13.5710   -0.7470    0.0000 C   0  0
   13.5710   -1.5720    0.0000 C   0  0
   14.2860   -1.9840    0.0000 C   0  0
   15.0000   -1.5720    0.0000 C   0  0
   15.7150   -1.9840    0.0000 C   0  0
   16.4290   -1.5720    0.0000 C   0  0
   16.4290   -0.7470    0.0000 O   0  0
   30.0040   -0.3340    0.0000 C   0  0
   29.2900   -0.7470    0.0000 C   0  0
   28.5750   -0.3340    0.0000 C   0  0
   27.8610   -0.7470    0.0000 C   0  0
   27.1460   -0.3340    0.0000 C   0  0
   26.4320   -0.7470    0.0000 C   0  0
   26.4320   -1.5720    0.0000 C   0  0
   25.7170   -1.9840    0.0000 C   0  0
   25.0030   -1.5720    0.0000 C   0  0
   24.2880   -1.9840    0.0000 C   0  0
   23.5740   -1.5720    0.0000 C   0  0
   22.8600   -1.9840    0.0000 C   0  0
   22.1450   -1.5720    0.0000 C   0  0
   21.4300   -1.9840    0.0000 C   0  0
   20.7160   -1.5720    0.0000 C   0  0
   20.0020   -1.9840    0.0000 C   0  0
   20.0020   -2.8090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07708

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14393

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.5770   -7.1310    0.0000 C   0  0
   17.5770   -7.9560    0.0000 C   0  0  1  0  0  0
   16.8630   -8.3680    0.0000 C   0  0
   18.2920   -6.7180    0.0000 O   0  0
   16.1480   -7.9560    0.0000 O   0  0
   18.2920   -8.3680    0.0000 O   0  0
   18.2920  -14.1440    0.0000 C   0  0
   18.2920  -13.3180    0.0000 C   0  0
   17.5770  -12.9060    0.0000 C   0  0
   17.5770  -12.0810    0.0000 C   0  0
   16.8630  -11.6680    0.0000 C   0  0
   16.8630  -10.8440    0.0000 C   0  0
   16.1480  -10.4310    0.0000 C   0  0
   15.4340  -10.8440    0.0000 C   0  0
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   14.0050  -11.6680    0.0000 C   0  0
   13.2900  -12.0810    0.0000 C   0  0
   12.5760  -11.6680    0.0000 C   0  0
   12.5760  -10.8440    0.0000 C   0  0
   11.8610  -10.4310    0.0000 C   0  0
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   12.5760   -9.1940    0.0000 C   0  0
   12.5760   -8.3680    0.0000 C   0  0
   13.2900   -7.9560    0.0000 C   0  0
   14.0050   -8.3680    0.0000 C   0  0
   14.7190   -7.9560    0.0000 C   0  0
   15.4340   -8.3680    0.0000 C   0  0
   15.4340   -9.1940    0.0000 O   0  0
   31.1520   -8.3680    0.0000 C   0  0
   30.4380   -7.9560    0.0000 C   0  0
   29.7230   -8.3680    0.0000 C   0  0
   29.0090   -7.9560    0.0000 C   0  0
   28.2940   -8.3680    0.0000 C   0  0
   27.5800   -7.9560    0.0000 C   0  0
   26.8650   -8.3680    0.0000 C   0  0
   26.1510   -7.9560    0.0000 C   0  0
   25.4360   -8.3680    0.0000 C   0  0
   24.7220   -7.9560    0.0000 C   0  0
   24.0070   -8.3680    0.0000 C   0  0
   23.2930   -7.9560    0.0000 C   0  0
   22.5780   -8.3680    0.0000 C   0  0
   21.8640   -7.9560    0.0000 C   0  0
   21.1500   -8.3680    0.0000 C   0  0
   20.4350   -7.9560    0.0000 C   0  0
   19.7200   -8.3680    0.0000 C   0  0
   19.0060   -7.9560    0.0000 C   0  0
   19.0060   -7.1310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:0/0:0)

> <Source_Id>
HMDB07709

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14394

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   18.7880   -2.6260    0.0000 C   0  0
   18.7880   -1.8010    0.0000 C   0  0  1  0  0  0
   18.0740   -1.3880    0.0000 C   0  0
   18.0740   -3.0380    0.0000 O   0  0
   17.3590   -1.8010    0.0000 O   0  0
   19.5030   -1.3880    0.0000 O   0  0
   16.6450    4.3870    0.0000 C   0  0
   16.6450    3.5620    0.0000 C   0  0
   17.3590    3.1490    0.0000 C   0  0
   17.3590    2.3240    0.0000 C   0  0
   18.0740    1.9120    0.0000 C   0  0
   18.0740    1.0870    0.0000 C   0  0
   17.3590    0.6740    0.0000 C   0  0
   16.6450    1.0870    0.0000 C   0  0
   15.9300    0.6740    0.0000 C   0  0
   15.2160    1.0870    0.0000 C   0  0
   15.2160    1.9120    0.0000 C   0  0
   14.5010    2.3240    0.0000 C   0  0
   13.7870    1.9120    0.0000 C   0  0
   13.7870    1.0870    0.0000 C   0  0
   13.0720    0.6740    0.0000 C   0  0
   13.0720   -0.1510    0.0000 C   0  0
   13.7870   -0.5630    0.0000 C   0  0
   13.7870   -1.3880    0.0000 C   0  0
   14.5010   -1.8010    0.0000 C   0  0
   15.2160   -1.3880    0.0000 C   0  0
   15.9300   -1.8010    0.0000 C   0  0
   16.6450   -1.3880    0.0000 C   0  0
   16.6450   -0.5630    0.0000 O   0  0
   31.6490   -0.1510    0.0000 C   0  0
   30.9340   -0.5630    0.0000 C   0  0
   30.2200   -0.1510    0.0000 C   0  0
   29.5050   -0.5630    0.0000 C   0  0
   28.7910   -0.1510    0.0000 C   0  0
   28.0760   -0.5630    0.0000 C   0  0
   28.0760   -1.3880    0.0000 C   0  0
   27.3620   -1.8010    0.0000 C   0  0
   26.6470   -1.3880    0.0000 C   0  0
   25.9330   -1.8010    0.0000 C   0  0
   25.2180   -1.3880    0.0000 C   0  0
   24.5040   -1.8010    0.0000 C   0  0
   23.7900   -1.3880    0.0000 C   0  0
   23.0750   -1.8010    0.0000 C   0  0
   22.3610   -1.3880    0.0000 C   0  0
   21.6460   -1.8010    0.0000 C   0  0
   20.9320   -1.3880    0.0000 C   0  0
   20.2170   -1.8010    0.0000 C   0  0
   20.2170   -2.6260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07710

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14395

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   18.7380   -2.5970    0.0000 C   0  0
   18.7380   -1.7720    0.0000 C   0  0  1  0  0  0
   18.0230   -1.3590    0.0000 C   0  0
   18.0230   -3.0090    0.0000 O   0  0
   17.3090   -1.7720    0.0000 O   0  0
   19.4520   -1.3590    0.0000 O   0  0
   16.5940    4.4160    0.0000 C   0  0
   16.5940    3.5910    0.0000 C   0  0
   17.3090    3.1780    0.0000 C   0  0
   17.3090    2.3530    0.0000 C   0  0
   18.0230    1.9410    0.0000 C   0  0
   18.0230    1.1160    0.0000 C   0  0
   17.3090    0.7030    0.0000 C   0  0
   16.5940    1.1160    0.0000 C   0  0
   15.8800    0.7030    0.0000 C   0  0
   15.1650    1.1160    0.0000 C   0  0
   15.1650    1.9410    0.0000 C   0  0
   14.4510    2.3530    0.0000 C   0  0
   13.7360    1.9410    0.0000 C   0  0
   13.7360    1.1160    0.0000 C   0  0
   13.0220    0.7030    0.0000 C   0  0
   13.0220   -0.1220    0.0000 C   0  0
   13.7360   -0.5340    0.0000 C   0  0
   13.7360   -1.3590    0.0000 C   0  0
   14.4510   -1.7720    0.0000 C   0  0
   15.1650   -1.3590    0.0000 C   0  0
   15.8800   -1.7720    0.0000 C   0  0
   16.5940   -1.3590    0.0000 C   0  0
   16.5940   -0.5340    0.0000 O   0  0
   31.5980   -0.1220    0.0000 C   0  0
   30.8840   -0.5340    0.0000 C   0  0
   30.1690   -0.1220    0.0000 C   0  0
   29.4550   -0.5340    0.0000 C   0  0
   28.7400   -0.1220    0.0000 C   0  0
   28.0260   -0.5340    0.0000 C   0  0
   27.3110   -0.1220    0.0000 C   0  0
   26.5970   -0.5340    0.0000 C   0  0
   26.5970   -1.3590    0.0000 C   0  0
   25.8820   -1.7720    0.0000 C   0  0
   25.1680   -1.3590    0.0000 C   0  0
   24.4540   -1.7720    0.0000 C   0  0
   23.7390   -1.3590    0.0000 C   0  0
   23.0250   -1.7720    0.0000 C   0  0
   22.3100   -1.3590    0.0000 C   0  0
   21.5960   -1.7720    0.0000 C   0  0
   20.8810   -1.3590    0.0000 C   0  0
   20.1670   -1.7720    0.0000 C   0  0
   20.1670   -2.5970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07711

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14396

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.7280   -3.9380    0.0000 C   0  0
   17.7280   -3.1130    0.0000 C   0  0  1  0  0  0
   17.0130   -2.7010    0.0000 C   0  0
   17.0130   -4.3510    0.0000 O   0  0
   16.2990   -3.1130    0.0000 O   0  0
   18.4420   -2.7010    0.0000 O   0  0
    8.4390   -4.3510    0.0000 C   0  0
    9.1540   -3.9380    0.0000 C   0  0
    9.1540   -3.1130    0.0000 C   0  0
    9.8680   -2.7010    0.0000 C   0  0
    9.8680   -1.8760    0.0000 C   0  0
    9.1540   -1.4630    0.0000 C   0  0
    9.1540   -0.6380    0.0000 C   0  0
    9.8680   -0.2260    0.0000 C   0  0
    9.8680    0.5990    0.0000 C   0  0
   10.5830    1.0120    0.0000 C   0  0
   11.2970    0.5990    0.0000 C   0  0
   12.0120    1.0120    0.0000 C   0  0
   12.7260    0.5990    0.0000 C   0  0
   12.7260   -0.2260    0.0000 C   0  0
   12.0120   -0.6380    0.0000 C   0  0
   12.0120   -1.4630    0.0000 C   0  0
   12.7260   -1.8760    0.0000 C   0  0
   12.7260   -2.7010    0.0000 C   0  0
   13.4410   -3.1130    0.0000 C   0  0
   14.1550   -2.7010    0.0000 C   0  0
   14.8700   -3.1130    0.0000 C   0  0
   15.5840   -2.7010    0.0000 C   0  0
   15.5840   -1.8760    0.0000 O   0  0
   28.4450   -5.1760    0.0000 C   0  0
   28.4450   -4.3510    0.0000 C   0  0
   27.7300   -3.9380    0.0000 C   0  0
   27.7300   -3.1130    0.0000 C   0  0
   27.0160   -2.7010    0.0000 C   0  0
   27.0160   -1.8760    0.0000 C   0  0
   26.3010   -1.4630    0.0000 C   0  0
   25.5870   -1.8760    0.0000 C   0  0
   24.8720   -1.4630    0.0000 C   0  0
   24.1580   -1.8760    0.0000 C   0  0
   24.1580   -2.7010    0.0000 C   0  0
   23.4430   -3.1130    0.0000 C   0  0
   22.7290   -2.7010    0.0000 C   0  0
   22.0140   -3.1130    0.0000 C   0  0
   21.3000   -2.7010    0.0000 C   0  0
   20.5850   -3.1130    0.0000 C   0  0
   19.8710   -2.7010    0.0000 C   0  0
   19.1560   -3.1130    0.0000 C   0  0
   19.1560   -3.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07712

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14397

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.8190   -6.0730    0.0000 C   0  0
   16.8190   -6.8980    0.0000 C   0  0  1  0  0  0
   16.1050   -7.3100    0.0000 C   0  0
   16.1050   -5.6600    0.0000 O   0  0
   15.3900   -6.8980    0.0000 O   0  0
   17.5340   -7.3100    0.0000 O   0  0
   17.5340  -13.0850    0.0000 C   0  0
   17.5340  -12.2600    0.0000 C   0  0
   16.8190  -11.8480    0.0000 C   0  0
   16.8190  -11.0230    0.0000 C   0  0
   16.1050  -10.6100    0.0000 C   0  0
   16.1050   -9.7850    0.0000 C   0  0
   15.3900   -9.3730    0.0000 C   0  0
   14.6760   -9.7850    0.0000 C   0  0
   14.6760  -10.6100    0.0000 C   0  0
   13.9620  -11.0230    0.0000 C   0  0
   13.2470  -10.6100    0.0000 C   0  0
   12.5330  -11.0230    0.0000 C   0  0
   11.8180  -10.6100    0.0000 C   0  0
   11.8180   -9.7850    0.0000 C   0  0
   11.1040   -9.3730    0.0000 C   0  0
   11.1040   -8.5480    0.0000 C   0  0
   11.8180   -8.1350    0.0000 C   0  0
   11.8180   -7.3100    0.0000 C   0  0
   12.5330   -6.8980    0.0000 C   0  0
   13.2470   -7.3100    0.0000 C   0  0
   13.9620   -6.8980    0.0000 C   0  0
   14.6760   -7.3100    0.0000 C   0  0
   14.6760   -8.1350    0.0000 O   0  0
   19.6770   -6.0730    0.0000 C   0  0
   20.3920   -5.6600    0.0000 C   0  0
   20.3920   -4.8350    0.0000 C   0  0
   21.1060   -4.4230    0.0000 C   0  0
   21.1060   -3.5980    0.0000 C   0  0
   21.8210   -3.1850    0.0000 C   0  0
   22.5350   -3.5980    0.0000 C   0  0
   22.5350   -4.4230    0.0000 C   0  0
   23.2500   -4.8350    0.0000 C   0  0
   23.2500   -5.6600    0.0000 C   0  0
   22.5350   -6.0730    0.0000 C   0  0
   22.5350   -6.8980    0.0000 C   0  0
   21.8210   -7.3100    0.0000 C   0  0
   21.1060   -6.8980    0.0000 C   0  0
   20.3920   -7.3100    0.0000 C   0  0
   19.6770   -6.8980    0.0000 C   0  0
   18.9630   -7.3100    0.0000 C   0  0
   18.2480   -6.8980    0.0000 C   0  0
   18.2480   -6.0730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07713

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14398

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.2480   -3.7280    0.0000 C   0  0
   17.2480   -2.9030    0.0000 C   0  0  1  0  0  0
   16.5330   -2.4900    0.0000 C   0  0
   16.5330   -4.1400    0.0000 O   0  0
   15.8190   -2.9030    0.0000 O   0  0
   17.9620   -2.4900    0.0000 O   0  0
    7.9600   -4.1400    0.0000 C   0  0
    8.6740   -3.7280    0.0000 C   0  0
    8.6740   -2.9030    0.0000 C   0  0
    9.3880   -2.4900    0.0000 C   0  0
    9.3880   -1.6650    0.0000 C   0  0
    8.6740   -1.2530    0.0000 C   0  0
    8.6740   -0.4280    0.0000 C   0  0
    9.3880   -0.0150    0.0000 C   0  0
    9.3880    0.8100    0.0000 C   0  0
   10.1030    1.2220    0.0000 C   0  0
   10.8180    0.8100    0.0000 C   0  0
   11.5320    1.2220    0.0000 C   0  0
   12.2460    0.8100    0.0000 C   0  0
   12.2460   -0.0150    0.0000 C   0  0
   11.5320   -0.4280    0.0000 C   0  0
   11.5320   -1.2530    0.0000 C   0  0
   12.2460   -1.6650    0.0000 C   0  0
   12.2460   -2.4900    0.0000 C   0  0
   12.9610   -2.9030    0.0000 C   0  0
   13.6750   -2.4900    0.0000 C   0  0
   14.3900   -2.9030    0.0000 C   0  0
   15.1040   -2.4900    0.0000 C   0  0
   15.1040   -1.6650    0.0000 O   0  0
   22.9640    1.2220    0.0000 C   0  0
   23.6780    0.8100    0.0000 C   0  0
   24.3920    1.2220    0.0000 C   0  0
   25.1070    0.8100    0.0000 C   0  0
   25.1070   -0.0150    0.0000 C   0  0
   25.8210   -0.4280    0.0000 C   0  0
   25.8210   -1.2530    0.0000 C   0  0
   25.1070   -1.6650    0.0000 C   0  0
   25.1070   -2.4900    0.0000 C   0  0
   24.3920   -2.9030    0.0000 C   0  0
   23.6780   -2.4900    0.0000 C   0  0
   22.9640   -2.9030    0.0000 C   0  0
   22.2490   -2.4900    0.0000 C   0  0
   21.5340   -2.9030    0.0000 C   0  0
   20.8200   -2.4900    0.0000 C   0  0
   20.1060   -2.9030    0.0000 C   0  0
   19.3910   -2.4900    0.0000 C   0  0
   18.6770   -2.9030    0.0000 C   0  0
   18.6770   -3.7280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07714

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14399

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.8190   -5.9480    0.0000 C   0  0
   16.8190   -6.7730    0.0000 C   0  0  1  0  0  0
   16.1050   -7.1850    0.0000 C   0  0
   16.1050   -5.5350    0.0000 O   0  0
   15.3900   -6.7730    0.0000 O   0  0
   17.5340   -7.1850    0.0000 O   0  0
   17.5340  -12.9600    0.0000 C   0  0
   17.5340  -12.1350    0.0000 C   0  0
   16.8190  -11.7230    0.0000 C   0  0
   16.8190  -10.8980    0.0000 C   0  0
   16.1050  -10.4850    0.0000 C   0  0
   16.1050   -9.6600    0.0000 C   0  0
   15.3900   -9.2480    0.0000 C   0  0
   14.6760   -9.6600    0.0000 C   0  0
   14.6760  -10.4850    0.0000 C   0  0
   13.9620  -10.8980    0.0000 C   0  0
   13.2470  -10.4850    0.0000 C   0  0
   12.5330  -10.8980    0.0000 C   0  0
   11.8180  -10.4850    0.0000 C   0  0
   11.8180   -9.6600    0.0000 C   0  0
   11.1040   -9.2480    0.0000 C   0  0
   11.1040   -8.4230    0.0000 C   0  0
   11.8180   -8.0100    0.0000 C   0  0
   11.8180   -7.1850    0.0000 C   0  0
   12.5330   -6.7730    0.0000 C   0  0
   13.2470   -7.1850    0.0000 C   0  0
   13.9620   -6.7730    0.0000 C   0  0
   14.6760   -7.1850    0.0000 C   0  0
   14.6760   -8.0100    0.0000 O   0  0
   18.9630   -4.7100    0.0000 C   0  0
   19.6770   -4.2980    0.0000 C   0  0
   19.6770   -3.4730    0.0000 C   0  0
   20.3920   -3.0600    0.0000 C   0  0
   21.1060   -3.4730    0.0000 C   0  0
   21.8210   -3.0600    0.0000 C   0  0
   22.5350   -3.4730    0.0000 C   0  0
   22.5350   -4.2980    0.0000 C   0  0
   23.2500   -4.7100    0.0000 C   0  0
   23.2500   -5.5350    0.0000 C   0  0
   22.5350   -5.9480    0.0000 C   0  0
   22.5350   -6.7730    0.0000 C   0  0
   21.8210   -7.1850    0.0000 C   0  0
   21.1060   -6.7730    0.0000 C   0  0
   20.3920   -7.1850    0.0000 C   0  0
   19.6770   -6.7730    0.0000 C   0  0
   18.9630   -7.1850    0.0000 C   0  0
   18.2480   -6.7730    0.0000 C   0  0
   18.2480   -5.9480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07715

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14400

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.5660   -6.2700    0.0000 C   0  0
   16.5660   -7.0950    0.0000 C   0  0  1  0  0  0
   15.8520   -7.5080    0.0000 C   0  0
   15.8520   -5.8580    0.0000 O   0  0
   15.1380   -7.0950    0.0000 O   0  0
   17.2810   -7.5080    0.0000 O   0  0
    5.8490   -8.3330    0.0000 C   0  0
    6.5640   -8.7450    0.0000 C   0  0
    7.2780   -8.3330    0.0000 C   0  0
    7.9930   -8.7450    0.0000 C   0  0
    8.7070   -8.3330    0.0000 C   0  0
    9.4220   -8.7450    0.0000 C   0  0
    9.4220   -9.5700    0.0000 C   0  0
    8.7070   -9.9830    0.0000 C   0  0
    8.7070  -10.8080    0.0000 C   0  0
    9.4220  -11.2200    0.0000 C   0  0
   10.1360  -10.8080    0.0000 C   0  0
   10.8510  -11.2200    0.0000 C   0  0
   11.5650  -10.8080    0.0000 C   0  0
   11.5650   -9.9830    0.0000 C   0  0
   10.8510   -9.5700    0.0000 C   0  0
   10.8510   -8.7450    0.0000 C   0  0
   11.5650   -8.3330    0.0000 C   0  0
   11.5650   -7.5080    0.0000 C   0  0
   12.2800   -7.0950    0.0000 C   0  0
   12.9940   -7.5080    0.0000 C   0  0
   13.7090   -7.0950    0.0000 C   0  0
   14.4230   -7.5080    0.0000 C   0  0
   14.4230   -8.3330    0.0000 O   0  0
   31.5700   -7.5080    0.0000 C   0  0
   30.8560   -7.0950    0.0000 C   0  0
   30.1410   -7.5080    0.0000 C   0  0
   29.4270   -7.0950    0.0000 C   0  0
   28.7120   -7.5080    0.0000 C   0  0
   27.9980   -7.0950    0.0000 C   0  0
   27.2840   -7.5080    0.0000 C   0  0
   26.5690   -7.0950    0.0000 C   0  0
   25.8550   -7.5080    0.0000 C   0  0
   25.1400   -7.0950    0.0000 C   0  0
   24.4260   -7.5080    0.0000 C   0  0
   23.7110   -7.0950    0.0000 C   0  0
   22.9970   -7.5080    0.0000 C   0  0
   22.2820   -7.0950    0.0000 C   0  0
   21.5680   -7.5080    0.0000 C   0  0
   20.8530   -7.0950    0.0000 C   0  0
   20.1390   -7.5080    0.0000 C   0  0
   19.4240   -7.0950    0.0000 C   0  0
   18.7100   -7.5080    0.0000 C   0  0
   17.9950   -7.0950    0.0000 C   0  0
   17.9950   -6.2700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:0/0:0)

> <Source_Id>
HMDB07716

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14401

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   18.9310   -2.4010    0.0000 C   0  0
   18.9310   -1.5760    0.0000 C   0  0  1  0  0  0
   18.2160   -1.1640    0.0000 C   0  0
   18.2160   -2.8140    0.0000 O   0  0
   17.5020   -1.5760    0.0000 O   0  0
   19.6450   -1.1640    0.0000 O   0  0
   16.7880    4.6120    0.0000 C   0  0
   16.7880    3.7860    0.0000 C   0  0
   17.5020    3.3740    0.0000 C   0  0
   17.5020    2.5490    0.0000 C   0  0
   18.2160    2.1360    0.0000 C   0  0
   18.2160    1.3120    0.0000 C   0  0
   17.5020    0.8990    0.0000 C   0  0
   16.7880    1.3120    0.0000 C   0  0
   16.0730    0.8990    0.0000 C   0  0
   15.3590    1.3120    0.0000 C   0  0
   15.3590    2.1360    0.0000 C   0  0
   14.6440    2.5490    0.0000 C   0  0
   13.9300    2.1360    0.0000 C   0  0
   13.9300    1.3120    0.0000 C   0  0
   13.2150    0.8990    0.0000 C   0  0
   13.2150    0.0740    0.0000 C   0  0
   13.9300   -0.3380    0.0000 C   0  0
   13.9300   -1.1640    0.0000 C   0  0
   14.6440   -1.5760    0.0000 C   0  0
   15.3590   -1.1640    0.0000 C   0  0
   16.0730   -1.5760    0.0000 C   0  0
   16.7880   -1.1640    0.0000 C   0  0
   16.7880   -0.3380    0.0000 O   0  0
   33.2200    0.0740    0.0000 C   0  0
   32.5060   -0.3380    0.0000 C   0  0
   31.7910    0.0740    0.0000 C   0  0
   31.0770   -0.3380    0.0000 C   0  0
   30.3620    0.0740    0.0000 C   0  0
   29.6480   -0.3380    0.0000 C   0  0
   28.9340    0.0740    0.0000 C   0  0
   28.2190   -0.3380    0.0000 C   0  0
   28.2190   -1.1640    0.0000 C   0  0
   27.5050   -1.5760    0.0000 C   0  0
   26.7900   -1.1640    0.0000 C   0  0
   26.0760   -1.5760    0.0000 C   0  0
   25.3610   -1.1640    0.0000 C   0  0
   24.6470   -1.5760    0.0000 C   0  0
   23.9320   -1.1640    0.0000 C   0  0
   23.2180   -1.5760    0.0000 C   0  0
   22.5030   -1.1640    0.0000 C   0  0
   21.7890   -1.5760    0.0000 C   0  0
   21.0740   -1.1640    0.0000 C   0  0
   20.3600   -1.5760    0.0000 C   0  0
   20.3600   -2.4010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07717

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14402

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.8880   -2.5830    0.0000 C   0  0
   17.8880   -1.7580    0.0000 C   0  0  1  0  0  0
   17.1730   -1.3460    0.0000 C   0  0
   17.1730   -2.9960    0.0000 O   0  0
   16.4590   -1.7580    0.0000 O   0  0
   18.6020   -1.3460    0.0000 O   0  0
   11.4570    1.9540    0.0000 C   0  0
   12.1720    2.3670    0.0000 C   0  0
   12.1720    3.1920    0.0000 C   0  0
   12.8860    3.6040    0.0000 C   0  0
   12.8860    4.4290    0.0000 C   0  0
   13.6010    4.8420    0.0000 C   0  0
   14.3150    4.4290    0.0000 C   0  0
   14.3150    3.6040    0.0000 C   0  0
   15.0300    3.1920    0.0000 C   0  0
   15.0300    2.3670    0.0000 C   0  0
   14.3150    1.9540    0.0000 C   0  0
   14.3150    1.1290    0.0000 C   0  0
   13.6010    0.7170    0.0000 C   0  0
   12.8860    1.1290    0.0000 C   0  0
   12.1720    0.7170    0.0000 C   0  0
   12.1720   -0.1080    0.0000 C   0  0
   12.8860   -0.5210    0.0000 C   0  0
   12.8860   -1.3460    0.0000 C   0  0
   13.6010   -1.7580    0.0000 C   0  0
   14.3150   -1.3460    0.0000 C   0  0
   15.0300   -1.7580    0.0000 C   0  0
   15.7440   -1.3460    0.0000 C   0  0
   15.7440   -0.5210    0.0000 O   0  0
   24.3180    1.1290    0.0000 C   0  0
   25.0320    0.7170    0.0000 C   0  0
   25.7470    1.1290    0.0000 C   0  0
   26.4610    0.7170    0.0000 C   0  0
   27.1760    1.1290    0.0000 C   0  0
   27.8900    0.7170    0.0000 C   0  0
   27.8900   -0.1080    0.0000 C   0  0
   27.1760   -0.5210    0.0000 C   0  0
   27.1760   -1.3460    0.0000 C   0  0
   26.4610   -1.7580    0.0000 C   0  0
   25.7470   -1.3460    0.0000 C   0  0
   25.0320   -1.7580    0.0000 C   0  0
   24.3180   -1.3460    0.0000 C   0  0
   23.6030   -1.7580    0.0000 C   0  0
   22.8890   -1.3460    0.0000 C   0  0
   22.1740   -1.7580    0.0000 C   0  0
   21.4600   -1.3460    0.0000 C   0  0
   20.7450   -1.7580    0.0000 C   0  0
   20.0310   -1.3460    0.0000 C   0  0
   19.3160   -1.7580    0.0000 C   0  0
   19.3160   -2.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07718

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14403

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.3590   -2.5210    0.0000 C   0  0
   16.3590   -1.6960    0.0000 C   0  0  1  0  0  0
   15.6440   -1.2840    0.0000 C   0  0
   15.6440   -2.9340    0.0000 O   0  0
   14.9300   -1.6960    0.0000 O   0  0
   17.0730   -1.2840    0.0000 O   0  0
    9.9290    2.0160    0.0000 C   0  0
   10.6430    2.4290    0.0000 C   0  0
   10.6430    3.2540    0.0000 C   0  0
   11.3580    3.6660    0.0000 C   0  0
   11.3580    4.4910    0.0000 C   0  0
   12.0720    4.9040    0.0000 C   0  0
   12.7860    4.4910    0.0000 C   0  0
   12.7860    3.6660    0.0000 C   0  0
   13.5010    3.2540    0.0000 C   0  0
   13.5010    2.4290    0.0000 C   0  0
   12.7860    2.0160    0.0000 C   0  0
   12.7860    1.1910    0.0000 C   0  0
   12.0720    0.7790    0.0000 C   0  0
   11.3580    1.1910    0.0000 C   0  0
   10.6430    0.7790    0.0000 C   0  0
   10.6430   -0.0460    0.0000 C   0  0
   11.3580   -0.4590    0.0000 C   0  0
   11.3580   -1.2840    0.0000 C   0  0
   12.0720   -1.6960    0.0000 C   0  0
   12.7860   -1.2840    0.0000 C   0  0
   13.5010   -1.6960    0.0000 C   0  0
   14.2160   -1.2840    0.0000 C   0  0
   14.2160   -0.4590    0.0000 O   0  0
   17.0730    6.1410    0.0000 C   0  0
   17.7880    5.7290    0.0000 C   0  0
   17.7880    4.9040    0.0000 C   0  0
   18.5020    4.4910    0.0000 C   0  0
   18.5020    3.6660    0.0000 C   0  0
   19.2170    3.2540    0.0000 C   0  0
   19.2170    2.4290    0.0000 C   0  0
   19.9310    2.0160    0.0000 C   0  0
   20.6460    2.4290    0.0000 C   0  0
   21.3600    2.0160    0.0000 C   0  0
   21.3600    1.1910    0.0000 C   0  0
   22.0750    0.7790    0.0000 C   0  0
   22.0750   -0.0460    0.0000 C   0  0
   21.3600   -0.4590    0.0000 C   0  0
   21.3600   -1.2840    0.0000 C   0  0
   20.6460   -1.6960    0.0000 C   0  0
   19.9310   -1.2840    0.0000 C   0  0
   19.2170   -1.6960    0.0000 C   0  0
   18.5020   -1.2840    0.0000 C   0  0
   17.7880   -1.6960    0.0000 C   0  0
   17.7880   -2.5210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07719

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14404

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.0280   -6.3600    0.0000 C   0  0
   17.0280   -7.1850    0.0000 C   0  0  1  0  0  0
   16.3130   -7.5980    0.0000 C   0  0
   16.3130   -5.9480    0.0000 O   0  0
   15.5990   -7.1850    0.0000 O   0  0
   17.7420   -7.5980    0.0000 O   0  0
   17.7420  -13.3730    0.0000 C   0  0
   17.7420  -12.5480    0.0000 C   0  0
   17.0280  -12.1350    0.0000 C   0  0
   17.0280  -11.3100    0.0000 C   0  0
   16.3130  -10.8980    0.0000 C   0  0
   16.3130  -10.0730    0.0000 C   0  0
   15.5990   -9.6600    0.0000 C   0  0
   14.8840  -10.0730    0.0000 C   0  0
   14.8840  -10.8980    0.0000 C   0  0
   14.1700  -11.3100    0.0000 C   0  0
   13.4550  -10.8980    0.0000 C   0  0
   12.7410  -11.3100    0.0000 C   0  0
   12.0260  -10.8980    0.0000 C   0  0
   12.0260  -10.0730    0.0000 C   0  0
   11.3120   -9.6600    0.0000 C   0  0
   11.3120   -8.8350    0.0000 C   0  0
   12.0260   -8.4230    0.0000 C   0  0
   12.0260   -7.5980    0.0000 C   0  0
   12.7410   -7.1850    0.0000 C   0  0
   13.4550   -7.5980    0.0000 C   0  0
   14.1700   -7.1850    0.0000 C   0  0
   14.8840   -7.5980    0.0000 C   0  0
   14.8840   -8.4230    0.0000 O   0  0
   21.3140   -6.3600    0.0000 C   0  0
   22.0290   -5.9480    0.0000 C   0  0
   22.0290   -5.1230    0.0000 C   0  0
   22.7430   -4.7100    0.0000 C   0  0
   22.7430   -3.8850    0.0000 C   0  0
   23.4580   -3.4730    0.0000 C   0  0
   24.1720   -3.8850    0.0000 C   0  0
   24.1720   -4.7100    0.0000 C   0  0
   24.8870   -5.1230    0.0000 C   0  0
   24.8870   -5.9480    0.0000 C   0  0
   24.1720   -6.3600    0.0000 C   0  0
   24.1720   -7.1850    0.0000 C   0  0
   23.4580   -7.5980    0.0000 C   0  0
   22.7430   -7.1850    0.0000 C   0  0
   22.0290   -7.5980    0.0000 C   0  0
   21.3140   -7.1850    0.0000 C   0  0
   20.6000   -7.5980    0.0000 C   0  0
   19.8850   -7.1850    0.0000 C   0  0
   19.1710   -7.5980    0.0000 C   0  0
   18.4560   -7.1850    0.0000 C   0  0
   18.4560   -6.3600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07720

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14405

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.7230   -2.8710    0.0000 C   0  0
   16.7230   -2.0460    0.0000 C   0  0  1  0  0  0
   16.0080   -1.6340    0.0000 C   0  0
   16.0080   -3.2840    0.0000 O   0  0
   15.2940   -2.0460    0.0000 O   0  0
   17.4370   -1.6340    0.0000 O   0  0
   10.2930    1.6660    0.0000 C   0  0
   11.0070    2.0790    0.0000 C   0  0
   11.0070    2.9040    0.0000 C   0  0
   11.7220    3.3160    0.0000 C   0  0
   11.7220    4.1410    0.0000 C   0  0
   12.4360    4.5540    0.0000 C   0  0
   13.1500    4.1410    0.0000 C   0  0
   13.1500    3.3160    0.0000 C   0  0
   13.8650    2.9040    0.0000 C   0  0
   13.8650    2.0790    0.0000 C   0  0
   13.1500    1.6660    0.0000 C   0  0
   13.1500    0.8410    0.0000 C   0  0
   12.4360    0.4290    0.0000 C   0  0
   11.7220    0.8410    0.0000 C   0  0
   11.0070    0.4290    0.0000 C   0  0
   11.0070   -0.3960    0.0000 C   0  0
   11.7220   -0.8090    0.0000 C   0  0
   11.7220   -1.6340    0.0000 C   0  0
   12.4360   -2.0460    0.0000 C   0  0
   13.1500   -1.6340    0.0000 C   0  0
   13.8650   -2.0460    0.0000 C   0  0
   14.5790   -1.6340    0.0000 C   0  0
   14.5790   -0.8090    0.0000 O   0  0
   21.0100   -0.3960    0.0000 C   0  0
   20.2950   -0.8090    0.0000 C   0  0
   19.5810   -0.3960    0.0000 C   0  0
   19.5810    0.4290    0.0000 C   0  0
   18.8660    0.8410    0.0000 C   0  0
   18.8660    1.6660    0.0000 C   0  0
   19.5810    2.0790    0.0000 C   0  0
   20.2950    1.6660    0.0000 C   0  0
   21.0100    2.0790    0.0000 C   0  0
   21.7240    1.6660    0.0000 C   0  0
   21.7240    0.8410    0.0000 C   0  0
   22.4390    0.4290    0.0000 C   0  0
   22.4390   -0.3960    0.0000 C   0  0
   21.7240   -0.8090    0.0000 C   0  0
   21.7240   -1.6340    0.0000 C   0  0
   21.0100   -2.0460    0.0000 C   0  0
   20.2950   -1.6340    0.0000 C   0  0
   19.5810   -2.0460    0.0000 C   0  0
   18.8660   -1.6340    0.0000 C   0  0
   18.1520   -2.0460    0.0000 C   0  0
   18.1520   -2.8710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07721

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14406

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.0280   -6.2400    0.0000 C   0  0
   17.0280   -7.0650    0.0000 C   0  0  1  0  0  0
   16.3130   -7.4780    0.0000 C   0  0
   16.3130   -5.8280    0.0000 O   0  0
   15.5990   -7.0650    0.0000 O   0  0
   17.7420   -7.4780    0.0000 O   0  0
   17.7420  -13.2530    0.0000 C   0  0
   17.7420  -12.4280    0.0000 C   0  0
   17.0280  -12.0150    0.0000 C   0  0
   17.0280  -11.1900    0.0000 C   0  0
   16.3130  -10.7780    0.0000 C   0  0
   16.3130   -9.9530    0.0000 C   0  0
   15.5990   -9.5400    0.0000 C   0  0
   14.8840   -9.9530    0.0000 C   0  0
   14.8840  -10.7780    0.0000 C   0  0
   14.1700  -11.1900    0.0000 C   0  0
   13.4550  -10.7780    0.0000 C   0  0
   12.7410  -11.1900    0.0000 C   0  0
   12.0260  -10.7780    0.0000 C   0  0
   12.0260   -9.9530    0.0000 C   0  0
   11.3120   -9.5400    0.0000 C   0  0
   11.3120   -8.7150    0.0000 C   0  0
   12.0260   -8.3030    0.0000 C   0  0
   12.0260   -7.4780    0.0000 C   0  0
   12.7410   -7.0650    0.0000 C   0  0
   13.4550   -7.4780    0.0000 C   0  0
   14.1700   -7.0650    0.0000 C   0  0
   14.8840   -7.4780    0.0000 C   0  0
   14.8840   -8.3030    0.0000 O   0  0
   20.6000   -5.0030    0.0000 C   0  0
   21.3140   -4.5900    0.0000 C   0  0
   21.3140   -3.7650    0.0000 C   0  0
   22.0290   -3.3530    0.0000 C   0  0
   22.7430   -3.7650    0.0000 C   0  0
   23.4580   -3.3530    0.0000 C   0  0
   24.1720   -3.7650    0.0000 C   0  0
   24.1720   -4.5900    0.0000 C   0  0
   24.8870   -5.0030    0.0000 C   0  0
   24.8870   -5.8280    0.0000 C   0  0
   24.1720   -6.2400    0.0000 C   0  0
   24.1720   -7.0650    0.0000 C   0  0
   23.4580   -7.4780    0.0000 C   0  0
   22.7430   -7.0650    0.0000 C   0  0
   22.0290   -7.4780    0.0000 C   0  0
   21.3140   -7.0650    0.0000 C   0  0
   20.6000   -7.4780    0.0000 C   0  0
   19.8850   -7.0650    0.0000 C   0  0
   19.1710   -7.4780    0.0000 C   0  0
   18.4560   -7.0650    0.0000 C   0  0
   18.4560   -6.2400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07722

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14407

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.6260   -2.9360    0.0000 C   0  0
   16.6260   -2.1100    0.0000 C   0  0  1  0  0  0
   15.9110   -1.6980    0.0000 C   0  0
   15.9110   -3.3480    0.0000 O   0  0
   15.1970   -2.1100    0.0000 O   0  0
   17.3400   -1.6980    0.0000 O   0  0
   10.1960    1.6020    0.0000 C   0  0
   10.9100    2.0140    0.0000 C   0  0
   10.9100    2.8400    0.0000 C   0  0
   11.6240    3.2520    0.0000 C   0  0
   11.6240    4.0770    0.0000 C   0  0
   12.3390    4.4900    0.0000 C   0  0
   13.0530    4.0770    0.0000 C   0  0
   13.0530    3.2520    0.0000 C   0  0
   13.7680    2.8400    0.0000 C   0  0
   13.7680    2.0140    0.0000 C   0  0
   13.0530    1.6020    0.0000 C   0  0
   13.0530    0.7770    0.0000 C   0  0
   12.3390    0.3640    0.0000 C   0  0
   11.6240    0.7770    0.0000 C   0  0
   10.9100    0.3640    0.0000 C   0  0
   10.9100   -0.4600    0.0000 C   0  0
   11.6240   -0.8730    0.0000 C   0  0
   11.6240   -1.6980    0.0000 C   0  0
   12.3390   -2.1100    0.0000 C   0  0
   13.0530   -1.6980    0.0000 C   0  0
   13.7680   -2.1100    0.0000 C   0  0
   14.4820   -1.6980    0.0000 C   0  0
   14.4820   -0.8730    0.0000 O   0  0
   19.4840   -0.4600    0.0000 C   0  0
   18.7690   -0.8730    0.0000 C   0  0
   18.0550   -0.4600    0.0000 C   0  0
   18.0550    0.3640    0.0000 C   0  0
   18.7690    0.7770    0.0000 C   0  0
   18.7690    1.6020    0.0000 C   0  0
   19.4840    2.0140    0.0000 C   0  0
   20.1980    1.6020    0.0000 C   0  0
   20.9130    2.0140    0.0000 C   0  0
   21.6270    1.6020    0.0000 C   0  0
   21.6270    0.7770    0.0000 C   0  0
   22.3420    0.3640    0.0000 C   0  0
   22.3420   -0.4600    0.0000 C   0  0
   21.6270   -0.8730    0.0000 C   0  0
   21.6270   -1.6980    0.0000 C   0  0
   20.9130   -2.1100    0.0000 C   0  0
   20.1980   -1.6980    0.0000 C   0  0
   19.4840   -2.1100    0.0000 C   0  0
   18.7690   -1.6980    0.0000 C   0  0
   18.0550   -2.1100    0.0000 C   0  0
   18.0550   -2.9360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07723

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14408

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.7690   -6.5660    0.0000 C   0  0
   16.7690   -7.3920    0.0000 C   0  0  1  0  0  0
   16.0540   -7.8040    0.0000 C   0  0
   16.0540   -6.1540    0.0000 O   0  0
   15.3400   -7.3920    0.0000 O   0  0
   17.4840   -7.8040    0.0000 O   0  0
    6.0520   -8.6290    0.0000 C   0  0
    6.7660   -9.0420    0.0000 C   0  0
    7.4810   -8.6290    0.0000 C   0  0
    8.1950   -9.0420    0.0000 C   0  0
    8.9100   -8.6290    0.0000 C   0  0
    9.6240   -9.0420    0.0000 C   0  0
    9.6240   -9.8660    0.0000 C   0  0
    8.9100  -10.2790    0.0000 C   0  0
    8.9100  -11.1040    0.0000 C   0  0
    9.6240  -11.5160    0.0000 C   0  0
   10.3390  -11.1040    0.0000 C   0  0
   11.0530  -11.5160    0.0000 C   0  0
   11.7680  -11.1040    0.0000 C   0  0
   11.7680  -10.2790    0.0000 C   0  0
   11.0530   -9.8660    0.0000 C   0  0
   11.0530   -9.0420    0.0000 C   0  0
   11.7680   -8.6290    0.0000 C   0  0
   11.7680   -7.8040    0.0000 C   0  0
   12.4820   -7.3920    0.0000 C   0  0
   13.1970   -7.8040    0.0000 C   0  0
   13.9110   -7.3920    0.0000 C   0  0
   14.6260   -7.8040    0.0000 C   0  0
   14.6260   -8.6290    0.0000 O   0  0
   33.2020   -7.8040    0.0000 C   0  0
   32.4870   -7.3920    0.0000 C   0  0
   31.7730   -7.8040    0.0000 C   0  0
   31.0580   -7.3920    0.0000 C   0  0
   30.3440   -7.8040    0.0000 C   0  0
   29.6300   -7.3920    0.0000 C   0  0
   28.9150   -7.8040    0.0000 C   0  0
   28.2000   -7.3920    0.0000 C   0  0
   27.4860   -7.8040    0.0000 C   0  0
   26.7720   -7.3920    0.0000 C   0  0
   26.0570   -7.8040    0.0000 C   0  0
   25.3430   -7.3920    0.0000 C   0  0
   24.6280   -7.8040    0.0000 C   0  0
   23.9140   -7.3920    0.0000 C   0  0
   23.1990   -7.8040    0.0000 C   0  0
   22.4850   -7.3920    0.0000 C   0  0
   21.7700   -7.8040    0.0000 C   0  0
   21.0560   -7.3920    0.0000 C   0  0
   20.3410   -7.8040    0.0000 C   0  0
   19.6270   -7.3920    0.0000 C   0  0
   18.9120   -7.8040    0.0000 C   0  0
   18.1980   -7.3920    0.0000 C   0  0
   18.1980   -6.5660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:0/0:0)

> <Source_Id>
HMDB07724

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14409

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   19.1020   -2.1930    0.0000 C   0  0
   19.1020   -1.3680    0.0000 C   0  0  1  0  0  0
   18.3880   -0.9560    0.0000 C   0  0
   18.3880   -2.6060    0.0000 O   0  0
   17.6730   -1.3680    0.0000 O   0  0
   19.8170   -0.9560    0.0000 O   0  0
   16.9590    4.8190    0.0000 C   0  0
   16.9590    3.9940    0.0000 C   0  0
   17.6730    3.5820    0.0000 C   0  0
   17.6730    2.7570    0.0000 C   0  0
   18.3880    2.3440    0.0000 C   0  0
   18.3880    1.5190    0.0000 C   0  0
   17.6730    1.1070    0.0000 C   0  0
   16.9590    1.5190    0.0000 C   0  0
   16.2440    1.1070    0.0000 C   0  0
   15.5300    1.5190    0.0000 C   0  0
   15.5300    2.3440    0.0000 C   0  0
   14.8160    2.7570    0.0000 C   0  0
   14.1010    2.3440    0.0000 C   0  0
   14.1010    1.5190    0.0000 C   0  0
   13.3870    1.1070    0.0000 C   0  0
   13.3870    0.2820    0.0000 C   0  0
   14.1010   -0.1310    0.0000 C   0  0
   14.1010   -0.9560    0.0000 C   0  0
   14.8160   -1.3680    0.0000 C   0  0
   15.5300   -0.9560    0.0000 C   0  0
   16.2440   -1.3680    0.0000 C   0  0
   16.9590   -0.9560    0.0000 C   0  0
   16.9590   -0.1310    0.0000 O   0  0
   34.8210    0.2820    0.0000 C   0  0
   34.1060   -0.1310    0.0000 C   0  0
   33.3920    0.2820    0.0000 C   0  0
   32.6770   -0.1310    0.0000 C   0  0
   31.9630    0.2820    0.0000 C   0  0
   31.2480   -0.1310    0.0000 C   0  0
   30.5340    0.2820    0.0000 C   0  0
   29.8190   -0.1310    0.0000 C   0  0
   29.8190   -0.9560    0.0000 C   0  0
   29.1050   -1.3680    0.0000 C   0  0
   28.3900   -0.9560    0.0000 C   0  0
   27.6760   -1.3680    0.0000 C   0  0
   26.9620   -0.9560    0.0000 C   0  0
   26.2470   -1.3680    0.0000 C   0  0
   25.5330   -0.9560    0.0000 C   0  0
   24.8180   -1.3680    0.0000 C   0  0
   24.1040   -0.9560    0.0000 C   0  0
   23.3890   -1.3680    0.0000 C   0  0
   22.6750   -0.9560    0.0000 C   0  0
   21.9600   -1.3680    0.0000 C   0  0
   21.2460   -0.9560    0.0000 C   0  0
   20.5310   -1.3680    0.0000 C   0  0
   20.5310   -2.1930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07725

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14410

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   18.0980   -2.3680    0.0000 C   0  0
   18.0980   -1.5430    0.0000 C   0  0  1  0  0  0
   17.3840   -1.1310    0.0000 C   0  0
   17.3840   -2.7810    0.0000 O   0  0
   16.6690   -1.5430    0.0000 O   0  0
   18.8130   -1.1310    0.0000 O   0  0
   11.6680    2.1690    0.0000 C   0  0
   12.3820    2.5820    0.0000 C   0  0
   12.3820    3.4070    0.0000 C   0  0
   13.0970    3.8190    0.0000 C   0  0
   13.0970    4.6440    0.0000 C   0  0
   13.8120    5.0570    0.0000 C   0  0
   14.5260    4.6440    0.0000 C   0  0
   14.5260    3.8190    0.0000 C   0  0
   15.2400    3.4070    0.0000 C   0  0
   15.2400    2.5820    0.0000 C   0  0
   14.5260    2.1690    0.0000 C   0  0
   14.5260    1.3440    0.0000 C   0  0
   13.8120    0.9320    0.0000 C   0  0
   13.0970    1.3440    0.0000 C   0  0
   12.3820    0.9320    0.0000 C   0  0
   12.3820    0.1070    0.0000 C   0  0
   13.0970   -0.3060    0.0000 C   0  0
   13.0970   -1.1310    0.0000 C   0  0
   13.8120   -1.5430    0.0000 C   0  0
   14.5260   -1.1310    0.0000 C   0  0
   15.2400   -1.5430    0.0000 C   0  0
   15.9550   -1.1310    0.0000 C   0  0
   15.9550   -0.3060    0.0000 O   0  0
   25.9580    1.3440    0.0000 C   0  0
   26.6720    0.9320    0.0000 C   0  0
   27.3860    1.3440    0.0000 C   0  0
   28.1010    0.9320    0.0000 C   0  0
   28.8150    1.3440    0.0000 C   0  0
   29.5300    0.9320    0.0000 C   0  0
   29.5300    0.1070    0.0000 C   0  0
   28.8150   -0.3060    0.0000 C   0  0
   28.8150   -1.1310    0.0000 C   0  0
   28.1010   -1.5430    0.0000 C   0  0
   27.3860   -1.1310    0.0000 C   0  0
   26.6720   -1.5430    0.0000 C   0  0
   25.9580   -1.1310    0.0000 C   0  0
   25.2430   -1.5430    0.0000 C   0  0
   24.5280   -1.1310    0.0000 C   0  0
   23.8140   -1.5430    0.0000 C   0  0
   23.1000   -1.1310    0.0000 C   0  0
   22.3850   -1.5430    0.0000 C   0  0
   21.6710   -1.1310    0.0000 C   0  0
   20.9560   -1.5430    0.0000 C   0  0
   20.2420   -1.1310    0.0000 C   0  0
   19.5270   -1.5430    0.0000 C   0  0
   19.5270   -2.3680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07726

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14411

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.9780   -2.6460    0.0000 C   0  0
   16.9780   -1.8210    0.0000 C   0  0  1  0  0  0
   16.2630   -1.4080    0.0000 C   0  0
   16.2630   -3.0580    0.0000 O   0  0
   15.5490   -1.8210    0.0000 O   0  0
   17.6920   -1.4080    0.0000 O   0  0
   10.5470    1.8920    0.0000 C   0  0
   11.2620    2.3040    0.0000 C   0  0
   11.2620    3.1290    0.0000 C   0  0
   11.9760    3.5420    0.0000 C   0  0
   11.9760    4.3670    0.0000 C   0  0
   12.6910    4.7790    0.0000 C   0  0
   13.4050    4.3670    0.0000 C   0  0
   13.4050    3.5420    0.0000 C   0  0
   14.1200    3.1290    0.0000 C   0  0
   14.1200    2.3040    0.0000 C   0  0
   13.4050    1.8920    0.0000 C   0  0
   13.4050    1.0670    0.0000 C   0  0
   12.6910    0.6540    0.0000 C   0  0
   11.9760    1.0670    0.0000 C   0  0
   11.2620    0.6540    0.0000 C   0  0
   11.2620   -0.1710    0.0000 C   0  0
   11.9760   -0.5830    0.0000 C   0  0
   11.9760   -1.4080    0.0000 C   0  0
   12.6910   -1.8210    0.0000 C   0  0
   13.4050   -1.4080    0.0000 C   0  0
   14.1200   -1.8210    0.0000 C   0  0
   14.8340   -1.4080    0.0000 C   0  0
   14.8340   -0.5830    0.0000 O   0  0
   22.6930   -0.1710    0.0000 C   0  0
   21.9790   -0.5830    0.0000 C   0  0
   21.2640   -0.1710    0.0000 C   0  0
   21.2640    0.6540    0.0000 C   0  0
   20.5500    1.0670    0.0000 C   0  0
   20.5500    1.8920    0.0000 C   0  0
   21.2640    2.3040    0.0000 C   0  0
   21.9790    1.8920    0.0000 C   0  0
   22.6930    2.3040    0.0000 C   0  0
   23.4080    1.8920    0.0000 C   0  0
   23.4080    1.0670    0.0000 C   0  0
   24.1220    0.6540    0.0000 C   0  0
   24.1220   -0.1710    0.0000 C   0  0
   23.4080   -0.5830    0.0000 C   0  0
   23.4080   -1.4080    0.0000 C   0  0
   22.6930   -1.8210    0.0000 C   0  0
   21.9790   -1.4080    0.0000 C   0  0
   21.2640   -1.8210    0.0000 C   0  0
   20.5500   -1.4080    0.0000 C   0  0
   19.8350   -1.8210    0.0000 C   0  0
   19.1210   -1.4080    0.0000 C   0  0
   18.4060   -1.8210    0.0000 C   0  0
   18.4060   -2.6460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07727

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14412

> <Molecular_Formula>
C47H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.553625

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.9520   -5.2430    0.0000 C   0  0
   15.9520   -6.0680    0.0000 C   0  0  1  0  0  0
   15.2370   -6.4810    0.0000 C   0  0
   15.2370   -4.8310    0.0000 O   0  0
   14.5230   -6.0680    0.0000 O   0  0
   16.6660   -6.4810    0.0000 O   0  0
    8.0930  -12.2560    0.0000 C   0  0
    8.0930  -11.4310    0.0000 C   0  0
    7.3780  -11.0180    0.0000 C   0  0
    7.3780  -10.1930    0.0000 C   0  0
    6.6640   -9.7810    0.0000 C   0  0
    6.6640   -8.9560    0.0000 C   0  0
    7.3780   -8.5430    0.0000 C   0  0
    8.0930   -8.9560    0.0000 C   0  0
    8.0930   -9.7810    0.0000 C   0  0
    8.8070  -10.1930    0.0000 C   0  0
    9.5220   -9.7810    0.0000 C   0  0
   10.2360  -10.1930    0.0000 C   0  0
   10.9500   -9.7810    0.0000 C   0  0
   10.9500   -8.9560    0.0000 C   0  0
   10.2360   -8.5430    0.0000 C   0  0
   10.2360   -7.7180    0.0000 C   0  0
   10.9500   -7.3060    0.0000 C   0  0
   10.9500   -6.4810    0.0000 C   0  0
   11.6650   -6.0680    0.0000 C   0  0
   12.3790   -6.4810    0.0000 C   0  0
   13.0940   -6.0680    0.0000 C   0  0
   13.8080   -6.4810    0.0000 C   0  0
   13.8080   -7.3060    0.0000 O   0  0
   23.0960   -0.2930    0.0000 C   0  0
   23.0960   -1.1180    0.0000 C   0  0
   23.8110   -1.5310    0.0000 C   0  0
   23.8110   -2.3560    0.0000 C   0  0
   24.5250   -2.7680    0.0000 C   0  0
   24.5250   -3.5930    0.0000 C   0  0
   23.8110   -4.0060    0.0000 C   0  0
   23.0960   -3.5930    0.0000 C   0  0
   23.0960   -2.7680    0.0000 C   0  0
   22.3820   -2.3560    0.0000 C   0  0
   21.6680   -2.7680    0.0000 C   0  0
   20.9530   -2.3560    0.0000 C   0  0
   20.2390   -2.7680    0.0000 C   0  0
   20.2390   -3.5930    0.0000 C   0  0
   20.9530   -4.0060    0.0000 C   0  0
   20.9530   -4.8310    0.0000 C   0  0
   20.2390   -5.2430    0.0000 C   0  0
   20.2390   -6.0680    0.0000 C   0  0
   19.5240   -6.4810    0.0000 C   0  0
   18.8100   -6.0680    0.0000 C   0  0
   18.0950   -6.4810    0.0000 C   0  0
   17.3810   -6.0680    0.0000 C   0  0
   17.3810   -5.2430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07728

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14413

> <Molecular_Formula>
C47H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.537975

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.8840   -2.7070    0.0000 C   0  0
   16.8840   -1.8820    0.0000 C   0  0  1  0  0  0
   16.1700   -1.4700    0.0000 C   0  0
   16.1700   -3.1200    0.0000 O   0  0
   15.4550   -1.8820    0.0000 O   0  0
   17.5990   -1.4700    0.0000 O   0  0
   10.4540    1.8300    0.0000 C   0  0
   11.1680    2.2430    0.0000 C   0  0
   11.1680    3.0680    0.0000 C   0  0
   11.8830    3.4800    0.0000 C   0  0
   11.8830    4.3050    0.0000 C   0  0
   12.5970    4.7180    0.0000 C   0  0
   13.3120    4.3050    0.0000 C   0  0
   13.3120    3.4800    0.0000 C   0  0
   14.0260    3.0680    0.0000 C   0  0
   14.0260    2.2430    0.0000 C   0  0
   13.3120    1.8300    0.0000 C   0  0
   13.3120    1.0050    0.0000 C   0  0
   12.5970    0.5930    0.0000 C   0  0
   11.8830    1.0050    0.0000 C   0  0
   11.1680    0.5930    0.0000 C   0  0
   11.1680   -0.2320    0.0000 C   0  0
   11.8830   -0.6450    0.0000 C   0  0
   11.8830   -1.4700    0.0000 C   0  0
   12.5970   -1.8820    0.0000 C   0  0
   13.3120   -1.4700    0.0000 C   0  0
   14.0260   -1.8820    0.0000 C   0  0
   14.7410   -1.4700    0.0000 C   0  0
   14.7410   -0.6450    0.0000 O   0  0
   21.1710   -0.2320    0.0000 C   0  0
   20.4560   -0.6450    0.0000 C   0  0
   19.7420   -0.2320    0.0000 C   0  0
   19.7420    0.5930    0.0000 C   0  0
   20.4560    1.0050    0.0000 C   0  0
   20.4560    1.8300    0.0000 C   0  0
   21.1710    2.2430    0.0000 C   0  0
   21.8860    1.8300    0.0000 C   0  0
   22.6000    2.2430    0.0000 C   0  0
   23.3140    1.8300    0.0000 C   0  0
   23.3140    1.0050    0.0000 C   0  0
   24.0290    0.5930    0.0000 C   0  0
   24.0290   -0.2320    0.0000 C   0  0
   23.3140   -0.6450    0.0000 C   0  0
   23.3140   -1.4700    0.0000 C   0  0
   22.6000   -1.8820    0.0000 C   0  0
   21.8860   -1.4700    0.0000 C   0  0
   21.1710   -1.8820    0.0000 C   0  0
   20.4560   -1.4700    0.0000 C   0  0
   19.7420   -1.8820    0.0000 C   0  0
   19.0280   -1.4700    0.0000 C   0  0
   18.3130   -1.8820    0.0000 C   0  0
   18.3130   -2.7070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07729

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14414

> <Molecular_Formula>
C47H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.537975

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.0450   -5.2900    0.0000 C   0  0
   16.0450   -6.1140    0.0000 C   0  0  1  0  0  0
   15.3310   -6.5270    0.0000 C   0  0
   15.3310   -4.8770    0.0000 O   0  0
   14.6160   -6.1140    0.0000 O   0  0
   16.7600   -6.5270    0.0000 O   0  0
    8.1860  -12.3020    0.0000 C   0  0
    8.1860  -11.4770    0.0000 C   0  0
    7.4720  -11.0640    0.0000 C   0  0
    7.4720  -10.2400    0.0000 C   0  0
    6.7570   -9.8270    0.0000 C   0  0
    6.7570   -9.0020    0.0000 C   0  0
    7.4720   -8.5900    0.0000 C   0  0
    8.1860   -9.0020    0.0000 C   0  0
    8.1860   -9.8270    0.0000 C   0  0
    8.9000  -10.2400    0.0000 C   0  0
    9.6150   -9.8270    0.0000 C   0  0
   10.3290  -10.2400    0.0000 C   0  0
   11.0440   -9.8270    0.0000 C   0  0
   11.0440   -9.0020    0.0000 C   0  0
   10.3290   -8.5900    0.0000 C   0  0
   10.3290   -7.7640    0.0000 C   0  0
   11.0440   -7.3520    0.0000 C   0  0
   11.0440   -6.5270    0.0000 C   0  0
   11.7580   -6.1140    0.0000 C   0  0
   12.4730   -6.5270    0.0000 C   0  0
   13.1870   -6.1140    0.0000 C   0  0
   13.9020   -6.5270    0.0000 C   0  0
   13.9020   -7.3520    0.0000 O   0  0
   24.6190   -0.3400    0.0000 C   0  0
   24.6190   -1.1640    0.0000 C   0  0
   25.3330   -1.5770    0.0000 C   0  0
   25.3330   -2.4020    0.0000 C   0  0
   24.6190   -2.8140    0.0000 C   0  0
   24.6190   -3.6400    0.0000 C   0  0
   23.9040   -4.0520    0.0000 C   0  0
   23.1900   -3.6400    0.0000 C   0  0
   23.1900   -2.8140    0.0000 C   0  0
   22.4750   -2.4020    0.0000 C   0  0
   21.7610   -2.8140    0.0000 C   0  0
   21.0460   -2.4020    0.0000 C   0  0
   20.3320   -2.8140    0.0000 C   0  0
   20.3320   -3.6400    0.0000 C   0  0
   21.0460   -4.0520    0.0000 C   0  0
   21.0460   -4.8770    0.0000 C   0  0
   20.3320   -5.2900    0.0000 C   0  0
   20.3320   -6.1140    0.0000 C   0  0
   19.6180   -6.5270    0.0000 C   0  0
   18.9030   -6.1140    0.0000 C   0  0
   18.1890   -6.5270    0.0000 C   0  0
   17.4740   -6.1140    0.0000 C   0  0
   17.4740   -5.2900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07730

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14415

> <Molecular_Formula>
C47H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.522325

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.9500   -6.8670    0.0000 C   0  0
   16.9500   -7.6920    0.0000 C   0  0  1  0  0  0
   16.2350   -8.1050    0.0000 C   0  0
   16.2350   -6.4550    0.0000 O   0  0
   15.5210   -7.6920    0.0000 O   0  0
   17.6640   -8.1050    0.0000 O   0  0
    6.2330   -8.9300    0.0000 C   0  0
    6.9470   -9.3420    0.0000 C   0  0
    7.6620   -8.9300    0.0000 C   0  0
    8.3760   -9.3420    0.0000 C   0  0
    9.0910   -8.9300    0.0000 C   0  0
    9.8050   -9.3420    0.0000 C   0  0
    9.8050  -10.1670    0.0000 C   0  0
    9.0910  -10.5800    0.0000 C   0  0
    9.0910  -11.4050    0.0000 C   0  0
    9.8050  -11.8170    0.0000 C   0  0
   10.5200  -11.4050    0.0000 C   0  0
   11.2340  -11.8170    0.0000 C   0  0
   11.9480  -11.4050    0.0000 C   0  0
   11.9480  -10.5800    0.0000 C   0  0
   11.2340  -10.1670    0.0000 C   0  0
   11.2340   -9.3420    0.0000 C   0  0
   11.9480   -8.9300    0.0000 C   0  0
   11.9480   -8.1050    0.0000 C   0  0
   12.6630   -7.6920    0.0000 C   0  0
   13.3780   -8.1050    0.0000 C   0  0
   14.0920   -7.6920    0.0000 C   0  0
   14.8060   -8.1050    0.0000 C   0  0
   14.8060   -8.9300    0.0000 O   0  0
   34.8120   -8.1050    0.0000 C   0  0
   34.0970   -7.6920    0.0000 C   0  0
   33.3830   -8.1050    0.0000 C   0  0
   32.6680   -7.6920    0.0000 C   0  0
   31.9540   -8.1050    0.0000 C   0  0
   31.2390   -7.6920    0.0000 C   0  0
   30.5250   -8.1050    0.0000 C   0  0
   29.8100   -7.6920    0.0000 C   0  0
   29.0960   -8.1050    0.0000 C   0  0
   28.3810   -7.6920    0.0000 C   0  0
   27.6670   -8.1050    0.0000 C   0  0
   26.9520   -7.6920    0.0000 C   0  0
   26.2380   -8.1050    0.0000 C   0  0
   25.5240   -7.6920    0.0000 C   0  0
   24.8090   -8.1050    0.0000 C   0  0
   24.0940   -7.6920    0.0000 C   0  0
   23.3800   -8.1050    0.0000 C   0  0
   22.6660   -7.6920    0.0000 C   0  0
   21.9510   -8.1050    0.0000 C   0  0
   21.2370   -7.6920    0.0000 C   0  0
   20.5220   -8.1050    0.0000 C   0  0
   19.8080   -7.6920    0.0000 C   0  0
   19.0930   -8.1050    0.0000 C   0  0
   18.3790   -7.6920    0.0000 C   0  0
   18.3790   -6.8670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:0/0:0)

> <Source_Id>
HMDB07731

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14416

> <Molecular_Formula>
C49H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.647525

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   19.2540   -1.9740    0.0000 C   0  0
   19.2540   -1.1490    0.0000 C   0  0  1  0  0  0
   18.5400   -0.7370    0.0000 C   0  0
   18.5400   -2.3870    0.0000 O   0  0
   17.8250   -1.1490    0.0000 O   0  0
   19.9690   -0.7370    0.0000 O   0  0
   17.1110    5.0380    0.0000 C   0  0
   17.1110    4.2130    0.0000 C   0  0
   17.8250    3.8010    0.0000 C   0  0
   17.8250    2.9760    0.0000 C   0  0
   18.5400    2.5630    0.0000 C   0  0
   18.5400    1.7380    0.0000 C   0  0
   17.8250    1.3260    0.0000 C   0  0
   17.1110    1.7380    0.0000 C   0  0
   16.3960    1.3260    0.0000 C   0  0
   15.6820    1.7380    0.0000 C   0  0
   15.6820    2.5630    0.0000 C   0  0
   14.9680    2.9760    0.0000 C   0  0
   14.2530    2.5630    0.0000 C   0  0
   14.2530    1.7380    0.0000 C   0  0
   13.5380    1.3260    0.0000 C   0  0
   13.5380    0.5010    0.0000 C   0  0
   14.2530    0.0880    0.0000 C   0  0
   14.2530   -0.7370    0.0000 C   0  0
   14.9680   -1.1490    0.0000 C   0  0
   15.6820   -0.7370    0.0000 C   0  0
   16.3960   -1.1490    0.0000 C   0  0
   17.1110   -0.7370    0.0000 C   0  0
   17.1110    0.0880    0.0000 O   0  0
   36.4020    0.5010    0.0000 C   0  0
   35.6870    0.0880    0.0000 C   0  0
   34.9730    0.5010    0.0000 C   0  0
   34.2580    0.0880    0.0000 C   0  0
   33.5440    0.5010    0.0000 C   0  0
   32.8290    0.0880    0.0000 C   0  0
   32.1150    0.5010    0.0000 C   0  0
   31.4000    0.0880    0.0000 C   0  0
   31.4000   -0.7370    0.0000 C   0  0
   30.6860   -1.1490    0.0000 C   0  0
   29.9710   -0.7370    0.0000 C   0  0
   29.2570   -1.1490    0.0000 C   0  0
   28.5420   -0.7370    0.0000 C   0  0
   27.8280   -1.1490    0.0000 C   0  0
   27.1140   -0.7370    0.0000 C   0  0
   26.3990   -1.1490    0.0000 C   0  0
   25.6840   -0.7370    0.0000 C   0  0
   24.9700   -1.1490    0.0000 C   0  0
   24.2560   -0.7370    0.0000 C   0  0
   23.5410   -1.1490    0.0000 C   0  0
   22.8270   -0.7370    0.0000 C   0  0
   22.1120   -1.1490    0.0000 C   0  0
   21.3980   -0.7370    0.0000 C   0  0
   20.6830   -1.1490    0.0000 C   0  0
   20.6830   -1.9740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 28  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07732

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14417

> <Molecular_Formula>
C49H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.631875

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   14.6380   -3.9110    0.0000 O   0  0
   13.9230   -3.4980    0.0000 C   0  0
   13.2090   -3.9110    0.0000 C   0  0  2  0  0  0
   13.2090   -4.7360    0.0000 C   0  0
   12.4940   -5.1480    0.0000 O   0  0
   12.4940   -3.4980    0.0000 O   0  0
   21.0680   -0.1980    0.0000 C   0  0
   20.3540    0.2140    0.0000 C   0  0
   19.6390   -0.1980    0.0000 C   0  0
   18.9240    0.2140    0.0000 C   0  0
   18.9240    1.0390    0.0000 C   0  0
   18.2100    1.4520    0.0000 C   0  0
   17.4960    1.0390    0.0000 C   0  0
   17.4960    0.2140    0.0000 C   0  0
   16.7810   -0.1980    0.0000 C   0  0
   16.7810   -1.0230    0.0000 C   0  0
   17.4960   -1.4360    0.0000 C   0  0
   18.2100   -1.0230    0.0000 C   0  0
   18.9240   -1.4360    0.0000 C   0  0
   18.9240   -2.2610    0.0000 C   0  0
   19.6390   -2.6730    0.0000 C   0  0
   19.6390   -3.4980    0.0000 C   0  0
   18.9240   -3.9110    0.0000 C   0  0
   18.2100   -3.4980    0.0000 C   0  0
   17.4960   -3.9110    0.0000 C   0  0
   16.7810   -3.4980    0.0000 C   0  0
   16.0670   -3.9110    0.0000 C   0  0
   15.3520   -3.4980    0.0000 C   0  0
   15.3520   -2.6730    0.0000 O   0  0
    2.4920   -3.4980    0.0000 C   0  0
    3.2060   -3.9110    0.0000 C   0  0
    3.9210   -3.4980    0.0000 C   0  0
    4.6350   -3.9110    0.0000 C   0  0
    5.3500   -3.4980    0.0000 C   0  0
    6.0640   -3.9110    0.0000 C   0  0
    6.7780   -3.4980    0.0000 C   0  0
    7.4930   -3.9110    0.0000 C   0  0
    8.2080   -3.4980    0.0000 C   0  0
    8.9220   -3.9110    0.0000 C   0  0
    9.6360   -3.4980    0.0000 C   0  0
   10.3510   -3.9110    0.0000 C   0  0
   11.0650   -3.4980    0.0000 C   0  0
   11.7800   -3.9110    0.0000 C   0  0
   11.7800   -4.7360    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0)

> <Source_Id>
HMDB07733

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14418

> <Molecular_Formula>
C39H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   14.6130  -11.8740    0.0000 O   0  0
   13.8990  -12.2870    0.0000 C   0  0
   13.1840  -11.8740    0.0000 C   0  0  2  0  0  0
   13.1840  -11.0490    0.0000 C   0  0
   12.4700  -10.6370    0.0000 O   0  0
   12.4700  -12.2870    0.0000 O   0  0
   18.1860  -10.6370    0.0000 C   0  0
   17.4710  -11.0490    0.0000 C   0  0
   16.7570  -10.6370    0.0000 C   0  0
   16.7570   -9.8120    0.0000 C   0  0
   17.4710   -9.3990    0.0000 C   0  0
   17.4710   -8.5740    0.0000 C   0  0
   18.1860   -8.1620    0.0000 C   0  0
   18.9000   -8.5740    0.0000 C   0  0
   19.6150   -8.1620    0.0000 C   0  0
   20.3290   -8.5740    0.0000 C   0  0
   20.3290   -9.3990    0.0000 C   0  0
   21.0440   -9.8120    0.0000 C   0  0
   21.0440  -10.6370    0.0000 C   0  0
   20.3290  -11.0490    0.0000 C   0  0
   20.3290  -11.8740    0.0000 C   0  0
   19.6150  -12.2870    0.0000 C   0  0
   18.9000  -11.8740    0.0000 C   0  0
   18.1860  -12.2870    0.0000 C   0  0
   17.4710  -11.8740    0.0000 C   0  0
   16.7570  -12.2870    0.0000 C   0  0
   16.0420  -11.8740    0.0000 C   0  0
   15.3280  -12.2870    0.0000 C   0  0
   15.3280  -13.1120    0.0000 O   0  0
    6.7540  -14.7620    0.0000 C   0  0
    6.0400  -14.3490    0.0000 C   0  0
    6.0400  -13.5240    0.0000 C   0  0
    5.3250  -13.1120    0.0000 C   0  0
    5.3250  -12.2870    0.0000 C   0  0
    6.0400  -11.8740    0.0000 C   0  0
    6.7540  -12.2870    0.0000 C   0  0
    7.4690  -11.8740    0.0000 C   0  0
    8.1830  -12.2870    0.0000 C   0  0
    8.8980  -11.8740    0.0000 C   0  0
    9.6120  -12.2870    0.0000 C   0  0
   10.3270  -11.8740    0.0000 C   0  0
   11.0410  -12.2870    0.0000 C   0  0
   11.7560  -11.8740    0.0000 C   0  0
   11.7560  -11.0490    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07734

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14419

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   16.5900   -9.3450    0.0000 O   0  0
   15.8760   -9.7570    0.0000 C   0  0
   15.1610   -9.3450    0.0000 C   0  0  2  0  0  0
   15.1610   -8.5200    0.0000 C   0  0
   14.4470   -8.1070    0.0000 O   0  0
   14.4470   -9.7570    0.0000 O   0  0
   20.1630   -8.1070    0.0000 C   0  0
   19.4480   -8.5200    0.0000 C   0  0
   18.7340   -8.1070    0.0000 C   0  0
   18.7340   -7.2820    0.0000 C   0  0
   19.4480   -6.8700    0.0000 C   0  0
   19.4480   -6.0450    0.0000 C   0  0
   20.1630   -5.6320    0.0000 C   0  0
   20.8770   -6.0450    0.0000 C   0  0
   21.5920   -5.6320    0.0000 C   0  0
   22.3060   -6.0450    0.0000 C   0  0
   22.3060   -6.8700    0.0000 C   0  0
   23.0210   -7.2820    0.0000 C   0  0
   23.0210   -8.1070    0.0000 C   0  0
   22.3060   -8.5200    0.0000 C   0  0
   22.3060   -9.3450    0.0000 C   0  0
   21.5920   -9.7570    0.0000 C   0  0
   20.8770   -9.3450    0.0000 C   0  0
   20.1630   -9.7570    0.0000 C   0  0
   19.4480   -9.3450    0.0000 C   0  0
   18.7340   -9.7570    0.0000 C   0  0
   18.0190   -9.3450    0.0000 C   0  0
   17.3050   -9.7570    0.0000 C   0  0
   17.3050  -10.5820    0.0000 O   0  0
    3.7300   -9.3450    0.0000 C   0  0
    4.4440   -9.7570    0.0000 C   0  0
    5.1590   -9.3450    0.0000 C   0  0
    5.8730   -9.7570    0.0000 C   0  0
    6.5880   -9.3450    0.0000 C   0  0
    7.3020   -9.7570    0.0000 C   0  0
    8.0170   -9.3450    0.0000 C   0  0
    8.7310   -9.7570    0.0000 C   0  0
    9.4460   -9.3450    0.0000 C   0  0
   10.1600   -9.7570    0.0000 C   0  0
   10.8750   -9.3450    0.0000 C   0  0
   11.5890   -9.7570    0.0000 C   0  0
   12.3040   -9.3450    0.0000 C   0  0
   13.0180   -9.7570    0.0000 C   0  0
   13.7320   -9.3450    0.0000 C   0  0
   13.7320   -8.5200    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/15:0/0:0)

> <Source_Id>
HMDB07735

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14420

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.0960   -3.4540    0.0000 O   0  0
   14.3820   -3.0420    0.0000 C   0  0
   13.6670   -3.4540    0.0000 C   0  0  2  0  0  0
   13.6670   -4.2790    0.0000 C   0  0
   12.9530   -4.6920    0.0000 O   0  0
   12.9530   -3.0420    0.0000 O   0  0
   21.5260    0.2580    0.0000 C   0  0
   20.8120    0.6710    0.0000 C   0  0
   20.0970    0.2580    0.0000 C   0  0
   19.3830    0.6710    0.0000 C   0  0
   19.3830    1.4960    0.0000 C   0  0
   18.6680    1.9080    0.0000 C   0  0
   17.9540    1.4960    0.0000 C   0  0
   17.9540    0.6710    0.0000 C   0  0
   17.2400    0.2580    0.0000 C   0  0
   17.2400   -0.5660    0.0000 C   0  0
   17.9540   -0.9790    0.0000 C   0  0
   18.6680   -0.5660    0.0000 C   0  0
   19.3830   -0.9790    0.0000 C   0  0
   19.3830   -1.8040    0.0000 C   0  0
   20.0970   -2.2160    0.0000 C   0  0
   20.0970   -3.0420    0.0000 C   0  0
   19.3830   -3.4540    0.0000 C   0  0
   18.6680   -3.0420    0.0000 C   0  0
   17.9540   -3.4540    0.0000 C   0  0
   17.2400   -3.0420    0.0000 C   0  0
   16.5250   -3.4540    0.0000 C   0  0
   15.8100   -3.0420    0.0000 C   0  0
   15.8100   -2.2160    0.0000 O   0  0
    1.5210   -3.0420    0.0000 C   0  0
    2.2360   -3.4540    0.0000 C   0  0
    2.9500   -3.0420    0.0000 C   0  0
    3.6640   -3.4540    0.0000 C   0  0
    4.3790   -3.0420    0.0000 C   0  0
    5.0940   -3.4540    0.0000 C   0  0
    5.8080   -3.0420    0.0000 C   0  0
    6.5220   -3.4540    0.0000 C   0  0
    7.2370   -3.0420    0.0000 C   0  0
    7.9510   -3.4540    0.0000 C   0  0
    8.6660   -3.0420    0.0000 C   0  0
    9.3800   -3.4540    0.0000 C   0  0
   10.0950   -3.0420    0.0000 C   0  0
   10.8090   -3.4540    0.0000 C   0  0
   11.5240   -3.0420    0.0000 C   0  0
   12.2380   -3.4540    0.0000 C   0  0
   12.2380   -4.2790    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/0:0)

> <Source_Id>
HMDB07736

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14421

> <Molecular_Formula>
C41H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.522325

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.5710   -7.0230    0.0000 O   0  0
   14.8570   -7.4360    0.0000 C   0  0
   14.1420   -7.0230    0.0000 C   0  0  2  0  0  0
   14.1420   -6.1980    0.0000 C   0  0
   13.4280   -5.7860    0.0000 O   0  0
   13.4280   -7.4360    0.0000 O   0  0
   19.1440   -5.7860    0.0000 C   0  0
   18.4290   -6.1980    0.0000 C   0  0
   17.7150   -5.7860    0.0000 C   0  0
   17.7150   -4.9610    0.0000 C   0  0
   18.4290   -4.5480    0.0000 C   0  0
   18.4290   -3.7230    0.0000 C   0  0
   19.1440   -3.3110    0.0000 C   0  0
   19.8580   -3.7230    0.0000 C   0  0
   20.5730   -3.3110    0.0000 C   0  0
   21.2870   -3.7230    0.0000 C   0  0
   21.2870   -4.5480    0.0000 C   0  0
   22.0020   -4.9610    0.0000 C   0  0
   22.0020   -5.7860    0.0000 C   0  0
   21.2870   -6.1980    0.0000 C   0  0
   21.2870   -7.0230    0.0000 C   0  0
   20.5730   -7.4360    0.0000 C   0  0
   19.8580   -7.0230    0.0000 C   0  0
   19.1440   -7.4360    0.0000 C   0  0
   18.4290   -7.0230    0.0000 C   0  0
   17.7150   -7.4360    0.0000 C   0  0
   17.0000   -7.0230    0.0000 C   0  0
   16.2860   -7.4360    0.0000 C   0  0
   16.2860   -8.2610    0.0000 O   0  0
    8.4270  -11.1480    0.0000 C   0  0
    7.7120  -10.7360    0.0000 C   0  0
    7.7120   -9.9110    0.0000 C   0  0
    6.9980   -9.4980    0.0000 C   0  0
    6.9980   -8.6730    0.0000 C   0  0
    6.2830   -8.2610    0.0000 C   0  0
    6.2830   -7.4360    0.0000 C   0  0
    6.9980   -7.0230    0.0000 C   0  0
    7.7120   -7.4360    0.0000 C   0  0
    8.4270   -7.0230    0.0000 C   0  0
    9.1410   -7.4360    0.0000 C   0  0
    9.8560   -7.0230    0.0000 C   0  0
   10.5700   -7.4360    0.0000 C   0  0
   11.2840   -7.0230    0.0000 C   0  0
   11.9990   -7.4360    0.0000 C   0  0
   12.7130   -7.0230    0.0000 C   0  0
   12.7130   -6.1980    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07737

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14422

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.5290    1.5670    0.0000 O   0  0
   15.8140    1.9790    0.0000 C   0  0
   15.1000    1.5670    0.0000 C   0  0  2  0  0  0
   15.1000    0.7420    0.0000 C   0  0
   14.3850    0.3290    0.0000 O   0  0
   14.3850    1.9790    0.0000 O   0  0
   22.9590    5.2790    0.0000 C   0  0
   22.2450    5.6920    0.0000 C   0  0
   21.5300    5.2790    0.0000 C   0  0
   20.8160    5.6920    0.0000 C   0  0
   20.8160    6.5170    0.0000 C   0  0
   20.1010    6.9290    0.0000 C   0  0
   19.3870    6.5170    0.0000 C   0  0
   19.3870    5.6920    0.0000 C   0  0
   18.6720    5.2790    0.0000 C   0  0
   18.6720    4.4540    0.0000 C   0  0
   19.3870    4.0420    0.0000 C   0  0
   20.1010    4.4540    0.0000 C   0  0
   20.8160    4.0420    0.0000 C   0  0
   20.8160    3.2170    0.0000 C   0  0
   21.5300    2.8040    0.0000 C   0  0
   21.5300    1.9790    0.0000 C   0  0
   20.8160    1.5670    0.0000 C   0  0
   20.1010    1.9790    0.0000 C   0  0
   19.3870    1.5670    0.0000 C   0  0
   18.6720    1.9790    0.0000 C   0  0
   17.9580    1.5670    0.0000 C   0  0
   17.2430    1.9790    0.0000 C   0  0
   17.2430    2.8040    0.0000 O   0  0
    1.5250    1.9790    0.0000 C   0  0
    2.2390    1.5670    0.0000 C   0  0
    2.9540    1.9790    0.0000 C   0  0
    3.6680    1.5670    0.0000 C   0  0
    4.3830    1.9790    0.0000 C   0  0
    5.0970    1.5670    0.0000 C   0  0
    5.8120    1.9790    0.0000 C   0  0
    6.5260    1.5670    0.0000 C   0  0
    7.2410    1.9790    0.0000 C   0  0
    7.9550    1.5670    0.0000 C   0  0
    8.6700    1.9790    0.0000 C   0  0
    9.3840    1.5670    0.0000 C   0  0
   10.0990    1.9790    0.0000 C   0  0
   10.8130    1.5670    0.0000 C   0  0
   11.5280    1.9790    0.0000 C   0  0
   12.2420    1.5670    0.0000 C   0  0
   12.9560    1.9790    0.0000 C   0  0
   13.6710    1.5670    0.0000 C   0  0
   13.6710    0.7420    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:0/0:0)

> <Source_Id>
HMDB07738

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14423

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.9900   -7.4670    0.0000 O   0  0
   15.2760   -7.8800    0.0000 C   0  0
   14.5610   -7.4670    0.0000 C   0  0  2  0  0  0
   14.5610   -6.6420    0.0000 C   0  0
   13.8470   -6.2300    0.0000 O   0  0
   13.8470   -7.8800    0.0000 O   0  0
   19.5630   -6.2300    0.0000 C   0  0
   18.8480   -6.6420    0.0000 C   0  0
   18.1340   -6.2300    0.0000 C   0  0
   18.1340   -5.4050    0.0000 C   0  0
   18.8480   -4.9920    0.0000 C   0  0
   18.8480   -4.1670    0.0000 C   0  0
   19.5630   -3.7550    0.0000 C   0  0
   20.2770   -4.1670    0.0000 C   0  0
   20.9920   -3.7550    0.0000 C   0  0
   21.7060   -4.1670    0.0000 C   0  0
   21.7060   -4.9920    0.0000 C   0  0
   22.4210   -5.4050    0.0000 C   0  0
   22.4210   -6.2300    0.0000 C   0  0
   21.7060   -6.6420    0.0000 C   0  0
   21.7060   -7.4670    0.0000 C   0  0
   20.9920   -7.8800    0.0000 C   0  0
   20.2770   -7.4670    0.0000 C   0  0
   19.5630   -7.8800    0.0000 C   0  0
   18.8480   -7.4670    0.0000 C   0  0
   18.1340   -7.8800    0.0000 C   0  0
   17.4190   -7.4670    0.0000 C   0  0
   16.7050   -7.8800    0.0000 C   0  0
   16.7050   -8.7050    0.0000 O   0  0
    7.4170  -11.5920    0.0000 C   0  0
    6.7020  -11.1800    0.0000 C   0  0
    6.7020  -10.3550    0.0000 C   0  0
    5.9880   -9.9420    0.0000 C   0  0
    5.9880   -9.1170    0.0000 C   0  0
    5.2730   -8.7050    0.0000 C   0  0
    5.2730   -7.8800    0.0000 C   0  0
    5.9880   -7.4670    0.0000 C   0  0
    6.7020   -7.8800    0.0000 C   0  0
    7.4170   -7.4670    0.0000 C   0  0
    8.1310   -7.8800    0.0000 C   0  0
    8.8460   -7.4670    0.0000 C   0  0
    9.5600   -7.8800    0.0000 C   0  0
   10.2750   -7.4670    0.0000 C   0  0
   10.9890   -7.8800    0.0000 C   0  0
   11.7040   -7.4670    0.0000 C   0  0
   12.4180   -7.8800    0.0000 C   0  0
   13.1320   -7.4670    0.0000 C   0  0
   13.1320   -6.6420    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07739

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14424

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.4160  -11.3100    0.0000 O   0  0
   13.7020  -11.7230    0.0000 C   0  0
   12.9870  -11.3100    0.0000 C   0  0  2  0  0  0
   12.9870  -10.4860    0.0000 C   0  0
   12.2730  -10.0730    0.0000 O   0  0
   12.2730  -11.7230    0.0000 O   0  0
   17.9880  -10.0730    0.0000 C   0  0
   17.2740  -10.4860    0.0000 C   0  0
   16.5590  -10.0730    0.0000 C   0  0
   16.5590   -9.2480    0.0000 C   0  0
   17.2740   -8.8360    0.0000 C   0  0
   17.2740   -8.0100    0.0000 C   0  0
   17.9880   -7.5980    0.0000 C   0  0
   18.7030   -8.0100    0.0000 C   0  0
   19.4170   -7.5980    0.0000 C   0  0
   20.1320   -8.0100    0.0000 C   0  0
   20.1320   -8.8360    0.0000 C   0  0
   20.8460   -9.2480    0.0000 C   0  0
   20.8460  -10.0730    0.0000 C   0  0
   20.1320  -10.4860    0.0000 C   0  0
   20.1320  -11.3100    0.0000 C   0  0
   19.4170  -11.7230    0.0000 C   0  0
   18.7030  -11.3100    0.0000 C   0  0
   17.9880  -11.7230    0.0000 C   0  0
   17.2740  -11.3100    0.0000 C   0  0
   16.5590  -11.7230    0.0000 C   0  0
   15.8450  -11.3100    0.0000 C   0  0
   15.1300  -11.7230    0.0000 C   0  0
   15.1300  -12.5480    0.0000 O   0  0
    7.9860  -16.6730    0.0000 C   0  0
    7.2710  -16.2600    0.0000 C   0  0
    7.2710  -15.4360    0.0000 C   0  0
    6.5570  -15.0230    0.0000 C   0  0
    6.5570  -14.1980    0.0000 C   0  0
    5.8420  -13.7860    0.0000 C   0  0
    5.8420  -12.9600    0.0000 C   0  0
    5.1280  -12.5480    0.0000 C   0  0
    5.1280  -11.7230    0.0000 C   0  0
    5.8420  -11.3100    0.0000 C   0  0
    6.5570  -11.7230    0.0000 C   0  0
    7.2710  -11.3100    0.0000 C   0  0
    7.9860  -11.7230    0.0000 C   0  0
    8.7000  -11.3100    0.0000 C   0  0
    9.4150  -11.7230    0.0000 C   0  0
   10.1290  -11.3100    0.0000 C   0  0
   10.8440  -11.7230    0.0000 C   0  0
   11.5580  -11.3100    0.0000 C   0  0
   11.5580  -10.4860    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07740

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14425

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.5930  -11.3830    0.0000 O   0  0
   13.8780  -11.7960    0.0000 C   0  0
   13.1640  -11.3830    0.0000 C   0  0  2  0  0  0
   13.1640  -10.5580    0.0000 C   0  0
   12.4490  -10.1460    0.0000 O   0  0
   12.4490  -11.7960    0.0000 O   0  0
   18.1650  -10.1460    0.0000 C   0  0
   17.4510  -10.5580    0.0000 C   0  0
   16.7360  -10.1460    0.0000 C   0  0
   16.7360   -9.3210    0.0000 C   0  0
   17.4510   -8.9080    0.0000 C   0  0
   17.4510   -8.0830    0.0000 C   0  0
   18.1650   -7.6710    0.0000 C   0  0
   18.8800   -8.0830    0.0000 C   0  0
   19.5940   -7.6710    0.0000 C   0  0
   20.3090   -8.0830    0.0000 C   0  0
   20.3090   -8.9080    0.0000 C   0  0
   21.0230   -9.3210    0.0000 C   0  0
   21.0230  -10.1460    0.0000 C   0  0
   20.3090  -10.5580    0.0000 C   0  0
   20.3090  -11.3830    0.0000 C   0  0
   19.5940  -11.7960    0.0000 C   0  0
   18.8800  -11.3830    0.0000 C   0  0
   18.1650  -11.7960    0.0000 C   0  0
   17.4510  -11.3830    0.0000 C   0  0
   16.7360  -11.7960    0.0000 C   0  0
   16.0220  -11.3830    0.0000 C   0  0
   15.3070  -11.7960    0.0000 C   0  0
   15.3070  -12.6210    0.0000 O   0  0
    8.1620  -14.2710    0.0000 C   0  0
    7.4480  -13.8580    0.0000 C   0  0
    6.7340  -14.2710    0.0000 C   0  0
    6.0190  -13.8580    0.0000 C   0  0
    5.3050  -14.2710    0.0000 C   0  0
    4.5900  -13.8580    0.0000 C   0  0
    4.5900  -13.0330    0.0000 C   0  0
    5.3050  -12.6210    0.0000 C   0  0
    5.3050  -11.7960    0.0000 C   0  0
    6.0190  -11.3830    0.0000 C   0  0
    6.7340  -11.7960    0.0000 C   0  0
    7.4480  -11.3830    0.0000 C   0  0
    8.1620  -11.7960    0.0000 C   0  0
    8.8770  -11.3830    0.0000 C   0  0
    9.5920  -11.7960    0.0000 C   0  0
   10.3060  -11.3830    0.0000 C   0  0
   11.0200  -11.7960    0.0000 C   0  0
   11.7350  -11.3830    0.0000 C   0  0
   11.7350  -10.5580    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07741

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14426

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   13.5680   -4.2510    0.0000 O   0  0
   12.8540   -3.8380    0.0000 C   0  0
   12.1390   -4.2510    0.0000 C   0  0  2  0  0  0
   12.1390   -5.0760    0.0000 C   0  0
   12.8540   -5.4880    0.0000 O   0  0
   11.4240   -3.8380    0.0000 O   0  0
   22.1420   -4.2510    0.0000 C   0  0
   22.1420   -5.0760    0.0000 C   0  0
   22.8560   -5.4880    0.0000 C   0  0
   22.8560   -6.3140    0.0000 C   0  0
   22.1420   -6.7260    0.0000 C   0  0
   22.1420   -7.5510    0.0000 C   0  0
   21.4270   -7.9640    0.0000 C   0  0
   20.7130   -7.5510    0.0000 C   0  0
   19.9980   -7.9640    0.0000 C   0  0
   19.2840   -7.5510    0.0000 C   0  0
   19.2840   -6.7260    0.0000 C   0  0
   19.9980   -6.3140    0.0000 C   0  0
   19.9980   -5.4880    0.0000 C   0  0
   19.2840   -5.0760    0.0000 C   0  0
   19.2840   -4.2510    0.0000 C   0  0
   18.5690   -3.8380    0.0000 C   0  0
   17.8550   -4.2510    0.0000 C   0  0
   17.1400   -3.8380    0.0000 C   0  0
   16.4260   -4.2510    0.0000 C   0  0
   15.7110   -3.8380    0.0000 C   0  0
   14.9970   -4.2510    0.0000 C   0  0
   14.2820   -3.8380    0.0000 C   0  0
   14.2820   -3.0140    0.0000 O   0  0
    9.2810   -5.0760    0.0000 C   0  0
    8.5670   -5.4880    0.0000 C   0  0
    8.5670   -6.3140    0.0000 C   0  0
    7.8520   -6.7260    0.0000 C   0  0
    7.8520   -7.5510    0.0000 C   0  0
    7.1380   -7.9640    0.0000 C   0  0
    6.4230   -7.5510    0.0000 C   0  0
    6.4230   -6.7260    0.0000 C   0  0
    5.7090   -6.3140    0.0000 C   0  0
    5.7090   -5.4880    0.0000 C   0  0
    6.4230   -5.0760    0.0000 C   0  0
    6.4230   -4.2510    0.0000 C   0  0
    7.1380   -3.8380    0.0000 C   0  0
    7.8520   -4.2510    0.0000 C   0  0
    8.5670   -3.8380    0.0000 C   0  0
    9.2810   -4.2510    0.0000 C   0  0
    9.9960   -3.8380    0.0000 C   0  0
   10.7100   -4.2510    0.0000 C   0  0
   10.7100   -5.0760    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07742

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14427

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.5930  -11.2750    0.0000 O   0  0
   13.8780  -11.6880    0.0000 C   0  0
   13.1640  -11.2750    0.0000 C   0  0  2  0  0  0
   13.1640  -10.4500    0.0000 C   0  0
   12.4490  -10.0380    0.0000 O   0  0
   12.4490  -11.6880    0.0000 O   0  0
   18.1650  -10.0380    0.0000 C   0  0
   17.4510  -10.4500    0.0000 C   0  0
   16.7360  -10.0380    0.0000 C   0  0
   16.7360   -9.2130    0.0000 C   0  0
   17.4510   -8.8000    0.0000 C   0  0
   17.4510   -7.9750    0.0000 C   0  0
   18.1650   -7.5630    0.0000 C   0  0
   18.8800   -7.9750    0.0000 C   0  0
   19.5940   -7.5630    0.0000 C   0  0
   20.3090   -7.9750    0.0000 C   0  0
   20.3090   -8.8000    0.0000 C   0  0
   21.0230   -9.2130    0.0000 C   0  0
   21.0230  -10.0380    0.0000 C   0  0
   20.3090  -10.4500    0.0000 C   0  0
   20.3090  -11.2750    0.0000 C   0  0
   19.5940  -11.6880    0.0000 C   0  0
   18.8800  -11.2750    0.0000 C   0  0
   18.1650  -11.6880    0.0000 C   0  0
   17.4510  -11.2750    0.0000 C   0  0
   16.7360  -11.6880    0.0000 C   0  0
   16.0220  -11.2750    0.0000 C   0  0
   15.3070  -11.6880    0.0000 C   0  0
   15.3070  -12.5130    0.0000 O   0  0
    7.4480  -15.4000    0.0000 C   0  0
    6.7340  -14.9880    0.0000 C   0  0
    6.0190  -15.4000    0.0000 C   0  0
    5.3050  -14.9880    0.0000 C   0  0
    5.3050  -14.1630    0.0000 C   0  0
    4.5900  -13.7500    0.0000 C   0  0
    4.5900  -12.9250    0.0000 C   0  0
    5.3050  -12.5130    0.0000 C   0  0
    5.3050  -11.6880    0.0000 C   0  0
    6.0190  -11.2750    0.0000 C   0  0
    6.7340  -11.6880    0.0000 C   0  0
    7.4480  -11.2750    0.0000 C   0  0
    8.1620  -11.6880    0.0000 C   0  0
    8.8770  -11.2750    0.0000 C   0  0
    9.5920  -11.6880    0.0000 C   0  0
   10.3060  -11.2750    0.0000 C   0  0
   11.0200  -11.6880    0.0000 C   0  0
   11.7350  -11.2750    0.0000 C   0  0
   11.7350  -10.4500    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07743

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14428

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   13.5680   -4.1260    0.0000 O   0  0
   12.8540   -3.7140    0.0000 C   0  0
   12.1390   -4.1260    0.0000 C   0  0  2  0  0  0
   12.1390   -4.9510    0.0000 C   0  0
   12.8540   -5.3640    0.0000 O   0  0
   11.4240   -3.7140    0.0000 O   0  0
   22.1420   -4.1260    0.0000 C   0  0
   22.1420   -4.9510    0.0000 C   0  0
   22.8560   -5.3640    0.0000 C   0  0
   22.8560   -6.1880    0.0000 C   0  0
   22.1420   -6.6010    0.0000 C   0  0
   22.1420   -7.4260    0.0000 C   0  0
   21.4270   -7.8380    0.0000 C   0  0
   20.7130   -7.4260    0.0000 C   0  0
   19.9980   -7.8380    0.0000 C   0  0
   19.2840   -7.4260    0.0000 C   0  0
   19.2840   -6.6010    0.0000 C   0  0
   19.9980   -6.1880    0.0000 C   0  0
   19.9980   -5.3640    0.0000 C   0  0
   19.2840   -4.9510    0.0000 C   0  0
   19.2840   -4.1260    0.0000 C   0  0
   18.5690   -3.7140    0.0000 C   0  0
   17.8550   -4.1260    0.0000 C   0  0
   17.1400   -3.7140    0.0000 C   0  0
   16.4260   -4.1260    0.0000 C   0  0
   15.7110   -3.7140    0.0000 C   0  0
   14.9970   -4.1260    0.0000 C   0  0
   14.2820   -3.7140    0.0000 C   0  0
   14.2820   -2.8880    0.0000 O   0  0
    9.9960   -6.1880    0.0000 C   0  0
    9.2810   -6.6010    0.0000 C   0  0
    9.2810   -7.4260    0.0000 C   0  0
    8.5670   -7.8380    0.0000 C   0  0
    7.8520   -7.4260    0.0000 C   0  0
    7.1380   -7.8380    0.0000 C   0  0
    6.4230   -7.4260    0.0000 C   0  0
    6.4230   -6.6010    0.0000 C   0  0
    5.7090   -6.1880    0.0000 C   0  0
    5.7090   -5.3640    0.0000 C   0  0
    6.4230   -4.9510    0.0000 C   0  0
    6.4230   -4.1260    0.0000 C   0  0
    7.1380   -3.7140    0.0000 C   0  0
    7.8520   -4.1260    0.0000 C   0  0
    8.5670   -3.7140    0.0000 C   0  0
    9.2810   -4.1260    0.0000 C   0  0
    9.9960   -3.7140    0.0000 C   0  0
   10.7100   -4.1260    0.0000 C   0  0
   10.7100   -4.9510    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07744

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14429

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.9270   -2.5640    0.0000 O   0  0
   15.2130   -2.1520    0.0000 C   0  0
   14.4980   -2.5640    0.0000 C   0  0  2  0  0  0
   14.4980   -3.3890    0.0000 C   0  0
   13.7840   -3.8020    0.0000 O   0  0
   13.7840   -2.1520    0.0000 O   0  0
   22.3580    1.1480    0.0000 C   0  0
   21.6430    1.5610    0.0000 C   0  0
   20.9290    1.1480    0.0000 C   0  0
   20.2140    1.5610    0.0000 C   0  0
   20.2140    2.3860    0.0000 C   0  0
   19.5000    2.7980    0.0000 C   0  0
   18.7850    2.3860    0.0000 C   0  0
   18.7850    1.5610    0.0000 C   0  0
   18.0710    1.1480    0.0000 C   0  0
   18.0710    0.3230    0.0000 C   0  0
   18.7850   -0.0890    0.0000 C   0  0
   19.5000    0.3230    0.0000 C   0  0
   20.2140   -0.0890    0.0000 C   0  0
   20.2140   -0.9140    0.0000 C   0  0
   20.9290   -1.3270    0.0000 C   0  0
   20.9290   -2.1520    0.0000 C   0  0
   20.2140   -2.5640    0.0000 C   0  0
   19.5000   -2.1520    0.0000 C   0  0
   18.7850   -2.5640    0.0000 C   0  0
   18.0710   -2.1520    0.0000 C   0  0
   17.3560   -2.5640    0.0000 C   0  0
   16.6420   -2.1520    0.0000 C   0  0
   16.6420   -1.3270    0.0000 O   0  0
   -0.5050   -2.1520    0.0000 C   0  0
    0.2090   -2.5640    0.0000 C   0  0
    0.9230   -2.1520    0.0000 C   0  0
    1.6380   -2.5640    0.0000 C   0  0
    2.3520   -2.1520    0.0000 C   0  0
    3.0670   -2.5640    0.0000 C   0  0
    3.7810   -2.1520    0.0000 C   0  0
    4.4960   -2.5640    0.0000 C   0  0
    5.2100   -2.1520    0.0000 C   0  0
    5.9250   -2.5640    0.0000 C   0  0
    6.6390   -2.1520    0.0000 C   0  0
    7.3540   -2.5640    0.0000 C   0  0
    8.0680   -2.1520    0.0000 C   0  0
    8.7830   -2.5640    0.0000 C   0  0
    9.4970   -2.1520    0.0000 C   0  0
   10.2120   -2.5640    0.0000 C   0  0
   10.9260   -2.1520    0.0000 C   0  0
   11.6400   -2.5640    0.0000 C   0  0
   12.3550   -2.1520    0.0000 C   0  0
   13.0690   -2.5640    0.0000 C   0  0
   13.0690   -3.3890    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:0/0:0)

> <Source_Id>
HMDB07745

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14430

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.7860   -5.4770    0.0000 O   0  0
   16.0710   -5.8900    0.0000 C   0  0
   15.3570   -5.4770    0.0000 C   0  0  2  0  0  0
   15.3570   -4.6520    0.0000 C   0  0
   16.0710   -4.2400    0.0000 O   0  0
   14.6420   -5.8900    0.0000 O   0  0
   16.0710  -11.6650    0.0000 C   0  0
   16.0710  -10.8400    0.0000 C   0  0
   15.3570  -10.4270    0.0000 C   0  0
   15.3570   -9.6020    0.0000 C   0  0
   16.0710   -9.1900    0.0000 C   0  0
   16.0710   -8.3650    0.0000 C   0  0
   16.7860   -7.9520    0.0000 C   0  0
   17.5000   -8.3650    0.0000 C   0  0
   18.2150   -7.9520    0.0000 C   0  0
   18.9290   -8.3650    0.0000 C   0  0
   18.9290   -9.1900    0.0000 C   0  0
   19.6440   -9.6020    0.0000 C   0  0
   20.3580   -9.1900    0.0000 C   0  0
   20.3580   -8.3650    0.0000 C   0  0
   21.0730   -7.9520    0.0000 C   0  0
   21.0730   -7.1270    0.0000 C   0  0
   20.3580   -6.7150    0.0000 C   0  0
   20.3580   -5.8900    0.0000 C   0  0
   19.6440   -5.4770    0.0000 C   0  0
   18.9290   -5.8900    0.0000 C   0  0
   18.2150   -5.4770    0.0000 C   0  0
   17.5000   -5.8900    0.0000 C   0  0
   17.5000   -6.7150    0.0000 O   0  0
    1.0680   -7.1270    0.0000 C   0  0
    1.7820   -6.7150    0.0000 C   0  0
    2.4960   -7.1270    0.0000 C   0  0
    3.2110   -6.7150    0.0000 C   0  0
    3.9250   -7.1270    0.0000 C   0  0
    4.6400   -6.7150    0.0000 C   0  0
    5.3540   -7.1270    0.0000 C   0  0
    6.0690   -6.7150    0.0000 C   0  0
    6.0690   -5.8900    0.0000 C   0  0
    6.7830   -5.4770    0.0000 C   0  0
    7.4980   -5.8900    0.0000 C   0  0
    8.2120   -5.4770    0.0000 C   0  0
    8.9270   -5.8900    0.0000 C   0  0
    9.6410   -5.4770    0.0000 C   0  0
   10.3560   -5.8900    0.0000 C   0  0
   11.0700   -5.4770    0.0000 C   0  0
   11.7850   -5.8900    0.0000 C   0  0
   12.4990   -5.4770    0.0000 C   0  0
   13.2140   -5.8900    0.0000 C   0  0
   13.9280   -5.4770    0.0000 C   0  0
   13.9280   -4.6520    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0)
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07746
HMDB07775

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14431

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.9940  -11.8180    0.0000 O   0  0
   14.2800  -12.2310    0.0000 C   0  0
   13.5650  -11.8180    0.0000 C   0  0  2  0  0  0
   13.5650  -10.9930    0.0000 C   0  0
   12.8510  -10.5810    0.0000 O   0  0
   12.8510  -12.2310    0.0000 O   0  0
   18.5670  -10.5810    0.0000 C   0  0
   17.8520  -10.9930    0.0000 C   0  0
   17.1380  -10.5810    0.0000 C   0  0
   17.1380   -9.7560    0.0000 C   0  0
   17.8520   -9.3430    0.0000 C   0  0
   17.8520   -8.5180    0.0000 C   0  0
   18.5670   -8.1060    0.0000 C   0  0
   19.2810   -8.5180    0.0000 C   0  0
   19.9960   -8.1060    0.0000 C   0  0
   20.7100   -8.5180    0.0000 C   0  0
   20.7100   -9.3430    0.0000 C   0  0
   21.4250   -9.7560    0.0000 C   0  0
   21.4250  -10.5810    0.0000 C   0  0
   20.7100  -10.9930    0.0000 C   0  0
   20.7100  -11.8180    0.0000 C   0  0
   19.9960  -12.2310    0.0000 C   0  0
   19.2810  -11.8180    0.0000 C   0  0
   18.5670  -12.2310    0.0000 C   0  0
   17.8520  -11.8180    0.0000 C   0  0
   17.1380  -12.2310    0.0000 C   0  0
   16.4230  -11.8180    0.0000 C   0  0
   15.7090  -12.2310    0.0000 C   0  0
   15.7090  -13.0560    0.0000 O   0  0
    7.1350  -14.7060    0.0000 C   0  0
    6.4210  -14.2930    0.0000 C   0  0
    5.7060  -14.7060    0.0000 C   0  0
    4.9920  -14.2930    0.0000 C   0  0
    4.2770  -14.7060    0.0000 C   0  0
    3.5630  -14.2930    0.0000 C   0  0
    3.5630  -13.4680    0.0000 C   0  0
    4.2770  -13.0560    0.0000 C   0  0
    4.2770  -12.2310    0.0000 C   0  0
    4.9920  -11.8180    0.0000 C   0  0
    5.7060  -12.2310    0.0000 C   0  0
    6.4210  -11.8180    0.0000 C   0  0
    7.1350  -12.2310    0.0000 C   0  0
    7.8500  -11.8180    0.0000 C   0  0
    8.5640  -12.2310    0.0000 C   0  0
    9.2790  -11.8180    0.0000 C   0  0
    9.9930  -12.2310    0.0000 C   0  0
   10.7080  -11.8180    0.0000 C   0  0
   11.4220  -12.2310    0.0000 C   0  0
   12.1360  -11.8180    0.0000 C   0  0
   12.1360  -10.9930    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07747

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14432

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   12.8910   -9.6130    0.0000 O   0  0
   12.1770  -10.0260    0.0000 C   0  0
   11.4620   -9.6130    0.0000 C   0  0  2  0  0  0
   11.4620   -8.7880    0.0000 C   0  0
   10.7480   -8.3760    0.0000 O   0  0
   10.7480  -10.0260    0.0000 O   0  0
   16.4640   -8.3760    0.0000 C   0  0
   15.7490   -8.7880    0.0000 C   0  0
   15.0350   -8.3760    0.0000 C   0  0
   15.0350   -7.5500    0.0000 C   0  0
   15.7490   -7.1380    0.0000 C   0  0
   15.7490   -6.3130    0.0000 C   0  0
   16.4640   -5.9000    0.0000 C   0  0
   17.1780   -6.3130    0.0000 C   0  0
   17.8930   -5.9000    0.0000 C   0  0
   18.6070   -6.3130    0.0000 C   0  0
   18.6070   -7.1380    0.0000 C   0  0
   19.3220   -7.5500    0.0000 C   0  0
   19.3220   -8.3760    0.0000 C   0  0
   18.6070   -8.7880    0.0000 C   0  0
   18.6070   -9.6130    0.0000 C   0  0
   17.8930  -10.0260    0.0000 C   0  0
   17.1780   -9.6130    0.0000 C   0  0
   16.4640  -10.0260    0.0000 C   0  0
   15.7490   -9.6130    0.0000 C   0  0
   15.0350  -10.0260    0.0000 C   0  0
   14.3200   -9.6130    0.0000 C   0  0
   13.6060  -10.0260    0.0000 C   0  0
   13.6060  -10.8500    0.0000 O   0  0
   10.7480  -17.4500    0.0000 C   0  0
   10.0340  -17.0380    0.0000 C   0  0
   10.0340  -16.2130    0.0000 C   0  0
    9.3190  -15.8000    0.0000 C   0  0
    9.3190  -14.9760    0.0000 C   0  0
    8.6050  -14.5630    0.0000 C   0  0
    8.6050  -13.7380    0.0000 C   0  0
    7.8900  -13.3260    0.0000 C   0  0
    7.1760  -13.7380    0.0000 C   0  0
    6.4610  -13.3260    0.0000 C   0  0
    6.4610  -12.5000    0.0000 C   0  0
    5.7470  -12.0880    0.0000 C   0  0
    5.7470  -11.2630    0.0000 C   0  0
    6.4610  -10.8500    0.0000 C   0  0
    6.4610  -10.0260    0.0000 C   0  0
    7.1760   -9.6130    0.0000 C   0  0
    7.8900  -10.0260    0.0000 C   0  0
    8.6050   -9.6130    0.0000 C   0  0
    9.3190  -10.0260    0.0000 C   0  0
   10.0340   -9.6130    0.0000 C   0  0
   10.0340   -8.7880    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07748

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14433

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.7790   -3.9010    0.0000 O   0  0
   14.0640   -3.4880    0.0000 C   0  0
   13.3500   -3.9010    0.0000 C   0  0  2  0  0  0
   13.3500   -4.7260    0.0000 C   0  0
   14.0640   -5.1380    0.0000 O   0  0
   12.6350   -3.4880    0.0000 O   0  0
   21.2090  -10.0880    0.0000 C   0  0
   20.4940   -9.6760    0.0000 C   0  0
   19.7800  -10.0880    0.0000 C   0  0
   19.0660   -9.6760    0.0000 C   0  0
   19.0660   -8.8510    0.0000 C   0  0
   18.3510   -8.4380    0.0000 C   0  0
   18.3510   -7.6140    0.0000 C   0  0
   19.0660   -7.2010    0.0000 C   0  0
   19.0660   -6.3760    0.0000 C   0  0
   19.7800   -5.9640    0.0000 C   0  0
   20.4940   -6.3760    0.0000 C   0  0
   21.2090   -5.9640    0.0000 C   0  0
   21.2090   -5.1380    0.0000 C   0  0
   20.4940   -4.7260    0.0000 C   0  0
   20.4940   -3.9010    0.0000 C   0  0
   19.7800   -3.4880    0.0000 C   0  0
   19.0660   -3.9010    0.0000 C   0  0
   18.3510   -3.4880    0.0000 C   0  0
   17.6370   -3.9010    0.0000 C   0  0
   16.9220   -3.4880    0.0000 C   0  0
   16.2080   -3.9010    0.0000 C   0  0
   15.4930   -3.4880    0.0000 C   0  0
   15.4930   -2.6640    0.0000 O   0  0
    9.0630   -4.7260    0.0000 C   0  0
    8.3480   -5.1380    0.0000 C   0  0
    8.3480   -5.9640    0.0000 C   0  0
    7.6340   -6.3760    0.0000 C   0  0
    7.6340   -7.2010    0.0000 C   0  0
    6.9200   -7.6140    0.0000 C   0  0
    6.2050   -7.2010    0.0000 C   0  0
    6.2050   -6.3760    0.0000 C   0  0
    5.4910   -5.9640    0.0000 C   0  0
    5.4910   -5.1380    0.0000 C   0  0
    6.2050   -4.7260    0.0000 C   0  0
    6.2050   -3.9010    0.0000 C   0  0
    6.9200   -3.4880    0.0000 C   0  0
    7.6340   -3.9010    0.0000 C   0  0
    8.3480   -3.4880    0.0000 C   0  0
    9.0630   -3.9010    0.0000 C   0  0
    9.7770   -3.4880    0.0000 C   0  0
   10.4920   -3.9010    0.0000 C   0  0
   11.2060   -3.4880    0.0000 C   0  0
   11.9210   -3.9010    0.0000 C   0  0
   11.9210   -4.7260    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07749

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14434

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   13.2550   -9.9630    0.0000 O   0  0
   12.5410  -10.3760    0.0000 C   0  0
   11.8260   -9.9630    0.0000 C   0  0  2  0  0  0
   11.8260   -9.1380    0.0000 C   0  0
   11.1120   -8.7260    0.0000 O   0  0
   11.1120  -10.3760    0.0000 O   0  0
   16.8280   -8.7260    0.0000 C   0  0
   16.1130   -9.1380    0.0000 C   0  0
   15.3990   -8.7260    0.0000 C   0  0
   15.3990   -7.9010    0.0000 C   0  0
   16.1130   -7.4880    0.0000 C   0  0
   16.1130   -6.6630    0.0000 C   0  0
   16.8280   -6.2510    0.0000 C   0  0
   17.5420   -6.6630    0.0000 C   0  0
   18.2570   -6.2510    0.0000 C   0  0
   18.9710   -6.6630    0.0000 C   0  0
   18.9710   -7.4880    0.0000 C   0  0
   19.6860   -7.9010    0.0000 C   0  0
   19.6860   -8.7260    0.0000 C   0  0
   18.9710   -9.1380    0.0000 C   0  0
   18.9710   -9.9630    0.0000 C   0  0
   18.2570  -10.3760    0.0000 C   0  0
   17.5420   -9.9630    0.0000 C   0  0
   16.8280  -10.3760    0.0000 C   0  0
   16.1130   -9.9630    0.0000 C   0  0
   15.3990  -10.3760    0.0000 C   0  0
   14.6840   -9.9630    0.0000 C   0  0
   13.9700  -10.3760    0.0000 C   0  0
   13.9700  -11.2010    0.0000 O   0  0
    7.5400  -11.6130    0.0000 C   0  0
    8.2540  -11.2010    0.0000 C   0  0
    8.9680  -11.6130    0.0000 C   0  0
    8.9680  -12.4380    0.0000 C   0  0
    9.6830  -12.8510    0.0000 C   0  0
    9.6830  -13.6760    0.0000 C   0  0
    8.9680  -14.0880    0.0000 C   0  0
    8.2540  -13.6760    0.0000 C   0  0
    7.5400  -14.0880    0.0000 C   0  0
    6.8250  -13.6760    0.0000 C   0  0
    6.8250  -12.8510    0.0000 C   0  0
    6.1110  -12.4380    0.0000 C   0  0
    6.1110  -11.6130    0.0000 C   0  0
    6.8250  -11.2010    0.0000 C   0  0
    6.8250  -10.3760    0.0000 C   0  0
    7.5400   -9.9630    0.0000 C   0  0
    8.2540  -10.3760    0.0000 C   0  0
    8.9680   -9.9630    0.0000 C   0  0
    9.6830  -10.3760    0.0000 C   0  0
   10.3980   -9.9630    0.0000 C   0  0
   10.3980   -9.1380    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07750

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14435

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.8450   -2.1630    0.0000 O   0  0
   15.1310   -1.7510    0.0000 C   0  0
   14.4160   -2.1630    0.0000 C   0  0  2  0  0  0
   14.4160   -2.9880    0.0000 C   0  0
   15.1310   -3.4010    0.0000 O   0  0
   13.7020   -1.7510    0.0000 O   0  0
   15.1310    4.0240    0.0000 C   0  0
   15.1310    3.1990    0.0000 C   0  0
   15.8450    2.7870    0.0000 C   0  0
   15.8450    1.9620    0.0000 C   0  0
   15.1310    1.5490    0.0000 C   0  0
   15.1310    0.7240    0.0000 C   0  0
   15.8450    0.3120    0.0000 C   0  0
   16.5600    0.7240    0.0000 C   0  0
   16.5600    1.5490    0.0000 C   0  0
   17.2740    1.9620    0.0000 C   0  0
   17.9890    1.5490    0.0000 C   0  0
   18.7030    1.9620    0.0000 C   0  0
   19.4180    1.5490    0.0000 C   0  0
   19.4180    0.7240    0.0000 C   0  0
   20.1320    0.3120    0.0000 C   0  0
   20.1320   -0.5130    0.0000 C   0  0
   19.4180   -0.9260    0.0000 C   0  0
   19.4180   -1.7510    0.0000 C   0  0
   18.7030   -2.1630    0.0000 C   0  0
   17.9890   -1.7510    0.0000 C   0  0
   17.2740   -2.1630    0.0000 C   0  0
   16.5600   -1.7510    0.0000 C   0  0
   16.5600   -0.9260    0.0000 O   0  0
   10.8440   -4.2260    0.0000 C   0  0
   10.1300   -4.6380    0.0000 C   0  0
   10.1300   -5.4630    0.0000 C   0  0
    9.4150   -5.8760    0.0000 C   0  0
    8.7000   -5.4630    0.0000 C   0  0
    7.9860   -5.8760    0.0000 C   0  0
    7.2720   -5.4630    0.0000 C   0  0
    7.2720   -4.6380    0.0000 C   0  0
    6.5570   -4.2260    0.0000 C   0  0
    6.5570   -3.4010    0.0000 C   0  0
    7.2720   -2.9880    0.0000 C   0  0
    7.2720   -2.1630    0.0000 C   0  0
    7.9860   -1.7510    0.0000 C   0  0
    8.7000   -2.1630    0.0000 C   0  0
    9.4150   -1.7510    0.0000 C   0  0
   10.1300   -2.1630    0.0000 C   0  0
   10.8440   -1.7510    0.0000 C   0  0
   11.5580   -2.1630    0.0000 C   0  0
   12.2730   -1.7510    0.0000 C   0  0
   12.9870   -2.1630    0.0000 C   0  0
   12.9870   -2.9880    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07751
HMDB07780

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14436

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   13.1580  -10.0270    0.0000 O   0  0
   12.4440  -10.4400    0.0000 C   0  0
   11.7290  -10.0270    0.0000 C   0  0  2  0  0  0
   11.7290   -9.2020    0.0000 C   0  0
   11.0150   -8.7900    0.0000 O   0  0
   11.0150  -10.4400    0.0000 O   0  0
   16.7310   -8.7900    0.0000 C   0  0
   16.0160   -9.2020    0.0000 C   0  0
   15.3020   -8.7900    0.0000 C   0  0
   15.3020   -7.9650    0.0000 C   0  0
   16.0160   -7.5520    0.0000 C   0  0
   16.0160   -6.7270    0.0000 C   0  0
   16.7310   -6.3150    0.0000 C   0  0
   17.4450   -6.7270    0.0000 C   0  0
   18.1600   -6.3150    0.0000 C   0  0
   18.8740   -6.7270    0.0000 C   0  0
   18.8740   -7.5520    0.0000 C   0  0
   19.5880   -7.9650    0.0000 C   0  0
   19.5880   -8.7900    0.0000 C   0  0
   18.8740   -9.2020    0.0000 C   0  0
   18.8740  -10.0270    0.0000 C   0  0
   18.1600  -10.4400    0.0000 C   0  0
   17.4450  -10.0270    0.0000 C   0  0
   16.7310  -10.4400    0.0000 C   0  0
   16.0160  -10.0270    0.0000 C   0  0
   15.3020  -10.4400    0.0000 C   0  0
   14.5870  -10.0270    0.0000 C   0  0
   13.8730  -10.4400    0.0000 C   0  0
   13.8730  -11.2650    0.0000 O   0  0
    8.8720  -11.6770    0.0000 C   0  0
    9.5860  -11.2650    0.0000 C   0  0
   10.3000  -11.6770    0.0000 C   0  0
   10.3000  -12.5020    0.0000 C   0  0
    9.5860  -12.9150    0.0000 C   0  0
    9.5860  -13.7400    0.0000 C   0  0
    8.8720  -14.1520    0.0000 C   0  0
    8.1570  -13.7400    0.0000 C   0  0
    7.4420  -14.1520    0.0000 C   0  0
    6.7280  -13.7400    0.0000 C   0  0
    6.7280  -12.9150    0.0000 C   0  0
    6.0140  -12.5020    0.0000 C   0  0
    6.0140  -11.6770    0.0000 C   0  0
    6.7280  -11.2650    0.0000 C   0  0
    6.7280  -10.4400    0.0000 C   0  0
    7.4420  -10.0270    0.0000 C   0  0
    8.1570  -10.4400    0.0000 C   0  0
    8.8720  -10.0270    0.0000 C   0  0
    9.5860  -10.4400    0.0000 C   0  0
   10.3000  -10.0270    0.0000 C   0  0
   10.3000   -9.2020    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07752

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14437

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.3070   -2.1290    0.0000 O   0  0
   15.5920   -1.7170    0.0000 C   0  0
   14.8780   -2.1290    0.0000 C   0  0  2  0  0  0
   14.8780   -2.9540    0.0000 C   0  0
   14.1630   -3.3670    0.0000 O   0  0
   14.1630   -1.7170    0.0000 O   0  0
   22.7370    1.5830    0.0000 C   0  0
   22.0220    1.9960    0.0000 C   0  0
   21.3080    1.5830    0.0000 C   0  0
   20.5940    1.9960    0.0000 C   0  0
   20.5940    2.8210    0.0000 C   0  0
   19.8790    3.2330    0.0000 C   0  0
   19.1650    2.8210    0.0000 C   0  0
   19.1650    1.9960    0.0000 C   0  0
   18.4500    1.5830    0.0000 C   0  0
   18.4500    0.7580    0.0000 C   0  0
   19.1650    0.3460    0.0000 C   0  0
   19.8790    0.7580    0.0000 C   0  0
   20.5940    0.3460    0.0000 C   0  0
   20.5940   -0.4790    0.0000 C   0  0
   21.3080   -0.8920    0.0000 C   0  0
   21.3080   -1.7170    0.0000 C   0  0
   20.5940   -2.1290    0.0000 C   0  0
   19.8790   -1.7170    0.0000 C   0  0
   19.1650   -2.1290    0.0000 C   0  0
   18.4500   -1.7170    0.0000 C   0  0
   17.7360   -2.1290    0.0000 C   0  0
   17.0210   -1.7170    0.0000 C   0  0
   17.0210   -0.8920    0.0000 O   0  0
   -1.5550   -1.7170    0.0000 C   0  0
   -0.8400   -2.1290    0.0000 C   0  0
   -0.1260   -1.7170    0.0000 C   0  0
    0.5880   -2.1290    0.0000 C   0  0
    1.3030   -1.7170    0.0000 C   0  0
    2.0170   -2.1290    0.0000 C   0  0
    2.7320   -1.7170    0.0000 C   0  0
    3.4460   -2.1290    0.0000 C   0  0
    4.1610   -1.7170    0.0000 C   0  0
    4.8750   -2.1290    0.0000 C   0  0
    5.5900   -1.7170    0.0000 C   0  0
    6.3040   -2.1290    0.0000 C   0  0
    7.0190   -1.7170    0.0000 C   0  0
    7.7330   -2.1290    0.0000 C   0  0
    8.4480   -1.7170    0.0000 C   0  0
    9.1620   -2.1290    0.0000 C   0  0
    9.8760   -1.7170    0.0000 C   0  0
   10.5910   -2.1290    0.0000 C   0  0
   11.3060   -1.7170    0.0000 C   0  0
   12.0200   -2.1290    0.0000 C   0  0
   12.7340   -1.7170    0.0000 C   0  0
   13.4490   -2.1290    0.0000 C   0  0
   13.4490   -2.9540    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:0/0:0)

> <Source_Id>
HMDB07753

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14438

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.2090  -12.1800    0.0000 O   0  0
   14.4950  -12.5920    0.0000 C   0  0
   13.7800  -12.1800    0.0000 C   0  0  2  0  0  0
   13.7800  -11.3550    0.0000 C   0  0
   13.0660  -10.9420    0.0000 O   0  0
   13.0660  -12.5920    0.0000 O   0  0
   18.7820  -10.9420    0.0000 C   0  0
   18.0670  -11.3550    0.0000 C   0  0
   17.3530  -10.9420    0.0000 C   0  0
   17.3530  -10.1180    0.0000 C   0  0
   18.0670   -9.7050    0.0000 C   0  0
   18.0670   -8.8800    0.0000 C   0  0
   18.7820   -8.4680    0.0000 C   0  0
   19.4960   -8.8800    0.0000 C   0  0
   20.2110   -8.4680    0.0000 C   0  0
   20.9250   -8.8800    0.0000 C   0  0
   20.9250   -9.7050    0.0000 C   0  0
   21.6400  -10.1180    0.0000 C   0  0
   21.6400  -10.9420    0.0000 C   0  0
   20.9250  -11.3550    0.0000 C   0  0
   20.9250  -12.1800    0.0000 C   0  0
   20.2110  -12.5920    0.0000 C   0  0
   19.4960  -12.1800    0.0000 C   0  0
   18.7820  -12.5920    0.0000 C   0  0
   18.0670  -12.1800    0.0000 C   0  0
   17.3530  -12.5920    0.0000 C   0  0
   16.6380  -12.1800    0.0000 C   0  0
   15.9240  -12.5920    0.0000 C   0  0
   15.9240  -13.4180    0.0000 O   0  0
    5.9210  -17.5420    0.0000 C   0  0
    5.2070  -17.1300    0.0000 C   0  0
    5.2070  -16.3050    0.0000 C   0  0
    4.4920  -15.8920    0.0000 C   0  0
    4.4920  -15.0680    0.0000 C   0  0
    3.7780  -14.6550    0.0000 C   0  0
    3.7780  -13.8300    0.0000 C   0  0
    3.0630  -13.4180    0.0000 C   0  0
    3.0630  -12.5920    0.0000 C   0  0
    3.7780  -12.1800    0.0000 C   0  0
    4.4920  -12.5920    0.0000 C   0  0
    5.2070  -12.1800    0.0000 C   0  0
    5.9210  -12.5920    0.0000 C   0  0
    6.6360  -12.1800    0.0000 C   0  0
    7.3500  -12.5920    0.0000 C   0  0
    8.0650  -12.1800    0.0000 C   0  0
    8.7790  -12.5920    0.0000 C   0  0
    9.4940  -12.1800    0.0000 C   0  0
   10.2080  -12.5920    0.0000 C   0  0
   10.9230  -12.1800    0.0000 C   0  0
   11.6370  -12.5920    0.0000 C   0  0
   12.3520  -12.1800    0.0000 C   0  0
   12.3520  -11.3550    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07754

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14439

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.3730  -12.2470    0.0000 O   0  0
   14.6580  -12.6600    0.0000 C   0  0
   13.9440  -12.2470    0.0000 C   0  0  2  0  0  0
   13.9440  -11.4220    0.0000 C   0  0
   13.2300  -11.0100    0.0000 O   0  0
   13.2300  -12.6600    0.0000 O   0  0
   18.9450  -11.0100    0.0000 C   0  0
   18.2310  -11.4220    0.0000 C   0  0
   17.5160  -11.0100    0.0000 C   0  0
   17.5160  -10.1850    0.0000 C   0  0
   18.2310   -9.7720    0.0000 C   0  0
   18.2310   -8.9470    0.0000 C   0  0
   18.9450   -8.5350    0.0000 C   0  0
   19.6600   -8.9470    0.0000 C   0  0
   20.3740   -8.5350    0.0000 C   0  0
   21.0890   -8.9470    0.0000 C   0  0
   21.0890   -9.7720    0.0000 C   0  0
   21.8030  -10.1850    0.0000 C   0  0
   21.8030  -11.0100    0.0000 C   0  0
   21.0890  -11.4220    0.0000 C   0  0
   21.0890  -12.2470    0.0000 C   0  0
   20.3740  -12.6600    0.0000 C   0  0
   19.6600  -12.2470    0.0000 C   0  0
   18.9450  -12.6600    0.0000 C   0  0
   18.2310  -12.2470    0.0000 C   0  0
   17.5160  -12.6600    0.0000 C   0  0
   16.8020  -12.2470    0.0000 C   0  0
   16.0870  -12.6600    0.0000 C   0  0
   16.0870  -13.4850    0.0000 O   0  0
    6.0850  -15.1350    0.0000 C   0  0
    5.3700  -14.7220    0.0000 C   0  0
    4.6560  -15.1350    0.0000 C   0  0
    3.9410  -14.7220    0.0000 C   0  0
    3.2270  -15.1350    0.0000 C   0  0
    2.5120  -14.7220    0.0000 C   0  0
    2.5120  -13.8970    0.0000 C   0  0
    3.2270  -13.4850    0.0000 C   0  0
    3.2270  -12.6600    0.0000 C   0  0
    3.9410  -12.2470    0.0000 C   0  0
    4.6560  -12.6600    0.0000 C   0  0
    5.3700  -12.2470    0.0000 C   0  0
    6.0850  -12.6600    0.0000 C   0  0
    6.7990  -12.2470    0.0000 C   0  0
    7.5140  -12.6600    0.0000 C   0  0
    8.2280  -12.2470    0.0000 C   0  0
    8.9430  -12.6600    0.0000 C   0  0
    9.6570  -12.2470    0.0000 C   0  0
   10.3720  -12.6600    0.0000 C   0  0
   11.0860  -12.2470    0.0000 C   0  0
   11.8000  -12.6600    0.0000 C   0  0
   12.5150  -12.2470    0.0000 C   0  0
   12.5150  -11.4220    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07755

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14440

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   13.6780  -10.3810    0.0000 O   0  0
   12.9630  -10.7940    0.0000 C   0  0
   12.2490  -10.3810    0.0000 C   0  0  2  0  0  0
   12.2490   -9.5560    0.0000 C   0  0
   11.5340   -9.1440    0.0000 O   0  0
   11.5340  -10.7940    0.0000 O   0  0
   17.2500   -9.1440    0.0000 C   0  0
   16.5360   -9.5560    0.0000 C   0  0
   15.8210   -9.1440    0.0000 C   0  0
   15.8210   -8.3190    0.0000 C   0  0
   16.5360   -7.9060    0.0000 C   0  0
   16.5360   -7.0810    0.0000 C   0  0
   17.2500   -6.6690    0.0000 C   0  0
   17.9650   -7.0810    0.0000 C   0  0
   18.6790   -6.6690    0.0000 C   0  0
   19.3940   -7.0810    0.0000 C   0  0
   19.3940   -7.9060    0.0000 C   0  0
   20.1080   -8.3190    0.0000 C   0  0
   20.1080   -9.1440    0.0000 C   0  0
   19.3940   -9.5560    0.0000 C   0  0
   19.3940  -10.3810    0.0000 C   0  0
   18.6790  -10.7940    0.0000 C   0  0
   17.9650  -10.3810    0.0000 C   0  0
   17.2500  -10.7940    0.0000 C   0  0
   16.5360  -10.3810    0.0000 C   0  0
   15.8210  -10.7940    0.0000 C   0  0
   15.1070  -10.3810    0.0000 C   0  0
   14.3920  -10.7940    0.0000 C   0  0
   14.3920  -11.6190    0.0000 O   0  0
    6.5330  -12.0310    0.0000 C   0  0
    7.2480  -11.6190    0.0000 C   0  0
    7.9620  -12.0310    0.0000 C   0  0
    7.9620  -12.8560    0.0000 C   0  0
    8.6760  -13.2690    0.0000 C   0  0
    8.6760  -14.0940    0.0000 C   0  0
    7.9620  -14.5060    0.0000 C   0  0
    7.2480  -14.0940    0.0000 C   0  0
    6.5330  -14.5060    0.0000 C   0  0
    5.8190  -14.0940    0.0000 C   0  0
    5.8190  -13.2690    0.0000 C   0  0
    5.1040  -12.8560    0.0000 C   0  0
    5.1040  -12.0310    0.0000 C   0  0
    5.8190  -11.6190    0.0000 C   0  0
    5.8190  -10.7940    0.0000 C   0  0
    6.5330  -10.3810    0.0000 C   0  0
    7.2480  -10.7940    0.0000 C   0  0
    7.9620  -10.3810    0.0000 C   0  0
    8.6760  -10.7940    0.0000 C   0  0
    9.3910  -10.3810    0.0000 C   0  0
   10.1060  -10.7940    0.0000 C   0  0
   10.8200  -10.3810    0.0000 C   0  0
   10.8200   -9.5560    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07756

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14441

> <Molecular_Formula>
C47H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.553625

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   13.8600   -5.0790    0.0000 O   0  0
   13.1460   -4.6670    0.0000 C   0  0
   12.4310   -5.0790    0.0000 C   0  0  2  0  0  0
   12.4310   -5.9040    0.0000 C   0  0
   13.1460   -6.3170    0.0000 O   0  0
   11.7160   -4.6670    0.0000 O   0  0
   22.4340   -5.0790    0.0000 C   0  0
   22.4340   -5.9040    0.0000 C   0  0
   23.1480   -6.3170    0.0000 C   0  0
   23.1480   -7.1420    0.0000 C   0  0
   22.4340   -7.5540    0.0000 C   0  0
   22.4340   -8.3790    0.0000 C   0  0
   21.7190   -8.7920    0.0000 C   0  0
   21.0050   -8.3790    0.0000 C   0  0
   20.2900   -8.7920    0.0000 C   0  0
   19.5760   -8.3790    0.0000 C   0  0
   19.5760   -7.5540    0.0000 C   0  0
   20.2900   -7.1420    0.0000 C   0  0
   20.2900   -6.3170    0.0000 C   0  0
   19.5760   -5.9040    0.0000 C   0  0
   19.5760   -5.0790    0.0000 C   0  0
   18.8610   -4.6670    0.0000 C   0  0
   18.1470   -5.0790    0.0000 C   0  0
   17.4320   -4.6670    0.0000 C   0  0
   16.7180   -5.0790    0.0000 C   0  0
   16.0030   -4.6670    0.0000 C   0  0
   15.2890   -5.0790    0.0000 C   0  0
   14.5740   -4.6670    0.0000 C   0  0
   14.5740   -3.8420    0.0000 O   0  0
    5.2860  -10.8540    0.0000 C   0  0
    5.2860  -10.0290    0.0000 C   0  0
    4.5720   -9.6170    0.0000 C   0  0
    4.5720   -8.7920    0.0000 C   0  0
    3.8570   -8.3790    0.0000 C   0  0
    3.8570   -7.5540    0.0000 C   0  0
    4.5720   -7.1420    0.0000 C   0  0
    5.2860   -7.5540    0.0000 C   0  0
    5.2860   -8.3790    0.0000 C   0  0
    6.0010   -8.7920    0.0000 C   0  0
    6.7150   -8.3790    0.0000 C   0  0
    7.4300   -8.7920    0.0000 C   0  0
    8.1440   -8.3790    0.0000 C   0  0
    8.1440   -7.5540    0.0000 C   0  0
    7.4300   -7.1420    0.0000 C   0  0
    7.4300   -6.3170    0.0000 C   0  0
    8.1440   -5.9040    0.0000 C   0  0
    8.1440   -5.0790    0.0000 C   0  0
    8.8590   -4.6670    0.0000 C   0  0
    9.5730   -5.0790    0.0000 C   0  0
   10.2880   -4.6670    0.0000 C   0  0
   11.0020   -5.0790    0.0000 C   0  0
   11.0020   -5.9040    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07757

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14442

> <Molecular_Formula>
C47H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.537975

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.5880   -5.8710    0.0000 O   0  0
   13.8740   -6.2830    0.0000 C   0  0
   13.1600   -5.8710    0.0000 C   0  0  2  0  0  0
   13.1600   -5.0460    0.0000 C   0  0
   12.4450   -4.6330    0.0000 O   0  0
   12.4450   -6.2830    0.0000 O   0  0
   18.1610   -4.6330    0.0000 C   0  0
   17.4460   -5.0460    0.0000 C   0  0
   16.7320   -4.6330    0.0000 C   0  0
   16.7320   -3.8080    0.0000 C   0  0
   17.4460   -3.3960    0.0000 C   0  0
   17.4460   -2.5710    0.0000 C   0  0
   18.1610   -2.1580    0.0000 C   0  0
   18.8750   -2.5710    0.0000 C   0  0
   19.5900   -2.1580    0.0000 C   0  0
   20.3040   -2.5710    0.0000 C   0  0
   20.3040   -3.3960    0.0000 C   0  0
   21.0190   -3.8080    0.0000 C   0  0
   21.0190   -4.6330    0.0000 C   0  0
   20.3040   -5.0460    0.0000 C   0  0
   20.3040   -5.8710    0.0000 C   0  0
   19.5900   -6.2830    0.0000 C   0  0
   18.8750   -5.8710    0.0000 C   0  0
   18.1610   -6.2830    0.0000 C   0  0
   17.4460   -5.8710    0.0000 C   0  0
   16.7320   -6.2830    0.0000 C   0  0
   16.0170   -5.8710    0.0000 C   0  0
   15.3030   -6.2830    0.0000 C   0  0
   15.3030   -7.1080    0.0000 O   0  0
    8.8730   -7.5210    0.0000 C   0  0
    9.5870   -7.1080    0.0000 C   0  0
   10.3020   -7.5210    0.0000 C   0  0
   10.3020   -8.3460    0.0000 C   0  0
    9.5870   -8.7580    0.0000 C   0  0
    9.5870   -9.5830    0.0000 C   0  0
    8.8730   -9.9960    0.0000 C   0  0
    8.1580   -9.5830    0.0000 C   0  0
    7.4440   -9.9960    0.0000 C   0  0
    6.7290   -9.5830    0.0000 C   0  0
    6.7290   -8.7580    0.0000 C   0  0
    6.0150   -8.3460    0.0000 C   0  0
    6.0150   -7.5210    0.0000 C   0  0
    6.7290   -7.1080    0.0000 C   0  0
    6.7290   -6.2830    0.0000 C   0  0
    7.4440   -5.8710    0.0000 C   0  0
    8.1580   -6.2830    0.0000 C   0  0
    8.8730   -5.8710    0.0000 C   0  0
    9.5870   -6.2830    0.0000 C   0  0
   10.3020   -5.8710    0.0000 C   0  0
   11.0160   -6.2830    0.0000 C   0  0
   11.7310   -5.8710    0.0000 C   0  0
   11.7310   -5.0460    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010303

> <Source_Id>
HMDB07758
LMGL02010303

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14443

> <Molecular_Formula>
C47H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.537975

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   13.9530   -5.1260    0.0000 O   0  0
   13.2390   -4.7130    0.0000 C   0  0
   12.5240   -5.1260    0.0000 C   0  0  2  0  0  0
   12.5240   -5.9500    0.0000 C   0  0
   13.2390   -6.3630    0.0000 O   0  0
   11.8100   -4.7130    0.0000 O   0  0
   22.5270   -5.1260    0.0000 C   0  0
   22.5270   -5.9500    0.0000 C   0  0
   23.2420   -6.3630    0.0000 C   0  0
   23.2420   -7.1880    0.0000 C   0  0
   22.5270   -7.6000    0.0000 C   0  0
   22.5270   -8.4260    0.0000 C   0  0
   21.8120   -8.8380    0.0000 C   0  0
   21.0980   -8.4260    0.0000 C   0  0
   20.3840   -8.8380    0.0000 C   0  0
   19.6690   -8.4260    0.0000 C   0  0
   19.6690   -7.6000    0.0000 C   0  0
   20.3840   -7.1880    0.0000 C   0  0
   20.3840   -6.3630    0.0000 C   0  0
   19.6690   -5.9500    0.0000 C   0  0
   19.6690   -5.1260    0.0000 C   0  0
   18.9550   -4.7130    0.0000 C   0  0
   18.2400   -5.1260    0.0000 C   0  0
   17.5260   -4.7130    0.0000 C   0  0
   16.8110   -5.1260    0.0000 C   0  0
   16.0970   -4.7130    0.0000 C   0  0
   15.3820   -5.1260    0.0000 C   0  0
   14.6680   -4.7130    0.0000 C   0  0
   14.6680   -3.8880    0.0000 O   0  0
    3.9510  -10.9000    0.0000 C   0  0
    3.9510  -10.0760    0.0000 C   0  0
    3.2360   -9.6630    0.0000 C   0  0
    3.2360   -8.8380    0.0000 C   0  0
    3.9510   -8.4260    0.0000 C   0  0
    3.9510   -7.6000    0.0000 C   0  0
    4.6650   -7.1880    0.0000 C   0  0
    5.3800   -7.6000    0.0000 C   0  0
    5.3800   -8.4260    0.0000 C   0  0
    6.0940   -8.8380    0.0000 C   0  0
    6.8090   -8.4260    0.0000 C   0  0
    7.5230   -8.8380    0.0000 C   0  0
    8.2380   -8.4260    0.0000 C   0  0
    8.2380   -7.6000    0.0000 C   0  0
    7.5230   -7.1880    0.0000 C   0  0
    7.5230   -6.3630    0.0000 C   0  0
    8.2380   -5.9500    0.0000 C   0  0
    8.2380   -5.1260    0.0000 C   0  0
    8.9520   -4.7130    0.0000 C   0  0
    9.6660   -5.1260    0.0000 C   0  0
   10.3810   -4.7130    0.0000 C   0  0
   11.0960   -5.1260    0.0000 C   0  0
   11.0960   -5.9500    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010305

> <Source_Id>
HMDB07759
LMGL02010305

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14444

> <Molecular_Formula>
C47H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.522325

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.6660   -1.7000    0.0000 O   0  0
   15.9510   -1.2870    0.0000 C   0  0
   15.2370   -1.7000    0.0000 C   0  0  2  0  0  0
   15.2370   -2.5250    0.0000 C   0  0
   14.5220   -2.9370    0.0000 O   0  0
   14.5220   -1.2870    0.0000 O   0  0
   23.0960    2.0130    0.0000 C   0  0
   22.3810    2.4250    0.0000 C   0  0
   21.6670    2.0130    0.0000 C   0  0
   20.9520    2.4250    0.0000 C   0  0
   20.9520    3.2500    0.0000 C   0  0
   20.2380    3.6630    0.0000 C   0  0
   19.5230    3.2500    0.0000 C   0  0
   19.5230    2.4250    0.0000 C   0  0
   18.8090    2.0130    0.0000 C   0  0
   18.8090    1.1880    0.0000 C   0  0
   19.5230    0.7750    0.0000 C   0  0
   20.2380    1.1880    0.0000 C   0  0
   20.9520    0.7750    0.0000 C   0  0
   20.9520   -0.0500    0.0000 C   0  0
   21.6670   -0.4620    0.0000 C   0  0
   21.6670   -1.2870    0.0000 C   0  0
   20.9520   -1.7000    0.0000 C   0  0
   20.2380   -1.2870    0.0000 C   0  0
   19.5230   -1.7000    0.0000 C   0  0
   18.8090   -1.2870    0.0000 C   0  0
   18.0940   -1.7000    0.0000 C   0  0
   17.3800   -1.2870    0.0000 C   0  0
   17.3800   -0.4620    0.0000 O   0  0
   -2.6250   -1.2870    0.0000 C   0  0
   -1.9110   -1.7000    0.0000 C   0  0
   -1.1960   -1.2870    0.0000 C   0  0
   -0.4820   -1.7000    0.0000 C   0  0
    0.2330   -1.2870    0.0000 C   0  0
    0.9470   -1.7000    0.0000 C   0  0
    1.6620   -1.2870    0.0000 C   0  0
    2.3760   -1.7000    0.0000 C   0  0
    3.0910   -1.2870    0.0000 C   0  0
    3.8050   -1.7000    0.0000 C   0  0
    4.5200   -1.2870    0.0000 C   0  0
    5.2340   -1.7000    0.0000 C   0  0
    5.9480   -1.2870    0.0000 C   0  0
    6.6630   -1.7000    0.0000 C   0  0
    7.3770   -1.2870    0.0000 C   0  0
    8.0920   -1.7000    0.0000 C   0  0
    8.8060   -1.2870    0.0000 C   0  0
    9.5210   -1.7000    0.0000 C   0  0
   10.2350   -1.2870    0.0000 C   0  0
   10.9500   -1.7000    0.0000 C   0  0
   11.6640   -1.2870    0.0000 C   0  0
   12.3790   -1.7000    0.0000 C   0  0
   13.0930   -1.2870    0.0000 C   0  0
   13.8080   -1.7000    0.0000 C   0  0
   13.8080   -2.5250    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/24:0/0:0)

> <Source_Id>
HMDB07760

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14445

> <Molecular_Formula>
C49H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.647525

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.5730  -12.6060    0.0000 O   0  0
   14.8590  -13.0190    0.0000 C   0  0
   14.1440  -12.6060    0.0000 C   0  0  2  0  0  0
   14.1440  -11.7810    0.0000 C   0  0
   13.4300  -11.3690    0.0000 O   0  0
   13.4300  -13.0190    0.0000 O   0  0
   19.1460  -11.3690    0.0000 C   0  0
   18.4310  -11.7810    0.0000 C   0  0
   17.7170  -11.3690    0.0000 C   0  0
   17.7170  -10.5440    0.0000 C   0  0
   18.4310  -10.1310    0.0000 C   0  0
   18.4310   -9.3060    0.0000 C   0  0
   19.1460   -8.8940    0.0000 C   0  0
   19.8600   -9.3060    0.0000 C   0  0
   20.5750   -8.8940    0.0000 C   0  0
   21.2890   -9.3060    0.0000 C   0  0
   21.2890  -10.1310    0.0000 C   0  0
   22.0040  -10.5440    0.0000 C   0  0
   22.0040  -11.3690    0.0000 C   0  0
   21.2890  -11.7810    0.0000 C   0  0
   21.2890  -12.6060    0.0000 C   0  0
   20.5750  -13.0190    0.0000 C   0  0
   19.8600  -12.6060    0.0000 C   0  0
   19.1460  -13.0190    0.0000 C   0  0
   18.4310  -12.6060    0.0000 C   0  0
   17.7170  -13.0190    0.0000 C   0  0
   17.0020  -12.6060    0.0000 C   0  0
   16.2880  -13.0190    0.0000 C   0  0
   16.2880  -13.8440    0.0000 O   0  0
    4.8560  -17.9690    0.0000 C   0  0
    4.1420  -17.5560    0.0000 C   0  0
    4.1420  -16.7310    0.0000 C   0  0
    3.4270  -16.3190    0.0000 C   0  0
    3.4270  -15.4940    0.0000 C   0  0
    2.7130  -15.0810    0.0000 C   0  0
    2.7130  -14.2560    0.0000 C   0  0
    1.9980  -13.8440    0.0000 C   0  0
    1.9980  -13.0190    0.0000 C   0  0
    2.7130  -12.6060    0.0000 C   0  0
    3.4270  -13.0190    0.0000 C   0  0
    4.1420  -12.6060    0.0000 C   0  0
    4.8560  -13.0190    0.0000 C   0  0
    5.5710  -12.6060    0.0000 C   0  0
    6.2850  -13.0190    0.0000 C   0  0
    7.0000  -12.6060    0.0000 C   0  0
    7.7140  -13.0190    0.0000 C   0  0
    8.4290  -12.6060    0.0000 C   0  0
    9.1430  -13.0190    0.0000 C   0  0
    9.8580  -12.6060    0.0000 C   0  0
   10.5720  -13.0190    0.0000 C   0  0
   11.2860  -12.6060    0.0000 C   0  0
   12.0010  -13.0190    0.0000 C   0  0
   12.7160  -12.6060    0.0000 C   0  0
   12.7160  -11.7810    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07761

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14446

> <Molecular_Formula>
C49H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.631875

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.5320   -0.4410    0.0000 O   0  0
   15.8180   -0.0280    0.0000 C   0  0
   15.1030   -0.4410    0.0000 C   0  0  2  0  0  0
   15.1030   -1.2660    0.0000 C   0  0
   14.3890   -1.6780    0.0000 O   0  0
   14.3890   -0.0280    0.0000 O   0  0
   15.8180    5.7470    0.0000 C   0  0
   15.8180    4.9220    0.0000 C   0  0
   16.5320    4.5090    0.0000 C   0  0
   16.5320    3.6840    0.0000 C   0  0
   15.8180    3.2720    0.0000 C   0  0
   15.8180    2.4470    0.0000 C   0  0
   16.5320    2.0340    0.0000 C   0  0
   17.2470    2.4470    0.0000 C   0  0
   17.2470    3.2720    0.0000 C   0  0
   17.9610    3.6840    0.0000 C   0  0
   18.6760    3.2720    0.0000 C   0  0
   19.3900    3.6840    0.0000 C   0  0
   20.1050    3.2720    0.0000 C   0  0
   20.1050    2.4470    0.0000 C   0  0
   20.8190    2.0340    0.0000 C   0  0
   20.8190    1.2090    0.0000 C   0  0
   20.1050    0.7970    0.0000 C   0  0
   20.1050   -0.0280    0.0000 C   0  0
   19.3900   -0.4410    0.0000 C   0  0
   18.6760   -0.0280    0.0000 C   0  0
   17.9610   -0.4410    0.0000 C   0  0
   17.2470   -0.0280    0.0000 C   0  0
   17.2470    0.7970    0.0000 O   0  0
    4.3860   -0.0280    0.0000 C   0  0
    5.1010   -0.4410    0.0000 C   0  0
    5.8150   -0.0280    0.0000 C   0  0
    6.5300   -0.4410    0.0000 C   0  0
    7.2440   -0.0280    0.0000 C   0  0
    7.9590   -0.4410    0.0000 C   0  0
    8.6730   -0.0280    0.0000 C   0  0
    9.3880   -0.4410    0.0000 C   0  0
   10.1020   -0.0280    0.0000 C   0  0
   10.8160   -0.4410    0.0000 C   0  0
   11.5310   -0.0280    0.0000 C   0  0
   12.2450   -0.4410    0.0000 C   0  0
   12.9600   -0.0280    0.0000 C   0  0
   13.6740   -0.4410    0.0000 C   0  0
   13.6740   -1.2660    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0/0:0)

> <Source_Id>
HMDB07762

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14447

> <Molecular_Formula>
C39H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   15.1070   -8.6940    0.0000 O   0  0
   14.3930   -9.1070    0.0000 C   0  0
   13.6780   -8.6940    0.0000 C   0  0  2  0  0  0
   13.6780   -7.8700    0.0000 C   0  0
   14.3930   -7.4570    0.0000 O   0  0
   12.9640   -9.1070    0.0000 O   0  0
   14.3930  -14.8820    0.0000 C   0  0
   14.3930  -14.0570    0.0000 C   0  0
   13.6780  -13.6440    0.0000 C   0  0
   13.6780  -12.8200    0.0000 C   0  0
   14.3930  -12.4070    0.0000 C   0  0
   14.3930  -11.5820    0.0000 C   0  0
   15.1070  -11.1700    0.0000 C   0  0
   15.8220  -11.5820    0.0000 C   0  0
   16.5360  -11.1700    0.0000 C   0  0
   17.2510  -11.5820    0.0000 C   0  0
   17.2510  -12.4070    0.0000 C   0  0
   17.9650  -12.8200    0.0000 C   0  0
   18.6800  -12.4070    0.0000 C   0  0
   18.6800  -11.5820    0.0000 C   0  0
   19.3940  -11.1700    0.0000 C   0  0
   19.3940  -10.3440    0.0000 C   0  0
   18.6800   -9.9320    0.0000 C   0  0
   18.6800   -9.1070    0.0000 C   0  0
   17.9650   -8.6940    0.0000 C   0  0
   17.2510   -9.1070    0.0000 C   0  0
   16.5360   -8.6940    0.0000 C   0  0
   15.8220   -9.1070    0.0000 C   0  0
   15.8220   -9.9320    0.0000 O   0  0
    3.6760  -10.3440    0.0000 C   0  0
    4.3900   -9.9320    0.0000 C   0  0
    5.1050  -10.3440    0.0000 C   0  0
    5.8190   -9.9320    0.0000 C   0  0
    6.5340  -10.3440    0.0000 C   0  0
    7.2480   -9.9320    0.0000 C   0  0
    7.2480   -9.1070    0.0000 C   0  0
    7.9620   -8.6940    0.0000 C   0  0
    8.6770   -9.1070    0.0000 C   0  0
    9.3910   -8.6940    0.0000 C   0  0
   10.1060   -9.1070    0.0000 C   0  0
   10.8200   -8.6940    0.0000 C   0  0
   11.5350   -9.1070    0.0000 C   0  0
   12.2490   -8.6940    0.0000 C   0  0
   12.2490   -7.8700    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07763

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14448

> <Molecular_Formula>
C39H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.459725

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   17.8710   -9.8560    0.0000 O   0  0
   17.1560  -10.2680    0.0000 C   0  0
   16.4420   -9.8560    0.0000 C   0  0  2  0  0  0
   16.4420   -9.0310    0.0000 C   0  0
   15.7270   -8.6180    0.0000 O   0  0
   15.7270  -10.2680    0.0000 O   0  0
   23.5860   -4.9060    0.0000 C   0  0
   22.8720   -5.3180    0.0000 C   0  0
   22.8720   -6.1440    0.0000 C   0  0
   22.1580   -6.5560    0.0000 C   0  0
   21.4430   -6.1440    0.0000 C   0  0
   20.7290   -6.5560    0.0000 C   0  0
   20.0140   -6.1440    0.0000 C   0  0
   20.0140   -5.3180    0.0000 C   0  0
   19.3000   -4.9060    0.0000 C   0  0
   18.5850   -5.3180    0.0000 C   0  0
   18.5850   -6.1440    0.0000 C   0  0
   17.8710   -6.5560    0.0000 C   0  0
   17.8710   -7.3810    0.0000 C   0  0
   18.5850   -7.7940    0.0000 C   0  0
   19.3000   -7.3810    0.0000 C   0  0
   20.0140   -7.7940    0.0000 C   0  0
   20.0140   -8.6180    0.0000 C   0  0
   20.7290   -9.0310    0.0000 C   0  0
   20.7290   -9.8560    0.0000 C   0  0
   20.0140  -10.2680    0.0000 C   0  0
   19.3000   -9.8560    0.0000 C   0  0
   18.5850  -10.2680    0.0000 C   0  0
   18.5850  -11.0940    0.0000 O   0  0
    5.0100   -9.8560    0.0000 C   0  0
    5.7250  -10.2680    0.0000 C   0  0
    6.4390   -9.8560    0.0000 C   0  0
    7.1540  -10.2680    0.0000 C   0  0
    7.8680   -9.8560    0.0000 C   0  0
    8.5830  -10.2680    0.0000 C   0  0
    9.2970   -9.8560    0.0000 C   0  0
   10.0120  -10.2680    0.0000 C   0  0
   10.7260   -9.8560    0.0000 C   0  0
   11.4400  -10.2680    0.0000 C   0  0
   12.1550   -9.8560    0.0000 C   0  0
   12.8690  -10.2680    0.0000 C   0  0
   13.5840   -9.8560    0.0000 C   0  0
   14.2980  -10.2680    0.0000 C   0  0
   15.0130   -9.8560    0.0000 C   0  0
   15.0130   -9.0310    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0/0:0)

> <Source_Id>
HMDB07764

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14449

> <Molecular_Formula>
C40H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   15.9440   -4.5270    0.0000 O   0  0
   15.2290   -4.1150    0.0000 C   0  0
   14.5150   -4.5270    0.0000 C   0  0  2  0  0  0
   14.5150   -5.3520    0.0000 C   0  0
   13.8000   -5.7650    0.0000 O   0  0
   13.8000   -4.1150    0.0000 O   0  0
   15.2290    1.6600    0.0000 C   0  0
   15.2290    0.8350    0.0000 C   0  0
   15.9440    0.4230    0.0000 C   0  0
   15.9440   -0.4020    0.0000 C   0  0
   15.2290   -0.8150    0.0000 C   0  0
   15.2290   -1.6400    0.0000 C   0  0
   15.9440   -2.0520    0.0000 C   0  0
   16.6580   -1.6400    0.0000 C   0  0
   16.6580   -0.8150    0.0000 C   0  0
   17.3730   -0.4020    0.0000 C   0  0
   18.0870   -0.8150    0.0000 C   0  0
   18.8020   -0.4020    0.0000 C   0  0
   19.5160   -0.8150    0.0000 C   0  0
   19.5160   -1.6400    0.0000 C   0  0
   20.2310   -2.0520    0.0000 C   0  0
   20.2310   -2.8770    0.0000 C   0  0
   19.5160   -3.2900    0.0000 C   0  0
   19.5160   -4.1150    0.0000 C   0  0
   18.8020   -4.5270    0.0000 C   0  0
   18.0870   -4.1150    0.0000 C   0  0
   17.3730   -4.5270    0.0000 C   0  0
   16.6580   -4.1150    0.0000 C   0  0
   16.6580   -3.2900    0.0000 O   0  0
    2.3690   -4.1150    0.0000 C   0  0
    3.0830   -4.5270    0.0000 C   0  0
    3.7980   -4.1150    0.0000 C   0  0
    4.5120   -4.5270    0.0000 C   0  0
    5.2270   -4.1150    0.0000 C   0  0
    5.9410   -4.5270    0.0000 C   0  0
    6.6560   -4.1150    0.0000 C   0  0
    7.3700   -4.5270    0.0000 C   0  0
    8.0850   -4.1150    0.0000 C   0  0
    8.7990   -4.5270    0.0000 C   0  0
    9.5140   -4.1150    0.0000 C   0  0
   10.2280   -4.5270    0.0000 C   0  0
   10.9420   -4.1150    0.0000 C   0  0
   11.6570   -4.5270    0.0000 C   0  0
   12.3720   -4.1150    0.0000 C   0  0
   13.0860   -4.5270    0.0000 C   0  0
   13.0860   -5.3520    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0)

> <Source_Id>
HMDB07765

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14450

> <Molecular_Formula>
C41H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.506675

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.2520   -5.1580    0.0000 O   0  0
   15.5370   -5.5710    0.0000 C   0  0
   14.8230   -5.1580    0.0000 C   0  0  2  0  0  0
   14.8230   -4.3340    0.0000 C   0  0
   15.5370   -3.9210    0.0000 O   0  0
   14.1080   -5.5710    0.0000 O   0  0
   15.5370  -11.3460    0.0000 C   0  0
   15.5370  -10.5210    0.0000 C   0  0
   14.8230  -10.1080    0.0000 C   0  0
   14.8230   -9.2840    0.0000 C   0  0
   15.5370   -8.8710    0.0000 C   0  0
   15.5370   -8.0460    0.0000 C   0  0
   16.2520   -7.6340    0.0000 C   0  0
   16.9660   -8.0460    0.0000 C   0  0
   17.6810   -7.6340    0.0000 C   0  0
   18.3950   -8.0460    0.0000 C   0  0
   18.3950   -8.8710    0.0000 C   0  0
   19.1100   -9.2840    0.0000 C   0  0
   19.8240   -8.8710    0.0000 C   0  0
   19.8240   -8.0460    0.0000 C   0  0
   20.5390   -7.6340    0.0000 C   0  0
   20.5390   -6.8080    0.0000 C   0  0
   19.8240   -6.3960    0.0000 C   0  0
   19.8240   -5.5710    0.0000 C   0  0
   19.1100   -5.1580    0.0000 C   0  0
   18.3950   -5.5710    0.0000 C   0  0
   17.6810   -5.1580    0.0000 C   0  0
   16.9660   -5.5710    0.0000 C   0  0
   16.9660   -6.3960    0.0000 O   0  0
    3.3910   -6.8080    0.0000 C   0  0
    4.1060   -6.3960    0.0000 C   0  0
    4.8200   -6.8080    0.0000 C   0  0
    5.5350   -6.3960    0.0000 C   0  0
    6.2490   -6.8080    0.0000 C   0  0
    6.9640   -6.3960    0.0000 C   0  0
    6.9640   -5.5710    0.0000 C   0  0
    7.6780   -5.1580    0.0000 C   0  0
    8.3930   -5.5710    0.0000 C   0  0
    9.1070   -5.1580    0.0000 C   0  0
    9.8220   -5.5710    0.0000 C   0  0
   10.5360   -5.1580    0.0000 C   0  0
   11.2510   -5.5710    0.0000 C   0  0
   11.9650   -5.1580    0.0000 C   0  0
   12.6800   -5.5710    0.0000 C   0  0
   13.3940   -5.1580    0.0000 C   0  0
   13.3940   -4.3340    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07766

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14451

> <Molecular_Formula>
C41H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.3420   -4.0520    0.0000 O   0  0
   15.6280   -3.6390    0.0000 C   0  0
   14.9140   -4.0520    0.0000 C   0  0  2  0  0  0
   14.9140   -4.8770    0.0000 C   0  0
   14.1990   -5.2890    0.0000 O   0  0
   14.1990   -3.6390    0.0000 O   0  0
   15.6280    2.1360    0.0000 C   0  0
   15.6280    1.3110    0.0000 C   0  0
   16.3420    0.8980    0.0000 C   0  0
   16.3420    0.0730    0.0000 C   0  0
   15.6280   -0.3390    0.0000 C   0  0
   15.6280   -1.1640    0.0000 C   0  0
   16.3420   -1.5770    0.0000 C   0  0
   17.0570   -1.1640    0.0000 C   0  0
   17.0570   -0.3390    0.0000 C   0  0
   17.7710    0.0730    0.0000 C   0  0
   18.4860   -0.3390    0.0000 C   0  0
   19.2000    0.0730    0.0000 C   0  0
   19.9150   -0.3390    0.0000 C   0  0
   19.9150   -1.1640    0.0000 C   0  0
   20.6290   -1.5770    0.0000 C   0  0
   20.6290   -2.4020    0.0000 C   0  0
   19.9150   -2.8140    0.0000 C   0  0
   19.9150   -3.6390    0.0000 C   0  0
   19.2000   -4.0520    0.0000 C   0  0
   18.4860   -3.6390    0.0000 C   0  0
   17.7710   -4.0520    0.0000 C   0  0
   17.0570   -3.6390    0.0000 C   0  0
   17.0570   -2.8140    0.0000 O   0  0
    1.3380   -3.6390    0.0000 C   0  0
    2.0530   -4.0520    0.0000 C   0  0
    2.7680   -3.6390    0.0000 C   0  0
    3.4820   -4.0520    0.0000 C   0  0
    4.1960   -3.6390    0.0000 C   0  0
    4.9110   -4.0520    0.0000 C   0  0
    5.6250   -3.6390    0.0000 C   0  0
    6.3400   -4.0520    0.0000 C   0  0
    7.0540   -3.6390    0.0000 C   0  0
    7.7690   -4.0520    0.0000 C   0  0
    8.4830   -3.6390    0.0000 C   0  0
    9.1980   -4.0520    0.0000 C   0  0
    9.9120   -3.6390    0.0000 C   0  0
   10.6270   -4.0520    0.0000 C   0  0
   11.3410   -3.6390    0.0000 C   0  0
   12.0560   -4.0520    0.0000 C   0  0
   12.7700   -3.6390    0.0000 C   0  0
   13.4840   -4.0520    0.0000 C   0  0
   13.4840   -4.8770    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/0:0)

> <Source_Id>
HMDB07767

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14452

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.6460   -5.7010    0.0000 O   0  0
   15.9320   -6.1130    0.0000 C   0  0
   15.2170   -5.7010    0.0000 C   0  0  2  0  0  0
   15.2170   -4.8760    0.0000 C   0  0
   15.9320   -4.4630    0.0000 O   0  0
   14.5030   -6.1130    0.0000 O   0  0
   15.9320  -11.8880    0.0000 C   0  0
   15.9320  -11.0630    0.0000 C   0  0
   15.2170  -10.6510    0.0000 C   0  0
   15.2170   -9.8260    0.0000 C   0  0
   15.9320   -9.4130    0.0000 C   0  0
   15.9320   -8.5880    0.0000 C   0  0
   16.6460   -8.1760    0.0000 C   0  0
   17.3600   -8.5880    0.0000 C   0  0
   18.0750   -8.1760    0.0000 C   0  0
   18.7900   -8.5880    0.0000 C   0  0
   18.7900   -9.4130    0.0000 C   0  0
   19.5040   -9.8260    0.0000 C   0  0
   20.2180   -9.4130    0.0000 C   0  0
   20.2180   -8.5880    0.0000 C   0  0
   20.9330   -8.1760    0.0000 C   0  0
   20.9330   -7.3510    0.0000 C   0  0
   20.2180   -6.9380    0.0000 C   0  0
   20.2180   -6.1130    0.0000 C   0  0
   19.5040   -5.7010    0.0000 C   0  0
   18.7900   -6.1130    0.0000 C   0  0
   18.0750   -5.7010    0.0000 C   0  0
   17.3600   -6.1130    0.0000 C   0  0
   17.3600   -6.9380    0.0000 O   0  0
    2.3570   -7.3510    0.0000 C   0  0
    3.0710   -6.9380    0.0000 C   0  0
    3.7860   -7.3510    0.0000 C   0  0
    4.5000   -6.9380    0.0000 C   0  0
    5.2140   -7.3510    0.0000 C   0  0
    5.9290   -6.9380    0.0000 C   0  0
    5.9290   -6.1130    0.0000 C   0  0
    6.6440   -5.7010    0.0000 C   0  0
    7.3580   -6.1130    0.0000 C   0  0
    8.0720   -5.7010    0.0000 C   0  0
    8.7870   -6.1130    0.0000 C   0  0
    9.5010   -5.7010    0.0000 C   0  0
   10.2160   -6.1130    0.0000 C   0  0
   10.9300   -5.7010    0.0000 C   0  0
   11.6450   -6.1130    0.0000 C   0  0
   12.3590   -5.7010    0.0000 C   0  0
   13.0740   -6.1130    0.0000 C   0  0
   13.7880   -5.7010    0.0000 C   0  0
   13.7880   -4.8760    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07768

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14453

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.4040   -4.9570    0.0000 O   0  0
   15.6900   -5.3700    0.0000 C   0  0
   14.9750   -4.9570    0.0000 C   0  0  2  0  0  0
   14.9750   -4.1320    0.0000 C   0  0
   15.6900   -3.7200    0.0000 O   0  0
   14.2610   -5.3700    0.0000 O   0  0
   15.6900  -11.1450    0.0000 C   0  0
   15.6900  -10.3200    0.0000 C   0  0
   14.9750   -9.9070    0.0000 C   0  0
   14.9750   -9.0820    0.0000 C   0  0
   15.6900   -8.6700    0.0000 C   0  0
   15.6900   -7.8450    0.0000 C   0  0
   16.4040   -7.4320    0.0000 C   0  0
   17.1190   -7.8450    0.0000 C   0  0
   17.8330   -7.4320    0.0000 C   0  0
   18.5480   -7.8450    0.0000 C   0  0
   18.5480   -8.6700    0.0000 C   0  0
   19.2620   -9.0820    0.0000 C   0  0
   19.9760   -8.6700    0.0000 C   0  0
   19.9760   -7.8450    0.0000 C   0  0
   20.6910   -7.4320    0.0000 C   0  0
   20.6910   -6.6070    0.0000 C   0  0
   19.9760   -6.1950    0.0000 C   0  0
   19.9760   -5.3700    0.0000 C   0  0
   19.2620   -4.9570    0.0000 C   0  0
   18.5480   -5.3700    0.0000 C   0  0
   17.8330   -4.9570    0.0000 C   0  0
   17.1190   -5.3700    0.0000 C   0  0
   17.1190   -6.1950    0.0000 O   0  0
    2.1150   -6.6070    0.0000 C   0  0
    2.8290   -6.1950    0.0000 C   0  0
    3.5440   -6.6070    0.0000 C   0  0
    4.2580   -6.1950    0.0000 C   0  0
    4.9730   -6.6070    0.0000 C   0  0
    5.6870   -6.1950    0.0000 C   0  0
    6.4020   -6.6070    0.0000 C   0  0
    7.1160   -6.1950    0.0000 C   0  0
    7.1160   -5.3700    0.0000 C   0  0
    7.8300   -4.9570    0.0000 C   0  0
    8.5450   -5.3700    0.0000 C   0  0
    9.2590   -4.9570    0.0000 C   0  0
    9.9740   -5.3700    0.0000 C   0  0
   10.6880   -4.9570    0.0000 C   0  0
   11.4030   -5.3700    0.0000 C   0  0
   12.1170   -4.9570    0.0000 C   0  0
   12.8320   -5.3700    0.0000 C   0  0
   13.5460   -4.9570    0.0000 C   0  0
   13.5460   -4.1320    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07769

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14454

> <Molecular_Formula>
C43H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.522325

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.3940   -6.2300    0.0000 O   0  0
   14.6800   -6.6430    0.0000 C   0  0
   13.9650   -6.2300    0.0000 C   0  0  2  0  0  0
   13.9650   -5.4060    0.0000 C   0  0
   14.6800   -4.9930    0.0000 O   0  0
   13.2510   -6.6430    0.0000 O   0  0
   19.6810   -6.2300    0.0000 C   0  0
   20.3950   -6.6430    0.0000 C   0  0
   21.1100   -6.2300    0.0000 C   0  0
   21.8240   -6.6430    0.0000 C   0  0
   21.8240   -7.4680    0.0000 C   0  0
   22.5390   -7.8800    0.0000 C   0  0
   22.5390   -8.7060    0.0000 C   0  0
   21.8240   -9.1180    0.0000 C   0  0
   21.8240   -9.9430    0.0000 C   0  0
   21.1100  -10.3560    0.0000 C   0  0
   20.3950   -9.9430    0.0000 C   0  0
   19.6810  -10.3560    0.0000 C   0  0
   18.9660   -9.9430    0.0000 C   0  0
   18.9660   -9.1180    0.0000 C   0  0
   19.6810   -8.7060    0.0000 C   0  0
   19.6810   -7.8800    0.0000 C   0  0
   18.9660   -7.4680    0.0000 C   0  0
   18.9660   -6.6430    0.0000 C   0  0
   18.2520   -6.2300    0.0000 C   0  0
   17.5380   -6.6430    0.0000 C   0  0
   16.8230   -6.2300    0.0000 C   0  0
   16.1080   -6.6430    0.0000 C   0  0
   16.1080   -7.4680    0.0000 O   0  0
    3.2480   -4.1680    0.0000 C   0  0
    3.2480   -4.9930    0.0000 C   0  0
    3.9620   -5.4060    0.0000 C   0  0
    3.9620   -6.2300    0.0000 C   0  0
    4.6770   -6.6430    0.0000 C   0  0
    4.6770   -7.4680    0.0000 C   0  0
    5.3910   -7.8800    0.0000 C   0  0
    6.1060   -7.4680    0.0000 C   0  0
    6.8200   -7.8800    0.0000 C   0  0
    7.5350   -7.4680    0.0000 C   0  0
    7.5350   -6.6430    0.0000 C   0  0
    8.2490   -6.2300    0.0000 C   0  0
    8.9640   -6.6430    0.0000 C   0  0
    9.6780   -6.2300    0.0000 C   0  0
   10.3930   -6.6430    0.0000 C   0  0
   11.1070   -6.2300    0.0000 C   0  0
   11.8220   -6.6430    0.0000 C   0  0
   12.5360   -6.2300    0.0000 C   0  0
   12.5360   -5.4060    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07770

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14455

> <Molecular_Formula>
C43H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.506675

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.4400   -2.7080    0.0000 O   0  0
   14.7260   -2.2960    0.0000 C   0  0
   14.0120   -2.7080    0.0000 C   0  0  2  0  0  0
   14.0120   -3.5330    0.0000 C   0  0
   14.7260   -3.9460    0.0000 O   0  0
   13.2970   -2.2960    0.0000 O   0  0
   14.7260    3.4790    0.0000 C   0  0
   14.7260    2.6540    0.0000 C   0  0
   15.4400    2.2420    0.0000 C   0  0
   15.4400    1.4170    0.0000 C   0  0
   14.7260    1.0040    0.0000 C   0  0
   14.7260    0.1790    0.0000 C   0  0
   15.4400   -0.2330    0.0000 C   0  0
   16.1550    0.1790    0.0000 C   0  0
   16.1550    1.0040    0.0000 C   0  0
   16.8690    1.4170    0.0000 C   0  0
   17.5840    1.0040    0.0000 C   0  0
   18.2980    1.4170    0.0000 C   0  0
   19.0130    1.0040    0.0000 C   0  0
   19.0130    0.1790    0.0000 C   0  0
   19.7270   -0.2330    0.0000 C   0  0
   19.7270   -1.0580    0.0000 C   0  0
   19.0130   -1.4710    0.0000 C   0  0
   19.0130   -2.2960    0.0000 C   0  0
   18.2980   -2.7080    0.0000 C   0  0
   17.5840   -2.2960    0.0000 C   0  0
   16.8690   -2.7080    0.0000 C   0  0
   16.1550   -2.2960    0.0000 C   0  0
   16.1550   -1.4710    0.0000 O   0  0
   11.1540   -3.5330    0.0000 C   0  0
   10.4390   -3.9460    0.0000 C   0  0
   10.4390   -4.7710    0.0000 C   0  0
    9.7250   -5.1830    0.0000 C   0  0
    9.7250   -6.0080    0.0000 C   0  0
    9.0100   -6.4210    0.0000 C   0  0
    8.2960   -6.0080    0.0000 C   0  0
    8.2960   -5.1830    0.0000 C   0  0
    7.5810   -4.7710    0.0000 C   0  0
    7.5810   -3.9460    0.0000 C   0  0
    8.2960   -3.5330    0.0000 C   0  0
    8.2960   -2.7080    0.0000 C   0  0
    9.0100   -2.2960    0.0000 C   0  0
    9.7250   -2.7080    0.0000 C   0  0
   10.4390   -2.2960    0.0000 C   0  0
   11.1540   -2.7080    0.0000 C   0  0
   11.8680   -2.2960    0.0000 C   0  0
   12.5830   -2.7080    0.0000 C   0  0
   12.5830   -3.5330    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07771

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14456

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.9140   -6.0200    0.0000 O   0  0
   14.2000   -6.4330    0.0000 C   0  0
   13.4850   -6.0200    0.0000 C   0  0  2  0  0  0
   13.4850   -5.1950    0.0000 C   0  0
   14.2000   -4.7830    0.0000 O   0  0
   12.7710   -6.4330    0.0000 O   0  0
   19.2010   -6.0200    0.0000 C   0  0
   19.9160   -6.4330    0.0000 C   0  0
   20.6300   -6.0200    0.0000 C   0  0
   21.3450   -6.4330    0.0000 C   0  0
   21.3450   -7.2580    0.0000 C   0  0
   22.0590   -7.6700    0.0000 C   0  0
   22.0590   -8.4950    0.0000 C   0  0
   21.3450   -8.9080    0.0000 C   0  0
   21.3450   -9.7330    0.0000 C   0  0
   20.6300  -10.1450    0.0000 C   0  0
   19.9160   -9.7330    0.0000 C   0  0
   19.2010  -10.1450    0.0000 C   0  0
   18.4870   -9.7330    0.0000 C   0  0
   18.4870   -8.9080    0.0000 C   0  0
   19.2010   -8.4950    0.0000 C   0  0
   19.2010   -7.6700    0.0000 C   0  0
   18.4870   -7.2580    0.0000 C   0  0
   18.4870   -6.4330    0.0000 C   0  0
   17.7720   -6.0200    0.0000 C   0  0
   17.0580   -6.4330    0.0000 C   0  0
   16.3430   -6.0200    0.0000 C   0  0
   15.6290   -6.4330    0.0000 C   0  0
   15.6290   -7.2580    0.0000 O   0  0
    7.7700  -10.1450    0.0000 C   0  0
    7.0550   -9.7330    0.0000 C   0  0
    6.3410  -10.1450    0.0000 C   0  0
    5.6260   -9.7330    0.0000 C   0  0
    5.6260   -8.9080    0.0000 C   0  0
    4.9120   -8.4950    0.0000 C   0  0
    4.9120   -7.6700    0.0000 C   0  0
    5.6260   -7.2580    0.0000 C   0  0
    5.6260   -6.4330    0.0000 C   0  0
    6.3410   -6.0200    0.0000 C   0  0
    7.0550   -6.4330    0.0000 C   0  0
    7.7700   -6.0200    0.0000 C   0  0
    8.4840   -6.4330    0.0000 C   0  0
    9.1990   -6.0200    0.0000 C   0  0
    9.9130   -6.4330    0.0000 C   0  0
   10.6280   -6.0200    0.0000 C   0  0
   11.3420   -6.4330    0.0000 C   0  0
   12.0560   -6.0200    0.0000 C   0  0
   12.0560   -5.1950    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07772

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14457

> <Molecular_Formula>
C43H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.491025

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.4410   -2.5830    0.0000 O   0  0
   14.7260   -2.1700    0.0000 C   0  0
   14.0120   -2.5830    0.0000 C   0  0  2  0  0  0
   14.0120   -3.4080    0.0000 C   0  0
   14.7260   -3.8200    0.0000 O   0  0
   13.2970   -2.1700    0.0000 O   0  0
   14.7260    3.6040    0.0000 C   0  0
   14.7260    2.7800    0.0000 C   0  0
   15.4410    2.3670    0.0000 C   0  0
   15.4410    1.5420    0.0000 C   0  0
   14.7260    1.1300    0.0000 C   0  0
   14.7260    0.3040    0.0000 C   0  0
   15.4410   -0.1080    0.0000 C   0  0
   16.1550    0.3040    0.0000 C   0  0
   16.1550    1.1300    0.0000 C   0  0
   16.8700    1.5420    0.0000 C   0  0
   17.5840    1.1300    0.0000 C   0  0
   18.2980    1.5420    0.0000 C   0  0
   19.0130    1.1300    0.0000 C   0  0
   19.0130    0.3040    0.0000 C   0  0
   19.7280   -0.1080    0.0000 C   0  0
   19.7280   -0.9330    0.0000 C   0  0
   19.0130   -1.3460    0.0000 C   0  0
   19.0130   -2.1700    0.0000 C   0  0
   18.2980   -2.5830    0.0000 C   0  0
   17.5840   -2.1700    0.0000 C   0  0
   16.8700   -2.5830    0.0000 C   0  0
   16.1550   -2.1700    0.0000 C   0  0
   16.1550   -1.3460    0.0000 O   0  0
   11.8680   -4.6460    0.0000 C   0  0
   11.1540   -5.0580    0.0000 C   0  0
   11.1540   -5.8830    0.0000 C   0  0
   10.4390   -6.2960    0.0000 C   0  0
    9.7250   -5.8830    0.0000 C   0  0
    9.0100   -6.2960    0.0000 C   0  0
    8.2960   -5.8830    0.0000 C   0  0
    8.2960   -5.0580    0.0000 C   0  0
    7.5820   -4.6460    0.0000 C   0  0
    7.5820   -3.8200    0.0000 C   0  0
    8.2960   -3.4080    0.0000 C   0  0
    8.2960   -2.5830    0.0000 C   0  0
    9.0100   -2.1700    0.0000 C   0  0
    9.7250   -2.5830    0.0000 C   0  0
   10.4390   -2.1700    0.0000 C   0  0
   11.1540   -2.5830    0.0000 C   0  0
   11.8680   -2.1700    0.0000 C   0  0
   12.5830   -2.5830    0.0000 C   0  0
   12.5830   -3.4080    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07773

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14458

> <Molecular_Formula>
C43H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.475375

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.7220   -2.4790    0.0000 O   0  0
   15.0080   -2.0660    0.0000 C   0  0
   14.2940   -2.4790    0.0000 C   0  0  2  0  0  0
   14.2940   -3.3040    0.0000 C   0  0
   15.0080   -3.7160    0.0000 O   0  0
   13.5790   -2.0660    0.0000 O   0  0
   24.2960   -2.4790    0.0000 C   0  0
   23.5820   -2.0660    0.0000 C   0  0
   22.8670   -2.4790    0.0000 C   0  0
   22.1530   -2.0660    0.0000 C   0  0
   22.1530   -1.2410    0.0000 C   0  0
   21.4380   -0.8290    0.0000 C   0  0
   21.4380   -0.0040    0.0000 C   0  0
   22.1530    0.4090    0.0000 C   0  0
   22.1530    1.2340    0.0000 C   0  0
   21.4380    1.6460    0.0000 C   0  0
   20.7240    1.2340    0.0000 C   0  0
   20.0090    1.6460    0.0000 C   0  0
   19.2950    1.2340    0.0000 C   0  0
   19.2950    0.4090    0.0000 C   0  0
   20.0090   -0.0040    0.0000 C   0  0
   20.0090   -0.8290    0.0000 C   0  0
   19.2950   -1.2410    0.0000 C   0  0
   19.2950   -2.0660    0.0000 C   0  0
   18.5800   -2.4790    0.0000 C   0  0
   17.8660   -2.0660    0.0000 C   0  0
   17.1510   -2.4790    0.0000 C   0  0
   16.4370   -2.0660    0.0000 C   0  0
   16.4370   -1.2410    0.0000 O   0  0
   -0.7100   -2.0660    0.0000 C   0  0
    0.0040   -2.4790    0.0000 C   0  0
    0.7180   -2.0660    0.0000 C   0  0
    1.4330   -2.4790    0.0000 C   0  0
    2.1480   -2.0660    0.0000 C   0  0
    2.8620   -2.4790    0.0000 C   0  0
    3.5760   -2.0660    0.0000 C   0  0
    4.2910   -2.4790    0.0000 C   0  0
    5.0050   -2.0660    0.0000 C   0  0
    5.7200   -2.4790    0.0000 C   0  0
    6.4340   -2.0660    0.0000 C   0  0
    7.1490   -2.4790    0.0000 C   0  0
    7.8630   -2.0660    0.0000 C   0  0
    8.5780   -2.4790    0.0000 C   0  0
    9.2920   -2.0660    0.0000 C   0  0
   10.0070   -2.4790    0.0000 C   0  0
   10.7210   -2.0660    0.0000 C   0  0
   11.4360   -2.4790    0.0000 C   0  0
   12.1500   -2.0660    0.0000 C   0  0
   12.8640   -2.4790    0.0000 C   0  0
   12.8640   -3.3040    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0/0:0)

> <Source_Id>
HMDB07774

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14459

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.5490   -5.6490    0.0000 O   0  0
   14.8340   -6.0620    0.0000 C   0  0
   14.1200   -5.6490    0.0000 C   0  0  2  0  0  0
   14.1200   -4.8240    0.0000 C   0  0
   14.8340   -4.4120    0.0000 O   0  0
   13.4050   -6.0620    0.0000 O   0  0
   21.2640  -10.5990    0.0000 C   0  0
   20.5500  -11.0120    0.0000 C   0  0
   20.5500  -11.8370    0.0000 C   0  0
   19.8360  -12.2490    0.0000 C   0  0
   19.1210  -11.8370    0.0000 C   0  0
   18.4070  -12.2490    0.0000 C   0  0
   17.6920  -11.8370    0.0000 C   0  0
   17.6920  -11.0120    0.0000 C   0  0
   16.9780  -10.5990    0.0000 C   0  0
   16.9780   -9.7740    0.0000 C   0  0
   17.6920   -9.3620    0.0000 C   0  0
   17.6920   -8.5370    0.0000 C   0  0
   18.4070   -8.1240    0.0000 C   0  0
   19.1210   -8.5370    0.0000 C   0  0
   19.8360   -8.1240    0.0000 C   0  0
   19.8360   -7.2990    0.0000 C   0  0
   19.1210   -6.8870    0.0000 C   0  0
   19.1210   -6.0620    0.0000 C   0  0
   18.4070   -5.6490    0.0000 C   0  0
   17.6920   -6.0620    0.0000 C   0  0
   16.9780   -5.6490    0.0000 C   0  0
   16.2630   -6.0620    0.0000 C   0  0
   16.2630   -6.8870    0.0000 O   0  0
    7.6900   -8.5370    0.0000 C   0  0
    6.9750   -8.1240    0.0000 C   0  0
    6.2610   -8.5370    0.0000 C   0  0
    5.5460   -8.1240    0.0000 C   0  0
    4.8320   -8.5370    0.0000 C   0  0
    4.1170   -8.1240    0.0000 C   0  0
    4.1170   -7.2990    0.0000 C   0  0
    4.8320   -6.8870    0.0000 C   0  0
    4.8320   -6.0620    0.0000 C   0  0
    5.5460   -5.6490    0.0000 C   0  0
    6.2610   -6.0620    0.0000 C   0  0
    6.9750   -5.6490    0.0000 C   0  0
    7.6900   -6.0620    0.0000 C   0  0
    8.4040   -5.6490    0.0000 C   0  0
    9.1180   -6.0620    0.0000 C   0  0
    9.8330   -5.6490    0.0000 C   0  0
   10.5470   -6.0620    0.0000 C   0  0
   11.2620   -5.6490    0.0000 C   0  0
   11.9760   -6.0620    0.0000 C   0  0
   12.6910   -5.6490    0.0000 C   0  0
   12.6910   -4.8240    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07776

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14460

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   13.4460   -3.4440    0.0000 O   0  0
   12.7310   -3.8560    0.0000 C   0  0
   12.0170   -3.4440    0.0000 C   0  0  2  0  0  0
   12.0170   -2.6190    0.0000 C   0  0
   12.7310   -2.2060    0.0000 O   0  0
   11.3020   -3.8560    0.0000 O   0  0
   19.1610   -8.3940    0.0000 C   0  0
   18.4470   -8.8060    0.0000 C   0  0
   18.4470   -9.6320    0.0000 C   0  0
   17.7320  -10.0440    0.0000 C   0  0
   17.0180   -9.6320    0.0000 C   0  0
   16.3030  -10.0440    0.0000 C   0  0
   15.5890   -9.6320    0.0000 C   0  0
   15.5890   -8.8060    0.0000 C   0  0
   14.8740   -8.3940    0.0000 C   0  0
   14.8740   -7.5690    0.0000 C   0  0
   15.5890   -7.1560    0.0000 C   0  0
   15.5890   -6.3320    0.0000 C   0  0
   16.3030   -5.9190    0.0000 C   0  0
   17.0180   -6.3320    0.0000 C   0  0
   17.7320   -5.9190    0.0000 C   0  0
   17.7320   -5.0940    0.0000 C   0  0
   17.0180   -4.6820    0.0000 C   0  0
   17.0180   -3.8560    0.0000 C   0  0
   16.3030   -3.4440    0.0000 C   0  0
   15.5890   -3.8560    0.0000 C   0  0
   14.8740   -3.4440    0.0000 C   0  0
   14.1600   -3.8560    0.0000 C   0  0
   14.1600   -4.6820    0.0000 O   0  0
   11.3020  -11.2820    0.0000 C   0  0
   10.5880  -10.8690    0.0000 C   0  0
   10.5880  -10.0440    0.0000 C   0  0
    9.8730   -9.6320    0.0000 C   0  0
    9.8730   -8.8060    0.0000 C   0  0
    9.1590   -8.3940    0.0000 C   0  0
    9.1590   -7.5690    0.0000 C   0  0
    8.4440   -7.1560    0.0000 C   0  0
    7.7300   -7.5690    0.0000 C   0  0
    7.0150   -7.1560    0.0000 C   0  0
    7.0150   -6.3320    0.0000 C   0  0
    6.3010   -5.9190    0.0000 C   0  0
    6.3010   -5.0940    0.0000 C   0  0
    7.0150   -4.6820    0.0000 C   0  0
    7.0150   -3.8560    0.0000 C   0  0
    7.7300   -3.4440    0.0000 C   0  0
    8.4440   -3.8560    0.0000 C   0  0
    9.1590   -3.4440    0.0000 C   0  0
    9.8730   -3.8560    0.0000 C   0  0
   10.5880   -3.4440    0.0000 C   0  0
   10.5880   -2.6190    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07777

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14461

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.8450   -2.2830    0.0000 O   0  0
   15.1310   -1.8710    0.0000 C   0  0
   14.4160   -2.2830    0.0000 C   0  0  2  0  0  0
   14.4160   -3.1080    0.0000 C   0  0
   15.1310   -3.5210    0.0000 O   0  0
   13.7020   -1.8710    0.0000 O   0  0
   15.1310    3.9040    0.0000 C   0  0
   15.1310    3.0790    0.0000 C   0  0
   15.8450    2.6670    0.0000 C   0  0
   15.8450    1.8420    0.0000 C   0  0
   15.1310    1.4290    0.0000 C   0  0
   15.1310    0.6040    0.0000 C   0  0
   15.8450    0.1920    0.0000 C   0  0
   16.5600    0.6040    0.0000 C   0  0
   16.5600    1.4290    0.0000 C   0  0
   17.2740    1.8420    0.0000 C   0  0
   17.9890    1.4290    0.0000 C   0  0
   18.7030    1.8420    0.0000 C   0  0
   19.4180    1.4290    0.0000 C   0  0
   19.4180    0.6040    0.0000 C   0  0
   20.1320    0.1920    0.0000 C   0  0
   20.1320   -0.6330    0.0000 C   0  0
   19.4180   -1.0460    0.0000 C   0  0
   19.4180   -1.8710    0.0000 C   0  0
   18.7030   -2.2830    0.0000 C   0  0
   17.9890   -1.8710    0.0000 C   0  0
   17.2740   -2.2830    0.0000 C   0  0
   16.5600   -1.8710    0.0000 C   0  0
   16.5600   -1.0460    0.0000 O   0  0
   10.1300   -3.1080    0.0000 C   0  0
    9.4150   -3.5210    0.0000 C   0  0
    9.4150   -4.3460    0.0000 C   0  0
    8.7000   -4.7580    0.0000 C   0  0
    8.7000   -5.5830    0.0000 C   0  0
    7.9860   -5.9960    0.0000 C   0  0
    7.2720   -5.5830    0.0000 C   0  0
    7.2720   -4.7580    0.0000 C   0  0
    6.5570   -4.3460    0.0000 C   0  0
    6.5570   -3.5210    0.0000 C   0  0
    7.2720   -3.1080    0.0000 C   0  0
    7.2720   -2.2830    0.0000 C   0  0
    7.9860   -1.8710    0.0000 C   0  0
    8.7000   -2.2830    0.0000 C   0  0
    9.4150   -1.8710    0.0000 C   0  0
   10.1300   -2.2830    0.0000 C   0  0
   10.8440   -1.8710    0.0000 C   0  0
   11.5580   -2.2830    0.0000 C   0  0
   12.2730   -1.8710    0.0000 C   0  0
   12.9870   -2.2830    0.0000 C   0  0
   12.9870   -3.1080    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07778

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14462

> <Molecular_Formula>
C45H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.522325

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   13.8100   -3.7940    0.0000 O   0  0
   13.0950   -4.2070    0.0000 C   0  0
   12.3810   -3.7940    0.0000 C   0  0  2  0  0  0
   12.3810   -2.9690    0.0000 C   0  0
   13.0950   -2.5570    0.0000 O   0  0
   11.6660   -4.2070    0.0000 O   0  0
   19.5250   -8.7440    0.0000 C   0  0
   18.8110   -9.1570    0.0000 C   0  0
   18.8110   -9.9820    0.0000 C   0  0
   18.0960  -10.3940    0.0000 C   0  0
   17.3820   -9.9820    0.0000 C   0  0
   16.6680  -10.3940    0.0000 C   0  0
   15.9530   -9.9820    0.0000 C   0  0
   15.9530   -9.1570    0.0000 C   0  0
   15.2390   -8.7440    0.0000 C   0  0
   15.2390   -7.9190    0.0000 C   0  0
   15.9530   -7.5070    0.0000 C   0  0
   15.9530   -6.6820    0.0000 C   0  0
   16.6680   -6.2690    0.0000 C   0  0
   17.3820   -6.6820    0.0000 C   0  0
   18.0960   -6.2690    0.0000 C   0  0
   18.0960   -5.4440    0.0000 C   0  0
   17.3820   -5.0320    0.0000 C   0  0
   17.3820   -4.2070    0.0000 C   0  0
   16.6680   -3.7940    0.0000 C   0  0
   15.9530   -4.2070    0.0000 C   0  0
   15.2390   -3.7940    0.0000 C   0  0
   14.5240   -4.2070    0.0000 C   0  0
   14.5240   -5.0320    0.0000 O   0  0
    8.0940   -5.4440    0.0000 C   0  0
    8.8080   -5.0320    0.0000 C   0  0
    9.5230   -5.4440    0.0000 C   0  0
    9.5230   -6.2690    0.0000 C   0  0
   10.2370   -6.6820    0.0000 C   0  0
   10.2370   -7.5070    0.0000 C   0  0
    9.5230   -7.9190    0.0000 C   0  0
    8.8080   -7.5070    0.0000 C   0  0
    8.0940   -7.9190    0.0000 C   0  0
    7.3790   -7.5070    0.0000 C   0  0
    7.3790   -6.6820    0.0000 C   0  0
    6.6650   -6.2690    0.0000 C   0  0
    6.6650   -5.4440    0.0000 C   0  0
    7.3790   -5.0320    0.0000 C   0  0
    7.3790   -4.2070    0.0000 C   0  0
    8.0940   -3.7940    0.0000 C   0  0
    8.8080   -4.2070    0.0000 C   0  0
    9.5230   -3.7940    0.0000 C   0  0
   10.2370   -4.2070    0.0000 C   0  0
   10.9520   -3.7940    0.0000 C   0  0
   10.9520   -2.9690    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07779

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14463

> <Molecular_Formula>
C45H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.506675

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   13.7130   -3.8580    0.0000 O   0  0
   12.9980   -4.2710    0.0000 C   0  0
   12.2840   -3.8580    0.0000 C   0  0  2  0  0  0
   12.2840   -3.0330    0.0000 C   0  0
   12.9980   -2.6210    0.0000 O   0  0
   11.5690   -4.2710    0.0000 O   0  0
   19.4280   -8.8080    0.0000 C   0  0
   18.7140   -9.2210    0.0000 C   0  0
   18.7140  -10.0460    0.0000 C   0  0
   17.9990  -10.4580    0.0000 C   0  0
   17.2850  -10.0460    0.0000 C   0  0
   16.5700  -10.4580    0.0000 C   0  0
   15.8560  -10.0460    0.0000 C   0  0
   15.8560   -9.2210    0.0000 C   0  0
   15.1420   -8.8080    0.0000 C   0  0
   15.1420   -7.9830    0.0000 C   0  0
   15.8560   -7.5710    0.0000 C   0  0
   15.8560   -6.7460    0.0000 C   0  0
   16.5700   -6.3330    0.0000 C   0  0
   17.2850   -6.7460    0.0000 C   0  0
   17.9990   -6.3330    0.0000 C   0  0
   17.9990   -5.5080    0.0000 C   0  0
   17.2850   -5.0960    0.0000 C   0  0
   17.2850   -4.2710    0.0000 C   0  0
   16.5700   -3.8580    0.0000 C   0  0
   15.8560   -4.2710    0.0000 C   0  0
   15.1420   -3.8580    0.0000 C   0  0
   14.4270   -4.2710    0.0000 C   0  0
   14.4270   -5.0960    0.0000 O   0  0
    9.4260   -5.5080    0.0000 C   0  0
   10.1400   -5.0960    0.0000 C   0  0
   10.8550   -5.5080    0.0000 C   0  0
   10.8550   -6.3330    0.0000 C   0  0
   10.1400   -6.7460    0.0000 C   0  0
   10.1400   -7.5710    0.0000 C   0  0
    9.4260   -7.9830    0.0000 C   0  0
    8.7110   -7.5710    0.0000 C   0  0
    7.9970   -7.9830    0.0000 C   0  0
    7.2820   -7.5710    0.0000 C   0  0
    7.2820   -6.7460    0.0000 C   0  0
    6.5680   -6.3330    0.0000 C   0  0
    6.5680   -5.5080    0.0000 C   0  0
    7.2820   -5.0960    0.0000 C   0  0
    7.2820   -4.2710    0.0000 C   0  0
    7.9970   -3.8580    0.0000 C   0  0
    8.7110   -4.2710    0.0000 C   0  0
    9.4260   -3.8580    0.0000 C   0  0
   10.1400   -4.2710    0.0000 C   0  0
   10.8550   -3.8580    0.0000 C   0  0
   10.8550   -3.0330    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07781

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14464

> <Molecular_Formula>
C45H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.491025

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.1140   -2.0630    0.0000 O   0  0
   15.3990   -1.6500    0.0000 C   0  0
   14.6850   -2.0630    0.0000 C   0  0  2  0  0  0
   14.6850   -2.8880    0.0000 C   0  0
   15.3990   -3.3000    0.0000 O   0  0
   13.9700   -1.6500    0.0000 O   0  0
   24.6870   -2.0630    0.0000 C   0  0
   23.9730   -1.6500    0.0000 C   0  0
   23.2580   -2.0630    0.0000 C   0  0
   22.5440   -1.6500    0.0000 C   0  0
   22.5440   -0.8250    0.0000 C   0  0
   21.8300   -0.4130    0.0000 C   0  0
   21.8300    0.4120    0.0000 C   0  0
   22.5440    0.8250    0.0000 C   0  0
   22.5440    1.6500    0.0000 C   0  0
   21.8300    2.0620    0.0000 C   0  0
   21.1150    1.6500    0.0000 C   0  0
   20.4010    2.0620    0.0000 C   0  0
   19.6860    1.6500    0.0000 C   0  0
   19.6860    0.8250    0.0000 C   0  0
   20.4010    0.4120    0.0000 C   0  0
   20.4010   -0.4130    0.0000 C   0  0
   19.6860   -0.8250    0.0000 C   0  0
   19.6860   -1.6500    0.0000 C   0  0
   18.9720   -2.0630    0.0000 C   0  0
   18.2570   -1.6500    0.0000 C   0  0
   17.5430   -2.0630    0.0000 C   0  0
   16.8280   -1.6500    0.0000 C   0  0
   16.8280   -0.8250    0.0000 O   0  0
   -1.7480   -1.6500    0.0000 C   0  0
   -1.0340   -2.0630    0.0000 C   0  0
   -0.3190   -1.6500    0.0000 C   0  0
    0.3950   -2.0630    0.0000 C   0  0
    1.1100   -1.6500    0.0000 C   0  0
    1.8240   -2.0630    0.0000 C   0  0
    2.5390   -1.6500    0.0000 C   0  0
    3.2530   -2.0630    0.0000 C   0  0
    3.9680   -1.6500    0.0000 C   0  0
    4.6820   -2.0630    0.0000 C   0  0
    5.3970   -1.6500    0.0000 C   0  0
    6.1110   -2.0630    0.0000 C   0  0
    6.8260   -1.6500    0.0000 C   0  0
    7.5400   -2.0630    0.0000 C   0  0
    8.2550   -1.6500    0.0000 C   0  0
    8.9690   -2.0630    0.0000 C   0  0
    9.6840   -1.6500    0.0000 C   0  0
   10.3980   -2.0630    0.0000 C   0  0
   11.1120   -1.6500    0.0000 C   0  0
   11.8270   -2.0630    0.0000 C   0  0
   12.5410   -1.6500    0.0000 C   0  0
   13.2560   -2.0630    0.0000 C   0  0
   13.2560   -2.8880    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)

> <Source_Id>
HMDB07782

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14465

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.1460   -5.9750    0.0000 O   0  0
   16.4320   -6.3870    0.0000 C   0  0
   15.7170   -5.9750    0.0000 C   0  0  2  0  0  0
   15.7170   -5.1500    0.0000 C   0  0
   16.4320   -4.7370    0.0000 O   0  0
   15.0030   -6.3870    0.0000 O   0  0
   16.4320  -12.1620    0.0000 C   0  0
   16.4320  -11.3370    0.0000 C   0  0
   15.7170  -10.9250    0.0000 C   0  0
   15.7170  -10.1000    0.0000 C   0  0
   16.4320   -9.6870    0.0000 C   0  0
   16.4320   -8.8620    0.0000 C   0  0
   17.1460   -8.4500    0.0000 C   0  0
   17.8610   -8.8620    0.0000 C   0  0
   18.5750   -8.4500    0.0000 C   0  0
   19.2900   -8.8620    0.0000 C   0  0
   19.2900   -9.6870    0.0000 C   0  0
   20.0040  -10.1000    0.0000 C   0  0
   20.7190   -9.6870    0.0000 C   0  0
   20.7190   -8.8620    0.0000 C   0  0
   21.4330   -8.4500    0.0000 C   0  0
   21.4330   -7.6250    0.0000 C   0  0
   20.7190   -7.2120    0.0000 C   0  0
   20.7190   -6.3870    0.0000 C   0  0
   20.0040   -5.9750    0.0000 C   0  0
   19.2900   -6.3870    0.0000 C   0  0
   18.5750   -5.9750    0.0000 C   0  0
   17.8610   -6.3870    0.0000 C   0  0
   17.8610   -7.2120    0.0000 O   0  0
   -0.0010   -7.6250    0.0000 C   0  0
    0.7130   -7.2120    0.0000 C   0  0
    1.4280   -7.6250    0.0000 C   0  0
    2.1420   -7.2120    0.0000 C   0  0
    2.8570   -7.6250    0.0000 C   0  0
    3.5710   -7.2120    0.0000 C   0  0
    4.2860   -7.6250    0.0000 C   0  0
    5.0000   -7.2120    0.0000 C   0  0
    5.0000   -6.3870    0.0000 C   0  0
    5.7150   -5.9750    0.0000 C   0  0
    6.4290   -6.3870    0.0000 C   0  0
    7.1440   -5.9750    0.0000 C   0  0
    7.8580   -6.3870    0.0000 C   0  0
    8.5730   -5.9750    0.0000 C   0  0
    9.2870   -6.3870    0.0000 C   0  0
   10.0020   -5.9750    0.0000 C   0  0
   10.7160   -6.3870    0.0000 C   0  0
   11.4300   -5.9750    0.0000 C   0  0
   12.1450   -6.3870    0.0000 C   0  0
   12.8590   -5.9750    0.0000 C   0  0
   13.5740   -6.3870    0.0000 C   0  0
   14.2880   -5.9750    0.0000 C   0  0
   14.2880   -5.1500    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07783

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14466

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.9560   -6.1500    0.0000 O   0  0
   15.2410   -6.5620    0.0000 C   0  0
   14.5270   -6.1500    0.0000 C   0  0  2  0  0  0
   14.5270   -5.3250    0.0000 C   0  0
   15.2410   -4.9120    0.0000 O   0  0
   13.8120   -6.5620    0.0000 O   0  0
   21.6710  -11.1000    0.0000 C   0  0
   20.9570  -11.5120    0.0000 C   0  0
   20.9570  -12.3380    0.0000 C   0  0
   20.2420  -12.7500    0.0000 C   0  0
   19.5280  -12.3380    0.0000 C   0  0
   18.8140  -12.7500    0.0000 C   0  0
   18.0990  -12.3380    0.0000 C   0  0
   18.0990  -11.5120    0.0000 C   0  0
   17.3840  -11.1000    0.0000 C   0  0
   17.3840  -10.2750    0.0000 C   0  0
   18.0990   -9.8620    0.0000 C   0  0
   18.0990   -9.0380    0.0000 C   0  0
   18.8140   -8.6250    0.0000 C   0  0
   19.5280   -9.0380    0.0000 C   0  0
   20.2420   -8.6250    0.0000 C   0  0
   20.2420   -7.8000    0.0000 C   0  0
   19.5280   -7.3880    0.0000 C   0  0
   19.5280   -6.5620    0.0000 C   0  0
   18.8140   -6.1500    0.0000 C   0  0
   18.0990   -6.5620    0.0000 C   0  0
   17.3840   -6.1500    0.0000 C   0  0
   16.6700   -6.5620    0.0000 C   0  0
   16.6700   -7.3880    0.0000 O   0  0
    6.6680   -9.0380    0.0000 C   0  0
    5.9530   -8.6250    0.0000 C   0  0
    5.2380   -9.0380    0.0000 C   0  0
    4.5240   -8.6250    0.0000 C   0  0
    3.8100   -9.0380    0.0000 C   0  0
    3.0950   -8.6250    0.0000 C   0  0
    3.0950   -7.8000    0.0000 C   0  0
    3.8100   -7.3880    0.0000 C   0  0
    3.8100   -6.5620    0.0000 C   0  0
    4.5240   -6.1500    0.0000 C   0  0
    5.2380   -6.5620    0.0000 C   0  0
    5.9530   -6.1500    0.0000 C   0  0
    6.6680   -6.5620    0.0000 C   0  0
    7.3820   -6.1500    0.0000 C   0  0
    8.0960   -6.5620    0.0000 C   0  0
    8.8110   -6.1500    0.0000 C   0  0
    9.5250   -6.5620    0.0000 C   0  0
   10.2400   -6.1500    0.0000 C   0  0
   10.9540   -6.5620    0.0000 C   0  0
   11.6690   -6.1500    0.0000 C   0  0
   12.3830   -6.5620    0.0000 C   0  0
   13.0980   -6.1500    0.0000 C   0  0
   13.0980   -5.3250    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07784

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14467

> <Molecular_Formula>
C47H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.569275

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.2600   -4.2840    0.0000 O   0  0
   13.5460   -4.6960    0.0000 C   0  0
   12.8320   -4.2840    0.0000 C   0  0  2  0  0  0
   12.8320   -3.4590    0.0000 C   0  0
   13.5460   -3.0460    0.0000 O   0  0
   12.1170   -4.6960    0.0000 O   0  0
   19.9760   -9.2340    0.0000 C   0  0
   19.2620   -9.6460    0.0000 C   0  0
   19.2620  -10.4720    0.0000 C   0  0
   18.5470  -10.8840    0.0000 C   0  0
   17.8330  -10.4720    0.0000 C   0  0
   17.1180  -10.8840    0.0000 C   0  0
   16.4040  -10.4720    0.0000 C   0  0
   16.4040   -9.6460    0.0000 C   0  0
   15.6900   -9.2340    0.0000 C   0  0
   15.6900   -8.4090    0.0000 C   0  0
   16.4040   -7.9960    0.0000 C   0  0
   16.4040   -7.1720    0.0000 C   0  0
   17.1180   -6.7590    0.0000 C   0  0
   17.8330   -7.1720    0.0000 C   0  0
   18.5470   -6.7590    0.0000 C   0  0
   18.5470   -5.9340    0.0000 C   0  0
   17.8330   -5.5220    0.0000 C   0  0
   17.8330   -4.6960    0.0000 C   0  0
   17.1180   -4.2840    0.0000 C   0  0
   16.4040   -4.6960    0.0000 C   0  0
   15.6900   -4.2840    0.0000 C   0  0
   14.9750   -4.6960    0.0000 C   0  0
   14.9750   -5.5220    0.0000 O   0  0
    7.1160   -5.9340    0.0000 C   0  0
    7.8300   -5.5220    0.0000 C   0  0
    8.5450   -5.9340    0.0000 C   0  0
    8.5450   -6.7590    0.0000 C   0  0
    9.2590   -7.1720    0.0000 C   0  0
    9.2590   -7.9960    0.0000 C   0  0
    8.5450   -8.4090    0.0000 C   0  0
    7.8300   -7.9960    0.0000 C   0  0
    7.1160   -8.4090    0.0000 C   0  0
    6.4010   -7.9960    0.0000 C   0  0
    6.4010   -7.1720    0.0000 C   0  0
    5.6870   -6.7590    0.0000 C   0  0
    5.6870   -5.9340    0.0000 C   0  0
    6.4010   -5.5220    0.0000 C   0  0
    6.4010   -4.6960    0.0000 C   0  0
    7.1160   -4.2840    0.0000 C   0  0
    7.8300   -4.6960    0.0000 C   0  0
    8.5450   -4.2840    0.0000 C   0  0
    9.2590   -4.6960    0.0000 C   0  0
    9.9740   -4.2840    0.0000 C   0  0
   10.6880   -4.6960    0.0000 C   0  0
   11.4030   -4.2840    0.0000 C   0  0
   11.4030   -3.4590    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07785

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14468

> <Molecular_Formula>
C47H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.537975

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.3910   -2.5980    0.0000 O   0  0
   13.6770   -2.1850    0.0000 C   0  0
   12.9620   -2.5980    0.0000 C   0  0  2  0  0  0
   12.9620   -3.4220    0.0000 C   0  0
   13.6770   -3.8350    0.0000 O   0  0
   12.2480   -2.1850    0.0000 O   0  0
   22.2500    3.5900    0.0000 C   0  0
   22.2500    2.7650    0.0000 C   0  0
   22.9650    2.3520    0.0000 C   0  0
   22.9650    1.5280    0.0000 C   0  0
   22.2500    1.1150    0.0000 C   0  0
   22.2500    0.2900    0.0000 C   0  0
   21.5360   -0.1220    0.0000 C   0  0
   20.8220    0.2900    0.0000 C   0  0
   20.8220    1.1150    0.0000 C   0  0
   20.1070    1.5280    0.0000 C   0  0
   19.3930    1.1150    0.0000 C   0  0
   18.6780    1.5280    0.0000 C   0  0
   17.9640    1.1150    0.0000 C   0  0
   17.9640    0.2900    0.0000 C   0  0
   18.6780   -0.1220    0.0000 C   0  0
   18.6780   -0.9480    0.0000 C   0  0
   17.9640   -1.3600    0.0000 C   0  0
   17.9640   -2.1850    0.0000 C   0  0
   17.2490   -2.5980    0.0000 C   0  0
   16.5350   -2.1850    0.0000 C   0  0
   15.8200   -2.5980    0.0000 C   0  0
   15.1060   -2.1850    0.0000 C   0  0
   15.1060   -1.3600    0.0000 O   0  0
    5.8180   -8.3720    0.0000 C   0  0
    5.8180   -7.5480    0.0000 C   0  0
    5.1030   -7.1350    0.0000 C   0  0
    5.1030   -6.3100    0.0000 C   0  0
    4.3890   -5.8980    0.0000 C   0  0
    4.3890   -5.0720    0.0000 C   0  0
    5.1030   -4.6600    0.0000 C   0  0
    5.8180   -5.0720    0.0000 C   0  0
    5.8180   -5.8980    0.0000 C   0  0
    6.5320   -6.3100    0.0000 C   0  0
    7.2470   -5.8980    0.0000 C   0  0
    7.9610   -6.3100    0.0000 C   0  0
    8.6760   -5.8980    0.0000 C   0  0
    8.6760   -5.0720    0.0000 C   0  0
    7.9610   -4.6600    0.0000 C   0  0
    7.9610   -3.8350    0.0000 C   0  0
    8.6760   -3.4220    0.0000 C   0  0
    8.6760   -2.5980    0.0000 C   0  0
    9.3900   -2.1850    0.0000 C   0  0
   10.1040   -2.5980    0.0000 C   0  0
   10.8190   -2.1850    0.0000 C   0  0
   11.5330   -2.5980    0.0000 C   0  0
   11.5330   -3.4220    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07786

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14469

> <Molecular_Formula>
C47H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.522325

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.1670   -4.3460    0.0000 O   0  0
   13.4530   -4.7580    0.0000 C   0  0
   12.7380   -4.3460    0.0000 C   0  0  2  0  0  0
   12.7380   -3.5210    0.0000 C   0  0
   13.4530   -3.1080    0.0000 O   0  0
   12.0240   -4.7580    0.0000 O   0  0
   19.8830   -9.2960    0.0000 C   0  0
   19.1680   -9.7080    0.0000 C   0  0
   19.1680  -10.5330    0.0000 C   0  0
   18.4540  -10.9460    0.0000 C   0  0
   17.7400  -10.5330    0.0000 C   0  0
   17.0250  -10.9460    0.0000 C   0  0
   16.3110  -10.5330    0.0000 C   0  0
   16.3110   -9.7080    0.0000 C   0  0
   15.5960   -9.2960    0.0000 C   0  0
   15.5960   -8.4710    0.0000 C   0  0
   16.3110   -8.0580    0.0000 C   0  0
   16.3110   -7.2330    0.0000 C   0  0
   17.0250   -6.8210    0.0000 C   0  0
   17.7400   -7.2330    0.0000 C   0  0
   18.4540   -6.8210    0.0000 C   0  0
   18.4540   -5.9960    0.0000 C   0  0
   17.7400   -5.5830    0.0000 C   0  0
   17.7400   -4.7580    0.0000 C   0  0
   17.0250   -4.3460    0.0000 C   0  0
   16.3110   -4.7580    0.0000 C   0  0
   15.5960   -4.3460    0.0000 C   0  0
   14.8820   -4.7580    0.0000 C   0  0
   14.8820   -5.5830    0.0000 O   0  0
    8.4510   -5.9960    0.0000 C   0  0
    9.1660   -5.5830    0.0000 C   0  0
    9.8800   -5.9960    0.0000 C   0  0
    9.8800   -6.8210    0.0000 C   0  0
    9.1660   -7.2330    0.0000 C   0  0
    9.1660   -8.0580    0.0000 C   0  0
    8.4510   -8.4710    0.0000 C   0  0
    7.7370   -8.0580    0.0000 C   0  0
    7.0220   -8.4710    0.0000 C   0  0
    6.3080   -8.0580    0.0000 C   0  0
    6.3080   -7.2330    0.0000 C   0  0
    5.5940   -6.8210    0.0000 C   0  0
    5.5940   -5.9960    0.0000 C   0  0
    6.3080   -5.5830    0.0000 C   0  0
    6.3080   -4.7580    0.0000 C   0  0
    7.0220   -4.3460    0.0000 C   0  0
    7.7370   -4.7580    0.0000 C   0  0
    8.4510   -4.3460    0.0000 C   0  0
    9.1660   -4.7580    0.0000 C   0  0
    9.8800   -4.3460    0.0000 C   0  0
   10.5950   -4.7580    0.0000 C   0  0
   11.3090   -4.3460    0.0000 C   0  0
   11.3090   -3.5210    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07787

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14470

> <Molecular_Formula>
C47H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.522325

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.4850   -2.6440    0.0000 O   0  0
   13.7700   -2.2310    0.0000 C   0  0
   13.0560   -2.6440    0.0000 C   0  0  2  0  0  0
   13.0560   -3.4690    0.0000 C   0  0
   13.7700   -3.8810    0.0000 O   0  0
   12.3410   -2.2310    0.0000 O   0  0
   22.3440    3.5440    0.0000 C   0  0
   22.3440    2.7190    0.0000 C   0  0
   23.0580    2.3060    0.0000 C   0  0
   23.0580    1.4810    0.0000 C   0  0
   22.3440    1.0690    0.0000 C   0  0
   22.3440    0.2440    0.0000 C   0  0
   21.6290   -0.1690    0.0000 C   0  0
   20.9150    0.2440    0.0000 C   0  0
   20.9150    1.0690    0.0000 C   0  0
   20.2000    1.4810    0.0000 C   0  0
   19.4860    1.0690    0.0000 C   0  0
   18.7720    1.4810    0.0000 C   0  0
   18.0570    1.0690    0.0000 C   0  0
   18.0570    0.2440    0.0000 C   0  0
   18.7720   -0.1690    0.0000 C   0  0
   18.7720   -0.9940    0.0000 C   0  0
   18.0570   -1.4060    0.0000 C   0  0
   18.0570   -2.2310    0.0000 C   0  0
   17.3430   -2.6440    0.0000 C   0  0
   16.6280   -2.2310    0.0000 C   0  0
   15.9140   -2.6440    0.0000 C   0  0
   15.1990   -2.2310    0.0000 C   0  0
   15.1990   -1.4060    0.0000 O   0  0
    4.4820   -8.4190    0.0000 C   0  0
    4.4820   -7.5940    0.0000 C   0  0
    3.7680   -7.1810    0.0000 C   0  0
    3.7680   -6.3560    0.0000 C   0  0
    4.4820   -5.9440    0.0000 C   0  0
    4.4820   -5.1190    0.0000 C   0  0
    5.1970   -4.7060    0.0000 C   0  0
    5.9110   -5.1190    0.0000 C   0  0
    5.9110   -5.9440    0.0000 C   0  0
    6.6260   -6.3560    0.0000 C   0  0
    7.3400   -5.9440    0.0000 C   0  0
    8.0550   -6.3560    0.0000 C   0  0
    8.7690   -5.9440    0.0000 C   0  0
    8.7690   -5.1190    0.0000 C   0  0
    8.0550   -4.7060    0.0000 C   0  0
    8.0550   -3.8810    0.0000 C   0  0
    8.7690   -3.4690    0.0000 C   0  0
    8.7690   -2.6440    0.0000 C   0  0
    9.4830   -2.2310    0.0000 C   0  0
   10.1980   -2.6440    0.0000 C   0  0
   10.9120   -2.2310    0.0000 C   0  0
   11.6270   -2.6440    0.0000 C   0  0
   11.6270   -3.4690    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
LMGL02010306

> <Source_Id>
HMDB07788
LMGL02010306

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14471

> <Molecular_Formula>
C47H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.506675

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.4840   -1.6510    0.0000 O   0  0
   15.7690   -1.2380    0.0000 C   0  0
   15.0550   -1.6510    0.0000 C   0  0  2  0  0  0
   15.0550   -2.4760    0.0000 C   0  0
   15.7690   -2.8880    0.0000 O   0  0
   14.3400   -1.2380    0.0000 O   0  0
   25.0570   -1.6510    0.0000 C   0  0
   24.3430   -1.2380    0.0000 C   0  0
   23.6280   -1.6510    0.0000 C   0  0
   22.9140   -1.2380    0.0000 C   0  0
   22.9140   -0.4130    0.0000 C   0  0
   22.1990   -0.0010    0.0000 C   0  0
   22.1990    0.8240    0.0000 C   0  0
   22.9140    1.2370    0.0000 C   0  0
   22.9140    2.0620    0.0000 C   0  0
   22.1990    2.4740    0.0000 C   0  0
   21.4850    2.0620    0.0000 C   0  0
   20.7700    2.4740    0.0000 C   0  0
   20.0560    2.0620    0.0000 C   0  0
   20.0560    1.2370    0.0000 C   0  0
   20.7700    0.8240    0.0000 C   0  0
   20.7700   -0.0010    0.0000 C   0  0
   20.0560   -0.4130    0.0000 C   0  0
   20.0560   -1.2380    0.0000 C   0  0
   19.3420   -1.6510    0.0000 C   0  0
   18.6270   -1.2380    0.0000 C   0  0
   17.9120   -1.6510    0.0000 C   0  0
   17.1980   -1.2380    0.0000 C   0  0
   17.1980   -0.4130    0.0000 O   0  0
   -2.8070   -1.2380    0.0000 C   0  0
   -2.0930   -1.6510    0.0000 C   0  0
   -1.3780   -1.2380    0.0000 C   0  0
   -0.6640   -1.6510    0.0000 C   0  0
    0.0510   -1.2380    0.0000 C   0  0
    0.7650   -1.6510    0.0000 C   0  0
    1.4800   -1.2380    0.0000 C   0  0
    2.1940   -1.6510    0.0000 C   0  0
    2.9090   -1.2380    0.0000 C   0  0
    3.6230   -1.6510    0.0000 C   0  0
    4.3380   -1.2380    0.0000 C   0  0
    5.0520   -1.6510    0.0000 C   0  0
    5.7660   -1.2380    0.0000 C   0  0
    6.4810   -1.6510    0.0000 C   0  0
    7.1960   -1.2380    0.0000 C   0  0
    7.9100   -1.6510    0.0000 C   0  0
    8.6240   -1.2380    0.0000 C   0  0
    9.3390   -1.6510    0.0000 C   0  0
   10.0530   -1.2380    0.0000 C   0  0
   10.7680   -1.6510    0.0000 C   0  0
   11.4820   -1.2380    0.0000 C   0  0
   12.1970   -1.6510    0.0000 C   0  0
   12.9110   -1.2380    0.0000 C   0  0
   13.6260   -1.6510    0.0000 C   0  0
   13.6260   -2.4760    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0/0:0)

> <Source_Id>
HMDB07789

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14472

> <Molecular_Formula>
C49H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.631875

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   17.4870   -6.4710    0.0000 O   0  0
   16.7730   -6.8840    0.0000 C   0  0
   16.0580   -6.4710    0.0000 C   0  0  2  0  0  0
   16.0580   -5.6460    0.0000 C   0  0
   16.7730   -5.2340    0.0000 O   0  0
   15.3440   -6.8840    0.0000 O   0  0
   16.7730  -12.6590    0.0000 C   0  0
   16.7730  -11.8340    0.0000 C   0  0
   16.0580  -11.4210    0.0000 C   0  0
   16.0580  -10.5960    0.0000 C   0  0
   16.7730  -10.1840    0.0000 C   0  0
   16.7730   -9.3590    0.0000 C   0  0
   17.4870   -8.9460    0.0000 C   0  0
   18.2020   -9.3590    0.0000 C   0  0
   18.9160   -8.9460    0.0000 C   0  0
   19.6310   -9.3590    0.0000 C   0  0
   19.6310  -10.1840    0.0000 C   0  0
   20.3450  -10.5960    0.0000 C   0  0
   21.0600  -10.1840    0.0000 C   0  0
   21.0600   -9.3590    0.0000 C   0  0
   21.7740   -8.9460    0.0000 C   0  0
   21.7740   -8.1210    0.0000 C   0  0
   21.0600   -7.7090    0.0000 C   0  0
   21.0600   -6.8840    0.0000 C   0  0
   20.3450   -6.4710    0.0000 C   0  0
   19.6310   -6.8840    0.0000 C   0  0
   18.9160   -6.4710    0.0000 C   0  0
   18.2020   -6.8840    0.0000 C   0  0
   18.2020   -7.7090    0.0000 O   0  0
   -1.0890   -8.1210    0.0000 C   0  0
   -0.3740   -7.7090    0.0000 C   0  0
    0.3400   -8.1210    0.0000 C   0  0
    1.0540   -7.7090    0.0000 C   0  0
    1.7690   -8.1210    0.0000 C   0  0
    2.4830   -7.7090    0.0000 C   0  0
    3.1980   -8.1210    0.0000 C   0  0
    3.9120   -7.7090    0.0000 C   0  0
    3.9120   -6.8840    0.0000 C   0  0
    4.6270   -6.4710    0.0000 C   0  0
    5.3410   -6.8840    0.0000 C   0  0
    6.0560   -6.4710    0.0000 C   0  0
    6.7700   -6.8840    0.0000 C   0  0
    7.4850   -6.4710    0.0000 C   0  0
    8.1990   -6.8840    0.0000 C   0  0
    8.9140   -6.4710    0.0000 C   0  0
    9.6280   -6.8840    0.0000 C   0  0
   10.3420   -6.4710    0.0000 C   0  0
   11.0570   -6.8840    0.0000 C   0  0
   11.7720   -6.4710    0.0000 C   0  0
   12.4860   -6.8840    0.0000 C   0  0
   13.2000   -6.4710    0.0000 C   0  0
   13.9150   -6.8840    0.0000 C   0  0
   14.6290   -6.4710    0.0000 C   0  0
   14.6290   -5.6460    0.0000 O   0  0
  1  2  1  0
  1 28  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07790

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14473

> <Molecular_Formula>
C49H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.616225

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   42.3270  -10.2010    0.0000 C   0  0
   42.3270  -11.0260    0.0000 C   0  0  1  0  0  0
   41.6120  -11.4380    0.0000 C   0  0
   43.0410   -9.7880    0.0000 O   0  0
   40.8980  -11.0260    0.0000 O   0  0
   43.0410  -11.4380    0.0000 O   0  0
   23.7500  -11.0260    0.0000 C   0  0
   24.4650  -11.4380    0.0000 C   0  0
   25.1790  -11.0260    0.0000 C   0  0
   25.8940  -11.4380    0.0000 C   0  0
   26.6080  -11.0260    0.0000 C   0  0
   27.3230  -11.4380    0.0000 C   0  0
   28.0370  -11.0260    0.0000 C   0  0
   28.7520  -11.4380    0.0000 C   0  0
   29.4660  -11.0260    0.0000 C   0  0
   30.1810  -11.4380    0.0000 C   0  0
   30.8950  -11.0260    0.0000 C   0  0
   31.6100  -11.4380    0.0000 C   0  0
   32.3240  -11.0260    0.0000 C   0  0
   33.0380  -11.4380    0.0000 C   0  0
   33.7530  -11.0260    0.0000 C   0  0
   34.4680  -11.4380    0.0000 C   0  0
   35.1820  -11.0260    0.0000 C   0  0
   35.8960  -11.4380    0.0000 C   0  0
   36.6110  -11.0260    0.0000 C   0  0
   37.3250  -11.4380    0.0000 C   0  0
   38.0400  -11.0260    0.0000 C   0  0
   38.7540  -11.4380    0.0000 C   0  0
   39.4690  -11.0260    0.0000 C   0  0
   40.1830  -11.4380    0.0000 C   0  0
   40.1830  -12.2630    0.0000 O   0  0
   53.0440  -11.4380    0.0000 C   0  0
   52.3290  -11.0260    0.0000 C   0  0
   51.6150  -11.4380    0.0000 C   0  0
   50.9000  -11.0260    0.0000 C   0  0
   50.1860  -11.4380    0.0000 C   0  0
   49.4710  -11.0260    0.0000 C   0  0
   48.7570  -11.4380    0.0000 C   0  0
   48.0420  -11.0260    0.0000 C   0  0
   47.3280  -11.4380    0.0000 C   0  0
   46.6140  -11.0260    0.0000 C   0  0
   45.8990  -11.4380    0.0000 C   0  0
   45.1840  -11.0260    0.0000 C   0  0
   44.4700  -11.4380    0.0000 C   0  0
   43.7560  -11.0260    0.0000 C   0  0
   43.7560  -10.2010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(24:0/14:0/0:0)

> <Source_Id>
HMDB07791

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14474

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   43.6030    1.6830    0.0000 C   0  0
   43.6030    2.5080    0.0000 C   0  0  1  0  0  0
   42.8880    2.9200    0.0000 C   0  0
   44.3170    1.2700    0.0000 O   0  0
   42.1740    2.5080    0.0000 O   0  0
   44.3170    2.9200    0.0000 O   0  0
   25.0270    2.5080    0.0000 C   0  0
   25.7410    2.9200    0.0000 C   0  0
   26.4560    2.5080    0.0000 C   0  0
   27.1700    2.9200    0.0000 C   0  0
   27.8840    2.5080    0.0000 C   0  0
   28.5990    2.9200    0.0000 C   0  0
   29.3130    2.5080    0.0000 C   0  0
   30.0280    2.9200    0.0000 C   0  0
   30.7420    2.5080    0.0000 C   0  0
   31.4570    2.9200    0.0000 C   0  0
   32.1710    2.5080    0.0000 C   0  0
   32.8860    2.9200    0.0000 C   0  0
   33.6000    2.5080    0.0000 C   0  0
   34.3150    2.9200    0.0000 C   0  0
   35.0290    2.5080    0.0000 C   0  0
   35.7440    2.9200    0.0000 C   0  0
   36.4580    2.5080    0.0000 C   0  0
   37.1730    2.9200    0.0000 C   0  0
   37.8870    2.5080    0.0000 C   0  0
   38.6020    2.9200    0.0000 C   0  0
   39.3160    2.5080    0.0000 C   0  0
   40.0300    2.9200    0.0000 C   0  0
   40.7450    2.5080    0.0000 C   0  0
   41.4590    2.9200    0.0000 C   0  0
   41.4590    3.7460    0.0000 O   0  0
   50.0330    5.3960    0.0000 C   0  0
   50.7480    4.9830    0.0000 C   0  0
   50.7480    4.1580    0.0000 C   0  0
   51.4620    3.7460    0.0000 C   0  0
   51.4620    2.9200    0.0000 C   0  0
   50.7480    2.5080    0.0000 C   0  0
   50.0330    2.9200    0.0000 C   0  0
   49.3190    2.5080    0.0000 C   0  0
   48.6040    2.9200    0.0000 C   0  0
   47.8900    2.5080    0.0000 C   0  0
   47.1750    2.9200    0.0000 C   0  0
   46.4610    2.5080    0.0000 C   0  0
   45.7460    2.9200    0.0000 C   0  0
   45.0320    2.5080    0.0000 C   0  0
   45.0320    1.6830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(24:0/14:1(9Z)/0:0)

> <Source_Id>
HMDB07792

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14475

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   44.0520    1.7940    0.0000 C   0  0
   44.0520    2.6190    0.0000 C   0  0  1  0  0  0
   43.3380    3.0320    0.0000 C   0  0
   44.7670    1.3820    0.0000 O   0  0
   42.6230    2.6190    0.0000 O   0  0
   44.7670    3.0320    0.0000 O   0  0
   25.4760    2.6190    0.0000 C   0  0
   26.1910    3.0320    0.0000 C   0  0
   26.9050    2.6190    0.0000 C   0  0
   27.6200    3.0320    0.0000 C   0  0
   28.3340    2.6190    0.0000 C   0  0
   29.0480    3.0320    0.0000 C   0  0
   29.7630    2.6190    0.0000 C   0  0
   30.4770    3.0320    0.0000 C   0  0
   31.1920    2.6190    0.0000 C   0  0
   31.9060    3.0320    0.0000 C   0  0
   32.6210    2.6190    0.0000 C   0  0
   33.3350    3.0320    0.0000 C   0  0
   34.0500    2.6190    0.0000 C   0  0
   34.7640    3.0320    0.0000 C   0  0
   35.4790    2.6190    0.0000 C   0  0
   36.1930    3.0320    0.0000 C   0  0
   36.9080    2.6190    0.0000 C   0  0
   37.6220    3.0320    0.0000 C   0  0
   38.3370    2.6190    0.0000 C   0  0
   39.0510    3.0320    0.0000 C   0  0
   39.7660    2.6190    0.0000 C   0  0
   40.4800    3.0320    0.0000 C   0  0
   41.1940    2.6190    0.0000 C   0  0
   41.9090    3.0320    0.0000 C   0  0
   41.9090    3.8560    0.0000 O   0  0
   55.4840    2.6190    0.0000 C   0  0
   54.7690    3.0320    0.0000 C   0  0
   54.0550    2.6190    0.0000 C   0  0
   53.3400    3.0320    0.0000 C   0  0
   52.6260    2.6190    0.0000 C   0  0
   51.9120    3.0320    0.0000 C   0  0
   51.1970    2.6190    0.0000 C   0  0
   50.4830    3.0320    0.0000 C   0  0
   49.7680    2.6190    0.0000 C   0  0
   49.0540    3.0320    0.0000 C   0  0
   48.3390    2.6190    0.0000 C   0  0
   47.6250    3.0320    0.0000 C   0  0
   46.9100    2.6190    0.0000 C   0  0
   46.1960    3.0320    0.0000 C   0  0
   45.4810    2.6190    0.0000 C   0  0
   45.4810    1.7940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 46  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
DG(24:0/15:0/0:0)

> <Source_Id>
HMDB07793

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14476

> <Molecular_Formula>
C42H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   42.6820  -10.5460    0.0000 C   0  0
   42.6820  -11.3710    0.0000 C   0  0  1  0  0  0
   41.9670  -11.7830    0.0000 C   0  0
   43.3960  -10.1330    0.0000 O   0  0
   41.2530  -11.3710    0.0000 O   0  0
   43.3960  -11.7830    0.0000 O   0  0
   24.1060  -11.3710    0.0000 C   0  0
   24.8200  -11.7830    0.0000 C   0  0
   25.5340  -11.3710    0.0000 C   0  0
   26.2490  -11.7830    0.0000 C   0  0
   26.9640  -11.3710    0.0000 C   0  0
   27.6780  -11.7830    0.0000 C   0  0
   28.3920  -11.3710    0.0000 C   0  0
   29.1070  -11.7830    0.0000 C   0  0
   29.8210  -11.3710    0.0000 C   0  0
   30.5360  -11.7830    0.0000 C   0  0
   31.2500  -11.3710    0.0000 C   0  0
   31.9650  -11.7830    0.0000 C   0  0
   32.6790  -11.3710    0.0000 C   0  0
   33.3940  -11.7830    0.0000 C   0  0
   34.1080  -11.3710    0.0000 C   0  0
   34.8230  -11.7830    0.0000 C   0  0
   35.5370  -11.3710    0.0000 C   0  0
   36.2520  -11.7830    0.0000 C   0  0
   36.9660  -11.3710    0.0000 C   0  0
   37.6800  -11.7830    0.0000 C   0  0
   38.3950  -11.3710    0.0000 C   0  0
   39.1100  -11.7830    0.0000 C   0  0
   39.8240  -11.3710    0.0000 C   0  0
   40.5380  -11.7830    0.0000 C   0  0
   40.5380  -12.6080    0.0000 O   0  0
   54.8280  -11.7830    0.0000 C   0  0
   54.1130  -11.3710    0.0000 C   0  0
   53.3990  -11.7830    0.0000 C   0  0
   52.6840  -11.3710    0.0000 C   0  0
   51.9700  -11.7830    0.0000 C   0  0
   51.2560  -11.3710    0.0000 C   0  0
   50.5410  -11.7830    0.0000 C   0  0
   49.8260  -11.3710    0.0000 C   0  0
   49.1120  -11.7830    0.0000 C   0  0
   48.3980  -11.3710    0.0000 C   0  0
   47.6830  -11.7830    0.0000 C   0  0
   46.9690  -11.3710    0.0000 C   0  0
   46.2540  -11.7830    0.0000 C   0  0
   45.5400  -11.3710    0.0000 C   0  0
   44.8250  -11.7830    0.0000 C   0  0
   44.1110  -11.3710    0.0000 C   0  0
   44.1110  -10.5460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(24:0/16:0/0:0)

> <Source_Id>
HMDB07794

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
14477

> <Molecular_Formula>
C43H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   43.6910    1.9790    0.0000 C   0  0
   43.6910    2.8040    0.0000 C   0  0  1  0  0  0
   42.9760    3.2170    0.0000 C   0  0
   44.4050    1.5670    0.0000 O   0  0
   42.2620    2.8040    0.0000 O   0  0
   44.4050    3.2170    0.0000 O   0  0
   25.1150    2.8040    0.0000 C   0  0
   25.8290    3.2170    0.0000 C   0  0
   26.5440    2.8040    0.0000 C   0  0
   27.2580    3.2170    0.0000 C   0  0
   27.9730    2.8040    0.0000 C   0  0
   28.6870    3.2170    0.0000 C   0  0
   29.4020    2.8040    0.0000 C   0  0
   30.1160    3.2170    0.0000 C   0  0
   30.8300    2.8040    0.0000 C   0  0
   31.5450    3.2170    0.0000 C   0  0
   32.2590    2.8040    0.0000 C   0  0
   32.9740    3.2170    0.0000 C   0  0
   33.6880    2.8040    0.0000 C   0  0
   34.4030    3.2170    0.0000 C   0  0
   35.1170    2.8040    0.0000 C   0  0
   35.8320    3.2170    0.0000 C   0  0
   36.5460    2.8040    0.0000 C   0  0
   37.2610    3.2170    0.0000 C   0  0
   37.9750    2.8040    0.0000 C   0  0
   38.6900    3.2170    0.0000 C   0  0
   39.4040    2.8040    0.0000 C   0  0
   40.1190    3.2170    0.0000 C   0  0
   40.8330    2.8040    0.0000 C   0  0
   41.5480    3.2170    0.0000 C   0  0
   41.5480    4.0420    0.0000 O   0  0
   49.4070    6.9290    0.0000 C   0  0
   50.1210    6.5170    0.0000 C   0  0
   50.1210    5.6920    0.0000 C   0  0
   50.8360    5.2790    0.0000 C   0  0
   50.8360    4.4540    0.0000 C   0  0
   51.5500    4.0420    0.0000 C   0  0
   51.5500    3.2170    0.0000 C   0  0
   50.8360    2.8040    0.0000 C   0  0
   50.1210    3.2170    0.0000 C   0  0
   49.4070    2.8040    0.0000 C   0  0
   48.6920    3.2170    0.0000 C   0  0
   47.9780    2.8040    0.0000 C   0  0
   47.2630    3.2170    0.0000 C   0  0
   46.5490    2.8040    0.0000 C   0  0
   45.8340    3.2170    0.0000 C   0  0
   45.1200    2.8040    0.0000 C   0  0
   45.1200    1.9790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(24:0/16:1(9Z)/0:0)

> <Source_Id>
HMDB07795

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14478

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   43.0020  -10.8910    0.0000 C   0  0
   43.0020  -11.7160    0.0000 C   0  0  1  0  0  0
   42.2870  -12.1290    0.0000 C   0  0
   43.7160  -10.4790    0.0000 O   0  0
   41.5730  -11.7160    0.0000 O   0  0
   43.7160  -12.1290    0.0000 O   0  0
   24.4250  -11.7160    0.0000 C   0  0
   25.1400  -12.1290    0.0000 C   0  0
   25.8540  -11.7160    0.0000 C   0  0
   26.5690  -12.1290    0.0000 C   0  0
   27.2830  -11.7160    0.0000 C   0  0
   27.9980  -12.1290    0.0000 C   0  0
   28.7120  -11.7160    0.0000 C   0  0
   29.4270  -12.1290    0.0000 C   0  0
   30.1410  -11.7160    0.0000 C   0  0
   30.8560  -12.1290    0.0000 C   0  0
   31.5700  -11.7160    0.0000 C   0  0
   32.2850  -12.1290    0.0000 C   0  0
   32.9990  -11.7160    0.0000 C   0  0
   33.7140  -12.1290    0.0000 C   0  0
   34.4280  -11.7160    0.0000 C   0  0
   35.1420  -12.1290    0.0000 C   0  0
   35.8570  -11.7160    0.0000 C   0  0
   36.5710  -12.1290    0.0000 C   0  0
   37.2860  -11.7160    0.0000 C   0  0
   38.0000  -12.1290    0.0000 C   0  0
   38.7150  -11.7160    0.0000 C   0  0
   39.4290  -12.1290    0.0000 C   0  0
   40.1440  -11.7160    0.0000 C   0  0
   40.8580  -12.1290    0.0000 C   0  0
   40.8580  -12.9540    0.0000 O   0  0
   56.5770  -12.1290    0.0000 C   0  0
   55.8620  -11.7160    0.0000 C   0  0
   55.1480  -12.1290    0.0000 C   0  0
   54.4330  -11.7160    0.0000 C   0  0
   53.7190  -12.1290    0.0000 C   0  0
   53.0040  -11.7160    0.0000 C   0  0
   52.2900  -12.1290    0.0000 C   0  0
   51.5750  -11.7160    0.0000 C   0  0
   50.8610  -12.1290    0.0000 C   0  0
   50.1460  -11.7160    0.0000 C   0  0
   49.4320  -12.1290    0.0000 C   0  0
   48.7170  -11.7160    0.0000 C   0  0
   48.0030  -12.1290    0.0000 C   0  0
   47.2880  -11.7160    0.0000 C   0  0
   46.5740  -12.1290    0.0000 C   0  0
   45.8600  -11.7160    0.0000 C   0  0
   45.1450  -12.1290    0.0000 C   0  0
   44.4310  -11.7160    0.0000 C   0  0
   44.4310  -10.8910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:0/0:0)

> <Source_Id>
HMDB07796

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
14479

> <Molecular_Formula>
C45H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.663175

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   44.0320    2.2660    0.0000 C   0  0
   44.0320    3.0910    0.0000 C   0  0  1  0  0  0
   43.3170    3.5040    0.0000 C   0  0
   44.7460    1.8540    0.0000 O   0  0
   42.6030    3.0910    0.0000 O   0  0
   44.7460    3.5040    0.0000 O   0  0
   25.4550    3.0910    0.0000 C   0  0
   26.1700    3.5040    0.0000 C   0  0
   26.8840    3.0910    0.0000 C   0  0
   27.5990    3.5040    0.0000 C   0  0
   28.3130    3.0910    0.0000 C   0  0
   29.0280    3.5040    0.0000 C   0  0
   29.7420    3.0910    0.0000 C   0  0
   30.4570    3.5040    0.0000 C   0  0
   31.1710    3.0910    0.0000 C   0  0
   31.8860    3.5040    0.0000 C   0  0
   32.6000    3.0910    0.0000 C   0  0
   33.3140    3.5040    0.0000 C   0  0
   34.0290    3.0910    0.0000 C   0  0
   34.7430    3.5040    0.0000 C   0  0
   35.4580    3.0910    0.0000 C   0  0
   36.1720    3.5040    0.0000 C   0  0
   36.8870    3.0910    0.0000 C   0  0
   37.6010    3.5040    0.0000 C   0  0
   38.3160    3.0910    0.0000 C   0  0
   39.0300    3.5040    0.0000 C   0  0
   39.7450    3.0910    0.0000 C   0  0
   40.4590    3.5040    0.0000 C   0  0
   41.1740    3.0910    0.0000 C   0  0
   41.8880    3.5040    0.0000 C   0  0
   41.8880    4.3290    0.0000 O   0  0
   51.1760    7.2160    0.0000 C   0  0
   51.8910    6.8040    0.0000 C   0  0
   51.8910    5.9790    0.0000 C   0  0
   52.6050    5.5660    0.0000 C   0  0
   52.6050    4.7410    0.0000 C   0  0
   53.3200    4.3290    0.0000 C   0  0
   53.3200    3.5040    0.0000 C   0  0
   52.6050    3.0910    0.0000 C   0  0
   51.8910    3.5040    0.0000 C   0  0
   51.1760    3.0910    0.0000 C   0  0
   50.4620    3.5040    0.0000 C   0  0
   49.7470    3.0910    0.0000 C   0  0
   49.0330    3.5040    0.0000 C   0  0
   48.3180    3.0910    0.0000 C   0  0
   47.6040    3.5040    0.0000 C   0  0
   46.8890    3.0910    0.0000 C   0  0
   46.1750    3.5040    0.0000 C   0  0
   45.4600    3.0910    0.0000 C   0  0
   45.4600    2.2660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:1(11Z)/0:0)

> <Source_Id>
HMDB07797

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14480

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   43.6680    2.2800    0.0000 C   0  0
   43.6680    3.1050    0.0000 C   0  0  1  0  0  0
   42.9530    3.5180    0.0000 C   0  0
   44.3820    1.8680    0.0000 O   0  0
   42.2390    3.1050    0.0000 O   0  0
   44.3820    3.5180    0.0000 O   0  0
   25.0910    3.1050    0.0000 C   0  0
   25.8060    3.5180    0.0000 C   0  0
   26.5200    3.1050    0.0000 C   0  0
   27.2350    3.5180    0.0000 C   0  0
   27.9490    3.1050    0.0000 C   0  0
   28.6640    3.5180    0.0000 C   0  0
   29.3780    3.1050    0.0000 C   0  0
   30.0930    3.5180    0.0000 C   0  0
   30.8070    3.1050    0.0000 C   0  0
   31.5220    3.5180    0.0000 C   0  0
   32.2360    3.1050    0.0000 C   0  0
   32.9500    3.5180    0.0000 C   0  0
   33.6650    3.1050    0.0000 C   0  0
   34.3790    3.5180    0.0000 C   0  0
   35.0940    3.1050    0.0000 C   0  0
   35.8080    3.5180    0.0000 C   0  0
   36.5230    3.1050    0.0000 C   0  0
   37.2370    3.5180    0.0000 C   0  0
   37.9520    3.1050    0.0000 C   0  0
   38.6660    3.5180    0.0000 C   0  0
   39.3810    3.1050    0.0000 C   0  0
   40.0950    3.5180    0.0000 C   0  0
   40.8100    3.1050    0.0000 C   0  0
   41.5240    3.5180    0.0000 C   0  0
   41.5240    4.3430    0.0000 O   0  0
   48.6690    8.4680    0.0000 C   0  0
   49.3830    8.0550    0.0000 C   0  0
   49.3830    7.2300    0.0000 C   0  0
   50.0980    6.8180    0.0000 C   0  0
   50.0980    5.9930    0.0000 C   0  0
   50.8120    5.5800    0.0000 C   0  0
   50.8120    4.7550    0.0000 C   0  0
   51.5270    4.3430    0.0000 C   0  0
   51.5270    3.5180    0.0000 C   0  0
   50.8120    3.1050    0.0000 C   0  0
   50.0980    3.5180    0.0000 C   0  0
   49.3830    3.1050    0.0000 C   0  0
   48.6690    3.5180    0.0000 C   0  0
   47.9540    3.1050    0.0000 C   0  0
   47.2400    3.5180    0.0000 C   0  0
   46.5250    3.1050    0.0000 C   0  0
   45.8110    3.5180    0.0000 C   0  0
   45.0960    3.1050    0.0000 C   0  0
   45.0960    2.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:1(9Z)/0:0)

> <Source_Id>
HMDB07798

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14481

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   43.8370    2.2100    0.0000 C   0  0
   43.8370    3.0350    0.0000 C   0  0  1  0  0  0
   43.1230    3.4480    0.0000 C   0  0
   44.5520    1.7980    0.0000 O   0  0
   42.4080    3.0350    0.0000 O   0  0
   44.5520    3.4480    0.0000 O   0  0
   25.2610    3.0350    0.0000 C   0  0
   25.9760    3.4480    0.0000 C   0  0
   26.6900    3.0350    0.0000 C   0  0
   27.4050    3.4480    0.0000 C   0  0
   28.1190    3.0350    0.0000 C   0  0
   28.8340    3.4480    0.0000 C   0  0
   29.5480    3.0350    0.0000 C   0  0
   30.2620    3.4480    0.0000 C   0  0
   30.9770    3.0350    0.0000 C   0  0
   31.6910    3.4480    0.0000 C   0  0
   32.4060    3.0350    0.0000 C   0  0
   33.1200    3.4480    0.0000 C   0  0
   33.8350    3.0350    0.0000 C   0  0
   34.5490    3.4480    0.0000 C   0  0
   35.2640    3.0350    0.0000 C   0  0
   35.9780    3.4480    0.0000 C   0  0
   36.6930    3.0350    0.0000 C   0  0
   37.4070    3.4480    0.0000 C   0  0
   38.1220    3.0350    0.0000 C   0  0
   38.8360    3.4480    0.0000 C   0  0
   39.5510    3.0350    0.0000 C   0  0
   40.2650    3.4480    0.0000 C   0  0
   40.9800    3.0350    0.0000 C   0  0
   41.6940    3.4480    0.0000 C   0  0
   41.6940    4.2730    0.0000 O   0  0
   48.8390    5.9230    0.0000 C   0  0
   49.5530    5.5100    0.0000 C   0  0
   50.2680    5.9230    0.0000 C   0  0
   50.9820    5.5100    0.0000 C   0  0
   51.6970    5.9230    0.0000 C   0  0
   52.4110    5.5100    0.0000 C   0  0
   52.4110    4.6850    0.0000 C   0  0
   51.6970    4.2730    0.0000 C   0  0
   51.6970    3.4480    0.0000 C   0  0
   50.9820    3.0350    0.0000 C   0  0
   50.2680    3.4480    0.0000 C   0  0
   49.5530    3.0350    0.0000 C   0  0
   48.8390    3.4480    0.0000 C   0  0
   48.1240    3.0350    0.0000 C   0  0
   47.4100    3.4480    0.0000 C   0  0
   46.6950    3.0350    0.0000 C   0  0
   45.9810    3.4480    0.0000 C   0  0
   45.2660    3.0350    0.0000 C   0  0
   45.2660    2.2100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07799

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14482

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   42.2980   -9.8890    0.0000 C   0  0
   42.2980  -10.7140    0.0000 C   0  0  1  0  0  0
   41.5840  -11.1260    0.0000 C   0  0
   43.0120   -9.4760    0.0000 O   0  0
   40.8690  -10.7140    0.0000 O   0  0
   43.0120  -11.1260    0.0000 O   0  0
   23.7220  -10.7140    0.0000 C   0  0
   24.4360  -11.1260    0.0000 C   0  0
   25.1510  -10.7140    0.0000 C   0  0
   25.8650  -11.1260    0.0000 C   0  0
   26.5800  -10.7140    0.0000 C   0  0
   27.2940  -11.1260    0.0000 C   0  0
   28.0080  -10.7140    0.0000 C   0  0
   28.7230  -11.1260    0.0000 C   0  0
   29.4380  -10.7140    0.0000 C   0  0
   30.1520  -11.1260    0.0000 C   0  0
   30.8660  -10.7140    0.0000 C   0  0
   31.5810  -11.1260    0.0000 C   0  0
   32.2950  -10.7140    0.0000 C   0  0
   33.0100  -11.1260    0.0000 C   0  0
   33.7240  -10.7140    0.0000 C   0  0
   34.4390  -11.1260    0.0000 C   0  0
   35.1530  -10.7140    0.0000 C   0  0
   35.8680  -11.1260    0.0000 C   0  0
   36.5820  -10.7140    0.0000 C   0  0
   37.2970  -11.1260    0.0000 C   0  0
   38.0110  -10.7140    0.0000 C   0  0
   38.7260  -11.1260    0.0000 C   0  0
   39.4400  -10.7140    0.0000 C   0  0
   40.1540  -11.1260    0.0000 C   0  0
   40.1540  -11.9510    0.0000 O   0  0
   45.1560   -9.8890    0.0000 C   0  0
   45.8700   -9.4760    0.0000 C   0  0
   45.8700   -8.6510    0.0000 C   0  0
   46.5850   -8.2390    0.0000 C   0  0
   46.5850   -7.4140    0.0000 C   0  0
   47.2990   -7.0010    0.0000 C   0  0
   48.0140   -7.4140    0.0000 C   0  0
   48.0140   -8.2390    0.0000 C   0  0
   48.7280   -8.6510    0.0000 C   0  0
   48.7280   -9.4760    0.0000 C   0  0
   48.0140   -9.8890    0.0000 C   0  0
   48.0140  -10.7140    0.0000 C   0  0
   47.2990  -11.1260    0.0000 C   0  0
   46.5850  -10.7140    0.0000 C   0  0
   45.8700  -11.1260    0.0000 C   0  0
   45.1560  -10.7140    0.0000 C   0  0
   44.4410  -11.1260    0.0000 C   0  0
   43.7270  -10.7140    0.0000 C   0  0
   43.7270   -9.8890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07800

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14483

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   43.8370    2.3140    0.0000 C   0  0
   43.8370    3.1390    0.0000 C   0  0  1  0  0  0
   43.1230    3.5520    0.0000 C   0  0
   44.5520    1.9020    0.0000 O   0  0
   42.4080    3.1390    0.0000 O   0  0
   44.5520    3.5520    0.0000 O   0  0
   25.2610    3.1390    0.0000 C   0  0
   25.9760    3.5520    0.0000 C   0  0
   26.6900    3.1390    0.0000 C   0  0
   27.4050    3.5520    0.0000 C   0  0
   28.1190    3.1390    0.0000 C   0  0
   28.8340    3.5520    0.0000 C   0  0
   29.5480    3.1390    0.0000 C   0  0
   30.2620    3.5520    0.0000 C   0  0
   30.9770    3.1390    0.0000 C   0  0
   31.6910    3.5520    0.0000 C   0  0
   32.4060    3.1390    0.0000 C   0  0
   33.1200    3.5520    0.0000 C   0  0
   33.8350    3.1390    0.0000 C   0  0
   34.5490    3.5520    0.0000 C   0  0
   35.2640    3.1390    0.0000 C   0  0
   35.9780    3.5520    0.0000 C   0  0
   36.6930    3.1390    0.0000 C   0  0
   37.4070    3.5520    0.0000 C   0  0
   38.1220    3.1390    0.0000 C   0  0
   38.8360    3.5520    0.0000 C   0  0
   39.5510    3.1390    0.0000 C   0  0
   40.2650    3.5520    0.0000 C   0  0
   40.9800    3.1390    0.0000 C   0  0
   41.6940    3.5520    0.0000 C   0  0
   41.6940    4.3770    0.0000 O   0  0
   49.5530    7.2640    0.0000 C   0  0
   50.2680    6.8520    0.0000 C   0  0
   50.9820    7.2640    0.0000 C   0  0
   51.6970    6.8520    0.0000 C   0  0
   51.6970    6.0270    0.0000 C   0  0
   52.4110    5.6140    0.0000 C   0  0
   52.4110    4.7890    0.0000 C   0  0
   51.6970    4.3770    0.0000 C   0  0
   51.6970    3.5520    0.0000 C   0  0
   50.9820    3.1390    0.0000 C   0  0
   50.2680    3.5520    0.0000 C   0  0
   49.5530    3.1390    0.0000 C   0  0
   48.8390    3.5520    0.0000 C   0  0
   48.1240    3.1390    0.0000 C   0  0
   47.4100    3.5520    0.0000 C   0  0
   46.6950    3.1390    0.0000 C   0  0
   45.9810    3.5520    0.0000 C   0  0
   45.2660    3.1390    0.0000 C   0  0
   45.2660    2.3140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07801

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14484

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   42.2980   -9.7680    0.0000 C   0  0
   42.2980  -10.5930    0.0000 C   0  0  1  0  0  0
   41.5840  -11.0060    0.0000 C   0  0
   43.0120   -9.3560    0.0000 O   0  0
   40.8690  -10.5930    0.0000 O   0  0
   43.0120  -11.0060    0.0000 O   0  0
   23.7220  -10.5930    0.0000 C   0  0
   24.4360  -11.0060    0.0000 C   0  0
   25.1510  -10.5930    0.0000 C   0  0
   25.8650  -11.0060    0.0000 C   0  0
   26.5800  -10.5930    0.0000 C   0  0
   27.2940  -11.0060    0.0000 C   0  0
   28.0080  -10.5930    0.0000 C   0  0
   28.7230  -11.0060    0.0000 C   0  0
   29.4380  -10.5930    0.0000 C   0  0
   30.1520  -11.0060    0.0000 C   0  0
   30.8660  -10.5930    0.0000 C   0  0
   31.5810  -11.0060    0.0000 C   0  0
   32.2950  -10.5930    0.0000 C   0  0
   33.0100  -11.0060    0.0000 C   0  0
   33.7240  -10.5930    0.0000 C   0  0
   34.4390  -11.0060    0.0000 C   0  0
   35.1530  -10.5930    0.0000 C   0  0
   35.8680  -11.0060    0.0000 C   0  0
   36.5820  -10.5930    0.0000 C   0  0
   37.2970  -11.0060    0.0000 C   0  0
   38.0110  -10.5930    0.0000 C   0  0
   38.7260  -11.0060    0.0000 C   0  0
   39.4400  -10.5930    0.0000 C   0  0
   40.1540  -11.0060    0.0000 C   0  0
   40.1540  -11.8310    0.0000 O   0  0
   44.4410   -8.5310    0.0000 C   0  0
   45.1560   -8.1180    0.0000 C   0  0
   45.1560   -7.2930    0.0000 C   0  0
   45.8700   -6.8810    0.0000 C   0  0
   46.5850   -7.2930    0.0000 C   0  0
   47.2990   -6.8810    0.0000 C   0  0
   48.0140   -7.2930    0.0000 C   0  0
   48.0140   -8.1180    0.0000 C   0  0
   48.7280   -8.5310    0.0000 C   0  0
   48.7280   -9.3560    0.0000 C   0  0
   48.0140   -9.7680    0.0000 C   0  0
   48.0140  -10.5930    0.0000 C   0  0
   47.2990  -11.0060    0.0000 C   0  0
   46.5850  -10.5930    0.0000 C   0  0
   45.8700  -11.0060    0.0000 C   0  0
   45.1560  -10.5930    0.0000 C   0  0
   44.4410  -11.0060    0.0000 C   0  0
   43.7270  -10.5930    0.0000 C   0  0
   43.7270   -9.7680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07802

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14485

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   43.2900  -11.2380    0.0000 C   0  0
   43.2900  -12.0630    0.0000 C   0  0  1  0  0  0
   42.5760  -12.4760    0.0000 C   0  0
   44.0040  -10.8260    0.0000 O   0  0
   41.8610  -12.0630    0.0000 O   0  0
   44.0040  -12.4760    0.0000 O   0  0
   24.7140  -12.0630    0.0000 C   0  0
   25.4280  -12.4760    0.0000 C   0  0
   26.1430  -12.0630    0.0000 C   0  0
   26.8570  -12.4760    0.0000 C   0  0
   27.5720  -12.0630    0.0000 C   0  0
   28.2860  -12.4760    0.0000 C   0  0
   29.0010  -12.0630    0.0000 C   0  0
   29.7150  -12.4760    0.0000 C   0  0
   30.4300  -12.0630    0.0000 C   0  0
   31.1440  -12.4760    0.0000 C   0  0
   31.8580  -12.0630    0.0000 C   0  0
   32.5730  -12.4760    0.0000 C   0  0
   33.2880  -12.0630    0.0000 C   0  0
   34.0020  -12.4760    0.0000 C   0  0
   34.7160  -12.0630    0.0000 C   0  0
   35.4310  -12.4760    0.0000 C   0  0
   36.1450  -12.0630    0.0000 C   0  0
   36.8600  -12.4760    0.0000 C   0  0
   37.5740  -12.0630    0.0000 C   0  0
   38.2890  -12.4760    0.0000 C   0  0
   39.0030  -12.0630    0.0000 C   0  0
   39.7180  -12.4760    0.0000 C   0  0
   40.4320  -12.0630    0.0000 C   0  0
   41.1470  -12.4760    0.0000 C   0  0
   41.1470  -13.3000    0.0000 O   0  0
   58.2940  -12.4760    0.0000 C   0  0
   57.5800  -12.0630    0.0000 C   0  0
   56.8650  -12.4760    0.0000 C   0  0
   56.1500  -12.0630    0.0000 C   0  0
   55.4360  -12.4760    0.0000 C   0  0
   54.7220  -12.0630    0.0000 C   0  0
   54.0070  -12.4760    0.0000 C   0  0
   53.2930  -12.0630    0.0000 C   0  0
   52.5780  -12.4760    0.0000 C   0  0
   51.8640  -12.0630    0.0000 C   0  0
   51.1490  -12.4760    0.0000 C   0  0
   50.4350  -12.0630    0.0000 C   0  0
   49.7200  -12.4760    0.0000 C   0  0
   49.0060  -12.0630    0.0000 C   0  0
   48.2910  -12.4760    0.0000 C   0  0
   47.5770  -12.0630    0.0000 C   0  0
   46.8620  -12.4760    0.0000 C   0  0
   46.1480  -12.0630    0.0000 C   0  0
   45.4340  -12.4760    0.0000 C   0  0
   44.7190  -12.0630    0.0000 C   0  0
   44.7190  -11.2380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:0/0:0)

> <Source_Id>
HMDB07803

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
14486

> <Molecular_Formula>
C47H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.694475

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   43.9890    2.5720    0.0000 C   0  0
   43.9890    3.3970    0.0000 C   0  0  1  0  0  0
   43.2740    3.8090    0.0000 C   0  0
   44.7030    2.1590    0.0000 O   0  0
   42.5600    3.3970    0.0000 O   0  0
   44.7030    3.8090    0.0000 O   0  0
   25.4130    3.3970    0.0000 C   0  0
   26.1270    3.8090    0.0000 C   0  0
   26.8420    3.3970    0.0000 C   0  0
   27.5560    3.8090    0.0000 C   0  0
   28.2710    3.3970    0.0000 C   0  0
   28.9850    3.8090    0.0000 C   0  0
   29.7000    3.3970    0.0000 C   0  0
   30.4140    3.8090    0.0000 C   0  0
   31.1280    3.3970    0.0000 C   0  0
   31.8430    3.8090    0.0000 C   0  0
   32.5570    3.3970    0.0000 C   0  0
   33.2720    3.8090    0.0000 C   0  0
   33.9860    3.3970    0.0000 C   0  0
   34.7010    3.8090    0.0000 C   0  0
   35.4150    3.3970    0.0000 C   0  0
   36.1300    3.8090    0.0000 C   0  0
   36.8440    3.3970    0.0000 C   0  0
   37.5590    3.8090    0.0000 C   0  0
   38.2730    3.3970    0.0000 C   0  0
   38.9880    3.8090    0.0000 C   0  0
   39.7020    3.3970    0.0000 C   0  0
   40.4170    3.8090    0.0000 C   0  0
   41.1310    3.3970    0.0000 C   0  0
   41.8460    3.8090    0.0000 C   0  0
   41.8460    4.6340    0.0000 O   0  0
   50.4190    8.7590    0.0000 C   0  0
   51.1340    8.3470    0.0000 C   0  0
   51.1340    7.5220    0.0000 C   0  0
   51.8480    7.1090    0.0000 C   0  0
   51.8480    6.2840    0.0000 C   0  0
   52.5630    5.8720    0.0000 C   0  0
   52.5630    5.0470    0.0000 C   0  0
   53.2770    4.6340    0.0000 C   0  0
   53.2770    3.8090    0.0000 C   0  0
   52.5630    3.3970    0.0000 C   0  0
   51.8480    3.8090    0.0000 C   0  0
   51.1340    3.3970    0.0000 C   0  0
   50.4190    3.8090    0.0000 C   0  0
   49.7050    3.3970    0.0000 C   0  0
   48.9900    3.8090    0.0000 C   0  0
   48.2760    3.3970    0.0000 C   0  0
   47.5610    3.8090    0.0000 C   0  0
   46.8470    3.3970    0.0000 C   0  0
   46.1320    3.8090    0.0000 C   0  0
   45.4180    3.3970    0.0000 C   0  0
   45.4180    2.5720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:1(11Z)/0:0)

> <Source_Id>
HMDB07804

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14487

> <Molecular_Formula>
C47H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.678825

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   44.1520    2.5040    0.0000 C   0  0
   44.1520    3.3290    0.0000 C   0  0  1  0  0  0
   43.4380    3.7420    0.0000 C   0  0
   44.8670    2.0920    0.0000 O   0  0
   42.7240    3.3290    0.0000 O   0  0
   44.8670    3.7420    0.0000 O   0  0
   25.5760    3.3290    0.0000 C   0  0
   26.2910    3.7420    0.0000 C   0  0
   27.0050    3.3290    0.0000 C   0  0
   27.7200    3.7420    0.0000 C   0  0
   28.4340    3.3290    0.0000 C   0  0
   29.1480    3.7420    0.0000 C   0  0
   29.8630    3.3290    0.0000 C   0  0
   30.5780    3.7420    0.0000 C   0  0
   31.2920    3.3290    0.0000 C   0  0
   32.0060    3.7420    0.0000 C   0  0
   32.7210    3.3290    0.0000 C   0  0
   33.4350    3.7420    0.0000 C   0  0
   34.1500    3.3290    0.0000 C   0  0
   34.8640    3.7420    0.0000 C   0  0
   35.5790    3.3290    0.0000 C   0  0
   36.2930    3.7420    0.0000 C   0  0
   37.0080    3.3290    0.0000 C   0  0
   37.7220    3.7420    0.0000 C   0  0
   38.4370    3.3290    0.0000 C   0  0
   39.1510    3.7420    0.0000 C   0  0
   39.8660    3.3290    0.0000 C   0  0
   40.5800    3.7420    0.0000 C   0  0
   41.2940    3.3290    0.0000 C   0  0
   42.0090    3.7420    0.0000 C   0  0
   42.0090    4.5670    0.0000 O   0  0
   50.5830    6.2170    0.0000 C   0  0
   51.2970    5.8040    0.0000 C   0  0
   52.0120    6.2170    0.0000 C   0  0
   52.7260    5.8040    0.0000 C   0  0
   53.4400    6.2170    0.0000 C   0  0
   54.1550    5.8040    0.0000 C   0  0
   54.1550    4.9790    0.0000 C   0  0
   53.4400    4.5670    0.0000 C   0  0
   53.4400    3.7420    0.0000 C   0  0
   52.7260    3.3290    0.0000 C   0  0
   52.0120    3.7420    0.0000 C   0  0
   51.2970    3.3290    0.0000 C   0  0
   50.5830    3.7420    0.0000 C   0  0
   49.8680    3.3290    0.0000 C   0  0
   49.1540    3.7420    0.0000 C   0  0
   48.4390    3.3290    0.0000 C   0  0
   47.7250    3.7420    0.0000 C   0  0
   47.0100    3.3290    0.0000 C   0  0
   46.2960    3.7420    0.0000 C   0  0
   45.5810    3.3290    0.0000 C   0  0
   45.5810    2.5040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07805

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14488

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.6810    2.5640    0.0000 C   0  0
   42.6810    3.3890    0.0000 C   0  0  1  0  0  0
   41.9670    3.8020    0.0000 C   0  0
   43.3960    2.1520    0.0000 O   0  0
   41.2520    3.3890    0.0000 O   0  0
   43.3960    3.8020    0.0000 O   0  0
   24.1050    3.3890    0.0000 C   0  0
   24.8200    3.8020    0.0000 C   0  0
   25.5340    3.3890    0.0000 C   0  0
   26.2490    3.8020    0.0000 C   0  0
   26.9630    3.3890    0.0000 C   0  0
   27.6780    3.8020    0.0000 C   0  0
   28.3920    3.3890    0.0000 C   0  0
   29.1060    3.8020    0.0000 C   0  0
   29.8210    3.3890    0.0000 C   0  0
   30.5350    3.8020    0.0000 C   0  0
   31.2500    3.3890    0.0000 C   0  0
   31.9640    3.8020    0.0000 C   0  0
   32.6790    3.3890    0.0000 C   0  0
   33.3930    3.8020    0.0000 C   0  0
   34.1080    3.3890    0.0000 C   0  0
   34.8220    3.8020    0.0000 C   0  0
   35.5370    3.3890    0.0000 C   0  0
   36.2510    3.8020    0.0000 C   0  0
   36.9660    3.3890    0.0000 C   0  0
   37.6800    3.8020    0.0000 C   0  0
   38.3950    3.3890    0.0000 C   0  0
   39.1090    3.8020    0.0000 C   0  0
   39.8240    3.3890    0.0000 C   0  0
   40.5380    3.8020    0.0000 C   0  0
   40.5380    4.6260    0.0000 O   0  0
   43.3960   11.2260    0.0000 C   0  0
   44.1100   10.8140    0.0000 C   0  0
   44.1100    9.9890    0.0000 C   0  0
   44.8250    9.5760    0.0000 C   0  0
   44.8250    8.7520    0.0000 C   0  0
   45.5390    8.3390    0.0000 C   0  0
   45.5390    7.5140    0.0000 C   0  0
   46.2540    7.1020    0.0000 C   0  0
   46.9680    7.5140    0.0000 C   0  0
   47.6830    7.1020    0.0000 C   0  0
   47.6830    6.2760    0.0000 C   0  0
   48.3970    5.8640    0.0000 C   0  0
   48.3970    5.0390    0.0000 C   0  0
   47.6830    4.6260    0.0000 C   0  0
   47.6830    3.8020    0.0000 C   0  0
   46.9680    3.3890    0.0000 C   0  0
   46.2540    3.8020    0.0000 C   0  0
   45.5390    3.3890    0.0000 C   0  0
   44.8250    3.8020    0.0000 C   0  0
   44.1100    3.3890    0.0000 C   0  0
   44.1100    2.5640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07806

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14489

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.6130  -10.2730    0.0000 C   0  0
   42.6130  -11.0980    0.0000 C   0  0  1  0  0  0
   41.8980  -11.5110    0.0000 C   0  0
   43.3270   -9.8610    0.0000 O   0  0
   41.1840  -11.0980    0.0000 O   0  0
   43.3270  -11.5110    0.0000 O   0  0
   24.0370  -11.0980    0.0000 C   0  0
   24.7510  -11.5110    0.0000 C   0  0
   25.4660  -11.0980    0.0000 C   0  0
   26.1800  -11.5110    0.0000 C   0  0
   26.8950  -11.0980    0.0000 C   0  0
   27.6090  -11.5110    0.0000 C   0  0
   28.3240  -11.0980    0.0000 C   0  0
   29.0380  -11.5110    0.0000 C   0  0
   29.7520  -11.0980    0.0000 C   0  0
   30.4670  -11.5110    0.0000 C   0  0
   31.1810  -11.0980    0.0000 C   0  0
   31.8960  -11.5110    0.0000 C   0  0
   32.6100  -11.0980    0.0000 C   0  0
   33.3250  -11.5110    0.0000 C   0  0
   34.0390  -11.0980    0.0000 C   0  0
   34.7540  -11.5110    0.0000 C   0  0
   35.4680  -11.0980    0.0000 C   0  0
   36.1830  -11.5110    0.0000 C   0  0
   36.8970  -11.0980    0.0000 C   0  0
   37.6120  -11.5110    0.0000 C   0  0
   38.3260  -11.0980    0.0000 C   0  0
   39.0410  -11.5110    0.0000 C   0  0
   39.7550  -11.0980    0.0000 C   0  0
   40.4700  -11.5110    0.0000 C   0  0
   40.4700  -12.3360    0.0000 O   0  0
   46.9000  -10.2730    0.0000 C   0  0
   47.6140   -9.8610    0.0000 C   0  0
   47.6140   -9.0360    0.0000 C   0  0
   48.3290   -8.6230    0.0000 C   0  0
   48.3290   -7.7980    0.0000 C   0  0
   49.0430   -7.3860    0.0000 C   0  0
   49.7580   -7.7980    0.0000 C   0  0
   49.7580   -8.6230    0.0000 C   0  0
   50.4720   -9.0360    0.0000 C   0  0
   50.4720   -9.8610    0.0000 C   0  0
   49.7580  -10.2730    0.0000 C   0  0
   49.7580  -11.0980    0.0000 C   0  0
   49.0430  -11.5110    0.0000 C   0  0
   48.3290  -11.0980    0.0000 C   0  0
   47.6140  -11.5110    0.0000 C   0  0
   46.9000  -11.0980    0.0000 C   0  0
   46.1850  -11.5110    0.0000 C   0  0
   45.4710  -11.0980    0.0000 C   0  0
   44.7560  -11.5110    0.0000 C   0  0
   44.0420  -11.0980    0.0000 C   0  0
   44.0420  -10.2730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07807

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14490

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   43.0320    2.2270    0.0000 C   0  0
   43.0320    3.0520    0.0000 C   0  0  1  0  0  0
   42.3170    3.4640    0.0000 C   0  0
   43.7460    1.8140    0.0000 O   0  0
   41.6030    3.0520    0.0000 O   0  0
   43.7460    3.4640    0.0000 O   0  0
   24.4550    3.0520    0.0000 C   0  0
   25.1700    3.4640    0.0000 C   0  0
   25.8840    3.0520    0.0000 C   0  0
   26.5990    3.4640    0.0000 C   0  0
   27.3130    3.0520    0.0000 C   0  0
   28.0280    3.4640    0.0000 C   0  0
   28.7420    3.0520    0.0000 C   0  0
   29.4570    3.4640    0.0000 C   0  0
   30.1710    3.0520    0.0000 C   0  0
   30.8860    3.4640    0.0000 C   0  0
   31.6000    3.0520    0.0000 C   0  0
   32.3150    3.4640    0.0000 C   0  0
   33.0290    3.0520    0.0000 C   0  0
   33.7440    3.4640    0.0000 C   0  0
   34.4580    3.0520    0.0000 C   0  0
   35.1720    3.4640    0.0000 C   0  0
   35.8870    3.0520    0.0000 C   0  0
   36.6010    3.4640    0.0000 C   0  0
   37.3160    3.0520    0.0000 C   0  0
   38.0300    3.4640    0.0000 C   0  0
   38.7450    3.0520    0.0000 C   0  0
   39.4590    3.4640    0.0000 C   0  0
   40.1740    3.0520    0.0000 C   0  0
   40.8880    3.4640    0.0000 C   0  0
   40.8880    4.2900    0.0000 O   0  0
   47.3180    4.7020    0.0000 C   0  0
   46.6040    4.2900    0.0000 C   0  0
   45.8900    4.7020    0.0000 C   0  0
   45.8900    5.5270    0.0000 C   0  0
   45.1750    5.9400    0.0000 C   0  0
   45.1750    6.7640    0.0000 C   0  0
   45.8900    7.1770    0.0000 C   0  0
   46.6040    6.7640    0.0000 C   0  0
   47.3180    7.1770    0.0000 C   0  0
   48.0330    6.7640    0.0000 C   0  0
   48.0330    5.9400    0.0000 C   0  0
   48.7470    5.5270    0.0000 C   0  0
   48.7470    4.7020    0.0000 C   0  0
   48.0330    4.2900    0.0000 C   0  0
   48.0330    3.4640    0.0000 C   0  0
   47.3180    3.0520    0.0000 C   0  0
   46.6040    3.4640    0.0000 C   0  0
   45.8900    3.0520    0.0000 C   0  0
   45.1750    3.4640    0.0000 C   0  0
   44.4610    3.0520    0.0000 C   0  0
   44.4610    2.2270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07808

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14491

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.6130  -10.1580    0.0000 C   0  0
   42.6130  -10.9820    0.0000 C   0  0  1  0  0  0
   41.8980  -11.3950    0.0000 C   0  0
   43.3270   -9.7450    0.0000 O   0  0
   41.1840  -10.9820    0.0000 O   0  0
   43.3270  -11.3950    0.0000 O   0  0
   24.0370  -10.9820    0.0000 C   0  0
   24.7510  -11.3950    0.0000 C   0  0
   25.4660  -10.9820    0.0000 C   0  0
   26.1800  -11.3950    0.0000 C   0  0
   26.8950  -10.9820    0.0000 C   0  0
   27.6090  -11.3950    0.0000 C   0  0
   28.3240  -10.9820    0.0000 C   0  0
   29.0380  -11.3950    0.0000 C   0  0
   29.7520  -10.9820    0.0000 C   0  0
   30.4670  -11.3950    0.0000 C   0  0
   31.1810  -10.9820    0.0000 C   0  0
   31.8960  -11.3950    0.0000 C   0  0
   32.6100  -10.9820    0.0000 C   0  0
   33.3250  -11.3950    0.0000 C   0  0
   34.0390  -10.9820    0.0000 C   0  0
   34.7540  -11.3950    0.0000 C   0  0
   35.4680  -10.9820    0.0000 C   0  0
   36.1830  -11.3950    0.0000 C   0  0
   36.8970  -10.9820    0.0000 C   0  0
   37.6120  -11.3950    0.0000 C   0  0
   38.3260  -10.9820    0.0000 C   0  0
   39.0410  -11.3950    0.0000 C   0  0
   39.7550  -10.9820    0.0000 C   0  0
   40.4700  -11.3950    0.0000 C   0  0
   40.4700  -12.2200    0.0000 O   0  0
   46.1850   -8.9200    0.0000 C   0  0
   46.9000   -8.5080    0.0000 C   0  0
   46.9000   -7.6820    0.0000 C   0  0
   47.6140   -7.2700    0.0000 C   0  0
   48.3290   -7.6820    0.0000 C   0  0
   49.0430   -7.2700    0.0000 C   0  0
   49.7580   -7.6820    0.0000 C   0  0
   49.7580   -8.5080    0.0000 C   0  0
   50.4720   -8.9200    0.0000 C   0  0
   50.4720   -9.7450    0.0000 C   0  0
   49.7580  -10.1580    0.0000 C   0  0
   49.7580  -10.9820    0.0000 C   0  0
   49.0430  -11.3950    0.0000 C   0  0
   48.3290  -10.9820    0.0000 C   0  0
   47.6140  -11.3950    0.0000 C   0  0
   46.9000  -10.9820    0.0000 C   0  0
   46.1850  -11.3950    0.0000 C   0  0
   45.4710  -10.9820    0.0000 C   0  0
   44.7560  -11.3950    0.0000 C   0  0
   44.0420  -10.9820    0.0000 C   0  0
   44.0420  -10.1580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07809

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14492

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   42.9380    2.1650    0.0000 C   0  0
   42.9380    2.9900    0.0000 C   0  0  1  0  0  0
   42.2240    3.4030    0.0000 C   0  0
   43.6530    1.7530    0.0000 O   0  0
   41.5090    2.9900    0.0000 O   0  0
   43.6530    3.4030    0.0000 O   0  0
   24.3620    2.9900    0.0000 C   0  0
   25.0760    3.4030    0.0000 C   0  0
   25.7910    2.9900    0.0000 C   0  0
   26.5050    3.4030    0.0000 C   0  0
   27.2200    2.9900    0.0000 C   0  0
   27.9340    3.4030    0.0000 C   0  0
   28.6490    2.9900    0.0000 C   0  0
   29.3630    3.4030    0.0000 C   0  0
   30.0780    2.9900    0.0000 C   0  0
   30.7920    3.4030    0.0000 C   0  0
   31.5070    2.9900    0.0000 C   0  0
   32.2210    3.4030    0.0000 C   0  0
   32.9360    2.9900    0.0000 C   0  0
   33.6500    3.4030    0.0000 C   0  0
   34.3650    2.9900    0.0000 C   0  0
   35.0790    3.4030    0.0000 C   0  0
   35.7940    2.9900    0.0000 C   0  0
   36.5080    3.4030    0.0000 C   0  0
   37.2220    2.9900    0.0000 C   0  0
   37.9370    3.4030    0.0000 C   0  0
   38.6510    2.9900    0.0000 C   0  0
   39.3660    3.4030    0.0000 C   0  0
   40.0800    2.9900    0.0000 C   0  0
   40.7950    3.4030    0.0000 C   0  0
   40.7950    4.2280    0.0000 O   0  0
   45.7960    4.6400    0.0000 C   0  0
   45.0820    4.2280    0.0000 C   0  0
   44.3670    4.6400    0.0000 C   0  0
   44.3670    5.4650    0.0000 C   0  0
   45.0820    5.8780    0.0000 C   0  0
   45.0820    6.7030    0.0000 C   0  0
   45.7960    7.1150    0.0000 C   0  0
   46.5110    6.7030    0.0000 C   0  0
   47.2250    7.1150    0.0000 C   0  0
   47.9400    6.7030    0.0000 C   0  0
   47.9400    5.8780    0.0000 C   0  0
   48.6540    5.4650    0.0000 C   0  0
   48.6540    4.6400    0.0000 C   0  0
   47.9400    4.2280    0.0000 C   0  0
   47.9400    3.4030    0.0000 C   0  0
   47.2250    2.9900    0.0000 C   0  0
   46.5110    3.4030    0.0000 C   0  0
   45.7960    2.9900    0.0000 C   0  0
   45.0820    3.4030    0.0000 C   0  0
   44.3670    2.9900    0.0000 C   0  0
   44.3670    2.1650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07810

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14493

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   44.0420  -11.9880    0.0000 C   0  0
   44.0420  -12.8130    0.0000 C   0  0  1  0  0  0
   43.3270  -13.2260    0.0000 C   0  0
   44.7560  -11.5760    0.0000 O   0  0
   42.6130  -12.8130    0.0000 O   0  0
   44.7560  -13.2260    0.0000 O   0  0
   25.4650  -12.8130    0.0000 C   0  0
   26.1800  -13.2260    0.0000 C   0  0
   26.8940  -12.8130    0.0000 C   0  0
   27.6090  -13.2260    0.0000 C   0  0
   28.3230  -12.8130    0.0000 C   0  0
   29.0380  -13.2260    0.0000 C   0  0
   29.7520  -12.8130    0.0000 C   0  0
   30.4670  -13.2260    0.0000 C   0  0
   31.1810  -12.8130    0.0000 C   0  0
   31.8960  -13.2260    0.0000 C   0  0
   32.6100  -12.8130    0.0000 C   0  0
   33.3250  -13.2260    0.0000 C   0  0
   34.0390  -12.8130    0.0000 C   0  0
   34.7540  -13.2260    0.0000 C   0  0
   35.4680  -12.8130    0.0000 C   0  0
   36.1820  -13.2260    0.0000 C   0  0
   36.8970  -12.8130    0.0000 C   0  0
   37.6110  -13.2260    0.0000 C   0  0
   38.3260  -12.8130    0.0000 C   0  0
   39.0400  -13.2260    0.0000 C   0  0
   39.7550  -12.8130    0.0000 C   0  0
   40.4690  -13.2260    0.0000 C   0  0
   41.1840  -12.8130    0.0000 C   0  0
   41.8980  -13.2260    0.0000 C   0  0
   41.8980  -14.0510    0.0000 O   0  0
   60.4740  -13.2260    0.0000 C   0  0
   59.7600  -12.8130    0.0000 C   0  0
   59.0460  -13.2260    0.0000 C   0  0
   58.3310  -12.8130    0.0000 C   0  0
   57.6170  -13.2260    0.0000 C   0  0
   56.9020  -12.8130    0.0000 C   0  0
   56.1880  -13.2260    0.0000 C   0  0
   55.4730  -12.8130    0.0000 C   0  0
   54.7590  -13.2260    0.0000 C   0  0
   54.0440  -12.8130    0.0000 C   0  0
   53.3300  -13.2260    0.0000 C   0  0
   52.6150  -12.8130    0.0000 C   0  0
   51.9010  -13.2260    0.0000 C   0  0
   51.1860  -12.8130    0.0000 C   0  0
   50.4720  -13.2260    0.0000 C   0  0
   49.7570  -12.8130    0.0000 C   0  0
   49.0430  -13.2260    0.0000 C   0  0
   48.3280  -12.8130    0.0000 C   0  0
   47.6140  -13.2260    0.0000 C   0  0
   46.9000  -12.8130    0.0000 C   0  0
   46.1850  -13.2260    0.0000 C   0  0
   45.4710  -12.8130    0.0000 C   0  0
   45.4710  -11.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:0/0:0)

> <Source_Id>
HMDB07811

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
14494

> <Molecular_Formula>
C49H96O5

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.725775

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   44.2800    2.8680    0.0000 C   0  0
   44.2800    3.6930    0.0000 C   0  0  1  0  0  0
   43.5660    4.1060    0.0000 C   0  0
   44.9940    2.4560    0.0000 O   0  0
   42.8510    3.6930    0.0000 O   0  0
   44.9940    4.1060    0.0000 O   0  0
   25.7040    3.6930    0.0000 C   0  0
   26.4180    4.1060    0.0000 C   0  0
   27.1330    3.6930    0.0000 C   0  0
   27.8470    4.1060    0.0000 C   0  0
   28.5620    3.6930    0.0000 C   0  0
   29.2760    4.1060    0.0000 C   0  0
   29.9910    3.6930    0.0000 C   0  0
   30.7050    4.1060    0.0000 C   0  0
   31.4200    3.6930    0.0000 C   0  0
   32.1340    4.1060    0.0000 C   0  0
   32.8480    3.6930    0.0000 C   0  0
   33.5630    4.1060    0.0000 C   0  0
   34.2770    3.6930    0.0000 C   0  0
   34.9920    4.1060    0.0000 C   0  0
   35.7060    3.6930    0.0000 C   0  0
   36.4210    4.1060    0.0000 C   0  0
   37.1350    3.6930    0.0000 C   0  0
   37.8500    4.1060    0.0000 C   0  0
   38.5640    3.6930    0.0000 C   0  0
   39.2790    4.1060    0.0000 C   0  0
   39.9930    3.6930    0.0000 C   0  0
   40.7080    4.1060    0.0000 C   0  0
   41.4220    3.6930    0.0000 C   0  0
   42.1370    4.1060    0.0000 C   0  0
   42.1370    4.9310    0.0000 O   0  0
   52.1390    9.0560    0.0000 C   0  0
   52.8540    8.6430    0.0000 C   0  0
   52.8540    7.8180    0.0000 C   0  0
   53.5680    7.4060    0.0000 C   0  0
   53.5680    6.5810    0.0000 C   0  0
   54.2830    6.1680    0.0000 C   0  0
   54.2830    5.3430    0.0000 C   0  0
   54.9970    4.9310    0.0000 C   0  0
   54.9970    4.1060    0.0000 C   0  0
   54.2830    3.6930    0.0000 C   0  0
   53.5680    4.1060    0.0000 C   0  0
   52.8540    3.6930    0.0000 C   0  0
   52.1390    4.1060    0.0000 C   0  0
   51.4250    3.6930    0.0000 C   0  0
   50.7100    4.1060    0.0000 C   0  0
   49.9960    3.6930    0.0000 C   0  0
   49.2810    4.1060    0.0000 C   0  0
   48.5670    3.6930    0.0000 C   0  0
   47.8520    4.1060    0.0000 C   0  0
   47.1380    3.6930    0.0000 C   0  0
   46.4230    4.1060    0.0000 C   0  0
   45.7090    3.6930    0.0000 C   0  0
   45.7090    2.8680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:1(13Z)/0:0)

> <Source_Id>
HMDB07812

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14495

> <Molecular_Formula>
C49H94O5

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.710125

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   44.4380    2.8030    0.0000 C   0  0
   44.4380    3.6280    0.0000 C   0  0  1  0  0  0
   43.7230    4.0410    0.0000 C   0  0
   45.1520    2.3910    0.0000 O   0  0
   43.0090    3.6280    0.0000 O   0  0
   45.1520    4.0410    0.0000 O   0  0
   25.8610    3.6280    0.0000 C   0  0
   26.5760    4.0410    0.0000 C   0  0
   27.2900    3.6280    0.0000 C   0  0
   28.0050    4.0410    0.0000 C   0  0
   28.7190    3.6280    0.0000 C   0  0
   29.4340    4.0410    0.0000 C   0  0
   30.1480    3.6280    0.0000 C   0  0
   30.8630    4.0410    0.0000 C   0  0
   31.5770    3.6280    0.0000 C   0  0
   32.2920    4.0410    0.0000 C   0  0
   33.0060    3.6280    0.0000 C   0  0
   33.7200    4.0410    0.0000 C   0  0
   34.4350    3.6280    0.0000 C   0  0
   35.1490    4.0410    0.0000 C   0  0
   35.8640    3.6280    0.0000 C   0  0
   36.5780    4.0410    0.0000 C   0  0
   37.2930    3.6280    0.0000 C   0  0
   38.0070    4.0410    0.0000 C   0  0
   38.7220    3.6280    0.0000 C   0  0
   39.4360    4.0410    0.0000 C   0  0
   40.1510    3.6280    0.0000 C   0  0
   40.8650    4.0410    0.0000 C   0  0
   41.5800    3.6280    0.0000 C   0  0
   42.2940    4.0410    0.0000 C   0  0
   42.2940    4.8660    0.0000 O   0  0
   52.2970    6.5160    0.0000 C   0  0
   53.0110    6.1030    0.0000 C   0  0
   53.7260    6.5160    0.0000 C   0  0
   54.4400    6.1030    0.0000 C   0  0
   55.1550    6.5160    0.0000 C   0  0
   55.8690    6.1030    0.0000 C   0  0
   55.8690    5.2780    0.0000 C   0  0
   55.1550    4.8660    0.0000 C   0  0
   55.1550    4.0410    0.0000 C   0  0
   54.4400    3.6280    0.0000 C   0  0
   53.7260    4.0410    0.0000 C   0  0
   53.0110    3.6280    0.0000 C   0  0
   52.2970    4.0410    0.0000 C   0  0
   51.5820    3.6280    0.0000 C   0  0
   50.8680    4.0410    0.0000 C   0  0
   50.1530    3.6280    0.0000 C   0  0
   49.4390    4.0410    0.0000 C   0  0
   48.7240    3.6280    0.0000 C   0  0
   48.0100    4.0410    0.0000 C   0  0
   47.2950    3.6280    0.0000 C   0  0
   46.5810    4.0410    0.0000 C   0  0
   45.8660    3.6280    0.0000 C   0  0
   45.8660    2.8030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07813

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14496

> <Molecular_Formula>
C49H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.694475

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   43.3580    2.5360    0.0000 C   0  0
   43.3580    3.3610    0.0000 C   0  0  1  0  0  0
   42.6430    3.7740    0.0000 C   0  0
   44.0720    2.1240    0.0000 O   0  0
   41.9290    3.3610    0.0000 O   0  0
   44.0720    3.7740    0.0000 O   0  0
   24.7810    3.3610    0.0000 C   0  0
   25.4960    3.7740    0.0000 C   0  0
   26.2100    3.3610    0.0000 C   0  0
   26.9250    3.7740    0.0000 C   0  0
   27.6390    3.3610    0.0000 C   0  0
   28.3540    3.7740    0.0000 C   0  0
   29.0680    3.3610    0.0000 C   0  0
   29.7830    3.7740    0.0000 C   0  0
   30.4970    3.3610    0.0000 C   0  0
   31.2120    3.7740    0.0000 C   0  0
   31.9260    3.3610    0.0000 C   0  0
   32.6410    3.7740    0.0000 C   0  0
   33.3550    3.3610    0.0000 C   0  0
   34.0690    3.7740    0.0000 C   0  0
   34.7840    3.3610    0.0000 C   0  0
   35.4980    3.7740    0.0000 C   0  0
   36.2130    3.3610    0.0000 C   0  0
   36.9270    3.7740    0.0000 C   0  0
   37.6420    3.3610    0.0000 C   0  0
   38.3560    3.7740    0.0000 C   0  0
   39.0710    3.3610    0.0000 C   0  0
   39.7850    3.7740    0.0000 C   0  0
   40.5000    3.3610    0.0000 C   0  0
   41.2140    3.7740    0.0000 C   0  0
   41.2140    4.5990    0.0000 O   0  0
   49.0730    5.0110    0.0000 C   0  0
   48.3590    4.5990    0.0000 C   0  0
   47.6440    5.0110    0.0000 C   0  0
   47.6440    5.8360    0.0000 C   0  0
   46.9300    6.2490    0.0000 C   0  0
   46.9300    7.0740    0.0000 C   0  0
   47.6440    7.4860    0.0000 C   0  0
   48.3590    7.0740    0.0000 C   0  0
   49.0730    7.4860    0.0000 C   0  0
   49.7880    7.0740    0.0000 C   0  0
   49.7880    6.2490    0.0000 C   0  0
   50.5020    5.8360    0.0000 C   0  0
   50.5020    5.0110    0.0000 C   0  0
   49.7880    4.5990    0.0000 C   0  0
   49.7880    3.7740    0.0000 C   0  0
   49.0730    3.3610    0.0000 C   0  0
   48.3590    3.7740    0.0000 C   0  0
   47.6440    3.3610    0.0000 C   0  0
   46.9300    3.7740    0.0000 C   0  0
   46.2150    3.3610    0.0000 C   0  0
   45.5010    3.7740    0.0000 C   0  0
   44.7860    3.3610    0.0000 C   0  0
   44.7860    2.5360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07814

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14497

> <Molecular_Formula>
C49H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.663175

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   41.6830   -9.2970    0.0000 C   0  0
   41.6830  -10.1220    0.0000 C   0  0  1  0  0  0
   40.9690  -10.5350    0.0000 C   0  0
   42.3980   -8.8850    0.0000 O   0  0
   40.2540  -10.1220    0.0000 O   0  0
   42.3980  -10.5350    0.0000 O   0  0
   23.1070  -10.1220    0.0000 C   0  0
   23.8210  -10.5350    0.0000 C   0  0
   24.5360  -10.1220    0.0000 C   0  0
   25.2500  -10.5350    0.0000 C   0  0
   25.9650  -10.1220    0.0000 C   0  0
   26.6790  -10.5350    0.0000 C   0  0
   27.3940  -10.1220    0.0000 C   0  0
   28.1080  -10.5350    0.0000 C   0  0
   28.8230  -10.1220    0.0000 C   0  0
   29.5370  -10.5350    0.0000 C   0  0
   30.2520  -10.1220    0.0000 C   0  0
   30.9660  -10.5350    0.0000 C   0  0
   31.6800  -10.1220    0.0000 C   0  0
   32.3950  -10.5350    0.0000 C   0  0
   33.1090  -10.1220    0.0000 C   0  0
   33.8240  -10.5350    0.0000 C   0  0
   34.5380  -10.1220    0.0000 C   0  0
   35.2530  -10.5350    0.0000 C   0  0
   35.9670  -10.1220    0.0000 C   0  0
   36.6820  -10.5350    0.0000 C   0  0
   37.3960  -10.1220    0.0000 C   0  0
   38.1110  -10.5350    0.0000 C   0  0
   38.8250  -10.1220    0.0000 C   0  0
   39.5400  -10.5350    0.0000 C   0  0
   39.5400  -11.3600    0.0000 O   0  0
   40.2540   -4.3470    0.0000 C   0  0
   40.2540   -5.1720    0.0000 C   0  0
   40.9690   -5.5850    0.0000 C   0  0
   40.9690   -6.4100    0.0000 C   0  0
   41.6830   -6.8220    0.0000 C   0  0
   41.6830   -7.6470    0.0000 C   0  0
   42.3980   -8.0600    0.0000 C   0  0
   43.1120   -7.6470    0.0000 C   0  0
   43.1120   -6.8220    0.0000 C   0  0
   43.8260   -6.4100    0.0000 C   0  0
   44.5410   -6.8220    0.0000 C   0  0
   45.2550   -6.4100    0.0000 C   0  0
   45.9700   -6.8220    0.0000 C   0  0
   45.9700   -7.6470    0.0000 C   0  0
   46.6840   -8.0600    0.0000 C   0  0
   46.6840   -8.8850    0.0000 C   0  0
   45.9700   -9.2970    0.0000 C   0  0
   45.9700  -10.1220    0.0000 C   0  0
   45.2550  -10.5350    0.0000 C   0  0
   44.5410  -10.1220    0.0000 C   0  0
   43.8260  -10.5350    0.0000 C   0  0
   43.1120  -10.1220    0.0000 C   0  0
   43.1120   -9.2970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07815

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14498

> <Molecular_Formula>
C49H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.647525

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   43.2680    2.4770    0.0000 C   0  0
   43.2680    3.3020    0.0000 C   0  0  1  0  0  0
   42.5530    3.7140    0.0000 C   0  0
   43.9820    2.0640    0.0000 O   0  0
   41.8390    3.3020    0.0000 O   0  0
   43.9820    3.7140    0.0000 O   0  0
   24.6910    3.3020    0.0000 C   0  0
   25.4060    3.7140    0.0000 C   0  0
   26.1200    3.3020    0.0000 C   0  0
   26.8350    3.7140    0.0000 C   0  0
   27.5490    3.3020    0.0000 C   0  0
   28.2640    3.7140    0.0000 C   0  0
   28.9780    3.3020    0.0000 C   0  0
   29.6930    3.7140    0.0000 C   0  0
   30.4070    3.3020    0.0000 C   0  0
   31.1220    3.7140    0.0000 C   0  0
   31.8360    3.3020    0.0000 C   0  0
   32.5500    3.7140    0.0000 C   0  0
   33.2650    3.3020    0.0000 C   0  0
   33.9790    3.7140    0.0000 C   0  0
   34.6940    3.3020    0.0000 C   0  0
   35.4080    3.7140    0.0000 C   0  0
   36.1230    3.3020    0.0000 C   0  0
   36.8370    3.7140    0.0000 C   0  0
   37.5520    3.3020    0.0000 C   0  0
   38.2660    3.7140    0.0000 C   0  0
   38.9810    3.3020    0.0000 C   0  0
   39.6950    3.7140    0.0000 C   0  0
   40.4100    3.3020    0.0000 C   0  0
   41.1240    3.7140    0.0000 C   0  0
   41.1240    4.5390    0.0000 O   0  0
   47.5540    4.9520    0.0000 C   0  0
   46.8400    4.5390    0.0000 C   0  0
   46.1250    4.9520    0.0000 C   0  0
   46.1250    5.7770    0.0000 C   0  0
   46.8400    6.1890    0.0000 C   0  0
   46.8400    7.0140    0.0000 C   0  0
   47.5540    7.4270    0.0000 C   0  0
   48.2690    7.0140    0.0000 C   0  0
   48.9830    7.4270    0.0000 C   0  0
   49.6980    7.0140    0.0000 C   0  0
   49.6980    6.1890    0.0000 C   0  0
   50.4120    5.7770    0.0000 C   0  0
   50.4120    4.9520    0.0000 C   0  0
   49.6980    4.5390    0.0000 C   0  0
   49.6980    3.7140    0.0000 C   0  0
   48.9830    3.3020    0.0000 C   0  0
   48.2690    3.7140    0.0000 C   0  0
   47.5540    3.3020    0.0000 C   0  0
   46.8400    3.7140    0.0000 C   0  0
   46.1250    3.3020    0.0000 C   0  0
   45.4110    3.7140    0.0000 C   0  0
   44.6960    3.3020    0.0000 C   0  0
   44.6960    2.4770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07816

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14499

> <Molecular_Formula>
C49H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.647525

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   41.7730   -9.3420    0.0000 C   0  0
   41.7730  -10.1670    0.0000 C   0  0  1  0  0  0
   41.0590  -10.5790    0.0000 C   0  0
   42.4880   -8.9290    0.0000 O   0  0
   40.3440  -10.1670    0.0000 O   0  0
   42.4880  -10.5790    0.0000 O   0  0
   23.1970  -10.1670    0.0000 C   0  0
   23.9110  -10.5790    0.0000 C   0  0
   24.6260  -10.1670    0.0000 C   0  0
   25.3400  -10.5790    0.0000 C   0  0
   26.0550  -10.1670    0.0000 C   0  0
   26.7690  -10.5790    0.0000 C   0  0
   27.4840  -10.1670    0.0000 C   0  0
   28.1980  -10.5790    0.0000 C   0  0
   28.9130  -10.1670    0.0000 C   0  0
   29.6270  -10.5790    0.0000 C   0  0
   30.3420  -10.1670    0.0000 C   0  0
   31.0560  -10.5790    0.0000 C   0  0
   31.7700  -10.1670    0.0000 C   0  0
   32.4850  -10.5790    0.0000 C   0  0
   33.1990  -10.1670    0.0000 C   0  0
   33.9140  -10.5790    0.0000 C   0  0
   34.6280  -10.1670    0.0000 C   0  0
   35.3430  -10.5790    0.0000 C   0  0
   36.0570  -10.1670    0.0000 C   0  0
   36.7720  -10.5790    0.0000 C   0  0
   37.4860  -10.1670    0.0000 C   0  0
   38.2010  -10.5790    0.0000 C   0  0
   38.9150  -10.1670    0.0000 C   0  0
   39.6300  -10.5790    0.0000 C   0  0
   39.6300  -11.4040    0.0000 O   0  0
   41.7730   -4.3920    0.0000 C   0  0
   41.7730   -5.2170    0.0000 C   0  0
   42.4880   -5.6290    0.0000 C   0  0
   42.4880   -6.4540    0.0000 C   0  0
   41.7730   -6.8670    0.0000 C   0  0
   41.7730   -7.6920    0.0000 C   0  0
   42.4880   -8.1040    0.0000 C   0  0
   43.2020   -7.6920    0.0000 C   0  0
   43.2020   -6.8670    0.0000 C   0  0
   43.9160   -6.4540    0.0000 C   0  0
   44.6310   -6.8670    0.0000 C   0  0
   45.3450   -6.4540    0.0000 C   0  0
   46.0600   -6.8670    0.0000 C   0  0
   46.0600   -7.6920    0.0000 C   0  0
   46.7740   -8.1040    0.0000 C   0  0
   46.7740   -8.9290    0.0000 C   0  0
   46.0600   -9.3420    0.0000 C   0  0
   46.0600  -10.1670    0.0000 C   0  0
   45.3450  -10.5790    0.0000 C   0  0
   44.6310  -10.1670    0.0000 C   0  0
   43.9160  -10.5790    0.0000 C   0  0
   43.2020  -10.1670    0.0000 C   0  0
   43.2020   -9.3420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07817

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14500

> <Molecular_Formula>
C49H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.631875

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   43.7860  -11.9340    0.0000 C   0  0
   43.7860  -12.7590    0.0000 C   0  0  1  0  0  0
   43.0720  -13.1710    0.0000 C   0  0
   44.5010  -11.5210    0.0000 O   0  0
   42.3570  -12.7590    0.0000 O   0  0
   44.5010  -13.1710    0.0000 O   0  0
   25.2100  -12.7590    0.0000 C   0  0
   25.9240  -13.1710    0.0000 C   0  0
   26.6390  -12.7590    0.0000 C   0  0
   27.3530  -13.1710    0.0000 C   0  0
   28.0680  -12.7590    0.0000 C   0  0
   28.7820  -13.1710    0.0000 C   0  0
   29.4970  -12.7590    0.0000 C   0  0
   30.2110  -13.1710    0.0000 C   0  0
   30.9260  -12.7590    0.0000 C   0  0
   31.6400  -13.1710    0.0000 C   0  0
   32.3540  -12.7590    0.0000 C   0  0
   33.0690  -13.1710    0.0000 C   0  0
   33.7840  -12.7590    0.0000 C   0  0
   34.4980  -13.1710    0.0000 C   0  0
   35.2120  -12.7590    0.0000 C   0  0
   35.9270  -13.1710    0.0000 C   0  0
   36.6410  -12.7590    0.0000 C   0  0
   37.3560  -13.1710    0.0000 C   0  0
   38.0700  -12.7590    0.0000 C   0  0
   38.7850  -13.1710    0.0000 C   0  0
   39.4990  -12.7590    0.0000 C   0  0
   40.2140  -13.1710    0.0000 C   0  0
   40.9280  -12.7590    0.0000 C   0  0
   41.6430  -13.1710    0.0000 C   0  0
   41.6430  -13.9960    0.0000 O   0  0
   61.6480  -13.1710    0.0000 C   0  0
   60.9330  -12.7590    0.0000 C   0  0
   60.2190  -13.1710    0.0000 C   0  0
   59.5040  -12.7590    0.0000 C   0  0
   58.7900  -13.1710    0.0000 C   0  0
   58.0760  -12.7590    0.0000 C   0  0
   57.3610  -13.1710    0.0000 C   0  0
   56.6470  -12.7590    0.0000 C   0  0
   55.9320  -13.1710    0.0000 C   0  0
   55.2180  -12.7590    0.0000 C   0  0
   54.5030  -13.1710    0.0000 C   0  0
   53.7890  -12.7590    0.0000 C   0  0
   53.0740  -13.1710    0.0000 C   0  0
   52.3600  -12.7590    0.0000 C   0  0
   51.6450  -13.1710    0.0000 C   0  0
   50.9310  -12.7590    0.0000 C   0  0
   50.2160  -13.1710    0.0000 C   0  0
   49.5020  -12.7590    0.0000 C   0  0
   48.7870  -13.1710    0.0000 C   0  0
   48.0730  -12.7590    0.0000 C   0  0
   47.3580  -13.1710    0.0000 C   0  0
   46.6440  -12.7590    0.0000 C   0  0
   45.9300  -13.1710    0.0000 C   0  0
   45.2150  -12.7590    0.0000 C   0  0
   45.2150  -11.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 55  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Synonyms>
DG(24:0/24:0/0:0)

> <Source_Id>
HMDB07818

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
14501

> <Molecular_Formula>
C51H100O5

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.757075

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   44.5440    3.1690    0.0000 C   0  0
   44.5440    3.9940    0.0000 C   0  0  1  0  0  0
   43.8300    4.4070    0.0000 C   0  0
   45.2580    2.7570    0.0000 O   0  0
   43.1150    3.9940    0.0000 O   0  0
   45.2580    4.4070    0.0000 O   0  0
   25.9680    3.9940    0.0000 C   0  0
   26.6820    4.4070    0.0000 C   0  0
   27.3970    3.9940    0.0000 C   0  0
   28.1110    4.4070    0.0000 C   0  0
   28.8260    3.9940    0.0000 C   0  0
   29.5400    4.4070    0.0000 C   0  0
   30.2550    3.9940    0.0000 C   0  0
   30.9690    4.4070    0.0000 C   0  0
   31.6840    3.9940    0.0000 C   0  0
   32.3980    4.4070    0.0000 C   0  0
   33.1120    3.9940    0.0000 C   0  0
   33.8270    4.4070    0.0000 C   0  0
   34.5410    3.9940    0.0000 C   0  0
   35.2560    4.4070    0.0000 C   0  0
   35.9700    3.9940    0.0000 C   0  0
   36.6850    4.4070    0.0000 C   0  0
   37.3990    3.9940    0.0000 C   0  0
   38.1140    4.4070    0.0000 C   0  0
   38.8280    3.9940    0.0000 C   0  0
   39.5430    4.4070    0.0000 C   0  0
   40.2570    3.9940    0.0000 C   0  0
   40.9720    4.4070    0.0000 C   0  0
   41.6860    3.9940    0.0000 C   0  0
   42.4010    4.4070    0.0000 C   0  0
   42.4010    5.2320    0.0000 O   0  0
   53.8320    9.3570    0.0000 C   0  0
   54.5470    8.9440    0.0000 C   0  0
   54.5470    8.1190    0.0000 C   0  0
   55.2610    7.7070    0.0000 C   0  0
   55.2610    6.8820    0.0000 C   0  0
   55.9760    6.4690    0.0000 C   0  0
   55.9760    5.6440    0.0000 C   0  0
   56.6900    5.2320    0.0000 C   0  0
   56.6900    4.4070    0.0000 C   0  0
   55.9760    3.9940    0.0000 C   0  0
   55.2610    4.4070    0.0000 C   0  0
   54.5470    3.9940    0.0000 C   0  0
   53.8320    4.4070    0.0000 C   0  0
   53.1180    3.9940    0.0000 C   0  0
   52.4030    4.4070    0.0000 C   0  0
   51.6890    3.9940    0.0000 C   0  0
   50.9740    4.4070    0.0000 C   0  0
   50.2600    3.9940    0.0000 C   0  0
   49.5450    4.4070    0.0000 C   0  0
   48.8310    3.9940    0.0000 C   0  0
   48.1160    4.4070    0.0000 C   0  0
   47.4020    3.9940    0.0000 C   0  0
   46.6870    4.4070    0.0000 C   0  0
   45.9730    3.9940    0.0000 C   0  0
   45.9730    3.1690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 55  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Synonyms>
DG(24:0/24:1(15Z)/0:0)

> <Source_Id>
HMDB07819

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:0/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14502

> <Molecular_Formula>
C51H98O5

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.741425

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   32.9980   -8.4610    0.0000 C   0  0
   32.9980   -9.2860    0.0000 C   0  0  1  0  0  0
   32.2830   -9.6980    0.0000 C   0  0
   33.7120   -8.0490    0.0000 O   0  0
   31.5690   -9.2860    0.0000 O   0  0
   33.7120   -9.6980    0.0000 O   0  0
   26.5670  -10.5240    0.0000 C   0  0
   25.8530  -10.9360    0.0000 C   0  0
   25.1380  -10.5240    0.0000 C   0  0
   24.4240  -10.9360    0.0000 C   0  0
   23.7090  -10.5240    0.0000 C   0  0
   22.9950  -10.9360    0.0000 C   0  0
   22.2800  -10.5240    0.0000 C   0  0
   21.5660  -10.9360    0.0000 C   0  0
   20.8520  -10.5240    0.0000 C   0  0
   20.8520   -9.6980    0.0000 C   0  0
   21.5660   -9.2860    0.0000 C   0  0
   22.2800   -9.6980    0.0000 C   0  0
   22.9950   -9.2860    0.0000 C   0  0
   23.7090   -9.6980    0.0000 C   0  0
   24.4240   -9.2860    0.0000 C   0  0
   25.1380   -9.6980    0.0000 C   0  0
   25.8530   -9.2860    0.0000 C   0  0
   26.5670   -9.6980    0.0000 C   0  0
   27.2820   -9.2860    0.0000 C   0  0
   27.9960   -9.6980    0.0000 C   0  0
   28.7110   -9.2860    0.0000 C   0  0
   29.4250   -9.6980    0.0000 C   0  0
   30.1400   -9.2860    0.0000 C   0  0
   30.8540   -9.6980    0.0000 C   0  0
   30.8540  -10.5240    0.0000 O   0  0
   43.7150   -9.6980    0.0000 C   0  0
   43.0000   -9.2860    0.0000 C   0  0
   42.2860   -9.6980    0.0000 C   0  0
   41.5710   -9.2860    0.0000 C   0  0
   40.8570   -9.6980    0.0000 C   0  0
   40.1420   -9.2860    0.0000 C   0  0
   39.4280   -9.6980    0.0000 C   0  0
   38.7130   -9.2860    0.0000 C   0  0
   37.9990   -9.6980    0.0000 C   0  0
   37.2840   -9.2860    0.0000 C   0  0
   36.5700   -9.6980    0.0000 C   0  0
   35.8550   -9.2860    0.0000 C   0  0
   35.1410   -9.6980    0.0000 C   0  0
   34.4260   -9.2860    0.0000 C   0  0
   34.4260   -8.4610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/14:0/0:0)

> <Source_Id>
HMDB07820

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/14:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14503

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   31.6070   -2.2480    0.0000 C   0  0
   31.6070   -1.4220    0.0000 C   0  0  1  0  0  0
   30.8930   -1.0100    0.0000 C   0  0
   32.3220   -2.6600    0.0000 O   0  0
   30.1780   -1.4220    0.0000 O   0  0
   32.3220   -1.0100    0.0000 O   0  0
   21.6050   -6.3720    0.0000 C   0  0
   20.8900   -5.9600    0.0000 C   0  0
   20.8900   -5.1350    0.0000 C   0  0
   20.1760   -4.7220    0.0000 C   0  0
   20.1760   -3.8980    0.0000 C   0  0
   19.4610   -3.4850    0.0000 C   0  0
   19.4610   -2.6600    0.0000 C   0  0
   18.7470   -2.2480    0.0000 C   0  0
   18.7470   -1.4220    0.0000 C   0  0
   19.4610   -1.0100    0.0000 C   0  0
   20.1760   -1.4220    0.0000 C   0  0
   20.8900   -1.0100    0.0000 C   0  0
   21.6050   -1.4220    0.0000 C   0  0
   22.3190   -1.0100    0.0000 C   0  0
   23.0340   -1.4220    0.0000 C   0  0
   23.7480   -1.0100    0.0000 C   0  0
   24.4620   -1.4220    0.0000 C   0  0
   25.1770   -1.0100    0.0000 C   0  0
   25.8920   -1.4220    0.0000 C   0  0
   26.6060   -1.0100    0.0000 C   0  0
   27.3200   -1.4220    0.0000 C   0  0
   28.0350   -1.0100    0.0000 C   0  0
   28.7490   -1.4220    0.0000 C   0  0
   29.4640   -1.0100    0.0000 C   0  0
   29.4640   -0.1850    0.0000 O   0  0
   38.0380    1.4650    0.0000 C   0  0
   38.7520    1.0520    0.0000 C   0  0
   38.7520    0.2280    0.0000 C   0  0
   39.4660   -0.1850    0.0000 C   0  0
   39.4660   -1.0100    0.0000 C   0  0
   38.7520   -1.4220    0.0000 C   0  0
   38.0380   -1.0100    0.0000 C   0  0
   37.3230   -1.4220    0.0000 C   0  0
   36.6080   -1.0100    0.0000 C   0  0
   35.8940   -1.4220    0.0000 C   0  0
   35.1800   -1.0100    0.0000 C   0  0
   34.4650   -1.4220    0.0000 C   0  0
   33.7510   -1.0100    0.0000 C   0  0
   33.0360   -1.4220    0.0000 C   0  0
   33.0360   -2.2480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/14:1(9Z)/0:0)

> <Source_Id>
HMDB07821

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/14:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14504

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.0370   -2.1350    0.0000 C   0  0
   32.0370   -1.3100    0.0000 C   0  0  1  0  0  0
   31.3220   -0.8980    0.0000 C   0  0
   32.7520   -2.5480    0.0000 O   0  0
   30.6080   -1.3100    0.0000 O   0  0
   32.7520   -0.8980    0.0000 O   0  0
   22.0340   -6.2600    0.0000 C   0  0
   21.3200   -5.8480    0.0000 C   0  0
   21.3200   -5.0230    0.0000 C   0  0
   20.6060   -4.6100    0.0000 C   0  0
   20.6060   -3.7850    0.0000 C   0  0
   19.8910   -3.3730    0.0000 C   0  0
   19.8910   -2.5480    0.0000 C   0  0
   19.1760   -2.1350    0.0000 C   0  0
   19.1760   -1.3100    0.0000 C   0  0
   19.8910   -0.8980    0.0000 C   0  0
   20.6060   -1.3100    0.0000 C   0  0
   21.3200   -0.8980    0.0000 C   0  0
   22.0340   -1.3100    0.0000 C   0  0
   22.7490   -0.8980    0.0000 C   0  0
   23.4630   -1.3100    0.0000 C   0  0
   24.1780   -0.8980    0.0000 C   0  0
   24.8920   -1.3100    0.0000 C   0  0
   25.6070   -0.8980    0.0000 C   0  0
   26.3210   -1.3100    0.0000 C   0  0
   27.0360   -0.8980    0.0000 C   0  0
   27.7500   -1.3100    0.0000 C   0  0
   28.4650   -0.8980    0.0000 C   0  0
   29.1790   -1.3100    0.0000 C   0  0
   29.8940   -0.8980    0.0000 C   0  0
   29.8940   -0.0730    0.0000 O   0  0
   43.4680   -1.3100    0.0000 C   0  0
   42.7540   -0.8980    0.0000 C   0  0
   42.0400   -1.3100    0.0000 C   0  0
   41.3250   -0.8980    0.0000 C   0  0
   40.6110   -1.3100    0.0000 C   0  0
   39.8960   -0.8980    0.0000 C   0  0
   39.1820   -1.3100    0.0000 C   0  0
   38.4670   -0.8980    0.0000 C   0  0
   37.7530   -1.3100    0.0000 C   0  0
   37.0380   -0.8980    0.0000 C   0  0
   36.3240   -1.3100    0.0000 C   0  0
   35.6090   -0.8980    0.0000 C   0  0
   34.8950   -1.3100    0.0000 C   0  0
   34.1800   -0.8980    0.0000 C   0  0
   33.4660   -1.3100    0.0000 C   0  0
   33.4660   -2.1350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 46  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/15:0/0:0)

> <Source_Id>
HMDB07822

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/15:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14505

> <Molecular_Formula>
C42H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.600575

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.3140   -8.7730    0.0000 C   0  0
   33.3140   -9.5980    0.0000 C   0  0  1  0  0  0
   32.6000  -10.0100    0.0000 C   0  0
   34.0280   -8.3600    0.0000 O   0  0
   31.8850   -9.5980    0.0000 O   0  0
   34.0280  -10.0100    0.0000 O   0  0
   26.8840  -10.8350    0.0000 C   0  0
   26.1690  -11.2480    0.0000 C   0  0
   25.4550  -10.8350    0.0000 C   0  0
   24.7400  -11.2480    0.0000 C   0  0
   24.0260  -10.8350    0.0000 C   0  0
   23.3110  -11.2480    0.0000 C   0  0
   22.5970  -10.8350    0.0000 C   0  0
   21.8820  -11.2480    0.0000 C   0  0
   21.1680  -10.8350    0.0000 C   0  0
   21.1680  -10.0100    0.0000 C   0  0
   21.8820   -9.5980    0.0000 C   0  0
   22.5970  -10.0100    0.0000 C   0  0
   23.3110   -9.5980    0.0000 C   0  0
   24.0260  -10.0100    0.0000 C   0  0
   24.7400   -9.5980    0.0000 C   0  0
   25.4550  -10.0100    0.0000 C   0  0
   26.1690   -9.5980    0.0000 C   0  0
   26.8840  -10.0100    0.0000 C   0  0
   27.5980   -9.5980    0.0000 C   0  0
   28.3130  -10.0100    0.0000 C   0  0
   29.0270   -9.5980    0.0000 C   0  0
   29.7420  -10.0100    0.0000 C   0  0
   30.4560   -9.5980    0.0000 C   0  0
   31.1710  -10.0100    0.0000 C   0  0
   31.1710  -10.8350    0.0000 O   0  0
   45.4600  -10.0100    0.0000 C   0  0
   44.7460   -9.5980    0.0000 C   0  0
   44.0310  -10.0100    0.0000 C   0  0
   43.3170   -9.5980    0.0000 C   0  0
   42.6020  -10.0100    0.0000 C   0  0
   41.8880   -9.5980    0.0000 C   0  0
   41.1730  -10.0100    0.0000 C   0  0
   40.4590   -9.5980    0.0000 C   0  0
   39.7440  -10.0100    0.0000 C   0  0
   39.0300   -9.5980    0.0000 C   0  0
   38.3150  -10.0100    0.0000 C   0  0
   37.6010   -9.5980    0.0000 C   0  0
   36.8860  -10.0100    0.0000 C   0  0
   36.1720   -9.5980    0.0000 C   0  0
   35.4570  -10.0100    0.0000 C   0  0
   34.7430   -9.5980    0.0000 C   0  0
   34.7430   -8.7730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/16:0/0:0)

> <Source_Id>
HMDB07823

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14506

> <Molecular_Formula>
C43H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.616225

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   31.6570   -1.9490    0.0000 C   0  0
   31.6570   -1.1240    0.0000 C   0  0  1  0  0  0
   30.9420   -0.7120    0.0000 C   0  0
   32.3710   -2.3620    0.0000 O   0  0
   30.2280   -1.1240    0.0000 O   0  0
   32.3710   -0.7120    0.0000 O   0  0
   21.6540   -6.0740    0.0000 C   0  0
   20.9400   -5.6620    0.0000 C   0  0
   20.9400   -4.8370    0.0000 C   0  0
   20.2250   -4.4240    0.0000 C   0  0
   20.2250   -3.5990    0.0000 C   0  0
   19.5110   -3.1870    0.0000 C   0  0
   19.5110   -2.3620    0.0000 C   0  0
   18.7960   -1.9490    0.0000 C   0  0
   18.7960   -1.1240    0.0000 C   0  0
   19.5110   -0.7120    0.0000 C   0  0
   20.2250   -1.1240    0.0000 C   0  0
   20.9400   -0.7120    0.0000 C   0  0
   21.6540   -1.1240    0.0000 C   0  0
   22.3680   -0.7120    0.0000 C   0  0
   23.0830   -1.1240    0.0000 C   0  0
   23.7980   -0.7120    0.0000 C   0  0
   24.5120   -1.1240    0.0000 C   0  0
   25.2260   -0.7120    0.0000 C   0  0
   25.9410   -1.1240    0.0000 C   0  0
   26.6550   -0.7120    0.0000 C   0  0
   27.3700   -1.1240    0.0000 C   0  0
   28.0840   -0.7120    0.0000 C   0  0
   28.7990   -1.1240    0.0000 C   0  0
   29.5130   -0.7120    0.0000 C   0  0
   29.5130    0.1130    0.0000 O   0  0
   37.3720    3.0010    0.0000 C   0  0
   38.0870    2.5880    0.0000 C   0  0
   38.0870    1.7630    0.0000 C   0  0
   38.8010    1.3510    0.0000 C   0  0
   38.8010    0.5260    0.0000 C   0  0
   39.5160    0.1130    0.0000 C   0  0
   39.5160   -0.7120    0.0000 C   0  0
   38.8010   -1.1240    0.0000 C   0  0
   38.0870   -0.7120    0.0000 C   0  0
   37.3720   -1.1240    0.0000 C   0  0
   36.6580   -0.7120    0.0000 C   0  0
   35.9440   -1.1240    0.0000 C   0  0
   35.2290   -0.7120    0.0000 C   0  0
   34.5150   -1.1240    0.0000 C   0  0
   33.8000   -0.7120    0.0000 C   0  0
   33.0860   -1.1240    0.0000 C   0  0
   33.0860   -1.9490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/16:1(9Z)/0:0)

> <Source_Id>
HMDB07824

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/16:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14507

> <Molecular_Formula>
C43H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.5980   -9.0880    0.0000 C   0  0
   33.5980   -9.9130    0.0000 C   0  0  1  0  0  0
   32.8840  -10.3250    0.0000 C   0  0
   34.3130   -8.6750    0.0000 O   0  0
   32.1690   -9.9130    0.0000 O   0  0
   34.3130  -10.3250    0.0000 O   0  0
   27.1680  -11.1500    0.0000 C   0  0
   26.4530  -11.5630    0.0000 C   0  0
   25.7390  -11.1500    0.0000 C   0  0
   25.0240  -11.5630    0.0000 C   0  0
   24.3100  -11.1500    0.0000 C   0  0
   23.5960  -11.5630    0.0000 C   0  0
   22.8810  -11.1500    0.0000 C   0  0
   22.1670  -11.5630    0.0000 C   0  0
   21.4520  -11.1500    0.0000 C   0  0
   21.4520  -10.3250    0.0000 C   0  0
   22.1670   -9.9130    0.0000 C   0  0
   22.8810  -10.3250    0.0000 C   0  0
   23.5960   -9.9130    0.0000 C   0  0
   24.3100  -10.3250    0.0000 C   0  0
   25.0240   -9.9130    0.0000 C   0  0
   25.7390  -10.3250    0.0000 C   0  0
   26.4530   -9.9130    0.0000 C   0  0
   27.1680  -10.3250    0.0000 C   0  0
   27.8820   -9.9130    0.0000 C   0  0
   28.5970  -10.3250    0.0000 C   0  0
   29.3110   -9.9130    0.0000 C   0  0
   30.0260  -10.3250    0.0000 C   0  0
   30.7400   -9.9130    0.0000 C   0  0
   31.4550  -10.3250    0.0000 C   0  0
   31.4550  -11.1500    0.0000 O   0  0
   47.1730  -10.3250    0.0000 C   0  0
   46.4590   -9.9130    0.0000 C   0  0
   45.7440  -10.3250    0.0000 C   0  0
   45.0300   -9.9130    0.0000 C   0  0
   44.3150  -10.3250    0.0000 C   0  0
   43.6010   -9.9130    0.0000 C   0  0
   42.8860  -10.3250    0.0000 C   0  0
   42.1720   -9.9130    0.0000 C   0  0
   41.4570  -10.3250    0.0000 C   0  0
   40.7430   -9.9130    0.0000 C   0  0
   40.0280  -10.3250    0.0000 C   0  0
   39.3140   -9.9130    0.0000 C   0  0
   38.5990  -10.3250    0.0000 C   0  0
   37.8850   -9.9130    0.0000 C   0  0
   37.1700  -10.3250    0.0000 C   0  0
   36.4560   -9.9130    0.0000 C   0  0
   35.7420  -10.3250    0.0000 C   0  0
   35.0270   -9.9130    0.0000 C   0  0
   35.0270   -9.0880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:0/0:0)

> <Source_Id>
HMDB07825

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14508

> <Molecular_Formula>
C45H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.647525

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.9620   -1.6600    0.0000 C   0  0
   31.9620   -0.8350    0.0000 C   0  0  1  0  0  0
   31.2470   -0.4230    0.0000 C   0  0
   32.6760   -2.0730    0.0000 O   0  0
   30.5330   -0.8350    0.0000 O   0  0
   32.6760   -0.4230    0.0000 O   0  0
   21.9590   -5.7850    0.0000 C   0  0
   21.2440   -5.3730    0.0000 C   0  0
   21.2440   -4.5480    0.0000 C   0  0
   20.5300   -4.1350    0.0000 C   0  0
   20.5300   -3.3100    0.0000 C   0  0
   19.8160   -2.8980    0.0000 C   0  0
   19.8160   -2.0730    0.0000 C   0  0
   19.1010   -1.6600    0.0000 C   0  0
   19.1010   -0.8350    0.0000 C   0  0
   19.8160   -0.4230    0.0000 C   0  0
   20.5300   -0.8350    0.0000 C   0  0
   21.2440   -0.4230    0.0000 C   0  0
   21.9590   -0.8350    0.0000 C   0  0
   22.6740   -0.4230    0.0000 C   0  0
   23.3880   -0.8350    0.0000 C   0  0
   24.1020   -0.4230    0.0000 C   0  0
   24.8170   -0.8350    0.0000 C   0  0
   25.5310   -0.4230    0.0000 C   0  0
   26.2460   -0.8350    0.0000 C   0  0
   26.9600   -0.4230    0.0000 C   0  0
   27.6750   -0.8350    0.0000 C   0  0
   28.3890   -0.4230    0.0000 C   0  0
   29.1040   -0.8350    0.0000 C   0  0
   29.8180   -0.4230    0.0000 C   0  0
   29.8180    0.4020    0.0000 O   0  0
   39.1060    3.2900    0.0000 C   0  0
   39.8210    2.8770    0.0000 C   0  0
   39.8210    2.0520    0.0000 C   0  0
   40.5350    1.6400    0.0000 C   0  0
   40.5350    0.8150    0.0000 C   0  0
   41.2500    0.4020    0.0000 C   0  0
   41.2500   -0.4230    0.0000 C   0  0
   40.5350   -0.8350    0.0000 C   0  0
   39.8210   -0.4230    0.0000 C   0  0
   39.1060   -0.8350    0.0000 C   0  0
   38.3920   -0.4230    0.0000 C   0  0
   37.6770   -0.8350    0.0000 C   0  0
   36.9630   -0.4230    0.0000 C   0  0
   36.2480   -0.8350    0.0000 C   0  0
   35.5340   -0.4230    0.0000 C   0  0
   34.8200   -0.8350    0.0000 C   0  0
   34.1050   -0.4230    0.0000 C   0  0
   33.3900   -0.8350    0.0000 C   0  0
   33.3900   -1.6600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:1(11Z)/0:0)

> <Source_Id>
HMDB07826

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14509

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.5980   -1.6460    0.0000 C   0  0
   31.5980   -0.8210    0.0000 C   0  0  1  0  0  0
   30.8830   -0.4090    0.0000 C   0  0
   32.3120   -2.0590    0.0000 O   0  0
   30.1690   -0.8210    0.0000 O   0  0
   32.3120   -0.4090    0.0000 O   0  0
   21.5950   -5.7710    0.0000 C   0  0
   20.8810   -5.3590    0.0000 C   0  0
   20.8810   -4.5340    0.0000 C   0  0
   20.1660   -4.1210    0.0000 C   0  0
   20.1660   -3.2960    0.0000 C   0  0
   19.4520   -2.8840    0.0000 C   0  0
   19.4520   -2.0590    0.0000 C   0  0
   18.7370   -1.6460    0.0000 C   0  0
   18.7370   -0.8210    0.0000 C   0  0
   19.4520   -0.4090    0.0000 C   0  0
   20.1660   -0.8210    0.0000 C   0  0
   20.8810   -0.4090    0.0000 C   0  0
   21.5950   -0.8210    0.0000 C   0  0
   22.3100   -0.4090    0.0000 C   0  0
   23.0240   -0.8210    0.0000 C   0  0
   23.7380   -0.4090    0.0000 C   0  0
   24.4530   -0.8210    0.0000 C   0  0
   25.1670   -0.4090    0.0000 C   0  0
   25.8820   -0.8210    0.0000 C   0  0
   26.5960   -0.4090    0.0000 C   0  0
   27.3110   -0.8210    0.0000 C   0  0
   28.0250   -0.4090    0.0000 C   0  0
   28.7400   -0.8210    0.0000 C   0  0
   29.4540   -0.4090    0.0000 C   0  0
   29.4540    0.4160    0.0000 O   0  0
   36.5990    4.5410    0.0000 C   0  0
   37.3130    4.1290    0.0000 C   0  0
   37.3130    3.3040    0.0000 C   0  0
   38.0280    2.8910    0.0000 C   0  0
   38.0280    2.0660    0.0000 C   0  0
   38.7420    1.6540    0.0000 C   0  0
   38.7420    0.8290    0.0000 C   0  0
   39.4570    0.4160    0.0000 C   0  0
   39.4570   -0.4090    0.0000 C   0  0
   38.7420   -0.8210    0.0000 C   0  0
   38.0280   -0.4090    0.0000 C   0  0
   37.3130   -0.8210    0.0000 C   0  0
   36.5990   -0.4090    0.0000 C   0  0
   35.8840   -0.8210    0.0000 C   0  0
   35.1700   -0.4090    0.0000 C   0  0
   34.4560   -0.8210    0.0000 C   0  0
   33.7410   -0.4090    0.0000 C   0  0
   33.0270   -0.8210    0.0000 C   0  0
   33.0270   -1.6460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:1(9Z)/0:0)

> <Source_Id>
HMDB07827

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14510

> <Molecular_Formula>
C45H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.631875

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.7680   -1.7160    0.0000 C   0  0
   31.7680   -0.8910    0.0000 C   0  0  1  0  0  0
   31.0530   -0.4790    0.0000 C   0  0
   32.4820   -2.1290    0.0000 O   0  0
   30.3380   -0.8910    0.0000 O   0  0
   32.4820   -0.4790    0.0000 O   0  0
   21.7650   -5.8410    0.0000 C   0  0
   21.0500   -5.4290    0.0000 C   0  0
   21.0500   -4.6040    0.0000 C   0  0
   20.3360   -4.1910    0.0000 C   0  0
   20.3360   -3.3660    0.0000 C   0  0
   19.6220   -2.9540    0.0000 C   0  0
   19.6220   -2.1290    0.0000 C   0  0
   18.9070   -1.7160    0.0000 C   0  0
   18.9070   -0.8910    0.0000 C   0  0
   19.6220   -0.4790    0.0000 C   0  0
   20.3360   -0.8910    0.0000 C   0  0
   21.0500   -0.4790    0.0000 C   0  0
   21.7650   -0.8910    0.0000 C   0  0
   22.4790   -0.4790    0.0000 C   0  0
   23.1940   -0.8910    0.0000 C   0  0
   23.9080   -0.4790    0.0000 C   0  0
   24.6230   -0.8910    0.0000 C   0  0
   25.3370   -0.4790    0.0000 C   0  0
   26.0520   -0.8910    0.0000 C   0  0
   26.7660   -0.4790    0.0000 C   0  0
   27.4810   -0.8910    0.0000 C   0  0
   28.1950   -0.4790    0.0000 C   0  0
   28.9100   -0.8910    0.0000 C   0  0
   29.6240   -0.4790    0.0000 C   0  0
   29.6240    0.3460    0.0000 O   0  0
   36.7690    1.9960    0.0000 C   0  0
   37.4830    1.5840    0.0000 C   0  0
   38.1980    1.9960    0.0000 C   0  0
   38.9120    1.5840    0.0000 C   0  0
   39.6270    1.9960    0.0000 C   0  0
   40.3410    1.5840    0.0000 C   0  0
   40.3410    0.7590    0.0000 C   0  0
   39.6270    0.3460    0.0000 C   0  0
   39.6270   -0.4790    0.0000 C   0  0
   38.9120   -0.8910    0.0000 C   0  0
   38.1980   -0.4790    0.0000 C   0  0
   37.4830   -0.8910    0.0000 C   0  0
   36.7690   -0.4790    0.0000 C   0  0
   36.0540   -0.8910    0.0000 C   0  0
   35.3400   -0.4790    0.0000 C   0  0
   34.6250   -0.8910    0.0000 C   0  0
   33.9110   -0.4790    0.0000 C   0  0
   33.1960   -0.8910    0.0000 C   0  0
   33.1960   -1.7160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07828

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14511

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.8940   -8.0850    0.0000 C   0  0
   32.8940   -8.9100    0.0000 C   0  0  1  0  0  0
   32.1800   -9.3230    0.0000 C   0  0
   33.6090   -7.6730    0.0000 O   0  0
   31.4660   -8.9100    0.0000 O   0  0
   33.6090   -9.3230    0.0000 O   0  0
   26.4640  -10.1480    0.0000 C   0  0
   25.7500  -10.5600    0.0000 C   0  0
   25.0350  -10.1480    0.0000 C   0  0
   24.3210  -10.5600    0.0000 C   0  0
   23.6060  -10.1480    0.0000 C   0  0
   22.8920  -10.5600    0.0000 C   0  0
   22.1770  -10.1480    0.0000 C   0  0
   21.4630  -10.5600    0.0000 C   0  0
   20.7480  -10.1480    0.0000 C   0  0
   20.7480   -9.3230    0.0000 C   0  0
   21.4630   -8.9100    0.0000 C   0  0
   22.1770   -9.3230    0.0000 C   0  0
   22.8920   -8.9100    0.0000 C   0  0
   23.6060   -9.3230    0.0000 C   0  0
   24.3210   -8.9100    0.0000 C   0  0
   25.0350   -9.3230    0.0000 C   0  0
   25.7500   -8.9100    0.0000 C   0  0
   26.4640   -9.3230    0.0000 C   0  0
   27.1790   -8.9100    0.0000 C   0  0
   27.8930   -9.3230    0.0000 C   0  0
   28.6080   -8.9100    0.0000 C   0  0
   29.3220   -9.3230    0.0000 C   0  0
   30.0370   -8.9100    0.0000 C   0  0
   30.7510   -9.3230    0.0000 C   0  0
   30.7510  -10.1480    0.0000 O   0  0
   35.7520   -8.0850    0.0000 C   0  0
   36.4670   -7.6730    0.0000 C   0  0
   36.4670   -6.8480    0.0000 C   0  0
   37.1810   -6.4350    0.0000 C   0  0
   37.1810   -5.6100    0.0000 C   0  0
   37.8960   -5.1980    0.0000 C   0  0
   38.6100   -5.6100    0.0000 C   0  0
   38.6100   -6.4350    0.0000 C   0  0
   39.3250   -6.8480    0.0000 C   0  0
   39.3250   -7.6730    0.0000 C   0  0
   38.6100   -8.0850    0.0000 C   0  0
   38.6100   -8.9100    0.0000 C   0  0
   37.8960   -9.3230    0.0000 C   0  0
   37.1810   -8.9100    0.0000 C   0  0
   36.4670   -9.3230    0.0000 C   0  0
   35.7520   -8.9100    0.0000 C   0  0
   35.0380   -9.3230    0.0000 C   0  0
   34.3230   -8.9100    0.0000 C   0  0
   34.3230   -8.0850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:3(6Z,9Z,12Z)/0:0)

> <Source_Id>
HMDB07829

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:3(6Z,9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14512

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.7680   -1.6120    0.0000 C   0  0
   31.7680   -0.7870    0.0000 C   0  0  1  0  0  0
   31.0530   -0.3750    0.0000 C   0  0
   32.4820   -2.0250    0.0000 O   0  0
   30.3380   -0.7870    0.0000 O   0  0
   32.4820   -0.3750    0.0000 O   0  0
   21.7650   -5.7370    0.0000 C   0  0
   21.0500   -5.3250    0.0000 C   0  0
   21.0500   -4.5000    0.0000 C   0  0
   20.3360   -4.0870    0.0000 C   0  0
   20.3360   -3.2620    0.0000 C   0  0
   19.6220   -2.8500    0.0000 C   0  0
   19.6220   -2.0250    0.0000 C   0  0
   18.9070   -1.6120    0.0000 C   0  0
   18.9070   -0.7870    0.0000 C   0  0
   19.6220   -0.3750    0.0000 C   0  0
   20.3360   -0.7870    0.0000 C   0  0
   21.0500   -0.3750    0.0000 C   0  0
   21.7650   -0.7870    0.0000 C   0  0
   22.4790   -0.3750    0.0000 C   0  0
   23.1940   -0.7870    0.0000 C   0  0
   23.9080   -0.3750    0.0000 C   0  0
   24.6230   -0.7870    0.0000 C   0  0
   25.3370   -0.3750    0.0000 C   0  0
   26.0520   -0.7870    0.0000 C   0  0
   26.7660   -0.3750    0.0000 C   0  0
   27.4810   -0.7870    0.0000 C   0  0
   28.1950   -0.3750    0.0000 C   0  0
   28.9100   -0.7870    0.0000 C   0  0
   29.6240   -0.3750    0.0000 C   0  0
   29.6240    0.4500    0.0000 O   0  0
   37.4830    3.3380    0.0000 C   0  0
   38.1980    2.9250    0.0000 C   0  0
   38.9120    3.3380    0.0000 C   0  0
   39.6270    2.9250    0.0000 C   0  0
   39.6270    2.1000    0.0000 C   0  0
   40.3410    1.6880    0.0000 C   0  0
   40.3410    0.8630    0.0000 C   0  0
   39.6270    0.4500    0.0000 C   0  0
   39.6270   -0.3750    0.0000 C   0  0
   38.9120   -0.7870    0.0000 C   0  0
   38.1980   -0.3750    0.0000 C   0  0
   37.4830   -0.7870    0.0000 C   0  0
   36.7690   -0.3750    0.0000 C   0  0
   36.0540   -0.7870    0.0000 C   0  0
   35.3400   -0.3750    0.0000 C   0  0
   34.6250   -0.7870    0.0000 C   0  0
   33.9110   -0.3750    0.0000 C   0  0
   33.1960   -0.7870    0.0000 C   0  0
   33.1960   -1.6120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:3(9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07830

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:3(9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14513

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.8940   -7.9650    0.0000 C   0  0
   32.8940   -8.7900    0.0000 C   0  0  1  0  0  0
   32.1800   -9.2020    0.0000 C   0  0
   33.6090   -7.5520    0.0000 O   0  0
   31.4660   -8.7900    0.0000 O   0  0
   33.6090   -9.2020    0.0000 O   0  0
   26.4640  -10.0280    0.0000 C   0  0
   25.7500  -10.4400    0.0000 C   0  0
   25.0350  -10.0280    0.0000 C   0  0
   24.3210  -10.4400    0.0000 C   0  0
   23.6060  -10.0280    0.0000 C   0  0
   22.8920  -10.4400    0.0000 C   0  0
   22.1770  -10.0280    0.0000 C   0  0
   21.4630  -10.4400    0.0000 C   0  0
   20.7480  -10.0280    0.0000 C   0  0
   20.7480   -9.2020    0.0000 C   0  0
   21.4630   -8.7900    0.0000 C   0  0
   22.1770   -9.2020    0.0000 C   0  0
   22.8920   -8.7900    0.0000 C   0  0
   23.6060   -9.2020    0.0000 C   0  0
   24.3210   -8.7900    0.0000 C   0  0
   25.0350   -9.2020    0.0000 C   0  0
   25.7500   -8.7900    0.0000 C   0  0
   26.4640   -9.2020    0.0000 C   0  0
   27.1790   -8.7900    0.0000 C   0  0
   27.8930   -9.2020    0.0000 C   0  0
   28.6080   -8.7900    0.0000 C   0  0
   29.3220   -9.2020    0.0000 C   0  0
   30.0370   -8.7900    0.0000 C   0  0
   30.7510   -9.2020    0.0000 C   0  0
   30.7510  -10.0280    0.0000 O   0  0
   35.0380   -6.7280    0.0000 C   0  0
   35.7520   -6.3150    0.0000 C   0  0
   35.7520   -5.4900    0.0000 C   0  0
   36.4670   -5.0780    0.0000 C   0  0
   37.1810   -5.4900    0.0000 C   0  0
   37.8960   -5.0780    0.0000 C   0  0
   38.6100   -5.4900    0.0000 C   0  0
   38.6100   -6.3150    0.0000 C   0  0
   39.3250   -6.7280    0.0000 C   0  0
   39.3250   -7.5520    0.0000 C   0  0
   38.6100   -7.9650    0.0000 C   0  0
   38.6100   -8.7900    0.0000 C   0  0
   37.8960   -9.2020    0.0000 C   0  0
   37.1810   -8.7900    0.0000 C   0  0
   36.4670   -9.2020    0.0000 C   0  0
   35.7520   -8.7900    0.0000 C   0  0
   35.0380   -9.2020    0.0000 C   0  0
   34.3230   -8.7900    0.0000 C   0  0
   34.3230   -7.9650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Source_Id>
HMDB07831

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14514

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.8540   -9.4060    0.0000 C   0  0
   33.8540  -10.2310    0.0000 C   0  0  1  0  0  0
   33.1390  -10.6440    0.0000 C   0  0
   34.5680   -8.9940    0.0000 O   0  0
   32.4250  -10.2310    0.0000 O   0  0
   34.5680  -10.6440    0.0000 O   0  0
   27.4230  -11.4690    0.0000 C   0  0
   26.7090  -11.8810    0.0000 C   0  0
   25.9940  -11.4690    0.0000 C   0  0
   25.2800  -11.8810    0.0000 C   0  0
   24.5660  -11.4690    0.0000 C   0  0
   23.8510  -11.8810    0.0000 C   0  0
   23.1370  -11.4690    0.0000 C   0  0
   22.4220  -11.8810    0.0000 C   0  0
   21.7080  -11.4690    0.0000 C   0  0
   21.7080  -10.6440    0.0000 C   0  0
   22.4220  -10.2310    0.0000 C   0  0
   23.1370  -10.6440    0.0000 C   0  0
   23.8510  -10.2310    0.0000 C   0  0
   24.5660  -10.6440    0.0000 C   0  0
   25.2800  -10.2310    0.0000 C   0  0
   25.9940  -10.6440    0.0000 C   0  0
   26.7090  -10.2310    0.0000 C   0  0
   27.4230  -10.6440    0.0000 C   0  0
   28.1380  -10.2310    0.0000 C   0  0
   28.8520  -10.6440    0.0000 C   0  0
   29.5670  -10.2310    0.0000 C   0  0
   30.2810  -10.6440    0.0000 C   0  0
   30.9960  -10.2310    0.0000 C   0  0
   31.7100  -10.6440    0.0000 C   0  0
   31.7100  -11.4690    0.0000 O   0  0
   48.8580  -10.6440    0.0000 C   0  0
   48.1430  -10.2310    0.0000 C   0  0
   47.4290  -10.6440    0.0000 C   0  0
   46.7140  -10.2310    0.0000 C   0  0
   46.0000  -10.6440    0.0000 C   0  0
   45.2850  -10.2310    0.0000 C   0  0
   44.5710  -10.6440    0.0000 C   0  0
   43.8560  -10.2310    0.0000 C   0  0
   43.1420  -10.6440    0.0000 C   0  0
   42.4270  -10.2310    0.0000 C   0  0
   41.7130  -10.6440    0.0000 C   0  0
   40.9980  -10.2310    0.0000 C   0  0
   40.2840  -10.6440    0.0000 C   0  0
   39.5690  -10.2310    0.0000 C   0  0
   38.8550  -10.6440    0.0000 C   0  0
   38.1400  -10.2310    0.0000 C   0  0
   37.4260  -10.6440    0.0000 C   0  0
   36.7120  -10.2310    0.0000 C   0  0
   35.9970  -10.6440    0.0000 C   0  0
   35.2830  -10.2310    0.0000 C   0  0
   35.2830   -9.4060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:0/0:0)

> <Source_Id>
HMDB07832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14515

> <Molecular_Formula>
C47H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.678825

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.8860   -1.3530    0.0000 C   0  0
   31.8860   -0.5280    0.0000 C   0  0  1  0  0  0
   31.1720   -0.1150    0.0000 C   0  0
   32.6000   -1.7650    0.0000 O   0  0
   30.4570   -0.5280    0.0000 O   0  0
   32.6000   -0.1150    0.0000 O   0  0
   21.8840   -5.4780    0.0000 C   0  0
   21.1690   -5.0650    0.0000 C   0  0
   21.1690   -4.2400    0.0000 C   0  0
   20.4540   -3.8280    0.0000 C   0  0
   20.4540   -3.0030    0.0000 C   0  0
   19.7400   -2.5900    0.0000 C   0  0
   19.7400   -1.7650    0.0000 C   0  0
   19.0260   -1.3530    0.0000 C   0  0
   19.0260   -0.5280    0.0000 C   0  0
   19.7400   -0.1150    0.0000 C   0  0
   20.4540   -0.5280    0.0000 C   0  0
   21.1690   -0.1150    0.0000 C   0  0
   21.8840   -0.5280    0.0000 C   0  0
   22.5980   -0.1150    0.0000 C   0  0
   23.3120   -0.5280    0.0000 C   0  0
   24.0270   -0.1150    0.0000 C   0  0
   24.7410   -0.5280    0.0000 C   0  0
   25.4560   -0.1150    0.0000 C   0  0
   26.1700   -0.5280    0.0000 C   0  0
   26.8850   -0.1150    0.0000 C   0  0
   27.5990   -0.5280    0.0000 C   0  0
   28.3140   -0.1150    0.0000 C   0  0
   29.0280   -0.5280    0.0000 C   0  0
   29.7430   -0.1150    0.0000 C   0  0
   29.7430    0.7100    0.0000 O   0  0
   38.3160    4.8350    0.0000 C   0  0
   39.0310    4.4220    0.0000 C   0  0
   39.0310    3.5970    0.0000 C   0  0
   39.7450    3.1850    0.0000 C   0  0
   39.7450    2.3600    0.0000 C   0  0
   40.4600    1.9470    0.0000 C   0  0
   40.4600    1.1220    0.0000 C   0  0
   41.1740    0.7100    0.0000 C   0  0
   41.1740   -0.1150    0.0000 C   0  0
   40.4600   -0.5280    0.0000 C   0  0
   39.7450   -0.1150    0.0000 C   0  0
   39.0310   -0.5280    0.0000 C   0  0
   38.3160   -0.1150    0.0000 C   0  0
   37.6020   -0.5280    0.0000 C   0  0
   36.8870   -0.1150    0.0000 C   0  0
   36.1730   -0.5280    0.0000 C   0  0
   35.4580   -0.1150    0.0000 C   0  0
   34.7440   -0.5280    0.0000 C   0  0
   34.0300   -0.1150    0.0000 C   0  0
   33.3150   -0.5280    0.0000 C   0  0
   33.3150   -1.3530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:1(11Z)/0:0)

> <Source_Id>
HMDB07833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:1(11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14516

> <Molecular_Formula>
C47H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.663175

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.0500   -1.4200    0.0000 C   0  0
   32.0500   -0.5950    0.0000 C   0  0  1  0  0  0
   31.3350   -0.1830    0.0000 C   0  0
   32.7640   -1.8330    0.0000 O   0  0
   30.6210   -0.5950    0.0000 O   0  0
   32.7640   -0.1830    0.0000 O   0  0
   22.0470   -5.5450    0.0000 C   0  0
   21.3320   -5.1330    0.0000 C   0  0
   21.3320   -4.3080    0.0000 C   0  0
   20.6180   -3.8950    0.0000 C   0  0
   20.6180   -3.0700    0.0000 C   0  0
   19.9040   -2.6580    0.0000 C   0  0
   19.9040   -1.8330    0.0000 C   0  0
   19.1890   -1.4200    0.0000 C   0  0
   19.1890   -0.5950    0.0000 C   0  0
   19.9040   -0.1830    0.0000 C   0  0
   20.6180   -0.5950    0.0000 C   0  0
   21.3320   -0.1830    0.0000 C   0  0
   22.0470   -0.5950    0.0000 C   0  0
   22.7610   -0.1830    0.0000 C   0  0
   23.4760   -0.5950    0.0000 C   0  0
   24.1900   -0.1830    0.0000 C   0  0
   24.9050   -0.5950    0.0000 C   0  0
   25.6190   -0.1830    0.0000 C   0  0
   26.3340   -0.5950    0.0000 C   0  0
   27.0480   -0.1830    0.0000 C   0  0
   27.7630   -0.5950    0.0000 C   0  0
   28.4770   -0.1830    0.0000 C   0  0
   29.1920   -0.5950    0.0000 C   0  0
   29.9060   -0.1830    0.0000 C   0  0
   29.9060    0.6420    0.0000 O   0  0
   38.4800    2.2920    0.0000 C   0  0
   39.1940    1.8800    0.0000 C   0  0
   39.9090    2.2920    0.0000 C   0  0
   40.6230    1.8800    0.0000 C   0  0
   41.3380    2.2920    0.0000 C   0  0
   42.0520    1.8800    0.0000 C   0  0
   42.0520    1.0550    0.0000 C   0  0
   41.3380    0.6420    0.0000 C   0  0
   41.3380   -0.1830    0.0000 C   0  0
   40.6230   -0.5950    0.0000 C   0  0
   39.9090   -0.1830    0.0000 C   0  0
   39.1940   -0.5950    0.0000 C   0  0
   38.4800   -0.1830    0.0000 C   0  0
   37.7650   -0.5950    0.0000 C   0  0
   37.0510   -0.1830    0.0000 C   0  0
   36.3360   -0.5950    0.0000 C   0  0
   35.6220   -0.1830    0.0000 C   0  0
   34.9070   -0.5950    0.0000 C   0  0
   34.1930   -0.1830    0.0000 C   0  0
   33.4780   -0.5950    0.0000 C   0  0
   33.4780   -1.4200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:2(11Z,14Z)/0:0)

> <Source_Id>
HMDB07834

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:2(11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14517

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.5780   -1.3600    0.0000 C   0  0
   30.5780   -0.5360    0.0000 C   0  0  1  0  0  0
   29.8640   -0.1230    0.0000 C   0  0
   31.2930   -1.7730    0.0000 O   0  0
   29.1500   -0.5360    0.0000 O   0  0
   31.2930   -0.1230    0.0000 O   0  0
   20.5760   -5.4860    0.0000 C   0  0
   19.8620   -5.0730    0.0000 C   0  0
   19.8620   -4.2480    0.0000 C   0  0
   19.1470   -3.8360    0.0000 C   0  0
   19.1470   -3.0100    0.0000 C   0  0
   18.4320   -2.5980    0.0000 C   0  0
   18.4320   -1.7730    0.0000 C   0  0
   17.7180   -1.3600    0.0000 C   0  0
   17.7180   -0.5360    0.0000 C   0  0
   18.4320   -0.1230    0.0000 C   0  0
   19.1470   -0.5360    0.0000 C   0  0
   19.8620   -0.1230    0.0000 C   0  0
   20.5760   -0.5360    0.0000 C   0  0
   21.2900   -0.1230    0.0000 C   0  0
   22.0050   -0.5360    0.0000 C   0  0
   22.7190   -0.1230    0.0000 C   0  0
   23.4340   -0.5360    0.0000 C   0  0
   24.1480   -0.1230    0.0000 C   0  0
   24.8630   -0.5360    0.0000 C   0  0
   25.5770   -0.1230    0.0000 C   0  0
   26.2920   -0.5360    0.0000 C   0  0
   27.0060   -0.1230    0.0000 C   0  0
   27.7210   -0.5360    0.0000 C   0  0
   28.4350   -0.1230    0.0000 C   0  0
   28.4350    0.7020    0.0000 O   0  0
   31.2930    7.3020    0.0000 C   0  0
   32.0080    6.8900    0.0000 C   0  0
   32.0080    6.0640    0.0000 C   0  0
   32.7220    5.6520    0.0000 C   0  0
   32.7220    4.8270    0.0000 C   0  0
   33.4360    4.4140    0.0000 C   0  0
   33.4360    3.5900    0.0000 C   0  0
   34.1510    3.1770    0.0000 C   0  0
   34.8650    3.5900    0.0000 C   0  0
   35.5800    3.1770    0.0000 C   0  0
   35.5800    2.3520    0.0000 C   0  0
   36.2940    1.9400    0.0000 C   0  0
   36.2940    1.1140    0.0000 C   0  0
   35.5800    0.7020    0.0000 C   0  0
   35.5800   -0.1230    0.0000 C   0  0
   34.8650   -0.5360    0.0000 C   0  0
   34.1510   -0.1230    0.0000 C   0  0
   33.4360   -0.5360    0.0000 C   0  0
   32.7220   -0.1230    0.0000 C   0  0
   32.0080   -0.5360    0.0000 C   0  0
   32.0080   -1.3600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:3(5Z,8Z,11Z)/0:0)

> <Source_Id>
HMDB07835

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:3(5Z,8Z,11Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14518

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.1760   -8.4420    0.0000 C   0  0
   33.1760   -9.2660    0.0000 C   0  0  1  0  0  0
   32.4620   -9.6790    0.0000 C   0  0
   33.8910   -8.0290    0.0000 O   0  0
   31.7480   -9.2660    0.0000 O   0  0
   33.8910   -9.6790    0.0000 O   0  0
   26.7460  -10.5040    0.0000 C   0  0
   26.0320  -10.9160    0.0000 C   0  0
   25.3170  -10.5040    0.0000 C   0  0
   24.6030  -10.9160    0.0000 C   0  0
   23.8880  -10.5040    0.0000 C   0  0
   23.1740  -10.9160    0.0000 C   0  0
   22.4590  -10.5040    0.0000 C   0  0
   21.7450  -10.9160    0.0000 C   0  0
   21.0300  -10.5040    0.0000 C   0  0
   21.0300   -9.6790    0.0000 C   0  0
   21.7450   -9.2660    0.0000 C   0  0
   22.4590   -9.6790    0.0000 C   0  0
   23.1740   -9.2660    0.0000 C   0  0
   23.8880   -9.6790    0.0000 C   0  0
   24.6030   -9.2660    0.0000 C   0  0
   25.3170   -9.6790    0.0000 C   0  0
   26.0320   -9.2660    0.0000 C   0  0
   26.7460   -9.6790    0.0000 C   0  0
   27.4610   -9.2660    0.0000 C   0  0
   28.1750   -9.6790    0.0000 C   0  0
   28.8900   -9.2660    0.0000 C   0  0
   29.6040   -9.6790    0.0000 C   0  0
   30.3190   -9.2660    0.0000 C   0  0
   31.0330   -9.6790    0.0000 C   0  0
   31.0330  -10.5040    0.0000 O   0  0
   37.4630   -8.4420    0.0000 C   0  0
   38.1780   -8.0290    0.0000 C   0  0
   38.1780   -7.2040    0.0000 C   0  0
   38.8920   -6.7920    0.0000 C   0  0
   38.8920   -5.9660    0.0000 C   0  0
   39.6070   -5.5540    0.0000 C   0  0
   40.3210   -5.9660    0.0000 C   0  0
   40.3210   -6.7920    0.0000 C   0  0
   41.0360   -7.2040    0.0000 C   0  0
   41.0360   -8.0290    0.0000 C   0  0
   40.3210   -8.4420    0.0000 C   0  0
   40.3210   -9.2660    0.0000 C   0  0
   39.6070   -9.6790    0.0000 C   0  0
   38.8920   -9.2660    0.0000 C   0  0
   38.1780   -9.6790    0.0000 C   0  0
   37.4630   -9.2660    0.0000 C   0  0
   36.7490   -9.6790    0.0000 C   0  0
   36.0340   -9.2660    0.0000 C   0  0
   35.3200   -9.6790    0.0000 C   0  0
   34.6050   -9.2660    0.0000 C   0  0
   34.6050   -8.4420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:3(8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07836

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:3(8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14519

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.9290   -1.6980    0.0000 C   0  0
   30.9290   -0.8720    0.0000 C   0  0  1  0  0  0
   30.2140   -0.4600    0.0000 C   0  0
   31.6430   -2.1100    0.0000 O   0  0
   29.5000   -0.8720    0.0000 O   0  0
   31.6430   -0.4600    0.0000 O   0  0
   20.9260   -5.8220    0.0000 C   0  0
   20.2120   -5.4100    0.0000 C   0  0
   20.2120   -4.5850    0.0000 C   0  0
   19.4970   -4.1720    0.0000 C   0  0
   19.4970   -3.3480    0.0000 C   0  0
   18.7830   -2.9350    0.0000 C   0  0
   18.7830   -2.1100    0.0000 C   0  0
   18.0680   -1.6980    0.0000 C   0  0
   18.0680   -0.8720    0.0000 C   0  0
   18.7830   -0.4600    0.0000 C   0  0
   19.4970   -0.8720    0.0000 C   0  0
   20.2120   -0.4600    0.0000 C   0  0
   20.9260   -0.8720    0.0000 C   0  0
   21.6410   -0.4600    0.0000 C   0  0
   22.3550   -0.8720    0.0000 C   0  0
   23.0700   -0.4600    0.0000 C   0  0
   23.7840   -0.8720    0.0000 C   0  0
   24.4980   -0.4600    0.0000 C   0  0
   25.2130   -0.8720    0.0000 C   0  0
   25.9280   -0.4600    0.0000 C   0  0
   26.6420   -0.8720    0.0000 C   0  0
   27.3560   -0.4600    0.0000 C   0  0
   28.0710   -0.8720    0.0000 C   0  0
   28.7850   -0.4600    0.0000 C   0  0
   28.7850    0.3650    0.0000 O   0  0
   35.2160    0.7780    0.0000 C   0  0
   34.5010    0.3650    0.0000 C   0  0
   33.7870    0.7780    0.0000 C   0  0
   33.7870    1.6020    0.0000 C   0  0
   33.0720    2.0150    0.0000 C   0  0
   33.0720    2.8400    0.0000 C   0  0
   33.7870    3.2520    0.0000 C   0  0
   34.5010    2.8400    0.0000 C   0  0
   35.2160    3.2520    0.0000 C   0  0
   35.9300    2.8400    0.0000 C   0  0
   35.9300    2.0150    0.0000 C   0  0
   36.6440    1.6020    0.0000 C   0  0
   36.6440    0.7780    0.0000 C   0  0
   35.9300    0.3650    0.0000 C   0  0
   35.9300   -0.4600    0.0000 C   0  0
   35.2160   -0.8720    0.0000 C   0  0
   34.5010   -0.4600    0.0000 C   0  0
   33.7870   -0.8720    0.0000 C   0  0
   33.0720   -0.4600    0.0000 C   0  0
   32.3580   -0.8720    0.0000 C   0  0
   32.3580   -1.6980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Source_Id>
HMDB07837

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14520

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.1760   -8.3260    0.0000 C   0  0
   33.1760   -9.1510    0.0000 C   0  0  1  0  0  0
   32.4620   -9.5630    0.0000 C   0  0
   33.8910   -7.9130    0.0000 O   0  0
   31.7480   -9.1510    0.0000 O   0  0
   33.8910   -9.5630    0.0000 O   0  0
   26.7460  -10.3880    0.0000 C   0  0
   26.0320  -10.8010    0.0000 C   0  0
   25.3170  -10.3880    0.0000 C   0  0
   24.6030  -10.8010    0.0000 C   0  0
   23.8880  -10.3880    0.0000 C   0  0
   23.1740  -10.8010    0.0000 C   0  0
   22.4590  -10.3880    0.0000 C   0  0
   21.7450  -10.8010    0.0000 C   0  0
   21.0300  -10.3880    0.0000 C   0  0
   21.0300   -9.5630    0.0000 C   0  0
   21.7450   -9.1510    0.0000 C   0  0
   22.4590   -9.5630    0.0000 C   0  0
   23.1740   -9.1510    0.0000 C   0  0
   23.8880   -9.5630    0.0000 C   0  0
   24.6030   -9.1510    0.0000 C   0  0
   25.3170   -9.5630    0.0000 C   0  0
   26.0320   -9.1510    0.0000 C   0  0
   26.7460   -9.5630    0.0000 C   0  0
   27.4610   -9.1510    0.0000 C   0  0
   28.1750   -9.5630    0.0000 C   0  0
   28.8900   -9.1510    0.0000 C   0  0
   29.6040   -9.5630    0.0000 C   0  0
   30.3190   -9.1510    0.0000 C   0  0
   31.0330   -9.5630    0.0000 C   0  0
   31.0330  -10.3880    0.0000 O   0  0
   36.7490   -7.0880    0.0000 C   0  0
   37.4630   -6.6760    0.0000 C   0  0
   37.4630   -5.8510    0.0000 C   0  0
   38.1780   -5.4380    0.0000 C   0  0
   38.8920   -5.8510    0.0000 C   0  0
   39.6070   -5.4380    0.0000 C   0  0
   40.3210   -5.8510    0.0000 C   0  0
   40.3210   -6.6760    0.0000 C   0  0
   41.0360   -7.0880    0.0000 C   0  0
   41.0360   -7.9130    0.0000 C   0  0
   40.3210   -8.3260    0.0000 C   0  0
   40.3210   -9.1510    0.0000 C   0  0
   39.6070   -9.5630    0.0000 C   0  0
   38.8920   -9.1510    0.0000 C   0  0
   38.1780   -9.5630    0.0000 C   0  0
   37.4630   -9.1510    0.0000 C   0  0
   36.7490   -9.5630    0.0000 C   0  0
   36.0340   -9.1510    0.0000 C   0  0
   35.3200   -9.5630    0.0000 C   0  0
   34.6050   -9.1510    0.0000 C   0  0
   34.6050   -8.3260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07838

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14521

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.8350   -1.7590    0.0000 C   0  0
   30.8350   -0.9340    0.0000 C   0  0  1  0  0  0
   30.1210   -0.5220    0.0000 C   0  0
   31.5500   -2.1720    0.0000 O   0  0
   29.4060   -0.9340    0.0000 O   0  0
   31.5500   -0.5220    0.0000 O   0  0
   20.8330   -5.8840    0.0000 C   0  0
   20.1180   -5.4720    0.0000 C   0  0
   20.1180   -4.6470    0.0000 C   0  0
   19.4040   -4.2340    0.0000 C   0  0
   19.4040   -3.4090    0.0000 C   0  0
   18.6890   -2.9970    0.0000 C   0  0
   18.6890   -2.1720    0.0000 C   0  0
   17.9750   -1.7590    0.0000 C   0  0
   17.9750   -0.9340    0.0000 C   0  0
   18.6890   -0.5220    0.0000 C   0  0
   19.4040   -0.9340    0.0000 C   0  0
   20.1180   -0.5220    0.0000 C   0  0
   20.8330   -0.9340    0.0000 C   0  0
   21.5470   -0.5220    0.0000 C   0  0
   22.2620   -0.9340    0.0000 C   0  0
   22.9760   -0.5220    0.0000 C   0  0
   23.6910   -0.9340    0.0000 C   0  0
   24.4050   -0.5220    0.0000 C   0  0
   25.1200   -0.9340    0.0000 C   0  0
   25.8340   -0.5220    0.0000 C   0  0
   26.5480   -0.9340    0.0000 C   0  0
   27.2630   -0.5220    0.0000 C   0  0
   27.9780   -0.9340    0.0000 C   0  0
   28.6920   -0.5220    0.0000 C   0  0
   28.6920    0.3030    0.0000 O   0  0
   33.6930    0.7160    0.0000 C   0  0
   32.9790    0.3030    0.0000 C   0  0
   32.2640    0.7160    0.0000 C   0  0
   32.2640    1.5410    0.0000 C   0  0
   32.9790    1.9530    0.0000 C   0  0
   32.9790    2.7780    0.0000 C   0  0
   33.6930    3.1910    0.0000 C   0  0
   34.4080    2.7780    0.0000 C   0  0
   35.1220    3.1910    0.0000 C   0  0
   35.8370    2.7780    0.0000 C   0  0
   35.8370    1.9530    0.0000 C   0  0
   36.5510    1.5410    0.0000 C   0  0
   36.5510    0.7160    0.0000 C   0  0
   35.8370    0.3030    0.0000 C   0  0
   35.8370   -0.5220    0.0000 C   0  0
   35.1220   -0.9340    0.0000 C   0  0
   34.4080   -0.5220    0.0000 C   0  0
   33.6930   -0.9340    0.0000 C   0  0
   32.9790   -0.5220    0.0000 C   0  0
   32.2640   -0.9340    0.0000 C   0  0
   32.2640   -1.7590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Source_Id>
HMDB07839

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14522

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   34.0840   -9.7280    0.0000 C   0  0
   34.0840  -10.5530    0.0000 C   0  0  1  0  0  0
   33.3690  -10.9650    0.0000 C   0  0
   34.7980   -9.3150    0.0000 O   0  0
   32.6550  -10.5530    0.0000 O   0  0
   34.7980  -10.9650    0.0000 O   0  0
   27.6530  -11.7900    0.0000 C   0  0
   26.9390  -12.2030    0.0000 C   0  0
   26.2240  -11.7900    0.0000 C   0  0
   25.5100  -12.2030    0.0000 C   0  0
   24.7950  -11.7900    0.0000 C   0  0
   24.0810  -12.2030    0.0000 C   0  0
   23.3660  -11.7900    0.0000 C   0  0
   22.6520  -12.2030    0.0000 C   0  0
   21.9380  -11.7900    0.0000 C   0  0
   21.9380  -10.9650    0.0000 C   0  0
   22.6520  -10.5530    0.0000 C   0  0
   23.3660  -10.9650    0.0000 C   0  0
   24.0810  -10.5530    0.0000 C   0  0
   24.7950  -10.9650    0.0000 C   0  0
   25.5100  -10.5530    0.0000 C   0  0
   26.2240  -10.9650    0.0000 C   0  0
   26.9390  -10.5530    0.0000 C   0  0
   27.6530  -10.9650    0.0000 C   0  0
   28.3680  -10.5530    0.0000 C   0  0
   29.0820  -10.9650    0.0000 C   0  0
   29.7970  -10.5530    0.0000 C   0  0
   30.5110  -10.9650    0.0000 C   0  0
   31.2260  -10.5530    0.0000 C   0  0
   31.9400  -10.9650    0.0000 C   0  0
   31.9400  -11.7900    0.0000 O   0  0
   50.5160  -10.9650    0.0000 C   0  0
   49.8020  -10.5530    0.0000 C   0  0
   49.0870  -10.9650    0.0000 C   0  0
   48.3730  -10.5530    0.0000 C   0  0
   47.6580  -10.9650    0.0000 C   0  0
   46.9440  -10.5530    0.0000 C   0  0
   46.2300  -10.9650    0.0000 C   0  0
   45.5150  -10.5530    0.0000 C   0  0
   44.8010  -10.9650    0.0000 C   0  0
   44.0860  -10.5530    0.0000 C   0  0
   43.3720  -10.9650    0.0000 C   0  0
   42.6570  -10.5530    0.0000 C   0  0
   41.9430  -10.9650    0.0000 C   0  0
   41.2280  -10.5530    0.0000 C   0  0
   40.5140  -10.9650    0.0000 C   0  0
   39.7990  -10.5530    0.0000 C   0  0
   39.0850  -10.9650    0.0000 C   0  0
   38.3700  -10.5530    0.0000 C   0  0
   37.6560  -10.9650    0.0000 C   0  0
   36.9410  -10.5530    0.0000 C   0  0
   36.2270  -10.9650    0.0000 C   0  0
   35.5120  -10.5530    0.0000 C   0  0
   35.5120   -9.7280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:0/0:0)

> <Source_Id>
HMDB07840

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14523

> <Molecular_Formula>
C49H94O5

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.710125

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.1470   -1.0550    0.0000 C   0  0
   32.1470   -0.2300    0.0000 C   0  0  1  0  0  0
   31.4320    0.1830    0.0000 C   0  0
   32.8610   -1.4670    0.0000 O   0  0
   30.7180   -0.2300    0.0000 O   0  0
   32.8610    0.1830    0.0000 O   0  0
   22.1440   -5.1800    0.0000 C   0  0
   21.4300   -4.7670    0.0000 C   0  0
   21.4300   -3.9420    0.0000 C   0  0
   20.7150   -3.5300    0.0000 C   0  0
   20.7150   -2.7050    0.0000 C   0  0
   20.0010   -2.2920    0.0000 C   0  0
   20.0010   -1.4670    0.0000 C   0  0
   19.2860   -1.0550    0.0000 C   0  0
   19.2860   -0.2300    0.0000 C   0  0
   20.0010    0.1830    0.0000 C   0  0
   20.7150   -0.2300    0.0000 C   0  0
   21.4300    0.1830    0.0000 C   0  0
   22.1440   -0.2300    0.0000 C   0  0
   22.8580    0.1830    0.0000 C   0  0
   23.5730   -0.2300    0.0000 C   0  0
   24.2870    0.1830    0.0000 C   0  0
   25.0020   -0.2300    0.0000 C   0  0
   25.7160    0.1830    0.0000 C   0  0
   26.4310   -0.2300    0.0000 C   0  0
   27.1450    0.1830    0.0000 C   0  0
   27.8600   -0.2300    0.0000 C   0  0
   28.5740    0.1830    0.0000 C   0  0
   29.2890   -0.2300    0.0000 C   0  0
   30.0030    0.1830    0.0000 C   0  0
   30.0030    1.0080    0.0000 O   0  0
   40.0060    5.1330    0.0000 C   0  0
   40.7200    4.7200    0.0000 C   0  0
   40.7200    3.8950    0.0000 C   0  0
   41.4350    3.4830    0.0000 C   0  0
   41.4350    2.6580    0.0000 C   0  0
   42.1490    2.2450    0.0000 C   0  0
   42.1490    1.4200    0.0000 C   0  0
   42.8640    1.0080    0.0000 C   0  0
   42.8640    0.1830    0.0000 C   0  0
   42.1490   -0.2300    0.0000 C   0  0
   41.4350    0.1830    0.0000 C   0  0
   40.7200   -0.2300    0.0000 C   0  0
   40.0060    0.1830    0.0000 C   0  0
   39.2910   -0.2300    0.0000 C   0  0
   38.5770    0.1830    0.0000 C   0  0
   37.8620   -0.2300    0.0000 C   0  0
   37.1480    0.1830    0.0000 C   0  0
   36.4330   -0.2300    0.0000 C   0  0
   35.7190    0.1830    0.0000 C   0  0
   35.0040   -0.2300    0.0000 C   0  0
   34.2900    0.1830    0.0000 C   0  0
   33.5760   -0.2300    0.0000 C   0  0
   33.5760   -1.0550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:1(13Z)/0:0)

> <Source_Id>
HMDB07841

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:1(13Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14524

> <Molecular_Formula>
C49H92O5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.694475

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.3040   -1.1200    0.0000 C   0  0
   32.3040   -0.2940    0.0000 C   0  0  1  0  0  0
   31.5900    0.1180    0.0000 C   0  0
   33.0180   -1.5320    0.0000 O   0  0
   30.8750   -0.2940    0.0000 O   0  0
   33.0180    0.1180    0.0000 O   0  0
   22.3020   -5.2440    0.0000 C   0  0
   21.5870   -4.8320    0.0000 C   0  0
   21.5870   -4.0070    0.0000 C   0  0
   20.8720   -3.5940    0.0000 C   0  0
   20.8720   -2.7700    0.0000 C   0  0
   20.1580   -2.3570    0.0000 C   0  0
   20.1580   -1.5320    0.0000 C   0  0
   19.4440   -1.1200    0.0000 C   0  0
   19.4440   -0.2940    0.0000 C   0  0
   20.1580    0.1180    0.0000 C   0  0
   20.8720   -0.2940    0.0000 C   0  0
   21.5870    0.1180    0.0000 C   0  0
   22.3020   -0.2940    0.0000 C   0  0
   23.0160    0.1180    0.0000 C   0  0
   23.7300   -0.2940    0.0000 C   0  0
   24.4450    0.1180    0.0000 C   0  0
   25.1590   -0.2940    0.0000 C   0  0
   25.8740    0.1180    0.0000 C   0  0
   26.5880   -0.2940    0.0000 C   0  0
   27.3030    0.1180    0.0000 C   0  0
   28.0170   -0.2940    0.0000 C   0  0
   28.7320    0.1180    0.0000 C   0  0
   29.4460   -0.2940    0.0000 C   0  0
   30.1610    0.1180    0.0000 C   0  0
   30.1610    0.9430    0.0000 O   0  0
   40.1630    2.5930    0.0000 C   0  0
   40.8780    2.1800    0.0000 C   0  0
   41.5920    2.5930    0.0000 C   0  0
   42.3070    2.1800    0.0000 C   0  0
   43.0210    2.5930    0.0000 C   0  0
   43.7360    2.1800    0.0000 C   0  0
   43.7360    1.3560    0.0000 C   0  0
   43.0210    0.9430    0.0000 C   0  0
   43.0210    0.1180    0.0000 C   0  0
   42.3070   -0.2940    0.0000 C   0  0
   41.5920    0.1180    0.0000 C   0  0
   40.8780   -0.2940    0.0000 C   0  0
   40.1630    0.1180    0.0000 C   0  0
   39.4490   -0.2940    0.0000 C   0  0
   38.7340    0.1180    0.0000 C   0  0
   38.0200   -0.2940    0.0000 C   0  0
   37.3050    0.1180    0.0000 C   0  0
   36.5910   -0.2940    0.0000 C   0  0
   35.8760    0.1180    0.0000 C   0  0
   35.1620   -0.2940    0.0000 C   0  0
   34.4480    0.1180    0.0000 C   0  0
   33.7330   -0.2940    0.0000 C   0  0
   33.7330   -1.1200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:2(13Z,16Z)/0:0)

> <Source_Id>
HMDB07842

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:2(13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14525

> <Molecular_Formula>
C49H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.678825

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.2240   -1.3870    0.0000 C   0  0
   31.2240   -0.5620    0.0000 C   0  0  1  0  0  0
   30.5100   -0.1490    0.0000 C   0  0
   31.9380   -1.7990    0.0000 O   0  0
   29.7950   -0.5620    0.0000 O   0  0
   31.9380   -0.1490    0.0000 O   0  0
   21.2220   -5.5120    0.0000 C   0  0
   20.5070   -5.0990    0.0000 C   0  0
   20.5070   -4.2740    0.0000 C   0  0
   19.7920   -3.8620    0.0000 C   0  0
   19.7920   -3.0370    0.0000 C   0  0
   19.0780   -2.6240    0.0000 C   0  0
   19.0780   -1.7990    0.0000 C   0  0
   18.3640   -1.3870    0.0000 C   0  0
   18.3640   -0.5620    0.0000 C   0  0
   19.0780   -0.1490    0.0000 C   0  0
   19.7920   -0.5620    0.0000 C   0  0
   20.5070   -0.1490    0.0000 C   0  0
   21.2220   -0.5620    0.0000 C   0  0
   21.9360   -0.1490    0.0000 C   0  0
   22.6500   -0.5620    0.0000 C   0  0
   23.3650   -0.1490    0.0000 C   0  0
   24.0790   -0.5620    0.0000 C   0  0
   24.7940   -0.1490    0.0000 C   0  0
   25.5080   -0.5620    0.0000 C   0  0
   26.2230   -0.1490    0.0000 C   0  0
   26.9370   -0.5620    0.0000 C   0  0
   27.6520   -0.1490    0.0000 C   0  0
   28.3660   -0.5620    0.0000 C   0  0
   29.0810   -0.1490    0.0000 C   0  0
   29.0810    0.6760    0.0000 O   0  0
   36.9400    1.0880    0.0000 C   0  0
   36.2250    0.6760    0.0000 C   0  0
   35.5110    1.0880    0.0000 C   0  0
   35.5110    1.9130    0.0000 C   0  0
   34.7960    2.3260    0.0000 C   0  0
   34.7960    3.1510    0.0000 C   0  0
   35.5110    3.5630    0.0000 C   0  0
   36.2250    3.1510    0.0000 C   0  0
   36.9400    3.5630    0.0000 C   0  0
   37.6540    3.1510    0.0000 C   0  0
   37.6540    2.3260    0.0000 C   0  0
   38.3690    1.9130    0.0000 C   0  0
   38.3690    1.0880    0.0000 C   0  0
   37.6540    0.6760    0.0000 C   0  0
   37.6540   -0.1490    0.0000 C   0  0
   36.9400   -0.5620    0.0000 C   0  0
   36.2250   -0.1490    0.0000 C   0  0
   35.5110   -0.5620    0.0000 C   0  0
   34.7960   -0.1490    0.0000 C   0  0
   34.0820   -0.5620    0.0000 C   0  0
   33.3680   -0.1490    0.0000 C   0  0
   32.6530   -0.5620    0.0000 C   0  0
   32.6530   -1.3870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14526

> <Molecular_Formula>
C49H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.647525

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.2160   -7.4390    0.0000 C   0  0
   32.2160   -8.2640    0.0000 C   0  0  1  0  0  0
   31.5020   -8.6770    0.0000 C   0  0
   32.9300   -7.0270    0.0000 O   0  0
   30.7870   -8.2640    0.0000 O   0  0
   32.9300   -8.6770    0.0000 O   0  0
   25.7860   -9.5020    0.0000 C   0  0
   25.0710   -9.9140    0.0000 C   0  0
   24.3570   -9.5020    0.0000 C   0  0
   23.6420   -9.9140    0.0000 C   0  0
   22.9280   -9.5020    0.0000 C   0  0
   22.2140   -9.9140    0.0000 C   0  0
   21.4990   -9.5020    0.0000 C   0  0
   20.7840   -9.9140    0.0000 C   0  0
   20.0700   -9.5020    0.0000 C   0  0
   20.0700   -8.6770    0.0000 C   0  0
   20.7840   -8.2640    0.0000 C   0  0
   21.4990   -8.6770    0.0000 C   0  0
   22.2140   -8.2640    0.0000 C   0  0
   22.9280   -8.6770    0.0000 C   0  0
   23.6420   -8.2640    0.0000 C   0  0
   24.3570   -8.6770    0.0000 C   0  0
   25.0710   -8.2640    0.0000 C   0  0
   25.7860   -8.6770    0.0000 C   0  0
   26.5000   -8.2640    0.0000 C   0  0
   27.2150   -8.6770    0.0000 C   0  0
   27.9290   -8.2640    0.0000 C   0  0
   28.6440   -8.6770    0.0000 C   0  0
   29.3580   -8.2640    0.0000 C   0  0
   30.0730   -8.6770    0.0000 C   0  0
   30.0730   -9.5020    0.0000 O   0  0
   30.7870   -2.4890    0.0000 C   0  0
   30.7870   -3.3140    0.0000 C   0  0
   31.5020   -3.7270    0.0000 C   0  0
   31.5020   -4.5520    0.0000 C   0  0
   32.2160   -4.9640    0.0000 C   0  0
   32.2160   -5.7890    0.0000 C   0  0
   32.9300   -6.2020    0.0000 C   0  0
   33.6450   -5.7890    0.0000 C   0  0
   33.6450   -4.9640    0.0000 C   0  0
   34.3600   -4.5520    0.0000 C   0  0
   35.0740   -4.9640    0.0000 C   0  0
   35.7880   -4.5520    0.0000 C   0  0
   36.5030   -4.9640    0.0000 C   0  0
   36.5030   -5.7890    0.0000 C   0  0
   37.2170   -6.2020    0.0000 C   0  0
   37.2170   -7.0270    0.0000 C   0  0
   36.5030   -7.4390    0.0000 C   0  0
   36.5030   -8.2640    0.0000 C   0  0
   35.7880   -8.6770    0.0000 C   0  0
   35.0740   -8.2640    0.0000 C   0  0
   34.3600   -8.6770    0.0000 C   0  0
   33.6450   -8.2640    0.0000 C   0  0
   33.6450   -7.4390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Source_Id>
HMDB07844

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14527

> <Molecular_Formula>
C49H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.631875

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.1340   -1.4460    0.0000 C   0  0
   31.1340   -0.6210    0.0000 C   0  0  1  0  0  0
   30.4200   -0.2090    0.0000 C   0  0
   31.8480   -1.8590    0.0000 O   0  0
   29.7050   -0.6210    0.0000 O   0  0
   31.8480   -0.2090    0.0000 O   0  0
   21.1320   -5.5710    0.0000 C   0  0
   20.4170   -5.1590    0.0000 C   0  0
   20.4170   -4.3340    0.0000 C   0  0
   19.7020   -3.9210    0.0000 C   0  0
   19.7020   -3.0960    0.0000 C   0  0
   18.9880   -2.6840    0.0000 C   0  0
   18.9880   -1.8590    0.0000 C   0  0
   18.2740   -1.4460    0.0000 C   0  0
   18.2740   -0.6210    0.0000 C   0  0
   18.9880   -0.2090    0.0000 C   0  0
   19.7020   -0.6210    0.0000 C   0  0
   20.4170   -0.2090    0.0000 C   0  0
   21.1320   -0.6210    0.0000 C   0  0
   21.8460   -0.2090    0.0000 C   0  0
   22.5600   -0.6210    0.0000 C   0  0
   23.2750   -0.2090    0.0000 C   0  0
   23.9890   -0.6210    0.0000 C   0  0
   24.7040   -0.2090    0.0000 C   0  0
   25.4180   -0.6210    0.0000 C   0  0
   26.1330   -0.2090    0.0000 C   0  0
   26.8470   -0.6210    0.0000 C   0  0
   27.5620   -0.2090    0.0000 C   0  0
   28.2760   -0.6210    0.0000 C   0  0
   28.9910   -0.2090    0.0000 C   0  0
   28.9910    0.6160    0.0000 O   0  0
   35.4210    1.0290    0.0000 C   0  0
   34.7060    0.6160    0.0000 C   0  0
   33.9920    1.0290    0.0000 C   0  0
   33.9920    1.8540    0.0000 C   0  0
   34.7060    2.2660    0.0000 C   0  0
   34.7060    3.0910    0.0000 C   0  0
   35.4210    3.5040    0.0000 C   0  0
   36.1350    3.0910    0.0000 C   0  0
   36.8500    3.5040    0.0000 C   0  0
   37.5640    3.0910    0.0000 C   0  0
   37.5640    2.2660    0.0000 C   0  0
   38.2790    1.8540    0.0000 C   0  0
   38.2790    1.0290    0.0000 C   0  0
   37.5640    0.6160    0.0000 C   0  0
   37.5640   -0.2090    0.0000 C   0  0
   36.8500   -0.6210    0.0000 C   0  0
   36.1350   -0.2090    0.0000 C   0  0
   35.4210   -0.6210    0.0000 C   0  0
   34.7060   -0.2090    0.0000 C   0  0
   33.9920   -0.6210    0.0000 C   0  0
   33.2780   -0.2090    0.0000 C   0  0
   32.5630   -0.6210    0.0000 C   0  0
   32.5630   -1.4460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07845

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14528

> <Molecular_Formula>
C49H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.631875

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.3060   -7.4840    0.0000 C   0  0
   32.3060   -8.3090    0.0000 C   0  0  1  0  0  0
   31.5920   -8.7210    0.0000 C   0  0
   33.0200   -7.0710    0.0000 O   0  0
   30.8770   -8.3090    0.0000 O   0  0
   33.0200   -8.7210    0.0000 O   0  0
   25.8760   -9.5460    0.0000 C   0  0
   25.1610   -9.9590    0.0000 C   0  0
   24.4470   -9.5460    0.0000 C   0  0
   23.7320   -9.9590    0.0000 C   0  0
   23.0180   -9.5460    0.0000 C   0  0
   22.3040   -9.9590    0.0000 C   0  0
   21.5890   -9.5460    0.0000 C   0  0
   20.8740   -9.9590    0.0000 C   0  0
   20.1600   -9.5460    0.0000 C   0  0
   20.1600   -8.7210    0.0000 C   0  0
   20.8740   -8.3090    0.0000 C   0  0
   21.5890   -8.7210    0.0000 C   0  0
   22.3040   -8.3090    0.0000 C   0  0
   23.0180   -8.7210    0.0000 C   0  0
   23.7320   -8.3090    0.0000 C   0  0
   24.4470   -8.7210    0.0000 C   0  0
   25.1610   -8.3090    0.0000 C   0  0
   25.8760   -8.7210    0.0000 C   0  0
   26.5900   -8.3090    0.0000 C   0  0
   27.3050   -8.7210    0.0000 C   0  0
   28.0190   -8.3090    0.0000 C   0  0
   28.7340   -8.7210    0.0000 C   0  0
   29.4480   -8.3090    0.0000 C   0  0
   30.1630   -8.7210    0.0000 C   0  0
   30.1630   -9.5460    0.0000 O   0  0
   32.3060   -2.5340    0.0000 C   0  0
   32.3060   -3.3590    0.0000 C   0  0
   33.0200   -3.7710    0.0000 C   0  0
   33.0200   -4.5960    0.0000 C   0  0
   32.3060   -5.0090    0.0000 C   0  0
   32.3060   -5.8340    0.0000 C   0  0
   33.0200   -6.2460    0.0000 C   0  0
   33.7350   -5.8340    0.0000 C   0  0
   33.7350   -5.0090    0.0000 C   0  0
   34.4500   -4.5960    0.0000 C   0  0
   35.1640   -5.0090    0.0000 C   0  0
   35.8780   -4.5960    0.0000 C   0  0
   36.5930   -5.0090    0.0000 C   0  0
   36.5930   -5.8340    0.0000 C   0  0
   37.3070   -6.2460    0.0000 C   0  0
   37.3070   -7.0710    0.0000 C   0  0
   36.5930   -7.4840    0.0000 C   0  0
   36.5930   -8.3090    0.0000 C   0  0
   35.8780   -8.7210    0.0000 C   0  0
   35.1640   -8.3090    0.0000 C   0  0
   34.4500   -8.7210    0.0000 C   0  0
   33.7350   -8.3090    0.0000 C   0  0
   33.7350   -7.4840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 53  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Source_Id>
HMDB07846

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14529

> <Molecular_Formula>
C49H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.616225

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   34.2910  -10.0510    0.0000 C   0  0
   34.2910  -10.8760    0.0000 C   0  0  1  0  0  0
   33.5760  -11.2890    0.0000 C   0  0
   35.0050   -9.6390    0.0000 O   0  0
   32.8620  -10.8760    0.0000 O   0  0
   35.0050  -11.2890    0.0000 O   0  0
   27.8600  -12.1140    0.0000 C   0  0
   27.1460  -12.5260    0.0000 C   0  0
   26.4320  -12.1140    0.0000 C   0  0
   25.7170  -12.5260    0.0000 C   0  0
   25.0020  -12.1140    0.0000 C   0  0
   24.2880  -12.5260    0.0000 C   0  0
   23.5740  -12.1140    0.0000 C   0  0
   22.8590  -12.5260    0.0000 C   0  0
   22.1450  -12.1140    0.0000 C   0  0
   22.1450  -11.2890    0.0000 C   0  0
   22.8590  -10.8760    0.0000 C   0  0
   23.5740  -11.2890    0.0000 C   0  0
   24.2880  -10.8760    0.0000 C   0  0
   25.0020  -11.2890    0.0000 C   0  0
   25.7170  -10.8760    0.0000 C   0  0
   26.4320  -11.2890    0.0000 C   0  0
   27.1460  -10.8760    0.0000 C   0  0
   27.8600  -11.2890    0.0000 C   0  0
   28.5750  -10.8760    0.0000 C   0  0
   29.2890  -11.2890    0.0000 C   0  0
   30.0040  -10.8760    0.0000 C   0  0
   30.7180  -11.2890    0.0000 C   0  0
   31.4330  -10.8760    0.0000 C   0  0
   32.1470  -11.2890    0.0000 C   0  0
   32.1470  -12.1140    0.0000 O   0  0
   52.1520  -11.2890    0.0000 C   0  0
   51.4380  -10.8760    0.0000 C   0  0
   50.7240  -11.2890    0.0000 C   0  0
   50.0090  -10.8760    0.0000 C   0  0
   49.2940  -11.2890    0.0000 C   0  0
   48.5800  -10.8760    0.0000 C   0  0
   47.8660  -11.2890    0.0000 C   0  0
   47.1510  -10.8760    0.0000 C   0  0
   46.4370  -11.2890    0.0000 C   0  0
   45.7220  -10.8760    0.0000 C   0  0
   45.0080  -11.2890    0.0000 C   0  0
   44.2930  -10.8760    0.0000 C   0  0
   43.5790  -11.2890    0.0000 C   0  0
   42.8640  -10.8760    0.0000 C   0  0
   42.1500  -11.2890    0.0000 C   0  0
   41.4350  -10.8760    0.0000 C   0  0
   40.7210  -11.2890    0.0000 C   0  0
   40.0060  -10.8760    0.0000 C   0  0
   39.2920  -11.2890    0.0000 C   0  0
   38.5780  -10.8760    0.0000 C   0  0
   37.8630  -11.2890    0.0000 C   0  0
   37.1480  -10.8760    0.0000 C   0  0
   36.4340  -11.2890    0.0000 C   0  0
   35.7200  -10.8760    0.0000 C   0  0
   35.7200  -10.0510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 30  1  0
  6 55  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/24:0/0:0)

> <Source_Id>
HMDB07847

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/24:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14530

> <Molecular_Formula>
C51H98O5

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.741425

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.3820   -0.7520    0.0000 C   0  0
   32.3820    0.0730    0.0000 C   0  0  1  0  0  0
   31.6680    0.4850    0.0000 C   0  0
   33.0970   -1.1650    0.0000 O   0  0
   30.9530    0.0730    0.0000 O   0  0
   33.0970    0.4850    0.0000 O   0  0
   22.3800   -4.8770    0.0000 C   0  0
   21.6650   -4.4650    0.0000 C   0  0
   21.6650   -3.6400    0.0000 C   0  0
   20.9510   -3.2270    0.0000 C   0  0
   20.9510   -2.4020    0.0000 C   0  0
   20.2360   -1.9900    0.0000 C   0  0
   20.2360   -1.1650    0.0000 C   0  0
   19.5220   -0.7520    0.0000 C   0  0
   19.5220    0.0730    0.0000 C   0  0
   20.2360    0.4850    0.0000 C   0  0
   20.9510    0.0730    0.0000 C   0  0
   21.6650    0.4850    0.0000 C   0  0
   22.3800    0.0730    0.0000 C   0  0
   23.0940    0.4850    0.0000 C   0  0
   23.8080    0.0730    0.0000 C   0  0
   24.5230    0.4850    0.0000 C   0  0
   25.2370    0.0730    0.0000 C   0  0
   25.9520    0.4850    0.0000 C   0  0
   26.6660    0.0730    0.0000 C   0  0
   27.3810    0.4850    0.0000 C   0  0
   28.0950    0.0730    0.0000 C   0  0
   28.8100    0.4850    0.0000 C   0  0
   29.5240    0.0730    0.0000 C   0  0
   30.2390    0.4850    0.0000 C   0  0
   30.2390    1.3100    0.0000 O   0  0
   41.6700    5.4350    0.0000 C   0  0
   42.3850    5.0230    0.0000 C   0  0
   42.3850    4.1980    0.0000 C   0  0
   43.0990    3.7850    0.0000 C   0  0
   43.0990    2.9600    0.0000 C   0  0
   43.8140    2.5480    0.0000 C   0  0
   43.8140    1.7230    0.0000 C   0  0
   44.5280    1.3100    0.0000 C   0  0
   44.5280    0.4850    0.0000 C   0  0
   43.8140    0.0730    0.0000 C   0  0
   43.0990    0.4850    0.0000 C   0  0
   42.3850    0.0730    0.0000 C   0  0
   41.6700    0.4850    0.0000 C   0  0
   40.9560    0.0730    0.0000 C   0  0
   40.2410    0.4850    0.0000 C   0  0
   39.5270    0.0730    0.0000 C   0  0
   38.8120    0.4850    0.0000 C   0  0
   38.0980    0.0730    0.0000 C   0  0
   37.3830    0.4850    0.0000 C   0  0
   36.6690    0.0730    0.0000 C   0  0
   35.9540    0.4850    0.0000 C   0  0
   35.2400    0.0730    0.0000 C   0  0
   34.5260    0.4850    0.0000 C   0  0
   33.8110    0.0730    0.0000 C   0  0
   33.8110   -0.7520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 30  1  0
  6 55  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Synonyms>
DG(24:1(15Z)/24:1(15Z)/0:0)

> <Source_Id>
HMDB07848

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
DG(24:1(15Z)/24:1(15Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14531

> <Molecular_Formula>
C51H96O5

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.725775

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   18.8370   -4.7380    0.0000 C   0  0
   18.1220   -5.1510    0.0000 C   0  0  1  0  0  0
   18.1220   -5.9760    0.0000 C   0  0
   19.5520   -5.1510    0.0000 O   0  0
   17.4080   -6.3880    0.0000 O   0  0
   17.4080   -4.7380    0.0000 O   0  0
   20.2660   -4.7380    0.0000 P   0  0
   20.6780   -5.4530    0.0000 O   0  0
   20.9800   -4.3260    0.0000 O   0  0
   19.8530   -4.0240    0.0000 O   0  0
    5.9760   -4.7380    0.0000 C   0  0
    6.6910   -5.1510    0.0000 C   0  0
    7.4060   -4.7380    0.0000 C   0  0
    8.1200   -5.1510    0.0000 C   0  0
    8.8340   -4.7380    0.0000 C   0  0
    9.5490   -5.1510    0.0000 C   0  0
   10.2630   -4.7380    0.0000 C   0  0
   10.9780   -5.1510    0.0000 C   0  0
   11.6920   -4.7380    0.0000 C   0  0
   12.4070   -5.1510    0.0000 C   0  0
   13.1210   -4.7380    0.0000 C   0  0
   13.8360   -5.1510    0.0000 C   0  0
   14.5500   -4.7380    0.0000 C   0  0
   15.2650   -5.1510    0.0000 C   0  0
   15.9790   -4.7380    0.0000 C   0  0
   16.6940   -5.1510    0.0000 C   0  0
   16.6940   -5.9760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  6 26  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  END
> <Synonyms>
LPA(0:0/16:0)

> <Source_Id>
HMDB07849

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LPA(0:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O

> <MMDid>
14532

> <Molecular_Formula>
C19H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.243342

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   19.2690   -6.3060    0.0000 C   0  0
   18.5550   -6.7180    0.0000 C   0  0  1  0  0  0
   18.5550   -7.5430    0.0000 C   0  0
   19.9840   -6.7180    0.0000 O   0  0
   17.8400   -7.9560    0.0000 O   0  0
   17.8400   -6.3060    0.0000 O   0  0
   20.6980   -6.3060    0.0000 P   0  0
   21.1100   -7.0200    0.0000 O   0  0
   21.4120   -5.8930    0.0000 O   0  0
   20.2860   -5.5910    0.0000 O   0  0
    4.9800   -6.3060    0.0000 C   0  0
    5.6940   -6.7180    0.0000 C   0  0
    6.4090   -6.3060    0.0000 C   0  0
    7.1230   -6.7180    0.0000 C   0  0
    7.8380   -6.3060    0.0000 C   0  0
    8.5520   -6.7180    0.0000 C   0  0
    9.2660   -6.3060    0.0000 C   0  0
    9.9810   -6.7180    0.0000 C   0  0
   10.6950   -6.3060    0.0000 C   0  0
   11.4100   -6.7180    0.0000 C   0  0
   12.1240   -6.3060    0.0000 C   0  0
   12.8390   -6.7180    0.0000 C   0  0
   13.5530   -6.3060    0.0000 C   0  0
   14.2680   -6.7180    0.0000 C   0  0
   14.9820   -6.3060    0.0000 C   0  0
   15.6970   -6.7180    0.0000 C   0  0
   16.4110   -6.3060    0.0000 C   0  0
   17.1260   -6.7180    0.0000 C   0  0
   17.1260   -7.5430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  6 28  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
LPA(0:0/18:0)

> <Source_Id>
HMDB07850

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LPA(0:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O

> <MMDid>
14533

> <Molecular_Formula>
C21H43O7P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.274642

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   15.2700  -12.1020    0.0000 C   0  0
   14.5560  -11.6890    0.0000 C   0  0  1  0  0  0
   14.5560  -10.8640    0.0000 C   0  0
   15.9850  -11.6890    0.0000 O   0  0
   13.8410  -10.4520    0.0000 O   0  0
   13.8410  -12.1020    0.0000 O   0  0
   16.6990  -12.1020    0.0000 P   0  0
   17.1120  -11.3870    0.0000 O   0  0
   17.4140  -12.5140    0.0000 O   0  0
   16.2870  -12.8160    0.0000 O   0  0
    9.5540  -17.0520    0.0000 C   0  0
    8.8400  -16.6390    0.0000 C   0  0
    8.8400  -15.8140    0.0000 C   0  0
    8.1250  -15.4020    0.0000 C   0  0
    8.1250  -14.5760    0.0000 C   0  0
    7.4110  -14.1640    0.0000 C   0  0
    7.4110  -13.3390    0.0000 C   0  0
    6.6960  -12.9260    0.0000 C   0  0
    6.6960  -12.1020    0.0000 C   0  0
    7.4110  -11.6890    0.0000 C   0  0
    8.1250  -12.1020    0.0000 C   0  0
    8.8400  -11.6890    0.0000 C   0  0
    9.5540  -12.1020    0.0000 C   0  0
   10.2690  -11.6890    0.0000 C   0  0
   10.9830  -12.1020    0.0000 C   0  0
   11.6980  -11.6890    0.0000 C   0  0
   12.4120  -12.1020    0.0000 C   0  0
   13.1270  -11.6890    0.0000 C   0  0
   13.1270  -10.8640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  6 28  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
LPA(0:0/18:1(9Z))

> <Source_Id>
HMDB07851

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LPA(0:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O

> <MMDid>
14534

> <Molecular_Formula>
C21H41O7P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.258992

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   20.7840  -14.8620    0.0000 C   0  0
   20.0690  -14.4500    0.0000 C   0  0  1  0  0  0
   20.0690  -13.6250    0.0000 C   0  0
   21.4980  -14.4500    0.0000 O   0  0
   19.3550  -13.2120    0.0000 O   0  0
   19.3550  -14.8620    0.0000 O   0  0
   22.2130  -14.8620    0.0000 P   0  0
   22.6250  -14.1480    0.0000 O   0  0
   22.9270  -15.2750    0.0000 O   0  0
   21.8000  -15.5770    0.0000 O   0  0
   15.0680  -17.3380    0.0000 C   0  0
   14.3540  -16.9250    0.0000 C   0  0
   13.6390  -17.3380    0.0000 C   0  0
   12.9250  -16.9250    0.0000 C   0  0
   12.2100  -17.3380    0.0000 C   0  0
   11.4960  -16.9250    0.0000 C   0  0
   11.4960  -16.1000    0.0000 C   0  0
   12.2100  -15.6880    0.0000 C   0  0
   12.2100  -14.8620    0.0000 C   0  0
   12.9250  -14.4500    0.0000 C   0  0
   13.6390  -14.8620    0.0000 C   0  0
   14.3540  -14.4500    0.0000 C   0  0
   15.0680  -14.8620    0.0000 C   0  0
   15.7830  -14.4500    0.0000 C   0  0
   16.4970  -14.8620    0.0000 C   0  0
   17.2120  -14.4500    0.0000 C   0  0
   17.9260  -14.8620    0.0000 C   0  0
   18.6400  -14.4500    0.0000 C   0  0
   18.6400  -13.6250    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  6 28  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
LPA(0:0/18:2(9Z,12Z))

> <Source_Id>
HMDB07852

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LPA(0:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O

> <MMDid>
14535

> <Molecular_Formula>
C21H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.243342

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   19.7740   -5.7560    0.0000 C   0  0
   19.0590   -5.3430    0.0000 C   0  0  1  0  0  0
   18.3450   -5.7560    0.0000 C   0  0
   20.4880   -5.3430    0.0000 O   0  0
   17.6300   -5.3430    0.0000 O   0  0
   19.0590   -4.5180    0.0000 O   0  0
   21.2030   -5.7560    0.0000 P   0  0
   21.6150   -5.0410    0.0000 O   0  0
   21.9170   -6.1680    0.0000 O   0  0
   20.7900   -6.4700    0.0000 O   0  0
    6.1990   -5.3430    0.0000 C   0  0
    6.9130   -5.7560    0.0000 C   0  0
    7.6280   -5.3430    0.0000 C   0  0
    8.3420   -5.7560    0.0000 C   0  0
    9.0570   -5.3430    0.0000 C   0  0
    9.7710   -5.7560    0.0000 C   0  0
   10.4860   -5.3430    0.0000 C   0  0
   11.2000   -5.7560    0.0000 C   0  0
   11.9150   -5.3430    0.0000 C   0  0
   12.6290   -5.7560    0.0000 C   0  0
   13.3440   -5.3430    0.0000 C   0  0
   14.0580   -5.7560    0.0000 C   0  0
   14.7730   -5.3430    0.0000 C   0  0
   15.4870   -5.7560    0.0000 C   0  0
   16.2020   -5.3430    0.0000 C   0  0
   16.9160   -5.7560    0.0000 C   0  0
   16.9160   -6.5810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 26  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  END
> <Synonyms>
LPA(16:0/0:0)
LMGP10050006

> <Source_Id>
HMDB07853
LMGP10050006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LPA(16:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
14536

> <Molecular_Formula>
C19H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.243342

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   18.8310   -5.7980    0.0000 C   0  0
   18.1170   -5.3850    0.0000 C   0  0  1  0  0  0
   17.4020   -5.7980    0.0000 C   0  0
   19.5460   -5.3850    0.0000 O   0  0
   16.6880   -5.3850    0.0000 O   0  0
   18.1170   -4.5600    0.0000 O   0  0
   20.2600   -5.7980    0.0000 P   0  0
   20.6720   -5.0830    0.0000 O   0  0
   20.9740   -6.2100    0.0000 O   0  0
   19.8480   -6.5120    0.0000 O   0  0
    3.8270   -5.3850    0.0000 C   0  0
    4.5420   -5.7980    0.0000 C   0  0
    5.2560   -5.3850    0.0000 C   0  0
    5.9700   -5.7980    0.0000 C   0  0
    6.6850   -5.3850    0.0000 C   0  0
    7.4000   -5.7980    0.0000 C   0  0
    8.1140   -5.3850    0.0000 C   0  0
    8.8280   -5.7980    0.0000 C   0  0
    9.5430   -5.3850    0.0000 C   0  0
   10.2570   -5.7980    0.0000 C   0  0
   10.9720   -5.3850    0.0000 C   0  0
   11.6860   -5.7980    0.0000 C   0  0
   12.4010   -5.3850    0.0000 C   0  0
   13.1150   -5.7980    0.0000 C   0  0
   13.8300   -5.3850    0.0000 C   0  0
   14.5440   -5.7980    0.0000 C   0  0
   15.2590   -5.3850    0.0000 C   0  0
   15.9730   -5.7980    0.0000 C   0  0
   15.9730   -6.6230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
LPA(18:0/0:0)
LMGP10050005

> <Source_Id>
HMDB07854
LMGP10050005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LPA(18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
14537

> <Molecular_Formula>
C21H43O7P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.274642

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   18.5400   -9.0810    0.0000 C   0  0
   17.8250   -9.4930    0.0000 C   0  0  1  0  0  0
   17.1110   -9.0810    0.0000 C   0  0
   19.2540   -9.4930    0.0000 O   0  0
   16.3960   -9.4930    0.0000 O   0  0
   17.8250  -10.3180    0.0000 O   0  0
   19.9690   -9.0810    0.0000 P   0  0
   20.3810   -9.7950    0.0000 O   0  0
   20.6830   -8.6680    0.0000 O   0  0
   19.5560   -8.3660    0.0000 O   0  0
   12.1100  -14.4430    0.0000 C   0  0
   11.3950  -14.0310    0.0000 C   0  0
   11.3950  -13.2060    0.0000 C   0  0
   10.6800  -12.7930    0.0000 C   0  0
   10.6800  -11.9680    0.0000 C   0  0
    9.9660  -11.5560    0.0000 C   0  0
    9.9660  -10.7310    0.0000 C   0  0
    9.2520  -10.3180    0.0000 C   0  0
    9.2520   -9.4930    0.0000 C   0  0
    9.9660   -9.0810    0.0000 C   0  0
   10.6800   -9.4930    0.0000 C   0  0
   11.3950   -9.0810    0.0000 C   0  0
   12.1100   -9.4930    0.0000 C   0  0
   12.8240   -9.0810    0.0000 C   0  0
   13.5380   -9.4930    0.0000 C   0  0
   14.2530   -9.0810    0.0000 C   0  0
   14.9670   -9.4930    0.0000 C   0  0
   15.6820   -9.0810    0.0000 C   0  0
   15.6820   -8.2560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
LPA(18:1(9Z)/0:0)
LMGP10050008

> <Source_Id>
HMDB07855
LMGP10050008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LPA(18:1(9Z)/0:0)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
14538

> <Molecular_Formula>
C21H41O7P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.258992

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   18.5830  -14.4150    0.0000 C   0  0
   17.8680  -14.8280    0.0000 C   0  0  1  0  0  0
   17.1540  -14.4150    0.0000 C   0  0
   19.2970  -14.8280    0.0000 O   0  0
   16.4400  -14.8280    0.0000 O   0  0
   17.8680  -15.6530    0.0000 O   0  0
   20.0120  -14.4150    0.0000 P   0  0
   20.4240  -15.1300    0.0000 O   0  0
   20.7260  -14.0030    0.0000 O   0  0
   19.5990  -13.7010    0.0000 O   0  0
   12.1530  -17.3030    0.0000 C   0  0
   11.4380  -16.8900    0.0000 C   0  0
   10.7240  -17.3030    0.0000 C   0  0
   10.0090  -16.8900    0.0000 C   0  0
    9.2950  -17.3030    0.0000 C   0  0
    8.5800  -16.8900    0.0000 C   0  0
    8.5800  -16.0650    0.0000 C   0  0
    9.2950  -15.6530    0.0000 C   0  0
    9.2950  -14.8280    0.0000 C   0  0
   10.0090  -14.4150    0.0000 C   0  0
   10.7240  -14.8280    0.0000 C   0  0
   11.4380  -14.4150    0.0000 C   0  0
   12.1530  -14.8280    0.0000 C   0  0
   12.8670  -14.4150    0.0000 C   0  0
   13.5820  -14.8280    0.0000 C   0  0
   14.2960  -14.4150    0.0000 C   0  0
   15.0100  -14.8280    0.0000 C   0  0
   15.7250  -14.4150    0.0000 C   0  0
   15.7250  -13.5900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
LPA(18:2(9Z,12Z)/0:0)

> <Source_Id>
HMDB07856

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LPA(18:2(9Z,12Z)/0:0)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
14539

> <Molecular_Formula>
C21H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.243342

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   40.7820   -5.2740    0.0000 C   0  0
   40.7820   -4.4490    0.0000 C   0  0  1  0  0  0
   40.0680   -4.0370    0.0000 C   0  0
   41.4960   -5.6870    0.0000 O   0  0
   39.3530   -4.4490    0.0000 O   0  0
   41.4960   -4.0370    0.0000 O   0  0
   41.4960   -6.5120    0.0000 P   0  0
   40.6720   -6.5120    0.0000 O   0  0
   42.3220   -6.5120    0.0000 O   0  0
   41.4960   -7.3370    0.0000 O   0  0
   27.9220   -4.4490    0.0000 C   0  0
   28.6360   -4.0370    0.0000 C   0  0
   29.3500   -4.4490    0.0000 C   0  0
   30.0650   -4.0370    0.0000 C   0  0
   30.7790   -4.4490    0.0000 C   0  0
   31.4940   -4.0370    0.0000 C   0  0
   32.2080   -4.4490    0.0000 C   0  0
   32.9230   -4.0370    0.0000 C   0  0
   33.6370   -4.4490    0.0000 C   0  0
   34.3520   -4.0370    0.0000 C   0  0
   35.0660   -4.4490    0.0000 C   0  0
   35.7810   -4.0370    0.0000 C   0  0
   36.4950   -4.4490    0.0000 C   0  0
   37.2100   -4.0370    0.0000 C   0  0
   37.9240   -4.4490    0.0000 C   0  0
   38.6390   -4.0370    0.0000 C   0  0
   38.6390   -3.2120    0.0000 O   0  0
   47.9270   -0.3240    0.0000 C   0  0
   48.6410   -0.7370    0.0000 C   0  0
   48.6410   -1.5620    0.0000 C   0  0
   49.3560   -1.9740    0.0000 C   0  0
   49.3560   -2.7990    0.0000 C   0  0
   50.0700   -3.2120    0.0000 C   0  0
   50.0700   -4.0370    0.0000 C   0  0
   49.3560   -4.4490    0.0000 C   0  0
   48.6410   -4.0370    0.0000 C   0  0
   47.9270   -4.4490    0.0000 C   0  0
   47.2120   -4.0370    0.0000 C   0  0
   46.4980   -4.4490    0.0000 C   0  0
   45.7830   -4.0370    0.0000 C   0  0
   45.0690   -4.4490    0.0000 C   0  0
   44.3540   -4.0370    0.0000 C   0  0
   43.6400   -4.4490    0.0000 C   0  0
   42.9250   -4.0370    0.0000 C   0  0
   42.2110   -4.4490    0.0000 C   0  0
   42.2110   -5.2740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PA(16:0/18:1(11Z))
LMGP10010007

> <Source_Id>
HMDB07858
LMGP10010007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PA(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14540

> <Molecular_Formula>
C37H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.488657

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   37.2240   -4.5230    0.0000 C   0  0
   37.2240   -3.6980    0.0000 C   0  0  1  0  0  0
   36.5100   -3.2850    0.0000 C   0  0
   37.9390   -4.9350    0.0000 O   0  0
   35.7960   -3.6980    0.0000 O   0  0
   37.9390   -3.2850    0.0000 O   0  0
   37.9390   -5.7600    0.0000 P   0  0
   37.1140   -5.7600    0.0000 O   0  0
   38.7640   -5.7600    0.0000 O   0  0
   37.9390   -6.5850    0.0000 O   0  0
   24.3640   -3.6980    0.0000 C   0  0
   25.0780   -3.2850    0.0000 C   0  0
   25.7930   -3.6980    0.0000 C   0  0
   26.5080   -3.2850    0.0000 C   0  0
   27.2220   -3.6980    0.0000 C   0  0
   27.9360   -3.2850    0.0000 C   0  0
   28.6510   -3.6980    0.0000 C   0  0
   29.3650   -3.2850    0.0000 C   0  0
   30.0800   -3.6980    0.0000 C   0  0
   30.7940   -3.2850    0.0000 C   0  0
   31.5090   -3.6980    0.0000 C   0  0
   32.2230   -3.2850    0.0000 C   0  0
   32.9380   -3.6980    0.0000 C   0  0
   33.6520   -3.2850    0.0000 C   0  0
   34.3670   -3.6980    0.0000 C   0  0
   35.0810   -3.2850    0.0000 C   0  0
   35.0810   -2.4600    0.0000 O   0  0
   42.2260    1.6650    0.0000 C   0  0
   42.9400    1.2520    0.0000 C   0  0
   42.9400    0.4270    0.0000 C   0  0
   43.6550    0.0150    0.0000 C   0  0
   43.6550   -0.8100    0.0000 C   0  0
   44.3690   -1.2230    0.0000 C   0  0
   44.3690   -2.0480    0.0000 C   0  0
   45.0840   -2.4600    0.0000 C   0  0
   45.0840   -3.2850    0.0000 C   0  0
   44.3690   -3.6980    0.0000 C   0  0
   43.6550   -3.2850    0.0000 C   0  0
   42.9400   -3.6980    0.0000 C   0  0
   42.2260   -3.2850    0.0000 C   0  0
   41.5110   -3.6980    0.0000 C   0  0
   40.7970   -3.2850    0.0000 C   0  0
   40.0820   -3.6980    0.0000 C   0  0
   39.3680   -3.2850    0.0000 C   0  0
   38.6540   -3.6980    0.0000 C   0  0
   38.6540   -4.5230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PA(16:0/18:1(9Z))
LMGP10010032

> <Source_Id>
HMDB07859
LMGP10010032

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PA(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14541

> <Molecular_Formula>
C37H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.488657

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   38.5480   -4.1660    0.0000 C   0  0
   38.5480   -3.3410    0.0000 C   0  0  1  0  0  0
   37.8340   -2.9290    0.0000 C   0  0
   39.2630   -4.5790    0.0000 O   0  0
   37.1190   -3.3410    0.0000 O   0  0
   39.2630   -2.9290    0.0000 O   0  0
   39.2630   -5.4040    0.0000 P   0  0
   38.4380   -5.4040    0.0000 O   0  0
   40.0880   -5.4040    0.0000 O   0  0
   39.2630   -6.2290    0.0000 O   0  0
   25.6880   -3.3410    0.0000 C   0  0
   26.4020   -2.9290    0.0000 C   0  0
   27.1170   -3.3410    0.0000 C   0  0
   27.8310   -2.9290    0.0000 C   0  0
   28.5460   -3.3410    0.0000 C   0  0
   29.2600   -2.9290    0.0000 C   0  0
   29.9740   -3.3410    0.0000 C   0  0
   30.6890   -2.9290    0.0000 C   0  0
   31.4030   -3.3410    0.0000 C   0  0
   32.1180   -2.9290    0.0000 C   0  0
   32.8320   -3.3410    0.0000 C   0  0
   33.5470   -2.9290    0.0000 C   0  0
   34.2610   -3.3410    0.0000 C   0  0
   34.9760   -2.9290    0.0000 C   0  0
   35.6900   -3.3410    0.0000 C   0  0
   36.4050   -2.9290    0.0000 C   0  0
   36.4050   -2.1040    0.0000 O   0  0
   43.5500   -0.4540    0.0000 C   0  0
   44.2640   -0.8660    0.0000 C   0  0
   44.9780   -0.4540    0.0000 C   0  0
   45.6930   -0.8660    0.0000 C   0  0
   46.4070   -0.4540    0.0000 C   0  0
   47.1220   -0.8660    0.0000 C   0  0
   47.1220   -1.6910    0.0000 C   0  0
   46.4070   -2.1040    0.0000 C   0  0
   46.4070   -2.9290    0.0000 C   0  0
   45.6930   -3.3410    0.0000 C   0  0
   44.9780   -2.9290    0.0000 C   0  0
   44.2640   -3.3410    0.0000 C   0  0
   43.5500   -2.9290    0.0000 C   0  0
   42.8350   -3.3410    0.0000 C   0  0
   42.1200   -2.9290    0.0000 C   0  0
   41.4060   -3.3410    0.0000 C   0  0
   40.6920   -2.9290    0.0000 C   0  0
   39.9770   -3.3410    0.0000 C   0  0
   39.9770   -4.1660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PA(16:0/18:2(9Z,12Z))
LMGP10010023

> <Source_Id>
HMDB07860
LMGP10010023

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PA(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14542

> <Molecular_Formula>
C37H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.473007

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   41.0880   -5.3710    0.0000 C   0  0
   41.0880   -4.5460    0.0000 C   0  0  1  0  0  0
   40.3740   -4.1330    0.0000 C   0  0
   41.8020   -5.7830    0.0000 O   0  0
   39.6590   -4.5460    0.0000 O   0  0
   41.8020   -4.1330    0.0000 O   0  0
   41.8020   -6.6080    0.0000 P   0  0
   40.9770   -6.6080    0.0000 O   0  0
   42.6270   -6.6080    0.0000 O   0  0
   41.8020   -7.4330    0.0000 O   0  0
   26.7990   -4.5460    0.0000 C   0  0
   27.5130   -4.1330    0.0000 C   0  0
   28.2280   -4.5460    0.0000 C   0  0
   28.9420   -4.1330    0.0000 C   0  0
   29.6560   -4.5460    0.0000 C   0  0
   30.3710   -4.1330    0.0000 C   0  0
   31.0850   -4.5460    0.0000 C   0  0
   31.8000   -4.1330    0.0000 C   0  0
   32.5140   -4.5460    0.0000 C   0  0
   33.2290   -4.1330    0.0000 C   0  0
   33.9430   -4.5460    0.0000 C   0  0
   34.6580   -4.1330    0.0000 C   0  0
   35.3720   -4.5460    0.0000 C   0  0
   36.0870   -4.1330    0.0000 C   0  0
   36.8010   -4.5460    0.0000 C   0  0
   37.5160   -4.1330    0.0000 C   0  0
   38.2300   -4.5460    0.0000 C   0  0
   38.9450   -4.1330    0.0000 C   0  0
   38.9450   -3.3080    0.0000 O   0  0
   46.0890   -1.6580    0.0000 C   0  0
   46.8040   -2.0710    0.0000 C   0  0
   47.5180   -1.6580    0.0000 C   0  0
   48.2330   -2.0710    0.0000 C   0  0
   48.9470   -1.6580    0.0000 C   0  0
   49.6620   -2.0710    0.0000 C   0  0
   49.6620   -2.8960    0.0000 C   0  0
   48.9470   -3.3080    0.0000 C   0  0
   48.9470   -4.1330    0.0000 C   0  0
   48.2330   -4.5460    0.0000 C   0  0
   47.5180   -4.1330    0.0000 C   0  0
   46.8040   -4.5460    0.0000 C   0  0
   46.0890   -4.1330    0.0000 C   0  0
   45.3750   -4.5460    0.0000 C   0  0
   44.6600   -4.1330    0.0000 C   0  0
   43.9460   -4.5460    0.0000 C   0  0
   43.2310   -4.1330    0.0000 C   0  0
   42.5170   -4.5460    0.0000 C   0  0
   42.5170   -5.3710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PA(18:0/18:2(9Z,12Z))
LMGP10010036

> <Source_Id>
HMDB07861
LMGP10010036

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PA(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14543

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   31.4590   -6.5160    0.0000 C   0  0
   31.4590   -5.6910    0.0000 C   0  0  1  0  0  0
   30.7450   -5.2790    0.0000 C   0  0
   32.1730   -6.9290    0.0000 O   0  0
   30.0300   -5.6910    0.0000 O   0  0
   32.1730   -5.2790    0.0000 O   0  0
   32.1730   -7.7540    0.0000 P   0  0
   31.3480   -7.7540    0.0000 O   0  0
   32.9980   -7.7540    0.0000 O   0  0
   32.1730   -8.5790    0.0000 O   0  0
   23.6000   -9.4040    0.0000 C   0  0
   22.8850   -8.9910    0.0000 C   0  0
   22.8850   -8.1660    0.0000 C   0  0
   22.1710   -7.7540    0.0000 C   0  0
   22.1710   -6.9290    0.0000 C   0  0
   21.4560   -6.5160    0.0000 C   0  0
   21.4560   -5.6910    0.0000 C   0  0
   22.1710   -5.2790    0.0000 C   0  0
   22.8850   -5.6910    0.0000 C   0  0
   23.6000   -5.2790    0.0000 C   0  0
   24.3140   -5.6910    0.0000 C   0  0
   25.0290   -5.2790    0.0000 C   0  0
   25.7430   -5.6910    0.0000 C   0  0
   26.4580   -5.2790    0.0000 C   0  0
   27.1720   -5.6910    0.0000 C   0  0
   27.8870   -5.2790    0.0000 C   0  0
   28.6010   -5.6910    0.0000 C   0  0
   29.3160   -5.2790    0.0000 C   0  0
   29.3160   -4.4540    0.0000 O   0  0
   38.6040   -1.5660    0.0000 C   0  0
   39.3180   -1.9790    0.0000 C   0  0
   39.3180   -2.8040    0.0000 C   0  0
   40.0330   -3.2160    0.0000 C   0  0
   40.0330   -4.0410    0.0000 C   0  0
   40.7470   -4.4540    0.0000 C   0  0
   40.7470   -5.2790    0.0000 C   0  0
   40.0330   -5.6910    0.0000 C   0  0
   39.3180   -5.2790    0.0000 C   0  0
   38.6040   -5.6910    0.0000 C   0  0
   37.8890   -5.2790    0.0000 C   0  0
   37.1750   -5.6910    0.0000 C   0  0
   36.4600   -5.2790    0.0000 C   0  0
   35.7460   -5.6910    0.0000 C   0  0
   35.0310   -5.2790    0.0000 C   0  0
   34.3170   -5.6910    0.0000 C   0  0
   33.6020   -5.2790    0.0000 C   0  0
   32.8880   -5.6910    0.0000 C   0  0
   32.8880   -6.5160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PA(18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB07862

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PA(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14544

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.7640   -6.2270    0.0000 C   0  0
   29.7640   -5.4020    0.0000 C   0  0  1  0  0  0
   29.0500   -4.9890    0.0000 C   0  0
   30.4790   -6.6390    0.0000 O   0  0
   28.3350   -5.4020    0.0000 O   0  0
   30.4790   -4.9890    0.0000 O   0  0
   30.4790   -7.4640    0.0000 P   0  0
   29.6540   -7.4640    0.0000 O   0  0
   31.3040   -7.4640    0.0000 O   0  0
   30.4790   -8.2890    0.0000 O   0  0
   21.9050   -9.1140    0.0000 C   0  0
   21.1900   -8.7020    0.0000 C   0  0
   21.1900   -7.8770    0.0000 C   0  0
   20.4760   -7.4640    0.0000 C   0  0
   20.4760   -6.6390    0.0000 C   0  0
   19.7620   -6.2270    0.0000 C   0  0
   19.7620   -5.4020    0.0000 C   0  0
   20.4760   -4.9890    0.0000 C   0  0
   21.1900   -5.4020    0.0000 C   0  0
   21.9050   -4.9890    0.0000 C   0  0
   22.6190   -5.4020    0.0000 C   0  0
   23.3340   -4.9890    0.0000 C   0  0
   24.0480   -5.4020    0.0000 C   0  0
   24.7630   -4.9890    0.0000 C   0  0
   25.4770   -5.4020    0.0000 C   0  0
   26.1920   -4.9890    0.0000 C   0  0
   26.9060   -5.4020    0.0000 C   0  0
   27.6210   -4.9890    0.0000 C   0  0
   27.6210   -4.1640    0.0000 O   0  0
   34.7650   -0.0390    0.0000 C   0  0
   35.4800   -0.4520    0.0000 C   0  0
   35.4800   -1.2770    0.0000 C   0  0
   36.1940   -1.6890    0.0000 C   0  0
   36.1940   -2.5140    0.0000 C   0  0
   36.9090   -2.9270    0.0000 C   0  0
   36.9090   -3.7520    0.0000 C   0  0
   37.6230   -4.1640    0.0000 C   0  0
   37.6230   -4.9890    0.0000 C   0  0
   36.9090   -5.4020    0.0000 C   0  0
   36.1940   -4.9890    0.0000 C   0  0
   35.4800   -5.4020    0.0000 C   0  0
   34.7650   -4.9890    0.0000 C   0  0
   34.0510   -5.4020    0.0000 C   0  0
   33.3360   -4.9890    0.0000 C   0  0
   32.6220   -5.4020    0.0000 C   0  0
   31.9080   -4.9890    0.0000 C   0  0
   31.1930   -5.4020    0.0000 C   0  0
   31.1930   -6.2270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PA(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB07863

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PA(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O

> <MMDid>
14545

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.4640   -6.9020    0.0000 C   0  0
   28.4640   -6.0770    0.0000 C   0  0  1  0  0  0
   27.7500   -5.6640    0.0000 C   0  0
   29.1790   -7.3140    0.0000 O   0  0
   27.0350   -6.0770    0.0000 O   0  0
   29.1790   -5.6640    0.0000 O   0  0
   29.1790   -8.1390    0.0000 P   0  0
   28.3540   -8.1390    0.0000 O   0  0
   30.0040   -8.1390    0.0000 O   0  0
   29.1790   -8.9640    0.0000 O   0  0
   22.7480  -11.0270    0.0000 C   0  0
   22.0340  -10.6140    0.0000 C   0  0
   22.0340   -9.7890    0.0000 C   0  0
   21.3200   -9.3770    0.0000 C   0  0
   21.3200   -8.5520    0.0000 C   0  0
   20.6050   -8.1390    0.0000 C   0  0
   20.6050   -7.3140    0.0000 C   0  0
   19.8910   -6.9020    0.0000 C   0  0
   19.8910   -6.0770    0.0000 C   0  0
   20.6050   -5.6640    0.0000 C   0  0
   21.3200   -6.0770    0.0000 C   0  0
   22.0340   -5.6640    0.0000 C   0  0
   22.7480   -6.0770    0.0000 C   0  0
   23.4630   -5.6640    0.0000 C   0  0
   24.1780   -6.0770    0.0000 C   0  0
   24.8920   -5.6640    0.0000 C   0  0
   25.6060   -6.0770    0.0000 C   0  0
   26.3210   -5.6640    0.0000 C   0  0
   26.3210   -4.8390    0.0000 O   0  0
   35.6090   -1.9520    0.0000 C   0  0
   36.3240   -2.3640    0.0000 C   0  0
   36.3240   -3.1890    0.0000 C   0  0
   37.0380   -3.6020    0.0000 C   0  0
   37.0380   -4.4270    0.0000 C   0  0
   37.7520   -4.8390    0.0000 C   0  0
   37.7520   -5.6640    0.0000 C   0  0
   37.0380   -6.0770    0.0000 C   0  0
   36.3240   -5.6640    0.0000 C   0  0
   35.6090   -6.0770    0.0000 C   0  0
   34.8940   -5.6640    0.0000 C   0  0
   34.1800   -6.0770    0.0000 C   0  0
   33.4660   -5.6640    0.0000 C   0  0
   32.7510   -6.0770    0.0000 C   0  0
   32.0370   -5.6640    0.0000 C   0  0
   31.3220   -6.0770    0.0000 C   0  0
   30.6080   -5.6640    0.0000 C   0  0
   29.8930   -6.0770    0.0000 C   0  0
   29.8930   -6.9020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PA(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB07864

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PA(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14546

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.1980   -8.8810    0.0000 C   0  0
   25.1980   -8.0560    0.0000 C   0  0  1  0  0  0
   24.4840   -7.6430    0.0000 C   0  0
   25.9120   -9.2930    0.0000 O   0  0
   23.7690   -8.0560    0.0000 O   0  0
   25.9120   -7.6430    0.0000 O   0  0
   25.9120  -10.1180    0.0000 P   0  0
   25.0870  -10.1180    0.0000 O   0  0
   26.7370  -10.1180    0.0000 O   0  0
   25.9120  -10.9430    0.0000 O   0  0
   19.4820  -13.0060    0.0000 C   0  0
   18.7680  -12.5930    0.0000 C   0  0
   18.7680  -11.7680    0.0000 C   0  0
   18.0530  -11.3560    0.0000 C   0  0
   18.0530  -10.5310    0.0000 C   0  0
   17.3390  -10.1180    0.0000 C   0  0
   17.3390   -9.2930    0.0000 C   0  0
   16.6240   -8.8810    0.0000 C   0  0
   16.6240   -8.0560    0.0000 C   0  0
   17.3390   -7.6430    0.0000 C   0  0
   18.0530   -8.0560    0.0000 C   0  0
   18.7680   -7.6430    0.0000 C   0  0
   19.4820   -8.0560    0.0000 C   0  0
   20.1970   -7.6430    0.0000 C   0  0
   20.9110   -8.0560    0.0000 C   0  0
   21.6260   -7.6430    0.0000 C   0  0
   22.3400   -8.0560    0.0000 C   0  0
   23.0540   -7.6430    0.0000 C   0  0
   23.0540   -6.8180    0.0000 O   0  0
   30.1990   -2.6930    0.0000 C   0  0
   30.9140   -3.1060    0.0000 C   0  0
   30.9140   -3.9310    0.0000 C   0  0
   31.6280   -4.3430    0.0000 C   0  0
   31.6280   -5.1680    0.0000 C   0  0
   32.3430   -5.5810    0.0000 C   0  0
   32.3430   -6.4060    0.0000 C   0  0
   33.0570   -6.8180    0.0000 C   0  0
   33.0570   -7.6430    0.0000 C   0  0
   32.3430   -8.0560    0.0000 C   0  0
   31.6280   -7.6430    0.0000 C   0  0
   30.9140   -8.0560    0.0000 C   0  0
   30.1990   -7.6430    0.0000 C   0  0
   29.4850   -8.0560    0.0000 C   0  0
   28.7700   -7.6430    0.0000 C   0  0
   28.0560   -8.0560    0.0000 C   0  0
   27.3410   -7.6430    0.0000 C   0  0
   26.6270   -8.0560    0.0000 C   0  0
   26.6270   -8.8810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PA(18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB07865

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PA(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14547

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   20.1440   -8.0560    0.0000 C   0  0
   20.8590   -8.4680    0.0000 C   0  0
   21.5740   -8.0560    0.0000 C   0  0
   22.2880   -8.4680    0.0000 C   0  0
   23.0020   -8.0560    0.0000 C   0  0
   23.7170   -8.4680    0.0000 C   0  0
   24.4310   -8.0560    0.0000 C   0  0
   25.1460   -8.4680    0.0000 C   0  0
   25.8600   -8.0560    0.0000 C   0  0
   26.5750   -8.4680    0.0000 C   0  0
   27.2890   -8.0560    0.0000 C   0  0
   28.0040   -8.4680    0.0000 C   0  0
   28.7180   -8.0560    0.0000 C   0  0
   29.4330   -8.4680    0.0000 C   0  0
   30.1470   -8.0560    0.0000 O   0  0
   29.4330   -9.2930    0.0000 O   0  0
   31.5760   -7.2310    0.0000 C   0  0
   31.5760   -8.0560    0.0000 C   0  0  1  0  0  0
   30.8620   -8.4680    0.0000 C   0  0
   32.2900   -6.8180    0.0000 O   0  0
   32.2900   -8.4680    0.0000 O   0  0
   32.2900   -5.9930    0.0000 P   0  0
   31.4660   -5.9930    0.0000 O   0  0
   33.1160   -5.9930    0.0000 O   0  5
   32.2900   -5.1680    0.0000 O   0  0
   33.0050   -4.7560    0.0000 C   0  0
   33.0050   -3.9310    0.0000 C   0  0
   33.7200   -3.5180    0.0000 N   0  3
   34.1320   -4.2330    0.0000 C   0  0
   33.3070   -2.8040    0.0000 C   0  0
   34.4340   -3.1060    0.0000 C   0  0
   42.2930   -8.4680    0.0000 C   0  0
   41.5790   -8.0560    0.0000 C   0  0
   40.8640   -8.4680    0.0000 C   0  0
   40.1500   -8.0560    0.0000 C   0  0
   39.4350   -8.4680    0.0000 C   0  0
   38.7210   -8.0560    0.0000 C   0  0
   38.0060   -8.4680    0.0000 C   0  0
   37.2920   -8.0560    0.0000 C   0  0
   36.5770   -8.4680    0.0000 C   0  0
   35.8630   -8.0560    0.0000 C   0  0
   35.1480   -8.4680    0.0000 C   0  0
   34.4340   -8.0560    0.0000 C   0  0
   33.7200   -8.4680    0.0000 C   0  0
   33.0050   -8.0560    0.0000 C   0  0
   33.0050   -7.2310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 19  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  6
 18 21  1  0
 20 22  1  0
 21 45  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  CHG  2  24  -1  28   1
M  END
> <Synonyms>
PC(14:0/14:0)
LMGP01010477

> <Source_Id>
HMDB07866
LMGP01010477

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14548

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   37.4490   -7.3450    0.0000 C   0  0
   37.4490   -6.5200    0.0000 C   0  0  1  0  0  0
   36.7340   -6.1070    0.0000 C   0  0
   36.7340   -7.7570    0.0000 O   0  0
   36.0200   -6.5200    0.0000 O   0  0
   38.1630   -6.1070    0.0000 O   0  0
   36.7340   -8.5820    0.0000 P   0  0
   37.5590   -8.5820    0.0000 O   0  0
   35.9090   -8.5820    0.0000 O   0  5
   36.7340   -9.4070    0.0000 O   0  0
   36.0200   -9.8200    0.0000 C   0  0
   36.0200  -10.6450    0.0000 C   0  0
   35.3060  -11.0570    0.0000 N   0  3
   34.8930  -10.3430    0.0000 C   0  0
   35.7180  -11.7720    0.0000 C   0  0
   34.5910  -11.4700    0.0000 C   0  0
   26.0170   -6.5200    0.0000 C   0  0
   26.7320   -6.1070    0.0000 C   0  0
   27.4460   -6.5200    0.0000 C   0  0
   28.1610   -6.1070    0.0000 C   0  0
   28.8750   -6.5200    0.0000 C   0  0
   29.5900   -6.1070    0.0000 C   0  0
   30.3040   -6.5200    0.0000 C   0  0
   31.0190   -6.1070    0.0000 C   0  0
   31.7330   -6.5200    0.0000 C   0  0
   32.4480   -6.1070    0.0000 C   0  0
   33.1620   -6.5200    0.0000 C   0  0
   33.8770   -6.1070    0.0000 C   0  0
   34.5910   -6.5200    0.0000 C   0  0
   35.3060   -6.1070    0.0000 C   0  0
   35.3060   -5.2820    0.0000 O   0  0
   43.8790   -3.6320    0.0000 C   0  0
   44.5940   -4.0450    0.0000 C   0  0
   44.5940   -4.8700    0.0000 C   0  0
   45.3080   -5.2820    0.0000 C   0  0
   45.3080   -6.1070    0.0000 C   0  0
   44.5940   -6.5200    0.0000 C   0  0
   43.8790   -6.1070    0.0000 C   0  0
   43.1650   -6.5200    0.0000 C   0  0
   42.4500   -6.1070    0.0000 C   0  0
   41.7360   -6.5200    0.0000 C   0  0
   41.0210   -6.1070    0.0000 C   0  0
   40.3070   -6.5200    0.0000 C   0  0
   39.5920   -6.1070    0.0000 C   0  0
   38.8780   -6.5200    0.0000 C   0  0
   38.8780   -7.3450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/14:1(9Z))

> <Source_Id>
HMDB07867

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14549

> <Molecular_Formula>
C36H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.9160   -8.4790    0.0000 C   0  0
   33.9160   -7.6540    0.0000 C   0  0  1  0  0  0
   33.2020   -7.2420    0.0000 C   0  0
   33.2020   -8.8920    0.0000 O   0  0
   32.4870   -7.6540    0.0000 O   0  0
   34.6310   -7.2420    0.0000 O   0  0
   33.2020   -9.7170    0.0000 P   0  0
   34.0270   -9.7170    0.0000 O   0  0
   32.3770   -9.7170    0.0000 O   0  5
   33.2020  -10.5420    0.0000 O   0  0
   32.4870  -10.9540    0.0000 C   0  0
   32.4870  -11.7790    0.0000 C   0  0
   31.7730  -12.1920    0.0000 N   0  3
   31.3600  -11.4770    0.0000 C   0  0
   32.1850  -12.9060    0.0000 C   0  0
   31.0580  -12.6040    0.0000 C   0  0
   22.4850   -7.6540    0.0000 C   0  0
   23.1990   -7.2420    0.0000 C   0  0
   23.9140   -7.6540    0.0000 C   0  0
   24.6280   -7.2420    0.0000 C   0  0
   25.3430   -7.6540    0.0000 C   0  0
   26.0570   -7.2420    0.0000 C   0  0
   26.7720   -7.6540    0.0000 C   0  0
   27.4860   -7.2420    0.0000 C   0  0
   28.2010   -7.6540    0.0000 C   0  0
   28.9150   -7.2420    0.0000 C   0  0
   29.6300   -7.6540    0.0000 C   0  0
   30.3440   -7.2420    0.0000 C   0  0
   31.0580   -7.6540    0.0000 C   0  0
   31.7730   -7.2420    0.0000 C   0  0
   31.7730   -6.4170    0.0000 O   0  0
   45.3480   -7.6540    0.0000 C   0  0
   44.6340   -7.2420    0.0000 C   0  0
   43.9190   -7.6540    0.0000 C   0  0
   43.2040   -7.2420    0.0000 C   0  0
   42.4900   -7.6540    0.0000 C   0  0
   41.7760   -7.2420    0.0000 C   0  0
   41.0610   -7.6540    0.0000 C   0  0
   40.3470   -7.2420    0.0000 C   0  0
   39.6320   -7.6540    0.0000 C   0  0
   38.9180   -7.2420    0.0000 C   0  0
   38.2030   -7.6540    0.0000 C   0  0
   37.4890   -7.2420    0.0000 C   0  0
   36.7740   -7.6540    0.0000 C   0  0
   36.0600   -7.2420    0.0000 C   0  0
   35.3450   -7.6540    0.0000 C   0  0
   35.3450   -8.4790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/15:0)
LMGP01010479

> <Source_Id>
HMDB07868
LMGP01010479

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14550

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.1170  -14.7170    0.0000 C   0  0
   33.1170  -15.5420    0.0000 C   0  0  1  0  0  0
   32.4030  -15.9550    0.0000 C   0  0
   33.8310  -14.3050    0.0000 O   0  0
   31.6880  -15.5420    0.0000 O   0  0
   33.8310  -15.9550    0.0000 O   0  0
   33.8310  -13.4800    0.0000 P   0  0
   33.0060  -13.4800    0.0000 O   0  0
   34.6560  -13.4800    0.0000 O   0  5
   33.8310  -12.6550    0.0000 O   0  0
   34.5460  -12.2420    0.0000 C   0  0
   34.5460  -11.4170    0.0000 C   0  0
   35.2600  -11.0050    0.0000 N   0  3
   35.6730  -11.7190    0.0000 C   0  0
   34.8480  -10.2900    0.0000 C   0  0
   35.9750  -10.5920    0.0000 C   0  0
   21.6850  -15.5420    0.0000 C   0  0
   22.4000  -15.9550    0.0000 C   0  0
   23.1140  -15.5420    0.0000 C   0  0
   23.8290  -15.9550    0.0000 C   0  0
   24.5430  -15.5420    0.0000 C   0  0
   25.2580  -15.9550    0.0000 C   0  0
   25.9720  -15.5420    0.0000 C   0  0
   26.6870  -15.9550    0.0000 C   0  0
   27.4010  -15.5420    0.0000 C   0  0
   28.1160  -15.9550    0.0000 C   0  0
   28.8300  -15.5420    0.0000 C   0  0
   29.5450  -15.9550    0.0000 C   0  0
   30.2590  -15.5420    0.0000 C   0  0
   30.9740  -15.9550    0.0000 C   0  0
   30.9740  -16.7800    0.0000 O   0  0
   45.2630  -15.9550    0.0000 C   0  0
   44.5480  -15.5420    0.0000 C   0  0
   43.8340  -15.9550    0.0000 C   0  0
   43.1200  -15.5420    0.0000 C   0  0
   42.4050  -15.9550    0.0000 C   0  0
   41.6910  -15.5420    0.0000 C   0  0
   40.9760  -15.9550    0.0000 C   0  0
   40.2620  -15.5420    0.0000 C   0  0
   39.5470  -15.9550    0.0000 C   0  0
   38.8330  -15.5420    0.0000 C   0  0
   38.1180  -15.9550    0.0000 C   0  0
   37.4040  -15.5420    0.0000 C   0  0
   36.6890  -15.9550    0.0000 C   0  0
   35.9750  -15.5420    0.0000 C   0  0
   35.2600  -15.9550    0.0000 C   0  0
   34.5460  -15.5420    0.0000 C   0  0
   34.5460  -14.7170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/16:0)
LMGP01010481

> <Source_Id>
HMDB07869
LMGP01010481

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14551

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.7790   -8.4150    0.0000 C   0  0
   33.7790   -7.5900    0.0000 C   0  0  1  0  0  0
   33.0650   -7.1770    0.0000 C   0  0
   33.0650   -8.8270    0.0000 O   0  0
   32.3500   -7.5900    0.0000 O   0  0
   34.4940   -7.1770    0.0000 O   0  0
   33.0650   -9.6520    0.0000 P   0  0
   33.8900   -9.6520    0.0000 O   0  0
   32.2400   -9.6520    0.0000 O   0  5
   33.0650  -10.4770    0.0000 O   0  0
   32.3500  -10.8900    0.0000 C   0  0
   32.3500  -11.7150    0.0000 C   0  0
   31.6360  -12.1270    0.0000 N   0  3
   31.2240  -11.4130    0.0000 C   0  0
   32.0480  -12.8420    0.0000 C   0  0
   30.9220  -12.5400    0.0000 C   0  0
   22.3480   -7.5900    0.0000 C   0  0
   23.0620   -7.1770    0.0000 C   0  0
   23.7770   -7.5900    0.0000 C   0  0
   24.4910   -7.1770    0.0000 C   0  0
   25.2060   -7.5900    0.0000 C   0  0
   25.9200   -7.1770    0.0000 C   0  0
   26.6350   -7.5900    0.0000 C   0  0
   27.3490   -7.1770    0.0000 C   0  0
   28.0640   -7.5900    0.0000 C   0  0
   28.7780   -7.1770    0.0000 C   0  0
   29.4930   -7.5900    0.0000 C   0  0
   30.2070   -7.1770    0.0000 C   0  0
   30.9220   -7.5900    0.0000 C   0  0
   31.6360   -7.1770    0.0000 C   0  0
   31.6360   -6.3520    0.0000 O   0  0
   39.4950   -3.4650    0.0000 C   0  0
   40.2100   -3.8770    0.0000 C   0  0
   40.2100   -4.7020    0.0000 C   0  0
   40.9240   -5.1150    0.0000 C   0  0
   40.9240   -5.9400    0.0000 C   0  0
   41.6390   -6.3520    0.0000 C   0  0
   41.6390   -7.1770    0.0000 C   0  0
   40.9240   -7.5900    0.0000 C   0  0
   40.2100   -7.1770    0.0000 C   0  0
   39.4950   -7.5900    0.0000 C   0  0
   38.7810   -7.1770    0.0000 C   0  0
   38.0660   -7.5900    0.0000 C   0  0
   37.3520   -7.1770    0.0000 C   0  0
   36.6370   -7.5900    0.0000 C   0  0
   35.9230   -7.1770    0.0000 C   0  0
   35.2080   -7.5900    0.0000 C   0  0
   35.2080   -8.4150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/16:1(9Z))
LMGP01010485

> <Source_Id>
HMDB07870
LMGP01010485

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14552

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.1050  -15.6900    0.0000 C   0  0
   33.1050  -16.5150    0.0000 C   0  0  1  0  0  0
   32.3900  -16.9280    0.0000 C   0  0
   33.8190  -15.2780    0.0000 O   0  0
   31.6760  -16.5150    0.0000 O   0  0
   33.8190  -16.9280    0.0000 O   0  0
   33.8190  -14.4530    0.0000 P   0  0
   32.9940  -14.4530    0.0000 O   0  0
   34.6440  -14.4530    0.0000 O   0  5
   33.8190  -13.6280    0.0000 O   0  0
   34.5340  -13.2150    0.0000 C   0  0
   34.5340  -12.3900    0.0000 C   0  0
   35.2480  -11.9780    0.0000 N   0  3
   35.6600  -12.6920    0.0000 C   0  0
   34.8360  -11.2630    0.0000 C   0  0
   35.9620  -11.5650    0.0000 C   0  0
   21.6730  -16.5150    0.0000 C   0  0
   22.3880  -16.9280    0.0000 C   0  0
   23.1020  -16.5150    0.0000 C   0  0
   23.8160  -16.9280    0.0000 C   0  0
   24.5310  -16.5150    0.0000 C   0  0
   25.2450  -16.9280    0.0000 C   0  0
   25.9600  -16.5150    0.0000 C   0  0
   26.6740  -16.9280    0.0000 C   0  0
   27.3890  -16.5150    0.0000 C   0  0
   28.1030  -16.9280    0.0000 C   0  0
   28.8180  -16.5150    0.0000 C   0  0
   29.5320  -16.9280    0.0000 C   0  0
   30.2470  -16.5150    0.0000 C   0  0
   30.9610  -16.9280    0.0000 C   0  0
   30.9610  -17.7530    0.0000 O   0  0
   46.6800  -16.9280    0.0000 C   0  0
   45.9650  -16.5150    0.0000 C   0  0
   45.2510  -16.9280    0.0000 C   0  0
   44.5360  -16.5150    0.0000 C   0  0
   43.8220  -16.9280    0.0000 C   0  0
   43.1070  -16.5150    0.0000 C   0  0
   42.3930  -16.9280    0.0000 C   0  0
   41.6780  -16.5150    0.0000 C   0  0
   40.9640  -16.9280    0.0000 C   0  0
   40.2490  -16.5150    0.0000 C   0  0
   39.5350  -16.9280    0.0000 C   0  0
   38.8200  -16.5150    0.0000 C   0  0
   38.1060  -16.9280    0.0000 C   0  0
   37.3910  -16.5150    0.0000 C   0  0
   36.6770  -16.9280    0.0000 C   0  0
   35.9620  -16.5150    0.0000 C   0  0
   35.2480  -16.9280    0.0000 C   0  0
   34.5340  -16.5150    0.0000 C   0  0
   34.5340  -15.6900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:0)
LMGP01010488

> <Source_Id>
HMDB07871
LMGP01010488

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14553

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.3650   -8.7220    0.0000 C   0  0
   32.3650   -7.8970    0.0000 C   0  0  1  0  0  0
   31.6510   -7.4850    0.0000 C   0  0
   31.6510   -9.1350    0.0000 O   0  0
   30.9360   -7.8970    0.0000 O   0  0
   33.0800   -7.4850    0.0000 O   0  0
   31.6510   -9.9600    0.0000 P   0  0
   32.4760   -9.9600    0.0000 O   0  0
   30.8260   -9.9600    0.0000 O   0  5
   31.6510  -10.7850    0.0000 O   0  0
   30.9360  -11.1970    0.0000 C   0  0
   30.9360  -12.0220    0.0000 C   0  0
   30.2220  -12.4350    0.0000 N   0  3
   29.8090  -11.7200    0.0000 C   0  0
   30.6340  -13.1490    0.0000 C   0  0
   29.5070  -12.8470    0.0000 C   0  0
   20.9340   -7.8970    0.0000 C   0  0
   21.6480   -7.4850    0.0000 C   0  0
   22.3620   -7.8970    0.0000 C   0  0
   23.0770   -7.4850    0.0000 C   0  0
   23.7910   -7.8970    0.0000 C   0  0
   24.5060   -7.4850    0.0000 C   0  0
   25.2200   -7.8970    0.0000 C   0  0
   25.9350   -7.4850    0.0000 C   0  0
   26.6490   -7.8970    0.0000 C   0  0
   27.3640   -7.4850    0.0000 C   0  0
   28.0780   -7.8970    0.0000 C   0  0
   28.7930   -7.4850    0.0000 C   0  0
   29.5070   -7.8970    0.0000 C   0  0
   30.2220   -7.4850    0.0000 C   0  0
   30.2220   -6.6600    0.0000 O   0  0
   39.5100   -3.7720    0.0000 C   0  0
   40.2240   -4.1850    0.0000 C   0  0
   40.2240   -5.0100    0.0000 C   0  0
   40.9390   -5.4220    0.0000 C   0  0
   40.9390   -6.2470    0.0000 C   0  0
   41.6530   -6.6600    0.0000 C   0  0
   41.6530   -7.4850    0.0000 C   0  0
   40.9390   -7.8970    0.0000 C   0  0
   40.2240   -7.4850    0.0000 C   0  0
   39.5100   -7.8970    0.0000 C   0  0
   38.7950   -7.4850    0.0000 C   0  0
   38.0810   -7.8970    0.0000 C   0  0
   37.3660   -7.4850    0.0000 C   0  0
   36.6520   -7.8970    0.0000 C   0  0
   35.9370   -7.4850    0.0000 C   0  0
   35.2230   -7.8970    0.0000 C   0  0
   34.5080   -7.4850    0.0000 C   0  0
   33.7940   -7.8970    0.0000 C   0  0
   33.7940   -8.7220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:1(11Z))
LMGP01010490

> <Source_Id>
HMDB07872
LMGP01010490

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14554

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.4440   -9.1200    0.0000 C   0  0
   33.4440   -8.2950    0.0000 C   0  0  1  0  0  0
   32.7290   -7.8820    0.0000 C   0  0
   32.7290   -9.5320    0.0000 O   0  0
   32.0150   -8.2950    0.0000 O   0  0
   34.1580   -7.8820    0.0000 O   0  0
   32.7290  -10.3580    0.0000 P   0  0
   33.5540  -10.3580    0.0000 O   0  0
   31.9040  -10.3580    0.0000 O   0  5
   32.7290  -11.1820    0.0000 O   0  0
   32.0150  -11.5950    0.0000 C   0  0
   32.0150  -12.4200    0.0000 C   0  0
   31.3000  -12.8320    0.0000 N   0  3
   30.8880  -12.1180    0.0000 C   0  0
   31.7130  -13.5470    0.0000 C   0  0
   30.5860  -13.2450    0.0000 C   0  0
   22.0120   -8.2950    0.0000 C   0  0
   22.7270   -7.8820    0.0000 C   0  0
   23.4410   -8.2950    0.0000 C   0  0
   24.1560   -7.8820    0.0000 C   0  0
   24.8700   -8.2950    0.0000 C   0  0
   25.5850   -7.8820    0.0000 C   0  0
   26.2990   -8.2950    0.0000 C   0  0
   27.0140   -7.8820    0.0000 C   0  0
   27.7280   -8.2950    0.0000 C   0  0
   28.4430   -7.8820    0.0000 C   0  0
   29.1570   -8.2950    0.0000 C   0  0
   29.8720   -7.8820    0.0000 C   0  0
   30.5860   -8.2950    0.0000 C   0  0
   31.3000   -7.8820    0.0000 C   0  0
   31.3000   -7.0580    0.0000 O   0  0
   38.4450   -2.9320    0.0000 C   0  0
   39.1600   -3.3450    0.0000 C   0  0
   39.1600   -4.1700    0.0000 C   0  0
   39.8740   -4.5820    0.0000 C   0  0
   39.8740   -5.4080    0.0000 C   0  0
   40.5890   -5.8200    0.0000 C   0  0
   40.5890   -6.6450    0.0000 C   0  0
   41.3030   -7.0580    0.0000 C   0  0
   41.3030   -7.8820    0.0000 C   0  0
   40.5890   -8.2950    0.0000 C   0  0
   39.8740   -7.8820    0.0000 C   0  0
   39.1600   -8.2950    0.0000 C   0  0
   38.4450   -7.8820    0.0000 C   0  0
   37.7310   -8.2950    0.0000 C   0  0
   37.0160   -7.8820    0.0000 C   0  0
   36.3020   -8.2950    0.0000 C   0  0
   35.5870   -7.8820    0.0000 C   0  0
   34.8730   -8.2950    0.0000 C   0  0
   34.8730   -9.1200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:1(9Z))
LMGP01010492

> <Source_Id>
HMDB07873
LMGP01010492

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14555

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.5170   -7.8530    0.0000 C   0  0
   33.5170   -7.0280    0.0000 C   0  0  1  0  0  0
   32.8030   -6.6160    0.0000 C   0  0
   32.8030   -8.2660    0.0000 O   0  0
   32.0880   -7.0280    0.0000 O   0  0
   34.2320   -6.6160    0.0000 O   0  0
   32.8030   -9.0910    0.0000 P   0  0
   33.6280   -9.0910    0.0000 O   0  0
   31.9780   -9.0910    0.0000 O   0  5
   32.8030   -9.9160    0.0000 O   0  0
   32.0880  -10.3280    0.0000 C   0  0
   32.0880  -11.1530    0.0000 C   0  0
   31.3740  -11.5660    0.0000 N   0  3
   30.9610  -10.8510    0.0000 C   0  0
   31.7860  -12.2800    0.0000 C   0  0
   30.6590  -11.9780    0.0000 C   0  0
   22.0860   -7.0280    0.0000 C   0  0
   22.8000   -6.6160    0.0000 C   0  0
   23.5150   -7.0280    0.0000 C   0  0
   24.2290   -6.6160    0.0000 C   0  0
   24.9440   -7.0280    0.0000 C   0  0
   25.6580   -6.6160    0.0000 C   0  0
   26.3730   -7.0280    0.0000 C   0  0
   27.0870   -6.6160    0.0000 C   0  0
   27.8020   -7.0280    0.0000 C   0  0
   28.5160   -6.6160    0.0000 C   0  0
   29.2300   -7.0280    0.0000 C   0  0
   29.9450   -6.6160    0.0000 C   0  0
   30.6590   -7.0280    0.0000 C   0  0
   31.3740   -6.6160    0.0000 C   0  0
   31.3740   -5.7910    0.0000 O   0  0
   38.5190   -4.1410    0.0000 C   0  0
   39.2330   -4.5530    0.0000 C   0  0
   39.9480   -4.1410    0.0000 C   0  0
   40.6620   -4.5530    0.0000 C   0  0
   41.3760   -4.1410    0.0000 C   0  0
   42.0910   -4.5530    0.0000 C   0  0
   42.0910   -5.3780    0.0000 C   0  0
   41.3760   -5.7910    0.0000 C   0  0
   41.3760   -6.6160    0.0000 C   0  0
   40.6620   -7.0280    0.0000 C   0  0
   39.9480   -6.6160    0.0000 C   0  0
   39.2330   -7.0280    0.0000 C   0  0
   38.5190   -6.6160    0.0000 C   0  0
   37.8040   -7.0280    0.0000 C   0  0
   37.0900   -6.6160    0.0000 C   0  0
   36.3750   -7.0280    0.0000 C   0  0
   35.6610   -6.6160    0.0000 C   0  0
   34.9460   -7.0280    0.0000 C   0  0
   34.9460   -7.8530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:2(9Z,12Z))
LMGP01010496

> <Source_Id>
HMDB07874
LMGP01010496

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14556

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.8030   -8.8880    0.0000 C   0  0
   14.0880   -8.4760    0.0000 C   0  0  1  0  0  0
   13.3740   -8.8880    0.0000 C   0  0
   15.5180   -8.4760    0.0000 O   0  0
   12.6600   -8.4760    0.0000 O   0  0
   14.0880   -7.6510    0.0000 O   0  0
   16.2320   -8.8880    0.0000 P   0  0
   16.6440   -8.1740    0.0000 O   0  0
   15.8190   -9.6030    0.0000 O   0  5
   16.9460   -9.3010    0.0000 O   0  0
   17.6610   -8.8880    0.0000 C   0  0
   18.3750   -9.3010    0.0000 C   0  0
   19.0900   -8.8880    0.0000 N   0  3
   19.5020   -9.6030    0.0000 C   0  0
   19.8040   -8.4760    0.0000 C   0  0
   18.6770   -8.1740    0.0000 C   0  0
    2.6570   -8.4760    0.0000 C   0  0
    3.3710   -8.8880    0.0000 C   0  0
    4.0860   -8.4760    0.0000 C   0  0
    4.8000   -8.8880    0.0000 C   0  0
    5.5150   -8.4760    0.0000 C   0  0
    6.2290   -8.8880    0.0000 C   0  0
    6.9440   -8.4760    0.0000 C   0  0
    7.6580   -8.8880    0.0000 C   0  0
    8.3730   -8.4760    0.0000 C   0  0
    9.0870   -8.8880    0.0000 C   0  0
    9.8020   -8.4760    0.0000 C   0  0
   10.5160   -8.8880    0.0000 C   0  0
   11.2310   -8.4760    0.0000 C   0  0
   11.9450   -8.8880    0.0000 C   0  0
   11.9450   -9.7130    0.0000 O   0  0
   11.9450   -6.4130    0.0000 C   0  0
   11.2310   -6.0010    0.0000 C   0  0
   10.5160   -6.4130    0.0000 C   0  0
    9.8020   -6.0010    0.0000 C   0  0
    9.0870   -6.4130    0.0000 C   0  0
    8.3730   -6.0010    0.0000 C   0  0
    8.3730   -5.1760    0.0000 C   0  0
    9.0870   -4.7630    0.0000 C   0  0
    9.0870   -3.9380    0.0000 C   0  0
    9.8020   -3.5260    0.0000 C   0  0
   10.5160   -3.9380    0.0000 C   0  0
   11.2310   -3.5260    0.0000 C   0  0
   11.9450   -3.9380    0.0000 C   0  0
   11.9450   -4.7630    0.0000 C   0  0
   12.6600   -5.1760    0.0000 C   0  0
   12.6600   -6.0010    0.0000 C   0  0
   13.3740   -6.4130    0.0000 C   0  0
   13.3740   -7.2380    0.0000 C   0  0
   12.6600   -7.6510    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB07875

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14557

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   31.8270   -8.8790    0.0000 C   0  0
   31.8270   -8.0540    0.0000 C   0  0  1  0  0  0
   31.1130   -7.6420    0.0000 C   0  0
   31.1130   -9.2920    0.0000 O   0  0
   30.3980   -8.0540    0.0000 O   0  0
   32.5420   -7.6420    0.0000 O   0  0
   31.1130  -10.1170    0.0000 P   0  0
   31.9380  -10.1170    0.0000 O   0  0
   30.2880  -10.1170    0.0000 O   0  5
   31.1130  -10.9420    0.0000 O   0  0
   30.3980  -11.3540    0.0000 C   0  0
   30.3980  -12.1790    0.0000 C   0  0
   29.6840  -12.5920    0.0000 N   0  3
   29.2710  -11.8770    0.0000 C   0  0
   30.0960  -13.3060    0.0000 C   0  0
   28.9690  -13.0040    0.0000 C   0  0
   20.3960   -8.0540    0.0000 C   0  0
   21.1100   -7.6420    0.0000 C   0  0
   21.8250   -8.0540    0.0000 C   0  0
   22.5390   -7.6420    0.0000 C   0  0
   23.2540   -8.0540    0.0000 C   0  0
   23.9680   -7.6420    0.0000 C   0  0
   24.6820   -8.0540    0.0000 C   0  0
   25.3970   -7.6420    0.0000 C   0  0
   26.1110   -8.0540    0.0000 C   0  0
   26.8260   -7.6420    0.0000 C   0  0
   27.5400   -8.0540    0.0000 C   0  0
   28.2550   -7.6420    0.0000 C   0  0
   28.9690   -8.0540    0.0000 C   0  0
   29.6840   -7.6420    0.0000 C   0  0
   29.6840   -6.8170    0.0000 O   0  0
   37.5430   -3.9290    0.0000 C   0  0
   38.2580   -4.3420    0.0000 C   0  0
   38.9720   -3.9290    0.0000 C   0  0
   39.6860   -4.3420    0.0000 C   0  0
   39.6860   -5.1670    0.0000 C   0  0
   40.4010   -5.5790    0.0000 C   0  0
   40.4010   -6.4040    0.0000 C   0  0
   39.6860   -6.8170    0.0000 C   0  0
   39.6860   -7.6420    0.0000 C   0  0
   38.9720   -8.0540    0.0000 C   0  0
   38.2580   -7.6420    0.0000 C   0  0
   37.5430   -8.0540    0.0000 C   0  0
   36.8280   -7.6420    0.0000 C   0  0
   36.1140   -8.0540    0.0000 C   0  0
   35.4000   -7.6420    0.0000 C   0  0
   34.6850   -8.0540    0.0000 C   0  0
   33.9710   -7.6420    0.0000 C   0  0
   33.2560   -8.0540    0.0000 C   0  0
   33.2560   -8.8790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:3(9Z,12Z,15Z))
LMGP01010497

> <Source_Id>
HMDB07876
LMGP01010497

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14558

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.4330   -8.5810    0.0000 C   0  0
   15.7190   -8.1680    0.0000 C   0  0  1  0  0  0
   15.0040   -8.5810    0.0000 C   0  0
   17.1480   -8.1680    0.0000 O   0  0
   14.2900   -8.1680    0.0000 O   0  0
   15.7190   -7.3430    0.0000 O   0  0
   17.8620   -8.5810    0.0000 P   0  0
   18.2750   -7.8660    0.0000 O   0  0
   17.4500   -9.2950    0.0000 O   0  5
   18.5770   -8.9930    0.0000 O   0  0
   19.2910   -8.5810    0.0000 C   0  0
   20.0060   -8.9930    0.0000 C   0  0
   20.7200   -8.5810    0.0000 N   0  3
   21.1320   -9.2950    0.0000 C   0  0
   21.4340   -8.1680    0.0000 C   0  0
   20.3080   -7.8660    0.0000 C   0  0
    4.2870   -8.1680    0.0000 C   0  0
    5.0020   -8.5810    0.0000 C   0  0
    5.7160   -8.1680    0.0000 C   0  0
    6.4310   -8.5810    0.0000 C   0  0
    7.1450   -8.1680    0.0000 C   0  0
    7.8600   -8.5810    0.0000 C   0  0
    8.5740   -8.1680    0.0000 C   0  0
    9.2880   -8.5810    0.0000 C   0  0
   10.0030   -8.1680    0.0000 C   0  0
   10.7170   -8.5810    0.0000 C   0  0
   11.4320   -8.1680    0.0000 C   0  0
   12.1460   -8.5810    0.0000 C   0  0
   12.8610   -8.1680    0.0000 C   0  0
   13.5750   -8.5810    0.0000 C   0  0
   13.5750   -9.4060    0.0000 O   0  0
   12.8610   -7.3430    0.0000 C   0  0
   12.1460   -6.9310    0.0000 C   0  0
   11.4320   -7.3430    0.0000 C   0  0
   10.7170   -6.9310    0.0000 C   0  0
   10.7170   -6.1060    0.0000 C   0  0
   10.0030   -5.6930    0.0000 C   0  0
   10.0030   -4.8680    0.0000 C   0  0
   10.7170   -4.4560    0.0000 C   0  0
   10.7170   -3.6310    0.0000 C   0  0
   11.4320   -3.2180    0.0000 C   0  0
   12.1460   -3.6310    0.0000 C   0  0
   12.8610   -3.2180    0.0000 C   0  0
   13.5750   -3.6310    0.0000 C   0  0
   13.5750   -4.4560    0.0000 C   0  0
   14.2900   -4.8680    0.0000 C   0  0
   14.2900   -5.6930    0.0000 C   0  0
   15.0040   -6.1060    0.0000 C   0  0
   15.0040   -6.9310    0.0000 C   0  0
   14.2900   -7.3430    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/18:4(6Z,9Z,12Z,15Z))
LMGP01010499

> <Source_Id>
HMDB07877
LMGP01010499

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14559

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.2260  -17.8220    0.0000 C   0  0
   33.2260  -18.6470    0.0000 C   0  0  1  0  0  0
   32.5120  -19.0590    0.0000 C   0  0
   33.9410  -17.4090    0.0000 O   0  0
   31.7970  -18.6470    0.0000 O   0  0
   33.9410  -19.0590    0.0000 O   0  0
   33.9410  -16.5840    0.0000 P   0  0
   33.1160  -16.5840    0.0000 O   0  0
   34.7660  -16.5840    0.0000 O   0  5
   33.9410  -15.7590    0.0000 O   0  0
   34.6550  -15.3470    0.0000 C   0  0
   34.6550  -14.5220    0.0000 C   0  0
   35.3700  -14.1090    0.0000 N   0  3
   35.7820  -14.8240    0.0000 C   0  0
   34.9570  -13.3950    0.0000 C   0  0
   36.0840  -13.6970    0.0000 C   0  0
   21.7950  -18.6470    0.0000 C   0  0
   22.5090  -19.0590    0.0000 C   0  0
   23.2240  -18.6470    0.0000 C   0  0
   23.9380  -19.0590    0.0000 C   0  0
   24.6530  -18.6470    0.0000 C   0  0
   25.3670  -19.0590    0.0000 C   0  0
   26.0820  -18.6470    0.0000 C   0  0
   26.7960  -19.0590    0.0000 C   0  0
   27.5100  -18.6470    0.0000 C   0  0
   28.2250  -19.0590    0.0000 C   0  0
   28.9400  -18.6470    0.0000 C   0  0
   29.6540  -19.0590    0.0000 C   0  0
   30.3680  -18.6470    0.0000 C   0  0
   31.0830  -19.0590    0.0000 C   0  0
   31.0830  -19.8840    0.0000 O   0  0
   48.2300  -19.0590    0.0000 C   0  0
   47.5160  -18.6470    0.0000 C   0  0
   46.8010  -19.0590    0.0000 C   0  0
   46.0870  -18.6470    0.0000 C   0  0
   45.3720  -19.0590    0.0000 C   0  0
   44.6580  -18.6470    0.0000 C   0  0
   43.9430  -19.0590    0.0000 C   0  0
   43.2290  -18.6470    0.0000 C   0  0
   42.5140  -19.0590    0.0000 C   0  0
   41.8000  -18.6470    0.0000 C   0  0
   41.0860  -19.0590    0.0000 C   0  0
   40.3710  -18.6470    0.0000 C   0  0
   39.6560  -19.0590    0.0000 C   0  0
   38.9420  -18.6470    0.0000 C   0  0
   38.2280  -19.0590    0.0000 C   0  0
   37.5130  -18.6470    0.0000 C   0  0
   36.7990  -19.0590    0.0000 C   0  0
   36.0840  -18.6470    0.0000 C   0  0
   35.3700  -19.0590    0.0000 C   0  0
   34.6550  -18.6470    0.0000 C   0  0
   34.6550  -17.8220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:0)
LMGP01010505

> <Source_Id>
HMDB07878
LMGP01010505

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14560

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.6420  -11.4490    0.0000 C   0  0
   32.6420  -10.6240    0.0000 C   0  0  1  0  0  0
   31.9280  -10.2110    0.0000 C   0  0
   31.9280  -11.8610    0.0000 O   0  0
   31.2130  -10.6240    0.0000 O   0  0
   33.3570  -10.2110    0.0000 O   0  0
   31.9280  -12.6860    0.0000 P   0  0
   32.7530  -12.6860    0.0000 O   0  0
   31.1030  -12.6860    0.0000 O   0  5
   31.9280  -13.5110    0.0000 O   0  0
   31.2130  -13.9240    0.0000 C   0  0
   31.2130  -14.7490    0.0000 C   0  0
   30.4990  -15.1610    0.0000 N   0  3
   30.0860  -14.4470    0.0000 C   0  0
   30.9110  -15.8760    0.0000 C   0  0
   29.7840  -15.5740    0.0000 C   0  0
   21.2110  -10.6240    0.0000 C   0  0
   21.9250  -10.2110    0.0000 C   0  0
   22.6400  -10.6240    0.0000 C   0  0
   23.3540  -10.2110    0.0000 C   0  0
   24.0680  -10.6240    0.0000 C   0  0
   24.7830  -10.2110    0.0000 C   0  0
   25.4970  -10.6240    0.0000 C   0  0
   26.2120  -10.2110    0.0000 C   0  0
   26.9260  -10.6240    0.0000 C   0  0
   27.6410  -10.2110    0.0000 C   0  0
   28.3550  -10.6240    0.0000 C   0  0
   29.0700  -10.2110    0.0000 C   0  0
   29.7840  -10.6240    0.0000 C   0  0
   30.4990  -10.2110    0.0000 C   0  0
   30.4990   -9.3860    0.0000 O   0  0
   39.0720   -5.2610    0.0000 C   0  0
   39.7870   -5.6740    0.0000 C   0  0
   39.7870   -6.4990    0.0000 C   0  0
   40.5010   -6.9110    0.0000 C   0  0
   40.5010   -7.7360    0.0000 C   0  0
   41.2160   -8.1490    0.0000 C   0  0
   41.2160   -8.9740    0.0000 C   0  0
   41.9300   -9.3860    0.0000 C   0  0
   41.9300  -10.2110    0.0000 C   0  0
   41.2160  -10.6240    0.0000 C   0  0
   40.5010  -10.2110    0.0000 C   0  0
   39.7870  -10.6240    0.0000 C   0  0
   39.0720  -10.2110    0.0000 C   0  0
   38.3580  -10.6240    0.0000 C   0  0
   37.6430  -10.2110    0.0000 C   0  0
   36.9290  -10.6240    0.0000 C   0  0
   36.2140  -10.2110    0.0000 C   0  0
   35.5000  -10.6240    0.0000 C   0  0
   34.7860  -10.2110    0.0000 C   0  0
   34.0710  -10.6240    0.0000 C   0  0
   34.0710  -11.4490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:1(11Z))

> <Source_Id>
HMDB07879

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14561

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.5610   -8.6310    0.0000 C   0  0
   32.5610   -7.8060    0.0000 C   0  0  1  0  0  0
   31.8470   -7.3930    0.0000 C   0  0
   31.8470   -9.0430    0.0000 O   0  0
   31.1320   -7.8060    0.0000 O   0  0
   33.2760   -7.3930    0.0000 O   0  0
   31.8470   -9.8680    0.0000 P   0  0
   32.6720   -9.8680    0.0000 O   0  0
   31.0220   -9.8680    0.0000 O   0  5
   31.8470  -10.6930    0.0000 O   0  0
   31.1320  -11.1060    0.0000 C   0  0
   31.1320  -11.9310    0.0000 C   0  0
   30.4180  -12.3430    0.0000 N   0  3
   30.0050  -11.6290    0.0000 C   0  0
   30.8300  -13.0580    0.0000 C   0  0
   29.7030  -12.7560    0.0000 C   0  0
   21.1300   -7.8060    0.0000 C   0  0
   21.8440   -7.3930    0.0000 C   0  0
   22.5580   -7.8060    0.0000 C   0  0
   23.2730   -7.3930    0.0000 C   0  0
   23.9870   -7.8060    0.0000 C   0  0
   24.7020   -7.3930    0.0000 C   0  0
   25.4160   -7.8060    0.0000 C   0  0
   26.1310   -7.3930    0.0000 C   0  0
   26.8450   -7.8060    0.0000 C   0  0
   27.5600   -7.3930    0.0000 C   0  0
   28.2740   -7.8060    0.0000 C   0  0
   28.9890   -7.3930    0.0000 C   0  0
   29.7030   -7.8060    0.0000 C   0  0
   30.4180   -7.3930    0.0000 C   0  0
   30.4180   -6.5680    0.0000 O   0  0
   38.9910   -4.9180    0.0000 C   0  0
   39.7060   -5.3310    0.0000 C   0  0
   40.4200   -4.9180    0.0000 C   0  0
   41.1350   -5.3310    0.0000 C   0  0
   41.8490   -4.9180    0.0000 C   0  0
   42.5640   -5.3310    0.0000 C   0  0
   42.5640   -6.1560    0.0000 C   0  0
   41.8490   -6.5680    0.0000 C   0  0
   41.8490   -7.3930    0.0000 C   0  0
   41.1350   -7.8060    0.0000 C   0  0
   40.4200   -7.3930    0.0000 C   0  0
   39.7060   -7.8060    0.0000 C   0  0
   38.9910   -7.3930    0.0000 C   0  0
   38.2770   -7.8060    0.0000 C   0  0
   37.5620   -7.3930    0.0000 C   0  0
   36.8480   -7.8060    0.0000 C   0  0
   36.1330   -7.3930    0.0000 C   0  0
   35.4190   -7.8060    0.0000 C   0  0
   34.7040   -7.3930    0.0000 C   0  0
   33.9900   -7.8060    0.0000 C   0  0
   33.9900   -8.6310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:2(11Z,14Z))

> <Source_Id>
HMDB07880

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14562

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.2900  -10.1820    0.0000 C   0  0
   14.5750   -9.7700    0.0000 C   0  0  1  0  0  0
   13.8610  -10.1820    0.0000 C   0  0
   16.0040   -9.7700    0.0000 O   0  0
   13.1460   -9.7700    0.0000 O   0  0
   14.5750   -8.9450    0.0000 O   0  0
   16.7190  -10.1820    0.0000 P   0  0
   17.1310   -9.4680    0.0000 O   0  0
   16.3060  -10.8970    0.0000 O   0  5
   17.4330  -10.5950    0.0000 O   0  0
   18.1480  -10.1820    0.0000 C   0  0
   18.8620  -10.5950    0.0000 C   0  0
   19.5770  -10.1820    0.0000 N   0  3
   19.9890  -10.8970    0.0000 C   0  0
   20.2910   -9.7700    0.0000 C   0  0
   19.1640   -9.4680    0.0000 C   0  0
    3.1440   -9.7700    0.0000 C   0  0
    3.8580  -10.1820    0.0000 C   0  0
    4.5730   -9.7700    0.0000 C   0  0
    5.2870  -10.1820    0.0000 C   0  0
    6.0020   -9.7700    0.0000 C   0  0
    6.7160  -10.1820    0.0000 C   0  0
    7.4310   -9.7700    0.0000 C   0  0
    8.1450  -10.1820    0.0000 C   0  0
    8.8600   -9.7700    0.0000 C   0  0
    9.5740  -10.1820    0.0000 C   0  0
   10.2880   -9.7700    0.0000 C   0  0
   11.0030  -10.1820    0.0000 C   0  0
   11.7170   -9.7700    0.0000 C   0  0
   12.4320  -10.1820    0.0000 C   0  0
   12.4320  -11.0070    0.0000 O   0  0
    8.1450   -5.2320    0.0000 C   0  0
    8.8600   -4.8200    0.0000 C   0  0
    9.5740   -5.2320    0.0000 C   0  0
   10.2880   -4.8200    0.0000 C   0  0
   11.0030   -5.2320    0.0000 C   0  0
   11.7170   -4.8200    0.0000 C   0  0
   12.4320   -5.2320    0.0000 C   0  0
   13.1460   -4.8200    0.0000 C   0  0
   13.1460   -3.9950    0.0000 C   0  0
   13.8610   -3.5820    0.0000 C   0  0
   14.5750   -3.9950    0.0000 C   0  0
   15.2900   -3.5820    0.0000 C   0  0
   16.0040   -3.9950    0.0000 C   0  0
   16.0040   -4.8200    0.0000 C   0  0
   16.7190   -5.2320    0.0000 C   0  0
   16.7190   -6.0570    0.0000 C   0  0
   16.0040   -6.4700    0.0000 C   0  0
   16.0040   -7.2950    0.0000 C   0  0
   15.2900   -7.7070    0.0000 C   0  0
   15.2900   -8.5320    0.0000 C   0  0
   16.0040   -8.9450    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB07881

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14563

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.8390  -15.9370    0.0000 C   0  0
   31.8390  -16.7620    0.0000 C   0  0  1  0  0  0
   31.1240  -17.1740    0.0000 C   0  0
   32.5530  -15.5240    0.0000 O   0  0
   30.4100  -16.7620    0.0000 O   0  0
   32.5530  -17.1740    0.0000 O   0  0
   32.5530  -14.6990    0.0000 P   0  0
   31.7280  -14.6990    0.0000 O   0  0
   33.3780  -14.6990    0.0000 O   0  5
   32.5530  -13.8740    0.0000 O   0  0
   33.2680  -13.4620    0.0000 C   0  0
   33.2680  -12.6370    0.0000 C   0  0
   33.9820  -12.2240    0.0000 N   0  3
   34.3950  -12.9390    0.0000 C   0  0
   33.5700  -11.5100    0.0000 C   0  0
   34.6970  -11.8120    0.0000 C   0  0
   20.4070  -16.7620    0.0000 C   0  0
   21.1220  -17.1740    0.0000 C   0  0
   21.8360  -16.7620    0.0000 C   0  0
   22.5500  -17.1740    0.0000 C   0  0
   23.2650  -16.7620    0.0000 C   0  0
   23.9800  -17.1740    0.0000 C   0  0
   24.6940  -16.7620    0.0000 C   0  0
   25.4080  -17.1740    0.0000 C   0  0
   26.1230  -16.7620    0.0000 C   0  0
   26.8370  -17.1740    0.0000 C   0  0
   27.5520  -16.7620    0.0000 C   0  0
   28.2660  -17.1740    0.0000 C   0  0
   28.9810  -16.7620    0.0000 C   0  0
   29.6950  -17.1740    0.0000 C   0  0
   29.6950  -17.9990    0.0000 O   0  0
   36.1260  -15.9370    0.0000 C   0  0
   36.8400  -15.5240    0.0000 C   0  0
   36.8400  -14.6990    0.0000 C   0  0
   37.5540  -14.2870    0.0000 C   0  0
   37.5540  -13.4620    0.0000 C   0  0
   38.2690  -13.0490    0.0000 C   0  0
   38.9830  -13.4620    0.0000 C   0  0
   38.9830  -14.2870    0.0000 C   0  0
   39.6980  -14.6990    0.0000 C   0  0
   39.6980  -15.5240    0.0000 C   0  0
   38.9830  -15.9370    0.0000 C   0  0
   38.9830  -16.7620    0.0000 C   0  0
   38.2690  -17.1740    0.0000 C   0  0
   37.5540  -16.7620    0.0000 C   0  0
   36.8400  -17.1740    0.0000 C   0  0
   36.1260  -16.7620    0.0000 C   0  0
   35.4110  -17.1740    0.0000 C   0  0
   34.6970  -16.7620    0.0000 C   0  0
   33.9820  -17.1740    0.0000 C   0  0
   33.2680  -16.7620    0.0000 C   0  0
   33.2680  -15.9370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB07882

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14564

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.1300   -8.5300    0.0000 C   0  0
   14.4160   -8.1180    0.0000 C   0  0  1  0  0  0
   13.7010   -8.5300    0.0000 C   0  0
   15.8440   -8.1180    0.0000 O   0  0
   12.9870   -8.1180    0.0000 O   0  0
   14.4160   -7.2930    0.0000 O   0  0
   16.5590   -8.5300    0.0000 P   0  0
   16.9710   -7.8160    0.0000 O   0  0
   16.1460   -9.2440    0.0000 O   0  5
   17.2730   -8.9430    0.0000 O   0  0
   17.9880   -8.5300    0.0000 C   0  0
   18.7020   -8.9430    0.0000 C   0  0
   19.4170   -8.5300    0.0000 N   0  3
   19.8290   -9.2440    0.0000 C   0  0
   20.1310   -8.1180    0.0000 C   0  0
   19.0040   -7.8160    0.0000 C   0  0
    2.9840   -8.1180    0.0000 C   0  0
    3.6980   -8.5300    0.0000 C   0  0
    4.4130   -8.1180    0.0000 C   0  0
    5.1270   -8.5300    0.0000 C   0  0
    5.8420   -8.1180    0.0000 C   0  0
    6.5560   -8.5300    0.0000 C   0  0
    7.2710   -8.1180    0.0000 C   0  0
    7.9850   -8.5300    0.0000 C   0  0
    8.7000   -8.1180    0.0000 C   0  0
    9.4140   -8.5300    0.0000 C   0  0
   10.1290   -8.1180    0.0000 C   0  0
   10.8430   -8.5300    0.0000 C   0  0
   11.5580   -8.1180    0.0000 C   0  0
   12.2720   -8.5300    0.0000 C   0  0
   12.2720   -9.3550    0.0000 O   0  0
   15.1300   -3.5800    0.0000 C   0  0
   15.1300   -4.4050    0.0000 C   0  0
   14.4160   -4.8180    0.0000 C   0  0
   13.7010   -4.4050    0.0000 C   0  0
   12.9870   -4.8180    0.0000 C   0  0
   12.2720   -4.4050    0.0000 C   0  0
   12.2720   -3.5800    0.0000 C   0  0
   12.9870   -3.1680    0.0000 C   0  0
   12.9870   -2.3430    0.0000 C   0  0
   13.7010   -1.9300    0.0000 C   0  0
   14.4160   -2.3430    0.0000 C   0  0
   15.1300   -1.9300    0.0000 C   0  0
   15.8440   -2.3430    0.0000 C   0  0
   15.8440   -3.1680    0.0000 C   0  0
   16.5590   -3.5800    0.0000 C   0  0
   16.5590   -4.4050    0.0000 C   0  0
   15.8440   -4.8180    0.0000 C   0  0
   15.8440   -5.6430    0.0000 C   0  0
   15.1300   -6.0550    0.0000 C   0  0
   15.1300   -6.8800    0.0000 C   0  0
   15.8440   -7.2930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:4(5Z,8Z,11Z,14Z))
LMGP01010506

> <Source_Id>
HMDB07883
LMGP01010506

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14565

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.0390  -14.8950    0.0000 C   0  0
   33.0390  -15.7200    0.0000 C   0  0  1  0  0  0
   32.3250  -16.1320    0.0000 C   0  0
   33.7540  -14.4820    0.0000 O   0  0
   31.6100  -15.7200    0.0000 O   0  0
   33.7540  -16.1320    0.0000 O   0  0
   33.7540  -13.6570    0.0000 P   0  0
   32.9290  -13.6570    0.0000 O   0  0
   34.5790  -13.6570    0.0000 O   0  5
   33.7540  -12.8320    0.0000 O   0  0
   34.4680  -12.4200    0.0000 C   0  0
   34.4680  -11.5950    0.0000 C   0  0
   35.1830  -11.1820    0.0000 N   0  3
   35.5950  -11.8970    0.0000 C   0  0
   34.7700  -10.4680    0.0000 C   0  0
   35.8970  -10.7700    0.0000 C   0  0
   21.6080  -15.7200    0.0000 C   0  0
   22.3220  -16.1320    0.0000 C   0  0
   23.0370  -15.7200    0.0000 C   0  0
   23.7510  -16.1320    0.0000 C   0  0
   24.4660  -15.7200    0.0000 C   0  0
   25.1800  -16.1320    0.0000 C   0  0
   25.8950  -15.7200    0.0000 C   0  0
   26.6090  -16.1320    0.0000 C   0  0
   27.3240  -15.7200    0.0000 C   0  0
   28.0380  -16.1320    0.0000 C   0  0
   28.7520  -15.7200    0.0000 C   0  0
   29.4670  -16.1320    0.0000 C   0  0
   30.1810  -15.7200    0.0000 C   0  0
   30.8960  -16.1320    0.0000 C   0  0
   30.8960  -16.9570    0.0000 O   0  0
   36.6120  -13.6570    0.0000 C   0  0
   37.3260  -13.2450    0.0000 C   0  0
   37.3260  -12.4200    0.0000 C   0  0
   38.0410  -12.0070    0.0000 C   0  0
   38.7550  -12.4200    0.0000 C   0  0
   39.4700  -12.0070    0.0000 C   0  0
   40.1840  -12.4200    0.0000 C   0  0
   40.1840  -13.2450    0.0000 C   0  0
   40.8980  -13.6570    0.0000 C   0  0
   40.8980  -14.4820    0.0000 C   0  0
   40.1840  -14.8950    0.0000 C   0  0
   40.1840  -15.7200    0.0000 C   0  0
   39.4700  -16.1320    0.0000 C   0  0
   38.7550  -15.7200    0.0000 C   0  0
   38.0410  -16.1320    0.0000 C   0  0
   37.3260  -15.7200    0.0000 C   0  0
   36.6120  -16.1320    0.0000 C   0  0
   35.8970  -15.7200    0.0000 C   0  0
   35.1830  -16.1320    0.0000 C   0  0
   34.4680  -15.7200    0.0000 C   0  0
   34.4680  -14.8950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07884

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14566

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.4340   -9.9580    0.0000 C   0  0
   14.7190   -9.5450    0.0000 C   0  0  1  0  0  0
   14.0050   -9.9580    0.0000 C   0  0
   16.1480   -9.5450    0.0000 O   0  0
   13.2900   -9.5450    0.0000 O   0  0
   14.7190   -8.7200    0.0000 O   0  0
   16.8630   -9.9580    0.0000 P   0  0
   17.2750   -9.2430    0.0000 O   0  0
   16.4500  -10.6720    0.0000 O   0  5
   17.5770  -10.3700    0.0000 O   0  0
   18.2920   -9.9580    0.0000 C   0  0
   19.0060  -10.3700    0.0000 C   0  0
   19.7210   -9.9580    0.0000 N   0  3
   20.1330  -10.6720    0.0000 C   0  0
   20.4350   -9.5450    0.0000 C   0  0
   19.3080   -9.2430    0.0000 C   0  0
    3.2880   -9.5450    0.0000 C   0  0
    4.0020   -9.9580    0.0000 C   0  0
    4.7170   -9.5450    0.0000 C   0  0
    5.4310   -9.9580    0.0000 C   0  0
    6.1460   -9.5450    0.0000 C   0  0
    6.8600   -9.9580    0.0000 C   0  0
    7.5750   -9.5450    0.0000 C   0  0
    8.2890   -9.9580    0.0000 C   0  0
    9.0040   -9.5450    0.0000 C   0  0
    9.7180   -9.9580    0.0000 C   0  0
   10.4330   -9.5450    0.0000 C   0  0
   11.1470   -9.9580    0.0000 C   0  0
   11.8620   -9.5450    0.0000 C   0  0
   12.5760   -9.9580    0.0000 C   0  0
   12.5760  -10.7830    0.0000 O   0  0
   14.7190   -6.2450    0.0000 C   0  0
   14.7190   -7.0700    0.0000 C   0  0
   14.0050   -7.4830    0.0000 C   0  0
   13.2900   -7.0700    0.0000 C   0  0
   13.2900   -6.2450    0.0000 C   0  0
   12.5760   -5.8330    0.0000 C   0  0
   12.5760   -5.0080    0.0000 C   0  0
   13.2900   -4.5950    0.0000 C   0  0
   13.2900   -3.7700    0.0000 C   0  0
   14.0050   -3.3580    0.0000 C   0  0
   14.7190   -3.7700    0.0000 C   0  0
   15.4340   -3.3580    0.0000 C   0  0
   16.1480   -3.7700    0.0000 C   0  0
   16.1480   -4.5950    0.0000 C   0  0
   16.8630   -5.0080    0.0000 C   0  0
   16.8630   -5.8330    0.0000 C   0  0
   16.1480   -6.2450    0.0000 C   0  0
   16.1480   -7.0700    0.0000 C   0  0
   15.4340   -7.4830    0.0000 C   0  0
   15.4340   -8.3080    0.0000 C   0  0
   16.1480   -8.7200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/20:5(5Z,8Z,11Z,14Z,17Z))
LMGP01010508

> <Source_Id>
HMDB07885
LMGP01010508

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14567

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   33.7150  -16.6330    0.0000 C   0  0
   33.7150  -17.4580    0.0000 C   0  0  1  0  0  0
   33.0010  -17.8700    0.0000 C   0  0
   34.4300  -16.2200    0.0000 O   0  0
   32.2860  -17.4580    0.0000 O   0  0
   34.4300  -17.8700    0.0000 O   0  0
   34.4300  -15.3950    0.0000 P   0  0
   33.6050  -15.3950    0.0000 O   0  0
   35.2550  -15.3950    0.0000 O   0  5
   34.4300  -14.5700    0.0000 O   0  0
   35.1440  -14.1580    0.0000 C   0  0
   35.1440  -13.3330    0.0000 C   0  0
   35.8590  -12.9200    0.0000 N   0  3
   36.2710  -13.6340    0.0000 C   0  0
   35.4460  -12.2060    0.0000 C   0  0
   36.5730  -12.5080    0.0000 C   0  0
   22.2840  -17.4580    0.0000 C   0  0
   22.9980  -17.8700    0.0000 C   0  0
   23.7130  -17.4580    0.0000 C   0  0
   24.4270  -17.8700    0.0000 C   0  0
   25.1420  -17.4580    0.0000 C   0  0
   25.8560  -17.8700    0.0000 C   0  0
   26.5710  -17.4580    0.0000 C   0  0
   27.2850  -17.8700    0.0000 C   0  0
   28.0000  -17.4580    0.0000 C   0  0
   28.7140  -17.8700    0.0000 C   0  0
   29.4290  -17.4580    0.0000 C   0  0
   30.1430  -17.8700    0.0000 C   0  0
   30.8580  -17.4580    0.0000 C   0  0
   31.5720  -17.8700    0.0000 C   0  0
   31.5720  -18.6950    0.0000 O   0  0
   50.1480  -17.8700    0.0000 C   0  0
   49.4340  -17.4580    0.0000 C   0  0
   48.7190  -17.8700    0.0000 C   0  0
   48.0050  -17.4580    0.0000 C   0  0
   47.2900  -17.8700    0.0000 C   0  0
   46.5760  -17.4580    0.0000 C   0  0
   45.8610  -17.8700    0.0000 C   0  0
   45.1470  -17.4580    0.0000 C   0  0
   44.4320  -17.8700    0.0000 C   0  0
   43.7180  -17.4580    0.0000 C   0  0
   43.0040  -17.8700    0.0000 C   0  0
   42.2890  -17.4580    0.0000 C   0  0
   41.5750  -17.8700    0.0000 C   0  0
   40.8600  -17.4580    0.0000 C   0  0
   40.1460  -17.8700    0.0000 C   0  0
   39.4310  -17.4580    0.0000 C   0  0
   38.7170  -17.8700    0.0000 C   0  0
   38.0020  -17.4580    0.0000 C   0  0
   37.2880  -17.8700    0.0000 C   0  0
   36.5730  -17.4580    0.0000 C   0  0
   35.8590  -17.8700    0.0000 C   0  0
   35.1440  -17.4580    0.0000 C   0  0
   35.1440  -16.6330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:0)
LMGP01010511

> <Source_Id>
HMDB07886
LMGP01010511

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14568

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   34.1930   -7.8320    0.0000 C   0  0
   34.1930   -7.0070    0.0000 C   0  0  1  0  0  0
   33.4780   -6.5940    0.0000 C   0  0
   33.4780   -8.2440    0.0000 O   0  0
   32.7640   -7.0070    0.0000 O   0  0
   34.9070   -6.5940    0.0000 O   0  0
   33.4780   -9.0690    0.0000 P   0  0
   34.3030   -9.0690    0.0000 O   0  0
   32.6530   -9.0690    0.0000 O   0  5
   33.4780   -9.8940    0.0000 O   0  0
   32.7640  -10.3070    0.0000 C   0  0
   32.7640  -11.1320    0.0000 C   0  0
   32.0490  -11.5440    0.0000 N   0  3
   31.6370  -10.8300    0.0000 C   0  0
   32.4620  -12.2590    0.0000 C   0  0
   31.3350  -11.9570    0.0000 C   0  0
   22.7610   -7.0070    0.0000 C   0  0
   23.4760   -6.5940    0.0000 C   0  0
   24.1900   -7.0070    0.0000 C   0  0
   24.9050   -6.5940    0.0000 C   0  0
   25.6190   -7.0070    0.0000 C   0  0
   26.3340   -6.5940    0.0000 C   0  0
   27.0480   -7.0070    0.0000 C   0  0
   27.7620   -6.5940    0.0000 C   0  0
   28.4770   -7.0070    0.0000 C   0  0
   29.1910   -6.5940    0.0000 C   0  0
   29.9060   -7.0070    0.0000 C   0  0
   30.6200   -6.5940    0.0000 C   0  0
   31.3350   -7.0070    0.0000 C   0  0
   32.0490   -6.5940    0.0000 C   0  0
   32.0490   -5.7690    0.0000 O   0  0
   42.0520   -1.6440    0.0000 C   0  0
   42.7660   -2.0570    0.0000 C   0  0
   42.7660   -2.8820    0.0000 C   0  0
   43.4810   -3.2940    0.0000 C   0  0
   43.4810   -4.1190    0.0000 C   0  0
   44.1950   -4.5320    0.0000 C   0  0
   44.1950   -5.3570    0.0000 C   0  0
   44.9100   -5.7690    0.0000 C   0  0
   44.9100   -6.5940    0.0000 C   0  0
   44.1950   -7.0070    0.0000 C   0  0
   43.4810   -6.5940    0.0000 C   0  0
   42.7660   -7.0070    0.0000 C   0  0
   42.0520   -6.5940    0.0000 C   0  0
   41.3370   -7.0070    0.0000 C   0  0
   40.6230   -6.5940    0.0000 C   0  0
   39.9080   -7.0070    0.0000 C   0  0
   39.1940   -6.5940    0.0000 C   0  0
   38.4800   -7.0070    0.0000 C   0  0
   37.7650   -6.5940    0.0000 C   0  0
   37.0510   -7.0070    0.0000 C   0  0
   36.3360   -6.5940    0.0000 C   0  0
   35.6220   -7.0070    0.0000 C   0  0
   35.6220   -7.8320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:1(13Z))

> <Source_Id>
HMDB07887

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14569

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   34.3900   -6.6720    0.0000 C   0  0
   34.3900   -5.8480    0.0000 C   0  0  1  0  0  0
   33.6750   -5.4350    0.0000 C   0  0
   33.6750   -7.0850    0.0000 O   0  0
   32.9600   -5.8480    0.0000 O   0  0
   35.1040   -5.4350    0.0000 O   0  0
   33.6750   -7.9100    0.0000 P   0  0
   34.5000   -7.9100    0.0000 O   0  0
   32.8500   -7.9100    0.0000 O   0  5
   33.6750   -8.7350    0.0000 O   0  0
   32.9600   -9.1480    0.0000 C   0  0
   32.9600   -9.9720    0.0000 C   0  0
   32.2460  -10.3850    0.0000 N   0  3
   31.8340   -9.6700    0.0000 C   0  0
   32.6590  -11.0990    0.0000 C   0  0
   31.5320  -10.7980    0.0000 C   0  0
   22.9580   -5.8480    0.0000 C   0  0
   23.6720   -5.4350    0.0000 C   0  0
   24.3870   -5.8480    0.0000 C   0  0
   25.1010   -5.4350    0.0000 C   0  0
   25.8160   -5.8480    0.0000 C   0  0
   26.5300   -5.4350    0.0000 C   0  0
   27.2450   -5.8480    0.0000 C   0  0
   27.9590   -5.4350    0.0000 C   0  0
   28.6740   -5.8480    0.0000 C   0  0
   29.3880   -5.4350    0.0000 C   0  0
   30.1030   -5.8480    0.0000 C   0  0
   30.8170   -5.4350    0.0000 C   0  0
   31.5320   -5.8480    0.0000 C   0  0
   32.2460   -5.4350    0.0000 C   0  0
   32.2460   -4.6100    0.0000 O   0  0
   42.2490   -2.9600    0.0000 C   0  0
   42.9630   -3.3720    0.0000 C   0  0
   43.6780   -2.9600    0.0000 C   0  0
   44.3920   -3.3720    0.0000 C   0  0
   45.1070   -2.9600    0.0000 C   0  0
   45.8210   -3.3720    0.0000 C   0  0
   45.8210   -4.1980    0.0000 C   0  0
   45.1070   -4.6100    0.0000 C   0  0
   45.1070   -5.4350    0.0000 C   0  0
   44.3920   -5.8480    0.0000 C   0  0
   43.6780   -5.4350    0.0000 C   0  0
   42.9630   -5.8480    0.0000 C   0  0
   42.2490   -5.4350    0.0000 C   0  0
   41.5340   -5.8480    0.0000 C   0  0
   40.8200   -5.4350    0.0000 C   0  0
   40.1050   -5.8480    0.0000 C   0  0
   39.3910   -5.4350    0.0000 C   0  0
   38.6760   -5.8480    0.0000 C   0  0
   37.9620   -5.4350    0.0000 C   0  0
   37.2470   -5.8480    0.0000 C   0  0
   36.5330   -5.4350    0.0000 C   0  0
   35.8180   -5.8480    0.0000 C   0  0
   35.8180   -6.6720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:2(13Z,16Z))

> <Source_Id>
HMDB07888

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14570

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   33.2400   -6.5070    0.0000 C   0  0
   33.2400   -5.6820    0.0000 C   0  0  1  0  0  0
   32.5260   -5.2700    0.0000 C   0  0
   32.5260   -6.9200    0.0000 O   0  0
   31.8110   -5.6820    0.0000 O   0  0
   33.9540   -5.2700    0.0000 O   0  0
   32.5260   -7.7450    0.0000 P   0  0
   33.3510   -7.7450    0.0000 O   0  0
   31.7010   -7.7450    0.0000 O   0  5
   32.5260   -8.5700    0.0000 O   0  0
   31.8110   -8.9820    0.0000 C   0  0
   31.8110   -9.8070    0.0000 C   0  0
   31.0970  -10.2200    0.0000 N   0  3
   30.6840   -9.5050    0.0000 C   0  0
   31.5090  -10.9340    0.0000 C   0  0
   30.3820  -10.6320    0.0000 C   0  0
   21.8080   -5.6820    0.0000 C   0  0
   22.5230   -5.2700    0.0000 C   0  0
   23.2380   -5.6820    0.0000 C   0  0
   23.9520   -5.2700    0.0000 C   0  0
   24.6660   -5.6820    0.0000 C   0  0
   25.3810   -5.2700    0.0000 C   0  0
   26.0950   -5.6820    0.0000 C   0  0
   26.8100   -5.2700    0.0000 C   0  0
   27.5240   -5.6820    0.0000 C   0  0
   28.2390   -5.2700    0.0000 C   0  0
   28.9530   -5.6820    0.0000 C   0  0
   29.6680   -5.2700    0.0000 C   0  0
   30.3820   -5.6820    0.0000 C   0  0
   31.0970   -5.2700    0.0000 C   0  0
   31.0970   -4.4450    0.0000 O   0  0
   38.9560   -4.0320    0.0000 C   0  0
   38.2410   -4.4450    0.0000 C   0  0
   37.5270   -4.0320    0.0000 C   0  0
   37.5270   -3.2070    0.0000 C   0  0
   36.8120   -2.7950    0.0000 C   0  0
   36.8120   -1.9700    0.0000 C   0  0
   37.5270   -1.5570    0.0000 C   0  0
   38.2410   -1.9700    0.0000 C   0  0
   38.9560   -1.5570    0.0000 C   0  0
   39.6700   -1.9700    0.0000 C   0  0
   39.6700   -2.7950    0.0000 C   0  0
   40.3850   -3.2070    0.0000 C   0  0
   40.3850   -4.0320    0.0000 C   0  0
   39.6700   -4.4450    0.0000 C   0  0
   39.6700   -5.2700    0.0000 C   0  0
   38.9560   -5.6820    0.0000 C   0  0
   38.2410   -5.2700    0.0000 C   0  0
   37.5270   -5.6820    0.0000 C   0  0
   36.8120   -5.2700    0.0000 C   0  0
   36.0980   -5.6820    0.0000 C   0  0
   35.3840   -5.2700    0.0000 C   0  0
   34.6690   -5.6820    0.0000 C   0  0
   34.6690   -6.5070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB07889

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14571

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.8810   -8.2060    0.0000 C   0  0
   16.1670   -7.7930    0.0000 C   0  0  1  0  0  0
   15.4520   -8.2060    0.0000 C   0  0
   17.5960   -7.7930    0.0000 O   0  0
   14.7380   -7.7930    0.0000 O   0  0
   16.1670   -6.9680    0.0000 O   0  0
   18.3100   -8.2060    0.0000 P   0  0
   18.7230   -7.4910    0.0000 O   0  0
   17.8980   -8.9200    0.0000 O   0  5
   19.0250   -8.6180    0.0000 O   0  0
   19.7390   -8.2060    0.0000 C   0  0
   20.4540   -8.6180    0.0000 C   0  0
   21.1680   -8.2060    0.0000 N   0  3
   21.5810   -8.9200    0.0000 C   0  0
   21.8830   -7.7930    0.0000 C   0  0
   20.7560   -7.4910    0.0000 C   0  0
    4.7350   -7.7930    0.0000 C   0  0
    5.4500   -8.2060    0.0000 C   0  0
    6.1640   -7.7930    0.0000 C   0  0
    6.8790   -8.2060    0.0000 C   0  0
    7.5930   -7.7930    0.0000 C   0  0
    8.3080   -8.2060    0.0000 C   0  0
    9.0220   -7.7930    0.0000 C   0  0
    9.7370   -8.2060    0.0000 C   0  0
   10.4510   -7.7930    0.0000 C   0  0
   11.1660   -8.2060    0.0000 C   0  0
   11.8800   -7.7930    0.0000 C   0  0
   12.5940   -8.2060    0.0000 C   0  0
   13.3090   -7.7930    0.0000 C   0  0
   14.0230   -8.2060    0.0000 C   0  0
   14.0230   -9.0310    0.0000 O   0  0
   10.4510    0.4570    0.0000 C   0  0
   10.4510   -0.3680    0.0000 C   0  0
   11.1660   -0.7810    0.0000 C   0  0
   11.1660   -1.6060    0.0000 C   0  0
   11.8800   -2.0180    0.0000 C   0  0
   11.8800   -2.8430    0.0000 C   0  0
   11.1660   -3.2560    0.0000 C   0  0
   10.4510   -2.8430    0.0000 C   0  0
    9.7370   -3.2560    0.0000 C   0  0
    9.7370   -4.0810    0.0000 C   0  0
   10.4510   -4.4930    0.0000 C   0  0
   10.4510   -5.3180    0.0000 C   0  0
   11.1660   -5.7310    0.0000 C   0  0
   11.8800   -5.3180    0.0000 C   0  0
   11.8800   -4.4930    0.0000 C   0  0
   12.5940   -4.0810    0.0000 C   0  0
   13.3090   -4.4930    0.0000 C   0  0
   14.0230   -4.0810    0.0000 C   0  0
   14.7380   -4.4930    0.0000 C   0  0
   14.7380   -5.3180    0.0000 C   0  0
   15.4520   -5.7310    0.0000 C   0  0
   15.4520   -6.5560    0.0000 C   0  0
   14.7380   -6.9680    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB07890

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14572

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   33.2380   -7.0510    0.0000 C   0  0
   33.2380   -6.2260    0.0000 C   0  0  1  0  0  0
   32.5230   -5.8140    0.0000 C   0  0
   32.5230   -7.4640    0.0000 O   0  0
   31.8090   -6.2260    0.0000 O   0  0
   33.9520   -5.8140    0.0000 O   0  0
   32.5230   -8.2880    0.0000 P   0  0
   33.3480   -8.2880    0.0000 O   0  0
   31.6980   -8.2880    0.0000 O   0  5
   32.5230   -9.1140    0.0000 O   0  0
   31.8090   -9.5260    0.0000 C   0  0
   31.8090  -10.3510    0.0000 C   0  0
   31.0940  -10.7640    0.0000 N   0  3
   30.6820  -10.0490    0.0000 C   0  0
   31.5070  -11.4780    0.0000 C   0  0
   30.3800  -11.1760    0.0000 C   0  0
   21.8060   -6.2260    0.0000 C   0  0
   22.5210   -5.8140    0.0000 C   0  0
   23.2350   -6.2260    0.0000 C   0  0
   23.9500   -5.8140    0.0000 C   0  0
   24.6640   -6.2260    0.0000 C   0  0
   25.3790   -5.8140    0.0000 C   0  0
   26.0930   -6.2260    0.0000 C   0  0
   26.8080   -5.8140    0.0000 C   0  0
   27.5220   -6.2260    0.0000 C   0  0
   28.2370   -5.8140    0.0000 C   0  0
   28.9510   -6.2260    0.0000 C   0  0
   29.6660   -5.8140    0.0000 C   0  0
   30.3800   -6.2260    0.0000 C   0  0
   31.0940   -5.8140    0.0000 C   0  0
   31.0940   -4.9880    0.0000 O   0  0
   37.5250   -4.5760    0.0000 C   0  0
   36.8100   -4.9880    0.0000 C   0  0
   36.0960   -4.5760    0.0000 C   0  0
   36.0960   -3.7510    0.0000 C   0  0
   36.8100   -3.3380    0.0000 C   0  0
   36.8100   -2.5140    0.0000 C   0  0
   37.5250   -2.1010    0.0000 C   0  0
   38.2390   -2.5140    0.0000 C   0  0
   38.9540   -2.1010    0.0000 C   0  0
   39.6680   -2.5140    0.0000 C   0  0
   39.6680   -3.3380    0.0000 C   0  0
   40.3830   -3.7510    0.0000 C   0  0
   40.3830   -4.5760    0.0000 C   0  0
   39.6680   -4.9880    0.0000 C   0  0
   39.6680   -5.8140    0.0000 C   0  0
   38.9540   -6.2260    0.0000 C   0  0
   38.2390   -5.8140    0.0000 C   0  0
   37.5250   -6.2260    0.0000 C   0  0
   36.8100   -5.8140    0.0000 C   0  0
   36.0960   -6.2260    0.0000 C   0  0
   35.3810   -5.8140    0.0000 C   0  0
   34.6670   -6.2260    0.0000 C   0  0
   34.6670   -7.0510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB07891

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14573

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.7960  -10.2080    0.0000 C   0  0
   16.0810   -9.7960    0.0000 C   0  0  1  0  0  0
   15.3670  -10.2080    0.0000 C   0  0
   17.5100   -9.7960    0.0000 O   0  0
   14.6520   -9.7960    0.0000 O   0  0
   16.0810   -8.9710    0.0000 O   0  0
   18.2240  -10.2080    0.0000 P   0  0
   18.6370   -9.4940    0.0000 O   0  0
   17.8120  -10.9230    0.0000 O   0  5
   18.9390  -10.6210    0.0000 O   0  0
   19.6540  -10.2080    0.0000 C   0  0
   20.3680  -10.6210    0.0000 C   0  0
   21.0820  -10.2080    0.0000 N   0  3
   21.4950  -10.9230    0.0000 C   0  0
   21.7970   -9.7960    0.0000 C   0  0
   20.6700   -9.4940    0.0000 C   0  0
    4.6500   -9.7960    0.0000 C   0  0
    5.3640  -10.2080    0.0000 C   0  0
    6.0780   -9.7960    0.0000 C   0  0
    6.7930  -10.2080    0.0000 C   0  0
    7.5080   -9.7960    0.0000 C   0  0
    8.2220  -10.2080    0.0000 C   0  0
    8.9360   -9.7960    0.0000 C   0  0
    9.6510  -10.2080    0.0000 C   0  0
   10.3650   -9.7960    0.0000 C   0  0
   11.0800  -10.2080    0.0000 C   0  0
   11.7940   -9.7960    0.0000 C   0  0
   12.5090  -10.2080    0.0000 C   0  0
   13.2230   -9.7960    0.0000 C   0  0
   13.9380  -10.2080    0.0000 C   0  0
   13.9380  -11.0330    0.0000 O   0  0
   11.7940   -1.5460    0.0000 C   0  0
   11.7940   -2.3710    0.0000 C   0  0
   12.5090   -2.7830    0.0000 C   0  0
   12.5090   -3.6080    0.0000 C   0  0
   11.7940   -4.0210    0.0000 C   0  0
   11.7940   -4.8460    0.0000 C   0  0
   11.0800   -5.2580    0.0000 C   0  0
   10.3650   -4.8460    0.0000 C   0  0
    9.6510   -5.2580    0.0000 C   0  0
    9.6510   -6.0830    0.0000 C   0  0
   10.3650   -6.4960    0.0000 C   0  0
   10.3650   -7.3210    0.0000 C   0  0
   11.0800   -7.7330    0.0000 C   0  0
   11.7940   -7.3210    0.0000 C   0  0
   11.7940   -6.4960    0.0000 C   0  0
   12.5090   -6.0830    0.0000 C   0  0
   13.2230   -6.4960    0.0000 C   0  0
   13.9380   -6.0830    0.0000 C   0  0
   14.6520   -6.4960    0.0000 C   0  0
   14.6520   -7.3210    0.0000 C   0  0
   15.3670   -7.7330    0.0000 C   0  0
   15.3670   -8.5580    0.0000 C   0  0
   14.6520   -8.9710    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010512

> <Source_Id>
HMDB07892
LMGP01010512

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14574

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   34.8120  -18.3040    0.0000 C   0  0
   34.8120  -19.1300    0.0000 C   0  0  1  0  0  0
   34.0970  -19.5420    0.0000 C   0  0
   35.5260  -17.8920    0.0000 O   0  0
   33.3830  -19.1300    0.0000 O   0  0
   35.5260  -19.5420    0.0000 O   0  0
   35.5260  -17.0670    0.0000 P   0  0
   34.7010  -17.0670    0.0000 O   0  0
   36.3510  -17.0670    0.0000 O   0  5
   35.5260  -16.2420    0.0000 O   0  0
   36.2410  -15.8300    0.0000 C   0  0
   36.2410  -15.0040    0.0000 C   0  0
   36.9550  -14.5920    0.0000 N   0  3
   37.3680  -15.3060    0.0000 C   0  0
   36.5430  -13.8780    0.0000 C   0  0
   37.6700  -14.1800    0.0000 C   0  0
   23.3800  -19.1300    0.0000 C   0  0
   24.0950  -19.5420    0.0000 C   0  0
   24.8090  -19.1300    0.0000 C   0  0
   25.5240  -19.5420    0.0000 C   0  0
   26.2380  -19.1300    0.0000 C   0  0
   26.9530  -19.5420    0.0000 C   0  0
   27.6670  -19.1300    0.0000 C   0  0
   28.3820  -19.5420    0.0000 C   0  0
   29.0960  -19.1300    0.0000 C   0  0
   29.8110  -19.5420    0.0000 C   0  0
   30.5250  -19.1300    0.0000 C   0  0
   31.2400  -19.5420    0.0000 C   0  0
   31.9540  -19.1300    0.0000 C   0  0
   32.6680  -19.5420    0.0000 C   0  0
   32.6680  -20.3670    0.0000 O   0  0
   52.6740  -19.5420    0.0000 C   0  0
   51.9590  -19.1300    0.0000 C   0  0
   51.2450  -19.5420    0.0000 C   0  0
   50.5300  -19.1300    0.0000 C   0  0
   49.8160  -19.5420    0.0000 C   0  0
   49.1010  -19.1300    0.0000 C   0  0
   48.3870  -19.5420    0.0000 C   0  0
   47.6720  -19.1300    0.0000 C   0  0
   46.9580  -19.5420    0.0000 C   0  0
   46.2430  -19.1300    0.0000 C   0  0
   45.5290  -19.5420    0.0000 C   0  0
   44.8140  -19.1300    0.0000 C   0  0
   44.1000  -19.5420    0.0000 C   0  0
   43.3860  -19.1300    0.0000 C   0  0
   42.6710  -19.5420    0.0000 C   0  0
   41.9570  -19.1300    0.0000 C   0  0
   41.2420  -19.5420    0.0000 C   0  0
   40.5280  -19.1300    0.0000 C   0  0
   39.8130  -19.5420    0.0000 C   0  0
   39.0990  -19.1300    0.0000 C   0  0
   38.3840  -19.5420    0.0000 C   0  0
   37.6700  -19.1300    0.0000 C   0  0
   36.9550  -19.5420    0.0000 C   0  0
   36.2410  -19.1300    0.0000 C   0  0
   36.2410  -18.3040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/24:0)
LMGP01010515

> <Source_Id>
HMDB07893
LMGP01010515

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14575

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   34.6590   -6.4270    0.0000 C   0  0
   34.6590   -5.6020    0.0000 C   0  0  1  0  0  0
   33.9440   -5.1890    0.0000 C   0  0
   33.9440   -6.8390    0.0000 O   0  0
   33.2300   -5.6020    0.0000 O   0  0
   35.3730   -5.1890    0.0000 O   0  0
   33.9440   -7.6640    0.0000 P   0  0
   34.7700   -7.6640    0.0000 O   0  0
   33.1200   -7.6640    0.0000 O   0  5
   33.9440   -8.4890    0.0000 O   0  0
   33.2300   -8.9020    0.0000 C   0  0
   33.2300   -9.7270    0.0000 C   0  0
   32.5160  -10.1390    0.0000 N   0  3
   32.1030   -9.4250    0.0000 C   0  0
   32.9280  -10.8540    0.0000 C   0  0
   31.8010  -10.5520    0.0000 C   0  0
   23.2270   -5.6020    0.0000 C   0  0
   23.9420   -5.1890    0.0000 C   0  0
   24.6560   -5.6020    0.0000 C   0  0
   25.3710   -5.1890    0.0000 C   0  0
   26.0850   -5.6020    0.0000 C   0  0
   26.8000   -5.1890    0.0000 C   0  0
   27.5140   -5.6020    0.0000 C   0  0
   28.2290   -5.1890    0.0000 C   0  0
   28.9430   -5.6020    0.0000 C   0  0
   29.6580   -5.1890    0.0000 C   0  0
   30.3720   -5.6020    0.0000 C   0  0
   31.0870   -5.1890    0.0000 C   0  0
   31.8010   -5.6020    0.0000 C   0  0
   32.5160   -5.1890    0.0000 C   0  0
   32.5160   -4.3640    0.0000 O   0  0
   43.9470   -0.2390    0.0000 C   0  0
   44.6620   -0.6520    0.0000 C   0  0
   44.6620   -1.4770    0.0000 C   0  0
   45.3760   -1.8890    0.0000 C   0  0
   45.3760   -2.7140    0.0000 C   0  0
   46.0900   -3.1270    0.0000 C   0  0
   46.0900   -3.9520    0.0000 C   0  0
   46.8050   -4.3640    0.0000 C   0  0
   46.8050   -5.1890    0.0000 C   0  0
   46.0900   -5.6020    0.0000 C   0  0
   45.3760   -5.1890    0.0000 C   0  0
   44.6620   -5.6020    0.0000 C   0  0
   43.9470   -5.1890    0.0000 C   0  0
   43.2330   -5.6020    0.0000 C   0  0
   42.5180   -5.1890    0.0000 C   0  0
   41.8040   -5.6020    0.0000 C   0  0
   41.0890   -5.1890    0.0000 C   0  0
   40.3750   -5.6020    0.0000 C   0  0
   39.6600   -5.1890    0.0000 C   0  0
   38.9460   -5.6020    0.0000 C   0  0
   38.2310   -5.1890    0.0000 C   0  0
   37.5170   -5.6020    0.0000 C   0  0
   36.8020   -5.1890    0.0000 C   0  0
   36.0880   -5.6020    0.0000 C   0  0
   36.0880   -6.4270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/24:1(15Z))
LMGP01010516

> <Source_Id>
HMDB07894
LMGP01010516

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14576

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   14.5850   -8.1730    0.0000 C   0  0
   13.8700   -7.7610    0.0000 C   0  0
   13.1560   -8.1730    0.0000 C   0  0
   15.2990   -7.7610    0.0000 O   0  0
   12.4410   -7.7610    0.0000 O   0  0
   13.8700   -6.9360    0.0000 O   0  0
   16.0140   -8.1730    0.0000 P   0  0
   16.4260   -7.4590    0.0000 O   0  0
   15.6010   -8.8880    0.0000 O   0  5
   16.7280   -8.5860    0.0000 O   0  0
   17.4430   -8.1730    0.0000 C   0  0
   18.1570   -8.5860    0.0000 C   0  0
   18.8720   -8.1730    0.0000 N   0  3
   19.2840   -8.8880    0.0000 C   0  0
   19.5860   -7.7610    0.0000 C   0  0
   18.4590   -7.4590    0.0000 C   0  0
    2.4390   -7.7610    0.0000 C   0  0
    3.1530   -8.1730    0.0000 C   0  0
    3.8680   -7.7610    0.0000 C   0  0
    4.5820   -8.1730    0.0000 C   0  0
    5.2970   -7.7610    0.0000 C   0  0
    6.0110   -8.1730    0.0000 C   0  0
    6.7260   -7.7610    0.0000 C   0  0
    7.4400   -8.1730    0.0000 C   0  0
    8.1550   -7.7610    0.0000 C   0  0
    8.8690   -8.1730    0.0000 C   0  0
    9.5840   -7.7610    0.0000 C   0  0
   10.2980   -8.1730    0.0000 C   0  0
   11.0120   -7.7610    0.0000 C   0  0
   11.7270   -8.1730    0.0000 C   0  0
   11.7270   -8.9980    0.0000 O   0  0
   13.1560   -6.5230    0.0000 C   0  0
   13.1560   -5.6980    0.0000 C   0  0
   13.8700   -5.2860    0.0000 C   0  0
   14.5850   -5.6980    0.0000 C   0  0
   15.2990   -5.2860    0.0000 C   0  0
   16.0140   -5.6980    0.0000 C   0  0
   16.7280   -5.2860    0.0000 C   0  0
   17.4430   -5.6980    0.0000 C   0  0
   18.1570   -5.2860    0.0000 C   0  0
   18.8720   -5.6980    0.0000 C   0  0
   19.5860   -5.2860    0.0000 C   0  0
   20.3000   -5.6980    0.0000 C   0  0
   21.0150   -5.2860    0.0000 C   0  0
   21.7300   -5.6980    0.0000 C   0  0
   22.4440   -5.2860    0.0000 C   0  0
   23.1580   -5.6980    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/dm16:0)

> <Source_Id>
HMDB07895

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14577

> <Molecular_Formula>
C38H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.535941

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.2760   -5.9920    0.0000 C   0  0
   13.5610   -5.5800    0.0000 C   0  0
   12.8470   -5.9920    0.0000 C   0  0
   14.9900   -5.5800    0.0000 O   0  0
   12.1320   -5.5800    0.0000 O   0  0
   13.5610   -4.7550    0.0000 O   0  0
   15.7040   -5.9920    0.0000 P   0  0
   16.1170   -5.2780    0.0000 O   0  0
   15.2920   -6.7070    0.0000 O   0  5
   16.4190   -6.4050    0.0000 O   0  0
   17.1330   -5.9920    0.0000 C   0  0
   17.8480   -6.4050    0.0000 C   0  0
   18.5620   -5.9920    0.0000 N   0  3
   18.9750   -6.7070    0.0000 C   0  0
   19.2770   -5.5800    0.0000 C   0  0
   18.1500   -5.2780    0.0000 C   0  0
    2.1300   -5.5800    0.0000 C   0  0
    2.8440   -5.9920    0.0000 C   0  0
    3.5580   -5.5800    0.0000 C   0  0
    4.2730   -5.9920    0.0000 C   0  0
    4.9870   -5.5800    0.0000 C   0  0
    5.7020   -5.9920    0.0000 C   0  0
    6.4160   -5.5800    0.0000 C   0  0
    7.1310   -5.9920    0.0000 C   0  0
    7.8450   -5.5800    0.0000 C   0  0
    8.5600   -5.9920    0.0000 C   0  0
    9.2740   -5.5800    0.0000 C   0  0
    9.9890   -5.9920    0.0000 C   0  0
   10.7030   -5.5800    0.0000 C   0  0
   11.4180   -5.9920    0.0000 C   0  0
   11.4180   -6.8170    0.0000 O   0  0
   12.8470   -4.3420    0.0000 C   0  0
   12.8470   -3.5170    0.0000 C   0  0
   13.5610   -3.1050    0.0000 C   0  0
   14.2760   -3.5170    0.0000 C   0  0
   14.9900   -3.1050    0.0000 C   0  0
   15.7040   -3.5170    0.0000 C   0  0
   16.4190   -3.1050    0.0000 C   0  0
   17.1330   -3.5170    0.0000 C   0  0
   17.8480   -3.1050    0.0000 C   0  0
   18.5620   -3.5170    0.0000 C   0  0
   19.2770   -3.1050    0.0000 C   0  0
   19.9910   -3.5170    0.0000 C   0  0
   20.7060   -3.1050    0.0000 C   0  0
   21.4200   -3.5170    0.0000 C   0  0
   22.1350   -3.1050    0.0000 C   0  0
   22.8490   -3.5170    0.0000 C   0  0
   23.5640   -3.1050    0.0000 C   0  0
   24.2780   -3.5170    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/dm18:0)

> <Source_Id>
HMDB07896

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14578

> <Molecular_Formula>
C40H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.567241

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.4060   -7.2220    0.0000 C   0  0
   13.6910   -6.8100    0.0000 C   0  0
   12.9770   -7.2220    0.0000 C   0  0
   15.1200   -6.8100    0.0000 O   0  0
   12.2620   -6.8100    0.0000 O   0  0
   13.6910   -5.9850    0.0000 O   0  0
   15.8350   -7.2220    0.0000 P   0  0
   16.2470   -6.5080    0.0000 O   0  0
   15.4220   -7.9370    0.0000 O   0  5
   16.5490   -7.6350    0.0000 O   0  0
   17.2640   -7.2220    0.0000 C   0  0
   17.9780   -7.6350    0.0000 C   0  0
   18.6930   -7.2220    0.0000 N   0  3
   19.1050   -7.9370    0.0000 C   0  0
   19.4070   -6.8100    0.0000 C   0  0
   18.2800   -6.5080    0.0000 C   0  0
    2.2600   -6.8100    0.0000 C   0  0
    2.9740   -7.2220    0.0000 C   0  0
    3.6890   -6.8100    0.0000 C   0  0
    4.4030   -7.2220    0.0000 C   0  0
    5.1180   -6.8100    0.0000 C   0  0
    5.8320   -7.2220    0.0000 C   0  0
    6.5470   -6.8100    0.0000 C   0  0
    7.2610   -7.2220    0.0000 C   0  0
    7.9760   -6.8100    0.0000 C   0  0
    8.6900   -7.2220    0.0000 C   0  0
    9.4040   -6.8100    0.0000 C   0  0
   10.1190   -7.2220    0.0000 C   0  0
   10.8330   -6.8100    0.0000 C   0  0
   11.5480   -7.2220    0.0000 C   0  0
   11.5480   -8.0470    0.0000 O   0  0
   12.9770   -5.5720    0.0000 C   0  0
   12.9770   -4.7480    0.0000 C   0  0
   13.6910   -4.3350    0.0000 C   0  0
   13.6910   -3.5100    0.0000 C   0  0
   14.4060   -3.0980    0.0000 C   0  0
   14.4060   -2.2720    0.0000 C   0  0
   15.1200   -1.8600    0.0000 C   0  0
   15.1200   -1.0350    0.0000 C   0  0
   15.8350   -0.6220    0.0000 C   0  0
   15.8350    0.2020    0.0000 C   0  0
   16.5490    0.6150    0.0000 C   0  0
   17.2640    0.2020    0.0000 C   0  0
   17.2640   -0.6220    0.0000 C   0  0
   16.5490   -1.0350    0.0000 C   0  0
   16.5490   -1.8600    0.0000 C   0  0
   15.8350   -2.2720    0.0000 C   0  0
   15.8350   -3.0980    0.0000 C   0  0
   15.1200   -3.5100    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/dm18:1(11Z))

> <Source_Id>
HMDB07897

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14579

> <Molecular_Formula>
C40H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.551591

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.5140   -8.1570    0.0000 C   0  0
   13.7990   -7.7450    0.0000 C   0  0
   13.0850   -8.1570    0.0000 C   0  0
   15.2280   -7.7450    0.0000 O   0  0
   12.3700   -7.7450    0.0000 O   0  0
   13.7990   -6.9200    0.0000 O   0  0
   15.9430   -8.1570    0.0000 P   0  0
   16.3550   -7.4430    0.0000 O   0  0
   15.5300   -8.8720    0.0000 O   0  5
   16.6570   -8.5700    0.0000 O   0  0
   17.3720   -8.1570    0.0000 C   0  0
   18.0860   -8.5700    0.0000 C   0  0
   18.8010   -8.1570    0.0000 N   0  3
   19.2130   -8.8720    0.0000 C   0  0
   19.5150   -7.7450    0.0000 C   0  0
   18.3880   -7.4430    0.0000 C   0  0
    2.3680   -7.7450    0.0000 C   0  0
    3.0820   -8.1570    0.0000 C   0  0
    3.7970   -7.7450    0.0000 C   0  0
    4.5110   -8.1570    0.0000 C   0  0
    5.2260   -7.7450    0.0000 C   0  0
    5.9400   -8.1570    0.0000 C   0  0
    6.6550   -7.7450    0.0000 C   0  0
    7.3690   -8.1570    0.0000 C   0  0
    8.0840   -7.7450    0.0000 C   0  0
    8.7980   -8.1570    0.0000 C   0  0
    9.5130   -7.7450    0.0000 C   0  0
   10.2270   -8.1570    0.0000 C   0  0
   10.9420   -7.7450    0.0000 C   0  0
   11.6560   -8.1570    0.0000 C   0  0
   11.6560   -8.9820    0.0000 O   0  0
   13.0850   -6.5070    0.0000 C   0  0
   13.0850   -5.6820    0.0000 C   0  0
   13.7990   -5.2700    0.0000 C   0  0
   13.7990   -4.4450    0.0000 C   0  0
   14.5140   -4.0320    0.0000 C   0  0
   14.5140   -3.2070    0.0000 C   0  0
   15.2280   -2.7950    0.0000 C   0  0
   15.2280   -1.9700    0.0000 C   0  0
   15.9430   -1.5570    0.0000 C   0  0
   16.6570   -1.9700    0.0000 C   0  0
   16.6570   -2.7950    0.0000 C   0  0
   15.9430   -3.2070    0.0000 C   0  0
   15.9430   -4.0320    0.0000 C   0  0
   15.2280   -4.4450    0.0000 C   0  0
   15.2280   -5.2700    0.0000 C   0  0
   14.5140   -5.6820    0.0000 C   0  0
   14.5140   -6.5070    0.0000 C   0  0
   15.2280   -6.9200    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:0/dm18:1(9Z))

> <Source_Id>
HMDB07898

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
14580

> <Molecular_Formula>
C40H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.551591

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   29.4760  -15.9140    0.0000 C   0  0
   29.4760  -16.7390    0.0000 C   0  0  1  0  0  0
   28.7610  -17.1510    0.0000 C   0  0
   30.1900  -15.5010    0.0000 O   0  0
   28.0470  -16.7390    0.0000 O   0  0
   30.1900  -17.1510    0.0000 O   0  0
   30.1900  -14.6760    0.0000 P   0  0
   29.3650  -14.6760    0.0000 O   0  0
   31.0150  -14.6760    0.0000 O   0  5
   30.1900  -13.8510    0.0000 O   0  0
   30.9050  -13.4390    0.0000 C   0  0
   30.9050  -12.6140    0.0000 C   0  0
   31.6190  -12.2010    0.0000 N   0  3
   32.0320  -12.9160    0.0000 C   0  0
   31.2070  -11.4870    0.0000 C   0  0
   32.3340  -11.7890    0.0000 C   0  0
   24.4740  -17.9760    0.0000 C   0  0
   23.7600  -18.3890    0.0000 C   0  0
   23.0450  -17.9760    0.0000 C   0  0
   22.3310  -18.3890    0.0000 C   0  0
   21.6160  -17.9760    0.0000 C   0  0
   21.6160  -17.1510    0.0000 C   0  0
   22.3310  -16.7390    0.0000 C   0  0
   23.0450  -17.1510    0.0000 C   0  0
   23.7600  -16.7390    0.0000 C   0  0
   24.4740  -17.1510    0.0000 C   0  0
   25.1890  -16.7390    0.0000 C   0  0
   25.9030  -17.1510    0.0000 C   0  0
   26.6180  -16.7390    0.0000 C   0  0
   27.3320  -17.1510    0.0000 C   0  0
   27.3320  -17.9760    0.0000 O   0  0
   40.1930  -17.1510    0.0000 C   0  0
   39.4780  -16.7390    0.0000 C   0  0
   38.7640  -17.1510    0.0000 C   0  0
   38.0490  -16.7390    0.0000 C   0  0
   37.3350  -17.1510    0.0000 C   0  0
   36.6200  -16.7390    0.0000 C   0  0
   35.9060  -17.1510    0.0000 C   0  0
   35.1910  -16.7390    0.0000 C   0  0
   34.4770  -17.1510    0.0000 C   0  0
   33.7620  -16.7390    0.0000 C   0  0
   33.0480  -17.1510    0.0000 C   0  0
   32.3340  -16.7390    0.0000 C   0  0
   31.6190  -17.1510    0.0000 C   0  0
   30.9050  -16.7390    0.0000 C   0  0
   30.9050  -15.9140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/14:0)

> <Source_Id>
HMDB07899

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14581

> <Molecular_Formula>
C36H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   25.2420   -6.2320    0.0000 C   0  0
   25.2420   -5.4070    0.0000 C   0  0  1  0  0  0
   24.5280   -4.9950    0.0000 C   0  0
   24.5280   -6.6450    0.0000 O   0  0
   23.8140   -5.4070    0.0000 O   0  0
   25.9570   -4.9950    0.0000 O   0  0
   24.5280   -7.4700    0.0000 P   0  0
   25.3530   -7.4700    0.0000 O   0  0
   23.7030   -7.4700    0.0000 O   0  5
   24.5280   -8.2950    0.0000 O   0  0
   23.8140   -8.7070    0.0000 C   0  0
   23.8140   -9.5320    0.0000 C   0  0
   23.0990   -9.9450    0.0000 N   0  3
   22.6860   -9.2300    0.0000 C   0  0
   23.5120  -10.6590    0.0000 C   0  0
   22.3840  -10.3570    0.0000 C   0  0
   18.0980   -7.8820    0.0000 C   0  0
   17.3830   -7.4700    0.0000 C   0  0
   17.3830   -6.6450    0.0000 C   0  0
   16.6690   -6.2320    0.0000 C   0  0
   16.6690   -5.4070    0.0000 C   0  0
   17.3830   -4.9950    0.0000 C   0  0
   18.0980   -5.4070    0.0000 C   0  0
   18.8120   -4.9950    0.0000 C   0  0
   19.5270   -5.4070    0.0000 C   0  0
   20.2410   -4.9950    0.0000 C   0  0
   20.9560   -5.4070    0.0000 C   0  0
   21.6700   -4.9950    0.0000 C   0  0
   22.3840   -5.4070    0.0000 C   0  0
   23.0990   -4.9950    0.0000 C   0  0
   23.0990   -4.1700    0.0000 O   0  0
   31.6730   -2.5200    0.0000 C   0  0
   32.3870   -2.9320    0.0000 C   0  0
   32.3870   -3.7570    0.0000 C   0  0
   33.1020   -4.1700    0.0000 C   0  0
   33.1020   -4.9950    0.0000 C   0  0
   32.3870   -5.4070    0.0000 C   0  0
   31.6730   -4.9950    0.0000 C   0  0
   30.9580   -5.4070    0.0000 C   0  0
   30.2440   -4.9950    0.0000 C   0  0
   29.5290   -5.4070    0.0000 C   0  0
   28.8150   -4.9950    0.0000 C   0  0
   28.1000   -5.4070    0.0000 C   0  0
   27.3860   -4.9950    0.0000 C   0  0
   26.6710   -5.4070    0.0000 C   0  0
   26.6710   -6.2320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/14:1(9Z))
LMGP01010523

> <Source_Id>
HMDB07900
LMGP01010523

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14582

> <Molecular_Formula>
C36H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   26.5290   -9.6760    0.0000 C   0  0
   26.5290   -8.8510    0.0000 C   0  0  1  0  0  0
   25.8150   -8.4390    0.0000 C   0  0
   25.8150  -10.0890    0.0000 O   0  0
   25.1000   -8.8510    0.0000 O   0  0
   27.2440   -8.4390    0.0000 O   0  0
   25.8150  -10.9140    0.0000 P   0  0
   26.6400  -10.9140    0.0000 O   0  0
   24.9900  -10.9140    0.0000 O   0  5
   25.8150  -11.7390    0.0000 O   0  0
   25.1000  -12.1510    0.0000 C   0  0
   25.1000  -12.9760    0.0000 C   0  0
   24.3860  -13.3890    0.0000 N   0  3
   23.9730  -12.6740    0.0000 C   0  0
   24.7980  -14.1030    0.0000 C   0  0
   23.6710  -13.8010    0.0000 C   0  0
   19.3840  -11.3260    0.0000 C   0  0
   18.6700  -10.9140    0.0000 C   0  0
   18.6700  -10.0890    0.0000 C   0  0
   17.9550   -9.6760    0.0000 C   0  0
   17.9550   -8.8510    0.0000 C   0  0
   18.6700   -8.4390    0.0000 C   0  0
   19.3840   -8.8510    0.0000 C   0  0
   20.0990   -8.4390    0.0000 C   0  0
   20.8130   -8.8510    0.0000 C   0  0
   21.5280   -8.4390    0.0000 C   0  0
   22.2420   -8.8510    0.0000 C   0  0
   22.9570   -8.4390    0.0000 C   0  0
   23.6710   -8.8510    0.0000 C   0  0
   24.3860   -8.4390    0.0000 C   0  0
   24.3860   -7.6140    0.0000 O   0  0
   37.9610   -8.8510    0.0000 C   0  0
   37.2460   -8.4390    0.0000 C   0  0
   36.5320   -8.8510    0.0000 C   0  0
   35.8170   -8.4390    0.0000 C   0  0
   35.1030   -8.8510    0.0000 C   0  0
   34.3880   -8.4390    0.0000 C   0  0
   33.6740   -8.8510    0.0000 C   0  0
   32.9590   -8.4390    0.0000 C   0  0
   32.2450   -8.8510    0.0000 C   0  0
   31.5300   -8.4390    0.0000 C   0  0
   30.8160   -8.8510    0.0000 C   0  0
   30.1010   -8.4390    0.0000 C   0  0
   29.3870   -8.8510    0.0000 C   0  0
   28.6720   -8.4390    0.0000 C   0  0
   27.9580   -8.8510    0.0000 C   0  0
   27.9580   -9.6760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/15:0)

> <Source_Id>
HMDB07901

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14583

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   29.0080  -10.3800    0.0000 C   0  0
   29.0080  -11.2050    0.0000 C   0  0  1  0  0  0
   28.2930  -11.6180    0.0000 C   0  0
   29.7220   -9.9680    0.0000 O   0  0
   27.5780  -11.2050    0.0000 O   0  0
   29.7220  -11.6180    0.0000 O   0  0
   29.7220   -9.1430    0.0000 P   0  0
   28.8970   -9.1430    0.0000 O   0  0
   30.5470   -9.1430    0.0000 O   0  5
   29.7220   -8.3180    0.0000 O   0  0
   30.4360   -7.9050    0.0000 C   0  0
   30.4360   -7.0800    0.0000 C   0  0
   31.1510   -6.6680    0.0000 N   0  3
   31.5630   -7.3820    0.0000 C   0  0
   30.7380   -5.9530    0.0000 C   0  0
   31.8650   -6.2550    0.0000 C   0  0
   24.0060  -12.4430    0.0000 C   0  0
   23.2920  -12.8550    0.0000 C   0  0
   22.5770  -12.4430    0.0000 C   0  0
   21.8630  -12.8550    0.0000 C   0  0
   21.1480  -12.4430    0.0000 C   0  0
   21.1480  -11.6180    0.0000 C   0  0
   21.8630  -11.2050    0.0000 C   0  0
   22.5770  -11.6180    0.0000 C   0  0
   23.2920  -11.2050    0.0000 C   0  0
   24.0060  -11.6180    0.0000 C   0  0
   24.7210  -11.2050    0.0000 C   0  0
   25.4350  -11.6180    0.0000 C   0  0
   26.1500  -11.2050    0.0000 C   0  0
   26.8640  -11.6180    0.0000 C   0  0
   26.8640  -12.4430    0.0000 O   0  0
   41.1540  -11.6180    0.0000 C   0  0
   40.4390  -11.2050    0.0000 C   0  0
   39.7240  -11.6180    0.0000 C   0  0
   39.0100  -11.2050    0.0000 C   0  0
   38.2960  -11.6180    0.0000 C   0  0
   37.5810  -11.2050    0.0000 C   0  0
   36.8670  -11.6180    0.0000 C   0  0
   36.1520  -11.2050    0.0000 C   0  0
   35.4380  -11.6180    0.0000 C   0  0
   34.7230  -11.2050    0.0000 C   0  0
   34.0090  -11.6180    0.0000 C   0  0
   33.2940  -11.2050    0.0000 C   0  0
   32.5800  -11.6180    0.0000 C   0  0
   31.8650  -11.2050    0.0000 C   0  0
   31.1510  -11.6180    0.0000 C   0  0
   30.4360  -11.2050    0.0000 C   0  0
   30.4360  -10.3800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/16:0)

> <Source_Id>
HMDB07902

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14584

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   25.8110   -6.6500    0.0000 C   0  0
   25.8110   -5.8250    0.0000 C   0  0  1  0  0  0
   25.0960   -5.4130    0.0000 C   0  0
   25.0960   -7.0630    0.0000 O   0  0
   24.3820   -5.8250    0.0000 O   0  0
   26.5250   -5.4130    0.0000 O   0  0
   25.0960   -7.8880    0.0000 P   0  0
   25.9220   -7.8880    0.0000 O   0  0
   24.2720   -7.8880    0.0000 O   0  5
   25.0960   -8.7130    0.0000 O   0  0
   24.3820   -9.1250    0.0000 C   0  0
   24.3820   -9.9500    0.0000 C   0  0
   23.6680  -10.3630    0.0000 N   0  3
   23.2550   -9.6480    0.0000 C   0  0
   24.0800  -11.0770    0.0000 C   0  0
   22.9530  -10.7750    0.0000 C   0  0
   18.6660   -8.3000    0.0000 C   0  0
   17.9520   -7.8880    0.0000 C   0  0
   17.9520   -7.0630    0.0000 C   0  0
   17.2370   -6.6500    0.0000 C   0  0
   17.2370   -5.8250    0.0000 C   0  0
   17.9520   -5.4130    0.0000 C   0  0
   18.6660   -5.8250    0.0000 C   0  0
   19.3810   -5.4130    0.0000 C   0  0
   20.0950   -5.8250    0.0000 C   0  0
   20.8100   -5.4130    0.0000 C   0  0
   21.5240   -5.8250    0.0000 C   0  0
   22.2390   -5.4130    0.0000 C   0  0
   22.9530   -5.8250    0.0000 C   0  0
   23.6680   -5.4130    0.0000 C   0  0
   23.6680   -4.5880    0.0000 O   0  0
   31.5270   -1.7000    0.0000 C   0  0
   32.2410   -2.1130    0.0000 C   0  0
   32.2410   -2.9380    0.0000 C   0  0
   32.9560   -3.3500    0.0000 C   0  0
   32.9560   -4.1750    0.0000 C   0  0
   33.6700   -4.5880    0.0000 C   0  0
   33.6700   -5.4130    0.0000 C   0  0
   32.9560   -5.8250    0.0000 C   0  0
   32.2410   -5.4130    0.0000 C   0  0
   31.5270   -5.8250    0.0000 C   0  0
   30.8120   -5.4130    0.0000 C   0  0
   30.0980   -5.8250    0.0000 C   0  0
   29.3830   -5.4130    0.0000 C   0  0
   28.6690   -5.8250    0.0000 C   0  0
   27.9540   -5.4130    0.0000 C   0  0
   27.2400   -5.8250    0.0000 C   0  0
   27.2400   -6.6500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB07903

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14585

> <Molecular_Formula>
C38H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.6630  -11.9930    0.0000 C   0  0
   27.6630  -12.8180    0.0000 C   0  0  1  0  0  0
   26.9490  -13.2300    0.0000 C   0  0
   28.3780  -11.5800    0.0000 O   0  0
   26.2340  -12.8180    0.0000 O   0  0
   28.3780  -13.2300    0.0000 O   0  0
   28.3780  -10.7550    0.0000 P   0  0
   27.5530  -10.7550    0.0000 O   0  0
   29.2030  -10.7550    0.0000 O   0  5
   28.3780   -9.9300    0.0000 O   0  0
   29.0920   -9.5180    0.0000 C   0  0
   29.0920   -8.6930    0.0000 C   0  0
   29.8070   -8.2800    0.0000 N   0  3
   30.2190   -8.9950    0.0000 C   0  0
   29.3940   -7.5660    0.0000 C   0  0
   30.5210   -7.8680    0.0000 C   0  0
   22.6620  -14.0550    0.0000 C   0  0
   21.9480  -14.4680    0.0000 C   0  0
   21.2330  -14.0550    0.0000 C   0  0
   20.5190  -14.4680    0.0000 C   0  0
   19.8040  -14.0550    0.0000 C   0  0
   19.8040  -13.2300    0.0000 C   0  0
   20.5190  -12.8180    0.0000 C   0  0
   21.2330  -13.2300    0.0000 C   0  0
   21.9480  -12.8180    0.0000 C   0  0
   22.6620  -13.2300    0.0000 C   0  0
   23.3760  -12.8180    0.0000 C   0  0
   24.0910  -13.2300    0.0000 C   0  0
   24.8050  -12.8180    0.0000 C   0  0
   25.5200  -13.2300    0.0000 C   0  0
   25.5200  -14.0550    0.0000 O   0  0
   41.2380  -13.2300    0.0000 C   0  0
   40.5240  -12.8180    0.0000 C   0  0
   39.8090  -13.2300    0.0000 C   0  0
   39.0950  -12.8180    0.0000 C   0  0
   38.3800  -13.2300    0.0000 C   0  0
   37.6660  -12.8180    0.0000 C   0  0
   36.9510  -13.2300    0.0000 C   0  0
   36.2370  -12.8180    0.0000 C   0  0
   35.5220  -13.2300    0.0000 C   0  0
   34.8080  -12.8180    0.0000 C   0  0
   34.0940  -13.2300    0.0000 C   0  0
   33.3790  -12.8180    0.0000 C   0  0
   32.6650  -13.2300    0.0000 C   0  0
   31.9500  -12.8180    0.0000 C   0  0
   31.2360  -13.2300    0.0000 C   0  0
   30.5210  -12.8180    0.0000 C   0  0
   29.8070  -13.2300    0.0000 C   0  0
   29.0920  -12.8180    0.0000 C   0  0
   29.0920  -11.9930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:0)

> <Source_Id>
HMDB07904

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14586

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.5440   -7.5340    0.0000 C   0  0
   26.5440   -6.7090    0.0000 C   0  0  1  0  0  0
   25.8300   -6.2970    0.0000 C   0  0
   25.8300   -7.9470    0.0000 O   0  0
   25.1150   -6.7090    0.0000 O   0  0
   27.2590   -6.2970    0.0000 O   0  0
   25.8300   -8.7720    0.0000 P   0  0
   26.6550   -8.7720    0.0000 O   0  0
   25.0050   -8.7720    0.0000 O   0  5
   25.8300   -9.5970    0.0000 O   0  0
   25.1150  -10.0090    0.0000 C   0  0
   25.1150  -10.8340    0.0000 C   0  0
   24.4010  -11.2470    0.0000 N   0  3
   23.9880  -10.5320    0.0000 C   0  0
   24.8140  -11.9610    0.0000 C   0  0
   23.6860  -11.6590    0.0000 C   0  0
   19.4000   -9.1840    0.0000 C   0  0
   18.6850   -8.7720    0.0000 C   0  0
   18.6850   -7.9470    0.0000 C   0  0
   17.9710   -7.5340    0.0000 C   0  0
   17.9710   -6.7090    0.0000 C   0  0
   18.6850   -6.2970    0.0000 C   0  0
   19.4000   -6.7090    0.0000 C   0  0
   20.1140   -6.2970    0.0000 C   0  0
   20.8290   -6.7090    0.0000 C   0  0
   21.5430   -6.2970    0.0000 C   0  0
   22.2580   -6.7090    0.0000 C   0  0
   22.9720   -6.2970    0.0000 C   0  0
   23.6860   -6.7090    0.0000 C   0  0
   24.4010   -6.2970    0.0000 C   0  0
   24.4010   -5.4720    0.0000 O   0  0
   33.6890   -2.5840    0.0000 C   0  0
   34.4040   -2.9970    0.0000 C   0  0
   34.4040   -3.8220    0.0000 C   0  0
   35.1180   -4.2340    0.0000 C   0  0
   35.1180   -5.0590    0.0000 C   0  0
   35.8320   -5.4720    0.0000 C   0  0
   35.8320   -6.2970    0.0000 C   0  0
   35.1180   -6.7090    0.0000 C   0  0
   34.4040   -6.2970    0.0000 C   0  0
   33.6890   -6.7090    0.0000 C   0  0
   32.9750   -6.2970    0.0000 C   0  0
   32.2600   -6.7090    0.0000 C   0  0
   31.5460   -6.2970    0.0000 C   0  0
   30.8310   -6.7090    0.0000 C   0  0
   30.1170   -6.2970    0.0000 C   0  0
   29.4020   -6.7090    0.0000 C   0  0
   28.6880   -6.2970    0.0000 C   0  0
   27.9730   -6.7090    0.0000 C   0  0
   27.9730   -7.5340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB07905

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14587

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.1420   -7.5530    0.0000 C   0  0
   26.1420   -6.7280    0.0000 C   0  0  1  0  0  0
   25.4270   -6.3150    0.0000 C   0  0
   25.4270   -7.9650    0.0000 O   0  0
   24.7130   -6.7280    0.0000 O   0  0
   26.8560   -6.3150    0.0000 O   0  0
   25.4270   -8.7900    0.0000 P   0  0
   26.2520   -8.7900    0.0000 O   0  0
   24.6020   -8.7900    0.0000 O   0  5
   25.4270   -9.6150    0.0000 O   0  0
   24.7130  -10.0280    0.0000 C   0  0
   24.7130  -10.8530    0.0000 C   0  0
   23.9980  -11.2650    0.0000 N   0  3
   23.5860  -10.5510    0.0000 C   0  0
   24.4110  -11.9800    0.0000 C   0  0
   23.2840  -11.6780    0.0000 C   0  0
   18.9970   -9.2030    0.0000 C   0  0
   18.2830   -8.7900    0.0000 C   0  0
   18.2830   -7.9650    0.0000 C   0  0
   17.5680   -7.5530    0.0000 C   0  0
   17.5680   -6.7280    0.0000 C   0  0
   18.2830   -6.3150    0.0000 C   0  0
   18.9970   -6.7280    0.0000 C   0  0
   19.7120   -6.3150    0.0000 C   0  0
   20.4260   -6.7280    0.0000 C   0  0
   21.1410   -6.3150    0.0000 C   0  0
   21.8550   -6.7280    0.0000 C   0  0
   22.5700   -6.3150    0.0000 C   0  0
   23.2840   -6.7280    0.0000 C   0  0
   23.9980   -6.3150    0.0000 C   0  0
   23.9980   -5.4900    0.0000 O   0  0
   31.1430   -1.3650    0.0000 C   0  0
   31.8580   -1.7780    0.0000 C   0  0
   31.8580   -2.6030    0.0000 C   0  0
   32.5720   -3.0150    0.0000 C   0  0
   32.5720   -3.8400    0.0000 C   0  0
   33.2870   -4.2530    0.0000 C   0  0
   33.2870   -5.0780    0.0000 C   0  0
   34.0010   -5.4900    0.0000 C   0  0
   34.0010   -6.3150    0.0000 C   0  0
   33.2870   -6.7280    0.0000 C   0  0
   32.5720   -6.3150    0.0000 C   0  0
   31.8580   -6.7280    0.0000 C   0  0
   31.1430   -6.3150    0.0000 C   0  0
   30.4290   -6.7280    0.0000 C   0  0
   29.7140   -6.3150    0.0000 C   0  0
   29.0000   -6.7280    0.0000 C   0  0
   28.2850   -6.3150    0.0000 C   0  0
   27.5710   -6.7280    0.0000 C   0  0
   27.5710   -7.5530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB07906

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14588

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.0860   -7.1880    0.0000 C   0  0
   27.0860   -6.3630    0.0000 C   0  0  1  0  0  0
   26.3720   -5.9510    0.0000 C   0  0
   26.3720   -7.6010    0.0000 O   0  0
   25.6570   -6.3630    0.0000 O   0  0
   27.8010   -5.9510    0.0000 O   0  0
   26.3720   -8.4260    0.0000 P   0  0
   27.1970   -8.4260    0.0000 O   0  0
   25.5470   -8.4260    0.0000 O   0  5
   26.3720   -9.2510    0.0000 O   0  0
   25.6570   -9.6630    0.0000 C   0  0
   25.6570  -10.4880    0.0000 C   0  0
   24.9430  -10.9010    0.0000 N   0  3
   24.5300  -10.1860    0.0000 C   0  0
   25.3550  -11.6150    0.0000 C   0  0
   24.2280  -11.3130    0.0000 C   0  0
   19.9420   -8.8380    0.0000 C   0  0
   19.2270   -8.4260    0.0000 C   0  0
   19.2270   -7.6010    0.0000 C   0  0
   18.5130   -7.1880    0.0000 C   0  0
   18.5130   -6.3630    0.0000 C   0  0
   19.2270   -5.9510    0.0000 C   0  0
   19.9420   -6.3630    0.0000 C   0  0
   20.6560   -5.9510    0.0000 C   0  0
   21.3700   -6.3630    0.0000 C   0  0
   22.0850   -5.9510    0.0000 C   0  0
   22.8000   -6.3630    0.0000 C   0  0
   23.5140   -5.9510    0.0000 C   0  0
   24.2280   -6.3630    0.0000 C   0  0
   24.9430   -5.9510    0.0000 C   0  0
   24.9430   -5.1260    0.0000 O   0  0
   32.0880   -3.4760    0.0000 C   0  0
   32.8020   -3.8880    0.0000 C   0  0
   33.5160   -3.4760    0.0000 C   0  0
   34.2310   -3.8880    0.0000 C   0  0
   34.9460   -3.4760    0.0000 C   0  0
   35.6600   -3.8880    0.0000 C   0  0
   35.6600   -4.7130    0.0000 C   0  0
   34.9460   -5.1260    0.0000 C   0  0
   34.9460   -5.9510    0.0000 C   0  0
   34.2310   -6.3630    0.0000 C   0  0
   33.5160   -5.9510    0.0000 C   0  0
   32.8020   -6.3630    0.0000 C   0  0
   32.0880   -5.9510    0.0000 C   0  0
   31.3730   -6.3630    0.0000 C   0  0
   30.6590   -5.9510    0.0000 C   0  0
   29.9440   -6.3630    0.0000 C   0  0
   29.2300   -5.9510    0.0000 C   0  0
   28.5150   -6.3630    0.0000 C   0  0
   28.5150   -7.1880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB07907

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14589

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   12.9640  -10.7480    0.0000 C   0  0
   12.2500  -11.1600    0.0000 C   0  0  1  0  0  0
   11.5350  -10.7480    0.0000 C   0  0
   13.6780  -11.1600    0.0000 O   0  0
   10.8210  -11.1600    0.0000 O   0  0
   12.2500  -11.9850    0.0000 O   0  0
   14.3930  -10.7480    0.0000 P   0  0
   14.8060  -11.4620    0.0000 O   0  0
   13.9800  -10.0330    0.0000 O   0  5
   15.1080  -10.3350    0.0000 O   0  0
   15.8220  -10.7480    0.0000 C   0  0
   16.5360  -10.3350    0.0000 C   0  0
   17.2510  -10.7480    0.0000 N   0  3
   17.6630  -10.0330    0.0000 C   0  0
   17.9650  -11.1600    0.0000 C   0  0
   16.8380  -11.4620    0.0000 C   0  0
    5.1050  -13.6350    0.0000 C   0  0
    4.3900  -13.2230    0.0000 C   0  0
    4.3900  -12.3980    0.0000 C   0  0
    3.6760  -11.9850    0.0000 C   0  0
    3.6760  -11.1600    0.0000 C   0  0
    4.3900  -10.7480    0.0000 C   0  0
    5.1050  -11.1600    0.0000 C   0  0
    5.8190  -10.7480    0.0000 C   0  0
    6.5340  -11.1600    0.0000 C   0  0
    7.2480  -10.7480    0.0000 C   0  0
    7.9630  -11.1600    0.0000 C   0  0
    8.6770  -10.7480    0.0000 C   0  0
    9.3920  -11.1600    0.0000 C   0  0
   10.1060  -10.7480    0.0000 C   0  0
   10.1060   -9.9230    0.0000 O   0  0
   14.3930  -13.2230    0.0000 C   0  0
   15.1080  -13.6350    0.0000 C   0  0
   15.8220  -13.2230    0.0000 C   0  0
   16.5360  -13.6350    0.0000 C   0  0
   17.2510  -13.2230    0.0000 C   0  0
   17.9650  -13.6350    0.0000 C   0  0
   17.9650  -14.4600    0.0000 C   0  0
   17.2510  -14.8730    0.0000 C   0  0
   17.2510  -15.6980    0.0000 C   0  0
   16.5360  -16.1100    0.0000 C   0  0
   15.8220  -15.6980    0.0000 C   0  0
   15.1080  -16.1100    0.0000 C   0  0
   14.3930  -15.6980    0.0000 C   0  0
   14.3930  -14.8730    0.0000 C   0  0
   13.6780  -14.4600    0.0000 C   0  0
   13.6780  -13.6350    0.0000 C   0  0
   12.9640  -13.2230    0.0000 C   0  0
   12.9640  -12.3980    0.0000 C   0  0
   13.6780  -11.9850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB07908

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14590

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.2230   -7.1120    0.0000 C   0  0
   26.2230   -6.2870    0.0000 C   0  0  1  0  0  0
   25.5080   -5.8750    0.0000 C   0  0
   25.5080   -7.5250    0.0000 O   0  0
   24.7940   -6.2870    0.0000 O   0  0
   26.9370   -5.8750    0.0000 O   0  0
   25.5080   -8.3500    0.0000 P   0  0
   26.3330   -8.3500    0.0000 O   0  0
   24.6830   -8.3500    0.0000 O   0  5
   25.5080   -9.1750    0.0000 O   0  0
   24.7940   -9.5870    0.0000 C   0  0
   24.7940  -10.4120    0.0000 C   0  0
   24.0790  -10.8250    0.0000 N   0  3
   23.6670  -10.1100    0.0000 C   0  0
   24.4920  -11.5390    0.0000 C   0  0
   23.3650  -11.2370    0.0000 C   0  0
   19.0780   -8.7620    0.0000 C   0  0
   18.3630   -8.3500    0.0000 C   0  0
   18.3630   -7.5250    0.0000 C   0  0
   17.6490   -7.1120    0.0000 C   0  0
   17.6490   -6.2870    0.0000 C   0  0
   18.3630   -5.8750    0.0000 C   0  0
   19.0780   -6.2870    0.0000 C   0  0
   19.7920   -5.8750    0.0000 C   0  0
   20.5070   -6.2870    0.0000 C   0  0
   21.2210   -5.8750    0.0000 C   0  0
   21.9360   -6.2870    0.0000 C   0  0
   22.6500   -5.8750    0.0000 C   0  0
   23.3650   -6.2870    0.0000 C   0  0
   24.0790   -5.8750    0.0000 C   0  0
   24.0790   -5.0500    0.0000 O   0  0
   31.9380   -2.1620    0.0000 C   0  0
   32.6530   -2.5750    0.0000 C   0  0
   33.3670   -2.1620    0.0000 C   0  0
   34.0820   -2.5750    0.0000 C   0  0
   34.0820   -3.4000    0.0000 C   0  0
   34.7960   -3.8120    0.0000 C   0  0
   34.7960   -4.6370    0.0000 C   0  0
   34.0820   -5.0500    0.0000 C   0  0
   34.0820   -5.8750    0.0000 C   0  0
   33.3670   -6.2870    0.0000 C   0  0
   32.6530   -5.8750    0.0000 C   0  0
   31.9380   -6.2870    0.0000 C   0  0
   31.2240   -5.8750    0.0000 C   0  0
   30.5090   -6.2870    0.0000 C   0  0
   29.7950   -5.8750    0.0000 C   0  0
   29.0800   -6.2870    0.0000 C   0  0
   28.3660   -5.8750    0.0000 C   0  0
   27.6520   -6.2870    0.0000 C   0  0
   27.6520   -7.1120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB07909

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14591

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.6510  -11.0990    0.0000 C   0  0
   13.9370  -11.5110    0.0000 C   0  0  1  0  0  0
   13.2220  -11.0990    0.0000 C   0  0
   15.3660  -11.5110    0.0000 O   0  0
   12.5080  -11.5110    0.0000 O   0  0
   13.9370  -12.3360    0.0000 O   0  0
   16.0800  -11.0990    0.0000 P   0  0
   16.4920  -11.8130    0.0000 O   0  0
   15.6680  -10.3840    0.0000 O   0  5
   16.7940  -10.6860    0.0000 O   0  0
   17.5090  -11.0990    0.0000 C   0  0
   18.2230  -10.6860    0.0000 C   0  0
   18.9380  -11.0990    0.0000 N   0  3
   19.3500  -10.3840    0.0000 C   0  0
   19.6520  -11.5110    0.0000 C   0  0
   18.5250  -11.8130    0.0000 C   0  0
    6.7920  -13.9860    0.0000 C   0  0
    6.0770  -13.5740    0.0000 C   0  0
    6.0770  -12.7490    0.0000 C   0  0
    5.3630  -12.3360    0.0000 C   0  0
    5.3630  -11.5110    0.0000 C   0  0
    6.0770  -11.0990    0.0000 C   0  0
    6.7920  -11.5110    0.0000 C   0  0
    7.5060  -11.0990    0.0000 C   0  0
    8.2210  -11.5110    0.0000 C   0  0
    8.9350  -11.0990    0.0000 C   0  0
    9.6500  -11.5110    0.0000 C   0  0
   10.3640  -11.0990    0.0000 C   0  0
   11.0790  -11.5110    0.0000 C   0  0
   11.7930  -11.0990    0.0000 C   0  0
   11.7930  -10.2740    0.0000 O   0  0
   16.7940  -12.3360    0.0000 C   0  0
   17.5090  -12.7490    0.0000 C   0  0
   18.2230  -12.3360    0.0000 C   0  0
   18.9380  -12.7490    0.0000 C   0  0
   18.9380  -13.5740    0.0000 C   0  0
   19.6520  -13.9860    0.0000 C   0  0
   19.6520  -14.8110    0.0000 C   0  0
   18.9380  -15.2240    0.0000 C   0  0
   18.9380  -16.0490    0.0000 C   0  0
   18.2230  -16.4610    0.0000 C   0  0
   17.5090  -16.0490    0.0000 C   0  0
   16.7940  -16.4610    0.0000 C   0  0
   16.0800  -16.0490    0.0000 C   0  0
   16.0800  -15.2240    0.0000 C   0  0
   15.3660  -14.8110    0.0000 C   0  0
   15.3660  -13.9860    0.0000 C   0  0
   14.6510  -13.5740    0.0000 C   0  0
   14.6510  -12.7490    0.0000 C   0  0
   15.3660  -12.3360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB07910

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14592

> <Molecular_Formula>
C40H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.483906

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.0770  -10.7330    0.0000 C   0  0
   29.0770  -11.5580    0.0000 C   0  0  1  0  0  0
   28.3620  -11.9700    0.0000 C   0  0
   29.7910  -10.3200    0.0000 O   0  0
   27.6480  -11.5580    0.0000 O   0  0
   29.7910  -11.9700    0.0000 O   0  0
   29.7910   -9.4950    0.0000 P   0  0
   28.9660   -9.4950    0.0000 O   0  0
   30.6160   -9.4950    0.0000 O   0  5
   29.7910   -8.6700    0.0000 O   0  0
   30.5060   -8.2580    0.0000 C   0  0
   30.5060   -7.4330    0.0000 C   0  0
   31.2200   -7.0200    0.0000 N   0  3
   31.6330   -7.7350    0.0000 C   0  0
   30.8080   -6.3060    0.0000 C   0  0
   31.9350   -6.6080    0.0000 C   0  0
   24.0760  -12.7950    0.0000 C   0  0
   23.3610  -13.2080    0.0000 C   0  0
   22.6470  -12.7950    0.0000 C   0  0
   21.9320  -13.2080    0.0000 C   0  0
   21.2180  -12.7950    0.0000 C   0  0
   21.2180  -11.9700    0.0000 C   0  0
   21.9320  -11.5580    0.0000 C   0  0
   22.6470  -11.9700    0.0000 C   0  0
   23.3610  -11.5580    0.0000 C   0  0
   24.0760  -11.9700    0.0000 C   0  0
   24.7900  -11.5580    0.0000 C   0  0
   25.5040  -11.9700    0.0000 C   0  0
   26.2190  -11.5580    0.0000 C   0  0
   26.9330  -11.9700    0.0000 C   0  0
   26.9330  -12.7950    0.0000 O   0  0
   44.0810  -11.9700    0.0000 C   0  0
   43.3660  -11.5580    0.0000 C   0  0
   42.6520  -11.9700    0.0000 C   0  0
   41.9370  -11.5580    0.0000 C   0  0
   41.2230  -11.9700    0.0000 C   0  0
   40.5080  -11.5580    0.0000 C   0  0
   39.7940  -11.9700    0.0000 C   0  0
   39.0790  -11.5580    0.0000 C   0  0
   38.3650  -11.9700    0.0000 C   0  0
   37.6500  -11.5580    0.0000 C   0  0
   36.9360  -11.9700    0.0000 C   0  0
   36.2220  -11.5580    0.0000 C   0  0
   35.5070  -11.9700    0.0000 C   0  0
   34.7930  -11.5580    0.0000 C   0  0
   34.0780  -11.9700    0.0000 C   0  0
   33.3640  -11.5580    0.0000 C   0  0
   32.6490  -11.9700    0.0000 C   0  0
   31.9350  -11.5580    0.0000 C   0  0
   31.2200  -11.9700    0.0000 C   0  0
   30.5060  -11.5580    0.0000 C   0  0
   30.5060  -10.7330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:0)

> <Source_Id>
HMDB07911

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14593

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   26.8420   -8.2390    0.0000 C   0  0
   26.8420   -7.4140    0.0000 C   0  0  1  0  0  0
   26.1280   -7.0020    0.0000 C   0  0
   26.1280   -8.6520    0.0000 O   0  0
   25.4130   -7.4140    0.0000 O   0  0
   27.5570   -7.0020    0.0000 O   0  0
   26.1280   -9.4770    0.0000 P   0  0
   26.9530   -9.4770    0.0000 O   0  0
   25.3030   -9.4770    0.0000 O   0  5
   26.1280  -10.3020    0.0000 O   0  0
   25.4130  -10.7140    0.0000 C   0  0
   25.4130  -11.5390    0.0000 C   0  0
   24.6990  -11.9520    0.0000 N   0  3
   24.2860  -11.2370    0.0000 C   0  0
   25.1110  -12.6660    0.0000 C   0  0
   23.9840  -12.3640    0.0000 C   0  0
   19.6980   -9.8890    0.0000 C   0  0
   18.9830   -9.4770    0.0000 C   0  0
   18.9830   -8.6520    0.0000 C   0  0
   18.2690   -8.2390    0.0000 C   0  0
   18.2690   -7.4140    0.0000 C   0  0
   18.9830   -7.0020    0.0000 C   0  0
   19.6980   -7.4140    0.0000 C   0  0
   20.4120   -7.0020    0.0000 C   0  0
   21.1260   -7.4140    0.0000 C   0  0
   21.8410   -7.0020    0.0000 C   0  0
   22.5550   -7.4140    0.0000 C   0  0
   23.2700   -7.0020    0.0000 C   0  0
   23.9840   -7.4140    0.0000 C   0  0
   24.6990   -7.0020    0.0000 C   0  0
   24.6990   -6.1770    0.0000 O   0  0
   33.2720   -2.0520    0.0000 C   0  0
   33.9870   -2.4640    0.0000 C   0  0
   33.9870   -3.2890    0.0000 C   0  0
   34.7010   -3.7020    0.0000 C   0  0
   34.7010   -4.5270    0.0000 C   0  0
   35.4160   -4.9390    0.0000 C   0  0
   35.4160   -5.7640    0.0000 C   0  0
   36.1300   -6.1770    0.0000 C   0  0
   36.1300   -7.0020    0.0000 C   0  0
   35.4160   -7.4140    0.0000 C   0  0
   34.7010   -7.0020    0.0000 C   0  0
   33.9870   -7.4140    0.0000 C   0  0
   33.2720   -7.0020    0.0000 C   0  0
   32.5580   -7.4140    0.0000 C   0  0
   31.8440   -7.0020    0.0000 C   0  0
   31.1290   -7.4140    0.0000 C   0  0
   30.4150   -7.0020    0.0000 C   0  0
   29.7000   -7.4140    0.0000 C   0  0
   28.9860   -7.0020    0.0000 C   0  0
   28.2710   -7.4140    0.0000 C   0  0
   28.2710   -8.2390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB07912

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14594

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   26.5140   -7.1940    0.0000 C   0  0
   26.5140   -6.3690    0.0000 C   0  0  1  0  0  0
   25.8000   -5.9570    0.0000 C   0  0
   25.8000   -7.6070    0.0000 O   0  0
   25.0850   -6.3690    0.0000 O   0  0
   27.2280   -5.9570    0.0000 O   0  0
   25.8000   -8.4320    0.0000 P   0  0
   26.6240   -8.4320    0.0000 O   0  0
   24.9740   -8.4320    0.0000 O   0  5
   25.8000   -9.2570    0.0000 O   0  0
   25.0850   -9.6690    0.0000 C   0  0
   25.0850  -10.4940    0.0000 C   0  0
   24.3710  -10.9070    0.0000 N   0  3
   23.9580  -10.1920    0.0000 C   0  0
   24.7830  -11.6210    0.0000 C   0  0
   23.6560  -11.3190    0.0000 C   0  0
   19.3690   -8.8440    0.0000 C   0  0
   18.6550   -8.4320    0.0000 C   0  0
   18.6550   -7.6070    0.0000 C   0  0
   17.9400   -7.1940    0.0000 C   0  0
   17.9400   -6.3690    0.0000 C   0  0
   18.6550   -5.9570    0.0000 C   0  0
   19.3690   -6.3690    0.0000 C   0  0
   20.0840   -5.9570    0.0000 C   0  0
   20.7980   -6.3690    0.0000 C   0  0
   21.5130   -5.9570    0.0000 C   0  0
   22.2270   -6.3690    0.0000 C   0  0
   22.9420   -5.9570    0.0000 C   0  0
   23.6560   -6.3690    0.0000 C   0  0
   24.3710   -5.9570    0.0000 C   0  0
   24.3710   -5.1320    0.0000 O   0  0
   32.9440   -3.4820    0.0000 C   0  0
   33.6590   -3.8940    0.0000 C   0  0
   34.3730   -3.4820    0.0000 C   0  0
   35.0880   -3.8940    0.0000 C   0  0
   35.8020   -3.4820    0.0000 C   0  0
   36.5170   -3.8940    0.0000 C   0  0
   36.5170   -4.7190    0.0000 C   0  0
   35.8020   -5.1320    0.0000 C   0  0
   35.8020   -5.9570    0.0000 C   0  0
   35.0880   -6.3690    0.0000 C   0  0
   34.3730   -5.9570    0.0000 C   0  0
   33.6590   -6.3690    0.0000 C   0  0
   32.9440   -5.9570    0.0000 C   0  0
   32.2300   -6.3690    0.0000 C   0  0
   31.5150   -5.9570    0.0000 C   0  0
   30.8010   -6.3690    0.0000 C   0  0
   30.0860   -5.9570    0.0000 C   0  0
   29.3720   -6.3690    0.0000 C   0  0
   28.6570   -5.9570    0.0000 C   0  0
   27.9430   -6.3690    0.0000 C   0  0
   27.9430   -7.1940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB07913

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14595

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.4740  -11.3890    0.0000 C   0  0
   13.7600  -11.8020    0.0000 C   0  0  1  0  0  0
   13.0450  -11.3890    0.0000 C   0  0
   15.1890  -11.8020    0.0000 O   0  0
   12.3310  -11.8020    0.0000 O   0  0
   13.7600  -12.6270    0.0000 O   0  0
   15.9030  -11.3890    0.0000 P   0  0
   16.3160  -12.1040    0.0000 O   0  0
   15.4910  -10.6750    0.0000 O   0  5
   16.6180  -10.9770    0.0000 O   0  0
   17.3320  -11.3890    0.0000 C   0  0
   18.0470  -10.9770    0.0000 C   0  0
   18.7610  -11.3890    0.0000 N   0  3
   19.1740  -10.6750    0.0000 C   0  0
   19.4760  -11.8020    0.0000 C   0  0
   18.3480  -12.1040    0.0000 C   0  0
    6.6150  -14.2770    0.0000 C   0  0
    5.9000  -13.8640    0.0000 C   0  0
    5.9000  -13.0390    0.0000 C   0  0
    5.1860  -12.6270    0.0000 C   0  0
    5.1860  -11.8020    0.0000 C   0  0
    5.9000  -11.3890    0.0000 C   0  0
    6.6150  -11.8020    0.0000 C   0  0
    7.3300  -11.3890    0.0000 C   0  0
    8.0440  -11.8020    0.0000 C   0  0
    8.7580  -11.3890    0.0000 C   0  0
    9.4730  -11.8020    0.0000 C   0  0
   10.1870  -11.3890    0.0000 C   0  0
   10.9020  -11.8020    0.0000 C   0  0
   11.6160  -11.3890    0.0000 C   0  0
   11.6160  -10.5640    0.0000 O   0  0
   20.1900  -16.3390    0.0000 C   0  0
   19.4760  -16.7520    0.0000 C   0  0
   18.7610  -16.3390    0.0000 C   0  0
   18.0470  -16.7520    0.0000 C   0  0
   17.3320  -16.3390    0.0000 C   0  0
   16.6180  -16.7520    0.0000 C   0  0
   15.9030  -16.3390    0.0000 C   0  0
   15.1890  -16.7520    0.0000 C   0  0
   15.1890  -17.5770    0.0000 C   0  0
   14.4740  -17.9890    0.0000 C   0  0
   13.7600  -17.5770    0.0000 C   0  0
   13.0450  -17.9890    0.0000 C   0  0
   12.3310  -17.5770    0.0000 C   0  0
   12.3310  -16.7520    0.0000 C   0  0
   11.6160  -16.3390    0.0000 C   0  0
   11.6160  -15.5140    0.0000 C   0  0
   12.3310  -15.1020    0.0000 C   0  0
   12.3310  -14.2770    0.0000 C   0  0
   13.0450  -13.8640    0.0000 C   0  0
   13.0450  -13.0390    0.0000 C   0  0
   12.3310  -12.6270    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB07914

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14596

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.9690  -11.0840    0.0000 C   0  0
   27.9690  -11.9090    0.0000 C   0  0  1  0  0  0
   27.2540  -12.3220    0.0000 C   0  0
   28.6830  -10.6720    0.0000 O   0  0
   26.5400  -11.9090    0.0000 O   0  0
   28.6830  -12.3220    0.0000 O   0  0
   28.6830   -9.8470    0.0000 P   0  0
   27.8580   -9.8470    0.0000 O   0  0
   29.5080   -9.8470    0.0000 O   0  5
   28.6830   -9.0220    0.0000 O   0  0
   29.3980   -8.6090    0.0000 C   0  0
   29.3980   -7.7840    0.0000 C   0  0
   30.1120   -7.3720    0.0000 N   0  3
   30.5250   -8.0860    0.0000 C   0  0
   29.7000   -6.6570    0.0000 C   0  0
   30.8260   -6.9590    0.0000 C   0  0
   22.9670  -13.1470    0.0000 C   0  0
   22.2530  -13.5590    0.0000 C   0  0
   21.5380  -13.1470    0.0000 C   0  0
   20.8240  -13.5590    0.0000 C   0  0
   20.1100  -13.1470    0.0000 C   0  0
   20.1100  -12.3220    0.0000 C   0  0
   20.8240  -11.9090    0.0000 C   0  0
   21.5380  -12.3220    0.0000 C   0  0
   22.2530  -11.9090    0.0000 C   0  0
   22.9670  -12.3220    0.0000 C   0  0
   23.6820  -11.9090    0.0000 C   0  0
   24.3960  -12.3220    0.0000 C   0  0
   25.1110  -11.9090    0.0000 C   0  0
   25.8250  -12.3220    0.0000 C   0  0
   25.8250  -13.1470    0.0000 O   0  0
   32.2550  -11.0840    0.0000 C   0  0
   32.9700  -10.6720    0.0000 C   0  0
   32.9700   -9.8470    0.0000 C   0  0
   33.6840   -9.4340    0.0000 C   0  0
   33.6840   -8.6090    0.0000 C   0  0
   34.3990   -8.1970    0.0000 C   0  0
   35.1130   -8.6090    0.0000 C   0  0
   35.1130   -9.4340    0.0000 C   0  0
   35.8280   -9.8470    0.0000 C   0  0
   35.8280  -10.6720    0.0000 C   0  0
   35.1130  -11.0840    0.0000 C   0  0
   35.1130  -11.9090    0.0000 C   0  0
   34.3990  -12.3220    0.0000 C   0  0
   33.6840  -11.9090    0.0000 C   0  0
   32.9700  -12.3220    0.0000 C   0  0
   32.2550  -11.9090    0.0000 C   0  0
   31.5410  -12.3220    0.0000 C   0  0
   30.8260  -11.9090    0.0000 C   0  0
   30.1120  -12.3220    0.0000 C   0  0
   29.3980  -11.9090    0.0000 C   0  0
   29.3980  -11.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB07915

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14597

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.6950  -10.2440    0.0000 C   0  0
   13.9800  -10.6560    0.0000 C   0  0  1  0  0  0
   13.2660  -10.2440    0.0000 C   0  0
   15.4090  -10.6560    0.0000 O   0  0
   12.5520  -10.6560    0.0000 O   0  0
   13.9800  -11.4810    0.0000 O   0  0
   16.1240  -10.2440    0.0000 P   0  0
   16.5360  -10.9580    0.0000 O   0  0
   15.7110   -9.5290    0.0000 O   0  5
   16.8380   -9.8310    0.0000 O   0  0
   17.5530  -10.2440    0.0000 C   0  0
   18.2670   -9.8310    0.0000 C   0  0
   18.9820  -10.2440    0.0000 N   0  3
   19.3940   -9.5290    0.0000 C   0  0
   19.6960  -10.6560    0.0000 C   0  0
   18.5690  -10.9580    0.0000 C   0  0
    6.8360  -13.1310    0.0000 C   0  0
    6.1210  -12.7190    0.0000 C   0  0
    6.1210  -11.8940    0.0000 C   0  0
    5.4070  -11.4810    0.0000 C   0  0
    5.4070  -10.6560    0.0000 C   0  0
    6.1210  -10.2440    0.0000 C   0  0
    6.8360  -10.6560    0.0000 C   0  0
    7.5500  -10.2440    0.0000 C   0  0
    8.2650  -10.6560    0.0000 C   0  0
    8.9790  -10.2440    0.0000 C   0  0
    9.6940  -10.6560    0.0000 C   0  0
   10.4080  -10.2440    0.0000 C   0  0
   11.1220  -10.6560    0.0000 C   0  0
   11.8370  -10.2440    0.0000 C   0  0
   11.8370   -9.4190    0.0000 O   0  0
   13.2660  -15.1940    0.0000 C   0  0
   13.2660  -14.3690    0.0000 C   0  0
   13.9800  -13.9560    0.0000 C   0  0
   14.6950  -14.3690    0.0000 C   0  0
   15.4090  -13.9560    0.0000 C   0  0
   16.1240  -14.3690    0.0000 C   0  0
   16.1240  -15.1940    0.0000 C   0  0
   15.4090  -15.6060    0.0000 C   0  0
   15.4090  -16.4310    0.0000 C   0  0
   14.6950  -16.8440    0.0000 C   0  0
   13.9800  -16.4310    0.0000 C   0  0
   13.2660  -16.8440    0.0000 C   0  0
   12.5520  -16.4310    0.0000 C   0  0
   12.5520  -15.6060    0.0000 C   0  0
   11.8370  -15.1940    0.0000 C   0  0
   11.8370  -14.3690    0.0000 C   0  0
   12.5520  -13.9560    0.0000 C   0  0
   12.5520  -13.1310    0.0000 C   0  0
   13.2660  -12.7190    0.0000 C   0  0
   13.2660  -11.8940    0.0000 C   0  0
   12.5520  -11.4810    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB07916

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14598

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.7210  -12.5950    0.0000 C   0  0
   27.7210  -13.4200    0.0000 C   0  0  1  0  0  0
   27.0060  -13.8330    0.0000 C   0  0
   28.4350  -12.1830    0.0000 O   0  0
   26.2920  -13.4200    0.0000 O   0  0
   28.4350  -13.8330    0.0000 O   0  0
   28.4350  -11.3580    0.0000 P   0  0
   27.6100  -11.3580    0.0000 O   0  0
   29.2600  -11.3580    0.0000 O   0  5
   28.4350  -10.5330    0.0000 O   0  0
   29.1500  -10.1200    0.0000 C   0  0
   29.1500   -9.2950    0.0000 C   0  0
   29.8640   -8.8830    0.0000 N   0  3
   30.2770   -9.5970    0.0000 C   0  0
   29.4520   -8.1680    0.0000 C   0  0
   30.5790   -8.4700    0.0000 C   0  0
   22.7200  -14.6580    0.0000 C   0  0
   22.0050  -15.0700    0.0000 C   0  0
   21.2910  -14.6580    0.0000 C   0  0
   20.5760  -15.0700    0.0000 C   0  0
   19.8620  -14.6580    0.0000 C   0  0
   19.8620  -13.8330    0.0000 C   0  0
   20.5760  -13.4200    0.0000 C   0  0
   21.2910  -13.8330    0.0000 C   0  0
   22.0050  -13.4200    0.0000 C   0  0
   22.7200  -13.8330    0.0000 C   0  0
   23.4340  -13.4200    0.0000 C   0  0
   24.1480  -13.8330    0.0000 C   0  0
   24.8630  -13.4200    0.0000 C   0  0
   25.5780  -13.8330    0.0000 C   0  0
   25.5780  -14.6580    0.0000 O   0  0
   31.2930  -11.3580    0.0000 C   0  0
   32.0080  -10.9450    0.0000 C   0  0
   32.0080  -10.1200    0.0000 C   0  0
   32.7220   -9.7080    0.0000 C   0  0
   33.4370  -10.1200    0.0000 C   0  0
   34.1510   -9.7080    0.0000 C   0  0
   34.8660  -10.1200    0.0000 C   0  0
   34.8660  -10.9450    0.0000 C   0  0
   35.5800  -11.3580    0.0000 C   0  0
   35.5800  -12.1830    0.0000 C   0  0
   34.8660  -12.5950    0.0000 C   0  0
   34.8660  -13.4200    0.0000 C   0  0
   34.1510  -13.8330    0.0000 C   0  0
   33.4370  -13.4200    0.0000 C   0  0
   32.7220  -13.8330    0.0000 C   0  0
   32.0080  -13.4200    0.0000 C   0  0
   31.2930  -13.8330    0.0000 C   0  0
   30.5790  -13.4200    0.0000 C   0  0
   29.8640  -13.8330    0.0000 C   0  0
   29.1500  -13.4200    0.0000 C   0  0
   29.1500  -12.5950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07917

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14599

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   13.1370   -9.9670    0.0000 C   0  0
   12.4220  -10.3800    0.0000 C   0  0  1  0  0  0
   11.7080   -9.9670    0.0000 C   0  0
   13.8510  -10.3800    0.0000 O   0  0
   10.9930  -10.3800    0.0000 O   0  0
   12.4220  -11.2050    0.0000 O   0  0
   14.5660   -9.9670    0.0000 P   0  0
   14.9780  -10.6820    0.0000 O   0  0
   14.1530   -9.2530    0.0000 O   0  5
   15.2800   -9.5550    0.0000 O   0  0
   15.9950   -9.9670    0.0000 C   0  0
   16.7090   -9.5550    0.0000 C   0  0
   17.4240   -9.9670    0.0000 N   0  3
   17.8360   -9.2530    0.0000 C   0  0
   18.1380  -10.3800    0.0000 C   0  0
   17.0110  -10.6820    0.0000 C   0  0
    5.2780  -12.8550    0.0000 C   0  0
    4.5630  -12.4420    0.0000 C   0  0
    4.5630  -11.6170    0.0000 C   0  0
    3.8490  -11.2050    0.0000 C   0  0
    3.8490  -10.3800    0.0000 C   0  0
    4.5630   -9.9670    0.0000 C   0  0
    5.2780  -10.3800    0.0000 C   0  0
    5.9920   -9.9670    0.0000 C   0  0
    6.7070  -10.3800    0.0000 C   0  0
    7.4210   -9.9670    0.0000 C   0  0
    8.1360  -10.3800    0.0000 C   0  0
    8.8500   -9.9670    0.0000 C   0  0
    9.5640  -10.3800    0.0000 C   0  0
   10.2790   -9.9670    0.0000 C   0  0
   10.2790   -9.1420    0.0000 O   0  0
   12.4220  -13.6800    0.0000 C   0  0
   12.4220  -12.8550    0.0000 C   0  0
   13.1370  -12.4420    0.0000 C   0  0
   13.8510  -12.8550    0.0000 C   0  0
   13.8510  -13.6800    0.0000 C   0  0
   14.5660  -14.0920    0.0000 C   0  0
   14.5660  -14.9170    0.0000 C   0  0
   13.8510  -15.3300    0.0000 C   0  0
   13.8510  -16.1550    0.0000 C   0  0
   13.1370  -16.5670    0.0000 C   0  0
   12.4220  -16.1550    0.0000 C   0  0
   11.7080  -16.5670    0.0000 C   0  0
   10.9930  -16.1550    0.0000 C   0  0
   10.9930  -15.3300    0.0000 C   0  0
   10.2790  -14.9170    0.0000 C   0  0
   10.2790  -14.0920    0.0000 C   0  0
   10.9930  -13.6800    0.0000 C   0  0
   10.9930  -12.8550    0.0000 C   0  0
   11.7080  -12.4420    0.0000 C   0  0
   11.7080  -11.6170    0.0000 C   0  0
   10.9930  -11.2050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07918

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14600

> <Molecular_Formula>
C42H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.499556

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.0720  -12.1090    0.0000 C   0  0
   29.0720  -12.9340    0.0000 C   0  0  1  0  0  0
   28.3570  -13.3460    0.0000 C   0  0
   29.7860  -11.6960    0.0000 O   0  0
   27.6420  -12.9340    0.0000 O   0  0
   29.7860  -13.3460    0.0000 O   0  0
   29.7860  -10.8710    0.0000 P   0  0
   28.9610  -10.8710    0.0000 O   0  0
   30.6110  -10.8710    0.0000 O   0  5
   29.7860  -10.0460    0.0000 O   0  0
   30.5000   -9.6340    0.0000 C   0  0
   30.5000   -8.8090    0.0000 C   0  0
   31.2150   -8.3960    0.0000 N   0  3
   31.6270   -9.1110    0.0000 C   0  0
   30.8020   -7.6820    0.0000 C   0  0
   31.9290   -7.9840    0.0000 C   0  0
   24.0700  -14.1710    0.0000 C   0  0
   23.3560  -14.5840    0.0000 C   0  0
   22.6410  -14.1710    0.0000 C   0  0
   21.9270  -14.5840    0.0000 C   0  0
   21.2120  -14.1710    0.0000 C   0  0
   21.2120  -13.3460    0.0000 C   0  0
   21.9270  -12.9340    0.0000 C   0  0
   22.6410  -13.3460    0.0000 C   0  0
   23.3560  -12.9340    0.0000 C   0  0
   24.0700  -13.3460    0.0000 C   0  0
   24.7850  -12.9340    0.0000 C   0  0
   25.4990  -13.3460    0.0000 C   0  0
   26.2140  -12.9340    0.0000 C   0  0
   26.9280  -13.3460    0.0000 C   0  0
   26.9280  -14.1710    0.0000 O   0  0
   45.5040  -13.3460    0.0000 C   0  0
   44.7900  -12.9340    0.0000 C   0  0
   44.0750  -13.3460    0.0000 C   0  0
   43.3610  -12.9340    0.0000 C   0  0
   42.6460  -13.3460    0.0000 C   0  0
   41.9320  -12.9340    0.0000 C   0  0
   41.2180  -13.3460    0.0000 C   0  0
   40.5030  -12.9340    0.0000 C   0  0
   39.7880  -13.3460    0.0000 C   0  0
   39.0740  -12.9340    0.0000 C   0  0
   38.3600  -13.3460    0.0000 C   0  0
   37.6450  -12.9340    0.0000 C   0  0
   36.9310  -13.3460    0.0000 C   0  0
   36.2160  -12.9340    0.0000 C   0  0
   35.5020  -13.3460    0.0000 C   0  0
   34.7870  -12.9340    0.0000 C   0  0
   34.0730  -13.3460    0.0000 C   0  0
   33.3580  -12.9340    0.0000 C   0  0
   32.6440  -13.3460    0.0000 C   0  0
   31.9290  -12.9340    0.0000 C   0  0
   31.2150  -13.3460    0.0000 C   0  0
   30.5000  -12.9340    0.0000 C   0  0
   30.5000  -12.1090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:0)

> <Source_Id>
HMDB07919

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14601

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.6660   -7.2040    0.0000 C   0  0
   26.6660   -6.3790    0.0000 C   0  0  1  0  0  0
   25.9510   -5.9670    0.0000 C   0  0
   25.9510   -7.6170    0.0000 O   0  0
   25.2370   -6.3790    0.0000 O   0  0
   27.3800   -5.9670    0.0000 O   0  0
   25.9510   -8.4420    0.0000 P   0  0
   26.7760   -8.4420    0.0000 O   0  0
   25.1260   -8.4420    0.0000 O   0  5
   25.9510   -9.2670    0.0000 O   0  0
   25.2370   -9.6790    0.0000 C   0  0
   25.2370  -10.5040    0.0000 C   0  0
   24.5220  -10.9170    0.0000 N   0  3
   24.1100  -10.2020    0.0000 C   0  0
   24.9350  -11.6310    0.0000 C   0  0
   23.8080  -11.3290    0.0000 C   0  0
   19.5210   -8.8540    0.0000 C   0  0
   18.8060   -8.4420    0.0000 C   0  0
   18.8060   -7.6170    0.0000 C   0  0
   18.0920   -7.2040    0.0000 C   0  0
   18.0920   -6.3790    0.0000 C   0  0
   18.8060   -5.9670    0.0000 C   0  0
   19.5210   -6.3790    0.0000 C   0  0
   20.2350   -5.9670    0.0000 C   0  0
   20.9500   -6.3790    0.0000 C   0  0
   21.6640   -5.9670    0.0000 C   0  0
   22.3790   -6.3790    0.0000 C   0  0
   23.0930   -5.9670    0.0000 C   0  0
   23.8080   -6.3790    0.0000 C   0  0
   24.5220   -5.9670    0.0000 C   0  0
   24.5220   -5.1420    0.0000 O   0  0
   34.5250   -1.0170    0.0000 C   0  0
   35.2390   -1.4290    0.0000 C   0  0
   35.2390   -2.2540    0.0000 C   0  0
   35.9540   -2.6670    0.0000 C   0  0
   35.9540   -3.4920    0.0000 C   0  0
   36.6680   -3.9040    0.0000 C   0  0
   36.6680   -4.7290    0.0000 C   0  0
   37.3830   -5.1420    0.0000 C   0  0
   37.3830   -5.9670    0.0000 C   0  0
   36.6680   -6.3790    0.0000 C   0  0
   35.9540   -5.9670    0.0000 C   0  0
   35.2390   -6.3790    0.0000 C   0  0
   34.5250   -5.9670    0.0000 C   0  0
   33.8100   -6.3790    0.0000 C   0  0
   33.0960   -5.9670    0.0000 C   0  0
   32.3810   -6.3790    0.0000 C   0  0
   31.6670   -5.9670    0.0000 C   0  0
   30.9520   -6.3790    0.0000 C   0  0
   30.2380   -5.9670    0.0000 C   0  0
   29.5240   -6.3790    0.0000 C   0  0
   28.8090   -5.9670    0.0000 C   0  0
   28.0940   -6.3790    0.0000 C   0  0
   28.0940   -7.2040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:1(13Z))

> <Source_Id>
HMDB07920

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14602

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   27.2280   -5.5510    0.0000 C   0  0
   27.2280   -4.7260    0.0000 C   0  0  1  0  0  0
   26.5140   -4.3130    0.0000 C   0  0
   26.5140   -5.9630    0.0000 O   0  0
   25.8000   -4.7260    0.0000 O   0  0
   27.9430   -4.3130    0.0000 O   0  0
   26.5140   -6.7880    0.0000 P   0  0
   27.3390   -6.7880    0.0000 O   0  0
   25.6890   -6.7880    0.0000 O   0  5
   26.5140   -7.6130    0.0000 O   0  0
   25.8000   -8.0260    0.0000 C   0  0
   25.8000   -8.8510    0.0000 C   0  0
   25.0850   -9.2630    0.0000 N   0  3
   24.6720   -8.5490    0.0000 C   0  0
   25.4980   -9.9780    0.0000 C   0  0
   24.3700   -9.6760    0.0000 C   0  0
   20.0840   -7.2010    0.0000 C   0  0
   19.3690   -6.7880    0.0000 C   0  0
   19.3690   -5.9630    0.0000 C   0  0
   18.6550   -5.5510    0.0000 C   0  0
   18.6550   -4.7260    0.0000 C   0  0
   19.3690   -4.3130    0.0000 C   0  0
   20.0840   -4.7260    0.0000 C   0  0
   20.7980   -4.3130    0.0000 C   0  0
   21.5130   -4.7260    0.0000 C   0  0
   22.2270   -4.3130    0.0000 C   0  0
   22.9420   -4.7260    0.0000 C   0  0
   23.6560   -4.3130    0.0000 C   0  0
   24.3700   -4.7260    0.0000 C   0  0
   25.0850   -4.3130    0.0000 C   0  0
   25.0850   -3.4880    0.0000 O   0  0
   35.0880   -1.8380    0.0000 C   0  0
   35.8020   -2.2510    0.0000 C   0  0
   36.5160   -1.8380    0.0000 C   0  0
   37.2310   -2.2510    0.0000 C   0  0
   37.9460   -1.8380    0.0000 C   0  0
   38.6600   -2.2510    0.0000 C   0  0
   38.6600   -3.0760    0.0000 C   0  0
   37.9460   -3.4880    0.0000 C   0  0
   37.9460   -4.3130    0.0000 C   0  0
   37.2310   -4.7260    0.0000 C   0  0
   36.5160   -4.3130    0.0000 C   0  0
   35.8020   -4.7260    0.0000 C   0  0
   35.0880   -4.3130    0.0000 C   0  0
   34.3730   -4.7260    0.0000 C   0  0
   33.6590   -4.3130    0.0000 C   0  0
   32.9440   -4.7260    0.0000 C   0  0
   32.2300   -4.3130    0.0000 C   0  0
   31.5150   -4.7260    0.0000 C   0  0
   30.8010   -4.3130    0.0000 C   0  0
   30.0860   -4.7260    0.0000 C   0  0
   29.3720   -4.3130    0.0000 C   0  0
   28.6570   -4.7260    0.0000 C   0  0
   28.6570   -5.5510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB07921

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14603

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.8040   -7.2200    0.0000 C   0  0
   25.8040   -6.3950    0.0000 C   0  0  1  0  0  0
   25.0900   -5.9830    0.0000 C   0  0
   25.0900   -7.6330    0.0000 O   0  0
   24.3750   -6.3950    0.0000 O   0  0
   26.5190   -5.9830    0.0000 O   0  0
   25.0900   -8.4580    0.0000 P   0  0
   25.9150   -8.4580    0.0000 O   0  0
   24.2650   -8.4580    0.0000 O   0  5
   25.0900   -9.2830    0.0000 O   0  0
   24.3750   -9.6950    0.0000 C   0  0
   24.3750  -10.5200    0.0000 C   0  0
   23.6610  -10.9330    0.0000 N   0  3
   23.2480  -10.2180    0.0000 C   0  0
   24.0730  -11.6470    0.0000 C   0  0
   22.9460  -11.3450    0.0000 C   0  0
   18.6600   -8.8700    0.0000 C   0  0
   17.9450   -8.4580    0.0000 C   0  0
   17.9450   -7.6330    0.0000 C   0  0
   17.2310   -7.2200    0.0000 C   0  0
   17.2310   -6.3950    0.0000 C   0  0
   17.9450   -5.9830    0.0000 C   0  0
   18.6600   -6.3950    0.0000 C   0  0
   19.3740   -5.9830    0.0000 C   0  0
   20.0890   -6.3950    0.0000 C   0  0
   20.8030   -5.9830    0.0000 C   0  0
   21.5180   -6.3950    0.0000 C   0  0
   22.2320   -5.9830    0.0000 C   0  0
   22.9460   -6.3950    0.0000 C   0  0
   23.6610   -5.9830    0.0000 C   0  0
   23.6610   -5.1580    0.0000 O   0  0
   31.5200   -4.7450    0.0000 C   0  0
   30.8060   -5.1580    0.0000 C   0  0
   30.0910   -4.7450    0.0000 C   0  0
   30.0910   -3.9200    0.0000 C   0  0
   29.3770   -3.5080    0.0000 C   0  0
   29.3770   -2.6830    0.0000 C   0  0
   30.0910   -2.2700    0.0000 C   0  0
   30.8060   -2.6830    0.0000 C   0  0
   31.5200   -2.2700    0.0000 C   0  0
   32.2350   -2.6830    0.0000 C   0  0
   32.2350   -3.5080    0.0000 C   0  0
   32.9490   -3.9200    0.0000 C   0  0
   32.9490   -4.7450    0.0000 C   0  0
   32.2350   -5.1580    0.0000 C   0  0
   32.2350   -5.9830    0.0000 C   0  0
   31.5200   -6.3950    0.0000 C   0  0
   30.8060   -5.9830    0.0000 C   0  0
   30.0910   -6.3950    0.0000 C   0  0
   29.3770   -5.9830    0.0000 C   0  0
   28.6620   -6.3950    0.0000 C   0  0
   27.9480   -5.9830    0.0000 C   0  0
   27.2330   -6.3950    0.0000 C   0  0
   27.2330   -7.2200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB07922

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14604

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   13.8920   -9.5690    0.0000 C   0  0
   13.1780   -9.9820    0.0000 C   0  0  1  0  0  0
   12.4630   -9.5690    0.0000 C   0  0
   14.6060   -9.9820    0.0000 O   0  0
   11.7490   -9.9820    0.0000 O   0  0
   13.1780  -10.8070    0.0000 O   0  0
   15.3210   -9.5690    0.0000 P   0  0
   14.9080   -8.8550    0.0000 O   0  0
   15.7330  -10.2840    0.0000 O   0  5
   16.0350   -9.1570    0.0000 O   0  0
   16.7500   -9.5690    0.0000 C   0  0
   17.4640   -9.1570    0.0000 C   0  0
   18.1790   -9.5690    0.0000 N   0  3
   18.5910   -8.8550    0.0000 C   0  0
   18.8930   -9.9820    0.0000 C   0  0
   17.7660  -10.2840    0.0000 C   0  0
    2.4600  -11.2190    0.0000 C   0  0
    3.1750  -10.8070    0.0000 C   0  0
    3.8890  -11.2190    0.0000 C   0  0
    4.6040  -10.8070    0.0000 C   0  0
    5.3180  -11.2190    0.0000 C   0  0
    6.0330  -10.8070    0.0000 C   0  0
    6.0330   -9.9820    0.0000 C   0  0
    6.7470   -9.5690    0.0000 C   0  0
    7.4620   -9.9820    0.0000 C   0  0
    8.1760   -9.5690    0.0000 C   0  0
    8.8910   -9.9820    0.0000 C   0  0
    9.6050   -9.5690    0.0000 C   0  0
   10.3200   -9.9820    0.0000 C   0  0
   11.0340   -9.5690    0.0000 C   0  0
   11.0340   -8.7440    0.0000 O   0  0
   13.1780  -18.2320    0.0000 C   0  0
   13.1780  -17.4070    0.0000 C   0  0
   12.4630  -16.9940    0.0000 C   0  0
   12.4630  -16.1690    0.0000 C   0  0
   11.7490  -15.7570    0.0000 C   0  0
   11.7490  -14.9320    0.0000 C   0  0
   12.4630  -14.5190    0.0000 C   0  0
   13.1780  -14.9320    0.0000 C   0  0
   13.8920  -14.5190    0.0000 C   0  0
   14.6060  -14.9320    0.0000 C   0  0
   14.6060  -15.7570    0.0000 C   0  0
   15.3210  -16.1690    0.0000 C   0  0
   16.0350  -15.7570    0.0000 C   0  0
   16.0350  -14.9320    0.0000 C   0  0
   16.7500  -14.5190    0.0000 C   0  0
   16.7500  -13.6940    0.0000 C   0  0
   16.0350  -13.2820    0.0000 C   0  0
   15.3210  -13.6940    0.0000 C   0  0
   14.6060  -13.2820    0.0000 C   0  0
   14.6060  -12.4570    0.0000 C   0  0
   13.8920  -12.0440    0.0000 C   0  0
   13.8920  -11.2190    0.0000 C   0  0
   14.6060  -10.8070    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB07923

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14605

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.1620   -8.0840    0.0000 C   0  0
   25.1620   -7.2590    0.0000 C   0  0  1  0  0  0
   24.4480   -6.8460    0.0000 C   0  0
   24.4480   -8.4960    0.0000 O   0  0
   23.7340   -7.2590    0.0000 O   0  0
   25.8770   -6.8460    0.0000 O   0  0
   24.4480   -9.3220    0.0000 P   0  0
   25.2730   -9.3220    0.0000 O   0  0
   23.6230   -9.3220    0.0000 O   0  5
   24.4480  -10.1460    0.0000 O   0  0
   23.7340  -10.5590    0.0000 C   0  0
   23.7340  -11.3840    0.0000 C   0  0
   23.0190  -11.7960    0.0000 N   0  3
   22.6070  -11.0820    0.0000 C   0  0
   23.4320  -12.5110    0.0000 C   0  0
   22.3050  -12.2090    0.0000 C   0  0
   18.0180   -9.7340    0.0000 C   0  0
   17.3030   -9.3220    0.0000 C   0  0
   17.3030   -8.4960    0.0000 C   0  0
   16.5890   -8.0840    0.0000 C   0  0
   16.5890   -7.2590    0.0000 C   0  0
   17.3030   -6.8460    0.0000 C   0  0
   18.0180   -7.2590    0.0000 C   0  0
   18.7320   -6.8460    0.0000 C   0  0
   19.4470   -7.2590    0.0000 C   0  0
   20.1610   -6.8460    0.0000 C   0  0
   20.8760   -7.2590    0.0000 C   0  0
   21.5900   -6.8460    0.0000 C   0  0
   22.3050   -7.2590    0.0000 C   0  0
   23.0190   -6.8460    0.0000 C   0  0
   23.0190   -6.0220    0.0000 O   0  0
   29.4490   -5.6090    0.0000 C   0  0
   28.7350   -6.0220    0.0000 C   0  0
   28.0200   -5.6090    0.0000 C   0  0
   28.0200   -4.7840    0.0000 C   0  0
   28.7350   -4.3720    0.0000 C   0  0
   28.7350   -3.5460    0.0000 C   0  0
   29.4490   -3.1340    0.0000 C   0  0
   30.1640   -3.5460    0.0000 C   0  0
   30.8780   -3.1340    0.0000 C   0  0
   31.5930   -3.5460    0.0000 C   0  0
   31.5930   -4.3720    0.0000 C   0  0
   32.3070   -4.7840    0.0000 C   0  0
   32.3070   -5.6090    0.0000 C   0  0
   31.5930   -6.0220    0.0000 C   0  0
   31.5930   -6.8460    0.0000 C   0  0
   30.8780   -7.2590    0.0000 C   0  0
   30.1640   -6.8460    0.0000 C   0  0
   29.4490   -7.2590    0.0000 C   0  0
   28.7350   -6.8460    0.0000 C   0  0
   28.0200   -7.2590    0.0000 C   0  0
   27.3060   -6.8460    0.0000 C   0  0
   26.5920   -7.2590    0.0000 C   0  0
   26.5920   -8.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB07924

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14606

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   13.9260  -10.7110    0.0000 C   0  0
   13.2110  -11.1240    0.0000 C   0  0  1  0  0  0
   12.4970  -10.7110    0.0000 C   0  0
   14.6400  -11.1240    0.0000 O   0  0
   11.7820  -11.1240    0.0000 O   0  0
   13.2110  -11.9490    0.0000 O   0  0
   15.3550  -10.7110    0.0000 P   0  0
   14.9420   -9.9970    0.0000 O   0  0
   15.7670  -11.4260    0.0000 O   0  5
   16.0690  -10.2990    0.0000 O   0  0
   16.7840  -10.7110    0.0000 C   0  0
   17.4980  -10.2990    0.0000 C   0  0
   18.2130  -10.7110    0.0000 N   0  3
   18.6250   -9.9970    0.0000 C   0  0
   18.9270  -11.1240    0.0000 C   0  0
   17.8000  -11.4260    0.0000 C   0  0
    2.4940  -12.3610    0.0000 C   0  0
    3.2090  -11.9490    0.0000 C   0  0
    3.9230  -12.3610    0.0000 C   0  0
    4.6380  -11.9490    0.0000 C   0  0
    5.3520  -12.3610    0.0000 C   0  0
    6.0670  -11.9490    0.0000 C   0  0
    6.0670  -11.1240    0.0000 C   0  0
    6.7810  -10.7110    0.0000 C   0  0
    7.4960  -11.1240    0.0000 C   0  0
    8.2100  -10.7110    0.0000 C   0  0
    8.9240  -11.1240    0.0000 C   0  0
    9.6390  -10.7110    0.0000 C   0  0
   10.3530  -11.1240    0.0000 C   0  0
   11.0680  -10.7110    0.0000 C   0  0
   11.0680   -9.8860    0.0000 O   0  0
   11.7820  -19.3740    0.0000 C   0  0
   11.7820  -18.5490    0.0000 C   0  0
   11.0680  -18.1360    0.0000 C   0  0
   11.0680  -17.3110    0.0000 C   0  0
   11.7820  -16.8990    0.0000 C   0  0
   11.7820  -16.0740    0.0000 C   0  0
   12.4970  -15.6610    0.0000 C   0  0
   13.2110  -16.0740    0.0000 C   0  0
   13.9260  -15.6610    0.0000 C   0  0
   14.6400  -16.0740    0.0000 C   0  0
   14.6400  -16.8990    0.0000 C   0  0
   15.3550  -17.3110    0.0000 C   0  0
   16.0690  -16.8990    0.0000 C   0  0
   16.0690  -16.0740    0.0000 C   0  0
   16.7840  -15.6610    0.0000 C   0  0
   16.7840  -14.8360    0.0000 C   0  0
   16.0690  -14.4240    0.0000 C   0  0
   15.3550  -14.8360    0.0000 C   0  0
   14.6400  -14.4240    0.0000 C   0  0
   14.6400  -13.5990    0.0000 C   0  0
   13.9260  -13.1860    0.0000 C   0  0
   13.9260  -12.3610    0.0000 C   0  0
   14.6400  -11.9490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB07925

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14607

> <Molecular_Formula>
C44H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.515206

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   30.3190  -11.8960    0.0000 C   0  0
   30.3190  -12.7210    0.0000 C   0  0  1  0  0  0
   29.6050  -13.1340    0.0000 C   0  0
   31.0340  -11.4840    0.0000 O   0  0
   28.8900  -12.7210    0.0000 O   0  0
   31.0340  -13.1340    0.0000 O   0  0
   31.0340  -10.6590    0.0000 P   0  0
   30.2090  -10.6590    0.0000 O   0  0
   31.8590  -10.6590    0.0000 O   0  5
   31.0340   -9.8340    0.0000 O   0  0
   31.7480   -9.4210    0.0000 C   0  0
   31.7480   -8.5960    0.0000 C   0  0
   32.4630   -8.1840    0.0000 N   0  3
   32.8750   -8.8980    0.0000 C   0  0
   32.0500   -7.4690    0.0000 C   0  0
   33.1770   -7.7710    0.0000 C   0  0
   25.3180  -13.9590    0.0000 C   0  0
   24.6030  -14.3710    0.0000 C   0  0
   23.8890  -13.9590    0.0000 C   0  0
   23.1740  -14.3710    0.0000 C   0  0
   22.4600  -13.9590    0.0000 C   0  0
   22.4600  -13.1340    0.0000 C   0  0
   23.1740  -12.7210    0.0000 C   0  0
   23.8890  -13.1340    0.0000 C   0  0
   24.6030  -12.7210    0.0000 C   0  0
   25.3180  -13.1340    0.0000 C   0  0
   26.0320  -12.7210    0.0000 C   0  0
   26.7470  -13.1340    0.0000 C   0  0
   27.4610  -12.7210    0.0000 C   0  0
   28.1760  -13.1340    0.0000 C   0  0
   28.1760  -13.9590    0.0000 O   0  0
   48.1810  -13.1340    0.0000 C   0  0
   47.4660  -12.7210    0.0000 C   0  0
   46.7520  -13.1340    0.0000 C   0  0
   46.0380  -12.7210    0.0000 C   0  0
   45.3230  -13.1340    0.0000 C   0  0
   44.6090  -12.7210    0.0000 C   0  0
   43.8940  -13.1340    0.0000 C   0  0
   43.1800  -12.7210    0.0000 C   0  0
   42.4650  -13.1340    0.0000 C   0  0
   41.7510  -12.7210    0.0000 C   0  0
   41.0360  -13.1340    0.0000 C   0  0
   40.3220  -12.7210    0.0000 C   0  0
   39.6070  -13.1340    0.0000 C   0  0
   38.8930  -12.7210    0.0000 C   0  0
   38.1780  -13.1340    0.0000 C   0  0
   37.4640  -12.7210    0.0000 C   0  0
   36.7490  -13.1340    0.0000 C   0  0
   36.0350  -12.7210    0.0000 C   0  0
   35.3200  -13.1340    0.0000 C   0  0
   34.6060  -12.7210    0.0000 C   0  0
   33.8920  -13.1340    0.0000 C   0  0
   33.1770  -12.7210    0.0000 C   0  0
   32.4630  -13.1340    0.0000 C   0  0
   31.7480  -12.7210    0.0000 C   0  0
   31.7480  -11.8960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/24:0)

> <Source_Id>
HMDB07926

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14608

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.4970   -5.6330    0.0000 C   0  0
   27.4970   -4.8080    0.0000 C   0  0  1  0  0  0
   26.7830   -4.3960    0.0000 C   0  0
   26.7830   -6.0460    0.0000 O   0  0
   26.0680   -4.8080    0.0000 O   0  0
   28.2120   -4.3960    0.0000 O   0  0
   26.7830   -6.8710    0.0000 P   0  0
   27.6080   -6.8710    0.0000 O   0  0
   25.9580   -6.8710    0.0000 O   0  5
   26.7830   -7.6960    0.0000 O   0  0
   26.0680   -8.1080    0.0000 C   0  0
   26.0680   -8.9330    0.0000 C   0  0
   25.3540   -9.3460    0.0000 N   0  3
   24.9410   -8.6310    0.0000 C   0  0
   25.7660  -10.0600    0.0000 C   0  0
   24.6390   -9.7580    0.0000 C   0  0
   20.3520   -7.2830    0.0000 C   0  0
   19.6380   -6.8710    0.0000 C   0  0
   19.6380   -6.0460    0.0000 C   0  0
   18.9230   -5.6330    0.0000 C   0  0
   18.9230   -4.8080    0.0000 C   0  0
   19.6380   -4.3960    0.0000 C   0  0
   20.3520   -4.8080    0.0000 C   0  0
   21.0670   -4.3960    0.0000 C   0  0
   21.7810   -4.8080    0.0000 C   0  0
   22.4960   -4.3960    0.0000 C   0  0
   23.2100   -4.8080    0.0000 C   0  0
   23.9250   -4.3960    0.0000 C   0  0
   24.6390   -4.8080    0.0000 C   0  0
   25.3540   -4.3960    0.0000 C   0  0
   25.3540   -3.5710    0.0000 O   0  0
   36.7850    0.5540    0.0000 C   0  0
   37.5000    0.1420    0.0000 C   0  0
   37.5000   -0.6830    0.0000 C   0  0
   38.2140   -1.0960    0.0000 C   0  0
   38.2140   -1.9210    0.0000 C   0  0
   38.9290   -2.3330    0.0000 C   0  0
   38.9290   -3.1580    0.0000 C   0  0
   39.6430   -3.5710    0.0000 C   0  0
   39.6430   -4.3960    0.0000 C   0  0
   38.9290   -4.8080    0.0000 C   0  0
   38.2140   -4.3960    0.0000 C   0  0
   37.5000   -4.8080    0.0000 C   0  0
   36.7850   -4.3960    0.0000 C   0  0
   36.0710   -4.8080    0.0000 C   0  0
   35.3560   -4.3960    0.0000 C   0  0
   34.6420   -4.8080    0.0000 C   0  0
   33.9270   -4.3960    0.0000 C   0  0
   33.2130   -4.8080    0.0000 C   0  0
   32.4980   -4.3960    0.0000 C   0  0
   31.7840   -4.8080    0.0000 C   0  0
   31.0690   -4.3960    0.0000 C   0  0
   30.3550   -4.8080    0.0000 C   0  0
   29.6400   -4.3960    0.0000 C   0  0
   28.9260   -4.8080    0.0000 C   0  0
   28.9260   -5.6330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/24:1(15Z))

> <Source_Id>
HMDB07927

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14609

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   13.7520   -9.1300    0.0000 C   0  0
   13.0380   -9.5430    0.0000 C   0  0
   12.3240   -9.1300    0.0000 C   0  0
   14.4670   -9.5430    0.0000 O   0  0
   11.6090   -9.5430    0.0000 O   0  0
   13.0380  -10.3680    0.0000 O   0  0
   15.1810   -9.1300    0.0000 P   0  0
   15.5940   -9.8450    0.0000 O   0  0
   14.7690   -8.4160    0.0000 O   0  5
   15.8960   -8.7180    0.0000 O   0  0
   16.6100   -9.1300    0.0000 C   0  0
   17.3250   -8.7180    0.0000 C   0  0
   18.0390   -9.1300    0.0000 N   0  3
   18.4520   -8.4160    0.0000 C   0  0
   18.7540   -9.5430    0.0000 C   0  0
   17.6270   -9.8450    0.0000 C   0  0
    5.8930  -12.0180    0.0000 C   0  0
    5.1790  -11.6050    0.0000 C   0  0
    5.1790  -10.7800    0.0000 C   0  0
    4.4640  -10.3680    0.0000 C   0  0
    4.4640   -9.5430    0.0000 C   0  0
    5.1790   -9.1300    0.0000 C   0  0
    5.8930   -9.5430    0.0000 C   0  0
    6.6080   -9.1300    0.0000 C   0  0
    7.3220   -9.5430    0.0000 C   0  0
    8.0370   -9.1300    0.0000 C   0  0
    8.7510   -9.5430    0.0000 C   0  0
    9.4660   -9.1300    0.0000 C   0  0
   10.1800   -9.5430    0.0000 C   0  0
   10.8940   -9.1300    0.0000 C   0  0
   10.8940   -8.3050    0.0000 O   0  0
   12.3240  -10.7800    0.0000 C   0  0
   12.3240  -11.6050    0.0000 C   0  0
   13.0380  -12.0180    0.0000 C   0  0
   13.0380  -12.8430    0.0000 C   0  0
   13.7520  -13.2550    0.0000 C   0  0
   13.7520  -14.0800    0.0000 C   0  0
   14.4670  -14.4930    0.0000 C   0  0
   14.4670  -15.3180    0.0000 C   0  0
   15.1810  -15.7300    0.0000 C   0  0
   15.1810  -16.5550    0.0000 C   0  0
   15.8960  -16.9680    0.0000 C   0  0
   15.8960  -17.7930    0.0000 C   0  0
   16.6100  -18.2050    0.0000 C   0  0
   16.6100  -19.0300    0.0000 C   0  0
   17.3250  -19.4430    0.0000 C   0  0
   17.3250  -20.2680    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/dm16:0)

> <Source_Id>
HMDB07928

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14610

> <Molecular_Formula>
C38H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.520291

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.4040   -9.7150    0.0000 C   0  0
   13.6900  -10.1270    0.0000 C   0  0
   12.9750   -9.7150    0.0000 C   0  0
   15.1180  -10.1270    0.0000 O   0  0
   12.2610  -10.1270    0.0000 O   0  0
   13.6900  -10.9520    0.0000 O   0  0
   15.8330   -9.7150    0.0000 P   0  0
   16.2450  -10.4290    0.0000 O   0  0
   15.4200   -9.0000    0.0000 O   0  5
   16.5470   -9.3020    0.0000 O   0  0
   17.2620   -9.7150    0.0000 C   0  0
   17.9760   -9.3020    0.0000 C   0  0
   18.6910   -9.7150    0.0000 N   0  3
   19.1030   -9.0000    0.0000 C   0  0
   19.4050  -10.1270    0.0000 C   0  0
   18.2780  -10.4290    0.0000 C   0  0
    6.5450  -12.6020    0.0000 C   0  0
    5.8300  -12.1900    0.0000 C   0  0
    5.8300  -11.3650    0.0000 C   0  0
    5.1160  -10.9520    0.0000 C   0  0
    5.1160  -10.1270    0.0000 C   0  0
    5.8300   -9.7150    0.0000 C   0  0
    6.5450  -10.1270    0.0000 C   0  0
    7.2590   -9.7150    0.0000 C   0  0
    7.9740  -10.1270    0.0000 C   0  0
    8.6880   -9.7150    0.0000 C   0  0
    9.4030  -10.1270    0.0000 C   0  0
   10.1170   -9.7150    0.0000 C   0  0
   10.8320  -10.1270    0.0000 C   0  0
   11.5460   -9.7150    0.0000 C   0  0
   11.5460   -8.8900    0.0000 O   0  0
   12.9750  -11.3650    0.0000 C   0  0
   12.9750  -12.1900    0.0000 C   0  0
   13.6900  -12.6020    0.0000 C   0  0
   13.6900  -13.4270    0.0000 C   0  0
   14.4040  -13.8400    0.0000 C   0  0
   14.4040  -14.6650    0.0000 C   0  0
   15.1180  -15.0770    0.0000 C   0  0
   15.1180  -15.9020    0.0000 C   0  0
   15.8330  -16.3150    0.0000 C   0  0
   15.8330  -17.1400    0.0000 C   0  0
   16.5470  -17.5520    0.0000 C   0  0
   16.5470  -18.3770    0.0000 C   0  0
   17.2620  -18.7900    0.0000 C   0  0
   17.2620  -19.6150    0.0000 C   0  0
   17.9760  -20.0270    0.0000 C   0  0
   17.9760  -20.8520    0.0000 C   0  0
   18.6910  -21.2650    0.0000 C   0  0
   18.6910  -22.0900    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/dm18:0)

> <Source_Id>
HMDB07929

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14611

> <Molecular_Formula>
C40H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.551591

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.1000  -11.3960    0.0000 C   0  0
   13.3850  -11.8090    0.0000 C   0  0
   12.6700  -11.3960    0.0000 C   0  0
   14.8140  -11.8090    0.0000 O   0  0
   11.9560  -11.8090    0.0000 O   0  0
   13.3850  -12.6340    0.0000 O   0  0
   15.5280  -11.3960    0.0000 P   0  0
   15.9410  -12.1110    0.0000 O   0  0
   15.1160  -10.6820    0.0000 O   0  5
   16.2430  -10.9840    0.0000 O   0  0
   16.9570  -11.3960    0.0000 C   0  0
   17.6720  -10.9840    0.0000 C   0  0
   18.3860  -11.3960    0.0000 N   0  3
   18.7990  -10.6820    0.0000 C   0  0
   19.1010  -11.8090    0.0000 C   0  0
   17.9740  -12.1110    0.0000 C   0  0
    6.2400  -14.2840    0.0000 C   0  0
    5.5260  -13.8720    0.0000 C   0  0
    5.5260  -13.0460    0.0000 C   0  0
    4.8110  -12.6340    0.0000 C   0  0
    4.8110  -11.8090    0.0000 C   0  0
    5.5260  -11.3960    0.0000 C   0  0
    6.2400  -11.8090    0.0000 C   0  0
    6.9550  -11.3960    0.0000 C   0  0
    7.6690  -11.8090    0.0000 C   0  0
    8.3840  -11.3960    0.0000 C   0  0
    9.0980  -11.8090    0.0000 C   0  0
    9.8130  -11.3960    0.0000 C   0  0
   10.5270  -11.8090    0.0000 C   0  0
   11.2420  -11.3960    0.0000 C   0  0
   11.2420  -10.5720    0.0000 O   0  0
   12.6700  -13.0460    0.0000 C   0  0
   12.6700  -13.8720    0.0000 C   0  0
   13.3850  -14.2840    0.0000 C   0  0
   14.1000  -13.8720    0.0000 C   0  0
   14.8140  -14.2840    0.0000 C   0  0
   15.5280  -13.8720    0.0000 C   0  0
   16.2430  -14.2840    0.0000 C   0  0
   16.9570  -13.8720    0.0000 C   0  0
   17.6720  -14.2840    0.0000 C   0  0
   18.3860  -13.8720    0.0000 C   0  0
   19.1010  -14.2840    0.0000 C   0  0
   19.1010  -15.1090    0.0000 C   0  0
   18.3860  -15.5220    0.0000 C   0  0
   17.6720  -15.1090    0.0000 C   0  0
   16.9570  -15.5220    0.0000 C   0  0
   16.2430  -15.1090    0.0000 C   0  0
   15.5280  -15.5220    0.0000 C   0  0
   14.8140  -15.1090    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/dm18:1(11Z))

> <Source_Id>
HMDB07930

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14612

> <Molecular_Formula>
C40H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.535941

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.9100  -12.1310    0.0000 C   0  0
   14.1960  -12.5440    0.0000 C   0  0
   13.4820  -12.1310    0.0000 C   0  0
   15.6250  -12.5440    0.0000 O   0  0
   12.7670  -12.5440    0.0000 O   0  0
   14.1960  -13.3690    0.0000 O   0  0
   16.3390  -12.1310    0.0000 P   0  0
   16.7520  -12.8460    0.0000 O   0  0
   15.9270  -11.4170    0.0000 O   0  5
   17.0540  -11.7190    0.0000 O   0  0
   17.7680  -12.1310    0.0000 C   0  0
   18.4830  -11.7190    0.0000 C   0  0
   19.1970  -12.1310    0.0000 N   0  3
   19.6100  -11.4170    0.0000 C   0  0
   19.9120  -12.5440    0.0000 C   0  0
   18.7850  -12.8460    0.0000 C   0  0
    7.0510  -15.0190    0.0000 C   0  0
    6.3370  -14.6060    0.0000 C   0  0
    6.3370  -13.7810    0.0000 C   0  0
    5.6220  -13.3690    0.0000 C   0  0
    5.6220  -12.5440    0.0000 C   0  0
    6.3370  -12.1310    0.0000 C   0  0
    7.0510  -12.5440    0.0000 C   0  0
    7.7660  -12.1310    0.0000 C   0  0
    8.4800  -12.5440    0.0000 C   0  0
    9.1950  -12.1310    0.0000 C   0  0
    9.9090  -12.5440    0.0000 C   0  0
   10.6240  -12.1310    0.0000 C   0  0
   11.3380  -12.5440    0.0000 C   0  0
   12.0530  -12.1310    0.0000 C   0  0
   12.0530  -11.3060    0.0000 O   0  0
   13.4820  -13.7810    0.0000 C   0  0
   13.4820  -14.6060    0.0000 C   0  0
   14.1960  -15.0190    0.0000 C   0  0
   14.9100  -14.6060    0.0000 C   0  0
   15.6250  -15.0190    0.0000 C   0  0
   16.3390  -14.6060    0.0000 C   0  0
   17.0540  -15.0190    0.0000 C   0  0
   17.7680  -14.6060    0.0000 C   0  0
   18.4830  -15.0190    0.0000 C   0  0
   18.4830  -15.8440    0.0000 C   0  0
   17.7680  -16.2560    0.0000 C   0  0
   17.0540  -15.8440    0.0000 C   0  0
   16.3390  -16.2560    0.0000 C   0  0
   15.6250  -15.8440    0.0000 C   0  0
   14.9100  -16.2560    0.0000 C   0  0
   14.1960  -15.8440    0.0000 C   0  0
   13.4820  -16.2560    0.0000 C   0  0
   12.7670  -15.8440    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 32  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(14:1(9Z)/dm18:1(9Z))

> <Source_Id>
HMDB07931

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(14:1(9Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14613

> <Molecular_Formula>
C40H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.535941

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.6610  -16.0490    0.0000 C   0  0
   33.6610  -16.8740    0.0000 C   0  0  1  0  0  0
   32.9460  -17.2870    0.0000 C   0  0
   34.3750  -15.6370    0.0000 O   0  0
   32.2320  -16.8740    0.0000 O   0  0
   34.3750  -17.2870    0.0000 O   0  0
   34.3750  -14.8120    0.0000 P   0  0
   33.5500  -14.8120    0.0000 O   0  0
   35.2000  -14.8120    0.0000 O   0  5
   34.3750  -13.9870    0.0000 O   0  0
   35.0900  -13.5740    0.0000 C   0  0
   35.0900  -12.7490    0.0000 C   0  0
   35.8040  -12.3370    0.0000 N   0  3
   36.2160  -13.0510    0.0000 C   0  0
   35.3920  -11.6220    0.0000 C   0  0
   36.5180  -11.9240    0.0000 C   0  0
   21.5150  -17.2870    0.0000 C   0  0
   22.2290  -16.8740    0.0000 C   0  0
   22.9440  -17.2870    0.0000 C   0  0
   23.6580  -16.8740    0.0000 C   0  0
   24.3720  -17.2870    0.0000 C   0  0
   25.0870  -16.8740    0.0000 C   0  0
   25.8010  -17.2870    0.0000 C   0  0
   26.5160  -16.8740    0.0000 C   0  0
   27.2300  -17.2870    0.0000 C   0  0
   27.9450  -16.8740    0.0000 C   0  0
   28.6590  -17.2870    0.0000 C   0  0
   29.3740  -16.8740    0.0000 C   0  0
   30.0880  -17.2870    0.0000 C   0  0
   30.8030  -16.8740    0.0000 C   0  0
   31.5170  -17.2870    0.0000 C   0  0
   31.5170  -18.1120    0.0000 O   0  0
   44.3780  -17.2870    0.0000 C   0  0
   43.6630  -16.8740    0.0000 C   0  0
   42.9490  -17.2870    0.0000 C   0  0
   42.2340  -16.8740    0.0000 C   0  0
   41.5200  -17.2870    0.0000 C   0  0
   40.8050  -16.8740    0.0000 C   0  0
   40.0910  -17.2870    0.0000 C   0  0
   39.3760  -16.8740    0.0000 C   0  0
   38.6620  -17.2870    0.0000 C   0  0
   37.9470  -16.8740    0.0000 C   0  0
   37.2330  -17.2870    0.0000 C   0  0
   36.5180  -16.8740    0.0000 C   0  0
   35.8040  -17.2870    0.0000 C   0  0
   35.0900  -16.8740    0.0000 C   0  0
   35.0900  -16.0490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/14:0)

> <Source_Id>
HMDB07932

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14614

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.8160   -8.0250    0.0000 C   0  0
   32.8160   -7.2000    0.0000 C   0  0  1  0  0  0
   32.1010   -6.7880    0.0000 C   0  0
   32.1010   -8.4380    0.0000 O   0  0
   31.3870   -7.2000    0.0000 O   0  0
   33.5300   -6.7880    0.0000 O   0  0
   32.1010   -9.2630    0.0000 P   0  0
   32.9260   -9.2630    0.0000 O   0  0
   31.2760   -9.2630    0.0000 O   0  5
   32.1010  -10.0880    0.0000 O   0  0
   31.3870  -10.5000    0.0000 C   0  0
   31.3870  -11.3250    0.0000 C   0  0
   30.6720  -11.7380    0.0000 N   0  3
   30.2600  -11.0230    0.0000 C   0  0
   31.0850  -12.4520    0.0000 C   0  0
   29.9580  -12.1500    0.0000 C   0  0
   20.6700   -6.7880    0.0000 C   0  0
   21.3840   -7.2000    0.0000 C   0  0
   22.0980   -6.7880    0.0000 C   0  0
   22.8130   -7.2000    0.0000 C   0  0
   23.5270   -6.7880    0.0000 C   0  0
   24.2420   -7.2000    0.0000 C   0  0
   24.9560   -6.7880    0.0000 C   0  0
   25.6710   -7.2000    0.0000 C   0  0
   26.3850   -6.7880    0.0000 C   0  0
   27.1000   -7.2000    0.0000 C   0  0
   27.8140   -6.7880    0.0000 C   0  0
   28.5290   -7.2000    0.0000 C   0  0
   29.2430   -6.7880    0.0000 C   0  0
   29.9580   -7.2000    0.0000 C   0  0
   30.6720   -6.7880    0.0000 C   0  0
   30.6720   -5.9630    0.0000 O   0  0
   39.2460   -4.3130    0.0000 C   0  0
   39.9600   -4.7250    0.0000 C   0  0
   39.9600   -5.5500    0.0000 C   0  0
   40.6750   -5.9630    0.0000 C   0  0
   40.6750   -6.7880    0.0000 C   0  0
   39.9600   -7.2000    0.0000 C   0  0
   39.2460   -6.7880    0.0000 C   0  0
   38.5310   -7.2000    0.0000 C   0  0
   37.8170   -6.7880    0.0000 C   0  0
   37.1020   -7.2000    0.0000 C   0  0
   36.3880   -6.7880    0.0000 C   0  0
   35.6730   -7.2000    0.0000 C   0  0
   34.9590   -6.7880    0.0000 C   0  0
   34.2440   -7.2000    0.0000 C   0  0
   34.2440   -8.0250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/14:1(9Z))

> <Source_Id>
HMDB07933

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14615

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   30.9830   -8.2420    0.0000 C   0  0
   30.9830   -7.4170    0.0000 C   0  0  1  0  0  0
   30.2680   -7.0050    0.0000 C   0  0
   30.2680   -8.6550    0.0000 O   0  0
   29.5540   -7.4170    0.0000 O   0  0
   31.6970   -7.0050    0.0000 O   0  0
   30.2680   -9.4800    0.0000 P   0  0
   31.0930   -9.4800    0.0000 O   0  0
   29.4430   -9.4800    0.0000 O   0  5
   30.2680  -10.3050    0.0000 O   0  0
   29.5540  -10.7170    0.0000 C   0  0
   29.5540  -11.5420    0.0000 C   0  0
   28.8390  -11.9550    0.0000 N   0  3
   28.4270  -11.2400    0.0000 C   0  0
   29.2520  -12.6690    0.0000 C   0  0
   28.1250  -12.3670    0.0000 C   0  0
   18.8370   -7.0050    0.0000 C   0  0
   19.5510   -7.4170    0.0000 C   0  0
   20.2660   -7.0050    0.0000 C   0  0
   20.9800   -7.4170    0.0000 C   0  0
   21.6940   -7.0050    0.0000 C   0  0
   22.4090   -7.4170    0.0000 C   0  0
   23.1240   -7.0050    0.0000 C   0  0
   23.8380   -7.4170    0.0000 C   0  0
   24.5520   -7.0050    0.0000 C   0  0
   25.2670   -7.4170    0.0000 C   0  0
   25.9810   -7.0050    0.0000 C   0  0
   26.6960   -7.4170    0.0000 C   0  0
   27.4100   -7.0050    0.0000 C   0  0
   28.1250   -7.4170    0.0000 C   0  0
   28.8390   -7.0050    0.0000 C   0  0
   28.8390   -6.1800    0.0000 O   0  0
   42.4140   -7.4170    0.0000 C   0  0
   41.7000   -7.0050    0.0000 C   0  0
   40.9850   -7.4170    0.0000 C   0  0
   40.2710   -7.0050    0.0000 C   0  0
   39.5560   -7.4170    0.0000 C   0  0
   38.8420   -7.0050    0.0000 C   0  0
   38.1270   -7.4170    0.0000 C   0  0
   37.4130   -7.0050    0.0000 C   0  0
   36.6980   -7.4170    0.0000 C   0  0
   35.9840   -7.0050    0.0000 C   0  0
   35.2700   -7.4170    0.0000 C   0  0
   34.5550   -7.0050    0.0000 C   0  0
   33.8400   -7.4170    0.0000 C   0  0
   33.1260   -7.0050    0.0000 C   0  0
   32.4120   -7.4170    0.0000 C   0  0
   32.4120   -8.2420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/15:0)
LMGP01010530

> <Source_Id>
HMDB07934
LMGP01010530

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(15:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14616

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.0610  -15.6420    0.0000 C   0  0
   33.0610  -16.4670    0.0000 C   0  0  1  0  0  0
   32.3460  -16.8800    0.0000 C   0  0
   33.7750  -15.2300    0.0000 O   0  0
   31.6320  -16.4670    0.0000 O   0  0
   33.7750  -16.8800    0.0000 O   0  0
   33.7750  -14.4050    0.0000 P   0  0
   32.9500  -14.4050    0.0000 O   0  0
   34.6000  -14.4050    0.0000 O   0  5
   33.7750  -13.5800    0.0000 O   0  0
   34.4900  -13.1670    0.0000 C   0  0
   34.4900  -12.3420    0.0000 C   0  0
   35.2040  -11.9300    0.0000 N   0  3
   35.6160  -12.6440    0.0000 C   0  0
   34.7920  -11.2150    0.0000 C   0  0
   35.9180  -11.5170    0.0000 C   0  0
   20.9150  -16.8800    0.0000 C   0  0
   21.6290  -16.4670    0.0000 C   0  0
   22.3440  -16.8800    0.0000 C   0  0
   23.0580  -16.4670    0.0000 C   0  0
   23.7720  -16.8800    0.0000 C   0  0
   24.4870  -16.4670    0.0000 C   0  0
   25.2010  -16.8800    0.0000 C   0  0
   25.9160  -16.4670    0.0000 C   0  0
   26.6300  -16.8800    0.0000 C   0  0
   27.3450  -16.4670    0.0000 C   0  0
   28.0590  -16.8800    0.0000 C   0  0
   28.7740  -16.4670    0.0000 C   0  0
   29.4880  -16.8800    0.0000 C   0  0
   30.2030  -16.4670    0.0000 C   0  0
   30.9170  -16.8800    0.0000 C   0  0
   30.9170  -17.7050    0.0000 O   0  0
   45.2070  -16.8800    0.0000 C   0  0
   44.4920  -16.4670    0.0000 C   0  0
   43.7780  -16.8800    0.0000 C   0  0
   43.0630  -16.4670    0.0000 C   0  0
   42.3490  -16.8800    0.0000 C   0  0
   41.6340  -16.4670    0.0000 C   0  0
   40.9200  -16.8800    0.0000 C   0  0
   40.2050  -16.4670    0.0000 C   0  0
   39.4910  -16.8800    0.0000 C   0  0
   38.7760  -16.4670    0.0000 C   0  0
   38.0620  -16.8800    0.0000 C   0  0
   37.3480  -16.4670    0.0000 C   0  0
   36.6330  -16.8800    0.0000 C   0  0
   35.9180  -16.4670    0.0000 C   0  0
   35.2040  -16.8800    0.0000 C   0  0
   34.4900  -16.4670    0.0000 C   0  0
   34.4900  -15.6420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/16:0)
LMGP01010532

> <Source_Id>
HMDB07935
LMGP01010532

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(15:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14617

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   32.7750   -8.6030    0.0000 C   0  0
   32.7750   -7.7780    0.0000 C   0  0  1  0  0  0
   32.0610   -7.3650    0.0000 C   0  0
   32.0610   -9.0150    0.0000 O   0  0
   31.3460   -7.7780    0.0000 O   0  0
   33.4900   -7.3650    0.0000 O   0  0
   32.0610   -9.8400    0.0000 P   0  0
   32.8860   -9.8400    0.0000 O   0  0
   31.2360   -9.8400    0.0000 O   0  5
   32.0610  -10.6650    0.0000 O   0  0
   31.3460  -11.0780    0.0000 C   0  0
   31.3460  -11.9030    0.0000 C   0  0
   30.6320  -12.3150    0.0000 N   0  3
   30.2190  -11.6010    0.0000 C   0  0
   31.0440  -13.0300    0.0000 C   0  0
   29.9170  -12.7280    0.0000 C   0  0
   20.6290   -7.3650    0.0000 C   0  0
   21.3440   -7.7780    0.0000 C   0  0
   22.0580   -7.3650    0.0000 C   0  0
   22.7730   -7.7780    0.0000 C   0  0
   23.4870   -7.3650    0.0000 C   0  0
   24.2020   -7.7780    0.0000 C   0  0
   24.9160   -7.3650    0.0000 C   0  0
   25.6310   -7.7780    0.0000 C   0  0
   26.3450   -7.3650    0.0000 C   0  0
   27.0600   -7.7780    0.0000 C   0  0
   27.7740   -7.3650    0.0000 C   0  0
   28.4880   -7.7780    0.0000 C   0  0
   29.2030   -7.3650    0.0000 C   0  0
   29.9170   -7.7780    0.0000 C   0  0
   30.6320   -7.3650    0.0000 C   0  0
   30.6320   -6.5400    0.0000 O   0  0
   38.4910   -3.6530    0.0000 C   0  0
   39.2060   -4.0650    0.0000 C   0  0
   39.2060   -4.8900    0.0000 C   0  0
   39.9200   -5.3030    0.0000 C   0  0
   39.9200   -6.1280    0.0000 C   0  0
   40.6340   -6.5400    0.0000 C   0  0
   40.6340   -7.3650    0.0000 C   0  0
   39.9200   -7.7780    0.0000 C   0  0
   39.2060   -7.3650    0.0000 C   0  0
   38.4910   -7.7780    0.0000 C   0  0
   37.7770   -7.3650    0.0000 C   0  0
   37.0620   -7.7780    0.0000 C   0  0
   36.3480   -7.3650    0.0000 C   0  0
   35.6330   -7.7780    0.0000 C   0  0
   34.9190   -7.3650    0.0000 C   0  0
   34.2040   -7.7780    0.0000 C   0  0
   34.2040   -8.6030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/16:1(9Z))
LMGP01010535

> <Source_Id>
HMDB07936
LMGP01010535

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(15:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14618

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.3050  -15.3040    0.0000 C   0  0
   35.3050  -16.1280    0.0000 C   0  0  1  0  0  0
   34.5910  -16.5410    0.0000 C   0  0
   36.0200  -14.8910    0.0000 O   0  0
   33.8760  -16.1280    0.0000 O   0  0
   36.0200  -16.5410    0.0000 O   0  0
   36.0200  -14.0660    0.0000 P   0  0
   35.1950  -14.0660    0.0000 O   0  0
   36.8450  -14.0660    0.0000 O   0  5
   36.0200  -13.2410    0.0000 O   0  0
   36.7340  -12.8280    0.0000 C   0  0
   36.7340  -12.0040    0.0000 C   0  0
   37.4490  -11.5910    0.0000 N   0  3
   37.8610  -12.3060    0.0000 C   0  0
   37.0360  -10.8760    0.0000 C   0  0
   38.1630  -11.1780    0.0000 C   0  0
   23.1590  -16.5410    0.0000 C   0  0
   23.8740  -16.1280    0.0000 C   0  0
   24.5880  -16.5410    0.0000 C   0  0
   25.3030  -16.1280    0.0000 C   0  0
   26.0170  -16.5410    0.0000 C   0  0
   26.7320  -16.1280    0.0000 C   0  0
   27.4460  -16.5410    0.0000 C   0  0
   28.1600  -16.1280    0.0000 C   0  0
   28.8750  -16.5410    0.0000 C   0  0
   29.5890  -16.1280    0.0000 C   0  0
   30.3040  -16.5410    0.0000 C   0  0
   31.0180  -16.1280    0.0000 C   0  0
   31.7330  -16.5410    0.0000 C   0  0
   32.4470  -16.1280    0.0000 C   0  0
   33.1620  -16.5410    0.0000 C   0  0
   33.1620  -17.3660    0.0000 O   0  0
   48.8800  -16.5410    0.0000 C   0  0
   48.1660  -16.1280    0.0000 C   0  0
   47.4510  -16.5410    0.0000 C   0  0
   46.7370  -16.1280    0.0000 C   0  0
   46.0220  -16.5410    0.0000 C   0  0
   45.3080  -16.1280    0.0000 C   0  0
   44.5930  -16.5410    0.0000 C   0  0
   43.8790  -16.1280    0.0000 C   0  0
   43.1640  -16.5410    0.0000 C   0  0
   42.4500  -16.1280    0.0000 C   0  0
   41.7350  -16.5410    0.0000 C   0  0
   41.0210  -16.1280    0.0000 C   0  0
   40.3060  -16.5410    0.0000 C   0  0
   39.5920  -16.1280    0.0000 C   0  0
   38.8780  -16.5410    0.0000 C   0  0
   38.1630  -16.1280    0.0000 C   0  0
   37.4490  -16.5410    0.0000 C   0  0
   36.7340  -16.1280    0.0000 C   0  0
   36.7340  -15.3040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:0)
LMGP01010539

> <Source_Id>
HMDB07937
LMGP01010539

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(15:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14619

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.3470   -7.8900    0.0000 C   0  0
   31.3470   -7.0650    0.0000 C   0  0  1  0  0  0
   30.6320   -6.6520    0.0000 C   0  0
   30.6320   -8.3020    0.0000 O   0  0
   29.9180   -7.0650    0.0000 O   0  0
   32.0610   -6.6520    0.0000 O   0  0
   30.6320   -9.1270    0.0000 P   0  0
   31.4570   -9.1270    0.0000 O   0  0
   29.8070   -9.1270    0.0000 O   0  5
   30.6320   -9.9520    0.0000 O   0  0
   29.9180  -10.3650    0.0000 C   0  0
   29.9180  -11.1900    0.0000 C   0  0
   29.2040  -11.6020    0.0000 N   0  3
   28.7910  -10.8880    0.0000 C   0  0
   29.6160  -12.3170    0.0000 C   0  0
   28.4890  -12.0150    0.0000 C   0  0
   19.2010   -6.6520    0.0000 C   0  0
   19.9150   -7.0650    0.0000 C   0  0
   20.6300   -6.6520    0.0000 C   0  0
   21.3440   -7.0650    0.0000 C   0  0
   22.0590   -6.6520    0.0000 C   0  0
   22.7730   -7.0650    0.0000 C   0  0
   23.4880   -6.6520    0.0000 C   0  0
   24.2020   -7.0650    0.0000 C   0  0
   24.9170   -6.6520    0.0000 C   0  0
   25.6310   -7.0650    0.0000 C   0  0
   26.3460   -6.6520    0.0000 C   0  0
   27.0600   -7.0650    0.0000 C   0  0
   27.7750   -6.6520    0.0000 C   0  0
   28.4890   -7.0650    0.0000 C   0  0
   29.2040   -6.6520    0.0000 C   0  0
   29.2040   -5.8270    0.0000 O   0  0
   38.4920   -2.9400    0.0000 C   0  0
   39.2060   -3.3520    0.0000 C   0  0
   39.2060   -4.1770    0.0000 C   0  0
   39.9210   -4.5900    0.0000 C   0  0
   39.9210   -5.4150    0.0000 C   0  0
   40.6350   -5.8270    0.0000 C   0  0
   40.6350   -6.6520    0.0000 C   0  0
   39.9210   -7.0650    0.0000 C   0  0
   39.2060   -6.6520    0.0000 C   0  0
   38.4920   -7.0650    0.0000 C   0  0
   37.7770   -6.6520    0.0000 C   0  0
   37.0630   -7.0650    0.0000 C   0  0
   36.3480   -6.6520    0.0000 C   0  0
   35.6340   -7.0650    0.0000 C   0  0
   34.9190   -6.6520    0.0000 C   0  0
   34.2050   -7.0650    0.0000 C   0  0
   33.4900   -6.6520    0.0000 C   0  0
   32.7760   -7.0650    0.0000 C   0  0
   32.7760   -7.8900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:1(11Z))
LMGP01010541

> <Source_Id>
HMDB07938
LMGP01010541

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(15:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14620

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   30.9870   -9.7420    0.0000 C   0  0
   30.9870   -8.9170    0.0000 C   0  0  1  0  0  0
   30.2730   -8.5050    0.0000 C   0  0
   30.2730  -10.1550    0.0000 O   0  0
   29.5580   -8.9170    0.0000 O   0  0
   31.7020   -8.5050    0.0000 O   0  0
   30.2730  -10.9800    0.0000 P   0  0
   31.0980  -10.9800    0.0000 O   0  0
   29.4480  -10.9800    0.0000 O   0  5
   30.2730  -11.8050    0.0000 O   0  0
   29.5580  -12.2170    0.0000 C   0  0
   29.5580  -13.0420    0.0000 C   0  0
   28.8440  -13.4550    0.0000 N   0  3
   28.4310  -12.7400    0.0000 C   0  0
   29.2560  -14.1690    0.0000 C   0  0
   28.1290  -13.8670    0.0000 C   0  0
   18.8410   -8.5050    0.0000 C   0  0
   19.5560   -8.9170    0.0000 C   0  0
   20.2700   -8.5050    0.0000 C   0  0
   20.9840   -8.9170    0.0000 C   0  0
   21.6990   -8.5050    0.0000 C   0  0
   22.4140   -8.9170    0.0000 C   0  0
   23.1280   -8.5050    0.0000 C   0  0
   23.8420   -8.9170    0.0000 C   0  0
   24.5570   -8.5050    0.0000 C   0  0
   25.2710   -8.9170    0.0000 C   0  0
   25.9860   -8.5050    0.0000 C   0  0
   26.7000   -8.9170    0.0000 C   0  0
   27.4150   -8.5050    0.0000 C   0  0
   28.1290   -8.9170    0.0000 C   0  0
   28.8440   -8.5050    0.0000 C   0  0
   28.8440   -7.6800    0.0000 O   0  0
   35.9880   -3.5550    0.0000 C   0  0
   36.7030   -3.9670    0.0000 C   0  0
   36.7030   -4.7920    0.0000 C   0  0
   37.4170   -5.2050    0.0000 C   0  0
   37.4170   -6.0300    0.0000 C   0  0
   38.1320   -6.4420    0.0000 C   0  0
   38.1320   -7.2670    0.0000 C   0  0
   38.8460   -7.6800    0.0000 C   0  0
   38.8460   -8.5050    0.0000 C   0  0
   38.1320   -8.9170    0.0000 C   0  0
   37.4170   -8.5050    0.0000 C   0  0
   36.7030   -8.9170    0.0000 C   0  0
   35.9880   -8.5050    0.0000 C   0  0
   35.2740   -8.9170    0.0000 C   0  0
   34.5600   -8.5050    0.0000 C   0  0
   33.8450   -8.9170    0.0000 C   0  0
   33.1300   -8.5050    0.0000 C   0  0
   32.4160   -8.9170    0.0000 C   0  0
   32.4160   -9.7420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:1(9Z))

> <Source_Id>
HMDB07939

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14621

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.4620   -8.2480    0.0000 C   0  0
   31.4620   -7.4230    0.0000 C   0  0  1  0  0  0
   30.7470   -7.0110    0.0000 C   0  0
   30.7470   -8.6610    0.0000 O   0  0
   30.0330   -7.4230    0.0000 O   0  0
   32.1760   -7.0110    0.0000 O   0  0
   30.7470   -9.4860    0.0000 P   0  0
   31.5720   -9.4860    0.0000 O   0  0
   29.9220   -9.4860    0.0000 O   0  5
   30.7470  -10.3110    0.0000 O   0  0
   30.0330  -10.7230    0.0000 C   0  0
   30.0330  -11.5480    0.0000 C   0  0
   29.3180  -11.9610    0.0000 N   0  3
   28.9060  -11.2460    0.0000 C   0  0
   29.7310  -12.6750    0.0000 C   0  0
   28.6040  -12.3730    0.0000 C   0  0
   19.3160   -7.0110    0.0000 C   0  0
   20.0300   -7.4230    0.0000 C   0  0
   20.7450   -7.0110    0.0000 C   0  0
   21.4590   -7.4230    0.0000 C   0  0
   22.1740   -7.0110    0.0000 C   0  0
   22.8880   -7.4230    0.0000 C   0  0
   23.6030   -7.0110    0.0000 C   0  0
   24.3170   -7.4230    0.0000 C   0  0
   25.0320   -7.0110    0.0000 C   0  0
   25.7460   -7.4230    0.0000 C   0  0
   26.4600   -7.0110    0.0000 C   0  0
   27.1750   -7.4230    0.0000 C   0  0
   27.8890   -7.0110    0.0000 C   0  0
   28.6040   -7.4230    0.0000 C   0  0
   29.3180   -7.0110    0.0000 C   0  0
   29.3180   -6.1860    0.0000 O   0  0
   36.4630   -4.5360    0.0000 C   0  0
   37.1780   -4.9480    0.0000 C   0  0
   37.8920   -4.5360    0.0000 C   0  0
   38.6060   -4.9480    0.0000 C   0  0
   39.3210   -4.5360    0.0000 C   0  0
   40.0350   -4.9480    0.0000 C   0  0
   40.0350   -5.7730    0.0000 C   0  0
   39.3210   -6.1860    0.0000 C   0  0
   39.3210   -7.0110    0.0000 C   0  0
   38.6060   -7.4230    0.0000 C   0  0
   37.8920   -7.0110    0.0000 C   0  0
   37.1780   -7.4230    0.0000 C   0  0
   36.4630   -7.0110    0.0000 C   0  0
   35.7490   -7.4230    0.0000 C   0  0
   35.0340   -7.0110    0.0000 C   0  0
   34.3200   -7.4230    0.0000 C   0  0
   33.6050   -7.0110    0.0000 C   0  0
   32.8910   -7.4230    0.0000 C   0  0
   32.8910   -8.2480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:2(9Z,12Z))
LMGP01010543

> <Source_Id>
HMDB07940
LMGP01010543

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(15:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14622

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   12.4780  -16.1980    0.0000 C   0  0
   11.7630  -16.6100    0.0000 C   0  0  1  0  0  0
   11.0480  -16.1980    0.0000 C   0  0
   13.1920  -16.6100    0.0000 O   0  0
   10.3340  -16.6100    0.0000 O   0  0
   11.7630  -17.4350    0.0000 O   0  0
   13.9060  -16.1980    0.0000 P   0  0
   14.3190  -16.9120    0.0000 O   0  0
   13.4940  -15.4830    0.0000 O   0  5
   14.6210  -15.7850    0.0000 O   0  0
   15.3350  -16.1980    0.0000 C   0  0
   16.0500  -15.7850    0.0000 C   0  0
   16.7640  -16.1980    0.0000 N   0  3
   17.1770  -15.4830    0.0000 C   0  0
   17.4790  -16.6100    0.0000 C   0  0
   16.3520  -16.9120    0.0000 C   0  0
   -0.3830  -16.1980    0.0000 C   0  0
    0.3320  -16.6100    0.0000 C   0  0
    1.0460  -16.1980    0.0000 C   0  0
    1.7600  -16.6100    0.0000 C   0  0
    2.4750  -16.1980    0.0000 C   0  0
    3.1890  -16.6100    0.0000 C   0  0
    3.9040  -16.1980    0.0000 C   0  0
    4.6180  -16.6100    0.0000 C   0  0
    5.3330  -16.1980    0.0000 C   0  0
    6.0470  -16.6100    0.0000 C   0  0
    6.7620  -16.1980    0.0000 C   0  0
    7.4760  -16.6100    0.0000 C   0  0
    8.1910  -16.1980    0.0000 C   0  0
    8.9050  -16.6100    0.0000 C   0  0
    9.6200  -16.1980    0.0000 C   0  0
    9.6200  -15.3720    0.0000 O   0  0
   13.9060  -18.6720    0.0000 C   0  0
   14.6210  -19.0850    0.0000 C   0  0
   15.3350  -18.6720    0.0000 C   0  0
   16.0500  -19.0850    0.0000 C   0  0
   16.7640  -18.6720    0.0000 C   0  0
   17.4790  -19.0850    0.0000 C   0  0
   17.4790  -19.9100    0.0000 C   0  0
   16.7640  -20.3220    0.0000 C   0  0
   16.7640  -21.1480    0.0000 C   0  0
   16.0500  -21.5600    0.0000 C   0  0
   15.3350  -21.1480    0.0000 C   0  0
   14.6210  -21.5600    0.0000 C   0  0
   13.9060  -21.1480    0.0000 C   0  0
   13.9060  -20.3220    0.0000 C   0  0
   13.1920  -19.9100    0.0000 C   0  0
   13.1920  -19.0850    0.0000 C   0  0
   12.4780  -18.6720    0.0000 C   0  0
   12.4780  -17.8480    0.0000 C   0  0
   13.1920  -17.4350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB07941

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14623

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.8560   -8.5400    0.0000 C   0  0
   31.8560   -7.7150    0.0000 C   0  0  1  0  0  0
   31.1420   -7.3030    0.0000 C   0  0
   31.1420   -8.9530    0.0000 O   0  0
   30.4270   -7.7150    0.0000 O   0  0
   32.5710   -7.3030    0.0000 O   0  0
   31.1420   -9.7780    0.0000 P   0  0
   31.9670   -9.7780    0.0000 O   0  0
   30.3170   -9.7780    0.0000 O   0  5
   31.1420  -10.6030    0.0000 O   0  0
   30.4270  -11.0150    0.0000 C   0  0
   30.4270  -11.8400    0.0000 C   0  0
   29.7130  -12.2530    0.0000 N   0  3
   29.3000  -11.5380    0.0000 C   0  0
   30.1250  -12.9670    0.0000 C   0  0
   28.9980  -12.6650    0.0000 C   0  0
   19.7100   -7.3030    0.0000 C   0  0
   20.4250   -7.7150    0.0000 C   0  0
   21.1390   -7.3030    0.0000 C   0  0
   21.8540   -7.7150    0.0000 C   0  0
   22.5680   -7.3030    0.0000 C   0  0
   23.2830   -7.7150    0.0000 C   0  0
   23.9970   -7.3030    0.0000 C   0  0
   24.7120   -7.7150    0.0000 C   0  0
   25.4260   -7.3030    0.0000 C   0  0
   26.1410   -7.7150    0.0000 C   0  0
   26.8550   -7.3030    0.0000 C   0  0
   27.5700   -7.7150    0.0000 C   0  0
   28.2840   -7.3030    0.0000 C   0  0
   28.9980   -7.7150    0.0000 C   0  0
   29.7130   -7.3030    0.0000 C   0  0
   29.7130   -6.4780    0.0000 O   0  0
   37.5720   -3.5900    0.0000 C   0  0
   38.2870   -4.0030    0.0000 C   0  0
   39.0010   -3.5900    0.0000 C   0  0
   39.7160   -4.0030    0.0000 C   0  0
   39.7160   -4.8280    0.0000 C   0  0
   40.4300   -5.2400    0.0000 C   0  0
   40.4300   -6.0650    0.0000 C   0  0
   39.7160   -6.4780    0.0000 C   0  0
   39.7160   -7.3030    0.0000 C   0  0
   39.0010   -7.7150    0.0000 C   0  0
   38.2870   -7.3030    0.0000 C   0  0
   37.5720   -7.7150    0.0000 C   0  0
   36.8580   -7.3030    0.0000 C   0  0
   36.1430   -7.7150    0.0000 C   0  0
   35.4290   -7.3030    0.0000 C   0  0
   34.7140   -7.7150    0.0000 C   0  0
   34.0000   -7.3030    0.0000 C   0  0
   33.2850   -7.7150    0.0000 C   0  0
   33.2850   -8.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB07942

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14624

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   14.9320  -17.7160    0.0000 C   0  0
   14.2170  -18.1290    0.0000 C   0  0  1  0  0  0
   13.5030  -17.7160    0.0000 C   0  0
   15.6460  -18.1290    0.0000 O   0  0
   12.7880  -18.1290    0.0000 O   0  0
   14.2170  -18.9540    0.0000 O   0  0
   16.3610  -17.7160    0.0000 P   0  0
   16.7730  -18.4310    0.0000 O   0  0
   15.9480  -17.0020    0.0000 O   0  5
   17.0750  -17.3040    0.0000 O   0  0
   17.7900  -17.7160    0.0000 C   0  0
   18.5040  -17.3040    0.0000 C   0  0
   19.2190  -17.7160    0.0000 N   0  3
   19.6310  -17.0020    0.0000 C   0  0
   19.9330  -18.1290    0.0000 C   0  0
   18.8060  -18.4310    0.0000 C   0  0
    2.0710  -17.7160    0.0000 C   0  0
    2.7860  -18.1290    0.0000 C   0  0
    3.5000  -17.7160    0.0000 C   0  0
    4.2150  -18.1290    0.0000 C   0  0
    4.9290  -17.7160    0.0000 C   0  0
    5.6440  -18.1290    0.0000 C   0  0
    6.3580  -17.7160    0.0000 C   0  0
    7.0730  -18.1290    0.0000 C   0  0
    7.7870  -17.7160    0.0000 C   0  0
    8.5020  -18.1290    0.0000 C   0  0
    9.2160  -17.7160    0.0000 C   0  0
    9.9310  -18.1290    0.0000 C   0  0
   10.6450  -17.7160    0.0000 C   0  0
   11.3600  -18.1290    0.0000 C   0  0
   12.0740  -17.7160    0.0000 C   0  0
   12.0740  -16.8910    0.0000 O   0  0
   17.0750  -18.9540    0.0000 C   0  0
   17.7900  -19.3660    0.0000 C   0  0
   18.5040  -18.9540    0.0000 C   0  0
   19.2190  -19.3660    0.0000 C   0  0
   19.2190  -20.1910    0.0000 C   0  0
   19.9330  -20.6040    0.0000 C   0  0
   19.9330  -21.4290    0.0000 C   0  0
   19.2190  -21.8410    0.0000 C   0  0
   19.2190  -22.6660    0.0000 C   0  0
   18.5040  -23.0790    0.0000 C   0  0
   17.7900  -22.6660    0.0000 C   0  0
   17.0750  -23.0790    0.0000 C   0  0
   16.3610  -22.6660    0.0000 C   0  0
   16.3610  -21.8410    0.0000 C   0  0
   15.6460  -21.4290    0.0000 C   0  0
   15.6460  -20.6040    0.0000 C   0  0
   14.9320  -20.1910    0.0000 C   0  0
   14.9320  -19.3660    0.0000 C   0  0
   15.6460  -18.9540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB07943

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14625

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.1490  -17.1540    0.0000 C   0  0
   35.1490  -17.9790    0.0000 C   0  0  1  0  0  0
   34.4350  -18.3920    0.0000 C   0  0
   35.8640  -16.7420    0.0000 O   0  0
   33.7200  -17.9790    0.0000 O   0  0
   35.8640  -18.3920    0.0000 O   0  0
   35.8640  -15.9170    0.0000 P   0  0
   35.0390  -15.9170    0.0000 O   0  0
   36.6890  -15.9170    0.0000 O   0  5
   35.8640  -15.0920    0.0000 O   0  0
   36.5780  -14.6790    0.0000 C   0  0
   36.5780  -13.8540    0.0000 C   0  0
   37.2930  -13.4420    0.0000 N   0  3
   37.7050  -14.1560    0.0000 C   0  0
   36.8800  -12.7270    0.0000 C   0  0
   38.0070  -13.0290    0.0000 C   0  0
   23.0030  -18.3920    0.0000 C   0  0
   23.7180  -17.9790    0.0000 C   0  0
   24.4320  -18.3920    0.0000 C   0  0
   25.1470  -17.9790    0.0000 C   0  0
   25.8610  -18.3920    0.0000 C   0  0
   26.5760  -17.9790    0.0000 C   0  0
   27.2900  -18.3920    0.0000 C   0  0
   28.0040  -17.9790    0.0000 C   0  0
   28.7190  -18.3920    0.0000 C   0  0
   29.4340  -17.9790    0.0000 C   0  0
   30.1480  -18.3920    0.0000 C   0  0
   30.8620  -17.9790    0.0000 C   0  0
   31.5770  -18.3920    0.0000 C   0  0
   32.2910  -17.9790    0.0000 C   0  0
   33.0060  -18.3920    0.0000 C   0  0
   33.0060  -19.2170    0.0000 O   0  0
   50.1530  -18.3920    0.0000 C   0  0
   49.4390  -17.9790    0.0000 C   0  0
   48.7240  -18.3920    0.0000 C   0  0
   48.0100  -17.9790    0.0000 C   0  0
   47.2950  -18.3920    0.0000 C   0  0
   46.5810  -17.9790    0.0000 C   0  0
   45.8660  -18.3920    0.0000 C   0  0
   45.1520  -17.9790    0.0000 C   0  0
   44.4370  -18.3920    0.0000 C   0  0
   43.7230  -17.9790    0.0000 C   0  0
   43.0080  -18.3920    0.0000 C   0  0
   42.2940  -17.9790    0.0000 C   0  0
   41.5800  -18.3920    0.0000 C   0  0
   40.8650  -17.9790    0.0000 C   0  0
   40.1500  -18.3920    0.0000 C   0  0
   39.4360  -17.9790    0.0000 C   0  0
   38.7220  -18.3920    0.0000 C   0  0
   38.0070  -17.9790    0.0000 C   0  0
   37.2930  -18.3920    0.0000 C   0  0
   36.5780  -17.9790    0.0000 C   0  0
   36.5780  -17.1540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:0)

> <Source_Id>
HMDB07944

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14626

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   32.8700   -9.9700    0.0000 C   0  0
   32.8700   -9.1450    0.0000 C   0  0  1  0  0  0
   32.1560   -8.7320    0.0000 C   0  0
   32.1560  -10.3820    0.0000 O   0  0
   31.4410   -9.1450    0.0000 O   0  0
   33.5840   -8.7320    0.0000 O   0  0
   32.1560  -11.2070    0.0000 P   0  0
   32.9810  -11.2070    0.0000 O   0  0
   31.3310  -11.2070    0.0000 O   0  5
   32.1560  -12.0320    0.0000 O   0  0
   31.4410  -12.4450    0.0000 C   0  0
   31.4410  -13.2700    0.0000 C   0  0
   30.7270  -13.6820    0.0000 N   0  3
   30.3140  -12.9680    0.0000 C   0  0
   31.1390  -14.3970    0.0000 C   0  0
   30.0120  -14.0950    0.0000 C   0  0
   20.7240   -8.7320    0.0000 C   0  0
   21.4380   -9.1450    0.0000 C   0  0
   22.1530   -8.7320    0.0000 C   0  0
   22.8680   -9.1450    0.0000 C   0  0
   23.5820   -8.7320    0.0000 C   0  0
   24.2960   -9.1450    0.0000 C   0  0
   25.0110   -8.7320    0.0000 C   0  0
   25.7250   -9.1450    0.0000 C   0  0
   26.4400   -8.7320    0.0000 C   0  0
   27.1540   -9.1450    0.0000 C   0  0
   27.8690   -8.7320    0.0000 C   0  0
   28.5830   -9.1450    0.0000 C   0  0
   29.2980   -8.7320    0.0000 C   0  0
   30.0120   -9.1450    0.0000 C   0  0
   30.7270   -8.7320    0.0000 C   0  0
   30.7270   -7.9070    0.0000 O   0  0
   39.3000   -3.7820    0.0000 C   0  0
   40.0150   -4.1950    0.0000 C   0  0
   40.0150   -5.0200    0.0000 C   0  0
   40.7290   -5.4320    0.0000 C   0  0
   40.7290   -6.2570    0.0000 C   0  0
   41.4440   -6.6700    0.0000 C   0  0
   41.4440   -7.4950    0.0000 C   0  0
   42.1580   -7.9070    0.0000 C   0  0
   42.1580   -8.7320    0.0000 C   0  0
   41.4440   -9.1450    0.0000 C   0  0
   40.7290   -8.7320    0.0000 C   0  0
   40.0150   -9.1450    0.0000 C   0  0
   39.3000   -8.7320    0.0000 C   0  0
   38.5860   -9.1450    0.0000 C   0  0
   37.8710   -8.7320    0.0000 C   0  0
   37.1570   -9.1450    0.0000 C   0  0
   36.4420   -8.7320    0.0000 C   0  0
   35.7280   -9.1450    0.0000 C   0  0
   35.0140   -8.7320    0.0000 C   0  0
   34.2990   -9.1450    0.0000 C   0  0
   34.2990   -9.9700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:1(11Z))

> <Source_Id>
HMDB07945

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14627

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   32.8140   -9.0350    0.0000 C   0  0
   32.8140   -8.2100    0.0000 C   0  0  1  0  0  0
   32.1000   -7.7980    0.0000 C   0  0
   32.1000   -9.4480    0.0000 O   0  0
   31.3860   -8.2100    0.0000 O   0  0
   33.5290   -7.7980    0.0000 O   0  0
   32.1000  -10.2730    0.0000 P   0  0
   32.9250  -10.2730    0.0000 O   0  0
   31.2750  -10.2730    0.0000 O   0  5
   32.1000  -11.0980    0.0000 O   0  0
   31.3860  -11.5100    0.0000 C   0  0
   31.3860  -12.3350    0.0000 C   0  0
   30.6710  -12.7480    0.0000 N   0  3
   30.2590  -12.0330    0.0000 C   0  0
   31.0840  -13.4620    0.0000 C   0  0
   29.9570  -13.1600    0.0000 C   0  0
   20.6680   -7.7980    0.0000 C   0  0
   21.3830   -8.2100    0.0000 C   0  0
   22.0980   -7.7980    0.0000 C   0  0
   22.8120   -8.2100    0.0000 C   0  0
   23.5260   -7.7980    0.0000 C   0  0
   24.2410   -8.2100    0.0000 C   0  0
   24.9550   -7.7980    0.0000 C   0  0
   25.6700   -8.2100    0.0000 C   0  0
   26.3840   -7.7980    0.0000 C   0  0
   27.0990   -8.2100    0.0000 C   0  0
   27.8130   -7.7980    0.0000 C   0  0
   28.5280   -8.2100    0.0000 C   0  0
   29.2420   -7.7980    0.0000 C   0  0
   29.9570   -8.2100    0.0000 C   0  0
   30.6710   -7.7980    0.0000 C   0  0
   30.6710   -6.9730    0.0000 O   0  0
   39.2450   -5.3230    0.0000 C   0  0
   39.9590   -5.7350    0.0000 C   0  0
   40.6740   -5.3230    0.0000 C   0  0
   41.3880   -5.7350    0.0000 C   0  0
   42.1030   -5.3230    0.0000 C   0  0
   42.8170   -5.7350    0.0000 C   0  0
   42.8170   -6.5600    0.0000 C   0  0
   42.1030   -6.9730    0.0000 C   0  0
   42.1030   -7.7980    0.0000 C   0  0
   41.3880   -8.2100    0.0000 C   0  0
   40.6740   -7.7980    0.0000 C   0  0
   39.9590   -8.2100    0.0000 C   0  0
   39.2450   -7.7980    0.0000 C   0  0
   38.5300   -8.2100    0.0000 C   0  0
   37.8160   -7.7980    0.0000 C   0  0
   37.1010   -8.2100    0.0000 C   0  0
   36.3870   -7.7980    0.0000 C   0  0
   35.6720   -8.2100    0.0000 C   0  0
   34.9580   -7.7980    0.0000 C   0  0
   34.2440   -8.2100    0.0000 C   0  0
   34.2440   -9.0350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:2(11Z,14Z))

> <Source_Id>
HMDB07946

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14628

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   14.2820  -14.7800    0.0000 C   0  0
   13.5680  -15.1920    0.0000 C   0  0  1  0  0  0
   12.8530  -14.7800    0.0000 C   0  0
   14.9970  -15.1920    0.0000 O   0  0
   12.1390  -15.1920    0.0000 O   0  0
   13.5680  -16.0170    0.0000 O   0  0
   15.7110  -14.7800    0.0000 P   0  0
   16.1240  -15.4940    0.0000 O   0  0
   15.2990  -14.0650    0.0000 O   0  5
   16.4260  -14.3670    0.0000 O   0  0
   17.1400  -14.7800    0.0000 C   0  0
   17.8540  -14.3670    0.0000 C   0  0
   18.5690  -14.7800    0.0000 N   0  3
   18.9820  -14.0650    0.0000 C   0  0
   19.2830  -15.1920    0.0000 C   0  0
   18.1560  -15.4940    0.0000 C   0  0
    1.4220  -14.7800    0.0000 C   0  0
    2.1360  -15.1920    0.0000 C   0  0
    2.8510  -14.7800    0.0000 C   0  0
    3.5650  -15.1920    0.0000 C   0  0
    4.2800  -14.7800    0.0000 C   0  0
    4.9940  -15.1920    0.0000 C   0  0
    5.7080  -14.7800    0.0000 C   0  0
    6.4230  -15.1920    0.0000 C   0  0
    7.1370  -14.7800    0.0000 C   0  0
    7.8520  -15.1920    0.0000 C   0  0
    8.5660  -14.7800    0.0000 C   0  0
    9.2810  -15.1920    0.0000 C   0  0
    9.9950  -14.7800    0.0000 C   0  0
   10.7100  -15.1920    0.0000 C   0  0
   11.4240  -14.7800    0.0000 C   0  0
   11.4240  -13.9550    0.0000 O   0  0
   19.9980  -19.7300    0.0000 C   0  0
   19.2830  -20.1420    0.0000 C   0  0
   18.5690  -19.7300    0.0000 C   0  0
   17.8540  -20.1420    0.0000 C   0  0
   17.1400  -19.7300    0.0000 C   0  0
   16.4260  -20.1420    0.0000 C   0  0
   15.7110  -19.7300    0.0000 C   0  0
   14.9970  -20.1420    0.0000 C   0  0
   14.9970  -20.9670    0.0000 C   0  0
   14.2820  -21.3800    0.0000 C   0  0
   13.5680  -20.9670    0.0000 C   0  0
   12.8530  -21.3800    0.0000 C   0  0
   12.1390  -20.9670    0.0000 C   0  0
   12.1390  -20.1420    0.0000 C   0  0
   11.4240  -19.7300    0.0000 C   0  0
   11.4240  -18.9050    0.0000 C   0  0
   12.1390  -18.4920    0.0000 C   0  0
   12.1390  -17.6670    0.0000 C   0  0
   12.8530  -17.2550    0.0000 C   0  0
   12.8530  -16.4300    0.0000 C   0  0
   12.1390  -16.0170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB07947

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14629

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.9220  -15.8960    0.0000 C   0  0
   33.9220  -16.7210    0.0000 C   0  0  1  0  0  0
   33.2070  -17.1340    0.0000 C   0  0
   34.6360  -15.4840    0.0000 O   0  0
   32.4930  -16.7210    0.0000 O   0  0
   34.6360  -17.1340    0.0000 O   0  0
   34.6360  -14.6590    0.0000 P   0  0
   33.8110  -14.6590    0.0000 O   0  0
   35.4610  -14.6590    0.0000 O   0  5
   34.6360  -13.8340    0.0000 O   0  0
   35.3500  -13.4210    0.0000 C   0  0
   35.3500  -12.5960    0.0000 C   0  0
   36.0650  -12.1840    0.0000 N   0  3
   36.4780  -12.8980    0.0000 C   0  0
   35.6520  -11.4690    0.0000 C   0  0
   36.7790  -11.7710    0.0000 C   0  0
   21.7760  -17.1340    0.0000 C   0  0
   22.4900  -16.7210    0.0000 C   0  0
   23.2040  -17.1340    0.0000 C   0  0
   23.9190  -16.7210    0.0000 C   0  0
   24.6330  -17.1340    0.0000 C   0  0
   25.3480  -16.7210    0.0000 C   0  0
   26.0620  -17.1340    0.0000 C   0  0
   26.7770  -16.7210    0.0000 C   0  0
   27.4910  -17.1340    0.0000 C   0  0
   28.2060  -16.7210    0.0000 C   0  0
   28.9200  -17.1340    0.0000 C   0  0
   29.6350  -16.7210    0.0000 C   0  0
   30.3490  -17.1340    0.0000 C   0  0
   31.0640  -16.7210    0.0000 C   0  0
   31.7780  -17.1340    0.0000 C   0  0
   31.7780  -17.9590    0.0000 O   0  0
   38.2080  -15.8960    0.0000 C   0  0
   38.9230  -15.4840    0.0000 C   0  0
   38.9230  -14.6590    0.0000 C   0  0
   39.6370  -14.2460    0.0000 C   0  0
   39.6370  -13.4210    0.0000 C   0  0
   40.3520  -13.0090    0.0000 C   0  0
   41.0660  -13.4210    0.0000 C   0  0
   41.0660  -14.2460    0.0000 C   0  0
   41.7810  -14.6590    0.0000 C   0  0
   41.7810  -15.4840    0.0000 C   0  0
   41.0660  -15.8960    0.0000 C   0  0
   41.0660  -16.7210    0.0000 C   0  0
   40.3520  -17.1340    0.0000 C   0  0
   39.6370  -16.7210    0.0000 C   0  0
   38.9230  -17.1340    0.0000 C   0  0
   38.2080  -16.7210    0.0000 C   0  0
   37.4940  -17.1340    0.0000 C   0  0
   36.7790  -16.7210    0.0000 C   0  0
   36.0650  -17.1340    0.0000 C   0  0
   35.3500  -16.7210    0.0000 C   0  0
   35.3500  -15.8960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB07948

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14630

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   15.2110  -13.3160    0.0000 C   0  0
   14.4960  -13.7290    0.0000 C   0  0  1  0  0  0
   13.7820  -13.3160    0.0000 C   0  0
   15.9250  -13.7290    0.0000 O   0  0
   13.0670  -13.7290    0.0000 O   0  0
   14.4960  -14.5540    0.0000 O   0  0
   16.6400  -13.3160    0.0000 P   0  0
   17.0520  -14.0310    0.0000 O   0  0
   16.2270  -12.6020    0.0000 O   0  5
   17.3540  -12.9040    0.0000 O   0  0
   18.0680  -13.3160    0.0000 C   0  0
   18.7830  -12.9040    0.0000 C   0  0
   19.4970  -13.3160    0.0000 N   0  3
   19.9100  -12.6020    0.0000 C   0  0
   20.2120  -13.7290    0.0000 C   0  0
   19.0850  -14.0310    0.0000 C   0  0
    2.3500  -13.3160    0.0000 C   0  0
    3.0650  -13.7290    0.0000 C   0  0
    3.7790  -13.3160    0.0000 C   0  0
    4.4940  -13.7290    0.0000 C   0  0
    5.2080  -13.3160    0.0000 C   0  0
    5.9220  -13.7290    0.0000 C   0  0
    6.6370  -13.3160    0.0000 C   0  0
    7.3510  -13.7290    0.0000 C   0  0
    8.0660  -13.3160    0.0000 C   0  0
    8.7800  -13.7290    0.0000 C   0  0
    9.4950  -13.3160    0.0000 C   0  0
   10.2090  -13.7290    0.0000 C   0  0
   10.9240  -13.3160    0.0000 C   0  0
   11.6380  -13.7290    0.0000 C   0  0
   12.3530  -13.3160    0.0000 C   0  0
   12.3530  -12.4920    0.0000 O   0  0
   13.7820  -18.2660    0.0000 C   0  0
   13.7820  -17.4420    0.0000 C   0  0
   14.4960  -17.0290    0.0000 C   0  0
   15.2110  -17.4420    0.0000 C   0  0
   15.9250  -17.0290    0.0000 C   0  0
   16.6400  -17.4420    0.0000 C   0  0
   16.6400  -18.2660    0.0000 C   0  0
   15.9250  -18.6790    0.0000 C   0  0
   15.9250  -19.5040    0.0000 C   0  0
   15.2110  -19.9160    0.0000 C   0  0
   14.4960  -19.5040    0.0000 C   0  0
   13.7820  -19.9160    0.0000 C   0  0
   13.0670  -19.5040    0.0000 C   0  0
   13.0670  -18.6790    0.0000 C   0  0
   12.3530  -18.2660    0.0000 C   0  0
   12.3530  -17.4420    0.0000 C   0  0
   13.0670  -17.0290    0.0000 C   0  0
   13.0670  -16.2040    0.0000 C   0  0
   13.7820  -15.7920    0.0000 C   0  0
   13.7820  -14.9660    0.0000 C   0  0
   13.0670  -14.5540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB07949

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14631

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.8790  -16.9480    0.0000 C   0  0
   34.8790  -17.7730    0.0000 C   0  0  1  0  0  0
   34.1640  -18.1850    0.0000 C   0  0
   35.5930  -16.5350    0.0000 O   0  0
   33.4500  -17.7730    0.0000 O   0  0
   35.5930  -18.1850    0.0000 O   0  0
   35.5930  -15.7100    0.0000 P   0  0
   34.7680  -15.7100    0.0000 O   0  0
   36.4180  -15.7100    0.0000 O   0  5
   35.5930  -14.8850    0.0000 O   0  0
   36.3080  -14.4730    0.0000 C   0  0
   36.3080  -13.6480    0.0000 C   0  0
   37.0220  -13.2350    0.0000 N   0  3
   37.4340  -13.9500    0.0000 C   0  0
   36.6100  -12.5210    0.0000 C   0  0
   37.7360  -12.8230    0.0000 C   0  0
   22.7320  -18.1850    0.0000 C   0  0
   23.4470  -17.7730    0.0000 C   0  0
   24.1620  -18.1850    0.0000 C   0  0
   24.8760  -17.7730    0.0000 C   0  0
   25.5900  -18.1850    0.0000 C   0  0
   26.3050  -17.7730    0.0000 C   0  0
   27.0190  -18.1850    0.0000 C   0  0
   27.7340  -17.7730    0.0000 C   0  0
   28.4480  -18.1850    0.0000 C   0  0
   29.1630  -17.7730    0.0000 C   0  0
   29.8770  -18.1850    0.0000 C   0  0
   30.5920  -17.7730    0.0000 C   0  0
   31.3060  -18.1850    0.0000 C   0  0
   32.0210  -17.7730    0.0000 C   0  0
   32.7350  -18.1850    0.0000 C   0  0
   32.7350  -19.0100    0.0000 O   0  0
   38.4510  -15.7100    0.0000 C   0  0
   39.1650  -15.2980    0.0000 C   0  0
   39.1650  -14.4730    0.0000 C   0  0
   39.8800  -14.0600    0.0000 C   0  0
   40.5940  -14.4730    0.0000 C   0  0
   41.3090  -14.0600    0.0000 C   0  0
   42.0230  -14.4730    0.0000 C   0  0
   42.0230  -15.2980    0.0000 C   0  0
   42.7380  -15.7100    0.0000 C   0  0
   42.7380  -16.5350    0.0000 C   0  0
   42.0230  -16.9480    0.0000 C   0  0
   42.0230  -17.7730    0.0000 C   0  0
   41.3090  -18.1850    0.0000 C   0  0
   40.5940  -17.7730    0.0000 C   0  0
   39.8800  -18.1850    0.0000 C   0  0
   39.1650  -17.7730    0.0000 C   0  0
   38.4510  -18.1850    0.0000 C   0  0
   37.7360  -17.7730    0.0000 C   0  0
   37.0220  -18.1850    0.0000 C   0  0
   36.3080  -17.7730    0.0000 C   0  0
   36.3080  -16.9480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07950

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14632

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   15.0860  -15.1520    0.0000 C   0  0
   14.3720  -15.5650    0.0000 C   0  0  1  0  0  0
   13.6580  -15.1520    0.0000 C   0  0
   15.8010  -15.5650    0.0000 O   0  0
   12.9430  -15.5650    0.0000 O   0  0
   14.3720  -16.3900    0.0000 O   0  0
   16.5150  -15.1520    0.0000 P   0  0
   16.9280  -15.8670    0.0000 O   0  0
   16.1030  -14.4380    0.0000 O   0  5
   17.2300  -14.7400    0.0000 O   0  0
   17.9440  -15.1520    0.0000 C   0  0
   18.6590  -14.7400    0.0000 C   0  0
   19.3730  -15.1520    0.0000 N   0  3
   19.7860  -14.4380    0.0000 C   0  0
   20.0880  -15.5650    0.0000 C   0  0
   18.9610  -15.8670    0.0000 C   0  0
    2.2260  -15.1520    0.0000 C   0  0
    2.9400  -15.5650    0.0000 C   0  0
    3.6550  -15.1520    0.0000 C   0  0
    4.3690  -15.5650    0.0000 C   0  0
    5.0840  -15.1520    0.0000 C   0  0
    5.7980  -15.5650    0.0000 C   0  0
    6.5130  -15.1520    0.0000 C   0  0
    7.2270  -15.5650    0.0000 C   0  0
    7.9420  -15.1520    0.0000 C   0  0
    8.6560  -15.5650    0.0000 C   0  0
    9.3710  -15.1520    0.0000 C   0  0
   10.0850  -15.5650    0.0000 C   0  0
   10.8000  -15.1520    0.0000 C   0  0
   11.5140  -15.5650    0.0000 C   0  0
   12.2280  -15.1520    0.0000 C   0  0
   12.2280  -14.3280    0.0000 O   0  0
   14.3720  -18.8650    0.0000 C   0  0
   14.3720  -18.0400    0.0000 C   0  0
   15.0860  -17.6280    0.0000 C   0  0
   15.8010  -18.0400    0.0000 C   0  0
   15.8010  -18.8650    0.0000 C   0  0
   16.5150  -19.2780    0.0000 C   0  0
   16.5150  -20.1020    0.0000 C   0  0
   15.8010  -20.5150    0.0000 C   0  0
   15.8010  -21.3400    0.0000 C   0  0
   15.0860  -21.7520    0.0000 C   0  0
   14.3720  -21.3400    0.0000 C   0  0
   13.6580  -21.7520    0.0000 C   0  0
   12.9430  -21.3400    0.0000 C   0  0
   12.9430  -20.5150    0.0000 C   0  0
   12.2280  -20.1020    0.0000 C   0  0
   12.2280  -19.2780    0.0000 C   0  0
   12.9430  -18.8650    0.0000 C   0  0
   12.9430  -18.0400    0.0000 C   0  0
   13.6580  -17.6280    0.0000 C   0  0
   13.6580  -16.8020    0.0000 C   0  0
   12.9430  -16.3900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07951

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14633

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.3930   -7.9670    0.0000 C   0  0
   33.3930   -7.1420    0.0000 C   0  0  1  0  0  0
   32.6790   -6.7300    0.0000 C   0  0
   32.6790   -8.3800    0.0000 O   0  0
   31.9640   -7.1420    0.0000 O   0  0
   34.1080   -6.7300    0.0000 O   0  0
   32.6790   -9.2050    0.0000 P   0  0
   33.5040   -9.2050    0.0000 O   0  0
   31.8540   -9.2050    0.0000 O   0  5
   32.6790  -10.0300    0.0000 O   0  0
   31.9640  -10.4420    0.0000 C   0  0
   31.9640  -11.2670    0.0000 C   0  0
   31.2500  -11.6800    0.0000 N   0  3
   30.8380  -10.9650    0.0000 C   0  0
   31.6620  -12.3940    0.0000 C   0  0
   30.5360  -12.0920    0.0000 C   0  0
   21.2470   -6.7300    0.0000 C   0  0
   21.9620   -7.1420    0.0000 C   0  0
   22.6760   -6.7300    0.0000 C   0  0
   23.3910   -7.1420    0.0000 C   0  0
   24.1050   -6.7300    0.0000 C   0  0
   24.8200   -7.1420    0.0000 C   0  0
   25.5340   -6.7300    0.0000 C   0  0
   26.2490   -7.1420    0.0000 C   0  0
   26.9630   -6.7300    0.0000 C   0  0
   27.6780   -7.1420    0.0000 C   0  0
   28.3920   -6.7300    0.0000 C   0  0
   29.1060   -7.1420    0.0000 C   0  0
   29.8210   -6.7300    0.0000 C   0  0
   30.5360   -7.1420    0.0000 C   0  0
   31.2500   -6.7300    0.0000 C   0  0
   31.2500   -5.9050    0.0000 O   0  0
   41.2530   -1.7800    0.0000 C   0  0
   41.9670   -2.1920    0.0000 C   0  0
   41.9670   -3.0170    0.0000 C   0  0
   42.6820   -3.4300    0.0000 C   0  0
   42.6820   -4.2550    0.0000 C   0  0
   43.3960   -4.6670    0.0000 C   0  0
   43.3960   -5.4920    0.0000 C   0  0
   44.1100   -5.9050    0.0000 C   0  0
   44.1100   -6.7300    0.0000 C   0  0
   43.3960   -7.1420    0.0000 C   0  0
   42.6820   -6.7300    0.0000 C   0  0
   41.9670   -7.1420    0.0000 C   0  0
   41.2530   -6.7300    0.0000 C   0  0
   40.5380   -7.1420    0.0000 C   0  0
   39.8240   -6.7300    0.0000 C   0  0
   39.1090   -7.1420    0.0000 C   0  0
   38.3950   -6.7300    0.0000 C   0  0
   37.6800   -7.1420    0.0000 C   0  0
   36.9660   -6.7300    0.0000 C   0  0
   36.2510   -7.1420    0.0000 C   0  0
   35.5370   -6.7300    0.0000 C   0  0
   34.8220   -7.1420    0.0000 C   0  0
   34.8220   -7.9670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:1(13Z))

> <Source_Id>
HMDB07952

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14634

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.9890  -18.0160    0.0000 C   0  0
   35.9890  -18.8410    0.0000 C   0  0  1  0  0  0
   35.2740  -19.2540    0.0000 C   0  0
   36.7030  -17.6040    0.0000 O   0  0
   34.5600  -18.8410    0.0000 O   0  0
   36.7030  -19.2540    0.0000 O   0  0
   36.7030  -16.7790    0.0000 P   0  0
   35.8780  -16.7790    0.0000 O   0  0
   37.5280  -16.7790    0.0000 O   0  5
   36.7030  -15.9540    0.0000 O   0  0
   37.4180  -15.5410    0.0000 C   0  0
   37.4180  -14.7160    0.0000 C   0  0
   38.1320  -14.3040    0.0000 N   0  3
   38.5450  -15.0180    0.0000 C   0  0
   37.7200  -13.5890    0.0000 C   0  0
   38.8470  -13.8910    0.0000 C   0  0
   23.8430  -19.2540    0.0000 C   0  0
   24.5570  -18.8410    0.0000 C   0  0
   25.2720  -19.2540    0.0000 C   0  0
   25.9860  -18.8410    0.0000 C   0  0
   26.7010  -19.2540    0.0000 C   0  0
   27.4150  -18.8410    0.0000 C   0  0
   28.1300  -19.2540    0.0000 C   0  0
   28.8440  -18.8410    0.0000 C   0  0
   29.5580  -19.2540    0.0000 C   0  0
   30.2730  -18.8410    0.0000 C   0  0
   30.9870  -19.2540    0.0000 C   0  0
   31.7020  -18.8410    0.0000 C   0  0
   32.4160  -19.2540    0.0000 C   0  0
   33.1310  -18.8410    0.0000 C   0  0
   33.8450  -19.2540    0.0000 C   0  0
   33.8450  -20.0790    0.0000 O   0  0
   52.4220  -19.2540    0.0000 C   0  0
   51.7070  -18.8410    0.0000 C   0  0
   50.9930  -19.2540    0.0000 C   0  0
   50.2780  -18.8410    0.0000 C   0  0
   49.5640  -19.2540    0.0000 C   0  0
   48.8490  -18.8410    0.0000 C   0  0
   48.1350  -19.2540    0.0000 C   0  0
   47.4200  -18.8410    0.0000 C   0  0
   46.7060  -19.2540    0.0000 C   0  0
   45.9910  -18.8410    0.0000 C   0  0
   45.2770  -19.2540    0.0000 C   0  0
   44.5620  -18.8410    0.0000 C   0  0
   43.8480  -19.2540    0.0000 C   0  0
   43.1330  -18.8410    0.0000 C   0  0
   42.4190  -19.2540    0.0000 C   0  0
   41.7040  -18.8410    0.0000 C   0  0
   40.9900  -19.2540    0.0000 C   0  0
   40.2760  -18.8410    0.0000 C   0  0
   39.5610  -19.2540    0.0000 C   0  0
   38.8470  -18.8410    0.0000 C   0  0
   38.1320  -19.2540    0.0000 C   0  0
   37.4180  -18.8410    0.0000 C   0  0
   37.4180  -18.0160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:0)

> <Source_Id>
HMDB07953

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14635

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.6930   -9.6490    0.0000 C   0  0
   33.6930   -8.8240    0.0000 C   0  0  1  0  0  0
   32.9780   -8.4120    0.0000 C   0  0
   32.9780  -10.0620    0.0000 O   0  0
   32.2640   -8.8240    0.0000 O   0  0
   34.4070   -8.4120    0.0000 O   0  0
   32.9780  -10.8860    0.0000 P   0  0
   33.8030  -10.8860    0.0000 O   0  0
   32.1530  -10.8860    0.0000 O   0  5
   32.9780  -11.7120    0.0000 O   0  0
   32.2640  -12.1240    0.0000 C   0  0
   32.2640  -12.9490    0.0000 C   0  0
   31.5490  -13.3620    0.0000 N   0  3
   31.1370  -12.6470    0.0000 C   0  0
   31.9620  -14.0760    0.0000 C   0  0
   30.8350  -13.7740    0.0000 C   0  0
   21.5470   -8.4120    0.0000 C   0  0
   22.2610   -8.8240    0.0000 C   0  0
   22.9760   -8.4120    0.0000 C   0  0
   23.6900   -8.8240    0.0000 C   0  0
   24.4050   -8.4120    0.0000 C   0  0
   25.1190   -8.8240    0.0000 C   0  0
   25.8340   -8.4120    0.0000 C   0  0
   26.5480   -8.8240    0.0000 C   0  0
   27.2620   -8.4120    0.0000 C   0  0
   27.9770   -8.8240    0.0000 C   0  0
   28.6920   -8.4120    0.0000 C   0  0
   29.4060   -8.8240    0.0000 C   0  0
   30.1200   -8.4120    0.0000 C   0  0
   30.8350   -8.8240    0.0000 C   0  0
   31.5490   -8.4120    0.0000 C   0  0
   31.5490   -7.5860    0.0000 O   0  0
   41.5520   -5.9360    0.0000 C   0  0
   42.2660   -6.3490    0.0000 C   0  0
   42.9810   -5.9360    0.0000 C   0  0
   43.6950   -6.3490    0.0000 C   0  0
   44.4100   -5.9360    0.0000 C   0  0
   45.1240   -6.3490    0.0000 C   0  0
   45.1240   -7.1740    0.0000 C   0  0
   44.4100   -7.5860    0.0000 C   0  0
   44.4100   -8.4120    0.0000 C   0  0
   43.6950   -8.8240    0.0000 C   0  0
   42.9810   -8.4120    0.0000 C   0  0
   42.2660   -8.8240    0.0000 C   0  0
   41.5520   -8.4120    0.0000 C   0  0
   40.8380   -8.8240    0.0000 C   0  0
   40.1230   -8.4120    0.0000 C   0  0
   39.4080   -8.8240    0.0000 C   0  0
   38.6940   -8.4120    0.0000 C   0  0
   37.9800   -8.8240    0.0000 C   0  0
   37.2650   -8.4120    0.0000 C   0  0
   36.5510   -8.8240    0.0000 C   0  0
   35.8360   -8.4120    0.0000 C   0  0
   35.1220   -8.8240    0.0000 C   0  0
   35.1220   -9.6490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:2(13Z,16Z))

> <Source_Id>
HMDB07954

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14636

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   32.9200   -9.3080    0.0000 C   0  0
   32.9200   -8.4820    0.0000 C   0  0  1  0  0  0
   32.2050   -8.0700    0.0000 C   0  0
   32.2050   -9.7200    0.0000 O   0  0
   31.4910   -8.4820    0.0000 O   0  0
   33.6340   -8.0700    0.0000 O   0  0
   32.2050  -10.5450    0.0000 P   0  0
   33.0300  -10.5450    0.0000 O   0  0
   31.3800  -10.5450    0.0000 O   0  5
   32.2050  -11.3700    0.0000 O   0  0
   31.4910  -11.7820    0.0000 C   0  0
   31.4910  -12.6080    0.0000 C   0  0
   30.7760  -13.0200    0.0000 N   0  3
   30.3640  -12.3060    0.0000 C   0  0
   31.1890  -13.7340    0.0000 C   0  0
   30.0620  -13.4320    0.0000 C   0  0
   20.7740   -8.0700    0.0000 C   0  0
   21.4880   -8.4820    0.0000 C   0  0
   22.2030   -8.0700    0.0000 C   0  0
   22.9170   -8.4820    0.0000 C   0  0
   23.6320   -8.0700    0.0000 C   0  0
   24.3460   -8.4820    0.0000 C   0  0
   25.0610   -8.0700    0.0000 C   0  0
   25.7750   -8.4820    0.0000 C   0  0
   26.4900   -8.0700    0.0000 C   0  0
   27.2040   -8.4820    0.0000 C   0  0
   27.9190   -8.0700    0.0000 C   0  0
   28.6330   -8.4820    0.0000 C   0  0
   29.3480   -8.0700    0.0000 C   0  0
   30.0620   -8.4820    0.0000 C   0  0
   30.7760   -8.0700    0.0000 C   0  0
   30.7760   -7.2450    0.0000 O   0  0
   38.6360   -6.8320    0.0000 C   0  0
   37.9210   -7.2450    0.0000 C   0  0
   37.2070   -6.8320    0.0000 C   0  0
   37.2070   -6.0080    0.0000 C   0  0
   36.4920   -5.5950    0.0000 C   0  0
   36.4920   -4.7700    0.0000 C   0  0
   37.2070   -4.3580    0.0000 C   0  0
   37.9210   -4.7700    0.0000 C   0  0
   38.6360   -4.3580    0.0000 C   0  0
   39.3500   -4.7700    0.0000 C   0  0
   39.3500   -5.5950    0.0000 C   0  0
   40.0650   -6.0080    0.0000 C   0  0
   40.0650   -6.8320    0.0000 C   0  0
   39.3500   -7.2450    0.0000 C   0  0
   39.3500   -8.0700    0.0000 C   0  0
   38.6360   -8.4820    0.0000 C   0  0
   37.9210   -8.0700    0.0000 C   0  0
   37.2070   -8.4820    0.0000 C   0  0
   36.4920   -8.0700    0.0000 C   0  0
   35.7780   -8.4820    0.0000 C   0  0
   35.0630   -8.0700    0.0000 C   0  0
   34.3490   -8.4820    0.0000 C   0  0
   34.3490   -9.3080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB07955

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14637

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   14.0540  -17.9920    0.0000 C   0  0
   13.3390  -18.4040    0.0000 C   0  0  1  0  0  0
   12.6250  -17.9920    0.0000 C   0  0
   14.7680  -18.4040    0.0000 O   0  0
   11.9100  -18.4040    0.0000 O   0  0
   13.3390  -19.2290    0.0000 O   0  0
   15.4830  -17.9920    0.0000 P   0  0
   15.8950  -18.7060    0.0000 O   0  0
   15.0700  -17.2770    0.0000 O   0  5
   16.1970  -17.5790    0.0000 O   0  0
   16.9120  -17.9920    0.0000 C   0  0
   17.6260  -17.5790    0.0000 C   0  0
   18.3410  -17.9920    0.0000 N   0  3
   18.7530  -17.2770    0.0000 C   0  0
   19.0550  -18.4040    0.0000 C   0  0
   17.9280  -18.7060    0.0000 C   0  0
    1.1930  -17.9920    0.0000 C   0  0
    1.9080  -18.4040    0.0000 C   0  0
    2.6220  -17.9920    0.0000 C   0  0
    3.3370  -18.4040    0.0000 C   0  0
    4.0510  -17.9920    0.0000 C   0  0
    4.7660  -18.4040    0.0000 C   0  0
    5.4800  -17.9920    0.0000 C   0  0
    6.1950  -18.4040    0.0000 C   0  0
    6.9090  -17.9920    0.0000 C   0  0
    7.6240  -18.4040    0.0000 C   0  0
    8.3380  -17.9920    0.0000 C   0  0
    9.0530  -18.4040    0.0000 C   0  0
    9.7670  -17.9920    0.0000 C   0  0
   10.4820  -18.4040    0.0000 C   0  0
   11.1960  -17.9920    0.0000 C   0  0
   11.1960  -17.1670    0.0000 O   0  0
   21.9130  -16.7540    0.0000 C   0  0
   21.1990  -17.1670    0.0000 C   0  0
   21.1990  -17.9920    0.0000 C   0  0
   20.4840  -18.4040    0.0000 C   0  0
   20.4840  -19.2290    0.0000 C   0  0
   19.7700  -19.6420    0.0000 C   0  0
   19.7700  -20.4670    0.0000 C   0  0
   20.4840  -20.8790    0.0000 C   0  0
   20.4840  -21.7040    0.0000 C   0  0
   19.7700  -22.1170    0.0000 C   0  0
   19.0550  -21.7040    0.0000 C   0  0
   19.0550  -20.8790    0.0000 C   0  0
   18.3410  -20.4670    0.0000 C   0  0
   17.6260  -20.8790    0.0000 C   0  0
   17.6260  -21.7040    0.0000 C   0  0
   16.9120  -22.1170    0.0000 C   0  0
   16.1970  -21.7040    0.0000 C   0  0
   15.4830  -22.1170    0.0000 C   0  0
   14.7680  -21.7040    0.0000 C   0  0
   14.7680  -20.8790    0.0000 C   0  0
   14.0540  -20.4670    0.0000 C   0  0
   14.0540  -19.6420    0.0000 C   0  0
   14.7680  -19.2290    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB07956

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14638

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.0080   -8.1260    0.0000 C   0  0
   33.0080   -7.3010    0.0000 C   0  0  1  0  0  0
   32.2930   -6.8880    0.0000 C   0  0
   32.2930   -8.5380    0.0000 O   0  0
   31.5790   -7.3010    0.0000 O   0  0
   33.7220   -6.8880    0.0000 O   0  0
   32.2930   -9.3630    0.0000 P   0  0
   33.1180   -9.3630    0.0000 O   0  0
   31.4680   -9.3630    0.0000 O   0  5
   32.2930  -10.1880    0.0000 O   0  0
   31.5790  -10.6010    0.0000 C   0  0
   31.5790  -11.4260    0.0000 C   0  0
   30.8640  -11.8380    0.0000 N   0  3
   30.4520  -11.1240    0.0000 C   0  0
   31.2770  -12.5530    0.0000 C   0  0
   30.1500  -12.2510    0.0000 C   0  0
   20.8620   -6.8880    0.0000 C   0  0
   21.5760   -7.3010    0.0000 C   0  0
   22.2910   -6.8880    0.0000 C   0  0
   23.0050   -7.3010    0.0000 C   0  0
   23.7200   -6.8880    0.0000 C   0  0
   24.4340   -7.3010    0.0000 C   0  0
   25.1490   -6.8880    0.0000 C   0  0
   25.8630   -7.3010    0.0000 C   0  0
   26.5780   -6.8880    0.0000 C   0  0
   27.2920   -7.3010    0.0000 C   0  0
   28.0070   -6.8880    0.0000 C   0  0
   28.7210   -7.3010    0.0000 C   0  0
   29.4360   -6.8880    0.0000 C   0  0
   30.1500   -7.3010    0.0000 C   0  0
   30.8640   -6.8880    0.0000 C   0  0
   30.8640   -6.0630    0.0000 O   0  0
   37.2950   -5.6510    0.0000 C   0  0
   36.5800   -6.0630    0.0000 C   0  0
   35.8660   -5.6510    0.0000 C   0  0
   35.8660   -4.8260    0.0000 C   0  0
   36.5800   -4.4130    0.0000 C   0  0
   36.5800   -3.5880    0.0000 C   0  0
   37.2950   -3.1760    0.0000 C   0  0
   38.0090   -3.5880    0.0000 C   0  0
   38.7240   -3.1760    0.0000 C   0  0
   39.4380   -3.5880    0.0000 C   0  0
   39.4380   -4.4130    0.0000 C   0  0
   40.1530   -4.8260    0.0000 C   0  0
   40.1530   -5.6510    0.0000 C   0  0
   39.4380   -6.0630    0.0000 C   0  0
   39.4380   -6.8880    0.0000 C   0  0
   38.7240   -7.3010    0.0000 C   0  0
   38.0090   -6.8880    0.0000 C   0  0
   37.2950   -7.3010    0.0000 C   0  0
   36.5800   -6.8880    0.0000 C   0  0
   35.8660   -7.3010    0.0000 C   0  0
   35.1510   -6.8880    0.0000 C   0  0
   34.4370   -7.3010    0.0000 C   0  0
   34.4370   -8.1260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB07957

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14639

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   13.9980  -17.2660    0.0000 C   0  0
   13.2840  -17.6790    0.0000 C   0  0  1  0  0  0
   12.5690  -17.2660    0.0000 C   0  0
   14.7130  -17.6790    0.0000 O   0  0
   11.8550  -17.6790    0.0000 O   0  0
   13.2840  -18.5040    0.0000 O   0  0
   15.4270  -17.2660    0.0000 P   0  0
   15.8400  -17.9810    0.0000 O   0  0
   15.0150  -16.5520    0.0000 O   0  5
   16.1420  -16.8540    0.0000 O   0  0
   16.8560  -17.2660    0.0000 C   0  0
   17.5700  -16.8540    0.0000 C   0  0
   18.2850  -17.2660    0.0000 N   0  3
   18.6980  -16.5520    0.0000 C   0  0
   18.9990  -17.6790    0.0000 C   0  0
   17.8720  -17.9810    0.0000 C   0  0
    1.1380  -17.2660    0.0000 C   0  0
    1.8520  -17.6790    0.0000 C   0  0
    2.5670  -17.2660    0.0000 C   0  0
    3.2810  -17.6790    0.0000 C   0  0
    3.9960  -17.2660    0.0000 C   0  0
    4.7100  -17.6790    0.0000 C   0  0
    5.4240  -17.2660    0.0000 C   0  0
    6.1390  -17.6790    0.0000 C   0  0
    6.8530  -17.2660    0.0000 C   0  0
    7.5680  -17.6790    0.0000 C   0  0
    8.2820  -17.2660    0.0000 C   0  0
    8.9970  -17.6790    0.0000 C   0  0
    9.7110  -17.2660    0.0000 C   0  0
   10.4260  -17.6790    0.0000 C   0  0
   11.1400  -17.2660    0.0000 C   0  0
   11.1400  -16.4410    0.0000 O   0  0
   22.5720  -17.2660    0.0000 C   0  0
   21.8570  -17.6790    0.0000 C   0  0
   21.8570  -18.5040    0.0000 C   0  0
   21.1430  -18.9160    0.0000 C   0  0
   20.4280  -18.5040    0.0000 C   0  0
   19.7140  -18.9160    0.0000 C   0  0
   19.7140  -19.7410    0.0000 C   0  0
   20.4280  -20.1540    0.0000 C   0  0
   20.4280  -20.9790    0.0000 C   0  0
   19.7140  -21.3910    0.0000 C   0  0
   18.9990  -20.9790    0.0000 C   0  0
   18.9990  -20.1540    0.0000 C   0  0
   18.2850  -19.7410    0.0000 C   0  0
   17.5700  -20.1540    0.0000 C   0  0
   17.5700  -20.9790    0.0000 C   0  0
   16.8560  -21.3910    0.0000 C   0  0
   16.1420  -20.9790    0.0000 C   0  0
   15.4270  -21.3910    0.0000 C   0  0
   14.7130  -20.9790    0.0000 C   0  0
   14.7130  -20.1540    0.0000 C   0  0
   13.9980  -19.7410    0.0000 C   0  0
   13.9980  -18.9160    0.0000 C   0  0
   14.7130  -18.5040    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB07958

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14640

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   36.7300  -19.6610    0.0000 C   0  0
   36.7300  -20.4860    0.0000 C   0  0  1  0  0  0
   36.0160  -20.8980    0.0000 C   0  0
   37.4450  -19.2480    0.0000 O   0  0
   35.3020  -20.4860    0.0000 O   0  0
   37.4450  -20.8980    0.0000 O   0  0
   37.4450  -18.4230    0.0000 P   0  0
   36.6200  -18.4230    0.0000 O   0  0
   38.2700  -18.4230    0.0000 O   0  5
   37.4450  -17.5980    0.0000 O   0  0
   38.1590  -17.1860    0.0000 C   0  0
   38.1590  -16.3610    0.0000 C   0  0
   38.8740  -15.9480    0.0000 N   0  3
   39.2860  -16.6630    0.0000 C   0  0
   38.4610  -15.2340    0.0000 C   0  0
   39.5880  -15.5360    0.0000 C   0  0
   24.5840  -20.8980    0.0000 C   0  0
   25.2990  -20.4860    0.0000 C   0  0
   26.0130  -20.8980    0.0000 C   0  0
   26.7280  -20.4860    0.0000 C   0  0
   27.4420  -20.8980    0.0000 C   0  0
   28.1570  -20.4860    0.0000 C   0  0
   28.8710  -20.8980    0.0000 C   0  0
   29.5860  -20.4860    0.0000 C   0  0
   30.3000  -20.8980    0.0000 C   0  0
   31.0150  -20.4860    0.0000 C   0  0
   31.7290  -20.8980    0.0000 C   0  0
   32.4440  -20.4860    0.0000 C   0  0
   33.1580  -20.8980    0.0000 C   0  0
   33.8730  -20.4860    0.0000 C   0  0
   34.5870  -20.8980    0.0000 C   0  0
   34.5870  -21.7230    0.0000 O   0  0
   54.5920  -20.8980    0.0000 C   0  0
   53.8780  -20.4860    0.0000 C   0  0
   53.1630  -20.8980    0.0000 C   0  0
   52.4490  -20.4860    0.0000 C   0  0
   51.7340  -20.8980    0.0000 C   0  0
   51.0200  -20.4860    0.0000 C   0  0
   50.3050  -20.8980    0.0000 C   0  0
   49.5910  -20.4860    0.0000 C   0  0
   48.8760  -20.8980    0.0000 C   0  0
   48.1620  -20.4860    0.0000 C   0  0
   47.4480  -20.8980    0.0000 C   0  0
   46.7330  -20.4860    0.0000 C   0  0
   46.0190  -20.8980    0.0000 C   0  0
   45.3040  -20.4860    0.0000 C   0  0
   44.5900  -20.8980    0.0000 C   0  0
   43.8750  -20.4860    0.0000 C   0  0
   43.1610  -20.8980    0.0000 C   0  0
   42.4460  -20.4860    0.0000 C   0  0
   41.7320  -20.8980    0.0000 C   0  0
   41.0170  -20.4860    0.0000 C   0  0
   40.3030  -20.8980    0.0000 C   0  0
   39.5880  -20.4860    0.0000 C   0  0
   38.8740  -20.8980    0.0000 C   0  0
   38.1590  -20.4860    0.0000 C   0  0
   38.1590  -19.6610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/24:0)

> <Source_Id>
HMDB07959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14641

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   34.4510   -8.8510    0.0000 C   0  0
   34.4510   -8.0260    0.0000 C   0  0  1  0  0  0
   33.7370   -7.6130    0.0000 C   0  0
   33.7370   -9.2630    0.0000 O   0  0
   33.0220   -8.0260    0.0000 O   0  0
   35.1660   -7.6130    0.0000 O   0  0
   33.7370  -10.0880    0.0000 P   0  0
   34.5620  -10.0880    0.0000 O   0  0
   32.9120  -10.0880    0.0000 O   0  5
   33.7370  -10.9130    0.0000 O   0  0
   33.0220  -11.3260    0.0000 C   0  0
   33.0220  -12.1510    0.0000 C   0  0
   32.3080  -12.5630    0.0000 N   0  3
   31.8950  -11.8490    0.0000 C   0  0
   32.7200  -13.2780    0.0000 C   0  0
   31.5930  -12.9760    0.0000 C   0  0
   22.3050   -7.6130    0.0000 C   0  0
   23.0200   -8.0260    0.0000 C   0  0
   23.7340   -7.6130    0.0000 C   0  0
   24.4490   -8.0260    0.0000 C   0  0
   25.1630   -7.6130    0.0000 C   0  0
   25.8780   -8.0260    0.0000 C   0  0
   26.5920   -7.6130    0.0000 C   0  0
   27.3060   -8.0260    0.0000 C   0  0
   28.0210   -7.6130    0.0000 C   0  0
   28.7350   -8.0260    0.0000 C   0  0
   29.4500   -7.6130    0.0000 C   0  0
   30.1640   -8.0260    0.0000 C   0  0
   30.8790   -7.6130    0.0000 C   0  0
   31.5930   -8.0260    0.0000 C   0  0
   32.3080   -7.6130    0.0000 C   0  0
   32.3080   -6.7880    0.0000 O   0  0
   43.7390   -2.6630    0.0000 C   0  0
   44.4540   -3.0760    0.0000 C   0  0
   44.4540   -3.9010    0.0000 C   0  0
   45.1680   -4.3130    0.0000 C   0  0
   45.1680   -5.1380    0.0000 C   0  0
   45.8830   -5.5510    0.0000 C   0  0
   45.8830   -6.3760    0.0000 C   0  0
   46.5970   -6.7880    0.0000 C   0  0
   46.5970   -7.6130    0.0000 C   0  0
   45.8830   -8.0260    0.0000 C   0  0
   45.1680   -7.6130    0.0000 C   0  0
   44.4540   -8.0260    0.0000 C   0  0
   43.7390   -7.6130    0.0000 C   0  0
   43.0250   -8.0260    0.0000 C   0  0
   42.3100   -7.6130    0.0000 C   0  0
   41.5960   -8.0260    0.0000 C   0  0
   40.8810   -7.6130    0.0000 C   0  0
   40.1670   -8.0260    0.0000 C   0  0
   39.4520   -7.6130    0.0000 C   0  0
   38.7380   -8.0260    0.0000 C   0  0
   38.0240   -7.6130    0.0000 C   0  0
   37.3090   -8.0260    0.0000 C   0  0
   36.5950   -7.6130    0.0000 C   0  0
   35.8800   -8.0260    0.0000 C   0  0
   35.8800   -8.8510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/24:1(15Z))

> <Source_Id>
HMDB07960

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14642

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   14.3360  -15.4660    0.0000 C   0  0
   13.6210  -15.8780    0.0000 C   0  0
   12.9070  -15.4660    0.0000 C   0  0
   15.0500  -15.8780    0.0000 O   0  0
   12.1920  -15.8780    0.0000 O   0  0
   13.6210  -16.7030    0.0000 O   0  0
   15.7650  -15.4660    0.0000 P   0  0
   16.1770  -16.1800    0.0000 O   0  0
   15.3520  -14.7510    0.0000 O   0  5
   16.4790  -15.0530    0.0000 O   0  0
   17.1940  -15.4660    0.0000 C   0  0
   17.9080  -15.0530    0.0000 C   0  0
   18.6230  -15.4660    0.0000 N   0  3
   19.0350  -14.7510    0.0000 C   0  0
   19.3370  -15.8780    0.0000 C   0  0
   18.2100  -16.1800    0.0000 C   0  0
    1.4750  -15.4660    0.0000 C   0  0
    2.1900  -15.8780    0.0000 C   0  0
    2.9040  -15.4660    0.0000 C   0  0
    3.6190  -15.8780    0.0000 C   0  0
    4.3330  -15.4660    0.0000 C   0  0
    5.0480  -15.8780    0.0000 C   0  0
    5.7620  -15.4660    0.0000 C   0  0
    6.4770  -15.8780    0.0000 C   0  0
    7.1910  -15.4660    0.0000 C   0  0
    7.9060  -15.8780    0.0000 C   0  0
    8.6200  -15.4660    0.0000 C   0  0
    9.3340  -15.8780    0.0000 C   0  0
   10.0490  -15.4660    0.0000 C   0  0
   10.7630  -15.8780    0.0000 C   0  0
   11.4780  -15.4660    0.0000 C   0  0
   11.4780  -14.6400    0.0000 O   0  0
   12.9070  -17.1160    0.0000 C   0  0
   12.9070  -17.9400    0.0000 C   0  0
   13.6210  -18.3530    0.0000 C   0  0
   13.6210  -19.1780    0.0000 C   0  0
   14.3360  -19.5900    0.0000 C   0  0
   14.3360  -20.4160    0.0000 C   0  0
   15.0500  -20.8280    0.0000 C   0  0
   15.0500  -21.6530    0.0000 C   0  0
   15.7650  -22.0660    0.0000 C   0  0
   15.7650  -22.8900    0.0000 C   0  0
   16.4790  -23.3030    0.0000 C   0  0
   16.4790  -24.1280    0.0000 C   0  0
   17.1940  -24.5400    0.0000 C   0  0
   17.1940  -25.3660    0.0000 C   0  0
   17.9080  -25.7780    0.0000 C   0  0
   17.9080  -26.6030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/dm16:0)

> <Source_Id>
HMDB07961

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14643

> <Molecular_Formula>
C39H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.551591

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   13.3880  -14.2970    0.0000 C   0  0
   12.6740  -14.7100    0.0000 C   0  0
   11.9600  -14.2970    0.0000 C   0  0
   14.1030  -14.7100    0.0000 O   0  0
   11.2450  -14.7100    0.0000 O   0  0
   12.6740  -15.5350    0.0000 O   0  0
   14.8170  -14.2970    0.0000 P   0  0
   15.2300  -15.0120    0.0000 O   0  0
   14.4050  -13.5830    0.0000 O   0  5
   15.5320  -13.8850    0.0000 O   0  0
   16.2460  -14.2970    0.0000 C   0  0
   16.9610  -13.8850    0.0000 C   0  0
   17.6750  -14.2970    0.0000 N   0  3
   18.0880  -13.5830    0.0000 C   0  0
   18.3900  -14.7100    0.0000 C   0  0
   17.2630  -15.0120    0.0000 C   0  0
    0.5280  -14.2970    0.0000 C   0  0
    1.2420  -14.7100    0.0000 C   0  0
    1.9570  -14.2970    0.0000 C   0  0
    2.6710  -14.7100    0.0000 C   0  0
    3.3860  -14.2970    0.0000 C   0  0
    4.1000  -14.7100    0.0000 C   0  0
    4.8150  -14.2970    0.0000 C   0  0
    5.5290  -14.7100    0.0000 C   0  0
    6.2440  -14.2970    0.0000 C   0  0
    6.9580  -14.7100    0.0000 C   0  0
    7.6730  -14.2970    0.0000 C   0  0
    8.3870  -14.7100    0.0000 C   0  0
    9.1020  -14.2970    0.0000 C   0  0
    9.8160  -14.7100    0.0000 C   0  0
   10.5300  -14.2970    0.0000 C   0  0
   10.5300  -13.4720    0.0000 O   0  0
   11.9600  -15.9470    0.0000 C   0  0
   11.9600  -16.7720    0.0000 C   0  0
   12.6740  -17.1850    0.0000 C   0  0
   12.6740  -18.0100    0.0000 C   0  0
   13.3880  -18.4220    0.0000 C   0  0
   13.3880  -19.2470    0.0000 C   0  0
   14.1030  -19.6600    0.0000 C   0  0
   14.1030  -20.4850    0.0000 C   0  0
   14.8170  -20.8970    0.0000 C   0  0
   14.8170  -21.7220    0.0000 C   0  0
   15.5320  -22.1350    0.0000 C   0  0
   15.5320  -22.9600    0.0000 C   0  0
   16.2460  -23.3720    0.0000 C   0  0
   16.2460  -24.1970    0.0000 C   0  0
   16.9610  -24.6100    0.0000 C   0  0
   16.9610  -25.4350    0.0000 C   0  0
   17.6750  -25.8470    0.0000 C   0  0
   17.6750  -26.6720    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/dm18:0)

> <Source_Id>
HMDB07962

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14644

> <Molecular_Formula>
C41H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.582891

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   12.7690  -15.6180    0.0000 C   0  0
   12.0540  -16.0310    0.0000 C   0  0
   11.3400  -15.6180    0.0000 C   0  0
   13.4830  -16.0310    0.0000 O   0  0
   10.6250  -16.0310    0.0000 O   0  0
   12.0540  -16.8560    0.0000 O   0  0
   14.1980  -15.6180    0.0000 P   0  0
   14.6100  -16.3330    0.0000 O   0  0
   13.7850  -14.9040    0.0000 O   0  5
   14.9120  -15.2060    0.0000 O   0  0
   15.6270  -15.6180    0.0000 C   0  0
   16.3410  -15.2060    0.0000 C   0  0
   17.0560  -15.6180    0.0000 N   0  3
   17.4680  -14.9040    0.0000 C   0  0
   17.7700  -16.0310    0.0000 C   0  0
   16.6430  -16.3330    0.0000 C   0  0
   -0.0920  -15.6180    0.0000 C   0  0
    0.6230  -16.0310    0.0000 C   0  0
    1.3370  -15.6180    0.0000 C   0  0
    2.0520  -16.0310    0.0000 C   0  0
    2.7660  -15.6180    0.0000 C   0  0
    3.4810  -16.0310    0.0000 C   0  0
    4.1950  -15.6180    0.0000 C   0  0
    4.9100  -16.0310    0.0000 C   0  0
    5.6240  -15.6180    0.0000 C   0  0
    6.3390  -16.0310    0.0000 C   0  0
    7.0530  -15.6180    0.0000 C   0  0
    7.7680  -16.0310    0.0000 C   0  0
    8.4820  -15.6180    0.0000 C   0  0
    9.1960  -16.0310    0.0000 C   0  0
    9.9110  -15.6180    0.0000 C   0  0
    9.9110  -14.7930    0.0000 O   0  0
   11.3400  -17.2680    0.0000 C   0  0
   11.3400  -18.0930    0.0000 C   0  0
   12.0540  -18.5060    0.0000 C   0  0
   12.7690  -18.0930    0.0000 C   0  0
   13.4830  -18.5060    0.0000 C   0  0
   14.1980  -18.0930    0.0000 C   0  0
   14.9120  -18.5060    0.0000 C   0  0
   15.6270  -18.0930    0.0000 C   0  0
   16.3410  -18.5060    0.0000 C   0  0
   17.0560  -18.0930    0.0000 C   0  0
   17.7700  -18.5060    0.0000 C   0  0
   17.7700  -19.3310    0.0000 C   0  0
   17.0560  -19.7430    0.0000 C   0  0
   16.3410  -19.3310    0.0000 C   0  0
   15.6270  -19.7430    0.0000 C   0  0
   14.9120  -19.3310    0.0000 C   0  0
   14.1980  -19.7430    0.0000 C   0  0
   13.4830  -19.3310    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/dm18:1(11Z))

> <Source_Id>
HMDB07963

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14645

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   14.8890  -14.5810    0.0000 C   0  0
   14.1750  -14.9940    0.0000 C   0  0
   13.4600  -14.5810    0.0000 C   0  0
   15.6040  -14.9940    0.0000 O   0  0
   12.7460  -14.9940    0.0000 O   0  0
   14.1750  -15.8190    0.0000 O   0  0
   16.3180  -14.5810    0.0000 P   0  0
   16.7310  -15.2960    0.0000 O   0  0
   15.9060  -13.8670    0.0000 O   0  5
   17.0330  -14.1690    0.0000 O   0  0
   17.7470  -14.5810    0.0000 C   0  0
   18.4620  -14.1690    0.0000 C   0  0
   19.1760  -14.5810    0.0000 N   0  3
   19.5880  -13.8670    0.0000 C   0  0
   19.8900  -14.9940    0.0000 C   0  0
   18.7640  -15.2960    0.0000 C   0  0
    2.0290  -14.5810    0.0000 C   0  0
    2.7430  -14.9940    0.0000 C   0  0
    3.4580  -14.5810    0.0000 C   0  0
    4.1720  -14.9940    0.0000 C   0  0
    4.8860  -14.5810    0.0000 C   0  0
    5.6010  -14.9940    0.0000 C   0  0
    6.3160  -14.5810    0.0000 C   0  0
    7.0300  -14.9940    0.0000 C   0  0
    7.7440  -14.5810    0.0000 C   0  0
    8.4590  -14.9940    0.0000 C   0  0
    9.1730  -14.5810    0.0000 C   0  0
    9.8880  -14.9940    0.0000 C   0  0
   10.6020  -14.5810    0.0000 C   0  0
   11.3170  -14.9940    0.0000 C   0  0
   12.0310  -14.5810    0.0000 C   0  0
   12.0310  -13.7560    0.0000 O   0  0
   13.4600  -16.2310    0.0000 C   0  0
   13.4600  -17.0560    0.0000 C   0  0
   14.1750  -17.4690    0.0000 C   0  0
   14.8890  -17.0560    0.0000 C   0  0
   15.6040  -17.4690    0.0000 C   0  0
   16.3180  -17.0560    0.0000 C   0  0
   17.0330  -17.4690    0.0000 C   0  0
   17.7470  -17.0560    0.0000 C   0  0
   18.4620  -17.4690    0.0000 C   0  0
   18.4620  -18.2940    0.0000 C   0  0
   17.7470  -18.7060    0.0000 C   0  0
   17.0330  -18.2940    0.0000 C   0  0
   16.3180  -18.7060    0.0000 C   0  0
   15.6040  -18.2940    0.0000 C   0  0
   14.8890  -18.7060    0.0000 C   0  0
   14.1750  -18.2940    0.0000 C   0  0
   13.4600  -18.7060    0.0000 C   0  0
   12.7460  -18.2940    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(15:0/dm18:1(9Z))

> <Source_Id>
HMDB07964

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(15:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
14646

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   35.2240  -15.8690    0.0000 C   0  0
   35.2240  -16.6940    0.0000 C   0  0  1  0  0  0
   34.5090  -17.1070    0.0000 C   0  0
   35.9380  -15.4570    0.0000 O   0  0
   33.7950  -16.6940    0.0000 O   0  0
   35.9380  -17.1070    0.0000 O   0  0
   35.9380  -14.6320    0.0000 P   0  0
   35.1130  -14.6320    0.0000 O   0  0
   36.7630  -14.6320    0.0000 O   0  5
   35.9380  -13.8070    0.0000 O   0  0
   36.6530  -13.3940    0.0000 C   0  0
   36.6530  -12.5690    0.0000 C   0  0
   37.3670  -12.1570    0.0000 N   0  3
   37.7800  -12.8710    0.0000 C   0  0
   36.9550  -11.4420    0.0000 C   0  0
   38.0820  -11.7440    0.0000 C   0  0
   22.3630  -16.6940    0.0000 C   0  0
   23.0780  -17.1070    0.0000 C   0  0
   23.7920  -16.6940    0.0000 C   0  0
   24.5070  -17.1070    0.0000 C   0  0
   25.2210  -16.6940    0.0000 C   0  0
   25.9360  -17.1070    0.0000 C   0  0
   26.6500  -16.6940    0.0000 C   0  0
   27.3640  -17.1070    0.0000 C   0  0
   28.0790  -16.6940    0.0000 C   0  0
   28.7930  -17.1070    0.0000 C   0  0
   29.5080  -16.6940    0.0000 C   0  0
   30.2220  -17.1070    0.0000 C   0  0
   30.9370  -16.6940    0.0000 C   0  0
   31.6510  -17.1070    0.0000 C   0  0
   32.3660  -16.6940    0.0000 C   0  0
   33.0800  -17.1070    0.0000 C   0  0
   33.0800  -17.9320    0.0000 O   0  0
   45.9410  -17.1070    0.0000 C   0  0
   45.2260  -16.6940    0.0000 C   0  0
   44.5120  -17.1070    0.0000 C   0  0
   43.7970  -16.6940    0.0000 C   0  0
   43.0830  -17.1070    0.0000 C   0  0
   42.3680  -16.6940    0.0000 C   0  0
   41.6540  -17.1070    0.0000 C   0  0
   40.9390  -16.6940    0.0000 C   0  0
   40.2250  -17.1070    0.0000 C   0  0
   39.5100  -16.6940    0.0000 C   0  0
   38.7960  -17.1070    0.0000 C   0  0
   38.0820  -16.6940    0.0000 C   0  0
   37.3670  -17.1070    0.0000 C   0  0
   36.6530  -16.6940    0.0000 C   0  0
   36.6530  -15.8690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/14:0)
LMGP01010560

> <Source_Id>
HMDB07965
LMGP01010560

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14647

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   35.7110   -6.6890    0.0000 C   0  0
   35.7110   -5.8640    0.0000 C   0  0  1  0  0  0
   34.9960   -5.4510    0.0000 C   0  0
   34.9960   -7.1010    0.0000 O   0  0
   34.2820   -5.8640    0.0000 O   0  0
   36.4250   -5.4510    0.0000 O   0  0
   34.9960   -7.9260    0.0000 P   0  0
   35.8210   -7.9260    0.0000 O   0  0
   34.1710   -7.9260    0.0000 O   0  5
   34.9960   -8.7510    0.0000 O   0  0
   34.2820   -9.1640    0.0000 C   0  0
   34.2820   -9.9890    0.0000 C   0  0
   33.5670  -10.4010    0.0000 N   0  3
   33.1550   -9.6870    0.0000 C   0  0
   33.9800  -11.1160    0.0000 C   0  0
   32.8530  -10.8140    0.0000 C   0  0
   22.8500   -5.8640    0.0000 C   0  0
   23.5650   -5.4510    0.0000 C   0  0
   24.2790   -5.8640    0.0000 C   0  0
   24.9940   -5.4510    0.0000 C   0  0
   25.7080   -5.8640    0.0000 C   0  0
   26.4220   -5.4510    0.0000 C   0  0
   27.1370   -5.8640    0.0000 C   0  0
   27.8510   -5.4510    0.0000 C   0  0
   28.5660   -5.8640    0.0000 C   0  0
   29.2800   -5.4510    0.0000 C   0  0
   29.9950   -5.8640    0.0000 C   0  0
   30.7090   -5.4510    0.0000 C   0  0
   31.4240   -5.8640    0.0000 C   0  0
   32.1380   -5.4510    0.0000 C   0  0
   32.8530   -5.8640    0.0000 C   0  0
   33.5670   -5.4510    0.0000 C   0  0
   33.5670   -4.6260    0.0000 O   0  0
   42.1410   -2.9760    0.0000 C   0  0
   42.8550   -3.3890    0.0000 C   0  0
   42.8550   -4.2140    0.0000 C   0  0
   43.5700   -4.6260    0.0000 C   0  0
   43.5700   -5.4510    0.0000 C   0  0
   42.8550   -5.8640    0.0000 C   0  0
   42.1410   -5.4510    0.0000 C   0  0
   41.4260   -5.8640    0.0000 C   0  0
   40.7120   -5.4510    0.0000 C   0  0
   39.9970   -5.8640    0.0000 C   0  0
   39.2830   -5.4510    0.0000 C   0  0
   38.5680   -5.8640    0.0000 C   0  0
   37.8540   -5.4510    0.0000 C   0  0
   37.1400   -5.8640    0.0000 C   0  0
   37.1400   -6.6890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/14:1(9Z))

> <Source_Id>
HMDB07966

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14648

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   34.5240   -8.1650    0.0000 C   0  0
   34.5240   -7.3400    0.0000 C   0  0  1  0  0  0
   33.8090   -6.9280    0.0000 C   0  0
   33.8090   -8.5780    0.0000 O   0  0
   33.0950   -7.3400    0.0000 O   0  0
   35.2380   -6.9280    0.0000 O   0  0
   33.8090   -9.4030    0.0000 P   0  0
   34.6340   -9.4030    0.0000 O   0  0
   32.9840   -9.4030    0.0000 O   0  5
   33.8090  -10.2280    0.0000 O   0  0
   33.0950  -10.6400    0.0000 C   0  0
   33.0950  -11.4650    0.0000 C   0  0
   32.3800  -11.8780    0.0000 N   0  3
   31.9680  -11.1630    0.0000 C   0  0
   32.7930  -12.5920    0.0000 C   0  0
   31.6660  -12.2900    0.0000 C   0  0
   21.6630   -7.3400    0.0000 C   0  0
   22.3780   -6.9280    0.0000 C   0  0
   23.0920   -7.3400    0.0000 C   0  0
   23.8060   -6.9280    0.0000 C   0  0
   24.5210   -7.3400    0.0000 C   0  0
   25.2350   -6.9280    0.0000 C   0  0
   25.9500   -7.3400    0.0000 C   0  0
   26.6640   -6.9280    0.0000 C   0  0
   27.3790   -7.3400    0.0000 C   0  0
   28.0930   -6.9280    0.0000 C   0  0
   28.8080   -7.3400    0.0000 C   0  0
   29.5220   -6.9280    0.0000 C   0  0
   30.2370   -7.3400    0.0000 C   0  0
   30.9510   -6.9280    0.0000 C   0  0
   31.6660   -7.3400    0.0000 C   0  0
   32.3800   -6.9280    0.0000 C   0  0
   32.3800   -6.1030    0.0000 O   0  0
   45.9550   -7.3400    0.0000 C   0  0
   45.2410   -6.9280    0.0000 C   0  0
   44.5260   -7.3400    0.0000 C   0  0
   43.8120   -6.9280    0.0000 C   0  0
   43.0970   -7.3400    0.0000 C   0  0
   42.3830   -6.9280    0.0000 C   0  0
   41.6680   -7.3400    0.0000 C   0  0
   40.9540   -6.9280    0.0000 C   0  0
   40.2390   -7.3400    0.0000 C   0  0
   39.5250   -6.9280    0.0000 C   0  0
   38.8100   -7.3400    0.0000 C   0  0
   38.0960   -6.9280    0.0000 C   0  0
   37.3810   -7.3400    0.0000 C   0  0
   36.6670   -6.9280    0.0000 C   0  0
   35.9520   -7.3400    0.0000 C   0  0
   35.9520   -8.1650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/15:0)
LMGP01010562

> <Source_Id>
HMDB07967
LMGP01010562

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14649

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.8390   -6.4280    0.0000 C   0  0
   32.8390   -5.6030    0.0000 C   0  0  1  0  0  0
   32.1240   -5.1910    0.0000 C   0  0
   32.1240   -6.8410    0.0000 O   0  0
   31.4100   -5.6030    0.0000 O   0  0
   33.5530   -5.1910    0.0000 O   0  0
   32.1240   -7.6660    0.0000 P   0  0
   32.9490   -7.6660    0.0000 O   0  0
   31.2990   -7.6660    0.0000 O   0  5
   32.1240   -8.4910    0.0000 O   0  0
   31.4100   -8.9030    0.0000 C   0  0
   31.4100   -9.7280    0.0000 C   0  0
   30.6950  -10.1410    0.0000 N   0  3
   30.2830   -9.4260    0.0000 C   0  0
   31.1080  -10.8550    0.0000 C   0  0
   29.9810  -10.5530    0.0000 C   0  0
   19.9780   -5.6030    0.0000 C   0  0
   20.6930   -5.1910    0.0000 C   0  0
   21.4070   -5.6030    0.0000 C   0  0
   22.1220   -5.1910    0.0000 C   0  0
   22.8360   -5.6030    0.0000 C   0  0
   23.5510   -5.1910    0.0000 C   0  0
   24.2650   -5.6030    0.0000 C   0  0
   24.9800   -5.1910    0.0000 C   0  0
   25.6940   -5.6030    0.0000 C   0  0
   26.4090   -5.1910    0.0000 C   0  0
   27.1230   -5.6030    0.0000 C   0  0
   27.8380   -5.1910    0.0000 C   0  0
   28.5520   -5.6030    0.0000 C   0  0
   29.2660   -5.1910    0.0000 C   0  0
   29.9810   -5.6030    0.0000 C   0  0
   30.6950   -5.1910    0.0000 C   0  0
   30.6950   -4.3660    0.0000 O   0  0
   38.5550   -1.4780    0.0000 C   0  0
   39.2690   -1.8910    0.0000 C   0  0
   39.2690   -2.7160    0.0000 C   0  0
   39.9840   -3.1280    0.0000 C   0  0
   39.9840   -3.9530    0.0000 C   0  0
   40.6980   -4.3660    0.0000 C   0  0
   40.6980   -5.1910    0.0000 C   0  0
   39.9840   -5.6030    0.0000 C   0  0
   39.2690   -5.1910    0.0000 C   0  0
   38.5550   -5.6030    0.0000 C   0  0
   37.8400   -5.1910    0.0000 C   0  0
   37.1260   -5.6030    0.0000 C   0  0
   36.4110   -5.1910    0.0000 C   0  0
   35.6970   -5.6030    0.0000 C   0  0
   34.9820   -5.1910    0.0000 C   0  0
   34.2680   -5.6030    0.0000 C   0  0
   34.2680   -6.4280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/16:1(9Z))
LMGP01010566

> <Source_Id>
HMDB07969
LMGP01010566

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14650

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   34.1770  -16.1610    0.0000 C   0  0
   34.1770  -16.9860    0.0000 C   0  0  1  0  0  0
   33.4620  -17.3980    0.0000 C   0  0
   34.8910  -15.7480    0.0000 O   0  0
   32.7480  -16.9860    0.0000 O   0  0
   34.8910  -17.3980    0.0000 O   0  0
   34.8910  -14.9230    0.0000 P   0  0
   34.0660  -14.9230    0.0000 O   0  0
   35.7160  -14.9230    0.0000 O   0  5
   34.8910  -14.0980    0.0000 O   0  0
   35.6060  -13.6860    0.0000 C   0  0
   35.6060  -12.8610    0.0000 C   0  0
   36.3200  -12.4480    0.0000 N   0  3
   36.7330  -13.1630    0.0000 C   0  0
   35.9080  -11.7340    0.0000 C   0  0
   37.0350  -12.0360    0.0000 C   0  0
   21.3160  -16.9860    0.0000 C   0  0
   22.0310  -17.3980    0.0000 C   0  0
   22.7450  -16.9860    0.0000 C   0  0
   23.4600  -17.3980    0.0000 C   0  0
   24.1740  -16.9860    0.0000 C   0  0
   24.8890  -17.3980    0.0000 C   0  0
   25.6030  -16.9860    0.0000 C   0  0
   26.3180  -17.3980    0.0000 C   0  0
   27.0320  -16.9860    0.0000 C   0  0
   27.7460  -17.3980    0.0000 C   0  0
   28.4610  -16.9860    0.0000 C   0  0
   29.1750  -17.3980    0.0000 C   0  0
   29.8900  -16.9860    0.0000 C   0  0
   30.6040  -17.3980    0.0000 C   0  0
   31.3190  -16.9860    0.0000 C   0  0
   32.0330  -17.3980    0.0000 C   0  0
   32.0330  -18.2230    0.0000 O   0  0
   47.7520  -17.3980    0.0000 C   0  0
   47.0370  -16.9860    0.0000 C   0  0
   46.3230  -17.3980    0.0000 C   0  0
   45.6080  -16.9860    0.0000 C   0  0
   44.8940  -17.3980    0.0000 C   0  0
   44.1790  -16.9860    0.0000 C   0  0
   43.4650  -17.3980    0.0000 C   0  0
   42.7500  -16.9860    0.0000 C   0  0
   42.0360  -17.3980    0.0000 C   0  0
   41.3210  -16.9860    0.0000 C   0  0
   40.6070  -17.3980    0.0000 C   0  0
   39.8920  -16.9860    0.0000 C   0  0
   39.1780  -17.3980    0.0000 C   0  0
   38.4640  -16.9860    0.0000 C   0  0
   37.7490  -17.3980    0.0000 C   0  0
   37.0350  -16.9860    0.0000 C   0  0
   36.3200  -17.3980    0.0000 C   0  0
   35.6060  -16.9860    0.0000 C   0  0
   35.6060  -16.1610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:0)
LMGP01010573

> <Source_Id>
HMDB07970
LMGP01010573

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14651

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.6310   -7.8640    0.0000 C   0  0
   33.6310   -7.0390    0.0000 C   0  0  1  0  0  0
   32.9170   -6.6270    0.0000 C   0  0
   32.9170   -8.2770    0.0000 O   0  0
   32.2020   -7.0390    0.0000 O   0  0
   34.3460   -6.6270    0.0000 O   0  0
   32.9170   -9.1020    0.0000 P   0  0
   33.7420   -9.1020    0.0000 O   0  0
   32.0920   -9.1020    0.0000 O   0  5
   32.9170   -9.9270    0.0000 O   0  0
   32.2020  -10.3390    0.0000 C   0  0
   32.2020  -11.1640    0.0000 C   0  0
   31.4880  -11.5770    0.0000 N   0  3
   31.0750  -10.8620    0.0000 C   0  0
   31.9000  -12.2910    0.0000 C   0  0
   30.7730  -11.9890    0.0000 C   0  0
   20.7710   -7.0390    0.0000 C   0  0
   21.4850   -6.6270    0.0000 C   0  0
   22.2000   -7.0390    0.0000 C   0  0
   22.9140   -6.6270    0.0000 C   0  0
   23.6290   -7.0390    0.0000 C   0  0
   24.3430   -6.6270    0.0000 C   0  0
   25.0580   -7.0390    0.0000 C   0  0
   25.7720   -6.6270    0.0000 C   0  0
   26.4870   -7.0390    0.0000 C   0  0
   27.2010   -6.6270    0.0000 C   0  0
   27.9160   -7.0390    0.0000 C   0  0
   28.6300   -6.6270    0.0000 C   0  0
   29.3440   -7.0390    0.0000 C   0  0
   30.0590   -6.6270    0.0000 C   0  0
   30.7730   -7.0390    0.0000 C   0  0
   31.4880   -6.6270    0.0000 C   0  0
   31.4880   -5.8020    0.0000 O   0  0
   40.7760   -2.9140    0.0000 C   0  0
   41.4900   -3.3270    0.0000 C   0  0
   41.4900   -4.1520    0.0000 C   0  0
   42.2050   -4.5640    0.0000 C   0  0
   42.2050   -5.3890    0.0000 C   0  0
   42.9190   -5.8020    0.0000 C   0  0
   42.9190   -6.6270    0.0000 C   0  0
   42.2050   -7.0390    0.0000 C   0  0
   41.4900   -6.6270    0.0000 C   0  0
   40.7760   -7.0390    0.0000 C   0  0
   40.0620   -6.6270    0.0000 C   0  0
   39.3470   -7.0390    0.0000 C   0  0
   38.6330   -6.6270    0.0000 C   0  0
   37.9180   -7.0390    0.0000 C   0  0
   37.2040   -6.6270    0.0000 C   0  0
   36.4890   -7.0390    0.0000 C   0  0
   35.7750   -6.6270    0.0000 C   0  0
   35.0600   -7.0390    0.0000 C   0  0
   35.0600   -7.8640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:1(11Z))
LMGP01010576

> <Source_Id>
HMDB07971
LMGP01010576

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14652

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.9750   -8.5870    0.0000 C   0  0
   32.9750   -7.7620    0.0000 C   0  0  1  0  0  0
   32.2610   -7.3500    0.0000 C   0  0
   32.2610   -9.0000    0.0000 O   0  0
   31.5460   -7.7620    0.0000 O   0  0
   33.6900   -7.3500    0.0000 O   0  0
   32.2610   -9.8250    0.0000 P   0  0
   33.0860   -9.8250    0.0000 O   0  0
   31.4360   -9.8250    0.0000 O   0  5
   32.2610  -10.6500    0.0000 O   0  0
   31.5460  -11.0620    0.0000 C   0  0
   31.5460  -11.8870    0.0000 C   0  0
   30.8320  -12.3000    0.0000 N   0  3
   30.4200  -11.5850    0.0000 C   0  0
   31.2440  -13.0140    0.0000 C   0  0
   30.1180  -12.7120    0.0000 C   0  0
   20.1150   -7.7620    0.0000 C   0  0
   20.8290   -7.3500    0.0000 C   0  0
   21.5440   -7.7620    0.0000 C   0  0
   22.2580   -7.3500    0.0000 C   0  0
   22.9730   -7.7620    0.0000 C   0  0
   23.6870   -7.3500    0.0000 C   0  0
   24.4020   -7.7620    0.0000 C   0  0
   25.1160   -7.3500    0.0000 C   0  0
   25.8310   -7.7620    0.0000 C   0  0
   26.5450   -7.3500    0.0000 C   0  0
   27.2600   -7.7620    0.0000 C   0  0
   27.9740   -7.3500    0.0000 C   0  0
   28.6890   -7.7620    0.0000 C   0  0
   29.4030   -7.3500    0.0000 C   0  0
   30.1180   -7.7620    0.0000 C   0  0
   30.8320   -7.3500    0.0000 C   0  0
   30.8320   -6.5250    0.0000 O   0  0
   37.9770   -2.4000    0.0000 C   0  0
   38.6910   -2.8120    0.0000 C   0  0
   38.6910   -3.6370    0.0000 C   0  0
   39.4060   -4.0500    0.0000 C   0  0
   39.4060   -4.8750    0.0000 C   0  0
   40.1200   -5.2870    0.0000 C   0  0
   40.1200   -6.1120    0.0000 C   0  0
   40.8350   -6.5250    0.0000 C   0  0
   40.8350   -7.3500    0.0000 C   0  0
   40.1200   -7.7620    0.0000 C   0  0
   39.4060   -7.3500    0.0000 C   0  0
   38.6910   -7.7620    0.0000 C   0  0
   37.9770   -7.3500    0.0000 C   0  0
   37.2620   -7.7620    0.0000 C   0  0
   36.5480   -7.3500    0.0000 C   0  0
   35.8330   -7.7620    0.0000 C   0  0
   35.1190   -7.3500    0.0000 C   0  0
   34.4040   -7.7620    0.0000 C   0  0
   34.4040   -8.5870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:1(9Z))
LMGP01010005

> <Source_Id>
HMDB07972
LMGP01010005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14653

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.8960   -5.9560    0.0000 C   0  0
   32.8960   -5.1310    0.0000 C   0  0  1  0  0  0
   32.1810   -4.7180    0.0000 C   0  0
   32.1810   -6.3680    0.0000 O   0  0
   31.4670   -5.1310    0.0000 O   0  0
   33.6100   -4.7180    0.0000 O   0  0
   32.1810   -7.1940    0.0000 P   0  0
   33.0060   -7.1940    0.0000 O   0  0
   31.3560   -7.1940    0.0000 O   0  5
   32.1810   -8.0180    0.0000 O   0  0
   31.4670   -8.4310    0.0000 C   0  0
   31.4670   -9.2560    0.0000 C   0  0
   30.7520   -9.6680    0.0000 N   0  3
   30.3400   -8.9540    0.0000 C   0  0
   31.1650  -10.3830    0.0000 C   0  0
   30.0380  -10.0810    0.0000 C   0  0
   20.0350   -5.1310    0.0000 C   0  0
   20.7500   -4.7180    0.0000 C   0  0
   21.4640   -5.1310    0.0000 C   0  0
   22.1780   -4.7180    0.0000 C   0  0
   22.8930   -5.1310    0.0000 C   0  0
   23.6080   -4.7180    0.0000 C   0  0
   24.3220   -5.1310    0.0000 C   0  0
   25.0360   -4.7180    0.0000 C   0  0
   25.7510   -5.1310    0.0000 C   0  0
   26.4650   -4.7180    0.0000 C   0  0
   27.1800   -5.1310    0.0000 C   0  0
   27.8940   -4.7180    0.0000 C   0  0
   28.6090   -5.1310    0.0000 C   0  0
   29.3230   -4.7180    0.0000 C   0  0
   30.0380   -5.1310    0.0000 C   0  0
   30.7520   -4.7180    0.0000 C   0  0
   30.7520   -3.8940    0.0000 O   0  0
   37.8970   -2.2440    0.0000 C   0  0
   38.6110   -2.6560    0.0000 C   0  0
   39.3260   -2.2440    0.0000 C   0  0
   40.0400   -2.6560    0.0000 C   0  0
   40.7550   -2.2440    0.0000 C   0  0
   41.4690   -2.6560    0.0000 C   0  0
   41.4690   -3.4810    0.0000 C   0  0
   40.7550   -3.8940    0.0000 C   0  0
   40.7550   -4.7180    0.0000 C   0  0
   40.0400   -5.1310    0.0000 C   0  0
   39.3260   -4.7180    0.0000 C   0  0
   38.6110   -5.1310    0.0000 C   0  0
   37.8970   -4.7180    0.0000 C   0  0
   37.1820   -5.1310    0.0000 C   0  0
   36.4680   -4.7180    0.0000 C   0  0
   35.7540   -5.1310    0.0000 C   0  0
   35.0390   -4.7180    0.0000 C   0  0
   34.3240   -5.1310    0.0000 C   0  0
   34.3240   -5.9560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:2(9Z,12Z))
LMGP01010594

> <Source_Id>
HMDB07973
LMGP01010594

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14654

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.8120   -8.6800    0.0000 C   0  0
   15.0970   -8.2670    0.0000 C   0  0  1  0  0  0
   14.3830   -8.6800    0.0000 C   0  0
   16.5260   -8.2670    0.0000 O   0  0
   13.6680   -8.2670    0.0000 O   0  0
   15.0970   -7.4420    0.0000 O   0  0
   17.2410   -8.6800    0.0000 P   0  0
   17.6530   -7.9650    0.0000 O   0  0
   16.8280   -9.3940    0.0000 O   0  5
   17.9550   -9.0920    0.0000 O   0  0
   18.6700   -8.6800    0.0000 C   0  0
   19.3840   -9.0920    0.0000 C   0  0
   20.0980   -8.6800    0.0000 N   0  3
   20.5110   -9.3940    0.0000 C   0  0
   20.8130   -8.2670    0.0000 C   0  0
   19.6860   -7.9650    0.0000 C   0  0
    2.2370   -8.2670    0.0000 C   0  0
    2.9510   -8.6800    0.0000 C   0  0
    3.6660   -8.2670    0.0000 C   0  0
    4.3800   -8.6800    0.0000 C   0  0
    5.0950   -8.2670    0.0000 C   0  0
    5.8090   -8.6800    0.0000 C   0  0
    6.5240   -8.2670    0.0000 C   0  0
    7.2380   -8.6800    0.0000 C   0  0
    7.9520   -8.2670    0.0000 C   0  0
    8.6670   -8.6800    0.0000 C   0  0
    9.3810   -8.2670    0.0000 C   0  0
   10.0960   -8.6800    0.0000 C   0  0
   10.8100   -8.2670    0.0000 C   0  0
   11.5250   -8.6800    0.0000 C   0  0
   12.2390   -8.2670    0.0000 C   0  0
   12.9540   -8.6800    0.0000 C   0  0
   12.9540   -9.5050    0.0000 O   0  0
   12.9540   -6.2050    0.0000 C   0  0
   12.2390   -5.7920    0.0000 C   0  0
   11.5250   -6.2050    0.0000 C   0  0
   10.8100   -5.7920    0.0000 C   0  0
   10.0960   -6.2050    0.0000 C   0  0
    9.3810   -5.7920    0.0000 C   0  0
    9.3810   -4.9670    0.0000 C   0  0
   10.0960   -4.5550    0.0000 C   0  0
   10.0960   -3.7300    0.0000 C   0  0
   10.8100   -3.3170    0.0000 C   0  0
   11.5250   -3.7300    0.0000 C   0  0
   12.2390   -3.3170    0.0000 C   0  0
   12.9540   -3.7300    0.0000 C   0  0
   12.9540   -4.5550    0.0000 C   0  0
   13.6680   -4.9670    0.0000 C   0  0
   13.6680   -5.7920    0.0000 C   0  0
   14.3830   -6.2050    0.0000 C   0  0
   14.3830   -7.0300    0.0000 C   0  0
   13.6680   -7.4420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:3(6Z,9Z,12Z))
LMGP01010598

> <Source_Id>
HMDB07974
LMGP01010598

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14655

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.2610   -7.2110    0.0000 C   0  0
   33.2610   -6.3860    0.0000 C   0  0  1  0  0  0
   32.5470   -5.9730    0.0000 C   0  0
   32.5470   -7.6230    0.0000 O   0  0
   31.8320   -6.3860    0.0000 O   0  0
   33.9760   -5.9730    0.0000 O   0  0
   32.5470   -8.4480    0.0000 P   0  0
   33.3720   -8.4480    0.0000 O   0  0
   31.7220   -8.4480    0.0000 O   0  5
   32.5470   -9.2730    0.0000 O   0  0
   31.8320   -9.6860    0.0000 C   0  0
   31.8320  -10.5110    0.0000 C   0  0
   31.1180  -10.9230    0.0000 N   0  3
   30.7060  -10.2090    0.0000 C   0  0
   31.5300  -11.6380    0.0000 C   0  0
   30.4040  -11.3360    0.0000 C   0  0
   20.4010   -6.3860    0.0000 C   0  0
   21.1150   -5.9730    0.0000 C   0  0
   21.8300   -6.3860    0.0000 C   0  0
   22.5440   -5.9730    0.0000 C   0  0
   23.2590   -6.3860    0.0000 C   0  0
   23.9730   -5.9730    0.0000 C   0  0
   24.6880   -6.3860    0.0000 C   0  0
   25.4020   -5.9730    0.0000 C   0  0
   26.1170   -6.3860    0.0000 C   0  0
   26.8310   -5.9730    0.0000 C   0  0
   27.5460   -6.3860    0.0000 C   0  0
   28.2600   -5.9730    0.0000 C   0  0
   28.9750   -6.3860    0.0000 C   0  0
   29.6890   -5.9730    0.0000 C   0  0
   30.4040   -6.3860    0.0000 C   0  0
   31.1180   -5.9730    0.0000 C   0  0
   31.1180   -5.1480    0.0000 O   0  0
   38.9770   -2.2610    0.0000 C   0  0
   39.6920   -2.6730    0.0000 C   0  0
   40.4060   -2.2610    0.0000 C   0  0
   41.1210   -2.6730    0.0000 C   0  0
   41.1210   -3.4980    0.0000 C   0  0
   41.8350   -3.9110    0.0000 C   0  0
   41.8350   -4.7360    0.0000 C   0  0
   41.1210   -5.1480    0.0000 C   0  0
   41.1210   -5.9730    0.0000 C   0  0
   40.4060   -6.3860    0.0000 C   0  0
   39.6920   -5.9730    0.0000 C   0  0
   38.9770   -6.3860    0.0000 C   0  0
   38.2630   -5.9730    0.0000 C   0  0
   37.5480   -6.3860    0.0000 C   0  0
   36.8340   -5.9730    0.0000 C   0  0
   36.1190   -6.3860    0.0000 C   0  0
   35.4050   -5.9730    0.0000 C   0  0
   34.6900   -6.3860    0.0000 C   0  0
   34.6900   -7.2110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:3(9Z,12Z,15Z))
LMGP01010601

> <Source_Id>
HMDB07975
LMGP01010601

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14656

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.7170   -9.3550    0.0000 C   0  0
   15.0030   -8.9430    0.0000 C   0  0  1  0  0  0
   14.2880   -9.3550    0.0000 C   0  0
   16.4320   -8.9430    0.0000 O   0  0
   13.5740   -8.9430    0.0000 O   0  0
   15.0030   -8.1180    0.0000 O   0  0
   17.1460   -9.3550    0.0000 P   0  0
   17.5590   -8.6410    0.0000 O   0  0
   16.7340  -10.0700    0.0000 O   0  5
   17.8610   -9.7680    0.0000 O   0  0
   18.5750   -9.3550    0.0000 C   0  0
   19.2900   -9.7680    0.0000 C   0  0
   20.0040   -9.3550    0.0000 N   0  3
   20.4170  -10.0700    0.0000 C   0  0
   20.7190   -8.9430    0.0000 C   0  0
   19.5920   -8.6410    0.0000 C   0  0
    2.1420   -8.9430    0.0000 C   0  0
    2.8570   -9.3550    0.0000 C   0  0
    3.5710   -8.9430    0.0000 C   0  0
    4.2860   -9.3550    0.0000 C   0  0
    5.0000   -8.9430    0.0000 C   0  0
    5.7150   -9.3550    0.0000 C   0  0
    6.4290   -8.9430    0.0000 C   0  0
    7.1440   -9.3550    0.0000 C   0  0
    7.8580   -8.9430    0.0000 C   0  0
    8.5730   -9.3550    0.0000 C   0  0
    9.2870   -8.9430    0.0000 C   0  0
   10.0020   -9.3550    0.0000 C   0  0
   10.7160   -8.9430    0.0000 C   0  0
   11.4300   -9.3550    0.0000 C   0  0
   12.1450   -8.9430    0.0000 C   0  0
   12.8590   -9.3550    0.0000 C   0  0
   12.8590  -10.1800    0.0000 O   0  0
   12.1450   -8.1180    0.0000 C   0  0
   11.4300   -7.7050    0.0000 C   0  0
   10.7160   -8.1180    0.0000 C   0  0
   10.0020   -7.7050    0.0000 C   0  0
   10.0020   -6.8800    0.0000 C   0  0
    9.2870   -6.4680    0.0000 C   0  0
    9.2870   -5.6430    0.0000 C   0  0
   10.0020   -5.2300    0.0000 C   0  0
   10.0020   -4.4050    0.0000 C   0  0
   10.7160   -3.9930    0.0000 C   0  0
   11.4300   -4.4050    0.0000 C   0  0
   12.1450   -3.9930    0.0000 C   0  0
   12.8590   -4.4050    0.0000 C   0  0
   12.8590   -5.2300    0.0000 C   0  0
   13.5740   -5.6430    0.0000 C   0  0
   13.5740   -6.4680    0.0000 C   0  0
   14.2880   -6.8800    0.0000 C   0  0
   14.2880   -7.7050    0.0000 C   0  0
   13.5740   -8.1180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/18:4(6Z,9Z,12Z,15Z))
LMGP01010603

> <Source_Id>
HMDB07976
LMGP01010603

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14657

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   35.3130  -17.8830    0.0000 C   0  0
   35.3130  -18.7080    0.0000 C   0  0  1  0  0  0
   34.5990  -19.1200    0.0000 C   0  0
   36.0280  -17.4700    0.0000 O   0  0
   33.8840  -18.7080    0.0000 O   0  0
   36.0280  -19.1200    0.0000 O   0  0
   36.0280  -16.6450    0.0000 P   0  0
   35.2030  -16.6450    0.0000 O   0  0
   36.8530  -16.6450    0.0000 O   0  5
   36.0280  -15.8200    0.0000 O   0  0
   36.7420  -15.4080    0.0000 C   0  0
   36.7420  -14.5830    0.0000 C   0  0
   37.4560  -14.1700    0.0000 N   0  3
   37.8690  -14.8850    0.0000 C   0  0
   37.0440  -13.4560    0.0000 C   0  0
   38.1710  -13.7580    0.0000 C   0  0
   22.4530  -18.7080    0.0000 C   0  0
   23.1670  -19.1200    0.0000 C   0  0
   23.8820  -18.7080    0.0000 C   0  0
   24.5960  -19.1200    0.0000 C   0  0
   25.3100  -18.7080    0.0000 C   0  0
   26.0250  -19.1200    0.0000 C   0  0
   26.7400  -18.7080    0.0000 C   0  0
   27.4540  -19.1200    0.0000 C   0  0
   28.1680  -18.7080    0.0000 C   0  0
   28.8830  -19.1200    0.0000 C   0  0
   29.5970  -18.7080    0.0000 C   0  0
   30.3120  -19.1200    0.0000 C   0  0
   31.0260  -18.7080    0.0000 C   0  0
   31.7410  -19.1200    0.0000 C   0  0
   32.4550  -18.7080    0.0000 C   0  0
   33.1700  -19.1200    0.0000 C   0  0
   33.1700  -19.9450    0.0000 O   0  0
   50.3170  -19.1200    0.0000 C   0  0
   49.6020  -18.7080    0.0000 C   0  0
   48.8880  -19.1200    0.0000 C   0  0
   48.1740  -18.7080    0.0000 C   0  0
   47.4590  -19.1200    0.0000 C   0  0
   46.7450  -18.7080    0.0000 C   0  0
   46.0300  -19.1200    0.0000 C   0  0
   45.3160  -18.7080    0.0000 C   0  0
   44.6010  -19.1200    0.0000 C   0  0
   43.8870  -18.7080    0.0000 C   0  0
   43.1720  -19.1200    0.0000 C   0  0
   42.4580  -18.7080    0.0000 C   0  0
   41.7430  -19.1200    0.0000 C   0  0
   41.0290  -18.7080    0.0000 C   0  0
   40.3140  -19.1200    0.0000 C   0  0
   39.6000  -18.7080    0.0000 C   0  0
   38.8860  -19.1200    0.0000 C   0  0
   38.1710  -18.7080    0.0000 C   0  0
   37.4560  -19.1200    0.0000 C   0  0
   36.7420  -18.7080    0.0000 C   0  0
   36.7420  -17.8830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:0)
LMGP01010616

> <Source_Id>
HMDB07977
LMGP01010616

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14658

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   35.6070   -8.6930    0.0000 C   0  0
   35.6070   -7.8680    0.0000 C   0  0  1  0  0  0
   34.8920   -7.4560    0.0000 C   0  0
   34.8920   -9.1060    0.0000 O   0  0
   34.1780   -7.8680    0.0000 O   0  0
   36.3210   -7.4560    0.0000 O   0  0
   34.8920   -9.9310    0.0000 P   0  0
   35.7170   -9.9310    0.0000 O   0  0
   34.0670   -9.9310    0.0000 O   0  5
   34.8920  -10.7560    0.0000 O   0  0
   34.1780  -11.1680    0.0000 C   0  0
   34.1780  -11.9930    0.0000 C   0  0
   33.4630  -12.4060    0.0000 N   0  3
   33.0510  -11.6910    0.0000 C   0  0
   33.8760  -13.1200    0.0000 C   0  0
   32.7490  -12.8180    0.0000 C   0  0
   22.7460   -7.8680    0.0000 C   0  0
   23.4610   -7.4560    0.0000 C   0  0
   24.1750   -7.8680    0.0000 C   0  0
   24.8900   -7.4560    0.0000 C   0  0
   25.6040   -7.8680    0.0000 C   0  0
   26.3190   -7.4560    0.0000 C   0  0
   27.0330   -7.8680    0.0000 C   0  0
   27.7480   -7.4560    0.0000 C   0  0
   28.4620   -7.8680    0.0000 C   0  0
   29.1760   -7.4560    0.0000 C   0  0
   29.8910   -7.8680    0.0000 C   0  0
   30.6050   -7.4560    0.0000 C   0  0
   31.3200   -7.8680    0.0000 C   0  0
   32.0340   -7.4560    0.0000 C   0  0
   32.7490   -7.8680    0.0000 C   0  0
   33.4630   -7.4560    0.0000 C   0  0
   33.4630   -6.6310    0.0000 O   0  0
   42.0370   -2.5060    0.0000 C   0  0
   42.7510   -2.9180    0.0000 C   0  0
   42.7510   -3.7430    0.0000 C   0  0
   43.4660   -4.1560    0.0000 C   0  0
   43.4660   -4.9810    0.0000 C   0  0
   44.1800   -5.3930    0.0000 C   0  0
   44.1800   -6.2180    0.0000 C   0  0
   44.8950   -6.6310    0.0000 C   0  0
   44.8950   -7.4560    0.0000 C   0  0
   44.1800   -7.8680    0.0000 C   0  0
   43.4660   -7.4560    0.0000 C   0  0
   42.7510   -7.8680    0.0000 C   0  0
   42.0370   -7.4560    0.0000 C   0  0
   41.3220   -7.8680    0.0000 C   0  0
   40.6080   -7.4560    0.0000 C   0  0
   39.8940   -7.8680    0.0000 C   0  0
   39.1790   -7.4560    0.0000 C   0  0
   38.4650   -7.8680    0.0000 C   0  0
   37.7500   -7.4560    0.0000 C   0  0
   37.0360   -7.8680    0.0000 C   0  0
   37.0360   -8.6930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:1(11Z))

> <Source_Id>
HMDB07978

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14659

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   35.1850   -5.0130    0.0000 C   0  0
   35.1850   -4.1880    0.0000 C   0  0  1  0  0  0
   34.4700   -3.7760    0.0000 C   0  0
   34.4700   -5.4260    0.0000 O   0  0
   33.7560   -4.1880    0.0000 O   0  0
   35.9000   -3.7760    0.0000 O   0  0
   34.4700   -6.2510    0.0000 P   0  0
   35.2960   -6.2510    0.0000 O   0  0
   33.6460   -6.2510    0.0000 O   0  5
   34.4700   -7.0760    0.0000 O   0  0
   33.7560   -7.4880    0.0000 C   0  0
   33.7560   -8.3130    0.0000 C   0  0
   33.0420   -8.7260    0.0000 N   0  3
   32.6290   -8.0110    0.0000 C   0  0
   33.4540   -9.4400    0.0000 C   0  0
   32.3270   -9.1380    0.0000 C   0  0
   22.3240   -4.1880    0.0000 C   0  0
   23.0390   -3.7760    0.0000 C   0  0
   23.7540   -4.1880    0.0000 C   0  0
   24.4680   -3.7760    0.0000 C   0  0
   25.1820   -4.1880    0.0000 C   0  0
   25.8970   -3.7760    0.0000 C   0  0
   26.6110   -4.1880    0.0000 C   0  0
   27.3260   -3.7760    0.0000 C   0  0
   28.0400   -4.1880    0.0000 C   0  0
   28.7550   -3.7760    0.0000 C   0  0
   29.4690   -4.1880    0.0000 C   0  0
   30.1840   -3.7760    0.0000 C   0  0
   30.8980   -4.1880    0.0000 C   0  0
   31.6130   -3.7760    0.0000 C   0  0
   32.3270   -4.1880    0.0000 C   0  0
   33.0420   -3.7760    0.0000 C   0  0
   33.0420   -2.9510    0.0000 O   0  0
   41.6150   -1.3010    0.0000 C   0  0
   42.3300   -1.7130    0.0000 C   0  0
   43.0440   -1.3010    0.0000 C   0  0
   43.7590   -1.7130    0.0000 C   0  0
   44.4730   -1.3010    0.0000 C   0  0
   45.1880   -1.7130    0.0000 C   0  0
   45.1880   -2.5380    0.0000 C   0  0
   44.4730   -2.9510    0.0000 C   0  0
   44.4730   -3.7760    0.0000 C   0  0
   43.7590   -4.1880    0.0000 C   0  0
   43.0440   -3.7760    0.0000 C   0  0
   42.3300   -4.1880    0.0000 C   0  0
   41.6150   -3.7760    0.0000 C   0  0
   40.9010   -4.1880    0.0000 C   0  0
   40.1860   -3.7760    0.0000 C   0  0
   39.4720   -4.1880    0.0000 C   0  0
   38.7570   -3.7760    0.0000 C   0  0
   38.0430   -4.1880    0.0000 C   0  0
   37.3280   -3.7760    0.0000 C   0  0
   36.6140   -4.1880    0.0000 C   0  0
   36.6140   -5.0130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:2(11Z,14Z))

> <Source_Id>
HMDB07979

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14660

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.8260   -8.6820    0.0000 C   0  0
   15.1120   -8.2700    0.0000 C   0  0  1  0  0  0
   14.3970   -8.6820    0.0000 C   0  0
   16.5410   -8.2700    0.0000 O   0  0
   13.6830   -8.2700    0.0000 O   0  0
   15.1120   -7.4440    0.0000 O   0  0
   17.2550   -8.6820    0.0000 P   0  0
   17.6680   -7.9680    0.0000 O   0  0
   16.8430   -9.3960    0.0000 O   0  5
   17.9700   -9.0940    0.0000 O   0  0
   18.6840   -8.6820    0.0000 C   0  0
   19.3990   -9.0940    0.0000 C   0  0
   20.1130   -8.6820    0.0000 N   0  3
   20.5260   -9.3960    0.0000 C   0  0
   20.8280   -8.2700    0.0000 C   0  0
   19.7010   -7.9680    0.0000 C   0  0
    2.2510   -8.2700    0.0000 C   0  0
    2.9660   -8.6820    0.0000 C   0  0
    3.6800   -8.2700    0.0000 C   0  0
    4.3950   -8.6820    0.0000 C   0  0
    5.1090   -8.2700    0.0000 C   0  0
    5.8240   -8.6820    0.0000 C   0  0
    6.5380   -8.2700    0.0000 C   0  0
    7.2530   -8.6820    0.0000 C   0  0
    7.9670   -8.2700    0.0000 C   0  0
    8.6820   -8.6820    0.0000 C   0  0
    9.3960   -8.2700    0.0000 C   0  0
   10.1100   -8.6820    0.0000 C   0  0
   10.8250   -8.2700    0.0000 C   0  0
   11.5400   -8.6820    0.0000 C   0  0
   12.2540   -8.2700    0.0000 C   0  0
   12.9680   -8.6820    0.0000 C   0  0
   12.9680   -9.5070    0.0000 O   0  0
    8.6820   -3.7320    0.0000 C   0  0
    9.3960   -3.3200    0.0000 C   0  0
   10.1100   -3.7320    0.0000 C   0  0
   10.8250   -3.3200    0.0000 C   0  0
   11.5400   -3.7320    0.0000 C   0  0
   12.2540   -3.3200    0.0000 C   0  0
   12.9680   -3.7320    0.0000 C   0  0
   13.6830   -3.3200    0.0000 C   0  0
   13.6830   -2.4940    0.0000 C   0  0
   14.3970   -2.0820    0.0000 C   0  0
   15.1120   -2.4940    0.0000 C   0  0
   15.8260   -2.0820    0.0000 C   0  0
   16.5410   -2.4940    0.0000 C   0  0
   16.5410   -3.3200    0.0000 C   0  0
   17.2550   -3.7320    0.0000 C   0  0
   17.2550   -4.5570    0.0000 C   0  0
   16.5410   -4.9700    0.0000 C   0  0
   16.5410   -5.7940    0.0000 C   0  0
   15.8260   -6.2070    0.0000 C   0  0
   15.8260   -7.0320    0.0000 C   0  0
   16.5410   -7.4440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:3(5Z,8Z,11Z))
LMGP01010622

> <Source_Id>
HMDB07980
LMGP01010622

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14661

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   34.9840  -15.6670    0.0000 C   0  0
   34.9840  -16.4920    0.0000 C   0  0  1  0  0  0
   34.2690  -16.9040    0.0000 C   0  0
   35.6980  -15.2540    0.0000 O   0  0
   33.5550  -16.4920    0.0000 O   0  0
   35.6980  -16.9040    0.0000 O   0  0
   35.6980  -14.4290    0.0000 P   0  0
   34.8730  -14.4290    0.0000 O   0  0
   36.5230  -14.4290    0.0000 O   0  5
   35.6980  -13.6040    0.0000 O   0  0
   36.4130  -13.1920    0.0000 C   0  0
   36.4130  -12.3670    0.0000 C   0  0
   37.1270  -11.9540    0.0000 N   0  3
   37.5400  -12.6690    0.0000 C   0  0
   36.7150  -11.2400    0.0000 C   0  0
   37.8420  -11.5420    0.0000 C   0  0
   22.1230  -16.4920    0.0000 C   0  0
   22.8380  -16.9040    0.0000 C   0  0
   23.5520  -16.4920    0.0000 C   0  0
   24.2670  -16.9040    0.0000 C   0  0
   24.9810  -16.4920    0.0000 C   0  0
   25.6960  -16.9040    0.0000 C   0  0
   26.4100  -16.4920    0.0000 C   0  0
   27.1250  -16.9040    0.0000 C   0  0
   27.8390  -16.4920    0.0000 C   0  0
   28.5540  -16.9040    0.0000 C   0  0
   29.2680  -16.4920    0.0000 C   0  0
   29.9820  -16.9040    0.0000 C   0  0
   30.6970  -16.4920    0.0000 C   0  0
   31.4120  -16.9040    0.0000 C   0  0
   32.1260  -16.4920    0.0000 C   0  0
   32.8400  -16.9040    0.0000 C   0  0
   32.8400  -17.7290    0.0000 O   0  0
   39.2710  -15.6670    0.0000 C   0  0
   39.9850  -15.2540    0.0000 C   0  0
   39.9850  -14.4290    0.0000 C   0  0
   40.7000  -14.0170    0.0000 C   0  0
   40.7000  -13.1920    0.0000 C   0  0
   41.4140  -12.7790    0.0000 C   0  0
   42.1280  -13.1920    0.0000 C   0  0
   42.1280  -14.0170    0.0000 C   0  0
   42.8430  -14.4290    0.0000 C   0  0
   42.8430  -15.2540    0.0000 C   0  0
   42.1280  -15.6670    0.0000 C   0  0
   42.1280  -16.4920    0.0000 C   0  0
   41.4140  -16.9040    0.0000 C   0  0
   40.7000  -16.4920    0.0000 C   0  0
   39.9850  -16.9040    0.0000 C   0  0
   39.2710  -16.4920    0.0000 C   0  0
   38.5560  -16.9040    0.0000 C   0  0
   37.8420  -16.4920    0.0000 C   0  0
   37.1270  -16.9040    0.0000 C   0  0
   36.4130  -16.4920    0.0000 C   0  0
   36.4130  -15.6670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:3(8Z,11Z,14Z))
LMGP01010627

> <Source_Id>
HMDB07981
LMGP01010627

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14662

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.2970   -7.8940    0.0000 C   0  0
   13.5820   -7.4820    0.0000 C   0  0  1  0  0  0
   12.8680   -7.8940    0.0000 C   0  0
   15.0110   -7.4820    0.0000 O   0  0
   12.1530   -7.4820    0.0000 O   0  0
   13.5820   -6.6570    0.0000 O   0  0
   15.7260   -7.8940    0.0000 P   0  0
   16.1380   -7.1800    0.0000 O   0  0
   15.3130   -8.6090    0.0000 O   0  5
   16.4400   -8.3070    0.0000 O   0  0
   17.1550   -7.8940    0.0000 C   0  0
   17.8690   -8.3070    0.0000 C   0  0
   18.5840   -7.8940    0.0000 N   0  3
   18.9960   -8.6090    0.0000 C   0  0
   19.2980   -7.4820    0.0000 C   0  0
   18.1710   -7.1800    0.0000 C   0  0
    0.7220   -7.4820    0.0000 C   0  0
    1.4360   -7.8940    0.0000 C   0  0
    2.1510   -7.4820    0.0000 C   0  0
    2.8650   -7.8940    0.0000 C   0  0
    3.5800   -7.4820    0.0000 C   0  0
    4.2940   -7.8940    0.0000 C   0  0
    5.0090   -7.4820    0.0000 C   0  0
    5.7230   -7.8940    0.0000 C   0  0
    6.4380   -7.4820    0.0000 C   0  0
    7.1520   -7.8940    0.0000 C   0  0
    7.8670   -7.4820    0.0000 C   0  0
    8.5810   -7.8940    0.0000 C   0  0
    9.2960   -7.4820    0.0000 C   0  0
   10.0100   -7.8940    0.0000 C   0  0
   10.7240   -7.4820    0.0000 C   0  0
   11.4390   -7.8940    0.0000 C   0  0
   11.4390   -8.7190    0.0000 O   0  0
   14.2970   -2.9440    0.0000 C   0  0
   14.2970   -3.7690    0.0000 C   0  0
   13.5820   -4.1820    0.0000 C   0  0
   12.8680   -3.7690    0.0000 C   0  0
   12.1530   -4.1820    0.0000 C   0  0
   11.4390   -3.7690    0.0000 C   0  0
   11.4390   -2.9440    0.0000 C   0  0
   12.1530   -2.5320    0.0000 C   0  0
   12.1530   -1.7070    0.0000 C   0  0
   12.8680   -1.2940    0.0000 C   0  0
   13.5820   -1.7070    0.0000 C   0  0
   14.2970   -1.2940    0.0000 C   0  0
   15.0110   -1.7070    0.0000 C   0  0
   15.0110   -2.5320    0.0000 C   0  0
   15.7260   -2.9440    0.0000 C   0  0
   15.7260   -3.7690    0.0000 C   0  0
   15.0110   -4.1820    0.0000 C   0  0
   15.0110   -5.0070    0.0000 C   0  0
   14.2970   -5.4190    0.0000 C   0  0
   14.2970   -6.2440    0.0000 C   0  0
   15.0110   -6.6570    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:4(5Z,8Z,11Z,14Z))
LMGP01010007

> <Source_Id>
HMDB07982
LMGP01010007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14663

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   34.9290  -14.5060    0.0000 C   0  0
   34.9290  -15.3310    0.0000 C   0  0  1  0  0  0
   34.2150  -15.7440    0.0000 C   0  0
   35.6440  -14.0940    0.0000 O   0  0
   33.5000  -15.3310    0.0000 O   0  0
   35.6440  -15.7440    0.0000 O   0  0
   35.6440  -13.2690    0.0000 P   0  0
   34.8190  -13.2690    0.0000 O   0  0
   36.4690  -13.2690    0.0000 O   0  5
   35.6440  -12.4440    0.0000 O   0  0
   36.3580  -12.0310    0.0000 C   0  0
   36.3580  -11.2060    0.0000 C   0  0
   37.0730  -10.7940    0.0000 N   0  3
   37.4850  -11.5080    0.0000 C   0  0
   36.6600  -10.0790    0.0000 C   0  0
   37.7870  -10.3810    0.0000 C   0  0
   22.0690  -15.3310    0.0000 C   0  0
   22.7830  -15.7440    0.0000 C   0  0
   23.4980  -15.3310    0.0000 C   0  0
   24.2120  -15.7440    0.0000 C   0  0
   24.9270  -15.3310    0.0000 C   0  0
   25.6410  -15.7440    0.0000 C   0  0
   26.3560  -15.3310    0.0000 C   0  0
   27.0700  -15.7440    0.0000 C   0  0
   27.7850  -15.3310    0.0000 C   0  0
   28.4990  -15.7440    0.0000 C   0  0
   29.2140  -15.3310    0.0000 C   0  0
   29.9280  -15.7440    0.0000 C   0  0
   30.6420  -15.3310    0.0000 C   0  0
   31.3570  -15.7440    0.0000 C   0  0
   32.0720  -15.3310    0.0000 C   0  0
   32.7860  -15.7440    0.0000 C   0  0
   32.7860  -16.5690    0.0000 O   0  0
   38.5020  -13.2690    0.0000 C   0  0
   39.2160  -12.8560    0.0000 C   0  0
   39.2160  -12.0310    0.0000 C   0  0
   39.9310  -11.6190    0.0000 C   0  0
   40.6450  -12.0310    0.0000 C   0  0
   41.3600  -11.6190    0.0000 C   0  0
   42.0740  -12.0310    0.0000 C   0  0
   42.0740  -12.8560    0.0000 C   0  0
   42.7880  -13.2690    0.0000 C   0  0
   42.7880  -14.0940    0.0000 C   0  0
   42.0740  -14.5060    0.0000 C   0  0
   42.0740  -15.3310    0.0000 C   0  0
   41.3600  -15.7440    0.0000 C   0  0
   40.6450  -15.3310    0.0000 C   0  0
   39.9310  -15.7440    0.0000 C   0  0
   39.2160  -15.3310    0.0000 C   0  0
   38.5020  -15.7440    0.0000 C   0  0
   37.7870  -15.3310    0.0000 C   0  0
   37.0730  -15.7440    0.0000 C   0  0
   36.3580  -15.3310    0.0000 C   0  0
   36.3580  -14.5060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB07983

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14664

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.9980   -5.0030    0.0000 C   0  0
   14.2830   -4.5900    0.0000 C   0  0  1  0  0  0
   13.5690   -5.0030    0.0000 C   0  0
   15.7120   -4.5900    0.0000 O   0  0
   12.8540   -4.5900    0.0000 O   0  0
   14.2830   -3.7650    0.0000 O   0  0
   16.4260   -5.0030    0.0000 P   0  0
   16.8390   -4.2880    0.0000 O   0  0
   16.0140   -5.7170    0.0000 O   0  5
   17.1410   -5.4150    0.0000 O   0  0
   17.8550   -5.0030    0.0000 C   0  0
   18.5700   -5.4150    0.0000 C   0  0
   19.2840   -5.0030    0.0000 N   0  3
   19.6970   -5.7170    0.0000 C   0  0
   19.9990   -4.5900    0.0000 C   0  0
   18.8720   -4.2880    0.0000 C   0  0
    1.4230   -4.5900    0.0000 C   0  0
    2.1370   -5.0030    0.0000 C   0  0
    2.8520   -4.5900    0.0000 C   0  0
    3.5660   -5.0030    0.0000 C   0  0
    4.2800   -4.5900    0.0000 C   0  0
    4.9950   -5.0030    0.0000 C   0  0
    5.7090   -4.5900    0.0000 C   0  0
    6.4240   -5.0030    0.0000 C   0  0
    7.1380   -4.5900    0.0000 C   0  0
    7.8530   -5.0030    0.0000 C   0  0
    8.5670   -4.5900    0.0000 C   0  0
    9.2820   -5.0030    0.0000 C   0  0
    9.9960   -4.5900    0.0000 C   0  0
   10.7110   -5.0030    0.0000 C   0  0
   11.4250   -4.5900    0.0000 C   0  0
   12.1400   -5.0030    0.0000 C   0  0
   12.1400   -5.8280    0.0000 O   0  0
   14.2830   -1.2900    0.0000 C   0  0
   14.2830   -2.1150    0.0000 C   0  0
   13.5690   -2.5280    0.0000 C   0  0
   12.8540   -2.1150    0.0000 C   0  0
   12.8540   -1.2900    0.0000 C   0  0
   12.1400   -0.8780    0.0000 C   0  0
   12.1400   -0.0530    0.0000 C   0  0
   12.8540    0.3600    0.0000 C   0  0
   12.8540    1.1850    0.0000 C   0  0
   13.5690    1.5970    0.0000 C   0  0
   14.2830    1.1850    0.0000 C   0  0
   14.9980    1.5970    0.0000 C   0  0
   15.7120    1.1850    0.0000 C   0  0
   15.7120    0.3600    0.0000 C   0  0
   16.4260   -0.0530    0.0000 C   0  0
   16.4260   -0.8780    0.0000 C   0  0
   15.7120   -1.2900    0.0000 C   0  0
   15.7120   -2.1150    0.0000 C   0  0
   14.9980   -2.5280    0.0000 C   0  0
   14.9980   -3.3530    0.0000 C   0  0
   15.7120   -3.7650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))
LMGP01010633

> <Source_Id>
HMDB07984
LMGP01010633

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14665

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   35.7340  -16.9700    0.0000 C   0  0
   35.7340  -17.7950    0.0000 C   0  0  1  0  0  0
   35.0200  -18.2080    0.0000 C   0  0
   36.4490  -16.5580    0.0000 O   0  0
   34.3050  -17.7950    0.0000 O   0  0
   36.4490  -18.2080    0.0000 O   0  0
   36.4490  -15.7330    0.0000 P   0  0
   35.6240  -15.7330    0.0000 O   0  0
   37.2740  -15.7330    0.0000 O   0  5
   36.4490  -14.9080    0.0000 O   0  0
   37.1630  -14.4950    0.0000 C   0  0
   37.1630  -13.6700    0.0000 C   0  0
   37.8780  -13.2580    0.0000 N   0  3
   38.2900  -13.9720    0.0000 C   0  0
   37.4650  -12.5430    0.0000 C   0  0
   38.5920  -12.8450    0.0000 C   0  0
   22.8740  -17.7950    0.0000 C   0  0
   23.5880  -18.2080    0.0000 C   0  0
   24.3030  -17.7950    0.0000 C   0  0
   25.0170  -18.2080    0.0000 C   0  0
   25.7320  -17.7950    0.0000 C   0  0
   26.4460  -18.2080    0.0000 C   0  0
   27.1610  -17.7950    0.0000 C   0  0
   27.8750  -18.2080    0.0000 C   0  0
   28.5900  -17.7950    0.0000 C   0  0
   29.3040  -18.2080    0.0000 C   0  0
   30.0190  -17.7950    0.0000 C   0  0
   30.7330  -18.2080    0.0000 C   0  0
   31.4480  -17.7950    0.0000 C   0  0
   32.1620  -18.2080    0.0000 C   0  0
   32.8760  -17.7950    0.0000 C   0  0
   33.5910  -18.2080    0.0000 C   0  0
   33.5910  -19.0330    0.0000 O   0  0
   52.1670  -18.2080    0.0000 C   0  0
   51.4530  -17.7950    0.0000 C   0  0
   50.7380  -18.2080    0.0000 C   0  0
   50.0240  -17.7950    0.0000 C   0  0
   49.3090  -18.2080    0.0000 C   0  0
   48.5950  -17.7950    0.0000 C   0  0
   47.8800  -18.2080    0.0000 C   0  0
   47.1660  -17.7950    0.0000 C   0  0
   46.4510  -18.2080    0.0000 C   0  0
   45.7370  -17.7950    0.0000 C   0  0
   45.0220  -18.2080    0.0000 C   0  0
   44.3080  -17.7950    0.0000 C   0  0
   43.5940  -18.2080    0.0000 C   0  0
   42.8790  -17.7950    0.0000 C   0  0
   42.1650  -18.2080    0.0000 C   0  0
   41.4500  -17.7950    0.0000 C   0  0
   40.7360  -18.2080    0.0000 C   0  0
   40.0210  -17.7950    0.0000 C   0  0
   39.3070  -18.2080    0.0000 C   0  0
   38.5920  -17.7950    0.0000 C   0  0
   37.8780  -18.2080    0.0000 C   0  0
   37.1630  -17.7950    0.0000 C   0  0
   37.1630  -16.9700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:0)
LMGP01010636

> <Source_Id>
HMDB07985
LMGP01010636

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14666

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   36.2860   -7.6380    0.0000 C   0  0
   36.2860   -6.8130    0.0000 C   0  0  1  0  0  0
   35.5720   -6.4000    0.0000 C   0  0
   35.5720   -8.0500    0.0000 O   0  0
   34.8570   -6.8130    0.0000 O   0  0
   37.0010   -6.4000    0.0000 O   0  0
   35.5720   -8.8760    0.0000 P   0  0
   36.3970   -8.8760    0.0000 O   0  0
   34.7470   -8.8760    0.0000 O   0  5
   35.5720   -9.7000    0.0000 O   0  0
   34.8570  -10.1130    0.0000 C   0  0
   34.8570  -10.9380    0.0000 C   0  0
   34.1430  -11.3500    0.0000 N   0  3
   33.7300  -10.6360    0.0000 C   0  0
   34.5550  -12.0650    0.0000 C   0  0
   33.4280  -11.7630    0.0000 C   0  0
   23.4260   -6.8130    0.0000 C   0  0
   24.1400   -6.4000    0.0000 C   0  0
   24.8550   -6.8130    0.0000 C   0  0
   25.5690   -6.4000    0.0000 C   0  0
   26.2840   -6.8130    0.0000 C   0  0
   26.9980   -6.4000    0.0000 C   0  0
   27.7130   -6.8130    0.0000 C   0  0
   28.4270   -6.4000    0.0000 C   0  0
   29.1420   -6.8130    0.0000 C   0  0
   29.8560   -6.4000    0.0000 C   0  0
   30.5710   -6.8130    0.0000 C   0  0
   31.2850   -6.4000    0.0000 C   0  0
   32.0000   -6.8130    0.0000 C   0  0
   32.7140   -6.4000    0.0000 C   0  0
   33.4280   -6.8130    0.0000 C   0  0
   34.1430   -6.4000    0.0000 C   0  0
   34.1430   -5.5760    0.0000 O   0  0
   44.1460   -1.4500    0.0000 C   0  0
   44.8600   -1.8630    0.0000 C   0  0
   44.8600   -2.6880    0.0000 C   0  0
   45.5740   -3.1000    0.0000 C   0  0
   45.5740   -3.9260    0.0000 C   0  0
   46.2890   -4.3380    0.0000 C   0  0
   46.2890   -5.1630    0.0000 C   0  0
   47.0030   -5.5760    0.0000 C   0  0
   47.0030   -6.4000    0.0000 C   0  0
   46.2890   -6.8130    0.0000 C   0  0
   45.5740   -6.4000    0.0000 C   0  0
   44.8600   -6.8130    0.0000 C   0  0
   44.1460   -6.4000    0.0000 C   0  0
   43.4310   -6.8130    0.0000 C   0  0
   42.7170   -6.4000    0.0000 C   0  0
   42.0020   -6.8130    0.0000 C   0  0
   41.2880   -6.4000    0.0000 C   0  0
   40.5730   -6.8130    0.0000 C   0  0
   39.8590   -6.4000    0.0000 C   0  0
   39.1440   -6.8130    0.0000 C   0  0
   38.4300   -6.4000    0.0000 C   0  0
   37.7150   -6.8130    0.0000 C   0  0
   37.7150   -7.6380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:1(13Z))
LMGP01010638

> <Source_Id>
HMDB07986
LMGP01010638

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14667

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   36.1340   -7.4460    0.0000 C   0  0
   36.1340   -6.6220    0.0000 C   0  0  1  0  0  0
   35.4200   -6.2090    0.0000 C   0  0
   35.4200   -7.8590    0.0000 O   0  0
   34.7060   -6.6220    0.0000 O   0  0
   36.8490   -6.2090    0.0000 O   0  0
   35.4200   -8.6840    0.0000 P   0  0
   36.2450   -8.6840    0.0000 O   0  0
   34.5950   -8.6840    0.0000 O   0  5
   35.4200   -9.5090    0.0000 O   0  0
   34.7060   -9.9220    0.0000 C   0  0
   34.7060  -10.7460    0.0000 C   0  0
   33.9910  -11.1590    0.0000 N   0  3
   33.5780  -10.4440    0.0000 C   0  0
   34.4040  -11.8730    0.0000 C   0  0
   33.2760  -11.5720    0.0000 C   0  0
   23.2740   -6.6220    0.0000 C   0  0
   23.9880   -6.2090    0.0000 C   0  0
   24.7030   -6.6220    0.0000 C   0  0
   25.4170   -6.2090    0.0000 C   0  0
   26.1320   -6.6220    0.0000 C   0  0
   26.8460   -6.2090    0.0000 C   0  0
   27.5610   -6.6220    0.0000 C   0  0
   28.2750   -6.2090    0.0000 C   0  0
   28.9900   -6.6220    0.0000 C   0  0
   29.7040   -6.2090    0.0000 C   0  0
   30.4190   -6.6220    0.0000 C   0  0
   31.1330   -6.2090    0.0000 C   0  0
   31.8480   -6.6220    0.0000 C   0  0
   32.5620   -6.2090    0.0000 C   0  0
   33.2760   -6.6220    0.0000 C   0  0
   33.9910   -6.2090    0.0000 C   0  0
   33.9910   -5.3840    0.0000 O   0  0
   43.9940   -3.7340    0.0000 C   0  0
   44.7080   -4.1460    0.0000 C   0  0
   45.4220   -3.7340    0.0000 C   0  0
   46.1370   -4.1460    0.0000 C   0  0
   46.8520   -3.7340    0.0000 C   0  0
   47.5660   -4.1460    0.0000 C   0  0
   47.5660   -4.9720    0.0000 C   0  0
   46.8520   -5.3840    0.0000 C   0  0
   46.8520   -6.2090    0.0000 C   0  0
   46.1370   -6.6220    0.0000 C   0  0
   45.4220   -6.2090    0.0000 C   0  0
   44.7080   -6.6220    0.0000 C   0  0
   43.9940   -6.2090    0.0000 C   0  0
   43.2790   -6.6220    0.0000 C   0  0
   42.5650   -6.2090    0.0000 C   0  0
   41.8500   -6.6220    0.0000 C   0  0
   41.1360   -6.2090    0.0000 C   0  0
   40.4210   -6.6220    0.0000 C   0  0
   39.7070   -6.2090    0.0000 C   0  0
   38.9920   -6.6220    0.0000 C   0  0
   38.2780   -6.2090    0.0000 C   0  0
   37.5630   -6.6220    0.0000 C   0  0
   37.5630   -7.4460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:2(13Z,16Z))

> <Source_Id>
HMDB07987

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14668

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   35.5260   -7.4580    0.0000 C   0  0
   35.5260   -6.6330    0.0000 C   0  0  1  0  0  0
   34.8110   -6.2210    0.0000 C   0  0
   34.8110   -7.8710    0.0000 O   0  0
   34.0970   -6.6330    0.0000 O   0  0
   36.2400   -6.2210    0.0000 O   0  0
   34.8110   -8.6960    0.0000 P   0  0
   35.6360   -8.6960    0.0000 O   0  0
   33.9860   -8.6960    0.0000 O   0  5
   34.8110   -9.5210    0.0000 O   0  0
   34.0970   -9.9330    0.0000 C   0  0
   34.0970  -10.7580    0.0000 C   0  0
   33.3820  -11.1710    0.0000 N   0  3
   32.9700  -10.4560    0.0000 C   0  0
   33.7950  -11.8850    0.0000 C   0  0
   32.6680  -11.5830    0.0000 C   0  0
   22.6650   -6.6330    0.0000 C   0  0
   23.3800   -6.2210    0.0000 C   0  0
   24.0940   -6.6330    0.0000 C   0  0
   24.8080   -6.2210    0.0000 C   0  0
   25.5230   -6.6330    0.0000 C   0  0
   26.2370   -6.2210    0.0000 C   0  0
   26.9520   -6.6330    0.0000 C   0  0
   27.6660   -6.2210    0.0000 C   0  0
   28.3810   -6.6330    0.0000 C   0  0
   29.0950   -6.2210    0.0000 C   0  0
   29.8100   -6.6330    0.0000 C   0  0
   30.5240   -6.2210    0.0000 C   0  0
   31.2390   -6.6330    0.0000 C   0  0
   31.9530   -6.2210    0.0000 C   0  0
   32.6680   -6.6330    0.0000 C   0  0
   33.3820   -6.2210    0.0000 C   0  0
   33.3820   -5.3960    0.0000 O   0  0
   41.2410   -4.9830    0.0000 C   0  0
   40.5270   -5.3960    0.0000 C   0  0
   39.8120   -4.9830    0.0000 C   0  0
   39.8120   -4.1580    0.0000 C   0  0
   39.0980   -3.7460    0.0000 C   0  0
   39.0980   -2.9210    0.0000 C   0  0
   39.8120   -2.5080    0.0000 C   0  0
   40.5270   -2.9210    0.0000 C   0  0
   41.2410   -2.5080    0.0000 C   0  0
   41.9560   -2.9210    0.0000 C   0  0
   41.9560   -3.7460    0.0000 C   0  0
   42.6700   -4.1580    0.0000 C   0  0
   42.6700   -4.9830    0.0000 C   0  0
   41.9560   -5.3960    0.0000 C   0  0
   41.9560   -6.2210    0.0000 C   0  0
   41.2410   -6.6330    0.0000 C   0  0
   40.5270   -6.2210    0.0000 C   0  0
   39.8120   -6.6330    0.0000 C   0  0
   39.0980   -6.2210    0.0000 C   0  0
   38.3830   -6.6330    0.0000 C   0  0
   37.6690   -6.2210    0.0000 C   0  0
   36.9540   -6.6330    0.0000 C   0  0
   36.9540   -7.4580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:4(7Z,10Z,13Z,16Z))
LMGP01010642

> <Source_Id>
HMDB07988
LMGP01010642

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14669

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.3180   -9.5980    0.0000 C   0  0
   16.6030   -9.1850    0.0000 C   0  0  1  0  0  0
   15.8890   -9.5980    0.0000 C   0  0
   18.0320   -9.1850    0.0000 O   0  0
   15.1740   -9.1850    0.0000 O   0  0
   16.6030   -8.3600    0.0000 O   0  0
   18.7460   -9.5980    0.0000 P   0  0
   19.1590   -8.8830    0.0000 O   0  0
   18.3340  -10.3120    0.0000 O   0  5
   19.4610  -10.0100    0.0000 O   0  0
   20.1750   -9.5980    0.0000 C   0  0
   20.8900  -10.0100    0.0000 C   0  0
   21.6040   -9.5980    0.0000 N   0  3
   22.0170  -10.3120    0.0000 C   0  0
   22.3190   -9.1850    0.0000 C   0  0
   21.1920   -8.8830    0.0000 C   0  0
    3.7430   -9.1850    0.0000 C   0  0
    4.4570   -9.5980    0.0000 C   0  0
    5.1720   -9.1850    0.0000 C   0  0
    5.8860   -9.5980    0.0000 C   0  0
    6.6000   -9.1850    0.0000 C   0  0
    7.3150   -9.5980    0.0000 C   0  0
    8.0290   -9.1850    0.0000 C   0  0
    8.7440   -9.5980    0.0000 C   0  0
    9.4580   -9.1850    0.0000 C   0  0
   10.1730   -9.5980    0.0000 C   0  0
   10.8870   -9.1850    0.0000 C   0  0
   11.6020   -9.5980    0.0000 C   0  0
   12.3160   -9.1850    0.0000 C   0  0
   13.0310   -9.5980    0.0000 C   0  0
   13.7450   -9.1850    0.0000 C   0  0
   14.4600   -9.5980    0.0000 C   0  0
   14.4600  -10.4230    0.0000 O   0  0
   10.8870   -0.9350    0.0000 C   0  0
   10.8870   -1.7600    0.0000 C   0  0
   11.6020   -2.1730    0.0000 C   0  0
   11.6020   -2.9980    0.0000 C   0  0
   12.3160   -3.4100    0.0000 C   0  0
   12.3160   -4.2350    0.0000 C   0  0
   11.6020   -4.6480    0.0000 C   0  0
   10.8870   -4.2350    0.0000 C   0  0
   10.1730   -4.6480    0.0000 C   0  0
   10.1730   -5.4730    0.0000 C   0  0
   10.8870   -5.8850    0.0000 C   0  0
   10.8870   -6.7100    0.0000 C   0  0
   11.6020   -7.1230    0.0000 C   0  0
   12.3160   -6.7100    0.0000 C   0  0
   12.3160   -5.8850    0.0000 C   0  0
   13.0310   -5.4730    0.0000 C   0  0
   13.7450   -5.8850    0.0000 C   0  0
   14.4600   -5.4730    0.0000 C   0  0
   15.1740   -5.8850    0.0000 C   0  0
   15.1740   -6.7100    0.0000 C   0  0
   15.8890   -7.1230    0.0000 C   0  0
   15.8890   -7.9480    0.0000 C   0  0
   15.1740   -8.3600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z))
LMGP01010645

> <Source_Id>
HMDB07989
LMGP01010645

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14670

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   35.1940   -8.3120    0.0000 C   0  0
   35.1940   -7.4870    0.0000 C   0  0  1  0  0  0
   34.4800   -7.0740    0.0000 C   0  0
   34.4800   -8.7240    0.0000 O   0  0
   33.7650   -7.4870    0.0000 O   0  0
   35.9090   -7.0740    0.0000 O   0  0
   34.4800   -9.5490    0.0000 P   0  0
   35.3050   -9.5490    0.0000 O   0  0
   33.6550   -9.5490    0.0000 O   0  5
   34.4800  -10.3740    0.0000 O   0  0
   33.7650  -10.7870    0.0000 C   0  0
   33.7650  -11.6120    0.0000 C   0  0
   33.0510  -12.0240    0.0000 N   0  3
   32.6380  -11.3100    0.0000 C   0  0
   33.4630  -12.7390    0.0000 C   0  0
   32.3360  -12.4370    0.0000 C   0  0
   22.3340   -7.4870    0.0000 C   0  0
   23.0480   -7.0740    0.0000 C   0  0
   23.7630   -7.4870    0.0000 C   0  0
   24.4770   -7.0740    0.0000 C   0  0
   25.1920   -7.4870    0.0000 C   0  0
   25.9060   -7.0740    0.0000 C   0  0
   26.6210   -7.4870    0.0000 C   0  0
   27.3350   -7.0740    0.0000 C   0  0
   28.0500   -7.4870    0.0000 C   0  0
   28.7640   -7.0740    0.0000 C   0  0
   29.4780   -7.4870    0.0000 C   0  0
   30.1930   -7.0740    0.0000 C   0  0
   30.9080   -7.4870    0.0000 C   0  0
   31.6220   -7.0740    0.0000 C   0  0
   32.3360   -7.4870    0.0000 C   0  0
   33.0510   -7.0740    0.0000 C   0  0
   33.0510   -6.2490    0.0000 O   0  0
   39.4810   -5.8370    0.0000 C   0  0
   38.7670   -6.2490    0.0000 C   0  0
   38.0520   -5.8370    0.0000 C   0  0
   38.0520   -5.0120    0.0000 C   0  0
   38.7670   -4.5990    0.0000 C   0  0
   38.7670   -3.7740    0.0000 C   0  0
   39.4810   -3.3620    0.0000 C   0  0
   40.1960   -3.7740    0.0000 C   0  0
   40.9100   -3.3620    0.0000 C   0  0
   41.6240   -3.7740    0.0000 C   0  0
   41.6240   -4.5990    0.0000 C   0  0
   42.3390   -5.0120    0.0000 C   0  0
   42.3390   -5.8370    0.0000 C   0  0
   41.6240   -6.2490    0.0000 C   0  0
   41.6240   -7.0740    0.0000 C   0  0
   40.9100   -7.4870    0.0000 C   0  0
   40.1960   -7.0740    0.0000 C   0  0
   39.4810   -7.4870    0.0000 C   0  0
   38.7670   -7.0740    0.0000 C   0  0
   38.0520   -7.4870    0.0000 C   0  0
   37.3380   -7.0740    0.0000 C   0  0
   36.6230   -7.4870    0.0000 C   0  0
   36.6230   -8.3120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z))
LMGP01010647

> <Source_Id>
HMDB07990
LMGP01010647

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14671

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.0260   -9.2630    0.0000 C   0  0
   16.3110   -8.8510    0.0000 C   0  0  1  0  0  0
   15.5970   -9.2630    0.0000 C   0  0
   17.7400   -8.8510    0.0000 O   0  0
   14.8820   -8.8510    0.0000 O   0  0
   16.3110   -8.0260    0.0000 O   0  0
   18.4550   -9.2630    0.0000 P   0  0
   18.8670   -8.5490    0.0000 O   0  0
   18.0420   -9.9780    0.0000 O   0  5
   19.1690   -9.6760    0.0000 O   0  0
   19.8840   -9.2630    0.0000 C   0  0
   20.5980   -9.6760    0.0000 C   0  0
   21.3130   -9.2630    0.0000 N   0  3
   21.7250   -9.9780    0.0000 C   0  0
   22.0270   -8.8510    0.0000 C   0  0
   20.9000   -8.5490    0.0000 C   0  0
    3.4510   -8.8510    0.0000 C   0  0
    4.1650   -9.2630    0.0000 C   0  0
    4.8800   -8.8510    0.0000 C   0  0
    5.5940   -9.2630    0.0000 C   0  0
    6.3090   -8.8510    0.0000 C   0  0
    7.0230   -9.2630    0.0000 C   0  0
    7.7380   -8.8510    0.0000 C   0  0
    8.4520   -9.2630    0.0000 C   0  0
    9.1670   -8.8510    0.0000 C   0  0
    9.8810   -9.2630    0.0000 C   0  0
   10.5960   -8.8510    0.0000 C   0  0
   11.3100   -9.2630    0.0000 C   0  0
   12.0240   -8.8510    0.0000 C   0  0
   12.7390   -9.2630    0.0000 C   0  0
   13.4530   -8.8510    0.0000 C   0  0
   14.1680   -9.2630    0.0000 C   0  0
   14.1680  -10.0880    0.0000 O   0  0
   12.0240   -0.6010    0.0000 C   0  0
   12.0240   -1.4260    0.0000 C   0  0
   12.7390   -1.8380    0.0000 C   0  0
   12.7390   -2.6630    0.0000 C   0  0
   12.0240   -3.0760    0.0000 C   0  0
   12.0240   -3.9010    0.0000 C   0  0
   11.3100   -4.3130    0.0000 C   0  0
   10.5960   -3.9010    0.0000 C   0  0
    9.8810   -4.3130    0.0000 C   0  0
    9.8810   -5.1380    0.0000 C   0  0
   10.5960   -5.5510    0.0000 C   0  0
   10.5960   -6.3760    0.0000 C   0  0
   11.3100   -6.7880    0.0000 C   0  0
   12.0240   -6.3760    0.0000 C   0  0
   12.0240   -5.5510    0.0000 C   0  0
   12.7390   -5.1380    0.0000 C   0  0
   13.4530   -5.5510    0.0000 C   0  0
   14.1680   -5.1380    0.0000 C   0  0
   14.8820   -5.5510    0.0000 C   0  0
   14.8820   -6.3760    0.0000 C   0  0
   15.5970   -6.7880    0.0000 C   0  0
   15.5970   -7.6130    0.0000 C   0  0
   14.8820   -8.0260    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010652

> <Source_Id>
HMDB07991
LMGP01010652

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14672

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   36.7000  -17.4700    0.0000 C   0  0
   36.7000  -18.2950    0.0000 C   0  0  1  0  0  0
   35.9860  -18.7070    0.0000 C   0  0
   37.4150  -17.0570    0.0000 O   0  0
   35.2710  -18.2950    0.0000 O   0  0
   37.4150  -18.7070    0.0000 O   0  0
   37.4150  -16.2320    0.0000 P   0  0
   36.5900  -16.2320    0.0000 O   0  0
   38.2400  -16.2320    0.0000 O   0  5
   37.4150  -15.4070    0.0000 O   0  0
   38.1290  -14.9950    0.0000 C   0  0
   38.1290  -14.1700    0.0000 C   0  0
   38.8440  -13.7570    0.0000 N   0  3
   39.2560  -14.4720    0.0000 C   0  0
   38.4310  -13.0430    0.0000 C   0  0
   39.5580  -13.3450    0.0000 C   0  0
   23.8400  -18.2950    0.0000 C   0  0
   24.5540  -18.7070    0.0000 C   0  0
   25.2690  -18.2950    0.0000 C   0  0
   25.9830  -18.7070    0.0000 C   0  0
   26.6980  -18.2950    0.0000 C   0  0
   27.4120  -18.7070    0.0000 C   0  0
   28.1260  -18.2950    0.0000 C   0  0
   28.8410  -18.7070    0.0000 C   0  0
   29.5550  -18.2950    0.0000 C   0  0
   30.2700  -18.7070    0.0000 C   0  0
   30.9840  -18.2950    0.0000 C   0  0
   31.6990  -18.7070    0.0000 C   0  0
   32.4130  -18.2950    0.0000 C   0  0
   33.1280  -18.7070    0.0000 C   0  0
   33.8420  -18.2950    0.0000 C   0  0
   34.5570  -18.7070    0.0000 C   0  0
   34.5570  -19.5320    0.0000 O   0  0
   54.5620  -18.7070    0.0000 C   0  0
   53.8470  -18.2950    0.0000 C   0  0
   53.1330  -18.7070    0.0000 C   0  0
   52.4180  -18.2950    0.0000 C   0  0
   51.7040  -18.7070    0.0000 C   0  0
   50.9900  -18.2950    0.0000 C   0  0
   50.2750  -18.7070    0.0000 C   0  0
   49.5610  -18.2950    0.0000 C   0  0
   48.8460  -18.7070    0.0000 C   0  0
   48.1320  -18.2950    0.0000 C   0  0
   47.4170  -18.7070    0.0000 C   0  0
   46.7030  -18.2950    0.0000 C   0  0
   45.9880  -18.7070    0.0000 C   0  0
   45.2740  -18.2950    0.0000 C   0  0
   44.5590  -18.7070    0.0000 C   0  0
   43.8450  -18.2950    0.0000 C   0  0
   43.1300  -18.7070    0.0000 C   0  0
   42.4160  -18.2950    0.0000 C   0  0
   41.7010  -18.7070    0.0000 C   0  0
   40.9870  -18.2950    0.0000 C   0  0
   40.2720  -18.7070    0.0000 C   0  0
   39.5580  -18.2950    0.0000 C   0  0
   38.8440  -18.7070    0.0000 C   0  0
   38.1290  -18.2950    0.0000 C   0  0
   38.1290  -17.4700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/24:0)
LMGP01010657

> <Source_Id>
HMDB07992
LMGP01010657

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14673

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   36.6170   -8.6800    0.0000 C   0  0
   36.6170   -7.8550    0.0000 C   0  0  1  0  0  0
   35.9020   -7.4430    0.0000 C   0  0
   35.9020   -9.0930    0.0000 O   0  0
   35.1880   -7.8550    0.0000 O   0  0
   37.3310   -7.4430    0.0000 O   0  0
   35.9020   -9.9180    0.0000 P   0  0
   36.7270   -9.9180    0.0000 O   0  0
   35.0770   -9.9180    0.0000 O   0  5
   35.9020  -10.7430    0.0000 O   0  0
   35.1880  -11.1550    0.0000 C   0  0
   35.1880  -11.9800    0.0000 C   0  0
   34.4730  -12.3930    0.0000 N   0  3
   34.0610  -11.6780    0.0000 C   0  0
   34.8860  -13.1070    0.0000 C   0  0
   33.7590  -12.8050    0.0000 C   0  0
   23.7560   -7.8550    0.0000 C   0  0
   24.4710   -7.4430    0.0000 C   0  0
   25.1850   -7.8550    0.0000 C   0  0
   25.9000   -7.4430    0.0000 C   0  0
   26.6140   -7.8550    0.0000 C   0  0
   27.3290   -7.4430    0.0000 C   0  0
   28.0430   -7.8550    0.0000 C   0  0
   28.7580   -7.4430    0.0000 C   0  0
   29.4720   -7.8550    0.0000 C   0  0
   30.1860   -7.4430    0.0000 C   0  0
   30.9010   -7.8550    0.0000 C   0  0
   31.6150   -7.4430    0.0000 C   0  0
   32.3300   -7.8550    0.0000 C   0  0
   33.0440   -7.4430    0.0000 C   0  0
   33.7590   -7.8550    0.0000 C   0  0
   34.4730   -7.4430    0.0000 C   0  0
   34.4730   -6.6180    0.0000 O   0  0
   45.9050   -2.4930    0.0000 C   0  0
   46.6190   -2.9050    0.0000 C   0  0
   46.6190   -3.7300    0.0000 C   0  0
   47.3340   -4.1430    0.0000 C   0  0
   47.3340   -4.9680    0.0000 C   0  0
   48.0480   -5.3800    0.0000 C   0  0
   48.0480   -6.2050    0.0000 C   0  0
   48.7630   -6.6180    0.0000 C   0  0
   48.7630   -7.4430    0.0000 C   0  0
   48.0480   -7.8550    0.0000 C   0  0
   47.3340   -7.4430    0.0000 C   0  0
   46.6190   -7.8550    0.0000 C   0  0
   45.9050   -7.4430    0.0000 C   0  0
   45.1900   -7.8550    0.0000 C   0  0
   44.4760   -7.4430    0.0000 C   0  0
   43.7610   -7.8550    0.0000 C   0  0
   43.0470   -7.4430    0.0000 C   0  0
   42.3320   -7.8550    0.0000 C   0  0
   41.6180   -7.4430    0.0000 C   0  0
   40.9040   -7.8550    0.0000 C   0  0
   40.1890   -7.4430    0.0000 C   0  0
   39.4750   -7.8550    0.0000 C   0  0
   38.7600   -7.4430    0.0000 C   0  0
   38.0460   -7.8550    0.0000 C   0  0
   38.0460   -8.6800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/24:1(15Z))
LMGP01010659

> <Source_Id>
HMDB07993
LMGP01010659

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14674

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   14.4960   -7.4240    0.0000 C   0  0
   13.7810   -7.0120    0.0000 C   0  0
   13.0670   -7.4240    0.0000 C   0  0
   15.2100   -7.0120    0.0000 O   0  0
   12.3520   -7.0120    0.0000 O   0  0
   13.7810   -6.1870    0.0000 O   0  0
   15.9250   -7.4240    0.0000 P   0  0
   16.3370   -6.7100    0.0000 O   0  0
   15.5120   -8.1390    0.0000 O   0  5
   16.6390   -7.8370    0.0000 O   0  0
   17.3540   -7.4240    0.0000 C   0  0
   18.0680   -7.8370    0.0000 C   0  0
   18.7820   -7.4240    0.0000 N   0  3
   19.1950   -8.1390    0.0000 C   0  0
   19.4970   -7.0120    0.0000 C   0  0
   18.3700   -6.7100    0.0000 C   0  0
    0.9210   -7.0120    0.0000 C   0  0
    1.6350   -7.4240    0.0000 C   0  0
    2.3500   -7.0120    0.0000 C   0  0
    3.0640   -7.4240    0.0000 C   0  0
    3.7790   -7.0120    0.0000 C   0  0
    4.4930   -7.4240    0.0000 C   0  0
    5.2080   -7.0120    0.0000 C   0  0
    5.9220   -7.4240    0.0000 C   0  0
    6.6360   -7.0120    0.0000 C   0  0
    7.3510   -7.4240    0.0000 C   0  0
    8.0650   -7.0120    0.0000 C   0  0
    8.7800   -7.4240    0.0000 C   0  0
    9.4940   -7.0120    0.0000 C   0  0
   10.2090   -7.4240    0.0000 C   0  0
   10.9230   -7.0120    0.0000 C   0  0
   11.6380   -7.4240    0.0000 C   0  0
   11.6380   -8.2500    0.0000 O   0  0
   13.0670   -5.7740    0.0000 C   0  0
   13.0670   -4.9500    0.0000 C   0  0
   13.7810   -4.5370    0.0000 C   0  0
   14.4960   -4.9500    0.0000 C   0  0
   15.2100   -4.5370    0.0000 C   0  0
   15.9250   -4.9500    0.0000 C   0  0
   16.6390   -4.5370    0.0000 C   0  0
   17.3540   -4.9500    0.0000 C   0  0
   18.0680   -4.5370    0.0000 C   0  0
   18.7820   -4.9500    0.0000 C   0  0
   19.4970   -4.5370    0.0000 C   0  0
   20.2110   -4.9500    0.0000 C   0  0
   20.9260   -4.5370    0.0000 C   0  0
   21.6400   -4.9500    0.0000 C   0  0
   22.3550   -4.5370    0.0000 C   0  0
   23.0690   -4.9500    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/dm16:0)

> <Source_Id>
HMDB07994

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
14675

> <Molecular_Formula>
C40H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.567241

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   13.5130   -7.2770    0.0000 C   0  0
   12.7990   -6.8640    0.0000 C   0  0
   12.0840   -7.2770    0.0000 C   0  0
   14.2280   -6.8640    0.0000 O   0  0
   11.3700   -6.8640    0.0000 O   0  0
   12.7990   -6.0390    0.0000 O   0  0
   14.9420   -7.2770    0.0000 P   0  0
   15.3550   -6.5620    0.0000 O   0  0
   14.5300   -7.9910    0.0000 O   0  5
   15.6570   -7.6890    0.0000 O   0  0
   16.3710   -7.2770    0.0000 C   0  0
   17.0860   -7.6890    0.0000 C   0  0
   17.8000   -7.2770    0.0000 N   0  3
   18.2130   -7.9910    0.0000 C   0  0
   18.5150   -6.8640    0.0000 C   0  0
   17.3880   -6.5620    0.0000 C   0  0
   -0.0620   -6.8640    0.0000 C   0  0
    0.6530   -7.2770    0.0000 C   0  0
    1.3670   -6.8640    0.0000 C   0  0
    2.0820   -7.2770    0.0000 C   0  0
    2.7960   -6.8640    0.0000 C   0  0
    3.5110   -7.2770    0.0000 C   0  0
    4.2250   -6.8640    0.0000 C   0  0
    4.9400   -7.2770    0.0000 C   0  0
    5.6540   -6.8640    0.0000 C   0  0
    6.3690   -7.2770    0.0000 C   0  0
    7.0830   -6.8640    0.0000 C   0  0
    7.7980   -7.2770    0.0000 C   0  0
    8.5120   -6.8640    0.0000 C   0  0
    9.2260   -7.2770    0.0000 C   0  0
    9.9410   -6.8640    0.0000 C   0  0
   10.6560   -7.2770    0.0000 C   0  0
   10.6560   -8.1020    0.0000 O   0  0
   12.0840   -5.6270    0.0000 C   0  0
   12.0840   -4.8020    0.0000 C   0  0
   12.7990   -4.3890    0.0000 C   0  0
   13.5130   -4.8020    0.0000 C   0  0
   14.2280   -4.3890    0.0000 C   0  0
   14.9420   -4.8020    0.0000 C   0  0
   15.6570   -4.3890    0.0000 C   0  0
   16.3710   -4.8020    0.0000 C   0  0
   17.0860   -4.3890    0.0000 C   0  0
   17.8000   -4.8020    0.0000 C   0  0
   18.5150   -4.3890    0.0000 C   0  0
   19.2290   -4.8020    0.0000 C   0  0
   19.9440   -4.3890    0.0000 C   0  0
   20.6580   -4.8020    0.0000 C   0  0
   21.3720   -4.3890    0.0000 C   0  0
   22.0870   -4.8020    0.0000 C   0  0
   22.8020   -4.3890    0.0000 C   0  0
   23.5160   -4.8020    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/dm18:0)

> <Source_Id>
HMDB07995

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14676

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   14.5730   -8.1690    0.0000 C   0  0
   13.8580   -7.7560    0.0000 C   0  0
   13.1440   -8.1690    0.0000 C   0  0
   15.2870   -7.7560    0.0000 O   0  0
   12.4290   -7.7560    0.0000 O   0  0
   13.8580   -6.9310    0.0000 O   0  0
   16.0020   -8.1690    0.0000 P   0  0
   16.4140   -7.4540    0.0000 O   0  0
   15.5890   -8.8830    0.0000 O   0  5
   16.7160   -8.5810    0.0000 O   0  0
   17.4310   -8.1690    0.0000 C   0  0
   18.1450   -8.5810    0.0000 C   0  0
   18.8600   -8.1690    0.0000 N   0  3
   19.2720   -8.8830    0.0000 C   0  0
   19.5740   -7.7560    0.0000 C   0  0
   18.4470   -7.4540    0.0000 C   0  0
    0.9980   -7.7560    0.0000 C   0  0
    1.7120   -8.1690    0.0000 C   0  0
    2.4270   -7.7560    0.0000 C   0  0
    3.1410   -8.1690    0.0000 C   0  0
    3.8560   -7.7560    0.0000 C   0  0
    4.5700   -8.1690    0.0000 C   0  0
    5.2850   -7.7560    0.0000 C   0  0
    5.9990   -8.1690    0.0000 C   0  0
    6.7140   -7.7560    0.0000 C   0  0
    7.4280   -8.1690    0.0000 C   0  0
    8.1430   -7.7560    0.0000 C   0  0
    8.8570   -8.1690    0.0000 C   0  0
    9.5720   -7.7560    0.0000 C   0  0
   10.2860   -8.1690    0.0000 C   0  0
   11.0000   -7.7560    0.0000 C   0  0
   11.7150   -8.1690    0.0000 C   0  0
   11.7150   -8.9940    0.0000 O   0  0
   13.1440   -6.5190    0.0000 C   0  0
   13.1440   -5.6940    0.0000 C   0  0
   13.8580   -5.2810    0.0000 C   0  0
   13.8580   -4.4560    0.0000 C   0  0
   14.5730   -4.0440    0.0000 C   0  0
   14.5730   -3.2190    0.0000 C   0  0
   15.2870   -2.8060    0.0000 C   0  0
   15.2870   -1.9810    0.0000 C   0  0
   16.0020   -1.5690    0.0000 C   0  0
   16.0020   -0.7440    0.0000 C   0  0
   16.7160   -0.3310    0.0000 C   0  0
   17.4310   -0.7440    0.0000 C   0  0
   17.4310   -1.5690    0.0000 C   0  0
   16.7160   -1.9810    0.0000 C   0  0
   16.7160   -2.8060    0.0000 C   0  0
   16.0020   -3.2190    0.0000 C   0  0
   16.0020   -4.0440    0.0000 C   0  0
   15.2870   -4.4560    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/dm18:1(11Z))

> <Source_Id>
HMDB07996

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14677

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   14.6280   -6.9950    0.0000 C   0  0
   13.9130   -6.5820    0.0000 C   0  0
   13.1990   -6.9950    0.0000 C   0  0
   15.3420   -6.5820    0.0000 O   0  0
   12.4840   -6.5820    0.0000 O   0  0
   13.9130   -5.7570    0.0000 O   0  0
   16.0570   -6.9950    0.0000 P   0  0
   16.4690   -6.2800    0.0000 O   0  0
   15.6440   -7.7090    0.0000 O   0  5
   16.7710   -7.4070    0.0000 O   0  0
   17.4860   -6.9950    0.0000 C   0  0
   18.2000   -7.4070    0.0000 C   0  0
   18.9150   -6.9950    0.0000 N   0  3
   19.3270   -7.7090    0.0000 C   0  0
   19.6290   -6.5820    0.0000 C   0  0
   18.5020   -6.2800    0.0000 C   0  0
    1.0530   -6.5820    0.0000 C   0  0
    1.7670   -6.9950    0.0000 C   0  0
    2.4820   -6.5820    0.0000 C   0  0
    3.1960   -6.9950    0.0000 C   0  0
    3.9110   -6.5820    0.0000 C   0  0
    4.6250   -6.9950    0.0000 C   0  0
    5.3400   -6.5820    0.0000 C   0  0
    6.0540   -6.9950    0.0000 C   0  0
    6.7690   -6.5820    0.0000 C   0  0
    7.4830   -6.9950    0.0000 C   0  0
    8.1980   -6.5820    0.0000 C   0  0
    8.9120   -6.9950    0.0000 C   0  0
    9.6260   -6.5820    0.0000 C   0  0
   10.3410   -6.9950    0.0000 C   0  0
   11.0550   -6.5820    0.0000 C   0  0
   11.7700   -6.9950    0.0000 C   0  0
   11.7700   -7.8200    0.0000 O   0  0
   13.1990   -5.3450    0.0000 C   0  0
   13.1990   -4.5200    0.0000 C   0  0
   13.9130   -4.1070    0.0000 C   0  0
   13.9130   -3.2820    0.0000 C   0  0
   14.6280   -2.8700    0.0000 C   0  0
   14.6280   -2.0450    0.0000 C   0  0
   15.3420   -1.6320    0.0000 C   0  0
   15.3420   -0.8070    0.0000 C   0  0
   16.0570   -0.3950    0.0000 C   0  0
   16.7710   -0.8070    0.0000 C   0  0
   16.7710   -1.6320    0.0000 C   0  0
   16.0570   -2.0450    0.0000 C   0  0
   16.0570   -2.8700    0.0000 C   0  0
   15.3420   -3.2820    0.0000 C   0  0
   15.3420   -4.1070    0.0000 C   0  0
   14.6280   -4.5200    0.0000 C   0  0
   14.6280   -5.3450    0.0000 C   0  0
   15.3420   -5.7570    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:0/dm18:1(9Z))

> <Source_Id>
HMDB07997

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
14678

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.7930  -13.3340    0.0000 C   0  0
   27.7930  -14.1590    0.0000 C   0  0  1  0  0  0
   27.0780  -14.5720    0.0000 C   0  0
   28.5070  -12.9220    0.0000 O   0  0
   26.3640  -14.1590    0.0000 O   0  0
   28.5070  -14.5720    0.0000 O   0  0
   28.5070  -12.0970    0.0000 P   0  0
   27.6820  -12.0970    0.0000 O   0  0
   29.3320  -12.0970    0.0000 O   0  5
   28.5070  -11.2720    0.0000 O   0  0
   29.2220  -10.8590    0.0000 C   0  0
   29.2220  -10.0340    0.0000 C   0  0
   29.9360   -9.6220    0.0000 N   0  3
   30.3480  -10.3360    0.0000 C   0  0
   29.5240   -8.9080    0.0000 C   0  0
   30.6500   -9.2090    0.0000 C   0  0
   24.2200  -15.3970    0.0000 C   0  0
   23.5060  -15.8090    0.0000 C   0  0
   22.7910  -15.3970    0.0000 C   0  0
   22.0770  -15.8090    0.0000 C   0  0
   21.3620  -15.3970    0.0000 C   0  0
   20.6480  -15.8090    0.0000 C   0  0
   19.9330  -15.3970    0.0000 C   0  0
   19.9330  -14.5720    0.0000 C   0  0
   20.6480  -14.1590    0.0000 C   0  0
   21.3620  -14.5720    0.0000 C   0  0
   22.0770  -14.1590    0.0000 C   0  0
   22.7910  -14.5720    0.0000 C   0  0
   23.5060  -14.1590    0.0000 C   0  0
   24.2200  -14.5720    0.0000 C   0  0
   24.9350  -14.1590    0.0000 C   0  0
   25.6490  -14.5720    0.0000 C   0  0
   25.6490  -15.3970    0.0000 O   0  0
   38.5100  -14.5720    0.0000 C   0  0
   37.7950  -14.1590    0.0000 C   0  0
   37.0810  -14.5720    0.0000 C   0  0
   36.3660  -14.1590    0.0000 C   0  0
   35.6520  -14.5720    0.0000 C   0  0
   34.9370  -14.1590    0.0000 C   0  0
   34.2230  -14.5720    0.0000 C   0  0
   33.5080  -14.1590    0.0000 C   0  0
   32.7940  -14.5720    0.0000 C   0  0
   32.0790  -14.1590    0.0000 C   0  0
   31.3650  -14.5720    0.0000 C   0  0
   30.6500  -14.1590    0.0000 C   0  0
   29.9360  -14.5720    0.0000 C   0  0
   29.2220  -14.1590    0.0000 C   0  0
   29.2220  -13.3340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/14:0)

> <Source_Id>
HMDB07998

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14679

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   24.1680   -8.0160    0.0000 C   0  0
   24.1680   -7.1910    0.0000 C   0  0  1  0  0  0
   23.4530   -6.7790    0.0000 C   0  0
   23.4530   -8.4290    0.0000 O   0  0
   22.7390   -7.1910    0.0000 O   0  0
   24.8820   -6.7790    0.0000 O   0  0
   23.4530   -9.2540    0.0000 P   0  0
   24.2780   -9.2540    0.0000 O   0  0
   22.6280   -9.2540    0.0000 O   0  5
   23.4530  -10.0790    0.0000 O   0  0
   22.7390  -10.4910    0.0000 C   0  0
   22.7390  -11.3160    0.0000 C   0  0
   22.0240  -11.7290    0.0000 N   0  3
   21.6120  -11.0140    0.0000 C   0  0
   22.4370  -12.4430    0.0000 C   0  0
   21.3100  -12.1410    0.0000 C   0  0
   17.7370  -10.9040    0.0000 C   0  0
   17.0230  -10.4910    0.0000 C   0  0
   17.0230   -9.6660    0.0000 C   0  0
   16.3080   -9.2540    0.0000 C   0  0
   16.3080   -8.4290    0.0000 C   0  0
   15.5940   -8.0160    0.0000 C   0  0
   15.5940   -7.1910    0.0000 C   0  0
   16.3080   -6.7790    0.0000 C   0  0
   17.0230   -7.1910    0.0000 C   0  0
   17.7370   -6.7790    0.0000 C   0  0
   18.4520   -7.1910    0.0000 C   0  0
   19.1660   -6.7790    0.0000 C   0  0
   19.8810   -7.1910    0.0000 C   0  0
   20.5950   -6.7790    0.0000 C   0  0
   21.3100   -7.1910    0.0000 C   0  0
   22.0240   -6.7790    0.0000 C   0  0
   22.0240   -5.9540    0.0000 O   0  0
   30.5980   -4.3040    0.0000 C   0  0
   31.3120   -4.7160    0.0000 C   0  0
   31.3120   -5.5410    0.0000 C   0  0
   32.0270   -5.9540    0.0000 C   0  0
   32.0270   -6.7790    0.0000 C   0  0
   31.3120   -7.1910    0.0000 C   0  0
   30.5980   -6.7790    0.0000 C   0  0
   29.8830   -7.1910    0.0000 C   0  0
   29.1690   -6.7790    0.0000 C   0  0
   28.4540   -7.1910    0.0000 C   0  0
   27.7400   -6.7790    0.0000 C   0  0
   27.0250   -7.1910    0.0000 C   0  0
   26.3110   -6.7790    0.0000 C   0  0
   25.5960   -7.1910    0.0000 C   0  0
   25.5960   -8.0160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/14:1(9Z))

> <Source_Id>
HMDB07999

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14680

> <Molecular_Formula>
C38H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   26.3640   -9.3670    0.0000 C   0  0
   26.3640   -8.5420    0.0000 C   0  0  1  0  0  0
   25.6500   -8.1300    0.0000 C   0  0
   25.6500   -9.7800    0.0000 O   0  0
   24.9350   -8.5420    0.0000 O   0  0
   27.0780   -8.1300    0.0000 O   0  0
   25.6500  -10.6050    0.0000 P   0  0
   26.4750  -10.6050    0.0000 O   0  0
   24.8250  -10.6050    0.0000 O   0  5
   25.6500  -11.4300    0.0000 O   0  0
   24.9350  -11.8420    0.0000 C   0  0
   24.9350  -12.6670    0.0000 C   0  0
   24.2210  -13.0800    0.0000 N   0  3
   23.8080  -12.3650    0.0000 C   0  0
   24.6330  -13.7940    0.0000 C   0  0
   23.5060  -13.4920    0.0000 C   0  0
   19.9340  -12.2550    0.0000 C   0  0
   19.2190  -11.8420    0.0000 C   0  0
   19.2190  -11.0170    0.0000 C   0  0
   18.5050  -10.6050    0.0000 C   0  0
   18.5050   -9.7800    0.0000 C   0  0
   17.7900   -9.3670    0.0000 C   0  0
   17.7900   -8.5420    0.0000 C   0  0
   18.5050   -8.1300    0.0000 C   0  0
   19.2190   -8.5420    0.0000 C   0  0
   19.9340   -8.1300    0.0000 C   0  0
   20.6480   -8.5420    0.0000 C   0  0
   21.3630   -8.1300    0.0000 C   0  0
   22.0770   -8.5420    0.0000 C   0  0
   22.7920   -8.1300    0.0000 C   0  0
   23.5060   -8.5420    0.0000 C   0  0
   24.2210   -8.1300    0.0000 C   0  0
   24.2210   -7.3050    0.0000 O   0  0
   37.7960   -8.5420    0.0000 C   0  0
   37.0810   -8.1300    0.0000 C   0  0
   36.3670   -8.5420    0.0000 C   0  0
   35.6520   -8.1300    0.0000 C   0  0
   34.9380   -8.5420    0.0000 C   0  0
   34.2230   -8.1300    0.0000 C   0  0
   33.5090   -8.5420    0.0000 C   0  0
   32.7940   -8.1300    0.0000 C   0  0
   32.0800   -8.5420    0.0000 C   0  0
   31.3650   -8.1300    0.0000 C   0  0
   30.6510   -8.5420    0.0000 C   0  0
   29.9360   -8.1300    0.0000 C   0  0
   29.2220   -8.5420    0.0000 C   0  0
   28.5080   -8.1300    0.0000 C   0  0
   27.7930   -8.5420    0.0000 C   0  0
   27.7930   -9.3670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/15:0)

> <Source_Id>
HMDB08000

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14681

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.1240  -12.6330    0.0000 C   0  0
   25.1240  -13.4580    0.0000 C   0  0  1  0  0  0
   24.4100  -13.8710    0.0000 C   0  0
   25.8380  -12.2210    0.0000 O   0  0
   23.6950  -13.4580    0.0000 O   0  0
   25.8380  -13.8710    0.0000 O   0  0
   25.8380  -11.3960    0.0000 P   0  0
   25.0130  -11.3960    0.0000 O   0  0
   26.6630  -11.3960    0.0000 O   0  5
   25.8380  -10.5710    0.0000 O   0  0
   26.5530  -10.1580    0.0000 C   0  0
   26.5530   -9.3330    0.0000 C   0  0
   27.2670   -8.9210    0.0000 N   0  3
   27.6800   -9.6350    0.0000 C   0  0
   26.8550   -8.2060    0.0000 C   0  0
   27.9820   -8.5080    0.0000 C   0  0
   21.5520  -14.6960    0.0000 C   0  0
   20.8370  -15.1080    0.0000 C   0  0
   20.1230  -14.6960    0.0000 C   0  0
   19.4080  -15.1080    0.0000 C   0  0
   18.6940  -14.6960    0.0000 C   0  0
   17.9790  -15.1080    0.0000 C   0  0
   17.2650  -14.6960    0.0000 C   0  0
   17.2650  -13.8710    0.0000 C   0  0
   17.9790  -13.4580    0.0000 C   0  0
   18.6940  -13.8710    0.0000 C   0  0
   19.4080  -13.4580    0.0000 C   0  0
   20.1230  -13.8710    0.0000 C   0  0
   20.8370  -13.4580    0.0000 C   0  0
   21.5520  -13.8710    0.0000 C   0  0
   22.2660  -13.4580    0.0000 C   0  0
   22.9800  -13.8710    0.0000 C   0  0
   22.9800  -14.6960    0.0000 O   0  0
   37.2700  -13.8710    0.0000 C   0  0
   36.5560  -13.4580    0.0000 C   0  0
   35.8410  -13.8710    0.0000 C   0  0
   35.1260  -13.4580    0.0000 C   0  0
   34.4120  -13.8710    0.0000 C   0  0
   33.6980  -13.4580    0.0000 C   0  0
   32.9830  -13.8710    0.0000 C   0  0
   32.2690  -13.4580    0.0000 C   0  0
   31.5540  -13.8710    0.0000 C   0  0
   30.8400  -13.4580    0.0000 C   0  0
   30.1250  -13.8710    0.0000 C   0  0
   29.4110  -13.4580    0.0000 C   0  0
   28.6960  -13.8710    0.0000 C   0  0
   27.9820  -13.4580    0.0000 C   0  0
   27.2670  -13.8710    0.0000 C   0  0
   26.5530  -13.4580    0.0000 C   0  0
   26.5530  -12.6330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/16:0)

> <Source_Id>
HMDB08001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14682

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   24.3950   -8.7100    0.0000 C   0  0
   24.3950   -7.8850    0.0000 C   0  0  1  0  0  0
   23.6800   -7.4730    0.0000 C   0  0
   23.6800   -9.1230    0.0000 O   0  0
   22.9660   -7.8850    0.0000 O   0  0
   25.1090   -7.4730    0.0000 O   0  0
   23.6800   -9.9480    0.0000 P   0  0
   24.5050   -9.9480    0.0000 O   0  0
   22.8550   -9.9480    0.0000 O   0  5
   23.6800  -10.7730    0.0000 O   0  0
   22.9660  -11.1850    0.0000 C   0  0
   22.9660  -12.0100    0.0000 C   0  0
   22.2510  -12.4230    0.0000 N   0  3
   21.8390  -11.7080    0.0000 C   0  0
   22.6640  -13.1370    0.0000 C   0  0
   21.5370  -12.8350    0.0000 C   0  0
   17.9650  -11.5980    0.0000 C   0  0
   17.2500  -11.1850    0.0000 C   0  0
   17.2500  -10.3600    0.0000 C   0  0
   16.5360   -9.9480    0.0000 C   0  0
   16.5360   -9.1230    0.0000 C   0  0
   15.8210   -8.7100    0.0000 C   0  0
   15.8210   -7.8850    0.0000 C   0  0
   16.5360   -7.4730    0.0000 C   0  0
   17.2500   -7.8850    0.0000 C   0  0
   17.9650   -7.4730    0.0000 C   0  0
   18.6790   -7.8850    0.0000 C   0  0
   19.3940   -7.4730    0.0000 C   0  0
   20.1080   -7.8850    0.0000 C   0  0
   20.8220   -7.4730    0.0000 C   0  0
   21.5370   -7.8850    0.0000 C   0  0
   22.2510   -7.4730    0.0000 C   0  0
   22.2510   -6.6480    0.0000 O   0  0
   30.1110   -3.7600    0.0000 C   0  0
   30.8250   -4.1730    0.0000 C   0  0
   30.8250   -4.9980    0.0000 C   0  0
   31.5400   -5.4100    0.0000 C   0  0
   31.5400   -6.2350    0.0000 C   0  0
   32.2540   -6.6480    0.0000 C   0  0
   32.2540   -7.4730    0.0000 C   0  0
   31.5400   -7.8850    0.0000 C   0  0
   30.8250   -7.4730    0.0000 C   0  0
   30.1110   -7.8850    0.0000 C   0  0
   29.3960   -7.4730    0.0000 C   0  0
   28.6820   -7.8850    0.0000 C   0  0
   27.9670   -7.4730    0.0000 C   0  0
   27.2530   -7.8850    0.0000 C   0  0
   26.5380   -7.4730    0.0000 C   0  0
   25.8240   -7.8850    0.0000 C   0  0
   25.8240   -8.7100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/16:1(9Z))
LMGP01010684

> <Source_Id>
HMDB08002
LMGP01010684

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14683

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   26.2650  -12.4480    0.0000 C   0  0
   26.2650  -13.2730    0.0000 C   0  0  1  0  0  0
   25.5510  -13.6860    0.0000 C   0  0
   26.9800  -12.0360    0.0000 O   0  0
   24.8360  -13.2730    0.0000 O   0  0
   26.9800  -13.6860    0.0000 O   0  0
   26.9800  -11.2110    0.0000 P   0  0
   26.1550  -11.2110    0.0000 O   0  0
   27.8050  -11.2110    0.0000 O   0  5
   26.9800  -10.3860    0.0000 O   0  0
   27.6940   -9.9730    0.0000 C   0  0
   27.6940   -9.1480    0.0000 C   0  0
   28.4080   -8.7360    0.0000 N   0  3
   28.8210   -9.4500    0.0000 C   0  0
   27.9960   -8.0210    0.0000 C   0  0
   29.1230   -8.3230    0.0000 C   0  0
   22.6930  -14.5110    0.0000 C   0  0
   21.9780  -14.9230    0.0000 C   0  0
   21.2640  -14.5110    0.0000 C   0  0
   20.5490  -14.9230    0.0000 C   0  0
   19.8350  -14.5110    0.0000 C   0  0
   19.1200  -14.9230    0.0000 C   0  0
   18.4060  -14.5110    0.0000 C   0  0
   18.4060  -13.6860    0.0000 C   0  0
   19.1200  -13.2730    0.0000 C   0  0
   19.8350  -13.6860    0.0000 C   0  0
   20.5490  -13.2730    0.0000 C   0  0
   21.2640  -13.6860    0.0000 C   0  0
   21.9780  -13.2730    0.0000 C   0  0
   22.6930  -13.6860    0.0000 C   0  0
   23.4070  -13.2730    0.0000 C   0  0
   24.1220  -13.6860    0.0000 C   0  0
   24.1220  -14.5110    0.0000 O   0  0
   39.8400  -13.6860    0.0000 C   0  0
   39.1260  -13.2730    0.0000 C   0  0
   38.4110  -13.6860    0.0000 C   0  0
   37.6970  -13.2730    0.0000 C   0  0
   36.9820  -13.6860    0.0000 C   0  0
   36.2680  -13.2730    0.0000 C   0  0
   35.5530  -13.6860    0.0000 C   0  0
   34.8390  -13.2730    0.0000 C   0  0
   34.1240  -13.6860    0.0000 C   0  0
   33.4100  -13.2730    0.0000 C   0  0
   32.6950  -13.6860    0.0000 C   0  0
   31.9810  -13.2730    0.0000 C   0  0
   31.2660  -13.6860    0.0000 C   0  0
   30.5520  -13.2730    0.0000 C   0  0
   29.8370  -13.6860    0.0000 C   0  0
   29.1230  -13.2730    0.0000 C   0  0
   28.4080  -13.6860    0.0000 C   0  0
   27.6940  -13.2730    0.0000 C   0  0
   27.6940  -12.4480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:0)

> <Source_Id>
HMDB08003

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14684

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.9580   -7.5620    0.0000 C   0  0
   24.9580   -6.7370    0.0000 C   0  0  1  0  0  0
   24.2440   -6.3240    0.0000 C   0  0
   24.2440   -7.9740    0.0000 O   0  0
   23.5290   -6.7370    0.0000 O   0  0
   25.6720   -6.3240    0.0000 O   0  0
   24.2440   -8.7990    0.0000 P   0  0
   25.0680   -8.7990    0.0000 O   0  0
   23.4180   -8.7990    0.0000 O   0  5
   24.2440   -9.6240    0.0000 O   0  0
   23.5290  -10.0370    0.0000 C   0  0
   23.5290  -10.8620    0.0000 C   0  0
   22.8150  -11.2740    0.0000 N   0  3
   22.4020  -10.5600    0.0000 C   0  0
   23.2270  -11.9890    0.0000 C   0  0
   22.1000  -11.6870    0.0000 C   0  0
   18.5280  -10.4490    0.0000 C   0  0
   17.8130  -10.0370    0.0000 C   0  0
   17.8130   -9.2120    0.0000 C   0  0
   17.0990   -8.7990    0.0000 C   0  0
   17.0990   -7.9740    0.0000 C   0  0
   16.3840   -7.5620    0.0000 C   0  0
   16.3840   -6.7370    0.0000 C   0  0
   17.0990   -6.3240    0.0000 C   0  0
   17.8130   -6.7370    0.0000 C   0  0
   18.5280   -6.3240    0.0000 C   0  0
   19.2420   -6.7370    0.0000 C   0  0
   19.9570   -6.3240    0.0000 C   0  0
   20.6710   -6.7370    0.0000 C   0  0
   21.3860   -6.3240    0.0000 C   0  0
   22.1000   -6.7370    0.0000 C   0  0
   22.8150   -6.3240    0.0000 C   0  0
   22.8150   -5.4990    0.0000 O   0  0
   32.1030   -2.6120    0.0000 C   0  0
   32.8170   -3.0240    0.0000 C   0  0
   32.8170   -3.8490    0.0000 C   0  0
   33.5320   -4.2620    0.0000 C   0  0
   33.5320   -5.0870    0.0000 C   0  0
   34.2460   -5.4990    0.0000 C   0  0
   34.2460   -6.3240    0.0000 C   0  0
   33.5320   -6.7370    0.0000 C   0  0
   32.8170   -6.3240    0.0000 C   0  0
   32.1030   -6.7370    0.0000 C   0  0
   31.3880   -6.3240    0.0000 C   0  0
   30.6740   -6.7370    0.0000 C   0  0
   29.9590   -6.3240    0.0000 C   0  0
   29.2450   -6.7370    0.0000 C   0  0
   28.5300   -6.3240    0.0000 C   0  0
   27.8160   -6.7370    0.0000 C   0  0
   27.1010   -6.3240    0.0000 C   0  0
   26.3870   -6.7370    0.0000 C   0  0
   26.3870   -7.5620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:1(11Z))
LMGP01010687

> <Source_Id>
HMDB08004
LMGP01010687

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14685

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   23.5380   -8.9350    0.0000 C   0  0
   23.5380   -8.1100    0.0000 C   0  0  1  0  0  0
   22.8240   -7.6980    0.0000 C   0  0
   22.8240   -9.3480    0.0000 O   0  0
   22.1090   -8.1100    0.0000 O   0  0
   24.2530   -7.6980    0.0000 O   0  0
   22.8240  -10.1730    0.0000 P   0  0
   23.6490  -10.1730    0.0000 O   0  0
   21.9990  -10.1730    0.0000 O   0  5
   22.8240  -10.9980    0.0000 O   0  0
   22.1090  -11.4100    0.0000 C   0  0
   22.1090  -12.2350    0.0000 C   0  0
   21.3950  -12.6480    0.0000 N   0  3
   20.9820  -11.9330    0.0000 C   0  0
   21.8070  -13.3620    0.0000 C   0  0
   20.6800  -13.0600    0.0000 C   0  0
   17.1080  -11.8230    0.0000 C   0  0
   16.3940  -11.4100    0.0000 C   0  0
   16.3940  -10.5850    0.0000 C   0  0
   15.6790  -10.1730    0.0000 C   0  0
   15.6790   -9.3480    0.0000 C   0  0
   14.9650   -8.9350    0.0000 C   0  0
   14.9650   -8.1100    0.0000 C   0  0
   15.6790   -7.6980    0.0000 C   0  0
   16.3940   -8.1100    0.0000 C   0  0
   17.1080   -7.6980    0.0000 C   0  0
   17.8220   -8.1100    0.0000 C   0  0
   18.5370   -7.6980    0.0000 C   0  0
   19.2520   -8.1100    0.0000 C   0  0
   19.9660   -7.6980    0.0000 C   0  0
   20.6800   -8.1100    0.0000 C   0  0
   21.3950   -7.6980    0.0000 C   0  0
   21.3950   -6.8730    0.0000 O   0  0
   28.5400   -2.7480    0.0000 C   0  0
   29.2540   -3.1600    0.0000 C   0  0
   29.2540   -3.9850    0.0000 C   0  0
   29.9680   -4.3980    0.0000 C   0  0
   29.9680   -5.2230    0.0000 C   0  0
   30.6830   -5.6350    0.0000 C   0  0
   30.6830   -6.4600    0.0000 C   0  0
   31.3980   -6.8730    0.0000 C   0  0
   31.3980   -7.6980    0.0000 C   0  0
   30.6830   -8.1100    0.0000 C   0  0
   29.9680   -7.6980    0.0000 C   0  0
   29.2540   -8.1100    0.0000 C   0  0
   28.5400   -7.6980    0.0000 C   0  0
   27.8250   -8.1100    0.0000 C   0  0
   27.1110   -7.6980    0.0000 C   0  0
   26.3960   -8.1100    0.0000 C   0  0
   25.6820   -7.6980    0.0000 C   0  0
   24.9670   -8.1100    0.0000 C   0  0
   24.9670   -8.9350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:1(9Z))
LMGP01010688

> <Source_Id>
HMDB08005
LMGP01010688

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14686

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   23.2980   -9.8860    0.0000 C   0  0
   23.2980   -9.0620    0.0000 C   0  0  1  0  0  0
   22.5840   -8.6490    0.0000 C   0  0
   22.5840  -10.2990    0.0000 O   0  0
   21.8690   -9.0620    0.0000 O   0  0
   24.0120   -8.6490    0.0000 O   0  0
   22.5840  -11.1240    0.0000 P   0  0
   23.4080  -11.1240    0.0000 O   0  0
   21.7580  -11.1240    0.0000 O   0  5
   22.5840  -11.9490    0.0000 O   0  0
   21.8690  -12.3620    0.0000 C   0  0
   21.8690  -13.1860    0.0000 C   0  0
   21.1550  -13.5990    0.0000 N   0  3
   20.7420  -12.8840    0.0000 C   0  0
   21.5670  -14.3140    0.0000 C   0  0
   20.4400  -14.0120    0.0000 C   0  0
   16.8680  -12.7740    0.0000 C   0  0
   16.1530  -12.3620    0.0000 C   0  0
   16.1530  -11.5360    0.0000 C   0  0
   15.4390  -11.1240    0.0000 C   0  0
   15.4390  -10.2990    0.0000 C   0  0
   14.7240   -9.8860    0.0000 C   0  0
   14.7240   -9.0620    0.0000 C   0  0
   15.4390   -8.6490    0.0000 C   0  0
   16.1530   -9.0620    0.0000 C   0  0
   16.8680   -8.6490    0.0000 C   0  0
   17.5820   -9.0620    0.0000 C   0  0
   18.2970   -8.6490    0.0000 C   0  0
   19.0110   -9.0620    0.0000 C   0  0
   19.7260   -8.6490    0.0000 C   0  0
   20.4400   -9.0620    0.0000 C   0  0
   21.1550   -8.6490    0.0000 C   0  0
   21.1550   -7.8240    0.0000 O   0  0
   28.2990   -6.1740    0.0000 C   0  0
   29.0140   -6.5860    0.0000 C   0  0
   29.7280   -6.1740    0.0000 C   0  0
   30.4430   -6.5860    0.0000 C   0  0
   31.1570   -6.1740    0.0000 C   0  0
   31.8720   -6.5860    0.0000 C   0  0
   31.8720   -7.4120    0.0000 C   0  0
   31.1570   -7.8240    0.0000 C   0  0
   31.1570   -8.6490    0.0000 C   0  0
   30.4430   -9.0620    0.0000 C   0  0
   29.7280   -8.6490    0.0000 C   0  0
   29.0140   -9.0620    0.0000 C   0  0
   28.2990   -8.6490    0.0000 C   0  0
   27.5850   -9.0620    0.0000 C   0  0
   26.8700   -8.6490    0.0000 C   0  0
   26.1560   -9.0620    0.0000 C   0  0
   25.4410   -8.6490    0.0000 C   0  0
   24.7270   -9.0620    0.0000 C   0  0
   24.7270   -9.8860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:2(9Z,12Z))
LMGP01010690

> <Source_Id>
HMDB08006
LMGP01010690

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14687

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   12.5050  -11.0140    0.0000 C   0  0
   11.7910  -11.4270    0.0000 C   0  0  1  0  0  0
   11.0760  -11.0140    0.0000 C   0  0
   13.2200  -11.4270    0.0000 O   0  0
   10.3620  -11.4270    0.0000 O   0  0
   11.7910  -12.2520    0.0000 O   0  0
   13.9340  -11.0140    0.0000 P   0  0
   14.3470  -11.7290    0.0000 O   0  0
   13.5220  -10.3000    0.0000 O   0  5
   14.6490  -10.6020    0.0000 O   0  0
   15.3630  -11.0140    0.0000 C   0  0
   16.0780  -10.6020    0.0000 C   0  0
   16.7920  -11.0140    0.0000 N   0  3
   17.2050  -10.3000    0.0000 C   0  0
   17.5070  -11.4270    0.0000 C   0  0
   16.3800  -11.7290    0.0000 C   0  0
    5.3610  -15.1390    0.0000 C   0  0
    4.6460  -14.7270    0.0000 C   0  0
    4.6460  -13.9020    0.0000 C   0  0
    3.9320  -13.4890    0.0000 C   0  0
    3.9320  -12.6640    0.0000 C   0  0
    3.2170  -12.2520    0.0000 C   0  0
    3.2170  -11.4270    0.0000 C   0  0
    3.9320  -11.0140    0.0000 C   0  0
    4.6460  -11.4270    0.0000 C   0  0
    5.3610  -11.0140    0.0000 C   0  0
    6.0750  -11.4270    0.0000 C   0  0
    6.7900  -11.0140    0.0000 C   0  0
    7.5040  -11.4270    0.0000 C   0  0
    8.2180  -11.0140    0.0000 C   0  0
    8.9330  -11.4270    0.0000 C   0  0
    9.6470  -11.0140    0.0000 C   0  0
    9.6470  -10.1890    0.0000 O   0  0
   13.9340  -13.4890    0.0000 C   0  0
   14.6490  -13.9020    0.0000 C   0  0
   15.3630  -13.4890    0.0000 C   0  0
   16.0780  -13.9020    0.0000 C   0  0
   16.7920  -13.4890    0.0000 C   0  0
   17.5070  -13.9020    0.0000 C   0  0
   17.5070  -14.7270    0.0000 C   0  0
   16.7920  -15.1390    0.0000 C   0  0
   16.7920  -15.9640    0.0000 C   0  0
   16.0780  -16.3770    0.0000 C   0  0
   15.3630  -15.9640    0.0000 C   0  0
   14.6490  -16.3770    0.0000 C   0  0
   13.9340  -15.9640    0.0000 C   0  0
   13.9340  -15.1390    0.0000 C   0  0
   13.2200  -14.7270    0.0000 C   0  0
   13.2200  -13.9020    0.0000 C   0  0
   12.5050  -13.4890    0.0000 C   0  0
   12.5050  -12.6640    0.0000 C   0  0
   13.2200  -12.2520    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08007

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14688

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.2790   -7.8230    0.0000 C   0  0
   24.2790   -6.9980    0.0000 C   0  0  1  0  0  0
   23.5640   -6.5860    0.0000 C   0  0
   23.5640   -8.2360    0.0000 O   0  0
   22.8500   -6.9980    0.0000 O   0  0
   24.9940   -6.5860    0.0000 O   0  0
   23.5640   -9.0610    0.0000 P   0  0
   24.3900   -9.0610    0.0000 O   0  0
   22.7400   -9.0610    0.0000 O   0  5
   23.5640   -9.8860    0.0000 O   0  0
   22.8500  -10.2980    0.0000 C   0  0
   22.8500  -11.1230    0.0000 C   0  0
   22.1360  -11.5360    0.0000 N   0  3
   21.7230  -10.8210    0.0000 C   0  0
   22.5480  -12.2500    0.0000 C   0  0
   21.4210  -11.9480    0.0000 C   0  0
   17.8490  -10.7110    0.0000 C   0  0
   17.1340  -10.2980    0.0000 C   0  0
   17.1340   -9.4730    0.0000 C   0  0
   16.4200   -9.0610    0.0000 C   0  0
   16.4200   -8.2360    0.0000 C   0  0
   15.7050   -7.8230    0.0000 C   0  0
   15.7050   -6.9980    0.0000 C   0  0
   16.4200   -6.5860    0.0000 C   0  0
   17.1340   -6.9980    0.0000 C   0  0
   17.8490   -6.5860    0.0000 C   0  0
   18.5630   -6.9980    0.0000 C   0  0
   19.2780   -6.5860    0.0000 C   0  0
   19.9920   -6.9980    0.0000 C   0  0
   20.7070   -6.5860    0.0000 C   0  0
   21.4210   -6.9980    0.0000 C   0  0
   22.1360   -6.5860    0.0000 C   0  0
   22.1360   -5.7610    0.0000 O   0  0
   29.9950   -2.8730    0.0000 C   0  0
   30.7090   -3.2860    0.0000 C   0  0
   31.4240   -2.8730    0.0000 C   0  0
   32.1380   -3.2860    0.0000 C   0  0
   32.1380   -4.1110    0.0000 C   0  0
   32.8530   -4.5230    0.0000 C   0  0
   32.8530   -5.3480    0.0000 C   0  0
   32.1380   -5.7610    0.0000 C   0  0
   32.1380   -6.5860    0.0000 C   0  0
   31.4240   -6.9980    0.0000 C   0  0
   30.7090   -6.5860    0.0000 C   0  0
   29.9950   -6.9980    0.0000 C   0  0
   29.2800   -6.5860    0.0000 C   0  0
   28.5660   -6.9980    0.0000 C   0  0
   27.8510   -6.5860    0.0000 C   0  0
   27.1370   -6.9980    0.0000 C   0  0
   26.4220   -6.5860    0.0000 C   0  0
   25.7080   -6.9980    0.0000 C   0  0
   25.7080   -7.8230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08008

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14689

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   12.9240  -11.7300    0.0000 C   0  0
   12.2090  -12.1430    0.0000 C   0  0  1  0  0  0
   11.4950  -11.7300    0.0000 C   0  0
   13.6380  -12.1430    0.0000 O   0  0
   10.7800  -12.1430    0.0000 O   0  0
   12.2090  -12.9680    0.0000 O   0  0
   14.3530  -11.7300    0.0000 P   0  0
   14.7650  -12.4450    0.0000 O   0  0
   13.9400  -11.0160    0.0000 O   0  5
   15.0670  -11.3180    0.0000 O   0  0
   15.7820  -11.7300    0.0000 C   0  0
   16.4960  -11.3180    0.0000 C   0  0
   17.2100  -11.7300    0.0000 N   0  3
   17.6230  -11.0160    0.0000 C   0  0
   17.9250  -12.1430    0.0000 C   0  0
   16.7980  -12.4450    0.0000 C   0  0
    5.7790  -15.8560    0.0000 C   0  0
    5.0640  -15.4430    0.0000 C   0  0
    5.0640  -14.6180    0.0000 C   0  0
    4.3500  -14.2060    0.0000 C   0  0
    4.3500  -13.3800    0.0000 C   0  0
    3.6360  -12.9680    0.0000 C   0  0
    3.6360  -12.1430    0.0000 C   0  0
    4.3500  -11.7300    0.0000 C   0  0
    5.0640  -12.1430    0.0000 C   0  0
    5.7790  -11.7300    0.0000 C   0  0
    6.4930  -12.1430    0.0000 C   0  0
    7.2080  -11.7300    0.0000 C   0  0
    7.9220  -12.1430    0.0000 C   0  0
    8.6370  -11.7300    0.0000 C   0  0
    9.3510  -12.1430    0.0000 C   0  0
   10.0660  -11.7300    0.0000 C   0  0
   10.0660  -10.9060    0.0000 O   0  0
   15.0670  -12.9680    0.0000 C   0  0
   15.7820  -13.3800    0.0000 C   0  0
   16.4960  -12.9680    0.0000 C   0  0
   17.2100  -13.3800    0.0000 C   0  0
   17.2100  -14.2060    0.0000 C   0  0
   17.9250  -14.6180    0.0000 C   0  0
   17.9250  -15.4430    0.0000 C   0  0
   17.2100  -15.8560    0.0000 C   0  0
   17.2100  -16.6800    0.0000 C   0  0
   16.4960  -17.0930    0.0000 C   0  0
   15.7820  -16.6800    0.0000 C   0  0
   15.0670  -17.0930    0.0000 C   0  0
   14.3530  -16.6800    0.0000 C   0  0
   14.3530  -15.8560    0.0000 C   0  0
   13.6380  -15.4430    0.0000 C   0  0
   13.6380  -14.6180    0.0000 C   0  0
   12.9240  -14.2060    0.0000 C   0  0
   12.9240  -13.3800    0.0000 C   0  0
   13.6380  -12.9680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/18:4(6Z,9Z,12Z,15Z))
LMGP01010692

> <Source_Id>
HMDB08009
LMGP01010692

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14690

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.2460  -14.7730    0.0000 C   0  0
   26.2460  -15.5980    0.0000 C   0  0  1  0  0  0
   25.5320  -16.0110    0.0000 C   0  0
   26.9600  -14.3610    0.0000 O   0  0
   24.8170  -15.5980    0.0000 O   0  0
   26.9600  -16.0110    0.0000 O   0  0
   26.9600  -13.5360    0.0000 P   0  0
   26.1360  -13.5360    0.0000 O   0  0
   27.7860  -13.5360    0.0000 O   0  5
   26.9600  -12.7110    0.0000 O   0  0
   27.6750  -12.2980    0.0000 C   0  0
   27.6750  -11.4730    0.0000 C   0  0
   28.3900  -11.0610    0.0000 N   0  3
   28.8020  -11.7750    0.0000 C   0  0
   27.9770  -10.3460    0.0000 C   0  0
   29.1040  -10.6480    0.0000 C   0  0
   22.6740  -16.8360    0.0000 C   0  0
   21.9590  -17.2480    0.0000 C   0  0
   21.2450  -16.8360    0.0000 C   0  0
   20.5300  -17.2480    0.0000 C   0  0
   19.8160  -16.8360    0.0000 C   0  0
   19.1010  -17.2480    0.0000 C   0  0
   18.3870  -16.8360    0.0000 C   0  0
   18.3870  -16.0110    0.0000 C   0  0
   19.1010  -15.5980    0.0000 C   0  0
   19.8160  -16.0110    0.0000 C   0  0
   20.5300  -15.5980    0.0000 C   0  0
   21.2450  -16.0110    0.0000 C   0  0
   21.9590  -15.5980    0.0000 C   0  0
   22.6740  -16.0110    0.0000 C   0  0
   23.3880  -15.5980    0.0000 C   0  0
   24.1030  -16.0110    0.0000 C   0  0
   24.1030  -16.8360    0.0000 O   0  0
   41.2500  -16.0110    0.0000 C   0  0
   40.5360  -15.5980    0.0000 C   0  0
   39.8210  -16.0110    0.0000 C   0  0
   39.1060  -15.5980    0.0000 C   0  0
   38.3920  -16.0110    0.0000 C   0  0
   37.6780  -15.5980    0.0000 C   0  0
   36.9630  -16.0110    0.0000 C   0  0
   36.2490  -15.5980    0.0000 C   0  0
   35.5340  -16.0110    0.0000 C   0  0
   34.8200  -15.5980    0.0000 C   0  0
   34.1050  -16.0110    0.0000 C   0  0
   33.3910  -15.5980    0.0000 C   0  0
   32.6760  -16.0110    0.0000 C   0  0
   31.9620  -15.5980    0.0000 C   0  0
   31.2470  -16.0110    0.0000 C   0  0
   30.5330  -15.5980    0.0000 C   0  0
   29.8180  -16.0110    0.0000 C   0  0
   29.1040  -15.5980    0.0000 C   0  0
   28.3900  -16.0110    0.0000 C   0  0
   27.6750  -15.5980    0.0000 C   0  0
   27.6750  -14.7730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:0)

> <Source_Id>
HMDB08010

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14691

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   23.9680   -9.4690    0.0000 C   0  0
   23.9680   -8.6440    0.0000 C   0  0  1  0  0  0
   23.2530   -8.2320    0.0000 C   0  0
   23.2530   -9.8820    0.0000 O   0  0
   22.5390   -8.6440    0.0000 O   0  0
   24.6820   -8.2320    0.0000 O   0  0
   23.2530  -10.7070    0.0000 P   0  0
   24.0780  -10.7070    0.0000 O   0  0
   22.4280  -10.7070    0.0000 O   0  5
   23.2530  -11.5320    0.0000 O   0  0
   22.5390  -11.9440    0.0000 C   0  0
   22.5390  -12.7690    0.0000 C   0  0
   21.8240  -13.1820    0.0000 N   0  3
   21.4120  -12.4670    0.0000 C   0  0
   22.2370  -13.8960    0.0000 C   0  0
   21.1100  -13.5940    0.0000 C   0  0
   17.5380  -12.3570    0.0000 C   0  0
   16.8230  -11.9440    0.0000 C   0  0
   16.8230  -11.1190    0.0000 C   0  0
   16.1090  -10.7070    0.0000 C   0  0
   16.1090   -9.8820    0.0000 C   0  0
   15.3940   -9.4690    0.0000 C   0  0
   15.3940   -8.6440    0.0000 C   0  0
   16.1090   -8.2320    0.0000 C   0  0
   16.8230   -8.6440    0.0000 C   0  0
   17.5380   -8.2320    0.0000 C   0  0
   18.2520   -8.6440    0.0000 C   0  0
   18.9670   -8.2320    0.0000 C   0  0
   19.6810   -8.6440    0.0000 C   0  0
   20.3960   -8.2320    0.0000 C   0  0
   21.1100   -8.6440    0.0000 C   0  0
   21.8240   -8.2320    0.0000 C   0  0
   21.8240   -7.4070    0.0000 O   0  0
   30.3980   -3.2820    0.0000 C   0  0
   31.1130   -3.6940    0.0000 C   0  0
   31.1130   -4.5190    0.0000 C   0  0
   31.8270   -4.9320    0.0000 C   0  0
   31.8270   -5.7570    0.0000 C   0  0
   32.5420   -6.1690    0.0000 C   0  0
   32.5420   -6.9940    0.0000 C   0  0
   33.2560   -7.4070    0.0000 C   0  0
   33.2560   -8.2320    0.0000 C   0  0
   32.5420   -8.6440    0.0000 C   0  0
   31.8270   -8.2320    0.0000 C   0  0
   31.1130   -8.6440    0.0000 C   0  0
   30.3980   -8.2320    0.0000 C   0  0
   29.6840   -8.6440    0.0000 C   0  0
   28.9690   -8.2320    0.0000 C   0  0
   28.2550   -8.6440    0.0000 C   0  0
   27.5400   -8.2320    0.0000 C   0  0
   26.8260   -8.6440    0.0000 C   0  0
   26.1110   -8.2320    0.0000 C   0  0
   25.3970   -8.6440    0.0000 C   0  0
   25.3970   -9.4690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB08011

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14692

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.1060   -8.6100    0.0000 C   0  0
   25.1060   -7.7850    0.0000 C   0  0  1  0  0  0
   24.3920   -7.3730    0.0000 C   0  0
   24.3920   -9.0230    0.0000 O   0  0
   23.6780   -7.7850    0.0000 O   0  0
   25.8210   -7.3730    0.0000 O   0  0
   24.3920   -9.8480    0.0000 P   0  0
   25.2170   -9.8480    0.0000 O   0  0
   23.5670   -9.8480    0.0000 O   0  5
   24.3920  -10.6730    0.0000 O   0  0
   23.6780  -11.0850    0.0000 C   0  0
   23.6780  -11.9100    0.0000 C   0  0
   22.9630  -12.3230    0.0000 N   0  3
   22.5500  -11.6080    0.0000 C   0  0
   23.3760  -13.0370    0.0000 C   0  0
   22.2480  -12.7350    0.0000 C   0  0
   18.6760  -11.4980    0.0000 C   0  0
   17.9620  -11.0850    0.0000 C   0  0
   17.9620  -10.2600    0.0000 C   0  0
   17.2470   -9.8480    0.0000 C   0  0
   17.2470   -9.0230    0.0000 C   0  0
   16.5330   -8.6100    0.0000 C   0  0
   16.5330   -7.7850    0.0000 C   0  0
   17.2470   -7.3730    0.0000 C   0  0
   17.9620   -7.7850    0.0000 C   0  0
   18.6760   -7.3730    0.0000 C   0  0
   19.3910   -7.7850    0.0000 C   0  0
   20.1050   -7.3730    0.0000 C   0  0
   20.8200   -7.7850    0.0000 C   0  0
   21.5340   -7.3730    0.0000 C   0  0
   22.2480   -7.7850    0.0000 C   0  0
   22.9630   -7.3730    0.0000 C   0  0
   22.9630   -6.5480    0.0000 O   0  0
   31.5370   -4.8980    0.0000 C   0  0
   32.2510   -5.3100    0.0000 C   0  0
   32.9660   -4.8980    0.0000 C   0  0
   33.6800   -5.3100    0.0000 C   0  0
   34.3940   -4.8980    0.0000 C   0  0
   35.1090   -5.3100    0.0000 C   0  0
   35.1090   -6.1350    0.0000 C   0  0
   34.3940   -6.5480    0.0000 C   0  0
   34.3940   -7.3730    0.0000 C   0  0
   33.6800   -7.7850    0.0000 C   0  0
   32.9660   -7.3730    0.0000 C   0  0
   32.2510   -7.7850    0.0000 C   0  0
   31.5370   -7.3730    0.0000 C   0  0
   30.8220   -7.7850    0.0000 C   0  0
   30.1080   -7.3730    0.0000 C   0  0
   29.3930   -7.7850    0.0000 C   0  0
   28.6790   -7.3730    0.0000 C   0  0
   27.9640   -7.7850    0.0000 C   0  0
   27.2500   -7.3730    0.0000 C   0  0
   26.5350   -7.7850    0.0000 C   0  0
   26.5350   -8.6100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08012

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14693

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.1120  -10.1320    0.0000 C   0  0
   13.3970  -10.5440    0.0000 C   0  0  1  0  0  0
   12.6830  -10.1320    0.0000 C   0  0
   14.8260  -10.5440    0.0000 O   0  0
   11.9680  -10.5440    0.0000 O   0  0
   13.3970  -11.3690    0.0000 O   0  0
   15.5410  -10.1320    0.0000 P   0  0
   15.9530  -10.8460    0.0000 O   0  0
   15.1280   -9.4170    0.0000 O   0  5
   16.2550   -9.7190    0.0000 O   0  0
   16.9700  -10.1320    0.0000 C   0  0
   17.6840   -9.7190    0.0000 C   0  0
   18.3990  -10.1320    0.0000 N   0  3
   18.8110   -9.4170    0.0000 C   0  0
   19.1130  -10.5440    0.0000 C   0  0
   17.9860  -10.8460    0.0000 C   0  0
    6.9670  -14.2570    0.0000 C   0  0
    6.2530  -13.8440    0.0000 C   0  0
    6.2530  -13.0190    0.0000 C   0  0
    5.5380  -12.6070    0.0000 C   0  0
    5.5380  -11.7820    0.0000 C   0  0
    4.8240  -11.3690    0.0000 C   0  0
    4.8240  -10.5440    0.0000 C   0  0
    5.5380  -10.1320    0.0000 C   0  0
    6.2530  -10.5440    0.0000 C   0  0
    6.9670  -10.1320    0.0000 C   0  0
    7.6820  -10.5440    0.0000 C   0  0
    8.3960  -10.1320    0.0000 C   0  0
    9.1100  -10.5440    0.0000 C   0  0
    9.8250  -10.1320    0.0000 C   0  0
   10.5400  -10.5440    0.0000 C   0  0
   11.2540  -10.1320    0.0000 C   0  0
   11.2540   -9.3070    0.0000 O   0  0
   19.8280  -15.0820    0.0000 C   0  0
   19.1130  -15.4940    0.0000 C   0  0
   18.3990  -15.0820    0.0000 C   0  0
   17.6840  -15.4940    0.0000 C   0  0
   16.9700  -15.0820    0.0000 C   0  0
   16.2550  -15.4940    0.0000 C   0  0
   15.5410  -15.0820    0.0000 C   0  0
   14.8260  -15.4940    0.0000 C   0  0
   14.8260  -16.3190    0.0000 C   0  0
   14.1120  -16.7320    0.0000 C   0  0
   13.3970  -16.3190    0.0000 C   0  0
   12.6830  -16.7320    0.0000 C   0  0
   11.9680  -16.3190    0.0000 C   0  0
   11.9680  -15.4940    0.0000 C   0  0
   11.2540  -15.0820    0.0000 C   0  0
   11.2540  -14.2570    0.0000 C   0  0
   11.9680  -13.8440    0.0000 C   0  0
   11.9680  -13.0190    0.0000 C   0  0
   12.6830  -12.6070    0.0000 C   0  0
   12.6830  -11.7820    0.0000 C   0  0
   11.9680  -11.3690    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08013

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14694

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.3700  -12.3520    0.0000 C   0  0
   26.3700  -13.1770    0.0000 C   0  0  1  0  0  0
   25.6560  -13.5900    0.0000 C   0  0
   27.0840  -11.9400    0.0000 O   0  0
   24.9410  -13.1770    0.0000 O   0  0
   27.0840  -13.5900    0.0000 O   0  0
   27.0840  -11.1150    0.0000 P   0  0
   26.2600  -11.1150    0.0000 O   0  0
   27.9100  -11.1150    0.0000 O   0  5
   27.0840  -10.2900    0.0000 O   0  0
   27.7990   -9.8770    0.0000 C   0  0
   27.7990   -9.0520    0.0000 C   0  0
   28.5130   -8.6400    0.0000 N   0  3
   28.9260   -9.3540    0.0000 C   0  0
   28.1010   -7.9250    0.0000 C   0  0
   29.2280   -8.2270    0.0000 C   0  0
   22.7980  -14.4150    0.0000 C   0  0
   22.0830  -14.8270    0.0000 C   0  0
   21.3690  -14.4150    0.0000 C   0  0
   20.6540  -14.8270    0.0000 C   0  0
   19.9400  -14.4150    0.0000 C   0  0
   19.2250  -14.8270    0.0000 C   0  0
   18.5110  -14.4150    0.0000 C   0  0
   18.5110  -13.5900    0.0000 C   0  0
   19.2250  -13.1770    0.0000 C   0  0
   19.9400  -13.5900    0.0000 C   0  0
   20.6540  -13.1770    0.0000 C   0  0
   21.3690  -13.5900    0.0000 C   0  0
   22.0830  -13.1770    0.0000 C   0  0
   22.7980  -13.5900    0.0000 C   0  0
   23.5120  -13.1770    0.0000 C   0  0
   24.2270  -13.5900    0.0000 C   0  0
   24.2270  -14.4150    0.0000 O   0  0
   30.6570  -12.3520    0.0000 C   0  0
   31.3710  -11.9400    0.0000 C   0  0
   31.3710  -11.1150    0.0000 C   0  0
   32.0860  -10.7020    0.0000 C   0  0
   32.0860   -9.8770    0.0000 C   0  0
   32.8000   -9.4650    0.0000 C   0  0
   33.5150   -9.8770    0.0000 C   0  0
   33.5150  -10.7020    0.0000 C   0  0
   34.2290  -11.1150    0.0000 C   0  0
   34.2290  -11.9400    0.0000 C   0  0
   33.5150  -12.3520    0.0000 C   0  0
   33.5150  -13.1770    0.0000 C   0  0
   32.8000  -13.5900    0.0000 C   0  0
   32.0860  -13.1770    0.0000 C   0  0
   31.3710  -13.5900    0.0000 C   0  0
   30.6570  -13.1770    0.0000 C   0  0
   29.9420  -13.5900    0.0000 C   0  0
   29.2280  -13.1770    0.0000 C   0  0
   28.5130  -13.5900    0.0000 C   0  0
   27.7990  -13.1770    0.0000 C   0  0
   27.7990  -12.3520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08014

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14695

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   13.9190  -12.1420    0.0000 C   0  0
   13.2050  -12.5540    0.0000 C   0  0  1  0  0  0
   12.4900  -12.1420    0.0000 C   0  0
   14.6340  -12.5540    0.0000 O   0  0
   11.7760  -12.5540    0.0000 O   0  0
   13.2050  -13.3800    0.0000 O   0  0
   15.3480  -12.1420    0.0000 P   0  0
   15.7610  -12.8560    0.0000 O   0  0
   14.9360  -11.4280    0.0000 O   0  5
   16.0630  -11.7300    0.0000 O   0  0
   16.7770  -12.1420    0.0000 C   0  0
   17.4920  -11.7300    0.0000 C   0  0
   18.2060  -12.1420    0.0000 N   0  3
   18.6190  -11.4280    0.0000 C   0  0
   18.9210  -12.5540    0.0000 C   0  0
   17.7940  -12.8560    0.0000 C   0  0
    6.7750  -16.2670    0.0000 C   0  0
    6.0600  -15.8540    0.0000 C   0  0
    6.0600  -15.0300    0.0000 C   0  0
    5.3460  -14.6170    0.0000 C   0  0
    5.3460  -13.7920    0.0000 C   0  0
    4.6310  -13.3800    0.0000 C   0  0
    4.6310  -12.5540    0.0000 C   0  0
    5.3460  -12.1420    0.0000 C   0  0
    6.0600  -12.5540    0.0000 C   0  0
    6.7750  -12.1420    0.0000 C   0  0
    7.4890  -12.5540    0.0000 C   0  0
    8.2040  -12.1420    0.0000 C   0  0
    8.9180  -12.5540    0.0000 C   0  0
    9.6330  -12.1420    0.0000 C   0  0
   10.3470  -12.5540    0.0000 C   0  0
   11.0620  -12.1420    0.0000 C   0  0
   11.0620  -11.3170    0.0000 O   0  0
   12.4900  -17.0920    0.0000 C   0  0
   12.4900  -16.2670    0.0000 C   0  0
   13.2050  -15.8540    0.0000 C   0  0
   13.9190  -16.2670    0.0000 C   0  0
   14.6340  -15.8540    0.0000 C   0  0
   15.3480  -16.2670    0.0000 C   0  0
   15.3480  -17.0920    0.0000 C   0  0
   14.6340  -17.5040    0.0000 C   0  0
   14.6340  -18.3300    0.0000 C   0  0
   13.9190  -18.7420    0.0000 C   0  0
   13.2050  -18.3300    0.0000 C   0  0
   12.4900  -18.7420    0.0000 C   0  0
   11.7760  -18.3300    0.0000 C   0  0
   11.7760  -17.5040    0.0000 C   0  0
   11.0620  -17.0920    0.0000 C   0  0
   11.0620  -16.2670    0.0000 C   0  0
   11.7760  -15.8540    0.0000 C   0  0
   11.7760  -15.0300    0.0000 C   0  0
   12.4900  -14.6170    0.0000 C   0  0
   12.4900  -13.7920    0.0000 C   0  0
   11.7760  -13.3800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))
LMGP01010695

> <Source_Id>
HMDB08015
LMGP01010695

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14696

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.7470  -12.0130    0.0000 C   0  0
   25.7470  -12.8380    0.0000 C   0  0  1  0  0  0
   25.0320  -13.2510    0.0000 C   0  0
   26.4610  -11.6010    0.0000 O   0  0
   24.3180  -12.8380    0.0000 O   0  0
   26.4610  -13.2510    0.0000 O   0  0
   26.4610  -10.7760    0.0000 P   0  0
   25.6360  -10.7760    0.0000 O   0  0
   27.2860  -10.7760    0.0000 O   0  5
   26.4610   -9.9510    0.0000 O   0  0
   27.1760   -9.5380    0.0000 C   0  0
   27.1760   -8.7130    0.0000 C   0  0
   27.8900   -8.3010    0.0000 N   0  3
   28.3030   -9.0150    0.0000 C   0  0
   27.4780   -7.5860    0.0000 C   0  0
   28.6050   -7.8880    0.0000 C   0  0
   22.1740  -14.0760    0.0000 C   0  0
   21.4600  -14.4880    0.0000 C   0  0
   20.7460  -14.0760    0.0000 C   0  0
   20.0310  -14.4880    0.0000 C   0  0
   19.3160  -14.0760    0.0000 C   0  0
   18.6020  -14.4880    0.0000 C   0  0
   17.8880  -14.0760    0.0000 C   0  0
   17.8880  -13.2510    0.0000 C   0  0
   18.6020  -12.8380    0.0000 C   0  0
   19.3160  -13.2510    0.0000 C   0  0
   20.0310  -12.8380    0.0000 C   0  0
   20.7460  -13.2510    0.0000 C   0  0
   21.4600  -12.8380    0.0000 C   0  0
   22.1740  -13.2510    0.0000 C   0  0
   22.8890  -12.8380    0.0000 C   0  0
   23.6030  -13.2510    0.0000 C   0  0
   23.6030  -14.0760    0.0000 O   0  0
   29.3190  -10.7760    0.0000 C   0  0
   30.0340  -10.3630    0.0000 C   0  0
   30.0340   -9.5380    0.0000 C   0  0
   30.7480   -9.1260    0.0000 C   0  0
   31.4620   -9.5380    0.0000 C   0  0
   32.1770   -9.1260    0.0000 C   0  0
   32.8920   -9.5380    0.0000 C   0  0
   32.8920  -10.3630    0.0000 C   0  0
   33.6060  -10.7760    0.0000 C   0  0
   33.6060  -11.6010    0.0000 C   0  0
   32.8920  -12.0130    0.0000 C   0  0
   32.8920  -12.8380    0.0000 C   0  0
   32.1770  -13.2510    0.0000 C   0  0
   31.4620  -12.8380    0.0000 C   0  0
   30.7480  -13.2510    0.0000 C   0  0
   30.0340  -12.8380    0.0000 C   0  0
   29.3190  -13.2510    0.0000 C   0  0
   28.6050  -12.8380    0.0000 C   0  0
   27.8900  -13.2510    0.0000 C   0  0
   27.1760  -12.8380    0.0000 C   0  0
   27.1760  -12.0130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08016

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14697

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   13.7650   -7.8070    0.0000 C   0  0
   13.0500   -8.2190    0.0000 C   0  0  1  0  0  0
   12.3360   -7.8070    0.0000 C   0  0
   14.4790   -8.2190    0.0000 O   0  0
   11.6210   -8.2190    0.0000 O   0  0
   13.0500   -9.0440    0.0000 O   0  0
   15.1940   -7.8070    0.0000 P   0  0
   15.6060   -8.5210    0.0000 O   0  0
   14.7810   -7.0920    0.0000 O   0  5
   15.9080   -7.3940    0.0000 O   0  0
   16.6220   -7.8070    0.0000 C   0  0
   17.3370   -7.3940    0.0000 C   0  0
   18.0520   -7.8070    0.0000 N   0  3
   18.4640   -7.0920    0.0000 C   0  0
   18.7660   -8.2190    0.0000 C   0  0
   17.6390   -8.5210    0.0000 C   0  0
    6.6200  -11.9320    0.0000 C   0  0
    5.9060  -11.5190    0.0000 C   0  0
    5.9060  -10.6940    0.0000 C   0  0
    5.1910  -10.2820    0.0000 C   0  0
    5.1910   -9.4570    0.0000 C   0  0
    4.4760   -9.0440    0.0000 C   0  0
    4.4760   -8.2190    0.0000 C   0  0
    5.1910   -7.8070    0.0000 C   0  0
    5.9060   -8.2190    0.0000 C   0  0
    6.6200   -7.8070    0.0000 C   0  0
    7.3340   -8.2190    0.0000 C   0  0
    8.0490   -7.8070    0.0000 C   0  0
    8.7630   -8.2190    0.0000 C   0  0
    9.4780   -7.8070    0.0000 C   0  0
   10.1920   -8.2190    0.0000 C   0  0
   10.9070   -7.8070    0.0000 C   0  0
   10.9070   -6.9820    0.0000 O   0  0
   13.0500  -11.5190    0.0000 C   0  0
   13.0500  -10.6940    0.0000 C   0  0
   13.7650  -10.2820    0.0000 C   0  0
   14.4790  -10.6940    0.0000 C   0  0
   14.4790  -11.5190    0.0000 C   0  0
   15.1940  -11.9320    0.0000 C   0  0
   15.1940  -12.7570    0.0000 C   0  0
   14.4790  -13.1690    0.0000 C   0  0
   14.4790  -13.9940    0.0000 C   0  0
   13.7650  -14.4070    0.0000 C   0  0
   13.0500  -13.9940    0.0000 C   0  0
   12.3360  -14.4070    0.0000 C   0  0
   11.6210  -13.9940    0.0000 C   0  0
   11.6210  -13.1690    0.0000 C   0  0
   10.9070  -12.7570    0.0000 C   0  0
   10.9070  -11.9320    0.0000 C   0  0
   11.6210  -11.5190    0.0000 C   0  0
   11.6210  -10.6940    0.0000 C   0  0
   12.3360  -10.2820    0.0000 C   0  0
   12.3360   -9.4570    0.0000 C   0  0
   11.6210   -9.0440    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08017

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14698

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.2560  -12.4670    0.0000 C   0  0
   28.2560  -13.2920    0.0000 C   0  0  1  0  0  0
   27.5410  -13.7040    0.0000 C   0  0
   28.9700  -12.0540    0.0000 O   0  0
   26.8270  -13.2920    0.0000 O   0  0
   28.9700  -13.7040    0.0000 O   0  0
   28.9700  -11.2290    0.0000 P   0  0
   28.1450  -11.2290    0.0000 O   0  0
   29.7950  -11.2290    0.0000 O   0  5
   28.9700  -10.4040    0.0000 O   0  0
   29.6850   -9.9920    0.0000 C   0  0
   29.6850   -9.1670    0.0000 C   0  0
   30.3990   -8.7540    0.0000 N   0  3
   30.8120   -9.4690    0.0000 C   0  0
   29.9870   -8.0400    0.0000 C   0  0
   31.1140   -8.3420    0.0000 C   0  0
   24.6830  -14.5290    0.0000 C   0  0
   23.9690  -14.9420    0.0000 C   0  0
   23.2540  -14.5290    0.0000 C   0  0
   22.5400  -14.9420    0.0000 C   0  0
   21.8260  -14.5290    0.0000 C   0  0
   21.1110  -14.9420    0.0000 C   0  0
   20.3970  -14.5290    0.0000 C   0  0
   20.3970  -13.7040    0.0000 C   0  0
   21.1110  -13.2920    0.0000 C   0  0
   21.8260  -13.7040    0.0000 C   0  0
   22.5400  -13.2920    0.0000 C   0  0
   23.2540  -13.7040    0.0000 C   0  0
   23.9690  -13.2920    0.0000 C   0  0
   24.6830  -13.7040    0.0000 C   0  0
   25.3980  -13.2920    0.0000 C   0  0
   26.1120  -13.7040    0.0000 C   0  0
   26.1120  -14.5290    0.0000 O   0  0
   44.6890  -13.7040    0.0000 C   0  0
   43.9740  -13.2920    0.0000 C   0  0
   43.2600  -13.7040    0.0000 C   0  0
   42.5450  -13.2920    0.0000 C   0  0
   41.8310  -13.7040    0.0000 C   0  0
   41.1160  -13.2920    0.0000 C   0  0
   40.4020  -13.7040    0.0000 C   0  0
   39.6870  -13.2920    0.0000 C   0  0
   38.9730  -13.7040    0.0000 C   0  0
   38.2580  -13.2920    0.0000 C   0  0
   37.5440  -13.7040    0.0000 C   0  0
   36.8290  -13.2920    0.0000 C   0  0
   36.1150  -13.7040    0.0000 C   0  0
   35.4000  -13.2920    0.0000 C   0  0
   34.6860  -13.7040    0.0000 C   0  0
   33.9720  -13.2920    0.0000 C   0  0
   33.2570  -13.7040    0.0000 C   0  0
   32.5430  -13.2920    0.0000 C   0  0
   31.8280  -13.7040    0.0000 C   0  0
   31.1140  -13.2920    0.0000 C   0  0
   30.3990  -13.7040    0.0000 C   0  0
   29.6850  -13.2920    0.0000 C   0  0
   29.6850  -12.4670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:0)

> <Source_Id>
HMDB08018

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14699

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   25.8630   -8.5250    0.0000 C   0  0
   25.8630   -7.7000    0.0000 C   0  0  1  0  0  0
   25.1490   -7.2880    0.0000 C   0  0
   25.1490   -8.9380    0.0000 O   0  0
   24.4340   -7.7000    0.0000 O   0  0
   26.5780   -7.2880    0.0000 O   0  0
   25.1490   -9.7630    0.0000 P   0  0
   25.9740   -9.7630    0.0000 O   0  0
   24.3240   -9.7630    0.0000 O   0  5
   25.1490  -10.5880    0.0000 O   0  0
   24.4340  -11.0000    0.0000 C   0  0
   24.4340  -11.8250    0.0000 C   0  0
   23.7200  -12.2380    0.0000 N   0  3
   23.3070  -11.5230    0.0000 C   0  0
   24.1320  -12.9520    0.0000 C   0  0
   23.0050  -12.6500    0.0000 C   0  0
   19.4330  -11.4130    0.0000 C   0  0
   18.7180  -11.0000    0.0000 C   0  0
   18.7180  -10.1750    0.0000 C   0  0
   18.0040   -9.7630    0.0000 C   0  0
   18.0040   -8.9380    0.0000 C   0  0
   17.2890   -8.5250    0.0000 C   0  0
   17.2890   -7.7000    0.0000 C   0  0
   18.0040   -7.2880    0.0000 C   0  0
   18.7180   -7.7000    0.0000 C   0  0
   19.4330   -7.2880    0.0000 C   0  0
   20.1470   -7.7000    0.0000 C   0  0
   20.8620   -7.2880    0.0000 C   0  0
   21.5760   -7.7000    0.0000 C   0  0
   22.2910   -7.2880    0.0000 C   0  0
   23.0050   -7.7000    0.0000 C   0  0
   23.7200   -7.2880    0.0000 C   0  0
   23.7200   -6.4630    0.0000 O   0  0
   33.7220   -2.3380    0.0000 C   0  0
   34.4370   -2.7500    0.0000 C   0  0
   34.4370   -3.5750    0.0000 C   0  0
   35.1510   -3.9880    0.0000 C   0  0
   35.1510   -4.8130    0.0000 C   0  0
   35.8660   -5.2250    0.0000 C   0  0
   35.8660   -6.0500    0.0000 C   0  0
   36.5800   -6.4630    0.0000 C   0  0
   36.5800   -7.2880    0.0000 C   0  0
   35.8660   -7.7000    0.0000 C   0  0
   35.1510   -7.2880    0.0000 C   0  0
   34.4370   -7.7000    0.0000 C   0  0
   33.7220   -7.2880    0.0000 C   0  0
   33.0080   -7.7000    0.0000 C   0  0
   32.2930   -7.2880    0.0000 C   0  0
   31.5790   -7.7000    0.0000 C   0  0
   30.8640   -7.2880    0.0000 C   0  0
   30.1500   -7.7000    0.0000 C   0  0
   29.4350   -7.2880    0.0000 C   0  0
   28.7210   -7.7000    0.0000 C   0  0
   28.0060   -7.2880    0.0000 C   0  0
   27.2920   -7.7000    0.0000 C   0  0
   27.2920   -8.5250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:1(13Z))

> <Source_Id>
HMDB08019

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14700

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   26.6870  -10.2750    0.0000 C   0  0
   26.6870   -9.4500    0.0000 C   0  0  1  0  0  0
   25.9730   -9.0370    0.0000 C   0  0
   25.9730  -10.6870    0.0000 O   0  0
   25.2580   -9.4500    0.0000 O   0  0
   27.4020   -9.0370    0.0000 O   0  0
   25.9730  -11.5120    0.0000 P   0  0
   26.7980  -11.5120    0.0000 O   0  0
   25.1480  -11.5120    0.0000 O   0  5
   25.9730  -12.3370    0.0000 O   0  0
   25.2580  -12.7500    0.0000 C   0  0
   25.2580  -13.5750    0.0000 C   0  0
   24.5440  -13.9870    0.0000 N   0  3
   24.1310  -13.2730    0.0000 C   0  0
   24.9560  -14.7020    0.0000 C   0  0
   23.8300  -14.4000    0.0000 C   0  0
   20.2570  -13.1620    0.0000 C   0  0
   19.5430  -12.7500    0.0000 C   0  0
   19.5430  -11.9250    0.0000 C   0  0
   18.8280  -11.5120    0.0000 C   0  0
   18.8280  -10.6870    0.0000 C   0  0
   18.1140  -10.2750    0.0000 C   0  0
   18.1140   -9.4500    0.0000 C   0  0
   18.8280   -9.0370    0.0000 C   0  0
   19.5430   -9.4500    0.0000 C   0  0
   20.2570   -9.0370    0.0000 C   0  0
   20.9720   -9.4500    0.0000 C   0  0
   21.6860   -9.0370    0.0000 C   0  0
   22.4000   -9.4500    0.0000 C   0  0
   23.1150   -9.0370    0.0000 C   0  0
   23.8300   -9.4500    0.0000 C   0  0
   24.5440   -9.0370    0.0000 C   0  0
   24.5440   -8.2120    0.0000 O   0  0
   34.5460   -6.5620    0.0000 C   0  0
   35.2610   -6.9750    0.0000 C   0  0
   35.9760   -6.5620    0.0000 C   0  0
   36.6900   -6.9750    0.0000 C   0  0
   37.4040   -6.5620    0.0000 C   0  0
   38.1190   -6.9750    0.0000 C   0  0
   38.1190   -7.8000    0.0000 C   0  0
   37.4040   -8.2120    0.0000 C   0  0
   37.4040   -9.0370    0.0000 C   0  0
   36.6900   -9.4500    0.0000 C   0  0
   35.9760   -9.0370    0.0000 C   0  0
   35.2610   -9.4500    0.0000 C   0  0
   34.5460   -9.0370    0.0000 C   0  0
   33.8320   -9.4500    0.0000 C   0  0
   33.1180   -9.0370    0.0000 C   0  0
   32.4030   -9.4500    0.0000 C   0  0
   31.6890   -9.0370    0.0000 C   0  0
   30.9740   -9.4500    0.0000 C   0  0
   30.2600   -9.0370    0.0000 C   0  0
   29.5450   -9.4500    0.0000 C   0  0
   28.8310   -9.0370    0.0000 C   0  0
   28.1160   -9.4500    0.0000 C   0  0
   28.1160  -10.2750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08020

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14701

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   25.0380   -8.8170    0.0000 C   0  0
   25.0380   -7.9920    0.0000 C   0  0  1  0  0  0
   24.3230   -7.5800    0.0000 C   0  0
   24.3230   -9.2300    0.0000 O   0  0
   23.6090   -7.9920    0.0000 O   0  0
   25.7520   -7.5800    0.0000 O   0  0
   24.3230  -10.0540    0.0000 P   0  0
   25.1480  -10.0540    0.0000 O   0  0
   23.4980  -10.0540    0.0000 O   0  5
   24.3230  -10.8800    0.0000 O   0  0
   23.6090  -11.2920    0.0000 C   0  0
   23.6090  -12.1170    0.0000 C   0  0
   22.8940  -12.5300    0.0000 N   0  3
   22.4820  -11.8150    0.0000 C   0  0
   23.3070  -13.2440    0.0000 C   0  0
   22.1800  -12.9420    0.0000 C   0  0
   18.6080  -11.7040    0.0000 C   0  0
   17.8930  -11.2920    0.0000 C   0  0
   17.8930  -10.4670    0.0000 C   0  0
   17.1790  -10.0540    0.0000 C   0  0
   17.1790   -9.2300    0.0000 C   0  0
   16.4640   -8.8170    0.0000 C   0  0
   16.4640   -7.9920    0.0000 C   0  0
   17.1790   -7.5800    0.0000 C   0  0
   17.8930   -7.9920    0.0000 C   0  0
   18.6080   -7.5800    0.0000 C   0  0
   19.3220   -7.9920    0.0000 C   0  0
   20.0370   -7.5800    0.0000 C   0  0
   20.7510   -7.9920    0.0000 C   0  0
   21.4660   -7.5800    0.0000 C   0  0
   22.1800   -7.9920    0.0000 C   0  0
   22.8940   -7.5800    0.0000 C   0  0
   22.8940   -6.7540    0.0000 O   0  0
   30.7540   -6.3420    0.0000 C   0  0
   30.0390   -6.7540    0.0000 C   0  0
   29.3250   -6.3420    0.0000 C   0  0
   29.3250   -5.5170    0.0000 C   0  0
   28.6100   -5.1040    0.0000 C   0  0
   28.6100   -4.2800    0.0000 C   0  0
   29.3250   -3.8670    0.0000 C   0  0
   30.0390   -4.2800    0.0000 C   0  0
   30.7540   -3.8670    0.0000 C   0  0
   31.4680   -4.2800    0.0000 C   0  0
   31.4680   -5.1040    0.0000 C   0  0
   32.1830   -5.5170    0.0000 C   0  0
   32.1830   -6.3420    0.0000 C   0  0
   31.4680   -6.7540    0.0000 C   0  0
   31.4680   -7.5800    0.0000 C   0  0
   30.7540   -7.9920    0.0000 C   0  0
   30.0390   -7.5800    0.0000 C   0  0
   29.3250   -7.9920    0.0000 C   0  0
   28.6100   -7.5800    0.0000 C   0  0
   27.8960   -7.9920    0.0000 C   0  0
   27.1810   -7.5800    0.0000 C   0  0
   26.4670   -7.9920    0.0000 C   0  0
   26.4670   -8.8170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08021

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14702

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   13.8860  -10.9110    0.0000 C   0  0
   13.1720  -11.3240    0.0000 C   0  0  1  0  0  0
   12.4570  -10.9110    0.0000 C   0  0
   14.6010  -11.3240    0.0000 O   0  0
   11.7430  -11.3240    0.0000 O   0  0
   13.1720  -12.1480    0.0000 O   0  0
   15.3150  -10.9110    0.0000 P   0  0
   15.7280  -11.6260    0.0000 O   0  0
   14.9030  -10.1960    0.0000 O   0  5
   16.0300  -10.4980    0.0000 O   0  0
   16.7440  -10.9110    0.0000 C   0  0
   17.4590  -10.4980    0.0000 C   0  0
   18.1730  -10.9110    0.0000 N   0  3
   18.5860  -10.1960    0.0000 C   0  0
   18.8880  -11.3240    0.0000 C   0  0
   17.7610  -11.6260    0.0000 C   0  0
    1.0260  -12.5610    0.0000 C   0  0
    1.7400  -12.1480    0.0000 C   0  0
    2.4550  -12.5610    0.0000 C   0  0
    3.1690  -12.1480    0.0000 C   0  0
    3.8840  -12.5610    0.0000 C   0  0
    4.5980  -12.1480    0.0000 C   0  0
    4.5980  -11.3240    0.0000 C   0  0
    5.3130  -10.9110    0.0000 C   0  0
    6.0270  -11.3240    0.0000 C   0  0
    6.7420  -10.9110    0.0000 C   0  0
    7.4560  -11.3240    0.0000 C   0  0
    8.1710  -10.9110    0.0000 C   0  0
    8.8850  -11.3240    0.0000 C   0  0
    9.6000  -10.9110    0.0000 C   0  0
   10.3140  -11.3240    0.0000 C   0  0
   11.0280  -10.9110    0.0000 C   0  0
   11.0280  -10.0860    0.0000 O   0  0
   13.1720  -19.5740    0.0000 C   0  0
   13.1720  -18.7480    0.0000 C   0  0
   12.4570  -18.3360    0.0000 C   0  0
   12.4570  -17.5110    0.0000 C   0  0
   11.7430  -17.0980    0.0000 C   0  0
   11.7430  -16.2730    0.0000 C   0  0
   12.4570  -15.8610    0.0000 C   0  0
   13.1720  -16.2730    0.0000 C   0  0
   13.8860  -15.8610    0.0000 C   0  0
   14.6010  -16.2730    0.0000 C   0  0
   14.6010  -17.0980    0.0000 C   0  0
   15.3150  -17.5110    0.0000 C   0  0
   16.0300  -17.0980    0.0000 C   0  0
   16.0300  -16.2730    0.0000 C   0  0
   16.7440  -15.8610    0.0000 C   0  0
   16.7440  -15.0360    0.0000 C   0  0
   16.0300  -14.6240    0.0000 C   0  0
   15.3150  -15.0360    0.0000 C   0  0
   14.6010  -14.6240    0.0000 C   0  0
   14.6010  -13.7980    0.0000 C   0  0
   13.8860  -13.3860    0.0000 C   0  0
   13.8860  -12.5610    0.0000 C   0  0
   14.6010  -12.1480    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08022

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14703

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.4300  -12.3170    0.0000 C   0  0
   13.7160  -12.7300    0.0000 C   0  0  1  0  0  0
   13.0010  -12.3170    0.0000 C   0  0
   15.1440  -12.7300    0.0000 O   0  0
   12.2860  -12.7300    0.0000 O   0  0
   13.7160  -13.5550    0.0000 O   0  0
   15.8590  -12.3170    0.0000 P   0  0
   16.2710  -13.0320    0.0000 O   0  0
   15.4460  -11.6030    0.0000 O   0  5
   16.5730  -11.9050    0.0000 O   0  0
   17.2880  -12.3170    0.0000 C   0  0
   18.0020  -11.9050    0.0000 C   0  0
   18.7170  -12.3170    0.0000 N   0  3
   19.1290  -11.6030    0.0000 C   0  0
   19.4310  -12.7300    0.0000 C   0  0
   18.3040  -13.0320    0.0000 C   0  0
    1.5700  -13.9670    0.0000 C   0  0
    2.2840  -13.5550    0.0000 C   0  0
    2.9980  -13.9670    0.0000 C   0  0
    3.7130  -13.5550    0.0000 C   0  0
    4.4270  -13.9670    0.0000 C   0  0
    5.1420  -13.5550    0.0000 C   0  0
    5.1420  -12.7300    0.0000 C   0  0
    5.8560  -12.3170    0.0000 C   0  0
    6.5710  -12.7300    0.0000 C   0  0
    7.2850  -12.3170    0.0000 C   0  0
    8.0000  -12.7300    0.0000 C   0  0
    8.7140  -12.3170    0.0000 C   0  0
    9.4290  -12.7300    0.0000 C   0  0
   10.1430  -12.3170    0.0000 C   0  0
   10.8580  -12.7300    0.0000 C   0  0
   11.5720  -12.3170    0.0000 C   0  0
   11.5720  -11.4920    0.0000 O   0  0
   12.2860  -20.9800    0.0000 C   0  0
   12.2860  -20.1550    0.0000 C   0  0
   11.5720  -19.7420    0.0000 C   0  0
   11.5720  -18.9170    0.0000 C   0  0
   12.2860  -18.5050    0.0000 C   0  0
   12.2860  -17.6800    0.0000 C   0  0
   13.0010  -17.2670    0.0000 C   0  0
   13.7160  -17.6800    0.0000 C   0  0
   14.4300  -17.2670    0.0000 C   0  0
   15.1440  -17.6800    0.0000 C   0  0
   15.1440  -18.5050    0.0000 C   0  0
   15.8590  -18.9170    0.0000 C   0  0
   16.5730  -18.5050    0.0000 C   0  0
   16.5730  -17.6800    0.0000 C   0  0
   17.2880  -17.2670    0.0000 C   0  0
   17.2880  -16.4420    0.0000 C   0  0
   16.5730  -16.0300    0.0000 C   0  0
   15.8590  -16.4420    0.0000 C   0  0
   15.1440  -16.0300    0.0000 C   0  0
   15.1440  -15.2050    0.0000 C   0  0
   14.4300  -14.7920    0.0000 C   0  0
   14.4300  -13.9670    0.0000 C   0  0
   15.1440  -13.5550    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010696

> <Source_Id>
HMDB08023
LMGP01010696

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14704

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   24.9200   -8.9120    0.0000 C   0  0
   24.9200   -8.0870    0.0000 C   0  0  1  0  0  0
   24.2060   -7.6750    0.0000 C   0  0
   24.2060   -9.3250    0.0000 O   0  0
   23.4910   -8.0870    0.0000 O   0  0
   25.6340   -7.6750    0.0000 O   0  0
   24.2060  -10.1500    0.0000 P   0  0
   25.0300  -10.1500    0.0000 O   0  0
   23.3800  -10.1500    0.0000 O   0  5
   24.2060  -10.9750    0.0000 O   0  0
   23.4910  -11.3870    0.0000 C   0  0
   23.4910  -12.2120    0.0000 C   0  0
   22.7770  -12.6250    0.0000 N   0  3
   22.3640  -11.9100    0.0000 C   0  0
   23.1890  -13.3390    0.0000 C   0  0
   22.0620  -13.0370    0.0000 C   0  0
   18.4900  -11.8000    0.0000 C   0  0
   17.7750  -11.3870    0.0000 C   0  0
   17.7750  -10.5620    0.0000 C   0  0
   17.0610  -10.1500    0.0000 C   0  0
   17.0610   -9.3250    0.0000 C   0  0
   16.3460   -8.9120    0.0000 C   0  0
   16.3460   -8.0870    0.0000 C   0  0
   17.0610   -7.6750    0.0000 C   0  0
   17.7750   -8.0870    0.0000 C   0  0
   18.4900   -7.6750    0.0000 C   0  0
   19.2040   -8.0870    0.0000 C   0  0
   19.9190   -7.6750    0.0000 C   0  0
   20.6330   -8.0870    0.0000 C   0  0
   21.3480   -7.6750    0.0000 C   0  0
   22.0620   -8.0870    0.0000 C   0  0
   22.7770   -7.6750    0.0000 C   0  0
   22.7770   -6.8500    0.0000 O   0  0
   29.2070   -6.4370    0.0000 C   0  0
   28.4920   -6.8500    0.0000 C   0  0
   27.7780   -6.4370    0.0000 C   0  0
   27.7780   -5.6120    0.0000 C   0  0
   28.4920   -5.2000    0.0000 C   0  0
   28.4920   -4.3750    0.0000 C   0  0
   29.2070   -3.9620    0.0000 C   0  0
   29.9210   -4.3750    0.0000 C   0  0
   30.6360   -3.9620    0.0000 C   0  0
   31.3500   -4.3750    0.0000 C   0  0
   31.3500   -5.2000    0.0000 C   0  0
   32.0650   -5.6120    0.0000 C   0  0
   32.0650   -6.4370    0.0000 C   0  0
   31.3500   -6.8500    0.0000 C   0  0
   31.3500   -7.6750    0.0000 C   0  0
   30.6360   -8.0870    0.0000 C   0  0
   29.9210   -7.6750    0.0000 C   0  0
   29.2070   -8.0870    0.0000 C   0  0
   28.4920   -7.6750    0.0000 C   0  0
   27.7780   -8.0870    0.0000 C   0  0
   27.0630   -7.6750    0.0000 C   0  0
   26.3490   -8.0870    0.0000 C   0  0
   26.3490   -8.9120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08024

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14705

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.3840  -13.0140    0.0000 C   0  0
   29.3840  -13.8390    0.0000 C   0  0  1  0  0  0
   28.6700  -14.2510    0.0000 C   0  0
   30.0990  -12.6010    0.0000 O   0  0
   27.9550  -13.8390    0.0000 O   0  0
   30.0990  -14.2510    0.0000 O   0  0
   30.0990  -11.7760    0.0000 P   0  0
   29.2740  -11.7760    0.0000 O   0  0
   30.9240  -11.7760    0.0000 O   0  5
   30.0990  -10.9510    0.0000 O   0  0
   30.8130  -10.5390    0.0000 C   0  0
   30.8130   -9.7140    0.0000 C   0  0
   31.5280   -9.3010    0.0000 N   0  3
   31.9400  -10.0160    0.0000 C   0  0
   31.1150   -8.5870    0.0000 C   0  0
   32.2420   -8.8890    0.0000 C   0  0
   25.8120  -15.0760    0.0000 C   0  0
   25.0970  -15.4890    0.0000 C   0  0
   24.3830  -15.0760    0.0000 C   0  0
   23.6680  -15.4890    0.0000 C   0  0
   22.9540  -15.0760    0.0000 C   0  0
   22.2390  -15.4890    0.0000 C   0  0
   21.5250  -15.0760    0.0000 C   0  0
   21.5250  -14.2510    0.0000 C   0  0
   22.2390  -13.8390    0.0000 C   0  0
   22.9540  -14.2510    0.0000 C   0  0
   23.6680  -13.8390    0.0000 C   0  0
   24.3830  -14.2510    0.0000 C   0  0
   25.0970  -13.8390    0.0000 C   0  0
   25.8120  -14.2510    0.0000 C   0  0
   26.5260  -13.8390    0.0000 C   0  0
   27.2410  -14.2510    0.0000 C   0  0
   27.2410  -15.0760    0.0000 O   0  0
   47.2460  -14.2510    0.0000 C   0  0
   46.5320  -13.8390    0.0000 C   0  0
   45.8170  -14.2510    0.0000 C   0  0
   45.1020  -13.8390    0.0000 C   0  0
   44.3880  -14.2510    0.0000 C   0  0
   43.6740  -13.8390    0.0000 C   0  0
   42.9590  -14.2510    0.0000 C   0  0
   42.2450  -13.8390    0.0000 C   0  0
   41.5300  -14.2510    0.0000 C   0  0
   40.8160  -13.8390    0.0000 C   0  0
   40.1010  -14.2510    0.0000 C   0  0
   39.3870  -13.8390    0.0000 C   0  0
   38.6720  -14.2510    0.0000 C   0  0
   37.9580  -13.8390    0.0000 C   0  0
   37.2430  -14.2510    0.0000 C   0  0
   36.5290  -13.8390    0.0000 C   0  0
   35.8140  -14.2510    0.0000 C   0  0
   35.1000  -13.8390    0.0000 C   0  0
   34.3850  -14.2510    0.0000 C   0  0
   33.6710  -13.8390    0.0000 C   0  0
   32.9560  -14.2510    0.0000 C   0  0
   32.2420  -13.8390    0.0000 C   0  0
   31.5280  -14.2510    0.0000 C   0  0
   30.8130  -13.8390    0.0000 C   0  0
   30.8130  -13.0140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/24:0)

> <Source_Id>
HMDB08025

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14706

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.0130   -7.6120    0.0000 C   0  0
   27.0130   -6.7860    0.0000 C   0  0  1  0  0  0
   26.2990   -6.3740    0.0000 C   0  0
   26.2990   -8.0240    0.0000 O   0  0
   25.5840   -6.7860    0.0000 O   0  0
   27.7280   -6.3740    0.0000 O   0  0
   26.2990   -8.8490    0.0000 P   0  0
   27.1240   -8.8490    0.0000 O   0  0
   25.4740   -8.8490    0.0000 O   0  5
   26.2990   -9.6740    0.0000 O   0  0
   25.5840  -10.0860    0.0000 C   0  0
   25.5840  -10.9120    0.0000 C   0  0
   24.8700  -11.3240    0.0000 N   0  3
   24.4570  -10.6100    0.0000 C   0  0
   25.2820  -12.0380    0.0000 C   0  0
   24.1560  -11.7360    0.0000 C   0  0
   20.5830  -10.4990    0.0000 C   0  0
   19.8690  -10.0860    0.0000 C   0  0
   19.8690   -9.2620    0.0000 C   0  0
   19.1540   -8.8490    0.0000 C   0  0
   19.1540   -8.0240    0.0000 C   0  0
   18.4400   -7.6120    0.0000 C   0  0
   18.4400   -6.7860    0.0000 C   0  0
   19.1540   -6.3740    0.0000 C   0  0
   19.8690   -6.7860    0.0000 C   0  0
   20.5830   -6.3740    0.0000 C   0  0
   21.2980   -6.7860    0.0000 C   0  0
   22.0120   -6.3740    0.0000 C   0  0
   22.7260   -6.7860    0.0000 C   0  0
   23.4410   -6.3740    0.0000 C   0  0
   24.1560   -6.7860    0.0000 C   0  0
   24.8700   -6.3740    0.0000 C   0  0
   24.8700   -5.5490    0.0000 O   0  0
   36.3020   -1.4240    0.0000 C   0  0
   37.0160   -1.8360    0.0000 C   0  0
   37.0160   -2.6620    0.0000 C   0  0
   37.7300   -3.0740    0.0000 C   0  0
   37.7300   -3.8990    0.0000 C   0  0
   38.4450   -4.3120    0.0000 C   0  0
   38.4450   -5.1360    0.0000 C   0  0
   39.1590   -5.5490    0.0000 C   0  0
   39.1590   -6.3740    0.0000 C   0  0
   38.4450   -6.7860    0.0000 C   0  0
   37.7300   -6.3740    0.0000 C   0  0
   37.0160   -6.7860    0.0000 C   0  0
   36.3020   -6.3740    0.0000 C   0  0
   35.5870   -6.7860    0.0000 C   0  0
   34.8720   -6.3740    0.0000 C   0  0
   34.1580   -6.7860    0.0000 C   0  0
   33.4440   -6.3740    0.0000 C   0  0
   32.7290   -6.7860    0.0000 C   0  0
   32.0150   -6.3740    0.0000 C   0  0
   31.3000   -6.7860    0.0000 C   0  0
   30.5860   -6.3740    0.0000 C   0  0
   29.8710   -6.7860    0.0000 C   0  0
   29.1570   -6.3740    0.0000 C   0  0
   28.4420   -6.7860    0.0000 C   0  0
   28.4420   -7.6120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/24:1(15Z))

> <Source_Id>
HMDB08026

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14707

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   12.2760  -10.9660    0.0000 C   0  0
   11.5620  -11.3780    0.0000 C   0  0
   10.8470  -10.9660    0.0000 C   0  0
   12.9910  -11.3780    0.0000 O   0  0
   10.1330  -11.3780    0.0000 O   0  0
   11.5620  -12.2030    0.0000 O   0  0
   13.7050  -10.9660    0.0000 P   0  0
   14.1180  -11.6800    0.0000 O   0  0
   13.2930  -10.2510    0.0000 O   0  5
   14.4200  -10.5530    0.0000 O   0  0
   15.1340  -10.9660    0.0000 C   0  0
   15.8490  -10.5530    0.0000 C   0  0
   16.5630  -10.9660    0.0000 N   0  3
   16.9760  -10.2510    0.0000 C   0  0
   17.2780  -11.3780    0.0000 C   0  0
   16.1510  -11.6800    0.0000 C   0  0
    5.1320  -15.0910    0.0000 C   0  0
    4.4170  -14.6780    0.0000 C   0  0
    4.4170  -13.8530    0.0000 C   0  0
    3.7030  -13.4410    0.0000 C   0  0
    3.7030  -12.6160    0.0000 C   0  0
    2.9880  -12.2030    0.0000 C   0  0
    2.9880  -11.3780    0.0000 C   0  0
    3.7030  -10.9660    0.0000 C   0  0
    4.4170  -11.3780    0.0000 C   0  0
    5.1320  -10.9660    0.0000 C   0  0
    5.8460  -11.3780    0.0000 C   0  0
    6.5600  -10.9660    0.0000 C   0  0
    7.2750  -11.3780    0.0000 C   0  0
    7.9900  -10.9660    0.0000 C   0  0
    8.7040  -11.3780    0.0000 C   0  0
    9.4180  -10.9660    0.0000 C   0  0
    9.4180  -10.1410    0.0000 O   0  0
   10.8470  -12.6160    0.0000 C   0  0
   10.8470  -13.4410    0.0000 C   0  0
   11.5620  -13.8530    0.0000 C   0  0
   11.5620  -14.6780    0.0000 C   0  0
   12.2760  -15.0910    0.0000 C   0  0
   12.2760  -15.9160    0.0000 C   0  0
   12.9910  -16.3280    0.0000 C   0  0
   12.9910  -17.1530    0.0000 C   0  0
   13.7050  -17.5660    0.0000 C   0  0
   13.7050  -18.3910    0.0000 C   0  0
   14.4200  -18.8030    0.0000 C   0  0
   14.4200  -19.6280    0.0000 C   0  0
   15.1340  -20.0410    0.0000 C   0  0
   15.1340  -20.8660    0.0000 C   0  0
   15.8490  -21.2780    0.0000 C   0  0
   15.8490  -22.1030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/dm16:0)

> <Source_Id>
HMDB08027

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14708

> <Molecular_Formula>
C40H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.551591

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   12.7490   -8.7670    0.0000 C   0  0
   12.0340   -9.1790    0.0000 C   0  0
   11.3200   -8.7670    0.0000 C   0  0
   13.4630   -9.1790    0.0000 O   0  0
   10.6050   -9.1790    0.0000 O   0  0
   12.0340  -10.0040    0.0000 O   0  0
   14.1780   -8.7670    0.0000 P   0  0
   14.5900   -9.4810    0.0000 O   0  0
   13.7650   -8.0520    0.0000 O   0  5
   14.8920   -8.3540    0.0000 O   0  0
   15.6070   -8.7670    0.0000 C   0  0
   16.3210   -8.3540    0.0000 C   0  0
   17.0360   -8.7670    0.0000 N   0  3
   17.4480   -8.0520    0.0000 C   0  0
   17.7500   -9.1790    0.0000 C   0  0
   16.6230   -9.4810    0.0000 C   0  0
    5.6040  -12.8920    0.0000 C   0  0
    4.8900  -12.4790    0.0000 C   0  0
    4.8900  -11.6540    0.0000 C   0  0
    4.1750  -11.2420    0.0000 C   0  0
    4.1750  -10.4170    0.0000 C   0  0
    3.4610  -10.0040    0.0000 C   0  0
    3.4610   -9.1790    0.0000 C   0  0
    4.1750   -8.7670    0.0000 C   0  0
    4.8900   -9.1790    0.0000 C   0  0
    5.6040   -8.7670    0.0000 C   0  0
    6.3180   -9.1790    0.0000 C   0  0
    7.0330   -8.7670    0.0000 C   0  0
    7.7470   -9.1790    0.0000 C   0  0
    8.4620   -8.7670    0.0000 C   0  0
    9.1760   -9.1790    0.0000 C   0  0
    9.8910   -8.7670    0.0000 C   0  0
    9.8910   -7.9420    0.0000 O   0  0
   11.3200  -10.4170    0.0000 C   0  0
   11.3200  -11.2420    0.0000 C   0  0
   12.0340  -11.6540    0.0000 C   0  0
   12.0340  -12.4790    0.0000 C   0  0
   12.7490  -12.8920    0.0000 C   0  0
   12.7490  -13.7170    0.0000 C   0  0
   13.4630  -14.1290    0.0000 C   0  0
   13.4630  -14.9540    0.0000 C   0  0
   14.1780  -15.3670    0.0000 C   0  0
   14.1780  -16.1920    0.0000 C   0  0
   14.8920  -16.6040    0.0000 C   0  0
   14.8920  -17.4290    0.0000 C   0  0
   15.6070  -17.8420    0.0000 C   0  0
   15.6070  -18.6670    0.0000 C   0  0
   16.3210  -19.0790    0.0000 C   0  0
   16.3210  -19.9040    0.0000 C   0  0
   17.0360  -20.3170    0.0000 C   0  0
   17.0360  -21.1420    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/dm18:0)

> <Source_Id>
HMDB08028

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14709

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   13.1400  -12.3990    0.0000 C   0  0
   12.4260  -12.8120    0.0000 C   0  0
   11.7120  -12.3990    0.0000 C   0  0
   13.8550  -12.8120    0.0000 O   0  0
   10.9970  -12.8120    0.0000 O   0  0
   12.4260  -13.6360    0.0000 O   0  0
   14.5690  -12.3990    0.0000 P   0  0
   14.9820  -13.1140    0.0000 O   0  0
   14.1570  -11.6850    0.0000 O   0  5
   15.2840  -11.9860    0.0000 O   0  0
   15.9980  -12.3990    0.0000 C   0  0
   16.7130  -11.9860    0.0000 C   0  0
   17.4270  -12.3990    0.0000 N   0  3
   17.8400  -11.6850    0.0000 C   0  0
   18.1420  -12.8120    0.0000 C   0  0
   17.0150  -13.1140    0.0000 C   0  0
    5.9960  -16.5240    0.0000 C   0  0
    5.2810  -16.1120    0.0000 C   0  0
    5.2810  -15.2860    0.0000 C   0  0
    4.5670  -14.8740    0.0000 C   0  0
    4.5670  -14.0490    0.0000 C   0  0
    3.8520  -13.6360    0.0000 C   0  0
    3.8520  -12.8120    0.0000 C   0  0
    4.5670  -12.3990    0.0000 C   0  0
    5.2810  -12.8120    0.0000 C   0  0
    5.9960  -12.3990    0.0000 C   0  0
    6.7100  -12.8120    0.0000 C   0  0
    7.4250  -12.3990    0.0000 C   0  0
    8.1390  -12.8120    0.0000 C   0  0
    8.8540  -12.3990    0.0000 C   0  0
    9.5680  -12.8120    0.0000 C   0  0
   10.2820  -12.3990    0.0000 C   0  0
   10.2820  -11.5740    0.0000 O   0  0
   11.7120  -14.0490    0.0000 C   0  0
   11.7120  -14.8740    0.0000 C   0  0
   12.4260  -15.2860    0.0000 C   0  0
   13.1400  -14.8740    0.0000 C   0  0
   13.8550  -15.2860    0.0000 C   0  0
   14.5690  -14.8740    0.0000 C   0  0
   15.2840  -15.2860    0.0000 C   0  0
   15.9980  -14.8740    0.0000 C   0  0
   16.7130  -15.2860    0.0000 C   0  0
   17.4270  -14.8740    0.0000 C   0  0
   18.1420  -15.2860    0.0000 C   0  0
   18.1420  -16.1120    0.0000 C   0  0
   17.4270  -16.5240    0.0000 C   0  0
   16.7130  -16.1120    0.0000 C   0  0
   15.9980  -16.5240    0.0000 C   0  0
   15.2840  -16.1120    0.0000 C   0  0
   14.5690  -16.5240    0.0000 C   0  0
   13.8550  -16.1120    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/dm18:1(11Z))

> <Source_Id>
HMDB08029

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14710

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   12.5220  -10.7680    0.0000 C   0  0
   11.8080  -11.1800    0.0000 C   0  0
   11.0930  -10.7680    0.0000 C   0  0
   13.2370  -11.1800    0.0000 O   0  0
   10.3790  -11.1800    0.0000 O   0  0
   11.8080  -12.0050    0.0000 O   0  0
   13.9510  -10.7680    0.0000 P   0  0
   14.3640  -11.4820    0.0000 O   0  0
   13.5390  -10.0530    0.0000 O   0  5
   14.6660  -10.3550    0.0000 O   0  0
   15.3800  -10.7680    0.0000 C   0  0
   16.0950  -10.3550    0.0000 C   0  0
   16.8090  -10.7680    0.0000 N   0  3
   17.2220  -10.0530    0.0000 C   0  0
   17.5240  -11.1800    0.0000 C   0  0
   16.3970  -11.4820    0.0000 C   0  0
    5.3780  -14.8930    0.0000 C   0  0
    4.6630  -14.4800    0.0000 C   0  0
    4.6630  -13.6550    0.0000 C   0  0
    3.9490  -13.2430    0.0000 C   0  0
    3.9490  -12.4180    0.0000 C   0  0
    3.2340  -12.0050    0.0000 C   0  0
    3.2340  -11.1800    0.0000 C   0  0
    3.9490  -10.7680    0.0000 C   0  0
    4.6630  -11.1800    0.0000 C   0  0
    5.3780  -10.7680    0.0000 C   0  0
    6.0920  -11.1800    0.0000 C   0  0
    6.8060  -10.7680    0.0000 C   0  0
    7.5210  -11.1800    0.0000 C   0  0
    8.2350  -10.7680    0.0000 C   0  0
    8.9500  -11.1800    0.0000 C   0  0
    9.6640  -10.7680    0.0000 C   0  0
    9.6640   -9.9430    0.0000 O   0  0
   11.0930  -12.4180    0.0000 C   0  0
   11.0930  -13.2430    0.0000 C   0  0
   11.8080  -13.6550    0.0000 C   0  0
   12.5220  -13.2430    0.0000 C   0  0
   13.2370  -13.6550    0.0000 C   0  0
   13.9510  -13.2430    0.0000 C   0  0
   14.6660  -13.6550    0.0000 C   0  0
   15.3800  -13.2430    0.0000 C   0  0
   16.0950  -13.6550    0.0000 C   0  0
   16.0950  -14.4800    0.0000 C   0  0
   15.3800  -14.8930    0.0000 C   0  0
   14.6660  -14.4800    0.0000 C   0  0
   13.9510  -14.8930    0.0000 C   0  0
   13.2370  -14.4800    0.0000 C   0  0
   12.5220  -14.8930    0.0000 C   0  0
   11.8080  -14.4800    0.0000 C   0  0
   11.0930  -14.8930    0.0000 C   0  0
   10.3790  -14.4800    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 32  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(16:1(9Z)/dm18:1(9Z))

> <Source_Id>
HMDB08030

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(16:1(9Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14711

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   36.2330  -16.3900    0.0000 C   0  0
   36.2330  -17.2150    0.0000 C   0  0  1  0  0  0
   35.5180  -17.6280    0.0000 C   0  0
   36.9470  -15.9780    0.0000 O   0  0
   34.8040  -17.2150    0.0000 O   0  0
   36.9470  -17.6280    0.0000 O   0  0
   36.9470  -15.1530    0.0000 P   0  0
   36.1220  -15.1530    0.0000 O   0  0
   37.7720  -15.1530    0.0000 O   0  5
   36.9470  -14.3280    0.0000 O   0  0
   37.6620  -13.9150    0.0000 C   0  0
   37.6620  -13.0900    0.0000 C   0  0
   38.3760  -12.6780    0.0000 N   0  3
   38.7890  -13.3920    0.0000 C   0  0
   37.9640  -11.9630    0.0000 C   0  0
   39.0910  -12.2650    0.0000 C   0  0
   21.9440  -17.2150    0.0000 C   0  0
   22.6580  -17.6280    0.0000 C   0  0
   23.3720  -17.2150    0.0000 C   0  0
   24.0870  -17.6280    0.0000 C   0  0
   24.8010  -17.2150    0.0000 C   0  0
   25.5160  -17.6280    0.0000 C   0  0
   26.2300  -17.2150    0.0000 C   0  0
   26.9450  -17.6280    0.0000 C   0  0
   27.6590  -17.2150    0.0000 C   0  0
   28.3740  -17.6280    0.0000 C   0  0
   29.0880  -17.2150    0.0000 C   0  0
   29.8030  -17.6280    0.0000 C   0  0
   30.5170  -17.2150    0.0000 C   0  0
   31.2320  -17.6280    0.0000 C   0  0
   31.9460  -17.2150    0.0000 C   0  0
   32.6610  -17.6280    0.0000 C   0  0
   33.3750  -17.2150    0.0000 C   0  0
   34.0900  -17.6280    0.0000 C   0  0
   34.0900  -18.4530    0.0000 O   0  0
   46.9500  -17.6280    0.0000 C   0  0
   46.2360  -17.2150    0.0000 C   0  0
   45.5210  -17.6280    0.0000 C   0  0
   44.8070  -17.2150    0.0000 C   0  0
   44.0920  -17.6280    0.0000 C   0  0
   43.3780  -17.2150    0.0000 C   0  0
   42.6630  -17.6280    0.0000 C   0  0
   41.9490  -17.2150    0.0000 C   0  0
   41.2340  -17.6280    0.0000 C   0  0
   40.5200  -17.2150    0.0000 C   0  0
   39.8050  -17.6280    0.0000 C   0  0
   39.0910  -17.2150    0.0000 C   0  0
   38.3760  -17.6280    0.0000 C   0  0
   37.6620  -17.2150    0.0000 C   0  0
   37.6620  -16.3900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/14:0)
LMGP01010739

> <Source_Id>
HMDB08031
LMGP01010739

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14712

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   36.8170   -8.8650    0.0000 C   0  0
   36.8170   -8.0400    0.0000 C   0  0  1  0  0  0
   36.1030   -7.6280    0.0000 C   0  0
   36.1030   -9.2780    0.0000 O   0  0
   35.3880   -8.0400    0.0000 O   0  0
   37.5320   -7.6280    0.0000 O   0  0
   36.1030  -10.1030    0.0000 P   0  0
   36.9280  -10.1030    0.0000 O   0  0
   35.2780  -10.1030    0.0000 O   0  5
   36.1030  -10.9280    0.0000 O   0  0
   35.3880  -11.3400    0.0000 C   0  0
   35.3880  -12.1650    0.0000 C   0  0
   34.6740  -12.5780    0.0000 N   0  3
   34.2610  -11.8630    0.0000 C   0  0
   35.0860  -13.2920    0.0000 C   0  0
   33.9590  -12.9900    0.0000 C   0  0
   22.5280   -8.0400    0.0000 C   0  0
   23.2420   -7.6280    0.0000 C   0  0
   23.9570   -8.0400    0.0000 C   0  0
   24.6710   -7.6280    0.0000 C   0  0
   25.3860   -8.0400    0.0000 C   0  0
   26.1000   -7.6280    0.0000 C   0  0
   26.8150   -8.0400    0.0000 C   0  0
   27.5290   -7.6280    0.0000 C   0  0
   28.2440   -8.0400    0.0000 C   0  0
   28.9580   -7.6280    0.0000 C   0  0
   29.6730   -8.0400    0.0000 C   0  0
   30.3870   -7.6280    0.0000 C   0  0
   31.1020   -8.0400    0.0000 C   0  0
   31.8160   -7.6280    0.0000 C   0  0
   32.5300   -8.0400    0.0000 C   0  0
   33.2450   -7.6280    0.0000 C   0  0
   33.9590   -8.0400    0.0000 C   0  0
   34.6740   -7.6280    0.0000 C   0  0
   34.6740   -6.8030    0.0000 O   0  0
   43.2480   -5.1530    0.0000 C   0  0
   43.9620   -5.5650    0.0000 C   0  0
   43.9620   -6.3900    0.0000 C   0  0
   44.6760   -6.8030    0.0000 C   0  0
   44.6760   -7.6280    0.0000 C   0  0
   43.9620   -8.0400    0.0000 C   0  0
   43.2480   -7.6280    0.0000 C   0  0
   42.5330   -8.0400    0.0000 C   0  0
   41.8190   -7.6280    0.0000 C   0  0
   41.1040   -8.0400    0.0000 C   0  0
   40.3900   -7.6280    0.0000 C   0  0
   39.6750   -8.0400    0.0000 C   0  0
   38.9610   -7.6280    0.0000 C   0  0
   38.2460   -8.0400    0.0000 C   0  0
   38.2460   -8.8650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/14:1(9Z))

> <Source_Id>
HMDB08032

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14713

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   37.0480   -6.4040    0.0000 C   0  0
   37.0480   -5.5790    0.0000 C   0  0  1  0  0  0
   36.3340   -5.1670    0.0000 C   0  0
   36.3340   -6.8170    0.0000 O   0  0
   35.6200   -5.5790    0.0000 O   0  0
   37.7630   -5.1670    0.0000 O   0  0
   36.3340   -7.6420    0.0000 P   0  0
   37.1590   -7.6420    0.0000 O   0  0
   35.5090   -7.6420    0.0000 O   0  5
   36.3340   -8.4670    0.0000 O   0  0
   35.6200   -8.8790    0.0000 C   0  0
   35.6200   -9.7040    0.0000 C   0  0
   34.9050  -10.1170    0.0000 N   0  3
   34.4920   -9.4020    0.0000 C   0  0
   35.3180  -10.8310    0.0000 C   0  0
   34.1900  -10.5290    0.0000 C   0  0
   22.7590   -5.5790    0.0000 C   0  0
   23.4740   -5.1670    0.0000 C   0  0
   24.1880   -5.5790    0.0000 C   0  0
   24.9020   -5.1670    0.0000 C   0  0
   25.6170   -5.5790    0.0000 C   0  0
   26.3310   -5.1670    0.0000 C   0  0
   27.0460   -5.5790    0.0000 C   0  0
   27.7600   -5.1670    0.0000 C   0  0
   28.4750   -5.5790    0.0000 C   0  0
   29.1890   -5.1670    0.0000 C   0  0
   29.9040   -5.5790    0.0000 C   0  0
   30.6180   -5.1670    0.0000 C   0  0
   31.3330   -5.5790    0.0000 C   0  0
   32.0470   -5.1670    0.0000 C   0  0
   32.7620   -5.5790    0.0000 C   0  0
   33.4760   -5.1670    0.0000 C   0  0
   34.1900   -5.5790    0.0000 C   0  0
   34.9050   -5.1670    0.0000 C   0  0
   34.9050   -4.3420    0.0000 O   0  0
   48.4800   -5.5790    0.0000 C   0  0
   47.7660   -5.1670    0.0000 C   0  0
   47.0510   -5.5790    0.0000 C   0  0
   46.3360   -5.1670    0.0000 C   0  0
   45.6220   -5.5790    0.0000 C   0  0
   44.9080   -5.1670    0.0000 C   0  0
   44.1930   -5.5790    0.0000 C   0  0
   43.4790   -5.1670    0.0000 C   0  0
   42.7640   -5.5790    0.0000 C   0  0
   42.0500   -5.1670    0.0000 C   0  0
   41.3350   -5.5790    0.0000 C   0  0
   40.6210   -5.1670    0.0000 C   0  0
   39.9060   -5.5790    0.0000 C   0  0
   39.1920   -5.1670    0.0000 C   0  0
   38.4770   -5.5790    0.0000 C   0  0
   38.4770   -6.4040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/15:0)

> <Source_Id>
HMDB08033

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14714

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   36.6950  -18.9560    0.0000 C   0  0
   36.6950  -19.7820    0.0000 C   0  0  1  0  0  0
   35.9800  -20.1940    0.0000 C   0  0
   37.4090  -18.5440    0.0000 O   0  0
   35.2660  -19.7820    0.0000 O   0  0
   37.4090  -20.1940    0.0000 O   0  0
   37.4090  -17.7190    0.0000 P   0  0
   36.5840  -17.7190    0.0000 O   0  0
   38.2340  -17.7190    0.0000 O   0  5
   37.4090  -16.8940    0.0000 O   0  0
   38.1240  -16.4820    0.0000 C   0  0
   38.1240  -15.6560    0.0000 C   0  0
   38.8380  -15.2440    0.0000 N   0  3
   39.2510  -15.9580    0.0000 C   0  0
   38.4260  -14.5300    0.0000 C   0  0
   39.5530  -14.8320    0.0000 C   0  0
   22.4060  -19.7820    0.0000 C   0  0
   23.1200  -20.1940    0.0000 C   0  0
   23.8340  -19.7820    0.0000 C   0  0
   24.5490  -20.1940    0.0000 C   0  0
   25.2630  -19.7820    0.0000 C   0  0
   25.9780  -20.1940    0.0000 C   0  0
   26.6920  -19.7820    0.0000 C   0  0
   27.4070  -20.1940    0.0000 C   0  0
   28.1210  -19.7820    0.0000 C   0  0
   28.8360  -20.1940    0.0000 C   0  0
   29.5500  -19.7820    0.0000 C   0  0
   30.2650  -20.1940    0.0000 C   0  0
   30.9790  -19.7820    0.0000 C   0  0
   31.6940  -20.1940    0.0000 C   0  0
   32.4080  -19.7820    0.0000 C   0  0
   33.1220  -20.1940    0.0000 C   0  0
   33.8370  -19.7820    0.0000 C   0  0
   34.5520  -20.1940    0.0000 C   0  0
   34.5520  -21.0190    0.0000 O   0  0
   48.8410  -20.1940    0.0000 C   0  0
   48.1260  -19.7820    0.0000 C   0  0
   47.4120  -20.1940    0.0000 C   0  0
   46.6980  -19.7820    0.0000 C   0  0
   45.9830  -20.1940    0.0000 C   0  0
   45.2680  -19.7820    0.0000 C   0  0
   44.5540  -20.1940    0.0000 C   0  0
   43.8400  -19.7820    0.0000 C   0  0
   43.1250  -20.1940    0.0000 C   0  0
   42.4110  -19.7820    0.0000 C   0  0
   41.6960  -20.1940    0.0000 C   0  0
   40.9820  -19.7820    0.0000 C   0  0
   40.2670  -20.1940    0.0000 C   0  0
   39.5530  -19.7820    0.0000 C   0  0
   38.8380  -20.1940    0.0000 C   0  0
   38.1240  -19.7820    0.0000 C   0  0
   38.1240  -18.9560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/16:0)
LMGP01010742

> <Source_Id>
HMDB08034
LMGP01010742

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
14715

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   37.2630   -5.6520    0.0000 C   0  0
   37.2630   -4.8270    0.0000 C   0  0  1  0  0  0
   36.5490   -4.4140    0.0000 C   0  0
   36.5490   -6.0640    0.0000 O   0  0
   35.8340   -4.8270    0.0000 O   0  0
   37.9780   -4.4140    0.0000 O   0  0
   36.5490   -6.8900    0.0000 P   0  0
   37.3740   -6.8900    0.0000 O   0  0
   35.7240   -6.8900    0.0000 O   0  5
   36.5490   -7.7140    0.0000 O   0  0
   35.8340   -8.1270    0.0000 C   0  0
   35.8340   -8.9520    0.0000 C   0  0
   35.1200   -9.3640    0.0000 N   0  3
   34.7070   -8.6500    0.0000 C   0  0
   35.5320  -10.0790    0.0000 C   0  0
   34.4050   -9.7770    0.0000 C   0  0
   22.9740   -4.8270    0.0000 C   0  0
   23.6880   -4.4140    0.0000 C   0  0
   24.4030   -4.8270    0.0000 C   0  0
   25.1170   -4.4140    0.0000 C   0  0
   25.8320   -4.8270    0.0000 C   0  0
   26.5460   -4.4140    0.0000 C   0  0
   27.2610   -4.8270    0.0000 C   0  0
   27.9750   -4.4140    0.0000 C   0  0
   28.6900   -4.8270    0.0000 C   0  0
   29.4040   -4.4140    0.0000 C   0  0
   30.1180   -4.8270    0.0000 C   0  0
   30.8330   -4.4140    0.0000 C   0  0
   31.5470   -4.8270    0.0000 C   0  0
   32.2620   -4.4140    0.0000 C   0  0
   32.9760   -4.8270    0.0000 C   0  0
   33.6910   -4.4140    0.0000 C   0  0
   34.4050   -4.8270    0.0000 C   0  0
   35.1200   -4.4140    0.0000 C   0  0
   35.1200   -3.5900    0.0000 O   0  0
   42.9790   -0.7020    0.0000 C   0  0
   43.6930   -1.1140    0.0000 C   0  0
   43.6930   -1.9400    0.0000 C   0  0
   44.4080   -2.3520    0.0000 C   0  0
   44.4080   -3.1770    0.0000 C   0  0
   45.1220   -3.5900    0.0000 C   0  0
   45.1220   -4.4140    0.0000 C   0  0
   44.4080   -4.8270    0.0000 C   0  0
   43.6930   -4.4140    0.0000 C   0  0
   42.9790   -4.8270    0.0000 C   0  0
   42.2640   -4.4140    0.0000 C   0  0
   41.5500   -4.8270    0.0000 C   0  0
   40.8360   -4.4140    0.0000 C   0  0
   40.1210   -4.8270    0.0000 C   0  0
   39.4070   -4.4140    0.0000 C   0  0
   38.6920   -4.8270    0.0000 C   0  0
   38.6920   -5.6520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/16:1(9Z))
LMGP01010744

> <Source_Id>
HMDB08035
LMGP01010744

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14716

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   36.5880  -15.9810    0.0000 C   0  0
   36.5880  -16.8060    0.0000 C   0  0  1  0  0  0
   35.8740  -17.2180    0.0000 C   0  0
   37.3020  -15.5680    0.0000 O   0  0
   35.1590  -16.8060    0.0000 O   0  0
   37.3020  -17.2180    0.0000 O   0  0
   37.3020  -14.7430    0.0000 P   0  0
   36.4780  -14.7430    0.0000 O   0  0
   38.1280  -14.7430    0.0000 O   0  5
   37.3020  -13.9180    0.0000 O   0  0
   38.0170  -13.5060    0.0000 C   0  0
   38.0170  -12.6810    0.0000 C   0  0
   38.7320  -12.2680    0.0000 N   0  3
   39.1440  -12.9830    0.0000 C   0  0
   38.3190  -11.5540    0.0000 C   0  0
   39.4460  -11.8560    0.0000 C   0  0
   22.2990  -16.8060    0.0000 C   0  0
   23.0130  -17.2180    0.0000 C   0  0
   23.7280  -16.8060    0.0000 C   0  0
   24.4420  -17.2180    0.0000 C   0  0
   25.1560  -16.8060    0.0000 C   0  0
   25.8710  -17.2180    0.0000 C   0  0
   26.5850  -16.8060    0.0000 C   0  0
   27.3000  -17.2180    0.0000 C   0  0
   28.0140  -16.8060    0.0000 C   0  0
   28.7290  -17.2180    0.0000 C   0  0
   29.4430  -16.8060    0.0000 C   0  0
   30.1580  -17.2180    0.0000 C   0  0
   30.8720  -16.8060    0.0000 C   0  0
   31.5870  -17.2180    0.0000 C   0  0
   32.3010  -16.8060    0.0000 C   0  0
   33.0160  -17.2180    0.0000 C   0  0
   33.7300  -16.8060    0.0000 C   0  0
   34.4450  -17.2180    0.0000 C   0  0
   34.4450  -18.0430    0.0000 O   0  0
   50.1630  -17.2180    0.0000 C   0  0
   49.4480  -16.8060    0.0000 C   0  0
   48.7340  -17.2180    0.0000 C   0  0
   48.0200  -16.8060    0.0000 C   0  0
   47.3050  -17.2180    0.0000 C   0  0
   46.5910  -16.8060    0.0000 C   0  0
   45.8760  -17.2180    0.0000 C   0  0
   45.1620  -16.8060    0.0000 C   0  0
   44.4470  -17.2180    0.0000 C   0  0
   43.7330  -16.8060    0.0000 C   0  0
   43.0180  -17.2180    0.0000 C   0  0
   42.3040  -16.8060    0.0000 C   0  0
   41.5890  -17.2180    0.0000 C   0  0
   40.8750  -16.8060    0.0000 C   0  0
   40.1600  -17.2180    0.0000 C   0  0
   39.4460  -16.8060    0.0000 C   0  0
   38.7320  -17.2180    0.0000 C   0  0
   38.0170  -16.8060    0.0000 C   0  0
   38.0170  -15.9810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:0)

> <Source_Id>
HMDB08036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
14717

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   36.7300   -8.2200    0.0000 C   0  0
   36.7300   -7.3950    0.0000 C   0  0  1  0  0  0
   36.0160   -6.9820    0.0000 C   0  0
   36.0160   -8.6320    0.0000 O   0  0
   35.3010   -7.3950    0.0000 O   0  0
   37.4450   -6.9820    0.0000 O   0  0
   36.0160   -9.4580    0.0000 P   0  0
   36.8410   -9.4580    0.0000 O   0  0
   35.1910   -9.4580    0.0000 O   0  5
   36.0160  -10.2820    0.0000 O   0  0
   35.3010  -10.6950    0.0000 C   0  0
   35.3010  -11.5200    0.0000 C   0  0
   34.5870  -11.9320    0.0000 N   0  3
   34.1740  -11.2180    0.0000 C   0  0
   34.9990  -12.6470    0.0000 C   0  0
   33.8720  -12.3450    0.0000 C   0  0
   22.4410   -7.3950    0.0000 C   0  0
   23.1550   -6.9820    0.0000 C   0  0
   23.8700   -7.3950    0.0000 C   0  0
   24.5840   -6.9820    0.0000 C   0  0
   25.2990   -7.3950    0.0000 C   0  0
   26.0130   -6.9820    0.0000 C   0  0
   26.7280   -7.3950    0.0000 C   0  0
   27.4420   -6.9820    0.0000 C   0  0
   28.1560   -7.3950    0.0000 C   0  0
   28.8710   -6.9820    0.0000 C   0  0
   29.5860   -7.3950    0.0000 C   0  0
   30.3000   -6.9820    0.0000 C   0  0
   31.0140   -7.3950    0.0000 C   0  0
   31.7290   -6.9820    0.0000 C   0  0
   32.4430   -7.3950    0.0000 C   0  0
   33.1580   -6.9820    0.0000 C   0  0
   33.8720   -7.3950    0.0000 C   0  0
   34.5870   -6.9820    0.0000 C   0  0
   34.5870   -6.1580    0.0000 O   0  0
   43.8750   -3.2700    0.0000 C   0  0
   44.5890   -3.6820    0.0000 C   0  0
   44.5890   -4.5080    0.0000 C   0  0
   45.3040   -4.9200    0.0000 C   0  0
   45.3040   -5.7450    0.0000 C   0  0
   46.0180   -6.1580    0.0000 C   0  0
   46.0180   -6.9820    0.0000 C   0  0
   45.3040   -7.3950    0.0000 C   0  0
   44.5890   -6.9820    0.0000 C   0  0
   43.8750   -7.3950    0.0000 C   0  0
   43.1600   -6.9820    0.0000 C   0  0
   42.4460   -7.3950    0.0000 C   0  0
   41.7320   -6.9820    0.0000 C   0  0
   41.0170   -7.3950    0.0000 C   0  0
   40.3020   -6.9820    0.0000 C   0  0
   39.5880   -7.3950    0.0000 C   0  0
   38.8740   -6.9820    0.0000 C   0  0
   38.1590   -7.3950    0.0000 C   0  0
   38.1590   -8.2200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:1(11Z))
LMGP01010750

> <Source_Id>
HMDB08037
LMGP01010750

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14718

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   37.4320   -6.2130    0.0000 C   0  0
   37.4320   -5.3880    0.0000 C   0  0  1  0  0  0
   36.7180   -4.9750    0.0000 C   0  0
   36.7180   -6.6250    0.0000 O   0  0
   36.0030   -5.3880    0.0000 O   0  0
   38.1470   -4.9750    0.0000 O   0  0
   36.7180   -7.4500    0.0000 P   0  0
   37.5430   -7.4500    0.0000 O   0  0
   35.8930   -7.4500    0.0000 O   0  5
   36.7180   -8.2750    0.0000 O   0  0
   36.0030   -8.6880    0.0000 C   0  0
   36.0030   -9.5130    0.0000 C   0  0
   35.2890   -9.9250    0.0000 N   0  3
   34.8760   -9.2110    0.0000 C   0  0
   35.7010  -10.6400    0.0000 C   0  0
   34.5740  -10.3380    0.0000 C   0  0
   23.1430   -5.3880    0.0000 C   0  0
   23.8570   -4.9750    0.0000 C   0  0
   24.5720   -5.3880    0.0000 C   0  0
   25.2860   -4.9750    0.0000 C   0  0
   26.0010   -5.3880    0.0000 C   0  0
   26.7150   -4.9750    0.0000 C   0  0
   27.4300   -5.3880    0.0000 C   0  0
   28.1440   -4.9750    0.0000 C   0  0
   28.8580   -5.3880    0.0000 C   0  0
   29.5730   -4.9750    0.0000 C   0  0
   30.2880   -5.3880    0.0000 C   0  0
   31.0020   -4.9750    0.0000 C   0  0
   31.7160   -5.3880    0.0000 C   0  0
   32.4310   -4.9750    0.0000 C   0  0
   33.1450   -5.3880    0.0000 C   0  0
   33.8600   -4.9750    0.0000 C   0  0
   34.5740   -5.3880    0.0000 C   0  0
   35.2890   -4.9750    0.0000 C   0  0
   35.2890   -4.1500    0.0000 O   0  0
   42.4340   -0.0250    0.0000 C   0  0
   43.1480   -0.4380    0.0000 C   0  0
   43.1480   -1.2630    0.0000 C   0  0
   43.8620   -1.6750    0.0000 C   0  0
   43.8620   -2.5000    0.0000 C   0  0
   44.5770   -2.9130    0.0000 C   0  0
   44.5770   -3.7380    0.0000 C   0  0
   45.2910   -4.1500    0.0000 C   0  0
   45.2910   -4.9750    0.0000 C   0  0
   44.5770   -5.3880    0.0000 C   0  0
   43.8620   -4.9750    0.0000 C   0  0
   43.1480   -5.3880    0.0000 C   0  0
   42.4340   -4.9750    0.0000 C   0  0
   41.7190   -5.3880    0.0000 C   0  0
   41.0040   -4.9750    0.0000 C   0  0
   40.2900   -5.3880    0.0000 C   0  0
   39.5760   -4.9750    0.0000 C   0  0
   38.8610   -5.3880    0.0000 C   0  0
   38.8610   -6.2130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:1(9Z))
LMGP01010761

> <Source_Id>
HMDB08038
LMGP01010761

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14719

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   38.3520   -4.7730    0.0000 C   0  0
   38.3520   -3.9480    0.0000 C   0  0  1  0  0  0
   37.6380   -3.5360    0.0000 C   0  0
   37.6380   -5.1860    0.0000 O   0  0
   36.9230   -3.9480    0.0000 O   0  0
   39.0670   -3.5360    0.0000 O   0  0
   37.6380   -6.0110    0.0000 P   0  0
   38.4630   -6.0110    0.0000 O   0  0
   36.8130   -6.0110    0.0000 O   0  5
   37.6380   -6.8360    0.0000 O   0  0
   36.9230   -7.2480    0.0000 C   0  0
   36.9230   -8.0730    0.0000 C   0  0
   36.2090   -8.4860    0.0000 N   0  3
   35.7960   -7.7710    0.0000 C   0  0
   36.6220   -9.2000    0.0000 C   0  0
   35.4940   -8.8980    0.0000 C   0  0
   24.0630   -3.9480    0.0000 C   0  0
   24.7770   -3.5360    0.0000 C   0  0
   25.4920   -3.9480    0.0000 C   0  0
   26.2060   -3.5360    0.0000 C   0  0
   26.9210   -3.9480    0.0000 C   0  0
   27.6350   -3.5360    0.0000 C   0  0
   28.3500   -3.9480    0.0000 C   0  0
   29.0640   -3.5360    0.0000 C   0  0
   29.7790   -3.9480    0.0000 C   0  0
   30.4930   -3.5360    0.0000 C   0  0
   31.2080   -3.9480    0.0000 C   0  0
   31.9220   -3.5360    0.0000 C   0  0
   32.6370   -3.9480    0.0000 C   0  0
   33.3510   -3.5360    0.0000 C   0  0
   34.0660   -3.9480    0.0000 C   0  0
   34.7800   -3.5360    0.0000 C   0  0
   35.4940   -3.9480    0.0000 C   0  0
   36.2090   -3.5360    0.0000 C   0  0
   36.2090   -2.7110    0.0000 O   0  0
   43.3540   -1.0610    0.0000 C   0  0
   44.0680   -1.4730    0.0000 C   0  0
   44.7830   -1.0610    0.0000 C   0  0
   45.4970   -1.4730    0.0000 C   0  0
   46.2120   -1.0610    0.0000 C   0  0
   46.9260   -1.4730    0.0000 C   0  0
   46.9260   -2.2980    0.0000 C   0  0
   46.2120   -2.7110    0.0000 C   0  0
   46.2120   -3.5360    0.0000 C   0  0
   45.4970   -3.9480    0.0000 C   0  0
   44.7830   -3.5360    0.0000 C   0  0
   44.0680   -3.9480    0.0000 C   0  0
   43.3540   -3.5360    0.0000 C   0  0
   42.6390   -3.9480    0.0000 C   0  0
   41.9250   -3.5360    0.0000 C   0  0
   41.2100   -3.9480    0.0000 C   0  0
   40.4960   -3.5360    0.0000 C   0  0
   39.7810   -3.9480    0.0000 C   0  0
   39.7810   -4.7730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:2(9Z,12Z))
LMGP01010768

> <Source_Id>
HMDB08039
LMGP01010768

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14720

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   18.3520   -5.8710    0.0000 C   0  0
   17.6380   -5.4580    0.0000 C   0  0  1  0  0  0
   16.9230   -5.8710    0.0000 C   0  0
   19.0670   -5.4580    0.0000 O   0  0
   16.2090   -5.4580    0.0000 O   0  0
   17.6380   -4.6340    0.0000 O   0  0
   19.7810   -5.8710    0.0000 P   0  0
   20.1940   -5.1560    0.0000 O   0  0
   19.3690   -6.5860    0.0000 O   0  5
   20.4960   -6.2840    0.0000 O   0  0
   21.2100   -5.8710    0.0000 C   0  0
   21.9240   -6.2840    0.0000 C   0  0
   22.6390   -5.8710    0.0000 N   0  3
   23.0520   -6.5860    0.0000 C   0  0
   23.3540   -5.4580    0.0000 C   0  0
   22.2260   -5.1560    0.0000 C   0  0
    3.3480   -5.4580    0.0000 C   0  0
    4.0630   -5.8710    0.0000 C   0  0
    4.7770   -5.4580    0.0000 C   0  0
    5.4920   -5.8710    0.0000 C   0  0
    6.2060   -5.4580    0.0000 C   0  0
    6.9210   -5.8710    0.0000 C   0  0
    7.6350   -5.4580    0.0000 C   0  0
    8.3500   -5.8710    0.0000 C   0  0
    9.0640   -5.4580    0.0000 C   0  0
    9.7780   -5.8710    0.0000 C   0  0
   10.4930   -5.4580    0.0000 C   0  0
   11.2080   -5.8710    0.0000 C   0  0
   11.9220   -5.4580    0.0000 C   0  0
   12.6360   -5.8710    0.0000 C   0  0
   13.3510   -5.4580    0.0000 C   0  0
   14.0650   -5.8710    0.0000 C   0  0
   14.7800   -5.4580    0.0000 C   0  0
   15.4940   -5.8710    0.0000 C   0  0
   15.4940   -6.6960    0.0000 O   0  0
   15.4940   -3.3960    0.0000 C   0  0
   14.7800   -2.9840    0.0000 C   0  0
   14.0650   -3.3960    0.0000 C   0  0
   13.3510   -2.9840    0.0000 C   0  0
   12.6360   -3.3960    0.0000 C   0  0
   11.9220   -2.9840    0.0000 C   0  0
   11.9220   -2.1580    0.0000 C   0  0
   12.6360   -1.7460    0.0000 C   0  0
   12.6360   -0.9210    0.0000 C   0  0
   13.3510   -0.5080    0.0000 C   0  0
   14.0650   -0.9210    0.0000 C   0  0
   14.7800   -0.5080    0.0000 C   0  0
   15.4940   -0.9210    0.0000 C   0  0
   15.4940   -1.7460    0.0000 C   0  0
   16.2090   -2.1580    0.0000 C   0  0
   16.2090   -2.9840    0.0000 C   0  0
   16.9230   -3.3960    0.0000 C   0  0
   16.9230   -4.2210    0.0000 C   0  0
   16.2090   -4.6340    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14721

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   38.0820   -5.7590    0.0000 C   0  0
   38.0820   -4.9340    0.0000 C   0  0  1  0  0  0
   37.3670   -4.5210    0.0000 C   0  0
   37.3670   -6.1710    0.0000 O   0  0
   36.6530   -4.9340    0.0000 O   0  0
   38.7960   -4.5210    0.0000 O   0  0
   37.3670   -6.9960    0.0000 P   0  0
   38.1920   -6.9960    0.0000 O   0  0
   36.5420   -6.9960    0.0000 O   0  5
   37.3670   -7.8210    0.0000 O   0  0
   36.6530   -8.2340    0.0000 C   0  0
   36.6530   -9.0590    0.0000 C   0  0
   35.9380   -9.4710    0.0000 N   0  3
   35.5260   -8.7570    0.0000 C   0  0
   36.3510  -10.1860    0.0000 C   0  0
   35.2240   -9.8840    0.0000 C   0  0
   23.7920   -4.9340    0.0000 C   0  0
   24.5070   -4.5210    0.0000 C   0  0
   25.2210   -4.9340    0.0000 C   0  0
   25.9360   -4.5210    0.0000 C   0  0
   26.6500   -4.9340    0.0000 C   0  0
   27.3650   -4.5210    0.0000 C   0  0
   28.0790   -4.9340    0.0000 C   0  0
   28.7940   -4.5210    0.0000 C   0  0
   29.5080   -4.9340    0.0000 C   0  0
   30.2230   -4.5210    0.0000 C   0  0
   30.9370   -4.9340    0.0000 C   0  0
   31.6520   -4.5210    0.0000 C   0  0
   32.3660   -4.9340    0.0000 C   0  0
   33.0800   -4.5210    0.0000 C   0  0
   33.7950   -4.9340    0.0000 C   0  0
   34.5090   -4.5210    0.0000 C   0  0
   35.2240   -4.9340    0.0000 C   0  0
   35.9380   -4.5210    0.0000 C   0  0
   35.9380   -3.6960    0.0000 O   0  0
   43.7980   -0.8090    0.0000 C   0  0
   44.5120   -1.2210    0.0000 C   0  0
   45.2260   -0.8090    0.0000 C   0  0
   45.9410   -1.2210    0.0000 C   0  0
   45.9410   -2.0460    0.0000 C   0  0
   46.6550   -2.4590    0.0000 C   0  0
   46.6550   -3.2840    0.0000 C   0  0
   45.9410   -3.6960    0.0000 C   0  0
   45.9410   -4.5210    0.0000 C   0  0
   45.2260   -4.9340    0.0000 C   0  0
   44.5120   -4.5210    0.0000 C   0  0
   43.7980   -4.9340    0.0000 C   0  0
   43.0830   -4.5210    0.0000 C   0  0
   42.3690   -4.9340    0.0000 C   0  0
   41.6540   -4.5210    0.0000 C   0  0
   40.9400   -4.9340    0.0000 C   0  0
   40.2250   -4.5210    0.0000 C   0  0
   39.5110   -4.9340    0.0000 C   0  0
   39.5110   -5.7590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08041

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14722

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   17.6050   -6.1850    0.0000 C   0  0
   16.8900   -5.7730    0.0000 C   0  0  1  0  0  0
   16.1760   -6.1850    0.0000 C   0  0
   18.3190   -5.7730    0.0000 O   0  0
   15.4610   -5.7730    0.0000 O   0  0
   16.8900   -4.9480    0.0000 O   0  0
   19.0340   -6.1850    0.0000 P   0  0
   19.4460   -5.4710    0.0000 O   0  0
   18.6210   -6.9000    0.0000 O   0  5
   19.7480   -6.5980    0.0000 O   0  0
   20.4630   -6.1850    0.0000 C   0  0
   21.1770   -6.5980    0.0000 C   0  0
   21.8920   -6.1850    0.0000 N   0  3
   22.3040   -6.9000    0.0000 C   0  0
   22.6060   -5.7730    0.0000 C   0  0
   21.4790   -5.4710    0.0000 C   0  0
    2.6010   -5.7730    0.0000 C   0  0
    3.3150   -6.1850    0.0000 C   0  0
    4.0300   -5.7730    0.0000 C   0  0
    4.7440   -6.1850    0.0000 C   0  0
    5.4590   -5.7730    0.0000 C   0  0
    6.1730   -6.1850    0.0000 C   0  0
    6.8880   -5.7730    0.0000 C   0  0
    7.6020   -6.1850    0.0000 C   0  0
    8.3170   -5.7730    0.0000 C   0  0
    9.0310   -6.1850    0.0000 C   0  0
    9.7460   -5.7730    0.0000 C   0  0
   10.4600   -6.1850    0.0000 C   0  0
   11.1740   -5.7730    0.0000 C   0  0
   11.8890   -6.1850    0.0000 C   0  0
   12.6030   -5.7730    0.0000 C   0  0
   13.3180   -6.1850    0.0000 C   0  0
   14.0320   -5.7730    0.0000 C   0  0
   14.7470   -6.1850    0.0000 C   0  0
   14.7470   -7.0100    0.0000 O   0  0
   14.0320   -4.9480    0.0000 C   0  0
   13.3180   -4.5350    0.0000 C   0  0
   12.6030   -4.9480    0.0000 C   0  0
   11.8890   -4.5350    0.0000 C   0  0
   11.8890   -3.7100    0.0000 C   0  0
   11.1740   -3.2980    0.0000 C   0  0
   11.1740   -2.4730    0.0000 C   0  0
   11.8890   -2.0600    0.0000 C   0  0
   11.8890   -1.2350    0.0000 C   0  0
   12.6030   -0.8230    0.0000 C   0  0
   13.3180   -1.2350    0.0000 C   0  0
   14.0320   -0.8230    0.0000 C   0  0
   14.7470   -1.2350    0.0000 C   0  0
   14.7470   -2.0600    0.0000 C   0  0
   15.4610   -2.4730    0.0000 C   0  0
   15.4610   -3.2980    0.0000 C   0  0
   16.1760   -3.7100    0.0000 C   0  0
   16.1760   -4.5350    0.0000 C   0  0
   15.4610   -4.9480    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/18:4(6Z,9Z,12Z,15Z))
LMGP01010773

> <Source_Id>
HMDB08042
LMGP01010773

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14723

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   37.3520  -16.1910    0.0000 C   0  0
   37.3520  -17.0160    0.0000 C   0  0  1  0  0  0
   36.6370  -17.4290    0.0000 C   0  0
   38.0660  -15.7790    0.0000 O   0  0
   35.9220  -17.0160    0.0000 O   0  0
   38.0660  -17.4290    0.0000 O   0  0
   38.0660  -14.9540    0.0000 P   0  0
   37.2410  -14.9540    0.0000 O   0  0
   38.8910  -14.9540    0.0000 O   0  5
   38.0660  -14.1290    0.0000 O   0  0
   38.7800  -13.7160    0.0000 C   0  0
   38.7800  -12.8910    0.0000 C   0  0
   39.4950  -12.4790    0.0000 N   0  3
   39.9070  -13.1930    0.0000 C   0  0
   39.0820  -11.7640    0.0000 C   0  0
   40.2090  -12.0660    0.0000 C   0  0
   23.0620  -17.0160    0.0000 C   0  0
   23.7760  -17.4290    0.0000 C   0  0
   24.4910  -17.0160    0.0000 C   0  0
   25.2050  -17.4290    0.0000 C   0  0
   25.9200  -17.0160    0.0000 C   0  0
   26.6340  -17.4290    0.0000 C   0  0
   27.3490  -17.0160    0.0000 C   0  0
   28.0630  -17.4290    0.0000 C   0  0
   28.7780  -17.0160    0.0000 C   0  0
   29.4920  -17.4290    0.0000 C   0  0
   30.2070  -17.0160    0.0000 C   0  0
   30.9210  -17.4290    0.0000 C   0  0
   31.6360  -17.0160    0.0000 C   0  0
   32.3500  -17.4290    0.0000 C   0  0
   33.0650  -17.0160    0.0000 C   0  0
   33.7790  -17.4290    0.0000 C   0  0
   34.4940  -17.0160    0.0000 C   0  0
   35.2080  -17.4290    0.0000 C   0  0
   35.2080  -18.2540    0.0000 O   0  0
   52.3550  -17.4290    0.0000 C   0  0
   51.6410  -17.0160    0.0000 C   0  0
   50.9260  -17.4290    0.0000 C   0  0
   50.2120  -17.0160    0.0000 C   0  0
   49.4980  -17.4290    0.0000 C   0  0
   48.7830  -17.0160    0.0000 C   0  0
   48.0680  -17.4290    0.0000 C   0  0
   47.3540  -17.0160    0.0000 C   0  0
   46.6400  -17.4290    0.0000 C   0  0
   45.9250  -17.0160    0.0000 C   0  0
   45.2110  -17.4290    0.0000 C   0  0
   44.4960  -17.0160    0.0000 C   0  0
   43.7820  -17.4290    0.0000 C   0  0
   43.0670  -17.0160    0.0000 C   0  0
   42.3530  -17.4290    0.0000 C   0  0
   41.6380  -17.0160    0.0000 C   0  0
   40.9240  -17.4290    0.0000 C   0  0
   40.2090  -17.0160    0.0000 C   0  0
   39.4950  -17.4290    0.0000 C   0  0
   38.7800  -17.0160    0.0000 C   0  0
   38.7800  -16.1910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:0)
LMGP01010781

> <Source_Id>
HMDB08043
LMGP01010781

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14724

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   37.7570   -6.9930    0.0000 C   0  0
   37.7570   -6.1680    0.0000 C   0  0  1  0  0  0
   37.0430   -5.7560    0.0000 C   0  0
   37.0430   -7.4060    0.0000 O   0  0
   36.3280   -6.1680    0.0000 O   0  0
   38.4720   -5.7560    0.0000 O   0  0
   37.0430   -8.2300    0.0000 P   0  0
   37.8680   -8.2300    0.0000 O   0  0
   36.2180   -8.2300    0.0000 O   0  5
   37.0430   -9.0560    0.0000 O   0  0
   36.3280   -9.4680    0.0000 C   0  0
   36.3280  -10.2930    0.0000 C   0  0
   35.6140  -10.7060    0.0000 N   0  3
   35.2010   -9.9910    0.0000 C   0  0
   36.0260  -11.4200    0.0000 C   0  0
   34.8990  -11.1180    0.0000 C   0  0
   23.4680   -6.1680    0.0000 C   0  0
   24.1820   -5.7560    0.0000 C   0  0
   24.8970   -6.1680    0.0000 C   0  0
   25.6110   -5.7560    0.0000 C   0  0
   26.3260   -6.1680    0.0000 C   0  0
   27.0400   -5.7560    0.0000 C   0  0
   27.7540   -6.1680    0.0000 C   0  0
   28.4690   -5.7560    0.0000 C   0  0
   29.1840   -6.1680    0.0000 C   0  0
   29.8980   -5.7560    0.0000 C   0  0
   30.6120   -6.1680    0.0000 C   0  0
   31.3270   -5.7560    0.0000 C   0  0
   32.0410   -6.1680    0.0000 C   0  0
   32.7560   -5.7560    0.0000 C   0  0
   33.4700   -6.1680    0.0000 C   0  0
   34.1850   -5.7560    0.0000 C   0  0
   34.8990   -6.1680    0.0000 C   0  0
   35.6140   -5.7560    0.0000 C   0  0
   35.6140   -4.9300    0.0000 O   0  0
   44.1870   -0.8060    0.0000 C   0  0
   44.9020   -1.2180    0.0000 C   0  0
   44.9020   -2.0430    0.0000 C   0  0
   45.6160   -2.4560    0.0000 C   0  0
   45.6160   -3.2800    0.0000 C   0  0
   46.3310   -3.6930    0.0000 C   0  0
   46.3310   -4.5180    0.0000 C   0  0
   47.0450   -4.9300    0.0000 C   0  0
   47.0450   -5.7560    0.0000 C   0  0
   46.3310   -6.1680    0.0000 C   0  0
   45.6160   -5.7560    0.0000 C   0  0
   44.9020   -6.1680    0.0000 C   0  0
   44.1870   -5.7560    0.0000 C   0  0
   43.4730   -6.1680    0.0000 C   0  0
   42.7580   -5.7560    0.0000 C   0  0
   42.0440   -6.1680    0.0000 C   0  0
   41.3300   -5.7560    0.0000 C   0  0
   40.6150   -6.1680    0.0000 C   0  0
   39.9000   -5.7560    0.0000 C   0  0
   39.1860   -6.1680    0.0000 C   0  0
   39.1860   -6.9930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:1(11Z))
LMGP01010783

> <Source_Id>
HMDB08044
LMGP01010783

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14725

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   37.8800   -6.0280    0.0000 C   0  0
   37.8800   -5.2030    0.0000 C   0  0  1  0  0  0
   37.1650   -4.7910    0.0000 C   0  0
   37.1650   -6.4410    0.0000 O   0  0
   36.4510   -5.2030    0.0000 O   0  0
   38.5940   -4.7910    0.0000 O   0  0
   37.1650   -7.2660    0.0000 P   0  0
   37.9900   -7.2660    0.0000 O   0  0
   36.3400   -7.2660    0.0000 O   0  5
   37.1650   -8.0910    0.0000 O   0  0
   36.4510   -8.5030    0.0000 C   0  0
   36.4510   -9.3280    0.0000 C   0  0
   35.7360   -9.7410    0.0000 N   0  3
   35.3240   -9.0260    0.0000 C   0  0
   36.1490  -10.4550    0.0000 C   0  0
   35.0220  -10.1530    0.0000 C   0  0
   23.5900   -5.2030    0.0000 C   0  0
   24.3050   -4.7910    0.0000 C   0  0
   25.0190   -5.2030    0.0000 C   0  0
   25.7340   -4.7910    0.0000 C   0  0
   26.4480   -5.2030    0.0000 C   0  0
   27.1630   -4.7910    0.0000 C   0  0
   27.8770   -5.2030    0.0000 C   0  0
   28.5920   -4.7910    0.0000 C   0  0
   29.3060   -5.2030    0.0000 C   0  0
   30.0210   -4.7910    0.0000 C   0  0
   30.7350   -5.2030    0.0000 C   0  0
   31.4500   -4.7910    0.0000 C   0  0
   32.1640   -5.2030    0.0000 C   0  0
   32.8780   -4.7910    0.0000 C   0  0
   33.5930   -5.2030    0.0000 C   0  0
   34.3070   -4.7910    0.0000 C   0  0
   35.0220   -5.2030    0.0000 C   0  0
   35.7360   -4.7910    0.0000 C   0  0
   35.7360   -3.9660    0.0000 O   0  0
   44.3100   -2.3160    0.0000 C   0  0
   45.0240   -2.7280    0.0000 C   0  0
   45.7390   -2.3160    0.0000 C   0  0
   46.4530   -2.7280    0.0000 C   0  0
   47.1680   -2.3160    0.0000 C   0  0
   47.8820   -2.7280    0.0000 C   0  0
   47.8820   -3.5530    0.0000 C   0  0
   47.1680   -3.9660    0.0000 C   0  0
   47.1680   -4.7910    0.0000 C   0  0
   46.4530   -5.2030    0.0000 C   0  0
   45.7390   -4.7910    0.0000 C   0  0
   45.0240   -5.2030    0.0000 C   0  0
   44.3100   -4.7910    0.0000 C   0  0
   43.5960   -5.2030    0.0000 C   0  0
   42.8810   -4.7910    0.0000 C   0  0
   42.1670   -5.2030    0.0000 C   0  0
   41.4520   -4.7910    0.0000 C   0  0
   40.7380   -5.2030    0.0000 C   0  0
   40.0230   -4.7910    0.0000 C   0  0
   39.3090   -5.2030    0.0000 C   0  0
   39.3090   -6.0280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:2(11Z,14Z))
LMGP01010788

> <Source_Id>
HMDB08045
LMGP01010788

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14726

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   16.1120   -5.5970    0.0000 C   0  0
   15.3970   -5.1840    0.0000 C   0  0  1  0  0  0
   14.6830   -5.5970    0.0000 C   0  0
   16.8260   -5.1840    0.0000 O   0  0
   13.9680   -5.1840    0.0000 O   0  0
   15.3970   -4.3600    0.0000 O   0  0
   17.5400   -5.5970    0.0000 P   0  0
   17.9530   -4.8820    0.0000 O   0  0
   17.1280   -6.3110    0.0000 O   0  5
   18.2550   -6.0100    0.0000 O   0  0
   18.9690   -5.5970    0.0000 C   0  0
   19.6840   -6.0100    0.0000 C   0  0
   20.3980   -5.5970    0.0000 N   0  3
   20.8110   -6.3110    0.0000 C   0  0
   21.1130   -5.1840    0.0000 C   0  0
   19.9860   -4.8820    0.0000 C   0  0
    1.1080   -5.1840    0.0000 C   0  0
    1.8220   -5.5970    0.0000 C   0  0
    2.5370   -5.1840    0.0000 C   0  0
    3.2510   -5.5970    0.0000 C   0  0
    3.9660   -5.1840    0.0000 C   0  0
    4.6800   -5.5970    0.0000 C   0  0
    5.3940   -5.1840    0.0000 C   0  0
    6.1090   -5.5970    0.0000 C   0  0
    6.8230   -5.1840    0.0000 C   0  0
    7.5380   -5.5970    0.0000 C   0  0
    8.2520   -5.1840    0.0000 C   0  0
    8.9670   -5.5970    0.0000 C   0  0
    9.6810   -5.1840    0.0000 C   0  0
   10.3960   -5.5970    0.0000 C   0  0
   11.1100   -5.1840    0.0000 C   0  0
   11.8250   -5.5970    0.0000 C   0  0
   12.5390   -5.1840    0.0000 C   0  0
   13.2540   -5.5970    0.0000 C   0  0
   13.2540   -6.4220    0.0000 O   0  0
    8.9670   -0.6470    0.0000 C   0  0
    9.6810   -0.2340    0.0000 C   0  0
   10.3960   -0.6470    0.0000 C   0  0
   11.1100   -0.2340    0.0000 C   0  0
   11.8250   -0.6470    0.0000 C   0  0
   12.5390   -0.2340    0.0000 C   0  0
   13.2540   -0.6470    0.0000 C   0  0
   13.9680   -0.2340    0.0000 C   0  0
   13.9680    0.5900    0.0000 C   0  0
   14.6830    1.0030    0.0000 C   0  0
   15.3970    0.5900    0.0000 C   0  0
   16.1120    1.0030    0.0000 C   0  0
   16.8260    0.5900    0.0000 C   0  0
   16.8260   -0.2340    0.0000 C   0  0
   17.5400   -0.6470    0.0000 C   0  0
   17.5400   -1.4720    0.0000 C   0  0
   16.8260   -1.8840    0.0000 C   0  0
   16.8260   -2.7100    0.0000 C   0  0
   16.1120   -3.1220    0.0000 C   0  0
   16.1120   -3.9470    0.0000 C   0  0
   16.8260   -4.3600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:3(5Z,8Z,11Z))
LMGP01010796

> <Source_Id>
HMDB08046
LMGP01010796

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14727

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   37.3960  -15.5400    0.0000 C   0  0
   37.3960  -16.3650    0.0000 C   0  0  1  0  0  0
   36.6810  -16.7780    0.0000 C   0  0
   38.1100  -15.1280    0.0000 O   0  0
   35.9670  -16.3650    0.0000 O   0  0
   38.1100  -16.7780    0.0000 O   0  0
   38.1100  -14.3020    0.0000 P   0  0
   37.2850  -14.3020    0.0000 O   0  0
   38.9350  -14.3020    0.0000 O   0  5
   38.1100  -13.4780    0.0000 O   0  0
   38.8250  -13.0650    0.0000 C   0  0
   38.8250  -12.2400    0.0000 C   0  0
   39.5390  -11.8280    0.0000 N   0  3
   39.9520  -12.5420    0.0000 C   0  0
   39.1270  -11.1130    0.0000 C   0  0
   40.2540  -11.4150    0.0000 C   0  0
   23.1060  -16.3650    0.0000 C   0  0
   23.8210  -16.7780    0.0000 C   0  0
   24.5350  -16.3650    0.0000 C   0  0
   25.2500  -16.7780    0.0000 C   0  0
   25.9640  -16.3650    0.0000 C   0  0
   26.6790  -16.7780    0.0000 C   0  0
   27.3930  -16.3650    0.0000 C   0  0
   28.1080  -16.7780    0.0000 C   0  0
   28.8220  -16.3650    0.0000 C   0  0
   29.5370  -16.7780    0.0000 C   0  0
   30.2510  -16.3650    0.0000 C   0  0
   30.9660  -16.7780    0.0000 C   0  0
   31.6800  -16.3650    0.0000 C   0  0
   32.3940  -16.7780    0.0000 C   0  0
   33.1090  -16.3650    0.0000 C   0  0
   33.8230  -16.7780    0.0000 C   0  0
   34.5380  -16.3650    0.0000 C   0  0
   35.2520  -16.7780    0.0000 C   0  0
   35.2520  -17.6020    0.0000 O   0  0
   41.6830  -15.5400    0.0000 C   0  0
   42.3970  -15.1280    0.0000 C   0  0
   42.3970  -14.3020    0.0000 C   0  0
   43.1120  -13.8900    0.0000 C   0  0
   43.1120  -13.0650    0.0000 C   0  0
   43.8260  -12.6520    0.0000 C   0  0
   44.5400  -13.0650    0.0000 C   0  0
   44.5400  -13.8900    0.0000 C   0  0
   45.2550  -14.3020    0.0000 C   0  0
   45.2550  -15.1280    0.0000 C   0  0
   44.5400  -15.5400    0.0000 C   0  0
   44.5400  -16.3650    0.0000 C   0  0
   43.8260  -16.7780    0.0000 C   0  0
   43.1120  -16.3650    0.0000 C   0  0
   42.3970  -16.7780    0.0000 C   0  0
   41.6830  -16.3650    0.0000 C   0  0
   40.9680  -16.7780    0.0000 C   0  0
   40.2540  -16.3650    0.0000 C   0  0
   39.5390  -16.7780    0.0000 C   0  0
   38.8250  -16.3650    0.0000 C   0  0
   38.8250  -15.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:3(8Z,11Z,14Z))
LMGP01010799

> <Source_Id>
HMDB08047
LMGP01010799

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14728

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   16.6360   -5.3400    0.0000 C   0  0
   15.9220   -4.9270    0.0000 C   0  0  1  0  0  0
   15.2070   -5.3400    0.0000 C   0  0
   17.3500   -4.9270    0.0000 O   0  0
   14.4930   -4.9270    0.0000 O   0  0
   15.9220   -4.1020    0.0000 O   0  0
   18.0650   -5.3400    0.0000 P   0  0
   18.4770   -4.6250    0.0000 O   0  0
   17.6520   -6.0540    0.0000 O   0  5
   18.7790   -5.7520    0.0000 O   0  0
   19.4940   -5.3400    0.0000 C   0  0
   20.2080   -5.7520    0.0000 C   0  0
   20.9230   -5.3400    0.0000 N   0  3
   21.3350   -6.0540    0.0000 C   0  0
   21.6370   -4.9270    0.0000 C   0  0
   20.5100   -4.6250    0.0000 C   0  0
    1.6320   -4.9270    0.0000 C   0  0
    2.3470   -5.3400    0.0000 C   0  0
    3.0610   -4.9270    0.0000 C   0  0
    3.7760   -5.3400    0.0000 C   0  0
    4.4900   -4.9270    0.0000 C   0  0
    5.2040   -5.3400    0.0000 C   0  0
    5.9190   -4.9270    0.0000 C   0  0
    6.6330   -5.3400    0.0000 C   0  0
    7.3480   -4.9270    0.0000 C   0  0
    8.0620   -5.3400    0.0000 C   0  0
    8.7770   -4.9270    0.0000 C   0  0
    9.4910   -5.3400    0.0000 C   0  0
   10.2060   -4.9270    0.0000 C   0  0
   10.9200   -5.3400    0.0000 C   0  0
   11.6350   -4.9270    0.0000 C   0  0
   12.3490   -5.3400    0.0000 C   0  0
   13.0640   -4.9270    0.0000 C   0  0
   13.7780   -5.3400    0.0000 C   0  0
   13.7780   -6.1650    0.0000 O   0  0
   16.6360   -0.3900    0.0000 C   0  0
   16.6360   -1.2150    0.0000 C   0  0
   15.9220   -1.6270    0.0000 C   0  0
   15.2070   -1.2150    0.0000 C   0  0
   14.4930   -1.6270    0.0000 C   0  0
   13.7780   -1.2150    0.0000 C   0  0
   13.7780   -0.3900    0.0000 C   0  0
   14.4930    0.0230    0.0000 C   0  0
   14.4930    0.8480    0.0000 C   0  0
   15.2070    1.2600    0.0000 C   0  0
   15.9220    0.8480    0.0000 C   0  0
   16.6360    1.2600    0.0000 C   0  0
   17.3500    0.8480    0.0000 C   0  0
   17.3500    0.0230    0.0000 C   0  0
   18.0650   -0.3900    0.0000 C   0  0
   18.0650   -1.2150    0.0000 C   0  0
   17.3500   -1.6270    0.0000 C   0  0
   17.3500   -2.4520    0.0000 C   0  0
   16.6360   -2.8650    0.0000 C   0  0
   16.6360   -3.6900    0.0000 C   0  0
   17.3500   -4.1020    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:4(5Z,8Z,11Z,14Z))
LMGP01010802

> <Source_Id>
HMDB08048
LMGP01010802

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14729

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   37.1210  -17.3640    0.0000 C   0  0
   37.1210  -18.1900    0.0000 C   0  0  1  0  0  0
   36.4070  -18.6020    0.0000 C   0  0
   37.8360  -16.9520    0.0000 O   0  0
   35.6920  -18.1900    0.0000 O   0  0
   37.8360  -18.6020    0.0000 O   0  0
   37.8360  -16.1270    0.0000 P   0  0
   37.0110  -16.1270    0.0000 O   0  0
   38.6610  -16.1270    0.0000 O   0  5
   37.8360  -15.3020    0.0000 O   0  0
   38.5500  -14.8900    0.0000 C   0  0
   38.5500  -14.0640    0.0000 C   0  0
   39.2650  -13.6520    0.0000 N   0  3
   39.6770  -14.3660    0.0000 C   0  0
   38.8520  -12.9380    0.0000 C   0  0
   39.9790  -13.2400    0.0000 C   0  0
   22.8320  -18.1900    0.0000 C   0  0
   23.5460  -18.6020    0.0000 C   0  0
   24.2610  -18.1900    0.0000 C   0  0
   24.9750  -18.6020    0.0000 C   0  0
   25.6900  -18.1900    0.0000 C   0  0
   26.4040  -18.6020    0.0000 C   0  0
   27.1190  -18.1900    0.0000 C   0  0
   27.8330  -18.6020    0.0000 C   0  0
   28.5480  -18.1900    0.0000 C   0  0
   29.2620  -18.6020    0.0000 C   0  0
   29.9760  -18.1900    0.0000 C   0  0
   30.6910  -18.6020    0.0000 C   0  0
   31.4050  -18.1900    0.0000 C   0  0
   32.1200  -18.6020    0.0000 C   0  0
   32.8340  -18.1900    0.0000 C   0  0
   33.5490  -18.6020    0.0000 C   0  0
   34.2630  -18.1900    0.0000 C   0  0
   34.9780  -18.6020    0.0000 C   0  0
   34.9780  -19.4270    0.0000 O   0  0
   40.6940  -16.1270    0.0000 C   0  0
   41.4080  -15.7140    0.0000 C   0  0
   41.4080  -14.8900    0.0000 C   0  0
   42.1220  -14.4770    0.0000 C   0  0
   42.8370  -14.8900    0.0000 C   0  0
   43.5510  -14.4770    0.0000 C   0  0
   44.2660  -14.8900    0.0000 C   0  0
   44.2660  -15.7140    0.0000 C   0  0
   44.9800  -16.1270    0.0000 C   0  0
   44.9800  -16.9520    0.0000 C   0  0
   44.2660  -17.3640    0.0000 C   0  0
   44.2660  -18.1900    0.0000 C   0  0
   43.5510  -18.6020    0.0000 C   0  0
   42.8370  -18.1900    0.0000 C   0  0
   42.1220  -18.6020    0.0000 C   0  0
   41.4080  -18.1900    0.0000 C   0  0
   40.6940  -18.6020    0.0000 C   0  0
   39.9790  -18.1900    0.0000 C   0  0
   39.2650  -18.6020    0.0000 C   0  0
   38.5500  -18.1900    0.0000 C   0  0
   38.5500  -17.3640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08049

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14730

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   16.7230   -7.3510    0.0000 C   0  0
   16.0090   -6.9390    0.0000 C   0  0  1  0  0  0
   15.2940   -7.3510    0.0000 C   0  0
   17.4380   -6.9390    0.0000 O   0  0
   14.5800   -6.9390    0.0000 O   0  0
   16.0090   -6.1140    0.0000 O   0  0
   18.1520   -7.3510    0.0000 P   0  0
   18.5650   -6.6370    0.0000 O   0  0
   17.7400   -8.0660    0.0000 O   0  5
   18.8670   -7.7640    0.0000 O   0  0
   19.5810   -7.3510    0.0000 C   0  0
   20.2960   -7.7640    0.0000 C   0  0
   21.0100   -7.3510    0.0000 N   0  3
   21.4230   -8.0660    0.0000 C   0  0
   21.7250   -6.9390    0.0000 C   0  0
   20.5980   -6.6370    0.0000 C   0  0
    1.7200   -6.9390    0.0000 C   0  0
    2.4340   -7.3510    0.0000 C   0  0
    3.1480   -6.9390    0.0000 C   0  0
    3.8630   -7.3510    0.0000 C   0  0
    4.5770   -6.9390    0.0000 C   0  0
    5.2920   -7.3510    0.0000 C   0  0
    6.0060   -6.9390    0.0000 C   0  0
    6.7210   -7.3510    0.0000 C   0  0
    7.4350   -6.9390    0.0000 C   0  0
    8.1500   -7.3510    0.0000 C   0  0
    8.8640   -6.9390    0.0000 C   0  0
    9.5790   -7.3510    0.0000 C   0  0
   10.2930   -6.9390    0.0000 C   0  0
   11.0080   -7.3510    0.0000 C   0  0
   11.7220   -6.9390    0.0000 C   0  0
   12.4360   -7.3510    0.0000 C   0  0
   13.1510   -6.9390    0.0000 C   0  0
   13.8660   -7.3510    0.0000 C   0  0
   13.8660   -8.1760    0.0000 O   0  0
   16.0090   -3.6390    0.0000 C   0  0
   16.0090   -4.4640    0.0000 C   0  0
   15.2940   -4.8760    0.0000 C   0  0
   14.5800   -4.4640    0.0000 C   0  0
   14.5800   -3.6390    0.0000 C   0  0
   13.8660   -3.2260    0.0000 C   0  0
   13.8660   -2.4010    0.0000 C   0  0
   14.5800   -1.9890    0.0000 C   0  0
   14.5800   -1.1640    0.0000 C   0  0
   15.2940   -0.7510    0.0000 C   0  0
   16.0090   -1.1640    0.0000 C   0  0
   16.7230   -0.7510    0.0000 C   0  0
   17.4380   -1.1640    0.0000 C   0  0
   17.4380   -1.9890    0.0000 C   0  0
   18.1520   -2.4010    0.0000 C   0  0
   18.1520   -3.2260    0.0000 C   0  0
   17.4380   -3.6390    0.0000 C   0  0
   17.4380   -4.4640    0.0000 C   0  0
   16.7230   -4.8760    0.0000 C   0  0
   16.7230   -5.7010    0.0000 C   0  0
   17.4380   -6.1140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z))
LMGP01010805

> <Source_Id>
HMDB08050
LMGP01010805

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14731

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   37.2810  -17.6190    0.0000 C   0  0
   37.2810  -18.4440    0.0000 C   0  0  1  0  0  0
   36.5660  -18.8560    0.0000 C   0  0
   37.9950  -17.2060    0.0000 O   0  0
   35.8520  -18.4440    0.0000 O   0  0
   37.9950  -18.8560    0.0000 O   0  0
   37.9950  -16.3810    0.0000 P   0  0
   37.1700  -16.3810    0.0000 O   0  0
   38.8200  -16.3810    0.0000 O   0  5
   37.9950  -15.5560    0.0000 O   0  0
   38.7100  -15.1440    0.0000 C   0  0
   38.7100  -14.3190    0.0000 C   0  0
   39.4240  -13.9060    0.0000 N   0  3
   39.8370  -14.6210    0.0000 C   0  0
   39.0120  -13.1920    0.0000 C   0  0
   40.1390  -13.4940    0.0000 C   0  0
   22.9910  -18.4440    0.0000 C   0  0
   23.7060  -18.8560    0.0000 C   0  0
   24.4200  -18.4440    0.0000 C   0  0
   25.1350  -18.8560    0.0000 C   0  0
   25.8490  -18.4440    0.0000 C   0  0
   26.5640  -18.8560    0.0000 C   0  0
   27.2780  -18.4440    0.0000 C   0  0
   27.9930  -18.8560    0.0000 C   0  0
   28.7070  -18.4440    0.0000 C   0  0
   29.4220  -18.8560    0.0000 C   0  0
   30.1360  -18.4440    0.0000 C   0  0
   30.8510  -18.8560    0.0000 C   0  0
   31.5650  -18.4440    0.0000 C   0  0
   32.2800  -18.8560    0.0000 C   0  0
   32.9940  -18.4440    0.0000 C   0  0
   33.7080  -18.8560    0.0000 C   0  0
   34.4230  -18.4440    0.0000 C   0  0
   35.1370  -18.8560    0.0000 C   0  0
   35.1370  -19.6810    0.0000 O   0  0
   53.7140  -18.8560    0.0000 C   0  0
   52.9990  -18.4440    0.0000 C   0  0
   52.2850  -18.8560    0.0000 C   0  0
   51.5700  -18.4440    0.0000 C   0  0
   50.8560  -18.8560    0.0000 C   0  0
   50.1410  -18.4440    0.0000 C   0  0
   49.4270  -18.8560    0.0000 C   0  0
   48.7120  -18.4440    0.0000 C   0  0
   47.9980  -18.8560    0.0000 C   0  0
   47.2840  -18.4440    0.0000 C   0  0
   46.5690  -18.8560    0.0000 C   0  0
   45.8540  -18.4440    0.0000 C   0  0
   45.1400  -18.8560    0.0000 C   0  0
   44.4260  -18.4440    0.0000 C   0  0
   43.7110  -18.8560    0.0000 C   0  0
   42.9970  -18.4440    0.0000 C   0  0
   42.2820  -18.8560    0.0000 C   0  0
   41.5680  -18.4440    0.0000 C   0  0
   40.8530  -18.8560    0.0000 C   0  0
   40.1390  -18.4440    0.0000 C   0  0
   39.4240  -18.8560    0.0000 C   0  0
   38.7100  -18.4440    0.0000 C   0  0
   38.7100  -17.6190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:0)
LMGP01010809

> <Source_Id>
HMDB08051
LMGP01010809

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14732

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   38.4960   -7.6240    0.0000 C   0  0
   38.4960   -6.7980    0.0000 C   0  0  1  0  0  0
   37.7820   -6.3860    0.0000 C   0  0
   37.7820   -8.0360    0.0000 O   0  0
   37.0680   -6.7980    0.0000 O   0  0
   39.2110   -6.3860    0.0000 O   0  0
   37.7820   -8.8610    0.0000 P   0  0
   38.6070   -8.8610    0.0000 O   0  0
   36.9570   -8.8610    0.0000 O   0  5
   37.7820   -9.6860    0.0000 O   0  0
   37.0680  -10.0980    0.0000 C   0  0
   37.0680  -10.9240    0.0000 C   0  0
   36.3530  -11.3360    0.0000 N   0  3
   35.9410  -10.6220    0.0000 C   0  0
   36.7660  -12.0500    0.0000 C   0  0
   35.6390  -11.7480    0.0000 C   0  0
   24.2070   -6.7980    0.0000 C   0  0
   24.9220   -6.3860    0.0000 C   0  0
   25.6360   -6.7980    0.0000 C   0  0
   26.3500   -6.3860    0.0000 C   0  0
   27.0650   -6.7980    0.0000 C   0  0
   27.7800   -6.3860    0.0000 C   0  0
   28.4940   -6.7980    0.0000 C   0  0
   29.2080   -6.3860    0.0000 C   0  0
   29.9230   -6.7980    0.0000 C   0  0
   30.6370   -6.3860    0.0000 C   0  0
   31.3520   -6.7980    0.0000 C   0  0
   32.0660   -6.3860    0.0000 C   0  0
   32.7810   -6.7980    0.0000 C   0  0
   33.4950   -6.3860    0.0000 C   0  0
   34.2100   -6.7980    0.0000 C   0  0
   34.9240   -6.3860    0.0000 C   0  0
   35.6390   -6.7980    0.0000 C   0  0
   36.3530   -6.3860    0.0000 C   0  0
   36.3530   -5.5610    0.0000 O   0  0
   46.3560   -1.4360    0.0000 C   0  0
   47.0700   -1.8480    0.0000 C   0  0
   47.0700   -2.6740    0.0000 C   0  0
   47.7850   -3.0860    0.0000 C   0  0
   47.7850   -3.9110    0.0000 C   0  0
   48.4990   -4.3240    0.0000 C   0  0
   48.4990   -5.1480    0.0000 C   0  0
   49.2140   -5.5610    0.0000 C   0  0
   49.2140   -6.3860    0.0000 C   0  0
   48.4990   -6.7980    0.0000 C   0  0
   47.7850   -6.3860    0.0000 C   0  0
   47.0700   -6.7980    0.0000 C   0  0
   46.3560   -6.3860    0.0000 C   0  0
   45.6410   -6.7980    0.0000 C   0  0
   44.9270   -6.3860    0.0000 C   0  0
   44.2120   -6.7980    0.0000 C   0  0
   43.4980   -6.3860    0.0000 C   0  0
   42.7830   -6.7980    0.0000 C   0  0
   42.0690   -6.3860    0.0000 C   0  0
   41.3540   -6.7980    0.0000 C   0  0
   40.6400   -6.3860    0.0000 C   0  0
   39.9260   -6.7980    0.0000 C   0  0
   39.9260   -7.6240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:1(13Z))
LMGP01010811

> <Source_Id>
HMDB08052
LMGP01010811

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14733

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   38.4600   -6.3700    0.0000 C   0  0
   38.4600   -5.5440    0.0000 C   0  0  1  0  0  0
   37.7460   -5.1320    0.0000 C   0  0
   37.7460   -6.7820    0.0000 O   0  0
   37.0310   -5.5440    0.0000 O   0  0
   39.1740   -5.1320    0.0000 O   0  0
   37.7460   -7.6070    0.0000 P   0  0
   38.5700   -7.6070    0.0000 O   0  0
   36.9200   -7.6070    0.0000 O   0  5
   37.7460   -8.4320    0.0000 O   0  0
   37.0310   -8.8440    0.0000 C   0  0
   37.0310   -9.6700    0.0000 C   0  0
   36.3160  -10.0820    0.0000 N   0  3
   35.9040   -9.3680    0.0000 C   0  0
   36.7290  -10.7960    0.0000 C   0  0
   35.6020  -10.4940    0.0000 C   0  0
   24.1700   -5.5440    0.0000 C   0  0
   24.8850   -5.1320    0.0000 C   0  0
   25.6000   -5.5440    0.0000 C   0  0
   26.3140   -5.1320    0.0000 C   0  0
   27.0280   -5.5440    0.0000 C   0  0
   27.7430   -5.1320    0.0000 C   0  0
   28.4570   -5.5440    0.0000 C   0  0
   29.1720   -5.1320    0.0000 C   0  0
   29.8860   -5.5440    0.0000 C   0  0
   30.6010   -5.1320    0.0000 C   0  0
   31.3150   -5.5440    0.0000 C   0  0
   32.0300   -5.1320    0.0000 C   0  0
   32.7440   -5.5440    0.0000 C   0  0
   33.4590   -5.1320    0.0000 C   0  0
   34.1730   -5.5440    0.0000 C   0  0
   34.8880   -5.1320    0.0000 C   0  0
   35.6020   -5.5440    0.0000 C   0  0
   36.3160   -5.1320    0.0000 C   0  0
   36.3160   -4.3070    0.0000 O   0  0
   46.3190   -2.6570    0.0000 C   0  0
   47.0340   -3.0700    0.0000 C   0  0
   47.7480   -2.6570    0.0000 C   0  0
   48.4620   -3.0700    0.0000 C   0  0
   49.1770   -2.6570    0.0000 C   0  0
   49.8920   -3.0700    0.0000 C   0  0
   49.8920   -3.8940    0.0000 C   0  0
   49.1770   -4.3070    0.0000 C   0  0
   49.1770   -5.1320    0.0000 C   0  0
   48.4620   -5.5440    0.0000 C   0  0
   47.7480   -5.1320    0.0000 C   0  0
   47.0340   -5.5440    0.0000 C   0  0
   46.3190   -5.1320    0.0000 C   0  0
   45.6050   -5.5440    0.0000 C   0  0
   44.8900   -5.1320    0.0000 C   0  0
   44.1760   -5.5440    0.0000 C   0  0
   43.4610   -5.1320    0.0000 C   0  0
   42.7470   -5.5440    0.0000 C   0  0
   42.0320   -5.1320    0.0000 C   0  0
   41.3180   -5.5440    0.0000 C   0  0
   40.6030   -5.1320    0.0000 C   0  0
   39.8890   -5.5440    0.0000 C   0  0
   39.8890   -6.3700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08053

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14734

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   37.1960   -7.7870    0.0000 C   0  0
   37.1960   -6.9620    0.0000 C   0  0  1  0  0  0
   36.4810   -6.5500    0.0000 C   0  0
   36.4810   -8.2000    0.0000 O   0  0
   35.7670   -6.9620    0.0000 O   0  0
   37.9100   -6.5500    0.0000 O   0  0
   36.4810   -9.0250    0.0000 P   0  0
   37.3060   -9.0250    0.0000 O   0  0
   35.6560   -9.0250    0.0000 O   0  5
   36.4810   -9.8500    0.0000 O   0  0
   35.7670  -10.2620    0.0000 C   0  0
   35.7670  -11.0870    0.0000 C   0  0
   35.0520  -11.5000    0.0000 N   0  3
   34.6400  -10.7850    0.0000 C   0  0
   35.4650  -12.2140    0.0000 C   0  0
   34.3380  -11.9120    0.0000 C   0  0
   22.9060   -6.9620    0.0000 C   0  0
   23.6210   -6.5500    0.0000 C   0  0
   24.3350   -6.9620    0.0000 C   0  0
   25.0500   -6.5500    0.0000 C   0  0
   25.7640   -6.9620    0.0000 C   0  0
   26.4790   -6.5500    0.0000 C   0  0
   27.1930   -6.9620    0.0000 C   0  0
   27.9080   -6.5500    0.0000 C   0  0
   28.6220   -6.9620    0.0000 C   0  0
   29.3370   -6.5500    0.0000 C   0  0
   30.0510   -6.9620    0.0000 C   0  0
   30.7660   -6.5500    0.0000 C   0  0
   31.4800   -6.9620    0.0000 C   0  0
   32.1940   -6.5500    0.0000 C   0  0
   32.9090   -6.9620    0.0000 C   0  0
   33.6230   -6.5500    0.0000 C   0  0
   34.3380   -6.9620    0.0000 C   0  0
   35.0520   -6.5500    0.0000 C   0  0
   35.0520   -5.7250    0.0000 O   0  0
   42.9120   -5.3120    0.0000 C   0  0
   42.1970   -5.7250    0.0000 C   0  0
   41.4830   -5.3120    0.0000 C   0  0
   41.4830   -4.4870    0.0000 C   0  0
   40.7680   -4.0750    0.0000 C   0  0
   40.7680   -3.2500    0.0000 C   0  0
   41.4830   -2.8370    0.0000 C   0  0
   42.1970   -3.2500    0.0000 C   0  0
   42.9120   -2.8370    0.0000 C   0  0
   43.6260   -3.2500    0.0000 C   0  0
   43.6260   -4.0750    0.0000 C   0  0
   44.3400   -4.4870    0.0000 C   0  0
   44.3400   -5.3120    0.0000 C   0  0
   43.6260   -5.7250    0.0000 C   0  0
   43.6260   -6.5500    0.0000 C   0  0
   42.9120   -6.9620    0.0000 C   0  0
   42.1970   -6.5500    0.0000 C   0  0
   41.4830   -6.9620    0.0000 C   0  0
   40.7680   -6.5500    0.0000 C   0  0
   40.0540   -6.9620    0.0000 C   0  0
   39.3390   -6.5500    0.0000 C   0  0
   38.6250   -6.9620    0.0000 C   0  0
   38.6250   -7.7870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:4(7Z,10Z,13Z,16Z))
LMGP01010813

> <Source_Id>
HMDB08054
LMGP01010813

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14735

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.3110   -7.1240    0.0000 C   0  0
   16.5970   -6.7120    0.0000 C   0  0  1  0  0  0
   15.8820   -7.1240    0.0000 C   0  0
   18.0260   -6.7120    0.0000 O   0  0
   15.1680   -6.7120    0.0000 O   0  0
   16.5970   -5.8870    0.0000 O   0  0
   18.7400   -7.1240    0.0000 P   0  0
   19.1530   -6.4100    0.0000 O   0  0
   18.3280   -7.8390    0.0000 O   0  5
   19.4550   -7.5370    0.0000 O   0  0
   20.1690   -7.1240    0.0000 C   0  0
   20.8840   -7.5370    0.0000 C   0  0
   21.5980   -7.1240    0.0000 N   0  3
   22.0110   -7.8390    0.0000 C   0  0
   22.3130   -6.7120    0.0000 C   0  0
   21.1860   -6.4100    0.0000 C   0  0
    2.3080   -6.7120    0.0000 C   0  0
    3.0220   -7.1240    0.0000 C   0  0
    3.7360   -6.7120    0.0000 C   0  0
    4.4510   -7.1240    0.0000 C   0  0
    5.1650   -6.7120    0.0000 C   0  0
    5.8800   -7.1240    0.0000 C   0  0
    6.5940   -6.7120    0.0000 C   0  0
    7.3090   -7.1240    0.0000 C   0  0
    8.0230   -6.7120    0.0000 C   0  0
    8.7380   -7.1240    0.0000 C   0  0
    9.4520   -6.7120    0.0000 C   0  0
   10.1670   -7.1240    0.0000 C   0  0
   10.8810   -6.7120    0.0000 C   0  0
   11.5960   -7.1240    0.0000 C   0  0
   12.3100   -6.7120    0.0000 C   0  0
   13.0250   -7.1240    0.0000 C   0  0
   13.7390   -6.7120    0.0000 C   0  0
   14.4540   -7.1240    0.0000 C   0  0
   14.4540   -7.9490    0.0000 O   0  0
   10.8810    1.5380    0.0000 C   0  0
   10.8810    0.7130    0.0000 C   0  0
   11.5960    0.3010    0.0000 C   0  0
   11.5960   -0.5240    0.0000 C   0  0
   12.3100   -0.9370    0.0000 C   0  0
   12.3100   -1.7620    0.0000 C   0  0
   11.5960   -2.1740    0.0000 C   0  0
   10.8810   -1.7620    0.0000 C   0  0
   10.1670   -2.1740    0.0000 C   0  0
   10.1670   -2.9990    0.0000 C   0  0
   10.8810   -3.4120    0.0000 C   0  0
   10.8810   -4.2370    0.0000 C   0  0
   11.5960   -4.6490    0.0000 C   0  0
   12.3100   -4.2370    0.0000 C   0  0
   12.3100   -3.4120    0.0000 C   0  0
   13.0250   -2.9990    0.0000 C   0  0
   13.7390   -3.4120    0.0000 C   0  0
   14.4540   -2.9990    0.0000 C   0  0
   15.1680   -3.4120    0.0000 C   0  0
   15.1680   -4.2370    0.0000 C   0  0
   15.8820   -4.6490    0.0000 C   0  0
   15.8820   -5.4740    0.0000 C   0  0
   15.1680   -5.8870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z))
LMGP01010816

> <Source_Id>
HMDB08055
LMGP01010816

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14736

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   37.1220   -6.6420    0.0000 C   0  0
   37.1220   -5.8170    0.0000 C   0  0  1  0  0  0
   36.4070   -5.4050    0.0000 C   0  0
   36.4070   -7.0550    0.0000 O   0  0
   35.6930   -5.8170    0.0000 O   0  0
   37.8360   -5.4050    0.0000 O   0  0
   36.4070   -7.8800    0.0000 P   0  0
   37.2320   -7.8800    0.0000 O   0  0
   35.5820   -7.8800    0.0000 O   0  5
   36.4070   -8.7050    0.0000 O   0  0
   35.6930   -9.1170    0.0000 C   0  0
   35.6930   -9.9420    0.0000 C   0  0
   34.9780  -10.3550    0.0000 N   0  3
   34.5660   -9.6400    0.0000 C   0  0
   35.3910  -11.0690    0.0000 C   0  0
   34.2640  -10.7670    0.0000 C   0  0
   22.8320   -5.8170    0.0000 C   0  0
   23.5470   -5.4050    0.0000 C   0  0
   24.2610   -5.8170    0.0000 C   0  0
   24.9760   -5.4050    0.0000 C   0  0
   25.6900   -5.8170    0.0000 C   0  0
   26.4040   -5.4050    0.0000 C   0  0
   27.1190   -5.8170    0.0000 C   0  0
   27.8330   -5.4050    0.0000 C   0  0
   28.5480   -5.8170    0.0000 C   0  0
   29.2620   -5.4050    0.0000 C   0  0
   29.9770   -5.8170    0.0000 C   0  0
   30.6910   -5.4050    0.0000 C   0  0
   31.4060   -5.8170    0.0000 C   0  0
   32.1200   -5.4050    0.0000 C   0  0
   32.8350   -5.8170    0.0000 C   0  0
   33.5490   -5.4050    0.0000 C   0  0
   34.2640   -5.8170    0.0000 C   0  0
   34.9780   -5.4050    0.0000 C   0  0
   34.9780   -4.5800    0.0000 O   0  0
   41.4080   -4.1670    0.0000 C   0  0
   40.6940   -4.5800    0.0000 C   0  0
   39.9790   -4.1670    0.0000 C   0  0
   39.9790   -3.3420    0.0000 C   0  0
   40.6940   -2.9300    0.0000 C   0  0
   40.6940   -2.1050    0.0000 C   0  0
   41.4080   -1.6920    0.0000 C   0  0
   42.1230   -2.1050    0.0000 C   0  0
   42.8370   -1.6920    0.0000 C   0  0
   43.5520   -2.1050    0.0000 C   0  0
   43.5520   -2.9300    0.0000 C   0  0
   44.2660   -3.3420    0.0000 C   0  0
   44.2660   -4.1670    0.0000 C   0  0
   43.5520   -4.5800    0.0000 C   0  0
   43.5520   -5.4050    0.0000 C   0  0
   42.8370   -5.8170    0.0000 C   0  0
   42.1230   -5.4050    0.0000 C   0  0
   41.4080   -5.8170    0.0000 C   0  0
   40.6940   -5.4050    0.0000 C   0  0
   39.9790   -5.8170    0.0000 C   0  0
   39.2650   -5.4050    0.0000 C   0  0
   38.5500   -5.8170    0.0000 C   0  0
   38.5500   -6.6420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:5(7Z,10Z,13Z,16Z,19Z))
LMGP01010818

> <Source_Id>
HMDB08056
LMGP01010818

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14737

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.0740   -9.3100    0.0000 C   0  0
   16.3590   -8.8980    0.0000 C   0  0  1  0  0  0
   15.6450   -9.3100    0.0000 C   0  0
   17.7880   -8.8980    0.0000 O   0  0
   14.9300   -8.8980    0.0000 O   0  0
   16.3590   -8.0730    0.0000 O   0  0
   18.5020   -9.3100    0.0000 P   0  0
   18.9150   -8.5960    0.0000 O   0  0
   18.0900  -10.0250    0.0000 O   0  5
   19.2170   -9.7230    0.0000 O   0  0
   19.9310   -9.3100    0.0000 C   0  0
   20.6460   -9.7230    0.0000 C   0  0
   21.3600   -9.3100    0.0000 N   0  3
   21.7730  -10.0250    0.0000 C   0  0
   22.0750   -8.8980    0.0000 C   0  0
   20.9480   -8.5960    0.0000 C   0  0
    2.0700   -8.8980    0.0000 C   0  0
    2.7840   -9.3100    0.0000 C   0  0
    3.4990   -8.8980    0.0000 C   0  0
    4.2130   -9.3100    0.0000 C   0  0
    4.9280   -8.8980    0.0000 C   0  0
    5.6420   -9.3100    0.0000 C   0  0
    6.3560   -8.8980    0.0000 C   0  0
    7.0710   -9.3100    0.0000 C   0  0
    7.7850   -8.8980    0.0000 C   0  0
    8.5000   -9.3100    0.0000 C   0  0
    9.2140   -8.8980    0.0000 C   0  0
    9.9290   -9.3100    0.0000 C   0  0
   10.6430   -8.8980    0.0000 C   0  0
   11.3580   -9.3100    0.0000 C   0  0
   12.0720   -8.8980    0.0000 C   0  0
   12.7870   -9.3100    0.0000 C   0  0
   13.5010   -8.8980    0.0000 C   0  0
   14.2160   -9.3100    0.0000 C   0  0
   14.2160  -10.1350    0.0000 O   0  0
   12.0720   -0.6480    0.0000 C   0  0
   12.0720   -1.4730    0.0000 C   0  0
   12.7870   -1.8850    0.0000 C   0  0
   12.7870   -2.7100    0.0000 C   0  0
   12.0720   -3.1230    0.0000 C   0  0
   12.0720   -3.9480    0.0000 C   0  0
   11.3580   -4.3600    0.0000 C   0  0
   10.6430   -3.9480    0.0000 C   0  0
    9.9290   -4.3600    0.0000 C   0  0
    9.9290   -5.1850    0.0000 C   0  0
   10.6430   -5.5980    0.0000 C   0  0
   10.6430   -6.4230    0.0000 C   0  0
   11.3580   -6.8350    0.0000 C   0  0
   12.0720   -6.4230    0.0000 C   0  0
   12.0720   -5.5980    0.0000 C   0  0
   12.7870   -5.1850    0.0000 C   0  0
   13.5010   -5.5980    0.0000 C   0  0
   14.2160   -5.1850    0.0000 C   0  0
   14.9300   -5.5980    0.0000 C   0  0
   14.9300   -6.4230    0.0000 C   0  0
   15.6450   -6.8350    0.0000 C   0  0
   15.6450   -7.6600    0.0000 C   0  0
   14.9300   -8.0730    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010821

> <Source_Id>
HMDB08057
LMGP01010821

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14738

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   38.7940  -16.8710    0.0000 C   0  0
   38.7940  -17.6960    0.0000 C   0  0  1  0  0  0
   38.0790  -18.1080    0.0000 C   0  0
   39.5080  -16.4580    0.0000 O   0  0
   37.3650  -17.6960    0.0000 O   0  0
   39.5080  -18.1080    0.0000 O   0  0
   39.5080  -15.6330    0.0000 P   0  0
   38.6830  -15.6330    0.0000 O   0  0
   40.3330  -15.6330    0.0000 O   0  5
   39.5080  -14.8080    0.0000 O   0  0
   40.2220  -14.3960    0.0000 C   0  0
   40.2220  -13.5710    0.0000 C   0  0
   40.9370  -13.1580    0.0000 N   0  3
   41.3500  -13.8730    0.0000 C   0  0
   40.5240  -12.4440    0.0000 C   0  0
   41.6520  -12.7460    0.0000 C   0  0
   24.5040  -17.6960    0.0000 C   0  0
   25.2190  -18.1080    0.0000 C   0  0
   25.9330  -17.6960    0.0000 C   0  0
   26.6480  -18.1080    0.0000 C   0  0
   27.3620  -17.6960    0.0000 C   0  0
   28.0760  -18.1080    0.0000 C   0  0
   28.7910  -17.6960    0.0000 C   0  0
   29.5060  -18.1080    0.0000 C   0  0
   30.2200  -17.6960    0.0000 C   0  0
   30.9340  -18.1080    0.0000 C   0  0
   31.6490  -17.6960    0.0000 C   0  0
   32.3630  -18.1080    0.0000 C   0  0
   33.0780  -17.6960    0.0000 C   0  0
   33.7920  -18.1080    0.0000 C   0  0
   34.5070  -17.6960    0.0000 C   0  0
   35.2210  -18.1080    0.0000 C   0  0
   35.9360  -17.6960    0.0000 C   0  0
   36.6500  -18.1080    0.0000 C   0  0
   36.6500  -18.9330    0.0000 O   0  0
   56.6550  -18.1080    0.0000 C   0  0
   55.9410  -17.6960    0.0000 C   0  0
   55.2260  -18.1080    0.0000 C   0  0
   54.5120  -17.6960    0.0000 C   0  0
   53.7980  -18.1080    0.0000 C   0  0
   53.0830  -17.6960    0.0000 C   0  0
   52.3690  -18.1080    0.0000 C   0  0
   51.6540  -17.6960    0.0000 C   0  0
   50.9400  -18.1080    0.0000 C   0  0
   50.2250  -17.6960    0.0000 C   0  0
   49.5110  -18.1080    0.0000 C   0  0
   48.7960  -17.6960    0.0000 C   0  0
   48.0820  -18.1080    0.0000 C   0  0
   47.3670  -17.6960    0.0000 C   0  0
   46.6530  -18.1080    0.0000 C   0  0
   45.9380  -17.6960    0.0000 C   0  0
   45.2240  -18.1080    0.0000 C   0  0
   44.5090  -17.6960    0.0000 C   0  0
   43.7950  -18.1080    0.0000 C   0  0
   43.0800  -17.6960    0.0000 C   0  0
   42.3660  -18.1080    0.0000 C   0  0
   41.6520  -17.6960    0.0000 C   0  0
   40.9370  -18.1080    0.0000 C   0  0
   40.2220  -17.6960    0.0000 C   0  0
   40.2220  -16.8710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/24:0)
LMGP01010825

> <Source_Id>
HMDB08058
LMGP01010825

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14739

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   38.3600   -6.6180    0.0000 C   0  0
   38.3600   -5.7940    0.0000 C   0  0  1  0  0  0
   37.6460   -5.3810    0.0000 C   0  0
   37.6460   -7.0310    0.0000 O   0  0
   36.9310   -5.7940    0.0000 O   0  0
   39.0740   -5.3810    0.0000 O   0  0
   37.6460   -7.8560    0.0000 P   0  0
   38.4700   -7.8560    0.0000 O   0  0
   36.8200   -7.8560    0.0000 O   0  5
   37.6460   -8.6810    0.0000 O   0  0
   36.9310   -9.0940    0.0000 C   0  0
   36.9310   -9.9180    0.0000 C   0  0
   36.2160  -10.3310    0.0000 N   0  3
   35.8040   -9.6160    0.0000 C   0  0
   36.6290  -11.0460    0.0000 C   0  0
   35.5020  -10.7440    0.0000 C   0  0
   24.0700   -5.7940    0.0000 C   0  0
   24.7850   -5.3810    0.0000 C   0  0
   25.5000   -5.7940    0.0000 C   0  0
   26.2140   -5.3810    0.0000 C   0  0
   26.9280   -5.7940    0.0000 C   0  0
   27.6430   -5.3810    0.0000 C   0  0
   28.3570   -5.7940    0.0000 C   0  0
   29.0720   -5.3810    0.0000 C   0  0
   29.7860   -5.7940    0.0000 C   0  0
   30.5010   -5.3810    0.0000 C   0  0
   31.2150   -5.7940    0.0000 C   0  0
   31.9300   -5.3810    0.0000 C   0  0
   32.6440   -5.7940    0.0000 C   0  0
   33.3590   -5.3810    0.0000 C   0  0
   34.0730   -5.7940    0.0000 C   0  0
   34.7880   -5.3810    0.0000 C   0  0
   35.5020   -5.7940    0.0000 C   0  0
   36.2160   -5.3810    0.0000 C   0  0
   36.2160   -4.5560    0.0000 O   0  0
   47.6480   -0.4310    0.0000 C   0  0
   48.3620   -0.8440    0.0000 C   0  0
   48.3620   -1.6680    0.0000 C   0  0
   49.0770   -2.0810    0.0000 C   0  0
   49.0770   -2.9060    0.0000 C   0  0
   49.7920   -3.3180    0.0000 C   0  0
   49.7920   -4.1440    0.0000 C   0  0
   50.5060   -4.5560    0.0000 C   0  0
   50.5060   -5.3810    0.0000 C   0  0
   49.7920   -5.7940    0.0000 C   0  0
   49.0770   -5.3810    0.0000 C   0  0
   48.3620   -5.7940    0.0000 C   0  0
   47.6480   -5.3810    0.0000 C   0  0
   46.9340   -5.7940    0.0000 C   0  0
   46.2190   -5.3810    0.0000 C   0  0
   45.5050   -5.7940    0.0000 C   0  0
   44.7900   -5.3810    0.0000 C   0  0
   44.0760   -5.7940    0.0000 C   0  0
   43.3610   -5.3810    0.0000 C   0  0
   42.6470   -5.7940    0.0000 C   0  0
   41.9320   -5.3810    0.0000 C   0  0
   41.2180   -5.7940    0.0000 C   0  0
   40.5030   -5.3810    0.0000 C   0  0
   39.7890   -5.7940    0.0000 C   0  0
   39.7890   -6.6180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/24:1(15Z))
LMGP01010826

> <Source_Id>
HMDB08059
LMGP01010826

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14740

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   15.4380   -5.5220    0.0000 C   0  0
   14.7230   -5.1090    0.0000 C   0  0
   14.0090   -5.5220    0.0000 C   0  0
   16.1520   -5.1090    0.0000 O   0  0
   13.2940   -5.1090    0.0000 O   0  0
   14.7230   -4.2840    0.0000 O   0  0
   16.8670   -5.5220    0.0000 P   0  0
   17.2790   -4.8070    0.0000 O   0  0
   16.4540   -6.2360    0.0000 O   0  5
   17.5810   -5.9340    0.0000 O   0  0
   18.2960   -5.5220    0.0000 C   0  0
   19.0100   -5.9340    0.0000 C   0  0
   19.7250   -5.5220    0.0000 N   0  3
   20.1370   -6.2360    0.0000 C   0  0
   20.4390   -5.1090    0.0000 C   0  0
   19.3120   -4.8070    0.0000 C   0  0
    0.4340   -5.1090    0.0000 C   0  0
    1.1480   -5.5220    0.0000 C   0  0
    1.8630   -5.1090    0.0000 C   0  0
    2.5770   -5.5220    0.0000 C   0  0
    3.2920   -5.1090    0.0000 C   0  0
    4.0060   -5.5220    0.0000 C   0  0
    4.7210   -5.1090    0.0000 C   0  0
    5.4350   -5.5220    0.0000 C   0  0
    6.1500   -5.1090    0.0000 C   0  0
    6.8640   -5.5220    0.0000 C   0  0
    7.5790   -5.1090    0.0000 C   0  0
    8.2930   -5.5220    0.0000 C   0  0
    9.0080   -5.1090    0.0000 C   0  0
    9.7220   -5.5220    0.0000 C   0  0
   10.4360   -5.1090    0.0000 C   0  0
   11.1510   -5.5220    0.0000 C   0  0
   11.8650   -5.1090    0.0000 C   0  0
   12.5800   -5.5220    0.0000 C   0  0
   12.5800   -6.3460    0.0000 O   0  0
   14.0090   -3.8720    0.0000 C   0  0
   14.0090   -3.0460    0.0000 C   0  0
   14.7230   -2.6340    0.0000 C   0  0
   15.4380   -3.0460    0.0000 C   0  0
   16.1520   -2.6340    0.0000 C   0  0
   16.8670   -3.0460    0.0000 C   0  0
   17.5810   -2.6340    0.0000 C   0  0
   18.2960   -3.0460    0.0000 C   0  0
   19.0100   -2.6340    0.0000 C   0  0
   19.7250   -3.0460    0.0000 C   0  0
   20.4390   -2.6340    0.0000 C   0  0
   21.1540   -3.0460    0.0000 C   0  0
   21.8680   -2.6340    0.0000 C   0  0
   22.5820   -3.0460    0.0000 C   0  0
   23.2970   -2.6340    0.0000 C   0  0
   24.0110   -3.0460    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/dm16:0)

> <Source_Id>
HMDB08060

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
14741

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   15.6100   -6.1940    0.0000 C   0  0
   14.8960   -5.7820    0.0000 C   0  0
   14.1810   -6.1940    0.0000 C   0  0
   16.3250   -5.7820    0.0000 O   0  0
   13.4670   -5.7820    0.0000 O   0  0
   14.8960   -4.9570    0.0000 O   0  0
   17.0390   -6.1940    0.0000 P   0  0
   17.4520   -5.4800    0.0000 O   0  0
   16.6270   -6.9090    0.0000 O   0  5
   17.7540   -6.6070    0.0000 O   0  0
   18.4680   -6.1940    0.0000 C   0  0
   19.1830   -6.6070    0.0000 C   0  0
   19.8970   -6.1940    0.0000 N   0  3
   20.3100   -6.9090    0.0000 C   0  0
   20.6120   -5.7820    0.0000 C   0  0
   19.4850   -5.4800    0.0000 C   0  0
    0.6060   -5.7820    0.0000 C   0  0
    1.3210   -6.1940    0.0000 C   0  0
    2.0350   -5.7820    0.0000 C   0  0
    2.7500   -6.1940    0.0000 C   0  0
    3.4640   -5.7820    0.0000 C   0  0
    4.1790   -6.1940    0.0000 C   0  0
    4.8930   -5.7820    0.0000 C   0  0
    5.6080   -6.1940    0.0000 C   0  0
    6.3220   -5.7820    0.0000 C   0  0
    7.0370   -6.1940    0.0000 C   0  0
    7.7510   -5.7820    0.0000 C   0  0
    8.4660   -6.1940    0.0000 C   0  0
    9.1800   -5.7820    0.0000 C   0  0
    9.8950   -6.1940    0.0000 C   0  0
   10.6090   -5.7820    0.0000 C   0  0
   11.3240   -6.1940    0.0000 C   0  0
   12.0380   -5.7820    0.0000 C   0  0
   12.7520   -6.1940    0.0000 C   0  0
   12.7520   -7.0200    0.0000 O   0  0
   14.1810   -4.5440    0.0000 C   0  0
   14.1810   -3.7200    0.0000 C   0  0
   14.8960   -3.3070    0.0000 C   0  0
   15.6100   -3.7200    0.0000 C   0  0
   16.3250   -3.3070    0.0000 C   0  0
   17.0390   -3.7200    0.0000 C   0  0
   17.7540   -3.3070    0.0000 C   0  0
   18.4680   -3.7200    0.0000 C   0  0
   19.1830   -3.3070    0.0000 C   0  0
   19.8970   -3.7200    0.0000 C   0  0
   20.6120   -3.3070    0.0000 C   0  0
   21.3260   -3.7200    0.0000 C   0  0
   22.0410   -3.3070    0.0000 C   0  0
   22.7550   -3.7200    0.0000 C   0  0
   23.4700   -3.3070    0.0000 C   0  0
   24.1840   -3.7200    0.0000 C   0  0
   24.8980   -3.3070    0.0000 C   0  0
   25.6130   -3.7200    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/dm18:0)

> <Source_Id>
HMDB08061

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
14742

> <Molecular_Formula>
C44H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.629841

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.0030   -6.4000    0.0000 C   0  0
   15.2880   -5.9870    0.0000 C   0  0
   14.5740   -6.4000    0.0000 C   0  0
   16.7170   -5.9870    0.0000 O   0  0
   13.8590   -5.9870    0.0000 O   0  0
   15.2880   -5.1620    0.0000 O   0  0
   17.4310   -6.4000    0.0000 P   0  0
   17.8440   -5.6850    0.0000 O   0  0
   17.0190   -7.1140    0.0000 O   0  5
   18.1460   -6.8120    0.0000 O   0  0
   18.8600   -6.4000    0.0000 C   0  0
   19.5750   -6.8120    0.0000 C   0  0
   20.2890   -6.4000    0.0000 N   0  3
   20.7020   -7.1140    0.0000 C   0  0
   21.0040   -5.9870    0.0000 C   0  0
   19.8770   -5.6850    0.0000 C   0  0
    0.9990   -5.9870    0.0000 C   0  0
    1.7130   -6.4000    0.0000 C   0  0
    2.4280   -5.9870    0.0000 C   0  0
    3.1420   -6.4000    0.0000 C   0  0
    3.8560   -5.9870    0.0000 C   0  0
    4.5710   -6.4000    0.0000 C   0  0
    5.2850   -5.9870    0.0000 C   0  0
    6.0000   -6.4000    0.0000 C   0  0
    6.7140   -5.9870    0.0000 C   0  0
    7.4290   -6.4000    0.0000 C   0  0
    8.1430   -5.9870    0.0000 C   0  0
    8.8580   -6.4000    0.0000 C   0  0
    9.5720   -5.9870    0.0000 C   0  0
   10.2870   -6.4000    0.0000 C   0  0
   11.0010   -5.9870    0.0000 C   0  0
   11.7160   -6.4000    0.0000 C   0  0
   12.4300   -5.9870    0.0000 C   0  0
   13.1450   -6.4000    0.0000 C   0  0
   13.1450   -7.2240    0.0000 O   0  0
   14.5740   -4.7500    0.0000 C   0  0
   14.5740   -3.9240    0.0000 C   0  0
   15.2880   -3.5120    0.0000 C   0  0
   15.2880   -2.6870    0.0000 C   0  0
   16.0030   -2.2740    0.0000 C   0  0
   16.0030   -1.4500    0.0000 C   0  0
   16.7170   -1.0370    0.0000 C   0  0
   16.7170   -0.2120    0.0000 C   0  0
   17.4310    0.2000    0.0000 C   0  0
   17.4310    1.0260    0.0000 C   0  0
   18.1460    1.4380    0.0000 C   0  0
   18.8600    1.0260    0.0000 C   0  0
   18.8600    0.2000    0.0000 C   0  0
   18.1460   -0.2120    0.0000 C   0  0
   18.1460   -1.0370    0.0000 C   0  0
   17.4310   -1.4500    0.0000 C   0  0
   17.4310   -2.2740    0.0000 C   0  0
   16.7170   -2.6870    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/dm18:1(11Z))

> <Source_Id>
HMDB08062

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14743

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.7910   -5.0590    0.0000 C   0  0
   16.0760   -4.6470    0.0000 C   0  0
   15.3620   -5.0590    0.0000 C   0  0
   17.5050   -4.6470    0.0000 O   0  0
   14.6480   -4.6470    0.0000 O   0  0
   16.0760   -3.8220    0.0000 O   0  0
   18.2200   -5.0590    0.0000 P   0  0
   18.6320   -4.3450    0.0000 O   0  0
   17.8070   -5.7740    0.0000 O   0  5
   18.9340   -5.4720    0.0000 O   0  0
   19.6490   -5.0590    0.0000 C   0  0
   20.3630   -5.4720    0.0000 C   0  0
   21.0780   -5.0590    0.0000 N   0  3
   21.4900   -5.7740    0.0000 C   0  0
   21.7920   -4.6470    0.0000 C   0  0
   20.6650   -4.3450    0.0000 C   0  0
    1.7870   -4.6470    0.0000 C   0  0
    2.5020   -5.0590    0.0000 C   0  0
    3.2160   -4.6470    0.0000 C   0  0
    3.9300   -5.0590    0.0000 C   0  0
    4.6450   -4.6470    0.0000 C   0  0
    5.3590   -5.0590    0.0000 C   0  0
    6.0740   -4.6470    0.0000 C   0  0
    6.7880   -5.0590    0.0000 C   0  0
    7.5030   -4.6470    0.0000 C   0  0
    8.2170   -5.0590    0.0000 C   0  0
    8.9320   -4.6470    0.0000 C   0  0
    9.6460   -5.0590    0.0000 C   0  0
   10.3610   -4.6470    0.0000 C   0  0
   11.0750   -5.0590    0.0000 C   0  0
   11.7900   -4.6470    0.0000 C   0  0
   12.5040   -5.0590    0.0000 C   0  0
   13.2190   -4.6470    0.0000 C   0  0
   13.9330   -5.0590    0.0000 C   0  0
   13.9330   -5.8840    0.0000 O   0  0
   15.3620   -3.4090    0.0000 C   0  0
   15.3620   -2.5840    0.0000 C   0  0
   16.0760   -2.1720    0.0000 C   0  0
   16.0760   -1.3470    0.0000 C   0  0
   16.7910   -0.9340    0.0000 C   0  0
   16.7910   -0.1090    0.0000 C   0  0
   17.5050    0.3030    0.0000 C   0  0
   17.5050    1.1280    0.0000 C   0  0
   18.2200    1.5410    0.0000 C   0  0
   18.9340    1.1280    0.0000 C   0  0
   18.9340    0.3030    0.0000 C   0  0
   18.2200   -0.1090    0.0000 C   0  0
   18.2200   -0.9340    0.0000 C   0  0
   17.5050   -1.3470    0.0000 C   0  0
   17.5050   -2.1720    0.0000 C   0  0
   16.7910   -2.5840    0.0000 C   0  0
   16.7910   -3.4090    0.0000 C   0  0
   17.5050   -3.8220    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:0/dm18:1(9Z))

> <Source_Id>
HMDB08063

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
14744

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.7960  -12.0290    0.0000 C   0  0
   28.7960  -12.8540    0.0000 C   0  0  1  0  0  0
   28.0820  -13.2660    0.0000 C   0  0
   29.5110  -11.6160    0.0000 O   0  0
   27.3670  -12.8540    0.0000 O   0  0
   29.5110  -13.2660    0.0000 O   0  0
   29.5110  -10.7910    0.0000 P   0  0
   28.6860  -10.7910    0.0000 O   0  0
   30.3360  -10.7910    0.0000 O   0  5
   29.5110   -9.9660    0.0000 O   0  0
   30.2250   -9.5540    0.0000 C   0  0
   30.2250   -8.7290    0.0000 C   0  0
   30.9400   -8.3160    0.0000 N   0  3
   31.3520   -9.0300    0.0000 C   0  0
   30.5270   -7.6020    0.0000 C   0  0
   31.6540   -7.9040    0.0000 C   0  0
   23.7950  -14.0910    0.0000 C   0  0
   23.0800  -14.5040    0.0000 C   0  0
   22.3660  -14.0910    0.0000 C   0  0
   21.6520  -14.5040    0.0000 C   0  0
   20.9370  -14.0910    0.0000 C   0  0
   20.2220  -14.5040    0.0000 C   0  0
   19.5080  -14.0910    0.0000 C   0  0
   19.5080  -13.2660    0.0000 C   0  0
   20.2220  -12.8540    0.0000 C   0  0
   20.9370  -13.2660    0.0000 C   0  0
   21.6520  -12.8540    0.0000 C   0  0
   22.3660  -13.2660    0.0000 C   0  0
   23.0800  -12.8540    0.0000 C   0  0
   23.7950  -13.2660    0.0000 C   0  0
   24.5090  -12.8540    0.0000 C   0  0
   25.2240  -13.2660    0.0000 C   0  0
   25.9380  -12.8540    0.0000 C   0  0
   26.6530  -13.2660    0.0000 C   0  0
   26.6530  -14.0910    0.0000 O   0  0
   39.5130  -13.2660    0.0000 C   0  0
   38.7990  -12.8540    0.0000 C   0  0
   38.0840  -13.2660    0.0000 C   0  0
   37.3700  -12.8540    0.0000 C   0  0
   36.6550  -13.2660    0.0000 C   0  0
   35.9410  -12.8540    0.0000 C   0  0
   35.2260  -13.2660    0.0000 C   0  0
   34.5120  -12.8540    0.0000 C   0  0
   33.7980  -13.2660    0.0000 C   0  0
   33.0830  -12.8540    0.0000 C   0  0
   32.3680  -13.2660    0.0000 C   0  0
   31.6540  -12.8540    0.0000 C   0  0
   30.9400  -13.2660    0.0000 C   0  0
   30.2250  -12.8540    0.0000 C   0  0
   30.2250  -12.0290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/14:0)

> <Source_Id>
HMDB08064

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14745

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.8500   -8.6850    0.0000 C   0  0
   27.8500   -7.8600    0.0000 C   0  0  1  0  0  0
   27.1360   -7.4470    0.0000 C   0  0
   27.1360   -9.0970    0.0000 O   0  0
   26.4210   -7.8600    0.0000 O   0  0
   28.5650   -7.4470    0.0000 O   0  0
   27.1360   -9.9220    0.0000 P   0  0
   27.9610   -9.9220    0.0000 O   0  0
   26.3110   -9.9220    0.0000 O   0  5
   27.1360  -10.7470    0.0000 O   0  0
   26.4210  -11.1600    0.0000 C   0  0
   26.4210  -11.9850    0.0000 C   0  0
   25.7070  -12.3970    0.0000 N   0  3
   25.2940  -11.6830    0.0000 C   0  0
   26.1190  -13.1120    0.0000 C   0  0
   24.9920  -12.8100    0.0000 C   0  0
   19.9910  -11.5720    0.0000 C   0  0
   19.2770  -11.1600    0.0000 C   0  0
   19.2770  -10.3350    0.0000 C   0  0
   18.5620   -9.9220    0.0000 C   0  0
   18.5620   -9.0970    0.0000 C   0  0
   17.8480   -8.6850    0.0000 C   0  0
   17.8480   -7.8600    0.0000 C   0  0
   18.5620   -7.4470    0.0000 C   0  0
   19.2770   -7.8600    0.0000 C   0  0
   19.9910   -7.4470    0.0000 C   0  0
   20.7060   -7.8600    0.0000 C   0  0
   21.4200   -7.4470    0.0000 C   0  0
   22.1340   -7.8600    0.0000 C   0  0
   22.8490   -7.4470    0.0000 C   0  0
   23.5630   -7.8600    0.0000 C   0  0
   24.2780   -7.4470    0.0000 C   0  0
   24.9920   -7.8600    0.0000 C   0  0
   25.7070   -7.4470    0.0000 C   0  0
   25.7070   -6.6220    0.0000 O   0  0
   34.2800   -4.9720    0.0000 C   0  0
   34.9950   -5.3850    0.0000 C   0  0
   34.9950   -6.2100    0.0000 C   0  0
   35.7090   -6.6220    0.0000 C   0  0
   35.7090   -7.4470    0.0000 C   0  0
   34.9950   -7.8600    0.0000 C   0  0
   34.2800   -7.4470    0.0000 C   0  0
   33.5660   -7.8600    0.0000 C   0  0
   32.8520   -7.4470    0.0000 C   0  0
   32.1370   -7.8600    0.0000 C   0  0
   31.4230   -7.4470    0.0000 C   0  0
   30.7080   -7.8600    0.0000 C   0  0
   29.9940   -7.4470    0.0000 C   0  0
   29.2790   -7.8600    0.0000 C   0  0
   29.2790   -8.6850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/14:1(9Z))

> <Source_Id>
HMDB08065

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14746

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   26.5660   -8.7350    0.0000 C   0  0
   26.5660   -7.9100    0.0000 C   0  0  1  0  0  0
   25.8520   -7.4980    0.0000 C   0  0
   25.8520   -9.1480    0.0000 O   0  0
   25.1370   -7.9100    0.0000 O   0  0
   27.2810   -7.4980    0.0000 O   0  0
   25.8520   -9.9730    0.0000 P   0  0
   26.6770   -9.9730    0.0000 O   0  0
   25.0270   -9.9730    0.0000 O   0  5
   25.8520  -10.7980    0.0000 O   0  0
   25.1370  -11.2100    0.0000 C   0  0
   25.1370  -12.0350    0.0000 C   0  0
   24.4230  -12.4480    0.0000 N   0  3
   24.0100  -11.7330    0.0000 C   0  0
   24.8360  -13.1620    0.0000 C   0  0
   23.7080  -12.8600    0.0000 C   0  0
   18.7070  -11.6230    0.0000 C   0  0
   17.9930  -11.2100    0.0000 C   0  0
   17.9930  -10.3850    0.0000 C   0  0
   17.2780   -9.9730    0.0000 C   0  0
   17.2780   -9.1480    0.0000 C   0  0
   16.5640   -8.7350    0.0000 C   0  0
   16.5640   -7.9100    0.0000 C   0  0
   17.2780   -7.4980    0.0000 C   0  0
   17.9930   -7.9100    0.0000 C   0  0
   18.7070   -7.4980    0.0000 C   0  0
   19.4220   -7.9100    0.0000 C   0  0
   20.1360   -7.4980    0.0000 C   0  0
   20.8510   -7.9100    0.0000 C   0  0
   21.5650   -7.4980    0.0000 C   0  0
   22.2800   -7.9100    0.0000 C   0  0
   22.9940   -7.4980    0.0000 C   0  0
   23.7080   -7.9100    0.0000 C   0  0
   24.4230   -7.4980    0.0000 C   0  0
   24.4230   -6.6730    0.0000 O   0  0
   37.9980   -7.9100    0.0000 C   0  0
   37.2830   -7.4980    0.0000 C   0  0
   36.5690   -7.9100    0.0000 C   0  0
   35.8540   -7.4980    0.0000 C   0  0
   35.1400   -7.9100    0.0000 C   0  0
   34.4260   -7.4980    0.0000 C   0  0
   33.7110   -7.9100    0.0000 C   0  0
   32.9970   -7.4980    0.0000 C   0  0
   32.2820   -7.9100    0.0000 C   0  0
   31.5680   -7.4980    0.0000 C   0  0
   30.8530   -7.9100    0.0000 C   0  0
   30.1390   -7.4980    0.0000 C   0  0
   29.4240   -7.9100    0.0000 C   0  0
   28.7100   -7.4980    0.0000 C   0  0
   27.9950   -7.9100    0.0000 C   0  0
   27.9950   -8.7350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/15:0)

> <Source_Id>
HMDB08066

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14747

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.4440  -14.0900    0.0000 C   0  0
   28.4440  -14.9150    0.0000 C   0  0  1  0  0  0
   27.7300  -15.3280    0.0000 C   0  0
   29.1590  -13.6780    0.0000 O   0  0
   27.0150  -14.9150    0.0000 O   0  0
   29.1590  -15.3280    0.0000 O   0  0
   29.1590  -12.8530    0.0000 P   0  0
   28.3340  -12.8530    0.0000 O   0  0
   29.9840  -12.8530    0.0000 O   0  5
   29.1590  -12.0280    0.0000 O   0  0
   29.8730  -11.6150    0.0000 C   0  0
   29.8730  -10.7900    0.0000 C   0  0
   30.5880  -10.3780    0.0000 N   0  3
   31.0000  -11.0920    0.0000 C   0  0
   30.1750   -9.6630    0.0000 C   0  0
   31.3020   -9.9650    0.0000 C   0  0
   23.4430  -16.1530    0.0000 C   0  0
   22.7280  -16.5650    0.0000 C   0  0
   22.0140  -16.1530    0.0000 C   0  0
   21.2990  -16.5650    0.0000 C   0  0
   20.5850  -16.1530    0.0000 C   0  0
   19.8700  -16.5650    0.0000 C   0  0
   19.1560  -16.1530    0.0000 C   0  0
   19.1560  -15.3280    0.0000 C   0  0
   19.8700  -14.9150    0.0000 C   0  0
   20.5850  -15.3280    0.0000 C   0  0
   21.2990  -14.9150    0.0000 C   0  0
   22.0140  -15.3280    0.0000 C   0  0
   22.7280  -14.9150    0.0000 C   0  0
   23.4430  -15.3280    0.0000 C   0  0
   24.1570  -14.9150    0.0000 C   0  0
   24.8720  -15.3280    0.0000 C   0  0
   25.5860  -14.9150    0.0000 C   0  0
   26.3010  -15.3280    0.0000 C   0  0
   26.3010  -16.1530    0.0000 O   0  0
   40.5900  -15.3280    0.0000 C   0  0
   39.8760  -14.9150    0.0000 C   0  0
   39.1610  -15.3280    0.0000 C   0  0
   38.4470  -14.9150    0.0000 C   0  0
   37.7320  -15.3280    0.0000 C   0  0
   37.0180  -14.9150    0.0000 C   0  0
   36.3030  -15.3280    0.0000 C   0  0
   35.5890  -14.9150    0.0000 C   0  0
   34.8740  -15.3280    0.0000 C   0  0
   34.1600  -14.9150    0.0000 C   0  0
   33.4450  -15.3280    0.0000 C   0  0
   32.7310  -14.9150    0.0000 C   0  0
   32.0160  -15.3280    0.0000 C   0  0
   31.3020  -14.9150    0.0000 C   0  0
   30.5880  -15.3280    0.0000 C   0  0
   29.8730  -14.9150    0.0000 C   0  0
   29.8730  -14.0900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/16:0)

> <Source_Id>
HMDB08067

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14748

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.0990   -8.6050    0.0000 C   0  0
   28.0990   -7.7800    0.0000 C   0  0  1  0  0  0
   27.3840   -7.3670    0.0000 C   0  0
   27.3840   -9.0170    0.0000 O   0  0
   26.6700   -7.7800    0.0000 O   0  0
   28.8130   -7.3670    0.0000 O   0  0
   27.3840   -9.8420    0.0000 P   0  0
   28.2090   -9.8420    0.0000 O   0  0
   26.5590   -9.8420    0.0000 O   0  5
   27.3840  -10.6670    0.0000 O   0  0
   26.6700  -11.0800    0.0000 C   0  0
   26.6700  -11.9050    0.0000 C   0  0
   25.9550  -12.3170    0.0000 N   0  3
   25.5430  -11.6030    0.0000 C   0  0
   26.3680  -13.0320    0.0000 C   0  0
   25.2410  -12.7300    0.0000 C   0  0
   20.2400  -11.4920    0.0000 C   0  0
   19.5250  -11.0800    0.0000 C   0  0
   19.5250  -10.2550    0.0000 C   0  0
   18.8110   -9.8420    0.0000 C   0  0
   18.8110   -9.0170    0.0000 C   0  0
   18.0960   -8.6050    0.0000 C   0  0
   18.0960   -7.7800    0.0000 C   0  0
   18.8110   -7.3670    0.0000 C   0  0
   19.5250   -7.7800    0.0000 C   0  0
   20.2400   -7.3670    0.0000 C   0  0
   20.9540   -7.7800    0.0000 C   0  0
   21.6690   -7.3670    0.0000 C   0  0
   22.3830   -7.7800    0.0000 C   0  0
   23.0980   -7.3670    0.0000 C   0  0
   23.8120   -7.7800    0.0000 C   0  0
   24.5260   -7.3670    0.0000 C   0  0
   25.2410   -7.7800    0.0000 C   0  0
   25.9550   -7.3670    0.0000 C   0  0
   25.9550   -6.5420    0.0000 O   0  0
   33.8150   -3.6550    0.0000 C   0  0
   34.5290   -4.0670    0.0000 C   0  0
   34.5290   -4.8920    0.0000 C   0  0
   35.2440   -5.3050    0.0000 C   0  0
   35.2440   -6.1300    0.0000 C   0  0
   35.9580   -6.5420    0.0000 C   0  0
   35.9580   -7.3670    0.0000 C   0  0
   35.2440   -7.7800    0.0000 C   0  0
   34.5290   -7.3670    0.0000 C   0  0
   33.8150   -7.7800    0.0000 C   0  0
   33.1000   -7.3670    0.0000 C   0  0
   32.3860   -7.7800    0.0000 C   0  0
   31.6710   -7.3670    0.0000 C   0  0
   30.9570   -7.7800    0.0000 C   0  0
   30.2420   -7.3670    0.0000 C   0  0
   29.5280   -7.7800    0.0000 C   0  0
   29.5280   -8.6050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB08068

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14749

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.3050  -14.0970    0.0000 C   0  0
   29.3050  -14.9220    0.0000 C   0  0  1  0  0  0
   28.5900  -15.3350    0.0000 C   0  0
   30.0190  -13.6850    0.0000 O   0  0
   27.8760  -14.9220    0.0000 O   0  0
   30.0190  -15.3350    0.0000 O   0  0
   30.0190  -12.8600    0.0000 P   0  0
   29.1940  -12.8600    0.0000 O   0  0
   30.8440  -12.8600    0.0000 O   0  5
   30.0190  -12.0350    0.0000 O   0  0
   30.7340  -11.6220    0.0000 C   0  0
   30.7340  -10.7970    0.0000 C   0  0
   31.4480  -10.3850    0.0000 N   0  3
   31.8600  -11.0990    0.0000 C   0  0
   31.0360   -9.6700    0.0000 C   0  0
   32.1620   -9.9720    0.0000 C   0  0
   24.3030  -16.1600    0.0000 C   0  0
   23.5890  -16.5720    0.0000 C   0  0
   22.8740  -16.1600    0.0000 C   0  0
   22.1600  -16.5720    0.0000 C   0  0
   21.4450  -16.1600    0.0000 C   0  0
   20.7310  -16.5720    0.0000 C   0  0
   20.0160  -16.1600    0.0000 C   0  0
   20.0160  -15.3350    0.0000 C   0  0
   20.7310  -14.9220    0.0000 C   0  0
   21.4450  -15.3350    0.0000 C   0  0
   22.1600  -14.9220    0.0000 C   0  0
   22.8740  -15.3350    0.0000 C   0  0
   23.5890  -14.9220    0.0000 C   0  0
   24.3030  -15.3350    0.0000 C   0  0
   25.0180  -14.9220    0.0000 C   0  0
   25.7320  -15.3350    0.0000 C   0  0
   26.4470  -14.9220    0.0000 C   0  0
   27.1610  -15.3350    0.0000 C   0  0
   27.1610  -16.1600    0.0000 O   0  0
   42.8800  -15.3350    0.0000 C   0  0
   42.1650  -14.9220    0.0000 C   0  0
   41.4510  -15.3350    0.0000 C   0  0
   40.7360  -14.9220    0.0000 C   0  0
   40.0220  -15.3350    0.0000 C   0  0
   39.3070  -14.9220    0.0000 C   0  0
   38.5930  -15.3350    0.0000 C   0  0
   37.8780  -14.9220    0.0000 C   0  0
   37.1640  -15.3350    0.0000 C   0  0
   36.4490  -14.9220    0.0000 C   0  0
   35.7350  -15.3350    0.0000 C   0  0
   35.0200  -14.9220    0.0000 C   0  0
   34.3060  -15.3350    0.0000 C   0  0
   33.5910  -14.9220    0.0000 C   0  0
   32.8770  -15.3350    0.0000 C   0  0
   32.1620  -14.9220    0.0000 C   0  0
   31.4480  -15.3350    0.0000 C   0  0
   30.7340  -14.9220    0.0000 C   0  0
   30.7340  -14.0970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:0)
LMGP01010840

> <Source_Id>
HMDB08069
LMGP01010840

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14750

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.3480   -7.3950    0.0000 C   0  0
   26.3480   -6.5700    0.0000 C   0  0  1  0  0  0
   25.6330   -6.1570    0.0000 C   0  0
   25.6330   -7.8070    0.0000 O   0  0
   24.9190   -6.5700    0.0000 O   0  0
   27.0620   -6.1570    0.0000 O   0  0
   25.6330   -8.6320    0.0000 P   0  0
   26.4580   -8.6320    0.0000 O   0  0
   24.8080   -8.6320    0.0000 O   0  5
   25.6330   -9.4570    0.0000 O   0  0
   24.9190   -9.8700    0.0000 C   0  0
   24.9190  -10.6950    0.0000 C   0  0
   24.2040  -11.1070    0.0000 N   0  3
   23.7920  -10.3930    0.0000 C   0  0
   24.6170  -11.8220    0.0000 C   0  0
   23.4900  -11.5200    0.0000 C   0  0
   18.4880  -10.2820    0.0000 C   0  0
   17.7740   -9.8700    0.0000 C   0  0
   17.7740   -9.0450    0.0000 C   0  0
   17.0600   -8.6320    0.0000 C   0  0
   17.0600   -7.8070    0.0000 C   0  0
   16.3450   -7.3950    0.0000 C   0  0
   16.3450   -6.5700    0.0000 C   0  0
   17.0600   -6.1570    0.0000 C   0  0
   17.7740   -6.5700    0.0000 C   0  0
   18.4880   -6.1570    0.0000 C   0  0
   19.2030   -6.5700    0.0000 C   0  0
   19.9170   -6.1570    0.0000 C   0  0
   20.6320   -6.5700    0.0000 C   0  0
   21.3460   -6.1570    0.0000 C   0  0
   22.0610   -6.5700    0.0000 C   0  0
   22.7750   -6.1570    0.0000 C   0  0
   23.4900   -6.5700    0.0000 C   0  0
   24.2040   -6.1570    0.0000 C   0  0
   24.2040   -5.3320    0.0000 O   0  0
   33.4920   -2.4450    0.0000 C   0  0
   34.2070   -2.8570    0.0000 C   0  0
   34.2070   -3.6820    0.0000 C   0  0
   34.9210   -4.0950    0.0000 C   0  0
   34.9210   -4.9200    0.0000 C   0  0
   35.6360   -5.3320    0.0000 C   0  0
   35.6360   -6.1570    0.0000 C   0  0
   34.9210   -6.5700    0.0000 C   0  0
   34.2070   -6.1570    0.0000 C   0  0
   33.4920   -6.5700    0.0000 C   0  0
   32.7780   -6.1570    0.0000 C   0  0
   32.0630   -6.5700    0.0000 C   0  0
   31.3490   -6.1570    0.0000 C   0  0
   30.6340   -6.5700    0.0000 C   0  0
   29.9200   -6.1570    0.0000 C   0  0
   29.2060   -6.5700    0.0000 C   0  0
   28.4910   -6.1570    0.0000 C   0  0
   27.7770   -6.5700    0.0000 C   0  0
   27.7770   -7.3950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:1(11Z))
LMGP01010841

> <Source_Id>
HMDB08070
LMGP01010841

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14751

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.7500   -6.4400    0.0000 C   0  0
   26.7500   -5.6150    0.0000 C   0  0  1  0  0  0
   26.0360   -5.2030    0.0000 C   0  0
   26.0360   -6.8530    0.0000 O   0  0
   25.3210   -5.6150    0.0000 O   0  0
   27.4640   -5.2030    0.0000 O   0  0
   26.0360   -7.6780    0.0000 P   0  0
   26.8600   -7.6780    0.0000 O   0  0
   25.2100   -7.6780    0.0000 O   0  5
   26.0360   -8.5030    0.0000 O   0  0
   25.3210   -8.9150    0.0000 C   0  0
   25.3210   -9.7400    0.0000 C   0  0
   24.6060  -10.1530    0.0000 N   0  3
   24.1940   -9.4380    0.0000 C   0  0
   25.0190  -10.8670    0.0000 C   0  0
   23.8920  -10.5650    0.0000 C   0  0
   18.8910   -9.3280    0.0000 C   0  0
   18.1760   -8.9150    0.0000 C   0  0
   18.1760   -8.0900    0.0000 C   0  0
   17.4620   -7.6780    0.0000 C   0  0
   17.4620   -6.8530    0.0000 C   0  0
   16.7470   -6.4400    0.0000 C   0  0
   16.7470   -5.6150    0.0000 C   0  0
   17.4620   -5.2030    0.0000 C   0  0
   18.1760   -5.6150    0.0000 C   0  0
   18.8910   -5.2030    0.0000 C   0  0
   19.6050   -5.6150    0.0000 C   0  0
   20.3200   -5.2030    0.0000 C   0  0
   21.0340   -5.6150    0.0000 C   0  0
   21.7490   -5.2030    0.0000 C   0  0
   22.4630   -5.6150    0.0000 C   0  0
   23.1780   -5.2030    0.0000 C   0  0
   23.8920   -5.6150    0.0000 C   0  0
   24.6060   -5.2030    0.0000 C   0  0
   24.6060   -4.3780    0.0000 O   0  0
   31.7510   -0.2530    0.0000 C   0  0
   32.4660   -0.6650    0.0000 C   0  0
   32.4660   -1.4900    0.0000 C   0  0
   33.1800   -1.9030    0.0000 C   0  0
   33.1800   -2.7280    0.0000 C   0  0
   33.8950   -3.1400    0.0000 C   0  0
   33.8950   -3.9650    0.0000 C   0  0
   34.6090   -4.3780    0.0000 C   0  0
   34.6090   -5.2030    0.0000 C   0  0
   33.8950   -5.6150    0.0000 C   0  0
   33.1800   -5.2030    0.0000 C   0  0
   32.4660   -5.6150    0.0000 C   0  0
   31.7510   -5.2030    0.0000 C   0  0
   31.0370   -5.6150    0.0000 C   0  0
   30.3220   -5.2030    0.0000 C   0  0
   29.6080   -5.6150    0.0000 C   0  0
   28.8930   -5.2030    0.0000 C   0  0
   28.1790   -5.6150    0.0000 C   0  0
   28.1790   -6.4400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB08071

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14752

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   27.6400   -6.9030    0.0000 C   0  0
   27.6400   -6.0780    0.0000 C   0  0  1  0  0  0
   26.9260   -5.6650    0.0000 C   0  0
   26.9260   -7.3150    0.0000 O   0  0
   26.2110   -6.0780    0.0000 O   0  0
   28.3550   -5.6650    0.0000 O   0  0
   26.9260   -8.1400    0.0000 P   0  0
   27.7510   -8.1400    0.0000 O   0  0
   26.1010   -8.1400    0.0000 O   0  5
   26.9260   -8.9650    0.0000 O   0  0
   26.2110   -9.3780    0.0000 C   0  0
   26.2110  -10.2030    0.0000 C   0  0
   25.4970  -10.6150    0.0000 N   0  3
   25.0840   -9.9010    0.0000 C   0  0
   25.9090  -11.3300    0.0000 C   0  0
   24.7820  -11.0280    0.0000 C   0  0
   19.7810   -9.7900    0.0000 C   0  0
   19.0660   -9.3780    0.0000 C   0  0
   19.0660   -8.5530    0.0000 C   0  0
   18.3520   -8.1400    0.0000 C   0  0
   18.3520   -7.3150    0.0000 C   0  0
   17.6380   -6.9030    0.0000 C   0  0
   17.6380   -6.0780    0.0000 C   0  0
   18.3520   -5.6650    0.0000 C   0  0
   19.0660   -6.0780    0.0000 C   0  0
   19.7810   -5.6650    0.0000 C   0  0
   20.4950   -6.0780    0.0000 C   0  0
   21.2100   -5.6650    0.0000 C   0  0
   21.9240   -6.0780    0.0000 C   0  0
   22.6390   -5.6650    0.0000 C   0  0
   23.3530   -6.0780    0.0000 C   0  0
   24.0680   -5.6650    0.0000 C   0  0
   24.7820   -6.0780    0.0000 C   0  0
   25.4970   -5.6650    0.0000 C   0  0
   25.4970   -4.8400    0.0000 O   0  0
   32.6410   -3.1900    0.0000 C   0  0
   33.3560   -3.6030    0.0000 C   0  0
   34.0700   -3.1900    0.0000 C   0  0
   34.7850   -3.6030    0.0000 C   0  0
   35.4990   -3.1900    0.0000 C   0  0
   36.2140   -3.6030    0.0000 C   0  0
   36.2140   -4.4280    0.0000 C   0  0
   35.4990   -4.8400    0.0000 C   0  0
   35.4990   -5.6650    0.0000 C   0  0
   34.7850   -6.0780    0.0000 C   0  0
   34.0700   -5.6650    0.0000 C   0  0
   33.3560   -6.0780    0.0000 C   0  0
   32.6410   -5.6650    0.0000 C   0  0
   31.9270   -6.0780    0.0000 C   0  0
   31.2120   -5.6650    0.0000 C   0  0
   30.4980   -6.0780    0.0000 C   0  0
   29.7840   -5.6650    0.0000 C   0  0
   29.0690   -6.0780    0.0000 C   0  0
   29.0690   -6.9030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08072

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14753

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.7900  -11.6340    0.0000 C   0  0
   14.0760  -12.0470    0.0000 C   0  0  1  0  0  0
   13.3610  -11.6340    0.0000 C   0  0
   15.5050  -12.0470    0.0000 O   0  0
   12.6470  -12.0470    0.0000 O   0  0
   14.0760  -12.8720    0.0000 O   0  0
   16.2190  -11.6340    0.0000 P   0  0
   16.6320  -12.3490    0.0000 O   0  0
   15.8070  -10.9200    0.0000 O   0  5
   16.9340  -11.2220    0.0000 O   0  0
   17.6480  -11.6340    0.0000 C   0  0
   18.3620  -11.2220    0.0000 C   0  0
   19.0770  -11.6340    0.0000 N   0  3
   19.4900  -10.9200    0.0000 C   0  0
   19.7910  -12.0470    0.0000 C   0  0
   18.6640  -12.3490    0.0000 C   0  0
    6.2160  -15.7590    0.0000 C   0  0
    5.5020  -15.3470    0.0000 C   0  0
    5.5020  -14.5220    0.0000 C   0  0
    4.7880  -14.1090    0.0000 C   0  0
    4.7880  -13.2840    0.0000 C   0  0
    4.0730  -12.8720    0.0000 C   0  0
    4.0730  -12.0470    0.0000 C   0  0
    4.7880  -11.6340    0.0000 C   0  0
    5.5020  -12.0470    0.0000 C   0  0
    6.2160  -11.6340    0.0000 C   0  0
    6.9310  -12.0470    0.0000 C   0  0
    7.6450  -11.6340    0.0000 C   0  0
    8.3600  -12.0470    0.0000 C   0  0
    9.0740  -11.6340    0.0000 C   0  0
    9.7890  -12.0470    0.0000 C   0  0
   10.5030  -11.6340    0.0000 C   0  0
   11.2180  -12.0470    0.0000 C   0  0
   11.9320  -11.6340    0.0000 C   0  0
   11.9320  -10.8090    0.0000 O   0  0
   16.2190  -14.1090    0.0000 C   0  0
   16.9340  -14.5220    0.0000 C   0  0
   17.6480  -14.1090    0.0000 C   0  0
   18.3620  -14.5220    0.0000 C   0  0
   19.0770  -14.1090    0.0000 C   0  0
   19.7910  -14.5220    0.0000 C   0  0
   19.7910  -15.3470    0.0000 C   0  0
   19.0770  -15.7590    0.0000 C   0  0
   19.0770  -16.5840    0.0000 C   0  0
   18.3620  -16.9970    0.0000 C   0  0
   17.6480  -16.5840    0.0000 C   0  0
   16.9340  -16.9970    0.0000 C   0  0
   16.2190  -16.5840    0.0000 C   0  0
   16.2190  -15.7590    0.0000 C   0  0
   15.5050  -15.3470    0.0000 C   0  0
   15.5050  -14.5220    0.0000 C   0  0
   14.7900  -14.1090    0.0000 C   0  0
   14.7900  -13.2840    0.0000 C   0  0
   15.5050  -12.8720    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08073

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14754

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.5070   -6.8320    0.0000 C   0  0
   28.5070   -6.0070    0.0000 C   0  0  1  0  0  0
   27.7920   -5.5950    0.0000 C   0  0
   27.7920   -7.2450    0.0000 O   0  0
   27.0780   -6.0070    0.0000 O   0  0
   29.2210   -5.5950    0.0000 O   0  0
   27.7920   -8.0700    0.0000 P   0  0
   28.6170   -8.0700    0.0000 O   0  0
   26.9670   -8.0700    0.0000 O   0  5
   27.7920   -8.8950    0.0000 O   0  0
   27.0780   -9.3070    0.0000 C   0  0
   27.0780  -10.1320    0.0000 C   0  0
   26.3630  -10.5450    0.0000 N   0  3
   25.9510   -9.8300    0.0000 C   0  0
   26.7760  -11.2590    0.0000 C   0  0
   25.6490  -10.9570    0.0000 C   0  0
   20.6470   -9.7200    0.0000 C   0  0
   19.9330   -9.3070    0.0000 C   0  0
   19.9330   -8.4820    0.0000 C   0  0
   19.2180   -8.0700    0.0000 C   0  0
   19.2180   -7.2450    0.0000 C   0  0
   18.5040   -6.8320    0.0000 C   0  0
   18.5040   -6.0070    0.0000 C   0  0
   19.2180   -5.5950    0.0000 C   0  0
   19.9330   -6.0070    0.0000 C   0  0
   20.6470   -5.5950    0.0000 C   0  0
   21.3620   -6.0070    0.0000 C   0  0
   22.0760   -5.5950    0.0000 C   0  0
   22.7910   -6.0070    0.0000 C   0  0
   23.5050   -5.5950    0.0000 C   0  0
   24.2200   -6.0070    0.0000 C   0  0
   24.9340   -5.5950    0.0000 C   0  0
   25.6490   -6.0070    0.0000 C   0  0
   26.3630   -5.5950    0.0000 C   0  0
   26.3630   -4.7700    0.0000 O   0  0
   34.2220   -1.8820    0.0000 C   0  0
   34.9370   -2.2950    0.0000 C   0  0
   35.6510   -1.8820    0.0000 C   0  0
   36.3660   -2.2950    0.0000 C   0  0
   36.3660   -3.1200    0.0000 C   0  0
   37.0800   -3.5320    0.0000 C   0  0
   37.0800   -4.3570    0.0000 C   0  0
   36.3660   -4.7700    0.0000 C   0  0
   36.3660   -5.5950    0.0000 C   0  0
   35.6510   -6.0070    0.0000 C   0  0
   34.9370   -5.5950    0.0000 C   0  0
   34.2220   -6.0070    0.0000 C   0  0
   33.5080   -5.5950    0.0000 C   0  0
   32.7930   -6.0070    0.0000 C   0  0
   32.0790   -5.5950    0.0000 C   0  0
   31.3640   -6.0070    0.0000 C   0  0
   30.6500   -5.5950    0.0000 C   0  0
   29.9360   -6.0070    0.0000 C   0  0
   29.9360   -6.8320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08074

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14755

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.0330  -10.6860    0.0000 C   0  0
   14.3180  -11.0980    0.0000 C   0  0  1  0  0  0
   13.6040  -10.6860    0.0000 C   0  0
   15.7470  -11.0980    0.0000 O   0  0
   12.8890  -11.0980    0.0000 O   0  0
   14.3180  -11.9230    0.0000 O   0  0
   16.4620  -10.6860    0.0000 P   0  0
   16.8740  -11.4000    0.0000 O   0  0
   16.0490   -9.9710    0.0000 O   0  5
   17.1760  -10.2730    0.0000 O   0  0
   17.8910  -10.6860    0.0000 C   0  0
   18.6050  -10.2730    0.0000 C   0  0
   19.3200  -10.6860    0.0000 N   0  3
   19.7320   -9.9710    0.0000 C   0  0
   20.0340  -11.0980    0.0000 C   0  0
   18.9070  -11.4000    0.0000 C   0  0
    6.4590  -14.8110    0.0000 C   0  0
    5.7450  -14.3980    0.0000 C   0  0
    5.7450  -13.5730    0.0000 C   0  0
    5.0300  -13.1610    0.0000 C   0  0
    5.0300  -12.3360    0.0000 C   0  0
    4.3160  -11.9230    0.0000 C   0  0
    4.3160  -11.0980    0.0000 C   0  0
    5.0300  -10.6860    0.0000 C   0  0
    5.7450  -11.0980    0.0000 C   0  0
    6.4590  -10.6860    0.0000 C   0  0
    7.1740  -11.0980    0.0000 C   0  0
    7.8880  -10.6860    0.0000 C   0  0
    8.6030  -11.0980    0.0000 C   0  0
    9.3170  -10.6860    0.0000 C   0  0
   10.0320  -11.0980    0.0000 C   0  0
   10.7460  -10.6860    0.0000 C   0  0
   11.4600  -11.0980    0.0000 C   0  0
   12.1750  -10.6860    0.0000 C   0  0
   12.1750   -9.8610    0.0000 O   0  0
   17.1760  -11.9230    0.0000 C   0  0
   17.8910  -12.3360    0.0000 C   0  0
   18.6050  -11.9230    0.0000 C   0  0
   19.3200  -12.3360    0.0000 C   0  0
   19.3200  -13.1610    0.0000 C   0  0
   20.0340  -13.5730    0.0000 C   0  0
   20.0340  -14.3980    0.0000 C   0  0
   19.3200  -14.8110    0.0000 C   0  0
   19.3200  -15.6360    0.0000 C   0  0
   18.6050  -16.0480    0.0000 C   0  0
   17.8910  -15.6360    0.0000 C   0  0
   17.1760  -16.0480    0.0000 C   0  0
   16.4620  -15.6360    0.0000 C   0  0
   16.4620  -14.8110    0.0000 C   0  0
   15.7470  -14.3980    0.0000 C   0  0
   15.7470  -13.5730    0.0000 C   0  0
   15.0330  -13.1610    0.0000 C   0  0
   15.0330  -12.3360    0.0000 C   0  0
   15.7470  -11.9230    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08075

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14756

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   31.0040  -12.6130    0.0000 C   0  0
   31.0040  -13.4380    0.0000 C   0  0  1  0  0  0
   30.2900  -13.8510    0.0000 C   0  0
   31.7190  -12.2010    0.0000 O   0  0
   29.5750  -13.4380    0.0000 O   0  0
   31.7190  -13.8510    0.0000 O   0  0
   31.7190  -11.3760    0.0000 P   0  0
   30.8940  -11.3760    0.0000 O   0  0
   32.5440  -11.3760    0.0000 O   0  5
   31.7190  -10.5510    0.0000 O   0  0
   32.4330  -10.1380    0.0000 C   0  0
   32.4330   -9.3130    0.0000 C   0  0
   33.1480   -8.9010    0.0000 N   0  3
   33.5600   -9.6150    0.0000 C   0  0
   32.7350   -8.1860    0.0000 C   0  0
   33.8620   -8.4880    0.0000 C   0  0
   26.0030  -14.6760    0.0000 C   0  0
   25.2880  -15.0880    0.0000 C   0  0
   24.5740  -14.6760    0.0000 C   0  0
   23.8600  -15.0880    0.0000 C   0  0
   23.1450  -14.6760    0.0000 C   0  0
   22.4300  -15.0880    0.0000 C   0  0
   21.7160  -14.6760    0.0000 C   0  0
   21.7160  -13.8510    0.0000 C   0  0
   22.4300  -13.4380    0.0000 C   0  0
   23.1450  -13.8510    0.0000 C   0  0
   23.8600  -13.4380    0.0000 C   0  0
   24.5740  -13.8510    0.0000 C   0  0
   25.2880  -13.4380    0.0000 C   0  0
   26.0030  -13.8510    0.0000 C   0  0
   26.7170  -13.4380    0.0000 C   0  0
   27.4320  -13.8510    0.0000 C   0  0
   28.1460  -13.4380    0.0000 C   0  0
   28.8610  -13.8510    0.0000 C   0  0
   28.8610  -14.6760    0.0000 O   0  0
   46.0080  -13.8510    0.0000 C   0  0
   45.2940  -13.4380    0.0000 C   0  0
   44.5790  -13.8510    0.0000 C   0  0
   43.8650  -13.4380    0.0000 C   0  0
   43.1500  -13.8510    0.0000 C   0  0
   42.4360  -13.4380    0.0000 C   0  0
   41.7210  -13.8510    0.0000 C   0  0
   41.0070  -13.4380    0.0000 C   0  0
   40.2920  -13.8510    0.0000 C   0  0
   39.5780  -13.4380    0.0000 C   0  0
   38.8630  -13.8510    0.0000 C   0  0
   38.1490  -13.4380    0.0000 C   0  0
   37.4340  -13.8510    0.0000 C   0  0
   36.7200  -13.4380    0.0000 C   0  0
   36.0060  -13.8510    0.0000 C   0  0
   35.2910  -13.4380    0.0000 C   0  0
   34.5760  -13.8510    0.0000 C   0  0
   33.8620  -13.4380    0.0000 C   0  0
   33.1480  -13.8510    0.0000 C   0  0
   32.4330  -13.4380    0.0000 C   0  0
   32.4330  -12.6130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:0)

> <Source_Id>
HMDB08076

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14757

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.7370   -8.2370    0.0000 C   0  0
   27.7370   -7.4120    0.0000 C   0  0  1  0  0  0
   27.0230   -7.0000    0.0000 C   0  0
   27.0230   -8.6500    0.0000 O   0  0
   26.3080   -7.4120    0.0000 O   0  0
   28.4520   -7.0000    0.0000 O   0  0
   27.0230   -9.4750    0.0000 P   0  0
   27.8480   -9.4750    0.0000 O   0  0
   26.1980   -9.4750    0.0000 O   0  5
   27.0230  -10.3000    0.0000 O   0  0
   26.3080  -10.7120    0.0000 C   0  0
   26.3080  -11.5370    0.0000 C   0  0
   25.5940  -11.9500    0.0000 N   0  3
   25.1810  -11.2350    0.0000 C   0  0
   26.0060  -12.6640    0.0000 C   0  0
   24.8790  -12.3620    0.0000 C   0  0
   19.8780  -11.1250    0.0000 C   0  0
   19.1640  -10.7120    0.0000 C   0  0
   19.1640   -9.8870    0.0000 C   0  0
   18.4490   -9.4750    0.0000 C   0  0
   18.4490   -8.6500    0.0000 C   0  0
   17.7350   -8.2370    0.0000 C   0  0
   17.7350   -7.4120    0.0000 C   0  0
   18.4490   -7.0000    0.0000 C   0  0
   19.1640   -7.4120    0.0000 C   0  0
   19.8780   -7.0000    0.0000 C   0  0
   20.5920   -7.4120    0.0000 C   0  0
   21.3070   -7.0000    0.0000 C   0  0
   22.0210   -7.4120    0.0000 C   0  0
   22.7360   -7.0000    0.0000 C   0  0
   23.4500   -7.4120    0.0000 C   0  0
   24.1650   -7.0000    0.0000 C   0  0
   24.8790   -7.4120    0.0000 C   0  0
   25.5940   -7.0000    0.0000 C   0  0
   25.5940   -6.1750    0.0000 O   0  0
   34.1670   -2.0500    0.0000 C   0  0
   34.8820   -2.4620    0.0000 C   0  0
   34.8820   -3.2870    0.0000 C   0  0
   35.5960   -3.7000    0.0000 C   0  0
   35.5960   -4.5250    0.0000 C   0  0
   36.3110   -4.9370    0.0000 C   0  0
   36.3110   -5.7620    0.0000 C   0  0
   37.0250   -6.1750    0.0000 C   0  0
   37.0250   -7.0000    0.0000 C   0  0
   36.3110   -7.4120    0.0000 C   0  0
   35.5960   -7.0000    0.0000 C   0  0
   34.8820   -7.4120    0.0000 C   0  0
   34.1670   -7.0000    0.0000 C   0  0
   33.4530   -7.4120    0.0000 C   0  0
   32.7380   -7.0000    0.0000 C   0  0
   32.0240   -7.4120    0.0000 C   0  0
   31.3100   -7.0000    0.0000 C   0  0
   30.5950   -7.4120    0.0000 C   0  0
   29.8810   -7.0000    0.0000 C   0  0
   29.1660   -7.4120    0.0000 C   0  0
   29.1660   -8.2370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:1(11Z))

> <Source_Id>
HMDB08077

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14758

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.1200   -7.5310    0.0000 C   0  0
   27.1200   -6.7060    0.0000 C   0  0  1  0  0  0
   26.4050   -6.2930    0.0000 C   0  0
   26.4050   -7.9430    0.0000 O   0  0
   25.6910   -6.7060    0.0000 O   0  0
   27.8340   -6.2930    0.0000 O   0  0
   26.4050   -8.7680    0.0000 P   0  0
   27.2300   -8.7680    0.0000 O   0  0
   25.5800   -8.7680    0.0000 O   0  5
   26.4050   -9.5930    0.0000 O   0  0
   25.6910  -10.0060    0.0000 C   0  0
   25.6910  -10.8310    0.0000 C   0  0
   24.9760  -11.2430    0.0000 N   0  3
   24.5640  -10.5290    0.0000 C   0  0
   25.3890  -11.9580    0.0000 C   0  0
   24.2620  -11.6560    0.0000 C   0  0
   19.2610  -10.4180    0.0000 C   0  0
   18.5460  -10.0060    0.0000 C   0  0
   18.5460   -9.1810    0.0000 C   0  0
   17.8320   -8.7680    0.0000 C   0  0
   17.8320   -7.9430    0.0000 C   0  0
   17.1170   -7.5310    0.0000 C   0  0
   17.1170   -6.7060    0.0000 C   0  0
   17.8320   -6.2930    0.0000 C   0  0
   18.5460   -6.7060    0.0000 C   0  0
   19.2610   -6.2930    0.0000 C   0  0
   19.9750   -6.7060    0.0000 C   0  0
   20.6900   -6.2930    0.0000 C   0  0
   21.4040   -6.7060    0.0000 C   0  0
   22.1180   -6.2930    0.0000 C   0  0
   22.8330   -6.7060    0.0000 C   0  0
   23.5470   -6.2930    0.0000 C   0  0
   24.2620   -6.7060    0.0000 C   0  0
   24.9760   -6.2930    0.0000 C   0  0
   24.9760   -5.4680    0.0000 O   0  0
   33.5500   -3.8180    0.0000 C   0  0
   34.2640   -4.2310    0.0000 C   0  0
   34.9790   -3.8180    0.0000 C   0  0
   35.6930   -4.2310    0.0000 C   0  0
   36.4080   -3.8180    0.0000 C   0  0
   37.1220   -4.2310    0.0000 C   0  0
   37.1220   -5.0560    0.0000 C   0  0
   36.4080   -5.4680    0.0000 C   0  0
   36.4080   -6.2930    0.0000 C   0  0
   35.6930   -6.7060    0.0000 C   0  0
   34.9790   -6.2930    0.0000 C   0  0
   34.2640   -6.7060    0.0000 C   0  0
   33.5500   -6.2930    0.0000 C   0  0
   32.8360   -6.7060    0.0000 C   0  0
   32.1210   -6.2930    0.0000 C   0  0
   31.4070   -6.7060    0.0000 C   0  0
   30.6920   -6.2930    0.0000 C   0  0
   29.9780   -6.7060    0.0000 C   0  0
   29.2630   -6.2930    0.0000 C   0  0
   28.5490   -6.7060    0.0000 C   0  0
   28.5490   -7.5310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08078

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14759

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.8590  -11.4250    0.0000 C   0  0
   14.1450  -11.8380    0.0000 C   0  0  1  0  0  0
   13.4300  -11.4250    0.0000 C   0  0
   15.5740  -11.8380    0.0000 O   0  0
   12.7160  -11.8380    0.0000 O   0  0
   14.1450  -12.6630    0.0000 O   0  0
   16.2880  -11.4250    0.0000 P   0  0
   16.7010  -12.1400    0.0000 O   0  0
   15.8760  -10.7110    0.0000 O   0  5
   17.0030  -11.0130    0.0000 O   0  0
   17.7170  -11.4250    0.0000 C   0  0
   18.4320  -11.0130    0.0000 C   0  0
   19.1460  -11.4250    0.0000 N   0  3
   19.5590  -10.7110    0.0000 C   0  0
   19.8610  -11.8380    0.0000 C   0  0
   18.7340  -12.1400    0.0000 C   0  0
    6.2860  -15.5500    0.0000 C   0  0
    5.5710  -15.1380    0.0000 C   0  0
    5.5710  -14.3130    0.0000 C   0  0
    4.8570  -13.9000    0.0000 C   0  0
    4.8570  -13.0750    0.0000 C   0  0
    4.1420  -12.6630    0.0000 C   0  0
    4.1420  -11.8380    0.0000 C   0  0
    4.8570  -11.4250    0.0000 C   0  0
    5.5710  -11.8380    0.0000 C   0  0
    6.2860  -11.4250    0.0000 C   0  0
    7.0000  -11.8380    0.0000 C   0  0
    7.7150  -11.4250    0.0000 C   0  0
    8.4290  -11.8380    0.0000 C   0  0
    9.1440  -11.4250    0.0000 C   0  0
    9.8580  -11.8380    0.0000 C   0  0
   10.5720  -11.4250    0.0000 C   0  0
   11.2870  -11.8380    0.0000 C   0  0
   12.0010  -11.4250    0.0000 C   0  0
   12.0010  -10.6000    0.0000 O   0  0
   20.5750  -16.3750    0.0000 C   0  0
   19.8610  -16.7880    0.0000 C   0  0
   19.1460  -16.3750    0.0000 C   0  0
   18.4320  -16.7880    0.0000 C   0  0
   17.7170  -16.3750    0.0000 C   0  0
   17.0030  -16.7880    0.0000 C   0  0
   16.2880  -16.3750    0.0000 C   0  0
   15.5740  -16.7880    0.0000 C   0  0
   15.5740  -17.6130    0.0000 C   0  0
   14.8590  -18.0250    0.0000 C   0  0
   14.1450  -17.6130    0.0000 C   0  0
   13.4300  -18.0250    0.0000 C   0  0
   12.7160  -17.6130    0.0000 C   0  0
   12.7160  -16.7880    0.0000 C   0  0
   12.0010  -16.3750    0.0000 C   0  0
   12.0010  -15.5500    0.0000 C   0  0
   12.7160  -15.1380    0.0000 C   0  0
   12.7160  -14.3130    0.0000 C   0  0
   13.4300  -13.9000    0.0000 C   0  0
   13.4300  -13.0750    0.0000 C   0  0
   12.7160  -12.6630    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08079

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14760

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.3320  -12.9120    0.0000 C   0  0
   29.3320  -13.7370    0.0000 C   0  0  1  0  0  0
   28.6170  -14.1490    0.0000 C   0  0
   30.0460  -12.4990    0.0000 O   0  0
   27.9030  -13.7370    0.0000 O   0  0
   30.0460  -14.1490    0.0000 O   0  0
   30.0460  -11.6740    0.0000 P   0  0
   29.2210  -11.6740    0.0000 O   0  0
   30.8710  -11.6740    0.0000 O   0  5
   30.0460  -10.8490    0.0000 O   0  0
   30.7610  -10.4370    0.0000 C   0  0
   30.7610   -9.6120    0.0000 C   0  0
   31.4750   -9.1990    0.0000 N   0  3
   31.8880   -9.9140    0.0000 C   0  0
   31.0630   -8.4850    0.0000 C   0  0
   32.1900   -8.7870    0.0000 C   0  0
   24.3300  -14.9740    0.0000 C   0  0
   23.6160  -15.3870    0.0000 C   0  0
   22.9020  -14.9740    0.0000 C   0  0
   22.1870  -15.3870    0.0000 C   0  0
   21.4730  -14.9740    0.0000 C   0  0
   20.7580  -15.3870    0.0000 C   0  0
   20.0440  -14.9740    0.0000 C   0  0
   20.0440  -14.1490    0.0000 C   0  0
   20.7580  -13.7370    0.0000 C   0  0
   21.4730  -14.1490    0.0000 C   0  0
   22.1870  -13.7370    0.0000 C   0  0
   22.9020  -14.1490    0.0000 C   0  0
   23.6160  -13.7370    0.0000 C   0  0
   24.3300  -14.1490    0.0000 C   0  0
   25.0450  -13.7370    0.0000 C   0  0
   25.7590  -14.1490    0.0000 C   0  0
   26.4740  -13.7370    0.0000 C   0  0
   27.1880  -14.1490    0.0000 C   0  0
   27.1880  -14.9740    0.0000 O   0  0
   33.6190  -12.9120    0.0000 C   0  0
   34.3330  -12.4990    0.0000 C   0  0
   34.3330  -11.6740    0.0000 C   0  0
   35.0480  -11.2620    0.0000 C   0  0
   35.0480  -10.4370    0.0000 C   0  0
   35.7620  -10.0240    0.0000 C   0  0
   36.4760  -10.4370    0.0000 C   0  0
   36.4760  -11.2620    0.0000 C   0  0
   37.1910  -11.6740    0.0000 C   0  0
   37.1910  -12.4990    0.0000 C   0  0
   36.4760  -12.9120    0.0000 C   0  0
   36.4760  -13.7370    0.0000 C   0  0
   35.7620  -14.1490    0.0000 C   0  0
   35.0480  -13.7370    0.0000 C   0  0
   34.3330  -14.1490    0.0000 C   0  0
   33.6190  -13.7370    0.0000 C   0  0
   32.9040  -14.1490    0.0000 C   0  0
   32.1900  -13.7370    0.0000 C   0  0
   31.4750  -14.1490    0.0000 C   0  0
   30.7610  -13.7370    0.0000 C   0  0
   30.7610  -12.9120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08080

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14761

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   15.7580  -11.9520    0.0000 C   0  0
   15.0430  -12.3650    0.0000 C   0  0  1  0  0  0
   14.3290  -11.9520    0.0000 C   0  0
   16.4720  -12.3650    0.0000 O   0  0
   13.6140  -12.3650    0.0000 O   0  0
   15.0430  -13.1900    0.0000 O   0  0
   17.1870  -11.9520    0.0000 P   0  0
   17.5990  -12.6670    0.0000 O   0  0
   16.7740  -11.2380    0.0000 O   0  5
   17.9010  -11.5400    0.0000 O   0  0
   18.6160  -11.9520    0.0000 C   0  0
   19.3300  -11.5400    0.0000 C   0  0
   20.0440  -11.9520    0.0000 N   0  3
   20.4570  -11.2380    0.0000 C   0  0
   20.7590  -12.3650    0.0000 C   0  0
   19.6320  -12.6670    0.0000 C   0  0
    7.1840  -16.0770    0.0000 C   0  0
    6.4700  -15.6650    0.0000 C   0  0
    6.4700  -14.8400    0.0000 C   0  0
    5.7550  -14.4270    0.0000 C   0  0
    5.7550  -13.6020    0.0000 C   0  0
    5.0410  -13.1900    0.0000 C   0  0
    5.0410  -12.3650    0.0000 C   0  0
    5.7550  -11.9520    0.0000 C   0  0
    6.4700  -12.3650    0.0000 C   0  0
    7.1840  -11.9520    0.0000 C   0  0
    7.8980  -12.3650    0.0000 C   0  0
    8.6130  -11.9520    0.0000 C   0  0
    9.3270  -12.3650    0.0000 C   0  0
   10.0420  -11.9520    0.0000 C   0  0
   10.7560  -12.3650    0.0000 C   0  0
   11.4710  -11.9520    0.0000 C   0  0
   12.1850  -12.3650    0.0000 C   0  0
   12.9000  -11.9520    0.0000 C   0  0
   12.9000  -11.1270    0.0000 O   0  0
   14.3290  -16.9020    0.0000 C   0  0
   14.3290  -16.0770    0.0000 C   0  0
   15.0430  -15.6650    0.0000 C   0  0
   15.7580  -16.0770    0.0000 C   0  0
   16.4720  -15.6650    0.0000 C   0  0
   17.1870  -16.0770    0.0000 C   0  0
   17.1870  -16.9020    0.0000 C   0  0
   16.4720  -17.3150    0.0000 C   0  0
   16.4720  -18.1400    0.0000 C   0  0
   15.7580  -18.5520    0.0000 C   0  0
   15.0430  -18.1400    0.0000 C   0  0
   14.3290  -18.5520    0.0000 C   0  0
   13.6140  -18.1400    0.0000 C   0  0
   13.6140  -17.3150    0.0000 C   0  0
   12.9000  -16.9020    0.0000 C   0  0
   12.9000  -16.0770    0.0000 C   0  0
   13.6140  -15.6650    0.0000 C   0  0
   13.6140  -14.8400    0.0000 C   0  0
   14.3290  -14.4270    0.0000 C   0  0
   14.3290  -13.6020    0.0000 C   0  0
   13.6140  -13.1900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08081

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14762

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.6400  -12.6790    0.0000 C   0  0
   29.6400  -13.5040    0.0000 C   0  0  1  0  0  0
   28.9250  -13.9160    0.0000 C   0  0
   30.3540  -12.2660    0.0000 O   0  0
   28.2100  -13.5040    0.0000 O   0  0
   30.3540  -13.9160    0.0000 O   0  0
   30.3540  -11.4410    0.0000 P   0  0
   29.5290  -11.4410    0.0000 O   0  0
   31.1790  -11.4410    0.0000 O   0  5
   30.3540  -10.6160    0.0000 O   0  0
   31.0680  -10.2040    0.0000 C   0  0
   31.0680   -9.3790    0.0000 C   0  0
   31.7830   -8.9660    0.0000 N   0  3
   32.1950   -9.6810    0.0000 C   0  0
   31.3700   -8.2520    0.0000 C   0  0
   32.4970   -8.5540    0.0000 C   0  0
   24.6380  -14.7410    0.0000 C   0  0
   23.9240  -15.1540    0.0000 C   0  0
   23.2090  -14.7410    0.0000 C   0  0
   22.4950  -15.1540    0.0000 C   0  0
   21.7800  -14.7410    0.0000 C   0  0
   21.0660  -15.1540    0.0000 C   0  0
   20.3510  -14.7410    0.0000 C   0  0
   20.3510  -13.9160    0.0000 C   0  0
   21.0660  -13.5040    0.0000 C   0  0
   21.7800  -13.9160    0.0000 C   0  0
   22.4950  -13.5040    0.0000 C   0  0
   23.2090  -13.9160    0.0000 C   0  0
   23.9240  -13.5040    0.0000 C   0  0
   24.6380  -13.9160    0.0000 C   0  0
   25.3530  -13.5040    0.0000 C   0  0
   26.0670  -13.9160    0.0000 C   0  0
   26.7820  -13.5040    0.0000 C   0  0
   27.4960  -13.9160    0.0000 C   0  0
   27.4960  -14.7410    0.0000 O   0  0
   33.2120  -11.4410    0.0000 C   0  0
   33.9260  -11.0290    0.0000 C   0  0
   33.9260  -10.2040    0.0000 C   0  0
   34.6410   -9.7910    0.0000 C   0  0
   35.3550  -10.2040    0.0000 C   0  0
   36.0700   -9.7910    0.0000 C   0  0
   36.7840  -10.2040    0.0000 C   0  0
   36.7840  -11.0290    0.0000 C   0  0
   37.4990  -11.4410    0.0000 C   0  0
   37.4990  -12.2660    0.0000 C   0  0
   36.7840  -12.6790    0.0000 C   0  0
   36.7840  -13.5040    0.0000 C   0  0
   36.0700  -13.9160    0.0000 C   0  0
   35.3550  -13.5040    0.0000 C   0  0
   34.6410  -13.9160    0.0000 C   0  0
   33.9260  -13.5040    0.0000 C   0  0
   33.2120  -13.9160    0.0000 C   0  0
   32.4970  -13.5040    0.0000 C   0  0
   31.7830  -13.9160    0.0000 C   0  0
   31.0680  -13.5040    0.0000 C   0  0
   31.0680  -12.6790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08082

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14763

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   15.6690  -10.3950    0.0000 C   0  0
   14.9550  -10.8070    0.0000 C   0  0  1  0  0  0
   14.2400  -10.3950    0.0000 C   0  0
   16.3840  -10.8070    0.0000 O   0  0
   13.5260  -10.8070    0.0000 O   0  0
   14.9550  -11.6320    0.0000 O   0  0
   17.0980  -10.3950    0.0000 P   0  0
   17.5110  -11.1090    0.0000 O   0  0
   16.6860   -9.6800    0.0000 O   0  5
   17.8130   -9.9820    0.0000 O   0  0
   18.5270  -10.3950    0.0000 C   0  0
   19.2420   -9.9820    0.0000 C   0  0
   19.9560  -10.3950    0.0000 N   0  3
   20.3690   -9.6800    0.0000 C   0  0
   20.6710  -10.8070    0.0000 C   0  0
   19.5440  -11.1090    0.0000 C   0  0
    7.0960  -14.5200    0.0000 C   0  0
    6.3810  -14.1070    0.0000 C   0  0
    6.3810  -13.2820    0.0000 C   0  0
    5.6670  -12.8700    0.0000 C   0  0
    5.6670  -12.0450    0.0000 C   0  0
    4.9520  -11.6320    0.0000 C   0  0
    4.9520  -10.8070    0.0000 C   0  0
    5.6670  -10.3950    0.0000 C   0  0
    6.3810  -10.8070    0.0000 C   0  0
    7.0960  -10.3950    0.0000 C   0  0
    7.8100  -10.8070    0.0000 C   0  0
    8.5250  -10.3950    0.0000 C   0  0
    9.2390  -10.8070    0.0000 C   0  0
    9.9540  -10.3950    0.0000 C   0  0
   10.6680  -10.8070    0.0000 C   0  0
   11.3820  -10.3950    0.0000 C   0  0
   12.0970  -10.8070    0.0000 C   0  0
   12.8110  -10.3950    0.0000 C   0  0
   12.8110   -9.5700    0.0000 O   0  0
   14.9550  -14.1070    0.0000 C   0  0
   14.9550  -13.2820    0.0000 C   0  0
   15.6690  -12.8700    0.0000 C   0  0
   16.3840  -13.2820    0.0000 C   0  0
   16.3840  -14.1070    0.0000 C   0  0
   17.0980  -14.5200    0.0000 C   0  0
   17.0980  -15.3450    0.0000 C   0  0
   16.3840  -15.7570    0.0000 C   0  0
   16.3840  -16.5820    0.0000 C   0  0
   15.6690  -16.9950    0.0000 C   0  0
   14.9550  -16.5820    0.0000 C   0  0
   14.2400  -16.9950    0.0000 C   0  0
   13.5260  -16.5820    0.0000 C   0  0
   13.5260  -15.7570    0.0000 C   0  0
   12.8110  -15.3450    0.0000 C   0  0
   12.8110  -14.5200    0.0000 C   0  0
   13.5260  -14.1070    0.0000 C   0  0
   13.5260  -13.2820    0.0000 C   0  0
   14.2400  -12.8700    0.0000 C   0  0
   14.2400  -12.0450    0.0000 C   0  0
   13.5260  -11.6320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))
LMGP01010844

> <Source_Id>
HMDB08083
LMGP01010844

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14764

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.1570  -13.3010    0.0000 C   0  0
   30.1570  -14.1260    0.0000 C   0  0  1  0  0  0
   29.4420  -14.5380    0.0000 C   0  0
   30.8710  -12.8880    0.0000 O   0  0
   28.7280  -14.1260    0.0000 O   0  0
   30.8710  -14.5380    0.0000 O   0  0
   30.8710  -12.0630    0.0000 P   0  0
   30.0460  -12.0630    0.0000 O   0  0
   31.6960  -12.0630    0.0000 O   0  5
   30.8710  -11.2380    0.0000 O   0  0
   31.5860  -10.8260    0.0000 C   0  0
   31.5860  -10.0010    0.0000 C   0  0
   32.3000   -9.5880    0.0000 N   0  3
   32.7130  -10.3030    0.0000 C   0  0
   31.8880   -8.8740    0.0000 C   0  0
   33.0150   -9.1760    0.0000 C   0  0
   25.1560  -15.3630    0.0000 C   0  0
   24.4410  -15.7760    0.0000 C   0  0
   23.7260  -15.3630    0.0000 C   0  0
   23.0120  -15.7760    0.0000 C   0  0
   22.2980  -15.3630    0.0000 C   0  0
   21.5830  -15.7760    0.0000 C   0  0
   20.8690  -15.3630    0.0000 C   0  0
   20.8690  -14.5380    0.0000 C   0  0
   21.5830  -14.1260    0.0000 C   0  0
   22.2980  -14.5380    0.0000 C   0  0
   23.0120  -14.1260    0.0000 C   0  0
   23.7260  -14.5380    0.0000 C   0  0
   24.4410  -14.1260    0.0000 C   0  0
   25.1560  -14.5380    0.0000 C   0  0
   25.8700  -14.1260    0.0000 C   0  0
   26.5840  -14.5380    0.0000 C   0  0
   27.2990  -14.1260    0.0000 C   0  0
   28.0130  -14.5380    0.0000 C   0  0
   28.0130  -15.3630    0.0000 O   0  0
   46.5900  -14.5380    0.0000 C   0  0
   45.8750  -14.1260    0.0000 C   0  0
   45.1610  -14.5380    0.0000 C   0  0
   44.4460  -14.1260    0.0000 C   0  0
   43.7320  -14.5380    0.0000 C   0  0
   43.0170  -14.1260    0.0000 C   0  0
   42.3030  -14.5380    0.0000 C   0  0
   41.5880  -14.1260    0.0000 C   0  0
   40.8740  -14.5380    0.0000 C   0  0
   40.1590  -14.1260    0.0000 C   0  0
   39.4450  -14.5380    0.0000 C   0  0
   38.7300  -14.1260    0.0000 C   0  0
   38.0160  -14.5380    0.0000 C   0  0
   37.3020  -14.1260    0.0000 C   0  0
   36.5870  -14.5380    0.0000 C   0  0
   35.8720  -14.1260    0.0000 C   0  0
   35.1580  -14.5380    0.0000 C   0  0
   34.4440  -14.1260    0.0000 C   0  0
   33.7290  -14.5380    0.0000 C   0  0
   33.0150  -14.1260    0.0000 C   0  0
   32.3000  -14.5380    0.0000 C   0  0
   31.5860  -14.1260    0.0000 C   0  0
   31.5860  -13.3010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:0)
LMGP01010845

> <Source_Id>
HMDB08084
LMGP01010845

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14765

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.4960   -7.0840    0.0000 C   0  0
   27.4960   -6.2580    0.0000 C   0  0  1  0  0  0
   26.7820   -5.8460    0.0000 C   0  0
   26.7820   -7.4960    0.0000 O   0  0
   26.0670   -6.2580    0.0000 O   0  0
   28.2100   -5.8460    0.0000 O   0  0
   26.7820   -8.3210    0.0000 P   0  0
   27.6070   -8.3210    0.0000 O   0  0
   25.9570   -8.3210    0.0000 O   0  5
   26.7820   -9.1460    0.0000 O   0  0
   26.0670   -9.5580    0.0000 C   0  0
   26.0670  -10.3840    0.0000 C   0  0
   25.3530  -10.7960    0.0000 N   0  3
   24.9400  -10.0820    0.0000 C   0  0
   25.7650  -11.5100    0.0000 C   0  0
   24.6380  -11.2080    0.0000 C   0  0
   19.6370   -9.9710    0.0000 C   0  0
   18.9220   -9.5580    0.0000 C   0  0
   18.9220   -8.7340    0.0000 C   0  0
   18.2080   -8.3210    0.0000 C   0  0
   18.2080   -7.4960    0.0000 C   0  0
   17.4930   -7.0840    0.0000 C   0  0
   17.4930   -6.2580    0.0000 C   0  0
   18.2080   -5.8460    0.0000 C   0  0
   18.9220   -6.2580    0.0000 C   0  0
   19.6370   -5.8460    0.0000 C   0  0
   20.3510   -6.2580    0.0000 C   0  0
   21.0660   -5.8460    0.0000 C   0  0
   21.7800   -6.2580    0.0000 C   0  0
   22.4950   -5.8460    0.0000 C   0  0
   23.2090   -6.2580    0.0000 C   0  0
   23.9240   -5.8460    0.0000 C   0  0
   24.6380   -6.2580    0.0000 C   0  0
   25.3530   -5.8460    0.0000 C   0  0
   25.3530   -5.0210    0.0000 O   0  0
   35.3550   -0.8960    0.0000 C   0  0
   36.0700   -1.3080    0.0000 C   0  0
   36.0700   -2.1340    0.0000 C   0  0
   36.7840   -2.5460    0.0000 C   0  0
   36.7840   -3.3710    0.0000 C   0  0
   37.4990   -3.7840    0.0000 C   0  0
   37.4990   -4.6080    0.0000 C   0  0
   38.2130   -5.0210    0.0000 C   0  0
   38.2130   -5.8460    0.0000 C   0  0
   37.4990   -6.2580    0.0000 C   0  0
   36.7840   -5.8460    0.0000 C   0  0
   36.0700   -6.2580    0.0000 C   0  0
   35.3550   -5.8460    0.0000 C   0  0
   34.6410   -6.2580    0.0000 C   0  0
   33.9260   -5.8460    0.0000 C   0  0
   33.2120   -6.2580    0.0000 C   0  0
   32.4970   -5.8460    0.0000 C   0  0
   31.7830   -6.2580    0.0000 C   0  0
   31.0680   -5.8460    0.0000 C   0  0
   30.3540   -6.2580    0.0000 C   0  0
   29.6390   -5.8460    0.0000 C   0  0
   28.9250   -6.2580    0.0000 C   0  0
   28.9250   -7.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:1(13Z))

> <Source_Id>
HMDB08085

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14766

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   28.4110   -7.9290    0.0000 C   0  0
   28.4110   -7.1040    0.0000 C   0  0  1  0  0  0
   27.6960   -6.6920    0.0000 C   0  0
   27.6960   -8.3420    0.0000 O   0  0
   26.9820   -7.1040    0.0000 O   0  0
   29.1250   -6.6920    0.0000 O   0  0
   27.6960   -9.1670    0.0000 P   0  0
   28.5210   -9.1670    0.0000 O   0  0
   26.8710   -9.1670    0.0000 O   0  5
   27.6960   -9.9920    0.0000 O   0  0
   26.9820  -10.4040    0.0000 C   0  0
   26.9820  -11.2290    0.0000 C   0  0
   26.2680  -11.6420    0.0000 N   0  3
   25.8550  -10.9270    0.0000 C   0  0
   26.6800  -12.3560    0.0000 C   0  0
   25.5530  -12.0540    0.0000 C   0  0
   20.5520  -10.8170    0.0000 C   0  0
   19.8370  -10.4040    0.0000 C   0  0
   19.8370   -9.5790    0.0000 C   0  0
   19.1230   -9.1670    0.0000 C   0  0
   19.1230   -8.3420    0.0000 C   0  0
   18.4080   -7.9290    0.0000 C   0  0
   18.4080   -7.1040    0.0000 C   0  0
   19.1230   -6.6920    0.0000 C   0  0
   19.8370   -7.1040    0.0000 C   0  0
   20.5520   -6.6920    0.0000 C   0  0
   21.2660   -7.1040    0.0000 C   0  0
   21.9810   -6.6920    0.0000 C   0  0
   22.6950   -7.1040    0.0000 C   0  0
   23.4100   -6.6920    0.0000 C   0  0
   24.1240   -7.1040    0.0000 C   0  0
   24.8380   -6.6920    0.0000 C   0  0
   25.5530   -7.1040    0.0000 C   0  0
   26.2680   -6.6920    0.0000 C   0  0
   26.2680   -5.8670    0.0000 O   0  0
   36.2700   -4.2170    0.0000 C   0  0
   36.9840   -4.6290    0.0000 C   0  0
   37.6990   -4.2170    0.0000 C   0  0
   38.4140   -4.6290    0.0000 C   0  0
   39.1280   -4.2170    0.0000 C   0  0
   39.8420   -4.6290    0.0000 C   0  0
   39.8420   -5.4540    0.0000 C   0  0
   39.1280   -5.8670    0.0000 C   0  0
   39.1280   -6.6920    0.0000 C   0  0
   38.4140   -7.1040    0.0000 C   0  0
   37.6990   -6.6920    0.0000 C   0  0
   36.9840   -7.1040    0.0000 C   0  0
   36.2700   -6.6920    0.0000 C   0  0
   35.5560   -7.1040    0.0000 C   0  0
   34.8410   -6.6920    0.0000 C   0  0
   34.1270   -7.1040    0.0000 C   0  0
   33.4120   -6.6920    0.0000 C   0  0
   32.6980   -7.1040    0.0000 C   0  0
   31.9830   -6.6920    0.0000 C   0  0
   31.2690   -7.1040    0.0000 C   0  0
   30.5540   -6.6920    0.0000 C   0  0
   29.8400   -7.1040    0.0000 C   0  0
   29.8400   -7.9290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08086

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14767

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.5010   -7.2080    0.0000 C   0  0
   27.5010   -6.3830    0.0000 C   0  0  1  0  0  0
   26.7870   -5.9710    0.0000 C   0  0
   26.7870   -7.6210    0.0000 O   0  0
   26.0720   -6.3830    0.0000 O   0  0
   28.2160   -5.9710    0.0000 O   0  0
   26.7870   -8.4460    0.0000 P   0  0
   27.6120   -8.4460    0.0000 O   0  0
   25.9620   -8.4460    0.0000 O   0  5
   26.7870   -9.2710    0.0000 O   0  0
   26.0720   -9.6830    0.0000 C   0  0
   26.0720  -10.5080    0.0000 C   0  0
   25.3580  -10.9210    0.0000 N   0  3
   24.9450  -10.2060    0.0000 C   0  0
   25.7700  -11.6350    0.0000 C   0  0
   24.6430  -11.3330    0.0000 C   0  0
   19.6420  -10.0960    0.0000 C   0  0
   18.9280   -9.6830    0.0000 C   0  0
   18.9280   -8.8580    0.0000 C   0  0
   18.2130   -8.4460    0.0000 C   0  0
   18.2130   -7.6210    0.0000 C   0  0
   17.4990   -7.2080    0.0000 C   0  0
   17.4990   -6.3830    0.0000 C   0  0
   18.2130   -5.9710    0.0000 C   0  0
   18.9280   -6.3830    0.0000 C   0  0
   19.6420   -5.9710    0.0000 C   0  0
   20.3560   -6.3830    0.0000 C   0  0
   21.0710   -5.9710    0.0000 C   0  0
   21.7850   -6.3830    0.0000 C   0  0
   22.5000   -5.9710    0.0000 C   0  0
   23.2140   -6.3830    0.0000 C   0  0
   23.9290   -5.9710    0.0000 C   0  0
   24.6430   -6.3830    0.0000 C   0  0
   25.3580   -5.9710    0.0000 C   0  0
   25.3580   -5.1460    0.0000 O   0  0
   33.2170   -4.7330    0.0000 C   0  0
   32.5020   -5.1460    0.0000 C   0  0
   31.7880   -4.7330    0.0000 C   0  0
   31.7880   -3.9080    0.0000 C   0  0
   31.0740   -3.4960    0.0000 C   0  0
   31.0740   -2.6710    0.0000 C   0  0
   31.7880   -2.2580    0.0000 C   0  0
   32.5020   -2.6710    0.0000 C   0  0
   33.2170   -2.2580    0.0000 C   0  0
   33.9310   -2.6710    0.0000 C   0  0
   33.9310   -3.4960    0.0000 C   0  0
   34.6460   -3.9080    0.0000 C   0  0
   34.6460   -4.7330    0.0000 C   0  0
   33.9310   -5.1460    0.0000 C   0  0
   33.9310   -5.9710    0.0000 C   0  0
   33.2170   -6.3830    0.0000 C   0  0
   32.5020   -5.9710    0.0000 C   0  0
   31.7880   -6.3830    0.0000 C   0  0
   31.0740   -5.9710    0.0000 C   0  0
   30.3590   -6.3830    0.0000 C   0  0
   29.6450   -5.9710    0.0000 C   0  0
   28.9300   -6.3830    0.0000 C   0  0
   28.9300   -7.2080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08087

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14768

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   14.4890  -10.9610    0.0000 C   0  0
   13.7740  -11.3740    0.0000 C   0  0  1  0  0  0
   13.0600  -10.9610    0.0000 C   0  0
   15.2030  -11.3740    0.0000 O   0  0
   12.3450  -11.3740    0.0000 O   0  0
   13.7740  -12.1990    0.0000 O   0  0
   15.9180  -10.9610    0.0000 P   0  0
   16.3300  -11.6760    0.0000 O   0  0
   15.5050  -10.2470    0.0000 O   0  5
   16.6320  -10.5490    0.0000 O   0  0
   17.3470  -10.9610    0.0000 C   0  0
   18.0610  -10.5490    0.0000 C   0  0
   18.7760  -10.9610    0.0000 N   0  3
   19.1880  -10.2470    0.0000 C   0  0
   19.4900  -11.3740    0.0000 C   0  0
   18.3630  -11.6760    0.0000 C   0  0
    0.1990  -12.6110    0.0000 C   0  0
    0.9140  -12.1990    0.0000 C   0  0
    1.6280  -12.6110    0.0000 C   0  0
    2.3430  -12.1990    0.0000 C   0  0
    3.0570  -12.6110    0.0000 C   0  0
    3.7720  -12.1990    0.0000 C   0  0
    3.7720  -11.3740    0.0000 C   0  0
    4.4860  -10.9610    0.0000 C   0  0
    5.2010  -11.3740    0.0000 C   0  0
    5.9150  -10.9610    0.0000 C   0  0
    6.6300  -11.3740    0.0000 C   0  0
    7.3440  -10.9610    0.0000 C   0  0
    8.0580  -11.3740    0.0000 C   0  0
    8.7730  -10.9610    0.0000 C   0  0
    9.4880  -11.3740    0.0000 C   0  0
   10.2020  -10.9610    0.0000 C   0  0
   10.9160  -11.3740    0.0000 C   0  0
   11.6310  -10.9610    0.0000 C   0  0
   11.6310  -10.1360    0.0000 O   0  0
   13.7740  -19.6240    0.0000 C   0  0
   13.7740  -18.7990    0.0000 C   0  0
   13.0600  -18.3860    0.0000 C   0  0
   13.0600  -17.5610    0.0000 C   0  0
   12.3450  -17.1490    0.0000 C   0  0
   12.3450  -16.3240    0.0000 C   0  0
   13.0600  -15.9110    0.0000 C   0  0
   13.7740  -16.3240    0.0000 C   0  0
   14.4890  -15.9110    0.0000 C   0  0
   15.2030  -16.3240    0.0000 C   0  0
   15.2030  -17.1490    0.0000 C   0  0
   15.9180  -17.5610    0.0000 C   0  0
   16.6320  -17.1490    0.0000 C   0  0
   16.6320  -16.3240    0.0000 C   0  0
   17.3470  -15.9110    0.0000 C   0  0
   17.3470  -15.0860    0.0000 C   0  0
   16.6320  -14.6740    0.0000 C   0  0
   15.9180  -15.0860    0.0000 C   0  0
   15.2030  -14.6740    0.0000 C   0  0
   15.2030  -13.8490    0.0000 C   0  0
   14.4890  -13.4360    0.0000 C   0  0
   14.4890  -12.6110    0.0000 C   0  0
   15.2030  -12.1990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08088

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14769

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.6020   -6.9180    0.0000 C   0  0
   27.6020   -6.0930    0.0000 C   0  0  1  0  0  0
   26.8880   -5.6810    0.0000 C   0  0
   26.8880   -7.3310    0.0000 O   0  0
   26.1730   -6.0930    0.0000 O   0  0
   28.3170   -5.6810    0.0000 O   0  0
   26.8880   -8.1560    0.0000 P   0  0
   27.7130   -8.1560    0.0000 O   0  0
   26.0630   -8.1560    0.0000 O   0  5
   26.8880   -8.9810    0.0000 O   0  0
   26.1730   -9.3930    0.0000 C   0  0
   26.1730  -10.2180    0.0000 C   0  0
   25.4590  -10.6310    0.0000 N   0  3
   25.0460   -9.9160    0.0000 C   0  0
   25.8720  -11.3450    0.0000 C   0  0
   24.7440  -11.0430    0.0000 C   0  0
   19.7430   -9.8060    0.0000 C   0  0
   19.0290   -9.3930    0.0000 C   0  0
   19.0290   -8.5680    0.0000 C   0  0
   18.3140   -8.1560    0.0000 C   0  0
   18.3140   -7.3310    0.0000 C   0  0
   17.6000   -6.9180    0.0000 C   0  0
   17.6000   -6.0930    0.0000 C   0  0
   18.3140   -5.6810    0.0000 C   0  0
   19.0290   -6.0930    0.0000 C   0  0
   19.7430   -5.6810    0.0000 C   0  0
   20.4580   -6.0930    0.0000 C   0  0
   21.1720   -5.6810    0.0000 C   0  0
   21.8870   -6.0930    0.0000 C   0  0
   22.6010   -5.6810    0.0000 C   0  0
   23.3160   -6.0930    0.0000 C   0  0
   24.0300   -5.6810    0.0000 C   0  0
   24.7440   -6.0930    0.0000 C   0  0
   25.4590   -5.6810    0.0000 C   0  0
   25.4590   -4.8560    0.0000 O   0  0
   31.8890   -4.4430    0.0000 C   0  0
   31.1750   -4.8560    0.0000 C   0  0
   30.4600   -4.4430    0.0000 C   0  0
   30.4600   -3.6180    0.0000 C   0  0
   31.1750   -3.2060    0.0000 C   0  0
   31.1750   -2.3810    0.0000 C   0  0
   31.8890   -1.9680    0.0000 C   0  0
   32.6040   -2.3810    0.0000 C   0  0
   33.3180   -1.9680    0.0000 C   0  0
   34.0330   -2.3810    0.0000 C   0  0
   34.0330   -3.2060    0.0000 C   0  0
   34.7470   -3.6180    0.0000 C   0  0
   34.7470   -4.4430    0.0000 C   0  0
   34.0330   -4.8560    0.0000 C   0  0
   34.0330   -5.6810    0.0000 C   0  0
   33.3180   -6.0930    0.0000 C   0  0
   32.6040   -5.6810    0.0000 C   0  0
   31.8890   -6.0930    0.0000 C   0  0
   31.1750   -5.6810    0.0000 C   0  0
   30.4600   -6.0930    0.0000 C   0  0
   29.7460   -5.6810    0.0000 C   0  0
   29.0310   -6.0930    0.0000 C   0  0
   29.0310   -6.9180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))
LMGP01010846

> <Source_Id>
HMDB08089
LMGP01010846

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14770

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   14.4440  -10.9930    0.0000 C   0  0
   13.7290  -11.4060    0.0000 C   0  0  1  0  0  0
   13.0150  -10.9930    0.0000 C   0  0
   15.1580  -11.4060    0.0000 O   0  0
   12.3000  -11.4060    0.0000 O   0  0
   13.7290  -12.2310    0.0000 O   0  0
   15.8720  -10.9930    0.0000 P   0  0
   16.2850  -11.7080    0.0000 O   0  0
   15.4600  -10.2790    0.0000 O   0  5
   16.5870  -10.5810    0.0000 O   0  0
   17.3010  -10.9930    0.0000 C   0  0
   18.0160  -10.5810    0.0000 C   0  0
   18.7300  -10.9930    0.0000 N   0  3
   19.1430  -10.2790    0.0000 C   0  0
   19.4450  -11.4060    0.0000 C   0  0
   18.3180  -11.7080    0.0000 C   0  0
    0.1540  -12.6430    0.0000 C   0  0
    0.8690  -12.2310    0.0000 C   0  0
    1.5830  -12.6430    0.0000 C   0  0
    2.2980  -12.2310    0.0000 C   0  0
    3.0120  -12.6430    0.0000 C   0  0
    3.7260  -12.2310    0.0000 C   0  0
    3.7260  -11.4060    0.0000 C   0  0
    4.4410  -10.9930    0.0000 C   0  0
    5.1550  -11.4060    0.0000 C   0  0
    5.8700  -10.9930    0.0000 C   0  0
    6.5840  -11.4060    0.0000 C   0  0
    7.2990  -10.9930    0.0000 C   0  0
    8.0130  -11.4060    0.0000 C   0  0
    8.7280  -10.9930    0.0000 C   0  0
    9.4420  -11.4060    0.0000 C   0  0
   10.1570  -10.9930    0.0000 C   0  0
   10.8710  -11.4060    0.0000 C   0  0
   11.5860  -10.9930    0.0000 C   0  0
   11.5860  -10.1680    0.0000 O   0  0
   12.3000  -19.6560    0.0000 C   0  0
   12.3000  -18.8310    0.0000 C   0  0
   11.5860  -18.4180    0.0000 C   0  0
   11.5860  -17.5930    0.0000 C   0  0
   12.3000  -17.1810    0.0000 C   0  0
   12.3000  -16.3560    0.0000 C   0  0
   13.0150  -15.9430    0.0000 C   0  0
   13.7290  -16.3560    0.0000 C   0  0
   14.4440  -15.9430    0.0000 C   0  0
   15.1580  -16.3560    0.0000 C   0  0
   15.1580  -17.1810    0.0000 C   0  0
   15.8720  -17.5930    0.0000 C   0  0
   16.5870  -17.1810    0.0000 C   0  0
   16.5870  -16.3560    0.0000 C   0  0
   17.3010  -15.9430    0.0000 C   0  0
   17.3010  -15.1180    0.0000 C   0  0
   16.5870  -14.7060    0.0000 C   0  0
   15.8720  -15.1180    0.0000 C   0  0
   15.1580  -14.7060    0.0000 C   0  0
   15.1580  -13.8810    0.0000 C   0  0
   14.4440  -13.4680    0.0000 C   0  0
   14.4440  -12.6430    0.0000 C   0  0
   15.1580  -12.2310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010847

> <Source_Id>
HMDB08090
LMGP01010847

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14771

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   30.9760  -13.9710    0.0000 C   0  0
   30.9760  -14.7960    0.0000 C   0  0  1  0  0  0
   30.2620  -15.2080    0.0000 C   0  0
   31.6910  -13.5580    0.0000 O   0  0
   29.5470  -14.7960    0.0000 O   0  0
   31.6910  -15.2080    0.0000 O   0  0
   31.6910  -12.7340    0.0000 P   0  0
   30.8660  -12.7340    0.0000 O   0  0
   32.5160  -12.7340    0.0000 O   0  5
   31.6910  -11.9080    0.0000 O   0  0
   32.4050  -11.4960    0.0000 C   0  0
   32.4050  -10.6710    0.0000 C   0  0
   33.1200  -10.2580    0.0000 N   0  3
   33.5320  -10.9730    0.0000 C   0  0
   32.7070   -9.5440    0.0000 C   0  0
   33.8340   -9.8460    0.0000 C   0  0
   25.9750  -16.0340    0.0000 C   0  0
   25.2610  -16.4460    0.0000 C   0  0
   24.5460  -16.0340    0.0000 C   0  0
   23.8320  -16.4460    0.0000 C   0  0
   23.1170  -16.0340    0.0000 C   0  0
   22.4030  -16.4460    0.0000 C   0  0
   21.6880  -16.0340    0.0000 C   0  0
   21.6880  -15.2080    0.0000 C   0  0
   22.4030  -14.7960    0.0000 C   0  0
   23.1170  -15.2080    0.0000 C   0  0
   23.8320  -14.7960    0.0000 C   0  0
   24.5460  -15.2080    0.0000 C   0  0
   25.2610  -14.7960    0.0000 C   0  0
   25.9750  -15.2080    0.0000 C   0  0
   26.6900  -14.7960    0.0000 C   0  0
   27.4040  -15.2080    0.0000 C   0  0
   28.1180  -14.7960    0.0000 C   0  0
   28.8330  -15.2080    0.0000 C   0  0
   28.8330  -16.0340    0.0000 O   0  0
   48.8380  -15.2080    0.0000 C   0  0
   48.1240  -14.7960    0.0000 C   0  0
   47.4090  -15.2080    0.0000 C   0  0
   46.6950  -14.7960    0.0000 C   0  0
   45.9800  -15.2080    0.0000 C   0  0
   45.2660  -14.7960    0.0000 C   0  0
   44.5510  -15.2080    0.0000 C   0  0
   43.8370  -14.7960    0.0000 C   0  0
   43.1220  -15.2080    0.0000 C   0  0
   42.4080  -14.7960    0.0000 C   0  0
   41.6930  -15.2080    0.0000 C   0  0
   40.9790  -14.7960    0.0000 C   0  0
   40.2640  -15.2080    0.0000 C   0  0
   39.5500  -14.7960    0.0000 C   0  0
   38.8360  -15.2080    0.0000 C   0  0
   38.1210  -14.7960    0.0000 C   0  0
   37.4070  -15.2080    0.0000 C   0  0
   36.6920  -14.7960    0.0000 C   0  0
   35.9780  -15.2080    0.0000 C   0  0
   35.2630  -14.7960    0.0000 C   0  0
   34.5490  -15.2080    0.0000 C   0  0
   33.8340  -14.7960    0.0000 C   0  0
   33.1200  -15.2080    0.0000 C   0  0
   32.4050  -14.7960    0.0000 C   0  0
   32.4050  -13.9710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/24:0)

> <Source_Id>
HMDB08091

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14772

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   28.8480   -6.3510    0.0000 C   0  0
   28.8480   -5.5260    0.0000 C   0  0  1  0  0  0
   28.1340   -5.1130    0.0000 C   0  0
   28.1340   -6.7630    0.0000 O   0  0
   27.4190   -5.5260    0.0000 O   0  0
   29.5620   -5.1130    0.0000 O   0  0
   28.1340   -7.5880    0.0000 P   0  0
   28.9590   -7.5880    0.0000 O   0  0
   27.3090   -7.5880    0.0000 O   0  5
   28.1340   -8.4130    0.0000 O   0  0
   27.4190   -8.8260    0.0000 C   0  0
   27.4190   -9.6510    0.0000 C   0  0
   26.7050  -10.0630    0.0000 N   0  3
   26.2920   -9.3490    0.0000 C   0  0
   27.1170  -10.7780    0.0000 C   0  0
   25.9900  -10.4760    0.0000 C   0  0
   20.9890   -9.2380    0.0000 C   0  0
   20.2740   -8.8260    0.0000 C   0  0
   20.2740   -8.0010    0.0000 C   0  0
   19.5600   -7.5880    0.0000 C   0  0
   19.5600   -6.7630    0.0000 C   0  0
   18.8460   -6.3510    0.0000 C   0  0
   18.8460   -5.5260    0.0000 C   0  0
   19.5600   -5.1130    0.0000 C   0  0
   20.2740   -5.5260    0.0000 C   0  0
   20.9890   -5.1130    0.0000 C   0  0
   21.7030   -5.5260    0.0000 C   0  0
   22.4180   -5.1130    0.0000 C   0  0
   23.1320   -5.5260    0.0000 C   0  0
   23.8470   -5.1130    0.0000 C   0  0
   24.5610   -5.5260    0.0000 C   0  0
   25.2760   -5.1130    0.0000 C   0  0
   25.9900   -5.5260    0.0000 C   0  0
   26.7050   -5.1130    0.0000 C   0  0
   26.7050   -4.2880    0.0000 O   0  0
   38.1360   -0.1630    0.0000 C   0  0
   38.8510   -0.5760    0.0000 C   0  0
   38.8510   -1.4010    0.0000 C   0  0
   39.5650   -1.8130    0.0000 C   0  0
   39.5650   -2.6380    0.0000 C   0  0
   40.2800   -3.0510    0.0000 C   0  0
   40.2800   -3.8760    0.0000 C   0  0
   40.9940   -4.2880    0.0000 C   0  0
   40.9940   -5.1130    0.0000 C   0  0
   40.2800   -5.5260    0.0000 C   0  0
   39.5650   -5.1130    0.0000 C   0  0
   38.8510   -5.5260    0.0000 C   0  0
   38.1360   -5.1130    0.0000 C   0  0
   37.4220   -5.5260    0.0000 C   0  0
   36.7070   -5.1130    0.0000 C   0  0
   35.9930   -5.5260    0.0000 C   0  0
   35.2780   -5.1130    0.0000 C   0  0
   34.5640   -5.5260    0.0000 C   0  0
   33.8490   -5.1130    0.0000 C   0  0
   33.1350   -5.5260    0.0000 C   0  0
   32.4200   -5.1130    0.0000 C   0  0
   31.7060   -5.5260    0.0000 C   0  0
   30.9920   -5.1130    0.0000 C   0  0
   30.2770   -5.5260    0.0000 C   0  0
   30.2770   -6.3510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/24:1(15Z))

> <Source_Id>
HMDB08092

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14773

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   14.8990  -10.7480    0.0000 C   0  0
   14.1850  -11.1600    0.0000 C   0  0
   13.4700  -10.7480    0.0000 C   0  0
   15.6140  -11.1600    0.0000 O   0  0
   12.7560  -11.1600    0.0000 O   0  0
   14.1850  -11.9850    0.0000 O   0  0
   16.3280  -10.7480    0.0000 P   0  0
   16.7400  -11.4620    0.0000 O   0  0
   15.9160  -10.0330    0.0000 O   0  5
   17.0420  -10.3350    0.0000 O   0  0
   17.7570  -10.7480    0.0000 C   0  0
   18.4710  -10.3350    0.0000 C   0  0
   19.1860  -10.7480    0.0000 N   0  3
   19.5980  -10.0330    0.0000 C   0  0
   19.9000  -11.1600    0.0000 C   0  0
   18.7730  -11.4620    0.0000 C   0  0
    6.3250  -14.8730    0.0000 C   0  0
    5.6110  -14.4600    0.0000 C   0  0
    5.6110  -13.6350    0.0000 C   0  0
    4.8960  -13.2230    0.0000 C   0  0
    4.8960  -12.3980    0.0000 C   0  0
    4.1820  -11.9850    0.0000 C   0  0
    4.1820  -11.1600    0.0000 C   0  0
    4.8960  -10.7480    0.0000 C   0  0
    5.6110  -11.1600    0.0000 C   0  0
    6.3250  -10.7480    0.0000 C   0  0
    7.0400  -11.1600    0.0000 C   0  0
    7.7540  -10.7480    0.0000 C   0  0
    8.4690  -11.1600    0.0000 C   0  0
    9.1830  -10.7480    0.0000 C   0  0
    9.8980  -11.1600    0.0000 C   0  0
   10.6120  -10.7480    0.0000 C   0  0
   11.3270  -11.1600    0.0000 C   0  0
   12.0410  -10.7480    0.0000 C   0  0
   12.0410   -9.9230    0.0000 O   0  0
   13.4700  -12.3980    0.0000 C   0  0
   13.4700  -13.2230    0.0000 C   0  0
   14.1850  -13.6350    0.0000 C   0  0
   14.1850  -14.4600    0.0000 C   0  0
   14.8990  -14.8730    0.0000 C   0  0
   14.8990  -15.6980    0.0000 C   0  0
   15.6140  -16.1100    0.0000 C   0  0
   15.6140  -16.9350    0.0000 C   0  0
   16.3280  -17.3480    0.0000 C   0  0
   16.3280  -18.1730    0.0000 C   0  0
   17.0420  -18.5850    0.0000 C   0  0
   17.0420  -19.4100    0.0000 C   0  0
   17.7570  -19.8230    0.0000 C   0  0
   17.7570  -20.6480    0.0000 C   0  0
   18.4710  -21.0600    0.0000 C   0  0
   18.4710  -21.8850    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/dm16:0)

> <Source_Id>
HMDB08093

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14774

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   13.9810  -10.5860    0.0000 C   0  0
   13.2670  -10.9980    0.0000 C   0  0
   12.5520  -10.5860    0.0000 C   0  0
   14.6960  -10.9980    0.0000 O   0  0
   11.8380  -10.9980    0.0000 O   0  0
   13.2670  -11.8230    0.0000 O   0  0
   15.4100  -10.5860    0.0000 P   0  0
   15.8220  -11.3000    0.0000 O   0  0
   14.9980   -9.8710    0.0000 O   0  5
   16.1250  -10.1730    0.0000 O   0  0
   16.8390  -10.5860    0.0000 C   0  0
   17.5530  -10.1730    0.0000 C   0  0
   18.2680  -10.5860    0.0000 N   0  3
   18.6800   -9.8710    0.0000 C   0  0
   18.9820  -10.9980    0.0000 C   0  0
   17.8550  -11.3000    0.0000 C   0  0
    5.4070  -14.7110    0.0000 C   0  0
    4.6930  -14.2980    0.0000 C   0  0
    4.6930  -13.4730    0.0000 C   0  0
    3.9780  -13.0610    0.0000 C   0  0
    3.9780  -12.2360    0.0000 C   0  0
    3.2640  -11.8230    0.0000 C   0  0
    3.2640  -10.9980    0.0000 C   0  0
    3.9780  -10.5860    0.0000 C   0  0
    4.6930  -10.9980    0.0000 C   0  0
    5.4070  -10.5860    0.0000 C   0  0
    6.1220  -10.9980    0.0000 C   0  0
    6.8360  -10.5860    0.0000 C   0  0
    7.5510  -10.9980    0.0000 C   0  0
    8.2650  -10.5860    0.0000 C   0  0
    8.9800  -10.9980    0.0000 C   0  0
    9.6940  -10.5860    0.0000 C   0  0
   10.4090  -10.9980    0.0000 C   0  0
   11.1230  -10.5860    0.0000 C   0  0
   11.1230   -9.7610    0.0000 O   0  0
   12.5520  -12.2360    0.0000 C   0  0
   12.5520  -13.0610    0.0000 C   0  0
   13.2670  -13.4730    0.0000 C   0  0
   13.2670  -14.2980    0.0000 C   0  0
   13.9810  -14.7110    0.0000 C   0  0
   13.9810  -15.5360    0.0000 C   0  0
   14.6960  -15.9480    0.0000 C   0  0
   14.6960  -16.7730    0.0000 C   0  0
   15.4100  -17.1860    0.0000 C   0  0
   15.4100  -18.0110    0.0000 C   0  0
   16.1250  -18.4230    0.0000 C   0  0
   16.1250  -19.2480    0.0000 C   0  0
   16.8390  -19.6610    0.0000 C   0  0
   16.8390  -20.4860    0.0000 C   0  0
   17.5530  -20.8980    0.0000 C   0  0
   17.5530  -21.7230    0.0000 C   0  0
   18.2680  -22.1360    0.0000 C   0  0
   18.2680  -22.9610    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/dm18:0)

> <Source_Id>
HMDB08094

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14775

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   14.2850  -12.4110    0.0000 C   0  0
   13.5700  -12.8240    0.0000 C   0  0
   12.8560  -12.4110    0.0000 C   0  0
   14.9990  -12.8240    0.0000 O   0  0
   12.1410  -12.8240    0.0000 O   0  0
   13.5700  -13.6490    0.0000 O   0  0
   15.7140  -12.4110    0.0000 P   0  0
   16.1260  -13.1260    0.0000 O   0  0
   15.3010  -11.6970    0.0000 O   0  5
   16.4280  -11.9990    0.0000 O   0  0
   17.1430  -12.4110    0.0000 C   0  0
   17.8570  -11.9990    0.0000 C   0  0
   18.5720  -12.4110    0.0000 N   0  3
   18.9840  -11.6970    0.0000 C   0  0
   19.2860  -12.8240    0.0000 C   0  0
   18.1590  -13.1260    0.0000 C   0  0
    5.7110  -16.5360    0.0000 C   0  0
    4.9970  -16.1240    0.0000 C   0  0
    4.9970  -15.2990    0.0000 C   0  0
    4.2820  -14.8860    0.0000 C   0  0
    4.2820  -14.0610    0.0000 C   0  0
    3.5680  -13.6490    0.0000 C   0  0
    3.5680  -12.8240    0.0000 C   0  0
    4.2820  -12.4110    0.0000 C   0  0
    4.9970  -12.8240    0.0000 C   0  0
    5.7110  -12.4110    0.0000 C   0  0
    6.4260  -12.8240    0.0000 C   0  0
    7.1400  -12.4110    0.0000 C   0  0
    7.8540  -12.8240    0.0000 C   0  0
    8.5690  -12.4110    0.0000 C   0  0
    9.2830  -12.8240    0.0000 C   0  0
    9.9980  -12.4110    0.0000 C   0  0
   10.7120  -12.8240    0.0000 C   0  0
   11.4270  -12.4110    0.0000 C   0  0
   11.4270  -11.5860    0.0000 O   0  0
   12.8560  -14.0610    0.0000 C   0  0
   12.8560  -14.8860    0.0000 C   0  0
   13.5700  -15.2990    0.0000 C   0  0
   14.2850  -14.8860    0.0000 C   0  0
   14.9990  -15.2990    0.0000 C   0  0
   15.7140  -14.8860    0.0000 C   0  0
   16.4280  -15.2990    0.0000 C   0  0
   17.1430  -14.8860    0.0000 C   0  0
   17.8570  -15.2990    0.0000 C   0  0
   18.5720  -14.8860    0.0000 C   0  0
   19.2860  -15.2990    0.0000 C   0  0
   19.2860  -16.1240    0.0000 C   0  0
   18.5720  -16.5360    0.0000 C   0  0
   17.8570  -16.1240    0.0000 C   0  0
   17.1430  -16.5360    0.0000 C   0  0
   16.4280  -16.1240    0.0000 C   0  0
   15.7140  -16.5360    0.0000 C   0  0
   14.9990  -16.1240    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/dm18:1(11Z))

> <Source_Id>
HMDB08095

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14776

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   14.7920  -12.2140    0.0000 C   0  0
   14.0780  -12.6270    0.0000 C   0  0
   13.3630  -12.2140    0.0000 C   0  0
   15.5070  -12.6270    0.0000 O   0  0
   12.6490  -12.6270    0.0000 O   0  0
   14.0780  -13.4520    0.0000 O   0  0
   16.2210  -12.2140    0.0000 P   0  0
   16.6340  -12.9290    0.0000 O   0  0
   15.8090  -11.5000    0.0000 O   0  5
   16.9360  -11.8020    0.0000 O   0  0
   17.6500  -12.2140    0.0000 C   0  0
   18.3640  -11.8020    0.0000 C   0  0
   19.0790  -12.2140    0.0000 N   0  3
   19.4920  -11.5000    0.0000 C   0  0
   19.7930  -12.6270    0.0000 C   0  0
   18.6660  -12.9290    0.0000 C   0  0
    6.2180  -16.3390    0.0000 C   0  0
    5.5040  -15.9270    0.0000 C   0  0
    5.5040  -15.1020    0.0000 C   0  0
    4.7900  -14.6890    0.0000 C   0  0
    4.7900  -13.8640    0.0000 C   0  0
    4.0750  -13.4520    0.0000 C   0  0
    4.0750  -12.6270    0.0000 C   0  0
    4.7900  -12.2140    0.0000 C   0  0
    5.5040  -12.6270    0.0000 C   0  0
    6.2180  -12.2140    0.0000 C   0  0
    6.9330  -12.6270    0.0000 C   0  0
    7.6470  -12.2140    0.0000 C   0  0
    8.3620  -12.6270    0.0000 C   0  0
    9.0760  -12.2140    0.0000 C   0  0
    9.7910  -12.6270    0.0000 C   0  0
   10.5050  -12.2140    0.0000 C   0  0
   11.2200  -12.6270    0.0000 C   0  0
   11.9340  -12.2140    0.0000 C   0  0
   11.9340  -11.3890    0.0000 O   0  0
   13.3630  -13.8640    0.0000 C   0  0
   13.3630  -14.6890    0.0000 C   0  0
   14.0780  -15.1020    0.0000 C   0  0
   14.7920  -14.6890    0.0000 C   0  0
   15.5070  -15.1020    0.0000 C   0  0
   16.2210  -14.6890    0.0000 C   0  0
   16.9360  -15.1020    0.0000 C   0  0
   17.6500  -14.6890    0.0000 C   0  0
   18.3640  -15.1020    0.0000 C   0  0
   18.3640  -15.9270    0.0000 C   0  0
   17.6500  -16.3390    0.0000 C   0  0
   16.9360  -15.9270    0.0000 C   0  0
   16.2210  -16.3390    0.0000 C   0  0
   15.5070  -15.9270    0.0000 C   0  0
   14.7920  -16.3390    0.0000 C   0  0
   14.0780  -15.9270    0.0000 C   0  0
   13.3630  -16.3390    0.0000 C   0  0
   12.6490  -15.9270    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(11Z)/dm18:1(9Z))

> <Source_Id>
HMDB08096

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(11Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14777

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   27.9540  -10.0610    0.0000 C   0  0
   27.9540  -10.8860    0.0000 C   0  0  1  0  0  0
   27.2400  -11.2990    0.0000 C   0  0
   28.6690   -9.6490    0.0000 O   0  0
   26.5250  -10.8860    0.0000 O   0  0
   28.6690  -11.2990    0.0000 O   0  0
   28.6690   -8.8240    0.0000 P   0  0
   27.8440   -8.8240    0.0000 O   0  0
   29.4940   -8.8240    0.0000 O   0  5
   28.6690   -7.9990    0.0000 O   0  0
   29.3830   -7.5860    0.0000 C   0  0
   29.3830   -6.7610    0.0000 C   0  0
   30.0980   -6.3490    0.0000 N   0  3
   30.5100   -7.0630    0.0000 C   0  0
   29.6850   -5.6340    0.0000 C   0  0
   30.8120   -5.9360    0.0000 C   0  0
   25.0960  -13.3610    0.0000 C   0  0
   25.0960  -12.5360    0.0000 C   0  0
   24.3820  -12.1240    0.0000 C   0  0
   23.6670  -12.5360    0.0000 C   0  0
   22.9530  -12.1240    0.0000 C   0  0
   22.2380  -12.5360    0.0000 C   0  0
   21.5240  -12.1240    0.0000 C   0  0
   20.8100  -12.5360    0.0000 C   0  0
   20.0950  -12.1240    0.0000 C   0  0
   20.0950  -11.2990    0.0000 C   0  0
   20.8100  -10.8860    0.0000 C   0  0
   21.5240  -11.2990    0.0000 C   0  0
   22.2380  -10.8860    0.0000 C   0  0
   22.9530  -11.2990    0.0000 C   0  0
   23.6670  -10.8860    0.0000 C   0  0
   24.3820  -11.2990    0.0000 C   0  0
   25.0960  -10.8860    0.0000 C   0  0
   25.8110  -11.2990    0.0000 C   0  0
   25.8110  -12.1240    0.0000 O   0  0
   38.6710  -11.2990    0.0000 C   0  0
   37.9570  -10.8860    0.0000 C   0  0
   37.2420  -11.2990    0.0000 C   0  0
   36.5280  -10.8860    0.0000 C   0  0
   35.8130  -11.2990    0.0000 C   0  0
   35.0990  -10.8860    0.0000 C   0  0
   34.3840  -11.2990    0.0000 C   0  0
   33.6700  -10.8860    0.0000 C   0  0
   32.9560  -11.2990    0.0000 C   0  0
   32.2410  -10.8860    0.0000 C   0  0
   31.5270  -11.2990    0.0000 C   0  0
   30.8120  -10.8860    0.0000 C   0  0
   30.0980  -11.2990    0.0000 C   0  0
   29.3830  -10.8860    0.0000 C   0  0
   29.3830  -10.0610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/14:0)
LMGP01010882

> <Source_Id>
HMDB08097
LMGP01010882

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14778

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   25.9520   -9.0090    0.0000 C   0  0
   25.9520   -8.1840    0.0000 C   0  0  1  0  0  0
   25.2380   -7.7720    0.0000 C   0  0
   25.2380   -9.4220    0.0000 O   0  0
   24.5230   -8.1840    0.0000 O   0  0
   26.6670   -7.7720    0.0000 O   0  0
   25.2380  -10.2470    0.0000 P   0  0
   26.0630  -10.2470    0.0000 O   0  0
   24.4130  -10.2470    0.0000 O   0  5
   25.2380  -11.0720    0.0000 O   0  0
   24.5230  -11.4840    0.0000 C   0  0
   24.5230  -12.3090    0.0000 C   0  0
   23.8090  -12.7220    0.0000 N   0  3
   23.3960  -12.0070    0.0000 C   0  0
   24.2210  -13.4360    0.0000 C   0  0
   23.0940  -13.1340    0.0000 C   0  0
   20.2360  -13.1340    0.0000 C   0  0
   19.5220  -12.7220    0.0000 C   0  0
   19.5220  -11.8970    0.0000 C   0  0
   18.8080  -11.4840    0.0000 C   0  0
   18.8080  -10.6590    0.0000 C   0  0
   18.0930  -10.2470    0.0000 C   0  0
   18.0930   -9.4220    0.0000 C   0  0
   17.3780   -9.0090    0.0000 C   0  0
   17.3780   -8.1840    0.0000 C   0  0
   18.0930   -7.7720    0.0000 C   0  0
   18.8080   -8.1840    0.0000 C   0  0
   19.5220   -7.7720    0.0000 C   0  0
   20.2360   -8.1840    0.0000 C   0  0
   20.9510   -7.7720    0.0000 C   0  0
   21.6650   -8.1840    0.0000 C   0  0
   22.3800   -7.7720    0.0000 C   0  0
   23.0940   -8.1840    0.0000 C   0  0
   23.8090   -7.7720    0.0000 C   0  0
   23.8090   -6.9470    0.0000 O   0  0
   32.3820   -5.2970    0.0000 C   0  0
   33.0970   -5.7090    0.0000 C   0  0
   33.0970   -6.5340    0.0000 C   0  0
   33.8110   -6.9470    0.0000 C   0  0
   33.8110   -7.7720    0.0000 C   0  0
   33.0970   -8.1840    0.0000 C   0  0
   32.3820   -7.7720    0.0000 C   0  0
   31.6680   -8.1840    0.0000 C   0  0
   30.9540   -7.7720    0.0000 C   0  0
   30.2390   -8.1840    0.0000 C   0  0
   29.5240   -7.7720    0.0000 C   0  0
   28.8100   -8.1840    0.0000 C   0  0
   28.0960   -7.7720    0.0000 C   0  0
   27.3810   -8.1840    0.0000 C   0  0
   27.3810   -9.0090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/14:1(9Z))

> <Source_Id>
HMDB08098

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14779

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.4850   -8.1160    0.0000 C   0  0
   25.4850   -7.2910    0.0000 C   0  0  1  0  0  0
   24.7700   -6.8790    0.0000 C   0  0
   24.7700   -8.5290    0.0000 O   0  0
   24.0560   -7.2910    0.0000 O   0  0
   26.1990   -6.8790    0.0000 O   0  0
   24.7700   -9.3540    0.0000 P   0  0
   25.5950   -9.3540    0.0000 O   0  0
   23.9450   -9.3540    0.0000 O   0  5
   24.7700  -10.1790    0.0000 O   0  0
   24.0560  -10.5910    0.0000 C   0  0
   24.0560  -11.4160    0.0000 C   0  0
   23.3410  -11.8290    0.0000 N   0  3
   22.9290  -11.1140    0.0000 C   0  0
   23.7540  -12.5430    0.0000 C   0  0
   22.6270  -12.2410    0.0000 C   0  0
   19.7690  -12.2410    0.0000 C   0  0
   19.0540  -11.8290    0.0000 C   0  0
   19.0540  -11.0040    0.0000 C   0  0
   18.3400  -10.5910    0.0000 C   0  0
   18.3400   -9.7660    0.0000 C   0  0
   17.6250   -9.3540    0.0000 C   0  0
   17.6250   -8.5290    0.0000 C   0  0
   16.9110   -8.1160    0.0000 C   0  0
   16.9110   -7.2910    0.0000 C   0  0
   17.6250   -6.8790    0.0000 C   0  0
   18.3400   -7.2910    0.0000 C   0  0
   19.0540   -6.8790    0.0000 C   0  0
   19.7690   -7.2910    0.0000 C   0  0
   20.4830   -6.8790    0.0000 C   0  0
   21.1980   -7.2910    0.0000 C   0  0
   21.9120   -6.8790    0.0000 C   0  0
   22.6270   -7.2910    0.0000 C   0  0
   23.3410   -6.8790    0.0000 C   0  0
   23.3410   -6.0540    0.0000 O   0  0
   36.9160   -7.2910    0.0000 C   0  0
   36.2020   -6.8790    0.0000 C   0  0
   35.4870   -7.2910    0.0000 C   0  0
   34.7730   -6.8790    0.0000 C   0  0
   34.0580   -7.2910    0.0000 C   0  0
   33.3440   -6.8790    0.0000 C   0  0
   32.6290   -7.2910    0.0000 C   0  0
   31.9150   -6.8790    0.0000 C   0  0
   31.2000   -7.2910    0.0000 C   0  0
   30.4860   -6.8790    0.0000 C   0  0
   29.7710   -7.2910    0.0000 C   0  0
   29.0570   -6.8790    0.0000 C   0  0
   28.3420   -7.2910    0.0000 C   0  0
   27.6280   -6.8790    0.0000 C   0  0
   26.9140   -7.2910    0.0000 C   0  0
   26.9140   -8.1160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/15:0)

> <Source_Id>
HMDB08099

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14780

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.3110  -11.0000    0.0000 C   0  0
   27.3110  -11.8250    0.0000 C   0  0  1  0  0  0
   26.5970  -12.2370    0.0000 C   0  0
   28.0260  -10.5870    0.0000 O   0  0
   25.8820  -11.8250    0.0000 O   0  0
   28.0260  -12.2370    0.0000 O   0  0
   28.0260   -9.7620    0.0000 P   0  0
   27.2010   -9.7620    0.0000 O   0  0
   28.8510   -9.7620    0.0000 O   0  5
   28.0260   -8.9370    0.0000 O   0  0
   28.7400   -8.5250    0.0000 C   0  0
   28.7400   -7.7000    0.0000 C   0  0
   29.4550   -7.2870    0.0000 N   0  3
   29.8670   -8.0020    0.0000 C   0  0
   29.0420   -6.5730    0.0000 C   0  0
   30.1690   -6.8750    0.0000 C   0  0
   24.4530  -14.3000    0.0000 C   0  0
   24.4530  -13.4750    0.0000 C   0  0
   23.7390  -13.0620    0.0000 C   0  0
   23.0240  -13.4750    0.0000 C   0  0
   22.3100  -13.0620    0.0000 C   0  0
   21.5960  -13.4750    0.0000 C   0  0
   20.8810  -13.0620    0.0000 C   0  0
   20.1670  -13.4750    0.0000 C   0  0
   19.4520  -13.0620    0.0000 C   0  0
   19.4520  -12.2370    0.0000 C   0  0
   20.1670  -11.8250    0.0000 C   0  0
   20.8810  -12.2370    0.0000 C   0  0
   21.5960  -11.8250    0.0000 C   0  0
   22.3100  -12.2370    0.0000 C   0  0
   23.0240  -11.8250    0.0000 C   0  0
   23.7390  -12.2370    0.0000 C   0  0
   24.4530  -11.8250    0.0000 C   0  0
   25.1680  -12.2370    0.0000 C   0  0
   25.1680  -13.0620    0.0000 O   0  0
   39.4570  -12.2370    0.0000 C   0  0
   38.7430  -11.8250    0.0000 C   0  0
   38.0280  -12.2370    0.0000 C   0  0
   37.3140  -11.8250    0.0000 C   0  0
   36.5990  -12.2370    0.0000 C   0  0
   35.8850  -11.8250    0.0000 C   0  0
   35.1700  -12.2370    0.0000 C   0  0
   34.4560  -11.8250    0.0000 C   0  0
   33.7420  -12.2370    0.0000 C   0  0
   33.0270  -11.8250    0.0000 C   0  0
   32.3130  -12.2370    0.0000 C   0  0
   31.5980  -11.8250    0.0000 C   0  0
   30.8840  -12.2370    0.0000 C   0  0
   30.1690  -11.8250    0.0000 C   0  0
   29.4550  -12.2370    0.0000 C   0  0
   28.7400  -11.8250    0.0000 C   0  0
   28.7400  -11.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/16:0)
LMGP01010884

> <Source_Id>
HMDB08100
LMGP01010884

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14781

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   25.5710   -9.2130    0.0000 C   0  0
   25.5710   -8.3880    0.0000 C   0  0  1  0  0  0
   24.8560   -7.9750    0.0000 C   0  0
   24.8560   -9.6250    0.0000 O   0  0
   24.1420   -8.3880    0.0000 O   0  0
   26.2850   -7.9750    0.0000 O   0  0
   24.8560  -10.4500    0.0000 P   0  0
   25.6810  -10.4500    0.0000 O   0  0
   24.0310  -10.4500    0.0000 O   0  5
   24.8560  -11.2750    0.0000 O   0  0
   24.1420  -11.6880    0.0000 C   0  0
   24.1420  -12.5130    0.0000 C   0  0
   23.4270  -12.9250    0.0000 N   0  3
   23.0150  -12.2110    0.0000 C   0  0
   23.8400  -13.6400    0.0000 C   0  0
   22.7130  -13.3380    0.0000 C   0  0
   19.8550  -13.3380    0.0000 C   0  0
   19.1400  -12.9250    0.0000 C   0  0
   19.1400  -12.1000    0.0000 C   0  0
   18.4260  -11.6880    0.0000 C   0  0
   18.4260  -10.8630    0.0000 C   0  0
   17.7110  -10.4500    0.0000 C   0  0
   17.7110   -9.6250    0.0000 C   0  0
   16.9970   -9.2130    0.0000 C   0  0
   16.9970   -8.3880    0.0000 C   0  0
   17.7110   -7.9750    0.0000 C   0  0
   18.4260   -8.3880    0.0000 C   0  0
   19.1400   -7.9750    0.0000 C   0  0
   19.8550   -8.3880    0.0000 C   0  0
   20.5690   -7.9750    0.0000 C   0  0
   21.2840   -8.3880    0.0000 C   0  0
   21.9980   -7.9750    0.0000 C   0  0
   22.7130   -8.3880    0.0000 C   0  0
   23.4270   -7.9750    0.0000 C   0  0
   23.4270   -7.1500    0.0000 O   0  0
   31.2860   -4.2630    0.0000 C   0  0
   32.0010   -4.6750    0.0000 C   0  0
   32.0010   -5.5000    0.0000 C   0  0
   32.7150   -5.9130    0.0000 C   0  0
   32.7150   -6.7380    0.0000 C   0  0
   33.4300   -7.1500    0.0000 C   0  0
   33.4300   -7.9750    0.0000 C   0  0
   32.7150   -8.3880    0.0000 C   0  0
   32.0010   -7.9750    0.0000 C   0  0
   31.2860   -8.3880    0.0000 C   0  0
   30.5720   -7.9750    0.0000 C   0  0
   29.8570   -8.3880    0.0000 C   0  0
   29.1430   -7.9750    0.0000 C   0  0
   28.4280   -8.3880    0.0000 C   0  0
   27.7140   -7.9750    0.0000 C   0  0
   27.0000   -8.3880    0.0000 C   0  0
   27.0000   -9.2130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/16:1(9Z))
LMGP01010887

> <Source_Id>
HMDB08101
LMGP01010887

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14782

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.1580  -12.9370    0.0000 C   0  0
   28.1580  -13.7620    0.0000 C   0  0  1  0  0  0
   27.4440  -14.1750    0.0000 C   0  0
   28.8720  -12.5250    0.0000 O   0  0
   26.7290  -13.7620    0.0000 O   0  0
   28.8720  -14.1750    0.0000 O   0  0
   28.8720  -11.7000    0.0000 P   0  0
   28.0480  -11.7000    0.0000 O   0  0
   29.6980  -11.7000    0.0000 O   0  5
   28.8720  -10.8750    0.0000 O   0  0
   29.5870  -10.4620    0.0000 C   0  0
   29.5870   -9.6370    0.0000 C   0  0
   30.3010   -9.2250    0.0000 N   0  3
   30.7140   -9.9390    0.0000 C   0  0
   29.8890   -8.5100    0.0000 C   0  0
   31.0160   -8.8120    0.0000 C   0  0
   25.3000  -16.2370    0.0000 C   0  0
   25.3000  -15.4120    0.0000 C   0  0
   24.5860  -15.0000    0.0000 C   0  0
   23.8710  -15.4120    0.0000 C   0  0
   23.1570  -15.0000    0.0000 C   0  0
   22.4420  -15.4120    0.0000 C   0  0
   21.7280  -15.0000    0.0000 C   0  0
   21.0130  -15.4120    0.0000 C   0  0
   20.2990  -15.0000    0.0000 C   0  0
   20.2990  -14.1750    0.0000 C   0  0
   21.0130  -13.7620    0.0000 C   0  0
   21.7280  -14.1750    0.0000 C   0  0
   22.4420  -13.7620    0.0000 C   0  0
   23.1570  -14.1750    0.0000 C   0  0
   23.8710  -13.7620    0.0000 C   0  0
   24.5860  -14.1750    0.0000 C   0  0
   25.3000  -13.7620    0.0000 C   0  0
   26.0150  -14.1750    0.0000 C   0  0
   26.0150  -15.0000    0.0000 O   0  0
   41.7330  -14.1750    0.0000 C   0  0
   41.0180  -13.7620    0.0000 C   0  0
   40.3040  -14.1750    0.0000 C   0  0
   39.5900  -13.7620    0.0000 C   0  0
   38.8750  -14.1750    0.0000 C   0  0
   38.1610  -13.7620    0.0000 C   0  0
   37.4460  -14.1750    0.0000 C   0  0
   36.7320  -13.7620    0.0000 C   0  0
   36.0170  -14.1750    0.0000 C   0  0
   35.3030  -13.7620    0.0000 C   0  0
   34.5880  -14.1750    0.0000 C   0  0
   33.8740  -13.7620    0.0000 C   0  0
   33.1590  -14.1750    0.0000 C   0  0
   32.4450  -13.7620    0.0000 C   0  0
   31.7300  -14.1750    0.0000 C   0  0
   31.0160  -13.7620    0.0000 C   0  0
   30.3010  -14.1750    0.0000 C   0  0
   29.5870  -13.7620    0.0000 C   0  0
   29.5870  -12.9370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:0)
LMGP01010888

> <Source_Id>
HMDB08102
LMGP01010888

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14783

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.0830   -8.7430    0.0000 C   0  0
   26.0830   -7.9180    0.0000 C   0  0  1  0  0  0
   25.3680   -7.5060    0.0000 C   0  0
   25.3680   -9.1560    0.0000 O   0  0
   24.6540   -7.9180    0.0000 O   0  0
   26.7970   -7.5060    0.0000 O   0  0
   25.3680   -9.9800    0.0000 P   0  0
   26.1930   -9.9800    0.0000 O   0  0
   24.5430   -9.9800    0.0000 O   0  5
   25.3680  -10.8060    0.0000 O   0  0
   24.6540  -11.2180    0.0000 C   0  0
   24.6540  -12.0430    0.0000 C   0  0
   23.9390  -12.4560    0.0000 N   0  3
   23.5270  -11.7410    0.0000 C   0  0
   24.3520  -13.1700    0.0000 C   0  0
   23.2250  -12.8680    0.0000 C   0  0
   20.3670  -12.8680    0.0000 C   0  0
   19.6520  -12.4560    0.0000 C   0  0
   19.6520  -11.6300    0.0000 C   0  0
   18.9380  -11.2180    0.0000 C   0  0
   18.9380  -10.3930    0.0000 C   0  0
   18.2240   -9.9800    0.0000 C   0  0
   18.2240   -9.1560    0.0000 C   0  0
   17.5090   -8.7430    0.0000 C   0  0
   17.5090   -7.9180    0.0000 C   0  0
   18.2240   -7.5060    0.0000 C   0  0
   18.9380   -7.9180    0.0000 C   0  0
   19.6520   -7.5060    0.0000 C   0  0
   20.3670   -7.9180    0.0000 C   0  0
   21.0810   -7.5060    0.0000 C   0  0
   21.7960   -7.9180    0.0000 C   0  0
   22.5100   -7.5060    0.0000 C   0  0
   23.2250   -7.9180    0.0000 C   0  0
   23.9390   -7.5060    0.0000 C   0  0
   23.9390   -6.6800    0.0000 O   0  0
   33.2270   -3.7930    0.0000 C   0  0
   33.9420   -4.2060    0.0000 C   0  0
   33.9420   -5.0300    0.0000 C   0  0
   34.6560   -5.4430    0.0000 C   0  0
   34.6560   -6.2680    0.0000 C   0  0
   35.3710   -6.6800    0.0000 C   0  0
   35.3710   -7.5060    0.0000 C   0  0
   34.6560   -7.9180    0.0000 C   0  0
   33.9420   -7.5060    0.0000 C   0  0
   33.2270   -7.9180    0.0000 C   0  0
   32.5130   -7.5060    0.0000 C   0  0
   31.7980   -7.9180    0.0000 C   0  0
   31.0840   -7.5060    0.0000 C   0  0
   30.3700   -7.9180    0.0000 C   0  0
   29.6550   -7.5060    0.0000 C   0  0
   28.9400   -7.9180    0.0000 C   0  0
   28.2260   -7.5060    0.0000 C   0  0
   27.5120   -7.9180    0.0000 C   0  0
   27.5120   -8.7430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB08103

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14784

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.0220   -8.2170    0.0000 C   0  0
   26.0220   -7.3920    0.0000 C   0  0  1  0  0  0
   25.3080   -6.9790    0.0000 C   0  0
   25.3080   -8.6290    0.0000 O   0  0
   24.5930   -7.3920    0.0000 O   0  0
   26.7370   -6.9790    0.0000 O   0  0
   25.3080   -9.4540    0.0000 P   0  0
   26.1330   -9.4540    0.0000 O   0  0
   24.4830   -9.4540    0.0000 O   0  5
   25.3080  -10.2790    0.0000 O   0  0
   24.5930  -10.6920    0.0000 C   0  0
   24.5930  -11.5170    0.0000 C   0  0
   23.8790  -11.9290    0.0000 N   0  3
   23.4660  -11.2150    0.0000 C   0  0
   24.2910  -12.6440    0.0000 C   0  0
   23.1640  -12.3420    0.0000 C   0  0
   20.3060  -12.3420    0.0000 C   0  0
   19.5920  -11.9290    0.0000 C   0  0
   19.5920  -11.1040    0.0000 C   0  0
   18.8780  -10.6920    0.0000 C   0  0
   18.8780   -9.8670    0.0000 C   0  0
   18.1630   -9.4540    0.0000 C   0  0
   18.1630   -8.6290    0.0000 C   0  0
   17.4490   -8.2170    0.0000 C   0  0
   17.4490   -7.3920    0.0000 C   0  0
   18.1630   -6.9790    0.0000 C   0  0
   18.8780   -7.3920    0.0000 C   0  0
   19.5920   -6.9790    0.0000 C   0  0
   20.3060   -7.3920    0.0000 C   0  0
   21.0210   -6.9790    0.0000 C   0  0
   21.7360   -7.3920    0.0000 C   0  0
   22.4500   -6.9790    0.0000 C   0  0
   23.1640   -7.3920    0.0000 C   0  0
   23.8790   -6.9790    0.0000 C   0  0
   23.8790   -6.1540    0.0000 O   0  0
   31.0240   -4.5040    0.0000 C   0  0
   31.7380   -4.9170    0.0000 C   0  0
   32.4520   -4.5040    0.0000 C   0  0
   33.1670   -4.9170    0.0000 C   0  0
   33.8820   -4.5040    0.0000 C   0  0
   34.5960   -4.9170    0.0000 C   0  0
   34.5960   -5.7420    0.0000 C   0  0
   33.8820   -6.1540    0.0000 C   0  0
   33.8820   -6.9790    0.0000 C   0  0
   33.1670   -7.3920    0.0000 C   0  0
   32.4520   -6.9790    0.0000 C   0  0
   31.7380   -7.3920    0.0000 C   0  0
   31.0240   -6.9790    0.0000 C   0  0
   30.3090   -7.3920    0.0000 C   0  0
   29.5950   -6.9790    0.0000 C   0  0
   28.8800   -7.3920    0.0000 C   0  0
   28.1660   -6.9790    0.0000 C   0  0
   27.4510   -7.3920    0.0000 C   0  0
   27.4510   -8.2170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:2(9Z,12Z))
LMGP01010895

> <Source_Id>
HMDB08105
LMGP01010895

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14785

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.0150  -11.4560    0.0000 C   0  0
   13.3000  -11.8690    0.0000 C   0  0  1  0  0  0
   12.5860  -11.4560    0.0000 C   0  0
   14.7290  -11.8690    0.0000 O   0  0
   11.8720  -11.8690    0.0000 O   0  0
   13.3000  -12.6940    0.0000 O   0  0
   15.4440  -11.4560    0.0000 P   0  0
   15.8560  -12.1710    0.0000 O   0  0
   15.0310  -10.7420    0.0000 O   0  5
   16.1580  -11.0440    0.0000 O   0  0
   16.8730  -11.4560    0.0000 C   0  0
   17.5870  -11.0440    0.0000 C   0  0
   18.3020  -11.4560    0.0000 N   0  3
   18.7140  -10.7420    0.0000 C   0  0
   19.0160  -11.8690    0.0000 C   0  0
   17.8890  -12.1710    0.0000 C   0  0
    7.5850  -16.8190    0.0000 C   0  0
    6.8700  -16.4060    0.0000 C   0  0
    6.8700  -15.5820    0.0000 C   0  0
    6.1560  -15.1690    0.0000 C   0  0
    6.1560  -14.3440    0.0000 C   0  0
    5.4410  -13.9320    0.0000 C   0  0
    5.4410  -13.1060    0.0000 C   0  0
    4.7270  -12.6940    0.0000 C   0  0
    4.7270  -11.8690    0.0000 C   0  0
    5.4410  -11.4560    0.0000 C   0  0
    6.1560  -11.8690    0.0000 C   0  0
    6.8700  -11.4560    0.0000 C   0  0
    7.5850  -11.8690    0.0000 C   0  0
    8.2990  -11.4560    0.0000 C   0  0
    9.0140  -11.8690    0.0000 C   0  0
    9.7280  -11.4560    0.0000 C   0  0
   10.4430  -11.8690    0.0000 C   0  0
   11.1570  -11.4560    0.0000 C   0  0
   11.1570  -10.6320    0.0000 O   0  0
   15.4440  -13.9320    0.0000 C   0  0
   16.1580  -14.3440    0.0000 C   0  0
   16.8730  -13.9320    0.0000 C   0  0
   17.5870  -14.3440    0.0000 C   0  0
   18.3020  -13.9320    0.0000 C   0  0
   19.0160  -14.3440    0.0000 C   0  0
   19.0160  -15.1690    0.0000 C   0  0
   18.3020  -15.5820    0.0000 C   0  0
   18.3020  -16.4060    0.0000 C   0  0
   17.5870  -16.8190    0.0000 C   0  0
   16.8730  -16.4060    0.0000 C   0  0
   16.1580  -16.8190    0.0000 C   0  0
   15.4440  -16.4060    0.0000 C   0  0
   15.4440  -15.5820    0.0000 C   0  0
   14.7290  -15.1690    0.0000 C   0  0
   14.7290  -14.3440    0.0000 C   0  0
   14.0150  -13.9320    0.0000 C   0  0
   14.0150  -13.1060    0.0000 C   0  0
   14.7290  -12.6940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08106

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14786

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   24.5770   -8.1800    0.0000 C   0  0
   24.5770   -7.3550    0.0000 C   0  0  1  0  0  0
   23.8620   -6.9430    0.0000 C   0  0
   23.8620   -8.5930    0.0000 O   0  0
   23.1480   -7.3550    0.0000 O   0  0
   25.2910   -6.9430    0.0000 O   0  0
   23.8620   -9.4180    0.0000 P   0  0
   24.6870   -9.4180    0.0000 O   0  0
   23.0370   -9.4180    0.0000 O   0  5
   23.8620  -10.2430    0.0000 O   0  0
   23.1480  -10.6550    0.0000 C   0  0
   23.1480  -11.4800    0.0000 C   0  0
   22.4340  -11.8930    0.0000 N   0  3
   22.0210  -11.1780    0.0000 C   0  0
   22.8460  -12.6070    0.0000 C   0  0
   21.7190  -12.3050    0.0000 C   0  0
   18.8610  -12.3050    0.0000 C   0  0
   18.1470  -11.8930    0.0000 C   0  0
   18.1470  -11.0680    0.0000 C   0  0
   17.4320  -10.6550    0.0000 C   0  0
   17.4320   -9.8300    0.0000 C   0  0
   16.7180   -9.4180    0.0000 C   0  0
   16.7180   -8.5930    0.0000 C   0  0
   16.0030   -8.1800    0.0000 C   0  0
   16.0030   -7.3550    0.0000 C   0  0
   16.7180   -6.9430    0.0000 C   0  0
   17.4320   -7.3550    0.0000 C   0  0
   18.1470   -6.9430    0.0000 C   0  0
   18.8610   -7.3550    0.0000 C   0  0
   19.5760   -6.9430    0.0000 C   0  0
   20.2900   -7.3550    0.0000 C   0  0
   21.0050   -6.9430    0.0000 C   0  0
   21.7190   -7.3550    0.0000 C   0  0
   22.4340   -6.9430    0.0000 C   0  0
   22.4340   -6.1180    0.0000 O   0  0
   30.2930   -3.2300    0.0000 C   0  0
   31.0070   -3.6430    0.0000 C   0  0
   31.7220   -3.2300    0.0000 C   0  0
   32.4360   -3.6430    0.0000 C   0  0
   32.4360   -4.4680    0.0000 C   0  0
   33.1510   -4.8800    0.0000 C   0  0
   33.1510   -5.7050    0.0000 C   0  0
   32.4360   -6.1180    0.0000 C   0  0
   32.4360   -6.9430    0.0000 C   0  0
   31.7220   -7.3550    0.0000 C   0  0
   31.0070   -6.9430    0.0000 C   0  0
   30.2930   -7.3550    0.0000 C   0  0
   29.5780   -6.9430    0.0000 C   0  0
   28.8640   -7.3550    0.0000 C   0  0
   28.1490   -6.9430    0.0000 C   0  0
   27.4350   -7.3550    0.0000 C   0  0
   26.7200   -6.9430    0.0000 C   0  0
   26.0060   -7.3550    0.0000 C   0  0
   26.0060   -8.1800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:3(9Z,12Z,15Z))
LMGP01010898

> <Source_Id>
HMDB08107
LMGP01010898

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14787

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.3790  -12.6230    0.0000 C   0  0
   13.6650  -13.0360    0.0000 C   0  0  1  0  0  0
   12.9500  -12.6230    0.0000 C   0  0
   15.0940  -13.0360    0.0000 O   0  0
   12.2360  -13.0360    0.0000 O   0  0
   13.6650  -13.8600    0.0000 O   0  0
   15.8080  -12.6230    0.0000 P   0  0
   16.2210  -13.3380    0.0000 O   0  0
   15.3960  -11.9090    0.0000 O   0  5
   16.5220  -12.2100    0.0000 O   0  0
   17.2370  -12.6230    0.0000 C   0  0
   17.9510  -12.2100    0.0000 C   0  0
   18.6660  -12.6230    0.0000 N   0  3
   19.0780  -11.9090    0.0000 C   0  0
   19.3800  -13.0360    0.0000 C   0  0
   18.2530  -13.3380    0.0000 C   0  0
    7.9490  -17.9860    0.0000 C   0  0
    7.2340  -17.5730    0.0000 C   0  0
    7.2340  -16.7480    0.0000 C   0  0
    6.5200  -16.3360    0.0000 C   0  0
    6.5200  -15.5100    0.0000 C   0  0
    5.8050  -15.0980    0.0000 C   0  0
    5.8050  -14.2730    0.0000 C   0  0
    5.0910  -13.8600    0.0000 C   0  0
    5.0910  -13.0360    0.0000 C   0  0
    5.8050  -12.6230    0.0000 C   0  0
    6.5200  -13.0360    0.0000 C   0  0
    7.2340  -12.6230    0.0000 C   0  0
    7.9490  -13.0360    0.0000 C   0  0
    8.6630  -12.6230    0.0000 C   0  0
    9.3780  -13.0360    0.0000 C   0  0
   10.0920  -12.6230    0.0000 C   0  0
   10.8070  -13.0360    0.0000 C   0  0
   11.5210  -12.6230    0.0000 C   0  0
   11.5210  -11.7980    0.0000 O   0  0
   16.5220  -13.8600    0.0000 C   0  0
   17.2370  -14.2730    0.0000 C   0  0
   17.9510  -13.8600    0.0000 C   0  0
   18.6660  -14.2730    0.0000 C   0  0
   18.6660  -15.0980    0.0000 C   0  0
   19.3800  -15.5100    0.0000 C   0  0
   19.3800  -16.3360    0.0000 C   0  0
   18.6660  -16.7480    0.0000 C   0  0
   18.6660  -17.5730    0.0000 C   0  0
   17.9510  -17.9860    0.0000 C   0  0
   17.2370  -17.5730    0.0000 C   0  0
   16.5220  -17.9860    0.0000 C   0  0
   15.8080  -17.5730    0.0000 C   0  0
   15.8080  -16.7480    0.0000 C   0  0
   15.0940  -16.3360    0.0000 C   0  0
   15.0940  -15.5100    0.0000 C   0  0
   14.3790  -15.0980    0.0000 C   0  0
   14.3790  -14.2730    0.0000 C   0  0
   15.0940  -13.8600    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08108

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14788

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.8470  -12.0500    0.0000 C   0  0
   27.8470  -12.8750    0.0000 C   0  0  1  0  0  0
   27.1320  -13.2870    0.0000 C   0  0
   28.5610  -11.6370    0.0000 O   0  0
   26.4180  -12.8750    0.0000 O   0  0
   28.5610  -13.2870    0.0000 O   0  0
   28.5610  -10.8120    0.0000 P   0  0
   27.7360  -10.8120    0.0000 O   0  0
   29.3860  -10.8120    0.0000 O   0  5
   28.5610   -9.9870    0.0000 O   0  0
   29.2760   -9.5750    0.0000 C   0  0
   29.2760   -8.7500    0.0000 C   0  0
   29.9900   -8.3370    0.0000 N   0  3
   30.4030   -9.0520    0.0000 C   0  0
   29.5780   -7.6230    0.0000 C   0  0
   30.7040   -7.9250    0.0000 C   0  0
   24.9890  -15.3500    0.0000 C   0  0
   24.9890  -14.5250    0.0000 C   0  0
   24.2740  -14.1120    0.0000 C   0  0
   23.5600  -14.5250    0.0000 C   0  0
   22.8450  -14.1120    0.0000 C   0  0
   22.1310  -14.5250    0.0000 C   0  0
   21.4160  -14.1120    0.0000 C   0  0
   20.7020  -14.5250    0.0000 C   0  0
   19.9880  -14.1120    0.0000 C   0  0
   19.9880  -13.2870    0.0000 C   0  0
   20.7020  -12.8750    0.0000 C   0  0
   21.4160  -13.2870    0.0000 C   0  0
   22.1310  -12.8750    0.0000 C   0  0
   22.8450  -13.2870    0.0000 C   0  0
   23.5600  -12.8750    0.0000 C   0  0
   24.2740  -13.2870    0.0000 C   0  0
   24.9890  -12.8750    0.0000 C   0  0
   25.7030  -13.2870    0.0000 C   0  0
   25.7030  -14.1120    0.0000 O   0  0
   42.8500  -13.2870    0.0000 C   0  0
   42.1360  -12.8750    0.0000 C   0  0
   41.4220  -13.2870    0.0000 C   0  0
   40.7070  -12.8750    0.0000 C   0  0
   39.9930  -13.2870    0.0000 C   0  0
   39.2780  -12.8750    0.0000 C   0  0
   38.5640  -13.2870    0.0000 C   0  0
   37.8490  -12.8750    0.0000 C   0  0
   37.1350  -13.2870    0.0000 C   0  0
   36.4200  -12.8750    0.0000 C   0  0
   35.7060  -13.2870    0.0000 C   0  0
   34.9910  -12.8750    0.0000 C   0  0
   34.2770  -13.2870    0.0000 C   0  0
   33.5620  -12.8750    0.0000 C   0  0
   32.8480  -13.2870    0.0000 C   0  0
   32.1330  -12.8750    0.0000 C   0  0
   31.4190  -13.2870    0.0000 C   0  0
   30.7040  -12.8750    0.0000 C   0  0
   29.9900  -13.2870    0.0000 C   0  0
   29.2760  -12.8750    0.0000 C   0  0
   29.2760  -12.0500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:0)
LMGP01010902

> <Source_Id>
HMDB08109
LMGP01010902

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14789

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   25.4820   -7.9180    0.0000 C   0  0
   25.4820   -7.0930    0.0000 C   0  0  1  0  0  0
   24.7670   -6.6810    0.0000 C   0  0
   24.7670   -8.3310    0.0000 O   0  0
   24.0530   -7.0930    0.0000 O   0  0
   26.1960   -6.6810    0.0000 O   0  0
   24.7670   -9.1560    0.0000 P   0  0
   25.5920   -9.1560    0.0000 O   0  0
   23.9420   -9.1560    0.0000 O   0  5
   24.7670   -9.9810    0.0000 O   0  0
   24.0530  -10.3930    0.0000 C   0  0
   24.0530  -11.2180    0.0000 C   0  0
   23.3380  -11.6310    0.0000 N   0  3
   22.9260  -10.9160    0.0000 C   0  0
   23.7510  -12.3450    0.0000 C   0  0
   22.6240  -12.0430    0.0000 C   0  0
   19.7660  -12.0430    0.0000 C   0  0
   19.0510  -11.6310    0.0000 C   0  0
   19.0510  -10.8060    0.0000 C   0  0
   18.3370  -10.3930    0.0000 C   0  0
   18.3370   -9.5680    0.0000 C   0  0
   17.6220   -9.1560    0.0000 C   0  0
   17.6220   -8.3310    0.0000 C   0  0
   16.9080   -7.9180    0.0000 C   0  0
   16.9080   -7.0930    0.0000 C   0  0
   17.6220   -6.6810    0.0000 C   0  0
   18.3370   -7.0930    0.0000 C   0  0
   19.0510   -6.6810    0.0000 C   0  0
   19.7660   -7.0930    0.0000 C   0  0
   20.4800   -6.6810    0.0000 C   0  0
   21.1950   -7.0930    0.0000 C   0  0
   21.9090   -6.6810    0.0000 C   0  0
   22.6240   -7.0930    0.0000 C   0  0
   23.3380   -6.6810    0.0000 C   0  0
   23.3380   -5.8560    0.0000 O   0  0
   31.9120   -1.7310    0.0000 C   0  0
   32.6260   -2.1430    0.0000 C   0  0
   32.6260   -2.9680    0.0000 C   0  0
   33.3410   -3.3810    0.0000 C   0  0
   33.3410   -4.2060    0.0000 C   0  0
   34.0550   -4.6180    0.0000 C   0  0
   34.0550   -5.4430    0.0000 C   0  0
   34.7700   -5.8560    0.0000 C   0  0
   34.7700   -6.6810    0.0000 C   0  0
   34.0550   -7.0930    0.0000 C   0  0
   33.3410   -6.6810    0.0000 C   0  0
   32.6260   -7.0930    0.0000 C   0  0
   31.9120   -6.6810    0.0000 C   0  0
   31.1970   -7.0930    0.0000 C   0  0
   30.4830   -6.6810    0.0000 C   0  0
   29.7680   -7.0930    0.0000 C   0  0
   29.0540   -6.6810    0.0000 C   0  0
   28.3400   -7.0930    0.0000 C   0  0
   27.6250   -6.6810    0.0000 C   0  0
   26.9110   -7.0930    0.0000 C   0  0
   26.9110   -7.9180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB08110

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14790

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   25.6640   -9.0810    0.0000 C   0  0
   25.6640   -8.2560    0.0000 C   0  0  1  0  0  0
   24.9490   -7.8430    0.0000 C   0  0
   24.9490   -9.4930    0.0000 O   0  0
   24.2350   -8.2560    0.0000 O   0  0
   26.3780   -7.8430    0.0000 O   0  0
   24.9490  -10.3180    0.0000 P   0  0
   25.7740  -10.3180    0.0000 O   0  0
   24.1240  -10.3180    0.0000 O   0  5
   24.9490  -11.1430    0.0000 O   0  0
   24.2350  -11.5560    0.0000 C   0  0
   24.2350  -12.3810    0.0000 C   0  0
   23.5200  -12.7930    0.0000 N   0  3
   23.1080  -12.0790    0.0000 C   0  0
   23.9330  -13.5080    0.0000 C   0  0
   22.8060  -13.2060    0.0000 C   0  0
   19.9480  -13.2060    0.0000 C   0  0
   19.2330  -12.7930    0.0000 C   0  0
   19.2330  -11.9680    0.0000 C   0  0
   18.5190  -11.5560    0.0000 C   0  0
   18.5190  -10.7310    0.0000 C   0  0
   17.8040  -10.3180    0.0000 C   0  0
   17.8040   -9.4930    0.0000 C   0  0
   17.0900   -9.0810    0.0000 C   0  0
   17.0900   -8.2560    0.0000 C   0  0
   17.8040   -7.8430    0.0000 C   0  0
   18.5190   -8.2560    0.0000 C   0  0
   19.2330   -7.8430    0.0000 C   0  0
   19.9480   -8.2560    0.0000 C   0  0
   20.6620   -7.8430    0.0000 C   0  0
   21.3770   -8.2560    0.0000 C   0  0
   22.0910   -7.8430    0.0000 C   0  0
   22.8060   -8.2560    0.0000 C   0  0
   23.5200   -7.8430    0.0000 C   0  0
   23.5200   -7.0180    0.0000 O   0  0
   32.0940   -5.3680    0.0000 C   0  0
   32.8080   -5.7810    0.0000 C   0  0
   33.5230   -5.3680    0.0000 C   0  0
   34.2370   -5.7810    0.0000 C   0  0
   34.9520   -5.3680    0.0000 C   0  0
   35.6660   -5.7810    0.0000 C   0  0
   35.6660   -6.6060    0.0000 C   0  0
   34.9520   -7.0180    0.0000 C   0  0
   34.9520   -7.8430    0.0000 C   0  0
   34.2370   -8.2560    0.0000 C   0  0
   33.5230   -7.8430    0.0000 C   0  0
   32.8080   -8.2560    0.0000 C   0  0
   32.0940   -7.8430    0.0000 C   0  0
   31.3790   -8.2560    0.0000 C   0  0
   30.6650   -7.8430    0.0000 C   0  0
   29.9500   -8.2560    0.0000 C   0  0
   29.2360   -7.8430    0.0000 C   0  0
   28.5220   -8.2560    0.0000 C   0  0
   27.8070   -7.8430    0.0000 C   0  0
   27.0920   -8.2560    0.0000 C   0  0
   27.0920   -9.0810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08111

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14791

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.4010  -10.1790    0.0000 C   0  0
   13.6870  -10.5910    0.0000 C   0  0  1  0  0  0
   12.9720  -10.1790    0.0000 C   0  0
   15.1160  -10.5910    0.0000 O   0  0
   12.2580  -10.5910    0.0000 O   0  0
   13.6870  -11.4160    0.0000 O   0  0
   15.8300  -10.1790    0.0000 P   0  0
   16.2430  -10.8930    0.0000 O   0  0
   15.4180   -9.4640    0.0000 O   0  5
   16.5440   -9.7660    0.0000 O   0  0
   17.2590  -10.1790    0.0000 C   0  0
   17.9740   -9.7660    0.0000 C   0  0
   18.6880  -10.1790    0.0000 N   0  3
   19.1000   -9.4640    0.0000 C   0  0
   19.4020  -10.5910    0.0000 C   0  0
   18.2750  -10.8930    0.0000 C   0  0
    7.9710  -15.5410    0.0000 C   0  0
    7.2560  -15.1290    0.0000 C   0  0
    7.2560  -14.3040    0.0000 C   0  0
    6.5420  -13.8910    0.0000 C   0  0
    6.5420  -13.0660    0.0000 C   0  0
    5.8280  -12.6540    0.0000 C   0  0
    5.8280  -11.8290    0.0000 C   0  0
    5.1130  -11.4160    0.0000 C   0  0
    5.1130  -10.5910    0.0000 C   0  0
    5.8280  -10.1790    0.0000 C   0  0
    6.5420  -10.5910    0.0000 C   0  0
    7.2560  -10.1790    0.0000 C   0  0
    7.9710  -10.5910    0.0000 C   0  0
    8.6850  -10.1790    0.0000 C   0  0
    9.4000  -10.5910    0.0000 C   0  0
   10.1140  -10.1790    0.0000 C   0  0
   10.8290  -10.5910    0.0000 C   0  0
   11.5430  -10.1790    0.0000 C   0  0
   11.5430   -9.3540    0.0000 O   0  0
   20.1170  -15.1290    0.0000 C   0  0
   19.4020  -15.5410    0.0000 C   0  0
   18.6880  -15.1290    0.0000 C   0  0
   17.9740  -15.5410    0.0000 C   0  0
   17.2590  -15.1290    0.0000 C   0  0
   16.5440  -15.5410    0.0000 C   0  0
   15.8300  -15.1290    0.0000 C   0  0
   15.1160  -15.5410    0.0000 C   0  0
   15.1160  -16.3660    0.0000 C   0  0
   14.4010  -16.7790    0.0000 C   0  0
   13.6870  -16.3660    0.0000 C   0  0
   12.9720  -16.7790    0.0000 C   0  0
   12.2580  -16.3660    0.0000 C   0  0
   12.2580  -15.5410    0.0000 C   0  0
   11.5430  -15.1290    0.0000 C   0  0
   11.5430  -14.3040    0.0000 C   0  0
   12.2580  -13.8910    0.0000 C   0  0
   12.2580  -13.0660    0.0000 C   0  0
   12.9720  -12.6540    0.0000 C   0  0
   12.9720  -11.8290    0.0000 C   0  0
   12.2580  -11.4160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:3(5Z,8Z,11Z))
LMGP01010904

> <Source_Id>
HMDB08112
LMGP01010904

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14792

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.3450  -12.3540    0.0000 C   0  0
   27.3450  -13.1790    0.0000 C   0  0  1  0  0  0
   26.6300  -13.5910    0.0000 C   0  0
   28.0590  -11.9410    0.0000 O   0  0
   25.9160  -13.1790    0.0000 O   0  0
   28.0590  -13.5910    0.0000 O   0  0
   28.0590  -11.1160    0.0000 P   0  0
   27.2340  -11.1160    0.0000 O   0  0
   28.8840  -11.1160    0.0000 O   0  5
   28.0590  -10.2910    0.0000 O   0  0
   28.7740   -9.8790    0.0000 C   0  0
   28.7740   -9.0540    0.0000 C   0  0
   29.4880   -8.6410    0.0000 N   0  3
   29.9000   -9.3560    0.0000 C   0  0
   29.0760   -7.9270    0.0000 C   0  0
   30.2020   -8.2290    0.0000 C   0  0
   24.4870  -15.6540    0.0000 C   0  0
   24.4870  -14.8290    0.0000 C   0  0
   23.7720  -14.4160    0.0000 C   0  0
   23.0580  -14.8290    0.0000 C   0  0
   22.3430  -14.4160    0.0000 C   0  0
   21.6290  -14.8290    0.0000 C   0  0
   20.9140  -14.4160    0.0000 C   0  0
   20.2000  -14.8290    0.0000 C   0  0
   19.4850  -14.4160    0.0000 C   0  0
   19.4850  -13.5910    0.0000 C   0  0
   20.2000  -13.1790    0.0000 C   0  0
   20.9140  -13.5910    0.0000 C   0  0
   21.6290  -13.1790    0.0000 C   0  0
   22.3430  -13.5910    0.0000 C   0  0
   23.0580  -13.1790    0.0000 C   0  0
   23.7720  -13.5910    0.0000 C   0  0
   24.4870  -13.1790    0.0000 C   0  0
   25.2010  -13.5910    0.0000 C   0  0
   25.2010  -14.4160    0.0000 O   0  0
   31.6310  -12.3540    0.0000 C   0  0
   32.3460  -11.9410    0.0000 C   0  0
   32.3460  -11.1160    0.0000 C   0  0
   33.0600  -10.7040    0.0000 C   0  0
   33.0600   -9.8790    0.0000 C   0  0
   33.7750   -9.4660    0.0000 C   0  0
   34.4890   -9.8790    0.0000 C   0  0
   34.4890  -10.7040    0.0000 C   0  0
   35.2040  -11.1160    0.0000 C   0  0
   35.2040  -11.9410    0.0000 C   0  0
   34.4890  -12.3540    0.0000 C   0  0
   34.4890  -13.1790    0.0000 C   0  0
   33.7750  -13.5910    0.0000 C   0  0
   33.0600  -13.1790    0.0000 C   0  0
   32.3460  -13.5910    0.0000 C   0  0
   31.6310  -13.1790    0.0000 C   0  0
   30.9170  -13.5910    0.0000 C   0  0
   30.2020  -13.1790    0.0000 C   0  0
   29.4880  -13.5910    0.0000 C   0  0
   28.7740  -13.1790    0.0000 C   0  0
   28.7740  -12.3540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08113

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14793

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.6270  -10.5700    0.0000 C   0  0
   13.9130  -10.9830    0.0000 C   0  0  1  0  0  0
   13.1980  -10.5700    0.0000 C   0  0
   15.3420  -10.9830    0.0000 O   0  0
   12.4840  -10.9830    0.0000 O   0  0
   13.9130  -11.8080    0.0000 O   0  0
   16.0560  -10.5700    0.0000 P   0  0
   16.4690  -11.2850    0.0000 O   0  0
   15.6440   -9.8560    0.0000 O   0  5
   16.7710  -10.1580    0.0000 O   0  0
   17.4850  -10.5700    0.0000 C   0  0
   18.2000  -10.1580    0.0000 C   0  0
   18.9140  -10.5700    0.0000 N   0  3
   19.3270   -9.8560    0.0000 C   0  0
   19.6290  -10.9830    0.0000 C   0  0
   18.5020  -11.2850    0.0000 C   0  0
    8.1970  -15.9330    0.0000 C   0  0
    7.4830  -15.5200    0.0000 C   0  0
    7.4830  -14.6960    0.0000 C   0  0
    6.7680  -14.2830    0.0000 C   0  0
    6.7680  -13.4580    0.0000 C   0  0
    6.0540  -13.0460    0.0000 C   0  0
    6.0540  -12.2200    0.0000 C   0  0
    5.3390  -11.8080    0.0000 C   0  0
    5.3390  -10.9830    0.0000 C   0  0
    6.0540  -10.5700    0.0000 C   0  0
    6.7680  -10.9830    0.0000 C   0  0
    7.4830  -10.5700    0.0000 C   0  0
    8.1970  -10.9830    0.0000 C   0  0
    8.9120  -10.5700    0.0000 C   0  0
    9.6260  -10.9830    0.0000 C   0  0
   10.3400  -10.5700    0.0000 C   0  0
   11.0550  -10.9830    0.0000 C   0  0
   11.7690  -10.5700    0.0000 C   0  0
   11.7690   -9.7460    0.0000 O   0  0
   13.1980  -15.5200    0.0000 C   0  0
   13.1980  -14.6960    0.0000 C   0  0
   13.9130  -14.2830    0.0000 C   0  0
   14.6270  -14.6960    0.0000 C   0  0
   15.3420  -14.2830    0.0000 C   0  0
   16.0560  -14.6960    0.0000 C   0  0
   16.0560  -15.5200    0.0000 C   0  0
   15.3420  -15.9330    0.0000 C   0  0
   15.3420  -16.7580    0.0000 C   0  0
   14.6270  -17.1700    0.0000 C   0  0
   13.9130  -16.7580    0.0000 C   0  0
   13.1980  -17.1700    0.0000 C   0  0
   12.4840  -16.7580    0.0000 C   0  0
   12.4840  -15.9330    0.0000 C   0  0
   11.7690  -15.5200    0.0000 C   0  0
   11.7690  -14.6960    0.0000 C   0  0
   12.4840  -14.2830    0.0000 C   0  0
   12.4840  -13.4580    0.0000 C   0  0
   13.1980  -13.0460    0.0000 C   0  0
   13.1980  -12.2200    0.0000 C   0  0
   12.4840  -11.8080    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))
LMGP01010905

> <Source_Id>
HMDB08114
LMGP01010905

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14794

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.4920  -11.9100    0.0000 C   0  0
   27.4920  -12.7360    0.0000 C   0  0  1  0  0  0
   26.7770  -13.1480    0.0000 C   0  0
   28.2060  -11.4980    0.0000 O   0  0
   26.0630  -12.7360    0.0000 O   0  0
   28.2060  -13.1480    0.0000 O   0  0
   28.2060  -10.6730    0.0000 P   0  0
   27.3810  -10.6730    0.0000 O   0  0
   29.0310  -10.6730    0.0000 O   0  5
   28.2060   -9.8480    0.0000 O   0  0
   28.9200   -9.4360    0.0000 C   0  0
   28.9200   -8.6100    0.0000 C   0  0
   29.6350   -8.1980    0.0000 N   0  3
   30.0480   -8.9120    0.0000 C   0  0
   29.2220   -7.4840    0.0000 C   0  0
   30.3490   -7.7860    0.0000 C   0  0
   24.6340  -15.2100    0.0000 C   0  0
   24.6340  -14.3860    0.0000 C   0  0
   23.9190  -13.9730    0.0000 C   0  0
   23.2050  -14.3860    0.0000 C   0  0
   22.4900  -13.9730    0.0000 C   0  0
   21.7760  -14.3860    0.0000 C   0  0
   21.0610  -13.9730    0.0000 C   0  0
   20.3470  -14.3860    0.0000 C   0  0
   19.6320  -13.9730    0.0000 C   0  0
   19.6320  -13.1480    0.0000 C   0  0
   20.3470  -12.7360    0.0000 C   0  0
   21.0610  -13.1480    0.0000 C   0  0
   21.7760  -12.7360    0.0000 C   0  0
   22.4900  -13.1480    0.0000 C   0  0
   23.2050  -12.7360    0.0000 C   0  0
   23.9190  -13.1480    0.0000 C   0  0
   24.6340  -12.7360    0.0000 C   0  0
   25.3480  -13.1480    0.0000 C   0  0
   25.3480  -13.9730    0.0000 O   0  0
   31.0640  -10.6730    0.0000 C   0  0
   31.7780  -10.2600    0.0000 C   0  0
   31.7780   -9.4360    0.0000 C   0  0
   32.4930   -9.0230    0.0000 C   0  0
   33.2070   -9.4360    0.0000 C   0  0
   33.9220   -9.0230    0.0000 C   0  0
   34.6360   -9.4360    0.0000 C   0  0
   34.6360  -10.2600    0.0000 C   0  0
   35.3510  -10.6730    0.0000 C   0  0
   35.3510  -11.4980    0.0000 C   0  0
   34.6360  -11.9100    0.0000 C   0  0
   34.6360  -12.7360    0.0000 C   0  0
   33.9220  -13.1480    0.0000 C   0  0
   33.2070  -12.7360    0.0000 C   0  0
   32.4930  -13.1480    0.0000 C   0  0
   31.7780  -12.7360    0.0000 C   0  0
   31.0640  -13.1480    0.0000 C   0  0
   30.3490  -12.7360    0.0000 C   0  0
   29.6350  -13.1480    0.0000 C   0  0
   28.9200  -12.7360    0.0000 C   0  0
   28.9200  -11.9100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08115

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14795

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.5030  -11.7250    0.0000 C   0  0
   13.7880  -12.1370    0.0000 C   0  0  1  0  0  0
   13.0740  -11.7250    0.0000 C   0  0
   15.2170  -12.1370    0.0000 O   0  0
   12.3600  -12.1370    0.0000 O   0  0
   13.7880  -12.9620    0.0000 O   0  0
   15.9320  -11.7250    0.0000 P   0  0
   16.3440  -12.4390    0.0000 O   0  0
   15.5190  -11.0100    0.0000 O   0  5
   16.6460  -11.3120    0.0000 O   0  0
   17.3610  -11.7250    0.0000 C   0  0
   18.0750  -11.3120    0.0000 C   0  0
   18.7900  -11.7250    0.0000 N   0  3
   19.2020  -11.0100    0.0000 C   0  0
   19.5040  -12.1370    0.0000 C   0  0
   18.3770  -12.4390    0.0000 C   0  0
    8.0730  -17.0870    0.0000 C   0  0
    7.3580  -16.6750    0.0000 C   0  0
    7.3580  -15.8500    0.0000 C   0  0
    6.6440  -15.4370    0.0000 C   0  0
    6.6440  -14.6120    0.0000 C   0  0
    5.9290  -14.2000    0.0000 C   0  0
    5.9290  -13.3750    0.0000 C   0  0
    5.2150  -12.9620    0.0000 C   0  0
    5.2150  -12.1370    0.0000 C   0  0
    5.9290  -11.7250    0.0000 C   0  0
    6.6440  -12.1370    0.0000 C   0  0
    7.3580  -11.7250    0.0000 C   0  0
    8.0730  -12.1370    0.0000 C   0  0
    8.7870  -11.7250    0.0000 C   0  0
    9.5020  -12.1370    0.0000 C   0  0
   10.2160  -11.7250    0.0000 C   0  0
   10.9310  -12.1370    0.0000 C   0  0
   11.6450  -11.7250    0.0000 C   0  0
   11.6450  -10.9000    0.0000 O   0  0
   13.7880  -15.4370    0.0000 C   0  0
   13.7880  -14.6120    0.0000 C   0  0
   14.5030  -14.2000    0.0000 C   0  0
   15.2170  -14.6120    0.0000 C   0  0
   15.2170  -15.4370    0.0000 C   0  0
   15.9320  -15.8500    0.0000 C   0  0
   15.9320  -16.6750    0.0000 C   0  0
   15.2170  -17.0870    0.0000 C   0  0
   15.2170  -17.9120    0.0000 C   0  0
   14.5030  -18.3250    0.0000 C   0  0
   13.7880  -17.9120    0.0000 C   0  0
   13.0740  -18.3250    0.0000 C   0  0
   12.3600  -17.9120    0.0000 C   0  0
   12.3600  -17.0870    0.0000 C   0  0
   11.6450  -16.6750    0.0000 C   0  0
   11.6450  -15.8500    0.0000 C   0  0
   12.3600  -15.4370    0.0000 C   0  0
   12.3600  -14.6120    0.0000 C   0  0
   13.0740  -14.2000    0.0000 C   0  0
   13.0740  -13.3750    0.0000 C   0  0
   12.3600  -12.9620    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
LMGP01010907

> <Source_Id>
HMDB08116
LMGP01010907

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14796

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   28.5180  -12.8950    0.0000 C   0  0
   28.5180  -13.7200    0.0000 C   0  0  1  0  0  0
   27.8040  -14.1330    0.0000 C   0  0
   29.2320  -12.4830    0.0000 O   0  0
   27.0890  -13.7200    0.0000 O   0  0
   29.2320  -14.1330    0.0000 O   0  0
   29.2320  -11.6580    0.0000 P   0  0
   28.4070  -11.6580    0.0000 O   0  0
   30.0570  -11.6580    0.0000 O   0  5
   29.2320  -10.8330    0.0000 O   0  0
   29.9470  -10.4200    0.0000 C   0  0
   29.9470   -9.5950    0.0000 C   0  0
   30.6610   -9.1830    0.0000 N   0  3
   31.0740   -9.8970    0.0000 C   0  0
   30.2490   -8.4680    0.0000 C   0  0
   31.3760   -8.7700    0.0000 C   0  0
   25.6600  -16.1950    0.0000 C   0  0
   25.6600  -15.3700    0.0000 C   0  0
   24.9460  -14.9580    0.0000 C   0  0
   24.2310  -15.3700    0.0000 C   0  0
   23.5170  -14.9580    0.0000 C   0  0
   22.8020  -15.3700    0.0000 C   0  0
   22.0880  -14.9580    0.0000 C   0  0
   21.3730  -15.3700    0.0000 C   0  0
   20.6590  -14.9580    0.0000 C   0  0
   20.6590  -14.1330    0.0000 C   0  0
   21.3730  -13.7200    0.0000 C   0  0
   22.0880  -14.1330    0.0000 C   0  0
   22.8020  -13.7200    0.0000 C   0  0
   23.5170  -14.1330    0.0000 C   0  0
   24.2310  -13.7200    0.0000 C   0  0
   24.9460  -14.1330    0.0000 C   0  0
   25.6600  -13.7200    0.0000 C   0  0
   26.3740  -14.1330    0.0000 C   0  0
   26.3740  -14.9580    0.0000 O   0  0
   44.9510  -14.1330    0.0000 C   0  0
   44.2360  -13.7200    0.0000 C   0  0
   43.5220  -14.1330    0.0000 C   0  0
   42.8070  -13.7200    0.0000 C   0  0
   42.0930  -14.1330    0.0000 C   0  0
   41.3780  -13.7200    0.0000 C   0  0
   40.6640  -14.1330    0.0000 C   0  0
   39.9500  -13.7200    0.0000 C   0  0
   39.2350  -14.1330    0.0000 C   0  0
   38.5200  -13.7200    0.0000 C   0  0
   37.8060  -14.1330    0.0000 C   0  0
   37.0920  -13.7200    0.0000 C   0  0
   36.3770  -14.1330    0.0000 C   0  0
   35.6630  -13.7200    0.0000 C   0  0
   34.9480  -14.1330    0.0000 C   0  0
   34.2340  -13.7200    0.0000 C   0  0
   33.5190  -14.1330    0.0000 C   0  0
   32.8050  -13.7200    0.0000 C   0  0
   32.0900  -14.1330    0.0000 C   0  0
   31.3760  -13.7200    0.0000 C   0  0
   30.6610  -14.1330    0.0000 C   0  0
   29.9470  -13.7200    0.0000 C   0  0
   29.9470  -12.8950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:0)
LMGP01010909

> <Source_Id>
HMDB08117
LMGP01010909

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14797

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   25.7340   -8.7240    0.0000 C   0  0
   25.7340   -7.8980    0.0000 C   0  0  1  0  0  0
   25.0190   -7.4860    0.0000 C   0  0
   25.0190   -9.1360    0.0000 O   0  0
   24.3050   -7.8980    0.0000 O   0  0
   26.4480   -7.4860    0.0000 O   0  0
   25.0190   -9.9610    0.0000 P   0  0
   25.8440   -9.9610    0.0000 O   0  0
   24.1940   -9.9610    0.0000 O   0  5
   25.0190  -10.7860    0.0000 O   0  0
   24.3050  -11.1980    0.0000 C   0  0
   24.3050  -12.0240    0.0000 C   0  0
   23.5900  -12.4360    0.0000 N   0  3
   23.1780  -11.7220    0.0000 C   0  0
   24.0030  -13.1500    0.0000 C   0  0
   22.8760  -12.8480    0.0000 C   0  0
   20.0180  -12.8480    0.0000 C   0  0
   19.3040  -12.4360    0.0000 C   0  0
   19.3040  -11.6110    0.0000 C   0  0
   18.5890  -11.1980    0.0000 C   0  0
   18.5890  -10.3740    0.0000 C   0  0
   17.8750   -9.9610    0.0000 C   0  0
   17.8750   -9.1360    0.0000 C   0  0
   17.1600   -8.7240    0.0000 C   0  0
   17.1600   -7.8980    0.0000 C   0  0
   17.8750   -7.4860    0.0000 C   0  0
   18.5890   -7.8980    0.0000 C   0  0
   19.3040   -7.4860    0.0000 C   0  0
   20.0180   -7.8980    0.0000 C   0  0
   20.7320   -7.4860    0.0000 C   0  0
   21.4470   -7.8980    0.0000 C   0  0
   22.1620   -7.4860    0.0000 C   0  0
   22.8760   -7.8980    0.0000 C   0  0
   23.5900   -7.4860    0.0000 C   0  0
   23.5900   -6.6610    0.0000 O   0  0
   33.5930   -2.5360    0.0000 C   0  0
   34.3080   -2.9480    0.0000 C   0  0
   34.3080   -3.7740    0.0000 C   0  0
   35.0220   -4.1860    0.0000 C   0  0
   35.0220   -5.0110    0.0000 C   0  0
   35.7360   -5.4240    0.0000 C   0  0
   35.7360   -6.2480    0.0000 C   0  0
   36.4510   -6.6610    0.0000 C   0  0
   36.4510   -7.4860    0.0000 C   0  0
   35.7360   -7.8980    0.0000 C   0  0
   35.0220   -7.4860    0.0000 C   0  0
   34.3080   -7.8980    0.0000 C   0  0
   33.5930   -7.4860    0.0000 C   0  0
   32.8780   -7.8980    0.0000 C   0  0
   32.1640   -7.4860    0.0000 C   0  0
   31.4500   -7.8980    0.0000 C   0  0
   30.7350   -7.4860    0.0000 C   0  0
   30.0210   -7.8980    0.0000 C   0  0
   29.3060   -7.4860    0.0000 C   0  0
   28.5920   -7.8980    0.0000 C   0  0
   27.8770   -7.4860    0.0000 C   0  0
   27.1630   -7.8980    0.0000 C   0  0
   27.1630   -8.7240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:1(13Z))

> <Source_Id>
HMDB08118

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14798

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   26.0690   -8.1780    0.0000 C   0  0
   26.0690   -7.3520    0.0000 C   0  0  1  0  0  0
   25.3550   -6.9400    0.0000 C   0  0
   25.3550   -8.5900    0.0000 O   0  0
   24.6400   -7.3520    0.0000 O   0  0
   26.7840   -6.9400    0.0000 O   0  0
   25.3550   -9.4150    0.0000 P   0  0
   26.1800   -9.4150    0.0000 O   0  0
   24.5300   -9.4150    0.0000 O   0  5
   25.3550  -10.2400    0.0000 O   0  0
   24.6400  -10.6520    0.0000 C   0  0
   24.6400  -11.4780    0.0000 C   0  0
   23.9260  -11.8900    0.0000 N   0  3
   23.5130  -11.1760    0.0000 C   0  0
   24.3380  -12.6040    0.0000 C   0  0
   23.2110  -12.3020    0.0000 C   0  0
   20.3540  -12.3020    0.0000 C   0  0
   19.6390  -11.8900    0.0000 C   0  0
   19.6390  -11.0650    0.0000 C   0  0
   18.9240  -10.6520    0.0000 C   0  0
   18.9240   -9.8280    0.0000 C   0  0
   18.2100   -9.4150    0.0000 C   0  0
   18.2100   -8.5900    0.0000 C   0  0
   17.4960   -8.1780    0.0000 C   0  0
   17.4960   -7.3520    0.0000 C   0  0
   18.2100   -6.9400    0.0000 C   0  0
   18.9240   -7.3520    0.0000 C   0  0
   19.6390   -6.9400    0.0000 C   0  0
   20.3540   -7.3520    0.0000 C   0  0
   21.0680   -6.9400    0.0000 C   0  0
   21.7820   -7.3520    0.0000 C   0  0
   22.4970   -6.9400    0.0000 C   0  0
   23.2110   -7.3520    0.0000 C   0  0
   23.9260   -6.9400    0.0000 C   0  0
   23.9260   -6.1150    0.0000 O   0  0
   33.9280   -4.4650    0.0000 C   0  0
   34.6430   -4.8780    0.0000 C   0  0
   35.3570   -4.4650    0.0000 C   0  0
   36.0720   -4.8780    0.0000 C   0  0
   36.7860   -4.4650    0.0000 C   0  0
   37.5010   -4.8780    0.0000 C   0  0
   37.5010   -5.7020    0.0000 C   0  0
   36.7860   -6.1150    0.0000 C   0  0
   36.7860   -6.9400    0.0000 C   0  0
   36.0720   -7.3520    0.0000 C   0  0
   35.3570   -6.9400    0.0000 C   0  0
   34.6430   -7.3520    0.0000 C   0  0
   33.9280   -6.9400    0.0000 C   0  0
   33.2140   -7.3520    0.0000 C   0  0
   32.4990   -6.9400    0.0000 C   0  0
   31.7850   -7.3520    0.0000 C   0  0
   31.0700   -6.9400    0.0000 C   0  0
   30.3560   -7.3520    0.0000 C   0  0
   29.6420   -6.9400    0.0000 C   0  0
   28.9270   -7.3520    0.0000 C   0  0
   28.2130   -6.9400    0.0000 C   0  0
   27.4980   -7.3520    0.0000 C   0  0
   27.4980   -8.1780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08119

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14799

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   13.5610  -15.0160    0.0000 C   0  0
   13.5610  -14.1910    0.0000 C   0  0  1  0  0  0
   12.8470  -13.7790    0.0000 C   0  0
   12.8470  -15.4290    0.0000 O   0  0
   12.1320  -14.1910    0.0000 O   0  0
   14.2760  -13.7790    0.0000 O   0  0
   12.8470  -16.2540    0.0000 P   0  0
   13.6720  -16.2540    0.0000 O   0  0
   12.0220  -16.2540    0.0000 O   0  5
   12.8470  -17.0790    0.0000 O   0  0
   12.1320  -17.4910    0.0000 C   0  0
   12.1320  -18.3160    0.0000 C   0  0
   11.4180  -18.7290    0.0000 N   0  3
   11.0060  -18.0140    0.0000 C   0  0
   11.8300  -19.4430    0.0000 C   0  0
   10.7040  -19.1410    0.0000 C   0  0
   19.2770  -12.5410    0.0000 C   0  0
   18.5630  -12.9540    0.0000 C   0  0
   17.8480  -12.5410    0.0000 C   0  0
   17.8480  -11.7160    0.0000 C   0  0
   17.1340  -11.3040    0.0000 C   0  0
   17.1340  -10.4790    0.0000 C   0  0
   17.8480  -10.0660    0.0000 C   0  0
   18.5630  -10.4790    0.0000 C   0  0
   19.2770  -10.0660    0.0000 C   0  0
   19.9920  -10.4790    0.0000 C   0  0
   19.9920  -11.3040    0.0000 C   0  0
   20.7060  -11.7160    0.0000 C   0  0
   20.7060  -12.5410    0.0000 C   0  0
   19.9920  -12.9540    0.0000 C   0  0
   19.9920  -13.7790    0.0000 C   0  0
   19.2770  -14.1910    0.0000 C   0  0
   18.5630  -13.7790    0.0000 C   0  0
   17.8480  -14.1910    0.0000 C   0  0
   17.1340  -13.7790    0.0000 C   0  0
   16.4190  -14.1910    0.0000 C   0  0
   15.7050  -13.7790    0.0000 C   0  0
   14.9900  -14.1910    0.0000 C   0  0
   14.9900  -15.0160    0.0000 O   0  0
    7.8460  -19.1410    0.0000 C   0  0
    7.1310  -18.7290    0.0000 C   0  0
    7.1310  -17.9040    0.0000 C   0  0
    6.4170  -17.4910    0.0000 C   0  0
    6.4170  -16.6660    0.0000 C   0  0
    5.7020  -16.2540    0.0000 C   0  0
    5.7020  -15.4290    0.0000 C   0  0
    4.9880  -15.0160    0.0000 C   0  0
    4.9880  -14.1910    0.0000 C   0  0
    5.7020  -13.7790    0.0000 C   0  0
    6.4170  -14.1910    0.0000 C   0  0
    7.1310  -13.7790    0.0000 C   0  0
    7.8460  -14.1910    0.0000 C   0  0
    8.5600  -13.7790    0.0000 C   0  0
    9.2750  -14.1910    0.0000 C   0  0
    9.9890  -13.7790    0.0000 C   0  0
   10.7040  -14.1910    0.0000 C   0  0
   11.4180  -13.7790    0.0000 C   0  0
   11.4180  -12.9540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 57  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08120

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14800

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   14.3430  -12.1250    0.0000 C   0  0
   13.6280  -12.5370    0.0000 C   0  0  1  0  0  0
   12.9140  -12.1250    0.0000 C   0  0
   15.0570  -12.5370    0.0000 O   0  0
   12.1990  -12.5370    0.0000 O   0  0
   13.6280  -13.3620    0.0000 O   0  0
   15.7720  -12.1250    0.0000 P   0  0
   16.1840  -12.8390    0.0000 O   0  0
   15.3590  -11.4100    0.0000 O   0  5
   16.4860  -11.7120    0.0000 O   0  0
   17.2010  -12.1250    0.0000 C   0  0
   17.9150  -11.7120    0.0000 C   0  0
   18.6300  -12.1250    0.0000 N   0  3
   19.0420  -11.4100    0.0000 C   0  0
   19.3440  -12.5370    0.0000 C   0  0
   18.2170  -12.8390    0.0000 C   0  0
    0.0530  -13.7750    0.0000 C   0  0
    0.7680  -13.3620    0.0000 C   0  0
    1.4820  -13.7750    0.0000 C   0  0
    2.1970  -13.3620    0.0000 C   0  0
    2.9110  -13.7750    0.0000 C   0  0
    3.6260  -13.3620    0.0000 C   0  0
    4.3400  -13.7750    0.0000 C   0  0
    5.0550  -13.3620    0.0000 C   0  0
    5.0550  -12.5370    0.0000 C   0  0
    5.7690  -12.1250    0.0000 C   0  0
    6.4840  -12.5370    0.0000 C   0  0
    7.1980  -12.1250    0.0000 C   0  0
    7.9120  -12.5370    0.0000 C   0  0
    8.6270  -12.1250    0.0000 C   0  0
    9.3420  -12.5370    0.0000 C   0  0
   10.0560  -12.1250    0.0000 C   0  0
   10.7700  -12.5370    0.0000 C   0  0
   11.4850  -12.1250    0.0000 C   0  0
   11.4850  -11.3000    0.0000 O   0  0
   13.6280  -20.7870    0.0000 C   0  0
   13.6280  -19.9620    0.0000 C   0  0
   12.9140  -19.5500    0.0000 C   0  0
   12.9140  -18.7250    0.0000 C   0  0
   12.1990  -18.3120    0.0000 C   0  0
   12.1990  -17.4870    0.0000 C   0  0
   12.9140  -17.0750    0.0000 C   0  0
   13.6280  -17.4870    0.0000 C   0  0
   14.3430  -17.0750    0.0000 C   0  0
   15.0570  -17.4870    0.0000 C   0  0
   15.0570  -18.3120    0.0000 C   0  0
   15.7720  -18.7250    0.0000 C   0  0
   16.4860  -18.3120    0.0000 C   0  0
   16.4860  -17.4870    0.0000 C   0  0
   17.2010  -17.0750    0.0000 C   0  0
   17.2010  -16.2500    0.0000 C   0  0
   16.4860  -15.8370    0.0000 C   0  0
   15.7720  -16.2500    0.0000 C   0  0
   15.0570  -15.8370    0.0000 C   0  0
   15.0570  -15.0120    0.0000 C   0  0
   14.3430  -14.6000    0.0000 C   0  0
   14.3430  -13.7750    0.0000 C   0  0
   15.0570  -13.3620    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08121

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14801

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   24.3890   -8.3820    0.0000 C   0  0
   24.3890   -7.5560    0.0000 C   0  0  1  0  0  0
   23.6740   -7.1440    0.0000 C   0  0
   23.6740   -8.7940    0.0000 O   0  0
   22.9600   -7.5560    0.0000 O   0  0
   25.1030   -7.1440    0.0000 O   0  0
   23.6740   -9.6190    0.0000 P   0  0
   24.5000   -9.6190    0.0000 O   0  0
   22.8500   -9.6190    0.0000 O   0  5
   23.6740  -10.4440    0.0000 O   0  0
   22.9600  -10.8560    0.0000 C   0  0
   22.9600  -11.6820    0.0000 C   0  0
   22.2460  -12.0940    0.0000 N   0  3
   21.8330  -11.3800    0.0000 C   0  0
   22.6580  -12.8080    0.0000 C   0  0
   21.5310  -12.5060    0.0000 C   0  0
   18.6730  -12.5060    0.0000 C   0  0
   17.9590  -12.0940    0.0000 C   0  0
   17.9590  -11.2690    0.0000 C   0  0
   17.2440  -10.8560    0.0000 C   0  0
   17.2440  -10.0320    0.0000 C   0  0
   16.5300   -9.6190    0.0000 C   0  0
   16.5300   -8.7940    0.0000 C   0  0
   15.8150   -8.3820    0.0000 C   0  0
   15.8150   -7.5560    0.0000 C   0  0
   16.5300   -7.1440    0.0000 C   0  0
   17.2440   -7.5560    0.0000 C   0  0
   17.9590   -7.1440    0.0000 C   0  0
   18.6730   -7.5560    0.0000 C   0  0
   19.3880   -7.1440    0.0000 C   0  0
   20.1020   -7.5560    0.0000 C   0  0
   20.8170   -7.1440    0.0000 C   0  0
   21.5310   -7.5560    0.0000 C   0  0
   22.2460   -7.1440    0.0000 C   0  0
   22.2460   -6.3190    0.0000 O   0  0
   28.6760   -5.9060    0.0000 C   0  0
   27.9610   -6.3190    0.0000 C   0  0
   27.2470   -5.9060    0.0000 C   0  0
   27.2470   -5.0820    0.0000 C   0  0
   27.9610   -4.6690    0.0000 C   0  0
   27.9610   -3.8440    0.0000 C   0  0
   28.6760   -3.4320    0.0000 C   0  0
   29.3900   -3.8440    0.0000 C   0  0
   30.1050   -3.4320    0.0000 C   0  0
   30.8190   -3.8440    0.0000 C   0  0
   30.8190   -4.6690    0.0000 C   0  0
   31.5340   -5.0820    0.0000 C   0  0
   31.5340   -5.9060    0.0000 C   0  0
   30.8190   -6.3190    0.0000 C   0  0
   30.8190   -7.1440    0.0000 C   0  0
   30.1050   -7.5560    0.0000 C   0  0
   29.3900   -7.1440    0.0000 C   0  0
   28.6760   -7.5560    0.0000 C   0  0
   27.9610   -7.1440    0.0000 C   0  0
   27.2470   -7.5560    0.0000 C   0  0
   26.5320   -7.1440    0.0000 C   0  0
   25.8180   -7.5560    0.0000 C   0  0
   25.8180   -8.3820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14802

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.0050  -12.8950    0.0000 C   0  0
   14.2910  -13.3070    0.0000 C   0  0  1  0  0  0
   13.5760  -12.8950    0.0000 C   0  0
   15.7200  -13.3070    0.0000 O   0  0
   12.8620  -13.3070    0.0000 O   0  0
   14.2910  -14.1320    0.0000 O   0  0
   16.4340  -12.8950    0.0000 P   0  0
   16.8470  -13.6090    0.0000 O   0  0
   16.0220  -12.1800    0.0000 O   0  5
   17.1490  -12.4820    0.0000 O   0  0
   17.8630  -12.8950    0.0000 C   0  0
   18.5780  -12.4820    0.0000 C   0  0
   19.2920  -12.8950    0.0000 N   0  3
   19.7040  -12.1800    0.0000 C   0  0
   20.0060  -13.3070    0.0000 C   0  0
   18.8800  -13.6090    0.0000 C   0  0
    0.7160  -14.5450    0.0000 C   0  0
    1.4300  -14.1320    0.0000 C   0  0
    2.1450  -14.5450    0.0000 C   0  0
    2.8590  -14.1320    0.0000 C   0  0
    3.5740  -14.5450    0.0000 C   0  0
    4.2880  -14.1320    0.0000 C   0  0
    5.0030  -14.5450    0.0000 C   0  0
    5.7170  -14.1320    0.0000 C   0  0
    5.7170  -13.3070    0.0000 C   0  0
    6.4320  -12.8950    0.0000 C   0  0
    7.1460  -13.3070    0.0000 C   0  0
    7.8600  -12.8950    0.0000 C   0  0
    8.5750  -13.3070    0.0000 C   0  0
    9.2890  -12.8950    0.0000 C   0  0
   10.0040  -13.3070    0.0000 C   0  0
   10.7180  -12.8950    0.0000 C   0  0
   11.4330  -13.3070    0.0000 C   0  0
   12.1470  -12.8950    0.0000 C   0  0
   12.1470  -12.0700    0.0000 O   0  0
   12.8620  -21.5570    0.0000 C   0  0
   12.8620  -20.7320    0.0000 C   0  0
   12.1470  -20.3200    0.0000 C   0  0
   12.1470  -19.4950    0.0000 C   0  0
   12.8620  -19.0820    0.0000 C   0  0
   12.8620  -18.2570    0.0000 C   0  0
   13.5760  -17.8450    0.0000 C   0  0
   14.2910  -18.2570    0.0000 C   0  0
   15.0050  -17.8450    0.0000 C   0  0
   15.7200  -18.2570    0.0000 C   0  0
   15.7200  -19.0820    0.0000 C   0  0
   16.4340  -19.4950    0.0000 C   0  0
   17.1490  -19.0820    0.0000 C   0  0
   17.1490  -18.2570    0.0000 C   0  0
   17.8630  -17.8450    0.0000 C   0  0
   17.8630  -17.0200    0.0000 C   0  0
   17.1490  -16.6070    0.0000 C   0  0
   16.4340  -17.0200    0.0000 C   0  0
   15.7200  -16.6070    0.0000 C   0  0
   15.7200  -15.7820    0.0000 C   0  0
   15.0050  -15.3700    0.0000 C   0  0
   15.0050  -14.5450    0.0000 C   0  0
   15.7200  -14.1320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010913

> <Source_Id>
HMDB08123
LMGP01010913

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14803

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   28.9280  -14.4850    0.0000 C   0  0
   28.9280  -15.3100    0.0000 C   0  0  1  0  0  0
   28.2140  -15.7230    0.0000 C   0  0
   29.6430  -14.0730    0.0000 O   0  0
   27.4990  -15.3100    0.0000 O   0  0
   29.6430  -15.7230    0.0000 O   0  0
   29.6430  -13.2480    0.0000 P   0  0
   28.8180  -13.2480    0.0000 O   0  0
   30.4680  -13.2480    0.0000 O   0  5
   29.6430  -12.4230    0.0000 O   0  0
   30.3570  -12.0100    0.0000 C   0  0
   30.3570  -11.1850    0.0000 C   0  0
   31.0720  -10.7730    0.0000 N   0  3
   31.4840  -11.4870    0.0000 C   0  0
   30.6590  -10.0580    0.0000 C   0  0
   31.7860  -10.3600    0.0000 C   0  0
   26.0700  -17.7850    0.0000 C   0  0
   26.0700  -16.9600    0.0000 C   0  0
   25.3560  -16.5480    0.0000 C   0  0
   24.6420  -16.9600    0.0000 C   0  0
   23.9270  -16.5480    0.0000 C   0  0
   23.2130  -16.9600    0.0000 C   0  0
   22.4980  -16.5480    0.0000 C   0  0
   21.7840  -16.9600    0.0000 C   0  0
   21.0690  -16.5480    0.0000 C   0  0
   21.0690  -15.7230    0.0000 C   0  0
   21.7840  -15.3100    0.0000 C   0  0
   22.4980  -15.7230    0.0000 C   0  0
   23.2130  -15.3100    0.0000 C   0  0
   23.9270  -15.7230    0.0000 C   0  0
   24.6420  -15.3100    0.0000 C   0  0
   25.3560  -15.7230    0.0000 C   0  0
   26.0700  -15.3100    0.0000 C   0  0
   26.7850  -15.7230    0.0000 C   0  0
   26.7850  -16.5480    0.0000 O   0  0
   46.7900  -15.7230    0.0000 C   0  0
   46.0760  -15.3100    0.0000 C   0  0
   45.3610  -15.7230    0.0000 C   0  0
   44.6470  -15.3100    0.0000 C   0  0
   43.9320  -15.7230    0.0000 C   0  0
   43.2180  -15.3100    0.0000 C   0  0
   42.5030  -15.7230    0.0000 C   0  0
   41.7890  -15.3100    0.0000 C   0  0
   41.0740  -15.7230    0.0000 C   0  0
   40.3600  -15.3100    0.0000 C   0  0
   39.6450  -15.7230    0.0000 C   0  0
   38.9310  -15.3100    0.0000 C   0  0
   38.2160  -15.7230    0.0000 C   0  0
   37.5020  -15.3100    0.0000 C   0  0
   36.7880  -15.7230    0.0000 C   0  0
   36.0730  -15.3100    0.0000 C   0  0
   35.3590  -15.7230    0.0000 C   0  0
   34.6440  -15.3100    0.0000 C   0  0
   33.9300  -15.7230    0.0000 C   0  0
   33.2150  -15.3100    0.0000 C   0  0
   32.5010  -15.7230    0.0000 C   0  0
   31.7860  -15.3100    0.0000 C   0  0
   31.0720  -15.7230    0.0000 C   0  0
   30.3570  -15.3100    0.0000 C   0  0
   30.3570  -14.4850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/24:0)
LMGP01010915

> <Source_Id>
HMDB08124
LMGP01010915

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14804

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   26.5470   -8.2080    0.0000 C   0  0
   26.5470   -7.3830    0.0000 C   0  0  1  0  0  0
   25.8330   -6.9700    0.0000 C   0  0
   25.8330   -8.6200    0.0000 O   0  0
   25.1180   -7.3830    0.0000 O   0  0
   27.2620   -6.9700    0.0000 O   0  0
   25.8330   -9.4460    0.0000 P   0  0
   26.6580   -9.4460    0.0000 O   0  0
   25.0080   -9.4460    0.0000 O   0  5
   25.8330  -10.2700    0.0000 O   0  0
   25.1180  -10.6830    0.0000 C   0  0
   25.1180  -11.5080    0.0000 C   0  0
   24.4040  -11.9200    0.0000 N   0  3
   23.9910  -11.2060    0.0000 C   0  0
   24.8160  -12.6350    0.0000 C   0  0
   23.6890  -12.3330    0.0000 C   0  0
   20.8320  -12.3330    0.0000 C   0  0
   20.1170  -11.9200    0.0000 C   0  0
   20.1170  -11.0960    0.0000 C   0  0
   19.4030  -10.6830    0.0000 C   0  0
   19.4030   -9.8580    0.0000 C   0  0
   18.6880   -9.4460    0.0000 C   0  0
   18.6880   -8.6200    0.0000 C   0  0
   17.9740   -8.2080    0.0000 C   0  0
   17.9740   -7.3830    0.0000 C   0  0
   18.6880   -6.9700    0.0000 C   0  0
   19.4030   -7.3830    0.0000 C   0  0
   20.1170   -6.9700    0.0000 C   0  0
   20.8320   -7.3830    0.0000 C   0  0
   21.5460   -6.9700    0.0000 C   0  0
   22.2600   -7.3830    0.0000 C   0  0
   22.9750   -6.9700    0.0000 C   0  0
   23.6890   -7.3830    0.0000 C   0  0
   24.4040   -6.9700    0.0000 C   0  0
   24.4040   -6.1460    0.0000 O   0  0
   35.8350   -2.0210    0.0000 C   0  0
   36.5500   -2.4330    0.0000 C   0  0
   36.5500   -3.2580    0.0000 C   0  0
   37.2640   -3.6700    0.0000 C   0  0
   37.2640   -4.4960    0.0000 C   0  0
   37.9790   -4.9080    0.0000 C   0  0
   37.9790   -5.7330    0.0000 C   0  0
   38.6930   -6.1460    0.0000 C   0  0
   38.6930   -6.9700    0.0000 C   0  0
   37.9790   -7.3830    0.0000 C   0  0
   37.2640   -6.9700    0.0000 C   0  0
   36.5500   -7.3830    0.0000 C   0  0
   35.8350   -6.9700    0.0000 C   0  0
   35.1210   -7.3830    0.0000 C   0  0
   34.4060   -6.9700    0.0000 C   0  0
   33.6920   -7.3830    0.0000 C   0  0
   32.9780   -6.9700    0.0000 C   0  0
   32.2630   -7.3830    0.0000 C   0  0
   31.5490   -6.9700    0.0000 C   0  0
   30.8340   -7.3830    0.0000 C   0  0
   30.1200   -6.9700    0.0000 C   0  0
   29.4050   -7.3830    0.0000 C   0  0
   28.6910   -6.9700    0.0000 C   0  0
   27.9760   -7.3830    0.0000 C   0  0
   27.9760   -8.2080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/24:1(15Z))

> <Source_Id>
HMDB08125

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14805

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   13.4500  -10.4120    0.0000 C   0  0
   12.7350  -10.8250    0.0000 C   0  0
   12.0210  -10.4120    0.0000 C   0  0
   14.1640  -10.8250    0.0000 O   0  0
   11.3060  -10.8250    0.0000 O   0  0
   12.7350  -11.6500    0.0000 O   0  0
   14.8790  -10.4120    0.0000 P   0  0
   15.2910  -11.1270    0.0000 O   0  0
   14.4660   -9.6980    0.0000 O   0  5
   15.5930  -10.0000    0.0000 O   0  0
   16.3080  -10.4120    0.0000 C   0  0
   17.0220  -10.0000    0.0000 C   0  0
   17.7370  -10.4120    0.0000 N   0  3
   18.1490   -9.6980    0.0000 C   0  0
   18.4510  -10.8250    0.0000 C   0  0
   17.3240  -11.1270    0.0000 C   0  0
    7.0200  -15.7750    0.0000 C   0  0
    6.3050  -15.3620    0.0000 C   0  0
    6.3050  -14.5370    0.0000 C   0  0
    5.5910  -14.1250    0.0000 C   0  0
    5.5910  -13.3000    0.0000 C   0  0
    4.8760  -12.8870    0.0000 C   0  0
    4.8760  -12.0620    0.0000 C   0  0
    4.1620  -11.6500    0.0000 C   0  0
    4.1620  -10.8250    0.0000 C   0  0
    4.8760  -10.4120    0.0000 C   0  0
    5.5910  -10.8250    0.0000 C   0  0
    6.3050  -10.4120    0.0000 C   0  0
    7.0200  -10.8250    0.0000 C   0  0
    7.7340  -10.4120    0.0000 C   0  0
    8.4490  -10.8250    0.0000 C   0  0
    9.1630  -10.4120    0.0000 C   0  0
    9.8780  -10.8250    0.0000 C   0  0
   10.5920  -10.4120    0.0000 C   0  0
   10.5920   -9.5870    0.0000 O   0  0
   12.0210  -12.0620    0.0000 C   0  0
   12.0210  -12.8870    0.0000 C   0  0
   12.7350  -13.3000    0.0000 C   0  0
   12.7350  -14.1250    0.0000 C   0  0
   13.4500  -14.5370    0.0000 C   0  0
   13.4500  -15.3620    0.0000 C   0  0
   14.1640  -15.7750    0.0000 C   0  0
   14.1640  -16.6000    0.0000 C   0  0
   14.8790  -17.0120    0.0000 C   0  0
   14.8790  -17.8370    0.0000 C   0  0
   15.5930  -18.2500    0.0000 C   0  0
   15.5930  -19.0750    0.0000 C   0  0
   16.3080  -19.4870    0.0000 C   0  0
   16.3080  -20.3120    0.0000 C   0  0
   17.0220  -20.7250    0.0000 C   0  0
   17.0220  -21.5500    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/dm16:0)

> <Source_Id>
HMDB08126

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14806

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   12.5460  -10.9580    0.0000 C   0  0
   11.8310  -11.3700    0.0000 C   0  0
   11.1170  -10.9580    0.0000 C   0  0
   13.2600  -11.3700    0.0000 O   0  0
   10.4020  -11.3700    0.0000 O   0  0
   11.8310  -12.1960    0.0000 O   0  0
   13.9740  -10.9580    0.0000 P   0  0
   14.3870  -11.6720    0.0000 O   0  0
   13.5620  -10.2440    0.0000 O   0  5
   14.6890  -10.5460    0.0000 O   0  0
   15.4040  -10.9580    0.0000 C   0  0
   16.1180  -10.5460    0.0000 C   0  0
   16.8320  -10.9580    0.0000 N   0  3
   17.2450  -10.2440    0.0000 C   0  0
   17.5470  -11.3700    0.0000 C   0  0
   16.4200  -11.6720    0.0000 C   0  0
    6.1150  -16.3200    0.0000 C   0  0
    5.4010  -15.9080    0.0000 C   0  0
    5.4010  -15.0830    0.0000 C   0  0
    4.6860  -14.6700    0.0000 C   0  0
    4.6860  -13.8460    0.0000 C   0  0
    3.9720  -13.4330    0.0000 C   0  0
    3.9720  -12.6080    0.0000 C   0  0
    3.2570  -12.1960    0.0000 C   0  0
    3.2570  -11.3700    0.0000 C   0  0
    3.9720  -10.9580    0.0000 C   0  0
    4.6860  -11.3700    0.0000 C   0  0
    5.4010  -10.9580    0.0000 C   0  0
    6.1150  -11.3700    0.0000 C   0  0
    6.8300  -10.9580    0.0000 C   0  0
    7.5440  -11.3700    0.0000 C   0  0
    8.2590  -10.9580    0.0000 C   0  0
    8.9730  -11.3700    0.0000 C   0  0
    9.6880  -10.9580    0.0000 C   0  0
    9.6880  -10.1330    0.0000 O   0  0
   11.1170  -12.6080    0.0000 C   0  0
   11.1170  -13.4330    0.0000 C   0  0
   11.8310  -13.8460    0.0000 C   0  0
   11.8310  -14.6700    0.0000 C   0  0
   12.5460  -15.0830    0.0000 C   0  0
   12.5460  -15.9080    0.0000 C   0  0
   13.2600  -16.3200    0.0000 C   0  0
   13.2600  -17.1460    0.0000 C   0  0
   13.9740  -17.5580    0.0000 C   0  0
   13.9740  -18.3830    0.0000 C   0  0
   14.6890  -18.7960    0.0000 C   0  0
   14.6890  -19.6200    0.0000 C   0  0
   15.4040  -20.0330    0.0000 C   0  0
   15.4040  -20.8580    0.0000 C   0  0
   16.1180  -21.2700    0.0000 C   0  0
   16.1180  -22.0960    0.0000 C   0  0
   16.8320  -22.5080    0.0000 C   0  0
   16.8320  -23.3330    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/dm18:0)

> <Source_Id>
HMDB08127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14807

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   14.6370  -11.4970    0.0000 C   0  0
   13.9220  -11.9090    0.0000 C   0  0
   13.2080  -11.4970    0.0000 C   0  0
   15.3510  -11.9090    0.0000 O   0  0
   12.4930  -11.9090    0.0000 O   0  0
   13.9220  -12.7340    0.0000 O   0  0
   16.0660  -11.4970    0.0000 P   0  0
   16.4780  -12.2110    0.0000 O   0  0
   15.6530  -10.7820    0.0000 O   0  5
   16.7800  -11.0840    0.0000 O   0  0
   17.4950  -11.4970    0.0000 C   0  0
   18.2090  -11.0840    0.0000 C   0  0
   18.9240  -11.4970    0.0000 N   0  3
   19.3360  -10.7820    0.0000 C   0  0
   19.6380  -11.9090    0.0000 C   0  0
   18.5110  -12.2110    0.0000 C   0  0
    8.2070  -16.8590    0.0000 C   0  0
    7.4920  -16.4470    0.0000 C   0  0
    7.4920  -15.6220    0.0000 C   0  0
    6.7780  -15.2090    0.0000 C   0  0
    6.7780  -14.3840    0.0000 C   0  0
    6.0630  -13.9720    0.0000 C   0  0
    6.0630  -13.1470    0.0000 C   0  0
    5.3490  -12.7340    0.0000 C   0  0
    5.3490  -11.9090    0.0000 C   0  0
    6.0630  -11.4970    0.0000 C   0  0
    6.7780  -11.9090    0.0000 C   0  0
    7.4920  -11.4970    0.0000 C   0  0
    8.2070  -11.9090    0.0000 C   0  0
    8.9210  -11.4970    0.0000 C   0  0
    9.6360  -11.9090    0.0000 C   0  0
   10.3500  -11.4970    0.0000 C   0  0
   11.0640  -11.9090    0.0000 C   0  0
   11.7790  -11.4970    0.0000 C   0  0
   11.7790  -10.6720    0.0000 O   0  0
   13.2080  -13.1470    0.0000 C   0  0
   13.2080  -13.9720    0.0000 C   0  0
   13.9220  -14.3840    0.0000 C   0  0
   14.6370  -13.9720    0.0000 C   0  0
   15.3510  -14.3840    0.0000 C   0  0
   16.0660  -13.9720    0.0000 C   0  0
   16.7800  -14.3840    0.0000 C   0  0
   17.4950  -13.9720    0.0000 C   0  0
   18.2090  -14.3840    0.0000 C   0  0
   18.9240  -13.9720    0.0000 C   0  0
   19.6380  -14.3840    0.0000 C   0  0
   19.6380  -15.2090    0.0000 C   0  0
   18.9240  -15.6220    0.0000 C   0  0
   18.2090  -15.2090    0.0000 C   0  0
   17.4950  -15.6220    0.0000 C   0  0
   16.7800  -15.2090    0.0000 C   0  0
   16.0660  -15.6220    0.0000 C   0  0
   15.3510  -15.2090    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/dm18:1(11Z))

> <Source_Id>
HMDB08128

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14808

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   14.8990  -12.7430    0.0000 C   0  0
   14.1840  -13.1560    0.0000 C   0  0
   13.4700  -12.7430    0.0000 C   0  0
   15.6130  -13.1560    0.0000 O   0  0
   12.7550  -13.1560    0.0000 O   0  0
   14.1840  -13.9810    0.0000 O   0  0
   16.3280  -12.7430    0.0000 P   0  0
   16.7400  -13.4580    0.0000 O   0  0
   15.9150  -12.0290    0.0000 O   0  5
   17.0420  -12.3310    0.0000 O   0  0
   17.7570  -12.7430    0.0000 C   0  0
   18.4710  -12.3310    0.0000 C   0  0
   19.1860  -12.7430    0.0000 N   0  3
   19.5980  -12.0290    0.0000 C   0  0
   19.9000  -13.1560    0.0000 C   0  0
   18.7730  -13.4580    0.0000 C   0  0
    8.4680  -18.1060    0.0000 C   0  0
    7.7540  -17.6930    0.0000 C   0  0
    7.7540  -16.8680    0.0000 C   0  0
    7.0400  -16.4560    0.0000 C   0  0
    7.0400  -15.6310    0.0000 C   0  0
    6.3250  -15.2180    0.0000 C   0  0
    6.3250  -14.3930    0.0000 C   0  0
    5.6110  -13.9810    0.0000 C   0  0
    5.6110  -13.1560    0.0000 C   0  0
    6.3250  -12.7430    0.0000 C   0  0
    7.0400  -13.1560    0.0000 C   0  0
    7.7540  -12.7430    0.0000 C   0  0
    8.4680  -13.1560    0.0000 C   0  0
    9.1830  -12.7430    0.0000 C   0  0
    9.8970  -13.1560    0.0000 C   0  0
   10.6120  -12.7430    0.0000 C   0  0
   11.3260  -13.1560    0.0000 C   0  0
   12.0410  -12.7430    0.0000 C   0  0
   12.0410  -11.9180    0.0000 O   0  0
   13.4700  -14.3930    0.0000 C   0  0
   13.4700  -15.2180    0.0000 C   0  0
   14.1840  -15.6310    0.0000 C   0  0
   14.8990  -15.2180    0.0000 C   0  0
   15.6130  -15.6310    0.0000 C   0  0
   16.3280  -15.2180    0.0000 C   0  0
   17.0420  -15.6310    0.0000 C   0  0
   17.7570  -15.2180    0.0000 C   0  0
   18.4710  -15.6310    0.0000 C   0  0
   18.4710  -16.4560    0.0000 C   0  0
   17.7570  -16.8680    0.0000 C   0  0
   17.0420  -16.4560    0.0000 C   0  0
   16.3280  -16.8680    0.0000 C   0  0
   15.6130  -16.4560    0.0000 C   0  0
   14.8990  -16.8680    0.0000 C   0  0
   14.1840  -16.4560    0.0000 C   0  0
   13.4700  -16.8680    0.0000 C   0  0
   12.7550  -16.4560    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:1(9Z)/dm18:1(9Z))

> <Source_Id>
HMDB08129

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:1(9Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
14809

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.7690  -11.4620    0.0000 C   0  0
   29.7690  -12.2870    0.0000 C   0  0  1  0  0  0
   29.0550  -12.7000    0.0000 C   0  0
   30.4840  -11.0500    0.0000 O   0  0
   28.3400  -12.2870    0.0000 O   0  0
   30.4840  -12.7000    0.0000 O   0  0
   30.4840  -10.2250    0.0000 P   0  0
   29.6590  -10.2250    0.0000 O   0  0
   31.3090  -10.2250    0.0000 O   0  5
   30.4840   -9.4000    0.0000 O   0  0
   31.1980   -8.9870    0.0000 C   0  0
   31.1980   -8.1620    0.0000 C   0  0
   31.9120   -7.7500    0.0000 N   0  3
   32.3250   -8.4640    0.0000 C   0  0
   31.5000   -7.0350    0.0000 C   0  0
   32.6270   -7.3370    0.0000 C   0  0
   25.4820  -17.2370    0.0000 C   0  0
   25.4820  -16.4120    0.0000 C   0  0
   24.7680  -16.0000    0.0000 C   0  0
   24.7680  -15.1750    0.0000 C   0  0
   24.0530  -14.7620    0.0000 C   0  0
   23.3390  -15.1750    0.0000 C   0  0
   22.6240  -14.7620    0.0000 C   0  0
   22.6240  -13.9370    0.0000 C   0  0
   21.9100  -13.5250    0.0000 C   0  0
   21.9100  -12.7000    0.0000 C   0  0
   22.6240  -12.2870    0.0000 C   0  0
   23.3390  -12.7000    0.0000 C   0  0
   24.0530  -12.2870    0.0000 C   0  0
   24.7680  -12.7000    0.0000 C   0  0
   25.4820  -12.2870    0.0000 C   0  0
   26.1970  -12.7000    0.0000 C   0  0
   26.9110  -12.2870    0.0000 C   0  0
   27.6260  -12.7000    0.0000 C   0  0
   27.6260  -13.5250    0.0000 O   0  0
   40.4860  -12.7000    0.0000 C   0  0
   39.7720  -12.2870    0.0000 C   0  0
   39.0570  -12.7000    0.0000 C   0  0
   38.3430  -12.2870    0.0000 C   0  0
   37.6280  -12.7000    0.0000 C   0  0
   36.9140  -12.2870    0.0000 C   0  0
   36.1990  -12.7000    0.0000 C   0  0
   35.4850  -12.2870    0.0000 C   0  0
   34.7700  -12.7000    0.0000 C   0  0
   34.0560  -12.2870    0.0000 C   0  0
   33.3410  -12.7000    0.0000 C   0  0
   32.6270  -12.2870    0.0000 C   0  0
   31.9120  -12.7000    0.0000 C   0  0
   31.1980  -12.2870    0.0000 C   0  0
   31.1980  -11.4620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/14:0)

> <Source_Id>
HMDB08130

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14810

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   24.8920   -9.0970    0.0000 C   0  0
   24.8920   -8.2720    0.0000 C   0  0  1  0  0  0
   24.1770   -7.8590    0.0000 C   0  0
   24.1770   -9.5090    0.0000 O   0  0
   23.4630   -8.2720    0.0000 O   0  0
   25.6060   -7.8590    0.0000 O   0  0
   24.1770  -10.3340    0.0000 P   0  0
   25.0020  -10.3340    0.0000 O   0  0
   23.3520  -10.3340    0.0000 O   0  5
   24.1770  -11.1590    0.0000 O   0  0
   23.4630  -11.5720    0.0000 C   0  0
   23.4630  -12.3970    0.0000 C   0  0
   22.7480  -12.8090    0.0000 N   0  3
   22.3360  -12.0950    0.0000 C   0  0
   23.1610  -13.5240    0.0000 C   0  0
   22.0340  -13.2220    0.0000 C   0  0
   19.1760  -10.7470    0.0000 C   0  0
   18.4610  -10.3340    0.0000 C   0  0
   17.7470  -10.7470    0.0000 C   0  0
   17.0320  -10.3340    0.0000 C   0  0
   16.3180  -10.7470    0.0000 C   0  0
   15.6040  -10.3340    0.0000 C   0  0
   15.6040   -9.5090    0.0000 C   0  0
   16.3180   -9.0970    0.0000 C   0  0
   16.3180   -8.2720    0.0000 C   0  0
   17.0320   -7.8590    0.0000 C   0  0
   17.7470   -8.2720    0.0000 C   0  0
   18.4610   -7.8590    0.0000 C   0  0
   19.1760   -8.2720    0.0000 C   0  0
   19.8900   -7.8590    0.0000 C   0  0
   20.6050   -8.2720    0.0000 C   0  0
   21.3190   -7.8590    0.0000 C   0  0
   22.0340   -8.2720    0.0000 C   0  0
   22.7480   -7.8590    0.0000 C   0  0
   22.7480   -7.0340    0.0000 O   0  0
   31.3220   -5.3840    0.0000 C   0  0
   32.0360   -5.7970    0.0000 C   0  0
   32.0360   -6.6220    0.0000 C   0  0
   32.7510   -7.0340    0.0000 C   0  0
   32.7510   -7.8590    0.0000 C   0  0
   32.0360   -8.2720    0.0000 C   0  0
   31.3220   -7.8590    0.0000 C   0  0
   30.6070   -8.2720    0.0000 C   0  0
   29.8930   -7.8590    0.0000 C   0  0
   29.1780   -8.2720    0.0000 C   0  0
   28.4640   -7.8590    0.0000 C   0  0
   27.7500   -8.2720    0.0000 C   0  0
   27.0350   -7.8590    0.0000 C   0  0
   26.3200   -8.2720    0.0000 C   0  0
   26.3200   -9.0970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/14:1(9Z))

> <Source_Id>
HMDB08131

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14811

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.6200  -10.1330    0.0000 C   0  0
   27.6200   -9.3080    0.0000 C   0  0  1  0  0  0
   26.9050   -8.8950    0.0000 C   0  0
   26.9050  -10.5450    0.0000 O   0  0
   26.1910   -9.3080    0.0000 O   0  0
   28.3340   -8.8950    0.0000 O   0  0
   26.9050  -11.3700    0.0000 P   0  0
   27.7300  -11.3700    0.0000 O   0  0
   26.0800  -11.3700    0.0000 O   0  5
   26.9050  -12.1950    0.0000 O   0  0
   26.1910  -12.6080    0.0000 C   0  0
   26.1910  -13.4330    0.0000 C   0  0
   25.4760  -13.8450    0.0000 N   0  3
   25.0640  -13.1310    0.0000 C   0  0
   25.8890  -14.5600    0.0000 C   0  0
   24.7620  -14.2580    0.0000 C   0  0
   21.9040  -11.7830    0.0000 C   0  0
   21.1900  -11.3700    0.0000 C   0  0
   20.4750  -11.7830    0.0000 C   0  0
   19.7610  -11.3700    0.0000 C   0  0
   19.0460  -11.7830    0.0000 C   0  0
   18.3320  -11.3700    0.0000 C   0  0
   18.3320  -10.5450    0.0000 C   0  0
   19.0460  -10.1330    0.0000 C   0  0
   19.0460   -9.3080    0.0000 C   0  0
   19.7610   -8.8950    0.0000 C   0  0
   20.4750   -9.3080    0.0000 C   0  0
   21.1900   -8.8950    0.0000 C   0  0
   21.9040   -9.3080    0.0000 C   0  0
   22.6180   -8.8950    0.0000 C   0  0
   23.3330   -9.3080    0.0000 C   0  0
   24.0470   -8.8950    0.0000 C   0  0
   24.7620   -9.3080    0.0000 C   0  0
   25.4760   -8.8950    0.0000 C   0  0
   25.4760   -8.0700    0.0000 O   0  0
   39.0510   -9.3080    0.0000 C   0  0
   38.3370   -8.8950    0.0000 C   0  0
   37.6220   -9.3080    0.0000 C   0  0
   36.9080   -8.8950    0.0000 C   0  0
   36.1930   -9.3080    0.0000 C   0  0
   35.4790   -8.8950    0.0000 C   0  0
   34.7640   -9.3080    0.0000 C   0  0
   34.0500   -8.8950    0.0000 C   0  0
   33.3360   -9.3080    0.0000 C   0  0
   32.6210   -8.8950    0.0000 C   0  0
   31.9070   -9.3080    0.0000 C   0  0
   31.1920   -8.8950    0.0000 C   0  0
   30.4780   -9.3080    0.0000 C   0  0
   29.7630   -8.8950    0.0000 C   0  0
   29.0490   -9.3080    0.0000 C   0  0
   29.0490  -10.1330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/15:0)

> <Source_Id>
HMDB08132

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14812

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.6570  -11.8410    0.0000 C   0  0
   27.6570  -12.6660    0.0000 C   0  0  1  0  0  0
   26.9420  -13.0790    0.0000 C   0  0
   28.3710  -11.4290    0.0000 O   0  0
   26.2280  -12.6660    0.0000 O   0  0
   28.3710  -13.0790    0.0000 O   0  0
   28.3710  -10.6040    0.0000 P   0  0
   27.5460  -10.6040    0.0000 O   0  0
   29.1960  -10.6040    0.0000 O   0  5
   28.3710   -9.7790    0.0000 O   0  0
   29.0860   -9.3660    0.0000 C   0  0
   29.0860   -8.5410    0.0000 C   0  0
   29.8000   -8.1290    0.0000 N   0  3
   30.2130   -8.8430    0.0000 C   0  0
   29.3880   -7.4140    0.0000 C   0  0
   30.5150   -7.7160    0.0000 C   0  0
   23.3700  -17.6160    0.0000 C   0  0
   23.3700  -16.7910    0.0000 C   0  0
   22.6550  -16.3790    0.0000 C   0  0
   22.6550  -15.5540    0.0000 C   0  0
   21.9410  -15.1410    0.0000 C   0  0
   21.2260  -15.5540    0.0000 C   0  0
   20.5120  -15.1410    0.0000 C   0  0
   20.5120  -14.3160    0.0000 C   0  0
   19.7980  -13.9040    0.0000 C   0  0
   19.7980  -13.0790    0.0000 C   0  0
   20.5120  -12.6660    0.0000 C   0  0
   21.2260  -13.0790    0.0000 C   0  0
   21.9410  -12.6660    0.0000 C   0  0
   22.6550  -13.0790    0.0000 C   0  0
   23.3700  -12.6660    0.0000 C   0  0
   24.0840  -13.0790    0.0000 C   0  0
   24.7990  -12.6660    0.0000 C   0  0
   25.5130  -13.0790    0.0000 C   0  0
   25.5130  -13.9040    0.0000 O   0  0
   39.8030  -13.0790    0.0000 C   0  0
   39.0880  -12.6660    0.0000 C   0  0
   38.3740  -13.0790    0.0000 C   0  0
   37.6590  -12.6660    0.0000 C   0  0
   36.9450  -13.0790    0.0000 C   0  0
   36.2300  -12.6660    0.0000 C   0  0
   35.5160  -13.0790    0.0000 C   0  0
   34.8020  -12.6660    0.0000 C   0  0
   34.0870  -13.0790    0.0000 C   0  0
   33.3720  -12.6660    0.0000 C   0  0
   32.6580  -13.0790    0.0000 C   0  0
   31.9440  -12.6660    0.0000 C   0  0
   31.2290  -13.0790    0.0000 C   0  0
   30.5150  -12.6660    0.0000 C   0  0
   29.8000  -13.0790    0.0000 C   0  0
   29.0860  -12.6660    0.0000 C   0  0
   29.0860  -11.8410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/16:0)
LMGP01010932

> <Source_Id>
HMDB08133
LMGP01010932

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14813

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.3980  -10.2150    0.0000 C   0  0
   27.3980   -9.3900    0.0000 C   0  0  1  0  0  0
   26.6840   -8.9770    0.0000 C   0  0
   26.6840  -10.6270    0.0000 O   0  0
   25.9690   -9.3900    0.0000 O   0  0
   28.1130   -8.9770    0.0000 O   0  0
   26.6840  -11.4520    0.0000 P   0  0
   27.5090  -11.4520    0.0000 O   0  0
   25.8590  -11.4520    0.0000 O   0  5
   26.6840  -12.2770    0.0000 O   0  0
   25.9690  -12.6900    0.0000 C   0  0
   25.9690  -13.5150    0.0000 C   0  0
   25.2550  -13.9270    0.0000 N   0  3
   24.8420  -13.2130    0.0000 C   0  0
   25.6670  -14.6420    0.0000 C   0  0
   24.5400  -14.3400    0.0000 C   0  0
   21.6820  -11.8650    0.0000 C   0  0
   20.9680  -11.4520    0.0000 C   0  0
   20.2530  -11.8650    0.0000 C   0  0
   19.5390  -11.4520    0.0000 C   0  0
   18.8240  -11.8650    0.0000 C   0  0
   18.1100  -11.4520    0.0000 C   0  0
   18.1100  -10.6270    0.0000 C   0  0
   18.8240  -10.2150    0.0000 C   0  0
   18.8240   -9.3900    0.0000 C   0  0
   19.5390   -8.9770    0.0000 C   0  0
   20.2530   -9.3900    0.0000 C   0  0
   20.9680   -8.9770    0.0000 C   0  0
   21.6820   -9.3900    0.0000 C   0  0
   22.3970   -8.9770    0.0000 C   0  0
   23.1110   -9.3900    0.0000 C   0  0
   23.8260   -8.9770    0.0000 C   0  0
   24.5400   -9.3900    0.0000 C   0  0
   25.2550   -8.9770    0.0000 C   0  0
   25.2550   -8.1520    0.0000 O   0  0
   33.1140   -5.2650    0.0000 C   0  0
   33.8280   -5.6770    0.0000 C   0  0
   33.8280   -6.5020    0.0000 C   0  0
   34.5430   -6.9150    0.0000 C   0  0
   34.5430   -7.7400    0.0000 C   0  0
   35.2570   -8.1520    0.0000 C   0  0
   35.2570   -8.9770    0.0000 C   0  0
   34.5430   -9.3900    0.0000 C   0  0
   33.8280   -8.9770    0.0000 C   0  0
   33.1140   -9.3900    0.0000 C   0  0
   32.3990   -8.9770    0.0000 C   0  0
   31.6850   -9.3900    0.0000 C   0  0
   30.9700   -8.9770    0.0000 C   0  0
   30.2560   -9.3900    0.0000 C   0  0
   29.5420   -8.9770    0.0000 C   0  0
   28.8270   -9.3900    0.0000 C   0  0
   28.8270  -10.2150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB08134

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14814

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.9120  -14.2660    0.0000 C   0  0
   28.9120  -15.0910    0.0000 C   0  0  1  0  0  0
   28.1970  -15.5040    0.0000 C   0  0
   29.6260  -13.8540    0.0000 O   0  0
   27.4830  -15.0910    0.0000 O   0  0
   29.6260  -15.5040    0.0000 O   0  0
   29.6260  -13.0290    0.0000 P   0  0
   28.8010  -13.0290    0.0000 O   0  0
   30.4510  -13.0290    0.0000 O   0  5
   29.6260  -12.2040    0.0000 O   0  0
   30.3410  -11.7910    0.0000 C   0  0
   30.3410  -10.9660    0.0000 C   0  0
   31.0550  -10.5540    0.0000 N   0  3
   31.4680  -11.2680    0.0000 C   0  0
   30.6430   -9.8390    0.0000 C   0  0
   31.7700  -10.1410    0.0000 C   0  0
   24.6250  -20.0410    0.0000 C   0  0
   24.6250  -19.2160    0.0000 C   0  0
   23.9100  -18.8040    0.0000 C   0  0
   23.9100  -17.9790    0.0000 C   0  0
   23.1960  -17.5660    0.0000 C   0  0
   22.4820  -17.9790    0.0000 C   0  0
   21.7670  -17.5660    0.0000 C   0  0
   21.7670  -16.7410    0.0000 C   0  0
   21.0530  -16.3290    0.0000 C   0  0
   21.0530  -15.5040    0.0000 C   0  0
   21.7670  -15.0910    0.0000 C   0  0
   22.4820  -15.5040    0.0000 C   0  0
   23.1960  -15.0910    0.0000 C   0  0
   23.9100  -15.5040    0.0000 C   0  0
   24.6250  -15.0910    0.0000 C   0  0
   25.3390  -15.5040    0.0000 C   0  0
   26.0540  -15.0910    0.0000 C   0  0
   26.7680  -15.5040    0.0000 C   0  0
   26.7680  -16.3290    0.0000 O   0  0
   42.4870  -15.5040    0.0000 C   0  0
   41.7720  -15.0910    0.0000 C   0  0
   41.0580  -15.5040    0.0000 C   0  0
   40.3430  -15.0910    0.0000 C   0  0
   39.6290  -15.5040    0.0000 C   0  0
   38.9140  -15.0910    0.0000 C   0  0
   38.2000  -15.5040    0.0000 C   0  0
   37.4850  -15.0910    0.0000 C   0  0
   36.7710  -15.5040    0.0000 C   0  0
   36.0560  -15.0910    0.0000 C   0  0
   35.3420  -15.5040    0.0000 C   0  0
   34.6280  -15.0910    0.0000 C   0  0
   33.9130  -15.5040    0.0000 C   0  0
   33.1990  -15.0910    0.0000 C   0  0
   32.4840  -15.5040    0.0000 C   0  0
   31.7700  -15.0910    0.0000 C   0  0
   31.0550  -15.5040    0.0000 C   0  0
   30.3410  -15.0910    0.0000 C   0  0
   30.3410  -14.2660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:0)
LMGP01010935

> <Source_Id>
HMDB08135
LMGP01010935

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14815

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   24.1750   -9.0430    0.0000 C   0  0
   24.1750   -8.2180    0.0000 C   0  0  1  0  0  0
   23.4610   -7.8050    0.0000 C   0  0
   23.4610   -9.4550    0.0000 O   0  0
   22.7460   -8.2180    0.0000 O   0  0
   24.8900   -7.8050    0.0000 O   0  0
   23.4610  -10.2800    0.0000 P   0  0
   24.2860  -10.2800    0.0000 O   0  0
   22.6360  -10.2800    0.0000 O   0  5
   23.4610  -11.1050    0.0000 O   0  0
   22.7460  -11.5180    0.0000 C   0  0
   22.7460  -12.3430    0.0000 C   0  0
   22.0320  -12.7550    0.0000 N   0  3
   21.6190  -12.0410    0.0000 C   0  0
   22.4440  -13.4700    0.0000 C   0  0
   21.3170  -13.1680    0.0000 C   0  0
   18.4600  -10.6930    0.0000 C   0  0
   17.7450  -10.2800    0.0000 C   0  0
   17.0310  -10.6930    0.0000 C   0  0
   16.3160  -10.2800    0.0000 C   0  0
   15.6020  -10.6930    0.0000 C   0  0
   14.8870  -10.2800    0.0000 C   0  0
   14.8870   -9.4550    0.0000 C   0  0
   15.6020   -9.0430    0.0000 C   0  0
   15.6020   -8.2180    0.0000 C   0  0
   16.3160   -7.8050    0.0000 C   0  0
   17.0310   -8.2180    0.0000 C   0  0
   17.7450   -7.8050    0.0000 C   0  0
   18.4600   -8.2180    0.0000 C   0  0
   19.1740   -7.8050    0.0000 C   0  0
   19.8880   -8.2180    0.0000 C   0  0
   20.6030   -7.8050    0.0000 C   0  0
   21.3170   -8.2180    0.0000 C   0  0
   22.0320   -7.8050    0.0000 C   0  0
   22.0320   -6.9800    0.0000 O   0  0
   31.3200   -4.0930    0.0000 C   0  0
   32.0340   -4.5050    0.0000 C   0  0
   32.0340   -5.3300    0.0000 C   0  0
   32.7490   -5.7430    0.0000 C   0  0
   32.7490   -6.5680    0.0000 C   0  0
   33.4630   -6.9800    0.0000 C   0  0
   33.4630   -7.8050    0.0000 C   0  0
   32.7490   -8.2180    0.0000 C   0  0
   32.0340   -7.8050    0.0000 C   0  0
   31.3200   -8.2180    0.0000 C   0  0
   30.6060   -7.8050    0.0000 C   0  0
   29.8910   -8.2180    0.0000 C   0  0
   29.1770   -7.8050    0.0000 C   0  0
   28.4620   -8.2180    0.0000 C   0  0
   27.7480   -7.8050    0.0000 C   0  0
   27.0330   -8.2180    0.0000 C   0  0
   26.3190   -7.8050    0.0000 C   0  0
   25.6040   -8.2180    0.0000 C   0  0
   25.6040   -9.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB08136

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14816

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   27.1410   -8.6060    0.0000 C   0  0
   27.1410   -7.7800    0.0000 C   0  0  1  0  0  0
   26.4260   -7.3680    0.0000 C   0  0
   26.4260   -9.0180    0.0000 O   0  0
   25.7120   -7.7800    0.0000 O   0  0
   27.8550   -7.3680    0.0000 O   0  0
   26.4260   -9.8430    0.0000 P   0  0
   27.2510   -9.8430    0.0000 O   0  0
   25.6010   -9.8430    0.0000 O   0  5
   26.4260  -10.6680    0.0000 O   0  0
   25.7120  -11.0800    0.0000 C   0  0
   25.7120  -11.9060    0.0000 C   0  0
   24.9970  -12.3180    0.0000 N   0  3
   24.5850  -11.6040    0.0000 C   0  0
   25.4100  -13.0320    0.0000 C   0  0
   24.2830  -12.7300    0.0000 C   0  0
   21.4250  -10.2560    0.0000 C   0  0
   20.7100   -9.8430    0.0000 C   0  0
   19.9960  -10.2560    0.0000 C   0  0
   19.2820   -9.8430    0.0000 C   0  0
   18.5670  -10.2560    0.0000 C   0  0
   17.8530   -9.8430    0.0000 C   0  0
   17.8530   -9.0180    0.0000 C   0  0
   18.5670   -8.6060    0.0000 C   0  0
   18.5670   -7.7800    0.0000 C   0  0
   19.2820   -7.3680    0.0000 C   0  0
   19.9960   -7.7800    0.0000 C   0  0
   20.7100   -7.3680    0.0000 C   0  0
   21.4250   -7.7800    0.0000 C   0  0
   22.1390   -7.3680    0.0000 C   0  0
   22.8540   -7.7800    0.0000 C   0  0
   23.5680   -7.3680    0.0000 C   0  0
   24.2830   -7.7800    0.0000 C   0  0
   24.9970   -7.3680    0.0000 C   0  0
   24.9970   -6.5430    0.0000 O   0  0
   32.1420   -2.4180    0.0000 C   0  0
   32.8560   -2.8300    0.0000 C   0  0
   32.8560   -3.6560    0.0000 C   0  0
   33.5710   -4.0680    0.0000 C   0  0
   33.5710   -4.8930    0.0000 C   0  0
   34.2850   -5.3060    0.0000 C   0  0
   34.2850   -6.1300    0.0000 C   0  0
   35.0000   -6.5430    0.0000 C   0  0
   35.0000   -7.3680    0.0000 C   0  0
   34.2850   -7.7800    0.0000 C   0  0
   33.5710   -7.3680    0.0000 C   0  0
   32.8560   -7.7800    0.0000 C   0  0
   32.1420   -7.3680    0.0000 C   0  0
   31.4280   -7.7800    0.0000 C   0  0
   30.7130   -7.3680    0.0000 C   0  0
   29.9990   -7.7800    0.0000 C   0  0
   29.2840   -7.3680    0.0000 C   0  0
   28.5700   -7.7800    0.0000 C   0  0
   28.5700   -8.6060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB08137

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14817

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.7910   -9.7110    0.0000 C   0  0
   29.7910   -8.8860    0.0000 C   0  0  1  0  0  0
   29.0760   -8.4740    0.0000 C   0  0
   29.0760  -10.1240    0.0000 O   0  0
   28.3620   -8.8860    0.0000 O   0  0
   30.5050   -8.4740    0.0000 O   0  0
   29.0760  -10.9490    0.0000 P   0  0
   29.9010  -10.9490    0.0000 O   0  0
   28.2510  -10.9490    0.0000 O   0  5
   29.0760  -11.7740    0.0000 O   0  0
   28.3620  -12.1860    0.0000 C   0  0
   28.3620  -13.0110    0.0000 C   0  0
   27.6470  -13.4240    0.0000 N   0  3
   27.2350  -12.7090    0.0000 C   0  0
   28.0600  -14.1380    0.0000 C   0  0
   26.9330  -13.8360    0.0000 C   0  0
   24.0750  -11.3610    0.0000 C   0  0
   23.3600  -10.9490    0.0000 C   0  0
   22.6460  -11.3610    0.0000 C   0  0
   21.9320  -10.9490    0.0000 C   0  0
   21.2170  -11.3610    0.0000 C   0  0
   20.5030  -10.9490    0.0000 C   0  0
   20.5030  -10.1240    0.0000 C   0  0
   21.2170   -9.7110    0.0000 C   0  0
   21.2170   -8.8860    0.0000 C   0  0
   21.9320   -8.4740    0.0000 C   0  0
   22.6460   -8.8860    0.0000 C   0  0
   23.3600   -8.4740    0.0000 C   0  0
   24.0750   -8.8860    0.0000 C   0  0
   24.7890   -8.4740    0.0000 C   0  0
   25.5040   -8.8860    0.0000 C   0  0
   26.2180   -8.4740    0.0000 C   0  0
   26.9330   -8.8860    0.0000 C   0  0
   27.6470   -8.4740    0.0000 C   0  0
   27.6470   -7.6490    0.0000 O   0  0
   34.7920   -5.9990    0.0000 C   0  0
   35.5060   -6.4110    0.0000 C   0  0
   36.2210   -5.9990    0.0000 C   0  0
   36.9350   -6.4110    0.0000 C   0  0
   37.6500   -5.9990    0.0000 C   0  0
   38.3640   -6.4110    0.0000 C   0  0
   38.3640   -7.2360    0.0000 C   0  0
   37.6500   -7.6490    0.0000 C   0  0
   37.6500   -8.4740    0.0000 C   0  0
   36.9350   -8.8860    0.0000 C   0  0
   36.2210   -8.4740    0.0000 C   0  0
   35.5060   -8.8860    0.0000 C   0  0
   34.7920   -8.4740    0.0000 C   0  0
   34.0780   -8.8860    0.0000 C   0  0
   33.3630   -8.4740    0.0000 C   0  0
   32.6490   -8.8860    0.0000 C   0  0
   31.9340   -8.4740    0.0000 C   0  0
   31.2200   -8.8860    0.0000 C   0  0
   31.2200   -9.7110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:2(9Z,12Z))
LMGP01010937

> <Source_Id>
HMDB08138
LMGP01010937

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14818

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.9550  -11.8320    0.0000 C   0  0
   14.2410  -12.2450    0.0000 C   0  0  1  0  0  0
   13.5260  -11.8320    0.0000 C   0  0
   15.6700  -12.2450    0.0000 O   0  0
   12.8120  -12.2450    0.0000 O   0  0
   14.2410  -13.0700    0.0000 O   0  0
   16.3840  -11.8320    0.0000 P   0  0
   16.7960  -12.5470    0.0000 O   0  0
   15.9720  -11.1180    0.0000 O   0  5
   17.0980  -11.4200    0.0000 O   0  0
   17.8130  -11.8320    0.0000 C   0  0
   18.5280  -11.4200    0.0000 C   0  0
   19.2420  -11.8320    0.0000 N   0  3
   19.6540  -11.1180    0.0000 C   0  0
   19.9560  -12.2450    0.0000 C   0  0
   18.8290  -12.5470    0.0000 C   0  0
    8.5250  -14.7200    0.0000 C   0  0
    7.8100  -14.3070    0.0000 C   0  0
    7.0960  -14.7200    0.0000 C   0  0
    6.3820  -14.3070    0.0000 C   0  0
    5.6670  -14.7200    0.0000 C   0  0
    4.9520  -14.3070    0.0000 C   0  0
    4.9520  -13.4820    0.0000 C   0  0
    5.6670  -13.0700    0.0000 C   0  0
    5.6670  -12.2450    0.0000 C   0  0
    6.3820  -11.8320    0.0000 C   0  0
    7.0960  -12.2450    0.0000 C   0  0
    7.8100  -11.8320    0.0000 C   0  0
    8.5250  -12.2450    0.0000 C   0  0
    9.2390  -11.8320    0.0000 C   0  0
    9.9540  -12.2450    0.0000 C   0  0
   10.6680  -11.8320    0.0000 C   0  0
   11.3830  -12.2450    0.0000 C   0  0
   12.0970  -11.8320    0.0000 C   0  0
   12.0970  -11.0070    0.0000 O   0  0
   20.6710  -16.7820    0.0000 C   0  0
   19.9560  -17.1950    0.0000 C   0  0
   19.2420  -16.7820    0.0000 C   0  0
   18.5280  -17.1950    0.0000 C   0  0
   17.8130  -16.7820    0.0000 C   0  0
   17.0980  -17.1950    0.0000 C   0  0
   16.3840  -16.7820    0.0000 C   0  0
   15.6700  -17.1950    0.0000 C   0  0
   15.6700  -18.0200    0.0000 C   0  0
   14.9550  -18.4320    0.0000 C   0  0
   14.2410  -18.0200    0.0000 C   0  0
   13.5260  -18.4320    0.0000 C   0  0
   12.8120  -18.0200    0.0000 C   0  0
   12.8120  -17.1950    0.0000 C   0  0
   12.0970  -16.7820    0.0000 C   0  0
   12.0970  -15.9570    0.0000 C   0  0
   12.8120  -15.5450    0.0000 C   0  0
   12.8120  -14.7200    0.0000 C   0  0
   13.5260  -14.3070    0.0000 C   0  0
   13.5260  -13.4820    0.0000 C   0  0
   12.8120  -13.0700    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08139

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14819

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   20.2840  -12.5310    0.0000 C   0  0
   19.5700  -12.9440    0.0000 C   0  0  1  0  0  0
   18.8550  -12.5310    0.0000 C   0  0
   20.9990  -12.9440    0.0000 O   0  0
   18.1410  -12.9440    0.0000 O   0  0
   19.5700  -13.7690    0.0000 O   0  0
   21.7130  -12.5310    0.0000 P   0  0
   22.1260  -13.2460    0.0000 O   0  0
   21.3010  -11.8170    0.0000 O   0  5
   22.4280  -12.1190    0.0000 O   0  0
   23.1420  -12.5310    0.0000 C   0  0
   23.8570  -12.1190    0.0000 C   0  0
   24.5710  -12.5310    0.0000 N   0  3
   24.9840  -11.8170    0.0000 C   0  0
   25.2860  -12.9440    0.0000 C   0  0
   24.1590  -13.2460    0.0000 C   0  0
   13.8540  -15.4190    0.0000 C   0  0
   13.1400  -15.0060    0.0000 C   0  0
   12.4250  -15.4190    0.0000 C   0  0
   11.7110  -15.0060    0.0000 C   0  0
   10.9960  -15.4190    0.0000 C   0  0
   10.2820  -15.0060    0.0000 C   0  0
   10.2820  -14.1810    0.0000 C   0  0
   10.9960  -13.7690    0.0000 C   0  0
   10.9960  -12.9440    0.0000 C   0  0
   11.7110  -12.5310    0.0000 C   0  0
   12.4250  -12.9440    0.0000 C   0  0
   13.1400  -12.5310    0.0000 C   0  0
   13.8540  -12.9440    0.0000 C   0  0
   14.5680  -12.5310    0.0000 C   0  0
   15.2830  -12.9440    0.0000 C   0  0
   15.9980  -12.5310    0.0000 C   0  0
   16.7120  -12.9440    0.0000 C   0  0
   17.4260  -12.5310    0.0000 C   0  0
   17.4260  -11.7060    0.0000 O   0  0
   21.7130  -15.0060    0.0000 C   0  0
   22.4280  -15.4190    0.0000 C   0  0
   23.1420  -15.0060    0.0000 C   0  0
   23.8570  -15.4190    0.0000 C   0  0
   24.5710  -15.0060    0.0000 C   0  0
   25.2860  -15.4190    0.0000 C   0  0
   25.2860  -16.2440    0.0000 C   0  0
   24.5710  -16.6560    0.0000 C   0  0
   24.5710  -17.4810    0.0000 C   0  0
   23.8570  -17.8940    0.0000 C   0  0
   23.1420  -17.4810    0.0000 C   0  0
   22.4280  -17.8940    0.0000 C   0  0
   21.7130  -17.4810    0.0000 C   0  0
   21.7130  -16.6560    0.0000 C   0  0
   20.9990  -16.2440    0.0000 C   0  0
   20.9990  -15.4190    0.0000 C   0  0
   20.2840  -15.0060    0.0000 C   0  0
   20.2840  -14.1810    0.0000 C   0  0
   20.9990  -13.7690    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08140

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14820

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.2270   -9.3430    0.0000 C   0  0
   25.2270   -8.5180    0.0000 C   0  0  1  0  0  0
   24.5120   -8.1050    0.0000 C   0  0
   24.5120   -9.7550    0.0000 O   0  0
   23.7980   -8.5180    0.0000 O   0  0
   25.9410   -8.1050    0.0000 O   0  0
   24.5120  -10.5800    0.0000 P   0  0
   25.3370  -10.5800    0.0000 O   0  0
   23.6870  -10.5800    0.0000 O   0  5
   24.5120  -11.4050    0.0000 O   0  0
   23.7980  -11.8180    0.0000 C   0  0
   23.7980  -12.6430    0.0000 C   0  0
   23.0840  -13.0550    0.0000 N   0  3
   22.6710  -12.3410    0.0000 C   0  0
   23.4960  -13.7700    0.0000 C   0  0
   22.3690  -13.4680    0.0000 C   0  0
   19.5110  -10.9930    0.0000 C   0  0
   18.7970  -10.5800    0.0000 C   0  0
   18.0820  -10.9930    0.0000 C   0  0
   17.3680  -10.5800    0.0000 C   0  0
   16.6530  -10.9930    0.0000 C   0  0
   15.9390  -10.5800    0.0000 C   0  0
   15.9390   -9.7550    0.0000 C   0  0
   16.6530   -9.3430    0.0000 C   0  0
   16.6530   -8.5180    0.0000 C   0  0
   17.3680   -8.1050    0.0000 C   0  0
   18.0820   -8.5180    0.0000 C   0  0
   18.7970   -8.1050    0.0000 C   0  0
   19.5110   -8.5180    0.0000 C   0  0
   20.2260   -8.1050    0.0000 C   0  0
   20.9400   -8.5180    0.0000 C   0  0
   21.6540   -8.1050    0.0000 C   0  0
   22.3690   -8.5180    0.0000 C   0  0
   23.0840   -8.1050    0.0000 C   0  0
   23.0840   -7.2800    0.0000 O   0  0
   30.9430   -4.3930    0.0000 C   0  0
   31.6570   -4.8050    0.0000 C   0  0
   32.3720   -4.3930    0.0000 C   0  0
   33.0860   -4.8050    0.0000 C   0  0
   33.0860   -5.6300    0.0000 C   0  0
   33.8000   -6.0430    0.0000 C   0  0
   33.8000   -6.8680    0.0000 C   0  0
   33.0860   -7.2800    0.0000 C   0  0
   33.0860   -8.1050    0.0000 C   0  0
   32.3720   -8.5180    0.0000 C   0  0
   31.6570   -8.1050    0.0000 C   0  0
   30.9430   -8.5180    0.0000 C   0  0
   30.2280   -8.1050    0.0000 C   0  0
   29.5140   -8.5180    0.0000 C   0  0
   28.7990   -8.1050    0.0000 C   0  0
   28.0850   -8.5180    0.0000 C   0  0
   27.3700   -8.1050    0.0000 C   0  0
   26.6560   -8.5180    0.0000 C   0  0
   26.6560   -9.3430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08141

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14821

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   18.2240  -11.2830    0.0000 C   0  0
   17.5100  -11.6960    0.0000 C   0  0  1  0  0  0
   16.7950  -11.2830    0.0000 C   0  0
   18.9390  -11.6960    0.0000 O   0  0
   16.0810  -11.6960    0.0000 O   0  0
   17.5100  -12.5210    0.0000 O   0  0
   19.6530  -11.2830    0.0000 P   0  0
   20.0660  -11.9980    0.0000 O   0  0
   19.2400  -10.5690    0.0000 O   0  5
   20.3680  -10.8710    0.0000 O   0  0
   21.0820  -11.2830    0.0000 C   0  0
   21.7960  -10.8710    0.0000 C   0  0
   22.5110  -11.2830    0.0000 N   0  3
   22.9230  -10.5690    0.0000 C   0  0
   23.2250  -11.6960    0.0000 C   0  0
   22.0980  -11.9980    0.0000 C   0  0
   11.7940  -14.1710    0.0000 C   0  0
   11.0790  -13.7580    0.0000 C   0  0
   10.3650  -14.1710    0.0000 C   0  0
    9.6500  -13.7580    0.0000 C   0  0
    8.9360  -14.1710    0.0000 C   0  0
    8.2220  -13.7580    0.0000 C   0  0
    8.2220  -12.9330    0.0000 C   0  0
    8.9360  -12.5210    0.0000 C   0  0
    8.9360  -11.6960    0.0000 C   0  0
    9.6500  -11.2830    0.0000 C   0  0
   10.3650  -11.6960    0.0000 C   0  0
   11.0790  -11.2830    0.0000 C   0  0
   11.7940  -11.6960    0.0000 C   0  0
   12.5080  -11.2830    0.0000 C   0  0
   13.2230  -11.6960    0.0000 C   0  0
   13.9370  -11.2830    0.0000 C   0  0
   14.6520  -11.6960    0.0000 C   0  0
   15.3660  -11.2830    0.0000 C   0  0
   15.3660  -10.4580    0.0000 O   0  0
   20.3680  -12.5210    0.0000 C   0  0
   21.0820  -12.9330    0.0000 C   0  0
   21.7960  -12.5210    0.0000 C   0  0
   22.5110  -12.9330    0.0000 C   0  0
   22.5110  -13.7580    0.0000 C   0  0
   23.2250  -14.1710    0.0000 C   0  0
   23.2250  -14.9960    0.0000 C   0  0
   22.5110  -15.4080    0.0000 C   0  0
   22.5110  -16.2330    0.0000 C   0  0
   21.7960  -16.6460    0.0000 C   0  0
   21.0820  -16.2330    0.0000 C   0  0
   20.3680  -16.6460    0.0000 C   0  0
   19.6530  -16.2330    0.0000 C   0  0
   19.6530  -15.4080    0.0000 C   0  0
   18.9390  -14.9960    0.0000 C   0  0
   18.9390  -14.1710    0.0000 C   0  0
   18.2240  -13.7580    0.0000 C   0  0
   18.2240  -12.9330    0.0000 C   0  0
   18.9390  -12.5210    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14822

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.5250  -13.6770    0.0000 C   0  0
   28.5250  -14.5020    0.0000 C   0  0  1  0  0  0
   27.8100  -14.9150    0.0000 C   0  0
   29.2390  -13.2650    0.0000 O   0  0
   27.0960  -14.5020    0.0000 O   0  0
   29.2390  -14.9150    0.0000 O   0  0
   29.2390  -12.4400    0.0000 P   0  0
   28.4140  -12.4400    0.0000 O   0  0
   30.0640  -12.4400    0.0000 O   0  5
   29.2390  -11.6150    0.0000 O   0  0
   29.9540  -11.2020    0.0000 C   0  0
   29.9540  -10.3770    0.0000 C   0  0
   30.6680   -9.9650    0.0000 N   0  3
   31.0810  -10.6790    0.0000 C   0  0
   30.2560   -9.2500    0.0000 C   0  0
   31.3830   -9.5520    0.0000 C   0  0
   24.2380  -19.4520    0.0000 C   0  0
   24.2380  -18.6270    0.0000 C   0  0
   23.5240  -18.2150    0.0000 C   0  0
   23.5240  -17.3900    0.0000 C   0  0
   22.8090  -16.9770    0.0000 C   0  0
   22.0950  -17.3900    0.0000 C   0  0
   21.3800  -16.9770    0.0000 C   0  0
   21.3800  -16.1520    0.0000 C   0  0
   20.6660  -15.7400    0.0000 C   0  0
   20.6660  -14.9150    0.0000 C   0  0
   21.3800  -14.5020    0.0000 C   0  0
   22.0950  -14.9150    0.0000 C   0  0
   22.8090  -14.5020    0.0000 C   0  0
   23.5240  -14.9150    0.0000 C   0  0
   24.2380  -14.5020    0.0000 C   0  0
   24.9520  -14.9150    0.0000 C   0  0
   25.6670  -14.5020    0.0000 C   0  0
   26.3820  -14.9150    0.0000 C   0  0
   26.3820  -15.7400    0.0000 O   0  0
   43.5290  -14.9150    0.0000 C   0  0
   42.8140  -14.5020    0.0000 C   0  0
   42.1000  -14.9150    0.0000 C   0  0
   41.3850  -14.5020    0.0000 C   0  0
   40.6710  -14.9150    0.0000 C   0  0
   39.9560  -14.5020    0.0000 C   0  0
   39.2420  -14.9150    0.0000 C   0  0
   38.5280  -14.5020    0.0000 C   0  0
   37.8130  -14.9150    0.0000 C   0  0
   37.0980  -14.5020    0.0000 C   0  0
   36.3840  -14.9150    0.0000 C   0  0
   35.6700  -14.5020    0.0000 C   0  0
   34.9550  -14.9150    0.0000 C   0  0
   34.2410  -14.5020    0.0000 C   0  0
   33.5260  -14.9150    0.0000 C   0  0
   32.8120  -14.5020    0.0000 C   0  0
   32.0970  -14.9150    0.0000 C   0  0
   31.3830  -14.5020    0.0000 C   0  0
   30.6680  -14.9150    0.0000 C   0  0
   29.9540  -14.5020    0.0000 C   0  0
   29.9540  -13.6770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:0)

> <Source_Id>
HMDB08143

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14823

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.1880   -9.0550    0.0000 C   0  0
   27.1880   -8.2300    0.0000 C   0  0  1  0  0  0
   26.4740   -7.8180    0.0000 C   0  0
   26.4740   -9.4680    0.0000 O   0  0
   25.7590   -8.2300    0.0000 O   0  0
   27.9020   -7.8180    0.0000 O   0  0
   26.4740  -10.2930    0.0000 P   0  0
   27.2980  -10.2930    0.0000 O   0  0
   25.6480  -10.2930    0.0000 O   0  5
   26.4740  -11.1180    0.0000 O   0  0
   25.7590  -11.5300    0.0000 C   0  0
   25.7590  -12.3550    0.0000 C   0  0
   25.0450  -12.7680    0.0000 N   0  3
   24.6320  -12.0530    0.0000 C   0  0
   25.4570  -13.4820    0.0000 C   0  0
   24.3300  -13.1800    0.0000 C   0  0
   21.4720  -10.7050    0.0000 C   0  0
   20.7580  -10.2930    0.0000 C   0  0
   20.0430  -10.7050    0.0000 C   0  0
   19.3290  -10.2930    0.0000 C   0  0
   18.6140  -10.7050    0.0000 C   0  0
   17.9000  -10.2930    0.0000 C   0  0
   17.9000   -9.4680    0.0000 C   0  0
   18.6140   -9.0550    0.0000 C   0  0
   18.6140   -8.2300    0.0000 C   0  0
   19.3290   -7.8180    0.0000 C   0  0
   20.0430   -8.2300    0.0000 C   0  0
   20.7580   -7.8180    0.0000 C   0  0
   21.4720   -8.2300    0.0000 C   0  0
   22.1870   -7.8180    0.0000 C   0  0
   22.9010   -8.2300    0.0000 C   0  0
   23.6160   -7.8180    0.0000 C   0  0
   24.3300   -8.2300    0.0000 C   0  0
   25.0450   -7.8180    0.0000 C   0  0
   25.0450   -6.9930    0.0000 O   0  0
   33.6180   -2.8680    0.0000 C   0  0
   34.3330   -3.2800    0.0000 C   0  0
   34.3330   -4.1050    0.0000 C   0  0
   35.0470   -4.5180    0.0000 C   0  0
   35.0470   -5.3430    0.0000 C   0  0
   35.7620   -5.7550    0.0000 C   0  0
   35.7620   -6.5800    0.0000 C   0  0
   36.4760   -6.9930    0.0000 C   0  0
   36.4760   -7.8180    0.0000 C   0  0
   35.7620   -8.2300    0.0000 C   0  0
   35.0470   -7.8180    0.0000 C   0  0
   34.3330   -8.2300    0.0000 C   0  0
   33.6180   -7.8180    0.0000 C   0  0
   32.9040   -8.2300    0.0000 C   0  0
   32.1890   -7.8180    0.0000 C   0  0
   31.4750   -8.2300    0.0000 C   0  0
   30.7600   -7.8180    0.0000 C   0  0
   30.0460   -8.2300    0.0000 C   0  0
   29.3310   -7.8180    0.0000 C   0  0
   28.6170   -8.2300    0.0000 C   0  0
   28.6170   -9.0550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB08144

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14824

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   26.7360  -10.3040    0.0000 C   0  0
   26.7360   -9.4790    0.0000 C   0  0  1  0  0  0
   26.0210   -9.0660    0.0000 C   0  0
   26.0210  -10.7160    0.0000 O   0  0
   25.3070   -9.4790    0.0000 O   0  0
   27.4500   -9.0660    0.0000 O   0  0
   26.0210  -11.5420    0.0000 P   0  0
   26.8460  -11.5420    0.0000 O   0  0
   25.1960  -11.5420    0.0000 O   0  5
   26.0210  -12.3660    0.0000 O   0  0
   25.3070  -12.7790    0.0000 C   0  0
   25.3070  -13.6040    0.0000 C   0  0
   24.5920  -14.0160    0.0000 N   0  3
   24.1800  -13.3020    0.0000 C   0  0
   25.0050  -14.7310    0.0000 C   0  0
   23.8780  -14.4290    0.0000 C   0  0
   21.0200  -11.9540    0.0000 C   0  0
   20.3050  -11.5420    0.0000 C   0  0
   19.5910  -11.9540    0.0000 C   0  0
   18.8760  -11.5420    0.0000 C   0  0
   18.1620  -11.9540    0.0000 C   0  0
   17.4470  -11.5420    0.0000 C   0  0
   17.4470  -10.7160    0.0000 C   0  0
   18.1620  -10.3040    0.0000 C   0  0
   18.1620   -9.4790    0.0000 C   0  0
   18.8760   -9.0660    0.0000 C   0  0
   19.5910   -9.4790    0.0000 C   0  0
   20.3050   -9.0660    0.0000 C   0  0
   21.0200   -9.4790    0.0000 C   0  0
   21.7340   -9.0660    0.0000 C   0  0
   22.4490   -9.4790    0.0000 C   0  0
   23.1630   -9.0660    0.0000 C   0  0
   23.8780   -9.4790    0.0000 C   0  0
   24.5920   -9.0660    0.0000 C   0  0
   24.5920   -8.2420    0.0000 O   0  0
   33.1660   -6.5920    0.0000 C   0  0
   33.8800   -7.0040    0.0000 C   0  0
   34.5950   -6.5920    0.0000 C   0  0
   35.3090   -7.0040    0.0000 C   0  0
   36.0240   -6.5920    0.0000 C   0  0
   36.7380   -7.0040    0.0000 C   0  0
   36.7380   -7.8290    0.0000 C   0  0
   36.0240   -8.2420    0.0000 C   0  0
   36.0240   -9.0660    0.0000 C   0  0
   35.3090   -9.4790    0.0000 C   0  0
   34.5950   -9.0660    0.0000 C   0  0
   33.8800   -9.4790    0.0000 C   0  0
   33.1660   -9.0660    0.0000 C   0  0
   32.4510   -9.4790    0.0000 C   0  0
   31.7370   -9.0660    0.0000 C   0  0
   31.0220   -9.4790    0.0000 C   0  0
   30.3080   -9.0660    0.0000 C   0  0
   29.5930   -9.4790    0.0000 C   0  0
   28.8790   -9.0660    0.0000 C   0  0
   28.1640   -9.4790    0.0000 C   0  0
   28.1640  -10.3040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08145

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14825

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   31.6620  -14.1940    0.0000 C   0  0
   31.6620  -15.0190    0.0000 C   0  0  1  0  0  0
   30.9480  -15.4320    0.0000 C   0  0
   32.3770  -13.7820    0.0000 O   0  0
   30.2340  -15.0190    0.0000 O   0  0
   32.3770  -15.4320    0.0000 O   0  0
   32.3770  -12.9560    0.0000 P   0  0
   31.5520  -12.9560    0.0000 O   0  0
   33.2020  -12.9560    0.0000 O   0  5
   32.3770  -12.1320    0.0000 O   0  0
   33.0910  -11.7190    0.0000 C   0  0
   33.0910  -10.8940    0.0000 C   0  0
   33.8060  -10.4820    0.0000 N   0  3
   34.2180  -11.1960    0.0000 C   0  0
   33.3930   -9.7670    0.0000 C   0  0
   34.5200  -10.0690    0.0000 C   0  0
   27.3760  -19.9690    0.0000 C   0  0
   27.3760  -19.1440    0.0000 C   0  0
   26.6610  -18.7320    0.0000 C   0  0
   26.6610  -17.9060    0.0000 C   0  0
   25.9470  -17.4940    0.0000 C   0  0
   25.2320  -17.9060    0.0000 C   0  0
   24.5180  -17.4940    0.0000 C   0  0
   24.5180  -16.6690    0.0000 C   0  0
   23.8030  -16.2560    0.0000 C   0  0
   23.8030  -15.4320    0.0000 C   0  0
   24.5180  -15.0190    0.0000 C   0  0
   25.2320  -15.4320    0.0000 C   0  0
   25.9470  -15.0190    0.0000 C   0  0
   26.6610  -15.4320    0.0000 C   0  0
   27.3760  -15.0190    0.0000 C   0  0
   28.0900  -15.4320    0.0000 C   0  0
   28.8050  -15.0190    0.0000 C   0  0
   29.5190  -15.4320    0.0000 C   0  0
   29.5190  -16.2560    0.0000 O   0  0
   35.9490  -14.1940    0.0000 C   0  0
   36.6640  -13.7820    0.0000 C   0  0
   36.6640  -12.9560    0.0000 C   0  0
   37.3780  -12.5440    0.0000 C   0  0
   37.3780  -11.7190    0.0000 C   0  0
   38.0930  -11.3060    0.0000 C   0  0
   38.8070  -11.7190    0.0000 C   0  0
   38.8070  -12.5440    0.0000 C   0  0
   39.5220  -12.9560    0.0000 C   0  0
   39.5220  -13.7820    0.0000 C   0  0
   38.8070  -14.1940    0.0000 C   0  0
   38.8070  -15.0190    0.0000 C   0  0
   38.0930  -15.4320    0.0000 C   0  0
   37.3780  -15.0190    0.0000 C   0  0
   36.6640  -15.4320    0.0000 C   0  0
   35.9490  -15.0190    0.0000 C   0  0
   35.2350  -15.4320    0.0000 C   0  0
   34.5200  -15.0190    0.0000 C   0  0
   33.8060  -15.4320    0.0000 C   0  0
   33.0910  -15.0190    0.0000 C   0  0
   33.0910  -14.1940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08146

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14826

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   19.4740  -12.5120    0.0000 C   0  0
   18.7590  -12.9250    0.0000 C   0  0  1  0  0  0
   18.0450  -12.5120    0.0000 C   0  0
   20.1880  -12.9250    0.0000 O   0  0
   17.3300  -12.9250    0.0000 O   0  0
   18.7590  -13.7500    0.0000 O   0  0
   20.9020  -12.5120    0.0000 P   0  0
   21.3150  -13.2270    0.0000 O   0  0
   20.4900  -11.7980    0.0000 O   0  5
   21.6170  -12.1000    0.0000 O   0  0
   22.3310  -12.5120    0.0000 C   0  0
   23.0460  -12.1000    0.0000 C   0  0
   23.7600  -12.5120    0.0000 N   0  3
   24.1730  -11.7980    0.0000 C   0  0
   24.4750  -12.9250    0.0000 C   0  0
   23.3480  -13.2270    0.0000 C   0  0
   13.0430  -15.4000    0.0000 C   0  0
   12.3290  -14.9870    0.0000 C   0  0
   11.6140  -15.4000    0.0000 C   0  0
   10.9000  -14.9870    0.0000 C   0  0
   10.1850  -15.4000    0.0000 C   0  0
    9.4710  -14.9870    0.0000 C   0  0
    9.4710  -14.1620    0.0000 C   0  0
   10.1850  -13.7500    0.0000 C   0  0
   10.1850  -12.9250    0.0000 C   0  0
   10.9000  -12.5120    0.0000 C   0  0
   11.6140  -12.9250    0.0000 C   0  0
   12.3290  -12.5120    0.0000 C   0  0
   13.0430  -12.9250    0.0000 C   0  0
   13.7580  -12.5120    0.0000 C   0  0
   14.4720  -12.9250    0.0000 C   0  0
   15.1870  -12.5120    0.0000 C   0  0
   15.9010  -12.9250    0.0000 C   0  0
   16.6160  -12.5120    0.0000 C   0  0
   16.6160  -11.6870    0.0000 O   0  0
   18.0450  -17.4620    0.0000 C   0  0
   18.0450  -16.6370    0.0000 C   0  0
   18.7590  -16.2250    0.0000 C   0  0
   19.4740  -16.6370    0.0000 C   0  0
   20.1880  -16.2250    0.0000 C   0  0
   20.9020  -16.6370    0.0000 C   0  0
   20.9020  -17.4620    0.0000 C   0  0
   20.1880  -17.8750    0.0000 C   0  0
   20.1880  -18.7000    0.0000 C   0  0
   19.4740  -19.1120    0.0000 C   0  0
   18.7590  -18.7000    0.0000 C   0  0
   18.0450  -19.1120    0.0000 C   0  0
   17.3300  -18.7000    0.0000 C   0  0
   17.3300  -17.8750    0.0000 C   0  0
   16.6160  -17.4620    0.0000 C   0  0
   16.6160  -16.6370    0.0000 C   0  0
   17.3300  -16.2250    0.0000 C   0  0
   17.3300  -15.4000    0.0000 C   0  0
   18.0450  -14.9870    0.0000 C   0  0
   18.0450  -14.1620    0.0000 C   0  0
   17.3300  -13.7500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
LMGP01010943

> <Source_Id>
HMDB08147
LMGP01010943

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14827

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.5170  -13.5670    0.0000 C   0  0
   27.5170  -14.3920    0.0000 C   0  0  1  0  0  0
   26.8030  -14.8040    0.0000 C   0  0
   28.2320  -13.1540    0.0000 O   0  0
   26.0880  -14.3920    0.0000 O   0  0
   28.2320  -14.8040    0.0000 O   0  0
   28.2320  -12.3290    0.0000 P   0  0
   27.4070  -12.3290    0.0000 O   0  0
   29.0570  -12.3290    0.0000 O   0  5
   28.2320  -11.5040    0.0000 O   0  0
   28.9460  -11.0920    0.0000 C   0  0
   28.9460  -10.2670    0.0000 C   0  0
   29.6610   -9.8540    0.0000 N   0  3
   30.0730  -10.5690    0.0000 C   0  0
   29.2480   -9.1400    0.0000 C   0  0
   30.3750   -9.4420    0.0000 C   0  0
   23.2300  -19.3420    0.0000 C   0  0
   23.2300  -18.5170    0.0000 C   0  0
   22.5160  -18.1040    0.0000 C   0  0
   22.5160  -17.2790    0.0000 C   0  0
   21.8010  -16.8670    0.0000 C   0  0
   21.0870  -17.2790    0.0000 C   0  0
   20.3720  -16.8670    0.0000 C   0  0
   20.3720  -16.0420    0.0000 C   0  0
   19.6580  -15.6290    0.0000 C   0  0
   19.6580  -14.8040    0.0000 C   0  0
   20.3720  -14.3920    0.0000 C   0  0
   21.0870  -14.8040    0.0000 C   0  0
   21.8010  -14.3920    0.0000 C   0  0
   22.5160  -14.8040    0.0000 C   0  0
   23.2300  -14.3920    0.0000 C   0  0
   23.9450  -14.8040    0.0000 C   0  0
   24.6590  -14.3920    0.0000 C   0  0
   25.3740  -14.8040    0.0000 C   0  0
   25.3740  -15.6290    0.0000 O   0  0
   31.0900  -12.3290    0.0000 C   0  0
   31.8040  -11.9170    0.0000 C   0  0
   31.8040  -11.0920    0.0000 C   0  0
   32.5190  -10.6790    0.0000 C   0  0
   33.2330  -11.0920    0.0000 C   0  0
   33.9470  -10.6790    0.0000 C   0  0
   34.6620  -11.0920    0.0000 C   0  0
   34.6620  -11.9170    0.0000 C   0  0
   35.3760  -12.3290    0.0000 C   0  0
   35.3760  -13.1540    0.0000 C   0  0
   34.6620  -13.5670    0.0000 C   0  0
   34.6620  -14.3920    0.0000 C   0  0
   33.9470  -14.8040    0.0000 C   0  0
   33.2330  -14.3920    0.0000 C   0  0
   32.5190  -14.8040    0.0000 C   0  0
   31.8040  -14.3920    0.0000 C   0  0
   31.0900  -14.8040    0.0000 C   0  0
   30.3750  -14.3920    0.0000 C   0  0
   29.6610  -14.8040    0.0000 C   0  0
   28.9460  -14.3920    0.0000 C   0  0
   28.9460  -13.5670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08148

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14828

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   16.3740   -9.8210    0.0000 C   0  0
   15.6600  -10.2330    0.0000 C   0  0  1  0  0  0
   14.9450   -9.8210    0.0000 C   0  0
   17.0890  -10.2330    0.0000 O   0  0
   14.2310  -10.2330    0.0000 O   0  0
   15.6600  -11.0580    0.0000 O   0  0
   17.8030   -9.8210    0.0000 P   0  0
   18.2160  -10.5350    0.0000 O   0  0
   17.3910   -9.1060    0.0000 O   0  5
   18.5180   -9.4080    0.0000 O   0  0
   19.2320   -9.8210    0.0000 C   0  0
   19.9460   -9.4080    0.0000 C   0  0
   20.6610   -9.8210    0.0000 N   0  3
   21.0740   -9.1060    0.0000 C   0  0
   21.3760  -10.2330    0.0000 C   0  0
   20.2480  -10.5350    0.0000 C   0  0
    9.9440  -12.7080    0.0000 C   0  0
    9.2300  -12.2960    0.0000 C   0  0
    8.5150  -12.7080    0.0000 C   0  0
    7.8000  -12.2960    0.0000 C   0  0
    7.0860  -12.7080    0.0000 C   0  0
    6.3720  -12.2960    0.0000 C   0  0
    6.3720  -11.4710    0.0000 C   0  0
    7.0860  -11.0580    0.0000 C   0  0
    7.0860  -10.2330    0.0000 C   0  0
    7.8000   -9.8210    0.0000 C   0  0
    8.5150  -10.2330    0.0000 C   0  0
    9.2300   -9.8210    0.0000 C   0  0
    9.9440  -10.2330    0.0000 C   0  0
   10.6580   -9.8210    0.0000 C   0  0
   11.3730  -10.2330    0.0000 C   0  0
   12.0870   -9.8210    0.0000 C   0  0
   12.8020  -10.2330    0.0000 C   0  0
   13.5160   -9.8210    0.0000 C   0  0
   13.5160   -8.9960    0.0000 O   0  0
   15.6600  -13.5330    0.0000 C   0  0
   15.6600  -12.7080    0.0000 C   0  0
   16.3740  -12.2960    0.0000 C   0  0
   17.0890  -12.7080    0.0000 C   0  0
   17.0890  -13.5330    0.0000 C   0  0
   17.8030  -13.9460    0.0000 C   0  0
   17.8030  -14.7710    0.0000 C   0  0
   17.0890  -15.1830    0.0000 C   0  0
   17.0890  -16.0080    0.0000 C   0  0
   16.3740  -16.4210    0.0000 C   0  0
   15.6600  -16.0080    0.0000 C   0  0
   14.9450  -16.4210    0.0000 C   0  0
   14.2310  -16.0080    0.0000 C   0  0
   14.2310  -15.1830    0.0000 C   0  0
   13.5160  -14.7710    0.0000 C   0  0
   13.5160  -13.9460    0.0000 C   0  0
   14.2310  -13.5330    0.0000 C   0  0
   14.2310  -12.7080    0.0000 C   0  0
   14.9450  -12.2960    0.0000 C   0  0
   14.9450  -11.4710    0.0000 C   0  0
   14.2310  -11.0580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08149

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14829

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.4150  -13.8700    0.0000 C   0  0
   27.4150  -14.6950    0.0000 C   0  0  1  0  0  0
   26.7000  -15.1080    0.0000 C   0  0
   28.1290  -13.4580    0.0000 O   0  0
   25.9860  -14.6950    0.0000 O   0  0
   28.1290  -15.1080    0.0000 O   0  0
   28.1290  -12.6330    0.0000 P   0  0
   27.3040  -12.6330    0.0000 O   0  0
   28.9540  -12.6330    0.0000 O   0  5
   28.1290  -11.8080    0.0000 O   0  0
   28.8440  -11.3950    0.0000 C   0  0
   28.8440  -10.5700    0.0000 C   0  0
   29.5580  -10.1580    0.0000 N   0  3
   29.9710  -10.8720    0.0000 C   0  0
   29.1460   -9.4430    0.0000 C   0  0
   30.2730   -9.7450    0.0000 C   0  0
   23.1280  -19.6450    0.0000 C   0  0
   23.1280  -18.8200    0.0000 C   0  0
   22.4140  -18.4080    0.0000 C   0  0
   22.4140  -17.5830    0.0000 C   0  0
   21.6990  -17.1700    0.0000 C   0  0
   20.9850  -17.5830    0.0000 C   0  0
   20.2700  -17.1700    0.0000 C   0  0
   20.2700  -16.3450    0.0000 C   0  0
   19.5560  -15.9330    0.0000 C   0  0
   19.5560  -15.1080    0.0000 C   0  0
   20.2700  -14.6950    0.0000 C   0  0
   20.9850  -15.1080    0.0000 C   0  0
   21.6990  -14.6950    0.0000 C   0  0
   22.4140  -15.1080    0.0000 C   0  0
   23.1280  -14.6950    0.0000 C   0  0
   23.8430  -15.1080    0.0000 C   0  0
   24.5570  -14.6950    0.0000 C   0  0
   25.2720  -15.1080    0.0000 C   0  0
   25.2720  -15.9330    0.0000 O   0  0
   43.8480  -15.1080    0.0000 C   0  0
   43.1330  -14.6950    0.0000 C   0  0
   42.4190  -15.1080    0.0000 C   0  0
   41.7040  -14.6950    0.0000 C   0  0
   40.9900  -15.1080    0.0000 C   0  0
   40.2750  -14.6950    0.0000 C   0  0
   39.5610  -15.1080    0.0000 C   0  0
   38.8460  -14.6950    0.0000 C   0  0
   38.1320  -15.1080    0.0000 C   0  0
   37.4180  -14.6950    0.0000 C   0  0
   36.7030  -15.1080    0.0000 C   0  0
   35.9890  -14.6950    0.0000 C   0  0
   35.2740  -15.1080    0.0000 C   0  0
   34.5600  -14.6950    0.0000 C   0  0
   33.8450  -15.1080    0.0000 C   0  0
   33.1310  -14.6950    0.0000 C   0  0
   32.4160  -15.1080    0.0000 C   0  0
   31.7020  -14.6950    0.0000 C   0  0
   30.9870  -15.1080    0.0000 C   0  0
   30.2730  -14.6950    0.0000 C   0  0
   29.5580  -15.1080    0.0000 C   0  0
   28.8440  -14.6950    0.0000 C   0  0
   28.8440  -13.8700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:0)

> <Source_Id>
HMDB08150

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14830

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.3870   -7.7200    0.0000 C   0  0
   29.3870   -6.8950    0.0000 C   0  0  1  0  0  0
   28.6720   -6.4820    0.0000 C   0  0
   28.6720   -8.1320    0.0000 O   0  0
   27.9580   -6.8950    0.0000 O   0  0
   30.1010   -6.4820    0.0000 O   0  0
   28.6720   -8.9570    0.0000 P   0  0
   29.4970   -8.9570    0.0000 O   0  0
   27.8470   -8.9570    0.0000 O   0  5
   28.6720   -9.7820    0.0000 O   0  0
   27.9580  -10.1950    0.0000 C   0  0
   27.9580  -11.0200    0.0000 C   0  0
   27.2440  -11.4320    0.0000 N   0  3
   26.8310  -10.7180    0.0000 C   0  0
   27.6560  -12.1470    0.0000 C   0  0
   26.5290  -11.8450    0.0000 C   0  0
   23.6710   -9.3700    0.0000 C   0  0
   22.9570   -8.9570    0.0000 C   0  0
   22.2420   -9.3700    0.0000 C   0  0
   21.5280   -8.9570    0.0000 C   0  0
   20.8130   -9.3700    0.0000 C   0  0
   20.0990   -8.9570    0.0000 C   0  0
   20.0990   -8.1320    0.0000 C   0  0
   20.8130   -7.7200    0.0000 C   0  0
   20.8130   -6.8950    0.0000 C   0  0
   21.5280   -6.4820    0.0000 C   0  0
   22.2420   -6.8950    0.0000 C   0  0
   22.9570   -6.4820    0.0000 C   0  0
   23.6710   -6.8950    0.0000 C   0  0
   24.3860   -6.4820    0.0000 C   0  0
   25.1000   -6.8950    0.0000 C   0  0
   25.8140   -6.4820    0.0000 C   0  0
   26.5290   -6.8950    0.0000 C   0  0
   27.2440   -6.4820    0.0000 C   0  0
   27.2440   -5.6570    0.0000 O   0  0
   37.2460   -1.5320    0.0000 C   0  0
   37.9600   -1.9450    0.0000 C   0  0
   37.9600   -2.7700    0.0000 C   0  0
   38.6750   -3.1820    0.0000 C   0  0
   38.6750   -4.0070    0.0000 C   0  0
   39.3900   -4.4200    0.0000 C   0  0
   39.3900   -5.2450    0.0000 C   0  0
   40.1040   -5.6570    0.0000 C   0  0
   40.1040   -6.4820    0.0000 C   0  0
   39.3900   -6.8950    0.0000 C   0  0
   38.6750   -6.4820    0.0000 C   0  0
   37.9600   -6.8950    0.0000 C   0  0
   37.2460   -6.4820    0.0000 C   0  0
   36.5320   -6.8950    0.0000 C   0  0
   35.8170   -6.4820    0.0000 C   0  0
   35.1030   -6.8950    0.0000 C   0  0
   34.3880   -6.4820    0.0000 C   0  0
   33.6740   -6.8950    0.0000 C   0  0
   32.9590   -6.4820    0.0000 C   0  0
   32.2450   -6.8950    0.0000 C   0  0
   31.5300   -6.4820    0.0000 C   0  0
   30.8160   -6.8950    0.0000 C   0  0
   30.8160   -7.7200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:1(13Z))

> <Source_Id>
HMDB08151

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14831

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.1840   -8.1430    0.0000 C   0  0
   30.1840   -7.3180    0.0000 C   0  0  1  0  0  0
   29.4700   -6.9060    0.0000 C   0  0
   29.4700   -8.5560    0.0000 O   0  0
   28.7550   -7.3180    0.0000 O   0  0
   30.8990   -6.9060    0.0000 O   0  0
   29.4700   -9.3810    0.0000 P   0  0
   30.2950   -9.3810    0.0000 O   0  0
   28.6450   -9.3810    0.0000 O   0  5
   29.4700  -10.2060    0.0000 O   0  0
   28.7550  -10.6180    0.0000 C   0  0
   28.7550  -11.4430    0.0000 C   0  0
   28.0410  -11.8560    0.0000 N   0  3
   27.6280  -11.1410    0.0000 C   0  0
   28.4530  -12.5700    0.0000 C   0  0
   27.3260  -12.2680    0.0000 C   0  0
   24.4680   -9.7930    0.0000 C   0  0
   23.7540   -9.3810    0.0000 C   0  0
   23.0390   -9.7930    0.0000 C   0  0
   22.3250   -9.3810    0.0000 C   0  0
   21.6100   -9.7930    0.0000 C   0  0
   20.8960   -9.3810    0.0000 C   0  0
   20.8960   -8.5560    0.0000 C   0  0
   21.6100   -8.1430    0.0000 C   0  0
   21.6100   -7.3180    0.0000 C   0  0
   22.3250   -6.9060    0.0000 C   0  0
   23.0390   -7.3180    0.0000 C   0  0
   23.7540   -6.9060    0.0000 C   0  0
   24.4680   -7.3180    0.0000 C   0  0
   25.1830   -6.9060    0.0000 C   0  0
   25.8970   -7.3180    0.0000 C   0  0
   26.6120   -6.9060    0.0000 C   0  0
   27.3260   -7.3180    0.0000 C   0  0
   28.0410   -6.9060    0.0000 C   0  0
   28.0410   -6.0810    0.0000 O   0  0
   38.0430   -4.4310    0.0000 C   0  0
   38.7580   -4.8430    0.0000 C   0  0
   39.4720   -4.4310    0.0000 C   0  0
   40.1870   -4.8430    0.0000 C   0  0
   40.9010   -4.4310    0.0000 C   0  0
   41.6160   -4.8430    0.0000 C   0  0
   41.6160   -5.6680    0.0000 C   0  0
   40.9010   -6.0810    0.0000 C   0  0
   40.9010   -6.9060    0.0000 C   0  0
   40.1870   -7.3180    0.0000 C   0  0
   39.4720   -6.9060    0.0000 C   0  0
   38.7580   -7.3180    0.0000 C   0  0
   38.0430   -6.9060    0.0000 C   0  0
   37.3290   -7.3180    0.0000 C   0  0
   36.6140   -6.9060    0.0000 C   0  0
   35.9000   -7.3180    0.0000 C   0  0
   35.1850   -6.9060    0.0000 C   0  0
   34.4710   -7.3180    0.0000 C   0  0
   33.7560   -6.9060    0.0000 C   0  0
   33.0420   -7.3180    0.0000 C   0  0
   32.3280   -6.9060    0.0000 C   0  0
   31.6130   -7.3180    0.0000 C   0  0
   31.6130   -8.1430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08152

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14832

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.4390   -9.8970    0.0000 C   0  0
   30.4390   -9.0720    0.0000 C   0  0  1  0  0  0
   29.7240   -8.6590    0.0000 C   0  0
   29.7240  -10.3090    0.0000 O   0  0
   29.0100   -9.0720    0.0000 O   0  0
   31.1530   -8.6590    0.0000 O   0  0
   29.7240  -11.1340    0.0000 P   0  0
   30.5490  -11.1340    0.0000 O   0  0
   28.8990  -11.1340    0.0000 O   0  5
   29.7240  -11.9590    0.0000 O   0  0
   29.0100  -12.3720    0.0000 C   0  0
   29.0100  -13.1970    0.0000 C   0  0
   28.2950  -13.6090    0.0000 N   0  3
   27.8830  -12.8950    0.0000 C   0  0
   28.7080  -14.3240    0.0000 C   0  0
   27.5810  -14.0220    0.0000 C   0  0
   24.7230  -11.5470    0.0000 C   0  0
   24.0080  -11.1340    0.0000 C   0  0
   23.2940  -11.5470    0.0000 C   0  0
   22.5800  -11.1340    0.0000 C   0  0
   21.8650  -11.5470    0.0000 C   0  0
   21.1500  -11.1340    0.0000 C   0  0
   21.1500  -10.3090    0.0000 C   0  0
   21.8650   -9.8970    0.0000 C   0  0
   21.8650   -9.0720    0.0000 C   0  0
   22.5800   -8.6590    0.0000 C   0  0
   23.2940   -9.0720    0.0000 C   0  0
   24.0080   -8.6590    0.0000 C   0  0
   24.7230   -9.0720    0.0000 C   0  0
   25.4370   -8.6590    0.0000 C   0  0
   26.1520   -9.0720    0.0000 C   0  0
   26.8660   -8.6590    0.0000 C   0  0
   27.5810   -9.0720    0.0000 C   0  0
   28.2950   -8.6590    0.0000 C   0  0
   28.2950   -7.8340    0.0000 O   0  0
   36.1540   -7.4220    0.0000 C   0  0
   35.4400   -7.8340    0.0000 C   0  0
   34.7260   -7.4220    0.0000 C   0  0
   34.7260   -6.5970    0.0000 C   0  0
   34.0110   -6.1840    0.0000 C   0  0
   34.0110   -5.3590    0.0000 C   0  0
   34.7260   -4.9470    0.0000 C   0  0
   35.4400   -5.3590    0.0000 C   0  0
   36.1540   -4.9470    0.0000 C   0  0
   36.8690   -5.3590    0.0000 C   0  0
   36.8690   -6.1840    0.0000 C   0  0
   37.5830   -6.5970    0.0000 C   0  0
   37.5830   -7.4220    0.0000 C   0  0
   36.8690   -7.8340    0.0000 C   0  0
   36.8690   -8.6590    0.0000 C   0  0
   36.1540   -9.0720    0.0000 C   0  0
   35.4400   -8.6590    0.0000 C   0  0
   34.7260   -9.0720    0.0000 C   0  0
   34.0110   -8.6590    0.0000 C   0  0
   33.2960   -9.0720    0.0000 C   0  0
   32.5820   -8.6590    0.0000 C   0  0
   31.8680   -9.0720    0.0000 C   0  0
   31.8680   -9.8970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08153

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14833

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.8080  -11.8780    0.0000 C   0  0
   18.0930  -12.2900    0.0000 C   0  0  1  0  0  0
   17.3790  -11.8780    0.0000 C   0  0
   19.5220  -12.2900    0.0000 O   0  0
   16.6640  -12.2900    0.0000 O   0  0
   18.0930  -13.1150    0.0000 O   0  0
   20.2360  -11.8780    0.0000 P   0  0
   19.8240  -11.1630    0.0000 O   0  0
   20.6490  -12.5920    0.0000 O   0  5
   20.9510  -11.4650    0.0000 O   0  0
   21.6660  -11.8780    0.0000 C   0  0
   22.3800  -11.4650    0.0000 C   0  0
   23.0940  -11.8780    0.0000 N   0  3
   23.5070  -11.1630    0.0000 C   0  0
   23.8090  -12.2900    0.0000 C   0  0
   22.6820  -12.5920    0.0000 C   0  0
    6.6620   -9.8150    0.0000 C   0  0
    6.6620  -10.6400    0.0000 C   0  0
    7.3760  -11.0530    0.0000 C   0  0
    7.3760  -11.8780    0.0000 C   0  0
    8.0910  -12.2900    0.0000 C   0  0
    8.0910  -13.1150    0.0000 C   0  0
    8.8050  -13.5280    0.0000 C   0  0
    9.5200  -13.1150    0.0000 C   0  0
   10.2340  -13.5280    0.0000 C   0  0
   10.9480  -13.1150    0.0000 C   0  0
   10.9480  -12.2900    0.0000 C   0  0
   11.6630  -11.8780    0.0000 C   0  0
   12.3770  -12.2900    0.0000 C   0  0
   13.0920  -11.8780    0.0000 C   0  0
   13.8060  -12.2900    0.0000 C   0  0
   14.5210  -11.8780    0.0000 C   0  0
   15.2350  -12.2900    0.0000 C   0  0
   15.9500  -11.8780    0.0000 C   0  0
   15.9500  -11.0530    0.0000 O   0  0
   22.3800  -18.0650    0.0000 C   0  0
   21.6660  -18.4780    0.0000 C   0  0
   21.6660  -19.3030    0.0000 C   0  0
   20.9510  -19.7150    0.0000 C   0  0
   20.9510  -20.5400    0.0000 C   0  0
   20.2360  -20.9530    0.0000 C   0  0
   19.5220  -20.5400    0.0000 C   0  0
   19.5220  -19.7150    0.0000 C   0  0
   18.8080  -19.3030    0.0000 C   0  0
   18.8080  -18.4780    0.0000 C   0  0
   19.5220  -18.0650    0.0000 C   0  0
   19.5220  -17.2400    0.0000 C   0  0
   20.2360  -16.8280    0.0000 C   0  0
   20.9510  -17.2400    0.0000 C   0  0
   21.6660  -16.8280    0.0000 C   0  0
   21.6660  -16.0030    0.0000 C   0  0
   20.9510  -15.5900    0.0000 C   0  0
   20.2360  -16.0030    0.0000 C   0  0
   19.5220  -15.5900    0.0000 C   0  0
   19.5220  -14.7650    0.0000 C   0  0
   18.8080  -14.3530    0.0000 C   0  0
   18.8080  -13.5280    0.0000 C   0  0
   19.5220  -13.1150    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
LMGP01010946

> <Source_Id>
HMDB08154
LMGP01010946

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14834

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.0630   -9.2740    0.0000 C   0  0
   29.0630   -8.4490    0.0000 C   0  0  1  0  0  0
   28.3490   -8.0370    0.0000 C   0  0
   28.3490   -9.6870    0.0000 O   0  0
   27.6340   -8.4490    0.0000 O   0  0
   29.7780   -8.0370    0.0000 O   0  0
   28.3490  -10.5120    0.0000 P   0  0
   29.1740  -10.5120    0.0000 O   0  0
   27.5240  -10.5120    0.0000 O   0  5
   28.3490  -11.3370    0.0000 O   0  0
   27.6340  -11.7490    0.0000 C   0  0
   27.6340  -12.5740    0.0000 C   0  0
   26.9200  -12.9870    0.0000 N   0  3
   26.5070  -12.2720    0.0000 C   0  0
   27.3320  -13.7010    0.0000 C   0  0
   26.2060  -13.3990    0.0000 C   0  0
   23.3480  -10.9240    0.0000 C   0  0
   22.6330  -10.5120    0.0000 C   0  0
   21.9190  -10.9240    0.0000 C   0  0
   21.2040  -10.5120    0.0000 C   0  0
   20.4900  -10.9240    0.0000 C   0  0
   19.7750  -10.5120    0.0000 C   0  0
   19.7750   -9.6870    0.0000 C   0  0
   20.4900   -9.2740    0.0000 C   0  0
   20.4900   -8.4490    0.0000 C   0  0
   21.2040   -8.0370    0.0000 C   0  0
   21.9190   -8.4490    0.0000 C   0  0
   22.6330   -8.0370    0.0000 C   0  0
   23.3480   -8.4490    0.0000 C   0  0
   24.0620   -8.0370    0.0000 C   0  0
   24.7760   -8.4490    0.0000 C   0  0
   25.4910   -8.0370    0.0000 C   0  0
   26.2060   -8.4490    0.0000 C   0  0
   26.9200   -8.0370    0.0000 C   0  0
   26.9200   -7.2120    0.0000 O   0  0
   33.3500   -6.7990    0.0000 C   0  0
   32.6360   -7.2120    0.0000 C   0  0
   31.9210   -6.7990    0.0000 C   0  0
   31.9210   -5.9740    0.0000 C   0  0
   32.6360   -5.5620    0.0000 C   0  0
   32.6360   -4.7370    0.0000 C   0  0
   33.3500   -4.3240    0.0000 C   0  0
   34.0650   -4.7370    0.0000 C   0  0
   34.7790   -4.3240    0.0000 C   0  0
   35.4940   -4.7370    0.0000 C   0  0
   35.4940   -5.5620    0.0000 C   0  0
   36.2080   -5.9740    0.0000 C   0  0
   36.2080   -6.7990    0.0000 C   0  0
   35.4940   -7.2120    0.0000 C   0  0
   35.4940   -8.0370    0.0000 C   0  0
   34.7790   -8.4490    0.0000 C   0  0
   34.0650   -8.0370    0.0000 C   0  0
   33.3500   -8.4490    0.0000 C   0  0
   32.6360   -8.0370    0.0000 C   0  0
   31.9210   -8.4490    0.0000 C   0  0
   31.2070   -8.0370    0.0000 C   0  0
   30.4920   -8.4490    0.0000 C   0  0
   30.4920   -9.2740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08155

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14835

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   16.2090  -12.3420    0.0000 C   0  0
   15.4940  -12.7550    0.0000 C   0  0  1  0  0  0
   14.7800  -12.3420    0.0000 C   0  0
   16.9230  -12.7550    0.0000 O   0  0
   14.0650  -12.7550    0.0000 O   0  0
   15.4940  -13.5800    0.0000 O   0  0
   17.6380  -12.3420    0.0000 P   0  0
   17.2250  -11.6280    0.0000 O   0  0
   18.0500  -13.0570    0.0000 O   0  5
   18.3520  -11.9300    0.0000 O   0  0
   19.0670  -12.3420    0.0000 C   0  0
   19.7810  -11.9300    0.0000 C   0  0
   20.4960  -12.3420    0.0000 N   0  3
   20.9080  -11.6280    0.0000 C   0  0
   21.2100  -12.7550    0.0000 C   0  0
   20.0830  -13.0570    0.0000 C   0  0
    4.0630  -10.2800    0.0000 C   0  0
    4.0630  -11.1050    0.0000 C   0  0
    4.7770  -11.5180    0.0000 C   0  0
    4.7770  -12.3420    0.0000 C   0  0
    5.4920  -12.7550    0.0000 C   0  0
    5.4920  -13.5800    0.0000 C   0  0
    6.2060  -13.9920    0.0000 C   0  0
    6.9210  -13.5800    0.0000 C   0  0
    7.6350  -13.9920    0.0000 C   0  0
    8.3500  -13.5800    0.0000 C   0  0
    8.3500  -12.7550    0.0000 C   0  0
    9.0640  -12.3420    0.0000 C   0  0
    9.7780  -12.7550    0.0000 C   0  0
   10.4930  -12.3420    0.0000 C   0  0
   11.2070  -12.7550    0.0000 C   0  0
   11.9220  -12.3420    0.0000 C   0  0
   12.6360  -12.7550    0.0000 C   0  0
   13.3510  -12.3420    0.0000 C   0  0
   13.3510  -11.5180    0.0000 O   0  0
   20.4960  -19.7680    0.0000 C   0  0
   19.7810  -20.1800    0.0000 C   0  0
   19.7810  -21.0050    0.0000 C   0  0
   19.0670  -21.4180    0.0000 C   0  0
   18.3520  -21.0050    0.0000 C   0  0
   17.6380  -21.4180    0.0000 C   0  0
   16.9230  -21.0050    0.0000 C   0  0
   16.9230  -20.1800    0.0000 C   0  0
   16.2090  -19.7680    0.0000 C   0  0
   16.2090  -18.9420    0.0000 C   0  0
   16.9230  -18.5300    0.0000 C   0  0
   16.9230  -17.7050    0.0000 C   0  0
   17.6380  -17.2920    0.0000 C   0  0
   18.3520  -17.7050    0.0000 C   0  0
   19.0670  -17.2920    0.0000 C   0  0
   19.0670  -16.4680    0.0000 C   0  0
   18.3520  -16.0550    0.0000 C   0  0
   17.6380  -16.4680    0.0000 C   0  0
   16.9230  -16.0550    0.0000 C   0  0
   16.9230  -15.2300    0.0000 C   0  0
   16.2090  -14.8180    0.0000 C   0  0
   16.2090  -13.9920    0.0000 C   0  0
   16.9230  -13.5800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01010947

> <Source_Id>
HMDB08156
LMGP01010947

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14836

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   30.4750  -14.3050    0.0000 C   0  0
   30.4750  -15.1300    0.0000 C   0  0  1  0  0  0
   29.7610  -15.5420    0.0000 C   0  0
   31.1900  -13.8920    0.0000 O   0  0
   29.0460  -15.1300    0.0000 O   0  0
   31.1900  -15.5420    0.0000 O   0  0
   31.1900  -13.0680    0.0000 P   0  0
   30.3650  -13.0680    0.0000 O   0  0
   32.0150  -13.0680    0.0000 O   0  5
   31.1900  -12.2420    0.0000 O   0  0
   31.9040  -11.8300    0.0000 C   0  0
   31.9040  -11.0050    0.0000 C   0  0
   32.6190  -10.5920    0.0000 N   0  3
   33.0310  -11.3070    0.0000 C   0  0
   32.2060   -9.8780    0.0000 C   0  0
   33.3330  -10.1800    0.0000 C   0  0
   26.1880  -20.0800    0.0000 C   0  0
   26.1880  -19.2550    0.0000 C   0  0
   25.4740  -18.8420    0.0000 C   0  0
   25.4740  -18.0180    0.0000 C   0  0
   24.7590  -17.6050    0.0000 C   0  0
   24.0450  -18.0180    0.0000 C   0  0
   23.3300  -17.6050    0.0000 C   0  0
   23.3300  -16.7800    0.0000 C   0  0
   22.6160  -16.3680    0.0000 C   0  0
   22.6160  -15.5420    0.0000 C   0  0
   23.3300  -15.1300    0.0000 C   0  0
   24.0450  -15.5420    0.0000 C   0  0
   24.7590  -15.1300    0.0000 C   0  0
   25.4740  -15.5420    0.0000 C   0  0
   26.1880  -15.1300    0.0000 C   0  0
   26.9030  -15.5420    0.0000 C   0  0
   27.6170  -15.1300    0.0000 C   0  0
   28.3320  -15.5420    0.0000 C   0  0
   28.3320  -16.3680    0.0000 O   0  0
   48.3370  -15.5420    0.0000 C   0  0
   47.6220  -15.1300    0.0000 C   0  0
   46.9080  -15.5420    0.0000 C   0  0
   46.1940  -15.1300    0.0000 C   0  0
   45.4790  -15.5420    0.0000 C   0  0
   44.7650  -15.1300    0.0000 C   0  0
   44.0500  -15.5420    0.0000 C   0  0
   43.3360  -15.1300    0.0000 C   0  0
   42.6210  -15.5420    0.0000 C   0  0
   41.9070  -15.1300    0.0000 C   0  0
   41.1920  -15.5420    0.0000 C   0  0
   40.4780  -15.1300    0.0000 C   0  0
   39.7630  -15.5420    0.0000 C   0  0
   39.0490  -15.1300    0.0000 C   0  0
   38.3340  -15.5420    0.0000 C   0  0
   37.6200  -15.1300    0.0000 C   0  0
   36.9050  -15.5420    0.0000 C   0  0
   36.1910  -15.1300    0.0000 C   0  0
   35.4760  -15.5420    0.0000 C   0  0
   34.7620  -15.1300    0.0000 C   0  0
   34.0480  -15.5420    0.0000 C   0  0
   33.3330  -15.1300    0.0000 C   0  0
   32.6190  -15.5420    0.0000 C   0  0
   31.9040  -15.1300    0.0000 C   0  0
   31.9040  -14.3050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/24:0)

> <Source_Id>
HMDB08157

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14837

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   27.2660   -7.9900    0.0000 C   0  0
   27.2660   -7.1650    0.0000 C   0  0  1  0  0  0
   26.5520   -6.7520    0.0000 C   0  0
   26.5520   -8.4020    0.0000 O   0  0
   25.8370   -7.1650    0.0000 O   0  0
   27.9800   -6.7520    0.0000 O   0  0
   26.5520   -9.2270    0.0000 P   0  0
   27.3770   -9.2270    0.0000 O   0  0
   25.7270   -9.2270    0.0000 O   0  5
   26.5520  -10.0520    0.0000 O   0  0
   25.8370  -10.4650    0.0000 C   0  0
   25.8370  -11.2900    0.0000 C   0  0
   25.1230  -11.7020    0.0000 N   0  3
   24.7100  -10.9880    0.0000 C   0  0
   25.5350  -12.4170    0.0000 C   0  0
   24.4080  -12.1150    0.0000 C   0  0
   21.5500   -9.6400    0.0000 C   0  0
   20.8360   -9.2270    0.0000 C   0  0
   20.1210   -9.6400    0.0000 C   0  0
   19.4070   -9.2270    0.0000 C   0  0
   18.6920   -9.6400    0.0000 C   0  0
   17.9780   -9.2270    0.0000 C   0  0
   17.9780   -8.4020    0.0000 C   0  0
   18.6920   -7.9900    0.0000 C   0  0
   18.6920   -7.1650    0.0000 C   0  0
   19.4070   -6.7520    0.0000 C   0  0
   20.1210   -7.1650    0.0000 C   0  0
   20.8360   -6.7520    0.0000 C   0  0
   21.5500   -7.1650    0.0000 C   0  0
   22.2650   -6.7520    0.0000 C   0  0
   22.9790   -7.1650    0.0000 C   0  0
   23.6940   -6.7520    0.0000 C   0  0
   24.4080   -7.1650    0.0000 C   0  0
   25.1230   -6.7520    0.0000 C   0  0
   25.1230   -5.9270    0.0000 O   0  0
   36.5540   -1.8020    0.0000 C   0  0
   37.2690   -2.2150    0.0000 C   0  0
   37.2690   -3.0400    0.0000 C   0  0
   37.9830   -3.4520    0.0000 C   0  0
   37.9830   -4.2770    0.0000 C   0  0
   38.6980   -4.6900    0.0000 C   0  0
   38.6980   -5.5150    0.0000 C   0  0
   39.4120   -5.9270    0.0000 C   0  0
   39.4120   -6.7520    0.0000 C   0  0
   38.6980   -7.1650    0.0000 C   0  0
   37.9830   -6.7520    0.0000 C   0  0
   37.2690   -7.1650    0.0000 C   0  0
   36.5540   -6.7520    0.0000 C   0  0
   35.8400   -7.1650    0.0000 C   0  0
   35.1250   -6.7520    0.0000 C   0  0
   34.4110   -7.1650    0.0000 C   0  0
   33.6960   -6.7520    0.0000 C   0  0
   32.9820   -7.1650    0.0000 C   0  0
   32.2670   -6.7520    0.0000 C   0  0
   31.5530   -7.1650    0.0000 C   0  0
   30.8380   -6.7520    0.0000 C   0  0
   30.1240   -7.1650    0.0000 C   0  0
   29.4100   -6.7520    0.0000 C   0  0
   28.6950   -7.1650    0.0000 C   0  0
   28.6950   -7.9900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/24:1(15Z))

> <Source_Id>
HMDB08158

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14838

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.6940  -10.9440    0.0000 C   0  0
   15.9790  -11.3560    0.0000 C   0  0
   15.2650  -10.9440    0.0000 C   0  0
   17.4080  -11.3560    0.0000 O   0  0
   14.5500  -11.3560    0.0000 O   0  0
   15.9790  -12.1810    0.0000 O   0  0
   18.1230  -10.9440    0.0000 P   0  0
   18.5350  -11.6580    0.0000 O   0  0
   17.7100  -10.2290    0.0000 O   0  5
   18.8370  -10.5310    0.0000 O   0  0
   19.5520  -10.9440    0.0000 C   0  0
   20.2660  -10.5310    0.0000 C   0  0
   20.9810  -10.9440    0.0000 N   0  3
   21.3930  -10.2290    0.0000 C   0  0
   21.6950  -11.3560    0.0000 C   0  0
   20.5680  -11.6580    0.0000 C   0  0
   10.2640  -13.8310    0.0000 C   0  0
    9.5490  -13.4190    0.0000 C   0  0
    8.8350  -13.8310    0.0000 C   0  0
    8.1200  -13.4190    0.0000 C   0  0
    7.4060  -13.8310    0.0000 C   0  0
    6.6910  -13.4190    0.0000 C   0  0
    6.6910  -12.5940    0.0000 C   0  0
    7.4060  -12.1810    0.0000 C   0  0
    7.4060  -11.3560    0.0000 C   0  0
    8.1200  -10.9440    0.0000 C   0  0
    8.8350  -11.3560    0.0000 C   0  0
    9.5490  -10.9440    0.0000 C   0  0
   10.2640  -11.3560    0.0000 C   0  0
   10.9780  -10.9440    0.0000 C   0  0
   11.6920  -11.3560    0.0000 C   0  0
   12.4070  -10.9440    0.0000 C   0  0
   13.1220  -11.3560    0.0000 C   0  0
   13.8360  -10.9440    0.0000 C   0  0
   13.8360  -10.1190    0.0000 O   0  0
   15.2650  -12.5940    0.0000 C   0  0
   15.2650  -13.4190    0.0000 C   0  0
   15.9790  -13.8310    0.0000 C   0  0
   15.9790  -14.6560    0.0000 C   0  0
   16.6940  -15.0690    0.0000 C   0  0
   16.6940  -15.8940    0.0000 C   0  0
   17.4080  -16.3060    0.0000 C   0  0
   17.4080  -17.1310    0.0000 C   0  0
   18.1230  -17.5440    0.0000 C   0  0
   18.1230  -18.3690    0.0000 C   0  0
   18.8370  -18.7810    0.0000 C   0  0
   18.8370  -19.6060    0.0000 C   0  0
   19.5520  -20.0190    0.0000 C   0  0
   19.5520  -20.8440    0.0000 C   0  0
   20.2660  -21.2560    0.0000 C   0  0
   20.2660  -22.0810    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/dm16:0)

> <Source_Id>
HMDB08159

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14839

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   18.0220  -10.4160    0.0000 C   0  0
   17.3080  -10.8290    0.0000 C   0  0
   16.5940  -10.4160    0.0000 C   0  0
   18.7370  -10.8290    0.0000 O   0  0
   15.8790  -10.8290    0.0000 O   0  0
   17.3080  -11.6540    0.0000 O   0  0
   19.4510  -10.4160    0.0000 P   0  0
   19.8640  -11.1310    0.0000 O   0  0
   19.0390   -9.7020    0.0000 O   0  5
   20.1660  -10.0040    0.0000 O   0  0
   20.8800  -10.4160    0.0000 C   0  0
   21.5950  -10.0040    0.0000 C   0  0
   22.3090  -10.4160    0.0000 N   0  3
   22.7220   -9.7020    0.0000 C   0  0
   23.0240  -10.8290    0.0000 C   0  0
   21.8970  -11.1310    0.0000 C   0  0
   11.5920  -13.3040    0.0000 C   0  0
   10.8780  -12.8910    0.0000 C   0  0
   10.1630  -13.3040    0.0000 C   0  0
    9.4490  -12.8910    0.0000 C   0  0
    8.7340  -13.3040    0.0000 C   0  0
    8.0200  -12.8910    0.0000 C   0  0
    8.0200  -12.0660    0.0000 C   0  0
    8.7340  -11.6540    0.0000 C   0  0
    8.7340  -10.8290    0.0000 C   0  0
    9.4490  -10.4160    0.0000 C   0  0
   10.1630  -10.8290    0.0000 C   0  0
   10.8780  -10.4160    0.0000 C   0  0
   11.5920  -10.8290    0.0000 C   0  0
   12.3070  -10.4160    0.0000 C   0  0
   13.0210  -10.8290    0.0000 C   0  0
   13.7360  -10.4160    0.0000 C   0  0
   14.4500  -10.8290    0.0000 C   0  0
   15.1650  -10.4160    0.0000 C   0  0
   15.1650   -9.5910    0.0000 O   0  0
   16.5940  -12.0660    0.0000 C   0  0
   16.5940  -12.8910    0.0000 C   0  0
   17.3080  -13.3040    0.0000 C   0  0
   17.3080  -14.1290    0.0000 C   0  0
   18.0220  -14.5410    0.0000 C   0  0
   18.0220  -15.3660    0.0000 C   0  0
   18.7370  -15.7790    0.0000 C   0  0
   18.7370  -16.6040    0.0000 C   0  0
   19.4510  -17.0160    0.0000 C   0  0
   19.4510  -17.8410    0.0000 C   0  0
   20.1660  -18.2540    0.0000 C   0  0
   20.1660  -19.0790    0.0000 C   0  0
   20.8800  -19.4910    0.0000 C   0  0
   20.8800  -20.3160    0.0000 C   0  0
   21.5950  -20.7290    0.0000 C   0  0
   21.5950  -21.5540    0.0000 C   0  0
   22.3090  -21.9660    0.0000 C   0  0
   22.3090  -22.7910    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/dm18:0)

> <Source_Id>
HMDB08160

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14840

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.8530  -10.6510    0.0000 C   0  0
   16.1380  -11.0630    0.0000 C   0  0
   15.4240  -10.6510    0.0000 C   0  0
   17.5670  -11.0630    0.0000 O   0  0
   14.7100  -11.0630    0.0000 O   0  0
   16.1380  -11.8880    0.0000 O   0  0
   18.2820  -10.6510    0.0000 P   0  0
   18.6940  -11.3650    0.0000 O   0  0
   17.8690   -9.9360    0.0000 O   0  5
   18.9960  -10.2380    0.0000 O   0  0
   19.7110  -10.6510    0.0000 C   0  0
   20.4250  -10.2380    0.0000 C   0  0
   21.1400  -10.6510    0.0000 N   0  3
   21.5520   -9.9360    0.0000 C   0  0
   21.8540  -11.0630    0.0000 C   0  0
   20.7270  -11.3650    0.0000 C   0  0
   10.4230  -13.5380    0.0000 C   0  0
    9.7080  -13.1260    0.0000 C   0  0
    8.9940  -13.5380    0.0000 C   0  0
    8.2790  -13.1260    0.0000 C   0  0
    7.5650  -13.5380    0.0000 C   0  0
    6.8500  -13.1260    0.0000 C   0  0
    6.8500  -12.3010    0.0000 C   0  0
    7.5650  -11.8880    0.0000 C   0  0
    7.5650  -11.0630    0.0000 C   0  0
    8.2790  -10.6510    0.0000 C   0  0
    8.9940  -11.0630    0.0000 C   0  0
    9.7080  -10.6510    0.0000 C   0  0
   10.4230  -11.0630    0.0000 C   0  0
   11.1370  -10.6510    0.0000 C   0  0
   11.8520  -11.0630    0.0000 C   0  0
   12.5660  -10.6510    0.0000 C   0  0
   13.2810  -11.0630    0.0000 C   0  0
   13.9950  -10.6510    0.0000 C   0  0
   13.9950   -9.8260    0.0000 O   0  0
   15.4240  -12.3010    0.0000 C   0  0
   15.4240  -13.1260    0.0000 C   0  0
   16.1380  -13.5380    0.0000 C   0  0
   16.8530  -13.1260    0.0000 C   0  0
   17.5670  -13.5380    0.0000 C   0  0
   18.2820  -13.1260    0.0000 C   0  0
   18.9960  -13.5380    0.0000 C   0  0
   19.7110  -13.1260    0.0000 C   0  0
   20.4250  -13.5380    0.0000 C   0  0
   21.1400  -13.1260    0.0000 C   0  0
   21.8540  -13.5380    0.0000 C   0  0
   21.8540  -14.3630    0.0000 C   0  0
   21.1400  -14.7760    0.0000 C   0  0
   20.4250  -14.3630    0.0000 C   0  0
   19.7110  -14.7760    0.0000 C   0  0
   18.9960  -14.3630    0.0000 C   0  0
   18.2820  -14.7760    0.0000 C   0  0
   17.5670  -14.3630    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/dm18:1(11Z))

> <Source_Id>
HMDB08161

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14841

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.5760  -12.8800    0.0000 C   0  0
   16.8620  -13.2920    0.0000 C   0  0
   16.1480  -12.8800    0.0000 C   0  0
   18.2910  -13.2920    0.0000 O   0  0
   15.4330  -13.2920    0.0000 O   0  0
   16.8620  -14.1170    0.0000 O   0  0
   19.0050  -12.8800    0.0000 P   0  0
   19.4180  -13.5940    0.0000 O   0  0
   18.5930  -12.1650    0.0000 O   0  5
   19.7200  -12.4670    0.0000 O   0  0
   20.4340  -12.8800    0.0000 C   0  0
   21.1490  -12.4670    0.0000 C   0  0
   21.8630  -12.8800    0.0000 N   0  3
   22.2760  -12.1650    0.0000 C   0  0
   22.5780  -13.2920    0.0000 C   0  0
   21.4510  -13.5940    0.0000 C   0  0
   11.1460  -15.7670    0.0000 C   0  0
   10.4320  -15.3540    0.0000 C   0  0
    9.7170  -15.7670    0.0000 C   0  0
    9.0030  -15.3540    0.0000 C   0  0
    8.2880  -15.7670    0.0000 C   0  0
    7.5740  -15.3540    0.0000 C   0  0
    7.5740  -14.5300    0.0000 C   0  0
    8.2880  -14.1170    0.0000 C   0  0
    8.2880  -13.2920    0.0000 C   0  0
    9.0030  -12.8800    0.0000 C   0  0
    9.7170  -13.2920    0.0000 C   0  0
   10.4320  -12.8800    0.0000 C   0  0
   11.1460  -13.2920    0.0000 C   0  0
   11.8610  -12.8800    0.0000 C   0  0
   12.5750  -13.2920    0.0000 C   0  0
   13.2900  -12.8800    0.0000 C   0  0
   14.0040  -13.2920    0.0000 C   0  0
   14.7180  -12.8800    0.0000 C   0  0
   14.7180  -12.0540    0.0000 O   0  0
   16.1480  -14.5300    0.0000 C   0  0
   16.1480  -15.3540    0.0000 C   0  0
   16.8620  -15.7670    0.0000 C   0  0
   17.5760  -15.3540    0.0000 C   0  0
   18.2910  -15.7670    0.0000 C   0  0
   19.0050  -15.3540    0.0000 C   0  0
   19.7200  -15.7670    0.0000 C   0  0
   20.4340  -15.3540    0.0000 C   0  0
   21.1490  -15.7670    0.0000 C   0  0
   21.1490  -16.5920    0.0000 C   0  0
   20.4340  -17.0040    0.0000 C   0  0
   19.7200  -16.5920    0.0000 C   0  0
   19.0050  -17.0040    0.0000 C   0  0
   18.2910  -16.5920    0.0000 C   0  0
   17.5760  -17.0040    0.0000 C   0  0
   16.8620  -16.5920    0.0000 C   0  0
   16.1480  -17.0040    0.0000 C   0  0
   15.4330  -16.5920    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:2(9Z,12Z)/dm18:1(9Z))

> <Source_Id>
HMDB08162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:2(9Z,12Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14842

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.8610  -11.0850    0.0000 C   0  0
   21.8610  -11.9100    0.0000 C   0  0  1  0  0  0
   21.1470  -12.3230    0.0000 C   0  0
   22.5760  -10.6730    0.0000 O   0  0
   20.4320  -11.9100    0.0000 O   0  0
   22.5760  -12.3230    0.0000 O   0  0
   22.5760   -9.8480    0.0000 P   0  0
   21.7510   -9.8480    0.0000 O   0  0
   23.4010   -9.8480    0.0000 O   0  5
   22.5760   -9.0230    0.0000 O   0  0
   23.2900   -8.6100    0.0000 C   0  0
   23.2900   -7.7850    0.0000 C   0  0
   24.0050   -7.3730    0.0000 N   0  3
   24.4170   -8.0870    0.0000 C   0  0
   23.5920   -6.6580    0.0000 C   0  0
   24.7190   -6.9600    0.0000 C   0  0
   18.2890  -13.1480    0.0000 C   0  0
   17.5740  -13.5600    0.0000 C   0  0
   17.5740  -14.3850    0.0000 C   0  0
   16.8600  -14.7980    0.0000 C   0  0
   16.8600  -15.6230    0.0000 C   0  0
   16.1450  -16.0350    0.0000 C   0  0
   15.4310  -15.6230    0.0000 C   0  0
   15.4310  -14.7980    0.0000 C   0  0
   14.7160  -14.3850    0.0000 C   0  0
   14.7160  -13.5600    0.0000 C   0  0
   15.4310  -13.1480    0.0000 C   0  0
   15.4310  -12.3230    0.0000 C   0  0
   16.1450  -11.9100    0.0000 C   0  0
   16.8600  -12.3230    0.0000 C   0  0
   17.5740  -11.9100    0.0000 C   0  0
   18.2890  -12.3230    0.0000 C   0  0
   19.0030  -11.9100    0.0000 C   0  0
   19.7180  -12.3230    0.0000 C   0  0
   19.7180  -13.1480    0.0000 O   0  0
   32.5780  -12.3230    0.0000 C   0  0
   31.8640  -11.9100    0.0000 C   0  0
   31.1490  -12.3230    0.0000 C   0  0
   30.4350  -11.9100    0.0000 C   0  0
   29.7200  -12.3230    0.0000 C   0  0
   29.0060  -11.9100    0.0000 C   0  0
   28.2910  -12.3230    0.0000 C   0  0
   27.5770  -11.9100    0.0000 C   0  0
   26.8620  -12.3230    0.0000 C   0  0
   26.1480  -11.9100    0.0000 C   0  0
   25.4340  -12.3230    0.0000 C   0  0
   24.7190  -11.9100    0.0000 C   0  0
   24.0050  -12.3230    0.0000 C   0  0
   23.2900  -11.9100    0.0000 C   0  0
   23.2900  -11.0850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/14:0)

> <Source_Id>
HMDB08163

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14843

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   24.8400   -8.7980    0.0000 C   0  0
   24.8400   -7.9730    0.0000 C   0  0  1  0  0  0
   24.1260   -7.5610    0.0000 C   0  0
   24.1260   -9.2110    0.0000 O   0  0
   23.4110   -7.9730    0.0000 O   0  0
   25.5550   -7.5610    0.0000 O   0  0
   24.1260  -10.0360    0.0000 P   0  0
   23.3010  -10.0360    0.0000 O   0  0
   24.9510  -10.0360    0.0000 O   0  5
   24.1260  -10.8610    0.0000 O   0  0
   23.4110  -11.2730    0.0000 C   0  0
   23.4110  -12.0980    0.0000 C   0  0
   22.6970  -12.5110    0.0000 N   0  3
   22.2840  -11.7960    0.0000 C   0  0
   23.1090  -13.2250    0.0000 C   0  0
   21.9820  -12.9230    0.0000 C   0  0
   22.6970   -4.2610    0.0000 C   0  0
   21.9820   -3.8480    0.0000 C   0  0
   21.2680   -4.2610    0.0000 C   0  0
   20.5530   -3.8480    0.0000 C   0  0
   19.8390   -4.2610    0.0000 C   0  0
   19.1240   -3.8480    0.0000 C   0  0
   18.4100   -4.2610    0.0000 C   0  0
   18.4100   -5.0860    0.0000 C   0  0
   17.6960   -5.4980    0.0000 C   0  0
   17.6960   -6.3230    0.0000 C   0  0
   18.4100   -6.7360    0.0000 C   0  0
   18.4100   -7.5610    0.0000 C   0  0
   19.1240   -7.9730    0.0000 C   0  0
   19.8390   -7.5610    0.0000 C   0  0
   20.5530   -7.9730    0.0000 C   0  0
   21.2680   -7.5610    0.0000 C   0  0
   21.9820   -7.9730    0.0000 C   0  0
   22.6970   -7.5610    0.0000 C   0  0
   22.6970   -6.7360    0.0000 O   0  0
   34.8430   -6.3230    0.0000 C   0  0
   34.1280   -6.7360    0.0000 C   0  0
   33.4140   -6.3230    0.0000 C   0  0
   32.6990   -6.7360    0.0000 C   0  0
   31.9850   -6.3230    0.0000 C   0  0
   31.2700   -6.7360    0.0000 C   0  0
   31.2700   -7.5610    0.0000 C   0  0
   30.5560   -7.9730    0.0000 C   0  0
   29.8420   -7.5610    0.0000 C   0  0
   29.1270   -7.9730    0.0000 C   0  0
   28.4130   -7.5610    0.0000 C   0  0
   27.6980   -7.9730    0.0000 C   0  0
   26.9840   -7.5610    0.0000 C   0  0
   26.2690   -7.9730    0.0000 C   0  0
   26.2690   -8.7980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/14:1(9Z))

> <Source_Id>
HMDB08164

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14844

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.8500  -11.3530    0.0000 C   0  0
   28.8500  -10.5280    0.0000 C   0  0  1  0  0  0
   28.1360  -10.1160    0.0000 C   0  0
   28.1360  -11.7660    0.0000 O   0  0
   27.4210  -10.5280    0.0000 O   0  0
   29.5650  -10.1160    0.0000 O   0  0
   28.1360  -12.5910    0.0000 P   0  0
   28.9610  -12.5910    0.0000 O   0  0
   27.3110  -12.5910    0.0000 O   0  5
   28.1360  -13.4160    0.0000 O   0  0
   27.4210  -13.8280    0.0000 C   0  0
   27.4210  -14.6530    0.0000 C   0  0
   26.7070  -15.0660    0.0000 N   0  3
   26.2940  -14.3510    0.0000 C   0  0
   27.1190  -15.7800    0.0000 C   0  0
   25.9920  -15.4780    0.0000 C   0  0
   23.8490  -16.7160    0.0000 C   0  0
   24.5630  -16.3030    0.0000 C   0  0
   24.5630  -15.4780    0.0000 C   0  0
   25.2780  -15.0660    0.0000 C   0  0
   25.2780  -14.2410    0.0000 C   0  0
   25.9920  -13.8280    0.0000 C   0  0
   25.9920  -13.0030    0.0000 C   0  0
   25.2780  -12.5910    0.0000 C   0  0
   24.5630  -13.0030    0.0000 C   0  0
   23.8490  -12.5910    0.0000 C   0  0
   23.8490  -11.7660    0.0000 C   0  0
   23.1340  -11.3530    0.0000 C   0  0
   23.1340  -10.5280    0.0000 C   0  0
   23.8490  -10.1160    0.0000 C   0  0
   24.5630  -10.5280    0.0000 C   0  0
   25.2780  -10.1160    0.0000 C   0  0
   25.9920  -10.5280    0.0000 C   0  0
   26.7070  -10.1160    0.0000 C   0  0
   26.7070   -9.2910    0.0000 O   0  0
   40.2820  -10.5280    0.0000 C   0  0
   39.5670  -10.1160    0.0000 C   0  0
   38.8530  -10.5280    0.0000 C   0  0
   38.1380  -10.1160    0.0000 C   0  0
   37.4240  -10.5280    0.0000 C   0  0
   36.7090  -10.1160    0.0000 C   0  0
   35.9950  -10.5280    0.0000 C   0  0
   35.2800  -10.1160    0.0000 C   0  0
   34.5660  -10.5280    0.0000 C   0  0
   33.8510  -10.1160    0.0000 C   0  0
   33.1370  -10.5280    0.0000 C   0  0
   32.4220  -10.1160    0.0000 C   0  0
   31.7080  -10.5280    0.0000 C   0  0
   30.9940  -10.1160    0.0000 C   0  0
   30.2790  -10.5280    0.0000 C   0  0
   30.2790  -11.3530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/15:0)

> <Source_Id>
HMDB08165

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14845

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.9080  -12.6900    0.0000 C   0  0
   27.9080  -13.5150    0.0000 C   0  0  1  0  0  0
   27.1930  -13.9280    0.0000 C   0  0
   28.6220  -12.2780    0.0000 O   0  0
   26.4790  -13.5150    0.0000 O   0  0
   28.6220  -13.9280    0.0000 O   0  0
   28.6220  -11.4530    0.0000 P   0  0
   27.7970  -11.4530    0.0000 O   0  0
   29.4470  -11.4530    0.0000 O   0  5
   28.6220  -10.6280    0.0000 O   0  0
   29.3370  -10.2150    0.0000 C   0  0
   29.3370   -9.3900    0.0000 C   0  0
   30.0510   -8.9780    0.0000 N   0  3
   30.4640   -9.6920    0.0000 C   0  0
   29.6390   -8.2630    0.0000 C   0  0
   30.7660   -8.5650    0.0000 C   0  0
   24.3350  -14.7530    0.0000 C   0  0
   23.6210  -15.1650    0.0000 C   0  0
   23.6210  -15.9900    0.0000 C   0  0
   22.9060  -16.4030    0.0000 C   0  0
   22.9060  -17.2280    0.0000 C   0  0
   22.1920  -17.6400    0.0000 C   0  0
   21.4770  -17.2280    0.0000 C   0  0
   21.4770  -16.4030    0.0000 C   0  0
   20.7630  -15.9900    0.0000 C   0  0
   20.7630  -15.1650    0.0000 C   0  0
   21.4770  -14.7530    0.0000 C   0  0
   21.4770  -13.9280    0.0000 C   0  0
   22.1920  -13.5150    0.0000 C   0  0
   22.9060  -13.9280    0.0000 C   0  0
   23.6210  -13.5150    0.0000 C   0  0
   24.3350  -13.9280    0.0000 C   0  0
   25.0500  -13.5150    0.0000 C   0  0
   25.7640  -13.9280    0.0000 C   0  0
   25.7640  -14.7530    0.0000 O   0  0
   40.0540  -13.9280    0.0000 C   0  0
   39.3390  -13.5150    0.0000 C   0  0
   38.6250  -13.9280    0.0000 C   0  0
   37.9100  -13.5150    0.0000 C   0  0
   37.1960  -13.9280    0.0000 C   0  0
   36.4810  -13.5150    0.0000 C   0  0
   35.7670  -13.9280    0.0000 C   0  0
   35.0520  -13.5150    0.0000 C   0  0
   34.3380  -13.9280    0.0000 C   0  0
   33.6230  -13.5150    0.0000 C   0  0
   32.9090  -13.9280    0.0000 C   0  0
   32.1940  -13.5150    0.0000 C   0  0
   31.4800  -13.9280    0.0000 C   0  0
   30.7660  -13.5150    0.0000 C   0  0
   30.0510  -13.9280    0.0000 C   0  0
   29.3370  -13.5150    0.0000 C   0  0
   29.3370  -12.6900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/16:0)

> <Source_Id>
HMDB08166

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14846

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.7750   -8.8180    0.0000 C   0  0
   24.7750   -7.9930    0.0000 C   0  0  1  0  0  0
   24.0610   -7.5800    0.0000 C   0  0
   24.0610   -9.2300    0.0000 O   0  0
   23.3460   -7.9930    0.0000 O   0  0
   25.4900   -7.5800    0.0000 O   0  0
   24.0610  -10.0550    0.0000 P   0  0
   23.2360  -10.0550    0.0000 O   0  0
   24.8860  -10.0550    0.0000 O   0  5
   24.0610  -10.8800    0.0000 O   0  0
   23.3460  -11.2930    0.0000 C   0  0
   23.3460  -12.1180    0.0000 C   0  0
   22.6320  -12.5300    0.0000 N   0  3
   22.2190  -11.8160    0.0000 C   0  0
   23.0440  -13.2450    0.0000 C   0  0
   21.9170  -12.9430    0.0000 C   0  0
   22.6320   -4.2800    0.0000 C   0  0
   21.9170   -3.8680    0.0000 C   0  0
   21.2030   -4.2800    0.0000 C   0  0
   20.4880   -3.8680    0.0000 C   0  0
   19.7740   -4.2800    0.0000 C   0  0
   19.0590   -3.8680    0.0000 C   0  0
   18.3450   -4.2800    0.0000 C   0  0
   18.3450   -5.1050    0.0000 C   0  0
   17.6300   -5.5180    0.0000 C   0  0
   17.6300   -6.3430    0.0000 C   0  0
   18.3450   -6.7550    0.0000 C   0  0
   18.3450   -7.5800    0.0000 C   0  0
   19.0590   -7.9930    0.0000 C   0  0
   19.7740   -7.5800    0.0000 C   0  0
   20.4880   -7.9930    0.0000 C   0  0
   21.2030   -7.5800    0.0000 C   0  0
   21.9170   -7.9930    0.0000 C   0  0
   22.6320   -7.5800    0.0000 C   0  0
   22.6320   -6.7550    0.0000 O   0  0
   36.2070   -6.3430    0.0000 C   0  0
   35.4920   -6.7550    0.0000 C   0  0
   34.7780   -6.3430    0.0000 C   0  0
   34.0630   -6.7550    0.0000 C   0  0
   33.3490   -6.3430    0.0000 C   0  0
   32.6340   -6.7550    0.0000 C   0  0
   32.6340   -7.5800    0.0000 C   0  0
   31.9200   -7.9930    0.0000 C   0  0
   31.2050   -7.5800    0.0000 C   0  0
   30.4910   -7.9930    0.0000 C   0  0
   29.7760   -7.5800    0.0000 C   0  0
   29.0620   -7.9930    0.0000 C   0  0
   28.3470   -7.5800    0.0000 C   0  0
   27.6330   -7.9930    0.0000 C   0  0
   26.9180   -7.5800    0.0000 C   0  0
   26.2040   -7.9930    0.0000 C   0  0
   26.2040   -8.8180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB08167

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14847

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   22.8340  -12.4360    0.0000 C   0  0
   22.8340  -13.2610    0.0000 C   0  0  1  0  0  0
   22.1200  -13.6740    0.0000 C   0  0
   23.5490  -12.0240    0.0000 O   0  0
   21.4050  -13.2610    0.0000 O   0  0
   23.5490  -13.6740    0.0000 O   0  0
   23.5490  -11.1990    0.0000 P   0  0
   22.7240  -11.1990    0.0000 O   0  0
   24.3740  -11.1990    0.0000 O   0  5
   23.5490  -10.3740    0.0000 O   0  0
   24.2630   -9.9610    0.0000 C   0  0
   24.2630   -9.1360    0.0000 C   0  0
   24.9780   -8.7240    0.0000 N   0  3
   25.3900   -9.4380    0.0000 C   0  0
   24.5650   -8.0090    0.0000 C   0  0
   25.6920   -8.3110    0.0000 C   0  0
   19.2620  -14.4990    0.0000 C   0  0
   18.5470  -14.9110    0.0000 C   0  0
   18.5470  -15.7360    0.0000 C   0  0
   17.8330  -16.1490    0.0000 C   0  0
   17.8330  -16.9740    0.0000 C   0  0
   17.1180  -17.3860    0.0000 C   0  0
   16.4040  -16.9740    0.0000 C   0  0
   16.4040  -16.1490    0.0000 C   0  0
   15.6900  -15.7360    0.0000 C   0  0
   15.6900  -14.9110    0.0000 C   0  0
   16.4040  -14.4990    0.0000 C   0  0
   16.4040  -13.6740    0.0000 C   0  0
   17.1180  -13.2610    0.0000 C   0  0
   17.8330  -13.6740    0.0000 C   0  0
   18.5470  -13.2610    0.0000 C   0  0
   19.2620  -13.6740    0.0000 C   0  0
   19.9760  -13.2610    0.0000 C   0  0
   20.6910  -13.6740    0.0000 C   0  0
   20.6910  -14.4990    0.0000 O   0  0
   36.4090  -13.6740    0.0000 C   0  0
   35.6950  -13.2610    0.0000 C   0  0
   34.9800  -13.6740    0.0000 C   0  0
   34.2660  -13.2610    0.0000 C   0  0
   33.5510  -13.6740    0.0000 C   0  0
   32.8370  -13.2610    0.0000 C   0  0
   32.1220  -13.6740    0.0000 C   0  0
   31.4080  -13.2610    0.0000 C   0  0
   30.6930  -13.6740    0.0000 C   0  0
   29.9790  -13.2610    0.0000 C   0  0
   29.2640  -13.6740    0.0000 C   0  0
   28.5500  -13.2610    0.0000 C   0  0
   27.8360  -13.6740    0.0000 C   0  0
   27.1210  -13.2610    0.0000 C   0  0
   26.4070  -13.6740    0.0000 C   0  0
   25.6920  -13.2610    0.0000 C   0  0
   24.9780  -13.6740    0.0000 C   0  0
   24.2630  -13.2610    0.0000 C   0  0
   24.2630  -12.4360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:0)

> <Source_Id>
HMDB08168

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14848

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.6220   -9.3470    0.0000 C   0  0
   25.6220   -8.5220    0.0000 C   0  0  1  0  0  0
   24.9080   -8.1090    0.0000 C   0  0
   24.9080   -9.7590    0.0000 O   0  0
   24.1930   -8.5220    0.0000 O   0  0
   26.3370   -8.1090    0.0000 O   0  0
   24.9080  -10.5840    0.0000 P   0  0
   24.0830  -10.5840    0.0000 O   0  0
   25.7330  -10.5840    0.0000 O   0  5
   24.9080  -11.4090    0.0000 O   0  0
   24.1930  -11.8220    0.0000 C   0  0
   24.1930  -12.6470    0.0000 C   0  0
   23.4790  -13.0590    0.0000 N   0  3
   23.0660  -12.3450    0.0000 C   0  0
   23.8910  -13.7740    0.0000 C   0  0
   22.7640  -13.4720    0.0000 C   0  0
   23.4790   -4.8090    0.0000 C   0  0
   22.7640   -4.3970    0.0000 C   0  0
   22.0500   -4.8090    0.0000 C   0  0
   21.3360   -4.3970    0.0000 C   0  0
   20.6210   -4.8090    0.0000 C   0  0
   19.9060   -4.3970    0.0000 C   0  0
   19.1920   -4.8090    0.0000 C   0  0
   19.1920   -5.6340    0.0000 C   0  0
   18.4780   -6.0470    0.0000 C   0  0
   18.4780   -6.8720    0.0000 C   0  0
   19.1920   -7.2840    0.0000 C   0  0
   19.1920   -8.1090    0.0000 C   0  0
   19.9060   -8.5220    0.0000 C   0  0
   20.6210   -8.1090    0.0000 C   0  0
   21.3360   -8.5220    0.0000 C   0  0
   22.0500   -8.1090    0.0000 C   0  0
   22.7640   -8.5220    0.0000 C   0  0
   23.4790   -8.1090    0.0000 C   0  0
   23.4790   -7.2840    0.0000 O   0  0
   38.4830   -6.8720    0.0000 C   0  0
   37.7680   -7.2840    0.0000 C   0  0
   37.0540   -6.8720    0.0000 C   0  0
   36.3390   -7.2840    0.0000 C   0  0
   35.6250   -6.8720    0.0000 C   0  0
   34.9100   -7.2840    0.0000 C   0  0
   34.9100   -8.1090    0.0000 C   0  0
   34.1960   -8.5220    0.0000 C   0  0
   33.4820   -8.1090    0.0000 C   0  0
   32.7670   -8.5220    0.0000 C   0  0
   32.0530   -8.1090    0.0000 C   0  0
   31.3380   -8.5220    0.0000 C   0  0
   30.6240   -8.1090    0.0000 C   0  0
   29.9090   -8.5220    0.0000 C   0  0
   29.1950   -8.1090    0.0000 C   0  0
   28.4800   -8.5220    0.0000 C   0  0
   27.7660   -8.1090    0.0000 C   0  0
   27.0510   -8.5220    0.0000 C   0  0
   27.0510   -9.3470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB08169

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14849

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.5770   -7.7850    0.0000 C   0  0
   25.5770   -6.9600    0.0000 C   0  0  1  0  0  0
   24.8630   -6.5470    0.0000 C   0  0
   24.8630   -8.1970    0.0000 O   0  0
   24.1480   -6.9600    0.0000 O   0  0
   26.2920   -6.5470    0.0000 O   0  0
   24.8630   -9.0220    0.0000 P   0  0
   24.0380   -9.0220    0.0000 O   0  0
   25.6880   -9.0220    0.0000 O   0  5
   24.8630   -9.8470    0.0000 O   0  0
   24.1480  -10.2600    0.0000 C   0  0
   24.1480  -11.0850    0.0000 C   0  0
   23.4340  -11.4970    0.0000 N   0  3
   23.0210  -10.7830    0.0000 C   0  0
   23.8460  -12.2120    0.0000 C   0  0
   22.7190  -11.9100    0.0000 C   0  0
   23.4340   -3.2470    0.0000 C   0  0
   22.7190   -2.8350    0.0000 C   0  0
   22.0050   -3.2470    0.0000 C   0  0
   21.2900   -2.8350    0.0000 C   0  0
   20.5760   -3.2470    0.0000 C   0  0
   19.8620   -2.8350    0.0000 C   0  0
   19.1470   -3.2470    0.0000 C   0  0
   19.1470   -4.0720    0.0000 C   0  0
   18.4330   -4.4850    0.0000 C   0  0
   18.4330   -5.3100    0.0000 C   0  0
   19.1470   -5.7220    0.0000 C   0  0
   19.1470   -6.5470    0.0000 C   0  0
   19.8620   -6.9600    0.0000 C   0  0
   20.5760   -6.5470    0.0000 C   0  0
   21.2900   -6.9600    0.0000 C   0  0
   22.0050   -6.5470    0.0000 C   0  0
   22.7190   -6.9600    0.0000 C   0  0
   23.4340   -6.5470    0.0000 C   0  0
   23.4340   -5.7220    0.0000 O   0  0
   38.4380   -5.3100    0.0000 C   0  0
   37.7230   -5.7220    0.0000 C   0  0
   37.0090   -5.3100    0.0000 C   0  0
   36.2940   -5.7220    0.0000 C   0  0
   35.5800   -5.3100    0.0000 C   0  0
   34.8650   -5.7220    0.0000 C   0  0
   34.1510   -5.3100    0.0000 C   0  0
   33.4360   -5.7220    0.0000 C   0  0
   33.4360   -6.5470    0.0000 C   0  0
   32.7220   -6.9600    0.0000 C   0  0
   32.0080   -6.5470    0.0000 C   0  0
   31.2930   -6.9600    0.0000 C   0  0
   30.5790   -6.5470    0.0000 C   0  0
   29.8640   -6.9600    0.0000 C   0  0
   29.1500   -6.5470    0.0000 C   0  0
   28.4350   -6.9600    0.0000 C   0  0
   27.7210   -6.5470    0.0000 C   0  0
   27.0060   -6.9600    0.0000 C   0  0
   27.0060   -7.7850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB08170

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14850

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.0630   -9.5480    0.0000 C   0  0
   26.0630   -8.7230    0.0000 C   0  0  1  0  0  0
   25.3480   -8.3100    0.0000 C   0  0
   25.3480   -9.9600    0.0000 O   0  0
   24.6340   -8.7230    0.0000 O   0  0
   26.7780   -8.3100    0.0000 O   0  0
   25.3480  -10.7850    0.0000 P   0  0
   24.5240  -10.7850    0.0000 O   0  0
   26.1740  -10.7850    0.0000 O   0  5
   25.3480  -11.6100    0.0000 O   0  0
   24.6340  -12.0230    0.0000 C   0  0
   24.6340  -12.8480    0.0000 C   0  0
   23.9200  -13.2600    0.0000 N   0  3
   23.5070  -12.5460    0.0000 C   0  0
   24.3320  -13.9740    0.0000 C   0  0
   23.2050  -13.6730    0.0000 C   0  0
   19.6330   -2.5350    0.0000 C   0  0
   19.6330   -3.3600    0.0000 C   0  0
   20.3470   -3.7730    0.0000 C   0  0
   20.3470   -4.5980    0.0000 C   0  0
   21.0620   -5.0100    0.0000 C   0  0
   21.0620   -5.8350    0.0000 C   0  0
   20.3470   -6.2480    0.0000 C   0  0
   19.6330   -5.8350    0.0000 C   0  0
   18.9180   -6.2480    0.0000 C   0  0
   18.9180   -7.0730    0.0000 C   0  0
   19.6330   -7.4850    0.0000 C   0  0
   19.6330   -8.3100    0.0000 C   0  0
   20.3470   -8.7230    0.0000 C   0  0
   21.0620   -8.3100    0.0000 C   0  0
   21.7760   -8.7230    0.0000 C   0  0
   22.4910   -8.3100    0.0000 C   0  0
   23.2050   -8.7230    0.0000 C   0  0
   23.9200   -8.3100    0.0000 C   0  0
   23.9200   -7.4850    0.0000 O   0  0
   31.0640   -5.8350    0.0000 C   0  0
   31.7790   -6.2480    0.0000 C   0  0
   32.4930   -5.8350    0.0000 C   0  0
   33.2080   -6.2480    0.0000 C   0  0
   33.9220   -5.8350    0.0000 C   0  0
   34.6370   -6.2480    0.0000 C   0  0
   34.6370   -7.0730    0.0000 C   0  0
   33.9220   -7.4850    0.0000 C   0  0
   33.9220   -8.3100    0.0000 C   0  0
   33.2080   -8.7230    0.0000 C   0  0
   32.4930   -8.3100    0.0000 C   0  0
   31.7790   -8.7230    0.0000 C   0  0
   31.0640   -8.3100    0.0000 C   0  0
   30.3500   -8.7230    0.0000 C   0  0
   29.6350   -8.3100    0.0000 C   0  0
   28.9210   -8.7230    0.0000 C   0  0
   28.2060   -8.3100    0.0000 C   0  0
   27.4920   -8.7230    0.0000 C   0  0
   27.4920   -9.5480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08171

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14851

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.3330  -10.1680    0.0000 C   0  0
   15.6190   -9.7560    0.0000 C   0  0  1  0  0  0
   14.9040  -10.1680    0.0000 C   0  0
   17.0480   -9.7560    0.0000 O   0  0
   14.1900   -9.7560    0.0000 O   0  0
   15.6190   -8.9310    0.0000 O   0  0
   17.7620  -10.1680    0.0000 P   0  0
   18.1750   -9.4540    0.0000 O   0  0
   17.3500  -10.8830    0.0000 O   0  5
   18.4770  -10.5810    0.0000 O   0  0
   19.1910  -10.1680    0.0000 C   0  0
   19.9060  -10.5810    0.0000 C   0  0
   20.6200  -10.1680    0.0000 N   0  3
   21.0320  -10.8830    0.0000 C   0  0
   21.3340   -9.7560    0.0000 C   0  0
   20.2080   -9.4540    0.0000 C   0  0
   12.0460  -10.9940    0.0000 C   0  0
   11.3320  -11.4060    0.0000 C   0  0
   11.3320  -12.2310    0.0000 C   0  0
   10.6170  -12.6440    0.0000 C   0  0
   10.6170  -13.4680    0.0000 C   0  0
    9.9030  -13.8810    0.0000 C   0  0
    9.1880  -13.4680    0.0000 C   0  0
    9.1880  -12.6440    0.0000 C   0  0
    8.4740  -12.2310    0.0000 C   0  0
    8.4740  -11.4060    0.0000 C   0  0
    9.1880  -10.9940    0.0000 C   0  0
    9.1880  -10.1680    0.0000 C   0  0
    9.9030   -9.7560    0.0000 C   0  0
   10.6170  -10.1680    0.0000 C   0  0
   11.3320   -9.7560    0.0000 C   0  0
   12.0460  -10.1680    0.0000 C   0  0
   12.7610   -9.7560    0.0000 C   0  0
   13.4750  -10.1680    0.0000 C   0  0
   13.4750  -10.9940    0.0000 O   0  0
   13.4750   -7.6940    0.0000 C   0  0
   12.7610   -7.2810    0.0000 C   0  0
   12.0460   -7.6940    0.0000 C   0  0
   11.3320   -7.2810    0.0000 C   0  0
   10.6170   -7.6940    0.0000 C   0  0
    9.9030   -7.2810    0.0000 C   0  0
    9.9030   -6.4560    0.0000 C   0  0
   10.6170   -6.0440    0.0000 C   0  0
   10.6170   -5.2180    0.0000 C   0  0
   11.3320   -4.8060    0.0000 C   0  0
   12.0460   -5.2180    0.0000 C   0  0
   12.7610   -4.8060    0.0000 C   0  0
   13.4750   -5.2180    0.0000 C   0  0
   13.4750   -6.0440    0.0000 C   0  0
   14.1900   -6.4560    0.0000 C   0  0
   14.1900   -7.2810    0.0000 C   0  0
   14.9040   -7.6940    0.0000 C   0  0
   14.9040   -8.5180    0.0000 C   0  0
   14.1900   -8.9310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08172

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14852

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   24.6460   -9.0280    0.0000 C   0  0
   24.6460   -8.2020    0.0000 C   0  0  1  0  0  0
   23.9320   -7.7900    0.0000 C   0  0
   23.9320   -9.4400    0.0000 O   0  0
   23.2170   -8.2020    0.0000 O   0  0
   25.3610   -7.7900    0.0000 O   0  0
   23.9320  -10.2650    0.0000 P   0  0
   23.1070  -10.2650    0.0000 O   0  0
   24.7570  -10.2650    0.0000 O   0  5
   23.9320  -11.0900    0.0000 O   0  0
   23.2170  -11.5020    0.0000 C   0  0
   23.2170  -12.3280    0.0000 C   0  0
   22.5030  -12.7400    0.0000 N   0  3
   22.0900  -12.0260    0.0000 C   0  0
   22.9160  -13.4540    0.0000 C   0  0
   21.7880  -13.1520    0.0000 C   0  0
   18.2160   -2.0150    0.0000 C   0  0
   18.2160   -2.8400    0.0000 C   0  0
   18.9310   -3.2520    0.0000 C   0  0
   18.9310   -4.0770    0.0000 C   0  0
   19.6450   -4.4900    0.0000 C   0  0
   19.6450   -5.3150    0.0000 C   0  0
   18.9310   -5.7280    0.0000 C   0  0
   18.2160   -5.3150    0.0000 C   0  0
   17.5020   -5.7280    0.0000 C   0  0
   17.5020   -6.5520    0.0000 C   0  0
   18.2160   -6.9650    0.0000 C   0  0
   18.2160   -7.7900    0.0000 C   0  0
   18.9310   -8.2020    0.0000 C   0  0
   19.6450   -7.7900    0.0000 C   0  0
   20.3600   -8.2020    0.0000 C   0  0
   21.0740   -7.7900    0.0000 C   0  0
   21.7880   -8.2020    0.0000 C   0  0
   22.5030   -7.7900    0.0000 C   0  0
   22.5030   -6.9650    0.0000 O   0  0
   30.3620   -4.0770    0.0000 C   0  0
   31.0770   -4.4900    0.0000 C   0  0
   31.7910   -4.0770    0.0000 C   0  0
   32.5050   -4.4900    0.0000 C   0  0
   32.5050   -5.3150    0.0000 C   0  0
   33.2200   -5.7280    0.0000 C   0  0
   33.2200   -6.5520    0.0000 C   0  0
   32.5050   -6.9650    0.0000 C   0  0
   32.5050   -7.7900    0.0000 C   0  0
   31.7910   -8.2020    0.0000 C   0  0
   31.0770   -7.7900    0.0000 C   0  0
   30.3620   -8.2020    0.0000 C   0  0
   29.6480   -7.7900    0.0000 C   0  0
   28.9330   -8.2020    0.0000 C   0  0
   28.2190   -7.7900    0.0000 C   0  0
   27.5040   -8.2020    0.0000 C   0  0
   26.7900   -7.7900    0.0000 C   0  0
   26.0750   -8.2020    0.0000 C   0  0
   26.0750   -9.0280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08173

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14853

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   18.2900  -10.6870    0.0000 C   0  0
   17.5760  -10.2740    0.0000 C   0  0  1  0  0  0
   16.8610  -10.6870    0.0000 C   0  0
   19.0040  -10.2740    0.0000 O   0  0
   16.1470  -10.2740    0.0000 O   0  0
   17.5760   -9.4490    0.0000 O   0  0
   19.7190  -10.6870    0.0000 P   0  0
   20.1310   -9.9720    0.0000 O   0  0
   19.3060  -11.4010    0.0000 O   0  5
   20.4330  -11.0990    0.0000 O   0  0
   21.1480  -10.6870    0.0000 C   0  0
   21.8620  -11.0990    0.0000 C   0  0
   22.5770  -10.6870    0.0000 N   0  3
   22.9890  -11.4010    0.0000 C   0  0
   23.2910  -10.2740    0.0000 C   0  0
   22.1640   -9.9720    0.0000 C   0  0
   14.0030  -11.5120    0.0000 C   0  0
   13.2890  -11.9240    0.0000 C   0  0
   13.2890  -12.7490    0.0000 C   0  0
   12.5740  -13.1620    0.0000 C   0  0
   12.5740  -13.9870    0.0000 C   0  0
   11.8600  -14.3990    0.0000 C   0  0
   11.1450  -13.9870    0.0000 C   0  0
   11.1450  -13.1620    0.0000 C   0  0
   10.4310  -12.7490    0.0000 C   0  0
   10.4310  -11.9240    0.0000 C   0  0
   11.1450  -11.5120    0.0000 C   0  0
   11.1450  -10.6870    0.0000 C   0  0
   11.8600  -10.2740    0.0000 C   0  0
   12.5740  -10.6870    0.0000 C   0  0
   13.2890  -10.2740    0.0000 C   0  0
   14.0030  -10.6870    0.0000 C   0  0
   14.7180  -10.2740    0.0000 C   0  0
   15.4320  -10.6870    0.0000 C   0  0
   15.4320  -11.5120    0.0000 O   0  0
   14.7180   -9.4490    0.0000 C   0  0
   14.0030   -9.0370    0.0000 C   0  0
   13.2890   -9.4490    0.0000 C   0  0
   12.5740   -9.0370    0.0000 C   0  0
   12.5740   -8.2120    0.0000 C   0  0
   11.8600   -7.7990    0.0000 C   0  0
   11.8600   -6.9740    0.0000 C   0  0
   12.5740   -6.5620    0.0000 C   0  0
   12.5740   -5.7370    0.0000 C   0  0
   13.2890   -5.3240    0.0000 C   0  0
   14.0030   -5.7370    0.0000 C   0  0
   14.7180   -5.3240    0.0000 C   0  0
   15.4320   -5.7370    0.0000 C   0  0
   15.4320   -6.5620    0.0000 C   0  0
   16.1470   -6.9740    0.0000 C   0  0
   16.1470   -7.7990    0.0000 C   0  0
   16.8610   -8.2120    0.0000 C   0  0
   16.8610   -9.0370    0.0000 C   0  0
   16.1470   -9.4490    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08174

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14854

> <Molecular_Formula>
C44H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.515206

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   26.0980  -13.0170    0.0000 C   0  0
   26.0980  -13.8420    0.0000 C   0  0  1  0  0  0
   25.3830  -14.2540    0.0000 C   0  0
   26.8120  -12.6040    0.0000 O   0  0
   24.6690  -13.8420    0.0000 O   0  0
   26.8120  -14.2540    0.0000 O   0  0
   26.8120  -11.7790    0.0000 P   0  0
   25.9870  -11.7790    0.0000 O   0  0
   27.6370  -11.7790    0.0000 O   0  5
   26.8120  -10.9540    0.0000 O   0  0
   27.5260  -10.5420    0.0000 C   0  0
   27.5260   -9.7170    0.0000 C   0  0
   28.2410   -9.3040    0.0000 N   0  3
   28.6540  -10.0190    0.0000 C   0  0
   27.8280   -8.5900    0.0000 C   0  0
   28.9560   -8.8920    0.0000 C   0  0
   22.5250  -15.0790    0.0000 C   0  0
   21.8110  -15.4920    0.0000 C   0  0
   21.8110  -16.3170    0.0000 C   0  0
   21.0960  -16.7290    0.0000 C   0  0
   21.0960  -17.5540    0.0000 C   0  0
   20.3820  -17.9670    0.0000 C   0  0
   19.6670  -17.5540    0.0000 C   0  0
   19.6670  -16.7290    0.0000 C   0  0
   18.9530  -16.3170    0.0000 C   0  0
   18.9530  -15.4920    0.0000 C   0  0
   19.6670  -15.0790    0.0000 C   0  0
   19.6670  -14.2540    0.0000 C   0  0
   20.3820  -13.8420    0.0000 C   0  0
   21.0960  -14.2540    0.0000 C   0  0
   21.8110  -13.8420    0.0000 C   0  0
   22.5250  -14.2540    0.0000 C   0  0
   23.2400  -13.8420    0.0000 C   0  0
   23.9540  -14.2540    0.0000 C   0  0
   23.9540  -15.0790    0.0000 O   0  0
   41.1020  -14.2540    0.0000 C   0  0
   40.3870  -13.8420    0.0000 C   0  0
   39.6720  -14.2540    0.0000 C   0  0
   38.9580  -13.8420    0.0000 C   0  0
   38.2440  -14.2540    0.0000 C   0  0
   37.5290  -13.8420    0.0000 C   0  0
   36.8150  -14.2540    0.0000 C   0  0
   36.1000  -13.8420    0.0000 C   0  0
   35.3860  -14.2540    0.0000 C   0  0
   34.6710  -13.8420    0.0000 C   0  0
   33.9570  -14.2540    0.0000 C   0  0
   33.2420  -13.8420    0.0000 C   0  0
   32.5280  -14.2540    0.0000 C   0  0
   31.8130  -13.8420    0.0000 C   0  0
   31.0990  -14.2540    0.0000 C   0  0
   30.3840  -13.8420    0.0000 C   0  0
   29.6700  -14.2540    0.0000 C   0  0
   28.9560  -13.8420    0.0000 C   0  0
   28.2410  -14.2540    0.0000 C   0  0
   27.5260  -13.8420    0.0000 C   0  0
   27.5260  -13.0170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:0)

> <Source_Id>
HMDB08175

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14855

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   25.5130   -7.9320    0.0000 C   0  0
   25.5130   -7.1070    0.0000 C   0  0  1  0  0  0
   24.7990   -6.6950    0.0000 C   0  0
   24.7990   -8.3450    0.0000 O   0  0
   24.0840   -7.1070    0.0000 O   0  0
   26.2280   -6.6950    0.0000 O   0  0
   24.7990   -9.1700    0.0000 P   0  0
   23.9740   -9.1700    0.0000 O   0  0
   25.6240   -9.1700    0.0000 O   0  5
   24.7990   -9.9950    0.0000 O   0  0
   24.0840  -10.4070    0.0000 C   0  0
   24.0840  -11.2320    0.0000 C   0  0
   23.3700  -11.6450    0.0000 N   0  3
   22.9570  -10.9300    0.0000 C   0  0
   23.7820  -12.3590    0.0000 C   0  0
   22.6550  -12.0570    0.0000 C   0  0
   23.3700   -3.3950    0.0000 C   0  0
   22.6550   -2.9820    0.0000 C   0  0
   21.9410   -3.3950    0.0000 C   0  0
   21.2260   -2.9820    0.0000 C   0  0
   20.5120   -3.3950    0.0000 C   0  0
   19.7970   -2.9820    0.0000 C   0  0
   19.0830   -3.3950    0.0000 C   0  0
   19.0830   -4.2200    0.0000 C   0  0
   18.3680   -4.6320    0.0000 C   0  0
   18.3680   -5.4570    0.0000 C   0  0
   19.0830   -5.8700    0.0000 C   0  0
   19.0830   -6.6950    0.0000 C   0  0
   19.7970   -7.1070    0.0000 C   0  0
   20.5120   -6.6950    0.0000 C   0  0
   21.2260   -7.1070    0.0000 C   0  0
   21.9410   -6.6950    0.0000 C   0  0
   22.6550   -7.1070    0.0000 C   0  0
   23.3700   -6.6950    0.0000 C   0  0
   23.3700   -5.8700    0.0000 O   0  0
   39.8020   -5.4570    0.0000 C   0  0
   39.0880   -5.8700    0.0000 C   0  0
   38.3740   -5.4570    0.0000 C   0  0
   37.6590   -5.8700    0.0000 C   0  0
   36.9450   -5.4570    0.0000 C   0  0
   36.2300   -5.8700    0.0000 C   0  0
   35.5160   -5.4570    0.0000 C   0  0
   34.8010   -5.8700    0.0000 C   0  0
   34.8010   -6.6950    0.0000 C   0  0
   34.0870   -7.1070    0.0000 C   0  0
   33.3720   -6.6950    0.0000 C   0  0
   32.6580   -7.1070    0.0000 C   0  0
   31.9430   -6.6950    0.0000 C   0  0
   31.2290   -7.1070    0.0000 C   0  0
   30.5140   -6.6950    0.0000 C   0  0
   29.8000   -7.1070    0.0000 C   0  0
   29.0850   -6.6950    0.0000 C   0  0
   28.3710   -7.1070    0.0000 C   0  0
   27.6560   -6.6950    0.0000 C   0  0
   26.9420   -7.1070    0.0000 C   0  0
   26.9420   -7.9320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB08176

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14856

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   25.7770   -8.2240    0.0000 C   0  0
   25.7770   -7.3980    0.0000 C   0  0  1  0  0  0
   25.0630   -6.9860    0.0000 C   0  0
   25.0630   -8.6360    0.0000 O   0  0
   24.3480   -7.3980    0.0000 O   0  0
   26.4920   -6.9860    0.0000 O   0  0
   25.0630   -9.4610    0.0000 P   0  0
   24.2380   -9.4610    0.0000 O   0  0
   25.8880   -9.4610    0.0000 O   0  5
   25.0630  -10.2860    0.0000 O   0  0
   24.3480  -10.6980    0.0000 C   0  0
   24.3480  -11.5240    0.0000 C   0  0
   23.6340  -11.9360    0.0000 N   0  3
   23.2210  -11.2220    0.0000 C   0  0
   24.0460  -12.6500    0.0000 C   0  0
   22.9190  -12.3480    0.0000 C   0  0
   19.3470   -1.2110    0.0000 C   0  0
   19.3470   -2.0360    0.0000 C   0  0
   20.0610   -2.4480    0.0000 C   0  0
   20.0610   -3.2740    0.0000 C   0  0
   20.7760   -3.6860    0.0000 C   0  0
   20.7760   -4.5110    0.0000 C   0  0
   20.0610   -4.9240    0.0000 C   0  0
   19.3470   -4.5110    0.0000 C   0  0
   18.6320   -4.9240    0.0000 C   0  0
   18.6320   -5.7480    0.0000 C   0  0
   19.3470   -6.1610    0.0000 C   0  0
   19.3470   -6.9860    0.0000 C   0  0
   20.0610   -7.3980    0.0000 C   0  0
   20.7760   -6.9860    0.0000 C   0  0
   21.4900   -7.3980    0.0000 C   0  0
   22.2050   -6.9860    0.0000 C   0  0
   22.9190   -7.3980    0.0000 C   0  0
   23.6340   -6.9860    0.0000 C   0  0
   23.6340   -6.1610    0.0000 O   0  0
   32.2070   -4.5110    0.0000 C   0  0
   32.9220   -4.9240    0.0000 C   0  0
   33.6360   -4.5110    0.0000 C   0  0
   34.3510   -4.9240    0.0000 C   0  0
   35.0650   -4.5110    0.0000 C   0  0
   35.7800   -4.9240    0.0000 C   0  0
   35.7800   -5.7480    0.0000 C   0  0
   35.0650   -6.1610    0.0000 C   0  0
   35.0650   -6.9860    0.0000 C   0  0
   34.3510   -7.3980    0.0000 C   0  0
   33.6360   -6.9860    0.0000 C   0  0
   32.9220   -7.3980    0.0000 C   0  0
   32.2070   -6.9860    0.0000 C   0  0
   31.4930   -7.3980    0.0000 C   0  0
   30.7780   -6.9860    0.0000 C   0  0
   30.0640   -7.3980    0.0000 C   0  0
   29.3500   -6.9860    0.0000 C   0  0
   28.6350   -7.3980    0.0000 C   0  0
   27.9210   -6.9860    0.0000 C   0  0
   27.2060   -7.3980    0.0000 C   0  0
   27.2060   -8.2240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08177

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14857

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.8590  -10.2860    0.0000 C   0  0
   17.1440   -9.8730    0.0000 C   0  0  1  0  0  0
   16.4300  -10.2860    0.0000 C   0  0
   18.5730   -9.8730    0.0000 O   0  0
   15.7150   -9.8730    0.0000 O   0  0
   17.1440   -9.0480    0.0000 O   0  0
   19.2880  -10.2860    0.0000 P   0  0
   19.7000   -9.5710    0.0000 O   0  0
   18.8750  -11.0000    0.0000 O   0  5
   20.0020  -10.6980    0.0000 O   0  0
   20.7160  -10.2860    0.0000 C   0  0
   21.4310  -10.6980    0.0000 C   0  0
   22.1450  -10.2860    0.0000 N   0  3
   22.5580  -11.0000    0.0000 C   0  0
   22.8600   -9.8730    0.0000 C   0  0
   21.7330   -9.5710    0.0000 C   0  0
   13.5720  -11.1110    0.0000 C   0  0
   12.8570  -11.5230    0.0000 C   0  0
   12.8570  -12.3480    0.0000 C   0  0
   12.1430  -12.7610    0.0000 C   0  0
   12.1430  -13.5860    0.0000 C   0  0
   11.4280  -13.9980    0.0000 C   0  0
   10.7140  -13.5860    0.0000 C   0  0
   10.7140  -12.7610    0.0000 C   0  0
    9.9990  -12.3480    0.0000 C   0  0
    9.9990  -11.5230    0.0000 C   0  0
   10.7140  -11.1110    0.0000 C   0  0
   10.7140  -10.2860    0.0000 C   0  0
   11.4280   -9.8730    0.0000 C   0  0
   12.1430  -10.2860    0.0000 C   0  0
   12.8570   -9.8730    0.0000 C   0  0
   13.5720  -10.2860    0.0000 C   0  0
   14.2860   -9.8730    0.0000 C   0  0
   15.0010  -10.2860    0.0000 C   0  0
   15.0010  -11.1110    0.0000 O   0  0
   10.7140   -5.3360    0.0000 C   0  0
   11.4280   -4.9230    0.0000 C   0  0
   12.1430   -5.3360    0.0000 C   0  0
   12.8570   -4.9230    0.0000 C   0  0
   13.5720   -5.3360    0.0000 C   0  0
   14.2860   -4.9230    0.0000 C   0  0
   15.0010   -5.3360    0.0000 C   0  0
   15.7150   -4.9230    0.0000 C   0  0
   15.7150   -4.0980    0.0000 C   0  0
   16.4300   -3.6860    0.0000 C   0  0
   17.1440   -4.0980    0.0000 C   0  0
   17.8590   -3.6860    0.0000 C   0  0
   18.5730   -4.0980    0.0000 C   0  0
   18.5730   -4.9230    0.0000 C   0  0
   19.2880   -5.3360    0.0000 C   0  0
   19.2880   -6.1610    0.0000 C   0  0
   18.5730   -6.5730    0.0000 C   0  0
   18.5730   -7.3980    0.0000 C   0  0
   17.8590   -7.8110    0.0000 C   0  0
   17.8590   -8.6360    0.0000 C   0  0
   18.5730   -9.0480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08178

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14858

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.9060  -10.1550    0.0000 C   0  0
   23.9060  -10.9800    0.0000 C   0  0  1  0  0  0
   23.1910  -11.3930    0.0000 C   0  0
   24.6200   -9.7430    0.0000 O   0  0
   22.4770  -10.9800    0.0000 O   0  0
   24.6200  -11.3930    0.0000 O   0  0
   24.6200   -8.9180    0.0000 P   0  0
   23.7950   -8.9180    0.0000 O   0  0
   25.4450   -8.9180    0.0000 O   0  5
   24.6200   -8.0930    0.0000 O   0  0
   25.3350   -7.6800    0.0000 C   0  0
   25.3350   -6.8550    0.0000 C   0  0
   26.0490   -6.4430    0.0000 N   0  3
   26.4620   -7.1570    0.0000 C   0  0
   25.6370   -5.7280    0.0000 C   0  0
   26.7640   -6.0300    0.0000 C   0  0
   20.3340  -12.2180    0.0000 C   0  0
   19.6190  -12.6300    0.0000 C   0  0
   19.6190  -13.4550    0.0000 C   0  0
   18.9040  -13.8680    0.0000 C   0  0
   18.9040  -14.6930    0.0000 C   0  0
   18.1900  -15.1050    0.0000 C   0  0
   17.4760  -14.6930    0.0000 C   0  0
   17.4760  -13.8680    0.0000 C   0  0
   16.7610  -13.4550    0.0000 C   0  0
   16.7610  -12.6300    0.0000 C   0  0
   17.4760  -12.2180    0.0000 C   0  0
   17.4760  -11.3930    0.0000 C   0  0
   18.1900  -10.9800    0.0000 C   0  0
   18.9040  -11.3930    0.0000 C   0  0
   19.6190  -10.9800    0.0000 C   0  0
   20.3340  -11.3930    0.0000 C   0  0
   21.0480  -10.9800    0.0000 C   0  0
   21.7620  -11.3930    0.0000 C   0  0
   21.7620  -12.2180    0.0000 O   0  0
   28.1930  -10.1550    0.0000 C   0  0
   28.9070   -9.7430    0.0000 C   0  0
   28.9070   -8.9180    0.0000 C   0  0
   29.6220   -8.5050    0.0000 C   0  0
   29.6220   -7.6800    0.0000 C   0  0
   30.3360   -7.2680    0.0000 C   0  0
   31.0500   -7.6800    0.0000 C   0  0
   31.0500   -8.5050    0.0000 C   0  0
   31.7650   -8.9180    0.0000 C   0  0
   31.7650   -9.7430    0.0000 C   0  0
   31.0500  -10.1550    0.0000 C   0  0
   31.0500  -10.9800    0.0000 C   0  0
   30.3360  -11.3930    0.0000 C   0  0
   29.6220  -10.9800    0.0000 C   0  0
   28.9070  -11.3930    0.0000 C   0  0
   28.1930  -10.9800    0.0000 C   0  0
   27.4780  -11.3930    0.0000 C   0  0
   26.7640  -10.9800    0.0000 C   0  0
   26.0490  -11.3930    0.0000 C   0  0
   25.3350  -10.9800    0.0000 C   0  0
   25.3350  -10.1550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08179

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14859

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   16.7940   -8.9370    0.0000 C   0  0
   16.0790   -8.5250    0.0000 C   0  0  1  0  0  0
   15.3650   -8.9370    0.0000 C   0  0
   17.5080   -8.5250    0.0000 O   0  0
   14.6500   -8.5250    0.0000 O   0  0
   16.0790   -7.7000    0.0000 O   0  0
   18.2230   -8.9370    0.0000 P   0  0
   18.6350   -8.2230    0.0000 O   0  0
   17.8100   -9.6520    0.0000 O   0  5
   18.9370   -9.3500    0.0000 O   0  0
   19.6520   -8.9370    0.0000 C   0  0
   20.3660   -9.3500    0.0000 C   0  0
   21.0810   -8.9370    0.0000 N   0  3
   21.4930   -9.6520    0.0000 C   0  0
   21.7950   -8.5250    0.0000 C   0  0
   20.6680   -8.2230    0.0000 C   0  0
   11.0780   -9.7620    0.0000 C   0  0
   10.3640  -10.1750    0.0000 C   0  0
   10.3640  -11.0000    0.0000 C   0  0
    9.6490  -11.4120    0.0000 C   0  0
    9.6490  -12.2370    0.0000 C   0  0
    8.9350  -12.6500    0.0000 C   0  0
    8.2200  -12.2370    0.0000 C   0  0
    8.2200  -11.4120    0.0000 C   0  0
    7.5060  -11.0000    0.0000 C   0  0
    7.5060  -10.1750    0.0000 C   0  0
    8.2200   -9.7620    0.0000 C   0  0
    8.2200   -8.9370    0.0000 C   0  0
    8.9350   -8.5250    0.0000 C   0  0
    9.6490   -8.9370    0.0000 C   0  0
   10.3640   -8.5250    0.0000 C   0  0
   11.0780   -8.9370    0.0000 C   0  0
   11.7920   -8.5250    0.0000 C   0  0
   12.5070   -8.9370    0.0000 C   0  0
   13.2210   -8.5250    0.0000 C   0  0
   13.9360   -8.9370    0.0000 C   0  0
   13.9360   -9.7620    0.0000 O   0  0
   16.7940   -3.9870    0.0000 C   0  0
   16.7940   -4.8120    0.0000 C   0  0
   16.0790   -5.2250    0.0000 C   0  0
   15.3650   -4.8120    0.0000 C   0  0
   14.6500   -5.2250    0.0000 C   0  0
   13.9360   -4.8120    0.0000 C   0  0
   13.9360   -3.9870    0.0000 C   0  0
   14.6500   -3.5750    0.0000 C   0  0
   14.6500   -2.7500    0.0000 C   0  0
   15.3650   -2.3370    0.0000 C   0  0
   16.0790   -2.7500    0.0000 C   0  0
   16.7940   -2.3370    0.0000 C   0  0
   17.5080   -2.7500    0.0000 C   0  0
   17.5080   -3.5750    0.0000 C   0  0
   18.2230   -3.9870    0.0000 C   0  0
   18.2230   -4.8120    0.0000 C   0  0
   17.5080   -5.2250    0.0000 C   0  0
   17.5080   -6.0500    0.0000 C   0  0
   16.7940   -6.4620    0.0000 C   0  0
   16.7940   -7.2870    0.0000 C   0  0
   17.5080   -7.7000    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
PC(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08180
HMDB08410

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14860

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   24.8580  -10.7520    0.0000 C   0  0
   24.8580  -11.5770    0.0000 C   0  0  1  0  0  0
   24.1440  -11.9900    0.0000 C   0  0
   25.5720  -10.3400    0.0000 O   0  0
   23.4290  -11.5770    0.0000 O   0  0
   25.5720  -11.9900    0.0000 O   0  0
   25.5720   -9.5150    0.0000 P   0  0
   24.7480   -9.5150    0.0000 O   0  0
   26.3980   -9.5150    0.0000 O   0  5
   25.5720   -8.6900    0.0000 O   0  0
   26.2870   -8.2770    0.0000 C   0  0
   26.2870   -7.4520    0.0000 C   0  0
   27.0010   -7.0400    0.0000 N   0  3
   27.4140   -7.7540    0.0000 C   0  0
   26.5890   -6.3250    0.0000 C   0  0
   27.7160   -6.6270    0.0000 C   0  0
   21.2860  -12.8150    0.0000 C   0  0
   20.5710  -13.2270    0.0000 C   0  0
   20.5710  -14.0520    0.0000 C   0  0
   19.8570  -14.4650    0.0000 C   0  0
   19.8570  -15.2900    0.0000 C   0  0
   19.1420  -15.7020    0.0000 C   0  0
   18.4280  -15.2900    0.0000 C   0  0
   18.4280  -14.4650    0.0000 C   0  0
   17.7130  -14.0520    0.0000 C   0  0
   17.7130  -13.2270    0.0000 C   0  0
   18.4280  -12.8150    0.0000 C   0  0
   18.4280  -11.9900    0.0000 C   0  0
   19.1420  -11.5770    0.0000 C   0  0
   19.8570  -11.9900    0.0000 C   0  0
   20.5710  -11.5770    0.0000 C   0  0
   21.2860  -11.9900    0.0000 C   0  0
   22.0000  -11.5770    0.0000 C   0  0
   22.7150  -11.9900    0.0000 C   0  0
   22.7150  -12.8150    0.0000 O   0  0
   28.4300   -9.5150    0.0000 C   0  0
   29.1450   -9.1020    0.0000 C   0  0
   29.1450   -8.2770    0.0000 C   0  0
   29.8590   -7.8650    0.0000 C   0  0
   30.5740   -8.2770    0.0000 C   0  0
   31.2880   -7.8650    0.0000 C   0  0
   32.0030   -8.2770    0.0000 C   0  0
   32.0030   -9.1020    0.0000 C   0  0
   32.7170   -9.5150    0.0000 C   0  0
   32.7170  -10.3400    0.0000 C   0  0
   32.0030  -10.7520    0.0000 C   0  0
   32.0030  -11.5770    0.0000 C   0  0
   31.2880  -11.9900    0.0000 C   0  0
   30.5740  -11.5770    0.0000 C   0  0
   29.8590  -11.9900    0.0000 C   0  0
   29.1450  -11.5770    0.0000 C   0  0
   28.4300  -11.9900    0.0000 C   0  0
   27.7160  -11.5770    0.0000 C   0  0
   27.0010  -11.9900    0.0000 C   0  0
   26.2870  -11.5770    0.0000 C   0  0
   26.2870  -10.7520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08181

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14861

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.2380   -9.2520    0.0000 C   0  0
   17.5240   -8.8400    0.0000 C   0  0  1  0  0  0
   16.8100   -9.2520    0.0000 C   0  0
   18.9530   -8.8400    0.0000 O   0  0
   16.0950   -8.8400    0.0000 O   0  0
   17.5240   -8.0150    0.0000 O   0  0
   19.6680   -9.2520    0.0000 P   0  0
   20.0800   -8.5380    0.0000 O   0  0
   19.2550   -9.9670    0.0000 O   0  5
   20.3820   -9.6650    0.0000 O   0  0
   21.0960   -9.2520    0.0000 C   0  0
   21.8110   -9.6650    0.0000 C   0  0
   22.5250   -9.2520    0.0000 N   0  3
   22.9380   -9.9670    0.0000 C   0  0
   23.2400   -8.8400    0.0000 C   0  0
   22.1130   -8.5380    0.0000 C   0  0
   13.9520  -10.0770    0.0000 C   0  0
   13.2370  -10.4900    0.0000 C   0  0
   13.2370  -11.3150    0.0000 C   0  0
   12.5230  -11.7270    0.0000 C   0  0
   12.5230  -12.5520    0.0000 C   0  0
   11.8080  -12.9650    0.0000 C   0  0
   11.0940  -12.5520    0.0000 C   0  0
   11.0940  -11.7270    0.0000 C   0  0
   10.3790  -11.3150    0.0000 C   0  0
   10.3790  -10.4900    0.0000 C   0  0
   11.0940  -10.0770    0.0000 C   0  0
   11.0940   -9.2520    0.0000 C   0  0
   11.8080   -8.8400    0.0000 C   0  0
   12.5230   -9.2520    0.0000 C   0  0
   13.2370   -8.8400    0.0000 C   0  0
   13.9520   -9.2520    0.0000 C   0  0
   14.6660   -8.8400    0.0000 C   0  0
   15.3810   -9.2520    0.0000 C   0  0
   15.3810  -10.0770    0.0000 O   0  0
   17.5240   -5.5400    0.0000 C   0  0
   17.5240   -6.3650    0.0000 C   0  0
   16.8100   -6.7770    0.0000 C   0  0
   16.0950   -6.3650    0.0000 C   0  0
   16.0950   -5.5400    0.0000 C   0  0
   15.3810   -5.1270    0.0000 C   0  0
   15.3810   -4.3020    0.0000 C   0  0
   16.0950   -3.8900    0.0000 C   0  0
   16.0950   -3.0650    0.0000 C   0  0
   16.8100   -2.6520    0.0000 C   0  0
   17.5240   -3.0650    0.0000 C   0  0
   18.2380   -2.6520    0.0000 C   0  0
   18.9530   -3.0650    0.0000 C   0  0
   18.9530   -3.8900    0.0000 C   0  0
   19.6680   -4.3020    0.0000 C   0  0
   19.6680   -5.1270    0.0000 C   0  0
   18.9530   -5.5400    0.0000 C   0  0
   18.9530   -6.3650    0.0000 C   0  0
   18.2380   -6.7770    0.0000 C   0  0
   18.2380   -7.6020    0.0000 C   0  0
   18.9530   -8.0150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08182

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14862

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   25.5760  -12.0690    0.0000 C   0  0
   25.5760  -12.8940    0.0000 C   0  0  1  0  0  0
   24.8610  -13.3060    0.0000 C   0  0
   26.2900  -11.6560    0.0000 O   0  0
   24.1470  -12.8940    0.0000 O   0  0
   26.2900  -13.3060    0.0000 O   0  0
   26.2900  -10.8310    0.0000 P   0  0
   25.4650  -10.8310    0.0000 O   0  0
   27.1150  -10.8310    0.0000 O   0  5
   26.2900  -10.0060    0.0000 O   0  0
   27.0050   -9.5940    0.0000 C   0  0
   27.0050   -8.7690    0.0000 C   0  0
   27.7190   -8.3560    0.0000 N   0  3
   28.1320   -9.0710    0.0000 C   0  0
   27.3070   -7.6420    0.0000 C   0  0
   28.4340   -7.9440    0.0000 C   0  0
   22.0030  -14.1310    0.0000 C   0  0
   21.2890  -14.5440    0.0000 C   0  0
   21.2890  -15.3690    0.0000 C   0  0
   20.5740  -15.7810    0.0000 C   0  0
   20.5740  -16.6060    0.0000 C   0  0
   19.8600  -17.0190    0.0000 C   0  0
   19.1460  -16.6060    0.0000 C   0  0
   19.1460  -15.7810    0.0000 C   0  0
   18.4310  -15.3690    0.0000 C   0  0
   18.4310  -14.5440    0.0000 C   0  0
   19.1460  -14.1310    0.0000 C   0  0
   19.1460  -13.3060    0.0000 C   0  0
   19.8600  -12.8940    0.0000 C   0  0
   20.5740  -13.3060    0.0000 C   0  0
   21.2890  -12.8940    0.0000 C   0  0
   22.0030  -13.3060    0.0000 C   0  0
   22.7180  -12.8940    0.0000 C   0  0
   23.4320  -13.3060    0.0000 C   0  0
   23.4320  -14.1310    0.0000 O   0  0
   42.0080  -13.3060    0.0000 C   0  0
   41.2940  -12.8940    0.0000 C   0  0
   40.5800  -13.3060    0.0000 C   0  0
   39.8650  -12.8940    0.0000 C   0  0
   39.1510  -13.3060    0.0000 C   0  0
   38.4360  -12.8940    0.0000 C   0  0
   37.7220  -13.3060    0.0000 C   0  0
   37.0070  -12.8940    0.0000 C   0  0
   36.2930  -13.3060    0.0000 C   0  0
   35.5780  -12.8940    0.0000 C   0  0
   34.8640  -13.3060    0.0000 C   0  0
   34.1490  -12.8940    0.0000 C   0  0
   33.4350  -13.3060    0.0000 C   0  0
   32.7200  -12.8940    0.0000 C   0  0
   32.0060  -13.3060    0.0000 C   0  0
   31.2920  -12.8940    0.0000 C   0  0
   30.5770  -13.3060    0.0000 C   0  0
   29.8620  -12.8940    0.0000 C   0  0
   29.1480  -13.3060    0.0000 C   0  0
   28.4340  -12.8940    0.0000 C   0  0
   27.7190  -13.3060    0.0000 C   0  0
   27.0050  -12.8940    0.0000 C   0  0
   27.0050  -12.0690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:0)

> <Source_Id>
HMDB08183

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14863

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.3790   -9.8820    0.0000 C   0  0
   27.3790   -9.0570    0.0000 C   0  0  1  0  0  0
   26.6640   -8.6450    0.0000 C   0  0
   26.6640  -10.2950    0.0000 O   0  0
   25.9500   -9.0570    0.0000 O   0  0
   28.0930   -8.6450    0.0000 O   0  0
   26.6640  -11.1200    0.0000 P   0  0
   25.8390  -11.1200    0.0000 O   0  0
   27.4890  -11.1200    0.0000 O   0  5
   26.6640  -11.9450    0.0000 O   0  0
   25.9500  -12.3570    0.0000 C   0  0
   25.9500  -13.1820    0.0000 C   0  0
   25.2350  -13.5950    0.0000 N   0  3
   24.8230  -12.8800    0.0000 C   0  0
   25.6480  -14.3090    0.0000 C   0  0
   24.5210  -14.0070    0.0000 C   0  0
   25.2350   -5.3450    0.0000 C   0  0
   24.5210   -4.9320    0.0000 C   0  0
   23.8060   -5.3450    0.0000 C   0  0
   23.0920   -4.9320    0.0000 C   0  0
   22.3770   -5.3450    0.0000 C   0  0
   21.6630   -4.9320    0.0000 C   0  0
   20.9480   -5.3450    0.0000 C   0  0
   20.9480   -6.1700    0.0000 C   0  0
   20.2340   -6.5820    0.0000 C   0  0
   20.2340   -7.4070    0.0000 C   0  0
   20.9480   -7.8200    0.0000 C   0  0
   20.9480   -8.6450    0.0000 C   0  0
   21.6630   -9.0570    0.0000 C   0  0
   22.3770   -8.6450    0.0000 C   0  0
   23.0920   -9.0570    0.0000 C   0  0
   23.8060   -8.6450    0.0000 C   0  0
   24.5210   -9.0570    0.0000 C   0  0
   25.2350   -8.6450    0.0000 C   0  0
   25.2350   -7.8200    0.0000 O   0  0
   43.0970   -7.4070    0.0000 C   0  0
   42.3830   -7.8200    0.0000 C   0  0
   41.6680   -7.4070    0.0000 C   0  0
   40.9540   -7.8200    0.0000 C   0  0
   40.2390   -7.4070    0.0000 C   0  0
   39.5250   -7.8200    0.0000 C   0  0
   38.8100   -7.4070    0.0000 C   0  0
   38.0960   -7.8200    0.0000 C   0  0
   38.0960   -8.6450    0.0000 C   0  0
   37.3810   -9.0570    0.0000 C   0  0
   36.6670   -8.6450    0.0000 C   0  0
   35.9520   -9.0570    0.0000 C   0  0
   35.2380   -8.6450    0.0000 C   0  0
   34.5230   -9.0570    0.0000 C   0  0
   33.8090   -8.6450    0.0000 C   0  0
   33.0940   -9.0570    0.0000 C   0  0
   32.3800   -8.6450    0.0000 C   0  0
   31.6660   -9.0570    0.0000 C   0  0
   30.9510   -8.6450    0.0000 C   0  0
   30.2370   -9.0570    0.0000 C   0  0
   29.5220   -8.6450    0.0000 C   0  0
   28.8080   -9.0570    0.0000 C   0  0
   28.8080   -9.8820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:1(13Z))

> <Source_Id>
HMDB08184

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14864

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   24.8030   -8.6650    0.0000 C   0  0
   24.8030   -7.8400    0.0000 C   0  0  1  0  0  0
   24.0890   -7.4280    0.0000 C   0  0
   24.0890   -9.0780    0.0000 O   0  0
   23.3740   -7.8400    0.0000 O   0  0
   25.5180   -7.4280    0.0000 O   0  0
   24.0890   -9.9020    0.0000 P   0  0
   23.2640   -9.9020    0.0000 O   0  0
   24.9140   -9.9020    0.0000 O   0  5
   24.0890  -10.7280    0.0000 O   0  0
   23.3740  -11.1400    0.0000 C   0  0
   23.3740  -11.9650    0.0000 C   0  0
   22.6600  -12.3780    0.0000 N   0  3
   22.2470  -11.6630    0.0000 C   0  0
   23.0720  -13.0920    0.0000 C   0  0
   21.9450  -12.7900    0.0000 C   0  0
   18.3730   -1.6520    0.0000 C   0  0
   18.3730   -2.4780    0.0000 C   0  0
   19.0880   -2.8900    0.0000 C   0  0
   19.0880   -3.7150    0.0000 C   0  0
   19.8020   -4.1280    0.0000 C   0  0
   19.8020   -4.9520    0.0000 C   0  0
   19.0880   -5.3650    0.0000 C   0  0
   18.3730   -4.9520    0.0000 C   0  0
   17.6590   -5.3650    0.0000 C   0  0
   17.6590   -6.1900    0.0000 C   0  0
   18.3730   -6.6020    0.0000 C   0  0
   18.3730   -7.4280    0.0000 C   0  0
   19.0880   -7.8400    0.0000 C   0  0
   19.8020   -7.4280    0.0000 C   0  0
   20.5160   -7.8400    0.0000 C   0  0
   21.2310   -7.4280    0.0000 C   0  0
   21.9450   -7.8400    0.0000 C   0  0
   22.6600   -7.4280    0.0000 C   0  0
   22.6600   -6.6020    0.0000 O   0  0
   32.6620   -4.9520    0.0000 C   0  0
   33.3770   -5.3650    0.0000 C   0  0
   34.0910   -4.9520    0.0000 C   0  0
   34.8060   -5.3650    0.0000 C   0  0
   35.5200   -4.9520    0.0000 C   0  0
   36.2350   -5.3650    0.0000 C   0  0
   36.2350   -6.1900    0.0000 C   0  0
   35.5200   -6.6020    0.0000 C   0  0
   35.5200   -7.4280    0.0000 C   0  0
   34.8060   -7.8400    0.0000 C   0  0
   34.0910   -7.4280    0.0000 C   0  0
   33.3770   -7.8400    0.0000 C   0  0
   32.6620   -7.4280    0.0000 C   0  0
   31.9480   -7.8400    0.0000 C   0  0
   31.2340   -7.4280    0.0000 C   0  0
   30.5190   -7.8400    0.0000 C   0  0
   29.8050   -7.4280    0.0000 C   0  0
   29.0900   -7.8400    0.0000 C   0  0
   28.3760   -7.4280    0.0000 C   0  0
   27.6610   -7.8400    0.0000 C   0  0
   26.9470   -7.4280    0.0000 C   0  0
   26.2320   -7.8400    0.0000 C   0  0
   26.2320   -8.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08185

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14865

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   26.6180   -9.2190    0.0000 C   0  0
   26.6180   -8.3940    0.0000 C   0  0  1  0  0  0
   25.9030   -7.9810    0.0000 C   0  0
   25.9030   -9.6310    0.0000 O   0  0
   25.1890   -8.3940    0.0000 O   0  0
   27.3320   -7.9810    0.0000 O   0  0
   25.9030  -10.4560    0.0000 P   0  0
   25.0780  -10.4560    0.0000 O   0  0
   26.7280  -10.4560    0.0000 O   0  5
   25.9030  -11.2810    0.0000 O   0  0
   25.1890  -11.6940    0.0000 C   0  0
   25.1890  -12.5190    0.0000 C   0  0
   24.4740  -12.9310    0.0000 N   0  3
   24.0620  -12.2170    0.0000 C   0  0
   24.8870  -13.6460    0.0000 C   0  0
   23.7600  -13.3440    0.0000 C   0  0
   20.1870   -2.2060    0.0000 C   0  0
   20.1870   -3.0310    0.0000 C   0  0
   20.9020   -3.4440    0.0000 C   0  0
   20.9020   -4.2690    0.0000 C   0  0
   21.6160   -4.6810    0.0000 C   0  0
   21.6160   -5.5060    0.0000 C   0  0
   20.9020   -5.9190    0.0000 C   0  0
   20.1870   -5.5060    0.0000 C   0  0
   19.4730   -5.9190    0.0000 C   0  0
   19.4730   -6.7440    0.0000 C   0  0
   20.1870   -7.1560    0.0000 C   0  0
   20.1870   -7.9810    0.0000 C   0  0
   20.9020   -8.3940    0.0000 C   0  0
   21.6160   -7.9810    0.0000 C   0  0
   22.3310   -8.3940    0.0000 C   0  0
   23.0450   -7.9810    0.0000 C   0  0
   23.7600   -8.3940    0.0000 C   0  0
   24.4740   -7.9810    0.0000 C   0  0
   24.4740   -7.1560    0.0000 O   0  0
   32.3330   -6.7440    0.0000 C   0  0
   31.6190   -7.1560    0.0000 C   0  0
   30.9040   -6.7440    0.0000 C   0  0
   30.9040   -5.9190    0.0000 C   0  0
   30.1900   -5.5060    0.0000 C   0  0
   30.1900   -4.6810    0.0000 C   0  0
   30.9040   -4.2690    0.0000 C   0  0
   31.6190   -4.6810    0.0000 C   0  0
   32.3330   -4.2690    0.0000 C   0  0
   33.0480   -4.6810    0.0000 C   0  0
   33.0480   -5.5060    0.0000 C   0  0
   33.7620   -5.9190    0.0000 C   0  0
   33.7620   -6.7440    0.0000 C   0  0
   33.0480   -7.1560    0.0000 C   0  0
   33.0480   -7.9810    0.0000 C   0  0
   32.3330   -8.3940    0.0000 C   0  0
   31.6190   -7.9810    0.0000 C   0  0
   30.9040   -8.3940    0.0000 C   0  0
   30.1900   -7.9810    0.0000 C   0  0
   29.4760   -8.3940    0.0000 C   0  0
   28.7610   -7.9810    0.0000 C   0  0
   28.0470   -8.3940    0.0000 C   0  0
   28.0470   -9.2190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08186

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14866

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.7050  -12.1230    0.0000 C   0  0
   16.9910  -11.7110    0.0000 C   0  0  1  0  0  0
   16.2760  -12.1230    0.0000 C   0  0
   18.4200  -11.7110    0.0000 O   0  0
   15.5620  -11.7110    0.0000 O   0  0
   16.9910  -10.8860    0.0000 O   0  0
   19.1340  -12.1230    0.0000 P   0  0
   19.5470  -11.4090    0.0000 O   0  0
   18.7220  -12.8380    0.0000 O   0  5
   19.8490  -12.5360    0.0000 O   0  0
   20.5630  -12.1230    0.0000 C   0  0
   21.2780  -12.5360    0.0000 C   0  0
   21.9920  -12.1230    0.0000 N   0  3
   22.4040  -12.8380    0.0000 C   0  0
   22.7060  -11.7110    0.0000 C   0  0
   21.5800  -11.4090    0.0000 C   0  0
   13.4180  -12.9480    0.0000 C   0  0
   12.7040  -13.3610    0.0000 C   0  0
   12.7040  -14.1860    0.0000 C   0  0
   11.9900  -14.5980    0.0000 C   0  0
   11.9900  -15.4230    0.0000 C   0  0
   11.2750  -15.8360    0.0000 C   0  0
   10.5600  -15.4230    0.0000 C   0  0
   10.5600  -14.5980    0.0000 C   0  0
    9.8460  -14.1860    0.0000 C   0  0
    9.8460  -13.3610    0.0000 C   0  0
   10.5600  -12.9480    0.0000 C   0  0
   10.5600  -12.1230    0.0000 C   0  0
   11.2750  -11.7110    0.0000 C   0  0
   11.9900  -12.1230    0.0000 C   0  0
   12.7040  -11.7110    0.0000 C   0  0
   13.4180  -12.1230    0.0000 C   0  0
   14.1330  -11.7110    0.0000 C   0  0
   14.8470  -12.1230    0.0000 C   0  0
   14.8470  -12.9480    0.0000 O   0  0
   12.7040   -5.9360    0.0000 C   0  0
   13.4180   -5.5230    0.0000 C   0  0
   13.4180   -4.6980    0.0000 C   0  0
   14.1330   -4.2860    0.0000 C   0  0
   14.1330   -3.4610    0.0000 C   0  0
   14.8470   -3.0480    0.0000 C   0  0
   15.5620   -3.4610    0.0000 C   0  0
   15.5620   -4.2860    0.0000 C   0  0
   16.2760   -4.6980    0.0000 C   0  0
   16.2760   -5.5230    0.0000 C   0  0
   15.5620   -5.9360    0.0000 C   0  0
   15.5620   -6.7610    0.0000 C   0  0
   14.8470   -7.1730    0.0000 C   0  0
   14.1330   -6.7610    0.0000 C   0  0
   13.4180   -7.1730    0.0000 C   0  0
   13.4180   -7.9980    0.0000 C   0  0
   14.1330   -8.4110    0.0000 C   0  0
   14.8470   -7.9980    0.0000 C   0  0
   15.5620   -8.4110    0.0000 C   0  0
   15.5620   -9.2360    0.0000 C   0  0
   16.2760   -9.6480    0.0000 C   0  0
   16.2760  -10.4730    0.0000 C   0  0
   15.5620  -10.8860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08187

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14867

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   25.3360   -8.5680    0.0000 C   0  0
   25.3360   -7.7430    0.0000 C   0  0  1  0  0  0
   24.6220   -7.3300    0.0000 C   0  0
   24.6220   -8.9800    0.0000 O   0  0
   23.9070   -7.7430    0.0000 O   0  0
   26.0500   -7.3300    0.0000 O   0  0
   24.6220   -9.8060    0.0000 P   0  0
   23.7960   -9.8060    0.0000 O   0  0
   25.4460   -9.8060    0.0000 O   0  5
   24.6220  -10.6300    0.0000 O   0  0
   23.9070  -11.0430    0.0000 C   0  0
   23.9070  -11.8680    0.0000 C   0  0
   23.1930  -12.2800    0.0000 N   0  3
   22.7800  -11.5660    0.0000 C   0  0
   23.6050  -12.9950    0.0000 C   0  0
   22.4780  -12.6930    0.0000 C   0  0
   18.9060   -1.5560    0.0000 C   0  0
   18.9060   -2.3800    0.0000 C   0  0
   19.6200   -2.7930    0.0000 C   0  0
   19.6200   -3.6180    0.0000 C   0  0
   20.3350   -4.0300    0.0000 C   0  0
   20.3350   -4.8560    0.0000 C   0  0
   19.6200   -5.2680    0.0000 C   0  0
   18.9060   -4.8560    0.0000 C   0  0
   18.1910   -5.2680    0.0000 C   0  0
   18.1910   -6.0930    0.0000 C   0  0
   18.9060   -6.5060    0.0000 C   0  0
   18.9060   -7.3300    0.0000 C   0  0
   19.6200   -7.7430    0.0000 C   0  0
   20.3350   -7.3300    0.0000 C   0  0
   21.0490   -7.7430    0.0000 C   0  0
   21.7640   -7.3300    0.0000 C   0  0
   22.4780   -7.7430    0.0000 C   0  0
   23.1930   -7.3300    0.0000 C   0  0
   23.1930   -6.5060    0.0000 O   0  0
   29.6230   -6.0930    0.0000 C   0  0
   28.9080   -6.5060    0.0000 C   0  0
   28.1940   -6.0930    0.0000 C   0  0
   28.1940   -5.2680    0.0000 C   0  0
   28.9080   -4.8560    0.0000 C   0  0
   28.9080   -4.0300    0.0000 C   0  0
   29.6230   -3.6180    0.0000 C   0  0
   30.3370   -4.0300    0.0000 C   0  0
   31.0520   -3.6180    0.0000 C   0  0
   31.7660   -4.0300    0.0000 C   0  0
   31.7660   -4.8560    0.0000 C   0  0
   32.4810   -5.2680    0.0000 C   0  0
   32.4810   -6.0930    0.0000 C   0  0
   31.7660   -6.5060    0.0000 C   0  0
   31.7660   -7.3300    0.0000 C   0  0
   31.0520   -7.7430    0.0000 C   0  0
   30.3370   -7.3300    0.0000 C   0  0
   29.6230   -7.7430    0.0000 C   0  0
   28.9080   -7.3300    0.0000 C   0  0
   28.1940   -7.7430    0.0000 C   0  0
   27.4790   -7.3300    0.0000 C   0  0
   26.7650   -7.7430    0.0000 C   0  0
   26.7650   -8.5680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08188

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14868

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.6150   -9.5210    0.0000 C   0  0
   16.9010   -9.1080    0.0000 C   0  0  1  0  0  0
   16.1860   -9.5210    0.0000 C   0  0
   18.3300   -9.1080    0.0000 O   0  0
   15.4720   -9.1080    0.0000 O   0  0
   16.9010   -8.2830    0.0000 O   0  0
   19.0440   -9.5210    0.0000 P   0  0
   19.4570   -8.8060    0.0000 O   0  0
   18.6320  -10.2350    0.0000 O   0  5
   19.7590   -9.9330    0.0000 O   0  0
   20.4730   -9.5210    0.0000 C   0  0
   21.1880   -9.9330    0.0000 C   0  0
   21.9020   -9.5210    0.0000 N   0  3
   22.3140  -10.2350    0.0000 C   0  0
   22.6160   -9.1080    0.0000 C   0  0
   21.4900   -8.8060    0.0000 C   0  0
   13.3280  -10.3460    0.0000 C   0  0
   12.6140  -10.7580    0.0000 C   0  0
   12.6140  -11.5830    0.0000 C   0  0
   11.8990  -11.9960    0.0000 C   0  0
   11.8990  -12.8210    0.0000 C   0  0
   11.1850  -13.2330    0.0000 C   0  0
   10.4700  -12.8210    0.0000 C   0  0
   10.4700  -11.9960    0.0000 C   0  0
    9.7560  -11.5830    0.0000 C   0  0
    9.7560  -10.7580    0.0000 C   0  0
   10.4700  -10.3460    0.0000 C   0  0
   10.4700   -9.5210    0.0000 C   0  0
   11.1850   -9.1080    0.0000 C   0  0
   11.8990   -9.5210    0.0000 C   0  0
   12.6140   -9.1080    0.0000 C   0  0
   13.3280   -9.5210    0.0000 C   0  0
   14.0430   -9.1080    0.0000 C   0  0
   14.7570   -9.5210    0.0000 C   0  0
   14.7570  -10.3460    0.0000 O   0  0
   11.8990   -2.0960    0.0000 C   0  0
   12.6140   -1.6830    0.0000 C   0  0
   12.6140   -0.8580    0.0000 C   0  0
   13.3280   -0.4460    0.0000 C   0  0
   14.0430   -0.8580    0.0000 C   0  0
   14.7570   -0.4460    0.0000 C   0  0
   15.4720   -0.8580    0.0000 C   0  0
   15.4720   -1.6830    0.0000 C   0  0
   16.1860   -2.0960    0.0000 C   0  0
   16.1860   -2.9210    0.0000 C   0  0
   15.4720   -3.3330    0.0000 C   0  0
   15.4720   -4.1580    0.0000 C   0  0
   14.7570   -4.5710    0.0000 C   0  0
   14.0430   -4.1580    0.0000 C   0  0
   13.3280   -4.5710    0.0000 C   0  0
   13.3280   -5.3960    0.0000 C   0  0
   14.0430   -5.8080    0.0000 C   0  0
   14.7570   -5.3960    0.0000 C   0  0
   15.4720   -5.8080    0.0000 C   0  0
   15.4720   -6.6330    0.0000 C   0  0
   16.1860   -7.0460    0.0000 C   0  0
   16.1860   -7.8710    0.0000 C   0  0
   15.4720   -8.2830    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08189

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14869

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   25.9300  -13.2780    0.0000 C   0  0
   25.9300  -14.1030    0.0000 C   0  0  1  0  0  0
   25.2160  -14.5160    0.0000 C   0  0
   26.6450  -12.8660    0.0000 O   0  0
   24.5010  -14.1030    0.0000 O   0  0
   26.6450  -14.5160    0.0000 O   0  0
   26.6450  -12.0400    0.0000 P   0  0
   25.8200  -12.0400    0.0000 O   0  0
   27.4700  -12.0400    0.0000 O   0  5
   26.6450  -11.2160    0.0000 O   0  0
   27.3590  -10.8030    0.0000 C   0  0
   27.3590   -9.9780    0.0000 C   0  0
   28.0740   -9.5660    0.0000 N   0  3
   28.4860  -10.2800    0.0000 C   0  0
   27.6610   -8.8510    0.0000 C   0  0
   28.7880   -9.1530    0.0000 C   0  0
   22.3580  -15.3400    0.0000 C   0  0
   21.6430  -15.7530    0.0000 C   0  0
   21.6430  -16.5780    0.0000 C   0  0
   20.9290  -16.9900    0.0000 C   0  0
   20.9290  -17.8160    0.0000 C   0  0
   20.2140  -18.2280    0.0000 C   0  0
   19.5000  -17.8160    0.0000 C   0  0
   19.5000  -16.9900    0.0000 C   0  0
   18.7850  -16.5780    0.0000 C   0  0
   18.7850  -15.7530    0.0000 C   0  0
   19.5000  -15.3400    0.0000 C   0  0
   19.5000  -14.5160    0.0000 C   0  0
   20.2140  -14.1030    0.0000 C   0  0
   20.9290  -14.5160    0.0000 C   0  0
   21.6430  -14.1030    0.0000 C   0  0
   22.3580  -14.5160    0.0000 C   0  0
   23.0720  -14.1030    0.0000 C   0  0
   23.7870  -14.5160    0.0000 C   0  0
   23.7870  -15.3400    0.0000 O   0  0
   43.7920  -14.5160    0.0000 C   0  0
   43.0770  -14.1030    0.0000 C   0  0
   42.3630  -14.5160    0.0000 C   0  0
   41.6480  -14.1030    0.0000 C   0  0
   40.9340  -14.5160    0.0000 C   0  0
   40.2200  -14.1030    0.0000 C   0  0
   39.5050  -14.5160    0.0000 C   0  0
   38.7910  -14.1030    0.0000 C   0  0
   38.0760  -14.5160    0.0000 C   0  0
   37.3620  -14.1030    0.0000 C   0  0
   36.6470  -14.5160    0.0000 C   0  0
   35.9330  -14.1030    0.0000 C   0  0
   35.2180  -14.5160    0.0000 C   0  0
   34.5040  -14.1030    0.0000 C   0  0
   33.7890  -14.5160    0.0000 C   0  0
   33.0750  -14.1030    0.0000 C   0  0
   32.3600  -14.5160    0.0000 C   0  0
   31.6460  -14.1030    0.0000 C   0  0
   30.9310  -14.5160    0.0000 C   0  0
   30.2170  -14.1030    0.0000 C   0  0
   29.5020  -14.5160    0.0000 C   0  0
   28.7880  -14.1030    0.0000 C   0  0
   28.0740  -14.5160    0.0000 C   0  0
   27.3590  -14.1030    0.0000 C   0  0
   27.3590  -13.2780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/24:0)

> <Source_Id>
HMDB08190

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14870

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   27.0160   -7.6810    0.0000 C   0  0
   27.0160   -6.8560    0.0000 C   0  0  1  0  0  0
   26.3010   -6.4430    0.0000 C   0  0
   26.3010   -8.0930    0.0000 O   0  0
   25.5870   -6.8560    0.0000 O   0  0
   27.7300   -6.4430    0.0000 O   0  0
   26.3010   -8.9180    0.0000 P   0  0
   25.4760   -8.9180    0.0000 O   0  0
   27.1260   -8.9180    0.0000 O   0  5
   26.3010   -9.7430    0.0000 O   0  0
   25.5870  -10.1560    0.0000 C   0  0
   25.5870  -10.9810    0.0000 C   0  0
   24.8720  -11.3930    0.0000 N   0  3
   24.4600  -10.6790    0.0000 C   0  0
   25.2850  -12.1080    0.0000 C   0  0
   24.1580  -11.8060    0.0000 C   0  0
   24.8720   -3.1430    0.0000 C   0  0
   24.1580   -2.7310    0.0000 C   0  0
   23.4430   -3.1430    0.0000 C   0  0
   22.7290   -2.7310    0.0000 C   0  0
   22.0140   -3.1430    0.0000 C   0  0
   21.3000   -2.7310    0.0000 C   0  0
   20.5850   -3.1430    0.0000 C   0  0
   20.5850   -3.9680    0.0000 C   0  0
   19.8710   -4.3810    0.0000 C   0  0
   19.8710   -5.2060    0.0000 C   0  0
   20.5850   -5.6180    0.0000 C   0  0
   20.5850   -6.4430    0.0000 C   0  0
   21.3000   -6.8560    0.0000 C   0  0
   22.0140   -6.4430    0.0000 C   0  0
   22.7290   -6.8560    0.0000 C   0  0
   23.4430   -6.4430    0.0000 C   0  0
   24.1580   -6.8560    0.0000 C   0  0
   24.8720   -6.4430    0.0000 C   0  0
   24.8720   -5.6180    0.0000 O   0  0
   44.1630   -5.2060    0.0000 C   0  0
   43.4480   -5.6180    0.0000 C   0  0
   42.7340   -5.2060    0.0000 C   0  0
   42.0190   -5.6180    0.0000 C   0  0
   41.3050   -5.2060    0.0000 C   0  0
   40.5900   -5.6180    0.0000 C   0  0
   39.8760   -5.2060    0.0000 C   0  0
   39.1620   -5.6180    0.0000 C   0  0
   39.1620   -6.4430    0.0000 C   0  0
   38.4470   -6.8560    0.0000 C   0  0
   37.7330   -6.4430    0.0000 C   0  0
   37.0180   -6.8560    0.0000 C   0  0
   36.3040   -6.4430    0.0000 C   0  0
   35.5890   -6.8560    0.0000 C   0  0
   34.8750   -6.4430    0.0000 C   0  0
   34.1600   -6.8560    0.0000 C   0  0
   33.4460   -6.4430    0.0000 C   0  0
   32.7310   -6.8560    0.0000 C   0  0
   32.0170   -6.4430    0.0000 C   0  0
   31.3020   -6.8560    0.0000 C   0  0
   30.5880   -6.4430    0.0000 C   0  0
   29.8730   -6.8560    0.0000 C   0  0
   29.1590   -6.4430    0.0000 C   0  0
   28.4440   -6.8560    0.0000 C   0  0
   28.4440   -7.6810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/24:1(15Z))

> <Source_Id>
HMDB08191

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14871

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.9050   -6.2780    0.0000 C   0  0
   16.1910   -5.8660    0.0000 C   0  0
   15.4760   -6.2780    0.0000 C   0  0
   17.6200   -5.8660    0.0000 O   0  0
   14.7620   -5.8660    0.0000 O   0  0
   16.1910   -5.0400    0.0000 O   0  0
   18.3340   -6.2780    0.0000 P   0  0
   18.7460   -5.5640    0.0000 O   0  0
   17.9220   -6.9920    0.0000 O   0  5
   19.0480   -6.6900    0.0000 O   0  0
   19.7630   -6.2780    0.0000 C   0  0
   20.4780   -6.6900    0.0000 C   0  0
   21.1920   -6.2780    0.0000 N   0  3
   21.6040   -6.9920    0.0000 C   0  0
   21.9060   -5.8660    0.0000 C   0  0
   20.7790   -5.5640    0.0000 C   0  0
   12.6180   -7.1030    0.0000 C   0  0
   11.9040   -7.5160    0.0000 C   0  0
   11.9040   -8.3400    0.0000 C   0  0
   11.1890   -8.7530    0.0000 C   0  0
   11.1890   -9.5780    0.0000 C   0  0
   10.4750   -9.9900    0.0000 C   0  0
    9.7600   -9.5780    0.0000 C   0  0
    9.7600   -8.7530    0.0000 C   0  0
    9.0460   -8.3400    0.0000 C   0  0
    9.0460   -7.5160    0.0000 C   0  0
    9.7600   -7.1030    0.0000 C   0  0
    9.7600   -6.2780    0.0000 C   0  0
   10.4750   -5.8660    0.0000 C   0  0
   11.1890   -6.2780    0.0000 C   0  0
   11.9040   -5.8660    0.0000 C   0  0
   12.6180   -6.2780    0.0000 C   0  0
   13.3330   -5.8660    0.0000 C   0  0
   14.0470   -6.2780    0.0000 C   0  0
   14.0470   -7.1030    0.0000 O   0  0
   15.4760   -4.6280    0.0000 C   0  0
   15.4760   -3.8030    0.0000 C   0  0
   16.1910   -3.3900    0.0000 C   0  0
   16.9050   -3.8030    0.0000 C   0  0
   17.6200   -3.3900    0.0000 C   0  0
   18.3340   -3.8030    0.0000 C   0  0
   19.0480   -3.3900    0.0000 C   0  0
   19.7630   -3.8030    0.0000 C   0  0
   20.4780   -3.3900    0.0000 C   0  0
   21.1920   -3.8030    0.0000 C   0  0
   21.9060   -3.3900    0.0000 C   0  0
   22.6210   -3.8030    0.0000 C   0  0
   23.3350   -3.3900    0.0000 C   0  0
   24.0500   -3.8030    0.0000 C   0  0
   24.7640   -3.3900    0.0000 C   0  0
   25.4790   -3.8030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/dm16:0)

> <Source_Id>
HMDB08192

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14872

> <Molecular_Formula>
C42H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.551591

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.9760  -15.1460    0.0000 C   0  0
   17.2620  -14.7340    0.0000 C   0  0
   16.5470  -15.1460    0.0000 C   0  0
   18.6910  -14.7340    0.0000 O   0  0
   15.8330  -14.7340    0.0000 O   0  0
   17.2620  -13.9090    0.0000 O   0  0
   19.4050  -15.1460    0.0000 P   0  0
   19.8180  -14.4320    0.0000 O   0  0
   18.9930  -15.8610    0.0000 O   0  5
   20.1200  -15.5590    0.0000 O   0  0
   20.8340  -15.1460    0.0000 C   0  0
   21.5490  -15.5590    0.0000 C   0  0
   22.2630  -15.1460    0.0000 N   0  3
   22.6760  -15.8610    0.0000 C   0  0
   22.9780  -14.7340    0.0000 C   0  0
   21.8510  -14.4320    0.0000 C   0  0
   13.6900  -15.9720    0.0000 C   0  0
   12.9750  -16.3840    0.0000 C   0  0
   12.9750  -17.2090    0.0000 C   0  0
   12.2610  -17.6220    0.0000 C   0  0
   12.2610  -18.4460    0.0000 C   0  0
   11.5460  -18.8590    0.0000 C   0  0
   10.8320  -18.4460    0.0000 C   0  0
   10.8320  -17.6220    0.0000 C   0  0
   10.1170  -17.2090    0.0000 C   0  0
   10.1170  -16.3840    0.0000 C   0  0
   10.8320  -15.9720    0.0000 C   0  0
   10.8320  -15.1460    0.0000 C   0  0
   11.5460  -14.7340    0.0000 C   0  0
   12.2610  -15.1460    0.0000 C   0  0
   12.9750  -14.7340    0.0000 C   0  0
   13.6900  -15.1460    0.0000 C   0  0
   14.4040  -14.7340    0.0000 C   0  0
   15.1180  -15.1460    0.0000 C   0  0
   15.1180  -15.9720    0.0000 O   0  0
   16.5470  -13.4960    0.0000 C   0  0
   16.5470  -12.6720    0.0000 C   0  0
   17.2620  -12.2590    0.0000 C   0  0
   17.9760  -12.6720    0.0000 C   0  0
   18.6910  -12.2590    0.0000 C   0  0
   19.4050  -12.6720    0.0000 C   0  0
   20.1200  -12.2590    0.0000 C   0  0
   20.8340  -12.6720    0.0000 C   0  0
   21.5490  -12.2590    0.0000 C   0  0
   22.2630  -12.6720    0.0000 C   0  0
   22.9780  -12.2590    0.0000 C   0  0
   23.6920  -12.6720    0.0000 C   0  0
   24.4070  -12.2590    0.0000 C   0  0
   25.1210  -12.6720    0.0000 C   0  0
   25.8360  -12.2590    0.0000 C   0  0
   26.5500  -12.6720    0.0000 C   0  0
   27.2640  -12.2590    0.0000 C   0  0
   27.9790  -12.6720    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/dm18:0)

> <Source_Id>
HMDB08193

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14873

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.9070  -10.5620    0.0000 C   0  0
   16.1930  -10.1500    0.0000 C   0  0
   15.4780  -10.5620    0.0000 C   0  0
   17.6220  -10.1500    0.0000 O   0  0
   14.7640  -10.1500    0.0000 O   0  0
   16.1930   -9.3240    0.0000 O   0  0
   18.3360  -10.5620    0.0000 P   0  0
   18.7480   -9.8480    0.0000 O   0  0
   17.9240  -11.2760    0.0000 O   0  5
   19.0500  -10.9740    0.0000 O   0  0
   19.7650  -10.5620    0.0000 C   0  0
   20.4790  -10.9740    0.0000 C   0  0
   21.1940  -10.5620    0.0000 N   0  3
   21.6060  -11.2760    0.0000 C   0  0
   21.9080  -10.1500    0.0000 C   0  0
   20.7810   -9.8480    0.0000 C   0  0
   12.6200  -11.3870    0.0000 C   0  0
   11.9060  -11.8000    0.0000 C   0  0
   11.9060  -12.6240    0.0000 C   0  0
   11.1910  -13.0370    0.0000 C   0  0
   11.1910  -13.8620    0.0000 C   0  0
   10.4770  -14.2740    0.0000 C   0  0
    9.7620  -13.8620    0.0000 C   0  0
    9.7620  -13.0370    0.0000 C   0  0
    9.0480  -12.6240    0.0000 C   0  0
    9.0480  -11.8000    0.0000 C   0  0
    9.7620  -11.3870    0.0000 C   0  0
    9.7620  -10.5620    0.0000 C   0  0
   10.4770  -10.1500    0.0000 C   0  0
   11.1910  -10.5620    0.0000 C   0  0
   11.9060  -10.1500    0.0000 C   0  0
   12.6200  -10.5620    0.0000 C   0  0
   13.3350  -10.1500    0.0000 C   0  0
   14.0490  -10.5620    0.0000 C   0  0
   14.0490  -11.3870    0.0000 O   0  0
   15.4780   -8.9120    0.0000 C   0  0
   15.4780   -8.0870    0.0000 C   0  0
   16.1930   -7.6740    0.0000 C   0  0
   16.1930   -6.8500    0.0000 C   0  0
   16.9070   -6.4370    0.0000 C   0  0
   16.9070   -5.6120    0.0000 C   0  0
   17.6220   -5.2000    0.0000 C   0  0
   17.6220   -4.3740    0.0000 C   0  0
   18.3360   -3.9620    0.0000 C   0  0
   18.3360   -3.1370    0.0000 C   0  0
   19.0500   -2.7240    0.0000 C   0  0
   19.7650   -3.1370    0.0000 C   0  0
   19.7650   -3.9620    0.0000 C   0  0
   19.0500   -4.3740    0.0000 C   0  0
   19.0500   -5.2000    0.0000 C   0  0
   18.3360   -5.6120    0.0000 C   0  0
   18.3360   -6.4370    0.0000 C   0  0
   17.6220   -6.8500    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/dm18:1(11Z))

> <Source_Id>
HMDB08194

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14874

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   18.2550   -9.7420    0.0000 C   0  0
   17.5410   -9.3300    0.0000 C   0  0
   16.8260   -9.7420    0.0000 C   0  0
   18.9700   -9.3300    0.0000 O   0  0
   16.1120   -9.3300    0.0000 O   0  0
   17.5410   -8.5050    0.0000 O   0  0
   19.6840   -9.7420    0.0000 P   0  0
   20.0970   -9.0280    0.0000 O   0  0
   19.2720  -10.4570    0.0000 O   0  5
   20.3990  -10.1550    0.0000 O   0  0
   21.1130   -9.7420    0.0000 C   0  0
   21.8280  -10.1550    0.0000 C   0  0
   22.5420   -9.7420    0.0000 N   0  3
   22.9550  -10.4570    0.0000 C   0  0
   23.2570   -9.3300    0.0000 C   0  0
   22.1300   -9.0280    0.0000 C   0  0
   13.9680  -10.5670    0.0000 C   0  0
   13.2540  -10.9800    0.0000 C   0  0
   13.2540  -11.8050    0.0000 C   0  0
   12.5400  -12.2170    0.0000 C   0  0
   12.5400  -13.0420    0.0000 C   0  0
   11.8250  -13.4550    0.0000 C   0  0
   11.1110  -13.0420    0.0000 C   0  0
   11.1110  -12.2170    0.0000 C   0  0
   10.3960  -11.8050    0.0000 C   0  0
   10.3960  -10.9800    0.0000 C   0  0
   11.1110  -10.5670    0.0000 C   0  0
   11.1110   -9.7420    0.0000 C   0  0
   11.8250   -9.3300    0.0000 C   0  0
   12.5400   -9.7420    0.0000 C   0  0
   13.2540   -9.3300    0.0000 C   0  0
   13.9680   -9.7420    0.0000 C   0  0
   14.6830   -9.3300    0.0000 C   0  0
   15.3980   -9.7420    0.0000 C   0  0
   15.3980  -10.5670    0.0000 O   0  0
   16.8260   -8.0920    0.0000 C   0  0
   16.8260   -7.2670    0.0000 C   0  0
   17.5410   -6.8550    0.0000 C   0  0
   17.5410   -6.0300    0.0000 C   0  0
   18.2550   -5.6170    0.0000 C   0  0
   18.2550   -4.7920    0.0000 C   0  0
   18.9700   -4.3800    0.0000 C   0  0
   18.9700   -3.5550    0.0000 C   0  0
   19.6840   -3.1420    0.0000 C   0  0
   20.3990   -3.5550    0.0000 C   0  0
   20.3990   -4.3800    0.0000 C   0  0
   19.6840   -4.7920    0.0000 C   0  0
   19.6840   -5.6170    0.0000 C   0  0
   18.9700   -6.0300    0.0000 C   0  0
   18.9700   -6.8550    0.0000 C   0  0
   18.2550   -7.2670    0.0000 C   0  0
   18.2550   -8.0920    0.0000 C   0  0
   18.9700   -8.5050    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(6Z,9Z,12Z)/dm18:1(9Z))

> <Source_Id>
HMDB08195

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(6Z,9Z,12Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14875

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   34.4390  -10.9700    0.0000 C   0  0
   34.4390  -11.7950    0.0000 C   0  0  1  0  0  0
   33.7250  -12.2080    0.0000 C   0  0
   35.1540  -10.5580    0.0000 O   0  0
   33.0100  -11.7950    0.0000 O   0  0
   35.1540  -12.2080    0.0000 O   0  0
   35.1540   -9.7330    0.0000 P   0  0
   34.3290   -9.7330    0.0000 O   0  0
   35.9790   -9.7330    0.0000 O   0  5
   35.1540   -8.9080    0.0000 O   0  0
   35.8680   -8.4950    0.0000 C   0  0
   35.8680   -7.6700    0.0000 C   0  0
   36.5830   -7.2580    0.0000 N   0  3
   36.9950   -7.9720    0.0000 C   0  0
   36.1700   -6.5430    0.0000 C   0  0
   37.2970   -6.8450    0.0000 C   0  0
   30.8670  -13.0330    0.0000 C   0  0
   30.1520  -13.4450    0.0000 C   0  0
   30.1520  -14.2700    0.0000 C   0  0
   29.4380  -14.6830    0.0000 C   0  0
   28.7240  -14.2700    0.0000 C   0  0
   28.0090  -14.6830    0.0000 C   0  0
   27.2950  -14.2700    0.0000 C   0  0
   27.2950  -13.4450    0.0000 C   0  0
   26.5800  -13.0330    0.0000 C   0  0
   26.5800  -12.2080    0.0000 C   0  0
   27.2950  -11.7950    0.0000 C   0  0
   28.0090  -12.2080    0.0000 C   0  0
   28.7240  -11.7950    0.0000 C   0  0
   29.4380  -12.2080    0.0000 C   0  0
   30.1520  -11.7950    0.0000 C   0  0
   30.8670  -12.2080    0.0000 C   0  0
   31.5810  -11.7950    0.0000 C   0  0
   32.2960  -12.2080    0.0000 C   0  0
   32.2960  -13.0330    0.0000 O   0  0
   45.1560  -12.2080    0.0000 C   0  0
   44.4420  -11.7950    0.0000 C   0  0
   43.7270  -12.2080    0.0000 C   0  0
   43.0130  -11.7950    0.0000 C   0  0
   42.2980  -12.2080    0.0000 C   0  0
   41.5840  -11.7950    0.0000 C   0  0
   40.8700  -12.2080    0.0000 C   0  0
   40.1550  -11.7950    0.0000 C   0  0
   39.4410  -12.2080    0.0000 C   0  0
   38.7260  -11.7950    0.0000 C   0  0
   38.0120  -12.2080    0.0000 C   0  0
   37.2970  -11.7950    0.0000 C   0  0
   36.5830  -12.2080    0.0000 C   0  0
   35.8680  -11.7950    0.0000 C   0  0
   35.8680  -10.9700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/14:0)

> <Source_Id>
HMDB08196

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14876

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   32.4100   -7.2710    0.0000 C   0  0
   32.4100   -6.4460    0.0000 C   0  0  1  0  0  0
   31.6950   -6.0330    0.0000 C   0  0
   31.6950   -7.6830    0.0000 O   0  0
   30.9810   -6.4460    0.0000 O   0  0
   33.1240   -6.0330    0.0000 O   0  0
   31.6950   -8.5080    0.0000 P   0  0
   32.5200   -8.5080    0.0000 O   0  0
   30.8700   -8.5080    0.0000 O   0  5
   31.6950   -9.3330    0.0000 O   0  0
   30.9810   -9.7460    0.0000 C   0  0
   30.9810  -10.5710    0.0000 C   0  0
   30.2660  -10.9830    0.0000 N   0  3
   29.8540  -10.2690    0.0000 C   0  0
   30.6790  -11.6980    0.0000 C   0  0
   29.5520  -11.3960    0.0000 C   0  0
   25.9790  -10.1580    0.0000 C   0  0
   25.2650   -9.7460    0.0000 C   0  0
   24.5500  -10.1580    0.0000 C   0  0
   23.8360   -9.7460    0.0000 C   0  0
   23.8360   -8.9210    0.0000 C   0  0
   23.1210   -8.5080    0.0000 C   0  0
   23.1210   -7.6830    0.0000 C   0  0
   23.8360   -7.2710    0.0000 C   0  0
   23.8360   -6.4460    0.0000 C   0  0
   24.5500   -6.0330    0.0000 C   0  0
   25.2650   -6.4460    0.0000 C   0  0
   25.9790   -6.0330    0.0000 C   0  0
   26.6940   -6.4460    0.0000 C   0  0
   27.4080   -6.0330    0.0000 C   0  0
   28.1230   -6.4460    0.0000 C   0  0
   28.8370   -6.0330    0.0000 C   0  0
   29.5520   -6.4460    0.0000 C   0  0
   30.2660   -6.0330    0.0000 C   0  0
   30.2660   -5.2080    0.0000 O   0  0
   38.8400   -3.5580    0.0000 C   0  0
   39.5540   -3.9710    0.0000 C   0  0
   39.5540   -4.7960    0.0000 C   0  0
   40.2690   -5.2080    0.0000 C   0  0
   40.2690   -6.0330    0.0000 C   0  0
   39.5540   -6.4460    0.0000 C   0  0
   38.8400   -6.0330    0.0000 C   0  0
   38.1250   -6.4460    0.0000 C   0  0
   37.4110   -6.0330    0.0000 C   0  0
   36.6960   -6.4460    0.0000 C   0  0
   35.9820   -6.0330    0.0000 C   0  0
   35.2670   -6.4460    0.0000 C   0  0
   34.5530   -6.0330    0.0000 C   0  0
   33.8380   -6.4460    0.0000 C   0  0
   33.8380   -7.2710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/14:1(9Z))

> <Source_Id>
HMDB08197

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14877

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.2750   -7.9120    0.0000 C   0  0
   31.2750   -7.0870    0.0000 C   0  0  1  0  0  0
   30.5600   -6.6740    0.0000 C   0  0
   30.5600   -8.3240    0.0000 O   0  0
   29.8460   -7.0870    0.0000 O   0  0
   31.9890   -6.6740    0.0000 O   0  0
   30.5600   -9.1490    0.0000 P   0  0
   31.3850   -9.1490    0.0000 O   0  0
   29.7350   -9.1490    0.0000 O   0  5
   30.5600   -9.9740    0.0000 O   0  0
   29.8460  -10.3870    0.0000 C   0  0
   29.8460  -11.2120    0.0000 C   0  0
   29.1310  -11.6240    0.0000 N   0  3
   28.7190  -10.9100    0.0000 C   0  0
   29.5440  -12.3390    0.0000 C   0  0
   28.4170  -12.0370    0.0000 C   0  0
   24.8440  -10.7990    0.0000 C   0  0
   24.1300  -10.3870    0.0000 C   0  0
   23.4150  -10.7990    0.0000 C   0  0
   22.7010  -10.3870    0.0000 C   0  0
   22.7010   -9.5620    0.0000 C   0  0
   21.9860   -9.1490    0.0000 C   0  0
   21.9860   -8.3240    0.0000 C   0  0
   22.7010   -7.9120    0.0000 C   0  0
   22.7010   -7.0870    0.0000 C   0  0
   23.4150   -6.6740    0.0000 C   0  0
   24.1300   -7.0870    0.0000 C   0  0
   24.8440   -6.6740    0.0000 C   0  0
   25.5590   -7.0870    0.0000 C   0  0
   26.2730   -6.6740    0.0000 C   0  0
   26.9880   -7.0870    0.0000 C   0  0
   27.7020   -6.6740    0.0000 C   0  0
   28.4170   -7.0870    0.0000 C   0  0
   29.1310   -6.6740    0.0000 C   0  0
   29.1310   -5.8490    0.0000 O   0  0
   42.7060   -7.0870    0.0000 C   0  0
   41.9920   -6.6740    0.0000 C   0  0
   41.2770   -7.0870    0.0000 C   0  0
   40.5630   -6.6740    0.0000 C   0  0
   39.8480   -7.0870    0.0000 C   0  0
   39.1340   -6.6740    0.0000 C   0  0
   38.4190   -7.0870    0.0000 C   0  0
   37.7050   -6.6740    0.0000 C   0  0
   36.9900   -7.0870    0.0000 C   0  0
   36.2760   -6.6740    0.0000 C   0  0
   35.5610   -7.0870    0.0000 C   0  0
   34.8470   -6.6740    0.0000 C   0  0
   34.1320   -7.0870    0.0000 C   0  0
   33.4180   -6.6740    0.0000 C   0  0
   32.7040   -7.0870    0.0000 C   0  0
   32.7040   -7.9120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/15:0)

> <Source_Id>
HMDB08198

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14878

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.5240  -11.8260    0.0000 C   0  0
   33.5240  -12.6510    0.0000 C   0  0  1  0  0  0
   32.8090  -13.0640    0.0000 C   0  0
   34.2380  -11.4140    0.0000 O   0  0
   32.0950  -12.6510    0.0000 O   0  0
   34.2380  -13.0640    0.0000 O   0  0
   34.2380  -10.5890    0.0000 P   0  0
   33.4130  -10.5890    0.0000 O   0  0
   35.0630  -10.5890    0.0000 O   0  5
   34.2380   -9.7640    0.0000 O   0  0
   34.9520   -9.3510    0.0000 C   0  0
   34.9520   -8.5260    0.0000 C   0  0
   35.6670   -8.1140    0.0000 N   0  3
   36.0790   -8.8280    0.0000 C   0  0
   35.2540   -7.3990    0.0000 C   0  0
   36.3810   -7.7010    0.0000 C   0  0
   29.9510  -13.8890    0.0000 C   0  0
   29.2370  -14.3010    0.0000 C   0  0
   29.2370  -15.1260    0.0000 C   0  0
   28.5220  -15.5390    0.0000 C   0  0
   27.8080  -15.1260    0.0000 C   0  0
   27.0930  -15.5390    0.0000 C   0  0
   26.3790  -15.1260    0.0000 C   0  0
   26.3790  -14.3010    0.0000 C   0  0
   25.6640  -13.8890    0.0000 C   0  0
   25.6640  -13.0640    0.0000 C   0  0
   26.3790  -12.6510    0.0000 C   0  0
   27.0930  -13.0640    0.0000 C   0  0
   27.8080  -12.6510    0.0000 C   0  0
   28.5220  -13.0640    0.0000 C   0  0
   29.2370  -12.6510    0.0000 C   0  0
   29.9510  -13.0640    0.0000 C   0  0
   30.6660  -12.6510    0.0000 C   0  0
   31.3800  -13.0640    0.0000 C   0  0
   31.3800  -13.8890    0.0000 O   0  0
   45.6700  -13.0640    0.0000 C   0  0
   44.9550  -12.6510    0.0000 C   0  0
   44.2410  -13.0640    0.0000 C   0  0
   43.5260  -12.6510    0.0000 C   0  0
   42.8120  -13.0640    0.0000 C   0  0
   42.0970  -12.6510    0.0000 C   0  0
   41.3830  -13.0640    0.0000 C   0  0
   40.6680  -12.6510    0.0000 C   0  0
   39.9540  -13.0640    0.0000 C   0  0
   39.2390  -12.6510    0.0000 C   0  0
   38.5250  -13.0640    0.0000 C   0  0
   37.8100  -12.6510    0.0000 C   0  0
   37.0960  -13.0640    0.0000 C   0  0
   36.3810  -12.6510    0.0000 C   0  0
   35.6670  -13.0640    0.0000 C   0  0
   34.9520  -12.6510    0.0000 C   0  0
   34.9520  -11.8260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/16:0)

> <Source_Id>
HMDB08199

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14879

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.0510   -7.8930    0.0000 C   0  0
   31.0510   -7.0680    0.0000 C   0  0  1  0  0  0
   30.3370   -6.6550    0.0000 C   0  0
   30.3370   -8.3050    0.0000 O   0  0
   29.6220   -7.0680    0.0000 O   0  0
   31.7660   -6.6550    0.0000 O   0  0
   30.3370   -9.1300    0.0000 P   0  0
   31.1620   -9.1300    0.0000 O   0  0
   29.5120   -9.1300    0.0000 O   0  5
   30.3370   -9.9550    0.0000 O   0  0
   29.6220  -10.3680    0.0000 C   0  0
   29.6220  -11.1930    0.0000 C   0  0
   28.9080  -11.6050    0.0000 N   0  3
   28.4950  -10.8910    0.0000 C   0  0
   29.3200  -12.3200    0.0000 C   0  0
   28.1930  -12.0180    0.0000 C   0  0
   24.6210  -10.7800    0.0000 C   0  0
   23.9060  -10.3680    0.0000 C   0  0
   23.1920  -10.7800    0.0000 C   0  0
   22.4780  -10.3680    0.0000 C   0  0
   22.4780   -9.5430    0.0000 C   0  0
   21.7630   -9.1300    0.0000 C   0  0
   21.7630   -8.3050    0.0000 C   0  0
   22.4780   -7.8930    0.0000 C   0  0
   22.4780   -7.0680    0.0000 C   0  0
   23.1920   -6.6550    0.0000 C   0  0
   23.9060   -7.0680    0.0000 C   0  0
   24.6210   -6.6550    0.0000 C   0  0
   25.3350   -7.0680    0.0000 C   0  0
   26.0500   -6.6550    0.0000 C   0  0
   26.7640   -7.0680    0.0000 C   0  0
   27.4790   -6.6550    0.0000 C   0  0
   28.1930   -7.0680    0.0000 C   0  0
   28.9080   -6.6550    0.0000 C   0  0
   28.9080   -5.8300    0.0000 O   0  0
   36.7670   -2.9430    0.0000 C   0  0
   37.4810   -3.3550    0.0000 C   0  0
   37.4810   -4.1800    0.0000 C   0  0
   38.1960   -4.5930    0.0000 C   0  0
   38.1960   -5.4180    0.0000 C   0  0
   38.9100   -5.8300    0.0000 C   0  0
   38.9100   -6.6550    0.0000 C   0  0
   38.1960   -7.0680    0.0000 C   0  0
   37.4810   -6.6550    0.0000 C   0  0
   36.7670   -7.0680    0.0000 C   0  0
   36.0520   -6.6550    0.0000 C   0  0
   35.3380   -7.0680    0.0000 C   0  0
   34.6240   -6.6550    0.0000 C   0  0
   33.9090   -7.0680    0.0000 C   0  0
   33.1950   -6.6550    0.0000 C   0  0
   32.4800   -7.0680    0.0000 C   0  0
   32.4800   -7.8930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/16:1(9Z))

> <Source_Id>
HMDB08200

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14880

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.9020  -11.0520    0.0000 C   0  0
   32.9020  -11.8770    0.0000 C   0  0  1  0  0  0
   32.1870  -12.2900    0.0000 C   0  0
   33.6160  -10.6400    0.0000 O   0  0
   31.4720  -11.8770    0.0000 O   0  0
   33.6160  -12.2900    0.0000 O   0  0
   33.6160   -9.8140    0.0000 P   0  0
   32.7910   -9.8140    0.0000 O   0  0
   34.4410   -9.8140    0.0000 O   0  5
   33.6160   -8.9900    0.0000 O   0  0
   34.3300   -8.5770    0.0000 C   0  0
   34.3300   -7.7520    0.0000 C   0  0
   35.0450   -7.3400    0.0000 N   0  3
   35.4570   -8.0540    0.0000 C   0  0
   34.6320   -6.6250    0.0000 C   0  0
   35.7590   -6.9270    0.0000 C   0  0
   29.3290  -13.1140    0.0000 C   0  0
   28.6150  -13.5270    0.0000 C   0  0
   28.6150  -14.3520    0.0000 C   0  0
   27.9000  -14.7640    0.0000 C   0  0
   27.1860  -14.3520    0.0000 C   0  0
   26.4710  -14.7640    0.0000 C   0  0
   25.7570  -14.3520    0.0000 C   0  0
   25.7570  -13.5270    0.0000 C   0  0
   25.0420  -13.1140    0.0000 C   0  0
   25.0420  -12.2900    0.0000 C   0  0
   25.7570  -11.8770    0.0000 C   0  0
   26.4710  -12.2900    0.0000 C   0  0
   27.1860  -11.8770    0.0000 C   0  0
   27.9000  -12.2900    0.0000 C   0  0
   28.6150  -11.8770    0.0000 C   0  0
   29.3290  -12.2900    0.0000 C   0  0
   30.0440  -11.8770    0.0000 C   0  0
   30.7580  -12.2900    0.0000 C   0  0
   30.7580  -13.1140    0.0000 O   0  0
   46.4760  -12.2900    0.0000 C   0  0
   45.7620  -11.8770    0.0000 C   0  0
   45.0480  -12.2900    0.0000 C   0  0
   44.3330  -11.8770    0.0000 C   0  0
   43.6180  -12.2900    0.0000 C   0  0
   42.9040  -11.8770    0.0000 C   0  0
   42.1900  -12.2900    0.0000 C   0  0
   41.4750  -11.8770    0.0000 C   0  0
   40.7610  -12.2900    0.0000 C   0  0
   40.0460  -11.8770    0.0000 C   0  0
   39.3320  -12.2900    0.0000 C   0  0
   38.6170  -11.8770    0.0000 C   0  0
   37.9030  -12.2900    0.0000 C   0  0
   37.1880  -11.8770    0.0000 C   0  0
   36.4740  -12.2900    0.0000 C   0  0
   35.7590  -11.8770    0.0000 C   0  0
   35.0450  -12.2900    0.0000 C   0  0
   34.3300  -11.8770    0.0000 C   0  0
   34.3300  -11.0520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB08201

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14881

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   32.8000   -7.5810    0.0000 C   0  0
   32.8000   -6.7560    0.0000 C   0  0  1  0  0  0
   32.0860   -6.3430    0.0000 C   0  0
   32.0860   -7.9930    0.0000 O   0  0
   31.3710   -6.7560    0.0000 O   0  0
   33.5150   -6.3430    0.0000 O   0  0
   32.0860   -8.8180    0.0000 P   0  0
   32.9110   -8.8180    0.0000 O   0  0
   31.2610   -8.8180    0.0000 O   0  5
   32.0860   -9.6430    0.0000 O   0  0
   31.3710  -10.0560    0.0000 C   0  0
   31.3710  -10.8810    0.0000 C   0  0
   30.6570  -11.2930    0.0000 N   0  3
   30.2440  -10.5790    0.0000 C   0  0
   31.0690  -12.0080    0.0000 C   0  0
   29.9420  -11.7060    0.0000 C   0  0
   26.3700  -10.4680    0.0000 C   0  0
   25.6560  -10.0560    0.0000 C   0  0
   24.9410  -10.4680    0.0000 C   0  0
   24.2260  -10.0560    0.0000 C   0  0
   24.2260   -9.2310    0.0000 C   0  0
   23.5120   -8.8180    0.0000 C   0  0
   23.5120   -7.9930    0.0000 C   0  0
   24.2260   -7.5810    0.0000 C   0  0
   24.2260   -6.7560    0.0000 C   0  0
   24.9410   -6.3430    0.0000 C   0  0
   25.6560   -6.7560    0.0000 C   0  0
   26.3700   -6.3430    0.0000 C   0  0
   27.0840   -6.7560    0.0000 C   0  0
   27.7990   -6.3430    0.0000 C   0  0
   28.5130   -6.7560    0.0000 C   0  0
   29.2280   -6.3430    0.0000 C   0  0
   29.9420   -6.7560    0.0000 C   0  0
   30.6570   -6.3430    0.0000 C   0  0
   30.6570   -5.5180    0.0000 O   0  0
   39.9450   -2.6310    0.0000 C   0  0
   40.6590   -3.0430    0.0000 C   0  0
   40.6590   -3.8680    0.0000 C   0  0
   41.3740   -4.2810    0.0000 C   0  0
   41.3740   -5.1060    0.0000 C   0  0
   42.0880   -5.5180    0.0000 C   0  0
   42.0880   -6.3430    0.0000 C   0  0
   41.3740   -6.7560    0.0000 C   0  0
   40.6590   -6.3430    0.0000 C   0  0
   39.9450   -6.7560    0.0000 C   0  0
   39.2300   -6.3430    0.0000 C   0  0
   38.5160   -6.7560    0.0000 C   0  0
   37.8020   -6.3430    0.0000 C   0  0
   37.0870   -6.7560    0.0000 C   0  0
   36.3720   -6.3430    0.0000 C   0  0
   35.6580   -6.7560    0.0000 C   0  0
   34.9440   -6.3430    0.0000 C   0  0
   34.2290   -6.7560    0.0000 C   0  0
   34.2290   -7.5810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB08202

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14882

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.9160   -7.6250    0.0000 C   0  0
   31.9160   -6.8000    0.0000 C   0  0  1  0  0  0
   31.2020   -6.3880    0.0000 C   0  0
   31.2020   -8.0380    0.0000 O   0  0
   30.4870   -6.8000    0.0000 O   0  0
   32.6310   -6.3880    0.0000 O   0  0
   31.2020   -8.8630    0.0000 P   0  0
   32.0270   -8.8630    0.0000 O   0  0
   30.3770   -8.8630    0.0000 O   0  5
   31.2020   -9.6880    0.0000 O   0  0
   30.4870  -10.1000    0.0000 C   0  0
   30.4870  -10.9250    0.0000 C   0  0
   29.7730  -11.3380    0.0000 N   0  3
   29.3600  -10.6230    0.0000 C   0  0
   30.1850  -12.0520    0.0000 C   0  0
   29.0580  -11.7500    0.0000 C   0  0
   25.4860  -10.5130    0.0000 C   0  0
   24.7710  -10.1000    0.0000 C   0  0
   24.0570  -10.5130    0.0000 C   0  0
   23.3420  -10.1000    0.0000 C   0  0
   23.3420   -9.2750    0.0000 C   0  0
   22.6280   -8.8630    0.0000 C   0  0
   22.6280   -8.0380    0.0000 C   0  0
   23.3420   -7.6250    0.0000 C   0  0
   23.3420   -6.8000    0.0000 C   0  0
   24.0570   -6.3880    0.0000 C   0  0
   24.7710   -6.8000    0.0000 C   0  0
   25.4860   -6.3880    0.0000 C   0  0
   26.2000   -6.8000    0.0000 C   0  0
   26.9150   -6.3880    0.0000 C   0  0
   27.6290   -6.8000    0.0000 C   0  0
   28.3440   -6.3880    0.0000 C   0  0
   29.0580   -6.8000    0.0000 C   0  0
   29.7730   -6.3880    0.0000 C   0  0
   29.7730   -5.5630    0.0000 O   0  0
   36.9170   -1.4380    0.0000 C   0  0
   37.6320   -1.8500    0.0000 C   0  0
   37.6320   -2.6750    0.0000 C   0  0
   38.3460   -3.0880    0.0000 C   0  0
   38.3460   -3.9130    0.0000 C   0  0
   39.0610   -4.3250    0.0000 C   0  0
   39.0610   -5.1500    0.0000 C   0  0
   39.7750   -5.5630    0.0000 C   0  0
   39.7750   -6.3880    0.0000 C   0  0
   39.0610   -6.8000    0.0000 C   0  0
   38.3460   -6.3880    0.0000 C   0  0
   37.6320   -6.8000    0.0000 C   0  0
   36.9170   -6.3880    0.0000 C   0  0
   36.2030   -6.8000    0.0000 C   0  0
   35.4880   -6.3880    0.0000 C   0  0
   34.7740   -6.8000    0.0000 C   0  0
   34.0600   -6.3880    0.0000 C   0  0
   33.3450   -6.8000    0.0000 C   0  0
   33.3450   -7.6250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:1(9Z))
LMGP01010955

> <Source_Id>
HMDB08203
LMGP01010955

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14883

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.6970   -7.3250    0.0000 C   0  0
   31.6970   -6.5000    0.0000 C   0  0  1  0  0  0
   30.9830   -6.0880    0.0000 C   0  0
   30.9830   -7.7380    0.0000 O   0  0
   30.2680   -6.5000    0.0000 O   0  0
   32.4120   -6.0880    0.0000 O   0  0
   30.9830   -8.5630    0.0000 P   0  0
   31.8080   -8.5630    0.0000 O   0  0
   30.1580   -8.5630    0.0000 O   0  5
   30.9830   -9.3880    0.0000 O   0  0
   30.2680   -9.8000    0.0000 C   0  0
   30.2680  -10.6250    0.0000 C   0  0
   29.5540  -11.0380    0.0000 N   0  3
   29.1410  -10.3230    0.0000 C   0  0
   29.9660  -11.7520    0.0000 C   0  0
   28.8390  -11.4500    0.0000 C   0  0
   25.2670  -10.2130    0.0000 C   0  0
   24.5520   -9.8000    0.0000 C   0  0
   23.8380  -10.2130    0.0000 C   0  0
   23.1240   -9.8000    0.0000 C   0  0
   23.1240   -8.9750    0.0000 C   0  0
   22.4090   -8.5630    0.0000 C   0  0
   22.4090   -7.7380    0.0000 C   0  0
   23.1240   -7.3250    0.0000 C   0  0
   23.1240   -6.5000    0.0000 C   0  0
   23.8380   -6.0880    0.0000 C   0  0
   24.5520   -6.5000    0.0000 C   0  0
   25.2670   -6.0880    0.0000 C   0  0
   25.9810   -6.5000    0.0000 C   0  0
   26.6960   -6.0880    0.0000 C   0  0
   27.4100   -6.5000    0.0000 C   0  0
   28.1250   -6.0880    0.0000 C   0  0
   28.8390   -6.5000    0.0000 C   0  0
   29.5540   -6.0880    0.0000 C   0  0
   29.5540   -5.2630    0.0000 O   0  0
   36.6980   -3.6130    0.0000 C   0  0
   37.4130   -4.0250    0.0000 C   0  0
   38.1270   -3.6130    0.0000 C   0  0
   38.8420   -4.0250    0.0000 C   0  0
   39.5560   -3.6130    0.0000 C   0  0
   40.2710   -4.0250    0.0000 C   0  0
   40.2710   -4.8500    0.0000 C   0  0
   39.5560   -5.2630    0.0000 C   0  0
   39.5560   -6.0880    0.0000 C   0  0
   38.8420   -6.5000    0.0000 C   0  0
   38.1270   -6.0880    0.0000 C   0  0
   37.4130   -6.5000    0.0000 C   0  0
   36.6980   -6.0880    0.0000 C   0  0
   35.9840   -6.5000    0.0000 C   0  0
   35.2700   -6.0880    0.0000 C   0  0
   34.5550   -6.5000    0.0000 C   0  0
   33.8410   -6.0880    0.0000 C   0  0
   33.1260   -6.5000    0.0000 C   0  0
   33.1260   -7.3250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08204

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14884

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   20.9170   -9.0160    0.0000 C   0  0
   20.2030   -9.4280    0.0000 C   0  0  1  0  0  0
   19.4880   -9.0160    0.0000 C   0  0
   21.6320   -9.4280    0.0000 O   0  0
   18.7740   -9.4280    0.0000 O   0  0
   20.2030  -10.2530    0.0000 O   0  0
   22.3460   -9.0160    0.0000 P   0  0
   22.7590   -9.7300    0.0000 O   0  0
   21.9340   -8.3010    0.0000 O   0  5
   23.0610   -8.6030    0.0000 O   0  0
   23.7750   -9.0160    0.0000 C   0  0
   24.4900   -8.6030    0.0000 C   0  0
   25.2040   -9.0160    0.0000 N   0  3
   25.6160   -8.3010    0.0000 C   0  0
   25.9180   -9.4280    0.0000 C   0  0
   24.7920   -9.7300    0.0000 C   0  0
   13.7720  -13.1410    0.0000 C   0  0
   13.0580  -12.7280    0.0000 C   0  0
   12.3440  -13.1410    0.0000 C   0  0
   11.6290  -12.7280    0.0000 C   0  0
   11.6290  -11.9030    0.0000 C   0  0
   10.9150  -11.4910    0.0000 C   0  0
   10.9150  -10.6660    0.0000 C   0  0
   11.6290  -10.2530    0.0000 C   0  0
   11.6290   -9.4280    0.0000 C   0  0
   12.3440   -9.0160    0.0000 C   0  0
   13.0580   -9.4280    0.0000 C   0  0
   13.7720   -9.0160    0.0000 C   0  0
   14.4870   -9.4280    0.0000 C   0  0
   15.2010   -9.0160    0.0000 C   0  0
   15.9160   -9.4280    0.0000 C   0  0
   16.6300   -9.0160    0.0000 C   0  0
   17.3450   -9.4280    0.0000 C   0  0
   18.0590   -9.0160    0.0000 C   0  0
   18.0590   -8.1910    0.0000 O   0  0
   22.3460  -11.4910    0.0000 C   0  0
   23.0610  -11.9030    0.0000 C   0  0
   23.7750  -11.4910    0.0000 C   0  0
   24.4900  -11.9030    0.0000 C   0  0
   25.2040  -11.4910    0.0000 C   0  0
   25.9180  -11.9030    0.0000 C   0  0
   25.9180  -12.7280    0.0000 C   0  0
   25.2040  -13.1410    0.0000 C   0  0
   25.2040  -13.9660    0.0000 C   0  0
   24.4900  -14.3780    0.0000 C   0  0
   23.7750  -13.9660    0.0000 C   0  0
   23.0610  -14.3780    0.0000 C   0  0
   22.3460  -13.9660    0.0000 C   0  0
   22.3460  -13.1410    0.0000 C   0  0
   21.6320  -12.7280    0.0000 C   0  0
   21.6320  -11.9030    0.0000 C   0  0
   20.9170  -11.4910    0.0000 C   0  0
   20.9170  -10.6660    0.0000 C   0  0
   21.6320  -10.2530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08205

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14885

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   30.7150   -7.6240    0.0000 C   0  0
   30.7150   -6.7990    0.0000 C   0  0  1  0  0  0
   30.0010   -6.3870    0.0000 C   0  0
   30.0010   -8.0370    0.0000 O   0  0
   29.2860   -6.7990    0.0000 O   0  0
   31.4300   -6.3870    0.0000 O   0  0
   30.0010   -8.8620    0.0000 P   0  0
   30.8260   -8.8620    0.0000 O   0  0
   29.1760   -8.8620    0.0000 O   0  5
   30.0010   -9.6870    0.0000 O   0  0
   29.2860  -10.0990    0.0000 C   0  0
   29.2860  -10.9240    0.0000 C   0  0
   28.5720  -11.3370    0.0000 N   0  3
   28.1590  -10.6220    0.0000 C   0  0
   28.9840  -12.0510    0.0000 C   0  0
   27.8570  -11.7490    0.0000 C   0  0
   24.2850  -10.5120    0.0000 C   0  0
   23.5700  -10.0990    0.0000 C   0  0
   22.8560  -10.5120    0.0000 C   0  0
   22.1410  -10.0990    0.0000 C   0  0
   22.1410   -9.2740    0.0000 C   0  0
   21.4270   -8.8620    0.0000 C   0  0
   21.4270   -8.0370    0.0000 C   0  0
   22.1410   -7.6240    0.0000 C   0  0
   22.1410   -6.7990    0.0000 C   0  0
   22.8560   -6.3870    0.0000 C   0  0
   23.5700   -6.7990    0.0000 C   0  0
   24.2850   -6.3870    0.0000 C   0  0
   24.9990   -6.7990    0.0000 C   0  0
   25.7140   -6.3870    0.0000 C   0  0
   26.4280   -6.7990    0.0000 C   0  0
   27.1430   -6.3870    0.0000 C   0  0
   27.8570   -6.7990    0.0000 C   0  0
   28.5720   -6.3870    0.0000 C   0  0
   28.5720   -5.5620    0.0000 O   0  0
   36.4310   -2.6740    0.0000 C   0  0
   37.1450   -3.0870    0.0000 C   0  0
   37.8600   -2.6740    0.0000 C   0  0
   38.5740   -3.0870    0.0000 C   0  0
   38.5740   -3.9120    0.0000 C   0  0
   39.2890   -4.3240    0.0000 C   0  0
   39.2890   -5.1490    0.0000 C   0  0
   38.5740   -5.5620    0.0000 C   0  0
   38.5740   -6.3870    0.0000 C   0  0
   37.8600   -6.7990    0.0000 C   0  0
   37.1450   -6.3870    0.0000 C   0  0
   36.4310   -6.7990    0.0000 C   0  0
   35.7160   -6.3870    0.0000 C   0  0
   35.0020   -6.7990    0.0000 C   0  0
   34.2870   -6.3870    0.0000 C   0  0
   33.5730   -6.7990    0.0000 C   0  0
   32.8580   -6.3870    0.0000 C   0  0
   32.1440   -6.7990    0.0000 C   0  0
   32.1440   -7.6240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
LMGP01010956

> <Source_Id>
HMDB08206
LMGP01010956

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14886

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   20.4700   -9.8170    0.0000 C   0  0
   19.7550  -10.2300    0.0000 C   0  0  1  0  0  0
   19.0410   -9.8170    0.0000 C   0  0
   21.1840  -10.2300    0.0000 O   0  0
   18.3260  -10.2300    0.0000 O   0  0
   19.7550  -11.0550    0.0000 O   0  0
   21.8990   -9.8170    0.0000 P   0  0
   22.3110  -10.5320    0.0000 O   0  0
   21.4860   -9.1030    0.0000 O   0  5
   22.6130   -9.4050    0.0000 O   0  0
   23.3280   -9.8170    0.0000 C   0  0
   24.0420   -9.4050    0.0000 C   0  0
   24.7570   -9.8170    0.0000 N   0  3
   25.1690   -9.1030    0.0000 C   0  0
   25.4710  -10.2300    0.0000 C   0  0
   24.3440  -10.5320    0.0000 C   0  0
   13.3250  -13.9420    0.0000 C   0  0
   12.6110  -13.5300    0.0000 C   0  0
   11.8960  -13.9420    0.0000 C   0  0
   11.1820  -13.5300    0.0000 C   0  0
   11.1820  -12.7050    0.0000 C   0  0
   10.4670  -12.2920    0.0000 C   0  0
   10.4670  -11.4670    0.0000 C   0  0
   11.1820  -11.0550    0.0000 C   0  0
   11.1820  -10.2300    0.0000 C   0  0
   11.8960   -9.8170    0.0000 C   0  0
   12.6110  -10.2300    0.0000 C   0  0
   13.3250   -9.8170    0.0000 C   0  0
   14.0400  -10.2300    0.0000 C   0  0
   14.7540   -9.8170    0.0000 C   0  0
   15.4690  -10.2300    0.0000 C   0  0
   16.1830   -9.8170    0.0000 C   0  0
   16.8980  -10.2300    0.0000 C   0  0
   17.6120   -9.8170    0.0000 C   0  0
   17.6120   -8.9920    0.0000 O   0  0
   22.6130  -11.0550    0.0000 C   0  0
   23.3280  -11.4670    0.0000 C   0  0
   24.0420  -11.0550    0.0000 C   0  0
   24.7570  -11.4670    0.0000 C   0  0
   24.7570  -12.2920    0.0000 C   0  0
   25.4710  -12.7050    0.0000 C   0  0
   25.4710  -13.5300    0.0000 C   0  0
   24.7570  -13.9420    0.0000 C   0  0
   24.7570  -14.7670    0.0000 C   0  0
   24.0420  -15.1800    0.0000 C   0  0
   23.3280  -14.7670    0.0000 C   0  0
   22.6130  -15.1800    0.0000 C   0  0
   21.8990  -14.7670    0.0000 C   0  0
   21.8990  -13.9420    0.0000 C   0  0
   21.1840  -13.5300    0.0000 C   0  0
   21.1840  -12.7050    0.0000 C   0  0
   20.4700  -12.2920    0.0000 C   0  0
   20.4700  -11.4670    0.0000 C   0  0
   21.1840  -11.0550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08207

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14887

> <Molecular_Formula>
C44H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.515206

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   33.3930  -11.9840    0.0000 C   0  0
   33.3930  -12.8090    0.0000 C   0  0  1  0  0  0
   32.6780  -13.2220    0.0000 C   0  0
   34.1070  -11.5720    0.0000 O   0  0
   31.9640  -12.8090    0.0000 O   0  0
   34.1070  -13.2220    0.0000 O   0  0
   34.1070  -10.7470    0.0000 P   0  0
   33.2820  -10.7470    0.0000 O   0  0
   34.9320  -10.7470    0.0000 O   0  5
   34.1070   -9.9220    0.0000 O   0  0
   34.8220   -9.5090    0.0000 C   0  0
   34.8220   -8.6840    0.0000 C   0  0
   35.5360   -8.2720    0.0000 N   0  3
   35.9490   -8.9860    0.0000 C   0  0
   35.1240   -7.5570    0.0000 C   0  0
   36.2510   -7.8590    0.0000 C   0  0
   29.8200  -14.0470    0.0000 C   0  0
   29.1060  -14.4590    0.0000 C   0  0
   29.1060  -15.2840    0.0000 C   0  0
   28.3910  -15.6970    0.0000 C   0  0
   27.6770  -15.2840    0.0000 C   0  0
   26.9620  -15.6970    0.0000 C   0  0
   26.2480  -15.2840    0.0000 C   0  0
   26.2480  -14.4590    0.0000 C   0  0
   25.5340  -14.0470    0.0000 C   0  0
   25.5340  -13.2220    0.0000 C   0  0
   26.2480  -12.8090    0.0000 C   0  0
   26.9620  -13.2220    0.0000 C   0  0
   27.6770  -12.8090    0.0000 C   0  0
   28.3910  -13.2220    0.0000 C   0  0
   29.1060  -12.8090    0.0000 C   0  0
   29.8200  -13.2220    0.0000 C   0  0
   30.5350  -12.8090    0.0000 C   0  0
   31.2490  -13.2220    0.0000 C   0  0
   31.2490  -14.0470    0.0000 O   0  0
   48.3970  -13.2220    0.0000 C   0  0
   47.6820  -12.8090    0.0000 C   0  0
   46.9680  -13.2220    0.0000 C   0  0
   46.2530  -12.8090    0.0000 C   0  0
   45.5390  -13.2220    0.0000 C   0  0
   44.8240  -12.8090    0.0000 C   0  0
   44.1100  -13.2220    0.0000 C   0  0
   43.3950  -12.8090    0.0000 C   0  0
   42.6810  -13.2220    0.0000 C   0  0
   41.9660  -12.8090    0.0000 C   0  0
   41.2520  -13.2220    0.0000 C   0  0
   40.5370  -12.8090    0.0000 C   0  0
   39.8230  -13.2220    0.0000 C   0  0
   39.1080  -12.8090    0.0000 C   0  0
   38.3940  -13.2220    0.0000 C   0  0
   37.6800  -12.8090    0.0000 C   0  0
   36.9650  -13.2220    0.0000 C   0  0
   36.2510  -12.8090    0.0000 C   0  0
   35.5360  -13.2220    0.0000 C   0  0
   34.8220  -12.8090    0.0000 C   0  0
   34.8220  -11.9840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:0)

> <Source_Id>
HMDB08208

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14888

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.3320   -7.2140    0.0000 C   0  0
   32.3320   -6.3890    0.0000 C   0  0  1  0  0  0
   31.6170   -5.9760    0.0000 C   0  0
   31.6170   -7.6260    0.0000 O   0  0
   30.9030   -6.3890    0.0000 O   0  0
   33.0460   -5.9760    0.0000 O   0  0
   31.6170   -8.4510    0.0000 P   0  0
   32.4420   -8.4510    0.0000 O   0  0
   30.7920   -8.4510    0.0000 O   0  5
   31.6170   -9.2760    0.0000 O   0  0
   30.9030   -9.6890    0.0000 C   0  0
   30.9030  -10.5140    0.0000 C   0  0
   30.1880  -10.9260    0.0000 N   0  3
   29.7760  -10.2120    0.0000 C   0  0
   30.6010  -11.6400    0.0000 C   0  0
   29.4740  -11.3390    0.0000 C   0  0
   25.9020  -10.1010    0.0000 C   0  0
   25.1870   -9.6890    0.0000 C   0  0
   24.4730  -10.1010    0.0000 C   0  0
   23.7580   -9.6890    0.0000 C   0  0
   23.7580   -8.8640    0.0000 C   0  0
   23.0440   -8.4510    0.0000 C   0  0
   23.0440   -7.6260    0.0000 C   0  0
   23.7580   -7.2140    0.0000 C   0  0
   23.7580   -6.3890    0.0000 C   0  0
   24.4730   -5.9760    0.0000 C   0  0
   25.1870   -6.3890    0.0000 C   0  0
   25.9020   -5.9760    0.0000 C   0  0
   26.6160   -6.3890    0.0000 C   0  0
   27.3300   -5.9760    0.0000 C   0  0
   28.0450   -6.3890    0.0000 C   0  0
   28.7590   -5.9760    0.0000 C   0  0
   29.4740   -6.3890    0.0000 C   0  0
   30.1880   -5.9760    0.0000 C   0  0
   30.1880   -5.1510    0.0000 O   0  0
   38.7620   -1.0260    0.0000 C   0  0
   39.4760   -1.4390    0.0000 C   0  0
   39.4760   -2.2640    0.0000 C   0  0
   40.1910   -2.6760    0.0000 C   0  0
   40.1910   -3.5010    0.0000 C   0  0
   40.9050   -3.9140    0.0000 C   0  0
   40.9050   -4.7390    0.0000 C   0  0
   41.6200   -5.1510    0.0000 C   0  0
   41.6200   -5.9760    0.0000 C   0  0
   40.9050   -6.3890    0.0000 C   0  0
   40.1910   -5.9760    0.0000 C   0  0
   39.4760   -6.3890    0.0000 C   0  0
   38.7620   -5.9760    0.0000 C   0  0
   38.0480   -6.3890    0.0000 C   0  0
   37.3330   -5.9760    0.0000 C   0  0
   36.6190   -6.3890    0.0000 C   0  0
   35.9040   -5.9760    0.0000 C   0  0
   35.1900   -6.3890    0.0000 C   0  0
   34.4750   -5.9760    0.0000 C   0  0
   33.7610   -6.3890    0.0000 C   0  0
   33.7610   -7.2140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:1(11Z))

> <Source_Id>
HMDB08209

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14889

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   31.2860   -6.8770    0.0000 C   0  0
   31.2860   -6.0520    0.0000 C   0  0  1  0  0  0
   30.5710   -5.6400    0.0000 C   0  0
   30.5710   -7.2900    0.0000 O   0  0
   29.8560   -6.0520    0.0000 O   0  0
   32.0000   -5.6400    0.0000 O   0  0
   30.5710   -8.1140    0.0000 P   0  0
   31.3960   -8.1140    0.0000 O   0  0
   29.7460   -8.1140    0.0000 O   0  5
   30.5710   -8.9400    0.0000 O   0  0
   29.8560   -9.3520    0.0000 C   0  0
   29.8560  -10.1770    0.0000 C   0  0
   29.1420  -10.5900    0.0000 N   0  3
   28.7300   -9.8750    0.0000 C   0  0
   29.5540  -11.3040    0.0000 C   0  0
   28.4280  -11.0020    0.0000 C   0  0
   24.8550   -9.7640    0.0000 C   0  0
   24.1410   -9.3520    0.0000 C   0  0
   23.4260   -9.7640    0.0000 C   0  0
   22.7120   -9.3520    0.0000 C   0  0
   22.7120   -8.5270    0.0000 C   0  0
   21.9970   -8.1140    0.0000 C   0  0
   21.9970   -7.2900    0.0000 C   0  0
   22.7120   -6.8770    0.0000 C   0  0
   22.7120   -6.0520    0.0000 C   0  0
   23.4260   -5.6400    0.0000 C   0  0
   24.1410   -6.0520    0.0000 C   0  0
   24.8550   -5.6400    0.0000 C   0  0
   25.5700   -6.0520    0.0000 C   0  0
   26.2840   -5.6400    0.0000 C   0  0
   26.9990   -6.0520    0.0000 C   0  0
   27.7130   -5.6400    0.0000 C   0  0
   28.4280   -6.0520    0.0000 C   0  0
   29.1420   -5.6400    0.0000 C   0  0
   29.1420   -4.8140    0.0000 O   0  0
   37.7160   -3.1640    0.0000 C   0  0
   38.4300   -3.5770    0.0000 C   0  0
   39.1450   -3.1640    0.0000 C   0  0
   39.8590   -3.5770    0.0000 C   0  0
   40.5740   -3.1640    0.0000 C   0  0
   41.2880   -3.5770    0.0000 C   0  0
   41.2880   -4.4020    0.0000 C   0  0
   40.5740   -4.8140    0.0000 C   0  0
   40.5740   -5.6400    0.0000 C   0  0
   39.8590   -6.0520    0.0000 C   0  0
   39.1450   -5.6400    0.0000 C   0  0
   38.4300   -6.0520    0.0000 C   0  0
   37.7160   -5.6400    0.0000 C   0  0
   37.0010   -6.0520    0.0000 C   0  0
   36.2870   -5.6400    0.0000 C   0  0
   35.5720   -6.0520    0.0000 C   0  0
   34.8580   -5.6400    0.0000 C   0  0
   34.1430   -6.0520    0.0000 C   0  0
   33.4290   -5.6400    0.0000 C   0  0
   32.7140   -6.0520    0.0000 C   0  0
   32.7140   -6.8770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08210

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14890

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   20.2400   -8.5340    0.0000 C   0  0
   19.5260   -8.9460    0.0000 C   0  0  1  0  0  0
   18.8110   -8.5340    0.0000 C   0  0
   20.9550   -8.9460    0.0000 O   0  0
   18.0970   -8.9460    0.0000 O   0  0
   19.5260   -9.7710    0.0000 O   0  0
   21.6690   -8.5340    0.0000 P   0  0
   22.0820   -9.2480    0.0000 O   0  0
   21.2560   -7.8190    0.0000 O   0  5
   22.3840   -8.1210    0.0000 O   0  0
   23.0980   -8.5340    0.0000 C   0  0
   23.8120   -8.1210    0.0000 C   0  0
   24.5270   -8.5340    0.0000 N   0  3
   24.9390   -7.8190    0.0000 C   0  0
   25.2410   -8.9460    0.0000 C   0  0
   24.1140   -9.2480    0.0000 C   0  0
   13.0950  -12.6590    0.0000 C   0  0
   12.3810  -12.2460    0.0000 C   0  0
   11.6660  -12.6590    0.0000 C   0  0
   10.9520  -12.2460    0.0000 C   0  0
   10.9520  -11.4210    0.0000 C   0  0
   10.2380  -11.0090    0.0000 C   0  0
   10.2380  -10.1840    0.0000 C   0  0
   10.9520   -9.7710    0.0000 C   0  0
   10.9520   -8.9460    0.0000 C   0  0
   11.6660   -8.5340    0.0000 C   0  0
   12.3810   -8.9460    0.0000 C   0  0
   13.0950   -8.5340    0.0000 C   0  0
   13.8100   -8.9460    0.0000 C   0  0
   14.5240   -8.5340    0.0000 C   0  0
   15.2390   -8.9460    0.0000 C   0  0
   15.9530   -8.5340    0.0000 C   0  0
   16.6680   -8.9460    0.0000 C   0  0
   17.3820   -8.5340    0.0000 C   0  0
   17.3820   -7.7090    0.0000 O   0  0
   25.9560  -13.4840    0.0000 C   0  0
   25.2410  -13.8960    0.0000 C   0  0
   24.5270  -13.4840    0.0000 C   0  0
   23.8120  -13.8960    0.0000 C   0  0
   23.0980  -13.4840    0.0000 C   0  0
   22.3840  -13.8960    0.0000 C   0  0
   21.6690  -13.4840    0.0000 C   0  0
   20.9550  -13.8960    0.0000 C   0  0
   20.9550  -14.7210    0.0000 C   0  0
   20.2400  -15.1340    0.0000 C   0  0
   19.5260  -14.7210    0.0000 C   0  0
   18.8110  -15.1340    0.0000 C   0  0
   18.0970  -14.7210    0.0000 C   0  0
   18.0970  -13.8960    0.0000 C   0  0
   17.3820  -13.4840    0.0000 C   0  0
   17.3820  -12.6590    0.0000 C   0  0
   18.0970  -12.2460    0.0000 C   0  0
   18.0970  -11.4210    0.0000 C   0  0
   18.8110  -11.0090    0.0000 C   0  0
   18.8110  -10.1840    0.0000 C   0  0
   18.0970   -9.7710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08211

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14891

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.2140  -11.0840    0.0000 C   0  0
   32.2140  -11.9090    0.0000 C   0  0  1  0  0  0
   31.4990  -12.3210    0.0000 C   0  0
   32.9280  -10.6710    0.0000 O   0  0
   30.7850  -11.9090    0.0000 O   0  0
   32.9280  -12.3210    0.0000 O   0  0
   32.9280   -9.8460    0.0000 P   0  0
   32.1030   -9.8460    0.0000 O   0  0
   33.7530   -9.8460    0.0000 O   0  5
   32.9280   -9.0210    0.0000 O   0  0
   33.6430   -8.6090    0.0000 C   0  0
   33.6430   -7.7840    0.0000 C   0  0
   34.3570   -7.3710    0.0000 N   0  3
   34.7700   -8.0860    0.0000 C   0  0
   33.9440   -6.6570    0.0000 C   0  0
   35.0720   -6.9590    0.0000 C   0  0
   28.6410  -13.1460    0.0000 C   0  0
   27.9270  -13.5590    0.0000 C   0  0
   27.9270  -14.3840    0.0000 C   0  0
   27.2120  -14.7960    0.0000 C   0  0
   26.4980  -14.3840    0.0000 C   0  0
   25.7830  -14.7960    0.0000 C   0  0
   25.0690  -14.3840    0.0000 C   0  0
   25.0690  -13.5590    0.0000 C   0  0
   24.3540  -13.1460    0.0000 C   0  0
   24.3540  -12.3210    0.0000 C   0  0
   25.0690  -11.9090    0.0000 C   0  0
   25.7830  -12.3210    0.0000 C   0  0
   26.4980  -11.9090    0.0000 C   0  0
   27.2120  -12.3210    0.0000 C   0  0
   27.9270  -11.9090    0.0000 C   0  0
   28.6410  -12.3210    0.0000 C   0  0
   29.3560  -11.9090    0.0000 C   0  0
   30.0700  -12.3210    0.0000 C   0  0
   30.0700  -13.1460    0.0000 O   0  0
   36.5000  -11.0840    0.0000 C   0  0
   37.2150  -10.6710    0.0000 C   0  0
   37.2150   -9.8460    0.0000 C   0  0
   37.9290   -9.4340    0.0000 C   0  0
   37.9290   -8.6090    0.0000 C   0  0
   38.6440   -8.1960    0.0000 C   0  0
   39.3580   -8.6090    0.0000 C   0  0
   39.3580   -9.4340    0.0000 C   0  0
   40.0730   -9.8460    0.0000 C   0  0
   40.0730  -10.6710    0.0000 C   0  0
   39.3580  -11.0840    0.0000 C   0  0
   39.3580  -11.9090    0.0000 C   0  0
   38.6440  -12.3210    0.0000 C   0  0
   37.9290  -11.9090    0.0000 C   0  0
   37.2150  -12.3210    0.0000 C   0  0
   36.5000  -11.9090    0.0000 C   0  0
   35.7860  -12.3210    0.0000 C   0  0
   35.0720  -11.9090    0.0000 C   0  0
   34.3570  -12.3210    0.0000 C   0  0
   33.6430  -11.9090    0.0000 C   0  0
   33.6430  -11.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08212

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14892

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   21.2860   -8.7240    0.0000 C   0  0
   20.5710   -9.1370    0.0000 C   0  0  1  0  0  0
   19.8560   -8.7240    0.0000 C   0  0
   22.0000   -9.1370    0.0000 O   0  0
   19.1420   -9.1370    0.0000 O   0  0
   20.5710   -9.9620    0.0000 O   0  0
   22.7140   -8.7240    0.0000 P   0  0
   23.1270   -9.4390    0.0000 O   0  0
   22.3020   -8.0100    0.0000 O   0  5
   23.4290   -8.3120    0.0000 O   0  0
   24.1430   -8.7240    0.0000 C   0  0
   24.8580   -8.3120    0.0000 C   0  0
   25.5720   -8.7240    0.0000 N   0  3
   25.9850   -8.0100    0.0000 C   0  0
   26.2870   -9.1370    0.0000 C   0  0
   25.1600   -9.4390    0.0000 C   0  0
   14.1410  -12.8490    0.0000 C   0  0
   13.4260  -12.4370    0.0000 C   0  0
   12.7120  -12.8490    0.0000 C   0  0
   11.9970  -12.4370    0.0000 C   0  0
   11.9970  -11.6120    0.0000 C   0  0
   11.2830  -11.1990    0.0000 C   0  0
   11.2830  -10.3740    0.0000 C   0  0
   11.9970   -9.9620    0.0000 C   0  0
   11.9970   -9.1370    0.0000 C   0  0
   12.7120   -8.7240    0.0000 C   0  0
   13.4260   -9.1370    0.0000 C   0  0
   14.1410   -8.7240    0.0000 C   0  0
   14.8550   -9.1370    0.0000 C   0  0
   15.5700   -8.7240    0.0000 C   0  0
   16.2840   -9.1370    0.0000 C   0  0
   16.9990   -8.7240    0.0000 C   0  0
   17.7130   -9.1370    0.0000 C   0  0
   18.4280   -8.7240    0.0000 C   0  0
   18.4280   -7.8990    0.0000 O   0  0
   19.8560  -13.6740    0.0000 C   0  0
   19.8560  -12.8490    0.0000 C   0  0
   20.5710  -12.4370    0.0000 C   0  0
   21.2860  -12.8490    0.0000 C   0  0
   22.0000  -12.4370    0.0000 C   0  0
   22.7140  -12.8490    0.0000 C   0  0
   22.7140  -13.6740    0.0000 C   0  0
   22.0000  -14.0870    0.0000 C   0  0
   22.0000  -14.9120    0.0000 C   0  0
   21.2860  -15.3240    0.0000 C   0  0
   20.5710  -14.9120    0.0000 C   0  0
   19.8560  -15.3240    0.0000 C   0  0
   19.1420  -14.9120    0.0000 C   0  0
   19.1420  -14.0870    0.0000 C   0  0
   18.4280  -13.6740    0.0000 C   0  0
   18.4280  -12.8490    0.0000 C   0  0
   19.1420  -12.4370    0.0000 C   0  0
   19.1420  -11.6120    0.0000 C   0  0
   19.8560  -11.1990    0.0000 C   0  0
   19.8560  -10.3740    0.0000 C   0  0
   19.1420   -9.9620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08213

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14893

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.7630   -9.9950    0.0000 C   0  0
   32.7630  -10.8200    0.0000 C   0  0  1  0  0  0
   32.0490  -11.2330    0.0000 C   0  0
   33.4780   -9.5830    0.0000 O   0  0
   31.3340  -10.8200    0.0000 O   0  0
   33.4780  -11.2330    0.0000 O   0  0
   33.4780   -8.7580    0.0000 P   0  0
   32.6530   -8.7580    0.0000 O   0  0
   34.3030   -8.7580    0.0000 O   0  5
   33.4780   -7.9330    0.0000 O   0  0
   34.1920   -7.5200    0.0000 C   0  0
   34.1920   -6.6950    0.0000 C   0  0
   34.9060   -6.2830    0.0000 N   0  3
   35.3190   -6.9970    0.0000 C   0  0
   34.4940   -5.5680    0.0000 C   0  0
   35.6210   -5.8700    0.0000 C   0  0
   29.1910  -12.0580    0.0000 C   0  0
   28.4760  -12.4700    0.0000 C   0  0
   28.4760  -13.2950    0.0000 C   0  0
   27.7620  -13.7080    0.0000 C   0  0
   27.0470  -13.2950    0.0000 C   0  0
   26.3330  -13.7080    0.0000 C   0  0
   25.6180  -13.2950    0.0000 C   0  0
   25.6180  -12.4700    0.0000 C   0  0
   24.9040  -12.0580    0.0000 C   0  0
   24.9040  -11.2330    0.0000 C   0  0
   25.6180  -10.8200    0.0000 C   0  0
   26.3330  -11.2330    0.0000 C   0  0
   27.0470  -10.8200    0.0000 C   0  0
   27.7620  -11.2330    0.0000 C   0  0
   28.4760  -10.8200    0.0000 C   0  0
   29.1910  -11.2330    0.0000 C   0  0
   29.9050  -10.8200    0.0000 C   0  0
   30.6200  -11.2330    0.0000 C   0  0
   30.6200  -12.0580    0.0000 O   0  0
   36.3360   -8.7580    0.0000 C   0  0
   37.0500   -8.3450    0.0000 C   0  0
   37.0500   -7.5200    0.0000 C   0  0
   37.7640   -7.1080    0.0000 C   0  0
   38.4790   -7.5200    0.0000 C   0  0
   39.1930   -7.1080    0.0000 C   0  0
   39.9080   -7.5200    0.0000 C   0  0
   39.9080   -8.3450    0.0000 C   0  0
   40.6220   -8.7580    0.0000 C   0  0
   40.6220   -9.5830    0.0000 C   0  0
   39.9080   -9.9950    0.0000 C   0  0
   39.9080  -10.8200    0.0000 C   0  0
   39.1930  -11.2330    0.0000 C   0  0
   38.4790  -10.8200    0.0000 C   0  0
   37.7640  -11.2330    0.0000 C   0  0
   37.0500  -10.8200    0.0000 C   0  0
   36.3360  -11.2330    0.0000 C   0  0
   35.6210  -10.8200    0.0000 C   0  0
   34.9060  -11.2330    0.0000 C   0  0
   34.1920  -10.8200    0.0000 C   0  0
   34.1920   -9.9950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))
PC(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08214
HMDB08247

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14894

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   21.4100   -8.7030    0.0000 C   0  0
   20.6960   -9.1160    0.0000 C   0  0  1  0  0  0
   19.9810   -8.7030    0.0000 C   0  0
   22.1250   -9.1160    0.0000 O   0  0
   19.2670   -9.1160    0.0000 O   0  0
   20.6960   -9.9400    0.0000 O   0  0
   22.8390   -8.7030    0.0000 P   0  0
   23.2520   -9.4180    0.0000 O   0  0
   22.4270   -7.9890    0.0000 O   0  5
   23.5540   -8.2900    0.0000 O   0  0
   24.2680   -8.7030    0.0000 C   0  0
   24.9830   -8.2900    0.0000 C   0  0
   25.6970   -8.7030    0.0000 N   0  3
   26.1100   -7.9890    0.0000 C   0  0
   26.4120   -9.1160    0.0000 C   0  0
   25.2850   -9.4180    0.0000 C   0  0
   14.2660  -12.8280    0.0000 C   0  0
   13.5510  -12.4160    0.0000 C   0  0
   12.8370  -12.8280    0.0000 C   0  0
   12.1220  -12.4160    0.0000 C   0  0
   12.1220  -11.5900    0.0000 C   0  0
   11.4080  -11.1780    0.0000 C   0  0
   11.4080  -10.3530    0.0000 C   0  0
   12.1220   -9.9400    0.0000 C   0  0
   12.1220   -9.1160    0.0000 C   0  0
   12.8370   -8.7030    0.0000 C   0  0
   13.5510   -9.1160    0.0000 C   0  0
   14.2660   -8.7030    0.0000 C   0  0
   14.9800   -9.1160    0.0000 C   0  0
   15.6950   -8.7030    0.0000 C   0  0
   16.4090   -9.1160    0.0000 C   0  0
   17.1240   -8.7030    0.0000 C   0  0
   17.8380   -9.1160    0.0000 C   0  0
   18.5520   -8.7030    0.0000 C   0  0
   18.5520   -7.8780    0.0000 O   0  0
   20.6960  -12.4160    0.0000 C   0  0
   20.6960  -11.5900    0.0000 C   0  0
   21.4100  -11.1780    0.0000 C   0  0
   22.1250  -11.5900    0.0000 C   0  0
   22.1250  -12.4160    0.0000 C   0  0
   22.8390  -12.8280    0.0000 C   0  0
   22.8390  -13.6530    0.0000 C   0  0
   22.1250  -14.0660    0.0000 C   0  0
   22.1250  -14.8900    0.0000 C   0  0
   21.4100  -15.3030    0.0000 C   0  0
   20.6960  -14.8900    0.0000 C   0  0
   19.9810  -15.3030    0.0000 C   0  0
   19.2670  -14.8900    0.0000 C   0  0
   19.2670  -14.0660    0.0000 C   0  0
   18.5520  -13.6530    0.0000 C   0  0
   18.5520  -12.8280    0.0000 C   0  0
   19.2670  -12.4160    0.0000 C   0  0
   19.2670  -11.5900    0.0000 C   0  0
   19.9810  -11.1780    0.0000 C   0  0
   19.9810  -10.3530    0.0000 C   0  0
   19.2670   -9.9400    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08215

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14895

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   34.3940  -12.0090    0.0000 C   0  0
   34.3940  -12.8340    0.0000 C   0  0  1  0  0  0
   33.6790  -13.2470    0.0000 C   0  0
   35.1080  -11.5970    0.0000 O   0  0
   32.9650  -12.8340    0.0000 O   0  0
   35.1080  -13.2470    0.0000 O   0  0
   35.1080  -10.7720    0.0000 P   0  0
   34.2830  -10.7720    0.0000 O   0  0
   35.9330  -10.7720    0.0000 O   0  5
   35.1080   -9.9470    0.0000 O   0  0
   35.8220   -9.5340    0.0000 C   0  0
   35.8220   -8.7090    0.0000 C   0  0
   36.5370   -8.2970    0.0000 N   0  3
   36.9500   -9.0110    0.0000 C   0  0
   36.1240   -7.5820    0.0000 C   0  0
   37.2520   -7.8840    0.0000 C   0  0
   30.8210  -14.0720    0.0000 C   0  0
   30.1070  -14.4840    0.0000 C   0  0
   30.1070  -15.3090    0.0000 C   0  0
   29.3920  -15.7220    0.0000 C   0  0
   28.6780  -15.3090    0.0000 C   0  0
   27.9630  -15.7220    0.0000 C   0  0
   27.2490  -15.3090    0.0000 C   0  0
   27.2490  -14.4840    0.0000 C   0  0
   26.5340  -14.0720    0.0000 C   0  0
   26.5340  -13.2470    0.0000 C   0  0
   27.2490  -12.8340    0.0000 C   0  0
   27.9630  -13.2470    0.0000 C   0  0
   28.6780  -12.8340    0.0000 C   0  0
   29.3920  -13.2470    0.0000 C   0  0
   30.1070  -12.8340    0.0000 C   0  0
   30.8210  -13.2470    0.0000 C   0  0
   31.5360  -12.8340    0.0000 C   0  0
   32.2500  -13.2470    0.0000 C   0  0
   32.2500  -14.0720    0.0000 O   0  0
   52.2550  -13.2470    0.0000 C   0  0
   51.5410  -12.8340    0.0000 C   0  0
   50.8260  -13.2470    0.0000 C   0  0
   50.1120  -12.8340    0.0000 C   0  0
   49.3980  -13.2470    0.0000 C   0  0
   48.6830  -12.8340    0.0000 C   0  0
   47.9680  -13.2470    0.0000 C   0  0
   47.2540  -12.8340    0.0000 C   0  0
   46.5400  -13.2470    0.0000 C   0  0
   45.8250  -12.8340    0.0000 C   0  0
   45.1110  -13.2470    0.0000 C   0  0
   44.3960  -12.8340    0.0000 C   0  0
   43.6820  -13.2470    0.0000 C   0  0
   42.9670  -12.8340    0.0000 C   0  0
   42.2530  -13.2470    0.0000 C   0  0
   41.5380  -12.8340    0.0000 C   0  0
   40.8240  -13.2470    0.0000 C   0  0
   40.1090  -12.8340    0.0000 C   0  0
   39.3950  -13.2470    0.0000 C   0  0
   38.6800  -12.8340    0.0000 C   0  0
   37.9660  -13.2470    0.0000 C   0  0
   37.2520  -12.8340    0.0000 C   0  0
   36.5370  -13.2470    0.0000 C   0  0
   35.8220  -12.8340    0.0000 C   0  0
   35.8220  -12.0090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:0)
PC(18:3(9Z,12Z,15Z)/24:0)

> <Source_Id>
HMDB08216
HMDB08223

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14896

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.9160   -6.0280    0.0000 C   0  0
   31.9160   -5.2030    0.0000 C   0  0  1  0  0  0
   31.2010   -4.7910    0.0000 C   0  0
   31.2010   -6.4410    0.0000 O   0  0
   30.4870   -5.2030    0.0000 O   0  0
   32.6300   -4.7910    0.0000 O   0  0
   31.2010   -7.2660    0.0000 P   0  0
   32.0260   -7.2660    0.0000 O   0  0
   30.3760   -7.2660    0.0000 O   0  5
   31.2010   -8.0910    0.0000 O   0  0
   30.4870   -8.5030    0.0000 C   0  0
   30.4870   -9.3280    0.0000 C   0  0
   29.7720   -9.7410    0.0000 N   0  3
   29.3600   -9.0260    0.0000 C   0  0
   30.1850  -10.4550    0.0000 C   0  0
   29.0580  -10.1530    0.0000 C   0  0
   25.4860   -8.9160    0.0000 C   0  0
   24.7710   -8.5030    0.0000 C   0  0
   24.0560   -8.9160    0.0000 C   0  0
   23.3420   -8.5030    0.0000 C   0  0
   23.3420   -7.6780    0.0000 C   0  0
   22.6280   -7.2660    0.0000 C   0  0
   22.6280   -6.4410    0.0000 C   0  0
   23.3420   -6.0280    0.0000 C   0  0
   23.3420   -5.2030    0.0000 C   0  0
   24.0560   -4.7910    0.0000 C   0  0
   24.7710   -5.2030    0.0000 C   0  0
   25.4860   -4.7910    0.0000 C   0  0
   26.2000   -5.2030    0.0000 C   0  0
   26.9140   -4.7910    0.0000 C   0  0
   27.6290   -5.2030    0.0000 C   0  0
   28.3430   -4.7910    0.0000 C   0  0
   29.0580   -5.2030    0.0000 C   0  0
   29.7720   -4.7910    0.0000 C   0  0
   29.7720   -3.9660    0.0000 O   0  0
   39.7750    0.1590    0.0000 C   0  0
   40.4890   -0.2530    0.0000 C   0  0
   40.4890   -1.0780    0.0000 C   0  0
   41.2040   -1.4910    0.0000 C   0  0
   41.2040   -2.3160    0.0000 C   0  0
   41.9180   -2.7280    0.0000 C   0  0
   41.9180   -3.5530    0.0000 C   0  0
   42.6330   -3.9660    0.0000 C   0  0
   42.6330   -4.7910    0.0000 C   0  0
   41.9180   -5.2030    0.0000 C   0  0
   41.2040   -4.7910    0.0000 C   0  0
   40.4890   -5.2030    0.0000 C   0  0
   39.7750   -4.7910    0.0000 C   0  0
   39.0600   -5.2030    0.0000 C   0  0
   38.3460   -4.7910    0.0000 C   0  0
   37.6320   -5.2030    0.0000 C   0  0
   36.9170   -4.7910    0.0000 C   0  0
   36.2020   -5.2030    0.0000 C   0  0
   35.4880   -4.7910    0.0000 C   0  0
   34.7740   -5.2030    0.0000 C   0  0
   34.0590   -4.7910    0.0000 C   0  0
   33.3450   -5.2030    0.0000 C   0  0
   33.3450   -6.0280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:1(13Z))

> <Source_Id>
HMDB08217

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14897

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.5690   -6.5480    0.0000 C   0  0
   31.5690   -5.7230    0.0000 C   0  0  1  0  0  0
   30.8540   -5.3110    0.0000 C   0  0
   30.8540   -6.9610    0.0000 O   0  0
   30.1400   -5.7230    0.0000 O   0  0
   32.2830   -5.3110    0.0000 O   0  0
   30.8540   -7.7860    0.0000 P   0  0
   31.6790   -7.7860    0.0000 O   0  0
   30.0290   -7.7860    0.0000 O   0  5
   30.8540   -8.6110    0.0000 O   0  0
   30.1400   -9.0230    0.0000 C   0  0
   30.1400   -9.8480    0.0000 C   0  0
   29.4250  -10.2610    0.0000 N   0  3
   29.0130   -9.5460    0.0000 C   0  0
   29.8380  -10.9750    0.0000 C   0  0
   28.7110  -10.6730    0.0000 C   0  0
   25.1390   -9.4360    0.0000 C   0  0
   24.4240   -9.0230    0.0000 C   0  0
   23.7100   -9.4360    0.0000 C   0  0
   22.9950   -9.0230    0.0000 C   0  0
   22.9950   -8.1980    0.0000 C   0  0
   22.2810   -7.7860    0.0000 C   0  0
   22.2810   -6.9610    0.0000 C   0  0
   22.9950   -6.5480    0.0000 C   0  0
   22.9950   -5.7230    0.0000 C   0  0
   23.7100   -5.3110    0.0000 C   0  0
   24.4240   -5.7230    0.0000 C   0  0
   25.1390   -5.3110    0.0000 C   0  0
   25.8530   -5.7230    0.0000 C   0  0
   26.5680   -5.3110    0.0000 C   0  0
   27.2820   -5.7230    0.0000 C   0  0
   27.9960   -5.3110    0.0000 C   0  0
   28.7110   -5.7230    0.0000 C   0  0
   29.4250   -5.3110    0.0000 C   0  0
   29.4250   -4.4860    0.0000 O   0  0
   39.4280   -2.8360    0.0000 C   0  0
   40.1420   -3.2480    0.0000 C   0  0
   40.8570   -2.8360    0.0000 C   0  0
   41.5710   -3.2480    0.0000 C   0  0
   42.2860   -2.8360    0.0000 C   0  0
   43.0000   -3.2480    0.0000 C   0  0
   43.0000   -4.0730    0.0000 C   0  0
   42.2860   -4.4860    0.0000 C   0  0
   42.2860   -5.3110    0.0000 C   0  0
   41.5710   -5.7230    0.0000 C   0  0
   40.8570   -5.3110    0.0000 C   0  0
   40.1420   -5.7230    0.0000 C   0  0
   39.4280   -5.3110    0.0000 C   0  0
   38.7140   -5.7230    0.0000 C   0  0
   37.9990   -5.3110    0.0000 C   0  0
   37.2850   -5.7230    0.0000 C   0  0
   36.5700   -5.3110    0.0000 C   0  0
   35.8560   -5.7230    0.0000 C   0  0
   35.1410   -5.3110    0.0000 C   0  0
   34.4270   -5.7230    0.0000 C   0  0
   33.7120   -5.3110    0.0000 C   0  0
   32.9980   -5.7230    0.0000 C   0  0
   32.9980   -6.5480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))
PC(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08218
HMDB08251

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14898

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.6520   -6.5520    0.0000 C   0  0
   30.6520   -5.7270    0.0000 C   0  0  1  0  0  0
   29.9380   -5.3140    0.0000 C   0  0
   29.9380   -6.9640    0.0000 O   0  0
   29.2230   -5.7270    0.0000 O   0  0
   31.3670   -5.3140    0.0000 O   0  0
   29.9380   -7.7890    0.0000 P   0  0
   30.7630   -7.7890    0.0000 O   0  0
   29.1130   -7.7890    0.0000 O   0  5
   29.9380   -8.6140    0.0000 O   0  0
   29.2230   -9.0270    0.0000 C   0  0
   29.2230   -9.8520    0.0000 C   0  0
   28.5090  -10.2640    0.0000 N   0  3
   28.0960   -9.5500    0.0000 C   0  0
   28.9210  -10.9790    0.0000 C   0  0
   27.7940  -10.6770    0.0000 C   0  0
   24.2220   -9.4390    0.0000 C   0  0
   23.5070   -9.0270    0.0000 C   0  0
   22.7930   -9.4390    0.0000 C   0  0
   22.0780   -9.0270    0.0000 C   0  0
   22.0780   -8.2020    0.0000 C   0  0
   21.3640   -7.7890    0.0000 C   0  0
   21.3640   -6.9640    0.0000 C   0  0
   22.0780   -6.5520    0.0000 C   0  0
   22.0780   -5.7270    0.0000 C   0  0
   22.7930   -5.3140    0.0000 C   0  0
   23.5070   -5.7270    0.0000 C   0  0
   24.2220   -5.3140    0.0000 C   0  0
   24.9360   -5.7270    0.0000 C   0  0
   25.6510   -5.3140    0.0000 C   0  0
   26.3650   -5.7270    0.0000 C   0  0
   27.0800   -5.3140    0.0000 C   0  0
   27.7940   -5.7270    0.0000 C   0  0
   28.5090   -5.3140    0.0000 C   0  0
   28.5090   -4.4890    0.0000 O   0  0
   36.3680   -4.0770    0.0000 C   0  0
   35.6530   -4.4890    0.0000 C   0  0
   34.9390   -4.0770    0.0000 C   0  0
   34.9390   -3.2520    0.0000 C   0  0
   34.2240   -2.8390    0.0000 C   0  0
   34.2240   -2.0140    0.0000 C   0  0
   34.9390   -1.6020    0.0000 C   0  0
   35.6530   -2.0140    0.0000 C   0  0
   36.3680   -1.6020    0.0000 C   0  0
   37.0820   -2.0140    0.0000 C   0  0
   37.0820   -2.8390    0.0000 C   0  0
   37.7970   -3.2520    0.0000 C   0  0
   37.7970   -4.0770    0.0000 C   0  0
   37.0820   -4.4890    0.0000 C   0  0
   37.0820   -5.3140    0.0000 C   0  0
   36.3680   -5.7270    0.0000 C   0  0
   35.6530   -5.3140    0.0000 C   0  0
   34.9390   -5.7270    0.0000 C   0  0
   34.2240   -5.3140    0.0000 C   0  0
   33.5100   -5.7270    0.0000 C   0  0
   32.7960   -5.3140    0.0000 C   0  0
   32.0810   -5.7270    0.0000 C   0  0
   32.0810   -6.5520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08219

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14899

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.3430   -8.4990    0.0000 C   0  0
   19.6290   -8.9120    0.0000 C   0  0  1  0  0  0
   18.9140   -8.4990    0.0000 C   0  0
   21.0580   -8.9120    0.0000 O   0  0
   18.2000   -8.9120    0.0000 O   0  0
   19.6290   -9.7370    0.0000 O   0  0
   21.7720   -8.4990    0.0000 P   0  0
   22.1850   -9.2140    0.0000 O   0  0
   21.3600   -7.7850    0.0000 O   0  5
   22.4870   -8.0870    0.0000 O   0  0
   23.2010   -8.4990    0.0000 C   0  0
   23.9160   -8.0870    0.0000 C   0  0
   24.6300   -8.4990    0.0000 N   0  3
   25.0430   -7.7850    0.0000 C   0  0
   25.3450   -8.9120    0.0000 C   0  0
   24.2180   -9.2140    0.0000 C   0  0
   13.1990  -12.6240    0.0000 C   0  0
   12.4840  -12.2120    0.0000 C   0  0
   11.7700  -12.6240    0.0000 C   0  0
   11.0550  -12.2120    0.0000 C   0  0
   11.0550  -11.3870    0.0000 C   0  0
   10.3410  -10.9740    0.0000 C   0  0
   10.3410  -10.1490    0.0000 C   0  0
   11.0550   -9.7370    0.0000 C   0  0
   11.0550   -8.9120    0.0000 C   0  0
   11.7700   -8.4990    0.0000 C   0  0
   12.4840   -8.9120    0.0000 C   0  0
   13.1990   -8.4990    0.0000 C   0  0
   13.9130   -8.9120    0.0000 C   0  0
   14.6280   -8.4990    0.0000 C   0  0
   15.3420   -8.9120    0.0000 C   0  0
   16.0560   -8.4990    0.0000 C   0  0
   16.7710   -8.9120    0.0000 C   0  0
   17.4850   -8.4990    0.0000 C   0  0
   17.4850   -7.6740    0.0000 O   0  0
   23.9160  -14.6870    0.0000 C   0  0
   23.2010  -15.0990    0.0000 C   0  0
   23.2010  -15.9240    0.0000 C   0  0
   22.4870  -16.3370    0.0000 C   0  0
   22.4870  -17.1620    0.0000 C   0  0
   21.7720  -17.5740    0.0000 C   0  0
   21.0580  -17.1620    0.0000 C   0  0
   21.0580  -16.3370    0.0000 C   0  0
   20.3430  -15.9240    0.0000 C   0  0
   20.3430  -15.0990    0.0000 C   0  0
   21.0580  -14.6870    0.0000 C   0  0
   21.0580  -13.8620    0.0000 C   0  0
   21.7720  -13.4490    0.0000 C   0  0
   22.4870  -13.8620    0.0000 C   0  0
   23.2010  -13.4490    0.0000 C   0  0
   23.2010  -12.6240    0.0000 C   0  0
   22.4870  -12.2120    0.0000 C   0  0
   21.7720  -12.6240    0.0000 C   0  0
   21.0580  -12.2120    0.0000 C   0  0
   21.0580  -11.3870    0.0000 C   0  0
   20.3430  -10.9740    0.0000 C   0  0
   20.3430  -10.1490    0.0000 C   0  0
   21.0580   -9.7370    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08220

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14900

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.9700   -7.2850    0.0000 C   0  0
   30.9700   -6.4600    0.0000 C   0  0  1  0  0  0
   30.2560   -6.0470    0.0000 C   0  0
   30.2560   -7.6970    0.0000 O   0  0
   29.5410   -6.4600    0.0000 O   0  0
   31.6850   -6.0470    0.0000 O   0  0
   30.2560   -8.5220    0.0000 P   0  0
   31.0810   -8.5220    0.0000 O   0  0
   29.4310   -8.5220    0.0000 O   0  5
   30.2560   -9.3470    0.0000 O   0  0
   29.5410   -9.7600    0.0000 C   0  0
   29.5410  -10.5850    0.0000 C   0  0
   28.8270  -10.9970    0.0000 N   0  3
   28.4140  -10.2830    0.0000 C   0  0
   29.2390  -11.7120    0.0000 C   0  0
   28.1120  -11.4100    0.0000 C   0  0
   24.5400  -10.1720    0.0000 C   0  0
   23.8260   -9.7600    0.0000 C   0  0
   23.1110  -10.1720    0.0000 C   0  0
   22.3960   -9.7600    0.0000 C   0  0
   22.3960   -8.9350    0.0000 C   0  0
   21.6820   -8.5220    0.0000 C   0  0
   21.6820   -7.6970    0.0000 C   0  0
   22.3960   -7.2850    0.0000 C   0  0
   22.3960   -6.4600    0.0000 C   0  0
   23.1110   -6.0470    0.0000 C   0  0
   23.8260   -6.4600    0.0000 C   0  0
   24.5400   -6.0470    0.0000 C   0  0
   25.2540   -6.4600    0.0000 C   0  0
   25.9690   -6.0470    0.0000 C   0  0
   26.6830   -6.4600    0.0000 C   0  0
   27.3980   -6.0470    0.0000 C   0  0
   28.1120   -6.4600    0.0000 C   0  0
   28.8270   -6.0470    0.0000 C   0  0
   28.8270   -5.2220    0.0000 O   0  0
   35.2570   -4.8100    0.0000 C   0  0
   34.5420   -5.2220    0.0000 C   0  0
   33.8280   -4.8100    0.0000 C   0  0
   33.8280   -3.9850    0.0000 C   0  0
   34.5420   -3.5720    0.0000 C   0  0
   34.5420   -2.7470    0.0000 C   0  0
   35.2570   -2.3350    0.0000 C   0  0
   35.9720   -2.7470    0.0000 C   0  0
   36.6860   -2.3350    0.0000 C   0  0
   37.4000   -2.7470    0.0000 C   0  0
   37.4000   -3.5720    0.0000 C   0  0
   38.1150   -3.9850    0.0000 C   0  0
   38.1150   -4.8100    0.0000 C   0  0
   37.4000   -5.2220    0.0000 C   0  0
   37.4000   -6.0470    0.0000 C   0  0
   36.6860   -6.4600    0.0000 C   0  0
   35.9720   -6.0470    0.0000 C   0  0
   35.2570   -6.4600    0.0000 C   0  0
   34.5420   -6.0470    0.0000 C   0  0
   33.8280   -6.4600    0.0000 C   0  0
   33.1140   -6.0470    0.0000 C   0  0
   32.3990   -6.4600    0.0000 C   0  0
   32.3990   -7.2850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08221

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14901

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.9290   -8.1600    0.0000 C   0  0
   19.2140   -8.5730    0.0000 C   0  0  1  0  0  0
   18.5000   -8.1600    0.0000 C   0  0
   20.6430   -8.5730    0.0000 O   0  0
   17.7850   -8.5730    0.0000 O   0  0
   19.2140   -9.3980    0.0000 O   0  0
   21.3580   -8.1600    0.0000 P   0  0
   21.7700   -8.8750    0.0000 O   0  0
   20.9450   -7.4460    0.0000 O   0  5
   22.0720   -7.7480    0.0000 O   0  0
   22.7860   -8.1600    0.0000 C   0  0
   23.5010   -7.7480    0.0000 C   0  0
   24.2150   -8.1600    0.0000 N   0  3
   24.6280   -7.4460    0.0000 C   0  0
   24.9300   -8.5730    0.0000 C   0  0
   23.8030   -8.8750    0.0000 C   0  0
   12.7840  -12.2850    0.0000 C   0  0
   12.0690  -11.8730    0.0000 C   0  0
   11.3550  -12.2850    0.0000 C   0  0
   10.6400  -11.8730    0.0000 C   0  0
   10.6400  -11.0480    0.0000 C   0  0
    9.9260  -10.6350    0.0000 C   0  0
    9.9260   -9.8100    0.0000 C   0  0
   10.6400   -9.3980    0.0000 C   0  0
   10.6400   -8.5730    0.0000 C   0  0
   11.3550   -8.1600    0.0000 C   0  0
   12.0690   -8.5730    0.0000 C   0  0
   12.7840   -8.1600    0.0000 C   0  0
   13.4980   -8.5730    0.0000 C   0  0
   14.2130   -8.1600    0.0000 C   0  0
   14.9270   -8.5730    0.0000 C   0  0
   15.6420   -8.1600    0.0000 C   0  0
   16.3560   -8.5730    0.0000 C   0  0
   17.0710   -8.1600    0.0000 C   0  0
   17.0710   -7.3350    0.0000 O   0  0
   24.2150  -15.5850    0.0000 C   0  0
   23.5010  -15.9980    0.0000 C   0  0
   23.5010  -16.8230    0.0000 C   0  0
   22.7860  -17.2350    0.0000 C   0  0
   22.0720  -16.8230    0.0000 C   0  0
   21.3580  -17.2350    0.0000 C   0  0
   20.6430  -16.8230    0.0000 C   0  0
   20.6430  -15.9980    0.0000 C   0  0
   19.9290  -15.5850    0.0000 C   0  0
   19.9290  -14.7600    0.0000 C   0  0
   20.6430  -14.3480    0.0000 C   0  0
   20.6430  -13.5230    0.0000 C   0  0
   21.3580  -13.1100    0.0000 C   0  0
   22.0720  -13.5230    0.0000 C   0  0
   22.7860  -13.1100    0.0000 C   0  0
   22.7860  -12.2850    0.0000 C   0  0
   22.0720  -11.8730    0.0000 C   0  0
   21.3580  -12.2850    0.0000 C   0  0
   20.6430  -11.8730    0.0000 C   0  0
   20.6430  -11.0480    0.0000 C   0  0
   19.9290  -10.6350    0.0000 C   0  0
   19.9290   -9.8100    0.0000 C   0  0
   20.6430   -9.3980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08222

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14902

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   32.4240   -5.9670    0.0000 C   0  0
   32.4240   -5.1420    0.0000 C   0  0  1  0  0  0
   31.7100   -4.7300    0.0000 C   0  0
   31.7100   -6.3800    0.0000 O   0  0
   30.9950   -5.1420    0.0000 O   0  0
   33.1380   -4.7300    0.0000 O   0  0
   31.7100   -7.2050    0.0000 P   0  0
   32.5340   -7.2050    0.0000 O   0  0
   30.8840   -7.2050    0.0000 O   0  5
   31.7100   -8.0300    0.0000 O   0  0
   30.9950   -8.4420    0.0000 C   0  0
   30.9950   -9.2670    0.0000 C   0  0
   30.2800   -9.6800    0.0000 N   0  3
   29.8680   -8.9650    0.0000 C   0  0
   30.6930  -10.3940    0.0000 C   0  0
   29.5660  -10.0920    0.0000 C   0  0
   25.9940   -8.8550    0.0000 C   0  0
   25.2790   -8.4420    0.0000 C   0  0
   24.5650   -8.8550    0.0000 C   0  0
   23.8500   -8.4420    0.0000 C   0  0
   23.8500   -7.6170    0.0000 C   0  0
   23.1360   -7.2050    0.0000 C   0  0
   23.1360   -6.3800    0.0000 C   0  0
   23.8500   -5.9670    0.0000 C   0  0
   23.8500   -5.1420    0.0000 C   0  0
   24.5650   -4.7300    0.0000 C   0  0
   25.2790   -5.1420    0.0000 C   0  0
   25.9940   -4.7300    0.0000 C   0  0
   26.7080   -5.1420    0.0000 C   0  0
   27.4230   -4.7300    0.0000 C   0  0
   28.1370   -5.1420    0.0000 C   0  0
   28.8520   -4.7300    0.0000 C   0  0
   29.5660   -5.1420    0.0000 C   0  0
   30.2800   -4.7300    0.0000 C   0  0
   30.2800   -3.9050    0.0000 O   0  0
   41.7120    0.2200    0.0000 C   0  0
   42.4270   -0.1920    0.0000 C   0  0
   42.4270   -1.0170    0.0000 C   0  0
   43.1410   -1.4300    0.0000 C   0  0
   43.1410   -2.2550    0.0000 C   0  0
   43.8560   -2.6670    0.0000 C   0  0
   43.8560   -3.4920    0.0000 C   0  0
   44.5700   -3.9050    0.0000 C   0  0
   44.5700   -4.7300    0.0000 C   0  0
   43.8560   -5.1420    0.0000 C   0  0
   43.1410   -4.7300    0.0000 C   0  0
   42.4270   -5.1420    0.0000 C   0  0
   41.7120   -4.7300    0.0000 C   0  0
   40.9980   -5.1420    0.0000 C   0  0
   40.2830   -4.7300    0.0000 C   0  0
   39.5690   -5.1420    0.0000 C   0  0
   38.8540   -4.7300    0.0000 C   0  0
   38.1400   -5.1420    0.0000 C   0  0
   37.4250   -4.7300    0.0000 C   0  0
   36.7110   -5.1420    0.0000 C   0  0
   35.9960   -4.7300    0.0000 C   0  0
   35.2820   -5.1420    0.0000 C   0  0
   34.5670   -4.7300    0.0000 C   0  0
   33.8530   -5.1420    0.0000 C   0  0
   33.8530   -5.9670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/24:1(15Z))

> <Source_Id>
HMDB08224

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14903

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   21.2410   -8.8890    0.0000 C   0  0
   20.5270   -9.3010    0.0000 C   0  0
   19.8120   -8.8890    0.0000 C   0  0
   21.9560   -9.3010    0.0000 O   0  0
   19.0980   -9.3010    0.0000 O   0  0
   20.5270  -10.1260    0.0000 O   0  0
   22.6700   -8.8890    0.0000 P   0  0
   23.0830   -9.6030    0.0000 O   0  0
   22.2580   -8.1740    0.0000 O   0  5
   23.3850   -8.4760    0.0000 O   0  0
   24.0990   -8.8890    0.0000 C   0  0
   24.8140   -8.4760    0.0000 C   0  0
   25.5280   -8.8890    0.0000 N   0  3
   25.9400   -8.1740    0.0000 C   0  0
   26.2420   -9.3010    0.0000 C   0  0
   25.1160   -9.6030    0.0000 C   0  0
   14.0960  -13.0140    0.0000 C   0  0
   13.3820  -12.6010    0.0000 C   0  0
   12.6680  -13.0140    0.0000 C   0  0
   11.9530  -12.6010    0.0000 C   0  0
   11.9530  -11.7760    0.0000 C   0  0
   11.2390  -11.3640    0.0000 C   0  0
   11.2390  -10.5390    0.0000 C   0  0
   11.9530  -10.1260    0.0000 C   0  0
   11.9530   -9.3010    0.0000 C   0  0
   12.6680   -8.8890    0.0000 C   0  0
   13.3820   -9.3010    0.0000 C   0  0
   14.0960   -8.8890    0.0000 C   0  0
   14.8110   -9.3010    0.0000 C   0  0
   15.5250   -8.8890    0.0000 C   0  0
   16.2400   -9.3010    0.0000 C   0  0
   16.9540   -8.8890    0.0000 C   0  0
   17.6690   -9.3010    0.0000 C   0  0
   18.3830   -8.8890    0.0000 C   0  0
   18.3830   -8.0640    0.0000 O   0  0
   19.8120  -10.5390    0.0000 C   0  0
   19.8120  -11.3640    0.0000 C   0  0
   20.5270  -11.7760    0.0000 C   0  0
   20.5270  -12.6010    0.0000 C   0  0
   21.2410  -13.0140    0.0000 C   0  0
   21.2410  -13.8390    0.0000 C   0  0
   21.9560  -14.2510    0.0000 C   0  0
   21.9560  -15.0760    0.0000 C   0  0
   22.6700  -15.4890    0.0000 C   0  0
   22.6700  -16.3140    0.0000 C   0  0
   23.3850  -16.7260    0.0000 C   0  0
   23.3850  -17.5510    0.0000 C   0  0
   24.0990  -17.9640    0.0000 C   0  0
   24.0990  -18.7890    0.0000 C   0  0
   24.8140  -19.2010    0.0000 C   0  0
   24.8140  -20.0260    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/dm16:0)

> <Source_Id>
HMDB08225

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14904

> <Molecular_Formula>
C42H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.551591

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.6230   -8.7290    0.0000 C   0  0
   18.9090   -9.1420    0.0000 C   0  0
   18.1940   -8.7290    0.0000 C   0  0
   20.3380   -9.1420    0.0000 O   0  0
   17.4800   -9.1420    0.0000 O   0  0
   18.9090   -9.9670    0.0000 O   0  0
   21.0520   -8.7290    0.0000 P   0  0
   21.4650   -9.4440    0.0000 O   0  0
   20.6400   -8.0150    0.0000 O   0  5
   21.7670   -8.3170    0.0000 O   0  0
   22.4810   -8.7290    0.0000 C   0  0
   23.1960   -8.3170    0.0000 C   0  0
   23.9100   -8.7290    0.0000 N   0  3
   24.3230   -8.0150    0.0000 C   0  0
   24.6250   -9.1420    0.0000 C   0  0
   23.4980   -9.4440    0.0000 C   0  0
   12.4790  -12.8540    0.0000 C   0  0
   11.7640  -12.4420    0.0000 C   0  0
   11.0500  -12.8540    0.0000 C   0  0
   10.3350  -12.4420    0.0000 C   0  0
   10.3350  -11.6170    0.0000 C   0  0
    9.6210  -11.2040    0.0000 C   0  0
    9.6210  -10.3790    0.0000 C   0  0
   10.3350   -9.9670    0.0000 C   0  0
   10.3350   -9.1420    0.0000 C   0  0
   11.0500   -8.7290    0.0000 C   0  0
   11.7640   -9.1420    0.0000 C   0  0
   12.4790   -8.7290    0.0000 C   0  0
   13.1930   -9.1420    0.0000 C   0  0
   13.9080   -8.7290    0.0000 C   0  0
   14.6220   -9.1420    0.0000 C   0  0
   15.3370   -8.7290    0.0000 C   0  0
   16.0510   -9.1420    0.0000 C   0  0
   16.7660   -8.7290    0.0000 C   0  0
   16.7660   -7.9040    0.0000 O   0  0
   18.1940  -10.3790    0.0000 C   0  0
   18.1940  -11.2040    0.0000 C   0  0
   18.9090  -11.6170    0.0000 C   0  0
   18.9090  -12.4420    0.0000 C   0  0
   19.6230  -12.8540    0.0000 C   0  0
   19.6230  -13.6790    0.0000 C   0  0
   20.3380  -14.0920    0.0000 C   0  0
   20.3380  -14.9170    0.0000 C   0  0
   21.0520  -15.3290    0.0000 C   0  0
   21.0520  -16.1540    0.0000 C   0  0
   21.7670  -16.5670    0.0000 C   0  0
   21.7670  -17.3920    0.0000 C   0  0
   22.4810  -17.8040    0.0000 C   0  0
   22.4810  -18.6290    0.0000 C   0  0
   23.1960  -19.0420    0.0000 C   0  0
   23.1960  -19.8670    0.0000 C   0  0
   23.9100  -20.2790    0.0000 C   0  0
   23.9100  -21.1040    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/dm18:0)

> <Source_Id>
HMDB08226

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14905

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.2490   -9.5530    0.0000 C   0  0
   18.5350   -9.9660    0.0000 C   0  0
   17.8200   -9.5530    0.0000 C   0  0
   19.9640   -9.9660    0.0000 O   0  0
   17.1060   -9.9660    0.0000 O   0  0
   18.5350  -10.7900    0.0000 O   0  0
   20.6780   -9.5530    0.0000 P   0  0
   21.0910  -10.2680    0.0000 O   0  0
   20.2660   -8.8380    0.0000 O   0  5
   21.3930   -9.1400    0.0000 O   0  0
   22.1070   -9.5530    0.0000 C   0  0
   22.8220   -9.1400    0.0000 C   0  0
   23.5360   -9.5530    0.0000 N   0  3
   23.9490   -8.8380    0.0000 C   0  0
   24.2510   -9.9660    0.0000 C   0  0
   23.1240  -10.2680    0.0000 C   0  0
   12.1050  -13.6780    0.0000 C   0  0
   11.3900  -13.2660    0.0000 C   0  0
   10.6760  -13.6780    0.0000 C   0  0
    9.9610  -13.2660    0.0000 C   0  0
    9.9610  -12.4400    0.0000 C   0  0
    9.2470  -12.0280    0.0000 C   0  0
    9.2470  -11.2030    0.0000 C   0  0
    9.9610  -10.7900    0.0000 C   0  0
    9.9610   -9.9660    0.0000 C   0  0
   10.6760   -9.5530    0.0000 C   0  0
   11.3900   -9.9660    0.0000 C   0  0
   12.1050   -9.5530    0.0000 C   0  0
   12.8190   -9.9660    0.0000 C   0  0
   13.5340   -9.5530    0.0000 C   0  0
   14.2480   -9.9660    0.0000 C   0  0
   14.9630   -9.5530    0.0000 C   0  0
   15.6770   -9.9660    0.0000 C   0  0
   16.3920   -9.5530    0.0000 C   0  0
   16.3920   -8.7280    0.0000 O   0  0
   17.8200  -11.2030    0.0000 C   0  0
   17.8200  -12.0280    0.0000 C   0  0
   18.5350  -12.4400    0.0000 C   0  0
   19.2490  -12.0280    0.0000 C   0  0
   19.9640  -12.4400    0.0000 C   0  0
   20.6780  -12.0280    0.0000 C   0  0
   21.3930  -12.4400    0.0000 C   0  0
   22.1070  -12.0280    0.0000 C   0  0
   22.8220  -12.4400    0.0000 C   0  0
   23.5360  -12.0280    0.0000 C   0  0
   24.2510  -12.4400    0.0000 C   0  0
   24.2510  -13.2660    0.0000 C   0  0
   23.5360  -13.6780    0.0000 C   0  0
   22.8220  -13.2660    0.0000 C   0  0
   22.1070  -13.6780    0.0000 C   0  0
   21.3930  -13.2660    0.0000 C   0  0
   20.6780  -13.6780    0.0000 C   0  0
   19.9640  -13.2660    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/dm18:1(11Z))

> <Source_Id>
HMDB08227

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14906

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.9430   -8.8060    0.0000 C   0  0
   19.2290   -9.2180    0.0000 C   0  0
   18.5140   -8.8060    0.0000 C   0  0
   20.6580   -9.2180    0.0000 O   0  0
   17.8000   -9.2180    0.0000 O   0  0
   19.2290  -10.0430    0.0000 O   0  0
   21.3720   -8.8060    0.0000 P   0  0
   21.7850   -9.5200    0.0000 O   0  0
   20.9600   -8.0910    0.0000 O   0  5
   22.0870   -8.3930    0.0000 O   0  0
   22.8010   -8.8060    0.0000 C   0  0
   23.5160   -8.3930    0.0000 C   0  0
   24.2300   -8.8060    0.0000 N   0  3
   24.6430   -8.0910    0.0000 C   0  0
   24.9450   -9.2180    0.0000 C   0  0
   23.8180   -9.5200    0.0000 C   0  0
   12.7990  -12.9310    0.0000 C   0  0
   12.0840  -12.5180    0.0000 C   0  0
   11.3700  -12.9310    0.0000 C   0  0
   10.6550  -12.5180    0.0000 C   0  0
   10.6550  -11.6930    0.0000 C   0  0
    9.9410  -11.2810    0.0000 C   0  0
    9.9410  -10.4560    0.0000 C   0  0
   10.6550  -10.0430    0.0000 C   0  0
   10.6550   -9.2180    0.0000 C   0  0
   11.3700   -8.8060    0.0000 C   0  0
   12.0840   -9.2180    0.0000 C   0  0
   12.7990   -8.8060    0.0000 C   0  0
   13.5130   -9.2180    0.0000 C   0  0
   14.2280   -8.8060    0.0000 C   0  0
   14.9420   -9.2180    0.0000 C   0  0
   15.6570   -8.8060    0.0000 C   0  0
   16.3710   -9.2180    0.0000 C   0  0
   17.0860   -8.8060    0.0000 C   0  0
   17.0860   -7.9810    0.0000 O   0  0
   18.5140  -10.4560    0.0000 C   0  0
   18.5140  -11.2810    0.0000 C   0  0
   19.2290  -11.6930    0.0000 C   0  0
   19.9430  -11.2810    0.0000 C   0  0
   20.6580  -11.6930    0.0000 C   0  0
   21.3720  -11.2810    0.0000 C   0  0
   22.0870  -11.6930    0.0000 C   0  0
   22.8010  -11.2810    0.0000 C   0  0
   23.5160  -11.6930    0.0000 C   0  0
   23.5160  -12.5180    0.0000 C   0  0
   22.8010  -12.9310    0.0000 C   0  0
   22.0870  -12.5180    0.0000 C   0  0
   21.3720  -12.9310    0.0000 C   0  0
   20.6580  -12.5180    0.0000 C   0  0
   19.9430  -12.9310    0.0000 C   0  0
   19.2290  -12.5180    0.0000 C   0  0
   18.5140  -12.9310    0.0000 C   0  0
   17.8000  -12.5180    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:3(9Z,12Z,15Z)/dm18:1(9Z))

> <Source_Id>
HMDB08228

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:3(9Z,12Z,15Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14907

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   24.2880  -10.1850    0.0000 C   0  0
   24.2880  -11.0100    0.0000 C   0  0  1  0  0  0
   23.5730  -11.4230    0.0000 C   0  0
   25.0020   -9.7730    0.0000 O   0  0
   22.8590  -11.0100    0.0000 O   0  0
   25.0020  -11.4230    0.0000 O   0  0
   25.0020   -8.9480    0.0000 P   0  0
   24.1770   -8.9480    0.0000 O   0  0
   25.8270   -8.9480    0.0000 O   0  5
   25.0020   -8.1230    0.0000 O   0  0
   25.7170   -7.7100    0.0000 C   0  0
   25.7170   -6.8850    0.0000 C   0  0
   26.4310   -6.4730    0.0000 N   0  3
   26.8440   -7.1870    0.0000 C   0  0
   26.0190   -5.7580    0.0000 C   0  0
   27.1460   -6.0600    0.0000 C   0  0
   21.4300  -13.4850    0.0000 C   0  0
   20.7150  -13.8980    0.0000 C   0  0
   20.7150  -14.7230    0.0000 C   0  0
   20.0010  -15.1350    0.0000 C   0  0
   19.2860  -14.7230    0.0000 C   0  0
   18.5720  -15.1350    0.0000 C   0  0
   17.8570  -14.7230    0.0000 C   0  0
   17.8570  -13.8980    0.0000 C   0  0
   17.1430  -13.4850    0.0000 C   0  0
   17.1430  -12.6600    0.0000 C   0  0
   17.8570  -12.2480    0.0000 C   0  0
   17.8570  -11.4230    0.0000 C   0  0
   18.5720  -11.0100    0.0000 C   0  0
   19.2860  -11.4230    0.0000 C   0  0
   20.0010  -11.0100    0.0000 C   0  0
   20.7150  -11.4230    0.0000 C   0  0
   21.4300  -11.0100    0.0000 C   0  0
   22.1440  -11.4230    0.0000 C   0  0
   22.1440  -12.2480    0.0000 O   0  0
   35.0050  -11.4230    0.0000 C   0  0
   34.2900  -11.0100    0.0000 C   0  0
   33.5760  -11.4230    0.0000 C   0  0
   32.8610  -11.0100    0.0000 C   0  0
   32.1470  -11.4230    0.0000 C   0  0
   31.4320  -11.0100    0.0000 C   0  0
   30.7180  -11.4230    0.0000 C   0  0
   30.0030  -11.0100    0.0000 C   0  0
   29.2890  -11.4230    0.0000 C   0  0
   28.5740  -11.0100    0.0000 C   0  0
   27.8600  -11.4230    0.0000 C   0  0
   27.1460  -11.0100    0.0000 C   0  0
   26.4310  -11.4230    0.0000 C   0  0
   25.7170  -11.0100    0.0000 C   0  0
   25.7170  -10.1850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/14:0)

> <Source_Id>
HMDB08229

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14908

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.6930   -7.0540    0.0000 C   0  0
   29.6930   -6.2290    0.0000 C   0  0  1  0  0  0
   28.9790   -5.8170    0.0000 C   0  0
   28.9790   -7.4670    0.0000 O   0  0
   28.2640   -6.2290    0.0000 O   0  0
   30.4080   -5.8170    0.0000 O   0  0
   28.9790   -8.2920    0.0000 P   0  0
   28.1540   -8.2920    0.0000 O   0  0
   29.8040   -8.2920    0.0000 O   0  5
   28.9790   -9.1170    0.0000 O   0  0
   28.2640   -9.5290    0.0000 C   0  0
   28.2640  -10.3540    0.0000 C   0  0
   27.5500  -10.7670    0.0000 N   0  3
   27.1370  -10.0520    0.0000 C   0  0
   27.9620  -11.4810    0.0000 C   0  0
   26.8350  -11.1790    0.0000 C   0  0
   26.8350   -3.7540    0.0000 C   0  0
   26.1210   -3.3420    0.0000 C   0  0
   25.4060   -3.7540    0.0000 C   0  0
   24.6920   -3.3420    0.0000 C   0  0
   24.6920   -2.5170    0.0000 C   0  0
   23.9770   -2.1040    0.0000 C   0  0
   23.2630   -2.5170    0.0000 C   0  0
   23.2630   -3.3420    0.0000 C   0  0
   22.5480   -3.7540    0.0000 C   0  0
   22.5480   -4.5790    0.0000 C   0  0
   23.2630   -4.9920    0.0000 C   0  0
   23.2630   -5.8170    0.0000 C   0  0
   23.9770   -6.2290    0.0000 C   0  0
   24.6920   -5.8170    0.0000 C   0  0
   25.4060   -6.2290    0.0000 C   0  0
   26.1210   -5.8170    0.0000 C   0  0
   26.8350   -6.2290    0.0000 C   0  0
   27.5500   -5.8170    0.0000 C   0  0
   27.5500   -4.9920    0.0000 O   0  0
   39.6960   -4.5790    0.0000 C   0  0
   38.9810   -4.9920    0.0000 C   0  0
   38.2670   -4.5790    0.0000 C   0  0
   37.5520   -4.9920    0.0000 C   0  0
   36.8380   -4.5790    0.0000 C   0  0
   36.1240   -4.9920    0.0000 C   0  0
   36.1240   -5.8170    0.0000 C   0  0
   35.4090   -6.2290    0.0000 C   0  0
   34.6940   -5.8170    0.0000 C   0  0
   33.9800   -6.2290    0.0000 C   0  0
   33.2660   -5.8170    0.0000 C   0  0
   32.5510   -6.2290    0.0000 C   0  0
   31.8370   -5.8170    0.0000 C   0  0
   31.1220   -6.2290    0.0000 C   0  0
   31.1220   -7.0540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

> <Source_Id>
HMDB08230

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14909

> <Molecular_Formula>
C40H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   30.7680   -9.1970    0.0000 C   0  0
   30.7680   -8.3720    0.0000 C   0  0  1  0  0  0
   30.0540   -7.9600    0.0000 C   0  0
   30.0540   -9.6100    0.0000 O   0  0
   29.3400   -8.3720    0.0000 O   0  0
   31.4830   -7.9600    0.0000 O   0  0
   30.0540  -10.4350    0.0000 P   0  0
   30.8790  -10.4350    0.0000 O   0  0
   29.2290  -10.4350    0.0000 O   0  5
   30.0540  -11.2600    0.0000 O   0  0
   29.3400  -11.6720    0.0000 C   0  0
   29.3400  -12.4970    0.0000 C   0  0
   28.6250  -12.9100    0.0000 N   0  3
   28.2120  -12.1950    0.0000 C   0  0
   29.0380  -13.6240    0.0000 C   0  0
   27.9110  -13.3220    0.0000 C   0  0
   25.7670  -12.0850    0.0000 C   0  0
   25.7670  -12.9100    0.0000 C   0  0
   26.4820  -13.3220    0.0000 C   0  0
   27.1960  -12.9100    0.0000 C   0  0
   27.1960  -12.0850    0.0000 C   0  0
   27.9110  -11.6720    0.0000 C   0  0
   27.9110  -10.8470    0.0000 C   0  0
   27.1960  -10.4350    0.0000 C   0  0
   26.4820  -10.8470    0.0000 C   0  0
   25.7670  -10.4350    0.0000 C   0  0
   25.7670   -9.6100    0.0000 C   0  0
   25.0530   -9.1970    0.0000 C   0  0
   25.0530   -8.3720    0.0000 C   0  0
   25.7670   -7.9600    0.0000 C   0  0
   26.4820   -8.3720    0.0000 C   0  0
   27.1960   -7.9600    0.0000 C   0  0
   27.9110   -8.3720    0.0000 C   0  0
   28.6250   -7.9600    0.0000 C   0  0
   28.6250   -7.1350    0.0000 O   0  0
   42.2000   -8.3720    0.0000 C   0  0
   41.4860   -7.9600    0.0000 C   0  0
   40.7710   -8.3720    0.0000 C   0  0
   40.0570   -7.9600    0.0000 C   0  0
   39.3420   -8.3720    0.0000 C   0  0
   38.6280   -7.9600    0.0000 C   0  0
   37.9130   -8.3720    0.0000 C   0  0
   37.1990   -7.9600    0.0000 C   0  0
   36.4840   -8.3720    0.0000 C   0  0
   35.7700   -7.9600    0.0000 C   0  0
   35.0550   -8.3720    0.0000 C   0  0
   34.3410   -7.9600    0.0000 C   0  0
   33.6260   -8.3720    0.0000 C   0  0
   32.9120   -7.9600    0.0000 C   0  0
   32.1970   -8.3720    0.0000 C   0  0
   32.1970   -9.1970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/15:0)

> <Source_Id>
HMDB08231

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14910

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.8120  -10.5090    0.0000 C   0  0
   29.8120  -11.3340    0.0000 C   0  0  1  0  0  0
   29.0980  -11.7470    0.0000 C   0  0
   30.5270  -10.0970    0.0000 O   0  0
   28.3840  -11.3340    0.0000 O   0  0
   30.5270  -11.7470    0.0000 O   0  0
   30.5270   -9.2720    0.0000 P   0  0
   29.7020   -9.2720    0.0000 O   0  0
   31.3520   -9.2720    0.0000 O   0  5
   30.5270   -8.4470    0.0000 O   0  0
   31.2410   -8.0340    0.0000 C   0  0
   31.2410   -7.2090    0.0000 C   0  0
   31.9560   -6.7970    0.0000 N   0  3
   32.3680   -7.5110    0.0000 C   0  0
   31.5430   -6.0820    0.0000 C   0  0
   32.6700   -6.3840    0.0000 C   0  0
   26.9550  -13.8090    0.0000 C   0  0
   26.2400  -14.2220    0.0000 C   0  0
   26.2400  -15.0470    0.0000 C   0  0
   25.5260  -15.4590    0.0000 C   0  0
   24.8110  -15.0470    0.0000 C   0  0
   24.0970  -15.4590    0.0000 C   0  0
   23.3820  -15.0470    0.0000 C   0  0
   23.3820  -14.2220    0.0000 C   0  0
   22.6680  -13.8090    0.0000 C   0  0
   22.6680  -12.9840    0.0000 C   0  0
   23.3820  -12.5720    0.0000 C   0  0
   23.3820  -11.7470    0.0000 C   0  0
   24.0970  -11.3340    0.0000 C   0  0
   24.8110  -11.7470    0.0000 C   0  0
   25.5260  -11.3340    0.0000 C   0  0
   26.2400  -11.7470    0.0000 C   0  0
   26.9550  -11.3340    0.0000 C   0  0
   27.6690  -11.7470    0.0000 C   0  0
   27.6690  -12.5720    0.0000 O   0  0
   41.9580  -11.7470    0.0000 C   0  0
   41.2440  -11.3340    0.0000 C   0  0
   40.5300  -11.7470    0.0000 C   0  0
   39.8150  -11.3340    0.0000 C   0  0
   39.1010  -11.7470    0.0000 C   0  0
   38.3860  -11.3340    0.0000 C   0  0
   37.6720  -11.7470    0.0000 C   0  0
   36.9570  -11.3340    0.0000 C   0  0
   36.2430  -11.7470    0.0000 C   0  0
   35.5280  -11.3340    0.0000 C   0  0
   34.8140  -11.7470    0.0000 C   0  0
   34.0990  -11.3340    0.0000 C   0  0
   33.3850  -11.7470    0.0000 C   0  0
   32.6700  -11.3340    0.0000 C   0  0
   31.9560  -11.7470    0.0000 C   0  0
   31.2410  -11.3340    0.0000 C   0  0
   31.2410  -10.5090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/16:0)

> <Source_Id>
HMDB08232

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14911

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.4700   -7.4310    0.0000 C   0  0
   29.4700   -6.6060    0.0000 C   0  0  1  0  0  0
   28.7550   -6.1940    0.0000 C   0  0
   28.7550   -7.8440    0.0000 O   0  0
   28.0410   -6.6060    0.0000 O   0  0
   30.1840   -6.1940    0.0000 O   0  0
   28.7550   -8.6690    0.0000 P   0  0
   27.9300   -8.6690    0.0000 O   0  0
   29.5800   -8.6690    0.0000 O   0  5
   28.7550   -9.4940    0.0000 O   0  0
   28.0410   -9.9060    0.0000 C   0  0
   28.0410  -10.7310    0.0000 C   0  0
   27.3260  -11.1440    0.0000 N   0  3
   26.9140  -10.4290    0.0000 C   0  0
   27.7390  -11.8580    0.0000 C   0  0
   26.6120  -11.5560    0.0000 C   0  0
   26.6120   -4.1310    0.0000 C   0  0
   25.8970   -3.7190    0.0000 C   0  0
   25.1830   -4.1310    0.0000 C   0  0
   24.4680   -3.7190    0.0000 C   0  0
   24.4680   -2.8940    0.0000 C   0  0
   23.7540   -2.4810    0.0000 C   0  0
   23.0400   -2.8940    0.0000 C   0  0
   23.0400   -3.7190    0.0000 C   0  0
   22.3250   -4.1310    0.0000 C   0  0
   22.3250   -4.9560    0.0000 C   0  0
   23.0400   -5.3690    0.0000 C   0  0
   23.0400   -6.1940    0.0000 C   0  0
   23.7540   -6.6060    0.0000 C   0  0
   24.4680   -6.1940    0.0000 C   0  0
   25.1830   -6.6060    0.0000 C   0  0
   25.8970   -6.1940    0.0000 C   0  0
   26.6120   -6.6060    0.0000 C   0  0
   27.3260   -6.1940    0.0000 C   0  0
   27.3260   -5.3690    0.0000 O   0  0
   40.9010   -4.9560    0.0000 C   0  0
   40.1870   -5.3690    0.0000 C   0  0
   39.4720   -4.9560    0.0000 C   0  0
   38.7580   -5.3690    0.0000 C   0  0
   38.0430   -4.9560    0.0000 C   0  0
   37.3290   -5.3690    0.0000 C   0  0
   37.3290   -6.1940    0.0000 C   0  0
   36.6140   -6.6060    0.0000 C   0  0
   35.9000   -6.1940    0.0000 C   0  0
   35.1860   -6.6060    0.0000 C   0  0
   34.4710   -6.1940    0.0000 C   0  0
   33.7570   -6.6060    0.0000 C   0  0
   33.0420   -6.1940    0.0000 C   0  0
   32.3280   -6.6060    0.0000 C   0  0
   31.6130   -6.1940    0.0000 C   0  0
   30.8990   -6.6060    0.0000 C   0  0
   30.8990   -7.4310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))

> <Source_Id>
HMDB08233

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14912

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.7640  -10.8020    0.0000 C   0  0
   28.7640  -11.6270    0.0000 C   0  0  1  0  0  0
   28.0490  -12.0390    0.0000 C   0  0
   29.4780  -10.3890    0.0000 O   0  0
   27.3350  -11.6270    0.0000 O   0  0
   29.4780  -12.0390    0.0000 O   0  0
   29.4780   -9.5640    0.0000 P   0  0
   28.6530   -9.5640    0.0000 O   0  0
   30.3030   -9.5640    0.0000 O   0  5
   29.4780   -8.7390    0.0000 O   0  0
   30.1920   -8.3270    0.0000 C   0  0
   30.1920   -7.5020    0.0000 C   0  0
   30.9070   -7.0890    0.0000 N   0  3
   31.3200   -7.8040    0.0000 C   0  0
   30.4940   -6.3750    0.0000 C   0  0
   31.6210   -6.6770    0.0000 C   0  0
   25.9060  -14.1020    0.0000 C   0  0
   25.1910  -14.5140    0.0000 C   0  0
   25.1910  -15.3390    0.0000 C   0  0
   24.4770  -15.7520    0.0000 C   0  0
   23.7620  -15.3390    0.0000 C   0  0
   23.0480  -15.7520    0.0000 C   0  0
   22.3330  -15.3390    0.0000 C   0  0
   22.3330  -14.5140    0.0000 C   0  0
   21.6190  -14.1020    0.0000 C   0  0
   21.6190  -13.2770    0.0000 C   0  0
   22.3330  -12.8640    0.0000 C   0  0
   22.3330  -12.0390    0.0000 C   0  0
   23.0480  -11.6270    0.0000 C   0  0
   23.7620  -12.0390    0.0000 C   0  0
   24.4770  -11.6270    0.0000 C   0  0
   25.1910  -12.0390    0.0000 C   0  0
   25.9060  -11.6270    0.0000 C   0  0
   26.6200  -12.0390    0.0000 C   0  0
   26.6200  -12.8640    0.0000 O   0  0
   42.3380  -12.0390    0.0000 C   0  0
   41.6240  -11.6270    0.0000 C   0  0
   40.9100  -12.0390    0.0000 C   0  0
   40.1950  -11.6270    0.0000 C   0  0
   39.4810  -12.0390    0.0000 C   0  0
   38.7660  -11.6270    0.0000 C   0  0
   38.0520  -12.0390    0.0000 C   0  0
   37.3370  -11.6270    0.0000 C   0  0
   36.6230  -12.0390    0.0000 C   0  0
   35.9080  -11.6270    0.0000 C   0  0
   35.1940  -12.0390    0.0000 C   0  0
   34.4790  -11.6270    0.0000 C   0  0
   33.7650  -12.0390    0.0000 C   0  0
   33.0500  -11.6270    0.0000 C   0  0
   32.3360  -12.0390    0.0000 C   0  0
   31.6210  -11.6270    0.0000 C   0  0
   30.9070  -12.0390    0.0000 C   0  0
   30.1920  -11.6270    0.0000 C   0  0
   30.1920  -10.8020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB08234

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14913

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.8510   -6.3930    0.0000 C   0  0
   29.8510   -5.5680    0.0000 C   0  0  1  0  0  0
   29.1370   -5.1560    0.0000 C   0  0
   29.1370   -6.8060    0.0000 O   0  0
   28.4220   -5.5680    0.0000 O   0  0
   30.5660   -5.1560    0.0000 O   0  0
   29.1370   -7.6310    0.0000 P   0  0
   28.3120   -7.6310    0.0000 O   0  0
   29.9620   -7.6310    0.0000 O   0  5
   29.1370   -8.4560    0.0000 O   0  0
   28.4220   -8.8680    0.0000 C   0  0
   28.4220   -9.6930    0.0000 C   0  0
   27.7080  -10.1060    0.0000 N   0  3
   27.2950   -9.3910    0.0000 C   0  0
   28.1200  -10.8200    0.0000 C   0  0
   26.9930  -10.5180    0.0000 C   0  0
   26.9930   -3.0930    0.0000 C   0  0
   26.2790   -2.6810    0.0000 C   0  0
   25.5640   -3.0930    0.0000 C   0  0
   24.8500   -2.6810    0.0000 C   0  0
   24.8500   -1.8560    0.0000 C   0  0
   24.1350   -1.4430    0.0000 C   0  0
   23.4210   -1.8560    0.0000 C   0  0
   23.4210   -2.6810    0.0000 C   0  0
   22.7060   -3.0930    0.0000 C   0  0
   22.7060   -3.9180    0.0000 C   0  0
   23.4210   -4.3310    0.0000 C   0  0
   23.4210   -5.1560    0.0000 C   0  0
   24.1350   -5.5680    0.0000 C   0  0
   24.8500   -5.1560    0.0000 C   0  0
   25.5640   -5.5680    0.0000 C   0  0
   26.2790   -5.1560    0.0000 C   0  0
   26.9930   -5.5680    0.0000 C   0  0
   27.7080   -5.1560    0.0000 C   0  0
   27.7080   -4.3310    0.0000 O   0  0
   42.7120   -3.9180    0.0000 C   0  0
   41.9970   -4.3310    0.0000 C   0  0
   41.2830   -3.9180    0.0000 C   0  0
   40.5680   -4.3310    0.0000 C   0  0
   39.8540   -3.9180    0.0000 C   0  0
   39.1390   -4.3310    0.0000 C   0  0
   39.1390   -5.1560    0.0000 C   0  0
   38.4250   -5.5680    0.0000 C   0  0
   37.7100   -5.1560    0.0000 C   0  0
   36.9960   -5.5680    0.0000 C   0  0
   36.2810   -5.1560    0.0000 C   0  0
   35.5670   -5.5680    0.0000 C   0  0
   34.8520   -5.1560    0.0000 C   0  0
   34.1380   -5.5680    0.0000 C   0  0
   33.4230   -5.1560    0.0000 C   0  0
   32.7090   -5.5680    0.0000 C   0  0
   31.9940   -5.1560    0.0000 C   0  0
   31.2800   -5.5680    0.0000 C   0  0
   31.2800   -6.3930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB08235

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14914

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.0400   -7.5920    0.0000 C   0  0
   29.0400   -6.7670    0.0000 C   0  0  1  0  0  0
   28.3250   -6.3540    0.0000 C   0  0
   28.3250   -8.0040    0.0000 O   0  0
   27.6110   -6.7670    0.0000 O   0  0
   29.7540   -6.3540    0.0000 O   0  0
   28.3250   -8.8300    0.0000 P   0  0
   27.5000   -8.8300    0.0000 O   0  0
   29.1500   -8.8300    0.0000 O   0  5
   28.3250   -9.6540    0.0000 O   0  0
   27.6110  -10.0670    0.0000 C   0  0
   27.6110  -10.8920    0.0000 C   0  0
   26.8960  -11.3040    0.0000 N   0  3
   26.4840  -10.5900    0.0000 C   0  0
   27.3090  -12.0190    0.0000 C   0  0
   26.1820  -11.7170    0.0000 C   0  0
   26.1820   -4.2920    0.0000 C   0  0
   25.4670   -3.8800    0.0000 C   0  0
   24.7530   -4.2920    0.0000 C   0  0
   24.0380   -3.8800    0.0000 C   0  0
   24.0380   -3.0540    0.0000 C   0  0
   23.3240   -2.6420    0.0000 C   0  0
   22.6100   -3.0540    0.0000 C   0  0
   22.6100   -3.8800    0.0000 C   0  0
   21.8950   -4.2920    0.0000 C   0  0
   21.8950   -5.1170    0.0000 C   0  0
   22.6100   -5.5300    0.0000 C   0  0
   22.6100   -6.3540    0.0000 C   0  0
   23.3240   -6.7670    0.0000 C   0  0
   24.0380   -6.3540    0.0000 C   0  0
   24.7530   -6.7670    0.0000 C   0  0
   25.4670   -6.3540    0.0000 C   0  0
   26.1820   -6.7670    0.0000 C   0  0
   26.8960   -6.3540    0.0000 C   0  0
   26.8960   -5.5300    0.0000 O   0  0
   41.9000   -5.1170    0.0000 C   0  0
   41.1860   -5.5300    0.0000 C   0  0
   40.4710   -5.1170    0.0000 C   0  0
   39.7570   -5.5300    0.0000 C   0  0
   39.0420   -5.1170    0.0000 C   0  0
   38.3280   -5.5300    0.0000 C   0  0
   37.6130   -5.1170    0.0000 C   0  0
   36.8990   -5.5300    0.0000 C   0  0
   36.8990   -6.3540    0.0000 C   0  0
   36.1840   -6.7670    0.0000 C   0  0
   35.4700   -6.3540    0.0000 C   0  0
   34.7560   -6.7670    0.0000 C   0  0
   34.0410   -6.3540    0.0000 C   0  0
   33.3270   -6.7670    0.0000 C   0  0
   32.6120   -6.3540    0.0000 C   0  0
   31.8980   -6.7670    0.0000 C   0  0
   31.1830   -6.3540    0.0000 C   0  0
   30.4690   -6.7670    0.0000 C   0  0
   30.4690   -7.5920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))

> <Source_Id>
HMDB08236

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14915

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.2920   -7.5780    0.0000 C   0  0
   28.2920   -6.7530    0.0000 C   0  0  1  0  0  0
   27.5780   -6.3400    0.0000 C   0  0
   27.5780   -7.9900    0.0000 O   0  0
   26.8630   -6.7530    0.0000 O   0  0
   29.0060   -6.3400    0.0000 O   0  0
   27.5780   -8.8150    0.0000 P   0  0
   26.7520   -8.8150    0.0000 O   0  0
   28.4020   -8.8150    0.0000 O   0  5
   27.5780   -9.6400    0.0000 O   0  0
   26.8630  -10.0530    0.0000 C   0  0
   26.8630  -10.8780    0.0000 C   0  0
   26.1480  -11.2900    0.0000 N   0  3
   25.7360  -10.5760    0.0000 C   0  0
   26.5610  -12.0050    0.0000 C   0  0
   25.4340  -11.7030    0.0000 C   0  0
   23.2910   -0.5650    0.0000 C   0  0
   23.2910   -1.3900    0.0000 C   0  0
   24.0050   -1.8030    0.0000 C   0  0
   24.0050   -2.6280    0.0000 C   0  0
   23.2910   -3.0400    0.0000 C   0  0
   23.2910   -3.8650    0.0000 C   0  0
   22.5760   -4.2780    0.0000 C   0  0
   21.8620   -3.8650    0.0000 C   0  0
   21.1470   -4.2780    0.0000 C   0  0
   21.1470   -5.1030    0.0000 C   0  0
   21.8620   -5.5150    0.0000 C   0  0
   21.8620   -6.3400    0.0000 C   0  0
   22.5760   -6.7530    0.0000 C   0  0
   23.2910   -6.3400    0.0000 C   0  0
   24.0050   -6.7530    0.0000 C   0  0
   24.7200   -6.3400    0.0000 C   0  0
   25.4340   -6.7530    0.0000 C   0  0
   26.1480   -6.3400    0.0000 C   0  0
   26.1480   -5.5150    0.0000 O   0  0
   33.2930   -3.8650    0.0000 C   0  0
   34.0080   -4.2780    0.0000 C   0  0
   34.7220   -3.8650    0.0000 C   0  0
   35.4370   -4.2780    0.0000 C   0  0
   36.1510   -3.8650    0.0000 C   0  0
   36.8660   -4.2780    0.0000 C   0  0
   36.8660   -5.1030    0.0000 C   0  0
   36.1510   -5.5150    0.0000 C   0  0
   36.1510   -6.3400    0.0000 C   0  0
   35.4370   -6.7530    0.0000 C   0  0
   34.7220   -6.3400    0.0000 C   0  0
   34.0080   -6.7530    0.0000 C   0  0
   33.2930   -6.3400    0.0000 C   0  0
   32.5790   -6.7530    0.0000 C   0  0
   31.8640   -6.3400    0.0000 C   0  0
   31.1500   -6.7530    0.0000 C   0  0
   30.4350   -6.3400    0.0000 C   0  0
   29.7210   -6.7530    0.0000 C   0  0
   29.7210   -7.5780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08237

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14916

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   22.0670   -7.0660    0.0000 C   0  0
   21.3520   -6.6540    0.0000 C   0  0  1  0  0  0
   20.6380   -7.0660    0.0000 C   0  0
   22.7810   -6.6540    0.0000 O   0  0
   19.9230   -6.6540    0.0000 O   0  0
   21.3520   -5.8280    0.0000 O   0  0
   23.4960   -7.0660    0.0000 P   0  0
   23.9080   -6.3520    0.0000 O   0  0
   23.0830   -7.7800    0.0000 O   0  5
   24.2100   -7.4780    0.0000 O   0  0
   24.9250   -7.0660    0.0000 C   0  0
   25.6390   -7.4780    0.0000 C   0  0
   26.3540   -7.0660    0.0000 N   0  3
   26.7660   -7.7800    0.0000 C   0  0
   27.0680   -6.6540    0.0000 C   0  0
   25.9410   -6.3520    0.0000 C   0  0
   18.4940   -9.1280    0.0000 C   0  0
   17.7800   -9.5410    0.0000 C   0  0
   17.7800  -10.3660    0.0000 C   0  0
   17.0660  -10.7780    0.0000 C   0  0
   16.3510  -10.3660    0.0000 C   0  0
   15.6360  -10.7780    0.0000 C   0  0
   14.9220  -10.3660    0.0000 C   0  0
   14.9220   -9.5410    0.0000 C   0  0
   14.2080   -9.1280    0.0000 C   0  0
   14.2080   -8.3040    0.0000 C   0  0
   14.9220   -7.8910    0.0000 C   0  0
   14.9220   -7.0660    0.0000 C   0  0
   15.6360   -6.6540    0.0000 C   0  0
   16.3510   -7.0660    0.0000 C   0  0
   17.0660   -6.6540    0.0000 C   0  0
   17.7800   -7.0660    0.0000 C   0  0
   18.4940   -6.6540    0.0000 C   0  0
   19.2090   -7.0660    0.0000 C   0  0
   19.2090   -7.8910    0.0000 O   0  0
   19.2090   -4.5910    0.0000 C   0  0
   18.4940   -4.1780    0.0000 C   0  0
   17.7800   -4.5910    0.0000 C   0  0
   17.0660   -4.1780    0.0000 C   0  0
   16.3510   -4.5910    0.0000 C   0  0
   15.6360   -4.1780    0.0000 C   0  0
   15.6360   -3.3540    0.0000 C   0  0
   16.3510   -2.9410    0.0000 C   0  0
   16.3510   -2.1160    0.0000 C   0  0
   17.0660   -1.7040    0.0000 C   0  0
   17.7800   -2.1160    0.0000 C   0  0
   18.4940   -1.7040    0.0000 C   0  0
   19.2090   -2.1160    0.0000 C   0  0
   19.2090   -2.9410    0.0000 C   0  0
   19.9230   -3.3540    0.0000 C   0  0
   19.9230   -4.1780    0.0000 C   0  0
   20.6380   -4.5910    0.0000 C   0  0
   20.6380   -5.4160    0.0000 C   0  0
   19.9230   -5.8280    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08238

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14917

> <Molecular_Formula>
C44H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.515206

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.8260   -6.7060    0.0000 C   0  0
   28.8260   -5.8810    0.0000 C   0  0  1  0  0  0
   28.1110   -5.4680    0.0000 C   0  0
   28.1110   -7.1180    0.0000 O   0  0
   27.3970   -5.8810    0.0000 O   0  0
   29.5400   -5.4680    0.0000 O   0  0
   28.1110   -7.9430    0.0000 P   0  0
   27.2860   -7.9430    0.0000 O   0  0
   28.9360   -7.9430    0.0000 O   0  5
   28.1110   -8.7680    0.0000 O   0  0
   27.3970   -9.1810    0.0000 C   0  0
   27.3970  -10.0060    0.0000 C   0  0
   26.6820  -10.4180    0.0000 N   0  3
   26.2700   -9.7040    0.0000 C   0  0
   27.0950  -11.1330    0.0000 C   0  0
   25.9680  -10.8310    0.0000 C   0  0
   23.8240    0.3070    0.0000 C   0  0
   23.8240   -0.5180    0.0000 C   0  0
   24.5390   -0.9310    0.0000 C   0  0
   24.5390   -1.7560    0.0000 C   0  0
   23.8240   -2.1680    0.0000 C   0  0
   23.8240   -2.9930    0.0000 C   0  0
   23.1100   -3.4060    0.0000 C   0  0
   22.3950   -2.9930    0.0000 C   0  0
   21.6810   -3.4060    0.0000 C   0  0
   21.6810   -4.2310    0.0000 C   0  0
   22.3950   -4.6430    0.0000 C   0  0
   22.3950   -5.4680    0.0000 C   0  0
   23.1100   -5.8810    0.0000 C   0  0
   23.8240   -5.4680    0.0000 C   0  0
   24.5390   -5.8810    0.0000 C   0  0
   25.2530   -5.4680    0.0000 C   0  0
   25.9680   -5.8810    0.0000 C   0  0
   26.6820   -5.4680    0.0000 C   0  0
   26.6820   -4.6430    0.0000 O   0  0
   34.5410   -1.7560    0.0000 C   0  0
   35.2560   -2.1680    0.0000 C   0  0
   35.9700   -1.7560    0.0000 C   0  0
   36.6850   -2.1680    0.0000 C   0  0
   36.6850   -2.9930    0.0000 C   0  0
   37.3990   -3.4060    0.0000 C   0  0
   37.3990   -4.2310    0.0000 C   0  0
   36.6850   -4.6430    0.0000 C   0  0
   36.6850   -5.4680    0.0000 C   0  0
   35.9700   -5.8810    0.0000 C   0  0
   35.2560   -5.4680    0.0000 C   0  0
   34.5410   -5.8810    0.0000 C   0  0
   33.8270   -5.4680    0.0000 C   0  0
   33.1120   -5.8810    0.0000 C   0  0
   32.3980   -5.4680    0.0000 C   0  0
   31.6830   -5.8810    0.0000 C   0  0
   30.9690   -5.4680    0.0000 C   0  0
   30.2540   -5.8810    0.0000 C   0  0
   30.2540   -6.7060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08239

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14918

> <Molecular_Formula>
C44H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.515206

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   23.3870   -7.8320    0.0000 C   0  0
   22.6720   -7.4190    0.0000 C   0  0  1  0  0  0
   21.9580   -7.8320    0.0000 C   0  0
   24.1010   -7.4190    0.0000 O   0  0
   21.2430   -7.4190    0.0000 O   0  0
   22.6720   -6.5940    0.0000 O   0  0
   24.8160   -7.8320    0.0000 P   0  0
   25.2280   -7.1170    0.0000 O   0  0
   24.4030   -8.5460    0.0000 O   0  5
   25.5300   -8.2440    0.0000 O   0  0
   26.2450   -7.8320    0.0000 C   0  0
   26.9590   -8.2440    0.0000 C   0  0
   27.6740   -7.8320    0.0000 N   0  3
   28.0860   -8.5460    0.0000 C   0  0
   28.3880   -7.4190    0.0000 C   0  0
   27.2610   -7.1170    0.0000 C   0  0
   19.8140   -9.8940    0.0000 C   0  0
   19.1000  -10.3070    0.0000 C   0  0
   19.1000  -11.1320    0.0000 C   0  0
   18.3860  -11.5440    0.0000 C   0  0
   17.6710  -11.1320    0.0000 C   0  0
   16.9570  -11.5440    0.0000 C   0  0
   16.2420  -11.1320    0.0000 C   0  0
   16.2420  -10.3070    0.0000 C   0  0
   15.5280   -9.8940    0.0000 C   0  0
   15.5280   -9.0690    0.0000 C   0  0
   16.2420   -8.6570    0.0000 C   0  0
   16.2420   -7.8320    0.0000 C   0  0
   16.9570   -7.4190    0.0000 C   0  0
   17.6710   -7.8320    0.0000 C   0  0
   18.3860   -7.4190    0.0000 C   0  0
   19.1000   -7.8320    0.0000 C   0  0
   19.8140   -7.4190    0.0000 C   0  0
   20.5290   -7.8320    0.0000 C   0  0
   20.5290   -8.6570    0.0000 O   0  0
   19.8140   -6.5940    0.0000 C   0  0
   19.1000   -6.1820    0.0000 C   0  0
   18.3860   -6.5940    0.0000 C   0  0
   17.6710   -6.1820    0.0000 C   0  0
   17.6710   -5.3570    0.0000 C   0  0
   16.9570   -4.9440    0.0000 C   0  0
   16.9570   -4.1190    0.0000 C   0  0
   17.6710   -3.7070    0.0000 C   0  0
   17.6710   -2.8820    0.0000 C   0  0
   18.3860   -2.4690    0.0000 C   0  0
   19.1000   -2.8820    0.0000 C   0  0
   19.8140   -2.4690    0.0000 C   0  0
   20.5290   -2.8820    0.0000 C   0  0
   20.5290   -3.7070    0.0000 C   0  0
   21.2430   -4.1190    0.0000 C   0  0
   21.2430   -4.9440    0.0000 C   0  0
   21.9580   -5.3570    0.0000 C   0  0
   21.9580   -6.1820    0.0000 C   0  0
   21.2430   -6.5940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08240

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14919

> <Molecular_Formula>
C44H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.499556

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.2210  -11.2600    0.0000 C   0  0
   28.2210  -12.0850    0.0000 C   0  0  1  0  0  0
   27.5070  -12.4970    0.0000 C   0  0
   28.9360  -10.8470    0.0000 O   0  0
   26.7920  -12.0850    0.0000 O   0  0
   28.9360  -12.4970    0.0000 O   0  0
   28.9360  -10.0220    0.0000 P   0  0
   28.1110  -10.0220    0.0000 O   0  0
   29.7610  -10.0220    0.0000 O   0  5
   28.9360   -9.1970    0.0000 O   0  0
   29.6500   -8.7850    0.0000 C   0  0
   29.6500   -7.9600    0.0000 C   0  0
   30.3650   -7.5470    0.0000 N   0  3
   30.7770   -8.2620    0.0000 C   0  0
   29.9520   -6.8330    0.0000 C   0  0
   31.0790   -7.1350    0.0000 C   0  0
   25.3630  -14.5600    0.0000 C   0  0
   24.6490  -14.9720    0.0000 C   0  0
   24.6490  -15.7970    0.0000 C   0  0
   23.9340  -16.2100    0.0000 C   0  0
   23.2200  -15.7970    0.0000 C   0  0
   22.5060  -16.2100    0.0000 C   0  0
   21.7910  -15.7970    0.0000 C   0  0
   21.7910  -14.9720    0.0000 C   0  0
   21.0770  -14.5600    0.0000 C   0  0
   21.0770  -13.7350    0.0000 C   0  0
   21.7910  -13.3220    0.0000 C   0  0
   21.7910  -12.4970    0.0000 C   0  0
   22.5060  -12.0850    0.0000 C   0  0
   23.2200  -12.4970    0.0000 C   0  0
   23.9340  -12.0850    0.0000 C   0  0
   24.6490  -12.4970    0.0000 C   0  0
   25.3630  -12.0850    0.0000 C   0  0
   26.0780  -12.4970    0.0000 C   0  0
   26.0780  -13.3220    0.0000 O   0  0
   43.2250  -12.4970    0.0000 C   0  0
   42.5110  -12.0850    0.0000 C   0  0
   41.7960  -12.4970    0.0000 C   0  0
   41.0820  -12.0850    0.0000 C   0  0
   40.3670  -12.4970    0.0000 C   0  0
   39.6530  -12.0850    0.0000 C   0  0
   38.9380  -12.4970    0.0000 C   0  0
   38.2240  -12.0850    0.0000 C   0  0
   37.5090  -12.4970    0.0000 C   0  0
   36.7950  -12.0850    0.0000 C   0  0
   36.0800  -12.4970    0.0000 C   0  0
   35.3660  -12.0850    0.0000 C   0  0
   34.6520  -12.4970    0.0000 C   0  0
   33.9370  -12.0850    0.0000 C   0  0
   33.2230  -12.4970    0.0000 C   0  0
   32.5080  -12.0850    0.0000 C   0  0
   31.7940  -12.4970    0.0000 C   0  0
   31.0790  -12.0850    0.0000 C   0  0
   30.3650  -12.4970    0.0000 C   0  0
   29.6500  -12.0850    0.0000 C   0  0
   29.6500  -11.2600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:0)

> <Source_Id>
HMDB08241

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14920

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.8420   -6.8140    0.0000 C   0  0
   29.8420   -5.9880    0.0000 C   0  0  1  0  0  0
   29.1280   -5.5760    0.0000 C   0  0
   29.1280   -7.2260    0.0000 O   0  0
   28.4130   -5.9880    0.0000 O   0  0
   30.5570   -5.5760    0.0000 O   0  0
   29.1280   -8.0510    0.0000 P   0  0
   28.3030   -8.0510    0.0000 O   0  0
   29.9530   -8.0510    0.0000 O   0  5
   29.1280   -8.8760    0.0000 O   0  0
   28.4130   -9.2880    0.0000 C   0  0
   28.4130  -10.1140    0.0000 C   0  0
   27.6990  -10.5260    0.0000 N   0  3
   27.2860   -9.8120    0.0000 C   0  0
   28.1110  -11.2400    0.0000 C   0  0
   26.9840  -10.9380    0.0000 C   0  0
   26.9840   -3.5140    0.0000 C   0  0
   26.2700   -3.1010    0.0000 C   0  0
   25.5550   -3.5140    0.0000 C   0  0
   24.8410   -3.1010    0.0000 C   0  0
   24.8410   -2.2760    0.0000 C   0  0
   24.1260   -1.8640    0.0000 C   0  0
   23.4120   -2.2760    0.0000 C   0  0
   23.4120   -3.1010    0.0000 C   0  0
   22.6980   -3.5140    0.0000 C   0  0
   22.6980   -4.3380    0.0000 C   0  0
   23.4120   -4.7510    0.0000 C   0  0
   23.4120   -5.5760    0.0000 C   0  0
   24.1260   -5.9880    0.0000 C   0  0
   24.8410   -5.5760    0.0000 C   0  0
   25.5550   -5.9880    0.0000 C   0  0
   26.2700   -5.5760    0.0000 C   0  0
   26.9840   -5.9880    0.0000 C   0  0
   27.6990   -5.5760    0.0000 C   0  0
   27.6990   -4.7510    0.0000 O   0  0
   44.1320   -4.3380    0.0000 C   0  0
   43.4170   -4.7510    0.0000 C   0  0
   42.7030   -4.3380    0.0000 C   0  0
   41.9880   -4.7510    0.0000 C   0  0
   41.2740   -4.3380    0.0000 C   0  0
   40.5590   -4.7510    0.0000 C   0  0
   39.8450   -4.3380    0.0000 C   0  0
   39.1300   -4.7510    0.0000 C   0  0
   39.1300   -5.5760    0.0000 C   0  0
   38.4160   -5.9880    0.0000 C   0  0
   37.7010   -5.5760    0.0000 C   0  0
   36.9870   -5.9880    0.0000 C   0  0
   36.2720   -5.5760    0.0000 C   0  0
   35.5580   -5.9880    0.0000 C   0  0
   34.8440   -5.5760    0.0000 C   0  0
   34.1290   -5.9880    0.0000 C   0  0
   33.4150   -5.5760    0.0000 C   0  0
   32.7000   -5.9880    0.0000 C   0  0
   31.9860   -5.5760    0.0000 C   0  0
   31.2710   -5.9880    0.0000 C   0  0
   31.2710   -6.8140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))

> <Source_Id>
HMDB08242

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14921

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   30.2820   -7.4150    0.0000 C   0  0
   30.2820   -6.5900    0.0000 C   0  0  1  0  0  0
   29.5670   -6.1780    0.0000 C   0  0
   29.5670   -7.8280    0.0000 O   0  0
   28.8530   -6.5900    0.0000 O   0  0
   30.9960   -6.1780    0.0000 O   0  0
   29.5670   -8.6520    0.0000 P   0  0
   28.7420   -8.6520    0.0000 O   0  0
   30.3920   -8.6520    0.0000 O   0  5
   29.5670   -9.4780    0.0000 O   0  0
   28.8530   -9.8900    0.0000 C   0  0
   28.8530  -10.7150    0.0000 C   0  0
   28.1380  -11.1280    0.0000 N   0  3
   27.7260  -10.4130    0.0000 C   0  0
   28.5510  -11.8420    0.0000 C   0  0
   27.4240  -11.5400    0.0000 C   0  0
   25.2800   -0.4020    0.0000 C   0  0
   25.2800   -1.2280    0.0000 C   0  0
   25.9950   -1.6400    0.0000 C   0  0
   25.9950   -2.4650    0.0000 C   0  0
   25.2800   -2.8780    0.0000 C   0  0
   25.2800   -3.7020    0.0000 C   0  0
   24.5660   -4.1150    0.0000 C   0  0
   23.8510   -3.7020    0.0000 C   0  0
   23.1370   -4.1150    0.0000 C   0  0
   23.1370   -4.9400    0.0000 C   0  0
   23.8510   -5.3520    0.0000 C   0  0
   23.8510   -6.1780    0.0000 C   0  0
   24.5660   -6.5900    0.0000 C   0  0
   25.2800   -6.1780    0.0000 C   0  0
   25.9950   -6.5900    0.0000 C   0  0
   26.7090   -6.1780    0.0000 C   0  0
   27.4240   -6.5900    0.0000 C   0  0
   28.1380   -6.1780    0.0000 C   0  0
   28.1380   -5.3520    0.0000 O   0  0
   36.7120   -3.7020    0.0000 C   0  0
   37.4260   -4.1150    0.0000 C   0  0
   38.1410   -3.7020    0.0000 C   0  0
   38.8550   -4.1150    0.0000 C   0  0
   39.5700   -3.7020    0.0000 C   0  0
   40.2840   -4.1150    0.0000 C   0  0
   40.2840   -4.9400    0.0000 C   0  0
   39.5700   -5.3520    0.0000 C   0  0
   39.5700   -6.1780    0.0000 C   0  0
   38.8550   -6.5900    0.0000 C   0  0
   38.1410   -6.1780    0.0000 C   0  0
   37.4260   -6.5900    0.0000 C   0  0
   36.7120   -6.1780    0.0000 C   0  0
   35.9970   -6.5900    0.0000 C   0  0
   35.2830   -6.1780    0.0000 C   0  0
   34.5680   -6.5900    0.0000 C   0  0
   33.8540   -6.1780    0.0000 C   0  0
   33.1400   -6.5900    0.0000 C   0  0
   32.4250   -6.1780    0.0000 C   0  0
   31.7110   -6.5900    0.0000 C   0  0
   31.7110   -7.4150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08243

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14922

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.2190   -8.1750    0.0000 C   0  0
   21.5050   -7.7620    0.0000 C   0  0  1  0  0  0
   20.7900   -8.1750    0.0000 C   0  0
   22.9340   -7.7620    0.0000 O   0  0
   20.0760   -7.7620    0.0000 O   0  0
   21.5050   -6.9370    0.0000 O   0  0
   23.6480   -8.1750    0.0000 P   0  0
   24.0610   -7.4600    0.0000 O   0  0
   23.2360   -8.8890    0.0000 O   0  5
   24.3630   -8.5870    0.0000 O   0  0
   25.0770   -8.1750    0.0000 C   0  0
   25.7920   -8.5870    0.0000 C   0  0
   26.5060   -8.1750    0.0000 N   0  3
   26.9190   -8.8890    0.0000 C   0  0
   27.2210   -7.7620    0.0000 C   0  0
   26.0940   -7.4600    0.0000 C   0  0
   18.6470  -10.2370    0.0000 C   0  0
   17.9320  -10.6500    0.0000 C   0  0
   17.9320  -11.4750    0.0000 C   0  0
   17.2180  -11.8870    0.0000 C   0  0
   16.5040  -11.4750    0.0000 C   0  0
   15.7890  -11.8870    0.0000 C   0  0
   15.0750  -11.4750    0.0000 C   0  0
   15.0750  -10.6500    0.0000 C   0  0
   14.3600  -10.2370    0.0000 C   0  0
   14.3600   -9.4120    0.0000 C   0  0
   15.0750   -9.0000    0.0000 C   0  0
   15.0750   -8.1750    0.0000 C   0  0
   15.7890   -7.7620    0.0000 C   0  0
   16.5040   -8.1750    0.0000 C   0  0
   17.2180   -7.7620    0.0000 C   0  0
   17.9320   -8.1750    0.0000 C   0  0
   18.6470   -7.7620    0.0000 C   0  0
   19.3620   -8.1750    0.0000 C   0  0
   19.3620   -9.0000    0.0000 O   0  0
   15.0750   -3.2250    0.0000 C   0  0
   15.7890   -2.8120    0.0000 C   0  0
   16.5040   -3.2250    0.0000 C   0  0
   17.2180   -2.8120    0.0000 C   0  0
   17.9320   -3.2250    0.0000 C   0  0
   18.6470   -2.8120    0.0000 C   0  0
   19.3620   -3.2250    0.0000 C   0  0
   20.0760   -2.8120    0.0000 C   0  0
   20.0760   -1.9870    0.0000 C   0  0
   20.7900   -1.5750    0.0000 C   0  0
   21.5050   -1.9870    0.0000 C   0  0
   22.2190   -1.5750    0.0000 C   0  0
   22.9340   -1.9870    0.0000 C   0  0
   22.9340   -2.8120    0.0000 C   0  0
   23.6480   -3.2250    0.0000 C   0  0
   23.6480   -4.0500    0.0000 C   0  0
   22.9340   -4.4620    0.0000 C   0  0
   22.9340   -5.2870    0.0000 C   0  0
   22.2190   -5.7000    0.0000 C   0  0
   22.2190   -6.5250    0.0000 C   0  0
   22.9340   -6.9370    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08244

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14923

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.6460   -9.8010    0.0000 C   0  0
   27.6460  -10.6260    0.0000 C   0  0  1  0  0  0
   26.9310  -11.0390    0.0000 C   0  0
   28.3600   -9.3890    0.0000 O   0  0
   26.2170  -10.6260    0.0000 O   0  0
   28.3600  -11.0390    0.0000 O   0  0
   28.3600   -8.5640    0.0000 P   0  0
   27.5350   -8.5640    0.0000 O   0  0
   29.1850   -8.5640    0.0000 O   0  5
   28.3600   -7.7390    0.0000 O   0  0
   29.0750   -7.3260    0.0000 C   0  0
   29.0750   -6.5010    0.0000 C   0  0
   29.7890   -6.0890    0.0000 N   0  3
   30.2020   -6.8030    0.0000 C   0  0
   29.3770   -5.3740    0.0000 C   0  0
   30.5040   -5.6760    0.0000 C   0  0
   24.7880  -13.1010    0.0000 C   0  0
   24.0730  -13.5140    0.0000 C   0  0
   24.0730  -14.3390    0.0000 C   0  0
   23.3590  -14.7510    0.0000 C   0  0
   22.6440  -14.3390    0.0000 C   0  0
   21.9300  -14.7510    0.0000 C   0  0
   21.2160  -14.3390    0.0000 C   0  0
   21.2160  -13.5140    0.0000 C   0  0
   20.5010  -13.1010    0.0000 C   0  0
   20.5010  -12.2760    0.0000 C   0  0
   21.2160  -11.8640    0.0000 C   0  0
   21.2160  -11.0390    0.0000 C   0  0
   21.9300  -10.6260    0.0000 C   0  0
   22.6440  -11.0390    0.0000 C   0  0
   23.3590  -10.6260    0.0000 C   0  0
   24.0730  -11.0390    0.0000 C   0  0
   24.7880  -10.6260    0.0000 C   0  0
   25.5020  -11.0390    0.0000 C   0  0
   25.5020  -11.8640    0.0000 O   0  0
   31.9330   -9.8010    0.0000 C   0  0
   32.6470   -9.3890    0.0000 C   0  0
   32.6470   -8.5640    0.0000 C   0  0
   33.3620   -8.1510    0.0000 C   0  0
   33.3620   -7.3260    0.0000 C   0  0
   34.0760   -6.9140    0.0000 C   0  0
   34.7900   -7.3260    0.0000 C   0  0
   34.7900   -8.1510    0.0000 C   0  0
   35.5050   -8.5640    0.0000 C   0  0
   35.5050   -9.3890    0.0000 C   0  0
   34.7900   -9.8010    0.0000 C   0  0
   34.7900  -10.6260    0.0000 C   0  0
   34.0760  -11.0390    0.0000 C   0  0
   33.3620  -10.6260    0.0000 C   0  0
   32.6470  -11.0390    0.0000 C   0  0
   31.9330  -10.6260    0.0000 C   0  0
   31.2180  -11.0390    0.0000 C   0  0
   30.5040  -10.6260    0.0000 C   0  0
   29.7890  -11.0390    0.0000 C   0  0
   29.0750  -10.6260    0.0000 C   0  0
   29.0750   -9.8010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08245

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14924

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   19.5970   -6.8790    0.0000 C   0  0
   18.8820   -6.4660    0.0000 C   0  0  1  0  0  0
   18.1680   -6.8790    0.0000 C   0  0
   20.3120   -6.4660    0.0000 O   0  0
   17.4540   -6.4660    0.0000 O   0  0
   18.8820   -5.6410    0.0000 O   0  0
   21.0260   -6.8790    0.0000 P   0  0
   21.4380   -6.1640    0.0000 O   0  0
   20.6130   -7.5930    0.0000 O   0  5
   21.7400   -7.2910    0.0000 O   0  0
   22.4550   -6.8790    0.0000 C   0  0
   23.1690   -7.2910    0.0000 C   0  0
   23.8840   -6.8790    0.0000 N   0  3
   24.2960   -7.5930    0.0000 C   0  0
   24.5980   -6.4660    0.0000 C   0  0
   23.4710   -6.1640    0.0000 C   0  0
   16.0250   -8.9410    0.0000 C   0  0
   15.3100   -9.3540    0.0000 C   0  0
   15.3100  -10.1790    0.0000 C   0  0
   14.5960  -10.5910    0.0000 C   0  0
   13.8810  -10.1790    0.0000 C   0  0
   13.1670  -10.5910    0.0000 C   0  0
   12.4520  -10.1790    0.0000 C   0  0
   12.4520   -9.3540    0.0000 C   0  0
   11.7380   -8.9410    0.0000 C   0  0
   11.7380   -8.1160    0.0000 C   0  0
   12.4520   -7.7040    0.0000 C   0  0
   12.4520   -6.8790    0.0000 C   0  0
   13.1670   -6.4660    0.0000 C   0  0
   13.8810   -6.8790    0.0000 C   0  0
   14.5960   -6.4660    0.0000 C   0  0
   15.3100   -6.8790    0.0000 C   0  0
   16.0250   -6.4660    0.0000 C   0  0
   16.7390   -6.8790    0.0000 C   0  0
   16.7390   -7.7040    0.0000 O   0  0
   19.5970   -1.9290    0.0000 C   0  0
   19.5970   -2.7540    0.0000 C   0  0
   18.8820   -3.1660    0.0000 C   0  0
   18.1680   -2.7540    0.0000 C   0  0
   17.4540   -3.1660    0.0000 C   0  0
   16.7390   -2.7540    0.0000 C   0  0
   16.7390   -1.9290    0.0000 C   0  0
   17.4540   -1.5160    0.0000 C   0  0
   17.4540   -0.6910    0.0000 C   0  0
   18.1680   -0.2790    0.0000 C   0  0
   18.8820   -0.6910    0.0000 C   0  0
   19.5970   -0.2790    0.0000 C   0  0
   20.3120   -0.6910    0.0000 C   0  0
   20.3120   -1.5160    0.0000 C   0  0
   21.0260   -1.9290    0.0000 C   0  0
   21.0260   -2.7540    0.0000 C   0  0
   20.3120   -3.1660    0.0000 C   0  0
   20.3120   -3.9910    0.0000 C   0  0
   19.5970   -4.4040    0.0000 C   0  0
   19.5970   -5.2290    0.0000 C   0  0
   20.3120   -5.6410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08246

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14925

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   20.5960   -6.8350    0.0000 C   0  0
   19.8820   -6.4230    0.0000 C   0  0  1  0  0  0
   19.1670   -6.8350    0.0000 C   0  0
   21.3110   -6.4230    0.0000 O   0  0
   18.4530   -6.4230    0.0000 O   0  0
   19.8820   -5.5980    0.0000 O   0  0
   22.0250   -6.8350    0.0000 P   0  0
   22.4380   -6.1210    0.0000 O   0  0
   21.6130   -7.5500    0.0000 O   0  5
   22.7400   -7.2480    0.0000 O   0  0
   23.4540   -6.8350    0.0000 C   0  0
   24.1690   -7.2480    0.0000 C   0  0
   24.8830   -6.8350    0.0000 N   0  3
   25.2960   -7.5500    0.0000 C   0  0
   25.5980   -6.4230    0.0000 C   0  0
   24.4700   -6.1210    0.0000 C   0  0
   17.0240   -8.8980    0.0000 C   0  0
   16.3090   -9.3100    0.0000 C   0  0
   16.3090  -10.1350    0.0000 C   0  0
   15.5950  -10.5480    0.0000 C   0  0
   14.8800  -10.1350    0.0000 C   0  0
   14.1660  -10.5480    0.0000 C   0  0
   13.4520  -10.1350    0.0000 C   0  0
   13.4520   -9.3100    0.0000 C   0  0
   12.7370   -8.8980    0.0000 C   0  0
   12.7370   -8.0730    0.0000 C   0  0
   13.4520   -7.6600    0.0000 C   0  0
   13.4520   -6.8350    0.0000 C   0  0
   14.1660   -6.4230    0.0000 C   0  0
   14.8800   -6.8350    0.0000 C   0  0
   15.5950   -6.4230    0.0000 C   0  0
   16.3090   -6.8350    0.0000 C   0  0
   17.0240   -6.4230    0.0000 C   0  0
   17.7380   -6.8350    0.0000 C   0  0
   17.7380   -7.6600    0.0000 O   0  0
   19.8820   -3.1230    0.0000 C   0  0
   19.8820   -3.9480    0.0000 C   0  0
   19.1670   -4.3600    0.0000 C   0  0
   18.4530   -3.9480    0.0000 C   0  0
   18.4530   -3.1230    0.0000 C   0  0
   17.7380   -2.7100    0.0000 C   0  0
   17.7380   -1.8850    0.0000 C   0  0
   18.4530   -1.4730    0.0000 C   0  0
   18.4530   -0.6480    0.0000 C   0  0
   19.1670   -0.2350    0.0000 C   0  0
   19.8820   -0.6480    0.0000 C   0  0
   20.5960   -0.2350    0.0000 C   0  0
   21.3110   -0.6480    0.0000 C   0  0
   21.3110   -1.4730    0.0000 C   0  0
   22.0250   -1.8850    0.0000 C   0  0
   22.0250   -2.7100    0.0000 C   0  0
   21.3110   -3.1230    0.0000 C   0  0
   21.3110   -3.9480    0.0000 C   0  0
   20.5960   -4.3600    0.0000 C   0  0
   20.5960   -5.1850    0.0000 C   0  0
   21.3110   -5.5980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08248

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14926

> <Molecular_Formula>
C46H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.515206

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.4220  -10.7300    0.0000 C   0  0
   27.4220  -11.5550    0.0000 C   0  0  1  0  0  0
   26.7080  -11.9670    0.0000 C   0  0
   28.1370  -10.3170    0.0000 O   0  0
   25.9940  -11.5550    0.0000 O   0  0
   28.1370  -11.9670    0.0000 O   0  0
   28.1370   -9.4920    0.0000 P   0  0
   27.3120   -9.4920    0.0000 O   0  0
   28.9620   -9.4920    0.0000 O   0  5
   28.1370   -8.6670    0.0000 O   0  0
   28.8510   -8.2550    0.0000 C   0  0
   28.8510   -7.4300    0.0000 C   0  0
   29.5660   -7.0170    0.0000 N   0  3
   29.9780   -7.7320    0.0000 C   0  0
   29.1530   -6.3030    0.0000 C   0  0
   30.2800   -6.6050    0.0000 C   0  0
   24.5650  -14.0300    0.0000 C   0  0
   23.8500  -14.4420    0.0000 C   0  0
   23.8500  -15.2670    0.0000 C   0  0
   23.1360  -15.6800    0.0000 C   0  0
   22.4210  -15.2670    0.0000 C   0  0
   21.7070  -15.6800    0.0000 C   0  0
   20.9920  -15.2670    0.0000 C   0  0
   20.9920  -14.4420    0.0000 C   0  0
   20.2780  -14.0300    0.0000 C   0  0
   20.2780  -13.2050    0.0000 C   0  0
   20.9920  -12.7920    0.0000 C   0  0
   20.9920  -11.9670    0.0000 C   0  0
   21.7070  -11.5550    0.0000 C   0  0
   22.4210  -11.9670    0.0000 C   0  0
   23.1360  -11.5550    0.0000 C   0  0
   23.8500  -11.9670    0.0000 C   0  0
   24.5650  -11.5550    0.0000 C   0  0
   25.2790  -11.9670    0.0000 C   0  0
   25.2790  -12.7920    0.0000 O   0  0
   43.8550  -11.9670    0.0000 C   0  0
   43.1410  -11.5550    0.0000 C   0  0
   42.4260  -11.9670    0.0000 C   0  0
   41.7120  -11.5550    0.0000 C   0  0
   40.9970  -11.9670    0.0000 C   0  0
   40.2830  -11.5550    0.0000 C   0  0
   39.5680  -11.9670    0.0000 C   0  0
   38.8540  -11.5550    0.0000 C   0  0
   38.1400  -11.9670    0.0000 C   0  0
   37.4250  -11.5550    0.0000 C   0  0
   36.7110  -11.9670    0.0000 C   0  0
   35.9960  -11.5550    0.0000 C   0  0
   35.2820  -11.9670    0.0000 C   0  0
   34.5670  -11.5550    0.0000 C   0  0
   33.8530  -11.9670    0.0000 C   0  0
   33.1380  -11.5550    0.0000 C   0  0
   32.4240  -11.9670    0.0000 C   0  0
   31.7090  -11.5550    0.0000 C   0  0
   30.9950  -11.9670    0.0000 C   0  0
   30.2800  -11.5550    0.0000 C   0  0
   29.5660  -11.9670    0.0000 C   0  0
   28.8510  -11.5550    0.0000 C   0  0
   28.8510  -10.7300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/22:0)

> <Source_Id>
HMDB08249

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14927

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.6200   -6.5200    0.0000 C   0  0
   29.6200   -5.6950    0.0000 C   0  0  1  0  0  0
   28.9050   -5.2830    0.0000 C   0  0
   28.9050   -6.9330    0.0000 O   0  0
   28.1900   -5.6950    0.0000 O   0  0
   30.3340   -5.2830    0.0000 O   0  0
   28.9050   -7.7580    0.0000 P   0  0
   28.0800   -7.7580    0.0000 O   0  0
   29.7300   -7.7580    0.0000 O   0  5
   28.9050   -8.5830    0.0000 O   0  0
   28.1900   -8.9950    0.0000 C   0  0
   28.1900   -9.8200    0.0000 C   0  0
   27.4760  -10.2330    0.0000 N   0  3
   27.0640   -9.5180    0.0000 C   0  0
   27.8890  -10.9470    0.0000 C   0  0
   26.7620  -10.6450    0.0000 C   0  0
   26.7620   -3.2200    0.0000 C   0  0
   26.0470   -2.8080    0.0000 C   0  0
   25.3330   -3.2200    0.0000 C   0  0
   24.6180   -2.8080    0.0000 C   0  0
   24.6180   -1.9830    0.0000 C   0  0
   23.9040   -1.5700    0.0000 C   0  0
   23.1890   -1.9830    0.0000 C   0  0
   23.1890   -2.8080    0.0000 C   0  0
   22.4750   -3.2200    0.0000 C   0  0
   22.4750   -4.0450    0.0000 C   0  0
   23.1890   -4.4580    0.0000 C   0  0
   23.1890   -5.2830    0.0000 C   0  0
   23.9040   -5.6950    0.0000 C   0  0
   24.6180   -5.2830    0.0000 C   0  0
   25.3330   -5.6950    0.0000 C   0  0
   26.0470   -5.2830    0.0000 C   0  0
   26.7620   -5.6950    0.0000 C   0  0
   27.4760   -5.2830    0.0000 C   0  0
   27.4760   -4.4580    0.0000 O   0  0
   45.3380   -4.0450    0.0000 C   0  0
   44.6230   -4.4580    0.0000 C   0  0
   43.9090   -4.0450    0.0000 C   0  0
   43.1940   -4.4580    0.0000 C   0  0
   42.4800   -4.0450    0.0000 C   0  0
   41.7660   -4.4580    0.0000 C   0  0
   41.0510   -4.0450    0.0000 C   0  0
   40.3360   -4.4580    0.0000 C   0  0
   40.3360   -5.2830    0.0000 C   0  0
   39.6220   -5.6950    0.0000 C   0  0
   38.9080   -5.2830    0.0000 C   0  0
   38.1930   -5.6950    0.0000 C   0  0
   37.4790   -5.2830    0.0000 C   0  0
   36.7640   -5.6950    0.0000 C   0  0
   36.0500   -5.2830    0.0000 C   0  0
   35.3350   -5.6950    0.0000 C   0  0
   34.6210   -5.2830    0.0000 C   0  0
   33.9060   -5.6950    0.0000 C   0  0
   33.1920   -5.2830    0.0000 C   0  0
   32.4770   -5.6950    0.0000 C   0  0
   31.7630   -5.2830    0.0000 C   0  0
   31.0480   -5.6950    0.0000 C   0  0
   31.0480   -6.5200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))

> <Source_Id>
HMDB08250

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14928

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.4400   -7.4050    0.0000 C   0  0
   27.4400   -6.5800    0.0000 C   0  0  1  0  0  0
   26.7260   -6.1670    0.0000 C   0  0
   26.7260   -7.8170    0.0000 O   0  0
   26.0110   -6.5800    0.0000 O   0  0
   28.1550   -6.1670    0.0000 O   0  0
   26.7260   -8.6420    0.0000 P   0  0
   25.9010   -8.6420    0.0000 O   0  0
   27.5510   -8.6420    0.0000 O   0  5
   26.7260   -9.4670    0.0000 O   0  0
   26.0110   -9.8800    0.0000 C   0  0
   26.0110  -10.7050    0.0000 C   0  0
   25.2970  -11.1170    0.0000 N   0  3
   24.8840  -10.4030    0.0000 C   0  0
   25.7090  -11.8320    0.0000 C   0  0
   24.5820  -11.5300    0.0000 C   0  0
   22.4390   -0.3920    0.0000 C   0  0
   22.4390   -1.2170    0.0000 C   0  0
   23.1530   -1.6300    0.0000 C   0  0
   23.1530   -2.4550    0.0000 C   0  0
   22.4390   -2.8670    0.0000 C   0  0
   22.4390   -3.6920    0.0000 C   0  0
   21.7240   -4.1050    0.0000 C   0  0
   21.0100   -3.6920    0.0000 C   0  0
   20.2950   -4.1050    0.0000 C   0  0
   20.2950   -4.9300    0.0000 C   0  0
   21.0100   -5.3420    0.0000 C   0  0
   21.0100   -6.1670    0.0000 C   0  0
   21.7240   -6.5800    0.0000 C   0  0
   22.4390   -6.1670    0.0000 C   0  0
   23.1530   -6.5800    0.0000 C   0  0
   23.8680   -6.1670    0.0000 C   0  0
   24.5820   -6.5800    0.0000 C   0  0
   25.2970   -6.1670    0.0000 C   0  0
   25.2970   -5.3420    0.0000 O   0  0
   33.1560   -4.9300    0.0000 C   0  0
   32.4410   -5.3420    0.0000 C   0  0
   31.7270   -4.9300    0.0000 C   0  0
   31.7270   -4.1050    0.0000 C   0  0
   31.0120   -3.6920    0.0000 C   0  0
   31.0120   -2.8670    0.0000 C   0  0
   31.7270   -2.4550    0.0000 C   0  0
   32.4410   -2.8670    0.0000 C   0  0
   33.1560   -2.4550    0.0000 C   0  0
   33.8700   -2.8670    0.0000 C   0  0
   33.8700   -3.6920    0.0000 C   0  0
   34.5850   -4.1050    0.0000 C   0  0
   34.5850   -4.9300    0.0000 C   0  0
   33.8700   -5.3420    0.0000 C   0  0
   33.8700   -6.1670    0.0000 C   0  0
   33.1560   -6.5800    0.0000 C   0  0
   32.4410   -6.1670    0.0000 C   0  0
   31.7270   -6.5800    0.0000 C   0  0
   31.0120   -6.1670    0.0000 C   0  0
   30.2980   -6.5800    0.0000 C   0  0
   29.5840   -6.1670    0.0000 C   0  0
   28.8690   -6.5800    0.0000 C   0  0
   28.8690   -7.4050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08252

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14929

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.7940   -8.3350    0.0000 C   0  0
   19.0800   -7.9220    0.0000 C   0  0  1  0  0  0
   18.3660   -8.3350    0.0000 C   0  0
   20.5090   -7.9220    0.0000 O   0  0
   17.6510   -7.9220    0.0000 O   0  0
   19.0800   -7.0970    0.0000 O   0  0
   21.2240   -8.3350    0.0000 P   0  0
   21.6360   -7.6200    0.0000 O   0  0
   20.8110   -9.0490    0.0000 O   0  5
   21.9380   -8.7470    0.0000 O   0  0
   22.6520   -8.3350    0.0000 C   0  0
   23.3670   -8.7470    0.0000 C   0  0
   24.0810   -8.3350    0.0000 N   0  3
   24.4940   -9.0490    0.0000 C   0  0
   24.7960   -7.9220    0.0000 C   0  0
   23.6690   -7.6200    0.0000 C   0  0
   16.2220  -10.3970    0.0000 C   0  0
   15.5080  -10.8100    0.0000 C   0  0
   15.5080  -11.6350    0.0000 C   0  0
   14.7930  -12.0470    0.0000 C   0  0
   14.0790  -11.6350    0.0000 C   0  0
   13.3640  -12.0470    0.0000 C   0  0
   12.6500  -11.6350    0.0000 C   0  0
   12.6500  -10.8100    0.0000 C   0  0
   11.9350  -10.3970    0.0000 C   0  0
   11.9350   -9.5720    0.0000 C   0  0
   12.6500   -9.1600    0.0000 C   0  0
   12.6500   -8.3350    0.0000 C   0  0
   13.3640   -7.9220    0.0000 C   0  0
   14.0790   -8.3350    0.0000 C   0  0
   14.7930   -7.9220    0.0000 C   0  0
   15.5080   -8.3350    0.0000 C   0  0
   16.2220   -7.9220    0.0000 C   0  0
   16.9370   -8.3350    0.0000 C   0  0
   16.9370   -9.1600    0.0000 O   0  0
   14.7930   -2.1470    0.0000 C   0  0
   15.5080   -1.7350    0.0000 C   0  0
   15.5080   -0.9100    0.0000 C   0  0
   16.2220   -0.4970    0.0000 C   0  0
   16.2220    0.3280    0.0000 C   0  0
   16.9370    0.7400    0.0000 C   0  0
   17.6510    0.3280    0.0000 C   0  0
   17.6510   -0.4970    0.0000 C   0  0
   18.3660   -0.9100    0.0000 C   0  0
   18.3660   -1.7350    0.0000 C   0  0
   17.6510   -2.1470    0.0000 C   0  0
   17.6510   -2.9720    0.0000 C   0  0
   16.9370   -3.3850    0.0000 C   0  0
   16.2220   -2.9720    0.0000 C   0  0
   15.5080   -3.3850    0.0000 C   0  0
   15.5080   -4.2100    0.0000 C   0  0
   16.2220   -4.6220    0.0000 C   0  0
   16.9370   -4.2100    0.0000 C   0  0
   17.6510   -4.6220    0.0000 C   0  0
   17.6510   -5.4470    0.0000 C   0  0
   18.3660   -5.8600    0.0000 C   0  0
   18.3660   -6.6850    0.0000 C   0  0
   17.6510   -7.0970    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08253

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14930

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   28.0310   -6.7500    0.0000 C   0  0
   28.0310   -5.9250    0.0000 C   0  0  1  0  0  0
   27.3170   -5.5120    0.0000 C   0  0
   27.3170   -7.1620    0.0000 O   0  0
   26.6020   -5.9250    0.0000 O   0  0
   28.7460   -5.5120    0.0000 O   0  0
   27.3170   -7.9870    0.0000 P   0  0
   26.4920   -7.9870    0.0000 O   0  0
   28.1420   -7.9870    0.0000 O   0  5
   27.3170   -8.8120    0.0000 O   0  0
   26.6020   -9.2250    0.0000 C   0  0
   26.6020  -10.0500    0.0000 C   0  0
   25.8880  -10.4620    0.0000 N   0  3
   25.4750   -9.7480    0.0000 C   0  0
   26.3000  -11.1770    0.0000 C   0  0
   25.1730  -10.8750    0.0000 C   0  0
   23.0300    0.2630    0.0000 C   0  0
   23.0300   -0.5620    0.0000 C   0  0
   23.7440   -0.9750    0.0000 C   0  0
   23.7440   -1.8000    0.0000 C   0  0
   23.0300   -2.2120    0.0000 C   0  0
   23.0300   -3.0370    0.0000 C   0  0
   22.3160   -3.4500    0.0000 C   0  0
   21.6010   -3.0370    0.0000 C   0  0
   20.8860   -3.4500    0.0000 C   0  0
   20.8860   -4.2750    0.0000 C   0  0
   21.6010   -4.6870    0.0000 C   0  0
   21.6010   -5.5120    0.0000 C   0  0
   22.3160   -5.9250    0.0000 C   0  0
   23.0300   -5.5120    0.0000 C   0  0
   23.7440   -5.9250    0.0000 C   0  0
   24.4590   -5.5120    0.0000 C   0  0
   25.1730   -5.9250    0.0000 C   0  0
   25.8880   -5.5120    0.0000 C   0  0
   25.8880   -4.6870    0.0000 O   0  0
   32.3180   -4.2750    0.0000 C   0  0
   31.6040   -4.6870    0.0000 C   0  0
   30.8890   -4.2750    0.0000 C   0  0
   30.8890   -3.4500    0.0000 C   0  0
   31.6040   -3.0370    0.0000 C   0  0
   31.6040   -2.2120    0.0000 C   0  0
   32.3180   -1.8000    0.0000 C   0  0
   33.0320   -2.2120    0.0000 C   0  0
   33.7470   -1.8000    0.0000 C   0  0
   34.4620   -2.2120    0.0000 C   0  0
   34.4620   -3.0370    0.0000 C   0  0
   35.1760   -3.4500    0.0000 C   0  0
   35.1760   -4.2750    0.0000 C   0  0
   34.4620   -4.6870    0.0000 C   0  0
   34.4620   -5.5120    0.0000 C   0  0
   33.7470   -5.9250    0.0000 C   0  0
   33.0320   -5.5120    0.0000 C   0  0
   32.3180   -5.9250    0.0000 C   0  0
   31.6040   -5.5120    0.0000 C   0  0
   30.8890   -5.9250    0.0000 C   0  0
   30.1750   -5.5120    0.0000 C   0  0
   29.4600   -5.9250    0.0000 C   0  0
   29.4600   -6.7500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08254

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14931

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.2090   -8.6080    0.0000 C   0  0
   20.4940   -8.1950    0.0000 C   0  0  1  0  0  0
   19.7800   -8.6080    0.0000 C   0  0
   21.9230   -8.1950    0.0000 O   0  0
   19.0650   -8.1950    0.0000 O   0  0
   20.4940   -7.3700    0.0000 O   0  0
   22.6380   -8.6080    0.0000 P   0  0
   23.0500   -7.8930    0.0000 O   0  0
   22.2250   -9.3220    0.0000 O   0  5
   23.3520   -9.0200    0.0000 O   0  0
   24.0670   -8.6080    0.0000 C   0  0
   24.7810   -9.0200    0.0000 C   0  0
   25.4960   -8.6080    0.0000 N   0  3
   25.9080   -9.3220    0.0000 C   0  0
   26.2100   -8.1950    0.0000 C   0  0
   25.0830   -7.8930    0.0000 C   0  0
   17.6360  -10.6700    0.0000 C   0  0
   16.9220  -11.0830    0.0000 C   0  0
   16.9220  -11.9080    0.0000 C   0  0
   16.2070  -12.3200    0.0000 C   0  0
   15.4930  -11.9080    0.0000 C   0  0
   14.7780  -12.3200    0.0000 C   0  0
   14.0640  -11.9080    0.0000 C   0  0
   14.0640  -11.0830    0.0000 C   0  0
   13.3500  -10.6700    0.0000 C   0  0
   13.3500   -9.8450    0.0000 C   0  0
   14.0640   -9.4330    0.0000 C   0  0
   14.0640   -8.6080    0.0000 C   0  0
   14.7780   -8.1950    0.0000 C   0  0
   15.4930   -8.6080    0.0000 C   0  0
   16.2070   -8.1950    0.0000 C   0  0
   16.9220   -8.6080    0.0000 C   0  0
   17.6360   -8.1950    0.0000 C   0  0
   18.3510   -8.6080    0.0000 C   0  0
   18.3510   -9.4330    0.0000 O   0  0
   15.4930   -1.1830    0.0000 C   0  0
   16.2070   -0.7700    0.0000 C   0  0
   16.2070    0.0550    0.0000 C   0  0
   16.9220    0.4670    0.0000 C   0  0
   17.6360    0.0550    0.0000 C   0  0
   18.3510    0.4670    0.0000 C   0  0
   19.0650    0.0550    0.0000 C   0  0
   19.0650   -0.7700    0.0000 C   0  0
   19.7800   -1.1830    0.0000 C   0  0
   19.7800   -2.0080    0.0000 C   0  0
   19.0650   -2.4200    0.0000 C   0  0
   19.0650   -3.2450    0.0000 C   0  0
   18.3510   -3.6580    0.0000 C   0  0
   17.6360   -3.2450    0.0000 C   0  0
   16.9220   -3.6580    0.0000 C   0  0
   16.9220   -4.4830    0.0000 C   0  0
   17.6360   -4.8950    0.0000 C   0  0
   18.3510   -4.4830    0.0000 C   0  0
   19.0650   -4.8950    0.0000 C   0  0
   19.0650   -5.7200    0.0000 C   0  0
   19.7800   -6.1330    0.0000 C   0  0
   19.7800   -6.9580    0.0000 C   0  0
   19.0650   -7.3700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08255

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14932

> <Molecular_Formula>
C48H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.530856

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   28.9460  -11.0430    0.0000 C   0  0
   28.9460  -11.8680    0.0000 C   0  0  1  0  0  0
   28.2310  -12.2800    0.0000 C   0  0
   29.6600  -10.6300    0.0000 O   0  0
   27.5170  -11.8680    0.0000 O   0  0
   29.6600  -12.2800    0.0000 O   0  0
   29.6600   -9.8060    0.0000 P   0  0
   28.8350   -9.8060    0.0000 O   0  0
   30.4850   -9.8060    0.0000 O   0  5
   29.6600   -8.9800    0.0000 O   0  0
   30.3750   -8.5680    0.0000 C   0  0
   30.3750   -7.7430    0.0000 C   0  0
   31.0890   -7.3300    0.0000 N   0  3
   31.5020   -8.0450    0.0000 C   0  0
   30.6770   -6.6160    0.0000 C   0  0
   31.8040   -6.9180    0.0000 C   0  0
   26.0880  -14.3430    0.0000 C   0  0
   25.3730  -14.7560    0.0000 C   0  0
   25.3730  -15.5800    0.0000 C   0  0
   24.6590  -15.9930    0.0000 C   0  0
   23.9440  -15.5800    0.0000 C   0  0
   23.2300  -15.9930    0.0000 C   0  0
   22.5160  -15.5800    0.0000 C   0  0
   22.5160  -14.7560    0.0000 C   0  0
   21.8010  -14.3430    0.0000 C   0  0
   21.8010  -13.5180    0.0000 C   0  0
   22.5160  -13.1060    0.0000 C   0  0
   22.5160  -12.2800    0.0000 C   0  0
   23.2300  -11.8680    0.0000 C   0  0
   23.9440  -12.2800    0.0000 C   0  0
   24.6590  -11.8680    0.0000 C   0  0
   25.3730  -12.2800    0.0000 C   0  0
   26.0880  -11.8680    0.0000 C   0  0
   26.8020  -12.2800    0.0000 C   0  0
   26.8020  -13.1060    0.0000 O   0  0
   46.8080  -12.2800    0.0000 C   0  0
   46.0930  -11.8680    0.0000 C   0  0
   45.3790  -12.2800    0.0000 C   0  0
   44.6640  -11.8680    0.0000 C   0  0
   43.9500  -12.2800    0.0000 C   0  0
   43.2350  -11.8680    0.0000 C   0  0
   42.5210  -12.2800    0.0000 C   0  0
   41.8060  -11.8680    0.0000 C   0  0
   41.0920  -12.2800    0.0000 C   0  0
   40.3770  -11.8680    0.0000 C   0  0
   39.6630  -12.2800    0.0000 C   0  0
   38.9480  -11.8680    0.0000 C   0  0
   38.2340  -12.2800    0.0000 C   0  0
   37.5190  -11.8680    0.0000 C   0  0
   36.8050  -12.2800    0.0000 C   0  0
   36.0900  -11.8680    0.0000 C   0  0
   35.3760  -12.2800    0.0000 C   0  0
   34.6620  -11.8680    0.0000 C   0  0
   33.9470  -12.2800    0.0000 C   0  0
   33.2330  -11.8680    0.0000 C   0  0
   32.5180  -12.2800    0.0000 C   0  0
   31.8040  -11.8680    0.0000 C   0  0
   31.0890  -12.2800    0.0000 C   0  0
   30.3750  -11.8680    0.0000 C   0  0
   30.3750  -11.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/24:0)

> <Source_Id>
HMDB08256

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14933

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   30.3970   -7.3240    0.0000 C   0  0
   30.3970   -6.4990    0.0000 C   0  0  1  0  0  0
   29.6820   -6.0860    0.0000 C   0  0
   29.6820   -7.7360    0.0000 O   0  0
   28.9680   -6.4990    0.0000 O   0  0
   31.1110   -6.0860    0.0000 O   0  0
   29.6820   -8.5610    0.0000 P   0  0
   28.8570   -8.5610    0.0000 O   0  0
   30.5070   -8.5610    0.0000 O   0  5
   29.6820   -9.3860    0.0000 O   0  0
   28.9680   -9.7990    0.0000 C   0  0
   28.9680  -10.6240    0.0000 C   0  0
   28.2530  -11.0360    0.0000 N   0  3
   27.8410  -10.3220    0.0000 C   0  0
   28.6660  -11.7500    0.0000 C   0  0
   27.5390  -11.4490    0.0000 C   0  0
   27.5390   -4.0240    0.0000 C   0  0
   26.8240   -3.6110    0.0000 C   0  0
   26.1100   -4.0240    0.0000 C   0  0
   25.3950   -3.6110    0.0000 C   0  0
   25.3950   -2.7860    0.0000 C   0  0
   24.6810   -2.3740    0.0000 C   0  0
   23.9660   -2.7860    0.0000 C   0  0
   23.9660   -3.6110    0.0000 C   0  0
   23.2520   -4.0240    0.0000 C   0  0
   23.2520   -4.8490    0.0000 C   0  0
   23.9660   -5.2610    0.0000 C   0  0
   23.9660   -6.0860    0.0000 C   0  0
   24.6810   -6.4990    0.0000 C   0  0
   25.3950   -6.0860    0.0000 C   0  0
   26.1100   -6.4990    0.0000 C   0  0
   26.8240   -6.0860    0.0000 C   0  0
   27.5390   -6.4990    0.0000 C   0  0
   28.2530   -6.0860    0.0000 C   0  0
   28.2530   -5.2610    0.0000 O   0  0
   47.5440   -4.8490    0.0000 C   0  0
   46.8300   -5.2610    0.0000 C   0  0
   46.1150   -4.8490    0.0000 C   0  0
   45.4010   -5.2610    0.0000 C   0  0
   44.6860   -4.8490    0.0000 C   0  0
   43.9720   -5.2610    0.0000 C   0  0
   43.2570   -4.8490    0.0000 C   0  0
   42.5430   -5.2610    0.0000 C   0  0
   42.5430   -6.0860    0.0000 C   0  0
   41.8280   -6.4990    0.0000 C   0  0
   41.1140   -6.0860    0.0000 C   0  0
   40.3990   -6.4990    0.0000 C   0  0
   39.6850   -6.0860    0.0000 C   0  0
   38.9700   -6.4990    0.0000 C   0  0
   38.2560   -6.0860    0.0000 C   0  0
   37.5410   -6.4990    0.0000 C   0  0
   36.8270   -6.0860    0.0000 C   0  0
   36.1120   -6.4990    0.0000 C   0  0
   35.3980   -6.0860    0.0000 C   0  0
   34.6840   -6.4990    0.0000 C   0  0
   33.9690   -6.0860    0.0000 C   0  0
   33.2550   -6.4990    0.0000 C   0  0
   32.5400   -6.0860    0.0000 C   0  0
   31.8260   -6.4990    0.0000 C   0  0
   31.8260   -7.3240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))

> <Source_Id>
HMDB08257

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14934

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.5190   -5.6440    0.0000 C   0  0
   19.8050   -5.2310    0.0000 C   0  0
   19.0900   -5.6440    0.0000 C   0  0
   21.2340   -5.2310    0.0000 O   0  0
   18.3760   -5.2310    0.0000 O   0  0
   19.8050   -4.4060    0.0000 O   0  0
   21.9480   -5.6440    0.0000 P   0  0
   22.3610   -4.9290    0.0000 O   0  0
   21.5360   -6.3580    0.0000 O   0  5
   22.6630   -6.0560    0.0000 O   0  0
   23.3770   -5.6440    0.0000 C   0  0
   24.0920   -6.0560    0.0000 C   0  0
   24.8060   -5.6440    0.0000 N   0  3
   25.2190   -6.3580    0.0000 C   0  0
   25.5210   -5.2310    0.0000 C   0  0
   24.3940   -4.9290    0.0000 C   0  0
   16.9470   -7.7060    0.0000 C   0  0
   16.2330   -8.1190    0.0000 C   0  0
   16.2330   -8.9440    0.0000 C   0  0
   15.5180   -9.3560    0.0000 C   0  0
   14.8040   -8.9440    0.0000 C   0  0
   14.0890   -9.3560    0.0000 C   0  0
   13.3750   -8.9440    0.0000 C   0  0
   13.3750   -8.1190    0.0000 C   0  0
   12.6600   -7.7060    0.0000 C   0  0
   12.6600   -6.8810    0.0000 C   0  0
   13.3750   -6.4690    0.0000 C   0  0
   13.3750   -5.6440    0.0000 C   0  0
   14.0890   -5.2310    0.0000 C   0  0
   14.8040   -5.6440    0.0000 C   0  0
   15.5180   -5.2310    0.0000 C   0  0
   16.2330   -5.6440    0.0000 C   0  0
   16.9470   -5.2310    0.0000 C   0  0
   17.6620   -5.6440    0.0000 C   0  0
   17.6620   -6.4690    0.0000 O   0  0
   19.0900   -3.9940    0.0000 C   0  0
   19.0900   -3.1690    0.0000 C   0  0
   19.8050   -2.7560    0.0000 C   0  0
   20.5190   -3.1690    0.0000 C   0  0
   21.2340   -2.7560    0.0000 C   0  0
   21.9480   -3.1690    0.0000 C   0  0
   22.6630   -2.7560    0.0000 C   0  0
   23.3770   -3.1690    0.0000 C   0  0
   24.0920   -2.7560    0.0000 C   0  0
   24.8060   -3.1690    0.0000 C   0  0
   25.5210   -2.7560    0.0000 C   0  0
   26.2350   -3.1690    0.0000 C   0  0
   26.9500   -2.7560    0.0000 C   0  0
   27.6640   -3.1690    0.0000 C   0  0
   28.3790   -2.7560    0.0000 C   0  0
   29.0930   -3.1690    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/dm16:0)

> <Source_Id>
HMDB08258

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14935

> <Molecular_Formula>
C42H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.535941

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.3510  -14.7710    0.0000 C   0  0
   18.6370  -14.3580    0.0000 C   0  0
   17.9220  -14.7710    0.0000 C   0  0
   20.0660  -14.3580    0.0000 O   0  0
   17.2080  -14.3580    0.0000 O   0  0
   18.6370  -13.5340    0.0000 O   0  0
   20.7800  -14.7710    0.0000 P   0  0
   21.1930  -14.0570    0.0000 O   0  0
   20.3680  -15.4860    0.0000 O   0  5
   21.4950  -15.1840    0.0000 O   0  0
   22.2090  -14.7710    0.0000 C   0  0
   22.9240  -15.1840    0.0000 C   0  0
   23.6380  -14.7710    0.0000 N   0  3
   24.0510  -15.4860    0.0000 C   0  0
   24.3530  -14.3580    0.0000 C   0  0
   23.2260  -14.0570    0.0000 C   0  0
   15.7790  -16.8340    0.0000 C   0  0
   15.0650  -17.2460    0.0000 C   0  0
   15.0650  -18.0710    0.0000 C   0  0
   14.3500  -18.4840    0.0000 C   0  0
   13.6360  -18.0710    0.0000 C   0  0
   12.9210  -18.4840    0.0000 C   0  0
   12.2070  -18.0710    0.0000 C   0  0
   12.2070  -17.2460    0.0000 C   0  0
   11.4920  -16.8340    0.0000 C   0  0
   11.4920  -16.0090    0.0000 C   0  0
   12.2070  -15.5960    0.0000 C   0  0
   12.2070  -14.7710    0.0000 C   0  0
   12.9210  -14.3580    0.0000 C   0  0
   13.6360  -14.7710    0.0000 C   0  0
   14.3500  -14.3580    0.0000 C   0  0
   15.0650  -14.7710    0.0000 C   0  0
   15.7790  -14.3580    0.0000 C   0  0
   16.4940  -14.7710    0.0000 C   0  0
   16.4940  -15.5960    0.0000 O   0  0
   17.9220  -13.1210    0.0000 C   0  0
   17.9220  -12.2960    0.0000 C   0  0
   18.6370  -11.8840    0.0000 C   0  0
   19.3510  -12.2960    0.0000 C   0  0
   20.0660  -11.8840    0.0000 C   0  0
   20.7800  -12.2960    0.0000 C   0  0
   21.4950  -11.8840    0.0000 C   0  0
   22.2090  -12.2960    0.0000 C   0  0
   22.9240  -11.8840    0.0000 C   0  0
   23.6380  -12.2960    0.0000 C   0  0
   24.3530  -11.8840    0.0000 C   0  0
   25.0670  -12.2960    0.0000 C   0  0
   25.7820  -11.8840    0.0000 C   0  0
   26.4960  -12.2960    0.0000 C   0  0
   27.2110  -11.8840    0.0000 C   0  0
   27.9250  -12.2960    0.0000 C   0  0
   28.6400  -11.8840    0.0000 C   0  0
   29.3540  -12.2960    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:0)

> <Source_Id>
HMDB08259

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14936

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.0520   -6.9060    0.0000 C   0  0
   20.3370   -6.4940    0.0000 C   0  0
   19.6230   -6.9060    0.0000 C   0  0
   21.7660   -6.4940    0.0000 O   0  0
   18.9080   -6.4940    0.0000 O   0  0
   20.3370   -5.6690    0.0000 O   0  0
   22.4810   -6.9060    0.0000 P   0  0
   22.8930   -6.1920    0.0000 O   0  0
   22.0680   -7.6210    0.0000 O   0  5
   23.1950   -7.3190    0.0000 O   0  0
   23.9100   -6.9060    0.0000 C   0  0
   24.6240   -7.3190    0.0000 C   0  0
   25.3380   -6.9060    0.0000 N   0  3
   25.7510   -7.6210    0.0000 C   0  0
   26.0530   -6.4940    0.0000 C   0  0
   24.9260   -6.1920    0.0000 C   0  0
   17.4790   -8.9690    0.0000 C   0  0
   16.7650   -9.3820    0.0000 C   0  0
   16.7650  -10.2060    0.0000 C   0  0
   16.0500  -10.6190    0.0000 C   0  0
   15.3360  -10.2060    0.0000 C   0  0
   14.6220  -10.6190    0.0000 C   0  0
   13.9070  -10.2060    0.0000 C   0  0
   13.9070   -9.3820    0.0000 C   0  0
   13.1920   -8.9690    0.0000 C   0  0
   13.1920   -8.1440    0.0000 C   0  0
   13.9070   -7.7320    0.0000 C   0  0
   13.9070   -6.9060    0.0000 C   0  0
   14.6220   -6.4940    0.0000 C   0  0
   15.3360   -6.9060    0.0000 C   0  0
   16.0500   -6.4940    0.0000 C   0  0
   16.7650   -6.9060    0.0000 C   0  0
   17.4790   -6.4940    0.0000 C   0  0
   18.1940   -6.9060    0.0000 C   0  0
   18.1940   -7.7320    0.0000 O   0  0
   19.6230   -5.2560    0.0000 C   0  0
   19.6230   -4.4320    0.0000 C   0  0
   20.3370   -4.0190    0.0000 C   0  0
   20.3370   -3.1940    0.0000 C   0  0
   21.0520   -2.7820    0.0000 C   0  0
   21.0520   -1.9560    0.0000 C   0  0
   21.7660   -1.5440    0.0000 C   0  0
   21.7660   -0.7190    0.0000 C   0  0
   22.4810   -0.3060    0.0000 C   0  0
   22.4810    0.5180    0.0000 C   0  0
   23.1950    0.9310    0.0000 C   0  0
   23.9100    0.5180    0.0000 C   0  0
   23.9100   -0.3060    0.0000 C   0  0
   23.1950   -0.7190    0.0000 C   0  0
   23.1950   -1.5440    0.0000 C   0  0
   22.4810   -1.9560    0.0000 C   0  0
   22.4810   -2.7820    0.0000 C   0  0
   21.7660   -3.1940    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:1(11Z))

> <Source_Id>
HMDB08260

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14937

> <Molecular_Formula>
C44H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.551591

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.1720   -7.0690    0.0000 C   0  0
   20.4580   -6.6570    0.0000 C   0  0
   19.7430   -7.0690    0.0000 C   0  0
   21.8870   -6.6570    0.0000 O   0  0
   19.0290   -6.6570    0.0000 O   0  0
   20.4580   -5.8320    0.0000 O   0  0
   22.6010   -7.0690    0.0000 P   0  0
   23.0140   -6.3550    0.0000 O   0  0
   22.1890   -7.7840    0.0000 O   0  5
   23.3160   -7.4820    0.0000 O   0  0
   24.0300   -7.0690    0.0000 C   0  0
   24.7450   -7.4820    0.0000 C   0  0
   25.4590   -7.0690    0.0000 N   0  3
   25.8720   -7.7840    0.0000 C   0  0
   26.1740   -6.6570    0.0000 C   0  0
   25.0470   -6.3550    0.0000 C   0  0
   17.6000   -9.1320    0.0000 C   0  0
   16.8860   -9.5440    0.0000 C   0  0
   16.8860  -10.3690    0.0000 C   0  0
   16.1710  -10.7820    0.0000 C   0  0
   15.4570  -10.3690    0.0000 C   0  0
   14.7420  -10.7820    0.0000 C   0  0
   14.0280  -10.3690    0.0000 C   0  0
   14.0280   -9.5440    0.0000 C   0  0
   13.3130   -9.1320    0.0000 C   0  0
   13.3130   -8.3070    0.0000 C   0  0
   14.0280   -7.8940    0.0000 C   0  0
   14.0280   -7.0690    0.0000 C   0  0
   14.7420   -6.6570    0.0000 C   0  0
   15.4570   -7.0690    0.0000 C   0  0
   16.1710   -6.6570    0.0000 C   0  0
   16.8860   -7.0690    0.0000 C   0  0
   17.6000   -6.6570    0.0000 C   0  0
   18.3140   -7.0690    0.0000 C   0  0
   18.3140   -7.8940    0.0000 O   0  0
   19.7430   -5.4190    0.0000 C   0  0
   19.7430   -4.5940    0.0000 C   0  0
   20.4580   -4.1820    0.0000 C   0  0
   20.4580   -3.3570    0.0000 C   0  0
   21.1720   -2.9440    0.0000 C   0  0
   21.1720   -2.1190    0.0000 C   0  0
   21.8870   -1.7070    0.0000 C   0  0
   21.8870   -0.8820    0.0000 C   0  0
   22.6010   -0.4690    0.0000 C   0  0
   23.3160   -0.8820    0.0000 C   0  0
   23.3160   -1.7070    0.0000 C   0  0
   22.6010   -2.1190    0.0000 C   0  0
   22.6010   -2.9440    0.0000 C   0  0
   21.8870   -3.3570    0.0000 C   0  0
   21.8870   -4.1820    0.0000 C   0  0
   21.1720   -4.5940    0.0000 C   0  0
   21.1720   -5.4190    0.0000 C   0  0
   21.8870   -5.8320    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:1(9Z))

> <Source_Id>
HMDB08261

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14938

> <Molecular_Formula>
C44H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   38.9550  -17.4250    0.0000 C   0  0
   38.9550  -18.2500    0.0000 C   0  0  1  0  0  0
   38.2400  -18.6630    0.0000 C   0  0
   39.6690  -17.0130    0.0000 O   0  0
   37.5260  -18.2500    0.0000 O   0  0
   39.6690  -18.6630    0.0000 O   0  0
   39.6690  -16.1880    0.0000 P   0  0
   38.8440  -16.1880    0.0000 O   0  0
   40.4940  -16.1880    0.0000 O   0  5
   39.6690  -15.3630    0.0000 O   0  0
   40.3840  -14.9500    0.0000 C   0  0
   40.3840  -14.1250    0.0000 C   0  0
   41.0980  -13.7130    0.0000 N   0  3
   41.5110  -14.4270    0.0000 C   0  0
   40.6860  -12.9980    0.0000 C   0  0
   41.8130  -13.3000    0.0000 C   0  0
   23.2370  -18.2500    0.0000 C   0  0
   23.9510  -18.6630    0.0000 C   0  0
   24.6660  -18.2500    0.0000 C   0  0
   25.3800  -18.6630    0.0000 C   0  0
   26.0940  -18.2500    0.0000 C   0  0
   26.8090  -18.6630    0.0000 C   0  0
   27.5230  -18.2500    0.0000 C   0  0
   28.2380  -18.6630    0.0000 C   0  0
   28.9520  -18.2500    0.0000 C   0  0
   29.6670  -18.6630    0.0000 C   0  0
   30.3810  -18.2500    0.0000 C   0  0
   31.0960  -18.6630    0.0000 C   0  0
   31.8100  -18.2500    0.0000 C   0  0
   32.5250  -18.6630    0.0000 C   0  0
   33.2390  -18.2500    0.0000 C   0  0
   33.9540  -18.6630    0.0000 C   0  0
   34.6680  -18.2500    0.0000 C   0  0
   35.3830  -18.6630    0.0000 C   0  0
   36.0970  -18.2500    0.0000 C   0  0
   36.8120  -18.6630    0.0000 C   0  0
   36.8120  -19.4880    0.0000 O   0  0
   49.6720  -18.6630    0.0000 C   0  0
   48.9580  -18.2500    0.0000 C   0  0
   48.2430  -18.6630    0.0000 C   0  0
   47.5290  -18.2500    0.0000 C   0  0
   46.8140  -18.6630    0.0000 C   0  0
   46.1000  -18.2500    0.0000 C   0  0
   45.3850  -18.6630    0.0000 C   0  0
   44.6710  -18.2500    0.0000 C   0  0
   43.9560  -18.6630    0.0000 C   0  0
   43.2420  -18.2500    0.0000 C   0  0
   42.5270  -18.6630    0.0000 C   0  0
   41.8130  -18.2500    0.0000 C   0  0
   41.0980  -18.6630    0.0000 C   0  0
   40.3840  -18.2500    0.0000 C   0  0
   40.3840  -17.4250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/14:0)
LMGP01011000

> <Source_Id>
HMDB08262
LMGP01011000

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
14939

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   39.9960   -8.4920    0.0000 C   0  0
   39.9960   -7.6670    0.0000 C   0  0  1  0  0  0
   39.2820   -7.2540    0.0000 C   0  0
   39.2820   -8.9040    0.0000 O   0  0
   38.5670   -7.6670    0.0000 O   0  0
   40.7110   -7.2540    0.0000 O   0  0
   39.2820   -9.7290    0.0000 P   0  0
   40.1070   -9.7290    0.0000 O   0  0
   38.4570   -9.7290    0.0000 O   0  5
   39.2820  -10.5540    0.0000 O   0  0
   38.5670  -10.9670    0.0000 C   0  0
   38.5670  -11.7920    0.0000 C   0  0
   37.8530  -12.2040    0.0000 N   0  3
   37.4400  -11.4900    0.0000 C   0  0
   38.2650  -12.9190    0.0000 C   0  0
   37.1380  -12.6170    0.0000 C   0  0
   24.2780   -7.6670    0.0000 C   0  0
   24.9920   -7.2540    0.0000 C   0  0
   25.7070   -7.6670    0.0000 C   0  0
   26.4210   -7.2540    0.0000 C   0  0
   27.1360   -7.6670    0.0000 C   0  0
   27.8500   -7.2540    0.0000 C   0  0
   28.5650   -7.6670    0.0000 C   0  0
   29.2790   -7.2540    0.0000 C   0  0
   29.9940   -7.6670    0.0000 C   0  0
   30.7080   -7.2540    0.0000 C   0  0
   31.4230   -7.6670    0.0000 C   0  0
   32.1370   -7.2540    0.0000 C   0  0
   32.8520   -7.6670    0.0000 C   0  0
   33.5660   -7.2540    0.0000 C   0  0
   34.2800   -7.6670    0.0000 C   0  0
   34.9950   -7.2540    0.0000 C   0  0
   35.7090   -7.6670    0.0000 C   0  0
   36.4240   -7.2540    0.0000 C   0  0
   37.1380   -7.6670    0.0000 C   0  0
   37.8530   -7.2540    0.0000 C   0  0
   37.8530   -6.4290    0.0000 O   0  0
   46.4260   -4.7790    0.0000 C   0  0
   47.1410   -5.1920    0.0000 C   0  0
   47.1410   -6.0170    0.0000 C   0  0
   47.8550   -6.4290    0.0000 C   0  0
   47.8550   -7.2540    0.0000 C   0  0
   47.1410   -7.6670    0.0000 C   0  0
   46.4260   -7.2540    0.0000 C   0  0
   45.7120   -7.6670    0.0000 C   0  0
   44.9980   -7.2540    0.0000 C   0  0
   44.2830   -7.6670    0.0000 C   0  0
   43.5690   -7.2540    0.0000 C   0  0
   42.8540   -7.6670    0.0000 C   0  0
   42.1400   -7.2540    0.0000 C   0  0
   41.4250   -7.6670    0.0000 C   0  0
   41.4250   -8.4920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/14:1(9Z))

> <Source_Id>
HMDB08263

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14940

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   40.2570   -7.4720    0.0000 C   0  0
   40.2570   -6.6470    0.0000 C   0  0  1  0  0  0
   39.5430   -6.2350    0.0000 C   0  0
   39.5430   -7.8850    0.0000 O   0  0
   38.8280   -6.6470    0.0000 O   0  0
   40.9720   -6.2350    0.0000 O   0  0
   39.5430   -8.7100    0.0000 P   0  0
   40.3680   -8.7100    0.0000 O   0  0
   38.7180   -8.7100    0.0000 O   0  5
   39.5430   -9.5350    0.0000 O   0  0
   38.8280   -9.9470    0.0000 C   0  0
   38.8280  -10.7720    0.0000 C   0  0
   38.1140  -11.1850    0.0000 N   0  3
   37.7010  -10.4700    0.0000 C   0  0
   38.5260  -11.8990    0.0000 C   0  0
   37.4000  -11.5970    0.0000 C   0  0
   24.5390   -6.6470    0.0000 C   0  0
   25.2540   -6.2350    0.0000 C   0  0
   25.9680   -6.6470    0.0000 C   0  0
   26.6820   -6.2350    0.0000 C   0  0
   27.3970   -6.6470    0.0000 C   0  0
   28.1110   -6.2350    0.0000 C   0  0
   28.8260   -6.6470    0.0000 C   0  0
   29.5400   -6.2350    0.0000 C   0  0
   30.2550   -6.6470    0.0000 C   0  0
   30.9690   -6.2350    0.0000 C   0  0
   31.6840   -6.6470    0.0000 C   0  0
   32.3980   -6.2350    0.0000 C   0  0
   33.1130   -6.6470    0.0000 C   0  0
   33.8270   -6.2350    0.0000 C   0  0
   34.5420   -6.6470    0.0000 C   0  0
   35.2560   -6.2350    0.0000 C   0  0
   35.9700   -6.6470    0.0000 C   0  0
   36.6850   -6.2350    0.0000 C   0  0
   37.4000   -6.6470    0.0000 C   0  0
   38.1140   -6.2350    0.0000 C   0  0
   38.1140   -5.4100    0.0000 O   0  0
   51.6890   -6.6470    0.0000 C   0  0
   50.9740   -6.2350    0.0000 C   0  0
   50.2600   -6.6470    0.0000 C   0  0
   49.5460   -6.2350    0.0000 C   0  0
   48.8310   -6.6470    0.0000 C   0  0
   48.1160   -6.2350    0.0000 C   0  0
   47.4020   -6.6470    0.0000 C   0  0
   46.6880   -6.2350    0.0000 C   0  0
   45.9730   -6.6470    0.0000 C   0  0
   45.2590   -6.2350    0.0000 C   0  0
   44.5440   -6.6470    0.0000 C   0  0
   43.8300   -6.2350    0.0000 C   0  0
   43.1150   -6.6470    0.0000 C   0  0
   42.4010   -6.2350    0.0000 C   0  0
   41.6860   -6.6470    0.0000 C   0  0
   41.6860   -7.4720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/15:0)

> <Source_Id>
HMDB08264

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
14941

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   39.6010  -18.0680    0.0000 C   0  0
   39.6010  -18.8920    0.0000 C   0  0  1  0  0  0
   38.8860  -19.3050    0.0000 C   0  0
   40.3150  -17.6550    0.0000 O   0  0
   38.1720  -18.8920    0.0000 O   0  0
   40.3150  -19.3050    0.0000 O   0  0
   40.3150  -16.8300    0.0000 P   0  0
   39.4900  -16.8300    0.0000 O   0  0
   41.1400  -16.8300    0.0000 O   0  5
   40.3150  -16.0050    0.0000 O   0  0
   41.0300  -15.5920    0.0000 C   0  0
   41.0300  -14.7680    0.0000 C   0  0
   41.7440  -14.3550    0.0000 N   0  3
   42.1570  -15.0690    0.0000 C   0  0
   41.3320  -13.6400    0.0000 C   0  0
   42.4590  -13.9420    0.0000 C   0  0
   23.8830  -18.8920    0.0000 C   0  0
   24.5970  -19.3050    0.0000 C   0  0
   25.3120  -18.8920    0.0000 C   0  0
   26.0260  -19.3050    0.0000 C   0  0
   26.7400  -18.8920    0.0000 C   0  0
   27.4550  -19.3050    0.0000 C   0  0
   28.1690  -18.8920    0.0000 C   0  0
   28.8840  -19.3050    0.0000 C   0  0
   29.5980  -18.8920    0.0000 C   0  0
   30.3130  -19.3050    0.0000 C   0  0
   31.0270  -18.8920    0.0000 C   0  0
   31.7420  -19.3050    0.0000 C   0  0
   32.4560  -18.8920    0.0000 C   0  0
   33.1710  -19.3050    0.0000 C   0  0
   33.8850  -18.8920    0.0000 C   0  0
   34.6000  -19.3050    0.0000 C   0  0
   35.3140  -18.8920    0.0000 C   0  0
   36.0290  -19.3050    0.0000 C   0  0
   36.7430  -18.8920    0.0000 C   0  0
   37.4580  -19.3050    0.0000 C   0  0
   37.4580  -20.1300    0.0000 O   0  0
   51.7470  -19.3050    0.0000 C   0  0
   51.0320  -18.8920    0.0000 C   0  0
   50.3180  -19.3050    0.0000 C   0  0
   49.6040  -18.8920    0.0000 C   0  0
   48.8890  -19.3050    0.0000 C   0  0
   48.1750  -18.8920    0.0000 C   0  0
   47.4600  -19.3050    0.0000 C   0  0
   46.7460  -18.8920    0.0000 C   0  0
   46.0310  -19.3050    0.0000 C   0  0
   45.3170  -18.8920    0.0000 C   0  0
   44.6020  -19.3050    0.0000 C   0  0
   43.8880  -18.8920    0.0000 C   0  0
   43.1730  -19.3050    0.0000 C   0  0
   42.4590  -18.8920    0.0000 C   0  0
   41.7440  -19.3050    0.0000 C   0  0
   41.0300  -18.8920    0.0000 C   0  0
   41.0300  -18.0680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/16:0)
LMGP01011002

> <Source_Id>
HMDB08265
LMGP01011002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
14942

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   39.9530   -8.7550    0.0000 C   0  0
   39.9530   -7.9300    0.0000 C   0  0  1  0  0  0
   39.2380   -7.5180    0.0000 C   0  0
   39.2380   -9.1680    0.0000 O   0  0
   38.5240   -7.9300    0.0000 O   0  0
   40.6670   -7.5180    0.0000 O   0  0
   39.2380   -9.9930    0.0000 P   0  0
   40.0630   -9.9930    0.0000 O   0  0
   38.4130   -9.9930    0.0000 O   0  5
   39.2380  -10.8180    0.0000 O   0  0
   38.5240  -11.2300    0.0000 C   0  0
   38.5240  -12.0550    0.0000 C   0  0
   37.8090  -12.4680    0.0000 N   0  3
   37.3970  -11.7530    0.0000 C   0  0
   38.2220  -13.1820    0.0000 C   0  0
   37.0950  -12.8800    0.0000 C   0  0
   24.2340   -7.9300    0.0000 C   0  0
   24.9490   -7.5180    0.0000 C   0  0
   25.6630   -7.9300    0.0000 C   0  0
   26.3780   -7.5180    0.0000 C   0  0
   27.0920   -7.9300    0.0000 C   0  0
   27.8070   -7.5180    0.0000 C   0  0
   28.5210   -7.9300    0.0000 C   0  0
   29.2360   -7.5180    0.0000 C   0  0
   29.9500   -7.9300    0.0000 C   0  0
   30.6650   -7.5180    0.0000 C   0  0
   31.3790   -7.9300    0.0000 C   0  0
   32.0940   -7.5180    0.0000 C   0  0
   32.8080   -7.9300    0.0000 C   0  0
   33.5230   -7.5180    0.0000 C   0  0
   34.2370   -7.9300    0.0000 C   0  0
   34.9520   -7.5180    0.0000 C   0  0
   35.6660   -7.9300    0.0000 C   0  0
   36.3800   -7.5180    0.0000 C   0  0
   37.0950   -7.9300    0.0000 C   0  0
   37.8090   -7.5180    0.0000 C   0  0
   37.8090   -6.6930    0.0000 O   0  0
   45.6690   -3.8050    0.0000 C   0  0
   46.3830   -4.2180    0.0000 C   0  0
   46.3830   -5.0430    0.0000 C   0  0
   47.0980   -5.4550    0.0000 C   0  0
   47.0980   -6.2800    0.0000 C   0  0
   47.8120   -6.6930    0.0000 C   0  0
   47.8120   -7.5180    0.0000 C   0  0
   47.0980   -7.9300    0.0000 C   0  0
   46.3830   -7.5180    0.0000 C   0  0
   45.6690   -7.9300    0.0000 C   0  0
   44.9540   -7.5180    0.0000 C   0  0
   44.2400   -7.9300    0.0000 C   0  0
   43.5250   -7.5180    0.0000 C   0  0
   42.8110   -7.9300    0.0000 C   0  0
   42.0960   -7.5180    0.0000 C   0  0
   41.3820   -7.9300    0.0000 C   0  0
   41.3820   -8.7550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/16:1(9Z))

> <Source_Id>
HMDB08266

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14943

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   39.7030  -16.6110    0.0000 C   0  0
   39.7030  -17.4360    0.0000 C   0  0  1  0  0  0
   38.9880  -17.8480    0.0000 C   0  0
   40.4170  -16.1980    0.0000 O   0  0
   38.2740  -17.4360    0.0000 O   0  0
   40.4170  -17.8480    0.0000 O   0  0
   40.4170  -15.3740    0.0000 P   0  0
   39.5920  -15.3740    0.0000 O   0  0
   41.2420  -15.3740    0.0000 O   0  5
   40.4170  -14.5480    0.0000 O   0  0
   41.1320  -14.1360    0.0000 C   0  0
   41.1320  -13.3110    0.0000 C   0  0
   41.8460  -12.8980    0.0000 N   0  3
   42.2590  -13.6130    0.0000 C   0  0
   41.4340  -12.1840    0.0000 C   0  0
   42.5610  -12.4860    0.0000 C   0  0
   23.9840  -17.4360    0.0000 C   0  0
   24.6990  -17.8480    0.0000 C   0  0
   25.4130  -17.4360    0.0000 C   0  0
   26.1280  -17.8480    0.0000 C   0  0
   26.8420  -17.4360    0.0000 C   0  0
   27.5570  -17.8480    0.0000 C   0  0
   28.2710  -17.4360    0.0000 C   0  0
   28.9860  -17.8480    0.0000 C   0  0
   29.7000  -17.4360    0.0000 C   0  0
   30.4150  -17.8480    0.0000 C   0  0
   31.1290  -17.4360    0.0000 C   0  0
   31.8440  -17.8480    0.0000 C   0  0
   32.5580  -17.4360    0.0000 C   0  0
   33.2720  -17.8480    0.0000 C   0  0
   33.9870  -17.4360    0.0000 C   0  0
   34.7010  -17.8480    0.0000 C   0  0
   35.4160  -17.4360    0.0000 C   0  0
   36.1300  -17.8480    0.0000 C   0  0
   36.8450  -17.4360    0.0000 C   0  0
   37.5590  -17.8480    0.0000 C   0  0
   37.5590  -18.6740    0.0000 O   0  0
   53.2780  -17.8480    0.0000 C   0  0
   52.5630  -17.4360    0.0000 C   0  0
   51.8490  -17.8480    0.0000 C   0  0
   51.1340  -17.4360    0.0000 C   0  0
   50.4200  -17.8480    0.0000 C   0  0
   49.7050  -17.4360    0.0000 C   0  0
   48.9910  -17.8480    0.0000 C   0  0
   48.2760  -17.4360    0.0000 C   0  0
   47.5620  -17.8480    0.0000 C   0  0
   46.8470  -17.4360    0.0000 C   0  0
   46.1330  -17.8480    0.0000 C   0  0
   45.4180  -17.4360    0.0000 C   0  0
   44.7040  -17.8480    0.0000 C   0  0
   43.9900  -17.4360    0.0000 C   0  0
   43.2750  -17.8480    0.0000 C   0  0
   42.5610  -17.4360    0.0000 C   0  0
   41.8460  -17.8480    0.0000 C   0  0
   41.1320  -17.4360    0.0000 C   0  0
   41.1320  -16.6110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:0)
LMGP01011004

> <Source_Id>
HMDB08267
LMGP01011004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
14944

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   40.1620   -7.0630    0.0000 C   0  0
   40.1620   -6.2380    0.0000 C   0  0  1  0  0  0
   39.4470   -5.8250    0.0000 C   0  0
   39.4470   -7.4750    0.0000 O   0  0
   38.7330   -6.2380    0.0000 O   0  0
   40.8760   -5.8250    0.0000 O   0  0
   39.4470   -8.3000    0.0000 P   0  0
   40.2720   -8.3000    0.0000 O   0  0
   38.6220   -8.3000    0.0000 O   0  5
   39.4470   -9.1250    0.0000 O   0  0
   38.7330   -9.5380    0.0000 C   0  0
   38.7330  -10.3630    0.0000 C   0  0
   38.0180  -10.7750    0.0000 N   0  3
   37.6060  -10.0610    0.0000 C   0  0
   38.4310  -11.4900    0.0000 C   0  0
   37.3040  -11.1880    0.0000 C   0  0
   24.4430   -6.2380    0.0000 C   0  0
   25.1580   -5.8250    0.0000 C   0  0
   25.8720   -6.2380    0.0000 C   0  0
   26.5870   -5.8250    0.0000 C   0  0
   27.3010   -6.2380    0.0000 C   0  0
   28.0160   -5.8250    0.0000 C   0  0
   28.7300   -6.2380    0.0000 C   0  0
   29.4450   -5.8250    0.0000 C   0  0
   30.1590   -6.2380    0.0000 C   0  0
   30.8740   -5.8250    0.0000 C   0  0
   31.5880   -6.2380    0.0000 C   0  0
   32.3030   -5.8250    0.0000 C   0  0
   33.0170   -6.2380    0.0000 C   0  0
   33.7310   -5.8250    0.0000 C   0  0
   34.4460   -6.2380    0.0000 C   0  0
   35.1600   -5.8250    0.0000 C   0  0
   35.8750   -6.2380    0.0000 C   0  0
   36.5890   -5.8250    0.0000 C   0  0
   37.3040   -6.2380    0.0000 C   0  0
   38.0180   -5.8250    0.0000 C   0  0
   38.0180   -5.0000    0.0000 O   0  0
   47.3060   -2.1130    0.0000 C   0  0
   48.0210   -2.5250    0.0000 C   0  0
   48.0210   -3.3500    0.0000 C   0  0
   48.7350   -3.7630    0.0000 C   0  0
   48.7350   -4.5880    0.0000 C   0  0
   49.4500   -5.0000    0.0000 C   0  0
   49.4500   -5.8250    0.0000 C   0  0
   48.7350   -6.2380    0.0000 C   0  0
   48.0210   -5.8250    0.0000 C   0  0
   47.3060   -6.2380    0.0000 C   0  0
   46.5920   -5.8250    0.0000 C   0  0
   45.8770   -6.2380    0.0000 C   0  0
   45.1630   -5.8250    0.0000 C   0  0
   44.4480   -6.2380    0.0000 C   0  0
   43.7340   -5.8250    0.0000 C   0  0
   43.0200   -6.2380    0.0000 C   0  0
   42.3050   -5.8250    0.0000 C   0  0
   41.5910   -6.2380    0.0000 C   0  0
   41.5910   -7.0630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:1(11Z))
LMGP01011005

> <Source_Id>
HMDB08268
LMGP01011005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14945

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   39.7970   -5.1470    0.0000 C   0  0
   39.7970   -4.3220    0.0000 C   0  0  1  0  0  0
   39.0820   -3.9090    0.0000 C   0  0
   39.0820   -5.5590    0.0000 O   0  0
   38.3680   -4.3220    0.0000 O   0  0
   40.5110   -3.9090    0.0000 O   0  0
   39.0820   -6.3840    0.0000 P   0  0
   39.9070   -6.3840    0.0000 O   0  0
   38.2570   -6.3840    0.0000 O   0  5
   39.0820   -7.2090    0.0000 O   0  0
   38.3680   -7.6220    0.0000 C   0  0
   38.3680   -8.4470    0.0000 C   0  0
   37.6530   -8.8590    0.0000 N   0  3
   37.2410   -8.1450    0.0000 C   0  0
   38.0660   -9.5740    0.0000 C   0  0
   36.9390   -9.2720    0.0000 C   0  0
   24.0780   -4.3220    0.0000 C   0  0
   24.7930   -3.9090    0.0000 C   0  0
   25.5070   -4.3220    0.0000 C   0  0
   26.2220   -3.9090    0.0000 C   0  0
   26.9360   -4.3220    0.0000 C   0  0
   27.6510   -3.9090    0.0000 C   0  0
   28.3650   -4.3220    0.0000 C   0  0
   29.0800   -3.9090    0.0000 C   0  0
   29.7940   -4.3220    0.0000 C   0  0
   30.5090   -3.9090    0.0000 C   0  0
   31.2230   -4.3220    0.0000 C   0  0
   31.9380   -3.9090    0.0000 C   0  0
   32.6520   -4.3220    0.0000 C   0  0
   33.3670   -3.9090    0.0000 C   0  0
   34.0810   -4.3220    0.0000 C   0  0
   34.7960   -3.9090    0.0000 C   0  0
   35.5100   -4.3220    0.0000 C   0  0
   36.2240   -3.9090    0.0000 C   0  0
   36.9390   -4.3220    0.0000 C   0  0
   37.6530   -3.9090    0.0000 C   0  0
   37.6530   -3.0840    0.0000 O   0  0
   44.7980    1.0410    0.0000 C   0  0
   45.5130    0.6280    0.0000 C   0  0
   45.5130   -0.1970    0.0000 C   0  0
   46.2270   -0.6090    0.0000 C   0  0
   46.2270   -1.4340    0.0000 C   0  0
   46.9420   -1.8470    0.0000 C   0  0
   46.9420   -2.6720    0.0000 C   0  0
   47.6560   -3.0840    0.0000 C   0  0
   47.6560   -3.9090    0.0000 C   0  0
   46.9420   -4.3220    0.0000 C   0  0
   46.2270   -3.9090    0.0000 C   0  0
   45.5130   -4.3220    0.0000 C   0  0
   44.7980   -3.9090    0.0000 C   0  0
   44.0840   -4.3220    0.0000 C   0  0
   43.3690   -3.9090    0.0000 C   0  0
   42.6550   -4.3220    0.0000 C   0  0
   41.9400   -3.9090    0.0000 C   0  0
   41.2260   -4.3220    0.0000 C   0  0
   41.2260   -5.1470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:1(9Z))
LMGP01011010

> <Source_Id>
HMDB08269
LMGP01011010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14946

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   39.8330   -5.3930    0.0000 C   0  0
   39.8330   -4.5680    0.0000 C   0  0  1  0  0  0
   39.1190   -4.1560    0.0000 C   0  0
   39.1190   -5.8060    0.0000 O   0  0
   38.4040   -4.5680    0.0000 O   0  0
   40.5480   -4.1560    0.0000 O   0  0
   39.1190   -6.6310    0.0000 P   0  0
   39.9440   -6.6310    0.0000 O   0  0
   38.2940   -6.6310    0.0000 O   0  5
   39.1190   -7.4560    0.0000 O   0  0
   38.4040   -7.8680    0.0000 C   0  0
   38.4040   -8.6930    0.0000 C   0  0
   37.6900   -9.1060    0.0000 N   0  3
   37.2770   -8.3910    0.0000 C   0  0
   38.1020   -9.8200    0.0000 C   0  0
   36.9750   -9.5180    0.0000 C   0  0
   24.1150   -4.5680    0.0000 C   0  0
   24.8290   -4.1560    0.0000 C   0  0
   25.5440   -4.5680    0.0000 C   0  0
   26.2580   -4.1560    0.0000 C   0  0
   26.9730   -4.5680    0.0000 C   0  0
   27.6870   -4.1560    0.0000 C   0  0
   28.4020   -4.5680    0.0000 C   0  0
   29.1160   -4.1560    0.0000 C   0  0
   29.8300   -4.5680    0.0000 C   0  0
   30.5450   -4.1560    0.0000 C   0  0
   31.2590   -4.5680    0.0000 C   0  0
   31.9740   -4.1560    0.0000 C   0  0
   32.6880   -4.5680    0.0000 C   0  0
   33.4030   -4.1560    0.0000 C   0  0
   34.1170   -4.5680    0.0000 C   0  0
   34.8320   -4.1560    0.0000 C   0  0
   35.5460   -4.5680    0.0000 C   0  0
   36.2610   -4.1560    0.0000 C   0  0
   36.9750   -4.5680    0.0000 C   0  0
   37.6900   -4.1560    0.0000 C   0  0
   37.6900   -3.3310    0.0000 O   0  0
   44.8340   -1.6810    0.0000 C   0  0
   45.5490   -2.0930    0.0000 C   0  0
   46.2630   -1.6810    0.0000 C   0  0
   46.9780   -2.0930    0.0000 C   0  0
   47.6920   -1.6810    0.0000 C   0  0
   48.4070   -2.0930    0.0000 C   0  0
   48.4070   -2.9180    0.0000 C   0  0
   47.6920   -3.3310    0.0000 C   0  0
   47.6920   -4.1560    0.0000 C   0  0
   46.9780   -4.5680    0.0000 C   0  0
   46.2630   -4.1560    0.0000 C   0  0
   45.5490   -4.5680    0.0000 C   0  0
   44.8340   -4.1560    0.0000 C   0  0
   44.1200   -4.5680    0.0000 C   0  0
   43.4050   -4.1560    0.0000 C   0  0
   42.6910   -4.5680    0.0000 C   0  0
   41.9760   -4.1560    0.0000 C   0  0
   41.2620   -4.5680    0.0000 C   0  0
   41.2620   -5.3930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:2(9Z,12Z))
LMGP01011296

> <Source_Id>
HMDB08270
LMGP01011296

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14947

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.7090   -4.6830    0.0000 C   0  0
   16.9940   -4.2700    0.0000 C   0  0  1  0  0  0
   16.2800   -4.6830    0.0000 C   0  0
   18.4230   -4.2700    0.0000 O   0  0
   15.5650   -4.2700    0.0000 O   0  0
   16.9940   -3.4450    0.0000 O   0  0
   19.1380   -4.6830    0.0000 P   0  0
   19.5500   -3.9680    0.0000 O   0  0
   18.7250   -5.3970    0.0000 O   0  5
   19.8520   -5.0950    0.0000 O   0  0
   20.5660   -4.6830    0.0000 C   0  0
   21.2810   -5.0950    0.0000 C   0  0
   21.9950   -4.6830    0.0000 N   0  3
   22.4080   -5.3970    0.0000 C   0  0
   22.7100   -4.2700    0.0000 C   0  0
   21.5830   -3.9680    0.0000 C   0  0
    1.2760   -4.2700    0.0000 C   0  0
    1.9900   -4.6830    0.0000 C   0  0
    2.7050   -4.2700    0.0000 C   0  0
    3.4190   -4.6830    0.0000 C   0  0
    4.1340   -4.2700    0.0000 C   0  0
    4.8480   -4.6830    0.0000 C   0  0
    5.5630   -4.2700    0.0000 C   0  0
    6.2770   -4.6830    0.0000 C   0  0
    6.9920   -4.2700    0.0000 C   0  0
    7.7060   -4.6830    0.0000 C   0  0
    8.4200   -4.2700    0.0000 C   0  0
    9.1350   -4.6830    0.0000 C   0  0
    9.8490   -4.2700    0.0000 C   0  0
   10.5640   -4.6830    0.0000 C   0  0
   11.2780   -4.2700    0.0000 C   0  0
   11.9930   -4.6830    0.0000 C   0  0
   12.7070   -4.2700    0.0000 C   0  0
   13.4220   -4.6830    0.0000 C   0  0
   14.1360   -4.2700    0.0000 C   0  0
   14.8510   -4.6830    0.0000 C   0  0
   14.8510   -5.5080    0.0000 O   0  0
   14.8510   -2.2080    0.0000 C   0  0
   14.1360   -1.7950    0.0000 C   0  0
   13.4220   -2.2080    0.0000 C   0  0
   12.7070   -1.7950    0.0000 C   0  0
   11.9930   -2.2080    0.0000 C   0  0
   11.2780   -1.7950    0.0000 C   0  0
   11.2780   -0.9700    0.0000 C   0  0
   11.9930   -0.5580    0.0000 C   0  0
   11.9930    0.2670    0.0000 C   0  0
   12.7070    0.6800    0.0000 C   0  0
   13.4220    0.2670    0.0000 C   0  0
   14.1360    0.6800    0.0000 C   0  0
   14.8510    0.2670    0.0000 C   0  0
   14.8510   -0.5580    0.0000 C   0  0
   15.5650   -0.9700    0.0000 C   0  0
   15.5650   -1.7950    0.0000 C   0  0
   16.2800   -2.2080    0.0000 C   0  0
   16.2800   -3.0330    0.0000 C   0  0
   15.5650   -3.4450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08271

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14948

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   39.5540   -4.7800    0.0000 C   0  0
   39.5540   -3.9550    0.0000 C   0  0  1  0  0  0
   38.8390   -3.5430    0.0000 C   0  0
   38.8390   -5.1930    0.0000 O   0  0
   38.1250   -3.9550    0.0000 O   0  0
   40.2680   -3.5430    0.0000 O   0  0
   38.8390   -6.0180    0.0000 P   0  0
   39.6640   -6.0180    0.0000 O   0  0
   38.0140   -6.0180    0.0000 O   0  5
   38.8390   -6.8430    0.0000 O   0  0
   38.1250   -7.2550    0.0000 C   0  0
   38.1250   -8.0800    0.0000 C   0  0
   37.4100   -8.4930    0.0000 N   0  3
   36.9980   -7.7780    0.0000 C   0  0
   37.8230   -9.2070    0.0000 C   0  0
   36.6960   -8.9050    0.0000 C   0  0
   23.8350   -3.9550    0.0000 C   0  0
   24.5500   -3.5430    0.0000 C   0  0
   25.2640   -3.9550    0.0000 C   0  0
   25.9790   -3.5430    0.0000 C   0  0
   26.6930   -3.9550    0.0000 C   0  0
   27.4080   -3.5430    0.0000 C   0  0
   28.1220   -3.9550    0.0000 C   0  0
   28.8370   -3.5430    0.0000 C   0  0
   29.5510   -3.9550    0.0000 C   0  0
   30.2660   -3.5430    0.0000 C   0  0
   30.9800   -3.9550    0.0000 C   0  0
   31.6950   -3.5430    0.0000 C   0  0
   32.4090   -3.9550    0.0000 C   0  0
   33.1240   -3.5430    0.0000 C   0  0
   33.8380   -3.9550    0.0000 C   0  0
   34.5520   -3.5430    0.0000 C   0  0
   35.2670   -3.9550    0.0000 C   0  0
   35.9810   -3.5430    0.0000 C   0  0
   36.6960   -3.9550    0.0000 C   0  0
   37.4100   -3.5430    0.0000 C   0  0
   37.4100   -2.7180    0.0000 O   0  0
   45.2700    0.1700    0.0000 C   0  0
   45.9840   -0.2430    0.0000 C   0  0
   46.6980    0.1700    0.0000 C   0  0
   47.4130   -0.2430    0.0000 C   0  0
   47.4130   -1.0680    0.0000 C   0  0
   48.1270   -1.4800    0.0000 C   0  0
   48.1270   -2.3050    0.0000 C   0  0
   47.4130   -2.7180    0.0000 C   0  0
   47.4130   -3.5430    0.0000 C   0  0
   46.6980   -3.9550    0.0000 C   0  0
   45.9840   -3.5430    0.0000 C   0  0
   45.2700   -3.9550    0.0000 C   0  0
   44.5550   -3.5430    0.0000 C   0  0
   43.8410   -3.9550    0.0000 C   0  0
   43.1260   -3.5430    0.0000 C   0  0
   42.4120   -3.9550    0.0000 C   0  0
   41.6970   -3.5430    0.0000 C   0  0
   40.9830   -3.9550    0.0000 C   0  0
   40.9830   -4.7800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08272

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14949

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.1710   -6.2180    0.0000 C   0  0
   17.4560   -5.8060    0.0000 C   0  0  1  0  0  0
   16.7420   -6.2180    0.0000 C   0  0
   18.8850   -5.8060    0.0000 O   0  0
   16.0270   -5.8060    0.0000 O   0  0
   17.4560   -4.9810    0.0000 O   0  0
   19.6000   -6.2180    0.0000 P   0  0
   20.0120   -5.5040    0.0000 O   0  0
   19.1870   -6.9330    0.0000 O   0  5
   20.3140   -6.6310    0.0000 O   0  0
   21.0290   -6.2180    0.0000 C   0  0
   21.7430   -6.6310    0.0000 C   0  0
   22.4580   -6.2180    0.0000 N   0  3
   22.8700   -6.9330    0.0000 C   0  0
   23.1720   -5.8060    0.0000 C   0  0
   22.0450   -5.5040    0.0000 C   0  0
    1.7380   -5.8060    0.0000 C   0  0
    2.4520   -6.2180    0.0000 C   0  0
    3.1670   -5.8060    0.0000 C   0  0
    3.8810   -6.2180    0.0000 C   0  0
    4.5960   -5.8060    0.0000 C   0  0
    5.3100   -6.2180    0.0000 C   0  0
    6.0250   -5.8060    0.0000 C   0  0
    6.7390   -6.2180    0.0000 C   0  0
    7.4540   -5.8060    0.0000 C   0  0
    8.1680   -6.2180    0.0000 C   0  0
    8.8820   -5.8060    0.0000 C   0  0
    9.5970   -6.2180    0.0000 C   0  0
   10.3120   -5.8060    0.0000 C   0  0
   11.0260   -6.2180    0.0000 C   0  0
   11.7400   -5.8060    0.0000 C   0  0
   12.4550   -6.2180    0.0000 C   0  0
   13.1690   -5.8060    0.0000 C   0  0
   13.8840   -6.2180    0.0000 C   0  0
   14.5980   -5.8060    0.0000 C   0  0
   15.3130   -6.2180    0.0000 C   0  0
   15.3130   -7.0430    0.0000 O   0  0
   14.5980   -4.9810    0.0000 C   0  0
   13.8840   -4.5680    0.0000 C   0  0
   13.1690   -4.9810    0.0000 C   0  0
   12.4550   -4.5680    0.0000 C   0  0
   12.4550   -3.7430    0.0000 C   0  0
   11.7400   -3.3310    0.0000 C   0  0
   11.7400   -2.5060    0.0000 C   0  0
   12.4550   -2.0930    0.0000 C   0  0
   12.4550   -1.2680    0.0000 C   0  0
   13.1690   -0.8560    0.0000 C   0  0
   13.8840   -1.2680    0.0000 C   0  0
   14.5980   -0.8560    0.0000 C   0  0
   15.3130   -1.2680    0.0000 C   0  0
   15.3130   -2.0930    0.0000 C   0  0
   16.0270   -2.5060    0.0000 C   0  0
   16.0270   -3.3310    0.0000 C   0  0
   16.7420   -3.7430    0.0000 C   0  0
   16.7420   -4.5680    0.0000 C   0  0
   16.0270   -4.9810    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08273

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14950

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   39.7040  -18.9760    0.0000 C   0  0
   39.7040  -19.8000    0.0000 C   0  0  1  0  0  0
   38.9890  -20.2130    0.0000 C   0  0
   40.4180  -18.5630    0.0000 O   0  0
   38.2750  -19.8000    0.0000 O   0  0
   40.4180  -20.2130    0.0000 O   0  0
   40.4180  -17.7380    0.0000 P   0  0
   39.5930  -17.7380    0.0000 O   0  0
   41.2430  -17.7380    0.0000 O   0  5
   40.4180  -16.9130    0.0000 O   0  0
   41.1330  -16.5000    0.0000 C   0  0
   41.1330  -15.6760    0.0000 C   0  0
   41.8470  -15.2630    0.0000 N   0  3
   42.2600  -15.9780    0.0000 C   0  0
   41.4350  -14.5480    0.0000 C   0  0
   42.5620  -14.8500    0.0000 C   0  0
   23.9850  -19.8000    0.0000 C   0  0
   24.7000  -20.2130    0.0000 C   0  0
   25.4140  -19.8000    0.0000 C   0  0
   26.1290  -20.2130    0.0000 C   0  0
   26.8430  -19.8000    0.0000 C   0  0
   27.5580  -20.2130    0.0000 C   0  0
   28.2720  -19.8000    0.0000 C   0  0
   28.9870  -20.2130    0.0000 C   0  0
   29.7010  -19.8000    0.0000 C   0  0
   30.4160  -20.2130    0.0000 C   0  0
   31.1300  -19.8000    0.0000 C   0  0
   31.8450  -20.2130    0.0000 C   0  0
   32.5590  -19.8000    0.0000 C   0  0
   33.2740  -20.2130    0.0000 C   0  0
   33.9880  -19.8000    0.0000 C   0  0
   34.7020  -20.2130    0.0000 C   0  0
   35.4170  -19.8000    0.0000 C   0  0
   36.1310  -20.2130    0.0000 C   0  0
   36.8460  -19.8000    0.0000 C   0  0
   37.5600  -20.2130    0.0000 C   0  0
   37.5600  -21.0380    0.0000 O   0  0
   54.7080  -20.2130    0.0000 C   0  0
   53.9930  -19.8000    0.0000 C   0  0
   53.2790  -20.2130    0.0000 C   0  0
   52.5640  -19.8000    0.0000 C   0  0
   51.8500  -20.2130    0.0000 C   0  0
   51.1350  -19.8000    0.0000 C   0  0
   50.4210  -20.2130    0.0000 C   0  0
   49.7060  -19.8000    0.0000 C   0  0
   48.9920  -20.2130    0.0000 C   0  0
   48.2770  -19.8000    0.0000 C   0  0
   47.5630  -20.2130    0.0000 C   0  0
   46.8480  -19.8000    0.0000 C   0  0
   46.1340  -20.2130    0.0000 C   0  0
   45.4200  -19.8000    0.0000 C   0  0
   44.7050  -20.2130    0.0000 C   0  0
   43.9910  -19.8000    0.0000 C   0  0
   43.2760  -20.2130    0.0000 C   0  0
   42.5620  -19.8000    0.0000 C   0  0
   41.8470  -20.2130    0.0000 C   0  0
   41.1330  -19.8000    0.0000 C   0  0
   41.1330  -18.9760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:0)
LMGP01011014

> <Source_Id>
HMDB08274
LMGP01011014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
14951

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   40.0570   -3.6910    0.0000 C   0  0
   40.0570   -2.8660    0.0000 C   0  0  1  0  0  0
   39.3430   -2.4540    0.0000 C   0  0
   39.3430   -4.1040    0.0000 O   0  0
   38.6280   -2.8660    0.0000 O   0  0
   40.7720   -2.4540    0.0000 O   0  0
   39.3430   -4.9290    0.0000 P   0  0
   40.1680   -4.9290    0.0000 O   0  0
   38.5180   -4.9290    0.0000 O   0  5
   39.3430   -5.7540    0.0000 O   0  0
   38.6280   -6.1660    0.0000 C   0  0
   38.6280   -6.9910    0.0000 C   0  0
   37.9140   -7.4040    0.0000 N   0  3
   37.5010   -6.6890    0.0000 C   0  0
   38.3260   -8.1180    0.0000 C   0  0
   37.1990   -7.8160    0.0000 C   0  0
   24.3390   -2.8660    0.0000 C   0  0
   25.0530   -2.4540    0.0000 C   0  0
   25.7680   -2.8660    0.0000 C   0  0
   26.4820   -2.4540    0.0000 C   0  0
   27.1970   -2.8660    0.0000 C   0  0
   27.9110   -2.4540    0.0000 C   0  0
   28.6260   -2.8660    0.0000 C   0  0
   29.3400   -2.4540    0.0000 C   0  0
   30.0550   -2.8660    0.0000 C   0  0
   30.7690   -2.4540    0.0000 C   0  0
   31.4840   -2.8660    0.0000 C   0  0
   32.1980   -2.4540    0.0000 C   0  0
   32.9130   -2.8660    0.0000 C   0  0
   33.6270   -2.4540    0.0000 C   0  0
   34.3420   -2.8660    0.0000 C   0  0
   35.0560   -2.4540    0.0000 C   0  0
   35.7700   -2.8660    0.0000 C   0  0
   36.4850   -2.4540    0.0000 C   0  0
   37.1990   -2.8660    0.0000 C   0  0
   37.9140   -2.4540    0.0000 C   0  0
   37.9140   -1.6290    0.0000 O   0  0
   46.4880    2.4960    0.0000 C   0  0
   47.2020    2.0840    0.0000 C   0  0
   47.2020    1.2590    0.0000 C   0  0
   47.9160    0.8460    0.0000 C   0  0
   47.9160    0.0210    0.0000 C   0  0
   48.6310   -0.3910    0.0000 C   0  0
   48.6310   -1.2160    0.0000 C   0  0
   49.3450   -1.6290    0.0000 C   0  0
   49.3450   -2.4540    0.0000 C   0  0
   48.6310   -2.8660    0.0000 C   0  0
   47.9160   -2.4540    0.0000 C   0  0
   47.2020   -2.8660    0.0000 C   0  0
   46.4880   -2.4540    0.0000 C   0  0
   45.7730   -2.8660    0.0000 C   0  0
   45.0590   -2.4540    0.0000 C   0  0
   44.3440   -2.8660    0.0000 C   0  0
   43.6300   -2.4540    0.0000 C   0  0
   42.9150   -2.8660    0.0000 C   0  0
   42.2010   -2.4540    0.0000 C   0  0
   41.4860   -2.8660    0.0000 C   0  0
   41.4860   -3.6910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:1(11Z))
LMGP01011017

> <Source_Id>
HMDB08275
LMGP01011017

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14952

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   40.1740   -5.1350    0.0000 C   0  0
   40.1740   -4.3100    0.0000 C   0  0  1  0  0  0
   39.4600   -3.8970    0.0000 C   0  0
   39.4600   -5.5470    0.0000 O   0  0
   38.7460   -4.3100    0.0000 O   0  0
   40.8890   -3.8970    0.0000 O   0  0
   39.4600   -6.3720    0.0000 P   0  0
   40.2850   -6.3720    0.0000 O   0  0
   38.6350   -6.3720    0.0000 O   0  5
   39.4600   -7.1970    0.0000 O   0  0
   38.7460   -7.6100    0.0000 C   0  0
   38.7460   -8.4350    0.0000 C   0  0
   38.0310   -8.8470    0.0000 N   0  3
   37.6190   -8.1330    0.0000 C   0  0
   38.4440   -9.5620    0.0000 C   0  0
   37.3170   -9.2600    0.0000 C   0  0
   24.4560   -4.3100    0.0000 C   0  0
   25.1710   -3.8970    0.0000 C   0  0
   25.8850   -4.3100    0.0000 C   0  0
   26.6000   -3.8970    0.0000 C   0  0
   27.3140   -4.3100    0.0000 C   0  0
   28.0280   -3.8970    0.0000 C   0  0
   28.7430   -4.3100    0.0000 C   0  0
   29.4570   -3.8970    0.0000 C   0  0
   30.1720   -4.3100    0.0000 C   0  0
   30.8860   -3.8970    0.0000 C   0  0
   31.6010   -4.3100    0.0000 C   0  0
   32.3150   -3.8970    0.0000 C   0  0
   33.0300   -4.3100    0.0000 C   0  0
   33.7440   -3.8970    0.0000 C   0  0
   34.4590   -4.3100    0.0000 C   0  0
   35.1730   -3.8970    0.0000 C   0  0
   35.8880   -4.3100    0.0000 C   0  0
   36.6020   -3.8970    0.0000 C   0  0
   37.3170   -4.3100    0.0000 C   0  0
   38.0310   -3.8970    0.0000 C   0  0
   38.0310   -3.0720    0.0000 O   0  0
   46.6050   -1.4220    0.0000 C   0  0
   47.3190   -1.8350    0.0000 C   0  0
   48.0340   -1.4220    0.0000 C   0  0
   48.7480   -1.8350    0.0000 C   0  0
   49.4630   -1.4220    0.0000 C   0  0
   50.1770   -1.8350    0.0000 C   0  0
   50.1770   -2.6600    0.0000 C   0  0
   49.4630   -3.0720    0.0000 C   0  0
   49.4630   -3.8970    0.0000 C   0  0
   48.7480   -4.3100    0.0000 C   0  0
   48.0340   -3.8970    0.0000 C   0  0
   47.3190   -4.3100    0.0000 C   0  0
   46.6050   -3.8970    0.0000 C   0  0
   45.8900   -4.3100    0.0000 C   0  0
   45.1760   -3.8970    0.0000 C   0  0
   44.4610   -4.3100    0.0000 C   0  0
   43.7470   -3.8970    0.0000 C   0  0
   43.0320   -4.3100    0.0000 C   0  0
   42.3180   -3.8970    0.0000 C   0  0
   41.6030   -4.3100    0.0000 C   0  0
   41.6030   -5.1350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:2(11Z,14Z))
LMGP01011021

> <Source_Id>
HMDB08276
LMGP01011021

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14953

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   16.9870   -4.1170    0.0000 C   0  0
   16.2720   -3.7040    0.0000 C   0  0  1  0  0  0
   15.5580   -4.1170    0.0000 C   0  0
   17.7010   -3.7040    0.0000 O   0  0
   14.8430   -3.7040    0.0000 O   0  0
   16.2720   -2.8800    0.0000 O   0  0
   18.4160   -4.1170    0.0000 P   0  0
   18.8280   -3.4020    0.0000 O   0  0
   18.0030   -4.8310    0.0000 O   0  5
   19.1300   -4.5300    0.0000 O   0  0
   19.8450   -4.1170    0.0000 C   0  0
   20.5590   -4.5300    0.0000 C   0  0
   21.2740   -4.1170    0.0000 N   0  3
   21.6860   -4.8310    0.0000 C   0  0
   21.9880   -3.7040    0.0000 C   0  0
   20.8610   -3.4020    0.0000 C   0  0
    0.5540   -3.7040    0.0000 C   0  0
    1.2680   -4.1170    0.0000 C   0  0
    1.9830   -3.7040    0.0000 C   0  0
    2.6970   -4.1170    0.0000 C   0  0
    3.4120   -3.7040    0.0000 C   0  0
    4.1260   -4.1170    0.0000 C   0  0
    4.8410   -3.7040    0.0000 C   0  0
    5.5550   -4.1170    0.0000 C   0  0
    6.2700   -3.7040    0.0000 C   0  0
    6.9840   -4.1170    0.0000 C   0  0
    7.6990   -3.7040    0.0000 C   0  0
    8.4130   -4.1170    0.0000 C   0  0
    9.1280   -3.7040    0.0000 C   0  0
    9.8420   -4.1170    0.0000 C   0  0
   10.5560   -3.7040    0.0000 C   0  0
   11.2710   -4.1170    0.0000 C   0  0
   11.9860   -3.7040    0.0000 C   0  0
   12.7000   -4.1170    0.0000 C   0  0
   13.4140   -3.7040    0.0000 C   0  0
   14.1290   -4.1170    0.0000 C   0  0
   14.1290   -4.9420    0.0000 O   0  0
    9.8420    0.8330    0.0000 C   0  0
   10.5560    1.2460    0.0000 C   0  0
   11.2710    0.8330    0.0000 C   0  0
   11.9860    1.2460    0.0000 C   0  0
   12.7000    0.8330    0.0000 C   0  0
   13.4140    1.2460    0.0000 C   0  0
   14.1290    0.8330    0.0000 C   0  0
   14.8430    1.2460    0.0000 C   0  0
   14.8430    2.0700    0.0000 C   0  0
   15.5580    2.4830    0.0000 C   0  0
   16.2720    2.0700    0.0000 C   0  0
   16.9870    2.4830    0.0000 C   0  0
   17.7010    2.0700    0.0000 C   0  0
   17.7010    1.2460    0.0000 C   0  0
   18.4160    0.8330    0.0000 C   0  0
   18.4160    0.0080    0.0000 C   0  0
   17.7010   -0.4040    0.0000 C   0  0
   17.7010   -1.2300    0.0000 C   0  0
   16.9870   -1.6420    0.0000 C   0  0
   16.9870   -2.4670    0.0000 C   0  0
   17.7010   -2.8800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08277

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14954

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   39.1850  -13.6620    0.0000 C   0  0
   39.1850  -14.4870    0.0000 C   0  0  1  0  0  0
   38.4710  -14.8990    0.0000 C   0  0
   39.9000  -13.2490    0.0000 O   0  0
   37.7560  -14.4870    0.0000 O   0  0
   39.9000  -14.8990    0.0000 O   0  0
   39.9000  -12.4240    0.0000 P   0  0
   39.0740  -12.4240    0.0000 O   0  0
   40.7240  -12.4240    0.0000 O   0  5
   39.9000  -11.5990    0.0000 O   0  0
   40.6140  -11.1870    0.0000 C   0  0
   40.6140  -10.3620    0.0000 C   0  0
   41.3280   -9.9490    0.0000 N   0  3
   41.7410  -10.6640    0.0000 C   0  0
   40.9160   -9.2350    0.0000 C   0  0
   42.0430   -9.5370    0.0000 C   0  0
   23.4670  -14.4870    0.0000 C   0  0
   24.1810  -14.8990    0.0000 C   0  0
   24.8960  -14.4870    0.0000 C   0  0
   25.6100  -14.8990    0.0000 C   0  0
   26.3250  -14.4870    0.0000 C   0  0
   27.0390  -14.8990    0.0000 C   0  0
   27.7540  -14.4870    0.0000 C   0  0
   28.4680  -14.8990    0.0000 C   0  0
   29.1820  -14.4870    0.0000 C   0  0
   29.8970  -14.8990    0.0000 C   0  0
   30.6110  -14.4870    0.0000 C   0  0
   31.3260  -14.8990    0.0000 C   0  0
   32.0400  -14.4870    0.0000 C   0  0
   32.7550  -14.8990    0.0000 C   0  0
   33.4690  -14.4870    0.0000 C   0  0
   34.1840  -14.8990    0.0000 C   0  0
   34.8980  -14.4870    0.0000 C   0  0
   35.6130  -14.8990    0.0000 C   0  0
   36.3270  -14.4870    0.0000 C   0  0
   37.0420  -14.8990    0.0000 C   0  0
   37.0420  -15.7240    0.0000 O   0  0
   43.4720  -13.6620    0.0000 C   0  0
   44.1860  -13.2490    0.0000 C   0  0
   44.1860  -12.4240    0.0000 C   0  0
   44.9010  -12.0120    0.0000 C   0  0
   44.9010  -11.1870    0.0000 C   0  0
   45.6150  -10.7740    0.0000 C   0  0
   46.3300  -11.1870    0.0000 C   0  0
   46.3300  -12.0120    0.0000 C   0  0
   47.0440  -12.4240    0.0000 C   0  0
   47.0440  -13.2490    0.0000 C   0  0
   46.3300  -13.6620    0.0000 C   0  0
   46.3300  -14.4870    0.0000 C   0  0
   45.6150  -14.8990    0.0000 C   0  0
   44.9010  -14.4870    0.0000 C   0  0
   44.1860  -14.8990    0.0000 C   0  0
   43.4720  -14.4870    0.0000 C   0  0
   42.7570  -14.8990    0.0000 C   0  0
   42.0430  -14.4870    0.0000 C   0  0
   41.3280  -14.8990    0.0000 C   0  0
   40.6140  -14.4870    0.0000 C   0  0
   40.6140  -13.6620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14955

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   16.1540   -3.7260    0.0000 C   0  0
   15.4400   -3.3140    0.0000 C   0  0  1  0  0  0
   14.7250   -3.7260    0.0000 C   0  0
   16.8690   -3.3140    0.0000 O   0  0
   14.0110   -3.3140    0.0000 O   0  0
   15.4400   -2.4880    0.0000 O   0  0
   17.5830   -3.7260    0.0000 P   0  0
   17.9960   -3.0120    0.0000 O   0  0
   17.1710   -4.4400    0.0000 O   0  5
   18.2980   -4.1380    0.0000 O   0  0
   19.0120   -3.7260    0.0000 C   0  0
   19.7270   -4.1380    0.0000 C   0  0
   20.4410   -3.7260    0.0000 N   0  3
   20.8540   -4.4400    0.0000 C   0  0
   21.1560   -3.3140    0.0000 C   0  0
   20.0290   -3.0120    0.0000 C   0  0
   -0.2790   -3.3140    0.0000 C   0  0
    0.4360   -3.7260    0.0000 C   0  0
    1.1500   -3.3140    0.0000 C   0  0
    1.8650   -3.7260    0.0000 C   0  0
    2.5790   -3.3140    0.0000 C   0  0
    3.2940   -3.7260    0.0000 C   0  0
    4.0080   -3.3140    0.0000 C   0  0
    4.7230   -3.7260    0.0000 C   0  0
    5.4370   -3.3140    0.0000 C   0  0
    6.1520   -3.7260    0.0000 C   0  0
    6.8660   -3.3140    0.0000 C   0  0
    7.5810   -3.7260    0.0000 C   0  0
    8.2950   -3.3140    0.0000 C   0  0
    9.0100   -3.7260    0.0000 C   0  0
    9.7240   -3.3140    0.0000 C   0  0
   10.4380   -3.7260    0.0000 C   0  0
   11.1530   -3.3140    0.0000 C   0  0
   11.8670   -3.7260    0.0000 C   0  0
   12.5820   -3.3140    0.0000 C   0  0
   13.2960   -3.7260    0.0000 C   0  0
   13.2960   -4.5510    0.0000 O   0  0
   16.1540    1.2240    0.0000 C   0  0
   16.1540    0.3990    0.0000 C   0  0
   15.4400   -0.0140    0.0000 C   0  0
   14.7250    0.3990    0.0000 C   0  0
   14.0110   -0.0140    0.0000 C   0  0
   13.2960    0.3990    0.0000 C   0  0
   13.2960    1.2240    0.0000 C   0  0
   14.0110    1.6360    0.0000 C   0  0
   14.0110    2.4620    0.0000 C   0  0
   14.7250    2.8740    0.0000 C   0  0
   15.4400    2.4620    0.0000 C   0  0
   16.1540    2.8740    0.0000 C   0  0
   16.8690    2.4620    0.0000 C   0  0
   16.8690    1.6360    0.0000 C   0  0
   17.5830    1.2240    0.0000 C   0  0
   17.5830    0.3990    0.0000 C   0  0
   16.8690   -0.0140    0.0000 C   0  0
   16.8690   -0.8380    0.0000 C   0  0
   16.1540   -1.2510    0.0000 C   0  0
   16.1540   -2.0760    0.0000 C   0  0
   16.8690   -2.4880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:4(5Z,8Z,11Z,14Z))
LMGP01011023

> <Source_Id>
HMDB08279
LMGP01011023

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14956

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   39.2140  -13.4610    0.0000 C   0  0
   39.2140  -14.2860    0.0000 C   0  0  1  0  0  0
   38.5000  -14.6980    0.0000 C   0  0
   39.9290  -13.0480    0.0000 O   0  0
   37.7860  -14.2860    0.0000 O   0  0
   39.9290  -14.6980    0.0000 O   0  0
   39.9290  -12.2230    0.0000 P   0  0
   39.1040  -12.2230    0.0000 O   0  0
   40.7540  -12.2230    0.0000 O   0  5
   39.9290  -11.3980    0.0000 O   0  0
   40.6430  -10.9860    0.0000 C   0  0
   40.6430  -10.1610    0.0000 C   0  0
   41.3580   -9.7480    0.0000 N   0  3
   41.7700  -10.4630    0.0000 C   0  0
   40.9450   -9.0340    0.0000 C   0  0
   42.0720   -9.3360    0.0000 C   0  0
   23.4960  -14.2860    0.0000 C   0  0
   24.2110  -14.6980    0.0000 C   0  0
   24.9250  -14.2860    0.0000 C   0  0
   25.6400  -14.6980    0.0000 C   0  0
   26.3540  -14.2860    0.0000 C   0  0
   27.0680  -14.6980    0.0000 C   0  0
   27.7830  -14.2860    0.0000 C   0  0
   28.4970  -14.6980    0.0000 C   0  0
   29.2120  -14.2860    0.0000 C   0  0
   29.9260  -14.6980    0.0000 C   0  0
   30.6410  -14.2860    0.0000 C   0  0
   31.3550  -14.6980    0.0000 C   0  0
   32.0700  -14.2860    0.0000 C   0  0
   32.7840  -14.6980    0.0000 C   0  0
   33.4990  -14.2860    0.0000 C   0  0
   34.2130  -14.6980    0.0000 C   0  0
   34.9280  -14.2860    0.0000 C   0  0
   35.6420  -14.6980    0.0000 C   0  0
   36.3570  -14.2860    0.0000 C   0  0
   37.0710  -14.6980    0.0000 C   0  0
   37.0710  -15.5230    0.0000 O   0  0
   42.7870  -12.2230    0.0000 C   0  0
   43.5010  -11.8110    0.0000 C   0  0
   43.5010  -10.9860    0.0000 C   0  0
   44.2160  -10.5730    0.0000 C   0  0
   44.9300  -10.9860    0.0000 C   0  0
   45.6450  -10.5730    0.0000 C   0  0
   46.3590  -10.9860    0.0000 C   0  0
   46.3590  -11.8110    0.0000 C   0  0
   47.0740  -12.2230    0.0000 C   0  0
   47.0740  -13.0480    0.0000 C   0  0
   46.3590  -13.4610    0.0000 C   0  0
   46.3590  -14.2860    0.0000 C   0  0
   45.6450  -14.6980    0.0000 C   0  0
   44.9300  -14.2860    0.0000 C   0  0
   44.2160  -14.6980    0.0000 C   0  0
   43.5010  -14.2860    0.0000 C   0  0
   42.7870  -14.6980    0.0000 C   0  0
   42.0720  -14.2860    0.0000 C   0  0
   41.3580  -14.6980    0.0000 C   0  0
   40.6430  -14.2860    0.0000 C   0  0
   40.6430  -13.4610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08280

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14957

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   16.2340   -8.6830    0.0000 C   0  0
   15.5200   -8.2700    0.0000 C   0  0  1  0  0  0
   14.8050   -8.6830    0.0000 C   0  0
   16.9480   -8.2700    0.0000 O   0  0
   14.0910   -8.2700    0.0000 O   0  0
   15.5200   -7.4450    0.0000 O   0  0
   17.6630   -8.6830    0.0000 P   0  0
   18.0760   -7.9680    0.0000 O   0  0
   17.2500   -9.3970    0.0000 O   0  5
   18.3770   -9.0950    0.0000 O   0  0
   19.0920   -8.6830    0.0000 C   0  0
   19.8060   -9.0950    0.0000 C   0  0
   20.5210   -8.6830    0.0000 N   0  3
   20.9330   -9.3970    0.0000 C   0  0
   21.2350   -8.2700    0.0000 C   0  0
   20.1080   -7.9680    0.0000 C   0  0
   -0.1990   -8.2700    0.0000 C   0  0
    0.5160   -8.6830    0.0000 C   0  0
    1.2300   -8.2700    0.0000 C   0  0
    1.9450   -8.6830    0.0000 C   0  0
    2.6590   -8.2700    0.0000 C   0  0
    3.3740   -8.6830    0.0000 C   0  0
    4.0880   -8.2700    0.0000 C   0  0
    4.8020   -8.6830    0.0000 C   0  0
    5.5170   -8.2700    0.0000 C   0  0
    6.2310   -8.6830    0.0000 C   0  0
    6.9460   -8.2700    0.0000 C   0  0
    7.6600   -8.6830    0.0000 C   0  0
    8.3750   -8.2700    0.0000 C   0  0
    9.0890   -8.6830    0.0000 C   0  0
    9.8040   -8.2700    0.0000 C   0  0
   10.5180   -8.6830    0.0000 C   0  0
   11.2330   -8.2700    0.0000 C   0  0
   11.9470   -8.6830    0.0000 C   0  0
   12.6620   -8.2700    0.0000 C   0  0
   13.3760   -8.6830    0.0000 C   0  0
   13.3760   -9.5080    0.0000 O   0  0
   15.5200   -4.9700    0.0000 C   0  0
   15.5200   -5.7950    0.0000 C   0  0
   14.8050   -6.2080    0.0000 C   0  0
   14.0910   -5.7950    0.0000 C   0  0
   14.0910   -4.9700    0.0000 C   0  0
   13.3760   -4.5580    0.0000 C   0  0
   13.3760   -3.7330    0.0000 C   0  0
   14.0910   -3.3200    0.0000 C   0  0
   14.0910   -2.4950    0.0000 C   0  0
   14.8050   -2.0830    0.0000 C   0  0
   15.5200   -2.4950    0.0000 C   0  0
   16.2340   -2.0830    0.0000 C   0  0
   16.9480   -2.4950    0.0000 C   0  0
   16.9480   -3.3200    0.0000 C   0  0
   17.6630   -3.7330    0.0000 C   0  0
   17.6630   -4.5580    0.0000 C   0  0
   16.9480   -4.9700    0.0000 C   0  0
   16.9480   -5.7950    0.0000 C   0  0
   16.2340   -6.2080    0.0000 C   0  0
   16.2340   -7.0330    0.0000 C   0  0
   16.9480   -7.4450    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08281

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14958

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   39.8680  -19.5310    0.0000 C   0  0
   39.8680  -20.3560    0.0000 C   0  0  1  0  0  0
   39.1530  -20.7690    0.0000 C   0  0
   40.5820  -19.1190    0.0000 O   0  0
   38.4390  -20.3560    0.0000 O   0  0
   40.5820  -20.7690    0.0000 O   0  0
   40.5820  -18.2940    0.0000 P   0  0
   39.7570  -18.2940    0.0000 O   0  0
   41.4070  -18.2940    0.0000 O   0  5
   40.5820  -17.4690    0.0000 O   0  0
   41.2970  -17.0560    0.0000 C   0  0
   41.2970  -16.2310    0.0000 C   0  0
   42.0110  -15.8190    0.0000 N   0  3
   42.4240  -16.5330    0.0000 C   0  0
   41.5980  -15.1040    0.0000 C   0  0
   42.7260  -15.4060    0.0000 C   0  0
   24.1490  -20.3560    0.0000 C   0  0
   24.8640  -20.7690    0.0000 C   0  0
   25.5780  -20.3560    0.0000 C   0  0
   26.2930  -20.7690    0.0000 C   0  0
   27.0070  -20.3560    0.0000 C   0  0
   27.7220  -20.7690    0.0000 C   0  0
   28.4360  -20.3560    0.0000 C   0  0
   29.1510  -20.7690    0.0000 C   0  0
   29.8650  -20.3560    0.0000 C   0  0
   30.5800  -20.7690    0.0000 C   0  0
   31.2940  -20.3560    0.0000 C   0  0
   32.0080  -20.7690    0.0000 C   0  0
   32.7230  -20.3560    0.0000 C   0  0
   33.4370  -20.7690    0.0000 C   0  0
   34.1520  -20.3560    0.0000 C   0  0
   34.8660  -20.7690    0.0000 C   0  0
   35.5810  -20.3560    0.0000 C   0  0
   36.2950  -20.7690    0.0000 C   0  0
   37.0100  -20.3560    0.0000 C   0  0
   37.7240  -20.7690    0.0000 C   0  0
   37.7240  -21.5940    0.0000 O   0  0
   56.3000  -20.7690    0.0000 C   0  0
   55.5860  -20.3560    0.0000 C   0  0
   54.8720  -20.7690    0.0000 C   0  0
   54.1570  -20.3560    0.0000 C   0  0
   53.4430  -20.7690    0.0000 C   0  0
   52.7280  -20.3560    0.0000 C   0  0
   52.0140  -20.7690    0.0000 C   0  0
   51.2990  -20.3560    0.0000 C   0  0
   50.5850  -20.7690    0.0000 C   0  0
   49.8700  -20.3560    0.0000 C   0  0
   49.1560  -20.7690    0.0000 C   0  0
   48.4410  -20.3560    0.0000 C   0  0
   47.7270  -20.7690    0.0000 C   0  0
   47.0120  -20.3560    0.0000 C   0  0
   46.2980  -20.7690    0.0000 C   0  0
   45.5830  -20.3560    0.0000 C   0  0
   44.8690  -20.7690    0.0000 C   0  0
   44.1540  -20.3560    0.0000 C   0  0
   43.4400  -20.7690    0.0000 C   0  0
   42.7260  -20.3560    0.0000 C   0  0
   42.0110  -20.7690    0.0000 C   0  0
   41.2970  -20.3560    0.0000 C   0  0
   41.2970  -19.5310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:0)
LMGP01011025

> <Source_Id>
HMDB08282
LMGP01011025

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14959

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   40.3500   -4.0460    0.0000 C   0  0
   40.3500   -3.2210    0.0000 C   0  0  1  0  0  0
   39.6360   -2.8090    0.0000 C   0  0
   39.6360   -4.4590    0.0000 O   0  0
   38.9210   -3.2210    0.0000 O   0  0
   41.0640   -2.8090    0.0000 O   0  0
   39.6360   -5.2840    0.0000 P   0  0
   40.4600   -5.2840    0.0000 O   0  0
   38.8100   -5.2840    0.0000 O   0  5
   39.6360   -6.1090    0.0000 O   0  0
   38.9210   -6.5210    0.0000 C   0  0
   38.9210   -7.3460    0.0000 C   0  0
   38.2060   -7.7590    0.0000 N   0  3
   37.7940   -7.0440    0.0000 C   0  0
   38.6190   -8.4730    0.0000 C   0  0
   37.4920   -8.1710    0.0000 C   0  0
   24.6320   -3.2210    0.0000 C   0  0
   25.3460   -2.8090    0.0000 C   0  0
   26.0600   -3.2210    0.0000 C   0  0
   26.7750   -2.8090    0.0000 C   0  0
   27.4900   -3.2210    0.0000 C   0  0
   28.2040   -2.8090    0.0000 C   0  0
   28.9180   -3.2210    0.0000 C   0  0
   29.6330   -2.8090    0.0000 C   0  0
   30.3470   -3.2210    0.0000 C   0  0
   31.0620   -2.8090    0.0000 C   0  0
   31.7760   -3.2210    0.0000 C   0  0
   32.4910   -2.8090    0.0000 C   0  0
   33.2050   -3.2210    0.0000 C   0  0
   33.9200   -2.8090    0.0000 C   0  0
   34.6340   -3.2210    0.0000 C   0  0
   35.3490   -2.8090    0.0000 C   0  0
   36.0630   -3.2210    0.0000 C   0  0
   36.7780   -2.8090    0.0000 C   0  0
   37.4920   -3.2210    0.0000 C   0  0
   38.2060   -2.8090    0.0000 C   0  0
   38.2060   -1.9840    0.0000 O   0  0
   48.2090    2.1410    0.0000 C   0  0
   48.9240    1.7290    0.0000 C   0  0
   48.9240    0.9040    0.0000 C   0  0
   49.6380    0.4910    0.0000 C   0  0
   49.6380   -0.3340    0.0000 C   0  0
   50.3520   -0.7460    0.0000 C   0  0
   50.3520   -1.5710    0.0000 C   0  0
   51.0670   -1.9840    0.0000 C   0  0
   51.0670   -2.8090    0.0000 C   0  0
   50.3520   -3.2210    0.0000 C   0  0
   49.6380   -2.8090    0.0000 C   0  0
   48.9240   -3.2210    0.0000 C   0  0
   48.2090   -2.8090    0.0000 C   0  0
   47.4950   -3.2210    0.0000 C   0  0
   46.7800   -2.8090    0.0000 C   0  0
   46.0660   -3.2210    0.0000 C   0  0
   45.3510   -2.8090    0.0000 C   0  0
   44.6370   -3.2210    0.0000 C   0  0
   43.9220   -2.8090    0.0000 C   0  0
   43.2080   -3.2210    0.0000 C   0  0
   42.4930   -2.8090    0.0000 C   0  0
   41.7790   -3.2210    0.0000 C   0  0
   41.7790   -4.0460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:1(13Z))
LMGP01011026

> <Source_Id>
HMDB08283
LMGP01011026

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14960

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   39.9740   -4.7730    0.0000 C   0  0
   39.9740   -3.9480    0.0000 C   0  0  1  0  0  0
   39.2590   -3.5350    0.0000 C   0  0
   39.2590   -5.1850    0.0000 O   0  0
   38.5440   -3.9480    0.0000 O   0  0
   40.6880   -3.5350    0.0000 O   0  0
   39.2590   -6.0100    0.0000 P   0  0
   40.0840   -6.0100    0.0000 O   0  0
   38.4340   -6.0100    0.0000 O   0  5
   39.2590   -6.8350    0.0000 O   0  0
   38.5440   -7.2480    0.0000 C   0  0
   38.5440   -8.0730    0.0000 C   0  0
   37.8300   -8.4850    0.0000 N   0  3
   37.4180   -7.7710    0.0000 C   0  0
   38.2430   -9.2000    0.0000 C   0  0
   37.1160   -8.8980    0.0000 C   0  0
   24.2550   -3.9480    0.0000 C   0  0
   24.9700   -3.5350    0.0000 C   0  0
   25.6840   -3.9480    0.0000 C   0  0
   26.3980   -3.5350    0.0000 C   0  0
   27.1130   -3.9480    0.0000 C   0  0
   27.8280   -3.5350    0.0000 C   0  0
   28.5420   -3.9480    0.0000 C   0  0
   29.2560   -3.5350    0.0000 C   0  0
   29.9710   -3.9480    0.0000 C   0  0
   30.6850   -3.5350    0.0000 C   0  0
   31.4000   -3.9480    0.0000 C   0  0
   32.1140   -3.5350    0.0000 C   0  0
   32.8290   -3.9480    0.0000 C   0  0
   33.5430   -3.5350    0.0000 C   0  0
   34.2580   -3.9480    0.0000 C   0  0
   34.9720   -3.5350    0.0000 C   0  0
   35.6870   -3.9480    0.0000 C   0  0
   36.4010   -3.5350    0.0000 C   0  0
   37.1160   -3.9480    0.0000 C   0  0
   37.8300   -3.5350    0.0000 C   0  0
   37.8300   -2.7100    0.0000 O   0  0
   47.8330   -1.0600    0.0000 C   0  0
   48.5470   -1.4730    0.0000 C   0  0
   49.2620   -1.0600    0.0000 C   0  0
   49.9760   -1.4730    0.0000 C   0  0
   50.6900   -1.0600    0.0000 C   0  0
   51.4050   -1.4730    0.0000 C   0  0
   51.4050   -2.2980    0.0000 C   0  0
   50.6900   -2.7100    0.0000 C   0  0
   50.6900   -3.5350    0.0000 C   0  0
   49.9760   -3.9480    0.0000 C   0  0
   49.2620   -3.5350    0.0000 C   0  0
   48.5470   -3.9480    0.0000 C   0  0
   47.8330   -3.5350    0.0000 C   0  0
   47.1180   -3.9480    0.0000 C   0  0
   46.4040   -3.5350    0.0000 C   0  0
   45.6890   -3.9480    0.0000 C   0  0
   44.9750   -3.5350    0.0000 C   0  0
   44.2600   -3.9480    0.0000 C   0  0
   43.5460   -3.5350    0.0000 C   0  0
   42.8310   -3.9480    0.0000 C   0  0
   42.1170   -3.5350    0.0000 C   0  0
   41.4020   -3.9480    0.0000 C   0  0
   41.4020   -4.7730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08284

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14961

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   39.0630   -3.6070    0.0000 C   0  0
   39.0630   -2.7820    0.0000 C   0  0  1  0  0  0
   38.3490   -2.3700    0.0000 C   0  0
   38.3490   -4.0200    0.0000 O   0  0
   37.6340   -2.7820    0.0000 O   0  0
   39.7780   -2.3700    0.0000 O   0  0
   38.3490   -4.8450    0.0000 P   0  0
   39.1740   -4.8450    0.0000 O   0  0
   37.5240   -4.8450    0.0000 O   0  5
   38.3490   -5.6700    0.0000 O   0  0
   37.6340   -6.0820    0.0000 C   0  0
   37.6340   -6.9070    0.0000 C   0  0
   36.9200   -7.3200    0.0000 N   0  3
   36.5070   -6.6050    0.0000 C   0  0
   37.3320   -8.0340    0.0000 C   0  0
   36.2050   -7.7320    0.0000 C   0  0
   23.3450   -2.7820    0.0000 C   0  0
   24.0590   -2.3700    0.0000 C   0  0
   24.7740   -2.7820    0.0000 C   0  0
   25.4880   -2.3700    0.0000 C   0  0
   26.2030   -2.7820    0.0000 C   0  0
   26.9170   -2.3700    0.0000 C   0  0
   27.6320   -2.7820    0.0000 C   0  0
   28.3460   -2.3700    0.0000 C   0  0
   29.0610   -2.7820    0.0000 C   0  0
   29.7750   -2.3700    0.0000 C   0  0
   30.4900   -2.7820    0.0000 C   0  0
   31.2040   -2.3700    0.0000 C   0  0
   31.9190   -2.7820    0.0000 C   0  0
   32.6330   -2.3700    0.0000 C   0  0
   33.3480   -2.7820    0.0000 C   0  0
   34.0620   -2.3700    0.0000 C   0  0
   34.7760   -2.7820    0.0000 C   0  0
   35.4910   -2.3700    0.0000 C   0  0
   36.2050   -2.7820    0.0000 C   0  0
   36.9200   -2.3700    0.0000 C   0  0
   36.9200   -1.5450    0.0000 O   0  0
   44.7790   -1.1320    0.0000 C   0  0
   44.0650   -1.5450    0.0000 C   0  0
   43.3500   -1.1320    0.0000 C   0  0
   43.3500   -0.3070    0.0000 C   0  0
   42.6360    0.1050    0.0000 C   0  0
   42.6360    0.9300    0.0000 C   0  0
   43.3500    1.3430    0.0000 C   0  0
   44.0650    0.9300    0.0000 C   0  0
   44.7790    1.3430    0.0000 C   0  0
   45.4940    0.9300    0.0000 C   0  0
   45.4940    0.1050    0.0000 C   0  0
   46.2080   -0.3070    0.0000 C   0  0
   46.2080   -1.1320    0.0000 C   0  0
   45.4940   -1.5450    0.0000 C   0  0
   45.4940   -2.3700    0.0000 C   0  0
   44.7790   -2.7820    0.0000 C   0  0
   44.0650   -2.3700    0.0000 C   0  0
   43.3500   -2.7820    0.0000 C   0  0
   42.6360   -2.3700    0.0000 C   0  0
   41.9210   -2.7820    0.0000 C   0  0
   41.2070   -2.3700    0.0000 C   0  0
   40.4920   -2.7820    0.0000 C   0  0
   40.4920   -3.6070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08285

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14962

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.8050   -7.1550    0.0000 C   0  0
   17.0900   -6.7420    0.0000 C   0  0  1  0  0  0
   16.3760   -7.1550    0.0000 C   0  0
   18.5200   -6.7420    0.0000 O   0  0
   15.6620   -6.7420    0.0000 O   0  0
   17.0900   -5.9170    0.0000 O   0  0
   19.2340   -7.1550    0.0000 P   0  0
   19.6460   -6.4400    0.0000 O   0  0
   18.8220   -7.8690    0.0000 O   0  5
   19.9480   -7.5670    0.0000 O   0  0
   20.6630   -7.1550    0.0000 C   0  0
   21.3770   -7.5670    0.0000 C   0  0
   22.0920   -7.1550    0.0000 N   0  3
   22.5040   -7.8690    0.0000 C   0  0
   22.8060   -6.7420    0.0000 C   0  0
   21.6790   -6.4400    0.0000 C   0  0
    1.3720   -6.7420    0.0000 C   0  0
    2.0870   -7.1550    0.0000 C   0  0
    2.8010   -6.7420    0.0000 C   0  0
    3.5160   -7.1550    0.0000 C   0  0
    4.2300   -6.7420    0.0000 C   0  0
    4.9440   -7.1550    0.0000 C   0  0
    5.6590   -6.7420    0.0000 C   0  0
    6.3740   -7.1550    0.0000 C   0  0
    7.0880   -6.7420    0.0000 C   0  0
    7.8020   -7.1550    0.0000 C   0  0
    8.5170   -6.7420    0.0000 C   0  0
    9.2310   -7.1550    0.0000 C   0  0
    9.9460   -6.7420    0.0000 C   0  0
   10.6600   -7.1550    0.0000 C   0  0
   11.3750   -6.7420    0.0000 C   0  0
   12.0890   -7.1550    0.0000 C   0  0
   12.8040   -6.7420    0.0000 C   0  0
   13.5180   -7.1550    0.0000 C   0  0
   14.2330   -6.7420    0.0000 C   0  0
   14.9470   -7.1550    0.0000 C   0  0
   14.9470   -7.9800    0.0000 O   0  0
   11.3750    1.5080    0.0000 C   0  0
   11.3750    0.6830    0.0000 C   0  0
   12.0890    0.2700    0.0000 C   0  0
   12.0890   -0.5550    0.0000 C   0  0
   12.8040   -0.9670    0.0000 C   0  0
   12.8040   -1.7920    0.0000 C   0  0
   12.0890   -2.2050    0.0000 C   0  0
   11.3750   -1.7920    0.0000 C   0  0
   10.6600   -2.2050    0.0000 C   0  0
   10.6600   -3.0300    0.0000 C   0  0
   11.3750   -3.4420    0.0000 C   0  0
   11.3750   -4.2670    0.0000 C   0  0
   12.0890   -4.6800    0.0000 C   0  0
   12.8040   -4.2670    0.0000 C   0  0
   12.8040   -3.4420    0.0000 C   0  0
   13.5180   -3.0300    0.0000 C   0  0
   14.2330   -3.4420    0.0000 C   0  0
   14.9470   -3.0300    0.0000 C   0  0
   15.6620   -3.4420    0.0000 C   0  0
   15.6620   -4.2670    0.0000 C   0  0
   16.3760   -4.6800    0.0000 C   0  0
   16.3760   -5.5050    0.0000 C   0  0
   15.6620   -5.9170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08286

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14963

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   39.0930   -5.9600    0.0000 C   0  0
   39.0930   -5.1350    0.0000 C   0  0  1  0  0  0
   38.3780   -4.7220    0.0000 C   0  0
   38.3780   -6.3720    0.0000 O   0  0
   37.6640   -5.1350    0.0000 O   0  0
   39.8070   -4.7220    0.0000 O   0  0
   38.3780   -7.1980    0.0000 P   0  0
   39.2030   -7.1980    0.0000 O   0  0
   37.5530   -7.1980    0.0000 O   0  5
   38.3780   -8.0230    0.0000 O   0  0
   37.6640   -8.4350    0.0000 C   0  0
   37.6640   -9.2600    0.0000 C   0  0
   36.9490   -9.6720    0.0000 N   0  3
   36.5370   -8.9580    0.0000 C   0  0
   37.3620  -10.3870    0.0000 C   0  0
   36.2350  -10.0850    0.0000 C   0  0
   23.3740   -5.1350    0.0000 C   0  0
   24.0890   -4.7220    0.0000 C   0  0
   24.8030   -5.1350    0.0000 C   0  0
   25.5180   -4.7220    0.0000 C   0  0
   26.2320   -5.1350    0.0000 C   0  0
   26.9470   -4.7220    0.0000 C   0  0
   27.6610   -5.1350    0.0000 C   0  0
   28.3760   -4.7220    0.0000 C   0  0
   29.0900   -5.1350    0.0000 C   0  0
   29.8050   -4.7220    0.0000 C   0  0
   30.5190   -5.1350    0.0000 C   0  0
   31.2340   -4.7220    0.0000 C   0  0
   31.9480   -5.1350    0.0000 C   0  0
   32.6620   -4.7220    0.0000 C   0  0
   33.3770   -5.1350    0.0000 C   0  0
   34.0920   -4.7220    0.0000 C   0  0
   34.8060   -5.1350    0.0000 C   0  0
   35.5200   -4.7220    0.0000 C   0  0
   36.2350   -5.1350    0.0000 C   0  0
   36.9490   -4.7220    0.0000 C   0  0
   36.9490   -3.8980    0.0000 O   0  0
   43.3800   -3.4850    0.0000 C   0  0
   42.6650   -3.8980    0.0000 C   0  0
   41.9510   -3.4850    0.0000 C   0  0
   41.9510   -2.6600    0.0000 C   0  0
   42.6650   -2.2480    0.0000 C   0  0
   42.6650   -1.4220    0.0000 C   0  0
   43.3800   -1.0100    0.0000 C   0  0
   44.0940   -1.4220    0.0000 C   0  0
   44.8080   -1.0100    0.0000 C   0  0
   45.5230   -1.4220    0.0000 C   0  0
   45.5230   -2.2480    0.0000 C   0  0
   46.2380   -2.6600    0.0000 C   0  0
   46.2380   -3.4850    0.0000 C   0  0
   45.5230   -3.8980    0.0000 C   0  0
   45.5230   -4.7220    0.0000 C   0  0
   44.8080   -5.1350    0.0000 C   0  0
   44.0940   -4.7220    0.0000 C   0  0
   43.3800   -5.1350    0.0000 C   0  0
   42.6650   -4.7220    0.0000 C   0  0
   41.9510   -5.1350    0.0000 C   0  0
   41.2360   -4.7220    0.0000 C   0  0
   40.5220   -5.1350    0.0000 C   0  0
   40.5220   -5.9600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:5(7Z,10Z,13Z,16Z,19Z))
LMGP01011027

> <Source_Id>
HMDB08287
LMGP01011027

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14964

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.4760   -9.0330    0.0000 C   0  0
   16.7620   -8.6210    0.0000 C   0  0  1  0  0  0
   16.0470   -9.0330    0.0000 C   0  0
   18.1910   -8.6210    0.0000 O   0  0
   15.3330   -8.6210    0.0000 O   0  0
   16.7620   -7.7960    0.0000 O   0  0
   18.9050   -9.0330    0.0000 P   0  0
   19.3180   -8.3190    0.0000 O   0  0
   18.4930   -9.7480    0.0000 O   0  5
   19.6200   -9.4460    0.0000 O   0  0
   20.3340   -9.0330    0.0000 C   0  0
   21.0490   -9.4460    0.0000 C   0  0
   21.7630   -9.0330    0.0000 N   0  3
   22.1760   -9.7480    0.0000 C   0  0
   22.4780   -8.6210    0.0000 C   0  0
   21.3510   -8.3190    0.0000 C   0  0
    1.0440   -8.6210    0.0000 C   0  0
    1.7580   -9.0330    0.0000 C   0  0
    2.4720   -8.6210    0.0000 C   0  0
    3.1870   -9.0330    0.0000 C   0  0
    3.9010   -8.6210    0.0000 C   0  0
    4.6160   -9.0330    0.0000 C   0  0
    5.3300   -8.6210    0.0000 C   0  0
    6.0450   -9.0330    0.0000 C   0  0
    6.7590   -8.6210    0.0000 C   0  0
    7.4740   -9.0330    0.0000 C   0  0
    8.1880   -8.6210    0.0000 C   0  0
    8.9030   -9.0330    0.0000 C   0  0
    9.6170   -8.6210    0.0000 C   0  0
   10.3320   -9.0330    0.0000 C   0  0
   11.0460   -8.6210    0.0000 C   0  0
   11.7610   -9.0330    0.0000 C   0  0
   12.4750   -8.6210    0.0000 C   0  0
   13.1900   -9.0330    0.0000 C   0  0
   13.9040   -8.6210    0.0000 C   0  0
   14.6180   -9.0330    0.0000 C   0  0
   14.6180   -9.8580    0.0000 O   0  0
   12.4750   -0.3710    0.0000 C   0  0
   12.4750   -1.1960    0.0000 C   0  0
   13.1900   -1.6080    0.0000 C   0  0
   13.1900   -2.4330    0.0000 C   0  0
   12.4750   -2.8460    0.0000 C   0  0
   12.4750   -3.6710    0.0000 C   0  0
   11.7610   -4.0830    0.0000 C   0  0
   11.0460   -3.6710    0.0000 C   0  0
   10.3320   -4.0830    0.0000 C   0  0
   10.3320   -4.9080    0.0000 C   0  0
   11.0460   -5.3210    0.0000 C   0  0
   11.0460   -6.1460    0.0000 C   0  0
   11.7610   -6.5580    0.0000 C   0  0
   12.4750   -6.1460    0.0000 C   0  0
   12.4750   -5.3210    0.0000 C   0  0
   13.1900   -4.9080    0.0000 C   0  0
   13.9040   -5.3210    0.0000 C   0  0
   14.6180   -4.9080    0.0000 C   0  0
   15.3330   -5.3210    0.0000 C   0  0
   15.3330   -6.1460    0.0000 C   0  0
   16.0470   -6.5580    0.0000 C   0  0
   16.0470   -7.3830    0.0000 C   0  0
   15.3330   -7.7960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01011028

> <Source_Id>
HMDB08288
LMGP01011028

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14965

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   39.9630  -17.6060    0.0000 C   0  0
   39.9630  -18.4310    0.0000 C   0  0  1  0  0  0
   39.2480  -18.8430    0.0000 C   0  0
   40.6770  -17.1930    0.0000 O   0  0
   38.5340  -18.4310    0.0000 O   0  0
   40.6770  -18.8430    0.0000 O   0  0
   40.6770  -16.3680    0.0000 P   0  0
   39.8520  -16.3680    0.0000 O   0  0
   41.5020  -16.3680    0.0000 O   0  5
   40.6770  -15.5430    0.0000 O   0  0
   41.3920  -15.1310    0.0000 C   0  0
   41.3920  -14.3060    0.0000 C   0  0
   42.1060  -13.8930    0.0000 N   0  3
   42.5190  -14.6080    0.0000 C   0  0
   41.6940  -13.1790    0.0000 C   0  0
   42.8210  -13.4810    0.0000 C   0  0
   24.2440  -18.4310    0.0000 C   0  0
   24.9590  -18.8430    0.0000 C   0  0
   25.6730  -18.4310    0.0000 C   0  0
   26.3880  -18.8430    0.0000 C   0  0
   27.1020  -18.4310    0.0000 C   0  0
   27.8170  -18.8430    0.0000 C   0  0
   28.5310  -18.4310    0.0000 C   0  0
   29.2460  -18.8430    0.0000 C   0  0
   29.9600  -18.4310    0.0000 C   0  0
   30.6750  -18.8430    0.0000 C   0  0
   31.3890  -18.4310    0.0000 C   0  0
   32.1040  -18.8430    0.0000 C   0  0
   32.8180  -18.4310    0.0000 C   0  0
   33.5330  -18.8430    0.0000 C   0  0
   34.2470  -18.4310    0.0000 C   0  0
   34.9620  -18.8430    0.0000 C   0  0
   35.6760  -18.4310    0.0000 C   0  0
   36.3900  -18.8430    0.0000 C   0  0
   37.1050  -18.4310    0.0000 C   0  0
   37.8190  -18.8430    0.0000 C   0  0
   37.8190  -19.6680    0.0000 O   0  0
   57.8250  -18.8430    0.0000 C   0  0
   57.1100  -18.4310    0.0000 C   0  0
   56.3960  -18.8430    0.0000 C   0  0
   55.6810  -18.4310    0.0000 C   0  0
   54.9670  -18.8430    0.0000 C   0  0
   54.2520  -18.4310    0.0000 C   0  0
   53.5380  -18.8430    0.0000 C   0  0
   52.8230  -18.4310    0.0000 C   0  0
   52.1090  -18.8430    0.0000 C   0  0
   51.3940  -18.4310    0.0000 C   0  0
   50.6800  -18.8430    0.0000 C   0  0
   49.9650  -18.4310    0.0000 C   0  0
   49.2510  -18.8430    0.0000 C   0  0
   48.5360  -18.4310    0.0000 C   0  0
   47.8220  -18.8430    0.0000 C   0  0
   47.1080  -18.4310    0.0000 C   0  0
   46.3930  -18.8430    0.0000 C   0  0
   45.6790  -18.4310    0.0000 C   0  0
   44.9640  -18.8430    0.0000 C   0  0
   44.2500  -18.4310    0.0000 C   0  0
   43.5350  -18.8430    0.0000 C   0  0
   42.8210  -18.4310    0.0000 C   0  0
   42.1060  -18.8430    0.0000 C   0  0
   41.3920  -18.4310    0.0000 C   0  0
   41.3920  -17.6060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/24:0)

> <Source_Id>
HMDB08289

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14966

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   40.1730   -5.0900    0.0000 C   0  0
   40.1730   -4.2650    0.0000 C   0  0  1  0  0  0
   39.4590   -3.8520    0.0000 C   0  0
   39.4590   -5.5020    0.0000 O   0  0
   38.7440   -4.2650    0.0000 O   0  0
   40.8880   -3.8520    0.0000 O   0  0
   39.4590   -6.3270    0.0000 P   0  0
   40.2840   -6.3270    0.0000 O   0  0
   38.6340   -6.3270    0.0000 O   0  5
   39.4590   -7.1520    0.0000 O   0  0
   38.7440   -7.5650    0.0000 C   0  0
   38.7440   -8.3900    0.0000 C   0  0
   38.0300   -8.8020    0.0000 N   0  3
   37.6170   -8.0880    0.0000 C   0  0
   38.4420   -9.5170    0.0000 C   0  0
   37.3150   -9.2150    0.0000 C   0  0
   24.4550   -4.2650    0.0000 C   0  0
   25.1690   -3.8520    0.0000 C   0  0
   25.8840   -4.2650    0.0000 C   0  0
   26.5980   -3.8520    0.0000 C   0  0
   27.3130   -4.2650    0.0000 C   0  0
   28.0270   -3.8520    0.0000 C   0  0
   28.7420   -4.2650    0.0000 C   0  0
   29.4560   -3.8520    0.0000 C   0  0
   30.1700   -4.2650    0.0000 C   0  0
   30.8850   -3.8520    0.0000 C   0  0
   31.5990   -4.2650    0.0000 C   0  0
   32.3140   -3.8520    0.0000 C   0  0
   33.0280   -4.2650    0.0000 C   0  0
   33.7430   -3.8520    0.0000 C   0  0
   34.4570   -4.2650    0.0000 C   0  0
   35.1720   -3.8520    0.0000 C   0  0
   35.8860   -4.2650    0.0000 C   0  0
   36.6010   -3.8520    0.0000 C   0  0
   37.3150   -4.2650    0.0000 C   0  0
   38.0300   -3.8520    0.0000 C   0  0
   38.0300   -3.0270    0.0000 O   0  0
   49.4610    1.0980    0.0000 C   0  0
   50.1760    0.6850    0.0000 C   0  0
   50.1760   -0.1400    0.0000 C   0  0
   50.8900   -0.5520    0.0000 C   0  0
   50.8900   -1.3770    0.0000 C   0  0
   51.6050   -1.7900    0.0000 C   0  0
   51.6050   -2.6150    0.0000 C   0  0
   52.3190   -3.0270    0.0000 C   0  0
   52.3190   -3.8520    0.0000 C   0  0
   51.6050   -4.2650    0.0000 C   0  0
   50.8900   -3.8520    0.0000 C   0  0
   50.1760   -4.2650    0.0000 C   0  0
   49.4610   -3.8520    0.0000 C   0  0
   48.7470   -4.2650    0.0000 C   0  0
   48.0320   -3.8520    0.0000 C   0  0
   47.3180   -4.2650    0.0000 C   0  0
   46.6030   -3.8520    0.0000 C   0  0
   45.8890   -4.2650    0.0000 C   0  0
   45.1740   -3.8520    0.0000 C   0  0
   44.4600   -4.2650    0.0000 C   0  0
   43.7460   -3.8520    0.0000 C   0  0
   43.0310   -4.2650    0.0000 C   0  0
   42.3160   -3.8520    0.0000 C   0  0
   41.6020   -4.2650    0.0000 C   0  0
   41.6020   -5.0900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/24:1(15Z))
LMGP01011032

> <Source_Id>
HMDB08290
LMGP01011032

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14967

> <Molecular_Formula>
C52H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.734306

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.5830   -5.5040    0.0000 C   0  0
   15.8690   -5.0920    0.0000 C   0  0
   15.1540   -5.5040    0.0000 C   0  0
   17.2980   -5.0920    0.0000 O   0  0
   14.4400   -5.0920    0.0000 O   0  0
   15.8690   -4.2670    0.0000 O   0  0
   18.0120   -5.5040    0.0000 P   0  0
   18.4250   -4.7900    0.0000 O   0  0
   17.6000   -6.2190    0.0000 O   0  5
   18.7270   -5.9170    0.0000 O   0  0
   19.4410   -5.5040    0.0000 C   0  0
   20.1560   -5.9170    0.0000 C   0  0
   20.8700   -5.5040    0.0000 N   0  3
   21.2820   -6.2190    0.0000 C   0  0
   21.5840   -5.0920    0.0000 C   0  0
   20.4580   -4.7900    0.0000 C   0  0
    0.1500   -5.0920    0.0000 C   0  0
    0.8650   -5.5040    0.0000 C   0  0
    1.5790   -5.0920    0.0000 C   0  0
    2.2940   -5.5040    0.0000 C   0  0
    3.0080   -5.0920    0.0000 C   0  0
    3.7230   -5.5040    0.0000 C   0  0
    4.4370   -5.0920    0.0000 C   0  0
    5.1520   -5.5040    0.0000 C   0  0
    5.8660   -5.0920    0.0000 C   0  0
    6.5810   -5.5040    0.0000 C   0  0
    7.2950   -5.0920    0.0000 C   0  0
    8.0090   -5.5040    0.0000 C   0  0
    8.7240   -5.0920    0.0000 C   0  0
    9.4380   -5.5040    0.0000 C   0  0
   10.1530   -5.0920    0.0000 C   0  0
   10.8670   -5.5040    0.0000 C   0  0
   11.5820   -5.0920    0.0000 C   0  0
   12.2960   -5.5040    0.0000 C   0  0
   13.0110   -5.0920    0.0000 C   0  0
   13.7250   -5.5040    0.0000 C   0  0
   13.7250   -6.3290    0.0000 O   0  0
   15.1540   -3.8540    0.0000 C   0  0
   15.1540   -3.0290    0.0000 C   0  0
   15.8690   -2.6170    0.0000 C   0  0
   16.5830   -3.0290    0.0000 C   0  0
   17.2980   -2.6170    0.0000 C   0  0
   18.0120   -3.0290    0.0000 C   0  0
   18.7270   -2.6170    0.0000 C   0  0
   19.4410   -3.0290    0.0000 C   0  0
   20.1560   -2.6170    0.0000 C   0  0
   20.8700   -3.0290    0.0000 C   0  0
   21.5840   -2.6170    0.0000 C   0  0
   22.2990   -3.0290    0.0000 C   0  0
   23.0130   -2.6170    0.0000 C   0  0
   23.7280   -3.0290    0.0000 C   0  0
   24.4420   -2.6170    0.0000 C   0  0
   25.1570   -3.0290    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/dm16:0)

> <Source_Id>
HMDB08291

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
14968

> <Molecular_Formula>
C44H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.629841

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.7290   -3.9140    0.0000 C   0  0
   15.0140   -3.5020    0.0000 C   0  0
   14.3000   -3.9140    0.0000 C   0  0
   16.4430   -3.5020    0.0000 O   0  0
   13.5860   -3.5020    0.0000 O   0  0
   15.0140   -2.6770    0.0000 O   0  0
   17.1580   -3.9140    0.0000 P   0  0
   17.5700   -3.2000    0.0000 O   0  0
   16.7450   -4.6290    0.0000 O   0  5
   17.8720   -4.3270    0.0000 O   0  0
   18.5870   -3.9140    0.0000 C   0  0
   19.3010   -4.3270    0.0000 C   0  0
   20.0160   -3.9140    0.0000 N   0  3
   20.4280   -4.6290    0.0000 C   0  0
   20.7300   -3.5020    0.0000 C   0  0
   19.6030   -3.2000    0.0000 C   0  0
   -0.7040   -3.5020    0.0000 C   0  0
    0.0110   -3.9140    0.0000 C   0  0
    0.7250   -3.5020    0.0000 C   0  0
    1.4400   -3.9140    0.0000 C   0  0
    2.1540   -3.5020    0.0000 C   0  0
    2.8680   -3.9140    0.0000 C   0  0
    3.5830   -3.5020    0.0000 C   0  0
    4.2970   -3.9140    0.0000 C   0  0
    5.0120   -3.5020    0.0000 C   0  0
    5.7260   -3.9140    0.0000 C   0  0
    6.4410   -3.5020    0.0000 C   0  0
    7.1550   -3.9140    0.0000 C   0  0
    7.8700   -3.5020    0.0000 C   0  0
    8.5840   -3.9140    0.0000 C   0  0
    9.2990   -3.5020    0.0000 C   0  0
   10.0130   -3.9140    0.0000 C   0  0
   10.7280   -3.5020    0.0000 C   0  0
   11.4420   -3.9140    0.0000 C   0  0
   12.1570   -3.5020    0.0000 C   0  0
   12.8710   -3.9140    0.0000 C   0  0
   12.8710   -4.7390    0.0000 O   0  0
   14.3000   -2.2640    0.0000 C   0  0
   14.3000   -1.4390    0.0000 C   0  0
   15.0140   -1.0270    0.0000 C   0  0
   15.7290   -1.4390    0.0000 C   0  0
   16.4430   -1.0270    0.0000 C   0  0
   17.1580   -1.4390    0.0000 C   0  0
   17.8720   -1.0270    0.0000 C   0  0
   18.5870   -1.4390    0.0000 C   0  0
   19.3010   -1.0270    0.0000 C   0  0
   20.0160   -1.4390    0.0000 C   0  0
   20.7300   -1.0270    0.0000 C   0  0
   21.4450   -1.4390    0.0000 C   0  0
   22.1590   -1.0270    0.0000 C   0  0
   22.8740   -1.4390    0.0000 C   0  0
   23.5880   -1.0270    0.0000 C   0  0
   24.3030   -1.4390    0.0000 C   0  0
   25.0170   -1.0270    0.0000 C   0  0
   25.7320   -1.4390    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/dm18:0)

> <Source_Id>
HMDB08292

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
14969

> <Molecular_Formula>
C46H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.661141

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.7810   -6.9120    0.0000 C   0  0
   16.0670   -6.5000    0.0000 C   0  0
   15.3520   -6.9120    0.0000 C   0  0
   17.4950   -6.5000    0.0000 O   0  0
   14.6380   -6.5000    0.0000 O   0  0
   16.0670   -5.6750    0.0000 O   0  0
   18.2100   -6.9120    0.0000 P   0  0
   18.6220   -6.1980    0.0000 O   0  0
   17.7970   -7.6270    0.0000 O   0  5
   18.9240   -7.3250    0.0000 O   0  0
   19.6390   -6.9120    0.0000 C   0  0
   20.3530   -7.3250    0.0000 C   0  0
   21.0680   -6.9120    0.0000 N   0  3
   21.4800   -7.6270    0.0000 C   0  0
   21.7820   -6.5000    0.0000 C   0  0
   20.6550   -6.1980    0.0000 C   0  0
    0.3480   -6.5000    0.0000 C   0  0
    1.0630   -6.9120    0.0000 C   0  0
    1.7770   -6.5000    0.0000 C   0  0
    2.4920   -6.9120    0.0000 C   0  0
    3.2060   -6.5000    0.0000 C   0  0
    3.9200   -6.9120    0.0000 C   0  0
    4.6350   -6.5000    0.0000 C   0  0
    5.3490   -6.9120    0.0000 C   0  0
    6.0640   -6.5000    0.0000 C   0  0
    6.7780   -6.9120    0.0000 C   0  0
    7.4930   -6.5000    0.0000 C   0  0
    8.2070   -6.9120    0.0000 C   0  0
    8.9220   -6.5000    0.0000 C   0  0
    9.6360   -6.9120    0.0000 C   0  0
   10.3510   -6.5000    0.0000 C   0  0
   11.0650   -6.9120    0.0000 C   0  0
   11.7800   -6.5000    0.0000 C   0  0
   12.4940   -6.9120    0.0000 C   0  0
   13.2090   -6.5000    0.0000 C   0  0
   13.9230   -6.9120    0.0000 C   0  0
   13.9230   -7.7370    0.0000 O   0  0
   15.3520   -5.2620    0.0000 C   0  0
   15.3520   -4.4370    0.0000 C   0  0
   16.0670   -4.0250    0.0000 C   0  0
   16.0670   -3.2000    0.0000 C   0  0
   16.7810   -2.7870    0.0000 C   0  0
   16.7810   -1.9620    0.0000 C   0  0
   17.4950   -1.5500    0.0000 C   0  0
   17.4950   -0.7250    0.0000 C   0  0
   18.2100   -0.3120    0.0000 C   0  0
   18.2100    0.5130    0.0000 C   0  0
   18.9240    0.9250    0.0000 C   0  0
   19.6390    0.5130    0.0000 C   0  0
   19.6390   -0.3120    0.0000 C   0  0
   18.9240   -0.7250    0.0000 C   0  0
   18.9240   -1.5500    0.0000 C   0  0
   18.2100   -1.9620    0.0000 C   0  0
   18.2100   -2.7870    0.0000 C   0  0
   17.4950   -3.2000    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/dm18:1(11Z))

> <Source_Id>
HMDB08293

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
14970

> <Molecular_Formula>
C46H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.645491

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.6740   -5.2380    0.0000 C   0  0
   15.9590   -4.8260    0.0000 C   0  0
   15.2450   -5.2380    0.0000 C   0  0
   17.3880   -4.8260    0.0000 O   0  0
   14.5300   -4.8260    0.0000 O   0  0
   15.9590   -4.0010    0.0000 O   0  0
   18.1020   -5.2380    0.0000 P   0  0
   18.5150   -4.5240    0.0000 O   0  0
   17.6900   -5.9530    0.0000 O   0  5
   18.8170   -5.6510    0.0000 O   0  0
   19.5310   -5.2380    0.0000 C   0  0
   20.2460   -5.6510    0.0000 C   0  0
   20.9600   -5.2380    0.0000 N   0  3
   21.3730   -5.9530    0.0000 C   0  0
   21.6750   -4.8260    0.0000 C   0  0
   20.5480   -4.5240    0.0000 C   0  0
    0.2410   -4.8260    0.0000 C   0  0
    0.9550   -5.2380    0.0000 C   0  0
    1.6700   -4.8260    0.0000 C   0  0
    2.3840   -5.2380    0.0000 C   0  0
    3.0990   -4.8260    0.0000 C   0  0
    3.8130   -5.2380    0.0000 C   0  0
    4.5280   -4.8260    0.0000 C   0  0
    5.2420   -5.2380    0.0000 C   0  0
    5.9560   -4.8260    0.0000 C   0  0
    6.6710   -5.2380    0.0000 C   0  0
    7.3850   -4.8260    0.0000 C   0  0
    8.1000   -5.2380    0.0000 C   0  0
    8.8140   -4.8260    0.0000 C   0  0
    9.5290   -5.2380    0.0000 C   0  0
   10.2430   -4.8260    0.0000 C   0  0
   10.9580   -5.2380    0.0000 C   0  0
   11.6720   -4.8260    0.0000 C   0  0
   12.3870   -5.2380    0.0000 C   0  0
   13.1010   -4.8260    0.0000 C   0  0
   13.8160   -5.2380    0.0000 C   0  0
   13.8160   -6.0630    0.0000 O   0  0
   15.2450   -3.5880    0.0000 C   0  0
   15.2450   -2.7630    0.0000 C   0  0
   15.9590   -2.3510    0.0000 C   0  0
   15.9590   -1.5260    0.0000 C   0  0
   16.6740   -1.1130    0.0000 C   0  0
   16.6740   -0.2880    0.0000 C   0  0
   17.3880    0.1240    0.0000 C   0  0
   17.3880    0.9490    0.0000 C   0  0
   18.1020    1.3620    0.0000 C   0  0
   18.8170    0.9490    0.0000 C   0  0
   18.8170    0.1240    0.0000 C   0  0
   18.1020   -0.2880    0.0000 C   0  0
   18.1020   -1.1130    0.0000 C   0  0
   17.3880   -1.5260    0.0000 C   0  0
   17.3880   -2.3510    0.0000 C   0  0
   16.6740   -2.7630    0.0000 C   0  0
   16.6740   -3.5880    0.0000 C   0  0
   17.3880   -4.0010    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:0/dm18:1(9Z))

> <Source_Id>
HMDB08294

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
14971

> <Molecular_Formula>
C46H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.645491

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   28.6750   -9.5520    0.0000 C   0  0
   28.6750  -10.3770    0.0000 C   0  0  1  0  0  0
   27.9600  -10.7900    0.0000 C   0  0
   29.3890   -9.1400    0.0000 O   0  0
   27.2460  -10.3770    0.0000 O   0  0
   29.3890  -10.7900    0.0000 O   0  0
   29.3890   -8.3140    0.0000 P   0  0
   28.5640   -8.3140    0.0000 O   0  0
   30.2140   -8.3140    0.0000 O   0  5
   29.3890   -7.4900    0.0000 O   0  0
   30.1040   -7.0770    0.0000 C   0  0
   30.1040   -6.2520    0.0000 C   0  0
   30.8180   -5.8400    0.0000 N   0  3
   31.2300   -6.5540    0.0000 C   0  0
   30.4060   -5.1250    0.0000 C   0  0
   31.5320   -5.4270    0.0000 C   0  0
   25.1020  -11.6140    0.0000 C   0  0
   24.3880  -12.0270    0.0000 C   0  0
   23.6730  -11.6140    0.0000 C   0  0
   22.9590  -12.0270    0.0000 C   0  0
   22.2440  -11.6140    0.0000 C   0  0
   21.5300  -12.0270    0.0000 C   0  0
   20.8150  -11.6140    0.0000 C   0  0
   20.1010  -12.0270    0.0000 C   0  0
   19.3860  -11.6140    0.0000 C   0  0
   19.3860  -10.7900    0.0000 C   0  0
   20.1010  -10.3770    0.0000 C   0  0
   20.8150  -10.7900    0.0000 C   0  0
   21.5300  -10.3770    0.0000 C   0  0
   22.2440  -10.7900    0.0000 C   0  0
   22.9590  -10.3770    0.0000 C   0  0
   23.6730  -10.7900    0.0000 C   0  0
   24.3880  -10.3770    0.0000 C   0  0
   25.1020  -10.7900    0.0000 C   0  0
   25.8170  -10.3770    0.0000 C   0  0
   26.5310  -10.7900    0.0000 C   0  0
   26.5310  -11.6140    0.0000 O   0  0
   39.3920  -10.7900    0.0000 C   0  0
   38.6770  -10.3770    0.0000 C   0  0
   37.9630  -10.7900    0.0000 C   0  0
   37.2480  -10.3770    0.0000 C   0  0
   36.5340  -10.7900    0.0000 C   0  0
   35.8190  -10.3770    0.0000 C   0  0
   35.1050  -10.7900    0.0000 C   0  0
   34.3900  -10.3770    0.0000 C   0  0
   33.6760  -10.7900    0.0000 C   0  0
   32.9610  -10.3770    0.0000 C   0  0
   32.2470  -10.7900    0.0000 C   0  0
   31.5320  -10.3770    0.0000 C   0  0
   30.8180  -10.7900    0.0000 C   0  0
   30.1040  -10.3770    0.0000 C   0  0
   30.1040   -9.5520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/14:0)

> <Source_Id>
HMDB08295

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14972

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.5700   -8.2110    0.0000 C   0  0
   27.5700   -7.3860    0.0000 C   0  0  1  0  0  0
   26.8560   -6.9740    0.0000 C   0  0
   26.8560   -8.6240    0.0000 O   0  0
   26.1410   -7.3860    0.0000 O   0  0
   28.2850   -6.9740    0.0000 O   0  0
   26.8560   -9.4480    0.0000 P   0  0
   27.6810   -9.4480    0.0000 O   0  0
   26.0310   -9.4480    0.0000 O   0  5
   26.8560  -10.2740    0.0000 O   0  0
   26.1410  -10.6860    0.0000 C   0  0
   26.1410  -11.5110    0.0000 C   0  0
   25.4270  -11.9240    0.0000 N   0  3
   25.0140  -11.2090    0.0000 C   0  0
   25.8390  -12.6380    0.0000 C   0  0
   24.7120  -12.3360    0.0000 C   0  0
   20.4260  -12.3360    0.0000 C   0  0
   19.7110  -11.9240    0.0000 C   0  0
   19.7110  -11.0980    0.0000 C   0  0
   18.9970  -10.6860    0.0000 C   0  0
   18.9970   -9.8610    0.0000 C   0  0
   18.2820   -9.4480    0.0000 C   0  0
   18.2820   -8.6240    0.0000 C   0  0
   17.5680   -8.2110    0.0000 C   0  0
   17.5680   -7.3860    0.0000 C   0  0
   18.2820   -6.9740    0.0000 C   0  0
   18.9970   -7.3860    0.0000 C   0  0
   19.7110   -6.9740    0.0000 C   0  0
   20.4260   -7.3860    0.0000 C   0  0
   21.1400   -6.9740    0.0000 C   0  0
   21.8540   -7.3860    0.0000 C   0  0
   22.5690   -6.9740    0.0000 C   0  0
   23.2830   -7.3860    0.0000 C   0  0
   23.9980   -6.9740    0.0000 C   0  0
   24.7120   -7.3860    0.0000 C   0  0
   25.4270   -6.9740    0.0000 C   0  0
   25.4270   -6.1480    0.0000 O   0  0
   34.0000   -4.4980    0.0000 C   0  0
   34.7150   -4.9110    0.0000 C   0  0
   34.7150   -5.7360    0.0000 C   0  0
   35.4290   -6.1480    0.0000 C   0  0
   35.4290   -6.9740    0.0000 C   0  0
   34.7150   -7.3860    0.0000 C   0  0
   34.0000   -6.9740    0.0000 C   0  0
   33.2860   -7.3860    0.0000 C   0  0
   32.5720   -6.9740    0.0000 C   0  0
   31.8570   -7.3860    0.0000 C   0  0
   31.1430   -6.9740    0.0000 C   0  0
   30.4280   -7.3860    0.0000 C   0  0
   29.7140   -6.9740    0.0000 C   0  0
   28.9990   -7.3860    0.0000 C   0  0
   28.9990   -8.2110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/14:1(9Z))

> <Source_Id>
HMDB08296

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
14973

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.1830   -9.8930    0.0000 C   0  0
   28.1830   -9.0680    0.0000 C   0  0  1  0  0  0
   27.4680   -8.6550    0.0000 C   0  0
   27.4680  -10.3050    0.0000 O   0  0
   26.7540   -9.0680    0.0000 O   0  0
   28.8970   -8.6550    0.0000 O   0  0
   27.4680  -11.1300    0.0000 P   0  0
   28.2930  -11.1300    0.0000 O   0  0
   26.6430  -11.1300    0.0000 O   0  5
   27.4680  -11.9550    0.0000 O   0  0
   26.7540  -12.3680    0.0000 C   0  0
   26.7540  -13.1930    0.0000 C   0  0
   26.0390  -13.6050    0.0000 N   0  3
   25.6270  -12.8910    0.0000 C   0  0
   26.4520  -14.3200    0.0000 C   0  0
   25.3250  -14.0180    0.0000 C   0  0
   21.0380  -14.0180    0.0000 C   0  0
   20.3240  -13.6050    0.0000 C   0  0
   20.3240  -12.7800    0.0000 C   0  0
   19.6090  -12.3680    0.0000 C   0  0
   19.6090  -11.5430    0.0000 C   0  0
   18.8950  -11.1300    0.0000 C   0  0
   18.8950  -10.3050    0.0000 C   0  0
   18.1800   -9.8930    0.0000 C   0  0
   18.1800   -9.0680    0.0000 C   0  0
   18.8950   -8.6550    0.0000 C   0  0
   19.6090   -9.0680    0.0000 C   0  0
   20.3240   -8.6550    0.0000 C   0  0
   21.0380   -9.0680    0.0000 C   0  0
   21.7530   -8.6550    0.0000 C   0  0
   22.4670   -9.0680    0.0000 C   0  0
   23.1820   -8.6550    0.0000 C   0  0
   23.8960   -9.0680    0.0000 C   0  0
   24.6100   -8.6550    0.0000 C   0  0
   25.3250   -9.0680    0.0000 C   0  0
   26.0390   -8.6550    0.0000 C   0  0
   26.0390   -7.8300    0.0000 O   0  0
   39.6140   -9.0680    0.0000 C   0  0
   38.9000   -8.6550    0.0000 C   0  0
   38.1860   -9.0680    0.0000 C   0  0
   37.4710   -8.6550    0.0000 C   0  0
   36.7560   -9.0680    0.0000 C   0  0
   36.0420   -8.6550    0.0000 C   0  0
   35.3280   -9.0680    0.0000 C   0  0
   34.6130   -8.6550    0.0000 C   0  0
   33.8990   -9.0680    0.0000 C   0  0
   33.1840   -8.6550    0.0000 C   0  0
   32.4700   -9.0680    0.0000 C   0  0
   31.7550   -8.6550    0.0000 C   0  0
   31.0410   -9.0680    0.0000 C   0  0
   30.3260   -8.6550    0.0000 C   0  0
   29.6120   -9.0680    0.0000 C   0  0
   29.6120   -9.8930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/15:0)

> <Source_Id>
HMDB08297

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14974

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   29.2230  -13.6540    0.0000 C   0  0
   29.2230  -14.4790    0.0000 C   0  0  1  0  0  0
   28.5080  -14.8920    0.0000 C   0  0
   29.9370  -13.2420    0.0000 O   0  0
   27.7940  -14.4790    0.0000 O   0  0
   29.9370  -14.8920    0.0000 O   0  0
   29.9370  -12.4160    0.0000 P   0  0
   29.1120  -12.4160    0.0000 O   0  0
   30.7620  -12.4160    0.0000 O   0  5
   29.9370  -11.5920    0.0000 O   0  0
   30.6520  -11.1790    0.0000 C   0  0
   30.6520  -10.3540    0.0000 C   0  0
   31.3660   -9.9420    0.0000 N   0  3
   31.7790  -10.6560    0.0000 C   0  0
   30.9540   -9.2270    0.0000 C   0  0
   32.0810   -9.5290    0.0000 C   0  0
   25.6500  -15.7160    0.0000 C   0  0
   24.9360  -16.1290    0.0000 C   0  0
   24.2220  -15.7160    0.0000 C   0  0
   23.5070  -16.1290    0.0000 C   0  0
   22.7930  -15.7160    0.0000 C   0  0
   22.0780  -16.1290    0.0000 C   0  0
   21.3640  -15.7160    0.0000 C   0  0
   20.6490  -16.1290    0.0000 C   0  0
   19.9350  -15.7160    0.0000 C   0  0
   19.9350  -14.8920    0.0000 C   0  0
   20.6490  -14.4790    0.0000 C   0  0
   21.3640  -14.8920    0.0000 C   0  0
   22.0780  -14.4790    0.0000 C   0  0
   22.7930  -14.8920    0.0000 C   0  0
   23.5070  -14.4790    0.0000 C   0  0
   24.2220  -14.8920    0.0000 C   0  0
   24.9360  -14.4790    0.0000 C   0  0
   25.6500  -14.8920    0.0000 C   0  0
   26.3650  -14.4790    0.0000 C   0  0
   27.0790  -14.8920    0.0000 C   0  0
   27.0790  -15.7160    0.0000 O   0  0
   41.3690  -14.8920    0.0000 C   0  0
   40.6540  -14.4790    0.0000 C   0  0
   39.9400  -14.8920    0.0000 C   0  0
   39.2250  -14.4790    0.0000 C   0  0
   38.5110  -14.8920    0.0000 C   0  0
   37.7960  -14.4790    0.0000 C   0  0
   37.0820  -14.8920    0.0000 C   0  0
   36.3680  -14.4790    0.0000 C   0  0
   35.6530  -14.8920    0.0000 C   0  0
   34.9390  -14.4790    0.0000 C   0  0
   34.2240  -14.8920    0.0000 C   0  0
   33.5100  -14.4790    0.0000 C   0  0
   32.7950  -14.8920    0.0000 C   0  0
   32.0810  -14.4790    0.0000 C   0  0
   31.3660  -14.8920    0.0000 C   0  0
   30.6520  -14.4790    0.0000 C   0  0
   30.6520  -13.6540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/16:0)

> <Source_Id>
HMDB08298

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14975

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   27.3420   -8.9370    0.0000 C   0  0
   27.3420   -8.1120    0.0000 C   0  0  1  0  0  0
   26.6270   -7.7000    0.0000 C   0  0
   26.6270   -9.3500    0.0000 O   0  0
   25.9130   -8.1120    0.0000 O   0  0
   28.0560   -7.7000    0.0000 O   0  0
   26.6270  -10.1750    0.0000 P   0  0
   27.4520  -10.1750    0.0000 O   0  0
   25.8020  -10.1750    0.0000 O   0  5
   26.6270  -11.0000    0.0000 O   0  0
   25.9130  -11.4120    0.0000 C   0  0
   25.9130  -12.2370    0.0000 C   0  0
   25.1980  -12.6500    0.0000 N   0  3
   24.7860  -11.9350    0.0000 C   0  0
   25.6110  -13.3640    0.0000 C   0  0
   24.4840  -13.0620    0.0000 C   0  0
   20.1970  -13.0620    0.0000 C   0  0
   19.4820  -12.6500    0.0000 C   0  0
   19.4820  -11.8250    0.0000 C   0  0
   18.7680  -11.4120    0.0000 C   0  0
   18.7680  -10.5870    0.0000 C   0  0
   18.0530  -10.1750    0.0000 C   0  0
   18.0530   -9.3500    0.0000 C   0  0
   17.3390   -8.9370    0.0000 C   0  0
   17.3390   -8.1120    0.0000 C   0  0
   18.0530   -7.7000    0.0000 C   0  0
   18.7680   -8.1120    0.0000 C   0  0
   19.4820   -7.7000    0.0000 C   0  0
   20.1970   -8.1120    0.0000 C   0  0
   20.9110   -7.7000    0.0000 C   0  0
   21.6260   -8.1120    0.0000 C   0  0
   22.3400   -7.7000    0.0000 C   0  0
   23.0550   -8.1120    0.0000 C   0  0
   23.7690   -7.7000    0.0000 C   0  0
   24.4840   -8.1120    0.0000 C   0  0
   25.1980   -7.7000    0.0000 C   0  0
   25.1980   -6.8750    0.0000 O   0  0
   33.0570   -3.9870    0.0000 C   0  0
   33.7720   -4.4000    0.0000 C   0  0
   33.7720   -5.2250    0.0000 C   0  0
   34.4860   -5.6370    0.0000 C   0  0
   34.4860   -6.4620    0.0000 C   0  0
   35.2010   -6.8750    0.0000 C   0  0
   35.2010   -7.7000    0.0000 C   0  0
   34.4860   -8.1120    0.0000 C   0  0
   33.7720   -7.7000    0.0000 C   0  0
   33.0570   -8.1120    0.0000 C   0  0
   32.3430   -7.7000    0.0000 C   0  0
   31.6280   -8.1120    0.0000 C   0  0
   30.9140   -7.7000    0.0000 C   0  0
   30.1990   -8.1120    0.0000 C   0  0
   29.4850   -7.7000    0.0000 C   0  0
   28.7700   -8.1120    0.0000 C   0  0
   28.7700   -8.9370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB08299

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
14976

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.2070  -14.1460    0.0000 C   0  0
   29.2070  -14.9710    0.0000 C   0  0  1  0  0  0
   28.4930  -15.3840    0.0000 C   0  0
   29.9220  -13.7340    0.0000 O   0  0
   27.7780  -14.9710    0.0000 O   0  0
   29.9220  -15.3840    0.0000 O   0  0
   29.9220  -12.9090    0.0000 P   0  0
   29.0970  -12.9090    0.0000 O   0  0
   30.7470  -12.9090    0.0000 O   0  5
   29.9220  -12.0840    0.0000 O   0  0
   30.6360  -11.6710    0.0000 C   0  0
   30.6360  -10.8460    0.0000 C   0  0
   31.3510  -10.4340    0.0000 N   0  3
   31.7630  -11.1480    0.0000 C   0  0
   30.9380   -9.7190    0.0000 C   0  0
   32.0650  -10.0210    0.0000 C   0  0
   25.6350  -16.2090    0.0000 C   0  0
   24.9200  -16.6210    0.0000 C   0  0
   24.2060  -16.2090    0.0000 C   0  0
   23.4920  -16.6210    0.0000 C   0  0
   22.7770  -16.2090    0.0000 C   0  0
   22.0630  -16.6210    0.0000 C   0  0
   21.3480  -16.2090    0.0000 C   0  0
   20.6340  -16.6210    0.0000 C   0  0
   19.9190  -16.2090    0.0000 C   0  0
   19.9190  -15.3840    0.0000 C   0  0
   20.6340  -14.9710    0.0000 C   0  0
   21.3480  -15.3840    0.0000 C   0  0
   22.0630  -14.9710    0.0000 C   0  0
   22.7770  -15.3840    0.0000 C   0  0
   23.4920  -14.9710    0.0000 C   0  0
   24.2060  -15.3840    0.0000 C   0  0
   24.9200  -14.9710    0.0000 C   0  0
   25.6350  -15.3840    0.0000 C   0  0
   26.3500  -14.9710    0.0000 C   0  0
   27.0640  -15.3840    0.0000 C   0  0
   27.0640  -16.2090    0.0000 O   0  0
   42.7820  -15.3840    0.0000 C   0  0
   42.0680  -14.9710    0.0000 C   0  0
   41.3530  -15.3840    0.0000 C   0  0
   40.6390  -14.9710    0.0000 C   0  0
   39.9240  -15.3840    0.0000 C   0  0
   39.2100  -14.9710    0.0000 C   0  0
   38.4960  -15.3840    0.0000 C   0  0
   37.7810  -14.9710    0.0000 C   0  0
   37.0660  -15.3840    0.0000 C   0  0
   36.3520  -14.9710    0.0000 C   0  0
   35.6380  -15.3840    0.0000 C   0  0
   34.9230  -14.9710    0.0000 C   0  0
   34.2090  -15.3840    0.0000 C   0  0
   33.4940  -14.9710    0.0000 C   0  0
   32.7800  -15.3840    0.0000 C   0  0
   32.0650  -14.9710    0.0000 C   0  0
   31.3510  -15.3840    0.0000 C   0  0
   30.6360  -14.9710    0.0000 C   0  0
   30.6360  -14.1460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:0)

> <Source_Id>
HMDB08300

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14977

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.1600  -10.5180    0.0000 C   0  0
   28.1600   -9.6930    0.0000 C   0  0  1  0  0  0
   27.4460   -9.2800    0.0000 C   0  0
   27.4460  -10.9300    0.0000 O   0  0
   26.7310   -9.6930    0.0000 O   0  0
   28.8740   -9.2800    0.0000 O   0  0
   27.4460  -11.7550    0.0000 P   0  0
   28.2700  -11.7550    0.0000 O   0  0
   26.6200  -11.7550    0.0000 O   0  5
   27.4460  -12.5800    0.0000 O   0  0
   26.7310  -12.9930    0.0000 C   0  0
   26.7310  -13.8180    0.0000 C   0  0
   26.0160  -14.2300    0.0000 N   0  3
   25.6040  -13.5160    0.0000 C   0  0
   26.4290  -14.9450    0.0000 C   0  0
   25.3020  -14.6430    0.0000 C   0  0
   21.0150  -14.6430    0.0000 C   0  0
   20.3010  -14.2300    0.0000 C   0  0
   20.3010  -13.4050    0.0000 C   0  0
   19.5860  -12.9930    0.0000 C   0  0
   19.5860  -12.1680    0.0000 C   0  0
   18.8720  -11.7550    0.0000 C   0  0
   18.8720  -10.9300    0.0000 C   0  0
   18.1570  -10.5180    0.0000 C   0  0
   18.1570   -9.6930    0.0000 C   0  0
   18.8720   -9.2800    0.0000 C   0  0
   19.5860   -9.6930    0.0000 C   0  0
   20.3010   -9.2800    0.0000 C   0  0
   21.0150   -9.6930    0.0000 C   0  0
   21.7300   -9.2800    0.0000 C   0  0
   22.4440   -9.6930    0.0000 C   0  0
   23.1590   -9.2800    0.0000 C   0  0
   23.8730   -9.6930    0.0000 C   0  0
   24.5880   -9.2800    0.0000 C   0  0
   25.3020   -9.6930    0.0000 C   0  0
   26.0160   -9.2800    0.0000 C   0  0
   26.0160   -8.4550    0.0000 O   0  0
   35.3050   -5.5680    0.0000 C   0  0
   36.0190   -5.9800    0.0000 C   0  0
   36.0190   -6.8050    0.0000 C   0  0
   36.7340   -7.2180    0.0000 C   0  0
   36.7340   -8.0430    0.0000 C   0  0
   37.4480   -8.4550    0.0000 C   0  0
   37.4480   -9.2800    0.0000 C   0  0
   36.7340   -9.6930    0.0000 C   0  0
   36.0190   -9.2800    0.0000 C   0  0
   35.3050   -9.6930    0.0000 C   0  0
   34.5900   -9.2800    0.0000 C   0  0
   33.8760   -9.6930    0.0000 C   0  0
   33.1610   -9.2800    0.0000 C   0  0
   32.4470   -9.6930    0.0000 C   0  0
   31.7320   -9.2800    0.0000 C   0  0
   31.0180   -9.6930    0.0000 C   0  0
   30.3030   -9.2800    0.0000 C   0  0
   29.5890   -9.6930    0.0000 C   0  0
   29.5890  -10.5180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB08301

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
14978

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.3460   -8.1140    0.0000 C   0  0
   27.3460   -7.2890    0.0000 C   0  0  1  0  0  0
   26.6320   -6.8770    0.0000 C   0  0
   26.6320   -8.5270    0.0000 O   0  0
   25.9180   -7.2890    0.0000 O   0  0
   28.0610   -6.8770    0.0000 O   0  0
   26.6320   -9.3520    0.0000 P   0  0
   27.4570   -9.3520    0.0000 O   0  0
   25.8070   -9.3520    0.0000 O   0  5
   26.6320  -10.1770    0.0000 O   0  0
   25.9180  -10.5890    0.0000 C   0  0
   25.9180  -11.4140    0.0000 C   0  0
   25.2030  -11.8270    0.0000 N   0  3
   24.7910  -11.1120    0.0000 C   0  0
   25.6160  -12.5410    0.0000 C   0  0
   24.4890  -12.2390    0.0000 C   0  0
   20.2020  -12.2390    0.0000 C   0  0
   19.4870  -11.8270    0.0000 C   0  0
   19.4870  -11.0020    0.0000 C   0  0
   18.7730  -10.5890    0.0000 C   0  0
   18.7730   -9.7640    0.0000 C   0  0
   18.0580   -9.3520    0.0000 C   0  0
   18.0580   -8.5270    0.0000 C   0  0
   17.3440   -8.1140    0.0000 C   0  0
   17.3440   -7.2890    0.0000 C   0  0
   18.0580   -6.8770    0.0000 C   0  0
   18.7730   -7.2890    0.0000 C   0  0
   19.4870   -6.8770    0.0000 C   0  0
   20.2020   -7.2890    0.0000 C   0  0
   20.9160   -6.8770    0.0000 C   0  0
   21.6310   -7.2890    0.0000 C   0  0
   22.3450   -6.8770    0.0000 C   0  0
   23.0600   -7.2890    0.0000 C   0  0
   23.7740   -6.8770    0.0000 C   0  0
   24.4890   -7.2890    0.0000 C   0  0
   25.2030   -6.8770    0.0000 C   0  0
   25.2030   -6.0520    0.0000 O   0  0
   32.3480   -1.9270    0.0000 C   0  0
   33.0620   -2.3390    0.0000 C   0  0
   33.0620   -3.1640    0.0000 C   0  0
   33.7770   -3.5770    0.0000 C   0  0
   33.7770   -4.4020    0.0000 C   0  0
   34.4910   -4.8140    0.0000 C   0  0
   34.4910   -5.6390    0.0000 C   0  0
   35.2060   -6.0520    0.0000 C   0  0
   35.2060   -6.8770    0.0000 C   0  0
   34.4910   -7.2890    0.0000 C   0  0
   33.7770   -6.8770    0.0000 C   0  0
   33.0620   -7.2890    0.0000 C   0  0
   32.3480   -6.8770    0.0000 C   0  0
   31.6330   -7.2890    0.0000 C   0  0
   30.9190   -6.8770    0.0000 C   0  0
   30.2040   -7.2890    0.0000 C   0  0
   29.4900   -6.8770    0.0000 C   0  0
   28.7760   -7.2890    0.0000 C   0  0
   28.7760   -8.1140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB08302

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
14979

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.3970   -8.6650    0.0000 C   0  0
   27.3970   -7.8400    0.0000 C   0  0  1  0  0  0
   26.6820   -7.4270    0.0000 C   0  0
   26.6820   -9.0770    0.0000 O   0  0
   25.9680   -7.8400    0.0000 O   0  0
   28.1110   -7.4270    0.0000 O   0  0
   26.6820   -9.9020    0.0000 P   0  0
   27.5070   -9.9020    0.0000 O   0  0
   25.8570   -9.9020    0.0000 O   0  5
   26.6820  -10.7270    0.0000 O   0  0
   25.9680  -11.1400    0.0000 C   0  0
   25.9680  -11.9650    0.0000 C   0  0
   25.2530  -12.3770    0.0000 N   0  3
   24.8410  -11.6630    0.0000 C   0  0
   25.6660  -13.0920    0.0000 C   0  0
   24.5390  -12.7900    0.0000 C   0  0
   20.2520  -12.7900    0.0000 C   0  0
   19.5380  -12.3770    0.0000 C   0  0
   19.5380  -11.5520    0.0000 C   0  0
   18.8230  -11.1400    0.0000 C   0  0
   18.8230  -10.3150    0.0000 C   0  0
   18.1080   -9.9020    0.0000 C   0  0
   18.1080   -9.0770    0.0000 C   0  0
   17.3940   -8.6650    0.0000 C   0  0
   17.3940   -7.8400    0.0000 C   0  0
   18.1080   -7.4270    0.0000 C   0  0
   18.8230   -7.8400    0.0000 C   0  0
   19.5380   -7.4270    0.0000 C   0  0
   20.2520   -7.8400    0.0000 C   0  0
   20.9660   -7.4270    0.0000 C   0  0
   21.6810   -7.8400    0.0000 C   0  0
   22.3950   -7.4270    0.0000 C   0  0
   23.1100   -7.8400    0.0000 C   0  0
   23.8240   -7.4270    0.0000 C   0  0
   24.5390   -7.8400    0.0000 C   0  0
   25.2530   -7.4270    0.0000 C   0  0
   25.2530   -6.6020    0.0000 O   0  0
   32.3980   -4.9520    0.0000 C   0  0
   33.1120   -5.3650    0.0000 C   0  0
   33.8270   -4.9520    0.0000 C   0  0
   34.5410   -5.3650    0.0000 C   0  0
   35.2560   -4.9520    0.0000 C   0  0
   35.9700   -5.3650    0.0000 C   0  0
   35.9700   -6.1900    0.0000 C   0  0
   35.2560   -6.6020    0.0000 C   0  0
   35.2560   -7.4270    0.0000 C   0  0
   34.5410   -7.8400    0.0000 C   0  0
   33.8270   -7.4270    0.0000 C   0  0
   33.1120   -7.8400    0.0000 C   0  0
   32.3980   -7.4270    0.0000 C   0  0
   31.6840   -7.8400    0.0000 C   0  0
   30.9690   -7.4270    0.0000 C   0  0
   30.2540   -7.8400    0.0000 C   0  0
   29.5400   -7.4270    0.0000 C   0  0
   28.8260   -7.8400    0.0000 C   0  0
   28.8260   -8.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08303

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14980

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.9440  -11.9690    0.0000 C   0  0
   14.2290  -12.3810    0.0000 C   0  0  1  0  0  0
   13.5150  -11.9690    0.0000 C   0  0
   15.6580  -12.3810    0.0000 O   0  0
   12.8000  -12.3810    0.0000 O   0  0
   14.2290  -13.2060    0.0000 O   0  0
   16.3730  -11.9690    0.0000 P   0  0
   16.7850  -12.6830    0.0000 O   0  0
   15.9600  -11.2540    0.0000 O   0  5
   17.0870  -11.5560    0.0000 O   0  0
   17.8020  -11.9690    0.0000 C   0  0
   18.5160  -11.5560    0.0000 C   0  0
   19.2310  -11.9690    0.0000 N   0  3
   19.6430  -11.2540    0.0000 C   0  0
   19.9450  -12.3810    0.0000 C   0  0
   18.8180  -12.6830    0.0000 C   0  0
    7.0850  -17.3310    0.0000 C   0  0
    6.3700  -16.9190    0.0000 C   0  0
    6.3700  -16.0940    0.0000 C   0  0
    5.6560  -15.6810    0.0000 C   0  0
    5.6560  -14.8560    0.0000 C   0  0
    4.9410  -14.4440    0.0000 C   0  0
    4.9410  -13.6190    0.0000 C   0  0
    4.2270  -13.2060    0.0000 C   0  0
    4.2270  -12.3810    0.0000 C   0  0
    4.9410  -11.9690    0.0000 C   0  0
    5.6560  -12.3810    0.0000 C   0  0
    6.3700  -11.9690    0.0000 C   0  0
    7.0850  -12.3810    0.0000 C   0  0
    7.7990  -11.9690    0.0000 C   0  0
    8.5140  -12.3810    0.0000 C   0  0
    9.2280  -11.9690    0.0000 C   0  0
    9.9430  -12.3810    0.0000 C   0  0
   10.6570  -11.9690    0.0000 C   0  0
   11.3720  -12.3810    0.0000 C   0  0
   12.0860  -11.9690    0.0000 C   0  0
   12.0860  -11.1440    0.0000 O   0  0
   16.3730  -14.4440    0.0000 C   0  0
   17.0870  -14.8560    0.0000 C   0  0
   17.8020  -14.4440    0.0000 C   0  0
   18.5160  -14.8560    0.0000 C   0  0
   19.2310  -14.4440    0.0000 C   0  0
   19.9450  -14.8560    0.0000 C   0  0
   19.9450  -15.6810    0.0000 C   0  0
   19.2310  -16.0940    0.0000 C   0  0
   19.2310  -16.9190    0.0000 C   0  0
   18.5160  -17.3310    0.0000 C   0  0
   17.8020  -16.9190    0.0000 C   0  0
   17.0870  -17.3310    0.0000 C   0  0
   16.3730  -16.9190    0.0000 C   0  0
   16.3730  -16.0940    0.0000 C   0  0
   15.6580  -15.6810    0.0000 C   0  0
   15.6580  -14.8560    0.0000 C   0  0
   14.9440  -14.4440    0.0000 C   0  0
   14.9440  -13.6190    0.0000 C   0  0
   15.6580  -13.2060    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08304

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14981

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.2340   -9.0030    0.0000 C   0  0
   28.2340   -8.1780    0.0000 C   0  0  1  0  0  0
   27.5190   -7.7650    0.0000 C   0  0
   27.5190   -9.4150    0.0000 O   0  0
   26.8050   -8.1780    0.0000 O   0  0
   28.9480   -7.7650    0.0000 O   0  0
   27.5190  -10.2400    0.0000 P   0  0
   28.3440  -10.2400    0.0000 O   0  0
   26.6940  -10.2400    0.0000 O   0  5
   27.5190  -11.0650    0.0000 O   0  0
   26.8050  -11.4780    0.0000 C   0  0
   26.8050  -12.3030    0.0000 C   0  0
   26.0900  -12.7150    0.0000 N   0  3
   25.6780  -12.0010    0.0000 C   0  0
   26.5030  -13.4300    0.0000 C   0  0
   25.3760  -13.1280    0.0000 C   0  0
   21.0890  -13.1280    0.0000 C   0  0
   20.3740  -12.7150    0.0000 C   0  0
   20.3740  -11.8900    0.0000 C   0  0
   19.6600  -11.4780    0.0000 C   0  0
   19.6600  -10.6530    0.0000 C   0  0
   18.9460  -10.2400    0.0000 C   0  0
   18.9460   -9.4150    0.0000 C   0  0
   18.2310   -9.0030    0.0000 C   0  0
   18.2310   -8.1780    0.0000 C   0  0
   18.9460   -7.7650    0.0000 C   0  0
   19.6600   -8.1780    0.0000 C   0  0
   20.3740   -7.7650    0.0000 C   0  0
   21.0890   -8.1780    0.0000 C   0  0
   21.8030   -7.7650    0.0000 C   0  0
   22.5180   -8.1780    0.0000 C   0  0
   23.2320   -7.7650    0.0000 C   0  0
   23.9470   -8.1780    0.0000 C   0  0
   24.6610   -7.7650    0.0000 C   0  0
   25.3760   -8.1780    0.0000 C   0  0
   26.0900   -7.7650    0.0000 C   0  0
   26.0900   -6.9400    0.0000 O   0  0
   33.9490   -4.0530    0.0000 C   0  0
   34.6640   -4.4650    0.0000 C   0  0
   35.3780   -4.0530    0.0000 C   0  0
   36.0930   -4.4650    0.0000 C   0  0
   36.0930   -5.2900    0.0000 C   0  0
   36.8070   -5.7030    0.0000 C   0  0
   36.8070   -6.5280    0.0000 C   0  0
   36.0930   -6.9400    0.0000 C   0  0
   36.0930   -7.7650    0.0000 C   0  0
   35.3780   -8.1780    0.0000 C   0  0
   34.6640   -7.7650    0.0000 C   0  0
   33.9490   -8.1780    0.0000 C   0  0
   33.2350   -7.7650    0.0000 C   0  0
   32.5200   -8.1780    0.0000 C   0  0
   31.8060   -7.7650    0.0000 C   0  0
   31.0920   -8.1780    0.0000 C   0  0
   30.3770   -7.7650    0.0000 C   0  0
   29.6620   -8.1780    0.0000 C   0  0
   29.6620   -9.0030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08305

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
14982

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   13.9990  -12.8960    0.0000 C   0  0
   13.2850  -13.3080    0.0000 C   0  0  1  0  0  0
   12.5700  -12.8960    0.0000 C   0  0
   14.7140  -13.3080    0.0000 O   0  0
   11.8560  -13.3080    0.0000 O   0  0
   13.2850  -14.1340    0.0000 O   0  0
   15.4280  -12.8960    0.0000 P   0  0
   15.8410  -13.6100    0.0000 O   0  0
   15.0160  -12.1820    0.0000 O   0  5
   16.1420  -12.4840    0.0000 O   0  0
   16.8570  -12.8960    0.0000 C   0  0
   17.5720  -12.4840    0.0000 C   0  0
   18.2860  -12.8960    0.0000 N   0  3
   18.6980  -12.1820    0.0000 C   0  0
   19.0000  -13.3080    0.0000 C   0  0
   17.8740  -13.6100    0.0000 C   0  0
    6.1400  -18.2580    0.0000 C   0  0
    5.4260  -17.8460    0.0000 C   0  0
    5.4260  -17.0210    0.0000 C   0  0
    4.7110  -16.6080    0.0000 C   0  0
    4.7110  -15.7840    0.0000 C   0  0
    3.9960  -15.3710    0.0000 C   0  0
    3.9960  -14.5460    0.0000 C   0  0
    3.2820  -14.1340    0.0000 C   0  0
    3.2820  -13.3080    0.0000 C   0  0
    3.9960  -12.8960    0.0000 C   0  0
    4.7110  -13.3080    0.0000 C   0  0
    5.4260  -12.8960    0.0000 C   0  0
    6.1400  -13.3080    0.0000 C   0  0
    6.8540  -12.8960    0.0000 C   0  0
    7.5690  -13.3080    0.0000 C   0  0
    8.2830  -12.8960    0.0000 C   0  0
    8.9980  -13.3080    0.0000 C   0  0
    9.7120  -12.8960    0.0000 C   0  0
   10.4270  -13.3080    0.0000 C   0  0
   11.1410  -12.8960    0.0000 C   0  0
   11.1410  -12.0710    0.0000 O   0  0
   16.1420  -14.1340    0.0000 C   0  0
   16.8570  -14.5460    0.0000 C   0  0
   17.5720  -14.1340    0.0000 C   0  0
   18.2860  -14.5460    0.0000 C   0  0
   18.2860  -15.3710    0.0000 C   0  0
   19.0000  -15.7840    0.0000 C   0  0
   19.0000  -16.6080    0.0000 C   0  0
   18.2860  -17.0210    0.0000 C   0  0
   18.2860  -17.8460    0.0000 C   0  0
   17.5720  -18.2580    0.0000 C   0  0
   16.8570  -17.8460    0.0000 C   0  0
   16.1420  -18.2580    0.0000 C   0  0
   15.4280  -17.8460    0.0000 C   0  0
   15.4280  -17.0210    0.0000 C   0  0
   14.7140  -16.6080    0.0000 C   0  0
   14.7140  -15.7840    0.0000 C   0  0
   13.9990  -15.3710    0.0000 C   0  0
   13.9990  -14.5460    0.0000 C   0  0
   14.7140  -14.1340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08306

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14983

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.2580  -15.7560    0.0000 C   0  0
   30.2580  -16.5810    0.0000 C   0  0  1  0  0  0
   29.5430  -16.9940    0.0000 C   0  0
   30.9720  -15.3440    0.0000 O   0  0
   28.8290  -16.5810    0.0000 O   0  0
   30.9720  -16.9940    0.0000 O   0  0
   30.9720  -14.5190    0.0000 P   0  0
   30.1470  -14.5190    0.0000 O   0  0
   31.7970  -14.5190    0.0000 O   0  5
   30.9720  -13.6940    0.0000 O   0  0
   31.6870  -13.2810    0.0000 C   0  0
   31.6870  -12.4560    0.0000 C   0  0
   32.4010  -12.0440    0.0000 N   0  3
   32.8140  -12.7580    0.0000 C   0  0
   31.9890  -11.3290    0.0000 C   0  0
   33.1160  -11.6310    0.0000 C   0  0
   26.6850  -17.8190    0.0000 C   0  0
   25.9710  -18.2310    0.0000 C   0  0
   25.2560  -17.8190    0.0000 C   0  0
   24.5420  -18.2310    0.0000 C   0  0
   23.8280  -17.8190    0.0000 C   0  0
   23.1130  -18.2310    0.0000 C   0  0
   22.3990  -17.8190    0.0000 C   0  0
   21.6840  -18.2310    0.0000 C   0  0
   20.9700  -17.8190    0.0000 C   0  0
   20.9700  -16.9940    0.0000 C   0  0
   21.6840  -16.5810    0.0000 C   0  0
   22.3990  -16.9940    0.0000 C   0  0
   23.1130  -16.5810    0.0000 C   0  0
   23.8280  -16.9940    0.0000 C   0  0
   24.5420  -16.5810    0.0000 C   0  0
   25.2560  -16.9940    0.0000 C   0  0
   25.9710  -16.5810    0.0000 C   0  0
   26.6850  -16.9940    0.0000 C   0  0
   27.4000  -16.5810    0.0000 C   0  0
   28.1140  -16.9940    0.0000 C   0  0
   28.1140  -17.8190    0.0000 O   0  0
   45.2620  -16.9940    0.0000 C   0  0
   44.5470  -16.5810    0.0000 C   0  0
   43.8330  -16.9940    0.0000 C   0  0
   43.1180  -16.5810    0.0000 C   0  0
   42.4040  -16.9940    0.0000 C   0  0
   41.6890  -16.5810    0.0000 C   0  0
   40.9750  -16.9940    0.0000 C   0  0
   40.2600  -16.5810    0.0000 C   0  0
   39.5460  -16.9940    0.0000 C   0  0
   38.8310  -16.5810    0.0000 C   0  0
   38.1170  -16.9940    0.0000 C   0  0
   37.4020  -16.5810    0.0000 C   0  0
   36.6880  -16.9940    0.0000 C   0  0
   35.9740  -16.5810    0.0000 C   0  0
   35.2590  -16.9940    0.0000 C   0  0
   34.5450  -16.5810    0.0000 C   0  0
   33.8300  -16.9940    0.0000 C   0  0
   33.1160  -16.5810    0.0000 C   0  0
   32.4010  -16.9940    0.0000 C   0  0
   31.6870  -16.5810    0.0000 C   0  0
   31.6870  -15.7560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:0)

> <Source_Id>
HMDB08307

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14984

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   28.0610   -9.9160    0.0000 C   0  0
   28.0610   -9.0910    0.0000 C   0  0  1  0  0  0
   27.3460   -8.6780    0.0000 C   0  0
   27.3460  -10.3280    0.0000 O   0  0
   26.6320   -9.0910    0.0000 O   0  0
   28.7750   -8.6780    0.0000 O   0  0
   27.3460  -11.1540    0.0000 P   0  0
   28.1710  -11.1540    0.0000 O   0  0
   26.5210  -11.1540    0.0000 O   0  5
   27.3460  -11.9780    0.0000 O   0  0
   26.6320  -12.3910    0.0000 C   0  0
   26.6320  -13.2160    0.0000 C   0  0
   25.9170  -13.6280    0.0000 N   0  3
   25.5050  -12.9140    0.0000 C   0  0
   26.3300  -14.3430    0.0000 C   0  0
   25.2030  -14.0410    0.0000 C   0  0
   20.9160  -14.0410    0.0000 C   0  0
   20.2010  -13.6280    0.0000 C   0  0
   20.2010  -12.8040    0.0000 C   0  0
   19.4870  -12.3910    0.0000 C   0  0
   19.4870  -11.5660    0.0000 C   0  0
   18.7720  -11.1540    0.0000 C   0  0
   18.7720  -10.3280    0.0000 C   0  0
   18.0580   -9.9160    0.0000 C   0  0
   18.0580   -9.0910    0.0000 C   0  0
   18.7720   -8.6780    0.0000 C   0  0
   19.4870   -9.0910    0.0000 C   0  0
   20.2010   -8.6780    0.0000 C   0  0
   20.9160   -9.0910    0.0000 C   0  0
   21.6300   -8.6780    0.0000 C   0  0
   22.3450   -9.0910    0.0000 C   0  0
   23.0590   -8.6780    0.0000 C   0  0
   23.7740   -9.0910    0.0000 C   0  0
   24.4880   -8.6780    0.0000 C   0  0
   25.2030   -9.0910    0.0000 C   0  0
   25.9170   -8.6780    0.0000 C   0  0
   25.9170   -7.8540    0.0000 O   0  0
   34.4910   -3.7280    0.0000 C   0  0
   35.2050   -4.1410    0.0000 C   0  0
   35.2050   -4.9660    0.0000 C   0  0
   35.9200   -5.3780    0.0000 C   0  0
   35.9200   -6.2040    0.0000 C   0  0
   36.6340   -6.6160    0.0000 C   0  0
   36.6340   -7.4410    0.0000 C   0  0
   37.3490   -7.8540    0.0000 C   0  0
   37.3490   -8.6780    0.0000 C   0  0
   36.6340   -9.0910    0.0000 C   0  0
   35.9200   -8.6780    0.0000 C   0  0
   35.2050   -9.0910    0.0000 C   0  0
   34.4910   -8.6780    0.0000 C   0  0
   33.7760   -9.0910    0.0000 C   0  0
   33.0620   -8.6780    0.0000 C   0  0
   32.3470   -9.0910    0.0000 C   0  0
   31.6330   -8.6780    0.0000 C   0  0
   30.9180   -9.0910    0.0000 C   0  0
   30.2040   -8.6780    0.0000 C   0  0
   29.4900   -9.0910    0.0000 C   0  0
   29.4900   -9.9160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:1(11Z))
LMGP01011038

> <Source_Id>
HMDB08308
LMGP01011038

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
14985

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.7170   -9.1120    0.0000 C   0  0
   27.7170   -8.2870    0.0000 C   0  0  1  0  0  0
   27.0020   -7.8740    0.0000 C   0  0
   27.0020   -9.5240    0.0000 O   0  0
   26.2880   -8.2870    0.0000 O   0  0
   28.4310   -7.8740    0.0000 O   0  0
   27.0020  -10.3490    0.0000 P   0  0
   27.8270  -10.3490    0.0000 O   0  0
   26.1770  -10.3490    0.0000 O   0  5
   27.0020  -11.1740    0.0000 O   0  0
   26.2880  -11.5870    0.0000 C   0  0
   26.2880  -12.4120    0.0000 C   0  0
   25.5740  -12.8240    0.0000 N   0  3
   25.1610  -12.1100    0.0000 C   0  0
   25.9860  -13.5390    0.0000 C   0  0
   24.8590  -13.2370    0.0000 C   0  0
   20.5720  -13.2370    0.0000 C   0  0
   19.8580  -12.8240    0.0000 C   0  0
   19.8580  -11.9990    0.0000 C   0  0
   19.1430  -11.5870    0.0000 C   0  0
   19.1430  -10.7620    0.0000 C   0  0
   18.4290  -10.3490    0.0000 C   0  0
   18.4290   -9.5240    0.0000 C   0  0
   17.7140   -9.1120    0.0000 C   0  0
   17.7140   -8.2870    0.0000 C   0  0
   18.4290   -7.8740    0.0000 C   0  0
   19.1430   -8.2870    0.0000 C   0  0
   19.8580   -7.8740    0.0000 C   0  0
   20.5720   -8.2870    0.0000 C   0  0
   21.2870   -7.8740    0.0000 C   0  0
   22.0010   -8.2870    0.0000 C   0  0
   22.7160   -7.8740    0.0000 C   0  0
   23.4300   -8.2870    0.0000 C   0  0
   24.1440   -7.8740    0.0000 C   0  0
   24.8590   -8.2870    0.0000 C   0  0
   25.5740   -7.8740    0.0000 C   0  0
   25.5740   -7.0490    0.0000 O   0  0
   34.1470   -5.3990    0.0000 C   0  0
   34.8620   -5.8120    0.0000 C   0  0
   35.5760   -5.3990    0.0000 C   0  0
   36.2900   -5.8120    0.0000 C   0  0
   37.0050   -5.3990    0.0000 C   0  0
   37.7200   -5.8120    0.0000 C   0  0
   37.7200   -6.6370    0.0000 C   0  0
   37.0050   -7.0490    0.0000 C   0  0
   37.0050   -7.8740    0.0000 C   0  0
   36.2900   -8.2870    0.0000 C   0  0
   35.5760   -7.8740    0.0000 C   0  0
   34.8620   -8.2870    0.0000 C   0  0
   34.1470   -7.8740    0.0000 C   0  0
   33.4330   -8.2870    0.0000 C   0  0
   32.7180   -7.8740    0.0000 C   0  0
   32.0040   -8.2870    0.0000 C   0  0
   31.2890   -7.8740    0.0000 C   0  0
   30.5750   -8.2870    0.0000 C   0  0
   29.8600   -7.8740    0.0000 C   0  0
   29.1460   -8.2870    0.0000 C   0  0
   29.1460   -9.1120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08309

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14986

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   14.4080  -12.1380    0.0000 C   0  0
   13.6940  -12.5510    0.0000 C   0  0  1  0  0  0
   12.9800  -12.1380    0.0000 C   0  0
   15.1230  -12.5510    0.0000 O   0  0
   12.2650  -12.5510    0.0000 O   0  0
   13.6940  -13.3760    0.0000 O   0  0
   15.8380  -12.1380    0.0000 P   0  0
   16.2500  -12.8530    0.0000 O   0  0
   15.4250  -11.4240    0.0000 O   0  5
   16.5520  -11.7260    0.0000 O   0  0
   17.2660  -12.1380    0.0000 C   0  0
   17.9810  -11.7260    0.0000 C   0  0
   18.6950  -12.1380    0.0000 N   0  3
   19.1080  -11.4240    0.0000 C   0  0
   19.4100  -12.5510    0.0000 C   0  0
   18.2830  -12.8530    0.0000 C   0  0
    6.5490  -17.5010    0.0000 C   0  0
    5.8350  -17.0880    0.0000 C   0  0
    5.8350  -16.2630    0.0000 C   0  0
    5.1200  -15.8510    0.0000 C   0  0
    5.1200  -15.0260    0.0000 C   0  0
    4.4060  -14.6130    0.0000 C   0  0
    4.4060  -13.7880    0.0000 C   0  0
    3.6920  -13.3760    0.0000 C   0  0
    3.6920  -12.5510    0.0000 C   0  0
    4.4060  -12.1380    0.0000 C   0  0
    5.1200  -12.5510    0.0000 C   0  0
    5.8350  -12.1380    0.0000 C   0  0
    6.5490  -12.5510    0.0000 C   0  0
    7.2640  -12.1380    0.0000 C   0  0
    7.9780  -12.5510    0.0000 C   0  0
    8.6930  -12.1380    0.0000 C   0  0
    9.4070  -12.5510    0.0000 C   0  0
   10.1220  -12.1380    0.0000 C   0  0
   10.8360  -12.5510    0.0000 C   0  0
   11.5510  -12.1380    0.0000 C   0  0
   11.5510  -11.3130    0.0000 O   0  0
   20.1240  -17.0880    0.0000 C   0  0
   19.4100  -17.5010    0.0000 C   0  0
   18.6950  -17.0880    0.0000 C   0  0
   17.9810  -17.5010    0.0000 C   0  0
   17.2660  -17.0880    0.0000 C   0  0
   16.5520  -17.5010    0.0000 C   0  0
   15.8380  -17.0880    0.0000 C   0  0
   15.1230  -17.5010    0.0000 C   0  0
   15.1230  -18.3260    0.0000 C   0  0
   14.4080  -18.7380    0.0000 C   0  0
   13.6940  -18.3260    0.0000 C   0  0
   12.9800  -18.7380    0.0000 C   0  0
   12.2650  -18.3260    0.0000 C   0  0
   12.2650  -17.5010    0.0000 C   0  0
   11.5510  -17.0880    0.0000 C   0  0
   11.5510  -16.2630    0.0000 C   0  0
   12.2650  -15.8510    0.0000 C   0  0
   12.2650  -15.0260    0.0000 C   0  0
   12.9800  -14.6130    0.0000 C   0  0
   12.9800  -13.7880    0.0000 C   0  0
   12.2650  -13.3760    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08310

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
14987

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.3000  -12.2750    0.0000 C   0  0
   29.3000  -13.1000    0.0000 C   0  0  1  0  0  0
   28.5860  -13.5120    0.0000 C   0  0
   30.0150  -11.8620    0.0000 O   0  0
   27.8710  -13.1000    0.0000 O   0  0
   30.0150  -13.5120    0.0000 O   0  0
   30.0150  -11.0370    0.0000 P   0  0
   29.1900  -11.0370    0.0000 O   0  0
   30.8400  -11.0370    0.0000 O   0  5
   30.0150  -10.2120    0.0000 O   0  0
   30.7290   -9.8000    0.0000 C   0  0
   30.7290   -8.9750    0.0000 C   0  0
   31.4440   -8.5620    0.0000 N   0  3
   31.8560   -9.2770    0.0000 C   0  0
   31.0310   -7.8480    0.0000 C   0  0
   32.1580   -8.1500    0.0000 C   0  0
   25.7280  -14.3370    0.0000 C   0  0
   25.0130  -14.7500    0.0000 C   0  0
   24.2990  -14.3370    0.0000 C   0  0
   23.5840  -14.7500    0.0000 C   0  0
   22.8700  -14.3370    0.0000 C   0  0
   22.1560  -14.7500    0.0000 C   0  0
   21.4410  -14.3370    0.0000 C   0  0
   20.7260  -14.7500    0.0000 C   0  0
   20.0120  -14.3370    0.0000 C   0  0
   20.0120  -13.5120    0.0000 C   0  0
   20.7260  -13.1000    0.0000 C   0  0
   21.4410  -13.5120    0.0000 C   0  0
   22.1560  -13.1000    0.0000 C   0  0
   22.8700  -13.5120    0.0000 C   0  0
   23.5840  -13.1000    0.0000 C   0  0
   24.2990  -13.5120    0.0000 C   0  0
   25.0130  -13.1000    0.0000 C   0  0
   25.7280  -13.5120    0.0000 C   0  0
   26.4420  -13.1000    0.0000 C   0  0
   27.1570  -13.5120    0.0000 C   0  0
   27.1570  -14.3370    0.0000 O   0  0
   33.5870  -12.2750    0.0000 C   0  0
   34.3020  -11.8620    0.0000 C   0  0
   34.3020  -11.0370    0.0000 C   0  0
   35.0160  -10.6250    0.0000 C   0  0
   35.0160   -9.8000    0.0000 C   0  0
   35.7300   -9.3870    0.0000 C   0  0
   36.4450   -9.8000    0.0000 C   0  0
   36.4450  -10.6250    0.0000 C   0  0
   37.1590  -11.0370    0.0000 C   0  0
   37.1590  -11.8620    0.0000 C   0  0
   36.4450  -12.2750    0.0000 C   0  0
   36.4450  -13.1000    0.0000 C   0  0
   35.7300  -13.5120    0.0000 C   0  0
   35.0160  -13.1000    0.0000 C   0  0
   34.3020  -13.5120    0.0000 C   0  0
   33.5870  -13.1000    0.0000 C   0  0
   32.8720  -13.5120    0.0000 C   0  0
   32.1580  -13.1000    0.0000 C   0  0
   31.4440  -13.5120    0.0000 C   0  0
   30.7290  -13.1000    0.0000 C   0  0
   30.7290  -12.2750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08311

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14988

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.3900  -10.8760    0.0000 C   0  0
   14.6760  -11.2890    0.0000 C   0  0  1  0  0  0
   13.9610  -10.8760    0.0000 C   0  0
   16.1050  -11.2890    0.0000 O   0  0
   13.2470  -11.2890    0.0000 O   0  0
   14.6760  -12.1140    0.0000 O   0  0
   16.8190  -10.8760    0.0000 P   0  0
   17.2320  -11.5900    0.0000 O   0  0
   16.4070  -10.1620    0.0000 O   0  5
   17.5340  -10.4640    0.0000 O   0  0
   18.2480  -10.8760    0.0000 C   0  0
   18.9630  -10.4640    0.0000 C   0  0
   19.6770  -10.8760    0.0000 N   0  3
   20.0900  -10.1620    0.0000 C   0  0
   20.3920  -11.2890    0.0000 C   0  0
   19.2650  -11.5900    0.0000 C   0  0
    7.5310  -16.2390    0.0000 C   0  0
    6.8170  -15.8260    0.0000 C   0  0
    6.8170  -15.0010    0.0000 C   0  0
    6.1020  -14.5890    0.0000 C   0  0
    6.1020  -13.7640    0.0000 C   0  0
    5.3880  -13.3510    0.0000 C   0  0
    5.3880  -12.5260    0.0000 C   0  0
    4.6730  -12.1140    0.0000 C   0  0
    4.6730  -11.2890    0.0000 C   0  0
    5.3880  -10.8760    0.0000 C   0  0
    6.1020  -11.2890    0.0000 C   0  0
    6.8170  -10.8760    0.0000 C   0  0
    7.5310  -11.2890    0.0000 C   0  0
    8.2460  -10.8760    0.0000 C   0  0
    8.9600  -11.2890    0.0000 C   0  0
    9.6740  -10.8760    0.0000 C   0  0
   10.3890  -11.2890    0.0000 C   0  0
   11.1040  -10.8760    0.0000 C   0  0
   11.8180  -11.2890    0.0000 C   0  0
   12.5320  -10.8760    0.0000 C   0  0
   12.5320  -10.0510    0.0000 O   0  0
   13.9610  -15.8260    0.0000 C   0  0
   13.9610  -15.0010    0.0000 C   0  0
   14.6760  -14.5890    0.0000 C   0  0
   15.3900  -15.0010    0.0000 C   0  0
   16.1050  -14.5890    0.0000 C   0  0
   16.8190  -15.0010    0.0000 C   0  0
   16.8190  -15.8260    0.0000 C   0  0
   16.1050  -16.2390    0.0000 C   0  0
   16.1050  -17.0640    0.0000 C   0  0
   15.3900  -17.4760    0.0000 C   0  0
   14.6760  -17.0640    0.0000 C   0  0
   13.9610  -17.4760    0.0000 C   0  0
   13.2470  -17.0640    0.0000 C   0  0
   13.2470  -16.2390    0.0000 C   0  0
   12.5320  -15.8260    0.0000 C   0  0
   12.5320  -15.0010    0.0000 C   0  0
   13.2470  -14.5890    0.0000 C   0  0
   13.2470  -13.7640    0.0000 C   0  0
   13.9610  -13.3510    0.0000 C   0  0
   13.9610  -12.5260    0.0000 C   0  0
   13.2470  -12.1140    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08312

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14989

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.4280  -13.9200    0.0000 C   0  0
   29.4280  -14.7450    0.0000 C   0  0  1  0  0  0
   28.7140  -15.1570    0.0000 C   0  0
   30.1430  -13.5070    0.0000 O   0  0
   27.9990  -14.7450    0.0000 O   0  0
   30.1430  -15.1570    0.0000 O   0  0
   30.1430  -12.6820    0.0000 P   0  0
   29.3180  -12.6820    0.0000 O   0  0
   30.9680  -12.6820    0.0000 O   0  5
   30.1430  -11.8570    0.0000 O   0  0
   30.8570  -11.4450    0.0000 C   0  0
   30.8570  -10.6200    0.0000 C   0  0
   31.5720  -10.2070    0.0000 N   0  3
   31.9840  -10.9220    0.0000 C   0  0
   31.1590   -9.4930    0.0000 C   0  0
   32.2860   -9.7950    0.0000 C   0  0
   25.8560  -15.9820    0.0000 C   0  0
   25.1420  -16.3950    0.0000 C   0  0
   24.4270  -15.9820    0.0000 C   0  0
   23.7120  -16.3950    0.0000 C   0  0
   22.9980  -15.9820    0.0000 C   0  0
   22.2840  -16.3950    0.0000 C   0  0
   21.5690  -15.9820    0.0000 C   0  0
   20.8550  -16.3950    0.0000 C   0  0
   20.1400  -15.9820    0.0000 C   0  0
   20.1400  -15.1570    0.0000 C   0  0
   20.8550  -14.7450    0.0000 C   0  0
   21.5690  -15.1570    0.0000 C   0  0
   22.2840  -14.7450    0.0000 C   0  0
   22.9980  -15.1570    0.0000 C   0  0
   23.7120  -14.7450    0.0000 C   0  0
   24.4270  -15.1570    0.0000 C   0  0
   25.1420  -14.7450    0.0000 C   0  0
   25.8560  -15.1570    0.0000 C   0  0
   26.5700  -14.7450    0.0000 C   0  0
   27.2850  -15.1570    0.0000 C   0  0
   27.2850  -15.9820    0.0000 O   0  0
   33.0010  -12.6820    0.0000 C   0  0
   33.7150  -12.2700    0.0000 C   0  0
   33.7150  -11.4450    0.0000 C   0  0
   34.4300  -11.0320    0.0000 C   0  0
   35.1440  -11.4450    0.0000 C   0  0
   35.8580  -11.0320    0.0000 C   0  0
   36.5730  -11.4450    0.0000 C   0  0
   36.5730  -12.2700    0.0000 C   0  0
   37.2880  -12.6820    0.0000 C   0  0
   37.2880  -13.5070    0.0000 C   0  0
   36.5730  -13.9200    0.0000 C   0  0
   36.5730  -14.7450    0.0000 C   0  0
   35.8580  -15.1570    0.0000 C   0  0
   35.1440  -14.7450    0.0000 C   0  0
   34.4300  -15.1570    0.0000 C   0  0
   33.7150  -14.7450    0.0000 C   0  0
   33.0010  -15.1570    0.0000 C   0  0
   32.2860  -14.7450    0.0000 C   0  0
   31.5720  -15.1570    0.0000 C   0  0
   30.8570  -14.7450    0.0000 C   0  0
   30.8570  -13.9200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08313

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14990

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.2030  -12.3940    0.0000 C   0  0
   14.4880  -12.8070    0.0000 C   0  0  1  0  0  0
   13.7740  -12.3940    0.0000 C   0  0
   15.9170  -12.8070    0.0000 O   0  0
   13.0590  -12.8070    0.0000 O   0  0
   14.4880  -13.6320    0.0000 O   0  0
   16.6320  -12.3940    0.0000 P   0  0
   17.0440  -13.1090    0.0000 O   0  0
   16.2190  -11.6800    0.0000 O   0  5
   17.3460  -11.9820    0.0000 O   0  0
   18.0610  -12.3940    0.0000 C   0  0
   18.7750  -11.9820    0.0000 C   0  0
   19.4900  -12.3940    0.0000 N   0  3
   19.9020  -11.6800    0.0000 C   0  0
   20.2040  -12.8070    0.0000 C   0  0
   19.0770  -13.1090    0.0000 C   0  0
    7.3440  -17.7570    0.0000 C   0  0
    6.6290  -17.3440    0.0000 C   0  0
    6.6290  -16.5190    0.0000 C   0  0
    5.9150  -16.1070    0.0000 C   0  0
    5.9150  -15.2820    0.0000 C   0  0
    5.2000  -14.8690    0.0000 C   0  0
    5.2000  -14.0440    0.0000 C   0  0
    4.4860  -13.6320    0.0000 C   0  0
    4.4860  -12.8070    0.0000 C   0  0
    5.2000  -12.3940    0.0000 C   0  0
    5.9150  -12.8070    0.0000 C   0  0
    6.6290  -12.3940    0.0000 C   0  0
    7.3440  -12.8070    0.0000 C   0  0
    8.0580  -12.3940    0.0000 C   0  0
    8.7720  -12.8070    0.0000 C   0  0
    9.4870  -12.3940    0.0000 C   0  0
   10.2010  -12.8070    0.0000 C   0  0
   10.9160  -12.3940    0.0000 C   0  0
   11.6300  -12.8070    0.0000 C   0  0
   12.3450  -12.3940    0.0000 C   0  0
   12.3450  -11.5690    0.0000 O   0  0
   14.4880  -16.1070    0.0000 C   0  0
   14.4880  -15.2820    0.0000 C   0  0
   15.2030  -14.8690    0.0000 C   0  0
   15.9170  -15.2820    0.0000 C   0  0
   15.9170  -16.1070    0.0000 C   0  0
   16.6320  -16.5190    0.0000 C   0  0
   16.6320  -17.3440    0.0000 C   0  0
   15.9170  -17.7570    0.0000 C   0  0
   15.9170  -18.5820    0.0000 C   0  0
   15.2030  -18.9940    0.0000 C   0  0
   14.4880  -18.5820    0.0000 C   0  0
   13.7740  -18.9940    0.0000 C   0  0
   13.0590  -18.5820    0.0000 C   0  0
   13.0590  -17.7570    0.0000 C   0  0
   12.3450  -17.3440    0.0000 C   0  0
   12.3450  -16.5190    0.0000 C   0  0
   13.0590  -16.1070    0.0000 C   0  0
   13.0590  -15.2820    0.0000 C   0  0
   13.7740  -14.8690    0.0000 C   0  0
   13.7740  -14.0440    0.0000 C   0  0
   13.0590  -13.6320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08314

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14991

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.4710  -16.2880    0.0000 C   0  0
   29.4710  -17.1130    0.0000 C   0  0  1  0  0  0
   28.7570  -17.5250    0.0000 C   0  0
   30.1860  -15.8750    0.0000 O   0  0
   28.0420  -17.1130    0.0000 O   0  0
   30.1860  -17.5250    0.0000 O   0  0
   30.1860  -15.0500    0.0000 P   0  0
   29.3610  -15.0500    0.0000 O   0  0
   31.0110  -15.0500    0.0000 O   0  5
   30.1860  -14.2250    0.0000 O   0  0
   30.9000  -13.8130    0.0000 C   0  0
   30.9000  -12.9880    0.0000 C   0  0
   31.6150  -12.5750    0.0000 N   0  3
   32.0270  -13.2900    0.0000 C   0  0
   31.2020  -11.8610    0.0000 C   0  0
   32.3290  -12.1630    0.0000 C   0  0
   25.8990  -18.3500    0.0000 C   0  0
   25.1840  -18.7630    0.0000 C   0  0
   24.4700  -18.3500    0.0000 C   0  0
   23.7550  -18.7630    0.0000 C   0  0
   23.0410  -18.3500    0.0000 C   0  0
   22.3260  -18.7630    0.0000 C   0  0
   21.6120  -18.3500    0.0000 C   0  0
   20.8980  -18.7630    0.0000 C   0  0
   20.1830  -18.3500    0.0000 C   0  0
   20.1830  -17.5250    0.0000 C   0  0
   20.8980  -17.1130    0.0000 C   0  0
   21.6120  -17.5250    0.0000 C   0  0
   22.3260  -17.1130    0.0000 C   0  0
   23.0410  -17.5250    0.0000 C   0  0
   23.7550  -17.1130    0.0000 C   0  0
   24.4700  -17.5250    0.0000 C   0  0
   25.1840  -17.1130    0.0000 C   0  0
   25.8990  -17.5250    0.0000 C   0  0
   26.6130  -17.1130    0.0000 C   0  0
   27.3280  -17.5250    0.0000 C   0  0
   27.3280  -18.3500    0.0000 O   0  0
   45.9040  -17.5250    0.0000 C   0  0
   45.1900  -17.1130    0.0000 C   0  0
   44.4750  -17.5250    0.0000 C   0  0
   43.7610  -17.1130    0.0000 C   0  0
   43.0460  -17.5250    0.0000 C   0  0
   42.3320  -17.1130    0.0000 C   0  0
   41.6170  -17.5250    0.0000 C   0  0
   40.9030  -17.1130    0.0000 C   0  0
   40.1880  -17.5250    0.0000 C   0  0
   39.4740  -17.1130    0.0000 C   0  0
   38.7590  -17.5250    0.0000 C   0  0
   38.0450  -17.1130    0.0000 C   0  0
   37.3300  -17.5250    0.0000 C   0  0
   36.6160  -17.1130    0.0000 C   0  0
   35.9010  -17.5250    0.0000 C   0  0
   35.1870  -17.1130    0.0000 C   0  0
   34.4720  -17.5250    0.0000 C   0  0
   33.7580  -17.1130    0.0000 C   0  0
   33.0440  -17.5250    0.0000 C   0  0
   32.3290  -17.1130    0.0000 C   0  0
   31.6150  -17.5250    0.0000 C   0  0
   30.9000  -17.1130    0.0000 C   0  0
   30.9000  -16.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:0)

> <Source_Id>
HMDB08315

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14992

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   27.5020   -8.4520    0.0000 C   0  0
   27.5020   -7.6270    0.0000 C   0  0  1  0  0  0
   26.7870   -7.2140    0.0000 C   0  0
   26.7870   -8.8640    0.0000 O   0  0
   26.0730   -7.6270    0.0000 O   0  0
   28.2160   -7.2140    0.0000 O   0  0
   26.7870   -9.6890    0.0000 P   0  0
   27.6120   -9.6890    0.0000 O   0  0
   25.9620   -9.6890    0.0000 O   0  5
   26.7870  -10.5140    0.0000 O   0  0
   26.0730  -10.9270    0.0000 C   0  0
   26.0730  -11.7520    0.0000 C   0  0
   25.3580  -12.1640    0.0000 N   0  3
   24.9460  -11.4500    0.0000 C   0  0
   25.7710  -12.8790    0.0000 C   0  0
   24.6440  -12.5770    0.0000 C   0  0
   20.3570  -12.5770    0.0000 C   0  0
   19.6420  -12.1640    0.0000 C   0  0
   19.6420  -11.3390    0.0000 C   0  0
   18.9280  -10.9270    0.0000 C   0  0
   18.9280  -10.1020    0.0000 C   0  0
   18.2130   -9.6890    0.0000 C   0  0
   18.2130   -8.8640    0.0000 C   0  0
   17.4990   -8.4520    0.0000 C   0  0
   17.4990   -7.6270    0.0000 C   0  0
   18.2130   -7.2140    0.0000 C   0  0
   18.9280   -7.6270    0.0000 C   0  0
   19.6420   -7.2140    0.0000 C   0  0
   20.3570   -7.6270    0.0000 C   0  0
   21.0710   -7.2140    0.0000 C   0  0
   21.7860   -7.6270    0.0000 C   0  0
   22.5000   -7.2140    0.0000 C   0  0
   23.2150   -7.6270    0.0000 C   0  0
   23.9290   -7.2140    0.0000 C   0  0
   24.6440   -7.6270    0.0000 C   0  0
   25.3580   -7.2140    0.0000 C   0  0
   25.3580   -6.3890    0.0000 O   0  0
   35.3610   -2.2640    0.0000 C   0  0
   36.0750   -2.6770    0.0000 C   0  0
   36.0750   -3.5020    0.0000 C   0  0
   36.7900   -3.9140    0.0000 C   0  0
   36.7900   -4.7390    0.0000 C   0  0
   37.5040   -5.1520    0.0000 C   0  0
   37.5040   -5.9770    0.0000 C   0  0
   38.2190   -6.3890    0.0000 C   0  0
   38.2190   -7.2140    0.0000 C   0  0
   37.5040   -7.6270    0.0000 C   0  0
   36.7900   -7.2140    0.0000 C   0  0
   36.0750   -7.6270    0.0000 C   0  0
   35.3610   -7.2140    0.0000 C   0  0
   34.6460   -7.6270    0.0000 C   0  0
   33.9320   -7.2140    0.0000 C   0  0
   33.2170   -7.6270    0.0000 C   0  0
   32.5030   -7.2140    0.0000 C   0  0
   31.7880   -7.6270    0.0000 C   0  0
   31.0740   -7.2140    0.0000 C   0  0
   30.3590   -7.6270    0.0000 C   0  0
   29.6450   -7.2140    0.0000 C   0  0
   28.9300   -7.6270    0.0000 C   0  0
   28.9300   -8.4520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:1(13Z))

> <Source_Id>
HMDB08316

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14993

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   27.7690   -7.3940    0.0000 C   0  0
   27.7690   -6.5680    0.0000 C   0  0  1  0  0  0
   27.0550   -6.1560    0.0000 C   0  0
   27.0550   -7.8060    0.0000 O   0  0
   26.3400   -6.5680    0.0000 O   0  0
   28.4840   -6.1560    0.0000 O   0  0
   27.0550   -8.6310    0.0000 P   0  0
   27.8800   -8.6310    0.0000 O   0  0
   26.2300   -8.6310    0.0000 O   0  5
   27.0550   -9.4560    0.0000 O   0  0
   26.3400   -9.8680    0.0000 C   0  0
   26.3400  -10.6940    0.0000 C   0  0
   25.6260  -11.1060    0.0000 N   0  3
   25.2130  -10.3920    0.0000 C   0  0
   26.0380  -11.8200    0.0000 C   0  0
   24.9110  -11.5180    0.0000 C   0  0
   20.6240  -11.5180    0.0000 C   0  0
   19.9100  -11.1060    0.0000 C   0  0
   19.9100  -10.2810    0.0000 C   0  0
   19.1960   -9.8680    0.0000 C   0  0
   19.1960   -9.0440    0.0000 C   0  0
   18.4810   -8.6310    0.0000 C   0  0
   18.4810   -7.8060    0.0000 C   0  0
   17.7670   -7.3940    0.0000 C   0  0
   17.7670   -6.5680    0.0000 C   0  0
   18.4810   -6.1560    0.0000 C   0  0
   19.1960   -6.5680    0.0000 C   0  0
   19.9100   -6.1560    0.0000 C   0  0
   20.6240   -6.5680    0.0000 C   0  0
   21.3390   -6.1560    0.0000 C   0  0
   22.0530   -6.5680    0.0000 C   0  0
   22.7680   -6.1560    0.0000 C   0  0
   23.4820   -6.5680    0.0000 C   0  0
   24.1970   -6.1560    0.0000 C   0  0
   24.9110   -6.5680    0.0000 C   0  0
   25.6260   -6.1560    0.0000 C   0  0
   25.6260   -5.3310    0.0000 O   0  0
   35.6280   -3.6810    0.0000 C   0  0
   36.3430   -4.0930    0.0000 C   0  0
   37.0570   -3.6810    0.0000 C   0  0
   37.7720   -4.0930    0.0000 C   0  0
   38.4860   -3.6810    0.0000 C   0  0
   39.2010   -4.0930    0.0000 C   0  0
   39.2010   -4.9180    0.0000 C   0  0
   38.4860   -5.3310    0.0000 C   0  0
   38.4860   -6.1560    0.0000 C   0  0
   37.7720   -6.5680    0.0000 C   0  0
   37.0570   -6.1560    0.0000 C   0  0
   36.3430   -6.5680    0.0000 C   0  0
   35.6280   -6.1560    0.0000 C   0  0
   34.9140   -6.5680    0.0000 C   0  0
   34.1990   -6.1560    0.0000 C   0  0
   33.4850   -6.5680    0.0000 C   0  0
   32.7700   -6.1560    0.0000 C   0  0
   32.0560   -6.5680    0.0000 C   0  0
   31.3420   -6.1560    0.0000 C   0  0
   30.6270   -6.5680    0.0000 C   0  0
   29.9130   -6.1560    0.0000 C   0  0
   29.1980   -6.5680    0.0000 C   0  0
   29.1980   -7.3940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08317

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
14994

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   27.1590   -9.6040    0.0000 C   0  0
   27.1590   -8.7790    0.0000 C   0  0  1  0  0  0
   26.4440   -8.3670    0.0000 C   0  0
   26.4440  -10.0170    0.0000 O   0  0
   25.7300   -8.7790    0.0000 O   0  0
   27.8730   -8.3670    0.0000 O   0  0
   26.4440  -10.8420    0.0000 P   0  0
   27.2690  -10.8420    0.0000 O   0  0
   25.6190  -10.8420    0.0000 O   0  5
   26.4440  -11.6670    0.0000 O   0  0
   25.7300  -12.0790    0.0000 C   0  0
   25.7300  -12.9040    0.0000 C   0  0
   25.0160  -13.3170    0.0000 N   0  3
   24.6030  -12.6020    0.0000 C   0  0
   25.4280  -14.0310    0.0000 C   0  0
   24.3010  -13.7290    0.0000 C   0  0
   20.0140  -13.7290    0.0000 C   0  0
   19.3000  -13.3170    0.0000 C   0  0
   19.3000  -12.4920    0.0000 C   0  0
   18.5850  -12.0790    0.0000 C   0  0
   18.5850  -11.2540    0.0000 C   0  0
   17.8710  -10.8420    0.0000 C   0  0
   17.8710  -10.0170    0.0000 C   0  0
   17.1560   -9.6040    0.0000 C   0  0
   17.1560   -8.7790    0.0000 C   0  0
   17.8710   -8.3670    0.0000 C   0  0
   18.5850   -8.7790    0.0000 C   0  0
   19.3000   -8.3670    0.0000 C   0  0
   20.0140   -8.7790    0.0000 C   0  0
   20.7290   -8.3670    0.0000 C   0  0
   21.4430   -8.7790    0.0000 C   0  0
   22.1580   -8.3670    0.0000 C   0  0
   22.8720   -8.7790    0.0000 C   0  0
   23.5870   -8.3670    0.0000 C   0  0
   24.3010   -8.7790    0.0000 C   0  0
   25.0160   -8.3670    0.0000 C   0  0
   25.0160   -7.5420    0.0000 O   0  0
   32.8750   -7.1290    0.0000 C   0  0
   32.1600   -7.5420    0.0000 C   0  0
   31.4460   -7.1290    0.0000 C   0  0
   31.4460   -6.3040    0.0000 C   0  0
   30.7310   -5.8920    0.0000 C   0  0
   30.7310   -5.0670    0.0000 C   0  0
   31.4460   -4.6540    0.0000 C   0  0
   32.1600   -5.0670    0.0000 C   0  0
   32.8750   -4.6540    0.0000 C   0  0
   33.5890   -5.0670    0.0000 C   0  0
   33.5890   -5.8920    0.0000 C   0  0
   34.3040   -6.3040    0.0000 C   0  0
   34.3040   -7.1290    0.0000 C   0  0
   33.5890   -7.5420    0.0000 C   0  0
   33.5890   -8.3670    0.0000 C   0  0
   32.8750   -8.7790    0.0000 C   0  0
   32.1600   -8.3670    0.0000 C   0  0
   31.4460   -8.7790    0.0000 C   0  0
   30.7310   -8.3670    0.0000 C   0  0
   30.0170   -8.7790    0.0000 C   0  0
   29.3020   -8.3670    0.0000 C   0  0
   28.5880   -8.7790    0.0000 C   0  0
   28.5880   -9.6040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08318

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14995

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   14.3760  -13.2350    0.0000 C   0  0
   13.6610  -13.6470    0.0000 C   0  0  1  0  0  0
   12.9470  -13.2350    0.0000 C   0  0
   15.0900  -13.6470    0.0000 O   0  0
   12.2320  -13.6470    0.0000 O   0  0
   13.6610  -14.4720    0.0000 O   0  0
   15.8050  -13.2350    0.0000 P   0  0
   16.2170  -13.9490    0.0000 O   0  0
   15.3920  -12.5200    0.0000 O   0  5
   16.5190  -12.8220    0.0000 O   0  0
   17.2340  -13.2350    0.0000 C   0  0
   17.9480  -12.8220    0.0000 C   0  0
   18.6620  -13.2350    0.0000 N   0  3
   19.0750  -12.5200    0.0000 C   0  0
   19.3770  -13.6470    0.0000 C   0  0
   18.2500  -13.9490    0.0000 C   0  0
   -1.3430  -14.8850    0.0000 C   0  0
   -0.6280  -14.4720    0.0000 C   0  0
    0.0860  -14.8850    0.0000 C   0  0
    0.8010  -14.4720    0.0000 C   0  0
    1.5150  -14.8850    0.0000 C   0  0
    2.2300  -14.4720    0.0000 C   0  0
    2.9440  -14.8850    0.0000 C   0  0
    3.6590  -14.4720    0.0000 C   0  0
    3.6590  -13.6470    0.0000 C   0  0
    4.3730  -13.2350    0.0000 C   0  0
    5.0880  -13.6470    0.0000 C   0  0
    5.8020  -13.2350    0.0000 C   0  0
    6.5160  -13.6470    0.0000 C   0  0
    7.2310  -13.2350    0.0000 C   0  0
    7.9450  -13.6470    0.0000 C   0  0
    8.6600  -13.2350    0.0000 C   0  0
    9.3740  -13.6470    0.0000 C   0  0
   10.0890  -13.2350    0.0000 C   0  0
   10.8030  -13.6470    0.0000 C   0  0
   11.5180  -13.2350    0.0000 C   0  0
   11.5180  -12.4100    0.0000 O   0  0
   13.6610  -21.8970    0.0000 C   0  0
   13.6610  -21.0720    0.0000 C   0  0
   12.9470  -20.6600    0.0000 C   0  0
   12.9470  -19.8350    0.0000 C   0  0
   12.2320  -19.4220    0.0000 C   0  0
   12.2320  -18.5970    0.0000 C   0  0
   12.9470  -18.1850    0.0000 C   0  0
   13.6610  -18.5970    0.0000 C   0  0
   14.3760  -18.1850    0.0000 C   0  0
   15.0900  -18.5970    0.0000 C   0  0
   15.0900  -19.4220    0.0000 C   0  0
   15.8050  -19.8350    0.0000 C   0  0
   16.5190  -19.4220    0.0000 C   0  0
   16.5190  -18.5970    0.0000 C   0  0
   17.2340  -18.1850    0.0000 C   0  0
   17.2340  -17.3600    0.0000 C   0  0
   16.5190  -16.9470    0.0000 C   0  0
   15.8050  -17.3600    0.0000 C   0  0
   15.0900  -16.9470    0.0000 C   0  0
   15.0900  -16.1220    0.0000 C   0  0
   14.3760  -15.7100    0.0000 C   0  0
   14.3760  -14.8850    0.0000 C   0  0
   15.0900  -14.4720    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08319

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
14996

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   26.9900   -8.8620    0.0000 C   0  0
   26.9900   -8.0370    0.0000 C   0  0  1  0  0  0
   26.2760   -7.6250    0.0000 C   0  0
   26.2760   -9.2750    0.0000 O   0  0
   25.5610   -8.0370    0.0000 O   0  0
   27.7050   -7.6250    0.0000 O   0  0
   26.2760  -10.1000    0.0000 P   0  0
   27.1010  -10.1000    0.0000 O   0  0
   25.4510  -10.1000    0.0000 O   0  5
   26.2760  -10.9250    0.0000 O   0  0
   25.5610  -11.3370    0.0000 C   0  0
   25.5610  -12.1620    0.0000 C   0  0
   24.8470  -12.5750    0.0000 N   0  3
   24.4340  -11.8600    0.0000 C   0  0
   25.2590  -13.2890    0.0000 C   0  0
   24.1320  -12.9870    0.0000 C   0  0
   19.8460  -12.9870    0.0000 C   0  0
   19.1310  -12.5750    0.0000 C   0  0
   19.1310  -11.7500    0.0000 C   0  0
   18.4160  -11.3370    0.0000 C   0  0
   18.4160  -10.5120    0.0000 C   0  0
   17.7020  -10.1000    0.0000 C   0  0
   17.7020   -9.2750    0.0000 C   0  0
   16.9880   -8.8620    0.0000 C   0  0
   16.9880   -8.0370    0.0000 C   0  0
   17.7020   -7.6250    0.0000 C   0  0
   18.4160   -8.0370    0.0000 C   0  0
   19.1310   -7.6250    0.0000 C   0  0
   19.8460   -8.0370    0.0000 C   0  0
   20.5600   -7.6250    0.0000 C   0  0
   21.2740   -8.0370    0.0000 C   0  0
   21.9890   -7.6250    0.0000 C   0  0
   22.7030   -8.0370    0.0000 C   0  0
   23.4180   -7.6250    0.0000 C   0  0
   24.1320   -8.0370    0.0000 C   0  0
   24.8470   -7.6250    0.0000 C   0  0
   24.8470   -6.8000    0.0000 O   0  0
   31.2770   -6.3870    0.0000 C   0  0
   30.5620   -6.8000    0.0000 C   0  0
   29.8480   -6.3870    0.0000 C   0  0
   29.8480   -5.5620    0.0000 C   0  0
   30.5620   -5.1500    0.0000 C   0  0
   30.5620   -4.3250    0.0000 C   0  0
   31.2770   -3.9120    0.0000 C   0  0
   31.9920   -4.3250    0.0000 C   0  0
   32.7060   -3.9120    0.0000 C   0  0
   33.4200   -4.3250    0.0000 C   0  0
   33.4200   -5.1500    0.0000 C   0  0
   34.1350   -5.5620    0.0000 C   0  0
   34.1350   -6.3870    0.0000 C   0  0
   33.4200   -6.8000    0.0000 C   0  0
   33.4200   -7.6250    0.0000 C   0  0
   32.7060   -8.0370    0.0000 C   0  0
   31.9920   -7.6250    0.0000 C   0  0
   31.2770   -8.0370    0.0000 C   0  0
   30.5620   -7.6250    0.0000 C   0  0
   29.8480   -8.0370    0.0000 C   0  0
   29.1340   -7.6250    0.0000 C   0  0
   28.4190   -8.0370    0.0000 C   0  0
   28.4190   -8.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14997

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   14.8610  -12.6020    0.0000 C   0  0
   14.1460  -13.0140    0.0000 C   0  0  1  0  0  0
   13.4320  -12.6020    0.0000 C   0  0
   15.5750  -13.0140    0.0000 O   0  0
   12.7180  -13.0140    0.0000 O   0  0
   14.1460  -13.8390    0.0000 O   0  0
   16.2900  -12.6020    0.0000 P   0  0
   16.7020  -13.3160    0.0000 O   0  0
   15.8770  -11.8870    0.0000 O   0  5
   17.0040  -12.1890    0.0000 O   0  0
   17.7190  -12.6020    0.0000 C   0  0
   18.4330  -12.1890    0.0000 C   0  0
   19.1480  -12.6020    0.0000 N   0  3
   19.5600  -11.8870    0.0000 C   0  0
   19.8620  -13.0140    0.0000 C   0  0
   18.7350  -13.3160    0.0000 C   0  0
   -0.8570  -14.2520    0.0000 C   0  0
   -0.1430  -13.8390    0.0000 C   0  0
    0.5720  -14.2520    0.0000 C   0  0
    1.2860  -13.8390    0.0000 C   0  0
    2.0010  -14.2520    0.0000 C   0  0
    2.7150  -13.8390    0.0000 C   0  0
    3.4290  -14.2520    0.0000 C   0  0
    4.1440  -13.8390    0.0000 C   0  0
    4.1440  -13.0140    0.0000 C   0  0
    4.8580  -12.6020    0.0000 C   0  0
    5.5730  -13.0140    0.0000 C   0  0
    6.2870  -12.6020    0.0000 C   0  0
    7.0020  -13.0140    0.0000 C   0  0
    7.7160  -12.6020    0.0000 C   0  0
    8.4310  -13.0140    0.0000 C   0  0
    9.1450  -12.6020    0.0000 C   0  0
    9.8600  -13.0140    0.0000 C   0  0
   10.5740  -12.6020    0.0000 C   0  0
   11.2890  -13.0140    0.0000 C   0  0
   12.0030  -12.6020    0.0000 C   0  0
   12.0030  -11.7770    0.0000 O   0  0
   12.7180  -21.2640    0.0000 C   0  0
   12.7180  -20.4390    0.0000 C   0  0
   12.0030  -20.0270    0.0000 C   0  0
   12.0030  -19.2020    0.0000 C   0  0
   12.7180  -18.7890    0.0000 C   0  0
   12.7180  -17.9640    0.0000 C   0  0
   13.4320  -17.5520    0.0000 C   0  0
   14.1460  -17.9640    0.0000 C   0  0
   14.8610  -17.5520    0.0000 C   0  0
   15.5750  -17.9640    0.0000 C   0  0
   15.5750  -18.7890    0.0000 C   0  0
   16.2900  -19.2020    0.0000 C   0  0
   17.0040  -18.7890    0.0000 C   0  0
   17.0040  -17.9640    0.0000 C   0  0
   17.7190  -17.5520    0.0000 C   0  0
   17.7190  -16.7270    0.0000 C   0  0
   17.0040  -16.3140    0.0000 C   0  0
   16.2900  -16.7270    0.0000 C   0  0
   15.5750  -16.3140    0.0000 C   0  0
   15.5750  -15.4890    0.0000 C   0  0
   14.8610  -15.0770    0.0000 C   0  0
   14.8610  -14.2520    0.0000 C   0  0
   15.5750  -13.8390    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08321

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
14998

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   30.7090  -15.1850    0.0000 C   0  0
   30.7090  -16.0100    0.0000 C   0  0  1  0  0  0
   29.9940  -16.4230    0.0000 C   0  0
   31.4230  -14.7730    0.0000 O   0  0
   29.2800  -16.0100    0.0000 O   0  0
   31.4230  -16.4230    0.0000 O   0  0
   31.4230  -13.9480    0.0000 P   0  0
   30.5980  -13.9480    0.0000 O   0  0
   32.2480  -13.9480    0.0000 O   0  5
   31.4230  -13.1230    0.0000 O   0  0
   32.1380  -12.7100    0.0000 C   0  0
   32.1380  -11.8850    0.0000 C   0  0
   32.8520  -11.4730    0.0000 N   0  3
   33.2650  -12.1870    0.0000 C   0  0
   32.4400  -10.7580    0.0000 C   0  0
   33.5670  -11.0600    0.0000 C   0  0
   27.1360  -17.2480    0.0000 C   0  0
   26.4220  -17.6600    0.0000 C   0  0
   25.7080  -17.2480    0.0000 C   0  0
   24.9930  -17.6600    0.0000 C   0  0
   24.2790  -17.2480    0.0000 C   0  0
   23.5640  -17.6600    0.0000 C   0  0
   22.8500  -17.2480    0.0000 C   0  0
   22.1350  -17.6600    0.0000 C   0  0
   21.4210  -17.2480    0.0000 C   0  0
   21.4210  -16.4230    0.0000 C   0  0
   22.1350  -16.0100    0.0000 C   0  0
   22.8500  -16.4230    0.0000 C   0  0
   23.5640  -16.0100    0.0000 C   0  0
   24.2790  -16.4230    0.0000 C   0  0
   24.9930  -16.0100    0.0000 C   0  0
   25.7080  -16.4230    0.0000 C   0  0
   26.4220  -16.0100    0.0000 C   0  0
   27.1360  -16.4230    0.0000 C   0  0
   27.8510  -16.0100    0.0000 C   0  0
   28.5660  -16.4230    0.0000 C   0  0
   28.5660  -17.2480    0.0000 O   0  0
   48.5710  -16.4230    0.0000 C   0  0
   47.8560  -16.0100    0.0000 C   0  0
   47.1420  -16.4230    0.0000 C   0  0
   46.4270  -16.0100    0.0000 C   0  0
   45.7130  -16.4230    0.0000 C   0  0
   44.9980  -16.0100    0.0000 C   0  0
   44.2840  -16.4230    0.0000 C   0  0
   43.5690  -16.0100    0.0000 C   0  0
   42.8550  -16.4230    0.0000 C   0  0
   42.1400  -16.0100    0.0000 C   0  0
   41.4260  -16.4230    0.0000 C   0  0
   40.7120  -16.0100    0.0000 C   0  0
   39.9970  -16.4230    0.0000 C   0  0
   39.2820  -16.0100    0.0000 C   0  0
   38.5680  -16.4230    0.0000 C   0  0
   37.8540  -16.0100    0.0000 C   0  0
   37.1390  -16.4230    0.0000 C   0  0
   36.4250  -16.0100    0.0000 C   0  0
   35.7100  -16.4230    0.0000 C   0  0
   34.9960  -16.0100    0.0000 C   0  0
   34.2810  -16.4230    0.0000 C   0  0
   33.5670  -16.0100    0.0000 C   0  0
   32.8520  -16.4230    0.0000 C   0  0
   32.1380  -16.0100    0.0000 C   0  0
   32.1380  -15.1850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/24:0)

> <Source_Id>
HMDB08322

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
14999

> <Molecular_Formula>
C52H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   28.1670   -7.4730    0.0000 C   0  0
   28.1670   -6.6480    0.0000 C   0  0  1  0  0  0
   27.4530   -6.2350    0.0000 C   0  0
   27.4530   -7.8850    0.0000 O   0  0
   26.7380   -6.6480    0.0000 O   0  0
   28.8820   -6.2350    0.0000 O   0  0
   27.4530   -8.7100    0.0000 P   0  0
   28.2780   -8.7100    0.0000 O   0  0
   26.6280   -8.7100    0.0000 O   0  5
   27.4530   -9.5350    0.0000 O   0  0
   26.7380   -9.9480    0.0000 C   0  0
   26.7380  -10.7730    0.0000 C   0  0
   26.0240  -11.1850    0.0000 N   0  3
   25.6110  -10.4710    0.0000 C   0  0
   26.4360  -11.9000    0.0000 C   0  0
   25.3090  -11.5980    0.0000 C   0  0
   21.0220  -11.5980    0.0000 C   0  0
   20.3080  -11.1850    0.0000 C   0  0
   20.3080  -10.3600    0.0000 C   0  0
   19.5930   -9.9480    0.0000 C   0  0
   19.5930   -9.1230    0.0000 C   0  0
   18.8790   -8.7100    0.0000 C   0  0
   18.8790   -7.8850    0.0000 C   0  0
   18.1640   -7.4730    0.0000 C   0  0
   18.1640   -6.6480    0.0000 C   0  0
   18.8790   -6.2350    0.0000 C   0  0
   19.5930   -6.6480    0.0000 C   0  0
   20.3080   -6.2350    0.0000 C   0  0
   21.0220   -6.6480    0.0000 C   0  0
   21.7370   -6.2350    0.0000 C   0  0
   22.4510   -6.6480    0.0000 C   0  0
   23.1660   -6.2350    0.0000 C   0  0
   23.8800   -6.6480    0.0000 C   0  0
   24.5950   -6.2350    0.0000 C   0  0
   25.3090   -6.6480    0.0000 C   0  0
   26.0240   -6.2350    0.0000 C   0  0
   26.0240   -5.4100    0.0000 O   0  0
   37.4550   -1.2850    0.0000 C   0  0
   38.1700   -1.6980    0.0000 C   0  0
   38.1700   -2.5230    0.0000 C   0  0
   38.8840   -2.9350    0.0000 C   0  0
   38.8840   -3.7600    0.0000 C   0  0
   39.5990   -4.1730    0.0000 C   0  0
   39.5990   -4.9980    0.0000 C   0  0
   40.3130   -5.4100    0.0000 C   0  0
   40.3130   -6.2350    0.0000 C   0  0
   39.5990   -6.6480    0.0000 C   0  0
   38.8840   -6.2350    0.0000 C   0  0
   38.1700   -6.6480    0.0000 C   0  0
   37.4550   -6.2350    0.0000 C   0  0
   36.7410   -6.6480    0.0000 C   0  0
   36.0260   -6.2350    0.0000 C   0  0
   35.3120   -6.6480    0.0000 C   0  0
   34.5970   -6.2350    0.0000 C   0  0
   33.8830   -6.6480    0.0000 C   0  0
   33.1680   -6.2350    0.0000 C   0  0
   32.4540   -6.6480    0.0000 C   0  0
   31.7400   -6.2350    0.0000 C   0  0
   31.0250   -6.6480    0.0000 C   0  0
   30.3100   -6.2350    0.0000 C   0  0
   29.5960   -6.6480    0.0000 C   0  0
   29.5960   -7.4730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/24:1(15Z))

> <Source_Id>
HMDB08323

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15000

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   15.1190  -12.1170    0.0000 C   0  0
   14.4050  -12.5300    0.0000 C   0  0
   13.6900  -12.1170    0.0000 C   0  0
   15.8340  -12.5300    0.0000 O   0  0
   12.9760  -12.5300    0.0000 O   0  0
   14.4050  -13.3550    0.0000 O   0  0
   16.5480  -12.1170    0.0000 P   0  0
   16.9610  -12.8320    0.0000 O   0  0
   16.1360  -11.4030    0.0000 O   0  5
   17.2630  -11.7050    0.0000 O   0  0
   17.9770  -12.1170    0.0000 C   0  0
   18.6920  -11.7050    0.0000 C   0  0
   19.4060  -12.1170    0.0000 N   0  3
   19.8190  -11.4030    0.0000 C   0  0
   20.1210  -12.5300    0.0000 C   0  0
   18.9940  -12.8320    0.0000 C   0  0
    7.2600  -17.4800    0.0000 C   0  0
    6.5460  -17.0670    0.0000 C   0  0
    6.5460  -16.2420    0.0000 C   0  0
    5.8310  -15.8300    0.0000 C   0  0
    5.8310  -15.0050    0.0000 C   0  0
    5.1170  -14.5920    0.0000 C   0  0
    5.1170  -13.7670    0.0000 C   0  0
    4.4020  -13.3550    0.0000 C   0  0
    4.4020  -12.5300    0.0000 C   0  0
    5.1170  -12.1170    0.0000 C   0  0
    5.8310  -12.5300    0.0000 C   0  0
    6.5460  -12.1170    0.0000 C   0  0
    7.2600  -12.5300    0.0000 C   0  0
    7.9750  -12.1170    0.0000 C   0  0
    8.6890  -12.5300    0.0000 C   0  0
    9.4040  -12.1170    0.0000 C   0  0
   10.1180  -12.5300    0.0000 C   0  0
   10.8320  -12.1170    0.0000 C   0  0
   11.5470  -12.5300    0.0000 C   0  0
   12.2620  -12.1170    0.0000 C   0  0
   12.2620  -11.2920    0.0000 O   0  0
   13.6900  -13.7670    0.0000 C   0  0
   13.6900  -14.5920    0.0000 C   0  0
   14.4050  -15.0050    0.0000 C   0  0
   14.4050  -15.8300    0.0000 C   0  0
   15.1190  -16.2420    0.0000 C   0  0
   15.1190  -17.0670    0.0000 C   0  0
   15.8340  -17.4800    0.0000 C   0  0
   15.8340  -18.3050    0.0000 C   0  0
   16.5480  -18.7170    0.0000 C   0  0
   16.5480  -19.5420    0.0000 C   0  0
   17.2630  -19.9550    0.0000 C   0  0
   17.2630  -20.7800    0.0000 C   0  0
   17.9770  -21.1920    0.0000 C   0  0
   17.9770  -22.0170    0.0000 C   0  0
   18.6920  -22.4300    0.0000 C   0  0
   18.6920  -23.2550    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/dm16:0)

> <Source_Id>
HMDB08324

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15001

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   14.6390  -10.6240    0.0000 C   0  0
   13.9250  -11.0360    0.0000 C   0  0
   13.2100  -10.6240    0.0000 C   0  0
   15.3540  -11.0360    0.0000 O   0  0
   12.4960  -11.0360    0.0000 O   0  0
   13.9250  -11.8610    0.0000 O   0  0
   16.0680  -10.6240    0.0000 P   0  0
   16.4810  -11.3380    0.0000 O   0  0
   15.6560   -9.9090    0.0000 O   0  5
   16.7830  -10.2110    0.0000 O   0  0
   17.4970  -10.6240    0.0000 C   0  0
   18.2120  -10.2110    0.0000 C   0  0
   18.9260  -10.6240    0.0000 N   0  3
   19.3390   -9.9090    0.0000 C   0  0
   19.6410  -11.0360    0.0000 C   0  0
   18.5140  -11.3380    0.0000 C   0  0
    6.7800  -15.9860    0.0000 C   0  0
    6.0660  -15.5740    0.0000 C   0  0
    6.0660  -14.7490    0.0000 C   0  0
    5.3510  -14.3360    0.0000 C   0  0
    5.3510  -13.5110    0.0000 C   0  0
    4.6370  -13.0990    0.0000 C   0  0
    4.6370  -12.2740    0.0000 C   0  0
    3.9220  -11.8610    0.0000 C   0  0
    3.9220  -11.0360    0.0000 C   0  0
    4.6370  -10.6240    0.0000 C   0  0
    5.3510  -11.0360    0.0000 C   0  0
    6.0660  -10.6240    0.0000 C   0  0
    6.7800  -11.0360    0.0000 C   0  0
    7.4950  -10.6240    0.0000 C   0  0
    8.2090  -11.0360    0.0000 C   0  0
    8.9240  -10.6240    0.0000 C   0  0
    9.6380  -11.0360    0.0000 C   0  0
   10.3530  -10.6240    0.0000 C   0  0
   11.0670  -11.0360    0.0000 C   0  0
   11.7820  -10.6240    0.0000 C   0  0
   11.7820   -9.7990    0.0000 O   0  0
   13.2100  -12.2740    0.0000 C   0  0
   13.2100  -13.0990    0.0000 C   0  0
   13.9250  -13.5110    0.0000 C   0  0
   13.9250  -14.3360    0.0000 C   0  0
   14.6390  -14.7490    0.0000 C   0  0
   14.6390  -15.5740    0.0000 C   0  0
   15.3540  -15.9860    0.0000 C   0  0
   15.3540  -16.8110    0.0000 C   0  0
   16.0680  -17.2240    0.0000 C   0  0
   16.0680  -18.0490    0.0000 C   0  0
   16.7830  -18.4610    0.0000 C   0  0
   16.7830  -19.2860    0.0000 C   0  0
   17.4970  -19.6990    0.0000 C   0  0
   17.4970  -20.5240    0.0000 C   0  0
   18.2120  -20.9360    0.0000 C   0  0
   18.2120  -21.7610    0.0000 C   0  0
   18.9260  -22.1740    0.0000 C   0  0
   18.9260  -22.9990    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/dm18:0)

> <Source_Id>
HMDB08325

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15002

> <Molecular_Formula>
C46H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.645491

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.5740  -12.4330    0.0000 C   0  0
   14.8590  -12.8460    0.0000 C   0  0
   14.1450  -12.4330    0.0000 C   0  0
   16.2880  -12.8460    0.0000 O   0  0
   13.4300  -12.8460    0.0000 O   0  0
   14.8590  -13.6710    0.0000 O   0  0
   17.0020  -12.4330    0.0000 P   0  0
   17.4150  -13.1480    0.0000 O   0  0
   16.5900  -11.7190    0.0000 O   0  5
   17.7170  -12.0210    0.0000 O   0  0
   18.4310  -12.4330    0.0000 C   0  0
   19.1460  -12.0210    0.0000 C   0  0
   19.8600  -12.4330    0.0000 N   0  3
   20.2730  -11.7190    0.0000 C   0  0
   20.5750  -12.8460    0.0000 C   0  0
   19.4480  -13.1480    0.0000 C   0  0
    7.7140  -17.7960    0.0000 C   0  0
    7.0000  -17.3830    0.0000 C   0  0
    7.0000  -16.5580    0.0000 C   0  0
    6.2850  -16.1460    0.0000 C   0  0
    6.2850  -15.3210    0.0000 C   0  0
    5.5710  -14.9080    0.0000 C   0  0
    5.5710  -14.0830    0.0000 C   0  0
    4.8560  -13.6710    0.0000 C   0  0
    4.8560  -12.8460    0.0000 C   0  0
    5.5710  -12.4330    0.0000 C   0  0
    6.2850  -12.8460    0.0000 C   0  0
    7.0000  -12.4330    0.0000 C   0  0
    7.7140  -12.8460    0.0000 C   0  0
    8.4290  -12.4330    0.0000 C   0  0
    9.1430  -12.8460    0.0000 C   0  0
    9.8580  -12.4330    0.0000 C   0  0
   10.5720  -12.8460    0.0000 C   0  0
   11.2870  -12.4330    0.0000 C   0  0
   12.0010  -12.8460    0.0000 C   0  0
   12.7160  -12.4330    0.0000 C   0  0
   12.7160  -11.6080    0.0000 O   0  0
   14.1450  -14.0830    0.0000 C   0  0
   14.1450  -14.9080    0.0000 C   0  0
   14.8590  -15.3210    0.0000 C   0  0
   15.5740  -14.9080    0.0000 C   0  0
   16.2880  -15.3210    0.0000 C   0  0
   17.0020  -14.9080    0.0000 C   0  0
   17.7170  -15.3210    0.0000 C   0  0
   18.4310  -14.9080    0.0000 C   0  0
   19.1460  -15.3210    0.0000 C   0  0
   19.8600  -14.9080    0.0000 C   0  0
   20.5750  -15.3210    0.0000 C   0  0
   20.5750  -16.1460    0.0000 C   0  0
   19.8600  -16.5580    0.0000 C   0  0
   19.1460  -16.1460    0.0000 C   0  0
   18.4310  -16.5580    0.0000 C   0  0
   17.7170  -16.1460    0.0000 C   0  0
   17.0020  -16.5580    0.0000 C   0  0
   16.2880  -16.1460    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/dm18:1(11Z))

> <Source_Id>
HMDB08326

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15003

> <Molecular_Formula>
C46H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.629841

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   14.6830  -12.8640    0.0000 C   0  0
   13.9690  -13.2770    0.0000 C   0  0
   13.2540  -12.8640    0.0000 C   0  0
   15.3980  -13.2770    0.0000 O   0  0
   12.5400  -13.2770    0.0000 O   0  0
   13.9690  -14.1020    0.0000 O   0  0
   16.1120  -12.8640    0.0000 P   0  0
   16.5250  -13.5790    0.0000 O   0  0
   15.7000  -12.1500    0.0000 O   0  5
   16.8270  -12.4520    0.0000 O   0  0
   17.5410  -12.8640    0.0000 C   0  0
   18.2560  -12.4520    0.0000 C   0  0
   18.9700  -12.8640    0.0000 N   0  3
   19.3830  -12.1500    0.0000 C   0  0
   19.6850  -13.2770    0.0000 C   0  0
   18.5580  -13.5790    0.0000 C   0  0
    6.8240  -18.2270    0.0000 C   0  0
    6.1100  -17.8140    0.0000 C   0  0
    6.1100  -16.9890    0.0000 C   0  0
    5.3950  -16.5770    0.0000 C   0  0
    5.3950  -15.7520    0.0000 C   0  0
    4.6810  -15.3390    0.0000 C   0  0
    4.6810  -14.5140    0.0000 C   0  0
    3.9660  -14.1020    0.0000 C   0  0
    3.9660  -13.2770    0.0000 C   0  0
    4.6810  -12.8640    0.0000 C   0  0
    5.3950  -13.2770    0.0000 C   0  0
    6.1100  -12.8640    0.0000 C   0  0
    6.8240  -13.2770    0.0000 C   0  0
    7.5390  -12.8640    0.0000 C   0  0
    8.2530  -13.2770    0.0000 C   0  0
    8.9680  -12.8640    0.0000 C   0  0
    9.6820  -13.2770    0.0000 C   0  0
   10.3960  -12.8640    0.0000 C   0  0
   11.1110  -13.2770    0.0000 C   0  0
   11.8250  -12.8640    0.0000 C   0  0
   11.8250  -12.0390    0.0000 O   0  0
   13.2540  -14.5140    0.0000 C   0  0
   13.2540  -15.3390    0.0000 C   0  0
   13.9690  -15.7520    0.0000 C   0  0
   14.6830  -15.3390    0.0000 C   0  0
   15.3980  -15.7520    0.0000 C   0  0
   16.1120  -15.3390    0.0000 C   0  0
   16.8270  -15.7520    0.0000 C   0  0
   17.5410  -15.3390    0.0000 C   0  0
   18.2560  -15.7520    0.0000 C   0  0
   18.2560  -16.5770    0.0000 C   0  0
   17.5410  -16.9890    0.0000 C   0  0
   16.8270  -16.5770    0.0000 C   0  0
   16.1120  -16.9890    0.0000 C   0  0
   15.3980  -16.5770    0.0000 C   0  0
   14.6830  -16.9890    0.0000 C   0  0
   13.9690  -16.5770    0.0000 C   0  0
   13.2540  -16.9890    0.0000 C   0  0
   12.5400  -16.5770    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:1(11Z)/dm18:1(9Z))

> <Source_Id>
HMDB08327

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:1(11Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15004

> <Molecular_Formula>
C46H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.629841

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.6820  -12.2720    0.0000 C   0  0
   32.6820  -13.0970    0.0000 C   0  0  1  0  0  0
   31.9680  -13.5100    0.0000 C   0  0
   33.3970  -11.8600    0.0000 O   0  0
   31.2530  -13.0970    0.0000 O   0  0
   33.3970  -13.5100    0.0000 O   0  0
   33.3970  -11.0340    0.0000 P   0  0
   32.5720  -11.0340    0.0000 O   0  0
   34.2220  -11.0340    0.0000 O   0  5
   33.3970  -10.2100    0.0000 O   0  0
   34.1110   -9.7970    0.0000 C   0  0
   34.1110   -8.9720    0.0000 C   0  0
   34.8260   -8.5600    0.0000 N   0  3
   35.2380   -9.2740    0.0000 C   0  0
   34.4130   -7.8450    0.0000 C   0  0
   35.5400   -8.1470    0.0000 C   0  0
   26.9660  -18.0470    0.0000 C   0  0
   26.9660  -17.2220    0.0000 C   0  0
   26.2520  -16.8100    0.0000 C   0  0
   26.2520  -15.9840    0.0000 C   0  0
   25.5380  -15.5720    0.0000 C   0  0
   24.8230  -15.9840    0.0000 C   0  0
   24.1090  -15.5720    0.0000 C   0  0
   24.1090  -14.7470    0.0000 C   0  0
   23.3940  -14.3340    0.0000 C   0  0
   23.3940  -13.5100    0.0000 C   0  0
   24.1090  -13.0970    0.0000 C   0  0
   24.8230  -13.5100    0.0000 C   0  0
   25.5380  -13.0970    0.0000 C   0  0
   26.2520  -13.5100    0.0000 C   0  0
   26.9660  -13.0970    0.0000 C   0  0
   27.6810  -13.5100    0.0000 C   0  0
   28.3950  -13.0970    0.0000 C   0  0
   29.1100  -13.5100    0.0000 C   0  0
   29.8240  -13.0970    0.0000 C   0  0
   30.5390  -13.5100    0.0000 C   0  0
   30.5390  -14.3340    0.0000 O   0  0
   43.3990  -13.5100    0.0000 C   0  0
   42.6850  -13.0970    0.0000 C   0  0
   41.9700  -13.5100    0.0000 C   0  0
   41.2560  -13.0970    0.0000 C   0  0
   40.5410  -13.5100    0.0000 C   0  0
   39.8270  -13.0970    0.0000 C   0  0
   39.1120  -13.5100    0.0000 C   0  0
   38.3980  -13.0970    0.0000 C   0  0
   37.6840  -13.5100    0.0000 C   0  0
   36.9690  -13.0970    0.0000 C   0  0
   36.2550  -13.5100    0.0000 C   0  0
   35.5400  -13.0970    0.0000 C   0  0
   34.8260  -13.5100    0.0000 C   0  0
   34.1110  -13.0970    0.0000 C   0  0
   34.1110  -12.2720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/14:0)

> <Source_Id>
HMDB08328

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15005

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   30.7170  -10.1060    0.0000 C   0  0
   30.7170   -9.2810    0.0000 C   0  0  1  0  0  0
   30.0020   -8.8690    0.0000 C   0  0
   30.0020  -10.5190    0.0000 O   0  0
   29.2880   -9.2810    0.0000 O   0  0
   31.4310   -8.8690    0.0000 O   0  0
   30.0020  -11.3440    0.0000 P   0  0
   30.8270  -11.3440    0.0000 O   0  0
   29.1770  -11.3440    0.0000 O   0  5
   30.0020  -12.1690    0.0000 O   0  0
   29.2880  -12.5810    0.0000 C   0  0
   29.2880  -13.4060    0.0000 C   0  0
   28.5730  -13.8190    0.0000 N   0  3
   28.1610  -13.1040    0.0000 C   0  0
   28.9860  -14.5330    0.0000 C   0  0
   27.8590  -14.2310    0.0000 C   0  0
   23.5720  -11.7560    0.0000 C   0  0
   22.8580  -11.3440    0.0000 C   0  0
   22.1430  -11.7560    0.0000 C   0  0
   21.4290  -11.3440    0.0000 C   0  0
   20.7140  -11.7560    0.0000 C   0  0
   20.0000  -11.3440    0.0000 C   0  0
   20.0000  -10.5190    0.0000 C   0  0
   20.7140  -10.1060    0.0000 C   0  0
   20.7140   -9.2810    0.0000 C   0  0
   21.4290   -8.8690    0.0000 C   0  0
   22.1430   -9.2810    0.0000 C   0  0
   22.8580   -8.8690    0.0000 C   0  0
   23.5720   -9.2810    0.0000 C   0  0
   24.2870   -8.8690    0.0000 C   0  0
   25.0010   -9.2810    0.0000 C   0  0
   25.7160   -8.8690    0.0000 C   0  0
   26.4300   -9.2810    0.0000 C   0  0
   27.1440   -8.8690    0.0000 C   0  0
   27.8590   -9.2810    0.0000 C   0  0
   28.5730   -8.8690    0.0000 C   0  0
   28.5730   -8.0440    0.0000 O   0  0
   37.1470   -6.3940    0.0000 C   0  0
   37.8620   -6.8060    0.0000 C   0  0
   37.8620   -7.6310    0.0000 C   0  0
   38.5760   -8.0440    0.0000 C   0  0
   38.5760   -8.8690    0.0000 C   0  0
   37.8620   -9.2810    0.0000 C   0  0
   37.1470   -8.8690    0.0000 C   0  0
   36.4330   -9.2810    0.0000 C   0  0
   35.7180   -8.8690    0.0000 C   0  0
   35.0040   -9.2810    0.0000 C   0  0
   34.2890   -8.8690    0.0000 C   0  0
   33.5750   -9.2810    0.0000 C   0  0
   32.8600   -8.8690    0.0000 C   0  0
   32.1460   -9.2810    0.0000 C   0  0
   32.1460  -10.1060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/14:1(9Z))

> <Source_Id>
HMDB08329

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15006

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.9250   -8.9030    0.0000 C   0  0
   29.9250   -8.0780    0.0000 C   0  0  1  0  0  0
   29.2110   -7.6650    0.0000 C   0  0
   29.2110   -9.3150    0.0000 O   0  0
   28.4960   -8.0780    0.0000 O   0  0
   30.6400   -7.6650    0.0000 O   0  0
   29.2110  -10.1400    0.0000 P   0  0
   30.0360  -10.1400    0.0000 O   0  0
   28.3860  -10.1400    0.0000 O   0  5
   29.2110  -10.9650    0.0000 O   0  0
   28.4960  -11.3780    0.0000 C   0  0
   28.4960  -12.2030    0.0000 C   0  0
   27.7820  -12.6150    0.0000 N   0  3
   27.3690  -11.9010    0.0000 C   0  0
   28.1940  -13.3300    0.0000 C   0  0
   27.0670  -13.0280    0.0000 C   0  0
   22.7800  -10.5530    0.0000 C   0  0
   22.0660  -10.1400    0.0000 C   0  0
   21.3520  -10.5530    0.0000 C   0  0
   20.6370  -10.1400    0.0000 C   0  0
   19.9230  -10.5530    0.0000 C   0  0
   19.2080  -10.1400    0.0000 C   0  0
   19.2080   -9.3150    0.0000 C   0  0
   19.9230   -8.9030    0.0000 C   0  0
   19.9230   -8.0780    0.0000 C   0  0
   20.6370   -7.6650    0.0000 C   0  0
   21.3520   -8.0780    0.0000 C   0  0
   22.0660   -7.6650    0.0000 C   0  0
   22.7800   -8.0780    0.0000 C   0  0
   23.4950   -7.6650    0.0000 C   0  0
   24.2090   -8.0780    0.0000 C   0  0
   24.9240   -7.6650    0.0000 C   0  0
   25.6380   -8.0780    0.0000 C   0  0
   26.3530   -7.6650    0.0000 C   0  0
   27.0670   -8.0780    0.0000 C   0  0
   27.7820   -7.6650    0.0000 C   0  0
   27.7820   -6.8400    0.0000 O   0  0
   41.3570   -8.0780    0.0000 C   0  0
   40.6420   -7.6650    0.0000 C   0  0
   39.9280   -8.0780    0.0000 C   0  0
   39.2130   -7.6650    0.0000 C   0  0
   38.4990   -8.0780    0.0000 C   0  0
   37.7840   -7.6650    0.0000 C   0  0
   37.0700   -8.0780    0.0000 C   0  0
   36.3550   -7.6650    0.0000 C   0  0
   35.6410   -8.0780    0.0000 C   0  0
   34.9260   -7.6650    0.0000 C   0  0
   34.2120   -8.0780    0.0000 C   0  0
   33.4980   -7.6650    0.0000 C   0  0
   32.7830   -8.0780    0.0000 C   0  0
   32.0690   -7.6650    0.0000 C   0  0
   31.3540   -8.0780    0.0000 C   0  0
   31.3540   -8.9030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/15:0)

> <Source_Id>
HMDB08330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15007

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.0380  -12.7570    0.0000 C   0  0
   31.0380  -13.5820    0.0000 C   0  0  1  0  0  0
   30.3240  -13.9950    0.0000 C   0  0
   31.7530  -12.3450    0.0000 O   0  0
   29.6090  -13.5820    0.0000 O   0  0
   31.7530  -13.9950    0.0000 O   0  0
   31.7530  -11.5200    0.0000 P   0  0
   30.9280  -11.5200    0.0000 O   0  0
   32.5780  -11.5200    0.0000 O   0  5
   31.7530  -10.6950    0.0000 O   0  0
   32.4670  -10.2820    0.0000 C   0  0
   32.4670   -9.4570    0.0000 C   0  0
   33.1820   -9.0450    0.0000 N   0  3
   33.5940   -9.7590    0.0000 C   0  0
   32.7690   -8.3300    0.0000 C   0  0
   33.8960   -8.6320    0.0000 C   0  0
   25.3230  -18.5320    0.0000 C   0  0
   25.3230  -17.7070    0.0000 C   0  0
   24.6080  -17.2950    0.0000 C   0  0
   24.6080  -16.4700    0.0000 C   0  0
   23.8940  -16.0570    0.0000 C   0  0
   23.1790  -16.4700    0.0000 C   0  0
   22.4650  -16.0570    0.0000 C   0  0
   22.4650  -15.2320    0.0000 C   0  0
   21.7500  -14.8200    0.0000 C   0  0
   21.7500  -13.9950    0.0000 C   0  0
   22.4650  -13.5820    0.0000 C   0  0
   23.1790  -13.9950    0.0000 C   0  0
   23.8940  -13.5820    0.0000 C   0  0
   24.6080  -13.9950    0.0000 C   0  0
   25.3230  -13.5820    0.0000 C   0  0
   26.0370  -13.9950    0.0000 C   0  0
   26.7520  -13.5820    0.0000 C   0  0
   27.4660  -13.9950    0.0000 C   0  0
   28.1800  -13.5820    0.0000 C   0  0
   28.8950  -13.9950    0.0000 C   0  0
   28.8950  -14.8200    0.0000 O   0  0
   43.1840  -13.9950    0.0000 C   0  0
   42.4700  -13.5820    0.0000 C   0  0
   41.7550  -13.9950    0.0000 C   0  0
   41.0410  -13.5820    0.0000 C   0  0
   40.3260  -13.9950    0.0000 C   0  0
   39.6120  -13.5820    0.0000 C   0  0
   38.8980  -13.9950    0.0000 C   0  0
   38.1830  -13.5820    0.0000 C   0  0
   37.4690  -13.9950    0.0000 C   0  0
   36.7540  -13.5820    0.0000 C   0  0
   36.0400  -13.9950    0.0000 C   0  0
   35.3250  -13.5820    0.0000 C   0  0
   34.6110  -13.9950    0.0000 C   0  0
   33.8960  -13.5820    0.0000 C   0  0
   33.1820  -13.9950    0.0000 C   0  0
   32.4670  -13.5820    0.0000 C   0  0
   32.4670  -12.7570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/16:0)

> <Source_Id>
HMDB08331

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15008

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.1700   -8.0400    0.0000 C   0  0
   28.1700   -7.2150    0.0000 C   0  0  1  0  0  0
   27.4560   -6.8020    0.0000 C   0  0
   27.4560   -8.4520    0.0000 O   0  0
   26.7410   -7.2150    0.0000 O   0  0
   28.8850   -6.8020    0.0000 O   0  0
   27.4560   -9.2770    0.0000 P   0  0
   28.2810   -9.2770    0.0000 O   0  0
   26.6310   -9.2770    0.0000 O   0  5
   27.4560  -10.1020    0.0000 O   0  0
   26.7410  -10.5150    0.0000 C   0  0
   26.7410  -11.3400    0.0000 C   0  0
   26.0270  -11.7520    0.0000 N   0  3
   25.6140  -11.0380    0.0000 C   0  0
   26.4390  -12.4670    0.0000 C   0  0
   25.3120  -12.1650    0.0000 C   0  0
   21.0250   -9.6900    0.0000 C   0  0
   20.3110   -9.2770    0.0000 C   0  0
   19.5960   -9.6900    0.0000 C   0  0
   18.8820   -9.2770    0.0000 C   0  0
   18.1680   -9.6900    0.0000 C   0  0
   17.4530   -9.2770    0.0000 C   0  0
   17.4530   -8.4520    0.0000 C   0  0
   18.1680   -8.0400    0.0000 C   0  0
   18.1680   -7.2150    0.0000 C   0  0
   18.8820   -6.8020    0.0000 C   0  0
   19.5960   -7.2150    0.0000 C   0  0
   20.3110   -6.8020    0.0000 C   0  0
   21.0250   -7.2150    0.0000 C   0  0
   21.7400   -6.8020    0.0000 C   0  0
   22.4540   -7.2150    0.0000 C   0  0
   23.1690   -6.8020    0.0000 C   0  0
   23.8830   -7.2150    0.0000 C   0  0
   24.5980   -6.8020    0.0000 C   0  0
   25.3120   -7.2150    0.0000 C   0  0
   26.0270   -6.8020    0.0000 C   0  0
   26.0270   -5.9770    0.0000 O   0  0
   33.8860   -3.0900    0.0000 C   0  0
   34.6000   -3.5020    0.0000 C   0  0
   34.6000   -4.3270    0.0000 C   0  0
   35.3150   -4.7400    0.0000 C   0  0
   35.3150   -5.5650    0.0000 C   0  0
   36.0290   -5.9770    0.0000 C   0  0
   36.0290   -6.8020    0.0000 C   0  0
   35.3150   -7.2150    0.0000 C   0  0
   34.6000   -6.8020    0.0000 C   0  0
   33.8860   -7.2150    0.0000 C   0  0
   33.1710   -6.8020    0.0000 C   0  0
   32.4570   -7.2150    0.0000 C   0  0
   31.7420   -6.8020    0.0000 C   0  0
   31.0280   -7.2150    0.0000 C   0  0
   30.3140   -6.8020    0.0000 C   0  0
   29.5990   -7.2150    0.0000 C   0  0
   29.5990   -8.0400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/16:1(9Z))

> <Source_Id>
HMDB08332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15009

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.6780  -13.6480    0.0000 C   0  0
   29.6780  -14.4730    0.0000 C   0  0  1  0  0  0
   28.9630  -14.8860    0.0000 C   0  0
   30.3920  -13.2360    0.0000 O   0  0
   28.2490  -14.4730    0.0000 O   0  0
   30.3920  -14.8860    0.0000 O   0  0
   30.3920  -12.4110    0.0000 P   0  0
   29.5670  -12.4110    0.0000 O   0  0
   31.2170  -12.4110    0.0000 O   0  5
   30.3920  -11.5860    0.0000 O   0  0
   31.1070  -11.1730    0.0000 C   0  0
   31.1070  -10.3480    0.0000 C   0  0
   31.8210   -9.9360    0.0000 N   0  3
   32.2340  -10.6500    0.0000 C   0  0
   31.4090   -9.2220    0.0000 C   0  0
   32.5360   -9.5230    0.0000 C   0  0
   23.9620  -19.4230    0.0000 C   0  0
   23.9620  -18.5980    0.0000 C   0  0
   23.2480  -18.1860    0.0000 C   0  0
   23.2480  -17.3610    0.0000 C   0  0
   22.5330  -16.9480    0.0000 C   0  0
   21.8180  -17.3610    0.0000 C   0  0
   21.1040  -16.9480    0.0000 C   0  0
   21.1040  -16.1230    0.0000 C   0  0
   20.3900  -15.7110    0.0000 C   0  0
   20.3900  -14.8860    0.0000 C   0  0
   21.1040  -14.4730    0.0000 C   0  0
   21.8180  -14.8860    0.0000 C   0  0
   22.5330  -14.4730    0.0000 C   0  0
   23.2480  -14.8860    0.0000 C   0  0
   23.9620  -14.4730    0.0000 C   0  0
   24.6760  -14.8860    0.0000 C   0  0
   25.3910  -14.4730    0.0000 C   0  0
   26.1050  -14.8860    0.0000 C   0  0
   26.8200  -14.4730    0.0000 C   0  0
   27.5340  -14.8860    0.0000 C   0  0
   27.5340  -15.7110    0.0000 O   0  0
   43.2530  -14.8860    0.0000 C   0  0
   42.5380  -14.4730    0.0000 C   0  0
   41.8240  -14.8860    0.0000 C   0  0
   41.1090  -14.4730    0.0000 C   0  0
   40.3950  -14.8860    0.0000 C   0  0
   39.6800  -14.4730    0.0000 C   0  0
   38.9660  -14.8860    0.0000 C   0  0
   38.2510  -14.4730    0.0000 C   0  0
   37.5370  -14.8860    0.0000 C   0  0
   36.8220  -14.4730    0.0000 C   0  0
   36.1080  -14.8860    0.0000 C   0  0
   35.3940  -14.4730    0.0000 C   0  0
   34.6790  -14.8860    0.0000 C   0  0
   33.9640  -14.4730    0.0000 C   0  0
   33.2500  -14.8860    0.0000 C   0  0
   32.5360  -14.4730    0.0000 C   0  0
   31.8210  -14.8860    0.0000 C   0  0
   31.1070  -14.4730    0.0000 C   0  0
   31.1070  -13.6480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:0)

> <Source_Id>
HMDB08333

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15010

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.6440   -9.2880    0.0000 C   0  0
   32.6440   -8.4630    0.0000 C   0  0  1  0  0  0
   31.9300   -8.0510    0.0000 C   0  0
   31.9300   -9.7010    0.0000 O   0  0
   31.2150   -8.4630    0.0000 O   0  0
   33.3590   -8.0510    0.0000 O   0  0
   31.9300  -10.5260    0.0000 P   0  0
   32.7550  -10.5260    0.0000 O   0  0
   31.1050  -10.5260    0.0000 O   0  5
   31.9300  -11.3510    0.0000 O   0  0
   31.2150  -11.7630    0.0000 C   0  0
   31.2150  -12.5880    0.0000 C   0  0
   30.5010  -13.0010    0.0000 N   0  3
   30.0880  -12.2860    0.0000 C   0  0
   30.9130  -13.7150    0.0000 C   0  0
   29.7860  -13.4130    0.0000 C   0  0
   25.5000  -10.9380    0.0000 C   0  0
   24.7850  -10.5260    0.0000 C   0  0
   24.0710  -10.9380    0.0000 C   0  0
   23.3560  -10.5260    0.0000 C   0  0
   22.6420  -10.9380    0.0000 C   0  0
   21.9270  -10.5260    0.0000 C   0  0
   21.9270   -9.7010    0.0000 C   0  0
   22.6420   -9.2880    0.0000 C   0  0
   22.6420   -8.4630    0.0000 C   0  0
   23.3560   -8.0510    0.0000 C   0  0
   24.0710   -8.4630    0.0000 C   0  0
   24.7850   -8.0510    0.0000 C   0  0
   25.5000   -8.4630    0.0000 C   0  0
   26.2140   -8.0510    0.0000 C   0  0
   26.9280   -8.4630    0.0000 C   0  0
   27.6430   -8.0510    0.0000 C   0  0
   28.3570   -8.4630    0.0000 C   0  0
   29.0720   -8.0510    0.0000 C   0  0
   29.7860   -8.4630    0.0000 C   0  0
   30.5010   -8.0510    0.0000 C   0  0
   30.5010   -7.2260    0.0000 O   0  0
   39.7890   -4.3380    0.0000 C   0  0
   40.5030   -4.7510    0.0000 C   0  0
   40.5030   -5.5760    0.0000 C   0  0
   41.2180   -5.9880    0.0000 C   0  0
   41.2180   -6.8130    0.0000 C   0  0
   41.9320   -7.2260    0.0000 C   0  0
   41.9320   -8.0510    0.0000 C   0  0
   41.2180   -8.4630    0.0000 C   0  0
   40.5030   -8.0510    0.0000 C   0  0
   39.7890   -8.4630    0.0000 C   0  0
   39.0740   -8.0510    0.0000 C   0  0
   38.3600   -8.4630    0.0000 C   0  0
   37.6460   -8.0510    0.0000 C   0  0
   36.9310   -8.4630    0.0000 C   0  0
   36.2170   -8.0510    0.0000 C   0  0
   35.5020   -8.4630    0.0000 C   0  0
   34.7880   -8.0510    0.0000 C   0  0
   34.0730   -8.4630    0.0000 C   0  0
   34.0730   -9.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB08334

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15011

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.1260   -7.5300    0.0000 C   0  0
   29.1260   -6.7050    0.0000 C   0  0  1  0  0  0
   28.4120   -6.2920    0.0000 C   0  0
   28.4120   -7.9420    0.0000 O   0  0
   27.6970   -6.7050    0.0000 O   0  0
   29.8400   -6.2920    0.0000 O   0  0
   28.4120   -8.7670    0.0000 P   0  0
   29.2370   -8.7670    0.0000 O   0  0
   27.5870   -8.7670    0.0000 O   0  5
   28.4120   -9.5920    0.0000 O   0  0
   27.6970  -10.0050    0.0000 C   0  0
   27.6970  -10.8300    0.0000 C   0  0
   26.9830  -11.2420    0.0000 N   0  3
   26.5700  -10.5280    0.0000 C   0  0
   27.3950  -11.9570    0.0000 C   0  0
   26.2680  -11.6550    0.0000 C   0  0
   21.9810   -9.1800    0.0000 C   0  0
   21.2670   -8.7670    0.0000 C   0  0
   20.5520   -9.1800    0.0000 C   0  0
   19.8380   -8.7670    0.0000 C   0  0
   19.1240   -9.1800    0.0000 C   0  0
   18.4090   -8.7670    0.0000 C   0  0
   18.4090   -7.9420    0.0000 C   0  0
   19.1240   -7.5300    0.0000 C   0  0
   19.1240   -6.7050    0.0000 C   0  0
   19.8380   -6.2920    0.0000 C   0  0
   20.5520   -6.7050    0.0000 C   0  0
   21.2670   -6.2920    0.0000 C   0  0
   21.9810   -6.7050    0.0000 C   0  0
   22.6960   -6.2920    0.0000 C   0  0
   23.4100   -6.7050    0.0000 C   0  0
   24.1250   -6.2920    0.0000 C   0  0
   24.8390   -6.7050    0.0000 C   0  0
   25.5540   -6.2920    0.0000 C   0  0
   26.2680   -6.7050    0.0000 C   0  0
   26.9830   -6.2920    0.0000 C   0  0
   26.9830   -5.4670    0.0000 O   0  0
   34.1270   -1.3420    0.0000 C   0  0
   34.8420   -1.7550    0.0000 C   0  0
   34.8420   -2.5800    0.0000 C   0  0
   35.5560   -2.9920    0.0000 C   0  0
   35.5560   -3.8170    0.0000 C   0  0
   36.2710   -4.2300    0.0000 C   0  0
   36.2710   -5.0550    0.0000 C   0  0
   36.9850   -5.4670    0.0000 C   0  0
   36.9850   -6.2920    0.0000 C   0  0
   36.2710   -6.7050    0.0000 C   0  0
   35.5560   -6.2920    0.0000 C   0  0
   34.8420   -6.7050    0.0000 C   0  0
   34.1270   -6.2920    0.0000 C   0  0
   33.4130   -6.7050    0.0000 C   0  0
   32.6980   -6.2920    0.0000 C   0  0
   31.9840   -6.7050    0.0000 C   0  0
   31.2700   -6.2920    0.0000 C   0  0
   30.5550   -6.7050    0.0000 C   0  0
   30.5550   -7.5300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB08335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15012

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   31.3050  -11.6800    0.0000 C   0  0
   31.3050  -10.8550    0.0000 C   0  0  1  0  0  0
   30.5910  -10.4430    0.0000 C   0  0
   30.5910  -12.0930    0.0000 O   0  0
   29.8760  -10.8550    0.0000 O   0  0
   32.0200  -10.4430    0.0000 O   0  0
   30.5910  -12.9180    0.0000 P   0  0
   31.4160  -12.9180    0.0000 O   0  0
   29.7660  -12.9180    0.0000 O   0  5
   30.5910  -13.7430    0.0000 O   0  0
   29.8760  -14.1550    0.0000 C   0  0
   29.8760  -14.9800    0.0000 C   0  0
   29.1620  -15.3930    0.0000 N   0  3
   28.7490  -14.6780    0.0000 C   0  0
   29.5740  -16.1070    0.0000 C   0  0
   28.4470  -15.8050    0.0000 C   0  0
   24.1600  -13.3300    0.0000 C   0  0
   23.4460  -12.9180    0.0000 C   0  0
   22.7310  -13.3300    0.0000 C   0  0
   22.0170  -12.9180    0.0000 C   0  0
   21.3020  -13.3300    0.0000 C   0  0
   20.5880  -12.9180    0.0000 C   0  0
   20.5880  -12.0930    0.0000 C   0  0
   21.3020  -11.6800    0.0000 C   0  0
   21.3020  -10.8550    0.0000 C   0  0
   22.0170  -10.4430    0.0000 C   0  0
   22.7310  -10.8550    0.0000 C   0  0
   23.4460  -10.4430    0.0000 C   0  0
   24.1600  -10.8550    0.0000 C   0  0
   24.8750  -10.4430    0.0000 C   0  0
   25.5890  -10.8550    0.0000 C   0  0
   26.3040  -10.4430    0.0000 C   0  0
   27.0180  -10.8550    0.0000 C   0  0
   27.7330  -10.4430    0.0000 C   0  0
   28.4470  -10.8550    0.0000 C   0  0
   29.1620  -10.4430    0.0000 C   0  0
   29.1620   -9.6180    0.0000 O   0  0
   36.3060   -7.9680    0.0000 C   0  0
   37.0210   -8.3800    0.0000 C   0  0
   37.7350   -7.9680    0.0000 C   0  0
   38.4500   -8.3800    0.0000 C   0  0
   39.1640   -7.9680    0.0000 C   0  0
   39.8790   -8.3800    0.0000 C   0  0
   39.8790   -9.2050    0.0000 C   0  0
   39.1640   -9.6180    0.0000 C   0  0
   39.1640  -10.4430    0.0000 C   0  0
   38.4500  -10.8550    0.0000 C   0  0
   37.7350  -10.4430    0.0000 C   0  0
   37.0210  -10.8550    0.0000 C   0  0
   36.3060  -10.4430    0.0000 C   0  0
   35.5920  -10.8550    0.0000 C   0  0
   34.8770  -10.4430    0.0000 C   0  0
   34.1630  -10.8550    0.0000 C   0  0
   33.4480  -10.4430    0.0000 C   0  0
   32.7340  -10.8550    0.0000 C   0  0
   32.7340  -11.6800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08336

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15013

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   16.0470  -10.8610    0.0000 C   0  0
   15.3320  -11.2740    0.0000 C   0  0  1  0  0  0
   14.6180  -10.8610    0.0000 C   0  0
   16.7610  -11.2740    0.0000 O   0  0
   13.9030  -11.2740    0.0000 O   0  0
   15.3320  -12.0990    0.0000 O   0  0
   17.4760  -10.8610    0.0000 P   0  0
   17.8880  -11.5760    0.0000 O   0  0
   17.0630  -10.1470    0.0000 O   0  5
   18.1900  -10.4490    0.0000 O   0  0
   18.9050  -10.8610    0.0000 C   0  0
   19.6190  -10.4490    0.0000 C   0  0
   20.3340  -10.8610    0.0000 N   0  3
   20.7460  -10.1470    0.0000 C   0  0
   21.0480  -11.2740    0.0000 C   0  0
   19.9210  -11.5760    0.0000 C   0  0
    8.1880  -13.7490    0.0000 C   0  0
    7.4730  -13.3360    0.0000 C   0  0
    6.7590  -13.7490    0.0000 C   0  0
    6.0440  -13.3360    0.0000 C   0  0
    5.3300  -13.7490    0.0000 C   0  0
    4.6150  -13.3360    0.0000 C   0  0
    4.6150  -12.5110    0.0000 C   0  0
    5.3300  -12.0990    0.0000 C   0  0
    5.3300  -11.2740    0.0000 C   0  0
    6.0440  -10.8610    0.0000 C   0  0
    6.7590  -11.2740    0.0000 C   0  0
    7.4730  -10.8610    0.0000 C   0  0
    8.1880  -11.2740    0.0000 C   0  0
    8.9020  -10.8610    0.0000 C   0  0
    9.6160  -11.2740    0.0000 C   0  0
   10.3310  -10.8610    0.0000 C   0  0
   11.0460  -11.2740    0.0000 C   0  0
   11.7600  -10.8610    0.0000 C   0  0
   12.4740  -11.2740    0.0000 C   0  0
   13.1890  -10.8610    0.0000 C   0  0
   13.1890  -10.0360    0.0000 O   0  0
   17.4760  -13.3360    0.0000 C   0  0
   18.1900  -13.7490    0.0000 C   0  0
   18.9050  -13.3360    0.0000 C   0  0
   19.6190  -13.7490    0.0000 C   0  0
   20.3340  -13.3360    0.0000 C   0  0
   21.0480  -13.7490    0.0000 C   0  0
   21.0480  -14.5740    0.0000 C   0  0
   20.3340  -14.9860    0.0000 C   0  0
   20.3340  -15.8110    0.0000 C   0  0
   19.6190  -16.2240    0.0000 C   0  0
   18.9050  -15.8110    0.0000 C   0  0
   18.1900  -16.2240    0.0000 C   0  0
   17.4760  -15.8110    0.0000 C   0  0
   17.4760  -14.9860    0.0000 C   0  0
   16.7610  -14.5740    0.0000 C   0  0
   16.7610  -13.7490    0.0000 C   0  0
   16.0470  -13.3360    0.0000 C   0  0
   16.0470  -12.5110    0.0000 C   0  0
   16.7610  -12.0990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08337

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15014

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.9470   -8.1190    0.0000 C   0  0
   29.9470   -7.2940    0.0000 C   0  0  1  0  0  0
   29.2330   -6.8810    0.0000 C   0  0
   29.2330   -8.5310    0.0000 O   0  0
   28.5180   -7.2940    0.0000 O   0  0
   30.6620   -6.8810    0.0000 O   0  0
   29.2330   -9.3560    0.0000 P   0  0
   30.0580   -9.3560    0.0000 O   0  0
   28.4080   -9.3560    0.0000 O   0  5
   29.2330  -10.1810    0.0000 O   0  0
   28.5180  -10.5940    0.0000 C   0  0
   28.5180  -11.4190    0.0000 C   0  0
   27.8040  -11.8310    0.0000 N   0  3
   27.3910  -11.1170    0.0000 C   0  0
   28.2160  -12.5460    0.0000 C   0  0
   27.0890  -12.2440    0.0000 C   0  0
   22.8020   -9.7690    0.0000 C   0  0
   22.0880   -9.3560    0.0000 C   0  0
   21.3740   -9.7690    0.0000 C   0  0
   20.6590   -9.3560    0.0000 C   0  0
   19.9440   -9.7690    0.0000 C   0  0
   19.2300   -9.3560    0.0000 C   0  0
   19.2300   -8.5310    0.0000 C   0  0
   19.9440   -8.1190    0.0000 C   0  0
   19.9440   -7.2940    0.0000 C   0  0
   20.6590   -6.8810    0.0000 C   0  0
   21.3740   -7.2940    0.0000 C   0  0
   22.0880   -6.8810    0.0000 C   0  0
   22.8020   -7.2940    0.0000 C   0  0
   23.5170   -6.8810    0.0000 C   0  0
   24.2310   -7.2940    0.0000 C   0  0
   24.9460   -6.8810    0.0000 C   0  0
   25.6600   -7.2940    0.0000 C   0  0
   26.3750   -6.8810    0.0000 C   0  0
   27.0890   -7.2940    0.0000 C   0  0
   27.8040   -6.8810    0.0000 C   0  0
   27.8040   -6.0560    0.0000 O   0  0
   35.6630   -3.1690    0.0000 C   0  0
   36.3770   -3.5810    0.0000 C   0  0
   37.0920   -3.1690    0.0000 C   0  0
   37.8060   -3.5810    0.0000 C   0  0
   37.8060   -4.4060    0.0000 C   0  0
   38.5210   -4.8190    0.0000 C   0  0
   38.5210   -5.6440    0.0000 C   0  0
   37.8060   -6.0560    0.0000 C   0  0
   37.8060   -6.8810    0.0000 C   0  0
   37.0920   -7.2940    0.0000 C   0  0
   36.3770   -6.8810    0.0000 C   0  0
   35.6630   -7.2940    0.0000 C   0  0
   34.9480   -6.8810    0.0000 C   0  0
   34.2340   -7.2940    0.0000 C   0  0
   33.5200   -6.8810    0.0000 C   0  0
   32.8050   -7.2940    0.0000 C   0  0
   32.0900   -6.8810    0.0000 C   0  0
   31.3760   -7.2940    0.0000 C   0  0
   31.3760   -8.1190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08338

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15015

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.0120  -13.0480    0.0000 C   0  0
   17.2980  -13.4600    0.0000 C   0  0  1  0  0  0
   16.5830  -13.0480    0.0000 C   0  0
   18.7270  -13.4600    0.0000 O   0  0
   15.8690  -13.4600    0.0000 O   0  0
   17.2980  -14.2850    0.0000 O   0  0
   19.4410  -13.0480    0.0000 P   0  0
   19.8540  -13.7620    0.0000 O   0  0
   19.0290  -12.3330    0.0000 O   0  5
   20.1560  -12.6350    0.0000 O   0  0
   20.8700  -13.0480    0.0000 C   0  0
   21.5840  -12.6350    0.0000 C   0  0
   22.2990  -13.0480    0.0000 N   0  3
   22.7120  -12.3330    0.0000 C   0  0
   23.0130  -13.4600    0.0000 C   0  0
   21.8860  -13.7620    0.0000 C   0  0
   10.1530  -15.9350    0.0000 C   0  0
    9.4380  -15.5230    0.0000 C   0  0
    8.7240  -15.9350    0.0000 C   0  0
    8.0090  -15.5230    0.0000 C   0  0
    7.2950  -15.9350    0.0000 C   0  0
    6.5810  -15.5230    0.0000 C   0  0
    6.5810  -14.6980    0.0000 C   0  0
    7.2950  -14.2850    0.0000 C   0  0
    7.2950  -13.4600    0.0000 C   0  0
    8.0090  -13.0480    0.0000 C   0  0
    8.7240  -13.4600    0.0000 C   0  0
    9.4380  -13.0480    0.0000 C   0  0
   10.1530  -13.4600    0.0000 C   0  0
   10.8670  -13.0480    0.0000 C   0  0
   11.5820  -13.4600    0.0000 C   0  0
   12.2960  -13.0480    0.0000 C   0  0
   13.0110  -13.4600    0.0000 C   0  0
   13.7250  -13.0480    0.0000 C   0  0
   14.4400  -13.4600    0.0000 C   0  0
   15.1540  -13.0480    0.0000 C   0  0
   15.1540  -12.2230    0.0000 O   0  0
   20.1560  -14.2850    0.0000 C   0  0
   20.8700  -14.6980    0.0000 C   0  0
   21.5840  -14.2850    0.0000 C   0  0
   22.2990  -14.6980    0.0000 C   0  0
   22.2990  -15.5230    0.0000 C   0  0
   23.0130  -15.9350    0.0000 C   0  0
   23.0130  -16.7600    0.0000 C   0  0
   22.2990  -17.1730    0.0000 C   0  0
   22.2990  -17.9980    0.0000 C   0  0
   21.5840  -18.4100    0.0000 C   0  0
   20.8700  -17.9980    0.0000 C   0  0
   20.1560  -18.4100    0.0000 C   0  0
   19.4410  -17.9980    0.0000 C   0  0
   19.4410  -17.1730    0.0000 C   0  0
   18.7270  -16.7600    0.0000 C   0  0
   18.7270  -15.9350    0.0000 C   0  0
   18.0120  -15.5230    0.0000 C   0  0
   18.0120  -14.6980    0.0000 C   0  0
   18.7270  -14.2850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15016

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   32.9320  -13.9540    0.0000 C   0  0
   32.9320  -14.7790    0.0000 C   0  0  1  0  0  0
   32.2170  -15.1920    0.0000 C   0  0
   33.6460  -13.5420    0.0000 O   0  0
   31.5030  -14.7790    0.0000 O   0  0
   33.6460  -15.1920    0.0000 O   0  0
   33.6460  -12.7170    0.0000 P   0  0
   32.8210  -12.7170    0.0000 O   0  0
   34.4710  -12.7170    0.0000 O   0  5
   33.6460  -11.8920    0.0000 O   0  0
   34.3610  -11.4790    0.0000 C   0  0
   34.3610  -10.6540    0.0000 C   0  0
   35.0750  -10.2420    0.0000 N   0  3
   35.4880  -10.9560    0.0000 C   0  0
   34.6630   -9.5270    0.0000 C   0  0
   35.7900   -9.8290    0.0000 C   0  0
   27.2160  -19.7290    0.0000 C   0  0
   27.2160  -18.9040    0.0000 C   0  0
   26.5020  -18.4920    0.0000 C   0  0
   26.5020  -17.6670    0.0000 C   0  0
   25.7870  -17.2540    0.0000 C   0  0
   25.0730  -17.6670    0.0000 C   0  0
   24.3580  -17.2540    0.0000 C   0  0
   24.3580  -16.4290    0.0000 C   0  0
   23.6440  -16.0170    0.0000 C   0  0
   23.6440  -15.1920    0.0000 C   0  0
   24.3580  -14.7790    0.0000 C   0  0
   25.0730  -15.1920    0.0000 C   0  0
   25.7870  -14.7790    0.0000 C   0  0
   26.5020  -15.1920    0.0000 C   0  0
   27.2160  -14.7790    0.0000 C   0  0
   27.9300  -15.1920    0.0000 C   0  0
   28.6450  -14.7790    0.0000 C   0  0
   29.3590  -15.1920    0.0000 C   0  0
   30.0740  -14.7790    0.0000 C   0  0
   30.7880  -15.1920    0.0000 C   0  0
   30.7880  -16.0170    0.0000 O   0  0
   47.9360  -15.1920    0.0000 C   0  0
   47.2210  -14.7790    0.0000 C   0  0
   46.5070  -15.1920    0.0000 C   0  0
   45.7920  -14.7790    0.0000 C   0  0
   45.0780  -15.1920    0.0000 C   0  0
   44.3630  -14.7790    0.0000 C   0  0
   43.6490  -15.1920    0.0000 C   0  0
   42.9340  -14.7790    0.0000 C   0  0
   42.2200  -15.1920    0.0000 C   0  0
   41.5050  -14.7790    0.0000 C   0  0
   40.7910  -15.1920    0.0000 C   0  0
   40.0760  -14.7790    0.0000 C   0  0
   39.3620  -15.1920    0.0000 C   0  0
   38.6480  -14.7790    0.0000 C   0  0
   37.9330  -15.1920    0.0000 C   0  0
   37.2190  -14.7790    0.0000 C   0  0
   36.5040  -15.1920    0.0000 C   0  0
   35.7900  -14.7790    0.0000 C   0  0
   35.0750  -15.1920    0.0000 C   0  0
   34.3610  -14.7790    0.0000 C   0  0
   34.3610  -13.9540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:0)

> <Source_Id>
HMDB08340

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15017

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   32.0280   -8.9900    0.0000 C   0  0
   32.0280   -8.1640    0.0000 C   0  0  1  0  0  0
   31.3140   -7.7520    0.0000 C   0  0
   31.3140   -9.4020    0.0000 O   0  0
   30.5990   -8.1640    0.0000 O   0  0
   32.7420   -7.7520    0.0000 O   0  0
   31.3140  -10.2270    0.0000 P   0  0
   32.1380  -10.2270    0.0000 O   0  0
   30.4880  -10.2270    0.0000 O   0  5
   31.3140  -11.0520    0.0000 O   0  0
   30.5990  -11.4640    0.0000 C   0  0
   30.5990  -12.2900    0.0000 C   0  0
   29.8850  -12.7020    0.0000 N   0  3
   29.4720  -11.9880    0.0000 C   0  0
   30.2970  -13.4160    0.0000 C   0  0
   29.1700  -13.1140    0.0000 C   0  0
   24.8830  -10.6400    0.0000 C   0  0
   24.1690  -10.2270    0.0000 C   0  0
   23.4540  -10.6400    0.0000 C   0  0
   22.7400  -10.2270    0.0000 C   0  0
   22.0250  -10.6400    0.0000 C   0  0
   21.3110  -10.2270    0.0000 C   0  0
   21.3110   -9.4020    0.0000 C   0  0
   22.0250   -8.9900    0.0000 C   0  0
   22.0250   -8.1640    0.0000 C   0  0
   22.7400   -7.7520    0.0000 C   0  0
   23.4540   -8.1640    0.0000 C   0  0
   24.1690   -7.7520    0.0000 C   0  0
   24.8830   -8.1640    0.0000 C   0  0
   25.5980   -7.7520    0.0000 C   0  0
   26.3120   -8.1640    0.0000 C   0  0
   27.0270   -7.7520    0.0000 C   0  0
   27.7410   -8.1640    0.0000 C   0  0
   28.4560   -7.7520    0.0000 C   0  0
   29.1700   -8.1640    0.0000 C   0  0
   29.8850   -7.7520    0.0000 C   0  0
   29.8850   -6.9270    0.0000 O   0  0
   38.4580   -2.8020    0.0000 C   0  0
   39.1730   -3.2140    0.0000 C   0  0
   39.1730   -4.0400    0.0000 C   0  0
   39.8870   -4.4520    0.0000 C   0  0
   39.8870   -5.2770    0.0000 C   0  0
   40.6020   -5.6900    0.0000 C   0  0
   40.6020   -6.5140    0.0000 C   0  0
   41.3160   -6.9270    0.0000 C   0  0
   41.3160   -7.7520    0.0000 C   0  0
   40.6020   -8.1640    0.0000 C   0  0
   39.8870   -7.7520    0.0000 C   0  0
   39.1730   -8.1640    0.0000 C   0  0
   38.4580   -7.7520    0.0000 C   0  0
   37.7440   -8.1640    0.0000 C   0  0
   37.0290   -7.7520    0.0000 C   0  0
   36.3150   -8.1640    0.0000 C   0  0
   35.6000   -7.7520    0.0000 C   0  0
   34.8860   -8.1640    0.0000 C   0  0
   34.1710   -7.7520    0.0000 C   0  0
   33.4570   -8.1640    0.0000 C   0  0
   33.4570   -8.9900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:1(11Z))

> <Source_Id>
HMDB08341

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15018

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.9480   -7.9510    0.0000 C   0  0
   30.9480   -7.1260    0.0000 C   0  0  1  0  0  0
   30.2340   -6.7140    0.0000 C   0  0
   30.2340   -8.3640    0.0000 O   0  0
   29.5190   -7.1260    0.0000 O   0  0
   31.6630   -6.7140    0.0000 O   0  0
   30.2340   -9.1890    0.0000 P   0  0
   31.0590   -9.1890    0.0000 O   0  0
   29.4090   -9.1890    0.0000 O   0  5
   30.2340  -10.0140    0.0000 O   0  0
   29.5190  -10.4260    0.0000 C   0  0
   29.5190  -11.2510    0.0000 C   0  0
   28.8050  -11.6640    0.0000 N   0  3
   28.3920  -10.9490    0.0000 C   0  0
   29.2180  -12.3780    0.0000 C   0  0
   28.0900  -12.0760    0.0000 C   0  0
   23.8040   -9.6010    0.0000 C   0  0
   23.0890   -9.1890    0.0000 C   0  0
   22.3750   -9.6010    0.0000 C   0  0
   21.6600   -9.1890    0.0000 C   0  0
   20.9460   -9.6010    0.0000 C   0  0
   20.2310   -9.1890    0.0000 C   0  0
   20.2310   -8.3640    0.0000 C   0  0
   20.9460   -7.9510    0.0000 C   0  0
   20.9460   -7.1260    0.0000 C   0  0
   21.6600   -6.7140    0.0000 C   0  0
   22.3750   -7.1260    0.0000 C   0  0
   23.0890   -6.7140    0.0000 C   0  0
   23.8040   -7.1260    0.0000 C   0  0
   24.5180   -6.7140    0.0000 C   0  0
   25.2330   -7.1260    0.0000 C   0  0
   25.9470   -6.7140    0.0000 C   0  0
   26.6620   -7.1260    0.0000 C   0  0
   27.3760   -6.7140    0.0000 C   0  0
   28.0900   -7.1260    0.0000 C   0  0
   28.8050   -6.7140    0.0000 C   0  0
   28.8050   -5.8890    0.0000 O   0  0
   37.3790   -4.2390    0.0000 C   0  0
   38.0930   -4.6510    0.0000 C   0  0
   38.8080   -4.2390    0.0000 C   0  0
   39.5220   -4.6510    0.0000 C   0  0
   40.2360   -4.2390    0.0000 C   0  0
   40.9510   -4.6510    0.0000 C   0  0
   40.9510   -5.4760    0.0000 C   0  0
   40.2360   -5.8890    0.0000 C   0  0
   40.2360   -6.7140    0.0000 C   0  0
   39.5220   -7.1260    0.0000 C   0  0
   38.8080   -6.7140    0.0000 C   0  0
   38.0930   -7.1260    0.0000 C   0  0
   37.3790   -6.7140    0.0000 C   0  0
   36.6640   -7.1260    0.0000 C   0  0
   35.9500   -6.7140    0.0000 C   0  0
   35.2350   -7.1260    0.0000 C   0  0
   34.5210   -6.7140    0.0000 C   0  0
   33.8060   -7.1260    0.0000 C   0  0
   33.0920   -6.7140    0.0000 C   0  0
   32.3770   -7.1260    0.0000 C   0  0
   32.3770   -7.9510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08342

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15019

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.1040  -12.0420    0.0000 C   0  0
   18.3900  -12.4540    0.0000 C   0  0  1  0  0  0
   17.6750  -12.0420    0.0000 C   0  0
   19.8190  -12.4540    0.0000 O   0  0
   16.9610  -12.4540    0.0000 O   0  0
   18.3900  -13.2790    0.0000 O   0  0
   20.5330  -12.0420    0.0000 P   0  0
   20.9460  -12.7560    0.0000 O   0  0
   20.1210  -11.3270    0.0000 O   0  5
   21.2480  -11.6290    0.0000 O   0  0
   21.9620  -12.0420    0.0000 C   0  0
   22.6760  -11.6290    0.0000 C   0  0
   23.3910  -12.0420    0.0000 N   0  3
   23.8040  -11.3270    0.0000 C   0  0
   24.1060  -12.4540    0.0000 C   0  0
   22.9780  -12.7560    0.0000 C   0  0
   11.2450  -14.9290    0.0000 C   0  0
   10.5300  -14.5170    0.0000 C   0  0
    9.8160  -14.9290    0.0000 C   0  0
    9.1020  -14.5170    0.0000 C   0  0
    8.3870  -14.9290    0.0000 C   0  0
    7.6730  -14.5170    0.0000 C   0  0
    7.6730  -13.6920    0.0000 C   0  0
    8.3870  -13.2790    0.0000 C   0  0
    8.3870  -12.4540    0.0000 C   0  0
    9.1020  -12.0420    0.0000 C   0  0
    9.8160  -12.4540    0.0000 C   0  0
   10.5300  -12.0420    0.0000 C   0  0
   11.2450  -12.4540    0.0000 C   0  0
   11.9590  -12.0420    0.0000 C   0  0
   12.6740  -12.4540    0.0000 C   0  0
   13.3880  -12.0420    0.0000 C   0  0
   14.1030  -12.4540    0.0000 C   0  0
   14.8170  -12.0420    0.0000 C   0  0
   15.5320  -12.4540    0.0000 C   0  0
   16.2460  -12.0420    0.0000 C   0  0
   16.2460  -11.2170    0.0000 O   0  0
   24.8200  -16.9920    0.0000 C   0  0
   24.1060  -17.4040    0.0000 C   0  0
   23.3910  -16.9920    0.0000 C   0  0
   22.6760  -17.4040    0.0000 C   0  0
   21.9620  -16.9920    0.0000 C   0  0
   21.2480  -17.4040    0.0000 C   0  0
   20.5330  -16.9920    0.0000 C   0  0
   19.8190  -17.4040    0.0000 C   0  0
   19.8190  -18.2290    0.0000 C   0  0
   19.1040  -18.6420    0.0000 C   0  0
   18.3900  -18.2290    0.0000 C   0  0
   17.6750  -18.6420    0.0000 C   0  0
   16.9610  -18.2290    0.0000 C   0  0
   16.9610  -17.4040    0.0000 C   0  0
   16.2460  -16.9920    0.0000 C   0  0
   16.2460  -16.1670    0.0000 C   0  0
   16.9610  -15.7540    0.0000 C   0  0
   16.9610  -14.9290    0.0000 C   0  0
   17.6750  -14.5170    0.0000 C   0  0
   17.6750  -13.6920    0.0000 C   0  0
   16.9610  -13.2790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08343

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15020

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   33.0990  -13.0870    0.0000 C   0  0
   33.0990  -13.9120    0.0000 C   0  0  1  0  0  0
   32.3840  -14.3240    0.0000 C   0  0
   33.8130  -12.6740    0.0000 O   0  0
   31.6700  -13.9120    0.0000 O   0  0
   33.8130  -14.3240    0.0000 O   0  0
   33.8130  -11.8500    0.0000 P   0  0
   32.9880  -11.8500    0.0000 O   0  0
   34.6380  -11.8500    0.0000 O   0  5
   33.8130  -11.0240    0.0000 O   0  0
   34.5280  -10.6120    0.0000 C   0  0
   34.5280   -9.7870    0.0000 C   0  0
   35.2420   -9.3740    0.0000 N   0  3
   35.6550  -10.0890    0.0000 C   0  0
   34.8300   -8.6600    0.0000 C   0  0
   35.9570   -8.9620    0.0000 C   0  0
   27.3830  -18.8620    0.0000 C   0  0
   27.3830  -18.0370    0.0000 C   0  0
   26.6680  -17.6240    0.0000 C   0  0
   26.6680  -16.8000    0.0000 C   0  0
   25.9540  -16.3870    0.0000 C   0  0
   25.2400  -16.8000    0.0000 C   0  0
   24.5250  -16.3870    0.0000 C   0  0
   24.5250  -15.5620    0.0000 C   0  0
   23.8110  -15.1500    0.0000 C   0  0
   23.8110  -14.3240    0.0000 C   0  0
   24.5250  -13.9120    0.0000 C   0  0
   25.2400  -14.3240    0.0000 C   0  0
   25.9540  -13.9120    0.0000 C   0  0
   26.6680  -14.3240    0.0000 C   0  0
   27.3830  -13.9120    0.0000 C   0  0
   28.0970  -14.3240    0.0000 C   0  0
   28.8120  -13.9120    0.0000 C   0  0
   29.5260  -14.3240    0.0000 C   0  0
   30.2410  -13.9120    0.0000 C   0  0
   30.9550  -14.3240    0.0000 C   0  0
   30.9550  -15.1500    0.0000 O   0  0
   37.3860  -13.0870    0.0000 C   0  0
   38.1000  -12.6740    0.0000 C   0  0
   38.1000  -11.8500    0.0000 C   0  0
   38.8140  -11.4370    0.0000 C   0  0
   38.8140  -10.6120    0.0000 C   0  0
   39.5290  -10.2000    0.0000 C   0  0
   40.2430  -10.6120    0.0000 C   0  0
   40.2430  -11.4370    0.0000 C   0  0
   40.9580  -11.8500    0.0000 C   0  0
   40.9580  -12.6740    0.0000 C   0  0
   40.2430  -13.0870    0.0000 C   0  0
   40.2430  -13.9120    0.0000 C   0  0
   39.5290  -14.3240    0.0000 C   0  0
   38.8140  -13.9120    0.0000 C   0  0
   38.1000  -14.3240    0.0000 C   0  0
   37.3860  -13.9120    0.0000 C   0  0
   36.6710  -14.3240    0.0000 C   0  0
   35.9570  -13.9120    0.0000 C   0  0
   35.2420  -14.3240    0.0000 C   0  0
   34.5280  -13.9120    0.0000 C   0  0
   34.5280  -13.0870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08344

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15021

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.0110  -11.1850    0.0000 C   0  0
   16.2960  -11.5970    0.0000 C   0  0  1  0  0  0
   15.5820  -11.1850    0.0000 C   0  0
   17.7250  -11.5970    0.0000 O   0  0
   14.8670  -11.5970    0.0000 O   0  0
   16.2960  -12.4220    0.0000 O   0  0
   18.4400  -11.1850    0.0000 P   0  0
   18.8520  -11.8990    0.0000 O   0  0
   18.0270  -10.4700    0.0000 O   0  5
   19.1540  -10.7720    0.0000 O   0  0
   19.8680  -11.1850    0.0000 C   0  0
   20.5830  -10.7720    0.0000 C   0  0
   21.2970  -11.1850    0.0000 N   0  3
   21.7100  -10.4700    0.0000 C   0  0
   22.0120  -11.5970    0.0000 C   0  0
   20.8850  -11.8990    0.0000 C   0  0
    9.1510  -14.0720    0.0000 C   0  0
    8.4370  -13.6600    0.0000 C   0  0
    7.7220  -14.0720    0.0000 C   0  0
    7.0080  -13.6600    0.0000 C   0  0
    6.2940  -14.0720    0.0000 C   0  0
    5.5790  -13.6600    0.0000 C   0  0
    5.5790  -12.8350    0.0000 C   0  0
    6.2940  -12.4220    0.0000 C   0  0
    6.2940  -11.5970    0.0000 C   0  0
    7.0080  -11.1850    0.0000 C   0  0
    7.7220  -11.5970    0.0000 C   0  0
    8.4370  -11.1850    0.0000 C   0  0
    9.1510  -11.5970    0.0000 C   0  0
    9.8660  -11.1850    0.0000 C   0  0
   10.5800  -11.5970    0.0000 C   0  0
   11.2950  -11.1850    0.0000 C   0  0
   12.0090  -11.5970    0.0000 C   0  0
   12.7240  -11.1850    0.0000 C   0  0
   13.4380  -11.5970    0.0000 C   0  0
   14.1530  -11.1850    0.0000 C   0  0
   14.1530  -10.3600    0.0000 O   0  0
   15.5820  -16.1350    0.0000 C   0  0
   15.5820  -15.3100    0.0000 C   0  0
   16.2960  -14.8970    0.0000 C   0  0
   17.0110  -15.3100    0.0000 C   0  0
   17.7250  -14.8970    0.0000 C   0  0
   18.4400  -15.3100    0.0000 C   0  0
   18.4400  -16.1350    0.0000 C   0  0
   17.7250  -16.5470    0.0000 C   0  0
   17.7250  -17.3720    0.0000 C   0  0
   17.0110  -17.7850    0.0000 C   0  0
   16.2960  -17.3720    0.0000 C   0  0
   15.5820  -17.7850    0.0000 C   0  0
   14.8670  -17.3720    0.0000 C   0  0
   14.8670  -16.5470    0.0000 C   0  0
   14.1530  -16.1350    0.0000 C   0  0
   14.1530  -15.3100    0.0000 C   0  0
   14.8670  -14.8970    0.0000 C   0  0
   14.8670  -14.0720    0.0000 C   0  0
   15.5820  -13.6600    0.0000 C   0  0
   15.5820  -12.8350    0.0000 C   0  0
   14.8670  -12.4220    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08345

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15022

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.2830  -13.7510    0.0000 C   0  0
   31.2830  -14.5760    0.0000 C   0  0  1  0  0  0
   30.5690  -14.9880    0.0000 C   0  0
   31.9980  -13.3380    0.0000 O   0  0
   29.8540  -14.5760    0.0000 O   0  0
   31.9980  -14.9880    0.0000 O   0  0
   31.9980  -12.5130    0.0000 P   0  0
   31.1730  -12.5130    0.0000 O   0  0
   32.8230  -12.5130    0.0000 O   0  5
   31.9980  -11.6880    0.0000 O   0  0
   32.7120  -11.2760    0.0000 C   0  0
   32.7120  -10.4510    0.0000 C   0  0
   33.4270  -10.0380    0.0000 N   0  3
   33.8390  -10.7530    0.0000 C   0  0
   33.0140   -9.3240    0.0000 C   0  0
   34.1410   -9.6260    0.0000 C   0  0
   25.5680  -19.5260    0.0000 C   0  0
   25.5680  -18.7010    0.0000 C   0  0
   24.8530  -18.2880    0.0000 C   0  0
   24.8530  -17.4630    0.0000 C   0  0
   24.1390  -17.0510    0.0000 C   0  0
   23.4240  -17.4630    0.0000 C   0  0
   22.7100  -17.0510    0.0000 C   0  0
   22.7100  -16.2260    0.0000 C   0  0
   21.9950  -15.8130    0.0000 C   0  0
   21.9950  -14.9880    0.0000 C   0  0
   22.7100  -14.5760    0.0000 C   0  0
   23.4240  -14.9880    0.0000 C   0  0
   24.1390  -14.5760    0.0000 C   0  0
   24.8530  -14.9880    0.0000 C   0  0
   25.5680  -14.5760    0.0000 C   0  0
   26.2820  -14.9880    0.0000 C   0  0
   26.9970  -14.5760    0.0000 C   0  0
   27.7110  -14.9880    0.0000 C   0  0
   28.4260  -14.5760    0.0000 C   0  0
   29.1400  -14.9880    0.0000 C   0  0
   29.1400  -15.8130    0.0000 O   0  0
   34.8560  -12.5130    0.0000 C   0  0
   35.5700  -12.1010    0.0000 C   0  0
   35.5700  -11.2760    0.0000 C   0  0
   36.2850  -10.8630    0.0000 C   0  0
   36.9990  -11.2760    0.0000 C   0  0
   37.7140  -10.8630    0.0000 C   0  0
   38.4280  -11.2760    0.0000 C   0  0
   38.4280  -12.1010    0.0000 C   0  0
   39.1430  -12.5130    0.0000 C   0  0
   39.1430  -13.3380    0.0000 C   0  0
   38.4280  -13.7510    0.0000 C   0  0
   38.4280  -14.5760    0.0000 C   0  0
   37.7140  -14.9880    0.0000 C   0  0
   36.9990  -14.5760    0.0000 C   0  0
   36.2850  -14.9880    0.0000 C   0  0
   35.5700  -14.5760    0.0000 C   0  0
   34.8560  -14.9880    0.0000 C   0  0
   34.1410  -14.5760    0.0000 C   0  0
   33.4270  -14.9880    0.0000 C   0  0
   32.7120  -14.5760    0.0000 C   0  0
   32.7120  -13.7510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08346

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15023

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   16.8840  -10.9550    0.0000 C   0  0
   16.1700  -11.3680    0.0000 C   0  0  1  0  0  0
   15.4550  -10.9550    0.0000 C   0  0
   17.5990  -11.3680    0.0000 O   0  0
   14.7410  -11.3680    0.0000 O   0  0
   16.1700  -12.1930    0.0000 O   0  0
   18.3130  -10.9550    0.0000 P   0  0
   18.7260  -11.6700    0.0000 O   0  0
   17.9010  -10.2410    0.0000 O   0  5
   19.0280  -10.5430    0.0000 O   0  0
   19.7420  -10.9550    0.0000 C   0  0
   20.4570  -10.5430    0.0000 C   0  0
   21.1710  -10.9550    0.0000 N   0  3
   21.5840  -10.2410    0.0000 C   0  0
   21.8860  -11.3680    0.0000 C   0  0
   20.7590  -11.6700    0.0000 C   0  0
    9.0250  -13.8430    0.0000 C   0  0
    8.3110  -13.4300    0.0000 C   0  0
    7.5960  -13.8430    0.0000 C   0  0
    6.8820  -13.4300    0.0000 C   0  0
    6.1670  -13.8430    0.0000 C   0  0
    5.4530  -13.4300    0.0000 C   0  0
    5.4530  -12.6050    0.0000 C   0  0
    6.1670  -12.1930    0.0000 C   0  0
    6.1670  -11.3680    0.0000 C   0  0
    6.8820  -10.9550    0.0000 C   0  0
    7.5960  -11.3680    0.0000 C   0  0
    8.3110  -10.9550    0.0000 C   0  0
    9.0250  -11.3680    0.0000 C   0  0
    9.7400  -10.9550    0.0000 C   0  0
   10.4540  -11.3680    0.0000 C   0  0
   11.1690  -10.9550    0.0000 C   0  0
   11.8830  -11.3680    0.0000 C   0  0
   12.5980  -10.9550    0.0000 C   0  0
   13.3120  -11.3680    0.0000 C   0  0
   14.0260  -10.9550    0.0000 C   0  0
   14.0260  -10.1300    0.0000 O   0  0
   16.1700  -14.6680    0.0000 C   0  0
   16.1700  -13.8430    0.0000 C   0  0
   16.8840  -13.4300    0.0000 C   0  0
   17.5990  -13.8430    0.0000 C   0  0
   17.5990  -14.6680    0.0000 C   0  0
   18.3130  -15.0800    0.0000 C   0  0
   18.3130  -15.9050    0.0000 C   0  0
   17.5990  -16.3180    0.0000 C   0  0
   17.5990  -17.1430    0.0000 C   0  0
   16.8840  -17.5550    0.0000 C   0  0
   16.1700  -17.1430    0.0000 C   0  0
   15.4550  -17.5550    0.0000 C   0  0
   14.7410  -17.1430    0.0000 C   0  0
   14.7410  -16.3180    0.0000 C   0  0
   14.0260  -15.9050    0.0000 C   0  0
   14.0260  -15.0800    0.0000 C   0  0
   14.7410  -14.6680    0.0000 C   0  0
   14.7410  -13.8430    0.0000 C   0  0
   15.4550  -13.4300    0.0000 C   0  0
   15.4550  -12.6050    0.0000 C   0  0
   14.7410  -12.1930    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08347

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15024

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   32.7150  -12.7370    0.0000 C   0  0
   32.7150  -13.5620    0.0000 C   0  0  1  0  0  0
   32.0000  -13.9740    0.0000 C   0  0
   33.4290  -12.3240    0.0000 O   0  0
   31.2860  -13.5620    0.0000 O   0  0
   33.4290  -13.9740    0.0000 O   0  0
   33.4290  -11.4990    0.0000 P   0  0
   32.6040  -11.4990    0.0000 O   0  0
   34.2540  -11.4990    0.0000 O   0  5
   33.4290  -10.6740    0.0000 O   0  0
   34.1440  -10.2620    0.0000 C   0  0
   34.1440   -9.4370    0.0000 C   0  0
   34.8580   -9.0240    0.0000 N   0  3
   35.2700   -9.7390    0.0000 C   0  0
   34.4460   -8.3100    0.0000 C   0  0
   35.5720   -8.6120    0.0000 C   0  0
   26.9990  -18.5120    0.0000 C   0  0
   26.9990  -17.6870    0.0000 C   0  0
   26.2840  -17.2740    0.0000 C   0  0
   26.2840  -16.4490    0.0000 C   0  0
   25.5700  -16.0370    0.0000 C   0  0
   24.8550  -16.4490    0.0000 C   0  0
   24.1410  -16.0370    0.0000 C   0  0
   24.1410  -15.2120    0.0000 C   0  0
   23.4260  -14.7990    0.0000 C   0  0
   23.4260  -13.9740    0.0000 C   0  0
   24.1410  -13.5620    0.0000 C   0  0
   24.8550  -13.9740    0.0000 C   0  0
   25.5700  -13.5620    0.0000 C   0  0
   26.2840  -13.9740    0.0000 C   0  0
   26.9990  -13.5620    0.0000 C   0  0
   27.7130  -13.9740    0.0000 C   0  0
   28.4280  -13.5620    0.0000 C   0  0
   29.1420  -13.9740    0.0000 C   0  0
   29.8570  -13.5620    0.0000 C   0  0
   30.5710  -13.9740    0.0000 C   0  0
   30.5710  -14.7990    0.0000 O   0  0
   49.1470  -13.9740    0.0000 C   0  0
   48.4330  -13.5620    0.0000 C   0  0
   47.7180  -13.9740    0.0000 C   0  0
   47.0040  -13.5620    0.0000 C   0  0
   46.2900  -13.9740    0.0000 C   0  0
   45.5750  -13.5620    0.0000 C   0  0
   44.8610  -13.9740    0.0000 C   0  0
   44.1460  -13.5620    0.0000 C   0  0
   43.4320  -13.9740    0.0000 C   0  0
   42.7170  -13.5620    0.0000 C   0  0
   42.0030  -13.9740    0.0000 C   0  0
   41.2880  -13.5620    0.0000 C   0  0
   40.5740  -13.9740    0.0000 C   0  0
   39.8590  -13.5620    0.0000 C   0  0
   39.1450  -13.9740    0.0000 C   0  0
   38.4300  -13.5620    0.0000 C   0  0
   37.7160  -13.9740    0.0000 C   0  0
   37.0010  -13.5620    0.0000 C   0  0
   36.2870  -13.9740    0.0000 C   0  0
   35.5720  -13.5620    0.0000 C   0  0
   34.8580  -13.9740    0.0000 C   0  0
   34.1440  -13.5620    0.0000 C   0  0
   34.1440  -12.7370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:0)

> <Source_Id>
HMDB08348

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15025

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   30.2460   -7.7170    0.0000 C   0  0
   30.2460   -6.8920    0.0000 C   0  0  1  0  0  0
   29.5320   -6.4790    0.0000 C   0  0
   29.5320   -8.1290    0.0000 O   0  0
   28.8180   -6.8920    0.0000 O   0  0
   30.9610   -6.4790    0.0000 O   0  0
   29.5320   -8.9540    0.0000 P   0  0
   30.3570   -8.9540    0.0000 O   0  0
   28.7070   -8.9540    0.0000 O   0  5
   29.5320   -9.7790    0.0000 O   0  0
   28.8180  -10.1920    0.0000 C   0  0
   28.8180  -11.0170    0.0000 C   0  0
   28.1030  -11.4290    0.0000 N   0  3
   27.6910  -10.7150    0.0000 C   0  0
   28.5160  -12.1440    0.0000 C   0  0
   27.3890  -11.8420    0.0000 C   0  0
   23.1020   -9.3670    0.0000 C   0  0
   22.3870   -8.9540    0.0000 C   0  0
   21.6730   -9.3670    0.0000 C   0  0
   20.9580   -8.9540    0.0000 C   0  0
   20.2440   -9.3670    0.0000 C   0  0
   19.5300   -8.9540    0.0000 C   0  0
   19.5300   -8.1290    0.0000 C   0  0
   20.2440   -7.7170    0.0000 C   0  0
   20.2440   -6.8920    0.0000 C   0  0
   20.9580   -6.4790    0.0000 C   0  0
   21.6730   -6.8920    0.0000 C   0  0
   22.3870   -6.4790    0.0000 C   0  0
   23.1020   -6.8920    0.0000 C   0  0
   23.8160   -6.4790    0.0000 C   0  0
   24.5310   -6.8920    0.0000 C   0  0
   25.2450   -6.4790    0.0000 C   0  0
   25.9600   -6.8920    0.0000 C   0  0
   26.6740   -6.4790    0.0000 C   0  0
   27.3890   -6.8920    0.0000 C   0  0
   28.1030   -6.4790    0.0000 C   0  0
   28.1030   -5.6540    0.0000 O   0  0
   38.1060   -1.5290    0.0000 C   0  0
   38.8200   -1.9420    0.0000 C   0  0
   38.8200   -2.7670    0.0000 C   0  0
   39.5350   -3.1790    0.0000 C   0  0
   39.5350   -4.0040    0.0000 C   0  0
   40.2490   -4.4170    0.0000 C   0  0
   40.2490   -5.2420    0.0000 C   0  0
   40.9640   -5.6540    0.0000 C   0  0
   40.9640   -6.4790    0.0000 C   0  0
   40.2490   -6.8920    0.0000 C   0  0
   39.5350   -6.4790    0.0000 C   0  0
   38.8200   -6.8920    0.0000 C   0  0
   38.1060   -6.4790    0.0000 C   0  0
   37.3910   -6.8920    0.0000 C   0  0
   36.6770   -6.4790    0.0000 C   0  0
   35.9620   -6.8920    0.0000 C   0  0
   35.2480   -6.4790    0.0000 C   0  0
   34.5330   -6.8920    0.0000 C   0  0
   33.8190   -6.4790    0.0000 C   0  0
   33.1040   -6.8920    0.0000 C   0  0
   32.3900   -6.4790    0.0000 C   0  0
   31.6760   -6.8920    0.0000 C   0  0
   31.6760   -7.7170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:1(13Z))

> <Source_Id>
HMDB08349

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15026

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.5080   -8.5410    0.0000 C   0  0
   29.5080   -7.7160    0.0000 C   0  0  1  0  0  0
   28.7940   -7.3040    0.0000 C   0  0
   28.7940   -8.9540    0.0000 O   0  0
   28.0790   -7.7160    0.0000 O   0  0
   30.2220   -7.3040    0.0000 O   0  0
   28.7940   -9.7790    0.0000 P   0  0
   29.6180   -9.7790    0.0000 O   0  0
   27.9680   -9.7790    0.0000 O   0  5
   28.7940  -10.6040    0.0000 O   0  0
   28.0790  -11.0160    0.0000 C   0  0
   28.0790  -11.8410    0.0000 C   0  0
   27.3650  -12.2540    0.0000 N   0  3
   26.9520  -11.5390    0.0000 C   0  0
   27.7770  -12.9680    0.0000 C   0  0
   26.6500  -12.6660    0.0000 C   0  0
   22.3630  -10.1910    0.0000 C   0  0
   21.6490   -9.7790    0.0000 C   0  0
   20.9340  -10.1910    0.0000 C   0  0
   20.2200   -9.7790    0.0000 C   0  0
   19.5050  -10.1910    0.0000 C   0  0
   18.7910   -9.7790    0.0000 C   0  0
   18.7910   -8.9540    0.0000 C   0  0
   19.5050   -8.5410    0.0000 C   0  0
   19.5050   -7.7160    0.0000 C   0  0
   20.2200   -7.3040    0.0000 C   0  0
   20.9340   -7.7160    0.0000 C   0  0
   21.6490   -7.3040    0.0000 C   0  0
   22.3630   -7.7160    0.0000 C   0  0
   23.0780   -7.3040    0.0000 C   0  0
   23.7920   -7.7160    0.0000 C   0  0
   24.5070   -7.3040    0.0000 C   0  0
   25.2210   -7.7160    0.0000 C   0  0
   25.9360   -7.3040    0.0000 C   0  0
   26.6500   -7.7160    0.0000 C   0  0
   27.3650   -7.3040    0.0000 C   0  0
   27.3650   -6.4790    0.0000 O   0  0
   37.3670   -4.8290    0.0000 C   0  0
   38.0820   -5.2410    0.0000 C   0  0
   38.7960   -4.8290    0.0000 C   0  0
   39.5110   -5.2410    0.0000 C   0  0
   40.2250   -4.8290    0.0000 C   0  0
   40.9400   -5.2410    0.0000 C   0  0
   40.9400   -6.0660    0.0000 C   0  0
   40.2250   -6.4790    0.0000 C   0  0
   40.2250   -7.3040    0.0000 C   0  0
   39.5110   -7.7160    0.0000 C   0  0
   38.7960   -7.3040    0.0000 C   0  0
   38.0820   -7.7160    0.0000 C   0  0
   37.3670   -7.3040    0.0000 C   0  0
   36.6530   -7.7160    0.0000 C   0  0
   35.9380   -7.3040    0.0000 C   0  0
   35.2240   -7.7160    0.0000 C   0  0
   34.5090   -7.3040    0.0000 C   0  0
   33.7950   -7.7160    0.0000 C   0  0
   33.0800   -7.3040    0.0000 C   0  0
   32.3660   -7.7160    0.0000 C   0  0
   31.6510   -7.3040    0.0000 C   0  0
   30.9370   -7.7160    0.0000 C   0  0
   30.9370   -8.5410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08350

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15027

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   28.9830   -8.3610    0.0000 C   0  0
   28.9830   -7.5360    0.0000 C   0  0  1  0  0  0
   28.2680   -7.1230    0.0000 C   0  0
   28.2680   -8.7730    0.0000 O   0  0
   27.5540   -7.5360    0.0000 O   0  0
   29.6970   -7.1230    0.0000 O   0  0
   28.2680   -9.5980    0.0000 P   0  0
   29.0930   -9.5980    0.0000 O   0  0
   27.4430   -9.5980    0.0000 O   0  5
   28.2680  -10.4230    0.0000 O   0  0
   27.5540  -10.8360    0.0000 C   0  0
   27.5540  -11.6610    0.0000 C   0  0
   26.8390  -12.0730    0.0000 N   0  3
   26.4270  -11.3590    0.0000 C   0  0
   27.2520  -12.7880    0.0000 C   0  0
   26.1250  -12.4860    0.0000 C   0  0
   21.8380  -10.0110    0.0000 C   0  0
   21.1240   -9.5980    0.0000 C   0  0
   20.4090  -10.0110    0.0000 C   0  0
   19.6940   -9.5980    0.0000 C   0  0
   18.9800  -10.0110    0.0000 C   0  0
   18.2660   -9.5980    0.0000 C   0  0
   18.2660   -8.7730    0.0000 C   0  0
   18.9800   -8.3610    0.0000 C   0  0
   18.9800   -7.5360    0.0000 C   0  0
   19.6940   -7.1230    0.0000 C   0  0
   20.4090   -7.5360    0.0000 C   0  0
   21.1240   -7.1230    0.0000 C   0  0
   21.8380   -7.5360    0.0000 C   0  0
   22.5520   -7.1230    0.0000 C   0  0
   23.2670   -7.5360    0.0000 C   0  0
   23.9810   -7.1230    0.0000 C   0  0
   24.6960   -7.5360    0.0000 C   0  0
   25.4100   -7.1230    0.0000 C   0  0
   26.1250   -7.5360    0.0000 C   0  0
   26.8390   -7.1230    0.0000 C   0  0
   26.8390   -6.2980    0.0000 O   0  0
   34.6980   -5.8860    0.0000 C   0  0
   33.9840   -6.2980    0.0000 C   0  0
   33.2700   -5.8860    0.0000 C   0  0
   33.2700   -5.0610    0.0000 C   0  0
   32.5550   -4.6480    0.0000 C   0  0
   32.5550   -3.8230    0.0000 C   0  0
   33.2700   -3.4110    0.0000 C   0  0
   33.9840   -3.8230    0.0000 C   0  0
   34.6980   -3.4110    0.0000 C   0  0
   35.4130   -3.8230    0.0000 C   0  0
   35.4130   -4.6480    0.0000 C   0  0
   36.1270   -5.0610    0.0000 C   0  0
   36.1270   -5.8860    0.0000 C   0  0
   35.4130   -6.2980    0.0000 C   0  0
   35.4130   -7.1230    0.0000 C   0  0
   34.6980   -7.5360    0.0000 C   0  0
   33.9840   -7.1230    0.0000 C   0  0
   33.2700   -7.5360    0.0000 C   0  0
   32.5550   -7.1230    0.0000 C   0  0
   31.8400   -7.5360    0.0000 C   0  0
   31.1260   -7.1230    0.0000 C   0  0
   30.4120   -7.5360    0.0000 C   0  0
   30.4120   -8.3610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15028

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.0050  -11.6240    0.0000 C   0  0
   17.2900  -12.0370    0.0000 C   0  0  1  0  0  0
   16.5760  -11.6240    0.0000 C   0  0
   18.7190  -12.0370    0.0000 O   0  0
   15.8620  -12.0370    0.0000 O   0  0
   17.2900  -12.8620    0.0000 O   0  0
   19.4340  -11.6240    0.0000 P   0  0
   19.0210  -10.9100    0.0000 O   0  0
   19.8460  -12.3390    0.0000 O   0  5
   20.1480  -11.2120    0.0000 O   0  0
   20.8630  -11.6240    0.0000 C   0  0
   21.5770  -11.2120    0.0000 C   0  0
   22.2920  -11.6240    0.0000 N   0  3
   22.7040  -10.9100    0.0000 C   0  0
   23.0060  -12.0370    0.0000 C   0  0
   21.8790  -12.3390    0.0000 C   0  0
    4.4300   -9.5620    0.0000 C   0  0
    4.4300  -10.3870    0.0000 C   0  0
    5.1440  -10.7990    0.0000 C   0  0
    5.1440  -11.6240    0.0000 C   0  0
    5.8590  -12.0370    0.0000 C   0  0
    5.8590  -12.8620    0.0000 C   0  0
    6.5730  -13.2740    0.0000 C   0  0
    7.2880  -12.8620    0.0000 C   0  0
    8.0020  -13.2740    0.0000 C   0  0
    8.7170  -12.8620    0.0000 C   0  0
    8.7170  -12.0370    0.0000 C   0  0
    9.4310  -11.6240    0.0000 C   0  0
   10.1460  -12.0370    0.0000 C   0  0
   10.8600  -11.6240    0.0000 C   0  0
   11.5750  -12.0370    0.0000 C   0  0
   12.2890  -11.6240    0.0000 C   0  0
   13.0040  -12.0370    0.0000 C   0  0
   13.7180  -11.6240    0.0000 C   0  0
   14.4330  -12.0370    0.0000 C   0  0
   15.1470  -11.6240    0.0000 C   0  0
   15.1470  -10.7990    0.0000 O   0  0
   21.5770  -17.8120    0.0000 C   0  0
   20.8630  -18.2240    0.0000 C   0  0
   20.8630  -19.0490    0.0000 C   0  0
   20.1480  -19.4620    0.0000 C   0  0
   20.1480  -20.2870    0.0000 C   0  0
   19.4340  -20.6990    0.0000 C   0  0
   18.7190  -20.2870    0.0000 C   0  0
   18.7190  -19.4620    0.0000 C   0  0
   18.0050  -19.0490    0.0000 C   0  0
   18.0050  -18.2240    0.0000 C   0  0
   18.7190  -17.8120    0.0000 C   0  0
   18.7190  -16.9870    0.0000 C   0  0
   19.4340  -16.5740    0.0000 C   0  0
   20.1480  -16.9870    0.0000 C   0  0
   20.8630  -16.5740    0.0000 C   0  0
   20.8630  -15.7490    0.0000 C   0  0
   20.1480  -15.3370    0.0000 C   0  0
   19.4340  -15.7490    0.0000 C   0  0
   18.7190  -15.3370    0.0000 C   0  0
   18.7190  -14.5120    0.0000 C   0  0
   18.0050  -14.0990    0.0000 C   0  0
   18.0050  -13.2740    0.0000 C   0  0
   18.7190  -12.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08352

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15029

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   31.2970   -8.8360    0.0000 C   0  0
   31.2970   -8.0110    0.0000 C   0  0  1  0  0  0
   30.5820   -7.5980    0.0000 C   0  0
   30.5820   -9.2480    0.0000 O   0  0
   29.8680   -8.0110    0.0000 O   0  0
   32.0110   -7.5980    0.0000 O   0  0
   30.5820  -10.0740    0.0000 P   0  0
   31.4080  -10.0740    0.0000 O   0  0
   29.7580  -10.0740    0.0000 O   0  5
   30.5820  -10.8980    0.0000 O   0  0
   29.8680  -11.3110    0.0000 C   0  0
   29.8680  -12.1360    0.0000 C   0  0
   29.1540  -12.5480    0.0000 N   0  3
   28.7410  -11.8340    0.0000 C   0  0
   29.5660  -13.2630    0.0000 C   0  0
   28.4390  -12.9610    0.0000 C   0  0
   24.1520  -10.4860    0.0000 C   0  0
   23.4380  -10.0740    0.0000 C   0  0
   22.7230  -10.4860    0.0000 C   0  0
   22.0090  -10.0740    0.0000 C   0  0
   21.2940  -10.4860    0.0000 C   0  0
   20.5800  -10.0740    0.0000 C   0  0
   20.5800   -9.2480    0.0000 C   0  0
   21.2940   -8.8360    0.0000 C   0  0
   21.2940   -8.0110    0.0000 C   0  0
   22.0090   -7.5980    0.0000 C   0  0
   22.7230   -8.0110    0.0000 C   0  0
   23.4380   -7.5980    0.0000 C   0  0
   24.1520   -8.0110    0.0000 C   0  0
   24.8670   -7.5980    0.0000 C   0  0
   25.5810   -8.0110    0.0000 C   0  0
   26.2960   -7.5980    0.0000 C   0  0
   27.0100   -8.0110    0.0000 C   0  0
   27.7250   -7.5980    0.0000 C   0  0
   28.4390   -8.0110    0.0000 C   0  0
   29.1540   -7.5980    0.0000 C   0  0
   29.1540   -6.7740    0.0000 O   0  0
   35.5840   -6.3610    0.0000 C   0  0
   34.8690   -6.7740    0.0000 C   0  0
   34.1550   -6.3610    0.0000 C   0  0
   34.1550   -5.5360    0.0000 C   0  0
   34.8690   -5.1240    0.0000 C   0  0
   34.8690   -4.2980    0.0000 C   0  0
   35.5840   -3.8860    0.0000 C   0  0
   36.2980   -4.2980    0.0000 C   0  0
   37.0130   -3.8860    0.0000 C   0  0
   37.7270   -4.2980    0.0000 C   0  0
   37.7270   -5.1240    0.0000 C   0  0
   38.4420   -5.5360    0.0000 C   0  0
   38.4420   -6.3610    0.0000 C   0  0
   37.7270   -6.7740    0.0000 C   0  0
   37.7270   -7.5980    0.0000 C   0  0
   37.0130   -8.0110    0.0000 C   0  0
   36.2980   -7.5980    0.0000 C   0  0
   35.5840   -8.0110    0.0000 C   0  0
   34.8690   -7.5980    0.0000 C   0  0
   34.1550   -8.0110    0.0000 C   0  0
   33.4400   -7.5980    0.0000 C   0  0
   32.7260   -8.0110    0.0000 C   0  0
   32.7260   -8.8360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15030

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.1420  -11.5410    0.0000 C   0  0
   17.4270  -11.9530    0.0000 C   0  0  1  0  0  0
   16.7120  -11.5410    0.0000 C   0  0
   18.8560  -11.9530    0.0000 O   0  0
   15.9980  -11.9530    0.0000 O   0  0
   17.4270  -12.7780    0.0000 O   0  0
   19.5700  -11.5410    0.0000 P   0  0
   19.1580  -10.8260    0.0000 O   0  0
   19.9830  -12.2550    0.0000 O   0  5
   20.2850  -11.1280    0.0000 O   0  0
   20.9990  -11.5410    0.0000 C   0  0
   21.7140  -11.1280    0.0000 C   0  0
   22.4280  -11.5410    0.0000 N   0  3
   22.8410  -10.8260    0.0000 C   0  0
   23.1430  -11.9530    0.0000 C   0  0
   22.0160  -12.2550    0.0000 C   0  0
    4.5660   -9.4780    0.0000 C   0  0
    4.5660  -10.3030    0.0000 C   0  0
    5.2810  -10.7160    0.0000 C   0  0
    5.2810  -11.5410    0.0000 C   0  0
    5.9960  -11.9530    0.0000 C   0  0
    5.9960  -12.7780    0.0000 C   0  0
    6.7100  -13.1910    0.0000 C   0  0
    7.4240  -12.7780    0.0000 C   0  0
    8.1390  -13.1910    0.0000 C   0  0
    8.8530  -12.7780    0.0000 C   0  0
    8.8530  -11.9530    0.0000 C   0  0
    9.5680  -11.5410    0.0000 C   0  0
   10.2820  -11.9530    0.0000 C   0  0
   10.9970  -11.5410    0.0000 C   0  0
   11.7110  -11.9530    0.0000 C   0  0
   12.4260  -11.5410    0.0000 C   0  0
   13.1400  -11.9530    0.0000 C   0  0
   13.8550  -11.5410    0.0000 C   0  0
   14.5690  -11.9530    0.0000 C   0  0
   15.2840  -11.5410    0.0000 C   0  0
   15.2840  -10.7160    0.0000 O   0  0
   22.4280  -18.9660    0.0000 C   0  0
   21.7140  -19.3780    0.0000 C   0  0
   21.7140  -20.2030    0.0000 C   0  0
   20.9990  -20.6160    0.0000 C   0  0
   20.2850  -20.2030    0.0000 C   0  0
   19.5700  -20.6160    0.0000 C   0  0
   18.8560  -20.2030    0.0000 C   0  0
   18.8560  -19.3780    0.0000 C   0  0
   18.1420  -18.9660    0.0000 C   0  0
   18.1420  -18.1410    0.0000 C   0  0
   18.8560  -17.7280    0.0000 C   0  0
   18.8560  -16.9030    0.0000 C   0  0
   19.5700  -16.4910    0.0000 C   0  0
   20.2850  -16.9030    0.0000 C   0  0
   20.9990  -16.4910    0.0000 C   0  0
   20.9990  -15.6660    0.0000 C   0  0
   20.2850  -15.2530    0.0000 C   0  0
   19.5700  -15.6660    0.0000 C   0  0
   18.8560  -15.2530    0.0000 C   0  0
   18.8560  -14.4280    0.0000 C   0  0
   18.1420  -14.0160    0.0000 C   0  0
   18.1420  -13.1910    0.0000 C   0  0
   18.8560  -12.7780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08354

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15031

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   31.4150  -15.9000    0.0000 C   0  0
   31.4150  -16.7250    0.0000 C   0  0  1  0  0  0
   30.7010  -17.1370    0.0000 C   0  0
   32.1300  -15.4870    0.0000 O   0  0
   29.9860  -16.7250    0.0000 O   0  0
   32.1300  -17.1370    0.0000 O   0  0
   32.1300  -14.6620    0.0000 P   0  0
   31.3040  -14.6620    0.0000 O   0  0
   32.9540  -14.6620    0.0000 O   0  5
   32.1300  -13.8370    0.0000 O   0  0
   32.8440  -13.4250    0.0000 C   0  0
   32.8440  -12.6000    0.0000 C   0  0
   33.5580  -12.1870    0.0000 N   0  3
   33.9710  -12.9020    0.0000 C   0  0
   33.1460  -11.4730    0.0000 C   0  0
   34.2730  -11.7750    0.0000 C   0  0
   25.6990  -21.6750    0.0000 C   0  0
   25.6990  -20.8500    0.0000 C   0  0
   24.9850  -20.4370    0.0000 C   0  0
   24.9850  -19.6120    0.0000 C   0  0
   24.2700  -19.2000    0.0000 C   0  0
   23.5560  -19.6120    0.0000 C   0  0
   22.8410  -19.2000    0.0000 C   0  0
   22.8410  -18.3750    0.0000 C   0  0
   22.1270  -17.9620    0.0000 C   0  0
   22.1270  -17.1370    0.0000 C   0  0
   22.8410  -16.7250    0.0000 C   0  0
   23.5560  -17.1370    0.0000 C   0  0
   24.2700  -16.7250    0.0000 C   0  0
   24.9850  -17.1370    0.0000 C   0  0
   25.6990  -16.7250    0.0000 C   0  0
   26.4140  -17.1370    0.0000 C   0  0
   27.1280  -16.7250    0.0000 C   0  0
   27.8430  -17.1370    0.0000 C   0  0
   28.5570  -16.7250    0.0000 C   0  0
   29.2720  -17.1370    0.0000 C   0  0
   29.2720  -17.9620    0.0000 O   0  0
   49.2770  -17.1370    0.0000 C   0  0
   48.5620  -16.7250    0.0000 C   0  0
   47.8480  -17.1370    0.0000 C   0  0
   47.1330  -16.7250    0.0000 C   0  0
   46.4190  -17.1370    0.0000 C   0  0
   45.7040  -16.7250    0.0000 C   0  0
   44.9900  -17.1370    0.0000 C   0  0
   44.2760  -16.7250    0.0000 C   0  0
   43.5610  -17.1370    0.0000 C   0  0
   42.8470  -16.7250    0.0000 C   0  0
   42.1320  -17.1370    0.0000 C   0  0
   41.4180  -16.7250    0.0000 C   0  0
   40.7030  -17.1370    0.0000 C   0  0
   39.9890  -16.7250    0.0000 C   0  0
   39.2740  -17.1370    0.0000 C   0  0
   38.5600  -16.7250    0.0000 C   0  0
   37.8450  -17.1370    0.0000 C   0  0
   37.1310  -16.7250    0.0000 C   0  0
   36.4160  -17.1370    0.0000 C   0  0
   35.7020  -16.7250    0.0000 C   0  0
   34.9870  -17.1370    0.0000 C   0  0
   34.2730  -16.7250    0.0000 C   0  0
   33.5580  -17.1370    0.0000 C   0  0
   32.8440  -16.7250    0.0000 C   0  0
   32.8440  -15.9000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/24:0)

> <Source_Id>
HMDB08355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15032

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   31.3720   -8.1560    0.0000 C   0  0
   31.3720   -7.3310    0.0000 C   0  0  1  0  0  0
   30.6570   -6.9180    0.0000 C   0  0
   30.6570   -8.5680    0.0000 O   0  0
   29.9430   -7.3310    0.0000 O   0  0
   32.0860   -6.9180    0.0000 O   0  0
   30.6570   -9.3930    0.0000 P   0  0
   31.4820   -9.3930    0.0000 O   0  0
   29.8320   -9.3930    0.0000 O   0  5
   30.6570  -10.2180    0.0000 O   0  0
   29.9430  -10.6310    0.0000 C   0  0
   29.9430  -11.4560    0.0000 C   0  0
   29.2280  -11.8680    0.0000 N   0  3
   28.8160  -11.1540    0.0000 C   0  0
   29.6410  -12.5830    0.0000 C   0  0
   28.5140  -12.2810    0.0000 C   0  0
   24.2270   -9.8060    0.0000 C   0  0
   23.5120   -9.3930    0.0000 C   0  0
   22.7980   -9.8060    0.0000 C   0  0
   22.0840   -9.3930    0.0000 C   0  0
   21.3690   -9.8060    0.0000 C   0  0
   20.6540   -9.3930    0.0000 C   0  0
   20.6540   -8.5680    0.0000 C   0  0
   21.3690   -8.1560    0.0000 C   0  0
   21.3690   -7.3310    0.0000 C   0  0
   22.0840   -6.9180    0.0000 C   0  0
   22.7980   -7.3310    0.0000 C   0  0
   23.5120   -6.9180    0.0000 C   0  0
   24.2270   -7.3310    0.0000 C   0  0
   24.9410   -6.9180    0.0000 C   0  0
   25.6560   -7.3310    0.0000 C   0  0
   26.3700   -6.9180    0.0000 C   0  0
   27.0850   -7.3310    0.0000 C   0  0
   27.7990   -6.9180    0.0000 C   0  0
   28.5140   -7.3310    0.0000 C   0  0
   29.2280   -6.9180    0.0000 C   0  0
   29.2280   -6.0930    0.0000 O   0  0
   40.6600   -1.9680    0.0000 C   0  0
   41.3740   -2.3810    0.0000 C   0  0
   41.3740   -3.2060    0.0000 C   0  0
   42.0890   -3.6180    0.0000 C   0  0
   42.0890   -4.4430    0.0000 C   0  0
   42.8030   -4.8560    0.0000 C   0  0
   42.8030   -5.6810    0.0000 C   0  0
   43.5180   -6.0930    0.0000 C   0  0
   43.5180   -6.9180    0.0000 C   0  0
   42.8030   -7.3310    0.0000 C   0  0
   42.0890   -6.9180    0.0000 C   0  0
   41.3740   -7.3310    0.0000 C   0  0
   40.6600   -6.9180    0.0000 C   0  0
   39.9450   -7.3310    0.0000 C   0  0
   39.2310   -6.9180    0.0000 C   0  0
   38.5160   -7.3310    0.0000 C   0  0
   37.8020   -6.9180    0.0000 C   0  0
   37.0870   -7.3310    0.0000 C   0  0
   36.3730   -6.9180    0.0000 C   0  0
   35.6580   -7.3310    0.0000 C   0  0
   34.9440   -6.9180    0.0000 C   0  0
   34.2300   -7.3310    0.0000 C   0  0
   33.5150   -6.9180    0.0000 C   0  0
   32.8000   -7.3310    0.0000 C   0  0
   32.8000   -8.1560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/24:1(15Z))

> <Source_Id>
HMDB08356

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15033

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.4040  -11.0850    0.0000 C   0  0
   16.6900  -11.4980    0.0000 C   0  0
   15.9750  -11.0850    0.0000 C   0  0
   18.1180  -11.4980    0.0000 O   0  0
   15.2610  -11.4980    0.0000 O   0  0
   16.6900  -12.3230    0.0000 O   0  0
   18.8330  -11.0850    0.0000 P   0  0
   19.2460  -11.8000    0.0000 O   0  0
   18.4200  -10.3710    0.0000 O   0  5
   19.5480  -10.6730    0.0000 O   0  0
   20.2620  -11.0850    0.0000 C   0  0
   20.9760  -10.6730    0.0000 C   0  0
   21.6910  -11.0850    0.0000 N   0  3
   22.1030  -10.3710    0.0000 C   0  0
   22.4050  -11.4980    0.0000 C   0  0
   21.2780  -11.8000    0.0000 C   0  0
    9.5450  -13.9730    0.0000 C   0  0
    8.8300  -13.5600    0.0000 C   0  0
    8.1160  -13.9730    0.0000 C   0  0
    7.4020  -13.5600    0.0000 C   0  0
    6.6870  -13.9730    0.0000 C   0  0
    5.9720  -13.5600    0.0000 C   0  0
    5.9720  -12.7350    0.0000 C   0  0
    6.6870  -12.3230    0.0000 C   0  0
    6.6870  -11.4980    0.0000 C   0  0
    7.4020  -11.0850    0.0000 C   0  0
    8.1160  -11.4980    0.0000 C   0  0
    8.8300  -11.0850    0.0000 C   0  0
    9.5450  -11.4980    0.0000 C   0  0
   10.2590  -11.0850    0.0000 C   0  0
   10.9740  -11.4980    0.0000 C   0  0
   11.6880  -11.0850    0.0000 C   0  0
   12.4030  -11.4980    0.0000 C   0  0
   13.1170  -11.0850    0.0000 C   0  0
   13.8320  -11.4980    0.0000 C   0  0
   14.5460  -11.0850    0.0000 C   0  0
   14.5460  -10.2600    0.0000 O   0  0
   15.9750  -12.7350    0.0000 C   0  0
   15.9750  -13.5600    0.0000 C   0  0
   16.6900  -13.9730    0.0000 C   0  0
   16.6900  -14.7980    0.0000 C   0  0
   17.4040  -15.2100    0.0000 C   0  0
   17.4040  -16.0350    0.0000 C   0  0
   18.1180  -16.4480    0.0000 C   0  0
   18.1180  -17.2730    0.0000 C   0  0
   18.8330  -17.6850    0.0000 C   0  0
   18.8330  -18.5100    0.0000 C   0  0
   19.5480  -18.9230    0.0000 C   0  0
   19.5480  -19.7480    0.0000 C   0  0
   20.2620  -20.1600    0.0000 C   0  0
   20.2620  -20.9850    0.0000 C   0  0
   20.9760  -21.3980    0.0000 C   0  0
   20.9760  -22.2230    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/dm16:0)

> <Source_Id>
HMDB08357

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15034

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.1400  -11.9170    0.0000 C   0  0
   19.4250  -12.3300    0.0000 C   0  0
   18.7110  -11.9170    0.0000 C   0  0
   20.8540  -12.3300    0.0000 O   0  0
   17.9960  -12.3300    0.0000 O   0  0
   19.4250  -13.1550    0.0000 O   0  0
   21.5680  -11.9170    0.0000 P   0  0
   21.9810  -12.6320    0.0000 O   0  0
   21.1560  -11.2030    0.0000 O   0  5
   22.2830  -11.5050    0.0000 O   0  0
   22.9970  -11.9170    0.0000 C   0  0
   23.7120  -11.5050    0.0000 C   0  0
   24.4260  -11.9170    0.0000 N   0  3
   24.8390  -11.2030    0.0000 C   0  0
   25.1410  -12.3300    0.0000 C   0  0
   24.0140  -12.6320    0.0000 C   0  0
   12.2800  -14.8050    0.0000 C   0  0
   11.5660  -14.3920    0.0000 C   0  0
   10.8510  -14.8050    0.0000 C   0  0
   10.1370  -14.3920    0.0000 C   0  0
    9.4220  -14.8050    0.0000 C   0  0
    8.7080  -14.3920    0.0000 C   0  0
    8.7080  -13.5670    0.0000 C   0  0
    9.4220  -13.1550    0.0000 C   0  0
    9.4220  -12.3300    0.0000 C   0  0
   10.1370  -11.9170    0.0000 C   0  0
   10.8510  -12.3300    0.0000 C   0  0
   11.5660  -11.9170    0.0000 C   0  0
   12.2800  -12.3300    0.0000 C   0  0
   12.9950  -11.9170    0.0000 C   0  0
   13.7090  -12.3300    0.0000 C   0  0
   14.4240  -11.9170    0.0000 C   0  0
   15.1380  -12.3300    0.0000 C   0  0
   15.8530  -11.9170    0.0000 C   0  0
   16.5670  -12.3300    0.0000 C   0  0
   17.2820  -11.9170    0.0000 C   0  0
   17.2820  -11.0920    0.0000 O   0  0
   18.7110  -13.5670    0.0000 C   0  0
   18.7110  -14.3920    0.0000 C   0  0
   19.4250  -14.8050    0.0000 C   0  0
   19.4250  -15.6300    0.0000 C   0  0
   20.1400  -16.0420    0.0000 C   0  0
   20.1400  -16.8670    0.0000 C   0  0
   20.8540  -17.2800    0.0000 C   0  0
   20.8540  -18.1050    0.0000 C   0  0
   21.5680  -18.5170    0.0000 C   0  0
   21.5680  -19.3420    0.0000 C   0  0
   22.2830  -19.7550    0.0000 C   0  0
   22.2830  -20.5800    0.0000 C   0  0
   22.9970  -20.9920    0.0000 C   0  0
   22.9970  -21.8170    0.0000 C   0  0
   23.7120  -22.2300    0.0000 C   0  0
   23.7120  -23.0550    0.0000 C   0  0
   24.4260  -23.4670    0.0000 C   0  0
   24.4260  -24.2920    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/dm18:0)

> <Source_Id>
HMDB08358

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15035

> <Molecular_Formula>
C46H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.629841

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.6840  -11.6150    0.0000 C   0  0
   15.9690  -12.0280    0.0000 C   0  0
   15.2550  -11.6150    0.0000 C   0  0
   17.3980  -12.0280    0.0000 O   0  0
   14.5400  -12.0280    0.0000 O   0  0
   15.9690  -12.8530    0.0000 O   0  0
   18.1120  -11.6150    0.0000 P   0  0
   18.5250  -12.3300    0.0000 O   0  0
   17.7000  -10.9010    0.0000 O   0  5
   18.8270  -11.2030    0.0000 O   0  0
   19.5410  -11.6150    0.0000 C   0  0
   20.2560  -11.2030    0.0000 C   0  0
   20.9700  -11.6150    0.0000 N   0  3
   21.3830  -10.9010    0.0000 C   0  0
   21.6850  -12.0280    0.0000 C   0  0
   20.5580  -12.3300    0.0000 C   0  0
    8.8240  -14.5030    0.0000 C   0  0
    8.1100  -14.0900    0.0000 C   0  0
    7.3950  -14.5030    0.0000 C   0  0
    6.6810  -14.0900    0.0000 C   0  0
    5.9660  -14.5030    0.0000 C   0  0
    5.2520  -14.0900    0.0000 C   0  0
    5.2520  -13.2650    0.0000 C   0  0
    5.9660  -12.8530    0.0000 C   0  0
    5.9660  -12.0280    0.0000 C   0  0
    6.6810  -11.6150    0.0000 C   0  0
    7.3950  -12.0280    0.0000 C   0  0
    8.1100  -11.6150    0.0000 C   0  0
    8.8240  -12.0280    0.0000 C   0  0
    9.5390  -11.6150    0.0000 C   0  0
   10.2530  -12.0280    0.0000 C   0  0
   10.9680  -11.6150    0.0000 C   0  0
   11.6820  -12.0280    0.0000 C   0  0
   12.3970  -11.6150    0.0000 C   0  0
   13.1110  -12.0280    0.0000 C   0  0
   13.8260  -11.6150    0.0000 C   0  0
   13.8260  -10.7900    0.0000 O   0  0
   15.2550  -13.2650    0.0000 C   0  0
   15.2550  -14.0900    0.0000 C   0  0
   15.9690  -14.5030    0.0000 C   0  0
   16.6840  -14.0900    0.0000 C   0  0
   17.3980  -14.5030    0.0000 C   0  0
   18.1120  -14.0900    0.0000 C   0  0
   18.8270  -14.5030    0.0000 C   0  0
   19.5410  -14.0900    0.0000 C   0  0
   20.2560  -14.5030    0.0000 C   0  0
   20.9700  -14.0900    0.0000 C   0  0
   21.6850  -14.5030    0.0000 C   0  0
   21.6850  -15.3280    0.0000 C   0  0
   20.9700  -15.7400    0.0000 C   0  0
   20.2560  -15.3280    0.0000 C   0  0
   19.5410  -15.7400    0.0000 C   0  0
   18.8270  -15.3280    0.0000 C   0  0
   18.1120  -15.7400    0.0000 C   0  0
   17.3980  -15.3280    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/dm18:1(11Z))

> <Source_Id>
HMDB08359

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15036

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.3840  -11.9770    0.0000 C   0  0
   16.6700  -12.3900    0.0000 C   0  0
   15.9550  -11.9770    0.0000 C   0  0
   18.0990  -12.3900    0.0000 O   0  0
   15.2410  -12.3900    0.0000 O   0  0
   16.6700  -13.2150    0.0000 O   0  0
   18.8130  -11.9770    0.0000 P   0  0
   19.2260  -12.6920    0.0000 O   0  0
   18.4010  -11.2630    0.0000 O   0  5
   19.5280  -11.5650    0.0000 O   0  0
   20.2420  -11.9770    0.0000 C   0  0
   20.9570  -11.5650    0.0000 C   0  0
   21.6710  -11.9770    0.0000 N   0  3
   22.0840  -11.2630    0.0000 C   0  0
   22.3860  -12.3900    0.0000 C   0  0
   21.2590  -12.6920    0.0000 C   0  0
    9.5250  -14.8650    0.0000 C   0  0
    8.8110  -14.4520    0.0000 C   0  0
    8.0960  -14.8650    0.0000 C   0  0
    7.3820  -14.4520    0.0000 C   0  0
    6.6670  -14.8650    0.0000 C   0  0
    5.9530  -14.4520    0.0000 C   0  0
    5.9530  -13.6270    0.0000 C   0  0
    6.6670  -13.2150    0.0000 C   0  0
    6.6670  -12.3900    0.0000 C   0  0
    7.3820  -11.9770    0.0000 C   0  0
    8.0960  -12.3900    0.0000 C   0  0
    8.8110  -11.9770    0.0000 C   0  0
    9.5250  -12.3900    0.0000 C   0  0
   10.2400  -11.9770    0.0000 C   0  0
   10.9540  -12.3900    0.0000 C   0  0
   11.6690  -11.9770    0.0000 C   0  0
   12.3830  -12.3900    0.0000 C   0  0
   13.0980  -11.9770    0.0000 C   0  0
   13.8120  -12.3900    0.0000 C   0  0
   14.5260  -11.9770    0.0000 C   0  0
   14.5260  -11.1520    0.0000 O   0  0
   15.9550  -13.6270    0.0000 C   0  0
   15.9550  -14.4520    0.0000 C   0  0
   16.6700  -14.8650    0.0000 C   0  0
   17.3840  -14.4520    0.0000 C   0  0
   18.0990  -14.8650    0.0000 C   0  0
   18.8130  -14.4520    0.0000 C   0  0
   19.5280  -14.8650    0.0000 C   0  0
   20.2420  -14.4520    0.0000 C   0  0
   20.9570  -14.8650    0.0000 C   0  0
   20.9570  -15.6900    0.0000 C   0  0
   20.2420  -16.1020    0.0000 C   0  0
   19.5280  -15.6900    0.0000 C   0  0
   18.8130  -16.1020    0.0000 C   0  0
   18.0990  -15.6900    0.0000 C   0  0
   17.3840  -16.1020    0.0000 C   0  0
   16.6700  -15.6900    0.0000 C   0  0
   15.9550  -16.1020    0.0000 C   0  0
   15.2410  -15.6900    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:2(11Z,14Z)/dm18:1(9Z))

> <Source_Id>
HMDB08360

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:2(11Z,14Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15037

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   15.8350    3.5990    0.0000 C   0  0
   15.1210    3.1870    0.0000 C   0  0  1  0  0  0
   15.1210    2.3620    0.0000 C   0  0
   16.5500    3.1870    0.0000 O   0  0
   15.8350    1.9490    0.0000 O   0  0
   14.4060    3.5990    0.0000 O   0  0
   17.2640    3.5990    0.0000 P   0  0
   17.6760    2.8850    0.0000 O   0  0
   16.8520    4.3140    0.0000 O   0  5
   17.9780    4.0120    0.0000 O   0  0
   18.6930    3.5990    0.0000 C   0  0
   19.4070    4.0120    0.0000 C   0  0
   20.1220    3.5990    0.0000 N   0  3
   20.5340    4.3140    0.0000 C   0  0
   20.8360    3.1870    0.0000 C   0  0
   19.7090    2.8850    0.0000 C   0  0
   24.4090   -5.4760    0.0000 C   0  0
   23.6940   -5.0630    0.0000 C   0  0
   23.6940   -4.2380    0.0000 C   0  0
   22.9800   -3.8260    0.0000 C   0  0
   22.9800   -3.0010    0.0000 C   0  0
   22.2650   -2.5880    0.0000 C   0  0
   22.2650   -1.7630    0.0000 C   0  0
   21.5510   -1.3510    0.0000 C   0  0
   21.5510   -0.5260    0.0000 C   0  0
   20.8360   -0.1130    0.0000 C   0  0
   20.1220   -0.5260    0.0000 C   0  0
   20.1220   -1.3510    0.0000 C   0  0
   19.4070   -1.7630    0.0000 C   0  0
   18.6930   -1.3510    0.0000 C   0  0
   17.9780   -1.7630    0.0000 C   0  0
   17.2640   -1.3510    0.0000 C   0  0
   17.2640   -0.5260    0.0000 C   0  0
   16.5500   -0.1130    0.0000 C   0  0
   16.5500    0.7120    0.0000 C   0  0
   15.8350    1.1240    0.0000 C   0  0
   15.1210    0.7120    0.0000 O   0  0
    4.4040    3.5990    0.0000 C   0  0
    5.1180    3.1870    0.0000 C   0  0
    5.8320    3.5990    0.0000 C   0  0
    6.5470    3.1870    0.0000 C   0  0
    7.2610    3.5990    0.0000 C   0  0
    7.9760    3.1870    0.0000 C   0  0
    8.6900    3.5990    0.0000 C   0  0
    9.4050    3.1870    0.0000 C   0  0
   10.1190    3.5990    0.0000 C   0  0
   10.8340    3.1870    0.0000 C   0  0
   11.5480    3.5990    0.0000 C   0  0
   12.2630    3.1870    0.0000 C   0  0
   12.9770    3.5990    0.0000 C   0  0
   13.6920    3.1870    0.0000 C   0  0
   13.6920    2.3620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/14:0)

> <Source_Id>
HMDB08361

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15038

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.7170  -14.4090    0.0000 C   0  0
   17.0030  -13.9970    0.0000 C   0  0  1  0  0  0
   17.0030  -13.1720    0.0000 C   0  0
   18.4320  -13.9970    0.0000 O   0  0
   16.2880  -12.7590    0.0000 O   0  0
   16.2880  -14.4090    0.0000 O   0  0
   19.1460  -14.4090    0.0000 P   0  0
   18.7340  -15.1240    0.0000 O   0  0
   19.5590  -13.6950    0.0000 O   0  5
   19.8610  -14.8220    0.0000 O   0  0
   20.5750  -14.4090    0.0000 C   0  0
   21.2900  -14.8220    0.0000 C   0  0
   22.0040  -14.4090    0.0000 N   0  3
   22.4170  -15.1240    0.0000 C   0  0
   22.7190  -13.9970    0.0000 C   0  0
   21.5920  -13.6950    0.0000 C   0  0
   19.8610   -6.5720    0.0000 C   0  0
   19.1460   -6.9840    0.0000 C   0  0
   18.4320   -6.5720    0.0000 C   0  0
   17.7170   -6.9840    0.0000 C   0  0
   17.0030   -6.5720    0.0000 C   0  0
   16.2880   -6.9840    0.0000 C   0  0
   15.5740   -6.5720    0.0000 C   0  0
   14.8600   -6.9840    0.0000 C   0  0
   14.1450   -6.5720    0.0000 C   0  0
   13.4310   -6.9840    0.0000 C   0  0
   13.4310   -7.8090    0.0000 C   0  0
   12.7160   -8.2220    0.0000 C   0  0
   12.7160   -9.0470    0.0000 C   0  0
   13.4310   -9.4590    0.0000 C   0  0
   14.1450   -9.0470    0.0000 C   0  0
   14.8600   -9.4590    0.0000 C   0  0
   14.8600  -10.2840    0.0000 C   0  0
   15.5740  -10.6970    0.0000 C   0  0
   15.5740  -11.5220    0.0000 C   0  0
   16.2880  -11.9340    0.0000 C   0  0
   17.0030  -11.5220    0.0000 O   0  0
    7.0000  -15.6470    0.0000 C   0  0
    7.7150  -15.2340    0.0000 C   0  0
    8.4290  -15.6470    0.0000 C   0  0
    9.1440  -15.2340    0.0000 C   0  0
    9.8580  -15.6470    0.0000 C   0  0
   10.5730  -15.2340    0.0000 C   0  0
   10.5730  -14.4090    0.0000 C   0  0
   11.2870  -13.9970    0.0000 C   0  0
   12.0020  -14.4090    0.0000 C   0  0
   12.7160  -13.9970    0.0000 C   0  0
   13.4310  -14.4090    0.0000 C   0  0
   14.1450  -13.9970    0.0000 C   0  0
   14.8600  -14.4090    0.0000 C   0  0
   15.5740  -13.9970    0.0000 C   0  0
   15.5740  -13.1720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/14:1(9Z))

> <Source_Id>
HMDB08362

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15039

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.1490  -16.4730    0.0000 C   0  0
   18.4350  -16.0610    0.0000 C   0  0  1  0  0  0
   18.4350  -15.2360    0.0000 C   0  0
   19.8640  -16.0610    0.0000 O   0  0
   17.7200  -14.8230    0.0000 O   0  0
   17.7200  -16.4730    0.0000 O   0  0
   20.5780  -16.4730    0.0000 P   0  0
   20.9910  -15.7590    0.0000 O   0  0
   20.1660  -17.1880    0.0000 O   0  5
   21.2930  -16.8860    0.0000 O   0  0
   22.0070  -16.4730    0.0000 C   0  0
   22.7220  -16.8860    0.0000 C   0  0
   23.4360  -16.4730    0.0000 N   0  3
   23.8490  -17.1880    0.0000 C   0  0
   24.1510  -16.0610    0.0000 C   0  0
   23.0240  -15.7590    0.0000 C   0  0
    9.1470   -7.3980    0.0000 C   0  0
    9.8610   -7.8100    0.0000 C   0  0
    9.8610   -8.6360    0.0000 C   0  0
   10.5760   -9.0480    0.0000 C   0  0
   10.5760   -9.8730    0.0000 C   0  0
   11.2900  -10.2860    0.0000 C   0  0
   11.2900  -11.1100    0.0000 C   0  0
   12.0050  -11.5230    0.0000 C   0  0
   12.0050  -12.3480    0.0000 C   0  0
   12.7190  -12.7600    0.0000 C   0  0
   13.4340  -12.3480    0.0000 C   0  0
   13.4340  -11.5230    0.0000 C   0  0
   14.1480  -11.1100    0.0000 C   0  0
   14.8630  -11.5230    0.0000 C   0  0
   15.5770  -11.1100    0.0000 C   0  0
   16.2920  -11.5230    0.0000 C   0  0
   16.2920  -12.3480    0.0000 C   0  0
   17.0060  -12.7600    0.0000 C   0  0
   17.0060  -13.5860    0.0000 C   0  0
   17.7200  -13.9980    0.0000 C   0  0
   18.4350  -13.5860    0.0000 O   0  0
    7.0030  -16.0610    0.0000 C   0  0
    7.7180  -16.4730    0.0000 C   0  0
    8.4320  -16.0610    0.0000 C   0  0
    9.1470  -16.4730    0.0000 C   0  0
    9.8610  -16.0610    0.0000 C   0  0
   10.5760  -16.4730    0.0000 C   0  0
   11.2900  -16.0610    0.0000 C   0  0
   12.0050  -16.4730    0.0000 C   0  0
   12.7190  -16.0610    0.0000 C   0  0
   13.4340  -16.4730    0.0000 C   0  0
   14.1480  -16.0610    0.0000 C   0  0
   14.8630  -16.4730    0.0000 C   0  0
   15.5770  -16.0610    0.0000 C   0  0
   16.2920  -16.4730    0.0000 C   0  0
   17.0060  -16.0610    0.0000 C   0  0
   17.0060  -15.2360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/15:0)

> <Source_Id>
HMDB08363

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15040

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.7600   -2.3590    0.0000 C   0  0
   15.0450   -2.7720    0.0000 C   0  0  1  0  0  0
   15.0450   -3.5970    0.0000 C   0  0
   16.4740   -2.7720    0.0000 O   0  0
   15.7600   -4.0090    0.0000 O   0  0
   14.3310   -2.3590    0.0000 O   0  0
   17.1890   -2.3590    0.0000 P   0  0
   17.6010   -3.0740    0.0000 O   0  0
   16.7760   -1.6450    0.0000 O   0  5
   17.9030   -1.9470    0.0000 O   0  0
   18.6180   -2.3590    0.0000 C   0  0
   19.3320   -1.9470    0.0000 C   0  0
   20.0460   -2.3590    0.0000 N   0  3
   20.4590   -1.6450    0.0000 C   0  0
   20.7610   -2.7720    0.0000 C   0  0
   19.6340   -3.0740    0.0000 C   0  0
   24.3330  -11.4340    0.0000 C   0  0
   23.6190  -11.0220    0.0000 C   0  0
   23.6190  -10.1970    0.0000 C   0  0
   22.9040   -9.7840    0.0000 C   0  0
   22.9040   -8.9590    0.0000 C   0  0
   22.1900   -8.5470    0.0000 C   0  0
   22.1900   -7.7220    0.0000 C   0  0
   21.4750   -7.3090    0.0000 C   0  0
   21.4750   -6.4840    0.0000 C   0  0
   20.7610   -6.0720    0.0000 C   0  0
   20.0460   -6.4840    0.0000 C   0  0
   20.0460   -7.3090    0.0000 C   0  0
   19.3320   -7.7220    0.0000 C   0  0
   18.6180   -7.3090    0.0000 C   0  0
   17.9030   -7.7220    0.0000 C   0  0
   17.1890   -7.3090    0.0000 C   0  0
   17.1890   -6.4840    0.0000 C   0  0
   16.4740   -6.0720    0.0000 C   0  0
   16.4740   -5.2470    0.0000 C   0  0
   15.7600   -4.8340    0.0000 C   0  0
   15.0450   -5.2470    0.0000 O   0  0
    2.8990   -2.3590    0.0000 C   0  0
    3.6140   -2.7720    0.0000 C   0  0
    4.3280   -2.3590    0.0000 C   0  0
    5.0430   -2.7720    0.0000 C   0  0
    5.7570   -2.3590    0.0000 C   0  0
    6.4720   -2.7720    0.0000 C   0  0
    7.1860   -2.3590    0.0000 C   0  0
    7.9000   -2.7720    0.0000 C   0  0
    8.6150   -2.3590    0.0000 C   0  0
    9.3290   -2.7720    0.0000 C   0  0
   10.0440   -2.3590    0.0000 C   0  0
   10.7580   -2.7720    0.0000 C   0  0
   11.4730   -2.3590    0.0000 C   0  0
   12.1870   -2.7720    0.0000 C   0  0
   12.9020   -2.3590    0.0000 C   0  0
   13.6160   -2.7720    0.0000 C   0  0
   13.6160   -3.5970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/16:0)

> <Source_Id>
HMDB08364

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15041

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   17.7550  -12.8700    0.0000 C   0  0
   17.0400  -12.4570    0.0000 C   0  0  1  0  0  0
   17.0400  -11.6320    0.0000 C   0  0
   18.4690  -12.4570    0.0000 O   0  0
   16.3260  -11.2200    0.0000 O   0  0
   16.3260  -12.8700    0.0000 O   0  0
   19.1840  -12.8700    0.0000 P   0  0
   19.5960  -12.1550    0.0000 O   0  0
   18.7710  -13.5840    0.0000 O   0  5
   19.8980  -13.2820    0.0000 O   0  0
   20.6130  -12.8700    0.0000 C   0  0
   21.3270  -13.2820    0.0000 C   0  0
   22.0420  -12.8700    0.0000 N   0  3
   22.4540  -13.5840    0.0000 C   0  0
   22.7560  -12.4570    0.0000 C   0  0
   21.6290  -12.1550    0.0000 C   0  0
   19.8980   -5.0320    0.0000 C   0  0
   19.1840   -5.4450    0.0000 C   0  0
   18.4690   -5.0320    0.0000 C   0  0
   17.7550   -5.4450    0.0000 C   0  0
   17.0400   -5.0320    0.0000 C   0  0
   16.3260   -5.4450    0.0000 C   0  0
   15.6120   -5.0320    0.0000 C   0  0
   14.8970   -5.4450    0.0000 C   0  0
   14.1830   -5.0320    0.0000 C   0  0
   13.4680   -5.4450    0.0000 C   0  0
   13.4680   -6.2700    0.0000 C   0  0
   12.7540   -6.6820    0.0000 C   0  0
   12.7540   -7.5070    0.0000 C   0  0
   13.4680   -7.9200    0.0000 C   0  0
   14.1830   -7.5070    0.0000 C   0  0
   14.8970   -7.9200    0.0000 C   0  0
   14.8970   -8.7450    0.0000 C   0  0
   15.6120   -9.1570    0.0000 C   0  0
   15.6120   -9.9820    0.0000 C   0  0
   16.3260  -10.3950    0.0000 C   0  0
   17.0400   -9.9820    0.0000 O   0  0
    5.6090  -14.1070    0.0000 C   0  0
    6.3230  -13.6950    0.0000 C   0  0
    7.0380  -14.1070    0.0000 C   0  0
    7.7520  -13.6950    0.0000 C   0  0
    8.4670  -14.1070    0.0000 C   0  0
    9.1810  -13.6950    0.0000 C   0  0
    9.1810  -12.8700    0.0000 C   0  0
    9.8960  -12.4570    0.0000 C   0  0
   10.6100  -12.8700    0.0000 C   0  0
   11.3250  -12.4570    0.0000 C   0  0
   12.0390  -12.8700    0.0000 C   0  0
   12.7540  -12.4570    0.0000 C   0  0
   13.4680  -12.8700    0.0000 C   0  0
   14.1830  -12.4570    0.0000 C   0  0
   14.8970  -12.8700    0.0000 C   0  0
   15.6120  -12.4570    0.0000 C   0  0
   15.6120  -11.6320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/16:1(9Z))

> <Source_Id>
HMDB08365

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15042

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   16.6020   -2.4390    0.0000 C   0  0
   15.8880   -2.8520    0.0000 C   0  0  1  0  0  0
   15.8880   -3.6770    0.0000 C   0  0
   17.3160   -2.8520    0.0000 O   0  0
   16.6020   -4.0890    0.0000 O   0  0
   15.1730   -2.4390    0.0000 O   0  0
   18.0310   -2.4390    0.0000 P   0  0
   18.4440   -3.1540    0.0000 O   0  0
   17.6180   -1.7250    0.0000 O   0  5
   18.7450   -2.0270    0.0000 O   0  0
   19.4600   -2.4390    0.0000 C   0  0
   20.1740   -2.0270    0.0000 C   0  0
   20.8890   -2.4390    0.0000 N   0  3
   21.3010   -1.7250    0.0000 C   0  0
   21.6030   -2.8520    0.0000 C   0  0
   20.4760   -3.1540    0.0000 C   0  0
   25.1760  -11.5140    0.0000 C   0  0
   24.4610  -11.1020    0.0000 C   0  0
   24.4610  -10.2770    0.0000 C   0  0
   23.7470   -9.8640    0.0000 C   0  0
   23.7470   -9.0390    0.0000 C   0  0
   23.0320   -8.6270    0.0000 C   0  0
   23.0320   -7.8020    0.0000 C   0  0
   22.3180   -7.3890    0.0000 C   0  0
   22.3180   -6.5640    0.0000 C   0  0
   21.6030   -6.1520    0.0000 C   0  0
   20.8890   -6.5640    0.0000 C   0  0
   20.8890   -7.3890    0.0000 C   0  0
   20.1740   -7.8020    0.0000 C   0  0
   19.4600   -7.3890    0.0000 C   0  0
   18.7450   -7.8020    0.0000 C   0  0
   18.0310   -7.3890    0.0000 C   0  0
   18.0310   -6.5640    0.0000 C   0  0
   17.3160   -6.1520    0.0000 C   0  0
   17.3160   -5.3270    0.0000 C   0  0
   16.6020   -4.9140    0.0000 C   0  0
   15.8880   -5.3270    0.0000 O   0  0
    2.3130   -2.4390    0.0000 C   0  0
    3.0270   -2.8520    0.0000 C   0  0
    3.7420   -2.4390    0.0000 C   0  0
    4.4560   -2.8520    0.0000 C   0  0
    5.1700   -2.4390    0.0000 C   0  0
    5.8850   -2.8520    0.0000 C   0  0
    6.5990   -2.4390    0.0000 C   0  0
    7.3140   -2.8520    0.0000 C   0  0
    8.0280   -2.4390    0.0000 C   0  0
    8.7430   -2.8520    0.0000 C   0  0
    9.4570   -2.4390    0.0000 C   0  0
   10.1720   -2.8520    0.0000 C   0  0
   10.8860   -2.4390    0.0000 C   0  0
   11.6010   -2.8520    0.0000 C   0  0
   12.3150   -2.4390    0.0000 C   0  0
   13.0300   -2.8520    0.0000 C   0  0
   13.7440   -2.4390    0.0000 C   0  0
   14.4590   -2.8520    0.0000 C   0  0
   14.4590   -3.6770    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:0)

> <Source_Id>
HMDB08366

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15043

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.8150  -14.0200    0.0000 C   0  0
   17.1010  -13.6080    0.0000 C   0  0  1  0  0  0
   17.1010  -12.7820    0.0000 C   0  0
   18.5300  -13.6080    0.0000 O   0  0
   16.3860  -12.3700    0.0000 O   0  0
   16.3860  -14.0200    0.0000 O   0  0
   19.2440  -14.0200    0.0000 P   0  0
   19.6570  -13.3060    0.0000 O   0  0
   18.8320  -14.7340    0.0000 O   0  5
   19.9590  -14.4320    0.0000 O   0  0
   20.6730  -14.0200    0.0000 C   0  0
   21.3880  -14.4320    0.0000 C   0  0
   22.1020  -14.0200    0.0000 N   0  3
   22.5140  -14.7340    0.0000 C   0  0
   22.8160  -13.6080    0.0000 C   0  0
   21.6900  -13.3060    0.0000 C   0  0
   19.9590   -6.1820    0.0000 C   0  0
   19.2440   -6.5950    0.0000 C   0  0
   18.5300   -6.1820    0.0000 C   0  0
   17.8150   -6.5950    0.0000 C   0  0
   17.1010   -6.1820    0.0000 C   0  0
   16.3860   -6.5950    0.0000 C   0  0
   15.6720   -6.1820    0.0000 C   0  0
   14.9570   -6.5950    0.0000 C   0  0
   14.2430   -6.1820    0.0000 C   0  0
   13.5280   -6.5950    0.0000 C   0  0
   13.5280   -7.4200    0.0000 C   0  0
   12.8140   -7.8320    0.0000 C   0  0
   12.8140   -8.6580    0.0000 C   0  0
   13.5280   -9.0700    0.0000 C   0  0
   14.2430   -8.6580    0.0000 C   0  0
   14.9570   -9.0700    0.0000 C   0  0
   14.9570   -9.8950    0.0000 C   0  0
   15.6720  -10.3080    0.0000 C   0  0
   15.6720  -11.1320    0.0000 C   0  0
   16.3860  -11.5450    0.0000 C   0  0
   17.1010  -11.1320    0.0000 O   0  0
    4.2400  -15.2580    0.0000 C   0  0
    4.9550  -14.8450    0.0000 C   0  0
    5.6690  -15.2580    0.0000 C   0  0
    6.3840  -14.8450    0.0000 C   0  0
    7.0980  -15.2580    0.0000 C   0  0
    7.8130  -14.8450    0.0000 C   0  0
    7.8130  -14.0200    0.0000 C   0  0
    8.5270  -13.6080    0.0000 C   0  0
    9.2420  -14.0200    0.0000 C   0  0
    9.9560  -13.6080    0.0000 C   0  0
   10.6700  -14.0200    0.0000 C   0  0
   11.3850  -13.6080    0.0000 C   0  0
   12.0990  -14.0200    0.0000 C   0  0
   12.8140  -13.6080    0.0000 C   0  0
   13.5280  -14.0200    0.0000 C   0  0
   14.2430  -13.6080    0.0000 C   0  0
   14.9570  -14.0200    0.0000 C   0  0
   15.6720  -13.6080    0.0000 C   0  0
   15.6720  -12.7820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Source_Id>
HMDB08367

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15044

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.7080  -13.6200    0.0000 C   0  0
   16.9930  -13.2080    0.0000 C   0  0  1  0  0  0
   16.9930  -12.3830    0.0000 C   0  0
   18.4220  -13.2080    0.0000 O   0  0
   16.2790  -11.9700    0.0000 O   0  0
   16.2790  -13.6200    0.0000 O   0  0
   19.1360  -13.6200    0.0000 P   0  0
   19.5490  -12.9060    0.0000 O   0  0
   18.7240  -14.3350    0.0000 O   0  5
   19.8510  -14.0330    0.0000 O   0  0
   20.5650  -13.6200    0.0000 C   0  0
   21.2800  -14.0330    0.0000 C   0  0
   21.9940  -13.6200    0.0000 N   0  3
   22.4070  -14.3350    0.0000 C   0  0
   22.7090  -13.2080    0.0000 C   0  0
   21.5820  -12.9060    0.0000 C   0  0
   19.8510   -5.7830    0.0000 C   0  0
   19.1360   -6.1950    0.0000 C   0  0
   18.4220   -5.7830    0.0000 C   0  0
   17.7080   -6.1950    0.0000 C   0  0
   16.9930   -5.7830    0.0000 C   0  0
   16.2790   -6.1950    0.0000 C   0  0
   15.5640   -5.7830    0.0000 C   0  0
   14.8500   -6.1950    0.0000 C   0  0
   14.1350   -5.7830    0.0000 C   0  0
   13.4210   -6.1950    0.0000 C   0  0
   13.4210   -7.0200    0.0000 C   0  0
   12.7060   -7.4330    0.0000 C   0  0
   12.7060   -8.2580    0.0000 C   0  0
   13.4210   -8.6700    0.0000 C   0  0
   14.1350   -8.2580    0.0000 C   0  0
   14.8500   -8.6700    0.0000 C   0  0
   14.8500   -9.4950    0.0000 C   0  0
   15.5640   -9.9080    0.0000 C   0  0
   15.5640  -10.7330    0.0000 C   0  0
   16.2790  -11.1450    0.0000 C   0  0
   16.9930  -10.7330    0.0000 O   0  0
    4.1330  -14.8580    0.0000 C   0  0
    4.8470  -14.4450    0.0000 C   0  0
    5.5620  -14.8580    0.0000 C   0  0
    6.2760  -14.4450    0.0000 C   0  0
    6.9900  -14.8580    0.0000 C   0  0
    7.7050  -14.4450    0.0000 C   0  0
    8.4190  -14.8580    0.0000 C   0  0
    9.1340  -14.4450    0.0000 C   0  0
    9.1340  -13.6200    0.0000 C   0  0
    9.8480  -13.2080    0.0000 C   0  0
   10.5630  -13.6200    0.0000 C   0  0
   11.2770  -13.2080    0.0000 C   0  0
   11.9920  -13.6200    0.0000 C   0  0
   12.7060  -13.2080    0.0000 C   0  0
   13.4210  -13.6200    0.0000 C   0  0
   14.1350  -13.2080    0.0000 C   0  0
   14.8500  -13.6200    0.0000 C   0  0
   15.5640  -13.2080    0.0000 C   0  0
   15.5640  -12.3830    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Source_Id>
HMDB08368

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15045

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.9920  -12.7510    0.0000 C   0  0
   17.2780  -12.3390    0.0000 C   0  0  1  0  0  0
   17.2780  -11.5140    0.0000 C   0  0
   18.7070  -12.3390    0.0000 O   0  0
   16.5630  -11.1010    0.0000 O   0  0
   16.5630  -12.7510    0.0000 O   0  0
   19.4210  -12.7510    0.0000 P   0  0
   19.8340  -12.0370    0.0000 O   0  0
   19.0090  -13.4660    0.0000 O   0  5
   20.1360  -13.1640    0.0000 O   0  0
   20.8500  -12.7510    0.0000 C   0  0
   21.5650  -13.1640    0.0000 C   0  0
   22.2790  -12.7510    0.0000 N   0  3
   22.6920  -13.4660    0.0000 C   0  0
   22.9940  -12.3390    0.0000 C   0  0
   21.8670  -12.0370    0.0000 C   0  0
   12.2770   -1.2010    0.0000 C   0  0
   12.9910   -1.6140    0.0000 C   0  0
   12.9910   -2.4390    0.0000 C   0  0
   13.7060   -2.8510    0.0000 C   0  0
   13.7060   -3.6760    0.0000 C   0  0
   14.4200   -4.0890    0.0000 C   0  0
   14.4200   -4.9140    0.0000 C   0  0
   15.1340   -5.3260    0.0000 C   0  0
   15.1340   -6.1510    0.0000 C   0  0
   14.4200   -6.5640    0.0000 C   0  0
   13.7060   -6.1510    0.0000 C   0  0
   12.9910   -6.5640    0.0000 C   0  0
   12.9910   -7.3890    0.0000 C   0  0
   13.7060   -7.8010    0.0000 C   0  0
   14.4200   -7.3890    0.0000 C   0  0
   15.1340   -7.8010    0.0000 C   0  0
   15.1340   -8.6260    0.0000 C   0  0
   15.8490   -9.0390    0.0000 C   0  0
   15.8490   -9.8640    0.0000 C   0  0
   16.5630  -10.2760    0.0000 C   0  0
   17.2780   -9.8640    0.0000 O   0  0
    7.9900  -17.7010    0.0000 C   0  0
    8.7040  -17.2890    0.0000 C   0  0
    8.7040  -16.4640    0.0000 C   0  0
    9.4190  -16.0510    0.0000 C   0  0
    9.4190  -15.2260    0.0000 C   0  0
    8.7040  -14.8140    0.0000 C   0  0
    8.7040  -13.9890    0.0000 C   0  0
    9.4190  -13.5760    0.0000 C   0  0
    9.4190  -12.7510    0.0000 C   0  0
   10.1330  -12.3390    0.0000 C   0  0
   10.8480  -12.7510    0.0000 C   0  0
   11.5620  -12.3390    0.0000 C   0  0
   12.2770  -12.7510    0.0000 C   0  0
   12.9910  -12.3390    0.0000 C   0  0
   13.7060  -12.7510    0.0000 C   0  0
   14.4200  -12.3390    0.0000 C   0  0
   15.1340  -12.7510    0.0000 C   0  0
   15.8490  -12.3390    0.0000 C   0  0
   15.8490  -11.5140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08369

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15046

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.6320   -4.2120    0.0000 C   0  0
   13.9170   -4.6250    0.0000 C   0  0  1  0  0  0
   13.9170   -5.4500    0.0000 C   0  0
   15.3460   -4.6250    0.0000 O   0  0
   14.6320   -5.8620    0.0000 O   0  0
   13.2030   -4.2120    0.0000 O   0  0
   16.0610   -4.2120    0.0000 P   0  0
   16.4730   -4.9270    0.0000 O   0  0
   15.6480   -3.4980    0.0000 O   0  5
   16.7750   -3.8000    0.0000 O   0  0
   17.4900   -4.2120    0.0000 C   0  0
   18.2040   -3.8000    0.0000 C   0  0
   18.9190   -4.2120    0.0000 N   0  3
   19.3310   -3.4980    0.0000 C   0  0
   19.6330   -4.6250    0.0000 C   0  0
   18.5060   -4.9270    0.0000 C   0  0
   23.2050  -13.2870    0.0000 C   0  0
   22.4910  -12.8750    0.0000 C   0  0
   22.4910  -12.0500    0.0000 C   0  0
   21.7760  -11.6370    0.0000 C   0  0
   21.7760  -10.8120    0.0000 C   0  0
   21.0620  -10.4000    0.0000 C   0  0
   21.0620   -9.5750    0.0000 C   0  0
   20.3480   -9.1620    0.0000 C   0  0
   20.3480   -8.3370    0.0000 C   0  0
   19.6330   -7.9250    0.0000 C   0  0
   18.9190   -8.3370    0.0000 C   0  0
   18.9190   -9.1620    0.0000 C   0  0
   18.2040   -9.5750    0.0000 C   0  0
   17.4900   -9.1620    0.0000 C   0  0
   16.7750   -9.5750    0.0000 C   0  0
   16.0610   -9.1620    0.0000 C   0  0
   16.0610   -8.3370    0.0000 C   0  0
   15.3460   -7.9250    0.0000 C   0  0
   15.3460   -7.1000    0.0000 C   0  0
   14.6320   -6.6870    0.0000 C   0  0
   13.9170   -7.1000    0.0000 O   0  0
   11.0590  -10.4000    0.0000 C   0  0
   11.0590   -9.5750    0.0000 C   0  0
   10.3450   -9.1620    0.0000 C   0  0
   10.3450   -8.3370    0.0000 C   0  0
    9.6300   -7.9250    0.0000 C   0  0
    8.9160   -8.3370    0.0000 C   0  0
    8.2020   -7.9250    0.0000 C   0  0
    8.2020   -7.1000    0.0000 C   0  0
    7.4870   -6.6870    0.0000 C   0  0
    7.4870   -5.8620    0.0000 C   0  0
    8.2020   -5.4500    0.0000 C   0  0
    8.2020   -4.6250    0.0000 C   0  0
    8.9160   -4.2120    0.0000 C   0  0
    9.6300   -4.6250    0.0000 C   0  0
   10.3450   -4.2120    0.0000 C   0  0
   11.0590   -4.6250    0.0000 C   0  0
   11.7740   -4.2120    0.0000 C   0  0
   12.4880   -4.6250    0.0000 C   0  0
   12.4880   -5.4500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08370

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15047

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.9340  -13.9000    0.0000 C   0  0
   17.2190  -13.4880    0.0000 C   0  0  1  0  0  0
   17.2190  -12.6630    0.0000 C   0  0
   18.6480  -13.4880    0.0000 O   0  0
   16.5050  -12.2500    0.0000 O   0  0
   16.5050  -13.9000    0.0000 O   0  0
   19.3630  -13.9000    0.0000 P   0  0
   19.7750  -13.1860    0.0000 O   0  0
   18.9500  -14.6150    0.0000 O   0  5
   20.0770  -14.3130    0.0000 O   0  0
   20.7920  -13.9000    0.0000 C   0  0
   21.5060  -14.3130    0.0000 C   0  0
   22.2210  -13.9000    0.0000 N   0  3
   22.6330  -14.6150    0.0000 C   0  0
   22.9350  -13.4880    0.0000 C   0  0
   21.8080  -13.1860    0.0000 C   0  0
   12.2180   -2.3500    0.0000 C   0  0
   12.9330   -2.7630    0.0000 C   0  0
   12.9330   -3.5880    0.0000 C   0  0
   13.6470   -4.0000    0.0000 C   0  0
   13.6470   -4.8250    0.0000 C   0  0
   14.3620   -5.2380    0.0000 C   0  0
   14.3620   -6.0630    0.0000 C   0  0
   15.0760   -6.4750    0.0000 C   0  0
   15.0760   -7.3000    0.0000 C   0  0
   14.3620   -7.7130    0.0000 C   0  0
   13.6470   -7.3000    0.0000 C   0  0
   12.9330   -7.7130    0.0000 C   0  0
   12.9330   -8.5380    0.0000 C   0  0
   13.6470   -8.9500    0.0000 C   0  0
   14.3620   -8.5380    0.0000 C   0  0
   15.0760   -8.9500    0.0000 C   0  0
   15.0760   -9.7750    0.0000 C   0  0
   15.7900  -10.1880    0.0000 C   0  0
   15.7900  -11.0130    0.0000 C   0  0
   16.5050  -11.4250    0.0000 C   0  0
   17.2190  -11.0130    0.0000 O   0  0
   11.5040  -17.6130    0.0000 C   0  0
   10.7890  -17.2000    0.0000 C   0  0
   10.0750  -17.6130    0.0000 C   0  0
    9.3600  -17.2000    0.0000 C   0  0
    9.3600  -16.3750    0.0000 C   0  0
    8.6460  -15.9630    0.0000 C   0  0
    8.6460  -15.1380    0.0000 C   0  0
    9.3600  -14.7250    0.0000 C   0  0
    9.3600  -13.9000    0.0000 C   0  0
   10.0750  -13.4880    0.0000 C   0  0
   10.7890  -13.9000    0.0000 C   0  0
   11.5040  -13.4880    0.0000 C   0  0
   12.2180  -13.9000    0.0000 C   0  0
   12.9330  -13.4880    0.0000 C   0  0
   13.6470  -13.9000    0.0000 C   0  0
   14.3620  -13.4880    0.0000 C   0  0
   15.0760  -13.9000    0.0000 C   0  0
   15.7900  -13.4880    0.0000 C   0  0
   15.7900  -12.6630    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08371

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15048

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   14.3250   -5.3560    0.0000 C   0  0
   13.6110   -5.7690    0.0000 C   0  0  1  0  0  0
   13.6110   -6.5940    0.0000 C   0  0
   15.0400   -5.7690    0.0000 O   0  0
   14.3250   -7.0060    0.0000 O   0  0
   12.8960   -5.3560    0.0000 O   0  0
   15.7540   -5.3560    0.0000 P   0  0
   16.1670   -6.0710    0.0000 O   0  0
   15.3420   -4.6420    0.0000 O   0  5
   16.4690   -4.9440    0.0000 O   0  0
   17.1830   -5.3560    0.0000 C   0  0
   17.8980   -4.9440    0.0000 C   0  0
   18.6120   -5.3560    0.0000 N   0  3
   19.0250   -4.6420    0.0000 C   0  0
   19.3270   -5.7690    0.0000 C   0  0
   18.2000   -6.0710    0.0000 C   0  0
   22.8990  -14.4310    0.0000 C   0  0
   22.1850  -14.0190    0.0000 C   0  0
   22.1850  -13.1940    0.0000 C   0  0
   21.4700  -12.7810    0.0000 C   0  0
   21.4700  -11.9560    0.0000 C   0  0
   20.7560  -11.5440    0.0000 C   0  0
   20.7560  -10.7190    0.0000 C   0  0
   20.0410  -10.3060    0.0000 C   0  0
   20.0410   -9.4810    0.0000 C   0  0
   19.3270   -9.0690    0.0000 C   0  0
   18.6120   -9.4810    0.0000 C   0  0
   18.6120  -10.3060    0.0000 C   0  0
   17.8980  -10.7190    0.0000 C   0  0
   17.1830  -10.3060    0.0000 C   0  0
   16.4690  -10.7190    0.0000 C   0  0
   15.7540  -10.3060    0.0000 C   0  0
   15.7540   -9.4810    0.0000 C   0  0
   15.0400   -9.0690    0.0000 C   0  0
   15.0400   -8.2440    0.0000 C   0  0
   14.3250   -7.8310    0.0000 C   0  0
   13.6110   -8.2440    0.0000 O   0  0
   10.7530   -9.0690    0.0000 C   0  0
   10.7530   -8.2440    0.0000 C   0  0
   10.0390   -7.8310    0.0000 C   0  0
    9.3240   -8.2440    0.0000 C   0  0
    9.3240   -9.0690    0.0000 C   0  0
    8.6100   -9.4810    0.0000 C   0  0
    7.8950   -9.0690    0.0000 C   0  0
    7.8950   -8.2440    0.0000 C   0  0
    7.1810   -7.8310    0.0000 C   0  0
    7.1810   -7.0060    0.0000 C   0  0
    7.8950   -6.5940    0.0000 C   0  0
    7.8950   -5.7690    0.0000 C   0  0
    8.6100   -5.3560    0.0000 C   0  0
    9.3240   -5.7690    0.0000 C   0  0
   10.0390   -5.3560    0.0000 C   0  0
   10.7530   -5.7690    0.0000 C   0  0
   11.4680   -5.3560    0.0000 C   0  0
   12.1820   -5.7690    0.0000 C   0  0
   12.1820   -6.5940    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08372

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15049

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.0340   -3.4730    0.0000 C   0  0
   16.3200   -3.8850    0.0000 C   0  0  1  0  0  0
   16.3200   -4.7100    0.0000 C   0  0
   17.7490   -3.8850    0.0000 O   0  0
   17.0340   -5.1230    0.0000 O   0  0
   15.6060   -3.4730    0.0000 O   0  0
   18.4640   -3.4730    0.0000 P   0  0
   18.8760   -4.1870    0.0000 O   0  0
   18.0510   -2.7580    0.0000 O   0  5
   19.1780   -3.0600    0.0000 O   0  0
   19.8920   -3.4730    0.0000 C   0  0
   20.6070   -3.0600    0.0000 C   0  0
   21.3210   -3.4730    0.0000 N   0  3
   21.7340   -2.7580    0.0000 C   0  0
   22.0360   -3.8850    0.0000 C   0  0
   20.9090   -4.1870    0.0000 C   0  0
   25.6080  -12.5480    0.0000 C   0  0
   24.8940  -12.1350    0.0000 C   0  0
   24.8940  -11.3100    0.0000 C   0  0
   24.1790  -10.8980    0.0000 C   0  0
   24.1790  -10.0730    0.0000 C   0  0
   23.4650   -9.6600    0.0000 C   0  0
   23.4650   -8.8350    0.0000 C   0  0
   22.7500   -8.4230    0.0000 C   0  0
   22.7500   -7.5980    0.0000 C   0  0
   22.0360   -7.1850    0.0000 C   0  0
   21.3210   -7.5980    0.0000 C   0  0
   21.3210   -8.4230    0.0000 C   0  0
   20.6070   -8.8350    0.0000 C   0  0
   19.8920   -8.4230    0.0000 C   0  0
   19.1780   -8.8350    0.0000 C   0  0
   18.4640   -8.4230    0.0000 C   0  0
   18.4640   -7.5980    0.0000 C   0  0
   17.7490   -7.1850    0.0000 C   0  0
   17.7490   -6.3600    0.0000 C   0  0
   17.0340   -5.9480    0.0000 C   0  0
   16.3200   -6.3600    0.0000 O   0  0
    1.3160   -3.4730    0.0000 C   0  0
    2.0310   -3.8850    0.0000 C   0  0
    2.7450   -3.4730    0.0000 C   0  0
    3.4600   -3.8850    0.0000 C   0  0
    4.1740   -3.4730    0.0000 C   0  0
    4.8880   -3.8850    0.0000 C   0  0
    5.6030   -3.4730    0.0000 C   0  0
    6.3180   -3.8850    0.0000 C   0  0
    7.0320   -3.4730    0.0000 C   0  0
    7.7460   -3.8850    0.0000 C   0  0
    8.4610   -3.4730    0.0000 C   0  0
    9.1750   -3.8850    0.0000 C   0  0
    9.8900   -3.4730    0.0000 C   0  0
   10.6040   -3.8850    0.0000 C   0  0
   11.3190   -3.4730    0.0000 C   0  0
   12.0330   -3.8850    0.0000 C   0  0
   12.7480   -3.4730    0.0000 C   0  0
   13.4620   -3.8850    0.0000 C   0  0
   14.1770   -3.4730    0.0000 C   0  0
   14.8910   -3.8850    0.0000 C   0  0
   14.8910   -4.7100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:0)

> <Source_Id>
HMDB08373

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15050

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.3770  -14.2120    0.0000 C   0  0
   17.6630  -13.8000    0.0000 C   0  0  1  0  0  0
   17.6630  -12.9740    0.0000 C   0  0
   19.0920  -13.8000    0.0000 O   0  0
   16.9480  -12.5620    0.0000 O   0  0
   16.9480  -14.2120    0.0000 O   0  0
   19.8060  -14.2120    0.0000 P   0  0
   20.2180  -13.4980    0.0000 O   0  0
   19.3940  -14.9260    0.0000 O   0  5
   20.5200  -14.6240    0.0000 O   0  0
   21.2350  -14.2120    0.0000 C   0  0
   21.9490  -14.6240    0.0000 C   0  0
   22.6640  -14.2120    0.0000 N   0  3
   23.0760  -14.9260    0.0000 C   0  0
   23.3780  -13.8000    0.0000 C   0  0
   22.2510  -13.4980    0.0000 C   0  0
   20.5200   -6.3740    0.0000 C   0  0
   19.8060   -6.7870    0.0000 C   0  0
   19.0920   -6.3740    0.0000 C   0  0
   18.3770   -6.7870    0.0000 C   0  0
   17.6630   -6.3740    0.0000 C   0  0
   16.9480   -6.7870    0.0000 C   0  0
   16.2340   -6.3740    0.0000 C   0  0
   15.5190   -6.7870    0.0000 C   0  0
   14.8050   -6.3740    0.0000 C   0  0
   14.0900   -6.7870    0.0000 C   0  0
   14.0900   -7.6120    0.0000 C   0  0
   13.3760   -8.0240    0.0000 C   0  0
   13.3760   -8.8500    0.0000 C   0  0
   14.0900   -9.2620    0.0000 C   0  0
   14.8050   -8.8500    0.0000 C   0  0
   15.5190   -9.2620    0.0000 C   0  0
   15.5190  -10.0870    0.0000 C   0  0
   16.2340  -10.5000    0.0000 C   0  0
   16.2340  -11.3240    0.0000 C   0  0
   16.9480  -11.7370    0.0000 C   0  0
   17.6630  -11.3240    0.0000 O   0  0
    3.3730  -15.4500    0.0000 C   0  0
    4.0880  -15.0370    0.0000 C   0  0
    4.8020  -15.4500    0.0000 C   0  0
    5.5170  -15.0370    0.0000 C   0  0
    6.2310  -15.4500    0.0000 C   0  0
    6.9460  -15.0370    0.0000 C   0  0
    7.6600  -15.4500    0.0000 C   0  0
    8.3740  -15.0370    0.0000 C   0  0
    8.3740  -14.2120    0.0000 C   0  0
    9.0890  -13.8000    0.0000 C   0  0
    9.8030  -14.2120    0.0000 C   0  0
   10.5180  -13.8000    0.0000 C   0  0
   11.2320  -14.2120    0.0000 C   0  0
   11.9470  -13.8000    0.0000 C   0  0
   12.6610  -14.2120    0.0000 C   0  0
   13.3760  -13.8000    0.0000 C   0  0
   14.0900  -14.2120    0.0000 C   0  0
   14.8050  -13.8000    0.0000 C   0  0
   15.5190  -14.2120    0.0000 C   0  0
   16.2340  -13.8000    0.0000 C   0  0
   16.2340  -12.9740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:1(11Z))

> <Source_Id>
HMDB08374

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15051

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.1040  -13.7490    0.0000 C   0  0
   17.3890  -13.3360    0.0000 C   0  0  1  0  0  0
   17.3890  -12.5110    0.0000 C   0  0
   18.8180  -13.3360    0.0000 O   0  0
   16.6750  -12.0990    0.0000 O   0  0
   16.6750  -13.7490    0.0000 O   0  0
   19.5330  -13.7490    0.0000 P   0  0
   19.9450  -13.0340    0.0000 O   0  0
   19.1200  -14.4630    0.0000 O   0  5
   20.2470  -14.1610    0.0000 O   0  0
   20.9620  -13.7490    0.0000 C   0  0
   21.6760  -14.1610    0.0000 C   0  0
   22.3900  -13.7490    0.0000 N   0  3
   22.8030  -14.4630    0.0000 C   0  0
   23.1050  -13.3360    0.0000 C   0  0
   21.9780  -13.0340    0.0000 C   0  0
   12.3880   -2.1990    0.0000 C   0  0
   13.1020   -2.6110    0.0000 C   0  0
   13.1020   -3.4360    0.0000 C   0  0
   13.8170   -3.8490    0.0000 C   0  0
   13.8170   -4.6740    0.0000 C   0  0
   14.5310   -5.0860    0.0000 C   0  0
   14.5310   -5.9110    0.0000 C   0  0
   15.2460   -6.3240    0.0000 C   0  0
   15.2460   -7.1490    0.0000 C   0  0
   14.5310   -7.5610    0.0000 C   0  0
   13.8170   -7.1490    0.0000 C   0  0
   13.1020   -7.5610    0.0000 C   0  0
   13.1020   -8.3860    0.0000 C   0  0
   13.8170   -8.7990    0.0000 C   0  0
   14.5310   -8.3860    0.0000 C   0  0
   15.2460   -8.7990    0.0000 C   0  0
   15.2460   -9.6240    0.0000 C   0  0
   15.9600  -10.0360    0.0000 C   0  0
   15.9600  -10.8610    0.0000 C   0  0
   16.6750  -11.2740    0.0000 C   0  0
   17.3890  -10.8610    0.0000 O   0  0
    6.6720  -18.6990    0.0000 C   0  0
    7.3870  -18.2860    0.0000 C   0  0
    7.3870  -17.4610    0.0000 C   0  0
    8.1010  -17.0490    0.0000 C   0  0
    8.1010  -16.2240    0.0000 C   0  0
    7.3870  -15.8110    0.0000 C   0  0
    7.3870  -14.9860    0.0000 C   0  0
    8.1010  -14.5740    0.0000 C   0  0
    8.1010  -13.7490    0.0000 C   0  0
    8.8160  -13.3360    0.0000 C   0  0
    9.5300  -13.7490    0.0000 C   0  0
   10.2440  -13.3360    0.0000 C   0  0
   10.9590  -13.7490    0.0000 C   0  0
   11.6740  -13.3360    0.0000 C   0  0
   12.3880  -13.7490    0.0000 C   0  0
   13.1020  -13.3360    0.0000 C   0  0
   13.8170  -13.7490    0.0000 C   0  0
   14.5310  -13.3360    0.0000 C   0  0
   15.2460  -13.7490    0.0000 C   0  0
   15.9600  -13.3360    0.0000 C   0  0
   15.9600  -12.5110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08375

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15052

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   13.5840   -9.9890    0.0000 C   0  0
   12.8700  -10.4010    0.0000 C   0  0  1  0  0  0
   12.1550   -9.9890    0.0000 C   0  0
   14.2990  -10.4010    0.0000 O   0  0
   11.4410  -10.4010    0.0000 O   0  0
   12.8700  -11.2260    0.0000 O   0  0
   15.0130   -9.9890    0.0000 P   0  0
   15.4260  -10.7030    0.0000 O   0  0
   14.6010   -9.2740    0.0000 O   0  5
   15.7280   -9.5760    0.0000 O   0  0
   16.4420   -9.9890    0.0000 C   0  0
   17.1570   -9.5760    0.0000 C   0  0
   17.8710   -9.9890    0.0000 N   0  3
   18.2840   -9.2740    0.0000 C   0  0
   18.5860  -10.4010    0.0000 C   0  0
   17.4590  -10.7030    0.0000 C   0  0
   11.4410  -17.8260    0.0000 C   0  0
   10.7260  -17.4140    0.0000 C   0  0
   10.7260  -16.5890    0.0000 C   0  0
   10.0120  -16.1760    0.0000 C   0  0
   10.0120  -15.3510    0.0000 C   0  0
    9.2980  -14.9390    0.0000 C   0  0
    9.2980  -14.1140    0.0000 C   0  0
    8.5830  -13.7010    0.0000 C   0  0
    7.8690  -14.1140    0.0000 C   0  0
    7.1540  -13.7010    0.0000 C   0  0
    7.1540  -12.8760    0.0000 C   0  0
    6.4400  -12.4640    0.0000 C   0  0
    6.4400  -11.6390    0.0000 C   0  0
    7.1540  -11.2260    0.0000 C   0  0
    7.1540  -10.4010    0.0000 C   0  0
    7.8690   -9.9890    0.0000 C   0  0
    8.5830  -10.4010    0.0000 C   0  0
    9.2980   -9.9890    0.0000 C   0  0
   10.0120  -10.4010    0.0000 C   0  0
   10.7260   -9.9890    0.0000 C   0  0
   10.7260   -9.1640    0.0000 O   0  0
   19.3000  -14.9390    0.0000 C   0  0
   18.5860  -15.3510    0.0000 C   0  0
   17.8710  -14.9390    0.0000 C   0  0
   17.1570  -15.3510    0.0000 C   0  0
   16.4420  -14.9390    0.0000 C   0  0
   15.7280  -15.3510    0.0000 C   0  0
   15.0130  -14.9390    0.0000 C   0  0
   14.2990  -15.3510    0.0000 C   0  0
   14.2990  -16.1760    0.0000 C   0  0
   13.5840  -16.5890    0.0000 C   0  0
   12.8700  -16.1760    0.0000 C   0  0
   12.1550  -16.5890    0.0000 C   0  0
   11.4410  -16.1760    0.0000 C   0  0
   11.4410  -15.3510    0.0000 C   0  0
   10.7260  -14.9390    0.0000 C   0  0
   10.7260  -14.1140    0.0000 C   0  0
   11.4410  -13.7010    0.0000 C   0  0
   11.4410  -12.8760    0.0000 C   0  0
   12.1550  -12.4640    0.0000 C   0  0
   12.1550  -11.6390    0.0000 C   0  0
   11.4410  -11.2260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08376

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15053

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.5810   -4.7350    0.0000 C   0  0
   14.8660   -5.1480    0.0000 C   0  0  1  0  0  0
   14.8660   -5.9730    0.0000 C   0  0
   16.2950   -5.1480    0.0000 O   0  0
   15.5810   -6.3850    0.0000 O   0  0
   14.1520   -4.7350    0.0000 O   0  0
   17.0100   -4.7350    0.0000 P   0  0
   17.4220   -5.4500    0.0000 O   0  0
   16.5970   -4.0210    0.0000 O   0  5
   17.7240   -4.3230    0.0000 O   0  0
   18.4390   -4.7350    0.0000 C   0  0
   19.1530   -4.3230    0.0000 C   0  0
   19.8680   -4.7350    0.0000 N   0  3
   20.2800   -4.0210    0.0000 C   0  0
   20.5820   -5.1480    0.0000 C   0  0
   19.4550   -5.4500    0.0000 C   0  0
   24.1540  -13.8100    0.0000 C   0  0
   23.4400  -13.3980    0.0000 C   0  0
   23.4400  -12.5730    0.0000 C   0  0
   22.7260  -12.1600    0.0000 C   0  0
   22.7260  -11.3350    0.0000 C   0  0
   22.0110  -10.9230    0.0000 C   0  0
   22.0110  -10.0980    0.0000 C   0  0
   21.2960   -9.6850    0.0000 C   0  0
   21.2960   -8.8600    0.0000 C   0  0
   20.5820   -8.4480    0.0000 C   0  0
   19.8680   -8.8600    0.0000 C   0  0
   19.8680   -9.6850    0.0000 C   0  0
   19.1530  -10.0980    0.0000 C   0  0
   18.4390   -9.6850    0.0000 C   0  0
   17.7240  -10.0980    0.0000 C   0  0
   17.0100   -9.6850    0.0000 C   0  0
   17.0100   -8.8600    0.0000 C   0  0
   16.2950   -8.4480    0.0000 C   0  0
   16.2950   -7.6230    0.0000 C   0  0
   15.5810   -7.2100    0.0000 C   0  0
   14.8660   -7.6230    0.0000 O   0  0
   10.5790  -10.9230    0.0000 C   0  0
   10.5790  -10.0980    0.0000 C   0  0
    9.8650   -9.6850    0.0000 C   0  0
    9.8650   -8.8600    0.0000 C   0  0
    9.1500   -8.4480    0.0000 C   0  0
    8.4360   -8.8600    0.0000 C   0  0
    7.7220   -8.4480    0.0000 C   0  0
    7.7220   -7.6230    0.0000 C   0  0
    7.0070   -7.2100    0.0000 C   0  0
    7.0070   -6.3850    0.0000 C   0  0
    7.7220   -5.9730    0.0000 C   0  0
    7.7220   -5.1480    0.0000 C   0  0
    8.4360   -4.7350    0.0000 C   0  0
    9.1500   -5.1480    0.0000 C   0  0
    9.8650   -4.7350    0.0000 C   0  0
   10.5790   -5.1480    0.0000 C   0  0
   11.2940   -4.7350    0.0000 C   0  0
   12.0080   -5.1480    0.0000 C   0  0
   12.7230   -4.7350    0.0000 C   0  0
   13.4370   -5.1480    0.0000 C   0  0
   13.4370   -5.9730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08377

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15054

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   14.0340   -8.6660    0.0000 C   0  0
   13.3200   -9.0780    0.0000 C   0  0  1  0  0  0
   12.6060   -8.6660    0.0000 C   0  0
   14.7490   -9.0780    0.0000 O   0  0
   11.8910   -9.0780    0.0000 O   0  0
   13.3200   -9.9030    0.0000 O   0  0
   15.4630   -8.6660    0.0000 P   0  0
   15.8760   -9.3800    0.0000 O   0  0
   15.0510   -7.9510    0.0000 O   0  5
   16.1780   -8.2530    0.0000 O   0  0
   16.8920   -8.6660    0.0000 C   0  0
   17.6070   -8.2530    0.0000 C   0  0
   18.3210   -8.6660    0.0000 N   0  3
   18.7340   -7.9510    0.0000 C   0  0
   19.0360   -9.0780    0.0000 C   0  0
   17.9090   -9.3800    0.0000 C   0  0
   11.8910  -16.5030    0.0000 C   0  0
   11.1760  -16.0910    0.0000 C   0  0
   11.1760  -15.2660    0.0000 C   0  0
   10.4620  -14.8530    0.0000 C   0  0
   10.4620  -14.0280    0.0000 C   0  0
    9.7480  -13.6160    0.0000 C   0  0
    9.7480  -12.7910    0.0000 C   0  0
    9.0330  -12.3780    0.0000 C   0  0
    8.3190  -12.7910    0.0000 C   0  0
    7.6040  -12.3780    0.0000 C   0  0
    7.6040  -11.5530    0.0000 C   0  0
    6.8900  -11.1410    0.0000 C   0  0
    6.8900  -10.3160    0.0000 C   0  0
    7.6040   -9.9030    0.0000 C   0  0
    7.6040   -9.0780    0.0000 C   0  0
    8.3190   -8.6660    0.0000 C   0  0
    9.0330   -9.0780    0.0000 C   0  0
    9.7480   -8.6660    0.0000 C   0  0
   10.4620   -9.0780    0.0000 C   0  0
   11.1760   -8.6660    0.0000 C   0  0
   11.1760   -7.8410    0.0000 O   0  0
   12.6060  -13.6160    0.0000 C   0  0
   12.6060  -12.7910    0.0000 C   0  0
   13.3200  -12.3780    0.0000 C   0  0
   14.0340  -12.7910    0.0000 C   0  0
   14.7490  -12.3780    0.0000 C   0  0
   15.4630  -12.7910    0.0000 C   0  0
   15.4630  -13.6160    0.0000 C   0  0
   14.7490  -14.0280    0.0000 C   0  0
   14.7490  -14.8530    0.0000 C   0  0
   14.0340  -15.2660    0.0000 C   0  0
   13.3200  -14.8530    0.0000 C   0  0
   12.6060  -15.2660    0.0000 C   0  0
   11.8910  -14.8530    0.0000 C   0  0
   11.8910  -14.0280    0.0000 C   0  0
   11.1760  -13.6160    0.0000 C   0  0
   11.1760  -12.7910    0.0000 C   0  0
   11.8910  -12.3780    0.0000 C   0  0
   11.8910  -11.5530    0.0000 C   0  0
   12.6060  -11.1410    0.0000 C   0  0
   12.6060  -10.3160    0.0000 C   0  0
   11.8910   -9.9030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08378

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15055

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.3880   -6.1480    0.0000 C   0  0
   14.6730   -6.5610    0.0000 C   0  0  1  0  0  0
   14.6730   -7.3860    0.0000 C   0  0
   16.1020   -6.5610    0.0000 O   0  0
   15.3880   -7.7980    0.0000 O   0  0
   13.9590   -6.1480    0.0000 O   0  0
   16.8170   -6.1480    0.0000 P   0  0
   17.2290   -6.8630    0.0000 O   0  0
   16.4040   -5.4340    0.0000 O   0  5
   17.5310   -5.7360    0.0000 O   0  0
   18.2460   -6.1480    0.0000 C   0  0
   18.9600   -5.7360    0.0000 C   0  0
   19.6740   -6.1480    0.0000 N   0  3
   20.0870   -5.4340    0.0000 C   0  0
   20.3890   -6.5610    0.0000 C   0  0
   19.2620   -6.8630    0.0000 C   0  0
   23.9610  -15.2230    0.0000 C   0  0
   23.2470  -14.8110    0.0000 C   0  0
   23.2470  -13.9860    0.0000 C   0  0
   22.5320  -13.5730    0.0000 C   0  0
   22.5320  -12.7480    0.0000 C   0  0
   21.8180  -12.3360    0.0000 C   0  0
   21.8180  -11.5110    0.0000 C   0  0
   21.1030  -11.0980    0.0000 C   0  0
   21.1030  -10.2730    0.0000 C   0  0
   20.3890   -9.8610    0.0000 C   0  0
   19.6740  -10.2730    0.0000 C   0  0
   19.6740  -11.0980    0.0000 C   0  0
   18.9600  -11.5110    0.0000 C   0  0
   18.2460  -11.0980    0.0000 C   0  0
   17.5310  -11.5110    0.0000 C   0  0
   16.8170  -11.0980    0.0000 C   0  0
   16.8170  -10.2730    0.0000 C   0  0
   16.1020   -9.8610    0.0000 C   0  0
   16.1020   -9.0360    0.0000 C   0  0
   15.3880   -8.6230    0.0000 C   0  0
   14.6730   -9.0360    0.0000 O   0  0
   10.3860   -9.8610    0.0000 C   0  0
   10.3860   -9.0360    0.0000 C   0  0
    9.6720   -8.6230    0.0000 C   0  0
    8.9570   -9.0360    0.0000 C   0  0
    8.9570   -9.8610    0.0000 C   0  0
    8.2430  -10.2730    0.0000 C   0  0
    7.5280   -9.8610    0.0000 C   0  0
    7.5280   -9.0360    0.0000 C   0  0
    6.8140   -8.6230    0.0000 C   0  0
    6.8140   -7.7980    0.0000 C   0  0
    7.5280   -7.3860    0.0000 C   0  0
    7.5280   -6.5610    0.0000 C   0  0
    8.2430   -6.1480    0.0000 C   0  0
    8.9570   -6.5610    0.0000 C   0  0
    9.6720   -6.1480    0.0000 C   0  0
   10.3860   -6.5610    0.0000 C   0  0
   11.1010   -6.1480    0.0000 C   0  0
   11.8150   -6.5610    0.0000 C   0  0
   12.5300   -6.1480    0.0000 C   0  0
   13.2440   -6.5610    0.0000 C   0  0
   13.2440   -7.3860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08379

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15056

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   13.6690   -9.1050    0.0000 C   0  0
   12.9540   -9.5180    0.0000 C   0  0  1  0  0  0
   12.2400   -9.1050    0.0000 C   0  0
   14.3830   -9.5180    0.0000 O   0  0
   11.5260   -9.5180    0.0000 O   0  0
   12.9540  -10.3430    0.0000 O   0  0
   15.0980   -9.1050    0.0000 P   0  0
   15.5100   -9.8200    0.0000 O   0  0
   14.6850   -8.3910    0.0000 O   0  5
   15.8120   -8.6930    0.0000 O   0  0
   16.5270   -9.1050    0.0000 C   0  0
   17.2410   -8.6930    0.0000 C   0  0
   17.9560   -9.1050    0.0000 N   0  3
   18.3680   -8.3910    0.0000 C   0  0
   18.6700   -9.5180    0.0000 C   0  0
   17.5430   -9.8200    0.0000 C   0  0
   11.5260  -16.9430    0.0000 C   0  0
   10.8110  -16.5300    0.0000 C   0  0
   10.8110  -15.7050    0.0000 C   0  0
   10.0960  -15.2930    0.0000 C   0  0
   10.0960  -14.4680    0.0000 C   0  0
    9.3820  -14.0550    0.0000 C   0  0
    9.3820  -13.2300    0.0000 C   0  0
    8.6680  -12.8180    0.0000 C   0  0
    7.9530  -13.2300    0.0000 C   0  0
    7.2390  -12.8180    0.0000 C   0  0
    7.2390  -11.9930    0.0000 C   0  0
    6.5240  -11.5800    0.0000 C   0  0
    6.5240  -10.7550    0.0000 C   0  0
    7.2390  -10.3430    0.0000 C   0  0
    7.2390   -9.5180    0.0000 C   0  0
    7.9530   -9.1050    0.0000 C   0  0
    8.6680   -9.5180    0.0000 C   0  0
    9.3820   -9.1050    0.0000 C   0  0
   10.0960   -9.5180    0.0000 C   0  0
   10.8110   -9.1050    0.0000 C   0  0
   10.8110   -8.2800    0.0000 O   0  0
   12.9540  -12.8180    0.0000 C   0  0
   12.9540  -11.9930    0.0000 C   0  0
   13.6690  -11.5800    0.0000 C   0  0
   14.3830  -11.9930    0.0000 C   0  0
   14.3830  -12.8180    0.0000 C   0  0
   15.0980  -13.2300    0.0000 C   0  0
   15.0980  -14.0550    0.0000 C   0  0
   14.3830  -14.4680    0.0000 C   0  0
   14.3830  -15.2930    0.0000 C   0  0
   13.6690  -15.7050    0.0000 C   0  0
   12.9540  -15.2930    0.0000 C   0  0
   12.2400  -15.7050    0.0000 C   0  0
   11.5260  -15.2930    0.0000 C   0  0
   11.5260  -14.4680    0.0000 C   0  0
   10.8110  -14.0550    0.0000 C   0  0
   10.8110  -13.2300    0.0000 C   0  0
   11.5260  -12.8180    0.0000 C   0  0
   11.5260  -11.9930    0.0000 C   0  0
   12.2400  -11.5800    0.0000 C   0  0
   12.2400  -10.7550    0.0000 C   0  0
   11.5260  -10.3430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08380

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15057

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.2140   -1.4640    0.0000 C   0  0
   16.4990   -1.8770    0.0000 C   0  0  1  0  0  0
   16.4990   -2.7020    0.0000 C   0  0
   17.9280   -1.8770    0.0000 O   0  0
   17.2140   -3.1140    0.0000 O   0  0
   15.7850   -1.4640    0.0000 O   0  0
   18.6430   -1.4640    0.0000 P   0  0
   19.0550   -2.1790    0.0000 O   0  0
   18.2300   -0.7500    0.0000 O   0  5
   19.3570   -1.0520    0.0000 O   0  0
   20.0720   -1.4640    0.0000 C   0  0
   20.7860   -1.0520    0.0000 C   0  0
   21.5010   -1.4640    0.0000 N   0  3
   21.9130   -0.7500    0.0000 C   0  0
   22.2150   -1.8770    0.0000 C   0  0
   21.0880   -2.1790    0.0000 C   0  0
   25.7870  -10.5400    0.0000 C   0  0
   25.0730  -10.1270    0.0000 C   0  0
   25.0730   -9.3020    0.0000 C   0  0
   24.3580   -8.8900    0.0000 C   0  0
   24.3580   -8.0650    0.0000 C   0  0
   23.6440   -7.6520    0.0000 C   0  0
   23.6440   -6.8270    0.0000 C   0  0
   22.9300   -6.4140    0.0000 C   0  0
   22.9300   -5.5900    0.0000 C   0  0
   22.2150   -5.1770    0.0000 C   0  0
   21.5010   -5.5900    0.0000 C   0  0
   21.5010   -6.4140    0.0000 C   0  0
   20.7860   -6.8270    0.0000 C   0  0
   20.0720   -6.4140    0.0000 C   0  0
   19.3570   -6.8270    0.0000 C   0  0
   18.6430   -6.4140    0.0000 C   0  0
   18.6430   -5.5900    0.0000 C   0  0
   17.9280   -5.1770    0.0000 C   0  0
   17.9280   -4.3520    0.0000 C   0  0
   17.2140   -3.9400    0.0000 C   0  0
   16.4990   -4.3520    0.0000 O   0  0
    0.0660   -1.4640    0.0000 C   0  0
    0.7810   -1.8770    0.0000 C   0  0
    1.4950   -1.4640    0.0000 C   0  0
    2.2100   -1.8770    0.0000 C   0  0
    2.9240   -1.4640    0.0000 C   0  0
    3.6390   -1.8770    0.0000 C   0  0
    4.3530   -1.4640    0.0000 C   0  0
    5.0680   -1.8770    0.0000 C   0  0
    5.7820   -1.4640    0.0000 C   0  0
    6.4970   -1.8770    0.0000 C   0  0
    7.2110   -1.4640    0.0000 C   0  0
    7.9260   -1.8770    0.0000 C   0  0
    8.6400   -1.4640    0.0000 C   0  0
    9.3550   -1.8770    0.0000 C   0  0
   10.0690   -1.4640    0.0000 C   0  0
   10.7840   -1.8770    0.0000 C   0  0
   11.4980   -1.4640    0.0000 C   0  0
   12.2120   -1.8770    0.0000 C   0  0
   12.9270   -1.4640    0.0000 C   0  0
   13.6410   -1.8770    0.0000 C   0  0
   14.3560   -1.4640    0.0000 C   0  0
   15.0700   -1.8770    0.0000 C   0  0
   15.0700   -2.7020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:0)

> <Source_Id>
HMDB08381

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15058

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.8440  -15.1400    0.0000 C   0  0
   17.1300  -14.7280    0.0000 C   0  0  1  0  0  0
   17.1300  -13.9030    0.0000 C   0  0
   18.5590  -14.7280    0.0000 O   0  0
   16.4150  -13.4900    0.0000 O   0  0
   16.4150  -15.1400    0.0000 O   0  0
   19.2730  -15.1400    0.0000 P   0  0
   19.6860  -14.4260    0.0000 O   0  0
   18.8600  -15.8550    0.0000 O   0  5
   19.9880  -15.5530    0.0000 O   0  0
   20.7020  -15.1400    0.0000 C   0  0
   21.4160  -15.5530    0.0000 C   0  0
   22.1310  -15.1400    0.0000 N   0  3
   22.5430  -15.8550    0.0000 C   0  0
   22.8450  -14.7280    0.0000 C   0  0
   21.7180  -14.4260    0.0000 C   0  0
   19.9880   -7.3030    0.0000 C   0  0
   19.2730   -7.7150    0.0000 C   0  0
   18.5590   -7.3030    0.0000 C   0  0
   17.8440   -7.7150    0.0000 C   0  0
   17.1300   -7.3030    0.0000 C   0  0
   16.4150   -7.7150    0.0000 C   0  0
   15.7010   -7.3030    0.0000 C   0  0
   14.9860   -7.7150    0.0000 C   0  0
   14.2720   -7.3030    0.0000 C   0  0
   13.5570   -7.7150    0.0000 C   0  0
   13.5570   -8.5400    0.0000 C   0  0
   12.8430   -8.9530    0.0000 C   0  0
   12.8430   -9.7780    0.0000 C   0  0
   13.5570  -10.1900    0.0000 C   0  0
   14.2720   -9.7780    0.0000 C   0  0
   14.9860  -10.1900    0.0000 C   0  0
   14.9860  -11.0150    0.0000 C   0  0
   15.7010  -11.4280    0.0000 C   0  0
   15.7010  -12.2530    0.0000 C   0  0
   16.4150  -12.6650    0.0000 C   0  0
   17.1300  -12.2530    0.0000 O   0  0
    1.4110  -16.3780    0.0000 C   0  0
    2.1260  -15.9650    0.0000 C   0  0
    2.8400  -16.3780    0.0000 C   0  0
    3.5550  -15.9650    0.0000 C   0  0
    4.2690  -16.3780    0.0000 C   0  0
    4.9840  -15.9650    0.0000 C   0  0
    5.6980  -16.3780    0.0000 C   0  0
    6.4120  -15.9650    0.0000 C   0  0
    6.4120  -15.1400    0.0000 C   0  0
    7.1270  -14.7280    0.0000 C   0  0
    7.8420  -15.1400    0.0000 C   0  0
    8.5560  -14.7280    0.0000 C   0  0
    9.2700  -15.1400    0.0000 C   0  0
    9.9850  -14.7280    0.0000 C   0  0
   10.6990  -15.1400    0.0000 C   0  0
   11.4140  -14.7280    0.0000 C   0  0
   12.1280  -15.1400    0.0000 C   0  0
   12.8430  -14.7280    0.0000 C   0  0
   13.5570  -15.1400    0.0000 C   0  0
   14.2720  -14.7280    0.0000 C   0  0
   14.9860  -15.1400    0.0000 C   0  0
   15.7010  -14.7280    0.0000 C   0  0
   15.7010  -13.9030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:1(13Z))

> <Source_Id>
HMDB08382

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15059

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.6350  -15.6350    0.0000 C   0  0
   17.9210  -15.2220    0.0000 C   0  0  1  0  0  0
   17.9210  -14.3970    0.0000 C   0  0
   19.3500  -15.2220    0.0000 O   0  0
   17.2060  -13.9850    0.0000 O   0  0
   17.2060  -15.6350    0.0000 O   0  0
   20.0640  -15.6350    0.0000 P   0  0
   20.4770  -14.9200    0.0000 O   0  0
   19.6520  -16.3490    0.0000 O   0  5
   20.7790  -16.0470    0.0000 O   0  0
   21.4930  -15.6350    0.0000 C   0  0
   22.2080  -16.0470    0.0000 C   0  0
   22.9220  -15.6350    0.0000 N   0  3
   23.3350  -16.3490    0.0000 C   0  0
   23.6370  -15.2220    0.0000 C   0  0
   22.5100  -14.9200    0.0000 C   0  0
   12.9200   -4.0850    0.0000 C   0  0
   13.6340   -4.4970    0.0000 C   0  0
   13.6340   -5.3220    0.0000 C   0  0
   14.3480   -5.7350    0.0000 C   0  0
   14.3480   -6.5600    0.0000 C   0  0
   15.0630   -6.9720    0.0000 C   0  0
   15.0630   -7.7970    0.0000 C   0  0
   15.7770   -8.2100    0.0000 C   0  0
   15.7770   -9.0350    0.0000 C   0  0
   15.0630   -9.4470    0.0000 C   0  0
   14.3480   -9.0350    0.0000 C   0  0
   13.6340   -9.4470    0.0000 C   0  0
   13.6340  -10.2720    0.0000 C   0  0
   14.3480  -10.6850    0.0000 C   0  0
   15.0630  -10.2720    0.0000 C   0  0
   15.7770  -10.6850    0.0000 C   0  0
   15.7770  -11.5100    0.0000 C   0  0
   16.4920  -11.9220    0.0000 C   0  0
   16.4920  -12.7470    0.0000 C   0  0
   17.2060  -13.1600    0.0000 C   0  0
   17.9210  -12.7470    0.0000 O   0  0
    5.7750  -20.5850    0.0000 C   0  0
    6.4890  -20.1720    0.0000 C   0  0
    6.4890  -19.3470    0.0000 C   0  0
    7.2040  -18.9350    0.0000 C   0  0
    7.2040  -18.1100    0.0000 C   0  0
    6.4890  -17.6970    0.0000 C   0  0
    6.4890  -16.8720    0.0000 C   0  0
    7.2040  -16.4600    0.0000 C   0  0
    7.2040  -15.6350    0.0000 C   0  0
    7.9180  -15.2220    0.0000 C   0  0
    8.6330  -15.6350    0.0000 C   0  0
    9.3470  -15.2220    0.0000 C   0  0
   10.0620  -15.6350    0.0000 C   0  0
   10.7760  -15.2220    0.0000 C   0  0
   11.4910  -15.6350    0.0000 C   0  0
   12.2050  -15.2220    0.0000 C   0  0
   12.9200  -15.6350    0.0000 C   0  0
   13.6340  -15.2220    0.0000 C   0  0
   14.3480  -15.6350    0.0000 C   0  0
   15.0630  -15.2220    0.0000 C   0  0
   15.7770  -15.6350    0.0000 C   0  0
   16.4920  -15.2220    0.0000 C   0  0
   16.4920  -14.3970    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08383

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15060

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.4430  -13.0410    0.0000 C   0  0
   16.7280  -12.6280    0.0000 C   0  0  1  0  0  0
   16.7280  -11.8030    0.0000 C   0  0
   18.1570  -12.6280    0.0000 O   0  0
   16.0140  -11.3910    0.0000 O   0  0
   16.0140  -13.0410    0.0000 O   0  0
   18.8720  -13.0410    0.0000 P   0  0
   19.2840  -12.3260    0.0000 O   0  0
   18.4590  -13.7550    0.0000 O   0  5
   19.5860  -13.4530    0.0000 O   0  0
   20.3010  -13.0410    0.0000 C   0  0
   21.0150  -13.4530    0.0000 C   0  0
   21.7300  -13.0410    0.0000 N   0  3
   22.1420  -13.7550    0.0000 C   0  0
   22.4440  -12.6280    0.0000 C   0  0
   21.3170  -12.3260    0.0000 C   0  0
    7.4400   -3.9660    0.0000 C   0  0
    8.1550   -4.3780    0.0000 C   0  0
    8.1550   -5.2030    0.0000 C   0  0
    8.8690   -5.6160    0.0000 C   0  0
    8.8690   -6.4410    0.0000 C   0  0
    9.5840   -6.8530    0.0000 C   0  0
    9.5840   -7.6780    0.0000 C   0  0
   10.2980   -8.0910    0.0000 C   0  0
   10.2980   -8.9160    0.0000 C   0  0
   11.0120   -9.3280    0.0000 C   0  0
   11.7270   -8.9160    0.0000 C   0  0
   11.7270   -8.0910    0.0000 C   0  0
   12.4410   -7.6780    0.0000 C   0  0
   13.1560   -8.0910    0.0000 C   0  0
   13.8700   -7.6780    0.0000 C   0  0
   14.5850   -8.0910    0.0000 C   0  0
   14.5850   -8.9160    0.0000 C   0  0
   15.2990   -9.3280    0.0000 C   0  0
   15.2990  -10.1530    0.0000 C   0  0
   16.0140  -10.5660    0.0000 C   0  0
   16.7280  -10.1530    0.0000 O   0  0
   16.0140  -15.5160    0.0000 C   0  0
   15.2990  -15.1030    0.0000 C   0  0
   14.5850  -15.5160    0.0000 C   0  0
   13.8700  -15.1030    0.0000 C   0  0
   13.1560  -15.5160    0.0000 C   0  0
   12.4410  -15.1030    0.0000 C   0  0
   11.7270  -15.5160    0.0000 C   0  0
   11.7270  -16.3410    0.0000 C   0  0
   11.0120  -16.7530    0.0000 C   0  0
   10.2980  -16.3410    0.0000 C   0  0
   10.2980  -15.5160    0.0000 C   0  0
    9.5840  -15.1030    0.0000 C   0  0
    9.5840  -14.2780    0.0000 C   0  0
   10.2980  -13.8660    0.0000 C   0  0
   10.2980  -13.0410    0.0000 C   0  0
   11.0120  -12.6280    0.0000 C   0  0
   11.7270  -13.0410    0.0000 C   0  0
   12.4410  -12.6280    0.0000 C   0  0
   13.1560  -13.0410    0.0000 C   0  0
   13.8700  -12.6280    0.0000 C   0  0
   14.5850  -13.0410    0.0000 C   0  0
   15.2990  -12.6280    0.0000 C   0  0
   15.2990  -11.8030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08384

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15061

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   11.8980   -9.1830    0.0000 C   0  0
   11.1840   -9.5950    0.0000 C   0  0  1  0  0  0
   10.4690   -9.1830    0.0000 C   0  0
   12.6120   -9.5950    0.0000 O   0  0
    9.7550   -9.5950    0.0000 O   0  0
   11.1840  -10.4200    0.0000 O   0  0
   13.3270   -9.1830    0.0000 P   0  0
   13.7400   -9.8970    0.0000 O   0  0
   12.9140   -8.4680    0.0000 O   0  5
   14.0420   -8.7700    0.0000 O   0  0
   14.7560   -9.1830    0.0000 C   0  0
   15.4700   -8.7700    0.0000 C   0  0
   16.1850   -9.1830    0.0000 N   0  3
   16.5970   -8.4680    0.0000 C   0  0
   16.8990   -9.5950    0.0000 C   0  0
   15.7720   -9.8970    0.0000 C   0  0
    9.7550  -17.0200    0.0000 C   0  0
    9.0400  -16.6080    0.0000 C   0  0
    9.0400  -15.7830    0.0000 C   0  0
    8.3260  -15.3700    0.0000 C   0  0
    8.3260  -14.5450    0.0000 C   0  0
    7.6110  -14.1330    0.0000 C   0  0
    7.6110  -13.3080    0.0000 C   0  0
    6.8970  -12.8950    0.0000 C   0  0
    6.1820  -13.3080    0.0000 C   0  0
    5.4680  -12.8950    0.0000 C   0  0
    5.4680  -12.0700    0.0000 C   0  0
    4.7530  -11.6580    0.0000 C   0  0
    4.7530  -10.8330    0.0000 C   0  0
    5.4680  -10.4200    0.0000 C   0  0
    5.4680   -9.5950    0.0000 C   0  0
    6.1820   -9.1830    0.0000 C   0  0
    6.8970   -9.5950    0.0000 C   0  0
    7.6110   -9.1830    0.0000 C   0  0
    8.3260   -9.5950    0.0000 C   0  0
    9.0400   -9.1830    0.0000 C   0  0
    9.0400   -8.3580    0.0000 O   0  0
   15.4700  -15.3700    0.0000 C   0  0
   14.7560  -15.7830    0.0000 C   0  0
   14.7560  -16.6080    0.0000 C   0  0
   14.0420  -17.0200    0.0000 C   0  0
   14.0420  -17.8450    0.0000 C   0  0
   13.3270  -18.2580    0.0000 C   0  0
   12.6120  -17.8450    0.0000 C   0  0
   12.6120  -17.0200    0.0000 C   0  0
   11.8980  -16.6080    0.0000 C   0  0
   11.8980  -15.7830    0.0000 C   0  0
   12.6120  -15.3700    0.0000 C   0  0
   12.6120  -14.5450    0.0000 C   0  0
   13.3270  -14.1330    0.0000 C   0  0
   14.0420  -14.5450    0.0000 C   0  0
   14.7560  -14.1330    0.0000 C   0  0
   14.7560  -13.3080    0.0000 C   0  0
   14.0420  -12.8950    0.0000 C   0  0
   13.3270  -13.3080    0.0000 C   0  0
   12.6120  -12.8950    0.0000 C   0  0
   12.6120  -12.0700    0.0000 C   0  0
   11.8980  -11.6580    0.0000 C   0  0
   11.8980  -10.8330    0.0000 C   0  0
   12.6120  -10.4200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08385

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15062

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.1110  -12.7370    0.0000 C   0  0
   16.3960  -12.3250    0.0000 C   0  0  1  0  0  0
   16.3960  -11.5000    0.0000 C   0  0
   17.8250  -12.3250    0.0000 O   0  0
   15.6820  -11.0870    0.0000 O   0  0
   15.6820  -12.7370    0.0000 O   0  0
   18.5400  -12.7370    0.0000 P   0  0
   18.9520  -12.0230    0.0000 O   0  0
   18.1270  -13.4520    0.0000 O   0  5
   19.2540  -13.1500    0.0000 O   0  0
   19.9690  -12.7370    0.0000 C   0  0
   20.6830  -13.1500    0.0000 C   0  0
   21.3980  -12.7370    0.0000 N   0  3
   21.8100  -13.4520    0.0000 C   0  0
   22.1120  -12.3250    0.0000 C   0  0
   20.9850  -12.0230    0.0000 C   0  0
    7.1080   -3.6620    0.0000 C   0  0
    7.8230   -4.0750    0.0000 C   0  0
    7.8230   -4.9000    0.0000 C   0  0
    8.5370   -5.3120    0.0000 C   0  0
    8.5370   -6.1370    0.0000 C   0  0
    9.2520   -6.5500    0.0000 C   0  0
    9.2520   -7.3750    0.0000 C   0  0
    9.9660   -7.7870    0.0000 C   0  0
    9.9660   -8.6120    0.0000 C   0  0
   10.6800   -9.0250    0.0000 C   0  0
   11.3950   -8.6120    0.0000 C   0  0
   11.3950   -7.7870    0.0000 C   0  0
   12.1090   -7.3750    0.0000 C   0  0
   12.8240   -7.7870    0.0000 C   0  0
   13.5380   -7.3750    0.0000 C   0  0
   14.2530   -7.7870    0.0000 C   0  0
   14.2530   -8.6120    0.0000 C   0  0
   14.9670   -9.0250    0.0000 C   0  0
   14.9670   -9.8500    0.0000 C   0  0
   15.6820  -10.2620    0.0000 C   0  0
   16.3960   -9.8500    0.0000 O   0  0
   14.9670  -16.4500    0.0000 C   0  0
   14.2530  -16.0370    0.0000 C   0  0
   13.5380  -16.4500    0.0000 C   0  0
   12.8240  -16.0370    0.0000 C   0  0
   12.8240  -15.2120    0.0000 C   0  0
   12.1090  -14.8000    0.0000 C   0  0
   11.3950  -15.2120    0.0000 C   0  0
   11.3950  -16.0370    0.0000 C   0  0
   10.6800  -16.4500    0.0000 C   0  0
    9.9660  -16.0370    0.0000 C   0  0
    9.9660  -15.2120    0.0000 C   0  0
    9.2520  -14.8000    0.0000 C   0  0
    9.2520  -13.9750    0.0000 C   0  0
    9.9660  -13.5620    0.0000 C   0  0
    9.9660  -12.7370    0.0000 C   0  0
   10.6800  -12.3250    0.0000 C   0  0
   11.3950  -12.7370    0.0000 C   0  0
   12.1090  -12.3250    0.0000 C   0  0
   12.8240  -12.7370    0.0000 C   0  0
   13.5380  -12.3250    0.0000 C   0  0
   14.2530  -12.7370    0.0000 C   0  0
   14.9670  -12.3250    0.0000 C   0  0
   14.9670  -11.5000    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08386

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15063

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   12.1920   -9.5650    0.0000 C   0  0
   11.4770   -9.9780    0.0000 C   0  0  1  0  0  0
   10.7620   -9.5650    0.0000 C   0  0
   12.9060   -9.9780    0.0000 O   0  0
   10.0480   -9.9780    0.0000 O   0  0
   11.4770  -10.8020    0.0000 O   0  0
   13.6200   -9.5650    0.0000 P   0  0
   14.0330  -10.2790    0.0000 O   0  0
   13.2080   -8.8500    0.0000 O   0  5
   14.3350   -9.1520    0.0000 O   0  0
   15.0490   -9.5650    0.0000 C   0  0
   15.7640   -9.1520    0.0000 C   0  0
   16.4780   -9.5650    0.0000 N   0  3
   16.8910   -8.8500    0.0000 C   0  0
   17.1930   -9.9780    0.0000 C   0  0
   16.0660  -10.2790    0.0000 C   0  0
   10.0480  -17.4020    0.0000 C   0  0
    9.3340  -16.9900    0.0000 C   0  0
    9.3340  -16.1650    0.0000 C   0  0
    8.6190  -15.7520    0.0000 C   0  0
    8.6190  -14.9280    0.0000 C   0  0
    7.9050  -14.5150    0.0000 C   0  0
    7.9050  -13.6900    0.0000 C   0  0
    7.1900  -13.2780    0.0000 C   0  0
    6.4760  -13.6900    0.0000 C   0  0
    5.7610  -13.2780    0.0000 C   0  0
    5.7610  -12.4520    0.0000 C   0  0
    5.0470  -12.0400    0.0000 C   0  0
    5.0470  -11.2150    0.0000 C   0  0
    5.7610  -10.8020    0.0000 C   0  0
    5.7610   -9.9780    0.0000 C   0  0
    6.4760   -9.5650    0.0000 C   0  0
    7.1900   -9.9780    0.0000 C   0  0
    7.9050   -9.5650    0.0000 C   0  0
    8.6190   -9.9780    0.0000 C   0  0
    9.3340   -9.5650    0.0000 C   0  0
    9.3340   -8.7400    0.0000 O   0  0
   16.4780  -16.9900    0.0000 C   0  0
   15.7640  -17.4020    0.0000 C   0  0
   15.7640  -18.2280    0.0000 C   0  0
   15.0490  -18.6400    0.0000 C   0  0
   14.3350  -18.2280    0.0000 C   0  0
   13.6200  -18.6400    0.0000 C   0  0
   12.9060  -18.2280    0.0000 C   0  0
   12.9060  -17.4020    0.0000 C   0  0
   12.1920  -16.9900    0.0000 C   0  0
   12.1920  -16.1650    0.0000 C   0  0
   12.9060  -15.7520    0.0000 C   0  0
   12.9060  -14.9280    0.0000 C   0  0
   13.6200  -14.5150    0.0000 C   0  0
   14.3350  -14.9280    0.0000 C   0  0
   15.0490  -14.5150    0.0000 C   0  0
   15.0490  -13.6900    0.0000 C   0  0
   14.3350  -13.2780    0.0000 C   0  0
   13.6200  -13.6900    0.0000 C   0  0
   12.9060  -13.2780    0.0000 C   0  0
   12.9060  -12.4520    0.0000 C   0  0
   12.1920  -12.0400    0.0000 C   0  0
   12.1920  -11.2150    0.0000 C   0  0
   12.9060  -10.8020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08387

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15064

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   17.9200   -2.6150    0.0000 C   0  0
   17.2060   -3.0280    0.0000 C   0  0  1  0  0  0
   17.2060   -3.8530    0.0000 C   0  0
   18.6350   -3.0280    0.0000 O   0  0
   17.9200   -4.2650    0.0000 O   0  0
   16.4910   -2.6150    0.0000 O   0  0
   19.3490   -2.6150    0.0000 P   0  0
   19.7620   -3.3300    0.0000 O   0  0
   18.9360   -1.9010    0.0000 O   0  5
   20.0640   -2.2030    0.0000 O   0  0
   20.7780   -2.6150    0.0000 C   0  0
   21.4920   -2.2030    0.0000 C   0  0
   22.2070   -2.6150    0.0000 N   0  3
   22.6190   -1.9010    0.0000 C   0  0
   22.9210   -3.0280    0.0000 C   0  0
   21.7940   -3.3300    0.0000 C   0  0
   26.4940  -11.6900    0.0000 C   0  0
   25.7790  -11.2780    0.0000 C   0  0
   25.7790  -10.4530    0.0000 C   0  0
   25.0650  -10.0400    0.0000 C   0  0
   25.0650   -9.2150    0.0000 C   0  0
   24.3500   -8.8030    0.0000 C   0  0
   24.3500   -7.9780    0.0000 C   0  0
   23.6360   -7.5650    0.0000 C   0  0
   23.6360   -6.7400    0.0000 C   0  0
   22.9210   -6.3280    0.0000 C   0  0
   22.2070   -6.7400    0.0000 C   0  0
   22.2070   -7.5650    0.0000 C   0  0
   21.4920   -7.9780    0.0000 C   0  0
   20.7780   -7.5650    0.0000 C   0  0
   20.0640   -7.9780    0.0000 C   0  0
   19.3490   -7.5650    0.0000 C   0  0
   19.3490   -6.7400    0.0000 C   0  0
   18.6350   -6.3280    0.0000 C   0  0
   18.6350   -5.5030    0.0000 C   0  0
   17.9200   -5.0900    0.0000 C   0  0
   17.2060   -5.5030    0.0000 O   0  0
   -0.6560   -2.6150    0.0000 C   0  0
    0.0580   -3.0280    0.0000 C   0  0
    0.7730   -2.6150    0.0000 C   0  0
    1.4870   -3.0280    0.0000 C   0  0
    2.2020   -2.6150    0.0000 C   0  0
    2.9160   -3.0280    0.0000 C   0  0
    3.6310   -2.6150    0.0000 C   0  0
    4.3450   -3.0280    0.0000 C   0  0
    5.0600   -2.6150    0.0000 C   0  0
    5.7740   -3.0280    0.0000 C   0  0
    6.4890   -2.6150    0.0000 C   0  0
    7.2030   -3.0280    0.0000 C   0  0
    7.9180   -2.6150    0.0000 C   0  0
    8.6320   -3.0280    0.0000 C   0  0
    9.3460   -2.6150    0.0000 C   0  0
   10.0610   -3.0280    0.0000 C   0  0
   10.7750   -2.6150    0.0000 C   0  0
   11.4900   -3.0280    0.0000 C   0  0
   12.2040   -2.6150    0.0000 C   0  0
   12.9190   -3.0280    0.0000 C   0  0
   13.6330   -2.6150    0.0000 C   0  0
   14.3480   -3.0280    0.0000 C   0  0
   15.0620   -2.6150    0.0000 C   0  0
   15.7770   -3.0280    0.0000 C   0  0
   15.7770   -3.8530    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/24:0)

> <Source_Id>
HMDB08388

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15065

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.9820  -15.4090    0.0000 C   0  0
   18.2680  -14.9960    0.0000 C   0  0  1  0  0  0
   18.2680  -14.1720    0.0000 C   0  0
   19.6970  -14.9960    0.0000 O   0  0
   17.5540  -13.7590    0.0000 O   0  0
   17.5540  -15.4090    0.0000 O   0  0
   20.4120  -15.4090    0.0000 P   0  0
   20.8240  -14.6950    0.0000 O   0  0
   19.9990  -16.1240    0.0000 O   0  5
   21.1260  -15.8220    0.0000 O   0  0
   21.8400  -15.4090    0.0000 C   0  0
   22.5550  -15.8220    0.0000 C   0  0
   23.2690  -15.4090    0.0000 N   0  3
   23.6820  -16.1240    0.0000 C   0  0
   23.9840  -14.9960    0.0000 C   0  0
   22.8570  -14.6950    0.0000 C   0  0
   21.1260   -7.5720    0.0000 C   0  0
   20.4120   -7.9840    0.0000 C   0  0
   19.6970   -7.5720    0.0000 C   0  0
   18.9820   -7.9840    0.0000 C   0  0
   18.2680   -7.5720    0.0000 C   0  0
   17.5540   -7.9840    0.0000 C   0  0
   16.8390   -7.5720    0.0000 C   0  0
   16.1250   -7.9840    0.0000 C   0  0
   15.4100   -7.5720    0.0000 C   0  0
   14.6960   -7.9840    0.0000 C   0  0
   14.6960   -8.8090    0.0000 C   0  0
   13.9810   -9.2220    0.0000 C   0  0
   13.9810  -10.0460    0.0000 C   0  0
   14.6960  -10.4590    0.0000 C   0  0
   15.4100  -10.0460    0.0000 C   0  0
   16.1250  -10.4590    0.0000 C   0  0
   16.1250  -11.2840    0.0000 C   0  0
   16.8390  -11.6960    0.0000 C   0  0
   16.8390  -12.5220    0.0000 C   0  0
   17.5540  -12.9340    0.0000 C   0  0
   18.2680  -12.5220    0.0000 O   0  0
    1.1210  -16.6460    0.0000 C   0  0
    1.8350  -16.2340    0.0000 C   0  0
    2.5500  -16.6460    0.0000 C   0  0
    3.2640  -16.2340    0.0000 C   0  0
    3.9790  -16.6460    0.0000 C   0  0
    4.6930  -16.2340    0.0000 C   0  0
    5.4080  -16.6460    0.0000 C   0  0
    6.1220  -16.2340    0.0000 C   0  0
    6.1220  -15.4090    0.0000 C   0  0
    6.8360  -14.9960    0.0000 C   0  0
    7.5510  -15.4090    0.0000 C   0  0
    8.2660  -14.9960    0.0000 C   0  0
    8.9800  -15.4090    0.0000 C   0  0
    9.6940  -14.9960    0.0000 C   0  0
   10.4090  -15.4090    0.0000 C   0  0
   11.1230  -14.9960    0.0000 C   0  0
   11.8380  -15.4090    0.0000 C   0  0
   12.5520  -14.9960    0.0000 C   0  0
   13.2670  -15.4090    0.0000 C   0  0
   13.9810  -14.9960    0.0000 C   0  0
   14.6960  -15.4090    0.0000 C   0  0
   15.4100  -14.9960    0.0000 C   0  0
   16.1250  -15.4090    0.0000 C   0  0
   16.8390  -14.9960    0.0000 C   0  0
   16.8390  -14.1720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/24:1(15Z))

> <Source_Id>
HMDB08389

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15066

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   13.1490   -9.1120    0.0000 C   0  0
   12.4350   -9.5240    0.0000 C   0  0
   11.7200   -9.1120    0.0000 C   0  0
   13.8640   -9.5240    0.0000 O   0  0
   11.0060   -9.5240    0.0000 O   0  0
   12.4350  -10.3490    0.0000 O   0  0
   14.5780   -9.1120    0.0000 P   0  0
   14.9910   -9.8260    0.0000 O   0  0
   14.1660   -8.3970    0.0000 O   0  5
   15.2920   -8.6990    0.0000 O   0  0
   16.0070   -9.1120    0.0000 C   0  0
   16.7220   -8.6990    0.0000 C   0  0
   17.4360   -9.1120    0.0000 N   0  3
   17.8480   -8.3970    0.0000 C   0  0
   18.1500   -9.5240    0.0000 C   0  0
   17.0230   -9.8260    0.0000 C   0  0
   11.0060  -16.9490    0.0000 C   0  0
   10.2910  -16.5370    0.0000 C   0  0
   10.2910  -15.7120    0.0000 C   0  0
    9.5770  -15.2990    0.0000 C   0  0
    9.5770  -14.4740    0.0000 C   0  0
    8.8620  -14.0620    0.0000 C   0  0
    8.8620  -13.2370    0.0000 C   0  0
    8.1480  -12.8240    0.0000 C   0  0
    7.4330  -13.2370    0.0000 C   0  0
    6.7190  -12.8240    0.0000 C   0  0
    6.7190  -11.9990    0.0000 C   0  0
    6.0040  -11.5870    0.0000 C   0  0
    6.0040  -10.7620    0.0000 C   0  0
    6.7190  -10.3490    0.0000 C   0  0
    6.7190   -9.5240    0.0000 C   0  0
    7.4330   -9.1120    0.0000 C   0  0
    8.1480   -9.5240    0.0000 C   0  0
    8.8620   -9.1120    0.0000 C   0  0
    9.5770   -9.5240    0.0000 C   0  0
   10.2910   -9.1120    0.0000 C   0  0
   10.2910   -8.2870    0.0000 O   0  0
   11.7200  -10.7620    0.0000 C   0  0
   11.7200  -11.5870    0.0000 C   0  0
   12.4350  -11.9990    0.0000 C   0  0
   12.4350  -12.8240    0.0000 C   0  0
   13.1490  -13.2370    0.0000 C   0  0
   13.1490  -14.0620    0.0000 C   0  0
   13.8640  -14.4740    0.0000 C   0  0
   13.8640  -15.2990    0.0000 C   0  0
   14.5780  -15.7120    0.0000 C   0  0
   14.5780  -16.5370    0.0000 C   0  0
   15.2920  -16.9490    0.0000 C   0  0
   15.2920  -17.7740    0.0000 C   0  0
   16.0070  -18.1870    0.0000 C   0  0
   16.0070  -19.0120    0.0000 C   0  0
   16.7220  -19.4240    0.0000 C   0  0
   16.7220  -20.2490    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/dm16:0)

> <Source_Id>
HMDB08390

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15067

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   14.2400  -14.3070    0.0000 C   0  0
   14.9550  -13.8950    0.0000 C   0  0
   15.6690  -14.3070    0.0000 C   0  0
   13.5260  -13.8950    0.0000 O   0  0
   16.3840  -13.8950    0.0000 O   0  0
   14.9550  -13.0700    0.0000 O   0  0
   12.8110  -14.3070    0.0000 P   0  0
   12.3990  -13.5930    0.0000 O   0  0
   13.2240  -15.0220    0.0000 O   0  5
   12.0970  -14.7200    0.0000 O   0  0
   11.3820  -14.3070    0.0000 C   0  0
   10.6680  -14.7200    0.0000 C   0  0
    9.9530  -14.3070    0.0000 N   0  3
    9.5410  -15.0220    0.0000 C   0  0
    9.2390  -13.8950    0.0000 C   0  0
   10.3660  -13.5930    0.0000 C   0  0
   27.1010  -15.1320    0.0000 C   0  0
   26.3860  -15.5450    0.0000 C   0  0
   25.6720  -15.1320    0.0000 C   0  0
   24.9570  -15.5450    0.0000 C   0  0
   24.2430  -15.1320    0.0000 C   0  0
   23.5280  -15.5450    0.0000 C   0  0
   22.8140  -15.1320    0.0000 C   0  0
   22.0990  -15.5450    0.0000 C   0  0
   21.3850  -15.1320    0.0000 C   0  0
   21.3850  -14.3070    0.0000 C   0  0
   22.0990  -13.8950    0.0000 C   0  0
   22.0990  -13.0700    0.0000 C   0  0
   21.3850  -12.6570    0.0000 C   0  0
   20.6700  -13.0700    0.0000 C   0  0
   20.6700  -13.8950    0.0000 C   0  0
   19.9560  -14.3070    0.0000 C   0  0
   19.2420  -13.8950    0.0000 C   0  0
   18.5270  -14.3070    0.0000 C   0  0
   17.8130  -13.8950    0.0000 C   0  0
   17.0980  -14.3070    0.0000 C   0  0
   17.0980  -15.1320    0.0000 O   0  0
   14.2400  -12.6570    0.0000 C   0  0
   14.2400  -11.8320    0.0000 C   0  0
   14.9550  -11.4200    0.0000 C   0  0
   15.6690  -11.8320    0.0000 C   0  0
   16.3840  -11.4200    0.0000 C   0  0
   17.0980  -11.8320    0.0000 C   0  0
   17.8130  -11.4200    0.0000 C   0  0
   18.5270  -11.8320    0.0000 C   0  0
   19.2420  -11.4200    0.0000 C   0  0
   19.9560  -11.8320    0.0000 C   0  0
   20.6700  -11.4200    0.0000 C   0  0
   21.3850  -11.8320    0.0000 C   0  0
   22.0990  -11.4200    0.0000 C   0  0
   22.8140  -11.8320    0.0000 C   0  0
   23.5280  -11.4200    0.0000 C   0  0
   24.2430  -11.8320    0.0000 C   0  0
   24.9570  -11.4200    0.0000 C   0  0
   25.6720  -11.8320    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/dm18:0)

> <Source_Id>
HMDB08391

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15068

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   12.3840  -10.9010    0.0000 C   0  0
   11.6690  -11.3140    0.0000 C   0  0
   10.9550  -10.9010    0.0000 C   0  0
   13.0980  -11.3140    0.0000 O   0  0
   10.2400  -11.3140    0.0000 O   0  0
   11.6690  -12.1390    0.0000 O   0  0
   13.8130  -10.9010    0.0000 P   0  0
   14.2250  -11.6160    0.0000 O   0  0
   13.4000  -10.1870    0.0000 O   0  5
   14.5270  -10.4890    0.0000 O   0  0
   15.2420  -10.9010    0.0000 C   0  0
   15.9560  -10.4890    0.0000 C   0  0
   16.6710  -10.9010    0.0000 N   0  3
   17.0830  -10.1870    0.0000 C   0  0
   17.3850  -11.3140    0.0000 C   0  0
   16.2580  -11.6160    0.0000 C   0  0
   10.2400  -18.7390    0.0000 C   0  0
    9.5260  -18.3260    0.0000 C   0  0
    9.5260  -17.5010    0.0000 C   0  0
    8.8120  -17.0890    0.0000 C   0  0
    8.8120  -16.2640    0.0000 C   0  0
    8.0970  -15.8510    0.0000 C   0  0
    8.0970  -15.0260    0.0000 C   0  0
    7.3830  -14.6140    0.0000 C   0  0
    6.6680  -15.0260    0.0000 C   0  0
    5.9540  -14.6140    0.0000 C   0  0
    5.9540  -13.7890    0.0000 C   0  0
    5.2390  -13.3760    0.0000 C   0  0
    5.2390  -12.5510    0.0000 C   0  0
    5.9540  -12.1390    0.0000 C   0  0
    5.9540  -11.3140    0.0000 C   0  0
    6.6680  -10.9010    0.0000 C   0  0
    7.3830  -11.3140    0.0000 C   0  0
    8.0970  -10.9010    0.0000 C   0  0
    8.8120  -11.3140    0.0000 C   0  0
    9.5260  -10.9010    0.0000 C   0  0
    9.5260  -10.0760    0.0000 O   0  0
   10.9550  -12.5510    0.0000 C   0  0
   10.9550  -13.3760    0.0000 C   0  0
   11.6690  -13.7890    0.0000 C   0  0
   12.3840  -13.3760    0.0000 C   0  0
   13.0980  -13.7890    0.0000 C   0  0
   13.8130  -13.3760    0.0000 C   0  0
   14.5270  -13.7890    0.0000 C   0  0
   15.2420  -13.3760    0.0000 C   0  0
   15.9560  -13.7890    0.0000 C   0  0
   16.6710  -13.3760    0.0000 C   0  0
   17.3850  -13.7890    0.0000 C   0  0
   17.3850  -14.6140    0.0000 C   0  0
   16.6710  -15.0260    0.0000 C   0  0
   15.9560  -14.6140    0.0000 C   0  0
   15.2420  -15.0260    0.0000 C   0  0
   14.5270  -14.6140    0.0000 C   0  0
   13.8130  -15.0260    0.0000 C   0  0
   13.0980  -14.6140    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/dm18:1(11Z))

> <Source_Id>
HMDB08392

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15069

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   13.6450   -9.1120    0.0000 C   0  0
   12.9300   -9.5250    0.0000 C   0  0
   12.2160   -9.1120    0.0000 C   0  0
   14.3590   -9.5250    0.0000 O   0  0
   11.5010   -9.5250    0.0000 O   0  0
   12.9300  -10.3500    0.0000 O   0  0
   15.0740   -9.1120    0.0000 P   0  0
   15.4860   -9.8270    0.0000 O   0  0
   14.6610   -8.3980    0.0000 O   0  5
   15.7880   -8.7000    0.0000 O   0  0
   16.5020   -9.1120    0.0000 C   0  0
   17.2170   -8.7000    0.0000 C   0  0
   17.9310   -9.1120    0.0000 N   0  3
   18.3440   -8.3980    0.0000 C   0  0
   18.6460   -9.5250    0.0000 C   0  0
   17.5190   -9.8270    0.0000 C   0  0
   11.5010  -16.9500    0.0000 C   0  0
   10.7870  -16.5370    0.0000 C   0  0
   10.7870  -15.7120    0.0000 C   0  0
   10.0720  -15.3000    0.0000 C   0  0
   10.0720  -14.4750    0.0000 C   0  0
    9.3580  -14.0620    0.0000 C   0  0
    9.3580  -13.2370    0.0000 C   0  0
    8.6430  -12.8250    0.0000 C   0  0
    7.9290  -13.2370    0.0000 C   0  0
    7.2140  -12.8250    0.0000 C   0  0
    7.2140  -12.0000    0.0000 C   0  0
    6.5000  -11.5870    0.0000 C   0  0
    6.5000  -10.7620    0.0000 C   0  0
    7.2140  -10.3500    0.0000 C   0  0
    7.2140   -9.5250    0.0000 C   0  0
    7.9290   -9.1120    0.0000 C   0  0
    8.6430   -9.5250    0.0000 C   0  0
    9.3580   -9.1120    0.0000 C   0  0
   10.0720   -9.5250    0.0000 C   0  0
   10.7870   -9.1120    0.0000 C   0  0
   10.7870   -8.2870    0.0000 O   0  0
   12.2160  -10.7620    0.0000 C   0  0
   12.2160  -11.5870    0.0000 C   0  0
   12.9300  -12.0000    0.0000 C   0  0
   13.6450  -11.5870    0.0000 C   0  0
   14.3590  -12.0000    0.0000 C   0  0
   15.0740  -11.5870    0.0000 C   0  0
   15.7880  -12.0000    0.0000 C   0  0
   16.5020  -11.5870    0.0000 C   0  0
   17.2170  -12.0000    0.0000 C   0  0
   17.2170  -12.8250    0.0000 C   0  0
   16.5020  -13.2370    0.0000 C   0  0
   15.7880  -12.8250    0.0000 C   0  0
   15.0740  -13.2370    0.0000 C   0  0
   14.3590  -12.8250    0.0000 C   0  0
   13.6450  -13.2370    0.0000 C   0  0
   12.9300  -12.8250    0.0000 C   0  0
   12.2160  -13.2370    0.0000 C   0  0
   11.5010  -12.8250    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(5Z,8Z,11Z)/dm18:1(9Z))

> <Source_Id>
HMDB08393

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(5Z,8Z,11Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15070

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.0720  -12.0500    0.0000 C   0  0
   29.0720  -12.8750    0.0000 C   0  0  1  0  0  0
   28.3580  -13.2880    0.0000 C   0  0
   29.7870  -11.6380    0.0000 O   0  0
   27.6430  -12.8750    0.0000 O   0  0
   29.7870  -13.2880    0.0000 O   0  0
   29.7870  -10.8130    0.0000 P   0  0
   28.9620  -10.8130    0.0000 O   0  0
   30.6120  -10.8130    0.0000 O   0  5
   29.7870   -9.9880    0.0000 O   0  0
   30.5010   -9.5750    0.0000 C   0  0
   30.5010   -8.7500    0.0000 C   0  0
   31.2160   -8.3380    0.0000 N   0  3
   31.6280   -9.0520    0.0000 C   0  0
   30.8030   -7.6230    0.0000 C   0  0
   31.9300   -7.9250    0.0000 C   0  0
   24.0710  -14.1130    0.0000 C   0  0
   23.3560  -14.5250    0.0000 C   0  0
   23.3560  -15.3500    0.0000 C   0  0
   22.6420  -15.7630    0.0000 C   0  0
   22.6420  -16.5880    0.0000 C   0  0
   21.9270  -17.0000    0.0000 C   0  0
   21.2130  -16.5880    0.0000 C   0  0
   21.2130  -15.7630    0.0000 C   0  0
   20.4980  -15.3500    0.0000 C   0  0
   20.4980  -14.5250    0.0000 C   0  0
   21.2130  -14.1130    0.0000 C   0  0
   21.2130  -13.2880    0.0000 C   0  0
   21.9270  -12.8750    0.0000 C   0  0
   22.6420  -13.2880    0.0000 C   0  0
   23.3560  -12.8750    0.0000 C   0  0
   24.0710  -13.2880    0.0000 C   0  0
   24.7850  -12.8750    0.0000 C   0  0
   25.5000  -13.2880    0.0000 C   0  0
   26.2140  -12.8750    0.0000 C   0  0
   26.9290  -13.2880    0.0000 C   0  0
   26.9290  -14.1130    0.0000 O   0  0
   39.7890  -13.2880    0.0000 C   0  0
   39.0750  -12.8750    0.0000 C   0  0
   38.3600  -13.2880    0.0000 C   0  0
   37.6460  -12.8750    0.0000 C   0  0
   36.9310  -13.2880    0.0000 C   0  0
   36.2170  -12.8750    0.0000 C   0  0
   35.5020  -13.2880    0.0000 C   0  0
   34.7880  -12.8750    0.0000 C   0  0
   34.0730  -13.2880    0.0000 C   0  0
   33.3590  -12.8750    0.0000 C   0  0
   32.6440  -13.2880    0.0000 C   0  0
   31.9300  -12.8750    0.0000 C   0  0
   31.2160  -13.2880    0.0000 C   0  0
   30.5010  -12.8750    0.0000 C   0  0
   30.5010  -12.0500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/14:0)

> <Source_Id>
HMDB08394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15071

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   27.3760   -7.6470    0.0000 C   0  0
   27.3760   -6.8220    0.0000 C   0  0  1  0  0  0
   26.6610   -6.4100    0.0000 C   0  0
   26.6610   -8.0600    0.0000 O   0  0
   25.9470   -6.8220    0.0000 O   0  0
   28.0900   -6.4100    0.0000 O   0  0
   26.6610   -8.8850    0.0000 P   0  0
   25.8360   -8.8850    0.0000 O   0  0
   27.4860   -8.8850    0.0000 O   0  5
   26.6610   -9.7100    0.0000 O   0  0
   25.9470  -10.1220    0.0000 C   0  0
   25.9470  -10.9470    0.0000 C   0  0
   25.2320  -11.3600    0.0000 N   0  3
   24.8200  -10.6450    0.0000 C   0  0
   25.6450  -12.0740    0.0000 C   0  0
   24.5180  -11.7720    0.0000 C   0  0
   23.8040   -3.1100    0.0000 C   0  0
   23.0890   -2.6970    0.0000 C   0  0
   22.3750   -3.1100    0.0000 C   0  0
   21.6600   -2.6970    0.0000 C   0  0
   20.9460   -3.1100    0.0000 C   0  0
   20.2310   -2.6970    0.0000 C   0  0
   19.5170   -3.1100    0.0000 C   0  0
   19.5170   -3.9350    0.0000 C   0  0
   18.8020   -4.3470    0.0000 C   0  0
   18.8020   -5.1720    0.0000 C   0  0
   19.5170   -5.5850    0.0000 C   0  0
   19.5170   -6.4100    0.0000 C   0  0
   20.2310   -6.8220    0.0000 C   0  0
   20.9460   -6.4100    0.0000 C   0  0
   21.6600   -6.8220    0.0000 C   0  0
   22.3750   -6.4100    0.0000 C   0  0
   23.0890   -6.8220    0.0000 C   0  0
   23.8040   -6.4100    0.0000 C   0  0
   24.5180   -6.8220    0.0000 C   0  0
   25.2320   -6.4100    0.0000 C   0  0
   25.2320   -5.5850    0.0000 O   0  0
   37.3780   -5.1720    0.0000 C   0  0
   36.6640   -5.5850    0.0000 C   0  0
   35.9500   -5.1720    0.0000 C   0  0
   35.2350   -5.5850    0.0000 C   0  0
   34.5210   -5.1720    0.0000 C   0  0
   33.8060   -5.5850    0.0000 C   0  0
   33.8060   -6.4100    0.0000 C   0  0
   33.0920   -6.8220    0.0000 C   0  0
   32.3770   -6.4100    0.0000 C   0  0
   31.6630   -6.8220    0.0000 C   0  0
   30.9480   -6.4100    0.0000 C   0  0
   30.2340   -6.8220    0.0000 C   0  0
   29.5190   -6.4100    0.0000 C   0  0
   28.8050   -6.8220    0.0000 C   0  0
   28.8050   -7.6470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/14:1(9Z))

> <Source_Id>
HMDB08395

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15072

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.2030   -9.1590    0.0000 C   0  0
   28.2030   -8.3340    0.0000 C   0  0  1  0  0  0
   27.4890   -7.9220    0.0000 C   0  0
   27.4890   -9.5720    0.0000 O   0  0
   26.7740   -8.3340    0.0000 O   0  0
   28.9180   -7.9220    0.0000 O   0  0
   27.4890  -10.3970    0.0000 P   0  0
   28.3140  -10.3970    0.0000 O   0  0
   26.6640  -10.3970    0.0000 O   0  5
   27.4890  -11.2220    0.0000 O   0  0
   26.7740  -11.6340    0.0000 C   0  0
   26.7740  -12.4590    0.0000 C   0  0
   26.0600  -12.8720    0.0000 N   0  3
   25.6470  -12.1570    0.0000 C   0  0
   26.4720  -13.5860    0.0000 C   0  0
   25.3460  -13.2840    0.0000 C   0  0
   23.2020  -14.5220    0.0000 C   0  0
   22.4880  -14.1090    0.0000 C   0  0
   22.4880  -13.2840    0.0000 C   0  0
   23.2020  -12.8720    0.0000 C   0  0
   23.2020  -12.0470    0.0000 C   0  0
   23.9160  -11.6340    0.0000 C   0  0
   23.9160  -10.8090    0.0000 C   0  0
   23.2020  -10.3970    0.0000 C   0  0
   22.4880  -10.8090    0.0000 C   0  0
   21.7730  -10.3970    0.0000 C   0  0
   21.7730   -9.5720    0.0000 C   0  0
   21.0590   -9.1590    0.0000 C   0  0
   21.0590   -8.3340    0.0000 C   0  0
   21.7730   -7.9220    0.0000 C   0  0
   22.4880   -8.3340    0.0000 C   0  0
   23.2020   -7.9220    0.0000 C   0  0
   23.9160   -8.3340    0.0000 C   0  0
   24.6310   -7.9220    0.0000 C   0  0
   25.3460   -8.3340    0.0000 C   0  0
   26.0600   -7.9220    0.0000 C   0  0
   26.0600   -7.0970    0.0000 O   0  0
   39.6350   -8.3340    0.0000 C   0  0
   38.9200   -7.9220    0.0000 C   0  0
   38.2060   -8.3340    0.0000 C   0  0
   37.4920   -7.9220    0.0000 C   0  0
   36.7770   -8.3340    0.0000 C   0  0
   36.0620   -7.9220    0.0000 C   0  0
   35.3480   -8.3340    0.0000 C   0  0
   34.6340   -7.9220    0.0000 C   0  0
   33.9190   -8.3340    0.0000 C   0  0
   33.2050   -7.9220    0.0000 C   0  0
   32.4900   -8.3340    0.0000 C   0  0
   31.7760   -7.9220    0.0000 C   0  0
   31.0610   -8.3340    0.0000 C   0  0
   30.3470   -7.9220    0.0000 C   0  0
   29.6320   -8.3340    0.0000 C   0  0
   29.6320   -9.1590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/15:0)

> <Source_Id>
HMDB08396

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15073

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   25.8560  -12.6470    0.0000 C   0  0
   25.8560  -13.4720    0.0000 C   0  0  1  0  0  0
   25.1410  -13.8850    0.0000 C   0  0
   26.5700  -12.2350    0.0000 O   0  0
   24.4260  -13.4720    0.0000 O   0  0
   26.5700  -13.8850    0.0000 O   0  0
   26.5700  -11.4100    0.0000 P   0  0
   25.7450  -11.4100    0.0000 O   0  0
   27.3950  -11.4100    0.0000 O   0  5
   26.5700  -10.5850    0.0000 O   0  0
   27.2840  -10.1720    0.0000 C   0  0
   27.2840   -9.3470    0.0000 C   0  0
   27.9990   -8.9350    0.0000 N   0  3
   28.4110   -9.6490    0.0000 C   0  0
   27.5860   -8.2200    0.0000 C   0  0
   28.7130   -8.5220    0.0000 C   0  0
   20.8540  -14.7100    0.0000 C   0  0
   20.1400  -15.1220    0.0000 C   0  0
   20.1400  -15.9470    0.0000 C   0  0
   19.4250  -16.3600    0.0000 C   0  0
   19.4250  -17.1850    0.0000 C   0  0
   18.7110  -17.5970    0.0000 C   0  0
   17.9960  -17.1850    0.0000 C   0  0
   17.9960  -16.3600    0.0000 C   0  0
   17.2820  -15.9470    0.0000 C   0  0
   17.2820  -15.1220    0.0000 C   0  0
   17.9960  -14.7100    0.0000 C   0  0
   17.9960  -13.8850    0.0000 C   0  0
   18.7110  -13.4720    0.0000 C   0  0
   19.4250  -13.8850    0.0000 C   0  0
   20.1400  -13.4720    0.0000 C   0  0
   20.8540  -13.8850    0.0000 C   0  0
   21.5690  -13.4720    0.0000 C   0  0
   22.2830  -13.8850    0.0000 C   0  0
   22.9980  -13.4720    0.0000 C   0  0
   23.7120  -13.8850    0.0000 C   0  0
   23.7120  -14.7100    0.0000 O   0  0
   38.0020  -13.8850    0.0000 C   0  0
   37.2870  -13.4720    0.0000 C   0  0
   36.5720  -13.8850    0.0000 C   0  0
   35.8580  -13.4720    0.0000 C   0  0
   35.1440  -13.8850    0.0000 C   0  0
   34.4290  -13.4720    0.0000 C   0  0
   33.7150  -13.8850    0.0000 C   0  0
   33.0000  -13.4720    0.0000 C   0  0
   32.2860  -13.8850    0.0000 C   0  0
   31.5710  -13.4720    0.0000 C   0  0
   30.8570  -13.8850    0.0000 C   0  0
   30.1420  -13.4720    0.0000 C   0  0
   29.4280  -13.8850    0.0000 C   0  0
   28.7130  -13.4720    0.0000 C   0  0
   27.9990  -13.8850    0.0000 C   0  0
   27.2840  -13.4720    0.0000 C   0  0
   27.2840  -12.6470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB08397

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15074

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   26.1150   -6.9260    0.0000 C   0  0
   26.1150   -6.1010    0.0000 C   0  0  1  0  0  0
   25.4010   -5.6890    0.0000 C   0  0
   25.4010   -7.3390    0.0000 O   0  0
   24.6860   -6.1010    0.0000 O   0  0
   26.8300   -5.6890    0.0000 O   0  0
   25.4010   -8.1640    0.0000 P   0  0
   24.5760   -8.1640    0.0000 O   0  0
   26.2260   -8.1640    0.0000 O   0  5
   25.4010   -8.9890    0.0000 O   0  0
   24.6860   -9.4010    0.0000 C   0  0
   24.6860  -10.2260    0.0000 C   0  0
   23.9720  -10.6390    0.0000 N   0  3
   23.5590   -9.9240    0.0000 C   0  0
   24.3840  -11.3530    0.0000 C   0  0
   23.2570  -11.0510    0.0000 C   0  0
   22.5430   -2.3890    0.0000 C   0  0
   21.8280   -1.9760    0.0000 C   0  0
   21.1140   -2.3890    0.0000 C   0  0
   20.3990   -1.9760    0.0000 C   0  0
   19.6850   -2.3890    0.0000 C   0  0
   18.9700   -1.9760    0.0000 C   0  0
   18.2560   -2.3890    0.0000 C   0  0
   18.2560   -3.2140    0.0000 C   0  0
   17.5420   -3.6260    0.0000 C   0  0
   17.5420   -4.4510    0.0000 C   0  0
   18.2560   -4.8640    0.0000 C   0  0
   18.2560   -5.6890    0.0000 C   0  0
   18.9700   -6.1010    0.0000 C   0  0
   19.6850   -5.6890    0.0000 C   0  0
   20.3990   -6.1010    0.0000 C   0  0
   21.1140   -5.6890    0.0000 C   0  0
   21.8280   -6.1010    0.0000 C   0  0
   22.5430   -5.6890    0.0000 C   0  0
   23.2570   -6.1010    0.0000 C   0  0
   23.9720   -5.6890    0.0000 C   0  0
   23.9720   -4.8640    0.0000 O   0  0
   37.5470   -4.4510    0.0000 C   0  0
   36.8320   -4.8640    0.0000 C   0  0
   36.1180   -4.4510    0.0000 C   0  0
   35.4030   -4.8640    0.0000 C   0  0
   34.6890   -4.4510    0.0000 C   0  0
   33.9740   -4.8640    0.0000 C   0  0
   33.9740   -5.6890    0.0000 C   0  0
   33.2600   -6.1010    0.0000 C   0  0
   32.5450   -5.6890    0.0000 C   0  0
   31.8310   -6.1010    0.0000 C   0  0
   31.1160   -5.6890    0.0000 C   0  0
   30.4020   -6.1010    0.0000 C   0  0
   29.6880   -5.6890    0.0000 C   0  0
   28.9730   -6.1010    0.0000 C   0  0
   28.2580   -5.6890    0.0000 C   0  0
   27.5440   -6.1010    0.0000 C   0  0
   27.5440   -6.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/16:1(9Z))

> <Source_Id>
HMDB08398

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15075

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.5950  -15.1350    0.0000 C   0  0
   27.5950  -15.9600    0.0000 C   0  0  1  0  0  0
   26.8800  -16.3730    0.0000 C   0  0
   28.3090  -14.7230    0.0000 O   0  0
   26.1660  -15.9600    0.0000 O   0  0
   28.3090  -16.3730    0.0000 O   0  0
   28.3090  -13.8980    0.0000 P   0  0
   27.4840  -13.8980    0.0000 O   0  0
   29.1340  -13.8980    0.0000 O   0  5
   28.3090  -13.0730    0.0000 O   0  0
   29.0240  -12.6600    0.0000 C   0  0
   29.0240  -11.8350    0.0000 C   0  0
   29.7380  -11.4230    0.0000 N   0  3
   30.1510  -12.1370    0.0000 C   0  0
   29.3260  -10.7080    0.0000 C   0  0
   30.4530  -11.0100    0.0000 C   0  0
   22.5940  -17.1980    0.0000 C   0  0
   21.8790  -17.6100    0.0000 C   0  0
   21.8790  -18.4350    0.0000 C   0  0
   21.1650  -18.8480    0.0000 C   0  0
   21.1650  -19.6730    0.0000 C   0  0
   20.4500  -20.0850    0.0000 C   0  0
   19.7360  -19.6730    0.0000 C   0  0
   19.7360  -18.8480    0.0000 C   0  0
   19.0210  -18.4350    0.0000 C   0  0
   19.0210  -17.6100    0.0000 C   0  0
   19.7360  -17.1980    0.0000 C   0  0
   19.7360  -16.3730    0.0000 C   0  0
   20.4500  -15.9600    0.0000 C   0  0
   21.1650  -16.3730    0.0000 C   0  0
   21.8790  -15.9600    0.0000 C   0  0
   22.5940  -16.3730    0.0000 C   0  0
   23.3080  -15.9600    0.0000 C   0  0
   24.0220  -16.3730    0.0000 C   0  0
   24.7370  -15.9600    0.0000 C   0  0
   25.4510  -16.3730    0.0000 C   0  0
   25.4510  -17.1980    0.0000 O   0  0
   41.1700  -16.3730    0.0000 C   0  0
   40.4550  -15.9600    0.0000 C   0  0
   39.7410  -16.3730    0.0000 C   0  0
   39.0260  -15.9600    0.0000 C   0  0
   38.3120  -16.3730    0.0000 C   0  0
   37.5970  -15.9600    0.0000 C   0  0
   36.8830  -16.3730    0.0000 C   0  0
   36.1680  -15.9600    0.0000 C   0  0
   35.4540  -16.3730    0.0000 C   0  0
   34.7400  -15.9600    0.0000 C   0  0
   34.0250  -16.3730    0.0000 C   0  0
   33.3110  -15.9600    0.0000 C   0  0
   32.5960  -16.3730    0.0000 C   0  0
   31.8820  -15.9600    0.0000 C   0  0
   31.1670  -16.3730    0.0000 C   0  0
   30.4530  -15.9600    0.0000 C   0  0
   29.7380  -16.3730    0.0000 C   0  0
   29.0240  -15.9600    0.0000 C   0  0
   29.0240  -15.1350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB08399

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15076

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.0760  -10.1490    0.0000 C   0  0
   29.0760   -9.3240    0.0000 C   0  0  1  0  0  0
   28.3610   -8.9120    0.0000 C   0  0
   28.3610  -10.5620    0.0000 O   0  0
   27.6470   -9.3240    0.0000 O   0  0
   29.7900   -8.9120    0.0000 O   0  0
   28.3610  -11.3870    0.0000 P   0  0
   27.5360  -11.3870    0.0000 O   0  0
   29.1860  -11.3870    0.0000 O   0  5
   28.3610  -12.2120    0.0000 O   0  0
   27.6470  -12.6240    0.0000 C   0  0
   27.6470  -13.4490    0.0000 C   0  0
   26.9320  -13.8620    0.0000 N   0  3
   26.5200  -13.1470    0.0000 C   0  0
   27.3450  -14.5760    0.0000 C   0  0
   26.2180  -14.2740    0.0000 C   0  0
   25.5040   -5.6120    0.0000 C   0  0
   24.7890   -5.1990    0.0000 C   0  0
   24.0740   -5.6120    0.0000 C   0  0
   23.3600   -5.1990    0.0000 C   0  0
   22.6460   -5.6120    0.0000 C   0  0
   21.9310   -5.1990    0.0000 C   0  0
   21.2170   -5.6120    0.0000 C   0  0
   21.2170   -6.4370    0.0000 C   0  0
   20.5020   -6.8490    0.0000 C   0  0
   20.5020   -7.6740    0.0000 C   0  0
   21.2170   -8.0870    0.0000 C   0  0
   21.2170   -8.9120    0.0000 C   0  0
   21.9310   -9.3240    0.0000 C   0  0
   22.6460   -8.9120    0.0000 C   0  0
   23.3600   -9.3240    0.0000 C   0  0
   24.0740   -8.9120    0.0000 C   0  0
   24.7890   -9.3240    0.0000 C   0  0
   25.5040   -8.9120    0.0000 C   0  0
   26.2180   -9.3240    0.0000 C   0  0
   26.9320   -8.9120    0.0000 C   0  0
   26.9320   -8.0870    0.0000 O   0  0
   41.9360   -7.6740    0.0000 C   0  0
   41.2220   -8.0870    0.0000 C   0  0
   40.5070   -7.6740    0.0000 C   0  0
   39.7930   -8.0870    0.0000 C   0  0
   39.0780   -7.6740    0.0000 C   0  0
   38.3640   -8.0870    0.0000 C   0  0
   38.3640   -8.9120    0.0000 C   0  0
   37.6500   -9.3240    0.0000 C   0  0
   36.9350   -8.9120    0.0000 C   0  0
   36.2200   -9.3240    0.0000 C   0  0
   35.5060   -8.9120    0.0000 C   0  0
   34.7920   -9.3240    0.0000 C   0  0
   34.0770   -8.9120    0.0000 C   0  0
   33.3630   -9.3240    0.0000 C   0  0
   32.6480   -8.9120    0.0000 C   0  0
   31.9340   -9.3240    0.0000 C   0  0
   31.2190   -8.9120    0.0000 C   0  0
   30.5050   -9.3240    0.0000 C   0  0
   30.5050  -10.1490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB08400

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15077

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   26.6370   -8.5930    0.0000 C   0  0
   26.6370   -7.7680    0.0000 C   0  0  1  0  0  0
   25.9230   -7.3560    0.0000 C   0  0
   25.9230   -9.0060    0.0000 O   0  0
   25.2080   -7.7680    0.0000 O   0  0
   27.3520   -7.3560    0.0000 O   0  0
   25.9230   -9.8310    0.0000 P   0  0
   25.0980   -9.8310    0.0000 O   0  0
   26.7480   -9.8310    0.0000 O   0  5
   25.9230  -10.6560    0.0000 O   0  0
   25.2080  -11.0680    0.0000 C   0  0
   25.2080  -11.8930    0.0000 C   0  0
   24.4940  -12.3060    0.0000 N   0  3
   24.0810  -11.5910    0.0000 C   0  0
   24.9060  -13.0200    0.0000 C   0  0
   23.7790  -12.7180    0.0000 C   0  0
   23.0650   -4.0560    0.0000 C   0  0
   22.3500   -3.6430    0.0000 C   0  0
   21.6360   -4.0560    0.0000 C   0  0
   20.9210   -3.6430    0.0000 C   0  0
   20.2070   -4.0560    0.0000 C   0  0
   19.4920   -3.6430    0.0000 C   0  0
   18.7780   -4.0560    0.0000 C   0  0
   18.7780   -4.8810    0.0000 C   0  0
   18.0640   -5.2930    0.0000 C   0  0
   18.0640   -6.1180    0.0000 C   0  0
   18.7780   -6.5310    0.0000 C   0  0
   18.7780   -7.3560    0.0000 C   0  0
   19.4920   -7.7680    0.0000 C   0  0
   20.2070   -7.3560    0.0000 C   0  0
   20.9210   -7.7680    0.0000 C   0  0
   21.6360   -7.3560    0.0000 C   0  0
   22.3500   -7.7680    0.0000 C   0  0
   23.0650   -7.3560    0.0000 C   0  0
   23.7790   -7.7680    0.0000 C   0  0
   24.4940   -7.3560    0.0000 C   0  0
   24.4940   -6.5310    0.0000 O   0  0
   39.4980   -6.1180    0.0000 C   0  0
   38.7830   -6.5310    0.0000 C   0  0
   38.0690   -6.1180    0.0000 C   0  0
   37.3540   -6.5310    0.0000 C   0  0
   36.6400   -6.1180    0.0000 C   0  0
   35.9250   -6.5310    0.0000 C   0  0
   35.2110   -6.1180    0.0000 C   0  0
   34.4960   -6.5310    0.0000 C   0  0
   34.4960   -7.3560    0.0000 C   0  0
   33.7820   -7.7680    0.0000 C   0  0
   33.0670   -7.3560    0.0000 C   0  0
   32.3530   -7.7680    0.0000 C   0  0
   31.6380   -7.3560    0.0000 C   0  0
   30.9240   -7.7680    0.0000 C   0  0
   30.2100   -7.3560    0.0000 C   0  0
   29.4950   -7.7680    0.0000 C   0  0
   28.7810   -7.3560    0.0000 C   0  0
   28.0660   -7.7680    0.0000 C   0  0
   28.0660   -8.5930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB08401

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15078

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.0600   -8.6690    0.0000 C   0  0
   28.0600   -7.8440    0.0000 C   0  0  1  0  0  0
   27.3450   -7.4320    0.0000 C   0  0
   27.3450   -9.0820    0.0000 O   0  0
   26.6310   -7.8440    0.0000 O   0  0
   28.7740   -7.4320    0.0000 O   0  0
   27.3450   -9.9070    0.0000 P   0  0
   26.5200   -9.9070    0.0000 O   0  0
   28.1700   -9.9070    0.0000 O   0  5
   27.3450  -10.7320    0.0000 O   0  0
   26.6310  -11.1440    0.0000 C   0  0
   26.6310  -11.9690    0.0000 C   0  0
   25.9160  -12.3820    0.0000 N   0  3
   25.5040  -11.6670    0.0000 C   0  0
   26.3290  -13.0960    0.0000 C   0  0
   25.2020  -12.7940    0.0000 C   0  0
   20.2000   -1.6570    0.0000 C   0  0
   20.2000   -2.4820    0.0000 C   0  0
   20.9150   -2.8940    0.0000 C   0  0
   20.9150   -3.7190    0.0000 C   0  0
   21.6300   -4.1320    0.0000 C   0  0
   21.6300   -4.9570    0.0000 C   0  0
   20.9150   -5.3690    0.0000 C   0  0
   20.2000   -4.9570    0.0000 C   0  0
   19.4860   -5.3690    0.0000 C   0  0
   19.4860   -6.1940    0.0000 C   0  0
   20.2000   -6.6070    0.0000 C   0  0
   20.2000   -7.4320    0.0000 C   0  0
   20.9150   -7.8440    0.0000 C   0  0
   21.6300   -7.4320    0.0000 C   0  0
   22.3440   -7.8440    0.0000 C   0  0
   23.0580   -7.4320    0.0000 C   0  0
   23.7730   -7.8440    0.0000 C   0  0
   24.4870   -7.4320    0.0000 C   0  0
   25.2020   -7.8440    0.0000 C   0  0
   25.9160   -7.4320    0.0000 C   0  0
   25.9160   -6.6070    0.0000 O   0  0
   33.0610   -4.9570    0.0000 C   0  0
   33.7760   -5.3690    0.0000 C   0  0
   34.4900   -4.9570    0.0000 C   0  0
   35.2040   -5.3690    0.0000 C   0  0
   35.9190   -4.9570    0.0000 C   0  0
   36.6330   -5.3690    0.0000 C   0  0
   36.6330   -6.1940    0.0000 C   0  0
   35.9190   -6.6070    0.0000 C   0  0
   35.9190   -7.4320    0.0000 C   0  0
   35.2040   -7.8440    0.0000 C   0  0
   34.4900   -7.4320    0.0000 C   0  0
   33.7760   -7.8440    0.0000 C   0  0
   33.0610   -7.4320    0.0000 C   0  0
   32.3460   -7.8440    0.0000 C   0  0
   31.6320   -7.4320    0.0000 C   0  0
   30.9180   -7.8440    0.0000 C   0  0
   30.2030   -7.4320    0.0000 C   0  0
   29.4890   -7.8440    0.0000 C   0  0
   29.4890   -8.6690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08402

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15079

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.9100   -8.2680    0.0000 C   0  0
   18.1960   -7.8560    0.0000 C   0  0  1  0  0  0
   17.4810   -8.2680    0.0000 C   0  0
   19.6240   -7.8560    0.0000 O   0  0
   16.7670   -7.8560    0.0000 O   0  0
   18.1960   -7.0310    0.0000 O   0  0
   20.3390   -8.2680    0.0000 P   0  0
   20.7520   -7.5540    0.0000 O   0  0
   19.9260   -8.9830    0.0000 O   0  5
   21.0540   -8.6810    0.0000 O   0  0
   21.7680   -8.2680    0.0000 C   0  0
   22.4820   -8.6810    0.0000 C   0  0
   23.1970   -8.2680    0.0000 N   0  3
   23.6090   -8.9830    0.0000 C   0  0
   23.9110   -7.8560    0.0000 C   0  0
   22.7840   -7.5540    0.0000 C   0  0
   13.1940   -9.0930    0.0000 C   0  0
   12.4800   -9.5060    0.0000 C   0  0
   12.4800  -10.3310    0.0000 C   0  0
   11.7650  -10.7430    0.0000 C   0  0
   11.7650  -11.5680    0.0000 C   0  0
   11.0510  -11.9810    0.0000 C   0  0
   10.3360  -11.5680    0.0000 C   0  0
   10.3360  -10.7430    0.0000 C   0  0
    9.6220  -10.3310    0.0000 C   0  0
    9.6220   -9.5060    0.0000 C   0  0
   10.3360   -9.0930    0.0000 C   0  0
   10.3360   -8.2680    0.0000 C   0  0
   11.0510   -7.8560    0.0000 C   0  0
   11.7650   -8.2680    0.0000 C   0  0
   12.4800   -7.8560    0.0000 C   0  0
   13.1940   -8.2680    0.0000 C   0  0
   13.9090   -7.8560    0.0000 C   0  0
   14.6230   -8.2680    0.0000 C   0  0
   15.3380   -7.8560    0.0000 C   0  0
   16.0520   -8.2680    0.0000 C   0  0
   16.0520   -9.0930    0.0000 O   0  0
   16.0520   -5.7930    0.0000 C   0  0
   15.3380   -5.3810    0.0000 C   0  0
   14.6230   -5.7930    0.0000 C   0  0
   13.9090   -5.3810    0.0000 C   0  0
   13.1940   -5.7930    0.0000 C   0  0
   12.4800   -5.3810    0.0000 C   0  0
   12.4800   -4.5560    0.0000 C   0  0
   13.1940   -4.1430    0.0000 C   0  0
   13.1940   -3.3180    0.0000 C   0  0
   13.9090   -2.9060    0.0000 C   0  0
   14.6230   -3.3180    0.0000 C   0  0
   15.3380   -2.9060    0.0000 C   0  0
   16.0520   -3.3180    0.0000 C   0  0
   16.0520   -4.1430    0.0000 C   0  0
   16.7670   -4.5560    0.0000 C   0  0
   16.7670   -5.3810    0.0000 C   0  0
   17.4810   -5.7930    0.0000 C   0  0
   17.4810   -6.6180    0.0000 C   0  0
   16.7670   -7.0310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08403

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15080

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   27.6360  -10.5680    0.0000 C   0  0
   27.6360   -9.7430    0.0000 C   0  0  1  0  0  0
   26.9210   -9.3310    0.0000 C   0  0
   26.9210  -10.9810    0.0000 O   0  0
   26.2070   -9.7430    0.0000 O   0  0
   28.3500   -9.3310    0.0000 O   0  0
   26.9210  -11.8060    0.0000 P   0  0
   26.0960  -11.8060    0.0000 O   0  0
   27.7460  -11.8060    0.0000 O   0  5
   26.9210  -12.6310    0.0000 O   0  0
   26.2070  -13.0430    0.0000 C   0  0
   26.2070  -13.8680    0.0000 C   0  0
   25.4920  -14.2810    0.0000 N   0  3
   25.0800  -13.5660    0.0000 C   0  0
   25.9050  -14.9950    0.0000 C   0  0
   24.7780  -14.6930    0.0000 C   0  0
   19.7760   -3.5560    0.0000 C   0  0
   19.7760   -4.3810    0.0000 C   0  0
   20.4910   -4.7930    0.0000 C   0  0
   20.4910   -5.6180    0.0000 C   0  0
   21.2050   -6.0310    0.0000 C   0  0
   21.2050   -6.8560    0.0000 C   0  0
   20.4910   -7.2680    0.0000 C   0  0
   19.7760   -6.8560    0.0000 C   0  0
   19.0620   -7.2680    0.0000 C   0  0
   19.0620   -8.0930    0.0000 C   0  0
   19.7760   -8.5060    0.0000 C   0  0
   19.7760   -9.3310    0.0000 C   0  0
   20.4910   -9.7430    0.0000 C   0  0
   21.2050   -9.3310    0.0000 C   0  0
   21.9200   -9.7430    0.0000 C   0  0
   22.6340   -9.3310    0.0000 C   0  0
   23.3490   -9.7430    0.0000 C   0  0
   24.0630   -9.3310    0.0000 C   0  0
   24.7780   -9.7430    0.0000 C   0  0
   25.4920   -9.3310    0.0000 C   0  0
   25.4920   -8.5060    0.0000 O   0  0
   33.3510   -5.6180    0.0000 C   0  0
   34.0660   -6.0310    0.0000 C   0  0
   34.7800   -5.6180    0.0000 C   0  0
   35.4950   -6.0310    0.0000 C   0  0
   35.4950   -6.8560    0.0000 C   0  0
   36.2090   -7.2680    0.0000 C   0  0
   36.2090   -8.0930    0.0000 C   0  0
   35.4950   -8.5060    0.0000 C   0  0
   35.4950   -9.3310    0.0000 C   0  0
   34.7800   -9.7430    0.0000 C   0  0
   34.0660   -9.3310    0.0000 C   0  0
   33.3510   -9.7430    0.0000 C   0  0
   32.6370   -9.3310    0.0000 C   0  0
   31.9220   -9.7430    0.0000 C   0  0
   31.2080   -9.3310    0.0000 C   0  0
   30.4940   -9.7430    0.0000 C   0  0
   29.7790   -9.3310    0.0000 C   0  0
   29.0650   -9.7430    0.0000 C   0  0
   29.0650  -10.5680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08404

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15081

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.3850  -10.6730    0.0000 C   0  0
   17.6700  -10.2610    0.0000 C   0  0  1  0  0  0
   16.9560  -10.6730    0.0000 C   0  0
   19.0990  -10.2610    0.0000 O   0  0
   16.2410  -10.2610    0.0000 O   0  0
   17.6700   -9.4360    0.0000 O   0  0
   19.8140  -10.6730    0.0000 P   0  0
   20.2260   -9.9590    0.0000 O   0  0
   19.4010  -11.3880    0.0000 O   0  5
   20.5280  -11.0860    0.0000 O   0  0
   21.2420  -10.6730    0.0000 C   0  0
   21.9570  -11.0860    0.0000 C   0  0
   22.6720  -10.6730    0.0000 N   0  3
   23.0840  -11.3880    0.0000 C   0  0
   23.3860  -10.2610    0.0000 C   0  0
   22.2590   -9.9590    0.0000 C   0  0
   12.6690  -11.4980    0.0000 C   0  0
   11.9540  -11.9110    0.0000 C   0  0
   11.9540  -12.7360    0.0000 C   0  0
   11.2400  -13.1480    0.0000 C   0  0
   11.2400  -13.9730    0.0000 C   0  0
   10.5260  -14.3860    0.0000 C   0  0
    9.8110  -13.9730    0.0000 C   0  0
    9.8110  -13.1480    0.0000 C   0  0
    9.0960  -12.7360    0.0000 C   0  0
    9.0960  -11.9110    0.0000 C   0  0
    9.8110  -11.4980    0.0000 C   0  0
    9.8110  -10.6730    0.0000 C   0  0
   10.5260  -10.2610    0.0000 C   0  0
   11.2400  -10.6730    0.0000 C   0  0
   11.9540  -10.2610    0.0000 C   0  0
   12.6690  -10.6730    0.0000 C   0  0
   13.3830  -10.2610    0.0000 C   0  0
   14.0980  -10.6730    0.0000 C   0  0
   14.8120  -10.2610    0.0000 C   0  0
   15.5270  -10.6730    0.0000 C   0  0
   15.5270  -11.4980    0.0000 O   0  0
   14.8120   -9.4360    0.0000 C   0  0
   14.0980   -9.0230    0.0000 C   0  0
   13.3830   -9.4360    0.0000 C   0  0
   12.6690   -9.0230    0.0000 C   0  0
   12.6690   -8.1980    0.0000 C   0  0
   11.9540   -7.7860    0.0000 C   0  0
   11.9540   -6.9610    0.0000 C   0  0
   12.6690   -6.5480    0.0000 C   0  0
   12.6690   -5.7230    0.0000 C   0  0
   13.3830   -5.3110    0.0000 C   0  0
   14.0980   -5.7230    0.0000 C   0  0
   14.8120   -5.3110    0.0000 C   0  0
   15.5270   -5.7230    0.0000 C   0  0
   15.5270   -6.5480    0.0000 C   0  0
   16.2410   -6.9610    0.0000 C   0  0
   16.2410   -7.7860    0.0000 C   0  0
   16.9560   -8.1980    0.0000 C   0  0
   16.9560   -9.0230    0.0000 C   0  0
   16.2410   -9.4360    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08405

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15082

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.8150  -13.8690    0.0000 C   0  0
   27.8150  -14.6940    0.0000 C   0  0  1  0  0  0
   27.1000  -15.1060    0.0000 C   0  0
   28.5290  -13.4560    0.0000 O   0  0
   26.3860  -14.6940    0.0000 O   0  0
   28.5290  -15.1060    0.0000 O   0  0
   28.5290  -12.6310    0.0000 P   0  0
   27.7040  -12.6310    0.0000 O   0  0
   29.3540  -12.6310    0.0000 O   0  5
   28.5290  -11.8060    0.0000 O   0  0
   29.2440  -11.3940    0.0000 C   0  0
   29.2440  -10.5690    0.0000 C   0  0
   29.9580  -10.1560    0.0000 N   0  3
   30.3700  -10.8710    0.0000 C   0  0
   29.5460   -9.4420    0.0000 C   0  0
   30.6720   -9.7440    0.0000 C   0  0
   22.8130  -15.9310    0.0000 C   0  0
   22.0990  -16.3440    0.0000 C   0  0
   22.0990  -17.1690    0.0000 C   0  0
   21.3840  -17.5810    0.0000 C   0  0
   21.3840  -18.4060    0.0000 C   0  0
   20.6700  -18.8190    0.0000 C   0  0
   19.9550  -18.4060    0.0000 C   0  0
   19.9550  -17.5810    0.0000 C   0  0
   19.2410  -17.1690    0.0000 C   0  0
   19.2410  -16.3440    0.0000 C   0  0
   19.9550  -15.9310    0.0000 C   0  0
   19.9550  -15.1060    0.0000 C   0  0
   20.6700  -14.6940    0.0000 C   0  0
   21.3840  -15.1060    0.0000 C   0  0
   22.0990  -14.6940    0.0000 C   0  0
   22.8130  -15.1060    0.0000 C   0  0
   23.5280  -14.6940    0.0000 C   0  0
   24.2420  -15.1060    0.0000 C   0  0
   24.9570  -14.6940    0.0000 C   0  0
   25.6710  -15.1060    0.0000 C   0  0
   25.6710  -15.9310    0.0000 O   0  0
   42.8180  -15.1060    0.0000 C   0  0
   42.1040  -14.6940    0.0000 C   0  0
   41.3900  -15.1060    0.0000 C   0  0
   40.6750  -14.6940    0.0000 C   0  0
   39.9610  -15.1060    0.0000 C   0  0
   39.2460  -14.6940    0.0000 C   0  0
   38.5320  -15.1060    0.0000 C   0  0
   37.8170  -14.6940    0.0000 C   0  0
   37.1030  -15.1060    0.0000 C   0  0
   36.3880  -14.6940    0.0000 C   0  0
   35.6740  -15.1060    0.0000 C   0  0
   34.9590  -14.6940    0.0000 C   0  0
   34.2450  -15.1060    0.0000 C   0  0
   33.5300  -14.6940    0.0000 C   0  0
   32.8160  -15.1060    0.0000 C   0  0
   32.1010  -14.6940    0.0000 C   0  0
   31.3870  -15.1060    0.0000 C   0  0
   30.6720  -14.6940    0.0000 C   0  0
   29.9580  -15.1060    0.0000 C   0  0
   29.2440  -14.6940    0.0000 C   0  0
   29.2440  -13.8690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/20:0)

> <Source_Id>
HMDB08406

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15083

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   24.6460   -8.6180    0.0000 C   0  0
   24.6460   -7.7930    0.0000 C   0  0  1  0  0  0
   23.9320   -7.3810    0.0000 C   0  0
   23.9320   -9.0310    0.0000 O   0  0
   23.2170   -7.7930    0.0000 O   0  0
   25.3600   -7.3810    0.0000 O   0  0
   23.9320   -9.8560    0.0000 P   0  0
   23.1060   -9.8560    0.0000 O   0  0
   24.7560   -9.8560    0.0000 O   0  5
   23.9320  -10.6810    0.0000 O   0  0
   23.2170  -11.0930    0.0000 C   0  0
   23.2170  -11.9180    0.0000 C   0  0
   22.5020  -12.3310    0.0000 N   0  3
   22.0900  -11.6160    0.0000 C   0  0
   22.9150  -13.0450    0.0000 C   0  0
   21.7880  -12.7430    0.0000 C   0  0
   16.7870   -1.6060    0.0000 C   0  0
   16.7870   -2.4310    0.0000 C   0  0
   17.5010   -2.8430    0.0000 C   0  0
   17.5010   -3.6680    0.0000 C   0  0
   18.2160   -4.0810    0.0000 C   0  0
   18.2160   -4.9060    0.0000 C   0  0
   17.5010   -5.3180    0.0000 C   0  0
   16.7870   -4.9060    0.0000 C   0  0
   16.0720   -5.3180    0.0000 C   0  0
   16.0720   -6.1430    0.0000 C   0  0
   16.7870   -6.5560    0.0000 C   0  0
   16.7870   -7.3810    0.0000 C   0  0
   17.5010   -7.7930    0.0000 C   0  0
   18.2160   -7.3810    0.0000 C   0  0
   18.9300   -7.7930    0.0000 C   0  0
   19.6450   -7.3810    0.0000 C   0  0
   20.3590   -7.7930    0.0000 C   0  0
   21.0740   -7.3810    0.0000 C   0  0
   21.7880   -7.7930    0.0000 C   0  0
   22.5020   -7.3810    0.0000 C   0  0
   22.5020   -6.5560    0.0000 O   0  0
   31.0760   -4.9060    0.0000 C   0  0
   31.7910   -5.3180    0.0000 C   0  0
   32.5050   -4.9060    0.0000 C   0  0
   33.2200   -5.3180    0.0000 C   0  0
   33.9340   -4.9060    0.0000 C   0  0
   34.6480   -5.3180    0.0000 C   0  0
   34.6480   -6.1430    0.0000 C   0  0
   33.9340   -6.5560    0.0000 C   0  0
   33.9340   -7.3810    0.0000 C   0  0
   33.2200   -7.7930    0.0000 C   0  0
   32.5050   -7.3810    0.0000 C   0  0
   31.7910   -7.7930    0.0000 C   0  0
   31.0760   -7.3810    0.0000 C   0  0
   30.3620   -7.7930    0.0000 C   0  0
   29.6470   -7.3810    0.0000 C   0  0
   28.9330   -7.7930    0.0000 C   0  0
   28.2180   -7.3810    0.0000 C   0  0
   27.5040   -7.7930    0.0000 C   0  0
   26.7890   -7.3810    0.0000 C   0  0
   26.0750   -7.7930    0.0000 C   0  0
   26.0750   -8.6180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08407

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15084

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.3270   -7.2150    0.0000 C   0  0
   14.6120   -6.8030    0.0000 C   0  0  1  0  0  0
   13.8980   -7.2150    0.0000 C   0  0
   16.0410   -6.8030    0.0000 O   0  0
   13.1840   -6.8030    0.0000 O   0  0
   14.6120   -5.9780    0.0000 O   0  0
   16.7560   -7.2150    0.0000 P   0  0
   17.1680   -6.5010    0.0000 O   0  0
   16.3430   -7.9300    0.0000 O   0  5
   17.4700   -7.6280    0.0000 O   0  0
   18.1850   -7.2150    0.0000 C   0  0
   18.8990   -7.6280    0.0000 C   0  0
   19.6140   -7.2150    0.0000 N   0  3
   20.0260   -7.9300    0.0000 C   0  0
   20.3280   -6.8030    0.0000 C   0  0
   19.2010   -6.5010    0.0000 C   0  0
    9.6110   -8.0400    0.0000 C   0  0
    8.8970   -8.4530    0.0000 C   0  0
    8.8970   -9.2780    0.0000 C   0  0
    8.1820   -9.6900    0.0000 C   0  0
    8.1820  -10.5150    0.0000 C   0  0
    7.4680  -10.9280    0.0000 C   0  0
    6.7530  -10.5150    0.0000 C   0  0
    6.7530   -9.6900    0.0000 C   0  0
    6.0390   -9.2780    0.0000 C   0  0
    6.0390   -8.4530    0.0000 C   0  0
    6.7530   -8.0400    0.0000 C   0  0
    6.7530   -7.2150    0.0000 C   0  0
    7.4680   -6.8030    0.0000 C   0  0
    8.1820   -7.2150    0.0000 C   0  0
    8.8970   -6.8030    0.0000 C   0  0
    9.6110   -7.2150    0.0000 C   0  0
   10.3260   -6.8030    0.0000 C   0  0
   11.0400   -7.2150    0.0000 C   0  0
   11.7550   -6.8030    0.0000 C   0  0
   12.4690   -7.2150    0.0000 C   0  0
   12.4690   -8.0400    0.0000 O   0  0
    8.1820   -2.2650    0.0000 C   0  0
    8.8970   -1.8530    0.0000 C   0  0
    9.6110   -2.2650    0.0000 C   0  0
   10.3260   -1.8530    0.0000 C   0  0
   11.0400   -2.2650    0.0000 C   0  0
   11.7550   -1.8530    0.0000 C   0  0
   12.4690   -2.2650    0.0000 C   0  0
   13.1840   -1.8530    0.0000 C   0  0
   13.1840   -1.0280    0.0000 C   0  0
   13.8980   -0.6150    0.0000 C   0  0
   14.6120   -1.0280    0.0000 C   0  0
   15.3270   -0.6150    0.0000 C   0  0
   16.0410   -1.0280    0.0000 C   0  0
   16.0410   -1.8530    0.0000 C   0  0
   16.7560   -2.2650    0.0000 C   0  0
   16.7560   -3.0900    0.0000 C   0  0
   16.0410   -3.5030    0.0000 C   0  0
   16.0410   -4.3280    0.0000 C   0  0
   15.3270   -4.7400    0.0000 C   0  0
   15.3270   -5.5650    0.0000 C   0  0
   16.0410   -5.9780    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08408

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15085

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   26.3090  -11.7420    0.0000 C   0  0
   26.3090  -12.5670    0.0000 C   0  0  1  0  0  0
   25.5940  -12.9800    0.0000 C   0  0
   27.0230  -11.3300    0.0000 O   0  0
   24.8800  -12.5670    0.0000 O   0  0
   27.0230  -12.9800    0.0000 O   0  0
   27.0230  -10.5050    0.0000 P   0  0
   26.1980  -10.5050    0.0000 O   0  0
   27.8480  -10.5050    0.0000 O   0  5
   27.0230   -9.6800    0.0000 O   0  0
   27.7380   -9.2670    0.0000 C   0  0
   27.7380   -8.4420    0.0000 C   0  0
   28.4520   -8.0300    0.0000 N   0  3
   28.8650   -8.7440    0.0000 C   0  0
   28.0400   -7.3150    0.0000 C   0  0
   29.1670   -7.6170    0.0000 C   0  0
   21.3080  -13.8050    0.0000 C   0  0
   20.5930  -14.2170    0.0000 C   0  0
   20.5930  -15.0420    0.0000 C   0  0
   19.8790  -15.4550    0.0000 C   0  0
   19.8790  -16.2800    0.0000 C   0  0
   19.1640  -16.6920    0.0000 C   0  0
   18.4500  -16.2800    0.0000 C   0  0
   18.4500  -15.4550    0.0000 C   0  0
   17.7350  -15.0420    0.0000 C   0  0
   17.7350  -14.2170    0.0000 C   0  0
   18.4500  -13.8050    0.0000 C   0  0
   18.4500  -12.9800    0.0000 C   0  0
   19.1640  -12.5670    0.0000 C   0  0
   19.8790  -12.9800    0.0000 C   0  0
   20.5930  -12.5670    0.0000 C   0  0
   21.3080  -12.9800    0.0000 C   0  0
   22.0220  -12.5670    0.0000 C   0  0
   22.7370  -12.9800    0.0000 C   0  0
   23.4510  -12.5670    0.0000 C   0  0
   24.1660  -12.9800    0.0000 C   0  0
   24.1660  -13.8050    0.0000 O   0  0
   30.5960  -11.7420    0.0000 C   0  0
   31.3100  -11.3300    0.0000 C   0  0
   31.3100  -10.5050    0.0000 C   0  0
   32.0250  -10.0920    0.0000 C   0  0
   32.0250   -9.2670    0.0000 C   0  0
   32.7390   -8.8550    0.0000 C   0  0
   33.4540   -9.2670    0.0000 C   0  0
   33.4540  -10.0920    0.0000 C   0  0
   34.1680  -10.5050    0.0000 C   0  0
   34.1680  -11.3300    0.0000 C   0  0
   33.4540  -11.7420    0.0000 C   0  0
   33.4540  -12.5670    0.0000 C   0  0
   32.7390  -12.9800    0.0000 C   0  0
   32.0250  -12.5670    0.0000 C   0  0
   31.3100  -12.9800    0.0000 C   0  0
   30.5960  -12.5670    0.0000 C   0  0
   29.8810  -12.9800    0.0000 C   0  0
   29.1670  -12.5670    0.0000 C   0  0
   28.4520  -12.9800    0.0000 C   0  0
   27.7380  -12.5670    0.0000 C   0  0
   27.7380  -11.7420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08409

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15086

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   26.2770  -10.1070    0.0000 C   0  0
   26.2770  -10.9320    0.0000 C   0  0  1  0  0  0
   25.5630  -11.3440    0.0000 C   0  0
   26.9920   -9.6940    0.0000 O   0  0
   24.8480  -10.9320    0.0000 O   0  0
   26.9920  -11.3440    0.0000 O   0  0
   26.9920   -8.8690    0.0000 P   0  0
   26.1670   -8.8690    0.0000 O   0  0
   27.8170   -8.8690    0.0000 O   0  5
   26.9920   -8.0440    0.0000 O   0  0
   27.7060   -7.6320    0.0000 C   0  0
   27.7060   -6.8070    0.0000 C   0  0
   28.4210   -6.3940    0.0000 N   0  3
   28.8330   -7.1090    0.0000 C   0  0
   28.0080   -5.6800    0.0000 C   0  0
   29.1350   -5.9820    0.0000 C   0  0
   21.2760  -12.1690    0.0000 C   0  0
   20.5620  -12.5820    0.0000 C   0  0
   20.5620  -13.4070    0.0000 C   0  0
   19.8470  -13.8190    0.0000 C   0  0
   19.8470  -14.6440    0.0000 C   0  0
   19.1330  -15.0570    0.0000 C   0  0
   18.4180  -14.6440    0.0000 C   0  0
   18.4180  -13.8190    0.0000 C   0  0
   17.7040  -13.4070    0.0000 C   0  0
   17.7040  -12.5820    0.0000 C   0  0
   18.4180  -12.1690    0.0000 C   0  0
   18.4180  -11.3440    0.0000 C   0  0
   19.1330  -10.9320    0.0000 C   0  0
   19.8470  -11.3440    0.0000 C   0  0
   20.5620  -10.9320    0.0000 C   0  0
   21.2760  -11.3440    0.0000 C   0  0
   21.9900  -10.9320    0.0000 C   0  0
   22.7050  -11.3440    0.0000 C   0  0
   23.4190  -10.9320    0.0000 C   0  0
   24.1340  -11.3440    0.0000 C   0  0
   24.1340  -12.1690    0.0000 O   0  0
   29.8500   -8.8690    0.0000 C   0  0
   30.5640   -8.4570    0.0000 C   0  0
   30.5640   -7.6320    0.0000 C   0  0
   31.2790   -7.2190    0.0000 C   0  0
   31.9930   -7.6320    0.0000 C   0  0
   32.7080   -7.2190    0.0000 C   0  0
   33.4220   -7.6320    0.0000 C   0  0
   33.4220   -8.4570    0.0000 C   0  0
   34.1360   -8.8690    0.0000 C   0  0
   34.1360   -9.6940    0.0000 C   0  0
   33.4220  -10.1070    0.0000 C   0  0
   33.4220  -10.9320    0.0000 C   0  0
   32.7080  -11.3440    0.0000 C   0  0
   31.9930  -10.9320    0.0000 C   0  0
   31.2790  -11.3440    0.0000 C   0  0
   30.5640  -10.9320    0.0000 C   0  0
   29.8500  -11.3440    0.0000 C   0  0
   29.1350  -10.9320    0.0000 C   0  0
   28.4210  -11.3440    0.0000 C   0  0
   27.7060  -10.9320    0.0000 C   0  0
   27.7060  -10.1070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08411

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15087

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.1860   -8.4030    0.0000 C   0  0
   14.4710   -7.9910    0.0000 C   0  0  1  0  0  0
   13.7570   -8.4030    0.0000 C   0  0
   15.9000   -7.9910    0.0000 O   0  0
   13.0420   -7.9910    0.0000 O   0  0
   14.4710   -7.1660    0.0000 O   0  0
   16.6150   -8.4030    0.0000 P   0  0
   17.0270   -7.6890    0.0000 O   0  0
   16.2020   -9.1180    0.0000 O   0  5
   17.3290   -8.8160    0.0000 O   0  0
   18.0440   -8.4030    0.0000 C   0  0
   18.7580   -8.8160    0.0000 C   0  0
   19.4730   -8.4030    0.0000 N   0  3
   19.8850   -9.1180    0.0000 C   0  0
   20.1870   -7.9910    0.0000 C   0  0
   19.0600   -7.6890    0.0000 C   0  0
    9.4700   -9.2280    0.0000 C   0  0
    8.7560   -9.6410    0.0000 C   0  0
    8.7560  -10.4660    0.0000 C   0  0
    8.0410  -10.8780    0.0000 C   0  0
    8.0410  -11.7030    0.0000 C   0  0
    7.3270  -12.1160    0.0000 C   0  0
    6.6120  -11.7030    0.0000 C   0  0
    6.6120  -10.8780    0.0000 C   0  0
    5.8980  -10.4660    0.0000 C   0  0
    5.8980   -9.6410    0.0000 C   0  0
    6.6120   -9.2280    0.0000 C   0  0
    6.6120   -8.4030    0.0000 C   0  0
    7.3270   -7.9910    0.0000 C   0  0
    8.0410   -8.4030    0.0000 C   0  0
    8.7560   -7.9910    0.0000 C   0  0
    9.4700   -8.4030    0.0000 C   0  0
   10.1840   -7.9910    0.0000 C   0  0
   10.8990   -8.4030    0.0000 C   0  0
   11.6130   -7.9910    0.0000 C   0  0
   12.3280   -8.4030    0.0000 C   0  0
   12.3280   -9.2280    0.0000 O   0  0
   14.4710   -4.6910    0.0000 C   0  0
   14.4710   -5.5160    0.0000 C   0  0
   13.7570   -5.9280    0.0000 C   0  0
   13.0420   -5.5160    0.0000 C   0  0
   13.0420   -4.6910    0.0000 C   0  0
   12.3280   -4.2780    0.0000 C   0  0
   12.3280   -3.4530    0.0000 C   0  0
   13.0420   -3.0410    0.0000 C   0  0
   13.0420   -2.2160    0.0000 C   0  0
   13.7570   -1.8030    0.0000 C   0  0
   14.4710   -2.2160    0.0000 C   0  0
   15.1860   -1.8030    0.0000 C   0  0
   15.9000   -2.2160    0.0000 C   0  0
   15.9000   -3.0410    0.0000 C   0  0
   16.6150   -3.4530    0.0000 C   0  0
   16.6150   -4.2780    0.0000 C   0  0
   15.9000   -4.6910    0.0000 C   0  0
   15.9000   -5.5160    0.0000 C   0  0
   15.1860   -5.9280    0.0000 C   0  0
   15.1860   -6.7530    0.0000 C   0  0
   15.9000   -7.1660    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08412

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15088

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   26.4800  -14.4520    0.0000 C   0  0
   26.4800  -15.2770    0.0000 C   0  0  1  0  0  0
   25.7660  -15.6900    0.0000 C   0  0
   27.1950  -14.0400    0.0000 O   0  0
   25.0510  -15.2770    0.0000 O   0  0
   27.1950  -15.6900    0.0000 O   0  0
   27.1950  -13.2150    0.0000 P   0  0
   26.3700  -13.2150    0.0000 O   0  0
   28.0200  -13.2150    0.0000 O   0  5
   27.1950  -12.3900    0.0000 O   0  0
   27.9090  -11.9770    0.0000 C   0  0
   27.9090  -11.1520    0.0000 C   0  0
   28.6240  -10.7400    0.0000 N   0  3
   29.0360  -11.4540    0.0000 C   0  0
   28.2110  -10.0250    0.0000 C   0  0
   29.3380  -10.3270    0.0000 C   0  0
   21.4790  -16.5150    0.0000 C   0  0
   20.7640  -16.9270    0.0000 C   0  0
   20.7640  -17.7520    0.0000 C   0  0
   20.0500  -18.1650    0.0000 C   0  0
   20.0500  -18.9900    0.0000 C   0  0
   19.3360  -19.4020    0.0000 C   0  0
   18.6210  -18.9900    0.0000 C   0  0
   18.6210  -18.1650    0.0000 C   0  0
   17.9060  -17.7520    0.0000 C   0  0
   17.9060  -16.9270    0.0000 C   0  0
   18.6210  -16.5150    0.0000 C   0  0
   18.6210  -15.6900    0.0000 C   0  0
   19.3360  -15.2770    0.0000 C   0  0
   20.0500  -15.6900    0.0000 C   0  0
   20.7640  -15.2770    0.0000 C   0  0
   21.4790  -15.6900    0.0000 C   0  0
   22.1930  -15.2770    0.0000 C   0  0
   22.9080  -15.6900    0.0000 C   0  0
   23.6220  -15.2770    0.0000 C   0  0
   24.3370  -15.6900    0.0000 C   0  0
   24.3370  -16.5150    0.0000 O   0  0
   42.9130  -15.6900    0.0000 C   0  0
   42.1980  -15.2770    0.0000 C   0  0
   41.4840  -15.6900    0.0000 C   0  0
   40.7700  -15.2770    0.0000 C   0  0
   40.0550  -15.6900    0.0000 C   0  0
   39.3410  -15.2770    0.0000 C   0  0
   38.6260  -15.6900    0.0000 C   0  0
   37.9120  -15.2770    0.0000 C   0  0
   37.1970  -15.6900    0.0000 C   0  0
   36.4830  -15.2770    0.0000 C   0  0
   35.7680  -15.6900    0.0000 C   0  0
   35.0540  -15.2770    0.0000 C   0  0
   34.3390  -15.6900    0.0000 C   0  0
   33.6250  -15.2770    0.0000 C   0  0
   32.9100  -15.6900    0.0000 C   0  0
   32.1960  -15.2770    0.0000 C   0  0
   31.4820  -15.6900    0.0000 C   0  0
   30.7670  -15.2770    0.0000 C   0  0
   30.0520  -15.6900    0.0000 C   0  0
   29.3380  -15.2770    0.0000 C   0  0
   28.6240  -15.6900    0.0000 C   0  0
   27.9090  -15.2770    0.0000 C   0  0
   27.9090  -14.4520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:0)

> <Source_Id>
HMDB08413

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15089

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   26.5260   -7.4640    0.0000 C   0  0
   26.5260   -6.6390    0.0000 C   0  0  1  0  0  0
   25.8110   -6.2260    0.0000 C   0  0
   25.8110   -7.8760    0.0000 O   0  0
   25.0970   -6.6390    0.0000 O   0  0
   27.2400   -6.2260    0.0000 O   0  0
   25.8110   -8.7010    0.0000 P   0  0
   24.9860   -8.7010    0.0000 O   0  0
   26.6360   -8.7010    0.0000 O   0  5
   25.8110   -9.5260    0.0000 O   0  0
   25.0970   -9.9390    0.0000 C   0  0
   25.0970  -10.7640    0.0000 C   0  0
   24.3820  -11.1760    0.0000 N   0  3
   23.9700  -10.4620    0.0000 C   0  0
   24.7950  -11.8910    0.0000 C   0  0
   23.6680  -11.5890    0.0000 C   0  0
   22.9530   -2.9260    0.0000 C   0  0
   22.2390   -2.5140    0.0000 C   0  0
   21.5240   -2.9260    0.0000 C   0  0
   20.8100   -2.5140    0.0000 C   0  0
   20.0950   -2.9260    0.0000 C   0  0
   19.3810   -2.5140    0.0000 C   0  0
   18.6660   -2.9260    0.0000 C   0  0
   18.6660   -3.7510    0.0000 C   0  0
   17.9520   -4.1640    0.0000 C   0  0
   17.9520   -4.9890    0.0000 C   0  0
   18.6660   -5.4010    0.0000 C   0  0
   18.6660   -6.2260    0.0000 C   0  0
   19.3810   -6.6390    0.0000 C   0  0
   20.0950   -6.2260    0.0000 C   0  0
   20.8100   -6.6390    0.0000 C   0  0
   21.5240   -6.2260    0.0000 C   0  0
   22.2390   -6.6390    0.0000 C   0  0
   22.9530   -6.2260    0.0000 C   0  0
   23.6680   -6.6390    0.0000 C   0  0
   24.3820   -6.2260    0.0000 C   0  0
   24.3820   -5.4010    0.0000 O   0  0
   42.2440   -4.9890    0.0000 C   0  0
   41.5290   -5.4010    0.0000 C   0  0
   40.8150   -4.9890    0.0000 C   0  0
   40.1000   -5.4010    0.0000 C   0  0
   39.3860   -4.9890    0.0000 C   0  0
   38.6720   -5.4010    0.0000 C   0  0
   37.9570   -4.9890    0.0000 C   0  0
   37.2430   -5.4010    0.0000 C   0  0
   37.2430   -6.2260    0.0000 C   0  0
   36.5280   -6.6390    0.0000 C   0  0
   35.8140   -6.2260    0.0000 C   0  0
   35.0990   -6.6390    0.0000 C   0  0
   34.3850   -6.2260    0.0000 C   0  0
   33.6700   -6.6390    0.0000 C   0  0
   32.9560   -6.2260    0.0000 C   0  0
   32.2410   -6.6390    0.0000 C   0  0
   31.5270   -6.2260    0.0000 C   0  0
   30.8120   -6.6390    0.0000 C   0  0
   30.0980   -6.2260    0.0000 C   0  0
   29.3830   -6.6390    0.0000 C   0  0
   28.6690   -6.2260    0.0000 C   0  0
   27.9540   -6.6390    0.0000 C   0  0
   27.9540   -7.4640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:1(13Z))

> <Source_Id>
HMDB08414

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15090

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   26.7640   -7.3730    0.0000 C   0  0
   26.7640   -6.5480    0.0000 C   0  0  1  0  0  0
   26.0490   -6.1350    0.0000 C   0  0
   26.0490   -7.7850    0.0000 O   0  0
   25.3350   -6.5480    0.0000 O   0  0
   27.4780   -6.1350    0.0000 O   0  0
   26.0490   -8.6100    0.0000 P   0  0
   25.2240   -8.6100    0.0000 O   0  0
   26.8740   -8.6100    0.0000 O   0  5
   26.0490   -9.4350    0.0000 O   0  0
   25.3350   -9.8480    0.0000 C   0  0
   25.3350  -10.6730    0.0000 C   0  0
   24.6200  -11.0850    0.0000 N   0  3
   24.2080  -10.3710    0.0000 C   0  0
   25.0330  -11.8000    0.0000 C   0  0
   23.9060  -11.4980    0.0000 C   0  0
   18.9040   -0.3600    0.0000 C   0  0
   18.9040   -1.1850    0.0000 C   0  0
   19.6190   -1.5980    0.0000 C   0  0
   19.6190   -2.4230    0.0000 C   0  0
   20.3330   -2.8350    0.0000 C   0  0
   20.3330   -3.6600    0.0000 C   0  0
   19.6190   -4.0730    0.0000 C   0  0
   18.9040   -3.6600    0.0000 C   0  0
   18.1900   -4.0730    0.0000 C   0  0
   18.1900   -4.8980    0.0000 C   0  0
   18.9040   -5.3100    0.0000 C   0  0
   18.9040   -6.1350    0.0000 C   0  0
   19.6190   -6.5480    0.0000 C   0  0
   20.3330   -6.1350    0.0000 C   0  0
   21.0480   -6.5480    0.0000 C   0  0
   21.7620   -6.1350    0.0000 C   0  0
   22.4770   -6.5480    0.0000 C   0  0
   23.1910   -6.1350    0.0000 C   0  0
   23.9060   -6.5480    0.0000 C   0  0
   24.6200   -6.1350    0.0000 C   0  0
   24.6200   -5.3100    0.0000 O   0  0
   34.6230   -3.6600    0.0000 C   0  0
   35.3370   -4.0730    0.0000 C   0  0
   36.0520   -3.6600    0.0000 C   0  0
   36.7660   -4.0730    0.0000 C   0  0
   37.4810   -3.6600    0.0000 C   0  0
   38.1950   -4.0730    0.0000 C   0  0
   38.1950   -4.8980    0.0000 C   0  0
   37.4810   -5.3100    0.0000 C   0  0
   37.4810   -6.1350    0.0000 C   0  0
   36.7660   -6.5480    0.0000 C   0  0
   36.0520   -6.1350    0.0000 C   0  0
   35.3370   -6.5480    0.0000 C   0  0
   34.6230   -6.1350    0.0000 C   0  0
   33.9080   -6.5480    0.0000 C   0  0
   33.1940   -6.1350    0.0000 C   0  0
   32.4790   -6.5480    0.0000 C   0  0
   31.7650   -6.1350    0.0000 C   0  0
   31.0500   -6.5480    0.0000 C   0  0
   30.3360   -6.1350    0.0000 C   0  0
   29.6220   -6.5480    0.0000 C   0  0
   28.9070   -6.1350    0.0000 C   0  0
   28.1930   -6.5480    0.0000 C   0  0
   28.1930   -7.3730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08415

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15091

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   25.5760   -8.0170    0.0000 C   0  0
   25.5760   -7.1920    0.0000 C   0  0  1  0  0  0
   24.8610   -6.7790    0.0000 C   0  0
   24.8610   -8.4290    0.0000 O   0  0
   24.1470   -7.1920    0.0000 O   0  0
   26.2900   -6.7790    0.0000 O   0  0
   24.8610   -9.2540    0.0000 P   0  0
   24.0360   -9.2540    0.0000 O   0  0
   25.6860   -9.2540    0.0000 O   0  5
   24.8610  -10.0790    0.0000 O   0  0
   24.1470  -10.4920    0.0000 C   0  0
   24.1470  -11.3170    0.0000 C   0  0
   23.4320  -11.7290    0.0000 N   0  3
   23.0200  -11.0150    0.0000 C   0  0
   23.8450  -12.4440    0.0000 C   0  0
   22.7180  -12.1420    0.0000 C   0  0
   17.7170   -1.0040    0.0000 C   0  0
   17.7170   -1.8290    0.0000 C   0  0
   18.4310   -2.2420    0.0000 C   0  0
   18.4310   -3.0670    0.0000 C   0  0
   19.1460   -3.4790    0.0000 C   0  0
   19.1460   -4.3040    0.0000 C   0  0
   18.4310   -4.7170    0.0000 C   0  0
   17.7170   -4.3040    0.0000 C   0  0
   17.0020   -4.7170    0.0000 C   0  0
   17.0020   -5.5420    0.0000 C   0  0
   17.7170   -5.9540    0.0000 C   0  0
   17.7170   -6.7790    0.0000 C   0  0
   18.4310   -7.1920    0.0000 C   0  0
   19.1460   -6.7790    0.0000 C   0  0
   19.8600   -7.1920    0.0000 C   0  0
   20.5750   -6.7790    0.0000 C   0  0
   21.2890   -7.1920    0.0000 C   0  0
   22.0040   -6.7790    0.0000 C   0  0
   22.7180   -7.1920    0.0000 C   0  0
   23.4320   -6.7790    0.0000 C   0  0
   23.4320   -5.9540    0.0000 O   0  0
   31.2920   -5.5420    0.0000 C   0  0
   30.5770   -5.9540    0.0000 C   0  0
   29.8630   -5.5420    0.0000 C   0  0
   29.8630   -4.7170    0.0000 C   0  0
   29.1480   -4.3040    0.0000 C   0  0
   29.1480   -3.4790    0.0000 C   0  0
   29.8630   -3.0670    0.0000 C   0  0
   30.5770   -3.4790    0.0000 C   0  0
   31.2920   -3.0670    0.0000 C   0  0
   32.0060   -3.4790    0.0000 C   0  0
   32.0060   -4.3040    0.0000 C   0  0
   32.7210   -4.7170    0.0000 C   0  0
   32.7210   -5.5420    0.0000 C   0  0
   32.0060   -5.9540    0.0000 C   0  0
   32.0060   -6.7790    0.0000 C   0  0
   31.2920   -7.1920    0.0000 C   0  0
   30.5770   -6.7790    0.0000 C   0  0
   29.8630   -7.1920    0.0000 C   0  0
   29.1480   -6.7790    0.0000 C   0  0
   28.4340   -7.1920    0.0000 C   0  0
   27.7190   -6.7790    0.0000 C   0  0
   27.0050   -7.1920    0.0000 C   0  0
   27.0050   -8.0170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08416

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15092

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.0530   -9.3410    0.0000 C   0  0
   16.3380   -8.9290    0.0000 C   0  0  1  0  0  0
   15.6240   -9.3410    0.0000 C   0  0
   17.7670   -8.9290    0.0000 O   0  0
   14.9090   -8.9290    0.0000 O   0  0
   16.3380   -8.1040    0.0000 O   0  0
   18.4820   -9.3410    0.0000 P   0  0
   18.8940   -8.6270    0.0000 O   0  0
   18.0690  -10.0560    0.0000 O   0  5
   19.1960   -9.7540    0.0000 O   0  0
   19.9110   -9.3410    0.0000 C   0  0
   20.6250   -9.7540    0.0000 C   0  0
   21.3400   -9.3410    0.0000 N   0  3
   21.7520  -10.0560    0.0000 C   0  0
   22.0540   -8.9290    0.0000 C   0  0
   20.9270   -8.6270    0.0000 C   0  0
   11.3370  -10.1660    0.0000 C   0  0
   10.6220  -10.5790    0.0000 C   0  0
   10.6220  -11.4040    0.0000 C   0  0
    9.9080  -11.8160    0.0000 C   0  0
    9.9080  -12.6410    0.0000 C   0  0
    9.1940  -13.0540    0.0000 C   0  0
    8.4790  -12.6410    0.0000 C   0  0
    8.4790  -11.8160    0.0000 C   0  0
    7.7650  -11.4040    0.0000 C   0  0
    7.7650  -10.5790    0.0000 C   0  0
    8.4790  -10.1660    0.0000 C   0  0
    8.4790   -9.3410    0.0000 C   0  0
    9.1940   -8.9290    0.0000 C   0  0
    9.9080   -9.3410    0.0000 C   0  0
   10.6220   -8.9290    0.0000 C   0  0
   11.3370   -9.3410    0.0000 C   0  0
   12.0510   -8.9290    0.0000 C   0  0
   12.7660   -9.3410    0.0000 C   0  0
   13.4800   -8.9290    0.0000 C   0  0
   14.1950   -9.3410    0.0000 C   0  0
   14.1950  -10.1660    0.0000 O   0  0
   12.0510   -3.1540    0.0000 C   0  0
   12.7660   -2.7410    0.0000 C   0  0
   12.7660   -1.9160    0.0000 C   0  0
   13.4800   -1.5040    0.0000 C   0  0
   13.4800   -0.6790    0.0000 C   0  0
   14.1950   -0.2660    0.0000 C   0  0
   14.9090   -0.6790    0.0000 C   0  0
   14.9090   -1.5040    0.0000 C   0  0
   15.6240   -1.9160    0.0000 C   0  0
   15.6240   -2.7410    0.0000 C   0  0
   14.9090   -3.1540    0.0000 C   0  0
   14.9090   -3.9790    0.0000 C   0  0
   14.1950   -4.3910    0.0000 C   0  0
   13.4800   -3.9790    0.0000 C   0  0
   12.7660   -4.3910    0.0000 C   0  0
   12.7660   -5.2160    0.0000 C   0  0
   13.4800   -5.6290    0.0000 C   0  0
   14.1950   -5.2160    0.0000 C   0  0
   14.9090   -5.6290    0.0000 C   0  0
   14.9090   -6.4540    0.0000 C   0  0
   15.6240   -6.8660    0.0000 C   0  0
   15.6240   -7.6910    0.0000 C   0  0
   14.9090   -8.1040    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08417

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15093

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   25.6200   -9.4550    0.0000 C   0  0
   25.6200   -8.6300    0.0000 C   0  0  1  0  0  0
   24.9050   -8.2180    0.0000 C   0  0
   24.9050   -9.8680    0.0000 O   0  0
   24.1910   -8.6300    0.0000 O   0  0
   26.3340   -8.2180    0.0000 O   0  0
   24.9050  -10.6930    0.0000 P   0  0
   24.0800  -10.6930    0.0000 O   0  0
   25.7300  -10.6930    0.0000 O   0  5
   24.9050  -11.5180    0.0000 O   0  0
   24.1910  -11.9300    0.0000 C   0  0
   24.1910  -12.7550    0.0000 C   0  0
   23.4760  -13.1680    0.0000 N   0  3
   23.0640  -12.4530    0.0000 C   0  0
   23.8890  -13.8820    0.0000 C   0  0
   22.7620  -13.5800    0.0000 C   0  0
   17.7610   -2.4430    0.0000 C   0  0
   17.7610   -3.2680    0.0000 C   0  0
   18.4750   -3.6800    0.0000 C   0  0
   18.4750   -4.5050    0.0000 C   0  0
   19.1900   -4.9180    0.0000 C   0  0
   19.1900   -5.7430    0.0000 C   0  0
   18.4750   -6.1550    0.0000 C   0  0
   17.7610   -5.7430    0.0000 C   0  0
   17.0460   -6.1550    0.0000 C   0  0
   17.0460   -6.9800    0.0000 C   0  0
   17.7610   -7.3930    0.0000 C   0  0
   17.7610   -8.2180    0.0000 C   0  0
   18.4750   -8.6300    0.0000 C   0  0
   19.1900   -8.2180    0.0000 C   0  0
   19.9040   -8.6300    0.0000 C   0  0
   20.6180   -8.2180    0.0000 C   0  0
   21.3330   -8.6300    0.0000 C   0  0
   22.0480   -8.2180    0.0000 C   0  0
   22.7620   -8.6300    0.0000 C   0  0
   23.4760   -8.2180    0.0000 C   0  0
   23.4760   -7.3930    0.0000 O   0  0
   29.9070   -6.9800    0.0000 C   0  0
   29.1920   -7.3930    0.0000 C   0  0
   28.4780   -6.9800    0.0000 C   0  0
   28.4780   -6.1550    0.0000 C   0  0
   29.1920   -5.7430    0.0000 C   0  0
   29.1920   -4.9180    0.0000 C   0  0
   29.9070   -4.5050    0.0000 C   0  0
   30.6210   -4.9180    0.0000 C   0  0
   31.3360   -4.5050    0.0000 C   0  0
   32.0500   -4.9180    0.0000 C   0  0
   32.0500   -5.7430    0.0000 C   0  0
   32.7650   -6.1550    0.0000 C   0  0
   32.7650   -6.9800    0.0000 C   0  0
   32.0500   -7.3930    0.0000 C   0  0
   32.0500   -8.2180    0.0000 C   0  0
   31.3360   -8.6300    0.0000 C   0  0
   30.6210   -8.2180    0.0000 C   0  0
   29.9070   -8.6300    0.0000 C   0  0
   29.1920   -8.2180    0.0000 C   0  0
   28.4780   -8.6300    0.0000 C   0  0
   27.7630   -8.2180    0.0000 C   0  0
   27.0490   -8.6300    0.0000 C   0  0
   27.0490   -9.4550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08418

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15094

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   15.3900   -7.4030    0.0000 C   0  0
   14.6760   -6.9910    0.0000 C   0  0  1  0  0  0
   13.9610   -7.4030    0.0000 C   0  0
   16.1050   -6.9910    0.0000 O   0  0
   13.2470   -6.9910    0.0000 O   0  0
   14.6760   -6.1660    0.0000 O   0  0
   16.8190   -7.4030    0.0000 P   0  0
   17.2320   -6.6890    0.0000 O   0  0
   16.4070   -8.1180    0.0000 O   0  5
   17.5340   -7.8160    0.0000 O   0  0
   18.2480   -7.4030    0.0000 C   0  0
   18.9630   -7.8160    0.0000 C   0  0
   19.6770   -7.4030    0.0000 N   0  3
   20.0900   -8.1180    0.0000 C   0  0
   20.3920   -6.9910    0.0000 C   0  0
   19.2650   -6.6890    0.0000 C   0  0
    9.6750   -8.2280    0.0000 C   0  0
    8.9600   -8.6410    0.0000 C   0  0
    8.9600   -9.4660    0.0000 C   0  0
    8.2460   -9.8780    0.0000 C   0  0
    8.2460  -10.7030    0.0000 C   0  0
    7.5310  -11.1160    0.0000 C   0  0
    6.8170  -10.7030    0.0000 C   0  0
    6.8170   -9.8780    0.0000 C   0  0
    6.1020   -9.4660    0.0000 C   0  0
    6.1020   -8.6410    0.0000 C   0  0
    6.8170   -8.2280    0.0000 C   0  0
    6.8170   -7.4030    0.0000 C   0  0
    7.5310   -6.9910    0.0000 C   0  0
    8.2460   -7.4030    0.0000 C   0  0
    8.9600   -6.9910    0.0000 C   0  0
    9.6750   -7.4030    0.0000 C   0  0
   10.3890   -6.9910    0.0000 C   0  0
   11.1040   -7.4030    0.0000 C   0  0
   11.8180   -6.9910    0.0000 C   0  0
   12.5320   -7.4030    0.0000 C   0  0
   12.5320   -8.2280    0.0000 O   0  0
    9.6750    0.0220    0.0000 C   0  0
   10.3890    0.4340    0.0000 C   0  0
   10.3890    1.2590    0.0000 C   0  0
   11.1040    1.6720    0.0000 C   0  0
   11.8180    1.2590    0.0000 C   0  0
   12.5320    1.6720    0.0000 C   0  0
   13.2470    1.2590    0.0000 C   0  0
   13.2470    0.4340    0.0000 C   0  0
   13.9610    0.0220    0.0000 C   0  0
   13.9610   -0.8030    0.0000 C   0  0
   13.2470   -1.2160    0.0000 C   0  0
   13.2470   -2.0410    0.0000 C   0  0
   12.5320   -2.4530    0.0000 C   0  0
   11.8180   -2.0410    0.0000 C   0  0
   11.1040   -2.4530    0.0000 C   0  0
   11.1040   -3.2780    0.0000 C   0  0
   11.8180   -3.6910    0.0000 C   0  0
   12.5320   -3.2780    0.0000 C   0  0
   13.2470   -3.6910    0.0000 C   0  0
   13.2470   -4.5160    0.0000 C   0  0
   13.9610   -4.9280    0.0000 C   0  0
   13.9610   -5.7530    0.0000 C   0  0
   13.2470   -6.1660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08419

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15095

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   28.3720  -12.7750    0.0000 C   0  0
   28.3720  -13.6000    0.0000 C   0  0  1  0  0  0
   27.6580  -14.0120    0.0000 C   0  0
   29.0870  -12.3620    0.0000 O   0  0
   26.9430  -13.6000    0.0000 O   0  0
   29.0870  -14.0120    0.0000 O   0  0
   29.0870  -11.5370    0.0000 P   0  0
   28.2620  -11.5370    0.0000 O   0  0
   29.9120  -11.5370    0.0000 O   0  5
   29.0870  -10.7120    0.0000 O   0  0
   29.8010  -10.3000    0.0000 C   0  0
   29.8010   -9.4750    0.0000 C   0  0
   30.5160   -9.0620    0.0000 N   0  3
   30.9280   -9.7770    0.0000 C   0  0
   30.1030   -8.3480    0.0000 C   0  0
   31.2300   -8.6500    0.0000 C   0  0
   23.3710  -14.8370    0.0000 C   0  0
   22.6560  -15.2500    0.0000 C   0  0
   22.6560  -16.0750    0.0000 C   0  0
   21.9420  -16.4870    0.0000 C   0  0
   21.9420  -17.3120    0.0000 C   0  0
   21.2270  -17.7250    0.0000 C   0  0
   20.5130  -17.3120    0.0000 C   0  0
   20.5130  -16.4870    0.0000 C   0  0
   19.7980  -16.0750    0.0000 C   0  0
   19.7980  -15.2500    0.0000 C   0  0
   20.5130  -14.8370    0.0000 C   0  0
   20.5130  -14.0120    0.0000 C   0  0
   21.2270  -13.6000    0.0000 C   0  0
   21.9420  -14.0120    0.0000 C   0  0
   22.6560  -13.6000    0.0000 C   0  0
   23.3710  -14.0120    0.0000 C   0  0
   24.0850  -13.6000    0.0000 C   0  0
   24.8000  -14.0120    0.0000 C   0  0
   25.5140  -13.6000    0.0000 C   0  0
   26.2290  -14.0120    0.0000 C   0  0
   26.2290  -14.8370    0.0000 O   0  0
   46.2340  -14.0120    0.0000 C   0  0
   45.5190  -13.6000    0.0000 C   0  0
   44.8050  -14.0120    0.0000 C   0  0
   44.0900  -13.6000    0.0000 C   0  0
   43.3760  -14.0120    0.0000 C   0  0
   42.6620  -13.6000    0.0000 C   0  0
   41.9470  -14.0120    0.0000 C   0  0
   41.2330  -13.6000    0.0000 C   0  0
   40.5180  -14.0120    0.0000 C   0  0
   39.8040  -13.6000    0.0000 C   0  0
   39.0890  -14.0120    0.0000 C   0  0
   38.3750  -13.6000    0.0000 C   0  0
   37.6600  -14.0120    0.0000 C   0  0
   36.9460  -13.6000    0.0000 C   0  0
   36.2310  -14.0120    0.0000 C   0  0
   35.5170  -13.6000    0.0000 C   0  0
   34.8020  -14.0120    0.0000 C   0  0
   34.0880  -13.6000    0.0000 C   0  0
   33.3730  -14.0120    0.0000 C   0  0
   32.6590  -13.6000    0.0000 C   0  0
   31.9440  -14.0120    0.0000 C   0  0
   31.2300  -13.6000    0.0000 C   0  0
   30.5160  -14.0120    0.0000 C   0  0
   29.8010  -13.6000    0.0000 C   0  0
   29.8010  -12.7750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/24:0)

> <Source_Id>
HMDB08420

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15096

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   27.5650   -7.4150    0.0000 C   0  0
   27.5650   -6.5900    0.0000 C   0  0  1  0  0  0
   26.8510   -6.1770    0.0000 C   0  0
   26.8510   -7.8270    0.0000 O   0  0
   26.1360   -6.5900    0.0000 O   0  0
   28.2800   -6.1770    0.0000 O   0  0
   26.8510   -8.6520    0.0000 P   0  0
   26.0260   -8.6520    0.0000 O   0  0
   27.6760   -8.6520    0.0000 O   0  5
   26.8510   -9.4770    0.0000 O   0  0
   26.1360   -9.8900    0.0000 C   0  0
   26.1360  -10.7150    0.0000 C   0  0
   25.4220  -11.1270    0.0000 N   0  3
   25.0090  -10.4130    0.0000 C   0  0
   25.8340  -11.8420    0.0000 C   0  0
   24.7070  -11.5400    0.0000 C   0  0
   23.9930   -2.8770    0.0000 C   0  0
   23.2780   -2.4650    0.0000 C   0  0
   22.5640   -2.8770    0.0000 C   0  0
   21.8490   -2.4650    0.0000 C   0  0
   21.1350   -2.8770    0.0000 C   0  0
   20.4200   -2.4650    0.0000 C   0  0
   19.7060   -2.8770    0.0000 C   0  0
   19.7060   -3.7020    0.0000 C   0  0
   18.9920   -4.1150    0.0000 C   0  0
   18.9920   -4.9400    0.0000 C   0  0
   19.7060   -5.3520    0.0000 C   0  0
   19.7060   -6.1770    0.0000 C   0  0
   20.4200   -6.5900    0.0000 C   0  0
   21.1350   -6.1770    0.0000 C   0  0
   21.8490   -6.5900    0.0000 C   0  0
   22.5640   -6.1770    0.0000 C   0  0
   23.2780   -6.5900    0.0000 C   0  0
   23.9930   -6.1770    0.0000 C   0  0
   24.7070   -6.5900    0.0000 C   0  0
   25.4220   -6.1770    0.0000 C   0  0
   25.4220   -5.3520    0.0000 O   0  0
   44.7120   -4.9400    0.0000 C   0  0
   43.9980   -5.3520    0.0000 C   0  0
   43.2840   -4.9400    0.0000 C   0  0
   42.5690   -5.3520    0.0000 C   0  0
   41.8550   -4.9400    0.0000 C   0  0
   41.1400   -5.3520    0.0000 C   0  0
   40.4260   -4.9400    0.0000 C   0  0
   39.7110   -5.3520    0.0000 C   0  0
   39.7110   -6.1770    0.0000 C   0  0
   38.9970   -6.5900    0.0000 C   0  0
   38.2820   -6.1770    0.0000 C   0  0
   37.5680   -6.5900    0.0000 C   0  0
   36.8530   -6.1770    0.0000 C   0  0
   36.1390   -6.5900    0.0000 C   0  0
   35.4240   -6.1770    0.0000 C   0  0
   34.7100   -6.5900    0.0000 C   0  0
   33.9950   -6.1770    0.0000 C   0  0
   33.2810   -6.5900    0.0000 C   0  0
   32.5660   -6.1770    0.0000 C   0  0
   31.8520   -6.5900    0.0000 C   0  0
   31.1380   -6.1770    0.0000 C   0  0
   30.4230   -6.5900    0.0000 C   0  0
   29.7090   -6.1770    0.0000 C   0  0
   28.9940   -6.5900    0.0000 C   0  0
   28.9940   -7.4150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/24:1(15Z))

> <Source_Id>
HMDB08421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15097

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.7220   -6.3570    0.0000 C   0  0
   16.0070   -5.9440    0.0000 C   0  0
   15.2930   -6.3570    0.0000 C   0  0
   17.4360   -5.9440    0.0000 O   0  0
   14.5780   -5.9440    0.0000 O   0  0
   16.0070   -5.1200    0.0000 O   0  0
   18.1510   -6.3570    0.0000 P   0  0
   18.5630   -5.6420    0.0000 O   0  0
   17.7380   -7.0720    0.0000 O   0  5
   18.8650   -6.7700    0.0000 O   0  0
   19.5800   -6.3570    0.0000 C   0  0
   20.2940   -6.7700    0.0000 C   0  0
   21.0090   -6.3570    0.0000 N   0  3
   21.4210   -7.0720    0.0000 C   0  0
   21.7230   -5.9440    0.0000 C   0  0
   20.5960   -5.6420    0.0000 C   0  0
   11.0060   -7.1820    0.0000 C   0  0
   10.2920   -7.5940    0.0000 C   0  0
   10.2920   -8.4200    0.0000 C   0  0
    9.5770   -8.8320    0.0000 C   0  0
    9.5770   -9.6570    0.0000 C   0  0
    8.8620  -10.0700    0.0000 C   0  0
    8.1480   -9.6570    0.0000 C   0  0
    8.1480   -8.8320    0.0000 C   0  0
    7.4340   -8.4200    0.0000 C   0  0
    7.4340   -7.5940    0.0000 C   0  0
    8.1480   -7.1820    0.0000 C   0  0
    8.1480   -6.3570    0.0000 C   0  0
    8.8620   -5.9440    0.0000 C   0  0
    9.5770   -6.3570    0.0000 C   0  0
   10.2920   -5.9440    0.0000 C   0  0
   11.0060   -6.3570    0.0000 C   0  0
   11.7200   -5.9440    0.0000 C   0  0
   12.4350   -6.3570    0.0000 C   0  0
   13.1490   -5.9440    0.0000 C   0  0
   13.8640   -6.3570    0.0000 C   0  0
   13.8640   -7.1820    0.0000 O   0  0
   15.2930   -4.7070    0.0000 C   0  0
   15.2930   -3.8820    0.0000 C   0  0
   16.0070   -3.4700    0.0000 C   0  0
   16.7220   -3.8820    0.0000 C   0  0
   17.4360   -3.4700    0.0000 C   0  0
   18.1510   -3.8820    0.0000 C   0  0
   18.8650   -3.4700    0.0000 C   0  0
   19.5800   -3.8820    0.0000 C   0  0
   20.2940   -3.4700    0.0000 C   0  0
   21.0090   -3.8820    0.0000 C   0  0
   21.7230   -3.4700    0.0000 C   0  0
   22.4380   -3.8820    0.0000 C   0  0
   23.1520   -3.4700    0.0000 C   0  0
   23.8660   -3.8820    0.0000 C   0  0
   24.5810   -3.4700    0.0000 C   0  0
   25.2950   -3.8820    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/dm16:0)

> <Source_Id>
HMDB08422

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15098

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.0610   -6.7260    0.0000 C   0  0
   16.3460   -6.3140    0.0000 C   0  0
   15.6320   -6.7260    0.0000 C   0  0
   17.7750   -6.3140    0.0000 O   0  0
   14.9170   -6.3140    0.0000 O   0  0
   16.3460   -5.4890    0.0000 O   0  0
   18.4900   -6.7260    0.0000 P   0  0
   18.9020   -6.0120    0.0000 O   0  0
   18.0770   -7.4410    0.0000 O   0  5
   19.2040   -7.1390    0.0000 O   0  0
   19.9190   -6.7260    0.0000 C   0  0
   20.6330   -7.1390    0.0000 C   0  0
   21.3480   -6.7260    0.0000 N   0  3
   21.7600   -7.4410    0.0000 C   0  0
   22.0620   -6.3140    0.0000 C   0  0
   20.9350   -6.0120    0.0000 C   0  0
   11.3450   -7.5520    0.0000 C   0  0
   10.6310   -7.9640    0.0000 C   0  0
   10.6310   -8.7890    0.0000 C   0  0
    9.9160   -9.2020    0.0000 C   0  0
    9.9160  -10.0260    0.0000 C   0  0
    9.2020  -10.4390    0.0000 C   0  0
    8.4870  -10.0260    0.0000 C   0  0
    8.4870   -9.2020    0.0000 C   0  0
    7.7730   -8.7890    0.0000 C   0  0
    7.7730   -7.9640    0.0000 C   0  0
    8.4870   -7.5520    0.0000 C   0  0
    8.4870   -6.7260    0.0000 C   0  0
    9.2020   -6.3140    0.0000 C   0  0
    9.9160   -6.7260    0.0000 C   0  0
   10.6310   -6.3140    0.0000 C   0  0
   11.3450   -6.7260    0.0000 C   0  0
   12.0600   -6.3140    0.0000 C   0  0
   12.7740   -6.7260    0.0000 C   0  0
   13.4880   -6.3140    0.0000 C   0  0
   14.2030   -6.7260    0.0000 C   0  0
   14.2030   -7.5520    0.0000 O   0  0
   15.6320   -5.0760    0.0000 C   0  0
   15.6320   -4.2520    0.0000 C   0  0
   16.3460   -3.8390    0.0000 C   0  0
   17.0610   -4.2520    0.0000 C   0  0
   17.7750   -3.8390    0.0000 C   0  0
   18.4900   -4.2520    0.0000 C   0  0
   19.2040   -3.8390    0.0000 C   0  0
   19.9190   -4.2520    0.0000 C   0  0
   20.6330   -3.8390    0.0000 C   0  0
   21.3480   -4.2520    0.0000 C   0  0
   22.0620   -3.8390    0.0000 C   0  0
   22.7770   -4.2520    0.0000 C   0  0
   23.4910   -3.8390    0.0000 C   0  0
   24.2060   -4.2520    0.0000 C   0  0
   24.9200   -3.8390    0.0000 C   0  0
   25.6340   -4.2520    0.0000 C   0  0
   26.3490   -3.8390    0.0000 C   0  0
   27.0630   -4.2520    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/dm18:0)

> <Source_Id>
HMDB08423

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15099

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.7280   -7.9170    0.0000 C   0  0
   16.0140   -7.5050    0.0000 C   0  0
   15.2990   -7.9170    0.0000 C   0  0
   17.4420   -7.5050    0.0000 O   0  0
   14.5850   -7.5050    0.0000 O   0  0
   16.0140   -6.6800    0.0000 O   0  0
   18.1570   -7.9170    0.0000 P   0  0
   18.5690   -7.2030    0.0000 O   0  0
   17.7440   -8.6320    0.0000 O   0  5
   18.8710   -8.3300    0.0000 O   0  0
   19.5860   -7.9170    0.0000 C   0  0
   20.3000   -8.3300    0.0000 C   0  0
   21.0150   -7.9170    0.0000 N   0  3
   21.4270   -8.6320    0.0000 C   0  0
   21.7290   -7.5050    0.0000 C   0  0
   20.6020   -7.2030    0.0000 C   0  0
   11.0120   -8.7420    0.0000 C   0  0
   10.2980   -9.1550    0.0000 C   0  0
   10.2980   -9.9800    0.0000 C   0  0
    9.5830  -10.3920    0.0000 C   0  0
    9.5830  -11.2170    0.0000 C   0  0
    8.8690  -11.6300    0.0000 C   0  0
    8.1540  -11.2170    0.0000 C   0  0
    8.1540  -10.3920    0.0000 C   0  0
    7.4400   -9.9800    0.0000 C   0  0
    7.4400   -9.1550    0.0000 C   0  0
    8.1540   -8.7420    0.0000 C   0  0
    8.1540   -7.9170    0.0000 C   0  0
    8.8690   -7.5050    0.0000 C   0  0
    9.5830   -7.9170    0.0000 C   0  0
   10.2980   -7.5050    0.0000 C   0  0
   11.0120   -7.9170    0.0000 C   0  0
   11.7270   -7.5050    0.0000 C   0  0
   12.4410   -7.9170    0.0000 C   0  0
   13.1560   -7.5050    0.0000 C   0  0
   13.8700   -7.9170    0.0000 C   0  0
   13.8700   -8.7420    0.0000 O   0  0
   15.2990   -6.2670    0.0000 C   0  0
   15.2990   -5.4420    0.0000 C   0  0
   16.0140   -5.0300    0.0000 C   0  0
   16.0140   -4.2050    0.0000 C   0  0
   16.7280   -3.7920    0.0000 C   0  0
   16.7280   -2.9670    0.0000 C   0  0
   17.4420   -2.5550    0.0000 C   0  0
   17.4420   -1.7300    0.0000 C   0  0
   18.1570   -1.3170    0.0000 C   0  0
   18.1570   -0.4920    0.0000 C   0  0
   18.8710   -0.0800    0.0000 C   0  0
   19.5860   -0.4920    0.0000 C   0  0
   19.5860   -1.3170    0.0000 C   0  0
   18.8710   -1.7300    0.0000 C   0  0
   18.8710   -2.5550    0.0000 C   0  0
   18.1570   -2.9670    0.0000 C   0  0
   18.1570   -3.7920    0.0000 C   0  0
   17.4420   -4.2050    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/dm18:1(11Z))

> <Source_Id>
HMDB08424

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15100

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.7860   -7.0490    0.0000 C   0  0
   15.0710   -6.6360    0.0000 C   0  0
   14.3570   -7.0490    0.0000 C   0  0
   16.5000   -6.6360    0.0000 O   0  0
   13.6420   -6.6360    0.0000 O   0  0
   15.0710   -5.8110    0.0000 O   0  0
   17.2150   -7.0490    0.0000 P   0  0
   17.6270   -6.3340    0.0000 O   0  0
   16.8020   -7.7630    0.0000 O   0  5
   17.9290   -7.4610    0.0000 O   0  0
   18.6440   -7.0490    0.0000 C   0  0
   19.3580   -7.4610    0.0000 C   0  0
   20.0730   -7.0490    0.0000 N   0  3
   20.4850   -7.7630    0.0000 C   0  0
   20.7870   -6.6360    0.0000 C   0  0
   19.6600   -6.3340    0.0000 C   0  0
   10.0700   -7.8740    0.0000 C   0  0
    9.3560   -8.2860    0.0000 C   0  0
    9.3560   -9.1110    0.0000 C   0  0
    8.6410   -9.5240    0.0000 C   0  0
    8.6410  -10.3490    0.0000 C   0  0
    7.9270  -10.7610    0.0000 C   0  0
    7.2120  -10.3490    0.0000 C   0  0
    7.2120   -9.5240    0.0000 C   0  0
    6.4980   -9.1110    0.0000 C   0  0
    6.4980   -8.2860    0.0000 C   0  0
    7.2120   -7.8740    0.0000 C   0  0
    7.2120   -7.0490    0.0000 C   0  0
    7.9270   -6.6360    0.0000 C   0  0
    8.6410   -7.0490    0.0000 C   0  0
    9.3560   -6.6360    0.0000 C   0  0
   10.0700   -7.0490    0.0000 C   0  0
   10.7840   -6.6360    0.0000 C   0  0
   11.4990   -7.0490    0.0000 C   0  0
   12.2140   -6.6360    0.0000 C   0  0
   12.9280   -7.0490    0.0000 C   0  0
   12.9280   -7.8740    0.0000 O   0  0
   14.3570   -5.3990    0.0000 C   0  0
   14.3570   -4.5740    0.0000 C   0  0
   15.0710   -4.1610    0.0000 C   0  0
   15.0710   -3.3360    0.0000 C   0  0
   15.7860   -2.9240    0.0000 C   0  0
   15.7860   -2.0990    0.0000 C   0  0
   16.5000   -1.6860    0.0000 C   0  0
   16.5000   -0.8610    0.0000 C   0  0
   17.2150   -0.4490    0.0000 C   0  0
   17.9290   -0.8610    0.0000 C   0  0
   17.9290   -1.6860    0.0000 C   0  0
   17.2150   -2.0990    0.0000 C   0  0
   17.2150   -2.9240    0.0000 C   0  0
   16.5000   -3.3360    0.0000 C   0  0
   16.5000   -4.1610    0.0000 C   0  0
   15.7860   -4.5740    0.0000 C   0  0
   15.7860   -5.3990    0.0000 C   0  0
   16.5000   -5.8110    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:3(8Z,11Z,14Z)/dm18:1(9Z))

> <Source_Id>
HMDB08425

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:3(8Z,11Z,14Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15101

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   21.7220   -3.5590    0.0000 C   0  0
   21.0080   -3.9720    0.0000 C   0  0  1  0  0  0
   21.0080   -4.7970    0.0000 C   0  0
   22.4370   -3.9720    0.0000 O   0  0
   21.7220   -5.2090    0.0000 O   0  0
   20.2930   -3.5590    0.0000 O   0  0
   23.1510   -3.5590    0.0000 P   0  0
   23.5640   -4.2740    0.0000 O   0  0
   22.7390   -2.8450    0.0000 O   0  5
   23.8660   -3.1470    0.0000 O   0  0
   24.5800   -3.5590    0.0000 C   0  0
   25.2950   -3.1470    0.0000 C   0  0
   26.0090   -3.5590    0.0000 N   0  3
   26.4220   -2.8450    0.0000 C   0  0
   26.7240   -3.9720    0.0000 C   0  0
   25.5970   -4.2740    0.0000 C   0  0
   24.5800   -7.6840    0.0000 C   0  0
   23.8660   -7.2720    0.0000 C   0  0
   23.8660   -6.4470    0.0000 C   0  0
   24.5800   -6.0340    0.0000 C   0  0
   24.5800   -5.2090    0.0000 C   0  0
   25.2950   -4.7970    0.0000 C   0  0
   26.0090   -5.2090    0.0000 C   0  0
   26.0090   -6.0340    0.0000 C   0  0
   26.7240   -6.4470    0.0000 C   0  0
   26.7240   -7.2720    0.0000 C   0  0
   26.0090   -7.6840    0.0000 C   0  0
   26.0090   -8.5090    0.0000 C   0  0
   25.2950   -8.9220    0.0000 C   0  0
   24.5800   -8.5090    0.0000 C   0  0
   23.8660   -8.9220    0.0000 C   0  0
   23.1510   -8.5090    0.0000 C   0  0
   23.1510   -7.6840    0.0000 C   0  0
   22.4370   -7.2720    0.0000 C   0  0
   22.4370   -6.4470    0.0000 C   0  0
   21.7220   -6.0340    0.0000 C   0  0
   21.0080   -6.4470    0.0000 O   0  0
   10.2910   -3.5590    0.0000 C   0  0
   11.0050   -3.9720    0.0000 C   0  0
   11.7200   -3.5590    0.0000 C   0  0
   12.4340   -3.9720    0.0000 C   0  0
   13.1490   -3.5590    0.0000 C   0  0
   13.8630   -3.9720    0.0000 C   0  0
   14.5780   -3.5590    0.0000 C   0  0
   15.2920   -3.9720    0.0000 C   0  0
   16.0070   -3.5590    0.0000 C   0  0
   16.7210   -3.9720    0.0000 C   0  0
   17.4360   -3.5590    0.0000 C   0  0
   18.1500   -3.9720    0.0000 C   0  0
   18.8640   -3.5590    0.0000 C   0  0
   19.5790   -3.9720    0.0000 C   0  0
   19.5790   -4.7970    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/14:0)

> <Source_Id>
HMDB08426

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15102

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   21.2370  -11.6210    0.0000 C   0  0
   20.5230  -11.2080    0.0000 C   0  0  1  0  0  0
   20.5230  -10.3830    0.0000 C   0  0
   21.9520  -11.2080    0.0000 O   0  0
   19.8080   -9.9710    0.0000 O   0  0
   19.8080  -11.6210    0.0000 O   0  0
   22.6660  -11.6210    0.0000 P   0  0
   23.0790  -10.9060    0.0000 O   0  0
   22.2540  -12.3350    0.0000 O   0  5
   23.3810  -12.0330    0.0000 O   0  0
   24.0950  -11.6210    0.0000 C   0  0
   24.8100  -12.0330    0.0000 C   0  0
   25.5240  -11.6210    0.0000 N   0  3
   25.9370  -12.3350    0.0000 C   0  0
   26.2390  -11.2080    0.0000 C   0  0
   25.1120  -10.9060    0.0000 C   0  0
   16.9500   -7.4960    0.0000 C   0  0
   17.6650   -7.9080    0.0000 C   0  0
   17.6650   -8.7330    0.0000 C   0  0
   16.9500   -9.1460    0.0000 C   0  0
   16.9500   -9.9710    0.0000 C   0  0
   16.2360  -10.3830    0.0000 C   0  0
   15.5220   -9.9710    0.0000 C   0  0
   15.5220   -9.1460    0.0000 C   0  0
   14.8070   -8.7330    0.0000 C   0  0
   14.8070   -7.9080    0.0000 C   0  0
   15.5220   -7.4960    0.0000 C   0  0
   15.5220   -6.6710    0.0000 C   0  0
   16.2360   -6.2580    0.0000 C   0  0
   16.9500   -6.6710    0.0000 C   0  0
   17.6650   -6.2580    0.0000 C   0  0
   18.3790   -6.6710    0.0000 C   0  0
   18.3790   -7.4960    0.0000 C   0  0
   19.0940   -7.9080    0.0000 C   0  0
   19.0940   -8.7330    0.0000 C   0  0
   19.8080   -9.1460    0.0000 C   0  0
   20.5230   -8.7330    0.0000 O   0  0
   14.0930  -14.0960    0.0000 C   0  0
   13.3780  -13.6830    0.0000 C   0  0
   13.3780  -12.8580    0.0000 C   0  0
   12.6640  -12.4460    0.0000 C   0  0
   12.6640  -11.6210    0.0000 C   0  0
   13.3780  -11.2080    0.0000 C   0  0
   14.0930  -11.6210    0.0000 C   0  0
   14.8070  -11.2080    0.0000 C   0  0
   15.5220  -11.6210    0.0000 C   0  0
   16.2360  -11.2080    0.0000 C   0  0
   16.9500  -11.6210    0.0000 C   0  0
   17.6650  -11.2080    0.0000 C   0  0
   18.3790  -11.6210    0.0000 C   0  0
   19.0940  -11.2080    0.0000 C   0  0
   19.0940  -10.3830    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))

> <Source_Id>
HMDB08427

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15103

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.0620  -12.9250    0.0000 C   0  0
   21.3470  -12.5120    0.0000 C   0  0  1  0  0  0
   21.3470  -11.6870    0.0000 C   0  0
   22.7760  -12.5120    0.0000 O   0  0
   20.6330  -11.2750    0.0000 O   0  0
   20.6330  -12.9250    0.0000 O   0  0
   23.4900  -12.9250    0.0000 P   0  0
   23.9030  -12.2100    0.0000 O   0  0
   23.0780  -13.6390    0.0000 O   0  5
   24.2050  -13.3370    0.0000 O   0  0
   24.9190  -12.9250    0.0000 C   0  0
   25.6340  -13.3370    0.0000 C   0  0
   26.3480  -12.9250    0.0000 N   0  3
   26.7610  -13.6390    0.0000 C   0  0
   27.0630  -12.5120    0.0000 C   0  0
   25.9360  -12.2100    0.0000 C   0  0
   17.7750   -8.8000    0.0000 C   0  0
   18.4890   -9.2120    0.0000 C   0  0
   18.4890  -10.0370    0.0000 C   0  0
   17.7750  -10.4500    0.0000 C   0  0
   17.7750  -11.2750    0.0000 C   0  0
   17.0600  -11.6870    0.0000 C   0  0
   16.3460  -11.2750    0.0000 C   0  0
   16.3460  -10.4500    0.0000 C   0  0
   15.6310  -10.0370    0.0000 C   0  0
   15.6310   -9.2120    0.0000 C   0  0
   16.3460   -8.8000    0.0000 C   0  0
   16.3460   -7.9750    0.0000 C   0  0
   17.0600   -7.5620    0.0000 C   0  0
   17.7750   -7.9750    0.0000 C   0  0
   18.4890   -7.5620    0.0000 C   0  0
   19.2040   -7.9750    0.0000 C   0  0
   19.2040   -8.8000    0.0000 C   0  0
   19.9180   -9.2120    0.0000 C   0  0
   19.9180  -10.0370    0.0000 C   0  0
   20.6330  -10.4500    0.0000 C   0  0
   21.3470  -10.0370    0.0000 O   0  0
    9.9160  -12.5120    0.0000 C   0  0
   10.6300  -12.9250    0.0000 C   0  0
   11.3440  -12.5120    0.0000 C   0  0
   12.0590  -12.9250    0.0000 C   0  0
   12.7730  -12.5120    0.0000 C   0  0
   13.4880  -12.9250    0.0000 C   0  0
   14.2020  -12.5120    0.0000 C   0  0
   14.9170  -12.9250    0.0000 C   0  0
   15.6310  -12.5120    0.0000 C   0  0
   16.3460  -12.9250    0.0000 C   0  0
   17.0600  -12.5120    0.0000 C   0  0
   17.7750  -12.9250    0.0000 C   0  0
   18.4890  -12.5120    0.0000 C   0  0
   19.2040  -12.9250    0.0000 C   0  0
   19.9180  -12.5120    0.0000 C   0  0
   19.9180  -11.6870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/15:0)

> <Source_Id>
HMDB08428

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15104

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   19.9370   -1.2730    0.0000 C   0  0
   19.2220   -1.6860    0.0000 C   0  0  1  0  0  0
   19.2220   -2.5110    0.0000 C   0  0
   20.6510   -1.6860    0.0000 O   0  0
   19.9370   -2.9230    0.0000 O   0  0
   18.5080   -1.2730    0.0000 O   0  0
   21.3660   -1.2730    0.0000 P   0  0
   21.7780   -1.9880    0.0000 O   0  0
   20.9530   -0.5590    0.0000 O   0  5
   22.0800   -0.8610    0.0000 O   0  0
   22.7950   -1.2730    0.0000 C   0  0
   23.5090   -0.8610    0.0000 C   0  0
   24.2240   -1.2730    0.0000 N   0  3
   24.6360   -0.5590    0.0000 C   0  0
   24.9380   -1.6860    0.0000 C   0  0
   23.8110   -1.9880    0.0000 C   0  0
   22.7950   -5.3980    0.0000 C   0  0
   22.0800   -4.9860    0.0000 C   0  0
   22.0800   -4.1610    0.0000 C   0  0
   22.7950   -3.7480    0.0000 C   0  0
   22.7950   -2.9230    0.0000 C   0  0
   23.5090   -2.5110    0.0000 C   0  0
   24.2240   -2.9230    0.0000 C   0  0
   24.2240   -3.7480    0.0000 C   0  0
   24.9380   -4.1610    0.0000 C   0  0
   24.9380   -4.9860    0.0000 C   0  0
   24.2240   -5.3980    0.0000 C   0  0
   24.2240   -6.2230    0.0000 C   0  0
   23.5090   -6.6360    0.0000 C   0  0
   22.7950   -6.2230    0.0000 C   0  0
   22.0800   -6.6360    0.0000 C   0  0
   21.3660   -6.2230    0.0000 C   0  0
   21.3660   -5.3980    0.0000 C   0  0
   20.6510   -4.9860    0.0000 C   0  0
   20.6510   -4.1610    0.0000 C   0  0
   19.9370   -3.7480    0.0000 C   0  0
   19.2220   -4.1610    0.0000 O   0  0
    7.0760   -1.2730    0.0000 C   0  0
    7.7910   -1.6860    0.0000 C   0  0
    8.5050   -1.2730    0.0000 C   0  0
    9.2200   -1.6860    0.0000 C   0  0
    9.9340   -1.2730    0.0000 C   0  0
   10.6490   -1.6860    0.0000 C   0  0
   11.3630   -1.2730    0.0000 C   0  0
   12.0780   -1.6860    0.0000 C   0  0
   12.7920   -1.2730    0.0000 C   0  0
   13.5070   -1.6860    0.0000 C   0  0
   14.2210   -1.2730    0.0000 C   0  0
   14.9360   -1.6860    0.0000 C   0  0
   15.6500   -1.2730    0.0000 C   0  0
   16.3640   -1.6860    0.0000 C   0  0
   17.0790   -1.2730    0.0000 C   0  0
   17.7930   -1.6860    0.0000 C   0  0
   17.7930   -2.5110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/16:0)
LMGP01011049

> <Source_Id>
HMDB08429
LMGP01011049

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15105

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   20.4620  -10.8670    0.0000 C   0  0
   19.7480  -10.4550    0.0000 C   0  0  1  0  0  0
   19.7480   -9.6300    0.0000 C   0  0
   21.1770  -10.4550    0.0000 O   0  0
   19.0330   -9.2170    0.0000 O   0  0
   19.0330  -10.8670    0.0000 O   0  0
   21.8910  -10.8670    0.0000 P   0  0
   22.3040  -10.1530    0.0000 O   0  0
   21.4790  -11.5820    0.0000 O   0  5
   22.6060  -11.2800    0.0000 O   0  0
   23.3200  -10.8670    0.0000 C   0  0
   24.0350  -11.2800    0.0000 C   0  0
   24.7490  -10.8670    0.0000 N   0  3
   25.1620  -11.5820    0.0000 C   0  0
   25.4640  -10.4550    0.0000 C   0  0
   24.3370  -10.1530    0.0000 C   0  0
   16.1750   -6.7420    0.0000 C   0  0
   16.8900   -7.1550    0.0000 C   0  0
   16.8900   -7.9800    0.0000 C   0  0
   16.1750   -8.3920    0.0000 C   0  0
   16.1750   -9.2170    0.0000 C   0  0
   15.4610   -9.6300    0.0000 C   0  0
   14.7460   -9.2170    0.0000 C   0  0
   14.7460   -8.3920    0.0000 C   0  0
   14.0320   -7.9800    0.0000 C   0  0
   14.0320   -7.1550    0.0000 C   0  0
   14.7460   -6.7420    0.0000 C   0  0
   14.7460   -5.9170    0.0000 C   0  0
   15.4610   -5.5050    0.0000 C   0  0
   16.1750   -5.9170    0.0000 C   0  0
   16.8900   -5.5050    0.0000 C   0  0
   17.6040   -5.9170    0.0000 C   0  0
   17.6040   -6.7420    0.0000 C   0  0
   18.3190   -7.1550    0.0000 C   0  0
   18.3190   -7.9800    0.0000 C   0  0
   19.0330   -8.3920    0.0000 C   0  0
   19.7480   -7.9800    0.0000 O   0  0
   14.0320  -14.5800    0.0000 C   0  0
   13.3180  -14.1670    0.0000 C   0  0
   13.3180  -13.3420    0.0000 C   0  0
   12.6030  -12.9300    0.0000 C   0  0
   12.6030  -12.1050    0.0000 C   0  0
   11.8890  -11.6920    0.0000 C   0  0
   11.8890  -10.8670    0.0000 C   0  0
   12.6030  -10.4550    0.0000 C   0  0
   13.3180  -10.8670    0.0000 C   0  0
   14.0320  -10.4550    0.0000 C   0  0
   14.7460  -10.8670    0.0000 C   0  0
   15.4610  -10.4550    0.0000 C   0  0
   16.1750  -10.8670    0.0000 C   0  0
   16.8900  -10.4550    0.0000 C   0  0
   17.6040  -10.8670    0.0000 C   0  0
   18.3190  -10.4550    0.0000 C   0  0
   18.3190   -9.6300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))

> <Source_Id>
HMDB08430

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15106

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   17.0620   -0.4930    0.0000 C   0  0
   16.3470   -0.9060    0.0000 C   0  0  1  0  0  0
   16.3470   -1.7300    0.0000 C   0  0
   17.7760   -0.9060    0.0000 O   0  0
   17.0620   -2.1430    0.0000 O   0  0
   15.6330   -0.4930    0.0000 O   0  0
   18.4910   -0.4930    0.0000 P   0  0
   18.9030   -1.2070    0.0000 O   0  0
   18.0780    0.2220    0.0000 O   0  5
   19.2050   -0.0800    0.0000 O   0  0
   19.9200   -0.4930    0.0000 C   0  0
   20.6340   -0.0800    0.0000 C   0  0
   21.3490   -0.4930    0.0000 N   0  3
   21.7610    0.2220    0.0000 C   0  0
   22.0630   -0.9060    0.0000 C   0  0
   20.9360   -1.2070    0.0000 C   0  0
   19.9200   -4.6180    0.0000 C   0  0
   19.2050   -4.2060    0.0000 C   0  0
   19.2050   -3.3800    0.0000 C   0  0
   19.9200   -2.9680    0.0000 C   0  0
   19.9200   -2.1430    0.0000 C   0  0
   20.6340   -1.7300    0.0000 C   0  0
   21.3490   -2.1430    0.0000 C   0  0
   21.3490   -2.9680    0.0000 C   0  0
   22.0630   -3.3800    0.0000 C   0  0
   22.0630   -4.2060    0.0000 C   0  0
   21.3490   -4.6180    0.0000 C   0  0
   21.3490   -5.4430    0.0000 C   0  0
   20.6340   -5.8560    0.0000 C   0  0
   19.9200   -5.4430    0.0000 C   0  0
   19.2050   -5.8560    0.0000 C   0  0
   18.4910   -5.4430    0.0000 C   0  0
   18.4910   -4.6180    0.0000 C   0  0
   17.7760   -4.2060    0.0000 C   0  0
   17.7760   -3.3800    0.0000 C   0  0
   17.0620   -2.9680    0.0000 C   0  0
   16.3470   -3.3800    0.0000 O   0  0
    2.7720   -0.4930    0.0000 C   0  0
    3.4870   -0.9060    0.0000 C   0  0
    4.2010   -0.4930    0.0000 C   0  0
    4.9160   -0.9060    0.0000 C   0  0
    5.6300   -0.4930    0.0000 C   0  0
    6.3450   -0.9060    0.0000 C   0  0
    7.0590   -0.4930    0.0000 C   0  0
    7.7740   -0.9060    0.0000 C   0  0
    8.4880   -0.4930    0.0000 C   0  0
    9.2030   -0.9060    0.0000 C   0  0
    9.9170   -0.4930    0.0000 C   0  0
   10.6320   -0.9060    0.0000 C   0  0
   11.3460   -0.4930    0.0000 C   0  0
   12.0610   -0.9060    0.0000 C   0  0
   12.7750   -0.4930    0.0000 C   0  0
   13.4900   -0.9060    0.0000 C   0  0
   14.2040   -0.4930    0.0000 C   0  0
   14.9180   -0.9060    0.0000 C   0  0
   14.9180   -1.7300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB08431

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15107

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   19.5020  -10.8320    0.0000 C   0  0
   18.7880  -10.4190    0.0000 C   0  0  1  0  0  0
   18.7880   -9.5940    0.0000 C   0  0
   20.2170  -10.4190    0.0000 O   0  0
   18.0730   -9.1820    0.0000 O   0  0
   18.0730  -10.8320    0.0000 O   0  0
   20.9310  -10.8320    0.0000 P   0  0
   21.3440  -10.1170    0.0000 O   0  0
   20.5190  -11.5460    0.0000 O   0  5
   21.6460  -11.2440    0.0000 O   0  0
   22.3600  -10.8320    0.0000 C   0  0
   23.0740  -11.2440    0.0000 C   0  0
   23.7890  -10.8320    0.0000 N   0  3
   24.2020  -11.5460    0.0000 C   0  0
   24.5030  -10.4190    0.0000 C   0  0
   23.3760  -10.1170    0.0000 C   0  0
   15.2150   -6.7070    0.0000 C   0  0
   15.9300   -7.1190    0.0000 C   0  0
   15.9300   -7.9440    0.0000 C   0  0
   15.2150   -8.3570    0.0000 C   0  0
   15.2150   -9.1820    0.0000 C   0  0
   14.5010   -9.5940    0.0000 C   0  0
   13.7860   -9.1820    0.0000 C   0  0
   13.7860   -8.3570    0.0000 C   0  0
   13.0720   -7.9440    0.0000 C   0  0
   13.0720   -7.1190    0.0000 C   0  0
   13.7860   -6.7070    0.0000 C   0  0
   13.7860   -5.8820    0.0000 C   0  0
   14.5010   -5.4690    0.0000 C   0  0
   15.2150   -5.8820    0.0000 C   0  0
   15.9300   -5.4690    0.0000 C   0  0
   16.6440   -5.8820    0.0000 C   0  0
   16.6440   -6.7070    0.0000 C   0  0
   17.3590   -7.1190    0.0000 C   0  0
   17.3590   -7.9440    0.0000 C   0  0
   18.0730   -8.3570    0.0000 C   0  0
   18.7880   -7.9440    0.0000 O   0  0
   11.6430  -14.5440    0.0000 C   0  0
   10.9280  -14.1320    0.0000 C   0  0
   10.9280  -13.3070    0.0000 C   0  0
   10.2140  -12.8940    0.0000 C   0  0
   10.2140  -12.0690    0.0000 C   0  0
    9.5000  -11.6570    0.0000 C   0  0
    9.5000  -10.8320    0.0000 C   0  0
   10.2140  -10.4190    0.0000 C   0  0
   10.9280  -10.8320    0.0000 C   0  0
   11.6430  -10.4190    0.0000 C   0  0
   12.3570  -10.8320    0.0000 C   0  0
   13.0720  -10.4190    0.0000 C   0  0
   13.7860  -10.8320    0.0000 C   0  0
   14.5010  -10.4190    0.0000 C   0  0
   15.2150  -10.8320    0.0000 C   0  0
   15.9300  -10.4190    0.0000 C   0  0
   16.6440  -10.8320    0.0000 C   0  0
   17.3590  -10.4190    0.0000 C   0  0
   17.3590   -9.5940    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB08432

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15108

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.9880  -10.0060    0.0000 C   0  0
   18.2740   -9.5940    0.0000 C   0  0  1  0  0  0
   18.2740   -8.7690    0.0000 C   0  0
   19.7030   -9.5940    0.0000 O   0  0
   17.5590   -8.3560    0.0000 O   0  0
   17.5590  -10.0060    0.0000 O   0  0
   20.4170  -10.0060    0.0000 P   0  0
   20.8300   -9.2920    0.0000 O   0  0
   20.0050  -10.7210    0.0000 O   0  5
   21.1320  -10.4190    0.0000 O   0  0
   21.8460  -10.0060    0.0000 C   0  0
   22.5610  -10.4190    0.0000 C   0  0
   23.2750  -10.0060    0.0000 N   0  3
   23.6880  -10.7210    0.0000 C   0  0
   23.9900   -9.5940    0.0000 C   0  0
   22.8630   -9.2920    0.0000 C   0  0
   14.7020   -5.8810    0.0000 C   0  0
   15.4160   -6.2940    0.0000 C   0  0
   15.4160   -7.1190    0.0000 C   0  0
   14.7020   -7.5310    0.0000 C   0  0
   14.7020   -8.3560    0.0000 C   0  0
   13.9870   -8.7690    0.0000 C   0  0
   13.2730   -8.3560    0.0000 C   0  0
   13.2730   -7.5310    0.0000 C   0  0
   12.5580   -7.1190    0.0000 C   0  0
   12.5580   -6.2940    0.0000 C   0  0
   13.2730   -5.8810    0.0000 C   0  0
   13.2730   -5.0560    0.0000 C   0  0
   13.9870   -4.6440    0.0000 C   0  0
   14.7020   -5.0560    0.0000 C   0  0
   15.4160   -4.6440    0.0000 C   0  0
   16.1310   -5.0560    0.0000 C   0  0
   16.1310   -5.8810    0.0000 C   0  0
   16.8450   -6.2940    0.0000 C   0  0
   16.8450   -7.1190    0.0000 C   0  0
   17.5590   -7.5310    0.0000 C   0  0
   18.2740   -7.1190    0.0000 O   0  0
   13.2730  -14.9560    0.0000 C   0  0
   12.5580  -14.5440    0.0000 C   0  0
   12.5580  -13.7190    0.0000 C   0  0
   11.8440  -13.3060    0.0000 C   0  0
   11.8440  -12.4810    0.0000 C   0  0
   11.1290  -12.0690    0.0000 C   0  0
   11.1290  -11.2440    0.0000 C   0  0
   10.4150  -10.8310    0.0000 C   0  0
   10.4150  -10.0060    0.0000 C   0  0
   11.1290   -9.5940    0.0000 C   0  0
   11.8440  -10.0060    0.0000 C   0  0
   12.5580   -9.5940    0.0000 C   0  0
   13.2730  -10.0060    0.0000 C   0  0
   13.9870   -9.5940    0.0000 C   0  0
   14.7020  -10.0060    0.0000 C   0  0
   15.4160   -9.5940    0.0000 C   0  0
   16.1310  -10.0060    0.0000 C   0  0
   16.8450   -9.5940    0.0000 C   0  0
   16.8450   -8.7690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB08433

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15109

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.2520  -11.2830    0.0000 C   0  0
   21.5380  -10.8700    0.0000 C   0  0  1  0  0  0
   21.5380  -10.0450    0.0000 C   0  0
   22.9660  -10.8700    0.0000 O   0  0
   20.8230   -9.6330    0.0000 O   0  0
   20.8230  -11.2830    0.0000 O   0  0
   23.6810  -11.2830    0.0000 P   0  0
   24.0940  -10.5680    0.0000 O   0  0
   23.2680  -11.9970    0.0000 O   0  5
   24.3950  -11.6950    0.0000 O   0  0
   25.1100  -11.2830    0.0000 C   0  0
   25.8240  -11.6950    0.0000 C   0  0
   26.5390  -11.2830    0.0000 N   0  3
   26.9510  -11.9970    0.0000 C   0  0
   27.2530  -10.8700    0.0000 C   0  0
   26.1260  -10.5680    0.0000 C   0  0
   17.9650   -7.1580    0.0000 C   0  0
   18.6800   -7.5700    0.0000 C   0  0
   18.6800   -8.3950    0.0000 C   0  0
   17.9650   -8.8080    0.0000 C   0  0
   17.9650   -9.6330    0.0000 C   0  0
   17.2510  -10.0450    0.0000 C   0  0
   16.5360   -9.6330    0.0000 C   0  0
   16.5360   -8.8080    0.0000 C   0  0
   15.8220   -8.3950    0.0000 C   0  0
   15.8220   -7.5700    0.0000 C   0  0
   16.5360   -7.1580    0.0000 C   0  0
   16.5360   -6.3330    0.0000 C   0  0
   17.2510   -5.9200    0.0000 C   0  0
   17.9650   -6.3330    0.0000 C   0  0
   18.6800   -5.9200    0.0000 C   0  0
   19.3940   -6.3330    0.0000 C   0  0
   19.3940   -7.1580    0.0000 C   0  0
   20.1090   -7.5700    0.0000 C   0  0
   20.1090   -8.3950    0.0000 C   0  0
   20.8230   -8.8080    0.0000 C   0  0
   21.5380   -8.3950    0.0000 O   0  0
   16.5360  -13.7580    0.0000 C   0  0
   15.8220  -13.3450    0.0000 C   0  0
   15.1070  -13.7580    0.0000 C   0  0
   14.3930  -13.3450    0.0000 C   0  0
   13.6780  -13.7580    0.0000 C   0  0
   12.9640  -13.3450    0.0000 C   0  0
   12.9640  -12.5200    0.0000 C   0  0
   13.6780  -12.1080    0.0000 C   0  0
   13.6780  -11.2830    0.0000 C   0  0
   14.3930  -10.8700    0.0000 C   0  0
   15.1070  -11.2830    0.0000 C   0  0
   15.8220  -10.8700    0.0000 C   0  0
   16.5360  -11.2830    0.0000 C   0  0
   17.2510  -10.8700    0.0000 C   0  0
   17.9650  -11.2830    0.0000 C   0  0
   18.6800  -10.8700    0.0000 C   0  0
   19.3940  -11.2830    0.0000 C   0  0
   20.1090  -10.8700    0.0000 C   0  0
   20.1090  -10.0450    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08434

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15110

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   20.9240   -4.4720    0.0000 C   0  0
   20.2100   -4.8850    0.0000 C   0  0  1  0  0  0
   20.2100   -5.7100    0.0000 C   0  0
   21.6380   -4.8850    0.0000 O   0  0
   20.9240   -6.1220    0.0000 O   0  0
   19.4950   -4.4720    0.0000 O   0  0
   22.3530   -4.4720    0.0000 P   0  0
   22.7660   -5.1870    0.0000 O   0  0
   21.9400   -3.7580    0.0000 O   0  5
   23.0680   -4.0600    0.0000 O   0  0
   23.7820   -4.4720    0.0000 C   0  0
   24.4960   -4.0600    0.0000 C   0  0
   25.2110   -4.4720    0.0000 N   0  3
   25.6230   -3.7580    0.0000 C   0  0
   25.9250   -4.8850    0.0000 C   0  0
   24.7980   -5.1870    0.0000 C   0  0
   23.7820   -8.5970    0.0000 C   0  0
   23.0680   -8.1850    0.0000 C   0  0
   23.0680   -7.3600    0.0000 C   0  0
   23.7820   -6.9470    0.0000 C   0  0
   23.7820   -6.1220    0.0000 C   0  0
   24.4960   -5.7100    0.0000 C   0  0
   25.2110   -6.1220    0.0000 C   0  0
   25.2110   -6.9470    0.0000 C   0  0
   25.9250   -7.3600    0.0000 C   0  0
   25.9250   -8.1850    0.0000 C   0  0
   25.2110   -8.5970    0.0000 C   0  0
   25.2110   -9.4220    0.0000 C   0  0
   24.4960   -9.8350    0.0000 C   0  0
   23.7820   -9.4220    0.0000 C   0  0
   23.0680   -9.8350    0.0000 C   0  0
   22.3530   -9.4220    0.0000 C   0  0
   22.3530   -8.5970    0.0000 C   0  0
   21.6380   -8.1850    0.0000 C   0  0
   21.6380   -7.3600    0.0000 C   0  0
   20.9240   -6.9470    0.0000 C   0  0
   20.2100   -7.3600    0.0000 O   0  0
   17.3520   -5.7100    0.0000 C   0  0
   16.6370   -6.1220    0.0000 C   0  0
   16.6370   -6.9470    0.0000 C   0  0
   15.9230   -7.3600    0.0000 C   0  0
   15.9230   -8.1850    0.0000 C   0  0
   15.2080   -8.5970    0.0000 C   0  0
   14.4940   -8.1850    0.0000 C   0  0
   14.4940   -7.3600    0.0000 C   0  0
   13.7790   -6.9470    0.0000 C   0  0
   13.7790   -6.1220    0.0000 C   0  0
   14.4940   -5.7100    0.0000 C   0  0
   14.4940   -4.8850    0.0000 C   0  0
   15.2080   -4.4720    0.0000 C   0  0
   15.9230   -4.8850    0.0000 C   0  0
   16.6370   -4.4720    0.0000 C   0  0
   17.3520   -4.8850    0.0000 C   0  0
   18.0660   -4.4720    0.0000 C   0  0
   18.7810   -4.8850    0.0000 C   0  0
   18.7810   -5.7100    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08435

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15111

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.7240  -10.4570    0.0000 C   0  0
   23.0100  -10.0440    0.0000 C   0  0  1  0  0  0
   23.0100   -9.2190    0.0000 C   0  0
   24.4380  -10.0440    0.0000 O   0  0
   22.2950   -8.8070    0.0000 O   0  0
   22.2950  -10.4570    0.0000 O   0  0
   25.1530  -10.4570    0.0000 P   0  0
   25.5660   -9.7420    0.0000 O   0  0
   24.7400  -11.1710    0.0000 O   0  5
   25.8680  -10.8690    0.0000 O   0  0
   26.5820  -10.4570    0.0000 C   0  0
   27.2960  -10.8690    0.0000 C   0  0
   28.0110  -10.4570    0.0000 N   0  3
   28.4230  -11.1710    0.0000 C   0  0
   28.7250  -10.0440    0.0000 C   0  0
   27.5980   -9.7420    0.0000 C   0  0
   19.4370   -6.3320    0.0000 C   0  0
   20.1520   -6.7440    0.0000 C   0  0
   20.1520   -7.5690    0.0000 C   0  0
   19.4370   -7.9820    0.0000 C   0  0
   19.4370   -8.8070    0.0000 C   0  0
   18.7230   -9.2190    0.0000 C   0  0
   18.0080   -8.8070    0.0000 C   0  0
   18.0080   -7.9820    0.0000 C   0  0
   17.2940   -7.5690    0.0000 C   0  0
   17.2940   -6.7440    0.0000 C   0  0
   18.0080   -6.3320    0.0000 C   0  0
   18.0080   -5.5070    0.0000 C   0  0
   18.7230   -5.0940    0.0000 C   0  0
   19.4370   -5.5070    0.0000 C   0  0
   20.1520   -5.0940    0.0000 C   0  0
   20.8660   -5.5070    0.0000 C   0  0
   20.8660   -6.3320    0.0000 C   0  0
   21.5810   -6.7440    0.0000 C   0  0
   21.5810   -7.5690    0.0000 C   0  0
   22.2950   -7.9820    0.0000 C   0  0
   23.0100   -7.5690    0.0000 O   0  0
   17.2940  -14.1690    0.0000 C   0  0
   16.5790  -13.7570    0.0000 C   0  0
   15.8650  -14.1690    0.0000 C   0  0
   15.1500  -13.7570    0.0000 C   0  0
   15.1500  -12.9320    0.0000 C   0  0
   14.4360  -12.5190    0.0000 C   0  0
   14.4360  -11.6940    0.0000 C   0  0
   15.1500  -11.2820    0.0000 C   0  0
   15.1500  -10.4570    0.0000 C   0  0
   15.8650  -10.0440    0.0000 C   0  0
   16.5790  -10.4570    0.0000 C   0  0
   17.2940  -10.0440    0.0000 C   0  0
   18.0080  -10.4570    0.0000 C   0  0
   18.7230  -10.0440    0.0000 C   0  0
   19.4370  -10.4570    0.0000 C   0  0
   20.1520  -10.0440    0.0000 C   0  0
   20.8660  -10.4570    0.0000 C   0  0
   21.5810  -10.0440    0.0000 C   0  0
   21.5810   -9.2190    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08436

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15112

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   19.9130   -4.7420    0.0000 C   0  0
   19.1980   -5.1540    0.0000 C   0  0  1  0  0  0
   19.1980   -5.9790    0.0000 C   0  0
   20.6280   -5.1540    0.0000 O   0  0
   19.9130   -6.3920    0.0000 O   0  0
   18.4840   -4.7420    0.0000 O   0  0
   21.3420   -4.7420    0.0000 P   0  0
   21.7540   -5.4560    0.0000 O   0  0
   20.9290   -4.0270    0.0000 O   0  5
   22.0560   -4.3290    0.0000 O   0  0
   22.7710   -4.7420    0.0000 C   0  0
   23.4850   -4.3290    0.0000 C   0  0
   24.2000   -4.7420    0.0000 N   0  3
   24.6120   -4.0270    0.0000 C   0  0
   24.9140   -5.1540    0.0000 C   0  0
   23.7870   -5.4560    0.0000 C   0  0
   22.7710   -8.8670    0.0000 C   0  0
   22.0560   -8.4540    0.0000 C   0  0
   22.0560   -7.6290    0.0000 C   0  0
   22.7710   -7.2170    0.0000 C   0  0
   22.7710   -6.3920    0.0000 C   0  0
   23.4850   -5.9790    0.0000 C   0  0
   24.2000   -6.3920    0.0000 C   0  0
   24.2000   -7.2170    0.0000 C   0  0
   24.9140   -7.6290    0.0000 C   0  0
   24.9140   -8.4540    0.0000 C   0  0
   24.2000   -8.8670    0.0000 C   0  0
   24.2000   -9.6920    0.0000 C   0  0
   23.4850  -10.1040    0.0000 C   0  0
   22.7710   -9.6920    0.0000 C   0  0
   22.0560  -10.1040    0.0000 C   0  0
   21.3420   -9.6920    0.0000 C   0  0
   21.3420   -8.8670    0.0000 C   0  0
   20.6280   -8.4540    0.0000 C   0  0
   20.6280   -7.6290    0.0000 C   0  0
   19.9130   -7.2170    0.0000 C   0  0
   19.1980   -7.6290    0.0000 O   0  0
   17.0550   -7.2170    0.0000 C   0  0
   16.3410   -7.6290    0.0000 C   0  0
   16.3410   -8.4540    0.0000 C   0  0
   15.6260   -8.8670    0.0000 C   0  0
   14.9120   -8.4540    0.0000 C   0  0
   14.1970   -8.8670    0.0000 C   0  0
   13.4830   -8.4540    0.0000 C   0  0
   13.4830   -7.6290    0.0000 C   0  0
   12.7680   -7.2170    0.0000 C   0  0
   12.7680   -6.3920    0.0000 C   0  0
   13.4830   -5.9790    0.0000 C   0  0
   13.4830   -5.1540    0.0000 C   0  0
   14.1970   -4.7420    0.0000 C   0  0
   14.9120   -5.1540    0.0000 C   0  0
   15.6260   -4.7420    0.0000 C   0  0
   16.3410   -5.1540    0.0000 C   0  0
   17.0550   -4.7420    0.0000 C   0  0
   17.7700   -5.1540    0.0000 C   0  0
   17.7700   -5.9790    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08437

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15113

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.1070   -0.4020    0.0000 C   0  0
   17.3930   -0.8140    0.0000 C   0  0  1  0  0  0
   17.3930   -1.6400    0.0000 C   0  0
   18.8220   -0.8140    0.0000 O   0  0
   18.1070   -2.0520    0.0000 O   0  0
   16.6780   -0.4020    0.0000 O   0  0
   19.5360   -0.4020    0.0000 P   0  0
   19.9490   -1.1160    0.0000 O   0  0
   19.1240    0.3120    0.0000 O   0  5
   20.2510    0.0100    0.0000 O   0  0
   20.9650   -0.4020    0.0000 C   0  0
   21.6800    0.0100    0.0000 C   0  0
   22.3940   -0.4020    0.0000 N   0  3
   22.8070    0.3120    0.0000 C   0  0
   23.1090   -0.8140    0.0000 C   0  0
   21.9820   -1.1160    0.0000 C   0  0
   20.9650   -4.5270    0.0000 C   0  0
   20.2510   -4.1140    0.0000 C   0  0
   20.2510   -3.2900    0.0000 C   0  0
   20.9650   -2.8770    0.0000 C   0  0
   20.9650   -2.0520    0.0000 C   0  0
   21.6800   -1.6400    0.0000 C   0  0
   22.3940   -2.0520    0.0000 C   0  0
   22.3940   -2.8770    0.0000 C   0  0
   23.1090   -3.2900    0.0000 C   0  0
   23.1090   -4.1140    0.0000 C   0  0
   22.3940   -4.5270    0.0000 C   0  0
   22.3940   -5.3520    0.0000 C   0  0
   21.6800   -5.7640    0.0000 C   0  0
   20.9650   -5.3520    0.0000 C   0  0
   20.2510   -5.7640    0.0000 C   0  0
   19.5360   -5.3520    0.0000 C   0  0
   19.5360   -4.5270    0.0000 C   0  0
   18.8220   -4.1140    0.0000 C   0  0
   18.8220   -3.2900    0.0000 C   0  0
   18.1070   -2.8770    0.0000 C   0  0
   17.3930   -3.2900    0.0000 O   0  0
    2.3890   -0.4020    0.0000 C   0  0
    3.1040   -0.8140    0.0000 C   0  0
    3.8180   -0.4020    0.0000 C   0  0
    4.5320   -0.8140    0.0000 C   0  0
    5.2470   -0.4020    0.0000 C   0  0
    5.9610   -0.8140    0.0000 C   0  0
    6.6760   -0.4020    0.0000 C   0  0
    7.3900   -0.8140    0.0000 C   0  0
    8.1050   -0.4020    0.0000 C   0  0
    8.8190   -0.8140    0.0000 C   0  0
    9.5340   -0.4020    0.0000 C   0  0
   10.2480   -0.8140    0.0000 C   0  0
   10.9630   -0.4020    0.0000 C   0  0
   11.6770   -0.8140    0.0000 C   0  0
   12.3920   -0.4020    0.0000 C   0  0
   13.1060   -0.8140    0.0000 C   0  0
   13.8200   -0.4020    0.0000 C   0  0
   14.5350   -0.8140    0.0000 C   0  0
   15.2500   -0.4020    0.0000 C   0  0
   15.9640   -0.8140    0.0000 C   0  0
   15.9640   -1.6400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:0)

> <Source_Id>
HMDB08438

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15114

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.6200  -10.6430    0.0000 C   0  0
   18.9060  -10.2300    0.0000 C   0  0  1  0  0  0
   18.9060   -9.4050    0.0000 C   0  0
   20.3350  -10.2300    0.0000 O   0  0
   18.1920   -8.9930    0.0000 O   0  0
   18.1920  -10.6430    0.0000 O   0  0
   21.0490  -10.6430    0.0000 P   0  0
   21.4620   -9.9280    0.0000 O   0  0
   20.6370  -11.3570    0.0000 O   0  5
   21.7640  -11.0550    0.0000 O   0  0
   22.4780  -10.6430    0.0000 C   0  0
   23.1930  -11.0550    0.0000 C   0  0
   23.9070  -10.6430    0.0000 N   0  3
   24.3200  -11.3570    0.0000 C   0  0
   24.6220  -10.2300    0.0000 C   0  0
   23.4950   -9.9280    0.0000 C   0  0
   15.3340   -6.5180    0.0000 C   0  0
   16.0480   -6.9300    0.0000 C   0  0
   16.0480   -7.7550    0.0000 C   0  0
   15.3340   -8.1680    0.0000 C   0  0
   15.3340   -8.9930    0.0000 C   0  0
   14.6190   -9.4050    0.0000 C   0  0
   13.9050   -8.9930    0.0000 C   0  0
   13.9050   -8.1680    0.0000 C   0  0
   13.1900   -7.7550    0.0000 C   0  0
   13.1900   -6.9300    0.0000 C   0  0
   13.9050   -6.5180    0.0000 C   0  0
   13.9050   -5.6930    0.0000 C   0  0
   14.6190   -5.2800    0.0000 C   0  0
   15.3340   -5.6930    0.0000 C   0  0
   16.0480   -5.2800    0.0000 C   0  0
   16.7630   -5.6930    0.0000 C   0  0
   16.7630   -6.5180    0.0000 C   0  0
   17.4770   -6.9300    0.0000 C   0  0
   17.4770   -7.7550    0.0000 C   0  0
   18.1920   -8.1680    0.0000 C   0  0
   18.9060   -7.7550    0.0000 O   0  0
   12.4760  -15.5930    0.0000 C   0  0
   11.7610  -15.1800    0.0000 C   0  0
   11.7610  -14.3550    0.0000 C   0  0
   11.0470  -13.9430    0.0000 C   0  0
   11.0470  -13.1180    0.0000 C   0  0
   10.3320  -12.7050    0.0000 C   0  0
   10.3320  -11.8800    0.0000 C   0  0
    9.6180  -11.4680    0.0000 C   0  0
    9.6180  -10.6430    0.0000 C   0  0
   10.3320  -10.2300    0.0000 C   0  0
   11.0470  -10.6430    0.0000 C   0  0
   11.7610  -10.2300    0.0000 C   0  0
   12.4760  -10.6430    0.0000 C   0  0
   13.1900  -10.2300    0.0000 C   0  0
   13.9050  -10.6430    0.0000 C   0  0
   14.6190  -10.2300    0.0000 C   0  0
   15.3340  -10.6430    0.0000 C   0  0
   16.0480  -10.2300    0.0000 C   0  0
   16.7630  -10.6430    0.0000 C   0  0
   17.4770  -10.2300    0.0000 C   0  0
   17.4770   -9.4050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

> <Source_Id>
HMDB08439

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15115

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   24.0610  -11.8500    0.0000 C   0  0
   23.3460  -11.4380    0.0000 C   0  0  1  0  0  0
   23.3460  -10.6130    0.0000 C   0  0
   24.7750  -11.4380    0.0000 O   0  0
   22.6320  -10.2000    0.0000 O   0  0
   22.6320  -11.8500    0.0000 O   0  0
   25.4900  -11.8500    0.0000 P   0  0
   25.9020  -11.1360    0.0000 O   0  0
   25.0770  -12.5650    0.0000 O   0  5
   26.2040  -12.2630    0.0000 O   0  0
   26.9190  -11.8500    0.0000 C   0  0
   27.6330  -12.2630    0.0000 C   0  0
   28.3480  -11.8500    0.0000 N   0  3
   28.7600  -12.5650    0.0000 C   0  0
   29.0620  -11.4380    0.0000 C   0  0
   27.9350  -11.1360    0.0000 C   0  0
   19.7740   -7.7250    0.0000 C   0  0
   20.4890   -8.1380    0.0000 C   0  0
   20.4890   -8.9630    0.0000 C   0  0
   19.7740   -9.3750    0.0000 C   0  0
   19.7740  -10.2000    0.0000 C   0  0
   19.0600  -10.6130    0.0000 C   0  0
   18.3450  -10.2000    0.0000 C   0  0
   18.3450   -9.3750    0.0000 C   0  0
   17.6310   -8.9630    0.0000 C   0  0
   17.6310   -8.1380    0.0000 C   0  0
   18.3450   -7.7250    0.0000 C   0  0
   18.3450   -6.9000    0.0000 C   0  0
   19.0600   -6.4880    0.0000 C   0  0
   19.7740   -6.9000    0.0000 C   0  0
   20.4890   -6.4880    0.0000 C   0  0
   21.2030   -6.9000    0.0000 C   0  0
   21.2030   -7.7250    0.0000 C   0  0
   21.9180   -8.1380    0.0000 C   0  0
   21.9180   -8.9630    0.0000 C   0  0
   22.6320   -9.3750    0.0000 C   0  0
   23.3460   -8.9630    0.0000 O   0  0
   16.9160  -14.3250    0.0000 C   0  0
   16.2020  -13.9130    0.0000 C   0  0
   15.4870  -14.3250    0.0000 C   0  0
   14.7730  -13.9130    0.0000 C   0  0
   14.0580  -14.3250    0.0000 C   0  0
   13.3440  -13.9130    0.0000 C   0  0
   13.3440  -13.0880    0.0000 C   0  0
   14.0580  -12.6750    0.0000 C   0  0
   14.0580  -11.8500    0.0000 C   0  0
   14.7730  -11.4380    0.0000 C   0  0
   15.4870  -11.8500    0.0000 C   0  0
   16.2020  -11.4380    0.0000 C   0  0
   16.9160  -11.8500    0.0000 C   0  0
   17.6310  -11.4380    0.0000 C   0  0
   18.3450  -11.8500    0.0000 C   0  0
   19.0600  -11.4380    0.0000 C   0  0
   19.7740  -11.8500    0.0000 C   0  0
   20.4890  -11.4380    0.0000 C   0  0
   21.2030  -11.8500    0.0000 C   0  0
   21.9180  -11.4380    0.0000 C   0  0
   21.9180  -10.6130    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08440

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15116

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.8450   -7.9380    0.0000 C   0  0
   17.1300   -8.3510    0.0000 C   0  0  1  0  0  0
   16.4160   -7.9380    0.0000 C   0  0
   18.5590   -8.3510    0.0000 O   0  0
   15.7020   -8.3510    0.0000 O   0  0
   17.1300   -9.1760    0.0000 O   0  0
   19.2740   -7.9380    0.0000 P   0  0
   19.6860   -8.6530    0.0000 O   0  0
   18.8610   -7.2240    0.0000 O   0  5
   19.9880   -7.5260    0.0000 O   0  0
   20.7030   -7.9380    0.0000 C   0  0
   21.4170   -7.5260    0.0000 C   0  0
   22.1320   -7.9380    0.0000 N   0  3
   22.5440   -7.2240    0.0000 C   0  0
   22.8460   -8.3510    0.0000 C   0  0
   21.7190   -8.6530    0.0000 C   0  0
   12.1290   -9.5880    0.0000 C   0  0
   12.8440   -9.1760    0.0000 C   0  0
   13.5580   -9.5880    0.0000 C   0  0
   13.5580  -10.4130    0.0000 C   0  0
   14.2730  -10.8260    0.0000 C   0  0
   14.2730  -11.6510    0.0000 C   0  0
   13.5580  -12.0630    0.0000 C   0  0
   12.8440  -11.6510    0.0000 C   0  0
   12.1290  -12.0630    0.0000 C   0  0
   11.4150  -11.6510    0.0000 C   0  0
   11.4150  -10.8260    0.0000 C   0  0
   10.7000  -10.4130    0.0000 C   0  0
   10.7000   -9.5880    0.0000 C   0  0
   11.4150   -9.1760    0.0000 C   0  0
   11.4150   -8.3510    0.0000 C   0  0
   12.1290   -7.9380    0.0000 C   0  0
   12.8440   -8.3510    0.0000 C   0  0
   13.5580   -7.9380    0.0000 C   0  0
   14.2730   -8.3510    0.0000 C   0  0
   14.9870   -7.9380    0.0000 C   0  0
   14.9870   -7.1130    0.0000 O   0  0
   23.5610  -12.8880    0.0000 C   0  0
   22.8460  -13.3010    0.0000 C   0  0
   22.1320  -12.8880    0.0000 C   0  0
   21.4170  -13.3010    0.0000 C   0  0
   20.7030  -12.8880    0.0000 C   0  0
   19.9880  -13.3010    0.0000 C   0  0
   19.2740  -12.8880    0.0000 C   0  0
   18.5590  -13.3010    0.0000 C   0  0
   18.5590  -14.1260    0.0000 C   0  0
   17.8450  -14.5380    0.0000 C   0  0
   17.1300  -14.1260    0.0000 C   0  0
   16.4160  -14.5380    0.0000 C   0  0
   15.7020  -14.1260    0.0000 C   0  0
   15.7020  -13.3010    0.0000 C   0  0
   14.9870  -12.8880    0.0000 C   0  0
   14.9870  -12.0630    0.0000 C   0  0
   15.7020  -11.6510    0.0000 C   0  0
   15.7020  -10.8260    0.0000 C   0  0
   16.4160  -10.4130    0.0000 C   0  0
   16.4160   -9.5880    0.0000 C   0  0
   15.7020   -9.1760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08441

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15117

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.4530   -3.7310    0.0000 C   0  0
   19.7380   -4.1440    0.0000 C   0  0  1  0  0  0
   19.7380   -4.9690    0.0000 C   0  0
   21.1670   -4.1440    0.0000 O   0  0
   20.4530   -5.3810    0.0000 O   0  0
   19.0240   -3.7310    0.0000 O   0  0
   21.8820   -3.7310    0.0000 P   0  0
   22.2940   -4.4460    0.0000 O   0  0
   21.4690   -3.0170    0.0000 O   0  5
   22.5960   -3.3190    0.0000 O   0  0
   23.3110   -3.7310    0.0000 C   0  0
   24.0250   -3.3190    0.0000 C   0  0
   24.7400   -3.7310    0.0000 N   0  3
   25.1520   -3.0170    0.0000 C   0  0
   25.4540   -4.1440    0.0000 C   0  0
   24.3270   -4.4460    0.0000 C   0  0
   23.3110   -7.8560    0.0000 C   0  0
   22.5960   -7.4440    0.0000 C   0  0
   22.5960   -6.6190    0.0000 C   0  0
   23.3110   -6.2060    0.0000 C   0  0
   23.3110   -5.3810    0.0000 C   0  0
   24.0250   -4.9690    0.0000 C   0  0
   24.7400   -5.3810    0.0000 C   0  0
   24.7400   -6.2060    0.0000 C   0  0
   25.4540   -6.6190    0.0000 C   0  0
   25.4540   -7.4440    0.0000 C   0  0
   24.7400   -7.8560    0.0000 C   0  0
   24.7400   -8.6810    0.0000 C   0  0
   24.0250   -9.0940    0.0000 C   0  0
   23.3110   -8.6810    0.0000 C   0  0
   22.5960   -9.0940    0.0000 C   0  0
   21.8820   -8.6810    0.0000 C   0  0
   21.8820   -7.8560    0.0000 C   0  0
   21.1670   -7.4440    0.0000 C   0  0
   21.1670   -6.6190    0.0000 C   0  0
   20.4530   -6.2060    0.0000 C   0  0
   19.7380   -6.6190    0.0000 O   0  0
   15.4510   -4.9690    0.0000 C   0  0
   14.7370   -5.3810    0.0000 C   0  0
   14.7370   -6.2060    0.0000 C   0  0
   14.0220   -6.6190    0.0000 C   0  0
   14.0220   -7.4440    0.0000 C   0  0
   13.3080   -7.8560    0.0000 C   0  0
   12.5940   -7.4440    0.0000 C   0  0
   12.5940   -6.6190    0.0000 C   0  0
   11.8790   -6.2060    0.0000 C   0  0
   11.8790   -5.3810    0.0000 C   0  0
   12.5940   -4.9690    0.0000 C   0  0
   12.5940   -4.1440    0.0000 C   0  0
   13.3080   -3.7310    0.0000 C   0  0
   14.0220   -4.1440    0.0000 C   0  0
   14.7370   -3.7310    0.0000 C   0  0
   15.4510   -4.1440    0.0000 C   0  0
   16.1660   -3.7310    0.0000 C   0  0
   16.8800   -4.1440    0.0000 C   0  0
   17.5950   -3.7310    0.0000 C   0  0
   18.3090   -4.1440    0.0000 C   0  0
   18.3090   -4.9690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08442

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15118

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.7090   -7.1980    0.0000 C   0  0
   17.9940   -7.6100    0.0000 C   0  0  1  0  0  0
   17.2800   -7.1980    0.0000 C   0  0
   19.4230   -7.6100    0.0000 O   0  0
   16.5660   -7.6100    0.0000 O   0  0
   17.9940   -8.4360    0.0000 O   0  0
   20.1380   -7.1980    0.0000 P   0  0
   20.5500   -7.9120    0.0000 O   0  0
   19.7250   -6.4840    0.0000 O   0  5
   20.8520   -6.7860    0.0000 O   0  0
   21.5670   -7.1980    0.0000 C   0  0
   22.2810   -6.7860    0.0000 C   0  0
   22.9960   -7.1980    0.0000 N   0  3
   23.4080   -6.4840    0.0000 C   0  0
   23.7100   -7.6100    0.0000 C   0  0
   22.5830   -7.9120    0.0000 C   0  0
   12.9930   -8.8480    0.0000 C   0  0
   13.7080   -8.4360    0.0000 C   0  0
   14.4220   -8.8480    0.0000 C   0  0
   14.4220   -9.6730    0.0000 C   0  0
   15.1360  -10.0860    0.0000 C   0  0
   15.1360  -10.9100    0.0000 C   0  0
   14.4220  -11.3230    0.0000 C   0  0
   13.7080  -10.9100    0.0000 C   0  0
   12.9930  -11.3230    0.0000 C   0  0
   12.2790  -10.9100    0.0000 C   0  0
   12.2790  -10.0860    0.0000 C   0  0
   11.5640   -9.6730    0.0000 C   0  0
   11.5640   -8.8480    0.0000 C   0  0
   12.2790   -8.4360    0.0000 C   0  0
   12.2790   -7.6100    0.0000 C   0  0
   12.9930   -7.1980    0.0000 C   0  0
   13.7080   -7.6100    0.0000 C   0  0
   14.4220   -7.1980    0.0000 C   0  0
   15.1360   -7.6100    0.0000 C   0  0
   15.8510   -7.1980    0.0000 C   0  0
   15.8510   -6.3730    0.0000 O   0  0
   17.2800  -12.1480    0.0000 C   0  0
   17.2800  -11.3230    0.0000 C   0  0
   17.9940  -10.9100    0.0000 C   0  0
   18.7090  -11.3230    0.0000 C   0  0
   19.4230  -10.9100    0.0000 C   0  0
   20.1380  -11.3230    0.0000 C   0  0
   20.1380  -12.1480    0.0000 C   0  0
   19.4230  -12.5600    0.0000 C   0  0
   19.4230  -13.3860    0.0000 C   0  0
   18.7090  -13.7980    0.0000 C   0  0
   17.9940  -13.3860    0.0000 C   0  0
   17.2800  -13.7980    0.0000 C   0  0
   16.5660  -13.3860    0.0000 C   0  0
   16.5660  -12.5600    0.0000 C   0  0
   15.8510  -12.1480    0.0000 C   0  0
   15.8510  -11.3230    0.0000 C   0  0
   16.5660  -10.9100    0.0000 C   0  0
   16.5660  -10.0860    0.0000 C   0  0
   17.2800   -9.6730    0.0000 C   0  0
   17.2800   -8.8480    0.0000 C   0  0
   16.5660   -8.4360    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
LMGP01011052

> <Source_Id>
HMDB08443
LMGP01011052

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15119

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.6020   -3.6870    0.0000 C   0  0
   19.8880   -4.1000    0.0000 C   0  0  1  0  0  0
   19.8880   -4.9250    0.0000 C   0  0
   21.3170   -4.1000    0.0000 O   0  0
   20.6020   -5.3370    0.0000 O   0  0
   19.1730   -3.6870    0.0000 O   0  0
   22.0310   -3.6870    0.0000 P   0  0
   22.4440   -4.4020    0.0000 O   0  0
   21.6190   -2.9730    0.0000 O   0  5
   22.7460   -3.2750    0.0000 O   0  0
   23.4600   -3.6870    0.0000 C   0  0
   24.1750   -3.2750    0.0000 C   0  0
   24.8890   -3.6870    0.0000 N   0  3
   25.3020   -2.9730    0.0000 C   0  0
   25.6040   -4.1000    0.0000 C   0  0
   24.4770   -4.4020    0.0000 C   0  0
   23.4600   -7.8120    0.0000 C   0  0
   22.7460   -7.4000    0.0000 C   0  0
   22.7460   -6.5750    0.0000 C   0  0
   23.4600   -6.1620    0.0000 C   0  0
   23.4600   -5.3370    0.0000 C   0  0
   24.1750   -4.9250    0.0000 C   0  0
   24.8890   -5.3370    0.0000 C   0  0
   24.8890   -6.1620    0.0000 C   0  0
   25.6040   -6.5750    0.0000 C   0  0
   25.6040   -7.4000    0.0000 C   0  0
   24.8890   -7.8120    0.0000 C   0  0
   24.8890   -8.6370    0.0000 C   0  0
   24.1750   -9.0500    0.0000 C   0  0
   23.4600   -8.6370    0.0000 C   0  0
   22.7460   -9.0500    0.0000 C   0  0
   22.0310   -8.6370    0.0000 C   0  0
   22.0310   -7.8120    0.0000 C   0  0
   21.3170   -7.4000    0.0000 C   0  0
   21.3170   -6.5750    0.0000 C   0  0
   20.6020   -6.1620    0.0000 C   0  0
   19.8880   -6.5750    0.0000 O   0  0
   16.3160   -6.1620    0.0000 C   0  0
   15.6010   -6.5750    0.0000 C   0  0
   15.6010   -7.4000    0.0000 C   0  0
   14.8870   -7.8120    0.0000 C   0  0
   14.1720   -7.4000    0.0000 C   0  0
   13.4580   -7.8120    0.0000 C   0  0
   12.7430   -7.4000    0.0000 C   0  0
   12.7430   -6.5750    0.0000 C   0  0
   12.0290   -6.1620    0.0000 C   0  0
   12.0290   -5.3370    0.0000 C   0  0
   12.7430   -4.9250    0.0000 C   0  0
   12.7430   -4.1000    0.0000 C   0  0
   13.4580   -3.6870    0.0000 C   0  0
   14.1720   -4.1000    0.0000 C   0  0
   14.8870   -3.6870    0.0000 C   0  0
   15.6010   -4.1000    0.0000 C   0  0
   16.3160   -3.6870    0.0000 C   0  0
   17.0300   -4.1000    0.0000 C   0  0
   17.7440   -3.6870    0.0000 C   0  0
   18.4590   -4.1000    0.0000 C   0  0
   18.4590   -4.9250    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08444

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15120

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.2090   -7.3030    0.0000 C   0  0
   19.4950   -7.7160    0.0000 C   0  0  1  0  0  0
   18.7800   -7.3030    0.0000 C   0  0
   20.9240   -7.7160    0.0000 O   0  0
   18.0660   -7.7160    0.0000 O   0  0
   19.4950   -8.5400    0.0000 O   0  0
   21.6380   -7.3030    0.0000 P   0  0
   22.0510   -8.0180    0.0000 O   0  0
   21.2260   -6.5890    0.0000 O   0  5
   22.3530   -6.8900    0.0000 O   0  0
   23.0670   -7.3030    0.0000 C   0  0
   23.7820   -6.8900    0.0000 C   0  0
   24.4960   -7.3030    0.0000 N   0  3
   24.9090   -6.5890    0.0000 C   0  0
   25.2110   -7.7160    0.0000 C   0  0
   24.0840   -8.0180    0.0000 C   0  0
   14.4940   -8.9530    0.0000 C   0  0
   15.2080   -8.5400    0.0000 C   0  0
   15.9220   -8.9530    0.0000 C   0  0
   15.9220   -9.7780    0.0000 C   0  0
   16.6370  -10.1900    0.0000 C   0  0
   16.6370  -11.0160    0.0000 C   0  0
   15.9220  -11.4280    0.0000 C   0  0
   15.2080  -11.0160    0.0000 C   0  0
   14.4940  -11.4280    0.0000 C   0  0
   13.7790  -11.0160    0.0000 C   0  0
   13.7790  -10.1900    0.0000 C   0  0
   13.0650   -9.7780    0.0000 C   0  0
   13.0650   -8.9530    0.0000 C   0  0
   13.7790   -8.5400    0.0000 C   0  0
   13.7790   -7.7160    0.0000 C   0  0
   14.4940   -7.3030    0.0000 C   0  0
   15.2080   -7.7160    0.0000 C   0  0
   15.9220   -7.3030    0.0000 C   0  0
   16.6370   -7.7160    0.0000 C   0  0
   17.3510   -7.3030    0.0000 C   0  0
   17.3510   -6.4780    0.0000 O   0  0
   19.4950  -11.0160    0.0000 C   0  0
   19.4950  -10.1900    0.0000 C   0  0
   20.2090   -9.7780    0.0000 C   0  0
   20.9240  -10.1900    0.0000 C   0  0
   20.9240  -11.0160    0.0000 C   0  0
   21.6380  -11.4280    0.0000 C   0  0
   21.6380  -12.2530    0.0000 C   0  0
   20.9240  -12.6660    0.0000 C   0  0
   20.9240  -13.4900    0.0000 C   0  0
   20.2090  -13.9030    0.0000 C   0  0
   19.4950  -13.4900    0.0000 C   0  0
   18.7800  -13.9030    0.0000 C   0  0
   18.0660  -13.4900    0.0000 C   0  0
   18.0660  -12.6660    0.0000 C   0  0
   17.3510  -12.2530    0.0000 C   0  0
   17.3510  -11.4280    0.0000 C   0  0
   18.0660  -11.0160    0.0000 C   0  0
   18.0660  -10.1900    0.0000 C   0  0
   18.7800   -9.7780    0.0000 C   0  0
   18.7800   -8.9530    0.0000 C   0  0
   18.0660   -8.5400    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08445

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15121

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.5750   -3.4050    0.0000 C   0  0
   19.8600   -3.8170    0.0000 C   0  0  1  0  0  0
   19.8600   -4.6420    0.0000 C   0  0
   21.2890   -3.8170    0.0000 O   0  0
   20.5750   -5.0550    0.0000 O   0  0
   19.1460   -3.4050    0.0000 O   0  0
   22.0040   -3.4050    0.0000 P   0  0
   22.4160   -4.1190    0.0000 O   0  0
   21.5910   -2.6900    0.0000 O   0  5
   22.7180   -2.9920    0.0000 O   0  0
   23.4320   -3.4050    0.0000 C   0  0
   24.1470   -2.9920    0.0000 C   0  0
   24.8620   -3.4050    0.0000 N   0  3
   25.2740   -2.6900    0.0000 C   0  0
   25.5760   -3.8170    0.0000 C   0  0
   24.4490   -4.1190    0.0000 C   0  0
   23.4320   -7.5300    0.0000 C   0  0
   22.7180   -7.1170    0.0000 C   0  0
   22.7180   -6.2920    0.0000 C   0  0
   23.4320   -5.8800    0.0000 C   0  0
   23.4320   -5.0550    0.0000 C   0  0
   24.1470   -4.6420    0.0000 C   0  0
   24.8620   -5.0550    0.0000 C   0  0
   24.8620   -5.8800    0.0000 C   0  0
   25.5760   -6.2920    0.0000 C   0  0
   25.5760   -7.1170    0.0000 C   0  0
   24.8620   -7.5300    0.0000 C   0  0
   24.8620   -8.3550    0.0000 C   0  0
   24.1470   -8.7670    0.0000 C   0  0
   23.4320   -8.3550    0.0000 C   0  0
   22.7180   -8.7670    0.0000 C   0  0
   22.0040   -8.3550    0.0000 C   0  0
   22.0040   -7.5300    0.0000 C   0  0
   21.2890   -7.1170    0.0000 C   0  0
   21.2890   -6.2920    0.0000 C   0  0
   20.5750   -5.8800    0.0000 C   0  0
   19.8600   -6.2920    0.0000 O   0  0
    3.4270   -3.4050    0.0000 C   0  0
    4.1420   -3.8170    0.0000 C   0  0
    4.8560   -3.4050    0.0000 C   0  0
    5.5710   -3.8170    0.0000 C   0  0
    6.2850   -3.4050    0.0000 C   0  0
    7.0000   -3.8170    0.0000 C   0  0
    7.7140   -3.4050    0.0000 C   0  0
    8.4290   -3.8170    0.0000 C   0  0
    9.1430   -3.4050    0.0000 C   0  0
    9.8580   -3.8170    0.0000 C   0  0
   10.5720   -3.4050    0.0000 C   0  0
   11.2860   -3.8170    0.0000 C   0  0
   12.0010   -3.4050    0.0000 C   0  0
   12.7160   -3.8170    0.0000 C   0  0
   13.4300   -3.4050    0.0000 C   0  0
   14.1440   -3.8170    0.0000 C   0  0
   14.8590   -3.4050    0.0000 C   0  0
   15.5730   -3.8170    0.0000 C   0  0
   16.2880   -3.4050    0.0000 C   0  0
   17.0020   -3.8170    0.0000 C   0  0
   17.7170   -3.4050    0.0000 C   0  0
   18.4310   -3.8170    0.0000 C   0  0
   18.4310   -4.6420    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:0)

> <Source_Id>
HMDB08446

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15122

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.6130  -12.5320    0.0000 C   0  0
   22.8980  -12.1190    0.0000 C   0  0  1  0  0  0
   22.8980  -11.2940    0.0000 C   0  0
   24.3270  -12.1190    0.0000 O   0  0
   22.1840  -10.8820    0.0000 O   0  0
   22.1840  -12.5320    0.0000 O   0  0
   25.0420  -12.5320    0.0000 P   0  0
   25.4540  -11.8170    0.0000 O   0  0
   24.6290  -13.2460    0.0000 O   0  5
   25.7560  -12.9440    0.0000 O   0  0
   26.4710  -12.5320    0.0000 C   0  0
   27.1850  -12.9440    0.0000 C   0  0
   27.9000  -12.5320    0.0000 N   0  3
   28.3120  -13.2460    0.0000 C   0  0
   28.6140  -12.1190    0.0000 C   0  0
   27.4870  -11.8170    0.0000 C   0  0
   19.3260   -8.4070    0.0000 C   0  0
   20.0400   -8.8190    0.0000 C   0  0
   20.0400   -9.6440    0.0000 C   0  0
   19.3260  -10.0570    0.0000 C   0  0
   19.3260  -10.8820    0.0000 C   0  0
   18.6120  -11.2940    0.0000 C   0  0
   17.8970  -10.8820    0.0000 C   0  0
   17.8970  -10.0570    0.0000 C   0  0
   17.1830   -9.6440    0.0000 C   0  0
   17.1830   -8.8190    0.0000 C   0  0
   17.8970   -8.4070    0.0000 C   0  0
   17.8970   -7.5820    0.0000 C   0  0
   18.6120   -7.1690    0.0000 C   0  0
   19.3260   -7.5820    0.0000 C   0  0
   20.0400   -7.1690    0.0000 C   0  0
   20.7550   -7.5820    0.0000 C   0  0
   20.7550   -8.4070    0.0000 C   0  0
   21.4690   -8.8190    0.0000 C   0  0
   21.4690   -9.6440    0.0000 C   0  0
   22.1840  -10.0570    0.0000 C   0  0
   22.8980   -9.6440    0.0000 O   0  0
   15.0390  -17.4820    0.0000 C   0  0
   14.3250  -17.0690    0.0000 C   0  0
   14.3250  -16.2440    0.0000 C   0  0
   13.6100  -15.8320    0.0000 C   0  0
   13.6100  -15.0070    0.0000 C   0  0
   12.8960  -14.5940    0.0000 C   0  0
   12.8960  -13.7690    0.0000 C   0  0
   12.1810  -13.3570    0.0000 C   0  0
   12.1810  -12.5320    0.0000 C   0  0
   12.8960  -12.1190    0.0000 C   0  0
   13.6100  -12.5320    0.0000 C   0  0
   14.3250  -12.1190    0.0000 C   0  0
   15.0390  -12.5320    0.0000 C   0  0
   15.7540  -12.1190    0.0000 C   0  0
   16.4680  -12.5320    0.0000 C   0  0
   17.1830  -12.1190    0.0000 C   0  0
   17.8970  -12.5320    0.0000 C   0  0
   18.6120  -12.1190    0.0000 C   0  0
   19.3260  -12.5320    0.0000 C   0  0
   20.0400  -12.1190    0.0000 C   0  0
   20.7550  -12.5320    0.0000 C   0  0
   21.4690  -12.1190    0.0000 C   0  0
   21.4690  -11.2940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:1(13Z))

> <Source_Id>
HMDB08447

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15123

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   22.5570  -10.9950    0.0000 C   0  0
   21.8420  -10.5820    0.0000 C   0  0  1  0  0  0
   21.8420   -9.7570    0.0000 C   0  0
   23.2710  -10.5820    0.0000 O   0  0
   21.1280   -9.3450    0.0000 O   0  0
   21.1280  -10.9950    0.0000 O   0  0
   23.9860  -10.9950    0.0000 P   0  0
   24.3980  -10.2800    0.0000 O   0  0
   23.5730  -11.7090    0.0000 O   0  5
   24.7000  -11.4070    0.0000 O   0  0
   25.4150  -10.9950    0.0000 C   0  0
   26.1290  -11.4070    0.0000 C   0  0
   26.8440  -10.9950    0.0000 N   0  3
   27.2560  -11.7090    0.0000 C   0  0
   27.5580  -10.5820    0.0000 C   0  0
   26.4310  -10.2800    0.0000 C   0  0
   18.2700   -6.8700    0.0000 C   0  0
   18.9840   -7.2820    0.0000 C   0  0
   18.9840   -8.1070    0.0000 C   0  0
   18.2700   -8.5200    0.0000 C   0  0
   18.2700   -9.3450    0.0000 C   0  0
   17.5560   -9.7570    0.0000 C   0  0
   16.8410   -9.3450    0.0000 C   0  0
   16.8410   -8.5200    0.0000 C   0  0
   16.1270   -8.1070    0.0000 C   0  0
   16.1270   -7.2820    0.0000 C   0  0
   16.8410   -6.8700    0.0000 C   0  0
   16.8410   -6.0450    0.0000 C   0  0
   17.5560   -5.6320    0.0000 C   0  0
   18.2700   -6.0450    0.0000 C   0  0
   18.9840   -5.6320    0.0000 C   0  0
   19.6990   -6.0450    0.0000 C   0  0
   19.6990   -6.8700    0.0000 C   0  0
   20.4130   -7.2820    0.0000 C   0  0
   20.4130   -8.1070    0.0000 C   0  0
   21.1280   -8.5200    0.0000 C   0  0
   21.8420   -8.1070    0.0000 O   0  0
   13.9830  -13.4700    0.0000 C   0  0
   13.2690  -13.0570    0.0000 C   0  0
   12.5540  -13.4700    0.0000 C   0  0
   11.8400  -13.0570    0.0000 C   0  0
   11.1250  -13.4700    0.0000 C   0  0
   10.4110  -13.0570    0.0000 C   0  0
   10.4110  -12.2320    0.0000 C   0  0
   11.1250  -11.8200    0.0000 C   0  0
   11.1250  -10.9950    0.0000 C   0  0
   11.8400  -10.5820    0.0000 C   0  0
   12.5540  -10.9950    0.0000 C   0  0
   13.2690  -10.5820    0.0000 C   0  0
   13.9830  -10.9950    0.0000 C   0  0
   14.6980  -10.5820    0.0000 C   0  0
   15.4120  -10.9950    0.0000 C   0  0
   16.1270  -10.5820    0.0000 C   0  0
   16.8410  -10.9950    0.0000 C   0  0
   17.5560  -10.5820    0.0000 C   0  0
   18.2700  -10.9950    0.0000 C   0  0
   18.9840  -10.5820    0.0000 C   0  0
   19.6990  -10.9950    0.0000 C   0  0
   20.4130  -10.5820    0.0000 C   0  0
   20.4130   -9.7570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08448

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15124

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.0380   -9.5250    0.0000 C   0  0
   20.3240   -9.1120    0.0000 C   0  0  1  0  0  0
   20.3240   -8.2880    0.0000 C   0  0
   21.7530   -9.1120    0.0000 O   0  0
   19.6090   -7.8750    0.0000 O   0  0
   19.6090   -9.5250    0.0000 O   0  0
   22.4670   -9.5250    0.0000 P   0  0
   22.8800   -8.8100    0.0000 O   0  0
   22.0550  -10.2400    0.0000 O   0  5
   23.1820   -9.9380    0.0000 O   0  0
   23.8960   -9.5250    0.0000 C   0  0
   24.6100   -9.9380    0.0000 C   0  0
   25.3250   -9.5250    0.0000 N   0  3
   25.7380  -10.2400    0.0000 C   0  0
   26.0400   -9.1120    0.0000 C   0  0
   24.9120   -8.8100    0.0000 C   0  0
   16.7510   -5.4000    0.0000 C   0  0
   17.4660   -5.8120    0.0000 C   0  0
   17.4660   -6.6380    0.0000 C   0  0
   16.7510   -7.0500    0.0000 C   0  0
   16.7510   -7.8750    0.0000 C   0  0
   16.0370   -8.2880    0.0000 C   0  0
   15.3220   -7.8750    0.0000 C   0  0
   15.3220   -7.0500    0.0000 C   0  0
   14.6080   -6.6380    0.0000 C   0  0
   14.6080   -5.8120    0.0000 C   0  0
   15.3220   -5.4000    0.0000 C   0  0
   15.3220   -4.5750    0.0000 C   0  0
   16.0370   -4.1620    0.0000 C   0  0
   16.7510   -4.5750    0.0000 C   0  0
   17.4660   -4.1620    0.0000 C   0  0
   18.1800   -4.5750    0.0000 C   0  0
   18.1800   -5.4000    0.0000 C   0  0
   18.8950   -5.8120    0.0000 C   0  0
   18.8950   -6.6380    0.0000 C   0  0
   19.6090   -7.0500    0.0000 C   0  0
   20.3240   -6.6380    0.0000 O   0  0
   14.6080  -10.7620    0.0000 C   0  0
   15.3220  -10.3500    0.0000 C   0  0
   16.0370  -10.7620    0.0000 C   0  0
   16.0370  -11.5880    0.0000 C   0  0
   16.7510  -12.0000    0.0000 C   0  0
   16.7510  -12.8250    0.0000 C   0  0
   16.0370  -13.2380    0.0000 C   0  0
   15.3220  -12.8250    0.0000 C   0  0
   14.6080  -13.2380    0.0000 C   0  0
   13.8930  -12.8250    0.0000 C   0  0
   13.8930  -12.0000    0.0000 C   0  0
   13.1790  -11.5880    0.0000 C   0  0
   13.1790  -10.7620    0.0000 C   0  0
   13.8930  -10.3500    0.0000 C   0  0
   13.8930   -9.5250    0.0000 C   0  0
   14.6080   -9.1120    0.0000 C   0  0
   15.3220   -9.5250    0.0000 C   0  0
   16.0370   -9.1120    0.0000 C   0  0
   16.7510   -9.5250    0.0000 C   0  0
   17.4660   -9.1120    0.0000 C   0  0
   18.1800   -9.5250    0.0000 C   0  0
   18.8950   -9.1120    0.0000 C   0  0
   18.8950   -8.2880    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08449

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15125

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.6420   -8.3130    0.0000 C   0  0
   17.9280   -8.7260    0.0000 C   0  0  1  0  0  0
   17.2130   -8.3130    0.0000 C   0  0
   19.3570   -8.7260    0.0000 O   0  0
   16.4990   -8.7260    0.0000 O   0  0
   17.9280   -9.5510    0.0000 O   0  0
   20.0710   -8.3130    0.0000 P   0  0
   20.4840   -9.0280    0.0000 O   0  0
   19.6590   -7.5990    0.0000 O   0  5
   20.7860   -7.9010    0.0000 O   0  0
   21.5000   -8.3130    0.0000 C   0  0
   22.2150   -7.9010    0.0000 C   0  0
   22.9290   -8.3130    0.0000 N   0  3
   23.3420   -7.5990    0.0000 C   0  0
   23.6440   -8.7260    0.0000 C   0  0
   22.5160   -9.0280    0.0000 C   0  0
   12.9260   -9.9630    0.0000 C   0  0
   13.6410   -9.5510    0.0000 C   0  0
   14.3550   -9.9630    0.0000 C   0  0
   14.3550  -10.7880    0.0000 C   0  0
   15.0700  -11.2010    0.0000 C   0  0
   15.0700  -12.0260    0.0000 C   0  0
   14.3550  -12.4380    0.0000 C   0  0
   13.6410  -12.0260    0.0000 C   0  0
   12.9260  -12.4380    0.0000 C   0  0
   12.2120  -12.0260    0.0000 C   0  0
   12.2120  -11.2010    0.0000 C   0  0
   11.4980  -10.7880    0.0000 C   0  0
   11.4980   -9.9630    0.0000 C   0  0
   12.2120   -9.5510    0.0000 C   0  0
   12.2120   -8.7260    0.0000 C   0  0
   12.9260   -8.3130    0.0000 C   0  0
   13.6410   -8.7260    0.0000 C   0  0
   14.3550   -8.3130    0.0000 C   0  0
   15.0700   -8.7260    0.0000 C   0  0
   15.7840   -8.3130    0.0000 C   0  0
   15.7840   -7.4880    0.0000 O   0  0
   22.2150  -14.5010    0.0000 C   0  0
   21.5000  -14.9130    0.0000 C   0  0
   21.5000  -15.7380    0.0000 C   0  0
   20.7860  -16.1510    0.0000 C   0  0
   20.7860  -16.9760    0.0000 C   0  0
   20.0710  -17.3880    0.0000 C   0  0
   19.3570  -16.9760    0.0000 C   0  0
   19.3570  -16.1510    0.0000 C   0  0
   18.6420  -15.7380    0.0000 C   0  0
   18.6420  -14.9130    0.0000 C   0  0
   19.3570  -14.5010    0.0000 C   0  0
   19.3570  -13.6760    0.0000 C   0  0
   20.0710  -13.2630    0.0000 C   0  0
   20.7860  -13.6760    0.0000 C   0  0
   21.5000  -13.2630    0.0000 C   0  0
   21.5000  -12.4380    0.0000 C   0  0
   20.7860  -12.0260    0.0000 C   0  0
   20.0710  -12.4380    0.0000 C   0  0
   19.3570  -12.0260    0.0000 C   0  0
   19.3570  -11.2010    0.0000 C   0  0
   18.6420  -10.7880    0.0000 C   0  0
   18.6420   -9.9630    0.0000 C   0  0
   19.3570   -9.5510    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08450

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15126

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.1680  -10.1600    0.0000 C   0  0
   22.4530   -9.7470    0.0000 C   0  0  1  0  0  0
   22.4530   -8.9220    0.0000 C   0  0
   23.8820   -9.7470    0.0000 O   0  0
   21.7390   -8.5100    0.0000 O   0  0
   21.7390  -10.1600    0.0000 O   0  0
   24.5960  -10.1600    0.0000 P   0  0
   25.0090   -9.4450    0.0000 O   0  0
   24.1840  -10.8740    0.0000 O   0  5
   25.3110  -10.5720    0.0000 O   0  0
   26.0250  -10.1600    0.0000 C   0  0
   26.7400  -10.5720    0.0000 C   0  0
   27.4540  -10.1600    0.0000 N   0  3
   27.8670  -10.8740    0.0000 C   0  0
   28.1690   -9.7470    0.0000 C   0  0
   27.0420   -9.4450    0.0000 C   0  0
   18.8810   -6.0340    0.0000 C   0  0
   19.5950   -6.4470    0.0000 C   0  0
   19.5950   -7.2720    0.0000 C   0  0
   18.8810   -7.6840    0.0000 C   0  0
   18.8810   -8.5100    0.0000 C   0  0
   18.1660   -8.9220    0.0000 C   0  0
   17.4520   -8.5100    0.0000 C   0  0
   17.4520   -7.6840    0.0000 C   0  0
   16.7370   -7.2720    0.0000 C   0  0
   16.7370   -6.4470    0.0000 C   0  0
   17.4520   -6.0340    0.0000 C   0  0
   17.4520   -5.2100    0.0000 C   0  0
   18.1660   -4.7970    0.0000 C   0  0
   18.8810   -5.2100    0.0000 C   0  0
   19.5950   -4.7970    0.0000 C   0  0
   20.3100   -5.2100    0.0000 C   0  0
   20.3100   -6.0340    0.0000 C   0  0
   21.0240   -6.4470    0.0000 C   0  0
   21.0240   -7.2720    0.0000 C   0  0
   21.7390   -7.6840    0.0000 C   0  0
   22.4530   -7.2720    0.0000 O   0  0
   18.1660  -11.3970    0.0000 C   0  0
   18.8810  -10.9840    0.0000 C   0  0
   19.5950  -11.3970    0.0000 C   0  0
   19.5950  -12.2220    0.0000 C   0  0
   18.8810  -12.6340    0.0000 C   0  0
   18.8810  -13.4600    0.0000 C   0  0
   18.1660  -13.8720    0.0000 C   0  0
   17.4520  -13.4600    0.0000 C   0  0
   16.7370  -13.8720    0.0000 C   0  0
   16.0230  -13.4600    0.0000 C   0  0
   16.0230  -12.6340    0.0000 C   0  0
   15.3080  -12.2220    0.0000 C   0  0
   15.3080  -11.3970    0.0000 C   0  0
   16.0230  -10.9840    0.0000 C   0  0
   16.0230  -10.1600    0.0000 C   0  0
   16.7370   -9.7470    0.0000 C   0  0
   17.4520  -10.1600    0.0000 C   0  0
   18.1660   -9.7470    0.0000 C   0  0
   18.8810  -10.1600    0.0000 C   0  0
   19.5950   -9.7470    0.0000 C   0  0
   20.3100  -10.1600    0.0000 C   0  0
   21.0240   -9.7470    0.0000 C   0  0
   21.0240   -8.9220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08451

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15127

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.8070   -6.3250    0.0000 C   0  0
   18.0930   -6.7380    0.0000 C   0  0  1  0  0  0
   17.3780   -6.3250    0.0000 C   0  0
   19.5220   -6.7380    0.0000 O   0  0
   16.6640   -6.7380    0.0000 O   0  0
   18.0930   -7.5630    0.0000 O   0  0
   20.2360   -6.3250    0.0000 P   0  0
   20.6480   -7.0400    0.0000 O   0  0
   19.8240   -5.6110    0.0000 O   0  5
   20.9500   -5.9130    0.0000 O   0  0
   21.6650   -6.3250    0.0000 C   0  0
   22.3790   -5.9130    0.0000 C   0  0
   23.0940   -6.3250    0.0000 N   0  3
   23.5060   -5.6110    0.0000 C   0  0
   23.8080   -6.7380    0.0000 C   0  0
   22.6810   -7.0400    0.0000 C   0  0
   13.0910   -7.9750    0.0000 C   0  0
   13.8060   -7.5630    0.0000 C   0  0
   14.5200   -7.9750    0.0000 C   0  0
   14.5200   -8.8000    0.0000 C   0  0
   15.2350   -9.2130    0.0000 C   0  0
   15.2350  -10.0380    0.0000 C   0  0
   14.5200  -10.4500    0.0000 C   0  0
   13.8060  -10.0380    0.0000 C   0  0
   13.0910  -10.4500    0.0000 C   0  0
   12.3770  -10.0380    0.0000 C   0  0
   12.3770   -9.2130    0.0000 C   0  0
   11.6620   -8.8000    0.0000 C   0  0
   11.6620   -7.9750    0.0000 C   0  0
   12.3770   -7.5630    0.0000 C   0  0
   12.3770   -6.7380    0.0000 C   0  0
   13.0910   -6.3250    0.0000 C   0  0
   13.8060   -6.7380    0.0000 C   0  0
   14.5200   -6.3250    0.0000 C   0  0
   15.2350   -6.7380    0.0000 C   0  0
   15.9490   -6.3250    0.0000 C   0  0
   15.9490   -5.5000    0.0000 O   0  0
   23.0940  -13.7500    0.0000 C   0  0
   22.3790  -14.1630    0.0000 C   0  0
   22.3790  -14.9880    0.0000 C   0  0
   21.6650  -15.4000    0.0000 C   0  0
   20.9500  -14.9880    0.0000 C   0  0
   20.2360  -15.4000    0.0000 C   0  0
   19.5220  -14.9880    0.0000 C   0  0
   19.5220  -14.1630    0.0000 C   0  0
   18.8070  -13.7500    0.0000 C   0  0
   18.8070  -12.9250    0.0000 C   0  0
   19.5220  -12.5130    0.0000 C   0  0
   19.5220  -11.6880    0.0000 C   0  0
   20.2360  -11.2750    0.0000 C   0  0
   20.9500  -11.6880    0.0000 C   0  0
   21.6650  -11.2750    0.0000 C   0  0
   21.6650  -10.4500    0.0000 C   0  0
   20.9500  -10.0380    0.0000 C   0  0
   20.2360  -10.4500    0.0000 C   0  0
   19.5220  -10.0380    0.0000 C   0  0
   19.5220   -9.2130    0.0000 C   0  0
   18.8070   -8.8000    0.0000 C   0  0
   18.8070   -7.9750    0.0000 C   0  0
   19.5220   -7.5630    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08452

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15128

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   19.7380    0.4200    0.0000 C   0  0
   19.0240    0.0070    0.0000 C   0  0
   19.0240   -0.8180    0.0000 C   0  0
   20.4530    0.0070    0.0000 O   0  0
   19.7380   -1.2300    0.0000 O   0  0
   18.3090    0.4200    0.0000 O   0  0
   21.1670    0.4200    0.0000 P   0  0
   21.5800   -0.2950    0.0000 O   0  0
   20.7550    1.1340    0.0000 O   0  5
   21.8820    0.8320    0.0000 O   0  0
   22.5960    0.4200    0.0000 C   0  0
   23.3110    0.8320    0.0000 C   0  0
   24.0250    0.4200    0.0000 N   0  3
   24.4380    1.1340    0.0000 C   0  0
   24.7400    0.0070    0.0000 C   0  0
   23.6130   -0.2950    0.0000 C   0  0
   22.5960   -3.7050    0.0000 C   0  0
   21.8820   -3.2930    0.0000 C   0  0
   21.8820   -2.4680    0.0000 C   0  0
   22.5960   -2.0550    0.0000 C   0  0
   22.5960   -1.2300    0.0000 C   0  0
   23.3110   -0.8180    0.0000 C   0  0
   24.0250   -1.2300    0.0000 C   0  0
   24.0250   -2.0550    0.0000 C   0  0
   24.7400   -2.4680    0.0000 C   0  0
   24.7400   -3.2930    0.0000 C   0  0
   24.0250   -3.7050    0.0000 C   0  0
   24.0250   -4.5300    0.0000 C   0  0
   23.3110   -4.9430    0.0000 C   0  0
   22.5960   -4.5300    0.0000 C   0  0
   21.8820   -4.9430    0.0000 C   0  0
   21.1670   -4.5300    0.0000 C   0  0
   21.1670   -3.7050    0.0000 C   0  0
   20.4530   -3.2930    0.0000 C   0  0
   20.4530   -2.4680    0.0000 C   0  0
   19.7380   -2.0550    0.0000 C   0  0
   19.0240   -2.4680    0.0000 O   0  0
    1.1620    0.4200    0.0000 C   0  0
    1.8770    0.0070    0.0000 C   0  0
    2.5910    0.4200    0.0000 C   0  0
    3.3060    0.0070    0.0000 C   0  0
    4.0200    0.4200    0.0000 C   0  0
    4.7340    0.0070    0.0000 C   0  0
    5.4490    0.4200    0.0000 C   0  0
    6.1630    0.0070    0.0000 C   0  0
    6.8780    0.4200    0.0000 C   0  0
    7.5920    0.0070    0.0000 C   0  0
    8.3070    0.4200    0.0000 C   0  0
    9.0210    0.0070    0.0000 C   0  0
    9.7360    0.4200    0.0000 C   0  0
   10.4500    0.0070    0.0000 C   0  0
   11.1650    0.4200    0.0000 C   0  0
   11.8790    0.0070    0.0000 C   0  0
   12.5940    0.4200    0.0000 C   0  0
   13.3080    0.0070    0.0000 C   0  0
   14.0230    0.4200    0.0000 C   0  0
   14.7370    0.0070    0.0000 C   0  0
   15.4520    0.4200    0.0000 C   0  0
   16.1660    0.0070    0.0000 C   0  0
   16.8800    0.4200    0.0000 C   0  0
   17.5950    0.0070    0.0000 C   0  0
   17.5950   -0.8180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/24:0)

> <Source_Id>
HMDB08453

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15129

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   23.7610  -11.8890    0.0000 C   0  0
   23.0470  -11.4770    0.0000 C   0  0  1  0  0  0
   23.0470  -10.6520    0.0000 C   0  0
   24.4760  -11.4770    0.0000 O   0  0
   22.3320  -10.2390    0.0000 O   0  0
   22.3320  -11.8890    0.0000 O   0  0
   25.1900  -11.8890    0.0000 P   0  0
   25.6020  -11.1750    0.0000 O   0  0
   24.7780  -12.6040    0.0000 O   0  5
   25.9040  -12.3020    0.0000 O   0  0
   26.6190  -11.8890    0.0000 C   0  0
   27.3330  -12.3020    0.0000 C   0  0
   28.0480  -11.8890    0.0000 N   0  3
   28.4600  -12.6040    0.0000 C   0  0
   28.7620  -11.4770    0.0000 C   0  0
   27.6350  -11.1750    0.0000 C   0  0
   19.4740   -7.7640    0.0000 C   0  0
   20.1890   -8.1770    0.0000 C   0  0
   20.1890   -9.0020    0.0000 C   0  0
   19.4740   -9.4140    0.0000 C   0  0
   19.4740  -10.2390    0.0000 C   0  0
   18.7600  -10.6520    0.0000 C   0  0
   18.0450  -10.2390    0.0000 C   0  0
   18.0450   -9.4140    0.0000 C   0  0
   17.3310   -9.0020    0.0000 C   0  0
   17.3310   -8.1770    0.0000 C   0  0
   18.0450   -7.7640    0.0000 C   0  0
   18.0450   -6.9390    0.0000 C   0  0
   18.7600   -6.5270    0.0000 C   0  0
   19.4740   -6.9390    0.0000 C   0  0
   20.1890   -6.5270    0.0000 C   0  0
   20.9030   -6.9390    0.0000 C   0  0
   20.9030   -7.7640    0.0000 C   0  0
   21.6180   -8.1770    0.0000 C   0  0
   21.6180   -9.0020    0.0000 C   0  0
   22.3320   -9.4140    0.0000 C   0  0
   23.0470   -9.0020    0.0000 O   0  0
   13.7580  -16.8390    0.0000 C   0  0
   13.0440  -16.4270    0.0000 C   0  0
   13.0440  -15.6020    0.0000 C   0  0
   12.3300  -15.1890    0.0000 C   0  0
   12.3300  -14.3640    0.0000 C   0  0
   11.6150  -13.9520    0.0000 C   0  0
   11.6150  -13.1270    0.0000 C   0  0
   10.9010  -12.7140    0.0000 C   0  0
   10.9010  -11.8890    0.0000 C   0  0
   11.6150  -11.4770    0.0000 C   0  0
   12.3300  -11.8890    0.0000 C   0  0
   13.0440  -11.4770    0.0000 C   0  0
   13.7580  -11.8890    0.0000 C   0  0
   14.4730  -11.4770    0.0000 C   0  0
   15.1870  -11.8890    0.0000 C   0  0
   15.9020  -11.4770    0.0000 C   0  0
   16.6160  -11.8890    0.0000 C   0  0
   17.3310  -11.4770    0.0000 C   0  0
   18.0450  -11.8890    0.0000 C   0  0
   18.7600  -11.4770    0.0000 C   0  0
   19.4740  -11.8890    0.0000 C   0  0
   20.1890  -11.4770    0.0000 C   0  0
   20.9030  -11.8890    0.0000 C   0  0
   21.6180  -11.4770    0.0000 C   0  0
   21.6180  -10.6520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/24:1(15Z))

> <Source_Id>
HMDB08454

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15130

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.7550   -6.6800    0.0000 C   0  0
   19.0410   -7.0920    0.0000 C   0  0
   18.3260   -6.6800    0.0000 C   0  0
   20.4700   -7.0920    0.0000 O   0  0
   17.6120   -7.0920    0.0000 O   0  0
   19.0410   -7.9170    0.0000 O   0  0
   21.1840   -6.6800    0.0000 P   0  0
   21.5970   -7.3940    0.0000 O   0  0
   20.7720   -5.9650    0.0000 O   0  5
   21.8990   -6.2670    0.0000 O   0  0
   22.6130   -6.6800    0.0000 C   0  0
   23.3280   -6.2670    0.0000 C   0  0
   24.0420   -6.6800    0.0000 N   0  3
   24.4550   -5.9650    0.0000 C   0  0
   24.7570   -7.0920    0.0000 C   0  0
   23.6300   -7.3940    0.0000 C   0  0
   14.0400   -8.3300    0.0000 C   0  0
   14.7540   -7.9170    0.0000 C   0  0
   15.4690   -8.3300    0.0000 C   0  0
   15.4690   -9.1550    0.0000 C   0  0
   16.1830   -9.5670    0.0000 C   0  0
   16.1830  -10.3920    0.0000 C   0  0
   15.4690  -10.8050    0.0000 C   0  0
   14.7540  -10.3920    0.0000 C   0  0
   14.0400  -10.8050    0.0000 C   0  0
   13.3250  -10.3920    0.0000 C   0  0
   13.3250   -9.5670    0.0000 C   0  0
   12.6110   -9.1550    0.0000 C   0  0
   12.6110   -8.3300    0.0000 C   0  0
   13.3250   -7.9170    0.0000 C   0  0
   13.3250   -7.0920    0.0000 C   0  0
   14.0400   -6.6800    0.0000 C   0  0
   14.7540   -7.0920    0.0000 C   0  0
   15.4690   -6.6800    0.0000 C   0  0
   16.1830   -7.0920    0.0000 C   0  0
   16.8980   -6.6800    0.0000 C   0  0
   16.8980   -5.8550    0.0000 O   0  0
   18.3260   -8.3300    0.0000 C   0  0
   18.3260   -9.1550    0.0000 C   0  0
   19.0410   -9.5670    0.0000 C   0  0
   19.0410  -10.3920    0.0000 C   0  0
   19.7550  -10.8050    0.0000 C   0  0
   19.7550  -11.6300    0.0000 C   0  0
   20.4700  -12.0420    0.0000 C   0  0
   20.4700  -12.8670    0.0000 C   0  0
   21.1840  -13.2800    0.0000 C   0  0
   21.1840  -14.1050    0.0000 C   0  0
   21.8990  -14.5170    0.0000 C   0  0
   21.8990  -15.3420    0.0000 C   0  0
   22.6130  -15.7550    0.0000 C   0  0
   22.6130  -16.5800    0.0000 C   0  0
   23.3280  -16.9920    0.0000 C   0  0
   23.3280  -17.8170    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/dm16:0)

> <Source_Id>
HMDB08455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15131

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.7300  -14.0570    0.0000 C   0  0
   20.4440  -13.6440    0.0000 C   0  0
   21.1590  -14.0570    0.0000 C   0  0
   19.0150  -13.6440    0.0000 O   0  0
   21.8730  -13.6440    0.0000 O   0  0
   20.4440  -12.8190    0.0000 O   0  0
   18.3010  -14.0570    0.0000 P   0  0
   17.8880  -13.3420    0.0000 O   0  0
   18.7130  -14.7710    0.0000 O   0  5
   17.5860  -14.4690    0.0000 O   0  0
   16.8720  -14.0570    0.0000 C   0  0
   16.1570  -14.4690    0.0000 C   0  0
   15.4430  -14.0570    0.0000 N   0  3
   15.0300  -14.7710    0.0000 C   0  0
   14.7280  -13.6440    0.0000 C   0  0
   15.8560  -13.3420    0.0000 C   0  0
   30.4470  -13.6440    0.0000 C   0  0
   29.7320  -14.0570    0.0000 C   0  0
   29.7320  -14.8820    0.0000 C   0  0
   29.0180  -15.2940    0.0000 C   0  0
   29.0180  -16.1190    0.0000 C   0  0
   28.3040  -16.5320    0.0000 C   0  0
   27.5890  -16.1190    0.0000 C   0  0
   27.5890  -15.2940    0.0000 C   0  0
   26.8740  -14.8820    0.0000 C   0  0
   26.8740  -14.0570    0.0000 C   0  0
   27.5890  -13.6440    0.0000 C   0  0
   27.5890  -12.8190    0.0000 C   0  0
   26.8740  -12.4070    0.0000 C   0  0
   26.1600  -12.8190    0.0000 C   0  0
   26.1600  -13.6440    0.0000 C   0  0
   25.4460  -14.0570    0.0000 C   0  0
   24.7310  -13.6440    0.0000 C   0  0
   24.0170  -14.0570    0.0000 C   0  0
   23.3020  -13.6440    0.0000 C   0  0
   22.5880  -14.0570    0.0000 C   0  0
   22.5880  -14.8820    0.0000 O   0  0
   19.7300  -12.4070    0.0000 C   0  0
   19.7300  -11.5820    0.0000 C   0  0
   20.4440  -11.1690    0.0000 C   0  0
   21.1590  -11.5820    0.0000 C   0  0
   21.8730  -11.1690    0.0000 C   0  0
   22.5880  -11.5820    0.0000 C   0  0
   23.3020  -11.1690    0.0000 C   0  0
   24.0170  -11.5820    0.0000 C   0  0
   24.7310  -11.1690    0.0000 C   0  0
   25.4460  -11.5820    0.0000 C   0  0
   26.1600  -11.1690    0.0000 C   0  0
   26.8740  -11.5820    0.0000 C   0  0
   27.5890  -11.1690    0.0000 C   0  0
   28.3040  -11.5820    0.0000 C   0  0
   29.0180  -11.1690    0.0000 C   0  0
   29.7320  -11.5820    0.0000 C   0  0
   30.4470  -11.1690    0.0000 C   0  0
   31.1610  -11.5820    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/dm18:0)

> <Source_Id>
HMDB08456

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15132

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.2030   -7.6030    0.0000 C   0  0
   18.4890   -8.0150    0.0000 C   0  0
   17.7740   -7.6030    0.0000 C   0  0
   19.9180   -8.0150    0.0000 O   0  0
   17.0600   -8.0150    0.0000 O   0  0
   18.4890   -8.8400    0.0000 O   0  0
   20.6320   -7.6030    0.0000 P   0  0
   21.0450   -8.3170    0.0000 O   0  0
   20.2200   -6.8880    0.0000 O   0  5
   21.3470   -7.1900    0.0000 O   0  0
   22.0610   -7.6030    0.0000 C   0  0
   22.7760   -7.1900    0.0000 C   0  0
   23.4900   -7.6030    0.0000 N   0  3
   23.9030   -6.8880    0.0000 C   0  0
   24.2050   -8.0150    0.0000 C   0  0
   23.0780   -8.3170    0.0000 C   0  0
   13.4880   -9.2530    0.0000 C   0  0
   14.2020   -8.8400    0.0000 C   0  0
   14.9160   -9.2530    0.0000 C   0  0
   14.9160  -10.0780    0.0000 C   0  0
   15.6310  -10.4900    0.0000 C   0  0
   15.6310  -11.3150    0.0000 C   0  0
   14.9160  -11.7280    0.0000 C   0  0
   14.2020  -11.3150    0.0000 C   0  0
   13.4880  -11.7280    0.0000 C   0  0
   12.7730  -11.3150    0.0000 C   0  0
   12.7730  -10.4900    0.0000 C   0  0
   12.0590  -10.0780    0.0000 C   0  0
   12.0590   -9.2530    0.0000 C   0  0
   12.7730   -8.8400    0.0000 C   0  0
   12.7730   -8.0150    0.0000 C   0  0
   13.4880   -7.6030    0.0000 C   0  0
   14.2020   -8.0150    0.0000 C   0  0
   14.9160   -7.6030    0.0000 C   0  0
   15.6310   -8.0150    0.0000 C   0  0
   16.3450   -7.6030    0.0000 C   0  0
   16.3450   -6.7780    0.0000 O   0  0
   17.7740   -9.2530    0.0000 C   0  0
   17.7740  -10.0780    0.0000 C   0  0
   18.4890  -10.4900    0.0000 C   0  0
   19.2030  -10.0780    0.0000 C   0  0
   19.9180  -10.4900    0.0000 C   0  0
   20.6320  -10.0780    0.0000 C   0  0
   21.3470  -10.4900    0.0000 C   0  0
   22.0610  -10.0780    0.0000 C   0  0
   22.7760  -10.4900    0.0000 C   0  0
   23.4900  -10.0780    0.0000 C   0  0
   24.2050  -10.4900    0.0000 C   0  0
   24.2050  -11.3150    0.0000 C   0  0
   23.4900  -11.7280    0.0000 C   0  0
   22.7760  -11.3150    0.0000 C   0  0
   22.0610  -11.7280    0.0000 C   0  0
   21.3470  -11.3150    0.0000 C   0  0
   20.6320  -11.7280    0.0000 C   0  0
   19.9180  -11.3150    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/dm18:1(11Z))

> <Source_Id>
HMDB08457

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15133

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.4310   -8.2100    0.0000 C   0  0
   17.7160   -8.6230    0.0000 C   0  0
   17.0020   -8.2100    0.0000 C   0  0
   19.1450   -8.6230    0.0000 O   0  0
   16.2880   -8.6230    0.0000 O   0  0
   17.7160   -9.4480    0.0000 O   0  0
   19.8600   -8.2100    0.0000 P   0  0
   20.2720   -8.9250    0.0000 O   0  0
   19.4470   -7.4960    0.0000 O   0  5
   20.5740   -7.7980    0.0000 O   0  0
   21.2890   -8.2100    0.0000 C   0  0
   22.0030   -7.7980    0.0000 C   0  0
   22.7180   -8.2100    0.0000 N   0  3
   23.1300   -7.4960    0.0000 C   0  0
   23.4320   -8.6230    0.0000 C   0  0
   22.3050   -8.9250    0.0000 C   0  0
   12.7150   -9.8600    0.0000 C   0  0
   13.4300   -9.4480    0.0000 C   0  0
   14.1440   -9.8600    0.0000 C   0  0
   14.1440  -10.6850    0.0000 C   0  0
   14.8590  -11.0980    0.0000 C   0  0
   14.8590  -11.9230    0.0000 C   0  0
   14.1440  -12.3350    0.0000 C   0  0
   13.4300  -11.9230    0.0000 C   0  0
   12.7150  -12.3350    0.0000 C   0  0
   12.0010  -11.9230    0.0000 C   0  0
   12.0010  -11.0980    0.0000 C   0  0
   11.2860  -10.6850    0.0000 C   0  0
   11.2860   -9.8600    0.0000 C   0  0
   12.0010   -9.4480    0.0000 C   0  0
   12.0010   -8.6230    0.0000 C   0  0
   12.7150   -8.2100    0.0000 C   0  0
   13.4300   -8.6230    0.0000 C   0  0
   14.1440   -8.2100    0.0000 C   0  0
   14.8590   -8.6230    0.0000 C   0  0
   15.5730   -8.2100    0.0000 C   0  0
   15.5730   -7.3850    0.0000 O   0  0
   17.0020   -9.8600    0.0000 C   0  0
   17.0020  -10.6850    0.0000 C   0  0
   17.7160  -11.0980    0.0000 C   0  0
   18.4310  -10.6850    0.0000 C   0  0
   19.1450  -11.0980    0.0000 C   0  0
   19.8600  -10.6850    0.0000 C   0  0
   20.5740  -11.0980    0.0000 C   0  0
   21.2890  -10.6850    0.0000 C   0  0
   22.0030  -11.0980    0.0000 C   0  0
   22.0030  -11.9230    0.0000 C   0  0
   21.2890  -12.3350    0.0000 C   0  0
   20.5740  -11.9230    0.0000 C   0  0
   19.8600  -12.3350    0.0000 C   0  0
   19.1450  -11.9230    0.0000 C   0  0
   18.4310  -12.3350    0.0000 C   0  0
   17.7160  -11.9230    0.0000 C   0  0
   17.0020  -12.3350    0.0000 C   0  0
   16.2880  -11.9230    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(5Z,8Z,11Z,14Z)/dm18:1(9Z))

> <Source_Id>
HMDB08458

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(5Z,8Z,11Z,14Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15134

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   29.1550   -9.6060    0.0000 C   0  0
   29.1550  -10.4300    0.0000 C   0  0  1  0  0  0
   28.4400  -10.8430    0.0000 C   0  0
   29.8690   -9.1930    0.0000 O   0  0
   27.7260  -10.4300    0.0000 O   0  0
   29.8690  -10.8430    0.0000 O   0  0
   29.8690   -8.3680    0.0000 P   0  0
   29.0440   -8.3680    0.0000 O   0  0
   30.6940   -8.3680    0.0000 O   0  5
   29.8690   -7.5430    0.0000 O   0  0
   30.5840   -7.1300    0.0000 C   0  0
   30.5840   -6.3060    0.0000 C   0  0
   31.2980   -5.8930    0.0000 N   0  3
   31.7110   -6.6080    0.0000 C   0  0
   30.8860   -5.1780    0.0000 C   0  0
   32.0130   -5.4800    0.0000 C   0  0
   24.8680  -12.9060    0.0000 C   0  0
   24.1540  -13.3180    0.0000 C   0  0
   24.1540  -14.1430    0.0000 C   0  0
   23.4390  -14.5560    0.0000 C   0  0
   22.7250  -14.1430    0.0000 C   0  0
   22.0100  -14.5560    0.0000 C   0  0
   21.2960  -14.1430    0.0000 C   0  0
   21.2960  -13.3180    0.0000 C   0  0
   20.5810  -12.9060    0.0000 C   0  0
   20.5810  -12.0800    0.0000 C   0  0
   21.2960  -11.6680    0.0000 C   0  0
   21.2960  -10.8430    0.0000 C   0  0
   22.0100  -10.4300    0.0000 C   0  0
   22.7250  -10.8430    0.0000 C   0  0
   23.4390  -10.4300    0.0000 C   0  0
   24.1540  -10.8430    0.0000 C   0  0
   24.8680  -10.4300    0.0000 C   0  0
   25.5820  -10.8430    0.0000 C   0  0
   26.2970  -10.4300    0.0000 C   0  0
   27.0120  -10.8430    0.0000 C   0  0
   27.0120  -11.6680    0.0000 O   0  0
   39.8720  -10.8430    0.0000 C   0  0
   39.1580  -10.4300    0.0000 C   0  0
   38.4430  -10.8430    0.0000 C   0  0
   37.7280  -10.4300    0.0000 C   0  0
   37.0140  -10.8430    0.0000 C   0  0
   36.3000  -10.4300    0.0000 C   0  0
   35.5850  -10.8430    0.0000 C   0  0
   34.8710  -10.4300    0.0000 C   0  0
   34.1560  -10.8430    0.0000 C   0  0
   33.4420  -10.4300    0.0000 C   0  0
   32.7270  -10.8430    0.0000 C   0  0
   32.0130  -10.4300    0.0000 C   0  0
   31.2980  -10.8430    0.0000 C   0  0
   30.5840  -10.4300    0.0000 C   0  0
   30.5840   -9.6060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/14:0)

> <Source_Id>
HMDB08459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15135

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.1260   -7.7600    0.0000 C   0  0
   32.1260   -6.9350    0.0000 C   0  0  1  0  0  0
   31.4120   -6.5220    0.0000 C   0  0
   31.4120   -8.1720    0.0000 O   0  0
   30.6970   -6.9350    0.0000 O   0  0
   32.8400   -6.5220    0.0000 O   0  0
   31.4120   -8.9970    0.0000 P   0  0
   32.2370   -8.9970    0.0000 O   0  0
   30.5870   -8.9970    0.0000 O   0  5
   31.4120   -9.8220    0.0000 O   0  0
   30.6970  -10.2350    0.0000 C   0  0
   30.6970  -11.0600    0.0000 C   0  0
   29.9830  -11.4720    0.0000 N   0  3
   29.5700  -10.7580    0.0000 C   0  0
   30.3950  -12.1870    0.0000 C   0  0
   29.2680  -11.8850    0.0000 C   0  0
   29.2680   -9.4100    0.0000 C   0  0
   29.9830   -8.9970    0.0000 C   0  0
   29.9830   -8.1720    0.0000 C   0  0
   29.2680   -7.7600    0.0000 C   0  0
   28.5540   -8.1720    0.0000 C   0  0
   28.5540   -8.9970    0.0000 C   0  0
   27.8390   -9.4100    0.0000 C   0  0
   27.1250   -8.9970    0.0000 C   0  0
   26.4100   -9.4100    0.0000 C   0  0
   25.6960   -8.9970    0.0000 C   0  0
   25.6960   -8.1720    0.0000 C   0  0
   24.9810   -7.7600    0.0000 C   0  0
   24.9810   -6.9350    0.0000 C   0  0
   25.6960   -6.5220    0.0000 C   0  0
   26.4100   -6.9350    0.0000 C   0  0
   27.1250   -6.5220    0.0000 C   0  0
   27.8390   -6.9350    0.0000 C   0  0
   28.5540   -6.5220    0.0000 C   0  0
   29.2680   -6.9350    0.0000 C   0  0
   29.9830   -6.5220    0.0000 C   0  0
   29.9830   -5.6970    0.0000 O   0  0
   38.5560   -4.0470    0.0000 C   0  0
   39.2710   -4.4600    0.0000 C   0  0
   39.2710   -5.2850    0.0000 C   0  0
   39.9850   -5.6970    0.0000 C   0  0
   39.9850   -6.5220    0.0000 C   0  0
   39.2710   -6.9350    0.0000 C   0  0
   38.5560   -6.5220    0.0000 C   0  0
   37.8420   -6.9350    0.0000 C   0  0
   37.1270   -6.5220    0.0000 C   0  0
   36.4130   -6.9350    0.0000 C   0  0
   35.6980   -6.5220    0.0000 C   0  0
   34.9840   -6.9350    0.0000 C   0  0
   34.2700   -6.5220    0.0000 C   0  0
   33.5550   -6.9350    0.0000 C   0  0
   33.5550   -7.7600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/14:1(9Z))

> <Source_Id>
HMDB08460

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15136

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.7430   -7.7320    0.0000 C   0  0
   31.7430   -6.9080    0.0000 C   0  0  1  0  0  0
   31.0290   -6.4950    0.0000 C   0  0
   31.0290   -8.1450    0.0000 O   0  0
   30.3140   -6.9080    0.0000 O   0  0
   32.4580   -6.4950    0.0000 O   0  0
   31.0290   -8.9700    0.0000 P   0  0
   31.8540   -8.9700    0.0000 O   0  0
   30.2040   -8.9700    0.0000 O   0  5
   31.0290   -9.7950    0.0000 O   0  0
   30.3140  -10.2080    0.0000 C   0  0
   30.3140  -11.0320    0.0000 C   0  0
   29.6000  -11.4450    0.0000 N   0  3
   29.1870  -10.7310    0.0000 C   0  0
   30.0120  -12.1600    0.0000 C   0  0
   28.8850  -11.8580    0.0000 C   0  0
   28.8850   -9.3820    0.0000 C   0  0
   29.6000   -8.9700    0.0000 C   0  0
   29.6000   -8.1450    0.0000 C   0  0
   28.8850   -7.7320    0.0000 C   0  0
   28.1710   -8.1450    0.0000 C   0  0
   28.1710   -8.9700    0.0000 C   0  0
   27.4560   -9.3820    0.0000 C   0  0
   26.7420   -8.9700    0.0000 C   0  0
   26.0270   -9.3820    0.0000 C   0  0
   25.3130   -8.9700    0.0000 C   0  0
   25.3130   -8.1450    0.0000 C   0  0
   24.5980   -7.7320    0.0000 C   0  0
   24.5980   -6.9080    0.0000 C   0  0
   25.3130   -6.4950    0.0000 C   0  0
   26.0270   -6.9080    0.0000 C   0  0
   26.7420   -6.4950    0.0000 C   0  0
   27.4560   -6.9080    0.0000 C   0  0
   28.1710   -6.4950    0.0000 C   0  0
   28.8850   -6.9080    0.0000 C   0  0
   29.6000   -6.4950    0.0000 C   0  0
   29.6000   -5.6700    0.0000 O   0  0
   43.1750   -6.9080    0.0000 C   0  0
   42.4600   -6.4950    0.0000 C   0  0
   41.7460   -6.9080    0.0000 C   0  0
   41.0310   -6.4950    0.0000 C   0  0
   40.3170   -6.9080    0.0000 C   0  0
   39.6020   -6.4950    0.0000 C   0  0
   38.8880   -6.9080    0.0000 C   0  0
   38.1730   -6.4950    0.0000 C   0  0
   37.4590   -6.9080    0.0000 C   0  0
   36.7440   -6.4950    0.0000 C   0  0
   36.0300   -6.9080    0.0000 C   0  0
   35.3160   -6.4950    0.0000 C   0  0
   34.6010   -6.9080    0.0000 C   0  0
   33.8870   -6.4950    0.0000 C   0  0
   33.1720   -6.9080    0.0000 C   0  0
   33.1720   -7.7320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/15:0)

> <Source_Id>
HMDB08461

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15137

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   30.8240  -10.2770    0.0000 C   0  0
   30.8240  -11.1020    0.0000 C   0  0  1  0  0  0
   30.1090  -11.5150    0.0000 C   0  0
   31.5380   -9.8650    0.0000 O   0  0
   29.3950  -11.1020    0.0000 O   0  0
   31.5380  -11.5150    0.0000 O   0  0
   31.5380   -9.0400    0.0000 P   0  0
   30.7130   -9.0400    0.0000 O   0  0
   32.3630   -9.0400    0.0000 O   0  5
   31.5380   -8.2150    0.0000 O   0  0
   32.2520   -7.8020    0.0000 C   0  0
   32.2520   -6.9770    0.0000 C   0  0
   32.9670   -6.5650    0.0000 N   0  3
   33.3800   -7.2790    0.0000 C   0  0
   32.5540   -5.8500    0.0000 C   0  0
   33.6810   -6.1520    0.0000 C   0  0
   26.5370  -13.5770    0.0000 C   0  0
   25.8220  -13.9900    0.0000 C   0  0
   25.8220  -14.8150    0.0000 C   0  0
   25.1080  -15.2270    0.0000 C   0  0
   24.3930  -14.8150    0.0000 C   0  0
   23.6790  -15.2270    0.0000 C   0  0
   22.9640  -14.8150    0.0000 C   0  0
   22.9640  -13.9900    0.0000 C   0  0
   22.2500  -13.5770    0.0000 C   0  0
   22.2500  -12.7520    0.0000 C   0  0
   22.9640  -12.3400    0.0000 C   0  0
   22.9640  -11.5150    0.0000 C   0  0
   23.6790  -11.1020    0.0000 C   0  0
   24.3930  -11.5150    0.0000 C   0  0
   25.1080  -11.1020    0.0000 C   0  0
   25.8220  -11.5150    0.0000 C   0  0
   26.5370  -11.1020    0.0000 C   0  0
   27.2510  -11.5150    0.0000 C   0  0
   27.9660  -11.1020    0.0000 C   0  0
   28.6800  -11.5150    0.0000 C   0  0
   28.6800  -12.3400    0.0000 O   0  0
   42.9700  -11.5150    0.0000 C   0  0
   42.2550  -11.1020    0.0000 C   0  0
   41.5410  -11.5150    0.0000 C   0  0
   40.8260  -11.1020    0.0000 C   0  0
   40.1120  -11.5150    0.0000 C   0  0
   39.3970  -11.1020    0.0000 C   0  0
   38.6830  -11.5150    0.0000 C   0  0
   37.9680  -11.1020    0.0000 C   0  0
   37.2540  -11.5150    0.0000 C   0  0
   36.5390  -11.1020    0.0000 C   0  0
   35.8250  -11.5150    0.0000 C   0  0
   35.1100  -11.1020    0.0000 C   0  0
   34.3960  -11.5150    0.0000 C   0  0
   33.6810  -11.1020    0.0000 C   0  0
   32.9670  -11.5150    0.0000 C   0  0
   32.2520  -11.1020    0.0000 C   0  0
   32.2520  -10.2770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB08462

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15138

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.5340   -6.6950    0.0000 C   0  0
   31.5340   -5.8700    0.0000 C   0  0  1  0  0  0
   30.8190   -5.4580    0.0000 C   0  0
   30.8190   -7.1080    0.0000 O   0  0
   30.1050   -5.8700    0.0000 O   0  0
   32.2480   -5.4580    0.0000 O   0  0
   30.8190   -7.9330    0.0000 P   0  0
   31.6440   -7.9330    0.0000 O   0  0
   29.9940   -7.9330    0.0000 O   0  5
   30.8190   -8.7580    0.0000 O   0  0
   30.1050   -9.1700    0.0000 C   0  0
   30.1050   -9.9950    0.0000 C   0  0
   29.3900  -10.4080    0.0000 N   0  3
   28.9780   -9.6930    0.0000 C   0  0
   29.8030  -11.1220    0.0000 C   0  0
   28.6760  -10.8200    0.0000 C   0  0
   28.6760   -8.3450    0.0000 C   0  0
   29.3900   -7.9330    0.0000 C   0  0
   29.3900   -7.1080    0.0000 C   0  0
   28.6760   -6.6950    0.0000 C   0  0
   27.9610   -7.1080    0.0000 C   0  0
   27.9610   -7.9330    0.0000 C   0  0
   27.2470   -8.3450    0.0000 C   0  0
   26.5320   -7.9330    0.0000 C   0  0
   25.8180   -8.3450    0.0000 C   0  0
   25.1030   -7.9330    0.0000 C   0  0
   25.1030   -7.1080    0.0000 C   0  0
   24.3890   -6.6950    0.0000 C   0  0
   24.3890   -5.8700    0.0000 C   0  0
   25.1030   -5.4580    0.0000 C   0  0
   25.8180   -5.8700    0.0000 C   0  0
   26.5320   -5.4580    0.0000 C   0  0
   27.2470   -5.8700    0.0000 C   0  0
   27.9610   -5.4580    0.0000 C   0  0
   28.6760   -5.8700    0.0000 C   0  0
   29.3900   -5.4580    0.0000 C   0  0
   29.3900   -4.6330    0.0000 O   0  0
   37.2490   -1.7450    0.0000 C   0  0
   37.9640   -2.1580    0.0000 C   0  0
   37.9640   -2.9830    0.0000 C   0  0
   38.6780   -3.3950    0.0000 C   0  0
   38.6780   -4.2200    0.0000 C   0  0
   39.3930   -4.6330    0.0000 C   0  0
   39.3930   -5.4580    0.0000 C   0  0
   38.6780   -5.8700    0.0000 C   0  0
   37.9640   -5.4580    0.0000 C   0  0
   37.2490   -5.8700    0.0000 C   0  0
   36.5350   -5.4580    0.0000 C   0  0
   35.8200   -5.8700    0.0000 C   0  0
   35.1060   -5.4580    0.0000 C   0  0
   34.3910   -5.8700    0.0000 C   0  0
   33.6770   -5.4580    0.0000 C   0  0
   32.9620   -5.8700    0.0000 C   0  0
   32.9620   -6.6950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))

> <Source_Id>
HMDB08463

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15139

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.7210   -9.8910    0.0000 C   0  0
   28.7210  -10.7160    0.0000 C   0  0  1  0  0  0
   28.0070  -11.1290    0.0000 C   0  0
   29.4360   -9.4790    0.0000 O   0  0
   27.2920  -10.7160    0.0000 O   0  0
   29.4360  -11.1290    0.0000 O   0  0
   29.4360   -8.6540    0.0000 P   0  0
   28.6110   -8.6540    0.0000 O   0  0
   30.2610   -8.6540    0.0000 O   0  5
   29.4360   -7.8290    0.0000 O   0  0
   30.1500   -7.4160    0.0000 C   0  0
   30.1500   -6.5910    0.0000 C   0  0
   30.8640   -6.1790    0.0000 N   0  3
   31.2770   -6.8930    0.0000 C   0  0
   30.4520   -5.4640    0.0000 C   0  0
   31.5790   -5.7660    0.0000 C   0  0
   24.4340  -13.1910    0.0000 C   0  0
   23.7200  -13.6040    0.0000 C   0  0
   23.7200  -14.4290    0.0000 C   0  0
   23.0050  -14.8410    0.0000 C   0  0
   22.2910  -14.4290    0.0000 C   0  0
   21.5760  -14.8410    0.0000 C   0  0
   20.8620  -14.4290    0.0000 C   0  0
   20.8620  -13.6040    0.0000 C   0  0
   20.1480  -13.1910    0.0000 C   0  0
   20.1480  -12.3660    0.0000 C   0  0
   20.8620  -11.9540    0.0000 C   0  0
   20.8620  -11.1290    0.0000 C   0  0
   21.5760  -10.7160    0.0000 C   0  0
   22.2910  -11.1290    0.0000 C   0  0
   23.0050  -10.7160    0.0000 C   0  0
   23.7200  -11.1290    0.0000 C   0  0
   24.4340  -10.7160    0.0000 C   0  0
   25.1490  -11.1290    0.0000 C   0  0
   25.8630  -10.7160    0.0000 C   0  0
   26.5780  -11.1290    0.0000 C   0  0
   26.5780  -11.9540    0.0000 O   0  0
   42.2960  -11.1290    0.0000 C   0  0
   41.5820  -10.7160    0.0000 C   0  0
   40.8670  -11.1290    0.0000 C   0  0
   40.1530  -10.7160    0.0000 C   0  0
   39.4380  -11.1290    0.0000 C   0  0
   38.7240  -10.7160    0.0000 C   0  0
   38.0090  -11.1290    0.0000 C   0  0
   37.2950  -10.7160    0.0000 C   0  0
   36.5800  -11.1290    0.0000 C   0  0
   35.8660  -10.7160    0.0000 C   0  0
   35.1510  -11.1290    0.0000 C   0  0
   34.4370  -10.7160    0.0000 C   0  0
   33.7220  -11.1290    0.0000 C   0  0
   33.0080  -10.7160    0.0000 C   0  0
   32.2940  -11.1290    0.0000 C   0  0
   31.5790  -10.7160    0.0000 C   0  0
   30.8640  -11.1290    0.0000 C   0  0
   30.1500  -10.7160    0.0000 C   0  0
   30.1500   -9.8910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB08464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15140

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   31.7350   -6.7060    0.0000 C   0  0
   31.7350   -5.8820    0.0000 C   0  0  1  0  0  0
   31.0210   -5.4690    0.0000 C   0  0
   31.0210   -7.1190    0.0000 O   0  0
   30.3060   -5.8820    0.0000 O   0  0
   32.4500   -5.4690    0.0000 O   0  0
   31.0210   -7.9440    0.0000 P   0  0
   31.8460   -7.9440    0.0000 O   0  0
   30.1960   -7.9440    0.0000 O   0  5
   31.0210   -8.7690    0.0000 O   0  0
   30.3060   -9.1820    0.0000 C   0  0
   30.3060  -10.0060    0.0000 C   0  0
   29.5920  -10.4190    0.0000 N   0  3
   29.1800   -9.7050    0.0000 C   0  0
   30.0040  -11.1340    0.0000 C   0  0
   28.8780  -10.8320    0.0000 C   0  0
   28.8780   -8.3560    0.0000 C   0  0
   29.5920   -7.9440    0.0000 C   0  0
   29.5920   -7.1190    0.0000 C   0  0
   28.8780   -6.7060    0.0000 C   0  0
   28.1630   -7.1190    0.0000 C   0  0
   28.1630   -7.9440    0.0000 C   0  0
   27.4480   -8.3560    0.0000 C   0  0
   26.7340   -7.9440    0.0000 C   0  0
   26.0200   -8.3560    0.0000 C   0  0
   25.3050   -7.9440    0.0000 C   0  0
   25.3050   -7.1190    0.0000 C   0  0
   24.5910   -6.7060    0.0000 C   0  0
   24.5910   -5.8820    0.0000 C   0  0
   25.3050   -5.4690    0.0000 C   0  0
   26.0200   -5.8820    0.0000 C   0  0
   26.7340   -5.4690    0.0000 C   0  0
   27.4480   -5.8820    0.0000 C   0  0
   28.1630   -5.4690    0.0000 C   0  0
   28.8780   -5.8820    0.0000 C   0  0
   29.5920   -5.4690    0.0000 C   0  0
   29.5920   -4.6440    0.0000 O   0  0
   38.8800   -1.7560    0.0000 C   0  0
   39.5940   -2.1690    0.0000 C   0  0
   39.5940   -2.9940    0.0000 C   0  0
   40.3090   -3.4060    0.0000 C   0  0
   40.3090   -4.2320    0.0000 C   0  0
   41.0240   -4.6440    0.0000 C   0  0
   41.0240   -5.4690    0.0000 C   0  0
   40.3090   -5.8820    0.0000 C   0  0
   39.5940   -5.4690    0.0000 C   0  0
   38.8800   -5.8820    0.0000 C   0  0
   38.1660   -5.4690    0.0000 C   0  0
   37.4510   -5.8820    0.0000 C   0  0
   36.7370   -5.4690    0.0000 C   0  0
   36.0220   -5.8820    0.0000 C   0  0
   35.3080   -5.4690    0.0000 C   0  0
   34.5930   -5.8820    0.0000 C   0  0
   33.8790   -5.4690    0.0000 C   0  0
   33.1640   -5.8820    0.0000 C   0  0
   33.1640   -6.7060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB08465

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15141

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   31.8700   -6.4090    0.0000 C   0  0
   31.8700   -5.5840    0.0000 C   0  0  1  0  0  0
   31.1560   -5.1720    0.0000 C   0  0
   31.1560   -6.8220    0.0000 O   0  0
   30.4410   -5.5840    0.0000 O   0  0
   32.5850   -5.1720    0.0000 O   0  0
   31.1560   -7.6470    0.0000 P   0  0
   31.9810   -7.6470    0.0000 O   0  0
   30.3310   -7.6470    0.0000 O   0  5
   31.1560   -8.4720    0.0000 O   0  0
   30.4410   -8.8840    0.0000 C   0  0
   30.4410   -9.7090    0.0000 C   0  0
   29.7270  -10.1220    0.0000 N   0  3
   29.3140   -9.4070    0.0000 C   0  0
   30.1390  -10.8360    0.0000 C   0  0
   29.0120  -10.5340    0.0000 C   0  0
   29.0120   -8.0590    0.0000 C   0  0
   29.7270   -7.6470    0.0000 C   0  0
   29.7270   -6.8220    0.0000 C   0  0
   29.0120   -6.4090    0.0000 C   0  0
   28.2980   -6.8220    0.0000 C   0  0
   28.2980   -7.6470    0.0000 C   0  0
   27.5830   -8.0590    0.0000 C   0  0
   26.8690   -7.6470    0.0000 C   0  0
   26.1540   -8.0590    0.0000 C   0  0
   25.4400   -7.6470    0.0000 C   0  0
   25.4400   -6.8220    0.0000 C   0  0
   24.7260   -6.4090    0.0000 C   0  0
   24.7260   -5.5840    0.0000 C   0  0
   25.4400   -5.1720    0.0000 C   0  0
   26.1540   -5.5840    0.0000 C   0  0
   26.8690   -5.1720    0.0000 C   0  0
   27.5830   -5.5840    0.0000 C   0  0
   28.2980   -5.1720    0.0000 C   0  0
   29.0120   -5.5840    0.0000 C   0  0
   29.7270   -5.1720    0.0000 C   0  0
   29.7270   -4.3470    0.0000 O   0  0
   36.8720   -0.2220    0.0000 C   0  0
   37.5860   -0.6340    0.0000 C   0  0
   37.5860   -1.4590    0.0000 C   0  0
   38.3000   -1.8720    0.0000 C   0  0
   38.3000   -2.6970    0.0000 C   0  0
   39.0150   -3.1090    0.0000 C   0  0
   39.0150   -3.9340    0.0000 C   0  0
   39.7290   -4.3470    0.0000 C   0  0
   39.7290   -5.1720    0.0000 C   0  0
   39.0150   -5.5840    0.0000 C   0  0
   38.3000   -5.1720    0.0000 C   0  0
   37.5860   -5.5840    0.0000 C   0  0
   36.8720   -5.1720    0.0000 C   0  0
   36.1570   -5.5840    0.0000 C   0  0
   35.4430   -5.1720    0.0000 C   0  0
   34.7280   -5.5840    0.0000 C   0  0
   34.0140   -5.1720    0.0000 C   0  0
   33.2990   -5.5840    0.0000 C   0  0
   33.2990   -6.4090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Source_Id>
HMDB08466

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15142

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.1800   -6.7860    0.0000 C   0  0
   32.1800   -5.9610    0.0000 C   0  0  1  0  0  0
   31.4650   -5.5490    0.0000 C   0  0
   31.4650   -7.1990    0.0000 O   0  0
   30.7510   -5.9610    0.0000 O   0  0
   32.8940   -5.5490    0.0000 O   0  0
   31.4650   -8.0240    0.0000 P   0  0
   32.2900   -8.0240    0.0000 O   0  0
   30.6400   -8.0240    0.0000 O   0  5
   31.4650   -8.8490    0.0000 O   0  0
   30.7510   -9.2610    0.0000 C   0  0
   30.7510  -10.0860    0.0000 C   0  0
   30.0360  -10.4990    0.0000 N   0  3
   29.6240   -9.7840    0.0000 C   0  0
   30.4490  -11.2130    0.0000 C   0  0
   29.3220  -10.9110    0.0000 C   0  0
   29.3220   -8.4360    0.0000 C   0  0
   30.0360   -8.0240    0.0000 C   0  0
   30.0360   -7.1990    0.0000 C   0  0
   29.3220   -6.7860    0.0000 C   0  0
   28.6080   -7.1990    0.0000 C   0  0
   28.6080   -8.0240    0.0000 C   0  0
   27.8930   -8.4360    0.0000 C   0  0
   27.1790   -8.0240    0.0000 C   0  0
   26.4640   -8.4360    0.0000 C   0  0
   25.7500   -8.0240    0.0000 C   0  0
   25.7500   -7.1990    0.0000 C   0  0
   25.0350   -6.7860    0.0000 C   0  0
   25.0350   -5.9610    0.0000 C   0  0
   25.7500   -5.5490    0.0000 C   0  0
   26.4640   -5.9610    0.0000 C   0  0
   27.1790   -5.5490    0.0000 C   0  0
   27.8930   -5.9610    0.0000 C   0  0
   28.6080   -5.5490    0.0000 C   0  0
   29.3220   -5.9610    0.0000 C   0  0
   30.0360   -5.5490    0.0000 C   0  0
   30.0360   -4.7240    0.0000 O   0  0
   37.1810   -3.0740    0.0000 C   0  0
   37.8960   -3.4860    0.0000 C   0  0
   38.6100   -3.0740    0.0000 C   0  0
   39.3250   -3.4860    0.0000 C   0  0
   40.0390   -3.0740    0.0000 C   0  0
   40.7540   -3.4860    0.0000 C   0  0
   40.7540   -4.3110    0.0000 C   0  0
   40.0390   -4.7240    0.0000 C   0  0
   40.0390   -5.5490    0.0000 C   0  0
   39.3250   -5.9610    0.0000 C   0  0
   38.6100   -5.5490    0.0000 C   0  0
   37.8960   -5.9610    0.0000 C   0  0
   37.1810   -5.5490    0.0000 C   0  0
   36.4670   -5.9610    0.0000 C   0  0
   35.7520   -5.5490    0.0000 C   0  0
   35.0380   -5.9610    0.0000 C   0  0
   34.3230   -5.5490    0.0000 C   0  0
   33.6090   -5.9610    0.0000 C   0  0
   33.6090   -6.7860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08467

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15143

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.2980   -7.2920    0.0000 C   0  0
   22.5830   -6.8790    0.0000 C   0  0  1  0  0  0
   21.8680   -7.2920    0.0000 C   0  0
   24.0120   -6.8790    0.0000 O   0  0
   21.1540   -6.8790    0.0000 O   0  0
   22.5830   -6.0540    0.0000 O   0  0
   24.7260   -7.2920    0.0000 P   0  0
   25.1390   -6.5770    0.0000 O   0  0
   24.3140   -8.0060    0.0000 O   0  5
   25.4410   -7.7040    0.0000 O   0  0
   26.1550   -7.2920    0.0000 C   0  0
   26.8700   -7.7040    0.0000 C   0  0
   27.5840   -7.2920    0.0000 N   0  3
   27.9970   -8.0060    0.0000 C   0  0
   28.2990   -6.8790    0.0000 C   0  0
   27.1720   -6.5770    0.0000 C   0  0
   18.2960   -9.3540    0.0000 C   0  0
   17.5820   -9.7670    0.0000 C   0  0
   17.5820  -10.5920    0.0000 C   0  0
   16.8670  -11.0040    0.0000 C   0  0
   16.1530  -10.5920    0.0000 C   0  0
   15.4380  -11.0040    0.0000 C   0  0
   14.7240  -10.5920    0.0000 C   0  0
   14.7240   -9.7670    0.0000 C   0  0
   14.0090   -9.3540    0.0000 C   0  0
   14.0090   -8.5290    0.0000 C   0  0
   14.7240   -8.1170    0.0000 C   0  0
   14.7240   -7.2920    0.0000 C   0  0
   15.4380   -6.8790    0.0000 C   0  0
   16.1530   -7.2920    0.0000 C   0  0
   16.8670   -6.8790    0.0000 C   0  0
   17.5820   -7.2920    0.0000 C   0  0
   18.2960   -6.8790    0.0000 C   0  0
   19.0110   -7.2920    0.0000 C   0  0
   19.7250   -6.8790    0.0000 C   0  0
   20.4400   -7.2920    0.0000 C   0  0
   20.4400   -8.1170    0.0000 O   0  0
   20.4400   -4.8170    0.0000 C   0  0
   19.7250   -4.4040    0.0000 C   0  0
   19.0110   -4.8170    0.0000 C   0  0
   18.2960   -4.4040    0.0000 C   0  0
   17.5820   -4.8170    0.0000 C   0  0
   16.8670   -4.4040    0.0000 C   0  0
   16.8670   -3.5790    0.0000 C   0  0
   17.5820   -3.1670    0.0000 C   0  0
   17.5820   -2.3420    0.0000 C   0  0
   18.2960   -1.9290    0.0000 C   0  0
   19.0110   -2.3420    0.0000 C   0  0
   19.7250   -1.9290    0.0000 C   0  0
   20.4400   -2.3420    0.0000 C   0  0
   20.4400   -3.1670    0.0000 C   0  0
   21.1540   -3.5790    0.0000 C   0  0
   21.1540   -4.4040    0.0000 C   0  0
   21.8680   -4.8170    0.0000 C   0  0
   21.8680   -5.6420    0.0000 C   0  0
   21.1540   -6.0540    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08468

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15144

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.2420   -7.1850    0.0000 C   0  0
   32.2420   -6.3600    0.0000 C   0  0  1  0  0  0
   31.5280   -5.9470    0.0000 C   0  0
   31.5280   -7.5970    0.0000 O   0  0
   30.8130   -6.3600    0.0000 O   0  0
   32.9570   -5.9470    0.0000 O   0  0
   31.5280   -8.4220    0.0000 P   0  0
   32.3530   -8.4220    0.0000 O   0  0
   30.7030   -8.4220    0.0000 O   0  5
   31.5280   -9.2470    0.0000 O   0  0
   30.8130   -9.6600    0.0000 C   0  0
   30.8130  -10.4850    0.0000 C   0  0
   30.0990  -10.8970    0.0000 N   0  3
   29.6860  -10.1830    0.0000 C   0  0
   30.5110  -11.6120    0.0000 C   0  0
   29.3840  -11.3100    0.0000 C   0  0
   29.3840   -8.8350    0.0000 C   0  0
   30.0990   -8.4220    0.0000 C   0  0
   30.0990   -7.5970    0.0000 C   0  0
   29.3840   -7.1850    0.0000 C   0  0
   28.6700   -7.5970    0.0000 C   0  0
   28.6700   -8.4220    0.0000 C   0  0
   27.9550   -8.8350    0.0000 C   0  0
   27.2410   -8.4220    0.0000 C   0  0
   26.5260   -8.8350    0.0000 C   0  0
   25.8120   -8.4220    0.0000 C   0  0
   25.8120   -7.5970    0.0000 C   0  0
   25.0970   -7.1850    0.0000 C   0  0
   25.0970   -6.3600    0.0000 C   0  0
   25.8120   -5.9470    0.0000 C   0  0
   26.5260   -6.3600    0.0000 C   0  0
   27.2410   -5.9470    0.0000 C   0  0
   27.9550   -6.3600    0.0000 C   0  0
   28.6700   -5.9470    0.0000 C   0  0
   29.3840   -6.3600    0.0000 C   0  0
   30.0990   -5.9470    0.0000 C   0  0
   30.0990   -5.1220    0.0000 O   0  0
   37.9580   -2.2350    0.0000 C   0  0
   38.6720   -2.6470    0.0000 C   0  0
   39.3870   -2.2350    0.0000 C   0  0
   40.1010   -2.6470    0.0000 C   0  0
   40.1010   -3.4720    0.0000 C   0  0
   40.8160   -3.8850    0.0000 C   0  0
   40.8160   -4.7100    0.0000 C   0  0
   40.1010   -5.1220    0.0000 C   0  0
   40.1010   -5.9470    0.0000 C   0  0
   39.3870   -6.3600    0.0000 C   0  0
   38.6720   -5.9470    0.0000 C   0  0
   37.9580   -6.3600    0.0000 C   0  0
   37.2430   -5.9470    0.0000 C   0  0
   36.5290   -6.3600    0.0000 C   0  0
   35.8140   -5.9470    0.0000 C   0  0
   35.1000   -6.3600    0.0000 C   0  0
   34.3860   -5.9470    0.0000 C   0  0
   33.6710   -6.3600    0.0000 C   0  0
   33.6710   -7.1850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08469

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15145

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.3130   -7.6940    0.0000 C   0  0
   21.5990   -7.2810    0.0000 C   0  0  1  0  0  0
   20.8840   -7.6940    0.0000 C   0  0
   23.0280   -7.2810    0.0000 O   0  0
   20.1700   -7.2810    0.0000 O   0  0
   21.5990   -6.4560    0.0000 O   0  0
   23.7420   -7.6940    0.0000 P   0  0
   24.1550   -6.9790    0.0000 O   0  0
   23.3300   -8.4080    0.0000 O   0  5
   24.4570   -8.1060    0.0000 O   0  0
   25.1710   -7.6940    0.0000 C   0  0
   25.8860   -8.1060    0.0000 C   0  0
   26.6000   -7.6940    0.0000 N   0  3
   27.0120   -8.4080    0.0000 C   0  0
   27.3140   -7.2810    0.0000 C   0  0
   26.1880   -6.9790    0.0000 C   0  0
   17.3120   -9.7560    0.0000 C   0  0
   16.5980  -10.1690    0.0000 C   0  0
   16.5980  -10.9940    0.0000 C   0  0
   15.8830  -11.4060    0.0000 C   0  0
   15.1680  -10.9940    0.0000 C   0  0
   14.4540  -11.4060    0.0000 C   0  0
   13.7400  -10.9940    0.0000 C   0  0
   13.7400  -10.1690    0.0000 C   0  0
   13.0250   -9.7560    0.0000 C   0  0
   13.0250   -8.9310    0.0000 C   0  0
   13.7400   -8.5190    0.0000 C   0  0
   13.7400   -7.6940    0.0000 C   0  0
   14.4540   -7.2810    0.0000 C   0  0
   15.1680   -7.6940    0.0000 C   0  0
   15.8830   -7.2810    0.0000 C   0  0
   16.5980   -7.6940    0.0000 C   0  0
   17.3120   -7.2810    0.0000 C   0  0
   18.0260   -7.6940    0.0000 C   0  0
   18.7410   -7.2810    0.0000 C   0  0
   19.4550   -7.6940    0.0000 C   0  0
   19.4550   -8.5190    0.0000 O   0  0
   18.7410   -6.4560    0.0000 C   0  0
   18.0260   -6.0440    0.0000 C   0  0
   17.3120   -6.4560    0.0000 C   0  0
   16.5980   -6.0440    0.0000 C   0  0
   16.5980   -5.2190    0.0000 C   0  0
   15.8830   -4.8060    0.0000 C   0  0
   15.8830   -3.9810    0.0000 C   0  0
   16.5980   -3.5690    0.0000 C   0  0
   16.5980   -2.7440    0.0000 C   0  0
   17.3120   -2.3310    0.0000 C   0  0
   18.0260   -2.7440    0.0000 C   0  0
   18.7410   -2.3310    0.0000 C   0  0
   19.4550   -2.7440    0.0000 C   0  0
   19.4550   -3.5690    0.0000 C   0  0
   20.1700   -3.9810    0.0000 C   0  0
   20.1700   -4.8060    0.0000 C   0  0
   20.8840   -5.2190    0.0000 C   0  0
   20.8840   -6.0440    0.0000 C   0  0
   20.1700   -6.4560    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08470

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15146

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.0190  -10.5070    0.0000 C   0  0
   30.0190  -11.3320    0.0000 C   0  0  1  0  0  0
   29.3050  -11.7450    0.0000 C   0  0
   30.7340  -10.0950    0.0000 O   0  0
   28.5900  -11.3320    0.0000 O   0  0
   30.7340  -11.7450    0.0000 O   0  0
   30.7340   -9.2700    0.0000 P   0  0
   29.9090   -9.2700    0.0000 O   0  0
   31.5590   -9.2700    0.0000 O   0  5
   30.7340   -8.4450    0.0000 O   0  0
   31.4480   -8.0320    0.0000 C   0  0
   31.4480   -7.2070    0.0000 C   0  0
   32.1620   -6.7950    0.0000 N   0  3
   32.5750   -7.5090    0.0000 C   0  0
   31.7500   -6.0800    0.0000 C   0  0
   32.8770   -6.3820    0.0000 C   0  0
   25.7320  -13.8070    0.0000 C   0  0
   25.0180  -14.2200    0.0000 C   0  0
   25.0180  -15.0450    0.0000 C   0  0
   24.3030  -15.4570    0.0000 C   0  0
   23.5890  -15.0450    0.0000 C   0  0
   22.8740  -15.4570    0.0000 C   0  0
   22.1600  -15.0450    0.0000 C   0  0
   22.1600  -14.2200    0.0000 C   0  0
   21.4450  -13.8070    0.0000 C   0  0
   21.4450  -12.9820    0.0000 C   0  0
   22.1600  -12.5700    0.0000 C   0  0
   22.1600  -11.7450    0.0000 C   0  0
   22.8740  -11.3320    0.0000 C   0  0
   23.5890  -11.7450    0.0000 C   0  0
   24.3030  -11.3320    0.0000 C   0  0
   25.0180  -11.7450    0.0000 C   0  0
   25.7320  -11.3320    0.0000 C   0  0
   26.4470  -11.7450    0.0000 C   0  0
   27.1610  -11.3320    0.0000 C   0  0
   27.8760  -11.7450    0.0000 C   0  0
   27.8760  -12.5700    0.0000 O   0  0
   45.0230  -11.7450    0.0000 C   0  0
   44.3080  -11.3320    0.0000 C   0  0
   43.5940  -11.7450    0.0000 C   0  0
   42.8800  -11.3320    0.0000 C   0  0
   42.1650  -11.7450    0.0000 C   0  0
   41.4510  -11.3320    0.0000 C   0  0
   40.7360  -11.7450    0.0000 C   0  0
   40.0220  -11.3320    0.0000 C   0  0
   39.3070  -11.7450    0.0000 C   0  0
   38.5930  -11.3320    0.0000 C   0  0
   37.8780  -11.7450    0.0000 C   0  0
   37.1640  -11.3320    0.0000 C   0  0
   36.4490  -11.7450    0.0000 C   0  0
   35.7350  -11.3320    0.0000 C   0  0
   35.0200  -11.7450    0.0000 C   0  0
   34.3060  -11.3320    0.0000 C   0  0
   33.5920  -11.7450    0.0000 C   0  0
   32.8770  -11.3320    0.0000 C   0  0
   32.1620  -11.7450    0.0000 C   0  0
   31.4480  -11.3320    0.0000 C   0  0
   31.4480  -10.5070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:0)

> <Source_Id>
HMDB08471

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15147

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.4310   -6.5380    0.0000 C   0  0
   31.4310   -5.7130    0.0000 C   0  0  1  0  0  0
   30.7170   -5.3000    0.0000 C   0  0
   30.7170   -6.9500    0.0000 O   0  0
   30.0020   -5.7130    0.0000 O   0  0
   32.1460   -5.3000    0.0000 O   0  0
   30.7170   -7.7750    0.0000 P   0  0
   31.5420   -7.7750    0.0000 O   0  0
   29.8920   -7.7750    0.0000 O   0  5
   30.7170   -8.6000    0.0000 O   0  0
   30.0020   -9.0130    0.0000 C   0  0
   30.0020   -9.8380    0.0000 C   0  0
   29.2880  -10.2500    0.0000 N   0  3
   28.8750   -9.5360    0.0000 C   0  0
   29.7000  -10.9650    0.0000 C   0  0
   28.5730  -10.6630    0.0000 C   0  0
   28.5730   -8.1880    0.0000 C   0  0
   29.2880   -7.7750    0.0000 C   0  0
   29.2880   -6.9500    0.0000 C   0  0
   28.5730   -6.5380    0.0000 C   0  0
   27.8590   -6.9500    0.0000 C   0  0
   27.8590   -7.7750    0.0000 C   0  0
   27.1440   -8.1880    0.0000 C   0  0
   26.4300   -7.7750    0.0000 C   0  0
   25.7150   -8.1880    0.0000 C   0  0
   25.0010   -7.7750    0.0000 C   0  0
   25.0010   -6.9500    0.0000 C   0  0
   24.2860   -6.5380    0.0000 C   0  0
   24.2860   -5.7130    0.0000 C   0  0
   25.0010   -5.3000    0.0000 C   0  0
   25.7150   -5.7130    0.0000 C   0  0
   26.4300   -5.3000    0.0000 C   0  0
   27.1440   -5.7130    0.0000 C   0  0
   27.8590   -5.3000    0.0000 C   0  0
   28.5730   -5.7130    0.0000 C   0  0
   29.2880   -5.3000    0.0000 C   0  0
   29.2880   -4.4750    0.0000 O   0  0
   37.8610   -0.3500    0.0000 C   0  0
   38.5760   -0.7630    0.0000 C   0  0
   38.5760   -1.5880    0.0000 C   0  0
   39.2900   -2.0000    0.0000 C   0  0
   39.2900   -2.8250    0.0000 C   0  0
   40.0050   -3.2380    0.0000 C   0  0
   40.0050   -4.0630    0.0000 C   0  0
   40.7190   -4.4750    0.0000 C   0  0
   40.7190   -5.3000    0.0000 C   0  0
   40.0050   -5.7130    0.0000 C   0  0
   39.2900   -5.3000    0.0000 C   0  0
   38.5760   -5.7130    0.0000 C   0  0
   37.8610   -5.3000    0.0000 C   0  0
   37.1470   -5.7130    0.0000 C   0  0
   36.4320   -5.3000    0.0000 C   0  0
   35.7180   -5.7130    0.0000 C   0  0
   35.0040   -5.3000    0.0000 C   0  0
   34.2890   -5.7130    0.0000 C   0  0
   33.5740   -5.3000    0.0000 C   0  0
   32.8600   -5.7130    0.0000 C   0  0
   32.8600   -6.5380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

> <Source_Id>
HMDB08472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15148

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.0860   -5.9200    0.0000 C   0  0
   31.0860   -5.0950    0.0000 C   0  0  1  0  0  0
   30.3720   -4.6830    0.0000 C   0  0
   30.3720   -6.3330    0.0000 O   0  0
   29.6570   -5.0950    0.0000 O   0  0
   31.8010   -4.6830    0.0000 O   0  0
   30.3720   -7.1580    0.0000 P   0  0
   31.1970   -7.1580    0.0000 O   0  0
   29.5470   -7.1580    0.0000 O   0  5
   30.3720   -7.9830    0.0000 O   0  0
   29.6570   -8.3950    0.0000 C   0  0
   29.6570   -9.2200    0.0000 C   0  0
   28.9430   -9.6330    0.0000 N   0  3
   28.5300   -8.9180    0.0000 C   0  0
   29.3550  -10.3470    0.0000 C   0  0
   28.2280  -10.0450    0.0000 C   0  0
   28.2280   -7.5700    0.0000 C   0  0
   28.9430   -7.1580    0.0000 C   0  0
   28.9430   -6.3330    0.0000 C   0  0
   28.2280   -5.9200    0.0000 C   0  0
   27.5140   -6.3330    0.0000 C   0  0
   27.5140   -7.1580    0.0000 C   0  0
   26.8000   -7.5700    0.0000 C   0  0
   26.0850   -7.1580    0.0000 C   0  0
   25.3700   -7.5700    0.0000 C   0  0
   24.6560   -7.1580    0.0000 C   0  0
   24.6560   -6.3330    0.0000 C   0  0
   23.9420   -5.9200    0.0000 C   0  0
   23.9420   -5.0950    0.0000 C   0  0
   24.6560   -4.6830    0.0000 C   0  0
   25.3700   -5.0950    0.0000 C   0  0
   26.0850   -4.6830    0.0000 C   0  0
   26.8000   -5.0950    0.0000 C   0  0
   27.5140   -4.6830    0.0000 C   0  0
   28.2280   -5.0950    0.0000 C   0  0
   28.9430   -4.6830    0.0000 C   0  0
   28.9430   -3.8580    0.0000 O   0  0
   37.5160   -2.2080    0.0000 C   0  0
   38.2310   -2.6200    0.0000 C   0  0
   38.9460   -2.2080    0.0000 C   0  0
   39.6600   -2.6200    0.0000 C   0  0
   40.3740   -2.2080    0.0000 C   0  0
   41.0890   -2.6200    0.0000 C   0  0
   41.0890   -3.4450    0.0000 C   0  0
   40.3740   -3.8580    0.0000 C   0  0
   40.3740   -4.6830    0.0000 C   0  0
   39.6600   -5.0950    0.0000 C   0  0
   38.9460   -4.6830    0.0000 C   0  0
   38.2310   -5.0950    0.0000 C   0  0
   37.5160   -4.6830    0.0000 C   0  0
   36.8020   -5.0950    0.0000 C   0  0
   36.0880   -4.6830    0.0000 C   0  0
   35.3730   -5.0950    0.0000 C   0  0
   34.6590   -4.6830    0.0000 C   0  0
   33.9440   -5.0950    0.0000 C   0  0
   33.2300   -4.6830    0.0000 C   0  0
   32.5150   -5.0950    0.0000 C   0  0
   32.5150   -5.9200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08473

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15149

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.2480   -6.8830    0.0000 C   0  0
   20.5340   -6.4710    0.0000 C   0  0  1  0  0  0
   19.8190   -6.8830    0.0000 C   0  0
   21.9630   -6.4710    0.0000 O   0  0
   19.1050   -6.4710    0.0000 O   0  0
   20.5340   -5.6460    0.0000 O   0  0
   22.6770   -6.8830    0.0000 P   0  0
   23.0900   -6.1690    0.0000 O   0  0
   22.2650   -7.5980    0.0000 O   0  5
   23.3920   -7.2960    0.0000 O   0  0
   24.1060   -6.8830    0.0000 C   0  0
   24.8210   -7.2960    0.0000 C   0  0
   25.5350   -6.8830    0.0000 N   0  3
   25.9480   -7.5980    0.0000 C   0  0
   26.2500   -6.4710    0.0000 C   0  0
   25.1230   -6.1690    0.0000 C   0  0
   16.2470   -8.9460    0.0000 C   0  0
   15.5320   -9.3580    0.0000 C   0  0
   15.5320  -10.1830    0.0000 C   0  0
   14.8180  -10.5960    0.0000 C   0  0
   14.1040  -10.1830    0.0000 C   0  0
   13.3890  -10.5960    0.0000 C   0  0
   12.6750  -10.1830    0.0000 C   0  0
   12.6750   -9.3580    0.0000 C   0  0
   11.9600   -8.9460    0.0000 C   0  0
   11.9600   -8.1210    0.0000 C   0  0
   12.6750   -7.7080    0.0000 C   0  0
   12.6750   -6.8830    0.0000 C   0  0
   13.3890   -6.4710    0.0000 C   0  0
   14.1040   -6.8830    0.0000 C   0  0
   14.8180   -6.4710    0.0000 C   0  0
   15.5320   -6.8830    0.0000 C   0  0
   16.2470   -6.4710    0.0000 C   0  0
   16.9620   -6.8830    0.0000 C   0  0
   17.6760   -6.4710    0.0000 C   0  0
   18.3900   -6.8830    0.0000 C   0  0
   18.3900   -7.7080    0.0000 O   0  0
   14.1040   -1.9330    0.0000 C   0  0
   14.8180   -1.5210    0.0000 C   0  0
   15.5320   -1.9330    0.0000 C   0  0
   16.2470   -1.5210    0.0000 C   0  0
   16.9620   -1.9330    0.0000 C   0  0
   17.6760   -1.5210    0.0000 C   0  0
   18.3900   -1.9330    0.0000 C   0  0
   19.1050   -1.5210    0.0000 C   0  0
   19.1050   -0.6960    0.0000 C   0  0
   19.8190   -0.2830    0.0000 C   0  0
   20.5340   -0.6960    0.0000 C   0  0
   21.2480   -0.2830    0.0000 C   0  0
   21.9630   -0.6960    0.0000 C   0  0
   21.9630   -1.5210    0.0000 C   0  0
   22.6770   -1.9330    0.0000 C   0  0
   22.6770   -2.7580    0.0000 C   0  0
   21.9630   -3.1710    0.0000 C   0  0
   21.9630   -3.9960    0.0000 C   0  0
   21.2480   -4.4080    0.0000 C   0  0
   21.2480   -5.2330    0.0000 C   0  0
   21.9630   -5.6460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08474

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15150

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.7880   -9.6990    0.0000 C   0  0
   29.7880  -10.5240    0.0000 C   0  0  1  0  0  0
   29.0730  -10.9360    0.0000 C   0  0
   30.5020   -9.2860    0.0000 O   0  0
   28.3590  -10.5240    0.0000 O   0  0
   30.5020  -10.9360    0.0000 O   0  0
   30.5020   -8.4610    0.0000 P   0  0
   29.6770   -8.4610    0.0000 O   0  0
   31.3270   -8.4610    0.0000 O   0  5
   30.5020   -7.6360    0.0000 O   0  0
   31.2170   -7.2240    0.0000 C   0  0
   31.2170   -6.3990    0.0000 C   0  0
   31.9310   -5.9860    0.0000 N   0  3
   32.3440   -6.7010    0.0000 C   0  0
   31.5190   -5.2720    0.0000 C   0  0
   32.6460   -5.5740    0.0000 C   0  0
   25.5010  -12.9990    0.0000 C   0  0
   24.7860  -13.4110    0.0000 C   0  0
   24.7860  -14.2360    0.0000 C   0  0
   24.0720  -14.6490    0.0000 C   0  0
   23.3580  -14.2360    0.0000 C   0  0
   22.6430  -14.6490    0.0000 C   0  0
   21.9290  -14.2360    0.0000 C   0  0
   21.9290  -13.4110    0.0000 C   0  0
   21.2140  -12.9990    0.0000 C   0  0
   21.2140  -12.1740    0.0000 C   0  0
   21.9290  -11.7610    0.0000 C   0  0
   21.9290  -10.9360    0.0000 C   0  0
   22.6430  -10.5240    0.0000 C   0  0
   23.3580  -10.9360    0.0000 C   0  0
   24.0720  -10.5240    0.0000 C   0  0
   24.7860  -10.9360    0.0000 C   0  0
   25.5010  -10.5240    0.0000 C   0  0
   26.2150  -10.9360    0.0000 C   0  0
   26.9300  -10.5240    0.0000 C   0  0
   27.6440  -10.9360    0.0000 C   0  0
   27.6440  -11.7610    0.0000 O   0  0
   34.0750   -9.6990    0.0000 C   0  0
   34.7890   -9.2860    0.0000 C   0  0
   34.7890   -8.4610    0.0000 C   0  0
   35.5040   -8.0490    0.0000 C   0  0
   35.5040   -7.2240    0.0000 C   0  0
   36.2180   -6.8110    0.0000 C   0  0
   36.9320   -7.2240    0.0000 C   0  0
   36.9320   -8.0490    0.0000 C   0  0
   37.6470   -8.4610    0.0000 C   0  0
   37.6470   -9.2860    0.0000 C   0  0
   36.9320   -9.6990    0.0000 C   0  0
   36.9320  -10.5240    0.0000 C   0  0
   36.2180  -10.9360    0.0000 C   0  0
   35.5040  -10.5240    0.0000 C   0  0
   34.7890  -10.9360    0.0000 C   0  0
   34.0750  -10.5240    0.0000 C   0  0
   33.3600  -10.9360    0.0000 C   0  0
   32.6460  -10.5240    0.0000 C   0  0
   31.9310  -10.9360    0.0000 C   0  0
   31.2170  -10.5240    0.0000 C   0  0
   31.2170   -9.6990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08475

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15151

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.2190   -6.5090    0.0000 C   0  0
   21.5040   -6.0960    0.0000 C   0  0  1  0  0  0
   20.7900   -6.5090    0.0000 C   0  0
   22.9330   -6.0960    0.0000 O   0  0
   20.0750   -6.0960    0.0000 O   0  0
   21.5040   -5.2710    0.0000 O   0  0
   23.6480   -6.5090    0.0000 P   0  0
   24.0600   -5.7940    0.0000 O   0  0
   23.2350   -7.2230    0.0000 O   0  5
   24.3620   -6.9210    0.0000 O   0  0
   25.0770   -6.5090    0.0000 C   0  0
   25.7910   -6.9210    0.0000 C   0  0
   26.5060   -6.5090    0.0000 N   0  3
   26.9180   -7.2230    0.0000 C   0  0
   27.2200   -6.0960    0.0000 C   0  0
   26.0930   -5.7940    0.0000 C   0  0
   17.2170   -8.5710    0.0000 C   0  0
   16.5030   -8.9840    0.0000 C   0  0
   16.5030   -9.8090    0.0000 C   0  0
   15.7880  -10.2210    0.0000 C   0  0
   15.0740   -9.8090    0.0000 C   0  0
   14.3600  -10.2210    0.0000 C   0  0
   13.6450   -9.8090    0.0000 C   0  0
   13.6450   -8.9840    0.0000 C   0  0
   12.9310   -8.5710    0.0000 C   0  0
   12.9310   -7.7460    0.0000 C   0  0
   13.6450   -7.3340    0.0000 C   0  0
   13.6450   -6.5090    0.0000 C   0  0
   14.3600   -6.0960    0.0000 C   0  0
   15.0740   -6.5090    0.0000 C   0  0
   15.7880   -6.0960    0.0000 C   0  0
   16.5030   -6.5090    0.0000 C   0  0
   17.2170   -6.0960    0.0000 C   0  0
   17.9320   -6.5090    0.0000 C   0  0
   18.6460   -6.0960    0.0000 C   0  0
   19.3610   -6.5090    0.0000 C   0  0
   19.3610   -7.3340    0.0000 O   0  0
   22.2190   -1.5590    0.0000 C   0  0
   22.2190   -2.3840    0.0000 C   0  0
   21.5040   -2.7960    0.0000 C   0  0
   20.7900   -2.3840    0.0000 C   0  0
   20.0750   -2.7960    0.0000 C   0  0
   19.3610   -2.3840    0.0000 C   0  0
   19.3610   -1.5590    0.0000 C   0  0
   20.0750   -1.1460    0.0000 C   0  0
   20.0750   -0.3210    0.0000 C   0  0
   20.7900    0.0910    0.0000 C   0  0
   21.5040   -0.3210    0.0000 C   0  0
   22.2190    0.0910    0.0000 C   0  0
   22.9330   -0.3210    0.0000 C   0  0
   22.9330   -1.1460    0.0000 C   0  0
   23.6480   -1.5590    0.0000 C   0  0
   23.6480   -2.3840    0.0000 C   0  0
   22.9330   -2.7960    0.0000 C   0  0
   22.9330   -3.6210    0.0000 C   0  0
   22.2190   -4.0340    0.0000 C   0  0
   22.2190   -4.8590    0.0000 C   0  0
   22.9330   -5.2710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08476

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15152

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.4830   -9.7240    0.0000 C   0  0
   30.4830  -10.5490    0.0000 C   0  0  1  0  0  0
   29.7680  -10.9610    0.0000 C   0  0
   31.1970   -9.3110    0.0000 O   0  0
   29.0540  -10.5490    0.0000 O   0  0
   31.1970  -10.9610    0.0000 O   0  0
   31.1970   -8.4860    0.0000 P   0  0
   30.3720   -8.4860    0.0000 O   0  0
   32.0220   -8.4860    0.0000 O   0  5
   31.1970   -7.6610    0.0000 O   0  0
   31.9120   -7.2490    0.0000 C   0  0
   31.9120   -6.4240    0.0000 C   0  0
   32.6260   -6.0110    0.0000 N   0  3
   33.0380   -6.7260    0.0000 C   0  0
   32.2140   -5.2970    0.0000 C   0  0
   33.3400   -5.5990    0.0000 C   0  0
   26.1960  -13.0240    0.0000 C   0  0
   25.4810  -13.4360    0.0000 C   0  0
   25.4810  -14.2610    0.0000 C   0  0
   24.7670  -14.6740    0.0000 C   0  0
   24.0520  -14.2610    0.0000 C   0  0
   23.3380  -14.6740    0.0000 C   0  0
   22.6230  -14.2610    0.0000 C   0  0
   22.6230  -13.4360    0.0000 C   0  0
   21.9090  -13.0240    0.0000 C   0  0
   21.9090  -12.1990    0.0000 C   0  0
   22.6230  -11.7860    0.0000 C   0  0
   22.6230  -10.9610    0.0000 C   0  0
   23.3380  -10.5490    0.0000 C   0  0
   24.0520  -10.9610    0.0000 C   0  0
   24.7670  -10.5490    0.0000 C   0  0
   25.4810  -10.9610    0.0000 C   0  0
   26.1960  -10.5490    0.0000 C   0  0
   26.9100  -10.9610    0.0000 C   0  0
   27.6250  -10.5490    0.0000 C   0  0
   28.3390  -10.9610    0.0000 C   0  0
   28.3390  -11.7860    0.0000 O   0  0
   34.0550   -8.4860    0.0000 C   0  0
   34.7690   -8.0740    0.0000 C   0  0
   34.7690   -7.2490    0.0000 C   0  0
   35.4840   -6.8360    0.0000 C   0  0
   36.1980   -7.2490    0.0000 C   0  0
   36.9130   -6.8360    0.0000 C   0  0
   37.6270   -7.2490    0.0000 C   0  0
   37.6270   -8.0740    0.0000 C   0  0
   38.3420   -8.4860    0.0000 C   0  0
   38.3420   -9.3110    0.0000 C   0  0
   37.6270   -9.7240    0.0000 C   0  0
   37.6270  -10.5490    0.0000 C   0  0
   36.9130  -10.9610    0.0000 C   0  0
   36.1980  -10.5490    0.0000 C   0  0
   35.4840  -10.9610    0.0000 C   0  0
   34.7690  -10.5490    0.0000 C   0  0
   34.0550  -10.9610    0.0000 C   0  0
   33.3400  -10.5490    0.0000 C   0  0
   32.6260  -10.9610    0.0000 C   0  0
   31.9120  -10.5490    0.0000 C   0  0
   31.9120   -9.7240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08477

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15153

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.6850   -7.3040    0.0000 C   0  0
   19.9700   -6.8910    0.0000 C   0  0  1  0  0  0
   19.2560   -7.3040    0.0000 C   0  0
   21.3990   -6.8910    0.0000 O   0  0
   18.5410   -6.8910    0.0000 O   0  0
   19.9700   -6.0660    0.0000 O   0  0
   22.1140   -7.3040    0.0000 P   0  0
   22.5260   -6.5890    0.0000 O   0  0
   21.7010   -8.0180    0.0000 O   0  5
   22.8280   -7.7160    0.0000 O   0  0
   23.5420   -7.3040    0.0000 C   0  0
   24.2570   -7.7160    0.0000 C   0  0
   24.9710   -7.3040    0.0000 N   0  3
   25.3840   -8.0180    0.0000 C   0  0
   25.6860   -6.8910    0.0000 C   0  0
   24.5590   -6.5890    0.0000 C   0  0
   15.6830   -9.3660    0.0000 C   0  0
   14.9690   -9.7780    0.0000 C   0  0
   14.9690  -10.6040    0.0000 C   0  0
   14.2540  -11.0160    0.0000 C   0  0
   13.5400  -10.6040    0.0000 C   0  0
   12.8250  -11.0160    0.0000 C   0  0
   12.1110  -10.6040    0.0000 C   0  0
   12.1110   -9.7780    0.0000 C   0  0
   11.3960   -9.3660    0.0000 C   0  0
   11.3960   -8.5410    0.0000 C   0  0
   12.1110   -8.1290    0.0000 C   0  0
   12.1110   -7.3040    0.0000 C   0  0
   12.8250   -6.8910    0.0000 C   0  0
   13.5400   -7.3040    0.0000 C   0  0
   14.2540   -6.8910    0.0000 C   0  0
   14.9690   -7.3040    0.0000 C   0  0
   15.6830   -6.8910    0.0000 C   0  0
   16.3980   -7.3040    0.0000 C   0  0
   17.1120   -6.8910    0.0000 C   0  0
   17.8270   -7.3040    0.0000 C   0  0
   17.8270   -8.1290    0.0000 O   0  0
   19.9700   -3.5910    0.0000 C   0  0
   19.9700   -4.4160    0.0000 C   0  0
   19.2560   -4.8280    0.0000 C   0  0
   18.5410   -4.4160    0.0000 C   0  0
   18.5410   -3.5910    0.0000 C   0  0
   17.8270   -3.1780    0.0000 C   0  0
   17.8270   -2.3540    0.0000 C   0  0
   18.5410   -1.9410    0.0000 C   0  0
   18.5410   -1.1160    0.0000 C   0  0
   19.2560   -0.7040    0.0000 C   0  0
   19.9700   -1.1160    0.0000 C   0  0
   20.6850   -0.7040    0.0000 C   0  0
   21.3990   -1.1160    0.0000 C   0  0
   21.3990   -1.9410    0.0000 C   0  0
   22.1140   -2.3540    0.0000 C   0  0
   22.1140   -3.1780    0.0000 C   0  0
   21.3990   -3.5910    0.0000 C   0  0
   21.3990   -4.4160    0.0000 C   0  0
   20.6850   -4.8280    0.0000 C   0  0
   20.6850   -5.6540    0.0000 C   0  0
   21.3990   -6.0660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08478

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15154

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.6430  -10.9700    0.0000 C   0  0
   29.6430  -11.7950    0.0000 C   0  0  1  0  0  0
   28.9290  -12.2070    0.0000 C   0  0
   30.3580  -10.5570    0.0000 O   0  0
   28.2140  -11.7950    0.0000 O   0  0
   30.3580  -12.2070    0.0000 O   0  0
   30.3580   -9.7320    0.0000 P   0  0
   29.5330   -9.7320    0.0000 O   0  0
   31.1830   -9.7320    0.0000 O   0  5
   30.3580   -8.9070    0.0000 O   0  0
   31.0720   -8.4950    0.0000 C   0  0
   31.0720   -7.6700    0.0000 C   0  0
   31.7870   -7.2570    0.0000 N   0  3
   32.1990   -7.9720    0.0000 C   0  0
   31.3740   -6.5430    0.0000 C   0  0
   32.5010   -6.8450    0.0000 C   0  0
   25.3560  -14.2700    0.0000 C   0  0
   24.6420  -14.6820    0.0000 C   0  0
   24.6420  -15.5070    0.0000 C   0  0
   23.9270  -15.9200    0.0000 C   0  0
   23.2130  -15.5070    0.0000 C   0  0
   22.4980  -15.9200    0.0000 C   0  0
   21.7840  -15.5070    0.0000 C   0  0
   21.7840  -14.6820    0.0000 C   0  0
   21.0700  -14.2700    0.0000 C   0  0
   21.0700  -13.4450    0.0000 C   0  0
   21.7840  -13.0320    0.0000 C   0  0
   21.7840  -12.2070    0.0000 C   0  0
   22.4980  -11.7950    0.0000 C   0  0
   23.2130  -12.2070    0.0000 C   0  0
   23.9270  -11.7950    0.0000 C   0  0
   24.6420  -12.2070    0.0000 C   0  0
   25.3560  -11.7950    0.0000 C   0  0
   26.0710  -12.2070    0.0000 C   0  0
   26.7850  -11.7950    0.0000 C   0  0
   27.5000  -12.2070    0.0000 C   0  0
   27.5000  -13.0320    0.0000 O   0  0
   46.0760  -12.2070    0.0000 C   0  0
   45.3620  -11.7950    0.0000 C   0  0
   44.6470  -12.2070    0.0000 C   0  0
   43.9330  -11.7950    0.0000 C   0  0
   43.2180  -12.2070    0.0000 C   0  0
   42.5040  -11.7950    0.0000 C   0  0
   41.7890  -12.2070    0.0000 C   0  0
   41.0750  -11.7950    0.0000 C   0  0
   40.3600  -12.2070    0.0000 C   0  0
   39.6460  -11.7950    0.0000 C   0  0
   38.9310  -12.2070    0.0000 C   0  0
   38.2170  -11.7950    0.0000 C   0  0
   37.5020  -12.2070    0.0000 C   0  0
   36.7880  -11.7950    0.0000 C   0  0
   36.0730  -12.2070    0.0000 C   0  0
   35.3590  -11.7950    0.0000 C   0  0
   34.6440  -12.2070    0.0000 C   0  0
   33.9300  -11.7950    0.0000 C   0  0
   33.2160  -12.2070    0.0000 C   0  0
   32.5010  -11.7950    0.0000 C   0  0
   31.7870  -12.2070    0.0000 C   0  0
   31.0720  -11.7950    0.0000 C   0  0
   31.0720  -10.9700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:0)

> <Source_Id>
HMDB08479

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15155

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   33.7330   -6.4760    0.0000 C   0  0
   33.7330   -5.6510    0.0000 C   0  0  1  0  0  0
   33.0190   -5.2380    0.0000 C   0  0
   33.0190   -6.8880    0.0000 O   0  0
   32.3040   -5.6510    0.0000 O   0  0
   34.4480   -5.2380    0.0000 O   0  0
   33.0190   -7.7130    0.0000 P   0  0
   33.8440   -7.7130    0.0000 O   0  0
   32.1940   -7.7130    0.0000 O   0  5
   33.0190   -8.5380    0.0000 O   0  0
   32.3040   -8.9510    0.0000 C   0  0
   32.3040   -9.7760    0.0000 C   0  0
   31.5900  -10.1880    0.0000 N   0  3
   31.1780   -9.4740    0.0000 C   0  0
   32.0020  -10.9020    0.0000 C   0  0
   30.8760  -10.6010    0.0000 C   0  0
   30.8760   -8.1260    0.0000 C   0  0
   31.5900   -7.7130    0.0000 C   0  0
   31.5900   -6.8880    0.0000 C   0  0
   30.8760   -6.4760    0.0000 C   0  0
   30.1610   -6.8880    0.0000 C   0  0
   30.1610   -7.7130    0.0000 C   0  0
   29.4470   -8.1260    0.0000 C   0  0
   28.7320   -7.7130    0.0000 C   0  0
   28.0180   -8.1260    0.0000 C   0  0
   27.3030   -7.7130    0.0000 C   0  0
   27.3030   -6.8880    0.0000 C   0  0
   26.5890   -6.4760    0.0000 C   0  0
   26.5890   -5.6510    0.0000 C   0  0
   27.3030   -5.2380    0.0000 C   0  0
   28.0180   -5.6510    0.0000 C   0  0
   28.7320   -5.2380    0.0000 C   0  0
   29.4470   -5.6510    0.0000 C   0  0
   30.1610   -5.2380    0.0000 C   0  0
   30.8760   -5.6510    0.0000 C   0  0
   31.5900   -5.2380    0.0000 C   0  0
   31.5900   -4.4130    0.0000 O   0  0
   41.5930   -0.2880    0.0000 C   0  0
   42.3070   -0.7010    0.0000 C   0  0
   42.3070   -1.5260    0.0000 C   0  0
   43.0220   -1.9380    0.0000 C   0  0
   43.0220   -2.7630    0.0000 C   0  0
   43.7360   -3.1760    0.0000 C   0  0
   43.7360   -4.0010    0.0000 C   0  0
   44.4500   -4.4130    0.0000 C   0  0
   44.4500   -5.2380    0.0000 C   0  0
   43.7360   -5.6510    0.0000 C   0  0
   43.0220   -5.2380    0.0000 C   0  0
   42.3070   -5.6510    0.0000 C   0  0
   41.5930   -5.2380    0.0000 C   0  0
   40.8780   -5.6510    0.0000 C   0  0
   40.1640   -5.2380    0.0000 C   0  0
   39.4490   -5.6510    0.0000 C   0  0
   38.7350   -5.2380    0.0000 C   0  0
   38.0200   -5.6510    0.0000 C   0  0
   37.3060   -5.2380    0.0000 C   0  0
   36.5910   -5.6510    0.0000 C   0  0
   35.8770   -5.2380    0.0000 C   0  0
   35.1620   -5.6510    0.0000 C   0  0
   35.1620   -6.4760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:1(13Z))

> <Source_Id>
HMDB08480

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15156

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   32.1010   -6.4660    0.0000 C   0  0
   32.1010   -5.6410    0.0000 C   0  0  1  0  0  0
   31.3870   -5.2280    0.0000 C   0  0
   31.3870   -6.8780    0.0000 O   0  0
   30.6720   -5.6410    0.0000 O   0  0
   32.8160   -5.2280    0.0000 O   0  0
   31.3870   -7.7040    0.0000 P   0  0
   32.2120   -7.7040    0.0000 O   0  0
   30.5620   -7.7040    0.0000 O   0  5
   31.3870   -8.5280    0.0000 O   0  0
   30.6720   -8.9410    0.0000 C   0  0
   30.6720   -9.7660    0.0000 C   0  0
   29.9580  -10.1780    0.0000 N   0  3
   29.5450   -9.4640    0.0000 C   0  0
   30.3700  -10.8930    0.0000 C   0  0
   29.2430  -10.5910    0.0000 C   0  0
   29.2430   -8.1160    0.0000 C   0  0
   29.9580   -7.7040    0.0000 C   0  0
   29.9580   -6.8780    0.0000 C   0  0
   29.2430   -6.4660    0.0000 C   0  0
   28.5290   -6.8780    0.0000 C   0  0
   28.5290   -7.7040    0.0000 C   0  0
   27.8140   -8.1160    0.0000 C   0  0
   27.1000   -7.7040    0.0000 C   0  0
   26.3850   -8.1160    0.0000 C   0  0
   25.6710   -7.7040    0.0000 C   0  0
   25.6710   -6.8780    0.0000 C   0  0
   24.9560   -6.4660    0.0000 C   0  0
   24.9560   -5.6410    0.0000 C   0  0
   25.6710   -5.2280    0.0000 C   0  0
   26.3850   -5.6410    0.0000 C   0  0
   27.1000   -5.2280    0.0000 C   0  0
   27.8140   -5.6410    0.0000 C   0  0
   28.5290   -5.2280    0.0000 C   0  0
   29.2430   -5.6410    0.0000 C   0  0
   29.9580   -5.2280    0.0000 C   0  0
   29.9580   -4.4040    0.0000 O   0  0
   39.9600   -2.7540    0.0000 C   0  0
   40.6750   -3.1660    0.0000 C   0  0
   41.3890   -2.7540    0.0000 C   0  0
   42.1040   -3.1660    0.0000 C   0  0
   42.8180   -2.7540    0.0000 C   0  0
   43.5330   -3.1660    0.0000 C   0  0
   43.5330   -3.9910    0.0000 C   0  0
   42.8180   -4.4040    0.0000 C   0  0
   42.8180   -5.2280    0.0000 C   0  0
   42.1040   -5.6410    0.0000 C   0  0
   41.3890   -5.2280    0.0000 C   0  0
   40.6750   -5.6410    0.0000 C   0  0
   39.9600   -5.2280    0.0000 C   0  0
   39.2460   -5.6410    0.0000 C   0  0
   38.5310   -5.2280    0.0000 C   0  0
   37.8170   -5.6410    0.0000 C   0  0
   37.1020   -5.2280    0.0000 C   0  0
   36.3880   -5.6410    0.0000 C   0  0
   35.6730   -5.2280    0.0000 C   0  0
   34.9590   -5.6410    0.0000 C   0  0
   34.2440   -5.2280    0.0000 C   0  0
   33.5300   -5.6410    0.0000 C   0  0
   33.5300   -6.4660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08481

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15157

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   31.3320   -7.1960    0.0000 C   0  0
   31.3320   -6.3710    0.0000 C   0  0  1  0  0  0
   30.6170   -5.9590    0.0000 C   0  0
   30.6170   -7.6090    0.0000 O   0  0
   29.9030   -6.3710    0.0000 O   0  0
   32.0460   -5.9590    0.0000 O   0  0
   30.6170   -8.4340    0.0000 P   0  0
   31.4420   -8.4340    0.0000 O   0  0
   29.7920   -8.4340    0.0000 O   0  5
   30.6170   -9.2590    0.0000 O   0  0
   29.9030   -9.6710    0.0000 C   0  0
   29.9030  -10.4960    0.0000 C   0  0
   29.1880  -10.9090    0.0000 N   0  3
   28.7760  -10.1940    0.0000 C   0  0
   29.6010  -11.6230    0.0000 C   0  0
   28.4740  -11.3210    0.0000 C   0  0
   28.4740   -8.8460    0.0000 C   0  0
   29.1880   -8.4340    0.0000 C   0  0
   29.1880   -7.6090    0.0000 C   0  0
   28.4740   -7.1960    0.0000 C   0  0
   27.7590   -7.6090    0.0000 C   0  0
   27.7590   -8.4340    0.0000 C   0  0
   27.0450   -8.8460    0.0000 C   0  0
   26.3300   -8.4340    0.0000 C   0  0
   25.6160   -8.8460    0.0000 C   0  0
   24.9020   -8.4340    0.0000 C   0  0
   24.9020   -7.6090    0.0000 C   0  0
   24.1870   -7.1960    0.0000 C   0  0
   24.1870   -6.3710    0.0000 C   0  0
   24.9020   -5.9590    0.0000 C   0  0
   25.6160   -6.3710    0.0000 C   0  0
   26.3300   -5.9590    0.0000 C   0  0
   27.0450   -6.3710    0.0000 C   0  0
   27.7590   -5.9590    0.0000 C   0  0
   28.4740   -6.3710    0.0000 C   0  0
   29.1880   -5.9590    0.0000 C   0  0
   29.1880   -5.1340    0.0000 O   0  0
   37.0480   -4.7210    0.0000 C   0  0
   36.3330   -5.1340    0.0000 C   0  0
   35.6190   -4.7210    0.0000 C   0  0
   35.6190   -3.8960    0.0000 C   0  0
   34.9040   -3.4840    0.0000 C   0  0
   34.9040   -2.6590    0.0000 C   0  0
   35.6190   -2.2460    0.0000 C   0  0
   36.3330   -2.6590    0.0000 C   0  0
   37.0480   -2.2460    0.0000 C   0  0
   37.7620   -2.6590    0.0000 C   0  0
   37.7620   -3.4840    0.0000 C   0  0
   38.4760   -3.8960    0.0000 C   0  0
   38.4760   -4.7210    0.0000 C   0  0
   37.7620   -5.1340    0.0000 C   0  0
   37.7620   -5.9590    0.0000 C   0  0
   37.0480   -6.3710    0.0000 C   0  0
   36.3330   -5.9590    0.0000 C   0  0
   35.6190   -6.3710    0.0000 C   0  0
   34.9040   -5.9590    0.0000 C   0  0
   34.1900   -6.3710    0.0000 C   0  0
   33.4750   -5.9590    0.0000 C   0  0
   32.7610   -6.3710    0.0000 C   0  0
   32.7610   -7.1960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08482

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15158

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   22.0530   -8.1870    0.0000 C   0  0
   21.3390   -7.7750    0.0000 C   0  0  1  0  0  0
   20.6240   -8.1870    0.0000 C   0  0
   22.7680   -7.7750    0.0000 O   0  0
   19.9100   -7.7750    0.0000 O   0  0
   21.3390   -6.9500    0.0000 O   0  0
   23.4820   -8.1870    0.0000 P   0  0
   23.8950   -7.4730    0.0000 O   0  0
   23.0700   -8.9020    0.0000 O   0  5
   24.1970   -8.6000    0.0000 O   0  0
   24.9110   -8.1870    0.0000 C   0  0
   25.6260   -8.6000    0.0000 C   0  0
   26.3400   -8.1870    0.0000 N   0  3
   26.7530   -8.9020    0.0000 C   0  0
   27.0550   -7.7750    0.0000 C   0  0
   25.9280   -7.4730    0.0000 C   0  0
   17.0520  -10.2500    0.0000 C   0  0
   16.3380  -10.6620    0.0000 C   0  0
   16.3380  -11.4870    0.0000 C   0  0
   15.6230  -11.9000    0.0000 C   0  0
   14.9090  -11.4870    0.0000 C   0  0
   14.1940  -11.9000    0.0000 C   0  0
   13.4800  -11.4870    0.0000 C   0  0
   13.4800  -10.6620    0.0000 C   0  0
   12.7650  -10.2500    0.0000 C   0  0
   12.7650   -9.4250    0.0000 C   0  0
   13.4800   -9.0120    0.0000 C   0  0
   13.4800   -8.1870    0.0000 C   0  0
   14.1940   -7.7750    0.0000 C   0  0
   14.9090   -8.1870    0.0000 C   0  0
   15.6230   -7.7750    0.0000 C   0  0
   16.3380   -8.1870    0.0000 C   0  0
   17.0520   -7.7750    0.0000 C   0  0
   17.7660   -8.1870    0.0000 C   0  0
   18.4810   -7.7750    0.0000 C   0  0
   19.1960   -8.1870    0.0000 C   0  0
   19.1960   -9.0120    0.0000 O   0  0
   17.0520   -2.0000    0.0000 C   0  0
   17.7660   -1.5870    0.0000 C   0  0
   17.7660   -0.7620    0.0000 C   0  0
   18.4810   -0.3500    0.0000 C   0  0
   18.4810    0.4750    0.0000 C   0  0
   19.1960    0.8880    0.0000 C   0  0
   19.9100    0.4750    0.0000 C   0  0
   19.9100   -0.3500    0.0000 C   0  0
   20.6240   -0.7620    0.0000 C   0  0
   20.6240   -1.5870    0.0000 C   0  0
   19.9100   -2.0000    0.0000 C   0  0
   19.9100   -2.8250    0.0000 C   0  0
   19.1960   -3.2370    0.0000 C   0  0
   18.4810   -2.8250    0.0000 C   0  0
   17.7660   -3.2370    0.0000 C   0  0
   17.7660   -4.0620    0.0000 C   0  0
   18.4810   -4.4750    0.0000 C   0  0
   19.1960   -4.0620    0.0000 C   0  0
   19.9100   -4.4750    0.0000 C   0  0
   19.9100   -5.3000    0.0000 C   0  0
   20.6240   -5.7120    0.0000 C   0  0
   20.6240   -6.5370    0.0000 C   0  0
   19.9100   -6.9500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08483

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15159

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   31.3530   -6.7300    0.0000 C   0  0
   31.3530   -5.9050    0.0000 C   0  0  1  0  0  0
   30.6380   -5.4920    0.0000 C   0  0
   30.6380   -7.1420    0.0000 O   0  0
   29.9240   -5.9050    0.0000 O   0  0
   32.0670   -5.4920    0.0000 O   0  0
   30.6380   -7.9670    0.0000 P   0  0
   31.4630   -7.9670    0.0000 O   0  0
   29.8130   -7.9670    0.0000 O   0  5
   30.6380   -8.7920    0.0000 O   0  0
   29.9240   -9.2050    0.0000 C   0  0
   29.9240  -10.0300    0.0000 C   0  0
   29.2090  -10.4420    0.0000 N   0  3
   28.7970   -9.7280    0.0000 C   0  0
   29.6220  -11.1570    0.0000 C   0  0
   28.4950  -10.8550    0.0000 C   0  0
   28.4950   -8.3800    0.0000 C   0  0
   29.2090   -7.9670    0.0000 C   0  0
   29.2090   -7.1420    0.0000 C   0  0
   28.4950   -6.7300    0.0000 C   0  0
   27.7800   -7.1420    0.0000 C   0  0
   27.7800   -7.9670    0.0000 C   0  0
   27.0660   -8.3800    0.0000 C   0  0
   26.3510   -7.9670    0.0000 C   0  0
   25.6370   -8.3800    0.0000 C   0  0
   24.9220   -7.9670    0.0000 C   0  0
   24.9220   -7.1420    0.0000 C   0  0
   24.2080   -6.7300    0.0000 C   0  0
   24.2080   -5.9050    0.0000 C   0  0
   24.9220   -5.4920    0.0000 C   0  0
   25.6370   -5.9050    0.0000 C   0  0
   26.3510   -5.4920    0.0000 C   0  0
   27.0660   -5.9050    0.0000 C   0  0
   27.7800   -5.4920    0.0000 C   0  0
   28.4950   -5.9050    0.0000 C   0  0
   29.2090   -5.4920    0.0000 C   0  0
   29.2090   -4.6670    0.0000 O   0  0
   35.6400   -4.2550    0.0000 C   0  0
   34.9250   -4.6670    0.0000 C   0  0
   34.2110   -4.2550    0.0000 C   0  0
   34.2110   -3.4300    0.0000 C   0  0
   34.9250   -3.0170    0.0000 C   0  0
   34.9250   -2.1920    0.0000 C   0  0
   35.6400   -1.7800    0.0000 C   0  0
   36.3540   -2.1920    0.0000 C   0  0
   37.0680   -1.7800    0.0000 C   0  0
   37.7830   -2.1920    0.0000 C   0  0
   37.7830   -3.0170    0.0000 C   0  0
   38.4970   -3.4300    0.0000 C   0  0
   38.4970   -4.2550    0.0000 C   0  0
   37.7830   -4.6670    0.0000 C   0  0
   37.7830   -5.4920    0.0000 C   0  0
   37.0680   -5.9050    0.0000 C   0  0
   36.3540   -5.4920    0.0000 C   0  0
   35.6400   -5.9050    0.0000 C   0  0
   34.9250   -5.4920    0.0000 C   0  0
   34.2110   -5.9050    0.0000 C   0  0
   33.4960   -5.4920    0.0000 C   0  0
   32.7820   -5.9050    0.0000 C   0  0
   32.7820   -6.7300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08484

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15160

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.5320   -7.7420    0.0000 C   0  0
   20.8180   -7.3300    0.0000 C   0  0  1  0  0  0
   20.1030   -7.7420    0.0000 C   0  0
   22.2470   -7.3300    0.0000 O   0  0
   19.3890   -7.3300    0.0000 O   0  0
   20.8180   -6.5050    0.0000 O   0  0
   22.9610   -7.7420    0.0000 P   0  0
   23.3740   -7.0280    0.0000 O   0  0
   22.5490   -8.4570    0.0000 O   0  5
   23.6760   -8.1550    0.0000 O   0  0
   24.3900   -7.7420    0.0000 C   0  0
   25.1050   -8.1550    0.0000 C   0  0
   25.8190   -7.7420    0.0000 N   0  3
   26.2320   -8.4570    0.0000 C   0  0
   26.5340   -7.3300    0.0000 C   0  0
   25.4070   -7.0280    0.0000 C   0  0
   16.5310   -9.8050    0.0000 C   0  0
   15.8160  -10.2170    0.0000 C   0  0
   15.8160  -11.0420    0.0000 C   0  0
   15.1020  -11.4550    0.0000 C   0  0
   14.3880  -11.0420    0.0000 C   0  0
   13.6730  -11.4550    0.0000 C   0  0
   12.9590  -11.0420    0.0000 C   0  0
   12.9590  -10.2170    0.0000 C   0  0
   12.2440   -9.8050    0.0000 C   0  0
   12.2440   -8.9800    0.0000 C   0  0
   12.9590   -8.5670    0.0000 C   0  0
   12.9590   -7.7420    0.0000 C   0  0
   13.6730   -7.3300    0.0000 C   0  0
   14.3880   -7.7420    0.0000 C   0  0
   15.1020   -7.3300    0.0000 C   0  0
   15.8160   -7.7420    0.0000 C   0  0
   16.5310   -7.3300    0.0000 C   0  0
   17.2460   -7.7420    0.0000 C   0  0
   17.9600   -7.3300    0.0000 C   0  0
   18.6740   -7.7420    0.0000 C   0  0
   18.6740   -8.5670    0.0000 O   0  0
   15.8160   -0.3170    0.0000 C   0  0
   16.5310    0.0950    0.0000 C   0  0
   16.5310    0.9200    0.0000 C   0  0
   17.2460    1.3330    0.0000 C   0  0
   17.9600    0.9200    0.0000 C   0  0
   18.6740    1.3330    0.0000 C   0  0
   19.3890    0.9200    0.0000 C   0  0
   19.3890    0.0950    0.0000 C   0  0
   20.1030   -0.3170    0.0000 C   0  0
   20.1030   -1.1420    0.0000 C   0  0
   19.3890   -1.5550    0.0000 C   0  0
   19.3890   -2.3800    0.0000 C   0  0
   18.6740   -2.7920    0.0000 C   0  0
   17.9600   -2.3800    0.0000 C   0  0
   17.2460   -2.7920    0.0000 C   0  0
   17.2460   -3.6170    0.0000 C   0  0
   17.9600   -4.0300    0.0000 C   0  0
   18.6740   -3.6170    0.0000 C   0  0
   19.3890   -4.0300    0.0000 C   0  0
   19.3890   -4.8550    0.0000 C   0  0
   20.1030   -5.2670    0.0000 C   0  0
   20.1030   -6.0920    0.0000 C   0  0
   19.3890   -6.5050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08485

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15161

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   30.1750  -11.6740    0.0000 C   0  0
   30.1750  -12.5000    0.0000 C   0  0  1  0  0  0
   29.4610  -12.9120    0.0000 C   0  0
   30.8900  -11.2620    0.0000 O   0  0
   28.7460  -12.5000    0.0000 O   0  0
   30.8900  -12.9120    0.0000 O   0  0
   30.8900  -10.4370    0.0000 P   0  0
   30.0650  -10.4370    0.0000 O   0  0
   31.7150  -10.4370    0.0000 O   0  5
   30.8900   -9.6120    0.0000 O   0  0
   31.6040   -9.2000    0.0000 C   0  0
   31.6040   -8.3740    0.0000 C   0  0
   32.3190   -7.9620    0.0000 N   0  3
   32.7310   -8.6760    0.0000 C   0  0
   31.9060   -7.2480    0.0000 C   0  0
   33.0330   -7.5500    0.0000 C   0  0
   25.8880  -14.9740    0.0000 C   0  0
   25.1740  -15.3870    0.0000 C   0  0
   25.1740  -16.2120    0.0000 C   0  0
   24.4600  -16.6240    0.0000 C   0  0
   23.7450  -16.2120    0.0000 C   0  0
   23.0310  -16.6240    0.0000 C   0  0
   22.3160  -16.2120    0.0000 C   0  0
   22.3160  -15.3870    0.0000 C   0  0
   21.6020  -14.9740    0.0000 C   0  0
   21.6020  -14.1500    0.0000 C   0  0
   22.3160  -13.7370    0.0000 C   0  0
   22.3160  -12.9120    0.0000 C   0  0
   23.0310  -12.5000    0.0000 C   0  0
   23.7450  -12.9120    0.0000 C   0  0
   24.4600  -12.5000    0.0000 C   0  0
   25.1740  -12.9120    0.0000 C   0  0
   25.8880  -12.5000    0.0000 C   0  0
   26.6030  -12.9120    0.0000 C   0  0
   27.3180  -12.5000    0.0000 C   0  0
   28.0320  -12.9120    0.0000 C   0  0
   28.0320  -13.7370    0.0000 O   0  0
   48.0370  -12.9120    0.0000 C   0  0
   47.3230  -12.5000    0.0000 C   0  0
   46.6080  -12.9120    0.0000 C   0  0
   45.8940  -12.5000    0.0000 C   0  0
   45.1790  -12.9120    0.0000 C   0  0
   44.4650  -12.5000    0.0000 C   0  0
   43.7500  -12.9120    0.0000 C   0  0
   43.0360  -12.5000    0.0000 C   0  0
   42.3210  -12.9120    0.0000 C   0  0
   41.6070  -12.5000    0.0000 C   0  0
   40.8920  -12.9120    0.0000 C   0  0
   40.1780  -12.5000    0.0000 C   0  0
   39.4640  -12.9120    0.0000 C   0  0
   38.7490  -12.5000    0.0000 C   0  0
   38.0350  -12.9120    0.0000 C   0  0
   37.3200  -12.5000    0.0000 C   0  0
   36.6060  -12.9120    0.0000 C   0  0
   35.8910  -12.5000    0.0000 C   0  0
   35.1770  -12.9120    0.0000 C   0  0
   34.4620  -12.5000    0.0000 C   0  0
   33.7480  -12.9120    0.0000 C   0  0
   33.0330  -12.5000    0.0000 C   0  0
   32.3190  -12.9120    0.0000 C   0  0
   31.6040  -12.5000    0.0000 C   0  0
   31.6040  -11.6740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/24:0)

> <Source_Id>
HMDB08486

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15162

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   29.2420   -5.6980    0.0000 C   0  0
   29.2420   -4.8730    0.0000 C   0  0  1  0  0  0
   28.5280   -4.4600    0.0000 C   0  0
   28.5280   -6.1100    0.0000 O   0  0
   27.8130   -4.8730    0.0000 O   0  0
   29.9570   -4.4600    0.0000 O   0  0
   28.5280   -6.9350    0.0000 P   0  0
   29.3530   -6.9350    0.0000 O   0  0
   27.7030   -6.9350    0.0000 O   0  5
   28.5280   -7.7600    0.0000 O   0  0
   27.8130   -8.1730    0.0000 C   0  0
   27.8130   -8.9980    0.0000 C   0  0
   27.0990   -9.4100    0.0000 N   0  3
   26.6860   -8.6960    0.0000 C   0  0
   27.5110  -10.1250    0.0000 C   0  0
   26.3840   -9.8230    0.0000 C   0  0
   26.3840   -7.3480    0.0000 C   0  0
   27.0990   -6.9350    0.0000 C   0  0
   27.0990   -6.1100    0.0000 C   0  0
   26.3840   -5.6980    0.0000 C   0  0
   25.6700   -6.1100    0.0000 C   0  0
   25.6700   -6.9350    0.0000 C   0  0
   24.9550   -7.3480    0.0000 C   0  0
   24.2410   -6.9350    0.0000 C   0  0
   23.5260   -7.3480    0.0000 C   0  0
   22.8120   -6.9350    0.0000 C   0  0
   22.8120   -6.1100    0.0000 C   0  0
   22.0980   -5.6980    0.0000 C   0  0
   22.0980   -4.8730    0.0000 C   0  0
   22.8120   -4.4600    0.0000 C   0  0
   23.5260   -4.8730    0.0000 C   0  0
   24.2410   -4.4600    0.0000 C   0  0
   24.9550   -4.8730    0.0000 C   0  0
   25.6700   -4.4600    0.0000 C   0  0
   26.3840   -4.8730    0.0000 C   0  0
   27.0990   -4.4600    0.0000 C   0  0
   27.0990   -3.6350    0.0000 O   0  0
   38.5300    0.4900    0.0000 C   0  0
   39.2450    0.0770    0.0000 C   0  0
   39.2450   -0.7480    0.0000 C   0  0
   39.9590   -1.1600    0.0000 C   0  0
   39.9590   -1.9850    0.0000 C   0  0
   40.6740   -2.3980    0.0000 C   0  0
   40.6740   -3.2230    0.0000 C   0  0
   41.3880   -3.6350    0.0000 C   0  0
   41.3880   -4.4600    0.0000 C   0  0
   40.6740   -4.8730    0.0000 C   0  0
   39.9590   -4.4600    0.0000 C   0  0
   39.2450   -4.8730    0.0000 C   0  0
   38.5300   -4.4600    0.0000 C   0  0
   37.8160   -4.8730    0.0000 C   0  0
   37.1010   -4.4600    0.0000 C   0  0
   36.3870   -4.8730    0.0000 C   0  0
   35.6720   -4.4600    0.0000 C   0  0
   34.9580   -4.8730    0.0000 C   0  0
   34.2440   -4.4600    0.0000 C   0  0
   33.5290   -4.8730    0.0000 C   0  0
   32.8140   -4.4600    0.0000 C   0  0
   32.1000   -4.8730    0.0000 C   0  0
   31.3860   -4.4600    0.0000 C   0  0
   30.6710   -4.8730    0.0000 C   0  0
   30.6710   -5.6980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/24:1(15Z))

> <Source_Id>
HMDB08487

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15163

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   20.4050   -4.7150    0.0000 C   0  0
   19.6900   -4.3020    0.0000 C   0  0
   18.9760   -4.7150    0.0000 C   0  0
   21.1190   -4.3020    0.0000 O   0  0
   18.2610   -4.3020    0.0000 O   0  0
   19.6900   -3.4770    0.0000 O   0  0
   21.8340   -4.7150    0.0000 P   0  0
   22.2460   -4.0000    0.0000 O   0  0
   21.4210   -5.4290    0.0000 O   0  5
   22.5480   -5.1270    0.0000 O   0  0
   23.2630   -4.7150    0.0000 C   0  0
   23.9770   -5.1270    0.0000 C   0  0
   24.6920   -4.7150    0.0000 N   0  3
   25.1040   -5.4290    0.0000 C   0  0
   25.4060   -4.3020    0.0000 C   0  0
   24.2790   -4.0000    0.0000 C   0  0
   15.4040   -6.7770    0.0000 C   0  0
   14.6890   -7.1900    0.0000 C   0  0
   14.6890   -8.0150    0.0000 C   0  0
   13.9740   -8.4270    0.0000 C   0  0
   13.2600   -8.0150    0.0000 C   0  0
   12.5460   -8.4270    0.0000 C   0  0
   11.8310   -8.0150    0.0000 C   0  0
   11.8310   -7.1900    0.0000 C   0  0
   11.1170   -6.7770    0.0000 C   0  0
   11.1170   -5.9520    0.0000 C   0  0
   11.8310   -5.5400    0.0000 C   0  0
   11.8310   -4.7150    0.0000 C   0  0
   12.5460   -4.3020    0.0000 C   0  0
   13.2600   -4.7150    0.0000 C   0  0
   13.9740   -4.3020    0.0000 C   0  0
   14.6890   -4.7150    0.0000 C   0  0
   15.4040   -4.3020    0.0000 C   0  0
   16.1180   -4.7150    0.0000 C   0  0
   16.8320   -4.3020    0.0000 C   0  0
   17.5470   -4.7150    0.0000 C   0  0
   17.5470   -5.5400    0.0000 O   0  0
   18.9760   -3.0650    0.0000 C   0  0
   18.9760   -2.2400    0.0000 C   0  0
   19.6900   -1.8270    0.0000 C   0  0
   20.4050   -2.2400    0.0000 C   0  0
   21.1190   -1.8270    0.0000 C   0  0
   21.8340   -2.2400    0.0000 C   0  0
   22.5480   -1.8270    0.0000 C   0  0
   23.2630   -2.2400    0.0000 C   0  0
   23.9770   -1.8270    0.0000 C   0  0
   24.6920   -2.2400    0.0000 C   0  0
   25.4060   -1.8270    0.0000 C   0  0
   26.1200   -2.2400    0.0000 C   0  0
   26.8350   -1.8270    0.0000 C   0  0
   27.5500   -2.2400    0.0000 C   0  0
   28.2640   -1.8270    0.0000 C   0  0
   28.9780   -2.2400    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/dm16:0)

> <Source_Id>
HMDB08488

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15164

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.8210   -5.5500    0.0000 C   0  0
   19.1060   -5.1370    0.0000 C   0  0
   18.3920   -5.5500    0.0000 C   0  0
   20.5350   -5.1370    0.0000 O   0  0
   17.6770   -5.1370    0.0000 O   0  0
   19.1060   -4.3120    0.0000 O   0  0
   21.2500   -5.5500    0.0000 P   0  0
   21.6620   -4.8350    0.0000 O   0  0
   20.8370   -6.2640    0.0000 O   0  5
   21.9640   -5.9620    0.0000 O   0  0
   22.6790   -5.5500    0.0000 C   0  0
   23.3930   -5.9620    0.0000 C   0  0
   24.1080   -5.5500    0.0000 N   0  3
   24.5200   -6.2640    0.0000 C   0  0
   24.8220   -5.1370    0.0000 C   0  0
   23.6950   -4.8350    0.0000 C   0  0
   14.8190   -7.6120    0.0000 C   0  0
   14.1050   -8.0250    0.0000 C   0  0
   14.1050   -8.8500    0.0000 C   0  0
   13.3900   -9.2620    0.0000 C   0  0
   12.6760   -8.8500    0.0000 C   0  0
   11.9620   -9.2620    0.0000 C   0  0
   11.2470   -8.8500    0.0000 C   0  0
   11.2470   -8.0250    0.0000 C   0  0
   10.5320   -7.6120    0.0000 C   0  0
   10.5320   -6.7870    0.0000 C   0  0
   11.2470   -6.3750    0.0000 C   0  0
   11.2470   -5.5500    0.0000 C   0  0
   11.9620   -5.1370    0.0000 C   0  0
   12.6760   -5.5500    0.0000 C   0  0
   13.3900   -5.1370    0.0000 C   0  0
   14.1050   -5.5500    0.0000 C   0  0
   14.8190   -5.1370    0.0000 C   0  0
   15.5340   -5.5500    0.0000 C   0  0
   16.2480   -5.1370    0.0000 C   0  0
   16.9630   -5.5500    0.0000 C   0  0
   16.9630   -6.3750    0.0000 O   0  0
   18.3920   -3.9000    0.0000 C   0  0
   18.3920   -3.0750    0.0000 C   0  0
   19.1060   -2.6620    0.0000 C   0  0
   19.8210   -3.0750    0.0000 C   0  0
   20.5350   -2.6620    0.0000 C   0  0
   21.2500   -3.0750    0.0000 C   0  0
   21.9640   -2.6620    0.0000 C   0  0
   22.6790   -3.0750    0.0000 C   0  0
   23.3930   -2.6620    0.0000 C   0  0
   24.1080   -3.0750    0.0000 C   0  0
   24.8220   -2.6620    0.0000 C   0  0
   25.5360   -3.0750    0.0000 C   0  0
   26.2510   -2.6620    0.0000 C   0  0
   26.9650   -3.0750    0.0000 C   0  0
   27.6800   -2.6620    0.0000 C   0  0
   28.3940   -3.0750    0.0000 C   0  0
   29.1090   -2.6620    0.0000 C   0  0
   29.8230   -3.0750    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/dm18:0)

> <Source_Id>
HMDB08489

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15165

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.5220   -7.5850    0.0000 C   0  0
   15.8070   -7.1730    0.0000 C   0  0
   15.0930   -7.5850    0.0000 C   0  0
   17.2360   -7.1730    0.0000 O   0  0
   14.3780   -7.1730    0.0000 O   0  0
   15.8070   -6.3480    0.0000 O   0  0
   17.9510   -7.5850    0.0000 P   0  0
   18.3630   -6.8710    0.0000 O   0  0
   17.5380   -8.3000    0.0000 O   0  5
   18.6650   -7.9980    0.0000 O   0  0
   19.3800   -7.5850    0.0000 C   0  0
   20.0940   -7.9980    0.0000 C   0  0
   20.8080   -7.5850    0.0000 N   0  3
   21.2210   -8.3000    0.0000 C   0  0
   21.5230   -7.1730    0.0000 C   0  0
   20.3960   -6.8710    0.0000 C   0  0
   11.5200   -9.6480    0.0000 C   0  0
   10.8060  -10.0600    0.0000 C   0  0
   10.8060  -10.8850    0.0000 C   0  0
   10.0920  -11.2980    0.0000 C   0  0
    9.3770  -10.8850    0.0000 C   0  0
    8.6620  -11.2980    0.0000 C   0  0
    7.9480  -10.8850    0.0000 C   0  0
    7.9480  -10.0600    0.0000 C   0  0
    7.2340   -9.6480    0.0000 C   0  0
    7.2340   -8.8230    0.0000 C   0  0
    7.9480   -8.4100    0.0000 C   0  0
    7.9480   -7.5850    0.0000 C   0  0
    8.6620   -7.1730    0.0000 C   0  0
    9.3770   -7.5850    0.0000 C   0  0
   10.0920   -7.1730    0.0000 C   0  0
   10.8060   -7.5850    0.0000 C   0  0
   11.5200   -7.1730    0.0000 C   0  0
   12.2350   -7.5850    0.0000 C   0  0
   12.9490   -7.1730    0.0000 C   0  0
   13.6640   -7.5850    0.0000 C   0  0
   13.6640   -8.4100    0.0000 O   0  0
   15.0930   -5.9350    0.0000 C   0  0
   15.0930   -5.1100    0.0000 C   0  0
   15.8070   -4.6980    0.0000 C   0  0
   15.8070   -3.8730    0.0000 C   0  0
   16.5220   -3.4600    0.0000 C   0  0
   16.5220   -2.6350    0.0000 C   0  0
   17.2360   -2.2230    0.0000 C   0  0
   17.2360   -1.3980    0.0000 C   0  0
   17.9510   -0.9850    0.0000 C   0  0
   17.9510   -0.1600    0.0000 C   0  0
   18.6650    0.2520    0.0000 C   0  0
   19.3800   -0.1600    0.0000 C   0  0
   19.3800   -0.9850    0.0000 C   0  0
   18.6650   -1.3980    0.0000 C   0  0
   18.6650   -2.2230    0.0000 C   0  0
   17.9510   -2.6350    0.0000 C   0  0
   17.9510   -3.4600    0.0000 C   0  0
   17.2360   -3.8730    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Source_Id>
HMDB08490

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15166

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   21.3740   -6.3430    0.0000 C   0  0
   20.6600   -5.9310    0.0000 C   0  0
   19.9450   -6.3430    0.0000 C   0  0
   22.0890   -5.9310    0.0000 O   0  0
   19.2310   -5.9310    0.0000 O   0  0
   20.6600   -5.1060    0.0000 O   0  0
   22.8030   -6.3430    0.0000 P   0  0
   23.2160   -5.6290    0.0000 O   0  0
   22.3910   -7.0580    0.0000 O   0  5
   23.5180   -6.7560    0.0000 O   0  0
   24.2320   -6.3430    0.0000 C   0  0
   24.9470   -6.7560    0.0000 C   0  0
   25.6610   -6.3430    0.0000 N   0  3
   26.0740   -7.0580    0.0000 C   0  0
   26.3760   -5.9310    0.0000 C   0  0
   25.2490   -5.6290    0.0000 C   0  0
   16.3730   -8.4060    0.0000 C   0  0
   15.6580   -8.8180    0.0000 C   0  0
   15.6580   -9.6430    0.0000 C   0  0
   14.9440  -10.0560    0.0000 C   0  0
   14.2300   -9.6430    0.0000 C   0  0
   13.5150  -10.0560    0.0000 C   0  0
   12.8010   -9.6430    0.0000 C   0  0
   12.8010   -8.8180    0.0000 C   0  0
   12.0860   -8.4060    0.0000 C   0  0
   12.0860   -7.5810    0.0000 C   0  0
   12.8010   -7.1680    0.0000 C   0  0
   12.8010   -6.3430    0.0000 C   0  0
   13.5150   -5.9310    0.0000 C   0  0
   14.2300   -6.3430    0.0000 C   0  0
   14.9440   -5.9310    0.0000 C   0  0
   15.6580   -6.3430    0.0000 C   0  0
   16.3730   -5.9310    0.0000 C   0  0
   17.0870   -6.3430    0.0000 C   0  0
   17.8020   -5.9310    0.0000 C   0  0
   18.5160   -6.3430    0.0000 C   0  0
   18.5160   -7.1680    0.0000 O   0  0
   19.9450   -4.6930    0.0000 C   0  0
   19.9450   -3.8680    0.0000 C   0  0
   20.6600   -3.4560    0.0000 C   0  0
   20.6600   -2.6310    0.0000 C   0  0
   21.3740   -2.2180    0.0000 C   0  0
   21.3740   -1.3930    0.0000 C   0  0
   22.0890   -0.9810    0.0000 C   0  0
   22.0890   -0.1560    0.0000 C   0  0
   22.8030    0.2570    0.0000 C   0  0
   23.5180   -0.1560    0.0000 C   0  0
   23.5180   -0.9810    0.0000 C   0  0
   22.8030   -1.3930    0.0000 C   0  0
   22.8030   -2.2180    0.0000 C   0  0
   22.0890   -2.6310    0.0000 C   0  0
   22.0890   -3.4560    0.0000 C   0  0
   21.3740   -3.8680    0.0000 C   0  0
   21.3740   -4.6930    0.0000 C   0  0
   22.0890   -5.1060    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:4(8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Source_Id>
HMDB08491

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:4(8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15167

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   23.4400   -2.6600    0.0000 C   0  0
   22.7250   -3.0730    0.0000 C   0  0  1  0  0  0
   22.7250   -3.8980    0.0000 C   0  0
   24.1540   -3.0730    0.0000 O   0  0
   23.4400   -4.3100    0.0000 O   0  0
   22.0110   -2.6600    0.0000 O   0  0
   24.8690   -2.6600    0.0000 P   0  0
   25.2810   -3.3750    0.0000 O   0  0
   24.4560   -1.9460    0.0000 O   0  5
   25.5830   -2.2480    0.0000 O   0  0
   26.2980   -2.6600    0.0000 C   0  0
   27.0120   -2.2480    0.0000 C   0  0
   27.7260   -2.6600    0.0000 N   0  3
   28.1390   -1.9460    0.0000 C   0  0
   28.4410   -3.0730    0.0000 C   0  0
   27.3140   -3.3750    0.0000 C   0  0
   25.5830   -5.5480    0.0000 C   0  0
   24.8690   -5.1350    0.0000 C   0  0
   24.8690   -4.3100    0.0000 C   0  0
   25.5830   -3.8980    0.0000 C   0  0
   26.2980   -4.3100    0.0000 C   0  0
   27.0120   -3.8980    0.0000 C   0  0
   27.7260   -4.3100    0.0000 C   0  0
   27.7260   -5.1350    0.0000 C   0  0
   28.4410   -5.5480    0.0000 C   0  0
   28.4410   -6.3730    0.0000 C   0  0
   27.7260   -6.7850    0.0000 C   0  0
   27.7260   -7.6100    0.0000 C   0  0
   27.0120   -8.0230    0.0000 C   0  0
   26.2980   -7.6100    0.0000 C   0  0
   25.5830   -8.0230    0.0000 C   0  0
   24.8690   -7.6100    0.0000 C   0  0
   24.8690   -6.7850    0.0000 C   0  0
   24.1540   -6.3730    0.0000 C   0  0
   24.1540   -5.5480    0.0000 C   0  0
   23.4400   -5.1350    0.0000 C   0  0
   22.7250   -5.5480    0.0000 O   0  0
   12.0080   -2.6600    0.0000 C   0  0
   12.7230   -3.0730    0.0000 C   0  0
   13.4370   -2.6600    0.0000 C   0  0
   14.1520   -3.0730    0.0000 C   0  0
   14.8660   -2.6600    0.0000 C   0  0
   15.5800   -3.0730    0.0000 C   0  0
   16.2950   -2.6600    0.0000 C   0  0
   17.0090   -3.0730    0.0000 C   0  0
   17.7240   -2.6600    0.0000 C   0  0
   18.4380   -3.0730    0.0000 C   0  0
   19.1530   -2.6600    0.0000 C   0  0
   19.8670   -3.0730    0.0000 C   0  0
   20.5820   -2.6600    0.0000 C   0  0
   21.2960   -3.0730    0.0000 C   0  0
   21.2960   -3.8980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/14:0)

> <Source_Id>
HMDB08492

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15168

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.2410  -11.7370    0.0000 C   0  0
   23.5260  -11.3240    0.0000 C   0  0  1  0  0  0
   23.5260  -10.4990    0.0000 C   0  0
   24.9550  -11.3240    0.0000 O   0  0
   22.8120  -10.0870    0.0000 O   0  0
   22.8120  -11.7370    0.0000 O   0  0
   25.6700  -11.7370    0.0000 P   0  0
   26.0820  -11.0220    0.0000 O   0  0
   25.2570  -12.4510    0.0000 O   0  5
   26.3840  -12.1490    0.0000 O   0  0
   27.0990  -11.7370    0.0000 C   0  0
   27.8130  -12.1490    0.0000 C   0  0
   28.5280  -11.7370    0.0000 N   0  3
   28.9400  -12.4510    0.0000 C   0  0
   29.2420  -11.3240    0.0000 C   0  0
   28.1150  -11.0220    0.0000 C   0  0
   20.6690   -8.8490    0.0000 C   0  0
   21.3830   -9.2620    0.0000 C   0  0
   21.3830  -10.0870    0.0000 C   0  0
   20.6690  -10.4990    0.0000 C   0  0
   19.9540  -10.0870    0.0000 C   0  0
   19.2400  -10.4990    0.0000 C   0  0
   18.5250  -10.0870    0.0000 C   0  0
   18.5250   -9.2620    0.0000 C   0  0
   17.8110   -8.8490    0.0000 C   0  0
   17.8110   -8.0240    0.0000 C   0  0
   18.5250   -7.6120    0.0000 C   0  0
   18.5250   -6.7870    0.0000 C   0  0
   19.2400   -6.3740    0.0000 C   0  0
   19.9540   -6.7870    0.0000 C   0  0
   20.6690   -6.3740    0.0000 C   0  0
   21.3830   -6.7870    0.0000 C   0  0
   21.3830   -7.6120    0.0000 C   0  0
   22.0980   -8.0240    0.0000 C   0  0
   22.0980   -8.8490    0.0000 C   0  0
   22.8120   -9.2620    0.0000 C   0  0
   23.5260   -8.8490    0.0000 O   0  0
   17.0960  -14.2120    0.0000 C   0  0
   16.3820  -13.7990    0.0000 C   0  0
   16.3820  -12.9740    0.0000 C   0  0
   15.6670  -12.5620    0.0000 C   0  0
   15.6670  -11.7370    0.0000 C   0  0
   16.3820  -11.3240    0.0000 C   0  0
   17.0960  -11.7370    0.0000 C   0  0
   17.8110  -11.3240    0.0000 C   0  0
   18.5250  -11.7370    0.0000 C   0  0
   19.2400  -11.3240    0.0000 C   0  0
   19.9540  -11.7370    0.0000 C   0  0
   20.6690  -11.3240    0.0000 C   0  0
   21.3830  -11.7370    0.0000 C   0  0
   22.0980  -11.3240    0.0000 C   0  0
   22.0980  -10.4990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))

> <Source_Id>
HMDB08493

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15169

> <Molecular_Formula>
C42H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.1480  -14.1150    0.0000 C   0  0
   24.4340  -13.7020    0.0000 C   0  0
   24.4340  -12.8770    0.0000 C   0  0
   25.8630  -13.7020    0.0000 O   0  0
   23.7190  -12.4650    0.0000 O   0  0
   23.7190  -14.1150    0.0000 O   0  0
   26.5770  -14.1150    0.0000 P   0  0
   26.9900  -13.4000    0.0000 O   0  0
   26.1650  -14.8290    0.0000 O   0  5
   27.2920  -14.5270    0.0000 O   0  0
   28.0060  -14.1150    0.0000 C   0  0
   28.7210  -14.5270    0.0000 C   0  0
   29.4350  -14.1150    0.0000 N   0  3
   29.8480  -14.8290    0.0000 C   0  0
   30.1500  -13.7020    0.0000 C   0  0
   29.0230  -13.4000    0.0000 C   0  0
   21.5760  -11.2270    0.0000 C   0  0
   22.2900  -11.6400    0.0000 C   0  0
   22.2900  -12.4650    0.0000 C   0  0
   21.5760  -12.8770    0.0000 C   0  0
   20.8620  -12.4650    0.0000 C   0  0
   20.1470  -12.8770    0.0000 C   0  0
   19.4320  -12.4650    0.0000 C   0  0
   19.4320  -11.6400    0.0000 C   0  0
   18.7180  -11.2270    0.0000 C   0  0
   18.7180  -10.4020    0.0000 C   0  0
   19.4320   -9.9900    0.0000 C   0  0
   19.4320   -9.1650    0.0000 C   0  0
   20.1470   -8.7520    0.0000 C   0  0
   20.8620   -9.1650    0.0000 C   0  0
   21.5760   -8.7520    0.0000 C   0  0
   22.2900   -9.1650    0.0000 C   0  0
   22.2900   -9.9900    0.0000 C   0  0
   23.0050  -10.4020    0.0000 C   0  0
   23.0050  -11.2270    0.0000 C   0  0
   23.7190  -11.6400    0.0000 C   0  0
   24.4340  -11.2270    0.0000 O   0  0
   13.0020  -13.7020    0.0000 C   0  0
   13.7170  -14.1150    0.0000 C   0  0
   14.4310  -13.7020    0.0000 C   0  0
   15.1460  -14.1150    0.0000 C   0  0
   15.8600  -13.7020    0.0000 C   0  0
   16.5750  -14.1150    0.0000 C   0  0
   17.2890  -13.7020    0.0000 C   0  0
   18.0040  -14.1150    0.0000 C   0  0
   18.7180  -13.7020    0.0000 C   0  0
   19.4320  -14.1150    0.0000 C   0  0
   20.1470  -13.7020    0.0000 C   0  0
   20.8620  -14.1150    0.0000 C   0  0
   21.5760  -13.7020    0.0000 C   0  0
   22.2900  -14.1150    0.0000 C   0  0
   23.0050  -13.7020    0.0000 C   0  0
   23.0050  -12.8770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

> <Source_Id>
HMDB08494

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15170

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   21.9900   -1.8380    0.0000 C   0  0
   21.2760   -2.2510    0.0000 C   0  0  1  0  0  0
   21.2760   -3.0760    0.0000 C   0  0
   22.7050   -2.2510    0.0000 O   0  0
   21.9900   -3.4880    0.0000 O   0  0
   20.5610   -1.8380    0.0000 O   0  0
   23.4190   -1.8380    0.0000 P   0  0
   23.8320   -2.5530    0.0000 O   0  0
   23.0070   -1.1240    0.0000 O   0  5
   24.1340   -1.4260    0.0000 O   0  0
   24.8480   -1.8380    0.0000 C   0  0
   25.5620   -1.4260    0.0000 C   0  0
   26.2770   -1.8380    0.0000 N   0  3
   26.6900   -1.1240    0.0000 C   0  0
   26.9920   -2.2510    0.0000 C   0  0
   25.8640   -2.5530    0.0000 C   0  0
   24.1340   -4.7260    0.0000 C   0  0
   23.4190   -4.3130    0.0000 C   0  0
   23.4190   -3.4880    0.0000 C   0  0
   24.1340   -3.0760    0.0000 C   0  0
   24.8480   -3.4880    0.0000 C   0  0
   25.5620   -3.0760    0.0000 C   0  0
   26.2770   -3.4880    0.0000 C   0  0
   26.2770   -4.3130    0.0000 C   0  0
   26.9920   -4.7260    0.0000 C   0  0
   26.9920   -5.5510    0.0000 C   0  0
   26.2770   -5.9630    0.0000 C   0  0
   26.2770   -6.7880    0.0000 C   0  0
   25.5620   -7.2010    0.0000 C   0  0
   24.8480   -6.7880    0.0000 C   0  0
   24.1340   -7.2010    0.0000 C   0  0
   23.4190   -6.7880    0.0000 C   0  0
   23.4190   -5.9630    0.0000 C   0  0
   22.7050   -5.5510    0.0000 C   0  0
   22.7050   -4.7260    0.0000 C   0  0
   21.9900   -4.3130    0.0000 C   0  0
   21.2760   -4.7260    0.0000 O   0  0
    9.1300   -1.8380    0.0000 C   0  0
    9.8440   -2.2510    0.0000 C   0  0
   10.5590   -1.8380    0.0000 C   0  0
   11.2730   -2.2510    0.0000 C   0  0
   11.9880   -1.8380    0.0000 C   0  0
   12.7020   -2.2510    0.0000 C   0  0
   13.4160   -1.8380    0.0000 C   0  0
   14.1310   -2.2510    0.0000 C   0  0
   14.8460   -1.8380    0.0000 C   0  0
   15.5600   -2.2510    0.0000 C   0  0
   16.2740   -1.8380    0.0000 C   0  0
   16.9890   -2.2510    0.0000 C   0  0
   17.7030   -1.8380    0.0000 C   0  0
   18.4180   -2.2510    0.0000 C   0  0
   19.1320   -1.8380    0.0000 C   0  0
   19.8470   -2.2510    0.0000 C   0  0
   19.8470   -3.0760    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB08495

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15171

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   24.5490  -11.9470    0.0000 C   0  0
   23.8340  -11.5340    0.0000 C   0  0  1  0  0  0
   23.8340  -10.7090    0.0000 C   0  0
   25.2630  -11.5340    0.0000 O   0  0
   23.1200  -10.2970    0.0000 O   0  0
   23.1200  -11.9470    0.0000 O   0  0
   25.9780  -11.9470    0.0000 P   0  0
   26.3900  -11.2320    0.0000 O   0  0
   25.5650  -12.6610    0.0000 O   0  5
   26.6920  -12.3590    0.0000 O   0  0
   27.4070  -11.9470    0.0000 C   0  0
   28.1210  -12.3590    0.0000 C   0  0
   28.8360  -11.9470    0.0000 N   0  3
   29.2480  -12.6610    0.0000 C   0  0
   29.5500  -11.5340    0.0000 C   0  0
   28.4230  -11.2320    0.0000 C   0  0
   20.9760   -9.0590    0.0000 C   0  0
   21.6910   -9.4720    0.0000 C   0  0
   21.6910  -10.2970    0.0000 C   0  0
   20.9760  -10.7090    0.0000 C   0  0
   20.2620  -10.2970    0.0000 C   0  0
   19.5470  -10.7090    0.0000 C   0  0
   18.8330  -10.2970    0.0000 C   0  0
   18.8330   -9.4720    0.0000 C   0  0
   18.1180   -9.0590    0.0000 C   0  0
   18.1180   -8.2340    0.0000 C   0  0
   18.8330   -7.8220    0.0000 C   0  0
   18.8330   -6.9970    0.0000 C   0  0
   19.5470   -6.5840    0.0000 C   0  0
   20.2620   -6.9970    0.0000 C   0  0
   20.9760   -6.5840    0.0000 C   0  0
   21.6910   -6.9970    0.0000 C   0  0
   21.6910   -7.8220    0.0000 C   0  0
   22.4050   -8.2340    0.0000 C   0  0
   22.4050   -9.0590    0.0000 C   0  0
   23.1200   -9.4720    0.0000 C   0  0
   23.8340   -9.0590    0.0000 O   0  0
   18.1180  -15.6590    0.0000 C   0  0
   17.4040  -15.2470    0.0000 C   0  0
   17.4040  -14.4220    0.0000 C   0  0
   16.6900  -14.0090    0.0000 C   0  0
   16.6900  -13.1840    0.0000 C   0  0
   15.9750  -12.7720    0.0000 C   0  0
   15.9750  -11.9470    0.0000 C   0  0
   16.6900  -11.5340    0.0000 C   0  0
   17.4040  -11.9470    0.0000 C   0  0
   18.1180  -11.5340    0.0000 C   0  0
   18.8330  -11.9470    0.0000 C   0  0
   19.5470  -11.5340    0.0000 C   0  0
   20.2620  -11.9470    0.0000 C   0  0
   20.9760  -11.5340    0.0000 C   0  0
   21.6910  -11.9470    0.0000 C   0  0
   22.4050  -11.5340    0.0000 C   0  0
   22.4050  -10.7090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))

> <Source_Id>
HMDB08496

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15172

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.5310   -1.7940    0.0000 C   0  0
   22.8160   -2.2060    0.0000 C   0  0  1  0  0  0
   22.8160   -3.0320    0.0000 C   0  0
   24.2450   -2.2060    0.0000 O   0  0
   23.5310   -3.4440    0.0000 O   0  0
   22.1020   -1.7940    0.0000 O   0  0
   24.9600   -1.7940    0.0000 P   0  0
   25.3720   -2.5080    0.0000 O   0  0
   24.5470   -1.0800    0.0000 O   0  5
   25.6740   -1.3820    0.0000 O   0  0
   26.3880   -1.7940    0.0000 C   0  0
   27.1030   -1.3820    0.0000 C   0  0
   27.8180   -1.7940    0.0000 N   0  3
   28.2300   -1.0800    0.0000 C   0  0
   28.5320   -2.2060    0.0000 C   0  0
   27.4050   -2.5080    0.0000 C   0  0
   25.6740   -4.6820    0.0000 C   0  0
   24.9600   -4.2690    0.0000 C   0  0
   24.9600   -3.4440    0.0000 C   0  0
   25.6740   -3.0320    0.0000 C   0  0
   26.3880   -3.4440    0.0000 C   0  0
   27.1030   -3.0320    0.0000 C   0  0
   27.8180   -3.4440    0.0000 C   0  0
   27.8180   -4.2690    0.0000 C   0  0
   28.5320   -4.6820    0.0000 C   0  0
   28.5320   -5.5060    0.0000 C   0  0
   27.8180   -5.9190    0.0000 C   0  0
   27.8180   -6.7440    0.0000 C   0  0
   27.1030   -7.1560    0.0000 C   0  0
   26.3880   -6.7440    0.0000 C   0  0
   25.6740   -7.1560    0.0000 C   0  0
   24.9600   -6.7440    0.0000 C   0  0
   24.9600   -5.9190    0.0000 C   0  0
   24.2450   -5.5060    0.0000 C   0  0
   24.2450   -4.6820    0.0000 C   0  0
   23.5310   -4.2690    0.0000 C   0  0
   22.8160   -4.6820    0.0000 O   0  0
    9.2410   -1.7940    0.0000 C   0  0
    9.9560   -2.2060    0.0000 C   0  0
   10.6700   -1.7940    0.0000 C   0  0
   11.3850   -2.2060    0.0000 C   0  0
   12.0990   -1.7940    0.0000 C   0  0
   12.8140   -2.2060    0.0000 C   0  0
   13.5280   -1.7940    0.0000 C   0  0
   14.2420   -2.2060    0.0000 C   0  0
   14.9570   -1.7940    0.0000 C   0  0
   15.6720   -2.2060    0.0000 C   0  0
   16.3860   -1.7940    0.0000 C   0  0
   17.1000   -2.2060    0.0000 C   0  0
   17.8150   -1.7940    0.0000 C   0  0
   18.5290   -2.2060    0.0000 C   0  0
   19.2440   -1.7940    0.0000 C   0  0
   19.9580   -2.2060    0.0000 C   0  0
   20.6730   -1.7940    0.0000 C   0  0
   21.3870   -2.2060    0.0000 C   0  0
   21.3870   -3.0320    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB08497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15173

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.5750  -11.8910    0.0000 C   0  0
   22.8610  -11.4780    0.0000 C   0  0  1  0  0  0
   22.8610  -10.6530    0.0000 C   0  0
   24.2900  -11.4780    0.0000 O   0  0
   22.1460  -10.2410    0.0000 O   0  0
   22.1460  -11.8910    0.0000 O   0  0
   25.0040  -11.8910    0.0000 P   0  0
   25.4170  -11.1760    0.0000 O   0  0
   24.5920  -12.6050    0.0000 O   0  5
   25.7190  -12.3030    0.0000 O   0  0
   26.4330  -11.8910    0.0000 C   0  0
   27.1480  -12.3030    0.0000 C   0  0
   27.8620  -11.8910    0.0000 N   0  3
   28.2750  -12.6050    0.0000 C   0  0
   28.5760  -11.4780    0.0000 C   0  0
   27.4500  -11.1760    0.0000 C   0  0
   20.0030   -9.0030    0.0000 C   0  0
   20.7170   -9.4160    0.0000 C   0  0
   20.7170  -10.2410    0.0000 C   0  0
   20.0030  -10.6530    0.0000 C   0  0
   19.2880  -10.2410    0.0000 C   0  0
   18.5740  -10.6530    0.0000 C   0  0
   17.8600  -10.2410    0.0000 C   0  0
   17.8600   -9.4160    0.0000 C   0  0
   17.1450   -9.0030    0.0000 C   0  0
   17.1450   -8.1780    0.0000 C   0  0
   17.8600   -7.7660    0.0000 C   0  0
   17.8600   -6.9410    0.0000 C   0  0
   18.5740   -6.5280    0.0000 C   0  0
   19.2880   -6.9410    0.0000 C   0  0
   20.0030   -6.5280    0.0000 C   0  0
   20.7170   -6.9410    0.0000 C   0  0
   20.7170   -7.7660    0.0000 C   0  0
   21.4320   -8.1780    0.0000 C   0  0
   21.4320   -9.0030    0.0000 C   0  0
   22.1460   -9.4160    0.0000 C   0  0
   22.8610   -9.0030    0.0000 O   0  0
   15.7160  -15.6030    0.0000 C   0  0
   15.0020  -15.1910    0.0000 C   0  0
   15.0020  -14.3660    0.0000 C   0  0
   14.2870  -13.9530    0.0000 C   0  0
   14.2870  -13.1280    0.0000 C   0  0
   13.5730  -12.7160    0.0000 C   0  0
   13.5730  -11.8910    0.0000 C   0  0
   14.2870  -11.4780    0.0000 C   0  0
   15.0020  -11.8910    0.0000 C   0  0
   15.7160  -11.4780    0.0000 C   0  0
   16.4300  -11.8910    0.0000 C   0  0
   17.1450  -11.4780    0.0000 C   0  0
   17.8600  -11.8910    0.0000 C   0  0
   18.5740  -11.4780    0.0000 C   0  0
   19.2880  -11.8910    0.0000 C   0  0
   20.0030  -11.4780    0.0000 C   0  0
   20.7170  -11.8910    0.0000 C   0  0
   21.4320  -11.4780    0.0000 C   0  0
   21.4320  -10.6530    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB08498

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15174

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.9160  -11.8020    0.0000 C   0  0
   23.2010  -11.3890    0.0000 C   0  0  1  0  0  0
   23.2010  -10.5640    0.0000 C   0  0
   24.6300  -11.3890    0.0000 O   0  0
   22.4870  -10.1520    0.0000 O   0  0
   22.4870  -11.8020    0.0000 O   0  0
   25.3450  -11.8020    0.0000 P   0  0
   25.7570  -11.0870    0.0000 O   0  0
   24.9320  -12.5160    0.0000 O   0  5
   26.0590  -12.2140    0.0000 O   0  0
   26.7740  -11.8020    0.0000 C   0  0
   27.4880  -12.2140    0.0000 C   0  0
   28.2030  -11.8020    0.0000 N   0  3
   28.6150  -12.5160    0.0000 C   0  0
   28.9170  -11.3890    0.0000 C   0  0
   27.7900  -11.0870    0.0000 C   0  0
   20.3440   -8.9140    0.0000 C   0  0
   21.0580   -9.3270    0.0000 C   0  0
   21.0580  -10.1520    0.0000 C   0  0
   20.3440  -10.5640    0.0000 C   0  0
   19.6290  -10.1520    0.0000 C   0  0
   18.9150  -10.5640    0.0000 C   0  0
   18.2000  -10.1520    0.0000 C   0  0
   18.2000   -9.3270    0.0000 C   0  0
   17.4860   -8.9140    0.0000 C   0  0
   17.4860   -8.0890    0.0000 C   0  0
   18.2000   -7.6770    0.0000 C   0  0
   18.2000   -6.8520    0.0000 C   0  0
   18.9150   -6.4390    0.0000 C   0  0
   19.6290   -6.8520    0.0000 C   0  0
   20.3440   -6.4390    0.0000 C   0  0
   21.0580   -6.8520    0.0000 C   0  0
   21.0580   -7.6770    0.0000 C   0  0
   21.7720   -8.0890    0.0000 C   0  0
   21.7720   -8.9140    0.0000 C   0  0
   22.4870   -9.3270    0.0000 C   0  0
   23.2010   -8.9140    0.0000 O   0  0
   18.2000  -16.7520    0.0000 C   0  0
   17.4860  -16.3390    0.0000 C   0  0
   17.4860  -15.5140    0.0000 C   0  0
   16.7710  -15.1020    0.0000 C   0  0
   16.7710  -14.2770    0.0000 C   0  0
   16.0570  -13.8640    0.0000 C   0  0
   16.0570  -13.0390    0.0000 C   0  0
   15.3420  -12.6270    0.0000 C   0  0
   15.3420  -11.8020    0.0000 C   0  0
   16.0570  -11.3890    0.0000 C   0  0
   16.7710  -11.8020    0.0000 C   0  0
   17.4860  -11.3890    0.0000 C   0  0
   18.2000  -11.8020    0.0000 C   0  0
   18.9150  -11.3890    0.0000 C   0  0
   19.6290  -11.8020    0.0000 C   0  0
   20.3440  -11.3890    0.0000 C   0  0
   21.0580  -11.8020    0.0000 C   0  0
   21.7720  -11.3890    0.0000 C   0  0
   21.7720  -10.5640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))
LMGP01011057

> <Source_Id>
HMDB08499
LMGP01011057

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15175

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.6900  -11.5620    0.0000 C   0  0
   21.9760  -11.1500    0.0000 C   0  0  1  0  0  0
   21.9760  -10.3250    0.0000 C   0  0
   23.4040  -11.1500    0.0000 O   0  0
   21.2610   -9.9120    0.0000 O   0  0
   21.2610  -11.5620    0.0000 O   0  0
   24.1190  -11.5620    0.0000 P   0  0
   24.5320  -10.8480    0.0000 O   0  0
   23.7060  -12.2770    0.0000 O   0  5
   24.8340  -11.9750    0.0000 O   0  0
   25.5480  -11.5620    0.0000 C   0  0
   26.2620  -11.9750    0.0000 C   0  0
   26.9770  -11.5620    0.0000 N   0  3
   27.3890  -12.2770    0.0000 C   0  0
   27.6910  -11.1500    0.0000 C   0  0
   26.5640  -10.8480    0.0000 C   0  0
   19.1180   -8.6750    0.0000 C   0  0
   19.8320   -9.0870    0.0000 C   0  0
   19.8320   -9.9120    0.0000 C   0  0
   19.1180  -10.3250    0.0000 C   0  0
   18.4030   -9.9120    0.0000 C   0  0
   17.6890  -10.3250    0.0000 C   0  0
   16.9740   -9.9120    0.0000 C   0  0
   16.9740   -9.0870    0.0000 C   0  0
   16.2600   -8.6750    0.0000 C   0  0
   16.2600   -7.8500    0.0000 C   0  0
   16.9740   -7.4370    0.0000 C   0  0
   16.9740   -6.6120    0.0000 C   0  0
   17.6890   -6.2000    0.0000 C   0  0
   18.4030   -6.6120    0.0000 C   0  0
   19.1180   -6.2000    0.0000 C   0  0
   19.8320   -6.6120    0.0000 C   0  0
   19.8320   -7.4370    0.0000 C   0  0
   20.5470   -7.8500    0.0000 C   0  0
   20.5470   -8.6750    0.0000 C   0  0
   21.2610   -9.0870    0.0000 C   0  0
   21.9760   -8.6750    0.0000 O   0  0
   16.9740  -14.0370    0.0000 C   0  0
   16.2600  -13.6250    0.0000 C   0  0
   15.5450  -14.0370    0.0000 C   0  0
   14.8310  -13.6250    0.0000 C   0  0
   14.1160  -14.0370    0.0000 C   0  0
   13.4020  -13.6250    0.0000 C   0  0
   13.4020  -12.8000    0.0000 C   0  0
   14.1160  -12.3870    0.0000 C   0  0
   14.1160  -11.5620    0.0000 C   0  0
   14.8310  -11.1500    0.0000 C   0  0
   15.5450  -11.5620    0.0000 C   0  0
   16.2600  -11.1500    0.0000 C   0  0
   16.9740  -11.5620    0.0000 C   0  0
   17.6890  -11.1500    0.0000 C   0  0
   18.4030  -11.5620    0.0000 C   0  0
   19.1180  -11.1500    0.0000 C   0  0
   19.8320  -11.5620    0.0000 C   0  0
   20.5470  -11.1500    0.0000 C   0  0
   20.5470  -10.3250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08500

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15176

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   20.4380   -4.2340    0.0000 C   0  0
   19.7240   -4.6470    0.0000 C   0  0  1  0  0  0
   19.7240   -5.4720    0.0000 C   0  0
   21.1530   -4.6470    0.0000 O   0  0
   20.4380   -5.8840    0.0000 O   0  0
   19.0100   -4.2340    0.0000 O   0  0
   21.8680   -4.2340    0.0000 P   0  0
   22.2800   -4.9490    0.0000 O   0  0
   21.4550   -3.5200    0.0000 O   0  5
   22.5820   -3.8220    0.0000 O   0  0
   23.2960   -4.2340    0.0000 C   0  0
   24.0110   -3.8220    0.0000 C   0  0
   24.7250   -4.2340    0.0000 N   0  3
   25.1380   -3.5200    0.0000 C   0  0
   25.4400   -4.6470    0.0000 C   0  0
   24.3130   -4.9490    0.0000 C   0  0
   22.5820   -7.1220    0.0000 C   0  0
   21.8680   -6.7090    0.0000 C   0  0
   21.8680   -5.8840    0.0000 C   0  0
   22.5820   -5.4720    0.0000 C   0  0
   23.2960   -5.8840    0.0000 C   0  0
   24.0110   -5.4720    0.0000 C   0  0
   24.7250   -5.8840    0.0000 C   0  0
   24.7250   -6.7090    0.0000 C   0  0
   25.4400   -7.1220    0.0000 C   0  0
   25.4400   -7.9470    0.0000 C   0  0
   24.7250   -8.3590    0.0000 C   0  0
   24.7250   -9.1840    0.0000 C   0  0
   24.0110   -9.5970    0.0000 C   0  0
   23.2960   -9.1840    0.0000 C   0  0
   22.5820   -9.5970    0.0000 C   0  0
   21.8680   -9.1840    0.0000 C   0  0
   21.8680   -8.3590    0.0000 C   0  0
   21.1530   -7.9470    0.0000 C   0  0
   21.1530   -7.1220    0.0000 C   0  0
   20.4380   -6.7090    0.0000 C   0  0
   19.7240   -7.1220    0.0000 O   0  0
   16.8660   -5.4720    0.0000 C   0  0
   16.1520   -5.8840    0.0000 C   0  0
   16.1520   -6.7090    0.0000 C   0  0
   15.4370   -7.1220    0.0000 C   0  0
   15.4370   -7.9470    0.0000 C   0  0
   14.7230   -8.3590    0.0000 C   0  0
   14.0080   -7.9470    0.0000 C   0  0
   14.0080   -7.1220    0.0000 C   0  0
   13.2940   -6.7090    0.0000 C   0  0
   13.2940   -5.8840    0.0000 C   0  0
   14.0080   -5.4720    0.0000 C   0  0
   14.0080   -4.6470    0.0000 C   0  0
   14.7230   -4.2340    0.0000 C   0  0
   15.4370   -4.6470    0.0000 C   0  0
   16.1520   -4.2340    0.0000 C   0  0
   16.8660   -4.6470    0.0000 C   0  0
   17.5810   -4.2340    0.0000 C   0  0
   18.2950   -4.6470    0.0000 C   0  0
   18.2950   -5.4720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08501

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15177

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.8050  -10.1130    0.0000 C   0  0
   22.0900   -9.7000    0.0000 C   0  0  1  0  0  0
   22.0900   -8.8750    0.0000 C   0  0
   23.5190   -9.7000    0.0000 O   0  0
   21.3760   -8.4630    0.0000 O   0  0
   21.3760  -10.1130    0.0000 O   0  0
   24.2340  -10.1130    0.0000 P   0  0
   24.6460   -9.3980    0.0000 O   0  0
   23.8210  -10.8270    0.0000 O   0  5
   24.9480  -10.5250    0.0000 O   0  0
   25.6630  -10.1130    0.0000 C   0  0
   26.3770  -10.5250    0.0000 C   0  0
   27.0920  -10.1130    0.0000 N   0  3
   27.5040  -10.8270    0.0000 C   0  0
   27.8060   -9.7000    0.0000 C   0  0
   26.6790   -9.3980    0.0000 C   0  0
   19.2320   -7.2250    0.0000 C   0  0
   19.9470   -7.6380    0.0000 C   0  0
   19.9470   -8.4630    0.0000 C   0  0
   19.2320   -8.8750    0.0000 C   0  0
   18.5180   -8.4630    0.0000 C   0  0
   17.8040   -8.8750    0.0000 C   0  0
   17.0890   -8.4630    0.0000 C   0  0
   17.0890   -7.6380    0.0000 C   0  0
   16.3750   -7.2250    0.0000 C   0  0
   16.3750   -6.4000    0.0000 C   0  0
   17.0890   -5.9880    0.0000 C   0  0
   17.0890   -5.1630    0.0000 C   0  0
   17.8040   -4.7500    0.0000 C   0  0
   18.5180   -5.1630    0.0000 C   0  0
   19.2320   -4.7500    0.0000 C   0  0
   19.9470   -5.1630    0.0000 C   0  0
   19.9470   -5.9880    0.0000 C   0  0
   20.6610   -6.4000    0.0000 C   0  0
   20.6610   -7.2250    0.0000 C   0  0
   21.3760   -7.6380    0.0000 C   0  0
   22.0900   -7.2250    0.0000 O   0  0
   16.3750  -13.8250    0.0000 C   0  0
   15.6600  -13.4130    0.0000 C   0  0
   14.9460  -13.8250    0.0000 C   0  0
   14.2310  -13.4130    0.0000 C   0  0
   14.2310  -12.5880    0.0000 C   0  0
   13.5170  -12.1750    0.0000 C   0  0
   13.5170  -11.3500    0.0000 C   0  0
   14.2310  -10.9380    0.0000 C   0  0
   14.2310  -10.1130    0.0000 C   0  0
   14.9460   -9.7000    0.0000 C   0  0
   15.6600  -10.1130    0.0000 C   0  0
   16.3750   -9.7000    0.0000 C   0  0
   17.0890  -10.1130    0.0000 C   0  0
   17.8040   -9.7000    0.0000 C   0  0
   18.5180  -10.1130    0.0000 C   0  0
   19.2320   -9.7000    0.0000 C   0  0
   19.9470  -10.1130    0.0000 C   0  0
   20.6610   -9.7000    0.0000 C   0  0
   20.6610   -8.8750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08502

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15178

> <Molecular_Formula>
C46H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.530856

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   21.8120   -5.2540    0.0000 C   0  0
   21.0980   -5.6660    0.0000 C   0  0  1  0  0  0
   21.0980   -6.4910    0.0000 C   0  0
   22.5270   -5.6660    0.0000 O   0  0
   21.8120   -6.9040    0.0000 O   0  0
   20.3840   -5.2540    0.0000 O   0  0
   23.2420   -5.2540    0.0000 P   0  0
   23.6540   -5.9680    0.0000 O   0  0
   22.8290   -4.5390    0.0000 O   0  5
   23.9560   -4.8410    0.0000 O   0  0
   24.6700   -5.2540    0.0000 C   0  0
   25.3850   -4.8410    0.0000 C   0  0
   26.0990   -5.2540    0.0000 N   0  3
   26.5120   -4.5390    0.0000 C   0  0
   26.8140   -5.6660    0.0000 C   0  0
   25.6870   -5.9680    0.0000 C   0  0
   23.9560   -8.1410    0.0000 C   0  0
   23.2420   -7.7290    0.0000 C   0  0
   23.2420   -6.9040    0.0000 C   0  0
   23.9560   -6.4910    0.0000 C   0  0
   24.6700   -6.9040    0.0000 C   0  0
   25.3850   -6.4910    0.0000 C   0  0
   26.0990   -6.9040    0.0000 C   0  0
   26.0990   -7.7290    0.0000 C   0  0
   26.8140   -8.1410    0.0000 C   0  0
   26.8140   -8.9660    0.0000 C   0  0
   26.0990   -9.3790    0.0000 C   0  0
   26.0990  -10.2040    0.0000 C   0  0
   25.3850  -10.6160    0.0000 C   0  0
   24.6700  -10.2040    0.0000 C   0  0
   23.9560  -10.6160    0.0000 C   0  0
   23.2420  -10.2040    0.0000 C   0  0
   23.2420   -9.3790    0.0000 C   0  0
   22.5270   -8.9660    0.0000 C   0  0
   22.5270   -8.1410    0.0000 C   0  0
   21.8120   -7.7290    0.0000 C   0  0
   21.0980   -8.1410    0.0000 O   0  0
   18.9550   -7.7290    0.0000 C   0  0
   18.2400   -8.1410    0.0000 C   0  0
   18.2400   -8.9660    0.0000 C   0  0
   17.5260   -9.3790    0.0000 C   0  0
   16.8110   -8.9660    0.0000 C   0  0
   16.0970   -9.3790    0.0000 C   0  0
   15.3820   -8.9660    0.0000 C   0  0
   15.3820   -8.1410    0.0000 C   0  0
   14.6680   -7.7290    0.0000 C   0  0
   14.6680   -6.9040    0.0000 C   0  0
   15.3820   -6.4910    0.0000 C   0  0
   15.3820   -5.6660    0.0000 C   0  0
   16.0970   -5.2540    0.0000 C   0  0
   16.8110   -5.6660    0.0000 C   0  0
   17.5260   -5.2540    0.0000 C   0  0
   18.2400   -5.6660    0.0000 C   0  0
   18.9550   -5.2540    0.0000 C   0  0
   19.6690   -5.6660    0.0000 C   0  0
   19.6690   -6.4910    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08503

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15179

> <Molecular_Formula>
C46H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.515206

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   23.1560   -0.4610    0.0000 C   0  0
   22.4410   -0.8730    0.0000 C   0  0  1  0  0  0
   22.4410   -1.6980    0.0000 C   0  0
   23.8700   -0.8730    0.0000 O   0  0
   23.1560   -2.1110    0.0000 O   0  0
   21.7270   -0.4610    0.0000 O   0  0
   24.5850   -0.4610    0.0000 P   0  0
   24.9970   -1.1750    0.0000 O   0  0
   24.1720    0.2540    0.0000 O   0  5
   25.2990   -0.0480    0.0000 O   0  0
   26.0140   -0.4610    0.0000 C   0  0
   26.7280   -0.0480    0.0000 C   0  0
   27.4430   -0.4610    0.0000 N   0  3
   27.8550    0.2540    0.0000 C   0  0
   28.1570   -0.8730    0.0000 C   0  0
   27.0300   -1.1750    0.0000 C   0  0
   25.2990   -3.3480    0.0000 C   0  0
   24.5850   -2.9360    0.0000 C   0  0
   24.5850   -2.1110    0.0000 C   0  0
   25.2990   -1.6980    0.0000 C   0  0
   26.0140   -2.1110    0.0000 C   0  0
   26.7280   -1.6980    0.0000 C   0  0
   27.4430   -2.1110    0.0000 C   0  0
   27.4430   -2.9360    0.0000 C   0  0
   28.1570   -3.3480    0.0000 C   0  0
   28.1570   -4.1730    0.0000 C   0  0
   27.4430   -4.5860    0.0000 C   0  0
   27.4430   -5.4110    0.0000 C   0  0
   26.7280   -5.8230    0.0000 C   0  0
   26.0140   -5.4110    0.0000 C   0  0
   25.2990   -5.8230    0.0000 C   0  0
   24.5850   -5.4110    0.0000 C   0  0
   24.5850   -4.5860    0.0000 C   0  0
   23.8700   -4.1730    0.0000 C   0  0
   23.8700   -3.3480    0.0000 C   0  0
   23.1560   -2.9360    0.0000 C   0  0
   22.4410   -3.3480    0.0000 O   0  0
    7.4380   -0.4610    0.0000 C   0  0
    8.1520   -0.8730    0.0000 C   0  0
    8.8660   -0.4610    0.0000 C   0  0
    9.5810   -0.8730    0.0000 C   0  0
   10.2950   -0.4610    0.0000 C   0  0
   11.0100   -0.8730    0.0000 C   0  0
   11.7240   -0.4610    0.0000 C   0  0
   12.4390   -0.8730    0.0000 C   0  0
   13.1530   -0.4610    0.0000 C   0  0
   13.8680   -0.8730    0.0000 C   0  0
   14.5820   -0.4610    0.0000 C   0  0
   15.2970   -0.8730    0.0000 C   0  0
   16.0110   -0.4610    0.0000 C   0  0
   16.7260   -0.8730    0.0000 C   0  0
   17.4400   -0.4610    0.0000 C   0  0
   18.1540   -0.8730    0.0000 C   0  0
   18.8690   -0.4610    0.0000 C   0  0
   19.5840   -0.8730    0.0000 C   0  0
   20.2980   -0.4610    0.0000 C   0  0
   21.0120   -0.8730    0.0000 C   0  0
   21.0120   -1.6980    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)

> <Source_Id>
HMDB08504

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15180

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   23.5020  -12.0980    0.0000 C   0  0
   22.7880  -11.6850    0.0000 C   0  0  1  0  0  0
   22.7880  -10.8600    0.0000 C   0  0
   24.2170  -11.6850    0.0000 O   0  0
   22.0730  -10.4480    0.0000 O   0  0
   22.0730  -12.0980    0.0000 O   0  0
   24.9310  -12.0980    0.0000 P   0  0
   25.3440  -11.3830    0.0000 O   0  0
   24.5190  -12.8120    0.0000 O   0  5
   25.6460  -12.5100    0.0000 O   0  0
   26.3600  -12.0980    0.0000 C   0  0
   27.0750  -12.5100    0.0000 C   0  0
   27.7890  -12.0980    0.0000 N   0  3
   28.2020  -12.8120    0.0000 C   0  0
   28.5040  -11.6850    0.0000 C   0  0
   27.3760  -11.3830    0.0000 C   0  0
   19.9300   -9.2100    0.0000 C   0  0
   20.6440   -9.6230    0.0000 C   0  0
   20.6440  -10.4480    0.0000 C   0  0
   19.9300  -10.8600    0.0000 C   0  0
   19.2150  -10.4480    0.0000 C   0  0
   18.5010  -10.8600    0.0000 C   0  0
   17.7860  -10.4480    0.0000 C   0  0
   17.7860   -9.6230    0.0000 C   0  0
   17.0720   -9.2100    0.0000 C   0  0
   17.0720   -8.3850    0.0000 C   0  0
   17.7860   -7.9730    0.0000 C   0  0
   17.7860   -7.1480    0.0000 C   0  0
   18.5010   -6.7350    0.0000 C   0  0
   19.2150   -7.1480    0.0000 C   0  0
   19.9300   -6.7350    0.0000 C   0  0
   20.6440   -7.1480    0.0000 C   0  0
   20.6440   -7.9730    0.0000 C   0  0
   21.3590   -8.3850    0.0000 C   0  0
   21.3590   -9.2100    0.0000 C   0  0
   22.0730   -9.6230    0.0000 C   0  0
   22.7880   -9.2100    0.0000 O   0  0
   16.3580  -17.0480    0.0000 C   0  0
   15.6430  -16.6350    0.0000 C   0  0
   15.6430  -15.8100    0.0000 C   0  0
   14.9290  -15.3980    0.0000 C   0  0
   14.9290  -14.5730    0.0000 C   0  0
   14.2140  -14.1600    0.0000 C   0  0
   14.2140  -13.3350    0.0000 C   0  0
   13.5000  -12.9230    0.0000 C   0  0
   13.5000  -12.0980    0.0000 C   0  0
   14.2140  -11.6850    0.0000 C   0  0
   14.9290  -12.0980    0.0000 C   0  0
   15.6430  -11.6850    0.0000 C   0  0
   16.3580  -12.0980    0.0000 C   0  0
   17.0720  -11.6850    0.0000 C   0  0
   17.7860  -12.0980    0.0000 C   0  0
   18.5010  -11.6850    0.0000 C   0  0
   19.2150  -12.0980    0.0000 C   0  0
   19.9300  -11.6850    0.0000 C   0  0
   20.6440  -12.0980    0.0000 C   0  0
   21.3590  -11.6850    0.0000 C   0  0
   21.3590  -10.8600    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z))

> <Source_Id>
HMDB08505

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15181

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   24.7800  -11.6680    0.0000 C   0  0
   24.0650  -11.2560    0.0000 C   0  0  1  0  0  0
   24.0650  -10.4310    0.0000 C   0  0
   25.4940  -11.2560    0.0000 O   0  0
   23.3510  -10.0180    0.0000 O   0  0
   23.3510  -11.6680    0.0000 O   0  0
   26.2090  -11.6680    0.0000 P   0  0
   26.6210  -10.9540    0.0000 O   0  0
   25.7960  -12.3830    0.0000 O   0  5
   26.9230  -12.0810    0.0000 O   0  0
   27.6380  -11.6680    0.0000 C   0  0
   28.3520  -12.0810    0.0000 C   0  0
   29.0660  -11.6680    0.0000 N   0  3
   29.4790  -12.3830    0.0000 C   0  0
   29.7810  -11.2560    0.0000 C   0  0
   28.6540  -10.9540    0.0000 C   0  0
   21.2070   -8.7810    0.0000 C   0  0
   21.9220   -9.1930    0.0000 C   0  0
   21.9220  -10.0180    0.0000 C   0  0
   21.2070  -10.4310    0.0000 C   0  0
   20.4930  -10.0180    0.0000 C   0  0
   19.7780  -10.4310    0.0000 C   0  0
   19.0640  -10.0180    0.0000 C   0  0
   19.0640   -9.1930    0.0000 C   0  0
   18.3490   -8.7810    0.0000 C   0  0
   18.3490   -7.9560    0.0000 C   0  0
   19.0640   -7.5430    0.0000 C   0  0
   19.0640   -6.7180    0.0000 C   0  0
   19.7780   -6.3060    0.0000 C   0  0
   20.4930   -6.7180    0.0000 C   0  0
   21.2070   -6.3060    0.0000 C   0  0
   21.9220   -6.7180    0.0000 C   0  0
   21.9220   -7.5430    0.0000 C   0  0
   22.6360   -7.9560    0.0000 C   0  0
   22.6360   -8.7810    0.0000 C   0  0
   23.3510   -9.1930    0.0000 C   0  0
   24.0650   -8.7810    0.0000 O   0  0
   17.6350  -14.1430    0.0000 C   0  0
   16.9200  -13.7310    0.0000 C   0  0
   16.2060  -14.1430    0.0000 C   0  0
   15.4920  -13.7310    0.0000 C   0  0
   14.7770  -14.1430    0.0000 C   0  0
   14.0620  -13.7310    0.0000 C   0  0
   14.0620  -12.9060    0.0000 C   0  0
   14.7770  -12.4930    0.0000 C   0  0
   14.7770  -11.6680    0.0000 C   0  0
   15.4920  -11.2560    0.0000 C   0  0
   16.2060  -11.6680    0.0000 C   0  0
   16.9200  -11.2560    0.0000 C   0  0
   17.6350  -11.6680    0.0000 C   0  0
   18.3490  -11.2560    0.0000 C   0  0
   19.0640  -11.6680    0.0000 C   0  0
   19.7780  -11.2560    0.0000 C   0  0
   20.4930  -11.6680    0.0000 C   0  0
   21.2070  -11.2560    0.0000 C   0  0
   21.9220  -11.6680    0.0000 C   0  0
   22.6360  -11.2560    0.0000 C   0  0
   22.6360  -10.4310    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08506

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15182

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.3460   -8.0950    0.0000 C   0  0
   18.6320   -8.5070    0.0000 C   0  0  1  0  0  0
   17.9170   -8.0950    0.0000 C   0  0
   20.0600   -8.5070    0.0000 O   0  0
   17.2030   -8.5070    0.0000 O   0  0
   18.6320   -9.3320    0.0000 O   0  0
   20.7750   -8.0950    0.0000 P   0  0
   21.1880   -8.8090    0.0000 O   0  0
   20.3620   -7.3800    0.0000 O   0  5
   21.4900   -7.6820    0.0000 O   0  0
   22.2040   -8.0950    0.0000 C   0  0
   22.9180   -7.6820    0.0000 C   0  0
   23.6330   -8.0950    0.0000 N   0  3
   24.0450   -7.3800    0.0000 C   0  0
   24.3470   -8.5070    0.0000 C   0  0
   23.2200   -8.8090    0.0000 C   0  0
   15.0590   -9.7450    0.0000 C   0  0
   15.7740   -9.3320    0.0000 C   0  0
   16.4880   -9.7450    0.0000 C   0  0
   16.4880  -10.5700    0.0000 C   0  0
   15.7740  -10.9820    0.0000 C   0  0
   15.7740  -11.8070    0.0000 C   0  0
   15.0590  -12.2200    0.0000 C   0  0
   14.3450  -11.8070    0.0000 C   0  0
   13.6300  -12.2200    0.0000 C   0  0
   12.9160  -11.8070    0.0000 C   0  0
   12.9160  -10.9820    0.0000 C   0  0
   12.2010  -10.5700    0.0000 C   0  0
   12.2010   -9.7450    0.0000 C   0  0
   12.9160   -9.3320    0.0000 C   0  0
   12.9160   -8.5070    0.0000 C   0  0
   13.6300   -8.0950    0.0000 C   0  0
   14.3450   -8.5070    0.0000 C   0  0
   15.0590   -8.0950    0.0000 C   0  0
   15.7740   -8.5070    0.0000 C   0  0
   16.4880   -8.0950    0.0000 C   0  0
   16.4880   -7.2700    0.0000 O   0  0
   25.0620  -13.0450    0.0000 C   0  0
   24.3470  -13.4570    0.0000 C   0  0
   23.6330  -13.0450    0.0000 C   0  0
   22.9180  -13.4570    0.0000 C   0  0
   22.2040  -13.0450    0.0000 C   0  0
   21.4900  -13.4570    0.0000 C   0  0
   20.7750  -13.0450    0.0000 C   0  0
   20.0600  -13.4570    0.0000 C   0  0
   20.0600  -14.2820    0.0000 C   0  0
   19.3460  -14.6950    0.0000 C   0  0
   18.6320  -14.2820    0.0000 C   0  0
   17.9170  -14.6950    0.0000 C   0  0
   17.2030  -14.2820    0.0000 C   0  0
   17.2030  -13.4570    0.0000 C   0  0
   16.4880  -13.0450    0.0000 C   0  0
   16.4880  -12.2200    0.0000 C   0  0
   17.2030  -11.8070    0.0000 C   0  0
   17.2030  -10.9820    0.0000 C   0  0
   17.9170  -10.5700    0.0000 C   0  0
   17.9170   -9.7450    0.0000 C   0  0
   17.2030   -9.3320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08507

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15183

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.4370   -3.6040    0.0000 C   0  0
   20.7220   -4.0170    0.0000 C   0  0  1  0  0  0
   20.7220   -4.8420    0.0000 C   0  0
   22.1520   -4.0170    0.0000 O   0  0
   21.4370   -5.2540    0.0000 O   0  0
   20.0080   -3.6040    0.0000 O   0  0
   22.8660   -3.6040    0.0000 P   0  0
   23.2780   -4.3190    0.0000 O   0  0
   22.4530   -2.8900    0.0000 O   0  5
   23.5800   -3.1920    0.0000 O   0  0
   24.2950   -3.6040    0.0000 C   0  0
   25.0090   -3.1920    0.0000 C   0  0
   25.7240   -3.6040    0.0000 N   0  3
   26.1360   -2.8900    0.0000 C   0  0
   26.4380   -4.0170    0.0000 C   0  0
   25.3110   -4.3190    0.0000 C   0  0
   23.5800   -6.4920    0.0000 C   0  0
   22.8660   -6.0790    0.0000 C   0  0
   22.8660   -5.2540    0.0000 C   0  0
   23.5800   -4.8420    0.0000 C   0  0
   24.2950   -5.2540    0.0000 C   0  0
   25.0090   -4.8420    0.0000 C   0  0
   25.7240   -5.2540    0.0000 C   0  0
   25.7240   -6.0790    0.0000 C   0  0
   26.4380   -6.4920    0.0000 C   0  0
   26.4380   -7.3170    0.0000 C   0  0
   25.7240   -7.7290    0.0000 C   0  0
   25.7240   -8.5540    0.0000 C   0  0
   25.0090   -8.9670    0.0000 C   0  0
   24.2950   -8.5540    0.0000 C   0  0
   23.5800   -8.9670    0.0000 C   0  0
   22.8660   -8.5540    0.0000 C   0  0
   22.8660   -7.7290    0.0000 C   0  0
   22.1520   -7.3170    0.0000 C   0  0
   22.1520   -6.4920    0.0000 C   0  0
   21.4370   -6.0790    0.0000 C   0  0
   20.7220   -6.4920    0.0000 O   0  0
   16.4360   -4.8420    0.0000 C   0  0
   15.7210   -5.2540    0.0000 C   0  0
   15.7210   -6.0790    0.0000 C   0  0
   15.0070   -6.4920    0.0000 C   0  0
   15.0070   -7.3170    0.0000 C   0  0
   14.2920   -7.7290    0.0000 C   0  0
   13.5780   -7.3170    0.0000 C   0  0
   13.5780   -6.4920    0.0000 C   0  0
   12.8630   -6.0790    0.0000 C   0  0
   12.8630   -5.2540    0.0000 C   0  0
   13.5780   -4.8420    0.0000 C   0  0
   13.5780   -4.0170    0.0000 C   0  0
   14.2920   -3.6040    0.0000 C   0  0
   15.0070   -4.0170    0.0000 C   0  0
   15.7210   -3.6040    0.0000 C   0  0
   16.4360   -4.0170    0.0000 C   0  0
   17.1500   -3.6040    0.0000 C   0  0
   17.8650   -4.0170    0.0000 C   0  0
   18.5790   -3.6040    0.0000 C   0  0
   19.2940   -4.0170    0.0000 C   0  0
   19.2940   -4.8420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15184

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.2570   -7.7570    0.0000 C   0  0
   19.5430   -8.1700    0.0000 C   0  0  1  0  0  0
   18.8280   -7.7570    0.0000 C   0  0
   20.9720   -8.1700    0.0000 O   0  0
   18.1140   -8.1700    0.0000 O   0  0
   19.5430   -8.9950    0.0000 O   0  0
   21.6860   -7.7570    0.0000 P   0  0
   22.0990   -8.4720    0.0000 O   0  0
   21.2740   -7.0430    0.0000 O   0  5
   22.4010   -7.3450    0.0000 O   0  0
   23.1150   -7.7570    0.0000 C   0  0
   23.8300   -7.3450    0.0000 C   0  0
   24.5440   -7.7570    0.0000 N   0  3
   24.9570   -7.0430    0.0000 C   0  0
   25.2590   -8.1700    0.0000 C   0  0
   24.1320   -8.4720    0.0000 C   0  0
   15.9700   -9.4070    0.0000 C   0  0
   16.6850   -8.9950    0.0000 C   0  0
   17.3990   -9.4070    0.0000 C   0  0
   17.3990  -10.2320    0.0000 C   0  0
   16.6850  -10.6450    0.0000 C   0  0
   16.6850  -11.4700    0.0000 C   0  0
   15.9700  -11.8820    0.0000 C   0  0
   15.2560  -11.4700    0.0000 C   0  0
   14.5420  -11.8820    0.0000 C   0  0
   13.8270  -11.4700    0.0000 C   0  0
   13.8270  -10.6450    0.0000 C   0  0
   13.1130  -10.2320    0.0000 C   0  0
   13.1130   -9.4070    0.0000 C   0  0
   13.8270   -8.9950    0.0000 C   0  0
   13.8270   -8.1700    0.0000 C   0  0
   14.5420   -7.7570    0.0000 C   0  0
   15.2560   -8.1700    0.0000 C   0  0
   15.9700   -7.7570    0.0000 C   0  0
   16.6850   -8.1700    0.0000 C   0  0
   17.3990   -7.7570    0.0000 C   0  0
   17.3990   -6.9320    0.0000 O   0  0
   18.8280  -12.7070    0.0000 C   0  0
   18.8280  -11.8820    0.0000 C   0  0
   19.5430  -11.4700    0.0000 C   0  0
   20.2570  -11.8820    0.0000 C   0  0
   20.9720  -11.4700    0.0000 C   0  0
   21.6860  -11.8820    0.0000 C   0  0
   21.6860  -12.7070    0.0000 C   0  0
   20.9720  -13.1200    0.0000 C   0  0
   20.9720  -13.9450    0.0000 C   0  0
   20.2570  -14.3570    0.0000 C   0  0
   19.5430  -13.9450    0.0000 C   0  0
   18.8280  -14.3570    0.0000 C   0  0
   18.1140  -13.9450    0.0000 C   0  0
   18.1140  -13.1200    0.0000 C   0  0
   17.3990  -12.7070    0.0000 C   0  0
   17.3990  -11.8820    0.0000 C   0  0
   18.1140  -11.4700    0.0000 C   0  0
   18.1140  -10.6450    0.0000 C   0  0
   18.8280  -10.2320    0.0000 C   0  0
   18.8280   -9.4070    0.0000 C   0  0
   18.1140   -8.9950    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08509

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15185

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.7300   -3.8340    0.0000 C   0  0
   20.0150   -4.2460    0.0000 C   0  0  1  0  0  0
   20.0150   -5.0710    0.0000 C   0  0
   21.4440   -4.2460    0.0000 O   0  0
   20.7300   -5.4840    0.0000 O   0  0
   19.3010   -3.8340    0.0000 O   0  0
   22.1590   -3.8340    0.0000 P   0  0
   22.5710   -4.5480    0.0000 O   0  0
   21.7460   -3.1190    0.0000 O   0  5
   22.8730   -3.4210    0.0000 O   0  0
   23.5880   -3.8340    0.0000 C   0  0
   24.3020   -3.4210    0.0000 C   0  0
   25.0170   -3.8340    0.0000 N   0  3
   25.4290   -3.1190    0.0000 C   0  0
   25.7310   -4.2460    0.0000 C   0  0
   24.6040   -4.5480    0.0000 C   0  0
   22.8730   -6.7210    0.0000 C   0  0
   22.1590   -6.3090    0.0000 C   0  0
   22.1590   -5.4840    0.0000 C   0  0
   22.8730   -5.0710    0.0000 C   0  0
   23.5880   -5.4840    0.0000 C   0  0
   24.3020   -5.0710    0.0000 C   0  0
   25.0170   -5.4840    0.0000 C   0  0
   25.0170   -6.3090    0.0000 C   0  0
   25.7310   -6.7210    0.0000 C   0  0
   25.7310   -7.5460    0.0000 C   0  0
   25.0170   -7.9590    0.0000 C   0  0
   25.0170   -8.7840    0.0000 C   0  0
   24.3020   -9.1960    0.0000 C   0  0
   23.5880   -8.7840    0.0000 C   0  0
   22.8730   -9.1960    0.0000 C   0  0
   22.1590   -8.7840    0.0000 C   0  0
   22.1590   -7.9590    0.0000 C   0  0
   21.4440   -7.5460    0.0000 C   0  0
   21.4440   -6.7210    0.0000 C   0  0
   20.7300   -6.3090    0.0000 C   0  0
   20.0150   -6.7210    0.0000 O   0  0
   16.4430   -6.3090    0.0000 C   0  0
   15.7280   -6.7210    0.0000 C   0  0
   15.7280   -7.5460    0.0000 C   0  0
   15.0140   -7.9590    0.0000 C   0  0
   14.3000   -7.5460    0.0000 C   0  0
   13.5850   -7.9590    0.0000 C   0  0
   12.8710   -7.5460    0.0000 C   0  0
   12.8710   -6.7210    0.0000 C   0  0
   12.1560   -6.3090    0.0000 C   0  0
   12.1560   -5.4840    0.0000 C   0  0
   12.8710   -5.0710    0.0000 C   0  0
   12.8710   -4.2460    0.0000 C   0  0
   13.5850   -3.8340    0.0000 C   0  0
   14.3000   -4.2460    0.0000 C   0  0
   15.0140   -3.8340    0.0000 C   0  0
   15.7280   -4.2460    0.0000 C   0  0
   16.4430   -3.8340    0.0000 C   0  0
   17.1580   -4.2460    0.0000 C   0  0
   17.8720   -3.8340    0.0000 C   0  0
   18.5860   -4.2460    0.0000 C   0  0
   18.5860   -5.0710    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08510

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15186

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.2060   -8.2530    0.0000 C   0  0
   18.4920   -8.6660    0.0000 C   0  0  1  0  0  0
   17.7770   -8.2530    0.0000 C   0  0
   19.9210   -8.6660    0.0000 O   0  0
   17.0630   -8.6660    0.0000 O   0  0
   18.4920   -9.4900    0.0000 O   0  0
   20.6350   -8.2530    0.0000 P   0  0
   21.0480   -8.9680    0.0000 O   0  0
   20.2230   -7.5390    0.0000 O   0  5
   21.3500   -7.8400    0.0000 O   0  0
   22.0640   -8.2530    0.0000 C   0  0
   22.7790   -7.8400    0.0000 C   0  0
   23.4930   -8.2530    0.0000 N   0  3
   23.9060   -7.5390    0.0000 C   0  0
   24.2080   -8.6660    0.0000 C   0  0
   23.0810   -8.9680    0.0000 C   0  0
   14.9200   -9.9030    0.0000 C   0  0
   15.6340   -9.4900    0.0000 C   0  0
   16.3490   -9.9030    0.0000 C   0  0
   16.3490  -10.7280    0.0000 C   0  0
   15.6340  -11.1400    0.0000 C   0  0
   15.6340  -11.9660    0.0000 C   0  0
   14.9200  -12.3780    0.0000 C   0  0
   14.2050  -11.9660    0.0000 C   0  0
   13.4910  -12.3780    0.0000 C   0  0
   12.7760  -11.9660    0.0000 C   0  0
   12.7760  -11.1400    0.0000 C   0  0
   12.0620  -10.7280    0.0000 C   0  0
   12.0620   -9.9030    0.0000 C   0  0
   12.7760   -9.4900    0.0000 C   0  0
   12.7760   -8.6660    0.0000 C   0  0
   13.4910   -8.2530    0.0000 C   0  0
   14.2050   -8.6660    0.0000 C   0  0
   14.9200   -8.2530    0.0000 C   0  0
   15.6340   -8.6660    0.0000 C   0  0
   16.3490   -8.2530    0.0000 C   0  0
   16.3490   -7.4280    0.0000 O   0  0
   18.4920  -11.9660    0.0000 C   0  0
   18.4920  -11.1400    0.0000 C   0  0
   19.2060  -10.7280    0.0000 C   0  0
   19.9210  -11.1400    0.0000 C   0  0
   19.9210  -11.9660    0.0000 C   0  0
   20.6350  -12.3780    0.0000 C   0  0
   20.6350  -13.2030    0.0000 C   0  0
   19.9210  -13.6160    0.0000 C   0  0
   19.9210  -14.4400    0.0000 C   0  0
   19.2060  -14.8530    0.0000 C   0  0
   18.4920  -14.4400    0.0000 C   0  0
   17.7770  -14.8530    0.0000 C   0  0
   17.0630  -14.4400    0.0000 C   0  0
   17.0630  -13.6160    0.0000 C   0  0
   16.3490  -13.2030    0.0000 C   0  0
   16.3490  -12.3780    0.0000 C   0  0
   17.0630  -11.9660    0.0000 C   0  0
   17.0630  -11.1400    0.0000 C   0  0
   17.7770  -10.7280    0.0000 C   0  0
   17.7770   -9.9030    0.0000 C   0  0
   17.0630   -9.4900    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08511

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15187

> <Molecular_Formula>
C48H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.530856

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.4540    0.4720    0.0000 C   0  0
   22.7390    0.0600    0.0000 C   0  0  1  0  0  0
   22.7390   -0.7650    0.0000 C   0  0
   24.1680    0.0600    0.0000 O   0  0
   23.4540   -1.1780    0.0000 O   0  0
   22.0250    0.4720    0.0000 O   0  0
   24.8830    0.4720    0.0000 P   0  0
   25.2950   -0.2420    0.0000 O   0  0
   24.4700    1.1860    0.0000 O   0  5
   25.5970    0.8850    0.0000 O   0  0
   26.3120    0.4720    0.0000 C   0  0
   27.0260    0.8850    0.0000 C   0  0
   27.7400    0.4720    0.0000 N   0  3
   28.1530    1.1860    0.0000 C   0  0
   28.4550    0.0600    0.0000 C   0  0
   27.3280   -0.2420    0.0000 C   0  0
   25.5970   -2.4150    0.0000 C   0  0
   24.8830   -2.0030    0.0000 C   0  0
   24.8830   -1.1780    0.0000 C   0  0
   25.5970   -0.7650    0.0000 C   0  0
   26.3120   -1.1780    0.0000 C   0  0
   27.0260   -0.7650    0.0000 C   0  0
   27.7400   -1.1780    0.0000 C   0  0
   27.7400   -2.0030    0.0000 C   0  0
   28.4550   -2.4150    0.0000 C   0  0
   28.4550   -3.2400    0.0000 C   0  0
   27.7400   -3.6530    0.0000 C   0  0
   27.7400   -4.4780    0.0000 C   0  0
   27.0260   -4.8900    0.0000 C   0  0
   26.3120   -4.4780    0.0000 C   0  0
   25.5970   -4.8900    0.0000 C   0  0
   24.8830   -4.4780    0.0000 C   0  0
   24.8830   -3.6530    0.0000 C   0  0
   24.1680   -3.2400    0.0000 C   0  0
   24.1680   -2.4150    0.0000 C   0  0
   23.4540   -2.0030    0.0000 C   0  0
   22.7390   -2.4150    0.0000 O   0  0
    6.3060    0.4720    0.0000 C   0  0
    7.0210    0.0600    0.0000 C   0  0
    7.7350    0.4720    0.0000 C   0  0
    8.4500    0.0600    0.0000 C   0  0
    9.1640    0.4720    0.0000 C   0  0
    9.8790    0.0600    0.0000 C   0  0
   10.5930    0.4720    0.0000 C   0  0
   11.3080    0.0600    0.0000 C   0  0
   12.0220    0.4720    0.0000 C   0  0
   12.7370    0.0600    0.0000 C   0  0
   13.4510    0.4720    0.0000 C   0  0
   14.1660    0.0600    0.0000 C   0  0
   14.8800    0.4720    0.0000 C   0  0
   15.5940    0.0600    0.0000 C   0  0
   16.3090    0.4720    0.0000 C   0  0
   17.0230    0.0600    0.0000 C   0  0
   17.7380    0.4720    0.0000 C   0  0
   18.4520    0.0600    0.0000 C   0  0
   19.1670    0.4720    0.0000 C   0  0
   19.8810    0.0600    0.0000 C   0  0
   20.5960    0.4720    0.0000 C   0  0
   21.3100    0.0600    0.0000 C   0  0
   21.3100   -0.7650    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:0)

> <Source_Id>
HMDB08512

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15188

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.9400  -12.3560    0.0000 C   0  0
   23.2260  -11.9440    0.0000 C   0  0  1  0  0  0
   23.2260  -11.1190    0.0000 C   0  0
   24.6540  -11.9440    0.0000 O   0  0
   22.5110  -10.7060    0.0000 O   0  0
   22.5110  -12.3560    0.0000 O   0  0
   25.3690  -12.3560    0.0000 P   0  0
   25.7810  -11.6420    0.0000 O   0  0
   24.9560  -13.0710    0.0000 O   0  5
   26.0830  -12.7690    0.0000 O   0  0
   26.7980  -12.3560    0.0000 C   0  0
   27.5120  -12.7690    0.0000 C   0  0
   28.2270  -12.3560    0.0000 N   0  3
   28.6390  -13.0710    0.0000 C   0  0
   28.9410  -11.9440    0.0000 C   0  0
   27.8140  -11.6420    0.0000 C   0  0
   20.3680   -9.4690    0.0000 C   0  0
   21.0820   -9.8820    0.0000 C   0  0
   21.0820  -10.7060    0.0000 C   0  0
   20.3680  -11.1190    0.0000 C   0  0
   19.6530  -10.7060    0.0000 C   0  0
   18.9390  -11.1190    0.0000 C   0  0
   18.2240  -10.7060    0.0000 C   0  0
   18.2240   -9.8820    0.0000 C   0  0
   17.5100   -9.4690    0.0000 C   0  0
   17.5100   -8.6440    0.0000 C   0  0
   18.2240   -8.2320    0.0000 C   0  0
   18.2240   -7.4060    0.0000 C   0  0
   18.9390   -6.9940    0.0000 C   0  0
   19.6530   -7.4060    0.0000 C   0  0
   20.3680   -6.9940    0.0000 C   0  0
   21.0820   -7.4060    0.0000 C   0  0
   21.0820   -8.2320    0.0000 C   0  0
   21.7970   -8.6440    0.0000 C   0  0
   21.7970   -9.4690    0.0000 C   0  0
   22.5110   -9.8820    0.0000 C   0  0
   23.2260   -9.4690    0.0000 O   0  0
   15.3660  -17.3060    0.0000 C   0  0
   14.6520  -16.8940    0.0000 C   0  0
   14.6520  -16.0690    0.0000 C   0  0
   13.9370  -15.6560    0.0000 C   0  0
   13.9370  -14.8320    0.0000 C   0  0
   13.2230  -14.4190    0.0000 C   0  0
   13.2230  -13.5940    0.0000 C   0  0
   12.5080  -13.1820    0.0000 C   0  0
   12.5080  -12.3560    0.0000 C   0  0
   13.2230  -11.9440    0.0000 C   0  0
   13.9370  -12.3560    0.0000 C   0  0
   14.6520  -11.9440    0.0000 C   0  0
   15.3660  -12.3560    0.0000 C   0  0
   16.0810  -11.9440    0.0000 C   0  0
   16.7950  -12.3560    0.0000 C   0  0
   17.5100  -11.9440    0.0000 C   0  0
   18.2240  -12.3560    0.0000 C   0  0
   18.9390  -11.9440    0.0000 C   0  0
   19.6530  -12.3560    0.0000 C   0  0
   20.3680  -11.9440    0.0000 C   0  0
   21.0820  -12.3560    0.0000 C   0  0
   21.7970  -11.9440    0.0000 C   0  0
   21.7970  -11.1190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z))

> <Source_Id>
HMDB08513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15189

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   24.8150  -11.0380    0.0000 C   0  0
   24.1010  -10.6250    0.0000 C   0  0  1  0  0  0
   24.1010   -9.8000    0.0000 C   0  0
   25.5300  -10.6250    0.0000 O   0  0
   23.3860   -9.3880    0.0000 O   0  0
   23.3860  -11.0380    0.0000 O   0  0
   26.2440  -11.0380    0.0000 P   0  0
   26.6560  -10.3230    0.0000 O   0  0
   25.8320  -11.7520    0.0000 O   0  5
   26.9580  -11.4500    0.0000 O   0  0
   27.6730  -11.0380    0.0000 C   0  0
   28.3870  -11.4500    0.0000 C   0  0
   29.1020  -11.0380    0.0000 N   0  3
   29.5140  -11.7520    0.0000 C   0  0
   29.8160  -10.6250    0.0000 C   0  0
   28.6890  -10.3230    0.0000 C   0  0
   21.2430   -8.1500    0.0000 C   0  0
   21.9570   -8.5630    0.0000 C   0  0
   21.9570   -9.3880    0.0000 C   0  0
   21.2430   -9.8000    0.0000 C   0  0
   20.5280   -9.3880    0.0000 C   0  0
   19.8140   -9.8000    0.0000 C   0  0
   19.0990   -9.3880    0.0000 C   0  0
   19.0990   -8.5630    0.0000 C   0  0
   18.3850   -8.1500    0.0000 C   0  0
   18.3850   -7.3250    0.0000 C   0  0
   19.0990   -6.9130    0.0000 C   0  0
   19.0990   -6.0880    0.0000 C   0  0
   19.8140   -5.6750    0.0000 C   0  0
   20.5280   -6.0880    0.0000 C   0  0
   21.2430   -5.6750    0.0000 C   0  0
   21.9570   -6.0880    0.0000 C   0  0
   21.9570   -6.9130    0.0000 C   0  0
   22.6720   -7.3250    0.0000 C   0  0
   22.6720   -8.1500    0.0000 C   0  0
   23.3860   -8.5630    0.0000 C   0  0
   24.1010   -8.1500    0.0000 O   0  0
   16.2410  -13.5130    0.0000 C   0  0
   15.5270  -13.1000    0.0000 C   0  0
   14.8120  -13.5130    0.0000 C   0  0
   14.0980  -13.1000    0.0000 C   0  0
   13.3840  -13.5130    0.0000 C   0  0
   12.6690  -13.1000    0.0000 C   0  0
   12.6690  -12.2750    0.0000 C   0  0
   13.3840  -11.8630    0.0000 C   0  0
   13.3840  -11.0380    0.0000 C   0  0
   14.0980  -10.6250    0.0000 C   0  0
   14.8120  -11.0380    0.0000 C   0  0
   15.5270  -10.6250    0.0000 C   0  0
   16.2410  -11.0380    0.0000 C   0  0
   16.9560  -10.6250    0.0000 C   0  0
   17.6700  -11.0380    0.0000 C   0  0
   18.3850  -10.6250    0.0000 C   0  0
   19.0990  -11.0380    0.0000 C   0  0
   19.8140  -10.6250    0.0000 C   0  0
   20.5280  -11.0380    0.0000 C   0  0
   21.2430  -10.6250    0.0000 C   0  0
   21.9570  -11.0380    0.0000 C   0  0
   22.6720  -10.6250    0.0000 C   0  0
   22.6720   -9.8000    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08514

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15190

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.7280  -10.3360    0.0000 C   0  0
   21.0140   -9.9240    0.0000 C   0  0  1  0  0  0
   21.0140   -9.0990    0.0000 C   0  0
   22.4430   -9.9240    0.0000 O   0  0
   20.2990   -8.6860    0.0000 O   0  0
   20.2990  -10.3360    0.0000 O   0  0
   23.1570  -10.3360    0.0000 P   0  0
   23.5700   -9.6220    0.0000 O   0  0
   22.7450  -11.0510    0.0000 O   0  5
   23.8720  -10.7490    0.0000 O   0  0
   24.5860  -10.3360    0.0000 C   0  0
   25.3010  -10.7490    0.0000 C   0  0
   26.0150  -10.3360    0.0000 N   0  3
   26.4280  -11.0510    0.0000 C   0  0
   26.7300   -9.9240    0.0000 C   0  0
   25.6030   -9.6220    0.0000 C   0  0
   18.1560   -7.4490    0.0000 C   0  0
   18.8700   -7.8610    0.0000 C   0  0
   18.8700   -8.6860    0.0000 C   0  0
   18.1560   -9.0990    0.0000 C   0  0
   17.4410   -8.6860    0.0000 C   0  0
   16.7270   -9.0990    0.0000 C   0  0
   16.0120   -8.6860    0.0000 C   0  0
   16.0120   -7.8610    0.0000 C   0  0
   15.2980   -7.4490    0.0000 C   0  0
   15.2980   -6.6240    0.0000 C   0  0
   16.0120   -6.2110    0.0000 C   0  0
   16.0120   -5.3860    0.0000 C   0  0
   16.7270   -4.9740    0.0000 C   0  0
   17.4410   -5.3860    0.0000 C   0  0
   18.1560   -4.9740    0.0000 C   0  0
   18.8700   -5.3860    0.0000 C   0  0
   18.8700   -6.2110    0.0000 C   0  0
   19.5850   -6.6240    0.0000 C   0  0
   19.5850   -7.4490    0.0000 C   0  0
   20.2990   -7.8610    0.0000 C   0  0
   21.0140   -7.4490    0.0000 O   0  0
   15.2980  -11.5740    0.0000 C   0  0
   16.0120  -11.1610    0.0000 C   0  0
   16.7270  -11.5740    0.0000 C   0  0
   16.7270  -12.3990    0.0000 C   0  0
   17.4410  -12.8110    0.0000 C   0  0
   17.4410  -13.6360    0.0000 C   0  0
   16.7270  -14.0490    0.0000 C   0  0
   16.0120  -13.6360    0.0000 C   0  0
   15.2980  -14.0490    0.0000 C   0  0
   14.5840  -13.6360    0.0000 C   0  0
   14.5840  -12.8110    0.0000 C   0  0
   13.8690  -12.3990    0.0000 C   0  0
   13.8690  -11.5740    0.0000 C   0  0
   14.5840  -11.1610    0.0000 C   0  0
   14.5840  -10.3360    0.0000 C   0  0
   15.2980   -9.9240    0.0000 C   0  0
   16.0120  -10.3360    0.0000 C   0  0
   16.7270   -9.9240    0.0000 C   0  0
   17.4410  -10.3360    0.0000 C   0  0
   18.1560   -9.9240    0.0000 C   0  0
   18.8700  -10.3360    0.0000 C   0  0
   19.5850   -9.9240    0.0000 C   0  0
   19.5850   -9.0990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08515

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15191

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.0130   -7.3990    0.0000 C   0  0
   17.2980   -7.8120    0.0000 C   0  0  1  0  0  0
   16.5840   -7.3990    0.0000 C   0  0
   18.7280   -7.8120    0.0000 O   0  0
   15.8700   -7.8120    0.0000 O   0  0
   17.2980   -8.6360    0.0000 O   0  0
   19.4420   -7.3990    0.0000 P   0  0
   19.8540   -8.1140    0.0000 O   0  0
   19.0290   -6.6840    0.0000 O   0  5
   20.1560   -6.9860    0.0000 O   0  0
   20.8710   -7.3990    0.0000 C   0  0
   21.5850   -6.9860    0.0000 C   0  0
   22.3000   -7.3990    0.0000 N   0  3
   22.7120   -6.6840    0.0000 C   0  0
   23.0140   -7.8120    0.0000 C   0  0
   21.8870   -8.1140    0.0000 C   0  0
   13.7260   -9.0490    0.0000 C   0  0
   14.4410   -8.6360    0.0000 C   0  0
   15.1550   -9.0490    0.0000 C   0  0
   15.1550   -9.8740    0.0000 C   0  0
   14.4410  -10.2860    0.0000 C   0  0
   14.4410  -11.1120    0.0000 C   0  0
   13.7260  -11.5240    0.0000 C   0  0
   13.0120  -11.1120    0.0000 C   0  0
   12.2970  -11.5240    0.0000 C   0  0
   11.5830  -11.1120    0.0000 C   0  0
   11.5830  -10.2860    0.0000 C   0  0
   10.8680   -9.8740    0.0000 C   0  0
   10.8680   -9.0490    0.0000 C   0  0
   11.5830   -8.6360    0.0000 C   0  0
   11.5830   -7.8120    0.0000 C   0  0
   12.2970   -7.3990    0.0000 C   0  0
   13.0120   -7.8120    0.0000 C   0  0
   13.7260   -7.3990    0.0000 C   0  0
   14.4410   -7.8120    0.0000 C   0  0
   15.1550   -7.3990    0.0000 C   0  0
   15.1550   -6.5740    0.0000 O   0  0
   21.5850  -13.5860    0.0000 C   0  0
   20.8710  -13.9990    0.0000 C   0  0
   20.8710  -14.8240    0.0000 C   0  0
   20.1560  -15.2360    0.0000 C   0  0
   20.1560  -16.0610    0.0000 C   0  0
   19.4420  -16.4740    0.0000 C   0  0
   18.7280  -16.0610    0.0000 C   0  0
   18.7280  -15.2360    0.0000 C   0  0
   18.0130  -14.8240    0.0000 C   0  0
   18.0130  -13.9990    0.0000 C   0  0
   18.7280  -13.5860    0.0000 C   0  0
   18.7280  -12.7620    0.0000 C   0  0
   19.4420  -12.3490    0.0000 C   0  0
   20.1560  -12.7620    0.0000 C   0  0
   20.8710  -12.3490    0.0000 C   0  0
   20.8710  -11.5240    0.0000 C   0  0
   20.1560  -11.1120    0.0000 C   0  0
   19.4420  -11.5240    0.0000 C   0  0
   18.7280  -11.1120    0.0000 C   0  0
   18.7280  -10.2860    0.0000 C   0  0
   18.0130   -9.8740    0.0000 C   0  0
   18.0130   -9.0490    0.0000 C   0  0
   18.7280   -8.6360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08516

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15192

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.3100  -10.1420    0.0000 C   0  0
   20.5950   -9.7300    0.0000 C   0  0  1  0  0  0
   20.5950   -8.9050    0.0000 C   0  0
   22.0240   -9.7300    0.0000 O   0  0
   19.8810   -8.4920    0.0000 O   0  0
   19.8810  -10.1420    0.0000 O   0  0
   22.7390  -10.1420    0.0000 P   0  0
   23.1510   -9.4280    0.0000 O   0  0
   22.3260  -10.8570    0.0000 O   0  5
   23.4530  -10.5550    0.0000 O   0  0
   24.1680  -10.1420    0.0000 C   0  0
   24.8820  -10.5550    0.0000 C   0  0
   25.5960  -10.1420    0.0000 N   0  3
   26.0090  -10.8570    0.0000 C   0  0
   26.3110   -9.7300    0.0000 C   0  0
   25.1840   -9.4280    0.0000 C   0  0
   17.7370   -7.2550    0.0000 C   0  0
   18.4520   -7.6670    0.0000 C   0  0
   18.4520   -8.4920    0.0000 C   0  0
   17.7370   -8.9050    0.0000 C   0  0
   17.0230   -8.4920    0.0000 C   0  0
   16.3080   -8.9050    0.0000 C   0  0
   15.5940   -8.4920    0.0000 C   0  0
   15.5940   -7.6670    0.0000 C   0  0
   14.8790   -7.2550    0.0000 C   0  0
   14.8790   -6.4300    0.0000 C   0  0
   15.5940   -6.0170    0.0000 C   0  0
   15.5940   -5.1920    0.0000 C   0  0
   16.3080   -4.7800    0.0000 C   0  0
   17.0230   -5.1920    0.0000 C   0  0
   17.7370   -4.7800    0.0000 C   0  0
   18.4520   -5.1920    0.0000 C   0  0
   18.4520   -6.0170    0.0000 C   0  0
   19.1660   -6.4300    0.0000 C   0  0
   19.1660   -7.2550    0.0000 C   0  0
   19.8810   -7.6670    0.0000 C   0  0
   20.5950   -7.2550    0.0000 O   0  0
   16.3080  -11.3800    0.0000 C   0  0
   17.0230  -10.9670    0.0000 C   0  0
   17.7370  -11.3800    0.0000 C   0  0
   17.7370  -12.2050    0.0000 C   0  0
   17.0230  -12.6170    0.0000 C   0  0
   17.0230  -13.4420    0.0000 C   0  0
   16.3080  -13.8550    0.0000 C   0  0
   15.5940  -13.4420    0.0000 C   0  0
   14.8790  -13.8550    0.0000 C   0  0
   14.1650  -13.4420    0.0000 C   0  0
   14.1650  -12.6170    0.0000 C   0  0
   13.4500  -12.2050    0.0000 C   0  0
   13.4500  -11.3800    0.0000 C   0  0
   14.1650  -10.9670    0.0000 C   0  0
   14.1650  -10.1420    0.0000 C   0  0
   14.8790   -9.7300    0.0000 C   0  0
   15.5940  -10.1420    0.0000 C   0  0
   16.3080   -9.7300    0.0000 C   0  0
   17.0230  -10.1420    0.0000 C   0  0
   17.7370   -9.7300    0.0000 C   0  0
   18.4520  -10.1420    0.0000 C   0  0
   19.1660   -9.7300    0.0000 C   0  0
   19.1660   -8.9050    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))
LMGP01011058

> <Source_Id>
HMDB08517
LMGP01011058

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15193

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   18.7720   -7.6220    0.0000 C   0  0
   18.0580   -8.0340    0.0000 C   0  0  1  0  0  0
   17.3430   -7.6220    0.0000 C   0  0
   19.4870   -8.0340    0.0000 O   0  0
   16.6290   -8.0340    0.0000 O   0  0
   18.0580   -8.8590    0.0000 O   0  0
   20.2010   -7.6220    0.0000 P   0  0
   20.6140   -8.3360    0.0000 O   0  0
   19.7890   -6.9070    0.0000 O   0  5
   20.9160   -7.2090    0.0000 O   0  0
   21.6300   -7.6220    0.0000 C   0  0
   22.3440   -7.2090    0.0000 C   0  0
   23.0590   -7.6220    0.0000 N   0  3
   23.4720   -6.9070    0.0000 C   0  0
   23.7740   -8.0340    0.0000 C   0  0
   22.6460   -8.3360    0.0000 C   0  0
   14.4850   -9.2720    0.0000 C   0  0
   15.2000   -8.8590    0.0000 C   0  0
   15.9140   -9.2720    0.0000 C   0  0
   15.9140  -10.0970    0.0000 C   0  0
   15.2000  -10.5090    0.0000 C   0  0
   15.2000  -11.3340    0.0000 C   0  0
   14.4850  -11.7470    0.0000 C   0  0
   13.7710  -11.3340    0.0000 C   0  0
   13.0560  -11.7470    0.0000 C   0  0
   12.3420  -11.3340    0.0000 C   0  0
   12.3420  -10.5090    0.0000 C   0  0
   11.6280  -10.0970    0.0000 C   0  0
   11.6280   -9.2720    0.0000 C   0  0
   12.3420   -8.8590    0.0000 C   0  0
   12.3420   -8.0340    0.0000 C   0  0
   13.0560   -7.6220    0.0000 C   0  0
   13.7710   -8.0340    0.0000 C   0  0
   14.4850   -7.6220    0.0000 C   0  0
   15.2000   -8.0340    0.0000 C   0  0
   15.9140   -7.6220    0.0000 C   0  0
   15.9140   -6.7970    0.0000 O   0  0
   23.0590  -15.0470    0.0000 C   0  0
   22.3440  -15.4590    0.0000 C   0  0
   22.3440  -16.2840    0.0000 C   0  0
   21.6300  -16.6970    0.0000 C   0  0
   20.9160  -16.2840    0.0000 C   0  0
   20.2010  -16.6970    0.0000 C   0  0
   19.4870  -16.2840    0.0000 C   0  0
   19.4870  -15.4590    0.0000 C   0  0
   18.7720  -15.0470    0.0000 C   0  0
   18.7720  -14.2220    0.0000 C   0  0
   19.4870  -13.8090    0.0000 C   0  0
   19.4870  -12.9840    0.0000 C   0  0
   20.2010  -12.5720    0.0000 C   0  0
   20.9160  -12.9840    0.0000 C   0  0
   21.6300  -12.5720    0.0000 C   0  0
   21.6300  -11.7470    0.0000 C   0  0
   20.9160  -11.3340    0.0000 C   0  0
   20.2010  -11.7470    0.0000 C   0  0
   19.4870  -11.3340    0.0000 C   0  0
   19.4870  -10.5090    0.0000 C   0  0
   18.7720  -10.0970    0.0000 C   0  0
   18.7720   -9.2720    0.0000 C   0  0
   19.4870   -8.8590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01011059

> <Source_Id>
HMDB08518
LMGP01011059

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15194

> <Molecular_Formula>
C50H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.546506

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   22.8720   -0.1640    0.0000 C   0  0
   22.1570   -0.5770    0.0000 C   0  0  1  0  0  0
   22.1570   -1.4020    0.0000 C   0  0
   23.5860   -0.5770    0.0000 O   0  0
   22.8720   -1.8140    0.0000 O   0  0
   21.4430   -0.1640    0.0000 O   0  0
   24.3000   -0.1640    0.0000 P   0  0
   24.7130   -0.8790    0.0000 O   0  0
   23.8880    0.5500    0.0000 O   0  5
   25.0150    0.2480    0.0000 O   0  0
   25.7290   -0.1640    0.0000 C   0  0
   26.4440    0.2480    0.0000 C   0  0
   27.1580   -0.1640    0.0000 N   0  3
   27.5710    0.5500    0.0000 C   0  0
   27.8730   -0.5770    0.0000 C   0  0
   26.7460   -0.8790    0.0000 C   0  0
   25.0150   -3.0520    0.0000 C   0  0
   24.3000   -2.6390    0.0000 C   0  0
   24.3000   -1.8140    0.0000 C   0  0
   25.0150   -1.4020    0.0000 C   0  0
   25.7290   -1.8140    0.0000 C   0  0
   26.4440   -1.4020    0.0000 C   0  0
   27.1580   -1.8140    0.0000 C   0  0
   27.1580   -2.6390    0.0000 C   0  0
   27.8730   -3.0520    0.0000 C   0  0
   27.8730   -3.8770    0.0000 C   0  0
   27.1580   -4.2890    0.0000 C   0  0
   27.1580   -5.1140    0.0000 C   0  0
   26.4440   -5.5270    0.0000 C   0  0
   25.7290   -5.1140    0.0000 C   0  0
   25.0150   -5.5270    0.0000 C   0  0
   24.3000   -5.1140    0.0000 C   0  0
   24.3000   -4.2890    0.0000 C   0  0
   23.5860   -3.8770    0.0000 C   0  0
   23.5860   -3.0520    0.0000 C   0  0
   22.8720   -2.6390    0.0000 C   0  0
   22.1570   -3.0520    0.0000 O   0  0
    4.2950   -0.1640    0.0000 C   0  0
    5.0100   -0.5770    0.0000 C   0  0
    5.7240   -0.1640    0.0000 C   0  0
    6.4390   -0.5770    0.0000 C   0  0
    7.1530   -0.1640    0.0000 C   0  0
    7.8680   -0.5770    0.0000 C   0  0
    8.5820   -0.1640    0.0000 C   0  0
    9.2970   -0.5770    0.0000 C   0  0
   10.0110   -0.1640    0.0000 C   0  0
   10.7260   -0.5770    0.0000 C   0  0
   11.4400   -0.1640    0.0000 C   0  0
   12.1540   -0.5770    0.0000 C   0  0
   12.8690   -0.1640    0.0000 C   0  0
   13.5830   -0.5770    0.0000 C   0  0
   14.2980   -0.1640    0.0000 C   0  0
   15.0120   -0.5770    0.0000 C   0  0
   15.7270   -0.1640    0.0000 C   0  0
   16.4410   -0.5770    0.0000 C   0  0
   17.1560   -0.1640    0.0000 C   0  0
   17.8700   -0.5770    0.0000 C   0  0
   18.5850   -0.1640    0.0000 C   0  0
   19.2990   -0.5770    0.0000 C   0  0
   20.0140   -0.1640    0.0000 C   0  0
   20.7280   -0.5770    0.0000 C   0  0
   20.7280   -1.4020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/24:0)
PC(22:5(7Z,10Z,13Z,16Z,19Z)/24:0)

> <Source_Id>
HMDB08519
HMDB08716

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15195

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   24.7300  -13.1930    0.0000 C   0  0
   24.0150  -12.7800    0.0000 C   0  0  1  0  0  0
   24.0150  -11.9550    0.0000 C   0  0
   25.4440  -12.7800    0.0000 O   0  0
   23.3010  -11.5430    0.0000 O   0  0
   23.3010  -13.1930    0.0000 O   0  0
   26.1580  -13.1930    0.0000 P   0  0
   26.5710  -12.4780    0.0000 O   0  0
   25.7460  -13.9070    0.0000 O   0  5
   26.8730  -13.6050    0.0000 O   0  0
   27.5870  -13.1930    0.0000 C   0  0
   28.3020  -13.6050    0.0000 C   0  0
   29.0160  -13.1930    0.0000 N   0  3
   29.4290  -13.9070    0.0000 C   0  0
   29.7310  -12.7800    0.0000 C   0  0
   28.6040  -12.4780    0.0000 C   0  0
   21.1570  -10.3050    0.0000 C   0  0
   21.8720  -10.7180    0.0000 C   0  0
   21.8720  -11.5430    0.0000 C   0  0
   21.1570  -11.9550    0.0000 C   0  0
   20.4430  -11.5430    0.0000 C   0  0
   19.7280  -11.9550    0.0000 C   0  0
   19.0140  -11.5430    0.0000 C   0  0
   19.0140  -10.7180    0.0000 C   0  0
   18.2990  -10.3050    0.0000 C   0  0
   18.2990   -9.4800    0.0000 C   0  0
   19.0140   -9.0680    0.0000 C   0  0
   19.0140   -8.2430    0.0000 C   0  0
   19.7280   -7.8300    0.0000 C   0  0
   20.4430   -8.2430    0.0000 C   0  0
   21.1570   -7.8300    0.0000 C   0  0
   21.8720   -8.2430    0.0000 C   0  0
   21.8720   -9.0680    0.0000 C   0  0
   22.5860   -9.4800    0.0000 C   0  0
   22.5860  -10.3050    0.0000 C   0  0
   23.3010  -10.7180    0.0000 C   0  0
   24.0150  -10.3050    0.0000 O   0  0
   14.7270  -18.1430    0.0000 C   0  0
   14.0120  -17.7300    0.0000 C   0  0
   14.0120  -16.9050    0.0000 C   0  0
   13.2980  -16.4930    0.0000 C   0  0
   13.2980  -15.6680    0.0000 C   0  0
   12.5840  -15.2550    0.0000 C   0  0
   12.5840  -14.4300    0.0000 C   0  0
   11.8690  -14.0180    0.0000 C   0  0
   11.8690  -13.1930    0.0000 C   0  0
   12.5840  -12.7800    0.0000 C   0  0
   13.2980  -13.1930    0.0000 C   0  0
   14.0120  -12.7800    0.0000 C   0  0
   14.7270  -13.1930    0.0000 C   0  0
   15.4410  -12.7800    0.0000 C   0  0
   16.1560  -13.1930    0.0000 C   0  0
   16.8700  -12.7800    0.0000 C   0  0
   17.5850  -13.1930    0.0000 C   0  0
   18.2990  -12.7800    0.0000 C   0  0
   19.0140  -13.1930    0.0000 C   0  0
   19.7280  -12.7800    0.0000 C   0  0
   20.4430  -13.1930    0.0000 C   0  0
   21.1570  -12.7800    0.0000 C   0  0
   21.8720  -13.1930    0.0000 C   0  0
   22.5860  -12.7800    0.0000 C   0  0
   22.5860  -11.9550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z))

> <Source_Id>
HMDB08520

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15196

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.9440   -7.5010    0.0000 C   0  0
   17.2290   -7.9140    0.0000 C   0  0
   16.5140   -7.5010    0.0000 C   0  0
   18.6580   -7.9140    0.0000 O   0  0
   15.8000   -7.9140    0.0000 O   0  0
   17.2290   -8.7380    0.0000 O   0  0
   19.3720   -7.5010    0.0000 P   0  0
   19.7850   -8.2160    0.0000 O   0  0
   18.9600   -6.7860    0.0000 O   0  5
   20.0870   -7.0880    0.0000 O   0  0
   20.8010   -7.5010    0.0000 C   0  0
   21.5160   -7.0880    0.0000 C   0  0
   22.2300   -7.5010    0.0000 N   0  3
   22.6430   -6.7860    0.0000 C   0  0
   22.9450   -7.9140    0.0000 C   0  0
   21.8180   -8.2160    0.0000 C   0  0
   13.6570   -9.1510    0.0000 C   0  0
   14.3710   -8.7380    0.0000 C   0  0
   15.0860   -9.1510    0.0000 C   0  0
   15.0860   -9.9760    0.0000 C   0  0
   14.3710  -10.3880    0.0000 C   0  0
   14.3710  -11.2140    0.0000 C   0  0
   13.6570  -11.6260    0.0000 C   0  0
   12.9420  -11.2140    0.0000 C   0  0
   12.2280  -11.6260    0.0000 C   0  0
   11.5130  -11.2140    0.0000 C   0  0
   11.5130  -10.3880    0.0000 C   0  0
   10.7990   -9.9760    0.0000 C   0  0
   10.7990   -9.1510    0.0000 C   0  0
   11.5130   -8.7380    0.0000 C   0  0
   11.5130   -7.9140    0.0000 C   0  0
   12.2280   -7.5010    0.0000 C   0  0
   12.9420   -7.9140    0.0000 C   0  0
   13.6570   -7.5010    0.0000 C   0  0
   14.3710   -7.9140    0.0000 C   0  0
   15.0860   -7.5010    0.0000 C   0  0
   15.0860   -6.6760    0.0000 O   0  0
   16.5140   -9.1510    0.0000 C   0  0
   16.5140   -9.9760    0.0000 C   0  0
   17.2290  -10.3880    0.0000 C   0  0
   17.2290  -11.2140    0.0000 C   0  0
   17.9440  -11.6260    0.0000 C   0  0
   17.9440  -12.4510    0.0000 C   0  0
   18.6580  -12.8640    0.0000 C   0  0
   18.6580  -13.6880    0.0000 C   0  0
   19.3720  -14.1010    0.0000 C   0  0
   19.3720  -14.9260    0.0000 C   0  0
   20.0870  -15.3380    0.0000 C   0  0
   20.0870  -16.1640    0.0000 C   0  0
   20.8010  -16.5760    0.0000 C   0  0
   20.8010  -17.4010    0.0000 C   0  0
   21.5160  -17.8140    0.0000 C   0  0
   21.5160  -18.6380    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm16:0)

> <Source_Id>
HMDB08521

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15197

> <Molecular_Formula>
C44H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.551591

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.5730  -15.3800    0.0000 C   0  0
   20.2870  -14.9670    0.0000 C   0  0
   21.0020  -15.3800    0.0000 C   0  0
   18.8580  -14.9670    0.0000 O   0  0
   21.7160  -14.9670    0.0000 O   0  0
   20.2870  -14.1420    0.0000 O   0  0
   18.1440  -15.3800    0.0000 P   0  0
   17.7320  -14.6650    0.0000 O   0  0
   18.5560  -16.0940    0.0000 O   0  5
   17.4300  -15.7920    0.0000 O   0  0
   16.7150  -15.3800    0.0000 C   0  0
   16.0010  -15.7920    0.0000 C   0  0
   15.2860  -15.3800    0.0000 N   0  3
   14.8740  -16.0940    0.0000 C   0  0
   14.5720  -14.9670    0.0000 C   0  0
   15.6990  -14.6650    0.0000 C   0  0
   31.0040  -16.2050    0.0000 C   0  0
   30.2900  -16.6170    0.0000 C   0  0
   30.2900  -17.4420    0.0000 C   0  0
   29.5760  -17.8550    0.0000 C   0  0
   28.8610  -17.4420    0.0000 C   0  0
   28.1470  -17.8550    0.0000 C   0  0
   27.4320  -17.4420    0.0000 C   0  0
   27.4320  -16.6170    0.0000 C   0  0
   26.7180  -16.2050    0.0000 C   0  0
   26.7180  -15.3800    0.0000 C   0  0
   27.4320  -14.9670    0.0000 C   0  0
   27.4320  -14.1420    0.0000 C   0  0
   26.7180  -13.7300    0.0000 C   0  0
   26.0030  -14.1420    0.0000 C   0  0
   26.0030  -14.9670    0.0000 C   0  0
   25.2890  -15.3800    0.0000 C   0  0
   24.5740  -14.9670    0.0000 C   0  0
   23.8600  -15.3800    0.0000 C   0  0
   23.1450  -14.9670    0.0000 C   0  0
   22.4310  -15.3800    0.0000 C   0  0
   22.4310  -16.2050    0.0000 O   0  0
   19.5730  -13.7300    0.0000 C   0  0
   19.5730  -12.9050    0.0000 C   0  0
   20.2870  -12.4920    0.0000 C   0  0
   21.0020  -12.9050    0.0000 C   0  0
   21.7160  -12.4920    0.0000 C   0  0
   22.4310  -12.9050    0.0000 C   0  0
   23.1450  -12.4920    0.0000 C   0  0
   23.8600  -12.9050    0.0000 C   0  0
   24.5740  -12.4920    0.0000 C   0  0
   25.2890  -12.9050    0.0000 C   0  0
   26.0030  -12.4920    0.0000 C   0  0
   26.7180  -12.9050    0.0000 C   0  0
   27.4320  -12.4920    0.0000 C   0  0
   28.1470  -12.9050    0.0000 C   0  0
   28.8610  -12.4920    0.0000 C   0  0
   29.5760  -12.9050    0.0000 C   0  0
   30.2900  -12.4920    0.0000 C   0  0
   31.0040  -12.9050    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:0)

> <Source_Id>
HMDB08522

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15198

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.9380   -8.9920    0.0000 C   0  0
   19.2240   -9.4040    0.0000 C   0  0
   18.5100   -8.9920    0.0000 C   0  0
   20.6530   -9.4040    0.0000 O   0  0
   17.7950   -9.4040    0.0000 O   0  0
   19.2240  -10.2290    0.0000 O   0  0
   21.3680   -8.9920    0.0000 P   0  0
   21.7800   -9.7060    0.0000 O   0  0
   20.9550   -8.2770    0.0000 O   0  5
   22.0820   -8.5790    0.0000 O   0  0
   22.7960   -8.9920    0.0000 C   0  0
   23.5110   -8.5790    0.0000 C   0  0
   24.2250   -8.9920    0.0000 N   0  3
   24.6380   -8.2770    0.0000 C   0  0
   24.9400   -9.4040    0.0000 C   0  0
   23.8130   -9.7060    0.0000 C   0  0
   15.6520  -10.6420    0.0000 C   0  0
   16.3660  -10.2290    0.0000 C   0  0
   17.0810  -10.6420    0.0000 C   0  0
   17.0810  -11.4670    0.0000 C   0  0
   16.3660  -11.8790    0.0000 C   0  0
   16.3660  -12.7040    0.0000 C   0  0
   15.6520  -13.1170    0.0000 C   0  0
   14.9370  -12.7040    0.0000 C   0  0
   14.2230  -13.1170    0.0000 C   0  0
   13.5080  -12.7040    0.0000 C   0  0
   13.5080  -11.8790    0.0000 C   0  0
   12.7940  -11.4670    0.0000 C   0  0
   12.7940  -10.6420    0.0000 C   0  0
   13.5080  -10.2290    0.0000 C   0  0
   13.5080   -9.4040    0.0000 C   0  0
   14.2230   -8.9920    0.0000 C   0  0
   14.9370   -9.4040    0.0000 C   0  0
   15.6520   -8.9920    0.0000 C   0  0
   16.3660   -9.4040    0.0000 C   0  0
   17.0810   -8.9920    0.0000 C   0  0
   17.0810   -8.1670    0.0000 O   0  0
   18.5100  -10.6420    0.0000 C   0  0
   18.5100  -11.4670    0.0000 C   0  0
   19.2240  -11.8790    0.0000 C   0  0
   19.9380  -11.4670    0.0000 C   0  0
   20.6530  -11.8790    0.0000 C   0  0
   21.3680  -11.4670    0.0000 C   0  0
   22.0820  -11.8790    0.0000 C   0  0
   22.7960  -11.4670    0.0000 C   0  0
   23.5110  -11.8790    0.0000 C   0  0
   24.2250  -11.4670    0.0000 C   0  0
   24.9400  -11.8790    0.0000 C   0  0
   24.9400  -12.7040    0.0000 C   0  0
   24.2250  -13.1170    0.0000 C   0  0
   23.5110  -12.7040    0.0000 C   0  0
   22.7960  -13.1170    0.0000 C   0  0
   22.0820  -12.7040    0.0000 C   0  0
   21.3680  -13.1170    0.0000 C   0  0
   20.6530  -12.7040    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Source_Id>
HMDB08523

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15199

> <Molecular_Formula>
C46H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.567241

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.8730   -8.0770    0.0000 C   0  0
   19.1590   -8.4900    0.0000 C   0  0
   18.4440   -8.0770    0.0000 C   0  0
   20.5880   -8.4900    0.0000 O   0  0
   17.7300   -8.4900    0.0000 O   0  0
   19.1590   -9.3150    0.0000 O   0  0
   21.3020   -8.0770    0.0000 P   0  0
   21.7150   -8.7920    0.0000 O   0  0
   20.8900   -7.3630    0.0000 O   0  5
   22.0170   -7.6650    0.0000 O   0  0
   22.7310   -8.0770    0.0000 C   0  0
   23.4460   -7.6650    0.0000 C   0  0
   24.1600   -8.0770    0.0000 N   0  3
   24.5730   -7.3630    0.0000 C   0  0
   24.8750   -8.4900    0.0000 C   0  0
   23.7480   -8.7920    0.0000 C   0  0
   15.5860   -9.7270    0.0000 C   0  0
   16.3010   -9.3150    0.0000 C   0  0
   17.0150   -9.7270    0.0000 C   0  0
   17.0150  -10.5520    0.0000 C   0  0
   16.3010  -10.9650    0.0000 C   0  0
   16.3010  -11.7900    0.0000 C   0  0
   15.5860  -12.2020    0.0000 C   0  0
   14.8720  -11.7900    0.0000 C   0  0
   14.1580  -12.2020    0.0000 C   0  0
   13.4430  -11.7900    0.0000 C   0  0
   13.4430  -10.9650    0.0000 C   0  0
   12.7290  -10.5520    0.0000 C   0  0
   12.7290   -9.7270    0.0000 C   0  0
   13.4430   -9.3150    0.0000 C   0  0
   13.4430   -8.4900    0.0000 C   0  0
   14.1580   -8.0770    0.0000 C   0  0
   14.8720   -8.4900    0.0000 C   0  0
   15.5860   -8.0770    0.0000 C   0  0
   16.3010   -8.4900    0.0000 C   0  0
   17.0150   -8.0770    0.0000 C   0  0
   17.0150   -7.2520    0.0000 O   0  0
   18.4440   -9.7270    0.0000 C   0  0
   18.4440  -10.5520    0.0000 C   0  0
   19.1590  -10.9650    0.0000 C   0  0
   19.8730  -10.5520    0.0000 C   0  0
   20.5880  -10.9650    0.0000 C   0  0
   21.3020  -10.5520    0.0000 C   0  0
   22.0170  -10.9650    0.0000 C   0  0
   22.7310  -10.5520    0.0000 C   0  0
   23.4460  -10.9650    0.0000 C   0  0
   23.4460  -11.7900    0.0000 C   0  0
   22.7310  -12.2020    0.0000 C   0  0
   22.0170  -11.7900    0.0000 C   0  0
   21.3020  -12.2020    0.0000 C   0  0
   20.5880  -11.7900    0.0000 C   0  0
   19.8730  -12.2020    0.0000 C   0  0
   19.1590  -11.7900    0.0000 C   0  0
   18.4440  -12.2020    0.0000 C   0  0
   17.7300  -11.7900    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 36  1  0
  6 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Source_Id>
HMDB08524

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15200

> <Molecular_Formula>
C46H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.567241

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   41.3380  -14.8990    0.0000 C   0  0
   41.3380  -15.7240    0.0000 C   0  0  1  0  0  0
   40.6230  -16.1370    0.0000 C   0  0
   42.0520  -14.4870    0.0000 O   0  0
   39.9080  -15.7240    0.0000 O   0  0
   42.0520  -16.1370    0.0000 O   0  0
   42.0520  -13.6620    0.0000 P   0  0
   41.2270  -13.6620    0.0000 O   0  0
   42.8770  -13.6620    0.0000 O   0  5
   42.0520  -12.8370    0.0000 O   0  0
   42.7660  -12.4240    0.0000 C   0  0
   42.7660  -11.5990    0.0000 C   0  0
   43.4810  -11.1870    0.0000 N   0  3
   43.8930  -11.9010    0.0000 C   0  0
   43.0680  -10.4720    0.0000 C   0  0
   44.1950  -10.7740    0.0000 C   0  0
   24.1900  -15.7240    0.0000 C   0  0
   24.9050  -16.1370    0.0000 C   0  0
   25.6190  -15.7240    0.0000 C   0  0
   26.3340  -16.1370    0.0000 C   0  0
   27.0480  -15.7240    0.0000 C   0  0
   27.7620  -16.1370    0.0000 C   0  0
   28.4770  -15.7240    0.0000 C   0  0
   29.1920  -16.1370    0.0000 C   0  0
   29.9060  -15.7240    0.0000 C   0  0
   30.6200  -16.1370    0.0000 C   0  0
   31.3350  -15.7240    0.0000 C   0  0
   32.0490  -16.1370    0.0000 C   0  0
   32.7640  -15.7240    0.0000 C   0  0
   33.4780  -16.1370    0.0000 C   0  0
   34.1930  -15.7240    0.0000 C   0  0
   34.9070  -16.1370    0.0000 C   0  0
   35.6220  -15.7240    0.0000 C   0  0
   36.3360  -16.1370    0.0000 C   0  0
   37.0510  -15.7240    0.0000 C   0  0
   37.7650  -16.1370    0.0000 C   0  0
   38.4800  -15.7240    0.0000 C   0  0
   39.1940  -16.1370    0.0000 C   0  0
   39.1940  -16.9620    0.0000 O   0  0
   52.0550  -16.1370    0.0000 C   0  0
   51.3400  -15.7240    0.0000 C   0  0
   50.6260  -16.1370    0.0000 C   0  0
   49.9110  -15.7240    0.0000 C   0  0
   49.1970  -16.1370    0.0000 C   0  0
   48.4820  -15.7240    0.0000 C   0  0
   47.7680  -16.1370    0.0000 C   0  0
   47.0530  -15.7240    0.0000 C   0  0
   46.3390  -16.1370    0.0000 C   0  0
   45.6240  -15.7240    0.0000 C   0  0
   44.9100  -16.1370    0.0000 C   0  0
   44.1950  -15.7240    0.0000 C   0  0
   43.4810  -16.1370    0.0000 C   0  0
   42.7660  -15.7240    0.0000 C   0  0
   42.7660  -14.8990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/14:0)
LMGP01011085

> <Source_Id>
HMDB08525
LMGP01011085

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15201

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   41.8880   -4.6900    0.0000 C   0  0
   41.8880   -3.8650    0.0000 C   0  0  1  0  0  0
   41.1730   -3.4530    0.0000 C   0  0
   41.1730   -5.1030    0.0000 O   0  0
   40.4590   -3.8650    0.0000 O   0  0
   42.6020   -3.4530    0.0000 O   0  0
   41.1730   -5.9280    0.0000 P   0  0
   41.9980   -5.9280    0.0000 O   0  0
   40.3480   -5.9280    0.0000 O   0  5
   41.1730   -6.7530    0.0000 O   0  0
   40.4590   -7.1650    0.0000 C   0  0
   40.4590   -7.9900    0.0000 C   0  0
   39.7440   -8.4030    0.0000 N   0  3
   39.3320   -7.6880    0.0000 C   0  0
   40.1570   -9.1170    0.0000 C   0  0
   39.0300   -8.8150    0.0000 C   0  0
   24.7400   -3.8650    0.0000 C   0  0
   25.4550   -3.4530    0.0000 C   0  0
   26.1690   -3.8650    0.0000 C   0  0
   26.8840   -3.4530    0.0000 C   0  0
   27.5980   -3.8650    0.0000 C   0  0
   28.3130   -3.4530    0.0000 C   0  0
   29.0270   -3.8650    0.0000 C   0  0
   29.7420   -3.4530    0.0000 C   0  0
   30.4560   -3.8650    0.0000 C   0  0
   31.1710   -3.4530    0.0000 C   0  0
   31.8850   -3.8650    0.0000 C   0  0
   32.6000   -3.4530    0.0000 C   0  0
   33.3140   -3.8650    0.0000 C   0  0
   34.0280   -3.4530    0.0000 C   0  0
   34.7430   -3.8650    0.0000 C   0  0
   35.4570   -3.4530    0.0000 C   0  0
   36.1720   -3.8650    0.0000 C   0  0
   36.8860   -3.4530    0.0000 C   0  0
   37.6010   -3.8650    0.0000 C   0  0
   38.3150   -3.4530    0.0000 C   0  0
   39.0300   -3.8650    0.0000 C   0  0
   39.7440   -3.4530    0.0000 C   0  0
   39.7440   -2.6280    0.0000 O   0  0
   48.3180   -0.9780    0.0000 C   0  0
   49.0320   -1.3900    0.0000 C   0  0
   49.0320   -2.2150    0.0000 C   0  0
   49.7470   -2.6280    0.0000 C   0  0
   49.7470   -3.4530    0.0000 C   0  0
   49.0320   -3.8650    0.0000 C   0  0
   48.3180   -3.4530    0.0000 C   0  0
   47.6030   -3.8650    0.0000 C   0  0
   46.8890   -3.4530    0.0000 C   0  0
   46.1740   -3.8650    0.0000 C   0  0
   45.4600   -3.4530    0.0000 C   0  0
   44.7460   -3.8650    0.0000 C   0  0
   44.0310   -3.4530    0.0000 C   0  0
   43.3170   -3.8650    0.0000 C   0  0
   43.3170   -4.6900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/14:1(9Z))

> <Source_Id>
HMDB08526

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15202

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   42.2180   -5.1730    0.0000 C   0  0
   42.2180   -4.3480    0.0000 C   0  0  1  0  0  0
   41.5030   -3.9350    0.0000 C   0  0
   41.5030   -5.5850    0.0000 O   0  0
   40.7880   -4.3480    0.0000 O   0  0
   42.9320   -3.9350    0.0000 O   0  0
   41.5030   -6.4100    0.0000 P   0  0
   42.3280   -6.4100    0.0000 O   0  0
   40.6780   -6.4100    0.0000 O   0  5
   41.5030   -7.2350    0.0000 O   0  0
   40.7880   -7.6480    0.0000 C   0  0
   40.7880   -8.4730    0.0000 C   0  0
   40.0740   -8.8850    0.0000 N   0  3
   39.6620   -8.1710    0.0000 C   0  0
   40.4870   -9.6000    0.0000 C   0  0
   39.3600   -9.2980    0.0000 C   0  0
   25.0700   -4.3480    0.0000 C   0  0
   25.7850   -3.9350    0.0000 C   0  0
   26.4990   -4.3480    0.0000 C   0  0
   27.2140   -3.9350    0.0000 C   0  0
   27.9280   -4.3480    0.0000 C   0  0
   28.6420   -3.9350    0.0000 C   0  0
   29.3570   -4.3480    0.0000 C   0  0
   30.0720   -3.9350    0.0000 C   0  0
   30.7860   -4.3480    0.0000 C   0  0
   31.5000   -3.9350    0.0000 C   0  0
   32.2150   -4.3480    0.0000 C   0  0
   32.9290   -3.9350    0.0000 C   0  0
   33.6440   -4.3480    0.0000 C   0  0
   34.3580   -3.9350    0.0000 C   0  0
   35.0730   -4.3480    0.0000 C   0  0
   35.7870   -3.9350    0.0000 C   0  0
   36.5020   -4.3480    0.0000 C   0  0
   37.2160   -3.9350    0.0000 C   0  0
   37.9310   -4.3480    0.0000 C   0  0
   38.6450   -3.9350    0.0000 C   0  0
   39.3600   -4.3480    0.0000 C   0  0
   40.0740   -3.9350    0.0000 C   0  0
   40.0740   -3.1100    0.0000 O   0  0
   53.6490   -4.3480    0.0000 C   0  0
   52.9340   -3.9350    0.0000 C   0  0
   52.2200   -4.3480    0.0000 C   0  0
   51.5060   -3.9350    0.0000 C   0  0
   50.7910   -4.3480    0.0000 C   0  0
   50.0770   -3.9350    0.0000 C   0  0
   49.3620   -4.3480    0.0000 C   0  0
   48.6480   -3.9350    0.0000 C   0  0
   47.9330   -4.3480    0.0000 C   0  0
   47.2190   -3.9350    0.0000 C   0  0
   46.5040   -4.3480    0.0000 C   0  0
   45.7900   -3.9350    0.0000 C   0  0
   45.0750   -4.3480    0.0000 C   0  0
   44.3610   -3.9350    0.0000 C   0  0
   43.6460   -4.3480    0.0000 C   0  0
   43.6460   -5.1730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/15:0)

> <Source_Id>
HMDB08527

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
15203

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   41.8280  -16.2340    0.0000 C   0  0
   41.8280  -17.0590    0.0000 C   0  0  1  0  0  0
   41.1140  -17.4720    0.0000 C   0  0
   42.5420  -15.8220    0.0000 O   0  0
   40.3990  -17.0590    0.0000 O   0  0
   42.5420  -17.4720    0.0000 O   0  0
   42.5420  -14.9970    0.0000 P   0  0
   41.7180  -14.9970    0.0000 O   0  0
   43.3680  -14.9970    0.0000 O   0  5
   42.5420  -14.1720    0.0000 O   0  0
   43.2570  -13.7590    0.0000 C   0  0
   43.2570  -12.9340    0.0000 C   0  0
   43.9720  -12.5220    0.0000 N   0  3
   44.3840  -13.2360    0.0000 C   0  0
   43.5590  -11.8070    0.0000 C   0  0
   44.6860  -12.1090    0.0000 C   0  0
   24.6810  -17.0590    0.0000 C   0  0
   25.3950  -17.4720    0.0000 C   0  0
   26.1100  -17.0590    0.0000 C   0  0
   26.8240  -17.4720    0.0000 C   0  0
   27.5390  -17.0590    0.0000 C   0  0
   28.2530  -17.4720    0.0000 C   0  0
   28.9680  -17.0590    0.0000 C   0  0
   29.6820  -17.4720    0.0000 C   0  0
   30.3960  -17.0590    0.0000 C   0  0
   31.1110  -17.4720    0.0000 C   0  0
   31.8260  -17.0590    0.0000 C   0  0
   32.5400  -17.4720    0.0000 C   0  0
   33.2540  -17.0590    0.0000 C   0  0
   33.9690  -17.4720    0.0000 C   0  0
   34.6830  -17.0590    0.0000 C   0  0
   35.3980  -17.4720    0.0000 C   0  0
   36.1120  -17.0590    0.0000 C   0  0
   36.8270  -17.4720    0.0000 C   0  0
   37.5410  -17.0590    0.0000 C   0  0
   38.2560  -17.4720    0.0000 C   0  0
   38.9700  -17.0590    0.0000 C   0  0
   39.6850  -17.4720    0.0000 C   0  0
   39.6850  -18.2970    0.0000 O   0  0
   53.9740  -17.4720    0.0000 C   0  0
   53.2600  -17.0590    0.0000 C   0  0
   52.5450  -17.4720    0.0000 C   0  0
   51.8310  -17.0590    0.0000 C   0  0
   51.1160  -17.4720    0.0000 C   0  0
   50.4020  -17.0590    0.0000 C   0  0
   49.6870  -17.4720    0.0000 C   0  0
   48.9730  -17.0590    0.0000 C   0  0
   48.2580  -17.4720    0.0000 C   0  0
   47.5440  -17.0590    0.0000 C   0  0
   46.8290  -17.4720    0.0000 C   0  0
   46.1150  -17.0590    0.0000 C   0  0
   45.4000  -17.4720    0.0000 C   0  0
   44.6860  -17.0590    0.0000 C   0  0
   43.9720  -17.4720    0.0000 C   0  0
   43.2570  -17.0590    0.0000 C   0  0
   43.2570  -16.2340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/16:0)

> <Source_Id>
HMDB08528

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
15204

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   41.7970   -3.5420    0.0000 C   0  0
   41.7970   -2.7170    0.0000 C   0  0  1  0  0  0
   41.0830   -2.3040    0.0000 C   0  0
   41.0830   -3.9540    0.0000 O   0  0
   40.3680   -2.7170    0.0000 O   0  0
   42.5120   -2.3040    0.0000 O   0  0
   41.0830   -4.7790    0.0000 P   0  0
   41.9080   -4.7790    0.0000 O   0  0
   40.2580   -4.7790    0.0000 O   0  5
   41.0830   -5.6040    0.0000 O   0  0
   40.3680   -6.0170    0.0000 C   0  0
   40.3680   -6.8420    0.0000 C   0  0
   39.6540   -7.2540    0.0000 N   0  3
   39.2410   -6.5400    0.0000 C   0  0
   40.0660   -7.9690    0.0000 C   0  0
   38.9390   -7.6670    0.0000 C   0  0
   24.6500   -2.7170    0.0000 C   0  0
   25.3640   -2.3040    0.0000 C   0  0
   26.0790   -2.7170    0.0000 C   0  0
   26.7930   -2.3040    0.0000 C   0  0
   27.5080   -2.7170    0.0000 C   0  0
   28.2220   -2.3040    0.0000 C   0  0
   28.9370   -2.7170    0.0000 C   0  0
   29.6510   -2.3040    0.0000 C   0  0
   30.3660   -2.7170    0.0000 C   0  0
   31.0800   -2.3040    0.0000 C   0  0
   31.7950   -2.7170    0.0000 C   0  0
   32.5090   -2.3040    0.0000 C   0  0
   33.2240   -2.7170    0.0000 C   0  0
   33.9380   -2.3040    0.0000 C   0  0
   34.6520   -2.7170    0.0000 C   0  0
   35.3670   -2.3040    0.0000 C   0  0
   36.0810   -2.7170    0.0000 C   0  0
   36.7960   -2.3040    0.0000 C   0  0
   37.5100   -2.7170    0.0000 C   0  0
   38.2250   -2.3040    0.0000 C   0  0
   38.9390   -2.7170    0.0000 C   0  0
   39.6540   -2.3040    0.0000 C   0  0
   39.6540   -1.4790    0.0000 O   0  0
   47.5130    1.4080    0.0000 C   0  0
   48.2270    0.9960    0.0000 C   0  0
   48.2270    0.1710    0.0000 C   0  0
   48.9420   -0.2420    0.0000 C   0  0
   48.9420   -1.0670    0.0000 C   0  0
   49.6560   -1.4790    0.0000 C   0  0
   49.6560   -2.3040    0.0000 C   0  0
   48.9420   -2.7170    0.0000 C   0  0
   48.2270   -2.3040    0.0000 C   0  0
   47.5130   -2.7170    0.0000 C   0  0
   46.7980   -2.3040    0.0000 C   0  0
   46.0840   -2.7170    0.0000 C   0  0
   45.3700   -2.3040    0.0000 C   0  0
   44.6550   -2.7170    0.0000 C   0  0
   43.9410   -2.3040    0.0000 C   0  0
   43.2260   -2.7170    0.0000 C   0  0
   43.2260   -3.5420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/16:1(9Z))

> <Source_Id>
HMDB08529

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15205

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   41.3540  -14.2950    0.0000 C   0  0
   41.3540  -15.1200    0.0000 C   0  0  1  0  0  0
   40.6390  -15.5330    0.0000 C   0  0
   42.0680  -13.8830    0.0000 O   0  0
   39.9250  -15.1200    0.0000 O   0  0
   42.0680  -15.5330    0.0000 O   0  0
   42.0680  -13.0580    0.0000 P   0  0
   41.2430  -13.0580    0.0000 O   0  0
   42.8930  -13.0580    0.0000 O   0  5
   42.0680  -12.2330    0.0000 O   0  0
   42.7830  -11.8200    0.0000 C   0  0
   42.7830  -10.9950    0.0000 C   0  0
   43.4970  -10.5830    0.0000 N   0  3
   43.9100  -11.2970    0.0000 C   0  0
   43.0850   -9.8680    0.0000 C   0  0
   44.2120  -10.1700    0.0000 C   0  0
   24.2060  -15.1200    0.0000 C   0  0
   24.9210  -15.5330    0.0000 C   0  0
   25.6350  -15.1200    0.0000 C   0  0
   26.3500  -15.5330    0.0000 C   0  0
   27.0640  -15.1200    0.0000 C   0  0
   27.7790  -15.5330    0.0000 C   0  0
   28.4930  -15.1200    0.0000 C   0  0
   29.2080  -15.5330    0.0000 C   0  0
   29.9220  -15.1200    0.0000 C   0  0
   30.6370  -15.5330    0.0000 C   0  0
   31.3510  -15.1200    0.0000 C   0  0
   32.0660  -15.5330    0.0000 C   0  0
   32.7800  -15.1200    0.0000 C   0  0
   33.4940  -15.5330    0.0000 C   0  0
   34.2090  -15.1200    0.0000 C   0  0
   34.9240  -15.5330    0.0000 C   0  0
   35.6380  -15.1200    0.0000 C   0  0
   36.3520  -15.5330    0.0000 C   0  0
   37.0670  -15.1200    0.0000 C   0  0
   37.7810  -15.5330    0.0000 C   0  0
   38.4960  -15.1200    0.0000 C   0  0
   39.2100  -15.5330    0.0000 C   0  0
   39.2100  -16.3580    0.0000 O   0  0
   54.9290  -15.5330    0.0000 C   0  0
   54.2140  -15.1200    0.0000 C   0  0
   53.5000  -15.5330    0.0000 C   0  0
   52.7850  -15.1200    0.0000 C   0  0
   52.0710  -15.5330    0.0000 C   0  0
   51.3560  -15.1200    0.0000 C   0  0
   50.6420  -15.5330    0.0000 C   0  0
   49.9270  -15.1200    0.0000 C   0  0
   49.2130  -15.5330    0.0000 C   0  0
   48.4980  -15.1200    0.0000 C   0  0
   47.7840  -15.5330    0.0000 C   0  0
   47.0700  -15.1200    0.0000 C   0  0
   46.3550  -15.5330    0.0000 C   0  0
   45.6400  -15.1200    0.0000 C   0  0
   44.9260  -15.5330    0.0000 C   0  0
   44.2120  -15.1200    0.0000 C   0  0
   43.4970  -15.5330    0.0000 C   0  0
   42.7830  -15.1200    0.0000 C   0  0
   42.7830  -14.2950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:0)
LMGP01011088

> <Source_Id>
HMDB08530
LMGP01011088

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
15206

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   41.9890   -2.9880    0.0000 C   0  0
   41.9890   -2.1630    0.0000 C   0  0  1  0  0  0
   41.2740   -1.7500    0.0000 C   0  0
   41.2740   -3.4000    0.0000 O   0  0
   40.5600   -2.1630    0.0000 O   0  0
   42.7030   -1.7500    0.0000 O   0  0
   41.2740   -4.2260    0.0000 P   0  0
   42.0990   -4.2260    0.0000 O   0  0
   40.4490   -4.2260    0.0000 O   0  5
   41.2740   -5.0500    0.0000 O   0  0
   40.5600   -5.4630    0.0000 C   0  0
   40.5600   -6.2880    0.0000 C   0  0
   39.8450   -6.7000    0.0000 N   0  3
   39.4330   -5.9860    0.0000 C   0  0
   40.2580   -7.4150    0.0000 C   0  0
   39.1310   -7.1130    0.0000 C   0  0
   24.8410   -2.1630    0.0000 C   0  0
   25.5560   -1.7500    0.0000 C   0  0
   26.2700   -2.1630    0.0000 C   0  0
   26.9850   -1.7500    0.0000 C   0  0
   27.6990   -2.1630    0.0000 C   0  0
   28.4140   -1.7500    0.0000 C   0  0
   29.1280   -2.1630    0.0000 C   0  0
   29.8430   -1.7500    0.0000 C   0  0
   30.5570   -2.1630    0.0000 C   0  0
   31.2720   -1.7500    0.0000 C   0  0
   31.9860   -2.1630    0.0000 C   0  0
   32.7000   -1.7500    0.0000 C   0  0
   33.4150   -2.1630    0.0000 C   0  0
   34.1290   -1.7500    0.0000 C   0  0
   34.8440   -2.1630    0.0000 C   0  0
   35.5580   -1.7500    0.0000 C   0  0
   36.2730   -2.1630    0.0000 C   0  0
   36.9870   -1.7500    0.0000 C   0  0
   37.7020   -2.1630    0.0000 C   0  0
   38.4160   -1.7500    0.0000 C   0  0
   39.1310   -2.1630    0.0000 C   0  0
   39.8450   -1.7500    0.0000 C   0  0
   39.8450   -0.9260    0.0000 O   0  0
   49.1330    1.9620    0.0000 C   0  0
   49.8480    1.5500    0.0000 C   0  0
   49.8480    0.7240    0.0000 C   0  0
   50.5620    0.3120    0.0000 C   0  0
   50.5620   -0.5130    0.0000 C   0  0
   51.2770   -0.9260    0.0000 C   0  0
   51.2770   -1.7500    0.0000 C   0  0
   50.5620   -2.1630    0.0000 C   0  0
   49.8480   -1.7500    0.0000 C   0  0
   49.1330   -2.1630    0.0000 C   0  0
   48.4190   -1.7500    0.0000 C   0  0
   47.7040   -2.1630    0.0000 C   0  0
   46.9900   -1.7500    0.0000 C   0  0
   46.2750   -2.1630    0.0000 C   0  0
   45.5610   -1.7500    0.0000 C   0  0
   44.8460   -2.1630    0.0000 C   0  0
   44.1320   -1.7500    0.0000 C   0  0
   43.4180   -2.1630    0.0000 C   0  0
   43.4180   -2.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:1(11Z))
LMGP01011089

> <Source_Id>
HMDB08531
LMGP01011089

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15207

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   41.7330   -3.6230    0.0000 C   0  0
   41.7330   -2.7980    0.0000 C   0  0  1  0  0  0
   41.0180   -2.3860    0.0000 C   0  0
   41.0180   -4.0360    0.0000 O   0  0
   40.3040   -2.7980    0.0000 O   0  0
   42.4470   -2.3860    0.0000 O   0  0
   41.0180   -4.8610    0.0000 P   0  0
   41.8440   -4.8610    0.0000 O   0  0
   40.1940   -4.8610    0.0000 O   0  5
   41.0180   -5.6860    0.0000 O   0  0
   40.3040   -6.0980    0.0000 C   0  0
   40.3040   -6.9230    0.0000 C   0  0
   39.5900   -7.3360    0.0000 N   0  3
   39.1770   -6.6210    0.0000 C   0  0
   40.0020   -8.0500    0.0000 C   0  0
   38.8750   -7.7480    0.0000 C   0  0
   24.5860   -2.7980    0.0000 C   0  0
   25.3000   -2.3860    0.0000 C   0  0
   26.0150   -2.7980    0.0000 C   0  0
   26.7290   -2.3860    0.0000 C   0  0
   27.4440   -2.7980    0.0000 C   0  0
   28.1580   -2.3860    0.0000 C   0  0
   28.8720   -2.7980    0.0000 C   0  0
   29.5870   -2.3860    0.0000 C   0  0
   30.3010   -2.7980    0.0000 C   0  0
   31.0160   -2.3860    0.0000 C   0  0
   31.7300   -2.7980    0.0000 C   0  0
   32.4450   -2.3860    0.0000 C   0  0
   33.1590   -2.7980    0.0000 C   0  0
   33.8740   -2.3860    0.0000 C   0  0
   34.5880   -2.7980    0.0000 C   0  0
   35.3030   -2.3860    0.0000 C   0  0
   36.0170   -2.7980    0.0000 C   0  0
   36.7320   -2.3860    0.0000 C   0  0
   37.4460   -2.7980    0.0000 C   0  0
   38.1610   -2.3860    0.0000 C   0  0
   38.8750   -2.7980    0.0000 C   0  0
   39.5900   -2.3860    0.0000 C   0  0
   39.5900   -1.5610    0.0000 O   0  0
   46.7340    2.5640    0.0000 C   0  0
   47.4490    2.1520    0.0000 C   0  0
   47.4490    1.3270    0.0000 C   0  0
   48.1630    0.9140    0.0000 C   0  0
   48.1630    0.0890    0.0000 C   0  0
   48.8780   -0.3230    0.0000 C   0  0
   48.8780   -1.1480    0.0000 C   0  0
   49.5920   -1.5610    0.0000 C   0  0
   49.5920   -2.3860    0.0000 C   0  0
   48.8780   -2.7980    0.0000 C   0  0
   48.1630   -2.3860    0.0000 C   0  0
   47.4490   -2.7980    0.0000 C   0  0
   46.7340   -2.3860    0.0000 C   0  0
   46.0200   -2.7980    0.0000 C   0  0
   45.3050   -2.3860    0.0000 C   0  0
   44.5910   -2.7980    0.0000 C   0  0
   43.8760   -2.3860    0.0000 C   0  0
   43.1620   -2.7980    0.0000 C   0  0
   43.1620   -3.6230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:1(9Z))
LMGP01011094

> <Source_Id>
HMDB08532
LMGP01011094

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15208

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   42.0700   -2.7900    0.0000 C   0  0
   42.0700   -1.9650    0.0000 C   0  0  1  0  0  0
   41.3550   -1.5520    0.0000 C   0  0
   41.3550   -3.2020    0.0000 O   0  0
   40.6410   -1.9650    0.0000 O   0  0
   42.7840   -1.5520    0.0000 O   0  0
   41.3550   -4.0270    0.0000 P   0  0
   42.1800   -4.0270    0.0000 O   0  0
   40.5300   -4.0270    0.0000 O   0  5
   41.3550   -4.8520    0.0000 O   0  0
   40.6410   -5.2650    0.0000 C   0  0
   40.6410   -6.0900    0.0000 C   0  0
   39.9260   -6.5020    0.0000 N   0  3
   39.5140   -5.7880    0.0000 C   0  0
   40.3390   -7.2170    0.0000 C   0  0
   39.2120   -6.9150    0.0000 C   0  0
   24.9220   -1.9650    0.0000 C   0  0
   25.6370   -1.5520    0.0000 C   0  0
   26.3510   -1.9650    0.0000 C   0  0
   27.0660   -1.5520    0.0000 C   0  0
   27.7800   -1.9650    0.0000 C   0  0
   28.4950   -1.5520    0.0000 C   0  0
   29.2090   -1.9650    0.0000 C   0  0
   29.9240   -1.5520    0.0000 C   0  0
   30.6380   -1.9650    0.0000 C   0  0
   31.3520   -1.5520    0.0000 C   0  0
   32.0670   -1.9650    0.0000 C   0  0
   32.7810   -1.5520    0.0000 C   0  0
   33.4960   -1.9650    0.0000 C   0  0
   34.2100   -1.5520    0.0000 C   0  0
   34.9250   -1.9650    0.0000 C   0  0
   35.6390   -1.5520    0.0000 C   0  0
   36.3540   -1.9650    0.0000 C   0  0
   37.0680   -1.5520    0.0000 C   0  0
   37.7830   -1.9650    0.0000 C   0  0
   38.4970   -1.5520    0.0000 C   0  0
   39.2120   -1.9650    0.0000 C   0  0
   39.9260   -1.5520    0.0000 C   0  0
   39.9260   -0.7270    0.0000 O   0  0
   47.0710    0.9230    0.0000 C   0  0
   47.7850    0.5100    0.0000 C   0  0
   48.5000    0.9230    0.0000 C   0  0
   49.2140    0.5100    0.0000 C   0  0
   49.9290    0.9230    0.0000 C   0  0
   50.6430    0.5100    0.0000 C   0  0
   50.6430   -0.3150    0.0000 C   0  0
   49.9290   -0.7270    0.0000 C   0  0
   49.9290   -1.5520    0.0000 C   0  0
   49.2140   -1.9650    0.0000 C   0  0
   48.5000   -1.5520    0.0000 C   0  0
   47.7850   -1.9650    0.0000 C   0  0
   47.0710   -1.5520    0.0000 C   0  0
   46.3560   -1.9650    0.0000 C   0  0
   45.6420   -1.5520    0.0000 C   0  0
   44.9270   -1.9650    0.0000 C   0  0
   44.2130   -1.5520    0.0000 C   0  0
   43.4980   -1.9650    0.0000 C   0  0
   43.4980   -2.7900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:2(9Z,12Z))

> <Source_Id>
HMDB08533

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15209

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.6910   -4.3270    0.0000 C   0  0
   17.9770   -3.9150    0.0000 C   0  0  1  0  0  0
   17.2620   -4.3270    0.0000 C   0  0
   19.4060   -3.9150    0.0000 O   0  0
   16.5480   -3.9150    0.0000 O   0  0
   17.9770   -3.0900    0.0000 O   0  0
   20.1200   -4.3270    0.0000 P   0  0
   20.5330   -3.6130    0.0000 O   0  0
   19.7080   -5.0420    0.0000 O   0  5
   20.8350   -4.7400    0.0000 O   0  0
   21.5490   -4.3270    0.0000 C   0  0
   22.2640   -4.7400    0.0000 C   0  0
   22.9780   -4.3270    0.0000 N   0  3
   23.3910   -5.0420    0.0000 C   0  0
   23.6930   -3.9150    0.0000 C   0  0
   22.5660   -3.6130    0.0000 C   0  0
    0.8300   -3.9150    0.0000 C   0  0
    1.5440   -4.3270    0.0000 C   0  0
    2.2580   -3.9150    0.0000 C   0  0
    2.9730   -4.3270    0.0000 C   0  0
    3.6880   -3.9150    0.0000 C   0  0
    4.4020   -4.3270    0.0000 C   0  0
    5.1160   -3.9150    0.0000 C   0  0
    5.8310   -4.3270    0.0000 C   0  0
    6.5450   -3.9150    0.0000 C   0  0
    7.2600   -4.3270    0.0000 C   0  0
    7.9740   -3.9150    0.0000 C   0  0
    8.6890   -4.3270    0.0000 C   0  0
    9.4030   -3.9150    0.0000 C   0  0
   10.1180   -4.3270    0.0000 C   0  0
   10.8320   -3.9150    0.0000 C   0  0
   11.5470   -4.3270    0.0000 C   0  0
   12.2610   -3.9150    0.0000 C   0  0
   12.9760   -4.3270    0.0000 C   0  0
   13.6900   -3.9150    0.0000 C   0  0
   14.4040   -4.3270    0.0000 C   0  0
   15.1190   -3.9150    0.0000 C   0  0
   15.8340   -4.3270    0.0000 C   0  0
   15.8340   -5.1520    0.0000 O   0  0
   15.8340   -1.8520    0.0000 C   0  0
   15.1190   -1.4400    0.0000 C   0  0
   14.4040   -1.8520    0.0000 C   0  0
   13.6900   -1.4400    0.0000 C   0  0
   12.9760   -1.8520    0.0000 C   0  0
   12.2610   -1.4400    0.0000 C   0  0
   12.2610   -0.6150    0.0000 C   0  0
   12.9760   -0.2020    0.0000 C   0  0
   12.9760    0.6230    0.0000 C   0  0
   13.6900    1.0350    0.0000 C   0  0
   14.4040    0.6230    0.0000 C   0  0
   15.1190    1.0350    0.0000 C   0  0
   15.8340    0.6230    0.0000 C   0  0
   15.8340   -0.2020    0.0000 C   0  0
   16.5480   -0.6150    0.0000 C   0  0
   16.5480   -1.4400    0.0000 C   0  0
   17.2620   -1.8520    0.0000 C   0  0
   17.2620   -2.6770    0.0000 C   0  0
   16.5480   -3.0900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08534

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15210

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   41.5490   -2.3980    0.0000 C   0  0
   41.5490   -1.5730    0.0000 C   0  0  1  0  0  0
   40.8350   -1.1610    0.0000 C   0  0
   40.8350   -2.8110    0.0000 O   0  0
   40.1200   -1.5730    0.0000 O   0  0
   42.2640   -1.1610    0.0000 O   0  0
   40.8350   -3.6360    0.0000 P   0  0
   41.6600   -3.6360    0.0000 O   0  0
   40.0100   -3.6360    0.0000 O   0  5
   40.8350   -4.4610    0.0000 O   0  0
   40.1200   -4.8730    0.0000 C   0  0
   40.1200   -5.6980    0.0000 C   0  0
   39.4060   -6.1110    0.0000 N   0  3
   38.9940   -5.3960    0.0000 C   0  0
   39.8180   -6.8250    0.0000 C   0  0
   38.6920   -6.5230    0.0000 C   0  0
   24.4020   -1.5730    0.0000 C   0  0
   25.1170   -1.1610    0.0000 C   0  0
   25.8310   -1.5730    0.0000 C   0  0
   26.5460   -1.1610    0.0000 C   0  0
   27.2600   -1.5730    0.0000 C   0  0
   27.9740   -1.1610    0.0000 C   0  0
   28.6890   -1.5730    0.0000 C   0  0
   29.4030   -1.1610    0.0000 C   0  0
   30.1180   -1.5730    0.0000 C   0  0
   30.8320   -1.1610    0.0000 C   0  0
   31.5470   -1.5730    0.0000 C   0  0
   32.2610   -1.1610    0.0000 C   0  0
   32.9760   -1.5730    0.0000 C   0  0
   33.6900   -1.1610    0.0000 C   0  0
   34.4050   -1.5730    0.0000 C   0  0
   35.1190   -1.1610    0.0000 C   0  0
   35.8340   -1.5730    0.0000 C   0  0
   36.5480   -1.1610    0.0000 C   0  0
   37.2630   -1.5730    0.0000 C   0  0
   37.9770   -1.1610    0.0000 C   0  0
   38.6920   -1.5730    0.0000 C   0  0
   39.4060   -1.1610    0.0000 C   0  0
   39.4060   -0.3360    0.0000 O   0  0
   47.2650    2.5520    0.0000 C   0  0
   47.9800    2.1390    0.0000 C   0  0
   48.6940    2.5520    0.0000 C   0  0
   49.4090    2.1390    0.0000 C   0  0
   49.4090    1.3140    0.0000 C   0  0
   50.1230    0.9020    0.0000 C   0  0
   50.1230    0.0770    0.0000 C   0  0
   49.4090   -0.3360    0.0000 C   0  0
   49.4090   -1.1610    0.0000 C   0  0
   48.6940   -1.5730    0.0000 C   0  0
   47.9800   -1.1610    0.0000 C   0  0
   47.2650   -1.5730    0.0000 C   0  0
   46.5510   -1.1610    0.0000 C   0  0
   45.8360   -1.5730    0.0000 C   0  0
   45.1220   -1.1610    0.0000 C   0  0
   44.4070   -1.5730    0.0000 C   0  0
   43.6930   -1.1610    0.0000 C   0  0
   42.9780   -1.5730    0.0000 C   0  0
   42.9780   -2.3980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08535

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15211

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   18.6860   -3.3600    0.0000 C   0  0
   17.9720   -2.9470    0.0000 C   0  0  1  0  0  0
   17.2570   -3.3600    0.0000 C   0  0
   19.4010   -2.9470    0.0000 O   0  0
   16.5430   -2.9470    0.0000 O   0  0
   17.9720   -2.1220    0.0000 O   0  0
   20.1150   -3.3600    0.0000 P   0  0
   20.5280   -2.6450    0.0000 O   0  0
   19.7030   -4.0740    0.0000 O   0  5
   20.8300   -3.7720    0.0000 O   0  0
   21.5440   -3.3600    0.0000 C   0  0
   22.2590   -3.7720    0.0000 C   0  0
   22.9730   -3.3600    0.0000 N   0  3
   23.3860   -4.0740    0.0000 C   0  0
   23.6880   -2.9470    0.0000 C   0  0
   22.5610   -2.6450    0.0000 C   0  0
    0.8250   -2.9470    0.0000 C   0  0
    1.5390   -3.3600    0.0000 C   0  0
    2.2540   -2.9470    0.0000 C   0  0
    2.9680   -3.3600    0.0000 C   0  0
    3.6820   -2.9470    0.0000 C   0  0
    4.3970   -3.3600    0.0000 C   0  0
    5.1110   -2.9470    0.0000 C   0  0
    5.8260   -3.3600    0.0000 C   0  0
    6.5400   -2.9470    0.0000 C   0  0
    7.2550   -3.3600    0.0000 C   0  0
    7.9690   -2.9470    0.0000 C   0  0
    8.6840   -3.3600    0.0000 C   0  0
    9.3980   -2.9470    0.0000 C   0  0
   10.1130   -3.3600    0.0000 C   0  0
   10.8270   -2.9470    0.0000 C   0  0
   11.5420   -3.3600    0.0000 C   0  0
   12.2560   -2.9470    0.0000 C   0  0
   12.9710   -3.3600    0.0000 C   0  0
   13.6850   -2.9470    0.0000 C   0  0
   14.4000   -3.3600    0.0000 C   0  0
   15.1140   -2.9470    0.0000 C   0  0
   15.8280   -3.3600    0.0000 C   0  0
   15.8280   -4.1850    0.0000 O   0  0
   15.1140   -2.1220    0.0000 C   0  0
   14.4000   -1.7100    0.0000 C   0  0
   13.6850   -2.1220    0.0000 C   0  0
   12.9710   -1.7100    0.0000 C   0  0
   12.9710   -0.8850    0.0000 C   0  0
   12.2560   -0.4720    0.0000 C   0  0
   12.2560    0.3530    0.0000 C   0  0
   12.9710    0.7650    0.0000 C   0  0
   12.9710    1.5900    0.0000 C   0  0
   13.6850    2.0030    0.0000 C   0  0
   14.4000    1.5900    0.0000 C   0  0
   15.1140    2.0030    0.0000 C   0  0
   15.8280    1.5900    0.0000 C   0  0
   15.8280    0.7650    0.0000 C   0  0
   16.5430    0.3530    0.0000 C   0  0
   16.5430   -0.4720    0.0000 C   0  0
   17.2570   -0.8850    0.0000 C   0  0
   17.2570   -1.7100    0.0000 C   0  0
   16.5430   -2.1220    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08536

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15212

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   41.6450  -13.7460    0.0000 C   0  0
   41.6450  -14.5710    0.0000 C   0  0  1  0  0  0
   40.9300  -14.9830    0.0000 C   0  0
   42.3590  -13.3330    0.0000 O   0  0
   40.2160  -14.5710    0.0000 O   0  0
   42.3590  -14.9830    0.0000 O   0  0
   42.3590  -12.5080    0.0000 P   0  0
   41.5340  -12.5080    0.0000 O   0  0
   43.1840  -12.5080    0.0000 O   0  5
   42.3590  -11.6830    0.0000 O   0  0
   43.0740  -11.2710    0.0000 C   0  0
   43.0740  -10.4460    0.0000 C   0  0
   43.7880  -10.0330    0.0000 N   0  3
   44.2010  -10.7480    0.0000 C   0  0
   43.3760   -9.3190    0.0000 C   0  0
   44.5020   -9.6210    0.0000 C   0  0
   24.4970  -14.5710    0.0000 C   0  0
   25.2120  -14.9830    0.0000 C   0  0
   25.9260  -14.5710    0.0000 C   0  0
   26.6410  -14.9830    0.0000 C   0  0
   27.3550  -14.5710    0.0000 C   0  0
   28.0700  -14.9830    0.0000 C   0  0
   28.7840  -14.5710    0.0000 C   0  0
   29.4990  -14.9830    0.0000 C   0  0
   30.2130  -14.5710    0.0000 C   0  0
   30.9280  -14.9830    0.0000 C   0  0
   31.6420  -14.5710    0.0000 C   0  0
   32.3560  -14.9830    0.0000 C   0  0
   33.0710  -14.5710    0.0000 C   0  0
   33.7860  -14.9830    0.0000 C   0  0
   34.5000  -14.5710    0.0000 C   0  0
   35.2140  -14.9830    0.0000 C   0  0
   35.9290  -14.5710    0.0000 C   0  0
   36.6430  -14.9830    0.0000 C   0  0
   37.3580  -14.5710    0.0000 C   0  0
   38.0720  -14.9830    0.0000 C   0  0
   38.7870  -14.5710    0.0000 C   0  0
   39.5010  -14.9830    0.0000 C   0  0
   39.5010  -15.8080    0.0000 O   0  0
   56.6480  -14.9830    0.0000 C   0  0
   55.9340  -14.5710    0.0000 C   0  0
   55.2200  -14.9830    0.0000 C   0  0
   54.5050  -14.5710    0.0000 C   0  0
   53.7910  -14.9830    0.0000 C   0  0
   53.0760  -14.5710    0.0000 C   0  0
   52.3620  -14.9830    0.0000 C   0  0
   51.6470  -14.5710    0.0000 C   0  0
   50.9330  -14.9830    0.0000 C   0  0
   50.2180  -14.5710    0.0000 C   0  0
   49.5040  -14.9830    0.0000 C   0  0
   48.7890  -14.5710    0.0000 C   0  0
   48.0750  -14.9830    0.0000 C   0  0
   47.3600  -14.5710    0.0000 C   0  0
   46.6460  -14.9830    0.0000 C   0  0
   45.9320  -14.5710    0.0000 C   0  0
   45.2170  -14.9830    0.0000 C   0  0
   44.5020  -14.5710    0.0000 C   0  0
   43.7880  -14.9830    0.0000 C   0  0
   43.0740  -14.5710    0.0000 C   0  0
   43.0740  -13.7460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:0)

> <Source_Id>
HMDB08537

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
15213

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   41.9740   -4.0430    0.0000 C   0  0
   41.9740   -3.2180    0.0000 C   0  0  1  0  0  0
   41.2600   -2.8060    0.0000 C   0  0
   41.2600   -4.4560    0.0000 O   0  0
   40.5460   -3.2180    0.0000 O   0  0
   42.6890   -2.8060    0.0000 O   0  0
   41.2600   -5.2810    0.0000 P   0  0
   42.0850   -5.2810    0.0000 O   0  0
   40.4350   -5.2810    0.0000 O   0  5
   41.2600   -6.1060    0.0000 O   0  0
   40.5460   -6.5180    0.0000 C   0  0
   40.5460   -7.3430    0.0000 C   0  0
   39.8310   -7.7560    0.0000 N   0  3
   39.4190   -7.0410    0.0000 C   0  0
   40.2440   -8.4700    0.0000 C   0  0
   39.1170   -8.1680    0.0000 C   0  0
   24.8270   -3.2180    0.0000 C   0  0
   25.5420   -2.8060    0.0000 C   0  0
   26.2560   -3.2180    0.0000 C   0  0
   26.9710   -2.8060    0.0000 C   0  0
   27.6850   -3.2180    0.0000 C   0  0
   28.4000   -2.8060    0.0000 C   0  0
   29.1140   -3.2180    0.0000 C   0  0
   29.8280   -2.8060    0.0000 C   0  0
   30.5430   -3.2180    0.0000 C   0  0
   31.2570   -2.8060    0.0000 C   0  0
   31.9720   -3.2180    0.0000 C   0  0
   32.6860   -2.8060    0.0000 C   0  0
   33.4010   -3.2180    0.0000 C   0  0
   34.1150   -2.8060    0.0000 C   0  0
   34.8300   -3.2180    0.0000 C   0  0
   35.5440   -2.8060    0.0000 C   0  0
   36.2590   -3.2180    0.0000 C   0  0
   36.9730   -2.8060    0.0000 C   0  0
   37.6880   -3.2180    0.0000 C   0  0
   38.4020   -2.8060    0.0000 C   0  0
   39.1170   -3.2180    0.0000 C   0  0
   39.8310   -2.8060    0.0000 C   0  0
   39.8310   -1.9810    0.0000 O   0  0
   48.4050    2.1440    0.0000 C   0  0
   49.1190    1.7320    0.0000 C   0  0
   49.1190    0.9070    0.0000 C   0  0
   49.8340    0.4940    0.0000 C   0  0
   49.8340   -0.3310    0.0000 C   0  0
   50.5480   -0.7430    0.0000 C   0  0
   50.5480   -1.5680    0.0000 C   0  0
   51.2630   -1.9810    0.0000 C   0  0
   51.2630   -2.8060    0.0000 C   0  0
   50.5480   -3.2180    0.0000 C   0  0
   49.8340   -2.8060    0.0000 C   0  0
   49.1190   -3.2180    0.0000 C   0  0
   48.4050   -2.8060    0.0000 C   0  0
   47.6900   -3.2180    0.0000 C   0  0
   46.9760   -2.8060    0.0000 C   0  0
   46.2610   -3.2180    0.0000 C   0  0
   45.5470   -2.8060    0.0000 C   0  0
   44.8320   -3.2180    0.0000 C   0  0
   44.1180   -2.8060    0.0000 C   0  0
   43.4030   -3.2180    0.0000 C   0  0
   43.4030   -4.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:1(11Z))
LMGP01011097

> <Source_Id>
HMDB08538
LMGP01011097

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15214

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   42.0290   -2.6870    0.0000 C   0  0
   42.0290   -1.8620    0.0000 C   0  0  1  0  0  0
   41.3140   -1.4500    0.0000 C   0  0
   41.3140   -3.1000    0.0000 O   0  0
   40.6000   -1.8620    0.0000 O   0  0
   42.7440   -1.4500    0.0000 O   0  0
   41.3140   -3.9240    0.0000 P   0  0
   42.1400   -3.9240    0.0000 O   0  0
   40.4900   -3.9240    0.0000 O   0  5
   41.3140   -4.7500    0.0000 O   0  0
   40.6000   -5.1620    0.0000 C   0  0
   40.6000   -5.9870    0.0000 C   0  0
   39.8860   -6.4000    0.0000 N   0  3
   39.4730   -5.6850    0.0000 C   0  0
   40.2980   -7.1140    0.0000 C   0  0
   39.1710   -6.8120    0.0000 C   0  0
   24.8820   -1.8620    0.0000 C   0  0
   25.5960   -1.4500    0.0000 C   0  0
   26.3110   -1.8620    0.0000 C   0  0
   27.0250   -1.4500    0.0000 C   0  0
   27.7400   -1.8620    0.0000 C   0  0
   28.4540   -1.4500    0.0000 C   0  0
   29.1680   -1.8620    0.0000 C   0  0
   29.8830   -1.4500    0.0000 C   0  0
   30.5980   -1.8620    0.0000 C   0  0
   31.3120   -1.4500    0.0000 C   0  0
   32.0260   -1.8620    0.0000 C   0  0
   32.7410   -1.4500    0.0000 C   0  0
   33.4550   -1.8620    0.0000 C   0  0
   34.1700   -1.4500    0.0000 C   0  0
   34.8840   -1.8620    0.0000 C   0  0
   35.5990   -1.4500    0.0000 C   0  0
   36.3130   -1.8620    0.0000 C   0  0
   37.0280   -1.4500    0.0000 C   0  0
   37.7420   -1.8620    0.0000 C   0  0
   38.4570   -1.4500    0.0000 C   0  0
   39.1710   -1.8620    0.0000 C   0  0
   39.8860   -1.4500    0.0000 C   0  0
   39.8860   -0.6240    0.0000 O   0  0
   48.4590    1.0260    0.0000 C   0  0
   49.1740    0.6130    0.0000 C   0  0
   49.8880    1.0260    0.0000 C   0  0
   50.6030    0.6130    0.0000 C   0  0
   51.3170    1.0260    0.0000 C   0  0
   52.0320    0.6130    0.0000 C   0  0
   52.0320   -0.2120    0.0000 C   0  0
   51.3170   -0.6240    0.0000 C   0  0
   51.3170   -1.4500    0.0000 C   0  0
   50.6030   -1.8620    0.0000 C   0  0
   49.8880   -1.4500    0.0000 C   0  0
   49.1740   -1.8620    0.0000 C   0  0
   48.4590   -1.4500    0.0000 C   0  0
   47.7450   -1.8620    0.0000 C   0  0
   47.0300   -1.4500    0.0000 C   0  0
   46.3160   -1.8620    0.0000 C   0  0
   45.6010   -1.4500    0.0000 C   0  0
   44.8870   -1.8620    0.0000 C   0  0
   44.1720   -1.4500    0.0000 C   0  0
   43.4580   -1.8620    0.0000 C   0  0
   43.4580   -2.6870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:2(11Z,14Z))

> <Source_Id>
HMDB08539

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15215

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.3720   -2.4030    0.0000 C   0  0
   16.6570   -1.9900    0.0000 C   0  0  1  0  0  0
   15.9430   -2.4030    0.0000 C   0  0
   18.0860   -1.9900    0.0000 O   0  0
   15.2280   -1.9900    0.0000 O   0  0
   16.6570   -1.1650    0.0000 O   0  0
   18.8000   -2.4030    0.0000 P   0  0
   19.2130   -1.6880    0.0000 O   0  0
   18.3880   -3.1170    0.0000 O   0  5
   19.5150   -2.8150    0.0000 O   0  0
   20.2290   -2.4030    0.0000 C   0  0
   20.9440   -2.8150    0.0000 C   0  0
   21.6580   -2.4030    0.0000 N   0  3
   22.0710   -3.1170    0.0000 C   0  0
   22.3730   -1.9900    0.0000 C   0  0
   21.2460   -1.6880    0.0000 C   0  0
   -0.4900   -1.9900    0.0000 C   0  0
    0.2240   -2.4030    0.0000 C   0  0
    0.9390   -1.9900    0.0000 C   0  0
    1.6530   -2.4030    0.0000 C   0  0
    2.3680   -1.9900    0.0000 C   0  0
    3.0820   -2.4030    0.0000 C   0  0
    3.7970   -1.9900    0.0000 C   0  0
    4.5110   -2.4030    0.0000 C   0  0
    5.2260   -1.9900    0.0000 C   0  0
    5.9400   -2.4030    0.0000 C   0  0
    6.6540   -1.9900    0.0000 C   0  0
    7.3690   -2.4030    0.0000 C   0  0
    8.0830   -1.9900    0.0000 C   0  0
    8.7980   -2.4030    0.0000 C   0  0
    9.5120   -1.9900    0.0000 C   0  0
   10.2270   -2.4030    0.0000 C   0  0
   10.9410   -1.9900    0.0000 C   0  0
   11.6560   -2.4030    0.0000 C   0  0
   12.3700   -1.9900    0.0000 C   0  0
   13.0850   -2.4030    0.0000 C   0  0
   13.7990   -1.9900    0.0000 C   0  0
   14.5140   -2.4030    0.0000 C   0  0
   14.5140   -3.2280    0.0000 O   0  0
   10.2270    2.5470    0.0000 C   0  0
   10.9410    2.9600    0.0000 C   0  0
   11.6560    2.5470    0.0000 C   0  0
   12.3700    2.9600    0.0000 C   0  0
   13.0850    2.5470    0.0000 C   0  0
   13.7990    2.9600    0.0000 C   0  0
   14.5140    2.5470    0.0000 C   0  0
   15.2280    2.9600    0.0000 C   0  0
   15.2280    3.7850    0.0000 C   0  0
   15.9430    4.1970    0.0000 C   0  0
   16.6570    3.7850    0.0000 C   0  0
   17.3720    4.1970    0.0000 C   0  0
   18.0860    3.7850    0.0000 C   0  0
   18.0860    2.9600    0.0000 C   0  0
   18.8000    2.5470    0.0000 C   0  0
   18.8000    1.7220    0.0000 C   0  0
   18.0860    1.3100    0.0000 C   0  0
   18.0860    0.4850    0.0000 C   0  0
   17.3720    0.0720    0.0000 C   0  0
   17.3720   -0.7530    0.0000 C   0  0
   18.0860   -1.1650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08540

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15216

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   41.0540  -14.6860    0.0000 C   0  0
   41.0540  -15.5110    0.0000 C   0  0  1  0  0  0
   40.3400  -15.9240    0.0000 C   0  0
   41.7690  -14.2740    0.0000 O   0  0
   39.6260  -15.5110    0.0000 O   0  0
   41.7690  -15.9240    0.0000 O   0  0
   41.7690  -13.4490    0.0000 P   0  0
   40.9440  -13.4490    0.0000 O   0  0
   42.5940  -13.4490    0.0000 O   0  5
   41.7690  -12.6240    0.0000 O   0  0
   42.4830  -12.2110    0.0000 C   0  0
   42.4830  -11.3860    0.0000 C   0  0
   43.1980  -10.9740    0.0000 N   0  3
   43.6100  -11.6880    0.0000 C   0  0
   42.7850  -10.2590    0.0000 C   0  0
   43.9120  -10.5610    0.0000 C   0  0
   23.9070  -15.5110    0.0000 C   0  0
   24.6220  -15.9240    0.0000 C   0  0
   25.3360  -15.5110    0.0000 C   0  0
   26.0500  -15.9240    0.0000 C   0  0
   26.7650  -15.5110    0.0000 C   0  0
   27.4790  -15.9240    0.0000 C   0  0
   28.1940  -15.5110    0.0000 C   0  0
   28.9080  -15.9240    0.0000 C   0  0
   29.6230  -15.5110    0.0000 C   0  0
   30.3370  -15.9240    0.0000 C   0  0
   31.0520  -15.5110    0.0000 C   0  0
   31.7660  -15.9240    0.0000 C   0  0
   32.4810  -15.5110    0.0000 C   0  0
   33.1950  -15.9240    0.0000 C   0  0
   33.9100  -15.5110    0.0000 C   0  0
   34.6240  -15.9240    0.0000 C   0  0
   35.3390  -15.5110    0.0000 C   0  0
   36.0530  -15.9240    0.0000 C   0  0
   36.7680  -15.5110    0.0000 C   0  0
   37.4820  -15.9240    0.0000 C   0  0
   38.1960  -15.5110    0.0000 C   0  0
   38.9110  -15.9240    0.0000 C   0  0
   38.9110  -16.7490    0.0000 O   0  0
   45.3410  -14.6860    0.0000 C   0  0
   46.0560  -14.2740    0.0000 C   0  0
   46.0560  -13.4490    0.0000 C   0  0
   46.7700  -13.0360    0.0000 C   0  0
   46.7700  -12.2110    0.0000 C   0  0
   47.4850  -11.7990    0.0000 C   0  0
   48.1990  -12.2110    0.0000 C   0  0
   48.1990  -13.0360    0.0000 C   0  0
   48.9140  -13.4490    0.0000 C   0  0
   48.9140  -14.2740    0.0000 C   0  0
   48.1990  -14.6860    0.0000 C   0  0
   48.1990  -15.5110    0.0000 C   0  0
   47.4850  -15.9240    0.0000 C   0  0
   46.7700  -15.5110    0.0000 C   0  0
   46.0560  -15.9240    0.0000 C   0  0
   45.3410  -15.5110    0.0000 C   0  0
   44.6270  -15.9240    0.0000 C   0  0
   43.9120  -15.5110    0.0000 C   0  0
   43.1980  -15.9240    0.0000 C   0  0
   42.4830  -15.5110    0.0000 C   0  0
   42.4830  -14.6860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15217

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.2230   -3.5250    0.0000 C   0  0
   16.5090   -3.1130    0.0000 C   0  0  1  0  0  0
   15.7940   -3.5250    0.0000 C   0  0
   17.9380   -3.1130    0.0000 O   0  0
   15.0800   -3.1130    0.0000 O   0  0
   16.5090   -2.2880    0.0000 O   0  0
   18.6520   -3.5250    0.0000 P   0  0
   19.0650   -2.8110    0.0000 O   0  0
   18.2400   -4.2400    0.0000 O   0  5
   19.3670   -3.9380    0.0000 O   0  0
   20.0810   -3.5250    0.0000 C   0  0
   20.7960   -3.9380    0.0000 C   0  0
   21.5100   -3.5250    0.0000 N   0  3
   21.9220   -4.2400    0.0000 C   0  0
   22.2240   -3.1130    0.0000 C   0  0
   21.0980   -2.8110    0.0000 C   0  0
   -0.6390   -3.1130    0.0000 C   0  0
    0.0760   -3.5250    0.0000 C   0  0
    0.7900   -3.1130    0.0000 C   0  0
    1.5050   -3.5250    0.0000 C   0  0
    2.2190   -3.1130    0.0000 C   0  0
    2.9340   -3.5250    0.0000 C   0  0
    3.6480   -3.1130    0.0000 C   0  0
    4.3630   -3.5250    0.0000 C   0  0
    5.0770   -3.1130    0.0000 C   0  0
    5.7920   -3.5250    0.0000 C   0  0
    6.5060   -3.1130    0.0000 C   0  0
    7.2210   -3.5250    0.0000 C   0  0
    7.9350   -3.1130    0.0000 C   0  0
    8.6500   -3.5250    0.0000 C   0  0
    9.3640   -3.1130    0.0000 C   0  0
   10.0780   -3.5250    0.0000 C   0  0
   10.7930   -3.1130    0.0000 C   0  0
   11.5070   -3.5250    0.0000 C   0  0
   12.2220   -3.1130    0.0000 C   0  0
   12.9360   -3.5250    0.0000 C   0  0
   13.6510   -3.1130    0.0000 C   0  0
   14.3650   -3.5250    0.0000 C   0  0
   14.3650   -4.3500    0.0000 O   0  0
   17.2230    1.4250    0.0000 C   0  0
   17.2230    0.6000    0.0000 C   0  0
   16.5090    0.1870    0.0000 C   0  0
   15.7940    0.6000    0.0000 C   0  0
   15.0800    0.1870    0.0000 C   0  0
   14.3650    0.6000    0.0000 C   0  0
   14.3650    1.4250    0.0000 C   0  0
   15.0800    1.8370    0.0000 C   0  0
   15.0800    2.6620    0.0000 C   0  0
   15.7940    3.0750    0.0000 C   0  0
   16.5090    2.6620    0.0000 C   0  0
   17.2230    3.0750    0.0000 C   0  0
   17.9380    2.6620    0.0000 C   0  0
   17.9380    1.8370    0.0000 C   0  0
   18.6520    1.4250    0.0000 C   0  0
   18.6520    0.6000    0.0000 C   0  0
   17.9380    0.1870    0.0000 C   0  0
   17.9380   -0.6380    0.0000 C   0  0
   17.2230   -1.0500    0.0000 C   0  0
   17.2230   -1.8750    0.0000 C   0  0
   17.9380   -2.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08542

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15218

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   40.9650  -14.3080    0.0000 C   0  0
   40.9650  -15.1330    0.0000 C   0  0  1  0  0  0
   40.2500  -15.5450    0.0000 C   0  0
   41.6790  -13.8950    0.0000 O   0  0
   39.5360  -15.1330    0.0000 O   0  0
   41.6790  -15.5450    0.0000 O   0  0
   41.6790  -13.0700    0.0000 P   0  0
   40.8540  -13.0700    0.0000 O   0  0
   42.5040  -13.0700    0.0000 O   0  5
   41.6790  -12.2450    0.0000 O   0  0
   42.3940  -11.8330    0.0000 C   0  0
   42.3940  -11.0080    0.0000 C   0  0
   43.1080  -10.5950    0.0000 N   0  3
   43.5210  -11.3100    0.0000 C   0  0
   42.6960   -9.8810    0.0000 C   0  0
   43.8230  -10.1830    0.0000 C   0  0
   23.8180  -15.1330    0.0000 C   0  0
   24.5320  -15.5450    0.0000 C   0  0
   25.2460  -15.1330    0.0000 C   0  0
   25.9610  -15.5450    0.0000 C   0  0
   26.6750  -15.1330    0.0000 C   0  0
   27.3900  -15.5450    0.0000 C   0  0
   28.1040  -15.1330    0.0000 C   0  0
   28.8190  -15.5450    0.0000 C   0  0
   29.5330  -15.1330    0.0000 C   0  0
   30.2480  -15.5450    0.0000 C   0  0
   30.9620  -15.1330    0.0000 C   0  0
   31.6770  -15.5450    0.0000 C   0  0
   32.3910  -15.1330    0.0000 C   0  0
   33.1060  -15.5450    0.0000 C   0  0
   33.8200  -15.1330    0.0000 C   0  0
   34.5350  -15.5450    0.0000 C   0  0
   35.2490  -15.1330    0.0000 C   0  0
   35.9640  -15.5450    0.0000 C   0  0
   36.6780  -15.1330    0.0000 C   0  0
   37.3920  -15.5450    0.0000 C   0  0
   38.1070  -15.1330    0.0000 C   0  0
   38.8210  -15.5450    0.0000 C   0  0
   38.8210  -16.3700    0.0000 O   0  0
   44.5370  -13.0700    0.0000 C   0  0
   45.2520  -12.6580    0.0000 C   0  0
   45.2520  -11.8330    0.0000 C   0  0
   45.9660  -11.4200    0.0000 C   0  0
   46.6810  -11.8330    0.0000 C   0  0
   47.3950  -11.4200    0.0000 C   0  0
   48.1100  -11.8330    0.0000 C   0  0
   48.1100  -12.6580    0.0000 C   0  0
   48.8240  -13.0700    0.0000 C   0  0
   48.8240  -13.8950    0.0000 C   0  0
   48.1100  -14.3080    0.0000 C   0  0
   48.1100  -15.1330    0.0000 C   0  0
   47.3950  -15.5450    0.0000 C   0  0
   46.6810  -15.1330    0.0000 C   0  0
   45.9660  -15.5450    0.0000 C   0  0
   45.2520  -15.1330    0.0000 C   0  0
   44.5370  -15.5450    0.0000 C   0  0
   43.8230  -15.1330    0.0000 C   0  0
   43.1080  -15.5450    0.0000 C   0  0
   42.3940  -15.1330    0.0000 C   0  0
   42.3940  -14.3080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08543

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15219

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   17.2780   -2.6910    0.0000 C   0  0
   16.5630   -2.2790    0.0000 C   0  0  1  0  0  0
   15.8480   -2.6910    0.0000 C   0  0
   17.9920   -2.2790    0.0000 O   0  0
   15.1340   -2.2790    0.0000 O   0  0
   16.5630   -1.4540    0.0000 O   0  0
   18.7060   -2.6910    0.0000 P   0  0
   19.1190   -1.9770    0.0000 O   0  0
   18.2940   -3.4060    0.0000 O   0  5
   19.4210   -3.1040    0.0000 O   0  0
   20.1350   -2.6910    0.0000 C   0  0
   20.8500   -3.1040    0.0000 C   0  0
   21.5640   -2.6910    0.0000 N   0  3
   21.9770   -3.4060    0.0000 C   0  0
   22.2790   -2.2790    0.0000 C   0  0
   21.1520   -1.9770    0.0000 C   0  0
   -0.5840   -2.2790    0.0000 C   0  0
    0.1300   -2.6910    0.0000 C   0  0
    0.8450   -2.2790    0.0000 C   0  0
    1.5590   -2.6910    0.0000 C   0  0
    2.2740   -2.2790    0.0000 C   0  0
    2.9880   -2.6910    0.0000 C   0  0
    3.7020   -2.2790    0.0000 C   0  0
    4.4170   -2.6910    0.0000 C   0  0
    5.1320   -2.2790    0.0000 C   0  0
    5.8460   -2.6910    0.0000 C   0  0
    6.5600   -2.2790    0.0000 C   0  0
    7.2750   -2.6910    0.0000 C   0  0
    7.9890   -2.2790    0.0000 C   0  0
    8.7040   -2.6910    0.0000 C   0  0
    9.4180   -2.2790    0.0000 C   0  0
   10.1330   -2.6910    0.0000 C   0  0
   10.8470   -2.2790    0.0000 C   0  0
   11.5620   -2.6910    0.0000 C   0  0
   12.2760   -2.2790    0.0000 C   0  0
   12.9910   -2.6910    0.0000 C   0  0
   13.7050   -2.2790    0.0000 C   0  0
   14.4200   -2.6910    0.0000 C   0  0
   14.4200   -3.5160    0.0000 O   0  0
   16.5630    1.0210    0.0000 C   0  0
   16.5630    0.1960    0.0000 C   0  0
   15.8480   -0.2160    0.0000 C   0  0
   15.1340    0.1960    0.0000 C   0  0
   15.1340    1.0210    0.0000 C   0  0
   14.4200    1.4340    0.0000 C   0  0
   14.4200    2.2590    0.0000 C   0  0
   15.1340    2.6710    0.0000 C   0  0
   15.1340    3.4960    0.0000 C   0  0
   15.8480    3.9090    0.0000 C   0  0
   16.5630    3.4960    0.0000 C   0  0
   17.2780    3.9090    0.0000 C   0  0
   17.9920    3.4960    0.0000 C   0  0
   17.9920    2.6710    0.0000 C   0  0
   18.7060    2.2590    0.0000 C   0  0
   18.7060    1.4340    0.0000 C   0  0
   17.9920    1.0210    0.0000 C   0  0
   17.9920    0.1960    0.0000 C   0  0
   17.2780   -0.2160    0.0000 C   0  0
   17.2780   -1.0410    0.0000 C   0  0
   17.9920   -1.4540    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08544

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15220

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   41.7730  -15.6440    0.0000 C   0  0
   41.7730  -16.4680    0.0000 C   0  0  1  0  0  0
   41.0580  -16.8810    0.0000 C   0  0
   42.4870  -15.2310    0.0000 O   0  0
   40.3440  -16.4680    0.0000 O   0  0
   42.4870  -16.8810    0.0000 O   0  0
   42.4870  -14.4060    0.0000 P   0  0
   41.6620  -14.4060    0.0000 O   0  0
   43.3120  -14.4060    0.0000 O   0  5
   42.4870  -13.5810    0.0000 O   0  0
   43.2020  -13.1680    0.0000 C   0  0
   43.2020  -12.3440    0.0000 C   0  0
   43.9160  -11.9310    0.0000 N   0  3
   44.3280  -12.6460    0.0000 C   0  0
   43.5040  -11.2170    0.0000 C   0  0
   44.6300  -11.5180    0.0000 C   0  0
   24.6250  -16.4680    0.0000 C   0  0
   25.3400  -16.8810    0.0000 C   0  0
   26.0540  -16.4680    0.0000 C   0  0
   26.7690  -16.8810    0.0000 C   0  0
   27.4830  -16.4680    0.0000 C   0  0
   28.1980  -16.8810    0.0000 C   0  0
   28.9120  -16.4680    0.0000 C   0  0
   29.6270  -16.8810    0.0000 C   0  0
   30.3410  -16.4680    0.0000 C   0  0
   31.0560  -16.8810    0.0000 C   0  0
   31.7700  -16.4680    0.0000 C   0  0
   32.4840  -16.8810    0.0000 C   0  0
   33.1990  -16.4680    0.0000 C   0  0
   33.9130  -16.8810    0.0000 C   0  0
   34.6280  -16.4680    0.0000 C   0  0
   35.3420  -16.8810    0.0000 C   0  0
   36.0570  -16.4680    0.0000 C   0  0
   36.7710  -16.8810    0.0000 C   0  0
   37.4860  -16.4680    0.0000 C   0  0
   38.2000  -16.8810    0.0000 C   0  0
   38.9150  -16.4680    0.0000 C   0  0
   39.6290  -16.8810    0.0000 C   0  0
   39.6290  -17.7060    0.0000 O   0  0
   58.2050  -16.8810    0.0000 C   0  0
   57.4910  -16.4680    0.0000 C   0  0
   56.7760  -16.8810    0.0000 C   0  0
   56.0620  -16.4680    0.0000 C   0  0
   55.3480  -16.8810    0.0000 C   0  0
   54.6330  -16.4680    0.0000 C   0  0
   53.9190  -16.8810    0.0000 C   0  0
   53.2040  -16.4680    0.0000 C   0  0
   52.4900  -16.8810    0.0000 C   0  0
   51.7750  -16.4680    0.0000 C   0  0
   51.0610  -16.8810    0.0000 C   0  0
   50.3460  -16.4680    0.0000 C   0  0
   49.6320  -16.8810    0.0000 C   0  0
   48.9170  -16.4680    0.0000 C   0  0
   48.2030  -16.8810    0.0000 C   0  0
   47.4880  -16.4680    0.0000 C   0  0
   46.7740  -16.8810    0.0000 C   0  0
   46.0590  -16.4680    0.0000 C   0  0
   45.3450  -16.8810    0.0000 C   0  0
   44.6300  -16.4680    0.0000 C   0  0
   43.9160  -16.8810    0.0000 C   0  0
   43.2020  -16.4680    0.0000 C   0  0
   43.2020  -15.6440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:0)
LMGP01011099

> <Source_Id>
HMDB08545
LMGP01011099

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
15221

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   42.0530   -3.3800    0.0000 C   0  0
   42.0530   -2.5540    0.0000 C   0  0  1  0  0  0
   41.3390   -2.1420    0.0000 C   0  0
   41.3390   -3.7920    0.0000 O   0  0
   40.6240   -2.5540    0.0000 O   0  0
   42.7680   -2.1420    0.0000 O   0  0
   41.3390   -4.6170    0.0000 P   0  0
   42.1640   -4.6170    0.0000 O   0  0
   40.5140   -4.6170    0.0000 O   0  5
   41.3390   -5.4420    0.0000 O   0  0
   40.6240   -5.8540    0.0000 C   0  0
   40.6240   -6.6800    0.0000 C   0  0
   39.9100   -7.0920    0.0000 N   0  3
   39.4970   -6.3780    0.0000 C   0  0
   40.3220   -7.8060    0.0000 C   0  0
   39.1960   -7.5040    0.0000 C   0  0
   24.9060   -2.5540    0.0000 C   0  0
   25.6200   -2.1420    0.0000 C   0  0
   26.3350   -2.5540    0.0000 C   0  0
   27.0500   -2.1420    0.0000 C   0  0
   27.7640   -2.5540    0.0000 C   0  0
   28.4780   -2.1420    0.0000 C   0  0
   29.1930   -2.5540    0.0000 C   0  0
   29.9070   -2.1420    0.0000 C   0  0
   30.6220   -2.5540    0.0000 C   0  0
   31.3360   -2.1420    0.0000 C   0  0
   32.0510   -2.5540    0.0000 C   0  0
   32.7650   -2.1420    0.0000 C   0  0
   33.4800   -2.5540    0.0000 C   0  0
   34.1940   -2.1420    0.0000 C   0  0
   34.9090   -2.5540    0.0000 C   0  0
   35.6230   -2.1420    0.0000 C   0  0
   36.3380   -2.5540    0.0000 C   0  0
   37.0520   -2.1420    0.0000 C   0  0
   37.7660   -2.5540    0.0000 C   0  0
   38.4810   -2.1420    0.0000 C   0  0
   39.1960   -2.5540    0.0000 C   0  0
   39.9100   -2.1420    0.0000 C   0  0
   39.9100   -1.3170    0.0000 O   0  0
   49.9120    2.8080    0.0000 C   0  0
   50.6270    2.3960    0.0000 C   0  0
   50.6270    1.5700    0.0000 C   0  0
   51.3420    1.1580    0.0000 C   0  0
   51.3420    0.3330    0.0000 C   0  0
   52.0560   -0.0800    0.0000 C   0  0
   52.0560   -0.9040    0.0000 C   0  0
   52.7700   -1.3170    0.0000 C   0  0
   52.7700   -2.1420    0.0000 C   0  0
   52.0560   -2.5540    0.0000 C   0  0
   51.3420   -2.1420    0.0000 C   0  0
   50.6270   -2.5540    0.0000 C   0  0
   49.9120   -2.1420    0.0000 C   0  0
   49.1980   -2.5540    0.0000 C   0  0
   48.4840   -2.1420    0.0000 C   0  0
   47.7690   -2.5540    0.0000 C   0  0
   47.0550   -2.1420    0.0000 C   0  0
   46.3400   -2.5540    0.0000 C   0  0
   45.6260   -2.1420    0.0000 C   0  0
   44.9110   -2.5540    0.0000 C   0  0
   44.1970   -2.1420    0.0000 C   0  0
   43.4820   -2.5540    0.0000 C   0  0
   43.4820   -3.3800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:1(13Z))
LMGP01011102

> <Source_Id>
HMDB08546
LMGP01011102

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15222

> <Molecular_Formula>
C52H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   42.4670   -3.2790    0.0000 C   0  0
   42.4670   -2.4540    0.0000 C   0  0  1  0  0  0
   41.7520   -2.0410    0.0000 C   0  0
   41.7520   -3.6910    0.0000 O   0  0
   41.0380   -2.4540    0.0000 O   0  0
   43.1810   -2.0410    0.0000 O   0  0
   41.7520   -4.5160    0.0000 P   0  0
   42.5770   -4.5160    0.0000 O   0  0
   40.9270   -4.5160    0.0000 O   0  5
   41.7520   -5.3410    0.0000 O   0  0
   41.0380   -5.7540    0.0000 C   0  0
   41.0380   -6.5790    0.0000 C   0  0
   40.3230   -6.9910    0.0000 N   0  3
   39.9110   -6.2770    0.0000 C   0  0
   40.7360   -7.7060    0.0000 C   0  0
   39.6090   -7.4040    0.0000 C   0  0
   25.3200   -2.4540    0.0000 C   0  0
   26.0340   -2.0410    0.0000 C   0  0
   26.7480   -2.4540    0.0000 C   0  0
   27.4630   -2.0410    0.0000 C   0  0
   28.1770   -2.4540    0.0000 C   0  0
   28.8920   -2.0410    0.0000 C   0  0
   29.6060   -2.4540    0.0000 C   0  0
   30.3210   -2.0410    0.0000 C   0  0
   31.0350   -2.4540    0.0000 C   0  0
   31.7500   -2.0410    0.0000 C   0  0
   32.4640   -2.4540    0.0000 C   0  0
   33.1790   -2.0410    0.0000 C   0  0
   33.8930   -2.4540    0.0000 C   0  0
   34.6080   -2.0410    0.0000 C   0  0
   35.3220   -2.4540    0.0000 C   0  0
   36.0360   -2.0410    0.0000 C   0  0
   36.7510   -2.4540    0.0000 C   0  0
   37.4660   -2.0410    0.0000 C   0  0
   38.1800   -2.4540    0.0000 C   0  0
   38.8940   -2.0410    0.0000 C   0  0
   39.6090   -2.4540    0.0000 C   0  0
   40.3230   -2.0410    0.0000 C   0  0
   40.3230   -1.2160    0.0000 O   0  0
   50.3260    0.4340    0.0000 C   0  0
   51.0400    0.0210    0.0000 C   0  0
   51.7550    0.4340    0.0000 C   0  0
   52.4690    0.0210    0.0000 C   0  0
   53.1840    0.4340    0.0000 C   0  0
   53.8980    0.0210    0.0000 C   0  0
   53.8980   -0.8040    0.0000 C   0  0
   53.1840   -1.2160    0.0000 C   0  0
   53.1840   -2.0410    0.0000 C   0  0
   52.4690   -2.4540    0.0000 C   0  0
   51.7550   -2.0410    0.0000 C   0  0
   51.0400   -2.4540    0.0000 C   0  0
   50.3260   -2.0410    0.0000 C   0  0
   49.6120   -2.4540    0.0000 C   0  0
   48.8970   -2.0410    0.0000 C   0  0
   48.1820   -2.4540    0.0000 C   0  0
   47.4680   -2.0410    0.0000 C   0  0
   46.7540   -2.4540    0.0000 C   0  0
   46.0390   -2.0410    0.0000 C   0  0
   45.3250   -2.4540    0.0000 C   0  0
   44.6100   -2.0410    0.0000 C   0  0
   43.8960   -2.4540    0.0000 C   0  0
   43.8960   -3.2790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08547

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15223

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   41.3960   -1.9230    0.0000 C   0  0
   41.3960   -1.0980    0.0000 C   0  0  1  0  0  0
   40.6820   -0.6850    0.0000 C   0  0
   40.6820   -2.3350    0.0000 O   0  0
   39.9680   -1.0980    0.0000 O   0  0
   42.1110   -0.6850    0.0000 O   0  0
   40.6820   -3.1600    0.0000 P   0  0
   41.5070   -3.1600    0.0000 O   0  0
   39.8570   -3.1600    0.0000 O   0  5
   40.6820   -3.9850    0.0000 O   0  0
   39.9680   -4.3980    0.0000 C   0  0
   39.9680   -5.2230    0.0000 C   0  0
   39.2530   -5.6350    0.0000 N   0  3
   38.8400   -4.9210    0.0000 C   0  0
   39.6660   -6.3500    0.0000 C   0  0
   38.5380   -6.0480    0.0000 C   0  0
   24.2490   -1.0980    0.0000 C   0  0
   24.9640   -0.6850    0.0000 C   0  0
   25.6780   -1.0980    0.0000 C   0  0
   26.3920   -0.6850    0.0000 C   0  0
   27.1070   -1.0980    0.0000 C   0  0
   27.8220   -0.6850    0.0000 C   0  0
   28.5360   -1.0980    0.0000 C   0  0
   29.2500   -0.6850    0.0000 C   0  0
   29.9650   -1.0980    0.0000 C   0  0
   30.6790   -0.6850    0.0000 C   0  0
   31.3940   -1.0980    0.0000 C   0  0
   32.1080   -0.6850    0.0000 C   0  0
   32.8230   -1.0980    0.0000 C   0  0
   33.5370   -0.6850    0.0000 C   0  0
   34.2520   -1.0980    0.0000 C   0  0
   34.9660   -0.6850    0.0000 C   0  0
   35.6810   -1.0980    0.0000 C   0  0
   36.3950   -0.6850    0.0000 C   0  0
   37.1100   -1.0980    0.0000 C   0  0
   37.8240   -0.6850    0.0000 C   0  0
   38.5380   -1.0980    0.0000 C   0  0
   39.2530   -0.6850    0.0000 C   0  0
   39.2530    0.1400    0.0000 O   0  0
   47.1120    0.5520    0.0000 C   0  0
   46.3980    0.1400    0.0000 C   0  0
   45.6830    0.5520    0.0000 C   0  0
   45.6830    1.3770    0.0000 C   0  0
   44.9690    1.7900    0.0000 C   0  0
   44.9690    2.6150    0.0000 C   0  0
   45.6830    3.0270    0.0000 C   0  0
   46.3980    2.6150    0.0000 C   0  0
   47.1120    3.0270    0.0000 C   0  0
   47.8270    2.6150    0.0000 C   0  0
   47.8270    1.7900    0.0000 C   0  0
   48.5410    1.3770    0.0000 C   0  0
   48.5410    0.5520    0.0000 C   0  0
   47.8270    0.1400    0.0000 C   0  0
   47.8270   -0.6850    0.0000 C   0  0
   47.1120   -1.0980    0.0000 C   0  0
   46.3980   -0.6850    0.0000 C   0  0
   45.6830   -1.0980    0.0000 C   0  0
   44.9690   -0.6850    0.0000 C   0  0
   44.2540   -1.0980    0.0000 C   0  0
   43.5400   -0.6850    0.0000 C   0  0
   42.8250   -1.0980    0.0000 C   0  0
   42.8250   -1.9230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08548

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15224

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   17.9800   -3.2490    0.0000 C   0  0
   17.2660   -2.8360    0.0000 C   0  0  1  0  0  0
   16.5510   -3.2490    0.0000 C   0  0
   18.6950   -2.8360    0.0000 O   0  0
   15.8370   -2.8360    0.0000 O   0  0
   17.2660   -2.0110    0.0000 O   0  0
   19.4090   -3.2490    0.0000 P   0  0
   19.8220   -2.5340    0.0000 O   0  0
   18.9960   -3.9630    0.0000 O   0  5
   20.1240   -3.6620    0.0000 O   0  0
   20.8380   -3.2490    0.0000 C   0  0
   21.5520   -3.6620    0.0000 C   0  0
   22.2670   -3.2490    0.0000 N   0  3
   22.6790   -3.9630    0.0000 C   0  0
   22.9810   -2.8360    0.0000 C   0  0
   21.8540   -2.5340    0.0000 C   0  0
    0.1180   -2.8360    0.0000 C   0  0
    0.8330   -3.2490    0.0000 C   0  0
    1.5470   -2.8360    0.0000 C   0  0
    2.2620   -3.2490    0.0000 C   0  0
    2.9760   -2.8360    0.0000 C   0  0
    3.6910   -3.2490    0.0000 C   0  0
    4.4050   -2.8360    0.0000 C   0  0
    5.1200   -3.2490    0.0000 C   0  0
    5.8340   -2.8360    0.0000 C   0  0
    6.5490   -3.2490    0.0000 C   0  0
    7.2630   -2.8360    0.0000 C   0  0
    7.9780   -3.2490    0.0000 C   0  0
    8.6920   -2.8360    0.0000 C   0  0
    9.4060   -3.2490    0.0000 C   0  0
   10.1210   -2.8360    0.0000 C   0  0
   10.8350   -3.2490    0.0000 C   0  0
   11.5500   -2.8360    0.0000 C   0  0
   12.2640   -3.2490    0.0000 C   0  0
   12.9790   -2.8360    0.0000 C   0  0
   13.6930   -3.2490    0.0000 C   0  0
   14.4080   -2.8360    0.0000 C   0  0
   15.1220   -3.2490    0.0000 C   0  0
   15.1220   -4.0740    0.0000 O   0  0
   11.5500    5.4140    0.0000 C   0  0
   11.5500    4.5880    0.0000 C   0  0
   12.2640    4.1760    0.0000 C   0  0
   12.2640    3.3510    0.0000 C   0  0
   12.9790    2.9380    0.0000 C   0  0
   12.9790    2.1140    0.0000 C   0  0
   12.2640    1.7010    0.0000 C   0  0
   11.5500    2.1140    0.0000 C   0  0
   10.8350    1.7010    0.0000 C   0  0
   10.8350    0.8760    0.0000 C   0  0
   11.5500    0.4640    0.0000 C   0  0
   11.5500   -0.3620    0.0000 C   0  0
   12.2640   -0.7740    0.0000 C   0  0
   12.9790   -0.3620    0.0000 C   0  0
   12.9790    0.4640    0.0000 C   0  0
   13.6930    0.8760    0.0000 C   0  0
   14.4080    0.4640    0.0000 C   0  0
   15.1220    0.8760    0.0000 C   0  0
   15.8370    0.4640    0.0000 C   0  0
   15.8370   -0.3620    0.0000 C   0  0
   16.5510   -0.7740    0.0000 C   0  0
   16.5510   -1.5990    0.0000 C   0  0
   15.8370   -2.0110    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08549

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15225

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   41.2000   -3.4750    0.0000 C   0  0
   41.2000   -2.6500    0.0000 C   0  0  1  0  0  0
   40.4850   -2.2380    0.0000 C   0  0
   40.4850   -3.8880    0.0000 O   0  0
   39.7710   -2.6500    0.0000 O   0  0
   41.9140   -2.2380    0.0000 O   0  0
   40.4850   -4.7120    0.0000 P   0  0
   41.3100   -4.7120    0.0000 O   0  0
   39.6600   -4.7120    0.0000 O   0  5
   40.4850   -5.5380    0.0000 O   0  0
   39.7710   -5.9500    0.0000 C   0  0
   39.7710   -6.7750    0.0000 C   0  0
   39.0560   -7.1880    0.0000 N   0  3
   38.6440   -6.4730    0.0000 C   0  0
   39.4690   -7.9020    0.0000 C   0  0
   38.3420   -7.6000    0.0000 C   0  0
   24.0520   -2.6500    0.0000 C   0  0
   24.7670   -2.2380    0.0000 C   0  0
   25.4820   -2.6500    0.0000 C   0  0
   26.1960   -2.2380    0.0000 C   0  0
   26.9100   -2.6500    0.0000 C   0  0
   27.6250   -2.2380    0.0000 C   0  0
   28.3390   -2.6500    0.0000 C   0  0
   29.0540   -2.2380    0.0000 C   0  0
   29.7680   -2.6500    0.0000 C   0  0
   30.4830   -2.2380    0.0000 C   0  0
   31.1970   -2.6500    0.0000 C   0  0
   31.9120   -2.2380    0.0000 C   0  0
   32.6260   -2.6500    0.0000 C   0  0
   33.3410   -2.2380    0.0000 C   0  0
   34.0550   -2.6500    0.0000 C   0  0
   34.7700   -2.2380    0.0000 C   0  0
   35.4840   -2.6500    0.0000 C   0  0
   36.1980   -2.2380    0.0000 C   0  0
   36.9130   -2.6500    0.0000 C   0  0
   37.6280   -2.2380    0.0000 C   0  0
   38.3420   -2.6500    0.0000 C   0  0
   39.0560   -2.2380    0.0000 C   0  0
   39.0560   -1.4120    0.0000 O   0  0
   45.4870   -1.0000    0.0000 C   0  0
   44.7720   -1.4120    0.0000 C   0  0
   44.0580   -1.0000    0.0000 C   0  0
   44.0580   -0.1750    0.0000 C   0  0
   44.7720    0.2380    0.0000 C   0  0
   44.7720    1.0620    0.0000 C   0  0
   45.4870    1.4750    0.0000 C   0  0
   46.2010    1.0620    0.0000 C   0  0
   46.9160    1.4750    0.0000 C   0  0
   47.6300    1.0620    0.0000 C   0  0
   47.6300    0.2380    0.0000 C   0  0
   48.3440   -0.1750    0.0000 C   0  0
   48.3440   -1.0000    0.0000 C   0  0
   47.6300   -1.4120    0.0000 C   0  0
   47.6300   -2.2380    0.0000 C   0  0
   46.9160   -2.6500    0.0000 C   0  0
   46.2010   -2.2380    0.0000 C   0  0
   45.4870   -2.6500    0.0000 C   0  0
   44.7720   -2.2380    0.0000 C   0  0
   44.0580   -2.6500    0.0000 C   0  0
   43.3430   -2.2380    0.0000 C   0  0
   42.6290   -2.6500    0.0000 C   0  0
   42.6290   -3.4750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08550

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15226

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.0280   -5.7420    0.0000 C   0  0
   17.3130   -5.3290    0.0000 C   0  0  1  0  0  0
   16.5990   -5.7420    0.0000 C   0  0
   18.7420   -5.3290    0.0000 O   0  0
   15.8840   -5.3290    0.0000 O   0  0
   17.3130   -4.5040    0.0000 O   0  0
   19.4570   -5.7420    0.0000 P   0  0
   19.8690   -5.0270    0.0000 O   0  0
   19.0440   -6.4560    0.0000 O   0  5
   20.1710   -6.1540    0.0000 O   0  0
   20.8860   -5.7420    0.0000 C   0  0
   21.6000   -6.1540    0.0000 C   0  0
   22.3140   -5.7420    0.0000 N   0  3
   22.7270   -6.4560    0.0000 C   0  0
   23.0290   -5.3290    0.0000 C   0  0
   21.9020   -5.0270    0.0000 C   0  0
    0.1660   -5.3290    0.0000 C   0  0
    0.8800   -5.7420    0.0000 C   0  0
    1.5950   -5.3290    0.0000 C   0  0
    2.3090   -5.7420    0.0000 C   0  0
    3.0240   -5.3290    0.0000 C   0  0
    3.7380   -5.7420    0.0000 C   0  0
    4.4530   -5.3290    0.0000 C   0  0
    5.1670   -5.7420    0.0000 C   0  0
    5.8820   -5.3290    0.0000 C   0  0
    6.5960   -5.7420    0.0000 C   0  0
    7.3110   -5.3290    0.0000 C   0  0
    8.0250   -5.7420    0.0000 C   0  0
    8.7400   -5.3290    0.0000 C   0  0
    9.4540   -5.7420    0.0000 C   0  0
   10.1680   -5.3290    0.0000 C   0  0
   10.8830   -5.7420    0.0000 C   0  0
   11.5970   -5.3290    0.0000 C   0  0
   12.3120   -5.7420    0.0000 C   0  0
   13.0260   -5.3290    0.0000 C   0  0
   13.7410   -5.7420    0.0000 C   0  0
   14.4550   -5.3290    0.0000 C   0  0
   15.1700   -5.7420    0.0000 C   0  0
   15.1700   -6.5670    0.0000 O   0  0
   13.0260    2.9210    0.0000 C   0  0
   13.0260    2.0960    0.0000 C   0  0
   13.7410    1.6830    0.0000 C   0  0
   13.7410    0.8580    0.0000 C   0  0
   13.0260    0.4460    0.0000 C   0  0
   13.0260   -0.3790    0.0000 C   0  0
   12.3120   -0.7920    0.0000 C   0  0
   11.5970   -0.3790    0.0000 C   0  0
   10.8830   -0.7920    0.0000 C   0  0
   10.8830   -1.6170    0.0000 C   0  0
   11.5970   -2.0290    0.0000 C   0  0
   11.5970   -2.8540    0.0000 C   0  0
   12.3120   -3.2670    0.0000 C   0  0
   13.0260   -2.8540    0.0000 C   0  0
   13.0260   -2.0290    0.0000 C   0  0
   13.7410   -1.6170    0.0000 C   0  0
   14.4550   -2.0290    0.0000 C   0  0
   15.1700   -1.6170    0.0000 C   0  0
   15.8840   -2.0290    0.0000 C   0  0
   15.8840   -2.8540    0.0000 C   0  0
   16.5990   -3.2670    0.0000 C   0  0
   16.5990   -4.0920    0.0000 C   0  0
   15.8840   -4.5040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08551

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15227

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   41.8580  -15.0700    0.0000 C   0  0
   41.8580  -15.8950    0.0000 C   0  0  1  0  0  0
   41.1440  -16.3080    0.0000 C   0  0
   42.5730  -14.6580    0.0000 O   0  0
   40.4290  -15.8950    0.0000 O   0  0
   42.5730  -16.3080    0.0000 O   0  0
   42.5730  -13.8330    0.0000 P   0  0
   41.7480  -13.8330    0.0000 O   0  0
   43.3980  -13.8330    0.0000 O   0  5
   42.5730  -13.0080    0.0000 O   0  0
   43.2870  -12.5950    0.0000 C   0  0
   43.2870  -11.7700    0.0000 C   0  0
   44.0020  -11.3580    0.0000 N   0  3
   44.4140  -12.0720    0.0000 C   0  0
   43.5890  -10.6430    0.0000 C   0  0
   44.7160  -10.9450    0.0000 C   0  0
   24.7110  -15.8950    0.0000 C   0  0
   25.4250  -16.3080    0.0000 C   0  0
   26.1400  -15.8950    0.0000 C   0  0
   26.8540  -16.3080    0.0000 C   0  0
   27.5690  -15.8950    0.0000 C   0  0
   28.2830  -16.3080    0.0000 C   0  0
   28.9980  -15.8950    0.0000 C   0  0
   29.7120  -16.3080    0.0000 C   0  0
   30.4270  -15.8950    0.0000 C   0  0
   31.1410  -16.3080    0.0000 C   0  0
   31.8560  -15.8950    0.0000 C   0  0
   32.5700  -16.3080    0.0000 C   0  0
   33.2850  -15.8950    0.0000 C   0  0
   33.9990  -16.3080    0.0000 C   0  0
   34.7140  -15.8950    0.0000 C   0  0
   35.4280  -16.3080    0.0000 C   0  0
   36.1420  -15.8950    0.0000 C   0  0
   36.8570  -16.3080    0.0000 C   0  0
   37.5710  -15.8950    0.0000 C   0  0
   38.2860  -16.3080    0.0000 C   0  0
   39.0000  -15.8950    0.0000 C   0  0
   39.7150  -16.3080    0.0000 C   0  0
   39.7150  -17.1330    0.0000 O   0  0
   59.7200  -16.3080    0.0000 C   0  0
   59.0060  -15.8950    0.0000 C   0  0
   58.2910  -16.3080    0.0000 C   0  0
   57.5770  -15.8950    0.0000 C   0  0
   56.8620  -16.3080    0.0000 C   0  0
   56.1480  -15.8950    0.0000 C   0  0
   55.4330  -16.3080    0.0000 C   0  0
   54.7190  -15.8950    0.0000 C   0  0
   54.0040  -16.3080    0.0000 C   0  0
   53.2900  -15.8950    0.0000 C   0  0
   52.5750  -16.3080    0.0000 C   0  0
   51.8610  -15.8950    0.0000 C   0  0
   51.1460  -16.3080    0.0000 C   0  0
   50.4320  -15.8950    0.0000 C   0  0
   49.7170  -16.3080    0.0000 C   0  0
   49.0030  -15.8950    0.0000 C   0  0
   48.2880  -16.3080    0.0000 C   0  0
   47.5740  -15.8950    0.0000 C   0  0
   46.8600  -16.3080    0.0000 C   0  0
   46.1450  -15.8950    0.0000 C   0  0
   45.4310  -16.3080    0.0000 C   0  0
   44.7160  -15.8950    0.0000 C   0  0
   44.0020  -16.3080    0.0000 C   0  0
   43.2870  -15.8950    0.0000 C   0  0
   43.2870  -15.0700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/24:0)

> <Source_Id>
HMDB08552

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15228

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   42.3930   -5.4090    0.0000 C   0  0
   42.3930   -4.5840    0.0000 C   0  0  1  0  0  0
   41.6790   -4.1720    0.0000 C   0  0
   41.6790   -5.8220    0.0000 O   0  0
   40.9640   -4.5840    0.0000 O   0  0
   43.1080   -4.1720    0.0000 O   0  0
   41.6790   -6.6470    0.0000 P   0  0
   42.5040   -6.6470    0.0000 O   0  0
   40.8540   -6.6470    0.0000 O   0  5
   41.6790   -7.4720    0.0000 O   0  0
   40.9640   -7.8840    0.0000 C   0  0
   40.9640   -8.7090    0.0000 C   0  0
   40.2500   -9.1220    0.0000 N   0  3
   39.8370   -8.4070    0.0000 C   0  0
   40.6620   -9.8360    0.0000 C   0  0
   39.5350   -9.5340    0.0000 C   0  0
   25.2460   -4.5840    0.0000 C   0  0
   25.9600   -4.1720    0.0000 C   0  0
   26.6750   -4.5840    0.0000 C   0  0
   27.3890   -4.1720    0.0000 C   0  0
   28.1040   -4.5840    0.0000 C   0  0
   28.8180   -4.1720    0.0000 C   0  0
   29.5330   -4.5840    0.0000 C   0  0
   30.2470   -4.1720    0.0000 C   0  0
   30.9620   -4.5840    0.0000 C   0  0
   31.6760   -4.1720    0.0000 C   0  0
   32.3910   -4.5840    0.0000 C   0  0
   33.1050   -4.1720    0.0000 C   0  0
   33.8200   -4.5840    0.0000 C   0  0
   34.5340   -4.1720    0.0000 C   0  0
   35.2490   -4.5840    0.0000 C   0  0
   35.9630   -4.1720    0.0000 C   0  0
   36.6780   -4.5840    0.0000 C   0  0
   37.3920   -4.1720    0.0000 C   0  0
   38.1060   -4.5840    0.0000 C   0  0
   38.8210   -4.1720    0.0000 C   0  0
   39.5350   -4.5840    0.0000 C   0  0
   40.2500   -4.1720    0.0000 C   0  0
   40.2500   -3.3470    0.0000 O   0  0
   51.6810    0.7780    0.0000 C   0  0
   52.3960    0.3660    0.0000 C   0  0
   52.3960   -0.4590    0.0000 C   0  0
   53.1100   -0.8720    0.0000 C   0  0
   53.1100   -1.6970    0.0000 C   0  0
   53.8250   -2.1090    0.0000 C   0  0
   53.8250   -2.9340    0.0000 C   0  0
   54.5390   -3.3470    0.0000 C   0  0
   54.5390   -4.1720    0.0000 C   0  0
   53.8250   -4.5840    0.0000 C   0  0
   53.1100   -4.1720    0.0000 C   0  0
   52.3960   -4.5840    0.0000 C   0  0
   51.6810   -4.1720    0.0000 C   0  0
   50.9670   -4.5840    0.0000 C   0  0
   50.2520   -4.1720    0.0000 C   0  0
   49.5380   -4.5840    0.0000 C   0  0
   48.8240   -4.1720    0.0000 C   0  0
   48.1090   -4.5840    0.0000 C   0  0
   47.3950   -4.1720    0.0000 C   0  0
   46.6800   -4.5840    0.0000 C   0  0
   45.9660   -4.1720    0.0000 C   0  0
   45.2510   -4.5840    0.0000 C   0  0
   44.5370   -4.1720    0.0000 C   0  0
   43.8220   -4.5840    0.0000 C   0  0
   43.8220   -5.4090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/24:1(15Z))
LMGP01011105

> <Source_Id>
HMDB08553
LMGP01011105

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15229

> <Molecular_Formula>
C54H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
927.765606

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.0690   -2.8840    0.0000 C   0  0
   16.3550   -2.4710    0.0000 C   0  0
   15.6400   -2.8840    0.0000 C   0  0
   17.7840   -2.4710    0.0000 O   0  0
   14.9260   -2.4710    0.0000 O   0  0
   16.3550   -1.6460    0.0000 O   0  0
   18.4980   -2.8840    0.0000 P   0  0
   18.9100   -2.1690    0.0000 O   0  0
   18.0860   -3.5980    0.0000 O   0  5
   19.2120   -3.2960    0.0000 O   0  0
   19.9270   -2.8840    0.0000 C   0  0
   20.6420   -3.2960    0.0000 C   0  0
   21.3560   -2.8840    0.0000 N   0  3
   21.7680   -3.5980    0.0000 C   0  0
   22.0700   -2.4710    0.0000 C   0  0
   20.9430   -2.1690    0.0000 C   0  0
   -0.7930   -2.4710    0.0000 C   0  0
   -0.0780   -2.8840    0.0000 C   0  0
    0.6360   -2.4710    0.0000 C   0  0
    1.3510   -2.8840    0.0000 C   0  0
    2.0650   -2.4710    0.0000 C   0  0
    2.7800   -2.8840    0.0000 C   0  0
    3.4940   -2.4710    0.0000 C   0  0
    4.2090   -2.8840    0.0000 C   0  0
    4.9230   -2.4710    0.0000 C   0  0
    5.6380   -2.8840    0.0000 C   0  0
    6.3520   -2.4710    0.0000 C   0  0
    7.0660   -2.8840    0.0000 C   0  0
    7.7810   -2.4710    0.0000 C   0  0
    8.4960   -2.8840    0.0000 C   0  0
    9.2100   -2.4710    0.0000 C   0  0
    9.9240   -2.8840    0.0000 C   0  0
   10.6390   -2.4710    0.0000 C   0  0
   11.3530   -2.8840    0.0000 C   0  0
   12.0680   -2.4710    0.0000 C   0  0
   12.7820   -2.8840    0.0000 C   0  0
   13.4970   -2.4710    0.0000 C   0  0
   14.2110   -2.8840    0.0000 C   0  0
   14.2110   -3.7080    0.0000 O   0  0
   15.6400   -1.2340    0.0000 C   0  0
   15.6400   -0.4080    0.0000 C   0  0
   16.3550    0.0040    0.0000 C   0  0
   17.0690   -0.4080    0.0000 C   0  0
   17.7840    0.0040    0.0000 C   0  0
   18.4980   -0.4080    0.0000 C   0  0
   19.2120    0.0040    0.0000 C   0  0
   19.9270   -0.4080    0.0000 C   0  0
   20.6420    0.0040    0.0000 C   0  0
   21.3560   -0.4080    0.0000 C   0  0
   22.0700    0.0040    0.0000 C   0  0
   22.7850   -0.4080    0.0000 C   0  0
   23.4990    0.0040    0.0000 C   0  0
   24.2140   -0.4080    0.0000 C   0  0
   24.9280    0.0040    0.0000 C   0  0
   25.6430   -0.4080    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/dm16:0)

> <Source_Id>
HMDB08554

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
15230

> <Molecular_Formula>
C46H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.661141

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.4240   -1.8980    0.0000 C   0  0
   15.7100   -1.4860    0.0000 C   0  0
   14.9950   -1.8980    0.0000 C   0  0
   17.1390   -1.4860    0.0000 O   0  0
   14.2810   -1.4860    0.0000 O   0  0
   15.7100   -0.6610    0.0000 O   0  0
   17.8530   -1.8980    0.0000 P   0  0
   18.2660   -1.1840    0.0000 O   0  0
   17.4410   -2.6130    0.0000 O   0  5
   18.5680   -2.3110    0.0000 O   0  0
   19.2820   -1.8980    0.0000 C   0  0
   19.9960   -2.3110    0.0000 C   0  0
   20.7110   -1.8980    0.0000 N   0  3
   21.1240   -2.6130    0.0000 C   0  0
   21.4260   -1.4860    0.0000 C   0  0
   20.2980   -1.1840    0.0000 C   0  0
   -1.4380   -1.4860    0.0000 C   0  0
   -0.7230   -1.8980    0.0000 C   0  0
   -0.0090   -1.4860    0.0000 C   0  0
    0.7060   -1.8980    0.0000 C   0  0
    1.4200   -1.4860    0.0000 C   0  0
    2.1350   -1.8980    0.0000 C   0  0
    2.8490   -1.4860    0.0000 C   0  0
    3.5640   -1.8980    0.0000 C   0  0
    4.2780   -1.4860    0.0000 C   0  0
    4.9930   -1.8980    0.0000 C   0  0
    5.7070   -1.4860    0.0000 C   0  0
    6.4220   -1.8980    0.0000 C   0  0
    7.1360   -1.4860    0.0000 C   0  0
    7.8500   -1.8980    0.0000 C   0  0
    8.5650   -1.4860    0.0000 C   0  0
    9.2800   -1.8980    0.0000 C   0  0
    9.9940   -1.4860    0.0000 C   0  0
   10.7080   -1.8980    0.0000 C   0  0
   11.4230   -1.4860    0.0000 C   0  0
   12.1370   -1.8980    0.0000 C   0  0
   12.8520   -1.4860    0.0000 C   0  0
   13.5660   -1.8980    0.0000 C   0  0
   13.5660   -2.7230    0.0000 O   0  0
   14.9950   -0.2480    0.0000 C   0  0
   14.9950    0.5770    0.0000 C   0  0
   15.7100    0.9890    0.0000 C   0  0
   16.4240    0.5770    0.0000 C   0  0
   17.1390    0.9890    0.0000 C   0  0
   17.8530    0.5770    0.0000 C   0  0
   18.5680    0.9890    0.0000 C   0  0
   19.2820    0.5770    0.0000 C   0  0
   19.9960    0.9890    0.0000 C   0  0
   20.7110    0.5770    0.0000 C   0  0
   21.4260    0.9890    0.0000 C   0  0
   22.1400    0.5770    0.0000 C   0  0
   22.8540    0.9890    0.0000 C   0  0
   23.5690    0.5770    0.0000 C   0  0
   24.2830    0.9890    0.0000 C   0  0
   24.9980    0.5770    0.0000 C   0  0
   25.7120    0.9890    0.0000 C   0  0
   26.4270    0.5770    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/dm18:0)

> <Source_Id>
HMDB08555

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
15231

> <Molecular_Formula>
C48H96NO7P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.692441

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.1550   -3.7250    0.0000 C   0  0
   16.4410   -3.3120    0.0000 C   0  0
   15.7260   -3.7250    0.0000 C   0  0
   17.8700   -3.3120    0.0000 O   0  0
   15.0120   -3.3120    0.0000 O   0  0
   16.4410   -2.4870    0.0000 O   0  0
   18.5840   -3.7250    0.0000 P   0  0
   18.9960   -3.0100    0.0000 O   0  0
   18.1720   -4.4390    0.0000 O   0  5
   19.2980   -4.1370    0.0000 O   0  0
   20.0130   -3.7250    0.0000 C   0  0
   20.7280   -4.1370    0.0000 C   0  0
   21.4420   -3.7250    0.0000 N   0  3
   21.8540   -4.4390    0.0000 C   0  0
   22.1560   -3.3120    0.0000 C   0  0
   21.0290   -3.0100    0.0000 C   0  0
   -0.7070   -3.3120    0.0000 C   0  0
    0.0080   -3.7250    0.0000 C   0  0
    0.7220   -3.3120    0.0000 C   0  0
    1.4370   -3.7250    0.0000 C   0  0
    2.1510   -3.3120    0.0000 C   0  0
    2.8660   -3.7250    0.0000 C   0  0
    3.5800   -3.3120    0.0000 C   0  0
    4.2950   -3.7250    0.0000 C   0  0
    5.0090   -3.3120    0.0000 C   0  0
    5.7240   -3.7250    0.0000 C   0  0
    6.4380   -3.3120    0.0000 C   0  0
    7.1520   -3.7250    0.0000 C   0  0
    7.8670   -3.3120    0.0000 C   0  0
    8.5810   -3.7250    0.0000 C   0  0
    9.2960   -3.3120    0.0000 C   0  0
   10.0100   -3.7250    0.0000 C   0  0
   10.7250   -3.3120    0.0000 C   0  0
   11.4390   -3.7250    0.0000 C   0  0
   12.1540   -3.3120    0.0000 C   0  0
   12.8680   -3.7250    0.0000 C   0  0
   13.5830   -3.3120    0.0000 C   0  0
   14.2970   -3.7250    0.0000 C   0  0
   14.2970   -4.5500    0.0000 O   0  0
   15.7260   -2.0750    0.0000 C   0  0
   15.7260   -1.2500    0.0000 C   0  0
   16.4410   -0.8370    0.0000 C   0  0
   16.4410   -0.0120    0.0000 C   0  0
   17.1550    0.4000    0.0000 C   0  0
   17.1550    1.2250    0.0000 C   0  0
   17.8700    1.6380    0.0000 C   0  0
   17.8700    2.4630    0.0000 C   0  0
   18.5840    2.8750    0.0000 C   0  0
   18.5840    3.7000    0.0000 C   0  0
   19.2980    4.1130    0.0000 C   0  0
   20.0130    3.7000    0.0000 C   0  0
   20.0130    2.8750    0.0000 C   0  0
   19.2980    2.4630    0.0000 C   0  0
   19.2980    1.6380    0.0000 C   0  0
   18.5840    1.2250    0.0000 C   0  0
   18.5840    0.4000    0.0000 C   0  0
   17.8700   -0.0120    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/dm18:1(11Z))

> <Source_Id>
HMDB08556

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15232

> <Molecular_Formula>
C48H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.676791

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.4300   -4.4270    0.0000 C   0  0
   16.7150   -4.0140    0.0000 C   0  0
   16.0010   -4.4270    0.0000 C   0  0
   18.1440   -4.0140    0.0000 O   0  0
   15.2860   -4.0140    0.0000 O   0  0
   16.7150   -3.1890    0.0000 O   0  0
   18.8580   -4.4270    0.0000 P   0  0
   19.2710   -3.7120    0.0000 O   0  0
   18.4460   -5.1410    0.0000 O   0  5
   19.5730   -4.8390    0.0000 O   0  0
   20.2880   -4.4270    0.0000 C   0  0
   21.0020   -4.8390    0.0000 C   0  0
   21.7160   -4.4270    0.0000 N   0  3
   22.1290   -5.1410    0.0000 C   0  0
   22.4310   -4.0140    0.0000 C   0  0
   21.3040   -3.7120    0.0000 C   0  0
   -0.4320   -4.0140    0.0000 C   0  0
    0.2820   -4.4270    0.0000 C   0  0
    0.9970   -4.0140    0.0000 C   0  0
    1.7110   -4.4270    0.0000 C   0  0
    2.4260   -4.0140    0.0000 C   0  0
    3.1400   -4.4270    0.0000 C   0  0
    3.8550   -4.0140    0.0000 C   0  0
    4.5690   -4.4270    0.0000 C   0  0
    5.2840   -4.0140    0.0000 C   0  0
    5.9980   -4.4270    0.0000 C   0  0
    6.7120   -4.0140    0.0000 C   0  0
    7.4270   -4.4270    0.0000 C   0  0
    8.1420   -4.0140    0.0000 C   0  0
    8.8560   -4.4270    0.0000 C   0  0
    9.5700   -4.0140    0.0000 C   0  0
   10.2850   -4.4270    0.0000 C   0  0
   10.9990   -4.0140    0.0000 C   0  0
   11.7140   -4.4270    0.0000 C   0  0
   12.4280   -4.0140    0.0000 C   0  0
   13.1430   -4.4270    0.0000 C   0  0
   13.8570   -4.0140    0.0000 C   0  0
   14.5720   -4.4270    0.0000 C   0  0
   14.5720   -5.2520    0.0000 O   0  0
   16.0010   -2.7770    0.0000 C   0  0
   16.0010   -1.9520    0.0000 C   0  0
   16.7150   -1.5390    0.0000 C   0  0
   16.7150   -0.7140    0.0000 C   0  0
   17.4300   -0.3020    0.0000 C   0  0
   17.4300    0.5230    0.0000 C   0  0
   18.1440    0.9360    0.0000 C   0  0
   18.1440    1.7610    0.0000 C   0  0
   18.8580    2.1730    0.0000 C   0  0
   19.5730    1.7610    0.0000 C   0  0
   19.5730    0.9360    0.0000 C   0  0
   18.8580    0.5230    0.0000 C   0  0
   18.8580   -0.3020    0.0000 C   0  0
   18.1440   -0.7140    0.0000 C   0  0
   18.1440   -1.5390    0.0000 C   0  0
   17.4300   -1.9520    0.0000 C   0  0
   17.4300   -2.7770    0.0000 C   0  0
   18.1440   -3.1890    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:0/dm18:1(9Z))

> <Source_Id>
HMDB08557

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15233

> <Molecular_Formula>
C48H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.676791

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   31.8580   -9.9440    0.0000 C   0  0
   31.8580  -10.7690    0.0000 C   0  0  1  0  0  0
   31.1440  -11.1810    0.0000 C   0  0
   32.5720   -9.5310    0.0000 O   0  0
   30.4290  -10.7690    0.0000 O   0  0
   32.5720  -11.1810    0.0000 O   0  0
   32.5720   -8.7060    0.0000 P   0  0
   31.7470   -8.7060    0.0000 O   0  0
   33.3970   -8.7060    0.0000 O   0  5
   32.5720   -7.8810    0.0000 O   0  0
   33.2870   -7.4690    0.0000 C   0  0
   33.2870   -6.6440    0.0000 C   0  0
   34.0010   -6.2310    0.0000 N   0  3
   34.4140   -6.9460    0.0000 C   0  0
   33.5890   -5.5170    0.0000 C   0  0
   34.7160   -5.8190    0.0000 C   0  0
   26.8570  -12.0060    0.0000 C   0  0
   26.1420  -12.4190    0.0000 C   0  0
   25.4280  -12.0060    0.0000 C   0  0
   24.7130  -12.4190    0.0000 C   0  0
   23.9990  -12.0060    0.0000 C   0  0
   23.2840  -12.4190    0.0000 C   0  0
   22.5700  -12.0060    0.0000 C   0  0
   21.8550  -12.4190    0.0000 C   0  0
   21.1410  -12.0060    0.0000 C   0  0
   21.1410  -11.1810    0.0000 C   0  0
   21.8550  -10.7690    0.0000 C   0  0
   22.5700  -11.1810    0.0000 C   0  0
   23.2840  -10.7690    0.0000 C   0  0
   23.9990  -11.1810    0.0000 C   0  0
   24.7130  -10.7690    0.0000 C   0  0
   25.4280  -11.1810    0.0000 C   0  0
   26.1420  -10.7690    0.0000 C   0  0
   26.8570  -11.1810    0.0000 C   0  0
   27.5710  -10.7690    0.0000 C   0  0
   28.2860  -11.1810    0.0000 C   0  0
   29.0000  -10.7690    0.0000 C   0  0
   29.7150  -11.1810    0.0000 C   0  0
   29.7150  -12.0060    0.0000 O   0  0
   42.5750  -11.1810    0.0000 C   0  0
   41.8610  -10.7690    0.0000 C   0  0
   41.1460  -11.1810    0.0000 C   0  0
   40.4320  -10.7690    0.0000 C   0  0
   39.7170  -11.1810    0.0000 C   0  0
   39.0030  -10.7690    0.0000 C   0  0
   38.2880  -11.1810    0.0000 C   0  0
   37.5740  -10.7690    0.0000 C   0  0
   36.8590  -11.1810    0.0000 C   0  0
   36.1450  -10.7690    0.0000 C   0  0
   35.4300  -11.1810    0.0000 C   0  0
   34.7160  -10.7690    0.0000 C   0  0
   34.0010  -11.1810    0.0000 C   0  0
   33.2870  -10.7690    0.0000 C   0  0
   33.2870   -9.9440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/14:0)

> <Source_Id>
HMDB08558

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15234

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   30.0110   -7.6990    0.0000 C   0  0
   30.0110   -6.8740    0.0000 C   0  0  1  0  0  0
   29.2960   -6.4610    0.0000 C   0  0
   29.2960   -8.1110    0.0000 O   0  0
   28.5820   -6.8740    0.0000 O   0  0
   30.7250   -6.4610    0.0000 O   0  0
   29.2960   -8.9360    0.0000 P   0  0
   30.1210   -8.9360    0.0000 O   0  0
   28.4710   -8.9360    0.0000 O   0  5
   29.2960   -9.7610    0.0000 O   0  0
   28.5820  -10.1740    0.0000 C   0  0
   28.5820  -10.9990    0.0000 C   0  0
   27.8670  -11.4110    0.0000 N   0  3
   27.4550  -10.6970    0.0000 C   0  0
   28.2800  -12.1260    0.0000 C   0  0
   27.1530  -11.8240    0.0000 C   0  0
   21.4370  -11.8240    0.0000 C   0  0
   20.7230  -11.4110    0.0000 C   0  0
   20.7230  -10.5860    0.0000 C   0  0
   20.0080  -10.1740    0.0000 C   0  0
   20.0080   -9.3490    0.0000 C   0  0
   19.2940   -8.9360    0.0000 C   0  0
   19.2940   -8.1110    0.0000 C   0  0
   18.5790   -7.6990    0.0000 C   0  0
   18.5790   -6.8740    0.0000 C   0  0
   19.2940   -6.4610    0.0000 C   0  0
   20.0080   -6.8740    0.0000 C   0  0
   20.7230   -6.4610    0.0000 C   0  0
   21.4370   -6.8740    0.0000 C   0  0
   22.1520   -6.4610    0.0000 C   0  0
   22.8660   -6.8740    0.0000 C   0  0
   23.5810   -6.4610    0.0000 C   0  0
   24.2950   -6.8740    0.0000 C   0  0
   25.0100   -6.4610    0.0000 C   0  0
   25.7240   -6.8740    0.0000 C   0  0
   26.4380   -6.4610    0.0000 C   0  0
   27.1530   -6.8740    0.0000 C   0  0
   27.8670   -6.4610    0.0000 C   0  0
   27.8670   -5.6360    0.0000 O   0  0
   36.4410   -3.9860    0.0000 C   0  0
   37.1560   -4.3990    0.0000 C   0  0
   37.1560   -5.2240    0.0000 C   0  0
   37.8700   -5.6360    0.0000 C   0  0
   37.8700   -6.4610    0.0000 C   0  0
   37.1560   -6.8740    0.0000 C   0  0
   36.4410   -6.4610    0.0000 C   0  0
   35.7270   -6.8740    0.0000 C   0  0
   35.0120   -6.4610    0.0000 C   0  0
   34.2980   -6.8740    0.0000 C   0  0
   33.5830   -6.4610    0.0000 C   0  0
   32.8690   -6.8740    0.0000 C   0  0
   32.1540   -6.4610    0.0000 C   0  0
   31.4400   -6.8740    0.0000 C   0  0
   31.4400   -7.6990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/14:1(9Z))

> <Source_Id>
HMDB08559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15235

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   30.4160   -7.5320    0.0000 C   0  0
   30.4160   -6.7070    0.0000 C   0  0  1  0  0  0
   29.7010   -6.2950    0.0000 C   0  0
   29.7010   -7.9450    0.0000 O   0  0
   28.9870   -6.7070    0.0000 O   0  0
   31.1300   -6.2950    0.0000 O   0  0
   29.7010   -8.7700    0.0000 P   0  0
   30.5260   -8.7700    0.0000 O   0  0
   28.8760   -8.7700    0.0000 O   0  5
   29.7010   -9.5950    0.0000 O   0  0
   28.9870  -10.0070    0.0000 C   0  0
   28.9870  -10.8320    0.0000 C   0  0
   28.2720  -11.2450    0.0000 N   0  3
   27.8600  -10.5300    0.0000 C   0  0
   28.6850  -11.9590    0.0000 C   0  0
   27.5580  -11.6570    0.0000 C   0  0
   21.8420  -11.6570    0.0000 C   0  0
   21.1280  -11.2450    0.0000 C   0  0
   21.1280  -10.4200    0.0000 C   0  0
   20.4130  -10.0070    0.0000 C   0  0
   20.4130   -9.1820    0.0000 C   0  0
   19.6990   -8.7700    0.0000 C   0  0
   19.6990   -7.9450    0.0000 C   0  0
   18.9840   -7.5320    0.0000 C   0  0
   18.9840   -6.7070    0.0000 C   0  0
   19.6990   -6.2950    0.0000 C   0  0
   20.4130   -6.7070    0.0000 C   0  0
   21.1280   -6.2950    0.0000 C   0  0
   21.8420   -6.7070    0.0000 C   0  0
   22.5570   -6.2950    0.0000 C   0  0
   23.2710   -6.7070    0.0000 C   0  0
   23.9860   -6.2950    0.0000 C   0  0
   24.7000   -6.7070    0.0000 C   0  0
   25.4140   -6.2950    0.0000 C   0  0
   26.1290   -6.7070    0.0000 C   0  0
   26.8440   -6.2950    0.0000 C   0  0
   27.5580   -6.7070    0.0000 C   0  0
   28.2720   -6.2950    0.0000 C   0  0
   28.2720   -5.4700    0.0000 O   0  0
   41.8470   -6.7070    0.0000 C   0  0
   41.1330   -6.2950    0.0000 C   0  0
   40.4180   -6.7070    0.0000 C   0  0
   39.7040   -6.2950    0.0000 C   0  0
   38.9900   -6.7070    0.0000 C   0  0
   38.2750   -6.2950    0.0000 C   0  0
   37.5610   -6.7070    0.0000 C   0  0
   36.8460   -6.2950    0.0000 C   0  0
   36.1320   -6.7070    0.0000 C   0  0
   35.4170   -6.2950    0.0000 C   0  0
   34.7030   -6.7070    0.0000 C   0  0
   33.9880   -6.2950    0.0000 C   0  0
   33.2740   -6.7070    0.0000 C   0  0
   32.5590   -6.2950    0.0000 C   0  0
   31.8450   -6.7070    0.0000 C   0  0
   31.8450   -7.5320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/15:0)

> <Source_Id>
HMDB08560

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15236

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   32.1570  -12.7580    0.0000 C   0  0
   32.1570  -13.5830    0.0000 C   0  0  1  0  0  0
   31.4430  -13.9960    0.0000 C   0  0
   32.8720  -12.3460    0.0000 O   0  0
   30.7280  -13.5830    0.0000 O   0  0
   32.8720  -13.9960    0.0000 O   0  0
   32.8720  -11.5210    0.0000 P   0  0
   32.0470  -11.5210    0.0000 O   0  0
   33.6970  -11.5210    0.0000 O   0  5
   32.8720  -10.6960    0.0000 O   0  0
   33.5860  -10.2830    0.0000 C   0  0
   33.5860   -9.4580    0.0000 C   0  0
   34.3010   -9.0460    0.0000 N   0  3
   34.7130   -9.7600    0.0000 C   0  0
   33.8880   -8.3310    0.0000 C   0  0
   35.0150   -8.6330    0.0000 C   0  0
   27.1560  -14.8210    0.0000 C   0  0
   26.4420  -15.2330    0.0000 C   0  0
   25.7270  -14.8210    0.0000 C   0  0
   25.0120  -15.2330    0.0000 C   0  0
   24.2980  -14.8210    0.0000 C   0  0
   23.5840  -15.2330    0.0000 C   0  0
   22.8690  -14.8210    0.0000 C   0  0
   22.1550  -15.2330    0.0000 C   0  0
   21.4400  -14.8210    0.0000 C   0  0
   21.4400  -13.9960    0.0000 C   0  0
   22.1550  -13.5830    0.0000 C   0  0
   22.8690  -13.9960    0.0000 C   0  0
   23.5840  -13.5830    0.0000 C   0  0
   24.2980  -13.9960    0.0000 C   0  0
   25.0120  -13.5830    0.0000 C   0  0
   25.7270  -13.9960    0.0000 C   0  0
   26.4420  -13.5830    0.0000 C   0  0
   27.1560  -13.9960    0.0000 C   0  0
   27.8700  -13.5830    0.0000 C   0  0
   28.5850  -13.9960    0.0000 C   0  0
   29.2990  -13.5830    0.0000 C   0  0
   30.0140  -13.9960    0.0000 C   0  0
   30.0140  -14.8210    0.0000 O   0  0
   44.3030  -13.9960    0.0000 C   0  0
   43.5890  -13.5830    0.0000 C   0  0
   42.8740  -13.9960    0.0000 C   0  0
   42.1600  -13.5830    0.0000 C   0  0
   41.4450  -13.9960    0.0000 C   0  0
   40.7310  -13.5830    0.0000 C   0  0
   40.0160  -13.9960    0.0000 C   0  0
   39.3020  -13.5830    0.0000 C   0  0
   38.5880  -13.9960    0.0000 C   0  0
   37.8730  -13.5830    0.0000 C   0  0
   37.1580  -13.9960    0.0000 C   0  0
   36.4440  -13.5830    0.0000 C   0  0
   35.7300  -13.9960    0.0000 C   0  0
   35.0150  -13.5830    0.0000 C   0  0
   34.3010  -13.9960    0.0000 C   0  0
   33.5860  -13.5830    0.0000 C   0  0
   33.5860  -12.7580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/16:0)

> <Source_Id>
HMDB08561

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15237

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.8840   -7.1280    0.0000 C   0  0
   29.8840   -6.3020    0.0000 C   0  0  1  0  0  0
   29.1700   -5.8900    0.0000 C   0  0
   29.1700   -7.5400    0.0000 O   0  0
   28.4550   -6.3020    0.0000 O   0  0
   30.5990   -5.8900    0.0000 O   0  0
   29.1700   -8.3650    0.0000 P   0  0
   29.9950   -8.3650    0.0000 O   0  0
   28.3450   -8.3650    0.0000 O   0  5
   29.1700   -9.1900    0.0000 O   0  0
   28.4550   -9.6020    0.0000 C   0  0
   28.4550  -10.4280    0.0000 C   0  0
   27.7410  -10.8400    0.0000 N   0  3
   27.3280  -10.1260    0.0000 C   0  0
   28.1540  -11.5540    0.0000 C   0  0
   27.0260  -11.2520    0.0000 C   0  0
   21.3110  -11.2520    0.0000 C   0  0
   20.5960  -10.8400    0.0000 C   0  0
   20.5960  -10.0150    0.0000 C   0  0
   19.8820   -9.6020    0.0000 C   0  0
   19.8820   -8.7780    0.0000 C   0  0
   19.1670   -8.3650    0.0000 C   0  0
   19.1670   -7.5400    0.0000 C   0  0
   18.4530   -7.1280    0.0000 C   0  0
   18.4530   -6.3020    0.0000 C   0  0
   19.1670   -5.8900    0.0000 C   0  0
   19.8820   -6.3020    0.0000 C   0  0
   20.5960   -5.8900    0.0000 C   0  0
   21.3110   -6.3020    0.0000 C   0  0
   22.0250   -5.8900    0.0000 C   0  0
   22.7400   -6.3020    0.0000 C   0  0
   23.4540   -5.8900    0.0000 C   0  0
   24.1690   -6.3020    0.0000 C   0  0
   24.8830   -5.8900    0.0000 C   0  0
   25.5980   -6.3020    0.0000 C   0  0
   26.3120   -5.8900    0.0000 C   0  0
   27.0260   -6.3020    0.0000 C   0  0
   27.7410   -5.8900    0.0000 C   0  0
   27.7410   -5.0650    0.0000 O   0  0
   35.6000   -2.1780    0.0000 C   0  0
   36.3150   -2.5900    0.0000 C   0  0
   36.3150   -3.4150    0.0000 C   0  0
   37.0290   -3.8280    0.0000 C   0  0
   37.0290   -4.6520    0.0000 C   0  0
   37.7440   -5.0650    0.0000 C   0  0
   37.7440   -5.8900    0.0000 C   0  0
   37.0290   -6.3020    0.0000 C   0  0
   36.3150   -5.8900    0.0000 C   0  0
   35.6000   -6.3020    0.0000 C   0  0
   34.8860   -5.8900    0.0000 C   0  0
   34.1710   -6.3020    0.0000 C   0  0
   33.4570   -5.8900    0.0000 C   0  0
   32.7420   -6.3020    0.0000 C   0  0
   32.0280   -5.8900    0.0000 C   0  0
   31.3130   -6.3020    0.0000 C   0  0
   31.3130   -7.1280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/16:1(9Z))

> <Source_Id>
HMDB08562

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15238

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   32.2060  -13.7500    0.0000 C   0  0
   32.2060  -14.5750    0.0000 C   0  0  1  0  0  0
   31.4920  -14.9880    0.0000 C   0  0
   32.9200  -13.3380    0.0000 O   0  0
   30.7770  -14.5750    0.0000 O   0  0
   32.9200  -14.9880    0.0000 O   0  0
   32.9200  -12.5130    0.0000 P   0  0
   32.0950  -12.5130    0.0000 O   0  0
   33.7450  -12.5130    0.0000 O   0  5
   32.9200  -11.6880    0.0000 O   0  0
   33.6350  -11.2750    0.0000 C   0  0
   33.6350  -10.4500    0.0000 C   0  0
   34.3490  -10.0380    0.0000 N   0  3
   34.7620  -10.7520    0.0000 C   0  0
   33.9370   -9.3230    0.0000 C   0  0
   35.0640   -9.6250    0.0000 C   0  0
   27.2050  -15.8130    0.0000 C   0  0
   26.4900  -16.2250    0.0000 C   0  0
   25.7760  -15.8130    0.0000 C   0  0
   25.0610  -16.2250    0.0000 C   0  0
   24.3470  -15.8130    0.0000 C   0  0
   23.6320  -16.2250    0.0000 C   0  0
   22.9180  -15.8130    0.0000 C   0  0
   22.2030  -16.2250    0.0000 C   0  0
   21.4890  -15.8130    0.0000 C   0  0
   21.4890  -14.9880    0.0000 C   0  0
   22.2030  -14.5750    0.0000 C   0  0
   22.9180  -14.9880    0.0000 C   0  0
   23.6320  -14.5750    0.0000 C   0  0
   24.3470  -14.9880    0.0000 C   0  0
   25.0610  -14.5750    0.0000 C   0  0
   25.7760  -14.9880    0.0000 C   0  0
   26.4900  -14.5750    0.0000 C   0  0
   27.2050  -14.9880    0.0000 C   0  0
   27.9190  -14.5750    0.0000 C   0  0
   28.6340  -14.9880    0.0000 C   0  0
   29.3480  -14.5750    0.0000 C   0  0
   30.0620  -14.9880    0.0000 C   0  0
   30.0620  -15.8130    0.0000 O   0  0
   45.7810  -14.9880    0.0000 C   0  0
   45.0660  -14.5750    0.0000 C   0  0
   44.3520  -14.9880    0.0000 C   0  0
   43.6380  -14.5750    0.0000 C   0  0
   42.9230  -14.9880    0.0000 C   0  0
   42.2080  -14.5750    0.0000 C   0  0
   41.4940  -14.9880    0.0000 C   0  0
   40.7800  -14.5750    0.0000 C   0  0
   40.0650  -14.9880    0.0000 C   0  0
   39.3510  -14.5750    0.0000 C   0  0
   38.6360  -14.9880    0.0000 C   0  0
   37.9220  -14.5750    0.0000 C   0  0
   37.2070  -14.9880    0.0000 C   0  0
   36.4930  -14.5750    0.0000 C   0  0
   35.7780  -14.9880    0.0000 C   0  0
   35.0640  -14.5750    0.0000 C   0  0
   34.3490  -14.9880    0.0000 C   0  0
   33.6350  -14.5750    0.0000 C   0  0
   33.6350  -13.7500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/18:0)

> <Source_Id>
HMDB08563

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15239

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.8590   -7.2660    0.0000 C   0  0
   29.8590   -6.4410    0.0000 C   0  0  1  0  0  0
   29.1450   -6.0280    0.0000 C   0  0
   29.1450   -7.6780    0.0000 O   0  0
   28.4300   -6.4410    0.0000 O   0  0
   30.5740   -6.0280    0.0000 O   0  0
   29.1450   -8.5030    0.0000 P   0  0
   29.9700   -8.5030    0.0000 O   0  0
   28.3200   -8.5030    0.0000 O   0  5
   29.1450   -9.3280    0.0000 O   0  0
   28.4300   -9.7410    0.0000 C   0  0
   28.4300  -10.5660    0.0000 C   0  0
   27.7160  -10.9780    0.0000 N   0  3
   27.3030  -10.2640    0.0000 C   0  0
   28.1280  -11.6930    0.0000 C   0  0
   27.0010  -11.3910    0.0000 C   0  0
   21.2860  -11.3910    0.0000 C   0  0
   20.5710  -10.9780    0.0000 C   0  0
   20.5710  -10.1530    0.0000 C   0  0
   19.8570   -9.7410    0.0000 C   0  0
   19.8570   -8.9160    0.0000 C   0  0
   19.1420   -8.5030    0.0000 C   0  0
   19.1420   -7.6780    0.0000 C   0  0
   18.4280   -7.2660    0.0000 C   0  0
   18.4280   -6.4410    0.0000 C   0  0
   19.1420   -6.0280    0.0000 C   0  0
   19.8570   -6.4410    0.0000 C   0  0
   20.5710   -6.0280    0.0000 C   0  0
   21.2860   -6.4410    0.0000 C   0  0
   22.0000   -6.0280    0.0000 C   0  0
   22.7150   -6.4410    0.0000 C   0  0
   23.4290   -6.0280    0.0000 C   0  0
   24.1440   -6.4410    0.0000 C   0  0
   24.8580   -6.0280    0.0000 C   0  0
   25.5720   -6.4410    0.0000 C   0  0
   26.2870   -6.0280    0.0000 C   0  0
   27.0010   -6.4410    0.0000 C   0  0
   27.7160   -6.0280    0.0000 C   0  0
   27.7160   -5.2030    0.0000 O   0  0
   34.8610   -1.0780    0.0000 C   0  0
   35.5750   -1.4910    0.0000 C   0  0
   35.5750   -2.3160    0.0000 C   0  0
   36.2900   -2.7280    0.0000 C   0  0
   36.2900   -3.5530    0.0000 C   0  0
   37.0040   -3.9660    0.0000 C   0  0
   37.0040   -4.7910    0.0000 C   0  0
   37.7180   -5.2030    0.0000 C   0  0
   37.7180   -6.0280    0.0000 C   0  0
   37.0040   -6.4410    0.0000 C   0  0
   36.2900   -6.0280    0.0000 C   0  0
   35.5750   -6.4410    0.0000 C   0  0
   34.8610   -6.0280    0.0000 C   0  0
   34.1460   -6.4410    0.0000 C   0  0
   33.4320   -6.0280    0.0000 C   0  0
   32.7170   -6.4410    0.0000 C   0  0
   32.0030   -6.0280    0.0000 C   0  0
   31.2880   -6.4410    0.0000 C   0  0
   31.2880   -7.2660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/18:1(9Z))

> <Source_Id>
HMDB08564

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15240

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.8840   -7.4860    0.0000 C   0  0
   29.8840   -6.6600    0.0000 C   0  0  1  0  0  0
   29.1690   -6.2480    0.0000 C   0  0
   29.1690   -7.8980    0.0000 O   0  0
   28.4550   -6.6600    0.0000 O   0  0
   30.5980   -6.2480    0.0000 O   0  0
   29.1690   -8.7230    0.0000 P   0  0
   29.9940   -8.7230    0.0000 O   0  0
   28.3440   -8.7230    0.0000 O   0  5
   29.1690   -9.5480    0.0000 O   0  0
   28.4550   -9.9600    0.0000 C   0  0
   28.4550  -10.7860    0.0000 C   0  0
   27.7400  -11.1980    0.0000 N   0  3
   27.3280  -10.4840    0.0000 C   0  0
   28.1530  -11.9120    0.0000 C   0  0
   27.0260  -11.6100    0.0000 C   0  0
   21.3100  -11.6100    0.0000 C   0  0
   20.5960  -11.1980    0.0000 C   0  0
   20.5960  -10.3730    0.0000 C   0  0
   19.8810   -9.9600    0.0000 C   0  0
   19.8810   -9.1360    0.0000 C   0  0
   19.1670   -8.7230    0.0000 C   0  0
   19.1670   -7.8980    0.0000 C   0  0
   18.4520   -7.4860    0.0000 C   0  0
   18.4520   -6.6600    0.0000 C   0  0
   19.1670   -6.2480    0.0000 C   0  0
   19.8810   -6.6600    0.0000 C   0  0
   20.5960   -6.2480    0.0000 C   0  0
   21.3100   -6.6600    0.0000 C   0  0
   22.0240   -6.2480    0.0000 C   0  0
   22.7390   -6.6600    0.0000 C   0  0
   23.4540   -6.2480    0.0000 C   0  0
   24.1680   -6.6600    0.0000 C   0  0
   24.8820   -6.2480    0.0000 C   0  0
   25.5970   -6.6600    0.0000 C   0  0
   26.3110   -6.2480    0.0000 C   0  0
   27.0260   -6.6600    0.0000 C   0  0
   27.7400   -6.2480    0.0000 C   0  0
   27.7400   -5.4230    0.0000 O   0  0
   34.8850   -3.7730    0.0000 C   0  0
   35.6000   -4.1860    0.0000 C   0  0
   36.3140   -3.7730    0.0000 C   0  0
   37.0280   -4.1860    0.0000 C   0  0
   37.7430   -3.7730    0.0000 C   0  0
   38.4570   -4.1860    0.0000 C   0  0
   38.4570   -5.0100    0.0000 C   0  0
   37.7430   -5.4230    0.0000 C   0  0
   37.7430   -6.2480    0.0000 C   0  0
   37.0280   -6.6600    0.0000 C   0  0
   36.3140   -6.2480    0.0000 C   0  0
   35.6000   -6.6600    0.0000 C   0  0
   34.8850   -6.2480    0.0000 C   0  0
   34.1700   -6.6600    0.0000 C   0  0
   33.4560   -6.2480    0.0000 C   0  0
   32.7420   -6.6600    0.0000 C   0  0
   32.0270   -6.2480    0.0000 C   0  0
   31.3130   -6.6600    0.0000 C   0  0
   31.3130   -7.4860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08565

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15241

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.6480  -12.0780    0.0000 C   0  0
   14.9340  -12.4900    0.0000 C   0  0  1  0  0  0
   14.2190  -12.0780    0.0000 C   0  0
   16.3630  -12.4900    0.0000 O   0  0
   13.5050  -12.4900    0.0000 O   0  0
   14.9340  -13.3150    0.0000 O   0  0
   17.0770  -12.0780    0.0000 P   0  0
   17.4900  -12.7920    0.0000 O   0  0
   16.6650  -11.3630    0.0000 O   0  5
   17.7920  -11.6650    0.0000 O   0  0
   18.5060  -12.0780    0.0000 C   0  0
   19.2210  -11.6650    0.0000 C   0  0
   19.9350  -12.0780    0.0000 N   0  3
   20.3480  -11.3630    0.0000 C   0  0
   20.6500  -12.4900    0.0000 C   0  0
   19.5230  -12.7920    0.0000 C   0  0
    6.3600  -17.4400    0.0000 C   0  0
    5.6460  -17.0280    0.0000 C   0  0
    5.6460  -16.2020    0.0000 C   0  0
    4.9310  -15.7900    0.0000 C   0  0
    4.9310  -14.9650    0.0000 C   0  0
    4.2170  -14.5520    0.0000 C   0  0
    4.2170  -13.7280    0.0000 C   0  0
    3.5020  -13.3150    0.0000 C   0  0
    3.5020  -12.4900    0.0000 C   0  0
    4.2170  -12.0780    0.0000 C   0  0
    4.9310  -12.4900    0.0000 C   0  0
    5.6460  -12.0780    0.0000 C   0  0
    6.3600  -12.4900    0.0000 C   0  0
    7.0750  -12.0780    0.0000 C   0  0
    7.7890  -12.4900    0.0000 C   0  0
    8.5040  -12.0780    0.0000 C   0  0
    9.2180  -12.4900    0.0000 C   0  0
    9.9320  -12.0780    0.0000 C   0  0
   10.6470  -12.4900    0.0000 C   0  0
   11.3620  -12.0780    0.0000 C   0  0
   12.0760  -12.4900    0.0000 C   0  0
   12.7900  -12.0780    0.0000 C   0  0
   12.7900  -11.2520    0.0000 O   0  0
   17.0770  -14.5520    0.0000 C   0  0
   17.7920  -14.9650    0.0000 C   0  0
   18.5060  -14.5520    0.0000 C   0  0
   19.2210  -14.9650    0.0000 C   0  0
   19.9350  -14.5520    0.0000 C   0  0
   20.6500  -14.9650    0.0000 C   0  0
   20.6500  -15.7900    0.0000 C   0  0
   19.9350  -16.2020    0.0000 C   0  0
   19.9350  -17.0280    0.0000 C   0  0
   19.2210  -17.4400    0.0000 C   0  0
   18.5060  -17.0280    0.0000 C   0  0
   17.7920  -17.4400    0.0000 C   0  0
   17.0770  -17.0280    0.0000 C   0  0
   17.0770  -16.2020    0.0000 C   0  0
   16.3630  -15.7900    0.0000 C   0  0
   16.3630  -14.9650    0.0000 C   0  0
   15.6480  -14.5520    0.0000 C   0  0
   15.6480  -13.7280    0.0000 C   0  0
   16.3630  -13.3150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08566

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15242

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   29.8810   -6.9340    0.0000 C   0  0
   29.8810   -6.1080    0.0000 C   0  0  1  0  0  0
   29.1670   -5.6960    0.0000 C   0  0
   29.1670   -7.3460    0.0000 O   0  0
   28.4520   -6.1080    0.0000 O   0  0
   30.5960   -5.6960    0.0000 O   0  0
   29.1670   -8.1710    0.0000 P   0  0
   29.9920   -8.1710    0.0000 O   0  0
   28.3420   -8.1710    0.0000 O   0  5
   29.1670   -8.9960    0.0000 O   0  0
   28.4520   -9.4080    0.0000 C   0  0
   28.4520  -10.2340    0.0000 C   0  0
   27.7380  -10.6460    0.0000 N   0  3
   27.3250   -9.9320    0.0000 C   0  0
   28.1500  -11.3600    0.0000 C   0  0
   27.0230  -11.0580    0.0000 C   0  0
   21.3080  -11.0580    0.0000 C   0  0
   20.5930  -10.6460    0.0000 C   0  0
   20.5930   -9.8210    0.0000 C   0  0
   19.8790   -9.4080    0.0000 C   0  0
   19.8790   -8.5840    0.0000 C   0  0
   19.1640   -8.1710    0.0000 C   0  0
   19.1640   -7.3460    0.0000 C   0  0
   18.4500   -6.9340    0.0000 C   0  0
   18.4500   -6.1080    0.0000 C   0  0
   19.1640   -5.6960    0.0000 C   0  0
   19.8790   -6.1080    0.0000 C   0  0
   20.5930   -5.6960    0.0000 C   0  0
   21.3080   -6.1080    0.0000 C   0  0
   22.0220   -5.6960    0.0000 C   0  0
   22.7360   -6.1080    0.0000 C   0  0
   23.4510   -5.6960    0.0000 C   0  0
   24.1660   -6.1080    0.0000 C   0  0
   24.8800   -5.6960    0.0000 C   0  0
   25.5940   -6.1080    0.0000 C   0  0
   26.3090   -5.6960    0.0000 C   0  0
   27.0230   -6.1080    0.0000 C   0  0
   27.7380   -5.6960    0.0000 C   0  0
   27.7380   -4.8710    0.0000 O   0  0
   35.5970   -1.9840    0.0000 C   0  0
   36.3120   -2.3960    0.0000 C   0  0
   37.0260   -1.9840    0.0000 C   0  0
   37.7400   -2.3960    0.0000 C   0  0
   37.7400   -3.2210    0.0000 C   0  0
   38.4550   -3.6340    0.0000 C   0  0
   38.4550   -4.4580    0.0000 C   0  0
   37.7400   -4.8710    0.0000 C   0  0
   37.7400   -5.6960    0.0000 C   0  0
   37.0260   -6.1080    0.0000 C   0  0
   36.3120   -5.6960    0.0000 C   0  0
   35.5970   -6.1080    0.0000 C   0  0
   34.8820   -5.6960    0.0000 C   0  0
   34.1680   -6.1080    0.0000 C   0  0
   33.4540   -5.6960    0.0000 C   0  0
   32.7390   -6.1080    0.0000 C   0  0
   32.0250   -5.6960    0.0000 C   0  0
   31.3100   -6.1080    0.0000 C   0  0
   31.3100   -6.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08567

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15243

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   15.6200  -12.1020    0.0000 C   0  0
   14.9060  -12.5140    0.0000 C   0  0  1  0  0  0
   14.1910  -12.1020    0.0000 C   0  0
   16.3350  -12.5140    0.0000 O   0  0
   13.4770  -12.5140    0.0000 O   0  0
   14.9060  -13.3390    0.0000 O   0  0
   17.0490  -12.1020    0.0000 P   0  0
   17.4620  -12.8160    0.0000 O   0  0
   16.6370  -11.3870    0.0000 O   0  5
   17.7640  -11.6890    0.0000 O   0  0
   18.4780  -12.1020    0.0000 C   0  0
   19.1930  -11.6890    0.0000 C   0  0
   19.9070  -12.1020    0.0000 N   0  3
   20.3200  -11.3870    0.0000 C   0  0
   20.6220  -12.5140    0.0000 C   0  0
   19.4950  -12.8160    0.0000 C   0  0
    6.3320  -17.4640    0.0000 C   0  0
    5.6180  -17.0520    0.0000 C   0  0
    5.6180  -16.2270    0.0000 C   0  0
    4.9030  -15.8140    0.0000 C   0  0
    4.9030  -14.9890    0.0000 C   0  0
    4.1890  -14.5770    0.0000 C   0  0
    4.1890  -13.7520    0.0000 C   0  0
    3.4740  -13.3390    0.0000 C   0  0
    3.4740  -12.5140    0.0000 C   0  0
    4.1890  -12.1020    0.0000 C   0  0
    4.9030  -12.5140    0.0000 C   0  0
    5.6180  -12.1020    0.0000 C   0  0
    6.3320  -12.5140    0.0000 C   0  0
    7.0470  -12.1020    0.0000 C   0  0
    7.7610  -12.5140    0.0000 C   0  0
    8.4760  -12.1020    0.0000 C   0  0
    9.1900  -12.5140    0.0000 C   0  0
    9.9050  -12.1020    0.0000 C   0  0
   10.6190  -12.5140    0.0000 C   0  0
   11.3340  -12.1020    0.0000 C   0  0
   12.0480  -12.5140    0.0000 C   0  0
   12.7620  -12.1020    0.0000 C   0  0
   12.7620  -11.2770    0.0000 O   0  0
   17.7640  -13.3390    0.0000 C   0  0
   18.4780  -13.7520    0.0000 C   0  0
   19.1930  -13.3390    0.0000 C   0  0
   19.9070  -13.7520    0.0000 C   0  0
   19.9070  -14.5770    0.0000 C   0  0
   20.6220  -14.9890    0.0000 C   0  0
   20.6220  -15.8140    0.0000 C   0  0
   19.9070  -16.2270    0.0000 C   0  0
   19.9070  -17.0520    0.0000 C   0  0
   19.1930  -17.4640    0.0000 C   0  0
   18.4780  -17.0520    0.0000 C   0  0
   17.7640  -17.4640    0.0000 C   0  0
   17.0490  -17.0520    0.0000 C   0  0
   17.0490  -16.2270    0.0000 C   0  0
   16.3350  -15.8140    0.0000 C   0  0
   16.3350  -14.9890    0.0000 C   0  0
   15.6200  -14.5770    0.0000 C   0  0
   15.6200  -13.7520    0.0000 C   0  0
   16.3350  -13.3390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08568

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15244

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   32.1410  -14.5170    0.0000 C   0  0
   32.1410  -15.3420    0.0000 C   0  0  1  0  0  0
   31.4260  -15.7550    0.0000 C   0  0
   32.8550  -14.1050    0.0000 O   0  0
   30.7120  -15.3420    0.0000 O   0  0
   32.8550  -15.7550    0.0000 O   0  0
   32.8550  -13.2800    0.0000 P   0  0
   32.0300  -13.2800    0.0000 O   0  0
   33.6800  -13.2800    0.0000 O   0  5
   32.8550  -12.4550    0.0000 O   0  0
   33.5700  -12.0420    0.0000 C   0  0
   33.5700  -11.2170    0.0000 C   0  0
   34.2840  -10.8050    0.0000 N   0  3
   34.6970  -11.5190    0.0000 C   0  0
   33.8720  -10.0900    0.0000 C   0  0
   34.9990  -10.3920    0.0000 C   0  0
   27.1400  -16.5800    0.0000 C   0  0
   26.4250  -16.9920    0.0000 C   0  0
   25.7110  -16.5800    0.0000 C   0  0
   24.9960  -16.9920    0.0000 C   0  0
   24.2820  -16.5800    0.0000 C   0  0
   23.5670  -16.9920    0.0000 C   0  0
   22.8530  -16.5800    0.0000 C   0  0
   22.1380  -16.9920    0.0000 C   0  0
   21.4240  -16.5800    0.0000 C   0  0
   21.4240  -15.7550    0.0000 C   0  0
   22.1380  -15.3420    0.0000 C   0  0
   22.8530  -15.7550    0.0000 C   0  0
   23.5670  -15.3420    0.0000 C   0  0
   24.2820  -15.7550    0.0000 C   0  0
   24.9960  -15.3420    0.0000 C   0  0
   25.7110  -15.7550    0.0000 C   0  0
   26.4250  -15.3420    0.0000 C   0  0
   27.1400  -15.7550    0.0000 C   0  0
   27.8540  -15.3420    0.0000 C   0  0
   28.5680  -15.7550    0.0000 C   0  0
   29.2830  -15.3420    0.0000 C   0  0
   29.9970  -15.7550    0.0000 C   0  0
   29.9970  -16.5800    0.0000 O   0  0
   47.1450  -15.7550    0.0000 C   0  0
   46.4300  -15.3420    0.0000 C   0  0
   45.7160  -15.7550    0.0000 C   0  0
   45.0010  -15.3420    0.0000 C   0  0
   44.2870  -15.7550    0.0000 C   0  0
   43.5720  -15.3420    0.0000 C   0  0
   42.8580  -15.7550    0.0000 C   0  0
   42.1430  -15.3420    0.0000 C   0  0
   41.4290  -15.7550    0.0000 C   0  0
   40.7140  -15.3420    0.0000 C   0  0
   40.0000  -15.7550    0.0000 C   0  0
   39.2860  -15.3420    0.0000 C   0  0
   38.5710  -15.7550    0.0000 C   0  0
   37.8570  -15.3420    0.0000 C   0  0
   37.1420  -15.7550    0.0000 C   0  0
   36.4280  -15.3420    0.0000 C   0  0
   35.7130  -15.7550    0.0000 C   0  0
   34.9990  -15.3420    0.0000 C   0  0
   34.2840  -15.7550    0.0000 C   0  0
   33.5700  -15.3420    0.0000 C   0  0
   33.5700  -14.5170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:0)

> <Source_Id>
HMDB08569

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15245

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.8080   -7.5590    0.0000 C   0  0
   29.8080   -6.7340    0.0000 C   0  0  1  0  0  0
   29.0930   -6.3210    0.0000 C   0  0
   29.0930   -7.9710    0.0000 O   0  0
   28.3790   -6.7340    0.0000 O   0  0
   30.5220   -6.3210    0.0000 O   0  0
   29.0930   -8.7960    0.0000 P   0  0
   29.9180   -8.7960    0.0000 O   0  0
   28.2680   -8.7960    0.0000 O   0  5
   29.0930   -9.6210    0.0000 O   0  0
   28.3790  -10.0340    0.0000 C   0  0
   28.3790  -10.8590    0.0000 C   0  0
   27.6640  -11.2710    0.0000 N   0  3
   27.2520  -10.5570    0.0000 C   0  0
   28.0770  -11.9860    0.0000 C   0  0
   26.9500  -11.6840    0.0000 C   0  0
   21.2340  -11.6840    0.0000 C   0  0
   20.5200  -11.2710    0.0000 C   0  0
   20.5200  -10.4460    0.0000 C   0  0
   19.8050  -10.0340    0.0000 C   0  0
   19.8050   -9.2090    0.0000 C   0  0
   19.0910   -8.7960    0.0000 C   0  0
   19.0910   -7.9710    0.0000 C   0  0
   18.3760   -7.5590    0.0000 C   0  0
   18.3760   -6.7340    0.0000 C   0  0
   19.0910   -6.3210    0.0000 C   0  0
   19.8050   -6.7340    0.0000 C   0  0
   20.5200   -6.3210    0.0000 C   0  0
   21.2340   -6.7340    0.0000 C   0  0
   21.9490   -6.3210    0.0000 C   0  0
   22.6630   -6.7340    0.0000 C   0  0
   23.3780   -6.3210    0.0000 C   0  0
   24.0920   -6.7340    0.0000 C   0  0
   24.8060   -6.3210    0.0000 C   0  0
   25.5210   -6.7340    0.0000 C   0  0
   26.2350   -6.3210    0.0000 C   0  0
   26.9500   -6.7340    0.0000 C   0  0
   27.6640   -6.3210    0.0000 C   0  0
   27.6640   -5.4960    0.0000 O   0  0
   36.2380   -1.3710    0.0000 C   0  0
   36.9520   -1.7840    0.0000 C   0  0
   36.9520   -2.6090    0.0000 C   0  0
   37.6670   -3.0210    0.0000 C   0  0
   37.6670   -3.8460    0.0000 C   0  0
   38.3810   -4.2590    0.0000 C   0  0
   38.3810   -5.0840    0.0000 C   0  0
   39.0960   -5.4960    0.0000 C   0  0
   39.0960   -6.3210    0.0000 C   0  0
   38.3810   -6.7340    0.0000 C   0  0
   37.6670   -6.3210    0.0000 C   0  0
   36.9520   -6.7340    0.0000 C   0  0
   36.2380   -6.3210    0.0000 C   0  0
   35.5240   -6.7340    0.0000 C   0  0
   34.8090   -6.3210    0.0000 C   0  0
   34.0950   -6.7340    0.0000 C   0  0
   33.3800   -6.3210    0.0000 C   0  0
   32.6660   -6.7340    0.0000 C   0  0
   31.9510   -6.3210    0.0000 C   0  0
   31.2370   -6.7340    0.0000 C   0  0
   31.2370   -7.5590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:1(11Z))

> <Source_Id>
HMDB08570

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15246

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   30.0380   -7.3110    0.0000 C   0  0
   30.0380   -6.4860    0.0000 C   0  0  1  0  0  0
   29.3230   -6.0740    0.0000 C   0  0
   29.3230   -7.7240    0.0000 O   0  0
   28.6090   -6.4860    0.0000 O   0  0
   30.7520   -6.0740    0.0000 O   0  0
   29.3230   -8.5480    0.0000 P   0  0
   30.1480   -8.5480    0.0000 O   0  0
   28.4980   -8.5480    0.0000 O   0  5
   29.3230   -9.3740    0.0000 O   0  0
   28.6090   -9.7860    0.0000 C   0  0
   28.6090  -10.6110    0.0000 C   0  0
   27.8940  -11.0240    0.0000 N   0  3
   27.4820  -10.3090    0.0000 C   0  0
   28.3070  -11.7380    0.0000 C   0  0
   27.1800  -11.4360    0.0000 C   0  0
   21.4640  -11.4360    0.0000 C   0  0
   20.7500  -11.0240    0.0000 C   0  0
   20.7500  -10.1980    0.0000 C   0  0
   20.0350   -9.7860    0.0000 C   0  0
   20.0350   -8.9610    0.0000 C   0  0
   19.3210   -8.5480    0.0000 C   0  0
   19.3210   -7.7240    0.0000 C   0  0
   18.6060   -7.3110    0.0000 C   0  0
   18.6060   -6.4860    0.0000 C   0  0
   19.3210   -6.0740    0.0000 C   0  0
   20.0350   -6.4860    0.0000 C   0  0
   20.7500   -6.0740    0.0000 C   0  0
   21.4640   -6.4860    0.0000 C   0  0
   22.1780   -6.0740    0.0000 C   0  0
   22.8930   -6.4860    0.0000 C   0  0
   23.6070   -6.0740    0.0000 C   0  0
   24.3220   -6.4860    0.0000 C   0  0
   25.0360   -6.0740    0.0000 C   0  0
   25.7510   -6.4860    0.0000 C   0  0
   26.4650   -6.0740    0.0000 C   0  0
   27.1800   -6.4860    0.0000 C   0  0
   27.8940   -6.0740    0.0000 C   0  0
   27.8940   -5.2480    0.0000 O   0  0
   36.4680   -3.5980    0.0000 C   0  0
   37.1820   -4.0110    0.0000 C   0  0
   37.8970   -3.5980    0.0000 C   0  0
   38.6110   -4.0110    0.0000 C   0  0
   39.3260   -3.5980    0.0000 C   0  0
   40.0400   -4.0110    0.0000 C   0  0
   40.0400   -4.8360    0.0000 C   0  0
   39.3260   -5.2480    0.0000 C   0  0
   39.3260   -6.0740    0.0000 C   0  0
   38.6110   -6.4860    0.0000 C   0  0
   37.8970   -6.0740    0.0000 C   0  0
   37.1820   -6.4860    0.0000 C   0  0
   36.4680   -6.0740    0.0000 C   0  0
   35.7530   -6.4860    0.0000 C   0  0
   35.0390   -6.0740    0.0000 C   0  0
   34.3240   -6.4860    0.0000 C   0  0
   33.6100   -6.0740    0.0000 C   0  0
   32.8960   -6.4860    0.0000 C   0  0
   32.1810   -6.0740    0.0000 C   0  0
   31.4670   -6.4860    0.0000 C   0  0
   31.4670   -7.3110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08571

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15247

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   15.7340  -11.5650    0.0000 C   0  0
   15.0200  -11.9780    0.0000 C   0  0  1  0  0  0
   14.3050  -11.5650    0.0000 C   0  0
   16.4490  -11.9780    0.0000 O   0  0
   13.5910  -11.9780    0.0000 O   0  0
   15.0200  -12.8030    0.0000 O   0  0
   17.1630  -11.5650    0.0000 P   0  0
   17.5760  -12.2800    0.0000 O   0  0
   16.7500  -10.8510    0.0000 O   0  5
   17.8780  -11.1530    0.0000 O   0  0
   18.5920  -11.5650    0.0000 C   0  0
   19.3060  -11.1530    0.0000 C   0  0
   20.0210  -11.5650    0.0000 N   0  3
   20.4330  -10.8510    0.0000 C   0  0
   20.7350  -11.9780    0.0000 C   0  0
   19.6080  -12.2800    0.0000 C   0  0
    6.4460  -16.9280    0.0000 C   0  0
    5.7320  -16.5150    0.0000 C   0  0
    5.7320  -15.6900    0.0000 C   0  0
    5.0170  -15.2780    0.0000 C   0  0
    5.0170  -14.4530    0.0000 C   0  0
    4.3030  -14.0400    0.0000 C   0  0
    4.3030  -13.2150    0.0000 C   0  0
    3.5880  -12.8030    0.0000 C   0  0
    3.5880  -11.9780    0.0000 C   0  0
    4.3030  -11.5650    0.0000 C   0  0
    5.0170  -11.9780    0.0000 C   0  0
    5.7320  -11.5650    0.0000 C   0  0
    6.4460  -11.9780    0.0000 C   0  0
    7.1600  -11.5650    0.0000 C   0  0
    7.8750  -11.9780    0.0000 C   0  0
    8.5890  -11.5650    0.0000 C   0  0
    9.3040  -11.9780    0.0000 C   0  0
   10.0180  -11.5650    0.0000 C   0  0
   10.7330  -11.9780    0.0000 C   0  0
   11.4470  -11.5650    0.0000 C   0  0
   12.1620  -11.9780    0.0000 C   0  0
   12.8760  -11.5650    0.0000 C   0  0
   12.8760  -10.7400    0.0000 O   0  0
   21.4500  -16.5150    0.0000 C   0  0
   20.7350  -16.9280    0.0000 C   0  0
   20.0210  -16.5150    0.0000 C   0  0
   19.3060  -16.9280    0.0000 C   0  0
   18.5920  -16.5150    0.0000 C   0  0
   17.8780  -16.9280    0.0000 C   0  0
   17.1630  -16.5150    0.0000 C   0  0
   16.4490  -16.9280    0.0000 C   0  0
   16.4490  -17.7530    0.0000 C   0  0
   15.7340  -18.1650    0.0000 C   0  0
   15.0200  -17.7530    0.0000 C   0  0
   14.3050  -18.1650    0.0000 C   0  0
   13.5910  -17.7530    0.0000 C   0  0
   13.5910  -16.9280    0.0000 C   0  0
   12.8760  -16.5150    0.0000 C   0  0
   12.8760  -15.6900    0.0000 C   0  0
   13.5910  -15.2780    0.0000 C   0  0
   13.5910  -14.4530    0.0000 C   0  0
   14.3050  -14.0400    0.0000 C   0  0
   14.3050  -13.2150    0.0000 C   0  0
   13.5910  -12.8030    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08572

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15248

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   31.5500  -12.1780    0.0000 C   0  0
   31.5500  -13.0030    0.0000 C   0  0  1  0  0  0
   30.8360  -13.4150    0.0000 C   0  0
   32.2650  -11.7650    0.0000 O   0  0
   30.1220  -13.0030    0.0000 O   0  0
   32.2650  -13.4150    0.0000 O   0  0
   32.2650  -10.9400    0.0000 P   0  0
   31.4400  -10.9400    0.0000 O   0  0
   33.0900  -10.9400    0.0000 O   0  5
   32.2650  -10.1150    0.0000 O   0  0
   32.9790   -9.7030    0.0000 C   0  0
   32.9790   -8.8780    0.0000 C   0  0
   33.6940   -8.4650    0.0000 N   0  3
   34.1060   -9.1800    0.0000 C   0  0
   33.2810   -7.7510    0.0000 C   0  0
   34.4080   -8.0530    0.0000 C   0  0
   26.5490  -14.2400    0.0000 C   0  0
   25.8350  -14.6530    0.0000 C   0  0
   25.1200  -14.2400    0.0000 C   0  0
   24.4060  -14.6530    0.0000 C   0  0
   23.6910  -14.2400    0.0000 C   0  0
   22.9770  -14.6530    0.0000 C   0  0
   22.2620  -14.2400    0.0000 C   0  0
   21.5480  -14.6530    0.0000 C   0  0
   20.8330  -14.2400    0.0000 C   0  0
   20.8330  -13.4150    0.0000 C   0  0
   21.5480  -13.0030    0.0000 C   0  0
   22.2620  -13.4150    0.0000 C   0  0
   22.9770  -13.0030    0.0000 C   0  0
   23.6910  -13.4150    0.0000 C   0  0
   24.4060  -13.0030    0.0000 C   0  0
   25.1200  -13.4150    0.0000 C   0  0
   25.8350  -13.0030    0.0000 C   0  0
   26.5490  -13.4150    0.0000 C   0  0
   27.2640  -13.0030    0.0000 C   0  0
   27.9780  -13.4150    0.0000 C   0  0
   28.6920  -13.0030    0.0000 C   0  0
   29.4070  -13.4150    0.0000 C   0  0
   29.4070  -14.2400    0.0000 O   0  0
   35.8370  -12.1780    0.0000 C   0  0
   36.5520  -11.7650    0.0000 C   0  0
   36.5520  -10.9400    0.0000 C   0  0
   37.2660  -10.5280    0.0000 C   0  0
   37.2660   -9.7030    0.0000 C   0  0
   37.9810   -9.2900    0.0000 C   0  0
   38.6950   -9.7030    0.0000 C   0  0
   38.6950  -10.5280    0.0000 C   0  0
   39.4100  -10.9400    0.0000 C   0  0
   39.4100  -11.7650    0.0000 C   0  0
   38.6950  -12.1780    0.0000 C   0  0
   38.6950  -13.0030    0.0000 C   0  0
   37.9810  -13.4150    0.0000 C   0  0
   37.2660  -13.0030    0.0000 C   0  0
   36.5520  -13.4150    0.0000 C   0  0
   35.8370  -13.0030    0.0000 C   0  0
   35.1230  -13.4150    0.0000 C   0  0
   34.4080  -13.0030    0.0000 C   0  0
   33.6940  -13.4150    0.0000 C   0  0
   32.9790  -13.0030    0.0000 C   0  0
   32.9790  -12.1780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08573

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15249

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   16.1680  -10.5620    0.0000 C   0  0
   15.4540  -10.9740    0.0000 C   0  0  1  0  0  0
   14.7390  -10.5620    0.0000 C   0  0
   16.8830  -10.9740    0.0000 O   0  0
   14.0250  -10.9740    0.0000 O   0  0
   15.4540  -11.7990    0.0000 O   0  0
   17.5970  -10.5620    0.0000 P   0  0
   18.0100  -11.2760    0.0000 O   0  0
   17.1850   -9.8470    0.0000 O   0  5
   18.3120  -10.1490    0.0000 O   0  0
   19.0260  -10.5620    0.0000 C   0  0
   19.7410  -10.1490    0.0000 C   0  0
   20.4550  -10.5620    0.0000 N   0  3
   20.8680   -9.8470    0.0000 C   0  0
   21.1700  -10.9740    0.0000 C   0  0
   20.0430  -11.2760    0.0000 C   0  0
    6.8800  -15.9240    0.0000 C   0  0
    6.1660  -15.5120    0.0000 C   0  0
    6.1660  -14.6860    0.0000 C   0  0
    5.4510  -14.2740    0.0000 C   0  0
    5.4510  -13.4490    0.0000 C   0  0
    4.7370  -13.0360    0.0000 C   0  0
    4.7370  -12.2120    0.0000 C   0  0
    4.0220  -11.7990    0.0000 C   0  0
    4.0220  -10.9740    0.0000 C   0  0
    4.7370  -10.5620    0.0000 C   0  0
    5.4510  -10.9740    0.0000 C   0  0
    6.1660  -10.5620    0.0000 C   0  0
    6.8800  -10.9740    0.0000 C   0  0
    7.5950  -10.5620    0.0000 C   0  0
    8.3090  -10.9740    0.0000 C   0  0
    9.0240  -10.5620    0.0000 C   0  0
    9.7380  -10.9740    0.0000 C   0  0
   10.4520  -10.5620    0.0000 C   0  0
   11.1670  -10.9740    0.0000 C   0  0
   11.8820  -10.5620    0.0000 C   0  0
   12.5960  -10.9740    0.0000 C   0  0
   13.3100  -10.5620    0.0000 C   0  0
   13.3100   -9.7360    0.0000 O   0  0
   14.7390  -15.5120    0.0000 C   0  0
   14.7390  -14.6860    0.0000 C   0  0
   15.4540  -14.2740    0.0000 C   0  0
   16.1680  -14.6860    0.0000 C   0  0
   16.8830  -14.2740    0.0000 C   0  0
   17.5970  -14.6860    0.0000 C   0  0
   17.5970  -15.5120    0.0000 C   0  0
   16.8830  -15.9240    0.0000 C   0  0
   16.8830  -16.7490    0.0000 C   0  0
   16.1680  -17.1620    0.0000 C   0  0
   15.4540  -16.7490    0.0000 C   0  0
   14.7390  -17.1620    0.0000 C   0  0
   14.0250  -16.7490    0.0000 C   0  0
   14.0250  -15.9240    0.0000 C   0  0
   13.3100  -15.5120    0.0000 C   0  0
   13.3100  -14.6860    0.0000 C   0  0
   14.0250  -14.2740    0.0000 C   0  0
   14.0250  -13.4490    0.0000 C   0  0
   14.7390  -13.0360    0.0000 C   0  0
   14.7390  -12.2120    0.0000 C   0  0
   14.0250  -11.7990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08574

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15250

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   31.6380  -11.1240    0.0000 C   0  0
   31.6380  -11.9500    0.0000 C   0  0  1  0  0  0
   30.9240  -12.3620    0.0000 C   0  0
   32.3530  -10.7120    0.0000 O   0  0
   30.2100  -11.9500    0.0000 O   0  0
   32.3530  -12.3620    0.0000 O   0  0
   32.3530   -9.8870    0.0000 P   0  0
   31.5280   -9.8870    0.0000 O   0  0
   33.1780   -9.8870    0.0000 O   0  5
   32.3530   -9.0620    0.0000 O   0  0
   33.0670   -8.6500    0.0000 C   0  0
   33.0670   -7.8240    0.0000 C   0  0
   33.7820   -7.4120    0.0000 N   0  3
   34.1940   -8.1260    0.0000 C   0  0
   33.3690   -6.6980    0.0000 C   0  0
   34.4960   -7.0000    0.0000 C   0  0
   26.6370  -13.1870    0.0000 C   0  0
   25.9230  -13.6000    0.0000 C   0  0
   25.2080  -13.1870    0.0000 C   0  0
   24.4940  -13.6000    0.0000 C   0  0
   23.7790  -13.1870    0.0000 C   0  0
   23.0650  -13.6000    0.0000 C   0  0
   22.3500  -13.1870    0.0000 C   0  0
   21.6360  -13.6000    0.0000 C   0  0
   20.9210  -13.1870    0.0000 C   0  0
   20.9210  -12.3620    0.0000 C   0  0
   21.6360  -11.9500    0.0000 C   0  0
   22.3500  -12.3620    0.0000 C   0  0
   23.0650  -11.9500    0.0000 C   0  0
   23.7790  -12.3620    0.0000 C   0  0
   24.4940  -11.9500    0.0000 C   0  0
   25.2080  -12.3620    0.0000 C   0  0
   25.9230  -11.9500    0.0000 C   0  0
   26.6370  -12.3620    0.0000 C   0  0
   27.3520  -11.9500    0.0000 C   0  0
   28.0660  -12.3620    0.0000 C   0  0
   28.7810  -11.9500    0.0000 C   0  0
   29.4950  -12.3620    0.0000 C   0  0
   29.4950  -13.1870    0.0000 O   0  0
   35.2110   -9.8870    0.0000 C   0  0
   35.9250   -9.4740    0.0000 C   0  0
   35.9250   -8.6500    0.0000 C   0  0
   36.6400   -8.2370    0.0000 C   0  0
   37.3540   -8.6500    0.0000 C   0  0
   38.0690   -8.2370    0.0000 C   0  0
   38.7830   -8.6500    0.0000 C   0  0
   38.7830   -9.4740    0.0000 C   0  0
   39.4980   -9.8870    0.0000 C   0  0
   39.4980  -10.7120    0.0000 C   0  0
   38.7830  -11.1240    0.0000 C   0  0
   38.7830  -11.9500    0.0000 C   0  0
   38.0690  -12.3620    0.0000 C   0  0
   37.3540  -11.9500    0.0000 C   0  0
   36.6400  -12.3620    0.0000 C   0  0
   35.9250  -11.9500    0.0000 C   0  0
   35.2110  -12.3620    0.0000 C   0  0
   34.4960  -11.9500    0.0000 C   0  0
   33.7820  -12.3620    0.0000 C   0  0
   33.0670  -11.9500    0.0000 C   0  0
   33.0670  -11.1240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08575

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15251

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   15.9530  -12.2250    0.0000 C   0  0
   15.2380  -12.6380    0.0000 C   0  0  1  0  0  0
   14.5240  -12.2250    0.0000 C   0  0
   16.6670  -12.6380    0.0000 O   0  0
   13.8090  -12.6380    0.0000 O   0  0
   15.2380  -13.4630    0.0000 O   0  0
   17.3820  -12.2250    0.0000 P   0  0
   17.7940  -12.9400    0.0000 O   0  0
   16.9690  -11.5110    0.0000 O   0  5
   18.0960  -11.8130    0.0000 O   0  0
   18.8110  -12.2250    0.0000 C   0  0
   19.5250  -11.8130    0.0000 C   0  0
   20.2400  -12.2250    0.0000 N   0  3
   20.6520  -11.5110    0.0000 C   0  0
   20.9540  -12.6380    0.0000 C   0  0
   19.8270  -12.9400    0.0000 C   0  0
    6.6650  -17.5880    0.0000 C   0  0
    5.9500  -17.1750    0.0000 C   0  0
    5.9500  -16.3500    0.0000 C   0  0
    5.2360  -15.9380    0.0000 C   0  0
    5.2360  -15.1130    0.0000 C   0  0
    4.5210  -14.7000    0.0000 C   0  0
    4.5210  -13.8750    0.0000 C   0  0
    3.8070  -13.4630    0.0000 C   0  0
    3.8070  -12.6380    0.0000 C   0  0
    4.5210  -12.2250    0.0000 C   0  0
    5.2360  -12.6380    0.0000 C   0  0
    5.9500  -12.2250    0.0000 C   0  0
    6.6650  -12.6380    0.0000 C   0  0
    7.3790  -12.2250    0.0000 C   0  0
    8.0940  -12.6380    0.0000 C   0  0
    8.8080  -12.2250    0.0000 C   0  0
    9.5220  -12.6380    0.0000 C   0  0
   10.2370  -12.2250    0.0000 C   0  0
   10.9510  -12.6380    0.0000 C   0  0
   11.6660  -12.2250    0.0000 C   0  0
   12.3800  -12.6380    0.0000 C   0  0
   13.0950  -12.2250    0.0000 C   0  0
   13.0950  -11.4000    0.0000 O   0  0
   15.2380  -15.9380    0.0000 C   0  0
   15.2380  -15.1130    0.0000 C   0  0
   15.9530  -14.7000    0.0000 C   0  0
   16.6670  -15.1130    0.0000 C   0  0
   16.6670  -15.9380    0.0000 C   0  0
   17.3820  -16.3500    0.0000 C   0  0
   17.3820  -17.1750    0.0000 C   0  0
   16.6670  -17.5880    0.0000 C   0  0
   16.6670  -18.4130    0.0000 C   0  0
   15.9530  -18.8250    0.0000 C   0  0
   15.2380  -18.4130    0.0000 C   0  0
   14.5240  -18.8250    0.0000 C   0  0
   13.8090  -18.4130    0.0000 C   0  0
   13.8090  -17.5880    0.0000 C   0  0
   13.0950  -17.1750    0.0000 C   0  0
   13.0950  -16.3500    0.0000 C   0  0
   13.8090  -15.9380    0.0000 C   0  0
   13.8090  -15.1130    0.0000 C   0  0
   14.5240  -14.7000    0.0000 C   0  0
   14.5240  -13.8750    0.0000 C   0  0
   13.8090  -13.4630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08576

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15252

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   32.4320  -13.3010    0.0000 C   0  0
   32.4320  -14.1260    0.0000 C   0  0  1  0  0  0
   31.7170  -14.5390    0.0000 C   0  0
   33.1460  -12.8890    0.0000 O   0  0
   31.0030  -14.1260    0.0000 O   0  0
   33.1460  -14.5390    0.0000 O   0  0
   33.1460  -12.0640    0.0000 P   0  0
   32.3210  -12.0640    0.0000 O   0  0
   33.9710  -12.0640    0.0000 O   0  5
   33.1460  -11.2390    0.0000 O   0  0
   33.8610  -10.8260    0.0000 C   0  0
   33.8610  -10.0010    0.0000 C   0  0
   34.5750   -9.5890    0.0000 N   0  3
   34.9880  -10.3030    0.0000 C   0  0
   34.1620   -8.8740    0.0000 C   0  0
   35.2900   -9.1760    0.0000 C   0  0
   27.4300  -15.3640    0.0000 C   0  0
   26.7160  -15.7760    0.0000 C   0  0
   26.0010  -15.3640    0.0000 C   0  0
   25.2870  -15.7760    0.0000 C   0  0
   24.5720  -15.3640    0.0000 C   0  0
   23.8580  -15.7760    0.0000 C   0  0
   23.1440  -15.3640    0.0000 C   0  0
   22.4290  -15.7760    0.0000 C   0  0
   21.7150  -15.3640    0.0000 C   0  0
   21.7150  -14.5390    0.0000 C   0  0
   22.4290  -14.1260    0.0000 C   0  0
   23.1440  -14.5390    0.0000 C   0  0
   23.8580  -14.1260    0.0000 C   0  0
   24.5720  -14.5390    0.0000 C   0  0
   25.2870  -14.1260    0.0000 C   0  0
   26.0010  -14.5390    0.0000 C   0  0
   26.7160  -14.1260    0.0000 C   0  0
   27.4300  -14.5390    0.0000 C   0  0
   28.1450  -14.1260    0.0000 C   0  0
   28.8590  -14.5390    0.0000 C   0  0
   29.5740  -14.1260    0.0000 C   0  0
   30.2880  -14.5390    0.0000 C   0  0
   30.2880  -15.3640    0.0000 O   0  0
   48.8640  -14.5390    0.0000 C   0  0
   48.1500  -14.1260    0.0000 C   0  0
   47.4360  -14.5390    0.0000 C   0  0
   46.7210  -14.1260    0.0000 C   0  0
   46.0070  -14.5390    0.0000 C   0  0
   45.2920  -14.1260    0.0000 C   0  0
   44.5780  -14.5390    0.0000 C   0  0
   43.8630  -14.1260    0.0000 C   0  0
   43.1490  -14.5390    0.0000 C   0  0
   42.4340  -14.1260    0.0000 C   0  0
   41.7200  -14.5390    0.0000 C   0  0
   41.0050  -14.1260    0.0000 C   0  0
   40.2910  -14.5390    0.0000 C   0  0
   39.5760  -14.1260    0.0000 C   0  0
   38.8620  -14.5390    0.0000 C   0  0
   38.1470  -14.1260    0.0000 C   0  0
   37.4330  -14.5390    0.0000 C   0  0
   36.7180  -14.1260    0.0000 C   0  0
   36.0040  -14.5390    0.0000 C   0  0
   35.2900  -14.1260    0.0000 C   0  0
   34.5750  -14.5390    0.0000 C   0  0
   33.8610  -14.1260    0.0000 C   0  0
   33.8610  -13.3010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:0)

> <Source_Id>
HMDB08577

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15253

> <Molecular_Formula>
C52H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   30.0380   -6.4720    0.0000 C   0  0
   30.0380   -5.6460    0.0000 C   0  0  1  0  0  0
   29.3230   -5.2340    0.0000 C   0  0
   29.3230   -6.8840    0.0000 O   0  0
   28.6090   -5.6460    0.0000 O   0  0
   30.7520   -5.2340    0.0000 O   0  0
   29.3230   -7.7090    0.0000 P   0  0
   30.1480   -7.7090    0.0000 O   0  0
   28.4980   -7.7090    0.0000 O   0  5
   29.3230   -8.5340    0.0000 O   0  0
   28.6090   -8.9460    0.0000 C   0  0
   28.6090   -9.7720    0.0000 C   0  0
   27.8940  -10.1840    0.0000 N   0  3
   27.4820   -9.4700    0.0000 C   0  0
   28.3070  -10.8980    0.0000 C   0  0
   27.1800  -10.5960    0.0000 C   0  0
   21.4640  -10.5960    0.0000 C   0  0
   20.7500  -10.1840    0.0000 C   0  0
   20.7500   -9.3590    0.0000 C   0  0
   20.0350   -8.9460    0.0000 C   0  0
   20.0350   -8.1210    0.0000 C   0  0
   19.3210   -7.7090    0.0000 C   0  0
   19.3210   -6.8840    0.0000 C   0  0
   18.6060   -6.4720    0.0000 C   0  0
   18.6060   -5.6460    0.0000 C   0  0
   19.3210   -5.2340    0.0000 C   0  0
   20.0350   -5.6460    0.0000 C   0  0
   20.7500   -5.2340    0.0000 C   0  0
   21.4640   -5.6460    0.0000 C   0  0
   22.1790   -5.2340    0.0000 C   0  0
   22.8930   -5.6460    0.0000 C   0  0
   23.6080   -5.2340    0.0000 C   0  0
   24.3220   -5.6460    0.0000 C   0  0
   25.0360   -5.2340    0.0000 C   0  0
   25.7510   -5.6460    0.0000 C   0  0
   26.4660   -5.2340    0.0000 C   0  0
   27.1800   -5.6460    0.0000 C   0  0
   27.8940   -5.2340    0.0000 C   0  0
   27.8940   -4.4090    0.0000 O   0  0
   37.8970   -0.2840    0.0000 C   0  0
   38.6120   -0.6960    0.0000 C   0  0
   38.6120   -1.5220    0.0000 C   0  0
   39.3260   -1.9340    0.0000 C   0  0
   39.3260   -2.7590    0.0000 C   0  0
   40.0400   -3.1720    0.0000 C   0  0
   40.0400   -3.9960    0.0000 C   0  0
   40.7550   -4.4090    0.0000 C   0  0
   40.7550   -5.2340    0.0000 C   0  0
   40.0400   -5.6460    0.0000 C   0  0
   39.3260   -5.2340    0.0000 C   0  0
   38.6120   -5.6460    0.0000 C   0  0
   37.8970   -5.2340    0.0000 C   0  0
   37.1820   -5.6460    0.0000 C   0  0
   36.4680   -5.2340    0.0000 C   0  0
   35.7540   -5.6460    0.0000 C   0  0
   35.0390   -5.2340    0.0000 C   0  0
   34.3250   -5.6460    0.0000 C   0  0
   33.6100   -5.2340    0.0000 C   0  0
   32.8960   -5.6460    0.0000 C   0  0
   32.1810   -5.2340    0.0000 C   0  0
   31.4670   -5.6460    0.0000 C   0  0
   31.4670   -6.4720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:1(13Z))
LMGP01011110

> <Source_Id>
HMDB08578
LMGP01011110

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15254

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   30.1470   -7.6260    0.0000 C   0  0
   30.1470   -6.8010    0.0000 C   0  0  1  0  0  0
   29.4320   -6.3890    0.0000 C   0  0
   29.4320   -8.0390    0.0000 O   0  0
   28.7180   -6.8010    0.0000 O   0  0
   30.8610   -6.3890    0.0000 O   0  0
   29.4320   -8.8640    0.0000 P   0  0
   30.2570   -8.8640    0.0000 O   0  0
   28.6070   -8.8640    0.0000 O   0  5
   29.4320   -9.6890    0.0000 O   0  0
   28.7180  -10.1010    0.0000 C   0  0
   28.7180  -10.9260    0.0000 C   0  0
   28.0030  -11.3390    0.0000 N   0  3
   27.5910  -10.6240    0.0000 C   0  0
   28.4160  -12.0530    0.0000 C   0  0
   27.2890  -11.7510    0.0000 C   0  0
   21.5730  -11.7510    0.0000 C   0  0
   20.8590  -11.3390    0.0000 C   0  0
   20.8590  -10.5140    0.0000 C   0  0
   20.1440  -10.1010    0.0000 C   0  0
   20.1440   -9.2760    0.0000 C   0  0
   19.4300   -8.8640    0.0000 C   0  0
   19.4300   -8.0390    0.0000 C   0  0
   18.7150   -7.6260    0.0000 C   0  0
   18.7150   -6.8010    0.0000 C   0  0
   19.4300   -6.3890    0.0000 C   0  0
   20.1440   -6.8010    0.0000 C   0  0
   20.8590   -6.3890    0.0000 C   0  0
   21.5730   -6.8010    0.0000 C   0  0
   22.2880   -6.3890    0.0000 C   0  0
   23.0020   -6.8010    0.0000 C   0  0
   23.7160   -6.3890    0.0000 C   0  0
   24.4310   -6.8010    0.0000 C   0  0
   25.1460   -6.3890    0.0000 C   0  0
   25.8600   -6.8010    0.0000 C   0  0
   26.5740   -6.3890    0.0000 C   0  0
   27.2890   -6.8010    0.0000 C   0  0
   28.0030   -6.3890    0.0000 C   0  0
   28.0030   -5.5640    0.0000 O   0  0
   38.0060   -3.9140    0.0000 C   0  0
   38.7200   -4.3260    0.0000 C   0  0
   39.4350   -3.9140    0.0000 C   0  0
   40.1490   -4.3260    0.0000 C   0  0
   40.8640   -3.9140    0.0000 C   0  0
   41.5780   -4.3260    0.0000 C   0  0
   41.5780   -5.1510    0.0000 C   0  0
   40.8640   -5.5640    0.0000 C   0  0
   40.8640   -6.3890    0.0000 C   0  0
   40.1490   -6.8010    0.0000 C   0  0
   39.4350   -6.3890    0.0000 C   0  0
   38.7200   -6.8010    0.0000 C   0  0
   38.0060   -6.3890    0.0000 C   0  0
   37.2920   -6.8010    0.0000 C   0  0
   36.5770   -6.3890    0.0000 C   0  0
   35.8620   -6.8010    0.0000 C   0  0
   35.1480   -6.3890    0.0000 C   0  0
   34.4340   -6.8010    0.0000 C   0  0
   33.7190   -6.3890    0.0000 C   0  0
   33.0050   -6.8010    0.0000 C   0  0
   32.2900   -6.3890    0.0000 C   0  0
   31.5760   -6.8010    0.0000 C   0  0
   31.5760   -7.6260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08579

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15255

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   29.2040   -7.2510    0.0000 C   0  0
   29.2040   -6.4260    0.0000 C   0  0  1  0  0  0
   28.4890   -6.0140    0.0000 C   0  0
   28.4890   -7.6640    0.0000 O   0  0
   27.7740   -6.4260    0.0000 O   0  0
   29.9180   -6.0140    0.0000 O   0  0
   28.4890   -8.4890    0.0000 P   0  0
   29.3140   -8.4890    0.0000 O   0  0
   27.6640   -8.4890    0.0000 O   0  5
   28.4890   -9.3140    0.0000 O   0  0
   27.7740   -9.7260    0.0000 C   0  0
   27.7740  -10.5510    0.0000 C   0  0
   27.0600  -10.9640    0.0000 N   0  3
   26.6480  -10.2490    0.0000 C   0  0
   27.4720  -11.6780    0.0000 C   0  0
   26.3460  -11.3760    0.0000 C   0  0
   20.6300  -11.3760    0.0000 C   0  0
   19.9150  -10.9640    0.0000 C   0  0
   19.9150  -10.1390    0.0000 C   0  0
   19.2010   -9.7260    0.0000 C   0  0
   19.2010   -8.9010    0.0000 C   0  0
   18.4860   -8.4890    0.0000 C   0  0
   18.4860   -7.6640    0.0000 C   0  0
   17.7720   -7.2510    0.0000 C   0  0
   17.7720   -6.4260    0.0000 C   0  0
   18.4860   -6.0140    0.0000 C   0  0
   19.2010   -6.4260    0.0000 C   0  0
   19.9150   -6.0140    0.0000 C   0  0
   20.6300   -6.4260    0.0000 C   0  0
   21.3440   -6.0140    0.0000 C   0  0
   22.0590   -6.4260    0.0000 C   0  0
   22.7730   -6.0140    0.0000 C   0  0
   23.4880   -6.4260    0.0000 C   0  0
   24.2020   -6.0140    0.0000 C   0  0
   24.9170   -6.4260    0.0000 C   0  0
   25.6310   -6.0140    0.0000 C   0  0
   26.3460   -6.4260    0.0000 C   0  0
   27.0600   -6.0140    0.0000 C   0  0
   27.0600   -5.1890    0.0000 O   0  0
   34.9190   -4.7760    0.0000 C   0  0
   34.2050   -5.1890    0.0000 C   0  0
   33.4900   -4.7760    0.0000 C   0  0
   33.4900   -3.9510    0.0000 C   0  0
   32.7760   -3.5390    0.0000 C   0  0
   32.7760   -2.7140    0.0000 C   0  0
   33.4900   -2.3010    0.0000 C   0  0
   34.2050   -2.7140    0.0000 C   0  0
   34.9190   -2.3010    0.0000 C   0  0
   35.6340   -2.7140    0.0000 C   0  0
   35.6340   -3.5390    0.0000 C   0  0
   36.3480   -3.9510    0.0000 C   0  0
   36.3480   -4.7760    0.0000 C   0  0
   35.6340   -5.1890    0.0000 C   0  0
   35.6340   -6.0140    0.0000 C   0  0
   34.9190   -6.4260    0.0000 C   0  0
   34.2050   -6.0140    0.0000 C   0  0
   33.4900   -6.4260    0.0000 C   0  0
   32.7760   -6.0140    0.0000 C   0  0
   32.0610   -6.4260    0.0000 C   0  0
   31.3470   -6.0140    0.0000 C   0  0
   30.6320   -6.4260    0.0000 C   0  0
   30.6320   -7.2510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08580

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15256

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   15.8140  -11.8500    0.0000 C   0  0
   15.1000  -12.2630    0.0000 C   0  0  1  0  0  0
   14.3850  -11.8500    0.0000 C   0  0
   16.5290  -12.2630    0.0000 O   0  0
   13.6710  -12.2630    0.0000 O   0  0
   15.1000  -13.0880    0.0000 O   0  0
   17.2430  -11.8500    0.0000 P   0  0
   17.6560  -12.5650    0.0000 O   0  0
   16.8310  -11.1360    0.0000 O   0  5
   17.9580  -11.4380    0.0000 O   0  0
   18.6720  -11.8500    0.0000 C   0  0
   19.3870  -11.4380    0.0000 C   0  0
   20.1010  -11.8500    0.0000 N   0  3
   20.5140  -11.1360    0.0000 C   0  0
   20.8160  -12.2630    0.0000 C   0  0
   19.6890  -12.5650    0.0000 C   0  0
   -1.3330  -13.5000    0.0000 C   0  0
   -0.6190  -13.0880    0.0000 C   0  0
    0.0960  -13.5000    0.0000 C   0  0
    0.8100  -13.0880    0.0000 C   0  0
    1.5250  -13.5000    0.0000 C   0  0
    2.2390  -13.0880    0.0000 C   0  0
    2.9540  -13.5000    0.0000 C   0  0
    3.6680  -13.0880    0.0000 C   0  0
    3.6680  -12.2630    0.0000 C   0  0
    4.3830  -11.8500    0.0000 C   0  0
    5.0970  -12.2630    0.0000 C   0  0
    5.8120  -11.8500    0.0000 C   0  0
    6.5260  -12.2630    0.0000 C   0  0
    7.2410  -11.8500    0.0000 C   0  0
    7.9550  -12.2630    0.0000 C   0  0
    8.6700  -11.8500    0.0000 C   0  0
    9.3840  -12.2630    0.0000 C   0  0
   10.0980  -11.8500    0.0000 C   0  0
   10.8130  -12.2630    0.0000 C   0  0
   11.5270  -11.8500    0.0000 C   0  0
   12.2420  -12.2630    0.0000 C   0  0
   12.9560  -11.8500    0.0000 C   0  0
   12.9560  -11.0250    0.0000 O   0  0
   15.1000  -20.5130    0.0000 C   0  0
   15.1000  -19.6880    0.0000 C   0  0
   14.3850  -19.2750    0.0000 C   0  0
   14.3850  -18.4500    0.0000 C   0  0
   13.6710  -18.0380    0.0000 C   0  0
   13.6710  -17.2130    0.0000 C   0  0
   14.3850  -16.8000    0.0000 C   0  0
   15.1000  -17.2130    0.0000 C   0  0
   15.8140  -16.8000    0.0000 C   0  0
   16.5290  -17.2130    0.0000 C   0  0
   16.5290  -18.0380    0.0000 C   0  0
   17.2430  -18.4500    0.0000 C   0  0
   17.9580  -18.0380    0.0000 C   0  0
   17.9580  -17.2130    0.0000 C   0  0
   18.6720  -16.8000    0.0000 C   0  0
   18.6720  -15.9750    0.0000 C   0  0
   17.9580  -15.5630    0.0000 C   0  0
   17.2430  -15.9750    0.0000 C   0  0
   16.5290  -15.5630    0.0000 C   0  0
   16.5290  -14.7380    0.0000 C   0  0
   15.8140  -14.3250    0.0000 C   0  0
   15.8140  -13.5000    0.0000 C   0  0
   16.5290  -13.0880    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08581

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15257

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   29.0670   -6.7120    0.0000 C   0  0
   29.0670   -5.8880    0.0000 C   0  0  1  0  0  0
   28.3530   -5.4750    0.0000 C   0  0
   28.3530   -7.1250    0.0000 O   0  0
   27.6380   -5.8880    0.0000 O   0  0
   29.7820   -5.4750    0.0000 O   0  0
   28.3530   -7.9500    0.0000 P   0  0
   29.1780   -7.9500    0.0000 O   0  0
   27.5280   -7.9500    0.0000 O   0  5
   28.3530   -8.7750    0.0000 O   0  0
   27.6380   -9.1880    0.0000 C   0  0
   27.6380  -10.0120    0.0000 C   0  0
   26.9240  -10.4250    0.0000 N   0  3
   26.5110   -9.7100    0.0000 C   0  0
   27.3360  -11.1390    0.0000 C   0  0
   26.2100  -10.8380    0.0000 C   0  0
   20.4940  -10.8380    0.0000 C   0  0
   19.7790  -10.4250    0.0000 C   0  0
   19.7790   -9.6000    0.0000 C   0  0
   19.0650   -9.1880    0.0000 C   0  0
   19.0650   -8.3620    0.0000 C   0  0
   18.3500   -7.9500    0.0000 C   0  0
   18.3500   -7.1250    0.0000 C   0  0
   17.6360   -6.7120    0.0000 C   0  0
   17.6360   -5.8880    0.0000 C   0  0
   18.3500   -5.4750    0.0000 C   0  0
   19.0650   -5.8880    0.0000 C   0  0
   19.7790   -5.4750    0.0000 C   0  0
   20.4940   -5.8880    0.0000 C   0  0
   21.2080   -5.4750    0.0000 C   0  0
   21.9230   -5.8880    0.0000 C   0  0
   22.6370   -5.4750    0.0000 C   0  0
   23.3520   -5.8880    0.0000 C   0  0
   24.0660   -5.4750    0.0000 C   0  0
   24.7800   -5.8880    0.0000 C   0  0
   25.4950   -5.4750    0.0000 C   0  0
   26.2100   -5.8880    0.0000 C   0  0
   26.9240   -5.4750    0.0000 C   0  0
   26.9240   -4.6500    0.0000 O   0  0
   33.3540   -4.2380    0.0000 C   0  0
   32.6400   -4.6500    0.0000 C   0  0
   31.9250   -4.2380    0.0000 C   0  0
   31.9250   -3.4120    0.0000 C   0  0
   32.6400   -3.0000    0.0000 C   0  0
   32.6400   -2.1750    0.0000 C   0  0
   33.3540   -1.7620    0.0000 C   0  0
   34.0690   -2.1750    0.0000 C   0  0
   34.7830   -1.7620    0.0000 C   0  0
   35.4980   -2.1750    0.0000 C   0  0
   35.4980   -3.0000    0.0000 C   0  0
   36.2120   -3.4120    0.0000 C   0  0
   36.2120   -4.2380    0.0000 C   0  0
   35.4980   -4.6500    0.0000 C   0  0
   35.4980   -5.4750    0.0000 C   0  0
   34.7830   -5.8880    0.0000 C   0  0
   34.0690   -5.4750    0.0000 C   0  0
   33.3540   -5.8880    0.0000 C   0  0
   32.6400   -5.4750    0.0000 C   0  0
   31.9250   -5.8880    0.0000 C   0  0
   31.2110   -5.4750    0.0000 C   0  0
   30.4960   -5.8880    0.0000 C   0  0
   30.4960   -6.7120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08582

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15258

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   15.6470  -11.8940    0.0000 C   0  0
   14.9320  -12.3070    0.0000 C   0  0  1  0  0  0
   14.2180  -11.8940    0.0000 C   0  0
   16.3610  -12.3070    0.0000 O   0  0
   13.5030  -12.3070    0.0000 O   0  0
   14.9320  -13.1320    0.0000 O   0  0
   17.0760  -11.8940    0.0000 P   0  0
   17.4880  -12.6090    0.0000 O   0  0
   16.6630  -11.1800    0.0000 O   0  5
   17.7900  -11.4820    0.0000 O   0  0
   18.5050  -11.8940    0.0000 C   0  0
   19.2190  -11.4820    0.0000 C   0  0
   19.9340  -11.8940    0.0000 N   0  3
   20.3460  -11.1800    0.0000 C   0  0
   20.6480  -12.3070    0.0000 C   0  0
   19.5210  -12.6090    0.0000 C   0  0
   -1.5000  -13.5440    0.0000 C   0  0
   -0.7860  -13.1320    0.0000 C   0  0
   -0.0720  -13.5440    0.0000 C   0  0
    0.6430  -13.1320    0.0000 C   0  0
    1.3570  -13.5440    0.0000 C   0  0
    2.0720  -13.1320    0.0000 C   0  0
    2.7860  -13.5440    0.0000 C   0  0
    3.5010  -13.1320    0.0000 C   0  0
    3.5010  -12.3070    0.0000 C   0  0
    4.2150  -11.8940    0.0000 C   0  0
    4.9300  -12.3070    0.0000 C   0  0
    5.6440  -11.8940    0.0000 C   0  0
    6.3590  -12.3070    0.0000 C   0  0
    7.0730  -11.8940    0.0000 C   0  0
    7.7880  -12.3070    0.0000 C   0  0
    8.5020  -11.8940    0.0000 C   0  0
    9.2160  -12.3070    0.0000 C   0  0
    9.9310  -11.8940    0.0000 C   0  0
   10.6460  -12.3070    0.0000 C   0  0
   11.3600  -11.8940    0.0000 C   0  0
   12.0740  -12.3070    0.0000 C   0  0
   12.7890  -11.8940    0.0000 C   0  0
   12.7890  -11.0690    0.0000 O   0  0
   13.5030  -20.5570    0.0000 C   0  0
   13.5030  -19.7320    0.0000 C   0  0
   12.7890  -19.3190    0.0000 C   0  0
   12.7890  -18.4940    0.0000 C   0  0
   13.5030  -18.0820    0.0000 C   0  0
   13.5030  -17.2570    0.0000 C   0  0
   14.2180  -16.8440    0.0000 C   0  0
   14.9320  -17.2570    0.0000 C   0  0
   15.6470  -16.8440    0.0000 C   0  0
   16.3610  -17.2570    0.0000 C   0  0
   16.3610  -18.0820    0.0000 C   0  0
   17.0760  -18.4940    0.0000 C   0  0
   17.7900  -18.0820    0.0000 C   0  0
   17.7900  -17.2570    0.0000 C   0  0
   18.5050  -16.8440    0.0000 C   0  0
   18.5050  -16.0190    0.0000 C   0  0
   17.7900  -15.6070    0.0000 C   0  0
   17.0760  -16.0190    0.0000 C   0  0
   16.3610  -15.6070    0.0000 C   0  0
   16.3610  -14.7820    0.0000 C   0  0
   15.6470  -14.3690    0.0000 C   0  0
   15.6470  -13.5440    0.0000 C   0  0
   16.3610  -13.1320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08583

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15259

> <Molecular_Formula>
C52H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.640406

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   32.3690  -12.1830    0.0000 C   0  0
   32.3690  -13.0080    0.0000 C   0  0  1  0  0  0
   31.6540  -13.4200    0.0000 C   0  0
   33.0830  -11.7700    0.0000 O   0  0
   30.9400  -13.0080    0.0000 O   0  0
   33.0830  -13.4200    0.0000 O   0  0
   33.0830  -10.9450    0.0000 P   0  0
   32.2580  -10.9450    0.0000 O   0  0
   33.9080  -10.9450    0.0000 O   0  5
   33.0830  -10.1200    0.0000 O   0  0
   33.7980   -9.7080    0.0000 C   0  0
   33.7980   -8.8830    0.0000 C   0  0
   34.5120   -8.4700    0.0000 N   0  3
   34.9250   -9.1850    0.0000 C   0  0
   34.1000   -7.7560    0.0000 C   0  0
   35.2270   -8.0580    0.0000 C   0  0
   27.3680  -14.2450    0.0000 C   0  0
   26.6530  -14.6580    0.0000 C   0  0
   25.9390  -14.2450    0.0000 C   0  0
   25.2240  -14.6580    0.0000 C   0  0
   24.5100  -14.2450    0.0000 C   0  0
   23.7950  -14.6580    0.0000 C   0  0
   23.0810  -14.2450    0.0000 C   0  0
   22.3660  -14.6580    0.0000 C   0  0
   21.6520  -14.2450    0.0000 C   0  0
   21.6520  -13.4200    0.0000 C   0  0
   22.3660  -13.0080    0.0000 C   0  0
   23.0810  -13.4200    0.0000 C   0  0
   23.7950  -13.0080    0.0000 C   0  0
   24.5100  -13.4200    0.0000 C   0  0
   25.2240  -13.0080    0.0000 C   0  0
   25.9390  -13.4200    0.0000 C   0  0
   26.6530  -13.0080    0.0000 C   0  0
   27.3680  -13.4200    0.0000 C   0  0
   28.0820  -13.0080    0.0000 C   0  0
   28.7960  -13.4200    0.0000 C   0  0
   29.5110  -13.0080    0.0000 C   0  0
   30.2260  -13.4200    0.0000 C   0  0
   30.2260  -14.2450    0.0000 O   0  0
   50.2310  -13.4200    0.0000 C   0  0
   49.5160  -13.0080    0.0000 C   0  0
   48.8020  -13.4200    0.0000 C   0  0
   48.0870  -13.0080    0.0000 C   0  0
   47.3730  -13.4200    0.0000 C   0  0
   46.6580  -13.0080    0.0000 C   0  0
   45.9440  -13.4200    0.0000 C   0  0
   45.2290  -13.0080    0.0000 C   0  0
   44.5150  -13.4200    0.0000 C   0  0
   43.8000  -13.0080    0.0000 C   0  0
   43.0860  -13.4200    0.0000 C   0  0
   42.3720  -13.0080    0.0000 C   0  0
   41.6570  -13.4200    0.0000 C   0  0
   40.9420  -13.0080    0.0000 C   0  0
   40.2280  -13.4200    0.0000 C   0  0
   39.5140  -13.0080    0.0000 C   0  0
   38.7990  -13.4200    0.0000 C   0  0
   38.0850  -13.0080    0.0000 C   0  0
   37.3700  -13.4200    0.0000 C   0  0
   36.6560  -13.0080    0.0000 C   0  0
   35.9410  -13.4200    0.0000 C   0  0
   35.2270  -13.0080    0.0000 C   0  0
   34.5120  -13.4200    0.0000 C   0  0
   33.7980  -13.0080    0.0000 C   0  0
   33.7980  -12.1830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/24:0)

> <Source_Id>
HMDB08584

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15260

> <Molecular_Formula>
C54H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
927.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   30.1100   -7.0840    0.0000 C   0  0
   30.1100   -6.2590    0.0000 C   0  0  1  0  0  0
   29.3960   -5.8470    0.0000 C   0  0
   29.3960   -7.4970    0.0000 O   0  0
   28.6810   -6.2590    0.0000 O   0  0
   30.8240   -5.8470    0.0000 O   0  0
   29.3960   -8.3220    0.0000 P   0  0
   30.2200   -8.3220    0.0000 O   0  0
   28.5700   -8.3220    0.0000 O   0  5
   29.3960   -9.1470    0.0000 O   0  0
   28.6810   -9.5590    0.0000 C   0  0
   28.6810  -10.3840    0.0000 C   0  0
   27.9670  -10.7970    0.0000 N   0  3
   27.5540  -10.0820    0.0000 C   0  0
   28.3790  -11.5110    0.0000 C   0  0
   27.2520  -11.2090    0.0000 C   0  0
   21.5360  -11.2090    0.0000 C   0  0
   20.8220  -10.7970    0.0000 C   0  0
   20.8220   -9.9720    0.0000 C   0  0
   20.1070   -9.5590    0.0000 C   0  0
   20.1070   -8.7340    0.0000 C   0  0
   19.3930   -8.3220    0.0000 C   0  0
   19.3930   -7.4970    0.0000 C   0  0
   18.6780   -7.0840    0.0000 C   0  0
   18.6780   -6.2590    0.0000 C   0  0
   19.3930   -5.8470    0.0000 C   0  0
   20.1070   -6.2590    0.0000 C   0  0
   20.8220   -5.8470    0.0000 C   0  0
   21.5360   -6.2590    0.0000 C   0  0
   22.2510   -5.8470    0.0000 C   0  0
   22.9650   -6.2590    0.0000 C   0  0
   23.6800   -5.8470    0.0000 C   0  0
   24.3940   -6.2590    0.0000 C   0  0
   25.1090   -5.8470    0.0000 C   0  0
   25.8230   -6.2590    0.0000 C   0  0
   26.5380   -5.8470    0.0000 C   0  0
   27.2520   -6.2590    0.0000 C   0  0
   27.9670   -5.8470    0.0000 C   0  0
   27.9670   -5.0220    0.0000 O   0  0
   39.3980   -0.8970    0.0000 C   0  0
   40.1130   -1.3090    0.0000 C   0  0
   40.1130   -2.1340    0.0000 C   0  0
   40.8270   -2.5470    0.0000 C   0  0
   40.8270   -3.3720    0.0000 C   0  0
   41.5420   -3.7840    0.0000 C   0  0
   41.5420   -4.6090    0.0000 C   0  0
   42.2560   -5.0220    0.0000 C   0  0
   42.2560   -5.8470    0.0000 C   0  0
   41.5420   -6.2590    0.0000 C   0  0
   40.8270   -5.8470    0.0000 C   0  0
   40.1130   -6.2590    0.0000 C   0  0
   39.3980   -5.8470    0.0000 C   0  0
   38.6840   -6.2590    0.0000 C   0  0
   37.9690   -5.8470    0.0000 C   0  0
   37.2550   -6.2590    0.0000 C   0  0
   36.5400   -5.8470    0.0000 C   0  0
   35.8260   -6.2590    0.0000 C   0  0
   35.1110   -5.8470    0.0000 C   0  0
   34.3970   -6.2590    0.0000 C   0  0
   33.6820   -5.8470    0.0000 C   0  0
   32.9680   -6.2590    0.0000 C   0  0
   32.2530   -5.8470    0.0000 C   0  0
   31.5390   -6.2590    0.0000 C   0  0
   31.5390   -7.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/24:1(15Z))

> <Source_Id>
HMDB08585

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15261

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.8520  -11.2780    0.0000 C   0  0
   15.1370  -11.6900    0.0000 C   0  0
   14.4230  -11.2780    0.0000 C   0  0
   16.5660  -11.6900    0.0000 O   0  0
   13.7080  -11.6900    0.0000 O   0  0
   15.1370  -12.5150    0.0000 O   0  0
   17.2810  -11.2780    0.0000 P   0  0
   17.6930  -11.9920    0.0000 O   0  0
   16.8680  -10.5630    0.0000 O   0  5
   17.9950  -10.8650    0.0000 O   0  0
   18.7100  -11.2780    0.0000 C   0  0
   19.4240  -10.8650    0.0000 C   0  0
   20.1390  -11.2780    0.0000 N   0  3
   20.5510  -10.5630    0.0000 C   0  0
   20.8530  -11.6900    0.0000 C   0  0
   19.7260  -11.9920    0.0000 C   0  0
    6.5640  -16.6400    0.0000 C   0  0
    5.8490  -16.2280    0.0000 C   0  0
    5.8490  -15.4030    0.0000 C   0  0
    5.1350  -14.9900    0.0000 C   0  0
    5.1350  -14.1650    0.0000 C   0  0
    4.4200  -13.7530    0.0000 C   0  0
    4.4200  -12.9280    0.0000 C   0  0
    3.7060  -12.5150    0.0000 C   0  0
    3.7060  -11.6900    0.0000 C   0  0
    4.4200  -11.2780    0.0000 C   0  0
    5.1350  -11.6900    0.0000 C   0  0
    5.8490  -11.2780    0.0000 C   0  0
    6.5640  -11.6900    0.0000 C   0  0
    7.2780  -11.2780    0.0000 C   0  0
    7.9930  -11.6900    0.0000 C   0  0
    8.7070  -11.2780    0.0000 C   0  0
    9.4220  -11.6900    0.0000 C   0  0
   10.1360  -11.2780    0.0000 C   0  0
   10.8510  -11.6900    0.0000 C   0  0
   11.5650  -11.2780    0.0000 C   0  0
   12.2800  -11.6900    0.0000 C   0  0
   12.9940  -11.2780    0.0000 C   0  0
   12.9940  -10.4530    0.0000 O   0  0
   14.4230  -12.9280    0.0000 C   0  0
   14.4230  -13.7530    0.0000 C   0  0
   15.1370  -14.1650    0.0000 C   0  0
   15.1370  -14.9900    0.0000 C   0  0
   15.8520  -15.4030    0.0000 C   0  0
   15.8520  -16.2280    0.0000 C   0  0
   16.5660  -16.6400    0.0000 C   0  0
   16.5660  -17.4650    0.0000 C   0  0
   17.2810  -17.8780    0.0000 C   0  0
   17.2810  -18.7030    0.0000 C   0  0
   17.9950  -19.1150    0.0000 C   0  0
   17.9950  -19.9400    0.0000 C   0  0
   18.7100  -20.3530    0.0000 C   0  0
   18.7100  -21.1780    0.0000 C   0  0
   19.4240  -21.5900    0.0000 C   0  0
   19.4240  -22.4150    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/dm16:0)

> <Source_Id>
HMDB08586

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15262

> <Molecular_Formula>
C46H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.645491

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.4220  -11.4670    0.0000 C   0  0
   14.7080  -11.8790    0.0000 C   0  0
   13.9930  -11.4670    0.0000 C   0  0
   16.1370  -11.8790    0.0000 O   0  0
   13.2790  -11.8790    0.0000 O   0  0
   14.7080  -12.7040    0.0000 O   0  0
   16.8510  -11.4670    0.0000 P   0  0
   17.2640  -12.1810    0.0000 O   0  0
   16.4380  -10.7520    0.0000 O   0  5
   17.5650  -11.0540    0.0000 O   0  0
   18.2800  -11.4670    0.0000 C   0  0
   18.9940  -11.0540    0.0000 C   0  0
   19.7090  -11.4670    0.0000 N   0  3
   20.1210  -10.7520    0.0000 C   0  0
   20.4230  -11.8790    0.0000 C   0  0
   19.2960  -12.1810    0.0000 C   0  0
    6.1340  -16.8290    0.0000 C   0  0
    5.4190  -16.4170    0.0000 C   0  0
    5.4190  -15.5920    0.0000 C   0  0
    4.7050  -15.1790    0.0000 C   0  0
    4.7050  -14.3540    0.0000 C   0  0
    3.9900  -13.9420    0.0000 C   0  0
    3.9900  -13.1170    0.0000 C   0  0
    3.2760  -12.7040    0.0000 C   0  0
    3.2760  -11.8790    0.0000 C   0  0
    3.9900  -11.4670    0.0000 C   0  0
    4.7050  -11.8790    0.0000 C   0  0
    5.4190  -11.4670    0.0000 C   0  0
    6.1340  -11.8790    0.0000 C   0  0
    6.8480  -11.4670    0.0000 C   0  0
    7.5630  -11.8790    0.0000 C   0  0
    8.2770  -11.4670    0.0000 C   0  0
    8.9920  -11.8790    0.0000 C   0  0
    9.7060  -11.4670    0.0000 C   0  0
   10.4210  -11.8790    0.0000 C   0  0
   11.1350  -11.4670    0.0000 C   0  0
   11.8500  -11.8790    0.0000 C   0  0
   12.5640  -11.4670    0.0000 C   0  0
   12.5640  -10.6420    0.0000 O   0  0
   13.9930  -13.1170    0.0000 C   0  0
   13.9930  -13.9420    0.0000 C   0  0
   14.7080  -14.3540    0.0000 C   0  0
   14.7080  -15.1790    0.0000 C   0  0
   15.4220  -15.5920    0.0000 C   0  0
   15.4220  -16.4170    0.0000 C   0  0
   16.1370  -16.8290    0.0000 C   0  0
   16.1370  -17.6540    0.0000 C   0  0
   16.8510  -18.0670    0.0000 C   0  0
   16.8510  -18.8920    0.0000 C   0  0
   17.5650  -19.3040    0.0000 C   0  0
   17.5650  -20.1290    0.0000 C   0  0
   18.2800  -20.5420    0.0000 C   0  0
   18.2800  -21.3670    0.0000 C   0  0
   18.9940  -21.7790    0.0000 C   0  0
   18.9940  -22.6040    0.0000 C   0  0
   19.7090  -23.0170    0.0000 C   0  0
   19.7090  -23.8420    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/dm18:0)

> <Source_Id>
HMDB08587

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15263

> <Molecular_Formula>
C48H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.676791

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.9760  -11.3090    0.0000 C   0  0
   15.2620  -11.7220    0.0000 C   0  0
   14.5470  -11.3090    0.0000 C   0  0
   16.6910  -11.7220    0.0000 O   0  0
   13.8330  -11.7220    0.0000 O   0  0
   15.2620  -12.5460    0.0000 O   0  0
   17.4050  -11.3090    0.0000 P   0  0
   17.8180  -12.0240    0.0000 O   0  0
   16.9930  -10.5950    0.0000 O   0  5
   18.1200  -10.8960    0.0000 O   0  0
   18.8340  -11.3090    0.0000 C   0  0
   19.5480  -10.8960    0.0000 C   0  0
   20.2630  -11.3090    0.0000 N   0  3
   20.6760  -10.5950    0.0000 C   0  0
   20.9770  -11.7220    0.0000 C   0  0
   19.8500  -12.0240    0.0000 C   0  0
    6.6880  -16.6720    0.0000 C   0  0
    5.9740  -16.2590    0.0000 C   0  0
    5.9740  -15.4340    0.0000 C   0  0
    5.2590  -15.0220    0.0000 C   0  0
    5.2590  -14.1960    0.0000 C   0  0
    4.5450  -13.7840    0.0000 C   0  0
    4.5450  -12.9590    0.0000 C   0  0
    3.8300  -12.5460    0.0000 C   0  0
    3.8300  -11.7220    0.0000 C   0  0
    4.5450  -11.3090    0.0000 C   0  0
    5.2590  -11.7220    0.0000 C   0  0
    5.9740  -11.3090    0.0000 C   0  0
    6.6880  -11.7220    0.0000 C   0  0
    7.4020  -11.3090    0.0000 C   0  0
    8.1170  -11.7220    0.0000 C   0  0
    8.8310  -11.3090    0.0000 C   0  0
    9.5460  -11.7220    0.0000 C   0  0
   10.2600  -11.3090    0.0000 C   0  0
   10.9750  -11.7220    0.0000 C   0  0
   11.6890  -11.3090    0.0000 C   0  0
   12.4040  -11.7220    0.0000 C   0  0
   13.1180  -11.3090    0.0000 C   0  0
   13.1180  -10.4840    0.0000 O   0  0
   14.5470  -12.9590    0.0000 C   0  0
   14.5470  -13.7840    0.0000 C   0  0
   15.2620  -14.1960    0.0000 C   0  0
   15.9760  -13.7840    0.0000 C   0  0
   16.6910  -14.1960    0.0000 C   0  0
   17.4050  -13.7840    0.0000 C   0  0
   18.1200  -14.1960    0.0000 C   0  0
   18.8340  -13.7840    0.0000 C   0  0
   19.5480  -14.1960    0.0000 C   0  0
   20.2630  -13.7840    0.0000 C   0  0
   20.9770  -14.1960    0.0000 C   0  0
   20.9770  -15.0220    0.0000 C   0  0
   20.2630  -15.4340    0.0000 C   0  0
   19.5480  -15.0220    0.0000 C   0  0
   18.8340  -15.4340    0.0000 C   0  0
   18.1200  -15.0220    0.0000 C   0  0
   17.4050  -15.4340    0.0000 C   0  0
   16.6910  -15.0220    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/dm18:1(11Z))

> <Source_Id>
HMDB08588

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15264

> <Molecular_Formula>
C48H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.661141

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.1450   -9.5090    0.0000 C   0  0
   15.4300   -9.9220    0.0000 C   0  0
   14.7160   -9.5090    0.0000 C   0  0
   16.8590   -9.9220    0.0000 O   0  0
   14.0010   -9.9220    0.0000 O   0  0
   15.4300  -10.7470    0.0000 O   0  0
   17.5740   -9.5090    0.0000 P   0  0
   17.9860  -10.2240    0.0000 O   0  0
   17.1610   -8.7950    0.0000 O   0  5
   18.2880   -9.0970    0.0000 O   0  0
   19.0030   -9.5090    0.0000 C   0  0
   19.7170   -9.0970    0.0000 C   0  0
   20.4320   -9.5090    0.0000 N   0  3
   20.8440   -8.7950    0.0000 C   0  0
   21.1460   -9.9220    0.0000 C   0  0
   20.0190  -10.2240    0.0000 C   0  0
    6.8560  -14.8720    0.0000 C   0  0
    6.1420  -14.4590    0.0000 C   0  0
    6.1420  -13.6340    0.0000 C   0  0
    5.4280  -13.2220    0.0000 C   0  0
    5.4280  -12.3970    0.0000 C   0  0
    4.7130  -11.9840    0.0000 C   0  0
    4.7130  -11.1590    0.0000 C   0  0
    3.9990  -10.7470    0.0000 C   0  0
    3.9990   -9.9220    0.0000 C   0  0
    4.7130   -9.5090    0.0000 C   0  0
    5.4280   -9.9220    0.0000 C   0  0
    6.1420   -9.5090    0.0000 C   0  0
    6.8560   -9.9220    0.0000 C   0  0
    7.5710   -9.5090    0.0000 C   0  0
    8.2860   -9.9220    0.0000 C   0  0
    9.0000   -9.5090    0.0000 C   0  0
    9.7140   -9.9220    0.0000 C   0  0
   10.4290   -9.5090    0.0000 C   0  0
   11.1430   -9.9220    0.0000 C   0  0
   11.8580   -9.5090    0.0000 C   0  0
   12.5720   -9.9220    0.0000 C   0  0
   13.2870   -9.5090    0.0000 C   0  0
   13.2870   -8.6840    0.0000 O   0  0
   14.7160  -11.1590    0.0000 C   0  0
   14.7160  -11.9840    0.0000 C   0  0
   15.4300  -12.3970    0.0000 C   0  0
   16.1450  -11.9840    0.0000 C   0  0
   16.8590  -12.3970    0.0000 C   0  0
   17.5740  -11.9840    0.0000 C   0  0
   18.2880  -12.3970    0.0000 C   0  0
   19.0030  -11.9840    0.0000 C   0  0
   19.7170  -12.3970    0.0000 C   0  0
   19.7170  -13.2220    0.0000 C   0  0
   19.0030  -13.6340    0.0000 C   0  0
   18.2880  -13.2220    0.0000 C   0  0
   17.5740  -13.6340    0.0000 C   0  0
   16.8590  -13.2220    0.0000 C   0  0
   16.1450  -13.6340    0.0000 C   0  0
   15.4300  -13.2220    0.0000 C   0  0
   14.7160  -13.6340    0.0000 C   0  0
   14.0010  -13.2220    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:1(13Z)/dm18:1(9Z))

> <Source_Id>
HMDB08589

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:1(13Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15265

> <Molecular_Formula>
C48H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.661141

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   37.2600  -11.3780    0.0000 C   0  0
   37.2600  -12.2030    0.0000 C   0  0  1  0  0  0
   36.5460  -12.6150    0.0000 C   0  0
   37.9750  -10.9650    0.0000 O   0  0
   35.8320  -12.2030    0.0000 O   0  0
   37.9750  -12.6150    0.0000 O   0  0
   37.9750  -10.1400    0.0000 P   0  0
   37.1500  -10.1400    0.0000 O   0  0
   38.8000  -10.1400    0.0000 O   0  5
   37.9750   -9.3150    0.0000 O   0  0
   38.6890   -8.9030    0.0000 C   0  0
   38.6890   -8.0780    0.0000 C   0  0
   39.4040   -7.6650    0.0000 N   0  3
   39.8160   -8.3800    0.0000 C   0  0
   38.9910   -6.9510    0.0000 C   0  0
   40.1180   -7.2530    0.0000 C   0  0
   30.1160  -17.1530    0.0000 C   0  0
   30.1160  -16.3280    0.0000 C   0  0
   29.4010  -15.9150    0.0000 C   0  0
   29.4010  -15.0900    0.0000 C   0  0
   28.6870  -14.6780    0.0000 C   0  0
   27.9720  -15.0900    0.0000 C   0  0
   27.2580  -14.6780    0.0000 C   0  0
   27.2580  -13.8530    0.0000 C   0  0
   26.5430  -13.4400    0.0000 C   0  0
   26.5430  -12.6150    0.0000 C   0  0
   27.2580  -12.2030    0.0000 C   0  0
   27.9720  -12.6150    0.0000 C   0  0
   28.6870  -12.2030    0.0000 C   0  0
   29.4010  -12.6150    0.0000 C   0  0
   30.1160  -12.2030    0.0000 C   0  0
   30.8300  -12.6150    0.0000 C   0  0
   31.5450  -12.2030    0.0000 C   0  0
   32.2590  -12.6150    0.0000 C   0  0
   32.9740  -12.2030    0.0000 C   0  0
   33.6880  -12.6150    0.0000 C   0  0
   34.4030  -12.2030    0.0000 C   0  0
   35.1170  -12.6150    0.0000 C   0  0
   35.1170  -13.4400    0.0000 O   0  0
   47.9780  -12.6150    0.0000 C   0  0
   47.2630  -12.2030    0.0000 C   0  0
   46.5490  -12.6150    0.0000 C   0  0
   45.8340  -12.2030    0.0000 C   0  0
   45.1200  -12.6150    0.0000 C   0  0
   44.4050  -12.2030    0.0000 C   0  0
   43.6910  -12.6150    0.0000 C   0  0
   42.9760  -12.2030    0.0000 C   0  0
   42.2620  -12.6150    0.0000 C   0  0
   41.5470  -12.2030    0.0000 C   0  0
   40.8330  -12.6150    0.0000 C   0  0
   40.1180  -12.2030    0.0000 C   0  0
   39.4040  -12.6150    0.0000 C   0  0
   38.6890  -12.2030    0.0000 C   0  0
   38.6890  -11.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/14:0)

> <Source_Id>
HMDB08590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15266

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   35.3480   -6.4090    0.0000 C   0  0
   35.3480   -5.5840    0.0000 C   0  0  1  0  0  0
   34.6340   -5.1710    0.0000 C   0  0
   34.6340   -6.8210    0.0000 O   0  0
   33.9190   -5.5840    0.0000 O   0  0
   36.0630   -5.1710    0.0000 O   0  0
   34.6340   -7.6460    0.0000 P   0  0
   35.4590   -7.6460    0.0000 O   0  0
   33.8090   -7.6460    0.0000 O   0  5
   34.6340   -8.4710    0.0000 O   0  0
   33.9190   -8.8840    0.0000 C   0  0
   33.9190   -9.7090    0.0000 C   0  0
   33.2050  -10.1210    0.0000 N   0  3
   32.7920   -9.4070    0.0000 C   0  0
   33.6170  -10.8360    0.0000 C   0  0
   32.4900  -10.5340    0.0000 C   0  0
   26.7740   -8.0590    0.0000 C   0  0
   26.0600   -7.6460    0.0000 C   0  0
   25.3460   -8.0590    0.0000 C   0  0
   24.6310   -7.6460    0.0000 C   0  0
   23.9170   -8.0590    0.0000 C   0  0
   23.2020   -7.6460    0.0000 C   0  0
   23.2020   -6.8210    0.0000 C   0  0
   23.9170   -6.4090    0.0000 C   0  0
   23.9170   -5.5840    0.0000 C   0  0
   24.6310   -5.1710    0.0000 C   0  0
   25.3460   -5.5840    0.0000 C   0  0
   26.0600   -5.1710    0.0000 C   0  0
   26.7740   -5.5840    0.0000 C   0  0
   27.4890   -5.1710    0.0000 C   0  0
   28.2040   -5.5840    0.0000 C   0  0
   28.9180   -5.1710    0.0000 C   0  0
   29.6320   -5.5840    0.0000 C   0  0
   30.3470   -5.1710    0.0000 C   0  0
   31.0610   -5.5840    0.0000 C   0  0
   31.7760   -5.1710    0.0000 C   0  0
   32.4900   -5.5840    0.0000 C   0  0
   33.2050   -5.1710    0.0000 C   0  0
   33.2050   -4.3460    0.0000 O   0  0
   41.7780   -2.6960    0.0000 C   0  0
   42.4930   -3.1090    0.0000 C   0  0
   42.4930   -3.9340    0.0000 C   0  0
   43.2070   -4.3460    0.0000 C   0  0
   43.2070   -5.1710    0.0000 C   0  0
   42.4930   -5.5840    0.0000 C   0  0
   41.7780   -5.1710    0.0000 C   0  0
   41.0640   -5.5840    0.0000 C   0  0
   40.3500   -5.1710    0.0000 C   0  0
   39.6350   -5.5840    0.0000 C   0  0
   38.9200   -5.1710    0.0000 C   0  0
   38.2060   -5.5840    0.0000 C   0  0
   37.4920   -5.1710    0.0000 C   0  0
   36.7770   -5.5840    0.0000 C   0  0
   36.7770   -6.4090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/14:1(9Z))

> <Source_Id>
HMDB08591

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15267

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.8800   -6.0000    0.0000 C   0  0
   35.8800   -5.1750    0.0000 C   0  0  1  0  0  0
   35.1650   -4.7620    0.0000 C   0  0
   35.1650   -6.4120    0.0000 O   0  0
   34.4510   -5.1750    0.0000 O   0  0
   36.5940   -4.7620    0.0000 O   0  0
   35.1650   -7.2370    0.0000 P   0  0
   35.9900   -7.2370    0.0000 O   0  0
   34.3400   -7.2370    0.0000 O   0  5
   35.1650   -8.0620    0.0000 O   0  0
   34.4510   -8.4750    0.0000 C   0  0
   34.4510   -9.3000    0.0000 C   0  0
   33.7360   -9.7120    0.0000 N   0  3
   33.3240   -8.9980    0.0000 C   0  0
   34.1490  -10.4270    0.0000 C   0  0
   33.0220  -10.1250    0.0000 C   0  0
   27.3060   -7.6500    0.0000 C   0  0
   26.5910   -7.2370    0.0000 C   0  0
   25.8770   -7.6500    0.0000 C   0  0
   25.1620   -7.2370    0.0000 C   0  0
   24.4480   -7.6500    0.0000 C   0  0
   23.7340   -7.2370    0.0000 C   0  0
   23.7340   -6.4120    0.0000 C   0  0
   24.4480   -6.0000    0.0000 C   0  0
   24.4480   -5.1750    0.0000 C   0  0
   25.1620   -4.7620    0.0000 C   0  0
   25.8770   -5.1750    0.0000 C   0  0
   26.5910   -4.7620    0.0000 C   0  0
   27.3060   -5.1750    0.0000 C   0  0
   28.0200   -4.7620    0.0000 C   0  0
   28.7350   -5.1750    0.0000 C   0  0
   29.4490   -4.7620    0.0000 C   0  0
   30.1640   -5.1750    0.0000 C   0  0
   30.8780   -4.7620    0.0000 C   0  0
   31.5930   -5.1750    0.0000 C   0  0
   32.3070   -4.7620    0.0000 C   0  0
   33.0220   -5.1750    0.0000 C   0  0
   33.7360   -4.7620    0.0000 C   0  0
   33.7360   -3.9370    0.0000 O   0  0
   47.3110   -5.1750    0.0000 C   0  0
   46.5970   -4.7620    0.0000 C   0  0
   45.8820   -5.1750    0.0000 C   0  0
   45.1680   -4.7620    0.0000 C   0  0
   44.4530   -5.1750    0.0000 C   0  0
   43.7390   -4.7620    0.0000 C   0  0
   43.0240   -5.1750    0.0000 C   0  0
   42.3100   -4.7620    0.0000 C   0  0
   41.5950   -5.1750    0.0000 C   0  0
   40.8810   -4.7620    0.0000 C   0  0
   40.1660   -5.1750    0.0000 C   0  0
   39.4520   -4.7620    0.0000 C   0  0
   38.7370   -5.1750    0.0000 C   0  0
   38.0230   -4.7620    0.0000 C   0  0
   37.3080   -5.1750    0.0000 C   0  0
   37.3080   -6.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/15:0)

> <Source_Id>
HMDB08592

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15268

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   36.1260  -11.3120    0.0000 C   0  0
   36.1260  -12.1370    0.0000 C   0  0  1  0  0  0
   35.4120  -12.5490    0.0000 C   0  0
   36.8410  -10.8990    0.0000 O   0  0
   34.6970  -12.1370    0.0000 O   0  0
   36.8410  -12.5490    0.0000 O   0  0
   36.8410  -10.0740    0.0000 P   0  0
   36.0160  -10.0740    0.0000 O   0  0
   37.6660  -10.0740    0.0000 O   0  5
   36.8410   -9.2490    0.0000 O   0  0
   37.5550   -8.8370    0.0000 C   0  0
   37.5550   -8.0120    0.0000 C   0  0
   38.2700   -7.5990    0.0000 N   0  3
   38.6820   -8.3140    0.0000 C   0  0
   37.8570   -6.8850    0.0000 C   0  0
   38.9840   -7.1870    0.0000 C   0  0
   28.9820  -17.0870    0.0000 C   0  0
   28.9820  -16.2620    0.0000 C   0  0
   28.2670  -15.8490    0.0000 C   0  0
   28.2670  -15.0240    0.0000 C   0  0
   27.5530  -14.6120    0.0000 C   0  0
   26.8380  -15.0240    0.0000 C   0  0
   26.1240  -14.6120    0.0000 C   0  0
   26.1240  -13.7870    0.0000 C   0  0
   25.4090  -13.3740    0.0000 C   0  0
   25.4090  -12.5490    0.0000 C   0  0
   26.1240  -12.1370    0.0000 C   0  0
   26.8380  -12.5490    0.0000 C   0  0
   27.5530  -12.1370    0.0000 C   0  0
   28.2670  -12.5490    0.0000 C   0  0
   28.9820  -12.1370    0.0000 C   0  0
   29.6960  -12.5490    0.0000 C   0  0
   30.4100  -12.1370    0.0000 C   0  0
   31.1250  -12.5490    0.0000 C   0  0
   31.8400  -12.1370    0.0000 C   0  0
   32.5540  -12.5490    0.0000 C   0  0
   33.2680  -12.1370    0.0000 C   0  0
   33.9830  -12.5490    0.0000 C   0  0
   33.9830  -13.3740    0.0000 O   0  0
   48.2720  -12.5490    0.0000 C   0  0
   47.5580  -12.1370    0.0000 C   0  0
   46.8430  -12.5490    0.0000 C   0  0
   46.1290  -12.1370    0.0000 C   0  0
   45.4140  -12.5490    0.0000 C   0  0
   44.7000  -12.1370    0.0000 C   0  0
   43.9860  -12.5490    0.0000 C   0  0
   43.2710  -12.1370    0.0000 C   0  0
   42.5560  -12.5490    0.0000 C   0  0
   41.8420  -12.1370    0.0000 C   0  0
   41.1280  -12.5490    0.0000 C   0  0
   40.4130  -12.1370    0.0000 C   0  0
   39.6990  -12.5490    0.0000 C   0  0
   38.9840  -12.1370    0.0000 C   0  0
   38.2700  -12.5490    0.0000 C   0  0
   37.5550  -12.1370    0.0000 C   0  0
   37.5550  -11.3120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/16:0)

> <Source_Id>
HMDB08593

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15269

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   35.1020   -6.9500    0.0000 C   0  0
   35.1020   -6.1250    0.0000 C   0  0  1  0  0  0
   34.3880   -5.7120    0.0000 C   0  0
   34.3880   -7.3620    0.0000 O   0  0
   33.6730   -6.1250    0.0000 O   0  0
   35.8160   -5.7120    0.0000 O   0  0
   34.3880   -8.1870    0.0000 P   0  0
   35.2130   -8.1870    0.0000 O   0  0
   33.5630   -8.1870    0.0000 O   0  5
   34.3880   -9.0120    0.0000 O   0  0
   33.6730   -9.4250    0.0000 C   0  0
   33.6730  -10.2500    0.0000 C   0  0
   32.9590  -10.6620    0.0000 N   0  3
   32.5460   -9.9480    0.0000 C   0  0
   33.3710  -11.3770    0.0000 C   0  0
   32.2440  -11.0750    0.0000 C   0  0
   26.5280   -8.6000    0.0000 C   0  0
   25.8140   -8.1870    0.0000 C   0  0
   25.1000   -8.6000    0.0000 C   0  0
   24.3850   -8.1870    0.0000 C   0  0
   23.6700   -8.6000    0.0000 C   0  0
   22.9560   -8.1870    0.0000 C   0  0
   22.9560   -7.3620    0.0000 C   0  0
   23.6700   -6.9500    0.0000 C   0  0
   23.6700   -6.1250    0.0000 C   0  0
   24.3850   -5.7120    0.0000 C   0  0
   25.1000   -6.1250    0.0000 C   0  0
   25.8140   -5.7120    0.0000 C   0  0
   26.5280   -6.1250    0.0000 C   0  0
   27.2430   -5.7120    0.0000 C   0  0
   27.9570   -6.1250    0.0000 C   0  0
   28.6720   -5.7120    0.0000 C   0  0
   29.3860   -6.1250    0.0000 C   0  0
   30.1010   -5.7120    0.0000 C   0  0
   30.8150   -6.1250    0.0000 C   0  0
   31.5300   -5.7120    0.0000 C   0  0
   32.2440   -6.1250    0.0000 C   0  0
   32.9590   -5.7120    0.0000 C   0  0
   32.9590   -4.8870    0.0000 O   0  0
   40.8180   -2.0000    0.0000 C   0  0
   41.5320   -2.4120    0.0000 C   0  0
   41.5320   -3.2370    0.0000 C   0  0
   42.2470   -3.6500    0.0000 C   0  0
   42.2470   -4.4750    0.0000 C   0  0
   42.9610   -4.8870    0.0000 C   0  0
   42.9610   -5.7120    0.0000 C   0  0
   42.2470   -6.1250    0.0000 C   0  0
   41.5320   -5.7120    0.0000 C   0  0
   40.8180   -6.1250    0.0000 C   0  0
   40.1030   -5.7120    0.0000 C   0  0
   39.3890   -6.1250    0.0000 C   0  0
   38.6740   -5.7120    0.0000 C   0  0
   37.9600   -6.1250    0.0000 C   0  0
   37.2460   -5.7120    0.0000 C   0  0
   36.5310   -6.1250    0.0000 C   0  0
   36.5310   -6.9500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/16:1(9Z))

> <Source_Id>
HMDB08594

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15270

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   35.5310  -11.7010    0.0000 C   0  0
   35.5310  -12.5260    0.0000 C   0  0  1  0  0  0
   34.8160  -12.9380    0.0000 C   0  0
   36.2450  -11.2880    0.0000 O   0  0
   34.1020  -12.5260    0.0000 O   0  0
   36.2450  -12.9380    0.0000 O   0  0
   36.2450  -10.4630    0.0000 P   0  0
   35.4200  -10.4630    0.0000 O   0  0
   37.0700  -10.4630    0.0000 O   0  5
   36.2450   -9.6380    0.0000 O   0  0
   36.9600   -9.2260    0.0000 C   0  0
   36.9600   -8.4010    0.0000 C   0  0
   37.6740   -7.9880    0.0000 N   0  3
   38.0870   -8.7030    0.0000 C   0  0
   37.2620   -7.2740    0.0000 C   0  0
   38.3890   -7.5760    0.0000 C   0  0
   28.3860  -17.4760    0.0000 C   0  0
   28.3860  -16.6510    0.0000 C   0  0
   27.6720  -16.2380    0.0000 C   0  0
   27.6720  -15.4130    0.0000 C   0  0
   26.9570  -15.0010    0.0000 C   0  0
   26.2430  -15.4130    0.0000 C   0  0
   25.5280  -15.0010    0.0000 C   0  0
   25.5280  -14.1760    0.0000 C   0  0
   24.8140  -13.7630    0.0000 C   0  0
   24.8140  -12.9380    0.0000 C   0  0
   25.5280  -12.5260    0.0000 C   0  0
   26.2430  -12.9380    0.0000 C   0  0
   26.9570  -12.5260    0.0000 C   0  0
   27.6720  -12.9380    0.0000 C   0  0
   28.3860  -12.5260    0.0000 C   0  0
   29.1000  -12.9380    0.0000 C   0  0
   29.8150  -12.5260    0.0000 C   0  0
   30.5300  -12.9380    0.0000 C   0  0
   31.2440  -12.5260    0.0000 C   0  0
   31.9580  -12.9380    0.0000 C   0  0
   32.6730  -12.5260    0.0000 C   0  0
   33.3870  -12.9380    0.0000 C   0  0
   33.3870  -13.7630    0.0000 O   0  0
   49.1060  -12.9380    0.0000 C   0  0
   48.3910  -12.5260    0.0000 C   0  0
   47.6770  -12.9380    0.0000 C   0  0
   46.9620  -12.5260    0.0000 C   0  0
   46.2480  -12.9380    0.0000 C   0  0
   45.5330  -12.5260    0.0000 C   0  0
   44.8190  -12.9380    0.0000 C   0  0
   44.1040  -12.5260    0.0000 C   0  0
   43.3900  -12.9380    0.0000 C   0  0
   42.6760  -12.5260    0.0000 C   0  0
   41.9610  -12.9380    0.0000 C   0  0
   41.2460  -12.5260    0.0000 C   0  0
   40.5320  -12.9380    0.0000 C   0  0
   39.8180  -12.5260    0.0000 C   0  0
   39.1030  -12.9380    0.0000 C   0  0
   38.3890  -12.5260    0.0000 C   0  0
   37.6740  -12.9380    0.0000 C   0  0
   36.9600  -12.5260    0.0000 C   0  0
   36.9600  -11.7010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:0)

> <Source_Id>
HMDB08595

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15271

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.7180   -5.5320    0.0000 C   0  0
   31.7180   -4.7070    0.0000 C   0  0  1  0  0  0
   31.0040   -4.2950    0.0000 C   0  0
   31.0040   -5.9450    0.0000 O   0  0
   30.2900   -4.7070    0.0000 O   0  0
   32.4330   -4.2950    0.0000 O   0  0
   31.0040   -6.7700    0.0000 P   0  0
   31.8290   -6.7700    0.0000 O   0  0
   30.1790   -6.7700    0.0000 O   0  5
   31.0040   -7.5950    0.0000 O   0  0
   30.2900   -8.0070    0.0000 C   0  0
   30.2900   -8.8320    0.0000 C   0  0
   29.5750   -9.2450    0.0000 N   0  3
   29.1630   -8.5300    0.0000 C   0  0
   29.9880   -9.9590    0.0000 C   0  0
   28.8610   -9.6570    0.0000 C   0  0
   23.1450   -7.1820    0.0000 C   0  0
   22.4300   -6.7700    0.0000 C   0  0
   21.7160   -7.1820    0.0000 C   0  0
   21.0020   -6.7700    0.0000 C   0  0
   20.2870   -7.1820    0.0000 C   0  0
   19.5720   -6.7700    0.0000 C   0  0
   19.5720   -5.9450    0.0000 C   0  0
   20.2870   -5.5320    0.0000 C   0  0
   20.2870   -4.7070    0.0000 C   0  0
   21.0020   -4.2950    0.0000 C   0  0
   21.7160   -4.7070    0.0000 C   0  0
   22.4300   -4.2950    0.0000 C   0  0
   23.1450   -4.7070    0.0000 C   0  0
   23.8590   -4.2950    0.0000 C   0  0
   24.5740   -4.7070    0.0000 C   0  0
   25.2880   -4.2950    0.0000 C   0  0
   26.0030   -4.7070    0.0000 C   0  0
   26.7170   -4.2950    0.0000 C   0  0
   27.4320   -4.7070    0.0000 C   0  0
   28.1460   -4.2950    0.0000 C   0  0
   28.8610   -4.7070    0.0000 C   0  0
   29.5750   -4.2950    0.0000 C   0  0
   29.5750   -3.4700    0.0000 O   0  0
   38.8630   -0.5820    0.0000 C   0  0
   39.5780   -0.9950    0.0000 C   0  0
   39.5780   -1.8200    0.0000 C   0  0
   40.2920   -2.2320    0.0000 C   0  0
   40.2920   -3.0570    0.0000 C   0  0
   41.0070   -3.4700    0.0000 C   0  0
   41.0070   -4.2950    0.0000 C   0  0
   40.2920   -4.7070    0.0000 C   0  0
   39.5780   -4.2950    0.0000 C   0  0
   38.8630   -4.7070    0.0000 C   0  0
   38.1490   -4.2950    0.0000 C   0  0
   37.4340   -4.7070    0.0000 C   0  0
   36.7200   -4.2950    0.0000 C   0  0
   36.0050   -4.7070    0.0000 C   0  0
   35.2910   -4.2950    0.0000 C   0  0
   34.5760   -4.7070    0.0000 C   0  0
   33.8620   -4.2950    0.0000 C   0  0
   33.1480   -4.7070    0.0000 C   0  0
   33.1480   -5.5320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:1(11Z))

> <Source_Id>
HMDB08596

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15272

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   34.7130   -5.7640    0.0000 C   0  0
   34.7130   -4.9390    0.0000 C   0  0  1  0  0  0
   33.9990   -4.5270    0.0000 C   0  0
   33.9990   -6.1770    0.0000 O   0  0
   33.2840   -4.9390    0.0000 O   0  0
   35.4280   -4.5270    0.0000 O   0  0
   33.9990   -7.0020    0.0000 P   0  0
   34.8240   -7.0020    0.0000 O   0  0
   33.1740   -7.0020    0.0000 O   0  5
   33.9990   -7.8270    0.0000 O   0  0
   33.2840   -8.2390    0.0000 C   0  0
   33.2840   -9.0640    0.0000 C   0  0
   32.5700   -9.4770    0.0000 N   0  3
   32.1570   -8.7620    0.0000 C   0  0
   32.9820  -10.1910    0.0000 C   0  0
   31.8550   -9.8890    0.0000 C   0  0
   26.1400   -7.4140    0.0000 C   0  0
   25.4250   -7.0020    0.0000 C   0  0
   24.7110   -7.4140    0.0000 C   0  0
   23.9960   -7.0020    0.0000 C   0  0
   23.2820   -7.4140    0.0000 C   0  0
   22.5670   -7.0020    0.0000 C   0  0
   22.5670   -6.1770    0.0000 C   0  0
   23.2820   -5.7640    0.0000 C   0  0
   23.2820   -4.9390    0.0000 C   0  0
   23.9960   -4.5270    0.0000 C   0  0
   24.7110   -4.9390    0.0000 C   0  0
   25.4250   -4.5270    0.0000 C   0  0
   26.1400   -4.9390    0.0000 C   0  0
   26.8540   -4.5270    0.0000 C   0  0
   27.5680   -4.9390    0.0000 C   0  0
   28.2830   -4.5270    0.0000 C   0  0
   28.9980   -4.9390    0.0000 C   0  0
   29.7120   -4.5270    0.0000 C   0  0
   30.4260   -4.9390    0.0000 C   0  0
   31.1410   -4.5270    0.0000 C   0  0
   31.8550   -4.9390    0.0000 C   0  0
   32.5700   -4.5270    0.0000 C   0  0
   32.5700   -3.7020    0.0000 O   0  0
   39.7140    0.4230    0.0000 C   0  0
   40.4290    0.0110    0.0000 C   0  0
   40.4290   -0.8140    0.0000 C   0  0
   41.1440   -1.2270    0.0000 C   0  0
   41.1440   -2.0520    0.0000 C   0  0
   41.8580   -2.4640    0.0000 C   0  0
   41.8580   -3.2890    0.0000 C   0  0
   42.5720   -3.7020    0.0000 C   0  0
   42.5720   -4.5270    0.0000 C   0  0
   41.8580   -4.9390    0.0000 C   0  0
   41.1440   -4.5270    0.0000 C   0  0
   40.4290   -4.9390    0.0000 C   0  0
   39.7140   -4.5270    0.0000 C   0  0
   39.0000   -4.9390    0.0000 C   0  0
   38.2860   -4.5270    0.0000 C   0  0
   37.5710   -4.9390    0.0000 C   0  0
   36.8570   -4.5270    0.0000 C   0  0
   36.1420   -4.9390    0.0000 C   0  0
   36.1420   -5.7640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:1(9Z))
PC(22:4(7Z,10Z,13Z,16Z)/18:1(9Z))

> <Source_Id>
HMDB08597
HMDB08630

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15273

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   32.4340   -5.3060    0.0000 C   0  0
   32.4340   -4.4810    0.0000 C   0  0  1  0  0  0
   31.7190   -4.0680    0.0000 C   0  0
   31.7190   -5.7180    0.0000 O   0  0
   31.0050   -4.4810    0.0000 O   0  0
   33.1480   -4.0680    0.0000 O   0  0
   31.7190   -6.5430    0.0000 P   0  0
   32.5440   -6.5430    0.0000 O   0  0
   30.8940   -6.5430    0.0000 O   0  5
   31.7190   -7.3680    0.0000 O   0  0
   31.0050   -7.7810    0.0000 C   0  0
   31.0050   -8.6060    0.0000 C   0  0
   30.2900   -9.0180    0.0000 N   0  3
   29.8780   -8.3040    0.0000 C   0  0
   30.7030   -9.7330    0.0000 C   0  0
   29.5760   -9.4310    0.0000 C   0  0
   23.8600   -6.9560    0.0000 C   0  0
   23.1460   -6.5430    0.0000 C   0  0
   22.4310   -6.9560    0.0000 C   0  0
   21.7170   -6.5430    0.0000 C   0  0
   21.0020   -6.9560    0.0000 C   0  0
   20.2880   -6.5430    0.0000 C   0  0
   20.2880   -5.7180    0.0000 C   0  0
   21.0020   -5.3060    0.0000 C   0  0
   21.0020   -4.4810    0.0000 C   0  0
   21.7170   -4.0680    0.0000 C   0  0
   22.4310   -4.4810    0.0000 C   0  0
   23.1460   -4.0680    0.0000 C   0  0
   23.8600   -4.4810    0.0000 C   0  0
   24.5740   -4.0680    0.0000 C   0  0
   25.2890   -4.4810    0.0000 C   0  0
   26.0030   -4.0680    0.0000 C   0  0
   26.7180   -4.4810    0.0000 C   0  0
   27.4320   -4.0680    0.0000 C   0  0
   28.1470   -4.4810    0.0000 C   0  0
   28.8610   -4.0680    0.0000 C   0  0
   29.5760   -4.4810    0.0000 C   0  0
   30.2900   -4.0680    0.0000 C   0  0
   30.2900   -3.2430    0.0000 O   0  0
   37.4350   -1.5930    0.0000 C   0  0
   38.1490   -2.0060    0.0000 C   0  0
   38.8640   -1.5930    0.0000 C   0  0
   39.5780   -2.0060    0.0000 C   0  0
   40.2930   -1.5930    0.0000 C   0  0
   41.0070   -2.0060    0.0000 C   0  0
   41.0070   -2.8310    0.0000 C   0  0
   40.2930   -3.2430    0.0000 C   0  0
   40.2930   -4.0680    0.0000 C   0  0
   39.5780   -4.4810    0.0000 C   0  0
   38.8640   -4.0680    0.0000 C   0  0
   38.1490   -4.4810    0.0000 C   0  0
   37.4350   -4.0680    0.0000 C   0  0
   36.7200   -4.4810    0.0000 C   0  0
   36.0060   -4.0680    0.0000 C   0  0
   35.2920   -4.4810    0.0000 C   0  0
   34.5770   -4.0680    0.0000 C   0  0
   33.8630   -4.4810    0.0000 C   0  0
   33.8630   -5.3060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08598

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15274

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.9200   -9.5600    0.0000 C   0  0
   20.2060   -9.9720    0.0000 C   0  0  1  0  0  0
   19.4920   -9.5600    0.0000 C   0  0
   21.6350   -9.9720    0.0000 O   0  0
   18.7770   -9.9720    0.0000 O   0  0
   20.2060  -10.7970    0.0000 O   0  0
   22.3490   -9.5600    0.0000 P   0  0
   22.7620  -10.2740    0.0000 O   0  0
   21.9370   -8.8450    0.0000 O   0  5
   23.0640   -9.1470    0.0000 O   0  0
   23.7780   -9.5600    0.0000 C   0  0
   24.4930   -9.1470    0.0000 C   0  0
   25.2070   -9.5600    0.0000 N   0  3
   25.6200   -8.8450    0.0000 C   0  0
   25.9220   -9.9720    0.0000 C   0  0
   24.7950  -10.2740    0.0000 C   0  0
   11.6320  -12.4470    0.0000 C   0  0
   10.9180  -12.0350    0.0000 C   0  0
   10.2030  -12.4470    0.0000 C   0  0
    9.4890  -12.0350    0.0000 C   0  0
    8.7740  -12.4470    0.0000 C   0  0
    8.0600  -12.0350    0.0000 C   0  0
    8.0600  -11.2100    0.0000 C   0  0
    8.7740  -10.7970    0.0000 C   0  0
    8.7740   -9.9720    0.0000 C   0  0
    9.4890   -9.5600    0.0000 C   0  0
   10.2030   -9.9720    0.0000 C   0  0
   10.9180   -9.5600    0.0000 C   0  0
   11.6320   -9.9720    0.0000 C   0  0
   12.3470   -9.5600    0.0000 C   0  0
   13.0610   -9.9720    0.0000 C   0  0
   13.7760   -9.5600    0.0000 C   0  0
   14.4900   -9.9720    0.0000 C   0  0
   15.2050   -9.5600    0.0000 C   0  0
   15.9190   -9.9720    0.0000 C   0  0
   16.6340   -9.5600    0.0000 C   0  0
   17.3480   -9.9720    0.0000 C   0  0
   18.0630   -9.5600    0.0000 C   0  0
   18.0630   -8.7350    0.0000 O   0  0
   22.3490  -12.0350    0.0000 C   0  0
   23.0640  -12.4470    0.0000 C   0  0
   23.7780  -12.0350    0.0000 C   0  0
   24.4930  -12.4470    0.0000 C   0  0
   25.2070  -12.0350    0.0000 C   0  0
   25.9220  -12.4470    0.0000 C   0  0
   25.9220  -13.2720    0.0000 C   0  0
   25.2070  -13.6850    0.0000 C   0  0
   25.2070  -14.5100    0.0000 C   0  0
   24.4930  -14.9220    0.0000 C   0  0
   23.7780  -14.5100    0.0000 C   0  0
   23.0640  -14.9220    0.0000 C   0  0
   22.3490  -14.5100    0.0000 C   0  0
   22.3490  -13.6850    0.0000 C   0  0
   21.6350  -13.2720    0.0000 C   0  0
   21.6350  -12.4470    0.0000 C   0  0
   20.9200  -12.0350    0.0000 C   0  0
   20.9200  -11.2100    0.0000 C   0  0
   21.6350  -10.7970    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08599

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15275

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   36.1890   -5.9520    0.0000 C   0  0
   36.1890   -5.1270    0.0000 C   0  0  1  0  0  0
   35.4740   -4.7150    0.0000 C   0  0
   35.4740   -6.3650    0.0000 O   0  0
   34.7600   -5.1270    0.0000 O   0  0
   36.9030   -4.7150    0.0000 O   0  0
   35.4740   -7.1900    0.0000 P   0  0
   36.3000   -7.1900    0.0000 O   0  0
   34.6500   -7.1900    0.0000 O   0  5
   35.4740   -8.0150    0.0000 O   0  0
   34.7600   -8.4270    0.0000 C   0  0
   34.7600   -9.2520    0.0000 C   0  0
   34.0460   -9.6650    0.0000 N   0  3
   33.6330   -8.9500    0.0000 C   0  0
   34.4580  -10.3790    0.0000 C   0  0
   33.3310  -10.0770    0.0000 C   0  0
   27.6150   -7.6020    0.0000 C   0  0
   26.9010   -7.1900    0.0000 C   0  0
   26.1860   -7.6020    0.0000 C   0  0
   25.4720   -7.1900    0.0000 C   0  0
   24.7570   -7.6020    0.0000 C   0  0
   24.0430   -7.1900    0.0000 C   0  0
   24.0430   -6.3650    0.0000 C   0  0
   24.7570   -5.9520    0.0000 C   0  0
   24.7570   -5.1270    0.0000 C   0  0
   25.4720   -4.7150    0.0000 C   0  0
   26.1860   -5.1270    0.0000 C   0  0
   26.9010   -4.7150    0.0000 C   0  0
   27.6150   -5.1270    0.0000 C   0  0
   28.3300   -4.7150    0.0000 C   0  0
   29.0440   -5.1270    0.0000 C   0  0
   29.7590   -4.7150    0.0000 C   0  0
   30.4730   -5.1270    0.0000 C   0  0
   31.1880   -4.7150    0.0000 C   0  0
   31.9020   -5.1270    0.0000 C   0  0
   32.6170   -4.7150    0.0000 C   0  0
   33.3310   -5.1270    0.0000 C   0  0
   34.0460   -4.7150    0.0000 C   0  0
   34.0460   -3.8900    0.0000 O   0  0
   41.9050   -1.0020    0.0000 C   0  0
   42.6190   -1.4150    0.0000 C   0  0
   43.3340   -1.0020    0.0000 C   0  0
   44.0480   -1.4150    0.0000 C   0  0
   44.0480   -2.2400    0.0000 C   0  0
   44.7630   -2.6520    0.0000 C   0  0
   44.7630   -3.4770    0.0000 C   0  0
   44.0480   -3.8900    0.0000 C   0  0
   44.0480   -4.7150    0.0000 C   0  0
   43.3340   -5.1270    0.0000 C   0  0
   42.6190   -4.7150    0.0000 C   0  0
   41.9050   -5.1270    0.0000 C   0  0
   41.1900   -4.7150    0.0000 C   0  0
   40.4760   -5.1270    0.0000 C   0  0
   39.7610   -4.7150    0.0000 C   0  0
   39.0470   -5.1270    0.0000 C   0  0
   38.3320   -4.7150    0.0000 C   0  0
   37.6180   -5.1270    0.0000 C   0  0
   37.6180   -5.9520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08600

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15276

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.0200  -11.2780    0.0000 C   0  0
   20.3050  -11.6910    0.0000 C   0  0  1  0  0  0
   19.5910  -11.2780    0.0000 C   0  0
   21.7340  -11.6910    0.0000 O   0  0
   18.8760  -11.6910    0.0000 O   0  0
   20.3050  -12.5160    0.0000 O   0  0
   22.4480  -11.2780    0.0000 P   0  0
   22.8610  -11.9930    0.0000 O   0  0
   22.0360  -10.5640    0.0000 O   0  5
   23.1630  -10.8660    0.0000 O   0  0
   23.8770  -11.2780    0.0000 C   0  0
   24.5920  -10.8660    0.0000 C   0  0
   25.3060  -11.2780    0.0000 N   0  3
   25.7190  -10.5640    0.0000 C   0  0
   26.0210  -11.6910    0.0000 C   0  0
   24.8940  -11.9930    0.0000 C   0  0
   11.7310  -14.1660    0.0000 C   0  0
   11.0170  -13.7530    0.0000 C   0  0
   10.3020  -14.1660    0.0000 C   0  0
    9.5880  -13.7530    0.0000 C   0  0
    8.8740  -14.1660    0.0000 C   0  0
    8.1590  -13.7530    0.0000 C   0  0
    8.1590  -12.9280    0.0000 C   0  0
    8.8740  -12.5160    0.0000 C   0  0
    8.8740  -11.6910    0.0000 C   0  0
    9.5880  -11.2780    0.0000 C   0  0
   10.3020  -11.6910    0.0000 C   0  0
   11.0170  -11.2780    0.0000 C   0  0
   11.7310  -11.6910    0.0000 C   0  0
   12.4460  -11.2780    0.0000 C   0  0
   13.1600  -11.6910    0.0000 C   0  0
   13.8750  -11.2780    0.0000 C   0  0
   14.5890  -11.6910    0.0000 C   0  0
   15.3040  -11.2780    0.0000 C   0  0
   16.0180  -11.6910    0.0000 C   0  0
   16.7330  -11.2780    0.0000 C   0  0
   17.4470  -11.6910    0.0000 C   0  0
   18.1620  -11.2780    0.0000 C   0  0
   18.1620  -10.4530    0.0000 O   0  0
   23.1630  -12.5160    0.0000 C   0  0
   23.8770  -12.9280    0.0000 C   0  0
   24.5920  -12.5160    0.0000 C   0  0
   25.3060  -12.9280    0.0000 C   0  0
   25.3060  -13.7530    0.0000 C   0  0
   26.0210  -14.1660    0.0000 C   0  0
   26.0210  -14.9910    0.0000 C   0  0
   25.3060  -15.4030    0.0000 C   0  0
   25.3060  -16.2280    0.0000 C   0  0
   24.5920  -16.6410    0.0000 C   0  0
   23.8770  -16.2280    0.0000 C   0  0
   23.1630  -16.6410    0.0000 C   0  0
   22.4480  -16.2280    0.0000 C   0  0
   22.4480  -15.4030    0.0000 C   0  0
   21.7340  -14.9910    0.0000 C   0  0
   21.7340  -14.1660    0.0000 C   0  0
   21.0200  -13.7530    0.0000 C   0  0
   21.0200  -12.9280    0.0000 C   0  0
   21.7340  -12.5160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08601

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15277

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   37.5640  -12.4410    0.0000 C   0  0
   37.5640  -13.2660    0.0000 C   0  0  1  0  0  0
   36.8500  -13.6790    0.0000 C   0  0
   38.2790  -12.0290    0.0000 O   0  0
   36.1350  -13.2660    0.0000 O   0  0
   38.2790  -13.6790    0.0000 O   0  0
   38.2790  -11.2040    0.0000 P   0  0
   37.4540  -11.2040    0.0000 O   0  0
   39.1040  -11.2040    0.0000 O   0  5
   38.2790  -10.3790    0.0000 O   0  0
   38.9930   -9.9660    0.0000 C   0  0
   38.9930   -9.1410    0.0000 C   0  0
   39.7080   -8.7290    0.0000 N   0  3
   40.1200   -9.4430    0.0000 C   0  0
   39.2950   -8.0140    0.0000 C   0  0
   40.4220   -8.3160    0.0000 C   0  0
   30.4190  -18.2160    0.0000 C   0  0
   30.4190  -17.3910    0.0000 C   0  0
   29.7050  -16.9790    0.0000 C   0  0
   29.7050  -16.1540    0.0000 C   0  0
   28.9900  -15.7410    0.0000 C   0  0
   28.2760  -16.1540    0.0000 C   0  0
   27.5620  -15.7410    0.0000 C   0  0
   27.5620  -14.9160    0.0000 C   0  0
   26.8470  -14.5040    0.0000 C   0  0
   26.8470  -13.6790    0.0000 C   0  0
   27.5620  -13.2660    0.0000 C   0  0
   28.2760  -13.6790    0.0000 C   0  0
   28.9900  -13.2660    0.0000 C   0  0
   29.7050  -13.6790    0.0000 C   0  0
   30.4190  -13.2660    0.0000 C   0  0
   31.1340  -13.6790    0.0000 C   0  0
   31.8480  -13.2660    0.0000 C   0  0
   32.5630  -13.6790    0.0000 C   0  0
   33.2770  -13.2660    0.0000 C   0  0
   33.9920  -13.6790    0.0000 C   0  0
   34.7060  -13.2660    0.0000 C   0  0
   35.4210  -13.6790    0.0000 C   0  0
   35.4210  -14.5040    0.0000 O   0  0
   52.5680  -13.6790    0.0000 C   0  0
   51.8540  -13.2660    0.0000 C   0  0
   51.1390  -13.6790    0.0000 C   0  0
   50.4250  -13.2660    0.0000 C   0  0
   49.7100  -13.6790    0.0000 C   0  0
   48.9960  -13.2660    0.0000 C   0  0
   48.2810  -13.6790    0.0000 C   0  0
   47.5670  -13.2660    0.0000 C   0  0
   46.8520  -13.6790    0.0000 C   0  0
   46.1380  -13.2660    0.0000 C   0  0
   45.4230  -13.6790    0.0000 C   0  0
   44.7090  -13.2660    0.0000 C   0  0
   43.9940  -13.6790    0.0000 C   0  0
   43.2800  -13.2660    0.0000 C   0  0
   42.5650  -13.6790    0.0000 C   0  0
   41.8510  -13.2660    0.0000 C   0  0
   41.1360  -13.6790    0.0000 C   0  0
   40.4220  -13.2660    0.0000 C   0  0
   39.7080  -13.6790    0.0000 C   0  0
   38.9930  -13.2660    0.0000 C   0  0
   38.9930  -12.4410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:0)

> <Source_Id>
HMDB08602

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15278

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   33.5630   -5.2350    0.0000 C   0  0
   33.5630   -4.4100    0.0000 C   0  0  1  0  0  0
   32.8480   -3.9980    0.0000 C   0  0
   32.8480   -5.6480    0.0000 O   0  0
   32.1340   -4.4100    0.0000 O   0  0
   34.2770   -3.9980    0.0000 O   0  0
   32.8480   -6.4730    0.0000 P   0  0
   33.6730   -6.4730    0.0000 O   0  0
   32.0230   -6.4730    0.0000 O   0  5
   32.8480   -7.2980    0.0000 O   0  0
   32.1340   -7.7100    0.0000 C   0  0
   32.1340   -8.5350    0.0000 C   0  0
   31.4190   -8.9480    0.0000 N   0  3
   31.0070   -8.2330    0.0000 C   0  0
   31.8320   -9.6620    0.0000 C   0  0
   30.7050   -9.3600    0.0000 C   0  0
   24.9890   -6.8850    0.0000 C   0  0
   24.2750   -6.4730    0.0000 C   0  0
   23.5600   -6.8850    0.0000 C   0  0
   22.8460   -6.4730    0.0000 C   0  0
   22.1310   -6.8850    0.0000 C   0  0
   21.4170   -6.4730    0.0000 C   0  0
   21.4170   -5.6480    0.0000 C   0  0
   22.1310   -5.2350    0.0000 C   0  0
   22.1310   -4.4100    0.0000 C   0  0
   22.8460   -3.9980    0.0000 C   0  0
   23.5600   -4.4100    0.0000 C   0  0
   24.2750   -3.9980    0.0000 C   0  0
   24.9890   -4.4100    0.0000 C   0  0
   25.7040   -3.9980    0.0000 C   0  0
   26.4180   -4.4100    0.0000 C   0  0
   27.1330   -3.9980    0.0000 C   0  0
   27.8470   -4.4100    0.0000 C   0  0
   28.5620   -3.9980    0.0000 C   0  0
   29.2760   -4.4100    0.0000 C   0  0
   29.9900   -3.9980    0.0000 C   0  0
   30.7050   -4.4100    0.0000 C   0  0
   31.4190   -3.9980    0.0000 C   0  0
   31.4190   -3.1730    0.0000 O   0  0
   39.9930    0.9520    0.0000 C   0  0
   40.7080    0.5400    0.0000 C   0  0
   40.7080   -0.2850    0.0000 C   0  0
   41.4220   -0.6980    0.0000 C   0  0
   41.4220   -1.5230    0.0000 C   0  0
   42.1360   -1.9350    0.0000 C   0  0
   42.1360   -2.7600    0.0000 C   0  0
   42.8510   -3.1730    0.0000 C   0  0
   42.8510   -3.9980    0.0000 C   0  0
   42.1360   -4.4100    0.0000 C   0  0
   41.4220   -3.9980    0.0000 C   0  0
   40.7080   -4.4100    0.0000 C   0  0
   39.9930   -3.9980    0.0000 C   0  0
   39.2790   -4.4100    0.0000 C   0  0
   38.5640   -3.9980    0.0000 C   0  0
   37.8500   -4.4100    0.0000 C   0  0
   37.1350   -3.9980    0.0000 C   0  0
   36.4210   -4.4100    0.0000 C   0  0
   35.7060   -3.9980    0.0000 C   0  0
   34.9920   -4.4100    0.0000 C   0  0
   34.9920   -5.2350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:1(11Z))

> <Source_Id>
HMDB08603

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15279

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   35.6700   -6.3350    0.0000 C   0  0
   35.6700   -5.5100    0.0000 C   0  0  1  0  0  0
   34.9560   -5.0970    0.0000 C   0  0
   34.9560   -6.7470    0.0000 O   0  0
   34.2410   -5.5100    0.0000 O   0  0
   36.3840   -5.0970    0.0000 O   0  0
   34.9560   -7.5720    0.0000 P   0  0
   35.7810   -7.5720    0.0000 O   0  0
   34.1310   -7.5720    0.0000 O   0  5
   34.9560   -8.3970    0.0000 O   0  0
   34.2410   -8.8100    0.0000 C   0  0
   34.2410   -9.6350    0.0000 C   0  0
   33.5270  -10.0470    0.0000 N   0  3
   33.1140   -9.3330    0.0000 C   0  0
   33.9390  -10.7620    0.0000 C   0  0
   32.8120  -10.4600    0.0000 C   0  0
   27.0960   -7.9850    0.0000 C   0  0
   26.3820   -7.5720    0.0000 C   0  0
   25.6680   -7.9850    0.0000 C   0  0
   24.9530   -7.5720    0.0000 C   0  0
   24.2380   -7.9850    0.0000 C   0  0
   23.5240   -7.5720    0.0000 C   0  0
   23.5240   -6.7470    0.0000 C   0  0
   24.2380   -6.3350    0.0000 C   0  0
   24.2380   -5.5100    0.0000 C   0  0
   24.9530   -5.0970    0.0000 C   0  0
   25.6680   -5.5100    0.0000 C   0  0
   26.3820   -5.0970    0.0000 C   0  0
   27.0960   -5.5100    0.0000 C   0  0
   27.8110   -5.0970    0.0000 C   0  0
   28.5250   -5.5100    0.0000 C   0  0
   29.2400   -5.0970    0.0000 C   0  0
   29.9540   -5.5100    0.0000 C   0  0
   30.6690   -5.0970    0.0000 C   0  0
   31.3830   -5.5100    0.0000 C   0  0
   32.0980   -5.0970    0.0000 C   0  0
   32.8120   -5.5100    0.0000 C   0  0
   33.5270   -5.0970    0.0000 C   0  0
   33.5270   -4.2720    0.0000 O   0  0
   42.1000   -2.6220    0.0000 C   0  0
   42.8150   -3.0350    0.0000 C   0  0
   43.5290   -2.6220    0.0000 C   0  0
   44.2440   -3.0350    0.0000 C   0  0
   44.9580   -2.6220    0.0000 C   0  0
   45.6730   -3.0350    0.0000 C   0  0
   45.6730   -3.8600    0.0000 C   0  0
   44.9580   -4.2720    0.0000 C   0  0
   44.9580   -5.0970    0.0000 C   0  0
   44.2440   -5.5100    0.0000 C   0  0
   43.5290   -5.0970    0.0000 C   0  0
   42.8150   -5.5100    0.0000 C   0  0
   42.1000   -5.0970    0.0000 C   0  0
   41.3860   -5.5100    0.0000 C   0  0
   40.6710   -5.0970    0.0000 C   0  0
   39.9570   -5.5100    0.0000 C   0  0
   39.2420   -5.0970    0.0000 C   0  0
   38.5280   -5.5100    0.0000 C   0  0
   37.8140   -5.0970    0.0000 C   0  0
   37.0990   -5.5100    0.0000 C   0  0
   37.0990   -6.3350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08604

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15280

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.1500   -9.9470    0.0000 C   0  0
   20.4350  -10.3600    0.0000 C   0  0  1  0  0  0
   19.7200   -9.9470    0.0000 C   0  0
   21.8640  -10.3600    0.0000 O   0  0
   19.0060  -10.3600    0.0000 O   0  0
   20.4350  -11.1850    0.0000 O   0  0
   22.5780   -9.9470    0.0000 P   0  0
   22.9910  -10.6620    0.0000 O   0  0
   22.1660   -9.2330    0.0000 O   0  5
   23.2930   -9.5350    0.0000 O   0  0
   24.0070   -9.9470    0.0000 C   0  0
   24.7220   -9.5350    0.0000 C   0  0
   25.4360   -9.9470    0.0000 N   0  3
   25.8490   -9.2330    0.0000 C   0  0
   26.1510  -10.3600    0.0000 C   0  0
   25.0240  -10.6620    0.0000 C   0  0
   11.8610  -12.8350    0.0000 C   0  0
   11.1470  -12.4220    0.0000 C   0  0
   10.4320  -12.8350    0.0000 C   0  0
    9.7180  -12.4220    0.0000 C   0  0
    9.0040  -12.8350    0.0000 C   0  0
    8.2890  -12.4220    0.0000 C   0  0
    8.2890  -11.5970    0.0000 C   0  0
    9.0040  -11.1850    0.0000 C   0  0
    9.0040  -10.3600    0.0000 C   0  0
    9.7180   -9.9470    0.0000 C   0  0
   10.4320  -10.3600    0.0000 C   0  0
   11.1470   -9.9470    0.0000 C   0  0
   11.8610  -10.3600    0.0000 C   0  0
   12.5760   -9.9470    0.0000 C   0  0
   13.2900  -10.3600    0.0000 C   0  0
   14.0050   -9.9470    0.0000 C   0  0
   14.7190  -10.3600    0.0000 C   0  0
   15.4340   -9.9470    0.0000 C   0  0
   16.1480  -10.3600    0.0000 C   0  0
   16.8630   -9.9470    0.0000 C   0  0
   17.5770  -10.3600    0.0000 C   0  0
   18.2920   -9.9470    0.0000 C   0  0
   18.2920   -9.1220    0.0000 O   0  0
   26.8650  -14.8970    0.0000 C   0  0
   26.1510  -15.3100    0.0000 C   0  0
   25.4360  -14.8970    0.0000 C   0  0
   24.7220  -15.3100    0.0000 C   0  0
   24.0070  -14.8970    0.0000 C   0  0
   23.2930  -15.3100    0.0000 C   0  0
   22.5780  -14.8970    0.0000 C   0  0
   21.8640  -15.3100    0.0000 C   0  0
   21.8640  -16.1350    0.0000 C   0  0
   21.1500  -16.5470    0.0000 C   0  0
   20.4350  -16.1350    0.0000 C   0  0
   19.7200  -16.5470    0.0000 C   0  0
   19.0060  -16.1350    0.0000 C   0  0
   19.0060  -15.3100    0.0000 C   0  0
   18.2920  -14.8970    0.0000 C   0  0
   18.2920  -14.0720    0.0000 C   0  0
   19.0060  -13.6600    0.0000 C   0  0
   19.0060  -12.8350    0.0000 C   0  0
   19.7200  -12.4220    0.0000 C   0  0
   19.7200  -11.5970    0.0000 C   0  0
   19.0060  -11.1850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08605

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15281

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   36.2970  -12.0330    0.0000 C   0  0
   36.2970  -12.8580    0.0000 C   0  0  1  0  0  0
   35.5820  -13.2710    0.0000 C   0  0
   37.0110  -11.6210    0.0000 O   0  0
   34.8680  -12.8580    0.0000 O   0  0
   37.0110  -13.2710    0.0000 O   0  0
   37.0110  -10.7960    0.0000 P   0  0
   36.1860  -10.7960    0.0000 O   0  0
   37.8360  -10.7960    0.0000 O   0  5
   37.0110   -9.9710    0.0000 O   0  0
   37.7260   -9.5580    0.0000 C   0  0
   37.7260   -8.7330    0.0000 C   0  0
   38.4400   -8.3210    0.0000 N   0  3
   38.8530   -9.0350    0.0000 C   0  0
   38.0280   -7.6060    0.0000 C   0  0
   39.1540   -7.9080    0.0000 C   0  0
   29.1520  -17.8080    0.0000 C   0  0
   29.1520  -16.9830    0.0000 C   0  0
   28.4380  -16.5710    0.0000 C   0  0
   28.4380  -15.7460    0.0000 C   0  0
   27.7230  -15.3330    0.0000 C   0  0
   27.0080  -15.7460    0.0000 C   0  0
   26.2940  -15.3330    0.0000 C   0  0
   26.2940  -14.5080    0.0000 C   0  0
   25.5800  -14.0960    0.0000 C   0  0
   25.5800  -13.2710    0.0000 C   0  0
   26.2940  -12.8580    0.0000 C   0  0
   27.0080  -13.2710    0.0000 C   0  0
   27.7230  -12.8580    0.0000 C   0  0
   28.4380  -13.2710    0.0000 C   0  0
   29.1520  -12.8580    0.0000 C   0  0
   29.8660  -13.2710    0.0000 C   0  0
   30.5810  -12.8580    0.0000 C   0  0
   31.2950  -13.2710    0.0000 C   0  0
   32.0100  -12.8580    0.0000 C   0  0
   32.7240  -13.2710    0.0000 C   0  0
   33.4390  -12.8580    0.0000 C   0  0
   34.1530  -13.2710    0.0000 C   0  0
   34.1530  -14.0960    0.0000 O   0  0
   40.5840  -12.0330    0.0000 C   0  0
   41.2980  -11.6210    0.0000 C   0  0
   41.2980  -10.7960    0.0000 C   0  0
   42.0120  -10.3830    0.0000 C   0  0
   42.0120   -9.5580    0.0000 C   0  0
   42.7270   -9.1460    0.0000 C   0  0
   43.4410   -9.5580    0.0000 C   0  0
   43.4410  -10.3830    0.0000 C   0  0
   44.1560  -10.7960    0.0000 C   0  0
   44.1560  -11.6210    0.0000 C   0  0
   43.4410  -12.0330    0.0000 C   0  0
   43.4410  -12.8580    0.0000 C   0  0
   42.7270  -13.2710    0.0000 C   0  0
   42.0120  -12.8580    0.0000 C   0  0
   41.2980  -13.2710    0.0000 C   0  0
   40.5840  -12.8580    0.0000 C   0  0
   39.8690  -13.2710    0.0000 C   0  0
   39.1540  -12.8580    0.0000 C   0  0
   38.4400  -13.2710    0.0000 C   0  0
   37.7260  -12.8580    0.0000 C   0  0
   37.7260  -12.0330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08606

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15282

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.7470   -9.4550    0.0000 C   0  0
   19.0330   -9.8680    0.0000 C   0  0  1  0  0  0
   18.3180   -9.4550    0.0000 C   0  0
   20.4620   -9.8680    0.0000 O   0  0
   17.6040   -9.8680    0.0000 O   0  0
   19.0330  -10.6930    0.0000 O   0  0
   21.1760   -9.4550    0.0000 P   0  0
   21.5890  -10.1700    0.0000 O   0  0
   20.7640   -8.7410    0.0000 O   0  5
   21.8910   -9.0430    0.0000 O   0  0
   22.6050   -9.4550    0.0000 C   0  0
   23.3200   -9.0430    0.0000 C   0  0
   24.0340   -9.4550    0.0000 N   0  3
   24.4470   -8.7410    0.0000 C   0  0
   24.7490   -9.8680    0.0000 C   0  0
   23.6220  -10.1700    0.0000 C   0  0
   10.4590  -12.3430    0.0000 C   0  0
    9.7450  -11.9300    0.0000 C   0  0
    9.0300  -12.3430    0.0000 C   0  0
    8.3160  -11.9300    0.0000 C   0  0
    7.6010  -12.3430    0.0000 C   0  0
    6.8870  -11.9300    0.0000 C   0  0
    6.8870  -11.1050    0.0000 C   0  0
    7.6010  -10.6930    0.0000 C   0  0
    7.6010   -9.8680    0.0000 C   0  0
    8.3160   -9.4550    0.0000 C   0  0
    9.0300   -9.8680    0.0000 C   0  0
    9.7450   -9.4550    0.0000 C   0  0
   10.4590   -9.8680    0.0000 C   0  0
   11.1740   -9.4550    0.0000 C   0  0
   11.8880   -9.8680    0.0000 C   0  0
   12.6030   -9.4550    0.0000 C   0  0
   13.3170   -9.8680    0.0000 C   0  0
   14.0320   -9.4550    0.0000 C   0  0
   14.7460   -9.8680    0.0000 C   0  0
   15.4600   -9.4550    0.0000 C   0  0
   16.1750   -9.8680    0.0000 C   0  0
   16.8890   -9.4550    0.0000 C   0  0
   16.8890   -8.6300    0.0000 O   0  0
   18.3180  -14.4050    0.0000 C   0  0
   18.3180  -13.5800    0.0000 C   0  0
   19.0330  -13.1680    0.0000 C   0  0
   19.7470  -13.5800    0.0000 C   0  0
   20.4620  -13.1680    0.0000 C   0  0
   21.1760  -13.5800    0.0000 C   0  0
   21.1760  -14.4050    0.0000 C   0  0
   20.4620  -14.8180    0.0000 C   0  0
   20.4620  -15.6430    0.0000 C   0  0
   19.7470  -16.0550    0.0000 C   0  0
   19.0330  -15.6430    0.0000 C   0  0
   18.3180  -16.0550    0.0000 C   0  0
   17.6040  -15.6430    0.0000 C   0  0
   17.6040  -14.8180    0.0000 C   0  0
   16.8890  -14.4050    0.0000 C   0  0
   16.8890  -13.5800    0.0000 C   0  0
   17.6040  -13.1680    0.0000 C   0  0
   17.6040  -12.3430    0.0000 C   0  0
   18.3180  -11.9300    0.0000 C   0  0
   18.3180  -11.1050    0.0000 C   0  0
   17.6040  -10.6930    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08607

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15283

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   36.9460  -11.2270    0.0000 C   0  0
   36.9460  -12.0520    0.0000 C   0  0  1  0  0  0
   36.2310  -12.4640    0.0000 C   0  0
   37.6600  -10.8140    0.0000 O   0  0
   35.5170  -12.0520    0.0000 O   0  0
   37.6600  -12.4640    0.0000 O   0  0
   37.6600   -9.9890    0.0000 P   0  0
   36.8350   -9.9890    0.0000 O   0  0
   38.4850   -9.9890    0.0000 O   0  5
   37.6600   -9.1640    0.0000 O   0  0
   38.3750   -8.7520    0.0000 C   0  0
   38.3750   -7.9270    0.0000 C   0  0
   39.0890   -7.5140    0.0000 N   0  3
   39.5020   -8.2290    0.0000 C   0  0
   38.6770   -6.8000    0.0000 C   0  0
   39.8040   -7.1020    0.0000 C   0  0
   29.8010  -17.0020    0.0000 C   0  0
   29.8010  -16.1770    0.0000 C   0  0
   29.0860  -15.7640    0.0000 C   0  0
   29.0860  -14.9390    0.0000 C   0  0
   28.3720  -14.5270    0.0000 C   0  0
   27.6580  -14.9390    0.0000 C   0  0
   26.9430  -14.5270    0.0000 C   0  0
   26.9430  -13.7020    0.0000 C   0  0
   26.2290  -13.2890    0.0000 C   0  0
   26.2290  -12.4640    0.0000 C   0  0
   26.9430  -12.0520    0.0000 C   0  0
   27.6580  -12.4640    0.0000 C   0  0
   28.3720  -12.0520    0.0000 C   0  0
   29.0860  -12.4640    0.0000 C   0  0
   29.8010  -12.0520    0.0000 C   0  0
   30.5150  -12.4640    0.0000 C   0  0
   31.2300  -12.0520    0.0000 C   0  0
   31.9440  -12.4640    0.0000 C   0  0
   32.6590  -12.0520    0.0000 C   0  0
   33.3730  -12.4640    0.0000 C   0  0
   34.0880  -12.0520    0.0000 C   0  0
   34.8020  -12.4640    0.0000 C   0  0
   34.8020  -13.2890    0.0000 O   0  0
   40.5180   -9.9890    0.0000 C   0  0
   41.2320   -9.5770    0.0000 C   0  0
   41.2320   -8.7520    0.0000 C   0  0
   41.9470   -8.3390    0.0000 C   0  0
   42.6610   -8.7520    0.0000 C   0  0
   43.3760   -8.3390    0.0000 C   0  0
   44.0900   -8.7520    0.0000 C   0  0
   44.0900   -9.5770    0.0000 C   0  0
   44.8050   -9.9890    0.0000 C   0  0
   44.8050  -10.8140    0.0000 C   0  0
   44.0900  -11.2270    0.0000 C   0  0
   44.0900  -12.0520    0.0000 C   0  0
   43.3760  -12.4640    0.0000 C   0  0
   42.6610  -12.0520    0.0000 C   0  0
   41.9470  -12.4640    0.0000 C   0  0
   41.2320  -12.0520    0.0000 C   0  0
   40.5180  -12.4640    0.0000 C   0  0
   39.8040  -12.0520    0.0000 C   0  0
   39.0890  -12.4640    0.0000 C   0  0
   38.3750  -12.0520    0.0000 C   0  0
   38.3750  -11.2270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08608

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15284

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.6820   -9.7140    0.0000 C   0  0
   20.9680  -10.1270    0.0000 C   0  0  1  0  0  0
   20.2530   -9.7140    0.0000 C   0  0
   22.3970  -10.1270    0.0000 O   0  0
   19.5390  -10.1270    0.0000 O   0  0
   20.9680  -10.9520    0.0000 O   0  0
   23.1110   -9.7140    0.0000 P   0  0
   23.5240  -10.4290    0.0000 O   0  0
   22.6990   -9.0000    0.0000 O   0  5
   23.8260   -9.3020    0.0000 O   0  0
   24.5400   -9.7140    0.0000 C   0  0
   25.2540   -9.3020    0.0000 C   0  0
   25.9690   -9.7140    0.0000 N   0  3
   26.3820   -9.0000    0.0000 C   0  0
   26.6840  -10.1270    0.0000 C   0  0
   25.5560  -10.4290    0.0000 C   0  0
   12.3940  -12.6020    0.0000 C   0  0
   11.6800  -12.1890    0.0000 C   0  0
   10.9650  -12.6020    0.0000 C   0  0
   10.2510  -12.1890    0.0000 C   0  0
    9.5360  -12.6020    0.0000 C   0  0
    8.8220  -12.1890    0.0000 C   0  0
    8.8220  -11.3640    0.0000 C   0  0
    9.5360  -10.9520    0.0000 C   0  0
    9.5360  -10.1270    0.0000 C   0  0
   10.2510   -9.7140    0.0000 C   0  0
   10.9650  -10.1270    0.0000 C   0  0
   11.6800   -9.7140    0.0000 C   0  0
   12.3940  -10.1270    0.0000 C   0  0
   13.1080   -9.7140    0.0000 C   0  0
   13.8230  -10.1270    0.0000 C   0  0
   14.5380   -9.7140    0.0000 C   0  0
   15.2520  -10.1270    0.0000 C   0  0
   15.9660   -9.7140    0.0000 C   0  0
   16.6810  -10.1270    0.0000 C   0  0
   17.3950   -9.7140    0.0000 C   0  0
   18.1100  -10.1270    0.0000 C   0  0
   18.8240   -9.7140    0.0000 C   0  0
   18.8240   -8.8890    0.0000 O   0  0
   20.9680  -13.4270    0.0000 C   0  0
   20.9680  -12.6020    0.0000 C   0  0
   21.6820  -12.1890    0.0000 C   0  0
   22.3970  -12.6020    0.0000 C   0  0
   22.3970  -13.4270    0.0000 C   0  0
   23.1110  -13.8390    0.0000 C   0  0
   23.1110  -14.6640    0.0000 C   0  0
   22.3970  -15.0770    0.0000 C   0  0
   22.3970  -15.9020    0.0000 C   0  0
   21.6820  -16.3140    0.0000 C   0  0
   20.9680  -15.9020    0.0000 C   0  0
   20.2530  -16.3140    0.0000 C   0  0
   19.5390  -15.9020    0.0000 C   0  0
   19.5390  -15.0770    0.0000 C   0  0
   18.8240  -14.6640    0.0000 C   0  0
   18.8240  -13.8390    0.0000 C   0  0
   19.5390  -13.4270    0.0000 C   0  0
   19.5390  -12.6020    0.0000 C   0  0
   20.2530  -12.1890    0.0000 C   0  0
   20.2530  -11.3640    0.0000 C   0  0
   19.5390  -10.9520    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08609

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15285

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   36.0180  -12.5960    0.0000 C   0  0
   36.0180  -13.4220    0.0000 C   0  0  1  0  0  0
   35.3040  -13.8340    0.0000 C   0  0
   36.7320  -12.1840    0.0000 O   0  0
   34.5890  -13.4220    0.0000 O   0  0
   36.7320  -13.8340    0.0000 O   0  0
   36.7320  -11.3590    0.0000 P   0  0
   35.9080  -11.3590    0.0000 O   0  0
   37.5580  -11.3590    0.0000 O   0  5
   36.7320  -10.5340    0.0000 O   0  0
   37.4470  -10.1220    0.0000 C   0  0
   37.4470   -9.2960    0.0000 C   0  0
   38.1620   -8.8840    0.0000 N   0  3
   38.5740   -9.5980    0.0000 C   0  0
   37.7490   -8.1690    0.0000 C   0  0
   38.8760   -8.4720    0.0000 C   0  0
   28.8730  -18.3720    0.0000 C   0  0
   28.8730  -17.5460    0.0000 C   0  0
   28.1590  -17.1340    0.0000 C   0  0
   28.1590  -16.3090    0.0000 C   0  0
   27.4440  -15.8960    0.0000 C   0  0
   26.7300  -16.3090    0.0000 C   0  0
   26.0160  -15.8960    0.0000 C   0  0
   26.0160  -15.0720    0.0000 C   0  0
   25.3010  -14.6590    0.0000 C   0  0
   25.3010  -13.8340    0.0000 C   0  0
   26.0160  -13.4220    0.0000 C   0  0
   26.7300  -13.8340    0.0000 C   0  0
   27.4440  -13.4220    0.0000 C   0  0
   28.1590  -13.8340    0.0000 C   0  0
   28.8730  -13.4220    0.0000 C   0  0
   29.5880  -13.8340    0.0000 C   0  0
   30.3020  -13.4220    0.0000 C   0  0
   31.0170  -13.8340    0.0000 C   0  0
   31.7310  -13.4220    0.0000 C   0  0
   32.4460  -13.8340    0.0000 C   0  0
   33.1600  -13.4220    0.0000 C   0  0
   33.8750  -13.8340    0.0000 C   0  0
   33.8750  -14.6590    0.0000 O   0  0
   52.4510  -13.8340    0.0000 C   0  0
   51.7360  -13.4220    0.0000 C   0  0
   51.0220  -13.8340    0.0000 C   0  0
   50.3080  -13.4220    0.0000 C   0  0
   49.5930  -13.8340    0.0000 C   0  0
   48.8780  -13.4220    0.0000 C   0  0
   48.1640  -13.8340    0.0000 C   0  0
   47.4500  -13.4220    0.0000 C   0  0
   46.7350  -13.8340    0.0000 C   0  0
   46.0210  -13.4220    0.0000 C   0  0
   45.3060  -13.8340    0.0000 C   0  0
   44.5920  -13.4220    0.0000 C   0  0
   43.8770  -13.8340    0.0000 C   0  0
   43.1630  -13.4220    0.0000 C   0  0
   42.4480  -13.8340    0.0000 C   0  0
   41.7340  -13.4220    0.0000 C   0  0
   41.0190  -13.8340    0.0000 C   0  0
   40.3050  -13.4220    0.0000 C   0  0
   39.5900  -13.8340    0.0000 C   0  0
   38.8760  -13.4220    0.0000 C   0  0
   38.1620  -13.8340    0.0000 C   0  0
   37.4470  -13.4220    0.0000 C   0  0
   37.4470  -12.5960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:0)

> <Source_Id>
HMDB08610

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15286

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   32.4270   -5.6200    0.0000 C   0  0
   32.4270   -4.7950    0.0000 C   0  0  1  0  0  0
   31.7120   -4.3830    0.0000 C   0  0
   31.7120   -6.0330    0.0000 O   0  0
   30.9980   -4.7950    0.0000 O   0  0
   33.1410   -4.3830    0.0000 O   0  0
   31.7120   -6.8580    0.0000 P   0  0
   32.5370   -6.8580    0.0000 O   0  0
   30.8870   -6.8580    0.0000 O   0  5
   31.7120   -7.6830    0.0000 O   0  0
   30.9980   -8.0950    0.0000 C   0  0
   30.9980   -8.9200    0.0000 C   0  0
   30.2830   -9.3330    0.0000 N   0  3
   29.8710   -8.6180    0.0000 C   0  0
   30.6960  -10.0470    0.0000 C   0  0
   29.5690   -9.7450    0.0000 C   0  0
   23.8530   -7.2700    0.0000 C   0  0
   23.1380   -6.8580    0.0000 C   0  0
   22.4240   -7.2700    0.0000 C   0  0
   21.7100   -6.8580    0.0000 C   0  0
   20.9950   -7.2700    0.0000 C   0  0
   20.2810   -6.8580    0.0000 C   0  0
   20.2810   -6.0330    0.0000 C   0  0
   20.9950   -5.6200    0.0000 C   0  0
   20.9950   -4.7950    0.0000 C   0  0
   21.7100   -4.3830    0.0000 C   0  0
   22.4240   -4.7950    0.0000 C   0  0
   23.1380   -4.3830    0.0000 C   0  0
   23.8530   -4.7950    0.0000 C   0  0
   24.5680   -4.3830    0.0000 C   0  0
   25.2820   -4.7950    0.0000 C   0  0
   25.9960   -4.3830    0.0000 C   0  0
   26.7110   -4.7950    0.0000 C   0  0
   27.4250   -4.3830    0.0000 C   0  0
   28.1400   -4.7950    0.0000 C   0  0
   28.8540   -4.3830    0.0000 C   0  0
   29.5690   -4.7950    0.0000 C   0  0
   30.2830   -4.3830    0.0000 C   0  0
   30.2830   -3.5580    0.0000 O   0  0
   40.2860    0.5670    0.0000 C   0  0
   41.0000    0.1550    0.0000 C   0  0
   41.0000   -0.6700    0.0000 C   0  0
   41.7150   -1.0830    0.0000 C   0  0
   41.7150   -1.9080    0.0000 C   0  0
   42.4290   -2.3200    0.0000 C   0  0
   42.4290   -3.1450    0.0000 C   0  0
   43.1440   -3.5580    0.0000 C   0  0
   43.1440   -4.3830    0.0000 C   0  0
   42.4290   -4.7950    0.0000 C   0  0
   41.7150   -4.3830    0.0000 C   0  0
   41.0000   -4.7950    0.0000 C   0  0
   40.2860   -4.3830    0.0000 C   0  0
   39.5710   -4.7950    0.0000 C   0  0
   38.8570   -4.3830    0.0000 C   0  0
   38.1420   -4.7950    0.0000 C   0  0
   37.4280   -4.3830    0.0000 C   0  0
   36.7140   -4.7950    0.0000 C   0  0
   35.9990   -4.3830    0.0000 C   0  0
   35.2840   -4.7950    0.0000 C   0  0
   34.5700   -4.3830    0.0000 C   0  0
   33.8560   -4.7950    0.0000 C   0  0
   33.8560   -5.6200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:1(13Z))

> <Source_Id>
HMDB08611

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15287

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   36.4230   -6.0980    0.0000 C   0  0
   36.4230   -5.2730    0.0000 C   0  0  1  0  0  0
   35.7080   -4.8600    0.0000 C   0  0
   35.7080   -6.5100    0.0000 O   0  0
   34.9940   -5.2730    0.0000 O   0  0
   37.1370   -4.8600    0.0000 O   0  0
   35.7080   -7.3360    0.0000 P   0  0
   36.5330   -7.3360    0.0000 O   0  0
   34.8830   -7.3360    0.0000 O   0  5
   35.7080   -8.1610    0.0000 O   0  0
   34.9940   -8.5730    0.0000 C   0  0
   34.9940   -9.3980    0.0000 C   0  0
   34.2790   -9.8100    0.0000 N   0  3
   33.8670   -9.0960    0.0000 C   0  0
   34.6920  -10.5250    0.0000 C   0  0
   33.5650  -10.2230    0.0000 C   0  0
   27.8490   -7.7480    0.0000 C   0  0
   27.1350   -7.3360    0.0000 C   0  0
   26.4200   -7.7480    0.0000 C   0  0
   25.7060   -7.3360    0.0000 C   0  0
   24.9910   -7.7480    0.0000 C   0  0
   24.2770   -7.3360    0.0000 C   0  0
   24.2770   -6.5100    0.0000 C   0  0
   24.9910   -6.0980    0.0000 C   0  0
   24.9910   -5.2730    0.0000 C   0  0
   25.7060   -4.8600    0.0000 C   0  0
   26.4200   -5.2730    0.0000 C   0  0
   27.1350   -4.8600    0.0000 C   0  0
   27.8490   -5.2730    0.0000 C   0  0
   28.5640   -4.8600    0.0000 C   0  0
   29.2780   -5.2730    0.0000 C   0  0
   29.9920   -4.8600    0.0000 C   0  0
   30.7070   -5.2730    0.0000 C   0  0
   31.4220   -4.8600    0.0000 C   0  0
   32.1360   -5.2730    0.0000 C   0  0
   32.8500   -4.8600    0.0000 C   0  0
   33.5650   -5.2730    0.0000 C   0  0
   34.2790   -4.8600    0.0000 C   0  0
   34.2790   -4.0360    0.0000 O   0  0
   44.2820   -2.3860    0.0000 C   0  0
   44.9960   -2.7980    0.0000 C   0  0
   45.7110   -2.3860    0.0000 C   0  0
   46.4250   -2.7980    0.0000 C   0  0
   47.1400   -2.3860    0.0000 C   0  0
   47.8540   -2.7980    0.0000 C   0  0
   47.8540   -3.6230    0.0000 C   0  0
   47.1400   -4.0360    0.0000 C   0  0
   47.1400   -4.8600    0.0000 C   0  0
   46.4250   -5.2730    0.0000 C   0  0
   45.7110   -4.8600    0.0000 C   0  0
   44.9960   -5.2730    0.0000 C   0  0
   44.2820   -4.8600    0.0000 C   0  0
   43.5680   -5.2730    0.0000 C   0  0
   42.8530   -4.8600    0.0000 C   0  0
   42.1380   -5.2730    0.0000 C   0  0
   41.4240   -4.8600    0.0000 C   0  0
   40.7100   -5.2730    0.0000 C   0  0
   39.9950   -4.8600    0.0000 C   0  0
   39.2810   -5.2730    0.0000 C   0  0
   38.5660   -4.8600    0.0000 C   0  0
   37.8520   -5.2730    0.0000 C   0  0
   37.8520   -6.0980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08612

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15288

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   34.5360   -5.2340    0.0000 C   0  0
   34.5360   -4.4090    0.0000 C   0  0  1  0  0  0
   33.8220   -3.9970    0.0000 C   0  0
   33.8220   -5.6470    0.0000 O   0  0
   33.1070   -4.4090    0.0000 O   0  0
   35.2500   -3.9970    0.0000 O   0  0
   33.8220   -6.4720    0.0000 P   0  0
   34.6460   -6.4720    0.0000 O   0  0
   32.9960   -6.4720    0.0000 O   0  5
   33.8220   -7.2970    0.0000 O   0  0
   33.1070   -7.7090    0.0000 C   0  0
   33.1070   -8.5340    0.0000 C   0  0
   32.3920   -8.9470    0.0000 N   0  3
   31.9800   -8.2320    0.0000 C   0  0
   32.8050   -9.6610    0.0000 C   0  0
   31.6780   -9.3590    0.0000 C   0  0
   25.9620   -6.8840    0.0000 C   0  0
   25.2480   -6.4720    0.0000 C   0  0
   24.5330   -6.8840    0.0000 C   0  0
   23.8190   -6.4720    0.0000 C   0  0
   23.1040   -6.8840    0.0000 C   0  0
   22.3900   -6.4720    0.0000 C   0  0
   22.3900   -5.6470    0.0000 C   0  0
   23.1040   -5.2340    0.0000 C   0  0
   23.1040   -4.4090    0.0000 C   0  0
   23.8190   -3.9970    0.0000 C   0  0
   24.5330   -4.4090    0.0000 C   0  0
   25.2480   -3.9970    0.0000 C   0  0
   25.9620   -4.4090    0.0000 C   0  0
   26.6770   -3.9970    0.0000 C   0  0
   27.3910   -4.4090    0.0000 C   0  0
   28.1060   -3.9970    0.0000 C   0  0
   28.8200   -4.4090    0.0000 C   0  0
   29.5350   -3.9970    0.0000 C   0  0
   30.2490   -4.4090    0.0000 C   0  0
   30.9640   -3.9970    0.0000 C   0  0
   31.6780   -4.4090    0.0000 C   0  0
   32.3920   -3.9970    0.0000 C   0  0
   32.3920   -3.1720    0.0000 O   0  0
   40.2520   -2.7590    0.0000 C   0  0
   39.5370   -3.1720    0.0000 C   0  0
   38.8230   -2.7590    0.0000 C   0  0
   38.8230   -1.9340    0.0000 C   0  0
   38.1080   -1.5220    0.0000 C   0  0
   38.1080   -0.6970    0.0000 C   0  0
   38.8230   -0.2840    0.0000 C   0  0
   39.5370   -0.6970    0.0000 C   0  0
   40.2520   -0.2840    0.0000 C   0  0
   40.9660   -0.6970    0.0000 C   0  0
   40.9660   -1.5220    0.0000 C   0  0
   41.6810   -1.9340    0.0000 C   0  0
   41.6810   -2.7590    0.0000 C   0  0
   40.9660   -3.1720    0.0000 C   0  0
   40.9660   -3.9970    0.0000 C   0  0
   40.2520   -4.4090    0.0000 C   0  0
   39.5370   -3.9970    0.0000 C   0  0
   38.8230   -4.4090    0.0000 C   0  0
   38.1080   -3.9970    0.0000 C   0  0
   37.3940   -4.4090    0.0000 C   0  0
   36.6790   -3.9970    0.0000 C   0  0
   35.9650   -4.4090    0.0000 C   0  0
   35.9650   -5.2340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08613

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15289

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   20.7180   -9.9680    0.0000 C   0  0
   20.0030  -10.3800    0.0000 C   0  0  1  0  0  0
   19.2890   -9.9680    0.0000 C   0  0
   21.4320  -10.3800    0.0000 O   0  0
   18.5740  -10.3800    0.0000 O   0  0
   20.0030  -11.2050    0.0000 O   0  0
   22.1470   -9.9680    0.0000 P   0  0
   21.7340   -9.2530    0.0000 O   0  0
   22.5590  -10.6820    0.0000 O   0  5
   22.8610   -9.5550    0.0000 O   0  0
   23.5760   -9.9680    0.0000 C   0  0
   24.2900   -9.5550    0.0000 C   0  0
   25.0040   -9.9680    0.0000 N   0  3
   25.4170   -9.2530    0.0000 C   0  0
   25.7190  -10.3800    0.0000 C   0  0
   24.5920  -10.6820    0.0000 C   0  0
    5.7140   -7.9050    0.0000 C   0  0
    5.7140   -8.7300    0.0000 C   0  0
    6.4280   -9.1430    0.0000 C   0  0
    6.4280   -9.9680    0.0000 C   0  0
    7.1430  -10.3800    0.0000 C   0  0
    7.1430  -11.2050    0.0000 C   0  0
    7.8570  -11.6180    0.0000 C   0  0
    8.5720  -11.2050    0.0000 C   0  0
    9.2860  -11.6180    0.0000 C   0  0
   10.0010  -11.2050    0.0000 C   0  0
   10.0010  -10.3800    0.0000 C   0  0
   10.7150   -9.9680    0.0000 C   0  0
   11.4300  -10.3800    0.0000 C   0  0
   12.1440   -9.9680    0.0000 C   0  0
   12.8580  -10.3800    0.0000 C   0  0
   13.5730   -9.9680    0.0000 C   0  0
   14.2870  -10.3800    0.0000 C   0  0
   15.0020   -9.9680    0.0000 C   0  0
   15.7160  -10.3800    0.0000 C   0  0
   16.4310   -9.9680    0.0000 C   0  0
   17.1450  -10.3800    0.0000 C   0  0
   17.8600   -9.9680    0.0000 C   0  0
   17.8600   -9.1430    0.0000 O   0  0
   24.2900  -16.1550    0.0000 C   0  0
   23.5760  -16.5680    0.0000 C   0  0
   23.5760  -17.3930    0.0000 C   0  0
   22.8610  -17.8050    0.0000 C   0  0
   22.8610  -18.6300    0.0000 C   0  0
   22.1470  -19.0430    0.0000 C   0  0
   21.4320  -18.6300    0.0000 C   0  0
   21.4320  -17.8050    0.0000 C   0  0
   20.7180  -17.3930    0.0000 C   0  0
   20.7180  -16.5680    0.0000 C   0  0
   21.4320  -16.1550    0.0000 C   0  0
   21.4320  -15.3300    0.0000 C   0  0
   22.1470  -14.9180    0.0000 C   0  0
   22.8610  -15.3300    0.0000 C   0  0
   23.5760  -14.9180    0.0000 C   0  0
   23.5760  -14.0930    0.0000 C   0  0
   22.8610  -13.6800    0.0000 C   0  0
   22.1470  -14.0930    0.0000 C   0  0
   21.4320  -13.6800    0.0000 C   0  0
   21.4320  -12.8550    0.0000 C   0  0
   20.7180  -12.4430    0.0000 C   0  0
   20.7180  -11.6180    0.0000 C   0  0
   21.4320  -11.2050    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08614

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15290

> <Molecular_Formula>
C52H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   32.4530   -5.7450    0.0000 C   0  0
   32.4530   -4.9200    0.0000 C   0  0  1  0  0  0
   31.7380   -4.5080    0.0000 C   0  0
   31.7380   -6.1580    0.0000 O   0  0
   31.0240   -4.9200    0.0000 O   0  0
   33.1670   -4.5080    0.0000 O   0  0
   31.7380   -6.9830    0.0000 P   0  0
   32.5630   -6.9830    0.0000 O   0  0
   30.9130   -6.9830    0.0000 O   0  5
   31.7380   -7.8080    0.0000 O   0  0
   31.0240   -8.2200    0.0000 C   0  0
   31.0240   -9.0450    0.0000 C   0  0
   30.3090   -9.4580    0.0000 N   0  3
   29.8970   -8.7430    0.0000 C   0  0
   30.7220  -10.1720    0.0000 C   0  0
   29.5950   -9.8700    0.0000 C   0  0
   23.8790   -7.3950    0.0000 C   0  0
   23.1650   -6.9830    0.0000 C   0  0
   22.4500   -7.3950    0.0000 C   0  0
   21.7360   -6.9830    0.0000 C   0  0
   21.0210   -7.3950    0.0000 C   0  0
   20.3070   -6.9830    0.0000 C   0  0
   20.3070   -6.1580    0.0000 C   0  0
   21.0210   -5.7450    0.0000 C   0  0
   21.0210   -4.9200    0.0000 C   0  0
   21.7360   -4.5080    0.0000 C   0  0
   22.4500   -4.9200    0.0000 C   0  0
   23.1650   -4.5080    0.0000 C   0  0
   23.8790   -4.9200    0.0000 C   0  0
   24.5940   -4.5080    0.0000 C   0  0
   25.3080   -4.9200    0.0000 C   0  0
   26.0230   -4.5080    0.0000 C   0  0
   26.7370   -4.9200    0.0000 C   0  0
   27.4520   -4.5080    0.0000 C   0  0
   28.1660   -4.9200    0.0000 C   0  0
   28.8800   -4.5080    0.0000 C   0  0
   29.5950   -4.9200    0.0000 C   0  0
   30.3090   -4.5080    0.0000 C   0  0
   30.3090   -3.6830    0.0000 O   0  0
   36.7400   -3.2700    0.0000 C   0  0
   36.0250   -3.6830    0.0000 C   0  0
   35.3110   -3.2700    0.0000 C   0  0
   35.3110   -2.4450    0.0000 C   0  0
   36.0250   -2.0330    0.0000 C   0  0
   36.0250   -1.2080    0.0000 C   0  0
   36.7400   -0.7950    0.0000 C   0  0
   37.4540   -1.2080    0.0000 C   0  0
   38.1690   -0.7950    0.0000 C   0  0
   38.8830   -1.2080    0.0000 C   0  0
   38.8830   -2.0330    0.0000 C   0  0
   39.5980   -2.4450    0.0000 C   0  0
   39.5980   -3.2700    0.0000 C   0  0
   38.8830   -3.6830    0.0000 C   0  0
   38.8830   -4.5080    0.0000 C   0  0
   38.1690   -4.9200    0.0000 C   0  0
   37.4540   -4.5080    0.0000 C   0  0
   36.7400   -4.9200    0.0000 C   0  0
   36.0250   -4.5080    0.0000 C   0  0
   35.3110   -4.9200    0.0000 C   0  0
   34.5960   -4.5080    0.0000 C   0  0
   33.8820   -4.9200    0.0000 C   0  0
   33.8820   -5.7450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08615

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15291

> <Molecular_Formula>
C52H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.9170   -9.5110    0.0000 C   0  0
   18.2020   -9.9240    0.0000 C   0  0  1  0  0  0
   17.4880   -9.5110    0.0000 C   0  0
   19.6310   -9.9240    0.0000 O   0  0
   16.7740   -9.9240    0.0000 O   0  0
   18.2020  -10.7480    0.0000 O   0  0
   20.3460   -9.5110    0.0000 P   0  0
   19.9330   -8.7960    0.0000 O   0  0
   20.7580  -10.2260    0.0000 O   0  5
   21.0600   -9.0980    0.0000 O   0  0
   21.7750   -9.5110    0.0000 C   0  0
   22.4890   -9.0980    0.0000 C   0  0
   23.2040   -9.5110    0.0000 N   0  3
   23.6160   -8.7960    0.0000 C   0  0
   23.9180   -9.9240    0.0000 C   0  0
   22.7910  -10.2260    0.0000 C   0  0
    3.9130   -7.4480    0.0000 C   0  0
    3.9130   -8.2740    0.0000 C   0  0
    4.6280   -8.6860    0.0000 C   0  0
    4.6280   -9.5110    0.0000 C   0  0
    5.3420   -9.9240    0.0000 C   0  0
    5.3420  -10.7480    0.0000 C   0  0
    6.0560  -11.1610    0.0000 C   0  0
    6.7710  -10.7480    0.0000 C   0  0
    7.4850  -11.1610    0.0000 C   0  0
    8.2000  -10.7480    0.0000 C   0  0
    8.2000   -9.9240    0.0000 C   0  0
    8.9140   -9.5110    0.0000 C   0  0
    9.6290   -9.9240    0.0000 C   0  0
   10.3430   -9.5110    0.0000 C   0  0
   11.0580   -9.9240    0.0000 C   0  0
   11.7720   -9.5110    0.0000 C   0  0
   12.4870   -9.9240    0.0000 C   0  0
   13.2010   -9.5110    0.0000 C   0  0
   13.9160   -9.9240    0.0000 C   0  0
   14.6300   -9.5110    0.0000 C   0  0
   15.3450   -9.9240    0.0000 C   0  0
   16.0590   -9.5110    0.0000 C   0  0
   16.0590   -8.6860    0.0000 O   0  0
   23.2040  -16.9360    0.0000 C   0  0
   22.4890  -17.3480    0.0000 C   0  0
   22.4890  -18.1740    0.0000 C   0  0
   21.7750  -18.5860    0.0000 C   0  0
   21.0600  -18.1740    0.0000 C   0  0
   20.3460  -18.5860    0.0000 C   0  0
   19.6310  -18.1740    0.0000 C   0  0
   19.6310  -17.3480    0.0000 C   0  0
   18.9170  -16.9360    0.0000 C   0  0
   18.9170  -16.1110    0.0000 C   0  0
   19.6310  -15.6980    0.0000 C   0  0
   19.6310  -14.8740    0.0000 C   0  0
   20.3460  -14.4610    0.0000 C   0  0
   21.0600  -14.8740    0.0000 C   0  0
   21.7750  -14.4610    0.0000 C   0  0
   21.7750  -13.6360    0.0000 C   0  0
   21.0600  -13.2240    0.0000 C   0  0
   20.3460  -13.6360    0.0000 C   0  0
   19.6310  -13.2240    0.0000 C   0  0
   19.6310  -12.3980    0.0000 C   0  0
   18.9170  -11.9860    0.0000 C   0  0
   18.9170  -11.1610    0.0000 C   0  0
   19.6310  -10.7480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08616

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15292

> <Molecular_Formula>
C52H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.624756

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   36.6760  -12.7080    0.0000 C   0  0
   36.6760  -13.5330    0.0000 C   0  0  1  0  0  0
   35.9610  -13.9450    0.0000 C   0  0
   37.3900  -12.2950    0.0000 O   0  0
   35.2470  -13.5330    0.0000 O   0  0
   37.3900  -13.9450    0.0000 O   0  0
   37.3900  -11.4700    0.0000 P   0  0
   36.5650  -11.4700    0.0000 O   0  0
   38.2150  -11.4700    0.0000 O   0  5
   37.3900  -10.6450    0.0000 O   0  0
   38.1050  -10.2330    0.0000 C   0  0
   38.1050   -9.4080    0.0000 C   0  0
   38.8190   -8.9950    0.0000 N   0  3
   39.2320   -9.7100    0.0000 C   0  0
   38.4070   -8.2810    0.0000 C   0  0
   39.5340   -8.5830    0.0000 C   0  0
   29.5310  -18.4830    0.0000 C   0  0
   29.5310  -17.6580    0.0000 C   0  0
   28.8170  -17.2450    0.0000 C   0  0
   28.8170  -16.4200    0.0000 C   0  0
   28.1020  -16.0080    0.0000 C   0  0
   27.3880  -16.4200    0.0000 C   0  0
   26.6730  -16.0080    0.0000 C   0  0
   26.6730  -15.1830    0.0000 C   0  0
   25.9590  -14.7700    0.0000 C   0  0
   25.9590  -13.9450    0.0000 C   0  0
   26.6730  -13.5330    0.0000 C   0  0
   27.3880  -13.9450    0.0000 C   0  0
   28.1020  -13.5330    0.0000 C   0  0
   28.8170  -13.9450    0.0000 C   0  0
   29.5310  -13.5330    0.0000 C   0  0
   30.2460  -13.9450    0.0000 C   0  0
   30.9600  -13.5330    0.0000 C   0  0
   31.6750  -13.9450    0.0000 C   0  0
   32.3890  -13.5330    0.0000 C   0  0
   33.1040  -13.9450    0.0000 C   0  0
   33.8180  -13.5330    0.0000 C   0  0
   34.5320  -13.9450    0.0000 C   0  0
   34.5320  -14.7700    0.0000 O   0  0
   54.5380  -13.9450    0.0000 C   0  0
   53.8230  -13.5330    0.0000 C   0  0
   53.1090  -13.9450    0.0000 C   0  0
   52.3940  -13.5330    0.0000 C   0  0
   51.6800  -13.9450    0.0000 C   0  0
   50.9650  -13.5330    0.0000 C   0  0
   50.2510  -13.9450    0.0000 C   0  0
   49.5360  -13.5330    0.0000 C   0  0
   48.8220  -13.9450    0.0000 C   0  0
   48.1070  -13.5330    0.0000 C   0  0
   47.3930  -13.9450    0.0000 C   0  0
   46.6780  -13.5330    0.0000 C   0  0
   45.9640  -13.9450    0.0000 C   0  0
   45.2500  -13.5330    0.0000 C   0  0
   44.5350  -13.9450    0.0000 C   0  0
   43.8210  -13.5330    0.0000 C   0  0
   43.1060  -13.9450    0.0000 C   0  0
   42.3920  -13.5330    0.0000 C   0  0
   41.6770  -13.9450    0.0000 C   0  0
   40.9630  -13.5330    0.0000 C   0  0
   40.2480  -13.9450    0.0000 C   0  0
   39.5340  -13.5330    0.0000 C   0  0
   38.8190  -13.9450    0.0000 C   0  0
   38.1050  -13.5330    0.0000 C   0  0
   38.1050  -12.7080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/24:0)

> <Source_Id>
HMDB08617

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15293

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   35.4100   -4.9210    0.0000 C   0  0
   35.4100   -4.0960    0.0000 C   0  0  1  0  0  0
   34.6950   -3.6830    0.0000 C   0  0
   34.6950   -5.3330    0.0000 O   0  0
   33.9810   -4.0960    0.0000 O   0  0
   36.1240   -3.6830    0.0000 O   0  0
   34.6950   -6.1580    0.0000 P   0  0
   35.5200   -6.1580    0.0000 O   0  0
   33.8700   -6.1580    0.0000 O   0  5
   34.6950   -6.9830    0.0000 O   0  0
   33.9810   -7.3960    0.0000 C   0  0
   33.9810   -8.2210    0.0000 C   0  0
   33.2660   -8.6330    0.0000 N   0  3
   32.8540   -7.9190    0.0000 C   0  0
   33.6790   -9.3480    0.0000 C   0  0
   32.5520   -9.0460    0.0000 C   0  0
   26.8360   -6.5710    0.0000 C   0  0
   26.1220   -6.1580    0.0000 C   0  0
   25.4070   -6.5710    0.0000 C   0  0
   24.6920   -6.1580    0.0000 C   0  0
   23.9780   -6.5710    0.0000 C   0  0
   23.2640   -6.1580    0.0000 C   0  0
   23.2640   -5.3330    0.0000 C   0  0
   23.9780   -4.9210    0.0000 C   0  0
   23.9780   -4.0960    0.0000 C   0  0
   24.6920   -3.6830    0.0000 C   0  0
   25.4070   -4.0960    0.0000 C   0  0
   26.1220   -3.6830    0.0000 C   0  0
   26.8360   -4.0960    0.0000 C   0  0
   27.5500   -3.6830    0.0000 C   0  0
   28.2650   -4.0960    0.0000 C   0  0
   28.9790   -3.6830    0.0000 C   0  0
   29.6940   -4.0960    0.0000 C   0  0
   30.4080   -3.6830    0.0000 C   0  0
   31.1230   -4.0960    0.0000 C   0  0
   31.8370   -3.6830    0.0000 C   0  0
   32.5520   -4.0960    0.0000 C   0  0
   33.2660   -3.6830    0.0000 C   0  0
   33.2660   -2.8580    0.0000 O   0  0
   44.6980    1.2670    0.0000 C   0  0
   45.4120    0.8540    0.0000 C   0  0
   45.4120    0.0290    0.0000 C   0  0
   46.1270   -0.3830    0.0000 C   0  0
   46.1270   -1.2080    0.0000 C   0  0
   46.8410   -1.6210    0.0000 C   0  0
   46.8410   -2.4460    0.0000 C   0  0
   47.5560   -2.8580    0.0000 C   0  0
   47.5560   -3.6830    0.0000 C   0  0
   46.8410   -4.0960    0.0000 C   0  0
   46.1270   -3.6830    0.0000 C   0  0
   45.4120   -4.0960    0.0000 C   0  0
   44.6980   -3.6830    0.0000 C   0  0
   43.9830   -4.0960    0.0000 C   0  0
   43.2690   -3.6830    0.0000 C   0  0
   42.5540   -4.0960    0.0000 C   0  0
   41.8400   -3.6830    0.0000 C   0  0
   41.1250   -4.0960    0.0000 C   0  0
   40.4110   -3.6830    0.0000 C   0  0
   39.6960   -4.0960    0.0000 C   0  0
   38.9820   -3.6830    0.0000 C   0  0
   38.2680   -4.0960    0.0000 C   0  0
   37.5530   -3.6830    0.0000 C   0  0
   36.8380   -4.0960    0.0000 C   0  0
   36.8380   -4.9210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/24:1(15Z))

> <Source_Id>
HMDB08618

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15294

> <Molecular_Formula>
C54H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.734306

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.8500   -9.7020    0.0000 C   0  0
   19.1350  -10.1150    0.0000 C   0  0
   18.4210   -9.7020    0.0000 C   0  0
   20.5640  -10.1150    0.0000 O   0  0
   17.7060  -10.1150    0.0000 O   0  0
   19.1350  -10.9400    0.0000 O   0  0
   21.2790   -9.7020    0.0000 P   0  0
   21.6910  -10.4170    0.0000 O   0  0
   20.8660   -8.9880    0.0000 O   0  5
   21.9930   -9.2900    0.0000 O   0  0
   22.7080   -9.7020    0.0000 C   0  0
   23.4220   -9.2900    0.0000 C   0  0
   24.1360   -9.7020    0.0000 N   0  3
   24.5490   -8.9880    0.0000 C   0  0
   24.8510  -10.1150    0.0000 C   0  0
   23.7240  -10.4170    0.0000 C   0  0
   10.5620  -12.5900    0.0000 C   0  0
    9.8470  -12.1770    0.0000 C   0  0
    9.1330  -12.5900    0.0000 C   0  0
    8.4180  -12.1770    0.0000 C   0  0
    7.7040  -12.5900    0.0000 C   0  0
    6.9890  -12.1770    0.0000 C   0  0
    6.9890  -11.3520    0.0000 C   0  0
    7.7040  -10.9400    0.0000 C   0  0
    7.7040  -10.1150    0.0000 C   0  0
    8.4180   -9.7020    0.0000 C   0  0
    9.1330  -10.1150    0.0000 C   0  0
    9.8470   -9.7020    0.0000 C   0  0
   10.5620  -10.1150    0.0000 C   0  0
   11.2760   -9.7020    0.0000 C   0  0
   11.9900  -10.1150    0.0000 C   0  0
   12.7050   -9.7020    0.0000 C   0  0
   13.4190  -10.1150    0.0000 C   0  0
   14.1340   -9.7020    0.0000 C   0  0
   14.8480  -10.1150    0.0000 C   0  0
   15.5630   -9.7020    0.0000 C   0  0
   16.2770  -10.1150    0.0000 C   0  0
   16.9920   -9.7020    0.0000 C   0  0
   16.9920   -8.8770    0.0000 O   0  0
   18.4210  -11.3520    0.0000 C   0  0
   18.4210  -12.1770    0.0000 C   0  0
   19.1350  -12.5900    0.0000 C   0  0
   19.1350  -13.4150    0.0000 C   0  0
   19.8500  -13.8270    0.0000 C   0  0
   19.8500  -14.6520    0.0000 C   0  0
   20.5640  -15.0650    0.0000 C   0  0
   20.5640  -15.8900    0.0000 C   0  0
   21.2790  -16.3020    0.0000 C   0  0
   21.2790  -17.1270    0.0000 C   0  0
   21.9930  -17.5400    0.0000 C   0  0
   21.9930  -18.3650    0.0000 C   0  0
   22.7080  -18.7770    0.0000 C   0  0
   22.7080  -19.6020    0.0000 C   0  0
   23.4220  -20.0150    0.0000 C   0  0
   23.4220  -20.8400    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/dm16:0)

> <Source_Id>
HMDB08619

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15295

> <Molecular_Formula>
C46H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.629841

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.2210   -9.0740    0.0000 C   0  0
   20.5070   -9.4860    0.0000 C   0  0
   19.7920   -9.0740    0.0000 C   0  0
   21.9360   -9.4860    0.0000 O   0  0
   19.0780   -9.4860    0.0000 O   0  0
   20.5070  -10.3110    0.0000 O   0  0
   22.6500   -9.0740    0.0000 P   0  0
   23.0630   -9.7880    0.0000 O   0  0
   22.2380   -8.3590    0.0000 O   0  5
   23.3650   -8.6610    0.0000 O   0  0
   24.0790   -9.0740    0.0000 C   0  0
   24.7940   -8.6610    0.0000 C   0  0
   25.5080   -9.0740    0.0000 N   0  3
   25.9210   -8.3590    0.0000 C   0  0
   26.2230   -9.4860    0.0000 C   0  0
   25.0960   -9.7880    0.0000 C   0  0
   11.9330  -11.9610    0.0000 C   0  0
   11.2190  -11.5490    0.0000 C   0  0
   10.5040  -11.9610    0.0000 C   0  0
    9.7900  -11.5490    0.0000 C   0  0
    9.0750  -11.9610    0.0000 C   0  0
    8.3610  -11.5490    0.0000 C   0  0
    8.3610  -10.7240    0.0000 C   0  0
    9.0750  -10.3110    0.0000 C   0  0
    9.0750   -9.4860    0.0000 C   0  0
    9.7900   -9.0740    0.0000 C   0  0
   10.5040   -9.4860    0.0000 C   0  0
   11.2190   -9.0740    0.0000 C   0  0
   11.9330   -9.4860    0.0000 C   0  0
   12.6480   -9.0740    0.0000 C   0  0
   13.3620   -9.4860    0.0000 C   0  0
   14.0770   -9.0740    0.0000 C   0  0
   14.7910   -9.4860    0.0000 C   0  0
   15.5060   -9.0740    0.0000 C   0  0
   16.2200   -9.4860    0.0000 C   0  0
   16.9340   -9.0740    0.0000 C   0  0
   17.6490   -9.4860    0.0000 C   0  0
   18.3630   -9.0740    0.0000 C   0  0
   18.3630   -8.2490    0.0000 O   0  0
   19.7920  -10.7240    0.0000 C   0  0
   19.7920  -11.5490    0.0000 C   0  0
   20.5070  -11.9610    0.0000 C   0  0
   20.5070  -12.7860    0.0000 C   0  0
   21.2210  -13.1990    0.0000 C   0  0
   21.2210  -14.0240    0.0000 C   0  0
   21.9360  -14.4360    0.0000 C   0  0
   21.9360  -15.2610    0.0000 C   0  0
   22.6500  -15.6740    0.0000 C   0  0
   22.6500  -16.4990    0.0000 C   0  0
   23.3650  -16.9110    0.0000 C   0  0
   23.3650  -17.7360    0.0000 C   0  0
   24.0790  -18.1490    0.0000 C   0  0
   24.0790  -18.9740    0.0000 C   0  0
   24.7940  -19.3860    0.0000 C   0  0
   24.7940  -20.2110    0.0000 C   0  0
   25.5080  -20.6240    0.0000 C   0  0
   25.5080  -21.4490    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/dm18:0)

> <Source_Id>
HMDB08620

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15296

> <Molecular_Formula>
C48H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.661141

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   22.0800  -10.4190    0.0000 C   0  0
   21.3660  -10.8320    0.0000 C   0  0
   20.6510  -10.4190    0.0000 C   0  0
   22.7940  -10.8320    0.0000 O   0  0
   19.9360  -10.8320    0.0000 O   0  0
   21.3660  -11.6570    0.0000 O   0  0
   23.5090  -10.4190    0.0000 P   0  0
   23.9210  -11.1340    0.0000 O   0  0
   23.0960   -9.7050    0.0000 O   0  5
   24.2230  -10.0070    0.0000 O   0  0
   24.9380  -10.4190    0.0000 C   0  0
   25.6520  -10.0070    0.0000 C   0  0
   26.3670  -10.4190    0.0000 N   0  3
   26.7790   -9.7050    0.0000 C   0  0
   27.0810  -10.8320    0.0000 C   0  0
   25.9540  -11.1340    0.0000 C   0  0
   12.7920  -13.3070    0.0000 C   0  0
   12.0770  -12.8940    0.0000 C   0  0
   11.3630  -13.3070    0.0000 C   0  0
   10.6480  -12.8940    0.0000 C   0  0
    9.9340  -13.3070    0.0000 C   0  0
    9.2200  -12.8940    0.0000 C   0  0
    9.2200  -12.0690    0.0000 C   0  0
    9.9340  -11.6570    0.0000 C   0  0
    9.9340  -10.8320    0.0000 C   0  0
   10.6480  -10.4190    0.0000 C   0  0
   11.3630  -10.8320    0.0000 C   0  0
   12.0770  -10.4190    0.0000 C   0  0
   12.7920  -10.8320    0.0000 C   0  0
   13.5060  -10.4190    0.0000 C   0  0
   14.2210  -10.8320    0.0000 C   0  0
   14.9350  -10.4190    0.0000 C   0  0
   15.6500  -10.8320    0.0000 C   0  0
   16.3640  -10.4190    0.0000 C   0  0
   17.0790  -10.8320    0.0000 C   0  0
   17.7930  -10.4190    0.0000 C   0  0
   18.5080  -10.8320    0.0000 C   0  0
   19.2220  -10.4190    0.0000 C   0  0
   19.2220   -9.5940    0.0000 O   0  0
   20.6510  -12.0690    0.0000 C   0  0
   20.6510  -12.8940    0.0000 C   0  0
   21.3660  -13.3070    0.0000 C   0  0
   22.0800  -12.8940    0.0000 C   0  0
   22.7940  -13.3070    0.0000 C   0  0
   23.5090  -12.8940    0.0000 C   0  0
   24.2230  -13.3070    0.0000 C   0  0
   24.9380  -12.8940    0.0000 C   0  0
   25.6520  -13.3070    0.0000 C   0  0
   26.3670  -12.8940    0.0000 C   0  0
   27.0810  -13.3070    0.0000 C   0  0
   27.0810  -14.1320    0.0000 C   0  0
   26.3670  -14.5440    0.0000 C   0  0
   25.6520  -14.1320    0.0000 C   0  0
   24.9380  -14.5440    0.0000 C   0  0
   24.2230  -14.1320    0.0000 C   0  0
   23.5090  -14.5440    0.0000 C   0  0
   22.7940  -14.1320    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/dm18:1(11Z))

> <Source_Id>
HMDB08621

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15297

> <Molecular_Formula>
C48H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.645491

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   22.5530  -10.0530    0.0000 C   0  0
   21.8380  -10.4660    0.0000 C   0  0
   21.1240  -10.0530    0.0000 C   0  0
   23.2670  -10.4660    0.0000 O   0  0
   20.4100  -10.4660    0.0000 O   0  0
   21.8380  -11.2910    0.0000 O   0  0
   23.9820  -10.0530    0.0000 P   0  0
   24.3940  -10.7680    0.0000 O   0  0
   23.5690   -9.3390    0.0000 O   0  5
   24.6960   -9.6410    0.0000 O   0  0
   25.4110  -10.0530    0.0000 C   0  0
   26.1250   -9.6410    0.0000 C   0  0
   26.8400  -10.0530    0.0000 N   0  3
   27.2520   -9.3390    0.0000 C   0  0
   27.5540  -10.4660    0.0000 C   0  0
   26.4270  -10.7680    0.0000 C   0  0
   13.2650  -12.9410    0.0000 C   0  0
   12.5500  -12.5280    0.0000 C   0  0
   11.8360  -12.9410    0.0000 C   0  0
   11.1210  -12.5280    0.0000 C   0  0
   10.4070  -12.9410    0.0000 C   0  0
    9.6920  -12.5280    0.0000 C   0  0
    9.6920  -11.7030    0.0000 C   0  0
   10.4070  -11.2910    0.0000 C   0  0
   10.4070  -10.4660    0.0000 C   0  0
   11.1210  -10.0530    0.0000 C   0  0
   11.8360  -10.4660    0.0000 C   0  0
   12.5500  -10.0530    0.0000 C   0  0
   13.2650  -10.4660    0.0000 C   0  0
   13.9790  -10.0530    0.0000 C   0  0
   14.6940  -10.4660    0.0000 C   0  0
   15.4080  -10.0530    0.0000 C   0  0
   16.1230  -10.4660    0.0000 C   0  0
   16.8370  -10.0530    0.0000 C   0  0
   17.5520  -10.4660    0.0000 C   0  0
   18.2660  -10.0530    0.0000 C   0  0
   18.9810  -10.4660    0.0000 C   0  0
   19.6950  -10.0530    0.0000 C   0  0
   19.6950   -9.2280    0.0000 O   0  0
   21.1240  -11.7030    0.0000 C   0  0
   21.1240  -12.5280    0.0000 C   0  0
   21.8380  -12.9410    0.0000 C   0  0
   22.5530  -12.5280    0.0000 C   0  0
   23.2670  -12.9410    0.0000 C   0  0
   23.9820  -12.5280    0.0000 C   0  0
   24.6960  -12.9410    0.0000 C   0  0
   25.4110  -12.5280    0.0000 C   0  0
   26.1250  -12.9410    0.0000 C   0  0
   26.1250  -13.7660    0.0000 C   0  0
   25.4110  -14.1780    0.0000 C   0  0
   24.6960  -13.7660    0.0000 C   0  0
   23.9820  -14.1780    0.0000 C   0  0
   23.2670  -13.7660    0.0000 C   0  0
   22.5530  -14.1780    0.0000 C   0  0
   21.8380  -13.7660    0.0000 C   0  0
   21.1240  -14.1780    0.0000 C   0  0
   20.4100  -13.7660    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:2(13Z,16Z)/dm18:1(9Z))

> <Source_Id>
HMDB08622

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:2(13Z,16Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15298

> <Molecular_Formula>
C48H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.645491

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.7450   -9.6740    0.0000 C   0  0
   28.7450  -10.4990    0.0000 C   0  0  1  0  0  0
   28.0300  -10.9120    0.0000 C   0  0
   29.4590   -9.2620    0.0000 O   0  0
   27.3160  -10.4990    0.0000 O   0  0
   29.4590  -10.9120    0.0000 O   0  0
   29.4590   -8.4360    0.0000 P   0  0
   28.6340   -8.4360    0.0000 O   0  0
   30.2840   -8.4360    0.0000 O   0  5
   29.4590   -7.6120    0.0000 O   0  0
   30.1740   -7.1990    0.0000 C   0  0
   30.1740   -6.3740    0.0000 C   0  0
   30.8880   -5.9620    0.0000 N   0  3
   31.3000   -6.6760    0.0000 C   0  0
   30.4760   -5.2470    0.0000 C   0  0
   31.6020   -5.5490    0.0000 C   0  0
   20.1710  -15.4490    0.0000 C   0  0
   20.8850  -15.8620    0.0000 C   0  0
   21.6000  -15.4490    0.0000 C   0  0
   22.3140  -15.8620    0.0000 C   0  0
   23.0290  -15.4490    0.0000 C   0  0
   23.7430  -15.8620    0.0000 C   0  0
   24.4580  -15.4490    0.0000 C   0  0
   24.4580  -14.6240    0.0000 C   0  0
   25.1720  -14.2120    0.0000 C   0  0
   25.1720  -13.3860    0.0000 C   0  0
   24.4580  -12.9740    0.0000 C   0  0
   23.7430  -13.3860    0.0000 C   0  0
   23.0290  -12.9740    0.0000 C   0  0
   23.0290  -12.1490    0.0000 C   0  0
   22.3140  -11.7360    0.0000 C   0  0
   22.3140  -10.9120    0.0000 C   0  0
   23.0290  -10.4990    0.0000 C   0  0
   23.7430  -10.9120    0.0000 C   0  0
   24.4580  -10.4990    0.0000 C   0  0
   25.1720  -10.9120    0.0000 C   0  0
   25.8870  -10.4990    0.0000 C   0  0
   26.6010  -10.9120    0.0000 C   0  0
   26.6010  -11.7360    0.0000 O   0  0
   39.4620  -10.9120    0.0000 C   0  0
   38.7470  -10.4990    0.0000 C   0  0
   38.0330  -10.9120    0.0000 C   0  0
   37.3180  -10.4990    0.0000 C   0  0
   36.6040  -10.9120    0.0000 C   0  0
   35.8890  -10.4990    0.0000 C   0  0
   35.1750  -10.9120    0.0000 C   0  0
   34.4600  -10.4990    0.0000 C   0  0
   33.7460  -10.9120    0.0000 C   0  0
   33.0310  -10.4990    0.0000 C   0  0
   32.3170  -10.9120    0.0000 C   0  0
   31.6020  -10.4990    0.0000 C   0  0
   30.8880  -10.9120    0.0000 C   0  0
   30.1740  -10.4990    0.0000 C   0  0
   30.1740   -9.6740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/14:0)

> <Source_Id>
HMDB08623

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15299

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.2380   -8.2150    0.0000 C   0  0
   28.2380   -7.3900    0.0000 C   0  0  1  0  0  0
   27.5240   -6.9780    0.0000 C   0  0
   27.5240   -8.6280    0.0000 O   0  0
   26.8090   -7.3900    0.0000 O   0  0
   28.9530   -6.9780    0.0000 O   0  0
   27.5240   -9.4530    0.0000 P   0  0
   28.3490   -9.4530    0.0000 O   0  0
   26.6990   -9.4530    0.0000 O   0  5
   27.5240  -10.2780    0.0000 O   0  0
   26.8090  -10.6900    0.0000 C   0  0
   26.8090  -11.5150    0.0000 C   0  0
   26.0950  -11.9280    0.0000 N   0  3
   25.6820  -11.2130    0.0000 C   0  0
   26.5070  -12.6420    0.0000 C   0  0
   25.3800  -12.3400    0.0000 C   0  0
   21.8080   -8.6280    0.0000 C   0  0
   22.5230   -8.2150    0.0000 C   0  0
   23.2370   -8.6280    0.0000 C   0  0
   23.2370   -9.4530    0.0000 C   0  0
   23.9520   -9.8650    0.0000 C   0  0
   23.9520  -10.6900    0.0000 C   0  0
   23.2370  -11.1030    0.0000 C   0  0
   22.5230  -10.6900    0.0000 C   0  0
   21.8080  -11.1030    0.0000 C   0  0
   21.0940  -10.6900    0.0000 C   0  0
   21.0940   -9.8650    0.0000 C   0  0
   20.3790   -9.4530    0.0000 C   0  0
   20.3790   -8.6280    0.0000 C   0  0
   21.0940   -8.2150    0.0000 C   0  0
   21.0940   -7.3900    0.0000 C   0  0
   21.8080   -6.9780    0.0000 C   0  0
   22.5230   -7.3900    0.0000 C   0  0
   23.2370   -6.9780    0.0000 C   0  0
   23.9520   -7.3900    0.0000 C   0  0
   24.6660   -6.9780    0.0000 C   0  0
   25.3800   -7.3900    0.0000 C   0  0
   26.0950   -6.9780    0.0000 C   0  0
   26.0950   -6.1530    0.0000 O   0  0
   34.6690   -4.5030    0.0000 C   0  0
   35.3830   -4.9150    0.0000 C   0  0
   35.3830   -5.7400    0.0000 C   0  0
   36.0980   -6.1530    0.0000 C   0  0
   36.0980   -6.9780    0.0000 C   0  0
   35.3830   -7.3900    0.0000 C   0  0
   34.6690   -6.9780    0.0000 C   0  0
   33.9540   -7.3900    0.0000 C   0  0
   33.2400   -6.9780    0.0000 C   0  0
   32.5250   -7.3900    0.0000 C   0  0
   31.8110   -6.9780    0.0000 C   0  0
   31.0960   -7.3900    0.0000 C   0  0
   30.3820   -6.9780    0.0000 C   0  0
   29.6670   -7.3900    0.0000 C   0  0
   29.6670   -8.2150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))

> <Source_Id>
HMDB08624

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15300

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   28.4210   -8.2820    0.0000 C   0  0
   28.4210   -7.4570    0.0000 C   0  0  1  0  0  0
   27.7060   -7.0450    0.0000 C   0  0
   27.7060   -8.6950    0.0000 O   0  0
   26.9920   -7.4570    0.0000 O   0  0
   29.1350   -7.0450    0.0000 O   0  0
   27.7060   -9.5200    0.0000 P   0  0
   28.5320   -9.5200    0.0000 O   0  0
   26.8820   -9.5200    0.0000 O   0  5
   27.7060  -10.3450    0.0000 O   0  0
   26.9920  -10.7570    0.0000 C   0  0
   26.9920  -11.5820    0.0000 C   0  0
   26.2780  -11.9950    0.0000 N   0  3
   25.8650  -11.2800    0.0000 C   0  0
   26.6900  -12.7090    0.0000 C   0  0
   25.5630  -12.4070    0.0000 C   0  0
   21.9910   -8.6950    0.0000 C   0  0
   22.7050   -8.2820    0.0000 C   0  0
   23.4200   -8.6950    0.0000 C   0  0
   23.4200   -9.5200    0.0000 C   0  0
   24.1340   -9.9320    0.0000 C   0  0
   24.1340  -10.7570    0.0000 C   0  0
   23.4200  -11.1700    0.0000 C   0  0
   22.7050  -10.7570    0.0000 C   0  0
   21.9910  -11.1700    0.0000 C   0  0
   21.2760  -10.7570    0.0000 C   0  0
   21.2760   -9.9320    0.0000 C   0  0
   20.5620   -9.5200    0.0000 C   0  0
   20.5620   -8.6950    0.0000 C   0  0
   21.2760   -8.2820    0.0000 C   0  0
   21.2760   -7.4570    0.0000 C   0  0
   21.9910   -7.0450    0.0000 C   0  0
   22.7050   -7.4570    0.0000 C   0  0
   23.4200   -7.0450    0.0000 C   0  0
   24.1340   -7.4570    0.0000 C   0  0
   24.8490   -7.0450    0.0000 C   0  0
   25.5630   -7.4570    0.0000 C   0  0
   26.2780   -7.0450    0.0000 C   0  0
   26.2780   -6.2200    0.0000 O   0  0
   39.8520   -7.4570    0.0000 C   0  0
   39.1380   -7.0450    0.0000 C   0  0
   38.4240   -7.4570    0.0000 C   0  0
   37.7090   -7.0450    0.0000 C   0  0
   36.9950   -7.4570    0.0000 C   0  0
   36.2800   -7.0450    0.0000 C   0  0
   35.5660   -7.4570    0.0000 C   0  0
   34.8510   -7.0450    0.0000 C   0  0
   34.1370   -7.4570    0.0000 C   0  0
   33.4220   -7.0450    0.0000 C   0  0
   32.7080   -7.4570    0.0000 C   0  0
   31.9930   -7.0450    0.0000 C   0  0
   31.2790   -7.4570    0.0000 C   0  0
   30.5640   -7.0450    0.0000 C   0  0
   29.8500   -7.4570    0.0000 C   0  0
   29.8500   -8.2820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/15:0)

> <Source_Id>
HMDB08625

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15301

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   28.2700  -10.2830    0.0000 C   0  0
   28.2700  -11.1080    0.0000 C   0  0  1  0  0  0
   27.5560  -11.5210    0.0000 C   0  0
   28.9850   -9.8710    0.0000 O   0  0
   26.8410  -11.1080    0.0000 O   0  0
   28.9850  -11.5210    0.0000 O   0  0
   28.9850   -9.0460    0.0000 P   0  0
   28.1600   -9.0460    0.0000 O   0  0
   29.8100   -9.0460    0.0000 O   0  5
   28.9850   -8.2210    0.0000 O   0  0
   29.6990   -7.8080    0.0000 C   0  0
   29.6990   -6.9830    0.0000 C   0  0
   30.4140   -6.5710    0.0000 N   0  3
   30.8260   -7.2850    0.0000 C   0  0
   30.0010   -5.8560    0.0000 C   0  0
   31.1280   -6.1580    0.0000 C   0  0
   19.6960  -16.0580    0.0000 C   0  0
   20.4110  -16.4710    0.0000 C   0  0
   21.1260  -16.0580    0.0000 C   0  0
   21.8400  -16.4710    0.0000 C   0  0
   22.5540  -16.0580    0.0000 C   0  0
   23.2690  -16.4710    0.0000 C   0  0
   23.9830  -16.0580    0.0000 C   0  0
   23.9830  -15.2330    0.0000 C   0  0
   24.6980  -14.8210    0.0000 C   0  0
   24.6980  -13.9960    0.0000 C   0  0
   23.9830  -13.5830    0.0000 C   0  0
   23.2690  -13.9960    0.0000 C   0  0
   22.5540  -13.5830    0.0000 C   0  0
   22.5540  -12.7580    0.0000 C   0  0
   21.8400  -12.3460    0.0000 C   0  0
   21.8400  -11.5210    0.0000 C   0  0
   22.5540  -11.1080    0.0000 C   0  0
   23.2690  -11.5210    0.0000 C   0  0
   23.9830  -11.1080    0.0000 C   0  0
   24.6980  -11.5210    0.0000 C   0  0
   25.4120  -11.1080    0.0000 C   0  0
   26.1270  -11.5210    0.0000 C   0  0
   26.1270  -12.3460    0.0000 O   0  0
   40.4160  -11.5210    0.0000 C   0  0
   39.7020  -11.1080    0.0000 C   0  0
   38.9870  -11.5210    0.0000 C   0  0
   38.2730  -11.1080    0.0000 C   0  0
   37.5580  -11.5210    0.0000 C   0  0
   36.8440  -11.1080    0.0000 C   0  0
   36.1290  -11.5210    0.0000 C   0  0
   35.4150  -11.1080    0.0000 C   0  0
   34.7000  -11.5210    0.0000 C   0  0
   33.9860  -11.1080    0.0000 C   0  0
   33.2720  -11.5210    0.0000 C   0  0
   32.5570  -11.1080    0.0000 C   0  0
   31.8420  -11.5210    0.0000 C   0  0
   31.1280  -11.1080    0.0000 C   0  0
   30.4140  -11.5210    0.0000 C   0  0
   29.6990  -11.1080    0.0000 C   0  0
   29.6990  -10.2830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB08626

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15302

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.0400   -8.7080    0.0000 C   0  0
   29.0400   -7.8820    0.0000 C   0  0  1  0  0  0
   28.3260   -7.4700    0.0000 C   0  0
   28.3260   -9.1200    0.0000 O   0  0
   27.6110   -7.8820    0.0000 O   0  0
   29.7550   -7.4700    0.0000 O   0  0
   28.3260   -9.9450    0.0000 P   0  0
   29.1510   -9.9450    0.0000 O   0  0
   27.5010   -9.9450    0.0000 O   0  5
   28.3260  -10.7700    0.0000 O   0  0
   27.6110  -11.1820    0.0000 C   0  0
   27.6110  -12.0080    0.0000 C   0  0
   26.8970  -12.4200    0.0000 N   0  3
   26.4840  -11.7060    0.0000 C   0  0
   27.3090  -13.1340    0.0000 C   0  0
   26.1820  -12.8320    0.0000 C   0  0
   22.6100   -9.1200    0.0000 C   0  0
   23.3240   -8.7080    0.0000 C   0  0
   24.0390   -9.1200    0.0000 C   0  0
   24.0390   -9.9450    0.0000 C   0  0
   24.7530  -10.3580    0.0000 C   0  0
   24.7530  -11.1820    0.0000 C   0  0
   24.0390  -11.5950    0.0000 C   0  0
   23.3240  -11.1820    0.0000 C   0  0
   22.6100  -11.5950    0.0000 C   0  0
   21.8950  -11.1820    0.0000 C   0  0
   21.8950  -10.3580    0.0000 C   0  0
   21.1810   -9.9450    0.0000 C   0  0
   21.1810   -9.1200    0.0000 C   0  0
   21.8950   -8.7080    0.0000 C   0  0
   21.8950   -7.8820    0.0000 C   0  0
   22.6100   -7.4700    0.0000 C   0  0
   23.3240   -7.8820    0.0000 C   0  0
   24.0390   -7.4700    0.0000 C   0  0
   24.7530   -7.8820    0.0000 C   0  0
   25.4680   -7.4700    0.0000 C   0  0
   26.1820   -7.8820    0.0000 C   0  0
   26.8970   -7.4700    0.0000 C   0  0
   26.8970   -6.6450    0.0000 O   0  0
   34.7560   -3.7580    0.0000 C   0  0
   35.4700   -4.1700    0.0000 C   0  0
   35.4700   -4.9950    0.0000 C   0  0
   36.1850   -5.4080    0.0000 C   0  0
   36.1850   -6.2320    0.0000 C   0  0
   36.8990   -6.6450    0.0000 C   0  0
   36.8990   -7.4700    0.0000 C   0  0
   36.1850   -7.8820    0.0000 C   0  0
   35.4700   -7.4700    0.0000 C   0  0
   34.7560   -7.8820    0.0000 C   0  0
   34.0410   -7.4700    0.0000 C   0  0
   33.3270   -7.8820    0.0000 C   0  0
   32.6120   -7.4700    0.0000 C   0  0
   31.8980   -7.8820    0.0000 C   0  0
   31.1840   -7.4700    0.0000 C   0  0
   30.4690   -7.8820    0.0000 C   0  0
   30.4690   -8.7080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))

> <Source_Id>
HMDB08627

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15303

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   30.2040  -11.2620    0.0000 C   0  0
   30.2040  -12.0870    0.0000 C   0  0  1  0  0  0
   29.4900  -12.5000    0.0000 C   0  0
   30.9190  -10.8500    0.0000 O   0  0
   28.7750  -12.0870    0.0000 O   0  0
   30.9190  -12.5000    0.0000 O   0  0
   30.9190  -10.0250    0.0000 P   0  0
   30.0940  -10.0250    0.0000 O   0  0
   31.7440  -10.0250    0.0000 O   0  5
   30.9190   -9.2000    0.0000 O   0  0
   31.6330   -8.7870    0.0000 C   0  0
   31.6330   -7.9620    0.0000 C   0  0
   32.3480   -7.5500    0.0000 N   0  3
   32.7600   -8.2640    0.0000 C   0  0
   31.9350   -6.8350    0.0000 C   0  0
   33.0620   -7.1370    0.0000 C   0  0
   21.6310  -17.0370    0.0000 C   0  0
   22.3450  -17.4500    0.0000 C   0  0
   23.0600  -17.0370    0.0000 C   0  0
   23.7740  -17.4500    0.0000 C   0  0
   24.4880  -17.0370    0.0000 C   0  0
   25.2030  -17.4500    0.0000 C   0  0
   25.9170  -17.0370    0.0000 C   0  0
   25.9170  -16.2120    0.0000 C   0  0
   26.6320  -15.8000    0.0000 C   0  0
   26.6320  -14.9750    0.0000 C   0  0
   25.9170  -14.5620    0.0000 C   0  0
   25.2030  -14.9750    0.0000 C   0  0
   24.4880  -14.5620    0.0000 C   0  0
   24.4880  -13.7370    0.0000 C   0  0
   23.7740  -13.3250    0.0000 C   0  0
   23.7740  -12.5000    0.0000 C   0  0
   24.4880  -12.0870    0.0000 C   0  0
   25.2030  -12.5000    0.0000 C   0  0
   25.9170  -12.0870    0.0000 C   0  0
   26.6320  -12.5000    0.0000 C   0  0
   27.3460  -12.0870    0.0000 C   0  0
   28.0610  -12.5000    0.0000 C   0  0
   28.0610  -13.3250    0.0000 O   0  0
   43.7790  -12.5000    0.0000 C   0  0
   43.0650  -12.0870    0.0000 C   0  0
   42.3500  -12.5000    0.0000 C   0  0
   41.6360  -12.0870    0.0000 C   0  0
   40.9210  -12.5000    0.0000 C   0  0
   40.2070  -12.0870    0.0000 C   0  0
   39.4920  -12.5000    0.0000 C   0  0
   38.7780  -12.0870    0.0000 C   0  0
   38.0630  -12.5000    0.0000 C   0  0
   37.3490  -12.0870    0.0000 C   0  0
   36.6340  -12.5000    0.0000 C   0  0
   35.9200  -12.0870    0.0000 C   0  0
   35.2060  -12.5000    0.0000 C   0  0
   34.4910  -12.0870    0.0000 C   0  0
   33.7770  -12.5000    0.0000 C   0  0
   33.0620  -12.0870    0.0000 C   0  0
   32.3480  -12.5000    0.0000 C   0  0
   31.6330  -12.0870    0.0000 C   0  0
   31.6330  -11.2620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/18:0)

> <Source_Id>
HMDB08628

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15304

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   28.6560   -8.3200    0.0000 C   0  0
   28.6560   -7.4950    0.0000 C   0  0  1  0  0  0
   27.9410   -7.0820    0.0000 C   0  0
   27.9410   -8.7320    0.0000 O   0  0
   27.2270   -7.4950    0.0000 O   0  0
   29.3700   -7.0820    0.0000 O   0  0
   27.9410   -9.5570    0.0000 P   0  0
   28.7660   -9.5570    0.0000 O   0  0
   27.1160   -9.5570    0.0000 O   0  5
   27.9410  -10.3820    0.0000 O   0  0
   27.2270  -10.7950    0.0000 C   0  0
   27.2270  -11.6200    0.0000 C   0  0
   26.5120  -12.0320    0.0000 N   0  3
   26.1000  -11.3180    0.0000 C   0  0
   26.9250  -12.7470    0.0000 C   0  0
   25.7980  -12.4450    0.0000 C   0  0
   22.2250   -8.7320    0.0000 C   0  0
   22.9400   -8.3200    0.0000 C   0  0
   23.6540   -8.7320    0.0000 C   0  0
   23.6540   -9.5570    0.0000 C   0  0
   24.3690   -9.9700    0.0000 C   0  0
   24.3690  -10.7950    0.0000 C   0  0
   23.6540  -11.2070    0.0000 C   0  0
   22.9400  -10.7950    0.0000 C   0  0
   22.2250  -11.2070    0.0000 C   0  0
   21.5110  -10.7950    0.0000 C   0  0
   21.5110   -9.9700    0.0000 C   0  0
   20.7960   -9.5570    0.0000 C   0  0
   20.7960   -8.7320    0.0000 C   0  0
   21.5110   -8.3200    0.0000 C   0  0
   21.5110   -7.4950    0.0000 C   0  0
   22.2250   -7.0820    0.0000 C   0  0
   22.9400   -7.4950    0.0000 C   0  0
   23.6540   -7.0820    0.0000 C   0  0
   24.3690   -7.4950    0.0000 C   0  0
   25.0830   -7.0820    0.0000 C   0  0
   25.7980   -7.4950    0.0000 C   0  0
   26.5120   -7.0820    0.0000 C   0  0
   26.5120   -6.2570    0.0000 O   0  0
   35.8000   -3.3700    0.0000 C   0  0
   36.5150   -3.7820    0.0000 C   0  0
   36.5150   -4.6070    0.0000 C   0  0
   37.2290   -5.0200    0.0000 C   0  0
   37.2290   -5.8450    0.0000 C   0  0
   37.9440   -6.2570    0.0000 C   0  0
   37.9440   -7.0820    0.0000 C   0  0
   37.2290   -7.4950    0.0000 C   0  0
   36.5150   -7.0820    0.0000 C   0  0
   35.8000   -7.4950    0.0000 C   0  0
   35.0860   -7.0820    0.0000 C   0  0
   34.3710   -7.4950    0.0000 C   0  0
   33.6570   -7.0820    0.0000 C   0  0
   32.9420   -7.4950    0.0000 C   0  0
   32.2280   -7.0820    0.0000 C   0  0
   31.5140   -7.4950    0.0000 C   0  0
   30.7990   -7.0820    0.0000 C   0  0
   30.0840   -7.4950    0.0000 C   0  0
   30.0840   -8.3200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z))

> <Source_Id>
HMDB08629

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15305

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   28.3010   -8.7600    0.0000 C   0  0
   28.3010   -7.9350    0.0000 C   0  0  1  0  0  0
   27.5870   -7.5230    0.0000 C   0  0
   27.5870   -9.1730    0.0000 O   0  0
   26.8720   -7.9350    0.0000 O   0  0
   29.0160   -7.5230    0.0000 O   0  0
   27.5870   -9.9980    0.0000 P   0  0
   28.4120   -9.9980    0.0000 O   0  0
   26.7620   -9.9980    0.0000 O   0  5
   27.5870  -10.8230    0.0000 O   0  0
   26.8720  -11.2350    0.0000 C   0  0
   26.8720  -12.0600    0.0000 C   0  0
   26.1580  -12.4730    0.0000 N   0  3
   25.7450  -11.7580    0.0000 C   0  0
   26.5700  -13.1870    0.0000 C   0  0
   25.4430  -12.8850    0.0000 C   0  0
   21.8710   -9.1730    0.0000 C   0  0
   22.5850   -8.7600    0.0000 C   0  0
   23.3000   -9.1730    0.0000 C   0  0
   23.3000   -9.9980    0.0000 C   0  0
   24.0140  -10.4100    0.0000 C   0  0
   24.0140  -11.2350    0.0000 C   0  0
   23.3000  -11.6480    0.0000 C   0  0
   22.5850  -11.2350    0.0000 C   0  0
   21.8710  -11.6480    0.0000 C   0  0
   21.1560  -11.2350    0.0000 C   0  0
   21.1560  -10.4100    0.0000 C   0  0
   20.4420   -9.9980    0.0000 C   0  0
   20.4420   -9.1730    0.0000 C   0  0
   21.1560   -8.7600    0.0000 C   0  0
   21.1560   -7.9350    0.0000 C   0  0
   21.8710   -7.5230    0.0000 C   0  0
   22.5850   -7.9350    0.0000 C   0  0
   23.3000   -7.5230    0.0000 C   0  0
   24.0140   -7.9350    0.0000 C   0  0
   24.7290   -7.5230    0.0000 C   0  0
   25.4430   -7.9350    0.0000 C   0  0
   26.1580   -7.5230    0.0000 C   0  0
   26.1580   -6.6980    0.0000 O   0  0
   33.3020   -5.0480    0.0000 C   0  0
   34.0170   -5.4600    0.0000 C   0  0
   34.7310   -5.0480    0.0000 C   0  0
   35.4460   -5.4600    0.0000 C   0  0
   36.1600   -5.0480    0.0000 C   0  0
   36.8750   -5.4600    0.0000 C   0  0
   36.8750   -6.2850    0.0000 C   0  0
   36.1600   -6.6980    0.0000 C   0  0
   36.1600   -7.5230    0.0000 C   0  0
   35.4460   -7.9350    0.0000 C   0  0
   34.7310   -7.5230    0.0000 C   0  0
   34.0170   -7.9350    0.0000 C   0  0
   33.3020   -7.5230    0.0000 C   0  0
   32.5880   -7.9350    0.0000 C   0  0
   31.8740   -7.5230    0.0000 C   0  0
   31.1590   -7.9350    0.0000 C   0  0
   30.4450   -7.5230    0.0000 C   0  0
   29.7300   -7.9350    0.0000 C   0  0
   29.7300   -8.7600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08631

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15306

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.5550   -8.6320    0.0000 C   0  0
   18.8410   -9.0450    0.0000 C   0  0  1  0  0  0
   18.1260   -8.6320    0.0000 C   0  0
   20.2700   -9.0450    0.0000 O   0  0
   17.4120   -9.0450    0.0000 O   0  0
   18.8410   -9.8700    0.0000 O   0  0
   20.9840   -8.6320    0.0000 P   0  0
   21.3970   -9.3470    0.0000 O   0  0
   20.5720   -7.9180    0.0000 O   0  5
   21.6990   -8.2200    0.0000 O   0  0
   22.4130   -8.6320    0.0000 C   0  0
   23.1280   -8.2200    0.0000 C   0  0
   23.8420   -8.6320    0.0000 N   0  3
   24.2550   -7.9180    0.0000 C   0  0
   24.5570   -9.0450    0.0000 C   0  0
   23.4300   -9.3470    0.0000 C   0  0
   12.4110  -10.2820    0.0000 C   0  0
   13.1250   -9.8700    0.0000 C   0  0
   13.8400  -10.2820    0.0000 C   0  0
   13.8400  -11.1070    0.0000 C   0  0
   14.5540  -11.5200    0.0000 C   0  0
   14.5540  -12.3450    0.0000 C   0  0
   13.8400  -12.7570    0.0000 C   0  0
   13.1250  -12.3450    0.0000 C   0  0
   12.4110  -12.7570    0.0000 C   0  0
   11.6960  -12.3450    0.0000 C   0  0
   11.6960  -11.5200    0.0000 C   0  0
   10.9820  -11.1070    0.0000 C   0  0
   10.9820  -10.2820    0.0000 C   0  0
   11.6960   -9.8700    0.0000 C   0  0
   11.6960   -9.0450    0.0000 C   0  0
   12.4110   -8.6320    0.0000 C   0  0
   13.1250   -9.0450    0.0000 C   0  0
   13.8400   -8.6320    0.0000 C   0  0
   14.5540   -9.0450    0.0000 C   0  0
   15.2680   -8.6320    0.0000 C   0  0
   15.9830   -9.0450    0.0000 C   0  0
   16.6970   -8.6320    0.0000 C   0  0
   16.6970   -7.8070    0.0000 O   0  0
   20.9840  -11.1070    0.0000 C   0  0
   21.6990  -11.5200    0.0000 C   0  0
   22.4130  -11.1070    0.0000 C   0  0
   23.1280  -11.5200    0.0000 C   0  0
   23.8420  -11.1070    0.0000 C   0  0
   24.5570  -11.5200    0.0000 C   0  0
   24.5570  -12.3450    0.0000 C   0  0
   23.8420  -12.7570    0.0000 C   0  0
   23.8420  -13.5820    0.0000 C   0  0
   23.1280  -13.9950    0.0000 C   0  0
   22.4130  -13.5820    0.0000 C   0  0
   21.6990  -13.9950    0.0000 C   0  0
   20.9840  -13.5820    0.0000 C   0  0
   20.9840  -12.7570    0.0000 C   0  0
   20.2700  -12.3450    0.0000 C   0  0
   20.2700  -11.5200    0.0000 C   0  0
   19.5550  -11.1070    0.0000 C   0  0
   19.5550  -10.2820    0.0000 C   0  0
   20.2700   -9.8700    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08632

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15307

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   26.2200   -7.8460    0.0000 C   0  0
   26.2200   -7.0210    0.0000 C   0  0  1  0  0  0
   25.5060   -6.6090    0.0000 C   0  0
   25.5060   -8.2590    0.0000 O   0  0
   24.7920   -7.0210    0.0000 O   0  0
   26.9350   -6.6090    0.0000 O   0  0
   25.5060   -9.0840    0.0000 P   0  0
   26.3310   -9.0840    0.0000 O   0  0
   24.6810   -9.0840    0.0000 O   0  5
   25.5060   -9.9090    0.0000 O   0  0
   24.7920  -10.3210    0.0000 C   0  0
   24.7920  -11.1460    0.0000 C   0  0
   24.0770  -11.5590    0.0000 N   0  3
   23.6650  -10.8440    0.0000 C   0  0
   24.4900  -12.2730    0.0000 C   0  0
   23.3630  -11.9710    0.0000 C   0  0
   19.7900   -8.2590    0.0000 C   0  0
   20.5050   -7.8460    0.0000 C   0  0
   21.2190   -8.2590    0.0000 C   0  0
   21.2190   -9.0840    0.0000 C   0  0
   21.9340   -9.4960    0.0000 C   0  0
   21.9340  -10.3210    0.0000 C   0  0
   21.2190  -10.7340    0.0000 C   0  0
   20.5050  -10.3210    0.0000 C   0  0
   19.7900  -10.7340    0.0000 C   0  0
   19.0760  -10.3210    0.0000 C   0  0
   19.0760   -9.4960    0.0000 C   0  0
   18.3610   -9.0840    0.0000 C   0  0
   18.3610   -8.2590    0.0000 C   0  0
   19.0760   -7.8460    0.0000 C   0  0
   19.0760   -7.0210    0.0000 C   0  0
   19.7900   -6.6090    0.0000 C   0  0
   20.5050   -7.0210    0.0000 C   0  0
   21.2190   -6.6090    0.0000 C   0  0
   21.9340   -7.0210    0.0000 C   0  0
   22.6480   -6.6090    0.0000 C   0  0
   23.3630   -7.0210    0.0000 C   0  0
   24.0770   -6.6090    0.0000 C   0  0
   24.0770   -5.7840    0.0000 O   0  0
   31.9360   -2.8960    0.0000 C   0  0
   32.6510   -3.3090    0.0000 C   0  0
   33.3650   -2.8960    0.0000 C   0  0
   34.0800   -3.3090    0.0000 C   0  0
   34.0800   -4.1340    0.0000 C   0  0
   34.7940   -4.5460    0.0000 C   0  0
   34.7940   -5.3710    0.0000 C   0  0
   34.0800   -5.7840    0.0000 C   0  0
   34.0800   -6.6090    0.0000 C   0  0
   33.3650   -7.0210    0.0000 C   0  0
   32.6510   -6.6090    0.0000 C   0  0
   31.9360   -7.0210    0.0000 C   0  0
   31.2220   -6.6090    0.0000 C   0  0
   30.5070   -7.0210    0.0000 C   0  0
   29.7930   -6.6090    0.0000 C   0  0
   29.0780   -7.0210    0.0000 C   0  0
   28.3640   -6.6090    0.0000 C   0  0
   27.6490   -7.0210    0.0000 C   0  0
   27.6490   -7.8460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08633

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15308

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.7420   -9.0270    0.0000 C   0  0
   19.0280   -9.4390    0.0000 C   0  0  1  0  0  0
   18.3140   -9.0270    0.0000 C   0  0
   20.4570   -9.4390    0.0000 O   0  0
   17.5990   -9.4390    0.0000 O   0  0
   19.0280  -10.2640    0.0000 O   0  0
   21.1710   -9.0270    0.0000 P   0  0
   21.5840   -9.7410    0.0000 O   0  0
   20.7590   -8.3120    0.0000 O   0  5
   21.8860   -8.6140    0.0000 O   0  0
   22.6000   -9.0270    0.0000 C   0  0
   23.3150   -8.6140    0.0000 C   0  0
   24.0290   -9.0270    0.0000 N   0  3
   24.4420   -8.3120    0.0000 C   0  0
   24.7440   -9.4390    0.0000 C   0  0
   23.6170   -9.7410    0.0000 C   0  0
   12.5980  -10.6770    0.0000 C   0  0
   13.3120  -10.2640    0.0000 C   0  0
   14.0270  -10.6770    0.0000 C   0  0
   14.0270  -11.5020    0.0000 C   0  0
   14.7410  -11.9140    0.0000 C   0  0
   14.7410  -12.7390    0.0000 C   0  0
   14.0270  -13.1520    0.0000 C   0  0
   13.3120  -12.7390    0.0000 C   0  0
   12.5980  -13.1520    0.0000 C   0  0
   11.8830  -12.7390    0.0000 C   0  0
   11.8830  -11.9140    0.0000 C   0  0
   11.1690  -11.5020    0.0000 C   0  0
   11.1690  -10.6770    0.0000 C   0  0
   11.8830  -10.2640    0.0000 C   0  0
   11.8830   -9.4390    0.0000 C   0  0
   12.5980   -9.0270    0.0000 C   0  0
   13.3120   -9.4390    0.0000 C   0  0
   14.0270   -9.0270    0.0000 C   0  0
   14.7410   -9.4390    0.0000 C   0  0
   15.4560   -9.0270    0.0000 C   0  0
   16.1700   -9.4390    0.0000 C   0  0
   16.8840   -9.0270    0.0000 C   0  0
   16.8840   -8.2020    0.0000 O   0  0
   21.8860  -10.2640    0.0000 C   0  0
   22.6000  -10.6770    0.0000 C   0  0
   23.3150  -10.2640    0.0000 C   0  0
   24.0290  -10.6770    0.0000 C   0  0
   24.0290  -11.5020    0.0000 C   0  0
   24.7440  -11.9140    0.0000 C   0  0
   24.7440  -12.7390    0.0000 C   0  0
   24.0290  -13.1520    0.0000 C   0  0
   24.0290  -13.9770    0.0000 C   0  0
   23.3150  -14.3890    0.0000 C   0  0
   22.6000  -13.9770    0.0000 C   0  0
   21.8860  -14.3890    0.0000 C   0  0
   21.1710  -13.9770    0.0000 C   0  0
   21.1710  -13.1520    0.0000 C   0  0
   20.4570  -12.7390    0.0000 C   0  0
   20.4570  -11.9140    0.0000 C   0  0
   19.7420  -11.5020    0.0000 C   0  0
   19.7420  -10.6770    0.0000 C   0  0
   20.4570  -10.2640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08634

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15309

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.3310  -11.2960    0.0000 C   0  0
   29.3310  -12.1200    0.0000 C   0  0  1  0  0  0
   28.6170  -12.5330    0.0000 C   0  0
   30.0460  -10.8830    0.0000 O   0  0
   27.9020  -12.1200    0.0000 O   0  0
   30.0460  -12.5330    0.0000 O   0  0
   30.0460  -10.0580    0.0000 P   0  0
   29.2210  -10.0580    0.0000 O   0  0
   30.8710  -10.0580    0.0000 O   0  5
   30.0460   -9.2330    0.0000 O   0  0
   30.7600   -8.8200    0.0000 C   0  0
   30.7600   -7.9960    0.0000 C   0  0
   31.4750   -7.5830    0.0000 N   0  3
   31.8870   -8.2970    0.0000 C   0  0
   31.0620   -6.8680    0.0000 C   0  0
   32.1890   -7.1700    0.0000 C   0  0
   20.7580  -17.0700    0.0000 C   0  0
   21.4720  -17.4830    0.0000 C   0  0
   22.1870  -17.0700    0.0000 C   0  0
   22.9010  -17.4830    0.0000 C   0  0
   23.6160  -17.0700    0.0000 C   0  0
   24.3300  -17.4830    0.0000 C   0  0
   25.0440  -17.0700    0.0000 C   0  0
   25.0440  -16.2460    0.0000 C   0  0
   25.7590  -15.8330    0.0000 C   0  0
   25.7590  -15.0080    0.0000 C   0  0
   25.0440  -14.5960    0.0000 C   0  0
   24.3300  -15.0080    0.0000 C   0  0
   23.6160  -14.5960    0.0000 C   0  0
   23.6160  -13.7700    0.0000 C   0  0
   22.9010  -13.3580    0.0000 C   0  0
   22.9010  -12.5330    0.0000 C   0  0
   23.6160  -12.1200    0.0000 C   0  0
   24.3300  -12.5330    0.0000 C   0  0
   25.0440  -12.1200    0.0000 C   0  0
   25.7590  -12.5330    0.0000 C   0  0
   26.4730  -12.1200    0.0000 C   0  0
   27.1880  -12.5330    0.0000 C   0  0
   27.1880  -13.3580    0.0000 O   0  0
   44.3350  -12.5330    0.0000 C   0  0
   43.6210  -12.1200    0.0000 C   0  0
   42.9060  -12.5330    0.0000 C   0  0
   42.1920  -12.1200    0.0000 C   0  0
   41.4770  -12.5330    0.0000 C   0  0
   40.7630  -12.1200    0.0000 C   0  0
   40.0480  -12.5330    0.0000 C   0  0
   39.3340  -12.1200    0.0000 C   0  0
   38.6190  -12.5330    0.0000 C   0  0
   37.9050  -12.1200    0.0000 C   0  0
   37.1900  -12.5330    0.0000 C   0  0
   36.4760  -12.1200    0.0000 C   0  0
   35.7620  -12.5330    0.0000 C   0  0
   35.0470  -12.1200    0.0000 C   0  0
   34.3330  -12.5330    0.0000 C   0  0
   33.6180  -12.1200    0.0000 C   0  0
   32.9040  -12.5330    0.0000 C   0  0
   32.1890  -12.1200    0.0000 C   0  0
   31.4750  -12.5330    0.0000 C   0  0
   30.7600  -12.1200    0.0000 C   0  0
   30.7600  -11.2960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:0)

> <Source_Id>
HMDB08635

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15310

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   28.4430   -8.5510    0.0000 C   0  0
   28.4430   -7.7260    0.0000 C   0  0  1  0  0  0
   27.7290   -7.3130    0.0000 C   0  0
   27.7290   -8.9630    0.0000 O   0  0
   27.0140   -7.7260    0.0000 O   0  0
   29.1580   -7.3130    0.0000 O   0  0
   27.7290   -9.7880    0.0000 P   0  0
   28.5540   -9.7880    0.0000 O   0  0
   26.9040   -9.7880    0.0000 O   0  5
   27.7290  -10.6130    0.0000 O   0  0
   27.0140  -11.0260    0.0000 C   0  0
   27.0140  -11.8510    0.0000 C   0  0
   26.3000  -12.2630    0.0000 N   0  3
   25.8870  -11.5490    0.0000 C   0  0
   26.7120  -12.9780    0.0000 C   0  0
   25.5850  -12.6760    0.0000 C   0  0
   22.0130   -8.9630    0.0000 C   0  0
   22.7270   -8.5510    0.0000 C   0  0
   23.4420   -8.9630    0.0000 C   0  0
   23.4420   -9.7880    0.0000 C   0  0
   24.1560  -10.2010    0.0000 C   0  0
   24.1560  -11.0260    0.0000 C   0  0
   23.4420  -11.4380    0.0000 C   0  0
   22.7270  -11.0260    0.0000 C   0  0
   22.0130  -11.4380    0.0000 C   0  0
   21.2980  -11.0260    0.0000 C   0  0
   21.2980  -10.2010    0.0000 C   0  0
   20.5840   -9.7880    0.0000 C   0  0
   20.5840   -8.9630    0.0000 C   0  0
   21.2980   -8.5510    0.0000 C   0  0
   21.2980   -7.7260    0.0000 C   0  0
   22.0130   -7.3130    0.0000 C   0  0
   22.7270   -7.7260    0.0000 C   0  0
   23.4420   -7.3130    0.0000 C   0  0
   24.1560   -7.7260    0.0000 C   0  0
   24.8710   -7.3130    0.0000 C   0  0
   25.5850   -7.7260    0.0000 C   0  0
   26.3000   -7.3130    0.0000 C   0  0
   26.3000   -6.4880    0.0000 O   0  0
   34.8730   -2.3630    0.0000 C   0  0
   35.5880   -2.7760    0.0000 C   0  0
   35.5880   -3.6010    0.0000 C   0  0
   36.3020   -4.0130    0.0000 C   0  0
   36.3020   -4.8380    0.0000 C   0  0
   37.0170   -5.2510    0.0000 C   0  0
   37.0170   -6.0760    0.0000 C   0  0
   37.7310   -6.4880    0.0000 C   0  0
   37.7310   -7.3130    0.0000 C   0  0
   37.0170   -7.7260    0.0000 C   0  0
   36.3020   -7.3130    0.0000 C   0  0
   35.5880   -7.7260    0.0000 C   0  0
   34.8730   -7.3130    0.0000 C   0  0
   34.1590   -7.7260    0.0000 C   0  0
   33.4440   -7.3130    0.0000 C   0  0
   32.7300   -7.7260    0.0000 C   0  0
   32.0160   -7.3130    0.0000 C   0  0
   31.3010   -7.7260    0.0000 C   0  0
   30.5860   -7.3130    0.0000 C   0  0
   29.8720   -7.7260    0.0000 C   0  0
   29.8720   -8.5510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))

> <Source_Id>
HMDB08636

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15311

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.0490   -7.8020    0.0000 C   0  0
   29.0490   -6.9770    0.0000 C   0  0  1  0  0  0
   28.3340   -6.5640    0.0000 C   0  0
   28.3340   -8.2140    0.0000 O   0  0
   27.6200   -6.9770    0.0000 O   0  0
   29.7630   -6.5640    0.0000 O   0  0
   28.3340   -9.0390    0.0000 P   0  0
   29.1590   -9.0390    0.0000 O   0  0
   27.5090   -9.0390    0.0000 O   0  5
   28.3340   -9.8640    0.0000 O   0  0
   27.6200  -10.2770    0.0000 C   0  0
   27.6200  -11.1020    0.0000 C   0  0
   26.9050  -11.5140    0.0000 N   0  3
   26.4930  -10.8000    0.0000 C   0  0
   27.3180  -12.2290    0.0000 C   0  0
   26.1910  -11.9270    0.0000 C   0  0
   22.6180   -8.2140    0.0000 C   0  0
   23.3330   -7.8020    0.0000 C   0  0
   24.0470   -8.2140    0.0000 C   0  0
   24.0470   -9.0390    0.0000 C   0  0
   24.7620   -9.4520    0.0000 C   0  0
   24.7620  -10.2770    0.0000 C   0  0
   24.0470  -10.6890    0.0000 C   0  0
   23.3330  -10.2770    0.0000 C   0  0
   22.6180  -10.6890    0.0000 C   0  0
   21.9040  -10.2770    0.0000 C   0  0
   21.9040   -9.4520    0.0000 C   0  0
   21.1900   -9.0390    0.0000 C   0  0
   21.1900   -8.2140    0.0000 C   0  0
   21.9040   -7.8020    0.0000 C   0  0
   21.9040   -6.9770    0.0000 C   0  0
   22.6180   -6.5640    0.0000 C   0  0
   23.3330   -6.9770    0.0000 C   0  0
   24.0470   -6.5640    0.0000 C   0  0
   24.7620   -6.9770    0.0000 C   0  0
   25.4760   -6.5640    0.0000 C   0  0
   26.1910   -6.9770    0.0000 C   0  0
   26.9050   -6.5640    0.0000 C   0  0
   26.9050   -5.7390    0.0000 O   0  0
   35.4790   -4.0890    0.0000 C   0  0
   36.1930   -4.5020    0.0000 C   0  0
   36.9080   -4.0890    0.0000 C   0  0
   37.6220   -4.5020    0.0000 C   0  0
   38.3370   -4.0890    0.0000 C   0  0
   39.0510   -4.5020    0.0000 C   0  0
   39.0510   -5.3270    0.0000 C   0  0
   38.3370   -5.7390    0.0000 C   0  0
   38.3370   -6.5640    0.0000 C   0  0
   37.6220   -6.9770    0.0000 C   0  0
   36.9080   -6.5640    0.0000 C   0  0
   36.1930   -6.9770    0.0000 C   0  0
   35.4790   -6.5640    0.0000 C   0  0
   34.7640   -6.9770    0.0000 C   0  0
   34.0500   -6.5640    0.0000 C   0  0
   33.3360   -6.9770    0.0000 C   0  0
   32.6210   -6.5640    0.0000 C   0  0
   31.9060   -6.9770    0.0000 C   0  0
   31.1920   -6.5640    0.0000 C   0  0
   30.4780   -6.9770    0.0000 C   0  0
   30.4780   -7.8020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08637

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15312

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.6000   -8.5500    0.0000 C   0  0
   18.8850   -8.9630    0.0000 C   0  0  1  0  0  0
   18.1710   -8.5500    0.0000 C   0  0
   20.3140   -8.9630    0.0000 O   0  0
   17.4560   -8.9630    0.0000 O   0  0
   18.8850   -9.7880    0.0000 O   0  0
   21.0290   -8.5500    0.0000 P   0  0
   21.4410   -9.2650    0.0000 O   0  0
   20.6160   -7.8360    0.0000 O   0  5
   21.7430   -8.1380    0.0000 O   0  0
   22.4580   -8.5500    0.0000 C   0  0
   23.1720   -8.1380    0.0000 C   0  0
   23.8870   -8.5500    0.0000 N   0  3
   24.2990   -7.8360    0.0000 C   0  0
   24.6010   -8.9630    0.0000 C   0  0
   23.4740   -9.2650    0.0000 C   0  0
   12.4550  -10.2000    0.0000 C   0  0
   13.1700   -9.7880    0.0000 C   0  0
   13.8840  -10.2000    0.0000 C   0  0
   13.8840  -11.0250    0.0000 C   0  0
   14.5980  -11.4380    0.0000 C   0  0
   14.5980  -12.2630    0.0000 C   0  0
   13.8840  -12.6750    0.0000 C   0  0
   13.1700  -12.2630    0.0000 C   0  0
   12.4550  -12.6750    0.0000 C   0  0
   11.7410  -12.2630    0.0000 C   0  0
   11.7410  -11.4380    0.0000 C   0  0
   11.0260  -11.0250    0.0000 C   0  0
   11.0260  -10.2000    0.0000 C   0  0
   11.7410   -9.7880    0.0000 C   0  0
   11.7410   -8.9630    0.0000 C   0  0
   12.4550   -8.5500    0.0000 C   0  0
   13.1700   -8.9630    0.0000 C   0  0
   13.8840   -8.5500    0.0000 C   0  0
   14.5980   -8.9630    0.0000 C   0  0
   15.3130   -8.5500    0.0000 C   0  0
   16.0270   -8.9630    0.0000 C   0  0
   16.7420   -8.5500    0.0000 C   0  0
   16.7420   -7.7250    0.0000 O   0  0
   25.3160  -13.5000    0.0000 C   0  0
   24.6010  -13.9130    0.0000 C   0  0
   23.8870  -13.5000    0.0000 C   0  0
   23.1720  -13.9130    0.0000 C   0  0
   22.4580  -13.5000    0.0000 C   0  0
   21.7430  -13.9130    0.0000 C   0  0
   21.0290  -13.5000    0.0000 C   0  0
   20.3140  -13.9130    0.0000 C   0  0
   20.3140  -14.7380    0.0000 C   0  0
   19.6000  -15.1500    0.0000 C   0  0
   18.8850  -14.7380    0.0000 C   0  0
   18.1710  -15.1500    0.0000 C   0  0
   17.4560  -14.7380    0.0000 C   0  0
   17.4560  -13.9130    0.0000 C   0  0
   16.7420  -13.5000    0.0000 C   0  0
   16.7420  -12.6750    0.0000 C   0  0
   17.4560  -12.2630    0.0000 C   0  0
   17.4560  -11.4380    0.0000 C   0  0
   18.1710  -11.0250    0.0000 C   0  0
   18.1710  -10.2000    0.0000 C   0  0
   17.4560   -9.7880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08638

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15313

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   27.9180   -8.9880    0.0000 C   0  0
   27.9180   -9.8130    0.0000 C   0  0  1  0  0  0
   27.2040  -10.2260    0.0000 C   0  0
   28.6330   -8.5760    0.0000 O   0  0
   26.4890   -9.8130    0.0000 O   0  0
   28.6330  -10.2260    0.0000 O   0  0
   28.6330   -7.7510    0.0000 P   0  0
   29.4580   -7.7510    0.0000 O   0  0
   27.8080   -7.7510    0.0000 O   0  5
   28.6330   -6.9260    0.0000 O   0  0
   29.3470   -6.5130    0.0000 C   0  0
   29.3470   -5.6880    0.0000 C   0  0
   30.0620   -5.2760    0.0000 N   0  3
   30.4740   -5.9900    0.0000 C   0  0
   29.6490   -4.5610    0.0000 C   0  0
   30.7760   -4.8630    0.0000 C   0  0
   19.3440   -4.8630    0.0000 C   0  0
   20.0590   -5.2760    0.0000 C   0  0
   20.7730   -4.8630    0.0000 C   0  0
   21.4880   -5.2760    0.0000 C   0  0
   22.2020   -4.8630    0.0000 C   0  0
   22.9170   -5.2760    0.0000 C   0  0
   22.9170   -6.1010    0.0000 C   0  0
   22.2020   -6.5130    0.0000 C   0  0
   22.2020   -7.3380    0.0000 C   0  0
   21.4880   -7.7510    0.0000 C   0  0
   20.7730   -7.3380    0.0000 C   0  0
   20.0590   -7.7510    0.0000 C   0  0
   20.0590   -8.5760    0.0000 C   0  0
   20.7730   -8.9880    0.0000 C   0  0
   20.7730   -9.8130    0.0000 C   0  0
   21.4880  -10.2260    0.0000 C   0  0
   22.2020   -9.8130    0.0000 C   0  0
   22.9170  -10.2260    0.0000 C   0  0
   23.6310   -9.8130    0.0000 C   0  0
   24.3460  -10.2260    0.0000 C   0  0
   25.0600   -9.8130    0.0000 C   0  0
   25.7750  -10.2260    0.0000 C   0  0
   25.7750  -11.0510    0.0000 O   0  0
   32.2050   -8.9880    0.0000 C   0  0
   32.9190   -8.5760    0.0000 C   0  0
   32.9190   -7.7510    0.0000 C   0  0
   33.6340   -7.3380    0.0000 C   0  0
   33.6340   -6.5130    0.0000 C   0  0
   34.3480   -6.1010    0.0000 C   0  0
   35.0630   -6.5130    0.0000 C   0  0
   35.0630   -7.3380    0.0000 C   0  0
   35.7770   -7.7510    0.0000 C   0  0
   35.7770   -8.5760    0.0000 C   0  0
   35.0630   -8.9880    0.0000 C   0  0
   35.0630   -9.8130    0.0000 C   0  0
   34.3480  -10.2260    0.0000 C   0  0
   33.6340   -9.8130    0.0000 C   0  0
   32.9190  -10.2260    0.0000 C   0  0
   32.2050   -9.8130    0.0000 C   0  0
   31.4900  -10.2260    0.0000 C   0  0
   30.7760   -9.8130    0.0000 C   0  0
   30.0620  -10.2260    0.0000 C   0  0
   29.3470   -9.8130    0.0000 C   0  0
   29.3470   -8.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08639

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15314

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.7900   -7.6650    0.0000 C   0  0
   19.0760   -8.0780    0.0000 C   0  0  1  0  0  0
   18.3620   -7.6650    0.0000 C   0  0
   20.5050   -8.0780    0.0000 O   0  0
   17.6470   -8.0780    0.0000 O   0  0
   19.0760   -8.9030    0.0000 O   0  0
   21.2190   -7.6650    0.0000 P   0  0
   21.6320   -8.3800    0.0000 O   0  0
   20.8070   -6.9510    0.0000 O   0  5
   21.9340   -7.2530    0.0000 O   0  0
   22.6480   -7.6650    0.0000 C   0  0
   23.3630   -7.2530    0.0000 C   0  0
   24.0770   -7.6650    0.0000 N   0  3
   24.4900   -6.9510    0.0000 C   0  0
   24.7920   -8.0780    0.0000 C   0  0
   23.6650   -8.3800    0.0000 C   0  0
   12.6460   -9.3150    0.0000 C   0  0
   13.3600   -8.9030    0.0000 C   0  0
   14.0750   -9.3150    0.0000 C   0  0
   14.0750  -10.1400    0.0000 C   0  0
   14.7890  -10.5530    0.0000 C   0  0
   14.7890  -11.3780    0.0000 C   0  0
   14.0750  -11.7900    0.0000 C   0  0
   13.3600  -11.3780    0.0000 C   0  0
   12.6460  -11.7900    0.0000 C   0  0
   11.9310  -11.3780    0.0000 C   0  0
   11.9310  -10.5530    0.0000 C   0  0
   11.2170  -10.1400    0.0000 C   0  0
   11.2170   -9.3150    0.0000 C   0  0
   11.9310   -8.9030    0.0000 C   0  0
   11.9310   -8.0780    0.0000 C   0  0
   12.6460   -7.6650    0.0000 C   0  0
   13.3600   -8.0780    0.0000 C   0  0
   14.0750   -7.6650    0.0000 C   0  0
   14.7890   -8.0780    0.0000 C   0  0
   15.5040   -7.6650    0.0000 C   0  0
   16.2180   -8.0780    0.0000 C   0  0
   16.9330   -7.6650    0.0000 C   0  0
   16.9330   -6.8400    0.0000 O   0  0
   18.3620  -12.6150    0.0000 C   0  0
   18.3620  -11.7900    0.0000 C   0  0
   19.0760  -11.3780    0.0000 C   0  0
   19.7900  -11.7900    0.0000 C   0  0
   20.5050  -11.3780    0.0000 C   0  0
   21.2190  -11.7900    0.0000 C   0  0
   21.2190  -12.6150    0.0000 C   0  0
   20.5050  -13.0280    0.0000 C   0  0
   20.5050  -13.8530    0.0000 C   0  0
   19.7900  -14.2650    0.0000 C   0  0
   19.0760  -13.8530    0.0000 C   0  0
   18.3620  -14.2650    0.0000 C   0  0
   17.6470  -13.8530    0.0000 C   0  0
   17.6470  -13.0280    0.0000 C   0  0
   16.9330  -12.6150    0.0000 C   0  0
   16.9330  -11.7900    0.0000 C   0  0
   17.6470  -11.3780    0.0000 C   0  0
   17.6470  -10.5530    0.0000 C   0  0
   18.3620  -10.1400    0.0000 C   0  0
   18.3620   -9.3150    0.0000 C   0  0
   17.6470   -8.9030    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08640

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15315

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   30.5510   -8.5830    0.0000 C   0  0
   30.5510   -9.4080    0.0000 C   0  0  1  0  0  0
   29.8360   -9.8210    0.0000 C   0  0
   31.2650   -8.1710    0.0000 O   0  0
   29.1220   -9.4080    0.0000 O   0  0
   31.2650   -9.8210    0.0000 O   0  0
   31.2650   -7.3460    0.0000 P   0  0
   32.0900   -7.3460    0.0000 O   0  0
   30.4400   -7.3460    0.0000 O   0  5
   31.2650   -6.5210    0.0000 O   0  0
   31.9800   -6.1080    0.0000 C   0  0
   31.9800   -5.2830    0.0000 C   0  0
   32.6940   -4.8710    0.0000 N   0  3
   33.1070   -5.5850    0.0000 C   0  0
   32.2820   -4.1560    0.0000 C   0  0
   33.4090   -4.4580    0.0000 C   0  0
   21.9770   -4.4580    0.0000 C   0  0
   22.6920   -4.8710    0.0000 C   0  0
   23.4060   -4.4580    0.0000 C   0  0
   24.1210   -4.8710    0.0000 C   0  0
   24.8350   -4.4580    0.0000 C   0  0
   25.5500   -4.8710    0.0000 C   0  0
   25.5500   -5.6960    0.0000 C   0  0
   24.8350   -6.1080    0.0000 C   0  0
   24.8350   -6.9330    0.0000 C   0  0
   24.1210   -7.3460    0.0000 C   0  0
   23.4060   -6.9330    0.0000 C   0  0
   22.6920   -7.3460    0.0000 C   0  0
   22.6920   -8.1710    0.0000 C   0  0
   23.4060   -8.5830    0.0000 C   0  0
   23.4060   -9.4080    0.0000 C   0  0
   24.1210   -9.8210    0.0000 C   0  0
   24.8350   -9.4080    0.0000 C   0  0
   25.5500   -9.8210    0.0000 C   0  0
   26.2640   -9.4080    0.0000 C   0  0
   26.9790   -9.8210    0.0000 C   0  0
   27.6930   -9.4080    0.0000 C   0  0
   28.4080   -9.8210    0.0000 C   0  0
   28.4080  -10.6460    0.0000 O   0  0
   34.1230   -7.3460    0.0000 C   0  0
   34.8380   -6.9330    0.0000 C   0  0
   34.8380   -6.1080    0.0000 C   0  0
   35.5520   -5.6960    0.0000 C   0  0
   36.2670   -6.1080    0.0000 C   0  0
   36.9810   -5.6960    0.0000 C   0  0
   37.6960   -6.1080    0.0000 C   0  0
   37.6960   -6.9330    0.0000 C   0  0
   38.4100   -7.3460    0.0000 C   0  0
   38.4100   -8.1710    0.0000 C   0  0
   37.6960   -8.5830    0.0000 C   0  0
   37.6960   -9.4080    0.0000 C   0  0
   36.9810   -9.8210    0.0000 C   0  0
   36.2670   -9.4080    0.0000 C   0  0
   35.5520   -9.8210    0.0000 C   0  0
   34.8380   -9.4080    0.0000 C   0  0
   34.1230   -9.8210    0.0000 C   0  0
   33.4090   -9.4080    0.0000 C   0  0
   32.6940   -9.8210    0.0000 C   0  0
   31.9800   -9.4080    0.0000 C   0  0
   31.9800   -8.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08641

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15316

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   16.3260   -8.0150    0.0000 C   0  0
   15.6120   -8.4270    0.0000 C   0  0  1  0  0  0
   14.8980   -8.0150    0.0000 C   0  0
   17.0410   -8.4270    0.0000 O   0  0
   14.1830   -8.4270    0.0000 O   0  0
   15.6120   -9.2520    0.0000 O   0  0
   17.7550   -8.0150    0.0000 P   0  0
   18.1680   -8.7290    0.0000 O   0  0
   17.3430   -7.3000    0.0000 O   0  5
   18.4700   -7.6020    0.0000 O   0  0
   19.1840   -8.0150    0.0000 C   0  0
   19.8990   -7.6020    0.0000 C   0  0
   20.6130   -8.0150    0.0000 N   0  3
   21.0260   -7.3000    0.0000 C   0  0
   21.3280   -8.4270    0.0000 C   0  0
   20.2010   -8.7290    0.0000 C   0  0
    9.1820   -9.6650    0.0000 C   0  0
    9.8960   -9.2520    0.0000 C   0  0
   10.6110   -9.6650    0.0000 C   0  0
   10.6110  -10.4900    0.0000 C   0  0
   11.3250  -10.9020    0.0000 C   0  0
   11.3250  -11.7270    0.0000 C   0  0
   10.6110  -12.1400    0.0000 C   0  0
    9.8960  -11.7270    0.0000 C   0  0
    9.1820  -12.1400    0.0000 C   0  0
    8.4670  -11.7270    0.0000 C   0  0
    8.4670  -10.9020    0.0000 C   0  0
    7.7530  -10.4900    0.0000 C   0  0
    7.7530   -9.6650    0.0000 C   0  0
    8.4670   -9.2520    0.0000 C   0  0
    8.4670   -8.4270    0.0000 C   0  0
    9.1820   -8.0150    0.0000 C   0  0
    9.8960   -8.4270    0.0000 C   0  0
   10.6110   -8.0150    0.0000 C   0  0
   11.3250   -8.4270    0.0000 C   0  0
   12.0400   -8.0150    0.0000 C   0  0
   12.7540   -8.4270    0.0000 C   0  0
   13.4680   -8.0150    0.0000 C   0  0
   13.4680   -7.1900    0.0000 O   0  0
   15.6120  -11.7270    0.0000 C   0  0
   15.6120  -10.9020    0.0000 C   0  0
   16.3260  -10.4900    0.0000 C   0  0
   17.0410  -10.9020    0.0000 C   0  0
   17.0410  -11.7270    0.0000 C   0  0
   17.7550  -12.1400    0.0000 C   0  0
   17.7550  -12.9650    0.0000 C   0  0
   17.0410  -13.3770    0.0000 C   0  0
   17.0410  -14.2020    0.0000 C   0  0
   16.3260  -14.6150    0.0000 C   0  0
   15.6120  -14.2020    0.0000 C   0  0
   14.8980  -14.6150    0.0000 C   0  0
   14.1830  -14.2020    0.0000 C   0  0
   14.1830  -13.3770    0.0000 C   0  0
   13.4680  -12.9650    0.0000 C   0  0
   13.4680  -12.1400    0.0000 C   0  0
   14.1830  -11.7270    0.0000 C   0  0
   14.1830  -10.9020    0.0000 C   0  0
   14.8980  -10.4900    0.0000 C   0  0
   14.8980   -9.6650    0.0000 C   0  0
   14.1830   -9.2520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08642

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15317

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   30.2670  -11.2110    0.0000 C   0  0
   30.2670  -12.0360    0.0000 C   0  0  1  0  0  0
   29.5520  -12.4490    0.0000 C   0  0
   30.9810  -10.7990    0.0000 O   0  0
   28.8380  -12.0360    0.0000 O   0  0
   30.9810  -12.4490    0.0000 O   0  0
   30.9810   -9.9740    0.0000 P   0  0
   30.1560   -9.9740    0.0000 O   0  0
   31.8060   -9.9740    0.0000 O   0  5
   30.9810   -9.1490    0.0000 O   0  0
   31.6960   -8.7360    0.0000 C   0  0
   31.6960   -7.9110    0.0000 C   0  0
   32.4100   -7.4990    0.0000 N   0  3
   32.8230   -8.2130    0.0000 C   0  0
   31.9980   -6.7840    0.0000 C   0  0
   33.1250   -7.0860    0.0000 C   0  0
   21.6930  -16.9860    0.0000 C   0  0
   22.4080  -17.3990    0.0000 C   0  0
   23.1220  -16.9860    0.0000 C   0  0
   23.8360  -17.3990    0.0000 C   0  0
   24.5510  -16.9860    0.0000 C   0  0
   25.2650  -17.3990    0.0000 C   0  0
   25.9800  -16.9860    0.0000 C   0  0
   25.9800  -16.1610    0.0000 C   0  0
   26.6940  -15.7490    0.0000 C   0  0
   26.6940  -14.9240    0.0000 C   0  0
   25.9800  -14.5110    0.0000 C   0  0
   25.2650  -14.9240    0.0000 C   0  0
   24.5510  -14.5110    0.0000 C   0  0
   24.5510  -13.6860    0.0000 C   0  0
   23.8360  -13.2740    0.0000 C   0  0
   23.8360  -12.4490    0.0000 C   0  0
   24.5510  -12.0360    0.0000 C   0  0
   25.2650  -12.4490    0.0000 C   0  0
   25.9800  -12.0360    0.0000 C   0  0
   26.6940  -12.4490    0.0000 C   0  0
   27.4090  -12.0360    0.0000 C   0  0
   28.1230  -12.4490    0.0000 C   0  0
   28.1230  -13.2740    0.0000 O   0  0
   46.7000  -12.4490    0.0000 C   0  0
   45.9850  -12.0360    0.0000 C   0  0
   45.2710  -12.4490    0.0000 C   0  0
   44.5560  -12.0360    0.0000 C   0  0
   43.8420  -12.4490    0.0000 C   0  0
   43.1270  -12.0360    0.0000 C   0  0
   42.4130  -12.4490    0.0000 C   0  0
   41.6980  -12.0360    0.0000 C   0  0
   40.9840  -12.4490    0.0000 C   0  0
   40.2690  -12.0360    0.0000 C   0  0
   39.5550  -12.4490    0.0000 C   0  0
   38.8400  -12.0360    0.0000 C   0  0
   38.1260  -12.4490    0.0000 C   0  0
   37.4110  -12.0360    0.0000 C   0  0
   36.6970  -12.4490    0.0000 C   0  0
   35.9820  -12.0360    0.0000 C   0  0
   35.2680  -12.4490    0.0000 C   0  0
   34.5540  -12.0360    0.0000 C   0  0
   33.8390  -12.4490    0.0000 C   0  0
   33.1250  -12.0360    0.0000 C   0  0
   32.4100  -12.4490    0.0000 C   0  0
   31.6960  -12.0360    0.0000 C   0  0
   31.6960  -11.2110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:0)

> <Source_Id>
HMDB08643

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15318

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   27.2340   -7.2450    0.0000 C   0  0
   27.2340   -6.4200    0.0000 C   0  0  1  0  0  0
   26.5200   -6.0070    0.0000 C   0  0
   26.5200   -7.6570    0.0000 O   0  0
   25.8050   -6.4200    0.0000 O   0  0
   27.9480   -6.0070    0.0000 O   0  0
   26.5200   -8.4820    0.0000 P   0  0
   27.3450   -8.4820    0.0000 O   0  0
   25.6950   -8.4820    0.0000 O   0  5
   26.5200   -9.3070    0.0000 O   0  0
   25.8050   -9.7200    0.0000 C   0  0
   25.8050  -10.5450    0.0000 C   0  0
   25.0910  -10.9570    0.0000 N   0  3
   24.6780  -10.2430    0.0000 C   0  0
   25.5030  -11.6720    0.0000 C   0  0
   24.3760  -11.3700    0.0000 C   0  0
   20.8040   -7.6570    0.0000 C   0  0
   21.5180   -7.2450    0.0000 C   0  0
   22.2330   -7.6570    0.0000 C   0  0
   22.2330   -8.4820    0.0000 C   0  0
   22.9470   -8.8950    0.0000 C   0  0
   22.9470   -9.7200    0.0000 C   0  0
   22.2330  -10.1320    0.0000 C   0  0
   21.5180   -9.7200    0.0000 C   0  0
   20.8040  -10.1320    0.0000 C   0  0
   20.0890   -9.7200    0.0000 C   0  0
   20.0890   -8.8950    0.0000 C   0  0
   19.3750   -8.4820    0.0000 C   0  0
   19.3750   -7.6570    0.0000 C   0  0
   20.0890   -7.2450    0.0000 C   0  0
   20.0890   -6.4200    0.0000 C   0  0
   20.8040   -6.0070    0.0000 C   0  0
   21.5180   -6.4200    0.0000 C   0  0
   22.2330   -6.0070    0.0000 C   0  0
   22.9470   -6.4200    0.0000 C   0  0
   23.6620   -6.0070    0.0000 C   0  0
   24.3760   -6.4200    0.0000 C   0  0
   25.0910   -6.0070    0.0000 C   0  0
   25.0910   -5.1820    0.0000 O   0  0
   35.0930   -1.0570    0.0000 C   0  0
   35.8080   -1.4700    0.0000 C   0  0
   35.8080   -2.2950    0.0000 C   0  0
   36.5220   -2.7070    0.0000 C   0  0
   36.5220   -3.5320    0.0000 C   0  0
   37.2370   -3.9450    0.0000 C   0  0
   37.2370   -4.7700    0.0000 C   0  0
   37.9510   -5.1820    0.0000 C   0  0
   37.9510   -6.0070    0.0000 C   0  0
   37.2370   -6.4200    0.0000 C   0  0
   36.5220   -6.0070    0.0000 C   0  0
   35.8080   -6.4200    0.0000 C   0  0
   35.0930   -6.0070    0.0000 C   0  0
   34.3790   -6.4200    0.0000 C   0  0
   33.6640   -6.0070    0.0000 C   0  0
   32.9500   -6.4200    0.0000 C   0  0
   32.2350   -6.0070    0.0000 C   0  0
   31.5210   -6.4200    0.0000 C   0  0
   30.8060   -6.0070    0.0000 C   0  0
   30.0920   -6.4200    0.0000 C   0  0
   29.3780   -6.0070    0.0000 C   0  0
   28.6630   -6.4200    0.0000 C   0  0
   28.6630   -7.2450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:1(13Z))

> <Source_Id>
HMDB08644

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15319

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   25.0730   -7.8900    0.0000 C   0  0
   25.0730   -7.0660    0.0000 C   0  0  1  0  0  0
   24.3580   -6.6530    0.0000 C   0  0
   24.3580   -8.3030    0.0000 O   0  0
   23.6440   -7.0660    0.0000 O   0  0
   25.7870   -6.6530    0.0000 O   0  0
   24.3580   -9.1280    0.0000 P   0  0
   25.1830   -9.1280    0.0000 O   0  0
   23.5330   -9.1280    0.0000 O   0  5
   24.3580   -9.9530    0.0000 O   0  0
   23.6440  -10.3660    0.0000 C   0  0
   23.6440  -11.1900    0.0000 C   0  0
   22.9290  -11.6030    0.0000 N   0  3
   22.5170  -10.8880    0.0000 C   0  0
   23.3420  -12.3180    0.0000 C   0  0
   22.2150  -12.0160    0.0000 C   0  0
   18.6420   -8.3030    0.0000 C   0  0
   19.3570   -7.8900    0.0000 C   0  0
   20.0710   -8.3030    0.0000 C   0  0
   20.0710   -9.1280    0.0000 C   0  0
   20.7860   -9.5400    0.0000 C   0  0
   20.7860  -10.3660    0.0000 C   0  0
   20.0710  -10.7780    0.0000 C   0  0
   19.3570  -10.3660    0.0000 C   0  0
   18.6420  -10.7780    0.0000 C   0  0
   17.9280  -10.3660    0.0000 C   0  0
   17.9280   -9.5400    0.0000 C   0  0
   17.2140   -9.1280    0.0000 C   0  0
   17.2140   -8.3030    0.0000 C   0  0
   17.9280   -7.8900    0.0000 C   0  0
   17.9280   -7.0660    0.0000 C   0  0
   18.6420   -6.6530    0.0000 C   0  0
   19.3570   -7.0660    0.0000 C   0  0
   20.0710   -6.6530    0.0000 C   0  0
   20.7860   -7.0660    0.0000 C   0  0
   21.5000   -6.6530    0.0000 C   0  0
   22.2150   -7.0660    0.0000 C   0  0
   22.9290   -6.6530    0.0000 C   0  0
   22.9290   -5.8280    0.0000 O   0  0
   32.9320   -4.1780    0.0000 C   0  0
   33.6460   -4.5900    0.0000 C   0  0
   34.3610   -4.1780    0.0000 C   0  0
   35.0750   -4.5900    0.0000 C   0  0
   35.7900   -4.1780    0.0000 C   0  0
   36.5040   -4.5900    0.0000 C   0  0
   36.5040   -5.4160    0.0000 C   0  0
   35.7900   -5.8280    0.0000 C   0  0
   35.7900   -6.6530    0.0000 C   0  0
   35.0750   -7.0660    0.0000 C   0  0
   34.3610   -6.6530    0.0000 C   0  0
   33.6460   -7.0660    0.0000 C   0  0
   32.9320   -6.6530    0.0000 C   0  0
   32.2170   -7.0660    0.0000 C   0  0
   31.5030   -6.6530    0.0000 C   0  0
   30.7880   -7.0660    0.0000 C   0  0
   30.0740   -6.6530    0.0000 C   0  0
   29.3600   -7.0660    0.0000 C   0  0
   28.6450   -6.6530    0.0000 C   0  0
   27.9310   -7.0660    0.0000 C   0  0
   27.2160   -6.6530    0.0000 C   0  0
   26.5020   -7.0660    0.0000 C   0  0
   26.5020   -7.8900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08645

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15320

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   27.9330   -7.9390    0.0000 C   0  0
   27.9330   -7.1140    0.0000 C   0  0  1  0  0  0
   27.2190   -6.7020    0.0000 C   0  0
   27.2190   -8.3520    0.0000 O   0  0
   26.5040   -7.1140    0.0000 O   0  0
   28.6480   -6.7020    0.0000 O   0  0
   27.2190   -9.1770    0.0000 P   0  0
   28.0440   -9.1770    0.0000 O   0  0
   26.3940   -9.1770    0.0000 O   0  5
   27.2190  -10.0020    0.0000 O   0  0
   26.5040  -10.4140    0.0000 C   0  0
   26.5040  -11.2390    0.0000 C   0  0
   25.7900  -11.6520    0.0000 N   0  3
   25.3770  -10.9370    0.0000 C   0  0
   26.2020  -12.3660    0.0000 C   0  0
   25.0750  -12.0640    0.0000 C   0  0
   21.5030   -8.3520    0.0000 C   0  0
   22.2180   -7.9390    0.0000 C   0  0
   22.9320   -8.3520    0.0000 C   0  0
   22.9320   -9.1770    0.0000 C   0  0
   23.6460   -9.5890    0.0000 C   0  0
   23.6460  -10.4140    0.0000 C   0  0
   22.9320  -10.8270    0.0000 C   0  0
   22.2180  -10.4140    0.0000 C   0  0
   21.5030  -10.8270    0.0000 C   0  0
   20.7890  -10.4140    0.0000 C   0  0
   20.7890   -9.5890    0.0000 C   0  0
   20.0740   -9.1770    0.0000 C   0  0
   20.0740   -8.3520    0.0000 C   0  0
   20.7890   -7.9390    0.0000 C   0  0
   20.7890   -7.1140    0.0000 C   0  0
   21.5030   -6.7020    0.0000 C   0  0
   22.2180   -7.1140    0.0000 C   0  0
   22.9320   -6.7020    0.0000 C   0  0
   23.6460   -7.1140    0.0000 C   0  0
   24.3610   -6.7020    0.0000 C   0  0
   25.0750   -7.1140    0.0000 C   0  0
   25.7900   -6.7020    0.0000 C   0  0
   25.7900   -5.8770    0.0000 O   0  0
   33.6490   -5.4640    0.0000 C   0  0
   32.9350   -5.8770    0.0000 C   0  0
   32.2200   -5.4640    0.0000 C   0  0
   32.2200   -4.6390    0.0000 C   0  0
   31.5060   -4.2270    0.0000 C   0  0
   31.5060   -3.4020    0.0000 C   0  0
   32.2200   -2.9890    0.0000 C   0  0
   32.9350   -3.4020    0.0000 C   0  0
   33.6490   -2.9890    0.0000 C   0  0
   34.3640   -3.4020    0.0000 C   0  0
   34.3640   -4.2270    0.0000 C   0  0
   35.0780   -4.6390    0.0000 C   0  0
   35.0780   -5.4640    0.0000 C   0  0
   34.3640   -5.8770    0.0000 C   0  0
   34.3640   -6.7020    0.0000 C   0  0
   33.6490   -7.1140    0.0000 C   0  0
   32.9350   -6.7020    0.0000 C   0  0
   32.2200   -7.1140    0.0000 C   0  0
   31.5060   -6.7020    0.0000 C   0  0
   30.7910   -7.1140    0.0000 C   0  0
   30.0770   -6.7020    0.0000 C   0  0
   29.3620   -7.1140    0.0000 C   0  0
   29.3620   -7.9390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08646

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15321

> <Molecular_Formula>
C52H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.624756

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   19.5620   -8.1690    0.0000 C   0  0
   18.8470   -8.5810    0.0000 C   0  0  1  0  0  0
   18.1330   -8.1690    0.0000 C   0  0
   20.2760   -8.5810    0.0000 O   0  0
   17.4180   -8.5810    0.0000 O   0  0
   18.8470   -9.4060    0.0000 O   0  0
   20.9910   -8.1690    0.0000 P   0  0
   21.4030   -8.8830    0.0000 O   0  0
   20.5780   -7.4540    0.0000 O   0  5
   21.7050   -7.7560    0.0000 O   0  0
   22.4200   -8.1690    0.0000 C   0  0
   23.1340   -7.7560    0.0000 C   0  0
   23.8490   -8.1690    0.0000 N   0  3
   24.2610   -7.4540    0.0000 C   0  0
   24.5630   -8.5810    0.0000 C   0  0
   23.4360   -8.8830    0.0000 C   0  0
   12.4170   -9.8190    0.0000 C   0  0
   13.1320   -9.4060    0.0000 C   0  0
   13.8460   -9.8190    0.0000 C   0  0
   13.8460  -10.6440    0.0000 C   0  0
   14.5610  -11.0560    0.0000 C   0  0
   14.5610  -11.8810    0.0000 C   0  0
   13.8460  -12.2940    0.0000 C   0  0
   13.1320  -11.8810    0.0000 C   0  0
   12.4170  -12.2940    0.0000 C   0  0
   11.7030  -11.8810    0.0000 C   0  0
   11.7030  -11.0560    0.0000 C   0  0
   10.9880  -10.6440    0.0000 C   0  0
   10.9880   -9.8190    0.0000 C   0  0
   11.7030   -9.4060    0.0000 C   0  0
   11.7030   -8.5810    0.0000 C   0  0
   12.4170   -8.1690    0.0000 C   0  0
   13.1320   -8.5810    0.0000 C   0  0
   13.8460   -8.1690    0.0000 C   0  0
   14.5610   -8.5810    0.0000 C   0  0
   15.2750   -8.1690    0.0000 C   0  0
   15.9900   -8.5810    0.0000 C   0  0
   16.7040   -8.1690    0.0000 C   0  0
   16.7040   -7.3440    0.0000 O   0  0
   23.1340  -14.3560    0.0000 C   0  0
   22.4200  -14.7690    0.0000 C   0  0
   22.4200  -15.5940    0.0000 C   0  0
   21.7050  -16.0060    0.0000 C   0  0
   21.7050  -16.8310    0.0000 C   0  0
   20.9910  -17.2440    0.0000 C   0  0
   20.2760  -16.8310    0.0000 C   0  0
   20.2760  -16.0060    0.0000 C   0  0
   19.5620  -15.5940    0.0000 C   0  0
   19.5620  -14.7690    0.0000 C   0  0
   20.2760  -14.3560    0.0000 C   0  0
   20.2760  -13.5310    0.0000 C   0  0
   20.9910  -13.1190    0.0000 C   0  0
   21.7050  -13.5310    0.0000 C   0  0
   22.4200  -13.1190    0.0000 C   0  0
   22.4200  -12.2940    0.0000 C   0  0
   21.7050  -11.8810    0.0000 C   0  0
   20.9910  -12.2940    0.0000 C   0  0
   20.2760  -11.8810    0.0000 C   0  0
   20.2760  -11.0560    0.0000 C   0  0
   19.5620  -10.6440    0.0000 C   0  0
   19.5620   -9.8190    0.0000 C   0  0
   20.2760   -9.4060    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08647

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15322

> <Molecular_Formula>
C52H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   26.5980   -7.4110    0.0000 C   0  0
   26.5980   -6.5860    0.0000 C   0  0  1  0  0  0
   25.8840   -6.1740    0.0000 C   0  0
   25.8840   -7.8240    0.0000 O   0  0
   25.1690   -6.5860    0.0000 O   0  0
   27.3120   -6.1740    0.0000 O   0  0
   25.8840   -8.6490    0.0000 P   0  0
   26.7090   -8.6490    0.0000 O   0  0
   25.0590   -8.6490    0.0000 O   0  5
   25.8840   -9.4740    0.0000 O   0  0
   25.1690   -9.8860    0.0000 C   0  0
   25.1690  -10.7110    0.0000 C   0  0
   24.4550  -11.1240    0.0000 N   0  3
   24.0420  -10.4090    0.0000 C   0  0
   24.8670  -11.8380    0.0000 C   0  0
   23.7400  -11.5360    0.0000 C   0  0
   20.1680   -7.8240    0.0000 C   0  0
   20.8820   -7.4110    0.0000 C   0  0
   21.5970   -7.8240    0.0000 C   0  0
   21.5970   -8.6490    0.0000 C   0  0
   22.3110   -9.0610    0.0000 C   0  0
   22.3110   -9.8860    0.0000 C   0  0
   21.5970  -10.2990    0.0000 C   0  0
   20.8820   -9.8860    0.0000 C   0  0
   20.1680  -10.2990    0.0000 C   0  0
   19.4530   -9.8860    0.0000 C   0  0
   19.4530   -9.0610    0.0000 C   0  0
   18.7390   -8.6490    0.0000 C   0  0
   18.7390   -7.8240    0.0000 C   0  0
   19.4530   -7.4110    0.0000 C   0  0
   19.4530   -6.5860    0.0000 C   0  0
   20.1680   -6.1740    0.0000 C   0  0
   20.8820   -6.5860    0.0000 C   0  0
   21.5970   -6.1740    0.0000 C   0  0
   22.3110   -6.5860    0.0000 C   0  0
   23.0260   -6.1740    0.0000 C   0  0
   23.7400   -6.5860    0.0000 C   0  0
   24.4550   -6.1740    0.0000 C   0  0
   24.4550   -5.3490    0.0000 O   0  0
   30.8850   -4.9360    0.0000 C   0  0
   30.1700   -5.3490    0.0000 C   0  0
   29.4560   -4.9360    0.0000 C   0  0
   29.4560   -4.1110    0.0000 C   0  0
   30.1700   -3.6990    0.0000 C   0  0
   30.1700   -2.8740    0.0000 C   0  0
   30.8850   -2.4610    0.0000 C   0  0
   31.5990   -2.8740    0.0000 C   0  0
   32.3140   -2.4610    0.0000 C   0  0
   33.0280   -2.8740    0.0000 C   0  0
   33.0280   -3.6990    0.0000 C   0  0
   33.7430   -4.1110    0.0000 C   0  0
   33.7430   -4.9360    0.0000 C   0  0
   33.0280   -5.3490    0.0000 C   0  0
   33.0280   -6.1740    0.0000 C   0  0
   32.3140   -6.5860    0.0000 C   0  0
   31.5990   -6.1740    0.0000 C   0  0
   30.8850   -6.5860    0.0000 C   0  0
   30.1700   -6.1740    0.0000 C   0  0
   29.4560   -6.5860    0.0000 C   0  0
   28.7420   -6.1740    0.0000 C   0  0
   28.0270   -6.5860    0.0000 C   0  0
   28.0270   -7.4110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08648

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15323

> <Molecular_Formula>
C52H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   17.3310   -8.2140    0.0000 C   0  0
   16.6160   -8.6270    0.0000 C   0  0  1  0  0  0
   15.9020   -8.2140    0.0000 C   0  0
   18.0450   -8.6270    0.0000 O   0  0
   15.1880   -8.6270    0.0000 O   0  0
   16.6160   -9.4520    0.0000 O   0  0
   18.7600   -8.2140    0.0000 P   0  0
   19.1720   -8.9290    0.0000 O   0  0
   18.3470   -7.5000    0.0000 O   0  5
   19.4740   -7.8020    0.0000 O   0  0
   20.1890   -8.2140    0.0000 C   0  0
   20.9030   -7.8020    0.0000 C   0  0
   21.6180   -8.2140    0.0000 N   0  3
   22.0300   -7.5000    0.0000 C   0  0
   22.3320   -8.6270    0.0000 C   0  0
   21.2050   -8.9290    0.0000 C   0  0
   10.1860   -9.8640    0.0000 C   0  0
   10.9010   -9.4520    0.0000 C   0  0
   11.6150   -9.8640    0.0000 C   0  0
   11.6150  -10.6900    0.0000 C   0  0
   12.3300  -11.1020    0.0000 C   0  0
   12.3300  -11.9270    0.0000 C   0  0
   11.6150  -12.3400    0.0000 C   0  0
   10.9010  -11.9270    0.0000 C   0  0
   10.1860  -12.3400    0.0000 C   0  0
    9.4720  -11.9270    0.0000 C   0  0
    9.4720  -11.1020    0.0000 C   0  0
    8.7570  -10.6900    0.0000 C   0  0
    8.7570   -9.8640    0.0000 C   0  0
    9.4720   -9.4520    0.0000 C   0  0
    9.4720   -8.6270    0.0000 C   0  0
   10.1860   -8.2140    0.0000 C   0  0
   10.9010   -8.6270    0.0000 C   0  0
   11.6150   -8.2140    0.0000 C   0  0
   12.3300   -8.6270    0.0000 C   0  0
   13.0440   -8.2140    0.0000 C   0  0
   13.7590   -8.6270    0.0000 C   0  0
   14.4730   -8.2140    0.0000 C   0  0
   14.4730   -7.3900    0.0000 O   0  0
   21.6180  -15.6400    0.0000 C   0  0
   20.9030  -16.0520    0.0000 C   0  0
   20.9030  -16.8770    0.0000 C   0  0
   20.1890  -17.2900    0.0000 C   0  0
   19.4740  -16.8770    0.0000 C   0  0
   18.7600  -17.2900    0.0000 C   0  0
   18.0450  -16.8770    0.0000 C   0  0
   18.0450  -16.0520    0.0000 C   0  0
   17.3310  -15.6400    0.0000 C   0  0
   17.3310  -14.8140    0.0000 C   0  0
   18.0450  -14.4020    0.0000 C   0  0
   18.0450  -13.5770    0.0000 C   0  0
   18.7600  -13.1640    0.0000 C   0  0
   19.4740  -13.5770    0.0000 C   0  0
   20.1890  -13.1640    0.0000 C   0  0
   20.1890  -12.3400    0.0000 C   0  0
   19.4740  -11.9270    0.0000 C   0  0
   18.7600  -12.3400    0.0000 C   0  0
   18.0450  -11.9270    0.0000 C   0  0
   18.0450  -11.1020    0.0000 C   0  0
   17.3310  -10.6900    0.0000 C   0  0
   17.3310   -9.8640    0.0000 C   0  0
   18.0450   -9.4520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08649

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15324

> <Molecular_Formula>
C52H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.593456

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   29.8930  -11.5040    0.0000 C   0  0
   29.8930  -12.3290    0.0000 C   0  0  1  0  0  0
   29.1790  -12.7420    0.0000 C   0  0
   30.6080  -11.0920    0.0000 O   0  0
   28.4640  -12.3290    0.0000 O   0  0
   30.6080  -12.7420    0.0000 O   0  0
   30.6080  -10.2670    0.0000 P   0  0
   29.7830  -10.2670    0.0000 O   0  0
   31.4330  -10.2670    0.0000 O   0  5
   30.6080   -9.4420    0.0000 O   0  0
   31.3220   -9.0290    0.0000 C   0  0
   31.3220   -8.2040    0.0000 C   0  0
   32.0370   -7.7920    0.0000 N   0  3
   32.4490   -8.5060    0.0000 C   0  0
   31.6240   -7.0770    0.0000 C   0  0
   32.7510   -7.3790    0.0000 C   0  0
   21.3200  -17.2790    0.0000 C   0  0
   22.0340  -17.6920    0.0000 C   0  0
   22.7490  -17.2790    0.0000 C   0  0
   23.4630  -17.6920    0.0000 C   0  0
   24.1780  -17.2790    0.0000 C   0  0
   24.8920  -17.6920    0.0000 C   0  0
   25.6060  -17.2790    0.0000 C   0  0
   25.6060  -16.4540    0.0000 C   0  0
   26.3210  -16.0420    0.0000 C   0  0
   26.3210  -15.2170    0.0000 C   0  0
   25.6060  -14.8040    0.0000 C   0  0
   24.8920  -15.2170    0.0000 C   0  0
   24.1780  -14.8040    0.0000 C   0  0
   24.1780  -13.9790    0.0000 C   0  0
   23.4630  -13.5670    0.0000 C   0  0
   23.4630  -12.7420    0.0000 C   0  0
   24.1780  -12.3290    0.0000 C   0  0
   24.8920  -12.7420    0.0000 C   0  0
   25.6060  -12.3290    0.0000 C   0  0
   26.3210  -12.7420    0.0000 C   0  0
   27.0360  -12.3290    0.0000 C   0  0
   27.7500  -12.7420    0.0000 C   0  0
   27.7500  -13.5670    0.0000 O   0  0
   47.7550  -12.7420    0.0000 C   0  0
   47.0410  -12.3290    0.0000 C   0  0
   46.3260  -12.7420    0.0000 C   0  0
   45.6120  -12.3290    0.0000 C   0  0
   44.8970  -12.7420    0.0000 C   0  0
   44.1830  -12.3290    0.0000 C   0  0
   43.4680  -12.7420    0.0000 C   0  0
   42.7540  -12.3290    0.0000 C   0  0
   42.0390  -12.7420    0.0000 C   0  0
   41.3250  -12.3290    0.0000 C   0  0
   40.6100  -12.7420    0.0000 C   0  0
   39.8960  -12.3290    0.0000 C   0  0
   39.1820  -12.7420    0.0000 C   0  0
   38.4670  -12.3290    0.0000 C   0  0
   37.7520  -12.7420    0.0000 C   0  0
   37.0380  -12.3290    0.0000 C   0  0
   36.3240  -12.7420    0.0000 C   0  0
   35.6090  -12.3290    0.0000 C   0  0
   34.8950  -12.7420    0.0000 C   0  0
   34.1800  -12.3290    0.0000 C   0  0
   33.4660  -12.7420    0.0000 C   0  0
   32.7510  -12.3290    0.0000 C   0  0
   32.0370  -12.7420    0.0000 C   0  0
   31.3220  -12.3290    0.0000 C   0  0
   31.3220  -11.5040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/24:0)

> <Source_Id>
HMDB08650

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15325

> <Molecular_Formula>
C54H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.718656

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   29.6170   -8.4980    0.0000 C   0  0
   29.6170   -7.6720    0.0000 C   0  0  1  0  0  0
   28.9020   -7.2600    0.0000 C   0  0
   28.9020   -8.9100    0.0000 O   0  0
   28.1880   -7.6720    0.0000 O   0  0
   30.3310   -7.2600    0.0000 O   0  0
   28.9020   -9.7350    0.0000 P   0  0
   29.7270   -9.7350    0.0000 O   0  0
   28.0770   -9.7350    0.0000 O   0  5
   28.9020  -10.5600    0.0000 O   0  0
   28.1880  -10.9720    0.0000 C   0  0
   28.1880  -11.7980    0.0000 C   0  0
   27.4730  -12.2100    0.0000 N   0  3
   27.0610  -11.4960    0.0000 C   0  0
   27.8860  -12.9240    0.0000 C   0  0
   26.7590  -12.6220    0.0000 C   0  0
   23.1860   -8.9100    0.0000 C   0  0
   23.9010   -8.4980    0.0000 C   0  0
   24.6150   -8.9100    0.0000 C   0  0
   24.6150   -9.7350    0.0000 C   0  0
   25.3300  -10.1480    0.0000 C   0  0
   25.3300  -10.9720    0.0000 C   0  0
   24.6150  -11.3850    0.0000 C   0  0
   23.9010  -10.9720    0.0000 C   0  0
   23.1860  -11.3850    0.0000 C   0  0
   22.4720  -10.9720    0.0000 C   0  0
   22.4720  -10.1480    0.0000 C   0  0
   21.7580   -9.7350    0.0000 C   0  0
   21.7580   -8.9100    0.0000 C   0  0
   22.4720   -8.4980    0.0000 C   0  0
   22.4720   -7.6720    0.0000 C   0  0
   23.1860   -7.2600    0.0000 C   0  0
   23.9010   -7.6720    0.0000 C   0  0
   24.6150   -7.2600    0.0000 C   0  0
   25.3300   -7.6720    0.0000 C   0  0
   26.0440   -7.2600    0.0000 C   0  0
   26.7590   -7.6720    0.0000 C   0  0
   27.4730   -7.2600    0.0000 C   0  0
   27.4730   -6.4350    0.0000 O   0  0
   38.9050   -2.3100    0.0000 C   0  0
   39.6190   -2.7220    0.0000 C   0  0
   39.6190   -3.5480    0.0000 C   0  0
   40.3340   -3.9600    0.0000 C   0  0
   40.3340   -4.7850    0.0000 C   0  0
   41.0480   -5.1980    0.0000 C   0  0
   41.0480   -6.0220    0.0000 C   0  0
   41.7630   -6.4350    0.0000 C   0  0
   41.7630   -7.2600    0.0000 C   0  0
   41.0480   -7.6720    0.0000 C   0  0
   40.3340   -7.2600    0.0000 C   0  0
   39.6190   -7.6720    0.0000 C   0  0
   38.9050   -7.2600    0.0000 C   0  0
   38.1900   -7.6720    0.0000 C   0  0
   37.4760   -7.2600    0.0000 C   0  0
   36.7610   -7.6720    0.0000 C   0  0
   36.0470   -7.2600    0.0000 C   0  0
   35.3320   -7.6720    0.0000 C   0  0
   34.6180   -7.2600    0.0000 C   0  0
   33.9040   -7.6720    0.0000 C   0  0
   33.1890   -7.2600    0.0000 C   0  0
   32.4740   -7.6720    0.0000 C   0  0
   31.7600   -7.2600    0.0000 C   0  0
   31.0460   -7.6720    0.0000 C   0  0
   31.0460   -8.4980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))

> <Source_Id>
HMDB08651

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15326

> <Molecular_Formula>
C54H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.703006

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.0560   -7.5950    0.0000 C   0  0
   16.3420   -8.0080    0.0000 C   0  0
   15.6270   -7.5950    0.0000 C   0  0
   17.7700   -8.0080    0.0000 O   0  0
   14.9130   -8.0080    0.0000 O   0  0
   16.3420   -8.8330    0.0000 O   0  0
   18.4850   -7.5950    0.0000 P   0  0
   18.8970   -8.3100    0.0000 O   0  0
   18.0720   -6.8810    0.0000 O   0  5
   19.1990   -7.1830    0.0000 O   0  0
   19.9140   -7.5950    0.0000 C   0  0
   20.6280   -7.1830    0.0000 C   0  0
   21.3430   -7.5950    0.0000 N   0  3
   21.7550   -6.8810    0.0000 C   0  0
   22.0570   -8.0080    0.0000 C   0  0
   20.9300   -8.3100    0.0000 C   0  0
    9.9110   -9.2450    0.0000 C   0  0
   10.6260   -8.8330    0.0000 C   0  0
   11.3400   -9.2450    0.0000 C   0  0
   11.3400  -10.0700    0.0000 C   0  0
   12.0550  -10.4830    0.0000 C   0  0
   12.0550  -11.3080    0.0000 C   0  0
   11.3400  -11.7200    0.0000 C   0  0
   10.6260  -11.3080    0.0000 C   0  0
    9.9110  -11.7200    0.0000 C   0  0
    9.1970  -11.3080    0.0000 C   0  0
    9.1970  -10.4830    0.0000 C   0  0
    8.4820  -10.0700    0.0000 C   0  0
    8.4820   -9.2450    0.0000 C   0  0
    9.1970   -8.8330    0.0000 C   0  0
    9.1970   -8.0080    0.0000 C   0  0
    9.9110   -7.5950    0.0000 C   0  0
   10.6260   -8.0080    0.0000 C   0  0
   11.3400   -7.5950    0.0000 C   0  0
   12.0550   -8.0080    0.0000 C   0  0
   12.7690   -7.5950    0.0000 C   0  0
   13.4840   -8.0080    0.0000 C   0  0
   14.1980   -7.5950    0.0000 C   0  0
   14.1980   -6.7700    0.0000 O   0  0
   15.6270   -9.2450    0.0000 C   0  0
   15.6270  -10.0700    0.0000 C   0  0
   16.3420  -10.4830    0.0000 C   0  0
   16.3420  -11.3080    0.0000 C   0  0
   17.0560  -11.7200    0.0000 C   0  0
   17.0560  -12.5450    0.0000 C   0  0
   17.7700  -12.9580    0.0000 C   0  0
   17.7700  -13.7830    0.0000 C   0  0
   18.4850  -14.1950    0.0000 C   0  0
   18.4850  -15.0200    0.0000 C   0  0
   19.1990  -15.4330    0.0000 C   0  0
   19.1990  -16.2580    0.0000 C   0  0
   19.9140  -16.6700    0.0000 C   0  0
   19.9140  -17.4950    0.0000 C   0  0
   20.6280  -17.9080    0.0000 C   0  0
   20.6280  -18.7330    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/dm16:0)

> <Source_Id>
HMDB08652

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15327

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.8800   -8.0380    0.0000 C   0  0
   19.1660   -8.4510    0.0000 C   0  0
   18.4510   -8.0380    0.0000 C   0  0
   20.5940   -8.4510    0.0000 O   0  0
   17.7360   -8.4510    0.0000 O   0  0
   19.1660   -9.2760    0.0000 O   0  0
   21.3090   -8.0380    0.0000 P   0  0
   21.7210   -8.7530    0.0000 O   0  0
   20.8960   -7.3240    0.0000 O   0  5
   22.0230   -7.6260    0.0000 O   0  0
   22.7380   -8.0380    0.0000 C   0  0
   23.4520   -7.6260    0.0000 C   0  0
   24.1670   -8.0380    0.0000 N   0  3
   24.5790   -7.3240    0.0000 C   0  0
   24.8810   -8.4510    0.0000 C   0  0
   23.7540   -8.7530    0.0000 C   0  0
   12.7350   -9.6880    0.0000 C   0  0
   13.4500   -9.2760    0.0000 C   0  0
   14.1640   -9.6880    0.0000 C   0  0
   14.1640  -10.5130    0.0000 C   0  0
   14.8790  -10.9260    0.0000 C   0  0
   14.8790  -11.7510    0.0000 C   0  0
   14.1640  -12.1630    0.0000 C   0  0
   13.4500  -11.7510    0.0000 C   0  0
   12.7350  -12.1630    0.0000 C   0  0
   12.0210  -11.7510    0.0000 C   0  0
   12.0210  -10.9260    0.0000 C   0  0
   11.3060  -10.5130    0.0000 C   0  0
   11.3060   -9.6880    0.0000 C   0  0
   12.0210   -9.2760    0.0000 C   0  0
   12.0210   -8.4510    0.0000 C   0  0
   12.7350   -8.0380    0.0000 C   0  0
   13.4500   -8.4510    0.0000 C   0  0
   14.1640   -8.0380    0.0000 C   0  0
   14.8790   -8.4510    0.0000 C   0  0
   15.5930   -8.0380    0.0000 C   0  0
   16.3080   -8.4510    0.0000 C   0  0
   17.0220   -8.0380    0.0000 C   0  0
   17.0220   -7.2130    0.0000 O   0  0
   18.4510   -9.6880    0.0000 C   0  0
   18.4510  -10.5130    0.0000 C   0  0
   19.1660  -10.9260    0.0000 C   0  0
   19.1660  -11.7510    0.0000 C   0  0
   19.8800  -12.1630    0.0000 C   0  0
   19.8800  -12.9880    0.0000 C   0  0
   20.5940  -13.4010    0.0000 C   0  0
   20.5940  -14.2260    0.0000 C   0  0
   21.3090  -14.6380    0.0000 C   0  0
   21.3090  -15.4630    0.0000 C   0  0
   22.0230  -15.8760    0.0000 C   0  0
   22.0230  -16.7010    0.0000 C   0  0
   22.7380  -17.1130    0.0000 C   0  0
   22.7380  -17.9380    0.0000 C   0  0
   23.4520  -18.3510    0.0000 C   0  0
   23.4520  -19.1760    0.0000 C   0  0
   24.1670  -19.5880    0.0000 C   0  0
   24.1670  -20.4130    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/dm18:0)

> <Source_Id>
HMDB08653

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15328

> <Molecular_Formula>
C48H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.629841

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.6170   -9.1580    0.0000 C   0  0
   17.9030   -9.5700    0.0000 C   0  0
   17.1880   -9.1580    0.0000 C   0  0
   19.3320   -9.5700    0.0000 O   0  0
   16.4740   -9.5700    0.0000 O   0  0
   17.9030  -10.3950    0.0000 O   0  0
   20.0460   -9.1580    0.0000 P   0  0
   20.4580   -9.8720    0.0000 O   0  0
   19.6340   -8.4430    0.0000 O   0  5
   20.7600   -8.7450    0.0000 O   0  0
   21.4750   -9.1580    0.0000 C   0  0
   22.1890   -8.7450    0.0000 C   0  0
   22.9040   -9.1580    0.0000 N   0  3
   23.3160   -8.4430    0.0000 C   0  0
   23.6180   -9.5700    0.0000 C   0  0
   22.4910   -9.8720    0.0000 C   0  0
   11.4720  -10.8080    0.0000 C   0  0
   12.1870  -10.3950    0.0000 C   0  0
   12.9010  -10.8080    0.0000 C   0  0
   12.9010  -11.6320    0.0000 C   0  0
   13.6160  -12.0450    0.0000 C   0  0
   13.6160  -12.8700    0.0000 C   0  0
   12.9010  -13.2820    0.0000 C   0  0
   12.1870  -12.8700    0.0000 C   0  0
   11.4720  -13.2820    0.0000 C   0  0
   10.7580  -12.8700    0.0000 C   0  0
   10.7580  -12.0450    0.0000 C   0  0
   10.0430  -11.6320    0.0000 C   0  0
   10.0430  -10.8080    0.0000 C   0  0
   10.7580  -10.3950    0.0000 C   0  0
   10.7580   -9.5700    0.0000 C   0  0
   11.4720   -9.1580    0.0000 C   0  0
   12.1870   -9.5700    0.0000 C   0  0
   12.9010   -9.1580    0.0000 C   0  0
   13.6160   -9.5700    0.0000 C   0  0
   14.3300   -9.1580    0.0000 C   0  0
   15.0450   -9.5700    0.0000 C   0  0
   15.7590   -9.1580    0.0000 C   0  0
   15.7590   -8.3320    0.0000 O   0  0
   17.1880  -10.8080    0.0000 C   0  0
   17.1880  -11.6320    0.0000 C   0  0
   17.9030  -12.0450    0.0000 C   0  0
   18.6170  -11.6320    0.0000 C   0  0
   19.3320  -12.0450    0.0000 C   0  0
   20.0460  -11.6320    0.0000 C   0  0
   20.7600  -12.0450    0.0000 C   0  0
   21.4750  -11.6320    0.0000 C   0  0
   22.1890  -12.0450    0.0000 C   0  0
   22.9040  -11.6320    0.0000 C   0  0
   23.6180  -12.0450    0.0000 C   0  0
   23.6180  -12.8700    0.0000 C   0  0
   22.9040  -13.2820    0.0000 C   0  0
   22.1890  -12.8700    0.0000 C   0  0
   21.4750  -13.2820    0.0000 C   0  0
   20.7600  -12.8700    0.0000 C   0  0
   20.0460  -13.2820    0.0000 C   0  0
   19.3320  -12.8700    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Source_Id>
HMDB08654

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15329

> <Molecular_Formula>
C48H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.614191

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   20.9660   -8.8020    0.0000 C   0  0
   20.2520   -9.2140    0.0000 C   0  0
   19.5370   -8.8020    0.0000 C   0  0
   21.6800   -9.2140    0.0000 O   0  0
   18.8230   -9.2140    0.0000 O   0  0
   20.2520  -10.0390    0.0000 O   0  0
   22.3950   -8.8020    0.0000 P   0  0
   22.8070   -9.5160    0.0000 O   0  0
   21.9820   -8.0870    0.0000 O   0  5
   23.1090   -8.3890    0.0000 O   0  0
   23.8240   -8.8020    0.0000 C   0  0
   24.5380   -8.3890    0.0000 C   0  0
   25.2530   -8.8020    0.0000 N   0  3
   25.6650   -8.0870    0.0000 C   0  0
   25.9670   -9.2140    0.0000 C   0  0
   24.8400   -9.5160    0.0000 C   0  0
   13.8210  -10.4520    0.0000 C   0  0
   14.5360  -10.0390    0.0000 C   0  0
   15.2500  -10.4520    0.0000 C   0  0
   15.2500  -11.2760    0.0000 C   0  0
   15.9650  -11.6890    0.0000 C   0  0
   15.9650  -12.5140    0.0000 C   0  0
   15.2500  -12.9260    0.0000 C   0  0
   14.5360  -12.5140    0.0000 C   0  0
   13.8210  -12.9260    0.0000 C   0  0
   13.1070  -12.5140    0.0000 C   0  0
   13.1070  -11.6890    0.0000 C   0  0
   12.3920  -11.2760    0.0000 C   0  0
   12.3920  -10.4520    0.0000 C   0  0
   13.1070  -10.0390    0.0000 C   0  0
   13.1070   -9.2140    0.0000 C   0  0
   13.8210   -8.8020    0.0000 C   0  0
   14.5360   -9.2140    0.0000 C   0  0
   15.2500   -8.8020    0.0000 C   0  0
   15.9650   -9.2140    0.0000 C   0  0
   16.6790   -8.8020    0.0000 C   0  0
   17.3940   -9.2140    0.0000 C   0  0
   18.1080   -8.8020    0.0000 C   0  0
   18.1080   -7.9760    0.0000 O   0  0
   19.5370  -10.4520    0.0000 C   0  0
   19.5370  -11.2760    0.0000 C   0  0
   20.2520  -11.6890    0.0000 C   0  0
   20.9660  -11.2760    0.0000 C   0  0
   21.6800  -11.6890    0.0000 C   0  0
   22.3950  -11.2760    0.0000 C   0  0
   23.1090  -11.6890    0.0000 C   0  0
   23.8240  -11.2760    0.0000 C   0  0
   24.5380  -11.6890    0.0000 C   0  0
   24.5380  -12.5140    0.0000 C   0  0
   23.8240  -12.9260    0.0000 C   0  0
   23.1090  -12.5140    0.0000 C   0  0
   22.3950  -12.9260    0.0000 C   0  0
   21.6800  -12.5140    0.0000 C   0  0
   20.9660  -12.9260    0.0000 C   0  0
   20.2520  -12.5140    0.0000 C   0  0
   19.5370  -12.9260    0.0000 C   0  0
   18.8230  -12.5140    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:4(7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Source_Id>
HMDB08655

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:4(7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15330

> <Molecular_Formula>
C48H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.614191

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   22.9680   -1.4060    0.0000 C   0  0
   22.2530   -1.8180    0.0000 C   0  0  1  0  0  0
   22.2530   -2.6430    0.0000 C   0  0
   23.6820   -1.8180    0.0000 O   0  0
   21.5390   -3.0560    0.0000 O   0  0
   21.5390   -1.4060    0.0000 O   0  0
   24.3970   -1.4060    0.0000 P   0  0
   24.8090   -2.1200    0.0000 O   0  0
   23.9840   -0.6910    0.0000 O   0  5
   25.1110   -0.9930    0.0000 O   0  0
   25.8260   -1.4060    0.0000 C   0  0
   26.5400   -0.9930    0.0000 C   0  0
   27.2550   -1.4060    0.0000 N   0  3
   27.6670   -0.6910    0.0000 C   0  0
   27.9690   -1.8180    0.0000 C   0  0
   26.8420   -2.1200    0.0000 C   0  0
   17.9660  -11.7180    0.0000 C   0  0
   18.6810  -11.3060    0.0000 C   0  0
   18.6810  -10.4810    0.0000 C   0  0
   19.3950  -10.0680    0.0000 C   0  0
   19.3950   -9.2430    0.0000 C   0  0
   20.1100   -8.8310    0.0000 C   0  0
   20.8240   -9.2430    0.0000 C   0  0
   20.8240  -10.0680    0.0000 C   0  0
   21.5390  -10.4810    0.0000 C   0  0
   22.2530  -10.0680    0.0000 C   0  0
   22.2530   -9.2430    0.0000 C   0  0
   22.9680   -8.8310    0.0000 C   0  0
   22.9680   -8.0060    0.0000 C   0  0
   22.2530   -7.5930    0.0000 C   0  0
   21.5390   -8.0060    0.0000 C   0  0
   20.8240   -7.5930    0.0000 C   0  0
   20.8240   -6.7680    0.0000 C   0  0
   20.1100   -6.3560    0.0000 C   0  0
   20.1100   -5.5310    0.0000 C   0  0
   20.8240   -5.1180    0.0000 C   0  0
   20.8240   -4.2930    0.0000 C   0  0
   21.5390   -3.8810    0.0000 C   0  0
   22.2530   -4.2930    0.0000 O   0  0
   11.5360   -1.4060    0.0000 C   0  0
   12.2510   -1.8180    0.0000 C   0  0
   12.9650   -1.4060    0.0000 C   0  0
   13.6800   -1.8180    0.0000 C   0  0
   14.3940   -1.4060    0.0000 C   0  0
   15.1090   -1.8180    0.0000 C   0  0
   15.8230   -1.4060    0.0000 C   0  0
   16.5380   -1.8180    0.0000 C   0  0
   17.2520   -1.4060    0.0000 C   0  0
   17.9660   -1.8180    0.0000 C   0  0
   18.6810   -1.4060    0.0000 C   0  0
   19.3950   -1.8180    0.0000 C   0  0
   20.1100   -1.4060    0.0000 C   0  0
   20.8240   -1.8180    0.0000 C   0  0
   20.8240   -2.6430    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)

> <Source_Id>
HMDB08656

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15331

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   23.5590  -14.4290    0.0000 C   0  0
   22.8450  -14.0160    0.0000 C   0  0  1  0  0  0
   22.8450  -13.1910    0.0000 C   0  0
   24.2740  -14.0160    0.0000 O   0  0
   23.5590  -12.7790    0.0000 O   0  0
   22.1300  -14.4290    0.0000 O   0  0
   24.9880  -14.4290    0.0000 P   0  0
   24.5760  -15.1430    0.0000 O   0  0
   25.4000  -13.7140    0.0000 O   0  5
   25.7020  -14.8410    0.0000 O   0  0
   26.4170  -14.4290    0.0000 C   0  0
   27.1310  -14.8410    0.0000 C   0  0
   27.8460  -14.4290    0.0000 N   0  3
   28.2580  -15.1430    0.0000 C   0  0
   28.5600  -14.0160    0.0000 C   0  0
   27.4330  -13.7140    0.0000 C   0  0
   21.4160   -4.1160    0.0000 C   0  0
   22.1300   -4.5290    0.0000 C   0  0
   22.8450   -4.1160    0.0000 C   0  0
   23.5590   -4.5290    0.0000 C   0  0
   24.2740   -4.1160    0.0000 C   0  0
   24.9880   -4.5290    0.0000 C   0  0
   24.9880   -5.3540    0.0000 C   0  0
   24.2740   -5.7660    0.0000 C   0  0
   24.2740   -6.5910    0.0000 C   0  0
   23.5590   -7.0040    0.0000 C   0  0
   22.8450   -6.5910    0.0000 C   0  0
   22.1300   -7.0040    0.0000 C   0  0
   22.1300   -7.8290    0.0000 C   0  0
   22.8450   -8.2410    0.0000 C   0  0
   23.5590   -7.8290    0.0000 C   0  0
   24.2740   -8.2410    0.0000 C   0  0
   24.2740   -9.0660    0.0000 C   0  0
   24.9880   -9.4790    0.0000 C   0  0
   24.9880  -10.3040    0.0000 C   0  0
   24.2740  -10.7160    0.0000 C   0  0
   24.2740  -11.5410    0.0000 C   0  0
   23.5590  -11.9540    0.0000 C   0  0
   22.8450  -11.5410    0.0000 O   0  0
   12.8420  -15.6660    0.0000 C   0  0
   13.5560  -15.2540    0.0000 C   0  0
   14.2710  -15.6660    0.0000 C   0  0
   14.9850  -15.2540    0.0000 C   0  0
   15.7000  -15.6660    0.0000 C   0  0
   16.4140  -15.2540    0.0000 C   0  0
   16.4140  -14.4290    0.0000 C   0  0
   17.1290  -14.0160    0.0000 C   0  0
   17.8430  -14.4290    0.0000 C   0  0
   18.5580  -14.0160    0.0000 C   0  0
   19.2720  -14.4290    0.0000 C   0  0
   19.9870  -14.0160    0.0000 C   0  0
   20.7010  -14.4290    0.0000 C   0  0
   21.4160  -14.0160    0.0000 C   0  0
   21.4160  -13.1910    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))

> <Source_Id>
HMDB08657

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15332

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   21.6520  -16.1300    0.0000 C   0  0
   20.9380  -15.7170    0.0000 C   0  0  1  0  0  0
   20.9380  -14.8920    0.0000 C   0  0
   22.3670  -15.7170    0.0000 O   0  0
   21.6520  -14.4800    0.0000 O   0  0
   20.2240  -16.1300    0.0000 O   0  0
   23.0810  -16.1300    0.0000 P   0  0
   23.4940  -15.4150    0.0000 O   0  0
   22.6690  -16.8440    0.0000 O   0  5
   23.7960  -16.5420    0.0000 O   0  0
   24.5100  -16.1300    0.0000 C   0  0
   25.2250  -16.5420    0.0000 C   0  0
   25.9390  -16.1300    0.0000 N   0  3
   26.3520  -16.8440    0.0000 C   0  0
   26.6540  -15.7170    0.0000 C   0  0
   25.5270  -15.4150    0.0000 C   0  0
   25.2250   -5.8170    0.0000 C   0  0
   24.5100   -6.2300    0.0000 C   0  0
   24.5100   -7.0550    0.0000 C   0  0
   23.7960   -7.4670    0.0000 C   0  0
   23.7960   -8.2920    0.0000 C   0  0
   23.0810   -8.7050    0.0000 C   0  0
   22.3670   -8.2920    0.0000 C   0  0
   22.3670   -7.4670    0.0000 C   0  0
   21.6520   -7.0550    0.0000 C   0  0
   20.9380   -7.4670    0.0000 C   0  0
   20.9380   -8.2920    0.0000 C   0  0
   20.2240   -8.7050    0.0000 C   0  0
   20.2240   -9.5300    0.0000 C   0  0
   20.9380   -9.9420    0.0000 C   0  0
   21.6520   -9.5300    0.0000 C   0  0
   22.3670   -9.9420    0.0000 C   0  0
   22.3670  -10.7670    0.0000 C   0  0
   23.0810  -11.1800    0.0000 C   0  0
   23.0810  -12.0050    0.0000 C   0  0
   22.3670  -12.4170    0.0000 C   0  0
   22.3670  -13.2420    0.0000 C   0  0
   21.6520  -13.6550    0.0000 C   0  0
   20.9380  -13.2420    0.0000 O   0  0
    9.5060  -15.7170    0.0000 C   0  0
   10.2210  -16.1300    0.0000 C   0  0
   10.9350  -15.7170    0.0000 C   0  0
   11.6500  -16.1300    0.0000 C   0  0
   12.3640  -15.7170    0.0000 C   0  0
   13.0790  -16.1300    0.0000 C   0  0
   13.7930  -15.7170    0.0000 C   0  0
   14.5080  -16.1300    0.0000 C   0  0
   15.2220  -15.7170    0.0000 C   0  0
   15.9370  -16.1300    0.0000 C   0  0
   16.6510  -15.7170    0.0000 C   0  0
   17.3660  -16.1300    0.0000 C   0  0
   18.0800  -15.7170    0.0000 C   0  0
   18.7940  -16.1300    0.0000 C   0  0
   19.5090  -15.7170    0.0000 C   0  0
   19.5090  -14.8920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)

> <Source_Id>
HMDB08658

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15333

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   23.5070   -2.6760    0.0000 C   0  0
   22.7930   -3.0880    0.0000 C   0  0  1  0  0  0
   22.7930   -3.9130    0.0000 C   0  0
   24.2220   -3.0880    0.0000 O   0  0
   22.0780   -4.3260    0.0000 O   0  0
   22.0780   -2.6760    0.0000 O   0  0
   24.9360   -2.6760    0.0000 P   0  0
   25.3490   -3.3900    0.0000 O   0  0
   24.5240   -1.9610    0.0000 O   0  5
   25.6510   -2.2630    0.0000 O   0  0
   26.3650   -2.6760    0.0000 C   0  0
   27.0800   -2.2630    0.0000 C   0  0
   27.7940   -2.6760    0.0000 N   0  3
   28.2070   -1.9610    0.0000 C   0  0
   28.5090   -3.0880    0.0000 C   0  0
   27.3820   -3.3900    0.0000 C   0  0
   18.5060  -12.9880    0.0000 C   0  0
   19.2200  -12.5760    0.0000 C   0  0
   19.2200  -11.7510    0.0000 C   0  0
   19.9350  -11.3380    0.0000 C   0  0
   19.9350  -10.5130    0.0000 C   0  0
   20.6500  -10.1010    0.0000 C   0  0
   21.3640  -10.5130    0.0000 C   0  0
   21.3640  -11.3380    0.0000 C   0  0
   22.0780  -11.7510    0.0000 C   0  0
   22.7930  -11.3380    0.0000 C   0  0
   22.7930  -10.5130    0.0000 C   0  0
   23.5070  -10.1010    0.0000 C   0  0
   23.5070   -9.2760    0.0000 C   0  0
   22.7930   -8.8630    0.0000 C   0  0
   22.0780   -9.2760    0.0000 C   0  0
   21.3640   -8.8630    0.0000 C   0  0
   21.3640   -8.0380    0.0000 C   0  0
   20.6500   -7.6260    0.0000 C   0  0
   20.6500   -6.8010    0.0000 C   0  0
   21.3640   -6.3880    0.0000 C   0  0
   21.3640   -5.5630    0.0000 C   0  0
   22.0780   -5.1510    0.0000 C   0  0
   22.7930   -5.5630    0.0000 O   0  0
   10.6470   -2.6760    0.0000 C   0  0
   11.3610   -3.0880    0.0000 C   0  0
   12.0760   -2.6760    0.0000 C   0  0
   12.7900   -3.0880    0.0000 C   0  0
   13.5050   -2.6760    0.0000 C   0  0
   14.2190   -3.0880    0.0000 C   0  0
   14.9340   -2.6760    0.0000 C   0  0
   15.6480   -3.0880    0.0000 C   0  0
   16.3630   -2.6760    0.0000 C   0  0
   17.0770   -3.0880    0.0000 C   0  0
   17.7920   -2.6760    0.0000 C   0  0
   18.5060   -3.0880    0.0000 C   0  0
   19.2200   -2.6760    0.0000 C   0  0
   19.9350   -3.0880    0.0000 C   0  0
   20.6500   -2.6760    0.0000 C   0  0
   21.3640   -3.0880    0.0000 C   0  0
   21.3640   -3.9130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB08659

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15334

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.1530  -12.8320    0.0000 C   0  0
   21.4380  -12.4200    0.0000 C   0  0  1  0  0  0
   21.4380  -11.5940    0.0000 C   0  0
   22.8680  -12.4200    0.0000 O   0  0
   22.1530  -11.1820    0.0000 O   0  0
   20.7240  -12.8320    0.0000 O   0  0
   23.5820  -12.8320    0.0000 P   0  0
   23.9940  -12.1180    0.0000 O   0  0
   23.1690  -13.5460    0.0000 O   0  5
   24.2960  -13.2440    0.0000 O   0  0
   25.0110  -12.8320    0.0000 C   0  0
   25.7250  -13.2440    0.0000 C   0  0
   26.4400  -12.8320    0.0000 N   0  3
   26.8520  -13.5460    0.0000 C   0  0
   27.1540  -12.4200    0.0000 C   0  0
   26.0270  -12.1180    0.0000 C   0  0
   20.0100   -2.5200    0.0000 C   0  0
   20.7240   -2.9320    0.0000 C   0  0
   21.4380   -2.5200    0.0000 C   0  0
   22.1530   -2.9320    0.0000 C   0  0
   22.8680   -2.5200    0.0000 C   0  0
   23.5820   -2.9320    0.0000 C   0  0
   23.5820   -3.7570    0.0000 C   0  0
   22.8680   -4.1700    0.0000 C   0  0
   22.8680   -4.9940    0.0000 C   0  0
   22.1530   -5.4070    0.0000 C   0  0
   21.4380   -4.9940    0.0000 C   0  0
   20.7240   -5.4070    0.0000 C   0  0
   20.7240   -6.2320    0.0000 C   0  0
   21.4380   -6.6440    0.0000 C   0  0
   22.1530   -6.2320    0.0000 C   0  0
   22.8680   -6.6440    0.0000 C   0  0
   22.8680   -7.4700    0.0000 C   0  0
   23.5820   -7.8820    0.0000 C   0  0
   23.5820   -8.7070    0.0000 C   0  0
   22.8680   -9.1200    0.0000 C   0  0
   22.8680   -9.9440    0.0000 C   0  0
   22.1530  -10.3570    0.0000 C   0  0
   21.4380   -9.9440    0.0000 O   0  0
   10.0070  -14.0700    0.0000 C   0  0
   10.7220  -13.6570    0.0000 C   0  0
   11.4360  -14.0700    0.0000 C   0  0
   12.1500  -13.6570    0.0000 C   0  0
   12.8650  -14.0700    0.0000 C   0  0
   13.5790  -13.6570    0.0000 C   0  0
   13.5790  -12.8320    0.0000 C   0  0
   14.2940  -12.4200    0.0000 C   0  0
   15.0080  -12.8320    0.0000 C   0  0
   15.7230  -12.4200    0.0000 C   0  0
   16.4370  -12.8320    0.0000 C   0  0
   17.1520  -12.4200    0.0000 C   0  0
   17.8660  -12.8320    0.0000 C   0  0
   18.5810  -12.4200    0.0000 C   0  0
   19.2950  -12.8320    0.0000 C   0  0
   20.0100  -12.4200    0.0000 C   0  0
   20.0100  -11.5940    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))

> <Source_Id>
HMDB08660

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15335

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   23.8150   -0.3870    0.0000 C   0  0
   23.1010   -0.8000    0.0000 C   0  0  1  0  0  0
   23.1010   -1.6240    0.0000 C   0  0
   24.5300   -0.8000    0.0000 O   0  0
   22.3860   -2.0370    0.0000 O   0  0
   22.3860   -0.3870    0.0000 O   0  0
   25.2440   -0.3870    0.0000 P   0  0
   25.6570   -1.1010    0.0000 O   0  0
   24.8320    0.3280    0.0000 O   0  5
   25.9590    0.0260    0.0000 O   0  0
   26.6730   -0.3870    0.0000 C   0  0
   27.3880    0.0260    0.0000 C   0  0
   28.1020   -0.3870    0.0000 N   0  3
   28.5150    0.3280    0.0000 C   0  0
   28.8170   -0.8000    0.0000 C   0  0
   27.6900   -1.1010    0.0000 C   0  0
   18.8140  -10.7000    0.0000 C   0  0
   19.5280  -10.2870    0.0000 C   0  0
   19.5280   -9.4620    0.0000 C   0  0
   20.2430   -9.0500    0.0000 C   0  0
   20.2430   -8.2240    0.0000 C   0  0
   20.9570   -7.8120    0.0000 C   0  0
   21.6720   -8.2240    0.0000 C   0  0
   21.6720   -9.0500    0.0000 C   0  0
   22.3860   -9.4620    0.0000 C   0  0
   23.1010   -9.0500    0.0000 C   0  0
   23.1010   -8.2240    0.0000 C   0  0
   23.8150   -7.8120    0.0000 C   0  0
   23.8150   -6.9870    0.0000 C   0  0
   23.1010   -6.5740    0.0000 C   0  0
   22.3860   -6.9870    0.0000 C   0  0
   21.6720   -6.5740    0.0000 C   0  0
   21.6720   -5.7500    0.0000 C   0  0
   20.9570   -5.3370    0.0000 C   0  0
   20.9570   -4.5120    0.0000 C   0  0
   21.6720   -4.1000    0.0000 C   0  0
   21.6720   -3.2740    0.0000 C   0  0
   22.3860   -2.8620    0.0000 C   0  0
   23.1010   -3.2740    0.0000 O   0  0
    9.5260   -0.3870    0.0000 C   0  0
   10.2400   -0.8000    0.0000 C   0  0
   10.9550   -0.3870    0.0000 C   0  0
   11.6690   -0.8000    0.0000 C   0  0
   12.3840   -0.3870    0.0000 C   0  0
   13.0980   -0.8000    0.0000 C   0  0
   13.8130   -0.3870    0.0000 C   0  0
   14.5270   -0.8000    0.0000 C   0  0
   15.2420   -0.3870    0.0000 C   0  0
   15.9560   -0.8000    0.0000 C   0  0
   16.6710   -0.3870    0.0000 C   0  0
   17.3850   -0.8000    0.0000 C   0  0
   18.1000   -0.3870    0.0000 C   0  0
   18.8140   -0.8000    0.0000 C   0  0
   19.5280   -0.3870    0.0000 C   0  0
   20.2430   -0.8000    0.0000 C   0  0
   20.9570   -0.3870    0.0000 C   0  0
   21.6720   -0.8000    0.0000 C   0  0
   21.6720   -1.6240    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

> <Source_Id>
HMDB08661

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15336

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   23.3270  -13.1600    0.0000 C   0  0
   22.6130  -12.7470    0.0000 C   0  0  1  0  0  0
   22.6130  -11.9220    0.0000 C   0  0
   24.0420  -12.7470    0.0000 O   0  0
   23.3270  -11.5100    0.0000 O   0  0
   21.8980  -13.1600    0.0000 O   0  0
   24.7560  -13.1600    0.0000 P   0  0
   25.1690  -12.4450    0.0000 O   0  0
   24.3440  -13.8740    0.0000 O   0  5
   25.4710  -13.5720    0.0000 O   0  0
   26.1850  -13.1600    0.0000 C   0  0
   26.9000  -13.5720    0.0000 C   0  0
   27.6140  -13.1600    0.0000 N   0  3
   28.0260  -13.8740    0.0000 C   0  0
   28.3280  -12.7470    0.0000 C   0  0
   27.2020  -12.4450    0.0000 C   0  0
   21.1840   -2.8470    0.0000 C   0  0
   21.8980   -3.2600    0.0000 C   0  0
   22.6130   -2.8470    0.0000 C   0  0
   23.3270   -3.2600    0.0000 C   0  0
   24.0420   -2.8470    0.0000 C   0  0
   24.7560   -3.2600    0.0000 C   0  0
   24.7560   -4.0850    0.0000 C   0  0
   24.0420   -4.4970    0.0000 C   0  0
   24.0420   -5.3220    0.0000 C   0  0
   23.3270   -5.7340    0.0000 C   0  0
   22.6130   -5.3220    0.0000 C   0  0
   21.8980   -5.7340    0.0000 C   0  0
   21.8980   -6.5600    0.0000 C   0  0
   22.6130   -6.9720    0.0000 C   0  0
   23.3270   -6.5600    0.0000 C   0  0
   24.0420   -6.9720    0.0000 C   0  0
   24.0420   -7.7970    0.0000 C   0  0
   24.7560   -8.2100    0.0000 C   0  0
   24.7560   -9.0340    0.0000 C   0  0
   24.0420   -9.4470    0.0000 C   0  0
   24.0420  -10.2720    0.0000 C   0  0
   23.3270  -10.6840    0.0000 C   0  0
   22.6130  -10.2720    0.0000 O   0  0
    9.7520  -14.3970    0.0000 C   0  0
   10.4670  -13.9840    0.0000 C   0  0
   11.1810  -14.3970    0.0000 C   0  0
   11.8960  -13.9840    0.0000 C   0  0
   12.6100  -14.3970    0.0000 C   0  0
   13.3250  -13.9840    0.0000 C   0  0
   13.3250  -13.1600    0.0000 C   0  0
   14.0390  -12.7470    0.0000 C   0  0
   14.7540  -13.1600    0.0000 C   0  0
   15.4680  -12.7470    0.0000 C   0  0
   16.1830  -13.1600    0.0000 C   0  0
   16.8970  -12.7470    0.0000 C   0  0
   17.6120  -13.1600    0.0000 C   0  0
   18.3260  -12.7470    0.0000 C   0  0
   19.0400  -13.1600    0.0000 C   0  0
   19.7550  -12.7470    0.0000 C   0  0
   20.4690  -13.1600    0.0000 C   0  0
   21.1840  -12.7470    0.0000 C   0  0
   21.1840  -11.9220    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z))

> <Source_Id>
HMDB08662

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15337

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.5210  -11.8120    0.0000 C   0  0
   20.8070  -11.4000    0.0000 C   0  0  1  0  0  0
   20.8070  -10.5750    0.0000 C   0  0
   22.2360  -11.4000    0.0000 O   0  0
   21.5210  -10.1620    0.0000 O   0  0
   20.0920  -11.8120    0.0000 O   0  0
   22.9500  -11.8120    0.0000 P   0  0
   23.3620  -11.0980    0.0000 O   0  0
   22.5380  -12.5270    0.0000 O   0  5
   23.6640  -12.2250    0.0000 O   0  0
   24.3790  -11.8120    0.0000 C   0  0
   25.0930  -12.2250    0.0000 C   0  0
   25.8080  -11.8120    0.0000 N   0  3
   26.2200  -12.5270    0.0000 C   0  0
   26.5220  -11.4000    0.0000 C   0  0
   25.3950  -11.0980    0.0000 C   0  0
   19.3780   -1.5000    0.0000 C   0  0
   20.0920   -1.9120    0.0000 C   0  0
   20.8070   -1.5000    0.0000 C   0  0
   21.5210   -1.9120    0.0000 C   0  0
   22.2360   -1.5000    0.0000 C   0  0
   22.9500   -1.9120    0.0000 C   0  0
   22.9500   -2.7370    0.0000 C   0  0
   22.2360   -3.1500    0.0000 C   0  0
   22.2360   -3.9750    0.0000 C   0  0
   21.5210   -4.3870    0.0000 C   0  0
   20.8070   -3.9750    0.0000 C   0  0
   20.0920   -4.3870    0.0000 C   0  0
   20.0920   -5.2120    0.0000 C   0  0
   20.8070   -5.6250    0.0000 C   0  0
   21.5210   -5.2120    0.0000 C   0  0
   22.2360   -5.6250    0.0000 C   0  0
   22.2360   -6.4500    0.0000 C   0  0
   22.9500   -6.8620    0.0000 C   0  0
   22.9500   -7.6870    0.0000 C   0  0
   22.2360   -8.1000    0.0000 C   0  0
   22.2360   -8.9250    0.0000 C   0  0
   21.5210   -9.3370    0.0000 C   0  0
   20.8070   -8.9250    0.0000 O   0  0
    7.9460  -13.0500    0.0000 C   0  0
    8.6610  -12.6370    0.0000 C   0  0
    9.3750  -13.0500    0.0000 C   0  0
   10.0900  -12.6370    0.0000 C   0  0
   10.8040  -13.0500    0.0000 C   0  0
   11.5180  -12.6370    0.0000 C   0  0
   12.2330  -13.0500    0.0000 C   0  0
   12.9470  -12.6370    0.0000 C   0  0
   12.9470  -11.8120    0.0000 C   0  0
   13.6620  -11.4000    0.0000 C   0  0
   14.3760  -11.8120    0.0000 C   0  0
   15.0910  -11.4000    0.0000 C   0  0
   15.8050  -11.8120    0.0000 C   0  0
   16.5200  -11.4000    0.0000 C   0  0
   17.2340  -11.8120    0.0000 C   0  0
   17.9490  -11.4000    0.0000 C   0  0
   18.6630  -11.8120    0.0000 C   0  0
   19.3780  -11.4000    0.0000 C   0  0
   19.3780  -10.5750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

> <Source_Id>
HMDB08663

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15338

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.1120  -12.1440    0.0000 C   0  0
   21.3980  -11.7310    0.0000 C   0  0  1  0  0  0
   21.3980  -10.9060    0.0000 C   0  0
   22.8270  -11.7310    0.0000 O   0  0
   22.1120  -10.4940    0.0000 O   0  0
   20.6830  -12.1440    0.0000 O   0  0
   23.5410  -12.1440    0.0000 P   0  0
   23.1290  -12.8580    0.0000 O   0  0
   23.9540  -11.4290    0.0000 O   0  5
   24.2560  -12.5560    0.0000 O   0  0
   24.9700  -12.1440    0.0000 C   0  0
   25.6840  -12.5560    0.0000 C   0  0
   26.3990  -12.1440    0.0000 N   0  3
   26.8120  -12.8580    0.0000 C   0  0
   27.1140  -11.7310    0.0000 C   0  0
   25.9860  -11.4290    0.0000 C   0  0
   15.6820   -9.2560    0.0000 C   0  0
   16.3960   -9.6690    0.0000 C   0  0
   17.1110   -9.2560    0.0000 C   0  0
   17.8250   -9.6690    0.0000 C   0  0
   18.5400   -9.2560    0.0000 C   0  0
   19.2540   -9.6690    0.0000 C   0  0
   19.9690   -9.2560    0.0000 C   0  0
   19.9690   -8.4310    0.0000 C   0  0
   19.2540   -8.0190    0.0000 C   0  0
   19.2540   -7.1940    0.0000 C   0  0
   19.9690   -6.7810    0.0000 C   0  0
   19.9690   -5.9560    0.0000 C   0  0
   20.6830   -5.5440    0.0000 C   0  0
   21.3980   -5.9560    0.0000 C   0  0
   22.1120   -5.5440    0.0000 C   0  0
   22.8270   -5.9560    0.0000 C   0  0
   22.8270   -6.7810    0.0000 C   0  0
   23.5410   -7.1940    0.0000 C   0  0
   23.5410   -8.0190    0.0000 C   0  0
   22.8270   -8.4310    0.0000 C   0  0
   22.8270   -9.2560    0.0000 C   0  0
   22.1120   -9.6690    0.0000 C   0  0
   21.3980   -9.2560    0.0000 O   0  0
   10.6810   -9.6690    0.0000 C   0  0
   10.6810  -10.4940    0.0000 C   0  0
   11.3950  -10.9060    0.0000 C   0  0
   11.3950  -11.7310    0.0000 C   0  0
   12.1100  -12.1440    0.0000 C   0  0
   12.1100  -12.9690    0.0000 C   0  0
   12.8240  -13.3810    0.0000 C   0  0
   13.5380  -12.9690    0.0000 C   0  0
   14.2530  -13.3810    0.0000 C   0  0
   14.9680  -12.9690    0.0000 C   0  0
   14.9680  -12.1440    0.0000 C   0  0
   15.6820  -11.7310    0.0000 C   0  0
   16.3960  -12.1440    0.0000 C   0  0
   17.1110  -11.7310    0.0000 C   0  0
   17.8250  -12.1440    0.0000 C   0  0
   18.5400  -11.7310    0.0000 C   0  0
   19.2540  -12.1440    0.0000 C   0  0
   19.9690  -11.7310    0.0000 C   0  0
   19.9690  -10.9060    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08664

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15339

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.1410   -3.8380    0.0000 C   0  0
   20.4260   -4.2510    0.0000 C   0  0  1  0  0  0
   20.4260   -5.0760    0.0000 C   0  0
   21.8550   -4.2510    0.0000 O   0  0
   19.7120   -5.4880    0.0000 O   0  0
   19.7120   -3.8380    0.0000 O   0  0
   22.5700   -3.8380    0.0000 P   0  0
   22.9820   -4.5530    0.0000 O   0  0
   22.1570   -3.1240    0.0000 O   0  5
   23.2840   -3.4260    0.0000 O   0  0
   23.9990   -3.8380    0.0000 C   0  0
   24.7130   -3.4260    0.0000 C   0  0
   25.4280   -3.8380    0.0000 N   0  3
   25.8400   -3.1240    0.0000 C   0  0
   26.1420   -4.2510    0.0000 C   0  0
   25.0150   -4.5530    0.0000 C   0  0
   26.1420   -6.7260    0.0000 C   0  0
   25.4280   -6.3130    0.0000 C   0  0
   24.7130   -6.7260    0.0000 C   0  0
   23.9990   -6.3130    0.0000 C   0  0
   23.2840   -6.7260    0.0000 C   0  0
   22.5700   -6.3130    0.0000 C   0  0
   21.8550   -6.7260    0.0000 C   0  0
   21.8550   -7.5510    0.0000 C   0  0
   22.5700   -7.9630    0.0000 C   0  0
   22.5700   -8.7880    0.0000 C   0  0
   21.8550   -9.2010    0.0000 C   0  0
   21.8550  -10.0260    0.0000 C   0  0
   21.1410  -10.4380    0.0000 C   0  0
   20.4260  -10.0260    0.0000 C   0  0
   19.7120  -10.4380    0.0000 C   0  0
   18.9970  -10.0260    0.0000 C   0  0
   18.9970   -9.2010    0.0000 C   0  0
   18.2830   -8.7880    0.0000 C   0  0
   18.2830   -7.9630    0.0000 C   0  0
   18.9970   -7.5510    0.0000 C   0  0
   18.9970   -6.7260    0.0000 C   0  0
   19.7120   -6.3130    0.0000 C   0  0
   20.4260   -6.7260    0.0000 O   0  0
   13.2820   -7.5510    0.0000 C   0  0
   13.2820   -6.7260    0.0000 C   0  0
   12.5670   -6.3130    0.0000 C   0  0
   12.5670   -5.4880    0.0000 C   0  0
   11.8530   -5.0760    0.0000 C   0  0
   11.8530   -4.2510    0.0000 C   0  0
   12.5670   -3.8380    0.0000 C   0  0
   13.2820   -4.2510    0.0000 C   0  0
   13.2820   -5.0760    0.0000 C   0  0
   13.9960   -5.4880    0.0000 C   0  0
   14.7100   -5.0760    0.0000 C   0  0
   14.7100   -4.2510    0.0000 C   0  0
   15.4250   -3.8380    0.0000 C   0  0
   16.1390   -4.2510    0.0000 C   0  0
   16.8540   -3.8380    0.0000 C   0  0
   17.5680   -4.2510    0.0000 C   0  0
   18.2830   -3.8380    0.0000 C   0  0
   18.9970   -4.2510    0.0000 C   0  0
   18.9970   -5.0760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08665

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15340

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.6270  -10.8000    0.0000 C   0  0
   21.9130  -10.3870    0.0000 C   0  0  1  0  0  0
   21.9130   -9.5620    0.0000 C   0  0
   23.3420  -10.3870    0.0000 O   0  0
   22.6270   -9.1500    0.0000 O   0  0
   21.1980  -10.8000    0.0000 O   0  0
   24.0560  -10.8000    0.0000 P   0  0
   24.4690  -10.0850    0.0000 O   0  0
   23.6440  -11.5140    0.0000 O   0  5
   24.7710  -11.2120    0.0000 O   0  0
   25.4850  -10.8000    0.0000 C   0  0
   26.2000  -11.2120    0.0000 C   0  0
   26.9140  -10.8000    0.0000 N   0  3
   27.3270  -11.5140    0.0000 C   0  0
   27.6280  -10.3870    0.0000 C   0  0
   26.5020  -10.0850    0.0000 C   0  0
   16.1970   -7.9120    0.0000 C   0  0
   16.9120   -8.3250    0.0000 C   0  0
   17.6260   -7.9120    0.0000 C   0  0
   18.3400   -8.3250    0.0000 C   0  0
   19.0550   -7.9120    0.0000 C   0  0
   19.7690   -8.3250    0.0000 C   0  0
   20.4840   -7.9120    0.0000 C   0  0
   20.4840   -7.0870    0.0000 C   0  0
   19.7690   -6.6750    0.0000 C   0  0
   19.7690   -5.8500    0.0000 C   0  0
   20.4840   -5.4370    0.0000 C   0  0
   20.4840   -4.6120    0.0000 C   0  0
   21.1980   -4.2000    0.0000 C   0  0
   21.9130   -4.6120    0.0000 C   0  0
   22.6270   -4.2000    0.0000 C   0  0
   23.3420   -4.6120    0.0000 C   0  0
   23.3420   -5.4370    0.0000 C   0  0
   24.0560   -5.8500    0.0000 C   0  0
   24.0560   -6.6750    0.0000 C   0  0
   23.3420   -7.0870    0.0000 C   0  0
   23.3420   -7.9120    0.0000 C   0  0
   22.6270   -8.3250    0.0000 C   0  0
   21.9130   -7.9120    0.0000 O   0  0
   16.1970  -14.5120    0.0000 C   0  0
   15.4820  -14.1000    0.0000 C   0  0
   14.7680  -14.5120    0.0000 C   0  0
   14.0540  -14.1000    0.0000 C   0  0
   14.0540  -13.2750    0.0000 C   0  0
   13.3390  -12.8620    0.0000 C   0  0
   13.3390  -12.0370    0.0000 C   0  0
   14.0540  -11.6250    0.0000 C   0  0
   14.0540  -10.8000    0.0000 C   0  0
   14.7680  -10.3870    0.0000 C   0  0
   15.4820  -10.8000    0.0000 C   0  0
   16.1970  -10.3870    0.0000 C   0  0
   16.9120  -10.8000    0.0000 C   0  0
   17.6260  -10.3870    0.0000 C   0  0
   18.3400  -10.8000    0.0000 C   0  0
   19.0550  -10.3870    0.0000 C   0  0
   19.7690  -10.8000    0.0000 C   0  0
   20.4840  -10.3870    0.0000 C   0  0
   20.4840   -9.5620    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08666

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15341

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.4520   -4.0660    0.0000 C   0  0
   21.7380   -4.4780    0.0000 C   0  0  1  0  0  0
   21.7380   -5.3030    0.0000 C   0  0
   23.1670   -4.4780    0.0000 O   0  0
   21.0230   -5.7160    0.0000 O   0  0
   21.0230   -4.0660    0.0000 O   0  0
   23.8810   -4.0660    0.0000 P   0  0
   24.2940   -4.7800    0.0000 O   0  0
   23.4690   -3.3510    0.0000 O   0  5
   24.5960   -3.6530    0.0000 O   0  0
   25.3100   -4.0660    0.0000 C   0  0
   26.0250   -3.6530    0.0000 C   0  0
   26.7390   -4.0660    0.0000 N   0  3
   27.1520   -3.3510    0.0000 C   0  0
   27.4540   -4.4780    0.0000 C   0  0
   26.3270   -4.7800    0.0000 C   0  0
   27.4540   -6.9530    0.0000 C   0  0
   26.7390   -6.5400    0.0000 C   0  0
   26.0250   -6.9530    0.0000 C   0  0
   25.3100   -6.5400    0.0000 C   0  0
   24.5960   -6.9530    0.0000 C   0  0
   23.8810   -6.5400    0.0000 C   0  0
   23.1670   -6.9530    0.0000 C   0  0
   23.1670   -7.7780    0.0000 C   0  0
   23.8810   -8.1900    0.0000 C   0  0
   23.8810   -9.0160    0.0000 C   0  0
   23.1670   -9.4280    0.0000 C   0  0
   23.1670  -10.2530    0.0000 C   0  0
   22.4520  -10.6660    0.0000 C   0  0
   21.7380  -10.2530    0.0000 C   0  0
   21.0230  -10.6660    0.0000 C   0  0
   20.3090  -10.2530    0.0000 C   0  0
   20.3090   -9.4280    0.0000 C   0  0
   19.5940   -9.0160    0.0000 C   0  0
   19.5940   -8.1900    0.0000 C   0  0
   20.3090   -7.7780    0.0000 C   0  0
   20.3090   -6.9530    0.0000 C   0  0
   21.0230   -6.5400    0.0000 C   0  0
   21.7380   -6.9530    0.0000 O   0  0
   13.1640   -7.7780    0.0000 C   0  0
   13.1640   -6.9530    0.0000 C   0  0
   12.4500   -6.5400    0.0000 C   0  0
   12.4500   -5.7160    0.0000 C   0  0
   13.1640   -5.3030    0.0000 C   0  0
   13.1640   -4.4780    0.0000 C   0  0
   13.8790   -4.0660    0.0000 C   0  0
   14.5930   -4.4780    0.0000 C   0  0
   14.5930   -5.3030    0.0000 C   0  0
   15.3080   -5.7160    0.0000 C   0  0
   16.0220   -5.3030    0.0000 C   0  0
   16.0220   -4.4780    0.0000 C   0  0
   16.7360   -4.0660    0.0000 C   0  0
   17.4510   -4.4780    0.0000 C   0  0
   18.1660   -4.0660    0.0000 C   0  0
   18.8800   -4.4780    0.0000 C   0  0
   19.5940   -4.0660    0.0000 C   0  0
   20.3090   -4.4780    0.0000 C   0  0
   20.3090   -5.3030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08667

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15342

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   24.3040   -0.0040    0.0000 C   0  0
   23.5890   -0.4170    0.0000 C   0  0  1  0  0  0
   23.5890   -1.2420    0.0000 C   0  0
   25.0180   -0.4170    0.0000 O   0  0
   22.8750   -1.6540    0.0000 O   0  0
   22.8750   -0.0040    0.0000 O   0  0
   25.7330   -0.0040    0.0000 P   0  0
   26.1450   -0.7180    0.0000 O   0  0
   25.3200    0.7100    0.0000 O   0  5
   26.4470    0.4080    0.0000 O   0  0
   27.1620   -0.0040    0.0000 C   0  0
   27.8760    0.4080    0.0000 C   0  0
   28.5910   -0.0040    0.0000 N   0  3
   29.0030    0.7100    0.0000 C   0  0
   29.3050   -0.4170    0.0000 C   0  0
   28.1780   -0.7180    0.0000 C   0  0
   19.3030  -10.3170    0.0000 C   0  0
   20.0170   -9.9040    0.0000 C   0  0
   20.0170   -9.0790    0.0000 C   0  0
   20.7320   -8.6670    0.0000 C   0  0
   20.7320   -7.8420    0.0000 C   0  0
   21.4460   -7.4290    0.0000 C   0  0
   22.1600   -7.8420    0.0000 C   0  0
   22.1600   -8.6670    0.0000 C   0  0
   22.8750   -9.0790    0.0000 C   0  0
   23.5890   -8.6670    0.0000 C   0  0
   23.5890   -7.8420    0.0000 C   0  0
   24.3040   -7.4290    0.0000 C   0  0
   24.3040   -6.6040    0.0000 C   0  0
   23.5890   -6.1920    0.0000 C   0  0
   22.8750   -6.6040    0.0000 C   0  0
   22.1600   -6.1920    0.0000 C   0  0
   22.1600   -5.3670    0.0000 C   0  0
   21.4460   -4.9540    0.0000 C   0  0
   21.4460   -4.1290    0.0000 C   0  0
   22.1600   -3.7170    0.0000 C   0  0
   22.1600   -2.8920    0.0000 C   0  0
   22.8750   -2.4790    0.0000 C   0  0
   23.5890   -2.8920    0.0000 O   0  0
    8.5860   -0.0040    0.0000 C   0  0
    9.3000   -0.4170    0.0000 C   0  0
   10.0140   -0.0040    0.0000 C   0  0
   10.7290   -0.4170    0.0000 C   0  0
   11.4430   -0.0040    0.0000 C   0  0
   12.1580   -0.4170    0.0000 C   0  0
   12.8720   -0.0040    0.0000 C   0  0
   13.5870   -0.4170    0.0000 C   0  0
   14.3010   -0.0040    0.0000 C   0  0
   15.0160   -0.4170    0.0000 C   0  0
   15.7300   -0.0040    0.0000 C   0  0
   16.4450   -0.4170    0.0000 C   0  0
   17.1590   -0.0040    0.0000 C   0  0
   17.8740   -0.4170    0.0000 C   0  0
   18.5880   -0.0040    0.0000 C   0  0
   19.3030   -0.4170    0.0000 C   0  0
   20.0170   -0.0040    0.0000 C   0  0
   20.7320   -0.4170    0.0000 C   0  0
   21.4460   -0.0040    0.0000 C   0  0
   22.1600   -0.4170    0.0000 C   0  0
   22.1600   -1.2420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)

> <Source_Id>
HMDB08668

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15343

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.2040  -12.7530    0.0000 C   0  0
   22.4890  -12.3410    0.0000 C   0  0  1  0  0  0
   22.4890  -11.5160    0.0000 C   0  0
   23.9180  -12.3410    0.0000 O   0  0
   23.2040  -11.1030    0.0000 O   0  0
   21.7750  -12.7530    0.0000 O   0  0
   24.6320  -12.7530    0.0000 P   0  0
   25.0450  -12.0390    0.0000 O   0  0
   24.2200  -13.4680    0.0000 O   0  5
   25.3470  -13.1660    0.0000 O   0  0
   26.0610  -12.7530    0.0000 C   0  0
   26.7760  -13.1660    0.0000 C   0  0
   27.4900  -12.7530    0.0000 N   0  3
   27.9030  -13.4680    0.0000 C   0  0
   28.2050  -12.3410    0.0000 C   0  0
   27.0780  -12.0390    0.0000 C   0  0
   21.0600   -2.4410    0.0000 C   0  0
   21.7750   -2.8530    0.0000 C   0  0
   22.4890   -2.4410    0.0000 C   0  0
   23.2040   -2.8530    0.0000 C   0  0
   23.9180   -2.4410    0.0000 C   0  0
   24.6320   -2.8530    0.0000 C   0  0
   24.6320   -3.6780    0.0000 C   0  0
   23.9180   -4.0910    0.0000 C   0  0
   23.9180   -4.9160    0.0000 C   0  0
   23.2040   -5.3280    0.0000 C   0  0
   22.4890   -4.9160    0.0000 C   0  0
   21.7750   -5.3280    0.0000 C   0  0
   21.7750   -6.1530    0.0000 C   0  0
   22.4890   -6.5660    0.0000 C   0  0
   23.2040   -6.1530    0.0000 C   0  0
   23.9180   -6.5660    0.0000 C   0  0
   23.9180   -7.3910    0.0000 C   0  0
   24.6320   -7.8030    0.0000 C   0  0
   24.6320   -8.6280    0.0000 C   0  0
   23.9180   -9.0410    0.0000 C   0  0
   23.9180   -9.8660    0.0000 C   0  0
   23.2040  -10.2780    0.0000 C   0  0
   22.4890   -9.8660    0.0000 O   0  0
    8.2000  -13.9910    0.0000 C   0  0
    8.9140  -13.5780    0.0000 C   0  0
    9.6290  -13.9910    0.0000 C   0  0
   10.3430  -13.5780    0.0000 C   0  0
   11.0580  -13.9910    0.0000 C   0  0
   11.7720  -13.5780    0.0000 C   0  0
   12.4860  -13.9910    0.0000 C   0  0
   13.2010  -13.5780    0.0000 C   0  0
   13.2010  -12.7530    0.0000 C   0  0
   13.9150  -12.3410    0.0000 C   0  0
   14.6300  -12.7530    0.0000 C   0  0
   15.3440  -12.3410    0.0000 C   0  0
   16.0590  -12.7530    0.0000 C   0  0
   16.7730  -12.3410    0.0000 C   0  0
   17.4880  -12.7530    0.0000 C   0  0
   18.2020  -12.3410    0.0000 C   0  0
   18.9170  -12.7530    0.0000 C   0  0
   19.6310  -12.3410    0.0000 C   0  0
   20.3460  -12.7530    0.0000 C   0  0
   21.0600  -12.3410    0.0000 C   0  0
   21.0600  -11.5160    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))

> <Source_Id>
HMDB08669

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15344

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.6110  -11.9790    0.0000 C   0  0
   18.8970  -11.5660    0.0000 C   0  0  1  0  0  0
   18.8970  -10.7420    0.0000 C   0  0
   20.3260  -11.5660    0.0000 O   0  0
   19.6110  -10.3290    0.0000 O   0  0
   18.1820  -11.9790    0.0000 O   0  0
   21.0400  -11.9790    0.0000 P   0  0
   20.6280  -12.6940    0.0000 O   0  0
   21.4530  -11.2640    0.0000 O   0  5
   21.7550  -12.3920    0.0000 O   0  0
   22.4690  -11.9790    0.0000 C   0  0
   23.1840  -12.3920    0.0000 C   0  0
   23.8980  -11.9790    0.0000 N   0  3
   24.3110  -12.6940    0.0000 C   0  0
   24.6130  -11.5660    0.0000 C   0  0
   23.4860  -11.2640    0.0000 C   0  0
   13.1810   -9.0920    0.0000 C   0  0
   13.8960   -9.5040    0.0000 C   0  0
   14.6100   -9.0920    0.0000 C   0  0
   15.3250   -9.5040    0.0000 C   0  0
   16.0390   -9.0920    0.0000 C   0  0
   16.7540   -9.5040    0.0000 C   0  0
   17.4680   -9.0920    0.0000 C   0  0
   17.4680   -8.2660    0.0000 C   0  0
   16.7540   -7.8540    0.0000 C   0  0
   16.7540   -7.0290    0.0000 C   0  0
   17.4680   -6.6160    0.0000 C   0  0
   17.4680   -5.7920    0.0000 C   0  0
   18.1820   -5.3790    0.0000 C   0  0
   18.8970   -5.7920    0.0000 C   0  0
   19.6110   -5.3790    0.0000 C   0  0
   20.3260   -5.7920    0.0000 C   0  0
   20.3260   -6.6160    0.0000 C   0  0
   21.0400   -7.0290    0.0000 C   0  0
   21.0400   -7.8540    0.0000 C   0  0
   20.3260   -8.2660    0.0000 C   0  0
   20.3260   -9.0920    0.0000 C   0  0
   19.6110   -9.5040    0.0000 C   0  0
   18.8970   -9.0920    0.0000 O   0  0
    6.7510   -9.5040    0.0000 C   0  0
    6.7510  -10.3290    0.0000 C   0  0
    7.4650  -10.7420    0.0000 C   0  0
    7.4650  -11.5660    0.0000 C   0  0
    8.1800  -11.9790    0.0000 C   0  0
    8.1800  -12.8040    0.0000 C   0  0
    8.8940  -13.2160    0.0000 C   0  0
    9.6090  -12.8040    0.0000 C   0  0
   10.3230  -13.2160    0.0000 C   0  0
   11.0380  -12.8040    0.0000 C   0  0
   11.0380  -11.9790    0.0000 C   0  0
   11.7520  -11.5660    0.0000 C   0  0
   12.4670  -11.9790    0.0000 C   0  0
   13.1810  -11.5660    0.0000 C   0  0
   13.8960  -11.9790    0.0000 C   0  0
   14.6100  -11.5660    0.0000 C   0  0
   15.3250  -11.9790    0.0000 C   0  0
   16.0390  -11.5660    0.0000 C   0  0
   16.7540  -11.9790    0.0000 C   0  0
   17.4680  -11.5660    0.0000 C   0  0
   17.4680  -10.7420    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08670

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15345

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.4630   -9.7610    0.0000 C   0  0
   18.7490   -9.3480    0.0000 C   0  0  1  0  0  0
   18.7490   -8.5240    0.0000 C   0  0
   20.1780   -9.3480    0.0000 O   0  0
   19.4630   -8.1110    0.0000 O   0  0
   18.0340   -9.7610    0.0000 O   0  0
   20.8920   -9.7610    0.0000 P   0  0
   21.3040   -9.0460    0.0000 O   0  0
   20.4800  -10.4760    0.0000 O   0  5
   21.6060  -10.1740    0.0000 O   0  0
   22.3210   -9.7610    0.0000 C   0  0
   23.0350  -10.1740    0.0000 C   0  0
   23.7500   -9.7610    0.0000 N   0  3
   24.1620  -10.4760    0.0000 C   0  0
   24.4640   -9.3480    0.0000 C   0  0
   23.3370   -9.0460    0.0000 C   0  0
   13.0330   -6.8740    0.0000 C   0  0
   13.7470   -7.2860    0.0000 C   0  0
   14.4620   -6.8740    0.0000 C   0  0
   15.1760   -7.2860    0.0000 C   0  0
   15.8910   -6.8740    0.0000 C   0  0
   16.6050   -7.2860    0.0000 C   0  0
   17.3200   -6.8740    0.0000 C   0  0
   17.3200   -6.0480    0.0000 C   0  0
   16.6050   -5.6360    0.0000 C   0  0
   16.6050   -4.8110    0.0000 C   0  0
   17.3200   -4.3980    0.0000 C   0  0
   17.3200   -3.5740    0.0000 C   0  0
   18.0340   -3.1610    0.0000 C   0  0
   18.7490   -3.5740    0.0000 C   0  0
   19.4630   -3.1610    0.0000 C   0  0
   20.1780   -3.5740    0.0000 C   0  0
   20.1780   -4.3980    0.0000 C   0  0
   20.8920   -4.8110    0.0000 C   0  0
   20.8920   -5.6360    0.0000 C   0  0
   20.1780   -6.0480    0.0000 C   0  0
   20.1780   -6.8740    0.0000 C   0  0
   19.4630   -7.2860    0.0000 C   0  0
   18.7490   -6.8740    0.0000 O   0  0
   18.0340  -17.1860    0.0000 C   0  0
   17.3200  -16.7740    0.0000 C   0  0
   17.3200  -15.9480    0.0000 C   0  0
   16.6050  -15.5360    0.0000 C   0  0
   16.6050  -14.7110    0.0000 C   0  0
   15.8910  -14.2980    0.0000 C   0  0
   15.8910  -13.4740    0.0000 C   0  0
   15.1760  -13.0610    0.0000 C   0  0
   14.4620  -13.4740    0.0000 C   0  0
   13.7470  -13.0610    0.0000 C   0  0
   13.7470  -12.2360    0.0000 C   0  0
   13.0330  -11.8240    0.0000 C   0  0
   13.0330  -10.9980    0.0000 C   0  0
   13.7470  -10.5860    0.0000 C   0  0
   13.7470   -9.7610    0.0000 C   0  0
   14.4620   -9.3480    0.0000 C   0  0
   15.1760   -9.7610    0.0000 C   0  0
   15.8910   -9.3480    0.0000 C   0  0
   16.6050   -9.7610    0.0000 C   0  0
   17.3200   -9.3480    0.0000 C   0  0
   17.3200   -8.5240    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08671

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15346

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.7400   -2.8980    0.0000 C   0  0
   20.0260   -3.3100    0.0000 C   0  0  1  0  0  0
   20.0260   -4.1350    0.0000 C   0  0
   21.4550   -3.3100    0.0000 O   0  0
   19.3110   -4.5480    0.0000 O   0  0
   19.3110   -2.8980    0.0000 O   0  0
   22.1690   -2.8980    0.0000 P   0  0
   22.5820   -3.6120    0.0000 O   0  0
   21.7570   -2.1830    0.0000 O   0  5
   22.8840   -2.4850    0.0000 O   0  0
   23.5980   -2.8980    0.0000 C   0  0
   24.3130   -2.4850    0.0000 C   0  0
   25.0270   -2.8980    0.0000 N   0  3
   25.4400   -2.1830    0.0000 C   0  0
   25.7420   -3.3100    0.0000 C   0  0
   24.6150   -3.6120    0.0000 C   0  0
   25.7420   -5.7850    0.0000 C   0  0
   25.0270   -5.3720    0.0000 C   0  0
   24.3130   -5.7850    0.0000 C   0  0
   23.5980   -5.3720    0.0000 C   0  0
   22.8840   -5.7850    0.0000 C   0  0
   22.1690   -5.3720    0.0000 C   0  0
   21.4550   -5.7850    0.0000 C   0  0
   21.4550   -6.6100    0.0000 C   0  0
   22.1690   -7.0220    0.0000 C   0  0
   22.1690   -7.8480    0.0000 C   0  0
   21.4550   -8.2600    0.0000 C   0  0
   21.4550   -9.0850    0.0000 C   0  0
   20.7400   -9.4980    0.0000 C   0  0
   20.0260   -9.0850    0.0000 C   0  0
   19.3110   -9.4980    0.0000 C   0  0
   18.5970   -9.0850    0.0000 C   0  0
   18.5970   -8.2600    0.0000 C   0  0
   17.8820   -7.8480    0.0000 C   0  0
   17.8820   -7.0220    0.0000 C   0  0
   18.5970   -6.6100    0.0000 C   0  0
   18.5970   -5.7850    0.0000 C   0  0
   19.3110   -5.3720    0.0000 C   0  0
   20.0260   -5.7850    0.0000 O   0  0
   15.7390   -4.1350    0.0000 C   0  0
   15.0250   -4.5480    0.0000 C   0  0
   15.0250   -5.3720    0.0000 C   0  0
   14.3100   -5.7850    0.0000 C   0  0
   14.3100   -6.6100    0.0000 C   0  0
   13.5960   -7.0220    0.0000 C   0  0
   12.8810   -6.6100    0.0000 C   0  0
   12.8810   -5.7850    0.0000 C   0  0
   12.1670   -5.3720    0.0000 C   0  0
   12.1670   -4.5480    0.0000 C   0  0
   12.8810   -4.1350    0.0000 C   0  0
   12.8810   -3.3100    0.0000 C   0  0
   13.5960   -2.8980    0.0000 C   0  0
   14.3100   -3.3100    0.0000 C   0  0
   15.0250   -2.8980    0.0000 C   0  0
   15.7390   -3.3100    0.0000 C   0  0
   16.4540   -2.8980    0.0000 C   0  0
   17.1680   -3.3100    0.0000 C   0  0
   17.8820   -2.8980    0.0000 C   0  0
   18.5970   -3.3100    0.0000 C   0  0
   18.5970   -4.1350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08672

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15347

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.4080   -9.1010    0.0000 C   0  0
   18.6940   -8.6890    0.0000 C   0  0  1  0  0  0
   18.6940   -7.8640    0.0000 C   0  0
   20.1230   -8.6890    0.0000 O   0  0
   19.4080   -7.4510    0.0000 O   0  0
   17.9800   -9.1010    0.0000 O   0  0
   20.8370   -9.1010    0.0000 P   0  0
   21.2500   -8.3870    0.0000 O   0  0
   20.4250   -9.8160    0.0000 O   0  5
   21.5520   -9.5140    0.0000 O   0  0
   22.2660   -9.1010    0.0000 C   0  0
   22.9810   -9.5140    0.0000 C   0  0
   23.6950   -9.1010    0.0000 N   0  3
   24.1080   -9.8160    0.0000 C   0  0
   24.4100   -8.6890    0.0000 C   0  0
   23.2830   -8.3870    0.0000 C   0  0
   12.9780   -6.2140    0.0000 C   0  0
   13.6930   -6.6260    0.0000 C   0  0
   14.4070   -6.2140    0.0000 C   0  0
   15.1220   -6.6260    0.0000 C   0  0
   15.8360   -6.2140    0.0000 C   0  0
   16.5500   -6.6260    0.0000 C   0  0
   17.2650   -6.2140    0.0000 C   0  0
   17.2650   -5.3890    0.0000 C   0  0
   16.5500   -4.9760    0.0000 C   0  0
   16.5500   -4.1510    0.0000 C   0  0
   17.2650   -3.7390    0.0000 C   0  0
   17.2650   -2.9140    0.0000 C   0  0
   17.9800   -2.5010    0.0000 C   0  0
   18.6940   -2.9140    0.0000 C   0  0
   19.4080   -2.5010    0.0000 C   0  0
   20.1230   -2.9140    0.0000 C   0  0
   20.1230   -3.7390    0.0000 C   0  0
   20.8370   -4.1510    0.0000 C   0  0
   20.8370   -4.9760    0.0000 C   0  0
   20.1230   -5.3890    0.0000 C   0  0
   20.1230   -6.2140    0.0000 C   0  0
   19.4080   -6.6260    0.0000 C   0  0
   18.6940   -6.2140    0.0000 O   0  0
   14.4070  -10.3390    0.0000 C   0  0
   15.1220   -9.9260    0.0000 C   0  0
   15.8360  -10.3390    0.0000 C   0  0
   15.8360  -11.1640    0.0000 C   0  0
   16.5500  -11.5760    0.0000 C   0  0
   16.5500  -12.4010    0.0000 C   0  0
   15.8360  -12.8140    0.0000 C   0  0
   15.1220  -12.4010    0.0000 C   0  0
   14.4070  -12.8140    0.0000 C   0  0
   13.6930  -12.4010    0.0000 C   0  0
   13.6930  -11.5760    0.0000 C   0  0
   12.9780  -11.1640    0.0000 C   0  0
   12.9780  -10.3390    0.0000 C   0  0
   13.6930   -9.9260    0.0000 C   0  0
   13.6930   -9.1010    0.0000 C   0  0
   14.4070   -8.6890    0.0000 C   0  0
   15.1220   -9.1010    0.0000 C   0  0
   15.8360   -8.6890    0.0000 C   0  0
   16.5500   -9.1010    0.0000 C   0  0
   17.2650   -8.6890    0.0000 C   0  0
   17.2650   -7.8640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08673

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15348

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   22.2080   -4.5710    0.0000 C   0  0
   21.4940   -4.9830    0.0000 C   0  0  1  0  0  0
   21.4940   -5.8080    0.0000 C   0  0
   22.9230   -4.9830    0.0000 O   0  0
   20.7800   -6.2210    0.0000 O   0  0
   20.7800   -4.5710    0.0000 O   0  0
   23.6380   -4.5710    0.0000 P   0  0
   24.0500   -5.2850    0.0000 O   0  0
   23.2250   -3.8560    0.0000 O   0  5
   24.3520   -4.1580    0.0000 O   0  0
   25.0660   -4.5710    0.0000 C   0  0
   25.7810   -4.1580    0.0000 C   0  0
   26.4950   -4.5710    0.0000 N   0  3
   26.9080   -3.8560    0.0000 C   0  0
   27.2100   -4.9830    0.0000 C   0  0
   26.0830   -5.2850    0.0000 C   0  0
   27.2100   -7.4580    0.0000 C   0  0
   26.4950   -7.0460    0.0000 C   0  0
   25.7810   -7.4580    0.0000 C   0  0
   25.0660   -7.0460    0.0000 C   0  0
   24.3520   -7.4580    0.0000 C   0  0
   23.6380   -7.0460    0.0000 C   0  0
   22.9230   -7.4580    0.0000 C   0  0
   22.9230   -8.2830    0.0000 C   0  0
   23.6380   -8.6960    0.0000 C   0  0
   23.6380   -9.5210    0.0000 C   0  0
   22.9230   -9.9330    0.0000 C   0  0
   22.9230  -10.7580    0.0000 C   0  0
   22.2080  -11.1710    0.0000 C   0  0
   21.4940  -10.7580    0.0000 C   0  0
   20.7800  -11.1710    0.0000 C   0  0
   20.0650  -10.7580    0.0000 C   0  0
   20.0650   -9.9330    0.0000 C   0  0
   19.3510   -9.5210    0.0000 C   0  0
   19.3510   -8.6960    0.0000 C   0  0
   20.0650   -8.2830    0.0000 C   0  0
   20.0650   -7.4580    0.0000 C   0  0
   20.7800   -7.0460    0.0000 C   0  0
   21.4940   -7.4580    0.0000 O   0  0
   17.9220   -7.0460    0.0000 C   0  0
   17.2070   -7.4580    0.0000 C   0  0
   17.2070   -8.2830    0.0000 C   0  0
   16.4930   -8.6960    0.0000 C   0  0
   15.7780   -8.2830    0.0000 C   0  0
   15.0640   -8.6960    0.0000 C   0  0
   14.3490   -8.2830    0.0000 C   0  0
   14.3490   -7.4580    0.0000 C   0  0
   13.6350   -7.0460    0.0000 C   0  0
   13.6350   -6.2210    0.0000 C   0  0
   14.3490   -5.8080    0.0000 C   0  0
   14.3490   -4.9830    0.0000 C   0  0
   15.0640   -4.5710    0.0000 C   0  0
   15.7780   -4.9830    0.0000 C   0  0
   16.4930   -4.5710    0.0000 C   0  0
   17.2070   -4.9830    0.0000 C   0  0
   17.9220   -4.5710    0.0000 C   0  0
   18.6360   -4.9830    0.0000 C   0  0
   19.3510   -4.5710    0.0000 C   0  0
   20.0650   -4.9830    0.0000 C   0  0
   20.0650   -5.8080    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08674

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15349

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   22.2130  -11.8300    0.0000 C   0  0
   21.4980  -11.4170    0.0000 C   0  0  1  0  0  0
   21.4980  -10.5920    0.0000 C   0  0
   22.9270  -11.4170    0.0000 O   0  0
   22.2130  -10.1800    0.0000 O   0  0
   20.7840  -11.8300    0.0000 O   0  0
   23.6420  -11.8300    0.0000 P   0  0
   24.0540  -11.1150    0.0000 O   0  0
   23.2290  -12.5440    0.0000 O   0  5
   24.3560  -12.2420    0.0000 O   0  0
   25.0710  -11.8300    0.0000 C   0  0
   25.7850  -12.2420    0.0000 C   0  0
   26.5000  -11.8300    0.0000 N   0  3
   26.9120  -12.5440    0.0000 C   0  0
   27.2140  -11.4170    0.0000 C   0  0
   26.0870  -11.1150    0.0000 C   0  0
   20.0690   -1.5170    0.0000 C   0  0
   20.7840   -1.9300    0.0000 C   0  0
   21.4980   -1.5170    0.0000 C   0  0
   22.2130   -1.9300    0.0000 C   0  0
   22.9270   -1.5170    0.0000 C   0  0
   23.6420   -1.9300    0.0000 C   0  0
   23.6420   -2.7550    0.0000 C   0  0
   22.9270   -3.1670    0.0000 C   0  0
   22.2130   -2.7550    0.0000 C   0  0
   21.4980   -3.1670    0.0000 C   0  0
   21.4980   -3.9920    0.0000 C   0  0
   20.7840   -4.4050    0.0000 C   0  0
   20.7840   -5.2300    0.0000 C   0  0
   21.4980   -5.6420    0.0000 C   0  0
   22.2130   -5.2300    0.0000 C   0  0
   22.9270   -5.6420    0.0000 C   0  0
   22.9270   -6.4670    0.0000 C   0  0
   23.6420   -6.8800    0.0000 C   0  0
   23.6420   -7.7050    0.0000 C   0  0
   22.9270   -8.1170    0.0000 C   0  0
   22.9270   -8.9420    0.0000 C   0  0
   22.2130   -9.3550    0.0000 C   0  0
   21.4980   -8.9420    0.0000 O   0  0
   11.4960  -15.5420    0.0000 C   0  0
   12.2100  -15.1300    0.0000 C   0  0
   12.2100  -14.3050    0.0000 C   0  0
   12.9250  -13.8920    0.0000 C   0  0
   13.6390  -14.3050    0.0000 C   0  0
   13.6390  -15.1300    0.0000 C   0  0
   14.3540  -15.5420    0.0000 C   0  0
   15.0680  -15.1300    0.0000 C   0  0
   15.7820  -15.5420    0.0000 C   0  0
   16.4970  -15.1300    0.0000 C   0  0
   16.4970  -14.3050    0.0000 C   0  0
   15.7820  -13.8920    0.0000 C   0  0
   15.7820  -13.0670    0.0000 C   0  0
   16.4970  -12.6550    0.0000 C   0  0
   16.4970  -11.8300    0.0000 C   0  0
   17.2110  -11.4170    0.0000 C   0  0
   17.9260  -11.8300    0.0000 C   0  0
   18.6400  -11.4170    0.0000 C   0  0
   19.3550  -11.8300    0.0000 C   0  0
   20.0690  -11.4170    0.0000 C   0  0
   20.0690  -10.5920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08675

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15350

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   21.9250    0.3330    0.0000 C   0  0
   21.2100   -0.0800    0.0000 C   0  0  1  0  0  0
   21.2100   -0.9050    0.0000 C   0  0
   22.6390   -0.0800    0.0000 O   0  0
   20.4960   -1.3170    0.0000 O   0  0
   20.4960    0.3330    0.0000 O   0  0
   23.3540    0.3330    0.0000 P   0  0
   23.7660   -0.3820    0.0000 O   0  0
   22.9410    1.0470    0.0000 O   0  5
   24.0680    0.7450    0.0000 O   0  0
   24.7830    0.3330    0.0000 C   0  0
   25.4970    0.7450    0.0000 C   0  0
   26.2120    0.3330    0.0000 N   0  3
   26.6240    1.0470    0.0000 C   0  0
   26.9260   -0.0800    0.0000 C   0  0
   25.7990   -0.3820    0.0000 C   0  0
   16.9240   -9.9800    0.0000 C   0  0
   17.6380   -9.5670    0.0000 C   0  0
   17.6380   -8.7420    0.0000 C   0  0
   18.3530   -8.3300    0.0000 C   0  0
   18.3530   -7.5050    0.0000 C   0  0
   19.0670   -7.0920    0.0000 C   0  0
   19.7820   -7.5050    0.0000 C   0  0
   19.7820   -8.3300    0.0000 C   0  0
   20.4960   -8.7420    0.0000 C   0  0
   21.2100   -8.3300    0.0000 C   0  0
   21.2100   -7.5050    0.0000 C   0  0
   21.9250   -7.0920    0.0000 C   0  0
   21.9250   -6.2670    0.0000 C   0  0
   21.2100   -5.8550    0.0000 C   0  0
   20.4960   -6.2670    0.0000 C   0  0
   19.7820   -5.8550    0.0000 C   0  0
   19.7820   -5.0300    0.0000 C   0  0
   19.0670   -4.6170    0.0000 C   0  0
   19.0670   -3.7920    0.0000 C   0  0
   19.7820   -3.3800    0.0000 C   0  0
   19.7820   -2.5550    0.0000 C   0  0
   20.4960   -2.1420    0.0000 C   0  0
   21.2100   -2.5550    0.0000 O   0  0
    4.7780    0.3330    0.0000 C   0  0
    5.4920   -0.0800    0.0000 C   0  0
    6.2070    0.3330    0.0000 C   0  0
    6.9210   -0.0800    0.0000 C   0  0
    7.6360    0.3330    0.0000 C   0  0
    8.3500   -0.0800    0.0000 C   0  0
    9.0640    0.3330    0.0000 C   0  0
    9.7790   -0.0800    0.0000 C   0  0
   10.4930    0.3330    0.0000 C   0  0
   11.2080   -0.0800    0.0000 C   0  0
   11.9220    0.3330    0.0000 C   0  0
   12.6370   -0.0800    0.0000 C   0  0
   13.3510    0.3330    0.0000 C   0  0
   14.0660   -0.0800    0.0000 C   0  0
   14.7800    0.3330    0.0000 C   0  0
   15.4950   -0.0800    0.0000 C   0  0
   16.2090    0.3330    0.0000 C   0  0
   16.9240   -0.0800    0.0000 C   0  0
   17.6380    0.3330    0.0000 C   0  0
   18.3530   -0.0800    0.0000 C   0  0
   19.0670    0.3330    0.0000 C   0  0
   19.7820   -0.0800    0.0000 C   0  0
   19.7820   -0.9050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)

> <Source_Id>
HMDB08676

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15351

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   23.5330  -14.5150    0.0000 C   0  0
   22.8180  -14.1020    0.0000 C   0  0  1  0  0  0
   22.8180  -13.2770    0.0000 C   0  0
   24.2470  -14.1020    0.0000 O   0  0
   23.5330  -12.8650    0.0000 O   0  0
   22.1040  -14.5150    0.0000 O   0  0
   24.9620  -14.5150    0.0000 P   0  0
   25.3740  -13.8000    0.0000 O   0  0
   24.5490  -15.2290    0.0000 O   0  5
   25.6760  -14.9270    0.0000 O   0  0
   26.3910  -14.5150    0.0000 C   0  0
   27.1050  -14.9270    0.0000 C   0  0
   27.8200  -14.5150    0.0000 N   0  3
   28.2320  -15.2290    0.0000 C   0  0
   28.5340  -14.1020    0.0000 C   0  0
   27.4070  -13.8000    0.0000 C   0  0
   21.3900   -4.2020    0.0000 C   0  0
   22.1040   -4.6150    0.0000 C   0  0
   22.8180   -4.2020    0.0000 C   0  0
   23.5330   -4.6150    0.0000 C   0  0
   24.2470   -4.2020    0.0000 C   0  0
   24.9620   -4.6150    0.0000 C   0  0
   24.9620   -5.4400    0.0000 C   0  0
   24.2470   -5.8520    0.0000 C   0  0
   24.2470   -6.6770    0.0000 C   0  0
   23.5330   -7.0900    0.0000 C   0  0
   22.8180   -6.6770    0.0000 C   0  0
   22.1040   -7.0900    0.0000 C   0  0
   22.1040   -7.9150    0.0000 C   0  0
   22.8180   -8.3270    0.0000 C   0  0
   23.5330   -7.9150    0.0000 C   0  0
   24.2470   -8.3270    0.0000 C   0  0
   24.2470   -9.1520    0.0000 C   0  0
   24.9620   -9.5650    0.0000 C   0  0
   24.9620  -10.3900    0.0000 C   0  0
   24.2470  -10.8020    0.0000 C   0  0
   24.2470  -11.6270    0.0000 C   0  0
   23.5330  -12.0400    0.0000 C   0  0
   22.8180  -11.6270    0.0000 O   0  0
    7.1000  -15.7520    0.0000 C   0  0
    7.8150  -15.3400    0.0000 C   0  0
    8.5290  -15.7520    0.0000 C   0  0
    9.2440  -15.3400    0.0000 C   0  0
    9.9580  -15.7520    0.0000 C   0  0
   10.6720  -15.3400    0.0000 C   0  0
   11.3870  -15.7520    0.0000 C   0  0
   12.1010  -15.3400    0.0000 C   0  0
   12.1010  -14.5150    0.0000 C   0  0
   12.8160  -14.1020    0.0000 C   0  0
   13.5300  -14.5150    0.0000 C   0  0
   14.2450  -14.1020    0.0000 C   0  0
   14.9590  -14.5150    0.0000 C   0  0
   15.6740  -14.1020    0.0000 C   0  0
   16.3880  -14.5150    0.0000 C   0  0
   17.1030  -14.1020    0.0000 C   0  0
   17.8170  -14.5150    0.0000 C   0  0
   18.5320  -14.1020    0.0000 C   0  0
   19.2460  -14.5150    0.0000 C   0  0
   19.9610  -14.1020    0.0000 C   0  0
   20.6750  -14.5150    0.0000 C   0  0
   21.3900  -14.1020    0.0000 C   0  0
   21.3900  -13.2770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z))

> <Source_Id>
HMDB08677

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15352

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   23.3190  -13.1390    0.0000 C   0  0
   22.6040  -12.7270    0.0000 C   0  0  1  0  0  0
   22.6040  -11.9020    0.0000 C   0  0
   24.0330  -12.7270    0.0000 O   0  0
   23.3190  -11.4890    0.0000 O   0  0
   21.8900  -13.1390    0.0000 O   0  0
   24.7480  -13.1390    0.0000 P   0  0
   24.3350  -13.8540    0.0000 O   0  0
   25.1600  -12.4250    0.0000 O   0  5
   25.4620  -13.5520    0.0000 O   0  0
   26.1770  -13.1390    0.0000 C   0  0
   26.8910  -13.5520    0.0000 C   0  0
   27.6060  -13.1390    0.0000 N   0  3
   28.0180  -13.8540    0.0000 C   0  0
   28.3200  -12.7270    0.0000 C   0  0
   27.1930  -12.4250    0.0000 C   0  0
   16.8880  -10.2520    0.0000 C   0  0
   17.6030  -10.6640    0.0000 C   0  0
   18.3180  -10.2520    0.0000 C   0  0
   19.0320  -10.6640    0.0000 C   0  0
   19.7460  -10.2520    0.0000 C   0  0
   20.4610  -10.6640    0.0000 C   0  0
   21.1750  -10.2520    0.0000 C   0  0
   21.1750   -9.4270    0.0000 C   0  0
   20.4610   -9.0140    0.0000 C   0  0
   20.4610   -8.1890    0.0000 C   0  0
   21.1750   -7.7770    0.0000 C   0  0
   21.1750   -6.9520    0.0000 C   0  0
   21.8900   -6.5390    0.0000 C   0  0
   22.6040   -6.9520    0.0000 C   0  0
   23.3190   -6.5390    0.0000 C   0  0
   24.0330   -6.9520    0.0000 C   0  0
   24.0330   -7.7770    0.0000 C   0  0
   24.7480   -8.1890    0.0000 C   0  0
   24.7480   -9.0140    0.0000 C   0  0
   24.0330   -9.4270    0.0000 C   0  0
   24.0330  -10.2520    0.0000 C   0  0
   23.3190  -10.6640    0.0000 C   0  0
   22.6040  -10.2520    0.0000 O   0  0
    9.0290  -10.6640    0.0000 C   0  0
    9.0290  -11.4890    0.0000 C   0  0
    9.7440  -11.9020    0.0000 C   0  0
    9.7440  -12.7270    0.0000 C   0  0
   10.4580  -13.1390    0.0000 C   0  0
   10.4580  -13.9640    0.0000 C   0  0
   11.1730  -14.3770    0.0000 C   0  0
   11.8870  -13.9640    0.0000 C   0  0
   12.6020  -14.3770    0.0000 C   0  0
   13.3160  -13.9640    0.0000 C   0  0
   13.3160  -13.1390    0.0000 C   0  0
   14.0310  -12.7270    0.0000 C   0  0
   14.7450  -13.1390    0.0000 C   0  0
   15.4600  -12.7270    0.0000 C   0  0
   16.1740  -13.1390    0.0000 C   0  0
   16.8880  -12.7270    0.0000 C   0  0
   17.6030  -13.1390    0.0000 C   0  0
   18.3180  -12.7270    0.0000 C   0  0
   19.0320  -13.1390    0.0000 C   0  0
   19.7460  -12.7270    0.0000 C   0  0
   20.4610  -13.1390    0.0000 C   0  0
   21.1750  -12.7270    0.0000 C   0  0
   21.1750  -11.9020    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08678

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15353

> <Molecular_Formula>
C52H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   21.3310   -9.8230    0.0000 C   0  0
   20.6170   -9.4110    0.0000 C   0  0  1  0  0  0
   20.6170   -8.5860    0.0000 C   0  0
   22.0460   -9.4110    0.0000 O   0  0
   21.3310   -8.1730    0.0000 O   0  0
   19.9020   -9.8230    0.0000 O   0  0
   22.7600   -9.8230    0.0000 P   0  0
   23.1730   -9.1090    0.0000 O   0  0
   22.3480  -10.5380    0.0000 O   0  5
   23.4750  -10.2360    0.0000 O   0  0
   24.1890   -9.8230    0.0000 C   0  0
   24.9040  -10.2360    0.0000 C   0  0
   25.6180   -9.8230    0.0000 N   0  3
   26.0310  -10.5380    0.0000 C   0  0
   26.3330   -9.4110    0.0000 C   0  0
   25.2060   -9.1090    0.0000 C   0  0
   14.9010   -6.9360    0.0000 C   0  0
   15.6160   -7.3480    0.0000 C   0  0
   16.3300   -6.9360    0.0000 C   0  0
   17.0440   -7.3480    0.0000 C   0  0
   17.7590   -6.9360    0.0000 C   0  0
   18.4730   -7.3480    0.0000 C   0  0
   19.1880   -6.9360    0.0000 C   0  0
   19.1880   -6.1110    0.0000 C   0  0
   18.4730   -5.6980    0.0000 C   0  0
   18.4730   -4.8730    0.0000 C   0  0
   19.1880   -4.4610    0.0000 C   0  0
   19.1880   -3.6360    0.0000 C   0  0
   19.9020   -3.2230    0.0000 C   0  0
   20.6170   -3.6360    0.0000 C   0  0
   21.3310   -3.2230    0.0000 C   0  0
   22.0460   -3.6360    0.0000 C   0  0
   22.0460   -4.4610    0.0000 C   0  0
   22.7600   -4.8730    0.0000 C   0  0
   22.7600   -5.6980    0.0000 C   0  0
   22.0460   -6.1110    0.0000 C   0  0
   22.0460   -6.9360    0.0000 C   0  0
   21.3310   -7.3480    0.0000 C   0  0
   20.6170   -6.9360    0.0000 O   0  0
   14.9010  -11.0610    0.0000 C   0  0
   15.6160  -10.6480    0.0000 C   0  0
   16.3300  -11.0610    0.0000 C   0  0
   16.3300  -11.8860    0.0000 C   0  0
   17.0440  -12.2980    0.0000 C   0  0
   17.0440  -13.1230    0.0000 C   0  0
   16.3300  -13.5360    0.0000 C   0  0
   15.6160  -13.1230    0.0000 C   0  0
   14.9010  -13.5360    0.0000 C   0  0
   14.1870  -13.1230    0.0000 C   0  0
   14.1870  -12.2980    0.0000 C   0  0
   13.4720  -11.8860    0.0000 C   0  0
   13.4720  -11.0610    0.0000 C   0  0
   14.1870  -10.6480    0.0000 C   0  0
   14.1870   -9.8230    0.0000 C   0  0
   14.9010   -9.4110    0.0000 C   0  0
   15.6160   -9.8230    0.0000 C   0  0
   16.3300   -9.4110    0.0000 C   0  0
   17.0440   -9.8230    0.0000 C   0  0
   17.7590   -9.4110    0.0000 C   0  0
   18.4730   -9.8230    0.0000 C   0  0
   19.1880   -9.4110    0.0000 C   0  0
   19.1880   -8.5860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08679

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15354

> <Molecular_Formula>
C52H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   20.3830   -7.1840    0.0000 C   0  0
   19.6680   -6.7720    0.0000 C   0  0  1  0  0  0
   18.9540   -7.1840    0.0000 C   0  0
   21.0970   -6.7720    0.0000 O   0  0
   18.2400   -6.7720    0.0000 O   0  0
   19.6680   -5.9470    0.0000 O   0  0
   21.8120   -7.1840    0.0000 P   0  0
   22.2240   -6.4700    0.0000 O   0  0
   21.3990   -7.8990    0.0000 O   0  5
   22.5260   -7.5970    0.0000 O   0  0
   23.2410   -7.1840    0.0000 C   0  0
   23.9550   -7.5970    0.0000 C   0  0
   24.6700   -7.1840    0.0000 N   0  3
   25.0820   -7.8990    0.0000 C   0  0
   25.3840   -6.7720    0.0000 C   0  0
   24.2570   -6.4700    0.0000 C   0  0
   20.3830  -12.9590    0.0000 C   0  0
   20.3830  -12.1340    0.0000 C   0  0
   19.6680  -11.7220    0.0000 C   0  0
   19.6680  -10.8970    0.0000 C   0  0
   18.9540  -10.4840    0.0000 C   0  0
   18.9540   -9.6590    0.0000 C   0  0
   18.2400   -9.2470    0.0000 C   0  0
   17.5250   -9.6590    0.0000 C   0  0
   17.5250  -10.4840    0.0000 C   0  0
   16.8110  -10.8970    0.0000 C   0  0
   16.0960  -10.4840    0.0000 C   0  0
   15.3820  -10.8970    0.0000 C   0  0
   14.6670  -10.4840    0.0000 C   0  0
   14.6670   -9.6590    0.0000 C   0  0
   13.9530   -9.2470    0.0000 C   0  0
   13.9530   -8.4220    0.0000 C   0  0
   14.6670   -8.0090    0.0000 C   0  0
   14.6670   -7.1840    0.0000 C   0  0
   15.3820   -6.7720    0.0000 C   0  0
   16.0960   -7.1840    0.0000 C   0  0
   16.8110   -6.7720    0.0000 C   0  0
   17.5250   -7.1840    0.0000 C   0  0
   17.5250   -8.0090    0.0000 O   0  0
   22.5260    1.4780    0.0000 C   0  0
   21.8120    1.8910    0.0000 C   0  0
   21.0970    1.4780    0.0000 C   0  0
   20.3830    1.8910    0.0000 C   0  0
   19.6680    1.4780    0.0000 C   0  0
   18.9540    1.8910    0.0000 C   0  0
   18.2400    1.4780    0.0000 C   0  0
   18.2400    0.6530    0.0000 C   0  0
   18.9540    0.2410    0.0000 C   0  0
   18.9540   -0.5840    0.0000 C   0  0
   18.2400   -0.9970    0.0000 C   0  0
   18.2400   -1.8220    0.0000 C   0  0
   17.5250   -2.2340    0.0000 C   0  0
   16.8110   -1.8220    0.0000 C   0  0
   16.0960   -2.2340    0.0000 C   0  0
   16.0960   -3.0590    0.0000 C   0  0
   16.8110   -3.4720    0.0000 C   0  0
   17.5250   -3.0590    0.0000 C   0  0
   18.2400   -3.4720    0.0000 C   0  0
   18.2400   -4.2970    0.0000 C   0  0
   18.9540   -4.7090    0.0000 C   0  0
   18.9540   -5.5340    0.0000 C   0  0
   18.2400   -5.9470    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08680

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15355

> <Molecular_Formula>
C52H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.593456

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   21.6060  -11.0780    0.0000 C   0  0
   20.8910  -10.6660    0.0000 C   0  0  1  0  0  0
   20.8910   -9.8410    0.0000 C   0  0
   22.3200  -10.6660    0.0000 O   0  0
   21.6060   -9.4280    0.0000 O   0  0
   20.1770  -11.0780    0.0000 O   0  0
   23.0350  -11.0780    0.0000 P   0  0
   23.4470  -10.3640    0.0000 O   0  0
   22.6220  -11.7930    0.0000 O   0  5
   23.7490  -11.4910    0.0000 O   0  0
   24.4640  -11.0780    0.0000 C   0  0
   25.1780  -11.4910    0.0000 C   0  0
   25.8930  -11.0780    0.0000 N   0  3
   26.3050  -11.7930    0.0000 C   0  0
   26.6070  -10.6660    0.0000 C   0  0
   25.4800  -10.3640    0.0000 C   0  0
   19.4620   -0.7660    0.0000 C   0  0
   20.1770   -1.1780    0.0000 C   0  0
   20.8910   -0.7660    0.0000 C   0  0
   21.6060   -1.1780    0.0000 C   0  0
   22.3200   -0.7660    0.0000 C   0  0
   23.0350   -1.1780    0.0000 C   0  0
   23.0350   -2.0030    0.0000 C   0  0
   22.3200   -2.4160    0.0000 C   0  0
   21.6060   -2.0030    0.0000 C   0  0
   20.8910   -2.4160    0.0000 C   0  0
   20.8910   -3.2410    0.0000 C   0  0
   20.1770   -3.6530    0.0000 C   0  0
   20.1770   -4.4780    0.0000 C   0  0
   20.8910   -4.8910    0.0000 C   0  0
   21.6060   -4.4780    0.0000 C   0  0
   22.3200   -4.8910    0.0000 C   0  0
   22.3200   -5.7160    0.0000 C   0  0
   23.0350   -6.1280    0.0000 C   0  0
   23.0350   -6.9530    0.0000 C   0  0
   22.3200   -7.3660    0.0000 C   0  0
   22.3200   -8.1910    0.0000 C   0  0
   21.6060   -8.6030    0.0000 C   0  0
   20.8910   -8.1910    0.0000 O   0  0
    9.4600  -14.7910    0.0000 C   0  0
   10.1740  -14.3780    0.0000 C   0  0
   10.1740  -13.5530    0.0000 C   0  0
   10.8890  -13.1410    0.0000 C   0  0
   11.6030  -13.5530    0.0000 C   0  0
   11.6030  -14.3780    0.0000 C   0  0
   12.3180  -14.7910    0.0000 C   0  0
   13.0320  -14.3780    0.0000 C   0  0
   13.7470  -14.7910    0.0000 C   0  0
   14.4610  -14.3780    0.0000 C   0  0
   14.4610  -13.5530    0.0000 C   0  0
   13.7470  -13.1410    0.0000 C   0  0
   13.7470  -12.3160    0.0000 C   0  0
   14.4610  -11.9030    0.0000 C   0  0
   14.4610  -11.0780    0.0000 C   0  0
   15.1760  -10.6660    0.0000 C   0  0
   15.8900  -11.0780    0.0000 C   0  0
   16.6040  -10.6660    0.0000 C   0  0
   17.3190  -11.0780    0.0000 C   0  0
   18.0330  -10.6660    0.0000 C   0  0
   18.7480  -11.0780    0.0000 C   0  0
   19.4620  -10.6660    0.0000 C   0  0
   19.4620   -9.8410    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08681

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15356

> <Molecular_Formula>
C52H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.593456

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   20.6370   -8.1160    0.0000 C   0  0
   19.9220   -7.7030    0.0000 C   0  0  1  0  0  0
   19.2080   -8.1160    0.0000 C   0  0
   21.3510   -7.7030    0.0000 O   0  0
   18.4930   -7.7030    0.0000 O   0  0
   19.9220   -6.8780    0.0000 O   0  0
   22.0660   -8.1160    0.0000 P   0  0
   22.4780   -7.4010    0.0000 O   0  0
   21.6530   -8.8300    0.0000 O   0  5
   22.7800   -8.5280    0.0000 O   0  0
   23.4940   -8.1160    0.0000 C   0  0
   24.2090   -8.5280    0.0000 C   0  0
   24.9230   -8.1160    0.0000 N   0  3
   25.3360   -8.8300    0.0000 C   0  0
   25.6380   -7.7030    0.0000 C   0  0
   24.5110   -7.4010    0.0000 C   0  0
   20.6370  -13.8900    0.0000 C   0  0
   20.6370  -13.0660    0.0000 C   0  0
   19.9220  -12.6530    0.0000 C   0  0
   19.9220  -11.8280    0.0000 C   0  0
   19.2080  -11.4160    0.0000 C   0  0
   19.2080  -10.5900    0.0000 C   0  0
   18.4930  -10.1780    0.0000 C   0  0
   17.7790  -10.5900    0.0000 C   0  0
   17.7790  -11.4160    0.0000 C   0  0
   17.0640  -11.8280    0.0000 C   0  0
   16.3500  -11.4160    0.0000 C   0  0
   15.6350  -11.8280    0.0000 C   0  0
   14.9210  -11.4160    0.0000 C   0  0
   14.9210  -10.5900    0.0000 C   0  0
   14.2060  -10.1780    0.0000 C   0  0
   14.2060   -9.3530    0.0000 C   0  0
   14.9210   -8.9400    0.0000 C   0  0
   14.9210   -8.1160    0.0000 C   0  0
   15.6350   -7.7030    0.0000 C   0  0
   16.3500   -8.1160    0.0000 C   0  0
   17.0640   -7.7030    0.0000 C   0  0
   17.7790   -8.1160    0.0000 C   0  0
   17.7790   -8.9400    0.0000 O   0  0
   22.0660   -0.6900    0.0000 C   0  0
   21.3510   -0.2780    0.0000 C   0  0
   20.6370   -0.6900    0.0000 C   0  0
   19.9220   -0.2780    0.0000 C   0  0
   19.9220    0.5470    0.0000 C   0  0
   19.2080    0.9600    0.0000 C   0  0
   18.4930    0.5470    0.0000 C   0  0
   18.4930   -0.2780    0.0000 C   0  0
   19.2080   -0.6900    0.0000 C   0  0
   19.2080   -1.5160    0.0000 C   0  0
   18.4930   -1.9280    0.0000 C   0  0
   18.4930   -2.7530    0.0000 C   0  0
   17.7790   -3.1660    0.0000 C   0  0
   17.0640   -2.7530    0.0000 C   0  0
   16.3500   -3.1660    0.0000 C   0  0
   16.3500   -3.9900    0.0000 C   0  0
   17.0640   -4.4030    0.0000 C   0  0
   17.7790   -3.9900    0.0000 C   0  0
   18.4930   -4.4030    0.0000 C   0  0
   18.4930   -5.2280    0.0000 C   0  0
   19.2080   -5.6400    0.0000 C   0  0
   19.2080   -6.4660    0.0000 C   0  0
   18.4930   -6.8780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08682

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15357

> <Molecular_Formula>
C52H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.577806

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   22.2170    0.6520    0.0000 C   0  0
   21.5030    0.2390    0.0000 C   0  0  1  0  0  0
   21.5030   -0.5860    0.0000 C   0  0
   22.9320    0.2390    0.0000 O   0  0
   20.7880   -0.9980    0.0000 O   0  0
   20.7880    0.6520    0.0000 O   0  0
   23.6460    0.6520    0.0000 P   0  0
   24.0590   -0.0630    0.0000 O   0  0
   23.2340    1.3660    0.0000 O   0  5
   24.3610    1.0640    0.0000 O   0  0
   25.0750    0.6520    0.0000 C   0  0
   25.7900    1.0640    0.0000 C   0  0
   26.5040    0.6520    0.0000 N   0  3
   26.9160    1.3660    0.0000 C   0  0
   27.2180    0.2390    0.0000 C   0  0
   26.0920   -0.0630    0.0000 C   0  0
   17.2160   -9.6610    0.0000 C   0  0
   17.9300   -9.2480    0.0000 C   0  0
   17.9300   -8.4230    0.0000 C   0  0
   18.6450   -8.0110    0.0000 C   0  0
   18.6450   -7.1860    0.0000 C   0  0
   19.3590   -6.7730    0.0000 C   0  0
   20.0740   -7.1860    0.0000 C   0  0
   20.0740   -8.0110    0.0000 C   0  0
   20.7880   -8.4230    0.0000 C   0  0
   21.5030   -8.0110    0.0000 C   0  0
   21.5030   -7.1860    0.0000 C   0  0
   22.2170   -6.7730    0.0000 C   0  0
   22.2170   -5.9480    0.0000 C   0  0
   21.5030   -5.5360    0.0000 C   0  0
   20.7880   -5.9480    0.0000 C   0  0
   20.0740   -5.5360    0.0000 C   0  0
   20.0740   -4.7110    0.0000 C   0  0
   19.3590   -4.2980    0.0000 C   0  0
   19.3590   -3.4730    0.0000 C   0  0
   20.0740   -3.0610    0.0000 C   0  0
   20.0740   -2.2360    0.0000 C   0  0
   20.7880   -1.8230    0.0000 C   0  0
   21.5030   -2.2360    0.0000 O   0  0
    3.6410    0.6520    0.0000 C   0  0
    4.3550    0.2390    0.0000 C   0  0
    5.0700    0.6520    0.0000 C   0  0
    5.7840    0.2390    0.0000 C   0  0
    6.4990    0.6520    0.0000 C   0  0
    7.2130    0.2390    0.0000 C   0  0
    7.9280    0.6520    0.0000 C   0  0
    8.6420    0.2390    0.0000 C   0  0
    9.3570    0.6520    0.0000 C   0  0
   10.0710    0.2390    0.0000 C   0  0
   10.7860    0.6520    0.0000 C   0  0
   11.5000    0.2390    0.0000 C   0  0
   12.2150    0.6520    0.0000 C   0  0
   12.9290    0.2390    0.0000 C   0  0
   13.6440    0.6520    0.0000 C   0  0
   14.3580    0.2390    0.0000 C   0  0
   15.0720    0.6520    0.0000 C   0  0
   15.7870    0.2390    0.0000 C   0  0
   16.5010    0.6520    0.0000 C   0  0
   17.2160    0.2390    0.0000 C   0  0
   17.9300    0.6520    0.0000 C   0  0
   18.6450    0.2390    0.0000 C   0  0
   19.3590    0.6520    0.0000 C   0  0
   20.0740    0.2390    0.0000 C   0  0
   20.0740   -0.5860    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/24:0)

> <Source_Id>
HMDB08683

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15358

> <Molecular_Formula>
C54H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.703006

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   21.0850  -13.7840    0.0000 C   0  0
   20.3710  -13.3710    0.0000 C   0  0  1  0  0  0
   20.3710  -12.5460    0.0000 C   0  0
   21.8000  -13.3710    0.0000 O   0  0
   21.0850  -12.1340    0.0000 O   0  0
   19.6560  -13.7840    0.0000 O   0  0
   22.5140  -13.7840    0.0000 P   0  0
   22.9270  -13.0690    0.0000 O   0  0
   22.1020  -14.4980    0.0000 O   0  5
   23.2290  -14.1960    0.0000 O   0  0
   23.9430  -13.7840    0.0000 C   0  0
   24.6580  -14.1960    0.0000 C   0  0
   25.3720  -13.7840    0.0000 N   0  3
   25.7850  -14.4980    0.0000 C   0  0
   26.0870  -13.3710    0.0000 C   0  0
   24.9600  -13.0690    0.0000 C   0  0
   18.9420   -3.4710    0.0000 C   0  0
   19.6560   -3.8840    0.0000 C   0  0
   20.3710   -3.4710    0.0000 C   0  0
   21.0850   -3.8840    0.0000 C   0  0
   21.8000   -3.4710    0.0000 C   0  0
   22.5140   -3.8840    0.0000 C   0  0
   22.5140   -4.7090    0.0000 C   0  0
   21.8000   -5.1210    0.0000 C   0  0
   21.8000   -5.9460    0.0000 C   0  0
   21.0850   -6.3590    0.0000 C   0  0
   20.3710   -5.9460    0.0000 C   0  0
   19.6560   -6.3590    0.0000 C   0  0
   19.6560   -7.1840    0.0000 C   0  0
   20.3710   -7.5960    0.0000 C   0  0
   21.0850   -7.1840    0.0000 C   0  0
   21.8000   -7.5960    0.0000 C   0  0
   21.8000   -8.4210    0.0000 C   0  0
   22.5140   -8.8340    0.0000 C   0  0
   22.5140   -9.6590    0.0000 C   0  0
   21.8000  -10.0710    0.0000 C   0  0
   21.8000  -10.8960    0.0000 C   0  0
   21.0850  -11.3090    0.0000 C   0  0
   20.3710  -10.8960    0.0000 O   0  0
    3.2240  -15.0210    0.0000 C   0  0
    3.9380  -14.6090    0.0000 C   0  0
    4.6520  -15.0210    0.0000 C   0  0
    5.3670  -14.6090    0.0000 C   0  0
    6.0810  -15.0210    0.0000 C   0  0
    6.7960  -14.6090    0.0000 C   0  0
    7.5100  -15.0210    0.0000 C   0  0
    8.2250  -14.6090    0.0000 C   0  0
    8.2250  -13.7840    0.0000 C   0  0
    8.9390  -13.3710    0.0000 C   0  0
    9.6540  -13.7840    0.0000 C   0  0
   10.3680  -13.3710    0.0000 C   0  0
   11.0830  -13.7840    0.0000 C   0  0
   11.7970  -13.3710    0.0000 C   0  0
   12.5120  -13.7840    0.0000 C   0  0
   13.2260  -13.3710    0.0000 C   0  0
   13.9410  -13.7840    0.0000 C   0  0
   14.6550  -13.3710    0.0000 C   0  0
   15.3700  -13.7840    0.0000 C   0  0
   16.0840  -13.3710    0.0000 C   0  0
   16.7980  -13.7840    0.0000 C   0  0
   17.5130  -13.3710    0.0000 C   0  0
   18.2270  -13.7840    0.0000 C   0  0
   18.9420  -13.3710    0.0000 C   0  0
   18.9420  -12.5460    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z))

> <Source_Id>
HMDB08684

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15359

> <Molecular_Formula>
C54H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.687356

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.4320   -5.1360    0.0000 C   0  0
   16.1460   -4.7240    0.0000 C   0  0
   16.1460   -3.8990    0.0000 C   0  0
   15.4320   -5.9610    0.0000 O   0  0
   16.8610   -3.4860    0.0000 O   0  0
   16.8610   -5.1360    0.0000 O   0  0
   14.7170   -6.3740    0.0000 P   0  0
   15.1300   -7.0880    0.0000 O   0  0
   14.3050   -5.6590    0.0000 O   0  5
   14.0030   -6.7860    0.0000 O   0  0
   14.0030   -7.6110    0.0000 C   0  0
   13.2880   -8.0240    0.0000 C   0  0
   13.2880   -8.8490    0.0000 N   0  3
   12.4630   -8.8490    0.0000 C   0  0
   13.2880   -9.6740    0.0000 C   0  0
   14.1130   -8.8490    0.0000 C   0  0
   10.4300   -2.2490    0.0000 C   0  0
   11.1450   -2.6610    0.0000 C   0  0
   11.8590   -2.2490    0.0000 C   0  0
   12.5740   -2.6610    0.0000 C   0  0
   13.2880   -2.2490    0.0000 C   0  0
   14.0030   -2.6610    0.0000 C   0  0
   14.7170   -2.2490    0.0000 C   0  0
   14.7170   -1.4240    0.0000 C   0  0
   14.0030   -1.0110    0.0000 C   0  0
   14.0030   -0.1860    0.0000 C   0  0
   14.7170    0.2260    0.0000 C   0  0
   14.7170    1.0510    0.0000 C   0  0
   15.4320    1.4640    0.0000 C   0  0
   16.1460    1.0510    0.0000 C   0  0
   16.8610    1.4640    0.0000 C   0  0
   17.5750    1.0510    0.0000 C   0  0
   17.5750    0.2260    0.0000 C   0  0
   18.2900   -0.1860    0.0000 C   0  0
   18.2900   -1.0110    0.0000 C   0  0
   17.5750   -1.4240    0.0000 C   0  0
   17.5750   -2.2490    0.0000 C   0  0
   16.8610   -2.6610    0.0000 C   0  0
   16.1460   -2.2490    0.0000 O   0  0
   16.8610   -5.9610    0.0000 C   0  0
   17.5750   -6.3740    0.0000 C   0  0
   18.2900   -5.9610    0.0000 C   0  0
   19.0040   -6.3740    0.0000 C   0  0
   19.7190   -5.9610    0.0000 C   0  0
   20.4330   -6.3740    0.0000 C   0  0
   21.1480   -5.9610    0.0000 C   0  0
   21.8620   -6.3740    0.0000 C   0  0
   22.5760   -5.9610    0.0000 C   0  0
   23.2910   -6.3740    0.0000 C   0  0
   24.0050   -5.9610    0.0000 C   0  0
   24.7200   -6.3740    0.0000 C   0  0
   25.4340   -5.9610    0.0000 C   0  0
   26.1490   -6.3740    0.0000 C   0  0
   26.8630   -5.9610    0.0000 C   0  0
   27.5780   -6.3740    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm16:0)

> <Source_Id>
HMDB08685

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15360

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.5530   -5.4910    0.0000 C   0  0
   17.2680   -5.0780    0.0000 C   0  0
   17.2680   -4.2530    0.0000 C   0  0
   16.5530   -6.3160    0.0000 O   0  0
   17.9820   -3.8410    0.0000 O   0  0
   17.9820   -5.4910    0.0000 O   0  0
   15.8380   -6.7280    0.0000 P   0  0
   16.2510   -7.4430    0.0000 O   0  0
   15.4260   -6.0140    0.0000 O   0  5
   15.1240   -7.1410    0.0000 O   0  0
   15.1240   -7.9660    0.0000 C   0  0
   14.4100   -8.3780    0.0000 C   0  0
   14.4100   -9.2030    0.0000 N   0  3
   13.5850   -9.2030    0.0000 C   0  0
   14.4100  -10.0280    0.0000 C   0  0
   15.2350   -9.2030    0.0000 C   0  0
   11.5520   -2.6030    0.0000 C   0  0
   12.2660   -3.0160    0.0000 C   0  0
   12.9810   -2.6030    0.0000 C   0  0
   13.6950   -3.0160    0.0000 C   0  0
   14.4100   -2.6030    0.0000 C   0  0
   15.1240   -3.0160    0.0000 C   0  0
   15.8380   -2.6030    0.0000 C   0  0
   15.8380   -1.7780    0.0000 C   0  0
   15.1240   -1.3660    0.0000 C   0  0
   15.1240   -0.5410    0.0000 C   0  0
   15.8380   -0.1280    0.0000 C   0  0
   15.8380    0.6970    0.0000 C   0  0
   16.5530    1.1090    0.0000 C   0  0
   17.2680    0.6970    0.0000 C   0  0
   17.9820    1.1090    0.0000 C   0  0
   18.6960    0.6970    0.0000 C   0  0
   18.6960   -0.1280    0.0000 C   0  0
   19.4110   -0.5410    0.0000 C   0  0
   19.4110   -1.3660    0.0000 C   0  0
   18.6960   -1.7780    0.0000 C   0  0
   18.6960   -2.6030    0.0000 C   0  0
   17.9820   -3.0160    0.0000 C   0  0
   17.2680   -2.6030    0.0000 O   0  0
   17.9820   -6.3160    0.0000 C   0  0
   18.6960   -6.7280    0.0000 C   0  0
   19.4110   -6.3160    0.0000 C   0  0
   20.1250   -6.7280    0.0000 C   0  0
   20.8400   -6.3160    0.0000 C   0  0
   21.5540   -6.7280    0.0000 C   0  0
   22.2690   -6.3160    0.0000 C   0  0
   22.9830   -6.7280    0.0000 C   0  0
   23.6980   -6.3160    0.0000 C   0  0
   24.4120   -6.7280    0.0000 C   0  0
   25.1270   -6.3160    0.0000 C   0  0
   25.8410   -6.7280    0.0000 C   0  0
   26.5560   -6.3160    0.0000 C   0  0
   27.2700   -6.7280    0.0000 C   0  0
   27.9840   -6.3160    0.0000 C   0  0
   28.6990   -6.7280    0.0000 C   0  0
   29.4140   -6.3160    0.0000 C   0  0
   30.1280   -6.7280    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0)

> <Source_Id>
HMDB08686

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15361

> <Molecular_Formula>
C48H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.614191

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.9460   -7.1900    0.0000 C   0  0
   19.2320   -6.7770    0.0000 C   0  0
   18.5180   -7.1900    0.0000 C   0  0
   20.6610   -6.7770    0.0000 O   0  0
   17.8030   -6.7770    0.0000 O   0  0
   19.2320   -5.9520    0.0000 O   0  0
   21.3750   -7.1900    0.0000 P   0  0
   21.7880   -6.4750    0.0000 O   0  0
   20.9630   -7.9040    0.0000 O   0  5
   22.0900   -7.6020    0.0000 O   0  0
   22.8040   -7.1900    0.0000 C   0  0
   23.5190   -7.6020    0.0000 C   0  0
   24.2330   -7.1900    0.0000 N   0  3
   24.6460   -7.9040    0.0000 C   0  0
   24.9480   -6.7770    0.0000 C   0  0
   23.8210   -6.4750    0.0000 C   0  0
   19.9460  -12.9650    0.0000 C   0  0
   19.9460  -12.1400    0.0000 C   0  0
   19.2320  -11.7270    0.0000 C   0  0
   19.2320  -10.9020    0.0000 C   0  0
   18.5180  -10.4900    0.0000 C   0  0
   18.5180   -9.6650    0.0000 C   0  0
   17.8030   -9.2520    0.0000 C   0  0
   17.0880   -9.6650    0.0000 C   0  0
   17.0880  -10.4900    0.0000 C   0  0
   16.3740  -10.9020    0.0000 C   0  0
   15.6600  -10.4900    0.0000 C   0  0
   14.9450  -10.9020    0.0000 C   0  0
   14.2310  -10.4900    0.0000 C   0  0
   14.2310   -9.6650    0.0000 C   0  0
   13.5160   -9.2520    0.0000 C   0  0
   13.5160   -8.4270    0.0000 C   0  0
   14.2310   -8.0150    0.0000 C   0  0
   14.2310   -7.1900    0.0000 C   0  0
   14.9450   -6.7770    0.0000 C   0  0
   15.6600   -7.1900    0.0000 C   0  0
   16.3740   -6.7770    0.0000 C   0  0
   17.0880   -7.1900    0.0000 C   0  0
   17.0880   -8.0150    0.0000 O   0  0
   18.5180   -5.5400    0.0000 C   0  0
   18.5180   -4.7150    0.0000 C   0  0
   19.2320   -4.3020    0.0000 C   0  0
   19.2320   -3.4770    0.0000 C   0  0
   19.9460   -3.0650    0.0000 C   0  0
   19.9460   -2.2400    0.0000 C   0  0
   20.6610   -1.8270    0.0000 C   0  0
   20.6610   -1.0020    0.0000 C   0  0
   21.3750   -0.5900    0.0000 C   0  0
   21.3750    0.2350    0.0000 C   0  0
   22.0900    0.6480    0.0000 C   0  0
   22.0900    1.4730    0.0000 C   0  0
   21.3750    1.8850    0.0000 C   0  0
   21.3750    2.7100    0.0000 C   0  0
   20.6610    3.1230    0.0000 C   0  0
   20.6610    3.9480    0.0000 C   0  0
   19.9460    4.3600    0.0000 C   0  0
   19.9460    5.1850    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Source_Id>
HMDB08687

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15362

> <Molecular_Formula>
C48H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.598541

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.5010   -8.1150    0.0000 C   0  0
   18.7870   -7.7030    0.0000 C   0  0
   18.0720   -8.1150    0.0000 C   0  0
   20.2160   -7.7030    0.0000 O   0  0
   17.3580   -7.7030    0.0000 O   0  0
   18.7870   -6.8780    0.0000 O   0  0
   20.9300   -8.1150    0.0000 P   0  0
   21.3430   -7.4010    0.0000 O   0  0
   20.5180   -8.8300    0.0000 O   0  5
   21.6450   -8.5280    0.0000 O   0  0
   22.3590   -8.1150    0.0000 C   0  0
   23.0740   -8.5280    0.0000 C   0  0
   23.7880   -8.1150    0.0000 N   0  3
   24.2010   -8.8300    0.0000 C   0  0
   24.5030   -7.7030    0.0000 C   0  0
   23.3760   -7.4010    0.0000 C   0  0
   19.5010  -13.8900    0.0000 C   0  0
   19.5010  -13.0650    0.0000 C   0  0
   18.7870  -12.6530    0.0000 C   0  0
   18.7870  -11.8280    0.0000 C   0  0
   18.0720  -11.4150    0.0000 C   0  0
   18.0720  -10.5900    0.0000 C   0  0
   17.3580  -10.1780    0.0000 C   0  0
   16.6440  -10.5900    0.0000 C   0  0
   16.6440  -11.4150    0.0000 C   0  0
   15.9290  -11.8280    0.0000 C   0  0
   15.2140  -11.4150    0.0000 C   0  0
   14.5000  -11.8280    0.0000 C   0  0
   13.7860  -11.4150    0.0000 C   0  0
   13.7860  -10.5900    0.0000 C   0  0
   13.0710  -10.1780    0.0000 C   0  0
   13.0710   -9.3530    0.0000 C   0  0
   13.7860   -8.9400    0.0000 C   0  0
   13.7860   -8.1150    0.0000 C   0  0
   14.5000   -7.7030    0.0000 C   0  0
   15.2140   -8.1150    0.0000 C   0  0
   15.9290   -7.7030    0.0000 C   0  0
   16.6440   -8.1150    0.0000 C   0  0
   16.6440   -8.9400    0.0000 O   0  0
   18.0720   -6.4650    0.0000 C   0  0
   18.0720   -5.6400    0.0000 C   0  0
   18.7870   -5.2280    0.0000 C   0  0
   18.7870   -4.4030    0.0000 C   0  0
   19.5010   -3.9900    0.0000 C   0  0
   19.5010   -3.1650    0.0000 C   0  0
   20.2160   -2.7530    0.0000 C   0  0
   20.2160   -1.9280    0.0000 C   0  0
   20.9300   -1.5150    0.0000 C   0  0
   20.9300   -0.6900    0.0000 C   0  0
   20.2160   -0.2780    0.0000 C   0  0
   20.2160    0.5470    0.0000 C   0  0
   19.5010    0.9600    0.0000 C   0  0
   19.5010    1.7850    0.0000 C   0  0
   18.7870    2.1970    0.0000 C   0  0
   18.7870    3.0220    0.0000 C   0  0
   18.0720    3.4350    0.0000 C   0  0
   18.0720    4.2600    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Source_Id>
HMDB08688

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15363

> <Molecular_Formula>
C48H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.598541

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.9550  -10.7250    0.0000 C   0  0
   28.9550  -11.5500    0.0000 C   0  0  1  0  0  0
   28.2410  -11.9620    0.0000 C   0  0
   29.6700  -10.3120    0.0000 O   0  0
   27.5260  -11.5500    0.0000 O   0  0
   29.6700  -11.9620    0.0000 O   0  0
   29.6700   -9.4870    0.0000 P   0  0
   28.8450   -9.4870    0.0000 O   0  0
   30.4950   -9.4870    0.0000 O   0  5
   29.6700   -8.6620    0.0000 O   0  0
   30.3840   -8.2500    0.0000 C   0  0
   30.3840   -7.4250    0.0000 C   0  0
   31.0990   -7.0120    0.0000 N   0  3
   31.5110   -7.7270    0.0000 C   0  0
   30.6860   -6.2980    0.0000 C   0  0
   31.8130   -6.6000    0.0000 C   0  0
   21.0960  -15.2620    0.0000 C   0  0
   21.8110  -15.6750    0.0000 C   0  0
   22.5250  -15.2620    0.0000 C   0  0
   23.2400  -15.6750    0.0000 C   0  0
   23.2400  -16.5000    0.0000 C   0  0
   23.9540  -16.9120    0.0000 C   0  0
   24.6680  -16.5000    0.0000 C   0  0
   24.6680  -15.6750    0.0000 C   0  0
   25.3830  -15.2620    0.0000 C   0  0
   25.3830  -14.4370    0.0000 C   0  0
   24.6680  -14.0250    0.0000 C   0  0
   23.9540  -14.4370    0.0000 C   0  0
   23.2400  -14.0250    0.0000 C   0  0
   23.2400  -13.2000    0.0000 C   0  0
   22.5250  -12.7870    0.0000 C   0  0
   22.5250  -11.9620    0.0000 C   0  0
   23.2400  -11.5500    0.0000 C   0  0
   23.9540  -11.9620    0.0000 C   0  0
   24.6680  -11.5500    0.0000 C   0  0
   25.3830  -11.9620    0.0000 C   0  0
   26.0970  -11.5500    0.0000 C   0  0
   26.8120  -11.9620    0.0000 C   0  0
   26.8120  -12.7870    0.0000 O   0  0
   39.6720  -11.9620    0.0000 C   0  0
   38.9580  -11.5500    0.0000 C   0  0
   38.2430  -11.9620    0.0000 C   0  0
   37.5290  -11.5500    0.0000 C   0  0
   36.8140  -11.9620    0.0000 C   0  0
   36.1000  -11.5500    0.0000 C   0  0
   35.3860  -11.9620    0.0000 C   0  0
   34.6710  -11.5500    0.0000 C   0  0
   33.9570  -11.9620    0.0000 C   0  0
   33.2420  -11.5500    0.0000 C   0  0
   32.5280  -11.9620    0.0000 C   0  0
   31.8130  -11.5500    0.0000 C   0  0
   31.0990  -11.9620    0.0000 C   0  0
   30.3840  -11.5500    0.0000 C   0  0
   30.3840  -10.7250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)

> <Source_Id>
HMDB08689

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15364

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   28.0260   -8.9230    0.0000 C   0  0
   28.0260   -8.0980    0.0000 C   0  0  1  0  0  0
   27.3120   -7.6850    0.0000 C   0  0
   27.3120   -9.3350    0.0000 O   0  0
   26.5970   -8.0980    0.0000 O   0  0
   28.7410   -7.6850    0.0000 O   0  0
   27.3120  -10.1600    0.0000 P   0  0
   28.1370  -10.1600    0.0000 O   0  0
   26.4870  -10.1600    0.0000 O   0  5
   27.3120  -10.9850    0.0000 O   0  0
   26.5970  -11.3980    0.0000 C   0  0
   26.5970  -12.2230    0.0000 C   0  0
   25.8830  -12.6350    0.0000 N   0  3
   25.4700  -11.9210    0.0000 C   0  0
   26.2950  -13.3500    0.0000 C   0  0
   25.1680  -13.0480    0.0000 C   0  0
   23.0250   -9.3350    0.0000 C   0  0
   23.7390   -8.9230    0.0000 C   0  0
   24.4540   -9.3350    0.0000 C   0  0
   24.4540  -10.1600    0.0000 C   0  0
   23.7390  -10.5730    0.0000 C   0  0
   23.7390  -11.3980    0.0000 C   0  0
   23.0250  -11.8100    0.0000 C   0  0
   22.3100  -11.3980    0.0000 C   0  0
   21.5960  -11.8100    0.0000 C   0  0
   20.8810  -11.3980    0.0000 C   0  0
   20.8810  -10.5730    0.0000 C   0  0
   20.1670  -10.1600    0.0000 C   0  0
   20.1670   -9.3350    0.0000 C   0  0
   20.8810   -8.9230    0.0000 C   0  0
   20.8810   -8.0980    0.0000 C   0  0
   21.5960   -7.6850    0.0000 C   0  0
   22.3100   -8.0980    0.0000 C   0  0
   23.0250   -7.6850    0.0000 C   0  0
   23.7390   -8.0980    0.0000 C   0  0
   24.4540   -7.6850    0.0000 C   0  0
   25.1680   -8.0980    0.0000 C   0  0
   25.8830   -7.6850    0.0000 C   0  0
   25.8830   -6.8600    0.0000 O   0  0
   34.4560   -5.2100    0.0000 C   0  0
   35.1710   -5.6230    0.0000 C   0  0
   35.1710   -6.4480    0.0000 C   0  0
   35.8850   -6.8600    0.0000 C   0  0
   35.8850   -7.6850    0.0000 C   0  0
   35.1710   -8.0980    0.0000 C   0  0
   34.4560   -7.6850    0.0000 C   0  0
   33.7420   -8.0980    0.0000 C   0  0
   33.0280   -7.6850    0.0000 C   0  0
   32.3130   -8.0980    0.0000 C   0  0
   31.5980   -7.6850    0.0000 C   0  0
   30.8840   -8.0980    0.0000 C   0  0
   30.1700   -7.6850    0.0000 C   0  0
   29.4550   -8.0980    0.0000 C   0  0
   29.4550   -8.9230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Source_Id>
HMDB08690

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15365

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.5800   -8.5880    0.0000 C   0  0
   29.5800   -7.7630    0.0000 C   0  0  1  0  0  0
   28.8660   -7.3500    0.0000 C   0  0
   28.8660   -9.0000    0.0000 O   0  0
   28.1510   -7.7630    0.0000 O   0  0
   30.2940   -7.3500    0.0000 O   0  0
   28.8660   -9.8250    0.0000 P   0  0
   29.6910   -9.8250    0.0000 O   0  0
   28.0410   -9.8250    0.0000 O   0  5
   28.8660  -10.6500    0.0000 O   0  0
   28.1510  -11.0630    0.0000 C   0  0
   28.1510  -11.8880    0.0000 C   0  0
   27.4370  -12.3000    0.0000 N   0  3
   27.0240  -11.5860    0.0000 C   0  0
   27.8490  -13.0150    0.0000 C   0  0
   26.7220  -12.7130    0.0000 C   0  0
   24.5790   -9.0000    0.0000 C   0  0
   25.2930   -8.5880    0.0000 C   0  0
   26.0080   -9.0000    0.0000 C   0  0
   26.0080   -9.8250    0.0000 C   0  0
   25.2930  -10.2380    0.0000 C   0  0
   25.2930  -11.0630    0.0000 C   0  0
   24.5790  -11.4750    0.0000 C   0  0
   23.8640  -11.0630    0.0000 C   0  0
   23.1500  -11.4750    0.0000 C   0  0
   22.4350  -11.0630    0.0000 C   0  0
   22.4350  -10.2380    0.0000 C   0  0
   21.7210   -9.8250    0.0000 C   0  0
   21.7210   -9.0000    0.0000 C   0  0
   22.4350   -8.5880    0.0000 C   0  0
   22.4350   -7.7630    0.0000 C   0  0
   23.1500   -7.3500    0.0000 C   0  0
   23.8640   -7.7630    0.0000 C   0  0
   24.5790   -7.3500    0.0000 C   0  0
   25.2930   -7.7630    0.0000 C   0  0
   26.0080   -7.3500    0.0000 C   0  0
   26.7220   -7.7630    0.0000 C   0  0
   27.4370   -7.3500    0.0000 C   0  0
   27.4370   -6.5250    0.0000 O   0  0
   41.0120   -7.7630    0.0000 C   0  0
   40.2970   -7.3500    0.0000 C   0  0
   39.5830   -7.7630    0.0000 C   0  0
   38.8680   -7.3500    0.0000 C   0  0
   38.1540   -7.7630    0.0000 C   0  0
   37.4390   -7.3500    0.0000 C   0  0
   36.7250   -7.7630    0.0000 C   0  0
   36.0100   -7.3500    0.0000 C   0  0
   35.2960   -7.7630    0.0000 C   0  0
   34.5810   -7.3500    0.0000 C   0  0
   33.8670   -7.7630    0.0000 C   0  0
   33.1520   -7.3500    0.0000 C   0  0
   32.4380   -7.7630    0.0000 C   0  0
   31.7240   -7.3500    0.0000 C   0  0
   31.0090   -7.7630    0.0000 C   0  0
   31.0090   -8.5880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/15:0)

> <Source_Id>
HMDB08691

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15366

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   29.4260  -10.7460    0.0000 C   0  0
   29.4260  -11.5700    0.0000 C   0  0  1  0  0  0
   28.7120  -11.9830    0.0000 C   0  0
   30.1410  -10.3330    0.0000 O   0  0
   27.9980  -11.5700    0.0000 O   0  0
   30.1410  -11.9830    0.0000 O   0  0
   30.1410   -9.5080    0.0000 P   0  0
   29.3160   -9.5080    0.0000 O   0  0
   30.9660   -9.5080    0.0000 O   0  5
   30.1410   -8.6830    0.0000 O   0  0
   30.8560   -8.2700    0.0000 C   0  0
   30.8560   -7.4460    0.0000 C   0  0
   31.5700   -7.0330    0.0000 N   0  3
   31.9820   -7.7480    0.0000 C   0  0
   31.1570   -6.3180    0.0000 C   0  0
   32.2840   -6.6200    0.0000 C   0  0
   21.5670  -15.2830    0.0000 C   0  0
   22.2820  -15.6960    0.0000 C   0  0
   22.9960  -15.2830    0.0000 C   0  0
   23.7110  -15.6960    0.0000 C   0  0
   23.7110  -16.5200    0.0000 C   0  0
   24.4250  -16.9330    0.0000 C   0  0
   25.1400  -16.5200    0.0000 C   0  0
   25.1400  -15.6960    0.0000 C   0  0
   25.8540  -15.2830    0.0000 C   0  0
   25.8540  -14.4580    0.0000 C   0  0
   25.1400  -14.0460    0.0000 C   0  0
   24.4250  -14.4580    0.0000 C   0  0
   23.7110  -14.0460    0.0000 C   0  0
   23.7110  -13.2200    0.0000 C   0  0
   22.9960  -12.8080    0.0000 C   0  0
   22.9960  -11.9830    0.0000 C   0  0
   23.7110  -11.5700    0.0000 C   0  0
   24.4250  -11.9830    0.0000 C   0  0
   25.1400  -11.5700    0.0000 C   0  0
   25.8540  -11.9830    0.0000 C   0  0
   26.5690  -11.5700    0.0000 C   0  0
   27.2830  -11.9830    0.0000 C   0  0
   27.2830  -12.8080    0.0000 O   0  0
   41.5720  -11.9830    0.0000 C   0  0
   40.8580  -11.5700    0.0000 C   0  0
   40.1440  -11.9830    0.0000 C   0  0
   39.4290  -11.5700    0.0000 C   0  0
   38.7150  -11.9830    0.0000 C   0  0
   38.0000  -11.5700    0.0000 C   0  0
   37.2860  -11.9830    0.0000 C   0  0
   36.5710  -11.5700    0.0000 C   0  0
   35.8570  -11.9830    0.0000 C   0  0
   35.1420  -11.5700    0.0000 C   0  0
   34.4280  -11.9830    0.0000 C   0  0
   33.7130  -11.5700    0.0000 C   0  0
   32.9990  -11.9830    0.0000 C   0  0
   32.2840  -11.5700    0.0000 C   0  0
   31.5700  -11.9830    0.0000 C   0  0
   30.8560  -11.5700    0.0000 C   0  0
   30.8560  -10.7460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB08692

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15367

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   24.1910   -9.0240    0.0000 C   0  0
   24.1910   -8.1990    0.0000 C   0  0  1  0  0  0
   23.4770   -7.7860    0.0000 C   0  0
   23.4770   -9.4360    0.0000 O   0  0
   22.7620   -8.1990    0.0000 O   0  0
   24.9060   -7.7860    0.0000 O   0  0
   23.4770  -10.2610    0.0000 P   0  0
   24.3020  -10.2610    0.0000 O   0  0
   22.6520  -10.2610    0.0000 O   0  5
   23.4770  -11.0860    0.0000 O   0  0
   22.7620  -11.4990    0.0000 C   0  0
   22.7620  -12.3240    0.0000 C   0  0
   22.0480  -12.7360    0.0000 N   0  3
   21.6350  -12.0220    0.0000 C   0  0
   22.4600  -13.4510    0.0000 C   0  0
   21.3330  -13.1490    0.0000 C   0  0
   19.1900   -9.4360    0.0000 C   0  0
   19.9040   -9.0240    0.0000 C   0  0
   20.6190   -9.4360    0.0000 C   0  0
   20.6190  -10.2610    0.0000 C   0  0
   19.9040  -10.6740    0.0000 C   0  0
   19.9040  -11.4990    0.0000 C   0  0
   19.1900  -11.9110    0.0000 C   0  0
   18.4750  -11.4990    0.0000 C   0  0
   17.7610  -11.9110    0.0000 C   0  0
   17.0460  -11.4990    0.0000 C   0  0
   17.0460  -10.6740    0.0000 C   0  0
   16.3320  -10.2610    0.0000 C   0  0
   16.3320   -9.4360    0.0000 C   0  0
   17.0460   -9.0240    0.0000 C   0  0
   17.0460   -8.1990    0.0000 C   0  0
   17.7610   -7.7860    0.0000 C   0  0
   18.4750   -8.1990    0.0000 C   0  0
   19.1900   -7.7860    0.0000 C   0  0
   19.9040   -8.1990    0.0000 C   0  0
   20.6190   -7.7860    0.0000 C   0  0
   21.3330   -8.1990    0.0000 C   0  0
   22.0480   -7.7860    0.0000 C   0  0
   22.0480   -6.9610    0.0000 O   0  0
   29.9070   -4.0740    0.0000 C   0  0
   30.6210   -4.4860    0.0000 C   0  0
   30.6210   -5.3110    0.0000 C   0  0
   31.3360   -5.7240    0.0000 C   0  0
   31.3360   -6.5490    0.0000 C   0  0
   32.0500   -6.9610    0.0000 C   0  0
   32.0500   -7.7860    0.0000 C   0  0
   31.3360   -8.1990    0.0000 C   0  0
   30.6210   -7.7860    0.0000 C   0  0
   29.9070   -8.1990    0.0000 C   0  0
   29.1920   -7.7860    0.0000 C   0  0
   28.4780   -8.1990    0.0000 C   0  0
   27.7630   -7.7860    0.0000 C   0  0
   27.0490   -8.1990    0.0000 C   0  0
   26.3340   -7.7860    0.0000 C   0  0
   25.6200   -8.1990    0.0000 C   0  0
   25.6200   -9.0240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Source_Id>
HMDB08693

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15368

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   31.0930  -10.7150    0.0000 C   0  0
   31.0930  -11.5400    0.0000 C   0  0  1  0  0  0
   30.3780  -11.9530    0.0000 C   0  0
   31.8070  -10.3030    0.0000 O   0  0
   29.6640  -11.5400    0.0000 O   0  0
   31.8070  -11.9530    0.0000 O   0  0
   31.8070   -9.4780    0.0000 P   0  0
   30.9820   -9.4780    0.0000 O   0  0
   32.6320   -9.4780    0.0000 O   0  5
   31.8070   -8.6530    0.0000 O   0  0
   32.5220   -8.2400    0.0000 C   0  0
   32.5220   -7.4150    0.0000 C   0  0
   33.2360   -7.0030    0.0000 N   0  3
   33.6490   -7.7170    0.0000 C   0  0
   32.8240   -6.2880    0.0000 C   0  0
   33.9510   -6.5900    0.0000 C   0  0
   23.2340  -15.2530    0.0000 C   0  0
   23.9480  -15.6650    0.0000 C   0  0
   24.6630  -15.2530    0.0000 C   0  0
   25.3770  -15.6650    0.0000 C   0  0
   25.3770  -16.4900    0.0000 C   0  0
   26.0920  -16.9030    0.0000 C   0  0
   26.8060  -16.4900    0.0000 C   0  0
   26.8060  -15.6650    0.0000 C   0  0
   27.5200  -15.2530    0.0000 C   0  0
   27.5200  -14.4280    0.0000 C   0  0
   26.8060  -14.0150    0.0000 C   0  0
   26.0920  -14.4280    0.0000 C   0  0
   25.3770  -14.0150    0.0000 C   0  0
   25.3770  -13.1900    0.0000 C   0  0
   24.6630  -12.7780    0.0000 C   0  0
   24.6630  -11.9530    0.0000 C   0  0
   25.3770  -11.5400    0.0000 C   0  0
   26.0920  -11.9530    0.0000 C   0  0
   26.8060  -11.5400    0.0000 C   0  0
   27.5200  -11.9530    0.0000 C   0  0
   28.2350  -11.5400    0.0000 C   0  0
   28.9490  -11.9530    0.0000 C   0  0
   28.9490  -12.7780    0.0000 O   0  0
   44.6680  -11.9530    0.0000 C   0  0
   43.9530  -11.5400    0.0000 C   0  0
   43.2390  -11.9530    0.0000 C   0  0
   42.5240  -11.5400    0.0000 C   0  0
   41.8100  -11.9530    0.0000 C   0  0
   41.0950  -11.5400    0.0000 C   0  0
   40.3810  -11.9530    0.0000 C   0  0
   39.6660  -11.5400    0.0000 C   0  0
   38.9520  -11.9530    0.0000 C   0  0
   38.2380  -11.5400    0.0000 C   0  0
   37.5230  -11.9530    0.0000 C   0  0
   36.8090  -11.5400    0.0000 C   0  0
   36.0940  -11.9530    0.0000 C   0  0
   35.3800  -11.5400    0.0000 C   0  0
   34.6650  -11.9530    0.0000 C   0  0
   33.9510  -11.5400    0.0000 C   0  0
   33.2360  -11.9530    0.0000 C   0  0
   32.5220  -11.5400    0.0000 C   0  0
   32.5220  -10.7150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB08694

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15369

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   25.4500   -8.8730    0.0000 C   0  0
   25.4500   -8.0480    0.0000 C   0  0  1  0  0  0
   24.7360   -7.6350    0.0000 C   0  0
   24.7360   -9.2850    0.0000 O   0  0
   24.0210   -8.0480    0.0000 O   0  0
   26.1640   -7.6350    0.0000 O   0  0
   24.7360  -10.1100    0.0000 P   0  0
   25.5600  -10.1100    0.0000 O   0  0
   23.9100  -10.1100    0.0000 O   0  5
   24.7360  -10.9350    0.0000 O   0  0
   24.0210  -11.3480    0.0000 C   0  0
   24.0210  -12.1730    0.0000 C   0  0
   23.3070  -12.5850    0.0000 N   0  3
   22.8940  -11.8710    0.0000 C   0  0
   23.7190  -13.3000    0.0000 C   0  0
   22.5920  -12.9980    0.0000 C   0  0
   20.4490   -9.2850    0.0000 C   0  0
   21.1630   -8.8730    0.0000 C   0  0
   21.8780   -9.2850    0.0000 C   0  0
   21.8780  -10.1100    0.0000 C   0  0
   21.1630  -10.5230    0.0000 C   0  0
   21.1630  -11.3480    0.0000 C   0  0
   20.4490  -11.7600    0.0000 C   0  0
   19.7340  -11.3480    0.0000 C   0  0
   19.0200  -11.7600    0.0000 C   0  0
   18.3050  -11.3480    0.0000 C   0  0
   18.3050  -10.5230    0.0000 C   0  0
   17.5910  -10.1100    0.0000 C   0  0
   17.5910   -9.2850    0.0000 C   0  0
   18.3050   -8.8730    0.0000 C   0  0
   18.3050   -8.0480    0.0000 C   0  0
   19.0200   -7.6350    0.0000 C   0  0
   19.7340   -8.0480    0.0000 C   0  0
   20.4490   -7.6350    0.0000 C   0  0
   21.1630   -8.0480    0.0000 C   0  0
   21.8780   -7.6350    0.0000 C   0  0
   22.5920   -8.0480    0.0000 C   0  0
   23.3070   -7.6350    0.0000 C   0  0
   23.3070   -6.8100    0.0000 O   0  0
   32.5950   -3.9230    0.0000 C   0  0
   33.3090   -4.3350    0.0000 C   0  0
   33.3090   -5.1600    0.0000 C   0  0
   34.0240   -5.5730    0.0000 C   0  0
   34.0240   -6.3980    0.0000 C   0  0
   34.7380   -6.8100    0.0000 C   0  0
   34.7380   -7.6350    0.0000 C   0  0
   34.0240   -8.0480    0.0000 C   0  0
   33.3090   -7.6350    0.0000 C   0  0
   32.5950   -8.0480    0.0000 C   0  0
   31.8800   -7.6350    0.0000 C   0  0
   31.1660   -8.0480    0.0000 C   0  0
   30.4510   -7.6350    0.0000 C   0  0
   29.7370   -8.0480    0.0000 C   0  0
   29.0220   -7.6350    0.0000 C   0  0
   28.3080   -8.0480    0.0000 C   0  0
   27.5930   -7.6350    0.0000 C   0  0
   26.8790   -8.0480    0.0000 C   0  0
   26.8790   -8.8730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Source_Id>
HMDB08695

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15370

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.9080   -7.8820    0.0000 C   0  0
   27.9080   -7.0570    0.0000 C   0  0  1  0  0  0
   27.1930   -6.6440    0.0000 C   0  0
   27.1930   -8.2940    0.0000 O   0  0
   26.4790   -7.0570    0.0000 O   0  0
   28.6220   -6.6440    0.0000 O   0  0
   27.1930   -9.1190    0.0000 P   0  0
   28.0180   -9.1190    0.0000 O   0  0
   26.3680   -9.1190    0.0000 O   0  5
   27.1930   -9.9440    0.0000 O   0  0
   26.4790  -10.3570    0.0000 C   0  0
   26.4790  -11.1820    0.0000 C   0  0
   25.7640  -11.5940    0.0000 N   0  3
   25.3520  -10.8800    0.0000 C   0  0
   26.1770  -12.3090    0.0000 C   0  0
   25.0500  -12.0070    0.0000 C   0  0
   22.9060   -8.2940    0.0000 C   0  0
   23.6210   -7.8820    0.0000 C   0  0
   24.3350   -8.2940    0.0000 C   0  0
   24.3350   -9.1190    0.0000 C   0  0
   23.6210   -9.5320    0.0000 C   0  0
   23.6210  -10.3570    0.0000 C   0  0
   22.9060  -10.7690    0.0000 C   0  0
   22.1920  -10.3570    0.0000 C   0  0
   21.4770  -10.7690    0.0000 C   0  0
   20.7630  -10.3570    0.0000 C   0  0
   20.7630   -9.5320    0.0000 C   0  0
   20.0480   -9.1190    0.0000 C   0  0
   20.0480   -8.2940    0.0000 C   0  0
   20.7630   -7.8820    0.0000 C   0  0
   20.7630   -7.0570    0.0000 C   0  0
   21.4770   -6.6440    0.0000 C   0  0
   22.1920   -7.0570    0.0000 C   0  0
   22.9060   -6.6440    0.0000 C   0  0
   23.6210   -7.0570    0.0000 C   0  0
   24.3350   -6.6440    0.0000 C   0  0
   25.0500   -7.0570    0.0000 C   0  0
   25.7640   -6.6440    0.0000 C   0  0
   25.7640   -5.8190    0.0000 O   0  0
   32.9090   -1.6940    0.0000 C   0  0
   33.6230   -2.1070    0.0000 C   0  0
   33.6230   -2.9320    0.0000 C   0  0
   34.3380   -3.3440    0.0000 C   0  0
   34.3380   -4.1690    0.0000 C   0  0
   35.0520   -4.5820    0.0000 C   0  0
   35.0520   -5.4070    0.0000 C   0  0
   35.7670   -5.8190    0.0000 C   0  0
   35.7670   -6.6440    0.0000 C   0  0
   35.0520   -7.0570    0.0000 C   0  0
   34.3380   -6.6440    0.0000 C   0  0
   33.6230   -7.0570    0.0000 C   0  0
   32.9090   -6.6440    0.0000 C   0  0
   32.1940   -7.0570    0.0000 C   0  0
   31.4800   -6.6440    0.0000 C   0  0
   30.7650   -7.0570    0.0000 C   0  0
   30.0510   -6.6440    0.0000 C   0  0
   29.3360   -7.0570    0.0000 C   0  0
   29.3360   -7.8820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Source_Id>
HMDB08696

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15371

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.9540   -8.2150    0.0000 C   0  0
   27.9540   -7.3900    0.0000 C   0  0  1  0  0  0
   27.2400   -6.9780    0.0000 C   0  0
   27.2400   -8.6280    0.0000 O   0  0
   26.5250   -7.3900    0.0000 O   0  0
   28.6690   -6.9780    0.0000 O   0  0
   27.2400   -9.4520    0.0000 P   0  0
   28.0650   -9.4520    0.0000 O   0  0
   26.4150   -9.4520    0.0000 O   0  5
   27.2400  -10.2780    0.0000 O   0  0
   26.5250  -10.6900    0.0000 C   0  0
   26.5250  -11.5150    0.0000 C   0  0
   25.8110  -11.9280    0.0000 N   0  3
   25.3980  -11.2130    0.0000 C   0  0
   26.2230  -12.6420    0.0000 C   0  0
   25.0960  -12.3400    0.0000 C   0  0
   22.9530   -8.6280    0.0000 C   0  0
   23.6670   -8.2150    0.0000 C   0  0
   24.3820   -8.6280    0.0000 C   0  0
   24.3820   -9.4520    0.0000 C   0  0
   23.6670   -9.8650    0.0000 C   0  0
   23.6670  -10.6900    0.0000 C   0  0
   22.9530  -11.1020    0.0000 C   0  0
   22.2380  -10.6900    0.0000 C   0  0
   21.5240  -11.1020    0.0000 C   0  0
   20.8090  -10.6900    0.0000 C   0  0
   20.8090   -9.8650    0.0000 C   0  0
   20.0950   -9.4520    0.0000 C   0  0
   20.0950   -8.6280    0.0000 C   0  0
   20.8090   -8.2150    0.0000 C   0  0
   20.8090   -7.3900    0.0000 C   0  0
   21.5240   -6.9780    0.0000 C   0  0
   22.2380   -7.3900    0.0000 C   0  0
   22.9530   -6.9780    0.0000 C   0  0
   23.6670   -7.3900    0.0000 C   0  0
   24.3820   -6.9780    0.0000 C   0  0
   25.0960   -7.3900    0.0000 C   0  0
   25.8110   -6.9780    0.0000 C   0  0
   25.8110   -6.1520    0.0000 O   0  0
   32.9550   -4.5020    0.0000 C   0  0
   33.6700   -4.9150    0.0000 C   0  0
   34.3840   -4.5020    0.0000 C   0  0
   35.0990   -4.9150    0.0000 C   0  0
   35.8130   -4.5020    0.0000 C   0  0
   36.5280   -4.9150    0.0000 C   0  0
   36.5280   -5.7400    0.0000 C   0  0
   35.8130   -6.1520    0.0000 C   0  0
   35.8130   -6.9780    0.0000 C   0  0
   35.0990   -7.3900    0.0000 C   0  0
   34.3840   -6.9780    0.0000 C   0  0
   33.6700   -7.3900    0.0000 C   0  0
   32.9550   -6.9780    0.0000 C   0  0
   32.2410   -7.3900    0.0000 C   0  0
   31.5260   -6.9780    0.0000 C   0  0
   30.8120   -7.3900    0.0000 C   0  0
   30.0980   -6.9780    0.0000 C   0  0
   29.3830   -7.3900    0.0000 C   0  0
   29.3830   -8.2150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08697

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15372

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   19.0710   -8.9170    0.0000 C   0  0
   18.3570   -9.3300    0.0000 C   0  0  1  0  0  0
   17.6420   -8.9170    0.0000 C   0  0
   19.7860   -9.3300    0.0000 O   0  0
   16.9280   -9.3300    0.0000 O   0  0
   18.3570  -10.1550    0.0000 O   0  0
   20.5000   -8.9170    0.0000 P   0  0
   20.9130   -9.6320    0.0000 O   0  0
   20.0880   -8.2030    0.0000 O   0  5
   21.2150   -8.5050    0.0000 O   0  0
   21.9290   -8.9170    0.0000 C   0  0
   22.6440   -8.5050    0.0000 C   0  0
   23.3580   -8.9170    0.0000 N   0  3
   23.7710   -8.2030    0.0000 C   0  0
   24.0730   -9.3300    0.0000 C   0  0
   22.9460   -9.6320    0.0000 C   0  0
   13.3560  -10.5670    0.0000 C   0  0
   14.0700  -10.1550    0.0000 C   0  0
   14.7840  -10.5670    0.0000 C   0  0
   14.7840  -11.3920    0.0000 C   0  0
   14.0700  -11.8050    0.0000 C   0  0
   14.0700  -12.6300    0.0000 C   0  0
   13.3560  -13.0420    0.0000 C   0  0
   12.6410  -12.6300    0.0000 C   0  0
   11.9270  -13.0420    0.0000 C   0  0
   11.2120  -12.6300    0.0000 C   0  0
   11.2120  -11.8050    0.0000 C   0  0
   10.4980  -11.3920    0.0000 C   0  0
   10.4980  -10.5670    0.0000 C   0  0
   11.2120  -10.1550    0.0000 C   0  0
   11.2120   -9.3300    0.0000 C   0  0
   11.9270   -8.9170    0.0000 C   0  0
   12.6410   -9.3300    0.0000 C   0  0
   13.3560   -8.9170    0.0000 C   0  0
   14.0700   -9.3300    0.0000 C   0  0
   14.7840   -8.9170    0.0000 C   0  0
   15.4990   -9.3300    0.0000 C   0  0
   16.2140   -8.9170    0.0000 C   0  0
   16.2140   -8.0920    0.0000 O   0  0
   20.5000  -11.3920    0.0000 C   0  0
   21.2150  -11.8050    0.0000 C   0  0
   21.9290  -11.3920    0.0000 C   0  0
   22.6440  -11.8050    0.0000 C   0  0
   23.3580  -11.3920    0.0000 C   0  0
   24.0730  -11.8050    0.0000 C   0  0
   24.0730  -12.6300    0.0000 C   0  0
   23.3580  -13.0420    0.0000 C   0  0
   23.3580  -13.8670    0.0000 C   0  0
   22.6440  -14.2800    0.0000 C   0  0
   21.9290  -13.8670    0.0000 C   0  0
   21.2150  -14.2800    0.0000 C   0  0
   20.5000  -13.8670    0.0000 C   0  0
   20.5000  -13.0420    0.0000 C   0  0
   19.7860  -12.6300    0.0000 C   0  0
   19.7860  -11.8050    0.0000 C   0  0
   19.0710  -11.3920    0.0000 C   0  0
   19.0710  -10.5670    0.0000 C   0  0
   19.7860  -10.1550    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08698
HMDB08703

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15373

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   27.8380   -7.9790    0.0000 C   0  0
   27.8380   -7.1540    0.0000 C   0  0  1  0  0  0
   27.1240   -6.7420    0.0000 C   0  0
   27.1240   -8.3920    0.0000 O   0  0
   26.4090   -7.1540    0.0000 O   0  0
   28.5530   -6.7420    0.0000 O   0  0
   27.1240   -9.2170    0.0000 P   0  0
   27.9490   -9.2170    0.0000 O   0  0
   26.2990   -9.2170    0.0000 O   0  5
   27.1240  -10.0420    0.0000 O   0  0
   26.4090  -10.4540    0.0000 C   0  0
   26.4090  -11.2790    0.0000 C   0  0
   25.6950  -11.6920    0.0000 N   0  3
   25.2820  -10.9770    0.0000 C   0  0
   26.1070  -12.4060    0.0000 C   0  0
   24.9800  -12.1040    0.0000 C   0  0
   22.8370   -8.3920    0.0000 C   0  0
   23.5510   -7.9790    0.0000 C   0  0
   24.2660   -8.3920    0.0000 C   0  0
   24.2660   -9.2170    0.0000 C   0  0
   23.5510   -9.6290    0.0000 C   0  0
   23.5510  -10.4540    0.0000 C   0  0
   22.8370  -10.8670    0.0000 C   0  0
   22.1220  -10.4540    0.0000 C   0  0
   21.4080  -10.8670    0.0000 C   0  0
   20.6940  -10.4540    0.0000 C   0  0
   20.6940   -9.6290    0.0000 C   0  0
   19.9790   -9.2170    0.0000 C   0  0
   19.9790   -8.3920    0.0000 C   0  0
   20.6940   -7.9790    0.0000 C   0  0
   20.6940   -7.1540    0.0000 C   0  0
   21.4080   -6.7420    0.0000 C   0  0
   22.1220   -7.1540    0.0000 C   0  0
   22.8370   -6.7420    0.0000 C   0  0
   23.5510   -7.1540    0.0000 C   0  0
   24.2660   -6.7420    0.0000 C   0  0
   24.9800   -7.1540    0.0000 C   0  0
   25.6950   -6.7420    0.0000 C   0  0
   25.6950   -5.9170    0.0000 O   0  0
   33.5540   -3.0290    0.0000 C   0  0
   34.2680   -3.4420    0.0000 C   0  0
   34.9830   -3.0290    0.0000 C   0  0
   35.6970   -3.4420    0.0000 C   0  0
   35.6970   -4.2670    0.0000 C   0  0
   36.4120   -4.6790    0.0000 C   0  0
   36.4120   -5.5040    0.0000 C   0  0
   35.6970   -5.9170    0.0000 C   0  0
   35.6970   -6.7420    0.0000 C   0  0
   34.9830   -7.1540    0.0000 C   0  0
   34.2680   -6.7420    0.0000 C   0  0
   33.5540   -7.1540    0.0000 C   0  0
   32.8400   -6.7420    0.0000 C   0  0
   32.1250   -7.1540    0.0000 C   0  0
   31.4110   -6.7420    0.0000 C   0  0
   30.6960   -7.1540    0.0000 C   0  0
   29.9820   -6.7420    0.0000 C   0  0
   29.2670   -7.1540    0.0000 C   0  0
   29.2670   -7.9790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08699

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15374

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.1310   -9.5010    0.0000 C   0  0
   20.4170   -9.9140    0.0000 C   0  0  1  0  0  0
   19.7020   -9.5010    0.0000 C   0  0
   21.8460   -9.9140    0.0000 O   0  0
   18.9880   -9.9140    0.0000 O   0  0
   20.4170  -10.7390    0.0000 O   0  0
   22.5600   -9.5010    0.0000 P   0  0
   22.9730  -10.2160    0.0000 O   0  0
   22.1480   -8.7870    0.0000 O   0  5
   23.2750   -9.0890    0.0000 O   0  0
   23.9890   -9.5010    0.0000 C   0  0
   24.7040   -9.0890    0.0000 C   0  0
   25.4180   -9.5010    0.0000 N   0  3
   25.8310   -8.7870    0.0000 C   0  0
   26.1320   -9.9140    0.0000 C   0  0
   25.0060  -10.2160    0.0000 C   0  0
   15.4160  -11.1510    0.0000 C   0  0
   16.1300  -10.7390    0.0000 C   0  0
   16.8440  -11.1510    0.0000 C   0  0
   16.8440  -11.9760    0.0000 C   0  0
   16.1300  -12.3890    0.0000 C   0  0
   16.1300  -13.2140    0.0000 C   0  0
   15.4160  -13.6260    0.0000 C   0  0
   14.7010  -13.2140    0.0000 C   0  0
   13.9860  -13.6260    0.0000 C   0  0
   13.2720  -13.2140    0.0000 C   0  0
   13.2720  -12.3890    0.0000 C   0  0
   12.5580  -11.9760    0.0000 C   0  0
   12.5580  -11.1510    0.0000 C   0  0
   13.2720  -10.7390    0.0000 C   0  0
   13.2720   -9.9140    0.0000 C   0  0
   13.9860   -9.5010    0.0000 C   0  0
   14.7010   -9.9140    0.0000 C   0  0
   15.4160   -9.5010    0.0000 C   0  0
   16.1300   -9.9140    0.0000 C   0  0
   16.8440   -9.5010    0.0000 C   0  0
   17.5590   -9.9140    0.0000 C   0  0
   18.2730   -9.5010    0.0000 C   0  0
   18.2730   -8.6760    0.0000 O   0  0
   23.2750  -10.7390    0.0000 C   0  0
   23.9890  -11.1510    0.0000 C   0  0
   24.7040  -10.7390    0.0000 C   0  0
   25.4180  -11.1510    0.0000 C   0  0
   25.4180  -11.9760    0.0000 C   0  0
   26.1320  -12.3890    0.0000 C   0  0
   26.1320  -13.2140    0.0000 C   0  0
   25.4180  -13.6260    0.0000 C   0  0
   25.4180  -14.4510    0.0000 C   0  0
   24.7040  -14.8640    0.0000 C   0  0
   23.9890  -14.4510    0.0000 C   0  0
   23.2750  -14.8640    0.0000 C   0  0
   22.5600  -14.4510    0.0000 C   0  0
   22.5600  -13.6260    0.0000 C   0  0
   21.8460  -13.2140    0.0000 C   0  0
   21.8460  -12.3890    0.0000 C   0  0
   21.1310  -11.9760    0.0000 C   0  0
   21.1310  -11.1510    0.0000 C   0  0
   21.8460  -10.7390    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08700

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15375

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.0220  -10.7820    0.0000 C   0  0
   29.0220  -11.6070    0.0000 C   0  0  1  0  0  0
   28.3080  -12.0200    0.0000 C   0  0
   29.7360  -10.3700    0.0000 O   0  0
   27.5930  -11.6070    0.0000 O   0  0
   29.7360  -12.0200    0.0000 O   0  0
   29.7360   -9.5450    0.0000 P   0  0
   28.9120   -9.5450    0.0000 O   0  0
   30.5620   -9.5450    0.0000 O   0  5
   29.7360   -8.7200    0.0000 O   0  0
   30.4510   -8.3070    0.0000 C   0  0
   30.4510   -7.4820    0.0000 C   0  0
   31.1650   -7.0700    0.0000 N   0  3
   31.5780   -7.7840    0.0000 C   0  0
   30.7530   -6.3550    0.0000 C   0  0
   31.8800   -6.6570    0.0000 C   0  0
   21.1630  -15.3200    0.0000 C   0  0
   21.8770  -15.7320    0.0000 C   0  0
   22.5920  -15.3200    0.0000 C   0  0
   23.3060  -15.7320    0.0000 C   0  0
   23.3060  -16.5570    0.0000 C   0  0
   24.0210  -16.9700    0.0000 C   0  0
   24.7350  -16.5570    0.0000 C   0  0
   24.7350  -15.7320    0.0000 C   0  0
   25.4500  -15.3200    0.0000 C   0  0
   25.4500  -14.4950    0.0000 C   0  0
   24.7350  -14.0820    0.0000 C   0  0
   24.0210  -14.4950    0.0000 C   0  0
   23.3060  -14.0820    0.0000 C   0  0
   23.3060  -13.2570    0.0000 C   0  0
   22.5920  -12.8450    0.0000 C   0  0
   22.5920  -12.0200    0.0000 C   0  0
   23.3060  -11.6070    0.0000 C   0  0
   24.0210  -12.0200    0.0000 C   0  0
   24.7350  -11.6070    0.0000 C   0  0
   25.4500  -12.0200    0.0000 C   0  0
   26.1640  -11.6070    0.0000 C   0  0
   26.8790  -12.0200    0.0000 C   0  0
   26.8790  -12.8450    0.0000 O   0  0
   44.0260  -12.0200    0.0000 C   0  0
   43.3120  -11.6070    0.0000 C   0  0
   42.5970  -12.0200    0.0000 C   0  0
   41.8820  -11.6070    0.0000 C   0  0
   41.1680  -12.0200    0.0000 C   0  0
   40.4540  -11.6070    0.0000 C   0  0
   39.7390  -12.0200    0.0000 C   0  0
   39.0250  -11.6070    0.0000 C   0  0
   38.3100  -12.0200    0.0000 C   0  0
   37.5960  -11.6070    0.0000 C   0  0
   36.8810  -12.0200    0.0000 C   0  0
   36.1670  -11.6070    0.0000 C   0  0
   35.4520  -12.0200    0.0000 C   0  0
   34.7380  -11.6070    0.0000 C   0  0
   34.0230  -12.0200    0.0000 C   0  0
   33.3090  -11.6070    0.0000 C   0  0
   32.5940  -12.0200    0.0000 C   0  0
   31.8800  -11.6070    0.0000 C   0  0
   31.1650  -12.0200    0.0000 C   0  0
   30.4510  -11.6070    0.0000 C   0  0
   30.4510  -10.7820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)

> <Source_Id>
HMDB08701

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15376

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   28.3670   -7.7630    0.0000 C   0  0
   28.3670   -6.9380    0.0000 C   0  0  1  0  0  0
   27.6530   -6.5250    0.0000 C   0  0
   27.6530   -8.1750    0.0000 O   0  0
   26.9380   -6.9380    0.0000 O   0  0
   29.0820   -6.5250    0.0000 O   0  0
   27.6530   -9.0000    0.0000 P   0  0
   28.4780   -9.0000    0.0000 O   0  0
   26.8280   -9.0000    0.0000 O   0  5
   27.6530   -9.8250    0.0000 O   0  0
   26.9380  -10.2380    0.0000 C   0  0
   26.9380  -11.0630    0.0000 C   0  0
   26.2240  -11.4750    0.0000 N   0  3
   25.8110  -10.7610    0.0000 C   0  0
   26.6360  -12.1900    0.0000 C   0  0
   25.5090  -11.8880    0.0000 C   0  0
   23.3660   -8.1750    0.0000 C   0  0
   24.0800   -7.7630    0.0000 C   0  0
   24.7950   -8.1750    0.0000 C   0  0
   24.7950   -9.0000    0.0000 C   0  0
   24.0800   -9.4130    0.0000 C   0  0
   24.0800  -10.2380    0.0000 C   0  0
   23.3660  -10.6500    0.0000 C   0  0
   22.6510  -10.2380    0.0000 C   0  0
   21.9370  -10.6500    0.0000 C   0  0
   21.2220  -10.2380    0.0000 C   0  0
   21.2220   -9.4130    0.0000 C   0  0
   20.5080   -9.0000    0.0000 C   0  0
   20.5080   -8.1750    0.0000 C   0  0
   21.2220   -7.7630    0.0000 C   0  0
   21.2220   -6.9380    0.0000 C   0  0
   21.9370   -6.5250    0.0000 C   0  0
   22.6510   -6.9380    0.0000 C   0  0
   23.3660   -6.5250    0.0000 C   0  0
   24.0800   -6.9380    0.0000 C   0  0
   24.7950   -6.5250    0.0000 C   0  0
   25.5090   -6.9380    0.0000 C   0  0
   26.2240   -6.5250    0.0000 C   0  0
   26.2240   -5.7000    0.0000 O   0  0
   34.7970   -1.5750    0.0000 C   0  0
   35.5120   -1.9880    0.0000 C   0  0
   35.5120   -2.8130    0.0000 C   0  0
   36.2260   -3.2250    0.0000 C   0  0
   36.2260   -4.0500    0.0000 C   0  0
   36.9410   -4.4630    0.0000 C   0  0
   36.9410   -5.2880    0.0000 C   0  0
   37.6550   -5.7000    0.0000 C   0  0
   37.6550   -6.5250    0.0000 C   0  0
   36.9410   -6.9380    0.0000 C   0  0
   36.2260   -6.5250    0.0000 C   0  0
   35.5120   -6.9380    0.0000 C   0  0
   34.7970   -6.5250    0.0000 C   0  0
   34.0830   -6.9380    0.0000 C   0  0
   33.3680   -6.5250    0.0000 C   0  0
   32.6540   -6.9380    0.0000 C   0  0
   31.9400   -6.5250    0.0000 C   0  0
   31.2250   -6.9380    0.0000 C   0  0
   30.5100   -6.5250    0.0000 C   0  0
   29.7960   -6.9380    0.0000 C   0  0
   29.7960   -7.7630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Source_Id>
HMDB08702

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15377

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.0130   -8.6200    0.0000 C   0  0
   19.2980   -9.0330    0.0000 C   0  0  1  0  0  0
   18.5840   -8.6200    0.0000 C   0  0
   20.7270   -9.0330    0.0000 O   0  0
   17.8690   -9.0330    0.0000 O   0  0
   19.2980   -9.8580    0.0000 O   0  0
   21.4420   -8.6200    0.0000 P   0  0
   21.8540   -9.3350    0.0000 O   0  0
   21.0290   -7.9060    0.0000 O   0  5
   22.1560   -8.2080    0.0000 O   0  0
   22.8710   -8.6200    0.0000 C   0  0
   23.5850   -8.2080    0.0000 C   0  0
   24.3000   -8.6200    0.0000 N   0  3
   24.7120   -7.9060    0.0000 C   0  0
   25.0140   -9.0330    0.0000 C   0  0
   23.8870   -9.3350    0.0000 C   0  0
   14.2970  -10.2700    0.0000 C   0  0
   15.0110   -9.8580    0.0000 C   0  0
   15.7260  -10.2700    0.0000 C   0  0
   15.7260  -11.0950    0.0000 C   0  0
   15.0110  -11.5080    0.0000 C   0  0
   15.0110  -12.3330    0.0000 C   0  0
   14.2970  -12.7450    0.0000 C   0  0
   13.5820  -12.3330    0.0000 C   0  0
   12.8680  -12.7450    0.0000 C   0  0
   12.1540  -12.3330    0.0000 C   0  0
   12.1540  -11.5080    0.0000 C   0  0
   11.4390  -11.0950    0.0000 C   0  0
   11.4390  -10.2700    0.0000 C   0  0
   12.1540   -9.8580    0.0000 C   0  0
   12.1540   -9.0330    0.0000 C   0  0
   12.8680   -8.6200    0.0000 C   0  0
   13.5820   -9.0330    0.0000 C   0  0
   14.2970   -8.6200    0.0000 C   0  0
   15.0110   -9.0330    0.0000 C   0  0
   15.7260   -8.6200    0.0000 C   0  0
   16.4400   -9.0330    0.0000 C   0  0
   17.1550   -8.6200    0.0000 C   0  0
   17.1550   -7.7950    0.0000 O   0  0
   25.7280  -13.5700    0.0000 C   0  0
   25.0140  -13.9830    0.0000 C   0  0
   24.3000  -13.5700    0.0000 C   0  0
   23.5850  -13.9830    0.0000 C   0  0
   22.8710  -13.5700    0.0000 C   0  0
   22.1560  -13.9830    0.0000 C   0  0
   21.4420  -13.5700    0.0000 C   0  0
   20.7270  -13.9830    0.0000 C   0  0
   20.7270  -14.8080    0.0000 C   0  0
   20.0130  -15.2200    0.0000 C   0  0
   19.2980  -14.8080    0.0000 C   0  0
   18.5840  -15.2200    0.0000 C   0  0
   17.8690  -14.8080    0.0000 C   0  0
   17.8690  -13.9830    0.0000 C   0  0
   17.1550  -13.5700    0.0000 C   0  0
   17.1550  -12.7450    0.0000 C   0  0
   17.8690  -12.3330    0.0000 C   0  0
   17.8690  -11.5080    0.0000 C   0  0
   18.5840  -11.0950    0.0000 C   0  0
   18.5840  -10.2700    0.0000 C   0  0
   17.8690   -9.8580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08704

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15378

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   26.9800   -7.5620    0.0000 C   0  0
   26.9800   -8.3870    0.0000 C   0  0  1  0  0  0
   26.2660   -8.8000    0.0000 C   0  0
   27.6950   -7.1500    0.0000 O   0  0
   25.5520   -8.3870    0.0000 O   0  0
   27.6950   -8.8000    0.0000 O   0  0
   27.6950   -6.3240    0.0000 P   0  0
   28.5200   -6.3240    0.0000 O   0  0
   26.8700   -6.3240    0.0000 O   0  5
   27.6950   -5.5000    0.0000 O   0  0
   28.4090   -5.0870    0.0000 C   0  0
   28.4090   -4.2620    0.0000 C   0  0
   29.1240   -3.8500    0.0000 N   0  3
   29.5360   -4.5640    0.0000 C   0  0
   28.7110   -3.1350    0.0000 C   0  0
   29.8380   -3.4370    0.0000 C   0  0
   19.1210   -2.2000    0.0000 C   0  0
   19.8360   -2.6120    0.0000 C   0  0
   20.5500   -2.2000    0.0000 C   0  0
   21.2650   -2.6120    0.0000 C   0  0
   21.2650   -3.4370    0.0000 C   0  0
   21.9790   -3.8500    0.0000 C   0  0
   21.9790   -4.6740    0.0000 C   0  0
   21.2650   -5.0870    0.0000 C   0  0
   21.2650   -5.9120    0.0000 C   0  0
   20.5500   -6.3240    0.0000 C   0  0
   19.8360   -5.9120    0.0000 C   0  0
   19.1210   -6.3240    0.0000 C   0  0
   19.1210   -7.1500    0.0000 C   0  0
   19.8360   -7.5620    0.0000 C   0  0
   19.8360   -8.3870    0.0000 C   0  0
   20.5500   -8.8000    0.0000 C   0  0
   21.2650   -8.3870    0.0000 C   0  0
   21.9790   -8.8000    0.0000 C   0  0
   22.6940   -8.3870    0.0000 C   0  0
   23.4080   -8.8000    0.0000 C   0  0
   24.1230   -8.3870    0.0000 C   0  0
   24.8370   -8.8000    0.0000 C   0  0
   24.8370   -9.6240    0.0000 O   0  0
   31.2670   -7.5620    0.0000 C   0  0
   31.9820   -7.1500    0.0000 C   0  0
   31.9820   -6.3240    0.0000 C   0  0
   32.6960   -5.9120    0.0000 C   0  0
   32.6960   -5.0870    0.0000 C   0  0
   33.4110   -4.6740    0.0000 C   0  0
   34.1250   -5.0870    0.0000 C   0  0
   34.1250   -5.9120    0.0000 C   0  0
   34.8400   -6.3240    0.0000 C   0  0
   34.8400   -7.1500    0.0000 C   0  0
   34.1250   -7.5620    0.0000 C   0  0
   34.1250   -8.3870    0.0000 C   0  0
   33.4110   -8.8000    0.0000 C   0  0
   32.6960   -8.3870    0.0000 C   0  0
   31.9820   -8.8000    0.0000 C   0  0
   31.2670   -8.3870    0.0000 C   0  0
   30.5530   -8.8000    0.0000 C   0  0
   29.8380   -8.3870    0.0000 C   0  0
   29.1240   -8.8000    0.0000 C   0  0
   28.4090   -8.3870    0.0000 C   0  0
   28.4090   -7.5620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08705

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15379

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.0530   -8.3720    0.0000 C   0  0
   19.3380   -8.7840    0.0000 C   0  0  1  0  0  0
   18.6240   -8.3720    0.0000 C   0  0
   20.7670   -8.7840    0.0000 O   0  0
   17.9100   -8.7840    0.0000 O   0  0
   19.3380   -9.6100    0.0000 O   0  0
   21.4820   -8.3720    0.0000 P   0  0
   21.8940   -9.0860    0.0000 O   0  0
   21.0690   -7.6580    0.0000 O   0  5
   22.1960   -7.9600    0.0000 O   0  0
   22.9110   -8.3720    0.0000 C   0  0
   23.6250   -7.9600    0.0000 C   0  0
   24.3400   -8.3720    0.0000 N   0  3
   24.7520   -7.6580    0.0000 C   0  0
   25.0540   -8.7840    0.0000 C   0  0
   23.9270   -9.0860    0.0000 C   0  0
   14.3370  -10.0220    0.0000 C   0  0
   15.0520   -9.6100    0.0000 C   0  0
   15.7660  -10.0220    0.0000 C   0  0
   15.7660  -10.8470    0.0000 C   0  0
   15.0520  -11.2600    0.0000 C   0  0
   15.0520  -12.0840    0.0000 C   0  0
   14.3370  -12.4970    0.0000 C   0  0
   13.6230  -12.0840    0.0000 C   0  0
   12.9080  -12.4970    0.0000 C   0  0
   12.1940  -12.0840    0.0000 C   0  0
   12.1940  -11.2600    0.0000 C   0  0
   11.4790  -10.8470    0.0000 C   0  0
   11.4790  -10.0220    0.0000 C   0  0
   12.1940   -9.6100    0.0000 C   0  0
   12.1940   -8.7840    0.0000 C   0  0
   12.9080   -8.3720    0.0000 C   0  0
   13.6230   -8.7840    0.0000 C   0  0
   14.3370   -8.3720    0.0000 C   0  0
   15.0520   -8.7840    0.0000 C   0  0
   15.7660   -8.3720    0.0000 C   0  0
   16.4810   -8.7840    0.0000 C   0  0
   17.1950   -8.3720    0.0000 C   0  0
   17.1950   -7.5470    0.0000 O   0  0
   18.6240  -13.3220    0.0000 C   0  0
   18.6240  -12.4970    0.0000 C   0  0
   19.3380  -12.0840    0.0000 C   0  0
   20.0530  -12.4970    0.0000 C   0  0
   20.7670  -12.0840    0.0000 C   0  0
   21.4820  -12.4970    0.0000 C   0  0
   21.4820  -13.3220    0.0000 C   0  0
   20.7670  -13.7340    0.0000 C   0  0
   20.7670  -14.5600    0.0000 C   0  0
   20.0530  -14.9720    0.0000 C   0  0
   19.3380  -14.5600    0.0000 C   0  0
   18.6240  -14.9720    0.0000 C   0  0
   17.9100  -14.5600    0.0000 C   0  0
   17.9100  -13.7340    0.0000 C   0  0
   17.1950  -13.3220    0.0000 C   0  0
   17.1950  -12.4970    0.0000 C   0  0
   17.9100  -12.0840    0.0000 C   0  0
   17.9100  -11.2600    0.0000 C   0  0
   18.6240  -10.8470    0.0000 C   0  0
   18.6240  -10.0220    0.0000 C   0  0
   17.9100   -9.6100    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08706

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15380

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   29.6830   -8.9940    0.0000 C   0  0
   29.6830   -9.8190    0.0000 C   0  0  1  0  0  0
   28.9680  -10.2310    0.0000 C   0  0
   30.3970   -8.5810    0.0000 O   0  0
   28.2540   -9.8190    0.0000 O   0  0
   30.3970  -10.2310    0.0000 O   0  0
   30.3970   -7.7560    0.0000 P   0  0
   31.2220   -7.7560    0.0000 O   0  0
   29.5720   -7.7560    0.0000 O   0  5
   30.3970   -6.9310    0.0000 O   0  0
   31.1120   -6.5190    0.0000 C   0  0
   31.1120   -5.6940    0.0000 C   0  0
   31.8260   -5.2810    0.0000 N   0  3
   32.2390   -5.9960    0.0000 C   0  0
   31.4140   -4.5670    0.0000 C   0  0
   32.5410   -4.8690    0.0000 C   0  0
   21.8240   -3.6310    0.0000 C   0  0
   22.5380   -4.0440    0.0000 C   0  0
   23.2530   -3.6310    0.0000 C   0  0
   23.9670   -4.0440    0.0000 C   0  0
   23.9670   -4.8690    0.0000 C   0  0
   24.6820   -5.2810    0.0000 C   0  0
   24.6820   -6.1060    0.0000 C   0  0
   23.9670   -6.5190    0.0000 C   0  0
   23.9670   -7.3440    0.0000 C   0  0
   23.2530   -7.7560    0.0000 C   0  0
   22.5380   -7.3440    0.0000 C   0  0
   21.8240   -7.7560    0.0000 C   0  0
   21.8240   -8.5810    0.0000 C   0  0
   22.5380   -8.9940    0.0000 C   0  0
   22.5380   -9.8190    0.0000 C   0  0
   23.2530  -10.2310    0.0000 C   0  0
   23.9670   -9.8190    0.0000 C   0  0
   24.6820  -10.2310    0.0000 C   0  0
   25.3960   -9.8190    0.0000 C   0  0
   26.1110  -10.2310    0.0000 C   0  0
   26.8250   -9.8190    0.0000 C   0  0
   27.5400  -10.2310    0.0000 C   0  0
   27.5400  -11.0560    0.0000 O   0  0
   33.2550   -7.7560    0.0000 C   0  0
   33.9700   -7.3440    0.0000 C   0  0
   33.9700   -6.5190    0.0000 C   0  0
   34.6840   -6.1060    0.0000 C   0  0
   35.3990   -6.5190    0.0000 C   0  0
   36.1130   -6.1060    0.0000 C   0  0
   36.8280   -6.5190    0.0000 C   0  0
   36.8280   -7.3440    0.0000 C   0  0
   37.5420   -7.7560    0.0000 C   0  0
   37.5420   -8.5810    0.0000 C   0  0
   36.8280   -8.9940    0.0000 C   0  0
   36.8280   -9.8190    0.0000 C   0  0
   36.1130  -10.2310    0.0000 C   0  0
   35.3990   -9.8190    0.0000 C   0  0
   34.6840  -10.2310    0.0000 C   0  0
   33.9700   -9.8190    0.0000 C   0  0
   33.2550  -10.2310    0.0000 C   0  0
   32.5410   -9.8190    0.0000 C   0  0
   31.8260  -10.2310    0.0000 C   0  0
   31.1120   -9.8190    0.0000 C   0  0
   31.1120   -8.9940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08707

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15381

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.5150   -8.6910    0.0000 C   0  0
   19.8000   -9.1030    0.0000 C   0  0  1  0  0  0
   19.0860   -8.6910    0.0000 C   0  0
   21.2290   -9.1030    0.0000 O   0  0
   18.3710   -9.1030    0.0000 O   0  0
   19.8000   -9.9280    0.0000 O   0  0
   21.9440   -8.6910    0.0000 P   0  0
   22.3560   -9.4050    0.0000 O   0  0
   21.5310   -7.9760    0.0000 O   0  5
   22.6580   -8.2780    0.0000 O   0  0
   23.3720   -8.6910    0.0000 C   0  0
   24.0870   -8.2780    0.0000 C   0  0
   24.8010   -8.6910    0.0000 N   0  3
   25.2140   -7.9760    0.0000 C   0  0
   25.5160   -9.1030    0.0000 C   0  0
   24.3890   -9.4050    0.0000 C   0  0
   14.7990  -10.3410    0.0000 C   0  0
   15.5130   -9.9280    0.0000 C   0  0
   16.2280  -10.3410    0.0000 C   0  0
   16.2280  -11.1660    0.0000 C   0  0
   15.5130  -11.5780    0.0000 C   0  0
   15.5130  -12.4030    0.0000 C   0  0
   14.7990  -12.8160    0.0000 C   0  0
   14.0840  -12.4030    0.0000 C   0  0
   13.3700  -12.8160    0.0000 C   0  0
   12.6550  -12.4030    0.0000 C   0  0
   12.6550  -11.5780    0.0000 C   0  0
   11.9410  -11.1660    0.0000 C   0  0
   11.9410  -10.3410    0.0000 C   0  0
   12.6550   -9.9280    0.0000 C   0  0
   12.6550   -9.1030    0.0000 C   0  0
   13.3700   -8.6910    0.0000 C   0  0
   14.0840   -9.1030    0.0000 C   0  0
   14.7990   -8.6910    0.0000 C   0  0
   15.5130   -9.1030    0.0000 C   0  0
   16.2280   -8.6910    0.0000 C   0  0
   16.9420   -9.1030    0.0000 C   0  0
   17.6570   -8.6910    0.0000 C   0  0
   17.6570   -7.8660    0.0000 O   0  0
   19.8000  -12.4030    0.0000 C   0  0
   19.8000  -11.5780    0.0000 C   0  0
   20.5150  -11.1660    0.0000 C   0  0
   21.2290  -11.5780    0.0000 C   0  0
   21.2290  -12.4030    0.0000 C   0  0
   21.9440  -12.8160    0.0000 C   0  0
   21.9440  -13.6410    0.0000 C   0  0
   21.2290  -14.0530    0.0000 C   0  0
   21.2290  -14.8780    0.0000 C   0  0
   20.5150  -15.2910    0.0000 C   0  0
   19.8000  -14.8780    0.0000 C   0  0
   19.0860  -15.2910    0.0000 C   0  0
   18.3710  -14.8780    0.0000 C   0  0
   18.3710  -14.0530    0.0000 C   0  0
   17.6570  -13.6410    0.0000 C   0  0
   17.6570  -12.8160    0.0000 C   0  0
   18.3710  -12.4030    0.0000 C   0  0
   18.3710  -11.5780    0.0000 C   0  0
   19.0860  -11.1660    0.0000 C   0  0
   19.0860  -10.3410    0.0000 C   0  0
   18.3710   -9.9280    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08708

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15382

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   30.1600  -12.0230    0.0000 C   0  0
   30.1600  -12.8480    0.0000 C   0  0  1  0  0  0
   29.4460  -13.2610    0.0000 C   0  0
   30.8750  -11.6110    0.0000 O   0  0
   28.7310  -12.8480    0.0000 O   0  0
   30.8750  -13.2610    0.0000 O   0  0
   30.8750  -10.7860    0.0000 P   0  0
   30.0500  -10.7860    0.0000 O   0  0
   31.7000  -10.7860    0.0000 O   0  5
   30.8750   -9.9610    0.0000 O   0  0
   31.5890   -9.5480    0.0000 C   0  0
   31.5890   -8.7230    0.0000 C   0  0
   32.3040   -8.3110    0.0000 N   0  3
   32.7160   -9.0250    0.0000 C   0  0
   31.8910   -7.5960    0.0000 C   0  0
   33.0180   -7.8980    0.0000 C   0  0
   22.3010  -16.5610    0.0000 C   0  0
   23.0160  -16.9730    0.0000 C   0  0
   23.7300  -16.5610    0.0000 C   0  0
   24.4440  -16.9730    0.0000 C   0  0
   24.4440  -17.7980    0.0000 C   0  0
   25.1590  -18.2110    0.0000 C   0  0
   25.8730  -17.7980    0.0000 C   0  0
   25.8730  -16.9730    0.0000 C   0  0
   26.5880  -16.5610    0.0000 C   0  0
   26.5880  -15.7360    0.0000 C   0  0
   25.8730  -15.3230    0.0000 C   0  0
   25.1590  -15.7360    0.0000 C   0  0
   24.4440  -15.3230    0.0000 C   0  0
   24.4440  -14.4980    0.0000 C   0  0
   23.7300  -14.0860    0.0000 C   0  0
   23.7300  -13.2610    0.0000 C   0  0
   24.4440  -12.8480    0.0000 C   0  0
   25.1590  -13.2610    0.0000 C   0  0
   25.8730  -12.8480    0.0000 C   0  0
   26.5880  -13.2610    0.0000 C   0  0
   27.3020  -12.8480    0.0000 C   0  0
   28.0170  -13.2610    0.0000 C   0  0
   28.0170  -14.0860    0.0000 O   0  0
   46.5930  -13.2610    0.0000 C   0  0
   45.8790  -12.8480    0.0000 C   0  0
   45.1640  -13.2610    0.0000 C   0  0
   44.4500  -12.8480    0.0000 C   0  0
   43.7350  -13.2610    0.0000 C   0  0
   43.0210  -12.8480    0.0000 C   0  0
   42.3060  -13.2610    0.0000 C   0  0
   41.5920  -12.8480    0.0000 C   0  0
   40.8770  -13.2610    0.0000 C   0  0
   40.1630  -12.8480    0.0000 C   0  0
   39.4480  -13.2610    0.0000 C   0  0
   38.7340  -12.8480    0.0000 C   0  0
   38.0190  -13.2610    0.0000 C   0  0
   37.3050  -12.8480    0.0000 C   0  0
   36.5900  -13.2610    0.0000 C   0  0
   35.8760  -12.8480    0.0000 C   0  0
   35.1620  -13.2610    0.0000 C   0  0
   34.4470  -12.8480    0.0000 C   0  0
   33.7330  -13.2610    0.0000 C   0  0
   33.0180  -12.8480    0.0000 C   0  0
   32.3040  -13.2610    0.0000 C   0  0
   31.5890  -12.8480    0.0000 C   0  0
   31.5890  -12.0230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:0)

> <Source_Id>
HMDB08709

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15383

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   28.2070   -6.9880    0.0000 C   0  0
   28.2070   -6.1630    0.0000 C   0  0  1  0  0  0
   27.4920   -5.7510    0.0000 C   0  0
   27.4920   -7.4010    0.0000 O   0  0
   26.7780   -6.1630    0.0000 O   0  0
   28.9210   -5.7510    0.0000 O   0  0
   27.4920   -8.2260    0.0000 P   0  0
   28.3170   -8.2260    0.0000 O   0  0
   26.6670   -8.2260    0.0000 O   0  5
   27.4920   -9.0510    0.0000 O   0  0
   26.7780   -9.4630    0.0000 C   0  0
   26.7780  -10.2880    0.0000 C   0  0
   26.0630  -10.7010    0.0000 N   0  3
   25.6510   -9.9860    0.0000 C   0  0
   26.4760  -11.4150    0.0000 C   0  0
   25.3490  -11.1130    0.0000 C   0  0
   23.2050   -7.4010    0.0000 C   0  0
   23.9200   -6.9880    0.0000 C   0  0
   24.6340   -7.4010    0.0000 C   0  0
   24.6340   -8.2260    0.0000 C   0  0
   23.9200   -8.6380    0.0000 C   0  0
   23.9200   -9.4630    0.0000 C   0  0
   23.2050   -9.8760    0.0000 C   0  0
   22.4910   -9.4630    0.0000 C   0  0
   21.7760   -9.8760    0.0000 C   0  0
   21.0620   -9.4630    0.0000 C   0  0
   21.0620   -8.6380    0.0000 C   0  0
   20.3480   -8.2260    0.0000 C   0  0
   20.3480   -7.4010    0.0000 C   0  0
   21.0620   -6.9880    0.0000 C   0  0
   21.0620   -6.1630    0.0000 C   0  0
   21.7760   -5.7510    0.0000 C   0  0
   22.4910   -6.1630    0.0000 C   0  0
   23.2050   -5.7510    0.0000 C   0  0
   23.9200   -6.1630    0.0000 C   0  0
   24.6340   -5.7510    0.0000 C   0  0
   25.3490   -6.1630    0.0000 C   0  0
   26.0630   -5.7510    0.0000 C   0  0
   26.0630   -4.9260    0.0000 O   0  0
   36.0660   -0.8010    0.0000 C   0  0
   36.7800   -1.2130    0.0000 C   0  0
   36.7800   -2.0380    0.0000 C   0  0
   37.4950   -2.4510    0.0000 C   0  0
   37.4950   -3.2760    0.0000 C   0  0
   38.2090   -3.6880    0.0000 C   0  0
   38.2090   -4.5130    0.0000 C   0  0
   38.9240   -4.9260    0.0000 C   0  0
   38.9240   -5.7510    0.0000 C   0  0
   38.2090   -6.1630    0.0000 C   0  0
   37.4950   -5.7510    0.0000 C   0  0
   36.7800   -6.1630    0.0000 C   0  0
   36.0660   -5.7510    0.0000 C   0  0
   35.3510   -6.1630    0.0000 C   0  0
   34.6370   -5.7510    0.0000 C   0  0
   33.9220   -6.1630    0.0000 C   0  0
   33.2080   -5.7510    0.0000 C   0  0
   32.4940   -6.1630    0.0000 C   0  0
   31.7790   -5.7510    0.0000 C   0  0
   31.0650   -6.1630    0.0000 C   0  0
   30.3500   -5.7510    0.0000 C   0  0
   29.6360   -6.1630    0.0000 C   0  0
   29.6360   -6.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Source_Id>
HMDB08710

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15384

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   28.8660   -7.8990    0.0000 C   0  0
   28.8660   -7.0740    0.0000 C   0  0  1  0  0  0
   28.1510   -6.6610    0.0000 C   0  0
   28.1510   -8.3110    0.0000 O   0  0
   27.4370   -7.0740    0.0000 O   0  0
   29.5800   -6.6610    0.0000 O   0  0
   28.1510   -9.1360    0.0000 P   0  0
   28.9760   -9.1360    0.0000 O   0  0
   27.3260   -9.1360    0.0000 O   0  5
   28.1510   -9.9610    0.0000 O   0  0
   27.4370  -10.3740    0.0000 C   0  0
   27.4370  -11.1990    0.0000 C   0  0
   26.7220  -11.6110    0.0000 N   0  3
   26.3100  -10.8970    0.0000 C   0  0
   27.1350  -12.3260    0.0000 C   0  0
   26.0080  -12.0240    0.0000 C   0  0
   23.8640   -8.3110    0.0000 C   0  0
   24.5790   -7.8990    0.0000 C   0  0
   25.2940   -8.3110    0.0000 C   0  0
   25.2940   -9.1360    0.0000 C   0  0
   24.5790   -9.5490    0.0000 C   0  0
   24.5790  -10.3740    0.0000 C   0  0
   23.8640  -10.7860    0.0000 C   0  0
   23.1500  -10.3740    0.0000 C   0  0
   22.4360  -10.7860    0.0000 C   0  0
   21.7210  -10.3740    0.0000 C   0  0
   21.7210   -9.5490    0.0000 C   0  0
   21.0070   -9.1360    0.0000 C   0  0
   21.0070   -8.3110    0.0000 C   0  0
   21.7210   -7.8990    0.0000 C   0  0
   21.7210   -7.0740    0.0000 C   0  0
   22.4360   -6.6610    0.0000 C   0  0
   23.1500   -7.0740    0.0000 C   0  0
   23.8640   -6.6610    0.0000 C   0  0
   24.5790   -7.0740    0.0000 C   0  0
   25.2940   -6.6610    0.0000 C   0  0
   26.0080   -7.0740    0.0000 C   0  0
   26.7220   -6.6610    0.0000 C   0  0
   26.7220   -5.8360    0.0000 O   0  0
   36.7250   -4.1860    0.0000 C   0  0
   37.4400   -4.5990    0.0000 C   0  0
   38.1540   -4.1860    0.0000 C   0  0
   38.8680   -4.5990    0.0000 C   0  0
   39.5830   -4.1860    0.0000 C   0  0
   40.2970   -4.5990    0.0000 C   0  0
   40.2970   -5.4240    0.0000 C   0  0
   39.5830   -5.8360    0.0000 C   0  0
   39.5830   -6.6610    0.0000 C   0  0
   38.8680   -7.0740    0.0000 C   0  0
   38.1540   -6.6610    0.0000 C   0  0
   37.4400   -7.0740    0.0000 C   0  0
   36.7250   -6.6610    0.0000 C   0  0
   36.0100   -7.0740    0.0000 C   0  0
   35.2960   -6.6610    0.0000 C   0  0
   34.5820   -7.0740    0.0000 C   0  0
   33.8670   -6.6610    0.0000 C   0  0
   33.1530   -7.0740    0.0000 C   0  0
   32.4380   -6.6610    0.0000 C   0  0
   31.7240   -7.0740    0.0000 C   0  0
   31.0090   -6.6610    0.0000 C   0  0
   30.2950   -7.0740    0.0000 C   0  0
   30.2950   -7.8990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08711

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15385

> <Molecular_Formula>
C52H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   27.7370   -8.2900    0.0000 C   0  0
   27.7370   -7.4650    0.0000 C   0  0  1  0  0  0
   27.0220   -7.0520    0.0000 C   0  0
   27.0220   -8.7020    0.0000 O   0  0
   26.3080   -7.4650    0.0000 O   0  0
   28.4510   -7.0520    0.0000 O   0  0
   27.0220   -9.5280    0.0000 P   0  0
   27.8470   -9.5280    0.0000 O   0  0
   26.1970   -9.5280    0.0000 O   0  5
   27.0220  -10.3520    0.0000 O   0  0
   26.3080  -10.7650    0.0000 C   0  0
   26.3080  -11.5900    0.0000 C   0  0
   25.5930  -12.0020    0.0000 N   0  3
   25.1810  -11.2880    0.0000 C   0  0
   26.0060  -12.7170    0.0000 C   0  0
   24.8790  -12.4150    0.0000 C   0  0
   22.7360   -8.7020    0.0000 C   0  0
   23.4500   -8.2900    0.0000 C   0  0
   24.1640   -8.7020    0.0000 C   0  0
   24.1640   -9.5280    0.0000 C   0  0
   23.4500   -9.9400    0.0000 C   0  0
   23.4500  -10.7650    0.0000 C   0  0
   22.7360  -11.1780    0.0000 C   0  0
   22.0210  -10.7650    0.0000 C   0  0
   21.3070  -11.1780    0.0000 C   0  0
   20.5920  -10.7650    0.0000 C   0  0
   20.5920   -9.9400    0.0000 C   0  0
   19.8780   -9.5280    0.0000 C   0  0
   19.8780   -8.7020    0.0000 C   0  0
   20.5920   -8.2900    0.0000 C   0  0
   20.5920   -7.4650    0.0000 C   0  0
   21.3070   -7.0520    0.0000 C   0  0
   22.0210   -7.4650    0.0000 C   0  0
   22.7360   -7.0520    0.0000 C   0  0
   23.4500   -7.4650    0.0000 C   0  0
   24.1640   -7.0520    0.0000 C   0  0
   24.8790   -7.4650    0.0000 C   0  0
   25.5930   -7.0520    0.0000 C   0  0
   25.5930   -6.2280    0.0000 O   0  0
   33.4530   -5.8150    0.0000 C   0  0
   32.7380   -6.2280    0.0000 C   0  0
   32.0240   -5.8150    0.0000 C   0  0
   32.0240   -4.9900    0.0000 C   0  0
   31.3090   -4.5780    0.0000 C   0  0
   31.3090   -3.7520    0.0000 C   0  0
   32.0240   -3.3400    0.0000 C   0  0
   32.7380   -3.7520    0.0000 C   0  0
   33.4530   -3.3400    0.0000 C   0  0
   34.1670   -3.7520    0.0000 C   0  0
   34.1670   -4.5780    0.0000 C   0  0
   34.8820   -4.9900    0.0000 C   0  0
   34.8820   -5.8150    0.0000 C   0  0
   34.1670   -6.2280    0.0000 C   0  0
   34.1670   -7.0520    0.0000 C   0  0
   33.4530   -7.4650    0.0000 C   0  0
   32.7380   -7.0520    0.0000 C   0  0
   32.0240   -7.4650    0.0000 C   0  0
   31.3090   -7.0520    0.0000 C   0  0
   30.5950   -7.4650    0.0000 C   0  0
   29.8800   -7.0520    0.0000 C   0  0
   29.1660   -7.4650    0.0000 C   0  0
   29.1660   -8.2900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08712

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15386

> <Molecular_Formula>
C52H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.2570   -7.9360    0.0000 C   0  0
   17.5430   -8.3490    0.0000 C   0  0  1  0  0  0
   16.8280   -7.9360    0.0000 C   0  0
   18.9720   -8.3490    0.0000 O   0  0
   16.1140   -8.3490    0.0000 O   0  0
   17.5430   -9.1740    0.0000 O   0  0
   19.6860   -7.9360    0.0000 P   0  0
   20.0990   -8.6500    0.0000 O   0  0
   19.2740   -7.2220    0.0000 O   0  5
   20.4000   -7.5240    0.0000 O   0  0
   21.1150   -7.9360    0.0000 C   0  0
   21.8300   -7.5240    0.0000 C   0  0
   22.5440   -7.9360    0.0000 N   0  3
   22.9560   -7.2220    0.0000 C   0  0
   23.2580   -8.3490    0.0000 C   0  0
   22.1320   -8.6500    0.0000 C   0  0
   12.5410   -9.5860    0.0000 C   0  0
   13.2560   -9.1740    0.0000 C   0  0
   13.9700   -9.5860    0.0000 C   0  0
   13.9700  -10.4110    0.0000 C   0  0
   13.2560  -10.8240    0.0000 C   0  0
   13.2560  -11.6490    0.0000 C   0  0
   12.5410  -12.0610    0.0000 C   0  0
   11.8270  -11.6490    0.0000 C   0  0
   11.1120  -12.0610    0.0000 C   0  0
   10.3980  -11.6490    0.0000 C   0  0
   10.3980  -10.8240    0.0000 C   0  0
    9.6840  -10.4110    0.0000 C   0  0
    9.6840   -9.5860    0.0000 C   0  0
   10.3980   -9.1740    0.0000 C   0  0
   10.3980   -8.3490    0.0000 C   0  0
   11.1120   -7.9360    0.0000 C   0  0
   11.8270   -8.3490    0.0000 C   0  0
   12.5410   -7.9360    0.0000 C   0  0
   13.2560   -8.3490    0.0000 C   0  0
   13.9700   -7.9360    0.0000 C   0  0
   14.6850   -8.3490    0.0000 C   0  0
   15.3990   -7.9360    0.0000 C   0  0
   15.3990   -7.1110    0.0000 O   0  0
   21.8300  -14.1240    0.0000 C   0  0
   21.1150  -14.5360    0.0000 C   0  0
   21.1150  -15.3610    0.0000 C   0  0
   20.4000  -15.7740    0.0000 C   0  0
   20.4000  -16.5990    0.0000 C   0  0
   19.6860  -17.0110    0.0000 C   0  0
   18.9720  -16.5990    0.0000 C   0  0
   18.9720  -15.7740    0.0000 C   0  0
   18.2570  -15.3610    0.0000 C   0  0
   18.2570  -14.5360    0.0000 C   0  0
   18.9720  -14.1240    0.0000 C   0  0
   18.9720  -13.2990    0.0000 C   0  0
   19.6860  -12.8860    0.0000 C   0  0
   20.4000  -13.2990    0.0000 C   0  0
   21.1150  -12.8860    0.0000 C   0  0
   21.1150  -12.0610    0.0000 C   0  0
   20.4000  -11.6490    0.0000 C   0  0
   19.6860  -12.0610    0.0000 C   0  0
   18.9720  -11.6490    0.0000 C   0  0
   18.9720  -10.8240    0.0000 C   0  0
   18.2570  -10.4110    0.0000 C   0  0
   18.2570   -9.5860    0.0000 C   0  0
   18.9720   -9.1740    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08713

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15387

> <Molecular_Formula>
C52H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.593456

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   26.0660   -7.7810    0.0000 C   0  0
   26.0660   -6.9560    0.0000 C   0  0  1  0  0  0
   25.3510   -6.5440    0.0000 C   0  0
   25.3510   -8.1940    0.0000 O   0  0
   24.6370   -6.9560    0.0000 O   0  0
   26.7800   -6.5440    0.0000 O   0  0
   25.3510   -9.0190    0.0000 P   0  0
   26.1760   -9.0190    0.0000 O   0  0
   24.5260   -9.0190    0.0000 O   0  5
   25.3510   -9.8440    0.0000 O   0  0
   24.6370  -10.2560    0.0000 C   0  0
   24.6370  -11.0810    0.0000 C   0  0
   23.9220  -11.4940    0.0000 N   0  3
   23.5100  -10.7790    0.0000 C   0  0
   24.3350  -12.2080    0.0000 C   0  0
   23.2080  -11.9060    0.0000 C   0  0
   21.0640   -8.1940    0.0000 C   0  0
   21.7790   -7.7810    0.0000 C   0  0
   22.4930   -8.1940    0.0000 C   0  0
   22.4930   -9.0190    0.0000 C   0  0
   21.7790   -9.4310    0.0000 C   0  0
   21.7790  -10.2560    0.0000 C   0  0
   21.0640  -10.6690    0.0000 C   0  0
   20.3500  -10.2560    0.0000 C   0  0
   19.6350  -10.6690    0.0000 C   0  0
   18.9210  -10.2560    0.0000 C   0  0
   18.9210   -9.4310    0.0000 C   0  0
   18.2060   -9.0190    0.0000 C   0  0
   18.2060   -8.1940    0.0000 C   0  0
   18.9210   -7.7810    0.0000 C   0  0
   18.9210   -6.9560    0.0000 C   0  0
   19.6350   -6.5440    0.0000 C   0  0
   20.3500   -6.9560    0.0000 C   0  0
   21.0640   -6.5440    0.0000 C   0  0
   21.7790   -6.9560    0.0000 C   0  0
   22.4930   -6.5440    0.0000 C   0  0
   23.2080   -6.9560    0.0000 C   0  0
   23.9220   -6.5440    0.0000 C   0  0
   23.9220   -5.7190    0.0000 O   0  0
   30.3520   -5.3060    0.0000 C   0  0
   29.6380   -5.7190    0.0000 C   0  0
   28.9240   -5.3060    0.0000 C   0  0
   28.9240   -4.4810    0.0000 C   0  0
   29.6380   -4.0690    0.0000 C   0  0
   29.6380   -3.2440    0.0000 C   0  0
   30.3520   -2.8310    0.0000 C   0  0
   31.0670   -3.2440    0.0000 C   0  0
   31.7810   -2.8310    0.0000 C   0  0
   32.4960   -3.2440    0.0000 C   0  0
   32.4960   -4.0690    0.0000 C   0  0
   33.2100   -4.4810    0.0000 C   0  0
   33.2100   -5.3060    0.0000 C   0  0
   32.4960   -5.7190    0.0000 C   0  0
   32.4960   -6.5440    0.0000 C   0  0
   31.7810   -6.9560    0.0000 C   0  0
   31.0670   -6.5440    0.0000 C   0  0
   30.3520   -6.9560    0.0000 C   0  0
   29.6380   -6.5440    0.0000 C   0  0
   28.9240   -6.9560    0.0000 C   0  0
   28.2090   -6.5440    0.0000 C   0  0
   27.4950   -6.9560    0.0000 C   0  0
   27.4950   -7.7810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08714

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15388

> <Molecular_Formula>
C52H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.593456

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.7560   -7.4890    0.0000 C   0  0
   18.0420   -7.9010    0.0000 C   0  0  1  0  0  0
   17.3270   -7.4890    0.0000 C   0  0
   19.4710   -7.9010    0.0000 O   0  0
   16.6130   -7.9010    0.0000 O   0  0
   18.0420   -8.7260    0.0000 O   0  0
   20.1850   -7.4890    0.0000 P   0  0
   20.5980   -8.2030    0.0000 O   0  0
   19.7730   -6.7740    0.0000 O   0  5
   20.9000   -7.0760    0.0000 O   0  0
   21.6140   -7.4890    0.0000 C   0  0
   22.3280   -7.0760    0.0000 C   0  0
   23.0430   -7.4890    0.0000 N   0  3
   23.4560   -6.7740    0.0000 C   0  0
   23.7580   -7.9010    0.0000 C   0  0
   22.6300   -8.2030    0.0000 C   0  0
   13.0400   -9.1390    0.0000 C   0  0
   13.7550   -8.7260    0.0000 C   0  0
   14.4690   -9.1390    0.0000 C   0  0
   14.4690   -9.9640    0.0000 C   0  0
   13.7550  -10.3760    0.0000 C   0  0
   13.7550  -11.2010    0.0000 C   0  0
   13.0400  -11.6140    0.0000 C   0  0
   12.3260  -11.2010    0.0000 C   0  0
   11.6120  -11.6140    0.0000 C   0  0
   10.8970  -11.2010    0.0000 C   0  0
   10.8970  -10.3760    0.0000 C   0  0
   10.1820   -9.9640    0.0000 C   0  0
   10.1820   -9.1390    0.0000 C   0  0
   10.8970   -8.7260    0.0000 C   0  0
   10.8970   -7.9010    0.0000 C   0  0
   11.6120   -7.4890    0.0000 C   0  0
   12.3260   -7.9010    0.0000 C   0  0
   13.0400   -7.4890    0.0000 C   0  0
   13.7550   -7.9010    0.0000 C   0  0
   14.4690   -7.4890    0.0000 C   0  0
   15.1840   -7.9010    0.0000 C   0  0
   15.8980   -7.4890    0.0000 C   0  0
   15.8980   -6.6640    0.0000 O   0  0
   23.0430  -14.9140    0.0000 C   0  0
   22.3280  -15.3260    0.0000 C   0  0
   22.3280  -16.1510    0.0000 C   0  0
   21.6140  -16.5640    0.0000 C   0  0
   20.9000  -16.1510    0.0000 C   0  0
   20.1850  -16.5640    0.0000 C   0  0
   19.4710  -16.1510    0.0000 C   0  0
   19.4710  -15.3260    0.0000 C   0  0
   18.7560  -14.9140    0.0000 C   0  0
   18.7560  -14.0890    0.0000 C   0  0
   19.4710  -13.6760    0.0000 C   0  0
   19.4710  -12.8510    0.0000 C   0  0
   20.1850  -12.4390    0.0000 C   0  0
   20.9000  -12.8510    0.0000 C   0  0
   21.6140  -12.4390    0.0000 C   0  0
   21.6140  -11.6140    0.0000 C   0  0
   20.9000  -11.2010    0.0000 C   0  0
   20.1850  -11.6140    0.0000 C   0  0
   19.4710  -11.2010    0.0000 C   0  0
   19.4710  -10.3760    0.0000 C   0  0
   18.7560   -9.9640    0.0000 C   0  0
   18.7560   -9.1390    0.0000 C   0  0
   19.4710   -8.7260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08715

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15389

> <Molecular_Formula>
C52H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.577806

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   28.8900   -7.6720    0.0000 C   0  0
   28.8900   -6.8480    0.0000 C   0  0  1  0  0  0
   28.1760   -6.4350    0.0000 C   0  0
   28.1760   -8.0850    0.0000 O   0  0
   27.4610   -6.8480    0.0000 O   0  0
   29.6050   -6.4350    0.0000 O   0  0
   28.1760   -8.9100    0.0000 P   0  0
   29.0010   -8.9100    0.0000 O   0  0
   27.3510   -8.9100    0.0000 O   0  5
   28.1760   -9.7350    0.0000 O   0  0
   27.4610  -10.1480    0.0000 C   0  0
   27.4610  -10.9720    0.0000 C   0  0
   26.7470  -11.3850    0.0000 N   0  3
   26.3340  -10.6700    0.0000 C   0  0
   27.1590  -12.1000    0.0000 C   0  0
   26.0320  -11.7980    0.0000 C   0  0
   23.8890   -8.0850    0.0000 C   0  0
   24.6030   -7.6720    0.0000 C   0  0
   25.3180   -8.0850    0.0000 C   0  0
   25.3180   -8.9100    0.0000 C   0  0
   24.6030   -9.3220    0.0000 C   0  0
   24.6030  -10.1480    0.0000 C   0  0
   23.8890  -10.5600    0.0000 C   0  0
   23.1740  -10.1480    0.0000 C   0  0
   22.4600  -10.5600    0.0000 C   0  0
   21.7460  -10.1480    0.0000 C   0  0
   21.7460   -9.3220    0.0000 C   0  0
   21.0310   -8.9100    0.0000 C   0  0
   21.0310   -8.0850    0.0000 C   0  0
   21.7460   -7.6720    0.0000 C   0  0
   21.7460   -6.8480    0.0000 C   0  0
   22.4600   -6.4350    0.0000 C   0  0
   23.1740   -6.8480    0.0000 C   0  0
   23.8890   -6.4350    0.0000 C   0  0
   24.6030   -6.8480    0.0000 C   0  0
   25.3180   -6.4350    0.0000 C   0  0
   26.0320   -6.8480    0.0000 C   0  0
   26.7470   -6.4350    0.0000 C   0  0
   26.7470   -5.6100    0.0000 O   0  0
   38.1780   -1.4850    0.0000 C   0  0
   38.8930   -1.8980    0.0000 C   0  0
   38.8930   -2.7220    0.0000 C   0  0
   39.6070   -3.1350    0.0000 C   0  0
   39.6070   -3.9600    0.0000 C   0  0
   40.3220   -4.3720    0.0000 C   0  0
   40.3220   -5.1980    0.0000 C   0  0
   41.0360   -5.6100    0.0000 C   0  0
   41.0360   -6.4350    0.0000 C   0  0
   40.3220   -6.8480    0.0000 C   0  0
   39.6070   -6.4350    0.0000 C   0  0
   38.8930   -6.8480    0.0000 C   0  0
   38.1780   -6.4350    0.0000 C   0  0
   37.4640   -6.8480    0.0000 C   0  0
   36.7490   -6.4350    0.0000 C   0  0
   36.0350   -6.8480    0.0000 C   0  0
   35.3200   -6.4350    0.0000 C   0  0
   34.6060   -6.8480    0.0000 C   0  0
   33.8920   -6.4350    0.0000 C   0  0
   33.1770   -6.8480    0.0000 C   0  0
   32.4630   -6.4350    0.0000 C   0  0
   31.7480   -6.8480    0.0000 C   0  0
   31.0340   -6.4350    0.0000 C   0  0
   30.3190   -6.8480    0.0000 C   0  0
   30.3190   -7.6720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Source_Id>
HMDB08717

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15390

> <Molecular_Formula>
C54H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.687356

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.6960   -7.3940    0.0000 C   0  0
   18.9820   -7.8070    0.0000 C   0  0
   18.2670   -7.3940    0.0000 C   0  0
   20.4110   -7.8070    0.0000 O   0  0
   17.5530   -7.8070    0.0000 O   0  0
   18.9820   -8.6320    0.0000 O   0  0
   21.1250   -7.3940    0.0000 P   0  0
   21.5380   -8.1090    0.0000 O   0  0
   20.7130   -6.6800    0.0000 O   0  5
   21.8400   -6.9820    0.0000 O   0  0
   22.5540   -7.3940    0.0000 C   0  0
   23.2690   -6.9820    0.0000 C   0  0
   23.9830   -7.3940    0.0000 N   0  3
   24.3960   -6.6800    0.0000 C   0  0
   24.6980   -7.8070    0.0000 C   0  0
   23.5710   -8.1090    0.0000 C   0  0
   13.9810   -9.0440    0.0000 C   0  0
   14.6950   -8.6320    0.0000 C   0  0
   15.4100   -9.0440    0.0000 C   0  0
   15.4100   -9.8690    0.0000 C   0  0
   14.6950  -10.2820    0.0000 C   0  0
   14.6950  -11.1070    0.0000 C   0  0
   13.9810  -11.5190    0.0000 C   0  0
   13.2660  -11.1070    0.0000 C   0  0
   12.5520  -11.5190    0.0000 C   0  0
   11.8370  -11.1070    0.0000 C   0  0
   11.8370  -10.2820    0.0000 C   0  0
   11.1230   -9.8690    0.0000 C   0  0
   11.1230   -9.0440    0.0000 C   0  0
   11.8370   -8.6320    0.0000 C   0  0
   11.8370   -7.8070    0.0000 C   0  0
   12.5520   -7.3940    0.0000 C   0  0
   13.2660   -7.8070    0.0000 C   0  0
   13.9810   -7.3940    0.0000 C   0  0
   14.6950   -7.8070    0.0000 C   0  0
   15.4100   -7.3940    0.0000 C   0  0
   16.1240   -7.8070    0.0000 C   0  0
   16.8380   -7.3940    0.0000 C   0  0
   16.8380   -6.5690    0.0000 O   0  0
   18.2670   -9.0440    0.0000 C   0  0
   18.2670   -9.8690    0.0000 C   0  0
   18.9820  -10.2820    0.0000 C   0  0
   18.9820  -11.1070    0.0000 C   0  0
   19.6960  -11.5190    0.0000 C   0  0
   19.6960  -12.3440    0.0000 C   0  0
   20.4110  -12.7570    0.0000 C   0  0
   20.4110  -13.5820    0.0000 C   0  0
   21.1250  -13.9940    0.0000 C   0  0
   21.1250  -14.8190    0.0000 C   0  0
   21.8400  -15.2320    0.0000 C   0  0
   21.8400  -16.0570    0.0000 C   0  0
   22.5540  -16.4690    0.0000 C   0  0
   22.5540  -17.2940    0.0000 C   0  0
   23.2690  -17.7070    0.0000 C   0  0
   23.2690  -18.5320    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Source_Id>
HMDB08718

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15391

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.8110   -7.2460    0.0000 C   0  0
   18.0960   -7.6590    0.0000 C   0  0
   17.3820   -7.2460    0.0000 C   0  0
   19.5250   -7.6590    0.0000 O   0  0
   16.6680   -7.6590    0.0000 O   0  0
   18.0960   -8.4840    0.0000 O   0  0
   20.2400   -7.2460    0.0000 P   0  0
   20.6520   -7.9610    0.0000 O   0  0
   19.8270   -6.5320    0.0000 O   0  5
   20.9540   -6.8340    0.0000 O   0  0
   21.6690   -7.2460    0.0000 C   0  0
   22.3830   -6.8340    0.0000 C   0  0
   23.0980   -7.2460    0.0000 N   0  3
   23.5100   -6.5320    0.0000 C   0  0
   23.8120   -7.6590    0.0000 C   0  0
   22.6850   -7.9610    0.0000 C   0  0
   13.0950   -8.8960    0.0000 C   0  0
   13.8100   -8.4840    0.0000 C   0  0
   14.5240   -8.8960    0.0000 C   0  0
   14.5240   -9.7210    0.0000 C   0  0
   13.8100  -10.1340    0.0000 C   0  0
   13.8100  -10.9590    0.0000 C   0  0
   13.0950  -11.3710    0.0000 C   0  0
   12.3810  -10.9590    0.0000 C   0  0
   11.6660  -11.3710    0.0000 C   0  0
   10.9520  -10.9590    0.0000 C   0  0
   10.9520  -10.1340    0.0000 C   0  0
   10.2370   -9.7210    0.0000 C   0  0
   10.2370   -8.8960    0.0000 C   0  0
   10.9520   -8.4840    0.0000 C   0  0
   10.9520   -7.6590    0.0000 C   0  0
   11.6660   -7.2460    0.0000 C   0  0
   12.3810   -7.6590    0.0000 C   0  0
   13.0950   -7.2460    0.0000 C   0  0
   13.8100   -7.6590    0.0000 C   0  0
   14.5240   -7.2460    0.0000 C   0  0
   15.2390   -7.6590    0.0000 C   0  0
   15.9530   -7.2460    0.0000 C   0  0
   15.9530   -6.4210    0.0000 O   0  0
   17.3820   -8.8960    0.0000 C   0  0
   17.3820   -9.7210    0.0000 C   0  0
   18.0960  -10.1340    0.0000 C   0  0
   18.0960  -10.9590    0.0000 C   0  0
   18.8110  -11.3710    0.0000 C   0  0
   18.8110  -12.1960    0.0000 C   0  0
   19.5250  -12.6090    0.0000 C   0  0
   19.5250  -13.4340    0.0000 C   0  0
   20.2400  -13.8460    0.0000 C   0  0
   20.2400  -14.6710    0.0000 C   0  0
   20.9540  -15.0840    0.0000 C   0  0
   20.9540  -15.9090    0.0000 C   0  0
   21.6690  -16.3210    0.0000 C   0  0
   21.6690  -17.1460    0.0000 C   0  0
   22.3830  -17.5590    0.0000 C   0  0
   22.3830  -18.3840    0.0000 C   0  0
   23.0980  -18.7960    0.0000 C   0  0
   23.0980  -19.6210    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Source_Id>
HMDB08719

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15392

> <Molecular_Formula>
C48H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.614191

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.4240   -8.0410    0.0000 C   0  0
   18.7100   -8.4540    0.0000 C   0  0
   17.9950   -8.0410    0.0000 C   0  0
   20.1380   -8.4540    0.0000 O   0  0
   17.2810   -8.4540    0.0000 O   0  0
   18.7100   -9.2790    0.0000 O   0  0
   20.8530   -8.0410    0.0000 P   0  0
   21.2660   -8.7560    0.0000 O   0  0
   20.4400   -7.3270    0.0000 O   0  5
   21.5670   -7.6290    0.0000 O   0  0
   22.2820   -8.0410    0.0000 C   0  0
   22.9960   -7.6290    0.0000 C   0  0
   23.7110   -8.0410    0.0000 N   0  3
   24.1230   -7.3270    0.0000 C   0  0
   24.4250   -8.4540    0.0000 C   0  0
   23.2980   -8.7560    0.0000 C   0  0
   13.7080   -9.6910    0.0000 C   0  0
   14.4230   -9.2790    0.0000 C   0  0
   15.1370   -9.6910    0.0000 C   0  0
   15.1370  -10.5160    0.0000 C   0  0
   14.4230  -10.9290    0.0000 C   0  0
   14.4230  -11.7540    0.0000 C   0  0
   13.7080  -12.1660    0.0000 C   0  0
   12.9940  -11.7540    0.0000 C   0  0
   12.2790  -12.1660    0.0000 C   0  0
   11.5650  -11.7540    0.0000 C   0  0
   11.5650  -10.9290    0.0000 C   0  0
   10.8500  -10.5160    0.0000 C   0  0
   10.8500   -9.6910    0.0000 C   0  0
   11.5650   -9.2790    0.0000 C   0  0
   11.5650   -8.4540    0.0000 C   0  0
   12.2790   -8.0410    0.0000 C   0  0
   12.9940   -8.4540    0.0000 C   0  0
   13.7080   -8.0410    0.0000 C   0  0
   14.4230   -8.4540    0.0000 C   0  0
   15.1370   -8.0410    0.0000 C   0  0
   15.8520   -8.4540    0.0000 C   0  0
   16.5660   -8.0410    0.0000 C   0  0
   16.5660   -7.2160    0.0000 O   0  0
   17.9950   -9.6910    0.0000 C   0  0
   17.9950  -10.5160    0.0000 C   0  0
   18.7100  -10.9290    0.0000 C   0  0
   19.4240  -10.5160    0.0000 C   0  0
   20.1380  -10.9290    0.0000 C   0  0
   20.8530  -10.5160    0.0000 C   0  0
   21.5670  -10.9290    0.0000 C   0  0
   22.2820  -10.5160    0.0000 C   0  0
   22.9960  -10.9290    0.0000 C   0  0
   23.7110  -10.5160    0.0000 C   0  0
   24.4250  -10.9290    0.0000 C   0  0
   24.4250  -11.7540    0.0000 C   0  0
   23.7110  -12.1660    0.0000 C   0  0
   22.9960  -11.7540    0.0000 C   0  0
   22.2820  -12.1660    0.0000 C   0  0
   21.5670  -11.7540    0.0000 C   0  0
   20.8530  -12.1660    0.0000 C   0  0
   20.1380  -11.7540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Source_Id>
HMDB08720

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15393

> <Molecular_Formula>
C48H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.598541

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   20.0250   -8.4420    0.0000 C   0  0
   19.3100   -8.8540    0.0000 C   0  0
   18.5960   -8.4420    0.0000 C   0  0
   20.7390   -8.8540    0.0000 O   0  0
   17.8810   -8.8540    0.0000 O   0  0
   19.3100   -9.6790    0.0000 O   0  0
   21.4540   -8.4420    0.0000 P   0  0
   21.8660   -9.1560    0.0000 O   0  0
   21.0410   -7.7270    0.0000 O   0  5
   22.1680   -8.0290    0.0000 O   0  0
   22.8820   -8.4420    0.0000 C   0  0
   23.5970   -8.0290    0.0000 C   0  0
   24.3120   -8.4420    0.0000 N   0  3
   24.7240   -7.7270    0.0000 C   0  0
   25.0260   -8.8540    0.0000 C   0  0
   23.8990   -9.1560    0.0000 C   0  0
   14.3090  -10.0920    0.0000 C   0  0
   15.0230   -9.6790    0.0000 C   0  0
   15.7380  -10.0920    0.0000 C   0  0
   15.7380  -10.9170    0.0000 C   0  0
   15.0230  -11.3290    0.0000 C   0  0
   15.0230  -12.1540    0.0000 C   0  0
   14.3090  -12.5670    0.0000 C   0  0
   13.5940  -12.1540    0.0000 C   0  0
   12.8800  -12.5670    0.0000 C   0  0
   12.1660  -12.1540    0.0000 C   0  0
   12.1660  -11.3290    0.0000 C   0  0
   11.4510  -10.9170    0.0000 C   0  0
   11.4510  -10.0920    0.0000 C   0  0
   12.1660   -9.6790    0.0000 C   0  0
   12.1660   -8.8540    0.0000 C   0  0
   12.8800   -8.4420    0.0000 C   0  0
   13.5940   -8.8540    0.0000 C   0  0
   14.3090   -8.4420    0.0000 C   0  0
   15.0230   -8.8540    0.0000 C   0  0
   15.7380   -8.4420    0.0000 C   0  0
   16.4520   -8.8540    0.0000 C   0  0
   17.1670   -8.4420    0.0000 C   0  0
   17.1670   -7.6170    0.0000 O   0  0
   18.5960  -10.0920    0.0000 C   0  0
   18.5960  -10.9170    0.0000 C   0  0
   19.3100  -11.3290    0.0000 C   0  0
   20.0250  -10.9170    0.0000 C   0  0
   20.7390  -11.3290    0.0000 C   0  0
   21.4540  -10.9170    0.0000 C   0  0
   22.1680  -11.3290    0.0000 C   0  0
   22.8820  -10.9170    0.0000 C   0  0
   23.5970  -11.3290    0.0000 C   0  0
   23.5970  -12.1540    0.0000 C   0  0
   22.8820  -12.5670    0.0000 C   0  0
   22.1680  -12.1540    0.0000 C   0  0
   21.4540  -12.5670    0.0000 C   0  0
   20.7390  -12.1540    0.0000 C   0  0
   20.0250  -12.5670    0.0000 C   0  0
   19.3100  -12.1540    0.0000 C   0  0
   18.5960  -12.5670    0.0000 C   0  0
   17.8810  -12.1540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Source_Id>
HMDB08721

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15394

> <Molecular_Formula>
C48H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.598541

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   23.4280   -0.7500    0.0000 C   0  0
   22.7140   -1.1630    0.0000 C   0  0  1  0  0  0
   22.7140   -1.9880    0.0000 C   0  0
   24.1430   -1.1630    0.0000 O   0  0
   21.9990   -2.4000    0.0000 O   0  0
   21.9990   -0.7500    0.0000 O   0  0
   24.8570   -0.7500    0.0000 P   0  0
   25.2700   -1.4650    0.0000 O   0  0
   24.4450   -0.0360    0.0000 O   0  5
   25.5720   -0.3380    0.0000 O   0  0
   26.2860   -0.7500    0.0000 C   0  0
   27.0010   -0.3380    0.0000 C   0  0
   27.7150   -0.7500    0.0000 N   0  3
   28.1280   -0.0360    0.0000 C   0  0
   28.4300   -1.1630    0.0000 C   0  0
   27.3030   -1.4650    0.0000 C   0  0
   17.7130   -9.8250    0.0000 C   0  0
   18.4270   -9.4130    0.0000 C   0  0
   18.4270   -8.5880    0.0000 C   0  0
   19.1420   -8.1750    0.0000 C   0  0
   19.8560   -8.5880    0.0000 C   0  0
   20.5700   -8.1750    0.0000 C   0  0
   21.2850   -8.5880    0.0000 C   0  0
   21.2850   -9.4130    0.0000 C   0  0
   21.9990   -9.8250    0.0000 C   0  0
   22.7140   -9.4130    0.0000 C   0  0
   22.7140   -8.5880    0.0000 C   0  0
   23.4280   -8.1750    0.0000 C   0  0
   23.4280   -7.3500    0.0000 C   0  0
   22.7140   -6.9380    0.0000 C   0  0
   21.9990   -7.3500    0.0000 C   0  0
   21.2850   -6.9380    0.0000 C   0  0
   21.2850   -6.1130    0.0000 C   0  0
   20.5700   -5.7000    0.0000 C   0  0
   20.5700   -4.8750    0.0000 C   0  0
   21.2850   -4.4630    0.0000 C   0  0
   21.2850   -3.6380    0.0000 C   0  0
   21.9990   -3.2250    0.0000 C   0  0
   22.7140   -3.6380    0.0000 O   0  0
   11.9970   -0.7500    0.0000 C   0  0
   12.7110   -1.1630    0.0000 C   0  0
   13.4260   -0.7500    0.0000 C   0  0
   14.1400   -1.1630    0.0000 C   0  0
   14.8550   -0.7500    0.0000 C   0  0
   15.5690   -1.1630    0.0000 C   0  0
   16.2840   -0.7500    0.0000 C   0  0
   16.9980   -1.1630    0.0000 C   0  0
   17.7130   -0.7500    0.0000 C   0  0
   18.4270   -1.1630    0.0000 C   0  0
   19.1420   -0.7500    0.0000 C   0  0
   19.8560   -1.1630    0.0000 C   0  0
   20.5700   -0.7500    0.0000 C   0  0
   21.2850   -1.1630    0.0000 C   0  0
   21.2850   -1.9880    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)

> <Source_Id>
HMDB08722

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15395

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   22.5780  -13.5590    0.0000 C   0  0
   21.8640  -13.1460    0.0000 C   0  0  1  0  0  0
   21.8640  -12.3210    0.0000 C   0  0
   23.2920  -13.1460    0.0000 O   0  0
   22.5780  -11.9090    0.0000 O   0  0
   21.1490  -13.5590    0.0000 O   0  0
   24.0070  -13.5590    0.0000 P   0  0
   23.5940  -14.2730    0.0000 O   0  0
   24.4190  -12.8440    0.0000 O   0  5
   24.7210  -13.9710    0.0000 O   0  0
   25.4360  -13.5590    0.0000 C   0  0
   26.1500  -13.9710    0.0000 C   0  0
   26.8650  -13.5590    0.0000 N   0  3
   27.2770  -14.2730    0.0000 C   0  0
   27.5790  -13.1460    0.0000 C   0  0
   26.4520  -12.8440    0.0000 C   0  0
   21.1490   -2.0090    0.0000 C   0  0
   21.8640   -2.4210    0.0000 C   0  0
   22.5780   -2.0090    0.0000 C   0  0
   23.2920   -2.4210    0.0000 C   0  0
   23.2920   -3.2460    0.0000 C   0  0
   24.0070   -3.6590    0.0000 C   0  0
   24.0070   -4.4840    0.0000 C   0  0
   23.2920   -4.8960    0.0000 C   0  0
   23.2920   -5.7210    0.0000 C   0  0
   22.5780   -6.1340    0.0000 C   0  0
   21.8640   -5.7210    0.0000 C   0  0
   21.1490   -6.1340    0.0000 C   0  0
   21.1490   -6.9590    0.0000 C   0  0
   21.8640   -7.3710    0.0000 C   0  0
   22.5780   -6.9590    0.0000 C   0  0
   23.2920   -7.3710    0.0000 C   0  0
   23.2920   -8.1960    0.0000 C   0  0
   24.0070   -8.6090    0.0000 C   0  0
   24.0070   -9.4340    0.0000 C   0  0
   23.2920   -9.8460    0.0000 C   0  0
   23.2920  -10.6710    0.0000 C   0  0
   22.5780  -11.0840    0.0000 C   0  0
   21.8640  -10.6710    0.0000 O   0  0
   11.8610  -14.7960    0.0000 C   0  0
   12.5750  -14.3840    0.0000 C   0  0
   13.2900  -14.7960    0.0000 C   0  0
   14.0040  -14.3840    0.0000 C   0  0
   14.7190  -14.7960    0.0000 C   0  0
   15.4330  -14.3840    0.0000 C   0  0
   15.4330  -13.5590    0.0000 C   0  0
   16.1480  -13.1460    0.0000 C   0  0
   16.8620  -13.5590    0.0000 C   0  0
   17.5770  -13.1460    0.0000 C   0  0
   18.2910  -13.5590    0.0000 C   0  0
   19.0060  -13.1460    0.0000 C   0  0
   19.7200  -13.5590    0.0000 C   0  0
   20.4350  -13.1460    0.0000 C   0  0
   20.4350  -12.3210    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Source_Id>
HMDB08723

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15396

> <Molecular_Formula>
C44H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.1050  -15.2900    0.0000 C   0  0
   22.3900  -14.8780    0.0000 C   0  0  1  0  0  0
   22.3900  -14.0530    0.0000 C   0  0
   23.8190  -14.8780    0.0000 O   0  0
   23.1050  -13.6400    0.0000 O   0  0
   21.6760  -15.2900    0.0000 O   0  0
   24.5340  -15.2900    0.0000 P   0  0
   24.9460  -14.5760    0.0000 O   0  0
   24.1210  -16.0050    0.0000 O   0  5
   25.2480  -15.7030    0.0000 O   0  0
   25.9630  -15.2900    0.0000 C   0  0
   26.6770  -15.7030    0.0000 C   0  0
   27.3920  -15.2900    0.0000 N   0  3
   27.8040  -16.0050    0.0000 C   0  0
   28.1060  -14.8780    0.0000 C   0  0
   26.9790  -14.5760    0.0000 C   0  0
   27.3920   -6.2160    0.0000 C   0  0
   26.6770   -6.6280    0.0000 C   0  0
   26.6770   -7.4530    0.0000 C   0  0
   25.9630   -7.8660    0.0000 C   0  0
   25.2480   -7.4530    0.0000 C   0  0
   24.5340   -7.8660    0.0000 C   0  0
   23.8190   -7.4530    0.0000 C   0  0
   23.8190   -6.6280    0.0000 C   0  0
   23.1050   -6.2160    0.0000 C   0  0
   22.3900   -6.6280    0.0000 C   0  0
   22.3900   -7.4530    0.0000 C   0  0
   21.6760   -7.8660    0.0000 C   0  0
   21.6760   -8.6900    0.0000 C   0  0
   22.3900   -9.1030    0.0000 C   0  0
   23.1050   -8.6900    0.0000 C   0  0
   23.8190   -9.1030    0.0000 C   0  0
   23.8190   -9.9280    0.0000 C   0  0
   24.5340  -10.3400    0.0000 C   0  0
   24.5340  -11.1660    0.0000 C   0  0
   23.8190  -11.5780    0.0000 C   0  0
   23.8190  -12.4030    0.0000 C   0  0
   23.1050  -12.8160    0.0000 C   0  0
   22.3900  -12.4030    0.0000 O   0  0
   10.9590  -14.8780    0.0000 C   0  0
   11.6730  -15.2900    0.0000 C   0  0
   12.3880  -14.8780    0.0000 C   0  0
   13.1020  -15.2900    0.0000 C   0  0
   13.8170  -14.8780    0.0000 C   0  0
   14.5310  -15.2900    0.0000 C   0  0
   15.2460  -14.8780    0.0000 C   0  0
   15.9600  -15.2900    0.0000 C   0  0
   16.6740  -14.8780    0.0000 C   0  0
   17.3890  -15.2900    0.0000 C   0  0
   18.1040  -14.8780    0.0000 C   0  0
   18.8180  -15.2900    0.0000 C   0  0
   19.5320  -14.8780    0.0000 C   0  0
   20.2470  -15.2900    0.0000 C   0  0
   20.9610  -14.8780    0.0000 C   0  0
   20.9610  -14.0530    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)

> <Source_Id>
HMDB08724

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15397

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   24.4240   -0.7310    0.0000 C   0  0
   23.7100   -1.1440    0.0000 C   0  0  1  0  0  0
   23.7100   -1.9690    0.0000 C   0  0
   25.1380   -1.1440    0.0000 O   0  0
   22.9950   -2.3810    0.0000 O   0  0
   22.9950   -0.7310    0.0000 O   0  0
   25.8530   -0.7310    0.0000 P   0  0
   26.2660   -1.4460    0.0000 O   0  0
   25.4400   -0.0170    0.0000 O   0  5
   26.5670   -0.3190    0.0000 O   0  0
   27.2820   -0.7310    0.0000 C   0  0
   27.9960   -0.3190    0.0000 C   0  0
   28.7110   -0.7310    0.0000 N   0  3
   29.1230   -0.0170    0.0000 C   0  0
   29.4250   -1.1440    0.0000 C   0  0
   28.2980   -1.4460    0.0000 C   0  0
   18.7080   -9.8060    0.0000 C   0  0
   19.4230   -9.3940    0.0000 C   0  0
   19.4230   -8.5690    0.0000 C   0  0
   20.1370   -8.1560    0.0000 C   0  0
   20.8520   -8.5690    0.0000 C   0  0
   21.5660   -8.1560    0.0000 C   0  0
   22.2810   -8.5690    0.0000 C   0  0
   22.2810   -9.3940    0.0000 C   0  0
   22.9950   -9.8060    0.0000 C   0  0
   23.7100   -9.3940    0.0000 C   0  0
   23.7100   -8.5690    0.0000 C   0  0
   24.4240   -8.1560    0.0000 C   0  0
   24.4240   -7.3310    0.0000 C   0  0
   23.7100   -6.9190    0.0000 C   0  0
   22.9950   -7.3310    0.0000 C   0  0
   22.2810   -6.9190    0.0000 C   0  0
   22.2810   -6.0940    0.0000 C   0  0
   21.5660   -5.6810    0.0000 C   0  0
   21.5660   -4.8560    0.0000 C   0  0
   22.2810   -4.4440    0.0000 C   0  0
   22.2810   -3.6190    0.0000 C   0  0
   22.9950   -3.2060    0.0000 C   0  0
   23.7100   -3.6190    0.0000 O   0  0
   11.5640   -0.7310    0.0000 C   0  0
   12.2780   -1.1440    0.0000 C   0  0
   12.9920   -0.7310    0.0000 C   0  0
   13.7070   -1.1440    0.0000 C   0  0
   14.4210   -0.7310    0.0000 C   0  0
   15.1360   -1.1440    0.0000 C   0  0
   15.8500   -0.7310    0.0000 C   0  0
   16.5650   -1.1440    0.0000 C   0  0
   17.2790   -0.7310    0.0000 C   0  0
   17.9940   -1.1440    0.0000 C   0  0
   18.7080   -0.7310    0.0000 C   0  0
   19.4230   -1.1440    0.0000 C   0  0
   20.1370   -0.7310    0.0000 C   0  0
   20.8520   -1.1440    0.0000 C   0  0
   21.5660   -0.7310    0.0000 C   0  0
   22.2810   -1.1440    0.0000 C   0  0
   22.2810   -1.9690    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)
LMGP01011116

> <Source_Id>
HMDB08725
LMGP01011116

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15398

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.2730  -12.7540    0.0000 C   0  0
   21.5590  -12.3410    0.0000 C   0  0  1  0  0  0
   21.5590  -11.5160    0.0000 C   0  0
   22.9880  -12.3410    0.0000 O   0  0
   22.2730  -11.1040    0.0000 O   0  0
   20.8440  -12.7540    0.0000 O   0  0
   23.7020  -12.7540    0.0000 P   0  0
   24.1140  -12.0390    0.0000 O   0  0
   23.2900  -13.4680    0.0000 O   0  5
   24.4160  -13.1660    0.0000 O   0  0
   25.1310  -12.7540    0.0000 C   0  0
   25.8450  -13.1660    0.0000 C   0  0
   26.5600  -12.7540    0.0000 N   0  3
   26.9720  -13.4680    0.0000 C   0  0
   27.2740  -12.3410    0.0000 C   0  0
   26.1470  -12.0390    0.0000 C   0  0
   20.8440   -1.2040    0.0000 C   0  0
   21.5590   -1.6160    0.0000 C   0  0
   22.2730   -1.2040    0.0000 C   0  0
   22.9880   -1.6160    0.0000 C   0  0
   22.9880   -2.4410    0.0000 C   0  0
   23.7020   -2.8540    0.0000 C   0  0
   23.7020   -3.6780    0.0000 C   0  0
   22.9880   -4.0910    0.0000 C   0  0
   22.9880   -4.9160    0.0000 C   0  0
   22.2730   -5.3280    0.0000 C   0  0
   21.5590   -4.9160    0.0000 C   0  0
   20.8440   -5.3280    0.0000 C   0  0
   20.8440   -6.1540    0.0000 C   0  0
   21.5590   -6.5660    0.0000 C   0  0
   22.2730   -6.1540    0.0000 C   0  0
   22.9880   -6.5660    0.0000 C   0  0
   22.9880   -7.3910    0.0000 C   0  0
   23.7020   -7.8040    0.0000 C   0  0
   23.7020   -8.6280    0.0000 C   0  0
   22.9880   -9.0410    0.0000 C   0  0
   22.9880   -9.8660    0.0000 C   0  0
   22.2730  -10.2780    0.0000 C   0  0
   21.5590   -9.8660    0.0000 O   0  0
   10.1270  -13.9910    0.0000 C   0  0
   10.8420  -13.5780    0.0000 C   0  0
   11.5560  -13.9910    0.0000 C   0  0
   12.2700  -13.5780    0.0000 C   0  0
   12.9850  -13.9910    0.0000 C   0  0
   13.6990  -13.5780    0.0000 C   0  0
   13.6990  -12.7540    0.0000 C   0  0
   14.4140  -12.3410    0.0000 C   0  0
   15.1280  -12.7540    0.0000 C   0  0
   15.8430  -12.3410    0.0000 C   0  0
   16.5570  -12.7540    0.0000 C   0  0
   17.2720  -12.3410    0.0000 C   0  0
   17.9860  -12.7540    0.0000 C   0  0
   18.7010  -12.3410    0.0000 C   0  0
   19.4150  -12.7540    0.0000 C   0  0
   20.1300  -12.3410    0.0000 C   0  0
   20.1300  -11.5160    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Source_Id>
HMDB08726

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15399

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   23.5440    0.0000    0.0000 C   0  0
   22.8300   -0.4130    0.0000 C   0  0  1  0  0  0
   22.8300   -1.2380    0.0000 C   0  0
   24.2590   -0.4130    0.0000 O   0  0
   22.1160   -1.6500    0.0000 O   0  0
   22.1160    0.0000    0.0000 O   0  0
   24.9730    0.0000    0.0000 P   0  0
   25.3860   -0.7150    0.0000 O   0  0
   24.5610    0.7140    0.0000 O   0  5
   25.6880    0.4120    0.0000 O   0  0
   26.4020    0.0000    0.0000 C   0  0
   27.1170    0.4120    0.0000 C   0  0
   27.8310    0.0000    0.0000 N   0  3
   28.2440    0.7140    0.0000 C   0  0
   28.5460   -0.4130    0.0000 C   0  0
   27.4190   -0.7150    0.0000 C   0  0
   17.8290   -9.0750    0.0000 C   0  0
   18.5430   -8.6630    0.0000 C   0  0
   18.5430   -7.8380    0.0000 C   0  0
   19.2580   -7.4250    0.0000 C   0  0
   19.9720   -7.8380    0.0000 C   0  0
   20.6870   -7.4250    0.0000 C   0  0
   21.4010   -7.8380    0.0000 C   0  0
   21.4010   -8.6630    0.0000 C   0  0
   22.1160   -9.0750    0.0000 C   0  0
   22.8300   -8.6630    0.0000 C   0  0
   22.8300   -7.8380    0.0000 C   0  0
   23.5440   -7.4250    0.0000 C   0  0
   23.5440   -6.6000    0.0000 C   0  0
   22.8300   -6.1880    0.0000 C   0  0
   22.1160   -6.6000    0.0000 C   0  0
   21.4010   -6.1880    0.0000 C   0  0
   21.4010   -5.3630    0.0000 C   0  0
   20.6870   -4.9500    0.0000 C   0  0
   20.6870   -4.1250    0.0000 C   0  0
   21.4010   -3.7130    0.0000 C   0  0
   21.4010   -2.8880    0.0000 C   0  0
   22.1160   -2.4750    0.0000 C   0  0
   22.8300   -2.8880    0.0000 O   0  0
    9.2550    0.0000    0.0000 C   0  0
    9.9700   -0.4130    0.0000 C   0  0
   10.6840    0.0000    0.0000 C   0  0
   11.3980   -0.4130    0.0000 C   0  0
   12.1130    0.0000    0.0000 C   0  0
   12.8270   -0.4130    0.0000 C   0  0
   13.5420    0.0000    0.0000 C   0  0
   14.2560   -0.4130    0.0000 C   0  0
   14.9710    0.0000    0.0000 C   0  0
   15.6850   -0.4130    0.0000 C   0  0
   16.4000    0.0000    0.0000 C   0  0
   17.1140   -0.4130    0.0000 C   0  0
   17.8290    0.0000    0.0000 C   0  0
   18.5430   -0.4130    0.0000 C   0  0
   19.2580    0.0000    0.0000 C   0  0
   19.9720   -0.4130    0.0000 C   0  0
   20.6870    0.0000    0.0000 C   0  0
   21.4010   -0.4130    0.0000 C   0  0
   21.4010   -1.2380    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB08727

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15400

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.2190  -13.5400    0.0000 C   0  0
   21.5050  -13.1280    0.0000 C   0  0  1  0  0  0
   21.5050  -12.3030    0.0000 C   0  0
   22.9340  -13.1280    0.0000 O   0  0
   22.2190  -11.8900    0.0000 O   0  0
   20.7900  -13.5400    0.0000 O   0  0
   23.6480  -13.5400    0.0000 P   0  0
   24.0600  -12.8260    0.0000 O   0  0
   23.2360  -14.2550    0.0000 O   0  5
   24.3620  -13.9530    0.0000 O   0  0
   25.0770  -13.5400    0.0000 C   0  0
   25.7910  -13.9530    0.0000 C   0  0
   26.5060  -13.5400    0.0000 N   0  3
   26.9180  -14.2550    0.0000 C   0  0
   27.2200  -13.1280    0.0000 C   0  0
   26.0930  -12.8260    0.0000 C   0  0
   20.7900   -1.9900    0.0000 C   0  0
   21.5050   -2.4030    0.0000 C   0  0
   22.2190   -1.9900    0.0000 C   0  0
   22.9340   -2.4030    0.0000 C   0  0
   22.9340   -3.2280    0.0000 C   0  0
   23.6480   -3.6400    0.0000 C   0  0
   23.6480   -4.4660    0.0000 C   0  0
   22.9340   -4.8780    0.0000 C   0  0
   22.9340   -5.7030    0.0000 C   0  0
   22.2190   -6.1160    0.0000 C   0  0
   21.5050   -5.7030    0.0000 C   0  0
   20.7900   -6.1160    0.0000 C   0  0
   20.7900   -6.9400    0.0000 C   0  0
   21.5050   -7.3530    0.0000 C   0  0
   22.2190   -6.9400    0.0000 C   0  0
   22.9340   -7.3530    0.0000 C   0  0
   22.9340   -8.1780    0.0000 C   0  0
   23.6480   -8.5900    0.0000 C   0  0
   23.6480   -9.4160    0.0000 C   0  0
   22.9340   -9.8280    0.0000 C   0  0
   22.9340  -10.6530    0.0000 C   0  0
   22.2190  -11.0660    0.0000 C   0  0
   21.5050  -10.6530    0.0000 O   0  0
    8.6440  -14.7780    0.0000 C   0  0
    9.3590  -14.3660    0.0000 C   0  0
   10.0730  -14.7780    0.0000 C   0  0
   10.7880  -14.3660    0.0000 C   0  0
   11.5020  -14.7780    0.0000 C   0  0
   12.2160  -14.3660    0.0000 C   0  0
   12.2160  -13.5400    0.0000 C   0  0
   12.9310  -13.1280    0.0000 C   0  0
   13.6450  -13.5400    0.0000 C   0  0
   14.3600  -13.1280    0.0000 C   0  0
   15.0740  -13.5400    0.0000 C   0  0
   15.7890  -13.1280    0.0000 C   0  0
   16.5030  -13.5400    0.0000 C   0  0
   17.2180  -13.1280    0.0000 C   0  0
   17.9320  -13.5400    0.0000 C   0  0
   18.6470  -13.1280    0.0000 C   0  0
   19.3610  -13.5400    0.0000 C   0  0
   20.0760  -13.1280    0.0000 C   0  0
   20.0760  -12.3030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Source_Id>
HMDB08728

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15401

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   20.2710  -12.7430    0.0000 C   0  0
   19.5570  -12.3300    0.0000 C   0  0  1  0  0  0
   19.5570  -11.5050    0.0000 C   0  0
   20.9860  -12.3300    0.0000 O   0  0
   20.2710  -11.0930    0.0000 O   0  0
   18.8420  -12.7430    0.0000 O   0  0
   21.7000  -12.7430    0.0000 P   0  0
   22.1120  -12.0280    0.0000 O   0  0
   21.2880  -13.4570    0.0000 O   0  5
   22.4140  -13.1550    0.0000 O   0  0
   23.1290  -12.7430    0.0000 C   0  0
   23.8430  -13.1550    0.0000 C   0  0
   24.5580  -12.7430    0.0000 N   0  3
   24.9700  -13.4570    0.0000 C   0  0
   25.2720  -12.3300    0.0000 C   0  0
   24.1450  -12.0280    0.0000 C   0  0
   18.8420   -1.1930    0.0000 C   0  0
   19.5570   -1.6050    0.0000 C   0  0
   20.2710   -1.1930    0.0000 C   0  0
   20.9860   -1.6050    0.0000 C   0  0
   20.9860   -2.4300    0.0000 C   0  0
   21.7000   -2.8430    0.0000 C   0  0
   21.7000   -3.6680    0.0000 C   0  0
   20.9860   -4.0800    0.0000 C   0  0
   20.9860   -4.9050    0.0000 C   0  0
   20.2710   -5.3180    0.0000 C   0  0
   19.5570   -4.9050    0.0000 C   0  0
   18.8420   -5.3180    0.0000 C   0  0
   18.8420   -6.1430    0.0000 C   0  0
   19.5570   -6.5550    0.0000 C   0  0
   20.2710   -6.1430    0.0000 C   0  0
   20.9860   -6.5550    0.0000 C   0  0
   20.9860   -7.3800    0.0000 C   0  0
   21.7000   -7.7930    0.0000 C   0  0
   21.7000   -8.6180    0.0000 C   0  0
   20.9860   -9.0300    0.0000 C   0  0
   20.9860   -9.8550    0.0000 C   0  0
   20.2710  -10.2680    0.0000 C   0  0
   19.5570   -9.8550    0.0000 O   0  0
    6.6960  -13.9800    0.0000 C   0  0
    7.4110  -13.5680    0.0000 C   0  0
    8.1250  -13.9800    0.0000 C   0  0
    8.8400  -13.5680    0.0000 C   0  0
    9.5540  -13.9800    0.0000 C   0  0
   10.2680  -13.5680    0.0000 C   0  0
   10.9830  -13.9800    0.0000 C   0  0
   11.6970  -13.5680    0.0000 C   0  0
   11.6970  -12.7430    0.0000 C   0  0
   12.4120  -12.3300    0.0000 C   0  0
   13.1260  -12.7430    0.0000 C   0  0
   13.8410  -12.3300    0.0000 C   0  0
   14.5550  -12.7430    0.0000 C   0  0
   15.2700  -12.3300    0.0000 C   0  0
   15.9840  -12.7430    0.0000 C   0  0
   16.6990  -12.3300    0.0000 C   0  0
   17.4130  -12.7430    0.0000 C   0  0
   18.1280  -12.3300    0.0000 C   0  0
   18.1280  -11.5050    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Source_Id>
HMDB08729

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15402

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.6610  -12.2480    0.0000 C   0  0
   21.9470  -11.8360    0.0000 C   0  0  1  0  0  0
   21.9470  -11.0100    0.0000 C   0  0
   23.3760  -11.8360    0.0000 O   0  0
   22.6610  -10.5980    0.0000 O   0  0
   21.2320  -12.2480    0.0000 O   0  0
   24.0900  -12.2480    0.0000 P   0  0
   23.6780  -12.9620    0.0000 O   0  0
   24.5030  -11.5340    0.0000 O   0  5
   24.8050  -12.6600    0.0000 O   0  0
   25.5190  -12.2480    0.0000 C   0  0
   26.2340  -12.6600    0.0000 C   0  0
   26.9480  -12.2480    0.0000 N   0  3
   27.3600  -12.9620    0.0000 C   0  0
   27.6620  -11.8360    0.0000 C   0  0
   26.5360  -11.5340    0.0000 C   0  0
   16.9460   -8.1230    0.0000 C   0  0
   17.6600   -8.5360    0.0000 C   0  0
   18.3740   -8.1230    0.0000 C   0  0
   19.0890   -8.5360    0.0000 C   0  0
   19.0890   -9.3600    0.0000 C   0  0
   19.8030   -9.7730    0.0000 C   0  0
   20.5180   -9.3600    0.0000 C   0  0
   20.5180   -8.5360    0.0000 C   0  0
   19.8030   -8.1230    0.0000 C   0  0
   19.8030   -7.2980    0.0000 C   0  0
   20.5180   -6.8860    0.0000 C   0  0
   20.5180   -6.0600    0.0000 C   0  0
   21.2320   -5.6480    0.0000 C   0  0
   21.9470   -6.0600    0.0000 C   0  0
   22.6610   -5.6480    0.0000 C   0  0
   23.3760   -6.0600    0.0000 C   0  0
   23.3760   -6.8860    0.0000 C   0  0
   24.0900   -7.2980    0.0000 C   0  0
   24.0900   -8.1230    0.0000 C   0  0
   23.3760   -8.5360    0.0000 C   0  0
   23.3760   -9.3600    0.0000 C   0  0
   22.6610   -9.7730    0.0000 C   0  0
   21.9470   -9.3600    0.0000 O   0  0
   11.2300   -9.7730    0.0000 C   0  0
   11.2300  -10.5980    0.0000 C   0  0
   11.9440  -11.0100    0.0000 C   0  0
   11.9440  -11.8360    0.0000 C   0  0
   12.6590  -12.2480    0.0000 C   0  0
   12.6590  -13.0730    0.0000 C   0  0
   13.3730  -13.4860    0.0000 C   0  0
   14.0880  -13.0730    0.0000 C   0  0
   14.8020  -13.4860    0.0000 C   0  0
   15.5160  -13.0730    0.0000 C   0  0
   15.5160  -12.2480    0.0000 C   0  0
   16.2310  -11.8360    0.0000 C   0  0
   16.9460  -12.2480    0.0000 C   0  0
   17.6600  -11.8360    0.0000 C   0  0
   18.3740  -12.2480    0.0000 C   0  0
   19.0890  -11.8360    0.0000 C   0  0
   19.8030  -12.2480    0.0000 C   0  0
   20.5180  -11.8360    0.0000 C   0  0
   20.5180  -11.0100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08730

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15403

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   22.1520   -4.6340    0.0000 C   0  0
   21.4380   -5.0460    0.0000 C   0  0  1  0  0  0
   21.4380   -5.8720    0.0000 C   0  0
   22.8670   -5.0460    0.0000 O   0  0
   20.7230   -6.2840    0.0000 O   0  0
   20.7230   -4.6340    0.0000 O   0  0
   23.5810   -4.6340    0.0000 P   0  0
   23.9940   -5.3480    0.0000 O   0  0
   23.1690   -3.9200    0.0000 O   0  5
   24.2960   -4.2220    0.0000 O   0  0
   25.0100   -4.6340    0.0000 C   0  0
   25.7250   -4.2220    0.0000 C   0  0
   26.4390   -4.6340    0.0000 N   0  3
   26.8520   -3.9200    0.0000 C   0  0
   27.1540   -5.0460    0.0000 C   0  0
   26.0270   -5.3480    0.0000 C   0  0
   26.4390   -8.7590    0.0000 C   0  0
   25.7250   -8.3460    0.0000 C   0  0
   25.0100   -8.7590    0.0000 C   0  0
   24.2960   -8.3460    0.0000 C   0  0
   24.2960   -7.5220    0.0000 C   0  0
   23.5810   -7.1090    0.0000 C   0  0
   22.8670   -7.5220    0.0000 C   0  0
   22.8670   -8.3460    0.0000 C   0  0
   23.5810   -8.7590    0.0000 C   0  0
   23.5810   -9.5840    0.0000 C   0  0
   22.8670   -9.9960    0.0000 C   0  0
   22.8670  -10.8220    0.0000 C   0  0
   22.1520  -11.2340    0.0000 C   0  0
   21.4380  -10.8220    0.0000 C   0  0
   20.7230  -11.2340    0.0000 C   0  0
   20.0090  -10.8220    0.0000 C   0  0
   20.0090   -9.9960    0.0000 C   0  0
   19.2940   -9.5840    0.0000 C   0  0
   19.2940   -8.7590    0.0000 C   0  0
   20.0090   -8.3460    0.0000 C   0  0
   20.0090   -7.5220    0.0000 C   0  0
   20.7230   -7.1090    0.0000 C   0  0
   21.4380   -7.5220    0.0000 O   0  0
   14.2930   -8.3460    0.0000 C   0  0
   14.2930   -7.5220    0.0000 C   0  0
   13.5790   -7.1090    0.0000 C   0  0
   13.5790   -6.2840    0.0000 C   0  0
   12.8640   -5.8720    0.0000 C   0  0
   12.8640   -5.0460    0.0000 C   0  0
   13.5790   -4.6340    0.0000 C   0  0
   14.2930   -5.0460    0.0000 C   0  0
   14.2930   -5.8720    0.0000 C   0  0
   15.0080   -6.2840    0.0000 C   0  0
   15.7220   -5.8720    0.0000 C   0  0
   15.7220   -5.0460    0.0000 C   0  0
   16.4360   -4.6340    0.0000 C   0  0
   17.1510   -5.0460    0.0000 C   0  0
   17.8660   -4.6340    0.0000 C   0  0
   18.5800   -5.0460    0.0000 C   0  0
   19.2940   -4.6340    0.0000 C   0  0
   20.0090   -5.0460    0.0000 C   0  0
   20.0090   -5.8720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08731

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15404

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.6830  -12.4940    0.0000 C   0  0
   20.9690  -12.0820    0.0000 C   0  0  1  0  0  0
   20.9690  -11.2570    0.0000 C   0  0
   22.3980  -12.0820    0.0000 O   0  0
   21.6830  -10.8440    0.0000 O   0  0
   20.2540  -12.4940    0.0000 O   0  0
   23.1120  -12.4940    0.0000 P   0  0
   23.5250  -11.7800    0.0000 O   0  0
   22.7000  -13.2090    0.0000 O   0  5
   23.8270  -12.9070    0.0000 O   0  0
   24.5410  -12.4940    0.0000 C   0  0
   25.2560  -12.9070    0.0000 C   0  0
   25.9700  -12.4940    0.0000 N   0  3
   26.3820  -13.2090    0.0000 C   0  0
   26.6840  -12.0820    0.0000 C   0  0
   25.5580  -11.7800    0.0000 C   0  0
   15.9670   -8.3690    0.0000 C   0  0
   16.6820   -8.7820    0.0000 C   0  0
   17.3960   -8.3690    0.0000 C   0  0
   18.1110   -8.7820    0.0000 C   0  0
   18.1110   -9.6070    0.0000 C   0  0
   18.8250  -10.0190    0.0000 C   0  0
   19.5400   -9.6070    0.0000 C   0  0
   19.5400   -8.7820    0.0000 C   0  0
   18.8250   -8.3690    0.0000 C   0  0
   18.8250   -7.5440    0.0000 C   0  0
   19.5400   -7.1320    0.0000 C   0  0
   19.5400   -6.3070    0.0000 C   0  0
   20.2540   -5.8940    0.0000 C   0  0
   20.9690   -6.3070    0.0000 C   0  0
   21.6830   -5.8940    0.0000 C   0  0
   22.3980   -6.3070    0.0000 C   0  0
   22.3980   -7.1320    0.0000 C   0  0
   23.1120   -7.5440    0.0000 C   0  0
   23.1120   -8.3690    0.0000 C   0  0
   22.3980   -8.7820    0.0000 C   0  0
   22.3980   -9.6070    0.0000 C   0  0
   21.6830  -10.0190    0.0000 C   0  0
   20.9690   -9.6070    0.0000 O   0  0
   15.2530  -16.2070    0.0000 C   0  0
   14.5380  -15.7940    0.0000 C   0  0
   13.8240  -16.2070    0.0000 C   0  0
   13.1100  -15.7940    0.0000 C   0  0
   13.1100  -14.9690    0.0000 C   0  0
   12.3950  -14.5570    0.0000 C   0  0
   12.3950  -13.7320    0.0000 C   0  0
   13.1100  -13.3190    0.0000 C   0  0
   13.1100  -12.4940    0.0000 C   0  0
   13.8240  -12.0820    0.0000 C   0  0
   14.5380  -12.4940    0.0000 C   0  0
   15.2530  -12.0820    0.0000 C   0  0
   15.9670  -12.4940    0.0000 C   0  0
   16.6820  -12.0820    0.0000 C   0  0
   17.3960  -12.4940    0.0000 C   0  0
   18.1110  -12.0820    0.0000 C   0  0
   18.8250  -12.4940    0.0000 C   0  0
   19.5400  -12.0820    0.0000 C   0  0
   19.5400  -11.2570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08732

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15405

> <Molecular_Formula>
C48H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   21.5530   -4.2140    0.0000 C   0  0
   20.8390   -4.6270    0.0000 C   0  0  1  0  0  0
   20.8390   -5.4520    0.0000 C   0  0
   22.2680   -4.6270    0.0000 O   0  0
   20.1240   -5.8640    0.0000 O   0  0
   20.1240   -4.2140    0.0000 O   0  0
   22.9820   -4.2140    0.0000 P   0  0
   23.3950   -4.9290    0.0000 O   0  0
   22.5700   -3.5000    0.0000 O   0  5
   23.6970   -3.8020    0.0000 O   0  0
   24.4110   -4.2140    0.0000 C   0  0
   25.1260   -3.8020    0.0000 C   0  0
   25.8400   -4.2140    0.0000 N   0  3
   26.2530   -3.5000    0.0000 C   0  0
   26.5550   -4.6270    0.0000 C   0  0
   25.4280   -4.9290    0.0000 C   0  0
   25.8400   -8.3390    0.0000 C   0  0
   25.1260   -7.9270    0.0000 C   0  0
   24.4110   -8.3390    0.0000 C   0  0
   23.6970   -7.9270    0.0000 C   0  0
   23.6970   -7.1020    0.0000 C   0  0
   22.9820   -6.6890    0.0000 C   0  0
   22.2680   -7.1020    0.0000 C   0  0
   22.2680   -7.9270    0.0000 C   0  0
   22.9820   -8.3390    0.0000 C   0  0
   22.9820   -9.1640    0.0000 C   0  0
   22.2680   -9.5770    0.0000 C   0  0
   22.2680  -10.4020    0.0000 C   0  0
   21.5530  -10.8140    0.0000 C   0  0
   20.8390  -10.4020    0.0000 C   0  0
   20.1240  -10.8140    0.0000 C   0  0
   19.4100  -10.4020    0.0000 C   0  0
   19.4100   -9.5770    0.0000 C   0  0
   18.6960   -9.1640    0.0000 C   0  0
   18.6960   -8.3390    0.0000 C   0  0
   19.4100   -7.9270    0.0000 C   0  0
   19.4100   -7.1020    0.0000 C   0  0
   20.1240   -6.6890    0.0000 C   0  0
   20.8390   -7.1020    0.0000 O   0  0
   12.2650   -7.9270    0.0000 C   0  0
   12.2650   -7.1020    0.0000 C   0  0
   11.5510   -6.6890    0.0000 C   0  0
   11.5510   -5.8640    0.0000 C   0  0
   12.2650   -5.4520    0.0000 C   0  0
   12.2650   -4.6270    0.0000 C   0  0
   12.9800   -4.2140    0.0000 C   0  0
   13.6940   -4.6270    0.0000 C   0  0
   13.6940   -5.4520    0.0000 C   0  0
   14.4090   -5.8640    0.0000 C   0  0
   15.1230   -5.4520    0.0000 C   0  0
   15.1230   -4.6270    0.0000 C   0  0
   15.8380   -4.2140    0.0000 C   0  0
   16.5520   -4.6270    0.0000 C   0  0
   17.2660   -4.2140    0.0000 C   0  0
   17.9810   -4.6270    0.0000 C   0  0
   18.6960   -4.2140    0.0000 C   0  0
   19.4100   -4.6270    0.0000 C   0  0
   19.4100   -5.4520    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08733

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15406

> <Molecular_Formula>
C48H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.530856

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.9420   -0.3250    0.0000 C   0  0
   23.2280   -0.7380    0.0000 C   0  0  1  0  0  0
   23.2280   -1.5630    0.0000 C   0  0
   24.6570   -0.7380    0.0000 O   0  0
   22.5140   -1.9750    0.0000 O   0  0
   22.5140   -0.3250    0.0000 O   0  0
   25.3710   -0.3250    0.0000 P   0  0
   25.7840   -1.0400    0.0000 O   0  0
   24.9590    0.3890    0.0000 O   0  5
   26.0860    0.0870    0.0000 O   0  0
   26.8000   -0.3250    0.0000 C   0  0
   27.5150    0.0870    0.0000 C   0  0
   28.2290   -0.3250    0.0000 N   0  3
   28.6420    0.3890    0.0000 C   0  0
   28.9440   -0.7380    0.0000 C   0  0
   27.8170   -1.0400    0.0000 C   0  0
   18.2270   -9.4000    0.0000 C   0  0
   18.9410   -8.9880    0.0000 C   0  0
   18.9410   -8.1630    0.0000 C   0  0
   19.6560   -7.7500    0.0000 C   0  0
   20.3700   -8.1630    0.0000 C   0  0
   21.0840   -7.7500    0.0000 C   0  0
   21.7990   -8.1630    0.0000 C   0  0
   21.7990   -8.9880    0.0000 C   0  0
   22.5140   -9.4000    0.0000 C   0  0
   23.2280   -8.9880    0.0000 C   0  0
   23.2280   -8.1630    0.0000 C   0  0
   23.9420   -7.7500    0.0000 C   0  0
   23.9420   -6.9250    0.0000 C   0  0
   23.2280   -6.5130    0.0000 C   0  0
   22.5140   -6.9250    0.0000 C   0  0
   21.7990   -6.5130    0.0000 C   0  0
   21.7990   -5.6880    0.0000 C   0  0
   21.0840   -5.2750    0.0000 C   0  0
   21.0840   -4.4500    0.0000 C   0  0
   21.7990   -4.0380    0.0000 C   0  0
   21.7990   -3.2130    0.0000 C   0  0
   22.5140   -2.8000    0.0000 C   0  0
   23.2280   -3.2130    0.0000 O   0  0
    8.2240   -0.3250    0.0000 C   0  0
    8.9380   -0.7380    0.0000 C   0  0
    9.6530   -0.3250    0.0000 C   0  0
   10.3680   -0.7380    0.0000 C   0  0
   11.0820   -0.3250    0.0000 C   0  0
   11.7960   -0.7380    0.0000 C   0  0
   12.5110   -0.3250    0.0000 C   0  0
   13.2250   -0.7380    0.0000 C   0  0
   13.9400   -0.3250    0.0000 C   0  0
   14.6540   -0.7380    0.0000 C   0  0
   15.3690   -0.3250    0.0000 C   0  0
   16.0830   -0.7380    0.0000 C   0  0
   16.7980   -0.3250    0.0000 C   0  0
   17.5120   -0.7380    0.0000 C   0  0
   18.2270   -0.3250    0.0000 C   0  0
   18.9410   -0.7380    0.0000 C   0  0
   19.6560   -0.3250    0.0000 C   0  0
   20.3700   -0.7380    0.0000 C   0  0
   21.0840   -0.3250    0.0000 C   0  0
   21.7990   -0.7380    0.0000 C   0  0
   21.7990   -1.5630    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)

> <Source_Id>
HMDB08734

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15407

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   22.1060  -13.6500    0.0000 C   0  0
   21.3920  -13.2370    0.0000 C   0  0  1  0  0  0
   21.3920  -12.4120    0.0000 C   0  0
   22.8200  -13.2370    0.0000 O   0  0
   22.1060  -12.0000    0.0000 O   0  0
   20.6770  -13.6500    0.0000 O   0  0
   23.5350  -13.6500    0.0000 P   0  0
   23.9470  -12.9360    0.0000 O   0  0
   23.1220  -14.3640    0.0000 O   0  5
   24.2490  -14.0620    0.0000 O   0  0
   24.9640  -13.6500    0.0000 C   0  0
   25.6780  -14.0620    0.0000 C   0  0
   26.3930  -13.6500    0.0000 N   0  3
   26.8050  -14.3640    0.0000 C   0  0
   27.1070  -13.2370    0.0000 C   0  0
   25.9800  -12.9360    0.0000 C   0  0
   20.6770   -2.1000    0.0000 C   0  0
   21.3920   -2.5120    0.0000 C   0  0
   22.1060   -2.1000    0.0000 C   0  0
   22.8200   -2.5120    0.0000 C   0  0
   22.8200   -3.3370    0.0000 C   0  0
   23.5350   -3.7500    0.0000 C   0  0
   23.5350   -4.5750    0.0000 C   0  0
   22.8200   -4.9870    0.0000 C   0  0
   22.8200   -5.8120    0.0000 C   0  0
   22.1060   -6.2250    0.0000 C   0  0
   21.3920   -5.8120    0.0000 C   0  0
   20.6770   -6.2250    0.0000 C   0  0
   20.6770   -7.0500    0.0000 C   0  0
   21.3920   -7.4620    0.0000 C   0  0
   22.1060   -7.0500    0.0000 C   0  0
   22.8200   -7.4620    0.0000 C   0  0
   22.8200   -8.2870    0.0000 C   0  0
   23.5350   -8.7000    0.0000 C   0  0
   23.5350   -9.5250    0.0000 C   0  0
   22.8200   -9.9370    0.0000 C   0  0
   22.8200  -10.7620    0.0000 C   0  0
   22.1060  -11.1750    0.0000 C   0  0
   21.3920  -10.7620    0.0000 O   0  0
    7.1020  -14.8870    0.0000 C   0  0
    7.8170  -14.4750    0.0000 C   0  0
    8.5310  -14.8870    0.0000 C   0  0
    9.2460  -14.4750    0.0000 C   0  0
    9.9600  -14.8870    0.0000 C   0  0
   10.6740  -14.4750    0.0000 C   0  0
   11.3890  -14.8870    0.0000 C   0  0
   12.1030  -14.4750    0.0000 C   0  0
   12.1030  -13.6500    0.0000 C   0  0
   12.8180  -13.2370    0.0000 C   0  0
   13.5320  -13.6500    0.0000 C   0  0
   14.2470  -13.2370    0.0000 C   0  0
   14.9610  -13.6500    0.0000 C   0  0
   15.6760  -13.2370    0.0000 C   0  0
   16.3900  -13.6500    0.0000 C   0  0
   17.1050  -13.2370    0.0000 C   0  0
   17.8190  -13.6500    0.0000 C   0  0
   18.5340  -13.2370    0.0000 C   0  0
   19.2480  -13.6500    0.0000 C   0  0
   19.9630  -13.2370    0.0000 C   0  0
   19.9630  -12.4120    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Source_Id>
HMDB08735

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15408

> <Molecular_Formula>
C50H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.609106

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   23.2080  -12.8780    0.0000 C   0  0
   22.4930  -12.4650    0.0000 C   0  0  1  0  0  0
   22.4930  -11.6400    0.0000 C   0  0
   23.9220  -12.4650    0.0000 O   0  0
   23.2080  -11.2280    0.0000 O   0  0
   21.7790  -12.8780    0.0000 O   0  0
   24.6360  -12.8780    0.0000 P   0  0
   24.2240  -13.5920    0.0000 O   0  0
   25.0490  -12.1630    0.0000 O   0  5
   25.3510  -13.2900    0.0000 O   0  0
   26.0650  -12.8780    0.0000 C   0  0
   26.7800  -13.2900    0.0000 C   0  0
   27.4940  -12.8780    0.0000 N   0  3
   27.9070  -13.5920    0.0000 C   0  0
   28.2090  -12.4650    0.0000 C   0  0
   27.0820  -12.1630    0.0000 C   0  0
   17.4920   -8.7530    0.0000 C   0  0
   18.2060   -9.1650    0.0000 C   0  0
   18.9210   -8.7530    0.0000 C   0  0
   19.6350   -9.1650    0.0000 C   0  0
   19.6350   -9.9900    0.0000 C   0  0
   20.3500  -10.4030    0.0000 C   0  0
   21.0640   -9.9900    0.0000 C   0  0
   21.0640   -9.1650    0.0000 C   0  0
   20.3500   -8.7530    0.0000 C   0  0
   20.3500   -7.9280    0.0000 C   0  0
   21.0640   -7.5150    0.0000 C   0  0
   21.0640   -6.6900    0.0000 C   0  0
   21.7790   -6.2780    0.0000 C   0  0
   22.4930   -6.6900    0.0000 C   0  0
   23.2080   -6.2780    0.0000 C   0  0
   23.9220   -6.6900    0.0000 C   0  0
   23.9220   -7.5150    0.0000 C   0  0
   24.6360   -7.9280    0.0000 C   0  0
   24.6360   -8.7530    0.0000 C   0  0
   23.9220   -9.1650    0.0000 C   0  0
   23.9220   -9.9900    0.0000 C   0  0
   23.2080  -10.4030    0.0000 C   0  0
   22.4930   -9.9900    0.0000 O   0  0
   10.3470  -10.4030    0.0000 C   0  0
   10.3470  -11.2280    0.0000 C   0  0
   11.0620  -11.6400    0.0000 C   0  0
   11.0620  -12.4650    0.0000 C   0  0
   11.7760  -12.8780    0.0000 C   0  0
   11.7760  -13.7030    0.0000 C   0  0
   12.4900  -14.1150    0.0000 C   0  0
   13.2050  -13.7030    0.0000 C   0  0
   13.9190  -14.1150    0.0000 C   0  0
   14.6340  -13.7030    0.0000 C   0  0
   14.6340  -12.8780    0.0000 C   0  0
   15.3480  -12.4650    0.0000 C   0  0
   16.0630  -12.8780    0.0000 C   0  0
   16.7770  -12.4650    0.0000 C   0  0
   17.4920  -12.8780    0.0000 C   0  0
   18.2060  -12.4650    0.0000 C   0  0
   18.9210  -12.8780    0.0000 C   0  0
   19.6350  -12.4650    0.0000 C   0  0
   20.3500  -12.8780    0.0000 C   0  0
   21.0640  -12.4650    0.0000 C   0  0
   21.0640  -11.6400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08736

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15409

> <Molecular_Formula>
C50H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.593456

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.3880  -10.2380    0.0000 C   0  0
   19.6730   -9.8260    0.0000 C   0  0  1  0  0  0
   19.6730   -9.0010    0.0000 C   0  0
   21.1020   -9.8260    0.0000 O   0  0
   20.3880   -8.5880    0.0000 O   0  0
   18.9590  -10.2380    0.0000 O   0  0
   21.8170  -10.2380    0.0000 P   0  0
   22.2290   -9.5240    0.0000 O   0  0
   21.4040  -10.9530    0.0000 O   0  5
   22.5310  -10.6510    0.0000 O   0  0
   23.2460  -10.2380    0.0000 C   0  0
   23.9600  -10.6510    0.0000 C   0  0
   24.6740  -10.2380    0.0000 N   0  3
   25.0870  -10.9530    0.0000 C   0  0
   25.3890   -9.8260    0.0000 C   0  0
   24.2620   -9.5240    0.0000 C   0  0
   14.6720   -6.1130    0.0000 C   0  0
   15.3860   -6.5260    0.0000 C   0  0
   16.1010   -6.1130    0.0000 C   0  0
   16.8150   -6.5260    0.0000 C   0  0
   16.8150   -7.3510    0.0000 C   0  0
   17.5300   -7.7630    0.0000 C   0  0
   18.2440   -7.3510    0.0000 C   0  0
   18.2440   -6.5260    0.0000 C   0  0
   17.5300   -6.1130    0.0000 C   0  0
   17.5300   -5.2880    0.0000 C   0  0
   18.2440   -4.8760    0.0000 C   0  0
   18.2440   -4.0510    0.0000 C   0  0
   18.9590   -3.6380    0.0000 C   0  0
   19.6730   -4.0510    0.0000 C   0  0
   20.3880   -3.6380    0.0000 C   0  0
   21.1020   -4.0510    0.0000 C   0  0
   21.1020   -4.8760    0.0000 C   0  0
   21.8170   -5.2880    0.0000 C   0  0
   21.8170   -6.1130    0.0000 C   0  0
   21.1020   -6.5260    0.0000 C   0  0
   21.1020   -7.3510    0.0000 C   0  0
   20.3880   -7.7630    0.0000 C   0  0
   19.6730   -7.3510    0.0000 O   0  0
   18.9590  -17.6630    0.0000 C   0  0
   18.2440  -17.2510    0.0000 C   0  0
   18.2440  -16.4260    0.0000 C   0  0
   17.5300  -16.0130    0.0000 C   0  0
   17.5300  -15.1880    0.0000 C   0  0
   16.8150  -14.7760    0.0000 C   0  0
   16.8150  -13.9510    0.0000 C   0  0
   16.1010  -13.5380    0.0000 C   0  0
   15.3860  -13.9510    0.0000 C   0  0
   14.6720  -13.5380    0.0000 C   0  0
   14.6720  -12.7130    0.0000 C   0  0
   13.9570  -12.3010    0.0000 C   0  0
   13.9570  -11.4760    0.0000 C   0  0
   14.6720  -11.0630    0.0000 C   0  0
   14.6720  -10.2380    0.0000 C   0  0
   15.3860   -9.8260    0.0000 C   0  0
   16.1010  -10.2380    0.0000 C   0  0
   16.8150   -9.8260    0.0000 C   0  0
   17.5300  -10.2380    0.0000 C   0  0
   18.2440   -9.8260    0.0000 C   0  0
   18.2440   -9.0010    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08737

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15410

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.6150   -3.6220    0.0000 C   0  0
   20.9010   -4.0350    0.0000 C   0  0  1  0  0  0
   20.9010   -4.8600    0.0000 C   0  0
   22.3300   -4.0350    0.0000 O   0  0
   20.1860   -5.2720    0.0000 O   0  0
   20.1860   -3.6220    0.0000 O   0  0
   23.0440   -3.6220    0.0000 P   0  0
   23.4560   -4.3370    0.0000 O   0  0
   22.6320   -2.9080    0.0000 O   0  5
   23.7580   -3.2100    0.0000 O   0  0
   24.4730   -3.6220    0.0000 C   0  0
   25.1870   -3.2100    0.0000 C   0  0
   25.9020   -3.6220    0.0000 N   0  3
   26.3140   -2.9080    0.0000 C   0  0
   26.6160   -4.0350    0.0000 C   0  0
   25.4890   -4.3370    0.0000 C   0  0
   25.9020   -7.7480    0.0000 C   0  0
   25.1870   -7.3350    0.0000 C   0  0
   24.4730   -7.7480    0.0000 C   0  0
   23.7580   -7.3350    0.0000 C   0  0
   23.7580   -6.5100    0.0000 C   0  0
   23.0440   -6.0980    0.0000 C   0  0
   22.3300   -6.5100    0.0000 C   0  0
   22.3300   -7.3350    0.0000 C   0  0
   23.0440   -7.7480    0.0000 C   0  0
   23.0440   -8.5720    0.0000 C   0  0
   22.3300   -8.9850    0.0000 C   0  0
   22.3300   -9.8100    0.0000 C   0  0
   21.6150  -10.2220    0.0000 C   0  0
   20.9010   -9.8100    0.0000 C   0  0
   20.1860  -10.2220    0.0000 C   0  0
   19.4720   -9.8100    0.0000 C   0  0
   19.4720   -8.9850    0.0000 C   0  0
   18.7570   -8.5720    0.0000 C   0  0
   18.7570   -7.7480    0.0000 C   0  0
   19.4720   -7.3350    0.0000 C   0  0
   19.4720   -6.5100    0.0000 C   0  0
   20.1860   -6.0980    0.0000 C   0  0
   20.9010   -6.5100    0.0000 O   0  0
   16.6140   -4.8600    0.0000 C   0  0
   15.8990   -5.2720    0.0000 C   0  0
   15.8990   -6.0980    0.0000 C   0  0
   15.1850   -6.5100    0.0000 C   0  0
   15.1850   -7.3350    0.0000 C   0  0
   14.4700   -7.7480    0.0000 C   0  0
   13.7560   -7.3350    0.0000 C   0  0
   13.7560   -6.5100    0.0000 C   0  0
   13.0410   -6.0980    0.0000 C   0  0
   13.0410   -5.2720    0.0000 C   0  0
   13.7560   -4.8600    0.0000 C   0  0
   13.7560   -4.0350    0.0000 C   0  0
   14.4700   -3.6220    0.0000 C   0  0
   15.1850   -4.0350    0.0000 C   0  0
   15.8990   -3.6220    0.0000 C   0  0
   16.6140   -4.0350    0.0000 C   0  0
   17.3280   -3.6220    0.0000 C   0  0
   18.0430   -4.0350    0.0000 C   0  0
   18.7570   -3.6220    0.0000 C   0  0
   19.4720   -4.0350    0.0000 C   0  0
   19.4720   -4.8600    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08738

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15411

> <Molecular_Formula>
C50H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.577806

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.0580  -10.1840    0.0000 C   0  0
   20.3440   -9.7720    0.0000 C   0  0  1  0  0  0
   20.3440   -8.9460    0.0000 C   0  0
   21.7720   -9.7720    0.0000 O   0  0
   21.0580   -8.5340    0.0000 O   0  0
   19.6290  -10.1840    0.0000 O   0  0
   22.4870  -10.1840    0.0000 P   0  0
   22.8990   -9.4700    0.0000 O   0  0
   22.0740  -10.8980    0.0000 O   0  5
   23.2010  -10.5960    0.0000 O   0  0
   23.9160  -10.1840    0.0000 C   0  0
   24.6300  -10.5960    0.0000 C   0  0
   25.3450  -10.1840    0.0000 N   0  3
   25.7570  -10.8980    0.0000 C   0  0
   26.0590   -9.7720    0.0000 C   0  0
   24.9320   -9.4700    0.0000 C   0  0
   15.3420   -6.0590    0.0000 C   0  0
   16.0570   -6.4720    0.0000 C   0  0
   16.7710   -6.0590    0.0000 C   0  0
   17.4860   -6.4720    0.0000 C   0  0
   17.4860   -7.2960    0.0000 C   0  0
   18.2000   -7.7090    0.0000 C   0  0
   18.9140   -7.2960    0.0000 C   0  0
   18.9140   -6.4720    0.0000 C   0  0
   18.2000   -6.0590    0.0000 C   0  0
   18.2000   -5.2340    0.0000 C   0  0
   18.9140   -4.8220    0.0000 C   0  0
   18.9140   -3.9960    0.0000 C   0  0
   19.6290   -3.5840    0.0000 C   0  0
   20.3440   -3.9960    0.0000 C   0  0
   21.0580   -3.5840    0.0000 C   0  0
   21.7720   -3.9960    0.0000 C   0  0
   21.7720   -4.8220    0.0000 C   0  0
   22.4870   -5.2340    0.0000 C   0  0
   22.4870   -6.0590    0.0000 C   0  0
   21.7720   -6.4720    0.0000 C   0  0
   21.7720   -7.2960    0.0000 C   0  0
   21.0580   -7.7090    0.0000 C   0  0
   20.3440   -7.2960    0.0000 O   0  0
   16.0570  -11.4220    0.0000 C   0  0
   16.7710  -11.0090    0.0000 C   0  0
   17.4860  -11.4220    0.0000 C   0  0
   17.4860  -12.2460    0.0000 C   0  0
   18.2000  -12.6590    0.0000 C   0  0
   18.2000  -13.4840    0.0000 C   0  0
   17.4860  -13.8960    0.0000 C   0  0
   16.7710  -13.4840    0.0000 C   0  0
   16.0570  -13.8960    0.0000 C   0  0
   15.3420  -13.4840    0.0000 C   0  0
   15.3420  -12.6590    0.0000 C   0  0
   14.6280  -12.2460    0.0000 C   0  0
   14.6280  -11.4220    0.0000 C   0  0
   15.3420  -11.0090    0.0000 C   0  0
   15.3420  -10.1840    0.0000 C   0  0
   16.0570   -9.7720    0.0000 C   0  0
   16.7710  -10.1840    0.0000 C   0  0
   17.4860   -9.7720    0.0000 C   0  0
   18.2000  -10.1840    0.0000 C   0  0
   18.9140   -9.7720    0.0000 C   0  0
   18.9140   -8.9460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08739

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15412

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.9360   -4.1030    0.0000 C   0  0
   20.2220   -4.5160    0.0000 C   0  0  1  0  0  0
   20.2220   -5.3410    0.0000 C   0  0
   21.6500   -4.5160    0.0000 O   0  0
   19.5070   -5.7530    0.0000 O   0  0
   19.5070   -4.1030    0.0000 O   0  0
   22.3650   -4.1030    0.0000 P   0  0
   22.7770   -4.8180    0.0000 O   0  0
   21.9520   -3.3890    0.0000 O   0  5
   23.0790   -3.6910    0.0000 O   0  0
   23.7940   -4.1030    0.0000 C   0  0
   24.5080   -3.6910    0.0000 C   0  0
   25.2230   -4.1030    0.0000 N   0  3
   25.6350   -3.3890    0.0000 C   0  0
   25.9370   -4.5160    0.0000 C   0  0
   24.8100   -4.8180    0.0000 C   0  0
   25.2230   -8.2280    0.0000 C   0  0
   24.5080   -7.8160    0.0000 C   0  0
   23.7940   -8.2280    0.0000 C   0  0
   23.0790   -7.8160    0.0000 C   0  0
   23.0790   -6.9910    0.0000 C   0  0
   22.3650   -6.5780    0.0000 C   0  0
   21.6500   -6.9910    0.0000 C   0  0
   21.6500   -7.8160    0.0000 C   0  0
   22.3650   -8.2280    0.0000 C   0  0
   22.3650   -9.0530    0.0000 C   0  0
   21.6500   -9.4660    0.0000 C   0  0
   21.6500  -10.2910    0.0000 C   0  0
   20.9360  -10.7030    0.0000 C   0  0
   20.2220  -10.2910    0.0000 C   0  0
   19.5070  -10.7030    0.0000 C   0  0
   18.7920  -10.2910    0.0000 C   0  0
   18.7920   -9.4660    0.0000 C   0  0
   18.0780   -9.0530    0.0000 C   0  0
   18.0780   -8.2280    0.0000 C   0  0
   18.7920   -7.8160    0.0000 C   0  0
   18.7920   -6.9910    0.0000 C   0  0
   19.5070   -6.5780    0.0000 C   0  0
   20.2220   -6.9910    0.0000 O   0  0
   16.6490   -6.5780    0.0000 C   0  0
   15.9350   -6.9910    0.0000 C   0  0
   15.9350   -7.8160    0.0000 C   0  0
   15.2200   -8.2280    0.0000 C   0  0
   14.5060   -7.8160    0.0000 C   0  0
   13.7910   -8.2280    0.0000 C   0  0
   13.0770   -7.8160    0.0000 C   0  0
   13.0770   -6.9910    0.0000 C   0  0
   12.3620   -6.5780    0.0000 C   0  0
   12.3620   -5.7530    0.0000 C   0  0
   13.0770   -5.3410    0.0000 C   0  0
   13.0770   -4.5160    0.0000 C   0  0
   13.7910   -4.1030    0.0000 C   0  0
   14.5060   -4.5160    0.0000 C   0  0
   15.2200   -4.1030    0.0000 C   0  0
   15.9350   -4.5160    0.0000 C   0  0
   16.6490   -4.1030    0.0000 C   0  0
   17.3640   -4.5160    0.0000 C   0  0
   18.0780   -4.1030    0.0000 C   0  0
   18.7920   -4.5160    0.0000 C   0  0
   18.7920   -5.3410    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08740

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15413

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.2320  -11.8410    0.0000 C   0  0
   20.5170  -11.4280    0.0000 C   0  0  1  0  0  0
   20.5170  -10.6030    0.0000 C   0  0
   21.9460  -11.4280    0.0000 O   0  0
   21.2320  -10.1910    0.0000 O   0  0
   19.8020  -11.8410    0.0000 O   0  0
   22.6600  -11.8410    0.0000 P   0  0
   23.0730  -11.1260    0.0000 O   0  0
   22.2480  -12.5550    0.0000 O   0  5
   23.3750  -12.2530    0.0000 O   0  0
   24.0890  -11.8410    0.0000 C   0  0
   24.8040  -12.2530    0.0000 C   0  0
   25.5180  -11.8410    0.0000 N   0  3
   25.9310  -12.5550    0.0000 C   0  0
   26.2330  -11.4280    0.0000 C   0  0
   25.1060  -11.1260    0.0000 C   0  0
   19.8020   -0.2910    0.0000 C   0  0
   20.5170   -0.7030    0.0000 C   0  0
   21.2320   -0.2910    0.0000 C   0  0
   21.9460   -0.7030    0.0000 C   0  0
   21.9460   -1.5280    0.0000 C   0  0
   22.6600   -1.9410    0.0000 C   0  0
   22.6600   -2.7660    0.0000 C   0  0
   21.9460   -3.1780    0.0000 C   0  0
   21.2320   -2.7660    0.0000 C   0  0
   20.5170   -3.1780    0.0000 C   0  0
   20.5170   -4.0030    0.0000 C   0  0
   19.8020   -4.4160    0.0000 C   0  0
   19.8020   -5.2410    0.0000 C   0  0
   20.5170   -5.6530    0.0000 C   0  0
   21.2320   -5.2410    0.0000 C   0  0
   21.9460   -5.6530    0.0000 C   0  0
   21.9460   -6.4780    0.0000 C   0  0
   22.6600   -6.8910    0.0000 C   0  0
   22.6600   -7.7160    0.0000 C   0  0
   21.9460   -8.1280    0.0000 C   0  0
   21.9460   -8.9530    0.0000 C   0  0
   21.2320   -9.3660    0.0000 C   0  0
   20.5170   -8.9530    0.0000 O   0  0
   10.5140  -15.5530    0.0000 C   0  0
   11.2290  -15.1410    0.0000 C   0  0
   11.2290  -14.3160    0.0000 C   0  0
   11.9430  -13.9030    0.0000 C   0  0
   12.6580  -14.3160    0.0000 C   0  0
   12.6580  -15.1410    0.0000 C   0  0
   13.3720  -15.5530    0.0000 C   0  0
   14.0870  -15.1410    0.0000 C   0  0
   14.8010  -15.5530    0.0000 C   0  0
   15.5160  -15.1410    0.0000 C   0  0
   15.5160  -14.3160    0.0000 C   0  0
   14.8010  -13.9030    0.0000 C   0  0
   14.8010  -13.0780    0.0000 C   0  0
   15.5160  -12.6660    0.0000 C   0  0
   15.5160  -11.8410    0.0000 C   0  0
   16.2300  -11.4280    0.0000 C   0  0
   16.9450  -11.8410    0.0000 C   0  0
   17.6590  -11.4280    0.0000 C   0  0
   18.3740  -11.8410    0.0000 C   0  0
   19.0880  -11.4280    0.0000 C   0  0
   19.0880  -10.6030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08741

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15414

> <Molecular_Formula>
C50H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.546506

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   24.9990   -0.0680    0.0000 C   0  0
   24.2840   -0.4810    0.0000 C   0  0  1  0  0  0
   24.2840   -1.3060    0.0000 C   0  0
   25.7130   -0.4810    0.0000 O   0  0
   23.5700   -1.7180    0.0000 O   0  0
   23.5700   -0.0680    0.0000 O   0  0
   26.4280   -0.0680    0.0000 P   0  0
   26.8400   -0.7830    0.0000 O   0  0
   26.0150    0.6460    0.0000 O   0  5
   27.1420    0.3440    0.0000 O   0  0
   27.8560   -0.0680    0.0000 C   0  0
   28.5710    0.3440    0.0000 C   0  0
   29.2850   -0.0680    0.0000 N   0  3
   29.6980    0.6460    0.0000 C   0  0
   30.0000   -0.4810    0.0000 C   0  0
   28.8730   -0.7830    0.0000 C   0  0
   19.2830   -9.1430    0.0000 C   0  0
   19.9970   -8.7310    0.0000 C   0  0
   19.9970   -7.9060    0.0000 C   0  0
   20.7120   -7.4930    0.0000 C   0  0
   21.4260   -7.9060    0.0000 C   0  0
   22.1410   -7.4930    0.0000 C   0  0
   22.8550   -7.9060    0.0000 C   0  0
   22.8550   -8.7310    0.0000 C   0  0
   23.5700   -9.1430    0.0000 C   0  0
   24.2840   -8.7310    0.0000 C   0  0
   24.2840   -7.9060    0.0000 C   0  0
   24.9990   -7.4930    0.0000 C   0  0
   24.9990   -6.6680    0.0000 C   0  0
   24.2840   -6.2560    0.0000 C   0  0
   23.5700   -6.6680    0.0000 C   0  0
   22.8550   -6.2560    0.0000 C   0  0
   22.8550   -5.4310    0.0000 C   0  0
   22.1410   -5.0180    0.0000 C   0  0
   22.1410   -4.1930    0.0000 C   0  0
   22.8550   -3.7810    0.0000 C   0  0
   22.8550   -2.9560    0.0000 C   0  0
   23.5700   -2.5430    0.0000 C   0  0
   24.2840   -2.9560    0.0000 O   0  0
    7.8510   -0.0680    0.0000 C   0  0
    8.5660   -0.4810    0.0000 C   0  0
    9.2800   -0.0680    0.0000 C   0  0
    9.9950   -0.4810    0.0000 C   0  0
   10.7090   -0.0680    0.0000 C   0  0
   11.4240   -0.4810    0.0000 C   0  0
   12.1380   -0.0680    0.0000 C   0  0
   12.8530   -0.4810    0.0000 C   0  0
   13.5670   -0.0680    0.0000 C   0  0
   14.2820   -0.4810    0.0000 C   0  0
   14.9960   -0.0680    0.0000 C   0  0
   15.7100   -0.4810    0.0000 C   0  0
   16.4250   -0.0680    0.0000 C   0  0
   17.1390   -0.4810    0.0000 C   0  0
   17.8540   -0.0680    0.0000 C   0  0
   18.5680   -0.4810    0.0000 C   0  0
   19.2830   -0.0680    0.0000 C   0  0
   19.9970   -0.4810    0.0000 C   0  0
   20.7120   -0.0680    0.0000 C   0  0
   21.4260   -0.4810    0.0000 C   0  0
   22.1410   -0.0680    0.0000 C   0  0
   22.8550   -0.4810    0.0000 C   0  0
   22.8550   -1.3060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0)

> <Source_Id>
HMDB08742

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15415

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   22.2430  -13.7200    0.0000 C   0  0
   21.5290  -13.3070    0.0000 C   0  0  1  0  0  0
   21.5290  -12.4820    0.0000 C   0  0
   22.9580  -13.3070    0.0000 O   0  0
   22.2430  -12.0700    0.0000 O   0  0
   20.8140  -13.7200    0.0000 O   0  0
   23.6720  -13.7200    0.0000 P   0  0
   24.0850  -13.0050    0.0000 O   0  0
   23.2600  -14.4340    0.0000 O   0  5
   24.3870  -14.1320    0.0000 O   0  0
   25.1010  -13.7200    0.0000 C   0  0
   25.8160  -14.1320    0.0000 C   0  0
   26.5300  -13.7200    0.0000 N   0  3
   26.9430  -14.4340    0.0000 C   0  0
   27.2450  -13.3070    0.0000 C   0  0
   26.1180  -13.0050    0.0000 C   0  0
   20.8140   -2.1700    0.0000 C   0  0
   21.5290   -2.5820    0.0000 C   0  0
   22.2430   -2.1700    0.0000 C   0  0
   22.9580   -2.5820    0.0000 C   0  0
   22.9580   -3.4070    0.0000 C   0  0
   23.6720   -3.8200    0.0000 C   0  0
   23.6720   -4.6440    0.0000 C   0  0
   22.9580   -5.0570    0.0000 C   0  0
   22.9580   -5.8820    0.0000 C   0  0
   22.2430   -6.2940    0.0000 C   0  0
   21.5290   -5.8820    0.0000 C   0  0
   20.8140   -6.2940    0.0000 C   0  0
   20.8140   -7.1200    0.0000 C   0  0
   21.5290   -7.5320    0.0000 C   0  0
   22.2430   -7.1200    0.0000 C   0  0
   22.9580   -7.5320    0.0000 C   0  0
   22.9580   -8.3570    0.0000 C   0  0
   23.6720   -8.7700    0.0000 C   0  0
   23.6720   -9.5940    0.0000 C   0  0
   22.9580  -10.0070    0.0000 C   0  0
   22.9580  -10.8320    0.0000 C   0  0
   22.2430  -11.2440    0.0000 C   0  0
   21.5290  -10.8320    0.0000 O   0  0
    5.8100  -14.9570    0.0000 C   0  0
    6.5250  -14.5440    0.0000 C   0  0
    7.2400  -14.9570    0.0000 C   0  0
    7.9540  -14.5440    0.0000 C   0  0
    8.6680  -14.9570    0.0000 C   0  0
    9.3830  -14.5440    0.0000 C   0  0
   10.0970  -14.9570    0.0000 C   0  0
   10.8120  -14.5440    0.0000 C   0  0
   10.8120  -13.7200    0.0000 C   0  0
   11.5260  -13.3070    0.0000 C   0  0
   12.2410  -13.7200    0.0000 C   0  0
   12.9550  -13.3070    0.0000 C   0  0
   13.6700  -13.7200    0.0000 C   0  0
   14.3840  -13.3070    0.0000 C   0  0
   15.0990  -13.7200    0.0000 C   0  0
   15.8130  -13.3070    0.0000 C   0  0
   16.5280  -13.7200    0.0000 C   0  0
   17.2420  -13.3070    0.0000 C   0  0
   17.9570  -13.7200    0.0000 C   0  0
   18.6710  -13.3070    0.0000 C   0  0
   19.3860  -13.7200    0.0000 C   0  0
   20.1000  -13.3070    0.0000 C   0  0
   20.1000  -12.4820    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Source_Id>
HMDB08743

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15416

> <Molecular_Formula>
C52H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   23.3500  -12.8620    0.0000 C   0  0
   22.6350  -12.4500    0.0000 C   0  0  1  0  0  0
   22.6350  -11.6250    0.0000 C   0  0
   24.0640  -12.4500    0.0000 O   0  0
   23.3500  -11.2120    0.0000 O   0  0
   21.9210  -12.8620    0.0000 O   0  0
   24.7790  -12.8620    0.0000 P   0  0
   24.3660  -13.5770    0.0000 O   0  0
   25.1910  -12.1480    0.0000 O   0  5
   25.4930  -13.2750    0.0000 O   0  0
   26.2080  -12.8620    0.0000 C   0  0
   26.9220  -13.2750    0.0000 C   0  0
   27.6370  -12.8620    0.0000 N   0  3
   28.0490  -13.5770    0.0000 C   0  0
   28.3510  -12.4500    0.0000 C   0  0
   27.2240  -12.1480    0.0000 C   0  0
   17.6340   -8.7370    0.0000 C   0  0
   18.3480   -9.1500    0.0000 C   0  0
   19.0630   -8.7370    0.0000 C   0  0
   19.7770   -9.1500    0.0000 C   0  0
   19.7770   -9.9750    0.0000 C   0  0
   20.4920  -10.3870    0.0000 C   0  0
   21.2060   -9.9750    0.0000 C   0  0
   21.2060   -9.1500    0.0000 C   0  0
   20.4920   -8.7370    0.0000 C   0  0
   20.4920   -7.9120    0.0000 C   0  0
   21.2060   -7.5000    0.0000 C   0  0
   21.2060   -6.6750    0.0000 C   0  0
   21.9210   -6.2620    0.0000 C   0  0
   22.6350   -6.6750    0.0000 C   0  0
   23.3500   -6.2620    0.0000 C   0  0
   24.0640   -6.6750    0.0000 C   0  0
   24.0640   -7.5000    0.0000 C   0  0
   24.7790   -7.9120    0.0000 C   0  0
   24.7790   -8.7370    0.0000 C   0  0
   24.0640   -9.1500    0.0000 C   0  0
   24.0640   -9.9750    0.0000 C   0  0
   23.3500  -10.3870    0.0000 C   0  0
   22.6350   -9.9750    0.0000 O   0  0
    9.0600  -10.3870    0.0000 C   0  0
    9.0600  -11.2120    0.0000 C   0  0
    9.7750  -11.6250    0.0000 C   0  0
    9.7750  -12.4500    0.0000 C   0  0
   10.4890  -12.8620    0.0000 C   0  0
   10.4890  -13.6870    0.0000 C   0  0
   11.2040  -14.1000    0.0000 C   0  0
   11.9180  -13.6870    0.0000 C   0  0
   12.6330  -14.1000    0.0000 C   0  0
   13.3470  -13.6870    0.0000 C   0  0
   13.3470  -12.8620    0.0000 C   0  0
   14.0620  -12.4500    0.0000 C   0  0
   14.7760  -12.8620    0.0000 C   0  0
   15.4910  -12.4500    0.0000 C   0  0
   16.2050  -12.8620    0.0000 C   0  0
   16.9200  -12.4500    0.0000 C   0  0
   17.6340  -12.8620    0.0000 C   0  0
   18.3480  -12.4500    0.0000 C   0  0
   19.0630  -12.8620    0.0000 C   0  0
   19.7770  -12.4500    0.0000 C   0  0
   20.4920  -12.8620    0.0000 C   0  0
   21.2060  -12.4500    0.0000 C   0  0
   21.2060  -11.6250    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08744

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15417

> <Molecular_Formula>
C52H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.624756

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   19.3660  -10.8120    0.0000 C   0  0
   18.6520  -10.4000    0.0000 C   0  0  1  0  0  0
   18.6520   -9.5750    0.0000 C   0  0
   20.0810  -10.4000    0.0000 O   0  0
   19.3660   -9.1620    0.0000 O   0  0
   17.9380  -10.8120    0.0000 O   0  0
   20.7950  -10.8120    0.0000 P   0  0
   21.2080  -10.0980    0.0000 O   0  0
   20.3830  -11.5270    0.0000 O   0  5
   21.5100  -11.2250    0.0000 O   0  0
   22.2240  -10.8120    0.0000 C   0  0
   22.9390  -11.2250    0.0000 C   0  0
   23.6530  -10.8120    0.0000 N   0  3
   24.0660  -11.5270    0.0000 C   0  0
   24.3680  -10.4000    0.0000 C   0  0
   23.2410  -10.0980    0.0000 C   0  0
   13.6510   -6.6870    0.0000 C   0  0
   14.3650   -7.1000    0.0000 C   0  0
   15.0800   -6.6870    0.0000 C   0  0
   15.7940   -7.1000    0.0000 C   0  0
   15.7940   -7.9250    0.0000 C   0  0
   16.5090   -8.3370    0.0000 C   0  0
   17.2230   -7.9250    0.0000 C   0  0
   17.2230   -7.1000    0.0000 C   0  0
   16.5090   -6.6870    0.0000 C   0  0
   16.5090   -5.8620    0.0000 C   0  0
   17.2230   -5.4500    0.0000 C   0  0
   17.2230   -4.6250    0.0000 C   0  0
   17.9380   -4.2120    0.0000 C   0  0
   18.6520   -4.6250    0.0000 C   0  0
   19.3660   -4.2120    0.0000 C   0  0
   20.0810   -4.6250    0.0000 C   0  0
   20.0810   -5.4500    0.0000 C   0  0
   20.7950   -5.8620    0.0000 C   0  0
   20.7950   -6.6870    0.0000 C   0  0
   20.0810   -7.1000    0.0000 C   0  0
   20.0810   -7.9250    0.0000 C   0  0
   19.3660   -8.3370    0.0000 C   0  0
   18.6520   -7.9250    0.0000 O   0  0
   12.9360  -12.0500    0.0000 C   0  0
   13.6510  -11.6370    0.0000 C   0  0
   14.3650  -12.0500    0.0000 C   0  0
   14.3650  -12.8750    0.0000 C   0  0
   15.0800  -13.2870    0.0000 C   0  0
   15.0800  -14.1120    0.0000 C   0  0
   14.3650  -14.5250    0.0000 C   0  0
   13.6510  -14.1120    0.0000 C   0  0
   12.9360  -14.5250    0.0000 C   0  0
   12.2220  -14.1120    0.0000 C   0  0
   12.2220  -13.2870    0.0000 C   0  0
   11.5070  -12.8750    0.0000 C   0  0
   11.5070  -12.0500    0.0000 C   0  0
   12.2220  -11.6370    0.0000 C   0  0
   12.2220  -10.8120    0.0000 C   0  0
   12.9360  -10.4000    0.0000 C   0  0
   13.6510  -10.8120    0.0000 C   0  0
   14.3650  -10.4000    0.0000 C   0  0
   15.0800  -10.8120    0.0000 C   0  0
   15.7940  -10.4000    0.0000 C   0  0
   16.5090  -10.8120    0.0000 C   0  0
   17.2230  -10.4000    0.0000 C   0  0
   17.2230   -9.5750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08745

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15418

> <Molecular_Formula>
C52H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.593456

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   19.8150   -8.2800    0.0000 C   0  0
   19.1010   -7.8670    0.0000 C   0  0  1  0  0  0
   18.3860   -8.2800    0.0000 C   0  0
   20.5300   -7.8670    0.0000 O   0  0
   17.6720   -7.8670    0.0000 O   0  0
   19.1010   -7.0420    0.0000 O   0  0
   21.2440   -8.2800    0.0000 P   0  0
   21.6570   -7.5650    0.0000 O   0  0
   20.8320   -8.9940    0.0000 O   0  5
   21.9590   -8.6920    0.0000 O   0  0
   22.6730   -8.2800    0.0000 C   0  0
   23.3880   -8.6920    0.0000 C   0  0
   24.1020   -8.2800    0.0000 N   0  3
   24.5150   -8.9940    0.0000 C   0  0
   24.8170   -7.8670    0.0000 C   0  0
   23.6900   -7.5650    0.0000 C   0  0
   18.3860  -14.0550    0.0000 C   0  0
   18.3860  -13.2300    0.0000 C   0  0
   17.6720  -12.8170    0.0000 C   0  0
   17.6720  -11.9920    0.0000 C   0  0
   18.3860  -11.5800    0.0000 C   0  0
   18.3860  -10.7550    0.0000 C   0  0
   17.6720  -10.3420    0.0000 C   0  0
   16.9570  -10.7550    0.0000 C   0  0
   16.9570  -11.5800    0.0000 C   0  0
   16.2430  -11.9920    0.0000 C   0  0
   15.5280  -11.5800    0.0000 C   0  0
   14.8140  -11.9920    0.0000 C   0  0
   14.1000  -11.5800    0.0000 C   0  0
   14.1000  -10.7550    0.0000 C   0  0
   13.3850  -10.3420    0.0000 C   0  0
   13.3850   -9.5170    0.0000 C   0  0
   14.1000   -9.1050    0.0000 C   0  0
   14.1000   -8.2800    0.0000 C   0  0
   14.8140   -7.8670    0.0000 C   0  0
   15.5280   -8.2800    0.0000 C   0  0
   16.2430   -7.8670    0.0000 C   0  0
   16.9570   -8.2800    0.0000 C   0  0
   16.9570   -9.1050    0.0000 O   0  0
   21.9590    0.3830    0.0000 C   0  0
   21.2440    0.7950    0.0000 C   0  0
   20.5300    0.3830    0.0000 C   0  0
   19.8150    0.7950    0.0000 C   0  0
   19.1010    0.3830    0.0000 C   0  0
   18.3860    0.7950    0.0000 C   0  0
   17.6720    0.3830    0.0000 C   0  0
   17.6720   -0.4420    0.0000 C   0  0
   18.3860   -0.8550    0.0000 C   0  0
   18.3860   -1.6800    0.0000 C   0  0
   17.6720   -2.0920    0.0000 C   0  0
   17.6720   -2.9170    0.0000 C   0  0
   16.9570   -3.3300    0.0000 C   0  0
   16.2430   -2.9170    0.0000 C   0  0
   15.5280   -3.3300    0.0000 C   0  0
   15.5280   -4.1550    0.0000 C   0  0
   16.2430   -4.5670    0.0000 C   0  0
   16.9570   -4.1550    0.0000 C   0  0
   17.6720   -4.5670    0.0000 C   0  0
   17.6720   -5.3920    0.0000 C   0  0
   18.3860   -5.8050    0.0000 C   0  0
   18.3860   -6.6300    0.0000 C   0  0
   17.6720   -7.0420    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08746

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15419

> <Molecular_Formula>
C52H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.577806

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   21.8770  -11.7930    0.0000 C   0  0
   21.1630  -11.3800    0.0000 C   0  0  1  0  0  0
   21.1630  -10.5550    0.0000 C   0  0
   22.5920  -11.3800    0.0000 O   0  0
   21.8770  -10.1430    0.0000 O   0  0
   20.4480  -11.7930    0.0000 O   0  0
   23.3060  -11.7930    0.0000 P   0  0
   23.7190  -11.0780    0.0000 O   0  0
   22.8940  -12.5070    0.0000 O   0  5
   24.0210  -12.2050    0.0000 O   0  0
   24.7350  -11.7930    0.0000 C   0  0
   25.4500  -12.2050    0.0000 C   0  0
   26.1640  -11.7930    0.0000 N   0  3
   26.5770  -12.5070    0.0000 C   0  0
   26.8790  -11.3800    0.0000 C   0  0
   25.7520  -11.0780    0.0000 C   0  0
   20.4480   -0.2430    0.0000 C   0  0
   21.1630   -0.6550    0.0000 C   0  0
   21.8770   -0.2430    0.0000 C   0  0
   22.5920   -0.6550    0.0000 C   0  0
   22.5920   -1.4800    0.0000 C   0  0
   23.3060   -1.8930    0.0000 C   0  0
   23.3060   -2.7180    0.0000 C   0  0
   22.5920   -3.1300    0.0000 C   0  0
   21.8770   -2.7180    0.0000 C   0  0
   21.1630   -3.1300    0.0000 C   0  0
   21.1630   -3.9550    0.0000 C   0  0
   20.4480   -4.3680    0.0000 C   0  0
   20.4480   -5.1930    0.0000 C   0  0
   21.1630   -5.6050    0.0000 C   0  0
   21.8770   -5.1930    0.0000 C   0  0
   22.5920   -5.6050    0.0000 C   0  0
   22.5920   -6.4300    0.0000 C   0  0
   23.3060   -6.8430    0.0000 C   0  0
   23.3060   -7.6680    0.0000 C   0  0
   22.5920   -8.0800    0.0000 C   0  0
   22.5920   -8.9050    0.0000 C   0  0
   21.8770   -9.3180    0.0000 C   0  0
   21.1630   -8.9050    0.0000 O   0  0
    9.7310  -15.5050    0.0000 C   0  0
   10.4460  -15.0930    0.0000 C   0  0
   10.4460  -14.2680    0.0000 C   0  0
   11.1600  -13.8550    0.0000 C   0  0
   11.8750  -14.2680    0.0000 C   0  0
   11.8750  -15.0930    0.0000 C   0  0
   12.5890  -15.5050    0.0000 C   0  0
   13.3040  -15.0930    0.0000 C   0  0
   14.0180  -15.5050    0.0000 C   0  0
   14.7330  -15.0930    0.0000 C   0  0
   14.7330  -14.2680    0.0000 C   0  0
   14.0180  -13.8550    0.0000 C   0  0
   14.0180  -13.0300    0.0000 C   0  0
   14.7330  -12.6180    0.0000 C   0  0
   14.7330  -11.7930    0.0000 C   0  0
   15.4470  -11.3800    0.0000 C   0  0
   16.1620  -11.7930    0.0000 C   0  0
   16.8760  -11.3800    0.0000 C   0  0
   17.5910  -11.7930    0.0000 C   0  0
   18.3050  -11.3800    0.0000 C   0  0
   19.0200  -11.7930    0.0000 C   0  0
   19.7340  -11.3800    0.0000 C   0  0
   19.7340  -10.5550    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08747

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15420

> <Molecular_Formula>
C52H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.577806

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   19.1840   -8.0420    0.0000 C   0  0
   18.4700   -7.6300    0.0000 C   0  0  1  0  0  0
   17.7550   -8.0420    0.0000 C   0  0
   19.8980   -7.6300    0.0000 O   0  0
   17.0400   -7.6300    0.0000 O   0  0
   18.4700   -6.8050    0.0000 O   0  0
   20.6130   -8.0420    0.0000 P   0  0
   21.0250   -7.3280    0.0000 O   0  0
   20.2000   -8.7570    0.0000 O   0  5
   21.3270   -8.4550    0.0000 O   0  0
   22.0420   -8.0420    0.0000 C   0  0
   22.7560   -8.4550    0.0000 C   0  0
   23.4710   -8.0420    0.0000 N   0  3
   23.8830   -8.7570    0.0000 C   0  0
   24.1850   -7.6300    0.0000 C   0  0
   23.0580   -7.3280    0.0000 C   0  0
   17.7550  -13.8170    0.0000 C   0  0
   17.7550  -12.9920    0.0000 C   0  0
   17.0400  -12.5800    0.0000 C   0  0
   17.0400  -11.7550    0.0000 C   0  0
   17.7550  -11.3420    0.0000 C   0  0
   17.7550  -10.5170    0.0000 C   0  0
   17.0400  -10.1050    0.0000 C   0  0
   16.3260  -10.5170    0.0000 C   0  0
   16.3260  -11.3420    0.0000 C   0  0
   15.6120  -11.7550    0.0000 C   0  0
   14.8970  -11.3420    0.0000 C   0  0
   14.1830  -11.7550    0.0000 C   0  0
   13.4680  -11.3420    0.0000 C   0  0
   13.4680  -10.5170    0.0000 C   0  0
   12.7540  -10.1050    0.0000 C   0  0
   12.7540   -9.2800    0.0000 C   0  0
   13.4680   -8.8670    0.0000 C   0  0
   13.4680   -8.0420    0.0000 C   0  0
   14.1830   -7.6300    0.0000 C   0  0
   14.8970   -8.0420    0.0000 C   0  0
   15.6120   -7.6300    0.0000 C   0  0
   16.3260   -8.0420    0.0000 C   0  0
   16.3260   -8.8670    0.0000 O   0  0
   20.6130   -0.6170    0.0000 C   0  0
   19.8980   -0.2050    0.0000 C   0  0
   19.1840   -0.6170    0.0000 C   0  0
   18.4700   -0.2050    0.0000 C   0  0
   18.4700    0.6200    0.0000 C   0  0
   17.7550    1.0330    0.0000 C   0  0
   17.0400    0.6200    0.0000 C   0  0
   17.0400   -0.2050    0.0000 C   0  0
   17.7550   -0.6170    0.0000 C   0  0
   17.7550   -1.4420    0.0000 C   0  0
   17.0400   -1.8550    0.0000 C   0  0
   17.0400   -2.6800    0.0000 C   0  0
   16.3260   -3.0920    0.0000 C   0  0
   15.6120   -2.6800    0.0000 C   0  0
   14.8970   -3.0920    0.0000 C   0  0
   14.8970   -3.9170    0.0000 C   0  0
   15.6120   -4.3300    0.0000 C   0  0
   16.3260   -3.9170    0.0000 C   0  0
   17.0400   -4.3300    0.0000 C   0  0
   17.0400   -5.1550    0.0000 C   0  0
   17.7550   -5.5670    0.0000 C   0  0
   17.7550   -6.3920    0.0000 C   0  0
   17.0400   -6.8050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01011119

> <Source_Id>
HMDB08748
LMGP01011119

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15421

> <Molecular_Formula>
C52H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.562156

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   24.9480    0.4970    0.0000 C   0  0
   24.2340    0.0840    0.0000 C   0  0  1  0  0  0
   24.2340   -0.7410    0.0000 C   0  0
   25.6630    0.0840    0.0000 O   0  0
   23.5200   -1.1530    0.0000 O   0  0
   23.5200    0.4970    0.0000 O   0  0
   26.3770    0.4970    0.0000 P   0  0
   26.7900   -0.2180    0.0000 O   0  0
   25.9650    1.2110    0.0000 O   0  5
   27.0920    0.9090    0.0000 O   0  0
   27.8060    0.4970    0.0000 C   0  0
   28.5210    0.9090    0.0000 C   0  0
   29.2350    0.4970    0.0000 N   0  3
   29.6480    1.2110    0.0000 C   0  0
   29.9500    0.0840    0.0000 C   0  0
   28.8230   -0.2180    0.0000 C   0  0
   19.2330   -8.5780    0.0000 C   0  0
   19.9470   -8.1660    0.0000 C   0  0
   19.9470   -7.3410    0.0000 C   0  0
   20.6620   -6.9280    0.0000 C   0  0
   21.3760   -7.3410    0.0000 C   0  0
   22.0910   -6.9280    0.0000 C   0  0
   22.8050   -7.3410    0.0000 C   0  0
   22.8050   -8.1660    0.0000 C   0  0
   23.5200   -8.5780    0.0000 C   0  0
   24.2340   -8.1660    0.0000 C   0  0
   24.2340   -7.3410    0.0000 C   0  0
   24.9480   -6.9280    0.0000 C   0  0
   24.9480   -6.1030    0.0000 C   0  0
   24.2340   -5.6910    0.0000 C   0  0
   23.5200   -6.1030    0.0000 C   0  0
   22.8050   -5.6910    0.0000 C   0  0
   22.8050   -4.8660    0.0000 C   0  0
   22.0910   -4.4530    0.0000 C   0  0
   22.0910   -3.6280    0.0000 C   0  0
   22.8050   -3.2160    0.0000 C   0  0
   22.8050   -2.3910    0.0000 C   0  0
   23.5200   -1.9780    0.0000 C   0  0
   24.2340   -2.3910    0.0000 O   0  0
    6.3720    0.4970    0.0000 C   0  0
    7.0870    0.0840    0.0000 C   0  0
    7.8010    0.4970    0.0000 C   0  0
    8.5160    0.0840    0.0000 C   0  0
    9.2300    0.4970    0.0000 C   0  0
    9.9450    0.0840    0.0000 C   0  0
   10.6590    0.4970    0.0000 C   0  0
   11.3740    0.0840    0.0000 C   0  0
   12.0880    0.4970    0.0000 C   0  0
   12.8020    0.0840    0.0000 C   0  0
   13.5170    0.4970    0.0000 C   0  0
   14.2310    0.0840    0.0000 C   0  0
   14.9460    0.4970    0.0000 C   0  0
   15.6600    0.0840    0.0000 C   0  0
   16.3750    0.4970    0.0000 C   0  0
   17.0890    0.0840    0.0000 C   0  0
   17.8040    0.4970    0.0000 C   0  0
   18.5180    0.0840    0.0000 C   0  0
   19.2330    0.4970    0.0000 C   0  0
   19.9470    0.0840    0.0000 C   0  0
   20.6620    0.4970    0.0000 C   0  0
   21.3760    0.0840    0.0000 C   0  0
   22.0910    0.4970    0.0000 C   0  0
   22.8050    0.0840    0.0000 C   0  0
   22.8050   -0.7410    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0)

> <Source_Id>
HMDB08749

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15422

> <Molecular_Formula>
C54H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.687356

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   20.9880  -14.8920    0.0000 C   0  0
   20.2730  -14.4800    0.0000 C   0  0  1  0  0  0
   20.2730  -13.6550    0.0000 C   0  0
   21.7020  -14.4800    0.0000 O   0  0
   20.9880  -13.2420    0.0000 O   0  0
   19.5590  -14.8920    0.0000 O   0  0
   22.4170  -14.8920    0.0000 P   0  0
   22.8290  -14.1780    0.0000 O   0  0
   22.0040  -15.6070    0.0000 O   0  5
   23.1310  -15.3050    0.0000 O   0  0
   23.8460  -14.8920    0.0000 C   0  0
   24.5600  -15.3050    0.0000 C   0  0
   25.2740  -14.8920    0.0000 N   0  3
   25.6870  -15.6070    0.0000 C   0  0
   25.9890  -14.4800    0.0000 C   0  0
   24.8620  -14.1780    0.0000 C   0  0
   19.5590   -3.3420    0.0000 C   0  0
   20.2730   -3.7550    0.0000 C   0  0
   20.9880   -3.3420    0.0000 C   0  0
   21.7020   -3.7550    0.0000 C   0  0
   21.7020   -4.5800    0.0000 C   0  0
   22.4170   -4.9920    0.0000 C   0  0
   22.4170   -5.8170    0.0000 C   0  0
   21.7020   -6.2300    0.0000 C   0  0
   21.7020   -7.0550    0.0000 C   0  0
   20.9880   -7.4670    0.0000 C   0  0
   20.2730   -7.0550    0.0000 C   0  0
   19.5590   -7.4670    0.0000 C   0  0
   19.5590   -8.2920    0.0000 C   0  0
   20.2730   -8.7050    0.0000 C   0  0
   20.9880   -8.2920    0.0000 C   0  0
   21.7020   -8.7050    0.0000 C   0  0
   21.7020   -9.5300    0.0000 C   0  0
   22.4170   -9.9420    0.0000 C   0  0
   22.4170  -10.7670    0.0000 C   0  0
   21.7020  -11.1800    0.0000 C   0  0
   21.7020  -12.0050    0.0000 C   0  0
   20.9880  -12.4170    0.0000 C   0  0
   20.2730  -12.0050    0.0000 O   0  0
    3.1260  -16.1300    0.0000 C   0  0
    3.8400  -15.7170    0.0000 C   0  0
    4.5550  -16.1300    0.0000 C   0  0
    5.2690  -15.7170    0.0000 C   0  0
    5.9840  -16.1300    0.0000 C   0  0
    6.6980  -15.7170    0.0000 C   0  0
    7.4130  -16.1300    0.0000 C   0  0
    8.1270  -15.7170    0.0000 C   0  0
    8.1270  -14.8920    0.0000 C   0  0
    8.8420  -14.4800    0.0000 C   0  0
    9.5560  -14.8920    0.0000 C   0  0
   10.2710  -14.4800    0.0000 C   0  0
   10.9850  -14.8920    0.0000 C   0  0
   11.7000  -14.4800    0.0000 C   0  0
   12.4140  -14.8920    0.0000 C   0  0
   13.1280  -14.4800    0.0000 C   0  0
   13.8430  -14.8920    0.0000 C   0  0
   14.5570  -14.4800    0.0000 C   0  0
   15.2720  -14.8920    0.0000 C   0  0
   15.9860  -14.4800    0.0000 C   0  0
   16.7010  -14.8920    0.0000 C   0  0
   17.4150  -14.4800    0.0000 C   0  0
   18.1300  -14.8920    0.0000 C   0  0
   18.8440  -14.4800    0.0000 C   0  0
   18.8440  -13.6550    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Source_Id>
HMDB08750

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15423

> <Molecular_Formula>
C54H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.671706

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.6990   -4.9740    0.0000 C   0  0
   16.4130   -4.5610    0.0000 C   0  0
   16.4130   -3.7360    0.0000 C   0  0
   15.6990   -5.7990    0.0000 O   0  0
   17.1280   -3.3240    0.0000 O   0  0
   17.1280   -4.9740    0.0000 O   0  0
   14.9840   -6.2110    0.0000 P   0  0
   15.3970   -6.9260    0.0000 O   0  0
   14.5720   -5.4970    0.0000 O   0  5
   14.2700   -6.6240    0.0000 O   0  0
   14.2700   -7.4490    0.0000 C   0  0
   13.5550   -7.8610    0.0000 C   0  0
   13.5550   -8.6860    0.0000 N   0  3
   12.7300   -8.6860    0.0000 C   0  0
   13.5550   -9.5110    0.0000 C   0  0
   14.3800   -8.6860    0.0000 C   0  0
   11.4120   -0.8490    0.0000 C   0  0
   12.1260   -1.2610    0.0000 C   0  0
   12.8410   -0.8490    0.0000 C   0  0
   13.5550   -1.2610    0.0000 C   0  0
   13.5550   -2.0860    0.0000 C   0  0
   14.2700   -2.4990    0.0000 C   0  0
   14.9840   -2.0860    0.0000 C   0  0
   14.9840   -1.2610    0.0000 C   0  0
   14.2700   -0.8490    0.0000 C   0  0
   14.2700   -0.0240    0.0000 C   0  0
   14.9840    0.3890    0.0000 C   0  0
   14.9840    1.2140    0.0000 C   0  0
   15.6990    1.6260    0.0000 C   0  0
   16.4130    1.2140    0.0000 C   0  0
   17.1280    1.6260    0.0000 C   0  0
   17.8420    1.2140    0.0000 C   0  0
   17.8420    0.3890    0.0000 C   0  0
   18.5560   -0.0240    0.0000 C   0  0
   18.5560   -0.8490    0.0000 C   0  0
   17.8420   -1.2610    0.0000 C   0  0
   17.8420   -2.0860    0.0000 C   0  0
   17.1280   -2.4990    0.0000 C   0  0
   16.4130   -2.0860    0.0000 O   0  0
   17.1280   -5.7990    0.0000 C   0  0
   17.8420   -6.2110    0.0000 C   0  0
   18.5560   -5.7990    0.0000 C   0  0
   19.2710   -6.2110    0.0000 C   0  0
   19.9850   -5.7990    0.0000 C   0  0
   20.7000   -6.2110    0.0000 C   0  0
   21.4140   -5.7990    0.0000 C   0  0
   22.1290   -6.2110    0.0000 C   0  0
   22.8430   -5.7990    0.0000 C   0  0
   23.5580   -6.2110    0.0000 C   0  0
   24.2720   -5.7990    0.0000 C   0  0
   24.9870   -6.2110    0.0000 C   0  0
   25.7010   -5.7990    0.0000 C   0  0
   26.4160   -6.2110    0.0000 C   0  0
   27.1300   -5.7990    0.0000 C   0  0
   27.8450   -6.2110    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Source_Id>
HMDB08751

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15424

> <Molecular_Formula>
C46H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.567241

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.9150   -5.3010    0.0000 C   0  0
   17.6290   -4.8880    0.0000 C   0  0
   17.6290   -4.0630    0.0000 C   0  0
   16.9150   -6.1260    0.0000 O   0  0
   18.3440   -3.6510    0.0000 O   0  0
   18.3440   -5.3010    0.0000 O   0  0
   16.2000   -6.5380    0.0000 P   0  0
   16.6130   -7.2520    0.0000 O   0  0
   15.7880   -5.8240    0.0000 O   0  5
   15.4860   -6.9510    0.0000 O   0  0
   15.4860   -7.7760    0.0000 C   0  0
   14.7710   -8.1880    0.0000 C   0  0
   14.7710   -9.0130    0.0000 N   0  3
   13.9460   -9.0130    0.0000 C   0  0
   14.7710   -9.8380    0.0000 C   0  0
   15.5960   -9.0130    0.0000 C   0  0
   12.6280   -1.1760    0.0000 C   0  0
   13.3420   -1.5880    0.0000 C   0  0
   14.0570   -1.1760    0.0000 C   0  0
   14.7710   -1.5880    0.0000 C   0  0
   14.7710   -2.4130    0.0000 C   0  0
   15.4860   -2.8260    0.0000 C   0  0
   16.2000   -2.4130    0.0000 C   0  0
   16.2000   -1.5880    0.0000 C   0  0
   15.4860   -1.1760    0.0000 C   0  0
   15.4860   -0.3510    0.0000 C   0  0
   16.2000    0.0620    0.0000 C   0  0
   16.2000    0.8870    0.0000 C   0  0
   16.9150    1.2990    0.0000 C   0  0
   17.6290    0.8870    0.0000 C   0  0
   18.3440    1.2990    0.0000 C   0  0
   19.0580    0.8870    0.0000 C   0  0
   19.0580    0.0620    0.0000 C   0  0
   19.7730   -0.3510    0.0000 C   0  0
   19.7730   -1.1760    0.0000 C   0  0
   19.0580   -1.5880    0.0000 C   0  0
   19.0580   -2.4130    0.0000 C   0  0
   18.3440   -2.8260    0.0000 C   0  0
   17.6290   -2.4130    0.0000 O   0  0
   18.3440   -6.1260    0.0000 C   0  0
   19.0580   -6.5380    0.0000 C   0  0
   19.7730   -6.1260    0.0000 C   0  0
   20.4870   -6.5380    0.0000 C   0  0
   21.2020   -6.1260    0.0000 C   0  0
   21.9160   -6.5380    0.0000 C   0  0
   22.6310   -6.1260    0.0000 C   0  0
   23.3450   -6.5380    0.0000 C   0  0
   24.0600   -6.1260    0.0000 C   0  0
   24.7740   -6.5380    0.0000 C   0  0
   25.4880   -6.1260    0.0000 C   0  0
   26.2030   -6.5380    0.0000 C   0  0
   26.9170   -6.1260    0.0000 C   0  0
   27.6320   -6.5380    0.0000 C   0  0
   28.3460   -6.1260    0.0000 C   0  0
   29.0610   -6.5380    0.0000 C   0  0
   29.7750   -6.1260    0.0000 C   0  0
   30.4900   -6.5380    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Source_Id>
HMDB08752

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15425

> <Molecular_Formula>
C48H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.598541

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.9820   -7.7680    0.0000 C   0  0
   18.2680   -7.3550    0.0000 C   0  0
   17.5530   -7.7680    0.0000 C   0  0
   19.6970   -7.3550    0.0000 O   0  0
   16.8390   -7.3550    0.0000 O   0  0
   18.2680   -6.5300    0.0000 O   0  0
   20.4110   -7.7680    0.0000 P   0  0
   20.8240   -7.0530    0.0000 O   0  0
   19.9990   -8.4820    0.0000 O   0  5
   21.1260   -8.1800    0.0000 O   0  0
   21.8400   -7.7680    0.0000 C   0  0
   22.5550   -8.1800    0.0000 C   0  0
   23.2690   -7.7680    0.0000 N   0  3
   23.6820   -8.4820    0.0000 C   0  0
   23.9840   -7.3550    0.0000 C   0  0
   22.8570   -7.0530    0.0000 C   0  0
   17.5530  -13.5430    0.0000 C   0  0
   17.5530  -12.7180    0.0000 C   0  0
   16.8390  -12.3050    0.0000 C   0  0
   16.8390  -11.4800    0.0000 C   0  0
   17.5530  -11.0680    0.0000 C   0  0
   17.5530  -10.2430    0.0000 C   0  0
   16.8390   -9.8300    0.0000 C   0  0
   16.1250  -10.2430    0.0000 C   0  0
   16.1250  -11.0680    0.0000 C   0  0
   15.4100  -11.4800    0.0000 C   0  0
   14.6960  -11.0680    0.0000 C   0  0
   13.9810  -11.4800    0.0000 C   0  0
   13.2670  -11.0680    0.0000 C   0  0
   13.2670  -10.2430    0.0000 C   0  0
   12.5520   -9.8300    0.0000 C   0  0
   12.5520   -9.0050    0.0000 C   0  0
   13.2670   -8.5930    0.0000 C   0  0
   13.2670   -7.7680    0.0000 C   0  0
   13.9810   -7.3550    0.0000 C   0  0
   14.6960   -7.7680    0.0000 C   0  0
   15.4100   -7.3550    0.0000 C   0  0
   16.1250   -7.7680    0.0000 C   0  0
   16.1250   -8.5930    0.0000 O   0  0
   17.5530   -6.1180    0.0000 C   0  0
   17.5530   -5.2930    0.0000 C   0  0
   18.2680   -4.8800    0.0000 C   0  0
   18.2680   -4.0550    0.0000 C   0  0
   18.9820   -3.6430    0.0000 C   0  0
   18.9820   -2.8180    0.0000 C   0  0
   19.6970   -2.4050    0.0000 C   0  0
   19.6970   -1.5800    0.0000 C   0  0
   20.4110   -1.1680    0.0000 C   0  0
   20.4110   -0.3430    0.0000 C   0  0
   21.1260    0.0700    0.0000 C   0  0
   21.1260    0.8950    0.0000 C   0  0
   20.4110    1.3070    0.0000 C   0  0
   20.4110    2.1320    0.0000 C   0  0
   19.6970    2.5450    0.0000 C   0  0
   19.6970    3.3700    0.0000 C   0  0
   18.9820    3.7820    0.0000 C   0  0
   18.9820    4.6070    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Source_Id>
HMDB08753

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15426

> <Molecular_Formula>
C48H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.582891

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.7160   -7.7400    0.0000 C   0  0
   19.0010   -7.3280    0.0000 C   0  0
   18.2870   -7.7400    0.0000 C   0  0
   20.4300   -7.3280    0.0000 O   0  0
   17.5720   -7.3280    0.0000 O   0  0
   19.0010   -6.5030    0.0000 O   0  0
   21.1450   -7.7400    0.0000 P   0  0
   21.5570   -7.0260    0.0000 O   0  0
   20.7320   -8.4550    0.0000 O   0  5
   21.8590   -8.1530    0.0000 O   0  0
   22.5740   -7.7400    0.0000 C   0  0
   23.2880   -8.1530    0.0000 C   0  0
   24.0030   -7.7400    0.0000 N   0  3
   24.4150   -8.4550    0.0000 C   0  0
   24.7170   -7.3280    0.0000 C   0  0
   23.5900   -7.0260    0.0000 C   0  0
   18.2870  -13.5150    0.0000 C   0  0
   18.2870  -12.6900    0.0000 C   0  0
   17.5720  -12.2780    0.0000 C   0  0
   17.5720  -11.4530    0.0000 C   0  0
   18.2870  -11.0400    0.0000 C   0  0
   18.2870  -10.2150    0.0000 C   0  0
   17.5720   -9.8030    0.0000 C   0  0
   16.8580  -10.2150    0.0000 C   0  0
   16.8580  -11.0400    0.0000 C   0  0
   16.1440  -11.4530    0.0000 C   0  0
   15.4290  -11.0400    0.0000 C   0  0
   14.7150  -11.4530    0.0000 C   0  0
   14.0000  -11.0400    0.0000 C   0  0
   14.0000  -10.2150    0.0000 C   0  0
   13.2860   -9.8030    0.0000 C   0  0
   13.2860   -8.9780    0.0000 C   0  0
   14.0000   -8.5650    0.0000 C   0  0
   14.0000   -7.7400    0.0000 C   0  0
   14.7150   -7.3280    0.0000 C   0  0
   15.4290   -7.7400    0.0000 C   0  0
   16.1440   -7.3280    0.0000 C   0  0
   16.8580   -7.7400    0.0000 C   0  0
   16.8580   -8.5650    0.0000 O   0  0
   18.2870   -6.0900    0.0000 C   0  0
   18.2870   -5.2650    0.0000 C   0  0
   19.0010   -4.8530    0.0000 C   0  0
   19.0010   -4.0280    0.0000 C   0  0
   19.7160   -3.6150    0.0000 C   0  0
   19.7160   -2.7900    0.0000 C   0  0
   20.4300   -2.3780    0.0000 C   0  0
   20.4300   -1.5530    0.0000 C   0  0
   21.1450   -1.1400    0.0000 C   0  0
   21.1450   -0.3150    0.0000 C   0  0
   20.4300    0.0970    0.0000 C   0  0
   20.4300    0.9220    0.0000 C   0  0
   19.7160    1.3350    0.0000 C   0  0
   19.7160    2.1600    0.0000 C   0  0
   19.0010    2.5720    0.0000 C   0  0
   19.0010    3.3970    0.0000 C   0  0
   18.2870    3.8100    0.0000 C   0  0
   18.2870    4.6350    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 38  1  0
  6 40  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Source_Id>
HMDB08754

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15427

> <Molecular_Formula>
C48H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.582891

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   43.9900  -16.5650    0.0000 C   0  0
   43.9900  -17.3900    0.0000 C   0  0  1  0  0  0
   43.2750  -17.8020    0.0000 C   0  0
   44.7040  -16.1520    0.0000 O   0  0
   42.5600  -17.3900    0.0000 O   0  0
   44.7040  -17.8020    0.0000 O   0  0
   44.7040  -15.3270    0.0000 P   0  0
   43.8790  -15.3270    0.0000 O   0  0
   45.5290  -15.3270    0.0000 O   0  5
   44.7040  -14.5020    0.0000 O   0  0
   45.4180  -14.0900    0.0000 C   0  0
   45.4180  -13.2650    0.0000 C   0  0
   46.1330  -12.8520    0.0000 N   0  3
   46.5450  -13.5670    0.0000 C   0  0
   45.7200  -12.1380    0.0000 C   0  0
   46.8470  -12.4400    0.0000 C   0  0
   25.4130  -17.3900    0.0000 C   0  0
   26.1280  -17.8020    0.0000 C   0  0
   26.8420  -17.3900    0.0000 C   0  0
   27.5570  -17.8020    0.0000 C   0  0
   28.2710  -17.3900    0.0000 C   0  0
   28.9860  -17.8020    0.0000 C   0  0
   29.7000  -17.3900    0.0000 C   0  0
   30.4140  -17.8020    0.0000 C   0  0
   31.1290  -17.3900    0.0000 C   0  0
   31.8440  -17.8020    0.0000 C   0  0
   32.5580  -17.3900    0.0000 C   0  0
   33.2720  -17.8020    0.0000 C   0  0
   33.9870  -17.3900    0.0000 C   0  0
   34.7010  -17.8020    0.0000 C   0  0
   35.4160  -17.3900    0.0000 C   0  0
   36.1300  -17.8020    0.0000 C   0  0
   36.8450  -17.3900    0.0000 C   0  0
   37.5590  -17.8020    0.0000 C   0  0
   38.2740  -17.3900    0.0000 C   0  0
   38.9880  -17.8020    0.0000 C   0  0
   39.7030  -17.3900    0.0000 C   0  0
   40.4170  -17.8020    0.0000 C   0  0
   41.1320  -17.3900    0.0000 C   0  0
   41.8460  -17.8020    0.0000 C   0  0
   41.8460  -18.6270    0.0000 O   0  0
   54.7070  -17.8020    0.0000 C   0  0
   53.9920  -17.3900    0.0000 C   0  0
   53.2780  -17.8020    0.0000 C   0  0
   52.5630  -17.3900    0.0000 C   0  0
   51.8490  -17.8020    0.0000 C   0  0
   51.1340  -17.3900    0.0000 C   0  0
   50.4200  -17.8020    0.0000 C   0  0
   49.7050  -17.3900    0.0000 C   0  0
   48.9910  -17.8020    0.0000 C   0  0
   48.2760  -17.3900    0.0000 C   0  0
   47.5620  -17.8020    0.0000 C   0  0
   46.8470  -17.3900    0.0000 C   0  0
   46.1330  -17.8020    0.0000 C   0  0
   45.4180  -17.3900    0.0000 C   0  0
   45.4180  -16.5650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/14:0)

> <Source_Id>
HMDB08755

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15428

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   45.1310   -4.8650    0.0000 C   0  0
   45.1310   -4.0400    0.0000 C   0  0  1  0  0  0
   44.4170   -3.6280    0.0000 C   0  0
   44.4170   -5.2780    0.0000 O   0  0
   43.7020   -4.0400    0.0000 O   0  0
   45.8460   -3.6280    0.0000 O   0  0
   44.4170   -6.1030    0.0000 P   0  0
   45.2420   -6.1030    0.0000 O   0  0
   43.5920   -6.1030    0.0000 O   0  5
   44.4170   -6.9280    0.0000 O   0  0
   43.7020   -7.3400    0.0000 C   0  0
   43.7020   -8.1650    0.0000 C   0  0
   42.9880   -8.5780    0.0000 N   0  3
   42.5750   -7.8630    0.0000 C   0  0
   43.4000   -9.2920    0.0000 C   0  0
   42.2730   -8.9900    0.0000 C   0  0
   26.5550   -4.0400    0.0000 C   0  0
   27.2690   -3.6280    0.0000 C   0  0
   27.9840   -4.0400    0.0000 C   0  0
   28.6980   -3.6280    0.0000 C   0  0
   29.4130   -4.0400    0.0000 C   0  0
   30.1270   -3.6280    0.0000 C   0  0
   30.8420   -4.0400    0.0000 C   0  0
   31.5560   -3.6280    0.0000 C   0  0
   32.2710   -4.0400    0.0000 C   0  0
   32.9850   -3.6280    0.0000 C   0  0
   33.7000   -4.0400    0.0000 C   0  0
   34.4140   -3.6280    0.0000 C   0  0
   35.1280   -4.0400    0.0000 C   0  0
   35.8430   -3.6280    0.0000 C   0  0
   36.5580   -4.0400    0.0000 C   0  0
   37.2720   -3.6280    0.0000 C   0  0
   37.9860   -4.0400    0.0000 C   0  0
   38.7010   -3.6280    0.0000 C   0  0
   39.4150   -4.0400    0.0000 C   0  0
   40.1300   -3.6280    0.0000 C   0  0
   40.8440   -4.0400    0.0000 C   0  0
   41.5590   -3.6280    0.0000 C   0  0
   42.2730   -4.0400    0.0000 C   0  0
   42.9880   -3.6280    0.0000 C   0  0
   42.9880   -2.8030    0.0000 O   0  0
   51.5610   -1.1530    0.0000 C   0  0
   52.2760   -1.5650    0.0000 C   0  0
   52.2760   -2.3900    0.0000 C   0  0
   52.9900   -2.8030    0.0000 C   0  0
   52.9900   -3.6280    0.0000 C   0  0
   52.2760   -4.0400    0.0000 C   0  0
   51.5610   -3.6280    0.0000 C   0  0
   50.8470   -4.0400    0.0000 C   0  0
   50.1320   -3.6280    0.0000 C   0  0
   49.4180   -4.0400    0.0000 C   0  0
   48.7040   -3.6280    0.0000 C   0  0
   47.9890   -4.0400    0.0000 C   0  0
   47.2740   -3.6280    0.0000 C   0  0
   46.5600   -4.0400    0.0000 C   0  0
   46.5600   -4.8650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/14:1(9Z))

> <Source_Id>
HMDB08756

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15429

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   45.8250   -2.0940    0.0000 C   0  0
   45.4340   -1.3680    0.0000 C   0  0  1  0  0  0
   44.7080   -1.7590    0.0000 C   0  0
   45.3920   -2.7960    0.0000 O   0  0
   44.0050   -1.3260    0.0000 O   0  0
   46.1600   -0.9760    0.0000 O   0  0
   45.7840   -3.5220    0.0000 P   0  0
   46.5100   -3.1300    0.0000 O   0  0
   45.0580   -3.9140    0.0000 O   0  5
   46.1760   -4.2480    0.0000 O   0  0
   45.7430   -4.9500    0.0000 C   0  0
   46.1340   -5.6760    0.0000 C   0  0
   45.7020   -6.3790    0.0000 N   0  3
   44.9990   -5.9460    0.0000 C   0  0
   46.4040   -6.8120    0.0000 C   0  0
   45.2690   -7.0810    0.0000 C   0  0
   26.8650   -0.8320    0.0000 C   0  0
   27.5670   -1.2650    0.0000 C   0  0
   28.2930   -0.8730    0.0000 C   0  0
   28.9960   -1.3060    0.0000 C   0  0
   29.7220   -0.9140    0.0000 C   0  0
   30.4240   -1.3470    0.0000 C   0  0
   31.1500   -0.9550    0.0000 C   0  0
   31.8520   -1.3880    0.0000 C   0  0
   32.5780   -0.9970    0.0000 C   0  0
   33.2810   -1.4300    0.0000 C   0  0
   34.0070   -1.0380    0.0000 C   0  0
   34.7090   -1.4710    0.0000 C   0  0
   35.4350   -1.0790    0.0000 C   0  0
   36.1370   -1.5120    0.0000 C   0  0
   36.8630   -1.1200    0.0000 C   0  0
   37.5660   -1.5530    0.0000 C   0  0
   38.2920   -1.1620    0.0000 C   0  0
   38.9940   -1.5940    0.0000 C   0  0
   39.7200   -1.2030    0.0000 C   0  0
   40.4220   -1.6360    0.0000 C   0  0
   41.1480   -1.2440    0.0000 C   0  0
   41.8510   -1.6770    0.0000 C   0  0
   42.5770   -1.2850    0.0000 C   0  0
   43.2790   -1.7180    0.0000 C   0  0
   43.2550   -2.5430    0.0000 O   0  0
   56.8600   -1.6980    0.0000 C   0  0
   56.1580   -1.2650    0.0000 C   0  0
   55.4320   -1.6560    0.0000 C   0  0
   54.7300   -1.2230    0.0000 C   0  0
   54.0040   -1.6150    0.0000 C   0  0
   53.3010   -1.1820    0.0000 C   0  0
   52.5750   -1.5740    0.0000 C   0  0
   51.8730   -1.1410    0.0000 C   0  0
   51.1470   -1.5330    0.0000 C   0  0
   50.4450   -1.1000    0.0000 C   0  0
   49.7190   -1.4910    0.0000 C   0  0
   49.0160   -1.0580    0.0000 C   0  0
   48.2900   -1.4500    0.0000 C   0  0
   47.5880   -1.0170    0.0000 C   0  0
   46.8620   -1.4090    0.0000 C   0  0
   46.8380   -2.2340    0.0000 O   0  0
   45.0420   -0.6420    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  2 58  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/15:0)

> <Source_Id>
HMDB08757

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@](C)(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
15430

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   44.4640  -15.5450    0.0000 C   0  0
   44.4640  -16.3700    0.0000 C   0  0  1  0  0  0
   43.7490  -16.7830    0.0000 C   0  0
   45.1780  -15.1330    0.0000 O   0  0
   43.0350  -16.3700    0.0000 O   0  0
   45.1780  -16.7830    0.0000 O   0  0
   45.1780  -14.3080    0.0000 P   0  0
   44.3530  -14.3080    0.0000 O   0  0
   46.0030  -14.3080    0.0000 O   0  5
   45.1780  -13.4830    0.0000 O   0  0
   45.8930  -13.0700    0.0000 C   0  0
   45.8930  -12.2450    0.0000 C   0  0
   46.6070  -11.8330    0.0000 N   0  3
   47.0200  -12.5470    0.0000 C   0  0
   46.1950  -11.1180    0.0000 C   0  0
   47.3220  -11.4200    0.0000 C   0  0
   25.8880  -16.3700    0.0000 C   0  0
   26.6020  -16.7830    0.0000 C   0  0
   27.3160  -16.3700    0.0000 C   0  0
   28.0310  -16.7830    0.0000 C   0  0
   28.7450  -16.3700    0.0000 C   0  0
   29.4600  -16.7830    0.0000 C   0  0
   30.1740  -16.3700    0.0000 C   0  0
   30.8890  -16.7830    0.0000 C   0  0
   31.6030  -16.3700    0.0000 C   0  0
   32.3180  -16.7830    0.0000 C   0  0
   33.0320  -16.3700    0.0000 C   0  0
   33.7470  -16.7830    0.0000 C   0  0
   34.4610  -16.3700    0.0000 C   0  0
   35.1760  -16.7830    0.0000 C   0  0
   35.8900  -16.3700    0.0000 C   0  0
   36.6050  -16.7830    0.0000 C   0  0
   37.3190  -16.3700    0.0000 C   0  0
   38.0340  -16.7830    0.0000 C   0  0
   38.7480  -16.3700    0.0000 C   0  0
   39.4620  -16.7830    0.0000 C   0  0
   40.1770  -16.3700    0.0000 C   0  0
   40.8910  -16.7830    0.0000 C   0  0
   41.6060  -16.3700    0.0000 C   0  0
   42.3200  -16.7830    0.0000 C   0  0
   42.3200  -17.6080    0.0000 O   0  0
   56.6100  -16.7830    0.0000 C   0  0
   55.8950  -16.3700    0.0000 C   0  0
   55.1810  -16.7830    0.0000 C   0  0
   54.4660  -16.3700    0.0000 C   0  0
   53.7520  -16.7830    0.0000 C   0  0
   53.0380  -16.3700    0.0000 C   0  0
   52.3230  -16.7830    0.0000 C   0  0
   51.6080  -16.3700    0.0000 C   0  0
   50.8940  -16.7830    0.0000 C   0  0
   50.1800  -16.3700    0.0000 C   0  0
   49.4650  -16.7830    0.0000 C   0  0
   48.7510  -16.3700    0.0000 C   0  0
   48.0360  -16.7830    0.0000 C   0  0
   47.3220  -16.3700    0.0000 C   0  0
   46.6070  -16.7830    0.0000 C   0  0
   45.8930  -16.3700    0.0000 C   0  0
   45.8930  -15.5450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/16:0)
LMGP01011148

> <Source_Id>
HMDB08758
LMGP01011148

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(24:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
15431

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   45.1310   -4.4540    0.0000 C   0  0
   45.1310   -3.6290    0.0000 C   0  0  1  0  0  0
   44.4160   -3.2160    0.0000 C   0  0
   44.4160   -4.8660    0.0000 O   0  0
   43.7020   -3.6290    0.0000 O   0  0
   45.8450   -3.2160    0.0000 O   0  0
   44.4160   -5.6910    0.0000 P   0  0
   45.2410   -5.6910    0.0000 O   0  0
   43.5910   -5.6910    0.0000 O   0  5
   44.4160   -6.5160    0.0000 O   0  0
   43.7020   -6.9290    0.0000 C   0  0
   43.7020   -7.7540    0.0000 C   0  0
   42.9870   -8.1660    0.0000 N   0  3
   42.5750   -7.4520    0.0000 C   0  0
   43.4000   -8.8800    0.0000 C   0  0
   42.2730   -8.5790    0.0000 C   0  0
   26.5550   -3.6290    0.0000 C   0  0
   27.2690   -3.2160    0.0000 C   0  0
   27.9840   -3.6290    0.0000 C   0  0
   28.6980   -3.2160    0.0000 C   0  0
   29.4120   -3.6290    0.0000 C   0  0
   30.1270   -3.2160    0.0000 C   0  0
   30.8410   -3.6290    0.0000 C   0  0
   31.5560   -3.2160    0.0000 C   0  0
   32.2700   -3.6290    0.0000 C   0  0
   32.9850   -3.2160    0.0000 C   0  0
   33.6990   -3.6290    0.0000 C   0  0
   34.4140   -3.2160    0.0000 C   0  0
   35.1280   -3.6290    0.0000 C   0  0
   35.8430   -3.2160    0.0000 C   0  0
   36.5570   -3.6290    0.0000 C   0  0
   37.2720   -3.2160    0.0000 C   0  0
   37.9860   -3.6290    0.0000 C   0  0
   38.7010   -3.2160    0.0000 C   0  0
   39.4150   -3.6290    0.0000 C   0  0
   40.1300   -3.2160    0.0000 C   0  0
   40.8440   -3.6290    0.0000 C   0  0
   41.5580   -3.2160    0.0000 C   0  0
   42.2730   -3.6290    0.0000 C   0  0
   42.9870   -3.2160    0.0000 C   0  0
   42.9870   -2.3910    0.0000 O   0  0
   50.8470    0.4960    0.0000 C   0  0
   51.5610    0.0840    0.0000 C   0  0
   51.5610   -0.7410    0.0000 C   0  0
   52.2760   -1.1540    0.0000 C   0  0
   52.2760   -1.9790    0.0000 C   0  0
   52.9900   -2.3910    0.0000 C   0  0
   52.9900   -3.2160    0.0000 C   0  0
   52.2760   -3.6290    0.0000 C   0  0
   51.5610   -3.2160    0.0000 C   0  0
   50.8470   -3.6290    0.0000 C   0  0
   50.1320   -3.2160    0.0000 C   0  0
   49.4180   -3.6290    0.0000 C   0  0
   48.7030   -3.2160    0.0000 C   0  0
   47.9890   -3.6290    0.0000 C   0  0
   47.2740   -3.2160    0.0000 C   0  0
   46.5600   -3.6290    0.0000 C   0  0
   46.5600   -4.4540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/16:1(9Z))

> <Source_Id>
HMDB08759

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15432

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   44.6510  -16.5810    0.0000 C   0  0
   44.6510  -17.4060    0.0000 C   0  0  1  0  0  0
   43.9360  -17.8180    0.0000 C   0  0
   45.3650  -16.1680    0.0000 O   0  0
   43.2220  -17.4060    0.0000 O   0  0
   45.3650  -17.8180    0.0000 O   0  0
   45.3650  -15.3430    0.0000 P   0  0
   44.5400  -15.3430    0.0000 O   0  0
   46.1900  -15.3430    0.0000 O   0  5
   45.3650  -14.5180    0.0000 O   0  0
   46.0800  -14.1060    0.0000 C   0  0
   46.0800  -13.2810    0.0000 C   0  0
   46.7940  -12.8680    0.0000 N   0  3
   47.2070  -13.5830    0.0000 C   0  0
   46.3820  -12.1540    0.0000 C   0  0
   47.5090  -12.4560    0.0000 C   0  0
   26.0750  -17.4060    0.0000 C   0  0
   26.7890  -17.8180    0.0000 C   0  0
   27.5040  -17.4060    0.0000 C   0  0
   28.2180  -17.8180    0.0000 C   0  0
   28.9320  -17.4060    0.0000 C   0  0
   29.6470  -17.8180    0.0000 C   0  0
   30.3610  -17.4060    0.0000 C   0  0
   31.0760  -17.8180    0.0000 C   0  0
   31.7900  -17.4060    0.0000 C   0  0
   32.5050  -17.8180    0.0000 C   0  0
   33.2190  -17.4060    0.0000 C   0  0
   33.9340  -17.8180    0.0000 C   0  0
   34.6480  -17.4060    0.0000 C   0  0
   35.3630  -17.8180    0.0000 C   0  0
   36.0770  -17.4060    0.0000 C   0  0
   36.7920  -17.8180    0.0000 C   0  0
   37.5060  -17.4060    0.0000 C   0  0
   38.2210  -17.8180    0.0000 C   0  0
   38.9350  -17.4060    0.0000 C   0  0
   39.6500  -17.8180    0.0000 C   0  0
   40.3640  -17.4060    0.0000 C   0  0
   41.0780  -17.8180    0.0000 C   0  0
   41.7930  -17.4060    0.0000 C   0  0
   42.5070  -17.8180    0.0000 C   0  0
   42.5070  -18.6430    0.0000 O   0  0
   58.2260  -17.8180    0.0000 C   0  0
   57.5110  -17.4060    0.0000 C   0  0
   56.7970  -17.8180    0.0000 C   0  0
   56.0820  -17.4060    0.0000 C   0  0
   55.3680  -17.8180    0.0000 C   0  0
   54.6530  -17.4060    0.0000 C   0  0
   53.9390  -17.8180    0.0000 C   0  0
   53.2240  -17.4060    0.0000 C   0  0
   52.5100  -17.8180    0.0000 C   0  0
   51.7960  -17.4060    0.0000 C   0  0
   51.0810  -17.8180    0.0000 C   0  0
   50.3670  -17.4060    0.0000 C   0  0
   49.6520  -17.8180    0.0000 C   0  0
   48.9380  -17.4060    0.0000 C   0  0
   48.2230  -17.8180    0.0000 C   0  0
   47.5090  -17.4060    0.0000 C   0  0
   46.7940  -17.8180    0.0000 C   0  0
   46.0800  -17.4060    0.0000 C   0  0
   46.0800  -16.5810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:0)
LMGP01011150

> <Source_Id>
HMDB08760
LMGP01011150

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(24:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
15433

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   45.1640   -2.4860    0.0000 C   0  0
   45.1640   -1.6610    0.0000 C   0  0  1  0  0  0
   44.4490   -1.2480    0.0000 C   0  0
   44.4490   -2.8980    0.0000 O   0  0
   43.7350   -1.6610    0.0000 O   0  0
   45.8780   -1.2480    0.0000 O   0  0
   44.4490   -3.7230    0.0000 P   0  0
   45.2740   -3.7230    0.0000 O   0  0
   43.6240   -3.7230    0.0000 O   0  5
   44.4490   -4.5480    0.0000 O   0  0
   43.7350   -4.9610    0.0000 C   0  0
   43.7350   -5.7860    0.0000 C   0  0
   43.0200   -6.1980    0.0000 N   0  3
   42.6080   -5.4840    0.0000 C   0  0
   43.4330   -6.9130    0.0000 C   0  0
   42.3060   -6.6110    0.0000 C   0  0
   26.5880   -1.6610    0.0000 C   0  0
   27.3020   -1.2480    0.0000 C   0  0
   28.0160   -1.6610    0.0000 C   0  0
   28.7310   -1.2480    0.0000 C   0  0
   29.4460   -1.6610    0.0000 C   0  0
   30.1600   -1.2480    0.0000 C   0  0
   30.8740   -1.6610    0.0000 C   0  0
   31.5890   -1.2480    0.0000 C   0  0
   32.3030   -1.6610    0.0000 C   0  0
   33.0180   -1.2480    0.0000 C   0  0
   33.7320   -1.6610    0.0000 C   0  0
   34.4470   -1.2480    0.0000 C   0  0
   35.1610   -1.6610    0.0000 C   0  0
   35.8760   -1.2480    0.0000 C   0  0
   36.5900   -1.6610    0.0000 C   0  0
   37.3050   -1.2480    0.0000 C   0  0
   38.0190   -1.6610    0.0000 C   0  0
   38.7340   -1.2480    0.0000 C   0  0
   39.4480   -1.6610    0.0000 C   0  0
   40.1620   -1.2480    0.0000 C   0  0
   40.8770   -1.6610    0.0000 C   0  0
   41.5920   -1.2480    0.0000 C   0  0
   42.3060   -1.6610    0.0000 C   0  0
   43.0200   -1.2480    0.0000 C   0  0
   43.0200   -0.4230    0.0000 O   0  0
   52.3080    2.4640    0.0000 C   0  0
   53.0230    2.0520    0.0000 C   0  0
   53.0230    1.2270    0.0000 C   0  0
   53.7380    0.8140    0.0000 C   0  0
   53.7380   -0.0110    0.0000 C   0  0
   54.4520   -0.4230    0.0000 C   0  0
   54.4520   -1.2480    0.0000 C   0  0
   53.7380   -1.6610    0.0000 C   0  0
   53.0230   -1.2480    0.0000 C   0  0
   52.3080   -1.6610    0.0000 C   0  0
   51.5940   -1.2480    0.0000 C   0  0
   50.8800   -1.6610    0.0000 C   0  0
   50.1650   -1.2480    0.0000 C   0  0
   49.4510   -1.6610    0.0000 C   0  0
   48.7360   -1.2480    0.0000 C   0  0
   48.0220   -1.6610    0.0000 C   0  0
   47.3070   -1.2480    0.0000 C   0  0
   46.5930   -1.6610    0.0000 C   0  0
   46.5930   -2.4860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:1(11Z))

> <Source_Id>
HMDB08761

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15434

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   44.9250   -2.3170    0.0000 C   0  0
   44.9250   -1.4920    0.0000 C   0  0  1  0  0  0
   44.2100   -1.0790    0.0000 C   0  0
   44.2100   -2.7290    0.0000 O   0  0
   43.4960   -1.4920    0.0000 O   0  0
   45.6390   -1.0790    0.0000 O   0  0
   44.2100   -3.5540    0.0000 P   0  0
   45.0350   -3.5540    0.0000 O   0  0
   43.3850   -3.5540    0.0000 O   0  5
   44.2100   -4.3790    0.0000 O   0  0
   43.4960   -4.7920    0.0000 C   0  0
   43.4960   -5.6170    0.0000 C   0  0
   42.7810   -6.0290    0.0000 N   0  3
   42.3690   -5.3150    0.0000 C   0  0
   43.1940   -6.7440    0.0000 C   0  0
   42.0670   -6.4420    0.0000 C   0  0
   26.3480   -1.4920    0.0000 C   0  0
   27.0630   -1.0790    0.0000 C   0  0
   27.7770   -1.4920    0.0000 C   0  0
   28.4920   -1.0790    0.0000 C   0  0
   29.2060   -1.4920    0.0000 C   0  0
   29.9210   -1.0790    0.0000 C   0  0
   30.6350   -1.4920    0.0000 C   0  0
   31.3500   -1.0790    0.0000 C   0  0
   32.0640   -1.4920    0.0000 C   0  0
   32.7790   -1.0790    0.0000 C   0  0
   33.4930   -1.4920    0.0000 C   0  0
   34.2080   -1.0790    0.0000 C   0  0
   34.9220   -1.4920    0.0000 C   0  0
   35.6360   -1.0790    0.0000 C   0  0
   36.3510   -1.4920    0.0000 C   0  0
   37.0650   -1.0790    0.0000 C   0  0
   37.7800   -1.4920    0.0000 C   0  0
   38.4940   -1.0790    0.0000 C   0  0
   39.2090   -1.4920    0.0000 C   0  0
   39.9230   -1.0790    0.0000 C   0  0
   40.6380   -1.4920    0.0000 C   0  0
   41.3520   -1.0790    0.0000 C   0  0
   42.0670   -1.4920    0.0000 C   0  0
   42.7810   -1.0790    0.0000 C   0  0
   42.7810   -0.2540    0.0000 O   0  0
   49.9260    3.8710    0.0000 C   0  0
   50.6400    3.4580    0.0000 C   0  0
   50.6400    2.6330    0.0000 C   0  0
   51.3550    2.2210    0.0000 C   0  0
   51.3550    1.3960    0.0000 C   0  0
   52.0690    0.9830    0.0000 C   0  0
   52.0690    0.1580    0.0000 C   0  0
   52.7840   -0.2540    0.0000 C   0  0
   52.7840   -1.0790    0.0000 C   0  0
   52.0690   -1.4920    0.0000 C   0  0
   51.3550   -1.0790    0.0000 C   0  0
   50.6400   -1.4920    0.0000 C   0  0
   49.9260   -1.0790    0.0000 C   0  0
   49.2110   -1.4920    0.0000 C   0  0
   48.4970   -1.0790    0.0000 C   0  0
   47.7820   -1.4920    0.0000 C   0  0
   47.0680   -1.0790    0.0000 C   0  0
   46.3540   -1.4920    0.0000 C   0  0
   46.3540   -2.3170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:1(9Z))
LMGP01011152

> <Source_Id>
HMDB08762
LMGP01011152

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(24:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15435

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   44.9700   -2.9340    0.0000 C   0  0
   44.9700   -2.1090    0.0000 C   0  0  1  0  0  0
   44.2560   -1.6970    0.0000 C   0  0
   44.2560   -3.3470    0.0000 O   0  0
   43.5420   -2.1090    0.0000 O   0  0
   45.6850   -1.6970    0.0000 O   0  0
   44.2560   -4.1720    0.0000 P   0  0
   45.0810   -4.1720    0.0000 O   0  0
   43.4310   -4.1720    0.0000 O   0  5
   44.2560   -4.9970    0.0000 O   0  0
   43.5420   -5.4090    0.0000 C   0  0
   43.5420   -6.2340    0.0000 C   0  0
   42.8270   -6.6470    0.0000 N   0  3
   42.4140   -5.9320    0.0000 C   0  0
   43.2400   -7.3610    0.0000 C   0  0
   42.1130   -7.0590    0.0000 C   0  0
   26.3940   -2.1090    0.0000 C   0  0
   27.1090   -1.6970    0.0000 C   0  0
   27.8230   -2.1090    0.0000 C   0  0
   28.5380   -1.6970    0.0000 C   0  0
   29.2520   -2.1090    0.0000 C   0  0
   29.9670   -1.6970    0.0000 C   0  0
   30.6810   -2.1090    0.0000 C   0  0
   31.3960   -1.6970    0.0000 C   0  0
   32.1100   -2.1090    0.0000 C   0  0
   32.8240   -1.6970    0.0000 C   0  0
   33.5390   -2.1090    0.0000 C   0  0
   34.2530   -1.6970    0.0000 C   0  0
   34.9680   -2.1090    0.0000 C   0  0
   35.6820   -1.6970    0.0000 C   0  0
   36.3970   -2.1090    0.0000 C   0  0
   37.1110   -1.6970    0.0000 C   0  0
   37.8260   -2.1090    0.0000 C   0  0
   38.5400   -1.6970    0.0000 C   0  0
   39.2550   -2.1090    0.0000 C   0  0
   39.9690   -1.6970    0.0000 C   0  0
   40.6840   -2.1090    0.0000 C   0  0
   41.3980   -1.6970    0.0000 C   0  0
   42.1130   -2.1090    0.0000 C   0  0
   42.8270   -1.6970    0.0000 C   0  0
   42.8270   -0.8720    0.0000 O   0  0
   49.9720    0.7780    0.0000 C   0  0
   50.6860    0.3660    0.0000 C   0  0
   51.4010    0.7780    0.0000 C   0  0
   52.1150    0.3660    0.0000 C   0  0
   52.8300    0.7780    0.0000 C   0  0
   53.5440    0.3660    0.0000 C   0  0
   53.5440   -0.4590    0.0000 C   0  0
   52.8300   -0.8720    0.0000 C   0  0
   52.8300   -1.6970    0.0000 C   0  0
   52.1150   -2.1090    0.0000 C   0  0
   51.4010   -1.6970    0.0000 C   0  0
   50.6860   -2.1090    0.0000 C   0  0
   49.9720   -1.6970    0.0000 C   0  0
   49.2570   -2.1090    0.0000 C   0  0
   48.5430   -1.6970    0.0000 C   0  0
   47.8280   -2.1090    0.0000 C   0  0
   47.1140   -1.6970    0.0000 C   0  0
   46.3990   -2.1090    0.0000 C   0  0
   46.3990   -2.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:2(9Z,12Z))

> <Source_Id>
HMDB08763

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15436

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.0960   -1.8390    0.0000 C   0  0
   19.3820   -1.4260    0.0000 C   0  0  1  0  0  0
   18.6680   -1.8390    0.0000 C   0  0
   20.8110   -1.4260    0.0000 O   0  0
   17.9530   -1.4260    0.0000 O   0  0
   19.3820   -0.6010    0.0000 O   0  0
   21.5250   -1.8390    0.0000 P   0  0
   21.9380   -1.1240    0.0000 O   0  0
   21.1130   -2.5530    0.0000 O   0  5
   22.2400   -2.2510    0.0000 O   0  0
   22.9540   -1.8390    0.0000 C   0  0
   23.6690   -2.2510    0.0000 C   0  0
   24.3830   -1.8390    0.0000 N   0  3
   24.7960   -2.5530    0.0000 C   0  0
   25.0980   -1.4260    0.0000 C   0  0
   23.9710   -1.1240    0.0000 C   0  0
    0.8060   -1.4260    0.0000 C   0  0
    1.5200   -1.8390    0.0000 C   0  0
    2.2350   -1.4260    0.0000 C   0  0
    2.9490   -1.8390    0.0000 C   0  0
    3.6640   -1.4260    0.0000 C   0  0
    4.3780   -1.8390    0.0000 C   0  0
    5.0920   -1.4260    0.0000 C   0  0
    5.8070   -1.8390    0.0000 C   0  0
    6.5210   -1.4260    0.0000 C   0  0
    7.2360   -1.8390    0.0000 C   0  0
    7.9500   -1.4260    0.0000 C   0  0
    8.6650   -1.8390    0.0000 C   0  0
    9.3790   -1.4260    0.0000 C   0  0
   10.0940   -1.8390    0.0000 C   0  0
   10.8080   -1.4260    0.0000 C   0  0
   11.5230   -1.8390    0.0000 C   0  0
   12.2370   -1.4260    0.0000 C   0  0
   12.9520   -1.8390    0.0000 C   0  0
   13.6660   -1.4260    0.0000 C   0  0
   14.3810   -1.8390    0.0000 C   0  0
   15.0950   -1.4260    0.0000 C   0  0
   15.8100   -1.8390    0.0000 C   0  0
   16.5240   -1.4260    0.0000 C   0  0
   17.2380   -1.8390    0.0000 C   0  0
   17.2380   -2.6640    0.0000 O   0  0
   17.2380    0.6360    0.0000 C   0  0
   16.5240    1.0490    0.0000 C   0  0
   15.8100    0.6360    0.0000 C   0  0
   15.0950    1.0490    0.0000 C   0  0
   14.3810    0.6360    0.0000 C   0  0
   13.6660    1.0490    0.0000 C   0  0
   13.6660    1.8740    0.0000 C   0  0
   14.3810    2.2860    0.0000 C   0  0
   14.3810    3.1110    0.0000 C   0  0
   15.0950    3.5240    0.0000 C   0  0
   15.8100    3.1110    0.0000 C   0  0
   16.5240    3.5240    0.0000 C   0  0
   17.2380    3.1110    0.0000 C   0  0
   17.2380    2.2860    0.0000 C   0  0
   17.9530    1.8740    0.0000 C   0  0
   17.9530    1.0490    0.0000 C   0  0
   18.6680    0.6360    0.0000 C   0  0
   18.6680   -0.1890    0.0000 C   0  0
   17.9530   -0.6010    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08764

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15437

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   44.9680   -2.1670    0.0000 C   0  0
   44.9680   -1.3420    0.0000 C   0  0  1  0  0  0
   44.2540   -0.9300    0.0000 C   0  0
   44.2540   -2.5800    0.0000 O   0  0
   43.5390   -1.3420    0.0000 O   0  0
   45.6820   -0.9300    0.0000 O   0  0
   44.2540   -3.4050    0.0000 P   0  0
   45.0790   -3.4050    0.0000 O   0  0
   43.4290   -3.4050    0.0000 O   0  5
   44.2540   -4.2300    0.0000 O   0  0
   43.5390   -4.6420    0.0000 C   0  0
   43.5390   -5.4670    0.0000 C   0  0
   42.8250   -5.8800    0.0000 N   0  3
   42.4120   -5.1650    0.0000 C   0  0
   43.2370   -6.5940    0.0000 C   0  0
   42.1100   -6.2920    0.0000 C   0  0
   26.3920   -1.3420    0.0000 C   0  0
   27.1060   -0.9300    0.0000 C   0  0
   27.8210   -1.3420    0.0000 C   0  0
   28.5350   -0.9300    0.0000 C   0  0
   29.2500   -1.3420    0.0000 C   0  0
   29.9640   -0.9300    0.0000 C   0  0
   30.6790   -1.3420    0.0000 C   0  0
   31.3930   -0.9300    0.0000 C   0  0
   32.1080   -1.3420    0.0000 C   0  0
   32.8220   -0.9300    0.0000 C   0  0
   33.5360   -1.3420    0.0000 C   0  0
   34.2510   -0.9300    0.0000 C   0  0
   34.9650   -1.3420    0.0000 C   0  0
   35.6800   -0.9300    0.0000 C   0  0
   36.3940   -1.3420    0.0000 C   0  0
   37.1090   -0.9300    0.0000 C   0  0
   37.8230   -1.3420    0.0000 C   0  0
   38.5380   -0.9300    0.0000 C   0  0
   39.2520   -1.3420    0.0000 C   0  0
   39.9670   -0.9300    0.0000 C   0  0
   40.6810   -1.3420    0.0000 C   0  0
   41.3960   -0.9300    0.0000 C   0  0
   42.1100   -1.3420    0.0000 C   0  0
   42.8250   -0.9300    0.0000 C   0  0
   42.8250   -0.1050    0.0000 O   0  0
   50.6840    2.7830    0.0000 C   0  0
   51.3980    2.3700    0.0000 C   0  0
   52.1130    2.7830    0.0000 C   0  0
   52.8270    2.3700    0.0000 C   0  0
   52.8270    1.5450    0.0000 C   0  0
   53.5420    1.1330    0.0000 C   0  0
   53.5420    0.3080    0.0000 C   0  0
   52.8270   -0.1050    0.0000 C   0  0
   52.8270   -0.9300    0.0000 C   0  0
   52.1130   -1.3420    0.0000 C   0  0
   51.3980   -0.9300    0.0000 C   0  0
   50.6840   -1.3420    0.0000 C   0  0
   49.9690   -0.9300    0.0000 C   0  0
   49.2550   -1.3420    0.0000 C   0  0
   48.5400   -0.9300    0.0000 C   0  0
   47.8260   -1.3420    0.0000 C   0  0
   47.1110   -0.9300    0.0000 C   0  0
   46.3970   -1.3420    0.0000 C   0  0
   46.3970   -2.1670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08765

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15438

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   20.2450   -3.9970    0.0000 C   0  0
   19.5310   -3.5840    0.0000 C   0  0  1  0  0  0
   18.8160   -3.9970    0.0000 C   0  0
   20.9600   -3.5840    0.0000 O   0  0
   18.1020   -3.5840    0.0000 O   0  0
   19.5310   -2.7590    0.0000 O   0  0
   21.6740   -3.9970    0.0000 P   0  0
   22.0870   -3.2820    0.0000 O   0  0
   21.2620   -4.7110    0.0000 O   0  5
   22.3890   -4.4090    0.0000 O   0  0
   23.1030   -3.9970    0.0000 C   0  0
   23.8180   -4.4090    0.0000 C   0  0
   24.5320   -3.9970    0.0000 N   0  3
   24.9440   -4.7110    0.0000 C   0  0
   25.2460   -3.5840    0.0000 C   0  0
   24.1200   -3.2820    0.0000 C   0  0
    0.9540   -3.5840    0.0000 C   0  0
    1.6690   -3.9970    0.0000 C   0  0
    2.3830   -3.5840    0.0000 C   0  0
    3.0980   -3.9970    0.0000 C   0  0
    3.8120   -3.5840    0.0000 C   0  0
    4.5270   -3.9970    0.0000 C   0  0
    5.2410   -3.5840    0.0000 C   0  0
    5.9560   -3.9970    0.0000 C   0  0
    6.6700   -3.5840    0.0000 C   0  0
    7.3850   -3.9970    0.0000 C   0  0
    8.0990   -3.5840    0.0000 C   0  0
    8.8140   -3.9970    0.0000 C   0  0
    9.5280   -3.5840    0.0000 C   0  0
   10.2430   -3.9970    0.0000 C   0  0
   10.9570   -3.5840    0.0000 C   0  0
   11.6720   -3.9970    0.0000 C   0  0
   12.3860   -3.5840    0.0000 C   0  0
   13.1000   -3.9970    0.0000 C   0  0
   13.8150   -3.5840    0.0000 C   0  0
   14.5290   -3.9970    0.0000 C   0  0
   15.2440   -3.5840    0.0000 C   0  0
   15.9580   -3.9970    0.0000 C   0  0
   16.6730   -3.5840    0.0000 C   0  0
   17.3870   -3.9970    0.0000 C   0  0
   17.3870   -4.8220    0.0000 O   0  0
   16.6730   -2.7590    0.0000 C   0  0
   15.9580   -2.3470    0.0000 C   0  0
   15.2440   -2.7590    0.0000 C   0  0
   14.5290   -2.3470    0.0000 C   0  0
   14.5290   -1.5220    0.0000 C   0  0
   13.8150   -1.1090    0.0000 C   0  0
   13.8150   -0.2840    0.0000 C   0  0
   14.5290    0.1280    0.0000 C   0  0
   14.5290    0.9530    0.0000 C   0  0
   15.2440    1.3660    0.0000 C   0  0
   15.9580    0.9530    0.0000 C   0  0
   16.6730    1.3660    0.0000 C   0  0
   17.3870    0.9530    0.0000 C   0  0
   17.3870    0.1280    0.0000 C   0  0
   18.1020   -0.2840    0.0000 C   0  0
   18.1020   -1.1090    0.0000 C   0  0
   18.8160   -1.5220    0.0000 C   0  0
   18.8160   -2.3470    0.0000 C   0  0
   18.1020   -2.7590    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08766

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15439

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   44.7600  -16.0490    0.0000 C   0  0
   44.7600  -16.8740    0.0000 C   0  0  1  0  0  0
   44.0450  -17.2870    0.0000 C   0  0
   45.4740  -15.6370    0.0000 O   0  0
   43.3310  -16.8740    0.0000 O   0  0
   45.4740  -17.2870    0.0000 O   0  0
   45.4740  -14.8120    0.0000 P   0  0
   44.6490  -14.8120    0.0000 O   0  0
   46.2990  -14.8120    0.0000 O   0  5
   45.4740  -13.9870    0.0000 O   0  0
   46.1890  -13.5740    0.0000 C   0  0
   46.1890  -12.7490    0.0000 C   0  0
   46.9030  -12.3370    0.0000 N   0  3
   47.3160  -13.0510    0.0000 C   0  0
   46.4910  -11.6220    0.0000 C   0  0
   47.6180  -11.9240    0.0000 C   0  0
   26.1840  -16.8740    0.0000 C   0  0
   26.8980  -17.2870    0.0000 C   0  0
   27.6130  -16.8740    0.0000 C   0  0
   28.3270  -17.2870    0.0000 C   0  0
   29.0420  -16.8740    0.0000 C   0  0
   29.7560  -17.2870    0.0000 C   0  0
   30.4700  -16.8740    0.0000 C   0  0
   31.1850  -17.2870    0.0000 C   0  0
   31.8990  -16.8740    0.0000 C   0  0
   32.6140  -17.2870    0.0000 C   0  0
   33.3280  -16.8740    0.0000 C   0  0
   34.0430  -17.2870    0.0000 C   0  0
   34.7570  -16.8740    0.0000 C   0  0
   35.4720  -17.2870    0.0000 C   0  0
   36.1860  -16.8740    0.0000 C   0  0
   36.9010  -17.2870    0.0000 C   0  0
   37.6150  -16.8740    0.0000 C   0  0
   38.3300  -17.2870    0.0000 C   0  0
   39.0440  -16.8740    0.0000 C   0  0
   39.7590  -17.2870    0.0000 C   0  0
   40.4730  -16.8740    0.0000 C   0  0
   41.1880  -17.2870    0.0000 C   0  0
   41.9020  -16.8740    0.0000 C   0  0
   42.6160  -17.2870    0.0000 C   0  0
   42.6160  -18.1120    0.0000 O   0  0
   59.7640  -17.2870    0.0000 C   0  0
   59.0490  -16.8740    0.0000 C   0  0
   58.3350  -17.2870    0.0000 C   0  0
   57.6200  -16.8740    0.0000 C   0  0
   56.9060  -17.2870    0.0000 C   0  0
   56.1910  -16.8740    0.0000 C   0  0
   55.4770  -17.2870    0.0000 C   0  0
   54.7620  -16.8740    0.0000 C   0  0
   54.0480  -17.2870    0.0000 C   0  0
   53.3340  -16.8740    0.0000 C   0  0
   52.6190  -17.2870    0.0000 C   0  0
   51.9050  -16.8740    0.0000 C   0  0
   51.1900  -17.2870    0.0000 C   0  0
   50.4760  -16.8740    0.0000 C   0  0
   49.7610  -17.2870    0.0000 C   0  0
   49.0470  -16.8740    0.0000 C   0  0
   48.3320  -17.2870    0.0000 C   0  0
   47.6180  -16.8740    0.0000 C   0  0
   46.9030  -17.2870    0.0000 C   0  0
   46.1890  -16.8740    0.0000 C   0  0
   46.1890  -16.0490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:0)

> <Source_Id>
HMDB08767

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
15440

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   45.2210   -3.0820    0.0000 C   0  0
   45.2210   -2.2570    0.0000 C   0  0  1  0  0  0
   44.5060   -1.8440    0.0000 C   0  0
   44.5060   -3.4940    0.0000 O   0  0
   43.7920   -2.2570    0.0000 O   0  0
   45.9360   -1.8440    0.0000 O   0  0
   44.5060   -4.3200    0.0000 P   0  0
   45.3320   -4.3200    0.0000 O   0  0
   43.6820   -4.3200    0.0000 O   0  5
   44.5060   -5.1440    0.0000 O   0  0
   43.7920   -5.5570    0.0000 C   0  0
   43.7920   -6.3820    0.0000 C   0  0
   43.0780   -6.7940    0.0000 N   0  3
   42.6650   -6.0800    0.0000 C   0  0
   43.4900   -7.5090    0.0000 C   0  0
   42.3630   -7.2070    0.0000 C   0  0
   26.6450   -2.2570    0.0000 C   0  0
   27.3590   -1.8440    0.0000 C   0  0
   28.0740   -2.2570    0.0000 C   0  0
   28.7880   -1.8440    0.0000 C   0  0
   29.5030   -2.2570    0.0000 C   0  0
   30.2170   -1.8440    0.0000 C   0  0
   30.9320   -2.2570    0.0000 C   0  0
   31.6460   -1.8440    0.0000 C   0  0
   32.3600   -2.2570    0.0000 C   0  0
   33.0750   -1.8440    0.0000 C   0  0
   33.7900   -2.2570    0.0000 C   0  0
   34.5040   -1.8440    0.0000 C   0  0
   35.2180   -2.2570    0.0000 C   0  0
   35.9330   -1.8440    0.0000 C   0  0
   36.6470   -2.2570    0.0000 C   0  0
   37.3620   -1.8440    0.0000 C   0  0
   38.0760   -2.2570    0.0000 C   0  0
   38.7910   -1.8440    0.0000 C   0  0
   39.5050   -2.2570    0.0000 C   0  0
   40.2200   -1.8440    0.0000 C   0  0
   40.9340   -2.2570    0.0000 C   0  0
   41.6490   -1.8440    0.0000 C   0  0
   42.3630   -2.2570    0.0000 C   0  0
   43.0780   -1.8440    0.0000 C   0  0
   43.0780   -1.0200    0.0000 O   0  0
   51.6510    3.1060    0.0000 C   0  0
   52.3660    2.6930    0.0000 C   0  0
   52.3660    1.8680    0.0000 C   0  0
   53.0800    1.4560    0.0000 C   0  0
   53.0800    0.6300    0.0000 C   0  0
   53.7950    0.2180    0.0000 C   0  0
   53.7950   -0.6070    0.0000 C   0  0
   54.5090   -1.0200    0.0000 C   0  0
   54.5090   -1.8440    0.0000 C   0  0
   53.7950   -2.2570    0.0000 C   0  0
   53.0800   -1.8440    0.0000 C   0  0
   52.3660   -2.2570    0.0000 C   0  0
   51.6510   -1.8440    0.0000 C   0  0
   50.9370   -2.2570    0.0000 C   0  0
   50.2220   -1.8440    0.0000 C   0  0
   49.5080   -2.2570    0.0000 C   0  0
   48.7930   -1.8440    0.0000 C   0  0
   48.0790   -2.2570    0.0000 C   0  0
   47.3640   -1.8440    0.0000 C   0  0
   46.6500   -2.2570    0.0000 C   0  0
   46.6500   -3.0820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:1(11Z))
LMGP01011155

> <Source_Id>
HMDB08768
LMGP01011155

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(24:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15441

> <Molecular_Formula>
C52H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   45.3570   -1.4800    0.0000 C   0  0
   45.3570   -0.6550    0.0000 C   0  0  1  0  0  0
   44.6420   -0.2420    0.0000 C   0  0
   44.6420   -1.8920    0.0000 O   0  0
   43.9280   -0.6550    0.0000 O   0  0
   46.0710   -0.2420    0.0000 O   0  0
   44.6420   -2.7170    0.0000 P   0  0
   45.4670   -2.7170    0.0000 O   0  0
   43.8170   -2.7170    0.0000 O   0  5
   44.6420   -3.5420    0.0000 O   0  0
   43.9280   -3.9550    0.0000 C   0  0
   43.9280   -4.7800    0.0000 C   0  0
   43.2140   -5.1920    0.0000 N   0  3
   42.8010   -4.4780    0.0000 C   0  0
   43.6260   -5.9060    0.0000 C   0  0
   42.4990   -5.6050    0.0000 C   0  0
   26.7810   -0.6550    0.0000 C   0  0
   27.4950   -0.2420    0.0000 C   0  0
   28.2100   -0.6550    0.0000 C   0  0
   28.9240   -0.2420    0.0000 C   0  0
   29.6380   -0.6550    0.0000 C   0  0
   30.3530   -0.2420    0.0000 C   0  0
   31.0680   -0.6550    0.0000 C   0  0
   31.7820   -0.2420    0.0000 C   0  0
   32.4960   -0.6550    0.0000 C   0  0
   33.2110   -0.2420    0.0000 C   0  0
   33.9250   -0.6550    0.0000 C   0  0
   34.6400   -0.2420    0.0000 C   0  0
   35.3540   -0.6550    0.0000 C   0  0
   36.0690   -0.2420    0.0000 C   0  0
   36.7830   -0.6550    0.0000 C   0  0
   37.4980   -0.2420    0.0000 C   0  0
   38.2120   -0.6550    0.0000 C   0  0
   38.9270   -0.2420    0.0000 C   0  0
   39.6410   -0.6550    0.0000 C   0  0
   40.3560   -0.2420    0.0000 C   0  0
   41.0700   -0.6550    0.0000 C   0  0
   41.7850   -0.2420    0.0000 C   0  0
   42.4990   -0.6550    0.0000 C   0  0
   43.2140   -0.2420    0.0000 C   0  0
   43.2140    0.5830    0.0000 O   0  0
   51.7870    2.2330    0.0000 C   0  0
   52.5020    1.8200    0.0000 C   0  0
   53.2160    2.2330    0.0000 C   0  0
   53.9310    1.8200    0.0000 C   0  0
   54.6450    2.2330    0.0000 C   0  0
   55.3600    1.8200    0.0000 C   0  0
   55.3600    0.9950    0.0000 C   0  0
   54.6450    0.5830    0.0000 C   0  0
   54.6450   -0.2420    0.0000 C   0  0
   53.9310   -0.6550    0.0000 C   0  0
   53.2160   -0.2420    0.0000 C   0  0
   52.5020   -0.6550    0.0000 C   0  0
   51.7870   -0.2420    0.0000 C   0  0
   51.0730   -0.6550    0.0000 C   0  0
   50.3580   -0.2420    0.0000 C   0  0
   49.6440   -0.6550    0.0000 C   0  0
   48.9290   -0.2420    0.0000 C   0  0
   48.2150   -0.6550    0.0000 C   0  0
   47.5000   -0.2420    0.0000 C   0  0
   46.7860   -0.6550    0.0000 C   0  0
   46.7860   -1.4800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:2(11Z,14Z))

> <Source_Id>
HMDB08769

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15442

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.9460   -2.9520    0.0000 C   0  0
   18.2320   -2.5400    0.0000 C   0  0  1  0  0  0
   17.5170   -2.9520    0.0000 C   0  0
   19.6600   -2.5400    0.0000 O   0  0
   16.8030   -2.5400    0.0000 O   0  0
   18.2320   -1.7150    0.0000 O   0  0
   20.3750   -2.9520    0.0000 P   0  0
   20.7880   -2.2380    0.0000 O   0  0
   19.9620   -3.6670    0.0000 O   0  5
   21.0890   -3.3650    0.0000 O   0  0
   21.8040   -2.9520    0.0000 C   0  0
   22.5180   -3.3650    0.0000 C   0  0
   23.2330   -2.9520    0.0000 N   0  3
   23.6450   -3.6670    0.0000 C   0  0
   23.9470   -2.5400    0.0000 C   0  0
   22.8200   -2.2380    0.0000 C   0  0
   -0.3450   -2.5400    0.0000 C   0  0
    0.3700   -2.9520    0.0000 C   0  0
    1.0840   -2.5400    0.0000 C   0  0
    1.7990   -2.9520    0.0000 C   0  0
    2.5130   -2.5400    0.0000 C   0  0
    3.2280   -2.9520    0.0000 C   0  0
    3.9420   -2.5400    0.0000 C   0  0
    4.6570   -2.9520    0.0000 C   0  0
    5.3710   -2.5400    0.0000 C   0  0
    6.0860   -2.9520    0.0000 C   0  0
    6.8000   -2.5400    0.0000 C   0  0
    7.5140   -2.9520    0.0000 C   0  0
    8.2290   -2.5400    0.0000 C   0  0
    8.9430   -2.9520    0.0000 C   0  0
    9.6580   -2.5400    0.0000 C   0  0
   10.3720   -2.9520    0.0000 C   0  0
   11.0870   -2.5400    0.0000 C   0  0
   11.8010   -2.9520    0.0000 C   0  0
   12.5160   -2.5400    0.0000 C   0  0
   13.2300   -2.9520    0.0000 C   0  0
   13.9450   -2.5400    0.0000 C   0  0
   14.6590   -2.9520    0.0000 C   0  0
   15.3740   -2.5400    0.0000 C   0  0
   16.0880   -2.9520    0.0000 C   0  0
   16.0880   -3.7770    0.0000 O   0  0
   11.8010    1.9980    0.0000 C   0  0
   12.5160    2.4100    0.0000 C   0  0
   13.2300    1.9980    0.0000 C   0  0
   13.9450    2.4100    0.0000 C   0  0
   14.6590    1.9980    0.0000 C   0  0
   15.3740    2.4100    0.0000 C   0  0
   16.0880    1.9980    0.0000 C   0  0
   16.8030    2.4100    0.0000 C   0  0
   16.8030    3.2350    0.0000 C   0  0
   17.5170    3.6480    0.0000 C   0  0
   18.2320    3.2350    0.0000 C   0  0
   18.9460    3.6480    0.0000 C   0  0
   19.6600    3.2350    0.0000 C   0  0
   19.6600    2.4100    0.0000 C   0  0
   20.3750    1.9980    0.0000 C   0  0
   20.3750    1.1730    0.0000 C   0  0
   19.6600    0.7600    0.0000 C   0  0
   19.6600   -0.0650    0.0000 C   0  0
   18.9460   -0.4770    0.0000 C   0  0
   18.9460   -1.3020    0.0000 C   0  0
   19.6600   -1.7150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08770

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15443

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   44.0630  -14.8440    0.0000 C   0  0
   44.0630  -15.6690    0.0000 C   0  0  1  0  0  0
   43.3490  -16.0810    0.0000 C   0  0
   44.7780  -14.4320    0.0000 O   0  0
   42.6340  -15.6690    0.0000 O   0  0
   44.7780  -16.0810    0.0000 O   0  0
   44.7780  -13.6060    0.0000 P   0  0
   43.9530  -13.6060    0.0000 O   0  0
   45.6030  -13.6060    0.0000 O   0  5
   44.7780  -12.7820    0.0000 O   0  0
   45.4920  -12.3690    0.0000 C   0  0
   45.4920  -11.5440    0.0000 C   0  0
   46.2060  -11.1320    0.0000 N   0  3
   46.6190  -11.8460    0.0000 C   0  0
   45.7940  -10.4170    0.0000 C   0  0
   46.9210  -10.7190    0.0000 C   0  0
   25.4870  -15.6690    0.0000 C   0  0
   26.2010  -16.0810    0.0000 C   0  0
   26.9160  -15.6690    0.0000 C   0  0
   27.6300  -16.0810    0.0000 C   0  0
   28.3450  -15.6690    0.0000 C   0  0
   29.0590  -16.0810    0.0000 C   0  0
   29.7740  -15.6690    0.0000 C   0  0
   30.4880  -16.0810    0.0000 C   0  0
   31.2030  -15.6690    0.0000 C   0  0
   31.9170  -16.0810    0.0000 C   0  0
   32.6320  -15.6690    0.0000 C   0  0
   33.3460  -16.0810    0.0000 C   0  0
   34.0600  -15.6690    0.0000 C   0  0
   34.7750  -16.0810    0.0000 C   0  0
   35.4900  -15.6690    0.0000 C   0  0
   36.2040  -16.0810    0.0000 C   0  0
   36.9180  -15.6690    0.0000 C   0  0
   37.6330  -16.0810    0.0000 C   0  0
   38.3470  -15.6690    0.0000 C   0  0
   39.0620  -16.0810    0.0000 C   0  0
   39.7760  -15.6690    0.0000 C   0  0
   40.4910  -16.0810    0.0000 C   0  0
   41.2050  -15.6690    0.0000 C   0  0
   41.9200  -16.0810    0.0000 C   0  0
   41.9200  -16.9060    0.0000 O   0  0
   48.3500  -14.8440    0.0000 C   0  0
   49.0640  -14.4320    0.0000 C   0  0
   49.0640  -13.6060    0.0000 C   0  0
   49.7790  -13.1940    0.0000 C   0  0
   49.7790  -12.3690    0.0000 C   0  0
   50.4930  -11.9560    0.0000 C   0  0
   51.2080  -12.3690    0.0000 C   0  0
   51.2080  -13.1940    0.0000 C   0  0
   51.9220  -13.6060    0.0000 C   0  0
   51.9220  -14.4320    0.0000 C   0  0
   51.2080  -14.8440    0.0000 C   0  0
   51.2080  -15.6690    0.0000 C   0  0
   50.4930  -16.0810    0.0000 C   0  0
   49.7790  -15.6690    0.0000 C   0  0
   49.0640  -16.0810    0.0000 C   0  0
   48.3500  -15.6690    0.0000 C   0  0
   47.6360  -16.0810    0.0000 C   0  0
   46.9210  -15.6690    0.0000 C   0  0
   46.2060  -16.0810    0.0000 C   0  0
   45.4920  -15.6690    0.0000 C   0  0
   45.4920  -14.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08771

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15444

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.5220   -3.2430    0.0000 C   0  0
   17.8080   -2.8300    0.0000 C   0  0  1  0  0  0
   17.0930   -3.2430    0.0000 C   0  0
   19.2370   -2.8300    0.0000 O   0  0
   16.3790   -2.8300    0.0000 O   0  0
   17.8080   -2.0050    0.0000 O   0  0
   19.9510   -3.2430    0.0000 P   0  0
   20.3640   -2.5280    0.0000 O   0  0
   19.5390   -3.9570    0.0000 O   0  5
   20.6660   -3.6550    0.0000 O   0  0
   21.3800   -3.2430    0.0000 C   0  0
   22.0950   -3.6550    0.0000 C   0  0
   22.8090   -3.2430    0.0000 N   0  3
   23.2220   -3.9570    0.0000 C   0  0
   23.5240   -2.8300    0.0000 C   0  0
   22.3970   -2.5280    0.0000 C   0  0
   -0.7680   -2.8300    0.0000 C   0  0
   -0.0540   -3.2430    0.0000 C   0  0
    0.6600   -2.8300    0.0000 C   0  0
    1.3750   -3.2430    0.0000 C   0  0
    2.0890   -2.8300    0.0000 C   0  0
    2.8040   -3.2430    0.0000 C   0  0
    3.5180   -2.8300    0.0000 C   0  0
    4.2330   -3.2430    0.0000 C   0  0
    4.9470   -2.8300    0.0000 C   0  0
    5.6620   -3.2430    0.0000 C   0  0
    6.3760   -2.8300    0.0000 C   0  0
    7.0910   -3.2430    0.0000 C   0  0
    7.8050   -2.8300    0.0000 C   0  0
    8.5200   -3.2430    0.0000 C   0  0
    9.2340   -2.8300    0.0000 C   0  0
    9.9490   -3.2430    0.0000 C   0  0
   10.6630   -2.8300    0.0000 C   0  0
   11.3780   -3.2430    0.0000 C   0  0
   12.0920   -2.8300    0.0000 C   0  0
   12.8060   -3.2430    0.0000 C   0  0
   13.5210   -2.8300    0.0000 C   0  0
   14.2350   -3.2430    0.0000 C   0  0
   14.9500   -2.8300    0.0000 C   0  0
   15.6640   -3.2430    0.0000 C   0  0
   15.6640   -4.0680    0.0000 O   0  0
   18.5220    1.7070    0.0000 C   0  0
   18.5220    0.8820    0.0000 C   0  0
   17.8080    0.4700    0.0000 C   0  0
   17.0930    0.8820    0.0000 C   0  0
   16.3790    0.4700    0.0000 C   0  0
   15.6640    0.8820    0.0000 C   0  0
   15.6640    1.7070    0.0000 C   0  0
   16.3790    2.1200    0.0000 C   0  0
   16.3790    2.9450    0.0000 C   0  0
   17.0930    3.3570    0.0000 C   0  0
   17.8080    2.9450    0.0000 C   0  0
   18.5220    3.3570    0.0000 C   0  0
   19.2370    2.9450    0.0000 C   0  0
   19.2370    2.1200    0.0000 C   0  0
   19.9510    1.7070    0.0000 C   0  0
   19.9510    0.8820    0.0000 C   0  0
   19.2370    0.4700    0.0000 C   0  0
   19.2370   -0.3550    0.0000 C   0  0
   18.5220   -0.7680    0.0000 C   0  0
   18.5220   -1.5930    0.0000 C   0  0
   19.2370   -2.0050    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08772

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15445

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   43.9740  -14.8650    0.0000 C   0  0
   43.9740  -15.6900    0.0000 C   0  0  1  0  0  0
   43.2590  -16.1020    0.0000 C   0  0
   44.6880  -14.4520    0.0000 O   0  0
   42.5450  -15.6900    0.0000 O   0  0
   44.6880  -16.1020    0.0000 O   0  0
   44.6880  -13.6270    0.0000 P   0  0
   43.8630  -13.6270    0.0000 O   0  0
   45.5130  -13.6270    0.0000 O   0  5
   44.6880  -12.8020    0.0000 O   0  0
   45.4030  -12.3900    0.0000 C   0  0
   45.4030  -11.5650    0.0000 C   0  0
   46.1170  -11.1520    0.0000 N   0  3
   46.5300  -11.8670    0.0000 C   0  0
   45.7040  -10.4380    0.0000 C   0  0
   46.8320  -10.7400    0.0000 C   0  0
   25.3970  -15.6900    0.0000 C   0  0
   26.1120  -16.1020    0.0000 C   0  0
   26.8260  -15.6900    0.0000 C   0  0
   27.5410  -16.1020    0.0000 C   0  0
   28.2550  -15.6900    0.0000 C   0  0
   28.9700  -16.1020    0.0000 C   0  0
   29.6840  -15.6900    0.0000 C   0  0
   30.3990  -16.1020    0.0000 C   0  0
   31.1130  -15.6900    0.0000 C   0  0
   31.8280  -16.1020    0.0000 C   0  0
   32.5420  -15.6900    0.0000 C   0  0
   33.2570  -16.1020    0.0000 C   0  0
   33.9710  -15.6900    0.0000 C   0  0
   34.6860  -16.1020    0.0000 C   0  0
   35.4000  -15.6900    0.0000 C   0  0
   36.1140  -16.1020    0.0000 C   0  0
   36.8290  -15.6900    0.0000 C   0  0
   37.5430  -16.1020    0.0000 C   0  0
   38.2580  -15.6900    0.0000 C   0  0
   38.9720  -16.1020    0.0000 C   0  0
   39.6870  -15.6900    0.0000 C   0  0
   40.4010  -16.1020    0.0000 C   0  0
   41.1160  -15.6900    0.0000 C   0  0
   41.8300  -16.1020    0.0000 C   0  0
   41.8300  -16.9270    0.0000 O   0  0
   47.5460  -13.6270    0.0000 C   0  0
   48.2600  -13.2150    0.0000 C   0  0
   48.2600  -12.3900    0.0000 C   0  0
   48.9750  -11.9770    0.0000 C   0  0
   49.6890  -12.3900    0.0000 C   0  0
   50.4040  -11.9770    0.0000 C   0  0
   51.1180  -12.3900    0.0000 C   0  0
   51.1180  -13.2150    0.0000 C   0  0
   51.8330  -13.6270    0.0000 C   0  0
   51.8330  -14.4520    0.0000 C   0  0
   51.1180  -14.8650    0.0000 C   0  0
   51.1180  -15.6900    0.0000 C   0  0
   50.4040  -16.1020    0.0000 C   0  0
   49.6890  -15.6900    0.0000 C   0  0
   48.9750  -16.1020    0.0000 C   0  0
   48.2600  -15.6900    0.0000 C   0  0
   47.5460  -16.1020    0.0000 C   0  0
   46.8320  -15.6900    0.0000 C   0  0
   46.1170  -16.1020    0.0000 C   0  0
   45.4030  -15.6900    0.0000 C   0  0
   45.4030  -14.8650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08773

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15446

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   18.6900   -3.2370    0.0000 C   0  0
   17.9750   -2.8250    0.0000 C   0  0  1  0  0  0
   17.2610   -3.2370    0.0000 C   0  0
   19.4040   -2.8250    0.0000 O   0  0
   16.5460   -2.8250    0.0000 O   0  0
   17.9750   -2.0000    0.0000 O   0  0
   20.1190   -3.2370    0.0000 P   0  0
   20.5310   -2.5230    0.0000 O   0  0
   19.7060   -3.9520    0.0000 O   0  5
   20.8330   -3.6500    0.0000 O   0  0
   21.5480   -3.2370    0.0000 C   0  0
   22.2620   -3.6500    0.0000 C   0  0
   22.9770   -3.2370    0.0000 N   0  3
   23.3890   -3.9520    0.0000 C   0  0
   23.6910   -2.8250    0.0000 C   0  0
   22.5640   -2.5230    0.0000 C   0  0
   -0.6010   -2.8250    0.0000 C   0  0
    0.1140   -3.2370    0.0000 C   0  0
    0.8280   -2.8250    0.0000 C   0  0
    1.5420   -3.2370    0.0000 C   0  0
    2.2570   -2.8250    0.0000 C   0  0
    2.9720   -3.2370    0.0000 C   0  0
    3.6860   -2.8250    0.0000 C   0  0
    4.4000   -3.2370    0.0000 C   0  0
    5.1150   -2.8250    0.0000 C   0  0
    5.8290   -3.2370    0.0000 C   0  0
    6.5440   -2.8250    0.0000 C   0  0
    7.2580   -3.2370    0.0000 C   0  0
    7.9730   -2.8250    0.0000 C   0  0
    8.6870   -3.2370    0.0000 C   0  0
    9.4020   -2.8250    0.0000 C   0  0
   10.1160   -3.2370    0.0000 C   0  0
   10.8310   -2.8250    0.0000 C   0  0
   11.5450   -3.2370    0.0000 C   0  0
   12.2600   -2.8250    0.0000 C   0  0
   12.9740   -3.2370    0.0000 C   0  0
   13.6880   -2.8250    0.0000 C   0  0
   14.4030   -3.2370    0.0000 C   0  0
   15.1180   -2.8250    0.0000 C   0  0
   15.8320   -3.2370    0.0000 C   0  0
   15.8320   -4.0620    0.0000 O   0  0
   17.9750    0.4750    0.0000 C   0  0
   17.9750   -0.3500    0.0000 C   0  0
   17.2610   -0.7620    0.0000 C   0  0
   16.5460   -0.3500    0.0000 C   0  0
   16.5460    0.4750    0.0000 C   0  0
   15.8320    0.8880    0.0000 C   0  0
   15.8320    1.7130    0.0000 C   0  0
   16.5460    2.1250    0.0000 C   0  0
   16.5460    2.9500    0.0000 C   0  0
   17.2610    3.3630    0.0000 C   0  0
   17.9750    2.9500    0.0000 C   0  0
   18.6900    3.3630    0.0000 C   0  0
   19.4040    2.9500    0.0000 C   0  0
   19.4040    2.1250    0.0000 C   0  0
   20.1190    1.7130    0.0000 C   0  0
   20.1190    0.8880    0.0000 C   0  0
   19.4040    0.4750    0.0000 C   0  0
   19.4040   -0.3500    0.0000 C   0  0
   18.6900   -0.7620    0.0000 C   0  0
   18.6900   -1.5870    0.0000 C   0  0
   19.4040   -2.0000    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08774

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15447

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   44.9770  -16.2700    0.0000 C   0  0
   44.9770  -17.0950    0.0000 C   0  0  1  0  0  0
   44.2620  -17.5080    0.0000 C   0  0
   45.6910  -15.8580    0.0000 O   0  0
   43.5480  -17.0950    0.0000 O   0  0
   45.6910  -17.5080    0.0000 O   0  0
   45.6910  -15.0330    0.0000 P   0  0
   44.8660  -15.0330    0.0000 O   0  0
   46.5160  -15.0330    0.0000 O   0  5
   45.6910  -14.2080    0.0000 O   0  0
   46.4060  -13.7950    0.0000 C   0  0
   46.4060  -12.9700    0.0000 C   0  0
   47.1200  -12.5580    0.0000 N   0  3
   47.5330  -13.2720    0.0000 C   0  0
   46.7080  -11.8430    0.0000 C   0  0
   47.8350  -12.1450    0.0000 C   0  0
   26.4000  -17.0950    0.0000 C   0  0
   27.1150  -17.5080    0.0000 C   0  0
   27.8290  -17.0950    0.0000 C   0  0
   28.5440  -17.5080    0.0000 C   0  0
   29.2580  -17.0950    0.0000 C   0  0
   29.9730  -17.5080    0.0000 C   0  0
   30.6870  -17.0950    0.0000 C   0  0
   31.4020  -17.5080    0.0000 C   0  0
   32.1160  -17.0950    0.0000 C   0  0
   32.8310  -17.5080    0.0000 C   0  0
   33.5450  -17.0950    0.0000 C   0  0
   34.2600  -17.5080    0.0000 C   0  0
   34.9740  -17.0950    0.0000 C   0  0
   35.6890  -17.5080    0.0000 C   0  0
   36.4030  -17.0950    0.0000 C   0  0
   37.1180  -17.5080    0.0000 C   0  0
   37.8320  -17.0950    0.0000 C   0  0
   38.5460  -17.5080    0.0000 C   0  0
   39.2610  -17.0950    0.0000 C   0  0
   39.9750  -17.5080    0.0000 C   0  0
   40.6900  -17.0950    0.0000 C   0  0
   41.4040  -17.5080    0.0000 C   0  0
   42.1190  -17.0950    0.0000 C   0  0
   42.8330  -17.5080    0.0000 C   0  0
   42.8330  -18.3330    0.0000 O   0  0
   61.4100  -17.5080    0.0000 C   0  0
   60.6950  -17.0950    0.0000 C   0  0
   59.9810  -17.5080    0.0000 C   0  0
   59.2660  -17.0950    0.0000 C   0  0
   58.5520  -17.5080    0.0000 C   0  0
   57.8370  -17.0950    0.0000 C   0  0
   57.1230  -17.5080    0.0000 C   0  0
   56.4080  -17.0950    0.0000 C   0  0
   55.6940  -17.5080    0.0000 C   0  0
   54.9790  -17.0950    0.0000 C   0  0
   54.2650  -17.5080    0.0000 C   0  0
   53.5500  -17.0950    0.0000 C   0  0
   52.8360  -17.5080    0.0000 C   0  0
   52.1210  -17.0950    0.0000 C   0  0
   51.4070  -17.5080    0.0000 C   0  0
   50.6920  -17.0950    0.0000 C   0  0
   49.9780  -17.5080    0.0000 C   0  0
   49.2640  -17.0950    0.0000 C   0  0
   48.5490  -17.5080    0.0000 C   0  0
   47.8350  -17.0950    0.0000 C   0  0
   47.1200  -17.5080    0.0000 C   0  0
   46.4060  -17.0950    0.0000 C   0  0
   46.4060  -16.2700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:0)

> <Source_Id>
HMDB08775

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
15448

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   45.2530   -1.4370    0.0000 C   0  0
   45.2530   -0.6120    0.0000 C   0  0  1  0  0  0
   44.5390   -0.2000    0.0000 C   0  0
   44.5390   -1.8500    0.0000 O   0  0
   43.8240   -0.6120    0.0000 O   0  0
   45.9680   -0.2000    0.0000 O   0  0
   44.5390   -2.6740    0.0000 P   0  0
   45.3640   -2.6740    0.0000 O   0  0
   43.7140   -2.6740    0.0000 O   0  5
   44.5390   -3.5000    0.0000 O   0  0
   43.8240   -3.9120    0.0000 C   0  0
   43.8240   -4.7370    0.0000 C   0  0
   43.1100   -5.1500    0.0000 N   0  3
   42.6980   -4.4350    0.0000 C   0  0
   43.5220   -5.8640    0.0000 C   0  0
   42.3960   -5.5620    0.0000 C   0  0
   26.6770   -0.6120    0.0000 C   0  0
   27.3920   -0.2000    0.0000 C   0  0
   28.1060   -0.6120    0.0000 C   0  0
   28.8210   -0.2000    0.0000 C   0  0
   29.5350   -0.6120    0.0000 C   0  0
   30.2500   -0.2000    0.0000 C   0  0
   30.9640   -0.6120    0.0000 C   0  0
   31.6780   -0.2000    0.0000 C   0  0
   32.3930   -0.6120    0.0000 C   0  0
   33.1070   -0.2000    0.0000 C   0  0
   33.8220   -0.6120    0.0000 C   0  0
   34.5360   -0.2000    0.0000 C   0  0
   35.2510   -0.6120    0.0000 C   0  0
   35.9650   -0.2000    0.0000 C   0  0
   36.6800   -0.6120    0.0000 C   0  0
   37.3940   -0.2000    0.0000 C   0  0
   38.1090   -0.6120    0.0000 C   0  0
   38.8230   -0.2000    0.0000 C   0  0
   39.5380   -0.6120    0.0000 C   0  0
   40.2520   -0.2000    0.0000 C   0  0
   40.9670   -0.6120    0.0000 C   0  0
   41.6810   -0.2000    0.0000 C   0  0
   42.3960   -0.6120    0.0000 C   0  0
   43.1100   -0.2000    0.0000 C   0  0
   43.1100    0.6260    0.0000 O   0  0
   53.1130    4.7500    0.0000 C   0  0
   53.8270    4.3380    0.0000 C   0  0
   53.8270    3.5130    0.0000 C   0  0
   54.5420    3.1000    0.0000 C   0  0
   54.5420    2.2760    0.0000 C   0  0
   55.2560    1.8630    0.0000 C   0  0
   55.2560    1.0380    0.0000 C   0  0
   55.9700    0.6260    0.0000 C   0  0
   55.9700   -0.2000    0.0000 C   0  0
   55.2560   -0.6120    0.0000 C   0  0
   54.5420   -0.2000    0.0000 C   0  0
   53.8270   -0.6120    0.0000 C   0  0
   53.1130   -0.2000    0.0000 C   0  0
   52.3980   -0.6120    0.0000 C   0  0
   51.6840   -0.2000    0.0000 C   0  0
   50.9690   -0.6120    0.0000 C   0  0
   50.2550   -0.2000    0.0000 C   0  0
   49.5400   -0.6120    0.0000 C   0  0
   48.8260   -0.2000    0.0000 C   0  0
   48.1110   -0.6120    0.0000 C   0  0
   47.3970   -0.2000    0.0000 C   0  0
   46.6820   -0.6120    0.0000 C   0  0
   46.6820   -1.4370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:1(13Z))

> <Source_Id>
HMDB08776

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15449

> <Molecular_Formula>
C54H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
927.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   45.2640   -2.5870    0.0000 C   0  0
   45.2640   -1.7620    0.0000 C   0  0  1  0  0  0
   44.5500   -1.3500    0.0000 C   0  0
   44.5500   -3.0000    0.0000 O   0  0
   43.8350   -1.7620    0.0000 O   0  0
   45.9790   -1.3500    0.0000 O   0  0
   44.5500   -3.8250    0.0000 P   0  0
   45.3750   -3.8250    0.0000 O   0  0
   43.7250   -3.8250    0.0000 O   0  5
   44.5500   -4.6500    0.0000 O   0  0
   43.8350   -5.0620    0.0000 C   0  0
   43.8350   -5.8870    0.0000 C   0  0
   43.1210   -6.3000    0.0000 N   0  3
   42.7080   -5.5850    0.0000 C   0  0
   43.5330   -7.0140    0.0000 C   0  0
   42.4060   -6.7120    0.0000 C   0  0
   26.6880   -1.7620    0.0000 C   0  0
   27.4020   -1.3500    0.0000 C   0  0
   28.1170   -1.7620    0.0000 C   0  0
   28.8310   -1.3500    0.0000 C   0  0
   29.5460   -1.7620    0.0000 C   0  0
   30.2600   -1.3500    0.0000 C   0  0
   30.9750   -1.7620    0.0000 C   0  0
   31.6890   -1.3500    0.0000 C   0  0
   32.4040   -1.7620    0.0000 C   0  0
   33.1180   -1.3500    0.0000 C   0  0
   33.8330   -1.7620    0.0000 C   0  0
   34.5470   -1.3500    0.0000 C   0  0
   35.2620   -1.7620    0.0000 C   0  0
   35.9760   -1.3500    0.0000 C   0  0
   36.6900   -1.7620    0.0000 C   0  0
   37.4050   -1.3500    0.0000 C   0  0
   38.1190   -1.7620    0.0000 C   0  0
   38.8340   -1.3500    0.0000 C   0  0
   39.5480   -1.7620    0.0000 C   0  0
   40.2630   -1.3500    0.0000 C   0  0
   40.9770   -1.7620    0.0000 C   0  0
   41.6920   -1.3500    0.0000 C   0  0
   42.4060   -1.7620    0.0000 C   0  0
   43.1210   -1.3500    0.0000 C   0  0
   43.1210   -0.5250    0.0000 O   0  0
   53.1230    1.1250    0.0000 C   0  0
   53.8380    0.7130    0.0000 C   0  0
   54.5520    1.1250    0.0000 C   0  0
   55.2670    0.7130    0.0000 C   0  0
   55.9810    1.1250    0.0000 C   0  0
   56.6960    0.7130    0.0000 C   0  0
   56.6960   -0.1120    0.0000 C   0  0
   55.9810   -0.5250    0.0000 C   0  0
   55.9810   -1.3500    0.0000 C   0  0
   55.2670   -1.7620    0.0000 C   0  0
   54.5520   -1.3500    0.0000 C   0  0
   53.8380   -1.7620    0.0000 C   0  0
   53.1230   -1.3500    0.0000 C   0  0
   52.4090   -1.7620    0.0000 C   0  0
   51.6940   -1.3500    0.0000 C   0  0
   50.9800   -1.7620    0.0000 C   0  0
   50.2660   -1.3500    0.0000 C   0  0
   49.5510   -1.7620    0.0000 C   0  0
   48.8360   -1.3500    0.0000 C   0  0
   48.1220   -1.7620    0.0000 C   0  0
   47.4080   -1.3500    0.0000 C   0  0
   46.6930   -1.7620    0.0000 C   0  0
   46.6930   -2.5870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08777

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15450

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   44.4130   -3.0300    0.0000 C   0  0
   44.4130   -2.2050    0.0000 C   0  0  1  0  0  0
   43.6980   -1.7920    0.0000 C   0  0
   43.6980   -3.4420    0.0000 O   0  0
   42.9840   -2.2050    0.0000 O   0  0
   45.1270   -1.7920    0.0000 O   0  0
   43.6980   -4.2670    0.0000 P   0  0
   44.5230   -4.2670    0.0000 O   0  0
   42.8730   -4.2670    0.0000 O   0  5
   43.6980   -5.0920    0.0000 O   0  0
   42.9840   -5.5050    0.0000 C   0  0
   42.9840   -6.3300    0.0000 C   0  0
   42.2690   -6.7420    0.0000 N   0  3
   41.8570   -6.0280    0.0000 C   0  0
   42.6820   -7.4560    0.0000 C   0  0
   41.5550   -7.1550    0.0000 C   0  0
   25.8360   -2.2050    0.0000 C   0  0
   26.5510   -1.7920    0.0000 C   0  0
   27.2650   -2.2050    0.0000 C   0  0
   27.9800   -1.7920    0.0000 C   0  0
   28.6940   -2.2050    0.0000 C   0  0
   29.4090   -1.7920    0.0000 C   0  0
   30.1230   -2.2050    0.0000 C   0  0
   30.8380   -1.7920    0.0000 C   0  0
   31.5520   -2.2050    0.0000 C   0  0
   32.2670   -1.7920    0.0000 C   0  0
   32.9810   -2.2050    0.0000 C   0  0
   33.6960   -1.7920    0.0000 C   0  0
   34.4100   -2.2050    0.0000 C   0  0
   35.1240   -1.7920    0.0000 C   0  0
   35.8390   -2.2050    0.0000 C   0  0
   36.5530   -1.7920    0.0000 C   0  0
   37.2680   -2.2050    0.0000 C   0  0
   37.9820   -1.7920    0.0000 C   0  0
   38.6970   -2.2050    0.0000 C   0  0
   39.4110   -1.7920    0.0000 C   0  0
   40.1260   -2.2050    0.0000 C   0  0
   40.8400   -1.7920    0.0000 C   0  0
   41.5550   -2.2050    0.0000 C   0  0
   42.2690   -1.7920    0.0000 C   0  0
   42.2690   -0.9670    0.0000 O   0  0
   50.1280   -0.5550    0.0000 C   0  0
   49.4140   -0.9670    0.0000 C   0  0
   48.6990   -0.5550    0.0000 C   0  0
   48.6990    0.2700    0.0000 C   0  0
   47.9850    0.6830    0.0000 C   0  0
   47.9850    1.5080    0.0000 C   0  0
   48.6990    1.9200    0.0000 C   0  0
   49.4140    1.5080    0.0000 C   0  0
   50.1280    1.9200    0.0000 C   0  0
   50.8430    1.5080    0.0000 C   0  0
   50.8430    0.6830    0.0000 C   0  0
   51.5570    0.2700    0.0000 C   0  0
   51.5570   -0.5550    0.0000 C   0  0
   50.8430   -0.9670    0.0000 C   0  0
   50.8430   -1.7920    0.0000 C   0  0
   50.1280   -2.2050    0.0000 C   0  0
   49.4140   -1.7920    0.0000 C   0  0
   48.6990   -2.2050    0.0000 C   0  0
   47.9850   -1.7920    0.0000 C   0  0
   47.2700   -2.2050    0.0000 C   0  0
   46.5560   -1.7920    0.0000 C   0  0
   45.8420   -2.2050    0.0000 C   0  0
   45.8420   -3.0300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08778

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15451

> <Molecular_Formula>
C54H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.718656

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   19.5630   -3.5190    0.0000 C   0  0
   18.8490   -3.1070    0.0000 C   0  0  1  0  0  0
   18.1340   -3.5190    0.0000 C   0  0
   20.2780   -3.1070    0.0000 O   0  0
   17.4200   -3.1070    0.0000 O   0  0
   18.8490   -2.2820    0.0000 O   0  0
   20.9920   -3.5190    0.0000 P   0  0
   21.4040   -2.8050    0.0000 O   0  0
   20.5800   -4.2340    0.0000 O   0  5
   21.7060   -3.9320    0.0000 O   0  0
   22.4210   -3.5190    0.0000 C   0  0
   23.1360   -3.9320    0.0000 C   0  0
   23.8500   -3.5190    0.0000 N   0  3
   24.2620   -4.2340    0.0000 C   0  0
   24.5640   -3.1070    0.0000 C   0  0
   23.4370   -2.8050    0.0000 C   0  0
    0.2720   -3.1070    0.0000 C   0  0
    0.9870   -3.5190    0.0000 C   0  0
    1.7010   -3.1070    0.0000 C   0  0
    2.4160   -3.5190    0.0000 C   0  0
    3.1300   -3.1070    0.0000 C   0  0
    3.8450   -3.5190    0.0000 C   0  0
    4.5590   -3.1070    0.0000 C   0  0
    5.2740   -3.5190    0.0000 C   0  0
    5.9880   -3.1070    0.0000 C   0  0
    6.7030   -3.5190    0.0000 C   0  0
    7.4170   -3.1070    0.0000 C   0  0
    8.1320   -3.5190    0.0000 C   0  0
    8.8460   -3.1070    0.0000 C   0  0
    9.5600   -3.5190    0.0000 C   0  0
   10.2750   -3.1070    0.0000 C   0  0
   10.9900   -3.5190    0.0000 C   0  0
   11.7040   -3.1070    0.0000 C   0  0
   12.4180   -3.5190    0.0000 C   0  0
   13.1330   -3.1070    0.0000 C   0  0
   13.8470   -3.5190    0.0000 C   0  0
   14.5620   -3.1070    0.0000 C   0  0
   15.2760   -3.5190    0.0000 C   0  0
   15.9910   -3.1070    0.0000 C   0  0
   16.7050   -3.5190    0.0000 C   0  0
   16.7050   -4.3440    0.0000 O   0  0
   13.1330    5.1430    0.0000 C   0  0
   13.1330    4.3180    0.0000 C   0  0
   13.8470    3.9060    0.0000 C   0  0
   13.8470    3.0810    0.0000 C   0  0
   14.5620    2.6680    0.0000 C   0  0
   14.5620    1.8430    0.0000 C   0  0
   13.8470    1.4310    0.0000 C   0  0
   13.1330    1.8430    0.0000 C   0  0
   12.4180    1.4310    0.0000 C   0  0
   12.4180    0.6060    0.0000 C   0  0
   13.1330    0.1930    0.0000 C   0  0
   13.1330   -0.6320    0.0000 C   0  0
   13.8470   -1.0440    0.0000 C   0  0
   14.5620   -0.6320    0.0000 C   0  0
   14.5620    0.1930    0.0000 C   0  0
   15.2760    0.6060    0.0000 C   0  0
   15.9910    0.1930    0.0000 C   0  0
   16.7050    0.6060    0.0000 C   0  0
   17.4200    0.1930    0.0000 C   0  0
   17.4200   -0.6320    0.0000 C   0  0
   18.1340   -1.0440    0.0000 C   0  0
   18.1340   -1.8690    0.0000 C   0  0
   17.4200   -2.2820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08779

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15452

> <Molecular_Formula>
C54H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.703006

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   44.3640   -2.1690    0.0000 C   0  0
   44.3640   -1.3440    0.0000 C   0  0  1  0  0  0
   43.6490   -0.9320    0.0000 C   0  0
   43.6490   -2.5820    0.0000 O   0  0
   42.9340   -1.3440    0.0000 O   0  0
   45.0780   -0.9320    0.0000 O   0  0
   43.6490   -3.4070    0.0000 P   0  0
   44.4740   -3.4070    0.0000 O   0  0
   42.8240   -3.4070    0.0000 O   0  5
   43.6490   -4.2320    0.0000 O   0  0
   42.9340   -4.6440    0.0000 C   0  0
   42.9340   -5.4690    0.0000 C   0  0
   42.2200   -5.8820    0.0000 N   0  3
   41.8080   -5.1670    0.0000 C   0  0
   42.6320   -6.5960    0.0000 C   0  0
   41.5060   -6.2940    0.0000 C   0  0
   25.7870   -1.3440    0.0000 C   0  0
   26.5020   -0.9320    0.0000 C   0  0
   27.2160   -1.3440    0.0000 C   0  0
   27.9310   -0.9320    0.0000 C   0  0
   28.6450   -1.3440    0.0000 C   0  0
   29.3600   -0.9320    0.0000 C   0  0
   30.0740   -1.3440    0.0000 C   0  0
   30.7880   -0.9320    0.0000 C   0  0
   31.5030   -1.3440    0.0000 C   0  0
   32.2170   -0.9320    0.0000 C   0  0
   32.9320   -1.3440    0.0000 C   0  0
   33.6460   -0.9320    0.0000 C   0  0
   34.3610   -1.3440    0.0000 C   0  0
   35.0750   -0.9320    0.0000 C   0  0
   35.7900   -1.3440    0.0000 C   0  0
   36.5040   -0.9320    0.0000 C   0  0
   37.2190   -1.3440    0.0000 C   0  0
   37.9330   -0.9320    0.0000 C   0  0
   38.6480   -1.3440    0.0000 C   0  0
   39.3620   -0.9320    0.0000 C   0  0
   40.0770   -1.3440    0.0000 C   0  0
   40.7910   -0.9320    0.0000 C   0  0
   41.5060   -1.3440    0.0000 C   0  0
   42.2200   -0.9320    0.0000 C   0  0
   42.2200   -0.1070    0.0000 O   0  0
   48.6500    0.3060    0.0000 C   0  0
   47.9360   -0.1070    0.0000 C   0  0
   47.2210    0.3060    0.0000 C   0  0
   47.2210    1.1310    0.0000 C   0  0
   47.9360    1.5430    0.0000 C   0  0
   47.9360    2.3680    0.0000 C   0  0
   48.6500    2.7810    0.0000 C   0  0
   49.3650    2.3680    0.0000 C   0  0
   50.0790    2.7810    0.0000 C   0  0
   50.7940    2.3680    0.0000 C   0  0
   50.7940    1.5430    0.0000 C   0  0
   51.5080    1.1310    0.0000 C   0  0
   51.5080    0.3060    0.0000 C   0  0
   50.7940   -0.1070    0.0000 C   0  0
   50.7940   -0.9320    0.0000 C   0  0
   50.0790   -1.3440    0.0000 C   0  0
   49.3650   -0.9320    0.0000 C   0  0
   48.6500   -1.3440    0.0000 C   0  0
   47.9360   -0.9320    0.0000 C   0  0
   47.2210   -1.3440    0.0000 C   0  0
   46.5070   -0.9320    0.0000 C   0  0
   45.7920   -1.3440    0.0000 C   0  0
   45.7920   -2.1690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08780

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15453

> <Molecular_Formula>
C54H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.703006

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   19.6040   -4.2920    0.0000 C   0  0
   18.8900   -3.8800    0.0000 C   0  0  1  0  0  0
   18.1750   -4.2920    0.0000 C   0  0
   20.3190   -3.8800    0.0000 O   0  0
   17.4610   -3.8800    0.0000 O   0  0
   18.8900   -3.0550    0.0000 O   0  0
   21.0330   -4.2920    0.0000 P   0  0
   21.4460   -3.5780    0.0000 O   0  0
   20.6210   -5.0070    0.0000 O   0  5
   21.7480   -4.7050    0.0000 O   0  0
   22.4620   -4.2920    0.0000 C   0  0
   23.1770   -4.7050    0.0000 C   0  0
   23.8910   -4.2920    0.0000 N   0  3
   24.3040   -5.0070    0.0000 C   0  0
   24.6060   -3.8800    0.0000 C   0  0
   23.4790   -3.5780    0.0000 C   0  0
    0.3140   -3.8800    0.0000 C   0  0
    1.0280   -4.2920    0.0000 C   0  0
    1.7430   -3.8800    0.0000 C   0  0
    2.4570   -4.2920    0.0000 C   0  0
    3.1720   -3.8800    0.0000 C   0  0
    3.8860   -4.2920    0.0000 C   0  0
    4.6000   -3.8800    0.0000 C   0  0
    5.3150   -4.2920    0.0000 C   0  0
    6.0290   -3.8800    0.0000 C   0  0
    6.7440   -4.2920    0.0000 C   0  0
    7.4580   -3.8800    0.0000 C   0  0
    8.1730   -4.2920    0.0000 C   0  0
    8.8870   -3.8800    0.0000 C   0  0
    9.6020   -4.2920    0.0000 C   0  0
   10.3160   -3.8800    0.0000 C   0  0
   11.0310   -4.2920    0.0000 C   0  0
   11.7450   -3.8800    0.0000 C   0  0
   12.4600   -4.2920    0.0000 C   0  0
   13.1740   -3.8800    0.0000 C   0  0
   13.8890   -4.2920    0.0000 C   0  0
   14.6030   -3.8800    0.0000 C   0  0
   15.3180   -4.2920    0.0000 C   0  0
   16.0320   -3.8800    0.0000 C   0  0
   16.7460   -4.2920    0.0000 C   0  0
   16.7460   -5.1170    0.0000 O   0  0
   14.6030    4.3700    0.0000 C   0  0
   14.6030    3.5450    0.0000 C   0  0
   15.3180    3.1330    0.0000 C   0  0
   15.3180    2.3080    0.0000 C   0  0
   14.6030    1.8950    0.0000 C   0  0
   14.6030    1.0700    0.0000 C   0  0
   13.8890    0.6580    0.0000 C   0  0
   13.1740    1.0700    0.0000 C   0  0
   12.4600    0.6580    0.0000 C   0  0
   12.4600   -0.1670    0.0000 C   0  0
   13.1740   -0.5800    0.0000 C   0  0
   13.1740   -1.4050    0.0000 C   0  0
   13.8890   -1.8170    0.0000 C   0  0
   14.6030   -1.4050    0.0000 C   0  0
   14.6030   -0.5800    0.0000 C   0  0
   15.3180   -0.1670    0.0000 C   0  0
   16.0320   -0.5800    0.0000 C   0  0
   16.7460   -0.1670    0.0000 C   0  0
   17.4610   -0.5800    0.0000 C   0  0
   17.4610   -1.4050    0.0000 C   0  0
   18.1750   -1.8170    0.0000 C   0  0
   18.1750   -2.6420    0.0000 C   0  0
   17.4610   -3.0550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08781

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15454

> <Molecular_Formula>
C54H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.687356

$$$$

  SciTegic01210910592D

 66 65  0  0  1  0            999 V2000
   45.2410  -16.4880    0.0000 C   0  0
   45.2410  -17.3130    0.0000 C   0  0  1  0  0  0
   44.5260  -17.7260    0.0000 C   0  0
   45.9550  -16.0760    0.0000 O   0  0
   43.8120  -17.3130    0.0000 O   0  0
   45.9550  -17.7260    0.0000 O   0  0
   45.9550  -15.2500    0.0000 P   0  0
   45.1300  -15.2500    0.0000 O   0  0
   46.7800  -15.2500    0.0000 O   0  5
   45.9550  -14.4260    0.0000 O   0  0
   46.6700  -14.0130    0.0000 C   0  0
   46.6700  -13.1880    0.0000 C   0  0
   47.3840  -12.7760    0.0000 N   0  3
   47.7970  -13.4900    0.0000 C   0  0
   46.9720  -12.0610    0.0000 C   0  0
   48.0990  -12.3630    0.0000 C   0  0
   26.6640  -17.3130    0.0000 C   0  0
   27.3790  -17.7260    0.0000 C   0  0
   28.0930  -17.3130    0.0000 C   0  0
   28.8080  -17.7260    0.0000 C   0  0
   29.5220  -17.3130    0.0000 C   0  0
   30.2370  -17.7260    0.0000 C   0  0
   30.9510  -17.3130    0.0000 C   0  0
   31.6660  -17.7260    0.0000 C   0  0
   32.3800  -17.3130    0.0000 C   0  0
   33.0950  -17.7260    0.0000 C   0  0
   33.8090  -17.3130    0.0000 C   0  0
   34.5240  -17.7260    0.0000 C   0  0
   35.2380  -17.3130    0.0000 C   0  0
   35.9530  -17.7260    0.0000 C   0  0
   36.6670  -17.3130    0.0000 C   0  0
   37.3820  -17.7260    0.0000 C   0  0
   38.0960  -17.3130    0.0000 C   0  0
   38.8100  -17.7260    0.0000 C   0  0
   39.5250  -17.3130    0.0000 C   0  0
   40.2400  -17.7260    0.0000 C   0  0
   40.9540  -17.3130    0.0000 C   0  0
   41.6680  -17.7260    0.0000 C   0  0
   42.3830  -17.3130    0.0000 C   0  0
   43.0970  -17.7260    0.0000 C   0  0
   43.0970  -18.5500    0.0000 O   0  0
   63.1020  -17.7260    0.0000 C   0  0
   62.3880  -17.3130    0.0000 C   0  0
   61.6740  -17.7260    0.0000 C   0  0
   60.9590  -17.3130    0.0000 C   0  0
   60.2450  -17.7260    0.0000 C   0  0
   59.5300  -17.3130    0.0000 C   0  0
   58.8160  -17.7260    0.0000 C   0  0
   58.1010  -17.3130    0.0000 C   0  0
   57.3870  -17.7260    0.0000 C   0  0
   56.6720  -17.3130    0.0000 C   0  0
   55.9580  -17.7260    0.0000 C   0  0
   55.2430  -17.3130    0.0000 C   0  0
   54.5290  -17.7260    0.0000 C   0  0
   53.8140  -17.3130    0.0000 C   0  0
   53.1000  -17.7260    0.0000 C   0  0
   52.3860  -17.3130    0.0000 C   0  0
   51.6710  -17.7260    0.0000 C   0  0
   50.9560  -17.3130    0.0000 C   0  0
   50.2420  -17.7260    0.0000 C   0  0
   49.5280  -17.3130    0.0000 C   0  0
   48.8130  -17.7260    0.0000 C   0  0
   48.0990  -17.3130    0.0000 C   0  0
   47.3840  -17.7260    0.0000 C   0  0
   46.6700  -17.3130    0.0000 C   0  0
   46.6700  -16.4880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 65  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/24:0)
LMGP01011159

> <Source_Id>
HMDB08782
LMGP01011159

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(24:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
15455

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 66 65  0  0  1  0            999 V2000
   45.4910   -0.7320    0.0000 C   0  0
   45.4910    0.0930    0.0000 C   0  0  1  0  0  0
   44.7770    0.5050    0.0000 C   0  0
   44.7770   -1.1450    0.0000 O   0  0
   44.0620    0.0930    0.0000 O   0  0
   46.2060    0.5050    0.0000 O   0  0
   44.7770   -1.9700    0.0000 P   0  0
   45.6020   -1.9700    0.0000 O   0  0
   43.9520   -1.9700    0.0000 O   0  5
   44.7770   -2.7950    0.0000 O   0  0
   44.0620   -3.2070    0.0000 C   0  0
   44.0620   -4.0320    0.0000 C   0  0
   43.3480   -4.4450    0.0000 N   0  3
   42.9350   -3.7300    0.0000 C   0  0
   43.7600   -5.1590    0.0000 C   0  0
   42.6330   -4.8570    0.0000 C   0  0
   26.9150    0.0930    0.0000 C   0  0
   27.6290    0.5050    0.0000 C   0  0
   28.3440    0.0930    0.0000 C   0  0
   29.0580    0.5050    0.0000 C   0  0
   29.7730    0.0930    0.0000 C   0  0
   30.4870    0.5050    0.0000 C   0  0
   31.2020    0.0930    0.0000 C   0  0
   31.9160    0.5050    0.0000 C   0  0
   32.6310    0.0930    0.0000 C   0  0
   33.3450    0.5050    0.0000 C   0  0
   34.0600    0.0930    0.0000 C   0  0
   34.7740    0.5050    0.0000 C   0  0
   35.4880    0.0930    0.0000 C   0  0
   36.2030    0.5050    0.0000 C   0  0
   36.9180    0.0930    0.0000 C   0  0
   37.6320    0.5050    0.0000 C   0  0
   38.3460    0.0930    0.0000 C   0  0
   39.0610    0.5050    0.0000 C   0  0
   39.7750    0.0930    0.0000 C   0  0
   40.4900    0.5050    0.0000 C   0  0
   41.2040    0.0930    0.0000 C   0  0
   41.9190    0.5050    0.0000 C   0  0
   42.6330    0.0930    0.0000 C   0  0
   43.3480    0.5050    0.0000 C   0  0
   43.3480    1.3300    0.0000 O   0  0
   54.7790    5.4550    0.0000 C   0  0
   55.4940    5.0430    0.0000 C   0  0
   55.4940    4.2180    0.0000 C   0  0
   56.2080    3.8050    0.0000 C   0  0
   56.2080    2.9800    0.0000 C   0  0
   56.9230    2.5680    0.0000 C   0  0
   56.9230    1.7430    0.0000 C   0  0
   57.6370    1.3300    0.0000 C   0  0
   57.6370    0.5050    0.0000 C   0  0
   56.9230    0.0930    0.0000 C   0  0
   56.2080    0.5050    0.0000 C   0  0
   55.4940    0.0930    0.0000 C   0  0
   54.7790    0.5050    0.0000 C   0  0
   54.0650    0.0930    0.0000 C   0  0
   53.3500    0.5050    0.0000 C   0  0
   52.6360    0.0930    0.0000 C   0  0
   51.9210    0.5050    0.0000 C   0  0
   51.2070    0.0930    0.0000 C   0  0
   50.4920    0.5050    0.0000 C   0  0
   49.7780    0.0930    0.0000 C   0  0
   49.0640    0.5050    0.0000 C   0  0
   48.3490    0.0930    0.0000 C   0  0
   47.6350    0.5050    0.0000 C   0  0
   46.9200    0.0930    0.0000 C   0  0
   46.9200   -0.7320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 65  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/24:1(15Z))

> <Source_Id>
HMDB08783

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15456

> <Molecular_Formula>
C56H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
955.796906

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.7040   -1.1640    0.0000 C   0  0
   17.9890   -0.7520    0.0000 C   0  0
   17.2750   -1.1640    0.0000 C   0  0
   19.4180   -0.7520    0.0000 O   0  0
   16.5600   -0.7520    0.0000 O   0  0
   17.9890    0.0730    0.0000 O   0  0
   20.1330   -1.1640    0.0000 P   0  0
   20.5450   -0.4500    0.0000 O   0  0
   19.7200   -1.8790    0.0000 O   0  5
   20.8470   -1.5770    0.0000 O   0  0
   21.5620   -1.1640    0.0000 C   0  0
   22.2760   -1.5770    0.0000 C   0  0
   22.9910   -1.1640    0.0000 N   0  3
   23.4030   -1.8790    0.0000 C   0  0
   23.7050   -0.7520    0.0000 C   0  0
   22.5780   -0.4500    0.0000 C   0  0
   -0.5870   -0.7520    0.0000 C   0  0
    0.1280   -1.1640    0.0000 C   0  0
    0.8420   -0.7520    0.0000 C   0  0
    1.5560   -1.1640    0.0000 C   0  0
    2.2710   -0.7520    0.0000 C   0  0
    2.9850   -1.1640    0.0000 C   0  0
    3.7000   -0.7520    0.0000 C   0  0
    4.4140   -1.1640    0.0000 C   0  0
    5.1290   -0.7520    0.0000 C   0  0
    5.8430   -1.1640    0.0000 C   0  0
    6.5580   -0.7520    0.0000 C   0  0
    7.2720   -1.1640    0.0000 C   0  0
    7.9870   -0.7520    0.0000 C   0  0
    8.7010   -1.1640    0.0000 C   0  0
    9.4160   -0.7520    0.0000 C   0  0
   10.1300   -1.1640    0.0000 C   0  0
   10.8450   -0.7520    0.0000 C   0  0
   11.5590   -1.1640    0.0000 C   0  0
   12.2740   -0.7520    0.0000 C   0  0
   12.9880   -1.1640    0.0000 C   0  0
   13.7020   -0.7520    0.0000 C   0  0
   14.4170   -1.1640    0.0000 C   0  0
   15.1310   -0.7520    0.0000 C   0  0
   15.8460   -1.1640    0.0000 C   0  0
   15.8460   -1.9890    0.0000 O   0  0
   17.2750    0.4860    0.0000 C   0  0
   17.2750    1.3110    0.0000 C   0  0
   17.9890    1.7230    0.0000 C   0  0
   18.7040    1.3110    0.0000 C   0  0
   19.4180    1.7230    0.0000 C   0  0
   20.1330    1.3110    0.0000 C   0  0
   20.8470    1.7230    0.0000 C   0  0
   21.5620    1.3110    0.0000 C   0  0
   22.2760    1.7230    0.0000 C   0  0
   22.9910    1.3110    0.0000 C   0  0
   23.7050    1.7230    0.0000 C   0  0
   24.4200    1.3110    0.0000 C   0  0
   25.1340    1.7230    0.0000 C   0  0
   25.8480    1.3110    0.0000 C   0  0
   26.5630    1.7230    0.0000 C   0  0
   27.2770    1.3110    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/dm16:0)

> <Source_Id>
HMDB08784

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
15457

> <Molecular_Formula>
C48H96NO7P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.692441

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.0220   -2.7780    0.0000 C   0  0
   17.3070   -2.3650    0.0000 C   0  0
   16.5920   -2.7780    0.0000 C   0  0
   18.7360   -2.3650    0.0000 O   0  0
   15.8780   -2.3650    0.0000 O   0  0
   17.3070   -1.5400    0.0000 O   0  0
   19.4500   -2.7780    0.0000 P   0  0
   19.8630   -2.0630    0.0000 O   0  0
   19.0380   -3.4920    0.0000 O   0  5
   20.1650   -3.1900    0.0000 O   0  0
   20.8790   -2.7780    0.0000 C   0  0
   21.5940   -3.1900    0.0000 C   0  0
   22.3080   -2.7780    0.0000 N   0  3
   22.7210   -3.4920    0.0000 C   0  0
   23.0230   -2.3650    0.0000 C   0  0
   21.8960   -2.0630    0.0000 C   0  0
   -1.2690   -2.3650    0.0000 C   0  0
   -0.5550   -2.7780    0.0000 C   0  0
    0.1600   -2.3650    0.0000 C   0  0
    0.8740   -2.7780    0.0000 C   0  0
    1.5890   -2.3650    0.0000 C   0  0
    2.3030   -2.7780    0.0000 C   0  0
    3.0180   -2.3650    0.0000 C   0  0
    3.7320   -2.7780    0.0000 C   0  0
    4.4460   -2.3650    0.0000 C   0  0
    5.1610   -2.7780    0.0000 C   0  0
    5.8760   -2.3650    0.0000 C   0  0
    6.5900   -2.7780    0.0000 C   0  0
    7.3040   -2.3650    0.0000 C   0  0
    8.0190   -2.7780    0.0000 C   0  0
    8.7330   -2.3650    0.0000 C   0  0
    9.4480   -2.7780    0.0000 C   0  0
   10.1620   -2.3650    0.0000 C   0  0
   10.8770   -2.7780    0.0000 C   0  0
   11.5910   -2.3650    0.0000 C   0  0
   12.3060   -2.7780    0.0000 C   0  0
   13.0200   -2.3650    0.0000 C   0  0
   13.7350   -2.7780    0.0000 C   0  0
   14.4490   -2.3650    0.0000 C   0  0
   15.1640   -2.7780    0.0000 C   0  0
   15.1640   -3.6030    0.0000 O   0  0
   16.5920   -1.1280    0.0000 C   0  0
   16.5920   -0.3030    0.0000 C   0  0
   17.3070    0.1100    0.0000 C   0  0
   18.0220   -0.3030    0.0000 C   0  0
   18.7360    0.1100    0.0000 C   0  0
   19.4500   -0.3030    0.0000 C   0  0
   20.1650    0.1100    0.0000 C   0  0
   20.8790   -0.3030    0.0000 C   0  0
   21.5940    0.1100    0.0000 C   0  0
   22.3080   -0.3030    0.0000 C   0  0
   23.0230    0.1100    0.0000 C   0  0
   23.7370   -0.3030    0.0000 C   0  0
   24.4520    0.1100    0.0000 C   0  0
   25.1660   -0.3030    0.0000 C   0  0
   25.8810    0.1100    0.0000 C   0  0
   26.5950   -0.3030    0.0000 C   0  0
   27.3100    0.1100    0.0000 C   0  0
   28.0240   -0.3030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/dm18:0)

> <Source_Id>
HMDB08785

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
15458

> <Molecular_Formula>
C50H100NO7P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.723741

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.4320   -3.1010    0.0000 C   0  0
   17.7180   -2.6890    0.0000 C   0  0
   17.0040   -3.1010    0.0000 C   0  0
   19.1470   -2.6890    0.0000 O   0  0
   16.2890   -2.6890    0.0000 O   0  0
   17.7180   -1.8640    0.0000 O   0  0
   19.8610   -3.1010    0.0000 P   0  0
   20.2740   -2.3870    0.0000 O   0  0
   19.4490   -3.8160    0.0000 O   0  5
   20.5760   -3.5140    0.0000 O   0  0
   21.2900   -3.1010    0.0000 C   0  0
   22.0050   -3.5140    0.0000 C   0  0
   22.7190   -3.1010    0.0000 N   0  3
   23.1320   -3.8160    0.0000 C   0  0
   23.4340   -2.6890    0.0000 C   0  0
   22.3070   -2.3870    0.0000 C   0  0
   -0.8580   -2.6890    0.0000 C   0  0
   -0.1440   -3.1010    0.0000 C   0  0
    0.5710   -2.6890    0.0000 C   0  0
    1.2850   -3.1010    0.0000 C   0  0
    2.0000   -2.6890    0.0000 C   0  0
    2.7140   -3.1010    0.0000 C   0  0
    3.4290   -2.6890    0.0000 C   0  0
    4.1430   -3.1010    0.0000 C   0  0
    4.8580   -2.6890    0.0000 C   0  0
    5.5720   -3.1010    0.0000 C   0  0
    6.2860   -2.6890    0.0000 C   0  0
    7.0010   -3.1010    0.0000 C   0  0
    7.7150   -2.6890    0.0000 C   0  0
    8.4300   -3.1010    0.0000 C   0  0
    9.1440   -2.6890    0.0000 C   0  0
    9.8590   -3.1010    0.0000 C   0  0
   10.5730   -2.6890    0.0000 C   0  0
   11.2880   -3.1010    0.0000 C   0  0
   12.0020   -2.6890    0.0000 C   0  0
   12.7170   -3.1010    0.0000 C   0  0
   13.4310   -2.6890    0.0000 C   0  0
   14.1460   -3.1010    0.0000 C   0  0
   14.8600   -2.6890    0.0000 C   0  0
   15.5750   -3.1010    0.0000 C   0  0
   15.5750   -3.9260    0.0000 O   0  0
   17.0040   -1.4510    0.0000 C   0  0
   17.0040   -0.6260    0.0000 C   0  0
   17.7180   -0.2140    0.0000 C   0  0
   17.7180    0.6110    0.0000 C   0  0
   18.4320    1.0240    0.0000 C   0  0
   18.4320    1.8490    0.0000 C   0  0
   19.1470    2.2610    0.0000 C   0  0
   19.1470    3.0860    0.0000 C   0  0
   19.8610    3.4990    0.0000 C   0  0
   19.8610    4.3240    0.0000 C   0  0
   20.5760    4.7360    0.0000 C   0  0
   21.2900    4.3240    0.0000 C   0  0
   21.2900    3.4990    0.0000 C   0  0
   20.5760    3.0860    0.0000 C   0  0
   20.5760    2.2610    0.0000 C   0  0
   19.8610    1.8490    0.0000 C   0  0
   19.8610    1.0240    0.0000 C   0  0
   19.1470    0.6110    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/dm18:1(11Z))

> <Source_Id>
HMDB08786

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15459

> <Molecular_Formula>
C50H98NO7P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.708091

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.7560   -4.3320    0.0000 C   0  0
   18.0410   -3.9200    0.0000 C   0  0
   17.3270   -4.3320    0.0000 C   0  0
   19.4700   -3.9200    0.0000 O   0  0
   16.6120   -3.9200    0.0000 O   0  0
   18.0410   -3.0950    0.0000 O   0  0
   20.1840   -4.3320    0.0000 P   0  0
   20.5970   -3.6180    0.0000 O   0  0
   19.7720   -5.0470    0.0000 O   0  5
   20.8990   -4.7450    0.0000 O   0  0
   21.6140   -4.3320    0.0000 C   0  0
   22.3280   -4.7450    0.0000 C   0  0
   23.0420   -4.3320    0.0000 N   0  3
   23.4550   -5.0470    0.0000 C   0  0
   23.7570   -3.9200    0.0000 C   0  0
   22.6300   -3.6180    0.0000 C   0  0
   -0.5350   -3.9200    0.0000 C   0  0
    0.1790   -4.3320    0.0000 C   0  0
    0.8940   -3.9200    0.0000 C   0  0
    1.6080   -4.3320    0.0000 C   0  0
    2.3230   -3.9200    0.0000 C   0  0
    3.0370   -4.3320    0.0000 C   0  0
    3.7520   -3.9200    0.0000 C   0  0
    4.4660   -4.3320    0.0000 C   0  0
    5.1810   -3.9200    0.0000 C   0  0
    5.8950   -4.3320    0.0000 C   0  0
    6.6100   -3.9200    0.0000 C   0  0
    7.3240   -4.3320    0.0000 C   0  0
    8.0390   -3.9200    0.0000 C   0  0
    8.7530   -4.3320    0.0000 C   0  0
    9.4680   -3.9200    0.0000 C   0  0
   10.1820   -4.3320    0.0000 C   0  0
   10.8960   -3.9200    0.0000 C   0  0
   11.6110   -4.3320    0.0000 C   0  0
   12.3250   -3.9200    0.0000 C   0  0
   13.0400   -4.3320    0.0000 C   0  0
   13.7540   -3.9200    0.0000 C   0  0
   14.4690   -4.3320    0.0000 C   0  0
   15.1830   -3.9200    0.0000 C   0  0
   15.8980   -4.3320    0.0000 C   0  0
   15.8980   -5.1570    0.0000 O   0  0
   17.3270   -2.6820    0.0000 C   0  0
   17.3270   -1.8570    0.0000 C   0  0
   18.0410   -1.4450    0.0000 C   0  0
   18.0410   -0.6200    0.0000 C   0  0
   18.7560   -0.2070    0.0000 C   0  0
   18.7560    0.6180    0.0000 C   0  0
   19.4700    1.0300    0.0000 C   0  0
   19.4700    1.8550    0.0000 C   0  0
   20.1840    2.2680    0.0000 C   0  0
   20.8990    1.8550    0.0000 C   0  0
   20.8990    1.0300    0.0000 C   0  0
   20.1840    0.6180    0.0000 C   0  0
   20.1840   -0.2070    0.0000 C   0  0
   19.4700   -0.6200    0.0000 C   0  0
   19.4700   -1.4450    0.0000 C   0  0
   18.7560   -1.8570    0.0000 C   0  0
   18.7560   -2.6820    0.0000 C   0  0
   19.4700   -3.0950    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:0/dm18:1(9Z))

> <Source_Id>
HMDB08787

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15460

> <Molecular_Formula>
C50H98NO7P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.708091

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   36.8240  -13.9260    0.0000 C   0  0
   36.8240  -14.7510    0.0000 C   0  0  1  0  0  0
   36.1090  -15.1640    0.0000 C   0  0
   37.5380  -13.5140    0.0000 O   0  0
   35.3950  -14.7510    0.0000 O   0  0
   37.5380  -15.1640    0.0000 O   0  0
   37.5380  -12.6890    0.0000 P   0  0
   36.7130  -12.6890    0.0000 O   0  0
   38.3630  -12.6890    0.0000 O   0  5
   37.5380  -11.8640    0.0000 O   0  0
   38.2530  -11.4510    0.0000 C   0  0
   38.2530  -10.6260    0.0000 C   0  0
   38.9670  -10.2140    0.0000 N   0  3
   39.3800  -10.9280    0.0000 C   0  0
   38.5550   -9.4990    0.0000 C   0  0
   39.6820   -9.8010    0.0000 C   0  0
   30.3940  -15.9890    0.0000 C   0  0
   29.6790  -16.4010    0.0000 C   0  0
   28.9650  -15.9890    0.0000 C   0  0
   28.2500  -16.4010    0.0000 C   0  0
   27.5360  -15.9890    0.0000 C   0  0
   26.8210  -16.4010    0.0000 C   0  0
   26.1070  -15.9890    0.0000 C   0  0
   25.3920  -16.4010    0.0000 C   0  0
   24.6780  -15.9890    0.0000 C   0  0
   24.6780  -15.1640    0.0000 C   0  0
   25.3920  -14.7510    0.0000 C   0  0
   26.1070  -15.1640    0.0000 C   0  0
   26.8210  -14.7510    0.0000 C   0  0
   27.5360  -15.1640    0.0000 C   0  0
   28.2500  -14.7510    0.0000 C   0  0
   28.9650  -15.1640    0.0000 C   0  0
   29.6790  -14.7510    0.0000 C   0  0
   30.3940  -15.1640    0.0000 C   0  0
   31.1080  -14.7510    0.0000 C   0  0
   31.8220  -15.1640    0.0000 C   0  0
   32.5370  -14.7510    0.0000 C   0  0
   33.2510  -15.1640    0.0000 C   0  0
   33.9660  -14.7510    0.0000 C   0  0
   34.6800  -15.1640    0.0000 C   0  0
   34.6800  -15.9890    0.0000 O   0  0
   47.5410  -15.1640    0.0000 C   0  0
   46.8260  -14.7510    0.0000 C   0  0
   46.1120  -15.1640    0.0000 C   0  0
   45.3970  -14.7510    0.0000 C   0  0
   44.6830  -15.1640    0.0000 C   0  0
   43.9680  -14.7510    0.0000 C   0  0
   43.2540  -15.1640    0.0000 C   0  0
   42.5400  -14.7510    0.0000 C   0  0
   41.8250  -15.1640    0.0000 C   0  0
   41.1110  -14.7510    0.0000 C   0  0
   40.3960  -15.1640    0.0000 C   0  0
   39.6820  -14.7510    0.0000 C   0  0
   38.9670  -15.1640    0.0000 C   0  0
   38.2530  -14.7510    0.0000 C   0  0
   38.2530  -13.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/14:0)

> <Source_Id>
HMDB08788

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15461

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   35.5250   -9.2160    0.0000 C   0  0
   35.5250   -8.3910    0.0000 C   0  0  1  0  0  0
   34.8110   -7.9790    0.0000 C   0  0
   34.8110   -9.6290    0.0000 O   0  0
   34.0960   -8.3910    0.0000 O   0  0
   36.2400   -7.9790    0.0000 O   0  0
   34.8110  -10.4540    0.0000 P   0  0
   35.6360  -10.4540    0.0000 O   0  0
   33.9860  -10.4540    0.0000 O   0  5
   34.8110  -11.2790    0.0000 O   0  0
   34.0960  -11.6910    0.0000 C   0  0
   34.0960  -12.5160    0.0000 C   0  0
   33.3820  -12.9290    0.0000 N   0  3
   32.9700  -12.2140    0.0000 C   0  0
   33.7940  -13.6430    0.0000 C   0  0
   32.6670  -13.3410    0.0000 C   0  0
   25.5230  -13.3410    0.0000 C   0  0
   24.8080  -12.9290    0.0000 C   0  0
   24.8080  -12.1040    0.0000 C   0  0
   24.0940  -11.6910    0.0000 C   0  0
   24.0940  -10.8660    0.0000 C   0  0
   23.3790  -10.4540    0.0000 C   0  0
   23.3790   -9.6290    0.0000 C   0  0
   22.6650   -9.2160    0.0000 C   0  0
   22.6650   -8.3910    0.0000 C   0  0
   23.3790   -7.9790    0.0000 C   0  0
   24.0940   -8.3910    0.0000 C   0  0
   24.8080   -7.9790    0.0000 C   0  0
   25.5230   -8.3910    0.0000 C   0  0
   26.2370   -7.9790    0.0000 C   0  0
   26.9520   -8.3910    0.0000 C   0  0
   27.6660   -7.9790    0.0000 C   0  0
   28.3810   -8.3910    0.0000 C   0  0
   29.0950   -7.9790    0.0000 C   0  0
   29.8100   -8.3910    0.0000 C   0  0
   30.5240   -7.9790    0.0000 C   0  0
   31.2390   -8.3910    0.0000 C   0  0
   31.9530   -7.9790    0.0000 C   0  0
   32.6670   -8.3910    0.0000 C   0  0
   33.3820   -7.9790    0.0000 C   0  0
   33.3820   -7.1540    0.0000 O   0  0
   41.9560   -5.5040    0.0000 C   0  0
   42.6700   -5.9160    0.0000 C   0  0
   42.6700   -6.7410    0.0000 C   0  0
   43.3850   -7.1540    0.0000 C   0  0
   43.3850   -7.9790    0.0000 C   0  0
   42.6700   -8.3910    0.0000 C   0  0
   41.9560   -7.9790    0.0000 C   0  0
   41.2410   -8.3910    0.0000 C   0  0
   40.5270   -7.9790    0.0000 C   0  0
   39.8120   -8.3910    0.0000 C   0  0
   39.0980   -7.9790    0.0000 C   0  0
   38.3830   -8.3910    0.0000 C   0  0
   37.6690   -7.9790    0.0000 C   0  0
   36.9540   -8.3910    0.0000 C   0  0
   36.9540   -9.2160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/14:1(9Z))

> <Source_Id>
HMDB08789

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15462

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   36.3360   -5.8980    0.0000 C   0  0
   36.3360   -5.0730    0.0000 C   0  0  1  0  0  0
   35.6220   -4.6610    0.0000 C   0  0
   35.6220   -6.3110    0.0000 O   0  0
   34.9070   -5.0730    0.0000 O   0  0
   37.0510   -4.6610    0.0000 O   0  0
   35.6220   -7.1360    0.0000 P   0  0
   36.4470   -7.1360    0.0000 O   0  0
   34.7970   -7.1360    0.0000 O   0  5
   35.6220   -7.9610    0.0000 O   0  0
   34.9070   -8.3730    0.0000 C   0  0
   34.9070   -9.1980    0.0000 C   0  0
   34.1930   -9.6110    0.0000 N   0  3
   33.7800   -8.8960    0.0000 C   0  0
   34.6050  -10.3250    0.0000 C   0  0
   33.4780  -10.0230    0.0000 C   0  0
   26.3340  -10.0230    0.0000 C   0  0
   25.6190   -9.6110    0.0000 C   0  0
   25.6190   -8.7860    0.0000 C   0  0
   24.9050   -8.3730    0.0000 C   0  0
   24.9050   -7.5480    0.0000 C   0  0
   24.1900   -7.1360    0.0000 C   0  0
   24.1900   -6.3110    0.0000 C   0  0
   23.4760   -5.8980    0.0000 C   0  0
   23.4760   -5.0730    0.0000 C   0  0
   24.1900   -4.6610    0.0000 C   0  0
   24.9050   -5.0730    0.0000 C   0  0
   25.6190   -4.6610    0.0000 C   0  0
   26.3340   -5.0730    0.0000 C   0  0
   27.0480   -4.6610    0.0000 C   0  0
   27.7620   -5.0730    0.0000 C   0  0
   28.4770   -4.6610    0.0000 C   0  0
   29.1920   -5.0730    0.0000 C   0  0
   29.9060   -4.6610    0.0000 C   0  0
   30.6200   -5.0730    0.0000 C   0  0
   31.3350   -4.6610    0.0000 C   0  0
   32.0490   -5.0730    0.0000 C   0  0
   32.7640   -4.6610    0.0000 C   0  0
   33.4780   -5.0730    0.0000 C   0  0
   34.1930   -4.6610    0.0000 C   0  0
   34.1930   -3.8360    0.0000 O   0  0
   47.7680   -5.0730    0.0000 C   0  0
   47.0530   -4.6610    0.0000 C   0  0
   46.3390   -5.0730    0.0000 C   0  0
   45.6240   -4.6610    0.0000 C   0  0
   44.9100   -5.0730    0.0000 C   0  0
   44.1950   -4.6610    0.0000 C   0  0
   43.4810   -5.0730    0.0000 C   0  0
   42.7660   -4.6610    0.0000 C   0  0
   42.0520   -5.0730    0.0000 C   0  0
   41.3380   -4.6610    0.0000 C   0  0
   40.6230   -5.0730    0.0000 C   0  0
   39.9080   -4.6610    0.0000 C   0  0
   39.1940   -5.0730    0.0000 C   0  0
   38.4800   -4.6610    0.0000 C   0  0
   37.7650   -5.0730    0.0000 C   0  0
   37.7650   -5.8980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/15:0)

> <Source_Id>
HMDB08790

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15463

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   37.8630  -12.9120    0.0000 C   0  0
   37.8630  -13.7370    0.0000 C   0  0  1  0  0  0
   37.1490  -14.1500    0.0000 C   0  0
   38.5780  -12.5000    0.0000 O   0  0
   36.4340  -13.7370    0.0000 O   0  0
   38.5780  -14.1500    0.0000 O   0  0
   38.5780  -11.6740    0.0000 P   0  0
   37.7530  -11.6740    0.0000 O   0  0
   39.4030  -11.6740    0.0000 O   0  5
   38.5780  -10.8500    0.0000 O   0  0
   39.2920  -10.4370    0.0000 C   0  0
   39.2920   -9.6120    0.0000 C   0  0
   40.0070   -9.2000    0.0000 N   0  3
   40.4190   -9.9140    0.0000 C   0  0
   39.5940   -8.4850    0.0000 C   0  0
   40.7210   -8.7870    0.0000 C   0  0
   31.4330  -14.9740    0.0000 C   0  0
   30.7190  -15.3870    0.0000 C   0  0
   30.0040  -14.9740    0.0000 C   0  0
   29.2900  -15.3870    0.0000 C   0  0
   28.5750  -14.9740    0.0000 C   0  0
   27.8610  -15.3870    0.0000 C   0  0
   27.1460  -14.9740    0.0000 C   0  0
   26.4320  -15.3870    0.0000 C   0  0
   25.7170  -14.9740    0.0000 C   0  0
   25.7170  -14.1500    0.0000 C   0  0
   26.4320  -13.7370    0.0000 C   0  0
   27.1460  -14.1500    0.0000 C   0  0
   27.8610  -13.7370    0.0000 C   0  0
   28.5750  -14.1500    0.0000 C   0  0
   29.2900  -13.7370    0.0000 C   0  0
   30.0040  -14.1500    0.0000 C   0  0
   30.7190  -13.7370    0.0000 C   0  0
   31.4330  -14.1500    0.0000 C   0  0
   32.1480  -13.7370    0.0000 C   0  0
   32.8620  -14.1500    0.0000 C   0  0
   33.5770  -13.7370    0.0000 C   0  0
   34.2910  -14.1500    0.0000 C   0  0
   35.0060  -13.7370    0.0000 C   0  0
   35.7200  -14.1500    0.0000 C   0  0
   35.7200  -14.9740    0.0000 O   0  0
   50.0100  -14.1500    0.0000 C   0  0
   49.2950  -13.7370    0.0000 C   0  0
   48.5800  -14.1500    0.0000 C   0  0
   47.8660  -13.7370    0.0000 C   0  0
   47.1520  -14.1500    0.0000 C   0  0
   46.4370  -13.7370    0.0000 C   0  0
   45.7230  -14.1500    0.0000 C   0  0
   45.0080  -13.7370    0.0000 C   0  0
   44.2940  -14.1500    0.0000 C   0  0
   43.5790  -13.7370    0.0000 C   0  0
   42.8650  -14.1500    0.0000 C   0  0
   42.1500  -13.7370    0.0000 C   0  0
   41.4360  -14.1500    0.0000 C   0  0
   40.7210  -13.7370    0.0000 C   0  0
   40.0070  -14.1500    0.0000 C   0  0
   39.2920  -13.7370    0.0000 C   0  0
   39.2920  -12.9120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/16:0)

> <Source_Id>
HMDB08791

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15464

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   34.7920  -10.5220    0.0000 C   0  0
   34.7920   -9.6970    0.0000 C   0  0  1  0  0  0
   34.0770   -9.2840    0.0000 C   0  0
   34.0770  -10.9340    0.0000 O   0  0
   33.3630   -9.6970    0.0000 O   0  0
   35.5060   -9.2840    0.0000 O   0  0
   34.0770  -11.7590    0.0000 P   0  0
   34.9020  -11.7590    0.0000 O   0  0
   33.2520  -11.7590    0.0000 O   0  5
   34.0770  -12.5840    0.0000 O   0  0
   33.3630  -12.9970    0.0000 C   0  0
   33.3630  -13.8220    0.0000 C   0  0
   32.6480  -14.2340    0.0000 N   0  3
   32.2360  -13.5200    0.0000 C   0  0
   33.0610  -14.9490    0.0000 C   0  0
   31.9340  -14.6470    0.0000 C   0  0
   24.7890  -14.6470    0.0000 C   0  0
   24.0740  -14.2340    0.0000 C   0  0
   24.0740  -13.4090    0.0000 C   0  0
   23.3600  -12.9970    0.0000 C   0  0
   23.3600  -12.1720    0.0000 C   0  0
   22.6460  -11.7590    0.0000 C   0  0
   22.6460  -10.9340    0.0000 C   0  0
   21.9310  -10.5220    0.0000 C   0  0
   21.9310   -9.6970    0.0000 C   0  0
   22.6460   -9.2840    0.0000 C   0  0
   23.3600   -9.6970    0.0000 C   0  0
   24.0740   -9.2840    0.0000 C   0  0
   24.7890   -9.6970    0.0000 C   0  0
   25.5030   -9.2840    0.0000 C   0  0
   26.2180   -9.6970    0.0000 C   0  0
   26.9320   -9.2840    0.0000 C   0  0
   27.6470   -9.6970    0.0000 C   0  0
   28.3610   -9.2840    0.0000 C   0  0
   29.0760   -9.6970    0.0000 C   0  0
   29.7900   -9.2840    0.0000 C   0  0
   30.5050   -9.6970    0.0000 C   0  0
   31.2190   -9.2840    0.0000 C   0  0
   31.9340   -9.6970    0.0000 C   0  0
   32.6480   -9.2840    0.0000 C   0  0
   32.6480   -8.4590    0.0000 O   0  0
   40.5070   -5.5720    0.0000 C   0  0
   41.2220   -5.9840    0.0000 C   0  0
   41.2220   -6.8090    0.0000 C   0  0
   41.9360   -7.2220    0.0000 C   0  0
   41.9360   -8.0470    0.0000 C   0  0
   42.6510   -8.4590    0.0000 C   0  0
   42.6510   -9.2840    0.0000 C   0  0
   41.9360   -9.6970    0.0000 C   0  0
   41.2220   -9.2840    0.0000 C   0  0
   40.5070   -9.6970    0.0000 C   0  0
   39.7930   -9.2840    0.0000 C   0  0
   39.0780   -9.6970    0.0000 C   0  0
   38.3640   -9.2840    0.0000 C   0  0
   37.6490   -9.6970    0.0000 C   0  0
   36.9350   -9.2840    0.0000 C   0  0
   36.2200   -9.6970    0.0000 C   0  0
   36.2200  -10.5220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/16:1(9Z))

> <Source_Id>
HMDB08792

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15465

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   39.0940  -12.2080    0.0000 C   0  0
   39.0940  -13.0330    0.0000 C   0  0  1  0  0  0
   38.3790  -13.4450    0.0000 C   0  0
   39.8080  -11.7950    0.0000 O   0  0
   37.6650  -13.0330    0.0000 O   0  0
   39.8080  -13.4450    0.0000 O   0  0
   39.8080  -10.9700    0.0000 P   0  0
   38.9830  -10.9700    0.0000 O   0  0
   40.6330  -10.9700    0.0000 O   0  5
   39.8080  -10.1450    0.0000 O   0  0
   40.5230   -9.7330    0.0000 C   0  0
   40.5230   -8.9080    0.0000 C   0  0
   41.2370   -8.4950    0.0000 N   0  3
   41.6500   -9.2100    0.0000 C   0  0
   40.8250   -7.7810    0.0000 C   0  0
   41.9520   -8.0830    0.0000 C   0  0
   32.6640  -14.2700    0.0000 C   0  0
   31.9490  -14.6830    0.0000 C   0  0
   31.2340  -14.2700    0.0000 C   0  0
   30.5200  -14.6830    0.0000 C   0  0
   29.8060  -14.2700    0.0000 C   0  0
   29.0910  -14.6830    0.0000 C   0  0
   28.3770  -14.2700    0.0000 C   0  0
   27.6620  -14.6830    0.0000 C   0  0
   26.9480  -14.2700    0.0000 C   0  0
   26.9480  -13.4450    0.0000 C   0  0
   27.6620  -13.0330    0.0000 C   0  0
   28.3770  -13.4450    0.0000 C   0  0
   29.0910  -13.0330    0.0000 C   0  0
   29.8060  -13.4450    0.0000 C   0  0
   30.5200  -13.0330    0.0000 C   0  0
   31.2340  -13.4450    0.0000 C   0  0
   31.9490  -13.0330    0.0000 C   0  0
   32.6640  -13.4450    0.0000 C   0  0
   33.3780  -13.0330    0.0000 C   0  0
   34.0920  -13.4450    0.0000 C   0  0
   34.8070  -13.0330    0.0000 C   0  0
   35.5210  -13.4450    0.0000 C   0  0
   36.2360  -13.0330    0.0000 C   0  0
   36.9500  -13.4450    0.0000 C   0  0
   36.9500  -14.2700    0.0000 O   0  0
   52.6690  -13.4450    0.0000 C   0  0
   51.9540  -13.0330    0.0000 C   0  0
   51.2400  -13.4450    0.0000 C   0  0
   50.5250  -13.0330    0.0000 C   0  0
   49.8110  -13.4450    0.0000 C   0  0
   49.0960  -13.0330    0.0000 C   0  0
   48.3820  -13.4450    0.0000 C   0  0
   47.6670  -13.0330    0.0000 C   0  0
   46.9530  -13.4450    0.0000 C   0  0
   46.2380  -13.0330    0.0000 C   0  0
   45.5240  -13.4450    0.0000 C   0  0
   44.8100  -13.0330    0.0000 C   0  0
   44.0950  -13.4450    0.0000 C   0  0
   43.3800  -13.0330    0.0000 C   0  0
   42.6660  -13.4450    0.0000 C   0  0
   41.9520  -13.0330    0.0000 C   0  0
   41.2370  -13.4450    0.0000 C   0  0
   40.5230  -13.0330    0.0000 C   0  0
   40.5230  -12.2080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:0)

> <Source_Id>
HMDB08793

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15466

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   33.4520   -9.8100    0.0000 C   0  0
   33.4520   -8.9850    0.0000 C   0  0  1  0  0  0
   32.7370   -8.5720    0.0000 C   0  0
   32.7370  -10.2220    0.0000 O   0  0
   32.0230   -8.9850    0.0000 O   0  0
   34.1660   -8.5720    0.0000 O   0  0
   32.7370  -11.0470    0.0000 P   0  0
   33.5620  -11.0470    0.0000 O   0  0
   31.9120  -11.0470    0.0000 O   0  5
   32.7370  -11.8720    0.0000 O   0  0
   32.0230  -12.2850    0.0000 C   0  0
   32.0230  -13.1100    0.0000 C   0  0
   31.3080  -13.5220    0.0000 N   0  3
   30.8960  -12.8080    0.0000 C   0  0
   31.7210  -14.2370    0.0000 C   0  0
   30.5940  -13.9350    0.0000 C   0  0
   23.4490  -13.9350    0.0000 C   0  0
   22.7340  -13.5220    0.0000 C   0  0
   22.7340  -12.6970    0.0000 C   0  0
   22.0200  -12.2850    0.0000 C   0  0
   22.0200  -11.4600    0.0000 C   0  0
   21.3060  -11.0470    0.0000 C   0  0
   21.3060  -10.2220    0.0000 C   0  0
   20.5910   -9.8100    0.0000 C   0  0
   20.5910   -8.9850    0.0000 C   0  0
   21.3060   -8.5720    0.0000 C   0  0
   22.0200   -8.9850    0.0000 C   0  0
   22.7340   -8.5720    0.0000 C   0  0
   23.4490   -8.9850    0.0000 C   0  0
   24.1630   -8.5720    0.0000 C   0  0
   24.8780   -8.9850    0.0000 C   0  0
   25.5920   -8.5720    0.0000 C   0  0
   26.3070   -8.9850    0.0000 C   0  0
   27.0210   -8.5720    0.0000 C   0  0
   27.7360   -8.9850    0.0000 C   0  0
   28.4500   -8.5720    0.0000 C   0  0
   29.1650   -8.9850    0.0000 C   0  0
   29.8790   -8.5720    0.0000 C   0  0
   30.5940   -8.9850    0.0000 C   0  0
   31.3080   -8.5720    0.0000 C   0  0
   31.3080   -7.7470    0.0000 O   0  0
   40.5960   -4.8600    0.0000 C   0  0
   41.3110   -5.2720    0.0000 C   0  0
   41.3110   -6.0970    0.0000 C   0  0
   42.0250   -6.5100    0.0000 C   0  0
   42.0250   -7.3350    0.0000 C   0  0
   42.7400   -7.7470    0.0000 C   0  0
   42.7400   -8.5720    0.0000 C   0  0
   42.0250   -8.9850    0.0000 C   0  0
   41.3110   -8.5720    0.0000 C   0  0
   40.5960   -8.9850    0.0000 C   0  0
   39.8820   -8.5720    0.0000 C   0  0
   39.1670   -8.9850    0.0000 C   0  0
   38.4530   -8.5720    0.0000 C   0  0
   37.7380   -8.9850    0.0000 C   0  0
   37.0240   -8.5720    0.0000 C   0  0
   36.3090   -8.9850    0.0000 C   0  0
   35.5950   -8.5720    0.0000 C   0  0
   34.8800   -8.9850    0.0000 C   0  0
   34.8800   -9.8100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:1(11Z))

> <Source_Id>
HMDB08794

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15467

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   35.8210   -7.0690    0.0000 C   0  0
   35.8210   -6.2440    0.0000 C   0  0  1  0  0  0
   35.1060   -5.8310    0.0000 C   0  0
   35.1060   -7.4810    0.0000 O   0  0
   34.3920   -6.2440    0.0000 O   0  0
   36.5350   -5.8310    0.0000 O   0  0
   35.1060   -8.3060    0.0000 P   0  0
   35.9310   -8.3060    0.0000 O   0  0
   34.2810   -8.3060    0.0000 O   0  5
   35.1060   -9.1310    0.0000 O   0  0
   34.3920   -9.5440    0.0000 C   0  0
   34.3920  -10.3690    0.0000 C   0  0
   33.6770  -10.7810    0.0000 N   0  3
   33.2650  -10.0670    0.0000 C   0  0
   34.0900  -11.4960    0.0000 C   0  0
   32.9630  -11.1940    0.0000 C   0  0
   25.8180  -11.1940    0.0000 C   0  0
   25.1040  -10.7810    0.0000 C   0  0
   25.1040   -9.9560    0.0000 C   0  0
   24.3890   -9.5440    0.0000 C   0  0
   24.3890   -8.7190    0.0000 C   0  0
   23.6750   -8.3060    0.0000 C   0  0
   23.6750   -7.4810    0.0000 C   0  0
   22.9600   -7.0690    0.0000 C   0  0
   22.9600   -6.2440    0.0000 C   0  0
   23.6750   -5.8310    0.0000 C   0  0
   24.3890   -6.2440    0.0000 C   0  0
   25.1040   -5.8310    0.0000 C   0  0
   25.8180   -6.2440    0.0000 C   0  0
   26.5330   -5.8310    0.0000 C   0  0
   27.2470   -6.2440    0.0000 C   0  0
   27.9620   -5.8310    0.0000 C   0  0
   28.6760   -6.2440    0.0000 C   0  0
   29.3900   -5.8310    0.0000 C   0  0
   30.1050   -6.2440    0.0000 C   0  0
   30.8200   -5.8310    0.0000 C   0  0
   31.5340   -6.2440    0.0000 C   0  0
   32.2480   -5.8310    0.0000 C   0  0
   32.9630   -6.2440    0.0000 C   0  0
   33.6770   -5.8310    0.0000 C   0  0
   33.6770   -5.0060    0.0000 O   0  0
   40.8220   -0.8810    0.0000 C   0  0
   41.5360   -1.2940    0.0000 C   0  0
   41.5360   -2.1190    0.0000 C   0  0
   42.2510   -2.5310    0.0000 C   0  0
   42.2510   -3.3560    0.0000 C   0  0
   42.9660   -3.7690    0.0000 C   0  0
   42.9660   -4.5940    0.0000 C   0  0
   43.6800   -5.0060    0.0000 C   0  0
   43.6800   -5.8310    0.0000 C   0  0
   42.9660   -6.2440    0.0000 C   0  0
   42.2510   -5.8310    0.0000 C   0  0
   41.5360   -6.2440    0.0000 C   0  0
   40.8220   -5.8310    0.0000 C   0  0
   40.1080   -6.2440    0.0000 C   0  0
   39.3930   -5.8310    0.0000 C   0  0
   38.6790   -6.2440    0.0000 C   0  0
   37.9640   -5.8310    0.0000 C   0  0
   37.2500   -6.2440    0.0000 C   0  0
   37.2500   -7.0690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:1(9Z))

> <Source_Id>
HMDB08795

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15468

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   35.1680  -10.3090    0.0000 C   0  0
   35.1680   -9.4840    0.0000 C   0  0  1  0  0  0
   34.4540   -9.0720    0.0000 C   0  0
   34.4540  -10.7220    0.0000 O   0  0
   33.7390   -9.4840    0.0000 O   0  0
   35.8830   -9.0720    0.0000 O   0  0
   34.4540  -11.5470    0.0000 P   0  0
   35.2790  -11.5470    0.0000 O   0  0
   33.6290  -11.5470    0.0000 O   0  5
   34.4540  -12.3720    0.0000 O   0  0
   33.7390  -12.7840    0.0000 C   0  0
   33.7390  -13.6090    0.0000 C   0  0
   33.0250  -14.0220    0.0000 N   0  3
   32.6120  -13.3070    0.0000 C   0  0
   33.4370  -14.7360    0.0000 C   0  0
   32.3100  -14.4340    0.0000 C   0  0
   25.1660  -14.4340    0.0000 C   0  0
   24.4510  -14.0220    0.0000 C   0  0
   24.4510  -13.1970    0.0000 C   0  0
   23.7370  -12.7840    0.0000 C   0  0
   23.7370  -11.9590    0.0000 C   0  0
   23.0220  -11.5470    0.0000 C   0  0
   23.0220  -10.7220    0.0000 C   0  0
   22.3080  -10.3090    0.0000 C   0  0
   22.3080   -9.4840    0.0000 C   0  0
   23.0220   -9.0720    0.0000 C   0  0
   23.7370   -9.4840    0.0000 C   0  0
   24.4510   -9.0720    0.0000 C   0  0
   25.1660   -9.4840    0.0000 C   0  0
   25.8800   -9.0720    0.0000 C   0  0
   26.5940   -9.4840    0.0000 C   0  0
   27.3090   -9.0720    0.0000 C   0  0
   28.0240   -9.4840    0.0000 C   0  0
   28.7380   -9.0720    0.0000 C   0  0
   29.4520   -9.4840    0.0000 C   0  0
   30.1670   -9.0720    0.0000 C   0  0
   30.8810   -9.4840    0.0000 C   0  0
   31.5960   -9.0720    0.0000 C   0  0
   32.3100   -9.4840    0.0000 C   0  0
   33.0250   -9.0720    0.0000 C   0  0
   33.0250   -8.2470    0.0000 O   0  0
   40.1700   -6.5970    0.0000 C   0  0
   40.8840   -7.0090    0.0000 C   0  0
   41.5980   -6.5970    0.0000 C   0  0
   42.3130   -7.0090    0.0000 C   0  0
   43.0270   -6.5970    0.0000 C   0  0
   43.7420   -7.0090    0.0000 C   0  0
   43.7420   -7.8340    0.0000 C   0  0
   43.0270   -8.2470    0.0000 C   0  0
   43.0270   -9.0720    0.0000 C   0  0
   42.3130   -9.4840    0.0000 C   0  0
   41.5980   -9.0720    0.0000 C   0  0
   40.8840   -9.4840    0.0000 C   0  0
   40.1700   -9.0720    0.0000 C   0  0
   39.4550   -9.4840    0.0000 C   0  0
   38.7400   -9.0720    0.0000 C   0  0
   38.0260   -9.4840    0.0000 C   0  0
   37.3120   -9.0720    0.0000 C   0  0
   36.5970   -9.4840    0.0000 C   0  0
   36.5970  -10.3090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08796

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15469

> <Molecular_Formula>
C50H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.671706

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   21.3410  -13.3400    0.0000 C   0  0
   20.6270  -13.7520    0.0000 C   0  0  1  0  0  0
   19.9120  -13.3400    0.0000 C   0  0
   22.0560  -13.7520    0.0000 O   0  0
   19.1980  -13.7520    0.0000 O   0  0
   20.6270  -14.5770    0.0000 O   0  0
   22.7700  -13.3400    0.0000 P   0  0
   23.1820  -14.0540    0.0000 O   0  0
   22.3580  -12.6250    0.0000 O   0  5
   23.4840  -12.9270    0.0000 O   0  0
   24.1990  -13.3400    0.0000 C   0  0
   24.9130  -12.9270    0.0000 C   0  0
   25.6280  -13.3400    0.0000 N   0  3
   26.0400  -12.6250    0.0000 C   0  0
   26.3420  -13.7520    0.0000 C   0  0
   25.2150  -14.0540    0.0000 C   0  0
   10.6240  -18.7020    0.0000 C   0  0
    9.9100  -18.2900    0.0000 C   0  0
    9.9100  -17.4650    0.0000 C   0  0
    9.1950  -17.0520    0.0000 C   0  0
    9.1950  -16.2270    0.0000 C   0  0
    8.4810  -15.8150    0.0000 C   0  0
    8.4810  -14.9900    0.0000 C   0  0
    7.7660  -14.5770    0.0000 C   0  0
    7.7660  -13.7520    0.0000 C   0  0
    8.4810  -13.3400    0.0000 C   0  0
    9.1950  -13.7520    0.0000 C   0  0
    9.9100  -13.3400    0.0000 C   0  0
   10.6240  -13.7520    0.0000 C   0  0
   11.3380  -13.3400    0.0000 C   0  0
   12.0530  -13.7520    0.0000 C   0  0
   12.7670  -13.3400    0.0000 C   0  0
   13.4820  -13.7520    0.0000 C   0  0
   14.1960  -13.3400    0.0000 C   0  0
   14.9110  -13.7520    0.0000 C   0  0
   15.6250  -13.3400    0.0000 C   0  0
   16.3400  -13.7520    0.0000 C   0  0
   17.0540  -13.3400    0.0000 C   0  0
   17.7690  -13.7520    0.0000 C   0  0
   18.4830  -13.3400    0.0000 C   0  0
   18.4830  -12.5150    0.0000 O   0  0
   22.7700  -15.8150    0.0000 C   0  0
   23.4840  -16.2270    0.0000 C   0  0
   24.1990  -15.8150    0.0000 C   0  0
   24.9130  -16.2270    0.0000 C   0  0
   25.6280  -15.8150    0.0000 C   0  0
   26.3420  -16.2270    0.0000 C   0  0
   26.3420  -17.0520    0.0000 C   0  0
   25.6280  -17.4650    0.0000 C   0  0
   25.6280  -18.2900    0.0000 C   0  0
   24.9130  -18.7020    0.0000 C   0  0
   24.1990  -18.2900    0.0000 C   0  0
   23.4840  -18.7020    0.0000 C   0  0
   22.7700  -18.2900    0.0000 C   0  0
   22.7700  -17.4650    0.0000 C   0  0
   22.0560  -17.0520    0.0000 C   0  0
   22.0560  -16.2270    0.0000 C   0  0
   21.3410  -15.8150    0.0000 C   0  0
   21.3410  -14.9900    0.0000 C   0  0
   22.0560  -14.5770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08797

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15470

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   34.9810   -6.6770    0.0000 C   0  0
   34.9810   -5.8520    0.0000 C   0  0  1  0  0  0
   34.2670   -5.4400    0.0000 C   0  0
   34.2670   -7.0900    0.0000 O   0  0
   33.5520   -5.8520    0.0000 O   0  0
   35.6960   -5.4400    0.0000 O   0  0
   34.2670   -7.9150    0.0000 P   0  0
   35.0920   -7.9150    0.0000 O   0  0
   33.4420   -7.9150    0.0000 O   0  5
   34.2670   -8.7400    0.0000 O   0  0
   33.5520   -9.1520    0.0000 C   0  0
   33.5520   -9.9770    0.0000 C   0  0
   32.8380  -10.3900    0.0000 N   0  3
   32.4250   -9.6760    0.0000 C   0  0
   33.2500  -11.1040    0.0000 C   0  0
   32.1230  -10.8020    0.0000 C   0  0
   24.9780  -10.8020    0.0000 C   0  0
   24.2640  -10.3900    0.0000 C   0  0
   24.2640   -9.5650    0.0000 C   0  0
   23.5500   -9.1520    0.0000 C   0  0
   23.5500   -8.3270    0.0000 C   0  0
   22.8350   -7.9150    0.0000 C   0  0
   22.8350   -7.0900    0.0000 C   0  0
   22.1210   -6.6770    0.0000 C   0  0
   22.1210   -5.8520    0.0000 C   0  0
   22.8350   -5.4400    0.0000 C   0  0
   23.5500   -5.8520    0.0000 C   0  0
   24.2640   -5.4400    0.0000 C   0  0
   24.9780   -5.8520    0.0000 C   0  0
   25.6930   -5.4400    0.0000 C   0  0
   26.4080   -5.8520    0.0000 C   0  0
   27.1220   -5.4400    0.0000 C   0  0
   27.8360   -5.8520    0.0000 C   0  0
   28.5510   -5.4400    0.0000 C   0  0
   29.2650   -5.8520    0.0000 C   0  0
   29.9800   -5.4400    0.0000 C   0  0
   30.6940   -5.8520    0.0000 C   0  0
   31.4090   -5.4400    0.0000 C   0  0
   32.1230   -5.8520    0.0000 C   0  0
   32.8380   -5.4400    0.0000 C   0  0
   32.8380   -4.6150    0.0000 O   0  0
   40.6970   -1.7270    0.0000 C   0  0
   41.4110   -2.1400    0.0000 C   0  0
   42.1260   -1.7270    0.0000 C   0  0
   42.8400   -2.1400    0.0000 C   0  0
   42.8400   -2.9650    0.0000 C   0  0
   43.5550   -3.3770    0.0000 C   0  0
   43.5550   -4.2020    0.0000 C   0  0
   42.8400   -4.6150    0.0000 C   0  0
   42.8400   -5.4400    0.0000 C   0  0
   42.1260   -5.8520    0.0000 C   0  0
   41.4110   -5.4400    0.0000 C   0  0
   40.6970   -5.8520    0.0000 C   0  0
   39.9820   -5.4400    0.0000 C   0  0
   39.2680   -5.8520    0.0000 C   0  0
   38.5540   -5.4400    0.0000 C   0  0
   37.8390   -5.8520    0.0000 C   0  0
   37.1240   -5.4400    0.0000 C   0  0
   36.4100   -5.8520    0.0000 C   0  0
   36.4100   -6.6770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08798

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15471

> <Molecular_Formula>
C50H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  1  0            999 V2000
   19.3480  -14.9010    0.0000 C   0  0
   18.6330  -15.3130    0.0000 C   0  0  1  0  0  0
   17.9190  -14.9010    0.0000 C   0  0
   20.0620  -15.3130    0.0000 O   0  0
   17.2040  -15.3130    0.0000 O   0  0
   18.6330  -16.1380    0.0000 O   0  0
   20.7770  -14.9010    0.0000 P   0  0
   21.1890  -15.6150    0.0000 O   0  0
   20.3640  -14.1860    0.0000 O   0  5
   21.4910  -14.4880    0.0000 O   0  0
   22.2060  -14.9010    0.0000 C   0  0
   22.9200  -14.4880    0.0000 C   0  0
   23.6350  -14.9010    0.0000 N   0  3
   24.0470  -14.1860    0.0000 C   0  0
   24.3490  -15.3130    0.0000 C   0  0
   23.2220  -15.6150    0.0000 C   0  0
    8.6310  -20.2630    0.0000 C   0  0
    7.9160  -19.8510    0.0000 C   0  0
    7.9160  -19.0260    0.0000 C   0  0
    7.2020  -18.6130    0.0000 C   0  0
    7.2020  -17.7880    0.0000 C   0  0
    6.4870  -17.3760    0.0000 C   0  0
    6.4870  -16.5510    0.0000 C   0  0
    5.7730  -16.1380    0.0000 C   0  0
    5.7730  -15.3130    0.0000 C   0  0
    6.4870  -14.9010    0.0000 C   0  0
    7.2020  -15.3130    0.0000 C   0  0
    7.9160  -14.9010    0.0000 C   0  0
    8.6310  -15.3130    0.0000 C   0  0
    9.3450  -14.9010    0.0000 C   0  0
   10.0600  -15.3130    0.0000 C   0  0
   10.7740  -14.9010    0.0000 C   0  0
   11.4890  -15.3130    0.0000 C   0  0
   12.2030  -14.9010    0.0000 C   0  0
   12.9180  -15.3130    0.0000 C   0  0
   13.6320  -14.9010    0.0000 C   0  0
   14.3460  -15.3130    0.0000 C   0  0
   15.0610  -14.9010    0.0000 C   0  0
   15.7750  -15.3130    0.0000 C   0  0
   16.4900  -14.9010    0.0000 C   0  0
   16.4900  -14.0760    0.0000 O   0  0
   21.4910  -16.1380    0.0000 C   0  0
   22.2060  -16.5510    0.0000 C   0  0
   22.9200  -16.1380    0.0000 C   0  0
   23.6350  -16.5510    0.0000 C   0  0
   23.6350  -17.3760    0.0000 C   0  0
   24.3490  -17.7880    0.0000 C   0  0
   24.3490  -18.6130    0.0000 C   0  0
   23.6350  -19.0260    0.0000 C   0  0
   23.6350  -19.8510    0.0000 C   0  0
   22.9200  -20.2630    0.0000 C   0  0
   22.2060  -19.8510    0.0000 C   0  0
   21.4910  -20.2630    0.0000 C   0  0
   20.7770  -19.8510    0.0000 C   0  0
   20.7770  -19.0260    0.0000 C   0  0
   20.0620  -18.6130    0.0000 C   0  0
   20.0620  -17.7880    0.0000 C   0  0
   19.3480  -17.3760    0.0000 C   0  0
   19.3480  -16.5510    0.0000 C   0  0
   20.0620  -16.1380    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 59  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08799

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15472

> <Molecular_Formula>
C50H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.640406

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   39.0070  -10.5480    0.0000 C   0  0
   39.0070  -11.3730    0.0000 C   0  0  1  0  0  0
   38.2920  -11.7850    0.0000 C   0  0
   39.7210  -10.1350    0.0000 O   0  0
   37.5780  -11.3730    0.0000 O   0  0
   39.7210  -11.7850    0.0000 O   0  0
   39.7210   -9.3100    0.0000 P   0  0
   38.8960   -9.3100    0.0000 O   0  0
   40.5460   -9.3100    0.0000 O   0  5
   39.7210   -8.4850    0.0000 O   0  0
   40.4360   -8.0730    0.0000 C   0  0
   40.4360   -7.2480    0.0000 C   0  0
   41.1500   -6.8350    0.0000 N   0  3
   41.5630   -7.5500    0.0000 C   0  0
   40.7380   -6.1210    0.0000 C   0  0
   41.8650   -6.4230    0.0000 C   0  0
   32.5770  -12.6100    0.0000 C   0  0
   31.8620  -13.0230    0.0000 C   0  0
   31.1480  -12.6100    0.0000 C   0  0
   30.4330  -13.0230    0.0000 C   0  0
   29.7190  -12.6100    0.0000 C   0  0
   29.0040  -13.0230    0.0000 C   0  0
   28.2900  -12.6100    0.0000 C   0  0
   27.5750  -13.0230    0.0000 C   0  0
   26.8610  -12.6100    0.0000 C   0  0
   26.8610  -11.7850    0.0000 C   0  0
   27.5750  -11.3730    0.0000 C   0  0
   28.2900  -11.7850    0.0000 C   0  0
   29.0040  -11.3730    0.0000 C   0  0
   29.7190  -11.7850    0.0000 C   0  0
   30.4330  -11.3730    0.0000 C   0  0
   31.1480  -11.7850    0.0000 C   0  0
   31.8620  -11.3730    0.0000 C   0  0
   32.5770  -11.7850    0.0000 C   0  0
   33.2910  -11.3730    0.0000 C   0  0
   34.0050  -11.7850    0.0000 C   0  0
   34.7200  -11.3730    0.0000 C   0  0
   35.4340  -11.7850    0.0000 C   0  0
   36.1490  -11.3730    0.0000 C   0  0
   36.8630  -11.7850    0.0000 C   0  0
   36.8630  -12.6100    0.0000 O   0  0
   54.0110  -11.7850    0.0000 C   0  0
   53.2960  -11.3730    0.0000 C   0  0
   52.5820  -11.7850    0.0000 C   0  0
   51.8670  -11.3730    0.0000 C   0  0
   51.1530  -11.7850    0.0000 C   0  0
   50.4380  -11.3730    0.0000 C   0  0
   49.7240  -11.7850    0.0000 C   0  0
   49.0090  -11.3730    0.0000 C   0  0
   48.2950  -11.7850    0.0000 C   0  0
   47.5800  -11.3730    0.0000 C   0  0
   46.8660  -11.7850    0.0000 C   0  0
   46.1510  -11.3730    0.0000 C   0  0
   45.4370  -11.7850    0.0000 C   0  0
   44.7220  -11.3730    0.0000 C   0  0
   44.0080  -11.7850    0.0000 C   0  0
   43.2940  -11.3730    0.0000 C   0  0
   42.5790  -11.7850    0.0000 C   0  0
   41.8650  -11.3730    0.0000 C   0  0
   41.1500  -11.7850    0.0000 C   0  0
   40.4360  -11.3730    0.0000 C   0  0
   40.4360  -10.5480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:0)

> <Source_Id>
HMDB08800

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15473

> <Molecular_Formula>
C52H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   35.8870   -8.6880    0.0000 C   0  0
   35.8870   -7.8620    0.0000 C   0  0  1  0  0  0
   35.1720   -7.4500    0.0000 C   0  0
   35.1720   -9.1000    0.0000 O   0  0
   34.4580   -7.8620    0.0000 O   0  0
   36.6010   -7.4500    0.0000 O   0  0
   35.1720   -9.9250    0.0000 P   0  0
   35.9970   -9.9250    0.0000 O   0  0
   34.3470   -9.9250    0.0000 O   0  5
   35.1720  -10.7500    0.0000 O   0  0
   34.4580  -11.1620    0.0000 C   0  0
   34.4580  -11.9880    0.0000 C   0  0
   33.7440  -12.4000    0.0000 N   0  3
   33.3310  -11.6860    0.0000 C   0  0
   34.1560  -13.1140    0.0000 C   0  0
   33.0290  -12.8120    0.0000 C   0  0
   25.8840  -12.8120    0.0000 C   0  0
   25.1700  -12.4000    0.0000 C   0  0
   25.1700  -11.5750    0.0000 C   0  0
   24.4550  -11.1620    0.0000 C   0  0
   24.4550  -10.3380    0.0000 C   0  0
   23.7410   -9.9250    0.0000 C   0  0
   23.7410   -9.1000    0.0000 C   0  0
   23.0260   -8.6880    0.0000 C   0  0
   23.0260   -7.8620    0.0000 C   0  0
   23.7410   -7.4500    0.0000 C   0  0
   24.4550   -7.8620    0.0000 C   0  0
   25.1700   -7.4500    0.0000 C   0  0
   25.8840   -7.8620    0.0000 C   0  0
   26.5990   -7.4500    0.0000 C   0  0
   27.3130   -7.8620    0.0000 C   0  0
   28.0280   -7.4500    0.0000 C   0  0
   28.7420   -7.8620    0.0000 C   0  0
   29.4570   -7.4500    0.0000 C   0  0
   30.1710   -7.8620    0.0000 C   0  0
   30.8860   -7.4500    0.0000 C   0  0
   31.6000   -7.8620    0.0000 C   0  0
   32.3150   -7.4500    0.0000 C   0  0
   33.0290   -7.8620    0.0000 C   0  0
   33.7440   -7.4500    0.0000 C   0  0
   33.7440   -6.6250    0.0000 O   0  0
   42.3170   -2.5000    0.0000 C   0  0
   43.0320   -2.9120    0.0000 C   0  0
   43.0320   -3.7380    0.0000 C   0  0
   43.7460   -4.1500    0.0000 C   0  0
   43.7460   -4.9750    0.0000 C   0  0
   44.4600   -5.3880    0.0000 C   0  0
   44.4600   -6.2120    0.0000 C   0  0
   45.1750   -6.6250    0.0000 C   0  0
   45.1750   -7.4500    0.0000 C   0  0
   44.4600   -7.8620    0.0000 C   0  0
   43.7460   -7.4500    0.0000 C   0  0
   43.0320   -7.8620    0.0000 C   0  0
   42.3170   -7.4500    0.0000 C   0  0
   41.6030   -7.8620    0.0000 C   0  0
   40.8880   -7.4500    0.0000 C   0  0
   40.1740   -7.8620    0.0000 C   0  0
   39.4590   -7.4500    0.0000 C   0  0
   38.7450   -7.8620    0.0000 C   0  0
   38.0300   -7.4500    0.0000 C   0  0
   37.3160   -7.8620    0.0000 C   0  0
   37.3160   -8.6880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:1(11Z))

> <Source_Id>
HMDB08801

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15474

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   34.9710   -8.2510    0.0000 C   0  0
   34.9710   -7.4260    0.0000 C   0  0  1  0  0  0
   34.2560   -7.0140    0.0000 C   0  0
   34.2560   -8.6640    0.0000 O   0  0
   33.5420   -7.4260    0.0000 O   0  0
   35.6850   -7.0140    0.0000 O   0  0
   34.2560   -9.4890    0.0000 P   0  0
   35.0810   -9.4890    0.0000 O   0  0
   33.4310   -9.4890    0.0000 O   0  5
   34.2560  -10.3140    0.0000 O   0  0
   33.5420  -10.7260    0.0000 C   0  0
   33.5420  -11.5510    0.0000 C   0  0
   32.8270  -11.9640    0.0000 N   0  3
   32.4150  -11.2490    0.0000 C   0  0
   33.2400  -12.6780    0.0000 C   0  0
   32.1130  -12.3760    0.0000 C   0  0
   24.9680  -12.3760    0.0000 C   0  0
   24.2540  -11.9640    0.0000 C   0  0
   24.2540  -11.1390    0.0000 C   0  0
   23.5390  -10.7260    0.0000 C   0  0
   23.5390   -9.9010    0.0000 C   0  0
   22.8250   -9.4890    0.0000 C   0  0
   22.8250   -8.6640    0.0000 C   0  0
   22.1100   -8.2510    0.0000 C   0  0
   22.1100   -7.4260    0.0000 C   0  0
   22.8250   -7.0140    0.0000 C   0  0
   23.5390   -7.4260    0.0000 C   0  0
   24.2540   -7.0140    0.0000 C   0  0
   24.9680   -7.4260    0.0000 C   0  0
   25.6830   -7.0140    0.0000 C   0  0
   26.3970   -7.4260    0.0000 C   0  0
   27.1120   -7.0140    0.0000 C   0  0
   27.8260   -7.4260    0.0000 C   0  0
   28.5400   -7.0140    0.0000 C   0  0
   29.2550   -7.4260    0.0000 C   0  0
   29.9690   -7.0140    0.0000 C   0  0
   30.6840   -7.4260    0.0000 C   0  0
   31.3980   -7.0140    0.0000 C   0  0
   32.1130   -7.4260    0.0000 C   0  0
   32.8270   -7.0140    0.0000 C   0  0
   32.8270   -6.1890    0.0000 O   0  0
   41.4010   -4.5390    0.0000 C   0  0
   42.1150   -4.9510    0.0000 C   0  0
   42.8300   -4.5390    0.0000 C   0  0
   43.5440   -4.9510    0.0000 C   0  0
   44.2590   -4.5390    0.0000 C   0  0
   44.9730   -4.9510    0.0000 C   0  0
   44.9730   -5.7760    0.0000 C   0  0
   44.2590   -6.1890    0.0000 C   0  0
   44.2590   -7.0140    0.0000 C   0  0
   43.5440   -7.4260    0.0000 C   0  0
   42.8300   -7.0140    0.0000 C   0  0
   42.1150   -7.4260    0.0000 C   0  0
   41.4010   -7.0140    0.0000 C   0  0
   40.6860   -7.4260    0.0000 C   0  0
   39.9720   -7.0140    0.0000 C   0  0
   39.2580   -7.4260    0.0000 C   0  0
   38.5430   -7.0140    0.0000 C   0  0
   37.8290   -7.4260    0.0000 C   0  0
   37.1140   -7.0140    0.0000 C   0  0
   36.4000   -7.4260    0.0000 C   0  0
   36.4000   -8.2510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08802

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15475

> <Molecular_Formula>
C52H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.703006

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   21.2710  -13.9670    0.0000 C   0  0
   20.5560  -14.3800    0.0000 C   0  0  1  0  0  0
   19.8420  -13.9670    0.0000 C   0  0
   21.9850  -14.3800    0.0000 O   0  0
   19.1270  -14.3800    0.0000 O   0  0
   20.5560  -15.2050    0.0000 O   0  0
   22.7000  -13.9670    0.0000 P   0  0
   23.1120  -14.6820    0.0000 O   0  0
   22.2870  -13.2530    0.0000 O   0  5
   23.4140  -13.5550    0.0000 O   0  0
   24.1290  -13.9670    0.0000 C   0  0
   24.8430  -13.5550    0.0000 C   0  0
   25.5580  -13.9670    0.0000 N   0  3
   25.9700  -13.2530    0.0000 C   0  0
   26.2720  -14.3800    0.0000 C   0  0
   25.1450  -14.6820    0.0000 C   0  0
   10.5540  -19.3300    0.0000 C   0  0
    9.8390  -18.9170    0.0000 C   0  0
    9.8390  -18.0920    0.0000 C   0  0
    9.1250  -17.6800    0.0000 C   0  0
    9.1250  -16.8550    0.0000 C   0  0
    8.4100  -16.4420    0.0000 C   0  0
    8.4100  -15.6170    0.0000 C   0  0
    7.6960  -15.2050    0.0000 C   0  0
    7.6960  -14.3800    0.0000 C   0  0
    8.4100  -13.9670    0.0000 C   0  0
    9.1250  -14.3800    0.0000 C   0  0
    9.8390  -13.9670    0.0000 C   0  0
   10.5540  -14.3800    0.0000 C   0  0
   11.2680  -13.9670    0.0000 C   0  0
   11.9830  -14.3800    0.0000 C   0  0
   12.6970  -13.9670    0.0000 C   0  0
   13.4120  -14.3800    0.0000 C   0  0
   14.1260  -13.9670    0.0000 C   0  0
   14.8400  -14.3800    0.0000 C   0  0
   15.5550  -13.9670    0.0000 C   0  0
   16.2700  -14.3800    0.0000 C   0  0
   16.9840  -13.9670    0.0000 C   0  0
   17.6980  -14.3800    0.0000 C   0  0
   18.4130  -13.9670    0.0000 C   0  0
   18.4130  -13.1420    0.0000 O   0  0
   26.9860  -18.9170    0.0000 C   0  0
   26.2720  -19.3300    0.0000 C   0  0
   25.5580  -18.9170    0.0000 C   0  0
   24.8430  -19.3300    0.0000 C   0  0
   24.1290  -18.9170    0.0000 C   0  0
   23.4140  -19.3300    0.0000 C   0  0
   22.7000  -18.9170    0.0000 C   0  0
   21.9850  -19.3300    0.0000 C   0  0
   21.9850  -20.1550    0.0000 C   0  0
   21.2710  -20.5670    0.0000 C   0  0
   20.5560  -20.1550    0.0000 C   0  0
   19.8420  -20.5670    0.0000 C   0  0
   19.1270  -20.1550    0.0000 C   0  0
   19.1270  -19.3300    0.0000 C   0  0
   18.4130  -18.9170    0.0000 C   0  0
   18.4130  -18.0920    0.0000 C   0  0
   19.1270  -17.6800    0.0000 C   0  0
   19.1270  -16.8550    0.0000 C   0  0
   19.8420  -16.4420    0.0000 C   0  0
   19.8420  -15.6170    0.0000 C   0  0
   19.1270  -15.2050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08803

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15476

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   37.9160  -14.2440    0.0000 C   0  0
   37.9160  -15.0690    0.0000 C   0  0  1  0  0  0
   37.2010  -15.4820    0.0000 C   0  0
   38.6300  -13.8320    0.0000 O   0  0
   36.4870  -15.0690    0.0000 O   0  0
   38.6300  -15.4820    0.0000 O   0  0
   38.6300  -13.0070    0.0000 P   0  0
   37.8050  -13.0070    0.0000 O   0  0
   39.4550  -13.0070    0.0000 O   0  5
   38.6300  -12.1820    0.0000 O   0  0
   39.3440  -11.7690    0.0000 C   0  0
   39.3440  -10.9440    0.0000 C   0  0
   40.0590  -10.5320    0.0000 N   0  3
   40.4720  -11.2460    0.0000 C   0  0
   39.6460   -9.8170    0.0000 C   0  0
   40.7740  -10.1190    0.0000 C   0  0
   31.4850  -16.3070    0.0000 C   0  0
   30.7710  -16.7190    0.0000 C   0  0
   30.0560  -16.3070    0.0000 C   0  0
   29.3420  -16.7190    0.0000 C   0  0
   28.6280  -16.3070    0.0000 C   0  0
   27.9130  -16.7190    0.0000 C   0  0
   27.1980  -16.3070    0.0000 C   0  0
   26.4840  -16.7190    0.0000 C   0  0
   25.7700  -16.3070    0.0000 C   0  0
   25.7700  -15.4820    0.0000 C   0  0
   26.4840  -15.0690    0.0000 C   0  0
   27.1980  -15.4820    0.0000 C   0  0
   27.9130  -15.0690    0.0000 C   0  0
   28.6280  -15.4820    0.0000 C   0  0
   29.3420  -15.0690    0.0000 C   0  0
   30.0560  -15.4820    0.0000 C   0  0
   30.7710  -15.0690    0.0000 C   0  0
   31.4850  -15.4820    0.0000 C   0  0
   32.2000  -15.0690    0.0000 C   0  0
   32.9140  -15.4820    0.0000 C   0  0
   33.6290  -15.0690    0.0000 C   0  0
   34.3430  -15.4820    0.0000 C   0  0
   35.0580  -15.0690    0.0000 C   0  0
   35.7720  -15.4820    0.0000 C   0  0
   35.7720  -16.3070    0.0000 O   0  0
   42.2020  -14.2440    0.0000 C   0  0
   42.9170  -13.8320    0.0000 C   0  0
   42.9170  -13.0070    0.0000 C   0  0
   43.6310  -12.5940    0.0000 C   0  0
   43.6310  -11.7690    0.0000 C   0  0
   44.3460  -11.3570    0.0000 C   0  0
   45.0600  -11.7690    0.0000 C   0  0
   45.0600  -12.5940    0.0000 C   0  0
   45.7750  -13.0070    0.0000 C   0  0
   45.7750  -13.8320    0.0000 C   0  0
   45.0600  -14.2440    0.0000 C   0  0
   45.0600  -15.0690    0.0000 C   0  0
   44.3460  -15.4820    0.0000 C   0  0
   43.6310  -15.0690    0.0000 C   0  0
   42.9170  -15.4820    0.0000 C   0  0
   42.2020  -15.0690    0.0000 C   0  0
   41.4880  -15.4820    0.0000 C   0  0
   40.7740  -15.0690    0.0000 C   0  0
   40.0590  -15.4820    0.0000 C   0  0
   39.3440  -15.0690    0.0000 C   0  0
   39.3440  -14.2440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08804

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15477

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   21.3080  -11.8690    0.0000 C   0  0
   20.5940  -12.2810    0.0000 C   0  0  1  0  0  0
   19.8790  -11.8690    0.0000 C   0  0
   22.0230  -12.2810    0.0000 O   0  0
   19.1650  -12.2810    0.0000 O   0  0
   20.5940  -13.1060    0.0000 O   0  0
   22.7370  -11.8690    0.0000 P   0  0
   23.1500  -12.5830    0.0000 O   0  0
   22.3250  -11.1540    0.0000 O   0  5
   23.4520  -11.4560    0.0000 O   0  0
   24.1660  -11.8690    0.0000 C   0  0
   24.8810  -11.4560    0.0000 C   0  0
   25.5950  -11.8690    0.0000 N   0  3
   26.0080  -11.1540    0.0000 C   0  0
   26.3100  -12.2810    0.0000 C   0  0
   25.1830  -12.5830    0.0000 C   0  0
   10.5910  -17.2310    0.0000 C   0  0
    9.8770  -16.8190    0.0000 C   0  0
    9.8770  -15.9940    0.0000 C   0  0
    9.1620  -15.5810    0.0000 C   0  0
    9.1620  -14.7560    0.0000 C   0  0
    8.4480  -14.3440    0.0000 C   0  0
    8.4480  -13.5190    0.0000 C   0  0
    7.7330  -13.1060    0.0000 C   0  0
    7.7330  -12.2810    0.0000 C   0  0
    8.4480  -11.8690    0.0000 C   0  0
    9.1620  -12.2810    0.0000 C   0  0
    9.8770  -11.8690    0.0000 C   0  0
   10.5910  -12.2810    0.0000 C   0  0
   11.3060  -11.8690    0.0000 C   0  0
   12.0200  -12.2810    0.0000 C   0  0
   12.7350  -11.8690    0.0000 C   0  0
   13.4490  -12.2810    0.0000 C   0  0
   14.1640  -11.8690    0.0000 C   0  0
   14.8780  -12.2810    0.0000 C   0  0
   15.5920  -11.8690    0.0000 C   0  0
   16.3070  -12.2810    0.0000 C   0  0
   17.0220  -11.8690    0.0000 C   0  0
   17.7360  -12.2810    0.0000 C   0  0
   18.4500  -11.8690    0.0000 C   0  0
   18.4500  -11.0440    0.0000 O   0  0
   19.8790  -16.8190    0.0000 C   0  0
   19.8790  -15.9940    0.0000 C   0  0
   20.5940  -15.5810    0.0000 C   0  0
   21.3080  -15.9940    0.0000 C   0  0
   22.0230  -15.5810    0.0000 C   0  0
   22.7370  -15.9940    0.0000 C   0  0
   22.7370  -16.8190    0.0000 C   0  0
   22.0230  -17.2310    0.0000 C   0  0
   22.0230  -18.0560    0.0000 C   0  0
   21.3080  -18.4690    0.0000 C   0  0
   20.5940  -18.0560    0.0000 C   0  0
   19.8790  -18.4690    0.0000 C   0  0
   19.1650  -18.0560    0.0000 C   0  0
   19.1650  -17.2310    0.0000 C   0  0
   18.4500  -16.8190    0.0000 C   0  0
   18.4500  -15.9940    0.0000 C   0  0
   19.1650  -15.5810    0.0000 C   0  0
   19.1650  -14.7560    0.0000 C   0  0
   19.8790  -14.3440    0.0000 C   0  0
   19.8790  -13.5190    0.0000 C   0  0
   19.1650  -13.1060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08805

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15478

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   38.0770  -15.1990    0.0000 C   0  0
   38.0770  -16.0240    0.0000 C   0  0  1  0  0  0
   37.3620  -16.4370    0.0000 C   0  0
   38.7910  -14.7870    0.0000 O   0  0
   36.6480  -16.0240    0.0000 O   0  0
   38.7910  -16.4370    0.0000 O   0  0
   38.7910  -13.9620    0.0000 P   0  0
   37.9660  -13.9620    0.0000 O   0  0
   39.6160  -13.9620    0.0000 O   0  5
   38.7910  -13.1370    0.0000 O   0  0
   39.5060  -12.7240    0.0000 C   0  0
   39.5060  -11.8990    0.0000 C   0  0
   40.2200  -11.4870    0.0000 N   0  3
   40.6320  -12.2010    0.0000 C   0  0
   39.8080  -10.7720    0.0000 C   0  0
   40.9340  -11.0740    0.0000 C   0  0
   31.6460  -17.2620    0.0000 C   0  0
   30.9320  -17.6740    0.0000 C   0  0
   30.2170  -17.2620    0.0000 C   0  0
   29.5030  -17.6740    0.0000 C   0  0
   28.7880  -17.2620    0.0000 C   0  0
   28.0740  -17.6740    0.0000 C   0  0
   27.3600  -17.2620    0.0000 C   0  0
   26.6450  -17.6740    0.0000 C   0  0
   25.9310  -17.2620    0.0000 C   0  0
   25.9310  -16.4370    0.0000 C   0  0
   26.6450  -16.0240    0.0000 C   0  0
   27.3600  -16.4370    0.0000 C   0  0
   28.0740  -16.0240    0.0000 C   0  0
   28.7880  -16.4370    0.0000 C   0  0
   29.5030  -16.0240    0.0000 C   0  0
   30.2170  -16.4370    0.0000 C   0  0
   30.9320  -16.0240    0.0000 C   0  0
   31.6460  -16.4370    0.0000 C   0  0
   32.3610  -16.0240    0.0000 C   0  0
   33.0750  -16.4370    0.0000 C   0  0
   33.7900  -16.0240    0.0000 C   0  0
   34.5040  -16.4370    0.0000 C   0  0
   35.2190  -16.0240    0.0000 C   0  0
   35.9330  -16.4370    0.0000 C   0  0
   35.9330  -17.2620    0.0000 O   0  0
   41.6490  -13.9620    0.0000 C   0  0
   42.3630  -13.5490    0.0000 C   0  0
   42.3630  -12.7240    0.0000 C   0  0
   43.0780  -12.3120    0.0000 C   0  0
   43.7920  -12.7240    0.0000 C   0  0
   44.5070  -12.3120    0.0000 C   0  0
   45.2210  -12.7240    0.0000 C   0  0
   45.2210  -13.5490    0.0000 C   0  0
   45.9360  -13.9620    0.0000 C   0  0
   45.9360  -14.7870    0.0000 C   0  0
   45.2210  -15.1990    0.0000 C   0  0
   45.2210  -16.0240    0.0000 C   0  0
   44.5070  -16.4370    0.0000 C   0  0
   43.7920  -16.0240    0.0000 C   0  0
   43.0780  -16.4370    0.0000 C   0  0
   42.3630  -16.0240    0.0000 C   0  0
   41.6490  -16.4370    0.0000 C   0  0
   40.9340  -16.0240    0.0000 C   0  0
   40.2200  -16.4370    0.0000 C   0  0
   39.5060  -16.0240    0.0000 C   0  0
   39.5060  -15.1990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08806

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15479

> <Molecular_Formula>
C52H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.671706

$$$$

  SciTegic01210910592D

 62 61  0  0  1  0            999 V2000
   19.4540  -14.6360    0.0000 C   0  0
   18.7400  -15.0490    0.0000 C   0  0  1  0  0  0
   18.0250  -14.6360    0.0000 C   0  0
   20.1690  -15.0490    0.0000 O   0  0
   17.3110  -15.0490    0.0000 O   0  0
   18.7400  -15.8740    0.0000 O   0  0
   20.8830  -14.6360    0.0000 P   0  0
   21.2960  -15.3510    0.0000 O   0  0
   20.4710  -13.9220    0.0000 O   0  5
   21.5980  -14.2240    0.0000 O   0  0
   22.3120  -14.6360    0.0000 C   0  0
   23.0270  -14.2240    0.0000 C   0  0
   23.7410  -14.6360    0.0000 N   0  3
   24.1540  -13.9220    0.0000 C   0  0
   24.4560  -15.0490    0.0000 C   0  0
   23.3290  -15.3510    0.0000 C   0  0
    8.7370  -19.9990    0.0000 C   0  0
    8.0230  -19.5860    0.0000 C   0  0
    8.0230  -18.7620    0.0000 C   0  0
    7.3080  -18.3490    0.0000 C   0  0
    7.3080  -17.5240    0.0000 C   0  0
    6.5940  -17.1120    0.0000 C   0  0
    6.5940  -16.2860    0.0000 C   0  0
    5.8790  -15.8740    0.0000 C   0  0
    5.8790  -15.0490    0.0000 C   0  0
    6.5940  -14.6360    0.0000 C   0  0
    7.3080  -15.0490    0.0000 C   0  0
    8.0230  -14.6360    0.0000 C   0  0
    8.7370  -15.0490    0.0000 C   0  0
    9.4520  -14.6360    0.0000 C   0  0
   10.1660  -15.0490    0.0000 C   0  0
   10.8810  -14.6360    0.0000 C   0  0
   11.5950  -15.0490    0.0000 C   0  0
   12.3100  -14.6360    0.0000 C   0  0
   13.0240  -15.0490    0.0000 C   0  0
   13.7380  -14.6360    0.0000 C   0  0
   14.4530  -15.0490    0.0000 C   0  0
   15.1670  -14.6360    0.0000 C   0  0
   15.8820  -15.0490    0.0000 C   0  0
   16.5960  -14.6360    0.0000 C   0  0
   16.5960  -13.8120    0.0000 O   0  0
   18.7400  -18.3490    0.0000 C   0  0
   18.7400  -17.5240    0.0000 C   0  0
   19.4540  -17.1120    0.0000 C   0  0
   20.1690  -17.5240    0.0000 C   0  0
   20.1690  -18.3490    0.0000 C   0  0
   20.8830  -18.7620    0.0000 C   0  0
   20.8830  -19.5860    0.0000 C   0  0
   20.1690  -19.9990    0.0000 C   0  0
   20.1690  -20.8240    0.0000 C   0  0
   19.4540  -21.2360    0.0000 C   0  0
   18.7400  -20.8240    0.0000 C   0  0
   18.0250  -21.2360    0.0000 C   0  0
   17.3110  -20.8240    0.0000 C   0  0
   17.3110  -19.9990    0.0000 C   0  0
   16.5960  -19.5860    0.0000 C   0  0
   16.5960  -18.7620    0.0000 C   0  0
   17.3110  -18.3490    0.0000 C   0  0
   17.3110  -17.5240    0.0000 C   0  0
   18.0250  -17.1120    0.0000 C   0  0
   18.0250  -16.2860    0.0000 C   0  0
   17.3110  -15.8740    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 61  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08807

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15480

> <Molecular_Formula>
C52H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.656056

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   37.6950  -11.8560    0.0000 C   0  0
   37.6950  -12.6820    0.0000 C   0  0  1  0  0  0
   36.9810  -13.0940    0.0000 C   0  0
   38.4100  -11.4440    0.0000 O   0  0
   36.2660  -12.6820    0.0000 O   0  0
   38.4100  -13.0940    0.0000 O   0  0
   38.4100  -10.6190    0.0000 P   0  0
   37.5850  -10.6190    0.0000 O   0  0
   39.2350  -10.6190    0.0000 O   0  5
   38.4100   -9.7940    0.0000 O   0  0
   39.1240   -9.3820    0.0000 C   0  0
   39.1240   -8.5560    0.0000 C   0  0
   39.8390   -8.1440    0.0000 N   0  3
   40.2510   -8.8580    0.0000 C   0  0
   39.4260   -7.4300    0.0000 C   0  0
   40.5530   -7.7320    0.0000 C   0  0
   31.2650  -13.9190    0.0000 C   0  0
   30.5500  -14.3320    0.0000 C   0  0
   29.8360  -13.9190    0.0000 C   0  0
   29.1220  -14.3320    0.0000 C   0  0
   28.4070  -13.9190    0.0000 C   0  0
   27.6930  -14.3320    0.0000 C   0  0
   26.9780  -13.9190    0.0000 C   0  0
   26.2640  -14.3320    0.0000 C   0  0
   25.5490  -13.9190    0.0000 C   0  0
   25.5490  -13.0940    0.0000 C   0  0
   26.2640  -12.6820    0.0000 C   0  0
   26.9780  -13.0940    0.0000 C   0  0
   27.6930  -12.6820    0.0000 C   0  0
   28.4070  -13.0940    0.0000 C   0  0
   29.1220  -12.6820    0.0000 C   0  0
   29.8360  -13.0940    0.0000 C   0  0
   30.5500  -12.6820    0.0000 C   0  0
   31.2650  -13.0940    0.0000 C   0  0
   31.9800  -12.6820    0.0000 C   0  0
   32.6940  -13.0940    0.0000 C   0  0
   33.4080  -12.6820    0.0000 C   0  0
   34.1230  -13.0940    0.0000 C   0  0
   34.8370  -12.6820    0.0000 C   0  0
   35.5520  -13.0940    0.0000 C   0  0
   35.5520  -13.9190    0.0000 O   0  0
   54.1280  -13.0940    0.0000 C   0  0
   53.4140  -12.6820    0.0000 C   0  0
   52.6990  -13.0940    0.0000 C   0  0
   51.9850  -12.6820    0.0000 C   0  0
   51.2700  -13.0940    0.0000 C   0  0
   50.5560  -12.6820    0.0000 C   0  0
   49.8410  -13.0940    0.0000 C   0  0
   49.1270  -12.6820    0.0000 C   0  0
   48.4120  -13.0940    0.0000 C   0  0
   47.6980  -12.6820    0.0000 C   0  0
   46.9830  -13.0940    0.0000 C   0  0
   46.2690  -12.6820    0.0000 C   0  0
   45.5540  -13.0940    0.0000 C   0  0
   44.8400  -12.6820    0.0000 C   0  0
   44.1260  -13.0940    0.0000 C   0  0
   43.4110  -12.6820    0.0000 C   0  0
   42.6960  -13.0940    0.0000 C   0  0
   41.9820  -12.6820    0.0000 C   0  0
   41.2680  -13.0940    0.0000 C   0  0
   40.5530  -12.6820    0.0000 C   0  0
   39.8390  -13.0940    0.0000 C   0  0
   39.1240  -12.6820    0.0000 C   0  0
   39.1240  -11.8560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:0)

> <Source_Id>
HMDB08808

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15481

> <Molecular_Formula>
C54H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
927.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   37.5540   -6.7330    0.0000 C   0  0
   37.5540   -5.9080    0.0000 C   0  0  1  0  0  0
   36.8390   -5.4960    0.0000 C   0  0
   36.8390   -7.1460    0.0000 O   0  0
   36.1250   -5.9080    0.0000 O   0  0
   38.2680   -5.4960    0.0000 O   0  0
   36.8390   -7.9710    0.0000 P   0  0
   37.6640   -7.9710    0.0000 O   0  0
   36.0140   -7.9710    0.0000 O   0  5
   36.8390   -8.7960    0.0000 O   0  0
   36.1250   -9.2080    0.0000 C   0  0
   36.1250  -10.0330    0.0000 C   0  0
   35.4100  -10.4460    0.0000 N   0  3
   34.9980   -9.7310    0.0000 C   0  0
   35.8230  -11.1600    0.0000 C   0  0
   34.6960  -10.8580    0.0000 C   0  0
   27.5510  -10.8580    0.0000 C   0  0
   26.8370  -10.4460    0.0000 C   0  0
   26.8370   -9.6210    0.0000 C   0  0
   26.1220   -9.2080    0.0000 C   0  0
   26.1220   -8.3830    0.0000 C   0  0
   25.4080   -7.9710    0.0000 C   0  0
   25.4080   -7.1460    0.0000 C   0  0
   24.6930   -6.7330    0.0000 C   0  0
   24.6930   -5.9080    0.0000 C   0  0
   25.4080   -5.4960    0.0000 C   0  0
   26.1220   -5.9080    0.0000 C   0  0
   26.8370   -5.4960    0.0000 C   0  0
   27.5510   -5.9080    0.0000 C   0  0
   28.2660   -5.4960    0.0000 C   0  0
   28.9800   -5.9080    0.0000 C   0  0
   29.6950   -5.4960    0.0000 C   0  0
   30.4090   -5.9080    0.0000 C   0  0
   31.1240   -5.4960    0.0000 C   0  0
   31.8380   -5.9080    0.0000 C   0  0
   32.5530   -5.4960    0.0000 C   0  0
   33.2670   -5.9080    0.0000 C   0  0
   33.9810   -5.4960    0.0000 C   0  0
   34.6960   -5.9080    0.0000 C   0  0
   35.4100   -5.4960    0.0000 C   0  0
   35.4100   -4.6710    0.0000 O   0  0
   45.4130   -0.5460    0.0000 C   0  0
   46.1270   -0.9580    0.0000 C   0  0
   46.1270   -1.7830    0.0000 C   0  0
   46.8420   -2.1960    0.0000 C   0  0
   46.8420   -3.0210    0.0000 C   0  0
   47.5560   -3.4330    0.0000 C   0  0
   47.5560   -4.2580    0.0000 C   0  0
   48.2710   -4.6710    0.0000 C   0  0
   48.2710   -5.4960    0.0000 C   0  0
   47.5560   -5.9080    0.0000 C   0  0
   46.8420   -5.4960    0.0000 C   0  0
   46.1270   -5.9080    0.0000 C   0  0
   45.4130   -5.4960    0.0000 C   0  0
   44.6980   -5.9080    0.0000 C   0  0
   43.9840   -5.4960    0.0000 C   0  0
   43.2700   -5.9080    0.0000 C   0  0
   42.5550   -5.4960    0.0000 C   0  0
   41.8410   -5.9080    0.0000 C   0  0
   41.1260   -5.4960    0.0000 C   0  0
   40.4120   -5.9080    0.0000 C   0  0
   39.6970   -5.4960    0.0000 C   0  0
   38.9830   -5.9080    0.0000 C   0  0
   38.9830   -6.7330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:1(13Z))

> <Source_Id>
HMDB08809

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15482

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   36.2440   -9.3630    0.0000 C   0  0
   36.2440   -8.5380    0.0000 C   0  0  1  0  0  0
   35.5290   -8.1250    0.0000 C   0  0
   35.5290   -9.7750    0.0000 O   0  0
   34.8150   -8.5380    0.0000 O   0  0
   36.9580   -8.1250    0.0000 O   0  0
   35.5290  -10.6000    0.0000 P   0  0
   36.3540  -10.6000    0.0000 O   0  0
   34.7040  -10.6000    0.0000 O   0  5
   35.5290  -11.4250    0.0000 O   0  0
   34.8150  -11.8380    0.0000 C   0  0
   34.8150  -12.6630    0.0000 C   0  0
   34.1000  -13.0750    0.0000 N   0  3
   33.6880  -12.3610    0.0000 C   0  0
   34.5130  -13.7900    0.0000 C   0  0
   33.3860  -13.4880    0.0000 C   0  0
   26.2410  -13.4880    0.0000 C   0  0
   25.5270  -13.0750    0.0000 C   0  0
   25.5270  -12.2500    0.0000 C   0  0
   24.8120  -11.8380    0.0000 C   0  0
   24.8120  -11.0130    0.0000 C   0  0
   24.0980  -10.6000    0.0000 C   0  0
   24.0980   -9.7750    0.0000 C   0  0
   23.3830   -9.3630    0.0000 C   0  0
   23.3830   -8.5380    0.0000 C   0  0
   24.0980   -8.1250    0.0000 C   0  0
   24.8120   -8.5380    0.0000 C   0  0
   25.5270   -8.1250    0.0000 C   0  0
   26.2410   -8.5380    0.0000 C   0  0
   26.9560   -8.1250    0.0000 C   0  0
   27.6700   -8.5380    0.0000 C   0  0
   28.3850   -8.1250    0.0000 C   0  0
   29.0990   -8.5380    0.0000 C   0  0
   29.8140   -8.1250    0.0000 C   0  0
   30.5280   -8.5380    0.0000 C   0  0
   31.2420   -8.1250    0.0000 C   0  0
   31.9570   -8.5380    0.0000 C   0  0
   32.6710   -8.1250    0.0000 C   0  0
   33.3860   -8.5380    0.0000 C   0  0
   34.1000   -8.1250    0.0000 C   0  0
   34.1000   -7.3000    0.0000 O   0  0
   44.1030   -5.6500    0.0000 C   0  0
   44.8170   -6.0630    0.0000 C   0  0
   45.5320   -5.6500    0.0000 C   0  0
   46.2460   -6.0630    0.0000 C   0  0
   46.9610   -5.6500    0.0000 C   0  0
   47.6750   -6.0630    0.0000 C   0  0
   47.6750   -6.8880    0.0000 C   0  0
   46.9610   -7.3000    0.0000 C   0  0
   46.9610   -8.1250    0.0000 C   0  0
   46.2460   -8.5380    0.0000 C   0  0
   45.5320   -8.1250    0.0000 C   0  0
   44.8170   -8.5380    0.0000 C   0  0
   44.1030   -8.1250    0.0000 C   0  0
   43.3880   -8.5380    0.0000 C   0  0
   42.6740   -8.1250    0.0000 C   0  0
   41.9600   -8.5380    0.0000 C   0  0
   41.2450   -8.1250    0.0000 C   0  0
   40.5310   -8.5380    0.0000 C   0  0
   39.8160   -8.1250    0.0000 C   0  0
   39.1020   -8.5380    0.0000 C   0  0
   38.3870   -8.1250    0.0000 C   0  0
   37.6730   -8.5380    0.0000 C   0  0
   37.6730   -9.3630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08810

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15483

> <Molecular_Formula>
C54H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.734306

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   33.6400   -8.3610    0.0000 C   0  0
   33.6400   -7.5360    0.0000 C   0  0  1  0  0  0
   32.9260   -7.1230    0.0000 C   0  0
   32.9260   -8.7730    0.0000 O   0  0
   32.2110   -7.5360    0.0000 O   0  0
   34.3550   -7.1230    0.0000 O   0  0
   32.9260   -9.5980    0.0000 P   0  0
   33.7510   -9.5980    0.0000 O   0  0
   32.1010   -9.5980    0.0000 O   0  5
   32.9260  -10.4230    0.0000 O   0  0
   32.2110  -10.8360    0.0000 C   0  0
   32.2110  -11.6610    0.0000 C   0  0
   31.4970  -12.0730    0.0000 N   0  3
   31.0840  -11.3590    0.0000 C   0  0
   31.9090  -12.7880    0.0000 C   0  0
   30.7820  -12.4860    0.0000 C   0  0
   23.6380  -12.4860    0.0000 C   0  0
   22.9230  -12.0730    0.0000 C   0  0
   22.9230  -11.2480    0.0000 C   0  0
   22.2090  -10.8360    0.0000 C   0  0
   22.2090  -10.0110    0.0000 C   0  0
   21.4940   -9.5980    0.0000 C   0  0
   21.4940   -8.7730    0.0000 C   0  0
   20.7800   -8.3610    0.0000 C   0  0
   20.7800   -7.5360    0.0000 C   0  0
   21.4940   -7.1230    0.0000 C   0  0
   22.2090   -7.5360    0.0000 C   0  0
   22.9230   -7.1230    0.0000 C   0  0
   23.6380   -7.5360    0.0000 C   0  0
   24.3520   -7.1230    0.0000 C   0  0
   25.0660   -7.5360    0.0000 C   0  0
   25.7810   -7.1230    0.0000 C   0  0
   26.4950   -7.5360    0.0000 C   0  0
   27.2100   -7.1230    0.0000 C   0  0
   27.9240   -7.5360    0.0000 C   0  0
   28.6390   -7.1230    0.0000 C   0  0
   29.3530   -7.5360    0.0000 C   0  0
   30.0680   -7.1230    0.0000 C   0  0
   30.7820   -7.5360    0.0000 C   0  0
   31.4970   -7.1230    0.0000 C   0  0
   31.4970   -6.2980    0.0000 O   0  0
   39.3560   -5.8860    0.0000 C   0  0
   38.6420   -6.2980    0.0000 C   0  0
   37.9270   -5.8860    0.0000 C   0  0
   37.9270   -5.0610    0.0000 C   0  0
   37.2120   -4.6480    0.0000 C   0  0
   37.2120   -3.8230    0.0000 C   0  0
   37.9270   -3.4110    0.0000 C   0  0
   38.6420   -3.8230    0.0000 C   0  0
   39.3560   -3.4110    0.0000 C   0  0
   40.0700   -3.8230    0.0000 C   0  0
   40.0700   -4.6480    0.0000 C   0  0
   40.7850   -5.0610    0.0000 C   0  0
   40.7850   -5.8860    0.0000 C   0  0
   40.0700   -6.2980    0.0000 C   0  0
   40.0700   -7.1230    0.0000 C   0  0
   39.3560   -7.5360    0.0000 C   0  0
   38.6420   -7.1230    0.0000 C   0  0
   37.9270   -7.5360    0.0000 C   0  0
   37.2120   -7.1230    0.0000 C   0  0
   36.4980   -7.5360    0.0000 C   0  0
   35.7840   -7.1230    0.0000 C   0  0
   35.0690   -7.5360    0.0000 C   0  0
   35.0690   -8.3610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08811

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15484

> <Molecular_Formula>
C54H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.703006

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   20.9810  -13.6100    0.0000 C   0  0
   20.2670  -14.0230    0.0000 C   0  0  1  0  0  0
   19.5520  -13.6100    0.0000 C   0  0
   21.6960  -14.0230    0.0000 O   0  0
   18.8380  -14.0230    0.0000 O   0  0
   20.2670  -14.8480    0.0000 O   0  0
   22.4100  -13.6100    0.0000 P   0  0
   22.8230  -14.3250    0.0000 O   0  0
   21.9980  -12.8960    0.0000 O   0  5
   23.1250  -13.1980    0.0000 O   0  0
   23.8390  -13.6100    0.0000 C   0  0
   24.5540  -13.1980    0.0000 C   0  0
   25.2680  -13.6100    0.0000 N   0  3
   25.6810  -12.8960    0.0000 C   0  0
   25.9830  -14.0230    0.0000 C   0  0
   24.8560  -14.3250    0.0000 C   0  0
    2.4050  -15.2600    0.0000 C   0  0
    3.1200  -14.8480    0.0000 C   0  0
    3.8340  -15.2600    0.0000 C   0  0
    4.5480  -14.8480    0.0000 C   0  0
    5.2630  -15.2600    0.0000 C   0  0
    5.9770  -14.8480    0.0000 C   0  0
    6.6920  -15.2600    0.0000 C   0  0
    7.4060  -14.8480    0.0000 C   0  0
    7.4060  -14.0230    0.0000 C   0  0
    8.1210  -13.6100    0.0000 C   0  0
    8.8350  -14.0230    0.0000 C   0  0
    9.5500  -13.6100    0.0000 C   0  0
   10.2640  -14.0230    0.0000 C   0  0
   10.9790  -13.6100    0.0000 C   0  0
   11.6930  -14.0230    0.0000 C   0  0
   12.4080  -13.6100    0.0000 C   0  0
   13.1220  -14.0230    0.0000 C   0  0
   13.8370  -13.6100    0.0000 C   0  0
   14.5510  -14.0230    0.0000 C   0  0
   15.2660  -13.6100    0.0000 C   0  0
   15.9800  -14.0230    0.0000 C   0  0
   16.6940  -13.6100    0.0000 C   0  0
   17.4090  -14.0230    0.0000 C   0  0
   18.1230  -13.6100    0.0000 C   0  0
   18.1230  -12.7860    0.0000 O   0  0
   20.2670  -22.2730    0.0000 C   0  0
   20.2670  -21.4480    0.0000 C   0  0
   19.5520  -21.0360    0.0000 C   0  0
   19.5520  -20.2100    0.0000 C   0  0
   18.8380  -19.7980    0.0000 C   0  0
   18.8380  -18.9730    0.0000 C   0  0
   19.5520  -18.5600    0.0000 C   0  0
   20.2670  -18.9730    0.0000 C   0  0
   20.9810  -18.5600    0.0000 C   0  0
   21.6960  -18.9730    0.0000 C   0  0
   21.6960  -19.7980    0.0000 C   0  0
   22.4100  -20.2100    0.0000 C   0  0
   23.1250  -19.7980    0.0000 C   0  0
   23.1250  -18.9730    0.0000 C   0  0
   23.8390  -18.5600    0.0000 C   0  0
   23.8390  -17.7360    0.0000 C   0  0
   23.1250  -17.3230    0.0000 C   0  0
   22.4100  -17.7360    0.0000 C   0  0
   21.6960  -17.3230    0.0000 C   0  0
   21.6960  -16.4980    0.0000 C   0  0
   20.9810  -16.0860    0.0000 C   0  0
   20.9810  -15.2600    0.0000 C   0  0
   21.6960  -14.8480    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08812

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15485

> <Molecular_Formula>
C54H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.687356

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   33.7920   -7.1820    0.0000 C   0  0
   33.7920   -6.3570    0.0000 C   0  0  1  0  0  0
   33.0780   -5.9450    0.0000 C   0  0
   33.0780   -7.5950    0.0000 O   0  0
   32.3630   -6.3570    0.0000 O   0  0
   34.5070   -5.9450    0.0000 O   0  0
   33.0780   -8.4200    0.0000 P   0  0
   33.9030   -8.4200    0.0000 O   0  0
   32.2530   -8.4200    0.0000 O   0  5
   33.0780   -9.2450    0.0000 O   0  0
   32.3630   -9.6570    0.0000 C   0  0
   32.3630  -10.4820    0.0000 C   0  0
   31.6490  -10.8950    0.0000 N   0  3
   31.2360  -10.1800    0.0000 C   0  0
   32.0610  -11.6090    0.0000 C   0  0
   30.9340  -11.3070    0.0000 C   0  0
   23.7900  -11.3070    0.0000 C   0  0
   23.0750  -10.8950    0.0000 C   0  0
   23.0750  -10.0700    0.0000 C   0  0
   22.3610   -9.6570    0.0000 C   0  0
   22.3610   -8.8320    0.0000 C   0  0
   21.6460   -8.4200    0.0000 C   0  0
   21.6460   -7.5950    0.0000 C   0  0
   20.9320   -7.1820    0.0000 C   0  0
   20.9320   -6.3570    0.0000 C   0  0
   21.6460   -5.9450    0.0000 C   0  0
   22.3610   -6.3570    0.0000 C   0  0
   23.0750   -5.9450    0.0000 C   0  0
   23.7900   -6.3570    0.0000 C   0  0
   24.5040   -5.9450    0.0000 C   0  0
   25.2180   -6.3570    0.0000 C   0  0
   25.9330   -5.9450    0.0000 C   0  0
   26.6480   -6.3570    0.0000 C   0  0
   27.3620   -5.9450    0.0000 C   0  0
   28.0760   -6.3570    0.0000 C   0  0
   28.7910   -5.9450    0.0000 C   0  0
   29.5050   -6.3570    0.0000 C   0  0
   30.2200   -5.9450    0.0000 C   0  0
   30.9340   -6.3570    0.0000 C   0  0
   31.6490   -5.9450    0.0000 C   0  0
   31.6490   -5.1200    0.0000 O   0  0
   38.0790   -4.7070    0.0000 C   0  0
   37.3640   -5.1200    0.0000 C   0  0
   36.6500   -4.7070    0.0000 C   0  0
   36.6500   -3.8820    0.0000 C   0  0
   37.3640   -3.4700    0.0000 C   0  0
   37.3640   -2.6450    0.0000 C   0  0
   38.0790   -2.2320    0.0000 C   0  0
   38.7940   -2.6450    0.0000 C   0  0
   39.5080   -2.2320    0.0000 C   0  0
   40.2220   -2.6450    0.0000 C   0  0
   40.2220   -3.4700    0.0000 C   0  0
   40.9370   -3.8820    0.0000 C   0  0
   40.9370   -4.7070    0.0000 C   0  0
   40.2220   -5.1200    0.0000 C   0  0
   40.2220   -5.9450    0.0000 C   0  0
   39.5080   -6.3570    0.0000 C   0  0
   38.7940   -5.9450    0.0000 C   0  0
   38.0790   -6.3570    0.0000 C   0  0
   37.3640   -5.9450    0.0000 C   0  0
   36.6500   -6.3570    0.0000 C   0  0
   35.9360   -5.9450    0.0000 C   0  0
   35.2210   -6.3570    0.0000 C   0  0
   35.2210   -7.1820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08813

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15486

> <Molecular_Formula>
C54H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.687356

$$$$

  SciTegic01210910592D

 64 63  0  0  1  0            999 V2000
   19.8010  -13.6890    0.0000 C   0  0
   19.0870  -14.1020    0.0000 C   0  0  1  0  0  0
   18.3720  -13.6890    0.0000 C   0  0
   20.5160  -14.1020    0.0000 O   0  0
   17.6580  -14.1020    0.0000 O   0  0
   19.0870  -14.9270    0.0000 O   0  0
   21.2300  -13.6890    0.0000 P   0  0
   21.6430  -14.4040    0.0000 O   0  0
   20.8180  -12.9750    0.0000 O   0  5
   21.9450  -13.2770    0.0000 O   0  0
   22.6590  -13.6890    0.0000 C   0  0
   23.3740  -13.2770    0.0000 C   0  0
   24.0880  -13.6890    0.0000 N   0  3
   24.5010  -12.9750    0.0000 C   0  0
   24.8030  -14.1020    0.0000 C   0  0
   23.6760  -14.4040    0.0000 C   0  0
    1.2250  -15.3390    0.0000 C   0  0
    1.9400  -14.9270    0.0000 C   0  0
    2.6540  -15.3390    0.0000 C   0  0
    3.3680  -14.9270    0.0000 C   0  0
    4.0830  -15.3390    0.0000 C   0  0
    4.7970  -14.9270    0.0000 C   0  0
    5.5120  -15.3390    0.0000 C   0  0
    6.2260  -14.9270    0.0000 C   0  0
    6.2260  -14.1020    0.0000 C   0  0
    6.9410  -13.6890    0.0000 C   0  0
    7.6550  -14.1020    0.0000 C   0  0
    8.3700  -13.6890    0.0000 C   0  0
    9.0840  -14.1020    0.0000 C   0  0
    9.7990  -13.6890    0.0000 C   0  0
   10.5130  -14.1020    0.0000 C   0  0
   11.2280  -13.6890    0.0000 C   0  0
   11.9420  -14.1020    0.0000 C   0  0
   12.6570  -13.6890    0.0000 C   0  0
   13.3710  -14.1020    0.0000 C   0  0
   14.0860  -13.6890    0.0000 C   0  0
   14.8000  -14.1020    0.0000 C   0  0
   15.5140  -13.6890    0.0000 C   0  0
   16.2290  -14.1020    0.0000 C   0  0
   16.9430  -13.6890    0.0000 C   0  0
   16.9430  -12.8640    0.0000 O   0  0
   17.6580  -22.3520    0.0000 C   0  0
   17.6580  -21.5270    0.0000 C   0  0
   16.9430  -21.1140    0.0000 C   0  0
   16.9430  -20.2890    0.0000 C   0  0
   17.6580  -19.8770    0.0000 C   0  0
   17.6580  -19.0520    0.0000 C   0  0
   18.3720  -18.6390    0.0000 C   0  0
   19.0870  -19.0520    0.0000 C   0  0
   19.8010  -18.6390    0.0000 C   0  0
   20.5160  -19.0520    0.0000 C   0  0
   20.5160  -19.8770    0.0000 C   0  0
   21.2300  -20.2890    0.0000 C   0  0
   21.9450  -19.8770    0.0000 C   0  0
   21.9450  -19.0520    0.0000 C   0  0
   22.6590  -18.6390    0.0000 C   0  0
   22.6590  -17.8140    0.0000 C   0  0
   21.9450  -17.4020    0.0000 C   0  0
   21.2300  -17.8140    0.0000 C   0  0
   20.5160  -17.4020    0.0000 C   0  0
   20.5160  -16.5770    0.0000 C   0  0
   19.8010  -16.1640    0.0000 C   0  0
   19.8010  -15.3390    0.0000 C   0  0
   20.5160  -14.9270    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 63  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08814

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15487

> <Molecular_Formula>
C54H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.671706

$$$$

  SciTegic01210910592D

 66 65  0  0  1  0            999 V2000
   38.4780  -12.6090    0.0000 C   0  0
   38.4780  -13.4340    0.0000 C   0  0  1  0  0  0
   37.7630  -13.8460    0.0000 C   0  0
   39.1920  -12.1960    0.0000 O   0  0
   37.0480  -13.4340    0.0000 O   0  0
   39.1920  -13.8460    0.0000 O   0  0
   39.1920  -11.3710    0.0000 P   0  0
   38.3670  -11.3710    0.0000 O   0  0
   40.0170  -11.3710    0.0000 O   0  5
   39.1920  -10.5460    0.0000 O   0  0
   39.9060  -10.1340    0.0000 C   0  0
   39.9060   -9.3090    0.0000 C   0  0
   40.6210   -8.8960    0.0000 N   0  3
   41.0330   -9.6110    0.0000 C   0  0
   40.2080   -8.1820    0.0000 C   0  0
   41.3350   -8.4840    0.0000 C   0  0
   32.0470  -14.6710    0.0000 C   0  0
   31.3330  -15.0840    0.0000 C   0  0
   30.6180  -14.6710    0.0000 C   0  0
   29.9040  -15.0840    0.0000 C   0  0
   29.1890  -14.6710    0.0000 C   0  0
   28.4750  -15.0840    0.0000 C   0  0
   27.7600  -14.6710    0.0000 C   0  0
   27.0460  -15.0840    0.0000 C   0  0
   26.3320  -14.6710    0.0000 C   0  0
   26.3320  -13.8460    0.0000 C   0  0
   27.0460  -13.4340    0.0000 C   0  0
   27.7600  -13.8460    0.0000 C   0  0
   28.4750  -13.4340    0.0000 C   0  0
   29.1890  -13.8460    0.0000 C   0  0
   29.9040  -13.4340    0.0000 C   0  0
   30.6180  -13.8460    0.0000 C   0  0
   31.3330  -13.4340    0.0000 C   0  0
   32.0470  -13.8460    0.0000 C   0  0
   32.7620  -13.4340    0.0000 C   0  0
   33.4760  -13.8460    0.0000 C   0  0
   34.1910  -13.4340    0.0000 C   0  0
   34.9050  -13.8460    0.0000 C   0  0
   35.6200  -13.4340    0.0000 C   0  0
   36.3340  -13.8460    0.0000 C   0  0
   36.3340  -14.6710    0.0000 O   0  0
   56.3390  -13.8460    0.0000 C   0  0
   55.6250  -13.4340    0.0000 C   0  0
   54.9100  -13.8460    0.0000 C   0  0
   54.1960  -13.4340    0.0000 C   0  0
   53.4810  -13.8460    0.0000 C   0  0
   52.7670  -13.4340    0.0000 C   0  0
   52.0520  -13.8460    0.0000 C   0  0
   51.3380  -13.4340    0.0000 C   0  0
   50.6240  -13.8460    0.0000 C   0  0
   49.9090  -13.4340    0.0000 C   0  0
   49.1950  -13.8460    0.0000 C   0  0
   48.4800  -13.4340    0.0000 C   0  0
   47.7660  -13.8460    0.0000 C   0  0
   47.0510  -13.4340    0.0000 C   0  0
   46.3370  -13.8460    0.0000 C   0  0
   45.6220  -13.4340    0.0000 C   0  0
   44.9080  -13.8460    0.0000 C   0  0
   44.1930  -13.4340    0.0000 C   0  0
   43.4790  -13.8460    0.0000 C   0  0
   42.7640  -13.4340    0.0000 C   0  0
   42.0500  -13.8460    0.0000 C   0  0
   41.3350  -13.4340    0.0000 C   0  0
   40.6210  -13.8460    0.0000 C   0  0
   39.9060  -13.4340    0.0000 C   0  0
   39.9060  -12.6090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 65  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/24:0)

> <Source_Id>
HMDB08815

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15488

> <Molecular_Formula>
C56H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
955.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  1  0            999 V2000
   36.3500   -6.9260    0.0000 C   0  0
   36.3500   -6.1000    0.0000 C   0  0  1  0  0  0
   35.6360   -5.6880    0.0000 C   0  0
   35.6360   -7.3380    0.0000 O   0  0
   34.9210   -6.1000    0.0000 O   0  0
   37.0650   -5.6880    0.0000 O   0  0
   35.6360   -8.1630    0.0000 P   0  0
   36.4610   -8.1630    0.0000 O   0  0
   34.8110   -8.1630    0.0000 O   0  5
   35.6360   -8.9880    0.0000 O   0  0
   34.9210   -9.4000    0.0000 C   0  0
   34.9210  -10.2260    0.0000 C   0  0
   34.2070  -10.6380    0.0000 N   0  3
   33.7940   -9.9240    0.0000 C   0  0
   34.6190  -11.3520    0.0000 C   0  0
   33.4920  -11.0500    0.0000 C   0  0
   26.3480  -11.0500    0.0000 C   0  0
   25.6330  -10.6380    0.0000 C   0  0
   25.6330   -9.8130    0.0000 C   0  0
   24.9190   -9.4000    0.0000 C   0  0
   24.9190   -8.5760    0.0000 C   0  0
   24.2040   -8.1630    0.0000 C   0  0
   24.2040   -7.3380    0.0000 C   0  0
   23.4900   -6.9260    0.0000 C   0  0
   23.4900   -6.1000    0.0000 C   0  0
   24.2040   -5.6880    0.0000 C   0  0
   24.9190   -6.1000    0.0000 C   0  0
   25.6330   -5.6880    0.0000 C   0  0
   26.3480   -6.1000    0.0000 C   0  0
   27.0620   -5.6880    0.0000 C   0  0
   27.7770   -6.1000    0.0000 C   0  0
   28.4910   -5.6880    0.0000 C   0  0
   29.2060   -6.1000    0.0000 C   0  0
   29.9200   -5.6880    0.0000 C   0  0
   30.6350   -6.1000    0.0000 C   0  0
   31.3490   -5.6880    0.0000 C   0  0
   32.0630   -6.1000    0.0000 C   0  0
   32.7780   -5.6880    0.0000 C   0  0
   33.4920   -6.1000    0.0000 C   0  0
   34.2070   -5.6880    0.0000 C   0  0
   34.2070   -4.8630    0.0000 O   0  0
   45.6380   -0.7380    0.0000 C   0  0
   46.3530   -1.1500    0.0000 C   0  0
   46.3530   -1.9760    0.0000 C   0  0
   47.0670   -2.3880    0.0000 C   0  0
   47.0670   -3.2130    0.0000 C   0  0
   47.7820   -3.6260    0.0000 C   0  0
   47.7820   -4.4500    0.0000 C   0  0
   48.4960   -4.8630    0.0000 C   0  0
   48.4960   -5.6880    0.0000 C   0  0
   47.7820   -6.1000    0.0000 C   0  0
   47.0670   -5.6880    0.0000 C   0  0
   46.3530   -6.1000    0.0000 C   0  0
   45.6380   -5.6880    0.0000 C   0  0
   44.9240   -6.1000    0.0000 C   0  0
   44.2100   -5.6880    0.0000 C   0  0
   43.4950   -6.1000    0.0000 C   0  0
   42.7810   -5.6880    0.0000 C   0  0
   42.0660   -6.1000    0.0000 C   0  0
   41.3520   -5.6880    0.0000 C   0  0
   40.6370   -6.1000    0.0000 C   0  0
   39.9230   -5.6880    0.0000 C   0  0
   39.2080   -6.1000    0.0000 C   0  0
   38.4940   -5.6880    0.0000 C   0  0
   37.7790   -6.1000    0.0000 C   0  0
   37.7790   -6.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 65  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/24:1(15Z))
LMGP01011163

> <Source_Id>
HMDB08816
LMGP01011163

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15489

> <Molecular_Formula>
C56H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.781256

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.6010  -12.0290    0.0000 C   0  0
   20.8860  -12.4420    0.0000 C   0  0
   20.1720  -12.0290    0.0000 C   0  0
   22.3150  -12.4420    0.0000 O   0  0
   19.4570  -12.4420    0.0000 O   0  0
   20.8860  -13.2660    0.0000 O   0  0
   23.0300  -12.0290    0.0000 P   0  0
   23.4420  -12.7440    0.0000 O   0  0
   22.6170  -11.3150    0.0000 O   0  5
   23.7440  -11.6160    0.0000 O   0  0
   24.4590  -12.0290    0.0000 C   0  0
   25.1730  -11.6160    0.0000 C   0  0
   25.8880  -12.0290    0.0000 N   0  3
   26.3000  -11.3150    0.0000 C   0  0
   26.6020  -12.4420    0.0000 C   0  0
   25.4750  -12.7440    0.0000 C   0  0
   10.8840  -17.3920    0.0000 C   0  0
   10.1690  -16.9790    0.0000 C   0  0
   10.1690  -16.1540    0.0000 C   0  0
    9.4550  -15.7420    0.0000 C   0  0
    9.4550  -14.9160    0.0000 C   0  0
    8.7400  -14.5040    0.0000 C   0  0
    8.7400  -13.6790    0.0000 C   0  0
    8.0260  -13.2660    0.0000 C   0  0
    8.0260  -12.4420    0.0000 C   0  0
    8.7400  -12.0290    0.0000 C   0  0
    9.4550  -12.4420    0.0000 C   0  0
   10.1690  -12.0290    0.0000 C   0  0
   10.8840  -12.4420    0.0000 C   0  0
   11.5980  -12.0290    0.0000 C   0  0
   12.3130  -12.4420    0.0000 C   0  0
   13.0270  -12.0290    0.0000 C   0  0
   13.7420  -12.4420    0.0000 C   0  0
   14.4560  -12.0290    0.0000 C   0  0
   15.1700  -12.4420    0.0000 C   0  0
   15.8850  -12.0290    0.0000 C   0  0
   16.6000  -12.4420    0.0000 C   0  0
   17.3140  -12.0290    0.0000 C   0  0
   18.0280  -12.4420    0.0000 C   0  0
   18.7430  -12.0290    0.0000 C   0  0
   18.7430  -11.2040    0.0000 O   0  0
   20.1720  -13.6790    0.0000 C   0  0
   20.1720  -14.5040    0.0000 C   0  0
   20.8860  -14.9160    0.0000 C   0  0
   20.8860  -15.7420    0.0000 C   0  0
   21.6010  -16.1540    0.0000 C   0  0
   21.6010  -16.9790    0.0000 C   0  0
   22.3150  -17.3920    0.0000 C   0  0
   22.3150  -18.2160    0.0000 C   0  0
   23.0300  -18.6290    0.0000 C   0  0
   23.0300  -19.4540    0.0000 C   0  0
   23.7440  -19.8660    0.0000 C   0  0
   23.7440  -20.6920    0.0000 C   0  0
   24.4590  -21.1040    0.0000 C   0  0
   24.4590  -21.9290    0.0000 C   0  0
   25.1730  -22.3420    0.0000 C   0  0
   25.1730  -23.1660    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/dm16:0)

> <Source_Id>
HMDB08817

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15490

> <Molecular_Formula>
C48H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.676791

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   19.2560  -12.3680    0.0000 C   0  0
   18.5410  -12.7800    0.0000 C   0  0
   17.8270  -12.3680    0.0000 C   0  0
   19.9700  -12.7800    0.0000 O   0  0
   17.1120  -12.7800    0.0000 O   0  0
   18.5410  -13.6050    0.0000 O   0  0
   20.6850  -12.3680    0.0000 P   0  0
   21.0970  -13.0820    0.0000 O   0  0
   20.2720  -11.6530    0.0000 O   0  5
   21.3990  -11.9550    0.0000 O   0  0
   22.1140  -12.3680    0.0000 C   0  0
   22.8280  -11.9550    0.0000 C   0  0
   23.5420  -12.3680    0.0000 N   0  3
   23.9550  -11.6530    0.0000 C   0  0
   24.2570  -12.7800    0.0000 C   0  0
   23.1300  -13.0820    0.0000 C   0  0
    8.5390  -17.7300    0.0000 C   0  0
    7.8240  -17.3180    0.0000 C   0  0
    7.8240  -16.4930    0.0000 C   0  0
    7.1100  -16.0800    0.0000 C   0  0
    7.1100  -15.2550    0.0000 C   0  0
    6.3950  -14.8430    0.0000 C   0  0
    6.3950  -14.0180    0.0000 C   0  0
    5.6810  -13.6050    0.0000 C   0  0
    5.6810  -12.7800    0.0000 C   0  0
    6.3950  -12.3680    0.0000 C   0  0
    7.1100  -12.7800    0.0000 C   0  0
    7.8240  -12.3680    0.0000 C   0  0
    8.5390  -12.7800    0.0000 C   0  0
    9.2530  -12.3680    0.0000 C   0  0
    9.9680  -12.7800    0.0000 C   0  0
   10.6820  -12.3680    0.0000 C   0  0
   11.3960  -12.7800    0.0000 C   0  0
   12.1110  -12.3680    0.0000 C   0  0
   12.8250  -12.7800    0.0000 C   0  0
   13.5400  -12.3680    0.0000 C   0  0
   14.2540  -12.7800    0.0000 C   0  0
   14.9690  -12.3680    0.0000 C   0  0
   15.6830  -12.7800    0.0000 C   0  0
   16.3980  -12.3680    0.0000 C   0  0
   16.3980  -11.5430    0.0000 O   0  0
   17.8270  -14.0180    0.0000 C   0  0
   17.8270  -14.8430    0.0000 C   0  0
   18.5410  -15.2550    0.0000 C   0  0
   18.5410  -16.0800    0.0000 C   0  0
   19.2560  -16.4930    0.0000 C   0  0
   19.2560  -17.3180    0.0000 C   0  0
   19.9700  -17.7300    0.0000 C   0  0
   19.9700  -18.5550    0.0000 C   0  0
   20.6850  -18.9680    0.0000 C   0  0
   20.6850  -19.7930    0.0000 C   0  0
   21.3990  -20.2050    0.0000 C   0  0
   21.3990  -21.0300    0.0000 C   0  0
   22.1140  -21.4430    0.0000 C   0  0
   22.1140  -22.2680    0.0000 C   0  0
   22.8280  -22.6800    0.0000 C   0  0
   22.8280  -23.5050    0.0000 C   0  0
   23.5420  -23.9180    0.0000 C   0  0
   23.5420  -24.7430    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/dm18:0)

> <Source_Id>
HMDB08818

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
15491

> <Molecular_Formula>
C50H98NO7P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.708091

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.8710  -14.4400    0.0000 C   0  0
   18.1570  -14.8520    0.0000 C   0  0
   17.4420  -14.4400    0.0000 C   0  0
   19.5860  -14.8520    0.0000 O   0  0
   16.7280  -14.8520    0.0000 O   0  0
   18.1570  -15.6770    0.0000 O   0  0
   20.3000  -14.4400    0.0000 P   0  0
   20.7120  -15.1540    0.0000 O   0  0
   19.8880  -13.7250    0.0000 O   0  5
   21.0140  -14.0270    0.0000 O   0  0
   21.7290  -14.4400    0.0000 C   0  0
   22.4430  -14.0270    0.0000 C   0  0
   23.1580  -14.4400    0.0000 N   0  3
   23.5700  -13.7250    0.0000 C   0  0
   23.8720  -14.8520    0.0000 C   0  0
   22.7450  -15.1540    0.0000 C   0  0
    8.1540  -19.8020    0.0000 C   0  0
    7.4400  -19.3900    0.0000 C   0  0
    7.4400  -18.5650    0.0000 C   0  0
    6.7250  -18.1520    0.0000 C   0  0
    6.7250  -17.3270    0.0000 C   0  0
    6.0110  -16.9150    0.0000 C   0  0
    6.0110  -16.0900    0.0000 C   0  0
    5.2960  -15.6770    0.0000 C   0  0
    5.2960  -14.8520    0.0000 C   0  0
    6.0110  -14.4400    0.0000 C   0  0
    6.7250  -14.8520    0.0000 C   0  0
    7.4400  -14.4400    0.0000 C   0  0
    8.1540  -14.8520    0.0000 C   0  0
    8.8680  -14.4400    0.0000 C   0  0
    9.5830  -14.8520    0.0000 C   0  0
   10.2970  -14.4400    0.0000 C   0  0
   11.0120  -14.8520    0.0000 C   0  0
   11.7260  -14.4400    0.0000 C   0  0
   12.4410  -14.8520    0.0000 C   0  0
   13.1550  -14.4400    0.0000 C   0  0
   13.8700  -14.8520    0.0000 C   0  0
   14.5840  -14.4400    0.0000 C   0  0
   15.2990  -14.8520    0.0000 C   0  0
   16.0130  -14.4400    0.0000 C   0  0
   16.0130  -13.6150    0.0000 O   0  0
   17.4420  -16.0900    0.0000 C   0  0
   17.4420  -16.9150    0.0000 C   0  0
   18.1570  -17.3270    0.0000 C   0  0
   18.8710  -16.9150    0.0000 C   0  0
   19.5860  -17.3270    0.0000 C   0  0
   20.3000  -16.9150    0.0000 C   0  0
   21.0140  -17.3270    0.0000 C   0  0
   21.7290  -16.9150    0.0000 C   0  0
   22.4430  -17.3270    0.0000 C   0  0
   23.1580  -16.9150    0.0000 C   0  0
   23.8720  -17.3270    0.0000 C   0  0
   23.8720  -18.1520    0.0000 C   0  0
   23.1580  -18.5650    0.0000 C   0  0
   22.4430  -18.1520    0.0000 C   0  0
   21.7290  -18.5650    0.0000 C   0  0
   21.0140  -18.1520    0.0000 C   0  0
   20.3000  -18.5650    0.0000 C   0  0
   19.5860  -18.1520    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/dm18:1(11Z))

> <Source_Id>
HMDB08819

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15492

> <Molecular_Formula>
C50H96NO7P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.692441

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   20.0800  -13.1590    0.0000 C   0  0
   19.3650  -13.5710    0.0000 C   0  0
   18.6510  -13.1590    0.0000 C   0  0
   20.7940  -13.5710    0.0000 O   0  0
   17.9360  -13.5710    0.0000 O   0  0
   19.3650  -14.3960    0.0000 O   0  0
   21.5080  -13.1590    0.0000 P   0  0
   21.9210  -13.8730    0.0000 O   0  0
   21.0960  -12.4440    0.0000 O   0  5
   22.2230  -12.7460    0.0000 O   0  0
   22.9370  -13.1590    0.0000 C   0  0
   23.6520  -12.7460    0.0000 C   0  0
   24.3660  -13.1590    0.0000 N   0  3
   24.7790  -12.4440    0.0000 C   0  0
   25.0810  -13.5710    0.0000 C   0  0
   23.9540  -13.8730    0.0000 C   0  0
    9.3620  -18.5210    0.0000 C   0  0
    8.6480  -18.1090    0.0000 C   0  0
    8.6480  -17.2840    0.0000 C   0  0
    7.9340  -16.8710    0.0000 C   0  0
    7.9340  -16.0460    0.0000 C   0  0
    7.2190  -15.6340    0.0000 C   0  0
    7.2190  -14.8090    0.0000 C   0  0
    6.5050  -14.3960    0.0000 C   0  0
    6.5050  -13.5710    0.0000 C   0  0
    7.2190  -13.1590    0.0000 C   0  0
    7.9340  -13.5710    0.0000 C   0  0
    8.6480  -13.1590    0.0000 C   0  0
    9.3620  -13.5710    0.0000 C   0  0
   10.0770  -13.1590    0.0000 C   0  0
   10.7910  -13.5710    0.0000 C   0  0
   11.5060  -13.1590    0.0000 C   0  0
   12.2200  -13.5710    0.0000 C   0  0
   12.9350  -13.1590    0.0000 C   0  0
   13.6490  -13.5710    0.0000 C   0  0
   14.3640  -13.1590    0.0000 C   0  0
   15.0780  -13.5710    0.0000 C   0  0
   15.7930  -13.1590    0.0000 C   0  0
   16.5070  -13.5710    0.0000 C   0  0
   17.2220  -13.1590    0.0000 C   0  0
   17.2220  -12.3340    0.0000 O   0  0
   18.6510  -14.8090    0.0000 C   0  0
   18.6510  -15.6340    0.0000 C   0  0
   19.3650  -16.0460    0.0000 C   0  0
   20.0800  -15.6340    0.0000 C   0  0
   20.7940  -16.0460    0.0000 C   0  0
   21.5080  -15.6340    0.0000 C   0  0
   22.2230  -16.0460    0.0000 C   0  0
   22.9370  -15.6340    0.0000 C   0  0
   23.6520  -16.0460    0.0000 C   0  0
   23.6520  -16.8710    0.0000 C   0  0
   22.9370  -17.2840    0.0000 C   0  0
   22.2230  -16.8710    0.0000 C   0  0
   21.5080  -17.2840    0.0000 C   0  0
   20.7940  -16.8710    0.0000 C   0  0
   20.0800  -17.2840    0.0000 C   0  0
   19.3650  -16.8710    0.0000 C   0  0
   18.6510  -17.2840    0.0000 C   0  0
   17.9360  -16.8710    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 40  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
PC(24:1(15Z)/dm18:1(9Z))

> <Source_Id>
HMDB08820

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PC(24:1(15Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15493

> <Molecular_Formula>
C50H96NO7P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.692441

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   13.3650   -6.7710    0.0000 C   0  0
   13.3650   -7.5960    0.0000 C   0  0  1  0  0  0
   12.6500   -8.0090    0.0000 C   0  0
   14.0790   -6.3590    0.0000 O   0  0
   11.9360   -7.5960    0.0000 O   0  0
   14.0790   -8.0090    0.0000 O   0  0
   14.0790   -5.5340    0.0000 P   0  0
   13.2540   -5.5340    0.0000 O   0  0
   14.9040   -5.5340    0.0000 O   0  0
   14.0790   -4.7090    0.0000 O   0  0
   14.7940   -4.2960    0.0000 C   0  0
   14.7940   -3.4710    0.0000 C   0  0
   15.5080   -3.0590    0.0000 N   0  0
   24.0820   -8.0090    0.0000 C   0  0
   23.3670   -7.5960    0.0000 C   0  0
   22.6530   -8.0090    0.0000 C   0  0
   21.9380   -7.5960    0.0000 C   0  0
   21.2240   -8.0090    0.0000 C   0  0
   20.5090   -7.5960    0.0000 C   0  0
   19.7950   -8.0090    0.0000 C   0  0
   19.0800   -7.5960    0.0000 C   0  0
   18.3660   -8.0090    0.0000 C   0  0
   17.6510   -7.5960    0.0000 C   0  0
   16.9370   -8.0090    0.0000 C   0  0
   16.2220   -7.5960    0.0000 C   0  0
   15.5080   -8.0090    0.0000 C   0  0
   14.7940   -7.5960    0.0000 C   0  0
   14.7940   -6.7710    0.0000 O   0  0
    1.9330   -7.5960    0.0000 C   0  0
    2.6480   -8.0090    0.0000 C   0  0
    3.3620   -7.5960    0.0000 C   0  0
    4.0770   -8.0090    0.0000 C   0  0
    4.7910   -7.5960    0.0000 C   0  0
    5.5050   -8.0090    0.0000 C   0  0
    6.2200   -7.5960    0.0000 C   0  0
    6.9340   -8.0090    0.0000 C   0  0
    7.6490   -7.5960    0.0000 C   0  0
    8.3630   -8.0090    0.0000 C   0  0
    9.0780   -7.5960    0.0000 C   0  0
    9.7920   -8.0090    0.0000 C   0  0
   10.5070   -7.5960    0.0000 C   0  0
   11.2210   -8.0090    0.0000 C   0  0
   11.2210   -8.8340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 42  1  0
  6 27  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
PE(14:0/14:0)
LMGP02010352

> <Source_Id>
HMDB08821
LMGP02010352

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(14:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15494

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   34.0850   -2.8080    0.0000 C   0  0
   34.0850   -1.9830    0.0000 C   0  0  1  0  0  0
   33.3710   -1.5710    0.0000 C   0  0
   33.3710   -3.2210    0.0000 O   0  0
   32.6560   -1.9830    0.0000 O   0  0
   34.8000   -1.5710    0.0000 O   0  0
   33.3710   -4.0460    0.0000 P   0  0
   34.1960   -4.0460    0.0000 O   0  0
   32.5460   -4.0460    0.0000 O   0  0
   33.3710   -4.8710    0.0000 O   0  0
   32.6560   -5.2830    0.0000 C   0  0
   32.6560   -6.1080    0.0000 C   0  0
   31.9420   -6.5210    0.0000 N   0  0
   22.6540   -1.9830    0.0000 C   0  0
   23.3680   -1.5710    0.0000 C   0  0
   24.0830   -1.9830    0.0000 C   0  0
   24.7970   -1.5710    0.0000 C   0  0
   25.5120   -1.9830    0.0000 C   0  0
   26.2260   -1.5710    0.0000 C   0  0
   26.9410   -1.9830    0.0000 C   0  0
   27.6550   -1.5710    0.0000 C   0  0
   28.3700   -1.9830    0.0000 C   0  0
   29.0840   -1.5710    0.0000 C   0  0
   29.7980   -1.9830    0.0000 C   0  0
   30.5130   -1.5710    0.0000 C   0  0
   31.2280   -1.9830    0.0000 C   0  0
   31.9420   -1.5710    0.0000 C   0  0
   31.9420   -0.7460    0.0000 O   0  0
   40.5160    0.9040    0.0000 C   0  0
   41.2300    0.4920    0.0000 C   0  0
   41.2300   -0.3330    0.0000 C   0  0
   41.9440   -0.7460    0.0000 C   0  0
   41.9440   -1.5710    0.0000 C   0  0
   41.2300   -1.9830    0.0000 C   0  0
   40.5160   -1.5710    0.0000 C   0  0
   39.8010   -1.9830    0.0000 C   0  0
   39.0870   -1.5710    0.0000 C   0  0
   38.3720   -1.9830    0.0000 C   0  0
   37.6580   -1.5710    0.0000 C   0  0
   36.9430   -1.9830    0.0000 C   0  0
   36.2290   -1.5710    0.0000 C   0  0
   35.5140   -1.9830    0.0000 C   0  0
   35.5140   -2.8080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
PE(14:0/14:1(9Z))

> <Source_Id>
HMDB08822

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15495

> <Molecular_Formula>
C33H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.436956

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   34.4240   -2.7140    0.0000 C   0  0
   34.4240   -1.8890    0.0000 C   0  0  1  0  0  0
   33.7100   -1.4760    0.0000 C   0  0
   33.7100   -3.1260    0.0000 O   0  0
   32.9950   -1.8890    0.0000 O   0  0
   35.1380   -1.4760    0.0000 O   0  0
   33.7100   -3.9520    0.0000 P   0  0
   34.5340   -3.9520    0.0000 O   0  0
   32.8840   -3.9520    0.0000 O   0  0
   33.7100   -4.7760    0.0000 O   0  0
   32.9950   -5.1890    0.0000 C   0  0
   32.9950   -6.0140    0.0000 C   0  0
   32.2810   -6.4260    0.0000 N   0  0
   22.9920   -1.8890    0.0000 C   0  0
   23.7070   -1.4760    0.0000 C   0  0
   24.4210   -1.8890    0.0000 C   0  0
   25.1360   -1.4760    0.0000 C   0  0
   25.8500   -1.8890    0.0000 C   0  0
   26.5650   -1.4760    0.0000 C   0  0
   27.2790   -1.8890    0.0000 C   0  0
   27.9940   -1.4760    0.0000 C   0  0
   28.7080   -1.8890    0.0000 C   0  0
   29.4230   -1.4760    0.0000 C   0  0
   30.1370   -1.8890    0.0000 C   0  0
   30.8520   -1.4760    0.0000 C   0  0
   31.5660   -1.8890    0.0000 C   0  0
   32.2810   -1.4760    0.0000 C   0  0
   32.2810   -0.6520    0.0000 O   0  0
   45.8560   -1.8890    0.0000 C   0  0
   45.1410   -1.4760    0.0000 C   0  0
   44.4270   -1.8890    0.0000 C   0  0
   43.7120   -1.4760    0.0000 C   0  0
   42.9980   -1.8890    0.0000 C   0  0
   42.2830   -1.4760    0.0000 C   0  0
   41.5690   -1.8890    0.0000 C   0  0
   40.8540   -1.4760    0.0000 C   0  0
   40.1400   -1.8890    0.0000 C   0  0
   39.4250   -1.4760    0.0000 C   0  0
   38.7110   -1.8890    0.0000 C   0  0
   37.9960   -1.4760    0.0000 C   0  0
   37.2820   -1.8890    0.0000 C   0  0
   36.5670   -1.4760    0.0000 C   0  0
   35.8530   -1.8890    0.0000 C   0  0
   35.8530   -2.7140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 43  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
PE(14:0/15:0)

> <Source_Id>
HMDB08823

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15496

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   33.2520  -10.2070    0.0000 C   0  0
   33.2520  -11.0320    0.0000 C   0  0  1  0  0  0
   32.5370  -11.4450    0.0000 C   0  0
   33.9660   -9.7950    0.0000 O   0  0
   31.8230  -11.0320    0.0000 O   0  0
   33.9660  -11.4450    0.0000 O   0  0
   33.9660   -8.9700    0.0000 P   0  0
   33.1410   -8.9700    0.0000 O   0  0
   34.7910   -8.9700    0.0000 O   0  0
   33.9660   -8.1450    0.0000 O   0  0
   34.6810   -7.7320    0.0000 C   0  0
   34.6810   -6.9070    0.0000 C   0  0
   35.3950   -6.4950    0.0000 N   0  0
   21.8200  -11.0320    0.0000 C   0  0
   22.5350  -11.4450    0.0000 C   0  0
   23.2490  -11.0320    0.0000 C   0  0
   23.9640  -11.4450    0.0000 C   0  0
   24.6780  -11.0320    0.0000 C   0  0
   25.3930  -11.4450    0.0000 C   0  0
   26.1070  -11.0320    0.0000 C   0  0
   26.8220  -11.4450    0.0000 C   0  0
   27.5360  -11.0320    0.0000 C   0  0
   28.2510  -11.4450    0.0000 C   0  0
   28.9650  -11.0320    0.0000 C   0  0
   29.6800  -11.4450    0.0000 C   0  0
   30.3940  -11.0320    0.0000 C   0  0
   31.1080  -11.4450    0.0000 C   0  0
   31.1080  -12.2700    0.0000 O   0  0
   45.3980  -11.4450    0.0000 C   0  0
   44.6830  -11.0320    0.0000 C   0  0
   43.9690  -11.4450    0.0000 C   0  0
   43.2540  -11.0320    0.0000 C   0  0
   42.5400  -11.4450    0.0000 C   0  0
   41.8260  -11.0320    0.0000 C   0  0
   41.1110  -11.4450    0.0000 C   0  0
   40.3970  -11.0320    0.0000 C   0  0
   39.6820  -11.4450    0.0000 C   0  0
   38.9680  -11.0320    0.0000 C   0  0
   38.2530  -11.4450    0.0000 C   0  0
   37.5390  -11.0320    0.0000 C   0  0
   36.8240  -11.4450    0.0000 C   0  0
   36.1100  -11.0320    0.0000 C   0  0
   35.3950  -11.4450    0.0000 C   0  0
   34.6810  -11.0320    0.0000 C   0  0
   34.6810  -10.2070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(14:0/16:0)
LMGP02010302

> <Source_Id>
HMDB08824
LMGP02010302

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(14:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15497

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   33.9040   -2.5400    0.0000 C   0  0
   33.9040   -1.7150    0.0000 C   0  0  1  0  0  0
   33.1890   -1.3030    0.0000 C   0  0
   33.1890   -2.9530    0.0000 O   0  0
   32.4750   -1.7150    0.0000 O   0  0
   34.6180   -1.3030    0.0000 O   0  0
   33.1890   -3.7780    0.0000 P   0  0
   34.0140   -3.7780    0.0000 O   0  0
   32.3640   -3.7780    0.0000 O   0  0
   33.1890   -4.6030    0.0000 O   0  0
   32.4750   -5.0150    0.0000 C   0  0
   32.4750   -5.8400    0.0000 C   0  0
   31.7600   -6.2530    0.0000 N   0  0
   22.4720   -1.7150    0.0000 C   0  0
   23.1860   -1.3030    0.0000 C   0  0
   23.9010   -1.7150    0.0000 C   0  0
   24.6160   -1.3030    0.0000 C   0  0
   25.3300   -1.7150    0.0000 C   0  0
   26.0440   -1.3030    0.0000 C   0  0
   26.7590   -1.7150    0.0000 C   0  0
   27.4730   -1.3030    0.0000 C   0  0
   28.1880   -1.7150    0.0000 C   0  0
   28.9020   -1.3030    0.0000 C   0  0
   29.6170   -1.7150    0.0000 C   0  0
   30.3310   -1.3030    0.0000 C   0  0
   31.0460   -1.7150    0.0000 C   0  0
   31.7600   -1.3030    0.0000 C   0  0
   31.7600   -0.4780    0.0000 O   0  0
   39.6190    2.4100    0.0000 C   0  0
   40.3340    1.9970    0.0000 C   0  0
   40.3340    1.1720    0.0000 C   0  0
   41.0480    0.7600    0.0000 C   0  0
   41.0480   -0.0650    0.0000 C   0  0
   41.7630   -0.4780    0.0000 C   0  0
   41.7630   -1.3030    0.0000 C   0  0
   41.0480   -1.7150    0.0000 C   0  0
   40.3340   -1.3030    0.0000 C   0  0
   39.6190   -1.7150    0.0000 C   0  0
   38.9050   -1.3030    0.0000 C   0  0
   38.1900   -1.7150    0.0000 C   0  0
   37.4760   -1.3030    0.0000 C   0  0
   36.7620   -1.7150    0.0000 C   0  0
   36.0470   -1.3030    0.0000 C   0  0
   35.3330   -1.7150    0.0000 C   0  0
   35.3330   -2.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(14:0/16:1(9Z))

> <Source_Id>
HMDB08825

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15498

> <Molecular_Formula>
C35H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.3240  -10.5240    0.0000 C   0  0
   33.3240  -11.3490    0.0000 C   0  0  1  0  0  0
   32.6090  -11.7610    0.0000 C   0  0
   34.0380  -10.1110    0.0000 O   0  0
   31.8950  -11.3490    0.0000 O   0  0
   34.0380  -11.7610    0.0000 O   0  0
   34.0380   -9.2860    0.0000 P   0  0
   33.2130   -9.2860    0.0000 O   0  0
   34.8630   -9.2860    0.0000 O   0  0
   34.0380   -8.4610    0.0000 O   0  0
   34.7530   -8.0490    0.0000 C   0  0
   34.7530   -7.2240    0.0000 C   0  0
   35.4670   -6.8110    0.0000 N   0  0
   21.8920  -11.3490    0.0000 C   0  0
   22.6070  -11.7610    0.0000 C   0  0
   23.3210  -11.3490    0.0000 C   0  0
   24.0360  -11.7610    0.0000 C   0  0
   24.7500  -11.3490    0.0000 C   0  0
   25.4650  -11.7610    0.0000 C   0  0
   26.1790  -11.3490    0.0000 C   0  0
   26.8940  -11.7610    0.0000 C   0  0
   27.6080  -11.3490    0.0000 C   0  0
   28.3230  -11.7610    0.0000 C   0  0
   29.0370  -11.3490    0.0000 C   0  0
   29.7520  -11.7610    0.0000 C   0  0
   30.4660  -11.3490    0.0000 C   0  0
   31.1800  -11.7610    0.0000 C   0  0
   31.1800  -12.5860    0.0000 O   0  0
   46.8990  -11.7610    0.0000 C   0  0
   46.1840  -11.3490    0.0000 C   0  0
   45.4700  -11.7610    0.0000 C   0  0
   44.7560  -11.3490    0.0000 C   0  0
   44.0410  -11.7610    0.0000 C   0  0
   43.3260  -11.3490    0.0000 C   0  0
   42.6120  -11.7610    0.0000 C   0  0
   41.8980  -11.3490    0.0000 C   0  0
   41.1830  -11.7610    0.0000 C   0  0
   40.4690  -11.3490    0.0000 C   0  0
   39.7540  -11.7610    0.0000 C   0  0
   39.0400  -11.3490    0.0000 C   0  0
   38.3250  -11.7610    0.0000 C   0  0
   37.6110  -11.3490    0.0000 C   0  0
   36.8960  -11.7610    0.0000 C   0  0
   36.1820  -11.3490    0.0000 C   0  0
   35.4670  -11.7610    0.0000 C   0  0
   34.7530  -11.3490    0.0000 C   0  0
   34.7530  -10.5240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:0)

> <Source_Id>
HMDB08826

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15499

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   34.0130   -2.2800    0.0000 C   0  0
   34.0130   -1.4550    0.0000 C   0  0  1  0  0  0
   33.2980   -1.0420    0.0000 C   0  0
   33.2980   -2.6920    0.0000 O   0  0
   32.5840   -1.4550    0.0000 O   0  0
   34.7270   -1.0420    0.0000 O   0  0
   33.2980   -3.5170    0.0000 P   0  0
   34.1230   -3.5170    0.0000 O   0  0
   32.4730   -3.5170    0.0000 O   0  0
   33.2980   -4.3420    0.0000 O   0  0
   32.5840   -4.7550    0.0000 C   0  0
   32.5840   -5.5800    0.0000 C   0  0
   31.8690   -5.9920    0.0000 N   0  0
   22.5810   -1.4550    0.0000 C   0  0
   23.2960   -1.0420    0.0000 C   0  0
   24.0100   -1.4550    0.0000 C   0  0
   24.7240   -1.0420    0.0000 C   0  0
   25.4390   -1.4550    0.0000 C   0  0
   26.1530   -1.0420    0.0000 C   0  0
   26.8680   -1.4550    0.0000 C   0  0
   27.5820   -1.0420    0.0000 C   0  0
   28.2970   -1.4550    0.0000 C   0  0
   29.0110   -1.0420    0.0000 C   0  0
   29.7260   -1.4550    0.0000 C   0  0
   30.4400   -1.0420    0.0000 C   0  0
   31.1550   -1.4550    0.0000 C   0  0
   31.8690   -1.0420    0.0000 C   0  0
   31.8690   -0.2170    0.0000 O   0  0
   41.1570    2.6700    0.0000 C   0  0
   41.8720    2.2580    0.0000 C   0  0
   41.8720    1.4330    0.0000 C   0  0
   42.5860    1.0200    0.0000 C   0  0
   42.5860    0.1950    0.0000 C   0  0
   43.3010   -0.2170    0.0000 C   0  0
   43.3010   -1.0420    0.0000 C   0  0
   42.5860   -1.4550    0.0000 C   0  0
   41.8720   -1.0420    0.0000 C   0  0
   41.1570   -1.4550    0.0000 C   0  0
   40.4430   -1.0420    0.0000 C   0  0
   39.7280   -1.4550    0.0000 C   0  0
   39.0140   -1.0420    0.0000 C   0  0
   38.2990   -1.4550    0.0000 C   0  0
   37.5850   -1.0420    0.0000 C   0  0
   36.8700   -1.4550    0.0000 C   0  0
   36.1560   -1.0420    0.0000 C   0  0
   35.4420   -1.4550    0.0000 C   0  0
   35.4420   -2.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:1(11Z))

> <Source_Id>
HMDB08827

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15500

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.6260   -2.2650    0.0000 C   0  0
   33.6260   -1.4400    0.0000 C   0  0  1  0  0  0
   32.9110   -1.0270    0.0000 C   0  0
   32.9110   -2.6770    0.0000 O   0  0
   32.1970   -1.4400    0.0000 O   0  0
   34.3400   -1.0270    0.0000 O   0  0
   32.9110   -3.5020    0.0000 P   0  0
   33.7360   -3.5020    0.0000 O   0  0
   32.0860   -3.5020    0.0000 O   0  0
   32.9110   -4.3270    0.0000 O   0  0
   32.1970   -4.7400    0.0000 C   0  0
   32.1970   -5.5650    0.0000 C   0  0
   31.4820   -5.9770    0.0000 N   0  0
   22.1940   -1.4400    0.0000 C   0  0
   22.9090   -1.0270    0.0000 C   0  0
   23.6230   -1.4400    0.0000 C   0  0
   24.3380   -1.0270    0.0000 C   0  0
   25.0520   -1.4400    0.0000 C   0  0
   25.7670   -1.0270    0.0000 C   0  0
   26.4810   -1.4400    0.0000 C   0  0
   27.1960   -1.0270    0.0000 C   0  0
   27.9100   -1.4400    0.0000 C   0  0
   28.6250   -1.0270    0.0000 C   0  0
   29.3390   -1.4400    0.0000 C   0  0
   30.0540   -1.0270    0.0000 C   0  0
   30.7680   -1.4400    0.0000 C   0  0
   31.4820   -1.0270    0.0000 C   0  0
   31.4820   -0.2020    0.0000 O   0  0
   38.6270    3.9230    0.0000 C   0  0
   39.3420    3.5100    0.0000 C   0  0
   39.3420    2.6850    0.0000 C   0  0
   40.0560    2.2730    0.0000 C   0  0
   40.0560    1.4480    0.0000 C   0  0
   40.7710    1.0350    0.0000 C   0  0
   40.7710    0.2100    0.0000 C   0  0
   41.4850   -0.2020    0.0000 C   0  0
   41.4850   -1.0270    0.0000 C   0  0
   40.7710   -1.4400    0.0000 C   0  0
   40.0560   -1.0270    0.0000 C   0  0
   39.3420   -1.4400    0.0000 C   0  0
   38.6270   -1.0270    0.0000 C   0  0
   37.9130   -1.4400    0.0000 C   0  0
   37.1980   -1.0270    0.0000 C   0  0
   36.4840   -1.4400    0.0000 C   0  0
   35.7690   -1.0270    0.0000 C   0  0
   35.0550   -1.4400    0.0000 C   0  0
   35.0550   -2.2650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:1(9Z))

> <Source_Id>
HMDB08828

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15501

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   34.5140   -2.3980    0.0000 C   0  0
   34.5140   -1.5730    0.0000 C   0  0  1  0  0  0
   33.7990   -1.1610    0.0000 C   0  0
   33.7990   -2.8110    0.0000 O   0  0
   33.0850   -1.5730    0.0000 O   0  0
   35.2280   -1.1610    0.0000 O   0  0
   33.7990   -3.6360    0.0000 P   0  0
   34.6240   -3.6360    0.0000 O   0  0
   32.9740   -3.6360    0.0000 O   0  0
   33.7990   -4.4610    0.0000 O   0  0
   33.0850   -4.8730    0.0000 C   0  0
   33.0850   -5.6980    0.0000 C   0  0
   32.3700   -6.1110    0.0000 N   0  0
   23.0820   -1.5730    0.0000 C   0  0
   23.7960   -1.1610    0.0000 C   0  0
   24.5110   -1.5730    0.0000 C   0  0
   25.2250   -1.1610    0.0000 C   0  0
   25.9400   -1.5730    0.0000 C   0  0
   26.6540   -1.1610    0.0000 C   0  0
   27.3690   -1.5730    0.0000 C   0  0
   28.0830   -1.1610    0.0000 C   0  0
   28.7980   -1.5730    0.0000 C   0  0
   29.5120   -1.1610    0.0000 C   0  0
   30.2270   -1.5730    0.0000 C   0  0
   30.9410   -1.1610    0.0000 C   0  0
   31.6560   -1.5730    0.0000 C   0  0
   32.3700   -1.1610    0.0000 C   0  0
   32.3700   -0.3360    0.0000 O   0  0
   39.5150    1.3140    0.0000 C   0  0
   40.2290    0.9020    0.0000 C   0  0
   40.9440    1.3140    0.0000 C   0  0
   41.6580    0.9020    0.0000 C   0  0
   42.3730    1.3140    0.0000 C   0  0
   43.0870    0.9020    0.0000 C   0  0
   43.0870    0.0770    0.0000 C   0  0
   42.3730   -0.3360    0.0000 C   0  0
   42.3730   -1.1610    0.0000 C   0  0
   41.6580   -1.5730    0.0000 C   0  0
   40.9440   -1.1610    0.0000 C   0  0
   40.2290   -1.5730    0.0000 C   0  0
   39.5150   -1.1610    0.0000 C   0  0
   38.8000   -1.5730    0.0000 C   0  0
   38.0860   -1.1610    0.0000 C   0  0
   37.3710   -1.5730    0.0000 C   0  0
   36.6570   -1.1610    0.0000 C   0  0
   35.9420   -1.5730    0.0000 C   0  0
   35.9420   -2.3980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:2(9Z,12Z))

> <Source_Id>
HMDB08829

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15502

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.2830   -9.5170    0.0000 C   0  0
   33.2830  -10.3420    0.0000 C   0  0  1  0  0  0
   32.5690  -10.7550    0.0000 C   0  0
   33.9980   -9.1050    0.0000 O   0  0
   31.8540  -10.3420    0.0000 O   0  0
   33.9980  -10.7550    0.0000 O   0  0
   33.9980   -8.2800    0.0000 P   0  0
   33.1730   -8.2800    0.0000 O   0  0
   34.8230   -8.2800    0.0000 O   0  0
   33.9980   -7.4550    0.0000 O   0  0
   34.7120   -7.0420    0.0000 C   0  0
   34.7120   -6.2170    0.0000 C   0  0
   35.4270   -5.8050    0.0000 N   0  0
   21.8520  -10.3420    0.0000 C   0  0
   22.5660  -10.7550    0.0000 C   0  0
   23.2810  -10.3420    0.0000 C   0  0
   23.9950  -10.7550    0.0000 C   0  0
   24.7100  -10.3420    0.0000 C   0  0
   25.4240  -10.7550    0.0000 C   0  0
   26.1390  -10.3420    0.0000 C   0  0
   26.8530  -10.7550    0.0000 C   0  0
   27.5680  -10.3420    0.0000 C   0  0
   28.2820  -10.7550    0.0000 C   0  0
   28.9970  -10.3420    0.0000 C   0  0
   29.7110  -10.7550    0.0000 C   0  0
   30.4260  -10.3420    0.0000 C   0  0
   31.1400  -10.7550    0.0000 C   0  0
   31.1400  -11.5800    0.0000 O   0  0
   36.1410   -9.5170    0.0000 C   0  0
   36.8560   -9.1050    0.0000 C   0  0
   36.8560   -8.2800    0.0000 C   0  0
   37.5700   -7.8670    0.0000 C   0  0
   37.5700   -7.0420    0.0000 C   0  0
   38.2850   -6.6300    0.0000 C   0  0
   38.9990   -7.0420    0.0000 C   0  0
   38.9990   -7.8670    0.0000 C   0  0
   39.7140   -8.2800    0.0000 C   0  0
   39.7140   -9.1050    0.0000 C   0  0
   38.9990   -9.5170    0.0000 C   0  0
   38.9990  -10.3420    0.0000 C   0  0
   38.2850  -10.7550    0.0000 C   0  0
   37.5700  -10.3420    0.0000 C   0  0
   36.8560  -10.7550    0.0000 C   0  0
   36.1410  -10.3420    0.0000 C   0  0
   35.4270  -10.7550    0.0000 C   0  0
   34.7120  -10.3420    0.0000 C   0  0
   34.7120   -9.5170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08830

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15503

> <Molecular_Formula>
C37H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   34.5140   -2.2880    0.0000 C   0  0
   34.5140   -1.4630    0.0000 C   0  0  1  0  0  0
   33.7990   -1.0500    0.0000 C   0  0
   33.7990   -2.7000    0.0000 O   0  0
   33.0850   -1.4630    0.0000 O   0  0
   35.2280   -1.0500    0.0000 O   0  0
   33.7990   -3.5250    0.0000 P   0  0
   34.6240   -3.5250    0.0000 O   0  0
   32.9740   -3.5250    0.0000 O   0  0
   33.7990   -4.3500    0.0000 O   0  0
   33.0850   -4.7630    0.0000 C   0  0
   33.0850   -5.5880    0.0000 C   0  0
   32.3700   -6.0000    0.0000 N   0  0
   23.0820   -1.4630    0.0000 C   0  0
   23.7960   -1.0500    0.0000 C   0  0
   24.5110   -1.4630    0.0000 C   0  0
   25.2250   -1.0500    0.0000 C   0  0
   25.9400   -1.4630    0.0000 C   0  0
   26.6540   -1.0500    0.0000 C   0  0
   27.3690   -1.4630    0.0000 C   0  0
   28.0830   -1.0500    0.0000 C   0  0
   28.7980   -1.4630    0.0000 C   0  0
   29.5120   -1.0500    0.0000 C   0  0
   30.2270   -1.4630    0.0000 C   0  0
   30.9410   -1.0500    0.0000 C   0  0
   31.6560   -1.4630    0.0000 C   0  0
   32.3700   -1.0500    0.0000 C   0  0
   32.3700   -0.2250    0.0000 O   0  0
   40.2290    2.6620    0.0000 C   0  0
   40.9440    2.2500    0.0000 C   0  0
   41.6580    2.6620    0.0000 C   0  0
   42.3730    2.2500    0.0000 C   0  0
   42.3730    1.4250    0.0000 C   0  0
   43.0870    1.0120    0.0000 C   0  0
   43.0870    0.1870    0.0000 C   0  0
   42.3730   -0.2250    0.0000 C   0  0
   42.3730   -1.0500    0.0000 C   0  0
   41.6580   -1.4630    0.0000 C   0  0
   40.9440   -1.0500    0.0000 C   0  0
   40.2290   -1.4630    0.0000 C   0  0
   39.5150   -1.0500    0.0000 C   0  0
   38.8000   -1.4630    0.0000 C   0  0
   38.0860   -1.0500    0.0000 C   0  0
   37.3710   -1.4630    0.0000 C   0  0
   36.6570   -1.0500    0.0000 C   0  0
   35.9420   -1.4630    0.0000 C   0  0
   35.9420   -2.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08831

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15504

> <Molecular_Formula>
C37H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.2830   -9.3900    0.0000 C   0  0
   33.2830  -10.2150    0.0000 C   0  0  1  0  0  0
   32.5690  -10.6270    0.0000 C   0  0
   33.9980   -8.9770    0.0000 O   0  0
   31.8540  -10.2150    0.0000 O   0  0
   33.9980  -10.6270    0.0000 O   0  0
   33.9980   -8.1520    0.0000 P   0  0
   33.1730   -8.1520    0.0000 O   0  0
   34.8230   -8.1520    0.0000 O   0  0
   33.9980   -7.3270    0.0000 O   0  0
   34.7120   -6.9150    0.0000 C   0  0
   34.7120   -6.0900    0.0000 C   0  0
   35.4270   -5.6770    0.0000 N   0  0
   21.8520  -10.2150    0.0000 C   0  0
   22.5660  -10.6270    0.0000 C   0  0
   23.2810  -10.2150    0.0000 C   0  0
   23.9950  -10.6270    0.0000 C   0  0
   24.7100  -10.2150    0.0000 C   0  0
   25.4240  -10.6270    0.0000 C   0  0
   26.1390  -10.2150    0.0000 C   0  0
   26.8530  -10.6270    0.0000 C   0  0
   27.5680  -10.2150    0.0000 C   0  0
   28.2820  -10.6270    0.0000 C   0  0
   28.9970  -10.2150    0.0000 C   0  0
   29.7110  -10.6270    0.0000 C   0  0
   30.4260  -10.2150    0.0000 C   0  0
   31.1400  -10.6270    0.0000 C   0  0
   31.1400  -11.4520    0.0000 O   0  0
   35.4270   -8.1520    0.0000 C   0  0
   36.1410   -7.7400    0.0000 C   0  0
   36.1410   -6.9150    0.0000 C   0  0
   36.8560   -6.5020    0.0000 C   0  0
   37.5700   -6.9150    0.0000 C   0  0
   38.2850   -6.5020    0.0000 C   0  0
   38.9990   -6.9150    0.0000 C   0  0
   38.9990   -7.7400    0.0000 C   0  0
   39.7140   -8.1520    0.0000 C   0  0
   39.7140   -8.9770    0.0000 C   0  0
   38.9990   -9.3900    0.0000 C   0  0
   38.9990  -10.2150    0.0000 C   0  0
   38.2850  -10.6270    0.0000 C   0  0
   37.5700  -10.2150    0.0000 C   0  0
   36.8560  -10.6270    0.0000 C   0  0
   36.1410  -10.2150    0.0000 C   0  0
   35.4270  -10.6270    0.0000 C   0  0
   34.7120  -10.2150    0.0000 C   0  0
   34.7120   -9.3900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15505

> <Molecular_Formula>
C37H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.452606

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.3820  -10.8440    0.0000 C   0  0
   33.3820  -11.6690    0.0000 C   0  0  1  0  0  0
   32.6680  -12.0810    0.0000 C   0  0
   34.0970  -10.4310    0.0000 O   0  0
   31.9540  -11.6690    0.0000 O   0  0
   34.0970  -12.0810    0.0000 O   0  0
   34.0970   -9.6060    0.0000 P   0  0
   33.2720   -9.6060    0.0000 O   0  0
   34.9220   -9.6060    0.0000 O   0  0
   34.0970   -8.7810    0.0000 O   0  0
   34.8120   -8.3690    0.0000 C   0  0
   34.8120   -7.5440    0.0000 C   0  0
   35.5260   -7.1310    0.0000 N   0  0
   21.9510  -11.6690    0.0000 C   0  0
   22.6660  -12.0810    0.0000 C   0  0
   23.3800  -11.6690    0.0000 C   0  0
   24.0940  -12.0810    0.0000 C   0  0
   24.8090  -11.6690    0.0000 C   0  0
   25.5230  -12.0810    0.0000 C   0  0
   26.2380  -11.6690    0.0000 C   0  0
   26.9520  -12.0810    0.0000 C   0  0
   27.6670  -11.6690    0.0000 C   0  0
   28.3810  -12.0810    0.0000 C   0  0
   29.0960  -11.6690    0.0000 C   0  0
   29.8100  -12.0810    0.0000 C   0  0
   30.5250  -11.6690    0.0000 C   0  0
   31.2390  -12.0810    0.0000 C   0  0
   31.2390  -12.9060    0.0000 O   0  0
   48.3860  -12.0810    0.0000 C   0  0
   47.6720  -11.6690    0.0000 C   0  0
   46.9580  -12.0810    0.0000 C   0  0
   46.2430  -11.6690    0.0000 C   0  0
   45.5280  -12.0810    0.0000 C   0  0
   44.8140  -11.6690    0.0000 C   0  0
   44.1000  -12.0810    0.0000 C   0  0
   43.3850  -11.6690    0.0000 C   0  0
   42.6710  -12.0810    0.0000 C   0  0
   41.9560  -11.6690    0.0000 C   0  0
   41.2420  -12.0810    0.0000 C   0  0
   40.5270  -11.6690    0.0000 C   0  0
   39.8130  -12.0810    0.0000 C   0  0
   39.0980  -11.6690    0.0000 C   0  0
   38.3840  -12.0810    0.0000 C   0  0
   37.6690  -11.6690    0.0000 C   0  0
   36.9550  -12.0810    0.0000 C   0  0
   36.2400  -11.6690    0.0000 C   0  0
   35.5260  -12.0810    0.0000 C   0  0
   34.8120  -11.6690    0.0000 C   0  0
   34.8120  -10.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:0)

> <Source_Id>
HMDB08833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15506

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.7340   -1.9970    0.0000 C   0  0
   33.7340   -1.1720    0.0000 C   0  0  1  0  0  0
   33.0200   -0.7600    0.0000 C   0  0
   33.0200   -2.4100    0.0000 O   0  0
   32.3050   -1.1720    0.0000 O   0  0
   34.4480   -0.7600    0.0000 O   0  0
   33.0200   -3.2350    0.0000 P   0  0
   33.8440   -3.2350    0.0000 O   0  0
   32.1940   -3.2350    0.0000 O   0  0
   33.0200   -4.0600    0.0000 O   0  0
   32.3050   -4.4720    0.0000 C   0  0
   32.3050   -5.2970    0.0000 C   0  0
   31.5910   -5.7100    0.0000 N   0  0
   22.3020   -1.1720    0.0000 C   0  0
   23.0170   -0.7600    0.0000 C   0  0
   23.7310   -1.1720    0.0000 C   0  0
   24.4460   -0.7600    0.0000 C   0  0
   25.1600   -1.1720    0.0000 C   0  0
   25.8750   -0.7600    0.0000 C   0  0
   26.5890   -1.1720    0.0000 C   0  0
   27.3040   -0.7600    0.0000 C   0  0
   28.0180   -1.1720    0.0000 C   0  0
   28.7330   -0.7600    0.0000 C   0  0
   29.4470   -1.1720    0.0000 C   0  0
   30.1620   -0.7600    0.0000 C   0  0
   30.8760   -1.1720    0.0000 C   0  0
   31.5910   -0.7600    0.0000 C   0  0
   31.5910    0.0650    0.0000 O   0  0
   40.1640    4.1900    0.0000 C   0  0
   40.8790    3.7780    0.0000 C   0  0
   40.8790    2.9530    0.0000 C   0  0
   41.5930    2.5400    0.0000 C   0  0
   41.5930    1.7150    0.0000 C   0  0
   42.3080    1.3030    0.0000 C   0  0
   42.3080    0.4780    0.0000 C   0  0
   43.0220    0.0650    0.0000 C   0  0
   43.0220   -0.7600    0.0000 C   0  0
   42.3080   -1.1720    0.0000 C   0  0
   41.5930   -0.7600    0.0000 C   0  0
   40.8790   -1.1720    0.0000 C   0  0
   40.1640   -0.7600    0.0000 C   0  0
   39.4500   -1.1720    0.0000 C   0  0
   38.7350   -0.7600    0.0000 C   0  0
   38.0210   -1.1720    0.0000 C   0  0
   37.3060   -0.7600    0.0000 C   0  0
   36.5920   -1.1720    0.0000 C   0  0
   35.8770   -0.7600    0.0000 C   0  0
   35.1630   -1.1720    0.0000 C   0  0
   35.1630   -1.9970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:1(11Z))

> <Source_Id>
HMDB08834

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15507

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   34.6140   -2.1270    0.0000 C   0  0
   34.6140   -1.3020    0.0000 C   0  0  1  0  0  0
   33.9000   -0.8890    0.0000 C   0  0
   33.9000   -2.5390    0.0000 O   0  0
   33.1850   -1.3020    0.0000 O   0  0
   35.3290   -0.8890    0.0000 O   0  0
   33.9000   -3.3640    0.0000 P   0  0
   34.7250   -3.3640    0.0000 O   0  0
   33.0750   -3.3640    0.0000 O   0  0
   33.9000   -4.1890    0.0000 O   0  0
   33.1850   -4.6020    0.0000 C   0  0
   33.1850   -5.4270    0.0000 C   0  0
   32.4710   -5.8390    0.0000 N   0  0
   23.1830   -1.3020    0.0000 C   0  0
   23.8970   -0.8890    0.0000 C   0  0
   24.6120   -1.3020    0.0000 C   0  0
   25.3260   -0.8890    0.0000 C   0  0
   26.0410   -1.3020    0.0000 C   0  0
   26.7550   -0.8890    0.0000 C   0  0
   27.4700   -1.3020    0.0000 C   0  0
   28.1840   -0.8890    0.0000 C   0  0
   28.8990   -1.3020    0.0000 C   0  0
   29.6130   -0.8890    0.0000 C   0  0
   30.3280   -1.3020    0.0000 C   0  0
   31.0420   -0.8890    0.0000 C   0  0
   31.7560   -1.3020    0.0000 C   0  0
   32.4710   -0.8890    0.0000 C   0  0
   32.4710   -0.0640    0.0000 O   0  0
   41.0450    1.5860    0.0000 C   0  0
   41.7590    1.1730    0.0000 C   0  0
   42.4740    1.5860    0.0000 C   0  0
   43.1880    1.1730    0.0000 C   0  0
   43.9020    1.5860    0.0000 C   0  0
   44.6170    1.1730    0.0000 C   0  0
   44.6170    0.3480    0.0000 C   0  0
   43.9020   -0.0640    0.0000 C   0  0
   43.9020   -0.8890    0.0000 C   0  0
   43.1880   -1.3020    0.0000 C   0  0
   42.4740   -0.8890    0.0000 C   0  0
   41.7590   -1.3020    0.0000 C   0  0
   41.0450   -0.8890    0.0000 C   0  0
   40.3300   -1.3020    0.0000 C   0  0
   39.6160   -0.8890    0.0000 C   0  0
   38.9010   -1.3020    0.0000 C   0  0
   38.1870   -0.8890    0.0000 C   0  0
   37.4720   -1.3020    0.0000 C   0  0
   36.7580   -0.8890    0.0000 C   0  0
   36.0430   -1.3020    0.0000 C   0  0
   36.0430   -2.1270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:2(11Z,14Z))

> <Source_Id>
HMDB08835

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15508

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   16.1510   -3.3630    0.0000 C   0  0
   15.4140   -2.9920    0.0000 C   0  0  1  0  0  0
   14.7240   -3.4450    0.0000 C   0  0
   16.8400   -2.9100    0.0000 O   0  0
   13.9870   -3.0750    0.0000 O   0  0
   15.3660   -2.1690    0.0000 O   0  0
   17.5780   -3.2800    0.0000 P   0  0
   17.9480   -2.5430    0.0000 O   0  0
   17.2070   -4.0180    0.0000 O   0  0
   18.3150   -3.6510    0.0000 O   0  0
   19.0040   -3.1980    0.0000 C   0  0
   19.7410   -3.5690    0.0000 C   0  0
   20.4310   -3.1160    0.0000 N   0  0
    4.0010   -3.6510    0.0000 C   0  0
    4.7380   -4.0220    0.0000 C   0  0
    5.4280   -3.5690    0.0000 C   0  0
    6.1650   -3.9390    0.0000 C   0  0
    6.8540   -3.4860    0.0000 C   0  0
    7.5920   -3.8570    0.0000 C   0  0
    8.2810   -3.4040    0.0000 C   0  0
    9.0180   -3.7750    0.0000 C   0  0
    9.7080   -3.3220    0.0000 C   0  0
   10.4450   -3.6920    0.0000 C   0  0
   11.1340   -3.2390    0.0000 C   0  0
   11.8710   -3.6100    0.0000 C   0  0
   12.5610   -3.1570    0.0000 C   0  0
   13.2980   -3.5280    0.0000 C   0  0
   13.3450   -4.3510    0.0000 O   0  0
    8.7330    1.1670    0.0000 C   0  0
    9.4220    1.6200    0.0000 C   0  0
   10.1590    1.2500    0.0000 C   0  0
   10.8490    1.7020    0.0000 C   0  0
   11.5860    1.3320    0.0000 C   0  0
   12.2760    1.7850    0.0000 C   0  0
   13.0120    1.4140    0.0000 C   0  0
   13.7020    1.8670    0.0000 C   0  0
   13.6540    2.6910    0.0000 C   0  0
   14.3440    3.1440    0.0000 C   0  0
   15.0810    2.7730    0.0000 C   0  0
   15.7700    3.2260    0.0000 C   0  0
   16.5080    2.8560    0.0000 C   0  0
   16.5550    2.0320    0.0000 C   0  0
   17.2920    1.6610    0.0000 C   0  0
   17.3400    0.8380    0.0000 C   0  0
   16.6500    0.3850    0.0000 C   0  0
   16.6980   -0.4390    0.0000 C   0  0
   16.0080   -0.8920    0.0000 C   0  0
   16.0560   -1.7160    0.0000 C   0  0
   16.7930   -2.0860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08836

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15509

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.3720   -9.8800    0.0000 C   0  0
   33.3720  -10.7050    0.0000 C   0  0  1  0  0  0
   32.6580  -11.1170    0.0000 C   0  0
   34.0860   -9.4670    0.0000 O   0  0
   31.9430  -10.7050    0.0000 O   0  0
   34.0860  -11.1170    0.0000 O   0  0
   34.0860   -8.6420    0.0000 P   0  0
   33.2610   -8.6420    0.0000 O   0  0
   34.9110   -8.6420    0.0000 O   0  0
   34.0860   -7.8170    0.0000 O   0  0
   34.8010   -7.4050    0.0000 C   0  0
   34.8010   -6.5800    0.0000 C   0  0
   35.5150   -6.1670    0.0000 N   0  0
   21.9400  -10.7050    0.0000 C   0  0
   22.6550  -11.1170    0.0000 C   0  0
   23.3690  -10.7050    0.0000 C   0  0
   24.0840  -11.1170    0.0000 C   0  0
   24.7980  -10.7050    0.0000 C   0  0
   25.5130  -11.1170    0.0000 C   0  0
   26.2270  -10.7050    0.0000 C   0  0
   26.9420  -11.1170    0.0000 C   0  0
   27.6560  -10.7050    0.0000 C   0  0
   28.3710  -11.1170    0.0000 C   0  0
   29.0850  -10.7050    0.0000 C   0  0
   29.8000  -11.1170    0.0000 C   0  0
   30.5140  -10.7050    0.0000 C   0  0
   31.2280  -11.1170    0.0000 C   0  0
   31.2280  -11.9420    0.0000 O   0  0
   37.6590   -9.8800    0.0000 C   0  0
   38.3730   -9.4670    0.0000 C   0  0
   38.3730   -8.6420    0.0000 C   0  0
   39.0880   -8.2300    0.0000 C   0  0
   39.0880   -7.4050    0.0000 C   0  0
   39.8020   -6.9920    0.0000 C   0  0
   40.5170   -7.4050    0.0000 C   0  0
   40.5170   -8.2300    0.0000 C   0  0
   41.2310   -8.6420    0.0000 C   0  0
   41.2310   -9.4670    0.0000 C   0  0
   40.5170   -9.8800    0.0000 C   0  0
   40.5170  -10.7050    0.0000 C   0  0
   39.8020  -11.1170    0.0000 C   0  0
   39.0880  -10.7050    0.0000 C   0  0
   38.3730  -11.1170    0.0000 C   0  0
   37.6590  -10.7050    0.0000 C   0  0
   36.9440  -11.1170    0.0000 C   0  0
   36.2300  -10.7050    0.0000 C   0  0
   35.5150  -11.1170    0.0000 C   0  0
   34.8010  -10.7050    0.0000 C   0  0
   34.8010   -9.8800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08837

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15510

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   16.4870   -3.0640    0.0000 C   0  0
   15.7500   -2.6940    0.0000 C   0  0  1  0  0  0
   15.0600   -3.1470    0.0000 C   0  0
   17.1760   -2.6120    0.0000 O   0  0
   14.3230   -2.7760    0.0000 O   0  0
   15.7020   -1.8700    0.0000 O   0  0
   17.9130   -2.9820    0.0000 P   0  0
   18.2840   -2.2450    0.0000 O   0  0
   17.5430   -3.7190    0.0000 O   0  0
   18.6500   -3.3530    0.0000 O   0  0
   19.3400   -2.9000    0.0000 C   0  0
   20.0770   -3.2700    0.0000 C   0  0
   20.7670   -2.8170    0.0000 N   0  0
    4.3370   -3.3530    0.0000 C   0  0
    5.0740   -3.7230    0.0000 C   0  0
    5.7640   -3.2700    0.0000 C   0  0
    6.5010   -3.6410    0.0000 C   0  0
    7.1900   -3.1880    0.0000 C   0  0
    7.9280   -3.5590    0.0000 C   0  0
    8.6170   -3.1060    0.0000 C   0  0
    9.3540   -3.4760    0.0000 C   0  0
   10.0440   -3.0230    0.0000 C   0  0
   10.7810   -3.3940    0.0000 C   0  0
   11.4700   -2.9410    0.0000 C   0  0
   12.2070   -3.3120    0.0000 C   0  0
   12.8970   -2.8590    0.0000 C   0  0
   13.6340   -3.2290    0.0000 C   0  0
   13.6810   -4.0530    0.0000 O   0  0
   16.2020    1.8770    0.0000 C   0  0
   16.2490    1.0540    0.0000 C   0  0
   15.5600    0.6010    0.0000 C   0  0
   14.8220    0.9710    0.0000 C   0  0
   14.1330    0.5180    0.0000 C   0  0
   13.3960    0.8890    0.0000 C   0  0
   13.3480    1.7120    0.0000 C   0  0
   14.0380    2.1660    0.0000 C   0  0
   13.9900    2.9890    0.0000 C   0  0
   14.6800    3.4420    0.0000 C   0  0
   15.4170    3.0720    0.0000 C   0  0
   16.1060    3.5240    0.0000 C   0  0
   16.8440    3.1540    0.0000 C   0  0
   16.8910    2.3300    0.0000 C   0  0
   17.6280    1.9600    0.0000 C   0  0
   17.6760    1.1360    0.0000 C   0  0
   16.9860    0.6830    0.0000 C   0  0
   17.0340   -0.1410    0.0000 C   0  0
   16.3440   -0.5940    0.0000 C   0  0
   16.3920   -1.4170    0.0000 C   0  0
   17.1290   -1.7880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08838

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15511

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.3720   -9.7570    0.0000 C   0  0
   33.3720  -10.5820    0.0000 C   0  0  1  0  0  0
   32.6580  -10.9950    0.0000 C   0  0
   34.0860   -9.3450    0.0000 O   0  0
   31.9430  -10.5820    0.0000 O   0  0
   34.0860  -10.9950    0.0000 O   0  0
   34.0860   -8.5200    0.0000 P   0  0
   33.2610   -8.5200    0.0000 O   0  0
   34.9110   -8.5200    0.0000 O   0  0
   34.0860   -7.6950    0.0000 O   0  0
   34.8010   -7.2820    0.0000 C   0  0
   34.8010   -6.4570    0.0000 C   0  0
   35.5150   -6.0450    0.0000 N   0  0
   21.9400  -10.5820    0.0000 C   0  0
   22.6550  -10.9950    0.0000 C   0  0
   23.3690  -10.5820    0.0000 C   0  0
   24.0840  -10.9950    0.0000 C   0  0
   24.7980  -10.5820    0.0000 C   0  0
   25.5130  -10.9950    0.0000 C   0  0
   26.2270  -10.5820    0.0000 C   0  0
   26.9420  -10.9950    0.0000 C   0  0
   27.6560  -10.5820    0.0000 C   0  0
   28.3710  -10.9950    0.0000 C   0  0
   29.0850  -10.5820    0.0000 C   0  0
   29.8000  -10.9950    0.0000 C   0  0
   30.5140  -10.5820    0.0000 C   0  0
   31.2280  -10.9950    0.0000 C   0  0
   31.2280  -11.8200    0.0000 O   0  0
   36.9440   -8.5200    0.0000 C   0  0
   37.6590   -8.1070    0.0000 C   0  0
   37.6590   -7.2820    0.0000 C   0  0
   38.3730   -6.8700    0.0000 C   0  0
   39.0880   -7.2820    0.0000 C   0  0
   39.8020   -6.8700    0.0000 C   0  0
   40.5170   -7.2820    0.0000 C   0  0
   40.5170   -8.1070    0.0000 C   0  0
   41.2310   -8.5200    0.0000 C   0  0
   41.2310   -9.3450    0.0000 C   0  0
   40.5170   -9.7570    0.0000 C   0  0
   40.5170  -10.5820    0.0000 C   0  0
   39.8020  -10.9950    0.0000 C   0  0
   39.0880  -10.5820    0.0000 C   0  0
   38.3730  -10.9950    0.0000 C   0  0
   37.6590  -10.5820    0.0000 C   0  0
   36.9440  -10.9950    0.0000 C   0  0
   36.2300  -10.5820    0.0000 C   0  0
   35.5150  -10.9950    0.0000 C   0  0
   34.8010  -10.5820    0.0000 C   0  0
   34.8010   -9.7570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08839

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15512

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   16.5860   -3.0160    0.0000 C   0  0
   15.8490   -2.6450    0.0000 C   0  0  1  0  0  0
   15.1590   -3.0980    0.0000 C   0  0
   17.2750   -2.5630    0.0000 O   0  0
   14.4220   -2.7270    0.0000 O   0  0
   15.8010   -1.8210    0.0000 O   0  0
   18.0120   -2.9330    0.0000 P   0  0
   18.3830   -2.1960    0.0000 O   0  0
   17.6420   -3.6700    0.0000 O   0  0
   18.7500   -3.3040    0.0000 O   0  0
   19.4390   -2.8510    0.0000 C   0  0
   20.1760   -3.2220    0.0000 C   0  0
   20.8660   -2.7680    0.0000 N   0  0
    4.4360   -3.3040    0.0000 C   0  0
    5.1730   -3.6740    0.0000 C   0  0
    5.8630   -3.2220    0.0000 C   0  0
    6.6000   -3.5920    0.0000 C   0  0
    7.2890   -3.1390    0.0000 C   0  0
    8.0260   -3.5100    0.0000 C   0  0
    8.7160   -3.0570    0.0000 C   0  0
    9.4530   -3.4270    0.0000 C   0  0
   10.1420   -2.9740    0.0000 C   0  0
   10.8800   -3.3450    0.0000 C   0  0
   11.5690   -2.8920    0.0000 C   0  0
   12.3060   -3.2630    0.0000 C   0  0
   12.9960   -2.8100    0.0000 C   0  0
   13.7330   -3.1800    0.0000 C   0  0
   13.7800   -4.0040    0.0000 O   0  0
   15.6590    0.6500    0.0000 C   0  0
   15.7060   -0.1740    0.0000 C   0  0
   15.0170   -0.6270    0.0000 C   0  0
   14.2800   -0.2560    0.0000 C   0  0
   14.2320    0.5670    0.0000 C   0  0
   13.4950    0.9380    0.0000 C   0  0
   13.4470    1.7610    0.0000 C   0  0
   14.1370    2.2140    0.0000 C   0  0
   14.0890    3.0380    0.0000 C   0  0
   14.7790    3.4910    0.0000 C   0  0
   15.5160    3.1200    0.0000 C   0  0
   16.2050    3.5730    0.0000 C   0  0
   16.9420    3.2030    0.0000 C   0  0
   16.9900    2.3790    0.0000 C   0  0
   17.7270    2.0090    0.0000 C   0  0
   17.7750    1.1850    0.0000 C   0  0
   17.0850    0.7320    0.0000 C   0  0
   17.1330   -0.0920    0.0000 C   0  0
   16.4430   -0.5450    0.0000 C   0  0
   16.4910   -1.3680    0.0000 C   0  0
   17.2280   -1.7390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08840

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15513

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.4290  -11.1660    0.0000 C   0  0
   33.4290  -11.9910    0.0000 C   0  0  1  0  0  0
   32.7150  -12.4040    0.0000 C   0  0
   34.1440  -10.7540    0.0000 O   0  0
   32.0000  -11.9910    0.0000 O   0  0
   34.1440  -12.4040    0.0000 O   0  0
   34.1440   -9.9290    0.0000 P   0  0
   33.3190   -9.9290    0.0000 O   0  0
   34.9690   -9.9290    0.0000 O   0  0
   34.1440   -9.1040    0.0000 O   0  0
   34.8580   -8.6910    0.0000 C   0  0
   34.8580   -7.8660    0.0000 C   0  0
   35.5730   -7.4540    0.0000 N   0  0
   21.9980  -11.9910    0.0000 C   0  0
   22.7120  -12.4040    0.0000 C   0  0
   23.4270  -11.9910    0.0000 C   0  0
   24.1410  -12.4040    0.0000 C   0  0
   24.8560  -11.9910    0.0000 C   0  0
   25.5700  -12.4040    0.0000 C   0  0
   26.2840  -11.9910    0.0000 C   0  0
   26.9990  -12.4040    0.0000 C   0  0
   27.7140  -11.9910    0.0000 C   0  0
   28.4280  -12.4040    0.0000 C   0  0
   29.1420  -11.9910    0.0000 C   0  0
   29.8570  -12.4040    0.0000 C   0  0
   30.5710  -11.9910    0.0000 C   0  0
   31.2860  -12.4040    0.0000 C   0  0
   31.2860  -13.2290    0.0000 O   0  0
   49.8620  -12.4040    0.0000 C   0  0
   49.1480  -11.9910    0.0000 C   0  0
   48.4330  -12.4040    0.0000 C   0  0
   47.7190  -11.9910    0.0000 C   0  0
   47.0040  -12.4040    0.0000 C   0  0
   46.2900  -11.9910    0.0000 C   0  0
   45.5750  -12.4040    0.0000 C   0  0
   44.8610  -11.9910    0.0000 C   0  0
   44.1460  -12.4040    0.0000 C   0  0
   43.4320  -11.9910    0.0000 C   0  0
   42.7170  -12.4040    0.0000 C   0  0
   42.0030  -11.9910    0.0000 C   0  0
   41.2880  -12.4040    0.0000 C   0  0
   40.5740  -11.9910    0.0000 C   0  0
   39.8600  -12.4040    0.0000 C   0  0
   39.1450  -11.9910    0.0000 C   0  0
   38.4300  -12.4040    0.0000 C   0  0
   37.7160  -11.9910    0.0000 C   0  0
   37.0020  -12.4040    0.0000 C   0  0
   36.2870  -11.9910    0.0000 C   0  0
   35.5730  -12.4040    0.0000 C   0  0
   34.8580  -11.9910    0.0000 C   0  0
   34.8580  -11.1660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:0)

> <Source_Id>
HMDB08841

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15514

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.8260   -1.7230    0.0000 C   0  0
   33.8260   -0.8980    0.0000 C   0  0  1  0  0  0
   33.1120   -0.4850    0.0000 C   0  0
   33.1120   -2.1350    0.0000 O   0  0
   32.3980   -0.8980    0.0000 O   0  0
   34.5410   -0.4850    0.0000 O   0  0
   33.1120   -2.9600    0.0000 P   0  0
   33.9370   -2.9600    0.0000 O   0  0
   32.2870   -2.9600    0.0000 O   0  0
   33.1120   -3.7850    0.0000 O   0  0
   32.3980   -4.1980    0.0000 C   0  0
   32.3980   -5.0230    0.0000 C   0  0
   31.6830   -5.4350    0.0000 N   0  0
   22.3950   -0.8980    0.0000 C   0  0
   23.1090   -0.4850    0.0000 C   0  0
   23.8240   -0.8980    0.0000 C   0  0
   24.5380   -0.4850    0.0000 C   0  0
   25.2530   -0.8980    0.0000 C   0  0
   25.9670   -0.4850    0.0000 C   0  0
   26.6820   -0.8980    0.0000 C   0  0
   27.3960   -0.4850    0.0000 C   0  0
   28.1110   -0.8980    0.0000 C   0  0
   28.8250   -0.4850    0.0000 C   0  0
   29.5400   -0.8980    0.0000 C   0  0
   30.2540   -0.4850    0.0000 C   0  0
   30.9680   -0.8980    0.0000 C   0  0
   31.6830   -0.4850    0.0000 C   0  0
   31.6830    0.3400    0.0000 O   0  0
   41.6860    4.4650    0.0000 C   0  0
   42.4000    4.0520    0.0000 C   0  0
   42.4000    3.2270    0.0000 C   0  0
   43.1140    2.8150    0.0000 C   0  0
   43.1140    1.9900    0.0000 C   0  0
   43.8290    1.5770    0.0000 C   0  0
   43.8290    0.7520    0.0000 C   0  0
   44.5440    0.3400    0.0000 C   0  0
   44.5440   -0.4850    0.0000 C   0  0
   43.8290   -0.8980    0.0000 C   0  0
   43.1140   -0.4850    0.0000 C   0  0
   42.4000   -0.8980    0.0000 C   0  0
   41.6860   -0.4850    0.0000 C   0  0
   40.9710   -0.8980    0.0000 C   0  0
   40.2570   -0.4850    0.0000 C   0  0
   39.5420   -0.8980    0.0000 C   0  0
   38.8280   -0.4850    0.0000 C   0  0
   38.1130   -0.8980    0.0000 C   0  0
   37.3990   -0.4850    0.0000 C   0  0
   36.6840   -0.8980    0.0000 C   0  0
   35.9700   -0.4850    0.0000 C   0  0
   35.2550   -0.8980    0.0000 C   0  0
   35.2550   -1.7230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:1(13Z))

> <Source_Id>
HMDB08842

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15515

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.7000   -1.8500    0.0000 C   0  0
   34.7000   -1.0250    0.0000 C   0  0  1  0  0  0
   33.9860   -0.6130    0.0000 C   0  0
   33.9860   -2.2630    0.0000 O   0  0
   33.2710   -1.0250    0.0000 O   0  0
   35.4150   -0.6130    0.0000 O   0  0
   33.9860   -3.0880    0.0000 P   0  0
   34.8110   -3.0880    0.0000 O   0  0
   33.1610   -3.0880    0.0000 O   0  0
   33.9860   -3.9130    0.0000 O   0  0
   33.2710   -4.3250    0.0000 C   0  0
   33.2710   -5.1500    0.0000 C   0  0
   32.5570   -5.5630    0.0000 N   0  0
   23.2690   -1.0250    0.0000 C   0  0
   23.9830   -0.6130    0.0000 C   0  0
   24.6980   -1.0250    0.0000 C   0  0
   25.4120   -0.6130    0.0000 C   0  0
   26.1260   -1.0250    0.0000 C   0  0
   26.8410   -0.6130    0.0000 C   0  0
   27.5550   -1.0250    0.0000 C   0  0
   28.2700   -0.6130    0.0000 C   0  0
   28.9840   -1.0250    0.0000 C   0  0
   29.6990   -0.6130    0.0000 C   0  0
   30.4130   -1.0250    0.0000 C   0  0
   31.1280   -0.6130    0.0000 C   0  0
   31.8420   -1.0250    0.0000 C   0  0
   32.5570   -0.6130    0.0000 C   0  0
   32.5570    0.2120    0.0000 O   0  0
   42.5590    1.8620    0.0000 C   0  0
   43.2740    1.4500    0.0000 C   0  0
   43.9880    1.8620    0.0000 C   0  0
   44.7030    1.4500    0.0000 C   0  0
   45.4170    1.8620    0.0000 C   0  0
   46.1320    1.4500    0.0000 C   0  0
   46.1320    0.6250    0.0000 C   0  0
   45.4170    0.2120    0.0000 C   0  0
   45.4170   -0.6130    0.0000 C   0  0
   44.7030   -1.0250    0.0000 C   0  0
   43.9880   -0.6130    0.0000 C   0  0
   43.2740   -1.0250    0.0000 C   0  0
   42.5590   -0.6130    0.0000 C   0  0
   41.8450   -1.0250    0.0000 C   0  0
   41.1300   -0.6130    0.0000 C   0  0
   40.4160   -1.0250    0.0000 C   0  0
   39.7010   -0.6130    0.0000 C   0  0
   38.9870   -1.0250    0.0000 C   0  0
   38.2720   -0.6130    0.0000 C   0  0
   37.5580   -1.0250    0.0000 C   0  0
   36.8440   -0.6130    0.0000 C   0  0
   36.1290   -1.0250    0.0000 C   0  0
   36.1290   -1.8500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15516

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.5580   -2.1330    0.0000 C   0  0
   33.5580   -1.3080    0.0000 C   0  0  1  0  0  0
   32.8430   -0.8960    0.0000 C   0  0
   32.8430   -2.5460    0.0000 O   0  0
   32.1290   -1.3080    0.0000 O   0  0
   34.2720   -0.8960    0.0000 O   0  0
   32.8430   -3.3710    0.0000 P   0  0
   33.6680   -3.3710    0.0000 O   0  0
   32.0180   -3.3710    0.0000 O   0  0
   32.8430   -4.1960    0.0000 O   0  0
   32.1290   -4.6080    0.0000 C   0  0
   32.1290   -5.4330    0.0000 C   0  0
   31.4140   -5.8460    0.0000 N   0  0
   22.1260   -1.3080    0.0000 C   0  0
   22.8410   -0.8960    0.0000 C   0  0
   23.5550   -1.3080    0.0000 C   0  0
   24.2700   -0.8960    0.0000 C   0  0
   24.9840   -1.3080    0.0000 C   0  0
   25.6990   -0.8960    0.0000 C   0  0
   26.4130   -1.3080    0.0000 C   0  0
   27.1280   -0.8960    0.0000 C   0  0
   27.8420   -1.3080    0.0000 C   0  0
   28.5560   -0.8960    0.0000 C   0  0
   29.2710   -1.3080    0.0000 C   0  0
   29.9860   -0.8960    0.0000 C   0  0
   30.7000   -1.3080    0.0000 C   0  0
   31.4140   -0.8960    0.0000 C   0  0
   31.4140   -0.0710    0.0000 O   0  0
   39.2740    0.3420    0.0000 C   0  0
   38.5590   -0.0710    0.0000 C   0  0
   37.8450    0.3420    0.0000 C   0  0
   37.8450    1.1670    0.0000 C   0  0
   37.1300    1.5790    0.0000 C   0  0
   37.1300    2.4040    0.0000 C   0  0
   37.8450    2.8170    0.0000 C   0  0
   38.5590    2.4040    0.0000 C   0  0
   39.2740    2.8170    0.0000 C   0  0
   39.9880    2.4040    0.0000 C   0  0
   39.9880    1.5790    0.0000 C   0  0
   40.7030    1.1670    0.0000 C   0  0
   40.7030    0.3420    0.0000 C   0  0
   39.9880   -0.0710    0.0000 C   0  0
   39.9880   -0.8960    0.0000 C   0  0
   39.2740   -1.3080    0.0000 C   0  0
   38.5590   -0.8960    0.0000 C   0  0
   37.8450   -1.3080    0.0000 C   0  0
   37.1300   -0.8960    0.0000 C   0  0
   36.4160   -1.3080    0.0000 C   0  0
   35.7010   -0.8960    0.0000 C   0  0
   34.9870   -1.3080    0.0000 C   0  0
   34.9870   -2.1330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08844

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15517

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   17.2200   -7.0240    0.0000 C   0  0
   16.4830   -6.6530    0.0000 C   0  0  1  0  0  0
   15.7940   -7.1060    0.0000 C   0  0
   17.9100   -6.5710    0.0000 O   0  0
   15.0570   -6.7350    0.0000 O   0  0
   16.4360   -5.8290    0.0000 O   0  0
   18.6470   -6.9410    0.0000 P   0  0
   19.0170   -6.2040    0.0000 O   0  0
   18.2760   -7.6780    0.0000 O   0  0
   19.3840   -7.3120    0.0000 O   0  0
   20.0730   -6.8590    0.0000 C   0  0
   20.8100   -7.2300    0.0000 C   0  0
   21.5000   -6.7770    0.0000 N   0  0
    5.0710   -7.3120    0.0000 C   0  0
    5.8080   -7.6830    0.0000 C   0  0
    6.4970   -7.2300    0.0000 C   0  0
    7.2340   -7.6000    0.0000 C   0  0
    7.9240   -7.1470    0.0000 C   0  0
    8.6610   -7.5180    0.0000 C   0  0
    9.3500   -7.0650    0.0000 C   0  0
   10.0870   -7.4360    0.0000 C   0  0
   10.7770   -6.9820    0.0000 C   0  0
   11.5140   -7.3530    0.0000 C   0  0
   12.2030   -6.9000    0.0000 C   0  0
   12.9400   -7.2710    0.0000 C   0  0
   13.6300   -6.8180    0.0000 C   0  0
   14.3670   -7.1880    0.0000 C   0  0
   14.4150   -8.0120    0.0000 O   0  0
   10.3010    1.2540    0.0000 C   0  0
   10.3490    0.4300    0.0000 C   0  0
   11.0860    0.0600    0.0000 C   0  0
   11.1340   -0.7640    0.0000 C   0  0
   11.8710   -1.1350    0.0000 C   0  0
   11.9180   -1.9580    0.0000 C   0  0
   11.2290   -2.4110    0.0000 C   0  0
   10.4920   -2.0410    0.0000 C   0  0
    9.8020   -2.4940    0.0000 C   0  0
    9.8500   -3.3170    0.0000 C   0  0
   10.5870   -3.6880    0.0000 C   0  0
   10.6340   -4.5120    0.0000 C   0  0
   11.3710   -4.8820    0.0000 C   0  0
   12.0610   -4.4290    0.0000 C   0  0
   12.0130   -3.6060    0.0000 C   0  0
   12.7030   -3.1530    0.0000 C   0  0
   13.4400   -3.5230    0.0000 C   0  0
   14.1290   -3.0700    0.0000 C   0  0
   14.8660   -3.4410    0.0000 C   0  0
   14.9140   -4.2640    0.0000 C   0  0
   15.6510   -4.6350    0.0000 C   0  0
   15.6980   -5.4590    0.0000 C   0  0
   15.0090   -5.9120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08845

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15518

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.4630   -2.1960    0.0000 C   0  0
   33.4630   -1.3710    0.0000 C   0  0  1  0  0  0
   32.7480   -0.9580    0.0000 C   0  0
   32.7480   -2.6080    0.0000 O   0  0
   32.0340   -1.3710    0.0000 O   0  0
   34.1770   -0.9580    0.0000 O   0  0
   32.7480   -3.4340    0.0000 P   0  0
   33.5730   -3.4340    0.0000 O   0  0
   31.9230   -3.4340    0.0000 O   0  0
   32.7480   -4.2580    0.0000 O   0  0
   32.0340   -4.6710    0.0000 C   0  0
   32.0340   -5.4960    0.0000 C   0  0
   31.3190   -5.9080    0.0000 N   0  0
   22.0310   -1.3710    0.0000 C   0  0
   22.7460   -0.9580    0.0000 C   0  0
   23.4600   -1.3710    0.0000 C   0  0
   24.1740   -0.9580    0.0000 C   0  0
   24.8890   -1.3710    0.0000 C   0  0
   25.6040   -0.9580    0.0000 C   0  0
   26.3180   -1.3710    0.0000 C   0  0
   27.0320   -0.9580    0.0000 C   0  0
   27.7470   -1.3710    0.0000 C   0  0
   28.4610   -0.9580    0.0000 C   0  0
   29.1760   -1.3710    0.0000 C   0  0
   29.8900   -0.9580    0.0000 C   0  0
   30.6050   -1.3710    0.0000 C   0  0
   31.3190   -0.9580    0.0000 C   0  0
   31.3190   -0.1340    0.0000 O   0  0
   37.7500    0.2790    0.0000 C   0  0
   37.0350   -0.1340    0.0000 C   0  0
   36.3200    0.2790    0.0000 C   0  0
   36.3200    1.1040    0.0000 C   0  0
   37.0350    1.5160    0.0000 C   0  0
   37.0350    2.3420    0.0000 C   0  0
   37.7500    2.7540    0.0000 C   0  0
   38.4640    2.3420    0.0000 C   0  0
   39.1780    2.7540    0.0000 C   0  0
   39.8930    2.3420    0.0000 C   0  0
   39.8930    1.5160    0.0000 C   0  0
   40.6070    1.1040    0.0000 C   0  0
   40.6070    0.2790    0.0000 C   0  0
   39.8930   -0.1340    0.0000 C   0  0
   39.8930   -0.9580    0.0000 C   0  0
   39.1780   -1.3710    0.0000 C   0  0
   38.4640   -0.9580    0.0000 C   0  0
   37.7500   -1.3710    0.0000 C   0  0
   37.0350   -0.9580    0.0000 C   0  0
   36.3200   -1.3710    0.0000 C   0  0
   35.6060   -0.9580    0.0000 C   0  0
   34.8920   -1.3710    0.0000 C   0  0
   34.8920   -2.1960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08846

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15519

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   17.1250   -6.9610    0.0000 C   0  0
   16.3880   -6.5900    0.0000 C   0  0  1  0  0  0
   15.6980   -7.0430    0.0000 C   0  0
   17.8140   -6.5080    0.0000 O   0  0
   14.9610   -6.6720    0.0000 O   0  0
   16.3400   -5.7660    0.0000 O   0  0
   18.5520   -6.8780    0.0000 P   0  0
   18.9220   -6.1410    0.0000 O   0  0
   18.1810   -7.6160    0.0000 O   0  0
   19.2890   -7.2490    0.0000 O   0  0
   19.9780   -6.7960    0.0000 C   0  0
   20.7150   -7.1670    0.0000 C   0  0
   21.4050   -6.7140    0.0000 N   0  0
    4.9750   -7.2490    0.0000 C   0  0
    5.7120   -7.6200    0.0000 C   0  0
    6.4020   -7.1670    0.0000 C   0  0
    7.1390   -7.5370    0.0000 C   0  0
    7.8280   -7.0840    0.0000 C   0  0
    8.5660   -7.4550    0.0000 C   0  0
    9.2550   -7.0020    0.0000 C   0  0
    9.9920   -7.3730    0.0000 C   0  0
   10.6820   -6.9200    0.0000 C   0  0
   11.4190   -7.2900    0.0000 C   0  0
   12.1080   -6.8370    0.0000 C   0  0
   12.8450   -7.2080    0.0000 C   0  0
   13.5350   -6.7550    0.0000 C   0  0
   14.2720   -7.1260    0.0000 C   0  0
   14.3190   -7.9490    0.0000 O   0  0
   11.6330    1.3990    0.0000 C   0  0
   11.6800    0.5750    0.0000 C   0  0
   12.4170    0.2050    0.0000 C   0  0
   12.4650   -0.6190    0.0000 C   0  0
   11.7750   -1.0720    0.0000 C   0  0
   11.8230   -1.8960    0.0000 C   0  0
   11.1330   -2.3480    0.0000 C   0  0
   10.3960   -1.9780    0.0000 C   0  0
    9.7070   -2.4310    0.0000 C   0  0
    9.7540   -3.2540    0.0000 C   0  0
   10.4920   -3.6250    0.0000 C   0  0
   10.5390   -4.4490    0.0000 C   0  0
   11.2760   -4.8190    0.0000 C   0  0
   11.9660   -4.3660    0.0000 C   0  0
   11.9180   -3.5430    0.0000 C   0  0
   12.6080   -3.0900    0.0000 C   0  0
   13.3450   -3.4600    0.0000 C   0  0
   14.0340   -3.0070    0.0000 C   0  0
   14.7710   -3.3780    0.0000 C   0  0
   14.8190   -4.2020    0.0000 C   0  0
   15.5560   -4.5720    0.0000 C   0  0
   15.6030   -5.3960    0.0000 C   0  0
   14.9140   -5.8490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08847

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15520

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.4650  -11.4920    0.0000 C   0  0
   33.4650  -12.3160    0.0000 C   0  0  1  0  0  0
   32.7510  -12.7290    0.0000 C   0  0
   34.1800  -11.0790    0.0000 O   0  0
   32.0360  -12.3160    0.0000 O   0  0
   34.1800  -12.7290    0.0000 O   0  0
   34.1800  -10.2540    0.0000 P   0  0
   33.3550  -10.2540    0.0000 O   0  0
   35.0050  -10.2540    0.0000 O   0  0
   34.1800   -9.4290    0.0000 O   0  0
   34.8940   -9.0160    0.0000 C   0  0
   34.8940   -8.1920    0.0000 C   0  0
   35.6090   -7.7790    0.0000 N   0  0
   22.0340  -12.3160    0.0000 C   0  0
   22.7480  -12.7290    0.0000 C   0  0
   23.4630  -12.3160    0.0000 C   0  0
   24.1770  -12.7290    0.0000 C   0  0
   24.8920  -12.3160    0.0000 C   0  0
   25.6060  -12.7290    0.0000 C   0  0
   26.3210  -12.3160    0.0000 C   0  0
   27.0350  -12.7290    0.0000 C   0  0
   27.7500  -12.3160    0.0000 C   0  0
   28.4640  -12.7290    0.0000 C   0  0
   29.1790  -12.3160    0.0000 C   0  0
   29.8930  -12.7290    0.0000 C   0  0
   30.6080  -12.3160    0.0000 C   0  0
   31.3220  -12.7290    0.0000 C   0  0
   31.3220  -13.5540    0.0000 O   0  0
   51.3270  -12.7290    0.0000 C   0  0
   50.6130  -12.3160    0.0000 C   0  0
   49.8980  -12.7290    0.0000 C   0  0
   49.1840  -12.3160    0.0000 C   0  0
   48.4690  -12.7290    0.0000 C   0  0
   47.7550  -12.3160    0.0000 C   0  0
   47.0400  -12.7290    0.0000 C   0  0
   46.3260  -12.3160    0.0000 C   0  0
   45.6110  -12.7290    0.0000 C   0  0
   44.8970  -12.3160    0.0000 C   0  0
   44.1820  -12.7290    0.0000 C   0  0
   43.4680  -12.3160    0.0000 C   0  0
   42.7540  -12.7290    0.0000 C   0  0
   42.0390  -12.3160    0.0000 C   0  0
   41.3250  -12.7290    0.0000 C   0  0
   40.6100  -12.3160    0.0000 C   0  0
   39.8960  -12.7290    0.0000 C   0  0
   39.1810  -12.3160    0.0000 C   0  0
   38.4670  -12.7290    0.0000 C   0  0
   37.7520  -12.3160    0.0000 C   0  0
   37.0380  -12.7290    0.0000 C   0  0
   36.3230  -12.3160    0.0000 C   0  0
   35.6090  -12.7290    0.0000 C   0  0
   34.8940  -12.3160    0.0000 C   0  0
   34.8940  -11.4920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(14:0/24:0)

> <Source_Id>
HMDB08848

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15521

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.9050   -1.4420    0.0000 C   0  0
   33.9050   -0.6170    0.0000 C   0  0  1  0  0  0
   33.1900   -0.2050    0.0000 C   0  0
   33.1900   -1.8550    0.0000 O   0  0
   32.4760   -0.6170    0.0000 O   0  0
   34.6190   -0.2050    0.0000 O   0  0
   33.1900   -2.6800    0.0000 P   0  0
   34.0150   -2.6800    0.0000 O   0  0
   32.3650   -2.6800    0.0000 O   0  0
   33.1900   -3.5050    0.0000 O   0  0
   32.4760   -3.9170    0.0000 C   0  0
   32.4760   -4.7420    0.0000 C   0  0
   31.7620   -5.1550    0.0000 N   0  0
   22.4730   -0.6170    0.0000 C   0  0
   23.1880   -0.2050    0.0000 C   0  0
   23.9020   -0.6170    0.0000 C   0  0
   24.6170   -0.2050    0.0000 C   0  0
   25.3310   -0.6170    0.0000 C   0  0
   26.0460   -0.2050    0.0000 C   0  0
   26.7600   -0.6170    0.0000 C   0  0
   27.4750   -0.2050    0.0000 C   0  0
   28.1890   -0.6170    0.0000 C   0  0
   28.9040   -0.2050    0.0000 C   0  0
   29.6180   -0.6170    0.0000 C   0  0
   30.3330   -0.2050    0.0000 C   0  0
   31.0470   -0.6170    0.0000 C   0  0
   31.7620   -0.2050    0.0000 C   0  0
   31.7620    0.6200    0.0000 O   0  0
   43.1930    4.7450    0.0000 C   0  0
   43.9080    4.3330    0.0000 C   0  0
   43.9080    3.5080    0.0000 C   0  0
   44.6220    3.0950    0.0000 C   0  0
   44.6220    2.2700    0.0000 C   0  0
   45.3360    1.8580    0.0000 C   0  0
   45.3360    1.0330    0.0000 C   0  0
   46.0510    0.6200    0.0000 C   0  0
   46.0510   -0.2050    0.0000 C   0  0
   45.3360   -0.6170    0.0000 C   0  0
   44.6220   -0.2050    0.0000 C   0  0
   43.9080   -0.6170    0.0000 C   0  0
   43.1930   -0.2050    0.0000 C   0  0
   42.4790   -0.6170    0.0000 C   0  0
   41.7640   -0.2050    0.0000 C   0  0
   41.0500   -0.6170    0.0000 C   0  0
   40.3350   -0.2050    0.0000 C   0  0
   39.6210   -0.6170    0.0000 C   0  0
   38.9060   -0.2050    0.0000 C   0  0
   38.1920   -0.6170    0.0000 C   0  0
   37.4770   -0.2050    0.0000 C   0  0
   36.7630   -0.6170    0.0000 C   0  0
   36.0480   -0.2050    0.0000 C   0  0
   35.3340   -0.6170    0.0000 C   0  0
   35.3340   -1.4420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(14:0/24:1(15Z))

> <Source_Id>
HMDB08849

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15522

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   14.6840   -3.2800    0.0000 C   0  0
   13.9460   -2.9090    0.0000 C   0  0  1  0  0  0
   13.2570   -3.3620    0.0000 C   0  0
   15.3730   -2.8260    0.0000 O   0  0
   12.5200   -2.9910    0.0000 O   0  0
   13.8990   -2.0850    0.0000 O   0  0
   16.1100   -3.1970    0.0000 P   0  0
   16.4810   -2.4600    0.0000 O   0  0
   15.7400   -3.9340    0.0000 O   0  0
   16.8470   -3.5680    0.0000 O   0  0
   17.5370   -3.1150    0.0000 C   0  0
   18.2740   -3.4850    0.0000 C   0  0
   18.9630   -3.0320    0.0000 N   0  0
    2.5340   -3.5680    0.0000 C   0  0
    3.2710   -3.9380    0.0000 C   0  0
    3.9600   -3.4850    0.0000 C   0  0
    4.6980   -3.8560    0.0000 C   0  0
    5.3870   -3.4030    0.0000 C   0  0
    6.1240   -3.7740    0.0000 C   0  0
    6.8140   -3.3210    0.0000 C   0  0
    7.5510   -3.6910    0.0000 C   0  0
    8.2400   -3.2380    0.0000 C   0  0
    8.9770   -3.6090    0.0000 C   0  0
    9.6670   -3.1560    0.0000 C   0  0
   10.4040   -3.5270    0.0000 C   0  0
   11.0930   -3.0740    0.0000 C   0  0
   11.8300   -3.4440    0.0000 C   0  0
   11.8780   -4.2680    0.0000 O   0  0
   13.1620   -1.7150    0.0000 C   0  0
   13.1140   -0.8910    0.0000 C   0  0
   13.8040   -0.4380    0.0000 C   0  0
   14.5410   -0.8090    0.0000 C   0  0
   15.2300   -0.3560    0.0000 C   0  0
   15.9670   -0.7260    0.0000 C   0  0
   16.6570   -0.2730    0.0000 C   0  0
   17.3940   -0.6440    0.0000 C   0  0
   18.0840   -0.1910    0.0000 C   0  0
   18.8210   -0.5620    0.0000 C   0  0
   19.5100   -0.1080    0.0000 C   0  0
   20.2470   -0.4790    0.0000 C   0  0
   20.9370   -0.0260    0.0000 C   0  0
   21.6740   -0.3970    0.0000 C   0  0
   22.3630    0.0560    0.0000 C   0  0
   23.1000   -0.3140    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
PE(14:0/dm16:0)

> <Source_Id>
HMDB08850

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15523

> <Molecular_Formula>
C35H70NO7P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.488991

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   13.8720   -3.1470    0.0000 C   0  0
   13.1350   -2.7770    0.0000 C   0  0  1  0  0  0
   12.4450   -3.2300    0.0000 C   0  0
   14.5610   -2.6940    0.0000 O   0  0
   11.7080   -2.8590    0.0000 O   0  0
   13.0870   -1.9530    0.0000 O   0  0
   15.2980   -3.0650    0.0000 P   0  0
   15.6690   -2.3280    0.0000 O   0  0
   14.9280   -3.8020    0.0000 O   0  0
   16.0350   -3.4360    0.0000 O   0  0
   16.7250   -2.9830    0.0000 C   0  0
   17.4620   -3.3530    0.0000 C   0  0
   18.1510   -2.9000    0.0000 N   0  0
    1.7220   -3.4360    0.0000 C   0  0
    2.4590   -3.8060    0.0000 C   0  0
    3.1490   -3.3530    0.0000 C   0  0
    3.8860   -3.7240    0.0000 C   0  0
    4.5750   -3.2710    0.0000 C   0  0
    5.3120   -3.6420    0.0000 C   0  0
    6.0020   -3.1880    0.0000 C   0  0
    6.7390   -3.5590    0.0000 C   0  0
    7.4280   -3.1060    0.0000 C   0  0
    8.1650   -3.4770    0.0000 C   0  0
    8.8550   -3.0240    0.0000 C   0  0
    9.5920   -3.3940    0.0000 C   0  0
   10.2820   -2.9410    0.0000 C   0  0
   11.0180   -3.3120    0.0000 C   0  0
   11.0660   -4.1360    0.0000 O   0  0
   12.3500   -1.5820    0.0000 C   0  0
   12.3020   -0.7590    0.0000 C   0  0
   12.9920   -0.3060    0.0000 C   0  0
   13.7290   -0.6760    0.0000 C   0  0
   14.4180   -0.2240    0.0000 C   0  0
   15.1560   -0.5940    0.0000 C   0  0
   15.8450   -0.1410    0.0000 C   0  0
   16.5820   -0.5120    0.0000 C   0  0
   17.2720   -0.0590    0.0000 C   0  0
   18.0090   -0.4290    0.0000 C   0  0
   18.6980    0.0240    0.0000 C   0  0
   19.4350   -0.3470    0.0000 C   0  0
   20.1250    0.1060    0.0000 C   0  0
   20.8620   -0.2650    0.0000 C   0  0
   21.5510    0.1880    0.0000 C   0  0
   22.2880   -0.1820    0.0000 C   0  0
   22.9780    0.2710    0.0000 C   0  0
   23.7150   -0.1000    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(14:0/dm18:0)

> <Source_Id>
HMDB08851

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15524

> <Molecular_Formula>
C37H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.520291

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   14.4250   -4.5520    0.0000 C   0  0
   13.6880   -4.1820    0.0000 C   0  0  1  0  0  0
   12.9980   -4.6350    0.0000 C   0  0
   15.1140   -4.0990    0.0000 O   0  0
   12.2610   -4.2640    0.0000 O   0  0
   13.6400   -3.3580    0.0000 O   0  0
   15.8510   -4.4700    0.0000 P   0  0
   16.2220   -3.7330    0.0000 O   0  0
   15.4800   -5.2070    0.0000 O   0  0
   16.5880   -4.8410    0.0000 O   0  0
   17.2780   -4.3880    0.0000 C   0  0
   18.0150   -4.7580    0.0000 C   0  0
   18.7040   -4.3050    0.0000 N   0  0
    2.2750   -4.8410    0.0000 C   0  0
    3.0120   -5.2110    0.0000 C   0  0
    3.7020   -4.7580    0.0000 C   0  0
    4.4390   -5.1290    0.0000 C   0  0
    5.1280   -4.6760    0.0000 C   0  0
    5.8650   -5.0470    0.0000 C   0  0
    6.5550   -4.5940    0.0000 C   0  0
    7.2920   -4.9640    0.0000 C   0  0
    7.9810   -4.5110    0.0000 C   0  0
    8.7180   -4.8820    0.0000 C   0  0
    9.4080   -4.4290    0.0000 C   0  0
   10.1450   -4.8000    0.0000 C   0  0
   10.8340   -4.3460    0.0000 C   0  0
   11.5720   -4.7170    0.0000 C   0  0
   11.6190   -5.5410    0.0000 O   0  0
   12.9030   -2.9880    0.0000 C   0  0
   12.8550   -2.1640    0.0000 C   0  0
   13.5450   -1.7110    0.0000 C   0  0
   13.4970   -0.8870    0.0000 C   0  0
   14.1870   -0.4340    0.0000 C   0  0
   14.1390    0.3890    0.0000 C   0  0
   14.8290    0.8420    0.0000 C   0  0
   14.7810    1.6660    0.0000 C   0  0
   15.4710    2.1190    0.0000 C   0  0
   15.4230    2.9430    0.0000 C   0  0
   16.1130    3.3960    0.0000 C   0  0
   16.8500    3.0250    0.0000 C   0  0
   16.8970    2.2010    0.0000 C   0  0
   16.2080    1.7480    0.0000 C   0  0
   16.2550    0.9250    0.0000 C   0  0
   15.5660    0.4720    0.0000 C   0  0
   15.6130   -0.3520    0.0000 C   0  0
   14.9240   -0.8050    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(14:0/dm18:1(11Z))

> <Source_Id>
HMDB08852

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15525

> <Molecular_Formula>
C37H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.504641

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   14.7930   -4.2480    0.0000 C   0  0
   14.0560   -3.8780    0.0000 C   0  0  1  0  0  0
   13.3670   -4.3310    0.0000 C   0  0
   15.4830   -3.7950    0.0000 O   0  0
   12.6300   -3.9600    0.0000 O   0  0
   14.0090   -3.0540    0.0000 O   0  0
   16.2200   -4.1660    0.0000 P   0  0
   16.5900   -3.4290    0.0000 O   0  0
   15.8490   -4.9030    0.0000 O   0  0
   16.9570   -4.5370    0.0000 O   0  0
   17.6460   -4.0840    0.0000 C   0  0
   18.3830   -4.4540    0.0000 C   0  0
   19.0730   -4.0010    0.0000 N   0  0
    2.6440   -4.5370    0.0000 C   0  0
    3.3810   -4.9070    0.0000 C   0  0
    4.0700   -4.4540    0.0000 C   0  0
    4.8070   -4.8250    0.0000 C   0  0
    5.4970   -4.3720    0.0000 C   0  0
    6.2340   -4.7430    0.0000 C   0  0
    6.9230   -4.2900    0.0000 C   0  0
    7.6600   -4.6600    0.0000 C   0  0
    8.3500   -4.2070    0.0000 C   0  0
    9.0870   -4.5780    0.0000 C   0  0
    9.7760   -4.1250    0.0000 C   0  0
   10.5140   -4.4960    0.0000 C   0  0
   11.2030   -4.0430    0.0000 C   0  0
   11.9400   -4.4130    0.0000 C   0  0
   11.9880   -5.2370    0.0000 O   0  0
   13.2720   -2.6840    0.0000 C   0  0
   13.2240   -1.8600    0.0000 C   0  0
   13.9140   -1.4070    0.0000 C   0  0
   13.8660   -0.5830    0.0000 C   0  0
   14.5560   -0.1300    0.0000 C   0  0
   14.5080    0.6930    0.0000 C   0  0
   15.1970    1.1460    0.0000 C   0  0
   15.1500    1.9700    0.0000 C   0  0
   15.8390    2.4230    0.0000 C   0  0
   16.5760    2.0520    0.0000 C   0  0
   16.6240    1.2290    0.0000 C   0  0
   15.9340    0.7760    0.0000 C   0  0
   15.9820   -0.0480    0.0000 C   0  0
   15.2920   -0.5010    0.0000 C   0  0
   15.3400   -1.3240    0.0000 C   0  0
   14.6510   -1.7780    0.0000 C   0  0
   14.6980   -2.6010    0.0000 C   0  0
   15.4350   -2.9720    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(14:0/dm18:1(9Z))

> <Source_Id>
HMDB08853

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15526

> <Molecular_Formula>
C37H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.504641

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   33.3970   -9.1440    0.0000 C   0  0
   33.3970   -9.9690    0.0000 C   0  0  1  0  0  0
   32.6820  -10.3820    0.0000 C   0  0
   34.1110   -8.7320    0.0000 O   0  0
   31.9680   -9.9690    0.0000 O   0  0
   34.1110  -10.3820    0.0000 O   0  0
   34.1110   -7.9070    0.0000 P   0  0
   33.2860   -7.9070    0.0000 O   0  0
   34.9360   -7.9070    0.0000 O   0  0
   34.1110   -7.0820    0.0000 O   0  0
   34.8260   -6.6690    0.0000 C   0  0
   34.8260   -5.8440    0.0000 C   0  0
   35.5400   -5.4320    0.0000 N   0  0
   28.3960  -11.2070    0.0000 C   0  0
   27.6810  -11.6190    0.0000 C   0  0
   26.9670  -11.2070    0.0000 C   0  0
   26.2520  -11.6190    0.0000 C   0  0
   25.5380  -11.2070    0.0000 C   0  0
   25.5380  -10.3820    0.0000 C   0  0
   26.2520   -9.9690    0.0000 C   0  0
   26.9670  -10.3820    0.0000 C   0  0
   27.6810   -9.9690    0.0000 C   0  0
   28.3960  -10.3820    0.0000 C   0  0
   29.1100   -9.9690    0.0000 C   0  0
   29.8250  -10.3820    0.0000 C   0  0
   30.5390   -9.9690    0.0000 C   0  0
   31.2540  -10.3820    0.0000 C   0  0
   31.2540  -11.2070    0.0000 O   0  0
   44.1140  -10.3820    0.0000 C   0  0
   43.4000   -9.9690    0.0000 C   0  0
   42.6850  -10.3820    0.0000 C   0  0
   41.9710   -9.9690    0.0000 C   0  0
   41.2560  -10.3820    0.0000 C   0  0
   40.5420   -9.9690    0.0000 C   0  0
   39.8270  -10.3820    0.0000 C   0  0
   39.1130   -9.9690    0.0000 C   0  0
   38.3980  -10.3820    0.0000 C   0  0
   37.6840   -9.9690    0.0000 C   0  0
   36.9690  -10.3820    0.0000 C   0  0
   36.2550   -9.9690    0.0000 C   0  0
   35.5400  -10.3820    0.0000 C   0  0
   34.8260   -9.9690    0.0000 C   0  0
   34.8260   -9.1440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/14:0)

> <Source_Id>
HMDB08854

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15527

> <Molecular_Formula>
C33H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  1  0            999 V2000
   32.6530   -5.0630    0.0000 C   0  0
   32.6530   -4.2380    0.0000 C   0  0  1  0  0  0
   31.9380   -3.8260    0.0000 C   0  0
   31.9380   -5.4760    0.0000 O   0  0
   31.2240   -4.2380    0.0000 O   0  0
   33.3680   -3.8260    0.0000 O   0  0
   31.9380   -6.3000    0.0000 P   0  0
   32.7640   -6.3000    0.0000 O   0  0
   31.1140   -6.3000    0.0000 O   0  0
   31.9380   -7.1260    0.0000 O   0  0
   31.2240   -7.5380    0.0000 C   0  0
   31.2240   -8.3630    0.0000 C   0  0
   30.5100   -8.7760    0.0000 N   0  0
   25.5080   -6.7130    0.0000 C   0  0
   24.7940   -6.3000    0.0000 C   0  0
   24.7940   -5.4760    0.0000 C   0  0
   24.0790   -5.0630    0.0000 C   0  0
   24.0790   -4.2380    0.0000 C   0  0
   24.7940   -3.8260    0.0000 C   0  0
   25.5080   -4.2380    0.0000 C   0  0
   26.2230   -3.8260    0.0000 C   0  0
   26.9370   -4.2380    0.0000 C   0  0
   27.6520   -3.8260    0.0000 C   0  0
   28.3660   -4.2380    0.0000 C   0  0
   29.0810   -3.8260    0.0000 C   0  0
   29.7950   -4.2380    0.0000 C   0  0
   30.5100   -3.8260    0.0000 C   0  0
   30.5100   -3.0000    0.0000 O   0  0
   39.0830   -1.3500    0.0000 C   0  0
   39.7980   -1.7630    0.0000 C   0  0
   39.7980   -2.5880    0.0000 C   0  0
   40.5120   -3.0000    0.0000 C   0  0
   40.5120   -3.8260    0.0000 C   0  0
   39.7980   -4.2380    0.0000 C   0  0
   39.0830   -3.8260    0.0000 C   0  0
   38.3690   -4.2380    0.0000 C   0  0
   37.6540   -3.8260    0.0000 C   0  0
   36.9400   -4.2380    0.0000 C   0  0
   36.2250   -3.8260    0.0000 C   0  0
   35.5110   -4.2380    0.0000 C   0  0
   34.7960   -3.8260    0.0000 C   0  0
   34.0820   -4.2380    0.0000 C   0  0
   34.0820   -5.0630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 42  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/14:1(9Z))

> <Source_Id>
HMDB08855

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15528

> <Molecular_Formula>
C33H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.421306

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   31.9840   -5.2430    0.0000 C   0  0
   31.9840   -4.4180    0.0000 C   0  0  1  0  0  0
   31.2690   -4.0060    0.0000 C   0  0
   31.2690   -5.6560    0.0000 O   0  0
   30.5550   -4.4180    0.0000 O   0  0
   32.6980   -4.0060    0.0000 O   0  0
   31.2690   -6.4810    0.0000 P   0  0
   32.0940   -6.4810    0.0000 O   0  0
   30.4440   -6.4810    0.0000 O   0  0
   31.2690   -7.3060    0.0000 O   0  0
   30.5550   -7.7180    0.0000 C   0  0
   30.5550   -8.5430    0.0000 C   0  0
   29.8400   -8.9560    0.0000 N   0  0
   24.8390   -6.8930    0.0000 C   0  0
   24.1240   -6.4810    0.0000 C   0  0
   24.1240   -5.6560    0.0000 C   0  0
   23.4100   -5.2430    0.0000 C   0  0
   23.4100   -4.4180    0.0000 C   0  0
   24.1240   -4.0060    0.0000 C   0  0
   24.8390   -4.4180    0.0000 C   0  0
   25.5530   -4.0060    0.0000 C   0  0
   26.2680   -4.4180    0.0000 C   0  0
   26.9820   -4.0060    0.0000 C   0  0
   27.6970   -4.4180    0.0000 C   0  0
   28.4110   -4.0060    0.0000 C   0  0
   29.1260   -4.4180    0.0000 C   0  0
   29.8400   -4.0060    0.0000 C   0  0
   29.8400   -3.1810    0.0000 O   0  0
   43.4150   -4.4180    0.0000 C   0  0
   42.7010   -4.0060    0.0000 C   0  0
   41.9860   -4.4180    0.0000 C   0  0
   41.2720   -4.0060    0.0000 C   0  0
   40.5570   -4.4180    0.0000 C   0  0
   39.8430   -4.0060    0.0000 C   0  0
   39.1280   -4.4180    0.0000 C   0  0
   38.4140   -4.0060    0.0000 C   0  0
   37.6990   -4.4180    0.0000 C   0  0
   36.9850   -4.0060    0.0000 C   0  0
   36.2700   -4.4180    0.0000 C   0  0
   35.5560   -4.0060    0.0000 C   0  0
   34.8420   -4.4180    0.0000 C   0  0
   34.1270   -4.0060    0.0000 C   0  0
   33.4120   -4.4180    0.0000 C   0  0
   33.4120   -5.2430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 43  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/15:0)

> <Source_Id>
HMDB08856

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15529

> <Molecular_Formula>
C34H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.452606

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   34.4740   -9.1680    0.0000 C   0  0
   34.4740   -9.9930    0.0000 C   0  0  1  0  0  0
   33.7590  -10.4060    0.0000 C   0  0
   35.1880   -8.7560    0.0000 O   0  0
   33.0450   -9.9930    0.0000 O   0  0
   35.1880  -10.4060    0.0000 O   0  0
   35.1880   -7.9310    0.0000 P   0  0
   34.3630   -7.9310    0.0000 O   0  0
   36.0130   -7.9310    0.0000 O   0  0
   35.1880   -7.1060    0.0000 O   0  0
   35.9030   -6.6930    0.0000 C   0  0
   35.9030   -5.8680    0.0000 C   0  0
   36.6170   -5.4560    0.0000 N   0  0
   29.4720  -11.2310    0.0000 C   0  0
   28.7580  -11.6430    0.0000 C   0  0
   28.0440  -11.2310    0.0000 C   0  0
   27.3290  -11.6430    0.0000 C   0  0
   26.6150  -11.2310    0.0000 C   0  0
   26.6150  -10.4060    0.0000 C   0  0
   27.3290   -9.9930    0.0000 C   0  0
   28.0440  -10.4060    0.0000 C   0  0
   28.7580   -9.9930    0.0000 C   0  0
   29.4720  -10.4060    0.0000 C   0  0
   30.1870   -9.9930    0.0000 C   0  0
   30.9020  -10.4060    0.0000 C   0  0
   31.6160   -9.9930    0.0000 C   0  0
   32.3300  -10.4060    0.0000 C   0  0
   32.3300  -11.2310    0.0000 O   0  0
   46.6200  -10.4060    0.0000 C   0  0
   45.9050   -9.9930    0.0000 C   0  0
   45.1910  -10.4060    0.0000 C   0  0
   44.4760   -9.9930    0.0000 C   0  0
   43.7620  -10.4060    0.0000 C   0  0
   43.0480   -9.9930    0.0000 C   0  0
   42.3330  -10.4060    0.0000 C   0  0
   41.6180   -9.9930    0.0000 C   0  0
   40.9040  -10.4060    0.0000 C   0  0
   40.1900   -9.9930    0.0000 C   0  0
   39.4750  -10.4060    0.0000 C   0  0
   38.7610   -9.9930    0.0000 C   0  0
   38.0460  -10.4060    0.0000 C   0  0
   37.3320   -9.9930    0.0000 C   0  0
   36.6170  -10.4060    0.0000 C   0  0
   35.9030   -9.9930    0.0000 C   0  0
   35.9030   -9.1680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/16:0)

> <Source_Id>
HMDB08857

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15530

> <Molecular_Formula>
C35H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   32.4590   -4.7940    0.0000 C   0  0
   32.4590   -3.9690    0.0000 C   0  0  1  0  0  0
   31.7450   -3.5570    0.0000 C   0  0
   31.7450   -5.2070    0.0000 O   0  0
   31.0300   -3.9690    0.0000 O   0  0
   33.1740   -3.5570    0.0000 O   0  0
   31.7450   -6.0320    0.0000 P   0  0
   32.5700   -6.0320    0.0000 O   0  0
   30.9200   -6.0320    0.0000 O   0  0
   31.7450   -6.8570    0.0000 O   0  0
   31.0300   -7.2690    0.0000 C   0  0
   31.0300   -8.0940    0.0000 C   0  0
   30.3160   -8.5070    0.0000 N   0  0
   25.3140   -6.4440    0.0000 C   0  0
   24.6000   -6.0320    0.0000 C   0  0
   24.6000   -5.2070    0.0000 C   0  0
   23.8850   -4.7940    0.0000 C   0  0
   23.8850   -3.9690    0.0000 C   0  0
   24.6000   -3.5570    0.0000 C   0  0
   25.3140   -3.9690    0.0000 C   0  0
   26.0290   -3.5570    0.0000 C   0  0
   26.7430   -3.9690    0.0000 C   0  0
   27.4580   -3.5570    0.0000 C   0  0
   28.1720   -3.9690    0.0000 C   0  0
   28.8870   -3.5570    0.0000 C   0  0
   29.6010   -3.9690    0.0000 C   0  0
   30.3160   -3.5570    0.0000 C   0  0
   30.3160   -2.7320    0.0000 O   0  0
   38.1750    0.1560    0.0000 C   0  0
   38.8890   -0.2570    0.0000 C   0  0
   38.8890   -1.0820    0.0000 C   0  0
   39.6040   -1.4940    0.0000 C   0  0
   39.6040   -2.3190    0.0000 C   0  0
   40.3180   -2.7320    0.0000 C   0  0
   40.3180   -3.5570    0.0000 C   0  0
   39.6040   -3.9690    0.0000 C   0  0
   38.8890   -3.5570    0.0000 C   0  0
   38.1750   -3.9690    0.0000 C   0  0
   37.4600   -3.5570    0.0000 C   0  0
   36.7460   -3.9690    0.0000 C   0  0
   36.0310   -3.5570    0.0000 C   0  0
   35.3170   -3.9690    0.0000 C   0  0
   34.6020   -3.5570    0.0000 C   0  0
   33.8880   -3.9690    0.0000 C   0  0
   33.8880   -4.7940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB08858

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15531

> <Molecular_Formula>
C35H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.452606

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   34.5350   -9.4720    0.0000 C   0  0
   34.5350  -10.2970    0.0000 C   0  0  1  0  0  0
   33.8200  -10.7100    0.0000 C   0  0
   35.2490   -9.0600    0.0000 O   0  0
   33.1060  -10.2970    0.0000 O   0  0
   35.2490  -10.7100    0.0000 O   0  0
   35.2490   -8.2350    0.0000 P   0  0
   34.4240   -8.2350    0.0000 O   0  0
   36.0740   -8.2350    0.0000 O   0  0
   35.2490   -7.4100    0.0000 O   0  0
   35.9640   -6.9970    0.0000 C   0  0
   35.9640   -6.1720    0.0000 C   0  0
   36.6780   -5.7600    0.0000 N   0  0
   29.5330  -11.5350    0.0000 C   0  0
   28.8190  -11.9470    0.0000 C   0  0
   28.1040  -11.5350    0.0000 C   0  0
   27.3900  -11.9470    0.0000 C   0  0
   26.6750  -11.5350    0.0000 C   0  0
   26.6750  -10.7100    0.0000 C   0  0
   27.3900  -10.2970    0.0000 C   0  0
   28.1040  -10.7100    0.0000 C   0  0
   28.8190  -10.2970    0.0000 C   0  0
   29.5330  -10.7100    0.0000 C   0  0
   30.2480  -10.2970    0.0000 C   0  0
   30.9620  -10.7100    0.0000 C   0  0
   31.6770  -10.2970    0.0000 C   0  0
   32.3910  -10.7100    0.0000 C   0  0
   32.3910  -11.5350    0.0000 O   0  0
   48.1100  -10.7100    0.0000 C   0  0
   47.3950  -10.2970    0.0000 C   0  0
   46.6810  -10.7100    0.0000 C   0  0
   45.9660  -10.2970    0.0000 C   0  0
   45.2520  -10.7100    0.0000 C   0  0
   44.5370  -10.2970    0.0000 C   0  0
   43.8230  -10.7100    0.0000 C   0  0
   43.1080  -10.2970    0.0000 C   0  0
   42.3940  -10.7100    0.0000 C   0  0
   41.6790  -10.2970    0.0000 C   0  0
   40.9650  -10.7100    0.0000 C   0  0
   40.2500  -10.2970    0.0000 C   0  0
   39.5360  -10.7100    0.0000 C   0  0
   38.8210  -10.2970    0.0000 C   0  0
   38.1070  -10.7100    0.0000 C   0  0
   37.3920  -10.2970    0.0000 C   0  0
   36.6780  -10.7100    0.0000 C   0  0
   35.9640  -10.2970    0.0000 C   0  0
   35.9640   -9.4720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:0)

> <Source_Id>
HMDB08859

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15532

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.5570   -4.5330    0.0000 C   0  0
   32.5570   -3.7080    0.0000 C   0  0  1  0  0  0
   31.8420   -3.2950    0.0000 C   0  0
   31.8420   -4.9450    0.0000 O   0  0
   31.1280   -3.7080    0.0000 O   0  0
   33.2710   -3.2950    0.0000 O   0  0
   31.8420   -5.7700    0.0000 P   0  0
   32.6670   -5.7700    0.0000 O   0  0
   31.0170   -5.7700    0.0000 O   0  0
   31.8420   -6.5950    0.0000 O   0  0
   31.1280   -7.0080    0.0000 C   0  0
   31.1280   -7.8330    0.0000 C   0  0
   30.4130   -8.2450    0.0000 N   0  0
   25.4120   -6.1830    0.0000 C   0  0
   24.6980   -5.7700    0.0000 C   0  0
   24.6980   -4.9450    0.0000 C   0  0
   23.9830   -4.5330    0.0000 C   0  0
   23.9830   -3.7080    0.0000 C   0  0
   24.6980   -3.2950    0.0000 C   0  0
   25.4120   -3.7080    0.0000 C   0  0
   26.1270   -3.2950    0.0000 C   0  0
   26.8410   -3.7080    0.0000 C   0  0
   27.5560   -3.2950    0.0000 C   0  0
   28.2700   -3.7080    0.0000 C   0  0
   28.9840   -3.2950    0.0000 C   0  0
   29.6990   -3.7080    0.0000 C   0  0
   30.4130   -3.2950    0.0000 C   0  0
   30.4130   -2.4700    0.0000 O   0  0
   39.7020    0.4170    0.0000 C   0  0
   40.4160    0.0050    0.0000 C   0  0
   40.4160   -0.8200    0.0000 C   0  0
   41.1300   -1.2330    0.0000 C   0  0
   41.1300   -2.0580    0.0000 C   0  0
   41.8450   -2.4700    0.0000 C   0  0
   41.8450   -3.2950    0.0000 C   0  0
   41.1300   -3.7080    0.0000 C   0  0
   40.4160   -3.2950    0.0000 C   0  0
   39.7020   -3.7080    0.0000 C   0  0
   38.9870   -3.2950    0.0000 C   0  0
   38.2730   -3.7080    0.0000 C   0  0
   37.5580   -3.2950    0.0000 C   0  0
   36.8440   -3.7080    0.0000 C   0  0
   36.1290   -3.2950    0.0000 C   0  0
   35.4150   -3.7080    0.0000 C   0  0
   34.7000   -3.2950    0.0000 C   0  0
   33.9860   -3.7080    0.0000 C   0  0
   33.9860   -4.5330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB08860

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15533

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.1700   -4.5180    0.0000 C   0  0
   32.1700   -3.6930    0.0000 C   0  0  1  0  0  0
   31.4560   -3.2800    0.0000 C   0  0
   31.4560   -4.9300    0.0000 O   0  0
   30.7410   -3.6930    0.0000 O   0  0
   32.8850   -3.2800    0.0000 O   0  0
   31.4560   -5.7550    0.0000 P   0  0
   32.2810   -5.7550    0.0000 O   0  0
   30.6310   -5.7550    0.0000 O   0  0
   31.4560   -6.5800    0.0000 O   0  0
   30.7410   -6.9930    0.0000 C   0  0
   30.7410   -7.8180    0.0000 C   0  0
   30.0270   -8.2300    0.0000 N   0  0
   25.0250   -6.1680    0.0000 C   0  0
   24.3110   -5.7550    0.0000 C   0  0
   24.3110   -4.9300    0.0000 C   0  0
   23.5960   -4.5180    0.0000 C   0  0
   23.5960   -3.6930    0.0000 C   0  0
   24.3110   -3.2800    0.0000 C   0  0
   25.0250   -3.6930    0.0000 C   0  0
   25.7400   -3.2800    0.0000 C   0  0
   26.4540   -3.6930    0.0000 C   0  0
   27.1690   -3.2800    0.0000 C   0  0
   27.8830   -3.6930    0.0000 C   0  0
   28.5980   -3.2800    0.0000 C   0  0
   29.3120   -3.6930    0.0000 C   0  0
   30.0270   -3.2800    0.0000 C   0  0
   30.0270   -2.4550    0.0000 O   0  0
   37.1710    1.6700    0.0000 C   0  0
   37.8860    1.2570    0.0000 C   0  0
   37.8860    0.4320    0.0000 C   0  0
   38.6000    0.0200    0.0000 C   0  0
   38.6000   -0.8050    0.0000 C   0  0
   39.3150   -1.2180    0.0000 C   0  0
   39.3150   -2.0430    0.0000 C   0  0
   40.0290   -2.4550    0.0000 C   0  0
   40.0290   -3.2800    0.0000 C   0  0
   39.3150   -3.6930    0.0000 C   0  0
   38.6000   -3.2800    0.0000 C   0  0
   37.8860   -3.6930    0.0000 C   0  0
   37.1710   -3.2800    0.0000 C   0  0
   36.4570   -3.6930    0.0000 C   0  0
   35.7420   -3.2800    0.0000 C   0  0
   35.0280   -3.6930    0.0000 C   0  0
   34.3140   -3.2800    0.0000 C   0  0
   33.5990   -3.6930    0.0000 C   0  0
   33.5990   -4.5180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB08861

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15534

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.3510   -4.5920    0.0000 C   0  0
   32.3510   -3.7670    0.0000 C   0  0  1  0  0  0
   31.6360   -3.3550    0.0000 C   0  0
   31.6360   -5.0050    0.0000 O   0  0
   30.9220   -3.7670    0.0000 O   0  0
   33.0650   -3.3550    0.0000 O   0  0
   31.6360   -5.8300    0.0000 P   0  0
   32.4610   -5.8300    0.0000 O   0  0
   30.8110   -5.8300    0.0000 O   0  0
   31.6360   -6.6550    0.0000 O   0  0
   30.9220   -7.0670    0.0000 C   0  0
   30.9220   -7.8920    0.0000 C   0  0
   30.2070   -8.3050    0.0000 N   0  0
   25.2060   -6.2420    0.0000 C   0  0
   24.4910   -5.8300    0.0000 C   0  0
   24.4910   -5.0050    0.0000 C   0  0
   23.7770   -4.5920    0.0000 C   0  0
   23.7770   -3.7670    0.0000 C   0  0
   24.4910   -3.3550    0.0000 C   0  0
   25.2060   -3.7670    0.0000 C   0  0
   25.9200   -3.3550    0.0000 C   0  0
   26.6350   -3.7670    0.0000 C   0  0
   27.3490   -3.3550    0.0000 C   0  0
   28.0640   -3.7670    0.0000 C   0  0
   28.7780   -3.3550    0.0000 C   0  0
   29.4930   -3.7670    0.0000 C   0  0
   30.2070   -3.3550    0.0000 C   0  0
   30.2070   -2.5300    0.0000 O   0  0
   37.3520   -0.8800    0.0000 C   0  0
   38.0660   -1.2920    0.0000 C   0  0
   38.7810   -0.8800    0.0000 C   0  0
   39.4950   -1.2920    0.0000 C   0  0
   40.2100   -0.8800    0.0000 C   0  0
   40.9240   -1.2920    0.0000 C   0  0
   40.9240   -2.1170    0.0000 C   0  0
   40.2100   -2.5300    0.0000 C   0  0
   40.2100   -3.3550    0.0000 C   0  0
   39.4950   -3.7670    0.0000 C   0  0
   38.7810   -3.3550    0.0000 C   0  0
   38.0660   -3.7670    0.0000 C   0  0
   37.3520   -3.3550    0.0000 C   0  0
   36.6370   -3.7670    0.0000 C   0  0
   35.9230   -3.3550    0.0000 C   0  0
   35.2080   -3.7670    0.0000 C   0  0
   34.4940   -3.3550    0.0000 C   0  0
   33.7800   -3.7670    0.0000 C   0  0
   33.7800   -4.5920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08862

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15535

> <Molecular_Formula>
C37H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.7870   -8.4070    0.0000 C   0  0
   33.7870   -9.2320    0.0000 C   0  0  1  0  0  0
   33.0720   -9.6440    0.0000 C   0  0
   34.5010   -7.9940    0.0000 O   0  0
   32.3580   -9.2320    0.0000 O   0  0
   34.5010   -9.6440    0.0000 O   0  0
   34.5010   -7.1700    0.0000 P   0  0
   33.6760   -7.1700    0.0000 O   0  0
   35.3260   -7.1700    0.0000 O   0  0
   34.5010   -6.3440    0.0000 O   0  0
   35.2160   -5.9320    0.0000 C   0  0
   35.2160   -5.1070    0.0000 C   0  0
   35.9300   -4.6940    0.0000 N   0  0
   28.7860  -10.4700    0.0000 C   0  0
   28.0710  -10.8820    0.0000 C   0  0
   27.3570  -10.4700    0.0000 C   0  0
   26.6420  -10.8820    0.0000 C   0  0
   25.9280  -10.4700    0.0000 C   0  0
   25.9280   -9.6440    0.0000 C   0  0
   26.6420   -9.2320    0.0000 C   0  0
   27.3570   -9.6440    0.0000 C   0  0
   28.0710   -9.2320    0.0000 C   0  0
   28.7860   -9.6440    0.0000 C   0  0
   29.5000   -9.2320    0.0000 C   0  0
   30.2150   -9.6440    0.0000 C   0  0
   30.9290   -9.2320    0.0000 C   0  0
   31.6440   -9.6440    0.0000 C   0  0
   31.6440  -10.4700    0.0000 O   0  0
   36.6450   -8.4070    0.0000 C   0  0
   37.3590   -7.9940    0.0000 C   0  0
   37.3590   -7.1700    0.0000 C   0  0
   38.0740   -6.7570    0.0000 C   0  0
   38.0740   -5.9320    0.0000 C   0  0
   38.7880   -5.5200    0.0000 C   0  0
   39.5030   -5.9320    0.0000 C   0  0
   39.5030   -6.7570    0.0000 C   0  0
   40.2170   -7.1700    0.0000 C   0  0
   40.2170   -7.9940    0.0000 C   0  0
   39.5030   -8.4070    0.0000 C   0  0
   39.5030   -9.2320    0.0000 C   0  0
   38.7880   -9.6440    0.0000 C   0  0
   38.0740   -9.2320    0.0000 C   0  0
   37.3590   -9.6440    0.0000 C   0  0
   36.6450   -9.2320    0.0000 C   0  0
   35.9300   -9.6440    0.0000 C   0  0
   35.2160   -9.2320    0.0000 C   0  0
   35.2160   -8.4070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08863

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15536

> <Molecular_Formula>
C37H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.452606

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.3510   -4.4820    0.0000 C   0  0
   32.3510   -3.6570    0.0000 C   0  0  1  0  0  0
   31.6360   -3.2440    0.0000 C   0  0
   31.6360   -4.8940    0.0000 O   0  0
   30.9220   -3.6570    0.0000 O   0  0
   33.0650   -3.2440    0.0000 O   0  0
   31.6360   -5.7190    0.0000 P   0  0
   32.4610   -5.7190    0.0000 O   0  0
   30.8110   -5.7190    0.0000 O   0  0
   31.6360   -6.5440    0.0000 O   0  0
   30.9220   -6.9570    0.0000 C   0  0
   30.9220   -7.7820    0.0000 C   0  0
   30.2070   -8.1940    0.0000 N   0  0
   25.2060   -6.1320    0.0000 C   0  0
   24.4910   -5.7190    0.0000 C   0  0
   24.4910   -4.8940    0.0000 C   0  0
   23.7770   -4.4820    0.0000 C   0  0
   23.7770   -3.6570    0.0000 C   0  0
   24.4910   -3.2440    0.0000 C   0  0
   25.2060   -3.6570    0.0000 C   0  0
   25.9200   -3.2440    0.0000 C   0  0
   26.6350   -3.6570    0.0000 C   0  0
   27.3490   -3.2440    0.0000 C   0  0
   28.0640   -3.6570    0.0000 C   0  0
   28.7780   -3.2440    0.0000 C   0  0
   29.4930   -3.6570    0.0000 C   0  0
   30.2070   -3.2440    0.0000 C   0  0
   30.2070   -2.4190    0.0000 O   0  0
   38.0660    0.4680    0.0000 C   0  0
   38.7810    0.0560    0.0000 C   0  0
   39.4950    0.4680    0.0000 C   0  0
   40.2100    0.0560    0.0000 C   0  0
   40.2100   -0.7690    0.0000 C   0  0
   40.9240   -1.1820    0.0000 C   0  0
   40.9240   -2.0070    0.0000 C   0  0
   40.2100   -2.4190    0.0000 C   0  0
   40.2100   -3.2440    0.0000 C   0  0
   39.4950   -3.6570    0.0000 C   0  0
   38.7810   -3.2440    0.0000 C   0  0
   38.0660   -3.6570    0.0000 C   0  0
   37.3520   -3.2440    0.0000 C   0  0
   36.6370   -3.6570    0.0000 C   0  0
   35.9230   -3.2440    0.0000 C   0  0
   35.2080   -3.6570    0.0000 C   0  0
   34.4940   -3.2440    0.0000 C   0  0
   33.7800   -3.6570    0.0000 C   0  0
   33.7800   -4.4820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08864

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15537

> <Molecular_Formula>
C37H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.452606

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.7870   -8.2790    0.0000 C   0  0
   33.7870   -9.1040    0.0000 C   0  0  1  0  0  0
   33.0720   -9.5170    0.0000 C   0  0
   34.5010   -7.8670    0.0000 O   0  0
   32.3580   -9.1040    0.0000 O   0  0
   34.5010   -9.5170    0.0000 O   0  0
   34.5010   -7.0420    0.0000 P   0  0
   33.6760   -7.0420    0.0000 O   0  0
   35.3260   -7.0420    0.0000 O   0  0
   34.5010   -6.2170    0.0000 O   0  0
   35.2160   -5.8040    0.0000 C   0  0
   35.2160   -4.9790    0.0000 C   0  0
   35.9300   -4.5670    0.0000 N   0  0
   28.7860  -10.3420    0.0000 C   0  0
   28.0710  -10.7540    0.0000 C   0  0
   27.3570  -10.3420    0.0000 C   0  0
   26.6420  -10.7540    0.0000 C   0  0
   25.9280  -10.3420    0.0000 C   0  0
   25.9280   -9.5170    0.0000 C   0  0
   26.6420   -9.1040    0.0000 C   0  0
   27.3570   -9.5170    0.0000 C   0  0
   28.0710   -9.1040    0.0000 C   0  0
   28.7860   -9.5170    0.0000 C   0  0
   29.5000   -9.1040    0.0000 C   0  0
   30.2150   -9.5170    0.0000 C   0  0
   30.9290   -9.1040    0.0000 C   0  0
   31.6440   -9.5170    0.0000 C   0  0
   31.6440  -10.3420    0.0000 O   0  0
   35.9300   -7.0420    0.0000 C   0  0
   36.6450   -6.6290    0.0000 C   0  0
   36.6450   -5.8040    0.0000 C   0  0
   37.3590   -5.3920    0.0000 C   0  0
   38.0740   -5.8040    0.0000 C   0  0
   38.7880   -5.3920    0.0000 C   0  0
   39.5030   -5.8040    0.0000 C   0  0
   39.5030   -6.6290    0.0000 C   0  0
   40.2170   -7.0420    0.0000 C   0  0
   40.2170   -7.8670    0.0000 C   0  0
   39.5030   -8.2790    0.0000 C   0  0
   39.5030   -9.1040    0.0000 C   0  0
   38.7880   -9.5170    0.0000 C   0  0
   38.0740   -9.1040    0.0000 C   0  0
   37.3590   -9.5170    0.0000 C   0  0
   36.6450   -9.1040    0.0000 C   0  0
   35.9300   -9.5170    0.0000 C   0  0
   35.2160   -9.1040    0.0000 C   0  0
   35.2160   -8.2790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08865

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15538

> <Molecular_Formula>
C37H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.436956

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   34.5830   -9.7810    0.0000 C   0  0
   34.5830  -10.6060    0.0000 C   0  0  1  0  0  0
   33.8680  -11.0180    0.0000 C   0  0
   35.2970   -9.3680    0.0000 O   0  0
   33.1540  -10.6060    0.0000 O   0  0
   35.2970  -11.0180    0.0000 O   0  0
   35.2970   -8.5430    0.0000 P   0  0
   34.4720   -8.5430    0.0000 O   0  0
   36.1220   -8.5430    0.0000 O   0  0
   35.2970   -7.7180    0.0000 O   0  0
   36.0120   -7.3060    0.0000 C   0  0
   36.0120   -6.4810    0.0000 C   0  0
   36.7260   -6.0680    0.0000 N   0  0
   29.5820  -11.8430    0.0000 C   0  0
   28.8670  -12.2560    0.0000 C   0  0
   28.1530  -11.8430    0.0000 C   0  0
   27.4380  -12.2560    0.0000 C   0  0
   26.7240  -11.8430    0.0000 C   0  0
   26.7240  -11.0180    0.0000 C   0  0
   27.4380  -10.6060    0.0000 C   0  0
   28.1530  -11.0180    0.0000 C   0  0
   28.8670  -10.6060    0.0000 C   0  0
   29.5820  -11.0180    0.0000 C   0  0
   30.2960  -10.6060    0.0000 C   0  0
   31.0100  -11.0180    0.0000 C   0  0
   31.7250  -10.6060    0.0000 C   0  0
   32.4400  -11.0180    0.0000 C   0  0
   32.4400  -11.8430    0.0000 O   0  0
   49.5870  -11.0180    0.0000 C   0  0
   48.8720  -10.6060    0.0000 C   0  0
   48.1580  -11.0180    0.0000 C   0  0
   47.4430  -10.6060    0.0000 C   0  0
   46.7290  -11.0180    0.0000 C   0  0
   46.0140  -10.6060    0.0000 C   0  0
   45.3000  -11.0180    0.0000 C   0  0
   44.5860  -10.6060    0.0000 C   0  0
   43.8710  -11.0180    0.0000 C   0  0
   43.1570  -10.6060    0.0000 C   0  0
   42.4420  -11.0180    0.0000 C   0  0
   41.7280  -10.6060    0.0000 C   0  0
   41.0130  -11.0180    0.0000 C   0  0
   40.2990  -10.6060    0.0000 C   0  0
   39.5840  -11.0180    0.0000 C   0  0
   38.8700  -10.6060    0.0000 C   0  0
   38.1550  -11.0180    0.0000 C   0  0
   37.4410  -10.6060    0.0000 C   0  0
   36.7260  -11.0180    0.0000 C   0  0
   36.0120  -10.6060    0.0000 C   0  0
   36.0120   -9.7810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:0)

> <Source_Id>
HMDB08866

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15539

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   32.2680   -4.2490    0.0000 C   0  0
   32.2680   -3.4240    0.0000 C   0  0  1  0  0  0
   31.5540   -3.0120    0.0000 C   0  0
   31.5540   -4.6620    0.0000 O   0  0
   30.8390   -3.4240    0.0000 O   0  0
   32.9820   -3.0120    0.0000 O   0  0
   31.5540   -5.4870    0.0000 P   0  0
   32.3790   -5.4870    0.0000 O   0  0
   30.7280   -5.4870    0.0000 O   0  0
   31.5540   -6.3120    0.0000 O   0  0
   30.8390   -6.7240    0.0000 C   0  0
   30.8390   -7.5490    0.0000 C   0  0
   30.1240   -7.9620    0.0000 N   0  0
   25.1230   -5.8990    0.0000 C   0  0
   24.4090   -5.4870    0.0000 C   0  0
   24.4090   -4.6620    0.0000 C   0  0
   23.6940   -4.2490    0.0000 C   0  0
   23.6940   -3.4240    0.0000 C   0  0
   24.4090   -3.0120    0.0000 C   0  0
   25.1230   -3.4240    0.0000 C   0  0
   25.8380   -3.0120    0.0000 C   0  0
   26.5520   -3.4240    0.0000 C   0  0
   27.2670   -3.0120    0.0000 C   0  0
   27.9810   -3.4240    0.0000 C   0  0
   28.6960   -3.0120    0.0000 C   0  0
   29.4100   -3.4240    0.0000 C   0  0
   30.1240   -3.0120    0.0000 C   0  0
   30.1240   -2.1870    0.0000 O   0  0
   38.6980    1.9380    0.0000 C   0  0
   39.4130    1.5260    0.0000 C   0  0
   39.4130    0.7010    0.0000 C   0  0
   40.1270    0.2880    0.0000 C   0  0
   40.1270   -0.5370    0.0000 C   0  0
   40.8420   -0.9490    0.0000 C   0  0
   40.8420   -1.7740    0.0000 C   0  0
   41.5560   -2.1870    0.0000 C   0  0
   41.5560   -3.0120    0.0000 C   0  0
   40.8420   -3.4240    0.0000 C   0  0
   40.1270   -3.0120    0.0000 C   0  0
   39.4130   -3.4240    0.0000 C   0  0
   38.6980   -3.0120    0.0000 C   0  0
   37.9840   -3.4240    0.0000 C   0  0
   37.2690   -3.0120    0.0000 C   0  0
   36.5550   -3.4240    0.0000 C   0  0
   35.8400   -3.0120    0.0000 C   0  0
   35.1260   -3.4240    0.0000 C   0  0
   34.4110   -3.0120    0.0000 C   0  0
   33.6970   -3.4240    0.0000 C   0  0
   33.6970   -4.2490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB08867

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15540

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   32.4410   -4.3210    0.0000 C   0  0
   32.4410   -3.4960    0.0000 C   0  0  1  0  0  0
   31.7270   -3.0830    0.0000 C   0  0
   31.7270   -4.7330    0.0000 O   0  0
   31.0120   -3.4960    0.0000 O   0  0
   33.1560   -3.0830    0.0000 O   0  0
   31.7270   -5.5580    0.0000 P   0  0
   32.5520   -5.5580    0.0000 O   0  0
   30.9020   -5.5580    0.0000 O   0  0
   31.7270   -6.3830    0.0000 O   0  0
   31.0120   -6.7960    0.0000 C   0  0
   31.0120   -7.6210    0.0000 C   0  0
   30.2980   -8.0330    0.0000 N   0  0
   25.2960   -5.9710    0.0000 C   0  0
   24.5820   -5.5580    0.0000 C   0  0
   24.5820   -4.7330    0.0000 C   0  0
   23.8680   -4.3210    0.0000 C   0  0
   23.8680   -3.4960    0.0000 C   0  0
   24.5820   -3.0830    0.0000 C   0  0
   25.2960   -3.4960    0.0000 C   0  0
   26.0110   -3.0830    0.0000 C   0  0
   26.7250   -3.4960    0.0000 C   0  0
   27.4400   -3.0830    0.0000 C   0  0
   28.1540   -3.4960    0.0000 C   0  0
   28.8690   -3.0830    0.0000 C   0  0
   29.5830   -3.4960    0.0000 C   0  0
   30.2980   -3.0830    0.0000 C   0  0
   30.2980   -2.2580    0.0000 O   0  0
   38.8710   -0.6080    0.0000 C   0  0
   39.5860   -1.0210    0.0000 C   0  0
   40.3000   -0.6080    0.0000 C   0  0
   41.0150   -1.0210    0.0000 C   0  0
   41.7290   -0.6080    0.0000 C   0  0
   42.4440   -1.0210    0.0000 C   0  0
   42.4440   -1.8460    0.0000 C   0  0
   41.7290   -2.2580    0.0000 C   0  0
   41.7290   -3.0830    0.0000 C   0  0
   41.0150   -3.4960    0.0000 C   0  0
   40.3000   -3.0830    0.0000 C   0  0
   39.5860   -3.4960    0.0000 C   0  0
   38.8710   -3.0830    0.0000 C   0  0
   38.1570   -3.4960    0.0000 C   0  0
   37.4420   -3.0830    0.0000 C   0  0
   36.7280   -3.4960    0.0000 C   0  0
   36.0140   -3.0830    0.0000 C   0  0
   35.2990   -3.4960    0.0000 C   0  0
   34.5850   -3.0830    0.0000 C   0  0
   33.8700   -3.4960    0.0000 C   0  0
   33.8700   -4.3210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08868

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15541

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   21.1170   -7.9470    0.0000 C   0  0
   20.3740   -8.3070    0.0000 C   0  0  1  0  0  0
   19.6910   -7.8440    0.0000 C   0  0
   21.8000   -8.4100    0.0000 O   0  0
   18.9490   -8.2040    0.0000 O   0  0
   20.3150   -9.1300    0.0000 O   0  0
   22.5420   -8.0500    0.0000 P   0  0
   22.9020   -8.7920    0.0000 O   0  0
   22.1820   -7.3080    0.0000 O   0  0
   23.2840   -7.6900    0.0000 O   0  0
   23.9670   -8.1530    0.0000 C   0  0
   24.7100   -7.7930    0.0000 C   0  0
   25.3920   -8.2560    0.0000 N   0  0
   13.0700  -10.2610    0.0000 C   0  0
   12.3870   -9.7980    0.0000 C   0  0
   12.4460   -8.9760    0.0000 C   0  0
   11.7640   -8.5130    0.0000 C   0  0
   11.8230   -7.6900    0.0000 C   0  0
   12.5650   -7.3300    0.0000 C   0  0
   13.2480   -7.7930    0.0000 C   0  0
   13.9900   -7.4330    0.0000 C   0  0
   14.6730   -7.8960    0.0000 C   0  0
   15.4160   -7.5360    0.0000 C   0  0
   16.0990   -7.9980    0.0000 C   0  0
   16.8410   -7.6380    0.0000 C   0  0
   17.5240   -8.1010    0.0000 C   0  0
   18.2660   -7.7410    0.0000 C   0  0
   18.3260   -6.9180    0.0000 O   0  0
   26.4610  -13.2960    0.0000 C   0  0
   25.7190  -13.6560    0.0000 C   0  0
   25.0360  -13.1930    0.0000 C   0  0
   24.2940  -13.5530    0.0000 C   0  0
   23.6110  -13.0900    0.0000 C   0  0
   22.8680  -13.4500    0.0000 C   0  0
   22.1860  -12.9870    0.0000 C   0  0
   21.4430  -13.3470    0.0000 C   0  0
   21.3840  -14.1700    0.0000 C   0  0
   20.6420  -14.5300    0.0000 C   0  0
   19.9590  -14.0670    0.0000 C   0  0
   19.2160  -14.4270    0.0000 C   0  0
   18.5330  -13.9640    0.0000 C   0  0
   18.5930  -13.1410    0.0000 C   0  0
   17.9100  -12.6780    0.0000 C   0  0
   17.9690  -11.8560    0.0000 C   0  0
   18.7120  -11.4960    0.0000 C   0  0
   18.7710  -10.6730    0.0000 C   0  0
   19.5130  -10.3130    0.0000 C   0  0
   19.5730   -9.4900    0.0000 C   0  0
   18.8900   -9.0270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08869

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15542

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.8650   -8.7580    0.0000 C   0  0
   33.8650   -9.5830    0.0000 C   0  0  1  0  0  0
   33.1510   -9.9950    0.0000 C   0  0
   34.5800   -8.3450    0.0000 O   0  0
   32.4360   -9.5830    0.0000 O   0  0
   34.5800   -9.9950    0.0000 O   0  0
   34.5800   -7.5200    0.0000 P   0  0
   33.7550   -7.5200    0.0000 O   0  0
   35.4050   -7.5200    0.0000 O   0  0
   34.5800   -6.6950    0.0000 O   0  0
   35.2940   -6.2830    0.0000 C   0  0
   35.2940   -5.4580    0.0000 C   0  0
   36.0090   -5.0450    0.0000 N   0  0
   28.8640  -10.8200    0.0000 C   0  0
   28.1490  -11.2330    0.0000 C   0  0
   27.4350  -10.8200    0.0000 C   0  0
   26.7200  -11.2330    0.0000 C   0  0
   26.0060  -10.8200    0.0000 C   0  0
   26.0060   -9.9950    0.0000 C   0  0
   26.7200   -9.5830    0.0000 C   0  0
   27.4350   -9.9950    0.0000 C   0  0
   28.1490   -9.5830    0.0000 C   0  0
   28.8640   -9.9950    0.0000 C   0  0
   29.5780   -9.5830    0.0000 C   0  0
   30.2930   -9.9950    0.0000 C   0  0
   31.0070   -9.5830    0.0000 C   0  0
   31.7220   -9.9950    0.0000 C   0  0
   31.7220  -10.8200    0.0000 O   0  0
   38.1520   -8.7580    0.0000 C   0  0
   38.8660   -8.3450    0.0000 C   0  0
   38.8660   -7.5200    0.0000 C   0  0
   39.5810   -7.1080    0.0000 C   0  0
   39.5810   -6.2830    0.0000 C   0  0
   40.2950   -5.8700    0.0000 C   0  0
   41.0100   -6.2830    0.0000 C   0  0
   41.0100   -7.1080    0.0000 C   0  0
   41.7240   -7.5200    0.0000 C   0  0
   41.7240   -8.3450    0.0000 C   0  0
   41.0100   -8.7580    0.0000 C   0  0
   41.0100   -9.5830    0.0000 C   0  0
   40.2950   -9.9950    0.0000 C   0  0
   39.5810   -9.5830    0.0000 C   0  0
   38.8660   -9.9950    0.0000 C   0  0
   38.1520   -9.5830    0.0000 C   0  0
   37.4380   -9.9950    0.0000 C   0  0
   36.7230   -9.5830    0.0000 C   0  0
   36.0090   -9.9950    0.0000 C   0  0
   35.2940   -9.5830    0.0000 C   0  0
   35.2940   -8.7580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08870

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15543

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   21.6120   -7.8040    0.0000 C   0  0
   20.8690   -8.1640    0.0000 C   0  0  1  0  0  0
   20.1860   -7.7010    0.0000 C   0  0
   22.2950   -8.2670    0.0000 O   0  0
   19.4440   -8.0610    0.0000 O   0  0
   20.8100   -8.9870    0.0000 O   0  0
   23.0370   -7.9070    0.0000 P   0  0
   23.3970   -8.6490    0.0000 O   0  0
   22.6770   -7.1650    0.0000 O   0  0
   23.7790   -7.5470    0.0000 O   0  0
   24.4620   -8.0100    0.0000 C   0  0
   25.2040   -7.6500    0.0000 C   0  0
   25.8870   -8.1130    0.0000 N   0  0
   13.5650  -10.1180    0.0000 C   0  0
   12.8820   -9.6560    0.0000 C   0  0
   12.9420   -8.8330    0.0000 C   0  0
   12.2590   -8.3700    0.0000 C   0  0
   12.3180   -7.5470    0.0000 C   0  0
   13.0600   -7.1870    0.0000 C   0  0
   13.7430   -7.6500    0.0000 C   0  0
   14.4860   -7.2900    0.0000 C   0  0
   15.1680   -7.7530    0.0000 C   0  0
   15.9110   -7.3930    0.0000 C   0  0
   16.5940   -7.8560    0.0000 C   0  0
   17.3360   -7.4960    0.0000 C   0  0
   18.0190   -7.9580    0.0000 C   0  0
   18.7610   -7.5980    0.0000 C   0  0
   18.8210   -6.7760    0.0000 O   0  0
   19.8300  -12.6380    0.0000 C   0  0
   19.8900  -11.8160    0.0000 C   0  0
   20.6320  -11.4560    0.0000 C   0  0
   21.3150  -11.9180    0.0000 C   0  0
   22.0570  -11.5580    0.0000 C   0  0
   22.7400  -12.0210    0.0000 C   0  0
   22.6810  -12.8440    0.0000 C   0  0
   21.9380  -13.2040    0.0000 C   0  0
   21.8790  -14.0270    0.0000 C   0  0
   21.1370  -14.3870    0.0000 C   0  0
   20.4540  -13.9240    0.0000 C   0  0
   19.7110  -14.2840    0.0000 C   0  0
   19.0280  -13.8210    0.0000 C   0  0
   19.0880  -12.9980    0.0000 C   0  0
   18.4050  -12.5360    0.0000 C   0  0
   18.4640  -11.7130    0.0000 C   0  0
   19.2070  -11.3530    0.0000 C   0  0
   19.2660  -10.5300    0.0000 C   0  0
   20.0080  -10.1700    0.0000 C   0  0
   20.0680   -9.3470    0.0000 C   0  0
   19.3850   -8.8840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08871

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15544

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.8650   -8.6350    0.0000 C   0  0
   33.8650   -9.4600    0.0000 C   0  0  1  0  0  0
   33.1510   -9.8730    0.0000 C   0  0
   34.5800   -8.2230    0.0000 O   0  0
   32.4360   -9.4600    0.0000 O   0  0
   34.5800   -9.8730    0.0000 O   0  0
   34.5800   -7.3980    0.0000 P   0  0
   33.7550   -7.3980    0.0000 O   0  0
   35.4050   -7.3980    0.0000 O   0  0
   34.5800   -6.5730    0.0000 O   0  0
   35.2940   -6.1600    0.0000 C   0  0
   35.2940   -5.3350    0.0000 C   0  0
   36.0090   -4.9230    0.0000 N   0  0
   28.8640  -10.6980    0.0000 C   0  0
   28.1490  -11.1100    0.0000 C   0  0
   27.4350  -10.6980    0.0000 C   0  0
   26.7200  -11.1100    0.0000 C   0  0
   26.0060  -10.6980    0.0000 C   0  0
   26.0060   -9.8730    0.0000 C   0  0
   26.7200   -9.4600    0.0000 C   0  0
   27.4350   -9.8730    0.0000 C   0  0
   28.1490   -9.4600    0.0000 C   0  0
   28.8640   -9.8730    0.0000 C   0  0
   29.5780   -9.4600    0.0000 C   0  0
   30.2930   -9.8730    0.0000 C   0  0
   31.0070   -9.4600    0.0000 C   0  0
   31.7220   -9.8730    0.0000 C   0  0
   31.7220  -10.6980    0.0000 O   0  0
   37.4380   -7.3980    0.0000 C   0  0
   38.1520   -6.9850    0.0000 C   0  0
   38.1520   -6.1600    0.0000 C   0  0
   38.8660   -5.7480    0.0000 C   0  0
   39.5810   -6.1600    0.0000 C   0  0
   40.2950   -5.7480    0.0000 C   0  0
   41.0100   -6.1600    0.0000 C   0  0
   41.0100   -6.9850    0.0000 C   0  0
   41.7240   -7.3980    0.0000 C   0  0
   41.7240   -8.2230    0.0000 C   0  0
   41.0100   -8.6350    0.0000 C   0  0
   41.0100   -9.4600    0.0000 C   0  0
   40.2950   -9.8730    0.0000 C   0  0
   39.5810   -9.4600    0.0000 C   0  0
   38.8660   -9.8730    0.0000 C   0  0
   38.1520   -9.4600    0.0000 C   0  0
   37.4380   -9.8730    0.0000 C   0  0
   36.7230   -9.4600    0.0000 C   0  0
   36.0090   -9.8730    0.0000 C   0  0
   35.2940   -9.4600    0.0000 C   0  0
   35.2940   -8.6350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08872

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15545

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   21.6120   -7.9270    0.0000 C   0  0
   20.8690   -8.2870    0.0000 C   0  0  1  0  0  0
   20.1860   -7.8240    0.0000 C   0  0
   22.2950   -8.3900    0.0000 O   0  0
   19.4440   -8.1840    0.0000 O   0  0
   20.8100   -9.1100    0.0000 O   0  0
   23.0370   -8.0300    0.0000 P   0  0
   23.3970   -8.7720    0.0000 O   0  0
   22.6770   -7.2870    0.0000 O   0  0
   23.7790   -7.6700    0.0000 O   0  0
   24.4620   -8.1320    0.0000 C   0  0
   25.2040   -7.7720    0.0000 C   0  0
   25.8870   -8.2350    0.0000 N   0  0
   13.5650  -10.2410    0.0000 C   0  0
   12.8820   -9.7780    0.0000 C   0  0
   12.9420   -8.9550    0.0000 C   0  0
   12.2590   -8.4920    0.0000 C   0  0
   12.3180   -7.6700    0.0000 C   0  0
   13.0600   -7.3100    0.0000 C   0  0
   13.7430   -7.7720    0.0000 C   0  0
   14.4860   -7.4120    0.0000 C   0  0
   15.1680   -7.8750    0.0000 C   0  0
   15.9110   -7.5150    0.0000 C   0  0
   16.5940   -7.9780    0.0000 C   0  0
   17.3360   -7.6180    0.0000 C   0  0
   18.0190   -8.0810    0.0000 C   0  0
   18.7610   -7.7210    0.0000 C   0  0
   18.8210   -6.8980    0.0000 O   0  0
   20.6320  -11.5780    0.0000 C   0  0
   20.6910  -10.7550    0.0000 C   0  0
   21.4340  -10.3950    0.0000 C   0  0
   22.1160  -10.8580    0.0000 C   0  0
   22.0570  -11.6810    0.0000 C   0  0
   22.7400  -12.1440    0.0000 C   0  0
   22.6810  -12.9670    0.0000 C   0  0
   21.9380  -13.3270    0.0000 C   0  0
   21.8790  -14.1500    0.0000 C   0  0
   21.1370  -14.5100    0.0000 C   0  0
   20.4540  -14.0470    0.0000 C   0  0
   19.7110  -14.4070    0.0000 C   0  0
   19.0280  -13.9440    0.0000 C   0  0
   19.0880  -13.1210    0.0000 C   0  0
   18.4050  -12.6580    0.0000 C   0  0
   18.4640  -11.8350    0.0000 C   0  0
   19.2070  -11.4750    0.0000 C   0  0
   19.2660  -10.6520    0.0000 C   0  0
   20.0080  -10.2920    0.0000 C   0  0
   20.0680   -9.4700    0.0000 C   0  0
   19.3850   -9.0070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08873

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15546

> <Molecular_Formula>
C39H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.452606

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.6200  -10.0930    0.0000 C   0  0
   34.6200  -10.9180    0.0000 C   0  0  1  0  0  0
   33.9060  -11.3300    0.0000 C   0  0
   35.3350   -9.6800    0.0000 O   0  0
   33.1910  -10.9180    0.0000 O   0  0
   35.3350  -11.3300    0.0000 O   0  0
   35.3350   -8.8550    0.0000 P   0  0
   34.5100   -8.8550    0.0000 O   0  0
   36.1600   -8.8550    0.0000 O   0  0
   35.3350   -8.0300    0.0000 O   0  0
   36.0490   -7.6180    0.0000 C   0  0
   36.0490   -6.7930    0.0000 C   0  0
   36.7640   -6.3800    0.0000 N   0  0
   29.6190  -12.1550    0.0000 C   0  0
   28.9040  -12.5680    0.0000 C   0  0
   28.1900  -12.1550    0.0000 C   0  0
   27.4750  -12.5680    0.0000 C   0  0
   26.7610  -12.1550    0.0000 C   0  0
   26.7610  -11.3300    0.0000 C   0  0
   27.4750  -10.9180    0.0000 C   0  0
   28.1900  -11.3300    0.0000 C   0  0
   28.9040  -10.9180    0.0000 C   0  0
   29.6190  -11.3300    0.0000 C   0  0
   30.3330  -10.9180    0.0000 C   0  0
   31.0480  -11.3300    0.0000 C   0  0
   31.7620  -10.9180    0.0000 C   0  0
   32.4770  -11.3300    0.0000 C   0  0
   32.4770  -12.1550    0.0000 O   0  0
   51.0530  -11.3300    0.0000 C   0  0
   50.3380  -10.9180    0.0000 C   0  0
   49.6240  -11.3300    0.0000 C   0  0
   48.9100  -10.9180    0.0000 C   0  0
   48.1950  -11.3300    0.0000 C   0  0
   47.4810  -10.9180    0.0000 C   0  0
   46.7660  -11.3300    0.0000 C   0  0
   46.0520  -10.9180    0.0000 C   0  0
   45.3370  -11.3300    0.0000 C   0  0
   44.6230  -10.9180    0.0000 C   0  0
   43.9080  -11.3300    0.0000 C   0  0
   43.1940  -10.9180    0.0000 C   0  0
   42.4790  -11.3300    0.0000 C   0  0
   41.7650  -10.9180    0.0000 C   0  0
   41.0500  -11.3300    0.0000 C   0  0
   40.3360  -10.9180    0.0000 C   0  0
   39.6210  -11.3300    0.0000 C   0  0
   38.9070  -10.9180    0.0000 C   0  0
   38.1920  -11.3300    0.0000 C   0  0
   37.4780  -10.9180    0.0000 C   0  0
   36.7640  -11.3300    0.0000 C   0  0
   36.0490  -10.9180    0.0000 C   0  0
   36.0490  -10.0930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:0)

> <Source_Id>
HMDB08874

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15547

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   32.3510   -3.9740    0.0000 C   0  0
   32.3510   -3.1490    0.0000 C   0  0  1  0  0  0
   31.6360   -2.7370    0.0000 C   0  0
   31.6360   -4.3870    0.0000 O   0  0
   30.9220   -3.1490    0.0000 O   0  0
   33.0650   -2.7370    0.0000 O   0  0
   31.6360   -5.2120    0.0000 P   0  0
   32.4610   -5.2120    0.0000 O   0  0
   30.8110   -5.2120    0.0000 O   0  0
   31.6360   -6.0370    0.0000 O   0  0
   30.9220   -6.4490    0.0000 C   0  0
   30.9220   -7.2740    0.0000 C   0  0
   30.2070   -7.6870    0.0000 N   0  0
   25.2060   -5.6240    0.0000 C   0  0
   24.4920   -5.2120    0.0000 C   0  0
   24.4920   -4.3870    0.0000 C   0  0
   23.7770   -3.9740    0.0000 C   0  0
   23.7770   -3.1490    0.0000 C   0  0
   24.4920   -2.7370    0.0000 C   0  0
   25.2060   -3.1490    0.0000 C   0  0
   25.9210   -2.7370    0.0000 C   0  0
   26.6350   -3.1490    0.0000 C   0  0
   27.3500   -2.7370    0.0000 C   0  0
   28.0640   -3.1490    0.0000 C   0  0
   28.7780   -2.7370    0.0000 C   0  0
   29.4930   -3.1490    0.0000 C   0  0
   30.2070   -2.7370    0.0000 C   0  0
   30.2070   -1.9120    0.0000 O   0  0
   40.2100    2.2130    0.0000 C   0  0
   40.9240    1.8010    0.0000 C   0  0
   40.9240    0.9760    0.0000 C   0  0
   41.6390    0.5630    0.0000 C   0  0
   41.6390   -0.2620    0.0000 C   0  0
   42.3530   -0.6740    0.0000 C   0  0
   42.3530   -1.4990    0.0000 C   0  0
   43.0680   -1.9120    0.0000 C   0  0
   43.0680   -2.7370    0.0000 C   0  0
   42.3530   -3.1490    0.0000 C   0  0
   41.6390   -2.7370    0.0000 C   0  0
   40.9240   -3.1490    0.0000 C   0  0
   40.2100   -2.7370    0.0000 C   0  0
   39.4960   -3.1490    0.0000 C   0  0
   38.7810   -2.7370    0.0000 C   0  0
   38.0670   -3.1490    0.0000 C   0  0
   37.3520   -2.7370    0.0000 C   0  0
   36.6380   -3.1490    0.0000 C   0  0
   35.9230   -2.7370    0.0000 C   0  0
   35.2090   -3.1490    0.0000 C   0  0
   34.4940   -2.7370    0.0000 C   0  0
   33.7800   -3.1490    0.0000 C   0  0
   33.7800   -3.9740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:1(13Z))

> <Source_Id>
HMDB08875

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15548

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   32.5170   -4.0430    0.0000 C   0  0
   32.5170   -3.2180    0.0000 C   0  0  1  0  0  0
   31.8030   -2.8050    0.0000 C   0  0
   31.8030   -4.4550    0.0000 O   0  0
   31.0880   -3.2180    0.0000 O   0  0
   33.2320   -2.8050    0.0000 O   0  0
   31.8030   -5.2800    0.0000 P   0  0
   32.6280   -5.2800    0.0000 O   0  0
   30.9780   -5.2800    0.0000 O   0  0
   31.8030   -6.1050    0.0000 O   0  0
   31.0880   -6.5180    0.0000 C   0  0
   31.0880   -7.3430    0.0000 C   0  0
   30.3740   -7.7550    0.0000 N   0  0
   25.3730   -5.6930    0.0000 C   0  0
   24.6580   -5.2800    0.0000 C   0  0
   24.6580   -4.4550    0.0000 C   0  0
   23.9440   -4.0430    0.0000 C   0  0
   23.9440   -3.2180    0.0000 C   0  0
   24.6580   -2.8050    0.0000 C   0  0
   25.3730   -3.2180    0.0000 C   0  0
   26.0870   -2.8050    0.0000 C   0  0
   26.8020   -3.2180    0.0000 C   0  0
   27.5160   -2.8050    0.0000 C   0  0
   28.2310   -3.2180    0.0000 C   0  0
   28.9450   -2.8050    0.0000 C   0  0
   29.6600   -3.2180    0.0000 C   0  0
   30.3740   -2.8050    0.0000 C   0  0
   30.3740   -1.9800    0.0000 O   0  0
   40.3770   -0.3300    0.0000 C   0  0
   41.0910   -0.7430    0.0000 C   0  0
   41.8060   -0.3300    0.0000 C   0  0
   42.5200   -0.7430    0.0000 C   0  0
   43.2340   -0.3300    0.0000 C   0  0
   43.9490   -0.7430    0.0000 C   0  0
   43.9490   -1.5680    0.0000 C   0  0
   43.2340   -1.9800    0.0000 C   0  0
   43.2340   -2.8050    0.0000 C   0  0
   42.5200   -3.2180    0.0000 C   0  0
   41.8060   -2.8050    0.0000 C   0  0
   41.0910   -3.2180    0.0000 C   0  0
   40.3770   -2.8050    0.0000 C   0  0
   39.6620   -3.2180    0.0000 C   0  0
   38.9480   -2.8050    0.0000 C   0  0
   38.2330   -3.2180    0.0000 C   0  0
   37.5190   -2.8050    0.0000 C   0  0
   36.8040   -3.2180    0.0000 C   0  0
   36.0900   -2.8050    0.0000 C   0  0
   35.3750   -3.2180    0.0000 C   0  0
   34.6610   -2.8050    0.0000 C   0  0
   33.9460   -3.2180    0.0000 C   0  0
   33.9460   -4.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08876

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15549

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.3750   -4.3260    0.0000 C   0  0
   31.3750   -3.5000    0.0000 C   0  0  1  0  0  0
   30.6610   -3.0880    0.0000 C   0  0
   30.6610   -4.7380    0.0000 O   0  0
   29.9460   -3.5000    0.0000 O   0  0
   32.0900   -3.0880    0.0000 O   0  0
   30.6610   -5.5630    0.0000 P   0  0
   31.4860   -5.5630    0.0000 O   0  0
   29.8360   -5.5630    0.0000 O   0  0
   30.6610   -6.3880    0.0000 O   0  0
   29.9460   -6.8000    0.0000 C   0  0
   29.9460   -7.6260    0.0000 C   0  0
   29.2320   -8.0380    0.0000 N   0  0
   24.2300   -5.9760    0.0000 C   0  0
   23.5160   -5.5630    0.0000 C   0  0
   23.5160   -4.7380    0.0000 C   0  0
   22.8020   -4.3260    0.0000 C   0  0
   22.8020   -3.5000    0.0000 C   0  0
   23.5160   -3.0880    0.0000 C   0  0
   24.2300   -3.5000    0.0000 C   0  0
   24.9450   -3.0880    0.0000 C   0  0
   25.6590   -3.5000    0.0000 C   0  0
   26.3740   -3.0880    0.0000 C   0  0
   27.0880   -3.5000    0.0000 C   0  0
   27.8030   -3.0880    0.0000 C   0  0
   28.5170   -3.5000    0.0000 C   0  0
   29.2320   -3.0880    0.0000 C   0  0
   29.2320   -2.2630    0.0000 O   0  0
   37.0910   -1.8500    0.0000 C   0  0
   36.3760   -2.2630    0.0000 C   0  0
   35.6620   -1.8500    0.0000 C   0  0
   35.6620   -1.0260    0.0000 C   0  0
   34.9480   -0.6130    0.0000 C   0  0
   34.9480    0.2120    0.0000 C   0  0
   35.6620    0.6240    0.0000 C   0  0
   36.3760    0.2120    0.0000 C   0  0
   37.0910    0.6240    0.0000 C   0  0
   37.8050    0.2120    0.0000 C   0  0
   37.8050   -0.6130    0.0000 C   0  0
   38.5200   -1.0260    0.0000 C   0  0
   38.5200   -1.8500    0.0000 C   0  0
   37.8050   -2.2630    0.0000 C   0  0
   37.8050   -3.0880    0.0000 C   0  0
   37.0910   -3.5000    0.0000 C   0  0
   36.3760   -3.0880    0.0000 C   0  0
   35.6620   -3.5000    0.0000 C   0  0
   34.9480   -3.0880    0.0000 C   0  0
   34.2330   -3.5000    0.0000 C   0  0
   33.5180   -3.0880    0.0000 C   0  0
   32.8040   -3.5000    0.0000 C   0  0
   32.8040   -4.3260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08877

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15550

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.0420   -7.8000    0.0000 C   0  0
   19.2990   -8.1600    0.0000 C   0  0  1  0  0  0
   18.6160   -7.6970    0.0000 C   0  0
   20.7250   -8.2630    0.0000 O   0  0
   17.8740   -8.0570    0.0000 O   0  0
   19.2400   -8.9830    0.0000 O   0  0
   21.4670   -7.9030    0.0000 P   0  0
   21.1070   -7.1600    0.0000 O   0  0
   21.8270   -8.6450    0.0000 O   0  0
   22.2090   -7.5430    0.0000 O   0  0
   22.8920   -8.0050    0.0000 C   0  0
   23.6340   -7.6450    0.0000 C   0  0
   24.3170   -8.1080    0.0000 N   0  0
    8.5210   -8.6230    0.0000 C   0  0
    9.2630   -8.2630    0.0000 C   0  0
    9.9460   -8.7250    0.0000 C   0  0
   10.6890   -8.3650    0.0000 C   0  0
   11.3720   -8.8280    0.0000 C   0  0
   12.1140   -8.4680    0.0000 C   0  0
   12.1730   -7.6450    0.0000 C   0  0
   12.9160   -7.2850    0.0000 C   0  0
   13.5980   -7.7480    0.0000 C   0  0
   14.3410   -7.3880    0.0000 C   0  0
   15.0240   -7.8510    0.0000 C   0  0
   15.7660   -7.4910    0.0000 C   0  0
   16.4490   -7.9540    0.0000 C   0  0
   17.1910   -7.5940    0.0000 C   0  0
   17.2510   -6.7710    0.0000 O   0  0
   23.1590  -14.2280    0.0000 C   0  0
   22.4170  -14.5880    0.0000 C   0  0
   22.3580  -15.4110    0.0000 C   0  0
   21.6150  -15.7710    0.0000 C   0  0
   21.5560  -16.5940    0.0000 C   0  0
   20.8140  -16.9540    0.0000 C   0  0
   20.1310  -16.4910    0.0000 C   0  0
   20.1900  -15.6680    0.0000 C   0  0
   19.5070  -15.2050    0.0000 C   0  0
   19.5670  -14.3830    0.0000 C   0  0
   20.3090  -14.0230    0.0000 C   0  0
   20.3680  -13.2000    0.0000 C   0  0
   21.1110  -12.8400    0.0000 C   0  0
   21.7940  -13.3030    0.0000 C   0  0
   22.5360  -12.9430    0.0000 C   0  0
   22.5950  -12.1200    0.0000 C   0  0
   21.9120  -11.6570    0.0000 C   0  0
   21.1700  -12.0170    0.0000 C   0  0
   20.4870  -11.5540    0.0000 C   0  0
   20.5460  -10.7310    0.0000 C   0  0
   19.8640  -10.2680    0.0000 C   0  0
   19.9230   -9.4450    0.0000 C   0  0
   20.6650   -9.0850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08878

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15551

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.2800   -4.3880    0.0000 C   0  0
   31.2800   -3.5630    0.0000 C   0  0  1  0  0  0
   30.5650   -3.1510    0.0000 C   0  0
   30.5650   -4.8010    0.0000 O   0  0
   29.8510   -3.5630    0.0000 O   0  0
   31.9940   -3.1510    0.0000 O   0  0
   30.5650   -5.6260    0.0000 P   0  0
   31.3900   -5.6260    0.0000 O   0  0
   29.7400   -5.6260    0.0000 O   0  0
   30.5650   -6.4510    0.0000 O   0  0
   29.8510   -6.8630    0.0000 C   0  0
   29.8510   -7.6880    0.0000 C   0  0
   29.1360   -8.1010    0.0000 N   0  0
   24.1350   -6.0380    0.0000 C   0  0
   23.4210   -5.6260    0.0000 C   0  0
   23.4210   -4.8010    0.0000 C   0  0
   22.7060   -4.3880    0.0000 C   0  0
   22.7060   -3.5630    0.0000 C   0  0
   23.4210   -3.1510    0.0000 C   0  0
   24.1350   -3.5630    0.0000 C   0  0
   24.8500   -3.1510    0.0000 C   0  0
   25.5640   -3.5630    0.0000 C   0  0
   26.2790   -3.1510    0.0000 C   0  0
   26.9930   -3.5630    0.0000 C   0  0
   27.7080   -3.1510    0.0000 C   0  0
   28.4220   -3.5630    0.0000 C   0  0
   29.1360   -3.1510    0.0000 C   0  0
   29.1360   -2.3260    0.0000 O   0  0
   35.5670   -1.9130    0.0000 C   0  0
   34.8520   -2.3260    0.0000 C   0  0
   34.1380   -1.9130    0.0000 C   0  0
   34.1380   -1.0880    0.0000 C   0  0
   34.8520   -0.6760    0.0000 C   0  0
   34.8520    0.1490    0.0000 C   0  0
   35.5670    0.5620    0.0000 C   0  0
   36.2810    0.1490    0.0000 C   0  0
   36.9960    0.5620    0.0000 C   0  0
   37.7100    0.1490    0.0000 C   0  0
   37.7100   -0.6760    0.0000 C   0  0
   38.4250   -1.0880    0.0000 C   0  0
   38.4250   -1.9130    0.0000 C   0  0
   37.7100   -2.3260    0.0000 C   0  0
   37.7100   -3.1510    0.0000 C   0  0
   36.9960   -3.5630    0.0000 C   0  0
   36.2810   -3.1510    0.0000 C   0  0
   35.5670   -3.5630    0.0000 C   0  0
   34.8520   -3.1510    0.0000 C   0  0
   34.1380   -3.5630    0.0000 C   0  0
   33.4230   -3.1510    0.0000 C   0  0
   32.7090   -3.5630    0.0000 C   0  0
   32.7090   -4.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08879

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15552

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   19.9460   -7.7370    0.0000 C   0  0
   19.2040   -8.0970    0.0000 C   0  0  1  0  0  0
   18.5210   -7.6340    0.0000 C   0  0
   20.6300   -8.2000    0.0000 O   0  0
   17.7790   -7.9940    0.0000 O   0  0
   19.1450   -8.9200    0.0000 O   0  0
   21.3720   -7.8400    0.0000 P   0  0
   21.0120   -7.0970    0.0000 O   0  0
   21.7320   -8.5820    0.0000 O   0  0
   22.1140   -7.4800    0.0000 O   0  0
   22.7970   -7.9420    0.0000 C   0  0
   23.5390   -7.5820    0.0000 C   0  0
   24.2220   -8.0450    0.0000 N   0  0
    8.4260   -8.5600    0.0000 C   0  0
    9.1680   -8.2000    0.0000 C   0  0
    9.8510   -8.6620    0.0000 C   0  0
   10.5930   -8.3020    0.0000 C   0  0
   11.2760   -8.7650    0.0000 C   0  0
   12.0190   -8.4050    0.0000 C   0  0
   12.0780   -7.5820    0.0000 C   0  0
   12.8200   -7.2220    0.0000 C   0  0
   13.5030   -7.6850    0.0000 C   0  0
   14.2460   -7.3250    0.0000 C   0  0
   14.9280   -7.7880    0.0000 C   0  0
   15.6710   -7.4280    0.0000 C   0  0
   16.3540   -7.8910    0.0000 C   0  0
   17.0960   -7.5310    0.0000 C   0  0
   17.1550   -6.7080    0.0000 O   0  0
   23.6880  -15.4510    0.0000 C   0  0
   22.9460  -15.8110    0.0000 C   0  0
   22.8860  -16.6340    0.0000 C   0  0
   22.1440  -16.9940    0.0000 C   0  0
   21.4610  -16.5310    0.0000 C   0  0
   20.7180  -16.8910    0.0000 C   0  0
   20.0360  -16.4280    0.0000 C   0  0
   20.0950  -15.6050    0.0000 C   0  0
   19.4120  -15.1430    0.0000 C   0  0
   19.4710  -14.3200    0.0000 C   0  0
   20.2140  -13.9600    0.0000 C   0  0
   20.2730  -13.1370    0.0000 C   0  0
   21.0160  -12.7770    0.0000 C   0  0
   21.6980  -13.2400    0.0000 C   0  0
   22.4410  -12.8800    0.0000 C   0  0
   22.5000  -12.0570    0.0000 C   0  0
   21.8170  -11.5940    0.0000 C   0  0
   21.0750  -11.9540    0.0000 C   0  0
   20.3920  -11.4910    0.0000 C   0  0
   20.4510  -10.6680    0.0000 C   0  0
   19.7680  -10.2050    0.0000 C   0  0
   19.8280   -9.3820    0.0000 C   0  0
   20.5700   -9.0220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08880

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15553

> <Molecular_Formula>
C41H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.468256

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.6480  -10.4080    0.0000 C   0  0
   34.6480  -11.2330    0.0000 C   0  0  1  0  0  0
   33.9330  -11.6460    0.0000 C   0  0
   35.3620   -9.9960    0.0000 O   0  0
   33.2180  -11.2330    0.0000 O   0  0
   35.3620  -11.6460    0.0000 O   0  0
   35.3620   -9.1700    0.0000 P   0  0
   34.5370   -9.1700    0.0000 O   0  0
   36.1870   -9.1700    0.0000 O   0  0
   35.3620   -8.3460    0.0000 O   0  0
   36.0760   -7.9330    0.0000 C   0  0
   36.0760   -7.1080    0.0000 C   0  0
   36.7910   -6.6960    0.0000 N   0  0
   29.6460  -12.4700    0.0000 C   0  0
   28.9320  -12.8830    0.0000 C   0  0
   28.2170  -12.4700    0.0000 C   0  0
   27.5030  -12.8830    0.0000 C   0  0
   26.7880  -12.4700    0.0000 C   0  0
   26.7880  -11.6460    0.0000 C   0  0
   27.5030  -11.2330    0.0000 C   0  0
   28.2170  -11.6460    0.0000 C   0  0
   28.9320  -11.2330    0.0000 C   0  0
   29.6460  -11.6460    0.0000 C   0  0
   30.3610  -11.2330    0.0000 C   0  0
   31.0750  -11.6460    0.0000 C   0  0
   31.7900  -11.2330    0.0000 C   0  0
   32.5040  -11.6460    0.0000 C   0  0
   32.5040  -12.4700    0.0000 O   0  0
   52.5090  -11.6460    0.0000 C   0  0
   51.7950  -11.2330    0.0000 C   0  0
   51.0800  -11.6460    0.0000 C   0  0
   50.3660  -11.2330    0.0000 C   0  0
   49.6510  -11.6460    0.0000 C   0  0
   48.9370  -11.2330    0.0000 C   0  0
   48.2220  -11.6460    0.0000 C   0  0
   47.5080  -11.2330    0.0000 C   0  0
   46.7940  -11.6460    0.0000 C   0  0
   46.0790  -11.2330    0.0000 C   0  0
   45.3640  -11.6460    0.0000 C   0  0
   44.6500  -11.2330    0.0000 C   0  0
   43.9360  -11.6460    0.0000 C   0  0
   43.2210  -11.2330    0.0000 C   0  0
   42.5070  -11.6460    0.0000 C   0  0
   41.7920  -11.2330    0.0000 C   0  0
   41.0780  -11.6460    0.0000 C   0  0
   40.3630  -11.2330    0.0000 C   0  0
   39.6490  -11.6460    0.0000 C   0  0
   38.9340  -11.2330    0.0000 C   0  0
   38.2200  -11.6460    0.0000 C   0  0
   37.5050  -11.2330    0.0000 C   0  0
   36.7910  -11.6460    0.0000 C   0  0
   36.0760  -11.2330    0.0000 C   0  0
   36.0760  -10.4080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/24:0)

> <Source_Id>
HMDB08881

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15554

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   32.4200   -3.6930    0.0000 C   0  0
   32.4200   -2.8680    0.0000 C   0  0  1  0  0  0
   31.7060   -2.4550    0.0000 C   0  0
   31.7060   -4.1050    0.0000 O   0  0
   30.9920   -2.8680    0.0000 O   0  0
   33.1350   -2.4550    0.0000 O   0  0
   31.7060   -4.9300    0.0000 P   0  0
   32.5310   -4.9300    0.0000 O   0  0
   30.8810   -4.9300    0.0000 O   0  0
   31.7060   -5.7550    0.0000 O   0  0
   30.9920   -6.1680    0.0000 C   0  0
   30.9920   -6.9930    0.0000 C   0  0
   30.2770   -7.4050    0.0000 N   0  0
   25.2760   -5.3430    0.0000 C   0  0
   24.5610   -4.9300    0.0000 C   0  0
   24.5610   -4.1050    0.0000 C   0  0
   23.8470   -3.6930    0.0000 C   0  0
   23.8470   -2.8680    0.0000 C   0  0
   24.5610   -2.4550    0.0000 C   0  0
   25.2760   -2.8680    0.0000 C   0  0
   25.9900   -2.4550    0.0000 C   0  0
   26.7050   -2.8680    0.0000 C   0  0
   27.4190   -2.4550    0.0000 C   0  0
   28.1340   -2.8680    0.0000 C   0  0
   28.8480   -2.4550    0.0000 C   0  0
   29.5630   -2.8680    0.0000 C   0  0
   30.2770   -2.4550    0.0000 C   0  0
   30.2770   -1.6300    0.0000 O   0  0
   41.7090    2.4950    0.0000 C   0  0
   42.4230    2.0820    0.0000 C   0  0
   42.4230    1.2570    0.0000 C   0  0
   43.1380    0.8450    0.0000 C   0  0
   43.1380    0.0200    0.0000 C   0  0
   43.8520   -0.3930    0.0000 C   0  0
   43.8520   -1.2180    0.0000 C   0  0
   44.5660   -1.6300    0.0000 C   0  0
   44.5660   -2.4550    0.0000 C   0  0
   43.8520   -2.8680    0.0000 C   0  0
   43.1380   -2.4550    0.0000 C   0  0
   42.4230   -2.8680    0.0000 C   0  0
   41.7090   -2.4550    0.0000 C   0  0
   40.9940   -2.8680    0.0000 C   0  0
   40.2800   -2.4550    0.0000 C   0  0
   39.5650   -2.8680    0.0000 C   0  0
   38.8510   -2.4550    0.0000 C   0  0
   38.1360   -2.8680    0.0000 C   0  0
   37.4220   -2.4550    0.0000 C   0  0
   36.7070   -2.8680    0.0000 C   0  0
   35.9930   -2.4550    0.0000 C   0  0
   35.2780   -2.8680    0.0000 C   0  0
   34.5640   -2.4550    0.0000 C   0  0
   33.8500   -2.8680    0.0000 C   0  0
   33.8500   -3.6930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(14:1(9Z)/24:1(15Z))

> <Source_Id>
HMDB08882

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15555

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   21.6010   -7.6130    0.0000 C   0  0
   20.8590   -7.9730    0.0000 C   0  0  1  0  0  0
   20.1760   -7.5100    0.0000 C   0  0
   22.2840   -8.0760    0.0000 O   0  0
   19.4340   -7.8700    0.0000 O   0  0
   20.8000   -8.7960    0.0000 O   0  0
   23.0270   -7.7160    0.0000 P   0  0
   23.3870   -8.4580    0.0000 O   0  0
   22.6670   -6.9740    0.0000 O   0  0
   23.7690   -7.3560    0.0000 O   0  0
   24.4520   -7.8190    0.0000 C   0  0
   25.1940   -7.4590    0.0000 C   0  0
   25.8770   -7.9220    0.0000 N   0  0
   13.5550   -9.9280    0.0000 C   0  0
   12.8720   -9.4650    0.0000 C   0  0
   12.9310   -8.6420    0.0000 C   0  0
   12.2480   -8.1790    0.0000 C   0  0
   12.3080   -7.3560    0.0000 C   0  0
   13.0500   -6.9960    0.0000 C   0  0
   13.7330   -7.4590    0.0000 C   0  0
   14.4750   -7.0990    0.0000 C   0  0
   15.1580   -7.5620    0.0000 C   0  0
   15.9000   -7.2020    0.0000 C   0  0
   16.5830   -7.6650    0.0000 C   0  0
   17.3260   -7.3050    0.0000 C   0  0
   18.0090   -7.7680    0.0000 C   0  0
   18.7510   -7.4080    0.0000 C   0  0
   18.8100   -6.5850    0.0000 O   0  0
   20.0570   -9.1560    0.0000 C   0  0
   19.9980   -9.9790    0.0000 C   0  0
   20.6810  -10.4420    0.0000 C   0  0
   20.6220  -11.2650    0.0000 C   0  0
   21.3040  -11.7280    0.0000 C   0  0
   21.2450  -12.5500    0.0000 C   0  0
   21.9280  -13.0130    0.0000 C   0  0
   21.8690  -13.8360    0.0000 C   0  0
   22.5520  -14.2990    0.0000 C   0  0
   22.4920  -15.1220    0.0000 C   0  0
   23.1750  -15.5850    0.0000 C   0  0
   23.1160  -16.4080    0.0000 C   0  0
   23.7990  -16.8700    0.0000 C   0  0
   23.7390  -17.6930    0.0000 C   0  0
   24.4220  -18.1560    0.0000 C   0  0
   24.3630  -18.9790    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
PE(14:1(9Z)/dm16:0)

> <Source_Id>
HMDB08883

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15556

> <Molecular_Formula>
C35H68NO7P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.473341

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   20.8010   -7.4230    0.0000 C   0  0
   20.0590   -7.7830    0.0000 C   0  0  1  0  0  0
   19.3760   -7.3200    0.0000 C   0  0
   21.4840   -7.8860    0.0000 O   0  0
   18.6340   -7.6800    0.0000 O   0  0
   20.0000   -8.6060    0.0000 O   0  0
   22.2260   -7.5260    0.0000 P   0  0
   22.5860   -8.2680    0.0000 O   0  0
   21.8660   -6.7840    0.0000 O   0  0
   22.9690   -7.1660    0.0000 O   0  0
   23.6520   -7.6290    0.0000 C   0  0
   24.3940   -7.2690    0.0000 C   0  0
   25.0770   -7.7320    0.0000 N   0  0
   12.7550   -9.7380    0.0000 C   0  0
   12.0720   -9.2750    0.0000 C   0  0
   12.1310   -8.4520    0.0000 C   0  0
   11.4480   -7.9890    0.0000 C   0  0
   11.5080   -7.1660    0.0000 C   0  0
   12.2500   -6.8060    0.0000 C   0  0
   12.9330   -7.2690    0.0000 C   0  0
   13.6750   -6.9090    0.0000 C   0  0
   14.3580   -7.3720    0.0000 C   0  0
   15.1000   -7.0120    0.0000 C   0  0
   15.7830   -7.4750    0.0000 C   0  0
   16.5260   -7.1150    0.0000 C   0  0
   17.2080   -7.5780    0.0000 C   0  0
   17.9510   -7.2180    0.0000 C   0  0
   18.0100   -6.3950    0.0000 O   0  0
   19.2570   -8.9660    0.0000 C   0  0
   19.1980   -9.7890    0.0000 C   0  0
   19.8810  -10.2520    0.0000 C   0  0
   19.8210  -11.0750    0.0000 C   0  0
   20.5040  -11.5380    0.0000 C   0  0
   20.4450  -12.3600    0.0000 C   0  0
   21.1280  -12.8230    0.0000 C   0  0
   21.0680  -13.6460    0.0000 C   0  0
   21.7510  -14.1090    0.0000 C   0  0
   21.6920  -14.9320    0.0000 C   0  0
   22.3750  -15.3950    0.0000 C   0  0
   22.3160  -16.2180    0.0000 C   0  0
   22.9980  -16.6800    0.0000 C   0  0
   22.9390  -17.5030    0.0000 C   0  0
   23.6220  -17.9660    0.0000 C   0  0
   23.5630  -18.7890    0.0000 C   0  0
   24.2460  -19.2520    0.0000 C   0  0
   24.1860  -20.0750    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(14:1(9Z)/dm18:0)

> <Source_Id>
HMDB08884

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15557

> <Molecular_Formula>
C37H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.504641

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   21.3540   -8.8280    0.0000 C   0  0
   20.6120   -9.1880    0.0000 C   0  0  1  0  0  0
   19.9290   -8.7260    0.0000 C   0  0
   22.0370   -9.2910    0.0000 O   0  0
   19.1870   -9.0860    0.0000 O   0  0
   20.5520  -10.0110    0.0000 O   0  0
   22.7790   -8.9310    0.0000 P   0  0
   23.1390   -9.6740    0.0000 O   0  0
   22.4190   -8.1890    0.0000 O   0  0
   23.5220   -8.5710    0.0000 O   0  0
   24.2050   -9.0340    0.0000 C   0  0
   24.9470   -8.6740    0.0000 C   0  0
   25.6300   -9.1370    0.0000 N   0  0
   13.3080  -11.1430    0.0000 C   0  0
   12.6250  -10.6800    0.0000 C   0  0
   12.6840   -9.8570    0.0000 C   0  0
   12.0010   -9.3940    0.0000 C   0  0
   12.0600   -8.5710    0.0000 C   0  0
   12.8030   -8.2110    0.0000 C   0  0
   13.4860   -8.6740    0.0000 C   0  0
   14.2280   -8.3140    0.0000 C   0  0
   14.9110   -8.7770    0.0000 C   0  0
   15.6530   -8.4170    0.0000 C   0  0
   16.3360   -8.8800    0.0000 C   0  0
   17.0780   -8.5200    0.0000 C   0  0
   17.7610   -8.9830    0.0000 C   0  0
   18.5040   -8.6230    0.0000 C   0  0
   18.5630   -7.8000    0.0000 O   0  0
   19.8100  -10.3710    0.0000 C   0  0
   19.7510  -11.1940    0.0000 C   0  0
   20.4340  -11.6570    0.0000 C   0  0
   21.1760  -11.2970    0.0000 C   0  0
   21.8590  -11.7600    0.0000 C   0  0
   22.6010  -11.4000    0.0000 C   0  0
   23.2840  -11.8630    0.0000 C   0  0
   24.0260  -11.5030    0.0000 C   0  0
   24.7090  -11.9660    0.0000 C   0  0
   25.4520  -11.6060    0.0000 C   0  0
   26.1350  -12.0680    0.0000 C   0  0
   26.0750  -12.8910    0.0000 C   0  0
   25.3330  -13.2510    0.0000 C   0  0
   24.6500  -12.7880    0.0000 C   0  0
   23.9080  -13.1480    0.0000 C   0  0
   23.2250  -12.6860    0.0000 C   0  0
   22.4820  -13.0460    0.0000 C   0  0
   21.8000  -12.5830    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(14:1(9Z)/dm18:1(11Z))

> <Source_Id>
HMDB08885

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15558

> <Molecular_Formula>
C37H70NO7P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.488991

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   21.7490   -8.5400    0.0000 C   0  0
   21.0070   -8.9000    0.0000 C   0  0  1  0  0  0
   20.3240   -8.4370    0.0000 C   0  0
   22.4320   -9.0020    0.0000 O   0  0
   19.5820   -8.7970    0.0000 O   0  0
   20.9470   -9.7220    0.0000 O   0  0
   23.1740   -8.6420    0.0000 P   0  0
   23.5340   -9.3850    0.0000 O   0  0
   22.8140   -7.9000    0.0000 O   0  0
   23.9170   -8.2820    0.0000 O   0  0
   24.6000   -8.7450    0.0000 C   0  0
   25.3420   -8.3850    0.0000 C   0  0
   26.0250   -8.8480    0.0000 N   0  0
   13.7020  -10.8540    0.0000 C   0  0
   13.0200  -10.3910    0.0000 C   0  0
   13.0790   -9.5680    0.0000 C   0  0
   12.3960   -9.1050    0.0000 C   0  0
   12.4550   -8.2820    0.0000 C   0  0
   13.1980   -7.9220    0.0000 C   0  0
   13.8810   -8.3850    0.0000 C   0  0
   14.6230   -8.0250    0.0000 C   0  0
   15.3060   -8.4880    0.0000 C   0  0
   16.0480   -8.1280    0.0000 C   0  0
   16.7310   -8.5910    0.0000 C   0  0
   17.4730   -8.2310    0.0000 C   0  0
   18.1560   -8.6940    0.0000 C   0  0
   18.8990   -8.3340    0.0000 C   0  0
   18.9580   -7.5110    0.0000 O   0  0
   20.2050  -10.0820    0.0000 C   0  0
   20.1460  -10.9050    0.0000 C   0  0
   20.8290  -11.3680    0.0000 C   0  0
   21.5710  -11.0080    0.0000 C   0  0
   22.2540  -11.4710    0.0000 C   0  0
   22.9960  -11.1110    0.0000 C   0  0
   23.6790  -11.5740    0.0000 C   0  0
   24.4210  -11.2140    0.0000 C   0  0
   25.1040  -11.6770    0.0000 C   0  0
   25.0450  -12.5000    0.0000 C   0  0
   24.3030  -12.8600    0.0000 C   0  0
   23.6200  -12.3970    0.0000 C   0  0
   22.8770  -12.7570    0.0000 C   0  0
   22.1940  -12.2940    0.0000 C   0  0
   21.4520  -12.6540    0.0000 C   0  0
   20.7690  -12.1910    0.0000 C   0  0
   20.0270  -12.5510    0.0000 C   0  0
   19.3440  -12.0880    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 27  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(14:1(9Z)/dm18:1(9Z))

> <Source_Id>
HMDB08886

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(14:1(9Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCCN

> <MMDid>
15559

> <Molecular_Formula>
C37H70NO7P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.488991

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.3660  -13.3790    0.0000 C   0  0
   16.3660  -12.5540    0.0000 C   0  0  1  0  0  0
   15.6520  -12.1420    0.0000 C   0  0
   15.6520  -13.7920    0.0000 O   0  0
   14.9380  -12.5540    0.0000 O   0  0
   17.0810  -12.1420    0.0000 O   0  0
   15.6520  -14.6170    0.0000 P   0  0
   16.4770  -14.6170    0.0000 O   0  0
   14.8270  -14.6170    0.0000 O   0  0
   15.6520  -15.4420    0.0000 O   0  0
   14.9380  -15.8540    0.0000 C   0  0
   14.9380  -16.6790    0.0000 C   0  0
   14.2230  -17.0920    0.0000 N   0  0
   27.0840  -12.1420    0.0000 C   0  0
   26.3690  -12.5540    0.0000 C   0  0
   25.6540  -12.1420    0.0000 C   0  0
   24.9400  -12.5540    0.0000 C   0  0
   24.2260  -12.1420    0.0000 C   0  0
   23.5110  -12.5540    0.0000 C   0  0
   22.7970  -12.1420    0.0000 C   0  0
   22.0820  -12.5540    0.0000 C   0  0
   21.3680  -12.1420    0.0000 C   0  0
   20.6530  -12.5540    0.0000 C   0  0
   19.9390  -12.1420    0.0000 C   0  0
   19.2240  -12.5540    0.0000 C   0  0
   18.5100  -12.1420    0.0000 C   0  0
   17.7950  -12.5540    0.0000 C   0  0
   17.7950  -13.3790    0.0000 O   0  0
    4.2200  -12.1420    0.0000 C   0  0
    4.9350  -12.5540    0.0000 C   0  0
    5.6490  -12.1420    0.0000 C   0  0
    6.3640  -12.5540    0.0000 C   0  0
    7.0780  -12.1420    0.0000 C   0  0
    7.7930  -12.5540    0.0000 C   0  0
    8.5070  -12.1420    0.0000 C   0  0
    9.2220  -12.5540    0.0000 C   0  0
    9.9360  -12.1420    0.0000 C   0  0
   10.6510  -12.5540    0.0000 C   0  0
   11.3650  -12.1420    0.0000 C   0  0
   12.0800  -12.5540    0.0000 C   0  0
   12.7940  -12.1420    0.0000 C   0  0
   13.5080  -12.5540    0.0000 C   0  0
   14.2230  -12.1420    0.0000 C   0  0
   14.2230  -11.3170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 43  1  0
  6 27  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
PE(15:0/14:0)

> <Source_Id>
HMDB08887

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15560

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   33.6620   -4.4130    0.0000 C   0  0
   33.6620   -3.5880    0.0000 C   0  0  1  0  0  0
   32.9480   -3.1750    0.0000 C   0  0
   32.9480   -4.8250    0.0000 O   0  0
   32.2340   -3.5880    0.0000 O   0  0
   34.3770   -3.1750    0.0000 O   0  0
   32.9480   -5.6500    0.0000 P   0  0
   33.7730   -5.6500    0.0000 O   0  0
   32.1230   -5.6500    0.0000 O   0  0
   32.9480   -6.4750    0.0000 O   0  0
   32.2340   -6.8880    0.0000 C   0  0
   32.2340   -7.7130    0.0000 C   0  0
   31.5190   -8.1250    0.0000 N   0  0
   21.5160   -3.1750    0.0000 C   0  0
   22.2310   -3.5880    0.0000 C   0  0
   22.9450   -3.1750    0.0000 C   0  0
   23.6600   -3.5880    0.0000 C   0  0
   24.3740   -3.1750    0.0000 C   0  0
   25.0890   -3.5880    0.0000 C   0  0
   25.8030   -3.1750    0.0000 C   0  0
   26.5180   -3.5880    0.0000 C   0  0
   27.2320   -3.1750    0.0000 C   0  0
   27.9470   -3.5880    0.0000 C   0  0
   28.6610   -3.1750    0.0000 C   0  0
   29.3760   -3.5880    0.0000 C   0  0
   30.0900   -3.1750    0.0000 C   0  0
   30.8050   -3.5880    0.0000 C   0  0
   31.5190   -3.1750    0.0000 C   0  0
   31.5190   -2.3500    0.0000 O   0  0
   40.0930   -0.7000    0.0000 C   0  0
   40.8070   -1.1130    0.0000 C   0  0
   40.8070   -1.9380    0.0000 C   0  0
   41.5220   -2.3500    0.0000 C   0  0
   41.5220   -3.1750    0.0000 C   0  0
   40.8070   -3.5880    0.0000 C   0  0
   40.0930   -3.1750    0.0000 C   0  0
   39.3780   -3.5880    0.0000 C   0  0
   38.6640   -3.1750    0.0000 C   0  0
   37.9490   -3.5880    0.0000 C   0  0
   37.2350   -3.1750    0.0000 C   0  0
   36.5200   -3.5880    0.0000 C   0  0
   35.8060   -3.1750    0.0000 C   0  0
   35.0910   -3.5880    0.0000 C   0  0
   35.0910   -4.4130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 43  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
> <Synonyms>
PE(15:0/14:1(9Z))

> <Source_Id>
HMDB08888

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15561

> <Molecular_Formula>
C34H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.452606

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   34.0070   -4.3210    0.0000 C   0  0
   34.0070   -3.4960    0.0000 C   0  0  1  0  0  0
   33.2930   -3.0840    0.0000 C   0  0
   33.2930   -4.7340    0.0000 O   0  0
   32.5780   -3.4960    0.0000 O   0  0
   34.7220   -3.0840    0.0000 O   0  0
   33.2930   -5.5590    0.0000 P   0  0
   34.1180   -5.5590    0.0000 O   0  0
   32.4680   -5.5590    0.0000 O   0  0
   33.2930   -6.3840    0.0000 O   0  0
   32.5780   -6.7960    0.0000 C   0  0
   32.5780   -7.6210    0.0000 C   0  0
   31.8640   -8.0340    0.0000 N   0  0
   21.8610   -3.0840    0.0000 C   0  0
   22.5760   -3.4960    0.0000 C   0  0
   23.2900   -3.0840    0.0000 C   0  0
   24.0050   -3.4960    0.0000 C   0  0
   24.7190   -3.0840    0.0000 C   0  0
   25.4340   -3.4960    0.0000 C   0  0
   26.1480   -3.0840    0.0000 C   0  0
   26.8620   -3.4960    0.0000 C   0  0
   27.5770   -3.0840    0.0000 C   0  0
   28.2910   -3.4960    0.0000 C   0  0
   29.0060   -3.0840    0.0000 C   0  0
   29.7200   -3.4960    0.0000 C   0  0
   30.4350   -3.0840    0.0000 C   0  0
   31.1490   -3.4960    0.0000 C   0  0
   31.8640   -3.0840    0.0000 C   0  0
   31.8640   -2.2590    0.0000 O   0  0
   45.4390   -3.4960    0.0000 C   0  0
   44.7240   -3.0840    0.0000 C   0  0
   44.0100   -3.4960    0.0000 C   0  0
   43.2950   -3.0840    0.0000 C   0  0
   42.5810   -3.4960    0.0000 C   0  0
   41.8660   -3.0840    0.0000 C   0  0
   41.1520   -3.4960    0.0000 C   0  0
   40.4370   -3.0840    0.0000 C   0  0
   39.7230   -3.4960    0.0000 C   0  0
   39.0080   -3.0840    0.0000 C   0  0
   38.2940   -3.4960    0.0000 C   0  0
   37.5800   -3.0840    0.0000 C   0  0
   36.8650   -3.4960    0.0000 C   0  0
   36.1510   -3.0840    0.0000 C   0  0
   35.4360   -3.4960    0.0000 C   0  0
   35.4360   -4.3210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(15:0/15:0)
LMGP02010106

> <Source_Id>
HMDB08889
LMGP02010106

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(15:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
15562

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   35.4980  -12.2900    0.0000 C   0  0
   35.4980  -13.1160    0.0000 C   0  0  1  0  0  0
   34.7840  -13.5280    0.0000 C   0  0
   36.2120  -11.8780    0.0000 O   0  0
   34.0690  -13.1160    0.0000 O   0  0
   36.2120  -13.5280    0.0000 O   0  0
   36.2120  -11.0530    0.0000 P   0  0
   35.3880  -11.0530    0.0000 O   0  0
   37.0380  -11.0530    0.0000 O   0  0
   36.2120  -10.2280    0.0000 O   0  0
   36.9270   -9.8160    0.0000 C   0  0
   36.9270   -8.9900    0.0000 C   0  0
   37.6420   -8.5780    0.0000 N   0  0
   23.3520  -13.5280    0.0000 C   0  0
   24.0660  -13.1160    0.0000 C   0  0
   24.7810  -13.5280    0.0000 C   0  0
   25.4960  -13.1160    0.0000 C   0  0
   26.2100  -13.5280    0.0000 C   0  0
   26.9240  -13.1160    0.0000 C   0  0
   27.6390  -13.5280    0.0000 C   0  0
   28.3530  -13.1160    0.0000 C   0  0
   29.0680  -13.5280    0.0000 C   0  0
   29.7820  -13.1160    0.0000 C   0  0
   30.4970  -13.5280    0.0000 C   0  0
   31.2110  -13.1160    0.0000 C   0  0
   31.9260  -13.5280    0.0000 C   0  0
   32.6400  -13.1160    0.0000 C   0  0
   33.3550  -13.5280    0.0000 C   0  0
   33.3550  -14.3530    0.0000 O   0  0
   47.6440  -13.5280    0.0000 C   0  0
   46.9300  -13.1160    0.0000 C   0  0
   46.2150  -13.5280    0.0000 C   0  0
   45.5010  -13.1160    0.0000 C   0  0
   44.7860  -13.5280    0.0000 C   0  0
   44.0720  -13.1160    0.0000 C   0  0
   43.3570  -13.5280    0.0000 C   0  0
   42.6430  -13.1160    0.0000 C   0  0
   41.9280  -13.5280    0.0000 C   0  0
   41.2140  -13.1160    0.0000 C   0  0
   40.4990  -13.5280    0.0000 C   0  0
   39.7850  -13.1160    0.0000 C   0  0
   39.0700  -13.5280    0.0000 C   0  0
   38.3560  -13.1160    0.0000 C   0  0
   37.6420  -13.5280    0.0000 C   0  0
   36.9270  -13.1160    0.0000 C   0  0
   36.9270  -12.2900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PE(15:0/16:0)

> <Source_Id>
HMDB08890

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15563

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   33.5020   -4.1460    0.0000 C   0  0
   33.5020   -3.3210    0.0000 C   0  0  1  0  0  0
   32.7880   -2.9090    0.0000 C   0  0
   32.7880   -4.5590    0.0000 O   0  0
   32.0730   -3.3210    0.0000 O   0  0
   34.2170   -2.9090    0.0000 O   0  0
   32.7880   -5.3840    0.0000 P   0  0
   33.6130   -5.3840    0.0000 O   0  0
   31.9630   -5.3840    0.0000 O   0  0
   32.7880   -6.2090    0.0000 O   0  0
   32.0730   -6.6210    0.0000 C   0  0
   32.0730   -7.4460    0.0000 C   0  0
   31.3590   -7.8590    0.0000 N   0  0
   21.3560   -2.9090    0.0000 C   0  0
   22.0710   -3.3210    0.0000 C   0  0
   22.7850   -2.9090    0.0000 C   0  0
   23.5000   -3.3210    0.0000 C   0  0
   24.2140   -2.9090    0.0000 C   0  0
   24.9280   -3.3210    0.0000 C   0  0
   25.6430   -2.9090    0.0000 C   0  0
   26.3580   -3.3210    0.0000 C   0  0
   27.0720   -2.9090    0.0000 C   0  0
   27.7860   -3.3210    0.0000 C   0  0
   28.5010   -2.9090    0.0000 C   0  0
   29.2150   -3.3210    0.0000 C   0  0
   29.9300   -2.9090    0.0000 C   0  0
   30.6440   -3.3210    0.0000 C   0  0
   31.3590   -2.9090    0.0000 C   0  0
   31.3590   -2.0840    0.0000 O   0  0
   39.2180    0.8040    0.0000 C   0  0
   39.9320    0.3910    0.0000 C   0  0
   39.9320   -0.4340    0.0000 C   0  0
   40.6470   -0.8460    0.0000 C   0  0
   40.6470   -1.6710    0.0000 C   0  0
   41.3610   -2.0840    0.0000 C   0  0
   41.3610   -2.9090    0.0000 C   0  0
   40.6470   -3.3210    0.0000 C   0  0
   39.9320   -2.9090    0.0000 C   0  0
   39.2180   -3.3210    0.0000 C   0  0
   38.5040   -2.9090    0.0000 C   0  0
   37.7890   -3.3210    0.0000 C   0  0
   37.0750   -2.9090    0.0000 C   0  0
   36.3600   -3.3210    0.0000 C   0  0
   35.6460   -2.9090    0.0000 C   0  0
   34.9310   -3.3210    0.0000 C   0  0
   34.9310   -4.1460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PE(15:0/16:1(9Z))

> <Source_Id>
HMDB08891

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15564

> <Molecular_Formula>
C36H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.483906

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   35.5850  -12.6060    0.0000 C   0  0
   35.5850  -13.4310    0.0000 C   0  0  1  0  0  0
   34.8710  -13.8440    0.0000 C   0  0
   36.3000  -12.1940    0.0000 O   0  0
   34.1560  -13.4310    0.0000 O   0  0
   36.3000  -13.8440    0.0000 O   0  0
   36.3000  -11.3680    0.0000 P   0  0
   35.4750  -11.3680    0.0000 O   0  0
   37.1250  -11.3680    0.0000 O   0  0
   36.3000  -10.5440    0.0000 O   0  0
   37.0140  -10.1310    0.0000 C   0  0
   37.0140   -9.3060    0.0000 C   0  0
   37.7290   -8.8940    0.0000 N   0  0
   23.4390  -13.8440    0.0000 C   0  0
   24.1540  -13.4310    0.0000 C   0  0
   24.8680  -13.8440    0.0000 C   0  0
   25.5830  -13.4310    0.0000 C   0  0
   26.2970  -13.8440    0.0000 C   0  0
   27.0120  -13.4310    0.0000 C   0  0
   27.7260  -13.8440    0.0000 C   0  0
   28.4410  -13.4310    0.0000 C   0  0
   29.1550  -13.8440    0.0000 C   0  0
   29.8700  -13.4310    0.0000 C   0  0
   30.5840  -13.8440    0.0000 C   0  0
   31.2980  -13.4310    0.0000 C   0  0
   32.0130  -13.8440    0.0000 C   0  0
   32.7280  -13.4310    0.0000 C   0  0
   33.4420  -13.8440    0.0000 C   0  0
   33.4420  -14.6680    0.0000 O   0  0
   49.1600  -13.8440    0.0000 C   0  0
   48.4460  -13.4310    0.0000 C   0  0
   47.7310  -13.8440    0.0000 C   0  0
   47.0170  -13.4310    0.0000 C   0  0
   46.3020  -13.8440    0.0000 C   0  0
   45.5880  -13.4310    0.0000 C   0  0
   44.8740  -13.8440    0.0000 C   0  0
   44.1590  -13.4310    0.0000 C   0  0
   43.4440  -13.8440    0.0000 C   0  0
   42.7300  -13.4310    0.0000 C   0  0
   42.0160  -13.8440    0.0000 C   0  0
   41.3010  -13.4310    0.0000 C   0  0
   40.5870  -13.8440    0.0000 C   0  0
   39.8720  -13.4310    0.0000 C   0  0
   39.1580  -13.8440    0.0000 C   0  0
   38.4430  -13.4310    0.0000 C   0  0
   37.7290  -13.8440    0.0000 C   0  0
   37.0140  -13.4310    0.0000 C   0  0
   37.0140  -12.6060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:0)

> <Source_Id>
HMDB08892

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15565

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.6250   -3.8870    0.0000 C   0  0
   33.6250   -3.0620    0.0000 C   0  0  1  0  0  0
   32.9100   -2.6500    0.0000 C   0  0
   32.9100   -4.3000    0.0000 O   0  0
   32.1960   -3.0620    0.0000 O   0  0
   34.3390   -2.6500    0.0000 O   0  0
   32.9100   -5.1240    0.0000 P   0  0
   33.7360   -5.1240    0.0000 O   0  0
   32.0860   -5.1240    0.0000 O   0  0
   32.9100   -5.9500    0.0000 O   0  0
   32.1960   -6.3620    0.0000 C   0  0
   32.1960   -7.1870    0.0000 C   0  0
   31.4820   -7.6000    0.0000 N   0  0
   21.4790   -2.6500    0.0000 C   0  0
   22.1930   -3.0620    0.0000 C   0  0
   22.9080   -2.6500    0.0000 C   0  0
   23.6220   -3.0620    0.0000 C   0  0
   24.3370   -2.6500    0.0000 C   0  0
   25.0510   -3.0620    0.0000 C   0  0
   25.7660   -2.6500    0.0000 C   0  0
   26.4800   -3.0620    0.0000 C   0  0
   27.1950   -2.6500    0.0000 C   0  0
   27.9090   -3.0620    0.0000 C   0  0
   28.6240   -2.6500    0.0000 C   0  0
   29.3380   -3.0620    0.0000 C   0  0
   30.0530   -2.6500    0.0000 C   0  0
   30.7670   -3.0620    0.0000 C   0  0
   31.4820   -2.6500    0.0000 C   0  0
   31.4820   -1.8240    0.0000 O   0  0
   40.7700    1.0630    0.0000 C   0  0
   41.4840    0.6500    0.0000 C   0  0
   41.4840   -0.1740    0.0000 C   0  0
   42.1990   -0.5870    0.0000 C   0  0
   42.1990   -1.4120    0.0000 C   0  0
   42.9130   -1.8240    0.0000 C   0  0
   42.9130   -2.6500    0.0000 C   0  0
   42.1990   -3.0620    0.0000 C   0  0
   41.4840   -2.6500    0.0000 C   0  0
   40.7700   -3.0620    0.0000 C   0  0
   40.0550   -2.6500    0.0000 C   0  0
   39.3410   -3.0620    0.0000 C   0  0
   38.6260   -2.6500    0.0000 C   0  0
   37.9120   -3.0620    0.0000 C   0  0
   37.1970   -2.6500    0.0000 C   0  0
   36.4830   -3.0620    0.0000 C   0  0
   35.7680   -2.6500    0.0000 C   0  0
   35.0540   -3.0620    0.0000 C   0  0
   35.0540   -3.8870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:1(11Z))

> <Source_Id>
HMDB08893

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15566

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.2460   -3.8720    0.0000 C   0  0
   33.2460   -3.0470    0.0000 C   0  0  1  0  0  0
   32.5320   -2.6350    0.0000 C   0  0
   32.5320   -4.2850    0.0000 O   0  0
   31.8170   -3.0470    0.0000 O   0  0
   33.9610   -2.6350    0.0000 O   0  0
   32.5320   -5.1100    0.0000 P   0  0
   33.3570   -5.1100    0.0000 O   0  0
   31.7070   -5.1100    0.0000 O   0  0
   32.5320   -5.9350    0.0000 O   0  0
   31.8170   -6.3470    0.0000 C   0  0
   31.8170   -7.1720    0.0000 C   0  0
   31.1030   -7.5850    0.0000 N   0  0
   21.1000   -2.6350    0.0000 C   0  0
   21.8150   -3.0470    0.0000 C   0  0
   22.5290   -2.6350    0.0000 C   0  0
   23.2440   -3.0470    0.0000 C   0  0
   23.9580   -2.6350    0.0000 C   0  0
   24.6720   -3.0470    0.0000 C   0  0
   25.3870   -2.6350    0.0000 C   0  0
   26.1010   -3.0470    0.0000 C   0  0
   26.8160   -2.6350    0.0000 C   0  0
   27.5300   -3.0470    0.0000 C   0  0
   28.2450   -2.6350    0.0000 C   0  0
   28.9590   -3.0470    0.0000 C   0  0
   29.6740   -2.6350    0.0000 C   0  0
   30.3880   -3.0470    0.0000 C   0  0
   31.1030   -2.6350    0.0000 C   0  0
   31.1030   -1.8100    0.0000 O   0  0
   38.2470    2.3150    0.0000 C   0  0
   38.9620    1.9030    0.0000 C   0  0
   38.9620    1.0780    0.0000 C   0  0
   39.6760    0.6650    0.0000 C   0  0
   39.6760   -0.1600    0.0000 C   0  0
   40.3910   -0.5720    0.0000 C   0  0
   40.3910   -1.3970    0.0000 C   0  0
   41.1050   -1.8100    0.0000 C   0  0
   41.1050   -2.6350    0.0000 C   0  0
   40.3910   -3.0470    0.0000 C   0  0
   39.6760   -2.6350    0.0000 C   0  0
   38.9620   -3.0470    0.0000 C   0  0
   38.2470   -2.6350    0.0000 C   0  0
   37.5330   -3.0470    0.0000 C   0  0
   36.8180   -2.6350    0.0000 C   0  0
   36.1040   -3.0470    0.0000 C   0  0
   35.3900   -2.6350    0.0000 C   0  0
   34.6750   -3.0470    0.0000 C   0  0
   34.6750   -3.8720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:1(9Z))

> <Source_Id>
HMDB08894

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15567

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.4230   -3.9450    0.0000 C   0  0
   33.4230   -3.1200    0.0000 C   0  0  1  0  0  0
   32.7080   -2.7080    0.0000 C   0  0
   32.7080   -4.3580    0.0000 O   0  0
   31.9940   -3.1200    0.0000 O   0  0
   34.1370   -2.7080    0.0000 O   0  0
   32.7080   -5.1830    0.0000 P   0  0
   33.5330   -5.1830    0.0000 O   0  0
   31.8830   -5.1830    0.0000 O   0  0
   32.7080   -6.0080    0.0000 O   0  0
   31.9940   -6.4200    0.0000 C   0  0
   31.9940   -7.2450    0.0000 C   0  0
   31.2800   -7.6580    0.0000 N   0  0
   21.2770   -2.7080    0.0000 C   0  0
   21.9910   -3.1200    0.0000 C   0  0
   22.7060   -2.7080    0.0000 C   0  0
   23.4200   -3.1200    0.0000 C   0  0
   24.1350   -2.7080    0.0000 C   0  0
   24.8490   -3.1200    0.0000 C   0  0
   25.5640   -2.7080    0.0000 C   0  0
   26.2780   -3.1200    0.0000 C   0  0
   26.9930   -2.7080    0.0000 C   0  0
   27.7070   -3.1200    0.0000 C   0  0
   28.4220   -2.7080    0.0000 C   0  0
   29.1360   -3.1200    0.0000 C   0  0
   29.8510   -2.7080    0.0000 C   0  0
   30.5650   -3.1200    0.0000 C   0  0
   31.2800   -2.7080    0.0000 C   0  0
   31.2800   -1.8830    0.0000 O   0  0
   38.4240   -0.2330    0.0000 C   0  0
   39.1390   -0.6450    0.0000 C   0  0
   39.8530   -0.2330    0.0000 C   0  0
   40.5680   -0.6450    0.0000 C   0  0
   41.2820   -0.2330    0.0000 C   0  0
   41.9970   -0.6450    0.0000 C   0  0
   41.9970   -1.4700    0.0000 C   0  0
   41.2820   -1.8830    0.0000 C   0  0
   41.2820   -2.7080    0.0000 C   0  0
   40.5680   -3.1200    0.0000 C   0  0
   39.8530   -2.7080    0.0000 C   0  0
   39.1390   -3.1200    0.0000 C   0  0
   38.4240   -2.7080    0.0000 C   0  0
   37.7100   -3.1200    0.0000 C   0  0
   36.9950   -2.7080    0.0000 C   0  0
   36.2810   -3.1200    0.0000 C   0  0
   35.5660   -2.7080    0.0000 C   0  0
   34.8520   -3.1200    0.0000 C   0  0
   34.8520   -3.9450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:2(9Z,12Z))

> <Source_Id>
HMDB08895

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15568

> <Molecular_Formula>
C38H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   34.8530  -11.5620    0.0000 C   0  0
   34.8530  -12.3870    0.0000 C   0  0  1  0  0  0
   34.1380  -12.8000    0.0000 C   0  0
   35.5670  -11.1500    0.0000 O   0  0
   33.4240  -12.3870    0.0000 O   0  0
   35.5670  -12.8000    0.0000 O   0  0
   35.5670  -10.3250    0.0000 P   0  0
   34.7420  -10.3250    0.0000 O   0  0
   36.3920  -10.3250    0.0000 O   0  0
   35.5670   -9.5000    0.0000 O   0  0
   36.2820   -9.0870    0.0000 C   0  0
   36.2820   -8.2620    0.0000 C   0  0
   36.9960   -7.8500    0.0000 N   0  0
   22.7070  -12.8000    0.0000 C   0  0
   23.4210  -12.3870    0.0000 C   0  0
   24.1360  -12.8000    0.0000 C   0  0
   24.8500  -12.3870    0.0000 C   0  0
   25.5650  -12.8000    0.0000 C   0  0
   26.2790  -12.3870    0.0000 C   0  0
   26.9940  -12.8000    0.0000 C   0  0
   27.7080  -12.3870    0.0000 C   0  0
   28.4230  -12.8000    0.0000 C   0  0
   29.1370  -12.3870    0.0000 C   0  0
   29.8520  -12.8000    0.0000 C   0  0
   30.5660  -12.3870    0.0000 C   0  0
   31.2810  -12.8000    0.0000 C   0  0
   31.9950  -12.3870    0.0000 C   0  0
   32.7100  -12.8000    0.0000 C   0  0
   32.7100  -13.6250    0.0000 O   0  0
   37.7110  -11.5620    0.0000 C   0  0
   38.4250  -11.1500    0.0000 C   0  0
   38.4250  -10.3250    0.0000 C   0  0
   39.1400   -9.9120    0.0000 C   0  0
   39.1400   -9.0870    0.0000 C   0  0
   39.8540   -8.6750    0.0000 C   0  0
   40.5690   -9.0870    0.0000 C   0  0
   40.5690   -9.9120    0.0000 C   0  0
   41.2830  -10.3250    0.0000 C   0  0
   41.2830  -11.1500    0.0000 C   0  0
   40.5690  -11.5620    0.0000 C   0  0
   40.5690  -12.3870    0.0000 C   0  0
   39.8540  -12.8000    0.0000 C   0  0
   39.1400  -12.3870    0.0000 C   0  0
   38.4250  -12.8000    0.0000 C   0  0
   37.7110  -12.3870    0.0000 C   0  0
   36.9960  -12.8000    0.0000 C   0  0
   36.2820  -12.3870    0.0000 C   0  0
   36.2820  -11.5620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08896

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15569

> <Molecular_Formula>
C38H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.483906

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   33.4230   -3.8370    0.0000 C   0  0
   33.4230   -3.0120    0.0000 C   0  0  1  0  0  0
   32.7080   -2.6000    0.0000 C   0  0
   32.7080   -4.2500    0.0000 O   0  0
   31.9940   -3.0120    0.0000 O   0  0
   34.1370   -2.6000    0.0000 O   0  0
   32.7080   -5.0750    0.0000 P   0  0
   33.5330   -5.0750    0.0000 O   0  0
   31.8830   -5.0750    0.0000 O   0  0
   32.7080   -5.9000    0.0000 O   0  0
   31.9940   -6.3120    0.0000 C   0  0
   31.9940   -7.1370    0.0000 C   0  0
   31.2800   -7.5500    0.0000 N   0  0
   21.2770   -2.6000    0.0000 C   0  0
   21.9910   -3.0120    0.0000 C   0  0
   22.7060   -2.6000    0.0000 C   0  0
   23.4200   -3.0120    0.0000 C   0  0
   24.1350   -2.6000    0.0000 C   0  0
   24.8490   -3.0120    0.0000 C   0  0
   25.5640   -2.6000    0.0000 C   0  0
   26.2780   -3.0120    0.0000 C   0  0
   26.9930   -2.6000    0.0000 C   0  0
   27.7070   -3.0120    0.0000 C   0  0
   28.4220   -2.6000    0.0000 C   0  0
   29.1360   -3.0120    0.0000 C   0  0
   29.8510   -2.6000    0.0000 C   0  0
   30.5650   -3.0120    0.0000 C   0  0
   31.2800   -2.6000    0.0000 C   0  0
   31.2800   -1.7750    0.0000 O   0  0
   39.1390    1.1130    0.0000 C   0  0
   39.8530    0.7000    0.0000 C   0  0
   40.5680    1.1130    0.0000 C   0  0
   41.2820    0.7000    0.0000 C   0  0
   41.2820   -0.1250    0.0000 C   0  0
   41.9970   -0.5370    0.0000 C   0  0
   41.9970   -1.3620    0.0000 C   0  0
   41.2820   -1.7750    0.0000 C   0  0
   41.2820   -2.6000    0.0000 C   0  0
   40.5680   -3.0120    0.0000 C   0  0
   39.8530   -2.6000    0.0000 C   0  0
   39.1390   -3.0120    0.0000 C   0  0
   38.4240   -2.6000    0.0000 C   0  0
   37.7100   -3.0120    0.0000 C   0  0
   36.9950   -2.6000    0.0000 C   0  0
   36.2810   -3.0120    0.0000 C   0  0
   35.5660   -2.6000    0.0000 C   0  0
   34.8520   -3.0120    0.0000 C   0  0
   34.8520   -3.8370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08897

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15570

> <Molecular_Formula>
C38H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.483906

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   34.8530  -11.4370    0.0000 C   0  0
   34.8530  -12.2620    0.0000 C   0  0  1  0  0  0
   34.1380  -12.6750    0.0000 C   0  0
   35.5670  -11.0250    0.0000 O   0  0
   33.4240  -12.2620    0.0000 O   0  0
   35.5670  -12.6750    0.0000 O   0  0
   35.5670  -10.2000    0.0000 P   0  0
   34.7420  -10.2000    0.0000 O   0  0
   36.3920  -10.2000    0.0000 O   0  0
   35.5670   -9.3750    0.0000 O   0  0
   36.2820   -8.9620    0.0000 C   0  0
   36.2820   -8.1370    0.0000 C   0  0
   36.9960   -7.7250    0.0000 N   0  0
   22.7070  -12.6750    0.0000 C   0  0
   23.4210  -12.2620    0.0000 C   0  0
   24.1360  -12.6750    0.0000 C   0  0
   24.8500  -12.2620    0.0000 C   0  0
   25.5650  -12.6750    0.0000 C   0  0
   26.2790  -12.2620    0.0000 C   0  0
   26.9940  -12.6750    0.0000 C   0  0
   27.7080  -12.2620    0.0000 C   0  0
   28.4230  -12.6750    0.0000 C   0  0
   29.1370  -12.2620    0.0000 C   0  0
   29.8520  -12.6750    0.0000 C   0  0
   30.5660  -12.2620    0.0000 C   0  0
   31.2810  -12.6750    0.0000 C   0  0
   31.9950  -12.2620    0.0000 C   0  0
   32.7100  -12.6750    0.0000 C   0  0
   32.7100  -13.5000    0.0000 O   0  0
   36.9960  -10.2000    0.0000 C   0  0
   37.7110   -9.7870    0.0000 C   0  0
   37.7110   -8.9620    0.0000 C   0  0
   38.4250   -8.5500    0.0000 C   0  0
   39.1400   -8.9620    0.0000 C   0  0
   39.8540   -8.5500    0.0000 C   0  0
   40.5690   -8.9620    0.0000 C   0  0
   40.5690   -9.7870    0.0000 C   0  0
   41.2830  -10.2000    0.0000 C   0  0
   41.2830  -11.0250    0.0000 C   0  0
   40.5690  -11.4370    0.0000 C   0  0
   40.5690  -12.2620    0.0000 C   0  0
   39.8540  -12.6750    0.0000 C   0  0
   39.1400  -12.2620    0.0000 C   0  0
   38.4250  -12.6750    0.0000 C   0  0
   37.7110  -12.2620    0.0000 C   0  0
   36.9960  -12.6750    0.0000 C   0  0
   36.2820  -12.2620    0.0000 C   0  0
   36.2820  -11.4370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(15:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08898

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15571

> <Molecular_Formula>
C38H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.468256

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   35.6580  -12.9250    0.0000 C   0  0
   35.6580  -13.7500    0.0000 C   0  0  1  0  0  0
   34.9440  -14.1620    0.0000 C   0  0
   36.3730  -12.5120    0.0000 O   0  0
   34.2290  -13.7500    0.0000 O   0  0
   36.3730  -14.1620    0.0000 O   0  0
   36.3730  -11.6870    0.0000 P   0  0
   35.5480  -11.6870    0.0000 O   0  0
   37.1980  -11.6870    0.0000 O   0  0
   36.3730  -10.8620    0.0000 O   0  0
   37.0870  -10.4500    0.0000 C   0  0
   37.0870   -9.6250    0.0000 C   0  0
   37.8020   -9.2120    0.0000 N   0  0
   23.5120  -14.1620    0.0000 C   0  0
   24.2270  -13.7500    0.0000 C   0  0
   24.9410  -14.1620    0.0000 C   0  0
   25.6560  -13.7500    0.0000 C   0  0
   26.3700  -14.1620    0.0000 C   0  0
   27.0850  -13.7500    0.0000 C   0  0
   27.7990  -14.1620    0.0000 C   0  0
   28.5140  -13.7500    0.0000 C   0  0
   29.2280  -14.1620    0.0000 C   0  0
   29.9420  -13.7500    0.0000 C   0  0
   30.6570  -14.1620    0.0000 C   0  0
   31.3720  -13.7500    0.0000 C   0  0
   32.0860  -14.1620    0.0000 C   0  0
   32.8000  -13.7500    0.0000 C   0  0
   33.5150  -14.1620    0.0000 C   0  0
   33.5150  -14.9870    0.0000 O   0  0
   50.6620  -14.1620    0.0000 C   0  0
   49.9480  -13.7500    0.0000 C   0  0
   49.2330  -14.1620    0.0000 C   0  0
   48.5190  -13.7500    0.0000 C   0  0
   47.8040  -14.1620    0.0000 C   0  0
   47.0900  -13.7500    0.0000 C   0  0
   46.3750  -14.1620    0.0000 C   0  0
   45.6610  -13.7500    0.0000 C   0  0
   44.9460  -14.1620    0.0000 C   0  0
   44.2320  -13.7500    0.0000 C   0  0
   43.5180  -14.1620    0.0000 C   0  0
   42.8030  -13.7500    0.0000 C   0  0
   42.0880  -14.1620    0.0000 C   0  0
   41.3740  -13.7500    0.0000 C   0  0
   40.6600  -14.1620    0.0000 C   0  0
   39.9450  -13.7500    0.0000 C   0  0
   39.2310  -14.1620    0.0000 C   0  0
   38.5160  -13.7500    0.0000 C   0  0
   37.8020  -14.1620    0.0000 C   0  0
   37.0870  -13.7500    0.0000 C   0  0
   37.0870  -12.9250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:0)

> <Source_Id>
HMDB08899

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15572

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.3670   -3.6060    0.0000 C   0  0
   33.3670   -2.7810    0.0000 C   0  0  1  0  0  0
   32.6520   -2.3680    0.0000 C   0  0
   32.6520   -4.0190    0.0000 O   0  0
   31.9380   -2.7810    0.0000 O   0  0
   34.0810   -2.3680    0.0000 O   0  0
   32.6520   -4.8440    0.0000 P   0  0
   33.4770   -4.8440    0.0000 O   0  0
   31.8270   -4.8440    0.0000 O   0  0
   32.6520   -5.6680    0.0000 O   0  0
   31.9380   -6.0810    0.0000 C   0  0
   31.9380   -6.9060    0.0000 C   0  0
   31.2230   -7.3180    0.0000 N   0  0
   21.2210   -2.3680    0.0000 C   0  0
   21.9350   -2.7810    0.0000 C   0  0
   22.6500   -2.3680    0.0000 C   0  0
   23.3640   -2.7810    0.0000 C   0  0
   24.0780   -2.3680    0.0000 C   0  0
   24.7930   -2.7810    0.0000 C   0  0
   25.5070   -2.3680    0.0000 C   0  0
   26.2220   -2.7810    0.0000 C   0  0
   26.9360   -2.3680    0.0000 C   0  0
   27.6510   -2.7810    0.0000 C   0  0
   28.3650   -2.3680    0.0000 C   0  0
   29.0800   -2.7810    0.0000 C   0  0
   29.7940   -2.3680    0.0000 C   0  0
   30.5090   -2.7810    0.0000 C   0  0
   31.2230   -2.3680    0.0000 C   0  0
   31.2230   -1.5440    0.0000 O   0  0
   39.7970    2.5820    0.0000 C   0  0
   40.5110    2.1690    0.0000 C   0  0
   40.5110    1.3440    0.0000 C   0  0
   41.2260    0.9320    0.0000 C   0  0
   41.2260    0.1060    0.0000 C   0  0
   41.9400   -0.3060    0.0000 C   0  0
   41.9400   -1.1310    0.0000 C   0  0
   42.6550   -1.5440    0.0000 C   0  0
   42.6550   -2.3680    0.0000 C   0  0
   41.9400   -2.7810    0.0000 C   0  0
   41.2260   -2.3680    0.0000 C   0  0
   40.5110   -2.7810    0.0000 C   0  0
   39.7970   -2.3680    0.0000 C   0  0
   39.0820   -2.7810    0.0000 C   0  0
   38.3680   -2.3680    0.0000 C   0  0
   37.6530   -2.7810    0.0000 C   0  0
   36.9390   -2.3680    0.0000 C   0  0
   36.2240   -2.7810    0.0000 C   0  0
   35.5100   -2.3680    0.0000 C   0  0
   34.7960   -2.7810    0.0000 C   0  0
   34.7960   -3.6060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:1(11Z))

> <Source_Id>
HMDB08900

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15573

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.5360   -3.6760    0.0000 C   0  0
   33.5360   -2.8510    0.0000 C   0  0  1  0  0  0
   32.8220   -2.4380    0.0000 C   0  0
   32.8220   -4.0880    0.0000 O   0  0
   32.1080   -2.8510    0.0000 O   0  0
   34.2510   -2.4380    0.0000 O   0  0
   32.8220   -4.9140    0.0000 P   0  0
   33.6470   -4.9140    0.0000 O   0  0
   31.9970   -4.9140    0.0000 O   0  0
   32.8220   -5.7380    0.0000 O   0  0
   32.1080   -6.1510    0.0000 C   0  0
   32.1080   -6.9760    0.0000 C   0  0
   31.3930   -7.3880    0.0000 N   0  0
   21.3900   -2.4380    0.0000 C   0  0
   22.1050   -2.8510    0.0000 C   0  0
   22.8190   -2.4380    0.0000 C   0  0
   23.5340   -2.8510    0.0000 C   0  0
   24.2480   -2.4380    0.0000 C   0  0
   24.9630   -2.8510    0.0000 C   0  0
   25.6770   -2.4380    0.0000 C   0  0
   26.3920   -2.8510    0.0000 C   0  0
   27.1060   -2.4380    0.0000 C   0  0
   27.8210   -2.8510    0.0000 C   0  0
   28.5350   -2.4380    0.0000 C   0  0
   29.2500   -2.8510    0.0000 C   0  0
   29.9640   -2.4380    0.0000 C   0  0
   30.6790   -2.8510    0.0000 C   0  0
   31.3930   -2.4380    0.0000 C   0  0
   31.3930   -1.6140    0.0000 O   0  0
   39.9670    0.0360    0.0000 C   0  0
   40.6810   -0.3760    0.0000 C   0  0
   41.3960    0.0360    0.0000 C   0  0
   42.1100   -0.3760    0.0000 C   0  0
   42.8250    0.0360    0.0000 C   0  0
   43.5390   -0.3760    0.0000 C   0  0
   43.5390   -1.2010    0.0000 C   0  0
   42.8250   -1.6140    0.0000 C   0  0
   42.8250   -2.4380    0.0000 C   0  0
   42.1100   -2.8510    0.0000 C   0  0
   41.3960   -2.4380    0.0000 C   0  0
   40.6810   -2.8510    0.0000 C   0  0
   39.9670   -2.4380    0.0000 C   0  0
   39.2520   -2.8510    0.0000 C   0  0
   38.5380   -2.4380    0.0000 C   0  0
   37.8230   -2.8510    0.0000 C   0  0
   37.1090   -2.4380    0.0000 C   0  0
   36.3940   -2.8510    0.0000 C   0  0
   35.6800   -2.4380    0.0000 C   0  0
   34.9650   -2.8510    0.0000 C   0  0
   34.9650   -3.6760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:2(11Z,14Z))

> <Source_Id>
HMDB08901

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15574

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.7040  -11.5250    0.0000 C   0  0
   14.9690  -11.9000    0.0000 C   0  0  1  0  0  0
   14.2770  -11.4500    0.0000 C   0  0
   16.3960  -11.9740    0.0000 O   0  0
   13.5420  -11.8250    0.0000 O   0  0
   14.9260  -12.7240    0.0000 O   0  0
   17.1310  -11.6000    0.0000 P   0  0
   17.5060  -12.3350    0.0000 O   0  0
   16.7570  -10.8650    0.0000 O   0  0
   17.8660  -11.2260    0.0000 O   0  0
   18.5580  -11.6750    0.0000 C   0  0
   19.2930  -11.3000    0.0000 C   0  0
   19.9850  -11.7500    0.0000 N   0  0
    2.8610  -10.8510    0.0000 C   0  0
    3.5530  -11.3000    0.0000 C   0  0
    4.2880  -10.9260    0.0000 C   0  0
    4.9800  -11.3750    0.0000 C   0  0
    5.7150  -11.0010    0.0000 C   0  0
    6.4070  -11.4500    0.0000 C   0  0
    7.1420  -11.0760    0.0000 C   0  0
    7.8340  -11.5250    0.0000 C   0  0
    8.5690  -11.1510    0.0000 C   0  0
    9.2610  -11.6000    0.0000 C   0  0
    9.9960  -11.2260    0.0000 C   0  0
   10.6880  -11.6750    0.0000 C   0  0
   11.4230  -11.3000    0.0000 C   0  0
   12.1150  -11.7500    0.0000 C   0  0
   12.8500  -11.3750    0.0000 C   0  0
   12.8930  -10.5520    0.0000 O   0  0
   21.1530  -16.7680    0.0000 C   0  0
   20.4180  -17.1420    0.0000 C   0  0
   19.7260  -16.6930    0.0000 C   0  0
   18.9900  -17.0680    0.0000 C   0  0
   18.2990  -16.6180    0.0000 C   0  0
   17.5640  -16.9930    0.0000 C   0  0
   16.8720  -16.5430    0.0000 C   0  0
   16.1370  -16.9180    0.0000 C   0  0
   16.0930  -17.7420    0.0000 C   0  0
   15.3580  -18.1160    0.0000 C   0  0
   14.6660  -17.6670    0.0000 C   0  0
   13.9310  -18.0410    0.0000 C   0  0
   13.2390  -17.5920    0.0000 C   0  0
   13.2830  -16.7680    0.0000 C   0  0
   12.5910  -16.3180    0.0000 C   0  0
   12.6340  -15.4950    0.0000 C   0  0
   13.3690  -15.1200    0.0000 C   0  0
   13.4120  -14.2960    0.0000 C   0  0
   14.1480  -13.9220    0.0000 C   0  0
   14.1910  -13.0980    0.0000 C   0  0
   13.4990  -12.6490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08902

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15575

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   34.9550  -11.9220    0.0000 C   0  0
   34.9550  -12.7470    0.0000 C   0  0  1  0  0  0
   34.2400  -13.1600    0.0000 C   0  0
   35.6690  -11.5100    0.0000 O   0  0
   33.5260  -12.7470    0.0000 O   0  0
   35.6690  -13.1600    0.0000 O   0  0
   35.6690  -10.6850    0.0000 P   0  0
   34.8440  -10.6850    0.0000 O   0  0
   36.4940  -10.6850    0.0000 O   0  0
   35.6690   -9.8600    0.0000 O   0  0
   36.3840   -9.4470    0.0000 C   0  0
   36.3840   -8.6220    0.0000 C   0  0
   37.0980   -8.2100    0.0000 N   0  0
   22.8090  -13.1600    0.0000 C   0  0
   23.5230  -12.7470    0.0000 C   0  0
   24.2380  -13.1600    0.0000 C   0  0
   24.9520  -12.7470    0.0000 C   0  0
   25.6660  -13.1600    0.0000 C   0  0
   26.3810  -12.7470    0.0000 C   0  0
   27.0950  -13.1600    0.0000 C   0  0
   27.8100  -12.7470    0.0000 C   0  0
   28.5240  -13.1600    0.0000 C   0  0
   29.2390  -12.7470    0.0000 C   0  0
   29.9530  -13.1600    0.0000 C   0  0
   30.6680  -12.7470    0.0000 C   0  0
   31.3820  -13.1600    0.0000 C   0  0
   32.0970  -12.7470    0.0000 C   0  0
   32.8110  -13.1600    0.0000 C   0  0
   32.8110  -13.9850    0.0000 O   0  0
   39.2410  -11.9220    0.0000 C   0  0
   39.9560  -11.5100    0.0000 C   0  0
   39.9560  -10.6850    0.0000 C   0  0
   40.6700  -10.2720    0.0000 C   0  0
   40.6700   -9.4470    0.0000 C   0  0
   41.3850   -9.0350    0.0000 C   0  0
   42.0990   -9.4470    0.0000 C   0  0
   42.0990  -10.2720    0.0000 C   0  0
   42.8140  -10.6850    0.0000 C   0  0
   42.8140  -11.5100    0.0000 C   0  0
   42.0990  -11.9220    0.0000 C   0  0
   42.0990  -12.7470    0.0000 C   0  0
   41.3850  -13.1600    0.0000 C   0  0
   40.6700  -12.7470    0.0000 C   0  0
   39.9560  -13.1600    0.0000 C   0  0
   39.2410  -12.7470    0.0000 C   0  0
   38.5270  -13.1600    0.0000 C   0  0
   37.8120  -12.7470    0.0000 C   0  0
   37.0980  -13.1600    0.0000 C   0  0
   36.3840  -12.7470    0.0000 C   0  0
   36.3840  -11.9220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08903

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15576

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.1890  -11.3850    0.0000 C   0  0
   15.4540  -11.7600    0.0000 C   0  0  1  0  0  0
   14.7620  -11.3100    0.0000 C   0  0
   16.8810  -11.8340    0.0000 O   0  0
   14.0270  -11.6850    0.0000 O   0  0
   15.4110  -12.5830    0.0000 O   0  0
   17.6160  -11.4600    0.0000 P   0  0
   17.9910  -12.1950    0.0000 O   0  0
   17.2420  -10.7250    0.0000 O   0  0
   18.3520  -11.0850    0.0000 O   0  0
   19.0430  -11.5350    0.0000 C   0  0
   19.7780  -11.1600    0.0000 C   0  0
   20.4700  -11.6100    0.0000 N   0  0
    3.3470  -10.7110    0.0000 C   0  0
    4.0380  -11.1600    0.0000 C   0  0
    4.7740  -10.7860    0.0000 C   0  0
    5.4660  -11.2350    0.0000 C   0  0
    6.2010  -10.8610    0.0000 C   0  0
    6.8920  -11.3100    0.0000 C   0  0
    7.6280  -10.9360    0.0000 C   0  0
    8.3200  -11.3850    0.0000 C   0  0
    9.0550  -11.0100    0.0000 C   0  0
    9.7460  -11.4600    0.0000 C   0  0
   10.4820  -11.0850    0.0000 C   0  0
   11.1730  -11.5350    0.0000 C   0  0
   11.9080  -11.1600    0.0000 C   0  0
   12.6000  -11.6100    0.0000 C   0  0
   13.3360  -11.2350    0.0000 C   0  0
   13.3790  -10.4110    0.0000 O   0  0
   14.5030  -16.2530    0.0000 C   0  0
   14.5460  -15.4300    0.0000 C   0  0
   15.2810  -15.0550    0.0000 C   0  0
   15.9730  -15.5040    0.0000 C   0  0
   16.7080  -15.1300    0.0000 C   0  0
   17.4000  -15.5790    0.0000 C   0  0
   17.3570  -16.4030    0.0000 C   0  0
   16.6220  -16.7780    0.0000 C   0  0
   16.5790  -17.6020    0.0000 C   0  0
   15.8440  -17.9760    0.0000 C   0  0
   15.1520  -17.5270    0.0000 C   0  0
   14.4160  -17.9010    0.0000 C   0  0
   13.7250  -17.4520    0.0000 C   0  0
   13.7680  -16.6280    0.0000 C   0  0
   13.0760  -16.1780    0.0000 C   0  0
   13.1190  -15.3550    0.0000 C   0  0
   13.8540  -14.9800    0.0000 C   0  0
   13.8980  -14.1560    0.0000 C   0  0
   14.6330  -13.7820    0.0000 C   0  0
   14.6760  -12.9580    0.0000 C   0  0
   13.9840  -12.5080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08904

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15577

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   34.6800  -11.4680    0.0000 C   0  0
   34.6800  -12.2930    0.0000 C   0  0  1  0  0  0
   33.9650  -12.7060    0.0000 C   0  0
   35.3940  -11.0560    0.0000 O   0  0
   33.2510  -12.2930    0.0000 O   0  0
   35.3940  -12.7060    0.0000 O   0  0
   35.3940  -10.2310    0.0000 P   0  0
   34.5690  -10.2310    0.0000 O   0  0
   36.2190  -10.2310    0.0000 O   0  0
   35.3940   -9.4060    0.0000 O   0  0
   36.1090   -8.9930    0.0000 C   0  0
   36.1090   -8.1680    0.0000 C   0  0
   36.8230   -7.7560    0.0000 N   0  0
   22.5340  -12.7060    0.0000 C   0  0
   23.2480  -12.2930    0.0000 C   0  0
   23.9630  -12.7060    0.0000 C   0  0
   24.6770  -12.2930    0.0000 C   0  0
   25.3920  -12.7060    0.0000 C   0  0
   26.1060  -12.2930    0.0000 C   0  0
   26.8200  -12.7060    0.0000 C   0  0
   27.5350  -12.2930    0.0000 C   0  0
   28.2490  -12.7060    0.0000 C   0  0
   28.9640  -12.2930    0.0000 C   0  0
   29.6780  -12.7060    0.0000 C   0  0
   30.3930  -12.2930    0.0000 C   0  0
   31.1070  -12.7060    0.0000 C   0  0
   31.8220  -12.2930    0.0000 C   0  0
   32.5360  -12.7060    0.0000 C   0  0
   32.5360  -13.5310    0.0000 O   0  0
   38.2520  -10.2310    0.0000 C   0  0
   38.9660   -9.8180    0.0000 C   0  0
   38.9660   -8.9930    0.0000 C   0  0
   39.6810   -8.5810    0.0000 C   0  0
   40.3950   -8.9930    0.0000 C   0  0
   41.1100   -8.5810    0.0000 C   0  0
   41.8240   -8.9930    0.0000 C   0  0
   41.8240   -9.8180    0.0000 C   0  0
   42.5390  -10.2310    0.0000 C   0  0
   42.5390  -11.0560    0.0000 C   0  0
   41.8240  -11.4680    0.0000 C   0  0
   41.8240  -12.2930    0.0000 C   0  0
   41.1100  -12.7060    0.0000 C   0  0
   40.3950  -12.2930    0.0000 C   0  0
   39.6810  -12.7060    0.0000 C   0  0
   38.9660  -12.2930    0.0000 C   0  0
   38.2520  -12.7060    0.0000 C   0  0
   37.5380  -12.2930    0.0000 C   0  0
   36.8230  -12.7060    0.0000 C   0  0
   36.1090  -12.2930    0.0000 C   0  0
   36.1090  -11.4680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08905

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15578

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.9140  -11.1710    0.0000 C   0  0
   15.1790  -11.5460    0.0000 C   0  0  1  0  0  0
   14.4880  -11.0960    0.0000 C   0  0
   16.6060  -11.6210    0.0000 O   0  0
   13.7520  -11.4710    0.0000 O   0  0
   15.1360  -12.3700    0.0000 O   0  0
   17.3410  -11.2460    0.0000 P   0  0
   17.7160  -11.9810    0.0000 O   0  0
   16.9670  -10.5110    0.0000 O   0  0
   18.0770  -10.8720    0.0000 O   0  0
   18.7680  -11.3210    0.0000 C   0  0
   19.5040  -10.9470    0.0000 C   0  0
   20.1950  -11.3960    0.0000 N   0  0
    3.0720  -10.4970    0.0000 C   0  0
    3.7640  -10.9470    0.0000 C   0  0
    4.4990  -10.5720    0.0000 C   0  0
    5.1900  -11.0220    0.0000 C   0  0
    5.9260  -10.6470    0.0000 C   0  0
    6.6180  -11.0960    0.0000 C   0  0
    7.3530  -10.7220    0.0000 C   0  0
    8.0440  -11.1710    0.0000 C   0  0
    8.7800  -10.7970    0.0000 C   0  0
    9.4720  -11.2460    0.0000 C   0  0
   10.2070  -10.8720    0.0000 C   0  0
   10.8980  -11.3210    0.0000 C   0  0
   11.6340  -10.9470    0.0000 C   0  0
   12.3250  -11.3960    0.0000 C   0  0
   13.0600  -11.0220    0.0000 C   0  0
   13.1040  -10.1980    0.0000 O   0  0
   15.0060  -14.8410    0.0000 C   0  0
   15.0500  -14.0170    0.0000 C   0  0
   15.7850  -13.6430    0.0000 C   0  0
   16.4770  -14.0920    0.0000 C   0  0
   16.4330  -14.9160    0.0000 C   0  0
   17.1250  -15.3660    0.0000 C   0  0
   17.0820  -16.1890    0.0000 C   0  0
   16.3470  -16.5640    0.0000 C   0  0
   16.3040  -17.3880    0.0000 C   0  0
   15.5680  -17.7620    0.0000 C   0  0
   14.8770  -17.3130    0.0000 C   0  0
   14.1420  -17.6870    0.0000 C   0  0
   13.4500  -17.2380    0.0000 C   0  0
   13.4930  -16.4140    0.0000 C   0  0
   12.8010  -15.9650    0.0000 C   0  0
   12.8440  -15.1410    0.0000 C   0  0
   13.5790  -14.7660    0.0000 C   0  0
   13.6230  -13.9420    0.0000 C   0  0
   14.3580  -13.5680    0.0000 C   0  0
   14.4010  -12.7440    0.0000 C   0  0
   13.7090  -12.2950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(15:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08906

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15579

> <Molecular_Formula>
C40H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.483906

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   35.7180  -13.2470    0.0000 C   0  0
   35.7180  -14.0720    0.0000 C   0  0  1  0  0  0
   35.0040  -14.4840    0.0000 C   0  0
   36.4330  -12.8340    0.0000 O   0  0
   34.2900  -14.0720    0.0000 O   0  0
   36.4330  -14.4840    0.0000 O   0  0
   36.4330  -12.0090    0.0000 P   0  0
   35.6080  -12.0090    0.0000 O   0  0
   37.2580  -12.0090    0.0000 O   0  0
   36.4330  -11.1840    0.0000 O   0  0
   37.1470  -10.7720    0.0000 C   0  0
   37.1470   -9.9470    0.0000 C   0  0
   37.8620   -9.5340    0.0000 N   0  0
   23.5720  -14.4840    0.0000 C   0  0
   24.2870  -14.0720    0.0000 C   0  0
   25.0010  -14.4840    0.0000 C   0  0
   25.7160  -14.0720    0.0000 C   0  0
   26.4300  -14.4840    0.0000 C   0  0
   27.1450  -14.0720    0.0000 C   0  0
   27.8590  -14.4840    0.0000 C   0  0
   28.5740  -14.0720    0.0000 C   0  0
   29.2880  -14.4840    0.0000 C   0  0
   30.0030  -14.0720    0.0000 C   0  0
   30.7170  -14.4840    0.0000 C   0  0
   31.4320  -14.0720    0.0000 C   0  0
   32.1460  -14.4840    0.0000 C   0  0
   32.8610  -14.0720    0.0000 C   0  0
   33.5750  -14.4840    0.0000 C   0  0
   33.5750  -15.3090    0.0000 O   0  0
   52.1510  -14.4840    0.0000 C   0  0
   51.4370  -14.0720    0.0000 C   0  0
   50.7220  -14.4840    0.0000 C   0  0
   50.0080  -14.0720    0.0000 C   0  0
   49.2940  -14.4840    0.0000 C   0  0
   48.5790  -14.0720    0.0000 C   0  0
   47.8640  -14.4840    0.0000 C   0  0
   47.1500  -14.0720    0.0000 C   0  0
   46.4360  -14.4840    0.0000 C   0  0
   45.7210  -14.0720    0.0000 C   0  0
   45.0070  -14.4840    0.0000 C   0  0
   44.2920  -14.0720    0.0000 C   0  0
   43.5780  -14.4840    0.0000 C   0  0
   42.8630  -14.0720    0.0000 C   0  0
   42.1490  -14.4840    0.0000 C   0  0
   41.4340  -14.0720    0.0000 C   0  0
   40.7200  -14.4840    0.0000 C   0  0
   40.0050  -14.0720    0.0000 C   0  0
   39.2910  -14.4840    0.0000 C   0  0
   38.5760  -14.0720    0.0000 C   0  0
   37.8620  -14.4840    0.0000 C   0  0
   37.1470  -14.0720    0.0000 C   0  0
   37.1470  -13.2470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:0)

> <Source_Id>
HMDB08907

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15580

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.4710   -3.3330    0.0000 C   0  0
   33.4710   -2.5080    0.0000 C   0  0  1  0  0  0
   32.7560   -2.0950    0.0000 C   0  0
   32.7560   -3.7450    0.0000 O   0  0
   32.0420   -2.5080    0.0000 O   0  0
   34.1850   -2.0950    0.0000 O   0  0
   32.7560   -4.5700    0.0000 P   0  0
   33.5810   -4.5700    0.0000 O   0  0
   31.9310   -4.5700    0.0000 O   0  0
   32.7560   -5.3950    0.0000 O   0  0
   32.0420   -5.8080    0.0000 C   0  0
   32.0420   -6.6330    0.0000 C   0  0
   31.3270   -7.0450    0.0000 N   0  0
   21.3250   -2.0950    0.0000 C   0  0
   22.0390   -2.5080    0.0000 C   0  0
   22.7540   -2.0950    0.0000 C   0  0
   23.4680   -2.5080    0.0000 C   0  0
   24.1830   -2.0950    0.0000 C   0  0
   24.8970   -2.5080    0.0000 C   0  0
   25.6120   -2.0950    0.0000 C   0  0
   26.3260   -2.5080    0.0000 C   0  0
   27.0400   -2.0950    0.0000 C   0  0
   27.7550   -2.5080    0.0000 C   0  0
   28.4700   -2.0950    0.0000 C   0  0
   29.1840   -2.5080    0.0000 C   0  0
   29.8980   -2.0950    0.0000 C   0  0
   30.6130   -2.5080    0.0000 C   0  0
   31.3270   -2.0950    0.0000 C   0  0
   31.3270   -1.2700    0.0000 O   0  0
   41.3300    2.8550    0.0000 C   0  0
   42.0440    2.4420    0.0000 C   0  0
   42.0440    1.6170    0.0000 C   0  0
   42.7590    1.2050    0.0000 C   0  0
   42.7590    0.3800    0.0000 C   0  0
   43.4730   -0.0330    0.0000 C   0  0
   43.4730   -0.8580    0.0000 C   0  0
   44.1880   -1.2700    0.0000 C   0  0
   44.1880   -2.0950    0.0000 C   0  0
   43.4730   -2.5080    0.0000 C   0  0
   42.7590   -2.0950    0.0000 C   0  0
   42.0440   -2.5080    0.0000 C   0  0
   41.3300   -2.0950    0.0000 C   0  0
   40.6160   -2.5080    0.0000 C   0  0
   39.9010   -2.0950    0.0000 C   0  0
   39.1860   -2.5080    0.0000 C   0  0
   38.4720   -2.0950    0.0000 C   0  0
   37.7580   -2.5080    0.0000 C   0  0
   37.0430   -2.0950    0.0000 C   0  0
   36.3290   -2.5080    0.0000 C   0  0
   35.6140   -2.0950    0.0000 C   0  0
   34.9000   -2.5080    0.0000 C   0  0
   34.9000   -3.3330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:1(13Z))

> <Source_Id>
HMDB08908

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15581

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   33.6340   -3.4000    0.0000 C   0  0
   33.6340   -2.5750    0.0000 C   0  0  1  0  0  0
   32.9200   -2.1620    0.0000 C   0  0
   32.9200   -3.8120    0.0000 O   0  0
   32.2050   -2.5750    0.0000 O   0  0
   34.3490   -2.1620    0.0000 O   0  0
   32.9200   -4.6380    0.0000 P   0  0
   33.7450   -4.6380    0.0000 O   0  0
   32.0950   -4.6380    0.0000 O   0  0
   32.9200   -5.4620    0.0000 O   0  0
   32.2050   -5.8750    0.0000 C   0  0
   32.2050   -6.7000    0.0000 C   0  0
   31.4910   -7.1120    0.0000 N   0  0
   21.4880   -2.1620    0.0000 C   0  0
   22.2030   -2.5750    0.0000 C   0  0
   22.9170   -2.1620    0.0000 C   0  0
   23.6320   -2.5750    0.0000 C   0  0
   24.3460   -2.1620    0.0000 C   0  0
   25.0610   -2.5750    0.0000 C   0  0
   25.7750   -2.1620    0.0000 C   0  0
   26.4900   -2.5750    0.0000 C   0  0
   27.2040   -2.1620    0.0000 C   0  0
   27.9180   -2.5750    0.0000 C   0  0
   28.6330   -2.1620    0.0000 C   0  0
   29.3470   -2.5750    0.0000 C   0  0
   30.0620   -2.1620    0.0000 C   0  0
   30.7760   -2.5750    0.0000 C   0  0
   31.4910   -2.1620    0.0000 C   0  0
   31.4910   -1.3380    0.0000 O   0  0
   41.4930    0.3120    0.0000 C   0  0
   42.2080   -0.1000    0.0000 C   0  0
   42.9220    0.3120    0.0000 C   0  0
   43.6370   -0.1000    0.0000 C   0  0
   44.3510    0.3120    0.0000 C   0  0
   45.0660   -0.1000    0.0000 C   0  0
   45.0660   -0.9250    0.0000 C   0  0
   44.3510   -1.3380    0.0000 C   0  0
   44.3510   -2.1620    0.0000 C   0  0
   43.6370   -2.5750    0.0000 C   0  0
   42.9220   -2.1620    0.0000 C   0  0
   42.2080   -2.5750    0.0000 C   0  0
   41.4930   -2.1620    0.0000 C   0  0
   40.7790   -2.5750    0.0000 C   0  0
   40.0640   -2.1620    0.0000 C   0  0
   39.3500   -2.5750    0.0000 C   0  0
   38.6360   -2.1620    0.0000 C   0  0
   37.9210   -2.5750    0.0000 C   0  0
   37.2070   -2.1620    0.0000 C   0  0
   36.4920   -2.5750    0.0000 C   0  0
   35.7780   -2.1620    0.0000 C   0  0
   35.0630   -2.5750    0.0000 C   0  0
   35.0630   -3.4000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08909

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15582

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.5140   -3.6770    0.0000 C   0  0
   32.5140   -2.8520    0.0000 C   0  0  1  0  0  0
   31.7990   -2.4400    0.0000 C   0  0
   31.7990   -4.0900    0.0000 O   0  0
   31.0840   -2.8520    0.0000 O   0  0
   33.2280   -2.4400    0.0000 O   0  0
   31.7990   -4.9150    0.0000 P   0  0
   32.6240   -4.9150    0.0000 O   0  0
   30.9740   -4.9150    0.0000 O   0  0
   31.7990   -5.7400    0.0000 O   0  0
   31.0840   -6.1520    0.0000 C   0  0
   31.0840   -6.9770    0.0000 C   0  0
   30.3700   -7.3900    0.0000 N   0  0
   20.3680   -2.4400    0.0000 C   0  0
   21.0820   -2.8520    0.0000 C   0  0
   21.7960   -2.4400    0.0000 C   0  0
   22.5110   -2.8520    0.0000 C   0  0
   23.2250   -2.4400    0.0000 C   0  0
   23.9400   -2.8520    0.0000 C   0  0
   24.6540   -2.4400    0.0000 C   0  0
   25.3690   -2.8520    0.0000 C   0  0
   26.0830   -2.4400    0.0000 C   0  0
   26.7980   -2.8520    0.0000 C   0  0
   27.5120   -2.4400    0.0000 C   0  0
   28.2270   -2.8520    0.0000 C   0  0
   28.9410   -2.4400    0.0000 C   0  0
   29.6560   -2.8520    0.0000 C   0  0
   30.3700   -2.4400    0.0000 C   0  0
   30.3700   -1.6150    0.0000 O   0  0
   38.2290   -1.2020    0.0000 C   0  0
   37.5150   -1.6150    0.0000 C   0  0
   36.8000   -1.2020    0.0000 C   0  0
   36.8000   -0.3770    0.0000 C   0  0
   36.0860    0.0350    0.0000 C   0  0
   36.0860    0.8600    0.0000 C   0  0
   36.8000    1.2730    0.0000 C   0  0
   37.5150    0.8600    0.0000 C   0  0
   38.2290    1.2730    0.0000 C   0  0
   38.9440    0.8600    0.0000 C   0  0
   38.9440    0.0350    0.0000 C   0  0
   39.6580   -0.3770    0.0000 C   0  0
   39.6580   -1.2020    0.0000 C   0  0
   38.9440   -1.6150    0.0000 C   0  0
   38.9440   -2.4400    0.0000 C   0  0
   38.2290   -2.8520    0.0000 C   0  0
   37.5150   -2.4400    0.0000 C   0  0
   36.8000   -2.8520    0.0000 C   0  0
   36.0860   -2.4400    0.0000 C   0  0
   35.3710   -2.8520    0.0000 C   0  0
   34.6570   -2.4400    0.0000 C   0  0
   33.9420   -2.8520    0.0000 C   0  0
   33.9420   -3.6770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08910

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15583

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.1710  -12.4070    0.0000 C   0  0
   13.4360  -12.7810    0.0000 C   0  0  1  0  0  0
   12.7440  -12.3320    0.0000 C   0  0
   14.8630  -12.8560    0.0000 O   0  0
   12.0090  -12.7060    0.0000 O   0  0
   13.3920  -13.6050    0.0000 O   0  0
   15.5980  -12.4820    0.0000 P   0  0
   15.9720  -13.2170    0.0000 O   0  0
   15.2230  -11.7470    0.0000 O   0  0
   16.3330  -12.1070    0.0000 O   0  0
   17.0250  -12.5570    0.0000 C   0  0
   17.7600  -12.1820    0.0000 C   0  0
   18.4520  -12.6320    0.0000 N   0  0
    1.3280  -11.7330    0.0000 C   0  0
    2.0200  -12.1820    0.0000 C   0  0
    2.7550  -11.8080    0.0000 C   0  0
    3.4470  -12.2570    0.0000 C   0  0
    4.1820  -11.8830    0.0000 C   0  0
    4.8740  -12.3320    0.0000 C   0  0
    5.6090  -11.9580    0.0000 C   0  0
    6.3010  -12.4070    0.0000 C   0  0
    7.0360  -12.0320    0.0000 C   0  0
    7.7280  -12.4820    0.0000 C   0  0
    8.4630  -12.1070    0.0000 C   0  0
    9.1550  -12.5570    0.0000 C   0  0
    9.8900  -12.1820    0.0000 C   0  0
   10.5820  -12.6320    0.0000 C   0  0
   11.3170  -12.2570    0.0000 C   0  0
   11.3600  -11.4330    0.0000 O   0  0
   20.5270  -13.9800    0.0000 C   0  0
   19.7920  -14.3540    0.0000 C   0  0
   19.7490  -15.1780    0.0000 C   0  0
   19.0140  -15.5530    0.0000 C   0  0
   18.9700  -16.3760    0.0000 C   0  0
   19.6620  -16.8260    0.0000 C   0  0
   19.6190  -17.6500    0.0000 C   0  0
   18.8840  -18.0240    0.0000 C   0  0
   18.8410  -18.8480    0.0000 C   0  0
   18.1060  -19.2220    0.0000 C   0  0
   17.4140  -18.7730    0.0000 C   0  0
   16.6790  -19.1480    0.0000 C   0  0
   15.9870  -18.6980    0.0000 C   0  0
   16.0300  -17.8740    0.0000 C   0  0
   16.7650  -17.5000    0.0000 C   0  0
   16.8080  -16.6760    0.0000 C   0  0
   16.1170  -16.2270    0.0000 C   0  0
   15.3820  -16.6010    0.0000 C   0  0
   14.6900  -16.1520    0.0000 C   0  0
   14.7330  -15.3280    0.0000 C   0  0
   14.0410  -14.8780    0.0000 C   0  0
   14.0840  -14.0550    0.0000 C   0  0
   14.8190  -13.6800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08911

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15584

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   32.4100   -3.2090    0.0000 C   0  0
   32.4100   -2.3840    0.0000 C   0  0  1  0  0  0
   31.6960   -1.9710    0.0000 C   0  0
   31.6960   -3.6210    0.0000 O   0  0
   30.9810   -2.3840    0.0000 O   0  0
   33.1250   -1.9710    0.0000 O   0  0
   31.6960   -4.4460    0.0000 P   0  0
   32.5210   -4.4460    0.0000 O   0  0
   30.8710   -4.4460    0.0000 O   0  0
   31.6960   -5.2710    0.0000 O   0  0
   30.9810   -5.6840    0.0000 C   0  0
   30.9810   -6.5090    0.0000 C   0  0
   30.2670   -6.9210    0.0000 N   0  0
   20.2640   -1.9710    0.0000 C   0  0
   20.9790   -2.3840    0.0000 C   0  0
   21.6930   -1.9710    0.0000 C   0  0
   22.4080   -2.3840    0.0000 C   0  0
   23.1220   -1.9710    0.0000 C   0  0
   23.8370   -2.3840    0.0000 C   0  0
   24.5510   -1.9710    0.0000 C   0  0
   25.2660   -2.3840    0.0000 C   0  0
   25.9800   -1.9710    0.0000 C   0  0
   26.6940   -2.3840    0.0000 C   0  0
   27.4090   -1.9710    0.0000 C   0  0
   28.1230   -2.3840    0.0000 C   0  0
   28.8380   -1.9710    0.0000 C   0  0
   29.5520   -2.3840    0.0000 C   0  0
   30.2670   -1.9710    0.0000 C   0  0
   30.2670   -1.1460    0.0000 O   0  0
   36.6970   -0.7340    0.0000 C   0  0
   35.9830   -1.1460    0.0000 C   0  0
   35.2680   -0.7340    0.0000 C   0  0
   35.2680    0.0910    0.0000 C   0  0
   35.9830    0.5040    0.0000 C   0  0
   35.9830    1.3290    0.0000 C   0  0
   36.6970    1.7410    0.0000 C   0  0
   37.4120    1.3290    0.0000 C   0  0
   38.1260    1.7410    0.0000 C   0  0
   38.8400    1.3290    0.0000 C   0  0
   38.8400    0.5040    0.0000 C   0  0
   39.5550    0.0910    0.0000 C   0  0
   39.5550   -0.7340    0.0000 C   0  0
   38.8400   -1.1460    0.0000 C   0  0
   38.8400   -1.9710    0.0000 C   0  0
   38.1260   -2.3840    0.0000 C   0  0
   37.4120   -1.9710    0.0000 C   0  0
   36.6970   -2.3840    0.0000 C   0  0
   35.9830   -1.9710    0.0000 C   0  0
   35.2680   -2.3840    0.0000 C   0  0
   34.5540   -1.9710    0.0000 C   0  0
   33.8390   -2.3840    0.0000 C   0  0
   33.8390   -3.2090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08912

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15585

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   14.2540  -11.7610    0.0000 C   0  0
   13.5190  -12.1350    0.0000 C   0  0  1  0  0  0
   12.8270  -11.6860    0.0000 C   0  0
   14.9460  -12.2100    0.0000 O   0  0
   12.0920  -12.0600    0.0000 O   0  0
   13.4760  -12.9590    0.0000 O   0  0
   15.6810  -11.8360    0.0000 P   0  0
   16.0560  -12.5710    0.0000 O   0  0
   15.3070  -11.1010    0.0000 O   0  0
   16.4160  -11.4610    0.0000 O   0  0
   17.1080  -11.9110    0.0000 C   0  0
   17.8430  -11.5360    0.0000 C   0  0
   18.5350  -11.9860    0.0000 N   0  0
    1.4120  -11.0870    0.0000 C   0  0
    2.1030  -11.5360    0.0000 C   0  0
    2.8380  -11.1620    0.0000 C   0  0
    3.5300  -11.6110    0.0000 C   0  0
    4.2650  -11.2370    0.0000 C   0  0
    4.9570  -11.6860    0.0000 C   0  0
    5.6920  -11.3120    0.0000 C   0  0
    6.3840  -11.7610    0.0000 C   0  0
    7.1190  -11.3860    0.0000 C   0  0
    7.8110  -11.8360    0.0000 C   0  0
    8.5460  -11.4610    0.0000 C   0  0
    9.2380  -11.9110    0.0000 C   0  0
    9.9730  -11.5360    0.0000 C   0  0
   10.6650  -11.9860    0.0000 C   0  0
   11.4000  -11.6110    0.0000 C   0  0
   11.4440  -10.7870    0.0000 O   0  0
   16.9780  -14.3820    0.0000 C   0  0
   17.6700  -14.8320    0.0000 C   0  0
   18.4060  -14.4570    0.0000 C   0  0
   19.0970  -14.9070    0.0000 C   0  0
   19.0540  -15.7300    0.0000 C   0  0
   19.7460  -16.1800    0.0000 C   0  0
   19.7030  -17.0040    0.0000 C   0  0
   18.9680  -17.3780    0.0000 C   0  0
   18.9240  -18.2020    0.0000 C   0  0
   18.1890  -18.5770    0.0000 C   0  0
   17.4970  -18.1270    0.0000 C   0  0
   16.7620  -18.5020    0.0000 C   0  0
   16.0700  -18.0520    0.0000 C   0  0
   16.1140  -17.2280    0.0000 C   0  0
   16.8490  -16.8540    0.0000 C   0  0
   16.8920  -16.0300    0.0000 C   0  0
   16.2000  -15.5810    0.0000 C   0  0
   15.4650  -15.9550    0.0000 C   0  0
   14.7730  -15.5060    0.0000 C   0  0
   14.8160  -14.6820    0.0000 C   0  0
   14.1250  -14.2320    0.0000 C   0  0
   14.1680  -13.4090    0.0000 C   0  0
   14.9030  -13.0340    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08913

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15586

> <Molecular_Formula>
C42H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.499556

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   35.7670  -13.5710    0.0000 C   0  0
   35.7670  -14.3960    0.0000 C   0  0  1  0  0  0
   35.0530  -14.8080    0.0000 C   0  0
   36.4820  -13.1580    0.0000 O   0  0
   34.3380  -14.3960    0.0000 O   0  0
   36.4820  -14.8080    0.0000 O   0  0
   36.4820  -12.3330    0.0000 P   0  0
   35.6570  -12.3330    0.0000 O   0  0
   37.3070  -12.3330    0.0000 O   0  0
   36.4820  -11.5080    0.0000 O   0  0
   37.1960  -11.0960    0.0000 C   0  0
   37.1960  -10.2710    0.0000 C   0  0
   37.9110   -9.8580    0.0000 N   0  0
   23.6210  -14.8080    0.0000 C   0  0
   24.3360  -14.3960    0.0000 C   0  0
   25.0500  -14.8080    0.0000 C   0  0
   25.7650  -14.3960    0.0000 C   0  0
   26.4790  -14.8080    0.0000 C   0  0
   27.1940  -14.3960    0.0000 C   0  0
   27.9080  -14.8080    0.0000 C   0  0
   28.6230  -14.3960    0.0000 C   0  0
   29.3370  -14.8080    0.0000 C   0  0
   30.0520  -14.3960    0.0000 C   0  0
   30.7660  -14.8080    0.0000 C   0  0
   31.4810  -14.3960    0.0000 C   0  0
   32.1950  -14.8080    0.0000 C   0  0
   32.9100  -14.3960    0.0000 C   0  0
   33.6240  -14.8080    0.0000 C   0  0
   33.6240  -15.6330    0.0000 O   0  0
   53.6290  -14.8080    0.0000 C   0  0
   52.9150  -14.3960    0.0000 C   0  0
   52.2000  -14.8080    0.0000 C   0  0
   51.4860  -14.3960    0.0000 C   0  0
   50.7710  -14.8080    0.0000 C   0  0
   50.0570  -14.3960    0.0000 C   0  0
   49.3420  -14.8080    0.0000 C   0  0
   48.6280  -14.3960    0.0000 C   0  0
   47.9130  -14.8080    0.0000 C   0  0
   47.1990  -14.3960    0.0000 C   0  0
   46.4840  -14.8080    0.0000 C   0  0
   45.7700  -14.3960    0.0000 C   0  0
   45.0560  -14.8080    0.0000 C   0  0
   44.3410  -14.3960    0.0000 C   0  0
   43.6270  -14.8080    0.0000 C   0  0
   42.9120  -14.3960    0.0000 C   0  0
   42.1980  -14.8080    0.0000 C   0  0
   41.4830  -14.3960    0.0000 C   0  0
   40.7690  -14.8080    0.0000 C   0  0
   40.0540  -14.3960    0.0000 C   0  0
   39.3400  -14.8080    0.0000 C   0  0
   38.6250  -14.3960    0.0000 C   0  0
   37.9110  -14.8080    0.0000 C   0  0
   37.1960  -14.3960    0.0000 C   0  0
   37.1960  -13.5710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
PE(15:0/24:0)

> <Source_Id>
HMDB08914

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15587

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   33.5600   -3.0530    0.0000 C   0  0
   33.5600   -2.2280    0.0000 C   0  0  1  0  0  0
   32.8460   -1.8160    0.0000 C   0  0
   32.8460   -3.4660    0.0000 O   0  0
   32.1320   -2.2280    0.0000 O   0  0
   34.2750   -1.8160    0.0000 O   0  0
   32.8460   -4.2910    0.0000 P   0  0
   33.6710   -4.2910    0.0000 O   0  0
   32.0210   -4.2910    0.0000 O   0  0
   32.8460   -5.1160    0.0000 O   0  0
   32.1320   -5.5280    0.0000 C   0  0
   32.1320   -6.3530    0.0000 C   0  0
   31.4170   -6.7660    0.0000 N   0  0
   21.4140   -1.8160    0.0000 C   0  0
   22.1290   -2.2280    0.0000 C   0  0
   22.8430   -1.8160    0.0000 C   0  0
   23.5580   -2.2280    0.0000 C   0  0
   24.2720   -1.8160    0.0000 C   0  0
   24.9870   -2.2280    0.0000 C   0  0
   25.7010   -1.8160    0.0000 C   0  0
   26.4160   -2.2280    0.0000 C   0  0
   27.1300   -1.8160    0.0000 C   0  0
   27.8450   -2.2280    0.0000 C   0  0
   28.5590   -1.8160    0.0000 C   0  0
   29.2740   -2.2280    0.0000 C   0  0
   29.9880   -1.8160    0.0000 C   0  0
   30.7020   -2.2280    0.0000 C   0  0
   31.4170   -1.8160    0.0000 C   0  0
   31.4170   -0.9910    0.0000 O   0  0
   42.8480    3.1340    0.0000 C   0  0
   43.5630    2.7220    0.0000 C   0  0
   43.5630    1.8970    0.0000 C   0  0
   44.2780    1.4840    0.0000 C   0  0
   44.2780    0.6590    0.0000 C   0  0
   44.9920    0.2470    0.0000 C   0  0
   44.9920   -0.5780    0.0000 C   0  0
   45.7060   -0.9910    0.0000 C   0  0
   45.7060   -1.8160    0.0000 C   0  0
   44.9920   -2.2280    0.0000 C   0  0
   44.2780   -1.8160    0.0000 C   0  0
   43.5630   -2.2280    0.0000 C   0  0
   42.8480   -1.8160    0.0000 C   0  0
   42.1340   -2.2280    0.0000 C   0  0
   41.4200   -1.8160    0.0000 C   0  0
   40.7050   -2.2280    0.0000 C   0  0
   39.9910   -1.8160    0.0000 C   0  0
   39.2760   -2.2280    0.0000 C   0  0
   38.5620   -1.8160    0.0000 C   0  0
   37.8470   -2.2280    0.0000 C   0  0
   37.1330   -1.8160    0.0000 C   0  0
   36.4180   -2.2280    0.0000 C   0  0
   35.7040   -1.8160    0.0000 C   0  0
   34.9890   -2.2280    0.0000 C   0  0
   34.9890   -3.0530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
PE(15:0/24:1(15Z))

> <Source_Id>
HMDB08915

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15588

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   16.2020  -10.6630    0.0000 C   0  0
   15.4670  -11.0370    0.0000 C   0  0  1  0  0  0
   14.7760  -10.5880    0.0000 C   0  0
   16.8940  -11.1120    0.0000 O   0  0
   14.0400  -10.9620    0.0000 O   0  0
   15.4240  -11.8610    0.0000 O   0  0
   17.6290  -10.7380    0.0000 P   0  0
   18.0040  -11.4730    0.0000 O   0  0
   17.2550  -10.0020    0.0000 O   0  0
   18.3650  -10.3630    0.0000 O   0  0
   19.0560  -10.8120    0.0000 C   0  0
   19.7920  -10.4380    0.0000 C   0  0
   20.4830  -10.8870    0.0000 N   0  0
    3.3600   -9.9880    0.0000 C   0  0
    4.0520  -10.4380    0.0000 C   0  0
    4.7870  -10.0630    0.0000 C   0  0
    5.4780  -10.5130    0.0000 C   0  0
    6.2140  -10.1380    0.0000 C   0  0
    6.9060  -10.5880    0.0000 C   0  0
    7.6410  -10.2130    0.0000 C   0  0
    8.3320  -10.6630    0.0000 C   0  0
    9.0680  -10.2880    0.0000 C   0  0
    9.7590  -10.7380    0.0000 C   0  0
   10.4950  -10.3630    0.0000 C   0  0
   11.1860  -10.8120    0.0000 C   0  0
   11.9220  -10.4380    0.0000 C   0  0
   12.6130  -10.8870    0.0000 C   0  0
   13.3480  -10.5130    0.0000 C   0  0
   13.3920   -9.6890    0.0000 O   0  0
   14.6890  -12.2350    0.0000 C   0  0
   14.6460  -13.0590    0.0000 C   0  0
   15.3380  -13.5090    0.0000 C   0  0
   15.2940  -14.3320    0.0000 C   0  0
   15.9860  -14.7820    0.0000 C   0  0
   15.9430  -15.6060    0.0000 C   0  0
   16.6350  -16.0550    0.0000 C   0  0
   16.5920  -16.8790    0.0000 C   0  0
   17.2840  -17.3280    0.0000 C   0  0
   17.2400  -18.1520    0.0000 C   0  0
   17.9320  -18.6020    0.0000 C   0  0
   17.8890  -19.4260    0.0000 C   0  0
   18.5810  -19.8750    0.0000 C   0  0
   18.5380  -20.6990    0.0000 C   0  0
   19.2290  -21.1480    0.0000 C   0  0
   19.1860  -21.9720    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Synonyms>
PE(15:0/dm16:0)

> <Source_Id>
HMDB08916

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15589

> <Molecular_Formula>
C36H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.504641

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   15.4050  -10.4790    0.0000 C   0  0
   14.6700  -10.8530    0.0000 C   0  0  1  0  0  0
   13.9780  -10.4040    0.0000 C   0  0
   16.0970  -10.9280    0.0000 O   0  0
   13.2430  -10.7780    0.0000 O   0  0
   14.6270  -11.6770    0.0000 O   0  0
   16.8320  -10.5540    0.0000 P   0  0
   17.2060  -11.2890    0.0000 O   0  0
   16.4580   -9.8180    0.0000 O   0  0
   17.5670  -10.1790    0.0000 O   0  0
   18.2590  -10.6280    0.0000 C   0  0
   18.9940  -10.2540    0.0000 C   0  0
   19.6860  -10.7030    0.0000 N   0  0
    2.5620   -9.8050    0.0000 C   0  0
    3.2540  -10.2540    0.0000 C   0  0
    3.9890   -9.8800    0.0000 C   0  0
    4.6810  -10.3290    0.0000 C   0  0
    5.4160   -9.9540    0.0000 C   0  0
    6.1080  -10.4040    0.0000 C   0  0
    6.8430  -10.0290    0.0000 C   0  0
    7.5350  -10.4790    0.0000 C   0  0
    8.2700  -10.1040    0.0000 C   0  0
    8.9620  -10.5540    0.0000 C   0  0
    9.6970  -10.1790    0.0000 C   0  0
   10.3890  -10.6280    0.0000 C   0  0
   11.1240  -10.2540    0.0000 C   0  0
   11.8160  -10.7030    0.0000 C   0  0
   12.5510  -10.3290    0.0000 C   0  0
   12.5940   -9.5050    0.0000 O   0  0
   13.8920  -12.0520    0.0000 C   0  0
   13.8480  -12.8750    0.0000 C   0  0
   14.5400  -13.3250    0.0000 C   0  0
   14.4970  -14.1490    0.0000 C   0  0
   15.1890  -14.5980    0.0000 C   0  0
   15.1460  -15.4220    0.0000 C   0  0
   15.8370  -15.8710    0.0000 C   0  0
   15.7940  -16.6950    0.0000 C   0  0
   16.4860  -17.1440    0.0000 C   0  0
   16.4430  -17.9680    0.0000 C   0  0
   17.1350  -18.4180    0.0000 C   0  0
   17.0910  -19.2420    0.0000 C   0  0
   17.7830  -19.6910    0.0000 C   0  0
   17.7400  -20.5150    0.0000 C   0  0
   18.4320  -20.9640    0.0000 C   0  0
   18.3890  -21.7880    0.0000 C   0  0
   19.0800  -22.2380    0.0000 C   0  0
   19.0370  -23.0610    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
PE(15:0/dm18:0)

> <Source_Id>
HMDB08917

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15590

> <Molecular_Formula>
C38H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.535941

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   15.9460  -11.8540    0.0000 C   0  0
   15.2110  -12.2290    0.0000 C   0  0  1  0  0  0
   14.5190  -11.7800    0.0000 C   0  0
   16.6380  -12.3040    0.0000 O   0  0
   13.7840  -12.1540    0.0000 O   0  0
   15.1680  -13.0530    0.0000 O   0  0
   17.3730  -11.9290    0.0000 P   0  0
   17.7480  -12.6640    0.0000 O   0  0
   16.9990  -11.1940    0.0000 O   0  0
   18.1080  -11.5550    0.0000 O   0  0
   18.8000  -12.0040    0.0000 C   0  0
   19.5350  -11.6300    0.0000 C   0  0
   20.2270  -12.0790    0.0000 N   0  0
    3.1040  -11.1800    0.0000 C   0  0
    3.7950  -11.6300    0.0000 C   0  0
    4.5300  -11.2550    0.0000 C   0  0
    5.2220  -11.7050    0.0000 C   0  0
    5.9580  -11.3300    0.0000 C   0  0
    6.6490  -11.7800    0.0000 C   0  0
    7.3840  -11.4050    0.0000 C   0  0
    8.0760  -11.8540    0.0000 C   0  0
    8.8120  -11.4800    0.0000 C   0  0
    9.5030  -11.9290    0.0000 C   0  0
   10.2380  -11.5550    0.0000 C   0  0
   10.9300  -12.0040    0.0000 C   0  0
   11.6650  -11.6300    0.0000 C   0  0
   12.3570  -12.0790    0.0000 C   0  0
   13.0920  -11.7050    0.0000 C   0  0
   13.1360  -10.8810    0.0000 O   0  0
   14.4330  -13.4270    0.0000 C   0  0
   14.3900  -14.2510    0.0000 C   0  0
   15.0820  -14.7010    0.0000 C   0  0
   15.8170  -14.3260    0.0000 C   0  0
   16.5080  -14.7760    0.0000 C   0  0
   17.2440  -14.4010    0.0000 C   0  0
   17.9360  -14.8500    0.0000 C   0  0
   18.6710  -14.4760    0.0000 C   0  0
   19.3620  -14.9250    0.0000 C   0  0
   20.0980  -14.5510    0.0000 C   0  0
   20.7890  -15.0000    0.0000 C   0  0
   20.7460  -15.8240    0.0000 C   0  0
   20.0110  -16.1980    0.0000 C   0  0
   19.3190  -15.7490    0.0000 C   0  0
   18.5840  -16.1240    0.0000 C   0  0
   17.8920  -15.6740    0.0000 C   0  0
   17.1570  -16.0490    0.0000 C   0  0
   16.4650  -15.5990    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
PE(15:0/dm18:1(11Z))

> <Source_Id>
HMDB08918

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15591

> <Molecular_Formula>
C38H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.520291

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   16.3330  -11.5720    0.0000 C   0  0
   15.5980  -11.9460    0.0000 C   0  0  1  0  0  0
   14.9060  -11.4970    0.0000 C   0  0
   17.0250  -12.0210    0.0000 O   0  0
   14.1710  -11.8710    0.0000 O   0  0
   15.5550  -12.7700    0.0000 O   0  0
   17.7600  -11.6470    0.0000 P   0  0
   18.1340  -12.3820    0.0000 O   0  0
   17.3860  -10.9120    0.0000 O   0  0
   18.4950  -11.2720    0.0000 O   0  0
   19.1870  -11.7220    0.0000 C   0  0
   19.9220  -11.3470    0.0000 C   0  0
   20.6140  -11.7960    0.0000 N   0  0
    3.4900  -10.8980    0.0000 C   0  0
    4.1820  -11.3470    0.0000 C   0  0
    4.9170  -10.9720    0.0000 C   0  0
    5.6090  -11.4220    0.0000 C   0  0
    6.3440  -11.0470    0.0000 C   0  0
    7.0360  -11.4970    0.0000 C   0  0
    7.7710  -11.1220    0.0000 C   0  0
    8.4630  -11.5720    0.0000 C   0  0
    9.1980  -11.1970    0.0000 C   0  0
    9.8900  -11.6470    0.0000 C   0  0
   10.6250  -11.2720    0.0000 C   0  0
   11.3170  -11.7220    0.0000 C   0  0
   12.0520  -11.3470    0.0000 C   0  0
   12.7440  -11.7960    0.0000 C   0  0
   13.4790  -11.4220    0.0000 C   0  0
   13.5220  -10.5980    0.0000 O   0  0
   14.8200  -13.1440    0.0000 C   0  0
   14.7760  -13.9680    0.0000 C   0  0
   15.4680  -14.4180    0.0000 C   0  0
   16.2030  -14.0430    0.0000 C   0  0
   16.8950  -14.4930    0.0000 C   0  0
   17.6300  -14.1180    0.0000 C   0  0
   18.3220  -14.5680    0.0000 C   0  0
   19.0570  -14.1930    0.0000 C   0  0
   19.7490  -14.6420    0.0000 C   0  0
   19.7060  -15.4660    0.0000 C   0  0
   18.9710  -15.8410    0.0000 C   0  0
   18.2790  -15.3910    0.0000 C   0  0
   17.5440  -15.7660    0.0000 C   0  0
   16.8520  -15.3160    0.0000 C   0  0
   16.1170  -15.6910    0.0000 C   0  0
   15.4250  -15.2420    0.0000 C   0  0
   14.6900  -15.6160    0.0000 C   0  0
   13.9980  -15.1670    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  6 30  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
PE(15:0/dm18:1(9Z))

> <Source_Id>
HMDB08919

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(15:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15592

> <Molecular_Formula>
C38H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.520291

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   34.9780   -9.9880    0.0000 C   0  0
   34.9780  -10.8130    0.0000 C   0  0  1  0  0  0
   34.2630  -11.2260    0.0000 C   0  0
   35.6920   -9.5760    0.0000 O   0  0
   33.5490  -10.8130    0.0000 O   0  0
   35.6920  -11.2260    0.0000 O   0  0
   35.6920   -8.7510    0.0000 P   0  0
   34.8670   -8.7510    0.0000 O   0  0
   36.5170   -8.7510    0.0000 O   0  0
   35.6920   -7.9260    0.0000 O   0  0
   36.4070   -7.5130    0.0000 C   0  0
   36.4070   -6.6880    0.0000 C   0  0
   37.1210   -6.2760    0.0000 N   0  0
   22.1170  -10.8130    0.0000 C   0  0
   22.8320  -11.2260    0.0000 C   0  0
   23.5460  -10.8130    0.0000 C   0  0
   24.2610  -11.2260    0.0000 C   0  0
   24.9750  -10.8130    0.0000 C   0  0
   25.6900  -11.2260    0.0000 C   0  0
   26.4040  -10.8130    0.0000 C   0  0
   27.1180  -11.2260    0.0000 C   0  0
   27.8330  -10.8130    0.0000 C   0  0
   28.5470  -11.2260    0.0000 C   0  0
   29.2620  -10.8130    0.0000 C   0  0
   29.9760  -11.2260    0.0000 C   0  0
   30.6910  -10.8130    0.0000 C   0  0
   31.4050  -11.2260    0.0000 C   0  0
   32.1200  -10.8130    0.0000 C   0  0
   32.8340  -11.2260    0.0000 C   0  0
   32.8340  -12.0510    0.0000 O   0  0
   45.6950  -11.2260    0.0000 C   0  0
   44.9800  -10.8130    0.0000 C   0  0
   44.2660  -11.2260    0.0000 C   0  0
   43.5510  -10.8130    0.0000 C   0  0
   42.8370  -11.2260    0.0000 C   0  0
   42.1220  -10.8130    0.0000 C   0  0
   41.4080  -11.2260    0.0000 C   0  0
   40.6940  -10.8130    0.0000 C   0  0
   39.9790  -11.2260    0.0000 C   0  0
   39.2640  -10.8130    0.0000 C   0  0
   38.5500  -11.2260    0.0000 C   0  0
   37.8360  -10.8130    0.0000 C   0  0
   37.1210  -11.2260    0.0000 C   0  0
   36.4070  -10.8130    0.0000 C   0  0
   36.4070   -9.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(16:0/14:0)
LMGP02010297

> <Source_Id>
HMDB08920
LMGP02010297

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15593

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   35.8960   -2.8970    0.0000 C   0  0
   35.8960   -2.0720    0.0000 C   0  0  1  0  0  0
   35.1810   -1.6600    0.0000 C   0  0
   35.1810   -3.3100    0.0000 O   0  0
   34.4670   -2.0720    0.0000 O   0  0
   36.6100   -1.6600    0.0000 O   0  0
   35.1810   -4.1340    0.0000 P   0  0
   36.0060   -4.1340    0.0000 O   0  0
   34.3560   -4.1340    0.0000 O   0  0
   35.1810   -4.9600    0.0000 O   0  0
   34.4670   -5.3720    0.0000 C   0  0
   34.4670   -6.1970    0.0000 C   0  0
   33.7520   -6.6100    0.0000 N   0  0
   23.0350   -2.0720    0.0000 C   0  0
   23.7500   -1.6600    0.0000 C   0  0
   24.4640   -2.0720    0.0000 C   0  0
   25.1790   -1.6600    0.0000 C   0  0
   25.8930   -2.0720    0.0000 C   0  0
   26.6080   -1.6600    0.0000 C   0  0
   27.3220   -2.0720    0.0000 C   0  0
   28.0370   -1.6600    0.0000 C   0  0
   28.7510   -2.0720    0.0000 C   0  0
   29.4660   -1.6600    0.0000 C   0  0
   30.1800   -2.0720    0.0000 C   0  0
   30.8950   -1.6600    0.0000 C   0  0
   31.6090   -2.0720    0.0000 C   0  0
   32.3240   -1.6600    0.0000 C   0  0
   33.0380   -2.0720    0.0000 C   0  0
   33.7520   -1.6600    0.0000 C   0  0
   33.7520   -0.8340    0.0000 O   0  0
   42.3260    0.8160    0.0000 C   0  0
   43.0410    0.4030    0.0000 C   0  0
   43.0410   -0.4220    0.0000 C   0  0
   43.7550   -0.8340    0.0000 C   0  0
   43.7550   -1.6600    0.0000 C   0  0
   43.0410   -2.0720    0.0000 C   0  0
   42.3260   -1.6600    0.0000 C   0  0
   41.6120   -2.0720    0.0000 C   0  0
   40.8970   -1.6600    0.0000 C   0  0
   40.1830   -2.0720    0.0000 C   0  0
   39.4680   -1.6600    0.0000 C   0  0
   38.7540   -2.0720    0.0000 C   0  0
   38.0390   -1.6600    0.0000 C   0  0
   37.3250   -2.0720    0.0000 C   0  0
   37.3250   -2.8970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(16:0/14:1(9Z))

> <Source_Id>
HMDB08921

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15594

> <Molecular_Formula>
C35H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.468256

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   36.2380   -2.8020    0.0000 C   0  0
   36.2380   -1.9770    0.0000 C   0  0  1  0  0  0
   35.5230   -1.5650    0.0000 C   0  0
   35.5230   -3.2150    0.0000 O   0  0
   34.8090   -1.9770    0.0000 O   0  0
   36.9520   -1.5650    0.0000 O   0  0
   35.5230   -4.0400    0.0000 P   0  0
   36.3480   -4.0400    0.0000 O   0  0
   34.6980   -4.0400    0.0000 O   0  0
   35.5230   -4.8650    0.0000 O   0  0
   34.8090   -5.2770    0.0000 C   0  0
   34.8090   -6.1020    0.0000 C   0  0
   34.0940   -6.5150    0.0000 N   0  0
   23.3770   -1.9770    0.0000 C   0  0
   24.0920   -1.5650    0.0000 C   0  0
   24.8060   -1.9770    0.0000 C   0  0
   25.5210   -1.5650    0.0000 C   0  0
   26.2350   -1.9770    0.0000 C   0  0
   26.9500   -1.5650    0.0000 C   0  0
   27.6640   -1.9770    0.0000 C   0  0
   28.3790   -1.5650    0.0000 C   0  0
   29.0930   -1.9770    0.0000 C   0  0
   29.8080   -1.5650    0.0000 C   0  0
   30.5220   -1.9770    0.0000 C   0  0
   31.2370   -1.5650    0.0000 C   0  0
   31.9510   -1.9770    0.0000 C   0  0
   32.6660   -1.5650    0.0000 C   0  0
   33.3800   -1.9770    0.0000 C   0  0
   34.0940   -1.5650    0.0000 C   0  0
   34.0940   -0.7400    0.0000 O   0  0
   47.6690   -1.9770    0.0000 C   0  0
   46.9550   -1.5650    0.0000 C   0  0
   46.2400   -1.9770    0.0000 C   0  0
   45.5260   -1.5650    0.0000 C   0  0
   44.8120   -1.9770    0.0000 C   0  0
   44.0970   -1.5650    0.0000 C   0  0
   43.3830   -1.9770    0.0000 C   0  0
   42.6680   -1.5650    0.0000 C   0  0
   41.9540   -1.9770    0.0000 C   0  0
   41.2390   -1.5650    0.0000 C   0  0
   40.5250   -1.9770    0.0000 C   0  0
   39.8100   -1.5650    0.0000 C   0  0
   39.0960   -1.9770    0.0000 C   0  0
   38.3810   -1.5650    0.0000 C   0  0
   37.6670   -1.9770    0.0000 C   0  0
   37.6670   -2.8020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PE(16:0/15:0)

> <Source_Id>
HMDB08922

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
15595

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   35.0680  -11.2320    0.0000 C   0  0
   35.0680  -12.0570    0.0000 C   0  0  1  0  0  0
   34.3530  -12.4700    0.0000 C   0  0
   35.7820  -10.8200    0.0000 O   0  0
   33.6390  -12.0570    0.0000 O   0  0
   35.7820  -12.4700    0.0000 O   0  0
   35.7820   -9.9950    0.0000 P   0  0
   34.9570   -9.9950    0.0000 O   0  0
   36.6070   -9.9950    0.0000 O   0  0
   35.7820   -9.1700    0.0000 O   0  0
   36.4970   -8.7570    0.0000 C   0  0
   36.4970   -7.9320    0.0000 C   0  0
   37.2110   -7.5200    0.0000 N   0  0
   22.2070  -12.0570    0.0000 C   0  0
   22.9220  -12.4700    0.0000 C   0  0
   23.6360  -12.0570    0.0000 C   0  0
   24.3510  -12.4700    0.0000 C   0  0
   25.0650  -12.0570    0.0000 C   0  0
   25.7800  -12.4700    0.0000 C   0  0
   26.4940  -12.0570    0.0000 C   0  0
   27.2090  -12.4700    0.0000 C   0  0
   27.9230  -12.0570    0.0000 C   0  0
   28.6380  -12.4700    0.0000 C   0  0
   29.3520  -12.0570    0.0000 C   0  0
   30.0670  -12.4700    0.0000 C   0  0
   30.7810  -12.0570    0.0000 C   0  0
   31.4960  -12.4700    0.0000 C   0  0
   32.2100  -12.0570    0.0000 C   0  0
   32.9240  -12.4700    0.0000 C   0  0
   32.9240  -13.2950    0.0000 O   0  0
   47.2140  -12.4700    0.0000 C   0  0
   46.4990  -12.0570    0.0000 C   0  0
   45.7850  -12.4700    0.0000 C   0  0
   45.0700  -12.0570    0.0000 C   0  0
   44.3560  -12.4700    0.0000 C   0  0
   43.6420  -12.0570    0.0000 C   0  0
   42.9270  -12.4700    0.0000 C   0  0
   42.2130  -12.0570    0.0000 C   0  0
   41.4980  -12.4700    0.0000 C   0  0
   40.7840  -12.0570    0.0000 C   0  0
   40.0690  -12.4700    0.0000 C   0  0
   39.3550  -12.0570    0.0000 C   0  0
   38.6400  -12.4700    0.0000 C   0  0
   37.9260  -12.0570    0.0000 C   0  0
   37.2110  -12.4700    0.0000 C   0  0
   36.4970  -12.0570    0.0000 C   0  0
   36.4970  -11.2320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(16:0/16:0)
LMGP02010037

> <Source_Id>
HMDB08923
LMGP02010037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
15596

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   35.7560   -2.6310    0.0000 C   0  0
   35.7560   -1.8060    0.0000 C   0  0  1  0  0  0
   35.0420   -1.3940    0.0000 C   0  0
   35.0420   -3.0440    0.0000 O   0  0
   34.3280   -1.8060    0.0000 O   0  0
   36.4710   -1.3940    0.0000 O   0  0
   35.0420   -3.8680    0.0000 P   0  0
   35.8670   -3.8680    0.0000 O   0  0
   34.2170   -3.8680    0.0000 O   0  0
   35.0420   -4.6940    0.0000 O   0  0
   34.3280   -5.1060    0.0000 C   0  0
   34.3280   -5.9310    0.0000 C   0  0
   33.6130   -6.3440    0.0000 N   0  0
   22.8960   -1.8060    0.0000 C   0  0
   23.6100   -1.3940    0.0000 C   0  0
   24.3250   -1.8060    0.0000 C   0  0
   25.0400   -1.3940    0.0000 C   0  0
   25.7540   -1.8060    0.0000 C   0  0
   26.4680   -1.3940    0.0000 C   0  0
   27.1830   -1.8060    0.0000 C   0  0
   27.8970   -1.3940    0.0000 C   0  0
   28.6120   -1.8060    0.0000 C   0  0
   29.3260   -1.3940    0.0000 C   0  0
   30.0410   -1.8060    0.0000 C   0  0
   30.7550   -1.3940    0.0000 C   0  0
   31.4700   -1.8060    0.0000 C   0  0
   32.1840   -1.3940    0.0000 C   0  0
   32.8990   -1.8060    0.0000 C   0  0
   33.6130   -1.3940    0.0000 C   0  0
   33.6130   -0.5680    0.0000 O   0  0
   41.4720    2.3190    0.0000 C   0  0
   42.1870    1.9060    0.0000 C   0  0
   42.1870    1.0820    0.0000 C   0  0
   42.9010    0.6690    0.0000 C   0  0
   42.9010   -0.1560    0.0000 C   0  0
   43.6160   -0.5680    0.0000 C   0  0
   43.6160   -1.3940    0.0000 C   0  0
   42.9010   -1.8060    0.0000 C   0  0
   42.1870   -1.3940    0.0000 C   0  0
   41.4720   -1.8060    0.0000 C   0  0
   40.7580   -1.3940    0.0000 C   0  0
   40.0430   -1.8060    0.0000 C   0  0
   39.3290   -1.3940    0.0000 C   0  0
   38.6140   -1.8060    0.0000 C   0  0
   37.9000   -1.3940    0.0000 C   0  0
   37.1860   -1.8060    0.0000 C   0  0
   37.1860   -2.6310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(16:0/16:1(9Z))

> <Source_Id>
HMDB08924

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15597

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.1700  -11.5470    0.0000 C   0  0
   35.1700  -12.3720    0.0000 C   0  0  1  0  0  0
   34.4560  -12.7840    0.0000 C   0  0
   35.8850  -11.1340    0.0000 O   0  0
   33.7410  -12.3720    0.0000 O   0  0
   35.8850  -12.7840    0.0000 O   0  0
   35.8850  -10.3090    0.0000 P   0  0
   35.0600  -10.3090    0.0000 O   0  0
   36.7100  -10.3090    0.0000 O   0  0
   35.8850   -9.4840    0.0000 O   0  0
   36.5990   -9.0720    0.0000 C   0  0
   36.5990   -8.2470    0.0000 C   0  0
   37.3140   -7.8340    0.0000 N   0  0
   22.3100  -12.3720    0.0000 C   0  0
   23.0240  -12.7840    0.0000 C   0  0
   23.7390  -12.3720    0.0000 C   0  0
   24.4530  -12.7840    0.0000 C   0  0
   25.1680  -12.3720    0.0000 C   0  0
   25.8820  -12.7840    0.0000 C   0  0
   26.5970  -12.3720    0.0000 C   0  0
   27.3110  -12.7840    0.0000 C   0  0
   28.0260  -12.3720    0.0000 C   0  0
   28.7400  -12.7840    0.0000 C   0  0
   29.4540  -12.3720    0.0000 C   0  0
   30.1690  -12.7840    0.0000 C   0  0
   30.8830  -12.3720    0.0000 C   0  0
   31.5980  -12.7840    0.0000 C   0  0
   32.3120  -12.3720    0.0000 C   0  0
   33.0270  -12.7840    0.0000 C   0  0
   33.0270  -13.6090    0.0000 O   0  0
   48.7450  -12.7840    0.0000 C   0  0
   48.0310  -12.3720    0.0000 C   0  0
   47.3160  -12.7840    0.0000 C   0  0
   46.6020  -12.3720    0.0000 C   0  0
   45.8870  -12.7840    0.0000 C   0  0
   45.1730  -12.3720    0.0000 C   0  0
   44.4580  -12.7840    0.0000 C   0  0
   43.7440  -12.3720    0.0000 C   0  0
   43.0290  -12.7840    0.0000 C   0  0
   42.3150  -12.3720    0.0000 C   0  0
   41.6000  -12.7840    0.0000 C   0  0
   40.8860  -12.3720    0.0000 C   0  0
   40.1720  -12.7840    0.0000 C   0  0
   39.4570  -12.3720    0.0000 C   0  0
   38.7430  -12.7840    0.0000 C   0  0
   38.0280  -12.3720    0.0000 C   0  0
   37.3140  -12.7840    0.0000 C   0  0
   36.5990  -12.3720    0.0000 C   0  0
   36.5990  -11.5470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:0)

> <Source_Id>
HMDB08925

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15598

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.8930   -2.3720    0.0000 C   0  0
   35.8930   -1.5470    0.0000 C   0  0  1  0  0  0
   35.1780   -1.1340    0.0000 C   0  0
   35.1780   -2.7840    0.0000 O   0  0
   34.4640   -1.5470    0.0000 O   0  0
   36.6070   -1.1340    0.0000 O   0  0
   35.1780   -3.6090    0.0000 P   0  0
   36.0040   -3.6090    0.0000 O   0  0
   34.3540   -3.6090    0.0000 O   0  0
   35.1780   -4.4340    0.0000 O   0  0
   34.4640   -4.8470    0.0000 C   0  0
   34.4640   -5.6720    0.0000 C   0  0
   33.7500   -6.0840    0.0000 N   0  0
   23.0320   -1.5470    0.0000 C   0  0
   23.7470   -1.1340    0.0000 C   0  0
   24.4610   -1.5470    0.0000 C   0  0
   25.1760   -1.1340    0.0000 C   0  0
   25.8900   -1.5470    0.0000 C   0  0
   26.6050   -1.1340    0.0000 C   0  0
   27.3190   -1.5470    0.0000 C   0  0
   28.0340   -1.1340    0.0000 C   0  0
   28.7480   -1.5470    0.0000 C   0  0
   29.4630   -1.1340    0.0000 C   0  0
   30.1770   -1.5470    0.0000 C   0  0
   30.8920   -1.1340    0.0000 C   0  0
   31.6060   -1.5470    0.0000 C   0  0
   32.3210   -1.1340    0.0000 C   0  0
   33.0350   -1.5470    0.0000 C   0  0
   33.7500   -1.1340    0.0000 C   0  0
   33.7500   -0.3090    0.0000 O   0  0
   43.0380    2.5780    0.0000 C   0  0
   43.7520    2.1660    0.0000 C   0  0
   43.7520    1.3410    0.0000 C   0  0
   44.4670    0.9280    0.0000 C   0  0
   44.4670    0.1030    0.0000 C   0  0
   45.1810   -0.3090    0.0000 C   0  0
   45.1810   -1.1340    0.0000 C   0  0
   44.4670   -1.5470    0.0000 C   0  0
   43.7520   -1.1340    0.0000 C   0  0
   43.0380   -1.5470    0.0000 C   0  0
   42.3230   -1.1340    0.0000 C   0  0
   41.6090   -1.5470    0.0000 C   0  0
   40.8940   -1.1340    0.0000 C   0  0
   40.1800   -1.5470    0.0000 C   0  0
   39.4650   -1.1340    0.0000 C   0  0
   38.7510   -1.5470    0.0000 C   0  0
   38.0360   -1.1340    0.0000 C   0  0
   37.3220   -1.5470    0.0000 C   0  0
   37.3220   -2.3720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:1(11Z))
LMGP02010010

> <Source_Id>
HMDB08926
LMGP02010010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15599

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.5220   -2.3580    0.0000 C   0  0
   35.5220   -1.5330    0.0000 C   0  0  1  0  0  0
   34.8070   -1.1200    0.0000 C   0  0
   34.8070   -2.7700    0.0000 O   0  0
   34.0930   -1.5330    0.0000 O   0  0
   36.2360   -1.1200    0.0000 O   0  0
   34.8070   -3.5950    0.0000 P   0  0
   35.6320   -3.5950    0.0000 O   0  0
   33.9820   -3.5950    0.0000 O   0  0
   34.8070   -4.4200    0.0000 O   0  0
   34.0930   -4.8330    0.0000 C   0  0
   34.0930   -5.6580    0.0000 C   0  0
   33.3780   -6.0700    0.0000 N   0  0
   22.6610   -1.5330    0.0000 C   0  0
   23.3760   -1.1200    0.0000 C   0  0
   24.0900   -1.5330    0.0000 C   0  0
   24.8050   -1.1200    0.0000 C   0  0
   25.5190   -1.5330    0.0000 C   0  0
   26.2340   -1.1200    0.0000 C   0  0
   26.9480   -1.5330    0.0000 C   0  0
   27.6620   -1.1200    0.0000 C   0  0
   28.3770   -1.5330    0.0000 C   0  0
   29.0910   -1.1200    0.0000 C   0  0
   29.8060   -1.5330    0.0000 C   0  0
   30.5200   -1.1200    0.0000 C   0  0
   31.2350   -1.5330    0.0000 C   0  0
   31.9490   -1.1200    0.0000 C   0  0
   32.6640   -1.5330    0.0000 C   0  0
   33.3780   -1.1200    0.0000 C   0  0
   33.3780   -0.2950    0.0000 O   0  0
   40.5230    3.8300    0.0000 C   0  0
   41.2380    3.4170    0.0000 C   0  0
   41.2380    2.5920    0.0000 C   0  0
   41.9520    2.1800    0.0000 C   0  0
   41.9520    1.3550    0.0000 C   0  0
   42.6660    0.9420    0.0000 C   0  0
   42.6660    0.1170    0.0000 C   0  0
   43.3810   -0.2950    0.0000 C   0  0
   43.3810   -1.1200    0.0000 C   0  0
   42.6660   -1.5330    0.0000 C   0  0
   41.9520   -1.1200    0.0000 C   0  0
   41.2380   -1.5330    0.0000 C   0  0
   40.5230   -1.1200    0.0000 C   0  0
   39.8080   -1.5330    0.0000 C   0  0
   39.0940   -1.1200    0.0000 C   0  0
   38.3800   -1.5330    0.0000 C   0  0
   37.6650   -1.1200    0.0000 C   0  0
   36.9510   -1.5330    0.0000 C   0  0
   36.9510   -2.3580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:1(9Z))
LMGP02010009

> <Source_Id>
HMDB08927
LMGP02010009

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15600

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.6950   -2.4290    0.0000 C   0  0
   35.6950   -1.6040    0.0000 C   0  0  1  0  0  0
   34.9800   -1.1920    0.0000 C   0  0
   34.9800   -2.8420    0.0000 O   0  0
   34.2660   -1.6040    0.0000 O   0  0
   36.4090   -1.1920    0.0000 O   0  0
   34.9800   -3.6660    0.0000 P   0  0
   35.8060   -3.6660    0.0000 O   0  0
   34.1560   -3.6660    0.0000 O   0  0
   34.9800   -4.4920    0.0000 O   0  0
   34.2660   -4.9040    0.0000 C   0  0
   34.2660   -5.7290    0.0000 C   0  0
   33.5520   -6.1420    0.0000 N   0  0
   22.8340   -1.6040    0.0000 C   0  0
   23.5490   -1.1920    0.0000 C   0  0
   24.2630   -1.6040    0.0000 C   0  0
   24.9780   -1.1920    0.0000 C   0  0
   25.6920   -1.6040    0.0000 C   0  0
   26.4070   -1.1920    0.0000 C   0  0
   27.1210   -1.6040    0.0000 C   0  0
   27.8360   -1.1920    0.0000 C   0  0
   28.5500   -1.6040    0.0000 C   0  0
   29.2650   -1.1920    0.0000 C   0  0
   29.9790   -1.6040    0.0000 C   0  0
   30.6940   -1.1920    0.0000 C   0  0
   31.4080   -1.6040    0.0000 C   0  0
   32.1230   -1.1920    0.0000 C   0  0
   32.8370   -1.6040    0.0000 C   0  0
   33.5520   -1.1920    0.0000 C   0  0
   33.5520   -0.3660    0.0000 O   0  0
   40.6960    1.2840    0.0000 C   0  0
   41.4110    0.8710    0.0000 C   0  0
   42.1250    1.2840    0.0000 C   0  0
   42.8400    0.8710    0.0000 C   0  0
   43.5540    1.2840    0.0000 C   0  0
   44.2690    0.8710    0.0000 C   0  0
   44.2690    0.0460    0.0000 C   0  0
   43.5540   -0.3660    0.0000 C   0  0
   43.5540   -1.1920    0.0000 C   0  0
   42.8400   -1.6040    0.0000 C   0  0
   42.1250   -1.1920    0.0000 C   0  0
   41.4110   -1.6040    0.0000 C   0  0
   40.6960   -1.1920    0.0000 C   0  0
   39.9820   -1.6040    0.0000 C   0  0
   39.2670   -1.1920    0.0000 C   0  0
   38.5530   -1.6040    0.0000 C   0  0
   37.8380   -1.1920    0.0000 C   0  0
   37.1240   -1.6040    0.0000 C   0  0
   37.1240   -2.4290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:2(9Z,12Z))
LMGP02010042

> <Source_Id>
HMDB08928
LMGP02010042

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15601

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   34.4520  -10.5240    0.0000 C   0  0
   34.4520  -11.3490    0.0000 C   0  0  1  0  0  0
   33.7380  -11.7620    0.0000 C   0  0
   35.1670  -10.1120    0.0000 O   0  0
   33.0240  -11.3490    0.0000 O   0  0
   35.1670  -11.7620    0.0000 O   0  0
   35.1670   -9.2870    0.0000 P   0  0
   34.3420   -9.2870    0.0000 O   0  0
   35.9920   -9.2870    0.0000 O   0  0
   35.1670   -8.4620    0.0000 O   0  0
   35.8810   -8.0490    0.0000 C   0  0
   35.8810   -7.2240    0.0000 C   0  0
   36.5960   -6.8120    0.0000 N   0  0
   21.5920  -11.3490    0.0000 C   0  0
   22.3060  -11.7620    0.0000 C   0  0
   23.0210  -11.3490    0.0000 C   0  0
   23.7350  -11.7620    0.0000 C   0  0
   24.4500  -11.3490    0.0000 C   0  0
   25.1640  -11.7620    0.0000 C   0  0
   25.8790  -11.3490    0.0000 C   0  0
   26.5930  -11.7620    0.0000 C   0  0
   27.3080  -11.3490    0.0000 C   0  0
   28.0220  -11.7620    0.0000 C   0  0
   28.7370  -11.3490    0.0000 C   0  0
   29.4510  -11.7620    0.0000 C   0  0
   30.1660  -11.3490    0.0000 C   0  0
   30.8800  -11.7620    0.0000 C   0  0
   31.5950  -11.3490    0.0000 C   0  0
   32.3090  -11.7620    0.0000 C   0  0
   32.3090  -12.5870    0.0000 O   0  0
   37.3100  -10.5240    0.0000 C   0  0
   38.0250  -10.1120    0.0000 C   0  0
   38.0250   -9.2870    0.0000 C   0  0
   38.7390   -8.8740    0.0000 C   0  0
   38.7390   -8.0490    0.0000 C   0  0
   39.4540   -7.6370    0.0000 C   0  0
   40.1680   -8.0490    0.0000 C   0  0
   40.1680   -8.8740    0.0000 C   0  0
   40.8830   -9.2870    0.0000 C   0  0
   40.8830  -10.1120    0.0000 C   0  0
   40.1680  -10.5240    0.0000 C   0  0
   40.1680  -11.3490    0.0000 C   0  0
   39.4540  -11.7620    0.0000 C   0  0
   38.7390  -11.3490    0.0000 C   0  0
   38.0250  -11.7620    0.0000 C   0  0
   37.3100  -11.3490    0.0000 C   0  0
   36.5960  -11.7620    0.0000 C   0  0
   35.8810  -11.3490    0.0000 C   0  0
   35.8810  -10.5240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08929

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15602

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.6950   -2.3230    0.0000 C   0  0
   35.6950   -1.4980    0.0000 C   0  0  1  0  0  0
   34.9800   -1.0860    0.0000 C   0  0
   34.9800   -2.7360    0.0000 O   0  0
   34.2660   -1.4980    0.0000 O   0  0
   36.4090   -1.0860    0.0000 O   0  0
   34.9800   -3.5600    0.0000 P   0  0
   35.8060   -3.5600    0.0000 O   0  0
   34.1560   -3.5600    0.0000 O   0  0
   34.9800   -4.3860    0.0000 O   0  0
   34.2660   -4.7980    0.0000 C   0  0
   34.2660   -5.6230    0.0000 C   0  0
   33.5520   -6.0360    0.0000 N   0  0
   22.8340   -1.4980    0.0000 C   0  0
   23.5490   -1.0860    0.0000 C   0  0
   24.2630   -1.4980    0.0000 C   0  0
   24.9780   -1.0860    0.0000 C   0  0
   25.6920   -1.4980    0.0000 C   0  0
   26.4070   -1.0860    0.0000 C   0  0
   27.1210   -1.4980    0.0000 C   0  0
   27.8360   -1.0860    0.0000 C   0  0
   28.5500   -1.4980    0.0000 C   0  0
   29.2650   -1.0860    0.0000 C   0  0
   29.9790   -1.4980    0.0000 C   0  0
   30.6940   -1.0860    0.0000 C   0  0
   31.4080   -1.4980    0.0000 C   0  0
   32.1230   -1.0860    0.0000 C   0  0
   32.8370   -1.4980    0.0000 C   0  0
   33.5520   -1.0860    0.0000 C   0  0
   33.5520   -0.2600    0.0000 O   0  0
   41.4110    2.6270    0.0000 C   0  0
   42.1250    2.2140    0.0000 C   0  0
   42.8400    2.6270    0.0000 C   0  0
   43.5540    2.2140    0.0000 C   0  0
   43.5540    1.3900    0.0000 C   0  0
   44.2690    0.9770    0.0000 C   0  0
   44.2690    0.1520    0.0000 C   0  0
   43.5540   -0.2600    0.0000 C   0  0
   43.5540   -1.0860    0.0000 C   0  0
   42.8400   -1.4980    0.0000 C   0  0
   42.1250   -1.0860    0.0000 C   0  0
   41.4110   -1.4980    0.0000 C   0  0
   40.6960   -1.0860    0.0000 C   0  0
   39.9820   -1.4980    0.0000 C   0  0
   39.2670   -1.0860    0.0000 C   0  0
   38.5530   -1.4980    0.0000 C   0  0
   37.8380   -1.0860    0.0000 C   0  0
   37.1240   -1.4980    0.0000 C   0  0
   37.1240   -2.3230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:3(9Z,12Z,15Z))
LMGP02010041

> <Source_Id>
HMDB08930
LMGP02010041

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15603

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   34.4520  -10.4020    0.0000 C   0  0
   34.4520  -11.2260    0.0000 C   0  0  1  0  0  0
   33.7380  -11.6390    0.0000 C   0  0
   35.1670   -9.9890    0.0000 O   0  0
   33.0240  -11.2260    0.0000 O   0  0
   35.1670  -11.6390    0.0000 O   0  0
   35.1670   -9.1640    0.0000 P   0  0
   34.3420   -9.1640    0.0000 O   0  0
   35.9920   -9.1640    0.0000 O   0  0
   35.1670   -8.3390    0.0000 O   0  0
   35.8810   -7.9260    0.0000 C   0  0
   35.8810   -7.1020    0.0000 C   0  0
   36.5960   -6.6890    0.0000 N   0  0
   21.5920  -11.2260    0.0000 C   0  0
   22.3060  -11.6390    0.0000 C   0  0
   23.0210  -11.2260    0.0000 C   0  0
   23.7350  -11.6390    0.0000 C   0  0
   24.4500  -11.2260    0.0000 C   0  0
   25.1640  -11.6390    0.0000 C   0  0
   25.8790  -11.2260    0.0000 C   0  0
   26.5930  -11.6390    0.0000 C   0  0
   27.3080  -11.2260    0.0000 C   0  0
   28.0220  -11.6390    0.0000 C   0  0
   28.7370  -11.2260    0.0000 C   0  0
   29.4510  -11.6390    0.0000 C   0  0
   30.1660  -11.2260    0.0000 C   0  0
   30.8800  -11.6390    0.0000 C   0  0
   31.5950  -11.2260    0.0000 C   0  0
   32.3090  -11.6390    0.0000 C   0  0
   32.3090  -12.4640    0.0000 O   0  0
   36.5960   -9.1640    0.0000 C   0  0
   37.3100   -8.7520    0.0000 C   0  0
   37.3100   -7.9260    0.0000 C   0  0
   38.0250   -7.5140    0.0000 C   0  0
   38.7390   -7.9260    0.0000 C   0  0
   39.4540   -7.5140    0.0000 C   0  0
   40.1680   -7.9260    0.0000 C   0  0
   40.1680   -8.7520    0.0000 C   0  0
   40.8830   -9.1640    0.0000 C   0  0
   40.8830   -9.9890    0.0000 C   0  0
   40.1680  -10.4020    0.0000 C   0  0
   40.1680  -11.2260    0.0000 C   0  0
   39.4540  -11.6390    0.0000 C   0  0
   38.7390  -11.2260    0.0000 C   0  0
   38.0250  -11.6390    0.0000 C   0  0
   37.3100  -11.2260    0.0000 C   0  0
   36.5960  -11.6390    0.0000 C   0  0
   35.8810  -11.2260    0.0000 C   0  0
   35.8810  -10.4020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08931

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15604

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.2570  -11.8650    0.0000 C   0  0
   35.2570  -12.6900    0.0000 C   0  0  1  0  0  0
   34.5430  -13.1020    0.0000 C   0  0
   35.9720  -11.4520    0.0000 O   0  0
   33.8280  -12.6900    0.0000 O   0  0
   35.9720  -13.1020    0.0000 O   0  0
   35.9720  -10.6270    0.0000 P   0  0
   35.1470  -10.6270    0.0000 O   0  0
   36.7970  -10.6270    0.0000 O   0  0
   35.9720   -9.8020    0.0000 O   0  0
   36.6860   -9.3900    0.0000 C   0  0
   36.6860   -8.5650    0.0000 C   0  0
   37.4010   -8.1520    0.0000 N   0  0
   22.3970  -12.6900    0.0000 C   0  0
   23.1110  -13.1020    0.0000 C   0  0
   23.8260  -12.6900    0.0000 C   0  0
   24.5400  -13.1020    0.0000 C   0  0
   25.2550  -12.6900    0.0000 C   0  0
   25.9690  -13.1020    0.0000 C   0  0
   26.6840  -12.6900    0.0000 C   0  0
   27.3980  -13.1020    0.0000 C   0  0
   28.1130  -12.6900    0.0000 C   0  0
   28.8270  -13.1020    0.0000 C   0  0
   29.5420  -12.6900    0.0000 C   0  0
   30.2560  -13.1020    0.0000 C   0  0
   30.9700  -12.6900    0.0000 C   0  0
   31.6850  -13.1020    0.0000 C   0  0
   32.4000  -12.6900    0.0000 C   0  0
   33.1140  -13.1020    0.0000 C   0  0
   33.1140  -13.9270    0.0000 O   0  0
   50.2610  -13.1020    0.0000 C   0  0
   49.5470  -12.6900    0.0000 C   0  0
   48.8320  -13.1020    0.0000 C   0  0
   48.1180  -12.6900    0.0000 C   0  0
   47.4030  -13.1020    0.0000 C   0  0
   46.6890  -12.6900    0.0000 C   0  0
   45.9740  -13.1020    0.0000 C   0  0
   45.2600  -12.6900    0.0000 C   0  0
   44.5460  -13.1020    0.0000 C   0  0
   43.8310  -12.6900    0.0000 C   0  0
   43.1160  -13.1020    0.0000 C   0  0
   42.4020  -12.6900    0.0000 C   0  0
   41.6880  -13.1020    0.0000 C   0  0
   40.9730  -12.6900    0.0000 C   0  0
   40.2590  -13.1020    0.0000 C   0  0
   39.5440  -12.6900    0.0000 C   0  0
   38.8300  -13.1020    0.0000 C   0  0
   38.1150  -12.6900    0.0000 C   0  0
   37.4010  -13.1020    0.0000 C   0  0
   36.6860  -12.6900    0.0000 C   0  0
   36.6860  -11.8650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:0)
LMGP02010270

> <Source_Id>
HMDB08932
LMGP02010270

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15605

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.6540   -2.0920    0.0000 C   0  0
   35.6540   -1.2660    0.0000 C   0  0  1  0  0  0
   34.9400   -0.8540    0.0000 C   0  0
   34.9400   -2.5040    0.0000 O   0  0
   34.2260   -1.2660    0.0000 O   0  0
   36.3690   -0.8540    0.0000 O   0  0
   34.9400   -3.3290    0.0000 P   0  0
   35.7650   -3.3290    0.0000 O   0  0
   34.1150   -3.3290    0.0000 O   0  0
   34.9400   -4.1540    0.0000 O   0  0
   34.2260   -4.5660    0.0000 C   0  0
   34.2260   -5.3920    0.0000 C   0  0
   33.5110   -5.8040    0.0000 N   0  0
   22.7940   -1.2660    0.0000 C   0  0
   23.5080   -0.8540    0.0000 C   0  0
   24.2230   -1.2660    0.0000 C   0  0
   24.9370   -0.8540    0.0000 C   0  0
   25.6520   -1.2660    0.0000 C   0  0
   26.3660   -0.8540    0.0000 C   0  0
   27.0810   -1.2660    0.0000 C   0  0
   27.7950   -0.8540    0.0000 C   0  0
   28.5100   -1.2660    0.0000 C   0  0
   29.2240   -0.8540    0.0000 C   0  0
   29.9390   -1.2660    0.0000 C   0  0
   30.6530   -0.8540    0.0000 C   0  0
   31.3680   -1.2660    0.0000 C   0  0
   32.0820   -0.8540    0.0000 C   0  0
   32.7970   -1.2660    0.0000 C   0  0
   33.5110   -0.8540    0.0000 C   0  0
   33.5110   -0.0290    0.0000 O   0  0
   42.0850    4.0960    0.0000 C   0  0
   42.7990    3.6840    0.0000 C   0  0
   42.7990    2.8580    0.0000 C   0  0
   43.5140    2.4460    0.0000 C   0  0
   43.5140    1.6210    0.0000 C   0  0
   44.2280    1.2080    0.0000 C   0  0
   44.2280    0.3840    0.0000 C   0  0
   44.9430   -0.0290    0.0000 C   0  0
   44.9430   -0.8540    0.0000 C   0  0
   44.2280   -1.2660    0.0000 C   0  0
   43.5140   -0.8540    0.0000 C   0  0
   42.7990   -1.2660    0.0000 C   0  0
   42.0850   -0.8540    0.0000 C   0  0
   41.3700   -1.2660    0.0000 C   0  0
   40.6560   -0.8540    0.0000 C   0  0
   39.9410   -1.2660    0.0000 C   0  0
   39.2270   -0.8540    0.0000 C   0  0
   38.5120   -1.2660    0.0000 C   0  0
   37.7980   -0.8540    0.0000 C   0  0
   37.0840   -1.2660    0.0000 C   0  0
   37.0840   -2.0920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:1(11Z))
LMGP02010312

> <Source_Id>
HMDB08933
LMGP02010312

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15606

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.8210   -2.1600    0.0000 C   0  0
   35.8210   -1.3350    0.0000 C   0  0  1  0  0  0
   35.1070   -0.9230    0.0000 C   0  0
   35.1070   -2.5730    0.0000 O   0  0
   34.3920   -1.3350    0.0000 O   0  0
   36.5360   -0.9230    0.0000 O   0  0
   35.1070   -3.3980    0.0000 P   0  0
   35.9320   -3.3980    0.0000 O   0  0
   34.2820   -3.3980    0.0000 O   0  0
   35.1070   -4.2230    0.0000 O   0  0
   34.3920   -4.6350    0.0000 C   0  0
   34.3920   -5.4600    0.0000 C   0  0
   33.6780   -5.8730    0.0000 N   0  0
   22.9610   -1.3350    0.0000 C   0  0
   23.6750   -0.9230    0.0000 C   0  0
   24.3900   -1.3350    0.0000 C   0  0
   25.1040   -0.9230    0.0000 C   0  0
   25.8180   -1.3350    0.0000 C   0  0
   26.5330   -0.9230    0.0000 C   0  0
   27.2470   -1.3350    0.0000 C   0  0
   27.9620   -0.9230    0.0000 C   0  0
   28.6760   -1.3350    0.0000 C   0  0
   29.3910   -0.9230    0.0000 C   0  0
   30.1050   -1.3350    0.0000 C   0  0
   30.8200   -0.9230    0.0000 C   0  0
   31.5340   -1.3350    0.0000 C   0  0
   32.2490   -0.9230    0.0000 C   0  0
   32.9630   -1.3350    0.0000 C   0  0
   33.6780   -0.9230    0.0000 C   0  0
   33.6780   -0.0980    0.0000 O   0  0
   42.2510    1.5520    0.0000 C   0  0
   42.9660    1.1400    0.0000 C   0  0
   43.6800    1.5520    0.0000 C   0  0
   44.3950    1.1400    0.0000 C   0  0
   45.1090    1.5520    0.0000 C   0  0
   45.8240    1.1400    0.0000 C   0  0
   45.8240    0.3150    0.0000 C   0  0
   45.1090   -0.0980    0.0000 C   0  0
   45.1090   -0.9230    0.0000 C   0  0
   44.3950   -1.3350    0.0000 C   0  0
   43.6800   -0.9230    0.0000 C   0  0
   42.9660   -1.3350    0.0000 C   0  0
   42.2510   -0.9230    0.0000 C   0  0
   41.5370   -1.3350    0.0000 C   0  0
   40.8220   -0.9230    0.0000 C   0  0
   40.1080   -1.3350    0.0000 C   0  0
   39.3940   -0.9230    0.0000 C   0  0
   38.6790   -1.3350    0.0000 C   0  0
   37.9640   -0.9230    0.0000 C   0  0
   37.2500   -1.3350    0.0000 C   0  0
   37.2500   -2.1600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:2(11Z,14Z))

> <Source_Id>
HMDB08934

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15607

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.4150   -3.3300    0.0000 C   0  0
   15.6800   -2.9560    0.0000 C   0  0  1  0  0  0
   14.9880   -3.4050    0.0000 C   0  0
   17.1070   -2.8810    0.0000 O   0  0
   14.2530   -3.0310    0.0000 O   0  0
   15.6360   -2.1320    0.0000 O   0  0
   17.8420   -3.2550    0.0000 P   0  0
   18.2160   -2.5200    0.0000 O   0  0
   17.4670   -3.9900    0.0000 O   0  0
   18.5770   -3.6300    0.0000 O   0  0
   19.2690   -3.1800    0.0000 C   0  0
   20.0040   -3.5550    0.0000 C   0  0
   20.6960   -3.1060    0.0000 N   0  0
    2.8370   -3.6300    0.0000 C   0  0
    3.5720   -4.0040    0.0000 C   0  0
    4.2640   -3.5550    0.0000 C   0  0
    4.9990   -3.9300    0.0000 C   0  0
    5.6910   -3.4800    0.0000 C   0  0
    6.4260   -3.8550    0.0000 C   0  0
    7.1180   -3.4050    0.0000 C   0  0
    7.8530   -3.7800    0.0000 C   0  0
    8.5450   -3.3300    0.0000 C   0  0
    9.2800   -3.7050    0.0000 C   0  0
    9.9720   -3.2550    0.0000 C   0  0
   10.7070   -3.6300    0.0000 C   0  0
   11.3990   -3.1800    0.0000 C   0  0
   12.1340   -3.5550    0.0000 C   0  0
   12.8260   -3.1060    0.0000 C   0  0
   13.5610   -3.4800    0.0000 C   0  0
   13.6040   -4.3040    0.0000 O   0  0
    9.0200    1.2380    0.0000 C   0  0
    9.7120    1.6880    0.0000 C   0  0
   10.4470    1.3130    0.0000 C   0  0
   11.1390    1.7630    0.0000 C   0  0
   11.8740    1.3880    0.0000 C   0  0
   12.5660    1.8380    0.0000 C   0  0
   13.3010    1.4630    0.0000 C   0  0
   13.9930    1.9120    0.0000 C   0  0
   13.9500    2.7360    0.0000 C   0  0
   14.6420    3.1860    0.0000 C   0  0
   15.3770    2.8110    0.0000 C   0  0
   16.0690    3.2610    0.0000 C   0  0
   16.8040    2.8860    0.0000 C   0  0
   16.8470    2.0620    0.0000 C   0  0
   17.5820    1.6880    0.0000 C   0  0
   17.6260    0.8640    0.0000 C   0  0
   16.9340    0.4150    0.0000 C   0  0
   16.9770   -0.4090    0.0000 C   0  0
   16.2850   -0.8590    0.0000 C   0  0
   16.3280   -1.6820    0.0000 C   0  0
   17.0630   -2.0570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08935

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15608

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.5670  -10.8810    0.0000 C   0  0
   34.5670  -11.7060    0.0000 C   0  0  1  0  0  0
   33.8530  -12.1190    0.0000 C   0  0
   35.2820  -10.4690    0.0000 O   0  0
   33.1380  -11.7060    0.0000 O   0  0
   35.2820  -12.1190    0.0000 O   0  0
   35.2820   -9.6440    0.0000 P   0  0
   34.4570   -9.6440    0.0000 O   0  0
   36.1070   -9.6440    0.0000 O   0  0
   35.2820   -8.8190    0.0000 O   0  0
   35.9960   -8.4060    0.0000 C   0  0
   35.9960   -7.5810    0.0000 C   0  0
   36.7110   -7.1690    0.0000 N   0  0
   21.7070  -11.7060    0.0000 C   0  0
   22.4210  -12.1190    0.0000 C   0  0
   23.1360  -11.7060    0.0000 C   0  0
   23.8500  -12.1190    0.0000 C   0  0
   24.5650  -11.7060    0.0000 C   0  0
   25.2790  -12.1190    0.0000 C   0  0
   25.9940  -11.7060    0.0000 C   0  0
   26.7080  -12.1190    0.0000 C   0  0
   27.4220  -11.7060    0.0000 C   0  0
   28.1370  -12.1190    0.0000 C   0  0
   28.8510  -11.7060    0.0000 C   0  0
   29.5660  -12.1190    0.0000 C   0  0
   30.2800  -11.7060    0.0000 C   0  0
   30.9950  -12.1190    0.0000 C   0  0
   31.7090  -11.7060    0.0000 C   0  0
   32.4240  -12.1190    0.0000 C   0  0
   32.4240  -12.9440    0.0000 O   0  0
   38.8540  -10.8810    0.0000 C   0  0
   39.5680  -10.4690    0.0000 C   0  0
   39.5680   -9.6440    0.0000 C   0  0
   40.2830   -9.2310    0.0000 C   0  0
   40.2830   -8.4060    0.0000 C   0  0
   40.9970   -7.9940    0.0000 C   0  0
   41.7120   -8.4060    0.0000 C   0  0
   41.7120   -9.2310    0.0000 C   0  0
   42.4260   -9.6440    0.0000 C   0  0
   42.4260  -10.4690    0.0000 C   0  0
   41.7120  -10.8810    0.0000 C   0  0
   41.7120  -11.7060    0.0000 C   0  0
   40.9970  -12.1190    0.0000 C   0  0
   40.2830  -11.7060    0.0000 C   0  0
   39.5680  -12.1190    0.0000 C   0  0
   38.8540  -11.7060    0.0000 C   0  0
   38.1400  -12.1190    0.0000 C   0  0
   37.4250  -11.7060    0.0000 C   0  0
   36.7110  -12.1190    0.0000 C   0  0
   35.9960  -11.7060    0.0000 C   0  0
   35.9960  -10.8810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08936

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15609

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.0580   -2.9870    0.0000 C   0  0
   15.3230   -2.6120    0.0000 C   0  0  1  0  0  0
   14.6310   -3.0620    0.0000 C   0  0
   16.7500   -2.5370    0.0000 O   0  0
   13.8960   -2.6870    0.0000 O   0  0
   15.2790   -1.7880    0.0000 O   0  0
   17.4850   -2.9120    0.0000 P   0  0
   17.8590   -2.1770    0.0000 O   0  0
   17.1100   -3.6470    0.0000 O   0  0
   18.2200   -3.2860    0.0000 O   0  0
   18.9120   -2.8370    0.0000 C   0  0
   19.6470   -3.2120    0.0000 C   0  0
   20.3390   -2.7620    0.0000 N   0  0
    2.4800   -3.2860    0.0000 C   0  0
    3.2150   -3.6610    0.0000 C   0  0
    3.9070   -3.2120    0.0000 C   0  0
    4.6420   -3.5860    0.0000 C   0  0
    5.3340   -3.1370    0.0000 C   0  0
    6.0690   -3.5110    0.0000 C   0  0
    6.7610   -3.0620    0.0000 C   0  0
    7.4960   -3.4360    0.0000 C   0  0
    8.1880   -2.9870    0.0000 C   0  0
    8.9230   -3.3610    0.0000 C   0  0
    9.6150   -2.9120    0.0000 C   0  0
   10.3500   -3.2860    0.0000 C   0  0
   11.0420   -2.8370    0.0000 C   0  0
   11.7770   -3.2120    0.0000 C   0  0
   12.4690   -2.7620    0.0000 C   0  0
   13.2040   -3.1370    0.0000 C   0  0
   13.2470   -3.9600    0.0000 O   0  0
   15.7980    1.9560    0.0000 C   0  0
   15.8420    1.1330    0.0000 C   0  0
   15.1500    0.6830    0.0000 C   0  0
   14.4150    1.0580    0.0000 C   0  0
   13.7230    0.6080    0.0000 C   0  0
   12.9880    0.9830    0.0000 C   0  0
   12.9440    1.8070    0.0000 C   0  0
   13.6360    2.2560    0.0000 C   0  0
   13.5930    3.0800    0.0000 C   0  0
   14.2850    3.5290    0.0000 C   0  0
   15.0200    3.1550    0.0000 C   0  0
   15.7120    3.6040    0.0000 C   0  0
   16.4470    3.2300    0.0000 C   0  0
   16.4900    2.4060    0.0000 C   0  0
   17.2250    2.0310    0.0000 C   0  0
   17.2680    1.2070    0.0000 C   0  0
   16.5770    0.7580    0.0000 C   0  0
   16.6200   -0.0660    0.0000 C   0  0
   15.9280   -0.5150    0.0000 C   0  0
   15.9710   -1.3390    0.0000 C   0  0
   16.7060   -1.7140    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:4(5Z,8Z,11Z,14Z))
LMGP02010096

> <Source_Id>
HMDB08937
LMGP02010096

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15610

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.5670  -10.7640    0.0000 C   0  0
   34.5670  -11.5880    0.0000 C   0  0  1  0  0  0
   33.8530  -12.0010    0.0000 C   0  0
   35.2820  -10.3510    0.0000 O   0  0
   33.1380  -11.5880    0.0000 O   0  0
   35.2820  -12.0010    0.0000 O   0  0
   35.2820   -9.5260    0.0000 P   0  0
   34.4570   -9.5260    0.0000 O   0  0
   36.1070   -9.5260    0.0000 O   0  0
   35.2820   -8.7010    0.0000 O   0  0
   35.9960   -8.2880    0.0000 C   0  0
   35.9960   -7.4640    0.0000 C   0  0
   36.7110   -7.0510    0.0000 N   0  0
   21.7070  -11.5880    0.0000 C   0  0
   22.4210  -12.0010    0.0000 C   0  0
   23.1360  -11.5880    0.0000 C   0  0
   23.8500  -12.0010    0.0000 C   0  0
   24.5650  -11.5880    0.0000 C   0  0
   25.2790  -12.0010    0.0000 C   0  0
   25.9940  -11.5880    0.0000 C   0  0
   26.7080  -12.0010    0.0000 C   0  0
   27.4220  -11.5880    0.0000 C   0  0
   28.1370  -12.0010    0.0000 C   0  0
   28.8510  -11.5880    0.0000 C   0  0
   29.5660  -12.0010    0.0000 C   0  0
   30.2800  -11.5880    0.0000 C   0  0
   30.9950  -12.0010    0.0000 C   0  0
   31.7090  -11.5880    0.0000 C   0  0
   32.4240  -12.0010    0.0000 C   0  0
   32.4240  -12.8260    0.0000 O   0  0
   38.1400   -9.5260    0.0000 C   0  0
   38.8540   -9.1140    0.0000 C   0  0
   38.8540   -8.2880    0.0000 C   0  0
   39.5680   -7.8760    0.0000 C   0  0
   40.2830   -8.2880    0.0000 C   0  0
   40.9970   -7.8760    0.0000 C   0  0
   41.7120   -8.2880    0.0000 C   0  0
   41.7120   -9.1140    0.0000 C   0  0
   42.4260   -9.5260    0.0000 C   0  0
   42.4260  -10.3510    0.0000 C   0  0
   41.7120  -10.7640    0.0000 C   0  0
   41.7120  -11.5880    0.0000 C   0  0
   40.9970  -12.0010    0.0000 C   0  0
   40.2830  -11.5880    0.0000 C   0  0
   39.5680  -12.0010    0.0000 C   0  0
   38.8540  -11.5880    0.0000 C   0  0
   38.1400  -12.0010    0.0000 C   0  0
   37.4250  -11.5880    0.0000 C   0  0
   36.7110  -12.0010    0.0000 C   0  0
   35.9960  -11.5880    0.0000 C   0  0
   35.9960  -10.7640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08938

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15611

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.1530   -2.9400    0.0000 C   0  0
   15.4180   -2.5650    0.0000 C   0  0  1  0  0  0
   14.7260   -3.0150    0.0000 C   0  0
   16.8450   -2.4900    0.0000 O   0  0
   13.9910   -2.6400    0.0000 O   0  0
   15.3750   -1.7410    0.0000 O   0  0
   17.5800   -2.8650    0.0000 P   0  0
   17.9540   -2.1300    0.0000 O   0  0
   17.2050   -3.6000    0.0000 O   0  0
   18.3150   -3.2390    0.0000 O   0  0
   19.0070   -2.7900    0.0000 C   0  0
   19.7420   -3.1640    0.0000 C   0  0
   20.4340   -2.7150    0.0000 N   0  0
    2.5750   -3.2390    0.0000 C   0  0
    3.3100   -3.6140    0.0000 C   0  0
    4.0020   -3.1640    0.0000 C   0  0
    4.7370   -3.5390    0.0000 C   0  0
    5.4290   -3.0900    0.0000 C   0  0
    6.1640   -3.4640    0.0000 C   0  0
    6.8560   -3.0150    0.0000 C   0  0
    7.5910   -3.3890    0.0000 C   0  0
    8.2830   -2.9400    0.0000 C   0  0
    9.0180   -3.3140    0.0000 C   0  0
    9.7100   -2.8650    0.0000 C   0  0
   10.4450   -3.2390    0.0000 C   0  0
   11.1370   -2.7900    0.0000 C   0  0
   11.8720   -3.1640    0.0000 C   0  0
   12.5640   -2.7150    0.0000 C   0  0
   13.2990   -3.0900    0.0000 C   0  0
   13.3420   -3.9130    0.0000 O   0  0
   15.2450    0.7300    0.0000 C   0  0
   15.2880   -0.0940    0.0000 C   0  0
   14.5960   -0.5430    0.0000 C   0  0
   13.8610   -0.1690    0.0000 C   0  0
   13.8180    0.6550    0.0000 C   0  0
   13.0830    1.0300    0.0000 C   0  0
   13.0400    1.8540    0.0000 C   0  0
   13.7310    2.3030    0.0000 C   0  0
   13.6880    3.1270    0.0000 C   0  0
   14.3800    3.5760    0.0000 C   0  0
   15.1150    3.2020    0.0000 C   0  0
   15.8070    3.6510    0.0000 C   0  0
   16.5420    3.2770    0.0000 C   0  0
   16.5850    2.4530    0.0000 C   0  0
   17.3200    2.0780    0.0000 C   0  0
   17.3640    1.2540    0.0000 C   0  0
   16.6720    0.8050    0.0000 C   0  0
   16.7150   -0.0190    0.0000 C   0  0
   16.0230   -0.4680    0.0000 C   0  0
   16.0670   -1.2920    0.0000 C   0  0
   16.8020   -1.6660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08939

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15612

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.3310  -12.1860    0.0000 C   0  0
   35.3310  -13.0110    0.0000 C   0  0  1  0  0  0
   34.6160  -13.4230    0.0000 C   0  0
   36.0450  -11.7730    0.0000 O   0  0
   33.9020  -13.0110    0.0000 O   0  0
   36.0450  -13.4230    0.0000 O   0  0
   36.0450  -10.9480    0.0000 P   0  0
   35.2200  -10.9480    0.0000 O   0  0
   36.8700  -10.9480    0.0000 O   0  0
   36.0450  -10.1230    0.0000 O   0  0
   36.7600   -9.7110    0.0000 C   0  0
   36.7600   -8.8860    0.0000 C   0  0
   37.4740   -8.4730    0.0000 N   0  0
   22.4700  -13.0110    0.0000 C   0  0
   23.1850  -13.4230    0.0000 C   0  0
   23.8990  -13.0110    0.0000 C   0  0
   24.6140  -13.4230    0.0000 C   0  0
   25.3280  -13.0110    0.0000 C   0  0
   26.0430  -13.4230    0.0000 C   0  0
   26.7570  -13.0110    0.0000 C   0  0
   27.4720  -13.4230    0.0000 C   0  0
   28.1860  -13.0110    0.0000 C   0  0
   28.9010  -13.4230    0.0000 C   0  0
   29.6150  -13.0110    0.0000 C   0  0
   30.3300  -13.4230    0.0000 C   0  0
   31.0440  -13.0110    0.0000 C   0  0
   31.7590  -13.4230    0.0000 C   0  0
   32.4730  -13.0110    0.0000 C   0  0
   33.1880  -13.4230    0.0000 C   0  0
   33.1880  -14.2480    0.0000 O   0  0
   51.7640  -13.4230    0.0000 C   0  0
   51.0490  -13.0110    0.0000 C   0  0
   50.3350  -13.4230    0.0000 C   0  0
   49.6200  -13.0110    0.0000 C   0  0
   48.9060  -13.4230    0.0000 C   0  0
   48.1910  -13.0110    0.0000 C   0  0
   47.4770  -13.4230    0.0000 C   0  0
   46.7620  -13.0110    0.0000 C   0  0
   46.0480  -13.4230    0.0000 C   0  0
   45.3340  -13.0110    0.0000 C   0  0
   44.6190  -13.4230    0.0000 C   0  0
   43.9050  -13.0110    0.0000 C   0  0
   43.1900  -13.4230    0.0000 C   0  0
   42.4760  -13.0110    0.0000 C   0  0
   41.7610  -13.4230    0.0000 C   0  0
   41.0470  -13.0110    0.0000 C   0  0
   40.3320  -13.4230    0.0000 C   0  0
   39.6180  -13.0110    0.0000 C   0  0
   38.9030  -13.4230    0.0000 C   0  0
   38.1890  -13.0110    0.0000 C   0  0
   37.4740  -13.4230    0.0000 C   0  0
   36.7600  -13.0110    0.0000 C   0  0
   36.7600  -12.1860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:0)
LMGP02010132

> <Source_Id>
HMDB08940
LMGP02010132

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15613

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.7700   -1.8190    0.0000 C   0  0
   35.7700   -0.9940    0.0000 C   0  0  1  0  0  0
   35.0560   -0.5810    0.0000 C   0  0
   35.0560   -2.2310    0.0000 O   0  0
   34.3420   -0.9940    0.0000 O   0  0
   36.4850   -0.5810    0.0000 O   0  0
   35.0560   -3.0560    0.0000 P   0  0
   35.8810   -3.0560    0.0000 O   0  0
   34.2310   -3.0560    0.0000 O   0  0
   35.0560   -3.8810    0.0000 O   0  0
   34.3420   -4.2940    0.0000 C   0  0
   34.3420   -5.1190    0.0000 C   0  0
   33.6270   -5.5310    0.0000 N   0  0
   22.9100   -0.9940    0.0000 C   0  0
   23.6240   -0.5810    0.0000 C   0  0
   24.3390   -0.9940    0.0000 C   0  0
   25.0530   -0.5810    0.0000 C   0  0
   25.7680   -0.9940    0.0000 C   0  0
   26.4820   -0.5810    0.0000 C   0  0
   27.1970   -0.9940    0.0000 C   0  0
   27.9110   -0.5810    0.0000 C   0  0
   28.6260   -0.9940    0.0000 C   0  0
   29.3400   -0.5810    0.0000 C   0  0
   30.0550   -0.9940    0.0000 C   0  0
   30.7690   -0.5810    0.0000 C   0  0
   31.4840   -0.9940    0.0000 C   0  0
   32.1980   -0.5810    0.0000 C   0  0
   32.9120   -0.9940    0.0000 C   0  0
   33.6270   -0.5810    0.0000 C   0  0
   33.6270    0.2440    0.0000 O   0  0
   43.6300    4.3690    0.0000 C   0  0
   44.3440    3.9560    0.0000 C   0  0
   44.3440    3.1310    0.0000 C   0  0
   45.0580    2.7190    0.0000 C   0  0
   45.0580    1.8940    0.0000 C   0  0
   45.7730    1.4810    0.0000 C   0  0
   45.7730    0.6560    0.0000 C   0  0
   46.4880    0.2440    0.0000 C   0  0
   46.4880   -0.5810    0.0000 C   0  0
   45.7730   -0.9940    0.0000 C   0  0
   45.0580   -0.5810    0.0000 C   0  0
   44.3440   -0.9940    0.0000 C   0  0
   43.6300   -0.5810    0.0000 C   0  0
   42.9150   -0.9940    0.0000 C   0  0
   42.2010   -0.5810    0.0000 C   0  0
   41.4860   -0.9940    0.0000 C   0  0
   40.7720   -0.5810    0.0000 C   0  0
   40.0570   -0.9940    0.0000 C   0  0
   39.3430   -0.5810    0.0000 C   0  0
   38.6280   -0.9940    0.0000 C   0  0
   37.9140   -0.5810    0.0000 C   0  0
   37.1990   -0.9940    0.0000 C   0  0
   37.1990   -1.8190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:1(13Z))
LMGP02010136

> <Source_Id>
HMDB08941
LMGP02010136

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15614

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.9310   -1.8850    0.0000 C   0  0
   35.9310   -1.0600    0.0000 C   0  0  1  0  0  0
   35.2160   -0.6470    0.0000 C   0  0
   35.2160   -2.2970    0.0000 O   0  0
   34.5020   -1.0600    0.0000 O   0  0
   36.6450   -0.6470    0.0000 O   0  0
   35.2160   -3.1220    0.0000 P   0  0
   36.0410   -3.1220    0.0000 O   0  0
   34.3910   -3.1220    0.0000 O   0  0
   35.2160   -3.9470    0.0000 O   0  0
   34.5020   -4.3600    0.0000 C   0  0
   34.5020   -5.1850    0.0000 C   0  0
   33.7870   -5.5970    0.0000 N   0  0
   23.0700   -1.0600    0.0000 C   0  0
   23.7850   -0.6470    0.0000 C   0  0
   24.4990   -1.0600    0.0000 C   0  0
   25.2140   -0.6470    0.0000 C   0  0
   25.9280   -1.0600    0.0000 C   0  0
   26.6430   -0.6470    0.0000 C   0  0
   27.3570   -1.0600    0.0000 C   0  0
   28.0720   -0.6470    0.0000 C   0  0
   28.7860   -1.0600    0.0000 C   0  0
   29.5010   -0.6470    0.0000 C   0  0
   30.2150   -1.0600    0.0000 C   0  0
   30.9300   -0.6470    0.0000 C   0  0
   31.6440   -1.0600    0.0000 C   0  0
   32.3580   -0.6470    0.0000 C   0  0
   33.0730   -1.0600    0.0000 C   0  0
   33.7870   -0.6470    0.0000 C   0  0
   33.7870    0.1780    0.0000 O   0  0
   43.7900    1.8280    0.0000 C   0  0
   44.5040    1.4150    0.0000 C   0  0
   45.2190    1.8280    0.0000 C   0  0
   45.9330    1.4150    0.0000 C   0  0
   46.6480    1.8280    0.0000 C   0  0
   47.3620    1.4150    0.0000 C   0  0
   47.3620    0.5900    0.0000 C   0  0
   46.6480    0.1780    0.0000 C   0  0
   46.6480   -0.6470    0.0000 C   0  0
   45.9330   -1.0600    0.0000 C   0  0
   45.2190   -0.6470    0.0000 C   0  0
   44.5040   -1.0600    0.0000 C   0  0
   43.7900   -0.6470    0.0000 C   0  0
   43.0760   -1.0600    0.0000 C   0  0
   42.3610   -0.6470    0.0000 C   0  0
   41.6470   -1.0600    0.0000 C   0  0
   40.9320   -0.6470    0.0000 C   0  0
   40.2180   -1.0600    0.0000 C   0  0
   39.5030   -0.6470    0.0000 C   0  0
   38.7890   -1.0600    0.0000 C   0  0
   38.0740   -0.6470    0.0000 C   0  0
   37.3600   -1.0600    0.0000 C   0  0
   37.3600   -1.8850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:2(13Z,16Z))

> <Source_Id>
HMDB08942

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15615

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.8310   -2.1570    0.0000 C   0  0
   34.8310   -1.3320    0.0000 C   0  0  1  0  0  0
   34.1160   -0.9200    0.0000 C   0  0
   34.1160   -2.5700    0.0000 O   0  0
   33.4020   -1.3320    0.0000 O   0  0
   35.5450   -0.9200    0.0000 O   0  0
   34.1160   -3.3950    0.0000 P   0  0
   34.9410   -3.3950    0.0000 O   0  0
   33.2910   -3.3950    0.0000 O   0  0
   34.1160   -4.2200    0.0000 O   0  0
   33.4020   -4.6320    0.0000 C   0  0
   33.4020   -5.4570    0.0000 C   0  0
   32.6870   -5.8700    0.0000 N   0  0
   21.9700   -1.3320    0.0000 C   0  0
   22.6850   -0.9200    0.0000 C   0  0
   23.3990   -1.3320    0.0000 C   0  0
   24.1140   -0.9200    0.0000 C   0  0
   24.8280   -1.3320    0.0000 C   0  0
   25.5430   -0.9200    0.0000 C   0  0
   26.2570   -1.3320    0.0000 C   0  0
   26.9720   -0.9200    0.0000 C   0  0
   27.6860   -1.3320    0.0000 C   0  0
   28.4010   -0.9200    0.0000 C   0  0
   29.1150   -1.3320    0.0000 C   0  0
   29.8300   -0.9200    0.0000 C   0  0
   30.5440   -1.3320    0.0000 C   0  0
   31.2580   -0.9200    0.0000 C   0  0
   31.9730   -1.3320    0.0000 C   0  0
   32.6870   -0.9200    0.0000 C   0  0
   32.6870   -0.0950    0.0000 O   0  0
   40.5470    0.3180    0.0000 C   0  0
   39.8320   -0.0950    0.0000 C   0  0
   39.1180    0.3180    0.0000 C   0  0
   39.1180    1.1430    0.0000 C   0  0
   38.4030    1.5550    0.0000 C   0  0
   38.4030    2.3800    0.0000 C   0  0
   39.1180    2.7930    0.0000 C   0  0
   39.8320    2.3800    0.0000 C   0  0
   40.5470    2.7930    0.0000 C   0  0
   41.2610    2.3800    0.0000 C   0  0
   41.2610    1.5550    0.0000 C   0  0
   41.9760    1.1430    0.0000 C   0  0
   41.9760    0.3180    0.0000 C   0  0
   41.2610   -0.0950    0.0000 C   0  0
   41.2610   -0.9200    0.0000 C   0  0
   40.5470   -1.3320    0.0000 C   0  0
   39.8320   -0.9200    0.0000 C   0  0
   39.1180   -1.3320    0.0000 C   0  0
   38.4030   -0.9200    0.0000 C   0  0
   37.6890   -1.3320    0.0000 C   0  0
   36.9740   -0.9200    0.0000 C   0  0
   36.2600   -1.3320    0.0000 C   0  0
   36.2600   -2.1570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:4(7Z,10Z,13Z,16Z))
LMGP02010116

> <Source_Id>
HMDB08943
LMGP02010116

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15616

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.1290   -3.9190    0.0000 C   0  0
   16.3940   -3.5450    0.0000 C   0  0  1  0  0  0
   15.7020   -3.9940    0.0000 C   0  0
   17.8210   -3.4700    0.0000 O   0  0
   14.9670   -3.6200    0.0000 O   0  0
   16.3500   -2.7210    0.0000 O   0  0
   18.5560   -3.8440    0.0000 P   0  0
   18.9300   -3.1090    0.0000 O   0  0
   18.1810   -4.5790    0.0000 O   0  0
   19.2910   -4.2190    0.0000 O   0  0
   19.9830   -3.7690    0.0000 C   0  0
   20.7180   -4.1440    0.0000 C   0  0
   21.4100   -3.6940    0.0000 N   0  0
    3.5510   -4.2190    0.0000 C   0  0
    4.2860   -4.5930    0.0000 C   0  0
    4.9780   -4.1440    0.0000 C   0  0
    5.7130   -4.5180    0.0000 C   0  0
    6.4050   -4.0690    0.0000 C   0  0
    7.1400   -4.4440    0.0000 C   0  0
    7.8320   -3.9940    0.0000 C   0  0
    8.5670   -4.3690    0.0000 C   0  0
    9.2590   -3.9190    0.0000 C   0  0
    9.9940   -4.2940    0.0000 C   0  0
   10.6860   -3.8440    0.0000 C   0  0
   11.4210   -4.2190    0.0000 C   0  0
   12.1130   -3.7690    0.0000 C   0  0
   12.8480   -4.1440    0.0000 C   0  0
   13.5400   -3.6940    0.0000 C   0  0
   14.2750   -4.0690    0.0000 C   0  0
   14.3180   -4.8930    0.0000 O   0  0
   10.2530    4.3940    0.0000 C   0  0
   10.2970    3.5700    0.0000 C   0  0
   11.0320    3.1960    0.0000 C   0  0
   11.0750    2.3720    0.0000 C   0  0
   11.8100    1.9980    0.0000 C   0  0
   11.8530    1.1740    0.0000 C   0  0
   11.1610    0.7240    0.0000 C   0  0
   10.4260    1.0990    0.0000 C   0  0
    9.7340    0.6500    0.0000 C   0  0
    9.7780   -0.1740    0.0000 C   0  0
   10.5130   -0.5490    0.0000 C   0  0
   10.5560   -1.3730    0.0000 C   0  0
   11.2910   -1.7470    0.0000 C   0  0
   11.9830   -1.2980    0.0000 C   0  0
   11.9400   -0.4740    0.0000 C   0  0
   12.6320   -0.0240    0.0000 C   0  0
   13.3670   -0.3990    0.0000 C   0  0
   14.0590    0.0500    0.0000 C   0  0
   14.7940   -0.3240    0.0000 C   0  0
   14.8370   -1.1480    0.0000 C   0  0
   15.5720   -1.5220    0.0000 C   0  0
   15.6150   -2.3460    0.0000 C   0  0
   14.9240   -2.7960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08944

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15617

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.7390   -2.2180    0.0000 C   0  0
   34.7390   -1.3930    0.0000 C   0  0  1  0  0  0
   34.0250   -0.9800    0.0000 C   0  0
   34.0250   -2.6300    0.0000 O   0  0
   33.3100   -1.3930    0.0000 O   0  0
   35.4540   -0.9800    0.0000 O   0  0
   34.0250   -3.4550    0.0000 P   0  0
   34.8500   -3.4550    0.0000 O   0  0
   33.2000   -3.4550    0.0000 O   0  0
   34.0250   -4.2800    0.0000 O   0  0
   33.3100   -4.6930    0.0000 C   0  0
   33.3100   -5.5180    0.0000 C   0  0
   32.5960   -5.9300    0.0000 N   0  0
   21.8790   -1.3930    0.0000 C   0  0
   22.5930   -0.9800    0.0000 C   0  0
   23.3080   -1.3930    0.0000 C   0  0
   24.0220   -0.9800    0.0000 C   0  0
   24.7370   -1.3930    0.0000 C   0  0
   25.4510   -0.9800    0.0000 C   0  0
   26.1660   -1.3930    0.0000 C   0  0
   26.8800   -0.9800    0.0000 C   0  0
   27.5940   -1.3930    0.0000 C   0  0
   28.3090   -0.9800    0.0000 C   0  0
   29.0230   -1.3930    0.0000 C   0  0
   29.7380   -0.9800    0.0000 C   0  0
   30.4520   -1.3930    0.0000 C   0  0
   31.1670   -0.9800    0.0000 C   0  0
   31.8810   -1.3930    0.0000 C   0  0
   32.5960   -0.9800    0.0000 C   0  0
   32.5960   -0.1550    0.0000 O   0  0
   39.0260    0.2570    0.0000 C   0  0
   38.3120   -0.1550    0.0000 C   0  0
   37.5970    0.2570    0.0000 C   0  0
   37.5970    1.0820    0.0000 C   0  0
   38.3120    1.4950    0.0000 C   0  0
   38.3120    2.3200    0.0000 C   0  0
   39.0260    2.7320    0.0000 C   0  0
   39.7400    2.3200    0.0000 C   0  0
   40.4550    2.7320    0.0000 C   0  0
   41.1690    2.3200    0.0000 C   0  0
   41.1690    1.4950    0.0000 C   0  0
   41.8840    1.0820    0.0000 C   0  0
   41.8840    0.2570    0.0000 C   0  0
   41.1690   -0.1550    0.0000 C   0  0
   41.1690   -0.9800    0.0000 C   0  0
   40.4550   -1.3930    0.0000 C   0  0
   39.7400   -0.9800    0.0000 C   0  0
   39.0260   -1.3930    0.0000 C   0  0
   38.3120   -0.9800    0.0000 C   0  0
   37.5970   -1.3930    0.0000 C   0  0
   36.8830   -0.9800    0.0000 C   0  0
   36.1680   -1.3930    0.0000 C   0  0
   36.1680   -2.2180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08945

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15618

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.0370   -3.8590    0.0000 C   0  0
   16.3020   -3.4840    0.0000 C   0  0  1  0  0  0
   15.6100   -3.9340    0.0000 C   0  0
   17.7290   -3.4090    0.0000 O   0  0
   14.8750   -3.5590    0.0000 O   0  0
   16.2590   -2.6600    0.0000 O   0  0
   18.4640   -3.7840    0.0000 P   0  0
   18.8390   -3.0490    0.0000 O   0  0
   18.0900   -4.5190    0.0000 O   0  0
   19.1990   -4.1580    0.0000 O   0  0
   19.8910   -3.7090    0.0000 C   0  0
   20.6260   -4.0830    0.0000 C   0  0
   21.3180   -3.6340    0.0000 N   0  0
    3.4590   -4.1580    0.0000 C   0  0
    4.1940   -4.5330    0.0000 C   0  0
    4.8860   -4.0830    0.0000 C   0  0
    5.6210   -4.4580    0.0000 C   0  0
    6.3130   -4.0080    0.0000 C   0  0
    7.0480   -4.3830    0.0000 C   0  0
    7.7400   -3.9340    0.0000 C   0  0
    8.4750   -4.3080    0.0000 C   0  0
    9.1670   -3.8590    0.0000 C   0  0
    9.9020   -4.2330    0.0000 C   0  0
   10.5940   -3.7840    0.0000 C   0  0
   11.3290   -4.1580    0.0000 C   0  0
   12.0210   -3.7090    0.0000 C   0  0
   12.7560   -4.0830    0.0000 C   0  0
   13.4480   -3.6340    0.0000 C   0  0
   14.1830   -4.0080    0.0000 C   0  0
   14.2260   -4.8320    0.0000 O   0  0
   11.5890    4.5300    0.0000 C   0  0
   11.6320    3.7060    0.0000 C   0  0
   12.3670    3.3320    0.0000 C   0  0
   12.4100    2.5080    0.0000 C   0  0
   11.7180    2.0580    0.0000 C   0  0
   11.7620    1.2340    0.0000 C   0  0
   11.0700    0.7850    0.0000 C   0  0
   10.3350    1.1600    0.0000 C   0  0
    9.6430    0.7100    0.0000 C   0  0
    9.6860   -0.1140    0.0000 C   0  0
   10.4210   -0.4880    0.0000 C   0  0
   10.4640   -1.3120    0.0000 C   0  0
   11.2000   -1.6870    0.0000 C   0  0
   11.8910   -1.2370    0.0000 C   0  0
   11.8480   -0.4130    0.0000 C   0  0
   12.5400    0.0360    0.0000 C   0  0
   13.2750   -0.3380    0.0000 C   0  0
   13.9670    0.1110    0.0000 C   0  0
   14.7020   -0.2640    0.0000 C   0  0
   14.7450   -1.0870    0.0000 C   0  0
   15.4800   -1.4620    0.0000 C   0  0
   15.5240   -2.2860    0.0000 C   0  0
   14.8320   -2.7350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP02010095

> <Source_Id>
HMDB08946
LMGP02010095

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15619

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.3920  -12.5090    0.0000 C   0  0
   35.3920  -13.3340    0.0000 C   0  0  1  0  0  0
   34.6780  -13.7470    0.0000 C   0  0
   36.1070  -12.0970    0.0000 O   0  0
   33.9640  -13.3340    0.0000 O   0  0
   36.1070  -13.7470    0.0000 O   0  0
   36.1070  -11.2720    0.0000 P   0  0
   35.2820  -11.2720    0.0000 O   0  0
   36.9320  -11.2720    0.0000 O   0  0
   36.1070  -10.4470    0.0000 O   0  0
   36.8210  -10.0340    0.0000 C   0  0
   36.8210   -9.2090    0.0000 C   0  0
   37.5360   -8.7970    0.0000 N   0  0
   22.5320  -13.3340    0.0000 C   0  0
   23.2460  -13.7470    0.0000 C   0  0
   23.9610  -13.3340    0.0000 C   0  0
   24.6750  -13.7470    0.0000 C   0  0
   25.3900  -13.3340    0.0000 C   0  0
   26.1040  -13.7470    0.0000 C   0  0
   26.8190  -13.3340    0.0000 C   0  0
   27.5330  -13.7470    0.0000 C   0  0
   28.2480  -13.3340    0.0000 C   0  0
   28.9620  -13.7470    0.0000 C   0  0
   29.6770  -13.3340    0.0000 C   0  0
   30.3910  -13.7470    0.0000 C   0  0
   31.1060  -13.3340    0.0000 C   0  0
   31.8200  -13.7470    0.0000 C   0  0
   32.5350  -13.3340    0.0000 C   0  0
   33.2490  -13.7470    0.0000 C   0  0
   33.2490  -14.5720    0.0000 O   0  0
   53.2540  -13.7470    0.0000 C   0  0
   52.5400  -13.3340    0.0000 C   0  0
   51.8250  -13.7470    0.0000 C   0  0
   51.1110  -13.3340    0.0000 C   0  0
   50.3960  -13.7470    0.0000 C   0  0
   49.6820  -13.3340    0.0000 C   0  0
   48.9670  -13.7470    0.0000 C   0  0
   48.2530  -13.3340    0.0000 C   0  0
   47.5380  -13.7470    0.0000 C   0  0
   46.8240  -13.3340    0.0000 C   0  0
   46.1100  -13.7470    0.0000 C   0  0
   45.3950  -13.3340    0.0000 C   0  0
   44.6810  -13.7470    0.0000 C   0  0
   43.9660  -13.3340    0.0000 C   0  0
   43.2520  -13.7470    0.0000 C   0  0
   42.5370  -13.3340    0.0000 C   0  0
   41.8230  -13.7470    0.0000 C   0  0
   41.1080  -13.3340    0.0000 C   0  0
   40.3940  -13.7470    0.0000 C   0  0
   39.6790  -13.3340    0.0000 C   0  0
   38.9650  -13.7470    0.0000 C   0  0
   38.2500  -13.3340    0.0000 C   0  0
   37.5360  -13.7470    0.0000 C   0  0
   36.8210  -13.3340    0.0000 C   0  0
   36.8210  -12.5090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(16:0/24:0)

> <Source_Id>
HMDB08947

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15620

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.8710   -1.5400    0.0000 C   0  0
   35.8710   -0.7150    0.0000 C   0  0  1  0  0  0
   35.1570   -0.3020    0.0000 C   0  0
   35.1570   -1.9520    0.0000 O   0  0
   34.4420   -0.7150    0.0000 O   0  0
   36.5860   -0.3020    0.0000 O   0  0
   35.1570   -2.7770    0.0000 P   0  0
   35.9820   -2.7770    0.0000 O   0  0
   34.3320   -2.7770    0.0000 O   0  0
   35.1570   -3.6020    0.0000 O   0  0
   34.4420   -4.0150    0.0000 C   0  0
   34.4420   -4.8400    0.0000 C   0  0
   33.7280   -5.2520    0.0000 N   0  0
   23.0110   -0.7150    0.0000 C   0  0
   23.7250   -0.3020    0.0000 C   0  0
   24.4400   -0.7150    0.0000 C   0  0
   25.1540   -0.3020    0.0000 C   0  0
   25.8690   -0.7150    0.0000 C   0  0
   26.5830   -0.3020    0.0000 C   0  0
   27.2980   -0.7150    0.0000 C   0  0
   28.0120   -0.3020    0.0000 C   0  0
   28.7260   -0.7150    0.0000 C   0  0
   29.4410   -0.3020    0.0000 C   0  0
   30.1550   -0.7150    0.0000 C   0  0
   30.8700   -0.3020    0.0000 C   0  0
   31.5840   -0.7150    0.0000 C   0  0
   32.2990   -0.3020    0.0000 C   0  0
   33.0130   -0.7150    0.0000 C   0  0
   33.7280   -0.3020    0.0000 C   0  0
   33.7280    0.5230    0.0000 O   0  0
   45.1590    4.6480    0.0000 C   0  0
   45.8740    4.2350    0.0000 C   0  0
   45.8740    3.4100    0.0000 C   0  0
   46.5880    2.9980    0.0000 C   0  0
   46.5880    2.1730    0.0000 C   0  0
   47.3030    1.7600    0.0000 C   0  0
   47.3030    0.9350    0.0000 C   0  0
   48.0170    0.5230    0.0000 C   0  0
   48.0170   -0.3020    0.0000 C   0  0
   47.3030   -0.7150    0.0000 C   0  0
   46.5880   -0.3020    0.0000 C   0  0
   45.8740   -0.7150    0.0000 C   0  0
   45.1590   -0.3020    0.0000 C   0  0
   44.4450   -0.7150    0.0000 C   0  0
   43.7300   -0.3020    0.0000 C   0  0
   43.0160   -0.7150    0.0000 C   0  0
   42.3010   -0.3020    0.0000 C   0  0
   41.5870   -0.7150    0.0000 C   0  0
   40.8720   -0.3020    0.0000 C   0  0
   40.1580   -0.7150    0.0000 C   0  0
   39.4440   -0.3020    0.0000 C   0  0
   38.7290   -0.7150    0.0000 C   0  0
   38.0150   -0.3020    0.0000 C   0  0
   37.3000   -0.7150    0.0000 C   0  0
   37.3000   -1.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(16:0/24:1(15Z))

> <Source_Id>
HMDB08948

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15621

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.2520   -1.5800    0.0000 C   0  0
   15.5160   -1.2060    0.0000 C   0  0  1  0  0  0
   14.8250   -1.6550    0.0000 C   0  0
   16.9430   -1.1310    0.0000 O   0  0
   14.0890   -1.2810    0.0000 O   0  0
   15.4730   -0.3820    0.0000 O   0  0
   17.6780   -1.5050    0.0000 P   0  0
   18.0530   -0.7700    0.0000 O   0  0
   17.3040   -2.2400    0.0000 O   0  0
   18.4140   -1.8800    0.0000 O   0  0
   19.1060   -1.4300    0.0000 C   0  0
   19.8410   -1.8050    0.0000 C   0  0
   20.5320   -1.3560    0.0000 N   0  0
    2.6740   -1.8800    0.0000 C   0  0
    3.4090   -2.2540    0.0000 C   0  0
    4.1010   -1.8050    0.0000 C   0  0
    4.8360   -2.1790    0.0000 C   0  0
    5.5280   -1.7300    0.0000 C   0  0
    6.2630   -2.1040    0.0000 C   0  0
    6.9550   -1.6550    0.0000 C   0  0
    7.6900   -2.0300    0.0000 C   0  0
    8.3820   -1.5800    0.0000 C   0  0
    9.1170   -1.9550    0.0000 C   0  0
    9.8080   -1.5050    0.0000 C   0  0
   10.5440   -1.8800    0.0000 C   0  0
   11.2360   -1.4300    0.0000 C   0  0
   11.9710   -1.8050    0.0000 C   0  0
   12.6620   -1.3560    0.0000 C   0  0
   13.3980   -1.7300    0.0000 C   0  0
   13.4410   -2.5540    0.0000 O   0  0
   14.7380   -0.0070    0.0000 C   0  0
   14.6950    0.8160    0.0000 C   0  0
   15.3870    1.2660    0.0000 C   0  0
   16.1220    0.8910    0.0000 C   0  0
   16.8140    1.3410    0.0000 C   0  0
   17.5490    0.9660    0.0000 C   0  0
   18.2410    1.4160    0.0000 C   0  0
   18.9760    1.0410    0.0000 C   0  0
   19.6680    1.4910    0.0000 C   0  0
   20.4030    1.1160    0.0000 C   0  0
   21.0950    1.5660    0.0000 C   0  0
   21.8300    1.1910    0.0000 C   0  0
   22.5220    1.6400    0.0000 C   0  0
   23.2570    1.2660    0.0000 C   0  0
   23.9490    1.7150    0.0000 C   0  0
   24.6840    1.3410    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(16:0/dm16:0)

> <Source_Id>
HMDB08949

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
15622

> <Molecular_Formula>
C37H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.520291

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.4680   -1.4450    0.0000 C   0  0
   14.7330   -1.0700    0.0000 C   0  0  1  0  0  0
   14.0410   -1.5200    0.0000 C   0  0
   16.1600   -0.9950    0.0000 O   0  0
   13.3060   -1.1450    0.0000 O   0  0
   14.6900   -0.2460    0.0000 O   0  0
   16.8950   -1.3700    0.0000 P   0  0
   17.2700   -0.6350    0.0000 O   0  0
   16.5210   -2.1050    0.0000 O   0  0
   17.6300   -1.7440    0.0000 O   0  0
   18.3220   -1.2950    0.0000 C   0  0
   19.0570   -1.6690    0.0000 C   0  0
   19.7490   -1.2200    0.0000 N   0  0
    1.8900   -1.7440    0.0000 C   0  0
    2.6260   -2.1190    0.0000 C   0  0
    3.3170   -1.6690    0.0000 C   0  0
    4.0520   -2.0440    0.0000 C   0  0
    4.7440   -1.5940    0.0000 C   0  0
    5.4800   -1.9690    0.0000 C   0  0
    6.1710   -1.5200    0.0000 C   0  0
    6.9060   -1.8940    0.0000 C   0  0
    7.5980   -1.4450    0.0000 C   0  0
    8.3330   -1.8190    0.0000 C   0  0
    9.0250   -1.3700    0.0000 C   0  0
    9.7600   -1.7440    0.0000 C   0  0
   10.4520   -1.2950    0.0000 C   0  0
   11.1870   -1.6690    0.0000 C   0  0
   11.8790   -1.2200    0.0000 C   0  0
   12.6140   -1.5940    0.0000 C   0  0
   12.6580   -2.4180    0.0000 O   0  0
   13.9550    0.1280    0.0000 C   0  0
   13.9120    0.9520    0.0000 C   0  0
   14.6040    1.4010    0.0000 C   0  0
   15.3390    1.0270    0.0000 C   0  0
   16.0300    1.4760    0.0000 C   0  0
   16.7660    1.1020    0.0000 C   0  0
   17.4570    1.5510    0.0000 C   0  0
   18.1920    1.1770    0.0000 C   0  0
   18.8840    1.6260    0.0000 C   0  0
   19.6200    1.2520    0.0000 C   0  0
   20.3110    1.7010    0.0000 C   0  0
   21.0460    1.3260    0.0000 C   0  0
   21.7380    1.7760    0.0000 C   0  0
   22.4740    1.4010    0.0000 C   0  0
   23.1650    1.8510    0.0000 C   0  0
   23.9000    1.4760    0.0000 C   0  0
   24.5920    1.9260    0.0000 C   0  0
   25.3270    1.5510    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(16:0/dm18:0)

> <Source_Id>
HMDB08950

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15623

> <Molecular_Formula>
C39H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.551591

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   15.9990   -2.7920    0.0000 C   0  0
   15.2640   -2.4180    0.0000 C   0  0  1  0  0  0
   14.5720   -2.8670    0.0000 C   0  0
   16.6900   -2.3430    0.0000 O   0  0
   13.8370   -2.4930    0.0000 O   0  0
   15.2200   -1.5940    0.0000 O   0  0
   17.4260   -2.7180    0.0000 P   0  0
   17.8000   -1.9820    0.0000 O   0  0
   17.0510   -3.4530    0.0000 O   0  0
   18.1610   -3.0920    0.0000 O   0  0
   18.8530   -2.6430    0.0000 C   0  0
   19.5880   -3.0170    0.0000 C   0  0
   20.2800   -2.5680    0.0000 N   0  0
    2.4210   -3.0920    0.0000 C   0  0
    3.1560   -3.4660    0.0000 C   0  0
    3.8480   -3.0170    0.0000 C   0  0
    4.5830   -3.3920    0.0000 C   0  0
    5.2750   -2.9420    0.0000 C   0  0
    6.0100   -3.3170    0.0000 C   0  0
    6.7020   -2.8670    0.0000 C   0  0
    7.4370   -3.2420    0.0000 C   0  0
    8.1290   -2.7920    0.0000 C   0  0
    8.8640   -3.1670    0.0000 C   0  0
    9.5560   -2.7180    0.0000 C   0  0
   10.2910   -3.0920    0.0000 C   0  0
   10.9830   -2.6430    0.0000 C   0  0
   11.7180   -3.0170    0.0000 C   0  0
   12.4100   -2.5680    0.0000 C   0  0
   13.1450   -2.9420    0.0000 C   0  0
   13.1880   -3.7660    0.0000 O   0  0
   14.4850   -1.2200    0.0000 C   0  0
   14.4420   -0.3960    0.0000 C   0  0
   15.1340    0.0540    0.0000 C   0  0
   15.0910    0.8780    0.0000 C   0  0
   15.7820    1.3270    0.0000 C   0  0
   15.7390    2.1510    0.0000 C   0  0
   16.4310    2.6000    0.0000 C   0  0
   16.3880    3.4240    0.0000 C   0  0
   17.0800    3.8730    0.0000 C   0  0
   17.0360    4.6970    0.0000 C   0  0
   17.7280    5.1470    0.0000 C   0  0
   18.4630    4.7720    0.0000 C   0  0
   18.5070    3.9480    0.0000 C   0  0
   17.8150    3.4990    0.0000 C   0  0
   17.8580    2.6750    0.0000 C   0  0
   17.1660    2.2260    0.0000 C   0  0
   17.2090    1.4020    0.0000 C   0  0
   16.5180    0.9520    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(16:0/dm18:1(11Z))

> <Source_Id>
HMDB08951

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15624

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.3520   -2.5010    0.0000 C   0  0
   15.6170   -2.1260    0.0000 C   0  0  1  0  0  0
   14.9250   -2.5760    0.0000 C   0  0
   17.0440   -2.0520    0.0000 O   0  0
   14.1900   -2.2010    0.0000 O   0  0
   15.5740   -1.3020    0.0000 O   0  0
   17.7790   -2.4260    0.0000 P   0  0
   18.1540   -1.6910    0.0000 O   0  0
   17.4050   -3.1610    0.0000 O   0  0
   18.5140   -2.8000    0.0000 O   0  0
   19.2060   -2.3510    0.0000 C   0  0
   19.9410   -2.7260    0.0000 C   0  0
   20.6330   -2.2760    0.0000 N   0  0
    2.7740   -2.8000    0.0000 C   0  0
    3.5090   -3.1750    0.0000 C   0  0
    4.2010   -2.7260    0.0000 C   0  0
    4.9360   -3.1000    0.0000 C   0  0
    5.6280   -2.6510    0.0000 C   0  0
    6.3630   -3.0250    0.0000 C   0  0
    7.0550   -2.5760    0.0000 C   0  0
    7.7900   -2.9500    0.0000 C   0  0
    8.4820   -2.5010    0.0000 C   0  0
    9.2170   -2.8750    0.0000 C   0  0
    9.9090   -2.4260    0.0000 C   0  0
   10.6440   -2.8000    0.0000 C   0  0
   11.3360   -2.3510    0.0000 C   0  0
   12.0710   -2.7260    0.0000 C   0  0
   12.7630   -2.2760    0.0000 C   0  0
   13.4980   -2.6510    0.0000 C   0  0
   13.5420   -3.4740    0.0000 O   0  0
   14.8390   -0.9280    0.0000 C   0  0
   14.7960   -0.1040    0.0000 C   0  0
   15.4870    0.3450    0.0000 C   0  0
   15.4440    1.1690    0.0000 C   0  0
   16.1360    1.6180    0.0000 C   0  0
   16.0930    2.4420    0.0000 C   0  0
   16.7850    2.8920    0.0000 C   0  0
   16.7410    3.7160    0.0000 C   0  0
   17.4330    4.1650    0.0000 C   0  0
   18.1680    3.7900    0.0000 C   0  0
   18.2120    2.9670    0.0000 C   0  0
   17.5200    2.5170    0.0000 C   0  0
   17.5630    1.6930    0.0000 C   0  0
   16.8710    1.2440    0.0000 C   0  0
   16.9140    0.4200    0.0000 C   0  0
   16.2220   -0.0290    0.0000 C   0  0
   16.2660   -0.8530    0.0000 C   0  0
   17.0010   -1.2280    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(16:0/dm18:1(9Z))

> <Source_Id>
HMDB08952

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15625

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   33.8190   -8.8220    0.0000 C   0  0
   33.8190   -9.6460    0.0000 C   0  0  1  0  0  0
   33.1050  -10.0590    0.0000 C   0  0
   34.5340   -8.4090    0.0000 O   0  0
   32.3900   -9.6460    0.0000 O   0  0
   34.5340  -10.0590    0.0000 O   0  0
   34.5340   -7.5840    0.0000 P   0  0
   33.7090   -7.5840    0.0000 O   0  0
   35.3590   -7.5840    0.0000 O   0  0
   34.5340   -6.7590    0.0000 O   0  0
   35.2480   -6.3460    0.0000 C   0  0
   35.2480   -5.5220    0.0000 C   0  0
   35.9630   -5.1090    0.0000 N   0  0
   30.2470  -10.8840    0.0000 C   0  0
   29.5320  -11.2960    0.0000 C   0  0
   28.8180  -10.8840    0.0000 C   0  0
   28.1040  -11.2960    0.0000 C   0  0
   27.3890  -10.8840    0.0000 C   0  0
   26.6740  -11.2960    0.0000 C   0  0
   25.9600  -10.8840    0.0000 C   0  0
   25.9600  -10.0590    0.0000 C   0  0
   26.6740   -9.6460    0.0000 C   0  0
   27.3890  -10.0590    0.0000 C   0  0
   28.1040   -9.6460    0.0000 C   0  0
   28.8180  -10.0590    0.0000 C   0  0
   29.5320   -9.6460    0.0000 C   0  0
   30.2470  -10.0590    0.0000 C   0  0
   30.9610   -9.6460    0.0000 C   0  0
   31.6760  -10.0590    0.0000 C   0  0
   31.6760  -10.8840    0.0000 O   0  0
   44.5360  -10.0590    0.0000 C   0  0
   43.8220   -9.6460    0.0000 C   0  0
   43.1070  -10.0590    0.0000 C   0  0
   42.3930   -9.6460    0.0000 C   0  0
   41.6780  -10.0590    0.0000 C   0  0
   40.9640   -9.6460    0.0000 C   0  0
   40.2500  -10.0590    0.0000 C   0  0
   39.5350   -9.6460    0.0000 C   0  0
   38.8210  -10.0590    0.0000 C   0  0
   38.1060   -9.6460    0.0000 C   0  0
   37.3920  -10.0590    0.0000 C   0  0
   36.6770   -9.6460    0.0000 C   0  0
   35.9630  -10.0590    0.0000 C   0  0
   35.2480   -9.6460    0.0000 C   0  0
   35.2480   -8.8220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/14:0)

> <Source_Id>
HMDB08953

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15626

> <Molecular_Formula>
C35H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   32.1000   -5.3010    0.0000 C   0  0
   32.1000   -4.4760    0.0000 C   0  0  1  0  0  0
   31.3860   -4.0640    0.0000 C   0  0
   31.3860   -5.7140    0.0000 O   0  0
   30.6720   -4.4760    0.0000 O   0  0
   32.8150   -4.0640    0.0000 O   0  0
   31.3860   -6.5390    0.0000 P   0  0
   32.2110   -6.5390    0.0000 O   0  0
   30.5610   -6.5390    0.0000 O   0  0
   31.3860   -7.3640    0.0000 O   0  0
   30.6720   -7.7760    0.0000 C   0  0
   30.6720   -8.6010    0.0000 C   0  0
   29.9570   -9.0140    0.0000 N   0  0
   25.6700   -8.1890    0.0000 C   0  0
   24.9560   -7.7760    0.0000 C   0  0
   24.9560   -6.9510    0.0000 C   0  0
   24.2410   -6.5390    0.0000 C   0  0
   24.2410   -5.7140    0.0000 C   0  0
   23.5270   -5.3010    0.0000 C   0  0
   23.5270   -4.4760    0.0000 C   0  0
   24.2410   -4.0640    0.0000 C   0  0
   24.9560   -4.4760    0.0000 C   0  0
   25.6700   -4.0640    0.0000 C   0  0
   26.3850   -4.4760    0.0000 C   0  0
   27.0990   -4.0640    0.0000 C   0  0
   27.8140   -4.4760    0.0000 C   0  0
   28.5280   -4.0640    0.0000 C   0  0
   29.2430   -4.4760    0.0000 C   0  0
   29.9570   -4.0640    0.0000 C   0  0
   29.9570   -3.2390    0.0000 O   0  0
   38.5310   -1.5890    0.0000 C   0  0
   39.2450   -2.0010    0.0000 C   0  0
   39.2450   -2.8260    0.0000 C   0  0
   39.9600   -3.2390    0.0000 C   0  0
   39.9600   -4.0640    0.0000 C   0  0
   39.2450   -4.4760    0.0000 C   0  0
   38.5310   -4.0640    0.0000 C   0  0
   37.8160   -4.4760    0.0000 C   0  0
   37.1020   -4.0640    0.0000 C   0  0
   36.3870   -4.4760    0.0000 C   0  0
   35.6730   -4.0640    0.0000 C   0  0
   34.9580   -4.4760    0.0000 C   0  0
   34.2440   -4.0640    0.0000 C   0  0
   33.5290   -4.4760    0.0000 C   0  0
   33.5290   -5.3010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 44  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/14:1(9Z))

> <Source_Id>
HMDB08954

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15627

> <Molecular_Formula>
C35H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.452606

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   32.4300   -5.2060    0.0000 C   0  0
   32.4300   -4.3810    0.0000 C   0  0  1  0  0  0
   31.7160   -3.9680    0.0000 C   0  0
   31.7160   -5.6180    0.0000 O   0  0
   31.0020   -4.3810    0.0000 O   0  0
   33.1450   -3.9680    0.0000 O   0  0
   31.7160   -6.4430    0.0000 P   0  0
   32.5410   -6.4430    0.0000 O   0  0
   30.8910   -6.4430    0.0000 O   0  0
   31.7160   -7.2680    0.0000 O   0  0
   31.0020   -7.6810    0.0000 C   0  0
   31.0020   -8.5060    0.0000 C   0  0
   30.2870   -8.9180    0.0000 N   0  0
   26.0000   -8.0930    0.0000 C   0  0
   25.2860   -7.6810    0.0000 C   0  0
   25.2860   -6.8560    0.0000 C   0  0
   24.5710   -6.4430    0.0000 C   0  0
   24.5710   -5.6180    0.0000 C   0  0
   23.8570   -5.2060    0.0000 C   0  0
   23.8570   -4.3810    0.0000 C   0  0
   24.5710   -3.9680    0.0000 C   0  0
   25.2860   -4.3810    0.0000 C   0  0
   26.0000   -3.9680    0.0000 C   0  0
   26.7150   -4.3810    0.0000 C   0  0
   27.4290   -3.9680    0.0000 C   0  0
   28.1440   -4.3810    0.0000 C   0  0
   28.8580   -3.9680    0.0000 C   0  0
   29.5720   -4.3810    0.0000 C   0  0
   30.2870   -3.9680    0.0000 C   0  0
   30.2870   -3.1430    0.0000 O   0  0
   43.8620   -4.3810    0.0000 C   0  0
   43.1480   -3.9680    0.0000 C   0  0
   42.4330   -4.3810    0.0000 C   0  0
   41.7190   -3.9680    0.0000 C   0  0
   41.0040   -4.3810    0.0000 C   0  0
   40.2900   -3.9680    0.0000 C   0  0
   39.5750   -4.3810    0.0000 C   0  0
   38.8610   -3.9680    0.0000 C   0  0
   38.1460   -4.3810    0.0000 C   0  0
   37.4320   -3.9680    0.0000 C   0  0
   36.7170   -4.3810    0.0000 C   0  0
   36.0030   -3.9680    0.0000 C   0  0
   35.2880   -4.3810    0.0000 C   0  0
   34.5740   -3.9680    0.0000 C   0  0
   33.8590   -4.3810    0.0000 C   0  0
   33.8590   -5.2060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 45  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/15:0)

> <Source_Id>
HMDB08955

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15628

> <Molecular_Formula>
C36H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.9150   -9.1100    0.0000 C   0  0
   33.9150   -9.9350    0.0000 C   0  0  1  0  0  0
   33.2010  -10.3480    0.0000 C   0  0
   34.6300   -8.6980    0.0000 O   0  0
   32.4860   -9.9350    0.0000 O   0  0
   34.6300  -10.3480    0.0000 O   0  0
   34.6300   -7.8730    0.0000 P   0  0
   33.8050   -7.8730    0.0000 O   0  0
   35.4550   -7.8730    0.0000 O   0  0
   34.6300   -7.0480    0.0000 O   0  0
   35.3440   -6.6350    0.0000 C   0  0
   35.3440   -5.8100    0.0000 C   0  0
   36.0590   -5.3980    0.0000 N   0  0
   30.3430  -11.1730    0.0000 C   0  0
   29.6280  -11.5850    0.0000 C   0  0
   28.9140  -11.1730    0.0000 C   0  0
   28.2000  -11.5850    0.0000 C   0  0
   27.4850  -11.1730    0.0000 C   0  0
   26.7710  -11.5850    0.0000 C   0  0
   26.0560  -11.1730    0.0000 C   0  0
   26.0560  -10.3480    0.0000 C   0  0
   26.7710   -9.9350    0.0000 C   0  0
   27.4850  -10.3480    0.0000 C   0  0
   28.2000   -9.9350    0.0000 C   0  0
   28.9140  -10.3480    0.0000 C   0  0
   29.6280   -9.9350    0.0000 C   0  0
   30.3430  -10.3480    0.0000 C   0  0
   31.0580   -9.9350    0.0000 C   0  0
   31.7720  -10.3480    0.0000 C   0  0
   31.7720  -11.1730    0.0000 O   0  0
   46.0610  -10.3480    0.0000 C   0  0
   45.3470   -9.9350    0.0000 C   0  0
   44.6320  -10.3480    0.0000 C   0  0
   43.9180   -9.9350    0.0000 C   0  0
   43.2040  -10.3480    0.0000 C   0  0
   42.4890   -9.9350    0.0000 C   0  0
   41.7740  -10.3480    0.0000 C   0  0
   41.0600   -9.9350    0.0000 C   0  0
   40.3460  -10.3480    0.0000 C   0  0
   39.6310   -9.9350    0.0000 C   0  0
   38.9170  -10.3480    0.0000 C   0  0
   38.2020   -9.9350    0.0000 C   0  0
   37.4880  -10.3480    0.0000 C   0  0
   36.7730   -9.9350    0.0000 C   0  0
   36.0590  -10.3480    0.0000 C   0  0
   35.3440   -9.9350    0.0000 C   0  0
   35.3440   -9.1100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/16:0)

> <Source_Id>
HMDB08956

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15629

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   31.9380   -5.0340    0.0000 C   0  0
   31.9380   -4.2090    0.0000 C   0  0  1  0  0  0
   31.2230   -3.7960    0.0000 C   0  0
   31.2230   -5.4460    0.0000 O   0  0
   30.5090   -4.2090    0.0000 O   0  0
   32.6520   -3.7960    0.0000 O   0  0
   31.2230   -6.2710    0.0000 P   0  0
   32.0480   -6.2710    0.0000 O   0  0
   30.3980   -6.2710    0.0000 O   0  0
   31.2230   -7.0960    0.0000 O   0  0
   30.5090   -7.5090    0.0000 C   0  0
   30.5090   -8.3340    0.0000 C   0  0
   29.7940   -8.7460    0.0000 N   0  0
   25.5070   -7.9210    0.0000 C   0  0
   24.7930   -7.5090    0.0000 C   0  0
   24.7930   -6.6840    0.0000 C   0  0
   24.0780   -6.2710    0.0000 C   0  0
   24.0780   -5.4460    0.0000 C   0  0
   23.3640   -5.0340    0.0000 C   0  0
   23.3640   -4.2090    0.0000 C   0  0
   24.0780   -3.7960    0.0000 C   0  0
   24.7930   -4.2090    0.0000 C   0  0
   25.5070   -3.7960    0.0000 C   0  0
   26.2220   -4.2090    0.0000 C   0  0
   26.9360   -3.7960    0.0000 C   0  0
   27.6510   -4.2090    0.0000 C   0  0
   28.3650   -3.7960    0.0000 C   0  0
   29.0800   -4.2090    0.0000 C   0  0
   29.7940   -3.7960    0.0000 C   0  0
   29.7940   -2.9710    0.0000 O   0  0
   37.6530   -0.0840    0.0000 C   0  0
   38.3680   -0.4960    0.0000 C   0  0
   38.3680   -1.3210    0.0000 C   0  0
   39.0820   -1.7340    0.0000 C   0  0
   39.0820   -2.5590    0.0000 C   0  0
   39.7970   -2.9710    0.0000 C   0  0
   39.7970   -3.7960    0.0000 C   0  0
   39.0820   -4.2090    0.0000 C   0  0
   38.3680   -3.7960    0.0000 C   0  0
   37.6530   -4.2090    0.0000 C   0  0
   36.9390   -3.7960    0.0000 C   0  0
   36.2240   -4.2090    0.0000 C   0  0
   35.5100   -3.7960    0.0000 C   0  0
   34.7960   -4.2090    0.0000 C   0  0
   34.0810   -3.7960    0.0000 C   0  0
   33.3660   -4.2090    0.0000 C   0  0
   33.3660   -5.0340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/16:1(9Z))
LMGP02010108

> <Source_Id>
HMDB08957
LMGP02010108

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15630

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.9960   -9.4040    0.0000 C   0  0
   33.9960  -10.2290    0.0000 C   0  0  1  0  0  0
   33.2820  -10.6420    0.0000 C   0  0
   34.7100   -8.9920    0.0000 O   0  0
   32.5670  -10.2290    0.0000 O   0  0
   34.7100  -10.6420    0.0000 O   0  0
   34.7100   -8.1670    0.0000 P   0  0
   33.8860   -8.1670    0.0000 O   0  0
   35.5360   -8.1670    0.0000 O   0  0
   34.7100   -7.3420    0.0000 O   0  0
   35.4250   -6.9290    0.0000 C   0  0
   35.4250   -6.1040    0.0000 C   0  0
   36.1400   -5.6920    0.0000 N   0  0
   30.4240  -11.4670    0.0000 C   0  0
   29.7090  -11.8790    0.0000 C   0  0
   28.9950  -11.4670    0.0000 C   0  0
   28.2800  -11.8790    0.0000 C   0  0
   27.5660  -11.4670    0.0000 C   0  0
   26.8510  -11.8790    0.0000 C   0  0
   26.1370  -11.4670    0.0000 C   0  0
   26.1370  -10.6420    0.0000 C   0  0
   26.8510  -10.2290    0.0000 C   0  0
   27.5660  -10.6420    0.0000 C   0  0
   28.2800  -10.2290    0.0000 C   0  0
   28.9950  -10.6420    0.0000 C   0  0
   29.7090  -10.2290    0.0000 C   0  0
   30.4240  -10.6420    0.0000 C   0  0
   31.1380  -10.2290    0.0000 C   0  0
   31.8530  -10.6420    0.0000 C   0  0
   31.8530  -11.4670    0.0000 O   0  0
   47.5710  -10.6420    0.0000 C   0  0
   46.8560  -10.2290    0.0000 C   0  0
   46.1420  -10.6420    0.0000 C   0  0
   45.4280  -10.2290    0.0000 C   0  0
   44.7130  -10.6420    0.0000 C   0  0
   43.9990  -10.2290    0.0000 C   0  0
   43.2840  -10.6420    0.0000 C   0  0
   42.5700  -10.2290    0.0000 C   0  0
   41.8550  -10.6420    0.0000 C   0  0
   41.1410  -10.2290    0.0000 C   0  0
   40.4260  -10.6420    0.0000 C   0  0
   39.7120  -10.2290    0.0000 C   0  0
   38.9970  -10.6420    0.0000 C   0  0
   38.2830  -10.2290    0.0000 C   0  0
   37.5680  -10.6420    0.0000 C   0  0
   36.8540  -10.2290    0.0000 C   0  0
   36.1400  -10.6420    0.0000 C   0  0
   35.4250  -10.2290    0.0000 C   0  0
   35.4250   -9.4040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:0)

> <Source_Id>
HMDB08958

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15631

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   32.0520   -4.7730    0.0000 C   0  0
   32.0520   -3.9480    0.0000 C   0  0  1  0  0  0
   31.3380   -3.5360    0.0000 C   0  0
   31.3380   -5.1860    0.0000 O   0  0
   30.6230   -3.9480    0.0000 O   0  0
   32.7670   -3.5360    0.0000 O   0  0
   31.3380   -6.0110    0.0000 P   0  0
   32.1630   -6.0110    0.0000 O   0  0
   30.5130   -6.0110    0.0000 O   0  0
   31.3380   -6.8360    0.0000 O   0  0
   30.6230   -7.2480    0.0000 C   0  0
   30.6230   -8.0730    0.0000 C   0  0
   29.9090   -8.4860    0.0000 N   0  0
   25.6220   -7.6610    0.0000 C   0  0
   24.9080   -7.2480    0.0000 C   0  0
   24.9080   -6.4230    0.0000 C   0  0
   24.1930   -6.0110    0.0000 C   0  0
   24.1930   -5.1860    0.0000 C   0  0
   23.4790   -4.7730    0.0000 C   0  0
   23.4790   -3.9480    0.0000 C   0  0
   24.1930   -3.5360    0.0000 C   0  0
   24.9080   -3.9480    0.0000 C   0  0
   25.6220   -3.5360    0.0000 C   0  0
   26.3370   -3.9480    0.0000 C   0  0
   27.0510   -3.5360    0.0000 C   0  0
   27.7660   -3.9480    0.0000 C   0  0
   28.4800   -3.5360    0.0000 C   0  0
   29.1940   -3.9480    0.0000 C   0  0
   29.9090   -3.5360    0.0000 C   0  0
   29.9090   -2.7110    0.0000 O   0  0
   39.1970    0.1770    0.0000 C   0  0
   39.9120   -0.2360    0.0000 C   0  0
   39.9120   -1.0610    0.0000 C   0  0
   40.6260   -1.4730    0.0000 C   0  0
   40.6260   -2.2980    0.0000 C   0  0
   41.3400   -2.7110    0.0000 C   0  0
   41.3400   -3.5360    0.0000 C   0  0
   40.6260   -3.9480    0.0000 C   0  0
   39.9120   -3.5360    0.0000 C   0  0
   39.1970   -3.9480    0.0000 C   0  0
   38.4830   -3.5360    0.0000 C   0  0
   37.7680   -3.9480    0.0000 C   0  0
   37.0540   -3.5360    0.0000 C   0  0
   36.3390   -3.9480    0.0000 C   0  0
   35.6250   -3.5360    0.0000 C   0  0
   34.9100   -3.9480    0.0000 C   0  0
   34.1960   -3.5360    0.0000 C   0  0
   33.4810   -3.9480    0.0000 C   0  0
   33.4810   -4.7730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB08959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15632

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   31.6810   -4.7590    0.0000 C   0  0
   31.6810   -3.9340    0.0000 C   0  0  1  0  0  0
   30.9670   -3.5220    0.0000 C   0  0
   30.9670   -5.1720    0.0000 O   0  0
   30.2520   -3.9340    0.0000 O   0  0
   32.3960   -3.5220    0.0000 O   0  0
   30.9670   -5.9960    0.0000 P   0  0
   31.7920   -5.9960    0.0000 O   0  0
   30.1420   -5.9960    0.0000 O   0  0
   30.9670   -6.8220    0.0000 O   0  0
   30.2520   -7.2340    0.0000 C   0  0
   30.2520   -8.0590    0.0000 C   0  0
   29.5380   -8.4720    0.0000 N   0  0
   25.2510   -7.6460    0.0000 C   0  0
   24.5360   -7.2340    0.0000 C   0  0
   24.5360   -6.4090    0.0000 C   0  0
   23.8220   -5.9960    0.0000 C   0  0
   23.8220   -5.1720    0.0000 C   0  0
   23.1070   -4.7590    0.0000 C   0  0
   23.1070   -3.9340    0.0000 C   0  0
   23.8220   -3.5220    0.0000 C   0  0
   24.5360   -3.9340    0.0000 C   0  0
   25.2510   -3.5220    0.0000 C   0  0
   25.9650   -3.9340    0.0000 C   0  0
   26.6800   -3.5220    0.0000 C   0  0
   27.3940   -3.9340    0.0000 C   0  0
   28.1090   -3.5220    0.0000 C   0  0
   28.8230   -3.9340    0.0000 C   0  0
   29.5380   -3.5220    0.0000 C   0  0
   29.5380   -2.6960    0.0000 O   0  0
   36.6820    1.4280    0.0000 C   0  0
   37.3970    1.0160    0.0000 C   0  0
   37.3970    0.1910    0.0000 C   0  0
   38.1110   -0.2220    0.0000 C   0  0
   38.1110   -1.0460    0.0000 C   0  0
   38.8260   -1.4590    0.0000 C   0  0
   38.8260   -2.2840    0.0000 C   0  0
   39.5400   -2.6960    0.0000 C   0  0
   39.5400   -3.5220    0.0000 C   0  0
   38.8260   -3.9340    0.0000 C   0  0
   38.1110   -3.5220    0.0000 C   0  0
   37.3970   -3.9340    0.0000 C   0  0
   36.6820   -3.5220    0.0000 C   0  0
   35.9680   -3.9340    0.0000 C   0  0
   35.2530   -3.5220    0.0000 C   0  0
   34.5390   -3.9340    0.0000 C   0  0
   33.8240   -3.5220    0.0000 C   0  0
   33.1100   -3.9340    0.0000 C   0  0
   33.1100   -4.7590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB08960

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15633

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   31.8540   -4.8300    0.0000 C   0  0
   31.8540   -4.0050    0.0000 C   0  0  1  0  0  0
   31.1400   -3.5930    0.0000 C   0  0
   31.1400   -5.2430    0.0000 O   0  0
   30.4250   -4.0050    0.0000 O   0  0
   32.5690   -3.5930    0.0000 O   0  0
   31.1400   -6.0680    0.0000 P   0  0
   31.9650   -6.0680    0.0000 O   0  0
   30.3150   -6.0680    0.0000 O   0  0
   31.1400   -6.8930    0.0000 O   0  0
   30.4250   -7.3050    0.0000 C   0  0
   30.4250   -8.1300    0.0000 C   0  0
   29.7110   -8.5430    0.0000 N   0  0
   25.4240   -7.7180    0.0000 C   0  0
   24.7100   -7.3050    0.0000 C   0  0
   24.7100   -6.4800    0.0000 C   0  0
   23.9950   -6.0680    0.0000 C   0  0
   23.9950   -5.2430    0.0000 C   0  0
   23.2810   -4.8300    0.0000 C   0  0
   23.2810   -4.0050    0.0000 C   0  0
   23.9950   -3.5930    0.0000 C   0  0
   24.7100   -4.0050    0.0000 C   0  0
   25.4240   -3.5930    0.0000 C   0  0
   26.1390   -4.0050    0.0000 C   0  0
   26.8530   -3.5930    0.0000 C   0  0
   27.5680   -4.0050    0.0000 C   0  0
   28.2820   -3.5930    0.0000 C   0  0
   28.9960   -4.0050    0.0000 C   0  0
   29.7110   -3.5930    0.0000 C   0  0
   29.7110   -2.7680    0.0000 O   0  0
   36.8560   -1.1180    0.0000 C   0  0
   37.5700   -1.5300    0.0000 C   0  0
   38.2850   -1.1180    0.0000 C   0  0
   38.9990   -1.5300    0.0000 C   0  0
   39.7140   -1.1180    0.0000 C   0  0
   40.4280   -1.5300    0.0000 C   0  0
   40.4280   -2.3550    0.0000 C   0  0
   39.7140   -2.7680    0.0000 C   0  0
   39.7140   -3.5930    0.0000 C   0  0
   38.9990   -4.0050    0.0000 C   0  0
   38.2850   -3.5930    0.0000 C   0  0
   37.5700   -4.0050    0.0000 C   0  0
   36.8560   -3.5930    0.0000 C   0  0
   36.1410   -4.0050    0.0000 C   0  0
   35.4270   -3.5930    0.0000 C   0  0
   34.7120   -4.0050    0.0000 C   0  0
   33.9980   -3.5930    0.0000 C   0  0
   33.2830   -4.0050    0.0000 C   0  0
   33.2830   -4.8300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB08961

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15634

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.2780   -8.3820    0.0000 C   0  0
   33.2780   -9.2060    0.0000 C   0  0  1  0  0  0
   32.5640   -9.6190    0.0000 C   0  0
   33.9930   -7.9690    0.0000 O   0  0
   31.8490   -9.2060    0.0000 O   0  0
   33.9930   -9.6190    0.0000 O   0  0
   33.9930   -7.1440    0.0000 P   0  0
   33.1680   -7.1440    0.0000 O   0  0
   34.8180   -7.1440    0.0000 O   0  0
   33.9930   -6.3190    0.0000 O   0  0
   34.7070   -5.9060    0.0000 C   0  0
   34.7070   -5.0820    0.0000 C   0  0
   35.4220   -4.6690    0.0000 N   0  0
   29.7060  -10.4440    0.0000 C   0  0
   28.9920  -10.8560    0.0000 C   0  0
   28.2770  -10.4440    0.0000 C   0  0
   27.5620  -10.8560    0.0000 C   0  0
   26.8480  -10.4440    0.0000 C   0  0
   26.1340  -10.8560    0.0000 C   0  0
   25.4190  -10.4440    0.0000 C   0  0
   25.4190   -9.6190    0.0000 C   0  0
   26.1340   -9.2060    0.0000 C   0  0
   26.8480   -9.6190    0.0000 C   0  0
   27.5620   -9.2060    0.0000 C   0  0
   28.2770   -9.6190    0.0000 C   0  0
   28.9920   -9.2060    0.0000 C   0  0
   29.7060   -9.6190    0.0000 C   0  0
   30.4200   -9.2060    0.0000 C   0  0
   31.1350   -9.6190    0.0000 C   0  0
   31.1350  -10.4440    0.0000 O   0  0
   36.1360   -8.3820    0.0000 C   0  0
   36.8510   -7.9690    0.0000 C   0  0
   36.8510   -7.1440    0.0000 C   0  0
   37.5650   -6.7320    0.0000 C   0  0
   37.5650   -5.9060    0.0000 C   0  0
   38.2800   -5.4940    0.0000 C   0  0
   38.9940   -5.9060    0.0000 C   0  0
   38.9940   -6.7320    0.0000 C   0  0
   39.7080   -7.1440    0.0000 C   0  0
   39.7080   -7.9690    0.0000 C   0  0
   38.9940   -8.3820    0.0000 C   0  0
   38.9940   -9.2060    0.0000 C   0  0
   38.2800   -9.6190    0.0000 C   0  0
   37.5650   -9.2060    0.0000 C   0  0
   36.8510   -9.6190    0.0000 C   0  0
   36.1360   -9.2060    0.0000 C   0  0
   35.4220   -9.6190    0.0000 C   0  0
   34.7070   -9.2060    0.0000 C   0  0
   34.7070   -8.3820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08962

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15635

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   31.8540   -4.7240    0.0000 C   0  0
   31.8540   -3.8990    0.0000 C   0  0  1  0  0  0
   31.1400   -3.4870    0.0000 C   0  0
   31.1400   -5.1370    0.0000 O   0  0
   30.4250   -3.8990    0.0000 O   0  0
   32.5690   -3.4870    0.0000 O   0  0
   31.1400   -5.9620    0.0000 P   0  0
   31.9650   -5.9620    0.0000 O   0  0
   30.3150   -5.9620    0.0000 O   0  0
   31.1400   -6.7870    0.0000 O   0  0
   30.4250   -7.1990    0.0000 C   0  0
   30.4250   -8.0240    0.0000 C   0  0
   29.7110   -8.4370    0.0000 N   0  0
   25.4240   -7.6120    0.0000 C   0  0
   24.7100   -7.1990    0.0000 C   0  0
   24.7100   -6.3740    0.0000 C   0  0
   23.9950   -5.9620    0.0000 C   0  0
   23.9950   -5.1370    0.0000 C   0  0
   23.2810   -4.7240    0.0000 C   0  0
   23.2810   -3.8990    0.0000 C   0  0
   23.9950   -3.4870    0.0000 C   0  0
   24.7100   -3.8990    0.0000 C   0  0
   25.4240   -3.4870    0.0000 C   0  0
   26.1390   -3.8990    0.0000 C   0  0
   26.8530   -3.4870    0.0000 C   0  0
   27.5680   -3.8990    0.0000 C   0  0
   28.2820   -3.4870    0.0000 C   0  0
   28.9960   -3.8990    0.0000 C   0  0
   29.7110   -3.4870    0.0000 C   0  0
   29.7110   -2.6620    0.0000 O   0  0
   37.5700    0.2260    0.0000 C   0  0
   38.2850   -0.1870    0.0000 C   0  0
   38.9990    0.2260    0.0000 C   0  0
   39.7140   -0.1870    0.0000 C   0  0
   39.7140   -1.0120    0.0000 C   0  0
   40.4280   -1.4240    0.0000 C   0  0
   40.4280   -2.2490    0.0000 C   0  0
   39.7140   -2.6620    0.0000 C   0  0
   39.7140   -3.4870    0.0000 C   0  0
   38.9990   -3.8990    0.0000 C   0  0
   38.2850   -3.4870    0.0000 C   0  0
   37.5700   -3.8990    0.0000 C   0  0
   36.8560   -3.4870    0.0000 C   0  0
   36.1410   -3.8990    0.0000 C   0  0
   35.4270   -3.4870    0.0000 C   0  0
   34.7120   -3.8990    0.0000 C   0  0
   33.9980   -3.4870    0.0000 C   0  0
   33.2830   -3.8990    0.0000 C   0  0
   33.2830   -4.7240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08963

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15636

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.2780   -8.2590    0.0000 C   0  0
   33.2780   -9.0840    0.0000 C   0  0  1  0  0  0
   32.5640   -9.4960    0.0000 C   0  0
   33.9930   -7.8460    0.0000 O   0  0
   31.8490   -9.0840    0.0000 O   0  0
   33.9930   -9.4960    0.0000 O   0  0
   33.9930   -7.0210    0.0000 P   0  0
   33.1680   -7.0210    0.0000 O   0  0
   34.8180   -7.0210    0.0000 O   0  0
   33.9930   -6.1960    0.0000 O   0  0
   34.7070   -5.7840    0.0000 C   0  0
   34.7070   -4.9590    0.0000 C   0  0
   35.4220   -4.5460    0.0000 N   0  0
   29.7060  -10.3210    0.0000 C   0  0
   28.9920  -10.7340    0.0000 C   0  0
   28.2770  -10.3210    0.0000 C   0  0
   27.5620  -10.7340    0.0000 C   0  0
   26.8480  -10.3210    0.0000 C   0  0
   26.1340  -10.7340    0.0000 C   0  0
   25.4190  -10.3210    0.0000 C   0  0
   25.4190   -9.4960    0.0000 C   0  0
   26.1340   -9.0840    0.0000 C   0  0
   26.8480   -9.4960    0.0000 C   0  0
   27.5620   -9.0840    0.0000 C   0  0
   28.2770   -9.4960    0.0000 C   0  0
   28.9920   -9.0840    0.0000 C   0  0
   29.7060   -9.4960    0.0000 C   0  0
   30.4200   -9.0840    0.0000 C   0  0
   31.1350   -9.4960    0.0000 C   0  0
   31.1350  -10.3210    0.0000 O   0  0
   35.4220   -7.0210    0.0000 C   0  0
   36.1360   -6.6090    0.0000 C   0  0
   36.1360   -5.7840    0.0000 C   0  0
   36.8510   -5.3710    0.0000 C   0  0
   37.5650   -5.7840    0.0000 C   0  0
   38.2800   -5.3710    0.0000 C   0  0
   38.9940   -5.7840    0.0000 C   0  0
   38.9940   -6.6090    0.0000 C   0  0
   39.7080   -7.0210    0.0000 C   0  0
   39.7080   -7.8460    0.0000 C   0  0
   38.9940   -8.2590    0.0000 C   0  0
   38.9940   -9.0840    0.0000 C   0  0
   38.2800   -9.4960    0.0000 C   0  0
   37.5650   -9.0840    0.0000 C   0  0
   36.8510   -9.4960    0.0000 C   0  0
   36.1360   -9.0840    0.0000 C   0  0
   35.4220   -9.4960    0.0000 C   0  0
   34.7070   -9.0840    0.0000 C   0  0
   34.7070   -8.2590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08964

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15637

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.0630   -9.7030    0.0000 C   0  0
   34.0630  -10.5280    0.0000 C   0  0  1  0  0  0
   33.3490  -10.9410    0.0000 C   0  0
   34.7780   -9.2910    0.0000 O   0  0
   32.6340  -10.5280    0.0000 O   0  0
   34.7780  -10.9410    0.0000 O   0  0
   34.7780   -8.4660    0.0000 P   0  0
   33.9530   -8.4660    0.0000 O   0  0
   35.6030   -8.4660    0.0000 O   0  0
   34.7780   -7.6410    0.0000 O   0  0
   35.4920   -7.2280    0.0000 C   0  0
   35.4920   -6.4030    0.0000 C   0  0
   36.2070   -5.9910    0.0000 N   0  0
   30.4910  -11.7660    0.0000 C   0  0
   29.7760  -12.1780    0.0000 C   0  0
   29.0620  -11.7660    0.0000 C   0  0
   28.3470  -12.1780    0.0000 C   0  0
   27.6330  -11.7660    0.0000 C   0  0
   26.9180  -12.1780    0.0000 C   0  0
   26.2040  -11.7660    0.0000 C   0  0
   26.2040  -10.9410    0.0000 C   0  0
   26.9180  -10.5280    0.0000 C   0  0
   27.6330  -10.9410    0.0000 C   0  0
   28.3470  -10.5280    0.0000 C   0  0
   29.0620  -10.9410    0.0000 C   0  0
   29.7760  -10.5280    0.0000 C   0  0
   30.4910  -10.9410    0.0000 C   0  0
   31.2050  -10.5280    0.0000 C   0  0
   31.9200  -10.9410    0.0000 C   0  0
   31.9200  -11.7660    0.0000 O   0  0
   49.0670  -10.9410    0.0000 C   0  0
   48.3530  -10.5280    0.0000 C   0  0
   47.6380  -10.9410    0.0000 C   0  0
   46.9240  -10.5280    0.0000 C   0  0
   46.2090  -10.9410    0.0000 C   0  0
   45.4950  -10.5280    0.0000 C   0  0
   44.7800  -10.9410    0.0000 C   0  0
   44.0660  -10.5280    0.0000 C   0  0
   43.3510  -10.9410    0.0000 C   0  0
   42.6370  -10.5280    0.0000 C   0  0
   41.9220  -10.9410    0.0000 C   0  0
   41.2080  -10.5280    0.0000 C   0  0
   40.4930  -10.9410    0.0000 C   0  0
   39.7790  -10.5280    0.0000 C   0  0
   39.0640  -10.9410    0.0000 C   0  0
   38.3500  -10.5280    0.0000 C   0  0
   37.6360  -10.9410    0.0000 C   0  0
   36.9210  -10.5280    0.0000 C   0  0
   36.2070  -10.9410    0.0000 C   0  0
   35.4920  -10.5280    0.0000 C   0  0
   35.4920   -9.7030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:0)

> <Source_Id>
HMDB08965

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15638

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.7940   -4.4920    0.0000 C   0  0
   31.7940   -3.6670    0.0000 C   0  0  1  0  0  0
   31.0790   -3.2540    0.0000 C   0  0
   31.0790   -4.9040    0.0000 O   0  0
   30.3650   -3.6670    0.0000 O   0  0
   32.5080   -3.2540    0.0000 O   0  0
   31.0790   -5.7290    0.0000 P   0  0
   31.9040   -5.7290    0.0000 O   0  0
   30.2540   -5.7290    0.0000 O   0  0
   31.0790   -6.5540    0.0000 O   0  0
   30.3650   -6.9670    0.0000 C   0  0
   30.3650   -7.7920    0.0000 C   0  0
   29.6500   -8.2040    0.0000 N   0  0
   25.3640   -7.3790    0.0000 C   0  0
   24.6490   -6.9670    0.0000 C   0  0
   24.6490   -6.1420    0.0000 C   0  0
   23.9350   -5.7290    0.0000 C   0  0
   23.9350   -4.9040    0.0000 C   0  0
   23.2200   -4.4920    0.0000 C   0  0
   23.2200   -3.6670    0.0000 C   0  0
   23.9350   -3.2540    0.0000 C   0  0
   24.6490   -3.6670    0.0000 C   0  0
   25.3640   -3.2540    0.0000 C   0  0
   26.0780   -3.6670    0.0000 C   0  0
   26.7930   -3.2540    0.0000 C   0  0
   27.5070   -3.6670    0.0000 C   0  0
   28.2220   -3.2540    0.0000 C   0  0
   28.9360   -3.6670    0.0000 C   0  0
   29.6500   -3.2540    0.0000 C   0  0
   29.6500   -2.4290    0.0000 O   0  0
   38.2240    1.6960    0.0000 C   0  0
   38.9390    1.2830    0.0000 C   0  0
   38.9390    0.4580    0.0000 C   0  0
   39.6530    0.0460    0.0000 C   0  0
   39.6530   -0.7790    0.0000 C   0  0
   40.3680   -1.1920    0.0000 C   0  0
   40.3680   -2.0170    0.0000 C   0  0
   41.0820   -2.4290    0.0000 C   0  0
   41.0820   -3.2540    0.0000 C   0  0
   40.3680   -3.6670    0.0000 C   0  0
   39.6530   -3.2540    0.0000 C   0  0
   38.9390   -3.6670    0.0000 C   0  0
   38.2240   -3.2540    0.0000 C   0  0
   37.5100   -3.6670    0.0000 C   0  0
   36.7950   -3.2540    0.0000 C   0  0
   36.0810   -3.6670    0.0000 C   0  0
   35.3660   -3.2540    0.0000 C   0  0
   34.6520   -3.6670    0.0000 C   0  0
   33.9370   -3.2540    0.0000 C   0  0
   33.2230   -3.6670    0.0000 C   0  0
   33.2230   -4.4920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB08966

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15639

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.9600   -4.5600    0.0000 C   0  0
   31.9600   -3.7350    0.0000 C   0  0  1  0  0  0
   31.2460   -3.3230    0.0000 C   0  0
   31.2460   -4.9730    0.0000 O   0  0
   30.5320   -3.7350    0.0000 O   0  0
   32.6750   -3.3230    0.0000 O   0  0
   31.2460   -5.7980    0.0000 P   0  0
   32.0710   -5.7980    0.0000 O   0  0
   30.4210   -5.7980    0.0000 O   0  0
   31.2460   -6.6230    0.0000 O   0  0
   30.5320   -7.0350    0.0000 C   0  0
   30.5320   -7.8600    0.0000 C   0  0
   29.8170   -8.2730    0.0000 N   0  0
   25.5300   -7.4480    0.0000 C   0  0
   24.8160   -7.0350    0.0000 C   0  0
   24.8160   -6.2100    0.0000 C   0  0
   24.1010   -5.7980    0.0000 C   0  0
   24.1010   -4.9730    0.0000 C   0  0
   23.3870   -4.5600    0.0000 C   0  0
   23.3870   -3.7350    0.0000 C   0  0
   24.1010   -3.3230    0.0000 C   0  0
   24.8160   -3.7350    0.0000 C   0  0
   25.5300   -3.3230    0.0000 C   0  0
   26.2450   -3.7350    0.0000 C   0  0
   26.9590   -3.3230    0.0000 C   0  0
   27.6740   -3.7350    0.0000 C   0  0
   28.3880   -3.3230    0.0000 C   0  0
   29.1030   -3.7350    0.0000 C   0  0
   29.8170   -3.3230    0.0000 C   0  0
   29.8170   -2.4980    0.0000 O   0  0
   38.3910   -0.8480    0.0000 C   0  0
   39.1050   -1.2600    0.0000 C   0  0
   39.8200   -0.8480    0.0000 C   0  0
   40.5340   -1.2600    0.0000 C   0  0
   41.2490   -0.8480    0.0000 C   0  0
   41.9630   -1.2600    0.0000 C   0  0
   41.9630   -2.0850    0.0000 C   0  0
   41.2490   -2.4980    0.0000 C   0  0
   41.2490   -3.3230    0.0000 C   0  0
   40.5340   -3.7350    0.0000 C   0  0
   39.8200   -3.3230    0.0000 C   0  0
   39.1050   -3.7350    0.0000 C   0  0
   38.3910   -3.3230    0.0000 C   0  0
   37.6760   -3.7350    0.0000 C   0  0
   36.9620   -3.3230    0.0000 C   0  0
   36.2470   -3.7350    0.0000 C   0  0
   35.5330   -3.3230    0.0000 C   0  0
   34.8180   -3.7350    0.0000 C   0  0
   34.1040   -3.3230    0.0000 C   0  0
   33.3890   -3.7350    0.0000 C   0  0
   33.3890   -4.5600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB08967

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15640

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.9840   -7.7580    0.0000 C   0  0
   20.2420   -8.1180    0.0000 C   0  0  1  0  0  0
   19.5590   -7.6550    0.0000 C   0  0
   21.6670   -8.2210    0.0000 O   0  0
   18.8160   -8.0150    0.0000 O   0  0
   20.1820   -8.9410    0.0000 O   0  0
   22.4090   -7.8610    0.0000 P   0  0
   22.7690   -8.6030    0.0000 O   0  0
   22.0490   -7.1190    0.0000 O   0  0
   23.1520   -7.5010    0.0000 O   0  0
   23.8350   -7.9640    0.0000 C   0  0
   24.5770   -7.6040    0.0000 C   0  0
   25.2600   -8.0670    0.0000 N   0  0
   13.5610  -11.3580    0.0000 C   0  0
   12.8780  -10.8950    0.0000 C   0  0
   12.9380  -10.0720    0.0000 C   0  0
   12.2540   -9.6100    0.0000 C   0  0
   12.3140   -8.7870    0.0000 C   0  0
   11.6310   -8.3240    0.0000 C   0  0
   11.6900   -7.5010    0.0000 C   0  0
   12.4330   -7.1410    0.0000 C   0  0
   13.1160   -7.6040    0.0000 C   0  0
   13.8580   -7.2440    0.0000 C   0  0
   14.5410   -7.7070    0.0000 C   0  0
   15.2830   -7.3470    0.0000 C   0  0
   15.9660   -7.8100    0.0000 C   0  0
   16.7080   -7.4500    0.0000 C   0  0
   17.3910   -7.9120    0.0000 C   0  0
   18.1340   -7.5520    0.0000 C   0  0
   18.1930   -6.7300    0.0000 O   0  0
   26.3290  -13.1070    0.0000 C   0  0
   25.5860  -13.4670    0.0000 C   0  0
   24.9040  -13.0040    0.0000 C   0  0
   24.1610  -13.3640    0.0000 C   0  0
   23.4780  -12.9010    0.0000 C   0  0
   22.7360  -13.2610    0.0000 C   0  0
   22.0530  -12.7980    0.0000 C   0  0
   21.3110  -13.1580    0.0000 C   0  0
   21.2510  -13.9810    0.0000 C   0  0
   20.5090  -14.3410    0.0000 C   0  0
   19.8260  -13.8780    0.0000 C   0  0
   19.0840  -14.2380    0.0000 C   0  0
   18.4010  -13.7750    0.0000 C   0  0
   18.4600  -12.9520    0.0000 C   0  0
   17.7770  -12.4900    0.0000 C   0  0
   17.8370  -11.6670    0.0000 C   0  0
   18.5790  -11.3070    0.0000 C   0  0
   18.6380  -10.4840    0.0000 C   0  0
   19.3810  -10.1240    0.0000 C   0  0
   19.4400   -9.3010    0.0000 C   0  0
   18.7570   -8.8380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB08968

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15641

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.4540   -9.0600    0.0000 C   0  0
   33.4540   -9.8850    0.0000 C   0  0  1  0  0  0
   32.7390  -10.2970    0.0000 C   0  0
   34.1680   -8.6470    0.0000 O   0  0
   32.0250   -9.8850    0.0000 O   0  0
   34.1680  -10.2970    0.0000 O   0  0
   34.1680   -7.8220    0.0000 P   0  0
   33.3430   -7.8220    0.0000 O   0  0
   34.9930   -7.8220    0.0000 O   0  0
   34.1680   -6.9970    0.0000 O   0  0
   34.8830   -6.5850    0.0000 C   0  0
   34.8830   -5.7600    0.0000 C   0  0
   35.5970   -5.3470    0.0000 N   0  0
   29.8810  -11.1220    0.0000 C   0  0
   29.1670  -11.5350    0.0000 C   0  0
   28.4520  -11.1220    0.0000 C   0  0
   27.7380  -11.5350    0.0000 C   0  0
   27.0240  -11.1220    0.0000 C   0  0
   26.3090  -11.5350    0.0000 C   0  0
   25.5940  -11.1220    0.0000 C   0  0
   25.5940  -10.2970    0.0000 C   0  0
   26.3090   -9.8850    0.0000 C   0  0
   27.0240  -10.2970    0.0000 C   0  0
   27.7380   -9.8850    0.0000 C   0  0
   28.4520  -10.2970    0.0000 C   0  0
   29.1670   -9.8850    0.0000 C   0  0
   29.8810  -10.2970    0.0000 C   0  0
   30.5960   -9.8850    0.0000 C   0  0
   31.3100  -10.2970    0.0000 C   0  0
   31.3100  -11.1220    0.0000 O   0  0
   39.1700   -9.0600    0.0000 C   0  0
   39.8840   -8.6470    0.0000 C   0  0
   39.8840   -7.8220    0.0000 C   0  0
   40.5980   -7.4100    0.0000 C   0  0
   40.5980   -6.5850    0.0000 C   0  0
   41.3130   -6.1720    0.0000 C   0  0
   42.0270   -6.5850    0.0000 C   0  0
   42.0270   -7.4100    0.0000 C   0  0
   42.7420   -7.8220    0.0000 C   0  0
   42.7420   -8.6470    0.0000 C   0  0
   42.0270   -9.0600    0.0000 C   0  0
   42.0270   -9.8850    0.0000 C   0  0
   41.3130  -10.2970    0.0000 C   0  0
   40.5980   -9.8850    0.0000 C   0  0
   39.8840  -10.2970    0.0000 C   0  0
   39.1700   -9.8850    0.0000 C   0  0
   38.4550  -10.2970    0.0000 C   0  0
   37.7400   -9.8850    0.0000 C   0  0
   37.0260  -10.2970    0.0000 C   0  0
   36.3120   -9.8850    0.0000 C   0  0
   35.5970  -10.2970    0.0000 C   0  0
   34.8830   -9.8850    0.0000 C   0  0
   34.8830   -9.0600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB08969

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15642

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   21.4600   -7.6210    0.0000 C   0  0
   20.7180   -7.9810    0.0000 C   0  0  1  0  0  0
   20.0350   -7.5180    0.0000 C   0  0
   22.1430   -8.0840    0.0000 O   0  0
   19.2920   -7.8780    0.0000 O   0  0
   20.6580   -8.8040    0.0000 O   0  0
   22.8850   -7.7240    0.0000 P   0  0
   23.2450   -8.4660    0.0000 O   0  0
   22.5250   -6.9810    0.0000 O   0  0
   23.6280   -7.3640    0.0000 O   0  0
   24.3100   -7.8260    0.0000 C   0  0
   25.0530   -7.4660    0.0000 C   0  0
   25.7360   -7.9290    0.0000 N   0  0
   14.0370  -11.2210    0.0000 C   0  0
   13.3540  -10.7580    0.0000 C   0  0
   13.4130   -9.9350    0.0000 C   0  0
   12.7300   -9.4720    0.0000 C   0  0
   12.7900   -8.6490    0.0000 C   0  0
   12.1070   -8.1860    0.0000 C   0  0
   12.1660   -7.3640    0.0000 C   0  0
   12.9090   -7.0040    0.0000 C   0  0
   13.5920   -7.4660    0.0000 C   0  0
   14.3340   -7.1060    0.0000 C   0  0
   15.0170   -7.5690    0.0000 C   0  0
   15.7590   -7.2090    0.0000 C   0  0
   16.4420   -7.6720    0.0000 C   0  0
   17.1840   -7.3120    0.0000 C   0  0
   17.8670   -7.7750    0.0000 C   0  0
   18.6100   -7.4150    0.0000 C   0  0
   18.6690   -6.5920    0.0000 O   0  0
   19.6780  -12.4550    0.0000 C   0  0
   19.7380  -11.6320    0.0000 C   0  0
   20.4800  -11.2720    0.0000 C   0  0
   21.1630  -11.7350    0.0000 C   0  0
   21.9050  -11.3750    0.0000 C   0  0
   22.5880  -11.8380    0.0000 C   0  0
   22.5290  -12.6610    0.0000 C   0  0
   21.7870  -13.0210    0.0000 C   0  0
   21.7270  -13.8440    0.0000 C   0  0
   20.9850  -14.2040    0.0000 C   0  0
   20.3020  -13.7410    0.0000 C   0  0
   19.5600  -14.1010    0.0000 C   0  0
   18.8770  -13.6380    0.0000 C   0  0
   18.9360  -12.8150    0.0000 C   0  0
   18.2530  -12.3520    0.0000 C   0  0
   18.3130  -11.5290    0.0000 C   0  0
   19.0550  -11.1690    0.0000 C   0  0
   19.1140  -10.3460    0.0000 C   0  0
   19.8570   -9.9860    0.0000 C   0  0
   19.9160   -9.1640    0.0000 C   0  0
   19.2330   -8.7010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB08970

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15643

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.3730   -8.6020    0.0000 C   0  0
   33.3730   -9.4270    0.0000 C   0  0  1  0  0  0
   32.6590   -9.8400    0.0000 C   0  0
   34.0880   -8.1900    0.0000 O   0  0
   31.9440   -9.4270    0.0000 O   0  0
   34.0880   -9.8400    0.0000 O   0  0
   34.0880   -7.3640    0.0000 P   0  0
   33.2620   -7.3640    0.0000 O   0  0
   34.9120   -7.3640    0.0000 O   0  0
   34.0880   -6.5400    0.0000 O   0  0
   34.8020   -6.1270    0.0000 C   0  0
   34.8020   -5.3020    0.0000 C   0  0
   35.5160   -4.8900    0.0000 N   0  0
   29.8010  -10.6640    0.0000 C   0  0
   29.0860  -11.0770    0.0000 C   0  0
   28.3720  -10.6640    0.0000 C   0  0
   27.6570  -11.0770    0.0000 C   0  0
   26.9430  -10.6640    0.0000 C   0  0
   26.2280  -11.0770    0.0000 C   0  0
   25.5140  -10.6640    0.0000 C   0  0
   25.5140   -9.8400    0.0000 C   0  0
   26.2280   -9.4270    0.0000 C   0  0
   26.9430   -9.8400    0.0000 C   0  0
   27.6570   -9.4270    0.0000 C   0  0
   28.3720   -9.8400    0.0000 C   0  0
   29.0860   -9.4270    0.0000 C   0  0
   29.8010   -9.8400    0.0000 C   0  0
   30.5150   -9.4270    0.0000 C   0  0
   31.2300   -9.8400    0.0000 C   0  0
   31.2300  -10.6640    0.0000 O   0  0
   36.9450   -7.3640    0.0000 C   0  0
   37.6600   -6.9520    0.0000 C   0  0
   37.6600   -6.1270    0.0000 C   0  0
   38.3740   -5.7140    0.0000 C   0  0
   39.0890   -6.1270    0.0000 C   0  0
   39.8030   -5.7140    0.0000 C   0  0
   40.5180   -6.1270    0.0000 C   0  0
   40.5180   -6.9520    0.0000 C   0  0
   41.2320   -7.3640    0.0000 C   0  0
   41.2320   -8.1900    0.0000 C   0  0
   40.5180   -8.6020    0.0000 C   0  0
   40.5180   -9.4270    0.0000 C   0  0
   39.8030   -9.8400    0.0000 C   0  0
   39.0890   -9.4270    0.0000 C   0  0
   38.3740   -9.8400    0.0000 C   0  0
   37.6600   -9.4270    0.0000 C   0  0
   36.9450   -9.8400    0.0000 C   0  0
   36.2310   -9.4270    0.0000 C   0  0
   35.5160   -9.8400    0.0000 C   0  0
   34.8020   -9.4270    0.0000 C   0  0
   34.8020   -8.6020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08971

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15644

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   21.4600   -7.7390    0.0000 C   0  0
   20.7180   -8.0990    0.0000 C   0  0  1  0  0  0
   20.0350   -7.6360    0.0000 C   0  0
   22.1430   -8.2010    0.0000 O   0  0
   19.2920   -7.9960    0.0000 O   0  0
   20.6580   -8.9210    0.0000 O   0  0
   22.8850   -7.8410    0.0000 P   0  0
   23.2450   -8.5840    0.0000 O   0  0
   22.5250   -7.0990    0.0000 O   0  0
   23.6280   -7.4810    0.0000 O   0  0
   24.3100   -7.9440    0.0000 C   0  0
   25.0530   -7.5840    0.0000 C   0  0
   25.7360   -8.0470    0.0000 N   0  0
   14.0370  -11.3390    0.0000 C   0  0
   13.3540  -10.8760    0.0000 C   0  0
   13.4130  -10.0530    0.0000 C   0  0
   12.7300   -9.5900    0.0000 C   0  0
   12.7900   -8.7670    0.0000 C   0  0
   12.1070   -8.3040    0.0000 C   0  0
   12.1660   -7.4810    0.0000 C   0  0
   12.9090   -7.1210    0.0000 C   0  0
   13.5920   -7.5840    0.0000 C   0  0
   14.3340   -7.2240    0.0000 C   0  0
   15.0170   -7.6870    0.0000 C   0  0
   15.7590   -7.3270    0.0000 C   0  0
   16.4420   -7.7900    0.0000 C   0  0
   17.1840   -7.4300    0.0000 C   0  0
   17.8670   -7.8930    0.0000 C   0  0
   18.6100   -7.5330    0.0000 C   0  0
   18.6690   -6.7100    0.0000 O   0  0
   20.4800  -11.3900    0.0000 C   0  0
   20.5400  -10.5670    0.0000 C   0  0
   21.2820  -10.2070    0.0000 C   0  0
   21.9650  -10.6700    0.0000 C   0  0
   21.9050  -11.4930    0.0000 C   0  0
   22.5880  -11.9560    0.0000 C   0  0
   22.5290  -12.7790    0.0000 C   0  0
   21.7870  -13.1390    0.0000 C   0  0
   21.7270  -13.9610    0.0000 C   0  0
   20.9850  -14.3210    0.0000 C   0  0
   20.3020  -13.8590    0.0000 C   0  0
   19.5600  -14.2190    0.0000 C   0  0
   18.8770  -13.7560    0.0000 C   0  0
   18.9360  -12.9330    0.0000 C   0  0
   18.2530  -12.4700    0.0000 C   0  0
   18.3130  -11.6470    0.0000 C   0  0
   19.0550  -11.2870    0.0000 C   0  0
   19.1140  -10.4640    0.0000 C   0  0
   19.8570  -10.1040    0.0000 C   0  0
   19.9160   -9.2810    0.0000 C   0  0
   19.2330   -8.8190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB08972

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15645

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.1180  -10.0070    0.0000 C   0  0
   34.1180  -10.8320    0.0000 C   0  0  1  0  0  0
   33.4040  -11.2440    0.0000 C   0  0
   34.8330   -9.5940    0.0000 O   0  0
   32.6890  -10.8320    0.0000 O   0  0
   34.8330  -11.2440    0.0000 O   0  0
   34.8330   -8.7690    0.0000 P   0  0
   34.0080   -8.7690    0.0000 O   0  0
   35.6580   -8.7690    0.0000 O   0  0
   34.8330   -7.9440    0.0000 O   0  0
   35.5470   -7.5320    0.0000 C   0  0
   35.5470   -6.7070    0.0000 C   0  0
   36.2620   -6.2940    0.0000 N   0  0
   30.5460  -12.0690    0.0000 C   0  0
   29.8310  -12.4820    0.0000 C   0  0
   29.1170  -12.0690    0.0000 C   0  0
   28.4020  -12.4820    0.0000 C   0  0
   27.6880  -12.0690    0.0000 C   0  0
   26.9740  -12.4820    0.0000 C   0  0
   26.2590  -12.0690    0.0000 C   0  0
   26.2590  -11.2440    0.0000 C   0  0
   26.9740  -10.8320    0.0000 C   0  0
   27.6880  -11.2440    0.0000 C   0  0
   28.4020  -10.8320    0.0000 C   0  0
   29.1170  -11.2440    0.0000 C   0  0
   29.8310  -10.8320    0.0000 C   0  0
   30.5460  -11.2440    0.0000 C   0  0
   31.2600  -10.8320    0.0000 C   0  0
   31.9750  -11.2440    0.0000 C   0  0
   31.9750  -12.0690    0.0000 O   0  0
   50.5510  -11.2440    0.0000 C   0  0
   49.8370  -10.8320    0.0000 C   0  0
   49.1220  -11.2440    0.0000 C   0  0
   48.4080  -10.8320    0.0000 C   0  0
   47.6930  -11.2440    0.0000 C   0  0
   46.9790  -10.8320    0.0000 C   0  0
   46.2640  -11.2440    0.0000 C   0  0
   45.5500  -10.8320    0.0000 C   0  0
   44.8350  -11.2440    0.0000 C   0  0
   44.1210  -10.8320    0.0000 C   0  0
   43.4060  -11.2440    0.0000 C   0  0
   42.6920  -10.8320    0.0000 C   0  0
   41.9780  -11.2440    0.0000 C   0  0
   41.2630  -10.8320    0.0000 C   0  0
   40.5480  -11.2440    0.0000 C   0  0
   39.8340  -10.8320    0.0000 C   0  0
   39.1200  -11.2440    0.0000 C   0  0
   38.4050  -10.8320    0.0000 C   0  0
   37.6910  -11.2440    0.0000 C   0  0
   36.9760  -10.8320    0.0000 C   0  0
   36.2620  -11.2440    0.0000 C   0  0
   35.5470  -10.8320    0.0000 C   0  0
   35.5470  -10.0070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:0)

> <Source_Id>
HMDB08973

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15646

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.8910   -4.2180    0.0000 C   0  0
   31.8910   -3.3920    0.0000 C   0  0  1  0  0  0
   31.1770   -2.9800    0.0000 C   0  0
   31.1770   -4.6300    0.0000 O   0  0
   30.4620   -3.3920    0.0000 O   0  0
   32.6060   -2.9800    0.0000 O   0  0
   31.1770   -5.4550    0.0000 P   0  0
   32.0020   -5.4550    0.0000 O   0  0
   30.3520   -5.4550    0.0000 O   0  0
   31.1770   -6.2800    0.0000 O   0  0
   30.4620   -6.6920    0.0000 C   0  0
   30.4620   -7.5180    0.0000 C   0  0
   29.7480   -7.9300    0.0000 N   0  0
   25.4610   -7.1050    0.0000 C   0  0
   24.7470   -6.6920    0.0000 C   0  0
   24.7470   -5.8680    0.0000 C   0  0
   24.0320   -5.4550    0.0000 C   0  0
   24.0320   -4.6300    0.0000 C   0  0
   23.3180   -4.2180    0.0000 C   0  0
   23.3180   -3.3920    0.0000 C   0  0
   24.0320   -2.9800    0.0000 C   0  0
   24.7470   -3.3920    0.0000 C   0  0
   25.4610   -2.9800    0.0000 C   0  0
   26.1760   -3.3920    0.0000 C   0  0
   26.8900   -2.9800    0.0000 C   0  0
   27.6040   -3.3920    0.0000 C   0  0
   28.3190   -2.9800    0.0000 C   0  0
   29.0330   -3.3920    0.0000 C   0  0
   29.7480   -2.9800    0.0000 C   0  0
   29.7480   -2.1550    0.0000 O   0  0
   39.7500    1.9700    0.0000 C   0  0
   40.4650    1.5580    0.0000 C   0  0
   40.4650    0.7320    0.0000 C   0  0
   41.1790    0.3200    0.0000 C   0  0
   41.1790   -0.5050    0.0000 C   0  0
   41.8940   -0.9180    0.0000 C   0  0
   41.8940   -1.7420    0.0000 C   0  0
   42.6080   -2.1550    0.0000 C   0  0
   42.6080   -2.9800    0.0000 C   0  0
   41.8940   -3.3920    0.0000 C   0  0
   41.1790   -2.9800    0.0000 C   0  0
   40.4650   -3.3920    0.0000 C   0  0
   39.7500   -2.9800    0.0000 C   0  0
   39.0360   -3.3920    0.0000 C   0  0
   38.3220   -2.9800    0.0000 C   0  0
   37.6070   -3.3920    0.0000 C   0  0
   36.8930   -2.9800    0.0000 C   0  0
   36.1780   -3.3920    0.0000 C   0  0
   35.4640   -2.9800    0.0000 C   0  0
   34.7490   -3.3920    0.0000 C   0  0
   34.0350   -2.9800    0.0000 C   0  0
   33.3200   -3.3920    0.0000 C   0  0
   33.3200   -4.2180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:1(13Z))

> <Source_Id>
HMDB08974

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15647

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   32.0520   -4.2840    0.0000 C   0  0
   32.0520   -3.4590    0.0000 C   0  0  1  0  0  0
   31.3370   -3.0460    0.0000 C   0  0
   31.3370   -4.6960    0.0000 O   0  0
   30.6230   -3.4590    0.0000 O   0  0
   32.7660   -3.0460    0.0000 O   0  0
   31.3370   -5.5210    0.0000 P   0  0
   32.1620   -5.5210    0.0000 O   0  0
   30.5120   -5.5210    0.0000 O   0  0
   31.3370   -6.3460    0.0000 O   0  0
   30.6230   -6.7590    0.0000 C   0  0
   30.6230   -7.5840    0.0000 C   0  0
   29.9080   -7.9960    0.0000 N   0  0
   25.6220   -7.1710    0.0000 C   0  0
   24.9070   -6.7590    0.0000 C   0  0
   24.9070   -5.9340    0.0000 C   0  0
   24.1920   -5.5210    0.0000 C   0  0
   24.1920   -4.6960    0.0000 C   0  0
   23.4780   -4.2840    0.0000 C   0  0
   23.4780   -3.4590    0.0000 C   0  0
   24.1920   -3.0460    0.0000 C   0  0
   24.9070   -3.4590    0.0000 C   0  0
   25.6220   -3.0460    0.0000 C   0  0
   26.3360   -3.4590    0.0000 C   0  0
   27.0500   -3.0460    0.0000 C   0  0
   27.7650   -3.4590    0.0000 C   0  0
   28.4790   -3.0460    0.0000 C   0  0
   29.1940   -3.4590    0.0000 C   0  0
   29.9080   -3.0460    0.0000 C   0  0
   29.9080   -2.2210    0.0000 O   0  0
   39.9110   -0.5710    0.0000 C   0  0
   40.6250   -0.9840    0.0000 C   0  0
   41.3400   -0.5710    0.0000 C   0  0
   42.0540   -0.9840    0.0000 C   0  0
   42.7690   -0.5710    0.0000 C   0  0
   43.4830   -0.9840    0.0000 C   0  0
   43.4830   -1.8090    0.0000 C   0  0
   42.7690   -2.2210    0.0000 C   0  0
   42.7690   -3.0460    0.0000 C   0  0
   42.0540   -3.4590    0.0000 C   0  0
   41.3400   -3.0460    0.0000 C   0  0
   40.6250   -3.4590    0.0000 C   0  0
   39.9110   -3.0460    0.0000 C   0  0
   39.1960   -3.4590    0.0000 C   0  0
   38.4820   -3.0460    0.0000 C   0  0
   37.7680   -3.4590    0.0000 C   0  0
   37.0530   -3.0460    0.0000 C   0  0
   36.3380   -3.4590    0.0000 C   0  0
   35.6240   -3.0460    0.0000 C   0  0
   34.9100   -3.4590    0.0000 C   0  0
   34.1950   -3.0460    0.0000 C   0  0
   33.4810   -3.4590    0.0000 C   0  0
   33.4810   -4.2840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB08975

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15648

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.9520   -4.5560    0.0000 C   0  0
   30.9520   -3.7310    0.0000 C   0  0  1  0  0  0
   30.2370   -3.3180    0.0000 C   0  0
   30.2370   -4.9680    0.0000 O   0  0
   29.5230   -3.7310    0.0000 O   0  0
   31.6660   -3.3180    0.0000 O   0  0
   30.2370   -5.7940    0.0000 P   0  0
   31.0620   -5.7940    0.0000 O   0  0
   29.4120   -5.7940    0.0000 O   0  0
   30.2370   -6.6180    0.0000 O   0  0
   29.5230   -7.0310    0.0000 C   0  0
   29.5230   -7.8560    0.0000 C   0  0
   28.8080   -8.2680    0.0000 N   0  0
   24.5220   -7.4440    0.0000 C   0  0
   23.8070   -7.0310    0.0000 C   0  0
   23.8070   -6.2060    0.0000 C   0  0
   23.0920   -5.7940    0.0000 C   0  0
   23.0920   -4.9680    0.0000 C   0  0
   22.3780   -4.5560    0.0000 C   0  0
   22.3780   -3.7310    0.0000 C   0  0
   23.0920   -3.3180    0.0000 C   0  0
   23.8070   -3.7310    0.0000 C   0  0
   24.5220   -3.3180    0.0000 C   0  0
   25.2360   -3.7310    0.0000 C   0  0
   25.9500   -3.3180    0.0000 C   0  0
   26.6650   -3.7310    0.0000 C   0  0
   27.3790   -3.3180    0.0000 C   0  0
   28.0940   -3.7310    0.0000 C   0  0
   28.8080   -3.3180    0.0000 C   0  0
   28.8080   -2.4940    0.0000 O   0  0
   36.6680   -2.0810    0.0000 C   0  0
   35.9530   -2.4940    0.0000 C   0  0
   35.2380   -2.0810    0.0000 C   0  0
   35.2380   -1.2560    0.0000 C   0  0
   34.5240   -0.8440    0.0000 C   0  0
   34.5240   -0.0180    0.0000 C   0  0
   35.2380    0.3940    0.0000 C   0  0
   35.9530   -0.0180    0.0000 C   0  0
   36.6680    0.3940    0.0000 C   0  0
   37.3820   -0.0180    0.0000 C   0  0
   37.3820   -0.8440    0.0000 C   0  0
   38.0960   -1.2560    0.0000 C   0  0
   38.0960   -2.0810    0.0000 C   0  0
   37.3820   -2.4940    0.0000 C   0  0
   37.3820   -3.3180    0.0000 C   0  0
   36.6680   -3.7310    0.0000 C   0  0
   35.9530   -3.3180    0.0000 C   0  0
   35.2380   -3.7310    0.0000 C   0  0
   34.5240   -3.3180    0.0000 C   0  0
   33.8100   -3.7310    0.0000 C   0  0
   33.0950   -3.3180    0.0000 C   0  0
   32.3810   -3.7310    0.0000 C   0  0
   32.3810   -4.5560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08976

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15649

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   20.2060   -7.6360    0.0000 C   0  0
   19.4640   -7.9960    0.0000 C   0  0  1  0  0  0
   18.7810   -7.5340    0.0000 C   0  0
   20.8890   -8.0990    0.0000 O   0  0
   18.0380   -7.8940    0.0000 O   0  0
   19.4040   -8.8190    0.0000 O   0  0
   21.6310   -7.7390    0.0000 P   0  0
   21.9910   -8.4820    0.0000 O   0  0
   21.2710   -6.9970    0.0000 O   0  0
   22.3740   -7.3790    0.0000 O   0  0
   23.0560   -7.8420    0.0000 C   0  0
   23.7990   -7.4820    0.0000 C   0  0
   24.4820   -7.9450    0.0000 N   0  0
    7.2600   -8.3560    0.0000 C   0  0
    8.0020   -7.9960    0.0000 C   0  0
    8.6850   -8.4590    0.0000 C   0  0
    9.4280   -8.0990    0.0000 C   0  0
   10.1100   -8.5620    0.0000 C   0  0
   10.8530   -8.2020    0.0000 C   0  0
   10.9120   -7.3790    0.0000 C   0  0
   11.6540   -7.0190    0.0000 C   0  0
   12.3380   -7.4820    0.0000 C   0  0
   13.0800   -7.1220    0.0000 C   0  0
   13.7630   -7.5850    0.0000 C   0  0
   14.5050   -7.2250    0.0000 C   0  0
   15.1880   -7.6880    0.0000 C   0  0
   15.9300   -7.3280    0.0000 C   0  0
   16.6130   -7.7910    0.0000 C   0  0
   17.3560   -7.4310    0.0000 C   0  0
   17.4150   -6.6080    0.0000 O   0  0
   23.3240  -14.0650    0.0000 C   0  0
   22.5810  -14.4250    0.0000 C   0  0
   22.5220  -15.2480    0.0000 C   0  0
   21.7800  -15.6080    0.0000 C   0  0
   21.7200  -16.4310    0.0000 C   0  0
   20.9780  -16.7910    0.0000 C   0  0
   20.2950  -16.3280    0.0000 C   0  0
   20.3540  -15.5050    0.0000 C   0  0
   19.6720  -15.0420    0.0000 C   0  0
   19.7310  -14.2190    0.0000 C   0  0
   20.4730  -13.8590    0.0000 C   0  0
   20.5330  -13.0360    0.0000 C   0  0
   21.2750  -12.6760    0.0000 C   0  0
   21.9580  -13.1390    0.0000 C   0  0
   22.7000  -12.7790    0.0000 C   0  0
   22.7600  -11.9560    0.0000 C   0  0
   22.0770  -11.4940    0.0000 C   0  0
   21.3340  -11.8540    0.0000 C   0  0
   20.6510  -11.3910    0.0000 C   0  0
   20.7110  -10.5680    0.0000 C   0  0
   20.0280  -10.1050    0.0000 C   0  0
   20.0870   -9.2820    0.0000 C   0  0
   20.8300   -8.9220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB08977

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15650

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.8600   -4.6160    0.0000 C   0  0
   30.8600   -3.7920    0.0000 C   0  0  1  0  0  0
   30.1460   -3.3790    0.0000 C   0  0
   30.1460   -5.0290    0.0000 O   0  0
   29.4310   -3.7920    0.0000 O   0  0
   31.5740   -3.3790    0.0000 O   0  0
   30.1460   -5.8540    0.0000 P   0  0
   30.9710   -5.8540    0.0000 O   0  0
   29.3210   -5.8540    0.0000 O   0  0
   30.1460   -6.6790    0.0000 O   0  0
   29.4310   -7.0920    0.0000 C   0  0
   29.4310   -7.9160    0.0000 C   0  0
   28.7170   -8.3290    0.0000 N   0  0
   24.4300   -7.5040    0.0000 C   0  0
   23.7150   -7.0920    0.0000 C   0  0
   23.7150   -6.2660    0.0000 C   0  0
   23.0010   -5.8540    0.0000 C   0  0
   23.0010   -5.0290    0.0000 C   0  0
   22.2860   -4.6160    0.0000 C   0  0
   22.2860   -3.7920    0.0000 C   0  0
   23.0010   -3.3790    0.0000 C   0  0
   23.7150   -3.7920    0.0000 C   0  0
   24.4300   -3.3790    0.0000 C   0  0
   25.1440   -3.7920    0.0000 C   0  0
   25.8590   -3.3790    0.0000 C   0  0
   26.5730   -3.7920    0.0000 C   0  0
   27.2880   -3.3790    0.0000 C   0  0
   28.0020   -3.7920    0.0000 C   0  0
   28.7170   -3.3790    0.0000 C   0  0
   28.7170   -2.5540    0.0000 O   0  0
   35.1470   -2.1420    0.0000 C   0  0
   34.4320   -2.5540    0.0000 C   0  0
   33.7180   -2.1420    0.0000 C   0  0
   33.7180   -1.3160    0.0000 C   0  0
   34.4320   -0.9040    0.0000 C   0  0
   34.4320   -0.0790    0.0000 C   0  0
   35.1470    0.3340    0.0000 C   0  0
   35.8610   -0.0790    0.0000 C   0  0
   36.5760    0.3340    0.0000 C   0  0
   37.2900   -0.0790    0.0000 C   0  0
   37.2900   -0.9040    0.0000 C   0  0
   38.0050   -1.3160    0.0000 C   0  0
   38.0050   -2.1420    0.0000 C   0  0
   37.2900   -2.5540    0.0000 C   0  0
   37.2900   -3.3790    0.0000 C   0  0
   36.5760   -3.7920    0.0000 C   0  0
   35.8610   -3.3790    0.0000 C   0  0
   35.1470   -3.7920    0.0000 C   0  0
   34.4320   -3.3790    0.0000 C   0  0
   33.7180   -3.7920    0.0000 C   0  0
   33.0040   -3.3790    0.0000 C   0  0
   32.2890   -3.7920    0.0000 C   0  0
   32.2890   -4.6160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08978

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15651

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   20.1140   -7.5760    0.0000 C   0  0
   19.3720   -7.9360    0.0000 C   0  0  1  0  0  0
   18.6890   -7.4730    0.0000 C   0  0
   20.7970   -8.0390    0.0000 O   0  0
   17.9470   -7.8330    0.0000 O   0  0
   19.3130   -8.7590    0.0000 O   0  0
   21.5400   -7.6790    0.0000 P   0  0
   21.9000   -8.4210    0.0000 O   0  0
   21.1800   -6.9360    0.0000 O   0  0
   22.2820   -7.3190    0.0000 O   0  0
   22.9650   -7.7820    0.0000 C   0  0
   23.7070   -7.4220    0.0000 C   0  0
   24.3900   -7.8840    0.0000 N   0  0
    7.1680   -8.2960    0.0000 C   0  0
    7.9110   -7.9360    0.0000 C   0  0
    8.5940   -8.3990    0.0000 C   0  0
    9.3360   -8.0390    0.0000 C   0  0
   10.0190   -8.5020    0.0000 C   0  0
   10.7610   -8.1420    0.0000 C   0  0
   10.8210   -7.3190    0.0000 C   0  0
   11.5630   -6.9590    0.0000 C   0  0
   12.2460   -7.4220    0.0000 C   0  0
   12.9880   -7.0620    0.0000 C   0  0
   13.6710   -7.5240    0.0000 C   0  0
   14.4130   -7.1640    0.0000 C   0  0
   15.0960   -7.6270    0.0000 C   0  0
   15.8390   -7.2670    0.0000 C   0  0
   16.5220   -7.7300    0.0000 C   0  0
   17.2640   -7.3700    0.0000 C   0  0
   17.3230   -6.5470    0.0000 O   0  0
   23.8560  -15.2900    0.0000 C   0  0
   23.1130  -15.6500    0.0000 C   0  0
   23.0540  -16.4730    0.0000 C   0  0
   22.3120  -16.8330    0.0000 C   0  0
   21.6290  -16.3700    0.0000 C   0  0
   20.8860  -16.7300    0.0000 C   0  0
   20.2030  -16.2670    0.0000 C   0  0
   20.2630  -15.4440    0.0000 C   0  0
   19.5800  -14.9820    0.0000 C   0  0
   19.6390  -14.1590    0.0000 C   0  0
   20.3820  -13.7990    0.0000 C   0  0
   20.4410  -12.9760    0.0000 C   0  0
   21.1830  -12.6160    0.0000 C   0  0
   21.8660  -13.0790    0.0000 C   0  0
   22.6080  -12.7190    0.0000 C   0  0
   22.6680  -11.8960    0.0000 C   0  0
   21.9850  -11.4330    0.0000 C   0  0
   21.2430  -11.7930    0.0000 C   0  0
   20.5600  -11.3300    0.0000 C   0  0
   20.6190  -10.5070    0.0000 C   0  0
   19.9360  -10.0440    0.0000 C   0  0
   19.9960   -9.2220    0.0000 C   0  0
   20.7380   -8.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB08979

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15652

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.1630  -10.3140    0.0000 C   0  0
   34.1630  -11.1390    0.0000 C   0  0  1  0  0  0
   33.4480  -11.5510    0.0000 C   0  0
   34.8770   -9.9010    0.0000 O   0  0
   32.7340  -11.1390    0.0000 O   0  0
   34.8770  -11.5510    0.0000 O   0  0
   34.8770   -9.0760    0.0000 P   0  0
   34.0520   -9.0760    0.0000 O   0  0
   35.7020   -9.0760    0.0000 O   0  0
   34.8770   -8.2510    0.0000 O   0  0
   35.5920   -7.8390    0.0000 C   0  0
   35.5920   -7.0140    0.0000 C   0  0
   36.3060   -6.6010    0.0000 N   0  0
   30.5900  -12.3760    0.0000 C   0  0
   29.8760  -12.7890    0.0000 C   0  0
   29.1610  -12.3760    0.0000 C   0  0
   28.4470  -12.7890    0.0000 C   0  0
   27.7320  -12.3760    0.0000 C   0  0
   27.0180  -12.7890    0.0000 C   0  0
   26.3030  -12.3760    0.0000 C   0  0
   26.3030  -11.5510    0.0000 C   0  0
   27.0180  -11.1390    0.0000 C   0  0
   27.7320  -11.5510    0.0000 C   0  0
   28.4470  -11.1390    0.0000 C   0  0
   29.1610  -11.5510    0.0000 C   0  0
   29.8760  -11.1390    0.0000 C   0  0
   30.5900  -11.5510    0.0000 C   0  0
   31.3050  -11.1390    0.0000 C   0  0
   32.0190  -11.5510    0.0000 C   0  0
   32.0190  -12.3760    0.0000 O   0  0
   52.0240  -11.5510    0.0000 C   0  0
   51.3100  -11.1390    0.0000 C   0  0
   50.5950  -11.5510    0.0000 C   0  0
   49.8810  -11.1390    0.0000 C   0  0
   49.1660  -11.5510    0.0000 C   0  0
   48.4520  -11.1390    0.0000 C   0  0
   47.7380  -11.5510    0.0000 C   0  0
   47.0230  -11.1390    0.0000 C   0  0
   46.3090  -11.5510    0.0000 C   0  0
   45.5940  -11.1390    0.0000 C   0  0
   44.8800  -11.5510    0.0000 C   0  0
   44.1650  -11.1390    0.0000 C   0  0
   43.4510  -11.5510    0.0000 C   0  0
   42.7360  -11.1390    0.0000 C   0  0
   42.0220  -11.5510    0.0000 C   0  0
   41.3070  -11.1390    0.0000 C   0  0
   40.5930  -11.5510    0.0000 C   0  0
   39.8780  -11.1390    0.0000 C   0  0
   39.1640  -11.5510    0.0000 C   0  0
   38.4490  -11.1390    0.0000 C   0  0
   37.7350  -11.5510    0.0000 C   0  0
   37.0200  -11.1390    0.0000 C   0  0
   36.3060  -11.5510    0.0000 C   0  0
   35.5920  -11.1390    0.0000 C   0  0
   35.5920  -10.3140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/24:0)

> <Source_Id>
HMDB08980

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15653

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.9750   -3.9380    0.0000 C   0  0
   31.9750   -3.1130    0.0000 C   0  0  1  0  0  0
   31.2600   -2.7000    0.0000 C   0  0
   31.2600   -4.3500    0.0000 O   0  0
   30.5460   -3.1130    0.0000 O   0  0
   32.6890   -2.7000    0.0000 O   0  0
   31.2600   -5.1750    0.0000 P   0  0
   32.0850   -5.1750    0.0000 O   0  0
   30.4350   -5.1750    0.0000 O   0  0
   31.2600   -6.0000    0.0000 O   0  0
   30.5460   -6.4130    0.0000 C   0  0
   30.5460   -7.2380    0.0000 C   0  0
   29.8320   -7.6500    0.0000 N   0  0
   25.5450   -6.8250    0.0000 C   0  0
   24.8300   -6.4130    0.0000 C   0  0
   24.8300   -5.5880    0.0000 C   0  0
   24.1160   -5.1750    0.0000 C   0  0
   24.1160   -4.3500    0.0000 C   0  0
   23.4010   -3.9380    0.0000 C   0  0
   23.4010   -3.1130    0.0000 C   0  0
   24.1160   -2.7000    0.0000 C   0  0
   24.8300   -3.1130    0.0000 C   0  0
   25.5450   -2.7000    0.0000 C   0  0
   26.2590   -3.1130    0.0000 C   0  0
   26.9740   -2.7000    0.0000 C   0  0
   27.6880   -3.1130    0.0000 C   0  0
   28.4030   -2.7000    0.0000 C   0  0
   29.1170   -3.1130    0.0000 C   0  0
   29.8320   -2.7000    0.0000 C   0  0
   29.8320   -1.8750    0.0000 O   0  0
   41.2630    2.2500    0.0000 C   0  0
   41.9780    1.8370    0.0000 C   0  0
   41.9780    1.0120    0.0000 C   0  0
   42.6920    0.6000    0.0000 C   0  0
   42.6920   -0.2250    0.0000 C   0  0
   43.4060   -0.6380    0.0000 C   0  0
   43.4060   -1.4630    0.0000 C   0  0
   44.1210   -1.8750    0.0000 C   0  0
   44.1210   -2.7000    0.0000 C   0  0
   43.4060   -3.1130    0.0000 C   0  0
   42.6920   -2.7000    0.0000 C   0  0
   41.9780   -3.1130    0.0000 C   0  0
   41.2630   -2.7000    0.0000 C   0  0
   40.5490   -3.1130    0.0000 C   0  0
   39.8340   -2.7000    0.0000 C   0  0
   39.1200   -3.1130    0.0000 C   0  0
   38.4050   -2.7000    0.0000 C   0  0
   37.6910   -3.1130    0.0000 C   0  0
   36.9760   -2.7000    0.0000 C   0  0
   36.2620   -3.1130    0.0000 C   0  0
   35.5470   -2.7000    0.0000 C   0  0
   34.8330   -3.1130    0.0000 C   0  0
   34.1180   -2.7000    0.0000 C   0  0
   33.4040   -3.1130    0.0000 C   0  0
   33.4040   -3.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(16:1(9Z)/24:1(15Z))

> <Source_Id>
HMDB08981

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15654

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   21.4340   -7.4180    0.0000 C   0  0
   20.6920   -7.7780    0.0000 C   0  0  1  0  0  0
   20.0090   -7.3150    0.0000 C   0  0
   22.1170   -7.8810    0.0000 O   0  0
   19.2660   -7.6750    0.0000 O   0  0
   20.6320   -8.6010    0.0000 O   0  0
   22.8590   -7.5210    0.0000 P   0  0
   23.2190   -8.2630    0.0000 O   0  0
   22.4990   -6.7790    0.0000 O   0  0
   23.6020   -7.1610    0.0000 O   0  0
   24.2840   -7.6240    0.0000 C   0  0
   25.0270   -7.2640    0.0000 C   0  0
   25.7100   -7.7270    0.0000 N   0  0
   14.0110  -11.0180    0.0000 C   0  0
   13.3280  -10.5550    0.0000 C   0  0
   13.3870   -9.7330    0.0000 C   0  0
   12.7040   -9.2700    0.0000 C   0  0
   12.7640   -8.4470    0.0000 C   0  0
   12.0810   -7.9840    0.0000 C   0  0
   12.1400   -7.1610    0.0000 C   0  0
   12.8830   -6.8010    0.0000 C   0  0
   13.5660   -7.2640    0.0000 C   0  0
   14.3080   -6.9040    0.0000 C   0  0
   14.9910   -7.3670    0.0000 C   0  0
   15.7330   -7.0070    0.0000 C   0  0
   16.4160   -7.4700    0.0000 C   0  0
   17.1580   -7.1100    0.0000 C   0  0
   17.8410   -7.5730    0.0000 C   0  0
   18.5840   -7.2130    0.0000 C   0  0
   18.6430   -6.3900    0.0000 O   0  0
   19.8900   -8.9610    0.0000 C   0  0
   19.8310   -9.7840    0.0000 C   0  0
   20.5140  -10.2470    0.0000 C   0  0
   20.4540  -11.0700    0.0000 C   0  0
   21.1370  -11.5330    0.0000 C   0  0
   21.0780  -12.3550    0.0000 C   0  0
   21.7610  -12.8180    0.0000 C   0  0
   21.7010  -13.6410    0.0000 C   0  0
   22.3840  -14.1040    0.0000 C   0  0
   22.3250  -14.9270    0.0000 C   0  0
   23.0080  -15.3900    0.0000 C   0  0
   22.9480  -16.2130    0.0000 C   0  0
   23.6310  -16.6760    0.0000 C   0  0
   23.5720  -17.4980    0.0000 C   0  0
   24.2550  -17.9610    0.0000 C   0  0
   24.1960  -18.7840    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
PE(16:1(9Z)/dm16:0)

> <Source_Id>
HMDB08982

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15655

> <Molecular_Formula>
C37H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.504641

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   20.6730   -7.2440    0.0000 C   0  0
   19.9310   -7.6040    0.0000 C   0  0  1  0  0  0
   19.2480   -7.1410    0.0000 C   0  0
   21.3560   -7.7070    0.0000 O   0  0
   18.5060   -7.5010    0.0000 O   0  0
   19.8720   -8.4270    0.0000 O   0  0
   22.0990   -7.3470    0.0000 P   0  0
   22.4590   -8.0890    0.0000 O   0  0
   21.7390   -6.6050    0.0000 O   0  0
   22.8410   -6.9870    0.0000 O   0  0
   23.5240   -7.4500    0.0000 C   0  0
   24.2660   -7.0900    0.0000 C   0  0
   24.9490   -7.5530    0.0000 N   0  0
   13.2500  -10.8440    0.0000 C   0  0
   12.5670  -10.3810    0.0000 C   0  0
   12.6270   -9.5580    0.0000 C   0  0
   11.9440   -9.0960    0.0000 C   0  0
   12.0030   -8.2730    0.0000 C   0  0
   11.3200   -7.8100    0.0000 C   0  0
   11.3800   -6.9870    0.0000 C   0  0
   12.1220   -6.6270    0.0000 C   0  0
   12.8050   -7.0900    0.0000 C   0  0
   13.5470   -6.7300    0.0000 C   0  0
   14.2300   -7.1930    0.0000 C   0  0
   14.9720   -6.8330    0.0000 C   0  0
   15.6550   -7.2960    0.0000 C   0  0
   16.3980   -6.9360    0.0000 C   0  0
   17.0810   -7.3980    0.0000 C   0  0
   17.8230   -7.0380    0.0000 C   0  0
   17.8820   -6.2160    0.0000 O   0  0
   19.1290   -8.7870    0.0000 C   0  0
   19.0700   -9.6100    0.0000 C   0  0
   19.7530  -10.0730    0.0000 C   0  0
   19.6940  -10.8960    0.0000 C   0  0
   20.3760  -11.3580    0.0000 C   0  0
   20.3170  -12.1810    0.0000 C   0  0
   21.0000  -12.6440    0.0000 C   0  0
   20.9410  -13.4670    0.0000 C   0  0
   21.6240  -13.9300    0.0000 C   0  0
   21.5640  -14.7530    0.0000 C   0  0
   22.2470  -15.2160    0.0000 C   0  0
   22.1880  -16.0380    0.0000 C   0  0
   22.8710  -16.5010    0.0000 C   0  0
   22.8110  -17.3240    0.0000 C   0  0
   23.4940  -17.7870    0.0000 C   0  0
   23.4350  -18.6100    0.0000 C   0  0
   24.1180  -19.0730    0.0000 C   0  0
   24.0580  -19.8960    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(16:1(9Z)/dm18:0)

> <Source_Id>
HMDB08983

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15656

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.2040   -8.5920    0.0000 C   0  0
   20.4620   -8.9520    0.0000 C   0  0  1  0  0  0
   19.7780   -8.4890    0.0000 C   0  0
   21.8870   -9.0550    0.0000 O   0  0
   19.0360   -8.8490    0.0000 O   0  0
   20.4020   -9.7750    0.0000 O   0  0
   22.6290   -8.6950    0.0000 P   0  0
   22.9890   -9.4370    0.0000 O   0  0
   22.2690   -7.9520    0.0000 O   0  0
   23.3710   -8.3350    0.0000 O   0  0
   24.0540   -8.7980    0.0000 C   0  0
   24.7960   -8.4380    0.0000 C   0  0
   25.4800   -8.9000    0.0000 N   0  0
   13.7810  -12.1920    0.0000 C   0  0
   13.0980  -11.7290    0.0000 C   0  0
   13.1570  -10.9060    0.0000 C   0  0
   12.4740  -10.4430    0.0000 C   0  0
   12.5340   -9.6200    0.0000 C   0  0
   11.8510   -9.1580    0.0000 C   0  0
   11.9100   -8.3350    0.0000 C   0  0
   12.6520   -7.9750    0.0000 C   0  0
   13.3350   -8.4380    0.0000 C   0  0
   14.0780   -8.0780    0.0000 C   0  0
   14.7600   -8.5400    0.0000 C   0  0
   15.5030   -8.1800    0.0000 C   0  0
   16.1860   -8.6430    0.0000 C   0  0
   16.9280   -8.2830    0.0000 C   0  0
   17.6110   -8.7460    0.0000 C   0  0
   18.3530   -8.3860    0.0000 C   0  0
   18.4130   -7.5630    0.0000 O   0  0
   19.6600  -10.1350    0.0000 C   0  0
   19.6000  -10.9580    0.0000 C   0  0
   20.2830  -11.4200    0.0000 C   0  0
   21.0260  -11.0600    0.0000 C   0  0
   21.7080  -11.5230    0.0000 C   0  0
   22.4510  -11.1630    0.0000 C   0  0
   23.1340  -11.6260    0.0000 C   0  0
   23.8760  -11.2660    0.0000 C   0  0
   24.5590  -11.7290    0.0000 C   0  0
   25.3010  -11.3690    0.0000 C   0  0
   25.9840  -11.8320    0.0000 C   0  0
   25.9250  -12.6550    0.0000 C   0  0
   25.1820  -13.0150    0.0000 C   0  0
   24.5000  -12.5520    0.0000 C   0  0
   23.7570  -12.9120    0.0000 C   0  0
   23.0740  -12.4490    0.0000 C   0  0
   22.3320  -12.8090    0.0000 C   0  0
   21.6490  -12.3460    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(16:1(9Z)/dm18:1(11Z))

> <Source_Id>
HMDB08984

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15657

> <Molecular_Formula>
C39H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.520291

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.5830   -8.3150    0.0000 C   0  0
   20.8400   -8.6750    0.0000 C   0  0  1  0  0  0
   20.1570   -8.2120    0.0000 C   0  0
   22.2660   -8.7780    0.0000 O   0  0
   19.4150   -8.5720    0.0000 O   0  0
   20.7810   -9.4980    0.0000 O   0  0
   23.0080   -8.4180    0.0000 P   0  0
   23.3680   -9.1600    0.0000 O   0  0
   22.6480   -7.6750    0.0000 O   0  0
   23.7500   -8.0580    0.0000 O   0  0
   24.4330   -8.5200    0.0000 C   0  0
   25.1750   -8.1610    0.0000 C   0  0
   25.8580   -8.6230    0.0000 N   0  0
   14.1600  -11.9150    0.0000 C   0  0
   13.4770  -11.4520    0.0000 C   0  0
   13.5360  -10.6290    0.0000 C   0  0
   12.8530  -10.1660    0.0000 C   0  0
   12.9120   -9.3430    0.0000 C   0  0
   12.2300   -8.8800    0.0000 C   0  0
   12.2890   -8.0580    0.0000 C   0  0
   13.0310   -7.6980    0.0000 C   0  0
   13.7140   -8.1610    0.0000 C   0  0
   14.4560   -7.8000    0.0000 C   0  0
   15.1390   -8.2630    0.0000 C   0  0
   15.8820   -7.9030    0.0000 C   0  0
   16.5650   -8.3660    0.0000 C   0  0
   17.3070   -8.0060    0.0000 C   0  0
   17.9900   -8.4690    0.0000 C   0  0
   18.7320   -8.1090    0.0000 C   0  0
   18.7920   -7.2860    0.0000 O   0  0
   20.0390   -9.8580    0.0000 C   0  0
   19.9790  -10.6800    0.0000 C   0  0
   20.6620  -11.1430    0.0000 C   0  0
   21.4040  -10.7830    0.0000 C   0  0
   22.0870  -11.2460    0.0000 C   0  0
   22.8300  -10.8860    0.0000 C   0  0
   23.5130  -11.3490    0.0000 C   0  0
   24.2550  -10.9890    0.0000 C   0  0
   24.9380  -11.4520    0.0000 C   0  0
   24.8780  -12.2750    0.0000 C   0  0
   24.1360  -12.6350    0.0000 C   0  0
   23.4530  -12.1720    0.0000 C   0  0
   22.7110  -12.5320    0.0000 C   0  0
   22.0280  -12.0690    0.0000 C   0  0
   21.2860  -12.4290    0.0000 C   0  0
   20.6030  -11.9660    0.0000 C   0  0
   19.8600  -12.3260    0.0000 C   0  0
   19.1780  -11.8630    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(16:1(9Z)/dm18:1(9Z))

> <Source_Id>
HMDB08985

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(16:1(9Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15658

> <Molecular_Formula>
C39H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.520291

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   16.1730    0.2940    0.0000 C   0  0
   16.1730   -0.5320    0.0000 C   0  0  1  0  0  0
   15.4590   -0.9440    0.0000 C   0  0
   16.8880    0.7060    0.0000 O   0  0
   14.7440   -0.5320    0.0000 O   0  0
   16.8880   -0.9440    0.0000 O   0  0
   16.8880    1.5310    0.0000 P   0  0
   16.0630    1.5310    0.0000 O   0  0
   17.7130    1.5310    0.0000 O   0  0
   16.8880    2.3560    0.0000 O   0  0
   17.6020    2.7680    0.0000 C   0  0
   17.6020    3.5940    0.0000 C   0  0
   18.3170    4.0060    0.0000 N   0  0
   26.8900   -0.9440    0.0000 C   0  0
   26.1760   -0.5320    0.0000 C   0  0
   25.4610   -0.9440    0.0000 C   0  0
   24.7470   -0.5320    0.0000 C   0  0
   24.0320   -0.9440    0.0000 C   0  0
   23.3180   -0.5320    0.0000 C   0  0
   22.6040   -0.9440    0.0000 C   0  0
   21.8890   -0.5320    0.0000 C   0  0
   21.1740   -0.9440    0.0000 C   0  0
   20.4600   -0.5320    0.0000 C   0  0
   19.7460   -0.9440    0.0000 C   0  0
   19.0310   -0.5320    0.0000 C   0  0
   18.3170   -0.9440    0.0000 C   0  0
   17.6020   -0.5320    0.0000 C   0  0
   17.6020    0.2940    0.0000 O   0  0
    1.8840   -0.5320    0.0000 C   0  0
    2.5980   -0.9440    0.0000 C   0  0
    3.3130   -0.5320    0.0000 C   0  0
    4.0270   -0.9440    0.0000 C   0  0
    4.7420   -0.5320    0.0000 C   0  0
    5.4560   -0.9440    0.0000 C   0  0
    6.1710   -0.5320    0.0000 C   0  0
    6.8850   -0.9440    0.0000 C   0  0
    7.6000   -0.5320    0.0000 C   0  0
    8.3140   -0.9440    0.0000 C   0  0
    9.0280   -0.5320    0.0000 C   0  0
    9.7430   -0.9440    0.0000 C   0  0
   10.4570   -0.5320    0.0000 C   0  0
   11.1720   -0.9440    0.0000 C   0  0
   11.8860   -0.5320    0.0000 C   0  0
   12.6010   -0.9440    0.0000 C   0  0
   13.3150   -0.5320    0.0000 C   0  0
   14.0300   -0.9440    0.0000 C   0  0
   14.0300   -1.7690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 46  1  0
  6 27  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:0/14:0)

> <Source_Id>
HMDB08986

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15659

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   37.6850   -1.9260    0.0000 C   0  0
   37.6850   -1.1020    0.0000 C   0  0  1  0  0  0
   36.9700   -0.6890    0.0000 C   0  0
   36.9700   -2.3390    0.0000 O   0  0
   36.2560   -1.1020    0.0000 O   0  0
   38.3990   -0.6890    0.0000 O   0  0
   36.9700   -3.1640    0.0000 P   0  0
   37.7950   -3.1640    0.0000 O   0  0
   36.1450   -3.1640    0.0000 O   0  0
   36.9700   -3.9890    0.0000 O   0  0
   36.2560   -4.4020    0.0000 C   0  0
   36.2560   -5.2260    0.0000 C   0  0
   35.5410   -5.6390    0.0000 N   0  0
   23.3950   -1.1020    0.0000 C   0  0
   24.1100   -0.6890    0.0000 C   0  0
   24.8240   -1.1020    0.0000 C   0  0
   25.5390   -0.6890    0.0000 C   0  0
   26.2530   -1.1020    0.0000 C   0  0
   26.9680   -0.6890    0.0000 C   0  0
   27.6820   -1.1020    0.0000 C   0  0
   28.3960   -0.6890    0.0000 C   0  0
   29.1110   -1.1020    0.0000 C   0  0
   29.8250   -0.6890    0.0000 C   0  0
   30.5400   -1.1020    0.0000 C   0  0
   31.2540   -0.6890    0.0000 C   0  0
   31.9690   -1.1020    0.0000 C   0  0
   32.6830   -0.6890    0.0000 C   0  0
   33.3980   -1.1020    0.0000 C   0  0
   34.1120   -0.6890    0.0000 C   0  0
   34.8270   -1.1020    0.0000 C   0  0
   35.5410   -0.6890    0.0000 C   0  0
   35.5410    0.1360    0.0000 O   0  0
   44.1150    1.7860    0.0000 C   0  0
   44.8290    1.3740    0.0000 C   0  0
   44.8290    0.5480    0.0000 C   0  0
   45.5440    0.1360    0.0000 C   0  0
   45.5440   -0.6890    0.0000 C   0  0
   44.8290   -1.1020    0.0000 C   0  0
   44.1150   -0.6890    0.0000 C   0  0
   43.4000   -1.1020    0.0000 C   0  0
   42.6860   -0.6890    0.0000 C   0  0
   41.9710   -1.1020    0.0000 C   0  0
   41.2570   -0.6890    0.0000 C   0  0
   40.5420   -1.1020    0.0000 C   0  0
   39.8280   -0.6890    0.0000 C   0  0
   39.1140   -1.1020    0.0000 C   0  0
   39.1140   -1.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:0/14:1(9Z))

> <Source_Id>
HMDB08987

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15660

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   38.0300   -1.8310    0.0000 C   0  0
   38.0300   -1.0060    0.0000 C   0  0  1  0  0  0
   37.3160   -0.5930    0.0000 C   0  0
   37.3160   -2.2430    0.0000 O   0  0
   36.6020   -1.0060    0.0000 O   0  0
   38.7450   -0.5930    0.0000 O   0  0
   37.3160   -3.0680    0.0000 P   0  0
   38.1410   -3.0680    0.0000 O   0  0
   36.4910   -3.0680    0.0000 O   0  0
   37.3160   -3.8930    0.0000 O   0  0
   36.6020   -4.3060    0.0000 C   0  0
   36.6020   -5.1310    0.0000 C   0  0
   35.8870   -5.5430    0.0000 N   0  0
   23.7410   -1.0060    0.0000 C   0  0
   24.4560   -0.5930    0.0000 C   0  0
   25.1700   -1.0060    0.0000 C   0  0
   25.8840   -0.5930    0.0000 C   0  0
   26.5990   -1.0060    0.0000 C   0  0
   27.3140   -0.5930    0.0000 C   0  0
   28.0280   -1.0060    0.0000 C   0  0
   28.7420   -0.5930    0.0000 C   0  0
   29.4570   -1.0060    0.0000 C   0  0
   30.1710   -0.5930    0.0000 C   0  0
   30.8860   -1.0060    0.0000 C   0  0
   31.6000   -0.5930    0.0000 C   0  0
   32.3150   -1.0060    0.0000 C   0  0
   33.0290   -0.5930    0.0000 C   0  0
   33.7440   -1.0060    0.0000 C   0  0
   34.4580   -0.5930    0.0000 C   0  0
   35.1730   -1.0060    0.0000 C   0  0
   35.8870   -0.5930    0.0000 C   0  0
   35.8870    0.2320    0.0000 O   0  0
   49.4620   -1.0060    0.0000 C   0  0
   48.7480   -0.5930    0.0000 C   0  0
   48.0330   -1.0060    0.0000 C   0  0
   47.3190   -0.5930    0.0000 C   0  0
   46.6040   -1.0060    0.0000 C   0  0
   45.8900   -0.5930    0.0000 C   0  0
   45.1750   -1.0060    0.0000 C   0  0
   44.4610   -0.5930    0.0000 C   0  0
   43.7460   -1.0060    0.0000 C   0  0
   43.0320   -0.5930    0.0000 C   0  0
   42.3170   -1.0060    0.0000 C   0  0
   41.6030   -0.5930    0.0000 C   0  0
   40.8880   -1.0060    0.0000 C   0  0
   40.1740   -0.5930    0.0000 C   0  0
   39.4600   -1.0060    0.0000 C   0  0
   39.4600   -1.8310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:0/15:0)

> <Source_Id>
HMDB08988

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
15661

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   36.8630  -11.1800    0.0000 C   0  0
   36.8630  -12.0050    0.0000 C   0  0  1  0  0  0
   36.1490  -12.4170    0.0000 C   0  0
   37.5780  -10.7670    0.0000 O   0  0
   35.4340  -12.0050    0.0000 O   0  0
   37.5780  -12.4170    0.0000 O   0  0
   37.5780   -9.9420    0.0000 P   0  0
   36.7530   -9.9420    0.0000 O   0  0
   38.4030   -9.9420    0.0000 O   0  0
   37.5780   -9.1170    0.0000 O   0  0
   38.2920   -8.7050    0.0000 C   0  0
   38.2920   -7.8800    0.0000 C   0  0
   39.0070   -7.4670    0.0000 N   0  0
   22.5740  -12.0050    0.0000 C   0  0
   23.2880  -12.4170    0.0000 C   0  0
   24.0030  -12.0050    0.0000 C   0  0
   24.7170  -12.4170    0.0000 C   0  0
   25.4320  -12.0050    0.0000 C   0  0
   26.1460  -12.4170    0.0000 C   0  0
   26.8610  -12.0050    0.0000 C   0  0
   27.5750  -12.4170    0.0000 C   0  0
   28.2900  -12.0050    0.0000 C   0  0
   29.0040  -12.4170    0.0000 C   0  0
   29.7180  -12.0050    0.0000 C   0  0
   30.4330  -12.4170    0.0000 C   0  0
   31.1470  -12.0050    0.0000 C   0  0
   31.8620  -12.4170    0.0000 C   0  0
   32.5760  -12.0050    0.0000 C   0  0
   33.2910  -12.4170    0.0000 C   0  0
   34.0050  -12.0050    0.0000 C   0  0
   34.7200  -12.4170    0.0000 C   0  0
   34.7200  -13.2420    0.0000 O   0  0
   49.0090  -12.4170    0.0000 C   0  0
   48.2950  -12.0050    0.0000 C   0  0
   47.5800  -12.4170    0.0000 C   0  0
   46.8660  -12.0050    0.0000 C   0  0
   46.1510  -12.4170    0.0000 C   0  0
   45.4370  -12.0050    0.0000 C   0  0
   44.7220  -12.4170    0.0000 C   0  0
   44.0080  -12.0050    0.0000 C   0  0
   43.2940  -12.4170    0.0000 C   0  0
   42.5790  -12.0050    0.0000 C   0  0
   41.8640  -12.4170    0.0000 C   0  0
   41.1500  -12.0050    0.0000 C   0  0
   40.4360  -12.4170    0.0000 C   0  0
   39.7210  -12.0050    0.0000 C   0  0
   39.0070  -12.4170    0.0000 C   0  0
   38.2920  -12.0050    0.0000 C   0  0
   38.2920  -11.1800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:0/16:0)

> <Source_Id>
HMDB08989

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
15662

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   37.5860   -1.6620    0.0000 C   0  0
   37.5860   -0.8370    0.0000 C   0  0  1  0  0  0
   36.8720   -0.4240    0.0000 C   0  0
   36.8720   -2.0740    0.0000 O   0  0
   36.1570   -0.8370    0.0000 O   0  0
   38.3000   -0.4240    0.0000 O   0  0
   36.8720   -2.8990    0.0000 P   0  0
   37.6960   -2.8990    0.0000 O   0  0
   36.0460   -2.8990    0.0000 O   0  0
   36.8720   -3.7240    0.0000 O   0  0
   36.1570   -4.1370    0.0000 C   0  0
   36.1570   -4.9620    0.0000 C   0  0
   35.4420   -5.3740    0.0000 N   0  0
   23.2960   -0.8370    0.0000 C   0  0
   24.0110   -0.4240    0.0000 C   0  0
   24.7260   -0.8370    0.0000 C   0  0
   25.4400   -0.4240    0.0000 C   0  0
   26.1540   -0.8370    0.0000 C   0  0
   26.8690   -0.4240    0.0000 C   0  0
   27.5830   -0.8370    0.0000 C   0  0
   28.2980   -0.4240    0.0000 C   0  0
   29.0120   -0.8370    0.0000 C   0  0
   29.7270   -0.4240    0.0000 C   0  0
   30.4410   -0.8370    0.0000 C   0  0
   31.1560   -0.4240    0.0000 C   0  0
   31.8700   -0.8370    0.0000 C   0  0
   32.5850   -0.4240    0.0000 C   0  0
   33.2990   -0.8370    0.0000 C   0  0
   34.0140   -0.4240    0.0000 C   0  0
   34.7280   -0.8370    0.0000 C   0  0
   35.4420   -0.4240    0.0000 C   0  0
   35.4420    0.4010    0.0000 O   0  0
   43.3020    3.2880    0.0000 C   0  0
   44.0160    2.8760    0.0000 C   0  0
   44.0160    2.0510    0.0000 C   0  0
   44.7310    1.6380    0.0000 C   0  0
   44.7310    0.8130    0.0000 C   0  0
   45.4450    0.4010    0.0000 C   0  0
   45.4450   -0.4240    0.0000 C   0  0
   44.7310   -0.8370    0.0000 C   0  0
   44.0160   -0.4240    0.0000 C   0  0
   43.3020   -0.8370    0.0000 C   0  0
   42.5870   -0.4240    0.0000 C   0  0
   41.8730   -0.8370    0.0000 C   0  0
   41.1580   -0.4240    0.0000 C   0  0
   40.4440   -0.8370    0.0000 C   0  0
   39.7290   -0.4240    0.0000 C   0  0
   39.0150   -0.8370    0.0000 C   0  0
   39.0150   -1.6620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:0/16:1(9Z))

> <Source_Id>
HMDB08990

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15663

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   36.9950  -11.4930    0.0000 C   0  0
   36.9950  -12.3180    0.0000 C   0  0  1  0  0  0
   36.2810  -12.7300    0.0000 C   0  0
   37.7100  -11.0800    0.0000 O   0  0
   35.5660  -12.3180    0.0000 O   0  0
   37.7100  -12.7300    0.0000 O   0  0
   37.7100  -10.2550    0.0000 P   0  0
   36.8850  -10.2550    0.0000 O   0  0
   38.5350  -10.2550    0.0000 O   0  0
   37.7100   -9.4300    0.0000 O   0  0
   38.4240   -9.0180    0.0000 C   0  0
   38.4240   -8.1930    0.0000 C   0  0
   39.1390   -7.7800    0.0000 N   0  0
   22.7060  -12.3180    0.0000 C   0  0
   23.4200  -12.7300    0.0000 C   0  0
   24.1350  -12.3180    0.0000 C   0  0
   24.8490  -12.7300    0.0000 C   0  0
   25.5640  -12.3180    0.0000 C   0  0
   26.2780  -12.7300    0.0000 C   0  0
   26.9920  -12.3180    0.0000 C   0  0
   27.7070  -12.7300    0.0000 C   0  0
   28.4220  -12.3180    0.0000 C   0  0
   29.1360  -12.7300    0.0000 C   0  0
   29.8500  -12.3180    0.0000 C   0  0
   30.5650  -12.7300    0.0000 C   0  0
   31.2790  -12.3180    0.0000 C   0  0
   31.9940  -12.7300    0.0000 C   0  0
   32.7080  -12.3180    0.0000 C   0  0
   33.4230  -12.7300    0.0000 C   0  0
   34.1370  -12.3180    0.0000 C   0  0
   34.8520  -12.7300    0.0000 C   0  0
   34.8520  -13.5550    0.0000 O   0  0
   50.5700  -12.7300    0.0000 C   0  0
   49.8560  -12.3180    0.0000 C   0  0
   49.1410  -12.7300    0.0000 C   0  0
   48.4270  -12.3180    0.0000 C   0  0
   47.7120  -12.7300    0.0000 C   0  0
   46.9980  -12.3180    0.0000 C   0  0
   46.2830  -12.7300    0.0000 C   0  0
   45.5690  -12.3180    0.0000 C   0  0
   44.8540  -12.7300    0.0000 C   0  0
   44.1400  -12.3180    0.0000 C   0  0
   43.4250  -12.7300    0.0000 C   0  0
   42.7110  -12.3180    0.0000 C   0  0
   41.9960  -12.7300    0.0000 C   0  0
   41.2820  -12.3180    0.0000 C   0  0
   40.5680  -12.7300    0.0000 C   0  0
   39.8530  -12.3180    0.0000 C   0  0
   39.1390  -12.7300    0.0000 C   0  0
   38.4240  -12.3180    0.0000 C   0  0
   38.4240  -11.4930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:0)
LMGP02010097

> <Source_Id>
HMDB08991
LMGP02010097

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
15664

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   37.7490   -1.4030    0.0000 C   0  0
   37.7490   -0.5780    0.0000 C   0  0  1  0  0  0
   37.0350   -0.1660    0.0000 C   0  0
   37.0350   -1.8160    0.0000 O   0  0
   36.3200   -0.5780    0.0000 O   0  0
   38.4640   -0.1660    0.0000 O   0  0
   37.0350   -2.6410    0.0000 P   0  0
   37.8600   -2.6410    0.0000 O   0  0
   36.2100   -2.6410    0.0000 O   0  0
   37.0350   -3.4660    0.0000 O   0  0
   36.3200   -3.8780    0.0000 C   0  0
   36.3200   -4.7030    0.0000 C   0  0
   35.6060   -5.1160    0.0000 N   0  0
   23.4600   -0.5780    0.0000 C   0  0
   24.1740   -0.1660    0.0000 C   0  0
   24.8890   -0.5780    0.0000 C   0  0
   25.6030   -0.1660    0.0000 C   0  0
   26.3180   -0.5780    0.0000 C   0  0
   27.0320   -0.1660    0.0000 C   0  0
   27.7470   -0.5780    0.0000 C   0  0
   28.4610   -0.1660    0.0000 C   0  0
   29.1760   -0.5780    0.0000 C   0  0
   29.8900   -0.1660    0.0000 C   0  0
   30.6050   -0.5780    0.0000 C   0  0
   31.3190   -0.1660    0.0000 C   0  0
   32.0330   -0.5780    0.0000 C   0  0
   32.7480   -0.1660    0.0000 C   0  0
   33.4620   -0.5780    0.0000 C   0  0
   34.1770   -0.1660    0.0000 C   0  0
   34.8910   -0.5780    0.0000 C   0  0
   35.6060   -0.1660    0.0000 C   0  0
   35.6060    0.6590    0.0000 O   0  0
   44.8940    3.5470    0.0000 C   0  0
   45.6080    3.1340    0.0000 C   0  0
   45.6080    2.3090    0.0000 C   0  0
   46.3230    1.8970    0.0000 C   0  0
   46.3230    1.0720    0.0000 C   0  0
   47.0370    0.6590    0.0000 C   0  0
   47.0370   -0.1660    0.0000 C   0  0
   46.3230   -0.5780    0.0000 C   0  0
   45.6080   -0.1660    0.0000 C   0  0
   44.8940   -0.5780    0.0000 C   0  0
   44.1800   -0.1660    0.0000 C   0  0
   43.4650   -0.5780    0.0000 C   0  0
   42.7510   -0.1660    0.0000 C   0  0
   42.0360   -0.5780    0.0000 C   0  0
   41.3220   -0.1660    0.0000 C   0  0
   40.6070   -0.5780    0.0000 C   0  0
   39.8930   -0.1660    0.0000 C   0  0
   39.1780   -0.5780    0.0000 C   0  0
   39.1780   -1.4030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:1(11Z))

> <Source_Id>
HMDB08992

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15665

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   37.3920   -1.3900    0.0000 C   0  0
   37.3920   -0.5650    0.0000 C   0  0  1  0  0  0
   36.6780   -0.1520    0.0000 C   0  0
   36.6780   -1.8020    0.0000 O   0  0
   35.9630   -0.5650    0.0000 O   0  0
   38.1070   -0.1520    0.0000 O   0  0
   36.6780   -2.6270    0.0000 P   0  0
   37.5030   -2.6270    0.0000 O   0  0
   35.8530   -2.6270    0.0000 O   0  0
   36.6780   -3.4520    0.0000 O   0  0
   35.9630   -3.8650    0.0000 C   0  0
   35.9630   -4.6900    0.0000 C   0  0
   35.2490   -5.1020    0.0000 N   0  0
   23.1030   -0.5650    0.0000 C   0  0
   23.8170   -0.1520    0.0000 C   0  0
   24.5320   -0.5650    0.0000 C   0  0
   25.2460   -0.1520    0.0000 C   0  0
   25.9610   -0.5650    0.0000 C   0  0
   26.6750   -0.1520    0.0000 C   0  0
   27.3900   -0.5650    0.0000 C   0  0
   28.1040   -0.1520    0.0000 C   0  0
   28.8190   -0.5650    0.0000 C   0  0
   29.5330   -0.1520    0.0000 C   0  0
   30.2480   -0.5650    0.0000 C   0  0
   30.9620   -0.1520    0.0000 C   0  0
   31.6760   -0.5650    0.0000 C   0  0
   32.3910   -0.1520    0.0000 C   0  0
   33.1060   -0.5650    0.0000 C   0  0
   33.8200   -0.1520    0.0000 C   0  0
   34.5340   -0.5650    0.0000 C   0  0
   35.2490   -0.1520    0.0000 C   0  0
   35.2490    0.6730    0.0000 O   0  0
   42.3940    4.7980    0.0000 C   0  0
   43.1080    4.3850    0.0000 C   0  0
   43.1080    3.5600    0.0000 C   0  0
   43.8220    3.1480    0.0000 C   0  0
   43.8220    2.3230    0.0000 C   0  0
   44.5370    1.9100    0.0000 C   0  0
   44.5370    1.0850    0.0000 C   0  0
   45.2520    0.6730    0.0000 C   0  0
   45.2520   -0.1520    0.0000 C   0  0
   44.5370   -0.5650    0.0000 C   0  0
   43.8220   -0.1520    0.0000 C   0  0
   43.1080   -0.5650    0.0000 C   0  0
   42.3940   -0.1520    0.0000 C   0  0
   41.6790   -0.5650    0.0000 C   0  0
   40.9650   -0.1520    0.0000 C   0  0
   40.2500   -0.5650    0.0000 C   0  0
   39.5360   -0.1520    0.0000 C   0  0
   38.8210   -0.5650    0.0000 C   0  0
   38.8210   -1.3900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:1(9Z))
LMGP02010036

> <Source_Id>
HMDB08993
LMGP02010036

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15666

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   37.5590   -1.4580    0.0000 C   0  0
   37.5590   -0.6330    0.0000 C   0  0  1  0  0  0
   36.8440   -0.2210    0.0000 C   0  0
   36.8440   -1.8710    0.0000 O   0  0
   36.1300   -0.6330    0.0000 O   0  0
   38.2730   -0.2210    0.0000 O   0  0
   36.8440   -2.6960    0.0000 P   0  0
   37.6690   -2.6960    0.0000 O   0  0
   36.0190   -2.6960    0.0000 O   0  0
   36.8440   -3.5210    0.0000 O   0  0
   36.1300   -3.9330    0.0000 C   0  0
   36.1300   -4.7580    0.0000 C   0  0
   35.4160   -5.1710    0.0000 N   0  0
   23.2700   -0.6330    0.0000 C   0  0
   23.9840   -0.2210    0.0000 C   0  0
   24.6980   -0.6330    0.0000 C   0  0
   25.4130   -0.2210    0.0000 C   0  0
   26.1270   -0.6330    0.0000 C   0  0
   26.8420   -0.2210    0.0000 C   0  0
   27.5560   -0.6330    0.0000 C   0  0
   28.2710   -0.2210    0.0000 C   0  0
   28.9850   -0.6330    0.0000 C   0  0
   29.7000   -0.2210    0.0000 C   0  0
   30.4140   -0.6330    0.0000 C   0  0
   31.1290   -0.2210    0.0000 C   0  0
   31.8430   -0.6330    0.0000 C   0  0
   32.5580   -0.2210    0.0000 C   0  0
   33.2720   -0.6330    0.0000 C   0  0
   33.9860   -0.2210    0.0000 C   0  0
   34.7010   -0.6330    0.0000 C   0  0
   35.4160   -0.2210    0.0000 C   0  0
   35.4160    0.6040    0.0000 O   0  0
   42.5600    2.2540    0.0000 C   0  0
   43.2750    1.8420    0.0000 C   0  0
   43.9890    2.2540    0.0000 C   0  0
   44.7040    1.8420    0.0000 C   0  0
   45.4180    2.2540    0.0000 C   0  0
   46.1320    1.8420    0.0000 C   0  0
   46.1320    1.0170    0.0000 C   0  0
   45.4180    0.6040    0.0000 C   0  0
   45.4180   -0.2210    0.0000 C   0  0
   44.7040   -0.6330    0.0000 C   0  0
   43.9890   -0.2210    0.0000 C   0  0
   43.2750   -0.6330    0.0000 C   0  0
   42.5600   -0.2210    0.0000 C   0  0
   41.8460   -0.6330    0.0000 C   0  0
   41.1310   -0.2210    0.0000 C   0  0
   40.4170   -0.6330    0.0000 C   0  0
   39.7020   -0.2210    0.0000 C   0  0
   38.9880   -0.6330    0.0000 C   0  0
   38.9880   -1.4580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:2(9Z,12Z))
LMGP02010044

> <Source_Id>
HMDB08994
LMGP02010044

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15667

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   36.3050  -10.5090    0.0000 C   0  0
   36.3050  -11.3340    0.0000 C   0  0  1  0  0  0
   35.5900  -11.7470    0.0000 C   0  0
   37.0200  -10.0970    0.0000 O   0  0
   34.8760  -11.3340    0.0000 O   0  0
   37.0200  -11.7470    0.0000 O   0  0
   37.0200   -9.2720    0.0000 P   0  0
   36.1940   -9.2720    0.0000 O   0  0
   37.8440   -9.2720    0.0000 O   0  0
   37.0200   -8.4470    0.0000 O   0  0
   37.7340   -8.0340    0.0000 C   0  0
   37.7340   -7.2090    0.0000 C   0  0
   38.4480   -6.7970    0.0000 N   0  0
   22.0160  -11.3340    0.0000 C   0  0
   22.7300  -11.7470    0.0000 C   0  0
   23.4440  -11.3340    0.0000 C   0  0
   24.1590  -11.7470    0.0000 C   0  0
   24.8740  -11.3340    0.0000 C   0  0
   25.5880  -11.7470    0.0000 C   0  0
   26.3020  -11.3340    0.0000 C   0  0
   27.0170  -11.7470    0.0000 C   0  0
   27.7310  -11.3340    0.0000 C   0  0
   28.4460  -11.7470    0.0000 C   0  0
   29.1600  -11.3340    0.0000 C   0  0
   29.8750  -11.7470    0.0000 C   0  0
   30.5890  -11.3340    0.0000 C   0  0
   31.3040  -11.7470    0.0000 C   0  0
   32.0180  -11.3340    0.0000 C   0  0
   32.7330  -11.7470    0.0000 C   0  0
   33.4470  -11.3340    0.0000 C   0  0
   34.1620  -11.7470    0.0000 C   0  0
   34.1620  -12.5720    0.0000 O   0  0
   39.1630  -10.5090    0.0000 C   0  0
   39.8770  -10.0970    0.0000 C   0  0
   39.8770   -9.2720    0.0000 C   0  0
   40.5920   -8.8590    0.0000 C   0  0
   40.5920   -8.0340    0.0000 C   0  0
   41.3060   -7.6220    0.0000 C   0  0
   42.0210   -8.0340    0.0000 C   0  0
   42.0210   -8.8590    0.0000 C   0  0
   42.7350   -9.2720    0.0000 C   0  0
   42.7350  -10.0970    0.0000 C   0  0
   42.0210  -10.5090    0.0000 C   0  0
   42.0210  -11.3340    0.0000 C   0  0
   41.3060  -11.7470    0.0000 C   0  0
   40.5920  -11.3340    0.0000 C   0  0
   39.8770  -11.7470    0.0000 C   0  0
   39.1630  -11.3340    0.0000 C   0  0
   38.4480  -11.7470    0.0000 C   0  0
   37.7340  -11.3340    0.0000 C   0  0
   37.7340  -10.5090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB08995

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15668

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   37.5590   -1.3560    0.0000 C   0  0
   37.5590   -0.5310    0.0000 C   0  0  1  0  0  0
   36.8440   -0.1190    0.0000 C   0  0
   36.8440   -1.7690    0.0000 O   0  0
   36.1300   -0.5310    0.0000 O   0  0
   38.2730   -0.1190    0.0000 O   0  0
   36.8440   -2.5940    0.0000 P   0  0
   37.6690   -2.5940    0.0000 O   0  0
   36.0190   -2.5940    0.0000 O   0  0
   36.8440   -3.4190    0.0000 O   0  0
   36.1300   -3.8310    0.0000 C   0  0
   36.1300   -4.6560    0.0000 C   0  0
   35.4160   -5.0690    0.0000 N   0  0
   23.2700   -0.5310    0.0000 C   0  0
   23.9840   -0.1190    0.0000 C   0  0
   24.6980   -0.5310    0.0000 C   0  0
   25.4130   -0.1190    0.0000 C   0  0
   26.1270   -0.5310    0.0000 C   0  0
   26.8420   -0.1190    0.0000 C   0  0
   27.5560   -0.5310    0.0000 C   0  0
   28.2710   -0.1190    0.0000 C   0  0
   28.9850   -0.5310    0.0000 C   0  0
   29.7000   -0.1190    0.0000 C   0  0
   30.4140   -0.5310    0.0000 C   0  0
   31.1290   -0.1190    0.0000 C   0  0
   31.8430   -0.5310    0.0000 C   0  0
   32.5580   -0.1190    0.0000 C   0  0
   33.2720   -0.5310    0.0000 C   0  0
   33.9860   -0.1190    0.0000 C   0  0
   34.7010   -0.5310    0.0000 C   0  0
   35.4160   -0.1190    0.0000 C   0  0
   35.4160    0.7060    0.0000 O   0  0
   43.2750    3.5940    0.0000 C   0  0
   43.9890    3.1810    0.0000 C   0  0
   44.7040    3.5940    0.0000 C   0  0
   45.4180    3.1810    0.0000 C   0  0
   45.4180    2.3560    0.0000 C   0  0
   46.1320    1.9440    0.0000 C   0  0
   46.1320    1.1190    0.0000 C   0  0
   45.4180    0.7060    0.0000 C   0  0
   45.4180   -0.1190    0.0000 C   0  0
   44.7040   -0.5310    0.0000 C   0  0
   43.9890   -0.1190    0.0000 C   0  0
   43.2750   -0.5310    0.0000 C   0  0
   42.5600   -0.1190    0.0000 C   0  0
   41.8460   -0.5310    0.0000 C   0  0
   41.1310   -0.1190    0.0000 C   0  0
   40.4170   -0.5310    0.0000 C   0  0
   39.7020   -0.1190    0.0000 C   0  0
   38.9880   -0.5310    0.0000 C   0  0
   38.9880   -1.3560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB08996

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15669

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   36.3050  -10.3910    0.0000 C   0  0
   36.3050  -11.2160    0.0000 C   0  0  1  0  0  0
   35.5900  -11.6290    0.0000 C   0  0
   37.0200   -9.9790    0.0000 O   0  0
   34.8760  -11.2160    0.0000 O   0  0
   37.0200  -11.6290    0.0000 O   0  0
   37.0200   -9.1540    0.0000 P   0  0
   36.1940   -9.1540    0.0000 O   0  0
   37.8440   -9.1540    0.0000 O   0  0
   37.0200   -8.3290    0.0000 O   0  0
   37.7340   -7.9160    0.0000 C   0  0
   37.7340   -7.0910    0.0000 C   0  0
   38.4480   -6.6790    0.0000 N   0  0
   22.0160  -11.2160    0.0000 C   0  0
   22.7300  -11.6290    0.0000 C   0  0
   23.4440  -11.2160    0.0000 C   0  0
   24.1590  -11.6290    0.0000 C   0  0
   24.8740  -11.2160    0.0000 C   0  0
   25.5880  -11.6290    0.0000 C   0  0
   26.3020  -11.2160    0.0000 C   0  0
   27.0170  -11.6290    0.0000 C   0  0
   27.7310  -11.2160    0.0000 C   0  0
   28.4460  -11.6290    0.0000 C   0  0
   29.1600  -11.2160    0.0000 C   0  0
   29.8750  -11.6290    0.0000 C   0  0
   30.5890  -11.2160    0.0000 C   0  0
   31.3040  -11.6290    0.0000 C   0  0
   32.0180  -11.2160    0.0000 C   0  0
   32.7330  -11.6290    0.0000 C   0  0
   33.4470  -11.2160    0.0000 C   0  0
   34.1620  -11.6290    0.0000 C   0  0
   34.1620  -12.4540    0.0000 O   0  0
   38.4480   -9.1540    0.0000 C   0  0
   39.1630   -8.7410    0.0000 C   0  0
   39.1630   -7.9160    0.0000 C   0  0
   39.8770   -7.5040    0.0000 C   0  0
   40.5920   -7.9160    0.0000 C   0  0
   41.3060   -7.5040    0.0000 C   0  0
   42.0210   -7.9160    0.0000 C   0  0
   42.0210   -8.7410    0.0000 C   0  0
   42.7350   -9.1540    0.0000 C   0  0
   42.7350   -9.9790    0.0000 C   0  0
   42.0210  -10.3910    0.0000 C   0  0
   42.0210  -11.2160    0.0000 C   0  0
   41.3060  -11.6290    0.0000 C   0  0
   40.5920  -11.2160    0.0000 C   0  0
   39.8770  -11.6290    0.0000 C   0  0
   39.1630  -11.2160    0.0000 C   0  0
   38.4480  -11.6290    0.0000 C   0  0
   37.7340  -11.2160    0.0000 C   0  0
   37.7340  -10.3910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB08997

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15670

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   37.1100  -11.8090    0.0000 C   0  0
   37.1100  -12.6340    0.0000 C   0  0  1  0  0  0
   36.3960  -13.0470    0.0000 C   0  0
   37.8250  -11.3970    0.0000 O   0  0
   35.6810  -12.6340    0.0000 O   0  0
   37.8250  -13.0470    0.0000 O   0  0
   37.8250  -10.5720    0.0000 P   0  0
   37.0000  -10.5720    0.0000 O   0  0
   38.6500  -10.5720    0.0000 O   0  0
   37.8250   -9.7470    0.0000 O   0  0
   38.5390   -9.3340    0.0000 C   0  0
   38.5390   -8.5090    0.0000 C   0  0
   39.2540   -8.0970    0.0000 N   0  0
   22.8210  -12.6340    0.0000 C   0  0
   23.5350  -13.0470    0.0000 C   0  0
   24.2500  -12.6340    0.0000 C   0  0
   24.9640  -13.0470    0.0000 C   0  0
   25.6790  -12.6340    0.0000 C   0  0
   26.3930  -13.0470    0.0000 C   0  0
   27.1080  -12.6340    0.0000 C   0  0
   27.8220  -13.0470    0.0000 C   0  0
   28.5370  -12.6340    0.0000 C   0  0
   29.2510  -13.0470    0.0000 C   0  0
   29.9660  -12.6340    0.0000 C   0  0
   30.6800  -13.0470    0.0000 C   0  0
   31.3940  -12.6340    0.0000 C   0  0
   32.1090  -13.0470    0.0000 C   0  0
   32.8230  -12.6340    0.0000 C   0  0
   33.5380  -13.0470    0.0000 C   0  0
   34.2520  -12.6340    0.0000 C   0  0
   34.9670  -13.0470    0.0000 C   0  0
   34.9670  -13.8720    0.0000 O   0  0
   52.1140  -13.0470    0.0000 C   0  0
   51.4000  -12.6340    0.0000 C   0  0
   50.6850  -13.0470    0.0000 C   0  0
   49.9710  -12.6340    0.0000 C   0  0
   49.2560  -13.0470    0.0000 C   0  0
   48.5420  -12.6340    0.0000 C   0  0
   47.8270  -13.0470    0.0000 C   0  0
   47.1130  -12.6340    0.0000 C   0  0
   46.3980  -13.0470    0.0000 C   0  0
   45.6840  -12.6340    0.0000 C   0  0
   44.9690  -13.0470    0.0000 C   0  0
   44.2550  -12.6340    0.0000 C   0  0
   43.5400  -13.0470    0.0000 C   0  0
   42.8260  -12.6340    0.0000 C   0  0
   42.1120  -13.0470    0.0000 C   0  0
   41.3970  -12.6340    0.0000 C   0  0
   40.6830  -13.0470    0.0000 C   0  0
   39.9680  -12.6340    0.0000 C   0  0
   39.2540  -13.0470    0.0000 C   0  0
   38.5390  -12.6340    0.0000 C   0  0
   38.5390  -11.8090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:0)
LMGP02010069

> <Source_Id>
HMDB08998
LMGP02010069

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15671

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   37.5500   -1.1250    0.0000 C   0  0
   37.5500   -0.3000    0.0000 C   0  0  1  0  0  0
   36.8350    0.1130    0.0000 C   0  0
   36.8350   -1.5370    0.0000 O   0  0
   36.1210   -0.3000    0.0000 O   0  0
   38.2640    0.1130    0.0000 O   0  0
   36.8350   -2.3620    0.0000 P   0  0
   37.6600   -2.3620    0.0000 O   0  0
   36.0100   -2.3620    0.0000 O   0  0
   36.8350   -3.1870    0.0000 O   0  0
   36.1210   -3.6000    0.0000 C   0  0
   36.1210   -4.4250    0.0000 C   0  0
   35.4060   -4.8370    0.0000 N   0  0
   23.2600   -0.3000    0.0000 C   0  0
   23.9750    0.1130    0.0000 C   0  0
   24.6890   -0.3000    0.0000 C   0  0
   25.4040    0.1130    0.0000 C   0  0
   26.1180   -0.3000    0.0000 C   0  0
   26.8330    0.1130    0.0000 C   0  0
   27.5470   -0.3000    0.0000 C   0  0
   28.2620    0.1130    0.0000 C   0  0
   28.9760   -0.3000    0.0000 C   0  0
   29.6900    0.1130    0.0000 C   0  0
   30.4050   -0.3000    0.0000 C   0  0
   31.1200    0.1130    0.0000 C   0  0
   31.8340   -0.3000    0.0000 C   0  0
   32.5480    0.1130    0.0000 C   0  0
   33.2630   -0.3000    0.0000 C   0  0
   33.9770    0.1130    0.0000 C   0  0
   34.6920   -0.3000    0.0000 C   0  0
   35.4060    0.1130    0.0000 C   0  0
   35.4060    0.9380    0.0000 O   0  0
   43.9800    5.0630    0.0000 C   0  0
   44.6940    4.6500    0.0000 C   0  0
   44.6940    3.8250    0.0000 C   0  0
   45.4090    3.4130    0.0000 C   0  0
   45.4090    2.5880    0.0000 C   0  0
   46.1230    2.1750    0.0000 C   0  0
   46.1230    1.3500    0.0000 C   0  0
   46.8380    0.9380    0.0000 C   0  0
   46.8380    0.1130    0.0000 C   0  0
   46.1230   -0.3000    0.0000 C   0  0
   45.4090    0.1130    0.0000 C   0  0
   44.6940   -0.3000    0.0000 C   0  0
   43.9800    0.1130    0.0000 C   0  0
   43.2660   -0.3000    0.0000 C   0  0
   42.5510    0.1130    0.0000 C   0  0
   41.8360   -0.3000    0.0000 C   0  0
   41.1220    0.1130    0.0000 C   0  0
   40.4080   -0.3000    0.0000 C   0  0
   39.6930    0.1130    0.0000 C   0  0
   38.9790   -0.3000    0.0000 C   0  0
   38.9790   -1.1250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:1(11Z))
LMGP02010141

> <Source_Id>
HMDB08999
LMGP02010141

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15672

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   37.7100   -1.1910    0.0000 C   0  0
   37.7100   -0.3660    0.0000 C   0  0  1  0  0  0
   36.9960    0.0470    0.0000 C   0  0
   36.9960   -1.6030    0.0000 O   0  0
   36.2810   -0.3660    0.0000 O   0  0
   38.4250    0.0470    0.0000 O   0  0
   36.9960   -2.4280    0.0000 P   0  0
   37.8210   -2.4280    0.0000 O   0  0
   36.1710   -2.4280    0.0000 O   0  0
   36.9960   -3.2530    0.0000 O   0  0
   36.2810   -3.6660    0.0000 C   0  0
   36.2810   -4.4910    0.0000 C   0  0
   35.5670   -4.9030    0.0000 N   0  0
   23.4210   -0.3660    0.0000 C   0  0
   24.1350    0.0470    0.0000 C   0  0
   24.8500   -0.3660    0.0000 C   0  0
   25.5640    0.0470    0.0000 C   0  0
   26.2790   -0.3660    0.0000 C   0  0
   26.9930    0.0470    0.0000 C   0  0
   27.7080   -0.3660    0.0000 C   0  0
   28.4220    0.0470    0.0000 C   0  0
   29.1360   -0.3660    0.0000 C   0  0
   29.8510    0.0470    0.0000 C   0  0
   30.5650   -0.3660    0.0000 C   0  0
   31.2800    0.0470    0.0000 C   0  0
   31.9940   -0.3660    0.0000 C   0  0
   32.7090    0.0470    0.0000 C   0  0
   33.4230   -0.3660    0.0000 C   0  0
   34.1380    0.0470    0.0000 C   0  0
   34.8520   -0.3660    0.0000 C   0  0
   35.5670    0.0470    0.0000 C   0  0
   35.5670    0.8720    0.0000 O   0  0
   44.1400    2.5220    0.0000 C   0  0
   44.8550    2.1090    0.0000 C   0  0
   45.5690    2.5220    0.0000 C   0  0
   46.2840    2.1090    0.0000 C   0  0
   46.9980    2.5220    0.0000 C   0  0
   47.7130    2.1090    0.0000 C   0  0
   47.7130    1.2840    0.0000 C   0  0
   46.9980    0.8720    0.0000 C   0  0
   46.9980    0.0470    0.0000 C   0  0
   46.2840   -0.3660    0.0000 C   0  0
   45.5690    0.0470    0.0000 C   0  0
   44.8550   -0.3660    0.0000 C   0  0
   44.1400    0.0470    0.0000 C   0  0
   43.4260   -0.3660    0.0000 C   0  0
   42.7110    0.0470    0.0000 C   0  0
   41.9970   -0.3660    0.0000 C   0  0
   41.2820    0.0470    0.0000 C   0  0
   40.5680   -0.3660    0.0000 C   0  0
   39.8540    0.0470    0.0000 C   0  0
   39.1390   -0.3660    0.0000 C   0  0
   39.1390   -1.1910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:2(11Z,14Z))
LMGP02010124

> <Source_Id>
HMDB09000
LMGP02010124

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15673

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.6840   -2.2480    0.0000 C   0  0
   15.9510   -1.8700    0.0000 C   0  0  1  0  0  0
   15.2570   -2.3160    0.0000 C   0  0
   17.3780   -1.8010    0.0000 O   0  0
   14.5240   -1.9390    0.0000 O   0  0
   15.9110   -1.0460    0.0000 O   0  0
   18.1120   -2.1790    0.0000 P   0  0
   18.4890   -1.4460    0.0000 O   0  0
   17.7340   -2.9130    0.0000 O   0  0
   18.8450   -2.5570    0.0000 O   0  0
   19.5390   -2.1100    0.0000 C   0  0
   20.2720   -2.4880    0.0000 C   0  0
   20.9660   -2.0420    0.0000 N   0  0
    1.6780   -2.5570    0.0000 C   0  0
    2.4120   -2.9340    0.0000 C   0  0
    3.1050   -2.4880    0.0000 C   0  0
    3.8390   -2.8660    0.0000 C   0  0
    4.5330   -2.4190    0.0000 C   0  0
    5.2660   -2.7970    0.0000 C   0  0
    5.9600   -2.3510    0.0000 C   0  0
    6.6930   -2.7280    0.0000 C   0  0
    7.3870   -2.2820    0.0000 C   0  0
    8.1210   -2.6600    0.0000 C   0  0
    8.8140   -2.2130    0.0000 C   0  0
    9.5480   -2.5910    0.0000 C   0  0
   10.2420   -2.1450    0.0000 C   0  0
   10.9750   -2.5220    0.0000 C   0  0
   11.6690   -2.0760    0.0000 C   0  0
   12.4020   -2.4540    0.0000 C   0  0
   13.0960   -2.0070    0.0000 C   0  0
   13.8300   -2.3850    0.0000 C   0  0
   13.8700   -3.2090    0.0000 O   0  0
    9.3100    2.3530    0.0000 C   0  0
   10.0040    2.8000    0.0000 C   0  0
   10.7370    2.4220    0.0000 C   0  0
   11.4310    2.8680    0.0000 C   0  0
   12.1650    2.4900    0.0000 C   0  0
   12.8580    2.9370    0.0000 C   0  0
   13.5920    2.5590    0.0000 C   0  0
   14.2860    3.0060    0.0000 C   0  0
   14.2460    3.8300    0.0000 C   0  0
   14.9400    4.2760    0.0000 C   0  0
   15.6730    3.8980    0.0000 C   0  0
   16.3670    4.3450    0.0000 C   0  0
   17.1010    3.9670    0.0000 C   0  0
   17.1400    3.1430    0.0000 C   0  0
   17.8740    2.7650    0.0000 C   0  0
   17.9130    1.9410    0.0000 C   0  0
   17.2200    1.4950    0.0000 C   0  0
   17.2590    0.6710    0.0000 C   0  0
   16.5650    0.2240    0.0000 C   0  0
   16.6050   -0.6000    0.0000 C   0  0
   17.3390   -0.9770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15674

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   36.4460  -10.8620    0.0000 C   0  0
   36.4460  -11.6870    0.0000 C   0  0  1  0  0  0
   35.7310  -12.1000    0.0000 C   0  0
   37.1600  -10.4500    0.0000 O   0  0
   35.0170  -11.6870    0.0000 O   0  0
   37.1600  -12.1000    0.0000 O   0  0
   37.1600   -9.6250    0.0000 P   0  0
   36.3350   -9.6250    0.0000 O   0  0
   37.9850   -9.6250    0.0000 O   0  0
   37.1600   -8.8000    0.0000 O   0  0
   37.8750   -8.3870    0.0000 C   0  0
   37.8750   -7.5620    0.0000 C   0  0
   38.5890   -7.1500    0.0000 N   0  0
   22.1560  -11.6870    0.0000 C   0  0
   22.8710  -12.1000    0.0000 C   0  0
   23.5850  -11.6870    0.0000 C   0  0
   24.3000  -12.1000    0.0000 C   0  0
   25.0140  -11.6870    0.0000 C   0  0
   25.7290  -12.1000    0.0000 C   0  0
   26.4430  -11.6870    0.0000 C   0  0
   27.1580  -12.1000    0.0000 C   0  0
   27.8720  -11.6870    0.0000 C   0  0
   28.5860  -12.1000    0.0000 C   0  0
   29.3010  -11.6870    0.0000 C   0  0
   30.0150  -12.1000    0.0000 C   0  0
   30.7300  -11.6870    0.0000 C   0  0
   31.4440  -12.1000    0.0000 C   0  0
   32.1590  -11.6870    0.0000 C   0  0
   32.8730  -12.1000    0.0000 C   0  0
   33.5880  -11.6870    0.0000 C   0  0
   34.3020  -12.1000    0.0000 C   0  0
   34.3020  -12.9250    0.0000 O   0  0
   40.7320  -10.8620    0.0000 C   0  0
   41.4470  -10.4500    0.0000 C   0  0
   41.4470   -9.6250    0.0000 C   0  0
   42.1610   -9.2120    0.0000 C   0  0
   42.1610   -8.3870    0.0000 C   0  0
   42.8760   -7.9750    0.0000 C   0  0
   43.5900   -8.3870    0.0000 C   0  0
   43.5900   -9.2120    0.0000 C   0  0
   44.3050   -9.6250    0.0000 C   0  0
   44.3050  -10.4500    0.0000 C   0  0
   43.5900  -10.8620    0.0000 C   0  0
   43.5900  -11.6870    0.0000 C   0  0
   42.8760  -12.1000    0.0000 C   0  0
   42.1610  -11.6870    0.0000 C   0  0
   41.4470  -12.1000    0.0000 C   0  0
   40.7320  -11.6870    0.0000 C   0  0
   40.0180  -12.1000    0.0000 C   0  0
   39.3040  -11.6870    0.0000 C   0  0
   38.5890  -12.1000    0.0000 C   0  0
   37.8750  -11.6870    0.0000 C   0  0
   37.8750  -10.8620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09002

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15675

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.3410   -1.9170    0.0000 C   0  0
   15.6070   -1.5390    0.0000 C   0  0  1  0  0  0
   14.9130   -1.9860    0.0000 C   0  0
   17.0340   -1.4710    0.0000 O   0  0
   14.1800   -1.6080    0.0000 O   0  0
   15.5680   -0.7150    0.0000 O   0  0
   17.7680   -1.8480    0.0000 P   0  0
   18.1460   -1.1150    0.0000 O   0  0
   17.3900   -2.5820    0.0000 O   0  0
   18.5010   -2.2260    0.0000 O   0  0
   19.1950   -1.7800    0.0000 C   0  0
   19.9290   -2.1570    0.0000 C   0  0
   20.6220   -1.7110    0.0000 N   0  0
    1.3340   -2.2260    0.0000 C   0  0
    2.0680   -2.6040    0.0000 C   0  0
    2.7620   -2.1570    0.0000 C   0  0
    3.4950   -2.5350    0.0000 C   0  0
    4.1890   -2.0890    0.0000 C   0  0
    4.9220   -2.4660    0.0000 C   0  0
    5.6160   -2.0200    0.0000 C   0  0
    6.3500   -2.3980    0.0000 C   0  0
    7.0430   -1.9510    0.0000 C   0  0
    7.7770   -2.3290    0.0000 C   0  0
    8.4710   -1.8830    0.0000 C   0  0
    9.2040   -2.2600    0.0000 C   0  0
    9.8980   -1.8140    0.0000 C   0  0
   10.6320   -2.1920    0.0000 C   0  0
   11.3250   -1.7450    0.0000 C   0  0
   12.0590   -2.1230    0.0000 C   0  0
   12.7530   -1.6770    0.0000 C   0  0
   13.4860   -2.0540    0.0000 C   0  0
   13.5260   -2.8780    0.0000 O   0  0
   16.1030    3.0270    0.0000 C   0  0
   16.1420    2.2030    0.0000 C   0  0
   15.4490    1.7570    0.0000 C   0  0
   14.7150    2.1350    0.0000 C   0  0
   14.0210    1.6880    0.0000 C   0  0
   13.2880    2.0660    0.0000 C   0  0
   13.2480    2.8900    0.0000 C   0  0
   13.9420    3.3360    0.0000 C   0  0
   13.9020    4.1600    0.0000 C   0  0
   14.5960    4.6070    0.0000 C   0  0
   15.3300    4.2290    0.0000 C   0  0
   16.0230    4.6750    0.0000 C   0  0
   16.7570    4.2980    0.0000 C   0  0
   16.7970    3.4740    0.0000 C   0  0
   17.5300    3.0960    0.0000 C   0  0
   17.5700    2.2720    0.0000 C   0  0
   16.8760    1.8260    0.0000 C   0  0
   16.9160    1.0020    0.0000 C   0  0
   16.2220    0.5550    0.0000 C   0  0
   16.2610   -0.2690    0.0000 C   0  0
   16.9950   -0.6470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:4(5Z,8Z,11Z,14Z))
LMGP02010118

> <Source_Id>
HMDB09003
LMGP02010118

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15676

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   36.4460  -10.7490    0.0000 C   0  0
   36.4460  -11.5740    0.0000 C   0  0  1  0  0  0
   35.7310  -11.9860    0.0000 C   0  0
   37.1600  -10.3360    0.0000 O   0  0
   35.0170  -11.5740    0.0000 O   0  0
   37.1600  -11.9860    0.0000 O   0  0
   37.1600   -9.5110    0.0000 P   0  0
   36.3350   -9.5110    0.0000 O   0  0
   37.9850   -9.5110    0.0000 O   0  0
   37.1600   -8.6860    0.0000 O   0  0
   37.8750   -8.2740    0.0000 C   0  0
   37.8750   -7.4490    0.0000 C   0  0
   38.5890   -7.0360    0.0000 N   0  0
   22.1560  -11.5740    0.0000 C   0  0
   22.8710  -11.9860    0.0000 C   0  0
   23.5850  -11.5740    0.0000 C   0  0
   24.3000  -11.9860    0.0000 C   0  0
   25.0140  -11.5740    0.0000 C   0  0
   25.7290  -11.9860    0.0000 C   0  0
   26.4430  -11.5740    0.0000 C   0  0
   27.1580  -11.9860    0.0000 C   0  0
   27.8720  -11.5740    0.0000 C   0  0
   28.5860  -11.9860    0.0000 C   0  0
   29.3010  -11.5740    0.0000 C   0  0
   30.0150  -11.9860    0.0000 C   0  0
   30.7300  -11.5740    0.0000 C   0  0
   31.4440  -11.9860    0.0000 C   0  0
   32.1590  -11.5740    0.0000 C   0  0
   32.8730  -11.9860    0.0000 C   0  0
   33.5880  -11.5740    0.0000 C   0  0
   34.3020  -11.9860    0.0000 C   0  0
   34.3020  -12.8110    0.0000 O   0  0
   40.0180   -9.5110    0.0000 C   0  0
   40.7320   -9.0990    0.0000 C   0  0
   40.7320   -8.2740    0.0000 C   0  0
   41.4470   -7.8610    0.0000 C   0  0
   42.1610   -8.2740    0.0000 C   0  0
   42.8760   -7.8610    0.0000 C   0  0
   43.5900   -8.2740    0.0000 C   0  0
   43.5900   -9.0990    0.0000 C   0  0
   44.3050   -9.5110    0.0000 C   0  0
   44.3050  -10.3360    0.0000 C   0  0
   43.5900  -10.7490    0.0000 C   0  0
   43.5900  -11.5740    0.0000 C   0  0
   42.8760  -11.9860    0.0000 C   0  0
   42.1610  -11.5740    0.0000 C   0  0
   41.4470  -11.9860    0.0000 C   0  0
   40.7320  -11.5740    0.0000 C   0  0
   40.0180  -11.9860    0.0000 C   0  0
   39.3040  -11.5740    0.0000 C   0  0
   38.5890  -11.9860    0.0000 C   0  0
   37.8750  -11.5740    0.0000 C   0  0
   37.8750  -10.7490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09004

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15677

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.4320   -1.8720    0.0000 C   0  0
   15.6990   -1.4940    0.0000 C   0  0  1  0  0  0
   15.0050   -1.9400    0.0000 C   0  0
   17.1260   -1.4250    0.0000 O   0  0
   14.2720   -1.5630    0.0000 O   0  0
   15.6590   -0.6700    0.0000 O   0  0
   17.8600   -1.8030    0.0000 P   0  0
   18.2370   -1.0700    0.0000 O   0  0
   17.4820   -2.5360    0.0000 O   0  0
   18.5930   -2.1810    0.0000 O   0  0
   19.2870   -1.7340    0.0000 C   0  0
   20.0200   -2.1120    0.0000 C   0  0
   20.7140   -1.6660    0.0000 N   0  0
    1.4260   -2.1810    0.0000 C   0  0
    2.1590   -2.5580    0.0000 C   0  0
    2.8530   -2.1120    0.0000 C   0  0
    3.5870   -2.4900    0.0000 C   0  0
    4.2800   -2.0430    0.0000 C   0  0
    5.0140   -2.4210    0.0000 C   0  0
    5.7080   -1.9750    0.0000 C   0  0
    6.4410   -2.3520    0.0000 C   0  0
    7.1350   -1.9060    0.0000 C   0  0
    7.8690   -2.2840    0.0000 C   0  0
    8.5620   -1.8370    0.0000 C   0  0
    9.2960   -2.2150    0.0000 C   0  0
    9.9900   -1.7690    0.0000 C   0  0
   10.7230   -2.1460    0.0000 C   0  0
   11.4170   -1.7000    0.0000 C   0  0
   12.1500   -2.0780    0.0000 C   0  0
   12.8440   -1.6310    0.0000 C   0  0
   13.5780   -2.0090    0.0000 C   0  0
   13.6170   -2.8330    0.0000 O   0  0
   15.5400    1.8020    0.0000 C   0  0
   15.5800    0.9780    0.0000 C   0  0
   14.8860    0.5320    0.0000 C   0  0
   14.1530    0.9100    0.0000 C   0  0
   14.1130    1.7340    0.0000 C   0  0
   13.3800    2.1110    0.0000 C   0  0
   13.3400    2.9350    0.0000 C   0  0
   14.0340    3.3820    0.0000 C   0  0
   13.9940    4.2060    0.0000 C   0  0
   14.6880    4.6520    0.0000 C   0  0
   15.4210    4.2740    0.0000 C   0  0
   16.1150    4.7210    0.0000 C   0  0
   16.8490    4.3430    0.0000 C   0  0
   16.8880    3.5190    0.0000 C   0  0
   17.6220    3.1410    0.0000 C   0  0
   17.6610    2.3170    0.0000 C   0  0
   16.9680    1.8710    0.0000 C   0  0
   17.0070    1.0470    0.0000 C   0  0
   16.3130    0.6000    0.0000 C   0  0
   16.3530   -0.2240    0.0000 C   0  0
   17.0860   -0.6010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09005

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15678

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   37.2100  -12.1280    0.0000 C   0  0
   37.2100  -12.9540    0.0000 C   0  0  1  0  0  0
   36.4960  -13.3660    0.0000 C   0  0
   37.9250  -11.7160    0.0000 O   0  0
   35.7810  -12.9540    0.0000 O   0  0
   37.9250  -13.3660    0.0000 O   0  0
   37.9250  -10.8910    0.0000 P   0  0
   37.1000  -10.8910    0.0000 O   0  0
   38.7500  -10.8910    0.0000 O   0  0
   37.9250  -10.0660    0.0000 O   0  0
   38.6390   -9.6540    0.0000 C   0  0
   38.6390   -8.8280    0.0000 C   0  0
   39.3540   -8.4160    0.0000 N   0  0
   22.9210  -12.9540    0.0000 C   0  0
   23.6350  -13.3660    0.0000 C   0  0
   24.3500  -12.9540    0.0000 C   0  0
   25.0640  -13.3660    0.0000 C   0  0
   25.7790  -12.9540    0.0000 C   0  0
   26.4930  -13.3660    0.0000 C   0  0
   27.2080  -12.9540    0.0000 C   0  0
   27.9220  -13.3660    0.0000 C   0  0
   28.6370  -12.9540    0.0000 C   0  0
   29.3510  -13.3660    0.0000 C   0  0
   30.0660  -12.9540    0.0000 C   0  0
   30.7800  -13.3660    0.0000 C   0  0
   31.4940  -12.9540    0.0000 C   0  0
   32.2090  -13.3660    0.0000 C   0  0
   32.9230  -12.9540    0.0000 C   0  0
   33.6380  -13.3660    0.0000 C   0  0
   34.3520  -12.9540    0.0000 C   0  0
   35.0670  -13.3660    0.0000 C   0  0
   35.0670  -14.1910    0.0000 O   0  0
   53.6430  -13.3660    0.0000 C   0  0
   52.9290  -12.9540    0.0000 C   0  0
   52.2140  -13.3660    0.0000 C   0  0
   51.5000  -12.9540    0.0000 C   0  0
   50.7850  -13.3660    0.0000 C   0  0
   50.0710  -12.9540    0.0000 C   0  0
   49.3560  -13.3660    0.0000 C   0  0
   48.6420  -12.9540    0.0000 C   0  0
   47.9270  -13.3660    0.0000 C   0  0
   47.2130  -12.9540    0.0000 C   0  0
   46.4980  -13.3660    0.0000 C   0  0
   45.7840  -12.9540    0.0000 C   0  0
   45.0690  -13.3660    0.0000 C   0  0
   44.3550  -12.9540    0.0000 C   0  0
   43.6400  -13.3660    0.0000 C   0  0
   42.9260  -12.9540    0.0000 C   0  0
   42.2120  -13.3660    0.0000 C   0  0
   41.4970  -12.9540    0.0000 C   0  0
   40.7830  -13.3660    0.0000 C   0  0
   40.0680  -12.9540    0.0000 C   0  0
   39.3540  -13.3660    0.0000 C   0  0
   38.6390  -12.9540    0.0000 C   0  0
   38.6390  -12.1280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:0)
LMGP02010146

> <Source_Id>
HMDB09006
LMGP02010146

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15679

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   37.6890   -0.8530    0.0000 C   0  0
   37.6890   -0.0280    0.0000 C   0  0  1  0  0  0
   36.9740    0.3840    0.0000 C   0  0
   36.9740   -1.2660    0.0000 O   0  0
   36.2600   -0.0280    0.0000 O   0  0
   38.4040    0.3840    0.0000 O   0  0
   36.9740   -2.0910    0.0000 P   0  0
   37.8000   -2.0910    0.0000 O   0  0
   36.1500   -2.0910    0.0000 O   0  0
   36.9740   -2.9160    0.0000 O   0  0
   36.2600   -3.3280    0.0000 C   0  0
   36.2600   -4.1530    0.0000 C   0  0
   35.5460   -4.5660    0.0000 N   0  0
   23.4000   -0.0280    0.0000 C   0  0
   24.1140    0.3840    0.0000 C   0  0
   24.8280   -0.0280    0.0000 C   0  0
   25.5430    0.3840    0.0000 C   0  0
   26.2580   -0.0280    0.0000 C   0  0
   26.9720    0.3840    0.0000 C   0  0
   27.6860   -0.0280    0.0000 C   0  0
   28.4010    0.3840    0.0000 C   0  0
   29.1150   -0.0280    0.0000 C   0  0
   29.8300    0.3840    0.0000 C   0  0
   30.5440   -0.0280    0.0000 C   0  0
   31.2590    0.3840    0.0000 C   0  0
   31.9730   -0.0280    0.0000 C   0  0
   32.6880    0.3840    0.0000 C   0  0
   33.4020   -0.0280    0.0000 C   0  0
   34.1170    0.3840    0.0000 C   0  0
   34.8310   -0.0280    0.0000 C   0  0
   35.5460    0.3840    0.0000 C   0  0
   35.5460    1.2090    0.0000 O   0  0
   45.5480    5.3340    0.0000 C   0  0
   46.2630    4.9220    0.0000 C   0  0
   46.2630    4.0970    0.0000 C   0  0
   46.9770    3.6840    0.0000 C   0  0
   46.9770    2.8590    0.0000 C   0  0
   47.6920    2.4470    0.0000 C   0  0
   47.6920    1.6220    0.0000 C   0  0
   48.4060    1.2090    0.0000 C   0  0
   48.4060    0.3840    0.0000 C   0  0
   47.6920   -0.0280    0.0000 C   0  0
   46.9770    0.3840    0.0000 C   0  0
   46.2630   -0.0280    0.0000 C   0  0
   45.5480    0.3840    0.0000 C   0  0
   44.8340   -0.0280    0.0000 C   0  0
   44.1190    0.3840    0.0000 C   0  0
   43.4050   -0.0280    0.0000 C   0  0
   42.6900    0.3840    0.0000 C   0  0
   41.9760   -0.0280    0.0000 C   0  0
   41.2610    0.3840    0.0000 C   0  0
   40.5470   -0.0280    0.0000 C   0  0
   39.8320    0.3840    0.0000 C   0  0
   39.1180   -0.0280    0.0000 C   0  0
   39.1180   -0.8530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:1(13Z))
LMGP02010151

> <Source_Id>
HMDB09007
LMGP02010151

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15680

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   37.8440   -0.9170    0.0000 C   0  0
   37.8440   -0.0920    0.0000 C   0  0  1  0  0  0
   37.1290    0.3210    0.0000 C   0  0
   37.1290   -1.3290    0.0000 O   0  0
   36.4150   -0.0920    0.0000 O   0  0
   38.5580    0.3210    0.0000 O   0  0
   37.1290   -2.1540    0.0000 P   0  0
   37.9540   -2.1540    0.0000 O   0  0
   36.3040   -2.1540    0.0000 O   0  0
   37.1290   -2.9790    0.0000 O   0  0
   36.4150   -3.3920    0.0000 C   0  0
   36.4150   -4.2170    0.0000 C   0  0
   35.7000   -4.6290    0.0000 N   0  0
   23.5540   -0.0920    0.0000 C   0  0
   24.2690    0.3210    0.0000 C   0  0
   24.9830   -0.0920    0.0000 C   0  0
   25.6980    0.3210    0.0000 C   0  0
   26.4120   -0.0920    0.0000 C   0  0
   27.1270    0.3210    0.0000 C   0  0
   27.8410   -0.0920    0.0000 C   0  0
   28.5560    0.3210    0.0000 C   0  0
   29.2700   -0.0920    0.0000 C   0  0
   29.9840    0.3210    0.0000 C   0  0
   30.6990   -0.0920    0.0000 C   0  0
   31.4130    0.3210    0.0000 C   0  0
   32.1280   -0.0920    0.0000 C   0  0
   32.8420    0.3210    0.0000 C   0  0
   33.5570   -0.0920    0.0000 C   0  0
   34.2710    0.3210    0.0000 C   0  0
   34.9860   -0.0920    0.0000 C   0  0
   35.7000    0.3210    0.0000 C   0  0
   35.7000    1.1460    0.0000 O   0  0
   45.7030    2.7960    0.0000 C   0  0
   46.4170    2.3830    0.0000 C   0  0
   47.1320    2.7960    0.0000 C   0  0
   47.8460    2.3830    0.0000 C   0  0
   48.5610    2.7960    0.0000 C   0  0
   49.2750    2.3830    0.0000 C   0  0
   49.2750    1.5580    0.0000 C   0  0
   48.5610    1.1460    0.0000 C   0  0
   48.5610    0.3210    0.0000 C   0  0
   47.8460   -0.0920    0.0000 C   0  0
   47.1320    0.3210    0.0000 C   0  0
   46.4170   -0.0920    0.0000 C   0  0
   45.7030    0.3210    0.0000 C   0  0
   44.9880   -0.0920    0.0000 C   0  0
   44.2740    0.3210    0.0000 C   0  0
   43.5590   -0.0920    0.0000 C   0  0
   42.8450    0.3210    0.0000 C   0  0
   42.1300   -0.0920    0.0000 C   0  0
   41.4160    0.3210    0.0000 C   0  0
   40.7020   -0.0920    0.0000 C   0  0
   39.9870    0.3210    0.0000 C   0  0
   39.2730   -0.0920    0.0000 C   0  0
   39.2730   -0.9170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:2(13Z,16Z))

> <Source_Id>
HMDB09008

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15681

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   36.7830   -1.1790    0.0000 C   0  0
   36.7830   -0.3540    0.0000 C   0  0  1  0  0  0
   36.0680    0.0580    0.0000 C   0  0
   36.0680   -1.5920    0.0000 O   0  0
   35.3540   -0.3540    0.0000 O   0  0
   37.4970    0.0580    0.0000 O   0  0
   36.0680   -2.4170    0.0000 P   0  0
   36.8940   -2.4170    0.0000 O   0  0
   35.2440   -2.4170    0.0000 O   0  0
   36.0680   -3.2420    0.0000 O   0  0
   35.3540   -3.6540    0.0000 C   0  0
   35.3540   -4.4790    0.0000 C   0  0
   34.6400   -4.8920    0.0000 N   0  0
   22.4940   -0.3540    0.0000 C   0  0
   23.2080    0.0580    0.0000 C   0  0
   23.9220   -0.3540    0.0000 C   0  0
   24.6370    0.0580    0.0000 C   0  0
   25.3510   -0.3540    0.0000 C   0  0
   26.0660    0.0580    0.0000 C   0  0
   26.7800   -0.3540    0.0000 C   0  0
   27.4950    0.0580    0.0000 C   0  0
   28.2090   -0.3540    0.0000 C   0  0
   28.9240    0.0580    0.0000 C   0  0
   29.6380   -0.3540    0.0000 C   0  0
   30.3530    0.0580    0.0000 C   0  0
   31.0670   -0.3540    0.0000 C   0  0
   31.7820    0.0580    0.0000 C   0  0
   32.4960   -0.3540    0.0000 C   0  0
   33.2110    0.0580    0.0000 C   0  0
   33.9250   -0.3540    0.0000 C   0  0
   34.6400    0.0580    0.0000 C   0  0
   34.6400    0.8830    0.0000 O   0  0
   42.4990    1.2960    0.0000 C   0  0
   41.7840    0.8830    0.0000 C   0  0
   41.0700    1.2960    0.0000 C   0  0
   41.0700    2.1210    0.0000 C   0  0
   40.3550    2.5330    0.0000 C   0  0
   40.3550    3.3580    0.0000 C   0  0
   41.0700    3.7710    0.0000 C   0  0
   41.7840    3.3580    0.0000 C   0  0
   42.4990    3.7710    0.0000 C   0  0
   43.2130    3.3580    0.0000 C   0  0
   43.2130    2.5330    0.0000 C   0  0
   43.9280    2.1210    0.0000 C   0  0
   43.9280    1.2960    0.0000 C   0  0
   43.2130    0.8830    0.0000 C   0  0
   43.2130    0.0580    0.0000 C   0  0
   42.4990   -0.3540    0.0000 C   0  0
   41.7840    0.0580    0.0000 C   0  0
   41.0700   -0.3540    0.0000 C   0  0
   40.3550    0.0580    0.0000 C   0  0
   39.6410   -0.3540    0.0000 C   0  0
   38.9260    0.0580    0.0000 C   0  0
   38.2120   -0.3540    0.0000 C   0  0
   38.2120   -1.1790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09009

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15682

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.3700   -2.8110    0.0000 C   0  0
   16.6370   -2.4330    0.0000 C   0  0  1  0  0  0
   15.9430   -2.8790    0.0000 C   0  0
   18.0640   -2.3640    0.0000 O   0  0
   15.2090   -2.5020    0.0000 O   0  0
   16.5970   -1.6090    0.0000 O   0  0
   18.7970   -2.7420    0.0000 P   0  0
   19.1750   -2.0090    0.0000 O   0  0
   18.4200   -3.4760    0.0000 O   0  0
   19.5310   -3.1200    0.0000 O   0  0
   20.2250   -2.6730    0.0000 C   0  0
   20.9580   -3.0510    0.0000 C   0  0
   21.6520   -2.6050    0.0000 N   0  0
    2.3640   -3.1200    0.0000 C   0  0
    3.0970   -3.4970    0.0000 C   0  0
    3.7910   -3.0510    0.0000 C   0  0
    4.5240   -3.4290    0.0000 C   0  0
    5.2180   -2.9820    0.0000 C   0  0
    5.9520   -3.3600    0.0000 C   0  0
    6.6460   -2.9140    0.0000 C   0  0
    7.3790   -3.2910    0.0000 C   0  0
    8.0730   -2.8450    0.0000 C   0  0
    8.8060   -3.2230    0.0000 C   0  0
    9.5000   -2.7760    0.0000 C   0  0
   10.2340   -3.1540    0.0000 C   0  0
   10.9280   -2.7080    0.0000 C   0  0
   11.6610   -3.0850    0.0000 C   0  0
   12.3550   -2.6390    0.0000 C   0  0
   13.0880   -3.0170    0.0000 C   0  0
   13.7820   -2.5700    0.0000 C   0  0
   14.5160   -2.9480    0.0000 C   0  0
   14.5550   -3.7720    0.0000 O   0  0
   10.5310    5.5330    0.0000 C   0  0
   10.5710    4.7090    0.0000 C   0  0
   11.3040    4.3310    0.0000 C   0  0
   11.3440    3.5070    0.0000 C   0  0
   12.0770    3.1290    0.0000 C   0  0
   12.1170    2.3050    0.0000 C   0  0
   11.4230    1.8590    0.0000 C   0  0
   10.6900    2.2370    0.0000 C   0  0
    9.9960    1.7900    0.0000 C   0  0
   10.0350    0.9660    0.0000 C   0  0
   10.7690    0.5880    0.0000 C   0  0
   10.8090   -0.2360    0.0000 C   0  0
   11.5420   -0.6130    0.0000 C   0  0
   12.2360   -0.1670    0.0000 C   0  0
   12.1960    0.6570    0.0000 C   0  0
   12.8900    1.1040    0.0000 C   0  0
   13.6240    0.7260    0.0000 C   0  0
   14.3170    1.1720    0.0000 C   0  0
   15.0510    0.7940    0.0000 C   0  0
   15.0900   -0.0300    0.0000 C   0  0
   15.8240   -0.4070    0.0000 C   0  0
   15.8640   -1.2310    0.0000 C   0  0
   15.1700   -1.6780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09010

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15683

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   36.6950   -1.2380    0.0000 C   0  0
   36.6950   -0.4130    0.0000 C   0  0  1  0  0  0
   35.9800    0.0000    0.0000 C   0  0
   35.9800   -1.6500    0.0000 O   0  0
   35.2660   -0.4130    0.0000 O   0  0
   37.4090    0.0000    0.0000 O   0  0
   35.9800   -2.4750    0.0000 P   0  0
   36.8050   -2.4750    0.0000 O   0  0
   35.1550   -2.4750    0.0000 O   0  0
   35.9800   -3.3000    0.0000 O   0  0
   35.2660   -3.7130    0.0000 C   0  0
   35.2660   -4.5380    0.0000 C   0  0
   34.5510   -4.9500    0.0000 N   0  0
   22.4050   -0.4130    0.0000 C   0  0
   23.1200    0.0000    0.0000 C   0  0
   23.8340   -0.4130    0.0000 C   0  0
   24.5490    0.0000    0.0000 C   0  0
   25.2630   -0.4130    0.0000 C   0  0
   25.9780    0.0000    0.0000 C   0  0
   26.6920   -0.4130    0.0000 C   0  0
   27.4060    0.0000    0.0000 C   0  0
   28.1210   -0.4130    0.0000 C   0  0
   28.8350    0.0000    0.0000 C   0  0
   29.5500   -0.4130    0.0000 C   0  0
   30.2640    0.0000    0.0000 C   0  0
   30.9790   -0.4130    0.0000 C   0  0
   31.6930    0.0000    0.0000 C   0  0
   32.4080   -0.4130    0.0000 C   0  0
   33.1220    0.0000    0.0000 C   0  0
   33.8370   -0.4130    0.0000 C   0  0
   34.5510    0.0000    0.0000 C   0  0
   34.5510    0.8250    0.0000 O   0  0
   40.9810    1.2370    0.0000 C   0  0
   40.2670    0.8250    0.0000 C   0  0
   39.5520    1.2370    0.0000 C   0  0
   39.5520    2.0620    0.0000 C   0  0
   40.2670    2.4750    0.0000 C   0  0
   40.2670    3.3000    0.0000 C   0  0
   40.9810    3.7120    0.0000 C   0  0
   41.6960    3.3000    0.0000 C   0  0
   42.4100    3.7120    0.0000 C   0  0
   43.1250    3.3000    0.0000 C   0  0
   43.1250    2.4750    0.0000 C   0  0
   43.8390    2.0620    0.0000 C   0  0
   43.8390    1.2370    0.0000 C   0  0
   43.1250    0.8250    0.0000 C   0  0
   43.1250    0.0000    0.0000 C   0  0
   42.4100   -0.4130    0.0000 C   0  0
   41.6960    0.0000    0.0000 C   0  0
   40.9810   -0.4130    0.0000 C   0  0
   40.2670    0.0000    0.0000 C   0  0
   39.5520   -0.4130    0.0000 C   0  0
   38.8380    0.0000    0.0000 C   0  0
   38.1240   -0.4130    0.0000 C   0  0
   38.1240   -1.2380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09011

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15684

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.2820   -2.7520    0.0000 C   0  0
   16.5480   -2.3750    0.0000 C   0  0  1  0  0  0
   15.8540   -2.8210    0.0000 C   0  0
   17.9760   -2.3060    0.0000 O   0  0
   15.1210   -2.4430    0.0000 O   0  0
   16.5090   -1.5510    0.0000 O   0  0
   18.7090   -2.6840    0.0000 P   0  0
   19.0870   -1.9500    0.0000 O   0  0
   18.3310   -3.4170    0.0000 O   0  0
   19.4420   -3.0610    0.0000 O   0  0
   20.1360   -2.6150    0.0000 C   0  0
   20.8700   -2.9930    0.0000 C   0  0
   21.5640   -2.5460    0.0000 N   0  0
    2.2750   -3.0610    0.0000 C   0  0
    3.0090   -3.4390    0.0000 C   0  0
    3.7030   -2.9930    0.0000 C   0  0
    4.4360   -3.3700    0.0000 C   0  0
    5.1300   -2.9240    0.0000 C   0  0
    5.8630   -3.3020    0.0000 C   0  0
    6.5570   -2.8550    0.0000 C   0  0
    7.2910   -3.2330    0.0000 C   0  0
    7.9840   -2.7870    0.0000 C   0  0
    8.7180   -3.1640    0.0000 C   0  0
    9.4120   -2.7180    0.0000 C   0  0
   10.1450   -3.0960    0.0000 C   0  0
   10.8390   -2.6490    0.0000 C   0  0
   11.5730   -3.0270    0.0000 C   0  0
   12.2660   -2.5810    0.0000 C   0  0
   13.0000   -2.9580    0.0000 C   0  0
   13.6940   -2.5120    0.0000 C   0  0
   14.4270   -2.8900    0.0000 C   0  0
   14.4670   -3.7140    0.0000 O   0  0
   11.8700    5.6600    0.0000 C   0  0
   11.9100    4.8360    0.0000 C   0  0
   12.6430    4.4580    0.0000 C   0  0
   12.6830    3.6340    0.0000 C   0  0
   11.9890    3.1880    0.0000 C   0  0
   12.0280    2.3640    0.0000 C   0  0
   11.3350    1.9170    0.0000 C   0  0
   10.6010    2.2950    0.0000 C   0  0
    9.9070    1.8490    0.0000 C   0  0
    9.9470    1.0250    0.0000 C   0  0
   10.6800    0.6470    0.0000 C   0  0
   10.7200   -0.1770    0.0000 C   0  0
   11.4540   -0.5550    0.0000 C   0  0
   12.1480   -0.1080    0.0000 C   0  0
   12.1080    0.7160    0.0000 C   0  0
   12.8020    1.1620    0.0000 C   0  0
   13.5350    0.7840    0.0000 C   0  0
   14.2290    1.2310    0.0000 C   0  0
   14.9620    0.8530    0.0000 C   0  0
   15.0020    0.0290    0.0000 C   0  0
   15.7360   -0.3490    0.0000 C   0  0
   15.7750   -1.1730    0.0000 C   0  0
   15.0810   -1.6190    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP02010094

> <Source_Id>
HMDB09012
LMGP02010094

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15685

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   37.2970  -12.4500    0.0000 C   0  0
   37.2970  -13.2760    0.0000 C   0  0  1  0  0  0
   36.5820  -13.6880    0.0000 C   0  0
   38.0110  -12.0380    0.0000 O   0  0
   35.8680  -13.2760    0.0000 O   0  0
   38.0110  -13.6880    0.0000 O   0  0
   38.0110  -11.2130    0.0000 P   0  0
   37.1860  -11.2130    0.0000 O   0  0
   38.8360  -11.2130    0.0000 O   0  0
   38.0110  -10.3880    0.0000 O   0  0
   38.7260   -9.9760    0.0000 C   0  0
   38.7260   -9.1500    0.0000 C   0  0
   39.4400   -8.7380    0.0000 N   0  0
   23.0070  -13.2760    0.0000 C   0  0
   23.7220  -13.6880    0.0000 C   0  0
   24.4360  -13.2760    0.0000 C   0  0
   25.1510  -13.6880    0.0000 C   0  0
   25.8650  -13.2760    0.0000 C   0  0
   26.5800  -13.6880    0.0000 C   0  0
   27.2940  -13.2760    0.0000 C   0  0
   28.0090  -13.6880    0.0000 C   0  0
   28.7230  -13.2760    0.0000 C   0  0
   29.4380  -13.6880    0.0000 C   0  0
   30.1520  -13.2760    0.0000 C   0  0
   30.8660  -13.6880    0.0000 C   0  0
   31.5810  -13.2760    0.0000 C   0  0
   32.2950  -13.6880    0.0000 C   0  0
   33.0100  -13.2760    0.0000 C   0  0
   33.7240  -13.6880    0.0000 C   0  0
   34.4390  -13.2760    0.0000 C   0  0
   35.1530  -13.6880    0.0000 C   0  0
   35.1530  -14.5130    0.0000 O   0  0
   55.1580  -13.6880    0.0000 C   0  0
   54.4440  -13.2760    0.0000 C   0  0
   53.7300  -13.6880    0.0000 C   0  0
   53.0150  -13.2760    0.0000 C   0  0
   52.3010  -13.6880    0.0000 C   0  0
   51.5860  -13.2760    0.0000 C   0  0
   50.8720  -13.6880    0.0000 C   0  0
   50.1570  -13.2760    0.0000 C   0  0
   49.4430  -13.6880    0.0000 C   0  0
   48.7280  -13.2760    0.0000 C   0  0
   48.0140  -13.6880    0.0000 C   0  0
   47.2990  -13.2760    0.0000 C   0  0
   46.5850  -13.6880    0.0000 C   0  0
   45.8700  -13.2760    0.0000 C   0  0
   45.1560  -13.6880    0.0000 C   0  0
   44.4420  -13.2760    0.0000 C   0  0
   43.7270  -13.6880    0.0000 C   0  0
   43.0120  -13.2760    0.0000 C   0  0
   42.2980  -13.6880    0.0000 C   0  0
   41.5840  -13.2760    0.0000 C   0  0
   40.8690  -13.6880    0.0000 C   0  0
   40.1550  -13.2760    0.0000 C   0  0
   39.4400  -13.6880    0.0000 C   0  0
   38.7260  -13.2760    0.0000 C   0  0
   38.7260  -12.4500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:0/24:0)

> <Source_Id>
HMDB09013

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15686

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   37.8120   -0.5760    0.0000 C   0  0
   37.8120    0.2490    0.0000 C   0  0  1  0  0  0
   37.0980    0.6620    0.0000 C   0  0
   37.0980   -0.9880    0.0000 O   0  0
   36.3830    0.2490    0.0000 O   0  0
   38.5270    0.6620    0.0000 O   0  0
   37.0980   -1.8130    0.0000 P   0  0
   37.9230   -1.8130    0.0000 O   0  0
   36.2730   -1.8130    0.0000 O   0  0
   37.0980   -2.6380    0.0000 O   0  0
   36.3830   -3.0510    0.0000 C   0  0
   36.3830   -3.8760    0.0000 C   0  0
   35.6690   -4.2880    0.0000 N   0  0
   23.5230    0.2490    0.0000 C   0  0
   24.2370    0.6620    0.0000 C   0  0
   24.9520    0.2490    0.0000 C   0  0
   25.6660    0.6620    0.0000 C   0  0
   26.3810    0.2490    0.0000 C   0  0
   27.0950    0.6620    0.0000 C   0  0
   27.8100    0.2490    0.0000 C   0  0
   28.5240    0.6620    0.0000 C   0  0
   29.2380    0.2490    0.0000 C   0  0
   29.9530    0.6620    0.0000 C   0  0
   30.6670    0.2490    0.0000 C   0  0
   31.3820    0.6620    0.0000 C   0  0
   32.0960    0.2490    0.0000 C   0  0
   32.8110    0.6620    0.0000 C   0  0
   33.5250    0.2490    0.0000 C   0  0
   34.2400    0.6620    0.0000 C   0  0
   34.9540    0.2490    0.0000 C   0  0
   35.6690    0.6620    0.0000 C   0  0
   35.6690    1.4870    0.0000 O   0  0
   47.1000    5.6120    0.0000 C   0  0
   47.8150    5.1990    0.0000 C   0  0
   47.8150    4.3740    0.0000 C   0  0
   48.5290    3.9620    0.0000 C   0  0
   48.5290    3.1370    0.0000 C   0  0
   49.2440    2.7240    0.0000 C   0  0
   49.2440    1.8990    0.0000 C   0  0
   49.9580    1.4870    0.0000 C   0  0
   49.9580    0.6620    0.0000 C   0  0
   49.2440    0.2490    0.0000 C   0  0
   48.5290    0.6620    0.0000 C   0  0
   47.8150    0.2490    0.0000 C   0  0
   47.1000    0.6620    0.0000 C   0  0
   46.3860    0.2490    0.0000 C   0  0
   45.6710    0.6620    0.0000 C   0  0
   44.9570    0.2490    0.0000 C   0  0
   44.2420    0.6620    0.0000 C   0  0
   43.5280    0.2490    0.0000 C   0  0
   42.8130    0.6620    0.0000 C   0  0
   42.0990    0.2490    0.0000 C   0  0
   41.3840    0.6620    0.0000 C   0  0
   40.6700    0.2490    0.0000 C   0  0
   39.9560    0.6620    0.0000 C   0  0
   39.2410    0.2490    0.0000 C   0  0
   39.2410   -0.5760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:0/24:1(15Z))
LMGP02010293

> <Source_Id>
HMDB09014
LMGP02010293

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15687

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.5360   -0.5830    0.0000 C   0  0
   15.8020   -0.2060    0.0000 C   0  0  1  0  0  0
   15.1090   -0.6520    0.0000 C   0  0
   17.2300   -0.1370    0.0000 O   0  0
   14.3750   -0.2740    0.0000 O   0  0
   15.7630    0.6180    0.0000 O   0  0
   17.9630   -0.5150    0.0000 P   0  0
   18.3410    0.2190    0.0000 O   0  0
   17.5860   -1.2480    0.0000 O   0  0
   18.6970   -0.8920    0.0000 O   0  0
   19.3900   -0.4460    0.0000 C   0  0
   20.1240   -0.8240    0.0000 C   0  0
   20.8180   -0.3770    0.0000 N   0  0
    1.5300   -0.8920    0.0000 C   0  0
    2.2630   -1.2700    0.0000 C   0  0
    2.9570   -0.8240    0.0000 C   0  0
    3.6900   -1.2010    0.0000 C   0  0
    4.3840   -0.7550    0.0000 C   0  0
    5.1180   -1.1330    0.0000 C   0  0
    5.8110   -0.6860    0.0000 C   0  0
    6.5450   -1.0640    0.0000 C   0  0
    7.2390   -0.6180    0.0000 C   0  0
    7.9720   -0.9950    0.0000 C   0  0
    8.6660   -0.5490    0.0000 C   0  0
    9.4000   -0.9270    0.0000 C   0  0
   10.0930   -0.4800    0.0000 C   0  0
   10.8270   -0.8580    0.0000 C   0  0
   11.5210   -0.4120    0.0000 C   0  0
   12.2540   -0.7890    0.0000 C   0  0
   12.9480   -0.3430    0.0000 C   0  0
   13.6810   -0.7210    0.0000 C   0  0
   13.7210   -1.5450    0.0000 O   0  0
   15.0290    0.9960    0.0000 C   0  0
   14.9900    1.8200    0.0000 C   0  0
   15.6840    2.2670    0.0000 C   0  0
   16.4170    1.8890    0.0000 C   0  0
   17.1110    2.3350    0.0000 C   0  0
   17.8440    1.9580    0.0000 C   0  0
   18.5380    2.4040    0.0000 C   0  0
   19.2720    2.0260    0.0000 C   0  0
   19.9650    2.4730    0.0000 C   0  0
   20.6990    2.0950    0.0000 C   0  0
   21.3930    2.5410    0.0000 C   0  0
   22.1260    2.1640    0.0000 C   0  0
   22.8200    2.6100    0.0000 C   0  0
   23.5530    2.2320    0.0000 C   0  0
   24.2470    2.6790    0.0000 C   0  0
   24.9810    2.3010    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:0/dm16:0)

> <Source_Id>
HMDB09015

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
15688

> <Molecular_Formula>
C39H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.551591

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.7800   -0.4440    0.0000 C   0  0
   15.0460   -0.0670    0.0000 C   0  0  1  0  0  0
   14.3520   -0.5130    0.0000 C   0  0
   16.4740    0.0020    0.0000 O   0  0
   13.6190   -0.1350    0.0000 O   0  0
   15.0070    0.7570    0.0000 O   0  0
   17.2070   -0.3760    0.0000 P   0  0
   17.5850    0.3580    0.0000 O   0  0
   16.8290   -1.1090    0.0000 O   0  0
   17.9400   -0.7530    0.0000 O   0  0
   18.6340   -0.3070    0.0000 C   0  0
   19.3680   -0.6850    0.0000 C   0  0
   20.0620   -0.2380    0.0000 N   0  0
    0.7730   -0.7530    0.0000 C   0  0
    1.5070   -1.1310    0.0000 C   0  0
    2.2010   -0.6850    0.0000 C   0  0
    2.9340   -1.0620    0.0000 C   0  0
    3.6280   -0.6160    0.0000 C   0  0
    4.3610   -0.9940    0.0000 C   0  0
    5.0550   -0.5470    0.0000 C   0  0
    5.7890   -0.9250    0.0000 C   0  0
    6.4820   -0.4790    0.0000 C   0  0
    7.2160   -0.8560    0.0000 C   0  0
    7.9100   -0.4100    0.0000 C   0  0
    8.6430   -0.7880    0.0000 C   0  0
    9.3370   -0.3410    0.0000 C   0  0
   10.0710   -0.7190    0.0000 C   0  0
   10.7640   -0.2730    0.0000 C   0  0
   11.4980   -0.6500    0.0000 C   0  0
   12.1920   -0.2040    0.0000 C   0  0
   12.9250   -0.5820    0.0000 C   0  0
   12.9650   -1.4060    0.0000 O   0  0
   14.2730    1.1350    0.0000 C   0  0
   14.2340    1.9590    0.0000 C   0  0
   14.9270    2.4060    0.0000 C   0  0
   15.6610    2.0280    0.0000 C   0  0
   16.3550    2.4740    0.0000 C   0  0
   17.0880    2.0960    0.0000 C   0  0
   17.7820    2.5430    0.0000 C   0  0
   18.5150    2.1650    0.0000 C   0  0
   19.2090    2.6120    0.0000 C   0  0
   19.9430    2.2340    0.0000 C   0  0
   20.6360    2.6800    0.0000 C   0  0
   21.3700    2.3020    0.0000 C   0  0
   22.0640    2.7490    0.0000 C   0  0
   22.7970    2.3710    0.0000 C   0  0
   23.4910    2.8180    0.0000 C   0  0
   24.2240    2.4400    0.0000 C   0  0
   24.9180    2.8860    0.0000 C   0  0
   25.6520    2.5080    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:0/dm18:0)

> <Source_Id>
HMDB09016

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
15689

> <Molecular_Formula>
C41H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.582891

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.2890   -1.7390    0.0000 C   0  0
   15.5560   -1.3620    0.0000 C   0  0  1  0  0  0
   14.8620   -1.8080    0.0000 C   0  0
   16.9830   -1.2930    0.0000 O   0  0
   14.1280   -1.4300    0.0000 O   0  0
   15.5160   -0.5380    0.0000 O   0  0
   17.7170   -1.6700    0.0000 P   0  0
   18.0940   -0.9370    0.0000 O   0  0
   17.3390   -2.4040    0.0000 O   0  0
   18.4500   -2.0480    0.0000 O   0  0
   19.1440   -1.6020    0.0000 C   0  0
   19.8770   -1.9800    0.0000 C   0  0
   20.5710   -1.5330    0.0000 N   0  0
    1.2830   -2.0480    0.0000 C   0  0
    2.0160   -2.4260    0.0000 C   0  0
    2.7100   -1.9800    0.0000 C   0  0
    3.4440   -2.3570    0.0000 C   0  0
    4.1380   -1.9110    0.0000 C   0  0
    4.8710   -2.2890    0.0000 C   0  0
    5.5650   -1.8420    0.0000 C   0  0
    6.2980   -2.2200    0.0000 C   0  0
    6.9920   -1.7740    0.0000 C   0  0
    7.7260   -2.1510    0.0000 C   0  0
    8.4190   -1.7050    0.0000 C   0  0
    9.1530   -2.0830    0.0000 C   0  0
    9.8470   -1.6360    0.0000 C   0  0
   10.5800   -2.0140    0.0000 C   0  0
   11.2740   -1.5680    0.0000 C   0  0
   12.0070   -1.9450    0.0000 C   0  0
   12.7010   -1.4990    0.0000 C   0  0
   13.4350   -1.8760    0.0000 C   0  0
   13.4740   -2.7010    0.0000 O   0  0
   14.7830   -0.1600    0.0000 C   0  0
   14.7430    0.6640    0.0000 C   0  0
   15.4370    1.1110    0.0000 C   0  0
   15.3970    1.9350    0.0000 C   0  0
   16.0910    2.3810    0.0000 C   0  0
   16.0510    3.2050    0.0000 C   0  0
   16.7450    3.6510    0.0000 C   0  0
   16.7060    4.4760    0.0000 C   0  0
   17.3990    4.9220    0.0000 C   0  0
   17.3600    5.7460    0.0000 C   0  0
   18.0540    6.1920    0.0000 C   0  0
   18.7870    5.8150    0.0000 C   0  0
   18.8270    4.9900    0.0000 C   0  0
   18.1330    4.5440    0.0000 C   0  0
   18.1720    3.7200    0.0000 C   0  0
   17.4790    3.2740    0.0000 C   0  0
   17.5180    2.4500    0.0000 C   0  0
   16.8240    2.0030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:0/dm18:1(11Z))

> <Source_Id>
HMDB09017

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15690

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.6290   -1.4590    0.0000 C   0  0
   15.8960   -1.0810    0.0000 C   0  0  1  0  0  0
   15.2020   -1.5280    0.0000 C   0  0
   17.3230   -1.0130    0.0000 O   0  0
   14.4680   -1.1500    0.0000 O   0  0
   15.8560   -0.2570    0.0000 O   0  0
   18.0560   -1.3900    0.0000 P   0  0
   18.4340   -0.6570    0.0000 O   0  0
   17.6790   -2.1240    0.0000 O   0  0
   18.7900   -1.7680    0.0000 O   0  0
   19.4840   -1.3220    0.0000 C   0  0
   20.2170   -1.6990    0.0000 C   0  0
   20.9110   -1.2530    0.0000 N   0  0
    1.6230   -1.7680    0.0000 C   0  0
    2.3560   -2.1460    0.0000 C   0  0
    3.0500   -1.6990    0.0000 C   0  0
    3.7830   -2.0770    0.0000 C   0  0
    4.4770   -1.6310    0.0000 C   0  0
    5.2110   -2.0080    0.0000 C   0  0
    5.9040   -1.5620    0.0000 C   0  0
    6.6380   -1.9400    0.0000 C   0  0
    7.3320   -1.4930    0.0000 C   0  0
    8.0650   -1.8710    0.0000 C   0  0
    8.7590   -1.4250    0.0000 C   0  0
    9.4920   -1.8020    0.0000 C   0  0
   10.1860   -1.3560    0.0000 C   0  0
   10.9200   -1.7340    0.0000 C   0  0
   11.6140   -1.2870    0.0000 C   0  0
   12.3470   -1.6650    0.0000 C   0  0
   13.0410   -1.2190    0.0000 C   0  0
   13.7740   -1.5960    0.0000 C   0  0
   13.8140   -2.4200    0.0000 O   0  0
   15.1220    0.1200    0.0000 C   0  0
   15.0830    0.9440    0.0000 C   0  0
   15.7770    1.3910    0.0000 C   0  0
   15.7370    2.2150    0.0000 C   0  0
   16.4310    2.6610    0.0000 C   0  0
   16.3910    3.4850    0.0000 C   0  0
   17.0850    3.9320    0.0000 C   0  0
   17.0450    4.7560    0.0000 C   0  0
   17.7390    5.2020    0.0000 C   0  0
   18.4730    4.8240    0.0000 C   0  0
   18.5120    4.0000    0.0000 C   0  0
   17.8180    3.5540    0.0000 C   0  0
   17.8580    2.7300    0.0000 C   0  0
   17.1640    2.2840    0.0000 C   0  0
   17.2040    1.4600    0.0000 C   0  0
   16.5100    1.0130    0.0000 C   0  0
   16.5500    0.1890    0.0000 C   0  0
   17.2830   -0.1890    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:0/dm18:1(9Z))

> <Source_Id>
HMDB09018

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15691

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   35.5600   -9.2390    0.0000 C   0  0
   35.5600  -10.0640    0.0000 C   0  0  1  0  0  0
   34.8450  -10.4770    0.0000 C   0  0
   36.2740   -8.8270    0.0000 O   0  0
   34.1310  -10.0640    0.0000 O   0  0
   36.2740  -10.4770    0.0000 O   0  0
   36.2740   -8.0020    0.0000 P   0  0
   35.4490   -8.0020    0.0000 O   0  0
   37.0990   -8.0020    0.0000 O   0  0
   36.2740   -7.1770    0.0000 O   0  0
   36.9890   -6.7640    0.0000 C   0  0
   36.9890   -5.9390    0.0000 C   0  0
   37.7030   -5.5270    0.0000 N   0  0
   30.5580  -11.3020    0.0000 C   0  0
   29.8440  -11.7140    0.0000 C   0  0
   29.1300  -11.3020    0.0000 C   0  0
   28.4150  -11.7140    0.0000 C   0  0
   27.7010  -11.3020    0.0000 C   0  0
   26.9860  -11.7140    0.0000 C   0  0
   26.2720  -11.3020    0.0000 C   0  0
   26.2720  -10.4770    0.0000 C   0  0
   26.9860  -10.0640    0.0000 C   0  0
   27.7010  -10.4770    0.0000 C   0  0
   28.4150  -10.0640    0.0000 C   0  0
   29.1300  -10.4770    0.0000 C   0  0
   29.8440  -10.0640    0.0000 C   0  0
   30.5580  -10.4770    0.0000 C   0  0
   31.2730  -10.0640    0.0000 C   0  0
   31.9870  -10.4770    0.0000 C   0  0
   32.7020  -10.0640    0.0000 C   0  0
   33.4160  -10.4770    0.0000 C   0  0
   33.4160  -11.3020    0.0000 O   0  0
   46.2770  -10.4770    0.0000 C   0  0
   45.5620  -10.0640    0.0000 C   0  0
   44.8480  -10.4770    0.0000 C   0  0
   44.1330  -10.0640    0.0000 C   0  0
   43.4190  -10.4770    0.0000 C   0  0
   42.7040  -10.0640    0.0000 C   0  0
   41.9900  -10.4770    0.0000 C   0  0
   41.2760  -10.0640    0.0000 C   0  0
   40.5610  -10.4770    0.0000 C   0  0
   39.8470  -10.0640    0.0000 C   0  0
   39.1320  -10.4770    0.0000 C   0  0
   38.4180  -10.0640    0.0000 C   0  0
   37.7030  -10.4770    0.0000 C   0  0
   36.9890  -10.0640    0.0000 C   0  0
   36.9890   -9.2390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/14:0)

> <Source_Id>
HMDB09019

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15692

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   33.8660   -4.8200    0.0000 C   0  0
   33.8660   -3.9950    0.0000 C   0  0  1  0  0  0
   33.1510   -3.5830    0.0000 C   0  0
   33.1510   -5.2330    0.0000 O   0  0
   32.4370   -3.9950    0.0000 O   0  0
   34.5800   -3.5830    0.0000 O   0  0
   33.1510   -6.0580    0.0000 P   0  0
   33.9760   -6.0580    0.0000 O   0  0
   32.3260   -6.0580    0.0000 O   0  0
   33.1510   -6.8830    0.0000 O   0  0
   32.4370   -7.2950    0.0000 C   0  0
   32.4370   -8.1200    0.0000 C   0  0
   31.7220   -8.5330    0.0000 N   0  0
   26.0060   -7.7080    0.0000 C   0  0
   25.2920   -7.2950    0.0000 C   0  0
   25.2920   -6.4700    0.0000 C   0  0
   24.5780   -6.0580    0.0000 C   0  0
   24.5780   -5.2330    0.0000 C   0  0
   23.8630   -4.8200    0.0000 C   0  0
   23.8630   -3.9950    0.0000 C   0  0
   24.5780   -3.5830    0.0000 C   0  0
   25.2920   -3.9950    0.0000 C   0  0
   26.0060   -3.5830    0.0000 C   0  0
   26.7210   -3.9950    0.0000 C   0  0
   27.4350   -3.5830    0.0000 C   0  0
   28.1500   -3.9950    0.0000 C   0  0
   28.8640   -3.5830    0.0000 C   0  0
   29.5790   -3.9950    0.0000 C   0  0
   30.2930   -3.5830    0.0000 C   0  0
   31.0080   -3.9950    0.0000 C   0  0
   31.7220   -3.5830    0.0000 C   0  0
   31.7220   -2.7580    0.0000 O   0  0
   40.2960   -1.1080    0.0000 C   0  0
   41.0100   -1.5200    0.0000 C   0  0
   41.0100   -2.3450    0.0000 C   0  0
   41.7250   -2.7580    0.0000 C   0  0
   41.7250   -3.5830    0.0000 C   0  0
   41.0100   -3.9950    0.0000 C   0  0
   40.2960   -3.5830    0.0000 C   0  0
   39.5810   -3.9950    0.0000 C   0  0
   38.8670   -3.5830    0.0000 C   0  0
   38.1520   -3.9950    0.0000 C   0  0
   37.4380   -3.5830    0.0000 C   0  0
   36.7240   -3.9950    0.0000 C   0  0
   36.0090   -3.5830    0.0000 C   0  0
   35.2950   -3.9950    0.0000 C   0  0
   35.2950   -4.8200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/14:1(9Z))

> <Source_Id>
HMDB09020

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15693

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   34.2000   -4.7240    0.0000 C   0  0
   34.2000   -3.8990    0.0000 C   0  0  1  0  0  0
   33.4860   -3.4860    0.0000 C   0  0
   33.4860   -5.1360    0.0000 O   0  0
   32.7720   -3.8990    0.0000 O   0  0
   34.9150   -3.4860    0.0000 O   0  0
   33.4860   -5.9610    0.0000 P   0  0
   34.3110   -5.9610    0.0000 O   0  0
   32.6610   -5.9610    0.0000 O   0  0
   33.4860   -6.7860    0.0000 O   0  0
   32.7720   -7.1990    0.0000 C   0  0
   32.7720   -8.0240    0.0000 C   0  0
   32.0570   -8.4360    0.0000 N   0  0
   26.3410   -7.6110    0.0000 C   0  0
   25.6270   -7.1990    0.0000 C   0  0
   25.6270   -6.3740    0.0000 C   0  0
   24.9120   -5.9610    0.0000 C   0  0
   24.9120   -5.1360    0.0000 C   0  0
   24.1980   -4.7240    0.0000 C   0  0
   24.1980   -3.8990    0.0000 C   0  0
   24.9120   -3.4860    0.0000 C   0  0
   25.6270   -3.8990    0.0000 C   0  0
   26.3410   -3.4860    0.0000 C   0  0
   27.0560   -3.8990    0.0000 C   0  0
   27.7700   -3.4860    0.0000 C   0  0
   28.4850   -3.8990    0.0000 C   0  0
   29.1990   -3.4860    0.0000 C   0  0
   29.9140   -3.8990    0.0000 C   0  0
   30.6280   -3.4860    0.0000 C   0  0
   31.3430   -3.8990    0.0000 C   0  0
   32.0570   -3.4860    0.0000 C   0  0
   32.0570   -2.6610    0.0000 O   0  0
   45.6320   -3.8990    0.0000 C   0  0
   44.9180   -3.4860    0.0000 C   0  0
   44.2030   -3.8990    0.0000 C   0  0
   43.4890   -3.4860    0.0000 C   0  0
   42.7740   -3.8990    0.0000 C   0  0
   42.0600   -3.4860    0.0000 C   0  0
   41.3450   -3.8990    0.0000 C   0  0
   40.6310   -3.4860    0.0000 C   0  0
   39.9160   -3.8990    0.0000 C   0  0
   39.2020   -3.4860    0.0000 C   0  0
   38.4870   -3.8990    0.0000 C   0  0
   37.7730   -3.4860    0.0000 C   0  0
   37.0580   -3.8990    0.0000 C   0  0
   36.3440   -3.4860    0.0000 C   0  0
   35.6300   -3.8990    0.0000 C   0  0
   35.6300   -4.7240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/15:0)

> <Source_Id>
HMDB09021

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15694

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.6890   -9.5280    0.0000 C   0  0
   35.6890  -10.3530    0.0000 C   0  0  1  0  0  0
   34.9750  -10.7660    0.0000 C   0  0
   36.4040   -9.1160    0.0000 O   0  0
   34.2600  -10.3530    0.0000 O   0  0
   36.4040  -10.7660    0.0000 O   0  0
   36.4040   -8.2910    0.0000 P   0  0
   35.5780   -8.2910    0.0000 O   0  0
   37.2280   -8.2910    0.0000 O   0  0
   36.4040   -7.4660    0.0000 O   0  0
   37.1180   -7.0530    0.0000 C   0  0
   37.1180   -6.2280    0.0000 C   0  0
   37.8320   -5.8160    0.0000 N   0  0
   30.6880  -11.5910    0.0000 C   0  0
   29.9730  -12.0030    0.0000 C   0  0
   29.2590  -11.5910    0.0000 C   0  0
   28.5440  -12.0030    0.0000 C   0  0
   27.8300  -11.5910    0.0000 C   0  0
   27.1150  -12.0030    0.0000 C   0  0
   26.4010  -11.5910    0.0000 C   0  0
   26.4010  -10.7660    0.0000 C   0  0
   27.1150  -10.3530    0.0000 C   0  0
   27.8300  -10.7660    0.0000 C   0  0
   28.5440  -10.3530    0.0000 C   0  0
   29.2590  -10.7660    0.0000 C   0  0
   29.9730  -10.3530    0.0000 C   0  0
   30.6880  -10.7660    0.0000 C   0  0
   31.4020  -10.3530    0.0000 C   0  0
   32.1170  -10.7660    0.0000 C   0  0
   32.8310  -10.3530    0.0000 C   0  0
   33.5460  -10.7660    0.0000 C   0  0
   33.5460  -11.5910    0.0000 O   0  0
   47.8350  -10.7660    0.0000 C   0  0
   47.1210  -10.3530    0.0000 C   0  0
   46.4060  -10.7660    0.0000 C   0  0
   45.6920  -10.3530    0.0000 C   0  0
   44.9770  -10.7660    0.0000 C   0  0
   44.2630  -10.3530    0.0000 C   0  0
   43.5480  -10.7660    0.0000 C   0  0
   42.8340  -10.3530    0.0000 C   0  0
   42.1190  -10.7660    0.0000 C   0  0
   41.4050  -10.3530    0.0000 C   0  0
   40.6900  -10.7660    0.0000 C   0  0
   39.9760  -10.3530    0.0000 C   0  0
   39.2610  -10.7660    0.0000 C   0  0
   38.5470  -10.3530    0.0000 C   0  0
   37.8320  -10.7660    0.0000 C   0  0
   37.1180  -10.3530    0.0000 C   0  0
   37.1180   -9.5280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/16:0)

> <Source_Id>
HMDB09022

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15695

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.7450   -4.5540    0.0000 C   0  0
   33.7450   -3.7290    0.0000 C   0  0  1  0  0  0
   33.0310   -3.3170    0.0000 C   0  0
   33.0310   -4.9670    0.0000 O   0  0
   32.3160   -3.7290    0.0000 O   0  0
   34.4600   -3.3170    0.0000 O   0  0
   33.0310   -5.7920    0.0000 P   0  0
   33.8560   -5.7920    0.0000 O   0  0
   32.2060   -5.7920    0.0000 O   0  0
   33.0310   -6.6170    0.0000 O   0  0
   32.3160   -7.0290    0.0000 C   0  0
   32.3160   -7.8540    0.0000 C   0  0
   31.6020   -8.2670    0.0000 N   0  0
   25.8860   -7.4420    0.0000 C   0  0
   25.1720   -7.0290    0.0000 C   0  0
   25.1720   -6.2040    0.0000 C   0  0
   24.4570   -5.7920    0.0000 C   0  0
   24.4570   -4.9670    0.0000 C   0  0
   23.7430   -4.5540    0.0000 C   0  0
   23.7430   -3.7290    0.0000 C   0  0
   24.4570   -3.3170    0.0000 C   0  0
   25.1720   -3.7290    0.0000 C   0  0
   25.8860   -3.3170    0.0000 C   0  0
   26.6010   -3.7290    0.0000 C   0  0
   27.3150   -3.3170    0.0000 C   0  0
   28.0300   -3.7290    0.0000 C   0  0
   28.7440   -3.3170    0.0000 C   0  0
   29.4580   -3.7290    0.0000 C   0  0
   30.1730   -3.3170    0.0000 C   0  0
   30.8870   -3.7290    0.0000 C   0  0
   31.6020   -3.3170    0.0000 C   0  0
   31.6020   -2.4920    0.0000 O   0  0
   39.4610    0.3960    0.0000 C   0  0
   40.1760   -0.0170    0.0000 C   0  0
   40.1760   -0.8420    0.0000 C   0  0
   40.8900   -1.2540    0.0000 C   0  0
   40.8900   -2.0790    0.0000 C   0  0
   41.6040   -2.4920    0.0000 C   0  0
   41.6040   -3.3170    0.0000 C   0  0
   40.8900   -3.7290    0.0000 C   0  0
   40.1760   -3.3170    0.0000 C   0  0
   39.4610   -3.7290    0.0000 C   0  0
   38.7470   -3.3170    0.0000 C   0  0
   38.0320   -3.7290    0.0000 C   0  0
   37.3180   -3.3170    0.0000 C   0  0
   36.6030   -3.7290    0.0000 C   0  0
   35.8890   -3.3170    0.0000 C   0  0
   35.1740   -3.7290    0.0000 C   0  0
   35.1740   -4.5540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB09023

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15696

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.8010   -9.8220    0.0000 C   0  0
   35.8010  -10.6470    0.0000 C   0  0  1  0  0  0
   35.0860  -11.0600    0.0000 C   0  0
   36.5160   -9.4100    0.0000 O   0  0
   34.3720  -10.6470    0.0000 O   0  0
   36.5160  -11.0600    0.0000 O   0  0
   36.5160   -8.5850    0.0000 P   0  0
   35.6900   -8.5850    0.0000 O   0  0
   37.3400   -8.5850    0.0000 O   0  0
   36.5160   -7.7600    0.0000 O   0  0
   37.2300   -7.3470    0.0000 C   0  0
   37.2300   -6.5220    0.0000 C   0  0
   37.9440   -6.1100    0.0000 N   0  0
   30.8000  -11.8850    0.0000 C   0  0
   30.0850  -12.2970    0.0000 C   0  0
   29.3710  -11.8850    0.0000 C   0  0
   28.6560  -12.2970    0.0000 C   0  0
   27.9420  -11.8850    0.0000 C   0  0
   27.2270  -12.2970    0.0000 C   0  0
   26.5130  -11.8850    0.0000 C   0  0
   26.5130  -11.0600    0.0000 C   0  0
   27.2270  -10.6470    0.0000 C   0  0
   27.9420  -11.0600    0.0000 C   0  0
   28.6560  -10.6470    0.0000 C   0  0
   29.3710  -11.0600    0.0000 C   0  0
   30.0850  -10.6470    0.0000 C   0  0
   30.8000  -11.0600    0.0000 C   0  0
   31.5140  -10.6470    0.0000 C   0  0
   32.2290  -11.0600    0.0000 C   0  0
   32.9430  -10.6470    0.0000 C   0  0
   33.6580  -11.0600    0.0000 C   0  0
   33.6580  -11.8850    0.0000 O   0  0
   49.3760  -11.0600    0.0000 C   0  0
   48.6620  -10.6470    0.0000 C   0  0
   47.9470  -11.0600    0.0000 C   0  0
   47.2320  -10.6470    0.0000 C   0  0
   46.5180  -11.0600    0.0000 C   0  0
   45.8040  -10.6470    0.0000 C   0  0
   45.0890  -11.0600    0.0000 C   0  0
   44.3750  -10.6470    0.0000 C   0  0
   43.6600  -11.0600    0.0000 C   0  0
   42.9460  -10.6470    0.0000 C   0  0
   42.2310  -11.0600    0.0000 C   0  0
   41.5170  -10.6470    0.0000 C   0  0
   40.8020  -11.0600    0.0000 C   0  0
   40.0880  -10.6470    0.0000 C   0  0
   39.3730  -11.0600    0.0000 C   0  0
   38.6590  -10.6470    0.0000 C   0  0
   37.9440  -11.0600    0.0000 C   0  0
   37.2300  -10.6470    0.0000 C   0  0
   37.2300   -9.8220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:0)

> <Source_Id>
HMDB09024

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15697

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.8890   -4.2950    0.0000 C   0  0
   33.8890   -3.4700    0.0000 C   0  0  1  0  0  0
   33.1740   -3.0570    0.0000 C   0  0
   33.1740   -4.7070    0.0000 O   0  0
   32.4600   -3.4700    0.0000 O   0  0
   34.6030   -3.0570    0.0000 O   0  0
   33.1740   -5.5320    0.0000 P   0  0
   33.9990   -5.5320    0.0000 O   0  0
   32.3490   -5.5320    0.0000 O   0  0
   33.1740   -6.3570    0.0000 O   0  0
   32.4600   -6.7700    0.0000 C   0  0
   32.4600   -7.5950    0.0000 C   0  0
   31.7450   -8.0070    0.0000 N   0  0
   26.0300   -7.1820    0.0000 C   0  0
   25.3150   -6.7700    0.0000 C   0  0
   25.3150   -5.9450    0.0000 C   0  0
   24.6010   -5.5320    0.0000 C   0  0
   24.6010   -4.7070    0.0000 C   0  0
   23.8860   -4.2950    0.0000 C   0  0
   23.8860   -3.4700    0.0000 C   0  0
   24.6010   -3.0570    0.0000 C   0  0
   25.3150   -3.4700    0.0000 C   0  0
   26.0300   -3.0570    0.0000 C   0  0
   26.7440   -3.4700    0.0000 C   0  0
   27.4580   -3.0570    0.0000 C   0  0
   28.1730   -3.4700    0.0000 C   0  0
   28.8870   -3.0570    0.0000 C   0  0
   29.6020   -3.4700    0.0000 C   0  0
   30.3160   -3.0570    0.0000 C   0  0
   31.0310   -3.4700    0.0000 C   0  0
   31.7450   -3.0570    0.0000 C   0  0
   31.7450   -2.2320    0.0000 O   0  0
   41.0330    0.6550    0.0000 C   0  0
   41.7480    0.2430    0.0000 C   0  0
   41.7480   -0.5820    0.0000 C   0  0
   42.4620   -0.9950    0.0000 C   0  0
   42.4620   -1.8200    0.0000 C   0  0
   43.1770   -2.2320    0.0000 C   0  0
   43.1770   -3.0570    0.0000 C   0  0
   42.4620   -3.4700    0.0000 C   0  0
   41.7480   -3.0570    0.0000 C   0  0
   41.0330   -3.4700    0.0000 C   0  0
   40.3190   -3.0570    0.0000 C   0  0
   39.6040   -3.4700    0.0000 C   0  0
   38.8900   -3.0570    0.0000 C   0  0
   38.1760   -3.4700    0.0000 C   0  0
   37.4610   -3.0570    0.0000 C   0  0
   36.7470   -3.4700    0.0000 C   0  0
   36.0320   -3.0570    0.0000 C   0  0
   35.3180   -3.4700    0.0000 C   0  0
   35.3180   -4.2950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB09025

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15698

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.5320   -4.2810    0.0000 C   0  0
   33.5320   -3.4560    0.0000 C   0  0  1  0  0  0
   32.8170   -3.0430    0.0000 C   0  0
   32.8170   -4.6930    0.0000 O   0  0
   32.1030   -3.4560    0.0000 O   0  0
   34.2460   -3.0430    0.0000 O   0  0
   32.8170   -5.5180    0.0000 P   0  0
   33.6420   -5.5180    0.0000 O   0  0
   31.9920   -5.5180    0.0000 O   0  0
   32.8170   -6.3430    0.0000 O   0  0
   32.1030   -6.7560    0.0000 C   0  0
   32.1030   -7.5810    0.0000 C   0  0
   31.3880   -7.9930    0.0000 N   0  0
   25.6720   -7.1680    0.0000 C   0  0
   24.9580   -6.7560    0.0000 C   0  0
   24.9580   -5.9310    0.0000 C   0  0
   24.2440   -5.5180    0.0000 C   0  0
   24.2440   -4.6930    0.0000 C   0  0
   23.5290   -4.2810    0.0000 C   0  0
   23.5290   -3.4560    0.0000 C   0  0
   24.2440   -3.0430    0.0000 C   0  0
   24.9580   -3.4560    0.0000 C   0  0
   25.6720   -3.0430    0.0000 C   0  0
   26.3870   -3.4560    0.0000 C   0  0
   27.1020   -3.0430    0.0000 C   0  0
   27.8160   -3.4560    0.0000 C   0  0
   28.5300   -3.0430    0.0000 C   0  0
   29.2450   -3.4560    0.0000 C   0  0
   29.9590   -3.0430    0.0000 C   0  0
   30.6740   -3.4560    0.0000 C   0  0
   31.3880   -3.0430    0.0000 C   0  0
   31.3880   -2.2180    0.0000 O   0  0
   38.5330    1.9070    0.0000 C   0  0
   39.2480    1.4940    0.0000 C   0  0
   39.2480    0.6690    0.0000 C   0  0
   39.9620    0.2570    0.0000 C   0  0
   39.9620   -0.5680    0.0000 C   0  0
   40.6760   -0.9810    0.0000 C   0  0
   40.6760   -1.8060    0.0000 C   0  0
   41.3910   -2.2180    0.0000 C   0  0
   41.3910   -3.0430    0.0000 C   0  0
   40.6760   -3.4560    0.0000 C   0  0
   39.9620   -3.0430    0.0000 C   0  0
   39.2480   -3.4560    0.0000 C   0  0
   38.5330   -3.0430    0.0000 C   0  0
   37.8180   -3.4560    0.0000 C   0  0
   37.1040   -3.0430    0.0000 C   0  0
   36.3900   -3.4560    0.0000 C   0  0
   35.6750   -3.0430    0.0000 C   0  0
   34.9610   -3.4560    0.0000 C   0  0
   34.9610   -4.2810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB09026

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15699

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.6980   -4.3500    0.0000 C   0  0
   33.6980   -3.5250    0.0000 C   0  0  1  0  0  0
   32.9840   -3.1120    0.0000 C   0  0
   32.9840   -4.7620    0.0000 O   0  0
   32.2690   -3.5250    0.0000 O   0  0
   34.4130   -3.1120    0.0000 O   0  0
   32.9840   -5.5870    0.0000 P   0  0
   33.8090   -5.5870    0.0000 O   0  0
   32.1590   -5.5870    0.0000 O   0  0
   32.9840   -6.4120    0.0000 O   0  0
   32.2690   -6.8250    0.0000 C   0  0
   32.2690   -7.6500    0.0000 C   0  0
   31.5550   -8.0620    0.0000 N   0  0
   25.8390   -7.2370    0.0000 C   0  0
   25.1250   -6.8250    0.0000 C   0  0
   25.1250   -6.0000    0.0000 C   0  0
   24.4100   -5.5870    0.0000 C   0  0
   24.4100   -4.7620    0.0000 C   0  0
   23.6960   -4.3500    0.0000 C   0  0
   23.6960   -3.5250    0.0000 C   0  0
   24.4100   -3.1120    0.0000 C   0  0
   25.1250   -3.5250    0.0000 C   0  0
   25.8390   -3.1120    0.0000 C   0  0
   26.5540   -3.5250    0.0000 C   0  0
   27.2680   -3.1120    0.0000 C   0  0
   27.9820   -3.5250    0.0000 C   0  0
   28.6970   -3.1120    0.0000 C   0  0
   29.4120   -3.5250    0.0000 C   0  0
   30.1260   -3.1120    0.0000 C   0  0
   30.8400   -3.5250    0.0000 C   0  0
   31.5550   -3.1120    0.0000 C   0  0
   31.5550   -2.2870    0.0000 O   0  0
   38.7000   -0.6370    0.0000 C   0  0
   39.4140   -1.0500    0.0000 C   0  0
   40.1280   -0.6370    0.0000 C   0  0
   40.8430   -1.0500    0.0000 C   0  0
   41.5580   -0.6370    0.0000 C   0  0
   42.2720   -1.0500    0.0000 C   0  0
   42.2720   -1.8750    0.0000 C   0  0
   41.5580   -2.2870    0.0000 C   0  0
   41.5580   -3.1120    0.0000 C   0  0
   40.8430   -3.5250    0.0000 C   0  0
   40.1280   -3.1120    0.0000 C   0  0
   39.4140   -3.5250    0.0000 C   0  0
   38.7000   -3.1120    0.0000 C   0  0
   37.9850   -3.5250    0.0000 C   0  0
   37.2710   -3.1120    0.0000 C   0  0
   36.5560   -3.5250    0.0000 C   0  0
   35.8420   -3.1120    0.0000 C   0  0
   35.1270   -3.5250    0.0000 C   0  0
   35.1270   -4.3500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09027

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15700

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.1110   -8.8390    0.0000 C   0  0
   35.1110   -9.6640    0.0000 C   0  0  1  0  0  0
   34.3960  -10.0760    0.0000 C   0  0
   35.8250   -8.4260    0.0000 O   0  0
   33.6820   -9.6640    0.0000 O   0  0
   35.8250  -10.0760    0.0000 O   0  0
   35.8250   -7.6010    0.0000 P   0  0
   35.0000   -7.6010    0.0000 O   0  0
   36.6500   -7.6010    0.0000 O   0  0
   35.8250   -6.7760    0.0000 O   0  0
   36.5400   -6.3640    0.0000 C   0  0
   36.5400   -5.5390    0.0000 C   0  0
   37.2540   -5.1260    0.0000 N   0  0
   30.1100  -10.9010    0.0000 C   0  0
   29.3950  -11.3140    0.0000 C   0  0
   28.6810  -10.9010    0.0000 C   0  0
   27.9660  -11.3140    0.0000 C   0  0
   27.2520  -10.9010    0.0000 C   0  0
   26.5370  -11.3140    0.0000 C   0  0
   25.8230  -10.9010    0.0000 C   0  0
   25.8230  -10.0760    0.0000 C   0  0
   26.5370   -9.6640    0.0000 C   0  0
   27.2520  -10.0760    0.0000 C   0  0
   27.9660   -9.6640    0.0000 C   0  0
   28.6810  -10.0760    0.0000 C   0  0
   29.3950   -9.6640    0.0000 C   0  0
   30.1100  -10.0760    0.0000 C   0  0
   30.8240   -9.6640    0.0000 C   0  0
   31.5380  -10.0760    0.0000 C   0  0
   32.2530   -9.6640    0.0000 C   0  0
   32.9670  -10.0760    0.0000 C   0  0
   32.9670  -10.9010    0.0000 O   0  0
   37.9690   -8.8390    0.0000 C   0  0
   38.6830   -8.4260    0.0000 C   0  0
   38.6830   -7.6010    0.0000 C   0  0
   39.3980   -7.1890    0.0000 C   0  0
   39.3980   -6.3640    0.0000 C   0  0
   40.1120   -5.9510    0.0000 C   0  0
   40.8270   -6.3640    0.0000 C   0  0
   40.8270   -7.1890    0.0000 C   0  0
   41.5410   -7.6010    0.0000 C   0  0
   41.5410   -8.4260    0.0000 C   0  0
   40.8270   -8.8390    0.0000 C   0  0
   40.8270   -9.6640    0.0000 C   0  0
   40.1120  -10.0760    0.0000 C   0  0
   39.3980   -9.6640    0.0000 C   0  0
   38.6830  -10.0760    0.0000 C   0  0
   37.9690   -9.6640    0.0000 C   0  0
   37.2540  -10.0760    0.0000 C   0  0
   36.5400   -9.6640    0.0000 C   0  0
   36.5400   -8.8390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09028

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15701

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.6980   -4.2480    0.0000 C   0  0
   33.6980   -3.4230    0.0000 C   0  0  1  0  0  0
   32.9840   -3.0100    0.0000 C   0  0
   32.9840   -4.6600    0.0000 O   0  0
   32.2690   -3.4230    0.0000 O   0  0
   34.4130   -3.0100    0.0000 O   0  0
   32.9840   -5.4850    0.0000 P   0  0
   33.8090   -5.4850    0.0000 O   0  0
   32.1590   -5.4850    0.0000 O   0  0
   32.9840   -6.3100    0.0000 O   0  0
   32.2690   -6.7230    0.0000 C   0  0
   32.2690   -7.5480    0.0000 C   0  0
   31.5550   -7.9600    0.0000 N   0  0
   25.8390   -7.1350    0.0000 C   0  0
   25.1250   -6.7230    0.0000 C   0  0
   25.1250   -5.8980    0.0000 C   0  0
   24.4100   -5.4850    0.0000 C   0  0
   24.4100   -4.6600    0.0000 C   0  0
   23.6960   -4.2480    0.0000 C   0  0
   23.6960   -3.4230    0.0000 C   0  0
   24.4100   -3.0100    0.0000 C   0  0
   25.1250   -3.4230    0.0000 C   0  0
   25.8390   -3.0100    0.0000 C   0  0
   26.5540   -3.4230    0.0000 C   0  0
   27.2680   -3.0100    0.0000 C   0  0
   27.9820   -3.4230    0.0000 C   0  0
   28.6970   -3.0100    0.0000 C   0  0
   29.4120   -3.4230    0.0000 C   0  0
   30.1260   -3.0100    0.0000 C   0  0
   30.8400   -3.4230    0.0000 C   0  0
   31.5550   -3.0100    0.0000 C   0  0
   31.5550   -2.1850    0.0000 O   0  0
   39.4140    0.7020    0.0000 C   0  0
   40.1280    0.2900    0.0000 C   0  0
   40.8430    0.7020    0.0000 C   0  0
   41.5580    0.2900    0.0000 C   0  0
   41.5580   -0.5350    0.0000 C   0  0
   42.2720   -0.9480    0.0000 C   0  0
   42.2720   -1.7730    0.0000 C   0  0
   41.5580   -2.1850    0.0000 C   0  0
   41.5580   -3.0100    0.0000 C   0  0
   40.8430   -3.4230    0.0000 C   0  0
   40.1280   -3.0100    0.0000 C   0  0
   39.4140   -3.4230    0.0000 C   0  0
   38.7000   -3.0100    0.0000 C   0  0
   37.9850   -3.4230    0.0000 C   0  0
   37.2710   -3.0100    0.0000 C   0  0
   36.5560   -3.4230    0.0000 C   0  0
   35.8420   -3.0100    0.0000 C   0  0
   35.1270   -3.4230    0.0000 C   0  0
   35.1270   -4.2480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09029

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15702

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.1110   -8.7210    0.0000 C   0  0
   35.1110   -9.5460    0.0000 C   0  0  1  0  0  0
   34.3960   -9.9580    0.0000 C   0  0
   35.8250   -8.3080    0.0000 O   0  0
   33.6820   -9.5460    0.0000 O   0  0
   35.8250   -9.9580    0.0000 O   0  0
   35.8250   -7.4840    0.0000 P   0  0
   35.0000   -7.4840    0.0000 O   0  0
   36.6500   -7.4840    0.0000 O   0  0
   35.8250   -6.6580    0.0000 O   0  0
   36.5400   -6.2460    0.0000 C   0  0
   36.5400   -5.4210    0.0000 C   0  0
   37.2540   -5.0080    0.0000 N   0  0
   30.1100  -10.7840    0.0000 C   0  0
   29.3950  -11.1960    0.0000 C   0  0
   28.6810  -10.7840    0.0000 C   0  0
   27.9660  -11.1960    0.0000 C   0  0
   27.2520  -10.7840    0.0000 C   0  0
   26.5370  -11.1960    0.0000 C   0  0
   25.8230  -10.7840    0.0000 C   0  0
   25.8230   -9.9580    0.0000 C   0  0
   26.5370   -9.5460    0.0000 C   0  0
   27.2520   -9.9580    0.0000 C   0  0
   27.9660   -9.5460    0.0000 C   0  0
   28.6810   -9.9580    0.0000 C   0  0
   29.3950   -9.5460    0.0000 C   0  0
   30.1100   -9.9580    0.0000 C   0  0
   30.8240   -9.5460    0.0000 C   0  0
   31.5380   -9.9580    0.0000 C   0  0
   32.2530   -9.5460    0.0000 C   0  0
   32.9670   -9.9580    0.0000 C   0  0
   32.9670  -10.7840    0.0000 O   0  0
   37.2540   -7.4840    0.0000 C   0  0
   37.9690   -7.0710    0.0000 C   0  0
   37.9690   -6.2460    0.0000 C   0  0
   38.6830   -5.8340    0.0000 C   0  0
   39.3980   -6.2460    0.0000 C   0  0
   40.1120   -5.8340    0.0000 C   0  0
   40.8270   -6.2460    0.0000 C   0  0
   40.8270   -7.0710    0.0000 C   0  0
   41.5410   -7.4840    0.0000 C   0  0
   41.5410   -8.3080    0.0000 C   0  0
   40.8270   -8.7210    0.0000 C   0  0
   40.8270   -9.5460    0.0000 C   0  0
   40.1120   -9.9580    0.0000 C   0  0
   39.3980   -9.5460    0.0000 C   0  0
   38.6830   -9.9580    0.0000 C   0  0
   37.9690   -9.5460    0.0000 C   0  0
   37.2540   -9.9580    0.0000 C   0  0
   36.5400   -9.5460    0.0000 C   0  0
   36.5400   -8.7210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09030

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15703

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.8980  -10.1210    0.0000 C   0  0
   35.8980  -10.9460    0.0000 C   0  0  1  0  0  0
   35.1830  -11.3590    0.0000 C   0  0
   36.6120   -9.7090    0.0000 O   0  0
   34.4690  -10.9460    0.0000 O   0  0
   36.6120  -11.3590    0.0000 O   0  0
   36.6120   -8.8840    0.0000 P   0  0
   35.7870   -8.8840    0.0000 O   0  0
   37.4370   -8.8840    0.0000 O   0  0
   36.6120   -8.0590    0.0000 O   0  0
   37.3260   -7.6460    0.0000 C   0  0
   37.3260   -6.8210    0.0000 C   0  0
   38.0410   -6.4090    0.0000 N   0  0
   30.8960  -12.1840    0.0000 C   0  0
   30.1820  -12.5960    0.0000 C   0  0
   29.4670  -12.1840    0.0000 C   0  0
   28.7530  -12.5960    0.0000 C   0  0
   28.0380  -12.1840    0.0000 C   0  0
   27.3240  -12.5960    0.0000 C   0  0
   26.6090  -12.1840    0.0000 C   0  0
   26.6090  -11.3590    0.0000 C   0  0
   27.3240  -10.9460    0.0000 C   0  0
   28.0380  -11.3590    0.0000 C   0  0
   28.7530  -10.9460    0.0000 C   0  0
   29.4670  -11.3590    0.0000 C   0  0
   30.1820  -10.9460    0.0000 C   0  0
   30.8960  -11.3590    0.0000 C   0  0
   31.6110  -10.9460    0.0000 C   0  0
   32.3250  -11.3590    0.0000 C   0  0
   33.0400  -10.9460    0.0000 C   0  0
   33.7540  -11.3590    0.0000 C   0  0
   33.7540  -12.1840    0.0000 O   0  0
   50.9010  -11.3590    0.0000 C   0  0
   50.1870  -10.9460    0.0000 C   0  0
   49.4720  -11.3590    0.0000 C   0  0
   48.7580  -10.9460    0.0000 C   0  0
   48.0440  -11.3590    0.0000 C   0  0
   47.3290  -10.9460    0.0000 C   0  0
   46.6150  -11.3590    0.0000 C   0  0
   45.9000  -10.9460    0.0000 C   0  0
   45.1860  -11.3590    0.0000 C   0  0
   44.4710  -10.9460    0.0000 C   0  0
   43.7570  -11.3590    0.0000 C   0  0
   43.0420  -10.9460    0.0000 C   0  0
   42.3280  -11.3590    0.0000 C   0  0
   41.6130  -10.9460    0.0000 C   0  0
   40.8990  -11.3590    0.0000 C   0  0
   40.1840  -10.9460    0.0000 C   0  0
   39.4700  -11.3590    0.0000 C   0  0
   38.7550  -10.9460    0.0000 C   0  0
   38.0410  -11.3590    0.0000 C   0  0
   37.3260  -10.9460    0.0000 C   0  0
   37.3260  -10.1210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:0)

> <Source_Id>
HMDB09031

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15704

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.6710   -4.0150    0.0000 C   0  0
   33.6710   -3.1900    0.0000 C   0  0  1  0  0  0
   32.9560   -2.7770    0.0000 C   0  0
   32.9560   -4.4270    0.0000 O   0  0
   32.2420   -3.1900    0.0000 O   0  0
   34.3850   -2.7770    0.0000 O   0  0
   32.9560   -5.2520    0.0000 P   0  0
   33.7810   -5.2520    0.0000 O   0  0
   32.1310   -5.2520    0.0000 O   0  0
   32.9560   -6.0770    0.0000 O   0  0
   32.2420   -6.4900    0.0000 C   0  0
   32.2420   -7.3150    0.0000 C   0  0
   31.5270   -7.7270    0.0000 N   0  0
   25.8110   -6.9020    0.0000 C   0  0
   25.0970   -6.4900    0.0000 C   0  0
   25.0970   -5.6650    0.0000 C   0  0
   24.3820   -5.2520    0.0000 C   0  0
   24.3820   -4.4270    0.0000 C   0  0
   23.6680   -4.0150    0.0000 C   0  0
   23.6680   -3.1900    0.0000 C   0  0
   24.3820   -2.7770    0.0000 C   0  0
   25.0970   -3.1900    0.0000 C   0  0
   25.8110   -2.7770    0.0000 C   0  0
   26.5260   -3.1900    0.0000 C   0  0
   27.2400   -2.7770    0.0000 C   0  0
   27.9550   -3.1900    0.0000 C   0  0
   28.6690   -2.7770    0.0000 C   0  0
   29.3840   -3.1900    0.0000 C   0  0
   30.0980   -2.7770    0.0000 C   0  0
   30.8130   -3.1900    0.0000 C   0  0
   31.5270   -2.7770    0.0000 C   0  0
   31.5270   -1.9520    0.0000 O   0  0
   40.1010    2.1730    0.0000 C   0  0
   40.8150    1.7600    0.0000 C   0  0
   40.8150    0.9350    0.0000 C   0  0
   41.5300    0.5230    0.0000 C   0  0
   41.5300   -0.3020    0.0000 C   0  0
   42.2440   -0.7150    0.0000 C   0  0
   42.2440   -1.5400    0.0000 C   0  0
   42.9590   -1.9520    0.0000 C   0  0
   42.9590   -2.7770    0.0000 C   0  0
   42.2440   -3.1900    0.0000 C   0  0
   41.5300   -2.7770    0.0000 C   0  0
   40.8150   -3.1900    0.0000 C   0  0
   40.1010   -2.7770    0.0000 C   0  0
   39.3860   -3.1900    0.0000 C   0  0
   38.6720   -2.7770    0.0000 C   0  0
   37.9570   -3.1900    0.0000 C   0  0
   37.2430   -2.7770    0.0000 C   0  0
   36.5280   -3.1900    0.0000 C   0  0
   35.8140   -2.7770    0.0000 C   0  0
   35.1000   -3.1900    0.0000 C   0  0
   35.1000   -4.0150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:1(11Z))

> <Source_Id>
HMDB09032

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15705

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.8310   -4.0810    0.0000 C   0  0
   33.8310   -3.2560    0.0000 C   0  0  1  0  0  0
   33.1160   -2.8430    0.0000 C   0  0
   33.1160   -4.4930    0.0000 O   0  0
   32.4020   -3.2560    0.0000 O   0  0
   34.5460   -2.8430    0.0000 O   0  0
   33.1160   -5.3180    0.0000 P   0  0
   33.9420   -5.3180    0.0000 O   0  0
   32.2920   -5.3180    0.0000 O   0  0
   33.1160   -6.1430    0.0000 O   0  0
   32.4020   -6.5560    0.0000 C   0  0
   32.4020   -7.3810    0.0000 C   0  0
   31.6880   -7.7930    0.0000 N   0  0
   25.9720   -6.9680    0.0000 C   0  0
   25.2570   -6.5560    0.0000 C   0  0
   25.2570   -5.7310    0.0000 C   0  0
   24.5430   -5.3180    0.0000 C   0  0
   24.5430   -4.4930    0.0000 C   0  0
   23.8280   -4.0810    0.0000 C   0  0
   23.8280   -3.2560    0.0000 C   0  0
   24.5430   -2.8430    0.0000 C   0  0
   25.2570   -3.2560    0.0000 C   0  0
   25.9720   -2.8430    0.0000 C   0  0
   26.6860   -3.2560    0.0000 C   0  0
   27.4010   -2.8430    0.0000 C   0  0
   28.1150   -3.2560    0.0000 C   0  0
   28.8300   -2.8430    0.0000 C   0  0
   29.5440   -3.2560    0.0000 C   0  0
   30.2590   -2.8430    0.0000 C   0  0
   30.9730   -3.2560    0.0000 C   0  0
   31.6880   -2.8430    0.0000 C   0  0
   31.6880   -2.0180    0.0000 O   0  0
   40.2610   -0.3680    0.0000 C   0  0
   40.9760   -0.7810    0.0000 C   0  0
   41.6900   -0.3680    0.0000 C   0  0
   42.4050   -0.7810    0.0000 C   0  0
   43.1190   -0.3680    0.0000 C   0  0
   43.8340   -0.7810    0.0000 C   0  0
   43.8340   -1.6060    0.0000 C   0  0
   43.1190   -2.0180    0.0000 C   0  0
   43.1190   -2.8430    0.0000 C   0  0
   42.4050   -3.2560    0.0000 C   0  0
   41.6900   -2.8430    0.0000 C   0  0
   40.9760   -3.2560    0.0000 C   0  0
   40.2610   -2.8430    0.0000 C   0  0
   39.5470   -3.2560    0.0000 C   0  0
   38.8320   -2.8430    0.0000 C   0  0
   38.1180   -3.2560    0.0000 C   0  0
   37.4030   -2.8430    0.0000 C   0  0
   36.6890   -3.2560    0.0000 C   0  0
   35.9740   -2.8430    0.0000 C   0  0
   35.2600   -3.2560    0.0000 C   0  0
   35.2600   -4.0810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09033

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15706

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.2960   -8.3130    0.0000 C   0  0
   20.5560   -8.6790    0.0000 C   0  0  1  0  0  0
   19.8700   -8.2220    0.0000 C   0  0
   21.9820   -8.7700    0.0000 O   0  0
   19.1300   -8.5880    0.0000 O   0  0
   20.5040   -9.5020    0.0000 O   0  0
   22.7220   -8.4040    0.0000 P   0  0
   23.0880   -9.1440    0.0000 O   0  0
   22.3560   -7.6650    0.0000 O   0  0
   23.4610   -8.0390    0.0000 O   0  0
   24.1480   -8.4960    0.0000 C   0  0
   24.8870   -8.1300    0.0000 C   0  0
   25.5740   -8.5880    0.0000 N   0  0
   12.4760  -11.8810    0.0000 C   0  0
   11.7890  -11.4230    0.0000 C   0  0
   11.8420  -10.6000    0.0000 C   0  0
   11.1550  -10.1430    0.0000 C   0  0
   11.2080   -9.3190    0.0000 C   0  0
   10.5220   -8.8620    0.0000 C   0  0
   10.5740   -8.0390    0.0000 C   0  0
   11.3140   -7.6730    0.0000 C   0  0
   12.0000   -8.1300    0.0000 C   0  0
   12.7400   -7.7640    0.0000 C   0  0
   13.4260   -8.2220    0.0000 C   0  0
   14.1660   -7.8560    0.0000 C   0  0
   14.8520   -8.3130    0.0000 C   0  0
   15.5920   -7.9470    0.0000 C   0  0
   16.2780   -8.4040    0.0000 C   0  0
   17.0180   -8.0390    0.0000 C   0  0
   17.7040   -8.4960    0.0000 C   0  0
   18.4440   -8.1300    0.0000 C   0  0
   18.4970   -7.3070    0.0000 O   0  0
   26.6830  -13.6190    0.0000 C   0  0
   25.9440  -13.9850    0.0000 C   0  0
   25.2570  -13.5270    0.0000 C   0  0
   24.5180  -13.8930    0.0000 C   0  0
   23.8310  -13.4360    0.0000 C   0  0
   23.0920  -13.8020    0.0000 C   0  0
   22.4050  -13.3440    0.0000 C   0  0
   21.6660  -13.7100    0.0000 C   0  0
   21.6130  -14.5340    0.0000 C   0  0
   20.8730  -14.9000    0.0000 C   0  0
   20.1870  -14.4420    0.0000 C   0  0
   19.4470  -14.8080    0.0000 C   0  0
   18.7610  -14.3510    0.0000 C   0  0
   18.8140  -13.5270    0.0000 C   0  0
   18.1270  -13.0700    0.0000 C   0  0
   18.1800  -12.2470    0.0000 C   0  0
   18.9190  -11.8810    0.0000 C   0  0
   18.9720  -11.0570    0.0000 C   0  0
   19.7110  -10.6920    0.0000 C   0  0
   19.7640   -9.8680    0.0000 C   0  0
   19.0780   -9.4110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09034

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15707

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.2330   -9.1740    0.0000 C   0  0
   35.2330   -9.9990    0.0000 C   0  0  1  0  0  0
   34.5180  -10.4120    0.0000 C   0  0
   35.9470   -8.7620    0.0000 O   0  0
   33.8040   -9.9990    0.0000 O   0  0
   35.9470  -10.4120    0.0000 O   0  0
   35.9470   -7.9370    0.0000 P   0  0
   35.1220   -7.9370    0.0000 O   0  0
   36.7720   -7.9370    0.0000 O   0  0
   35.9470   -7.1120    0.0000 O   0  0
   36.6620   -6.6990    0.0000 C   0  0
   36.6620   -5.8740    0.0000 C   0  0
   37.3760   -5.4620    0.0000 N   0  0
   30.2320  -11.2370    0.0000 C   0  0
   29.5170  -11.6490    0.0000 C   0  0
   28.8030  -11.2370    0.0000 C   0  0
   28.0880  -11.6490    0.0000 C   0  0
   27.3740  -11.2370    0.0000 C   0  0
   26.6590  -11.6490    0.0000 C   0  0
   25.9450  -11.2370    0.0000 C   0  0
   25.9450  -10.4120    0.0000 C   0  0
   26.6590   -9.9990    0.0000 C   0  0
   27.3740  -10.4120    0.0000 C   0  0
   28.0880   -9.9990    0.0000 C   0  0
   28.8030  -10.4120    0.0000 C   0  0
   29.5170   -9.9990    0.0000 C   0  0
   30.2320  -10.4120    0.0000 C   0  0
   30.9460   -9.9990    0.0000 C   0  0
   31.6610  -10.4120    0.0000 C   0  0
   32.3750   -9.9990    0.0000 C   0  0
   33.0900  -10.4120    0.0000 C   0  0
   33.0900  -11.2370    0.0000 O   0  0
   39.5200   -9.1740    0.0000 C   0  0
   40.2340   -8.7620    0.0000 C   0  0
   40.2340   -7.9370    0.0000 C   0  0
   40.9490   -7.5240    0.0000 C   0  0
   40.9490   -6.6990    0.0000 C   0  0
   41.6630   -6.2870    0.0000 C   0  0
   42.3780   -6.6990    0.0000 C   0  0
   42.3780   -7.5240    0.0000 C   0  0
   43.0920   -7.9370    0.0000 C   0  0
   43.0920   -8.7620    0.0000 C   0  0
   42.3780   -9.1740    0.0000 C   0  0
   42.3780   -9.9990    0.0000 C   0  0
   41.6630  -10.4120    0.0000 C   0  0
   40.9490   -9.9990    0.0000 C   0  0
   40.2340  -10.4120    0.0000 C   0  0
   39.5200   -9.9990    0.0000 C   0  0
   38.8050  -10.4120    0.0000 C   0  0
   38.0910   -9.9990    0.0000 C   0  0
   37.3760  -10.4120    0.0000 C   0  0
   36.6620   -9.9990    0.0000 C   0  0
   36.6620   -9.1740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09035

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15708

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.7540   -8.1810    0.0000 C   0  0
   21.0150   -8.5470    0.0000 C   0  0  1  0  0  0
   20.3280   -8.0890    0.0000 C   0  0
   22.4410   -8.6380    0.0000 O   0  0
   19.5890   -8.4550    0.0000 O   0  0
   20.9620   -9.3700    0.0000 O   0  0
   23.1800   -8.2720    0.0000 P   0  0
   23.5460   -9.0120    0.0000 O   0  0
   22.8140   -7.5330    0.0000 O   0  0
   23.9200   -7.9060    0.0000 O   0  0
   24.6060   -8.3640    0.0000 C   0  0
   25.3460   -7.9980    0.0000 C   0  0
   26.0320   -8.4550    0.0000 N   0  0
   12.9340  -11.7480    0.0000 C   0  0
   12.2470  -11.2910    0.0000 C   0  0
   12.3000  -10.4680    0.0000 C   0  0
   11.6140  -10.0100    0.0000 C   0  0
   11.6660   -9.1870    0.0000 C   0  0
   10.9800   -8.7300    0.0000 C   0  0
   11.0330   -7.9060    0.0000 C   0  0
   11.7720   -7.5400    0.0000 C   0  0
   12.4590   -7.9980    0.0000 C   0  0
   13.1980   -7.6320    0.0000 C   0  0
   13.8850   -8.0890    0.0000 C   0  0
   14.6240   -7.7230    0.0000 C   0  0
   15.3110   -8.1810    0.0000 C   0  0
   16.0500   -7.8150    0.0000 C   0  0
   16.7370   -8.2720    0.0000 C   0  0
   17.4760   -7.9060    0.0000 C   0  0
   18.1630   -8.3640    0.0000 C   0  0
   18.9020   -7.9980    0.0000 C   0  0
   18.9550   -7.1740    0.0000 O   0  0
   20.0110  -13.0290    0.0000 C   0  0
   20.0640  -12.2060    0.0000 C   0  0
   20.8030  -11.8400    0.0000 C   0  0
   21.4900  -12.2970    0.0000 C   0  0
   22.2290  -11.9310    0.0000 C   0  0
   22.9160  -12.3890    0.0000 C   0  0
   22.8630  -13.2120    0.0000 C   0  0
   22.1240  -13.5780    0.0000 C   0  0
   22.0710  -14.4010    0.0000 C   0  0
   21.3320  -14.7670    0.0000 C   0  0
   20.6450  -14.3100    0.0000 C   0  0
   19.9060  -14.6760    0.0000 C   0  0
   19.2190  -14.2180    0.0000 C   0  0
   19.2720  -13.3950    0.0000 C   0  0
   18.5850  -12.9380    0.0000 C   0  0
   18.6380  -12.1140    0.0000 C   0  0
   19.3770  -11.7480    0.0000 C   0  0
   19.4300  -10.9250    0.0000 C   0  0
   20.1700  -10.5590    0.0000 C   0  0
   20.2220   -9.7360    0.0000 C   0  0
   19.5360   -9.2780    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15709

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.2330   -9.0610    0.0000 C   0  0
   35.2330   -9.8860    0.0000 C   0  0  1  0  0  0
   34.5180  -10.2980    0.0000 C   0  0
   35.9470   -8.6480    0.0000 O   0  0
   33.8040   -9.8860    0.0000 O   0  0
   35.9470  -10.2980    0.0000 O   0  0
   35.9470   -7.8230    0.0000 P   0  0
   35.1220   -7.8230    0.0000 O   0  0
   36.7720   -7.8230    0.0000 O   0  0
   35.9470   -6.9980    0.0000 O   0  0
   36.6620   -6.5860    0.0000 C   0  0
   36.6620   -5.7610    0.0000 C   0  0
   37.3760   -5.3480    0.0000 N   0  0
   30.2320  -11.1230    0.0000 C   0  0
   29.5170  -11.5360    0.0000 C   0  0
   28.8030  -11.1230    0.0000 C   0  0
   28.0880  -11.5360    0.0000 C   0  0
   27.3740  -11.1230    0.0000 C   0  0
   26.6590  -11.5360    0.0000 C   0  0
   25.9450  -11.1230    0.0000 C   0  0
   25.9450  -10.2980    0.0000 C   0  0
   26.6590   -9.8860    0.0000 C   0  0
   27.3740  -10.2980    0.0000 C   0  0
   28.0880   -9.8860    0.0000 C   0  0
   28.8030  -10.2980    0.0000 C   0  0
   29.5170   -9.8860    0.0000 C   0  0
   30.2320  -10.2980    0.0000 C   0  0
   30.9460   -9.8860    0.0000 C   0  0
   31.6610  -10.2980    0.0000 C   0  0
   32.3750   -9.8860    0.0000 C   0  0
   33.0900  -10.2980    0.0000 C   0  0
   33.0900  -11.1230    0.0000 O   0  0
   38.8050   -7.8230    0.0000 C   0  0
   39.5200   -7.4110    0.0000 C   0  0
   39.5200   -6.5860    0.0000 C   0  0
   40.2340   -6.1730    0.0000 C   0  0
   40.9490   -6.5860    0.0000 C   0  0
   41.6630   -6.1730    0.0000 C   0  0
   42.3780   -6.5860    0.0000 C   0  0
   42.3780   -7.4110    0.0000 C   0  0
   43.0920   -7.8230    0.0000 C   0  0
   43.0920   -8.6480    0.0000 C   0  0
   42.3780   -9.0610    0.0000 C   0  0
   42.3780   -9.8860    0.0000 C   0  0
   41.6630  -10.2980    0.0000 C   0  0
   40.9490   -9.8860    0.0000 C   0  0
   40.2340  -10.2980    0.0000 C   0  0
   39.5200   -9.8860    0.0000 C   0  0
   38.8050  -10.2980    0.0000 C   0  0
   38.0910   -9.8860    0.0000 C   0  0
   37.3760  -10.2980    0.0000 C   0  0
   36.6620   -9.8860    0.0000 C   0  0
   36.6620   -9.0610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09037

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15710

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.7540   -8.2940    0.0000 C   0  0
   21.0150   -8.6600    0.0000 C   0  0  1  0  0  0
   20.3280   -8.2030    0.0000 C   0  0
   22.4410   -8.7520    0.0000 O   0  0
   19.5890   -8.5690    0.0000 O   0  0
   20.9620   -9.4830    0.0000 O   0  0
   23.1800   -8.3860    0.0000 P   0  0
   23.5460   -9.1250    0.0000 O   0  0
   22.8140   -7.6460    0.0000 O   0  0
   23.9200   -8.0200    0.0000 O   0  0
   24.6060   -8.4770    0.0000 C   0  0
   25.3460   -8.1110    0.0000 C   0  0
   26.0320   -8.5690    0.0000 N   0  0
   12.9340  -11.8620    0.0000 C   0  0
   12.2470  -11.4040    0.0000 C   0  0
   12.3000  -10.5810    0.0000 C   0  0
   11.6140  -10.1240    0.0000 C   0  0
   11.6660   -9.3000    0.0000 C   0  0
   10.9800   -8.8430    0.0000 C   0  0
   11.0330   -8.0200    0.0000 C   0  0
   11.7720   -7.6540    0.0000 C   0  0
   12.4590   -8.1110    0.0000 C   0  0
   13.1980   -7.7450    0.0000 C   0  0
   13.8850   -8.2030    0.0000 C   0  0
   14.6240   -7.8370    0.0000 C   0  0
   15.3110   -8.2940    0.0000 C   0  0
   16.0500   -7.9280    0.0000 C   0  0
   16.7370   -8.3860    0.0000 C   0  0
   17.4760   -8.0200    0.0000 C   0  0
   18.1630   -8.4770    0.0000 C   0  0
   18.9020   -8.1110    0.0000 C   0  0
   18.9550   -7.2880    0.0000 O   0  0
   20.8030  -11.9530    0.0000 C   0  0
   20.8560  -11.1300    0.0000 C   0  0
   21.5960  -10.7640    0.0000 C   0  0
   22.2820  -11.2220    0.0000 C   0  0
   22.2290  -12.0450    0.0000 C   0  0
   22.9160  -12.5020    0.0000 C   0  0
   22.8630  -13.3260    0.0000 C   0  0
   22.1240  -13.6920    0.0000 C   0  0
   22.0710  -14.5150    0.0000 C   0  0
   21.3320  -14.8810    0.0000 C   0  0
   20.6450  -14.4230    0.0000 C   0  0
   19.9060  -14.7890    0.0000 C   0  0
   19.2190  -14.3320    0.0000 C   0  0
   19.2720  -13.5080    0.0000 C   0  0
   18.5850  -13.0510    0.0000 C   0  0
   18.6380  -12.2280    0.0000 C   0  0
   19.3770  -11.8620    0.0000 C   0  0
   19.4300  -11.0390    0.0000 C   0  0
   20.1700  -10.6730    0.0000 C   0  0
   20.2220   -9.8490    0.0000 C   0  0
   19.5360   -9.3920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09038

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15711

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.9800  -10.4240    0.0000 C   0  0
   35.9800  -11.2490    0.0000 C   0  0  1  0  0  0
   35.2660  -11.6620    0.0000 C   0  0
   36.6950  -10.0120    0.0000 O   0  0
   34.5510  -11.2490    0.0000 O   0  0
   36.6950  -11.6620    0.0000 O   0  0
   36.6950   -9.1870    0.0000 P   0  0
   35.8700   -9.1870    0.0000 O   0  0
   37.5200   -9.1870    0.0000 O   0  0
   36.6950   -8.3620    0.0000 O   0  0
   37.4090   -7.9490    0.0000 C   0  0
   37.4090   -7.1240    0.0000 C   0  0
   38.1240   -6.7120    0.0000 N   0  0
   30.9790  -12.4870    0.0000 C   0  0
   30.2650  -12.8990    0.0000 C   0  0
   29.5500  -12.4870    0.0000 C   0  0
   28.8360  -12.8990    0.0000 C   0  0
   28.1210  -12.4870    0.0000 C   0  0
   27.4070  -12.8990    0.0000 C   0  0
   26.6920  -12.4870    0.0000 C   0  0
   26.6920  -11.6620    0.0000 C   0  0
   27.4070  -11.2490    0.0000 C   0  0
   28.1210  -11.6620    0.0000 C   0  0
   28.8360  -11.2490    0.0000 C   0  0
   29.5500  -11.6620    0.0000 C   0  0
   30.2650  -11.2490    0.0000 C   0  0
   30.9790  -11.6620    0.0000 C   0  0
   31.6940  -11.2490    0.0000 C   0  0
   32.4080  -11.6620    0.0000 C   0  0
   33.1220  -11.2490    0.0000 C   0  0
   33.8370  -11.6620    0.0000 C   0  0
   33.8370  -12.4870    0.0000 O   0  0
   52.4130  -11.6620    0.0000 C   0  0
   51.6990  -11.2490    0.0000 C   0  0
   50.9840  -11.6620    0.0000 C   0  0
   50.2700  -11.2490    0.0000 C   0  0
   49.5550  -11.6620    0.0000 C   0  0
   48.8410  -11.2490    0.0000 C   0  0
   48.1260  -11.6620    0.0000 C   0  0
   47.4120  -11.2490    0.0000 C   0  0
   46.6970  -11.6620    0.0000 C   0  0
   45.9830  -11.2490    0.0000 C   0  0
   45.2680  -11.6620    0.0000 C   0  0
   44.5540  -11.2490    0.0000 C   0  0
   43.8400  -11.6620    0.0000 C   0  0
   43.1250  -11.2490    0.0000 C   0  0
   42.4110  -11.6620    0.0000 C   0  0
   41.6960  -11.2490    0.0000 C   0  0
   40.9820  -11.6620    0.0000 C   0  0
   40.2670  -11.2490    0.0000 C   0  0
   39.5530  -11.6620    0.0000 C   0  0
   38.8380  -11.2490    0.0000 C   0  0
   38.1240  -11.6620    0.0000 C   0  0
   37.4090  -11.2490    0.0000 C   0  0
   37.4090  -10.4240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:0)
LMGP02010160

> <Source_Id>
HMDB09039
LMGP02010160

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15712

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.7930   -3.7420    0.0000 C   0  0
   33.7930   -2.9170    0.0000 C   0  0  1  0  0  0
   33.0780   -2.5040    0.0000 C   0  0
   33.0780   -4.1540    0.0000 O   0  0
   32.3640   -2.9170    0.0000 O   0  0
   34.5070   -2.5040    0.0000 O   0  0
   33.0780   -4.9790    0.0000 P   0  0
   33.9030   -4.9790    0.0000 O   0  0
   32.2530   -4.9790    0.0000 O   0  0
   33.0780   -5.8040    0.0000 O   0  0
   32.3640   -6.2170    0.0000 C   0  0
   32.3640   -7.0420    0.0000 C   0  0
   31.6490   -7.4540    0.0000 N   0  0
   25.9340   -6.6290    0.0000 C   0  0
   25.2190   -6.2170    0.0000 C   0  0
   25.2190   -5.3920    0.0000 C   0  0
   24.5050   -4.9790    0.0000 C   0  0
   24.5050   -4.1540    0.0000 C   0  0
   23.7900   -3.7420    0.0000 C   0  0
   23.7900   -2.9170    0.0000 C   0  0
   24.5050   -2.5040    0.0000 C   0  0
   25.2190   -2.9170    0.0000 C   0  0
   25.9340   -2.5040    0.0000 C   0  0
   26.6480   -2.9170    0.0000 C   0  0
   27.3620   -2.5040    0.0000 C   0  0
   28.0770   -2.9170    0.0000 C   0  0
   28.7910   -2.5040    0.0000 C   0  0
   29.5060   -2.9170    0.0000 C   0  0
   30.2200   -2.5040    0.0000 C   0  0
   30.9350   -2.9170    0.0000 C   0  0
   31.6490   -2.5040    0.0000 C   0  0
   31.6490   -1.6790    0.0000 O   0  0
   41.6520    2.4460    0.0000 C   0  0
   42.3660    2.0330    0.0000 C   0  0
   42.3660    1.2080    0.0000 C   0  0
   43.0810    0.7960    0.0000 C   0  0
   43.0810   -0.0290    0.0000 C   0  0
   43.7950   -0.4420    0.0000 C   0  0
   43.7950   -1.2670    0.0000 C   0  0
   44.5100   -1.6790    0.0000 C   0  0
   44.5100   -2.5040    0.0000 C   0  0
   43.7950   -2.9170    0.0000 C   0  0
   43.0810   -2.5040    0.0000 C   0  0
   42.3660   -2.9170    0.0000 C   0  0
   41.6520   -2.5040    0.0000 C   0  0
   40.9370   -2.9170    0.0000 C   0  0
   40.2230   -2.5040    0.0000 C   0  0
   39.5080   -2.9170    0.0000 C   0  0
   38.7940   -2.5040    0.0000 C   0  0
   38.0800   -2.9170    0.0000 C   0  0
   37.3650   -2.5040    0.0000 C   0  0
   36.6510   -2.9170    0.0000 C   0  0
   35.9360   -2.5040    0.0000 C   0  0
   35.2220   -2.9170    0.0000 C   0  0
   35.2220   -3.7420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:1(13Z))

> <Source_Id>
HMDB09040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15713

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.9470   -3.8060    0.0000 C   0  0
   33.9470   -2.9810    0.0000 C   0  0  1  0  0  0
   33.2330   -2.5680    0.0000 C   0  0
   33.2330   -4.2180    0.0000 O   0  0
   32.5180   -2.9810    0.0000 O   0  0
   34.6620   -2.5680    0.0000 O   0  0
   33.2330   -5.0430    0.0000 P   0  0
   34.0580   -5.0430    0.0000 O   0  0
   32.4080   -5.0430    0.0000 O   0  0
   33.2330   -5.8680    0.0000 O   0  0
   32.5180   -6.2810    0.0000 C   0  0
   32.5180   -7.1060    0.0000 C   0  0
   31.8040   -7.5180    0.0000 N   0  0
   26.0880   -6.6930    0.0000 C   0  0
   25.3740   -6.2810    0.0000 C   0  0
   25.3740   -5.4560    0.0000 C   0  0
   24.6590   -5.0430    0.0000 C   0  0
   24.6590   -4.2180    0.0000 C   0  0
   23.9450   -3.8060    0.0000 C   0  0
   23.9450   -2.9810    0.0000 C   0  0
   24.6590   -2.5680    0.0000 C   0  0
   25.3740   -2.9810    0.0000 C   0  0
   26.0880   -2.5680    0.0000 C   0  0
   26.8030   -2.9810    0.0000 C   0  0
   27.5170   -2.5680    0.0000 C   0  0
   28.2320   -2.9810    0.0000 C   0  0
   28.9460   -2.5680    0.0000 C   0  0
   29.6610   -2.9810    0.0000 C   0  0
   30.3750   -2.5680    0.0000 C   0  0
   31.0900   -2.9810    0.0000 C   0  0
   31.8040   -2.5680    0.0000 C   0  0
   31.8040   -1.7430    0.0000 O   0  0
   41.8070   -0.0930    0.0000 C   0  0
   42.5210   -0.5060    0.0000 C   0  0
   43.2360   -0.0930    0.0000 C   0  0
   43.9500   -0.5060    0.0000 C   0  0
   44.6640   -0.0930    0.0000 C   0  0
   45.3790   -0.5060    0.0000 C   0  0
   45.3790   -1.3310    0.0000 C   0  0
   44.6640   -1.7430    0.0000 C   0  0
   44.6640   -2.5680    0.0000 C   0  0
   43.9500   -2.9810    0.0000 C   0  0
   43.2360   -2.5680    0.0000 C   0  0
   42.5210   -2.9810    0.0000 C   0  0
   41.8070   -2.5680    0.0000 C   0  0
   41.0920   -2.9810    0.0000 C   0  0
   40.3780   -2.5680    0.0000 C   0  0
   39.6630   -2.9810    0.0000 C   0  0
   38.9490   -2.5680    0.0000 C   0  0
   38.2340   -2.9810    0.0000 C   0  0
   37.5200   -2.5680    0.0000 C   0  0
   36.8050   -2.9810    0.0000 C   0  0
   36.0910   -2.5680    0.0000 C   0  0
   35.3760   -2.9810    0.0000 C   0  0
   35.3760   -3.8060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09041

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15714

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   32.8870   -4.0680    0.0000 C   0  0
   32.8870   -3.2430    0.0000 C   0  0  1  0  0  0
   32.1720   -2.8310    0.0000 C   0  0
   32.1720   -4.4810    0.0000 O   0  0
   31.4580   -3.2430    0.0000 O   0  0
   33.6010   -2.8310    0.0000 O   0  0
   32.1720   -5.3060    0.0000 P   0  0
   32.9970   -5.3060    0.0000 O   0  0
   31.3470   -5.3060    0.0000 O   0  0
   32.1720   -6.1310    0.0000 O   0  0
   31.4580   -6.5430    0.0000 C   0  0
   31.4580   -7.3680    0.0000 C   0  0
   30.7430   -7.7810    0.0000 N   0  0
   25.0280   -6.9560    0.0000 C   0  0
   24.3130   -6.5430    0.0000 C   0  0
   24.3130   -5.7180    0.0000 C   0  0
   23.5990   -5.3060    0.0000 C   0  0
   23.5990   -4.4810    0.0000 C   0  0
   22.8840   -4.0680    0.0000 C   0  0
   22.8840   -3.2430    0.0000 C   0  0
   23.5990   -2.8310    0.0000 C   0  0
   24.3130   -3.2430    0.0000 C   0  0
   25.0280   -2.8310    0.0000 C   0  0
   25.7420   -3.2430    0.0000 C   0  0
   26.4560   -2.8310    0.0000 C   0  0
   27.1710   -3.2430    0.0000 C   0  0
   27.8850   -2.8310    0.0000 C   0  0
   28.6000   -3.2430    0.0000 C   0  0
   29.3140   -2.8310    0.0000 C   0  0
   30.0290   -3.2430    0.0000 C   0  0
   30.7430   -2.8310    0.0000 C   0  0
   30.7430   -2.0060    0.0000 O   0  0
   38.6020   -1.5930    0.0000 C   0  0
   37.8880   -2.0060    0.0000 C   0  0
   37.1740   -1.5930    0.0000 C   0  0
   37.1740   -0.7680    0.0000 C   0  0
   36.4590   -0.3560    0.0000 C   0  0
   36.4590    0.4690    0.0000 C   0  0
   37.1740    0.8820    0.0000 C   0  0
   37.8880    0.4690    0.0000 C   0  0
   38.6020    0.8820    0.0000 C   0  0
   39.3170    0.4690    0.0000 C   0  0
   39.3170   -0.3560    0.0000 C   0  0
   40.0310   -0.7680    0.0000 C   0  0
   40.0310   -1.5930    0.0000 C   0  0
   39.3170   -2.0060    0.0000 C   0  0
   39.3170   -2.8310    0.0000 C   0  0
   38.6020   -3.2430    0.0000 C   0  0
   37.8880   -2.8310    0.0000 C   0  0
   37.1740   -3.2430    0.0000 C   0  0
   36.4590   -2.8310    0.0000 C   0  0
   35.7450   -3.2430    0.0000 C   0  0
   35.0300   -2.8310    0.0000 C   0  0
   34.3160   -3.2430    0.0000 C   0  0
   34.3160   -4.0680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09042

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15715

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.5410   -8.2020    0.0000 C   0  0
   19.8020   -8.5680    0.0000 C   0  0  1  0  0  0
   19.1150   -8.1110    0.0000 C   0  0
   21.2280   -8.6600    0.0000 O   0  0
   18.3760   -8.4770    0.0000 O   0  0
   19.7490   -9.3920    0.0000 O   0  0
   21.9670   -8.2940    0.0000 P   0  0
   22.3330   -9.0330    0.0000 O   0  0
   21.6010   -7.5540    0.0000 O   0  0
   22.7060   -7.9280    0.0000 O   0  0
   23.3930   -8.3850    0.0000 C   0  0
   24.1320   -8.0190    0.0000 C   0  0
   24.8190   -8.4770    0.0000 N   0  0
    6.1750   -8.9340    0.0000 C   0  0
    6.9150   -8.5680    0.0000 C   0  0
    7.6010   -9.0260    0.0000 C   0  0
    8.3410   -8.6600    0.0000 C   0  0
    9.0270   -9.1170    0.0000 C   0  0
    9.7670   -8.7510    0.0000 C   0  0
    9.8200   -7.9280    0.0000 C   0  0
   10.5590   -7.5620    0.0000 C   0  0
   11.2460   -8.0190    0.0000 C   0  0
   11.9850   -7.6540    0.0000 C   0  0
   12.6720   -8.1110    0.0000 C   0  0
   13.4110   -7.7450    0.0000 C   0  0
   14.0980   -8.2020    0.0000 C   0  0
   14.8370   -7.8360    0.0000 C   0  0
   15.5240   -8.2940    0.0000 C   0  0
   16.2630   -7.9280    0.0000 C   0  0
   16.9500   -8.3850    0.0000 C   0  0
   17.6890   -8.0190    0.0000 C   0  0
   17.7420   -7.1960    0.0000 O   0  0
   23.7100  -14.6060    0.0000 C   0  0
   22.9700  -14.9720    0.0000 C   0  0
   22.9180  -15.7950    0.0000 C   0  0
   22.1780  -16.1610    0.0000 C   0  0
   22.1260  -16.9840    0.0000 C   0  0
   21.3860  -17.3500    0.0000 C   0  0
   20.7000  -16.8930    0.0000 C   0  0
   20.7520  -16.0700    0.0000 C   0  0
   20.0660  -15.6120    0.0000 C   0  0
   20.1180  -14.7890    0.0000 C   0  0
   20.8580  -14.4230    0.0000 C   0  0
   20.9110  -13.6000    0.0000 C   0  0
   21.6500  -13.2340    0.0000 C   0  0
   22.3370  -13.6910    0.0000 C   0  0
   23.0760  -13.3250    0.0000 C   0  0
   23.1290  -12.5020    0.0000 C   0  0
   22.4420  -12.0440    0.0000 C   0  0
   21.7030  -12.4100    0.0000 C   0  0
   21.0160  -11.9530    0.0000 C   0  0
   21.0690  -11.1300    0.0000 C   0  0
   20.3830  -10.6720    0.0000 C   0  0
   20.4350   -9.8490    0.0000 C   0  0
   21.1750   -9.4830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09043

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15716

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   32.7980   -4.1270    0.0000 C   0  0
   32.7980   -3.3020    0.0000 C   0  0  1  0  0  0
   32.0840   -2.8890    0.0000 C   0  0
   32.0840   -4.5390    0.0000 O   0  0
   31.3690   -3.3020    0.0000 O   0  0
   33.5130   -2.8890    0.0000 O   0  0
   32.0840   -5.3640    0.0000 P   0  0
   32.9090   -5.3640    0.0000 O   0  0
   31.2590   -5.3640    0.0000 O   0  0
   32.0840   -6.1890    0.0000 O   0  0
   31.3690   -6.6020    0.0000 C   0  0
   31.3690   -7.4270    0.0000 C   0  0
   30.6550   -7.8390    0.0000 N   0  0
   24.9390   -7.0140    0.0000 C   0  0
   24.2250   -6.6020    0.0000 C   0  0
   24.2250   -5.7770    0.0000 C   0  0
   23.5100   -5.3640    0.0000 C   0  0
   23.5100   -4.5390    0.0000 C   0  0
   22.7960   -4.1270    0.0000 C   0  0
   22.7960   -3.3020    0.0000 C   0  0
   23.5100   -2.8890    0.0000 C   0  0
   24.2250   -3.3020    0.0000 C   0  0
   24.9390   -2.8890    0.0000 C   0  0
   25.6540   -3.3020    0.0000 C   0  0
   26.3680   -2.8890    0.0000 C   0  0
   27.0820   -3.3020    0.0000 C   0  0
   27.7970   -2.8890    0.0000 C   0  0
   28.5120   -3.3020    0.0000 C   0  0
   29.2260   -2.8890    0.0000 C   0  0
   29.9400   -3.3020    0.0000 C   0  0
   30.6550   -2.8890    0.0000 C   0  0
   30.6550   -2.0640    0.0000 O   0  0
   37.0850   -1.6520    0.0000 C   0  0
   36.3710   -2.0640    0.0000 C   0  0
   35.6560   -1.6520    0.0000 C   0  0
   35.6560   -0.8270    0.0000 C   0  0
   36.3710   -0.4140    0.0000 C   0  0
   36.3710    0.4110    0.0000 C   0  0
   37.0850    0.8230    0.0000 C   0  0
   37.8000    0.4110    0.0000 C   0  0
   38.5140    0.8230    0.0000 C   0  0
   39.2280    0.4110    0.0000 C   0  0
   39.2280   -0.4140    0.0000 C   0  0
   39.9430   -0.8270    0.0000 C   0  0
   39.9430   -1.6520    0.0000 C   0  0
   39.2280   -2.0640    0.0000 C   0  0
   39.2280   -2.8890    0.0000 C   0  0
   38.5140   -3.3020    0.0000 C   0  0
   37.8000   -2.8890    0.0000 C   0  0
   37.0850   -3.3020    0.0000 C   0  0
   36.3710   -2.8890    0.0000 C   0  0
   35.6560   -3.3020    0.0000 C   0  0
   34.9420   -2.8890    0.0000 C   0  0
   34.2270   -3.3020    0.0000 C   0  0
   34.2270   -4.1270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09044

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15717

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.4530   -8.1440    0.0000 C   0  0
   19.7130   -8.5100    0.0000 C   0  0  1  0  0  0
   19.0270   -8.0520    0.0000 C   0  0
   21.1390   -8.6010    0.0000 O   0  0
   18.2870   -8.4180    0.0000 O   0  0
   19.6600   -9.3330    0.0000 O   0  0
   21.8790   -8.2360    0.0000 P   0  0
   22.2450   -8.9750    0.0000 O   0  0
   21.5130   -7.4960    0.0000 O   0  0
   22.6180   -7.8700    0.0000 O   0  0
   23.3050   -8.3270    0.0000 C   0  0
   24.0440   -7.9610    0.0000 C   0  0
   24.7310   -8.4180    0.0000 N   0  0
    6.0870   -8.8760    0.0000 C   0  0
    6.8260   -8.5100    0.0000 C   0  0
    7.5130   -8.9670    0.0000 C   0  0
    8.2520   -8.6010    0.0000 C   0  0
    8.9390   -9.0590    0.0000 C   0  0
    9.6780   -8.6930    0.0000 C   0  0
    9.7310   -7.8700    0.0000 C   0  0
   10.4710   -7.5040    0.0000 C   0  0
   11.1570   -7.9610    0.0000 C   0  0
   11.8970   -7.5950    0.0000 C   0  0
   12.5830   -8.0520    0.0000 C   0  0
   13.3230   -7.6870    0.0000 C   0  0
   14.0090   -8.1440    0.0000 C   0  0
   14.7490   -7.7780    0.0000 C   0  0
   15.4350   -8.2360    0.0000 C   0  0
   16.1750   -7.8700    0.0000 C   0  0
   16.8610   -8.3270    0.0000 C   0  0
   17.6010   -7.9610    0.0000 C   0  0
   17.6540   -7.1380    0.0000 O   0  0
   24.2550  -15.8280    0.0000 C   0  0
   23.5160  -16.1940    0.0000 C   0  0
   23.4630  -17.0170    0.0000 C   0  0
   22.7240  -17.3830    0.0000 C   0  0
   22.0370  -16.9260    0.0000 C   0  0
   21.2980  -17.2920    0.0000 C   0  0
   20.6110  -16.8340    0.0000 C   0  0
   20.6640  -16.0110    0.0000 C   0  0
   19.9770  -15.5540    0.0000 C   0  0
   20.0300  -14.7300    0.0000 C   0  0
   20.7700  -14.3640    0.0000 C   0  0
   20.8220  -13.5410    0.0000 C   0  0
   21.5620  -13.1750    0.0000 C   0  0
   22.2480  -13.6330    0.0000 C   0  0
   22.9880  -13.2670    0.0000 C   0  0
   23.0410  -12.4440    0.0000 C   0  0
   22.3540  -11.9860    0.0000 C   0  0
   21.6150  -12.3520    0.0000 C   0  0
   20.9280  -11.8950    0.0000 C   0  0
   20.9810  -11.0710    0.0000 C   0  0
   20.2940  -10.6140    0.0000 C   0  0
   20.3470   -9.7910    0.0000 C   0  0
   21.0860   -9.4250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09045

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15718

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   36.0510  -10.7310    0.0000 C   0  0
   36.0510  -11.5560    0.0000 C   0  0  1  0  0  0
   35.3360  -11.9690    0.0000 C   0  0
   36.7650  -10.3190    0.0000 O   0  0
   34.6220  -11.5560    0.0000 O   0  0
   36.7650  -11.9690    0.0000 O   0  0
   36.7650   -9.4940    0.0000 P   0  0
   35.9400   -9.4940    0.0000 O   0  0
   37.5900   -9.4940    0.0000 O   0  0
   36.7650   -8.6690    0.0000 O   0  0
   37.4800   -8.2560    0.0000 C   0  0
   37.4800   -7.4310    0.0000 C   0  0
   38.1940   -7.0190    0.0000 N   0  0
   31.0500  -12.7940    0.0000 C   0  0
   30.3350  -13.2060    0.0000 C   0  0
   29.6210  -12.7940    0.0000 C   0  0
   28.9060  -13.2060    0.0000 C   0  0
   28.1920  -12.7940    0.0000 C   0  0
   27.4770  -13.2060    0.0000 C   0  0
   26.7630  -12.7940    0.0000 C   0  0
   26.7630  -11.9690    0.0000 C   0  0
   27.4770  -11.5560    0.0000 C   0  0
   28.1920  -11.9690    0.0000 C   0  0
   28.9060  -11.5560    0.0000 C   0  0
   29.6210  -11.9690    0.0000 C   0  0
   30.3350  -11.5560    0.0000 C   0  0
   31.0500  -11.9690    0.0000 C   0  0
   31.7640  -11.5560    0.0000 C   0  0
   32.4790  -11.9690    0.0000 C   0  0
   33.1930  -11.5560    0.0000 C   0  0
   33.9080  -11.9690    0.0000 C   0  0
   33.9080  -12.7940    0.0000 O   0  0
   53.9130  -11.9690    0.0000 C   0  0
   53.1980  -11.5560    0.0000 C   0  0
   52.4840  -11.9690    0.0000 C   0  0
   51.7690  -11.5560    0.0000 C   0  0
   51.0550  -11.9690    0.0000 C   0  0
   50.3400  -11.5560    0.0000 C   0  0
   49.6260  -11.9690    0.0000 C   0  0
   48.9110  -11.5560    0.0000 C   0  0
   48.1970  -11.9690    0.0000 C   0  0
   47.4820  -11.5560    0.0000 C   0  0
   46.7680  -11.9690    0.0000 C   0  0
   46.0540  -11.5560    0.0000 C   0  0
   45.3390  -11.9690    0.0000 C   0  0
   44.6250  -11.5560    0.0000 C   0  0
   43.9100  -11.9690    0.0000 C   0  0
   43.1960  -11.5560    0.0000 C   0  0
   42.4810  -11.9690    0.0000 C   0  0
   41.7670  -11.5560    0.0000 C   0  0
   41.0520  -11.9690    0.0000 C   0  0
   40.3380  -11.5560    0.0000 C   0  0
   39.6230  -11.9690    0.0000 C   0  0
   38.9090  -11.5560    0.0000 C   0  0
   38.1940  -11.9690    0.0000 C   0  0
   37.4800  -11.5560    0.0000 C   0  0
   37.4800  -10.7310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/24:0)

> <Source_Id>
HMDB09046

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15719

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.9000   -3.4630    0.0000 C   0  0
   33.9000   -2.6380    0.0000 C   0  0  1  0  0  0
   33.1850   -2.2260    0.0000 C   0  0
   33.1850   -3.8760    0.0000 O   0  0
   32.4710   -2.6380    0.0000 O   0  0
   34.6140   -2.2260    0.0000 O   0  0
   33.1850   -4.7010    0.0000 P   0  0
   34.0100   -4.7010    0.0000 O   0  0
   32.3600   -4.7010    0.0000 O   0  0
   33.1850   -5.5260    0.0000 O   0  0
   32.4710   -5.9380    0.0000 C   0  0
   32.4710   -6.7630    0.0000 C   0  0
   31.7560   -7.1760    0.0000 N   0  0
   26.0410   -6.3510    0.0000 C   0  0
   25.3260   -5.9380    0.0000 C   0  0
   25.3260   -5.1130    0.0000 C   0  0
   24.6120   -4.7010    0.0000 C   0  0
   24.6120   -3.8760    0.0000 C   0  0
   23.8970   -3.4630    0.0000 C   0  0
   23.8970   -2.6380    0.0000 C   0  0
   24.6120   -2.2260    0.0000 C   0  0
   25.3260   -2.6380    0.0000 C   0  0
   26.0410   -2.2260    0.0000 C   0  0
   26.7550   -2.6380    0.0000 C   0  0
   27.4700   -2.2260    0.0000 C   0  0
   28.1840   -2.6380    0.0000 C   0  0
   28.8980   -2.2260    0.0000 C   0  0
   29.6130   -2.6380    0.0000 C   0  0
   30.3280   -2.2260    0.0000 C   0  0
   31.0420   -2.6380    0.0000 C   0  0
   31.7560   -2.2260    0.0000 C   0  0
   31.7560   -1.4010    0.0000 O   0  0
   43.1880    2.7240    0.0000 C   0  0
   43.9020    2.3120    0.0000 C   0  0
   43.9020    1.4870    0.0000 C   0  0
   44.6170    1.0740    0.0000 C   0  0
   44.6170    0.2490    0.0000 C   0  0
   45.3310   -0.1630    0.0000 C   0  0
   45.3310   -0.9880    0.0000 C   0  0
   46.0460   -1.4010    0.0000 C   0  0
   46.0460   -2.2260    0.0000 C   0  0
   45.3310   -2.6380    0.0000 C   0  0
   44.6170   -2.2260    0.0000 C   0  0
   43.9020   -2.6380    0.0000 C   0  0
   43.1880   -2.2260    0.0000 C   0  0
   42.4740   -2.6380    0.0000 C   0  0
   41.7590   -2.2260    0.0000 C   0  0
   41.0440   -2.6380    0.0000 C   0  0
   40.3300   -2.2260    0.0000 C   0  0
   39.6160   -2.6380    0.0000 C   0  0
   38.9010   -2.2260    0.0000 C   0  0
   38.1870   -2.6380    0.0000 C   0  0
   37.4720   -2.2260    0.0000 C   0  0
   36.7580   -2.6380    0.0000 C   0  0
   36.0430   -2.2260    0.0000 C   0  0
   35.3290   -2.6380    0.0000 C   0  0
   35.3290   -3.4630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:1(11Z)/24:1(15Z))

> <Source_Id>
HMDB09047

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15720

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.7400   -7.9680    0.0000 C   0  0
   21.0000   -8.3340    0.0000 C   0  0  1  0  0  0
   20.3140   -7.8760    0.0000 C   0  0
   22.4260   -8.4250    0.0000 O   0  0
   19.5740   -8.2420    0.0000 O   0  0
   20.9480   -9.1570    0.0000 O   0  0
   23.1660   -8.0590    0.0000 P   0  0
   23.5320   -8.7990    0.0000 O   0  0
   22.8000   -7.3200    0.0000 O   0  0
   23.9050   -7.6930    0.0000 O   0  0
   24.5920   -8.1510    0.0000 C   0  0
   25.3310   -7.7850    0.0000 C   0  0
   26.0180   -8.2420    0.0000 N   0  0
   12.9200  -11.5360    0.0000 C   0  0
   12.2330  -11.0780    0.0000 C   0  0
   12.2860  -10.2550    0.0000 C   0  0
   11.5990   -9.7970    0.0000 C   0  0
   11.6520   -8.9740    0.0000 C   0  0
   10.9660   -8.5170    0.0000 C   0  0
   11.0180   -7.6930    0.0000 C   0  0
   11.7580   -7.3280    0.0000 C   0  0
   12.4440   -7.7850    0.0000 C   0  0
   13.1840   -7.4190    0.0000 C   0  0
   13.8700   -7.8760    0.0000 C   0  0
   14.6100   -7.5100    0.0000 C   0  0
   15.2960   -7.9680    0.0000 C   0  0
   16.0360   -7.6020    0.0000 C   0  0
   16.7220   -8.0590    0.0000 C   0  0
   17.4620   -7.6930    0.0000 C   0  0
   18.1480   -8.1510    0.0000 C   0  0
   18.8880   -7.7850    0.0000 C   0  0
   18.9410   -6.9620    0.0000 O   0  0
   20.2080   -9.5230    0.0000 C   0  0
   20.1550  -10.3460    0.0000 C   0  0
   20.8420  -10.8040    0.0000 C   0  0
   20.7890  -11.6270    0.0000 C   0  0
   21.4760  -12.0840    0.0000 C   0  0
   21.4230  -12.9080    0.0000 C   0  0
   22.1100  -13.3650    0.0000 C   0  0
   22.0570  -14.1880    0.0000 C   0  0
   22.7430  -14.6460    0.0000 C   0  0
   22.6900  -15.4690    0.0000 C   0  0
   23.3770  -15.9260    0.0000 C   0  0
   23.3240  -16.7500    0.0000 C   0  0
   24.0110  -17.2070    0.0000 C   0  0
   23.9580  -18.0300    0.0000 C   0  0
   24.6450  -18.4880    0.0000 C   0  0
   24.5920  -19.3110    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:1(11Z)/dm16:0)

> <Source_Id>
HMDB09048

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15721

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.0040   -7.8080    0.0000 C   0  0
   20.2650   -8.1740    0.0000 C   0  0  1  0  0  0
   19.5780   -7.7170    0.0000 C   0  0
   21.6910   -8.2660    0.0000 O   0  0
   18.8390   -8.0830    0.0000 O   0  0
   20.2120   -8.9970    0.0000 O   0  0
   22.4300   -7.9000    0.0000 P   0  0
   22.7960   -8.6390    0.0000 O   0  0
   22.0650   -7.1600    0.0000 O   0  0
   23.1700   -7.5340    0.0000 O   0  0
   23.8560   -7.9910    0.0000 C   0  0
   24.5960   -7.6250    0.0000 C   0  0
   25.2820   -8.0830    0.0000 N   0  0
   12.1840  -11.3760    0.0000 C   0  0
   11.4980  -10.9180    0.0000 C   0  0
   11.5500  -10.0950    0.0000 C   0  0
   10.8640   -9.6380    0.0000 C   0  0
   10.9170   -8.8140    0.0000 C   0  0
   10.2300   -8.3570    0.0000 C   0  0
   10.2830   -7.5340    0.0000 C   0  0
   11.0220   -7.1680    0.0000 C   0  0
   11.7090   -7.6250    0.0000 C   0  0
   12.4480   -7.2590    0.0000 C   0  0
   13.1350   -7.7170    0.0000 C   0  0
   13.8740   -7.3510    0.0000 C   0  0
   14.5610   -7.8080    0.0000 C   0  0
   15.3000   -7.4420    0.0000 C   0  0
   15.9870   -7.9000    0.0000 C   0  0
   16.7260   -7.5340    0.0000 C   0  0
   17.4130   -7.9910    0.0000 C   0  0
   18.1520   -7.6250    0.0000 C   0  0
   18.2050   -6.8020    0.0000 O   0  0
   19.4730   -9.3630    0.0000 C   0  0
   19.4200  -10.1870    0.0000 C   0  0
   20.1070  -10.6440    0.0000 C   0  0
   20.0540  -11.4670    0.0000 C   0  0
   20.7400  -11.9250    0.0000 C   0  0
   20.6880  -12.7480    0.0000 C   0  0
   21.3740  -13.2050    0.0000 C   0  0
   21.3210  -14.0290    0.0000 C   0  0
   22.0080  -14.4860    0.0000 C   0  0
   21.9550  -15.3090    0.0000 C   0  0
   22.6420  -15.7670    0.0000 C   0  0
   22.5890  -16.5900    0.0000 C   0  0
   23.2760  -17.0480    0.0000 C   0  0
   23.2230  -17.8710    0.0000 C   0  0
   23.9090  -18.3280    0.0000 C   0  0
   23.8560  -19.1520    0.0000 C   0  0
   24.5430  -19.6090    0.0000 C   0  0
   24.4900  -20.4320    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:1(11Z)/dm18:0)

> <Source_Id>
HMDB09049

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15722

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.5140   -9.1030    0.0000 C   0  0
   20.7750   -9.4690    0.0000 C   0  0  1  0  0  0
   20.0880   -9.0120    0.0000 C   0  0
   22.2010   -9.5600    0.0000 O   0  0
   19.3490   -9.3770    0.0000 O   0  0
   20.7220  -10.2920    0.0000 O   0  0
   22.9400   -9.1940    0.0000 P   0  0
   23.3060   -9.9340    0.0000 O   0  0
   22.5740   -8.4550    0.0000 O   0  0
   23.6790   -8.8290    0.0000 O   0  0
   24.3660   -9.2860    0.0000 C   0  0
   25.1060   -8.9200    0.0000 C   0  0
   25.7920   -9.3770    0.0000 N   0  0
   12.6940  -12.6710    0.0000 C   0  0
   12.0070  -12.2130    0.0000 C   0  0
   12.0600  -11.3900    0.0000 C   0  0
   11.3740  -10.9330    0.0000 C   0  0
   11.4260  -10.1090    0.0000 C   0  0
   10.7400   -9.6520    0.0000 C   0  0
   10.7920   -8.8290    0.0000 C   0  0
   11.5320   -8.4630    0.0000 C   0  0
   12.2180   -8.9200    0.0000 C   0  0
   12.9580   -8.5540    0.0000 C   0  0
   13.6450   -9.0120    0.0000 C   0  0
   14.3840   -8.6460    0.0000 C   0  0
   15.0710   -9.1030    0.0000 C   0  0
   15.8100   -8.7370    0.0000 C   0  0
   16.4970   -9.1940    0.0000 C   0  0
   17.2360   -8.8290    0.0000 C   0  0
   17.9230   -9.2860    0.0000 C   0  0
   18.6620   -8.9200    0.0000 C   0  0
   18.7150   -8.0970    0.0000 O   0  0
   19.9820  -10.6580    0.0000 C   0  0
   19.9300  -11.4810    0.0000 C   0  0
   20.6160  -11.9390    0.0000 C   0  0
   21.3560  -11.5730    0.0000 C   0  0
   22.0420  -12.0300    0.0000 C   0  0
   22.7820  -11.6640    0.0000 C   0  0
   23.4680  -12.1220    0.0000 C   0  0
   24.2080  -11.7560    0.0000 C   0  0
   24.8940  -12.2130    0.0000 C   0  0
   25.6340  -11.8470    0.0000 C   0  0
   26.3200  -12.3050    0.0000 C   0  0
   26.2670  -13.1280    0.0000 C   0  0
   25.5280  -13.4940    0.0000 C   0  0
   24.8410  -13.0370    0.0000 C   0  0
   24.1020  -13.4020    0.0000 C   0  0
   23.4150  -12.9450    0.0000 C   0  0
   22.6760  -13.3110    0.0000 C   0  0
   21.9890  -12.8540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:1(11Z)/dm18:1(11Z))

> <Source_Id>
HMDB09050

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15723

> <Molecular_Formula>
C41H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.551591

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.8780   -8.8370    0.0000 C   0  0
   21.1390   -9.2030    0.0000 C   0  0  1  0  0  0
   20.4520   -8.7450    0.0000 C   0  0
   22.5650   -9.2940    0.0000 O   0  0
   19.7130   -9.1110    0.0000 O   0  0
   21.0860  -10.0260    0.0000 O   0  0
   23.3040   -8.9280    0.0000 P   0  0
   23.6700   -9.6680    0.0000 O   0  0
   22.9380   -8.1890    0.0000 O   0  0
   24.0430   -8.5620    0.0000 O   0  0
   24.7300   -9.0200    0.0000 C   0  0
   25.4690   -8.6540    0.0000 C   0  0
   26.1560   -9.1110    0.0000 N   0  0
   13.0580  -12.4040    0.0000 C   0  0
   12.3710  -11.9470    0.0000 C   0  0
   12.4240  -11.1240    0.0000 C   0  0
   11.7380  -10.6660    0.0000 C   0  0
   11.7900   -9.8430    0.0000 C   0  0
   11.1040   -9.3860    0.0000 C   0  0
   11.1560   -8.5620    0.0000 C   0  0
   11.8960   -8.1960    0.0000 C   0  0
   12.5820   -8.6540    0.0000 C   0  0
   13.3220   -8.2880    0.0000 C   0  0
   14.0080   -8.7450    0.0000 C   0  0
   14.7480   -8.3790    0.0000 C   0  0
   15.4340   -8.8370    0.0000 C   0  0
   16.1740   -8.4710    0.0000 C   0  0
   16.8600   -8.9280    0.0000 C   0  0
   17.6000   -8.5620    0.0000 C   0  0
   18.2870   -9.0200    0.0000 C   0  0
   19.0260   -8.6540    0.0000 C   0  0
   19.0790   -7.8310    0.0000 O   0  0
   20.3460  -10.3920    0.0000 C   0  0
   20.2940  -11.2150    0.0000 C   0  0
   20.9800  -11.6730    0.0000 C   0  0
   21.7200  -11.3070    0.0000 C   0  0
   22.4060  -11.7640    0.0000 C   0  0
   23.1460  -11.3980    0.0000 C   0  0
   23.8320  -11.8560    0.0000 C   0  0
   24.5720  -11.4900    0.0000 C   0  0
   25.2580  -11.9470    0.0000 C   0  0
   25.2050  -12.7700    0.0000 C   0  0
   24.4660  -13.1360    0.0000 C   0  0
   23.7790  -12.6790    0.0000 C   0  0
   23.0400  -13.0450    0.0000 C   0  0
   22.3530  -12.5870    0.0000 C   0  0
   21.6140  -12.9530    0.0000 C   0  0
   20.9270  -12.4960    0.0000 C   0  0
   20.1880  -12.8620    0.0000 C   0  0
   19.5010  -12.4040    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:1(11Z)/dm18:1(9Z))

> <Source_Id>
HMDB09051

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(11Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
15724

> <Molecular_Formula>
C41H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.551591

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   32.7530   -7.1530    0.0000 C   0  0
   32.7530   -7.9780    0.0000 C   0  0  1  0  0  0
   32.0390   -8.3900    0.0000 C   0  0
   33.4680   -6.7400    0.0000 O   0  0
   31.3240   -7.9780    0.0000 O   0  0
   33.4680   -8.3900    0.0000 O   0  0
   33.4680   -5.9150    0.0000 P   0  0
   32.6430   -5.9150    0.0000 O   0  0
   34.2930   -5.9150    0.0000 O   0  0
   33.4680   -5.0900    0.0000 O   0  0
   34.1820   -4.6780    0.0000 C   0  0
   34.1820   -3.8530    0.0000 C   0  0
   34.8970   -3.4400    0.0000 N   0  0
   29.8960  -10.4530    0.0000 C   0  0
   29.8960   -9.6280    0.0000 C   0  0
   29.1810   -9.2150    0.0000 C   0  0
   28.4660   -9.6280    0.0000 C   0  0
   27.7520   -9.2150    0.0000 C   0  0
   27.0380   -9.6280    0.0000 C   0  0
   26.3230   -9.2150    0.0000 C   0  0
   25.6090   -9.6280    0.0000 C   0  0
   24.8940   -9.2150    0.0000 C   0  0
   24.8940   -8.3900    0.0000 C   0  0
   25.6090   -7.9780    0.0000 C   0  0
   26.3230   -8.3900    0.0000 C   0  0
   27.0380   -7.9780    0.0000 C   0  0
   27.7520   -8.3900    0.0000 C   0  0
   28.4660   -7.9780    0.0000 C   0  0
   29.1810   -8.3900    0.0000 C   0  0
   29.8960   -7.9780    0.0000 C   0  0
   30.6100   -8.3900    0.0000 C   0  0
   30.6100   -9.2150    0.0000 O   0  0
   43.4700   -8.3900    0.0000 C   0  0
   42.7560   -7.9780    0.0000 C   0  0
   42.0420   -8.3900    0.0000 C   0  0
   41.3270   -7.9780    0.0000 C   0  0
   40.6130   -8.3900    0.0000 C   0  0
   39.8980   -7.9780    0.0000 C   0  0
   39.1840   -8.3900    0.0000 C   0  0
   38.4690   -7.9780    0.0000 C   0  0
   37.7550   -8.3900    0.0000 C   0  0
   37.0400   -7.9780    0.0000 C   0  0
   36.3260   -8.3900    0.0000 C   0  0
   35.6110   -7.9780    0.0000 C   0  0
   34.8970   -8.3900    0.0000 C   0  0
   34.1820   -7.9780    0.0000 C   0  0
   34.1820   -7.1530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/14:0)

> <Source_Id>
HMDB09052

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15725

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   31.0850   -3.8800    0.0000 C   0  0
   31.0850   -3.0550    0.0000 C   0  0  1  0  0  0
   30.3700   -2.6430    0.0000 C   0  0
   30.3700   -4.2930    0.0000 O   0  0
   29.6560   -3.0550    0.0000 O   0  0
   31.8000   -2.6430    0.0000 O   0  0
   30.3700   -5.1180    0.0000 P   0  0
   31.1960   -5.1180    0.0000 O   0  0
   29.5460   -5.1180    0.0000 O   0  0
   30.3700   -5.9430    0.0000 O   0  0
   29.6560   -6.3550    0.0000 C   0  0
   29.6560   -7.1800    0.0000 C   0  0
   28.9420   -7.5930    0.0000 N   0  0
   25.3690   -8.0050    0.0000 C   0  0
   24.6550   -7.5930    0.0000 C   0  0
   24.6550   -6.7680    0.0000 C   0  0
   23.9400   -6.3550    0.0000 C   0  0
   23.9400   -5.5300    0.0000 C   0  0
   23.2260   -5.1180    0.0000 C   0  0
   23.2260   -4.2930    0.0000 C   0  0
   22.5110   -3.8800    0.0000 C   0  0
   22.5110   -3.0550    0.0000 C   0  0
   23.2260   -2.6430    0.0000 C   0  0
   23.9400   -3.0550    0.0000 C   0  0
   24.6550   -2.6430    0.0000 C   0  0
   25.3690   -3.0550    0.0000 C   0  0
   26.0840   -2.6430    0.0000 C   0  0
   26.7980   -3.0550    0.0000 C   0  0
   27.5130   -2.6430    0.0000 C   0  0
   28.2270   -3.0550    0.0000 C   0  0
   28.9420   -2.6430    0.0000 C   0  0
   28.9420   -1.8180    0.0000 O   0  0
   37.5150   -0.1680    0.0000 C   0  0
   38.2300   -0.5800    0.0000 C   0  0
   38.2300   -1.4050    0.0000 C   0  0
   38.9440   -1.8180    0.0000 C   0  0
   38.9440   -2.6430    0.0000 C   0  0
   38.2300   -3.0550    0.0000 C   0  0
   37.5150   -2.6430    0.0000 C   0  0
   36.8010   -3.0550    0.0000 C   0  0
   36.0860   -2.6430    0.0000 C   0  0
   35.3720   -3.0550    0.0000 C   0  0
   34.6570   -2.6430    0.0000 C   0  0
   33.9430   -3.0550    0.0000 C   0  0
   33.2280   -2.6430    0.0000 C   0  0
   32.5140   -3.0550    0.0000 C   0  0
   32.5140   -3.8800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/14:1(9Z))

> <Source_Id>
HMDB09053

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15726

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   31.4120   -3.7830    0.0000 C   0  0
   31.4120   -2.9580    0.0000 C   0  0  1  0  0  0
   30.6980   -2.5460    0.0000 C   0  0
   30.6980   -4.1960    0.0000 O   0  0
   29.9830   -2.9580    0.0000 O   0  0
   32.1260   -2.5460    0.0000 O   0  0
   30.6980   -5.0210    0.0000 P   0  0
   31.5220   -5.0210    0.0000 O   0  0
   29.8720   -5.0210    0.0000 O   0  0
   30.6980   -5.8460    0.0000 O   0  0
   29.9830   -6.2580    0.0000 C   0  0
   29.9830   -7.0830    0.0000 C   0  0
   29.2690   -7.4960    0.0000 N   0  0
   25.6960   -7.9080    0.0000 C   0  0
   24.9820   -7.4960    0.0000 C   0  0
   24.9820   -6.6710    0.0000 C   0  0
   24.2670   -6.2580    0.0000 C   0  0
   24.2670   -5.4330    0.0000 C   0  0
   23.5530   -5.0210    0.0000 C   0  0
   23.5530   -4.1960    0.0000 C   0  0
   22.8380   -3.7830    0.0000 C   0  0
   22.8380   -2.9580    0.0000 C   0  0
   23.5530   -2.5460    0.0000 C   0  0
   24.2670   -2.9580    0.0000 C   0  0
   24.9820   -2.5460    0.0000 C   0  0
   25.6960   -2.9580    0.0000 C   0  0
   26.4110   -2.5460    0.0000 C   0  0
   27.1250   -2.9580    0.0000 C   0  0
   27.8400   -2.5460    0.0000 C   0  0
   28.5540   -2.9580    0.0000 C   0  0
   29.2690   -2.5460    0.0000 C   0  0
   29.2690   -1.7210    0.0000 O   0  0
   42.8440   -2.9580    0.0000 C   0  0
   42.1290   -2.5460    0.0000 C   0  0
   41.4150   -2.9580    0.0000 C   0  0
   40.7000   -2.5460    0.0000 C   0  0
   39.9860   -2.9580    0.0000 C   0  0
   39.2710   -2.5460    0.0000 C   0  0
   38.5570   -2.9580    0.0000 C   0  0
   37.8420   -2.5460    0.0000 C   0  0
   37.1280   -2.9580    0.0000 C   0  0
   36.4130   -2.5460    0.0000 C   0  0
   35.6990   -2.9580    0.0000 C   0  0
   34.9840   -2.5460    0.0000 C   0  0
   34.2700   -2.9580    0.0000 C   0  0
   33.5550   -2.5460    0.0000 C   0  0
   32.8410   -2.9580    0.0000 C   0  0
   32.8410   -3.7830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/15:0)

> <Source_Id>
HMDB09054

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15727

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   32.8680   -7.4300    0.0000 C   0  0
   32.8680   -8.2550    0.0000 C   0  0  1  0  0  0
   32.1540   -8.6670    0.0000 C   0  0
   33.5830   -7.0170    0.0000 O   0  0
   31.4390   -8.2550    0.0000 O   0  0
   33.5830   -8.6670    0.0000 O   0  0
   33.5830   -6.1920    0.0000 P   0  0
   32.7580   -6.1920    0.0000 O   0  0
   34.4080   -6.1920    0.0000 O   0  0
   33.5830   -5.3670    0.0000 O   0  0
   34.2970   -4.9550    0.0000 C   0  0
   34.2970   -4.1300    0.0000 C   0  0
   35.0120   -3.7170    0.0000 N   0  0
   30.0100  -10.7300    0.0000 C   0  0
   30.0100   -9.9050    0.0000 C   0  0
   29.2960   -9.4920    0.0000 C   0  0
   28.5810   -9.9050    0.0000 C   0  0
   27.8670   -9.4920    0.0000 C   0  0
   27.1520   -9.9050    0.0000 C   0  0
   26.4380   -9.4920    0.0000 C   0  0
   25.7240   -9.9050    0.0000 C   0  0
   25.0090   -9.4920    0.0000 C   0  0
   25.0090   -8.6670    0.0000 C   0  0
   25.7240   -8.2550    0.0000 C   0  0
   26.4380   -8.6670    0.0000 C   0  0
   27.1520   -8.2550    0.0000 C   0  0
   27.8670   -8.6670    0.0000 C   0  0
   28.5810   -8.2550    0.0000 C   0  0
   29.2960   -8.6670    0.0000 C   0  0
   30.0100   -8.2550    0.0000 C   0  0
   30.7250   -8.6670    0.0000 C   0  0
   30.7250   -9.4920    0.0000 O   0  0
   45.0140   -8.6670    0.0000 C   0  0
   44.3000   -8.2550    0.0000 C   0  0
   43.5850   -8.6670    0.0000 C   0  0
   42.8710   -8.2550    0.0000 C   0  0
   42.1560   -8.6670    0.0000 C   0  0
   41.4420   -8.2550    0.0000 C   0  0
   40.7270   -8.6670    0.0000 C   0  0
   40.0130   -8.2550    0.0000 C   0  0
   39.2980   -8.6670    0.0000 C   0  0
   38.5840   -8.2550    0.0000 C   0  0
   37.8700   -8.6670    0.0000 C   0  0
   37.1550   -8.2550    0.0000 C   0  0
   36.4410   -8.6670    0.0000 C   0  0
   35.7260   -8.2550    0.0000 C   0  0
   35.0120   -8.6670    0.0000 C   0  0
   34.2970   -8.2550    0.0000 C   0  0
   34.2970   -7.4300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/16:0)
LMGP02010099

> <Source_Id>
HMDB09055
LMGP02010099

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15728

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   30.9490   -3.6130    0.0000 C   0  0
   30.9490   -2.7880    0.0000 C   0  0  1  0  0  0
   30.2350   -2.3760    0.0000 C   0  0
   30.2350   -4.0260    0.0000 O   0  0
   29.5200   -2.7880    0.0000 O   0  0
   31.6640   -2.3760    0.0000 O   0  0
   30.2350   -4.8510    0.0000 P   0  0
   31.0600   -4.8510    0.0000 O   0  0
   29.4100   -4.8510    0.0000 O   0  0
   30.2350   -5.6760    0.0000 O   0  0
   29.5200   -6.0880    0.0000 C   0  0
   29.5200   -6.9130    0.0000 C   0  0
   28.8060   -7.3260    0.0000 N   0  0
   25.2340   -7.7380    0.0000 C   0  0
   24.5190   -7.3260    0.0000 C   0  0
   24.5190   -6.5010    0.0000 C   0  0
   23.8040   -6.0880    0.0000 C   0  0
   23.8040   -5.2630    0.0000 C   0  0
   23.0900   -4.8510    0.0000 C   0  0
   23.0900   -4.0260    0.0000 C   0  0
   22.3760   -3.6130    0.0000 C   0  0
   22.3760   -2.7880    0.0000 C   0  0
   23.0900   -2.3760    0.0000 C   0  0
   23.8040   -2.7880    0.0000 C   0  0
   24.5190   -2.3760    0.0000 C   0  0
   25.2340   -2.7880    0.0000 C   0  0
   25.9480   -2.3760    0.0000 C   0  0
   26.6620   -2.7880    0.0000 C   0  0
   27.3770   -2.3760    0.0000 C   0  0
   28.0910   -2.7880    0.0000 C   0  0
   28.8060   -2.3760    0.0000 C   0  0
   28.8060   -1.5510    0.0000 O   0  0
   36.6650    1.3370    0.0000 C   0  0
   37.3800    0.9240    0.0000 C   0  0
   37.3800    0.0990    0.0000 C   0  0
   38.0940   -0.3130    0.0000 C   0  0
   38.0940   -1.1380    0.0000 C   0  0
   38.8080   -1.5510    0.0000 C   0  0
   38.8080   -2.3760    0.0000 C   0  0
   38.0940   -2.7880    0.0000 C   0  0
   37.3800   -2.3760    0.0000 C   0  0
   36.6650   -2.7880    0.0000 C   0  0
   35.9500   -2.3760    0.0000 C   0  0
   35.2360   -2.7880    0.0000 C   0  0
   34.5220   -2.3760    0.0000 C   0  0
   33.8070   -2.7880    0.0000 C   0  0
   33.0930   -2.3760    0.0000 C   0  0
   32.3780   -2.7880    0.0000 C   0  0
   32.3780   -3.6130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB09056

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15729

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   32.9670   -7.7130    0.0000 C   0  0
   32.9670   -8.5380    0.0000 C   0  0  1  0  0  0
   32.2520   -8.9500    0.0000 C   0  0
   33.6810   -7.3000    0.0000 O   0  0
   31.5380   -8.5380    0.0000 O   0  0
   33.6810   -8.9500    0.0000 O   0  0
   33.6810   -6.4750    0.0000 P   0  0
   32.8560   -6.4750    0.0000 O   0  0
   34.5060   -6.4750    0.0000 O   0  0
   33.6810   -5.6500    0.0000 O   0  0
   34.3960   -5.2380    0.0000 C   0  0
   34.3960   -4.4130    0.0000 C   0  0
   35.1100   -4.0000    0.0000 N   0  0
   30.1090  -11.0130    0.0000 C   0  0
   30.1090  -10.1880    0.0000 C   0  0
   29.3940   -9.7750    0.0000 C   0  0
   28.6800  -10.1880    0.0000 C   0  0
   27.9660   -9.7750    0.0000 C   0  0
   27.2510  -10.1880    0.0000 C   0  0
   26.5370   -9.7750    0.0000 C   0  0
   25.8220  -10.1880    0.0000 C   0  0
   25.1080   -9.7750    0.0000 C   0  0
   25.1080   -8.9500    0.0000 C   0  0
   25.8220   -8.5380    0.0000 C   0  0
   26.5370   -8.9500    0.0000 C   0  0
   27.2510   -8.5380    0.0000 C   0  0
   27.9660   -8.9500    0.0000 C   0  0
   28.6800   -8.5380    0.0000 C   0  0
   29.3940   -8.9500    0.0000 C   0  0
   30.1090   -8.5380    0.0000 C   0  0
   30.8230   -8.9500    0.0000 C   0  0
   30.8230   -9.7750    0.0000 O   0  0
   46.5420   -8.9500    0.0000 C   0  0
   45.8270   -8.5380    0.0000 C   0  0
   45.1130   -8.9500    0.0000 C   0  0
   44.3980   -8.5380    0.0000 C   0  0
   43.6840   -8.9500    0.0000 C   0  0
   42.9690   -8.5380    0.0000 C   0  0
   42.2550   -8.9500    0.0000 C   0  0
   41.5400   -8.5380    0.0000 C   0  0
   40.8260   -8.9500    0.0000 C   0  0
   40.1120   -8.5380    0.0000 C   0  0
   39.3970   -8.9500    0.0000 C   0  0
   38.6830   -8.5380    0.0000 C   0  0
   37.9680   -8.9500    0.0000 C   0  0
   37.2540   -8.5380    0.0000 C   0  0
   36.5390   -8.9500    0.0000 C   0  0
   35.8250   -8.5380    0.0000 C   0  0
   35.1100   -8.9500    0.0000 C   0  0
   34.3960   -8.5380    0.0000 C   0  0
   34.3960   -7.7130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:0)
LMGP02010050

> <Source_Id>
HMDB09057
LMGP02010050

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15730

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.0780   -3.3530    0.0000 C   0  0
   31.0780   -2.5280    0.0000 C   0  0  1  0  0  0
   30.3640   -2.1160    0.0000 C   0  0
   30.3640   -3.7660    0.0000 O   0  0
   29.6490   -2.5280    0.0000 O   0  0
   31.7930   -2.1160    0.0000 O   0  0
   30.3640   -4.5910    0.0000 P   0  0
   31.1890   -4.5910    0.0000 O   0  0
   29.5390   -4.5910    0.0000 O   0  0
   30.3640   -5.4160    0.0000 O   0  0
   29.6490   -5.8280    0.0000 C   0  0
   29.6490   -6.6530    0.0000 C   0  0
   28.9350   -7.0660    0.0000 N   0  0
   25.3620   -7.4780    0.0000 C   0  0
   24.6480   -7.0660    0.0000 C   0  0
   24.6480   -6.2410    0.0000 C   0  0
   23.9340   -5.8280    0.0000 C   0  0
   23.9340   -5.0030    0.0000 C   0  0
   23.2190   -4.5910    0.0000 C   0  0
   23.2190   -3.7660    0.0000 C   0  0
   22.5050   -3.3530    0.0000 C   0  0
   22.5050   -2.5280    0.0000 C   0  0
   23.2190   -2.1160    0.0000 C   0  0
   23.9340   -2.5280    0.0000 C   0  0
   24.6480   -2.1160    0.0000 C   0  0
   25.3620   -2.5280    0.0000 C   0  0
   26.0770   -2.1160    0.0000 C   0  0
   26.7920   -2.5280    0.0000 C   0  0
   27.5060   -2.1160    0.0000 C   0  0
   28.2200   -2.5280    0.0000 C   0  0
   28.9350   -2.1160    0.0000 C   0  0
   28.9350   -1.2910    0.0000 O   0  0
   38.2230    1.5970    0.0000 C   0  0
   38.9380    1.1840    0.0000 C   0  0
   38.9380    0.3590    0.0000 C   0  0
   39.6520   -0.0530    0.0000 C   0  0
   39.6520   -0.8780    0.0000 C   0  0
   40.3660   -1.2910    0.0000 C   0  0
   40.3660   -2.1160    0.0000 C   0  0
   39.6520   -2.5280    0.0000 C   0  0
   38.9380   -2.1160    0.0000 C   0  0
   38.2230   -2.5280    0.0000 C   0  0
   37.5090   -2.1160    0.0000 C   0  0
   36.7940   -2.5280    0.0000 C   0  0
   36.0800   -2.1160    0.0000 C   0  0
   35.3650   -2.5280    0.0000 C   0  0
   34.6510   -2.1160    0.0000 C   0  0
   33.9360   -2.5280    0.0000 C   0  0
   33.2220   -2.1160    0.0000 C   0  0
   32.5070   -2.5280    0.0000 C   0  0
   32.5070   -3.3530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB09058

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15731

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   30.7210   -3.3390    0.0000 C   0  0
   30.7210   -2.5140    0.0000 C   0  0  1  0  0  0
   30.0070   -2.1020    0.0000 C   0  0
   30.0070   -3.7520    0.0000 O   0  0
   29.2920   -2.5140    0.0000 O   0  0
   31.4360   -2.1020    0.0000 O   0  0
   30.0070   -4.5770    0.0000 P   0  0
   30.8320   -4.5770    0.0000 O   0  0
   29.1820   -4.5770    0.0000 O   0  0
   30.0070   -5.4020    0.0000 O   0  0
   29.2920   -5.8140    0.0000 C   0  0
   29.2920   -6.6390    0.0000 C   0  0
   28.5780   -7.0520    0.0000 N   0  0
   25.0060   -7.4640    0.0000 C   0  0
   24.2910   -7.0520    0.0000 C   0  0
   24.2910   -6.2270    0.0000 C   0  0
   23.5770   -5.8140    0.0000 C   0  0
   23.5770   -4.9890    0.0000 C   0  0
   22.8620   -4.5770    0.0000 C   0  0
   22.8620   -3.7520    0.0000 C   0  0
   22.1480   -3.3390    0.0000 C   0  0
   22.1480   -2.5140    0.0000 C   0  0
   22.8620   -2.1020    0.0000 C   0  0
   23.5770   -2.5140    0.0000 C   0  0
   24.2910   -2.1020    0.0000 C   0  0
   25.0060   -2.5140    0.0000 C   0  0
   25.7200   -2.1020    0.0000 C   0  0
   26.4340   -2.5140    0.0000 C   0  0
   27.1490   -2.1020    0.0000 C   0  0
   27.8640   -2.5140    0.0000 C   0  0
   28.5780   -2.1020    0.0000 C   0  0
   28.5780   -1.2770    0.0000 O   0  0
   35.7230    2.8480    0.0000 C   0  0
   36.4370    2.4360    0.0000 C   0  0
   36.4370    1.6110    0.0000 C   0  0
   37.1520    1.1980    0.0000 C   0  0
   37.1520    0.3730    0.0000 C   0  0
   37.8660   -0.0390    0.0000 C   0  0
   37.8660   -0.8640    0.0000 C   0  0
   38.5800   -1.2770    0.0000 C   0  0
   38.5800   -2.1020    0.0000 C   0  0
   37.8660   -2.5140    0.0000 C   0  0
   37.1520   -2.1020    0.0000 C   0  0
   36.4370   -2.5140    0.0000 C   0  0
   35.7230   -2.1020    0.0000 C   0  0
   35.0080   -2.5140    0.0000 C   0  0
   34.2940   -2.1020    0.0000 C   0  0
   33.5790   -2.5140    0.0000 C   0  0
   32.8650   -2.1020    0.0000 C   0  0
   32.1500   -2.5140    0.0000 C   0  0
   32.1500   -3.3390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:1(9Z))
LMGP02010052

> <Source_Id>
HMDB09059
LMGP02010052

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15732

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   30.8880   -3.4080    0.0000 C   0  0
   30.8880   -2.5830    0.0000 C   0  0  1  0  0  0
   30.1740   -2.1710    0.0000 C   0  0
   30.1740   -3.8210    0.0000 O   0  0
   29.4590   -2.5830    0.0000 O   0  0
   31.6020   -2.1710    0.0000 O   0  0
   30.1740   -4.6460    0.0000 P   0  0
   30.9980   -4.6460    0.0000 O   0  0
   29.3480   -4.6460    0.0000 O   0  0
   30.1740   -5.4710    0.0000 O   0  0
   29.4590   -5.8830    0.0000 C   0  0
   29.4590   -6.7080    0.0000 C   0  0
   28.7440   -7.1210    0.0000 N   0  0
   25.1720   -7.5330    0.0000 C   0  0
   24.4580   -7.1210    0.0000 C   0  0
   24.4580   -6.2960    0.0000 C   0  0
   23.7430   -5.8830    0.0000 C   0  0
   23.7430   -5.0580    0.0000 C   0  0
   23.0290   -4.6460    0.0000 C   0  0
   23.0290   -3.8210    0.0000 C   0  0
   22.3140   -3.4080    0.0000 C   0  0
   22.3140   -2.5830    0.0000 C   0  0
   23.0290   -2.1710    0.0000 C   0  0
   23.7430   -2.5830    0.0000 C   0  0
   24.4580   -2.1710    0.0000 C   0  0
   25.1720   -2.5830    0.0000 C   0  0
   25.8870   -2.1710    0.0000 C   0  0
   26.6010   -2.5830    0.0000 C   0  0
   27.3160   -2.1710    0.0000 C   0  0
   28.0300   -2.5830    0.0000 C   0  0
   28.7440   -2.1710    0.0000 C   0  0
   28.7440   -1.3460    0.0000 O   0  0
   35.8890    0.3040    0.0000 C   0  0
   36.6040   -0.1080    0.0000 C   0  0
   37.3180    0.3040    0.0000 C   0  0
   38.0330   -0.1080    0.0000 C   0  0
   38.7470    0.3040    0.0000 C   0  0
   39.4620   -0.1080    0.0000 C   0  0
   39.4620   -0.9330    0.0000 C   0  0
   38.7470   -1.3460    0.0000 C   0  0
   38.7470   -2.1710    0.0000 C   0  0
   38.0330   -2.5830    0.0000 C   0  0
   37.3180   -2.1710    0.0000 C   0  0
   36.6040   -2.5830    0.0000 C   0  0
   35.8890   -2.1710    0.0000 C   0  0
   35.1750   -2.5830    0.0000 C   0  0
   34.4600   -2.1710    0.0000 C   0  0
   33.7460   -2.5830    0.0000 C   0  0
   33.0310   -2.1710    0.0000 C   0  0
   32.3170   -2.5830    0.0000 C   0  0
   32.3170   -3.4080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:2(9Z,12Z))
LMGP02010048

> <Source_Id>
HMDB09060
LMGP02010048

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15733

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   32.2770   -6.7300    0.0000 C   0  0
   32.2770   -7.5540    0.0000 C   0  0  1  0  0  0
   31.5620   -7.9670    0.0000 C   0  0
   32.9910   -6.3170    0.0000 O   0  0
   30.8480   -7.5540    0.0000 O   0  0
   32.9910   -7.9670    0.0000 O   0  0
   32.9910   -5.4920    0.0000 P   0  0
   32.1660   -5.4920    0.0000 O   0  0
   33.8160   -5.4920    0.0000 O   0  0
   32.9910   -4.6670    0.0000 O   0  0
   33.7060   -4.2540    0.0000 C   0  0
   33.7060   -3.4300    0.0000 C   0  0
   34.4200   -3.0170    0.0000 N   0  0
   29.4190  -10.0300    0.0000 C   0  0
   29.4190   -9.2040    0.0000 C   0  0
   28.7040   -8.7920    0.0000 C   0  0
   27.9900   -9.2040    0.0000 C   0  0
   27.2750   -8.7920    0.0000 C   0  0
   26.5610   -9.2040    0.0000 C   0  0
   25.8460   -8.7920    0.0000 C   0  0
   25.1320   -9.2040    0.0000 C   0  0
   24.4180   -8.7920    0.0000 C   0  0
   24.4180   -7.9670    0.0000 C   0  0
   25.1320   -7.5540    0.0000 C   0  0
   25.8460   -7.9670    0.0000 C   0  0
   26.5610   -7.5540    0.0000 C   0  0
   27.2750   -7.9670    0.0000 C   0  0
   27.9900   -7.5540    0.0000 C   0  0
   28.7040   -7.9670    0.0000 C   0  0
   29.4190   -7.5540    0.0000 C   0  0
   30.1330   -7.9670    0.0000 C   0  0
   30.1330   -8.7920    0.0000 O   0  0
   35.1350   -6.7300    0.0000 C   0  0
   35.8490   -6.3170    0.0000 C   0  0
   35.8490   -5.4920    0.0000 C   0  0
   36.5640   -5.0800    0.0000 C   0  0
   36.5640   -4.2540    0.0000 C   0  0
   37.2780   -3.8420    0.0000 C   0  0
   37.9920   -4.2540    0.0000 C   0  0
   37.9920   -5.0800    0.0000 C   0  0
   38.7070   -5.4920    0.0000 C   0  0
   38.7070   -6.3170    0.0000 C   0  0
   37.9920   -6.7300    0.0000 C   0  0
   37.9920   -7.5540    0.0000 C   0  0
   37.2780   -7.9670    0.0000 C   0  0
   36.5640   -7.5540    0.0000 C   0  0
   35.8490   -7.9670    0.0000 C   0  0
   35.1350   -7.5540    0.0000 C   0  0
   34.4200   -7.9670    0.0000 C   0  0
   33.7060   -7.5540    0.0000 C   0  0
   33.7060   -6.7300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09061

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15734

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.5750   -3.9940    0.0000 C   0  0
   31.5750   -3.1690    0.0000 C   0  0  1  0  0  0
   30.8610   -2.7560    0.0000 C   0  0
   30.8610   -4.4060    0.0000 O   0  0
   30.1460   -3.1690    0.0000 O   0  0
   32.2900   -2.7560    0.0000 O   0  0
   30.8610   -5.2310    0.0000 P   0  0
   31.6860   -5.2310    0.0000 O   0  0
   30.0360   -5.2310    0.0000 O   0  0
   30.8610   -6.0560    0.0000 O   0  0
   30.1460   -6.4690    0.0000 C   0  0
   30.1460   -7.2940    0.0000 C   0  0
   29.4320   -7.7060    0.0000 N   0  0
   25.8600   -8.1190    0.0000 C   0  0
   25.1450   -7.7060    0.0000 C   0  0
   25.1450   -6.8810    0.0000 C   0  0
   24.4310   -6.4690    0.0000 C   0  0
   24.4310   -5.6440    0.0000 C   0  0
   23.7160   -5.2310    0.0000 C   0  0
   23.7160   -4.4060    0.0000 C   0  0
   23.0020   -3.9940    0.0000 C   0  0
   23.0020   -3.1690    0.0000 C   0  0
   23.7160   -2.7560    0.0000 C   0  0
   24.4310   -3.1690    0.0000 C   0  0
   25.1450   -2.7560    0.0000 C   0  0
   25.8600   -3.1690    0.0000 C   0  0
   26.5740   -2.7560    0.0000 C   0  0
   27.2890   -3.1690    0.0000 C   0  0
   28.0030   -2.7560    0.0000 C   0  0
   28.7180   -3.1690    0.0000 C   0  0
   29.4320   -2.7560    0.0000 C   0  0
   29.4320   -1.9310    0.0000 O   0  0
   37.2910    0.9560    0.0000 C   0  0
   38.0060    0.5440    0.0000 C   0  0
   38.7200    0.9560    0.0000 C   0  0
   39.4350    0.5440    0.0000 C   0  0
   39.4350   -0.2810    0.0000 C   0  0
   40.1490   -0.6940    0.0000 C   0  0
   40.1490   -1.5190    0.0000 C   0  0
   39.4350   -1.9310    0.0000 C   0  0
   39.4350   -2.7560    0.0000 C   0  0
   38.7200   -3.1690    0.0000 C   0  0
   38.0060   -2.7560    0.0000 C   0  0
   37.2910   -3.1690    0.0000 C   0  0
   36.5770   -2.7560    0.0000 C   0  0
   35.8620   -3.1690    0.0000 C   0  0
   35.1480   -2.7560    0.0000 C   0  0
   34.4330   -3.1690    0.0000 C   0  0
   33.7190   -2.7560    0.0000 C   0  0
   33.0040   -3.1690    0.0000 C   0  0
   33.0040   -3.9940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09062

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15735

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   32.9640   -7.2990    0.0000 C   0  0
   32.9640   -8.1240    0.0000 C   0  0  1  0  0  0
   32.2500   -8.5370    0.0000 C   0  0
   33.6790   -6.8870    0.0000 O   0  0
   31.5350   -8.1240    0.0000 O   0  0
   33.6790   -8.5370    0.0000 O   0  0
   33.6790   -6.0620    0.0000 P   0  0
   32.8540   -6.0620    0.0000 O   0  0
   34.5040   -6.0620    0.0000 O   0  0
   33.6790   -5.2370    0.0000 O   0  0
   34.3930   -4.8240    0.0000 C   0  0
   34.3930   -3.9990    0.0000 C   0  0
   35.1080   -3.5870    0.0000 N   0  0
   30.1060  -10.5990    0.0000 C   0  0
   30.1060   -9.7740    0.0000 C   0  0
   29.3920   -9.3620    0.0000 C   0  0
   28.6770   -9.7740    0.0000 C   0  0
   27.9630   -9.3620    0.0000 C   0  0
   27.2480   -9.7740    0.0000 C   0  0
   26.5340   -9.3620    0.0000 C   0  0
   25.8200   -9.7740    0.0000 C   0  0
   25.1050   -9.3620    0.0000 C   0  0
   25.1050   -8.5370    0.0000 C   0  0
   25.8200   -8.1240    0.0000 C   0  0
   26.5340   -8.5370    0.0000 C   0  0
   27.2480   -8.1240    0.0000 C   0  0
   27.9630   -8.5370    0.0000 C   0  0
   28.6770   -8.1240    0.0000 C   0  0
   29.3920   -8.5370    0.0000 C   0  0
   30.1060   -8.1240    0.0000 C   0  0
   30.8210   -8.5370    0.0000 C   0  0
   30.8210   -9.3620    0.0000 O   0  0
   35.1080   -6.0620    0.0000 C   0  0
   35.8220   -5.6490    0.0000 C   0  0
   35.8220   -4.8240    0.0000 C   0  0
   36.5360   -4.4120    0.0000 C   0  0
   37.2510   -4.8240    0.0000 C   0  0
   37.9660   -4.4120    0.0000 C   0  0
   38.6800   -4.8240    0.0000 C   0  0
   38.6800   -5.6490    0.0000 C   0  0
   39.3940   -6.0620    0.0000 C   0  0
   39.3940   -6.8870    0.0000 C   0  0
   38.6800   -7.2990    0.0000 C   0  0
   38.6800   -8.1240    0.0000 C   0  0
   37.9660   -8.5370    0.0000 C   0  0
   37.2510   -8.1240    0.0000 C   0  0
   36.5360   -8.5370    0.0000 C   0  0
   35.8220   -8.1240    0.0000 C   0  0
   35.1080   -8.5370    0.0000 C   0  0
   34.3930   -8.1240    0.0000 C   0  0
   34.3930   -7.2990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09063

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15736

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.0510   -8.0020    0.0000 C   0  0
   33.0510   -8.8270    0.0000 C   0  0  1  0  0  0
   32.3370   -9.2390    0.0000 C   0  0
   33.7660   -7.5890    0.0000 O   0  0
   31.6220   -8.8270    0.0000 O   0  0
   33.7660   -9.2390    0.0000 O   0  0
   33.7660   -6.7640    0.0000 P   0  0
   32.9400   -6.7640    0.0000 O   0  0
   34.5900   -6.7640    0.0000 O   0  0
   33.7660   -5.9390    0.0000 O   0  0
   34.4800   -5.5270    0.0000 C   0  0
   34.4800   -4.7020    0.0000 C   0  0
   35.1940   -4.2890    0.0000 N   0  0
   30.1930  -11.3020    0.0000 C   0  0
   30.1930  -10.4770    0.0000 C   0  0
   29.4790  -10.0640    0.0000 C   0  0
   28.7640  -10.4770    0.0000 C   0  0
   28.0500  -10.0640    0.0000 C   0  0
   27.3350  -10.4770    0.0000 C   0  0
   26.6210  -10.0640    0.0000 C   0  0
   25.9060  -10.4770    0.0000 C   0  0
   25.1920  -10.0640    0.0000 C   0  0
   25.1920   -9.2390    0.0000 C   0  0
   25.9060   -8.8270    0.0000 C   0  0
   26.6210   -9.2390    0.0000 C   0  0
   27.3350   -8.8270    0.0000 C   0  0
   28.0500   -9.2390    0.0000 C   0  0
   28.7640   -8.8270    0.0000 C   0  0
   29.4790   -9.2390    0.0000 C   0  0
   30.1930   -8.8270    0.0000 C   0  0
   30.9080   -9.2390    0.0000 C   0  0
   30.9080  -10.0640    0.0000 O   0  0
   48.0550   -9.2390    0.0000 C   0  0
   47.3400   -8.8270    0.0000 C   0  0
   46.6260   -9.2390    0.0000 C   0  0
   45.9120   -8.8270    0.0000 C   0  0
   45.1970   -9.2390    0.0000 C   0  0
   44.4830   -8.8270    0.0000 C   0  0
   43.7680   -9.2390    0.0000 C   0  0
   43.0540   -8.8270    0.0000 C   0  0
   42.3390   -9.2390    0.0000 C   0  0
   41.6250   -8.8270    0.0000 C   0  0
   40.9100   -9.2390    0.0000 C   0  0
   40.1960   -8.8270    0.0000 C   0  0
   39.4810   -9.2390    0.0000 C   0  0
   38.7670   -8.8270    0.0000 C   0  0
   38.0520   -9.2390    0.0000 C   0  0
   37.3380   -8.8270    0.0000 C   0  0
   36.6230   -9.2390    0.0000 C   0  0
   35.9090   -8.8270    0.0000 C   0  0
   35.1940   -9.2390    0.0000 C   0  0
   34.4800   -8.8270    0.0000 C   0  0
   34.4800   -8.0020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:0)
LMGP02010143

> <Source_Id>
HMDB09064
LMGP02010143

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15737

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.8470   -3.0730    0.0000 C   0  0
   30.8470   -2.2480    0.0000 C   0  0  1  0  0  0
   30.1320   -1.8350    0.0000 C   0  0
   30.1320   -3.4850    0.0000 O   0  0
   29.4180   -2.2480    0.0000 O   0  0
   31.5620   -1.8350    0.0000 O   0  0
   30.1320   -4.3100    0.0000 P   0  0
   30.9580   -4.3100    0.0000 O   0  0
   29.3080   -4.3100    0.0000 O   0  0
   30.1320   -5.1350    0.0000 O   0  0
   29.4180   -5.5480    0.0000 C   0  0
   29.4180   -6.3730    0.0000 C   0  0
   28.7040   -6.7850    0.0000 N   0  0
   25.1310   -7.1980    0.0000 C   0  0
   24.4170   -6.7850    0.0000 C   0  0
   24.4170   -5.9600    0.0000 C   0  0
   23.7020   -5.5480    0.0000 C   0  0
   23.7020   -4.7230    0.0000 C   0  0
   22.9880   -4.3100    0.0000 C   0  0
   22.9880   -3.4850    0.0000 C   0  0
   22.2730   -3.0730    0.0000 C   0  0
   22.2730   -2.2480    0.0000 C   0  0
   22.9880   -1.8350    0.0000 C   0  0
   23.7020   -2.2480    0.0000 C   0  0
   24.4170   -1.8350    0.0000 C   0  0
   25.1310   -2.2480    0.0000 C   0  0
   25.8460   -1.8350    0.0000 C   0  0
   26.5600   -2.2480    0.0000 C   0  0
   27.2750   -1.8350    0.0000 C   0  0
   27.9890   -2.2480    0.0000 C   0  0
   28.7040   -1.8350    0.0000 C   0  0
   28.7040   -1.0100    0.0000 O   0  0
   37.2770    3.1150    0.0000 C   0  0
   37.9920    2.7020    0.0000 C   0  0
   37.9920    1.8770    0.0000 C   0  0
   38.7060    1.4650    0.0000 C   0  0
   38.7060    0.6400    0.0000 C   0  0
   39.4210    0.2270    0.0000 C   0  0
   39.4210   -0.5980    0.0000 C   0  0
   40.1350   -1.0100    0.0000 C   0  0
   40.1350   -1.8350    0.0000 C   0  0
   39.4210   -2.2480    0.0000 C   0  0
   38.7060   -1.8350    0.0000 C   0  0
   37.9920   -2.2480    0.0000 C   0  0
   37.2770   -1.8350    0.0000 C   0  0
   36.5630   -2.2480    0.0000 C   0  0
   35.8480   -1.8350    0.0000 C   0  0
   35.1340   -2.2480    0.0000 C   0  0
   34.4190   -1.8350    0.0000 C   0  0
   33.7050   -2.2480    0.0000 C   0  0
   32.9900   -1.8350    0.0000 C   0  0
   32.2760   -2.2480    0.0000 C   0  0
   32.2760   -3.0730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:1(11Z))
LMGP02010126

> <Source_Id>
HMDB09065
LMGP02010126

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15738

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.6950   -3.8260    0.0000 C   0  0
   31.6950   -3.0010    0.0000 C   0  0  1  0  0  0
   30.9800   -2.5890    0.0000 C   0  0
   30.9800   -4.2390    0.0000 O   0  0
   30.2660   -3.0010    0.0000 O   0  0
   32.4090   -2.5890    0.0000 O   0  0
   30.9800   -5.0640    0.0000 P   0  0
   31.8050   -5.0640    0.0000 O   0  0
   30.1550   -5.0640    0.0000 O   0  0
   30.9800   -5.8890    0.0000 O   0  0
   30.2660   -6.3010    0.0000 C   0  0
   30.2660   -7.1260    0.0000 C   0  0
   29.5520   -7.5390    0.0000 N   0  0
   25.9790   -7.9510    0.0000 C   0  0
   25.2650   -7.5390    0.0000 C   0  0
   25.2650   -6.7140    0.0000 C   0  0
   24.5500   -6.3010    0.0000 C   0  0
   24.5500   -5.4760    0.0000 C   0  0
   23.8360   -5.0640    0.0000 C   0  0
   23.8360   -4.2390    0.0000 C   0  0
   23.1210   -3.8260    0.0000 C   0  0
   23.1210   -3.0010    0.0000 C   0  0
   23.8360   -2.5890    0.0000 C   0  0
   24.5500   -3.0010    0.0000 C   0  0
   25.2650   -2.5890    0.0000 C   0  0
   25.9790   -3.0010    0.0000 C   0  0
   26.6940   -2.5890    0.0000 C   0  0
   27.4080   -3.0010    0.0000 C   0  0
   28.1220   -2.5890    0.0000 C   0  0
   28.8370   -3.0010    0.0000 C   0  0
   29.5520   -2.5890    0.0000 C   0  0
   29.5520   -1.7640    0.0000 O   0  0
   38.1250   -0.1140    0.0000 C   0  0
   38.8400   -0.5260    0.0000 C   0  0
   39.5540   -0.1140    0.0000 C   0  0
   40.2690   -0.5260    0.0000 C   0  0
   40.9830   -0.1140    0.0000 C   0  0
   41.6980   -0.5260    0.0000 C   0  0
   41.6980   -1.3510    0.0000 C   0  0
   40.9830   -1.7640    0.0000 C   0  0
   40.9830   -2.5890    0.0000 C   0  0
   40.2690   -3.0010    0.0000 C   0  0
   39.5540   -2.5890    0.0000 C   0  0
   38.8400   -3.0010    0.0000 C   0  0
   38.1250   -2.5890    0.0000 C   0  0
   37.4110   -3.0010    0.0000 C   0  0
   36.6960   -2.5890    0.0000 C   0  0
   35.9820   -3.0010    0.0000 C   0  0
   35.2670   -2.5890    0.0000 C   0  0
   34.5530   -3.0010    0.0000 C   0  0
   33.8380   -2.5890    0.0000 C   0  0
   33.1240   -3.0010    0.0000 C   0  0
   33.1240   -3.8260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09066

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15739

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   20.2620   -5.8870    0.0000 C   0  0
   19.5190   -6.2470    0.0000 C   0  0  1  0  0  0
   18.8360   -5.7840    0.0000 C   0  0
   20.9450   -6.3500    0.0000 O   0  0
   18.0940   -6.1440    0.0000 O   0  0
   19.4600   -7.0700    0.0000 O   0  0
   21.6870   -5.9900    0.0000 P   0  0
   22.0470   -6.7320    0.0000 O   0  0
   21.3270   -5.2480    0.0000 O   0  0
   22.4290   -5.6300    0.0000 O   0  0
   23.1120   -6.0930    0.0000 C   0  0
   23.8540   -5.7330    0.0000 C   0  0
   24.5370   -6.1960    0.0000 N   0  0
   13.4620  -10.7730    0.0000 C   0  0
   12.7790  -10.3100    0.0000 C   0  0
   12.8380   -9.4870    0.0000 C   0  0
   12.1560   -9.0240    0.0000 C   0  0
   12.2150   -8.2010    0.0000 C   0  0
   11.5320   -7.7380    0.0000 C   0  0
   11.5920   -6.9160    0.0000 C   0  0
   10.9080   -6.4530    0.0000 C   0  0
   10.9680   -5.6300    0.0000 C   0  0
   11.7100   -5.2700    0.0000 C   0  0
   12.3930   -5.7330    0.0000 C   0  0
   13.1360   -5.3730    0.0000 C   0  0
   13.8180   -5.8360    0.0000 C   0  0
   14.5610   -5.4760    0.0000 C   0  0
   15.2440   -5.9380    0.0000 C   0  0
   15.9860   -5.5780    0.0000 C   0  0
   16.6690   -6.0410    0.0000 C   0  0
   17.4110   -5.6810    0.0000 C   0  0
   17.4700   -4.8580    0.0000 O   0  0
   25.6060  -11.2360    0.0000 C   0  0
   24.8640  -11.5960    0.0000 C   0  0
   24.1810  -11.1330    0.0000 C   0  0
   23.4390  -11.4930    0.0000 C   0  0
   22.7560  -11.0300    0.0000 C   0  0
   22.0140  -11.3900    0.0000 C   0  0
   21.3310  -10.9270    0.0000 C   0  0
   20.5880  -11.2870    0.0000 C   0  0
   20.5290  -12.1100    0.0000 C   0  0
   19.7870  -12.4700    0.0000 C   0  0
   19.1040  -12.0070    0.0000 C   0  0
   18.3610  -12.3670    0.0000 C   0  0
   17.6780  -11.9040    0.0000 C   0  0
   17.7380  -11.0810    0.0000 C   0  0
   17.0550  -10.6180    0.0000 C   0  0
   17.1140   -9.7960    0.0000 C   0  0
   17.8560   -9.4360    0.0000 C   0  0
   17.9160   -8.6130    0.0000 C   0  0
   18.6580   -8.2530    0.0000 C   0  0
   18.7180   -7.4300    0.0000 C   0  0
   18.0350   -6.9670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:3(5Z,8Z,11Z))
LMGP02010115

> <Source_Id>
HMDB09067
LMGP02010115

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15740

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.0740   -7.7420    0.0000 C   0  0
   33.0740   -8.5670    0.0000 C   0  0  1  0  0  0
   32.3590   -8.9800    0.0000 C   0  0
   33.7880   -7.3300    0.0000 O   0  0
   31.6450   -8.5670    0.0000 O   0  0
   33.7880   -8.9800    0.0000 O   0  0
   33.7880   -6.5050    0.0000 P   0  0
   32.9630   -6.5050    0.0000 O   0  0
   34.6130   -6.5050    0.0000 O   0  0
   33.7880   -5.6800    0.0000 O   0  0
   34.5030   -5.2670    0.0000 C   0  0
   34.5030   -4.4420    0.0000 C   0  0
   35.2170   -4.0300    0.0000 N   0  0
   30.2160  -11.0420    0.0000 C   0  0
   30.2160  -10.2170    0.0000 C   0  0
   29.5020   -9.8050    0.0000 C   0  0
   28.7870  -10.2170    0.0000 C   0  0
   28.0730   -9.8050    0.0000 C   0  0
   27.3580  -10.2170    0.0000 C   0  0
   26.6440   -9.8050    0.0000 C   0  0
   25.9290  -10.2170    0.0000 C   0  0
   25.2150   -9.8050    0.0000 C   0  0
   25.2150   -8.9800    0.0000 C   0  0
   25.9290   -8.5670    0.0000 C   0  0
   26.6440   -8.9800    0.0000 C   0  0
   27.3580   -8.5670    0.0000 C   0  0
   28.0730   -8.9800    0.0000 C   0  0
   28.7870   -8.5670    0.0000 C   0  0
   29.5020   -8.9800    0.0000 C   0  0
   30.2160   -8.5670    0.0000 C   0  0
   30.9300   -8.9800    0.0000 C   0  0
   30.9300   -9.8050    0.0000 O   0  0
   37.3610   -7.7420    0.0000 C   0  0
   38.0750   -7.3300    0.0000 C   0  0
   38.0750   -6.5050    0.0000 C   0  0
   38.7900   -6.0920    0.0000 C   0  0
   38.7900   -5.2670    0.0000 C   0  0
   39.5040   -4.8550    0.0000 C   0  0
   40.2190   -5.2670    0.0000 C   0  0
   40.2190   -6.0920    0.0000 C   0  0
   40.9330   -6.5050    0.0000 C   0  0
   40.9330   -7.3300    0.0000 C   0  0
   40.2190   -7.7420    0.0000 C   0  0
   40.2190   -8.5670    0.0000 C   0  0
   39.5040   -8.9800    0.0000 C   0  0
   38.7900   -8.5670    0.0000 C   0  0
   38.0750   -8.9800    0.0000 C   0  0
   37.3610   -8.5670    0.0000 C   0  0
   36.6460   -8.9800    0.0000 C   0  0
   35.9320   -8.5670    0.0000 C   0  0
   35.2170   -8.9800    0.0000 C   0  0
   34.5030   -8.5670    0.0000 C   0  0
   34.5030   -7.7420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09068

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15741

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.4080   -6.4420    0.0000 C   0  0
   20.6650   -6.8020    0.0000 C   0  0  1  0  0  0
   19.9820   -6.3390    0.0000 C   0  0
   22.0900   -6.9050    0.0000 O   0  0
   19.2400   -6.6990    0.0000 O   0  0
   20.6060   -7.6250    0.0000 O   0  0
   22.8330   -6.5450    0.0000 P   0  0
   23.1930   -7.2870    0.0000 O   0  0
   22.4730   -5.8030    0.0000 O   0  0
   23.5750   -6.1850    0.0000 O   0  0
   24.2580   -6.6480    0.0000 C   0  0
   25.0000   -6.2880    0.0000 C   0  0
   25.6830   -6.7510    0.0000 N   0  0
   14.6080  -11.3280    0.0000 C   0  0
   13.9250  -10.8650    0.0000 C   0  0
   13.9840  -10.0420    0.0000 C   0  0
   13.3010   -9.5790    0.0000 C   0  0
   13.3610   -8.7560    0.0000 C   0  0
   12.6780   -8.2940    0.0000 C   0  0
   12.7370   -7.4710    0.0000 C   0  0
   12.0540   -7.0080    0.0000 C   0  0
   12.1140   -6.1850    0.0000 C   0  0
   12.8560   -5.8250    0.0000 C   0  0
   13.5390   -6.2880    0.0000 C   0  0
   14.2810   -5.9280    0.0000 C   0  0
   14.9640   -6.3910    0.0000 C   0  0
   15.7060   -6.0310    0.0000 C   0  0
   16.3890   -6.4940    0.0000 C   0  0
   17.1320   -6.1340    0.0000 C   0  0
   17.8150   -6.5960    0.0000 C   0  0
   18.5570   -6.2360    0.0000 C   0  0
   18.6160   -5.4140    0.0000 O   0  0
   19.6260  -11.2760    0.0000 C   0  0
   19.6850  -10.4540    0.0000 C   0  0
   20.4280  -10.0940    0.0000 C   0  0
   21.1100  -10.5560    0.0000 C   0  0
   21.8530  -10.1960    0.0000 C   0  0
   22.5360  -10.6590    0.0000 C   0  0
   22.4760  -11.4820    0.0000 C   0  0
   21.7340  -11.8420    0.0000 C   0  0
   21.6750  -12.6650    0.0000 C   0  0
   20.9320  -13.0250    0.0000 C   0  0
   20.2490  -12.5620    0.0000 C   0  0
   19.5070  -12.9220    0.0000 C   0  0
   18.8240  -12.4590    0.0000 C   0  0
   18.8840  -11.6360    0.0000 C   0  0
   18.2010  -11.1740    0.0000 C   0  0
   18.2600  -10.3510    0.0000 C   0  0
   19.0020   -9.9910    0.0000 C   0  0
   19.0620   -9.1680    0.0000 C   0  0
   19.8040   -8.8080    0.0000 C   0  0
   19.8630   -7.9850    0.0000 C   0  0
   19.1800   -7.5220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09069

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15742

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.0740   -7.6290    0.0000 C   0  0
   33.0740   -8.4540    0.0000 C   0  0  1  0  0  0
   32.3590   -8.8660    0.0000 C   0  0
   33.7880   -7.2160    0.0000 O   0  0
   31.6450   -8.4540    0.0000 O   0  0
   33.7880   -8.8660    0.0000 O   0  0
   33.7880   -6.3910    0.0000 P   0  0
   32.9630   -6.3910    0.0000 O   0  0
   34.6130   -6.3910    0.0000 O   0  0
   33.7880   -5.5660    0.0000 O   0  0
   34.5030   -5.1540    0.0000 C   0  0
   34.5030   -4.3290    0.0000 C   0  0
   35.2170   -3.9160    0.0000 N   0  0
   30.2160  -10.9290    0.0000 C   0  0
   30.2160  -10.1040    0.0000 C   0  0
   29.5020   -9.6910    0.0000 C   0  0
   28.7870  -10.1040    0.0000 C   0  0
   28.0730   -9.6910    0.0000 C   0  0
   27.3580  -10.1040    0.0000 C   0  0
   26.6440   -9.6910    0.0000 C   0  0
   25.9290  -10.1040    0.0000 C   0  0
   25.2150   -9.6910    0.0000 C   0  0
   25.2150   -8.8660    0.0000 C   0  0
   25.9290   -8.4540    0.0000 C   0  0
   26.6440   -8.8660    0.0000 C   0  0
   27.3580   -8.4540    0.0000 C   0  0
   28.0730   -8.8660    0.0000 C   0  0
   28.7870   -8.4540    0.0000 C   0  0
   29.5020   -8.8660    0.0000 C   0  0
   30.2160   -8.4540    0.0000 C   0  0
   30.9300   -8.8660    0.0000 C   0  0
   30.9300   -9.6910    0.0000 O   0  0
   36.6460   -6.3910    0.0000 C   0  0
   37.3610   -5.9790    0.0000 C   0  0
   37.3610   -5.1540    0.0000 C   0  0
   38.0750   -4.7410    0.0000 C   0  0
   38.7900   -5.1540    0.0000 C   0  0
   39.5040   -4.7410    0.0000 C   0  0
   40.2190   -5.1540    0.0000 C   0  0
   40.2190   -5.9790    0.0000 C   0  0
   40.9330   -6.3910    0.0000 C   0  0
   40.9330   -7.2160    0.0000 C   0  0
   40.2190   -7.6290    0.0000 C   0  0
   40.2190   -8.4540    0.0000 C   0  0
   39.5040   -8.8660    0.0000 C   0  0
   38.7900   -8.4540    0.0000 C   0  0
   38.0750   -8.8660    0.0000 C   0  0
   37.3610   -8.4540    0.0000 C   0  0
   36.6460   -8.8660    0.0000 C   0  0
   35.9320   -8.4540    0.0000 C   0  0
   35.2170   -8.8660    0.0000 C   0  0
   34.5030   -8.4540    0.0000 C   0  0
   34.5030   -7.6290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09070

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15743

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.4080   -6.5560    0.0000 C   0  0
   20.6650   -6.9160    0.0000 C   0  0  1  0  0  0
   19.9820   -6.4530    0.0000 C   0  0
   22.0900   -7.0180    0.0000 O   0  0
   19.2400   -6.8130    0.0000 O   0  0
   20.6060   -7.7380    0.0000 O   0  0
   22.8330   -6.6580    0.0000 P   0  0
   23.1930   -7.4010    0.0000 O   0  0
   22.4730   -5.9160    0.0000 O   0  0
   23.5750   -6.2980    0.0000 O   0  0
   24.2580   -6.7610    0.0000 C   0  0
   25.0000   -6.4010    0.0000 C   0  0
   25.6830   -6.8640    0.0000 N   0  0
   14.6080  -11.4410    0.0000 C   0  0
   13.9250  -10.9780    0.0000 C   0  0
   13.9840  -10.1560    0.0000 C   0  0
   13.3010   -9.6930    0.0000 C   0  0
   13.3610   -8.8700    0.0000 C   0  0
   12.6780   -8.4070    0.0000 C   0  0
   12.7370   -7.5840    0.0000 C   0  0
   12.0540   -7.1210    0.0000 C   0  0
   12.1140   -6.2980    0.0000 C   0  0
   12.8560   -5.9380    0.0000 C   0  0
   13.5390   -6.4010    0.0000 C   0  0
   14.2810   -6.0410    0.0000 C   0  0
   14.9640   -6.5040    0.0000 C   0  0
   15.7060   -6.1440    0.0000 C   0  0
   16.3890   -6.6070    0.0000 C   0  0
   17.1320   -6.2470    0.0000 C   0  0
   17.8150   -6.7100    0.0000 C   0  0
   18.5570   -6.3500    0.0000 C   0  0
   18.6160   -5.5270    0.0000 O   0  0
   20.4280  -10.2070    0.0000 C   0  0
   20.4870   -9.3840    0.0000 C   0  0
   21.2290   -9.0240    0.0000 C   0  0
   21.9120   -9.4870    0.0000 C   0  0
   21.8530  -10.3100    0.0000 C   0  0
   22.5360  -10.7730    0.0000 C   0  0
   22.4760  -11.5960    0.0000 C   0  0
   21.7340  -11.9560    0.0000 C   0  0
   21.6750  -12.7780    0.0000 C   0  0
   20.9320  -13.1380    0.0000 C   0  0
   20.2490  -12.6760    0.0000 C   0  0
   19.5070  -13.0360    0.0000 C   0  0
   18.8240  -12.5730    0.0000 C   0  0
   18.8840  -11.7500    0.0000 C   0  0
   18.2010  -11.2870    0.0000 C   0  0
   18.2600  -10.4640    0.0000 C   0  0
   19.0020  -10.1040    0.0000 C   0  0
   19.0620   -9.2810    0.0000 C   0  0
   19.8040   -8.9210    0.0000 C   0  0
   19.8630   -8.0980    0.0000 C   0  0
   19.1800   -7.6360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09071

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15744

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.1220   -8.2950    0.0000 C   0  0
   33.1220   -9.1200    0.0000 C   0  0  1  0  0  0
   32.4080   -9.5330    0.0000 C   0  0
   33.8370   -7.8830    0.0000 O   0  0
   31.6940   -9.1200    0.0000 O   0  0
   33.8370   -9.5330    0.0000 O   0  0
   33.8370   -7.0580    0.0000 P   0  0
   33.0120   -7.0580    0.0000 O   0  0
   34.6620   -7.0580    0.0000 O   0  0
   33.8370   -6.2330    0.0000 O   0  0
   34.5510   -5.8200    0.0000 C   0  0
   34.5510   -4.9950    0.0000 C   0  0
   35.2660   -4.5830    0.0000 N   0  0
   30.2640  -11.5950    0.0000 C   0  0
   30.2640  -10.7700    0.0000 C   0  0
   29.5500  -10.3580    0.0000 C   0  0
   28.8360  -10.7700    0.0000 C   0  0
   28.1210  -10.3580    0.0000 C   0  0
   27.4070  -10.7700    0.0000 C   0  0
   26.6920  -10.3580    0.0000 C   0  0
   25.9780  -10.7700    0.0000 C   0  0
   25.2630  -10.3580    0.0000 C   0  0
   25.2630   -9.5330    0.0000 C   0  0
   25.9780   -9.1200    0.0000 C   0  0
   26.6920   -9.5330    0.0000 C   0  0
   27.4070   -9.1200    0.0000 C   0  0
   28.1210   -9.5330    0.0000 C   0  0
   28.8360   -9.1200    0.0000 C   0  0
   29.5500   -9.5330    0.0000 C   0  0
   30.2640   -9.1200    0.0000 C   0  0
   30.9790   -9.5330    0.0000 C   0  0
   30.9790  -10.3580    0.0000 O   0  0
   49.5550   -9.5330    0.0000 C   0  0
   48.8410   -9.1200    0.0000 C   0  0
   48.1260   -9.5330    0.0000 C   0  0
   47.4120   -9.1200    0.0000 C   0  0
   46.6970   -9.5330    0.0000 C   0  0
   45.9830   -9.1200    0.0000 C   0  0
   45.2680   -9.5330    0.0000 C   0  0
   44.5540   -9.1200    0.0000 C   0  0
   43.8400   -9.5330    0.0000 C   0  0
   43.1250   -9.1200    0.0000 C   0  0
   42.4100   -9.5330    0.0000 C   0  0
   41.6960   -9.1200    0.0000 C   0  0
   40.9820   -9.5330    0.0000 C   0  0
   40.2670   -9.1200    0.0000 C   0  0
   39.5530   -9.5330    0.0000 C   0  0
   38.8380   -9.1200    0.0000 C   0  0
   38.1240   -9.5330    0.0000 C   0  0
   37.4090   -9.1200    0.0000 C   0  0
   36.6950   -9.5330    0.0000 C   0  0
   35.9800   -9.1200    0.0000 C   0  0
   35.2660   -9.5330    0.0000 C   0  0
   34.5510   -9.1200    0.0000 C   0  0
   34.5510   -8.2950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:0)
LMGP02010161

> <Source_Id>
HMDB09072
LMGP02010161

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15745

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   30.9570   -2.7990    0.0000 C   0  0
   30.9570   -1.9740    0.0000 C   0  0  1  0  0  0
   30.2420   -1.5620    0.0000 C   0  0
   30.2420   -3.2120    0.0000 O   0  0
   29.5280   -1.9740    0.0000 O   0  0
   31.6710   -1.5620    0.0000 O   0  0
   30.2420   -4.0370    0.0000 P   0  0
   31.0670   -4.0370    0.0000 O   0  0
   29.4170   -4.0370    0.0000 O   0  0
   30.2420   -4.8620    0.0000 O   0  0
   29.5280   -5.2740    0.0000 C   0  0
   29.5280   -6.0990    0.0000 C   0  0
   28.8130   -6.5120    0.0000 N   0  0
   25.2410   -6.9240    0.0000 C   0  0
   24.5270   -6.5120    0.0000 C   0  0
   24.5270   -5.6870    0.0000 C   0  0
   23.8120   -5.2740    0.0000 C   0  0
   23.8120   -4.4490    0.0000 C   0  0
   23.0980   -4.0370    0.0000 C   0  0
   23.0980   -3.2120    0.0000 C   0  0
   22.3830   -2.7990    0.0000 C   0  0
   22.3830   -1.9740    0.0000 C   0  0
   23.0980   -1.5620    0.0000 C   0  0
   23.8120   -1.9740    0.0000 C   0  0
   24.5270   -1.5620    0.0000 C   0  0
   25.2410   -1.9740    0.0000 C   0  0
   25.9560   -1.5620    0.0000 C   0  0
   26.6700   -1.9740    0.0000 C   0  0
   27.3840   -1.5620    0.0000 C   0  0
   28.0990   -1.9740    0.0000 C   0  0
   28.8130   -1.5620    0.0000 C   0  0
   28.8130   -0.7370    0.0000 O   0  0
   38.8160    3.3880    0.0000 C   0  0
   39.5300    2.9760    0.0000 C   0  0
   39.5300    2.1510    0.0000 C   0  0
   40.2450    1.7380    0.0000 C   0  0
   40.2450    0.9130    0.0000 C   0  0
   40.9590    0.5010    0.0000 C   0  0
   40.9590   -0.3240    0.0000 C   0  0
   41.6740   -0.7370    0.0000 C   0  0
   41.6740   -1.5620    0.0000 C   0  0
   40.9590   -1.9740    0.0000 C   0  0
   40.2450   -1.5620    0.0000 C   0  0
   39.5300   -1.9740    0.0000 C   0  0
   38.8160   -1.5620    0.0000 C   0  0
   38.1020   -1.9740    0.0000 C   0  0
   37.3870   -1.5620    0.0000 C   0  0
   36.6730   -1.9740    0.0000 C   0  0
   35.9580   -1.5620    0.0000 C   0  0
   35.2440   -1.9740    0.0000 C   0  0
   34.5290   -1.5620    0.0000 C   0  0
   33.8150   -1.9740    0.0000 C   0  0
   33.1000   -1.5620    0.0000 C   0  0
   32.3860   -1.9740    0.0000 C   0  0
   32.3860   -2.7990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:1(13Z))

> <Source_Id>
HMDB09073

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15746

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.7990   -3.5510    0.0000 C   0  0
   31.7990   -2.7260    0.0000 C   0  0  1  0  0  0
   31.0840   -2.3130    0.0000 C   0  0
   31.0840   -3.9630    0.0000 O   0  0
   30.3700   -2.7260    0.0000 O   0  0
   32.5140   -2.3130    0.0000 O   0  0
   31.0840   -4.7880    0.0000 P   0  0
   31.9100   -4.7880    0.0000 O   0  0
   30.2600   -4.7880    0.0000 O   0  0
   31.0840   -5.6130    0.0000 O   0  0
   30.3700   -6.0260    0.0000 C   0  0
   30.3700   -6.8510    0.0000 C   0  0
   29.6560   -7.2630    0.0000 N   0  0
   26.0830   -7.6760    0.0000 C   0  0
   25.3690   -7.2630    0.0000 C   0  0
   25.3690   -6.4380    0.0000 C   0  0
   24.6540   -6.0260    0.0000 C   0  0
   24.6540   -5.2010    0.0000 C   0  0
   23.9400   -4.7880    0.0000 C   0  0
   23.9400   -3.9630    0.0000 C   0  0
   23.2250   -3.5510    0.0000 C   0  0
   23.2250   -2.7260    0.0000 C   0  0
   23.9400   -2.3130    0.0000 C   0  0
   24.6540   -2.7260    0.0000 C   0  0
   25.3690   -2.3130    0.0000 C   0  0
   26.0830   -2.7260    0.0000 C   0  0
   26.7980   -2.3130    0.0000 C   0  0
   27.5120   -2.7260    0.0000 C   0  0
   28.2270   -2.3130    0.0000 C   0  0
   28.9410   -2.7260    0.0000 C   0  0
   29.6560   -2.3130    0.0000 C   0  0
   29.6560   -1.4880    0.0000 O   0  0
   39.6580    0.1620    0.0000 C   0  0
   40.3730   -0.2510    0.0000 C   0  0
   41.0870    0.1620    0.0000 C   0  0
   41.8020   -0.2510    0.0000 C   0  0
   42.5160    0.1620    0.0000 C   0  0
   43.2300   -0.2510    0.0000 C   0  0
   43.2300   -1.0760    0.0000 C   0  0
   42.5160   -1.4880    0.0000 C   0  0
   42.5160   -2.3130    0.0000 C   0  0
   41.8020   -2.7260    0.0000 C   0  0
   41.0870   -2.3130    0.0000 C   0  0
   40.3730   -2.7260    0.0000 C   0  0
   39.6580   -2.3130    0.0000 C   0  0
   38.9440   -2.7260    0.0000 C   0  0
   38.2290   -2.3130    0.0000 C   0  0
   37.5150   -2.7260    0.0000 C   0  0
   36.8000   -2.3130    0.0000 C   0  0
   36.0860   -2.7260    0.0000 C   0  0
   35.3710   -2.3130    0.0000 C   0  0
   34.6570   -2.7260    0.0000 C   0  0
   33.9420   -2.3130    0.0000 C   0  0
   33.2280   -2.7260    0.0000 C   0  0
   33.2280   -3.5510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09074

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15747

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   30.7380   -3.8130    0.0000 C   0  0
   30.7380   -2.9880    0.0000 C   0  0  1  0  0  0
   30.0240   -2.5760    0.0000 C   0  0
   30.0240   -4.2260    0.0000 O   0  0
   29.3090   -2.9880    0.0000 O   0  0
   31.4530   -2.5760    0.0000 O   0  0
   30.0240   -5.0510    0.0000 P   0  0
   30.8490   -5.0510    0.0000 O   0  0
   29.1990   -5.0510    0.0000 O   0  0
   30.0240   -5.8760    0.0000 O   0  0
   29.3090   -6.2880    0.0000 C   0  0
   29.3090   -7.1130    0.0000 C   0  0
   28.5950   -7.5260    0.0000 N   0  0
   25.0220   -7.9380    0.0000 C   0  0
   24.3080   -7.5260    0.0000 C   0  0
   24.3080   -6.7010    0.0000 C   0  0
   23.5940   -6.2880    0.0000 C   0  0
   23.5940   -5.4630    0.0000 C   0  0
   22.8790   -5.0510    0.0000 C   0  0
   22.8790   -4.2260    0.0000 C   0  0
   22.1650   -3.8130    0.0000 C   0  0
   22.1650   -2.9880    0.0000 C   0  0
   22.8790   -2.5760    0.0000 C   0  0
   23.5940   -2.9880    0.0000 C   0  0
   24.3080   -2.5760    0.0000 C   0  0
   25.0220   -2.9880    0.0000 C   0  0
   25.7370   -2.5760    0.0000 C   0  0
   26.4520   -2.9880    0.0000 C   0  0
   27.1660   -2.5760    0.0000 C   0  0
   27.8800   -2.9880    0.0000 C   0  0
   28.5950   -2.5760    0.0000 C   0  0
   28.5950   -1.7510    0.0000 O   0  0
   36.4540   -1.3380    0.0000 C   0  0
   35.7400   -1.7510    0.0000 C   0  0
   35.0250   -1.3380    0.0000 C   0  0
   35.0250   -0.5130    0.0000 C   0  0
   34.3110   -0.1010    0.0000 C   0  0
   34.3110    0.7240    0.0000 C   0  0
   35.0250    1.1370    0.0000 C   0  0
   35.7400    0.7240    0.0000 C   0  0
   36.4540    1.1370    0.0000 C   0  0
   37.1680    0.7240    0.0000 C   0  0
   37.1680   -0.1010    0.0000 C   0  0
   37.8830   -0.5130    0.0000 C   0  0
   37.8830   -1.3380    0.0000 C   0  0
   37.1680   -1.7510    0.0000 C   0  0
   37.1680   -2.5760    0.0000 C   0  0
   36.4540   -2.9880    0.0000 C   0  0
   35.7400   -2.5760    0.0000 C   0  0
   35.0250   -2.9880    0.0000 C   0  0
   34.3110   -2.5760    0.0000 C   0  0
   33.5960   -2.9880    0.0000 C   0  0
   32.8820   -2.5760    0.0000 C   0  0
   32.1670   -2.9880    0.0000 C   0  0
   32.1670   -3.8130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09075

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15748

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.4940   -6.4520    0.0000 C   0  0
   19.7520   -6.8120    0.0000 C   0  0  1  0  0  0
   19.0690   -6.3490    0.0000 C   0  0
   21.1770   -6.9140    0.0000 O   0  0
   18.3260   -6.7090    0.0000 O   0  0
   19.6920   -7.6340    0.0000 O   0  0
   21.9190   -6.5540    0.0000 P   0  0
   22.2790   -7.2970    0.0000 O   0  0
   21.5590   -5.8120    0.0000 O   0  0
   22.6620   -6.1940    0.0000 O   0  0
   23.3440   -6.6570    0.0000 C   0  0
   24.0870   -6.2970    0.0000 C   0  0
   24.7700   -6.7600    0.0000 N   0  0
    6.1230   -7.0690    0.0000 C   0  0
    6.8650   -6.7090    0.0000 C   0  0
    7.5480   -7.1720    0.0000 C   0  0
    8.2900   -6.8120    0.0000 C   0  0
    8.9730   -7.2740    0.0000 C   0  0
    9.7160   -6.9140    0.0000 C   0  0
   10.3980   -7.3770    0.0000 C   0  0
   11.1410   -7.0170    0.0000 C   0  0
   11.2000   -6.1940    0.0000 C   0  0
   11.9420   -5.8340    0.0000 C   0  0
   12.6260   -6.2970    0.0000 C   0  0
   13.3680   -5.9370    0.0000 C   0  0
   14.0510   -6.4000    0.0000 C   0  0
   14.7930   -6.0400    0.0000 C   0  0
   15.4760   -6.5030    0.0000 C   0  0
   16.2180   -6.1430    0.0000 C   0  0
   16.9010   -6.6060    0.0000 C   0  0
   17.6440   -6.2460    0.0000 C   0  0
   17.7030   -5.4230    0.0000 O   0  0
   23.6120  -12.8800    0.0000 C   0  0
   22.8690  -13.2400    0.0000 C   0  0
   22.8100  -14.0630    0.0000 C   0  0
   22.0680  -14.4230    0.0000 C   0  0
   22.0080  -15.2460    0.0000 C   0  0
   21.2660  -15.6060    0.0000 C   0  0
   20.5830  -15.1430    0.0000 C   0  0
   20.6420  -14.3200    0.0000 C   0  0
   19.9600  -13.8570    0.0000 C   0  0
   20.0190  -13.0340    0.0000 C   0  0
   20.7610  -12.6740    0.0000 C   0  0
   20.8210  -11.8520    0.0000 C   0  0
   21.5630  -11.4920    0.0000 C   0  0
   22.2460  -11.9540    0.0000 C   0  0
   22.9880  -11.5940    0.0000 C   0  0
   23.0480  -10.7720    0.0000 C   0  0
   22.3650  -10.3090    0.0000 C   0  0
   21.6220  -10.6690    0.0000 C   0  0
   20.9390  -10.2060    0.0000 C   0  0
   20.9990   -9.3830    0.0000 C   0  0
   20.3160   -8.9200    0.0000 C   0  0
   20.3750   -8.0970    0.0000 C   0  0
   21.1180   -7.7370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09076

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15749

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   30.6500   -3.8720    0.0000 C   0  0
   30.6500   -3.0470    0.0000 C   0  0  1  0  0  0
   29.9350   -2.6340    0.0000 C   0  0
   29.9350   -4.2840    0.0000 O   0  0
   29.2210   -3.0470    0.0000 O   0  0
   31.3640   -2.6340    0.0000 O   0  0
   29.9350   -5.1090    0.0000 P   0  0
   30.7600   -5.1090    0.0000 O   0  0
   29.1100   -5.1090    0.0000 O   0  0
   29.9350   -5.9340    0.0000 O   0  0
   29.2210   -6.3470    0.0000 C   0  0
   29.2210   -7.1720    0.0000 C   0  0
   28.5060   -7.5840    0.0000 N   0  0
   24.9340   -7.9970    0.0000 C   0  0
   24.2200   -7.5840    0.0000 C   0  0
   24.2200   -6.7590    0.0000 C   0  0
   23.5050   -6.3470    0.0000 C   0  0
   23.5050   -5.5220    0.0000 C   0  0
   22.7910   -5.1090    0.0000 C   0  0
   22.7910   -4.2840    0.0000 C   0  0
   22.0760   -3.8720    0.0000 C   0  0
   22.0760   -3.0470    0.0000 C   0  0
   22.7910   -2.6340    0.0000 C   0  0
   23.5050   -3.0470    0.0000 C   0  0
   24.2200   -2.6340    0.0000 C   0  0
   24.9340   -3.0470    0.0000 C   0  0
   25.6490   -2.6340    0.0000 C   0  0
   26.3630   -3.0470    0.0000 C   0  0
   27.0780   -2.6340    0.0000 C   0  0
   27.7920   -3.0470    0.0000 C   0  0
   28.5060   -2.6340    0.0000 C   0  0
   28.5060   -1.8090    0.0000 O   0  0
   34.9370   -1.3970    0.0000 C   0  0
   34.2220   -1.8090    0.0000 C   0  0
   33.5080   -1.3970    0.0000 C   0  0
   33.5080   -0.5720    0.0000 C   0  0
   34.2220   -0.1590    0.0000 C   0  0
   34.2220    0.6660    0.0000 C   0  0
   34.9370    1.0780    0.0000 C   0  0
   35.6510    0.6660    0.0000 C   0  0
   36.3660    1.0780    0.0000 C   0  0
   37.0800    0.6660    0.0000 C   0  0
   37.0800   -0.1590    0.0000 C   0  0
   37.7950   -0.5720    0.0000 C   0  0
   37.7950   -1.3970    0.0000 C   0  0
   37.0800   -1.8090    0.0000 C   0  0
   37.0800   -2.6340    0.0000 C   0  0
   36.3660   -3.0470    0.0000 C   0  0
   35.6510   -2.6340    0.0000 C   0  0
   34.9370   -3.0470    0.0000 C   0  0
   34.2220   -2.6340    0.0000 C   0  0
   33.5080   -3.0470    0.0000 C   0  0
   32.7930   -2.6340    0.0000 C   0  0
   32.0790   -3.0470    0.0000 C   0  0
   32.0790   -3.8720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09077

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15750

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.4060   -6.3930    0.0000 C   0  0
   19.6630   -6.7530    0.0000 C   0  0  1  0  0  0
   18.9800   -6.2900    0.0000 C   0  0
   21.0880   -6.8560    0.0000 O   0  0
   18.2380   -6.6500    0.0000 O   0  0
   19.6040   -7.5760    0.0000 O   0  0
   21.8310   -6.4960    0.0000 P   0  0
   22.1910   -7.2380    0.0000 O   0  0
   21.4710   -5.7540    0.0000 O   0  0
   22.5730   -6.1360    0.0000 O   0  0
   23.2560   -6.5990    0.0000 C   0  0
   23.9980   -6.2390    0.0000 C   0  0
   24.6810   -6.7020    0.0000 N   0  0
    6.0340   -7.0100    0.0000 C   0  0
    6.7770   -6.6500    0.0000 C   0  0
    7.4600   -7.1130    0.0000 C   0  0
    8.2020   -6.7530    0.0000 C   0  0
    8.8850   -7.2160    0.0000 C   0  0
    9.6270   -6.8560    0.0000 C   0  0
   10.3100   -7.3190    0.0000 C   0  0
   11.0520   -6.9590    0.0000 C   0  0
   11.1120   -6.1360    0.0000 C   0  0
   11.8540   -5.7760    0.0000 C   0  0
   12.5370   -6.2390    0.0000 C   0  0
   13.2790   -5.8790    0.0000 C   0  0
   13.9620   -6.3420    0.0000 C   0  0
   14.7050   -5.9820    0.0000 C   0  0
   15.3880   -6.4450    0.0000 C   0  0
   16.1300   -6.0850    0.0000 C   0  0
   16.8130   -6.5470    0.0000 C   0  0
   17.5550   -6.1870    0.0000 C   0  0
   17.6140   -5.3650    0.0000 O   0  0
   24.1470  -14.1080    0.0000 C   0  0
   23.4040  -14.4680    0.0000 C   0  0
   23.3450  -15.2900    0.0000 C   0  0
   22.6030  -15.6500    0.0000 C   0  0
   21.9200  -15.1880    0.0000 C   0  0
   21.1780  -15.5480    0.0000 C   0  0
   20.4950  -15.0850    0.0000 C   0  0
   20.5540  -14.2620    0.0000 C   0  0
   19.8710  -13.7990    0.0000 C   0  0
   19.9300  -12.9760    0.0000 C   0  0
   20.6730  -12.6160    0.0000 C   0  0
   20.7320  -11.7930    0.0000 C   0  0
   21.4740  -11.4330    0.0000 C   0  0
   22.1570  -11.8960    0.0000 C   0  0
   22.9000  -11.5360    0.0000 C   0  0
   22.9590  -10.7130    0.0000 C   0  0
   22.2760  -10.2500    0.0000 C   0  0
   21.5340  -10.6100    0.0000 C   0  0
   20.8510  -10.1470    0.0000 C   0  0
   20.9100   -9.3250    0.0000 C   0  0
   20.2270   -8.8620    0.0000 C   0  0
   20.2870   -8.0390    0.0000 C   0  0
   21.0290   -7.6790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09078

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15751

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.1820   -8.5930    0.0000 C   0  0
   33.1820   -9.4180    0.0000 C   0  0  1  0  0  0
   32.4680   -9.8310    0.0000 C   0  0
   33.8970   -8.1810    0.0000 O   0  0
   31.7530   -9.4180    0.0000 O   0  0
   33.8970   -9.8310    0.0000 O   0  0
   33.8970   -7.3560    0.0000 P   0  0
   33.0720   -7.3560    0.0000 O   0  0
   34.7220   -7.3560    0.0000 O   0  0
   33.8970   -6.5310    0.0000 O   0  0
   34.6110   -6.1180    0.0000 C   0  0
   34.6110   -5.2930    0.0000 C   0  0
   35.3260   -4.8810    0.0000 N   0  0
   30.3240  -11.8930    0.0000 C   0  0
   30.3240  -11.0680    0.0000 C   0  0
   29.6100  -10.6560    0.0000 C   0  0
   28.8960  -11.0680    0.0000 C   0  0
   28.1810  -10.6560    0.0000 C   0  0
   27.4660  -11.0680    0.0000 C   0  0
   26.7520  -10.6560    0.0000 C   0  0
   26.0380  -11.0680    0.0000 C   0  0
   25.3230  -10.6560    0.0000 C   0  0
   25.3230   -9.8310    0.0000 C   0  0
   26.0380   -9.4180    0.0000 C   0  0
   26.7520   -9.8310    0.0000 C   0  0
   27.4660   -9.4180    0.0000 C   0  0
   28.1810   -9.8310    0.0000 C   0  0
   28.8960   -9.4180    0.0000 C   0  0
   29.6100   -9.8310    0.0000 C   0  0
   30.3240   -9.4180    0.0000 C   0  0
   31.0390   -9.8310    0.0000 C   0  0
   31.0390  -10.6560    0.0000 O   0  0
   51.0440   -9.8310    0.0000 C   0  0
   50.3300   -9.4180    0.0000 C   0  0
   49.6150   -9.8310    0.0000 C   0  0
   48.9010   -9.4180    0.0000 C   0  0
   48.1860   -9.8310    0.0000 C   0  0
   47.4720   -9.4180    0.0000 C   0  0
   46.7570   -9.8310    0.0000 C   0  0
   46.0430   -9.4180    0.0000 C   0  0
   45.3280   -9.8310    0.0000 C   0  0
   44.6140   -9.4180    0.0000 C   0  0
   43.8990   -9.8310    0.0000 C   0  0
   43.1850   -9.4180    0.0000 C   0  0
   42.4700   -9.8310    0.0000 C   0  0
   41.7560   -9.4180    0.0000 C   0  0
   41.0420   -9.8310    0.0000 C   0  0
   40.3270   -9.4180    0.0000 C   0  0
   39.6120   -9.8310    0.0000 C   0  0
   38.8980   -9.4180    0.0000 C   0  0
   38.1840   -9.8310    0.0000 C   0  0
   37.4690   -9.4180    0.0000 C   0  0
   36.7550   -9.8310    0.0000 C   0  0
   36.0400   -9.4180    0.0000 C   0  0
   35.3260   -9.8310    0.0000 C   0  0
   34.6110   -9.4180    0.0000 C   0  0
   34.6110   -8.5930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/24:0)

> <Source_Id>
HMDB09079

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15752

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   31.0520   -2.5200    0.0000 C   0  0
   31.0520   -1.6950    0.0000 C   0  0  1  0  0  0
   30.3380   -1.2830    0.0000 C   0  0
   30.3380   -2.9330    0.0000 O   0  0
   29.6240   -1.6950    0.0000 O   0  0
   31.7670   -1.2830    0.0000 O   0  0
   30.3380   -3.7580    0.0000 P   0  0
   31.1630   -3.7580    0.0000 O   0  0
   29.5130   -3.7580    0.0000 O   0  0
   30.3380   -4.5830    0.0000 O   0  0
   29.6240   -4.9950    0.0000 C   0  0
   29.6240   -5.8200    0.0000 C   0  0
   28.9090   -6.2330    0.0000 N   0  0
   25.3370   -6.6450    0.0000 C   0  0
   24.6220   -6.2330    0.0000 C   0  0
   24.6220   -5.4080    0.0000 C   0  0
   23.9080   -4.9950    0.0000 C   0  0
   23.9080   -4.1700    0.0000 C   0  0
   23.1930   -3.7580    0.0000 C   0  0
   23.1930   -2.9330    0.0000 C   0  0
   22.4790   -2.5200    0.0000 C   0  0
   22.4790   -1.6950    0.0000 C   0  0
   23.1930   -1.2830    0.0000 C   0  0
   23.9080   -1.6950    0.0000 C   0  0
   24.6220   -1.2830    0.0000 C   0  0
   25.3370   -1.6950    0.0000 C   0  0
   26.0510   -1.2830    0.0000 C   0  0
   26.7660   -1.6950    0.0000 C   0  0
   27.4800   -1.2830    0.0000 C   0  0
   28.1950   -1.6950    0.0000 C   0  0
   28.9090   -1.2830    0.0000 C   0  0
   28.9090   -0.4580    0.0000 O   0  0
   40.3410    3.6670    0.0000 C   0  0
   41.0550    3.2550    0.0000 C   0  0
   41.0550    2.4300    0.0000 C   0  0
   41.7700    2.0170    0.0000 C   0  0
   41.7700    1.1920    0.0000 C   0  0
   42.4840    0.7800    0.0000 C   0  0
   42.4840   -0.0450    0.0000 C   0  0
   43.1980   -0.4580    0.0000 C   0  0
   43.1980   -1.2830    0.0000 C   0  0
   42.4840   -1.6950    0.0000 C   0  0
   41.7700   -1.2830    0.0000 C   0  0
   41.0550   -1.6950    0.0000 C   0  0
   40.3410   -1.2830    0.0000 C   0  0
   39.6260   -1.6950    0.0000 C   0  0
   38.9120   -1.2830    0.0000 C   0  0
   38.1970   -1.6950    0.0000 C   0  0
   37.4830   -1.2830    0.0000 C   0  0
   36.7680   -1.6950    0.0000 C   0  0
   36.0540   -1.2830    0.0000 C   0  0
   35.3390   -1.6950    0.0000 C   0  0
   34.6250   -1.2830    0.0000 C   0  0
   33.9100   -1.6950    0.0000 C   0  0
   33.1960   -1.2830    0.0000 C   0  0
   32.4810   -1.6950    0.0000 C   0  0
   32.4810   -2.5200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:1(9Z)/24:1(15Z))

> <Source_Id>
HMDB09080

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15753

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   21.3580   -6.2280    0.0000 C   0  0
   20.6160   -6.5880    0.0000 C   0  0  1  0  0  0
   19.9330   -6.1250    0.0000 C   0  0
   22.0410   -6.6910    0.0000 O   0  0
   19.1910   -6.4850    0.0000 O   0  0
   20.5560   -7.4110    0.0000 O   0  0
   22.7830   -6.3310    0.0000 P   0  0
   23.1430   -7.0730    0.0000 O   0  0
   22.4230   -5.5880    0.0000 O   0  0
   23.5260   -5.9710    0.0000 O   0  0
   24.2090   -6.4340    0.0000 C   0  0
   24.9510   -6.0740    0.0000 C   0  0
   25.6340   -6.5360    0.0000 N   0  0
   14.5590  -11.1140    0.0000 C   0  0
   13.8760  -10.6510    0.0000 C   0  0
   13.9350   -9.8280    0.0000 C   0  0
   13.2520   -9.3650    0.0000 C   0  0
   13.3120   -8.5420    0.0000 C   0  0
   12.6290   -8.0790    0.0000 C   0  0
   12.6880   -7.2560    0.0000 C   0  0
   12.0050   -6.7940    0.0000 C   0  0
   12.0640   -5.9710    0.0000 C   0  0
   12.8070   -5.6110    0.0000 C   0  0
   13.4900   -6.0740    0.0000 C   0  0
   14.2320   -5.7140    0.0000 C   0  0
   14.9150   -6.1760    0.0000 C   0  0
   15.6570   -5.8160    0.0000 C   0  0
   16.3400   -6.2790    0.0000 C   0  0
   17.0820   -5.9190    0.0000 C   0  0
   17.7650   -6.3820    0.0000 C   0  0
   18.5080   -6.0220    0.0000 C   0  0
   18.5670   -5.1990    0.0000 O   0  0
   19.8140   -7.7710    0.0000 C   0  0
   19.7550   -8.5940    0.0000 C   0  0
   20.4380   -9.0560    0.0000 C   0  0
   20.3780   -9.8790    0.0000 C   0  0
   21.0610  -10.3420    0.0000 C   0  0
   21.0020  -11.1650    0.0000 C   0  0
   21.6850  -11.6280    0.0000 C   0  0
   21.6250  -12.4510    0.0000 C   0  0
   22.3080  -12.9140    0.0000 C   0  0
   22.2490  -13.7370    0.0000 C   0  0
   22.9320  -14.1990    0.0000 C   0  0
   22.8720  -15.0220    0.0000 C   0  0
   23.5550  -15.4850    0.0000 C   0  0
   23.4960  -16.3080    0.0000 C   0  0
   24.1790  -16.7710    0.0000 C   0  0
   24.1200  -17.5940    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:1(9Z)/dm16:0)

> <Source_Id>
HMDB09081

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15754

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   20.6380   -6.0690    0.0000 C   0  0
   19.8950   -6.4290    0.0000 C   0  0  1  0  0  0
   19.2120   -5.9660    0.0000 C   0  0
   21.3200   -6.5320    0.0000 O   0  0
   18.4700   -6.3260    0.0000 O   0  0
   19.8360   -7.2520    0.0000 O   0  0
   22.0630   -6.1720    0.0000 P   0  0
   22.4230   -6.9140    0.0000 O   0  0
   21.7030   -5.4290    0.0000 O   0  0
   22.8050   -5.8120    0.0000 O   0  0
   23.4880   -6.2740    0.0000 C   0  0
   24.2300   -5.9140    0.0000 C   0  0
   24.9130   -6.3770    0.0000 N   0  0
   13.8380  -10.9540    0.0000 C   0  0
   13.1550  -10.4920    0.0000 C   0  0
   13.2140   -9.6690    0.0000 C   0  0
   12.5320   -9.2060    0.0000 C   0  0
   12.5910   -8.3830    0.0000 C   0  0
   11.9080   -7.9200    0.0000 C   0  0
   11.9670   -7.0970    0.0000 C   0  0
   11.2840   -6.6340    0.0000 C   0  0
   11.3440   -5.8120    0.0000 C   0  0
   12.0860   -5.4520    0.0000 C   0  0
   12.7690   -5.9140    0.0000 C   0  0
   13.5110   -5.5540    0.0000 C   0  0
   14.1940   -6.0170    0.0000 C   0  0
   14.9370   -5.6570    0.0000 C   0  0
   15.6200   -6.1200    0.0000 C   0  0
   16.3620   -5.7600    0.0000 C   0  0
   17.0450   -6.2230    0.0000 C   0  0
   17.7870   -5.8630    0.0000 C   0  0
   17.8460   -5.0400    0.0000 O   0  0
   19.0940   -7.6120    0.0000 C   0  0
   19.0340   -8.4340    0.0000 C   0  0
   19.7170   -8.8970    0.0000 C   0  0
   19.6580   -9.7200    0.0000 C   0  0
   20.3410  -10.1830    0.0000 C   0  0
   20.2810  -11.0060    0.0000 C   0  0
   20.9640  -11.4690    0.0000 C   0  0
   20.9050  -12.2920    0.0000 C   0  0
   21.5880  -12.7540    0.0000 C   0  0
   21.5280  -13.5770    0.0000 C   0  0
   22.2110  -14.0400    0.0000 C   0  0
   22.1520  -14.8630    0.0000 C   0  0
   22.8350  -15.3260    0.0000 C   0  0
   22.7750  -16.1490    0.0000 C   0  0
   23.4580  -16.6120    0.0000 C   0  0
   23.3990  -17.4340    0.0000 C   0  0
   24.0820  -17.8970    0.0000 C   0  0
   24.0220  -18.7200    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:1(9Z)/dm18:0)

> <Source_Id>
HMDB09082

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15755

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.1470   -7.3640    0.0000 C   0  0
   20.4050   -7.7240    0.0000 C   0  0  1  0  0  0
   19.7220   -7.2610    0.0000 C   0  0
   21.8300   -7.8260    0.0000 O   0  0
   18.9800   -7.6210    0.0000 O   0  0
   20.3460   -8.5460    0.0000 O   0  0
   22.5720   -7.4660    0.0000 P   0  0
   22.9320   -8.2090    0.0000 O   0  0
   22.2120   -6.7240    0.0000 O   0  0
   23.3150   -7.1060    0.0000 O   0  0
   23.9980   -7.5690    0.0000 C   0  0
   24.7400   -7.2090    0.0000 C   0  0
   25.4230   -7.6720    0.0000 N   0  0
   14.3480  -12.2490    0.0000 C   0  0
   13.6650  -11.7860    0.0000 C   0  0
   13.7240  -10.9640    0.0000 C   0  0
   13.0410  -10.5010    0.0000 C   0  0
   13.1000   -9.6780    0.0000 C   0  0
   12.4180   -9.2150    0.0000 C   0  0
   12.4770   -8.3920    0.0000 C   0  0
   11.7940   -7.9290    0.0000 C   0  0
   11.8530   -7.1060    0.0000 C   0  0
   12.5960   -6.7460    0.0000 C   0  0
   13.2790   -7.2090    0.0000 C   0  0
   14.0210   -6.8490    0.0000 C   0  0
   14.7040   -7.3120    0.0000 C   0  0
   15.4460   -6.9520    0.0000 C   0  0
   16.1290   -7.4150    0.0000 C   0  0
   16.8710   -7.0550    0.0000 C   0  0
   17.5540   -7.5180    0.0000 C   0  0
   18.2970   -7.1580    0.0000 C   0  0
   18.3560   -6.3350    0.0000 O   0  0
   19.6030   -8.9060    0.0000 C   0  0
   19.5440   -9.7290    0.0000 C   0  0
   20.2270  -10.1920    0.0000 C   0  0
   20.9690   -9.8320    0.0000 C   0  0
   21.6520  -10.2950    0.0000 C   0  0
   22.3940   -9.9350    0.0000 C   0  0
   23.0770  -10.3980    0.0000 C   0  0
   23.8200  -10.0380    0.0000 C   0  0
   24.5020  -10.5010    0.0000 C   0  0
   25.2450  -10.1410    0.0000 C   0  0
   25.9280  -10.6040    0.0000 C   0  0
   25.8680  -11.4260    0.0000 C   0  0
   25.1260  -11.7860    0.0000 C   0  0
   24.4430  -11.3240    0.0000 C   0  0
   23.7010  -11.6840    0.0000 C   0  0
   23.0180  -11.2210    0.0000 C   0  0
   22.2760  -11.5810    0.0000 C   0  0
   21.5920  -11.1180    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:1(9Z)/dm18:1(11Z))

> <Source_Id>
HMDB09083

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15756

> <Molecular_Formula>
C41H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.551591

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.5110   -7.0980    0.0000 C   0  0
   20.7690   -7.4580    0.0000 C   0  0  1  0  0  0
   20.0860   -6.9950    0.0000 C   0  0
   22.1940   -7.5600    0.0000 O   0  0
   19.3440   -7.3550    0.0000 O   0  0
   20.7090   -8.2800    0.0000 O   0  0
   22.9360   -7.2000    0.0000 P   0  0
   23.2960   -7.9430    0.0000 O   0  0
   22.5760   -6.4580    0.0000 O   0  0
   23.6790   -6.8400    0.0000 O   0  0
   24.3620   -7.3030    0.0000 C   0  0
   25.1040   -6.9430    0.0000 C   0  0
   25.7870   -7.4060    0.0000 N   0  0
   14.7120  -11.9830    0.0000 C   0  0
   14.0290  -11.5200    0.0000 C   0  0
   14.0880  -10.6980    0.0000 C   0  0
   13.4050  -10.2350    0.0000 C   0  0
   13.4640   -9.4120    0.0000 C   0  0
   12.7820   -8.9490    0.0000 C   0  0
   12.8410   -8.1260    0.0000 C   0  0
   12.1580   -7.6630    0.0000 C   0  0
   12.2170   -6.8400    0.0000 C   0  0
   12.9600   -6.4800    0.0000 C   0  0
   13.6430   -6.9430    0.0000 C   0  0
   14.3850   -6.5830    0.0000 C   0  0
   15.0680   -7.0460    0.0000 C   0  0
   15.8100   -6.6860    0.0000 C   0  0
   16.4930   -7.1490    0.0000 C   0  0
   17.2350   -6.7890    0.0000 C   0  0
   17.9180   -7.2520    0.0000 C   0  0
   18.6610   -6.8920    0.0000 C   0  0
   18.7200   -6.0690    0.0000 O   0  0
   19.9670   -8.6400    0.0000 C   0  0
   19.9080   -9.4630    0.0000 C   0  0
   20.5910   -9.9260    0.0000 C   0  0
   21.3330   -9.5660    0.0000 C   0  0
   22.0160  -10.0290    0.0000 C   0  0
   22.7580   -9.6690    0.0000 C   0  0
   23.4410  -10.1320    0.0000 C   0  0
   24.1830   -9.7720    0.0000 C   0  0
   24.8660  -10.2350    0.0000 C   0  0
   24.8070  -11.0580    0.0000 C   0  0
   24.0650  -11.4180    0.0000 C   0  0
   23.3820  -10.9550    0.0000 C   0  0
   22.6390  -11.3150    0.0000 C   0  0
   21.9560  -10.8520    0.0000 C   0  0
   21.2140  -11.2120    0.0000 C   0  0
   20.5310  -10.7490    0.0000 C   0  0
   19.7890  -11.1090    0.0000 C   0  0
   19.1060  -10.6460    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:1(9Z)/dm18:1(9Z))

> <Source_Id>
HMDB09084

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:1(9Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15757

> <Molecular_Formula>
C41H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.551591

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   30.0800   -7.6260    0.0000 C   0  0
   30.0800   -8.4510    0.0000 C   0  0  1  0  0  0
   29.3650   -8.8630    0.0000 C   0  0
   30.7940   -7.2130    0.0000 O   0  0
   28.6500   -8.4510    0.0000 O   0  0
   30.7940   -8.8630    0.0000 O   0  0
   30.7940   -6.3880    0.0000 P   0  0
   29.9690   -6.3880    0.0000 O   0  0
   31.6190   -6.3880    0.0000 O   0  0
   30.7940   -5.5630    0.0000 O   0  0
   31.5080   -5.1510    0.0000 C   0  0
   31.5080   -4.3260    0.0000 C   0  0
   32.2230   -3.9130    0.0000 N   0  0
   25.7930  -13.4010    0.0000 C   0  0
   25.7930  -12.5760    0.0000 C   0  0
   25.0780  -12.1630    0.0000 C   0  0
   25.0780  -11.3380    0.0000 C   0  0
   24.3640  -10.9260    0.0000 C   0  0
   23.6490  -11.3380    0.0000 C   0  0
   22.9350  -10.9260    0.0000 C   0  0
   22.9350  -10.1010    0.0000 C   0  0
   22.2200   -9.6880    0.0000 C   0  0
   22.2200   -8.8630    0.0000 C   0  0
   22.9350   -8.4510    0.0000 C   0  0
   23.6490   -8.8630    0.0000 C   0  0
   24.3640   -8.4510    0.0000 C   0  0
   25.0780   -8.8630    0.0000 C   0  0
   25.7930   -8.4510    0.0000 C   0  0
   26.5070   -8.8630    0.0000 C   0  0
   27.2220   -8.4510    0.0000 C   0  0
   27.9360   -8.8630    0.0000 C   0  0
   27.9360   -9.6880    0.0000 O   0  0
   40.7960   -8.8630    0.0000 C   0  0
   40.0820   -8.4510    0.0000 C   0  0
   39.3680   -8.8630    0.0000 C   0  0
   38.6530   -8.4510    0.0000 C   0  0
   37.9390   -8.8630    0.0000 C   0  0
   37.2240   -8.4510    0.0000 C   0  0
   36.5100   -8.8630    0.0000 C   0  0
   35.7950   -8.4510    0.0000 C   0  0
   35.0810   -8.8630    0.0000 C   0  0
   34.3660   -8.4510    0.0000 C   0  0
   33.6520   -8.8630    0.0000 C   0  0
   32.9370   -8.4510    0.0000 C   0  0
   32.2230   -8.8630    0.0000 C   0  0
   31.5080   -8.4510    0.0000 C   0  0
   31.5080   -7.6260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/14:0)

> <Source_Id>
HMDB09085

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15758

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   27.7810   -3.1180    0.0000 C   0  0
   27.7810   -2.2930    0.0000 C   0  0  1  0  0  0
   27.0670   -1.8810    0.0000 C   0  0
   27.0670   -3.5310    0.0000 O   0  0
   26.3520   -2.2930    0.0000 O   0  0
   28.4960   -1.8810    0.0000 O   0  0
   27.0670   -4.3560    0.0000 P   0  0
   27.8920   -4.3560    0.0000 O   0  0
   26.2420   -4.3560    0.0000 O   0  0
   27.0670   -5.1810    0.0000 O   0  0
   26.3520   -5.5930    0.0000 C   0  0
   26.3520   -6.4180    0.0000 C   0  0
   25.6380   -6.8310    0.0000 N   0  0
   22.0660   -4.7680    0.0000 C   0  0
   21.3510   -4.3560    0.0000 C   0  0
   20.6370   -4.7680    0.0000 C   0  0
   19.9220   -4.3560    0.0000 C   0  0
   19.2080   -4.7680    0.0000 C   0  0
   18.4930   -4.3560    0.0000 C   0  0
   18.4930   -3.5310    0.0000 C   0  0
   19.2080   -3.1180    0.0000 C   0  0
   19.2080   -2.2930    0.0000 C   0  0
   19.9220   -1.8810    0.0000 C   0  0
   20.6370   -2.2930    0.0000 C   0  0
   21.3510   -1.8810    0.0000 C   0  0
   22.0660   -2.2930    0.0000 C   0  0
   22.7800   -1.8810    0.0000 C   0  0
   23.4940   -2.2930    0.0000 C   0  0
   24.2090   -1.8810    0.0000 C   0  0
   24.9230   -2.2930    0.0000 C   0  0
   25.6380   -1.8810    0.0000 C   0  0
   25.6380   -1.0560    0.0000 O   0  0
   34.2120    0.5940    0.0000 C   0  0
   34.9260    0.1820    0.0000 C   0  0
   34.9260   -0.6430    0.0000 C   0  0
   35.6400   -1.0560    0.0000 C   0  0
   35.6400   -1.8810    0.0000 C   0  0
   34.9260   -2.2930    0.0000 C   0  0
   34.2120   -1.8810    0.0000 C   0  0
   33.4970   -2.2930    0.0000 C   0  0
   32.7830   -1.8810    0.0000 C   0  0
   32.0680   -2.2930    0.0000 C   0  0
   31.3540   -1.8810    0.0000 C   0  0
   30.6390   -2.2930    0.0000 C   0  0
   29.9250   -1.8810    0.0000 C   0  0
   29.2100   -2.2930    0.0000 C   0  0
   29.2100   -3.1180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/14:1(9Z))

> <Source_Id>
HMDB09086

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15759

> <Molecular_Formula>
C37H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.468256

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   28.1120   -3.0230    0.0000 C   0  0
   28.1120   -2.1980    0.0000 C   0  0  1  0  0  0
   27.3980   -1.7850    0.0000 C   0  0
   27.3980   -3.4350    0.0000 O   0  0
   26.6830   -2.1980    0.0000 O   0  0
   28.8260   -1.7850    0.0000 O   0  0
   27.3980   -4.2600    0.0000 P   0  0
   28.2220   -4.2600    0.0000 O   0  0
   26.5720   -4.2600    0.0000 O   0  0
   27.3980   -5.0850    0.0000 O   0  0
   26.6830   -5.4980    0.0000 C   0  0
   26.6830   -6.3230    0.0000 C   0  0
   25.9690   -6.7350    0.0000 N   0  0
   22.3960   -4.6730    0.0000 C   0  0
   21.6820   -4.2600    0.0000 C   0  0
   20.9670   -4.6730    0.0000 C   0  0
   20.2530   -4.2600    0.0000 C   0  0
   19.5380   -4.6730    0.0000 C   0  0
   18.8240   -4.2600    0.0000 C   0  0
   18.8240   -3.4350    0.0000 C   0  0
   19.5380   -3.0230    0.0000 C   0  0
   19.5380   -2.1980    0.0000 C   0  0
   20.2530   -1.7850    0.0000 C   0  0
   20.9670   -2.1980    0.0000 C   0  0
   21.6820   -1.7850    0.0000 C   0  0
   22.3960   -2.1980    0.0000 C   0  0
   23.1110   -1.7850    0.0000 C   0  0
   23.8250   -2.1980    0.0000 C   0  0
   24.5400   -1.7850    0.0000 C   0  0
   25.2540   -2.1980    0.0000 C   0  0
   25.9690   -1.7850    0.0000 C   0  0
   25.9690   -0.9600    0.0000 O   0  0
   39.5440   -2.1980    0.0000 C   0  0
   38.8290   -1.7850    0.0000 C   0  0
   38.1150   -2.1980    0.0000 C   0  0
   37.4000   -1.7850    0.0000 C   0  0
   36.6860   -2.1980    0.0000 C   0  0
   35.9710   -1.7850    0.0000 C   0  0
   35.2570   -2.1980    0.0000 C   0  0
   34.5420   -1.7850    0.0000 C   0  0
   33.8280   -2.1980    0.0000 C   0  0
   33.1130   -1.7850    0.0000 C   0  0
   32.3990   -2.1980    0.0000 C   0  0
   31.6840   -1.7850    0.0000 C   0  0
   30.9700   -2.1980    0.0000 C   0  0
   30.2550   -1.7850    0.0000 C   0  0
   29.5410   -2.1980    0.0000 C   0  0
   29.5410   -3.0230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/15:0)

> <Source_Id>
HMDB09087

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15760

> <Molecular_Formula>
C38H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   29.4980   -6.8850    0.0000 C   0  0
   29.4980   -7.7100    0.0000 C   0  0  1  0  0  0
   28.7830   -8.1230    0.0000 C   0  0
   30.2120   -6.4730    0.0000 O   0  0
   28.0680   -7.7100    0.0000 O   0  0
   30.2120   -8.1230    0.0000 O   0  0
   30.2120   -5.6480    0.0000 P   0  0
   29.3870   -5.6480    0.0000 O   0  0
   31.0370   -5.6480    0.0000 O   0  0
   30.2120   -4.8230    0.0000 O   0  0
   30.9260   -4.4100    0.0000 C   0  0
   30.9260   -3.5850    0.0000 C   0  0
   31.6410   -3.1730    0.0000 N   0  0
   25.2110  -12.6600    0.0000 C   0  0
   25.2110  -11.8350    0.0000 C   0  0
   24.4960  -11.4230    0.0000 C   0  0
   24.4960  -10.5980    0.0000 C   0  0
   23.7820  -10.1850    0.0000 C   0  0
   23.0670  -10.5980    0.0000 C   0  0
   22.3530  -10.1850    0.0000 C   0  0
   22.3530   -9.3600    0.0000 C   0  0
   21.6380   -8.9480    0.0000 C   0  0
   21.6380   -8.1230    0.0000 C   0  0
   22.3530   -7.7100    0.0000 C   0  0
   23.0670   -8.1230    0.0000 C   0  0
   23.7820   -7.7100    0.0000 C   0  0
   24.4960   -8.1230    0.0000 C   0  0
   25.2110   -7.7100    0.0000 C   0  0
   25.9250   -8.1230    0.0000 C   0  0
   26.6400   -7.7100    0.0000 C   0  0
   27.3540   -8.1230    0.0000 C   0  0
   27.3540   -8.9480    0.0000 O   0  0
   41.6440   -8.1230    0.0000 C   0  0
   40.9290   -7.7100    0.0000 C   0  0
   40.2140   -8.1230    0.0000 C   0  0
   39.5000   -7.7100    0.0000 C   0  0
   38.7860   -8.1230    0.0000 C   0  0
   38.0710   -7.7100    0.0000 C   0  0
   37.3570   -8.1230    0.0000 C   0  0
   36.6420   -7.7100    0.0000 C   0  0
   35.9280   -8.1230    0.0000 C   0  0
   35.2130   -7.7100    0.0000 C   0  0
   34.4990   -8.1230    0.0000 C   0  0
   33.7840   -7.7100    0.0000 C   0  0
   33.0700   -8.1230    0.0000 C   0  0
   32.3550   -7.7100    0.0000 C   0  0
   31.6410   -8.1230    0.0000 C   0  0
   30.9260   -7.7100    0.0000 C   0  0
   30.9260   -6.8850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB09088

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15761

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   27.6530   -2.8540    0.0000 C   0  0
   27.6530   -2.0290    0.0000 C   0  0  1  0  0  0
   26.9380   -1.6170    0.0000 C   0  0
   26.9380   -3.2670    0.0000 O   0  0
   26.2240   -2.0290    0.0000 O   0  0
   28.3670   -1.6170    0.0000 O   0  0
   26.9380   -4.0920    0.0000 P   0  0
   27.7630   -4.0920    0.0000 O   0  0
   26.1130   -4.0920    0.0000 O   0  0
   26.9380   -4.9170    0.0000 O   0  0
   26.2240   -5.3290    0.0000 C   0  0
   26.2240   -6.1540    0.0000 C   0  0
   25.5090   -6.5670    0.0000 N   0  0
   21.9370   -4.5040    0.0000 C   0  0
   21.2220   -4.0920    0.0000 C   0  0
   20.5080   -4.5040    0.0000 C   0  0
   19.7940   -4.0920    0.0000 C   0  0
   19.0790   -4.5040    0.0000 C   0  0
   18.3650   -4.0920    0.0000 C   0  0
   18.3650   -3.2670    0.0000 C   0  0
   19.0790   -2.8540    0.0000 C   0  0
   19.0790   -2.0290    0.0000 C   0  0
   19.7940   -1.6170    0.0000 C   0  0
   20.5080   -2.0290    0.0000 C   0  0
   21.2220   -1.6170    0.0000 C   0  0
   21.9370   -2.0290    0.0000 C   0  0
   22.6520   -1.6170    0.0000 C   0  0
   23.3660   -2.0290    0.0000 C   0  0
   24.0800   -1.6170    0.0000 C   0  0
   24.7950   -2.0290    0.0000 C   0  0
   25.5090   -1.6170    0.0000 C   0  0
   25.5090   -0.7920    0.0000 O   0  0
   33.3680    2.0960    0.0000 C   0  0
   34.0830    1.6830    0.0000 C   0  0
   34.0830    0.8580    0.0000 C   0  0
   34.7980    0.4460    0.0000 C   0  0
   34.7980   -0.3790    0.0000 C   0  0
   35.5120   -0.7920    0.0000 C   0  0
   35.5120   -1.6170    0.0000 C   0  0
   34.7980   -2.0290    0.0000 C   0  0
   34.0830   -1.6170    0.0000 C   0  0
   33.3680   -2.0290    0.0000 C   0  0
   32.6540   -1.6170    0.0000 C   0  0
   31.9400   -2.0290    0.0000 C   0  0
   31.2250   -1.6170    0.0000 C   0  0
   30.5110   -2.0290    0.0000 C   0  0
   29.7960   -1.6170    0.0000 C   0  0
   29.0820   -2.0290    0.0000 C   0  0
   29.0820   -2.8540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB09089

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15762

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.6060   -7.1630    0.0000 C   0  0
   29.6060   -7.9880    0.0000 C   0  0  1  0  0  0
   28.8910   -8.4000    0.0000 C   0  0
   30.3200   -6.7500    0.0000 O   0  0
   28.1770   -7.9880    0.0000 O   0  0
   30.3200   -8.4000    0.0000 O   0  0
   30.3200   -5.9250    0.0000 P   0  0
   29.4950   -5.9250    0.0000 O   0  0
   31.1450   -5.9250    0.0000 O   0  0
   30.3200   -5.1000    0.0000 O   0  0
   31.0340   -4.6880    0.0000 C   0  0
   31.0340   -3.8630    0.0000 C   0  0
   31.7490   -3.4500    0.0000 N   0  0
   25.3190  -12.9380    0.0000 C   0  0
   25.3190  -12.1130    0.0000 C   0  0
   24.6040  -11.7000    0.0000 C   0  0
   24.6040  -10.8750    0.0000 C   0  0
   23.8900  -10.4630    0.0000 C   0  0
   23.1750  -10.8750    0.0000 C   0  0
   22.4610  -10.4630    0.0000 C   0  0
   22.4610   -9.6380    0.0000 C   0  0
   21.7460   -9.2250    0.0000 C   0  0
   21.7460   -8.4000    0.0000 C   0  0
   22.4610   -7.9880    0.0000 C   0  0
   23.1750   -8.4000    0.0000 C   0  0
   23.8900   -7.9880    0.0000 C   0  0
   24.6040   -8.4000    0.0000 C   0  0
   25.3190   -7.9880    0.0000 C   0  0
   26.0330   -8.4000    0.0000 C   0  0
   26.7480   -7.9880    0.0000 C   0  0
   27.4620   -8.4000    0.0000 C   0  0
   27.4620   -9.2250    0.0000 O   0  0
   43.1800   -8.4000    0.0000 C   0  0
   42.4660   -7.9880    0.0000 C   0  0
   41.7520   -8.4000    0.0000 C   0  0
   41.0370   -7.9880    0.0000 C   0  0
   40.3230   -8.4000    0.0000 C   0  0
   39.6080   -7.9880    0.0000 C   0  0
   38.8940   -8.4000    0.0000 C   0  0
   38.1790   -7.9880    0.0000 C   0  0
   37.4650   -8.4000    0.0000 C   0  0
   36.7500   -7.9880    0.0000 C   0  0
   36.0360   -8.4000    0.0000 C   0  0
   35.3210   -7.9880    0.0000 C   0  0
   34.6070   -8.4000    0.0000 C   0  0
   33.8920   -7.9880    0.0000 C   0  0
   33.1780   -8.4000    0.0000 C   0  0
   32.4640   -7.9880    0.0000 C   0  0
   31.7490   -8.4000    0.0000 C   0  0
   31.0340   -7.9880    0.0000 C   0  0
   31.0340   -7.1630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB09090

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15763

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.7880   -2.5970    0.0000 C   0  0
   27.7880   -1.7720    0.0000 C   0  0  1  0  0  0
   27.0740   -1.3600    0.0000 C   0  0
   27.0740   -3.0100    0.0000 O   0  0
   26.3600   -1.7720    0.0000 O   0  0
   28.5030   -1.3600    0.0000 O   0  0
   27.0740   -3.8340    0.0000 P   0  0
   27.8990   -3.8340    0.0000 O   0  0
   26.2490   -3.8340    0.0000 O   0  0
   27.0740   -4.6600    0.0000 O   0  0
   26.3600   -5.0720    0.0000 C   0  0
   26.3600   -5.8970    0.0000 C   0  0
   25.6450   -6.3100    0.0000 N   0  0
   22.0730   -4.2470    0.0000 C   0  0
   21.3580   -3.8340    0.0000 C   0  0
   20.6440   -4.2470    0.0000 C   0  0
   19.9290   -3.8340    0.0000 C   0  0
   19.2150   -4.2470    0.0000 C   0  0
   18.5000   -3.8340    0.0000 C   0  0
   18.5000   -3.0100    0.0000 C   0  0
   19.2150   -2.5970    0.0000 C   0  0
   19.2150   -1.7720    0.0000 C   0  0
   19.9290   -1.3600    0.0000 C   0  0
   20.6440   -1.7720    0.0000 C   0  0
   21.3580   -1.3600    0.0000 C   0  0
   22.0730   -1.7720    0.0000 C   0  0
   22.7870   -1.3600    0.0000 C   0  0
   23.5020   -1.7720    0.0000 C   0  0
   24.2160   -1.3600    0.0000 C   0  0
   24.9310   -1.7720    0.0000 C   0  0
   25.6450   -1.3600    0.0000 C   0  0
   25.6450   -0.5340    0.0000 O   0  0
   34.9330    2.3530    0.0000 C   0  0
   35.6480    1.9400    0.0000 C   0  0
   35.6480    1.1160    0.0000 C   0  0
   36.3620    0.7030    0.0000 C   0  0
   36.3620   -0.1220    0.0000 C   0  0
   37.0770   -0.5340    0.0000 C   0  0
   37.0770   -1.3600    0.0000 C   0  0
   36.3620   -1.7720    0.0000 C   0  0
   35.6480   -1.3600    0.0000 C   0  0
   34.9330   -1.7720    0.0000 C   0  0
   34.2190   -1.3600    0.0000 C   0  0
   33.5040   -1.7720    0.0000 C   0  0
   32.7900   -1.3600    0.0000 C   0  0
   32.0750   -1.7720    0.0000 C   0  0
   31.3610   -1.3600    0.0000 C   0  0
   30.6460   -1.7720    0.0000 C   0  0
   29.9320   -1.3600    0.0000 C   0  0
   29.2170   -1.7720    0.0000 C   0  0
   29.2170   -2.5970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB09091

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15764

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.4320   -2.5830    0.0000 C   0  0
   27.4320   -1.7580    0.0000 C   0  0  1  0  0  0
   26.7170   -1.3460    0.0000 C   0  0
   26.7170   -2.9960    0.0000 O   0  0
   26.0030   -1.7580    0.0000 O   0  0
   28.1460   -1.3460    0.0000 O   0  0
   26.7170   -3.8210    0.0000 P   0  0
   27.5420   -3.8210    0.0000 O   0  0
   25.8920   -3.8210    0.0000 O   0  0
   26.7170   -4.6460    0.0000 O   0  0
   26.0030   -5.0580    0.0000 C   0  0
   26.0030   -5.8830    0.0000 C   0  0
   25.2880   -6.2960    0.0000 N   0  0
   21.7160   -4.2330    0.0000 C   0  0
   21.0010   -3.8210    0.0000 C   0  0
   20.2870   -4.2330    0.0000 C   0  0
   19.5720   -3.8210    0.0000 C   0  0
   18.8580   -4.2330    0.0000 C   0  0
   18.1430   -3.8210    0.0000 C   0  0
   18.1430   -2.9960    0.0000 C   0  0
   18.8580   -2.5830    0.0000 C   0  0
   18.8580   -1.7580    0.0000 C   0  0
   19.5720   -1.3460    0.0000 C   0  0
   20.2870   -1.7580    0.0000 C   0  0
   21.0010   -1.3460    0.0000 C   0  0
   21.7160   -1.7580    0.0000 C   0  0
   22.4300   -1.3460    0.0000 C   0  0
   23.1450   -1.7580    0.0000 C   0  0
   23.8590   -1.3460    0.0000 C   0  0
   24.5740   -1.7580    0.0000 C   0  0
   25.2880   -1.3460    0.0000 C   0  0
   25.2880   -0.5210    0.0000 O   0  0
   32.4330    3.6040    0.0000 C   0  0
   33.1470    3.1920    0.0000 C   0  0
   33.1470    2.3670    0.0000 C   0  0
   33.8620    1.9540    0.0000 C   0  0
   33.8620    1.1290    0.0000 C   0  0
   34.5760    0.7170    0.0000 C   0  0
   34.5760   -0.1080    0.0000 C   0  0
   35.2910   -0.5210    0.0000 C   0  0
   35.2910   -1.3460    0.0000 C   0  0
   34.5760   -1.7580    0.0000 C   0  0
   33.8620   -1.3460    0.0000 C   0  0
   33.1470   -1.7580    0.0000 C   0  0
   32.4330   -1.3460    0.0000 C   0  0
   31.7180   -1.7580    0.0000 C   0  0
   31.0040   -1.3460    0.0000 C   0  0
   30.2890   -1.7580    0.0000 C   0  0
   29.5750   -1.3460    0.0000 C   0  0
   28.8600   -1.7580    0.0000 C   0  0
   28.8600   -2.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB09092

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15765

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.5980   -2.6520    0.0000 C   0  0
   27.5980   -1.8270    0.0000 C   0  0  1  0  0  0
   26.8840   -1.4140    0.0000 C   0  0
   26.8840   -3.0640    0.0000 O   0  0
   26.1690   -1.8270    0.0000 O   0  0
   28.3130   -1.4140    0.0000 O   0  0
   26.8840   -3.8890    0.0000 P   0  0
   27.7090   -3.8890    0.0000 O   0  0
   26.0590   -3.8890    0.0000 O   0  0
   26.8840   -4.7140    0.0000 O   0  0
   26.1690   -5.1270    0.0000 C   0  0
   26.1690   -5.9520    0.0000 C   0  0
   25.4550   -6.3640    0.0000 N   0  0
   21.8820   -4.3020    0.0000 C   0  0
   21.1680   -3.8890    0.0000 C   0  0
   20.4530   -4.3020    0.0000 C   0  0
   19.7390   -3.8890    0.0000 C   0  0
   19.0240   -4.3020    0.0000 C   0  0
   18.3100   -3.8890    0.0000 C   0  0
   18.3100   -3.0640    0.0000 C   0  0
   19.0240   -2.6520    0.0000 C   0  0
   19.0240   -1.8270    0.0000 C   0  0
   19.7390   -1.4140    0.0000 C   0  0
   20.4530   -1.8270    0.0000 C   0  0
   21.1680   -1.4140    0.0000 C   0  0
   21.8820   -1.8270    0.0000 C   0  0
   22.5970   -1.4140    0.0000 C   0  0
   23.3110   -1.8270    0.0000 C   0  0
   24.0260   -1.4140    0.0000 C   0  0
   24.7400   -1.8270    0.0000 C   0  0
   25.4550   -1.4140    0.0000 C   0  0
   25.4550   -0.5890    0.0000 O   0  0
   32.5990    1.0610    0.0000 C   0  0
   33.3140    0.6480    0.0000 C   0  0
   34.0280    1.0610    0.0000 C   0  0
   34.7430    0.6480    0.0000 C   0  0
   35.4570    1.0610    0.0000 C   0  0
   36.1720    0.6480    0.0000 C   0  0
   36.1720   -0.1770    0.0000 C   0  0
   35.4570   -0.5890    0.0000 C   0  0
   35.4570   -1.4140    0.0000 C   0  0
   34.7430   -1.8270    0.0000 C   0  0
   34.0280   -1.4140    0.0000 C   0  0
   33.3140   -1.8270    0.0000 C   0  0
   32.5990   -1.4140    0.0000 C   0  0
   31.8850   -1.8270    0.0000 C   0  0
   31.1700   -1.4140    0.0000 C   0  0
   30.4560   -1.8270    0.0000 C   0  0
   29.7420   -1.4140    0.0000 C   0  0
   29.0270   -1.8270    0.0000 C   0  0
   29.0270   -2.6520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:2(9Z,12Z))
LMGP02010111

> <Source_Id>
HMDB09093
LMGP02010111

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15766

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.9160   -6.1790    0.0000 C   0  0
   28.9160   -7.0040    0.0000 C   0  0  1  0  0  0
   28.2010   -7.4170    0.0000 C   0  0
   29.6300   -5.7670    0.0000 O   0  0
   27.4860   -7.0040    0.0000 O   0  0
   29.6300   -7.4170    0.0000 O   0  0
   29.6300   -4.9420    0.0000 P   0  0
   28.8050   -4.9420    0.0000 O   0  0
   30.4550   -4.9420    0.0000 O   0  0
   29.6300   -4.1170    0.0000 O   0  0
   30.3440   -3.7040    0.0000 C   0  0
   30.3440   -2.8790    0.0000 C   0  0
   31.0590   -2.4670    0.0000 N   0  0
   24.6290  -11.9540    0.0000 C   0  0
   24.6290  -11.1290    0.0000 C   0  0
   23.9140  -10.7170    0.0000 C   0  0
   23.9140   -9.8920    0.0000 C   0  0
   23.2000   -9.4790    0.0000 C   0  0
   22.4850   -9.8920    0.0000 C   0  0
   21.7710   -9.4790    0.0000 C   0  0
   21.7710   -8.6540    0.0000 C   0  0
   21.0560   -8.2420    0.0000 C   0  0
   21.0560   -7.4170    0.0000 C   0  0
   21.7710   -7.0040    0.0000 C   0  0
   22.4850   -7.4170    0.0000 C   0  0
   23.2000   -7.0040    0.0000 C   0  0
   23.9140   -7.4170    0.0000 C   0  0
   24.6290   -7.0040    0.0000 C   0  0
   25.3430   -7.4170    0.0000 C   0  0
   26.0580   -7.0040    0.0000 C   0  0
   26.7720   -7.4170    0.0000 C   0  0
   26.7720   -8.2420    0.0000 O   0  0
   31.7730   -6.1790    0.0000 C   0  0
   32.4880   -5.7670    0.0000 C   0  0
   32.4880   -4.9420    0.0000 C   0  0
   33.2020   -4.5290    0.0000 C   0  0
   33.2020   -3.7040    0.0000 C   0  0
   33.9170   -3.2920    0.0000 C   0  0
   34.6310   -3.7040    0.0000 C   0  0
   34.6310   -4.5290    0.0000 C   0  0
   35.3460   -4.9420    0.0000 C   0  0
   35.3460   -5.7670    0.0000 C   0  0
   34.6310   -6.1790    0.0000 C   0  0
   34.6310   -7.0040    0.0000 C   0  0
   33.9170   -7.4170    0.0000 C   0  0
   33.2020   -7.0040    0.0000 C   0  0
   32.4880   -7.4170    0.0000 C   0  0
   31.7730   -7.0040    0.0000 C   0  0
   31.0590   -7.4170    0.0000 C   0  0
   30.3440   -7.0040    0.0000 C   0  0
   30.3440   -6.1790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09094

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15767

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.5980   -2.5500    0.0000 C   0  0
   27.5980   -1.7250    0.0000 C   0  0  1  0  0  0
   26.8840   -1.3120    0.0000 C   0  0
   26.8840   -2.9620    0.0000 O   0  0
   26.1690   -1.7250    0.0000 O   0  0
   28.3130   -1.3120    0.0000 O   0  0
   26.8840   -3.7870    0.0000 P   0  0
   27.7090   -3.7870    0.0000 O   0  0
   26.0590   -3.7870    0.0000 O   0  0
   26.8840   -4.6120    0.0000 O   0  0
   26.1690   -5.0250    0.0000 C   0  0
   26.1690   -5.8500    0.0000 C   0  0
   25.4550   -6.2620    0.0000 N   0  0
   21.8820   -4.2000    0.0000 C   0  0
   21.1680   -3.7870    0.0000 C   0  0
   20.4530   -4.2000    0.0000 C   0  0
   19.7390   -3.7870    0.0000 C   0  0
   19.0240   -4.2000    0.0000 C   0  0
   18.3100   -3.7870    0.0000 C   0  0
   18.3100   -2.9620    0.0000 C   0  0
   19.0240   -2.5500    0.0000 C   0  0
   19.0240   -1.7250    0.0000 C   0  0
   19.7390   -1.3120    0.0000 C   0  0
   20.4530   -1.7250    0.0000 C   0  0
   21.1680   -1.3120    0.0000 C   0  0
   21.8820   -1.7250    0.0000 C   0  0
   22.5970   -1.3120    0.0000 C   0  0
   23.3110   -1.7250    0.0000 C   0  0
   24.0260   -1.3120    0.0000 C   0  0
   24.7400   -1.7250    0.0000 C   0  0
   25.4550   -1.3120    0.0000 C   0  0
   25.4550   -0.4870    0.0000 O   0  0
   33.3140    2.4000    0.0000 C   0  0
   34.0280    1.9880    0.0000 C   0  0
   34.7430    2.4000    0.0000 C   0  0
   35.4570    1.9880    0.0000 C   0  0
   35.4570    1.1630    0.0000 C   0  0
   36.1720    0.7500    0.0000 C   0  0
   36.1720   -0.0750    0.0000 C   0  0
   35.4570   -0.4870    0.0000 C   0  0
   35.4570   -1.3120    0.0000 C   0  0
   34.7430   -1.7250    0.0000 C   0  0
   34.0280   -1.3120    0.0000 C   0  0
   33.3140   -1.7250    0.0000 C   0  0
   32.5990   -1.3120    0.0000 C   0  0
   31.8850   -1.7250    0.0000 C   0  0
   31.1700   -1.3120    0.0000 C   0  0
   30.4560   -1.7250    0.0000 C   0  0
   29.7420   -1.3120    0.0000 C   0  0
   29.0270   -1.7250    0.0000 C   0  0
   29.0270   -2.5500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09095

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15768

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.9160   -6.0620    0.0000 C   0  0
   28.9160   -6.8860    0.0000 C   0  0  1  0  0  0
   28.2010   -7.2990    0.0000 C   0  0
   29.6300   -5.6490    0.0000 O   0  0
   27.4860   -6.8860    0.0000 O   0  0
   29.6300   -7.2990    0.0000 O   0  0
   29.6300   -4.8240    0.0000 P   0  0
   28.8050   -4.8240    0.0000 O   0  0
   30.4550   -4.8240    0.0000 O   0  0
   29.6300   -3.9990    0.0000 O   0  0
   30.3440   -3.5860    0.0000 C   0  0
   30.3440   -2.7620    0.0000 C   0  0
   31.0590   -2.3490    0.0000 N   0  0
   24.6290  -11.8360    0.0000 C   0  0
   24.6290  -11.0120    0.0000 C   0  0
   23.9140  -10.5990    0.0000 C   0  0
   23.9140   -9.7740    0.0000 C   0  0
   23.2000   -9.3620    0.0000 C   0  0
   22.4850   -9.7740    0.0000 C   0  0
   21.7710   -9.3620    0.0000 C   0  0
   21.7710   -8.5360    0.0000 C   0  0
   21.0560   -8.1240    0.0000 C   0  0
   21.0560   -7.2990    0.0000 C   0  0
   21.7710   -6.8860    0.0000 C   0  0
   22.4850   -7.2990    0.0000 C   0  0
   23.2000   -6.8860    0.0000 C   0  0
   23.9140   -7.2990    0.0000 C   0  0
   24.6290   -6.8860    0.0000 C   0  0
   25.3430   -7.2990    0.0000 C   0  0
   26.0580   -6.8860    0.0000 C   0  0
   26.7720   -7.2990    0.0000 C   0  0
   26.7720   -8.1240    0.0000 O   0  0
   31.0590   -4.8240    0.0000 C   0  0
   31.7730   -4.4120    0.0000 C   0  0
   31.7730   -3.5860    0.0000 C   0  0
   32.4880   -3.1740    0.0000 C   0  0
   33.2020   -3.5860    0.0000 C   0  0
   33.9170   -3.1740    0.0000 C   0  0
   34.6310   -3.5860    0.0000 C   0  0
   34.6310   -4.4120    0.0000 C   0  0
   35.3460   -4.8240    0.0000 C   0  0
   35.3460   -5.6490    0.0000 C   0  0
   34.6310   -6.0620    0.0000 C   0  0
   34.6310   -6.8860    0.0000 C   0  0
   33.9170   -7.2990    0.0000 C   0  0
   33.2020   -6.8860    0.0000 C   0  0
   32.4880   -7.2990    0.0000 C   0  0
   31.7730   -6.8860    0.0000 C   0  0
   31.0590   -7.2990    0.0000 C   0  0
   30.3440   -6.8860    0.0000 C   0  0
   30.3440   -6.0620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09096

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15769

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.6990   -7.4460    0.0000 C   0  0
   29.6990   -8.2720    0.0000 C   0  0  1  0  0  0
   28.9840   -8.6840    0.0000 C   0  0
   30.4130   -7.0340    0.0000 O   0  0
   28.2700   -8.2720    0.0000 O   0  0
   30.4130   -8.6840    0.0000 O   0  0
   30.4130   -6.2090    0.0000 P   0  0
   29.5880   -6.2090    0.0000 O   0  0
   31.2380   -6.2090    0.0000 O   0  0
   30.4130   -5.3840    0.0000 O   0  0
   31.1280   -4.9720    0.0000 C   0  0
   31.1280   -4.1460    0.0000 C   0  0
   31.8420   -3.7340    0.0000 N   0  0
   25.4120  -13.2220    0.0000 C   0  0
   25.4120  -12.3960    0.0000 C   0  0
   24.6970  -11.9840    0.0000 C   0  0
   24.6970  -11.1590    0.0000 C   0  0
   23.9830  -10.7460    0.0000 C   0  0
   23.2680  -11.1590    0.0000 C   0  0
   22.5540  -10.7460    0.0000 C   0  0
   22.5540   -9.9220    0.0000 C   0  0
   21.8400   -9.5090    0.0000 C   0  0
   21.8400   -8.6840    0.0000 C   0  0
   22.5540   -8.2720    0.0000 C   0  0
   23.2680   -8.6840    0.0000 C   0  0
   23.9830   -8.2720    0.0000 C   0  0
   24.6970   -8.6840    0.0000 C   0  0
   25.4120   -8.2720    0.0000 C   0  0
   26.1260   -8.6840    0.0000 C   0  0
   26.8410   -8.2720    0.0000 C   0  0
   27.5550   -8.6840    0.0000 C   0  0
   27.5550   -9.5090    0.0000 O   0  0
   44.7020   -8.6840    0.0000 C   0  0
   43.9880   -8.2720    0.0000 C   0  0
   43.2740   -8.6840    0.0000 C   0  0
   42.5590   -8.2720    0.0000 C   0  0
   41.8450   -8.6840    0.0000 C   0  0
   41.1300   -8.2720    0.0000 C   0  0
   40.4160   -8.6840    0.0000 C   0  0
   39.7010   -8.2720    0.0000 C   0  0
   38.9870   -8.6840    0.0000 C   0  0
   38.2720   -8.2720    0.0000 C   0  0
   37.5580   -8.6840    0.0000 C   0  0
   36.8430   -8.2720    0.0000 C   0  0
   36.1290   -8.6840    0.0000 C   0  0
   35.4140   -8.2720    0.0000 C   0  0
   34.7000   -8.6840    0.0000 C   0  0
   33.9860   -8.2720    0.0000 C   0  0
   33.2710   -8.6840    0.0000 C   0  0
   32.5560   -8.2720    0.0000 C   0  0
   31.8420   -8.6840    0.0000 C   0  0
   31.1280   -8.2720    0.0000 C   0  0
   31.1280   -7.4460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:0)

> <Source_Id>
HMDB09097

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15770

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.5630   -2.3190    0.0000 C   0  0
   27.5630   -1.4940    0.0000 C   0  0  1  0  0  0
   26.8490   -1.0820    0.0000 C   0  0
   26.8490   -2.7320    0.0000 O   0  0
   26.1340   -1.4940    0.0000 O   0  0
   28.2780   -1.0820    0.0000 O   0  0
   26.8490   -3.5560    0.0000 P   0  0
   27.6740   -3.5560    0.0000 O   0  0
   26.0240   -3.5560    0.0000 O   0  0
   26.8490   -4.3820    0.0000 O   0  0
   26.1340   -4.7940    0.0000 C   0  0
   26.1340   -5.6190    0.0000 C   0  0
   25.4200   -6.0320    0.0000 N   0  0
   21.8480   -3.9690    0.0000 C   0  0
   21.1330   -3.5560    0.0000 C   0  0
   20.4190   -3.9690    0.0000 C   0  0
   19.7040   -3.5560    0.0000 C   0  0
   18.9900   -3.9690    0.0000 C   0  0
   18.2750   -3.5560    0.0000 C   0  0
   18.2750   -2.7320    0.0000 C   0  0
   18.9900   -2.3190    0.0000 C   0  0
   18.9900   -1.4940    0.0000 C   0  0
   19.7040   -1.0820    0.0000 C   0  0
   20.4190   -1.4940    0.0000 C   0  0
   21.1330   -1.0820    0.0000 C   0  0
   21.8480   -1.4940    0.0000 C   0  0
   22.5620   -1.0820    0.0000 C   0  0
   23.2760   -1.4940    0.0000 C   0  0
   23.9910   -1.0820    0.0000 C   0  0
   24.7060   -1.4940    0.0000 C   0  0
   25.4200   -1.0820    0.0000 C   0  0
   25.4200   -0.2560    0.0000 O   0  0
   33.9940    3.8680    0.0000 C   0  0
   34.7080    3.4560    0.0000 C   0  0
   34.7080    2.6310    0.0000 C   0  0
   35.4220    2.2180    0.0000 C   0  0
   35.4220    1.3940    0.0000 C   0  0
   36.1370    0.9810    0.0000 C   0  0
   36.1370    0.1560    0.0000 C   0  0
   36.8520   -0.2560    0.0000 C   0  0
   36.8520   -1.0820    0.0000 C   0  0
   36.1370   -1.4940    0.0000 C   0  0
   35.4220   -1.0820    0.0000 C   0  0
   34.7080   -1.4940    0.0000 C   0  0
   33.9940   -1.0820    0.0000 C   0  0
   33.2790   -1.4940    0.0000 C   0  0
   32.5650   -1.0820    0.0000 C   0  0
   31.8500   -1.4940    0.0000 C   0  0
   31.1360   -1.0820    0.0000 C   0  0
   30.4210   -1.4940    0.0000 C   0  0
   29.7070   -1.0820    0.0000 C   0  0
   28.9920   -1.4940    0.0000 C   0  0
   28.9920   -2.3190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB09098

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15771

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.7240   -2.3850    0.0000 C   0  0
   27.7240   -1.5600    0.0000 C   0  0  1  0  0  0
   27.0090   -1.1480    0.0000 C   0  0
   27.0090   -2.7980    0.0000 O   0  0
   26.2950   -1.5600    0.0000 O   0  0
   28.4380   -1.1480    0.0000 O   0  0
   27.0090   -3.6230    0.0000 P   0  0
   27.8340   -3.6230    0.0000 O   0  0
   26.1840   -3.6230    0.0000 O   0  0
   27.0090   -4.4480    0.0000 O   0  0
   26.2950   -4.8600    0.0000 C   0  0
   26.2950   -5.6850    0.0000 C   0  0
   25.5800   -6.0980    0.0000 N   0  0
   22.0080   -4.0350    0.0000 C   0  0
   21.2940   -3.6230    0.0000 C   0  0
   20.5790   -4.0350    0.0000 C   0  0
   19.8650   -3.6230    0.0000 C   0  0
   19.1500   -4.0350    0.0000 C   0  0
   18.4360   -3.6230    0.0000 C   0  0
   18.4360   -2.7980    0.0000 C   0  0
   19.1500   -2.3850    0.0000 C   0  0
   19.1500   -1.5600    0.0000 C   0  0
   19.8650   -1.1480    0.0000 C   0  0
   20.5790   -1.5600    0.0000 C   0  0
   21.2940   -1.1480    0.0000 C   0  0
   22.0080   -1.5600    0.0000 C   0  0
   22.7220   -1.1480    0.0000 C   0  0
   23.4370   -1.5600    0.0000 C   0  0
   24.1510   -1.1480    0.0000 C   0  0
   24.8660   -1.5600    0.0000 C   0  0
   25.5800   -1.1480    0.0000 C   0  0
   25.5800   -0.3230    0.0000 O   0  0
   34.1540    1.3270    0.0000 C   0  0
   34.8680    0.9150    0.0000 C   0  0
   35.5830    1.3270    0.0000 C   0  0
   36.2970    0.9150    0.0000 C   0  0
   37.0120    1.3270    0.0000 C   0  0
   37.7260    0.9150    0.0000 C   0  0
   37.7260    0.0900    0.0000 C   0  0
   37.0120   -0.3230    0.0000 C   0  0
   37.0120   -1.1480    0.0000 C   0  0
   36.2970   -1.5600    0.0000 C   0  0
   35.5830   -1.1480    0.0000 C   0  0
   34.8680   -1.5600    0.0000 C   0  0
   34.1540   -1.1480    0.0000 C   0  0
   33.4400   -1.5600    0.0000 C   0  0
   32.7250   -1.1480    0.0000 C   0  0
   32.0110   -1.5600    0.0000 C   0  0
   31.2960   -1.1480    0.0000 C   0  0
   30.5820   -1.5600    0.0000 C   0  0
   29.8670   -1.1480    0.0000 C   0  0
   29.1530   -1.5600    0.0000 C   0  0
   29.1530   -2.3850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09099

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15772

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.2990   -5.2660    0.0000 C   0  0
   16.5560   -5.6260    0.0000 C   0  0  1  0  0  0
   15.8740   -5.1630    0.0000 C   0  0
   17.9820   -5.7280    0.0000 O   0  0
   15.1310   -5.5230    0.0000 O   0  0
   16.4970   -6.4480    0.0000 O   0  0
   18.7240   -5.3680    0.0000 P   0  0
   19.0840   -6.1110    0.0000 O   0  0
   18.3640   -4.6260    0.0000 O   0  0
   19.4660   -5.0080    0.0000 O   0  0
   20.1490   -5.4710    0.0000 C   0  0
   20.8920   -5.1110    0.0000 C   0  0
   21.5740   -5.5740    0.0000 N   0  0
   10.6770   -7.6830    0.0000 C   0  0
    9.9940   -7.2200    0.0000 C   0  0
    9.2520   -7.5800    0.0000 C   0  0
    8.5690   -7.1170    0.0000 C   0  0
    7.8270   -7.4770    0.0000 C   0  0
    7.1440   -7.0140    0.0000 C   0  0
    7.2030   -6.1910    0.0000 C   0  0
    7.9460   -5.8310    0.0000 C   0  0
    8.0050   -5.0080    0.0000 C   0  0
    8.7470   -4.6480    0.0000 C   0  0
    9.4300   -5.1110    0.0000 C   0  0
   10.1730   -4.7510    0.0000 C   0  0
   10.8560   -5.2140    0.0000 C   0  0
   11.5980   -4.8540    0.0000 C   0  0
   12.2810   -5.3170    0.0000 C   0  0
   13.0230   -4.9570    0.0000 C   0  0
   13.7060   -5.4200    0.0000 C   0  0
   14.4480   -5.0600    0.0000 C   0  0
   14.5080   -4.2370    0.0000 O   0  0
   22.6430  -10.6140    0.0000 C   0  0
   21.9010  -10.9740    0.0000 C   0  0
   21.2180  -10.5110    0.0000 C   0  0
   20.4760  -10.8710    0.0000 C   0  0
   19.7930  -10.4080    0.0000 C   0  0
   19.0510  -10.7680    0.0000 C   0  0
   18.3680  -10.3060    0.0000 C   0  0
   17.6250  -10.6660    0.0000 C   0  0
   17.5660  -11.4880    0.0000 C   0  0
   16.8240  -11.8480    0.0000 C   0  0
   16.1410  -11.3860    0.0000 C   0  0
   15.3980  -11.7460    0.0000 C   0  0
   14.7160  -11.2830    0.0000 C   0  0
   14.7750  -10.4600    0.0000 C   0  0
   14.0920   -9.9970    0.0000 C   0  0
   14.1510   -9.1740    0.0000 C   0  0
   14.8940   -8.8140    0.0000 C   0  0
   14.9530   -7.9910    0.0000 C   0  0
   15.6950   -7.6310    0.0000 C   0  0
   15.7550   -6.8080    0.0000 C   0  0
   15.0720   -6.3460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09100

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15773

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.0340   -6.5000    0.0000 C   0  0
   29.0340   -7.3240    0.0000 C   0  0  1  0  0  0
   28.3200   -7.7370    0.0000 C   0  0
   29.7480   -6.0870    0.0000 O   0  0
   27.6050   -7.3240    0.0000 O   0  0
   29.7480   -7.7370    0.0000 O   0  0
   29.7480   -5.2620    0.0000 P   0  0
   28.9240   -5.2620    0.0000 O   0  0
   30.5740   -5.2620    0.0000 O   0  0
   29.7480   -4.4370    0.0000 O   0  0
   30.4630   -4.0240    0.0000 C   0  0
   30.4630   -3.2000    0.0000 C   0  0
   31.1780   -2.7870    0.0000 N   0  0
   24.7470  -12.2740    0.0000 C   0  0
   24.7470  -11.4500    0.0000 C   0  0
   24.0330  -11.0370    0.0000 C   0  0
   24.0330  -10.2120    0.0000 C   0  0
   23.3180   -9.8000    0.0000 C   0  0
   22.6040  -10.2120    0.0000 C   0  0
   21.8890   -9.8000    0.0000 C   0  0
   21.8890   -8.9740    0.0000 C   0  0
   21.1750   -8.5620    0.0000 C   0  0
   21.1750   -7.7370    0.0000 C   0  0
   21.8890   -7.3240    0.0000 C   0  0
   22.6040   -7.7370    0.0000 C   0  0
   23.3180   -7.3240    0.0000 C   0  0
   24.0330   -7.7370    0.0000 C   0  0
   24.7470   -7.3240    0.0000 C   0  0
   25.4620   -7.7370    0.0000 C   0  0
   26.1760   -7.3240    0.0000 C   0  0
   26.8910   -7.7370    0.0000 C   0  0
   26.8910   -8.5620    0.0000 O   0  0
   33.3210   -6.5000    0.0000 C   0  0
   34.0350   -6.0870    0.0000 C   0  0
   34.0350   -5.2620    0.0000 C   0  0
   34.7500   -4.8500    0.0000 C   0  0
   34.7500   -4.0240    0.0000 C   0  0
   35.4640   -3.6120    0.0000 C   0  0
   36.1790   -4.0240    0.0000 C   0  0
   36.1790   -4.8500    0.0000 C   0  0
   36.8930   -5.2620    0.0000 C   0  0
   36.8930   -6.0870    0.0000 C   0  0
   36.1790   -6.5000    0.0000 C   0  0
   36.1790   -7.3240    0.0000 C   0  0
   35.4640   -7.7370    0.0000 C   0  0
   34.7500   -7.3240    0.0000 C   0  0
   34.0350   -7.7370    0.0000 C   0  0
   33.3210   -7.3240    0.0000 C   0  0
   32.6060   -7.7370    0.0000 C   0  0
   31.8920   -7.3240    0.0000 C   0  0
   31.1780   -7.7370    0.0000 C   0  0
   30.4630   -7.3240    0.0000 C   0  0
   30.4630   -6.5000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09101

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15774

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.7570   -5.1330    0.0000 C   0  0
   17.0150   -5.4930    0.0000 C   0  0  1  0  0  0
   16.3320   -5.0300    0.0000 C   0  0
   18.4400   -5.5960    0.0000 O   0  0
   15.5900   -5.3900    0.0000 O   0  0
   16.9550   -6.3160    0.0000 O   0  0
   19.1820   -5.2360    0.0000 P   0  0
   19.5420   -5.9780    0.0000 O   0  0
   18.8220   -4.4940    0.0000 O   0  0
   19.9250   -4.8760    0.0000 O   0  0
   20.6080   -5.3390    0.0000 C   0  0
   21.3500   -4.9790    0.0000 C   0  0
   22.0330   -5.4420    0.0000 N   0  0
   11.1360   -7.5500    0.0000 C   0  0
   10.4530   -7.0880    0.0000 C   0  0
    9.7100   -7.4480    0.0000 C   0  0
    9.0280   -6.9850    0.0000 C   0  0
    8.2850   -7.3450    0.0000 C   0  0
    7.6020   -6.8820    0.0000 C   0  0
    7.6620   -6.0590    0.0000 C   0  0
    8.4040   -5.6990    0.0000 C   0  0
    8.4630   -4.8760    0.0000 C   0  0
    9.2060   -4.5160    0.0000 C   0  0
    9.8890   -4.9790    0.0000 C   0  0
   10.6310   -4.6190    0.0000 C   0  0
   11.3140   -5.0820    0.0000 C   0  0
   12.0560   -4.7220    0.0000 C   0  0
   12.7390   -5.1850    0.0000 C   0  0
   13.4810   -4.8250    0.0000 C   0  0
   14.1640   -5.2880    0.0000 C   0  0
   14.9070   -4.9280    0.0000 C   0  0
   14.9660   -4.1050    0.0000 O   0  0
   15.9760   -9.9680    0.0000 C   0  0
   16.0350   -9.1450    0.0000 C   0  0
   16.7770   -8.7850    0.0000 C   0  0
   17.4600   -9.2480    0.0000 C   0  0
   18.2020   -8.8880    0.0000 C   0  0
   18.8860   -9.3500    0.0000 C   0  0
   18.8260  -10.1730    0.0000 C   0  0
   18.0840  -10.5330    0.0000 C   0  0
   18.0240  -11.3560    0.0000 C   0  0
   17.2820  -11.7160    0.0000 C   0  0
   16.5990  -11.2530    0.0000 C   0  0
   15.8570  -11.6130    0.0000 C   0  0
   15.1740  -11.1500    0.0000 C   0  0
   15.2330  -10.3280    0.0000 C   0  0
   14.5500   -9.8650    0.0000 C   0  0
   14.6100   -9.0420    0.0000 C   0  0
   15.3520   -8.6820    0.0000 C   0  0
   15.4110   -7.8590    0.0000 C   0  0
   16.1540   -7.4990    0.0000 C   0  0
   16.2130   -6.6760    0.0000 C   0  0
   15.5300   -6.2130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09102

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15775

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.0340   -6.3860    0.0000 C   0  0
   29.0340   -7.2110    0.0000 C   0  0  1  0  0  0
   28.3200   -7.6240    0.0000 C   0  0
   29.7480   -5.9740    0.0000 O   0  0
   27.6050   -7.2110    0.0000 O   0  0
   29.7480   -7.6240    0.0000 O   0  0
   29.7480   -5.1480    0.0000 P   0  0
   28.9240   -5.1480    0.0000 O   0  0
   30.5740   -5.1480    0.0000 O   0  0
   29.7480   -4.3240    0.0000 O   0  0
   30.4630   -3.9110    0.0000 C   0  0
   30.4630   -3.0860    0.0000 C   0  0
   31.1780   -2.6740    0.0000 N   0  0
   24.7470  -12.1610    0.0000 C   0  0
   24.7470  -11.3360    0.0000 C   0  0
   24.0330  -10.9240    0.0000 C   0  0
   24.0330  -10.0980    0.0000 C   0  0
   23.3180   -9.6860    0.0000 C   0  0
   22.6040  -10.0980    0.0000 C   0  0
   21.8890   -9.6860    0.0000 C   0  0
   21.8890   -8.8610    0.0000 C   0  0
   21.1750   -8.4480    0.0000 C   0  0
   21.1750   -7.6240    0.0000 C   0  0
   21.8890   -7.2110    0.0000 C   0  0
   22.6040   -7.6240    0.0000 C   0  0
   23.3180   -7.2110    0.0000 C   0  0
   24.0330   -7.6240    0.0000 C   0  0
   24.7470   -7.2110    0.0000 C   0  0
   25.4620   -7.6240    0.0000 C   0  0
   26.1760   -7.2110    0.0000 C   0  0
   26.8910   -7.6240    0.0000 C   0  0
   26.8910   -8.4480    0.0000 O   0  0
   32.6060   -5.1480    0.0000 C   0  0
   33.3210   -4.7360    0.0000 C   0  0
   33.3210   -3.9110    0.0000 C   0  0
   34.0350   -3.4980    0.0000 C   0  0
   34.7500   -3.9110    0.0000 C   0  0
   35.4640   -3.4980    0.0000 C   0  0
   36.1790   -3.9110    0.0000 C   0  0
   36.1790   -4.7360    0.0000 C   0  0
   36.8930   -5.1480    0.0000 C   0  0
   36.8930   -5.9740    0.0000 C   0  0
   36.1790   -6.3860    0.0000 C   0  0
   36.1790   -7.2110    0.0000 C   0  0
   35.4640   -7.6240    0.0000 C   0  0
   34.7500   -7.2110    0.0000 C   0  0
   34.0350   -7.6240    0.0000 C   0  0
   33.3210   -7.2110    0.0000 C   0  0
   32.6060   -7.6240    0.0000 C   0  0
   31.8920   -7.2110    0.0000 C   0  0
   31.1780   -7.6240    0.0000 C   0  0
   30.4630   -7.2110    0.0000 C   0  0
   30.4630   -6.3860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09103

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15776

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.7570   -5.2470    0.0000 C   0  0
   17.0150   -5.6070    0.0000 C   0  0  1  0  0  0
   16.3320   -5.1440    0.0000 C   0  0
   18.4400   -5.7100    0.0000 O   0  0
   15.5900   -5.5040    0.0000 O   0  0
   16.9550   -6.4300    0.0000 O   0  0
   19.1820   -5.3500    0.0000 P   0  0
   19.5420   -6.0920    0.0000 O   0  0
   18.8220   -4.6070    0.0000 O   0  0
   19.9250   -4.9900    0.0000 O   0  0
   20.6080   -5.4520    0.0000 C   0  0
   21.3500   -5.0920    0.0000 C   0  0
   22.0330   -5.5550    0.0000 N   0  0
   11.1360   -7.6640    0.0000 C   0  0
   10.4530   -7.2010    0.0000 C   0  0
    9.7100   -7.5610    0.0000 C   0  0
    9.0280   -7.0980    0.0000 C   0  0
    8.2850   -7.4580    0.0000 C   0  0
    7.6020   -6.9950    0.0000 C   0  0
    7.6620   -6.1720    0.0000 C   0  0
    8.4040   -5.8120    0.0000 C   0  0
    8.4630   -4.9900    0.0000 C   0  0
    9.2060   -4.6300    0.0000 C   0  0
    9.8890   -5.0920    0.0000 C   0  0
   10.6310   -4.7320    0.0000 C   0  0
   11.3140   -5.1950    0.0000 C   0  0
   12.0560   -4.8350    0.0000 C   0  0
   12.7390   -5.2980    0.0000 C   0  0
   13.4810   -4.9380    0.0000 C   0  0
   14.1640   -5.4010    0.0000 C   0  0
   14.9070   -5.0410    0.0000 C   0  0
   14.9660   -4.2180    0.0000 O   0  0
   16.7770   -8.8980    0.0000 C   0  0
   16.8370   -8.0750    0.0000 C   0  0
   17.5790   -7.7150    0.0000 C   0  0
   18.2620   -8.1780    0.0000 C   0  0
   18.2020   -9.0010    0.0000 C   0  0
   18.8860   -9.4640    0.0000 C   0  0
   18.8260  -10.2870    0.0000 C   0  0
   18.0840  -10.6470    0.0000 C   0  0
   18.0240  -11.4700    0.0000 C   0  0
   17.2820  -11.8300    0.0000 C   0  0
   16.5990  -11.3670    0.0000 C   0  0
   15.8570  -11.7270    0.0000 C   0  0
   15.1740  -11.2640    0.0000 C   0  0
   15.2330  -10.4410    0.0000 C   0  0
   14.5500   -9.9780    0.0000 C   0  0
   14.6100   -9.1550    0.0000 C   0  0
   15.3520   -8.7950    0.0000 C   0  0
   15.4110   -7.9730    0.0000 C   0  0
   16.1540   -7.6130    0.0000 C   0  0
   16.2130   -6.7900    0.0000 C   0  0
   15.5300   -6.3270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09104

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15777

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.7780   -7.7350    0.0000 C   0  0
   29.7780   -8.5600    0.0000 C   0  0  1  0  0  0
   29.0640   -8.9730    0.0000 C   0  0
   30.4930   -7.3230    0.0000 O   0  0
   28.3490   -8.5600    0.0000 O   0  0
   30.4930   -8.9730    0.0000 O   0  0
   30.4930   -6.4980    0.0000 P   0  0
   29.6680   -6.4980    0.0000 O   0  0
   31.3180   -6.4980    0.0000 O   0  0
   30.4930   -5.6730    0.0000 O   0  0
   31.2070   -5.2600    0.0000 C   0  0
   31.2070   -4.4350    0.0000 C   0  0
   31.9220   -4.0230    0.0000 N   0  0
   25.4910  -13.5100    0.0000 C   0  0
   25.4910  -12.6850    0.0000 C   0  0
   24.7770  -12.2730    0.0000 C   0  0
   24.7770  -11.4480    0.0000 C   0  0
   24.0620  -11.0350    0.0000 C   0  0
   23.3480  -11.4480    0.0000 C   0  0
   22.6340  -11.0350    0.0000 C   0  0
   22.6340  -10.2100    0.0000 C   0  0
   21.9190   -9.7980    0.0000 C   0  0
   21.9190   -8.9730    0.0000 C   0  0
   22.6340   -8.5600    0.0000 C   0  0
   23.3480   -8.9730    0.0000 C   0  0
   24.0620   -8.5600    0.0000 C   0  0
   24.7770   -8.9730    0.0000 C   0  0
   25.4910   -8.5600    0.0000 C   0  0
   26.2060   -8.9730    0.0000 C   0  0
   26.9200   -8.5600    0.0000 C   0  0
   27.6350   -8.9730    0.0000 C   0  0
   27.6350   -9.7980    0.0000 O   0  0
   46.2110   -8.9730    0.0000 C   0  0
   45.4970   -8.5600    0.0000 C   0  0
   44.7820   -8.9730    0.0000 C   0  0
   44.0680   -8.5600    0.0000 C   0  0
   43.3530   -8.9730    0.0000 C   0  0
   42.6390   -8.5600    0.0000 C   0  0
   41.9240   -8.9730    0.0000 C   0  0
   41.2100   -8.5600    0.0000 C   0  0
   40.4950   -8.9730    0.0000 C   0  0
   39.7810   -8.5600    0.0000 C   0  0
   39.0660   -8.9730    0.0000 C   0  0
   38.3520   -8.5600    0.0000 C   0  0
   37.6370   -8.9730    0.0000 C   0  0
   36.9230   -8.5600    0.0000 C   0  0
   36.2080   -8.9730    0.0000 C   0  0
   35.4940   -8.5600    0.0000 C   0  0
   34.7800   -8.9730    0.0000 C   0  0
   34.0650   -8.5600    0.0000 C   0  0
   33.3510   -8.9730    0.0000 C   0  0
   32.6360   -8.5600    0.0000 C   0  0
   31.9220   -8.9730    0.0000 C   0  0
   31.2070   -8.5600    0.0000 C   0  0
   31.2070   -7.7350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:0)

> <Source_Id>
HMDB09105

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15778

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.6790   -2.0480    0.0000 C   0  0
   27.6790   -1.2230    0.0000 C   0  0  1  0  0  0
   26.9640   -0.8110    0.0000 C   0  0
   26.9640   -2.4610    0.0000 O   0  0
   26.2500   -1.2230    0.0000 O   0  0
   28.3930   -0.8110    0.0000 O   0  0
   26.9640   -3.2860    0.0000 P   0  0
   27.7890   -3.2860    0.0000 O   0  0
   26.1390   -3.2860    0.0000 O   0  0
   26.9640   -4.1110    0.0000 O   0  0
   26.2500   -4.5230    0.0000 C   0  0
   26.2500   -5.3480    0.0000 C   0  0
   25.5360   -5.7610    0.0000 N   0  0
   21.9630   -3.6980    0.0000 C   0  0
   21.2490   -3.2860    0.0000 C   0  0
   20.5340   -3.6980    0.0000 C   0  0
   19.8200   -3.2860    0.0000 C   0  0
   19.1050   -3.6980    0.0000 C   0  0
   18.3910   -3.2860    0.0000 C   0  0
   18.3910   -2.4610    0.0000 C   0  0
   19.1050   -2.0480    0.0000 C   0  0
   19.1050   -1.2230    0.0000 C   0  0
   19.8200   -0.8110    0.0000 C   0  0
   20.5340   -1.2230    0.0000 C   0  0
   21.2490   -0.8110    0.0000 C   0  0
   21.9630   -1.2230    0.0000 C   0  0
   22.6780   -0.8110    0.0000 C   0  0
   23.3920   -1.2230    0.0000 C   0  0
   24.1060   -0.8110    0.0000 C   0  0
   24.8210   -1.2230    0.0000 C   0  0
   25.5360   -0.8110    0.0000 C   0  0
   25.5360    0.0140    0.0000 O   0  0
   35.5380    4.1390    0.0000 C   0  0
   36.2530    3.7270    0.0000 C   0  0
   36.2530    2.9020    0.0000 C   0  0
   36.9670    2.4890    0.0000 C   0  0
   36.9670    1.6640    0.0000 C   0  0
   37.6820    1.2520    0.0000 C   0  0
   37.6820    0.4270    0.0000 C   0  0
   38.3960    0.0140    0.0000 C   0  0
   38.3960   -0.8110    0.0000 C   0  0
   37.6820   -1.2230    0.0000 C   0  0
   36.9670   -0.8110    0.0000 C   0  0
   36.2530   -1.2230    0.0000 C   0  0
   35.5380   -0.8110    0.0000 C   0  0
   34.8240   -1.2230    0.0000 C   0  0
   34.1090   -0.8110    0.0000 C   0  0
   33.3950   -1.2230    0.0000 C   0  0
   32.6800   -0.8110    0.0000 C   0  0
   31.9660   -1.2230    0.0000 C   0  0
   31.2510   -0.8110    0.0000 C   0  0
   30.5370   -1.2230    0.0000 C   0  0
   29.8220   -0.8110    0.0000 C   0  0
   29.1080   -1.2230    0.0000 C   0  0
   29.1080   -2.0480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:1(13Z))

> <Source_Id>
HMDB09106

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15779

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.8340   -2.1120    0.0000 C   0  0
   27.8340   -1.2870    0.0000 C   0  0  1  0  0  0
   27.1190   -0.8740    0.0000 C   0  0
   27.1190   -2.5240    0.0000 O   0  0
   26.4050   -1.2870    0.0000 O   0  0
   28.5480   -0.8740    0.0000 O   0  0
   27.1190   -3.3500    0.0000 P   0  0
   27.9440   -3.3500    0.0000 O   0  0
   26.2940   -3.3500    0.0000 O   0  0
   27.1190   -4.1740    0.0000 O   0  0
   26.4050   -4.5870    0.0000 C   0  0
   26.4050   -5.4120    0.0000 C   0  0
   25.6900   -5.8240    0.0000 N   0  0
   22.1180   -3.7620    0.0000 C   0  0
   21.4030   -3.3500    0.0000 C   0  0
   20.6890   -3.7620    0.0000 C   0  0
   19.9740   -3.3500    0.0000 C   0  0
   19.2600   -3.7620    0.0000 C   0  0
   18.5460   -3.3500    0.0000 C   0  0
   18.5460   -2.5240    0.0000 C   0  0
   19.2600   -2.1120    0.0000 C   0  0
   19.2600   -1.2870    0.0000 C   0  0
   19.9740   -0.8740    0.0000 C   0  0
   20.6890   -1.2870    0.0000 C   0  0
   21.4030   -0.8740    0.0000 C   0  0
   22.1180   -1.2870    0.0000 C   0  0
   22.8320   -0.8740    0.0000 C   0  0
   23.5470   -1.2870    0.0000 C   0  0
   24.2610   -0.8740    0.0000 C   0  0
   24.9760   -1.2870    0.0000 C   0  0
   25.6900   -0.8740    0.0000 C   0  0
   25.6900   -0.0500    0.0000 O   0  0
   35.6930    1.6000    0.0000 C   0  0
   36.4070    1.1880    0.0000 C   0  0
   37.1220    1.6000    0.0000 C   0  0
   37.8360    1.1880    0.0000 C   0  0
   38.5510    1.6000    0.0000 C   0  0
   39.2650    1.1880    0.0000 C   0  0
   39.2650    0.3630    0.0000 C   0  0
   38.5510   -0.0500    0.0000 C   0  0
   38.5510   -0.8740    0.0000 C   0  0
   37.8360   -1.2870    0.0000 C   0  0
   37.1220   -0.8740    0.0000 C   0  0
   36.4070   -1.2870    0.0000 C   0  0
   35.6930   -0.8740    0.0000 C   0  0
   34.9780   -1.2870    0.0000 C   0  0
   34.2640   -0.8740    0.0000 C   0  0
   33.5490   -1.2870    0.0000 C   0  0
   32.8350   -0.8740    0.0000 C   0  0
   32.1200   -1.2870    0.0000 C   0  0
   31.4060   -0.8740    0.0000 C   0  0
   30.6920   -1.2870    0.0000 C   0  0
   29.9770   -0.8740    0.0000 C   0  0
   29.2620   -1.2870    0.0000 C   0  0
   29.2620   -2.1120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09107

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15780

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.7730   -2.3740    0.0000 C   0  0
   26.7730   -1.5500    0.0000 C   0  0  1  0  0  0
   26.0580   -1.1370    0.0000 C   0  0
   26.0580   -2.7870    0.0000 O   0  0
   25.3440   -1.5500    0.0000 O   0  0
   27.4870   -1.1370    0.0000 O   0  0
   26.0580   -3.6120    0.0000 P   0  0
   26.8830   -3.6120    0.0000 O   0  0
   25.2330   -3.6120    0.0000 O   0  0
   26.0580   -4.4370    0.0000 O   0  0
   25.3440   -4.8500    0.0000 C   0  0
   25.3440   -5.6740    0.0000 C   0  0
   24.6300   -6.0870    0.0000 N   0  0
   21.0570   -4.0240    0.0000 C   0  0
   20.3430   -3.6120    0.0000 C   0  0
   19.6280   -4.0240    0.0000 C   0  0
   18.9140   -3.6120    0.0000 C   0  0
   18.1990   -4.0240    0.0000 C   0  0
   17.4850   -3.6120    0.0000 C   0  0
   17.4850   -2.7870    0.0000 C   0  0
   18.1990   -2.3740    0.0000 C   0  0
   18.1990   -1.5500    0.0000 C   0  0
   18.9140   -1.1370    0.0000 C   0  0
   19.6280   -1.5500    0.0000 C   0  0
   20.3430   -1.1370    0.0000 C   0  0
   21.0570   -1.5500    0.0000 C   0  0
   21.7720   -1.1370    0.0000 C   0  0
   22.4860   -1.5500    0.0000 C   0  0
   23.2000   -1.1370    0.0000 C   0  0
   23.9150   -1.5500    0.0000 C   0  0
   24.6300   -1.1370    0.0000 C   0  0
   24.6300   -0.3120    0.0000 O   0  0
   32.4890    0.1000    0.0000 C   0  0
   31.7740   -0.3120    0.0000 C   0  0
   31.0600    0.1000    0.0000 C   0  0
   31.0600    0.9260    0.0000 C   0  0
   30.3450    1.3380    0.0000 C   0  0
   30.3450    2.1630    0.0000 C   0  0
   31.0600    2.5760    0.0000 C   0  0
   31.7740    2.1630    0.0000 C   0  0
   32.4890    2.5760    0.0000 C   0  0
   33.2030    2.1630    0.0000 C   0  0
   33.2030    1.3380    0.0000 C   0  0
   33.9180    0.9260    0.0000 C   0  0
   33.9180    0.1000    0.0000 C   0  0
   33.2030   -0.3120    0.0000 C   0  0
   33.2030   -1.1370    0.0000 C   0  0
   32.4890   -1.5500    0.0000 C   0  0
   31.7740   -1.1370    0.0000 C   0  0
   31.0600   -1.5500    0.0000 C   0  0
   30.3450   -1.1370    0.0000 C   0  0
   29.6310   -1.5500    0.0000 C   0  0
   28.9160   -1.1370    0.0000 C   0  0
   28.2020   -1.5500    0.0000 C   0  0
   28.2020   -2.3740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09108

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15781

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.2190   -5.1910    0.0000 C   0  0
   15.4770   -5.5510    0.0000 C   0  0  1  0  0  0
   14.7940   -5.0880    0.0000 C   0  0
   16.9020   -5.6540    0.0000 O   0  0
   14.0520   -5.4480    0.0000 O   0  0
   15.4180   -6.3740    0.0000 O   0  0
   17.6440   -5.2940    0.0000 P   0  0
   18.0040   -6.0370    0.0000 O   0  0
   17.2840   -4.5520    0.0000 O   0  0
   18.3870   -4.9340    0.0000 O   0  0
   19.0700   -5.3970    0.0000 C   0  0
   19.8120   -5.0370    0.0000 C   0  0
   20.4950   -5.5000    0.0000 N   0  0
    9.5980   -7.6090    0.0000 C   0  0
    8.9150   -7.1460    0.0000 C   0  0
    8.1720   -7.5060    0.0000 C   0  0
    7.4900   -7.0430    0.0000 C   0  0
    6.7470   -7.4030    0.0000 C   0  0
    6.0640   -6.9400    0.0000 C   0  0
    6.1240   -6.1170    0.0000 C   0  0
    6.8660   -5.7570    0.0000 C   0  0
    6.9250   -4.9340    0.0000 C   0  0
    7.6680   -4.5740    0.0000 C   0  0
    8.3510   -5.0370    0.0000 C   0  0
    9.0930   -4.6770    0.0000 C   0  0
    9.7760   -5.1400    0.0000 C   0  0
   10.5180   -4.7800    0.0000 C   0  0
   11.2010   -5.2430    0.0000 C   0  0
   11.9440   -4.8830    0.0000 C   0  0
   12.6260   -5.3460    0.0000 C   0  0
   13.3690   -4.9860    0.0000 C   0  0
   13.4280   -4.1630    0.0000 O   0  0
   19.3370  -11.6200    0.0000 C   0  0
   18.5950  -11.9800    0.0000 C   0  0
   18.5350  -12.8030    0.0000 C   0  0
   17.7930  -13.1630    0.0000 C   0  0
   17.7340  -13.9860    0.0000 C   0  0
   16.9910  -14.3460    0.0000 C   0  0
   16.3080  -13.8830    0.0000 C   0  0
   16.3680  -13.0600    0.0000 C   0  0
   15.6850  -12.5970    0.0000 C   0  0
   15.7440  -11.7740    0.0000 C   0  0
   16.4860  -11.4140    0.0000 C   0  0
   16.5460  -10.5910    0.0000 C   0  0
   17.2880  -10.2310    0.0000 C   0  0
   17.9710  -10.6940    0.0000 C   0  0
   18.7130  -10.3340    0.0000 C   0  0
   18.7730   -9.5110    0.0000 C   0  0
   18.0900   -9.0490    0.0000 C   0  0
   17.3480   -9.4090    0.0000 C   0  0
   16.6640   -8.9460    0.0000 C   0  0
   16.7240   -8.1230    0.0000 C   0  0
   16.0410   -7.6600    0.0000 C   0  0
   16.1000   -6.8370    0.0000 C   0  0
   16.8430   -6.4770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09109

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15782

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.6840   -2.4330    0.0000 C   0  0
   26.6840   -1.6080    0.0000 C   0  0  1  0  0  0
   25.9700   -1.1950    0.0000 C   0  0
   25.9700   -2.8450    0.0000 O   0  0
   25.2560   -1.6080    0.0000 O   0  0
   27.3990   -1.1950    0.0000 O   0  0
   25.9700   -3.6700    0.0000 P   0  0
   26.7950   -3.6700    0.0000 O   0  0
   25.1450   -3.6700    0.0000 O   0  0
   25.9700   -4.4950    0.0000 O   0  0
   25.2560   -4.9080    0.0000 C   0  0
   25.2560   -5.7330    0.0000 C   0  0
   24.5410   -6.1450    0.0000 N   0  0
   20.9690   -4.0830    0.0000 C   0  0
   20.2540   -3.6700    0.0000 C   0  0
   19.5400   -4.0830    0.0000 C   0  0
   18.8250   -3.6700    0.0000 C   0  0
   18.1110   -4.0830    0.0000 C   0  0
   17.3960   -3.6700    0.0000 C   0  0
   17.3960   -2.8450    0.0000 C   0  0
   18.1110   -2.4330    0.0000 C   0  0
   18.1110   -1.6080    0.0000 C   0  0
   18.8250   -1.1950    0.0000 C   0  0
   19.5400   -1.6080    0.0000 C   0  0
   20.2540   -1.1950    0.0000 C   0  0
   20.9690   -1.6080    0.0000 C   0  0
   21.6830   -1.1950    0.0000 C   0  0
   22.3980   -1.6080    0.0000 C   0  0
   23.1120   -1.1950    0.0000 C   0  0
   23.8270   -1.6080    0.0000 C   0  0
   24.5410   -1.1950    0.0000 C   0  0
   24.5410   -0.3700    0.0000 O   0  0
   30.9710    0.0420    0.0000 C   0  0
   30.2570   -0.3700    0.0000 C   0  0
   29.5420    0.0420    0.0000 C   0  0
   29.5420    0.8670    0.0000 C   0  0
   30.2570    1.2800    0.0000 C   0  0
   30.2570    2.1050    0.0000 C   0  0
   30.9710    2.5170    0.0000 C   0  0
   31.6860    2.1050    0.0000 C   0  0
   32.4000    2.5170    0.0000 C   0  0
   33.1150    2.1050    0.0000 C   0  0
   33.1150    1.2800    0.0000 C   0  0
   33.8290    0.8670    0.0000 C   0  0
   33.8290    0.0420    0.0000 C   0  0
   33.1150   -0.3700    0.0000 C   0  0
   33.1150   -1.1950    0.0000 C   0  0
   32.4000   -1.6080    0.0000 C   0  0
   31.6860   -1.1950    0.0000 C   0  0
   30.9710   -1.6080    0.0000 C   0  0
   30.2570   -1.1950    0.0000 C   0  0
   29.5420   -1.6080    0.0000 C   0  0
   28.8280   -1.1950    0.0000 C   0  0
   28.1130   -1.6080    0.0000 C   0  0
   28.1130   -2.4330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09110

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15783

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.1310   -5.1330    0.0000 C   0  0
   15.3880   -5.4930    0.0000 C   0  0  1  0  0  0
   14.7060   -5.0300    0.0000 C   0  0
   16.8140   -5.5960    0.0000 O   0  0
   13.9630   -5.3900    0.0000 O   0  0
   15.3290   -6.3160    0.0000 O   0  0
   17.5560   -5.2360    0.0000 P   0  0
   17.9160   -5.9780    0.0000 O   0  0
   17.1960   -4.4940    0.0000 O   0  0
   18.2980   -4.8760    0.0000 O   0  0
   18.9810   -5.3390    0.0000 C   0  0
   19.7240   -4.9790    0.0000 C   0  0
   20.4060   -5.4420    0.0000 N   0  0
    9.5090   -7.5500    0.0000 C   0  0
    8.8260   -7.0870    0.0000 C   0  0
    8.0840   -7.4470    0.0000 C   0  0
    7.4010   -6.9840    0.0000 C   0  0
    6.6590   -7.3440    0.0000 C   0  0
    5.9760   -6.8820    0.0000 C   0  0
    6.0350   -6.0590    0.0000 C   0  0
    6.7780   -5.6990    0.0000 C   0  0
    6.8370   -4.8760    0.0000 C   0  0
    7.5790   -4.5160    0.0000 C   0  0
    8.2620   -4.9790    0.0000 C   0  0
    9.0050   -4.6190    0.0000 C   0  0
    9.6880   -5.0820    0.0000 C   0  0
   10.4300   -4.7220    0.0000 C   0  0
   11.1130   -5.1840    0.0000 C   0  0
   11.8550   -4.8240    0.0000 C   0  0
   12.5380   -5.2870    0.0000 C   0  0
   13.2800   -4.9270    0.0000 C   0  0
   13.3400   -4.1040    0.0000 O   0  0
   19.8720  -12.8470    0.0000 C   0  0
   19.1300  -13.2070    0.0000 C   0  0
   19.0700  -14.0300    0.0000 C   0  0
   18.3280  -14.3900    0.0000 C   0  0
   17.6450  -13.9270    0.0000 C   0  0
   16.9030  -14.2870    0.0000 C   0  0
   16.2200  -13.8240    0.0000 C   0  0
   16.2790  -13.0020    0.0000 C   0  0
   15.5960  -12.5390    0.0000 C   0  0
   15.6560  -11.7160    0.0000 C   0  0
   16.3980  -11.3560    0.0000 C   0  0
   16.4570  -10.5330    0.0000 C   0  0
   17.2000  -10.1730    0.0000 C   0  0
   17.8830  -10.6360    0.0000 C   0  0
   18.6250  -10.2760    0.0000 C   0  0
   18.6840   -9.4530    0.0000 C   0  0
   18.0010   -8.9900    0.0000 C   0  0
   17.2590   -9.3500    0.0000 C   0  0
   16.5760   -8.8870    0.0000 C   0  0
   16.6360   -8.0640    0.0000 C   0  0
   15.9530   -7.6020    0.0000 C   0  0
   16.0120   -6.7790    0.0000 C   0  0
   16.7540   -6.4190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09111

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15784

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   29.8460   -8.0290    0.0000 C   0  0
   29.8460   -8.8540    0.0000 C   0  0  1  0  0  0
   29.1310   -9.2660    0.0000 C   0  0
   30.5600   -7.6160    0.0000 O   0  0
   28.4170   -8.8540    0.0000 O   0  0
   30.5600   -9.2660    0.0000 O   0  0
   30.5600   -6.7920    0.0000 P   0  0
   29.7350   -6.7920    0.0000 O   0  0
   31.3850   -6.7920    0.0000 O   0  0
   30.5600   -5.9660    0.0000 O   0  0
   31.2750   -5.5540    0.0000 C   0  0
   31.2750   -4.7290    0.0000 C   0  0
   31.9890   -4.3160    0.0000 N   0  0
   25.5590  -13.8040    0.0000 C   0  0
   25.5590  -12.9790    0.0000 C   0  0
   24.8440  -12.5660    0.0000 C   0  0
   24.8440  -11.7420    0.0000 C   0  0
   24.1300  -11.3290    0.0000 C   0  0
   23.4150  -11.7420    0.0000 C   0  0
   22.7010  -11.3290    0.0000 C   0  0
   22.7010  -10.5040    0.0000 C   0  0
   21.9860  -10.0920    0.0000 C   0  0
   21.9860   -9.2660    0.0000 C   0  0
   22.7010   -8.8540    0.0000 C   0  0
   23.4150   -9.2660    0.0000 C   0  0
   24.1300   -8.8540    0.0000 C   0  0
   24.8440   -9.2660    0.0000 C   0  0
   25.5590   -8.8540    0.0000 C   0  0
   26.2730   -9.2660    0.0000 C   0  0
   26.9880   -8.8540    0.0000 C   0  0
   27.7020   -9.2660    0.0000 C   0  0
   27.7020  -10.0920    0.0000 O   0  0
   47.7080   -9.2660    0.0000 C   0  0
   46.9930   -8.8540    0.0000 C   0  0
   46.2780   -9.2660    0.0000 C   0  0
   45.5640   -8.8540    0.0000 C   0  0
   44.8500   -9.2660    0.0000 C   0  0
   44.1350   -8.8540    0.0000 C   0  0
   43.4210   -9.2660    0.0000 C   0  0
   42.7060   -8.8540    0.0000 C   0  0
   41.9920   -9.2660    0.0000 C   0  0
   41.2770   -8.8540    0.0000 C   0  0
   40.5630   -9.2660    0.0000 C   0  0
   39.8480   -8.8540    0.0000 C   0  0
   39.1340   -9.2660    0.0000 C   0  0
   38.4190   -8.8540    0.0000 C   0  0
   37.7050   -9.2660    0.0000 C   0  0
   36.9900   -8.8540    0.0000 C   0  0
   36.2760   -9.2660    0.0000 C   0  0
   35.5610   -8.8540    0.0000 C   0  0
   34.8470   -9.2660    0.0000 C   0  0
   34.1320   -8.8540    0.0000 C   0  0
   33.4180   -9.2660    0.0000 C   0  0
   32.7040   -8.8540    0.0000 C   0  0
   31.9890   -9.2660    0.0000 C   0  0
   31.2750   -8.8540    0.0000 C   0  0
   31.2750   -8.0290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/24:0)

> <Source_Id>
HMDB09112

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15785

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.7800   -1.7710    0.0000 C   0  0
   27.7800   -0.9460    0.0000 C   0  0  1  0  0  0
   27.0650   -0.5340    0.0000 C   0  0
   27.0650   -2.1840    0.0000 O   0  0
   26.3510   -0.9460    0.0000 O   0  0
   28.4940   -0.5340    0.0000 O   0  0
   27.0650   -3.0090    0.0000 P   0  0
   27.8900   -3.0090    0.0000 O   0  0
   26.2400   -3.0090    0.0000 O   0  0
   27.0650   -3.8340    0.0000 O   0  0
   26.3510   -4.2460    0.0000 C   0  0
   26.3510   -5.0710    0.0000 C   0  0
   25.6360   -5.4840    0.0000 N   0  0
   22.0640   -3.4210    0.0000 C   0  0
   21.3500   -3.0090    0.0000 C   0  0
   20.6350   -3.4210    0.0000 C   0  0
   19.9210   -3.0090    0.0000 C   0  0
   19.2060   -3.4210    0.0000 C   0  0
   18.4920   -3.0090    0.0000 C   0  0
   18.4920   -2.1840    0.0000 C   0  0
   19.2060   -1.7710    0.0000 C   0  0
   19.2060   -0.9460    0.0000 C   0  0
   19.9210   -0.5340    0.0000 C   0  0
   20.6350   -0.9460    0.0000 C   0  0
   21.3500   -0.5340    0.0000 C   0  0
   22.0640   -0.9460    0.0000 C   0  0
   22.7790   -0.5340    0.0000 C   0  0
   23.4930   -0.9460    0.0000 C   0  0
   24.2080   -0.5340    0.0000 C   0  0
   24.9220   -0.9460    0.0000 C   0  0
   25.6360   -0.5340    0.0000 C   0  0
   25.6360    0.2910    0.0000 O   0  0
   37.0680    4.4160    0.0000 C   0  0
   37.7820    4.0040    0.0000 C   0  0
   37.7820    3.1790    0.0000 C   0  0
   38.4970    2.7660    0.0000 C   0  0
   38.4970    1.9410    0.0000 C   0  0
   39.2110    1.5290    0.0000 C   0  0
   39.2110    0.7040    0.0000 C   0  0
   39.9260    0.2910    0.0000 C   0  0
   39.9260   -0.5340    0.0000 C   0  0
   39.2110   -0.9460    0.0000 C   0  0
   38.4970   -0.5340    0.0000 C   0  0
   37.7820   -0.9460    0.0000 C   0  0
   37.0680   -0.5340    0.0000 C   0  0
   36.3540   -0.9460    0.0000 C   0  0
   35.6390   -0.5340    0.0000 C   0  0
   34.9250   -0.9460    0.0000 C   0  0
   34.2100   -0.5340    0.0000 C   0  0
   33.4960   -0.9460    0.0000 C   0  0
   32.7810   -0.5340    0.0000 C   0  0
   32.0670   -0.9460    0.0000 C   0  0
   31.3520   -0.5340    0.0000 C   0  0
   30.6380   -0.9460    0.0000 C   0  0
   29.9230   -0.5340    0.0000 C   0  0
   29.2090   -0.9460    0.0000 C   0  0
   29.2090   -1.7710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/24:1(15Z))

> <Source_Id>
HMDB09113

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15786

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.7240   -4.9260    0.0000 C   0  0
   16.9820   -5.2860    0.0000 C   0  0  1  0  0  0
   16.2990   -4.8230    0.0000 C   0  0
   18.4070   -5.3890    0.0000 O   0  0
   15.5570   -5.1830    0.0000 O   0  0
   16.9220   -6.1090    0.0000 O   0  0
   19.1490   -5.0290    0.0000 P   0  0
   19.5090   -5.7710    0.0000 O   0  0
   18.7890   -4.2860    0.0000 O   0  0
   19.8920   -4.6690    0.0000 O   0  0
   20.5750   -5.1320    0.0000 C   0  0
   21.3170   -4.7720    0.0000 C   0  0
   22.0000   -5.2340    0.0000 N   0  0
   11.1030   -7.3430    0.0000 C   0  0
   10.4200   -6.8800    0.0000 C   0  0
    9.6780   -7.2400    0.0000 C   0  0
    8.9950   -6.7770    0.0000 C   0  0
    8.2520   -7.1370    0.0000 C   0  0
    7.5690   -6.6740    0.0000 C   0  0
    7.6290   -5.8520    0.0000 C   0  0
    8.3710   -5.4920    0.0000 C   0  0
    8.4300   -4.6690    0.0000 C   0  0
    9.1730   -4.3090    0.0000 C   0  0
    9.8560   -4.7720    0.0000 C   0  0
   10.5980   -4.4120    0.0000 C   0  0
   11.2810   -4.8740    0.0000 C   0  0
   12.0230   -4.5140    0.0000 C   0  0
   12.7060   -4.9770    0.0000 C   0  0
   13.4480   -4.6170    0.0000 C   0  0
   14.1310   -5.0800    0.0000 C   0  0
   14.8740   -4.7200    0.0000 C   0  0
   14.9330   -3.8970    0.0000 O   0  0
   16.1800   -6.4690    0.0000 C   0  0
   16.1210   -7.2920    0.0000 C   0  0
   16.8040   -7.7540    0.0000 C   0  0
   16.7440   -8.5770    0.0000 C   0  0
   17.4270   -9.0400    0.0000 C   0  0
   17.3680   -9.8630    0.0000 C   0  0
   18.0510  -10.3260    0.0000 C   0  0
   17.9910  -11.1490    0.0000 C   0  0
   18.6740  -11.6120    0.0000 C   0  0
   18.6150  -12.4340    0.0000 C   0  0
   19.2980  -12.8970    0.0000 C   0  0
   19.2380  -13.7200    0.0000 C   0  0
   19.9210  -14.1830    0.0000 C   0  0
   19.8620  -15.0060    0.0000 C   0  0
   20.5450  -15.4690    0.0000 C   0  0
   20.4860  -16.2920    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/dm16:0)

> <Source_Id>
HMDB09114

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15787

> <Molecular_Formula>
C39H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.520291

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.9970   -4.7640    0.0000 C   0  0
   16.2540   -5.1240    0.0000 C   0  0  1  0  0  0
   15.5720   -4.6610    0.0000 C   0  0
   17.6800   -5.2270    0.0000 O   0  0
   14.8290   -5.0210    0.0000 O   0  0
   16.1950   -5.9470    0.0000 O   0  0
   18.4220   -4.8670    0.0000 P   0  0
   18.7820   -5.6090    0.0000 O   0  0
   18.0620   -4.1240    0.0000 O   0  0
   19.1640   -4.5070    0.0000 O   0  0
   19.8470   -4.9700    0.0000 C   0  0
   20.5900   -4.6100    0.0000 C   0  0
   21.2720   -5.0720    0.0000 N   0  0
   10.3750   -7.1810    0.0000 C   0  0
    9.6920   -6.7180    0.0000 C   0  0
    8.9500   -7.0780    0.0000 C   0  0
    8.2670   -6.6150    0.0000 C   0  0
    7.5250   -6.9750    0.0000 C   0  0
    6.8420   -6.5120    0.0000 C   0  0
    6.9010   -5.6900    0.0000 C   0  0
    7.6440   -5.3300    0.0000 C   0  0
    7.7030   -4.5070    0.0000 C   0  0
    8.4450   -4.1470    0.0000 C   0  0
    9.1280   -4.6100    0.0000 C   0  0
    9.8700   -4.2500    0.0000 C   0  0
   10.5540   -4.7120    0.0000 C   0  0
   11.2960   -4.3520    0.0000 C   0  0
   11.9790   -4.8150    0.0000 C   0  0
   12.7210   -4.4550    0.0000 C   0  0
   13.4040   -4.9180    0.0000 C   0  0
   14.1460   -4.5580    0.0000 C   0  0
   14.2060   -3.7350    0.0000 O   0  0
   15.4530   -6.3070    0.0000 C   0  0
   15.3930   -7.1300    0.0000 C   0  0
   16.0760   -7.5920    0.0000 C   0  0
   16.0170   -8.4150    0.0000 C   0  0
   16.7000   -8.8780    0.0000 C   0  0
   16.6400   -9.7010    0.0000 C   0  0
   17.3230  -10.1640    0.0000 C   0  0
   17.2640  -10.9870    0.0000 C   0  0
   17.9470  -11.4500    0.0000 C   0  0
   17.8880  -12.2720    0.0000 C   0  0
   18.5700  -12.7350    0.0000 C   0  0
   18.5110  -13.5580    0.0000 C   0  0
   19.1940  -14.0210    0.0000 C   0  0
   19.1350  -14.8440    0.0000 C   0  0
   19.8180  -15.3070    0.0000 C   0  0
   19.7580  -16.1300    0.0000 C   0  0
   20.4410  -16.5920    0.0000 C   0  0
   20.3820  -17.4150    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/dm18:0)

> <Source_Id>
HMDB09115

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15788

> <Molecular_Formula>
C41H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.551591

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.5060   -6.0590    0.0000 C   0  0
   16.7640   -6.4190    0.0000 C   0  0  1  0  0  0
   16.0810   -5.9560    0.0000 C   0  0
   18.1890   -6.5220    0.0000 O   0  0
   15.3390   -6.3160    0.0000 O   0  0
   16.7050   -7.2420    0.0000 O   0  0
   18.9320   -6.1620    0.0000 P   0  0
   19.2920   -6.9040    0.0000 O   0  0
   18.5720   -5.4190    0.0000 O   0  0
   19.6740   -5.8020    0.0000 O   0  0
   20.3570   -6.2640    0.0000 C   0  0
   21.0990   -5.9040    0.0000 C   0  0
   21.7820   -6.3670    0.0000 N   0  0
   10.8850   -8.4760    0.0000 C   0  0
   10.2020   -8.0130    0.0000 C   0  0
    9.4600   -8.3730    0.0000 C   0  0
    8.7770   -7.9100    0.0000 C   0  0
    8.0340   -8.2700    0.0000 C   0  0
    7.3520   -7.8070    0.0000 C   0  0
    7.4110   -6.9840    0.0000 C   0  0
    8.1530   -6.6240    0.0000 C   0  0
    8.2130   -5.8020    0.0000 C   0  0
    8.9550   -5.4420    0.0000 C   0  0
    9.6380   -5.9040    0.0000 C   0  0
   10.3800   -5.5440    0.0000 C   0  0
   11.0630   -6.0070    0.0000 C   0  0
   11.8050   -5.6470    0.0000 C   0  0
   12.4880   -6.1100    0.0000 C   0  0
   13.2310   -5.7500    0.0000 C   0  0
   13.9140   -6.2130    0.0000 C   0  0
   14.6560   -5.8530    0.0000 C   0  0
   14.7150   -5.0300    0.0000 O   0  0
   15.9620   -7.6020    0.0000 C   0  0
   15.9030   -8.4240    0.0000 C   0  0
   16.5860   -8.8870    0.0000 C   0  0
   17.3280   -8.5270    0.0000 C   0  0
   18.0110   -8.9900    0.0000 C   0  0
   18.7530   -8.6300    0.0000 C   0  0
   19.4360   -9.0930    0.0000 C   0  0
   20.1790   -8.7330    0.0000 C   0  0
   20.8620   -9.1960    0.0000 C   0  0
   21.6040   -8.8360    0.0000 C   0  0
   22.2870   -9.2990    0.0000 C   0  0
   22.2270  -10.1220    0.0000 C   0  0
   21.4850  -10.4820    0.0000 C   0  0
   20.8020  -10.0190    0.0000 C   0  0
   20.0600  -10.3790    0.0000 C   0  0
   19.3770   -9.9160    0.0000 C   0  0
   18.6350  -10.2760    0.0000 C   0  0
   17.9520   -9.8130    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/dm18:1(11Z))

> <Source_Id>
HMDB09116

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15789

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.8700   -5.7930    0.0000 C   0  0
   17.1280   -6.1530    0.0000 C   0  0  1  0  0  0
   16.4450   -5.6900    0.0000 C   0  0
   18.5530   -6.2550    0.0000 O   0  0
   15.7030   -6.0500    0.0000 O   0  0
   17.0680   -6.9750    0.0000 O   0  0
   19.2960   -5.8950    0.0000 P   0  0
   19.6560   -6.6380    0.0000 O   0  0
   18.9360   -5.1530    0.0000 O   0  0
   20.0380   -5.5350    0.0000 O   0  0
   20.7210   -5.9980    0.0000 C   0  0
   21.4630   -5.6380    0.0000 C   0  0
   22.1460   -6.1010    0.0000 N   0  0
   11.2490   -8.2100    0.0000 C   0  0
   10.5660   -7.7470    0.0000 C   0  0
    9.8240   -8.1070    0.0000 C   0  0
    9.1410   -7.6440    0.0000 C   0  0
    8.3980   -8.0040    0.0000 C   0  0
    7.7150   -7.5410    0.0000 C   0  0
    7.7750   -6.7180    0.0000 C   0  0
    8.5170   -6.3580    0.0000 C   0  0
    8.5760   -5.5350    0.0000 C   0  0
    9.3190   -5.1750    0.0000 C   0  0
   10.0020   -5.6380    0.0000 C   0  0
   10.7440   -5.2780    0.0000 C   0  0
   11.4270   -5.7410    0.0000 C   0  0
   12.1690   -5.3810    0.0000 C   0  0
   12.8520   -5.8440    0.0000 C   0  0
   13.5940   -5.4840    0.0000 C   0  0
   14.2780   -5.9470    0.0000 C   0  0
   15.0200   -5.5870    0.0000 C   0  0
   15.0790   -4.7640    0.0000 O   0  0
   16.3260   -7.3350    0.0000 C   0  0
   16.2670   -8.1580    0.0000 C   0  0
   16.9500   -8.6210    0.0000 C   0  0
   17.6920   -8.2610    0.0000 C   0  0
   18.3750   -8.7240    0.0000 C   0  0
   19.1170   -8.3640    0.0000 C   0  0
   19.8000   -8.8270    0.0000 C   0  0
   20.5430   -8.4670    0.0000 C   0  0
   21.2260   -8.9300    0.0000 C   0  0
   21.1660   -9.7530    0.0000 C   0  0
   20.4240  -10.1130    0.0000 C   0  0
   19.7410   -9.6500    0.0000 C   0  0
   18.9990  -10.0100    0.0000 C   0  0
   18.3160   -9.5470    0.0000 C   0  0
   17.5730   -9.9070    0.0000 C   0  0
   16.8900   -9.4440    0.0000 C   0  0
   16.1480   -9.8040    0.0000 C   0  0
   15.4650   -9.3410    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:2(9Z,12Z)/dm18:1(9Z))

> <Source_Id>
HMDB09117

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:2(9Z,12Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15790

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   24.1430   -5.2920    0.0000 C   0  0
   24.1430   -6.1170    0.0000 C   0  0  1  0  0  0
   23.4280   -6.5290    0.0000 C   0  0
   24.8570   -4.8790    0.0000 O   0  0
   22.7140   -6.1170    0.0000 O   0  0
   24.8570   -6.5290    0.0000 O   0  0
   24.8570   -4.0540    0.0000 P   0  0
   24.0320   -4.0540    0.0000 O   0  0
   25.6820   -4.0540    0.0000 O   0  0
   24.8570   -3.2290    0.0000 O   0  0
   25.5720   -2.8170    0.0000 C   0  0
   25.5720   -1.9920    0.0000 C   0  0
   26.2860   -1.5790    0.0000 N   0  0
   20.5700   -7.3540    0.0000 C   0  0
   19.8560   -7.7670    0.0000 C   0  0
   19.8560   -8.5920    0.0000 C   0  0
   19.1410   -9.0040    0.0000 C   0  0
   19.1410   -9.8290    0.0000 C   0  0
   18.4270  -10.2420    0.0000 C   0  0
   17.7120   -9.8290    0.0000 C   0  0
   17.7120   -9.0040    0.0000 C   0  0
   16.9980   -8.5920    0.0000 C   0  0
   16.9980   -7.7670    0.0000 C   0  0
   17.7120   -7.3540    0.0000 C   0  0
   17.7120   -6.5290    0.0000 C   0  0
   18.4270   -6.1170    0.0000 C   0  0
   19.1410   -6.5290    0.0000 C   0  0
   19.8560   -6.1170    0.0000 C   0  0
   20.5700   -6.5290    0.0000 C   0  0
   21.2850   -6.1170    0.0000 C   0  0
   21.9990   -6.5290    0.0000 C   0  0
   21.9990   -7.3540    0.0000 O   0  0
   34.8600   -6.5290    0.0000 C   0  0
   34.1450   -6.1170    0.0000 C   0  0
   33.4310   -6.5290    0.0000 C   0  0
   32.7160   -6.1170    0.0000 C   0  0
   32.0020   -6.5290    0.0000 C   0  0
   31.2870   -6.1170    0.0000 C   0  0
   30.5730   -6.5290    0.0000 C   0  0
   29.8580   -6.1170    0.0000 C   0  0
   29.1440   -6.5290    0.0000 C   0  0
   28.4290   -6.1170    0.0000 C   0  0
   27.7150   -6.5290    0.0000 C   0  0
   27.0000   -6.1170    0.0000 C   0  0
   26.2860   -6.5290    0.0000 C   0  0
   25.5720   -6.1170    0.0000 C   0  0
   25.5720   -5.2920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/14:0)

> <Source_Id>
HMDB09118

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15791

> <Molecular_Formula>
C37H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   25.2180   -2.5700    0.0000 C   0  0
   25.2180   -1.7450    0.0000 C   0  0  1  0  0  0
   24.5040   -1.3320    0.0000 C   0  0
   24.5040   -2.9820    0.0000 O   0  0
   23.7890   -1.7450    0.0000 O   0  0
   25.9320   -1.3320    0.0000 O   0  0
   24.5040   -3.8070    0.0000 P   0  0
   23.6780   -3.8070    0.0000 O   0  0
   25.3280   -3.8070    0.0000 O   0  0
   24.5040   -4.6320    0.0000 O   0  0
   23.7890   -5.0450    0.0000 C   0  0
   23.7890   -5.8700    0.0000 C   0  0
   23.0750   -6.2820    0.0000 N   0  0
   23.0750    1.9680    0.0000 C   0  0
   22.3600    2.3800    0.0000 C   0  0
   21.6460    1.9680    0.0000 C   0  0
   20.9310    2.3800    0.0000 C   0  0
   20.2170    1.9680    0.0000 C   0  0
   19.5020    2.3800    0.0000 C   0  0
   18.7880    1.9680    0.0000 C   0  0
   18.7880    1.1430    0.0000 C   0  0
   18.0730    0.7300    0.0000 C   0  0
   18.0730   -0.0950    0.0000 C   0  0
   18.7880   -0.5070    0.0000 C   0  0
   18.7880   -1.3320    0.0000 C   0  0
   19.5020   -1.7450    0.0000 C   0  0
   20.2170   -1.3320    0.0000 C   0  0
   20.9310   -1.7450    0.0000 C   0  0
   21.6460   -1.3320    0.0000 C   0  0
   22.3600   -1.7450    0.0000 C   0  0
   23.0750   -1.3320    0.0000 C   0  0
   23.0750   -0.5070    0.0000 O   0  0
   35.2210   -0.0950    0.0000 C   0  0
   34.5060   -0.5070    0.0000 C   0  0
   33.7920   -0.0950    0.0000 C   0  0
   33.0770   -0.5070    0.0000 C   0  0
   32.3630   -0.0950    0.0000 C   0  0
   31.6480   -0.5070    0.0000 C   0  0
   31.6480   -1.3320    0.0000 C   0  0
   30.9340   -1.7450    0.0000 C   0  0
   30.2190   -1.3320    0.0000 C   0  0
   29.5050   -1.7450    0.0000 C   0  0
   28.7900   -1.3320    0.0000 C   0  0
   28.0760   -1.7450    0.0000 C   0  0
   27.3610   -1.3320    0.0000 C   0  0
   26.6470   -1.7450    0.0000 C   0  0
   26.6470   -2.5700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/14:1(9Z))

> <Source_Id>
HMDB09119

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15792

> <Molecular_Formula>
C37H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.452606

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.4560   -3.7540    0.0000 C   0  0
   26.4560   -2.9290    0.0000 C   0  0  1  0  0  0
   25.7410   -2.5170    0.0000 C   0  0
   25.7410   -4.1670    0.0000 O   0  0
   25.0270   -2.9290    0.0000 O   0  0
   27.1700   -2.5170    0.0000 O   0  0
   25.7410   -4.9920    0.0000 P   0  0
   26.5660   -4.9920    0.0000 O   0  0
   24.9160   -4.9920    0.0000 O   0  0
   25.7410   -5.8170    0.0000 O   0  0
   25.0270   -6.2290    0.0000 C   0  0
   25.0270   -7.0540    0.0000 C   0  0
   24.3120   -7.4670    0.0000 N   0  0
   21.4540   -9.1170    0.0000 C   0  0
   22.1690   -8.7040    0.0000 C   0  0
   22.1690   -7.8790    0.0000 C   0  0
   22.8830   -7.4670    0.0000 C   0  0
   22.8830   -6.6420    0.0000 C   0  0
   23.5980   -6.2290    0.0000 C   0  0
   23.5980   -5.4040    0.0000 C   0  0
   22.8830   -4.9920    0.0000 C   0  0
   22.1690   -5.4040    0.0000 C   0  0
   21.4540   -4.9920    0.0000 C   0  0
   21.4540   -4.1670    0.0000 C   0  0
   20.7400   -3.7540    0.0000 C   0  0
   20.7400   -2.9290    0.0000 C   0  0
   21.4540   -2.5170    0.0000 C   0  0
   22.1690   -2.9290    0.0000 C   0  0
   22.8830   -2.5170    0.0000 C   0  0
   23.5980   -2.9290    0.0000 C   0  0
   24.3120   -2.5170    0.0000 C   0  0
   24.3120   -1.6920    0.0000 O   0  0
   37.8870   -2.9290    0.0000 C   0  0
   37.1730   -2.5170    0.0000 C   0  0
   36.4580   -2.9290    0.0000 C   0  0
   35.7440   -2.5170    0.0000 C   0  0
   35.0290   -2.9290    0.0000 C   0  0
   34.3150   -2.5170    0.0000 C   0  0
   33.6000   -2.9290    0.0000 C   0  0
   32.8860   -2.5170    0.0000 C   0  0
   32.1720   -2.9290    0.0000 C   0  0
   31.4570   -2.5170    0.0000 C   0  0
   30.7430   -2.9290    0.0000 C   0  0
   30.0280   -2.5170    0.0000 C   0  0
   29.3140   -2.9290    0.0000 C   0  0
   28.5990   -2.5170    0.0000 C   0  0
   27.8850   -2.9290    0.0000 C   0  0
   27.8850   -3.7540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/15:0)

> <Source_Id>
HMDB09120

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15793

> <Molecular_Formula>
C38H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   24.2640   -5.5580    0.0000 C   0  0
   24.2640   -6.3830    0.0000 C   0  0  1  0  0  0
   23.5490   -6.7960    0.0000 C   0  0
   24.9780   -5.1460    0.0000 O   0  0
   22.8350   -6.3830    0.0000 O   0  0
   24.9780   -6.7960    0.0000 O   0  0
   24.9780   -4.3210    0.0000 P   0  0
   24.1530   -4.3210    0.0000 O   0  0
   25.8030   -4.3210    0.0000 O   0  0
   24.9780   -3.4960    0.0000 O   0  0
   25.6920   -3.0830    0.0000 C   0  0
   25.6920   -2.2580    0.0000 C   0  0
   26.4070   -1.8460    0.0000 N   0  0
   20.6910   -7.6210    0.0000 C   0  0
   19.9770   -8.0330    0.0000 C   0  0
   19.9770   -8.8580    0.0000 C   0  0
   19.2620   -9.2710    0.0000 C   0  0
   19.2620  -10.0960    0.0000 C   0  0
   18.5480  -10.5080    0.0000 C   0  0
   17.8330  -10.0960    0.0000 C   0  0
   17.8330   -9.2710    0.0000 C   0  0
   17.1190   -8.8580    0.0000 C   0  0
   17.1190   -8.0330    0.0000 C   0  0
   17.8330   -7.6210    0.0000 C   0  0
   17.8330   -6.7960    0.0000 C   0  0
   18.5480   -6.3830    0.0000 C   0  0
   19.2620   -6.7960    0.0000 C   0  0
   19.9770   -6.3830    0.0000 C   0  0
   20.6910   -6.7960    0.0000 C   0  0
   21.4060   -6.3830    0.0000 C   0  0
   22.1200   -6.7960    0.0000 C   0  0
   22.1200   -7.6210    0.0000 O   0  0
   36.4100   -6.7960    0.0000 C   0  0
   35.6950   -6.3830    0.0000 C   0  0
   34.9810   -6.7960    0.0000 C   0  0
   34.2660   -6.3830    0.0000 C   0  0
   33.5520   -6.7960    0.0000 C   0  0
   32.8370   -6.3830    0.0000 C   0  0
   32.1230   -6.7960    0.0000 C   0  0
   31.4080   -6.3830    0.0000 C   0  0
   30.6940   -6.7960    0.0000 C   0  0
   29.9790   -6.3830    0.0000 C   0  0
   29.2650   -6.7960    0.0000 C   0  0
   28.5500   -6.3830    0.0000 C   0  0
   27.8360   -6.7960    0.0000 C   0  0
   27.1220   -6.3830    0.0000 C   0  0
   26.4070   -6.7960    0.0000 C   0  0
   25.6920   -6.3830    0.0000 C   0  0
   25.6920   -5.5580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/16:0)

> <Source_Id>
HMDB09121

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15794

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   25.3580   -2.3710    0.0000 C   0  0
   25.3580   -1.5460    0.0000 C   0  0  1  0  0  0
   24.6430   -1.1330    0.0000 C   0  0
   24.6430   -2.7830    0.0000 O   0  0
   23.9290   -1.5460    0.0000 O   0  0
   26.0720   -1.1330    0.0000 O   0  0
   24.6430   -3.6080    0.0000 P   0  0
   23.8180   -3.6080    0.0000 O   0  0
   25.4680   -3.6080    0.0000 O   0  0
   24.6430   -4.4330    0.0000 O   0  0
   23.9290   -4.8460    0.0000 C   0  0
   23.9290   -5.6710    0.0000 C   0  0
   23.2140   -6.0830    0.0000 N   0  0
   23.2140    2.1670    0.0000 C   0  0
   22.5000    2.5790    0.0000 C   0  0
   21.7850    2.1670    0.0000 C   0  0
   21.0710    2.5790    0.0000 C   0  0
   20.3560    2.1670    0.0000 C   0  0
   19.6420    2.5790    0.0000 C   0  0
   18.9270    2.1670    0.0000 C   0  0
   18.9270    1.3420    0.0000 C   0  0
   18.2130    0.9290    0.0000 C   0  0
   18.2130    0.1040    0.0000 C   0  0
   18.9270   -0.3080    0.0000 C   0  0
   18.9270   -1.1330    0.0000 C   0  0
   19.6420   -1.5460    0.0000 C   0  0
   20.3560   -1.1330    0.0000 C   0  0
   21.0710   -1.5460    0.0000 C   0  0
   21.7850   -1.1330    0.0000 C   0  0
   22.5000   -1.5460    0.0000 C   0  0
   23.2140   -1.1330    0.0000 C   0  0
   23.2140   -0.3080    0.0000 O   0  0
   36.7890    0.1040    0.0000 C   0  0
   36.0750   -0.3080    0.0000 C   0  0
   35.3600    0.1040    0.0000 C   0  0
   34.6460   -0.3080    0.0000 C   0  0
   33.9310    0.1040    0.0000 C   0  0
   33.2170   -0.3080    0.0000 C   0  0
   33.2170   -1.1330    0.0000 C   0  0
   32.5020   -1.5460    0.0000 C   0  0
   31.7880   -1.1330    0.0000 C   0  0
   31.0730   -1.5460    0.0000 C   0  0
   30.3590   -1.1330    0.0000 C   0  0
   29.6440   -1.5460    0.0000 C   0  0
   28.9300   -1.1330    0.0000 C   0  0
   28.2150   -1.5460    0.0000 C   0  0
   27.5010   -1.1330    0.0000 C   0  0
   26.7860   -1.5460    0.0000 C   0  0
   26.7860   -2.3710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB09122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15795

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.3680   -5.8320    0.0000 C   0  0
   24.3680   -6.6570    0.0000 C   0  0  1  0  0  0
   23.6530   -7.0700    0.0000 C   0  0
   25.0820   -5.4200    0.0000 O   0  0
   22.9390   -6.6570    0.0000 O   0  0
   25.0820   -7.0700    0.0000 O   0  0
   25.0820   -4.5950    0.0000 P   0  0
   24.2570   -4.5950    0.0000 O   0  0
   25.9070   -4.5950    0.0000 O   0  0
   25.0820   -3.7700    0.0000 O   0  0
   25.7970   -3.3570    0.0000 C   0  0
   25.7970   -2.5320    0.0000 C   0  0
   26.5110   -2.1200    0.0000 N   0  0
   20.7960   -7.8950    0.0000 C   0  0
   20.0810   -8.3070    0.0000 C   0  0
   20.0810   -9.1320    0.0000 C   0  0
   19.3670   -9.5450    0.0000 C   0  0
   19.3670  -10.3700    0.0000 C   0  0
   18.6520  -10.7820    0.0000 C   0  0
   17.9380  -10.3700    0.0000 C   0  0
   17.9380   -9.5450    0.0000 C   0  0
   17.2230   -9.1320    0.0000 C   0  0
   17.2230   -8.3070    0.0000 C   0  0
   17.9380   -7.8950    0.0000 C   0  0
   17.9380   -7.0700    0.0000 C   0  0
   18.6520   -6.6570    0.0000 C   0  0
   19.3670   -7.0700    0.0000 C   0  0
   20.0810   -6.6570    0.0000 C   0  0
   20.7960   -7.0700    0.0000 C   0  0
   21.5100   -6.6570    0.0000 C   0  0
   22.2240   -7.0700    0.0000 C   0  0
   22.2240   -7.8950    0.0000 O   0  0
   37.9430   -7.0700    0.0000 C   0  0
   37.2280   -6.6570    0.0000 C   0  0
   36.5140   -7.0700    0.0000 C   0  0
   35.7990   -6.6570    0.0000 C   0  0
   35.0850   -7.0700    0.0000 C   0  0
   34.3700   -6.6570    0.0000 C   0  0
   33.6560   -7.0700    0.0000 C   0  0
   32.9420   -6.6570    0.0000 C   0  0
   32.2270   -7.0700    0.0000 C   0  0
   31.5130   -6.6570    0.0000 C   0  0
   30.7980   -7.0700    0.0000 C   0  0
   30.0840   -6.6570    0.0000 C   0  0
   29.3690   -7.0700    0.0000 C   0  0
   28.6550   -6.6570    0.0000 C   0  0
   27.9400   -7.0700    0.0000 C   0  0
   27.2260   -6.6570    0.0000 C   0  0
   26.5110   -7.0700    0.0000 C   0  0
   25.7970   -6.6570    0.0000 C   0  0
   25.7970   -5.8320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:0)

> <Source_Id>
HMDB09123

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15796

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.2890   -2.2140    0.0000 C   0  0
   25.2890   -1.3890    0.0000 C   0  0  1  0  0  0
   24.5740   -0.9770    0.0000 C   0  0
   24.5740   -2.6270    0.0000 O   0  0
   23.8600   -1.3890    0.0000 O   0  0
   26.0030   -0.9770    0.0000 O   0  0
   24.5740   -3.4520    0.0000 P   0  0
   23.7490   -3.4520    0.0000 O   0  0
   25.3990   -3.4520    0.0000 O   0  0
   24.5740   -4.2770    0.0000 O   0  0
   23.8600   -4.6890    0.0000 C   0  0
   23.8600   -5.5140    0.0000 C   0  0
   23.1450   -5.9270    0.0000 N   0  0
   18.8580    4.7980    0.0000 C   0  0
   18.8580    3.9730    0.0000 C   0  0
   19.5730    3.5610    0.0000 C   0  0
   19.5730    2.7360    0.0000 C   0  0
   20.2870    2.3230    0.0000 C   0  0
   20.2870    1.4980    0.0000 C   0  0
   19.5730    1.0860    0.0000 C   0  0
   18.8580    1.4980    0.0000 C   0  0
   18.1440    1.0860    0.0000 C   0  0
   18.1440    0.2610    0.0000 C   0  0
   18.8580   -0.1520    0.0000 C   0  0
   18.8580   -0.9770    0.0000 C   0  0
   19.5730   -1.3890    0.0000 C   0  0
   20.2870   -0.9770    0.0000 C   0  0
   21.0020   -1.3890    0.0000 C   0  0
   21.7160   -0.9770    0.0000 C   0  0
   22.4310   -1.3890    0.0000 C   0  0
   23.1450   -0.9770    0.0000 C   0  0
   23.1450   -0.1520    0.0000 O   0  0
   38.1490    0.2610    0.0000 C   0  0
   37.4350   -0.1520    0.0000 C   0  0
   36.7200    0.2610    0.0000 C   0  0
   36.0060   -0.1520    0.0000 C   0  0
   35.2910    0.2610    0.0000 C   0  0
   34.5770   -0.1520    0.0000 C   0  0
   34.5770   -0.9770    0.0000 C   0  0
   33.8620   -1.3890    0.0000 C   0  0
   33.1480   -0.9770    0.0000 C   0  0
   32.4330   -1.3890    0.0000 C   0  0
   31.7190   -0.9770    0.0000 C   0  0
   31.0040   -1.3890    0.0000 C   0  0
   30.2900   -0.9770    0.0000 C   0  0
   29.5760   -1.3890    0.0000 C   0  0
   28.8610   -0.9770    0.0000 C   0  0
   28.1460   -1.3890    0.0000 C   0  0
   27.4320   -0.9770    0.0000 C   0  0
   26.7180   -1.3890    0.0000 C   0  0
   26.7180   -2.2140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB09124

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15797

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.2410   -2.1870    0.0000 C   0  0
   25.2410   -1.3620    0.0000 C   0  0  1  0  0  0
   24.5270   -0.9490    0.0000 C   0  0
   24.5270   -2.5990    0.0000 O   0  0
   23.8120   -1.3620    0.0000 O   0  0
   25.9560   -0.9490    0.0000 O   0  0
   24.5270   -3.4240    0.0000 P   0  0
   23.7020   -3.4240    0.0000 O   0  0
   25.3520   -3.4240    0.0000 O   0  0
   24.5270   -4.2490    0.0000 O   0  0
   23.8120   -4.6620    0.0000 C   0  0
   23.8120   -5.4870    0.0000 C   0  0
   23.0980   -5.8990    0.0000 N   0  0
   18.8110    4.8260    0.0000 C   0  0
   18.8110    4.0010    0.0000 C   0  0
   19.5250    3.5880    0.0000 C   0  0
   19.5250    2.7630    0.0000 C   0  0
   20.2400    2.3510    0.0000 C   0  0
   20.2400    1.5260    0.0000 C   0  0
   19.5250    1.1130    0.0000 C   0  0
   18.8110    1.5260    0.0000 C   0  0
   18.0960    1.1130    0.0000 C   0  0
   18.0960    0.2880    0.0000 C   0  0
   18.8110   -0.1240    0.0000 C   0  0
   18.8110   -0.9490    0.0000 C   0  0
   19.5250   -1.3620    0.0000 C   0  0
   20.2400   -0.9490    0.0000 C   0  0
   20.9540   -1.3620    0.0000 C   0  0
   21.6690   -0.9490    0.0000 C   0  0
   22.3830   -1.3620    0.0000 C   0  0
   23.0980   -0.9490    0.0000 C   0  0
   23.0980   -0.1240    0.0000 O   0  0
   38.1020    0.2880    0.0000 C   0  0
   37.3870   -0.1240    0.0000 C   0  0
   36.6730    0.2880    0.0000 C   0  0
   35.9580   -0.1240    0.0000 C   0  0
   35.2440    0.2880    0.0000 C   0  0
   34.5290   -0.1240    0.0000 C   0  0
   33.8150    0.2880    0.0000 C   0  0
   33.1000   -0.1240    0.0000 C   0  0
   33.1000   -0.9490    0.0000 C   0  0
   32.3860   -1.3620    0.0000 C   0  0
   31.6710   -0.9490    0.0000 C   0  0
   30.9570   -1.3620    0.0000 C   0  0
   30.2420   -0.9490    0.0000 C   0  0
   29.5280   -1.3620    0.0000 C   0  0
   28.8130   -0.9490    0.0000 C   0  0
   28.0990   -1.3620    0.0000 C   0  0
   27.3840   -0.9490    0.0000 C   0  0
   26.6700   -1.3620    0.0000 C   0  0
   26.6700   -2.1870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB09125

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15798

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.7410   -2.3100    0.0000 C   0  0
   24.7410   -1.4860    0.0000 C   0  0  1  0  0  0
   24.0270   -1.0730    0.0000 C   0  0
   24.0270   -2.7230    0.0000 O   0  0
   23.3120   -1.4860    0.0000 O   0  0
   25.4560   -1.0730    0.0000 O   0  0
   24.0270   -3.5480    0.0000 P   0  0
   23.2020   -3.5480    0.0000 O   0  0
   24.8520   -3.5480    0.0000 O   0  0
   24.0270   -4.3730    0.0000 O   0  0
   23.3120   -4.7860    0.0000 C   0  0
   23.3120   -5.6100    0.0000 C   0  0
   22.5980   -6.0230    0.0000 N   0  0
   18.3110    4.7020    0.0000 C   0  0
   18.3110    3.8770    0.0000 C   0  0
   19.0260    3.4640    0.0000 C   0  0
   19.0260    2.6400    0.0000 C   0  0
   19.7400    2.2270    0.0000 C   0  0
   19.7400    1.4020    0.0000 C   0  0
   19.0260    0.9900    0.0000 C   0  0
   18.3110    1.4020    0.0000 C   0  0
   17.5970    0.9900    0.0000 C   0  0
   17.5970    0.1640    0.0000 C   0  0
   18.3110   -0.2480    0.0000 C   0  0
   18.3110   -1.0730    0.0000 C   0  0
   19.0260   -1.4860    0.0000 C   0  0
   19.7400   -1.0730    0.0000 C   0  0
   20.4540   -1.4860    0.0000 C   0  0
   21.1690   -1.0730    0.0000 C   0  0
   21.8830   -1.4860    0.0000 C   0  0
   22.5980   -1.0730    0.0000 C   0  0
   22.5980   -0.2480    0.0000 O   0  0
   29.7430    1.4020    0.0000 C   0  0
   30.4570    0.9900    0.0000 C   0  0
   31.1720    1.4020    0.0000 C   0  0
   31.8860    0.9900    0.0000 C   0  0
   32.6000    1.4020    0.0000 C   0  0
   33.3150    0.9900    0.0000 C   0  0
   33.3150    0.1640    0.0000 C   0  0
   32.6000   -0.2480    0.0000 C   0  0
   32.6000   -1.0730    0.0000 C   0  0
   31.8860   -1.4860    0.0000 C   0  0
   31.1720   -1.0730    0.0000 C   0  0
   30.4570   -1.4860    0.0000 C   0  0
   29.7430   -1.0730    0.0000 C   0  0
   29.0280   -1.4860    0.0000 C   0  0
   28.3140   -1.0730    0.0000 C   0  0
   27.5990   -1.4860    0.0000 C   0  0
   26.8850   -1.0730    0.0000 C   0  0
   26.1700   -1.4860    0.0000 C   0  0
   26.1700   -2.3100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09126

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15799

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   23.6780   -4.8490    0.0000 C   0  0
   23.6780   -5.6740    0.0000 C   0  0  1  0  0  0
   22.9630   -6.0860    0.0000 C   0  0
   24.3920   -4.4360    0.0000 O   0  0
   22.2490   -5.6740    0.0000 O   0  0
   24.3920   -6.0860    0.0000 O   0  0
   24.3920   -3.6110    0.0000 P   0  0
   23.5670   -3.6110    0.0000 O   0  0
   25.2170   -3.6110    0.0000 O   0  0
   24.3920   -2.7860    0.0000 O   0  0
   25.1070   -2.3740    0.0000 C   0  0
   25.1070   -1.5490    0.0000 C   0  0
   25.8210   -1.1360    0.0000 N   0  0
   20.1050   -6.9110    0.0000 C   0  0
   19.3910   -7.3240    0.0000 C   0  0
   19.3910   -8.1490    0.0000 C   0  0
   18.6760   -8.5610    0.0000 C   0  0
   18.6760   -9.3860    0.0000 C   0  0
   17.9620   -9.7990    0.0000 C   0  0
   17.2480   -9.3860    0.0000 C   0  0
   17.2480   -8.5610    0.0000 C   0  0
   16.5330   -8.1490    0.0000 C   0  0
   16.5330   -7.3240    0.0000 C   0  0
   17.2480   -6.9110    0.0000 C   0  0
   17.2480   -6.0860    0.0000 C   0  0
   17.9620   -5.6740    0.0000 C   0  0
   18.6760   -6.0860    0.0000 C   0  0
   19.3910   -5.6740    0.0000 C   0  0
   20.1050   -6.0860    0.0000 C   0  0
   20.8200   -5.6740    0.0000 C   0  0
   21.5340   -6.0860    0.0000 C   0  0
   21.5340   -6.9110    0.0000 O   0  0
   26.5360   -4.8490    0.0000 C   0  0
   27.2500   -4.4360    0.0000 C   0  0
   27.2500   -3.6110    0.0000 C   0  0
   27.9650   -3.1990    0.0000 C   0  0
   27.9650   -2.3740    0.0000 C   0  0
   28.6790   -1.9610    0.0000 C   0  0
   29.3940   -2.3740    0.0000 C   0  0
   29.3940   -3.1990    0.0000 C   0  0
   30.1080   -3.6110    0.0000 C   0  0
   30.1080   -4.4360    0.0000 C   0  0
   29.3940   -4.8490    0.0000 C   0  0
   29.3940   -5.6740    0.0000 C   0  0
   28.6790   -6.0860    0.0000 C   0  0
   27.9650   -5.6740    0.0000 C   0  0
   27.2500   -6.0860    0.0000 C   0  0
   26.5360   -5.6740    0.0000 C   0  0
   25.8210   -6.0860    0.0000 C   0  0
   25.1070   -5.6740    0.0000 C   0  0
   25.1070   -4.8490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15800

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.7410   -2.2090    0.0000 C   0  0
   24.7410   -1.3840    0.0000 C   0  0  1  0  0  0
   24.0270   -0.9710    0.0000 C   0  0
   24.0270   -2.6210    0.0000 O   0  0
   23.3120   -1.3840    0.0000 O   0  0
   25.4560   -0.9710    0.0000 O   0  0
   24.0270   -3.4460    0.0000 P   0  0
   23.2020   -3.4460    0.0000 O   0  0
   24.8520   -3.4460    0.0000 O   0  0
   24.0270   -4.2710    0.0000 O   0  0
   23.3120   -4.6840    0.0000 C   0  0
   23.3120   -5.5090    0.0000 C   0  0
   22.5980   -5.9210    0.0000 N   0  0
   18.3110    4.8040    0.0000 C   0  0
   18.3110    3.9790    0.0000 C   0  0
   19.0260    3.5660    0.0000 C   0  0
   19.0260    2.7410    0.0000 C   0  0
   19.7400    2.3290    0.0000 C   0  0
   19.7400    1.5040    0.0000 C   0  0
   19.0260    1.0910    0.0000 C   0  0
   18.3110    1.5040    0.0000 C   0  0
   17.5970    1.0910    0.0000 C   0  0
   17.5970    0.2660    0.0000 C   0  0
   18.3110   -0.1460    0.0000 C   0  0
   18.3110   -0.9710    0.0000 C   0  0
   19.0260   -1.3840    0.0000 C   0  0
   19.7400   -0.9710    0.0000 C   0  0
   20.4540   -1.3840    0.0000 C   0  0
   21.1690   -0.9710    0.0000 C   0  0
   21.8830   -1.3840    0.0000 C   0  0
   22.5980   -0.9710    0.0000 C   0  0
   22.5980   -0.1460    0.0000 O   0  0
   30.4570    2.7410    0.0000 C   0  0
   31.1720    2.3290    0.0000 C   0  0
   31.8860    2.7410    0.0000 C   0  0
   32.6000    2.3290    0.0000 C   0  0
   32.6000    1.5040    0.0000 C   0  0
   33.3150    1.0910    0.0000 C   0  0
   33.3150    0.2660    0.0000 C   0  0
   32.6000   -0.1460    0.0000 C   0  0
   32.6000   -0.9710    0.0000 C   0  0
   31.8860   -1.3840    0.0000 C   0  0
   31.1720   -0.9710    0.0000 C   0  0
   30.4570   -1.3840    0.0000 C   0  0
   29.7430   -0.9710    0.0000 C   0  0
   29.0280   -1.3840    0.0000 C   0  0
   28.3140   -0.9710    0.0000 C   0  0
   27.5990   -1.3840    0.0000 C   0  0
   26.8850   -0.9710    0.0000 C   0  0
   26.1700   -1.3840    0.0000 C   0  0
   26.1700   -2.2090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09128

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15801

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   23.6780   -4.7310    0.0000 C   0  0
   23.6780   -5.5560    0.0000 C   0  0  1  0  0  0
   22.9630   -5.9680    0.0000 C   0  0
   24.3920   -4.3180    0.0000 O   0  0
   22.2490   -5.5560    0.0000 O   0  0
   24.3920   -5.9680    0.0000 O   0  0
   24.3920   -3.4930    0.0000 P   0  0
   23.5670   -3.4930    0.0000 O   0  0
   25.2170   -3.4930    0.0000 O   0  0
   24.3920   -2.6680    0.0000 O   0  0
   25.1070   -2.2560    0.0000 C   0  0
   25.1070   -1.4310    0.0000 C   0  0
   25.8210   -1.0180    0.0000 N   0  0
   20.1050   -6.7930    0.0000 C   0  0
   19.3910   -7.2060    0.0000 C   0  0
   19.3910   -8.0310    0.0000 C   0  0
   18.6760   -8.4430    0.0000 C   0  0
   18.6760   -9.2680    0.0000 C   0  0
   17.9620   -9.6810    0.0000 C   0  0
   17.2480   -9.2680    0.0000 C   0  0
   17.2480   -8.4430    0.0000 C   0  0
   16.5330   -8.0310    0.0000 C   0  0
   16.5330   -7.2060    0.0000 C   0  0
   17.2480   -6.7930    0.0000 C   0  0
   17.2480   -5.9680    0.0000 C   0  0
   17.9620   -5.5560    0.0000 C   0  0
   18.6760   -5.9680    0.0000 C   0  0
   19.3910   -5.5560    0.0000 C   0  0
   20.1050   -5.9680    0.0000 C   0  0
   20.8200   -5.5560    0.0000 C   0  0
   21.5340   -5.9680    0.0000 C   0  0
   21.5340   -6.7930    0.0000 O   0  0
   25.8210   -3.4930    0.0000 C   0  0
   26.5360   -3.0810    0.0000 C   0  0
   26.5360   -2.2560    0.0000 C   0  0
   27.2500   -1.8430    0.0000 C   0  0
   27.9650   -2.2560    0.0000 C   0  0
   28.6790   -1.8430    0.0000 C   0  0
   29.3940   -2.2560    0.0000 C   0  0
   29.3940   -3.0810    0.0000 C   0  0
   30.1080   -3.4930    0.0000 C   0  0
   30.1080   -4.3180    0.0000 C   0  0
   29.3940   -4.7310    0.0000 C   0  0
   29.3940   -5.5560    0.0000 C   0  0
   28.6790   -5.9680    0.0000 C   0  0
   27.9650   -5.5560    0.0000 C   0  0
   27.2500   -5.9680    0.0000 C   0  0
   26.5360   -5.5560    0.0000 C   0  0
   25.8210   -5.9680    0.0000 C   0  0
   25.1070   -5.5560    0.0000 C   0  0
   25.1070   -4.7310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09129

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15802

> <Molecular_Formula>
C41H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.468256

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.4570   -6.1120    0.0000 C   0  0
   24.4570   -6.9370    0.0000 C   0  0  1  0  0  0
   23.7430   -7.3500    0.0000 C   0  0
   25.1720   -5.7000    0.0000 O   0  0
   23.0280   -6.9370    0.0000 O   0  0
   25.1720   -7.3500    0.0000 O   0  0
   25.1720   -4.8750    0.0000 P   0  0
   24.3470   -4.8750    0.0000 O   0  0
   25.9970   -4.8750    0.0000 O   0  0
   25.1720   -4.0500    0.0000 O   0  0
   25.8860   -3.6370    0.0000 C   0  0
   25.8860   -2.8120    0.0000 C   0  0
   26.6010   -2.4000    0.0000 N   0  0
   20.8850   -8.1750    0.0000 C   0  0
   20.1710   -8.5870    0.0000 C   0  0
   20.1710   -9.4120    0.0000 C   0  0
   19.4560   -9.8250    0.0000 C   0  0
   19.4560  -10.6500    0.0000 C   0  0
   18.7420  -11.0620    0.0000 C   0  0
   18.0270  -10.6500    0.0000 C   0  0
   18.0270   -9.8250    0.0000 C   0  0
   17.3130   -9.4120    0.0000 C   0  0
   17.3130   -8.5870    0.0000 C   0  0
   18.0270   -8.1750    0.0000 C   0  0
   18.0270   -7.3500    0.0000 C   0  0
   18.7420   -6.9370    0.0000 C   0  0
   19.4560   -7.3500    0.0000 C   0  0
   20.1710   -6.9370    0.0000 C   0  0
   20.8850   -7.3500    0.0000 C   0  0
   21.6000   -6.9370    0.0000 C   0  0
   22.3140   -7.3500    0.0000 C   0  0
   22.3140   -8.1750    0.0000 O   0  0
   39.4610   -7.3500    0.0000 C   0  0
   38.7470   -6.9370    0.0000 C   0  0
   38.0320   -7.3500    0.0000 C   0  0
   37.3180   -6.9370    0.0000 C   0  0
   36.6030   -7.3500    0.0000 C   0  0
   35.8890   -6.9370    0.0000 C   0  0
   35.1740   -7.3500    0.0000 C   0  0
   34.4600   -6.9370    0.0000 C   0  0
   33.7460   -7.3500    0.0000 C   0  0
   33.0310   -6.9370    0.0000 C   0  0
   32.3170   -7.3500    0.0000 C   0  0
   31.6020   -6.9370    0.0000 C   0  0
   30.8880   -7.3500    0.0000 C   0  0
   30.1730   -6.9370    0.0000 C   0  0
   29.4590   -7.3500    0.0000 C   0  0
   28.7440   -6.9370    0.0000 C   0  0
   28.0300   -7.3500    0.0000 C   0  0
   27.3150   -6.9370    0.0000 C   0  0
   26.6010   -7.3500    0.0000 C   0  0
   25.8860   -6.9370    0.0000 C   0  0
   25.8860   -6.1120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:0)

> <Source_Id>
HMDB09130

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15803

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.3550   -1.9640    0.0000 C   0  0
   25.3550   -1.1390    0.0000 C   0  0  1  0  0  0
   24.6410   -0.7260    0.0000 C   0  0
   24.6410   -2.3760    0.0000 O   0  0
   23.9260   -1.1390    0.0000 O   0  0
   26.0700   -0.7260    0.0000 O   0  0
   24.6410   -3.2010    0.0000 P   0  0
   23.8160   -3.2010    0.0000 O   0  0
   25.4660   -3.2010    0.0000 O   0  0
   24.6410   -4.0260    0.0000 O   0  0
   23.9260   -4.4390    0.0000 C   0  0
   23.9260   -5.2640    0.0000 C   0  0
   23.2120   -5.6760    0.0000 N   0  0
   18.9250    5.0490    0.0000 C   0  0
   18.9250    4.2240    0.0000 C   0  0
   19.6400    3.8110    0.0000 C   0  0
   19.6400    2.9860    0.0000 C   0  0
   20.3540    2.5740    0.0000 C   0  0
   20.3540    1.7490    0.0000 C   0  0
   19.6400    1.3360    0.0000 C   0  0
   18.9250    1.7490    0.0000 C   0  0
   18.2100    1.3360    0.0000 C   0  0
   18.2100    0.5110    0.0000 C   0  0
   18.9250    0.0990    0.0000 C   0  0
   18.9250   -0.7260    0.0000 C   0  0
   19.6400   -1.1390    0.0000 C   0  0
   20.3540   -0.7260    0.0000 C   0  0
   21.0680   -1.1390    0.0000 C   0  0
   21.7830   -0.7260    0.0000 C   0  0
   22.4970   -1.1390    0.0000 C   0  0
   23.2120   -0.7260    0.0000 C   0  0
   23.2120    0.0990    0.0000 O   0  0
   39.6450    0.5110    0.0000 C   0  0
   38.9300    0.0990    0.0000 C   0  0
   38.2160    0.5110    0.0000 C   0  0
   37.5010    0.0990    0.0000 C   0  0
   36.7870    0.5110    0.0000 C   0  0
   36.0720    0.0990    0.0000 C   0  0
   35.3580    0.5110    0.0000 C   0  0
   34.6430    0.0990    0.0000 C   0  0
   34.6430   -0.7260    0.0000 C   0  0
   33.9290   -1.1390    0.0000 C   0  0
   33.2140   -0.7260    0.0000 C   0  0
   32.5000   -1.1390    0.0000 C   0  0
   31.7860   -0.7260    0.0000 C   0  0
   31.0710   -1.1390    0.0000 C   0  0
   30.3560   -0.7260    0.0000 C   0  0
   29.6420   -1.1390    0.0000 C   0  0
   28.9280   -0.7260    0.0000 C   0  0
   28.2130   -1.1390    0.0000 C   0  0
   27.4990   -0.7260    0.0000 C   0  0
   26.7840   -1.1390    0.0000 C   0  0
   26.7840   -1.9640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB09131

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15804

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.8740   -2.0830    0.0000 C   0  0
   24.8740   -1.2580    0.0000 C   0  0  1  0  0  0
   24.1600   -0.8450    0.0000 C   0  0
   24.1600   -2.4950    0.0000 O   0  0
   23.4450   -1.2580    0.0000 O   0  0
   25.5880   -0.8450    0.0000 O   0  0
   24.1600   -3.3200    0.0000 P   0  0
   23.3340   -3.3200    0.0000 O   0  0
   24.9840   -3.3200    0.0000 O   0  0
   24.1600   -4.1450    0.0000 O   0  0
   23.4450   -4.5580    0.0000 C   0  0
   23.4450   -5.3830    0.0000 C   0  0
   22.7310   -5.7950    0.0000 N   0  0
   18.4440    4.9300    0.0000 C   0  0
   18.4440    4.1050    0.0000 C   0  0
   19.1580    3.6920    0.0000 C   0  0
   19.1580    2.8670    0.0000 C   0  0
   19.8730    2.4550    0.0000 C   0  0
   19.8730    1.6300    0.0000 C   0  0
   19.1580    1.2170    0.0000 C   0  0
   18.4440    1.6300    0.0000 C   0  0
   17.7290    1.2170    0.0000 C   0  0
   17.7290    0.3920    0.0000 C   0  0
   18.4440   -0.0200    0.0000 C   0  0
   18.4440   -0.8450    0.0000 C   0  0
   19.1580   -1.2580    0.0000 C   0  0
   19.8730   -0.8450    0.0000 C   0  0
   20.5870   -1.2580    0.0000 C   0  0
   21.3020   -0.8450    0.0000 C   0  0
   22.0160   -1.2580    0.0000 C   0  0
   22.7310   -0.8450    0.0000 C   0  0
   22.7310   -0.0200    0.0000 O   0  0
   31.3040    1.6300    0.0000 C   0  0
   32.0190    1.2170    0.0000 C   0  0
   32.7330    1.6300    0.0000 C   0  0
   33.4480    1.2170    0.0000 C   0  0
   34.1620    1.6300    0.0000 C   0  0
   34.8770    1.2170    0.0000 C   0  0
   34.8770    0.3920    0.0000 C   0  0
   34.1620   -0.0200    0.0000 C   0  0
   34.1620   -0.8450    0.0000 C   0  0
   33.4480   -1.2580    0.0000 C   0  0
   32.7330   -0.8450    0.0000 C   0  0
   32.0190   -1.2580    0.0000 C   0  0
   31.3040   -0.8450    0.0000 C   0  0
   30.5900   -1.2580    0.0000 C   0  0
   29.8750   -0.8450    0.0000 C   0  0
   29.1610   -1.2580    0.0000 C   0  0
   28.4460   -0.8450    0.0000 C   0  0
   27.7320   -1.2580    0.0000 C   0  0
   27.0170   -0.8450    0.0000 C   0  0
   26.3030   -1.2580    0.0000 C   0  0
   26.3030   -2.0830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09132

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15805

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.5650   -3.4180    0.0000 C   0  0
   16.8140   -3.0750    0.0000 C   0  0  1  0  0  0
   16.1420   -3.5540    0.0000 C   0  0
   18.2360   -2.9380    0.0000 O   0  0
   15.3920   -3.2120    0.0000 O   0  0
   16.7350   -2.2540    0.0000 O   0  0
   18.9870   -3.2810    0.0000 P   0  0
   19.3290   -2.5300    0.0000 O   0  0
   18.6450   -4.0310    0.0000 O   0  0
   19.7380   -3.6230    0.0000 O   0  0
   20.4100   -3.1440    0.0000 C   0  0
   21.1600   -3.4860    0.0000 C   0  0
   21.8320   -3.0070    0.0000 N   0  0
   13.3770   -4.6490    0.0000 C   0  0
   12.7050   -5.1280    0.0000 C   0  0
   12.7840   -5.9500    0.0000 C   0  0
   12.1120   -6.4290    0.0000 C   0  0
   12.1910   -7.2500    0.0000 C   0  0
   11.5200   -7.7290    0.0000 C   0  0
   10.7690   -7.3870    0.0000 C   0  0
   10.6900   -6.5660    0.0000 C   0  0
    9.9390   -6.2230    0.0000 C   0  0
    9.8600   -5.4020    0.0000 C   0  0
   10.5320   -4.9230    0.0000 C   0  0
   10.4530   -4.1020    0.0000 C   0  0
   11.1250   -3.6230    0.0000 C   0  0
   11.8750   -3.9650    0.0000 C   0  0
   12.5470   -3.4860    0.0000 C   0  0
   13.2980   -3.8280    0.0000 C   0  0
   13.9690   -3.3490    0.0000 C   0  0
   14.7200   -3.6910    0.0000 C   0  0
   14.7990   -4.5120    0.0000 O   0  0
    9.9790    0.8250    0.0000 C   0  0
   10.6500    1.3040    0.0000 C   0  0
   11.4010    0.9620    0.0000 C   0  0
   12.0730    1.4410    0.0000 C   0  0
   12.8240    1.0990    0.0000 C   0  0
   13.4950    1.5780    0.0000 C   0  0
   14.2460    1.2360    0.0000 C   0  0
   14.9180    1.7150    0.0000 C   0  0
   14.8390    2.5360    0.0000 C   0  0
   15.5100    3.0150    0.0000 C   0  0
   16.2610    2.6730    0.0000 C   0  0
   16.9330    3.1520    0.0000 C   0  0
   17.6830    2.8100    0.0000 C   0  0
   17.7620    1.9890    0.0000 C   0  0
   18.5130    1.6460    0.0000 C   0  0
   18.5920    0.8250    0.0000 C   0  0
   17.9200    0.3460    0.0000 C   0  0
   17.9990   -0.4750    0.0000 C   0  0
   17.3280   -0.9540    0.0000 C   0  0
   17.4070   -1.7750    0.0000 C   0  0
   18.1580   -2.1170    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09133

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15806

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.7930   -5.1650    0.0000 C   0  0
   23.7930   -5.9900    0.0000 C   0  0  1  0  0  0
   23.0780   -6.4030    0.0000 C   0  0
   24.5070   -4.7530    0.0000 O   0  0
   22.3640   -5.9900    0.0000 O   0  0
   24.5070   -6.4030    0.0000 O   0  0
   24.5070   -3.9280    0.0000 P   0  0
   23.6820   -3.9280    0.0000 O   0  0
   25.3320   -3.9280    0.0000 O   0  0
   24.5070   -3.1030    0.0000 O   0  0
   25.2220   -2.6900    0.0000 C   0  0
   25.2220   -1.8650    0.0000 C   0  0
   25.9360   -1.4530    0.0000 N   0  0
   20.2200   -7.2280    0.0000 C   0  0
   19.5060   -7.6400    0.0000 C   0  0
   19.5060   -8.4650    0.0000 C   0  0
   18.7920   -8.8780    0.0000 C   0  0
   18.7920   -9.7030    0.0000 C   0  0
   18.0770  -10.1150    0.0000 C   0  0
   17.3630   -9.7030    0.0000 C   0  0
   17.3630   -8.8780    0.0000 C   0  0
   16.6480   -8.4650    0.0000 C   0  0
   16.6480   -7.6400    0.0000 C   0  0
   17.3630   -7.2280    0.0000 C   0  0
   17.3630   -6.4030    0.0000 C   0  0
   18.0770   -5.9900    0.0000 C   0  0
   18.7920   -6.4030    0.0000 C   0  0
   19.5060   -5.9900    0.0000 C   0  0
   20.2200   -6.4030    0.0000 C   0  0
   20.9350   -5.9900    0.0000 C   0  0
   21.6490   -6.4030    0.0000 C   0  0
   21.6490   -7.2280    0.0000 O   0  0
   28.0800   -5.1650    0.0000 C   0  0
   28.7940   -4.7530    0.0000 C   0  0
   28.7940   -3.9280    0.0000 C   0  0
   29.5090   -3.5150    0.0000 C   0  0
   29.5090   -2.6900    0.0000 C   0  0
   30.2230   -2.2780    0.0000 C   0  0
   30.9380   -2.6900    0.0000 C   0  0
   30.9380   -3.5150    0.0000 C   0  0
   31.6520   -3.9280    0.0000 C   0  0
   31.6520   -4.7530    0.0000 C   0  0
   30.9380   -5.1650    0.0000 C   0  0
   30.9380   -5.9900    0.0000 C   0  0
   30.2230   -6.4030    0.0000 C   0  0
   29.5090   -5.9900    0.0000 C   0  0
   28.7940   -6.4030    0.0000 C   0  0
   28.0800   -5.9900    0.0000 C   0  0
   27.3650   -6.4030    0.0000 C   0  0
   26.6510   -5.9900    0.0000 C   0  0
   25.9360   -6.4030    0.0000 C   0  0
   25.2220   -5.9900    0.0000 C   0  0
   25.2220   -5.1650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09134

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15807

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.2210   -3.0870    0.0000 C   0  0
   16.4700   -2.7450    0.0000 C   0  0  1  0  0  0
   15.7990   -3.2240    0.0000 C   0  0
   17.8930   -2.6080    0.0000 O   0  0
   15.0480   -2.8820    0.0000 O   0  0
   16.3910   -1.9230    0.0000 O   0  0
   18.6430   -2.9500    0.0000 P   0  0
   18.9860   -2.1990    0.0000 O   0  0
   18.3010   -3.7010    0.0000 O   0  0
   19.3940   -3.2920    0.0000 O   0  0
   20.0660   -2.8130    0.0000 C   0  0
   20.8160   -3.1550    0.0000 C   0  0
   21.4880   -2.6760    0.0000 N   0  0
   13.0330   -4.3190    0.0000 C   0  0
   12.3610   -4.7980    0.0000 C   0  0
   12.4400   -5.6190    0.0000 C   0  0
   11.7690   -6.0980    0.0000 C   0  0
   11.8480   -6.9190    0.0000 C   0  0
   11.1760   -7.3980    0.0000 C   0  0
   10.4250   -7.0560    0.0000 C   0  0
   10.3460   -6.2350    0.0000 C   0  0
    9.5960   -5.8930    0.0000 C   0  0
    9.5160   -5.0710    0.0000 C   0  0
   10.1880   -4.5920    0.0000 C   0  0
   10.1090   -3.7710    0.0000 C   0  0
   10.7810   -3.2920    0.0000 C   0  0
   11.5320   -3.6340    0.0000 C   0  0
   12.2030   -3.1550    0.0000 C   0  0
   12.9540   -3.4970    0.0000 C   0  0
   13.6260   -3.0180    0.0000 C   0  0
   14.3760   -3.3600    0.0000 C   0  0
   14.4550   -4.1820    0.0000 O   0  0
   16.7470    1.8400    0.0000 C   0  0
   16.8260    1.0190    0.0000 C   0  0
   16.1540    0.5400    0.0000 C   0  0
   15.4040    0.8820    0.0000 C   0  0
   14.7320    0.4030    0.0000 C   0  0
   13.9810    0.7460    0.0000 C   0  0
   13.9020    1.5670    0.0000 C   0  0
   14.5740    2.0460    0.0000 C   0  0
   14.4950    2.8670    0.0000 C   0  0
   15.1660    3.3460    0.0000 C   0  0
   15.9170    3.0040    0.0000 C   0  0
   16.5890    3.4830    0.0000 C   0  0
   17.3400    3.1410    0.0000 C   0  0
   17.4190    2.3200    0.0000 C   0  0
   18.1690    1.9770    0.0000 C   0  0
   18.2480    1.1560    0.0000 C   0  0
   17.5770    0.6770    0.0000 C   0  0
   17.6560   -0.1440    0.0000 C   0  0
   16.9840   -0.6230    0.0000 C   0  0
   17.0630   -1.4440    0.0000 C   0  0
   17.8140   -1.7870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09135

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15808

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.7930   -5.0520    0.0000 C   0  0
   23.7930   -5.8770    0.0000 C   0  0  1  0  0  0
   23.0780   -6.2890    0.0000 C   0  0
   24.5070   -4.6390    0.0000 O   0  0
   22.3640   -5.8770    0.0000 O   0  0
   24.5070   -6.2890    0.0000 O   0  0
   24.5070   -3.8140    0.0000 P   0  0
   23.6820   -3.8140    0.0000 O   0  0
   25.3320   -3.8140    0.0000 O   0  0
   24.5070   -2.9890    0.0000 O   0  0
   25.2220   -2.5770    0.0000 C   0  0
   25.2220   -1.7520    0.0000 C   0  0
   25.9360   -1.3390    0.0000 N   0  0
   20.2200   -7.1140    0.0000 C   0  0
   19.5060   -7.5270    0.0000 C   0  0
   19.5060   -8.3520    0.0000 C   0  0
   18.7920   -8.7640    0.0000 C   0  0
   18.7920   -9.5890    0.0000 C   0  0
   18.0770  -10.0020    0.0000 C   0  0
   17.3630   -9.5890    0.0000 C   0  0
   17.3630   -8.7640    0.0000 C   0  0
   16.6480   -8.3520    0.0000 C   0  0
   16.6480   -7.5270    0.0000 C   0  0
   17.3630   -7.1140    0.0000 C   0  0
   17.3630   -6.2890    0.0000 C   0  0
   18.0770   -5.8770    0.0000 C   0  0
   18.7920   -6.2890    0.0000 C   0  0
   19.5060   -5.8770    0.0000 C   0  0
   20.2200   -6.2890    0.0000 C   0  0
   20.9350   -5.8770    0.0000 C   0  0
   21.6490   -6.2890    0.0000 C   0  0
   21.6490   -7.1140    0.0000 O   0  0
   27.3650   -3.8140    0.0000 C   0  0
   28.0800   -3.4020    0.0000 C   0  0
   28.0800   -2.5770    0.0000 C   0  0
   28.7940   -2.1640    0.0000 C   0  0
   29.5090   -2.5770    0.0000 C   0  0
   30.2230   -2.1640    0.0000 C   0  0
   30.9380   -2.5770    0.0000 C   0  0
   30.9380   -3.4020    0.0000 C   0  0
   31.6520   -3.8140    0.0000 C   0  0
   31.6520   -4.6390    0.0000 C   0  0
   30.9380   -5.0520    0.0000 C   0  0
   30.9380   -5.8770    0.0000 C   0  0
   30.2230   -6.2890    0.0000 C   0  0
   29.5090   -5.8770    0.0000 C   0  0
   28.7940   -6.2890    0.0000 C   0  0
   28.0800   -5.8770    0.0000 C   0  0
   27.3650   -6.2890    0.0000 C   0  0
   26.6510   -5.8770    0.0000 C   0  0
   25.9360   -6.2890    0.0000 C   0  0
   25.2220   -5.8770    0.0000 C   0  0
   25.2220   -5.0520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09136

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15809

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.3130   -3.0420    0.0000 C   0  0
   16.5620   -2.6990    0.0000 C   0  0  1  0  0  0
   15.8900   -3.1780    0.0000 C   0  0
   17.9840   -2.5620    0.0000 O   0  0
   15.1400   -2.8360    0.0000 O   0  0
   16.4830   -1.8780    0.0000 O   0  0
   18.7350   -2.9050    0.0000 P   0  0
   19.0770   -2.1540    0.0000 O   0  0
   18.3930   -3.6550    0.0000 O   0  0
   19.4860   -3.2470    0.0000 O   0  0
   20.1580   -2.7680    0.0000 C   0  0
   20.9080   -3.1100    0.0000 C   0  0
   21.5800   -2.6310    0.0000 N   0  0
   13.1250   -4.2730    0.0000 C   0  0
   12.4530   -4.7520    0.0000 C   0  0
   12.5320   -5.5740    0.0000 C   0  0
   11.8600   -6.0530    0.0000 C   0  0
   11.9390   -6.8740    0.0000 C   0  0
   11.2680   -7.3530    0.0000 C   0  0
   10.5170   -7.0110    0.0000 C   0  0
   10.4380   -6.1900    0.0000 C   0  0
    9.6870   -5.8470    0.0000 C   0  0
    9.6080   -5.0260    0.0000 C   0  0
   10.2800   -4.5470    0.0000 C   0  0
   10.2010   -3.7260    0.0000 C   0  0
   10.8720   -3.2470    0.0000 C   0  0
   11.6230   -3.5890    0.0000 C   0  0
   12.2950   -3.1100    0.0000 C   0  0
   13.0460   -3.4520    0.0000 C   0  0
   13.7170   -2.9730    0.0000 C   0  0
   14.4680   -3.3150    0.0000 C   0  0
   14.5470   -4.1360    0.0000 O   0  0
   16.2460    0.5860    0.0000 C   0  0
   16.3250   -0.2360    0.0000 C   0  0
   15.6530   -0.7150    0.0000 C   0  0
   14.9030   -0.3730    0.0000 C   0  0
   14.8240    0.4490    0.0000 C   0  0
   14.0730    0.7910    0.0000 C   0  0
   13.9940    1.6120    0.0000 C   0  0
   14.6660    2.0910    0.0000 C   0  0
   14.5860    2.9120    0.0000 C   0  0
   15.2580    3.3910    0.0000 C   0  0
   16.0090    3.0490    0.0000 C   0  0
   16.6810    3.5280    0.0000 C   0  0
   17.4310    3.1860    0.0000 C   0  0
   17.5100    2.3650    0.0000 C   0  0
   18.2610    2.0230    0.0000 C   0  0
   18.3400    1.2010    0.0000 C   0  0
   17.6680    0.7220    0.0000 C   0  0
   17.7470   -0.0990    0.0000 C   0  0
   17.0760   -0.5780    0.0000 C   0  0
   17.1550   -1.3990    0.0000 C   0  0
   17.9050   -1.7410    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09137

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15810

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.5340   -6.3980    0.0000 C   0  0
   24.5340   -7.2230    0.0000 C   0  0  1  0  0  0
   23.8190   -7.6350    0.0000 C   0  0
   25.2480   -5.9850    0.0000 O   0  0
   23.1050   -7.2230    0.0000 O   0  0
   25.2480   -7.6350    0.0000 O   0  0
   25.2480   -5.1600    0.0000 P   0  0
   24.4230   -5.1600    0.0000 O   0  0
   26.0730   -5.1600    0.0000 O   0  0
   25.2480   -4.3350    0.0000 O   0  0
   25.9630   -3.9230    0.0000 C   0  0
   25.9630   -3.0980    0.0000 C   0  0
   26.6770   -2.6850    0.0000 N   0  0
   20.9610   -8.4600    0.0000 C   0  0
   20.2470   -8.8730    0.0000 C   0  0
   20.2470   -9.6980    0.0000 C   0  0
   19.5320  -10.1100    0.0000 C   0  0
   19.5320  -10.9350    0.0000 C   0  0
   18.8180  -11.3480    0.0000 C   0  0
   18.1040  -10.9350    0.0000 C   0  0
   18.1040  -10.1100    0.0000 C   0  0
   17.3890   -9.6980    0.0000 C   0  0
   17.3890   -8.8730    0.0000 C   0  0
   18.1040   -8.4600    0.0000 C   0  0
   18.1040   -7.6350    0.0000 C   0  0
   18.8180   -7.2230    0.0000 C   0  0
   19.5320   -7.6350    0.0000 C   0  0
   20.2470   -7.2230    0.0000 C   0  0
   20.9610   -7.6350    0.0000 C   0  0
   21.6760   -7.2230    0.0000 C   0  0
   22.3900   -7.6350    0.0000 C   0  0
   22.3900   -8.4600    0.0000 O   0  0
   40.9660   -7.6350    0.0000 C   0  0
   40.2520   -7.2230    0.0000 C   0  0
   39.5380   -7.6350    0.0000 C   0  0
   38.8230   -7.2230    0.0000 C   0  0
   38.1090   -7.6350    0.0000 C   0  0
   37.3940   -7.2230    0.0000 C   0  0
   36.6800   -7.6350    0.0000 C   0  0
   35.9650   -7.2230    0.0000 C   0  0
   35.2510   -7.6350    0.0000 C   0  0
   34.5360   -7.2230    0.0000 C   0  0
   33.8220   -7.6350    0.0000 C   0  0
   33.1070   -7.2230    0.0000 C   0  0
   32.3930   -7.6350    0.0000 C   0  0
   31.6780   -7.2230    0.0000 C   0  0
   30.9640   -7.6350    0.0000 C   0  0
   30.2500   -7.2230    0.0000 C   0  0
   29.5350   -7.6350    0.0000 C   0  0
   28.8200   -7.2230    0.0000 C   0  0
   28.1060   -7.6350    0.0000 C   0  0
   27.3920   -7.2230    0.0000 C   0  0
   26.6770   -7.6350    0.0000 C   0  0
   25.9630   -7.2230    0.0000 C   0  0
   25.9630   -6.3980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:0)

> <Source_Id>
HMDB09138

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15811

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.4540   -1.7310    0.0000 C   0  0
   25.4540   -0.9060    0.0000 C   0  0  1  0  0  0
   24.7400   -0.4940    0.0000 C   0  0
   24.7400   -2.1440    0.0000 O   0  0
   24.0260   -0.9060    0.0000 O   0  0
   26.1690   -0.4940    0.0000 O   0  0
   24.7400   -2.9690    0.0000 P   0  0
   23.9150   -2.9690    0.0000 O   0  0
   25.5650   -2.9690    0.0000 O   0  0
   24.7400   -3.7940    0.0000 O   0  0
   24.0260   -4.2060    0.0000 C   0  0
   24.0260   -5.0310    0.0000 C   0  0
   23.3110   -5.4440    0.0000 N   0  0
   19.0240    5.2810    0.0000 C   0  0
   19.0240    4.4560    0.0000 C   0  0
   19.7390    4.0440    0.0000 C   0  0
   19.7390    3.2190    0.0000 C   0  0
   20.4530    2.8060    0.0000 C   0  0
   20.4530    1.9810    0.0000 C   0  0
   19.7390    1.5690    0.0000 C   0  0
   19.0240    1.9810    0.0000 C   0  0
   18.3100    1.5690    0.0000 C   0  0
   18.3100    0.7440    0.0000 C   0  0
   19.0240    0.3310    0.0000 C   0  0
   19.0240   -0.4940    0.0000 C   0  0
   19.7390   -0.9060    0.0000 C   0  0
   20.4530   -0.4940    0.0000 C   0  0
   21.1680   -0.9060    0.0000 C   0  0
   21.8820   -0.4940    0.0000 C   0  0
   22.5960   -0.9060    0.0000 C   0  0
   23.3110   -0.4940    0.0000 C   0  0
   23.3110    0.3310    0.0000 O   0  0
   41.1730    0.7440    0.0000 C   0  0
   40.4580    0.3310    0.0000 C   0  0
   39.7440    0.7440    0.0000 C   0  0
   39.0290    0.3310    0.0000 C   0  0
   38.3150    0.7440    0.0000 C   0  0
   37.6000    0.3310    0.0000 C   0  0
   36.8860    0.7440    0.0000 C   0  0
   36.1720    0.3310    0.0000 C   0  0
   36.1720   -0.4940    0.0000 C   0  0
   35.4570   -0.9060    0.0000 C   0  0
   34.7420   -0.4940    0.0000 C   0  0
   34.0280   -0.9060    0.0000 C   0  0
   33.3140   -0.4940    0.0000 C   0  0
   32.5990   -0.9060    0.0000 C   0  0
   31.8850   -0.4940    0.0000 C   0  0
   31.1700   -0.9060    0.0000 C   0  0
   30.4560   -0.4940    0.0000 C   0  0
   29.7410   -0.9060    0.0000 C   0  0
   29.0270   -0.4940    0.0000 C   0  0
   28.3120   -0.9060    0.0000 C   0  0
   27.5980   -0.4940    0.0000 C   0  0
   26.8830   -0.9060    0.0000 C   0  0
   26.8830   -1.7310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:1(13Z))

> <Source_Id>
HMDB09139

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15812

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.9900   -1.8460    0.0000 C   0  0
   24.9900   -1.0210    0.0000 C   0  0  1  0  0  0
   24.2760   -0.6080    0.0000 C   0  0
   24.2760   -2.2580    0.0000 O   0  0
   23.5610   -1.0210    0.0000 O   0  0
   25.7050   -0.6080    0.0000 O   0  0
   24.2760   -3.0840    0.0000 P   0  0
   23.4510   -3.0840    0.0000 O   0  0
   25.1010   -3.0840    0.0000 O   0  0
   24.2760   -3.9080    0.0000 O   0  0
   23.5610   -4.3210    0.0000 C   0  0
   23.5610   -5.1460    0.0000 C   0  0
   22.8470   -5.5580    0.0000 N   0  0
   18.5600    5.1660    0.0000 C   0  0
   18.5600    4.3420    0.0000 C   0  0
   19.2750    3.9290    0.0000 C   0  0
   19.2750    3.1040    0.0000 C   0  0
   19.9890    2.6920    0.0000 C   0  0
   19.9890    1.8660    0.0000 C   0  0
   19.2750    1.4540    0.0000 C   0  0
   18.5600    1.8660    0.0000 C   0  0
   17.8460    1.4540    0.0000 C   0  0
   17.8460    0.6290    0.0000 C   0  0
   18.5600    0.2160    0.0000 C   0  0
   18.5600   -0.6080    0.0000 C   0  0
   19.2750   -1.0210    0.0000 C   0  0
   19.9890   -0.6080    0.0000 C   0  0
   20.7040   -1.0210    0.0000 C   0  0
   21.4180   -0.6080    0.0000 C   0  0
   22.1320   -1.0210    0.0000 C   0  0
   22.8470   -0.6080    0.0000 C   0  0
   22.8470    0.2160    0.0000 O   0  0
   32.8500    1.8660    0.0000 C   0  0
   33.5640    1.4540    0.0000 C   0  0
   34.2780    1.8660    0.0000 C   0  0
   34.9930    1.4540    0.0000 C   0  0
   35.7070    1.8660    0.0000 C   0  0
   36.4220    1.4540    0.0000 C   0  0
   36.4220    0.6290    0.0000 C   0  0
   35.7070    0.2160    0.0000 C   0  0
   35.7070   -0.6080    0.0000 C   0  0
   34.9930   -1.0210    0.0000 C   0  0
   34.2780   -0.6080    0.0000 C   0  0
   33.5640   -1.0210    0.0000 C   0  0
   32.8500   -0.6080    0.0000 C   0  0
   32.1350   -1.0210    0.0000 C   0  0
   31.4210   -0.6080    0.0000 C   0  0
   30.7060   -1.0210    0.0000 C   0  0
   29.9920   -0.6080    0.0000 C   0  0
   29.2770   -1.0210    0.0000 C   0  0
   28.5630   -0.6080    0.0000 C   0  0
   27.8480   -1.0210    0.0000 C   0  0
   27.1340   -0.6080    0.0000 C   0  0
   26.4190   -1.0210    0.0000 C   0  0
   26.4190   -1.8460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09140

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15813

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.9300   -2.1080    0.0000 C   0  0
   23.9300   -1.2840    0.0000 C   0  0  1  0  0  0
   23.2150   -0.8710    0.0000 C   0  0
   23.2150   -2.5210    0.0000 O   0  0
   22.5010   -1.2840    0.0000 O   0  0
   24.6440   -0.8710    0.0000 O   0  0
   23.2150   -3.3460    0.0000 P   0  0
   22.3900   -3.3460    0.0000 O   0  0
   24.0400   -3.3460    0.0000 O   0  0
   23.2150   -4.1710    0.0000 O   0  0
   22.5010   -4.5840    0.0000 C   0  0
   22.5010   -5.4080    0.0000 C   0  0
   21.7860   -5.8210    0.0000 N   0  0
   17.4990    4.9040    0.0000 C   0  0
   17.4990    4.0790    0.0000 C   0  0
   18.2140    3.6660    0.0000 C   0  0
   18.2140    2.8420    0.0000 C   0  0
   18.9280    2.4290    0.0000 C   0  0
   18.9280    1.6040    0.0000 C   0  0
   18.2140    1.1920    0.0000 C   0  0
   17.4990    1.6040    0.0000 C   0  0
   16.7850    1.1920    0.0000 C   0  0
   16.7850    0.3660    0.0000 C   0  0
   17.4990   -0.0460    0.0000 C   0  0
   17.4990   -0.8710    0.0000 C   0  0
   18.2140   -1.2840    0.0000 C   0  0
   18.9280   -0.8710    0.0000 C   0  0
   19.6430   -1.2840    0.0000 C   0  0
   20.3570   -0.8710    0.0000 C   0  0
   21.0720   -1.2840    0.0000 C   0  0
   21.7860   -0.8710    0.0000 C   0  0
   21.7860   -0.0460    0.0000 O   0  0
   29.6450    0.3660    0.0000 C   0  0
   28.9310   -0.0460    0.0000 C   0  0
   28.2160    0.3660    0.0000 C   0  0
   28.2160    1.1920    0.0000 C   0  0
   27.5020    1.6040    0.0000 C   0  0
   27.5020    2.4290    0.0000 C   0  0
   28.2160    2.8420    0.0000 C   0  0
   28.9310    2.4290    0.0000 C   0  0
   29.6450    2.8420    0.0000 C   0  0
   30.3600    2.4290    0.0000 C   0  0
   30.3600    1.6040    0.0000 C   0  0
   31.0740    1.1920    0.0000 C   0  0
   31.0740    0.3660    0.0000 C   0  0
   30.3600   -0.0460    0.0000 C   0  0
   30.3600   -0.8710    0.0000 C   0  0
   29.6450   -1.2840    0.0000 C   0  0
   28.9310   -0.8710    0.0000 C   0  0
   28.2160   -1.2840    0.0000 C   0  0
   27.5020   -0.8710    0.0000 C   0  0
   26.7880   -1.2840    0.0000 C   0  0
   26.0730   -0.8710    0.0000 C   0  0
   25.3590   -1.2840    0.0000 C   0  0
   25.3590   -2.1080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09141

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15814

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.3680   -4.0270    0.0000 C   0  0
   16.6180   -3.6840    0.0000 C   0  0  1  0  0  0
   15.9460   -4.1630    0.0000 C   0  0
   18.0400   -3.5480    0.0000 O   0  0
   15.1950   -3.8210    0.0000 O   0  0
   16.5380   -2.8630    0.0000 O   0  0
   18.7910   -3.8900    0.0000 P   0  0
   19.1330   -3.1390    0.0000 O   0  0
   18.4480   -4.6400    0.0000 O   0  0
   19.5410   -4.2320    0.0000 O   0  0
   20.2130   -3.7530    0.0000 C   0  0
   20.9640   -4.0950    0.0000 C   0  0
   21.6350   -3.6160    0.0000 N   0  0
   13.1800   -5.2580    0.0000 C   0  0
   12.5080   -5.7370    0.0000 C   0  0
   12.5880   -6.5590    0.0000 C   0  0
   11.9160   -7.0380    0.0000 C   0  0
   11.9950   -7.8590    0.0000 C   0  0
   11.3230   -8.3380    0.0000 C   0  0
   10.5720   -7.9960    0.0000 C   0  0
   10.4940   -7.1740    0.0000 C   0  0
    9.7430   -6.8320    0.0000 C   0  0
    9.6640   -6.0110    0.0000 C   0  0
   10.3350   -5.5320    0.0000 C   0  0
   10.2560   -4.7110    0.0000 C   0  0
   10.9280   -4.2320    0.0000 C   0  0
   11.6790   -4.5740    0.0000 C   0  0
   12.3500   -4.0950    0.0000 C   0  0
   13.1010   -4.4370    0.0000 C   0  0
   13.7730   -3.9580    0.0000 C   0  0
   14.5240   -4.3000    0.0000 C   0  0
   14.6020   -5.1220    0.0000 O   0  0
   11.7970    1.6540    0.0000 C   0  0
   12.4690    2.1320    0.0000 C   0  0
   12.3900    2.9540    0.0000 C   0  0
   13.0620    3.4330    0.0000 C   0  0
   12.9830    4.2540    0.0000 C   0  0
   13.6540    4.7330    0.0000 C   0  0
   14.4050    4.3910    0.0000 C   0  0
   14.4840    3.5700    0.0000 C   0  0
   15.2350    3.2280    0.0000 C   0  0
   15.3140    2.4060    0.0000 C   0  0
   14.6420    1.9270    0.0000 C   0  0
   14.7210    1.1060    0.0000 C   0  0
   14.0490    0.6270    0.0000 C   0  0
   13.2990    0.9690    0.0000 C   0  0
   12.6270    0.4900    0.0000 C   0  0
   12.7060   -0.3310    0.0000 C   0  0
   13.4570   -0.6730    0.0000 C   0  0
   14.1280   -0.1940    0.0000 C   0  0
   14.8790   -0.5360    0.0000 C   0  0
   14.9580   -1.3580    0.0000 C   0  0
   15.7090   -1.7000    0.0000 C   0  0
   15.7880   -2.5210    0.0000 C   0  0
   15.1160   -3.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15815

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.8410   -2.1670    0.0000 C   0  0
   23.8410   -1.3420    0.0000 C   0  0  1  0  0  0
   23.1270   -0.9290    0.0000 C   0  0
   23.1270   -2.5790    0.0000 O   0  0
   22.4120   -1.3420    0.0000 O   0  0
   24.5560   -0.9290    0.0000 O   0  0
   23.1270   -3.4040    0.0000 P   0  0
   22.3020   -3.4040    0.0000 O   0  0
   23.9520   -3.4040    0.0000 O   0  0
   23.1270   -4.2290    0.0000 O   0  0
   22.4120   -4.6420    0.0000 C   0  0
   22.4120   -5.4670    0.0000 C   0  0
   21.6980   -5.8790    0.0000 N   0  0
   17.4110    4.8460    0.0000 C   0  0
   17.4110    4.0210    0.0000 C   0  0
   18.1260    3.6080    0.0000 C   0  0
   18.1260    2.7830    0.0000 C   0  0
   18.8400    2.3710    0.0000 C   0  0
   18.8400    1.5460    0.0000 C   0  0
   18.1260    1.1330    0.0000 C   0  0
   17.4110    1.5460    0.0000 C   0  0
   16.6960    1.1330    0.0000 C   0  0
   16.6960    0.3080    0.0000 C   0  0
   17.4110   -0.1040    0.0000 C   0  0
   17.4110   -0.9290    0.0000 C   0  0
   18.1260   -1.3420    0.0000 C   0  0
   18.8400   -0.9290    0.0000 C   0  0
   19.5540   -1.3420    0.0000 C   0  0
   20.2690   -0.9290    0.0000 C   0  0
   20.9830   -1.3420    0.0000 C   0  0
   21.6980   -0.9290    0.0000 C   0  0
   21.6980   -0.1040    0.0000 O   0  0
   28.1280    0.3080    0.0000 C   0  0
   27.4140   -0.1040    0.0000 C   0  0
   26.6990    0.3080    0.0000 C   0  0
   26.6990    1.1330    0.0000 C   0  0
   27.4140    1.5460    0.0000 C   0  0
   27.4140    2.3710    0.0000 C   0  0
   28.1280    2.7830    0.0000 C   0  0
   28.8430    2.3710    0.0000 C   0  0
   29.5570    2.7830    0.0000 C   0  0
   30.2720    2.3710    0.0000 C   0  0
   30.2720    1.5460    0.0000 C   0  0
   30.9860    1.1330    0.0000 C   0  0
   30.9860    0.3080    0.0000 C   0  0
   30.2720   -0.1040    0.0000 C   0  0
   30.2720   -0.9290    0.0000 C   0  0
   29.5570   -1.3420    0.0000 C   0  0
   28.8430   -0.9290    0.0000 C   0  0
   28.1280   -1.3420    0.0000 C   0  0
   27.4140   -0.9290    0.0000 C   0  0
   26.6990   -1.3420    0.0000 C   0  0
   25.9850   -0.9290    0.0000 C   0  0
   25.2700   -1.3420    0.0000 C   0  0
   25.2700   -2.1670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09143

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15816

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.3680   -4.1210    0.0000 C   0  0
   16.6180   -3.7790    0.0000 C   0  0  1  0  0  0
   15.9460   -4.2580    0.0000 C   0  0
   18.0400   -3.6420    0.0000 O   0  0
   15.1950   -3.9160    0.0000 O   0  0
   16.5380   -2.9580    0.0000 O   0  0
   18.7910   -3.9840    0.0000 P   0  0
   19.1330   -3.2340    0.0000 O   0  0
   18.4480   -4.7350    0.0000 O   0  0
   19.5410   -4.3260    0.0000 O   0  0
   20.2130   -3.8480    0.0000 C   0  0
   20.9640   -4.1900    0.0000 C   0  0
   21.6350   -3.7110    0.0000 N   0  0
   13.1800   -5.3530    0.0000 C   0  0
   12.5080   -5.8320    0.0000 C   0  0
   12.5880   -6.6530    0.0000 C   0  0
   11.9160   -7.1320    0.0000 C   0  0
   11.9950   -7.9540    0.0000 C   0  0
   11.3230   -8.4330    0.0000 C   0  0
   10.5720   -8.0900    0.0000 C   0  0
   10.4940   -7.2690    0.0000 C   0  0
    9.7430   -6.9270    0.0000 C   0  0
    9.6640   -6.1060    0.0000 C   0  0
   10.3350   -5.6270    0.0000 C   0  0
   10.2560   -4.8060    0.0000 C   0  0
   10.9280   -4.3260    0.0000 C   0  0
   11.6790   -4.6690    0.0000 C   0  0
   12.3500   -4.1900    0.0000 C   0  0
   13.1010   -4.5320    0.0000 C   0  0
   13.7730   -4.0530    0.0000 C   0  0
   14.5240   -4.3950    0.0000 C   0  0
   14.6020   -5.2160    0.0000 O   0  0
   10.9680    2.7220    0.0000 C   0  0
   11.6390    3.2010    0.0000 C   0  0
   11.5600    4.0220    0.0000 C   0  0
   12.2320    4.5010    0.0000 C   0  0
   12.9830    4.1590    0.0000 C   0  0
   13.6540    4.6380    0.0000 C   0  0
   14.4050    4.2960    0.0000 C   0  0
   14.4840    3.4750    0.0000 C   0  0
   15.2350    3.1330    0.0000 C   0  0
   15.3140    2.3120    0.0000 C   0  0
   14.6420    1.8320    0.0000 C   0  0
   14.7210    1.0110    0.0000 C   0  0
   14.0490    0.5320    0.0000 C   0  0
   13.2990    0.8740    0.0000 C   0  0
   12.6270    0.3950    0.0000 C   0  0
   12.7060   -0.4260    0.0000 C   0  0
   13.4570   -0.7680    0.0000 C   0  0
   14.1280   -0.2890    0.0000 C   0  0
   14.8790   -0.6310    0.0000 C   0  0
   14.9580   -1.4520    0.0000 C   0  0
   15.7090   -1.7940    0.0000 C   0  0
   15.7880   -2.6160    0.0000 C   0  0
   15.1160   -3.0950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09144

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15817

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.5980   -6.6880    0.0000 C   0  0
   24.5980   -7.5130    0.0000 C   0  0  1  0  0  0
   23.8840   -7.9260    0.0000 C   0  0
   25.3130   -6.2760    0.0000 O   0  0
   23.1690   -7.5130    0.0000 O   0  0
   25.3130   -7.9260    0.0000 O   0  0
   25.3130   -5.4510    0.0000 P   0  0
   24.4880   -5.4510    0.0000 O   0  0
   26.1380   -5.4510    0.0000 O   0  0
   25.3130   -4.6260    0.0000 O   0  0
   26.0270   -4.2130    0.0000 C   0  0
   26.0270   -3.3880    0.0000 C   0  0
   26.7420   -2.9760    0.0000 N   0  0
   21.0260   -8.7510    0.0000 C   0  0
   20.3110   -9.1630    0.0000 C   0  0
   20.3110   -9.9880    0.0000 C   0  0
   19.5970  -10.4010    0.0000 C   0  0
   19.5970  -11.2260    0.0000 C   0  0
   18.8820  -11.6380    0.0000 C   0  0
   18.1680  -11.2260    0.0000 C   0  0
   18.1680  -10.4010    0.0000 C   0  0
   17.4530   -9.9880    0.0000 C   0  0
   17.4530   -9.1630    0.0000 C   0  0
   18.1680   -8.7510    0.0000 C   0  0
   18.1680   -7.9260    0.0000 C   0  0
   18.8820   -7.5130    0.0000 C   0  0
   19.5970   -7.9260    0.0000 C   0  0
   20.3110   -7.5130    0.0000 C   0  0
   21.0260   -7.9260    0.0000 C   0  0
   21.7400   -7.5130    0.0000 C   0  0
   22.4550   -7.9260    0.0000 C   0  0
   22.4550   -8.7510    0.0000 O   0  0
   42.4600   -7.9260    0.0000 C   0  0
   41.7450   -7.5130    0.0000 C   0  0
   41.0310   -7.9260    0.0000 C   0  0
   40.3160   -7.5130    0.0000 C   0  0
   39.6020   -7.9260    0.0000 C   0  0
   38.8880   -7.5130    0.0000 C   0  0
   38.1730   -7.9260    0.0000 C   0  0
   37.4590   -7.5130    0.0000 C   0  0
   36.7440   -7.9260    0.0000 C   0  0
   36.0300   -7.5130    0.0000 C   0  0
   35.3150   -7.9260    0.0000 C   0  0
   34.6010   -7.5130    0.0000 C   0  0
   33.8860   -7.9260    0.0000 C   0  0
   33.1720   -7.5130    0.0000 C   0  0
   32.4570   -7.9260    0.0000 C   0  0
   31.7430   -7.5130    0.0000 C   0  0
   31.0280   -7.9260    0.0000 C   0  0
   30.3140   -7.5130    0.0000 C   0  0
   29.5990   -7.9260    0.0000 C   0  0
   28.8850   -7.5130    0.0000 C   0  0
   28.1700   -7.9260    0.0000 C   0  0
   27.4560   -7.5130    0.0000 C   0  0
   26.7420   -7.9260    0.0000 C   0  0
   26.0270   -7.5130    0.0000 C   0  0
   26.0270   -6.6880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/24:0)

> <Source_Id>
HMDB09145

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15818

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.5400   -1.4900    0.0000 C   0  0
   25.5400   -0.6650    0.0000 C   0  0  1  0  0  0
   24.8260   -0.2520    0.0000 C   0  0
   24.8260   -1.9020    0.0000 O   0  0
   24.1110   -0.6650    0.0000 O   0  0
   26.2550   -0.2520    0.0000 O   0  0
   24.8260   -2.7270    0.0000 P   0  0
   24.0010   -2.7270    0.0000 O   0  0
   25.6510   -2.7270    0.0000 O   0  0
   24.8260   -3.5520    0.0000 O   0  0
   24.1110   -3.9650    0.0000 C   0  0
   24.1110   -4.7900    0.0000 C   0  0
   23.3970   -5.2020    0.0000 N   0  0
   19.1100    5.5230    0.0000 C   0  0
   19.1100    4.6980    0.0000 C   0  0
   19.8240    4.2850    0.0000 C   0  0
   19.8240    3.4600    0.0000 C   0  0
   20.5390    3.0480    0.0000 C   0  0
   20.5390    2.2230    0.0000 C   0  0
   19.8240    1.8100    0.0000 C   0  0
   19.1100    2.2230    0.0000 C   0  0
   18.3960    1.8100    0.0000 C   0  0
   18.3960    0.9850    0.0000 C   0  0
   19.1100    0.5730    0.0000 C   0  0
   19.1100   -0.2520    0.0000 C   0  0
   19.8240   -0.6650    0.0000 C   0  0
   20.5390   -0.2520    0.0000 C   0  0
   21.2530   -0.6650    0.0000 C   0  0
   21.9680   -0.2520    0.0000 C   0  0
   22.6820   -0.6650    0.0000 C   0  0
   23.3970   -0.2520    0.0000 C   0  0
   23.3970    0.5730    0.0000 O   0  0
   42.6880    0.9850    0.0000 C   0  0
   41.9730    0.5730    0.0000 C   0  0
   41.2590    0.9850    0.0000 C   0  0
   40.5440    0.5730    0.0000 C   0  0
   39.8300    0.9850    0.0000 C   0  0
   39.1150    0.5730    0.0000 C   0  0
   38.4010    0.9850    0.0000 C   0  0
   37.6860    0.5730    0.0000 C   0  0
   37.6860   -0.2520    0.0000 C   0  0
   36.9720   -0.6650    0.0000 C   0  0
   36.2570   -0.2520    0.0000 C   0  0
   35.5430   -0.6650    0.0000 C   0  0
   34.8280   -0.2520    0.0000 C   0  0
   34.1140   -0.6650    0.0000 C   0  0
   33.3990   -0.2520    0.0000 C   0  0
   32.6850   -0.6650    0.0000 C   0  0
   31.9700   -0.2520    0.0000 C   0  0
   31.2560   -0.6650    0.0000 C   0  0
   30.5420   -0.2520    0.0000 C   0  0
   29.8270   -0.6650    0.0000 C   0  0
   29.1130   -0.2520    0.0000 C   0  0
   28.3980   -0.6650    0.0000 C   0  0
   27.6840   -0.2520    0.0000 C   0  0
   26.9690   -0.6650    0.0000 C   0  0
   26.9690   -1.4900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/24:1(15Z))

> <Source_Id>
HMDB09146

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15819

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.3480   -1.6580    0.0000 C   0  0
   16.5980   -1.3160    0.0000 C   0  0  1  0  0  0
   15.9260   -1.7950    0.0000 C   0  0
   18.0200   -1.1790    0.0000 O   0  0
   15.1750   -1.4530    0.0000 O   0  0
   16.5190   -0.4950    0.0000 O   0  0
   18.7710   -1.5210    0.0000 P   0  0
   19.1130   -0.7700    0.0000 O   0  0
   18.4290   -2.2720    0.0000 O   0  0
   19.5220   -1.8630    0.0000 O   0  0
   20.1930   -1.3840    0.0000 C   0  0
   20.9440   -1.7260    0.0000 C   0  0
   21.6160   -1.2470    0.0000 N   0  0
   13.1600   -2.8900    0.0000 C   0  0
   12.4890   -3.3690    0.0000 C   0  0
   12.5680   -4.1900    0.0000 C   0  0
   11.8960   -4.6690    0.0000 C   0  0
   11.9750   -5.4900    0.0000 C   0  0
   11.3030   -5.9690    0.0000 C   0  0
   10.5530   -5.6270    0.0000 C   0  0
   10.4740   -4.8060    0.0000 C   0  0
    9.7230   -4.4640    0.0000 C   0  0
    9.6440   -3.6430    0.0000 C   0  0
   10.3160   -3.1640    0.0000 C   0  0
   10.2370   -2.3420    0.0000 C   0  0
   10.9080   -1.8630    0.0000 C   0  0
   11.6590   -2.2060    0.0000 C   0  0
   12.3310   -1.7260    0.0000 C   0  0
   13.0810   -2.0690    0.0000 C   0  0
   13.7530   -1.5900    0.0000 C   0  0
   14.5040   -1.9320    0.0000 C   0  0
   14.5830   -2.7530    0.0000 O   0  0
   15.7680   -0.1520    0.0000 C   0  0
   15.6890    0.6690    0.0000 C   0  0
   16.3610    1.1480    0.0000 C   0  0
   17.1110    0.8060    0.0000 C   0  0
   17.7830    1.2850    0.0000 C   0  0
   18.5340    0.9420    0.0000 C   0  0
   19.2060    1.4220    0.0000 C   0  0
   19.9560    1.0790    0.0000 C   0  0
   20.6280    1.5580    0.0000 C   0  0
   21.3790    1.2160    0.0000 C   0  0
   22.0500    1.6950    0.0000 C   0  0
   22.8010    1.3530    0.0000 C   0  0
   23.4730    1.8320    0.0000 C   0  0
   24.2230    1.4900    0.0000 C   0  0
   24.8950    1.9690    0.0000 C   0  0
   25.6460    1.6270    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/dm16:0)

> <Source_Id>
HMDB09147

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15820

> <Molecular_Formula>
C39H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.504641

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.3100   -8.8580    0.0000 C   0  0
   14.5960   -8.4460    0.0000 C   0  0  1  0  0  0
   13.8810   -8.8580    0.0000 C   0  0
   16.0250   -8.4460    0.0000 O   0  0
   13.1670   -8.4460    0.0000 O   0  0
   14.5960   -7.6210    0.0000 O   0  0
   16.7390   -8.8580    0.0000 P   0  0
   17.1520   -8.1440    0.0000 O   0  0
   16.3270   -9.5730    0.0000 O   0  0
   17.4540   -9.2710    0.0000 O   0  0
   18.1680   -8.8580    0.0000 C   0  0
   18.8830   -9.2710    0.0000 C   0  0
   19.5970   -8.8580    0.0000 N   0  0
   11.0240   -9.6830    0.0000 C   0  0
   10.3090  -10.0960    0.0000 C   0  0
   10.3090  -10.9210    0.0000 C   0  0
    9.5950  -11.3330    0.0000 C   0  0
    9.5950  -12.1580    0.0000 C   0  0
    8.8800  -12.5710    0.0000 C   0  0
    8.1660  -12.1580    0.0000 C   0  0
    8.1660  -11.3330    0.0000 C   0  0
    7.4510  -10.9210    0.0000 C   0  0
    7.4510  -10.0960    0.0000 C   0  0
    8.1660   -9.6830    0.0000 C   0  0
    8.1660   -8.8580    0.0000 C   0  0
    8.8800   -8.4460    0.0000 C   0  0
    9.5950   -8.8580    0.0000 C   0  0
   10.3090   -8.4460    0.0000 C   0  0
   11.0240   -8.8580    0.0000 C   0  0
   11.7380   -8.4460    0.0000 C   0  0
   12.4520   -8.8580    0.0000 C   0  0
   12.4520   -9.6830    0.0000 O   0  0
   13.8810   -7.2080    0.0000 C   0  0
   13.8810   -6.3830    0.0000 C   0  0
   14.5960   -5.9710    0.0000 C   0  0
   15.3100   -6.3830    0.0000 C   0  0
   16.0250   -5.9710    0.0000 C   0  0
   16.7390   -6.3830    0.0000 C   0  0
   17.4540   -5.9710    0.0000 C   0  0
   18.1680   -6.3830    0.0000 C   0  0
   18.8830   -5.9710    0.0000 C   0  0
   19.5970   -6.3830    0.0000 C   0  0
   20.3120   -5.9710    0.0000 C   0  0
   21.0260   -6.3830    0.0000 C   0  0
   21.7410   -5.9710    0.0000 C   0  0
   22.4550   -6.3830    0.0000 C   0  0
   23.1700   -5.9710    0.0000 C   0  0
   23.8840   -6.3830    0.0000 C   0  0
   24.5980   -5.9710    0.0000 C   0  0
   25.3130   -6.3830    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/dm18:0)

> <Source_Id>
HMDB09148

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15821

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.1310   -2.8540    0.0000 C   0  0
   16.3800   -2.5120    0.0000 C   0  0  1  0  0  0
   15.7080   -2.9910    0.0000 C   0  0
   17.8020   -2.3750    0.0000 O   0  0
   14.9580   -2.6490    0.0000 O   0  0
   16.3010   -1.6910    0.0000 O   0  0
   18.5530   -2.7170    0.0000 P   0  0
   18.8950   -1.9670    0.0000 O   0  0
   18.2110   -3.4680    0.0000 O   0  0
   19.3040   -3.0600    0.0000 O   0  0
   19.9750   -2.5800    0.0000 C   0  0
   20.7260   -2.9230    0.0000 C   0  0
   21.3980   -2.4440    0.0000 N   0  0
   12.9420   -4.0860    0.0000 C   0  0
   12.2710   -4.5650    0.0000 C   0  0
   12.3500   -5.3860    0.0000 C   0  0
   11.6780   -5.8650    0.0000 C   0  0
   11.7570   -6.6860    0.0000 C   0  0
   11.0860   -7.1660    0.0000 C   0  0
   10.3350   -6.8230    0.0000 C   0  0
   10.2560   -6.0020    0.0000 C   0  0
    9.5050   -5.6600    0.0000 C   0  0
    9.4260   -4.8390    0.0000 C   0  0
   10.0980   -4.3600    0.0000 C   0  0
   10.0190   -3.5380    0.0000 C   0  0
   10.6900   -3.0600    0.0000 C   0  0
   11.4410   -3.4020    0.0000 C   0  0
   12.1130   -2.9230    0.0000 C   0  0
   12.8640   -3.2650    0.0000 C   0  0
   13.5350   -2.7860    0.0000 C   0  0
   14.2860   -3.1280    0.0000 C   0  0
   14.3650   -3.9490    0.0000 O   0  0
   15.5500   -1.3490    0.0000 C   0  0
   15.4710   -0.5270    0.0000 C   0  0
   16.1430   -0.0480    0.0000 C   0  0
   16.0640    0.7730    0.0000 C   0  0
   16.7360    1.2520    0.0000 C   0  0
   16.6560    2.0730    0.0000 C   0  0
   17.3280    2.5520    0.0000 C   0  0
   17.2490    3.3730    0.0000 C   0  0
   17.9210    3.8520    0.0000 C   0  0
   17.8420    4.6740    0.0000 C   0  0
   18.5140    5.1530    0.0000 C   0  0
   19.2640    4.8100    0.0000 C   0  0
   19.3430    3.9890    0.0000 C   0  0
   18.6720    3.5100    0.0000 C   0  0
   18.7500    2.6890    0.0000 C   0  0
   18.0790    2.2100    0.0000 C   0  0
   18.1580    1.3890    0.0000 C   0  0
   17.4860    0.9100    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/dm18:1(11Z))

> <Source_Id>
HMDB09149

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15822

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.4700   -2.5740    0.0000 C   0  0
   16.7200   -2.2320    0.0000 C   0  0  1  0  0  0
   16.0480   -2.7110    0.0000 C   0  0
   18.1420   -2.0950    0.0000 O   0  0
   15.2970   -2.3690    0.0000 O   0  0
   16.6410   -1.4110    0.0000 O   0  0
   18.8930   -2.4370    0.0000 P   0  0
   19.2350   -1.6860    0.0000 O   0  0
   18.5500   -3.1880    0.0000 O   0  0
   19.6430   -2.7790    0.0000 O   0  0
   20.3150   -2.3000    0.0000 C   0  0
   21.0660   -2.6420    0.0000 C   0  0
   21.7370   -2.1630    0.0000 N   0  0
   13.2820   -3.8060    0.0000 C   0  0
   12.6100   -4.2850    0.0000 C   0  0
   12.6900   -5.1060    0.0000 C   0  0
   12.0180   -5.5850    0.0000 C   0  0
   12.0970   -6.4060    0.0000 C   0  0
   11.4250   -6.8850    0.0000 C   0  0
   10.6740   -6.5430    0.0000 C   0  0
   10.5960   -5.7220    0.0000 C   0  0
    9.8450   -5.3800    0.0000 C   0  0
    9.7660   -4.5590    0.0000 C   0  0
   10.4380   -4.0800    0.0000 C   0  0
   10.3580   -3.2580    0.0000 C   0  0
   11.0300   -2.7790    0.0000 C   0  0
   11.7810   -3.1220    0.0000 C   0  0
   12.4520   -2.6420    0.0000 C   0  0
   13.2030   -2.9850    0.0000 C   0  0
   13.8750   -2.5060    0.0000 C   0  0
   14.6260   -2.8480    0.0000 C   0  0
   14.7050   -3.6690    0.0000 O   0  0
   15.8900   -1.0680    0.0000 C   0  0
   15.8110   -0.2470    0.0000 C   0  0
   16.4820    0.2320    0.0000 C   0  0
   16.4040    1.0530    0.0000 C   0  0
   17.0750    1.5320    0.0000 C   0  0
   16.9960    2.3530    0.0000 C   0  0
   17.6680    2.8320    0.0000 C   0  0
   17.5890    3.6540    0.0000 C   0  0
   18.2600    4.1320    0.0000 C   0  0
   19.0110    3.7900    0.0000 C   0  0
   19.0900    2.9690    0.0000 C   0  0
   18.4190    2.4900    0.0000 C   0  0
   18.4980    1.6690    0.0000 C   0  0
   17.8260    1.1900    0.0000 C   0  0
   17.9050    0.3690    0.0000 C   0  0
   17.2330   -0.1100    0.0000 C   0  0
   17.3120   -0.9320    0.0000 C   0  0
   18.0630   -1.2740    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:3(6Z,9Z,12Z)/dm18:1(9Z))

> <Source_Id>
HMDB09150

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(6Z,9Z,12Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15823

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   29.0920   -7.1640    0.0000 C   0  0
   29.0920   -7.9890    0.0000 C   0  0  1  0  0  0
   28.3780   -8.4020    0.0000 C   0  0
   29.8070   -6.7520    0.0000 O   0  0
   27.6640   -7.9890    0.0000 O   0  0
   29.8070   -8.4020    0.0000 O   0  0
   29.8070   -5.9260    0.0000 P   0  0
   28.9820   -5.9260    0.0000 O   0  0
   30.6320   -5.9260    0.0000 O   0  0
   29.8070   -5.1020    0.0000 O   0  0
   30.5210   -4.6890    0.0000 C   0  0
   30.5210   -3.8640    0.0000 C   0  0
   31.2360   -3.4520    0.0000 N   0  0
   25.5200   -9.2260    0.0000 C   0  0
   24.8060   -9.6390    0.0000 C   0  0
   24.8060  -10.4640    0.0000 C   0  0
   24.0910  -10.8760    0.0000 C   0  0
   23.3770  -10.4640    0.0000 C   0  0
   22.6620  -10.8760    0.0000 C   0  0
   21.9480  -10.4640    0.0000 C   0  0
   21.9480   -9.6390    0.0000 C   0  0
   21.2330   -9.2260    0.0000 C   0  0
   21.2330   -8.4020    0.0000 C   0  0
   21.9480   -7.9890    0.0000 C   0  0
   22.6620   -8.4020    0.0000 C   0  0
   23.3770   -7.9890    0.0000 C   0  0
   24.0910   -8.4020    0.0000 C   0  0
   24.8060   -7.9890    0.0000 C   0  0
   25.5200   -8.4020    0.0000 C   0  0
   26.2340   -7.9890    0.0000 C   0  0
   26.9490   -8.4020    0.0000 C   0  0
   26.9490   -9.2260    0.0000 O   0  0
   39.8100   -8.4020    0.0000 C   0  0
   39.0950   -7.9890    0.0000 C   0  0
   38.3810   -8.4020    0.0000 C   0  0
   37.6660   -7.9890    0.0000 C   0  0
   36.9520   -8.4020    0.0000 C   0  0
   36.2370   -7.9890    0.0000 C   0  0
   35.5230   -8.4020    0.0000 C   0  0
   34.8080   -7.9890    0.0000 C   0  0
   34.0940   -8.4020    0.0000 C   0  0
   33.3790   -7.9890    0.0000 C   0  0
   32.6650   -8.4020    0.0000 C   0  0
   31.9500   -7.9890    0.0000 C   0  0
   31.2360   -8.4020    0.0000 C   0  0
   30.5210   -7.9890    0.0000 C   0  0
   30.5210   -7.1640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/14:0)

> <Source_Id>
HMDB09151

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15824

> <Molecular_Formula>
C37H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   27.3980   -3.9060    0.0000 C   0  0
   27.3980   -3.0810    0.0000 C   0  0  1  0  0  0
   26.6840   -2.6690    0.0000 C   0  0
   26.6840   -4.3190    0.0000 O   0  0
   25.9690   -3.0810    0.0000 O   0  0
   28.1130   -2.6690    0.0000 O   0  0
   26.6840   -5.1440    0.0000 P   0  0
   27.5090   -5.1440    0.0000 O   0  0
   25.8590   -5.1440    0.0000 O   0  0
   26.6840   -5.9690    0.0000 O   0  0
   25.9690   -6.3810    0.0000 C   0  0
   25.9690   -7.2060    0.0000 C   0  0
   25.2550   -7.6190    0.0000 N   0  0
   20.9680   -6.7940    0.0000 C   0  0
   20.2540   -6.3810    0.0000 C   0  0
   19.5390   -6.7940    0.0000 C   0  0
   18.8250   -6.3810    0.0000 C   0  0
   18.8250   -5.5560    0.0000 C   0  0
   18.1100   -5.1440    0.0000 C   0  0
   18.1100   -4.3190    0.0000 C   0  0
   18.8250   -3.9060    0.0000 C   0  0
   18.8250   -3.0810    0.0000 C   0  0
   19.5390   -2.6690    0.0000 C   0  0
   20.2540   -3.0810    0.0000 C   0  0
   20.9680   -2.6690    0.0000 C   0  0
   21.6820   -3.0810    0.0000 C   0  0
   22.3970   -2.6690    0.0000 C   0  0
   23.1110   -3.0810    0.0000 C   0  0
   23.8260   -2.6690    0.0000 C   0  0
   24.5400   -3.0810    0.0000 C   0  0
   25.2550   -2.6690    0.0000 C   0  0
   25.2550   -1.8440    0.0000 O   0  0
   33.8280   -0.1940    0.0000 C   0  0
   34.5430   -0.6060    0.0000 C   0  0
   34.5430   -1.4310    0.0000 C   0  0
   35.2570   -1.8440    0.0000 C   0  0
   35.2570   -2.6690    0.0000 C   0  0
   34.5430   -3.0810    0.0000 C   0  0
   33.8280   -2.6690    0.0000 C   0  0
   33.1140   -3.0810    0.0000 C   0  0
   32.4000   -2.6690    0.0000 C   0  0
   31.6850   -3.0810    0.0000 C   0  0
   30.9710   -2.6690    0.0000 C   0  0
   30.2560   -3.0810    0.0000 C   0  0
   29.5420   -2.6690    0.0000 C   0  0
   28.8270   -3.0810    0.0000 C   0  0
   28.8270   -3.9060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/14:1(9Z))

> <Source_Id>
HMDB09152

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15825

> <Molecular_Formula>
C37H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.452606

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   27.7290   -3.8090    0.0000 C   0  0
   27.7290   -2.9840    0.0000 C   0  0  1  0  0  0
   27.0140   -2.5710    0.0000 C   0  0
   27.0140   -4.2210    0.0000 O   0  0
   26.3000   -2.9840    0.0000 O   0  0
   28.4430   -2.5710    0.0000 O   0  0
   27.0140   -5.0460    0.0000 P   0  0
   27.8400   -5.0460    0.0000 O   0  0
   26.1900   -5.0460    0.0000 O   0  0
   27.0140   -5.8710    0.0000 O   0  0
   26.3000   -6.2840    0.0000 C   0  0
   26.3000   -7.1090    0.0000 C   0  0
   25.5860   -7.5210    0.0000 N   0  0
   21.2990   -6.6960    0.0000 C   0  0
   20.5840   -6.2840    0.0000 C   0  0
   19.8700   -6.6960    0.0000 C   0  0
   19.1550   -6.2840    0.0000 C   0  0
   19.1550   -5.4590    0.0000 C   0  0
   18.4410   -5.0460    0.0000 C   0  0
   18.4410   -4.2210    0.0000 C   0  0
   19.1550   -3.8090    0.0000 C   0  0
   19.1550   -2.9840    0.0000 C   0  0
   19.8700   -2.5710    0.0000 C   0  0
   20.5840   -2.9840    0.0000 C   0  0
   21.2990   -2.5710    0.0000 C   0  0
   22.0130   -2.9840    0.0000 C   0  0
   22.7280   -2.5710    0.0000 C   0  0
   23.4420   -2.9840    0.0000 C   0  0
   24.1570   -2.5710    0.0000 C   0  0
   24.8710   -2.9840    0.0000 C   0  0
   25.5860   -2.5710    0.0000 C   0  0
   25.5860   -1.7460    0.0000 O   0  0
   39.1600   -2.9840    0.0000 C   0  0
   38.4460   -2.5710    0.0000 C   0  0
   37.7320   -2.9840    0.0000 C   0  0
   37.0170   -2.5710    0.0000 C   0  0
   36.3030   -2.9840    0.0000 C   0  0
   35.5880   -2.5710    0.0000 C   0  0
   34.8740   -2.9840    0.0000 C   0  0
   34.1590   -2.5710    0.0000 C   0  0
   33.4450   -2.9840    0.0000 C   0  0
   32.7300   -2.5710    0.0000 C   0  0
   32.0160   -2.9840    0.0000 C   0  0
   31.3010   -2.5710    0.0000 C   0  0
   30.5870   -2.9840    0.0000 C   0  0
   29.8720   -2.5710    0.0000 C   0  0
   29.1580   -2.9840    0.0000 C   0  0
   29.1580   -3.8090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/15:0)

> <Source_Id>
HMDB09153

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15826

> <Molecular_Formula>
C38H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   29.2140   -7.4400    0.0000 C   0  0
   29.2140   -8.2650    0.0000 C   0  0  1  0  0  0
   28.4990   -8.6780    0.0000 C   0  0
   29.9280   -7.0280    0.0000 O   0  0
   27.7840   -8.2650    0.0000 O   0  0
   29.9280   -8.6780    0.0000 O   0  0
   29.9280   -6.2030    0.0000 P   0  0
   29.1030   -6.2030    0.0000 O   0  0
   30.7530   -6.2030    0.0000 O   0  0
   29.9280   -5.3780    0.0000 O   0  0
   30.6420   -4.9650    0.0000 C   0  0
   30.6420   -4.1400    0.0000 C   0  0
   31.3570   -3.7280    0.0000 N   0  0
   25.6410   -9.5030    0.0000 C   0  0
   24.9270   -9.9150    0.0000 C   0  0
   24.9270  -10.7400    0.0000 C   0  0
   24.2120  -11.1530    0.0000 C   0  0
   23.4980  -10.7400    0.0000 C   0  0
   22.7830  -11.1530    0.0000 C   0  0
   22.0690  -10.7400    0.0000 C   0  0
   22.0690   -9.9150    0.0000 C   0  0
   21.3540   -9.5030    0.0000 C   0  0
   21.3540   -8.6780    0.0000 C   0  0
   22.0690   -8.2650    0.0000 C   0  0
   22.7830   -8.6780    0.0000 C   0  0
   23.4980   -8.2650    0.0000 C   0  0
   24.2120   -8.6780    0.0000 C   0  0
   24.9270   -8.2650    0.0000 C   0  0
   25.6410   -8.6780    0.0000 C   0  0
   26.3560   -8.2650    0.0000 C   0  0
   27.0700   -8.6780    0.0000 C   0  0
   27.0700   -9.5030    0.0000 O   0  0
   41.3600   -8.6780    0.0000 C   0  0
   40.6450   -8.2650    0.0000 C   0  0
   39.9300   -8.6780    0.0000 C   0  0
   39.2160   -8.2650    0.0000 C   0  0
   38.5020   -8.6780    0.0000 C   0  0
   37.7870   -8.2650    0.0000 C   0  0
   37.0730   -8.6780    0.0000 C   0  0
   36.3580   -8.2650    0.0000 C   0  0
   35.6440   -8.6780    0.0000 C   0  0
   34.9290   -8.2650    0.0000 C   0  0
   34.2150   -8.6780    0.0000 C   0  0
   33.5000   -8.2650    0.0000 C   0  0
   32.7860   -8.6780    0.0000 C   0  0
   32.0710   -8.2650    0.0000 C   0  0
   31.3570   -8.6780    0.0000 C   0  0
   30.6420   -8.2650    0.0000 C   0  0
   30.6420   -7.4400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/16:0)
LMGP02010047

> <Source_Id>
HMDB09154
LMGP02010047

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15827

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   27.2700   -3.6380    0.0000 C   0  0
   27.2700   -2.8130    0.0000 C   0  0  1  0  0  0
   26.5550   -2.4000    0.0000 C   0  0
   26.5550   -4.0510    0.0000 O   0  0
   25.8410   -2.8130    0.0000 O   0  0
   27.9840   -2.4000    0.0000 O   0  0
   26.5550   -4.8760    0.0000 P   0  0
   27.3800   -4.8760    0.0000 O   0  0
   25.7300   -4.8760    0.0000 O   0  0
   26.5550   -5.7000    0.0000 O   0  0
   25.8410   -6.1130    0.0000 C   0  0
   25.8410   -6.9380    0.0000 C   0  0
   25.1260   -7.3500    0.0000 N   0  0
   20.8400   -6.5260    0.0000 C   0  0
   20.1250   -6.1130    0.0000 C   0  0
   19.4110   -6.5260    0.0000 C   0  0
   18.6960   -6.1130    0.0000 C   0  0
   18.6960   -5.2880    0.0000 C   0  0
   17.9820   -4.8760    0.0000 C   0  0
   17.9820   -4.0510    0.0000 C   0  0
   18.6960   -3.6380    0.0000 C   0  0
   18.6960   -2.8130    0.0000 C   0  0
   19.4110   -2.4000    0.0000 C   0  0
   20.1250   -2.8130    0.0000 C   0  0
   20.8400   -2.4000    0.0000 C   0  0
   21.5540   -2.8130    0.0000 C   0  0
   22.2680   -2.4000    0.0000 C   0  0
   22.9830   -2.8130    0.0000 C   0  0
   23.6970   -2.4000    0.0000 C   0  0
   24.4120   -2.8130    0.0000 C   0  0
   25.1260   -2.4000    0.0000 C   0  0
   25.1260   -1.5760    0.0000 O   0  0
   32.9860    1.3120    0.0000 C   0  0
   33.7000    0.9000    0.0000 C   0  0
   33.7000    0.0740    0.0000 C   0  0
   34.4140   -0.3380    0.0000 C   0  0
   34.4140   -1.1630    0.0000 C   0  0
   35.1290   -1.5760    0.0000 C   0  0
   35.1290   -2.4000    0.0000 C   0  0
   34.4140   -2.8130    0.0000 C   0  0
   33.7000   -2.4000    0.0000 C   0  0
   32.9860   -2.8130    0.0000 C   0  0
   32.2710   -2.4000    0.0000 C   0  0
   31.5570   -2.8130    0.0000 C   0  0
   30.8420   -2.4000    0.0000 C   0  0
   30.1280   -2.8130    0.0000 C   0  0
   29.4130   -2.4000    0.0000 C   0  0
   28.6990   -2.8130    0.0000 C   0  0
   28.6990   -3.6380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/16:1(9Z))

> <Source_Id>
HMDB09155

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15828

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.3180   -7.7230    0.0000 C   0  0
   29.3180   -8.5480    0.0000 C   0  0  1  0  0  0
   28.6030   -8.9600    0.0000 C   0  0
   30.0320   -7.3100    0.0000 O   0  0
   27.8890   -8.5480    0.0000 O   0  0
   30.0320   -8.9600    0.0000 O   0  0
   30.0320   -6.4850    0.0000 P   0  0
   29.2070   -6.4850    0.0000 O   0  0
   30.8570   -6.4850    0.0000 O   0  0
   30.0320   -5.6600    0.0000 O   0  0
   30.7470   -5.2480    0.0000 C   0  0
   30.7470   -4.4230    0.0000 C   0  0
   31.4610   -4.0100    0.0000 N   0  0
   25.7450   -9.7850    0.0000 C   0  0
   25.0310  -10.1980    0.0000 C   0  0
   25.0310  -11.0230    0.0000 C   0  0
   24.3160  -11.4350    0.0000 C   0  0
   23.6020  -11.0230    0.0000 C   0  0
   22.8880  -11.4350    0.0000 C   0  0
   22.1730  -11.0230    0.0000 C   0  0
   22.1730  -10.1980    0.0000 C   0  0
   21.4590   -9.7850    0.0000 C   0  0
   21.4590   -8.9600    0.0000 C   0  0
   22.1730   -8.5480    0.0000 C   0  0
   22.8880   -8.9600    0.0000 C   0  0
   23.6020   -8.5480    0.0000 C   0  0
   24.3160   -8.9600    0.0000 C   0  0
   25.0310   -8.5480    0.0000 C   0  0
   25.7450   -8.9600    0.0000 C   0  0
   26.4600   -8.5480    0.0000 C   0  0
   27.1740   -8.9600    0.0000 C   0  0
   27.1740   -9.7850    0.0000 O   0  0
   42.8930   -8.9600    0.0000 C   0  0
   42.1780   -8.5480    0.0000 C   0  0
   41.4640   -8.9600    0.0000 C   0  0
   40.7490   -8.5480    0.0000 C   0  0
   40.0350   -8.9600    0.0000 C   0  0
   39.3200   -8.5480    0.0000 C   0  0
   38.6060   -8.9600    0.0000 C   0  0
   37.8910   -8.5480    0.0000 C   0  0
   37.1770   -8.9600    0.0000 C   0  0
   36.4620   -8.5480    0.0000 C   0  0
   35.7480   -8.9600    0.0000 C   0  0
   35.0340   -8.5480    0.0000 C   0  0
   34.3190   -8.9600    0.0000 C   0  0
   33.6050   -8.5480    0.0000 C   0  0
   32.8900   -8.9600    0.0000 C   0  0
   32.1760   -8.5480    0.0000 C   0  0
   31.4610   -8.9600    0.0000 C   0  0
   30.7470   -8.5480    0.0000 C   0  0
   30.7470   -7.7230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB09156

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15829

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.4060   -3.3770    0.0000 C   0  0
   27.4060   -2.5520    0.0000 C   0  0  1  0  0  0
   26.6910   -2.1390    0.0000 C   0  0
   26.6910   -3.7890    0.0000 O   0  0
   25.9760   -2.5520    0.0000 O   0  0
   28.1200   -2.1390    0.0000 O   0  0
   26.6910   -4.6140    0.0000 P   0  0
   27.5160   -4.6140    0.0000 O   0  0
   25.8660   -4.6140    0.0000 O   0  0
   26.6910   -5.4390    0.0000 O   0  0
   25.9760   -5.8520    0.0000 C   0  0
   25.9760   -6.6770    0.0000 C   0  0
   25.2620   -7.0890    0.0000 N   0  0
   20.9750   -6.2640    0.0000 C   0  0
   20.2610   -5.8520    0.0000 C   0  0
   19.5460   -6.2640    0.0000 C   0  0
   18.8320   -5.8520    0.0000 C   0  0
   18.8320   -5.0270    0.0000 C   0  0
   18.1170   -4.6140    0.0000 C   0  0
   18.1170   -3.7890    0.0000 C   0  0
   18.8320   -3.3770    0.0000 C   0  0
   18.8320   -2.5520    0.0000 C   0  0
   19.5460   -2.1390    0.0000 C   0  0
   20.2610   -2.5520    0.0000 C   0  0
   20.9750   -2.1390    0.0000 C   0  0
   21.6900   -2.5520    0.0000 C   0  0
   22.4040   -2.1390    0.0000 C   0  0
   23.1190   -2.5520    0.0000 C   0  0
   23.8330   -2.1390    0.0000 C   0  0
   24.5480   -2.5520    0.0000 C   0  0
   25.2620   -2.1390    0.0000 C   0  0
   25.2620   -1.3140    0.0000 O   0  0
   34.5500    1.5730    0.0000 C   0  0
   35.2650    1.1610    0.0000 C   0  0
   35.2650    0.3360    0.0000 C   0  0
   35.9790   -0.0770    0.0000 C   0  0
   35.9790   -0.9020    0.0000 C   0  0
   36.6940   -1.3140    0.0000 C   0  0
   36.6940   -2.1390    0.0000 C   0  0
   35.9790   -2.5520    0.0000 C   0  0
   35.2650   -2.1390    0.0000 C   0  0
   34.5500   -2.5520    0.0000 C   0  0
   33.8360   -2.1390    0.0000 C   0  0
   33.1210   -2.5520    0.0000 C   0  0
   32.4070   -2.1390    0.0000 C   0  0
   31.6920   -2.5520    0.0000 C   0  0
   30.9780   -2.1390    0.0000 C   0  0
   30.2630   -2.5520    0.0000 C   0  0
   29.5490   -2.1390    0.0000 C   0  0
   28.8340   -2.5520    0.0000 C   0  0
   28.8340   -3.3770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB09157

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15830

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.0480   -3.3630    0.0000 C   0  0
   27.0480   -2.5380    0.0000 C   0  0  1  0  0  0
   26.3340   -2.1250    0.0000 C   0  0
   26.3340   -3.7750    0.0000 O   0  0
   25.6200   -2.5380    0.0000 O   0  0
   27.7630   -2.1250    0.0000 O   0  0
   26.3340   -4.6000    0.0000 P   0  0
   27.1590   -4.6000    0.0000 O   0  0
   25.5090   -4.6000    0.0000 O   0  0
   26.3340   -5.4250    0.0000 O   0  0
   25.6200   -5.8380    0.0000 C   0  0
   25.6200   -6.6630    0.0000 C   0  0
   24.9050   -7.0750    0.0000 N   0  0
   20.6180   -6.2500    0.0000 C   0  0
   19.9040   -5.8380    0.0000 C   0  0
   19.1890   -6.2500    0.0000 C   0  0
   18.4750   -5.8380    0.0000 C   0  0
   18.4750   -5.0130    0.0000 C   0  0
   17.7600   -4.6000    0.0000 C   0  0
   17.7600   -3.7750    0.0000 C   0  0
   18.4750   -3.3630    0.0000 C   0  0
   18.4750   -2.5380    0.0000 C   0  0
   19.1890   -2.1250    0.0000 C   0  0
   19.9040   -2.5380    0.0000 C   0  0
   20.6180   -2.1250    0.0000 C   0  0
   21.3330   -2.5380    0.0000 C   0  0
   22.0470   -2.1250    0.0000 C   0  0
   22.7620   -2.5380    0.0000 C   0  0
   23.4760   -2.1250    0.0000 C   0  0
   24.1910   -2.5380    0.0000 C   0  0
   24.9050   -2.1250    0.0000 C   0  0
   24.9050   -1.3000    0.0000 O   0  0
   32.0500    2.8250    0.0000 C   0  0
   32.7640    2.4120    0.0000 C   0  0
   32.7640    1.5870    0.0000 C   0  0
   33.4790    1.1750    0.0000 C   0  0
   33.4790    0.3500    0.0000 C   0  0
   34.1930   -0.0630    0.0000 C   0  0
   34.1930   -0.8880    0.0000 C   0  0
   34.9080   -1.3000    0.0000 C   0  0
   34.9080   -2.1250    0.0000 C   0  0
   34.1930   -2.5380    0.0000 C   0  0
   33.4790   -2.1250    0.0000 C   0  0
   32.7640   -2.5380    0.0000 C   0  0
   32.0500   -2.1250    0.0000 C   0  0
   31.3350   -2.5380    0.0000 C   0  0
   30.6210   -2.1250    0.0000 C   0  0
   29.9060   -2.5380    0.0000 C   0  0
   29.1920   -2.1250    0.0000 C   0  0
   28.4770   -2.5380    0.0000 C   0  0
   28.4770   -3.3630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Source_Id>
HMDB09158

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15831

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.2150   -3.4320    0.0000 C   0  0
   27.2150   -2.6070    0.0000 C   0  0  1  0  0  0
   26.5010   -2.1940    0.0000 C   0  0
   26.5010   -3.8440    0.0000 O   0  0
   25.7860   -2.6070    0.0000 O   0  0
   27.9300   -2.1940    0.0000 O   0  0
   26.5010   -4.6690    0.0000 P   0  0
   27.3260   -4.6690    0.0000 O   0  0
   25.6760   -4.6690    0.0000 O   0  0
   26.5010   -5.4940    0.0000 O   0  0
   25.7860   -5.9070    0.0000 C   0  0
   25.7860   -6.7320    0.0000 C   0  0
   25.0720   -7.1440    0.0000 N   0  0
   20.7850   -6.3190    0.0000 C   0  0
   20.0700   -5.9070    0.0000 C   0  0
   19.3560   -6.3190    0.0000 C   0  0
   18.6410   -5.9070    0.0000 C   0  0
   18.6410   -5.0820    0.0000 C   0  0
   17.9270   -4.6690    0.0000 C   0  0
   17.9270   -3.8440    0.0000 C   0  0
   18.6410   -3.4320    0.0000 C   0  0
   18.6410   -2.6070    0.0000 C   0  0
   19.3560   -2.1940    0.0000 C   0  0
   20.0700   -2.6070    0.0000 C   0  0
   20.7850   -2.1940    0.0000 C   0  0
   21.4990   -2.6070    0.0000 C   0  0
   22.2140   -2.1940    0.0000 C   0  0
   22.9280   -2.6070    0.0000 C   0  0
   23.6430   -2.1940    0.0000 C   0  0
   24.3570   -2.6070    0.0000 C   0  0
   25.0720   -2.1940    0.0000 C   0  0
   25.0720   -1.3690    0.0000 O   0  0
   32.2160    0.2810    0.0000 C   0  0
   32.9310   -0.1320    0.0000 C   0  0
   33.6450    0.2810    0.0000 C   0  0
   34.3600   -0.1320    0.0000 C   0  0
   35.0740    0.2810    0.0000 C   0  0
   35.7890   -0.1320    0.0000 C   0  0
   35.7890   -0.9570    0.0000 C   0  0
   35.0740   -1.3690    0.0000 C   0  0
   35.0740   -2.1940    0.0000 C   0  0
   34.3600   -2.6070    0.0000 C   0  0
   33.6450   -2.1940    0.0000 C   0  0
   32.9310   -2.6070    0.0000 C   0  0
   32.2160   -2.1940    0.0000 C   0  0
   31.5020   -2.6070    0.0000 C   0  0
   30.7870   -2.1940    0.0000 C   0  0
   30.0730   -2.6070    0.0000 C   0  0
   29.3580   -2.1940    0.0000 C   0  0
   28.6440   -2.6070    0.0000 C   0  0
   28.6440   -3.4320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09159

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15832

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.6280   -6.7390    0.0000 C   0  0
   28.6280   -7.5640    0.0000 C   0  0  1  0  0  0
   27.9130   -7.9770    0.0000 C   0  0
   29.3420   -6.3270    0.0000 O   0  0
   27.1990   -7.5640    0.0000 O   0  0
   29.3420   -7.9770    0.0000 O   0  0
   29.3420   -5.5020    0.0000 P   0  0
   28.5170   -5.5020    0.0000 O   0  0
   30.1670   -5.5020    0.0000 O   0  0
   29.3420   -4.6770    0.0000 O   0  0
   30.0570   -4.2640    0.0000 C   0  0
   30.0570   -3.4390    0.0000 C   0  0
   30.7710   -3.0270    0.0000 N   0  0
   25.0550   -8.8020    0.0000 C   0  0
   24.3410   -9.2140    0.0000 C   0  0
   24.3410  -10.0390    0.0000 C   0  0
   23.6260  -10.4520    0.0000 C   0  0
   22.9120  -10.0390    0.0000 C   0  0
   22.1970  -10.4520    0.0000 C   0  0
   21.4830  -10.0390    0.0000 C   0  0
   21.4830   -9.2140    0.0000 C   0  0
   20.7680   -8.8020    0.0000 C   0  0
   20.7680   -7.9770    0.0000 C   0  0
   21.4830   -7.5640    0.0000 C   0  0
   22.1970   -7.9770    0.0000 C   0  0
   22.9120   -7.5640    0.0000 C   0  0
   23.6260   -7.9770    0.0000 C   0  0
   24.3410   -7.5640    0.0000 C   0  0
   25.0550   -7.9770    0.0000 C   0  0
   25.7700   -7.5640    0.0000 C   0  0
   26.4840   -7.9770    0.0000 C   0  0
   26.4840   -8.8020    0.0000 O   0  0
   31.4860   -6.7390    0.0000 C   0  0
   32.2000   -6.3270    0.0000 C   0  0
   32.2000   -5.5020    0.0000 C   0  0
   32.9140   -5.0890    0.0000 C   0  0
   32.9140   -4.2640    0.0000 C   0  0
   33.6290   -3.8520    0.0000 C   0  0
   34.3430   -4.2640    0.0000 C   0  0
   34.3430   -5.0890    0.0000 C   0  0
   35.0580   -5.5020    0.0000 C   0  0
   35.0580   -6.3270    0.0000 C   0  0
   34.3430   -6.7390    0.0000 C   0  0
   34.3430   -7.5640    0.0000 C   0  0
   33.6290   -7.9770    0.0000 C   0  0
   32.9140   -7.5640    0.0000 C   0  0
   32.2000   -7.9770    0.0000 C   0  0
   31.4860   -7.5640    0.0000 C   0  0
   30.7710   -7.9770    0.0000 C   0  0
   30.0570   -7.5640    0.0000 C   0  0
   30.0570   -6.7390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09160

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15833

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.6370   -3.7130    0.0000 C   0  0
   27.6370   -2.8880    0.0000 C   0  0  1  0  0  0
   26.9230   -2.4750    0.0000 C   0  0
   26.9230   -4.1250    0.0000 O   0  0
   26.2080   -2.8880    0.0000 O   0  0
   28.3520   -2.4750    0.0000 O   0  0
   26.9230   -4.9500    0.0000 P   0  0
   27.7480   -4.9500    0.0000 O   0  0
   26.0980   -4.9500    0.0000 O   0  0
   26.9230   -5.7750    0.0000 O   0  0
   26.2080   -6.1880    0.0000 C   0  0
   26.2080   -7.0130    0.0000 C   0  0
   25.4940   -7.4250    0.0000 N   0  0
   21.2070   -6.6000    0.0000 C   0  0
   20.4930   -6.1880    0.0000 C   0  0
   19.7780   -6.6000    0.0000 C   0  0
   19.0640   -6.1880    0.0000 C   0  0
   19.0640   -5.3630    0.0000 C   0  0
   18.3490   -4.9500    0.0000 C   0  0
   18.3490   -4.1250    0.0000 C   0  0
   19.0640   -3.7130    0.0000 C   0  0
   19.0640   -2.8880    0.0000 C   0  0
   19.7780   -2.4750    0.0000 C   0  0
   20.4930   -2.8880    0.0000 C   0  0
   21.2070   -2.4750    0.0000 C   0  0
   21.9220   -2.8880    0.0000 C   0  0
   22.6360   -2.4750    0.0000 C   0  0
   23.3510   -2.8880    0.0000 C   0  0
   24.0650   -2.4750    0.0000 C   0  0
   24.7800   -2.8880    0.0000 C   0  0
   25.4940   -2.4750    0.0000 C   0  0
   25.4940   -1.6500    0.0000 O   0  0
   33.3530    1.2370    0.0000 C   0  0
   34.0680    0.8250    0.0000 C   0  0
   34.7820    1.2370    0.0000 C   0  0
   35.4970    0.8250    0.0000 C   0  0
   35.4970    0.0000    0.0000 C   0  0
   36.2110   -0.4130    0.0000 C   0  0
   36.2110   -1.2380    0.0000 C   0  0
   35.4970   -1.6500    0.0000 C   0  0
   35.4970   -2.4750    0.0000 C   0  0
   34.7820   -2.8880    0.0000 C   0  0
   34.0680   -2.4750    0.0000 C   0  0
   33.3530   -2.8880    0.0000 C   0  0
   32.6390   -2.4750    0.0000 C   0  0
   31.9240   -2.8880    0.0000 C   0  0
   31.2100   -2.4750    0.0000 C   0  0
   30.4950   -2.8880    0.0000 C   0  0
   29.7810   -2.4750    0.0000 C   0  0
   29.0660   -2.8880    0.0000 C   0  0
   29.0660   -3.7130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09161

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15834

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.0500   -7.0040    0.0000 C   0  0
   29.0500   -7.8290    0.0000 C   0  0  1  0  0  0
   28.3360   -8.2420    0.0000 C   0  0
   29.7640   -6.5920    0.0000 O   0  0
   27.6210   -7.8290    0.0000 O   0  0
   29.7640   -8.2420    0.0000 O   0  0
   29.7640   -5.7670    0.0000 P   0  0
   28.9390   -5.7670    0.0000 O   0  0
   30.5890   -5.7670    0.0000 O   0  0
   29.7640   -4.9420    0.0000 O   0  0
   30.4790   -4.5290    0.0000 C   0  0
   30.4790   -3.7040    0.0000 C   0  0
   31.1930   -3.2920    0.0000 N   0  0
   25.4780   -9.0670    0.0000 C   0  0
   24.7630   -9.4790    0.0000 C   0  0
   24.7630  -10.3040    0.0000 C   0  0
   24.0490  -10.7170    0.0000 C   0  0
   23.3340  -10.3040    0.0000 C   0  0
   22.6200  -10.7170    0.0000 C   0  0
   21.9050  -10.3040    0.0000 C   0  0
   21.9050   -9.4790    0.0000 C   0  0
   21.1910   -9.0670    0.0000 C   0  0
   21.1910   -8.2420    0.0000 C   0  0
   21.9050   -7.8290    0.0000 C   0  0
   22.6200   -8.2420    0.0000 C   0  0
   23.3340   -7.8290    0.0000 C   0  0
   24.0490   -8.2420    0.0000 C   0  0
   24.7630   -7.8290    0.0000 C   0  0
   25.4780   -8.2420    0.0000 C   0  0
   26.1920   -7.8290    0.0000 C   0  0
   26.9060   -8.2420    0.0000 C   0  0
   26.9060   -9.0670    0.0000 O   0  0
   31.1930   -5.7670    0.0000 C   0  0
   31.9080   -5.3540    0.0000 C   0  0
   31.9080   -4.5290    0.0000 C   0  0
   32.6220   -4.1170    0.0000 C   0  0
   33.3370   -4.5290    0.0000 C   0  0
   34.0510   -4.1170    0.0000 C   0  0
   34.7660   -4.5290    0.0000 C   0  0
   34.7660   -5.3540    0.0000 C   0  0
   35.4800   -5.7670    0.0000 C   0  0
   35.4800   -6.5920    0.0000 C   0  0
   34.7660   -7.0040    0.0000 C   0  0
   34.7660   -7.8290    0.0000 C   0  0
   34.0510   -8.2420    0.0000 C   0  0
   33.3370   -7.8290    0.0000 C   0  0
   32.6220   -8.2420    0.0000 C   0  0
   31.9080   -7.8290    0.0000 C   0  0
   31.1930   -8.2420    0.0000 C   0  0
   30.4790   -7.8290    0.0000 C   0  0
   30.4790   -7.0040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15835

> <Molecular_Formula>
C41H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.468256

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.4070   -8.0110    0.0000 C   0  0
   29.4070   -8.8360    0.0000 C   0  0  1  0  0  0
   28.6930   -9.2480    0.0000 C   0  0
   30.1220   -7.5980    0.0000 O   0  0
   27.9780   -8.8360    0.0000 O   0  0
   30.1220   -9.2480    0.0000 O   0  0
   30.1220   -6.7730    0.0000 P   0  0
   29.2970   -6.7730    0.0000 O   0  0
   30.9470   -6.7730    0.0000 O   0  0
   30.1220   -5.9480    0.0000 O   0  0
   30.8360   -5.5360    0.0000 C   0  0
   30.8360   -4.7110    0.0000 C   0  0
   31.5510   -4.2980    0.0000 N   0  0
   25.8350  -10.0730    0.0000 C   0  0
   25.1200  -10.4860    0.0000 C   0  0
   25.1200  -11.3110    0.0000 C   0  0
   24.4060  -11.7230    0.0000 C   0  0
   23.6920  -11.3110    0.0000 C   0  0
   22.9770  -11.7230    0.0000 C   0  0
   22.2630  -11.3110    0.0000 C   0  0
   22.2630  -10.4860    0.0000 C   0  0
   21.5480  -10.0730    0.0000 C   0  0
   21.5480   -9.2480    0.0000 C   0  0
   22.2630   -8.8360    0.0000 C   0  0
   22.9770   -9.2480    0.0000 C   0  0
   23.6920   -8.8360    0.0000 C   0  0
   24.4060   -9.2480    0.0000 C   0  0
   25.1200   -8.8360    0.0000 C   0  0
   25.8350   -9.2480    0.0000 C   0  0
   26.5490   -8.8360    0.0000 C   0  0
   27.2640   -9.2480    0.0000 C   0  0
   27.2640  -10.0730    0.0000 O   0  0
   44.4110   -9.2480    0.0000 C   0  0
   43.6970   -8.8360    0.0000 C   0  0
   42.9820   -9.2480    0.0000 C   0  0
   42.2680   -8.8360    0.0000 C   0  0
   41.5530   -9.2480    0.0000 C   0  0
   40.8390   -8.8360    0.0000 C   0  0
   40.1240   -9.2480    0.0000 C   0  0
   39.4100   -8.8360    0.0000 C   0  0
   38.6950   -9.2480    0.0000 C   0  0
   37.9810   -8.8360    0.0000 C   0  0
   37.2660   -9.2480    0.0000 C   0  0
   36.5520   -8.8360    0.0000 C   0  0
   35.8380   -9.2480    0.0000 C   0  0
   35.1230   -8.8360    0.0000 C   0  0
   34.4090   -9.2480    0.0000 C   0  0
   33.6940   -8.8360    0.0000 C   0  0
   32.9800   -9.2480    0.0000 C   0  0
   32.2650   -8.8360    0.0000 C   0  0
   31.5510   -9.2480    0.0000 C   0  0
   30.8360   -8.8360    0.0000 C   0  0
   30.8360   -8.0110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:0)

> <Source_Id>
HMDB09163

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15836

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.1800   -3.0950    0.0000 C   0  0
   27.1800   -2.2700    0.0000 C   0  0  1  0  0  0
   26.4660   -1.8570    0.0000 C   0  0
   26.4660   -3.5070    0.0000 O   0  0
   25.7510   -2.2700    0.0000 O   0  0
   27.8950   -1.8570    0.0000 O   0  0
   26.4660   -4.3320    0.0000 P   0  0
   27.2910   -4.3320    0.0000 O   0  0
   25.6410   -4.3320    0.0000 O   0  0
   26.4660   -5.1570    0.0000 O   0  0
   25.7510   -5.5700    0.0000 C   0  0
   25.7510   -6.3950    0.0000 C   0  0
   25.0370   -6.8070    0.0000 N   0  0
   20.7500   -5.9820    0.0000 C   0  0
   20.0360   -5.5700    0.0000 C   0  0
   19.3210   -5.9820    0.0000 C   0  0
   18.6070   -5.5700    0.0000 C   0  0
   18.6070   -4.7450    0.0000 C   0  0
   17.8920   -4.3320    0.0000 C   0  0
   17.8920   -3.5070    0.0000 C   0  0
   18.6070   -3.0950    0.0000 C   0  0
   18.6070   -2.2700    0.0000 C   0  0
   19.3210   -1.8570    0.0000 C   0  0
   20.0360   -2.2700    0.0000 C   0  0
   20.7500   -1.8570    0.0000 C   0  0
   21.4650   -2.2700    0.0000 C   0  0
   22.1790   -1.8570    0.0000 C   0  0
   22.8940   -2.2700    0.0000 C   0  0
   23.6080   -1.8570    0.0000 C   0  0
   24.3220   -2.2700    0.0000 C   0  0
   25.0370   -1.8570    0.0000 C   0  0
   25.0370   -1.0320    0.0000 O   0  0
   33.6110    3.0930    0.0000 C   0  0
   34.3250    2.6800    0.0000 C   0  0
   34.3250    1.8550    0.0000 C   0  0
   35.0400    1.4430    0.0000 C   0  0
   35.0400    0.6180    0.0000 C   0  0
   35.7540    0.2050    0.0000 C   0  0
   35.7540   -0.6200    0.0000 C   0  0
   36.4680   -1.0320    0.0000 C   0  0
   36.4680   -1.8570    0.0000 C   0  0
   35.7540   -2.2700    0.0000 C   0  0
   35.0400   -1.8570    0.0000 C   0  0
   34.3250   -2.2700    0.0000 C   0  0
   33.6110   -1.8570    0.0000 C   0  0
   32.8960   -2.2700    0.0000 C   0  0
   32.1820   -1.8570    0.0000 C   0  0
   31.4670   -2.2700    0.0000 C   0  0
   30.7530   -1.8570    0.0000 C   0  0
   30.0380   -2.2700    0.0000 C   0  0
   29.3240   -1.8570    0.0000 C   0  0
   28.6090   -2.2700    0.0000 C   0  0
   28.6090   -3.0950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:1(11Z))

> <Source_Id>
HMDB09164

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15837

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.3410   -3.1610    0.0000 C   0  0
   27.3410   -2.3360    0.0000 C   0  0  1  0  0  0
   26.6260   -1.9240    0.0000 C   0  0
   26.6260   -3.5740    0.0000 O   0  0
   25.9120   -2.3360    0.0000 O   0  0
   28.0550   -1.9240    0.0000 O   0  0
   26.6260   -4.3990    0.0000 P   0  0
   27.4510   -4.3990    0.0000 O   0  0
   25.8010   -4.3990    0.0000 O   0  0
   26.6260   -5.2240    0.0000 O   0  0
   25.9120   -5.6360    0.0000 C   0  0
   25.9120   -6.4610    0.0000 C   0  0
   25.1970   -6.8740    0.0000 N   0  0
   20.9100   -6.0490    0.0000 C   0  0
   20.1960   -5.6360    0.0000 C   0  0
   19.4820   -6.0490    0.0000 C   0  0
   18.7670   -5.6360    0.0000 C   0  0
   18.7670   -4.8110    0.0000 C   0  0
   18.0530   -4.3990    0.0000 C   0  0
   18.0530   -3.5740    0.0000 C   0  0
   18.7670   -3.1610    0.0000 C   0  0
   18.7670   -2.3360    0.0000 C   0  0
   19.4820   -1.9240    0.0000 C   0  0
   20.1960   -2.3360    0.0000 C   0  0
   20.9100   -1.9240    0.0000 C   0  0
   21.6250   -2.3360    0.0000 C   0  0
   22.3390   -1.9240    0.0000 C   0  0
   23.0540   -2.3360    0.0000 C   0  0
   23.7680   -1.9240    0.0000 C   0  0
   24.4830   -2.3360    0.0000 C   0  0
   25.1970   -1.9240    0.0000 C   0  0
   25.1970   -1.0990    0.0000 O   0  0
   33.7710    0.5510    0.0000 C   0  0
   34.4860    0.1390    0.0000 C   0  0
   35.2000    0.5510    0.0000 C   0  0
   35.9140    0.1390    0.0000 C   0  0
   36.6290    0.5510    0.0000 C   0  0
   37.3430    0.1390    0.0000 C   0  0
   37.3430   -0.6860    0.0000 C   0  0
   36.6290   -1.0990    0.0000 C   0  0
   36.6290   -1.9240    0.0000 C   0  0
   35.9140   -2.3360    0.0000 C   0  0
   35.2000   -1.9240    0.0000 C   0  0
   34.4860   -2.3360    0.0000 C   0  0
   33.7710   -1.9240    0.0000 C   0  0
   33.0560   -2.3360    0.0000 C   0  0
   32.3420   -1.9240    0.0000 C   0  0
   31.6280   -2.3360    0.0000 C   0  0
   30.9130   -1.9240    0.0000 C   0  0
   30.1990   -2.3360    0.0000 C   0  0
   29.4840   -1.9240    0.0000 C   0  0
   28.7700   -2.3360    0.0000 C   0  0
   28.7700   -3.1610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09165

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15838

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.9160   -5.8300    0.0000 C   0  0
   16.1740   -6.1900    0.0000 C   0  0  1  0  0  0
   15.4910   -5.7270    0.0000 C   0  0
   17.5990   -6.2930    0.0000 O   0  0
   14.7480   -6.0870    0.0000 O   0  0
   16.1140   -7.0130    0.0000 O   0  0
   18.3410   -5.9330    0.0000 P   0  0
   18.7010   -6.6750    0.0000 O   0  0
   17.9810   -5.1900    0.0000 O   0  0
   19.0830   -5.5730    0.0000 O   0  0
   19.7660   -6.0360    0.0000 C   0  0
   20.5090   -5.6760    0.0000 C   0  0
   21.1920   -6.1380    0.0000 N   0  0
    9.4930   -9.4300    0.0000 C   0  0
    8.8100   -8.9670    0.0000 C   0  0
    8.0680   -9.3270    0.0000 C   0  0
    7.3840   -8.8640    0.0000 C   0  0
    7.4440   -8.0410    0.0000 C   0  0
    6.7610   -7.5780    0.0000 C   0  0
    6.8200   -6.7560    0.0000 C   0  0
    7.5630   -6.3960    0.0000 C   0  0
    7.6220   -5.5730    0.0000 C   0  0
    8.3640   -5.2130    0.0000 C   0  0
    9.0470   -5.6760    0.0000 C   0  0
    9.7900   -5.3160    0.0000 C   0  0
   10.4720   -5.7780    0.0000 C   0  0
   11.2150   -5.4180    0.0000 C   0  0
   11.8980   -5.8810    0.0000 C   0  0
   12.6400   -5.5210    0.0000 C   0  0
   13.3230   -5.9840    0.0000 C   0  0
   14.0650   -5.6240    0.0000 C   0  0
   14.1250   -4.8010    0.0000 O   0  0
   22.2600  -11.1780    0.0000 C   0  0
   21.5180  -11.5380    0.0000 C   0  0
   20.8350  -11.0760    0.0000 C   0  0
   20.0930  -11.4360    0.0000 C   0  0
   19.4100  -10.9730    0.0000 C   0  0
   18.6680  -11.3330    0.0000 C   0  0
   17.9850  -10.8700    0.0000 C   0  0
   17.2420  -11.2300    0.0000 C   0  0
   17.1830  -12.0530    0.0000 C   0  0
   16.4410  -12.4130    0.0000 C   0  0
   15.7580  -11.9500    0.0000 C   0  0
   15.0160  -12.3100    0.0000 C   0  0
   14.3330  -11.8470    0.0000 C   0  0
   14.3920  -11.0240    0.0000 C   0  0
   13.7090  -10.5610    0.0000 C   0  0
   13.7680   -9.7380    0.0000 C   0  0
   14.5110   -9.3780    0.0000 C   0  0
   14.5700   -8.5560    0.0000 C   0  0
   15.3120   -8.1960    0.0000 C   0  0
   15.3720   -7.3730    0.0000 C   0  0
   14.6890   -6.9100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09166

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15839

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.6520   -6.7100    0.0000 C   0  0
   27.6520   -7.5350    0.0000 C   0  0  1  0  0  0
   26.9380   -7.9480    0.0000 C   0  0
   28.3670   -6.2980    0.0000 O   0  0
   26.2240   -7.5350    0.0000 O   0  0
   28.3670   -7.9480    0.0000 O   0  0
   28.3670   -5.4730    0.0000 P   0  0
   27.5420   -5.4730    0.0000 O   0  0
   29.1920   -5.4730    0.0000 O   0  0
   28.3670   -4.6480    0.0000 O   0  0
   29.0820   -4.2350    0.0000 C   0  0
   29.0820   -3.4100    0.0000 C   0  0
   29.7960   -2.9980    0.0000 N   0  0
   24.0800   -8.7730    0.0000 C   0  0
   23.3660   -9.1850    0.0000 C   0  0
   23.3660  -10.0100    0.0000 C   0  0
   22.6510  -10.4230    0.0000 C   0  0
   21.9370  -10.0100    0.0000 C   0  0
   21.2220  -10.4230    0.0000 C   0  0
   20.5080  -10.0100    0.0000 C   0  0
   20.5080   -9.1850    0.0000 C   0  0
   19.7930   -8.7730    0.0000 C   0  0
   19.7930   -7.9480    0.0000 C   0  0
   20.5080   -7.5350    0.0000 C   0  0
   21.2220   -7.9480    0.0000 C   0  0
   21.9370   -7.5350    0.0000 C   0  0
   22.6510   -7.9480    0.0000 C   0  0
   23.3660   -7.5350    0.0000 C   0  0
   24.0800   -7.9480    0.0000 C   0  0
   24.7950   -7.5350    0.0000 C   0  0
   25.5090   -7.9480    0.0000 C   0  0
   25.5090   -8.7730    0.0000 O   0  0
   31.9390   -6.7100    0.0000 C   0  0
   32.6540   -6.2980    0.0000 C   0  0
   32.6540   -5.4730    0.0000 C   0  0
   33.3680   -5.0600    0.0000 C   0  0
   33.3680   -4.2350    0.0000 C   0  0
   34.0830   -3.8230    0.0000 C   0  0
   34.7970   -4.2350    0.0000 C   0  0
   34.7970   -5.0600    0.0000 C   0  0
   35.5120   -5.4730    0.0000 C   0  0
   35.5120   -6.2980    0.0000 C   0  0
   34.7970   -6.7100    0.0000 C   0  0
   34.7970   -7.5350    0.0000 C   0  0
   34.0830   -7.9480    0.0000 C   0  0
   33.3680   -7.5350    0.0000 C   0  0
   32.6540   -7.9480    0.0000 C   0  0
   31.9390   -7.5350    0.0000 C   0  0
   31.2250   -7.9480    0.0000 C   0  0
   30.5100   -7.5350    0.0000 C   0  0
   29.7960   -7.9480    0.0000 C   0  0
   29.0820   -7.5350    0.0000 C   0  0
   29.0820   -6.7100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09167

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15840

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.3740   -5.6980    0.0000 C   0  0
   16.6320   -6.0580    0.0000 C   0  0  1  0  0  0
   15.9490   -5.5950    0.0000 C   0  0
   18.0570   -6.1600    0.0000 O   0  0
   15.2070   -5.9550    0.0000 O   0  0
   16.5720   -6.8800    0.0000 O   0  0
   18.7990   -5.8000    0.0000 P   0  0
   19.1590   -6.5430    0.0000 O   0  0
   18.4390   -5.0580    0.0000 O   0  0
   19.5420   -5.4400    0.0000 O   0  0
   20.2250   -5.9030    0.0000 C   0  0
   20.9670   -5.5430    0.0000 C   0  0
   21.6500   -6.0060    0.0000 N   0  0
    9.9510   -9.2980    0.0000 C   0  0
    9.2680   -8.8350    0.0000 C   0  0
    8.5260   -9.1950    0.0000 C   0  0
    7.8430   -8.7320    0.0000 C   0  0
    7.9020   -7.9090    0.0000 C   0  0
    7.2190   -7.4460    0.0000 C   0  0
    7.2790   -6.6230    0.0000 C   0  0
    8.0210   -6.2630    0.0000 C   0  0
    8.0800   -5.4400    0.0000 C   0  0
    8.8230   -5.0800    0.0000 C   0  0
    9.5060   -5.5430    0.0000 C   0  0
   10.2480   -5.1830    0.0000 C   0  0
   10.9310   -5.6460    0.0000 C   0  0
   11.6730   -5.2860    0.0000 C   0  0
   12.3560   -5.7490    0.0000 C   0  0
   13.0980   -5.3890    0.0000 C   0  0
   13.7810   -5.8520    0.0000 C   0  0
   14.5240   -5.4920    0.0000 C   0  0
   14.5830   -4.6690    0.0000 O   0  0
   15.5930  -10.5320    0.0000 C   0  0
   15.6520   -9.7090    0.0000 C   0  0
   16.3940   -9.3490    0.0000 C   0  0
   17.0770   -9.8120    0.0000 C   0  0
   17.8200   -9.4520    0.0000 C   0  0
   18.5020   -9.9150    0.0000 C   0  0
   18.4430  -10.7380    0.0000 C   0  0
   17.7010  -11.0980    0.0000 C   0  0
   17.6410  -11.9200    0.0000 C   0  0
   16.8990  -12.2800    0.0000 C   0  0
   16.2160  -11.8180    0.0000 C   0  0
   15.4740  -12.1780    0.0000 C   0  0
   14.7910  -11.7150    0.0000 C   0  0
   14.8500  -10.8920    0.0000 C   0  0
   14.1670  -10.4290    0.0000 C   0  0
   14.2270   -9.6060    0.0000 C   0  0
   14.9690   -9.2460    0.0000 C   0  0
   15.0280   -8.4230    0.0000 C   0  0
   15.7710   -8.0630    0.0000 C   0  0
   15.8300   -7.2400    0.0000 C   0  0
   15.1470   -6.7780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09168

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15841

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.1650   -7.3330    0.0000 C   0  0
   29.1650   -8.1580    0.0000 C   0  0  1  0  0  0
   28.4500   -8.5710    0.0000 C   0  0
   29.8800   -6.9210    0.0000 O   0  0
   27.7360   -8.1580    0.0000 O   0  0
   29.8800   -8.5710    0.0000 O   0  0
   29.8800   -6.0960    0.0000 P   0  0
   29.0540   -6.0960    0.0000 O   0  0
   30.7040   -6.0960    0.0000 O   0  0
   29.8800   -5.2710    0.0000 O   0  0
   30.5940   -4.8580    0.0000 C   0  0
   30.5940   -4.0330    0.0000 C   0  0
   31.3080   -3.6210    0.0000 N   0  0
   25.5930   -9.3960    0.0000 C   0  0
   24.8780   -9.8080    0.0000 C   0  0
   24.8780  -10.6330    0.0000 C   0  0
   24.1640  -11.0460    0.0000 C   0  0
   23.4490  -10.6330    0.0000 C   0  0
   22.7350  -11.0460    0.0000 C   0  0
   22.0200  -10.6330    0.0000 C   0  0
   22.0200   -9.8080    0.0000 C   0  0
   21.3060   -9.3960    0.0000 C   0  0
   21.3060   -8.5710    0.0000 C   0  0
   22.0200   -8.1580    0.0000 C   0  0
   22.7350   -8.5710    0.0000 C   0  0
   23.4490   -8.1580    0.0000 C   0  0
   24.1640   -8.5710    0.0000 C   0  0
   24.8780   -8.1580    0.0000 C   0  0
   25.5930   -8.5710    0.0000 C   0  0
   26.3070   -8.1580    0.0000 C   0  0
   27.0220   -8.5710    0.0000 C   0  0
   27.0220   -9.3960    0.0000 O   0  0
   32.7370   -6.0960    0.0000 C   0  0
   33.4520   -5.6830    0.0000 C   0  0
   33.4520   -4.8580    0.0000 C   0  0
   34.1660   -4.4460    0.0000 C   0  0
   34.8810   -4.8580    0.0000 C   0  0
   35.5950   -4.4460    0.0000 C   0  0
   36.3100   -4.8580    0.0000 C   0  0
   36.3100   -5.6830    0.0000 C   0  0
   37.0240   -6.0960    0.0000 C   0  0
   37.0240   -6.9210    0.0000 C   0  0
   36.3100   -7.3330    0.0000 C   0  0
   36.3100   -8.1580    0.0000 C   0  0
   35.5950   -8.5710    0.0000 C   0  0
   34.8810   -8.1580    0.0000 C   0  0
   34.1660   -8.5710    0.0000 C   0  0
   33.4520   -8.1580    0.0000 C   0  0
   32.7370   -8.5710    0.0000 C   0  0
   32.0230   -8.1580    0.0000 C   0  0
   31.3080   -8.5710    0.0000 C   0  0
   30.5940   -8.1580    0.0000 C   0  0
   30.5940   -7.3330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09169

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15842

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.7960   -6.1940    0.0000 C   0  0
   17.0540   -6.5540    0.0000 C   0  0  1  0  0  0
   16.3710   -6.0910    0.0000 C   0  0
   18.4790   -6.6570    0.0000 O   0  0
   15.6290   -6.4510    0.0000 O   0  0
   16.9950   -7.3770    0.0000 O   0  0
   19.2220   -6.2970    0.0000 P   0  0
   19.5820   -7.0390    0.0000 O   0  0
   18.8620   -5.5550    0.0000 O   0  0
   19.9640   -5.9370    0.0000 O   0  0
   20.6470   -6.4000    0.0000 C   0  0
   21.3890   -6.0400    0.0000 C   0  0
   22.0720   -6.5030    0.0000 N   0  0
   10.3730   -9.7940    0.0000 C   0  0
    9.6900   -9.3310    0.0000 C   0  0
    8.9480   -9.6910    0.0000 C   0  0
    8.2650   -9.2280    0.0000 C   0  0
    8.3250   -8.4060    0.0000 C   0  0
    7.6420   -7.9430    0.0000 C   0  0
    7.7010   -7.1200    0.0000 C   0  0
    8.4430   -6.7600    0.0000 C   0  0
    8.5030   -5.9370    0.0000 C   0  0
    9.2450   -5.5770    0.0000 C   0  0
    9.9280   -6.0400    0.0000 C   0  0
   10.6700   -5.6800    0.0000 C   0  0
   11.3530   -6.1430    0.0000 C   0  0
   12.0960   -5.7830    0.0000 C   0  0
   12.7780   -6.2460    0.0000 C   0  0
   13.5210   -5.8860    0.0000 C   0  0
   14.2040   -6.3480    0.0000 C   0  0
   14.9460   -5.9880    0.0000 C   0  0
   15.0050   -5.1660    0.0000 O   0  0
   16.8170   -9.8460    0.0000 C   0  0
   16.8760   -9.0230    0.0000 C   0  0
   17.6180   -8.6630    0.0000 C   0  0
   18.3010   -9.1260    0.0000 C   0  0
   18.2420   -9.9480    0.0000 C   0  0
   18.9250  -10.4110    0.0000 C   0  0
   18.8650  -11.2340    0.0000 C   0  0
   18.1230  -11.5940    0.0000 C   0  0
   18.0640  -12.4170    0.0000 C   0  0
   17.3210  -12.7770    0.0000 C   0  0
   16.6380  -12.3140    0.0000 C   0  0
   15.8960  -12.6740    0.0000 C   0  0
   15.2130  -12.2110    0.0000 C   0  0
   15.2730  -11.3880    0.0000 C   0  0
   14.5900  -10.9260    0.0000 C   0  0
   14.6490  -10.1030    0.0000 C   0  0
   15.3910   -9.7430    0.0000 C   0  0
   15.4510   -8.9200    0.0000 C   0  0
   16.1930   -8.5600    0.0000 C   0  0
   16.2520   -7.7370    0.0000 C   0  0
   15.5700   -7.2740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09170

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15843

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.4840   -8.3040    0.0000 C   0  0
   29.4840   -9.1290    0.0000 C   0  0  1  0  0  0
   28.7690   -9.5410    0.0000 C   0  0
   30.1980   -7.8910    0.0000 O   0  0
   28.0550   -9.1290    0.0000 O   0  0
   30.1980   -9.5410    0.0000 O   0  0
   30.1980   -7.0660    0.0000 P   0  0
   29.3730   -7.0660    0.0000 O   0  0
   31.0230   -7.0660    0.0000 O   0  0
   30.1980   -6.2410    0.0000 O   0  0
   30.9120   -5.8290    0.0000 C   0  0
   30.9120   -5.0040    0.0000 C   0  0
   31.6270   -4.5910    0.0000 N   0  0
   25.9110  -10.3660    0.0000 C   0  0
   25.1970  -10.7790    0.0000 C   0  0
   25.1970  -11.6040    0.0000 C   0  0
   24.4820  -12.0160    0.0000 C   0  0
   23.7680  -11.6040    0.0000 C   0  0
   23.0530  -12.0160    0.0000 C   0  0
   22.3390  -11.6040    0.0000 C   0  0
   22.3390  -10.7790    0.0000 C   0  0
   21.6240  -10.3660    0.0000 C   0  0
   21.6240   -9.5410    0.0000 C   0  0
   22.3390   -9.1290    0.0000 C   0  0
   23.0530   -9.5410    0.0000 C   0  0
   23.7680   -9.1290    0.0000 C   0  0
   24.4820   -9.5410    0.0000 C   0  0
   25.1970   -9.1290    0.0000 C   0  0
   25.9110   -9.5410    0.0000 C   0  0
   26.6260   -9.1290    0.0000 C   0  0
   27.3400   -9.5410    0.0000 C   0  0
   27.3400  -10.3660    0.0000 O   0  0
   45.9160   -9.5410    0.0000 C   0  0
   45.2020   -9.1290    0.0000 C   0  0
   44.4880   -9.5410    0.0000 C   0  0
   43.7730   -9.1290    0.0000 C   0  0
   43.0580   -9.5410    0.0000 C   0  0
   42.3440   -9.1290    0.0000 C   0  0
   41.6300   -9.5410    0.0000 C   0  0
   40.9150   -9.1290    0.0000 C   0  0
   40.2010   -9.5410    0.0000 C   0  0
   39.4860   -9.1290    0.0000 C   0  0
   38.7720   -9.5410    0.0000 C   0  0
   38.0570   -9.1290    0.0000 C   0  0
   37.3430   -9.5410    0.0000 C   0  0
   36.6280   -9.1290    0.0000 C   0  0
   35.9140   -9.5410    0.0000 C   0  0
   35.1990   -9.1290    0.0000 C   0  0
   34.4850   -9.5410    0.0000 C   0  0
   33.7700   -9.1290    0.0000 C   0  0
   33.0560   -9.5410    0.0000 C   0  0
   32.3420   -9.1290    0.0000 C   0  0
   31.6270   -9.5410    0.0000 C   0  0
   30.9120   -9.1290    0.0000 C   0  0
   30.9120   -8.3040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:0)

> <Source_Id>
HMDB09171

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15844

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.2960   -2.8200    0.0000 C   0  0
   27.2960   -1.9960    0.0000 C   0  0  1  0  0  0
   26.5810   -1.5830    0.0000 C   0  0
   26.5810   -3.2330    0.0000 O   0  0
   25.8670   -1.9960    0.0000 O   0  0
   28.0100   -1.5830    0.0000 O   0  0
   26.5810   -4.0580    0.0000 P   0  0
   27.4060   -4.0580    0.0000 O   0  0
   25.7560   -4.0580    0.0000 O   0  0
   26.5810   -4.8830    0.0000 O   0  0
   25.8670   -5.2960    0.0000 C   0  0
   25.8670   -6.1200    0.0000 C   0  0
   25.1520   -6.5330    0.0000 N   0  0
   20.8660   -5.7080    0.0000 C   0  0
   20.1510   -5.2960    0.0000 C   0  0
   19.4370   -5.7080    0.0000 C   0  0
   18.7220   -5.2960    0.0000 C   0  0
   18.7220   -4.4700    0.0000 C   0  0
   18.0080   -4.0580    0.0000 C   0  0
   18.0080   -3.2330    0.0000 C   0  0
   18.7220   -2.8200    0.0000 C   0  0
   18.7220   -1.9960    0.0000 C   0  0
   19.4370   -1.5830    0.0000 C   0  0
   20.1510   -1.9960    0.0000 C   0  0
   20.8660   -1.5830    0.0000 C   0  0
   21.5800   -1.9960    0.0000 C   0  0
   22.2950   -1.5830    0.0000 C   0  0
   23.0090   -1.9960    0.0000 C   0  0
   23.7240   -1.5830    0.0000 C   0  0
   24.4380   -1.9960    0.0000 C   0  0
   25.1520   -1.5830    0.0000 C   0  0
   25.1520   -0.7580    0.0000 O   0  0
   35.1550    3.3670    0.0000 C   0  0
   35.8700    2.9540    0.0000 C   0  0
   35.8700    2.1300    0.0000 C   0  0
   36.5840    1.7170    0.0000 C   0  0
   36.5840    0.8920    0.0000 C   0  0
   37.2980    0.4800    0.0000 C   0  0
   37.2980   -0.3460    0.0000 C   0  0
   38.0130   -0.7580    0.0000 C   0  0
   38.0130   -1.5830    0.0000 C   0  0
   37.2980   -1.9960    0.0000 C   0  0
   36.5840   -1.5830    0.0000 C   0  0
   35.8700   -1.9960    0.0000 C   0  0
   35.1550   -1.5830    0.0000 C   0  0
   34.4410   -1.9960    0.0000 C   0  0
   33.7260   -1.5830    0.0000 C   0  0
   33.0120   -1.9960    0.0000 C   0  0
   32.2970   -1.5830    0.0000 C   0  0
   31.5830   -1.9960    0.0000 C   0  0
   30.8680   -1.5830    0.0000 C   0  0
   30.1540   -1.9960    0.0000 C   0  0
   29.4390   -1.5830    0.0000 C   0  0
   28.7250   -1.9960    0.0000 C   0  0
   28.7250   -2.8200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:1(13Z))

> <Source_Id>
HMDB09172

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15845

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.8730   -3.2670    0.0000 C   0  0
   27.8730   -2.4420    0.0000 C   0  0  1  0  0  0
   27.1580   -2.0300    0.0000 C   0  0
   27.1580   -3.6800    0.0000 O   0  0
   26.4440   -2.4420    0.0000 O   0  0
   28.5870   -2.0300    0.0000 O   0  0
   27.1580   -4.5050    0.0000 P   0  0
   27.9830   -4.5050    0.0000 O   0  0
   26.3330   -4.5050    0.0000 O   0  0
   27.1580   -5.3300    0.0000 O   0  0
   26.4440   -5.7420    0.0000 C   0  0
   26.4440   -6.5670    0.0000 C   0  0
   25.7300   -6.9800    0.0000 N   0  0
   21.4430   -6.1550    0.0000 C   0  0
   20.7280   -5.7420    0.0000 C   0  0
   20.0140   -6.1550    0.0000 C   0  0
   19.2990   -5.7420    0.0000 C   0  0
   19.2990   -4.9170    0.0000 C   0  0
   18.5850   -4.5050    0.0000 C   0  0
   18.5850   -3.6800    0.0000 C   0  0
   19.2990   -3.2670    0.0000 C   0  0
   19.2990   -2.4420    0.0000 C   0  0
   20.0140   -2.0300    0.0000 C   0  0
   20.7280   -2.4420    0.0000 C   0  0
   21.4430   -2.0300    0.0000 C   0  0
   22.1570   -2.4420    0.0000 C   0  0
   22.8720   -2.0300    0.0000 C   0  0
   23.5860   -2.4420    0.0000 C   0  0
   24.3000   -2.0300    0.0000 C   0  0
   25.0150   -2.4420    0.0000 C   0  0
   25.7300   -2.0300    0.0000 C   0  0
   25.7300   -1.2050    0.0000 O   0  0
   35.7320    0.4450    0.0000 C   0  0
   36.4460    0.0330    0.0000 C   0  0
   37.1610    0.4450    0.0000 C   0  0
   37.8760    0.0330    0.0000 C   0  0
   38.5900    0.4450    0.0000 C   0  0
   39.3040    0.0330    0.0000 C   0  0
   39.3040   -0.7920    0.0000 C   0  0
   38.5900   -1.2050    0.0000 C   0  0
   38.5900   -2.0300    0.0000 C   0  0
   37.8760   -2.4420    0.0000 C   0  0
   37.1610   -2.0300    0.0000 C   0  0
   36.4460   -2.4420    0.0000 C   0  0
   35.7320   -2.0300    0.0000 C   0  0
   35.0180   -2.4420    0.0000 C   0  0
   34.3030   -2.0300    0.0000 C   0  0
   33.5890   -2.4420    0.0000 C   0  0
   32.8740   -2.0300    0.0000 C   0  0
   32.1600   -2.4420    0.0000 C   0  0
   31.4450   -2.0300    0.0000 C   0  0
   30.7310   -2.4420    0.0000 C   0  0
   30.0160   -2.0300    0.0000 C   0  0
   29.3020   -2.4420    0.0000 C   0  0
   29.3020   -3.2670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09173

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15846

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.8120   -3.5300    0.0000 C   0  0
   26.8120   -2.7050    0.0000 C   0  0  1  0  0  0
   26.0980   -2.2920    0.0000 C   0  0
   26.0980   -3.9420    0.0000 O   0  0
   25.3830   -2.7050    0.0000 O   0  0
   27.5270   -2.2920    0.0000 O   0  0
   26.0980   -4.7670    0.0000 P   0  0
   26.9230   -4.7670    0.0000 O   0  0
   25.2730   -4.7670    0.0000 O   0  0
   26.0980   -5.5920    0.0000 O   0  0
   25.3830   -6.0050    0.0000 C   0  0
   25.3830   -6.8300    0.0000 C   0  0
   24.6690   -7.2420    0.0000 N   0  0
   20.3820   -6.4170    0.0000 C   0  0
   19.6680   -6.0050    0.0000 C   0  0
   18.9530   -6.4170    0.0000 C   0  0
   18.2380   -6.0050    0.0000 C   0  0
   18.2380   -5.1800    0.0000 C   0  0
   17.5240   -4.7670    0.0000 C   0  0
   17.5240   -3.9420    0.0000 C   0  0
   18.2380   -3.5300    0.0000 C   0  0
   18.2380   -2.7050    0.0000 C   0  0
   18.9530   -2.2920    0.0000 C   0  0
   19.6680   -2.7050    0.0000 C   0  0
   20.3820   -2.2920    0.0000 C   0  0
   21.0960   -2.7050    0.0000 C   0  0
   21.8110   -2.2920    0.0000 C   0  0
   22.5250   -2.7050    0.0000 C   0  0
   23.2400   -2.2920    0.0000 C   0  0
   23.9540   -2.7050    0.0000 C   0  0
   24.6690   -2.2920    0.0000 C   0  0
   24.6690   -1.4670    0.0000 O   0  0
   32.5280   -1.0550    0.0000 C   0  0
   31.8140   -1.4670    0.0000 C   0  0
   31.0990   -1.0550    0.0000 C   0  0
   31.0990   -0.2300    0.0000 C   0  0
   30.3840    0.1830    0.0000 C   0  0
   30.3840    1.0080    0.0000 C   0  0
   31.0990    1.4200    0.0000 C   0  0
   31.8140    1.0080    0.0000 C   0  0
   32.5280    1.4200    0.0000 C   0  0
   33.2420    1.0080    0.0000 C   0  0
   33.2420    0.1830    0.0000 C   0  0
   33.9570   -0.2300    0.0000 C   0  0
   33.9570   -1.0550    0.0000 C   0  0
   33.2420   -1.4670    0.0000 C   0  0
   33.2420   -2.2920    0.0000 C   0  0
   32.5280   -2.7050    0.0000 C   0  0
   31.8140   -2.2920    0.0000 C   0  0
   31.0990   -2.7050    0.0000 C   0  0
   30.3840   -2.2920    0.0000 C   0  0
   29.6700   -2.7050    0.0000 C   0  0
   28.9560   -2.2920    0.0000 C   0  0
   28.2410   -2.7050    0.0000 C   0  0
   28.2410   -3.5300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09174

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15847

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.2580   -6.1430    0.0000 C   0  0
   15.5160   -6.5030    0.0000 C   0  0  1  0  0  0
   14.8330   -6.0400    0.0000 C   0  0
   16.9410   -6.6060    0.0000 O   0  0
   14.0910   -6.4000    0.0000 O   0  0
   15.4570   -7.3260    0.0000 O   0  0
   17.6840   -6.2460    0.0000 P   0  0
   18.0440   -6.9880    0.0000 O   0  0
   17.3240   -5.5030    0.0000 O   0  0
   18.4260   -5.8860    0.0000 O   0  0
   19.1090   -6.3480    0.0000 C   0  0
   19.8510   -5.9880    0.0000 C   0  0
   20.5340   -6.4510    0.0000 N   0  0
    8.8350   -9.7430    0.0000 C   0  0
    8.1520   -9.2800    0.0000 C   0  0
    7.4100   -9.6400    0.0000 C   0  0
    6.7270   -9.1770    0.0000 C   0  0
    6.7870   -8.3540    0.0000 C   0  0
    6.1040   -7.8910    0.0000 C   0  0
    6.1630   -7.0680    0.0000 C   0  0
    6.9050   -6.7080    0.0000 C   0  0
    6.9650   -5.8860    0.0000 C   0  0
    7.7070   -5.5260    0.0000 C   0  0
    8.3900   -5.9880    0.0000 C   0  0
    9.1320   -5.6280    0.0000 C   0  0
    9.8150   -6.0910    0.0000 C   0  0
   10.5580   -5.7310    0.0000 C   0  0
   11.2400   -6.1940    0.0000 C   0  0
   11.9830   -5.8340    0.0000 C   0  0
   12.6660   -6.2970    0.0000 C   0  0
   13.4080   -5.9370    0.0000 C   0  0
   13.4670   -5.1140    0.0000 O   0  0
   19.3760  -12.5710    0.0000 C   0  0
   18.6340  -12.9310    0.0000 C   0  0
   18.5740  -13.7540    0.0000 C   0  0
   17.8320  -14.1140    0.0000 C   0  0
   17.7730  -14.9370    0.0000 C   0  0
   17.0300  -15.2970    0.0000 C   0  0
   16.3480  -14.8340    0.0000 C   0  0
   16.4070  -14.0110    0.0000 C   0  0
   15.7240  -13.5480    0.0000 C   0  0
   15.7830  -12.7260    0.0000 C   0  0
   16.5260  -12.3660    0.0000 C   0  0
   16.5850  -11.5430    0.0000 C   0  0
   17.3270  -11.1830    0.0000 C   0  0
   18.0100  -11.6460    0.0000 C   0  0
   18.7530  -11.2860    0.0000 C   0  0
   18.8120  -10.4630    0.0000 C   0  0
   18.1290  -10.0000    0.0000 C   0  0
   17.3870  -10.3600    0.0000 C   0  0
   16.7040   -9.8970    0.0000 C   0  0
   16.7630   -9.0740    0.0000 C   0  0
   16.0800   -8.6110    0.0000 C   0  0
   16.1400   -7.7880    0.0000 C   0  0
   16.8820   -7.4280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09175

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15848

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.7240   -3.5880    0.0000 C   0  0
   26.7240   -2.7630    0.0000 C   0  0  1  0  0  0
   26.0090   -2.3510    0.0000 C   0  0
   26.0090   -4.0010    0.0000 O   0  0
   25.2950   -2.7630    0.0000 O   0  0
   27.4380   -2.3510    0.0000 O   0  0
   26.0090   -4.8260    0.0000 P   0  0
   26.8340   -4.8260    0.0000 O   0  0
   25.1840   -4.8260    0.0000 O   0  0
   26.0090   -5.6510    0.0000 O   0  0
   25.2950   -6.0630    0.0000 C   0  0
   25.2950   -6.8880    0.0000 C   0  0
   24.5800   -7.3010    0.0000 N   0  0
   20.2940   -6.4760    0.0000 C   0  0
   19.5790   -6.0630    0.0000 C   0  0
   18.8650   -6.4760    0.0000 C   0  0
   18.1500   -6.0630    0.0000 C   0  0
   18.1500   -5.2380    0.0000 C   0  0
   17.4360   -4.8260    0.0000 C   0  0
   17.4360   -4.0010    0.0000 C   0  0
   18.1500   -3.5880    0.0000 C   0  0
   18.1500   -2.7630    0.0000 C   0  0
   18.8650   -2.3510    0.0000 C   0  0
   19.5790   -2.7630    0.0000 C   0  0
   20.2940   -2.3510    0.0000 C   0  0
   21.0080   -2.7630    0.0000 C   0  0
   21.7220   -2.3510    0.0000 C   0  0
   22.4370   -2.7630    0.0000 C   0  0
   23.1510   -2.3510    0.0000 C   0  0
   23.8660   -2.7630    0.0000 C   0  0
   24.5800   -2.3510    0.0000 C   0  0
   24.5800   -1.5260    0.0000 O   0  0
   31.0110   -1.1130    0.0000 C   0  0
   30.2960   -1.5260    0.0000 C   0  0
   29.5820   -1.1130    0.0000 C   0  0
   29.5820   -0.2880    0.0000 C   0  0
   30.2960    0.1240    0.0000 C   0  0
   30.2960    0.9490    0.0000 C   0  0
   31.0110    1.3620    0.0000 C   0  0
   31.7250    0.9490    0.0000 C   0  0
   32.4400    1.3620    0.0000 C   0  0
   33.1540    0.9490    0.0000 C   0  0
   33.1540    0.1240    0.0000 C   0  0
   33.8680   -0.2880    0.0000 C   0  0
   33.8680   -1.1130    0.0000 C   0  0
   33.1540   -1.5260    0.0000 C   0  0
   33.1540   -2.3510    0.0000 C   0  0
   32.4400   -2.7630    0.0000 C   0  0
   31.7250   -2.3510    0.0000 C   0  0
   31.0110   -2.7630    0.0000 C   0  0
   30.2960   -2.3510    0.0000 C   0  0
   29.5820   -2.7630    0.0000 C   0  0
   28.8670   -2.3510    0.0000 C   0  0
   28.1530   -2.7630    0.0000 C   0  0
   28.1530   -3.5880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09176

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15849

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.1700   -6.0840    0.0000 C   0  0
   15.4280   -6.4440    0.0000 C   0  0  1  0  0  0
   14.7450   -5.9810    0.0000 C   0  0
   16.8530   -6.5470    0.0000 O   0  0
   14.0020   -6.3410    0.0000 O   0  0
   15.3680   -7.2670    0.0000 O   0  0
   17.5950   -6.1870    0.0000 P   0  0
   17.9550   -6.9300    0.0000 O   0  0
   17.2350   -5.4450    0.0000 O   0  0
   18.3380   -5.8270    0.0000 O   0  0
   19.0200   -6.2900    0.0000 C   0  0
   19.7630   -5.9300    0.0000 C   0  0
   20.4460   -6.3930    0.0000 N   0  0
    8.7470   -9.6840    0.0000 C   0  0
    8.0640   -9.2210    0.0000 C   0  0
    7.3220   -9.5810    0.0000 C   0  0
    6.6390   -9.1190    0.0000 C   0  0
    6.6980   -8.2960    0.0000 C   0  0
    6.0150   -7.8330    0.0000 C   0  0
    6.0750   -7.0100    0.0000 C   0  0
    6.8170   -6.6500    0.0000 C   0  0
    6.8760   -5.8270    0.0000 C   0  0
    7.6190   -5.4670    0.0000 C   0  0
    8.3020   -5.9300    0.0000 C   0  0
    9.0440   -5.5700    0.0000 C   0  0
    9.7270   -6.0330    0.0000 C   0  0
   10.4690   -5.6730    0.0000 C   0  0
   11.1520   -6.1360    0.0000 C   0  0
   11.8940   -5.7760    0.0000 C   0  0
   12.5770   -6.2390    0.0000 C   0  0
   13.3200   -5.8790    0.0000 C   0  0
   13.3790   -5.0560    0.0000 O   0  0
   19.9110  -13.7990    0.0000 C   0  0
   19.1690  -14.1590    0.0000 C   0  0
   19.1100  -14.9820    0.0000 C   0  0
   18.3670  -15.3420    0.0000 C   0  0
   17.6840  -14.8790    0.0000 C   0  0
   16.9420  -15.2390    0.0000 C   0  0
   16.2590  -14.7760    0.0000 C   0  0
   16.3180  -13.9530    0.0000 C   0  0
   15.6360  -13.4900    0.0000 C   0  0
   15.6950  -12.6670    0.0000 C   0  0
   16.4370  -12.3070    0.0000 C   0  0
   16.4970  -11.4840    0.0000 C   0  0
   17.2390  -11.1240    0.0000 C   0  0
   17.9220  -11.5870    0.0000 C   0  0
   18.6640  -11.2270    0.0000 C   0  0
   18.7240  -10.4040    0.0000 C   0  0
   18.0410   -9.9410    0.0000 C   0  0
   17.2980  -10.3010    0.0000 C   0  0
   16.6150   -9.8390    0.0000 C   0  0
   16.6750   -9.0160    0.0000 C   0  0
   15.9920   -8.5530    0.0000 C   0  0
   16.0510   -7.7300    0.0000 C   0  0
   16.7940   -7.3700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09177

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15850

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   29.5480   -8.6010    0.0000 C   0  0
   29.5480   -9.4260    0.0000 C   0  0  1  0  0  0
   28.8340   -9.8380    0.0000 C   0  0
   30.2620   -8.1880    0.0000 O   0  0
   28.1190   -9.4260    0.0000 O   0  0
   30.2620   -9.8380    0.0000 O   0  0
   30.2620   -7.3640    0.0000 P   0  0
   29.4380   -7.3640    0.0000 O   0  0
   31.0880   -7.3640    0.0000 O   0  0
   30.2620   -6.5380    0.0000 O   0  0
   30.9770   -6.1260    0.0000 C   0  0
   30.9770   -5.3010    0.0000 C   0  0
   31.6910   -4.8880    0.0000 N   0  0
   25.9760  -10.6640    0.0000 C   0  0
   25.2610  -11.0760    0.0000 C   0  0
   25.2610  -11.9010    0.0000 C   0  0
   24.5470  -12.3140    0.0000 C   0  0
   23.8320  -11.9010    0.0000 C   0  0
   23.1180  -12.3140    0.0000 C   0  0
   22.4030  -11.9010    0.0000 C   0  0
   22.4030  -11.0760    0.0000 C   0  0
   21.6890  -10.6640    0.0000 C   0  0
   21.6890   -9.8380    0.0000 C   0  0
   22.4030   -9.4260    0.0000 C   0  0
   23.1180   -9.8380    0.0000 C   0  0
   23.8320   -9.4260    0.0000 C   0  0
   24.5470   -9.8380    0.0000 C   0  0
   25.2610   -9.4260    0.0000 C   0  0
   25.9760   -9.8380    0.0000 C   0  0
   26.6900   -9.4260    0.0000 C   0  0
   27.4050   -9.8380    0.0000 C   0  0
   27.4050  -10.6640    0.0000 O   0  0
   47.4100   -9.8380    0.0000 C   0  0
   46.6950   -9.4260    0.0000 C   0  0
   45.9810   -9.8380    0.0000 C   0  0
   45.2660   -9.4260    0.0000 C   0  0
   44.5520   -9.8380    0.0000 C   0  0
   43.8370   -9.4260    0.0000 C   0  0
   43.1230   -9.8380    0.0000 C   0  0
   42.4080   -9.4260    0.0000 C   0  0
   41.6940   -9.8380    0.0000 C   0  0
   40.9800   -9.4260    0.0000 C   0  0
   40.2650   -9.8380    0.0000 C   0  0
   39.5510   -9.4260    0.0000 C   0  0
   38.8360   -9.8380    0.0000 C   0  0
   38.1220   -9.4260    0.0000 C   0  0
   37.4070   -9.8380    0.0000 C   0  0
   36.6930   -9.4260    0.0000 C   0  0
   35.9780   -9.8380    0.0000 C   0  0
   35.2640   -9.4260    0.0000 C   0  0
   34.5490   -9.8380    0.0000 C   0  0
   33.8350   -9.4260    0.0000 C   0  0
   33.1200   -9.8380    0.0000 C   0  0
   32.4060   -9.4260    0.0000 C   0  0
   31.6910   -9.8380    0.0000 C   0  0
   30.9770   -9.4260    0.0000 C   0  0
   30.9770   -8.6010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/24:0)

> <Source_Id>
HMDB09178

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15851

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.3970   -2.5400    0.0000 C   0  0
   27.3970   -1.7160    0.0000 C   0  0  1  0  0  0
   26.6820   -1.3030    0.0000 C   0  0
   26.6820   -2.9530    0.0000 O   0  0
   25.9680   -1.7160    0.0000 O   0  0
   28.1110   -1.3030    0.0000 O   0  0
   26.6820   -3.7780    0.0000 P   0  0
   27.5070   -3.7780    0.0000 O   0  0
   25.8570   -3.7780    0.0000 O   0  0
   26.6820   -4.6030    0.0000 O   0  0
   25.9680   -5.0160    0.0000 C   0  0
   25.9680   -5.8400    0.0000 C   0  0
   25.2540   -6.2530    0.0000 N   0  0
   20.9670   -5.4280    0.0000 C   0  0
   20.2520   -5.0160    0.0000 C   0  0
   19.5380   -5.4280    0.0000 C   0  0
   18.8230   -5.0160    0.0000 C   0  0
   18.8230   -4.1900    0.0000 C   0  0
   18.1090   -3.7780    0.0000 C   0  0
   18.1090   -2.9530    0.0000 C   0  0
   18.8230   -2.5400    0.0000 C   0  0
   18.8230   -1.7160    0.0000 C   0  0
   19.5380   -1.3030    0.0000 C   0  0
   20.2520   -1.7160    0.0000 C   0  0
   20.9670   -1.3030    0.0000 C   0  0
   21.6810   -1.7160    0.0000 C   0  0
   22.3960   -1.3030    0.0000 C   0  0
   23.1100   -1.7160    0.0000 C   0  0
   23.8240   -1.3030    0.0000 C   0  0
   24.5390   -1.7160    0.0000 C   0  0
   25.2540   -1.3030    0.0000 C   0  0
   25.2540   -0.4780    0.0000 O   0  0
   36.6850    3.6470    0.0000 C   0  0
   37.4000    3.2340    0.0000 C   0  0
   37.4000    2.4100    0.0000 C   0  0
   38.1140    1.9970    0.0000 C   0  0
   38.1140    1.1720    0.0000 C   0  0
   38.8280    0.7600    0.0000 C   0  0
   38.8280   -0.0660    0.0000 C   0  0
   39.5430   -0.4780    0.0000 C   0  0
   39.5430   -1.3030    0.0000 C   0  0
   38.8280   -1.7160    0.0000 C   0  0
   38.1140   -1.3030    0.0000 C   0  0
   37.4000   -1.7160    0.0000 C   0  0
   36.6850   -1.3030    0.0000 C   0  0
   35.9700   -1.7160    0.0000 C   0  0
   35.2560   -1.3030    0.0000 C   0  0
   34.5420   -1.7160    0.0000 C   0  0
   33.8270   -1.3030    0.0000 C   0  0
   33.1130   -1.7160    0.0000 C   0  0
   32.3980   -1.3030    0.0000 C   0  0
   31.6840   -1.7160    0.0000 C   0  0
   30.9690   -1.3030    0.0000 C   0  0
   30.2550   -1.7160    0.0000 C   0  0
   29.5400   -1.3030    0.0000 C   0  0
   28.8260   -1.7160    0.0000 C   0  0
   28.8260   -2.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/24:1(15Z))

> <Source_Id>
HMDB09179

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15852

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.7640   -5.8620    0.0000 C   0  0
   17.0210   -6.2220    0.0000 C   0  0  1  0  0  0
   16.3380   -5.7590    0.0000 C   0  0
   18.4460   -6.3240    0.0000 O   0  0
   15.5960   -6.1190    0.0000 O   0  0
   16.9620   -7.0440    0.0000 O   0  0
   19.1890   -5.9640    0.0000 P   0  0
   19.5490   -6.7070    0.0000 O   0  0
   18.8290   -5.2220    0.0000 O   0  0
   19.9310   -5.6040    0.0000 O   0  0
   20.6140   -6.0670    0.0000 C   0  0
   21.3560   -5.7070    0.0000 C   0  0
   22.0390   -6.1700    0.0000 N   0  0
   10.3400   -9.4620    0.0000 C   0  0
    9.6580   -8.9990    0.0000 C   0  0
    8.9150   -9.3590    0.0000 C   0  0
    8.2320   -8.8960    0.0000 C   0  0
    8.2920   -8.0730    0.0000 C   0  0
    7.6090   -7.6100    0.0000 C   0  0
    7.6680   -6.7870    0.0000 C   0  0
    8.4100   -6.4270    0.0000 C   0  0
    8.4700   -5.6040    0.0000 C   0  0
    9.2120   -5.2440    0.0000 C   0  0
    9.8950   -5.7070    0.0000 C   0  0
   10.6370   -5.3470    0.0000 C   0  0
   11.3200   -5.8100    0.0000 C   0  0
   12.0620   -5.4500    0.0000 C   0  0
   12.7460   -5.9130    0.0000 C   0  0
   13.4880   -5.5530    0.0000 C   0  0
   14.1710   -6.0160    0.0000 C   0  0
   14.9130   -5.6560    0.0000 C   0  0
   14.9720   -4.8330    0.0000 O   0  0
   16.2200   -7.4040    0.0000 C   0  0
   16.1600   -8.2270    0.0000 C   0  0
   16.8430   -8.6900    0.0000 C   0  0
   16.7840   -9.5130    0.0000 C   0  0
   17.4670   -9.9760    0.0000 C   0  0
   17.4070  -10.7990    0.0000 C   0  0
   18.0900  -11.2620    0.0000 C   0  0
   18.0310  -12.0840    0.0000 C   0  0
   18.7140  -12.5470    0.0000 C   0  0
   18.6540  -13.3700    0.0000 C   0  0
   19.3370  -13.8330    0.0000 C   0  0
   19.2780  -14.6560    0.0000 C   0  0
   19.9610  -15.1190    0.0000 C   0  0
   19.9010  -15.9420    0.0000 C   0  0
   20.5840  -16.4040    0.0000 C   0  0
   20.5250  -17.2270    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/dm16:0)

> <Source_Id>
HMDB09180

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15853

> <Molecular_Formula>
C39H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.504641

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.0360   -5.7040    0.0000 C   0  0
   16.2940   -6.0640    0.0000 C   0  0  1  0  0  0
   15.6110   -5.6020    0.0000 C   0  0
   17.7190   -6.1670    0.0000 O   0  0
   14.8680   -5.9620    0.0000 O   0  0
   16.2340   -6.8870    0.0000 O   0  0
   18.4610   -5.8070    0.0000 P   0  0
   18.8210   -6.5500    0.0000 O   0  0
   18.1010   -5.0650    0.0000 O   0  0
   19.2040   -5.4470    0.0000 O   0  0
   19.8860   -5.9100    0.0000 C   0  0
   20.6290   -5.5500    0.0000 C   0  0
   21.3120   -6.0130    0.0000 N   0  0
    9.6130   -9.3040    0.0000 C   0  0
    8.9300   -8.8420    0.0000 C   0  0
    8.1880   -9.2020    0.0000 C   0  0
    7.5050   -8.7390    0.0000 C   0  0
    7.5640   -7.9160    0.0000 C   0  0
    6.8810   -7.4530    0.0000 C   0  0
    6.9410   -6.6300    0.0000 C   0  0
    7.6830   -6.2700    0.0000 C   0  0
    7.7420   -5.4470    0.0000 C   0  0
    8.4850   -5.0870    0.0000 C   0  0
    9.1680   -5.5500    0.0000 C   0  0
    9.9100   -5.1900    0.0000 C   0  0
   10.5930   -5.6530    0.0000 C   0  0
   11.3350   -5.2930    0.0000 C   0  0
   12.0180   -5.7560    0.0000 C   0  0
   12.7600   -5.3960    0.0000 C   0  0
   13.4430   -5.8590    0.0000 C   0  0
   14.1860   -5.4990    0.0000 C   0  0
   14.2450   -4.6760    0.0000 O   0  0
   15.4920   -7.2470    0.0000 C   0  0
   15.4330   -8.0700    0.0000 C   0  0
   16.1160   -8.5330    0.0000 C   0  0
   16.0560   -9.3560    0.0000 C   0  0
   16.7390   -9.8190    0.0000 C   0  0
   16.6800  -10.6420    0.0000 C   0  0
   17.3630  -11.1040    0.0000 C   0  0
   17.3030  -11.9270    0.0000 C   0  0
   17.9860  -12.3900    0.0000 C   0  0
   17.9270  -13.2130    0.0000 C   0  0
   18.6100  -13.6760    0.0000 C   0  0
   18.5500  -14.4990    0.0000 C   0  0
   19.2330  -14.9620    0.0000 C   0  0
   19.1740  -15.7840    0.0000 C   0  0
   19.8570  -16.2470    0.0000 C   0  0
   19.7970  -17.0700    0.0000 C   0  0
   20.4800  -17.5330    0.0000 C   0  0
   20.4210  -18.3560    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/dm18:0)

> <Source_Id>
HMDB09181

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15854

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.5460   -6.9990    0.0000 C   0  0
   16.8030   -7.3590    0.0000 C   0  0  1  0  0  0
   16.1200   -6.8960    0.0000 C   0  0
   18.2280   -7.4620    0.0000 O   0  0
   15.3780   -7.2560    0.0000 O   0  0
   16.7440   -8.1820    0.0000 O   0  0
   18.9710   -7.1020    0.0000 P   0  0
   19.3310   -7.8440    0.0000 O   0  0
   18.6110   -6.3600    0.0000 O   0  0
   19.7130   -6.7420    0.0000 O   0  0
   20.3960   -7.2050    0.0000 C   0  0
   21.1380   -6.8450    0.0000 C   0  0
   21.8210   -7.3080    0.0000 N   0  0
   10.1220  -10.5990    0.0000 C   0  0
    9.4400  -10.1360    0.0000 C   0  0
    8.6970  -10.4960    0.0000 C   0  0
    8.0140  -10.0340    0.0000 C   0  0
    8.0740   -9.2110    0.0000 C   0  0
    7.3910   -8.7480    0.0000 C   0  0
    7.4500   -7.9250    0.0000 C   0  0
    8.1920   -7.5650    0.0000 C   0  0
    8.2520   -6.7420    0.0000 C   0  0
    8.9940   -6.3820    0.0000 C   0  0
    9.6770   -6.8450    0.0000 C   0  0
   10.4190   -6.4850    0.0000 C   0  0
   11.1020   -6.9480    0.0000 C   0  0
   11.8450   -6.5880    0.0000 C   0  0
   12.5280   -7.0510    0.0000 C   0  0
   13.2700   -6.6910    0.0000 C   0  0
   13.9530   -7.1540    0.0000 C   0  0
   14.6950   -6.7940    0.0000 C   0  0
   14.7540   -5.9710    0.0000 O   0  0
   16.0020   -8.5420    0.0000 C   0  0
   15.9420   -9.3650    0.0000 C   0  0
   16.6250   -9.8280    0.0000 C   0  0
   17.3670   -9.4680    0.0000 C   0  0
   18.0500   -9.9310    0.0000 C   0  0
   18.7930   -9.5710    0.0000 C   0  0
   19.4760  -10.0340    0.0000 C   0  0
   20.2180   -9.6740    0.0000 C   0  0
   20.9010  -10.1360    0.0000 C   0  0
   21.6430   -9.7760    0.0000 C   0  0
   22.3260  -10.2390    0.0000 C   0  0
   22.2670  -11.0620    0.0000 C   0  0
   21.5240  -11.4220    0.0000 C   0  0
   20.8410  -10.9590    0.0000 C   0  0
   20.0990  -11.3190    0.0000 C   0  0
   19.4160  -10.8560    0.0000 C   0  0
   18.6740  -11.2160    0.0000 C   0  0
   17.9910  -10.7540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/dm18:1(11Z))

> <Source_Id>
HMDB09182

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15855

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.9100   -6.7330    0.0000 C   0  0
   17.1670   -7.0930    0.0000 C   0  0  1  0  0  0
   16.4840   -6.6300    0.0000 C   0  0
   18.5920   -7.1960    0.0000 O   0  0
   15.7420   -6.9900    0.0000 O   0  0
   17.1080   -7.9160    0.0000 O   0  0
   19.3350   -6.8360    0.0000 P   0  0
   19.6950   -7.5780    0.0000 O   0  0
   18.9750   -6.0940    0.0000 O   0  0
   20.0770   -6.4760    0.0000 O   0  0
   20.7600   -6.9390    0.0000 C   0  0
   21.5020   -6.5790    0.0000 C   0  0
   22.1850   -7.0420    0.0000 N   0  0
   10.4860  -10.3330    0.0000 C   0  0
    9.8040   -9.8700    0.0000 C   0  0
    9.0610  -10.2300    0.0000 C   0  0
    8.3780   -9.7670    0.0000 C   0  0
    8.4380   -8.9440    0.0000 C   0  0
    7.7550   -8.4820    0.0000 C   0  0
    7.8140   -7.6590    0.0000 C   0  0
    8.5560   -7.2990    0.0000 C   0  0
    8.6160   -6.4760    0.0000 C   0  0
    9.3580   -6.1160    0.0000 C   0  0
   10.0410   -6.5790    0.0000 C   0  0
   10.7830   -6.2190    0.0000 C   0  0
   11.4660   -6.6820    0.0000 C   0  0
   12.2090   -6.3220    0.0000 C   0  0
   12.8920   -6.7840    0.0000 C   0  0
   13.6340   -6.4240    0.0000 C   0  0
   14.3170   -6.8870    0.0000 C   0  0
   15.0590   -6.5270    0.0000 C   0  0
   15.1180   -5.7040    0.0000 O   0  0
   16.3660   -8.2760    0.0000 C   0  0
   16.3060   -9.0990    0.0000 C   0  0
   16.9890   -9.5620    0.0000 C   0  0
   17.7310   -9.2020    0.0000 C   0  0
   18.4140   -9.6640    0.0000 C   0  0
   19.1570   -9.3040    0.0000 C   0  0
   19.8400   -9.7670    0.0000 C   0  0
   20.5820   -9.4070    0.0000 C   0  0
   21.2650   -9.8700    0.0000 C   0  0
   21.2050  -10.6930    0.0000 C   0  0
   20.4630  -11.0530    0.0000 C   0  0
   19.7800  -10.5900    0.0000 C   0  0
   19.0380  -10.9500    0.0000 C   0  0
   18.3550  -10.4870    0.0000 C   0  0
   17.6130  -10.8470    0.0000 C   0  0
   16.9300  -10.3850    0.0000 C   0  0
   16.1870  -10.7450    0.0000 C   0  0
   15.5040  -10.2820    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:3(9Z,12Z,15Z)/dm18:1(9Z))

> <Source_Id>
HMDB09183

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:3(9Z,12Z,15Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15856

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   24.1820   -6.4800    0.0000 C   0  0
   24.1820   -7.3050    0.0000 C   0  0  1  0  0  0
   23.4670   -7.7180    0.0000 C   0  0
   24.8960   -6.0680    0.0000 O   0  0
   22.7530   -7.3050    0.0000 O   0  0
   24.8960   -7.7180    0.0000 O   0  0
   24.8960   -5.2420    0.0000 P   0  0
   24.0710   -5.2420    0.0000 O   0  0
   25.7210   -5.2420    0.0000 O   0  0
   24.8960   -4.4180    0.0000 O   0  0
   25.6110   -4.0050    0.0000 C   0  0
   25.6110   -3.1800    0.0000 C   0  0
   26.3250   -2.7680    0.0000 N   0  0
   21.3240   -9.7800    0.0000 C   0  0
   20.6100  -10.1920    0.0000 C   0  0
   20.6100  -11.0180    0.0000 C   0  0
   19.8950  -11.4300    0.0000 C   0  0
   19.1810  -11.0180    0.0000 C   0  0
   18.4660  -11.4300    0.0000 C   0  0
   17.7520  -11.0180    0.0000 C   0  0
   17.7520  -10.1920    0.0000 C   0  0
   17.0370   -9.7800    0.0000 C   0  0
   17.0370   -8.9550    0.0000 C   0  0
   17.7520   -8.5420    0.0000 C   0  0
   17.7520   -7.7180    0.0000 C   0  0
   18.4660   -7.3050    0.0000 C   0  0
   19.1810   -7.7180    0.0000 C   0  0
   19.8950   -7.3050    0.0000 C   0  0
   20.6100   -7.7180    0.0000 C   0  0
   21.3240   -7.3050    0.0000 C   0  0
   22.0380   -7.7180    0.0000 C   0  0
   22.0380   -8.5420    0.0000 O   0  0
   34.8990   -7.7180    0.0000 C   0  0
   34.1840   -7.3050    0.0000 C   0  0
   33.4700   -7.7180    0.0000 C   0  0
   32.7550   -7.3050    0.0000 C   0  0
   32.0410   -7.7180    0.0000 C   0  0
   31.3270   -7.3050    0.0000 C   0  0
   30.6120   -7.7180    0.0000 C   0  0
   29.8980   -7.3050    0.0000 C   0  0
   29.1830   -7.7180    0.0000 C   0  0
   28.4690   -7.3050    0.0000 C   0  0
   27.7540   -7.7180    0.0000 C   0  0
   27.0400   -7.3050    0.0000 C   0  0
   26.3250   -7.7180    0.0000 C   0  0
   25.6110   -7.3050    0.0000 C   0  0
   25.6110   -6.4800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/14:0)

> <Source_Id>
HMDB09184

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15857

> <Molecular_Formula>
C37H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.452606

$$$$

  SciTegic01210910592D

 47 46  0  0  1  0            999 V2000
   25.2570   -3.7580    0.0000 C   0  0
   25.2570   -2.9330    0.0000 C   0  0  1  0  0  0
   24.5430   -2.5210    0.0000 C   0  0
   24.5430   -4.1710    0.0000 O   0  0
   23.8280   -2.9330    0.0000 O   0  0
   25.9720   -2.5210    0.0000 O   0  0
   24.5430   -4.9960    0.0000 P   0  0
   23.7180   -4.9960    0.0000 O   0  0
   25.3680   -4.9960    0.0000 O   0  0
   24.5430   -5.8210    0.0000 O   0  0
   23.8280   -6.2330    0.0000 C   0  0
   23.8280   -7.0580    0.0000 C   0  0
   23.1140   -7.4710    0.0000 N   0  0
   22.3990   -0.4580    0.0000 C   0  0
   21.6850   -0.0460    0.0000 C   0  0
   20.9700   -0.4580    0.0000 C   0  0
   20.2560   -0.0460    0.0000 C   0  0
   20.2560    0.7790    0.0000 C   0  0
   19.5420    1.1920    0.0000 C   0  0
   18.8270    0.7790    0.0000 C   0  0
   18.8270   -0.0460    0.0000 C   0  0
   18.1120   -0.4580    0.0000 C   0  0
   18.1120   -1.2830    0.0000 C   0  0
   18.8270   -1.6960    0.0000 C   0  0
   18.8270   -2.5210    0.0000 C   0  0
   19.5420   -2.9330    0.0000 C   0  0
   20.2560   -2.5210    0.0000 C   0  0
   20.9700   -2.9330    0.0000 C   0  0
   21.6850   -2.5210    0.0000 C   0  0
   22.3990   -2.9330    0.0000 C   0  0
   23.1140   -2.5210    0.0000 C   0  0
   23.1140   -1.6960    0.0000 O   0  0
   35.2600   -1.2830    0.0000 C   0  0
   34.5450   -1.6960    0.0000 C   0  0
   33.8310   -1.2830    0.0000 C   0  0
   33.1160   -1.6960    0.0000 C   0  0
   32.4020   -1.2830    0.0000 C   0  0
   31.6880   -1.6960    0.0000 C   0  0
   31.6880   -2.5210    0.0000 C   0  0
   30.9730   -2.9330    0.0000 C   0  0
   30.2590   -2.5210    0.0000 C   0  0
   29.5440   -2.9330    0.0000 C   0  0
   28.8300   -2.5210    0.0000 C   0  0
   28.1150   -2.9330    0.0000 C   0  0
   27.4010   -2.5210    0.0000 C   0  0
   26.6860   -2.9330    0.0000 C   0  0
   26.6860   -3.7580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

> <Source_Id>
HMDB09185

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15858

> <Molecular_Formula>
C37H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.436956

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   26.4440   -4.7650    0.0000 C   0  0
   26.4440   -3.9400    0.0000 C   0  0  1  0  0  0
   25.7300   -3.5280    0.0000 C   0  0
   25.7300   -5.1780    0.0000 O   0  0
   25.0160   -3.9400    0.0000 O   0  0
   27.1590   -3.5280    0.0000 O   0  0
   25.7300   -6.0020    0.0000 P   0  0
   26.5550   -6.0020    0.0000 O   0  0
   24.9050   -6.0020    0.0000 O   0  0
   25.7300   -6.8280    0.0000 O   0  0
   25.0160   -7.2400    0.0000 C   0  0
   25.0160   -8.0650    0.0000 C   0  0
   24.3010   -8.4780    0.0000 N   0  0
   21.4430   -7.6520    0.0000 C   0  0
   21.4430   -8.4780    0.0000 C   0  0
   22.1580   -8.8900    0.0000 C   0  0
   22.8720   -8.4780    0.0000 C   0  0
   22.8720   -7.6520    0.0000 C   0  0
   23.5870   -7.2400    0.0000 C   0  0
   23.5870   -6.4150    0.0000 C   0  0
   22.8720   -6.0020    0.0000 C   0  0
   22.1580   -6.4150    0.0000 C   0  0
   21.4430   -6.0020    0.0000 C   0  0
   21.4430   -5.1780    0.0000 C   0  0
   20.7290   -4.7650    0.0000 C   0  0
   20.7290   -3.9400    0.0000 C   0  0
   21.4430   -3.5280    0.0000 C   0  0
   22.1580   -3.9400    0.0000 C   0  0
   22.8720   -3.5280    0.0000 C   0  0
   23.5870   -3.9400    0.0000 C   0  0
   24.3010   -3.5280    0.0000 C   0  0
   24.3010   -2.7020    0.0000 O   0  0
   37.8760   -3.9400    0.0000 C   0  0
   37.1620   -3.5280    0.0000 C   0  0
   36.4470   -3.9400    0.0000 C   0  0
   35.7330   -3.5280    0.0000 C   0  0
   35.0180   -3.9400    0.0000 C   0  0
   34.3040   -3.5280    0.0000 C   0  0
   33.5890   -3.9400    0.0000 C   0  0
   32.8750   -3.5280    0.0000 C   0  0
   32.1600   -3.9400    0.0000 C   0  0
   31.4460   -3.5280    0.0000 C   0  0
   30.7310   -3.9400    0.0000 C   0  0
   30.0170   -3.5280    0.0000 C   0  0
   29.3020   -3.9400    0.0000 C   0  0
   28.5880   -3.5280    0.0000 C   0  0
   27.8740   -3.9400    0.0000 C   0  0
   27.8740   -4.7650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/15:0)

> <Source_Id>
HMDB09186

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15859

> <Molecular_Formula>
C38H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.468256

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   24.3030   -6.7420    0.0000 C   0  0
   24.3030   -7.5670    0.0000 C   0  0  1  0  0  0
   23.5880   -7.9790    0.0000 C   0  0
   25.0170   -6.3290    0.0000 O   0  0
   22.8740   -7.5670    0.0000 O   0  0
   25.0170   -7.9790    0.0000 O   0  0
   25.0170   -5.5040    0.0000 P   0  0
   24.1920   -5.5040    0.0000 O   0  0
   25.8420   -5.5040    0.0000 O   0  0
   25.0170   -4.6790    0.0000 O   0  0
   25.7320   -4.2670    0.0000 C   0  0
   25.7320   -3.4420    0.0000 C   0  0
   26.4460   -3.0290    0.0000 N   0  0
   21.4450  -10.0420    0.0000 C   0  0
   20.7300  -10.4540    0.0000 C   0  0
   20.7300  -11.2790    0.0000 C   0  0
   20.0160  -11.6920    0.0000 C   0  0
   19.3020  -11.2790    0.0000 C   0  0
   18.5870  -11.6920    0.0000 C   0  0
   17.8730  -11.2790    0.0000 C   0  0
   17.8730  -10.4540    0.0000 C   0  0
   17.1580  -10.0420    0.0000 C   0  0
   17.1580   -9.2170    0.0000 C   0  0
   17.8730   -8.8040    0.0000 C   0  0
   17.8730   -7.9790    0.0000 C   0  0
   18.5870   -7.5670    0.0000 C   0  0
   19.3020   -7.9790    0.0000 C   0  0
   20.0160   -7.5670    0.0000 C   0  0
   20.7300   -7.9790    0.0000 C   0  0
   21.4450   -7.5670    0.0000 C   0  0
   22.1600   -7.9790    0.0000 C   0  0
   22.1600   -8.8040    0.0000 O   0  0
   36.4490   -7.9790    0.0000 C   0  0
   35.7340   -7.5670    0.0000 C   0  0
   35.0200   -7.9790    0.0000 C   0  0
   34.3060   -7.5670    0.0000 C   0  0
   33.5910   -7.9790    0.0000 C   0  0
   32.8760   -7.5670    0.0000 C   0  0
   32.1620   -7.9790    0.0000 C   0  0
   31.4480   -7.5670    0.0000 C   0  0
   30.7330   -7.9790    0.0000 C   0  0
   30.0190   -7.5670    0.0000 C   0  0
   29.3040   -7.9790    0.0000 C   0  0
   28.5900   -7.5670    0.0000 C   0  0
   27.8750   -7.9790    0.0000 C   0  0
   27.1610   -7.5670    0.0000 C   0  0
   26.4460   -7.9790    0.0000 C   0  0
   25.7320   -7.5670    0.0000 C   0  0
   25.7320   -6.7420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/16:0)

> <Source_Id>
HMDB09187

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15860

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   25.3970   -3.5540    0.0000 C   0  0
   25.3970   -2.7290    0.0000 C   0  0  1  0  0  0
   24.6820   -2.3160    0.0000 C   0  0
   24.6820   -3.9660    0.0000 O   0  0
   23.9680   -2.7290    0.0000 O   0  0
   26.1110   -2.3160    0.0000 O   0  0
   24.6820   -4.7920    0.0000 P   0  0
   23.8570   -4.7920    0.0000 O   0  0
   25.5070   -4.7920    0.0000 O   0  0
   24.6820   -5.6160    0.0000 O   0  0
   23.9680   -6.0290    0.0000 C   0  0
   23.9680   -6.8540    0.0000 C   0  0
   23.2530   -7.2660    0.0000 N   0  0
   22.5390   -0.2540    0.0000 C   0  0
   21.8240    0.1580    0.0000 C   0  0
   21.1100   -0.2540    0.0000 C   0  0
   20.3960    0.1580    0.0000 C   0  0
   20.3960    0.9840    0.0000 C   0  0
   19.6810    1.3960    0.0000 C   0  0
   18.9670    0.9840    0.0000 C   0  0
   18.9670    0.1580    0.0000 C   0  0
   18.2520   -0.2540    0.0000 C   0  0
   18.2520   -1.0790    0.0000 C   0  0
   18.9670   -1.4920    0.0000 C   0  0
   18.9670   -2.3160    0.0000 C   0  0
   19.6810   -2.7290    0.0000 C   0  0
   20.3960   -2.3160    0.0000 C   0  0
   21.1100   -2.7290    0.0000 C   0  0
   21.8240   -2.3160    0.0000 C   0  0
   22.5390   -2.7290    0.0000 C   0  0
   23.2530   -2.3160    0.0000 C   0  0
   23.2530   -1.4920    0.0000 O   0  0
   36.8280   -1.0790    0.0000 C   0  0
   36.1140   -1.4920    0.0000 C   0  0
   35.3990   -1.0790    0.0000 C   0  0
   34.6850   -1.4920    0.0000 C   0  0
   33.9700   -1.0790    0.0000 C   0  0
   33.2560   -1.4920    0.0000 C   0  0
   33.2560   -2.3160    0.0000 C   0  0
   32.5420   -2.7290    0.0000 C   0  0
   31.8270   -2.3160    0.0000 C   0  0
   31.1130   -2.7290    0.0000 C   0  0
   30.3980   -2.3160    0.0000 C   0  0
   29.6840   -2.7290    0.0000 C   0  0
   28.9690   -2.3160    0.0000 C   0  0
   28.2550   -2.7290    0.0000 C   0  0
   27.5400   -2.3160    0.0000 C   0  0
   26.8260   -2.7290    0.0000 C   0  0
   26.8260   -3.5540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))

> <Source_Id>
HMDB09188

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15861

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.4070   -7.0110    0.0000 C   0  0
   24.4070   -7.8360    0.0000 C   0  0  1  0  0  0
   23.6930   -8.2480    0.0000 C   0  0
   25.1220   -6.5980    0.0000 O   0  0
   22.9780   -7.8360    0.0000 O   0  0
   25.1220   -8.2480    0.0000 O   0  0
   25.1220   -5.7730    0.0000 P   0  0
   24.2970   -5.7730    0.0000 O   0  0
   25.9470   -5.7730    0.0000 O   0  0
   25.1220   -4.9480    0.0000 O   0  0
   25.8360   -4.5360    0.0000 C   0  0
   25.8360   -3.7110    0.0000 C   0  0
   26.5510   -3.2980    0.0000 N   0  0
   21.5490  -10.3110    0.0000 C   0  0
   20.8350  -10.7230    0.0000 C   0  0
   20.8350  -11.5480    0.0000 C   0  0
   20.1200  -11.9610    0.0000 C   0  0
   19.4060  -11.5480    0.0000 C   0  0
   18.6910  -11.9610    0.0000 C   0  0
   17.9770  -11.5480    0.0000 C   0  0
   17.9770  -10.7230    0.0000 C   0  0
   17.2620  -10.3110    0.0000 C   0  0
   17.2620   -9.4860    0.0000 C   0  0
   17.9770   -9.0730    0.0000 C   0  0
   17.9770   -8.2480    0.0000 C   0  0
   18.6910   -7.8360    0.0000 C   0  0
   19.4060   -8.2480    0.0000 C   0  0
   20.1200   -7.8360    0.0000 C   0  0
   20.8350   -8.2480    0.0000 C   0  0
   21.5490   -7.8360    0.0000 C   0  0
   22.2640   -8.2480    0.0000 C   0  0
   22.2640   -9.0730    0.0000 O   0  0
   37.9820   -8.2480    0.0000 C   0  0
   37.2680   -7.8360    0.0000 C   0  0
   36.5530   -8.2480    0.0000 C   0  0
   35.8390   -7.8360    0.0000 C   0  0
   35.1240   -8.2480    0.0000 C   0  0
   34.4100   -7.8360    0.0000 C   0  0
   33.6950   -8.2480    0.0000 C   0  0
   32.9810   -7.8360    0.0000 C   0  0
   32.2660   -8.2480    0.0000 C   0  0
   31.5520   -7.8360    0.0000 C   0  0
   30.8370   -8.2480    0.0000 C   0  0
   30.1230   -7.8360    0.0000 C   0  0
   29.4080   -8.2480    0.0000 C   0  0
   28.6940   -7.8360    0.0000 C   0  0
   27.9800   -8.2480    0.0000 C   0  0
   27.2650   -7.8360    0.0000 C   0  0
   26.5510   -8.2480    0.0000 C   0  0
   25.8360   -7.8360    0.0000 C   0  0
   25.8360   -7.0110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB09189

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15862

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.4230   -3.2280    0.0000 C   0  0
   25.4230   -2.4030    0.0000 C   0  0  1  0  0  0
   24.7090   -1.9910    0.0000 C   0  0
   24.7090   -3.6410    0.0000 O   0  0
   23.9940   -2.4030    0.0000 O   0  0
   26.1380   -1.9910    0.0000 O   0  0
   24.7090   -4.4660    0.0000 P   0  0
   23.8840   -4.4660    0.0000 O   0  0
   25.5340   -4.4660    0.0000 O   0  0
   24.7090   -5.2910    0.0000 O   0  0
   23.9940   -5.7030    0.0000 C   0  0
   23.9940   -6.5280    0.0000 C   0  0
   23.2800   -6.9410    0.0000 N   0  0
   20.4220    3.7840    0.0000 C   0  0
   20.4220    2.9590    0.0000 C   0  0
   21.1360    2.5470    0.0000 C   0  0
   21.1360    1.7220    0.0000 C   0  0
   20.4220    1.3090    0.0000 C   0  0
   20.4220    0.4840    0.0000 C   0  0
   19.7070    0.0720    0.0000 C   0  0
   18.9930    0.4840    0.0000 C   0  0
   18.2780    0.0720    0.0000 C   0  0
   18.2780   -0.7530    0.0000 C   0  0
   18.9930   -1.1660    0.0000 C   0  0
   18.9930   -1.9910    0.0000 C   0  0
   19.7070   -2.4030    0.0000 C   0  0
   20.4220   -1.9910    0.0000 C   0  0
   21.1360   -2.4030    0.0000 C   0  0
   21.8510   -1.9910    0.0000 C   0  0
   22.5650   -2.4030    0.0000 C   0  0
   23.2800   -1.9910    0.0000 C   0  0
   23.2800   -1.1660    0.0000 O   0  0
   38.2840   -0.7530    0.0000 C   0  0
   37.5690   -1.1660    0.0000 C   0  0
   36.8550   -0.7530    0.0000 C   0  0
   36.1400   -1.1660    0.0000 C   0  0
   35.4260   -0.7530    0.0000 C   0  0
   34.7110   -1.1660    0.0000 C   0  0
   34.7110   -1.9910    0.0000 C   0  0
   33.9970   -2.4030    0.0000 C   0  0
   33.2820   -1.9910    0.0000 C   0  0
   32.5680   -2.4030    0.0000 C   0  0
   31.8530   -1.9910    0.0000 C   0  0
   31.1390   -2.4030    0.0000 C   0  0
   30.4240   -1.9910    0.0000 C   0  0
   29.7100   -2.4030    0.0000 C   0  0
   28.9960   -1.9910    0.0000 C   0  0
   28.2810   -2.4030    0.0000 C   0  0
   27.5660   -1.9910    0.0000 C   0  0
   26.8520   -2.4030    0.0000 C   0  0
   26.8520   -3.2280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB09190

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15863

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.3760   -3.2010    0.0000 C   0  0
   25.3760   -2.3760    0.0000 C   0  0  1  0  0  0
   24.6610   -1.9630    0.0000 C   0  0
   24.6610   -3.6130    0.0000 O   0  0
   23.9470   -2.3760    0.0000 O   0  0
   26.0900   -1.9630    0.0000 O   0  0
   24.6610   -4.4380    0.0000 P   0  0
   23.8360   -4.4380    0.0000 O   0  0
   25.4860   -4.4380    0.0000 O   0  0
   24.6610   -5.2630    0.0000 O   0  0
   23.9470   -5.6760    0.0000 C   0  0
   23.9470   -6.5010    0.0000 C   0  0
   23.2320   -6.9130    0.0000 N   0  0
   20.3740    3.8120    0.0000 C   0  0
   20.3740    2.9870    0.0000 C   0  0
   21.0890    2.5740    0.0000 C   0  0
   21.0890    1.7490    0.0000 C   0  0
   20.3740    1.3370    0.0000 C   0  0
   20.3740    0.5120    0.0000 C   0  0
   19.6600    0.0990    0.0000 C   0  0
   18.9450    0.5120    0.0000 C   0  0
   18.2310    0.0990    0.0000 C   0  0
   18.2310   -0.7260    0.0000 C   0  0
   18.9450   -1.1380    0.0000 C   0  0
   18.9450   -1.9630    0.0000 C   0  0
   19.6600   -2.3760    0.0000 C   0  0
   20.3740   -1.9630    0.0000 C   0  0
   21.0890   -2.3760    0.0000 C   0  0
   21.8030   -1.9630    0.0000 C   0  0
   22.5180   -2.3760    0.0000 C   0  0
   23.2320   -1.9630    0.0000 C   0  0
   23.2320   -1.1380    0.0000 O   0  0
   38.2360   -0.7260    0.0000 C   0  0
   37.5220   -1.1380    0.0000 C   0  0
   36.8070   -0.7260    0.0000 C   0  0
   36.0930   -1.1380    0.0000 C   0  0
   35.3780   -0.7260    0.0000 C   0  0
   34.6640   -1.1380    0.0000 C   0  0
   33.9490   -0.7260    0.0000 C   0  0
   33.2350   -1.1380    0.0000 C   0  0
   33.2350   -1.9630    0.0000 C   0  0
   32.5200   -2.3760    0.0000 C   0  0
   31.8060   -1.9630    0.0000 C   0  0
   31.0910   -2.3760    0.0000 C   0  0
   30.3770   -1.9630    0.0000 C   0  0
   29.6620   -2.3760    0.0000 C   0  0
   28.9480   -1.9630    0.0000 C   0  0
   28.2330   -2.3760    0.0000 C   0  0
   27.5190   -1.9630    0.0000 C   0  0
   26.8040   -2.3760    0.0000 C   0  0
   26.8040   -3.2010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))

> <Source_Id>
HMDB09191

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15864

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.8760   -3.3240    0.0000 C   0  0
   24.8760   -2.4990    0.0000 C   0  0  1  0  0  0
   24.1610   -2.0870    0.0000 C   0  0
   24.1610   -3.7370    0.0000 O   0  0
   23.4470   -2.4990    0.0000 O   0  0
   25.5900   -2.0870    0.0000 O   0  0
   24.1610   -4.5620    0.0000 P   0  0
   23.3360   -4.5620    0.0000 O   0  0
   24.9860   -4.5620    0.0000 O   0  0
   24.1610   -5.3870    0.0000 O   0  0
   23.4470   -5.7990    0.0000 C   0  0
   23.4470   -6.6240    0.0000 C   0  0
   22.7320   -7.0370    0.0000 N   0  0
   19.8740    3.6880    0.0000 C   0  0
   19.8740    2.8630    0.0000 C   0  0
   20.5890    2.4510    0.0000 C   0  0
   20.5890    1.6260    0.0000 C   0  0
   19.8740    1.2130    0.0000 C   0  0
   19.8740    0.3880    0.0000 C   0  0
   19.1600   -0.0240    0.0000 C   0  0
   18.4460    0.3880    0.0000 C   0  0
   17.7310   -0.0240    0.0000 C   0  0
   17.7310   -0.8490    0.0000 C   0  0
   18.4460   -1.2620    0.0000 C   0  0
   18.4460   -2.0870    0.0000 C   0  0
   19.1600   -2.4990    0.0000 C   0  0
   19.8740   -2.0870    0.0000 C   0  0
   20.5890   -2.4990    0.0000 C   0  0
   21.3030   -2.0870    0.0000 C   0  0
   22.0180   -2.4990    0.0000 C   0  0
   22.7320   -2.0870    0.0000 C   0  0
   22.7320   -1.2620    0.0000 O   0  0
   29.8770    0.3880    0.0000 C   0  0
   30.5920   -0.0240    0.0000 C   0  0
   31.3060    0.3880    0.0000 C   0  0
   32.0200   -0.0240    0.0000 C   0  0
   32.7350    0.3880    0.0000 C   0  0
   33.4490   -0.0240    0.0000 C   0  0
   33.4490   -0.8490    0.0000 C   0  0
   32.7350   -1.2620    0.0000 C   0  0
   32.7350   -2.0870    0.0000 C   0  0
   32.0200   -2.4990    0.0000 C   0  0
   31.3060   -2.0870    0.0000 C   0  0
   30.5920   -2.4990    0.0000 C   0  0
   29.8770   -2.0870    0.0000 C   0  0
   29.1630   -2.4990    0.0000 C   0  0
   28.4480   -2.0870    0.0000 C   0  0
   27.7340   -2.4990    0.0000 C   0  0
   27.0190   -2.0870    0.0000 C   0  0
   26.3050   -2.4990    0.0000 C   0  0
   26.3050   -3.3240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09192

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15865

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   23.7170   -6.0270    0.0000 C   0  0
   23.7170   -6.8520    0.0000 C   0  0  1  0  0  0
   23.0030   -7.2650    0.0000 C   0  0
   24.4320   -5.6150    0.0000 O   0  0
   22.2880   -6.8520    0.0000 O   0  0
   24.4320   -7.2650    0.0000 O   0  0
   24.4320   -4.7900    0.0000 P   0  0
   23.6060   -4.7900    0.0000 O   0  0
   25.2560   -4.7900    0.0000 O   0  0
   24.4320   -3.9650    0.0000 O   0  0
   25.1460   -3.5520    0.0000 C   0  0
   25.1460   -2.7270    0.0000 C   0  0
   25.8600   -2.3150    0.0000 N   0  0
   20.8590   -9.3270    0.0000 C   0  0
   20.1450   -9.7400    0.0000 C   0  0
   20.1450  -10.5650    0.0000 C   0  0
   19.4300  -10.9770    0.0000 C   0  0
   18.7160  -10.5650    0.0000 C   0  0
   18.0010  -10.9770    0.0000 C   0  0
   17.2870  -10.5650    0.0000 C   0  0
   17.2870   -9.7400    0.0000 C   0  0
   16.5720   -9.3270    0.0000 C   0  0
   16.5720   -8.5020    0.0000 C   0  0
   17.2870   -8.0900    0.0000 C   0  0
   17.2870   -7.2650    0.0000 C   0  0
   18.0010   -6.8520    0.0000 C   0  0
   18.7160   -7.2650    0.0000 C   0  0
   19.4300   -6.8520    0.0000 C   0  0
   20.1450   -7.2650    0.0000 C   0  0
   20.8590   -6.8520    0.0000 C   0  0
   21.5740   -7.2650    0.0000 C   0  0
   21.5740   -8.0900    0.0000 O   0  0
   26.5750   -6.0270    0.0000 C   0  0
   27.2890   -5.6150    0.0000 C   0  0
   27.2890   -4.7900    0.0000 C   0  0
   28.0040   -4.3770    0.0000 C   0  0
   28.0040   -3.5520    0.0000 C   0  0
   28.7180   -3.1400    0.0000 C   0  0
   29.4330   -3.5520    0.0000 C   0  0
   29.4330   -4.3770    0.0000 C   0  0
   30.1470   -4.7900    0.0000 C   0  0
   30.1470   -5.6150    0.0000 C   0  0
   29.4330   -6.0270    0.0000 C   0  0
   29.4330   -6.8520    0.0000 C   0  0
   28.7180   -7.2650    0.0000 C   0  0
   28.0040   -6.8520    0.0000 C   0  0
   27.2890   -7.2650    0.0000 C   0  0
   26.5750   -6.8520    0.0000 C   0  0
   25.8600   -7.2650    0.0000 C   0  0
   25.1460   -6.8520    0.0000 C   0  0
   25.1460   -6.0270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09193

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15866

> <Molecular_Formula>
C41H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.468256

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.8760   -3.2220    0.0000 C   0  0
   24.8760   -2.3970    0.0000 C   0  0  1  0  0  0
   24.1610   -1.9850    0.0000 C   0  0
   24.1610   -3.6350    0.0000 O   0  0
   23.4470   -2.3970    0.0000 O   0  0
   25.5900   -1.9850    0.0000 O   0  0
   24.1610   -4.4600    0.0000 P   0  0
   23.3360   -4.4600    0.0000 O   0  0
   24.9860   -4.4600    0.0000 O   0  0
   24.1610   -5.2850    0.0000 O   0  0
   23.4470   -5.6970    0.0000 C   0  0
   23.4470   -6.5220    0.0000 C   0  0
   22.7320   -6.9350    0.0000 N   0  0
   19.8740    3.7900    0.0000 C   0  0
   19.8740    2.9650    0.0000 C   0  0
   20.5890    2.5530    0.0000 C   0  0
   20.5890    1.7280    0.0000 C   0  0
   19.8740    1.3150    0.0000 C   0  0
   19.8740    0.4900    0.0000 C   0  0
   19.1600    0.0780    0.0000 C   0  0
   18.4460    0.4900    0.0000 C   0  0
   17.7310    0.0780    0.0000 C   0  0
   17.7310   -0.7470    0.0000 C   0  0
   18.4460   -1.1600    0.0000 C   0  0
   18.4460   -1.9850    0.0000 C   0  0
   19.1600   -2.3970    0.0000 C   0  0
   19.8740   -1.9850    0.0000 C   0  0
   20.5890   -2.3970    0.0000 C   0  0
   21.3030   -1.9850    0.0000 C   0  0
   22.0180   -2.3970    0.0000 C   0  0
   22.7320   -1.9850    0.0000 C   0  0
   22.7320   -1.1600    0.0000 O   0  0
   30.5920    1.7280    0.0000 C   0  0
   31.3060    1.3150    0.0000 C   0  0
   32.0200    1.7280    0.0000 C   0  0
   32.7350    1.3150    0.0000 C   0  0
   32.7350    0.4900    0.0000 C   0  0
   33.4490    0.0780    0.0000 C   0  0
   33.4490   -0.7470    0.0000 C   0  0
   32.7350   -1.1600    0.0000 C   0  0
   32.7350   -1.9850    0.0000 C   0  0
   32.0200   -2.3970    0.0000 C   0  0
   31.3060   -1.9850    0.0000 C   0  0
   30.5920   -2.3970    0.0000 C   0  0
   29.8770   -1.9850    0.0000 C   0  0
   29.1630   -2.3970    0.0000 C   0  0
   28.4480   -1.9850    0.0000 C   0  0
   27.7340   -2.3970    0.0000 C   0  0
   27.0190   -1.9850    0.0000 C   0  0
   26.3050   -2.3970    0.0000 C   0  0
   26.3050   -3.2220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09194

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15867

> <Molecular_Formula>
C41H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.468256

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   23.7170   -5.9100    0.0000 C   0  0
   23.7170   -6.7340    0.0000 C   0  0  1  0  0  0
   23.0030   -7.1470    0.0000 C   0  0
   24.4320   -5.4970    0.0000 O   0  0
   22.2880   -6.7340    0.0000 O   0  0
   24.4320   -7.1470    0.0000 O   0  0
   24.4320   -4.6720    0.0000 P   0  0
   23.6060   -4.6720    0.0000 O   0  0
   25.2560   -4.6720    0.0000 O   0  0
   24.4320   -3.8470    0.0000 O   0  0
   25.1460   -3.4340    0.0000 C   0  0
   25.1460   -2.6100    0.0000 C   0  0
   25.8600   -2.1970    0.0000 N   0  0
   20.8590   -9.2100    0.0000 C   0  0
   20.1450   -9.6220    0.0000 C   0  0
   20.1450  -10.4470    0.0000 C   0  0
   19.4300  -10.8600    0.0000 C   0  0
   18.7160  -10.4470    0.0000 C   0  0
   18.0010  -10.8600    0.0000 C   0  0
   17.2870  -10.4470    0.0000 C   0  0
   17.2870   -9.6220    0.0000 C   0  0
   16.5720   -9.2100    0.0000 C   0  0
   16.5720   -8.3840    0.0000 C   0  0
   17.2870   -7.9720    0.0000 C   0  0
   17.2870   -7.1470    0.0000 C   0  0
   18.0010   -6.7340    0.0000 C   0  0
   18.7160   -7.1470    0.0000 C   0  0
   19.4300   -6.7340    0.0000 C   0  0
   20.1450   -7.1470    0.0000 C   0  0
   20.8590   -6.7340    0.0000 C   0  0
   21.5740   -7.1470    0.0000 C   0  0
   21.5740   -7.9720    0.0000 O   0  0
   25.8600   -4.6720    0.0000 C   0  0
   26.5750   -4.2600    0.0000 C   0  0
   26.5750   -3.4340    0.0000 C   0  0
   27.2890   -3.0220    0.0000 C   0  0
   28.0040   -3.4340    0.0000 C   0  0
   28.7180   -3.0220    0.0000 C   0  0
   29.4330   -3.4340    0.0000 C   0  0
   29.4330   -4.2600    0.0000 C   0  0
   30.1470   -4.6720    0.0000 C   0  0
   30.1470   -5.4970    0.0000 C   0  0
   29.4330   -5.9100    0.0000 C   0  0
   29.4330   -6.7340    0.0000 C   0  0
   28.7180   -7.1470    0.0000 C   0  0
   28.0040   -6.7340    0.0000 C   0  0
   27.2890   -7.1470    0.0000 C   0  0
   26.5750   -6.7340    0.0000 C   0  0
   25.8600   -7.1470    0.0000 C   0  0
   25.1460   -6.7340    0.0000 C   0  0
   25.1460   -5.9100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09195

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15868

> <Molecular_Formula>
C41H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.452606

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.4970   -7.2860    0.0000 C   0  0
   24.4970   -8.1110    0.0000 C   0  0  1  0  0  0
   23.7820   -8.5240    0.0000 C   0  0
   25.2110   -6.8740    0.0000 O   0  0
   23.0680   -8.1110    0.0000 O   0  0
   25.2110   -8.5240    0.0000 O   0  0
   25.2110   -6.0490    0.0000 P   0  0
   24.3860   -6.0490    0.0000 O   0  0
   26.0360   -6.0490    0.0000 O   0  0
   25.2110   -5.2240    0.0000 O   0  0
   25.9260   -4.8120    0.0000 C   0  0
   25.9260   -3.9860    0.0000 C   0  0
   26.6400   -3.5740    0.0000 N   0  0
   21.6390  -10.5860    0.0000 C   0  0
   20.9240  -10.9990    0.0000 C   0  0
   20.9240  -11.8240    0.0000 C   0  0
   20.2100  -12.2360    0.0000 C   0  0
   19.4950  -11.8240    0.0000 C   0  0
   18.7810  -12.2360    0.0000 C   0  0
   18.0660  -11.8240    0.0000 C   0  0
   18.0660  -10.9990    0.0000 C   0  0
   17.3520  -10.5860    0.0000 C   0  0
   17.3520   -9.7620    0.0000 C   0  0
   18.0660   -9.3490    0.0000 C   0  0
   18.0660   -8.5240    0.0000 C   0  0
   18.7810   -8.1110    0.0000 C   0  0
   19.4950   -8.5240    0.0000 C   0  0
   20.2100   -8.1110    0.0000 C   0  0
   20.9240   -8.5240    0.0000 C   0  0
   21.6390   -8.1110    0.0000 C   0  0
   22.3530   -8.5240    0.0000 C   0  0
   22.3530   -9.3490    0.0000 O   0  0
   39.5010   -8.5240    0.0000 C   0  0
   38.7860   -8.1110    0.0000 C   0  0
   38.0720   -8.5240    0.0000 C   0  0
   37.3570   -8.1110    0.0000 C   0  0
   36.6430   -8.5240    0.0000 C   0  0
   35.9280   -8.1110    0.0000 C   0  0
   35.2140   -8.5240    0.0000 C   0  0
   34.4990   -8.1110    0.0000 C   0  0
   33.7850   -8.5240    0.0000 C   0  0
   33.0700   -8.1110    0.0000 C   0  0
   32.3560   -8.5240    0.0000 C   0  0
   31.6410   -8.1110    0.0000 C   0  0
   30.9270   -8.5240    0.0000 C   0  0
   30.2120   -8.1110    0.0000 C   0  0
   29.4980   -8.5240    0.0000 C   0  0
   28.7840   -8.1110    0.0000 C   0  0
   28.0690   -8.5240    0.0000 C   0  0
   27.3550   -8.1110    0.0000 C   0  0
   26.6400   -8.5240    0.0000 C   0  0
   25.9260   -8.1110    0.0000 C   0  0
   25.9260   -7.2860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:0)

> <Source_Id>
HMDB09196

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15869

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.4860   -2.9790    0.0000 C   0  0
   25.4860   -2.1540    0.0000 C   0  0  1  0  0  0
   24.7720   -1.7420    0.0000 C   0  0
   24.7720   -3.3920    0.0000 O   0  0
   24.0570   -2.1540    0.0000 O   0  0
   26.2010   -1.7420    0.0000 O   0  0
   24.7720   -4.2170    0.0000 P   0  0
   23.9470   -4.2170    0.0000 O   0  0
   25.5970   -4.2170    0.0000 O   0  0
   24.7720   -5.0420    0.0000 O   0  0
   24.0570   -5.4540    0.0000 C   0  0
   24.0570   -6.2790    0.0000 C   0  0
   23.3430   -6.6920    0.0000 N   0  0
   20.4850    4.0330    0.0000 C   0  0
   20.4850    3.2080    0.0000 C   0  0
   21.1990    2.7960    0.0000 C   0  0
   21.1990    1.9710    0.0000 C   0  0
   20.4850    1.5580    0.0000 C   0  0
   20.4850    0.7330    0.0000 C   0  0
   19.7700    0.3210    0.0000 C   0  0
   19.0560    0.7330    0.0000 C   0  0
   18.3420    0.3210    0.0000 C   0  0
   18.3420   -0.5040    0.0000 C   0  0
   19.0560   -0.9170    0.0000 C   0  0
   19.0560   -1.7420    0.0000 C   0  0
   19.7700   -2.1540    0.0000 C   0  0
   20.4850   -1.7420    0.0000 C   0  0
   21.1990   -2.1540    0.0000 C   0  0
   21.9140   -1.7420    0.0000 C   0  0
   22.6280   -2.1540    0.0000 C   0  0
   23.3430   -1.7420    0.0000 C   0  0
   23.3430   -0.9170    0.0000 O   0  0
   39.7760   -0.5040    0.0000 C   0  0
   39.0610   -0.9170    0.0000 C   0  0
   38.3470   -0.5040    0.0000 C   0  0
   37.6320   -0.9170    0.0000 C   0  0
   36.9180   -0.5040    0.0000 C   0  0
   36.2030   -0.9170    0.0000 C   0  0
   35.4890   -0.5040    0.0000 C   0  0
   34.7740   -0.9170    0.0000 C   0  0
   34.7740   -1.7420    0.0000 C   0  0
   34.0600   -2.1540    0.0000 C   0  0
   33.3450   -1.7420    0.0000 C   0  0
   32.6310   -2.1540    0.0000 C   0  0
   31.9160   -1.7420    0.0000 C   0  0
   31.2020   -2.1540    0.0000 C   0  0
   30.4880   -1.7420    0.0000 C   0  0
   29.7730   -2.1540    0.0000 C   0  0
   29.0580   -1.7420    0.0000 C   0  0
   28.3440   -2.1540    0.0000 C   0  0
   27.6300   -1.7420    0.0000 C   0  0
   26.9150   -2.1540    0.0000 C   0  0
   26.9150   -2.9790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))

> <Source_Id>
HMDB09197

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15870

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.0050   -3.0980    0.0000 C   0  0
   25.0050   -2.2730    0.0000 C   0  0  1  0  0  0
   24.2900   -1.8610    0.0000 C   0  0
   24.2900   -3.5110    0.0000 O   0  0
   23.5760   -2.2730    0.0000 O   0  0
   25.7190   -1.8610    0.0000 O   0  0
   24.2900   -4.3360    0.0000 P   0  0
   23.4660   -4.3360    0.0000 O   0  0
   25.1160   -4.3360    0.0000 O   0  0
   24.2900   -5.1610    0.0000 O   0  0
   23.5760   -5.5730    0.0000 C   0  0
   23.5760   -6.3980    0.0000 C   0  0
   22.8620   -6.8110    0.0000 N   0  0
   20.0040    3.9140    0.0000 C   0  0
   20.0040    3.0890    0.0000 C   0  0
   20.7180    2.6770    0.0000 C   0  0
   20.7180    1.8520    0.0000 C   0  0
   20.0040    1.4390    0.0000 C   0  0
   20.0040    0.6140    0.0000 C   0  0
   19.2890    0.2020    0.0000 C   0  0
   18.5750    0.6140    0.0000 C   0  0
   17.8600    0.2020    0.0000 C   0  0
   17.8600   -0.6230    0.0000 C   0  0
   18.5750   -1.0360    0.0000 C   0  0
   18.5750   -1.8610    0.0000 C   0  0
   19.2890   -2.2730    0.0000 C   0  0
   20.0040   -1.8610    0.0000 C   0  0
   20.7180   -2.2730    0.0000 C   0  0
   21.4330   -1.8610    0.0000 C   0  0
   22.1470   -2.2730    0.0000 C   0  0
   22.8620   -1.8610    0.0000 C   0  0
   22.8620   -1.0360    0.0000 O   0  0
   31.4350    0.6140    0.0000 C   0  0
   32.1500    0.2020    0.0000 C   0  0
   32.8640    0.6140    0.0000 C   0  0
   33.5790    0.2020    0.0000 C   0  0
   34.2930    0.6140    0.0000 C   0  0
   35.0080    0.2020    0.0000 C   0  0
   35.0080   -0.6230    0.0000 C   0  0
   34.2930   -1.0360    0.0000 C   0  0
   34.2930   -1.8610    0.0000 C   0  0
   33.5790   -2.2730    0.0000 C   0  0
   32.8640   -1.8610    0.0000 C   0  0
   32.1500   -2.2730    0.0000 C   0  0
   31.4350   -1.8610    0.0000 C   0  0
   30.7210   -2.2730    0.0000 C   0  0
   30.0060   -1.8610    0.0000 C   0  0
   29.2920   -2.2730    0.0000 C   0  0
   28.5770   -1.8610    0.0000 C   0  0
   27.8630   -2.2730    0.0000 C   0  0
   27.1480   -1.8610    0.0000 C   0  0
   26.4340   -2.2730    0.0000 C   0  0
   26.4340   -3.0980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09198

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15871

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.6040   -4.3800    0.0000 C   0  0
   16.8530   -4.0380    0.0000 C   0  0  1  0  0  0
   16.1820   -4.5170    0.0000 C   0  0
   18.2760   -3.9010    0.0000 O   0  0
   15.4310   -4.1750    0.0000 O   0  0
   16.7740   -3.2170    0.0000 O   0  0
   19.0260   -4.2430    0.0000 P   0  0
   19.3690   -3.4920    0.0000 O   0  0
   18.6840   -4.9940    0.0000 O   0  0
   19.7770   -4.5850    0.0000 O   0  0
   20.4490   -4.1060    0.0000 C   0  0
   21.2000   -4.4480    0.0000 C   0  0
   21.8710   -3.9700    0.0000 N   0  0
   14.2460   -6.7750    0.0000 C   0  0
   13.5740   -7.2540    0.0000 C   0  0
   13.6530   -8.0760    0.0000 C   0  0
   12.9810   -8.5550    0.0000 C   0  0
   12.2310   -8.2120    0.0000 C   0  0
   11.5590   -8.6910    0.0000 C   0  0
   10.8080   -8.3490    0.0000 C   0  0
   10.7290   -7.5280    0.0000 C   0  0
    9.9790   -7.1860    0.0000 C   0  0
    9.9000   -6.3650    0.0000 C   0  0
   10.5710   -5.8860    0.0000 C   0  0
   10.4920   -5.0640    0.0000 C   0  0
   11.1640   -4.5850    0.0000 C   0  0
   11.9150   -4.9280    0.0000 C   0  0
   12.5860   -4.4480    0.0000 C   0  0
   13.3370   -4.7910    0.0000 C   0  0
   14.0090   -4.3120    0.0000 C   0  0
   14.7590   -4.6540    0.0000 C   0  0
   14.8380   -5.4750    0.0000 O   0  0
   10.0180   -0.1370    0.0000 C   0  0
   10.6900    0.3420    0.0000 C   0  0
   11.4400    0.0000    0.0000 C   0  0
   12.1120    0.4790    0.0000 C   0  0
   12.8630    0.1360    0.0000 C   0  0
   13.5340    0.6160    0.0000 C   0  0
   14.2850    0.2730    0.0000 C   0  0
   14.9570    0.7520    0.0000 C   0  0
   14.8780    1.5740    0.0000 C   0  0
   15.5500    2.0530    0.0000 C   0  0
   16.3000    1.7100    0.0000 C   0  0
   16.9720    2.1900    0.0000 C   0  0
   17.7230    1.8470    0.0000 C   0  0
   17.8020    1.0260    0.0000 C   0  0
   18.5520    0.6840    0.0000 C   0  0
   18.6310   -0.1370    0.0000 C   0  0
   17.9600   -0.6160    0.0000 C   0  0
   18.0390   -1.4370    0.0000 C   0  0
   17.3670   -1.9160    0.0000 C   0  0
   17.4460   -2.7380    0.0000 C   0  0
   18.1970   -3.0800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09199

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15872

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.8320   -6.3390    0.0000 C   0  0
   23.8320   -7.1640    0.0000 C   0  0  1  0  0  0
   23.1180   -7.5770    0.0000 C   0  0
   24.5470   -5.9270    0.0000 O   0  0
   22.4030   -7.1640    0.0000 O   0  0
   24.5470   -7.5770    0.0000 O   0  0
   24.5470   -5.1020    0.0000 P   0  0
   23.7220   -5.1020    0.0000 O   0  0
   25.3720   -5.1020    0.0000 O   0  0
   24.5470   -4.2770    0.0000 O   0  0
   25.2610   -3.8640    0.0000 C   0  0
   25.2610   -3.0390    0.0000 C   0  0
   25.9760   -2.6270    0.0000 N   0  0
   20.9740   -9.6390    0.0000 C   0  0
   20.2600  -10.0520    0.0000 C   0  0
   20.2600  -10.8770    0.0000 C   0  0
   19.5450  -11.2890    0.0000 C   0  0
   18.8310  -10.8770    0.0000 C   0  0
   18.1160  -11.2890    0.0000 C   0  0
   17.4020  -10.8770    0.0000 C   0  0
   17.4020  -10.0520    0.0000 C   0  0
   16.6870   -9.6390    0.0000 C   0  0
   16.6870   -8.8140    0.0000 C   0  0
   17.4020   -8.4020    0.0000 C   0  0
   17.4020   -7.5770    0.0000 C   0  0
   18.1160   -7.1640    0.0000 C   0  0
   18.8310   -7.5770    0.0000 C   0  0
   19.5450   -7.1640    0.0000 C   0  0
   20.2600   -7.5770    0.0000 C   0  0
   20.9740   -7.1640    0.0000 C   0  0
   21.6890   -7.5770    0.0000 C   0  0
   21.6890   -8.4020    0.0000 O   0  0
   28.1190   -6.3390    0.0000 C   0  0
   28.8330   -5.9270    0.0000 C   0  0
   28.8330   -5.1020    0.0000 C   0  0
   29.5480   -4.6890    0.0000 C   0  0
   29.5480   -3.8640    0.0000 C   0  0
   30.2620   -3.4520    0.0000 C   0  0
   30.9770   -3.8640    0.0000 C   0  0
   30.9770   -4.6890    0.0000 C   0  0
   31.6910   -5.1020    0.0000 C   0  0
   31.6910   -5.9270    0.0000 C   0  0
   30.9770   -6.3390    0.0000 C   0  0
   30.9770   -7.1640    0.0000 C   0  0
   30.2620   -7.5770    0.0000 C   0  0
   29.5480   -7.1640    0.0000 C   0  0
   28.8330   -7.5770    0.0000 C   0  0
   28.1190   -7.1640    0.0000 C   0  0
   27.4040   -7.5770    0.0000 C   0  0
   26.6900   -7.1640    0.0000 C   0  0
   25.9760   -7.5770    0.0000 C   0  0
   25.2610   -7.1640    0.0000 C   0  0
   25.2610   -6.3390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09200

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15873

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.2600   -4.0490    0.0000 C   0  0
   16.5100   -3.7070    0.0000 C   0  0  1  0  0  0
   15.8380   -4.1860    0.0000 C   0  0
   17.9320   -3.5700    0.0000 O   0  0
   15.0870   -3.8440    0.0000 O   0  0
   16.4310   -2.8860    0.0000 O   0  0
   18.6830   -3.9120    0.0000 P   0  0
   19.0250   -3.1620    0.0000 O   0  0
   18.3400   -4.6630    0.0000 O   0  0
   19.4330   -4.2550    0.0000 O   0  0
   20.1050   -3.7760    0.0000 C   0  0
   20.8560   -4.1180    0.0000 C   0  0
   21.5280   -3.6390    0.0000 N   0  0
   13.9020   -6.4440    0.0000 C   0  0
   13.2300   -6.9240    0.0000 C   0  0
   13.3090   -7.7450    0.0000 C   0  0
   12.6380   -8.2240    0.0000 C   0  0
   11.8870   -7.8820    0.0000 C   0  0
   11.2150   -8.3610    0.0000 C   0  0
   10.4650   -8.0180    0.0000 C   0  0
   10.3860   -7.1970    0.0000 C   0  0
    9.6350   -6.8550    0.0000 C   0  0
    9.5560   -6.0340    0.0000 C   0  0
   10.2280   -5.5550    0.0000 C   0  0
   10.1480   -4.7340    0.0000 C   0  0
   10.8200   -4.2550    0.0000 C   0  0
   11.5710   -4.5970    0.0000 C   0  0
   12.2420   -4.1180    0.0000 C   0  0
   12.9930   -4.4600    0.0000 C   0  0
   13.6650   -3.9810    0.0000 C   0  0
   14.4160   -4.3230    0.0000 C   0  0
   14.4950   -5.1440    0.0000 O   0  0
   16.7860    0.8780    0.0000 C   0  0
   16.8650    0.0570    0.0000 C   0  0
   16.1940   -0.4220    0.0000 C   0  0
   15.4430   -0.0800    0.0000 C   0  0
   14.7710   -0.5590    0.0000 C   0  0
   14.0200   -0.2170    0.0000 C   0  0
   13.9420    0.6040    0.0000 C   0  0
   14.6130    1.0830    0.0000 C   0  0
   14.5340    1.9040    0.0000 C   0  0
   15.2060    2.3840    0.0000 C   0  0
   15.9560    2.0410    0.0000 C   0  0
   16.6280    2.5200    0.0000 C   0  0
   17.3790    2.1780    0.0000 C   0  0
   17.4580    1.3570    0.0000 C   0  0
   18.2090    1.0150    0.0000 C   0  0
   18.2880    0.1940    0.0000 C   0  0
   17.6160   -0.2860    0.0000 C   0  0
   17.6950   -1.1070    0.0000 C   0  0
   17.0230   -1.5860    0.0000 C   0  0
   17.1020   -2.4070    0.0000 C   0  0
   17.8530   -2.7490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09201

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15874

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.8320   -6.2260    0.0000 C   0  0
   23.8320   -7.0510    0.0000 C   0  0  1  0  0  0
   23.1180   -7.4630    0.0000 C   0  0
   24.5470   -5.8130    0.0000 O   0  0
   22.4030   -7.0510    0.0000 O   0  0
   24.5470   -7.4630    0.0000 O   0  0
   24.5470   -4.9880    0.0000 P   0  0
   23.7220   -4.9880    0.0000 O   0  0
   25.3720   -4.9880    0.0000 O   0  0
   24.5470   -4.1630    0.0000 O   0  0
   25.2610   -3.7510    0.0000 C   0  0
   25.2610   -2.9260    0.0000 C   0  0
   25.9760   -2.5130    0.0000 N   0  0
   20.9740   -9.5260    0.0000 C   0  0
   20.2600   -9.9380    0.0000 C   0  0
   20.2600  -10.7630    0.0000 C   0  0
   19.5450  -11.1760    0.0000 C   0  0
   18.8310  -10.7630    0.0000 C   0  0
   18.1160  -11.1760    0.0000 C   0  0
   17.4020  -10.7630    0.0000 C   0  0
   17.4020   -9.9380    0.0000 C   0  0
   16.6870   -9.5260    0.0000 C   0  0
   16.6870   -8.7010    0.0000 C   0  0
   17.4020   -8.2880    0.0000 C   0  0
   17.4020   -7.4630    0.0000 C   0  0
   18.1160   -7.0510    0.0000 C   0  0
   18.8310   -7.4630    0.0000 C   0  0
   19.5450   -7.0510    0.0000 C   0  0
   20.2600   -7.4630    0.0000 C   0  0
   20.9740   -7.0510    0.0000 C   0  0
   21.6890   -7.4630    0.0000 C   0  0
   21.6890   -8.2880    0.0000 O   0  0
   27.4040   -4.9880    0.0000 C   0  0
   28.1190   -4.5760    0.0000 C   0  0
   28.1190   -3.7510    0.0000 C   0  0
   28.8330   -3.3380    0.0000 C   0  0
   29.5480   -3.7510    0.0000 C   0  0
   30.2620   -3.3380    0.0000 C   0  0
   30.9770   -3.7510    0.0000 C   0  0
   30.9770   -4.5760    0.0000 C   0  0
   31.6910   -4.9880    0.0000 C   0  0
   31.6910   -5.8130    0.0000 C   0  0
   30.9770   -6.2260    0.0000 C   0  0
   30.9770   -7.0510    0.0000 C   0  0
   30.2620   -7.4630    0.0000 C   0  0
   29.5480   -7.0510    0.0000 C   0  0
   28.8330   -7.4630    0.0000 C   0  0
   28.1190   -7.0510    0.0000 C   0  0
   27.4040   -7.4630    0.0000 C   0  0
   26.6900   -7.0510    0.0000 C   0  0
   25.9760   -7.4630    0.0000 C   0  0
   25.2610   -7.0510    0.0000 C   0  0
   25.2610   -6.2260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09202

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15875

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.3520   -4.0040    0.0000 C   0  0
   16.6010   -3.6620    0.0000 C   0  0  1  0  0  0
   15.9300   -4.1410    0.0000 C   0  0
   18.0240   -3.5250    0.0000 O   0  0
   15.1790   -3.7990    0.0000 O   0  0
   16.5220   -2.8410    0.0000 O   0  0
   18.7740   -3.8670    0.0000 P   0  0
   19.1160   -3.1160    0.0000 O   0  0
   18.4320   -4.6180    0.0000 O   0  0
   19.5250   -4.2090    0.0000 O   0  0
   20.1970   -3.7300    0.0000 C   0  0
   20.9470   -4.0720    0.0000 C   0  0
   21.6190   -3.5930    0.0000 N   0  0
   13.9940   -6.3990    0.0000 C   0  0
   13.3220   -6.8780    0.0000 C   0  0
   13.4010   -7.7000    0.0000 C   0  0
   12.7290   -8.1780    0.0000 C   0  0
   11.9790   -7.8360    0.0000 C   0  0
   11.3070   -8.3150    0.0000 C   0  0
   10.5560   -7.9730    0.0000 C   0  0
   10.4770   -7.1520    0.0000 C   0  0
    9.7260   -6.8100    0.0000 C   0  0
    9.6480   -5.9890    0.0000 C   0  0
   10.3190   -5.5100    0.0000 C   0  0
   10.2400   -4.6880    0.0000 C   0  0
   10.9120   -4.2090    0.0000 C   0  0
   11.6620   -4.5520    0.0000 C   0  0
   12.3340   -4.0720    0.0000 C   0  0
   13.0850   -4.4150    0.0000 C   0  0
   13.7570   -3.9360    0.0000 C   0  0
   14.5070   -4.2780    0.0000 C   0  0
   14.5860   -5.0990    0.0000 O   0  0
   16.2850   -0.3770    0.0000 C   0  0
   16.3640   -1.1980    0.0000 C   0  0
   15.6930   -1.6770    0.0000 C   0  0
   14.9420   -1.3350    0.0000 C   0  0
   14.8630   -0.5140    0.0000 C   0  0
   14.1120   -0.1720    0.0000 C   0  0
   14.0330    0.6500    0.0000 C   0  0
   14.7050    1.1280    0.0000 C   0  0
   14.6260    1.9500    0.0000 C   0  0
   15.2980    2.4290    0.0000 C   0  0
   16.0480    2.0870    0.0000 C   0  0
   16.7200    2.5660    0.0000 C   0  0
   17.4700    2.2230    0.0000 C   0  0
   17.5500    1.4020    0.0000 C   0  0
   18.3000    1.0600    0.0000 C   0  0
   18.3790    0.2390    0.0000 C   0  0
   17.7080   -0.2400    0.0000 C   0  0
   17.7870   -1.0610    0.0000 C   0  0
   17.1150   -1.5400    0.0000 C   0  0
   17.1940   -2.3620    0.0000 C   0  0
   17.9450   -2.7040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09203

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15876

> <Molecular_Formula>
C43H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.468256

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.5730   -7.5680    0.0000 C   0  0
   24.5730   -8.3930    0.0000 C   0  0  1  0  0  0
   23.8580   -8.8050    0.0000 C   0  0
   25.2880   -7.1550    0.0000 O   0  0
   23.1440   -8.3930    0.0000 O   0  0
   25.2880   -8.8050    0.0000 O   0  0
   25.2880   -6.3300    0.0000 P   0  0
   24.4620   -6.3300    0.0000 O   0  0
   26.1120   -6.3300    0.0000 O   0  0
   25.2880   -5.5050    0.0000 O   0  0
   26.0020   -5.0930    0.0000 C   0  0
   26.0020   -4.2680    0.0000 C   0  0
   26.7160   -3.8550    0.0000 N   0  0
   21.7150  -10.8680    0.0000 C   0  0
   21.0010  -11.2800    0.0000 C   0  0
   21.0010  -12.1050    0.0000 C   0  0
   20.2860  -12.5180    0.0000 C   0  0
   19.5720  -12.1050    0.0000 C   0  0
   18.8570  -12.5180    0.0000 C   0  0
   18.1430  -12.1050    0.0000 C   0  0
   18.1430  -11.2800    0.0000 C   0  0
   17.4280  -10.8680    0.0000 C   0  0
   17.4280  -10.0430    0.0000 C   0  0
   18.1430   -9.6300    0.0000 C   0  0
   18.1430   -8.8050    0.0000 C   0  0
   18.8570   -8.3930    0.0000 C   0  0
   19.5720   -8.8050    0.0000 C   0  0
   20.2860   -8.3930    0.0000 C   0  0
   21.0010   -8.8050    0.0000 C   0  0
   21.7150   -8.3930    0.0000 C   0  0
   22.4300   -8.8050    0.0000 C   0  0
   22.4300   -9.6300    0.0000 O   0  0
   41.0060   -8.8050    0.0000 C   0  0
   40.2910   -8.3930    0.0000 C   0  0
   39.5770   -8.8050    0.0000 C   0  0
   38.8620   -8.3930    0.0000 C   0  0
   38.1480   -8.8050    0.0000 C   0  0
   37.4340   -8.3930    0.0000 C   0  0
   36.7190   -8.8050    0.0000 C   0  0
   36.0040   -8.3930    0.0000 C   0  0
   35.2900   -8.8050    0.0000 C   0  0
   34.5760   -8.3930    0.0000 C   0  0
   33.8610   -8.8050    0.0000 C   0  0
   33.1470   -8.3930    0.0000 C   0  0
   32.4320   -8.8050    0.0000 C   0  0
   31.7180   -8.3930    0.0000 C   0  0
   31.0030   -8.8050    0.0000 C   0  0
   30.2890   -8.3930    0.0000 C   0  0
   29.5740   -8.8050    0.0000 C   0  0
   28.8600   -8.3930    0.0000 C   0  0
   28.1450   -8.8050    0.0000 C   0  0
   27.4310   -8.3930    0.0000 C   0  0
   26.7160   -8.8050    0.0000 C   0  0
   26.0020   -8.3930    0.0000 C   0  0
   26.0020   -7.5680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:0)

> <Source_Id>
HMDB09204

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15877

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.5820   -2.7480    0.0000 C   0  0
   25.5820   -1.9230    0.0000 C   0  0  1  0  0  0
   24.8680   -1.5110    0.0000 C   0  0
   24.8680   -3.1610    0.0000 O   0  0
   24.1530   -1.9230    0.0000 O   0  0
   26.2970   -1.5110    0.0000 O   0  0
   24.8680   -3.9860    0.0000 P   0  0
   24.0430   -3.9860    0.0000 O   0  0
   25.6930   -3.9860    0.0000 O   0  0
   24.8680   -4.8110    0.0000 O   0  0
   24.1530   -5.2230    0.0000 C   0  0
   24.1530   -6.0480    0.0000 C   0  0
   23.4390   -6.4610    0.0000 N   0  0
   20.5810    4.2640    0.0000 C   0  0
   20.5810    3.4390    0.0000 C   0  0
   21.2950    3.0270    0.0000 C   0  0
   21.2950    2.2020    0.0000 C   0  0
   20.5810    1.7890    0.0000 C   0  0
   20.5810    0.9640    0.0000 C   0  0
   19.8660    0.5520    0.0000 C   0  0
   19.1520    0.9640    0.0000 C   0  0
   18.4370    0.5520    0.0000 C   0  0
   18.4370   -0.2730    0.0000 C   0  0
   19.1520   -0.6860    0.0000 C   0  0
   19.1520   -1.5110    0.0000 C   0  0
   19.8660   -1.9230    0.0000 C   0  0
   20.5810   -1.5110    0.0000 C   0  0
   21.2950   -1.9230    0.0000 C   0  0
   22.0100   -1.5110    0.0000 C   0  0
   22.7240   -1.9230    0.0000 C   0  0
   23.4390   -1.5110    0.0000 C   0  0
   23.4390   -0.6860    0.0000 O   0  0
   41.3000   -0.2730    0.0000 C   0  0
   40.5860   -0.6860    0.0000 C   0  0
   39.8720   -0.2730    0.0000 C   0  0
   39.1570   -0.6860    0.0000 C   0  0
   38.4430   -0.2730    0.0000 C   0  0
   37.7280   -0.6860    0.0000 C   0  0
   37.0140   -0.2730    0.0000 C   0  0
   36.2990   -0.6860    0.0000 C   0  0
   36.2990   -1.5110    0.0000 C   0  0
   35.5850   -1.9230    0.0000 C   0  0
   34.8700   -1.5110    0.0000 C   0  0
   34.1560   -1.9230    0.0000 C   0  0
   33.4410   -1.5110    0.0000 C   0  0
   32.7270   -1.9230    0.0000 C   0  0
   32.0120   -1.5110    0.0000 C   0  0
   31.2980   -1.9230    0.0000 C   0  0
   30.5830   -1.5110    0.0000 C   0  0
   29.8690   -1.9230    0.0000 C   0  0
   29.1540   -1.5110    0.0000 C   0  0
   28.4400   -1.9230    0.0000 C   0  0
   27.7260   -1.5110    0.0000 C   0  0
   27.0110   -1.9230    0.0000 C   0  0
   27.0110   -2.7480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))

> <Source_Id>
HMDB09205

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15878

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.1180   -2.8630    0.0000 C   0  0
   25.1180   -2.0380    0.0000 C   0  0  1  0  0  0
   24.4040   -1.6260    0.0000 C   0  0
   24.4040   -3.2760    0.0000 O   0  0
   23.6890   -2.0380    0.0000 O   0  0
   25.8320   -1.6260    0.0000 O   0  0
   24.4040   -4.1010    0.0000 P   0  0
   23.5790   -4.1010    0.0000 O   0  0
   25.2290   -4.1010    0.0000 O   0  0
   24.4040   -4.9260    0.0000 O   0  0
   23.6890   -5.3380    0.0000 C   0  0
   23.6890   -6.1630    0.0000 C   0  0
   22.9750   -6.5760    0.0000 N   0  0
   20.1170    4.1490    0.0000 C   0  0
   20.1170    3.3240    0.0000 C   0  0
   20.8310    2.9120    0.0000 C   0  0
   20.8310    2.0870    0.0000 C   0  0
   20.1170    1.6740    0.0000 C   0  0
   20.1170    0.8490    0.0000 C   0  0
   19.4020    0.4370    0.0000 C   0  0
   18.6880    0.8490    0.0000 C   0  0
   17.9730    0.4370    0.0000 C   0  0
   17.9730   -0.3880    0.0000 C   0  0
   18.6880   -0.8010    0.0000 C   0  0
   18.6880   -1.6260    0.0000 C   0  0
   19.4020   -2.0380    0.0000 C   0  0
   20.1170   -1.6260    0.0000 C   0  0
   20.8310   -2.0380    0.0000 C   0  0
   21.5460   -1.6260    0.0000 C   0  0
   22.2600   -2.0380    0.0000 C   0  0
   22.9750   -1.6260    0.0000 C   0  0
   22.9750   -0.8010    0.0000 O   0  0
   32.9770    0.8490    0.0000 C   0  0
   33.6920    0.4370    0.0000 C   0  0
   34.4060    0.8490    0.0000 C   0  0
   35.1210    0.4370    0.0000 C   0  0
   35.8350    0.8490    0.0000 C   0  0
   36.5500    0.4370    0.0000 C   0  0
   36.5500   -0.3880    0.0000 C   0  0
   35.8350   -0.8010    0.0000 C   0  0
   35.8350   -1.6260    0.0000 C   0  0
   35.1210   -2.0380    0.0000 C   0  0
   34.4060   -1.6260    0.0000 C   0  0
   33.6920   -2.0380    0.0000 C   0  0
   32.9770   -1.6260    0.0000 C   0  0
   32.2630   -2.0380    0.0000 C   0  0
   31.5480   -1.6260    0.0000 C   0  0
   30.8340   -2.0380    0.0000 C   0  0
   30.1190   -1.6260    0.0000 C   0  0
   29.4050   -2.0380    0.0000 C   0  0
   28.6900   -1.6260    0.0000 C   0  0
   27.9760   -2.0380    0.0000 C   0  0
   27.2620   -1.6260    0.0000 C   0  0
   26.5470   -2.0380    0.0000 C   0  0
   26.5470   -2.8630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09206

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15879

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.0570   -3.1260    0.0000 C   0  0
   24.0570   -2.3010    0.0000 C   0  0  1  0  0  0
   23.3430   -1.8880    0.0000 C   0  0
   23.3430   -3.5380    0.0000 O   0  0
   22.6280   -2.3010    0.0000 O   0  0
   24.7720   -1.8880    0.0000 O   0  0
   23.3430   -4.3630    0.0000 P   0  0
   22.5180   -4.3630    0.0000 O   0  0
   24.1680   -4.3630    0.0000 O   0  0
   23.3430   -5.1880    0.0000 O   0  0
   22.6280   -5.6010    0.0000 C   0  0
   22.6280   -6.4260    0.0000 C   0  0
   21.9140   -6.8380    0.0000 N   0  0
   19.0560    3.8870    0.0000 C   0  0
   19.0560    3.0620    0.0000 C   0  0
   19.7700    2.6490    0.0000 C   0  0
   19.7700    1.8240    0.0000 C   0  0
   19.0560    1.4120    0.0000 C   0  0
   19.0560    0.5870    0.0000 C   0  0
   18.3420    0.1740    0.0000 C   0  0
   17.6270    0.5870    0.0000 C   0  0
   16.9130    0.1740    0.0000 C   0  0
   16.9130   -0.6510    0.0000 C   0  0
   17.6270   -1.0630    0.0000 C   0  0
   17.6270   -1.8880    0.0000 C   0  0
   18.3420   -2.3010    0.0000 C   0  0
   19.0560   -1.8880    0.0000 C   0  0
   19.7700   -2.3010    0.0000 C   0  0
   20.4850   -1.8880    0.0000 C   0  0
   21.1990   -2.3010    0.0000 C   0  0
   21.9140   -1.8880    0.0000 C   0  0
   21.9140   -1.0630    0.0000 O   0  0
   29.7730   -0.6510    0.0000 C   0  0
   29.0590   -1.0630    0.0000 C   0  0
   28.3440   -0.6510    0.0000 C   0  0
   28.3440    0.1740    0.0000 C   0  0
   27.6300    0.5870    0.0000 C   0  0
   27.6300    1.4120    0.0000 C   0  0
   28.3440    1.8240    0.0000 C   0  0
   29.0590    1.4120    0.0000 C   0  0
   29.7730    1.8240    0.0000 C   0  0
   30.4880    1.4120    0.0000 C   0  0
   30.4880    0.5870    0.0000 C   0  0
   31.2020    0.1740    0.0000 C   0  0
   31.2020   -0.6510    0.0000 C   0  0
   30.4880   -1.0630    0.0000 C   0  0
   30.4880   -1.8880    0.0000 C   0  0
   29.7730   -2.3010    0.0000 C   0  0
   29.0590   -1.8880    0.0000 C   0  0
   28.3440   -2.3010    0.0000 C   0  0
   27.6300   -1.8880    0.0000 C   0  0
   26.9150   -2.3010    0.0000 C   0  0
   26.2010   -1.8880    0.0000 C   0  0
   25.4860   -2.3010    0.0000 C   0  0
   25.4860   -3.1260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09207

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15880

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.4080   -4.9930    0.0000 C   0  0
   16.6570   -4.6500    0.0000 C   0  0  1  0  0  0
   15.9850   -5.1290    0.0000 C   0  0
   18.0790   -4.5140    0.0000 O   0  0
   15.2340   -4.7870    0.0000 O   0  0
   16.5780   -3.8290    0.0000 O   0  0
   18.8300   -4.8560    0.0000 P   0  0
   19.1720   -4.1050    0.0000 O   0  0
   18.4880   -5.6060    0.0000 O   0  0
   19.5810   -5.1980    0.0000 O   0  0
   20.2520   -4.7190    0.0000 C   0  0
   21.0030   -5.0610    0.0000 C   0  0
   21.6750   -4.5820    0.0000 N   0  0
   14.0490   -7.3880    0.0000 C   0  0
   13.3780   -7.8670    0.0000 C   0  0
   13.4560   -8.6880    0.0000 C   0  0
   12.7850   -9.1670    0.0000 C   0  0
   12.0340   -8.8250    0.0000 C   0  0
   11.3620   -9.3040    0.0000 C   0  0
   10.6120   -8.9620    0.0000 C   0  0
   10.5330   -8.1400    0.0000 C   0  0
    9.7820   -7.7980    0.0000 C   0  0
    9.7030   -6.9770    0.0000 C   0  0
   10.3750   -6.4980    0.0000 C   0  0
   10.2960   -5.6770    0.0000 C   0  0
   10.9670   -5.1980    0.0000 C   0  0
   11.7180   -5.5400    0.0000 C   0  0
   12.3900   -5.0610    0.0000 C   0  0
   13.1400   -5.4030    0.0000 C   0  0
   13.8120   -4.9240    0.0000 C   0  0
   14.5630   -5.2660    0.0000 C   0  0
   14.6420   -6.0880    0.0000 O   0  0
   11.8370    0.6880    0.0000 C   0  0
   12.5080    1.1660    0.0000 C   0  0
   12.4290    1.9880    0.0000 C   0  0
   13.1010    2.4670    0.0000 C   0  0
   13.0220    3.2880    0.0000 C   0  0
   13.6940    3.7670    0.0000 C   0  0
   14.4440    3.4250    0.0000 C   0  0
   14.5230    2.6040    0.0000 C   0  0
   15.2740    2.2610    0.0000 C   0  0
   15.3530    1.4400    0.0000 C   0  0
   14.6810    0.9610    0.0000 C   0  0
   14.7600    0.1400    0.0000 C   0  0
   14.0890   -0.3390    0.0000 C   0  0
   13.3380    0.0030    0.0000 C   0  0
   12.6660   -0.4760    0.0000 C   0  0
   12.7450   -1.2970    0.0000 C   0  0
   13.4960   -1.6390    0.0000 C   0  0
   14.1680   -1.1600    0.0000 C   0  0
   14.9180   -1.5020    0.0000 C   0  0
   14.9970   -2.3240    0.0000 C   0  0
   15.7480   -2.6660    0.0000 C   0  0
   15.8270   -3.4870    0.0000 C   0  0
   15.1560   -3.9660    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09208

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15881

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.9690   -3.1840    0.0000 C   0  0
   23.9690   -2.3590    0.0000 C   0  0  1  0  0  0
   23.2540   -1.9460    0.0000 C   0  0
   23.2540   -3.5960    0.0000 O   0  0
   22.5400   -2.3590    0.0000 O   0  0
   24.6830   -1.9460    0.0000 O   0  0
   23.2540   -4.4220    0.0000 P   0  0
   22.4300   -4.4220    0.0000 O   0  0
   24.0800   -4.4220    0.0000 O   0  0
   23.2540   -5.2460    0.0000 O   0  0
   22.5400   -5.6590    0.0000 C   0  0
   22.5400   -6.4840    0.0000 C   0  0
   21.8260   -6.8960    0.0000 N   0  0
   18.9680    3.8280    0.0000 C   0  0
   18.9680    3.0040    0.0000 C   0  0
   19.6820    2.5910    0.0000 C   0  0
   19.6820    1.7660    0.0000 C   0  0
   18.9680    1.3540    0.0000 C   0  0
   18.9680    0.5280    0.0000 C   0  0
   18.2530    0.1160    0.0000 C   0  0
   17.5390    0.5280    0.0000 C   0  0
   16.8240    0.1160    0.0000 C   0  0
   16.8240   -0.7090    0.0000 C   0  0
   17.5390   -1.1220    0.0000 C   0  0
   17.5390   -1.9460    0.0000 C   0  0
   18.2530   -2.3590    0.0000 C   0  0
   18.9680   -1.9460    0.0000 C   0  0
   19.6820   -2.3590    0.0000 C   0  0
   20.3970   -1.9460    0.0000 C   0  0
   21.1110   -2.3590    0.0000 C   0  0
   21.8260   -1.9460    0.0000 C   0  0
   21.8260   -1.1220    0.0000 O   0  0
   28.2560   -0.7090    0.0000 C   0  0
   27.5410   -1.1220    0.0000 C   0  0
   26.8270   -0.7090    0.0000 C   0  0
   26.8270    0.1160    0.0000 C   0  0
   27.5410    0.5280    0.0000 C   0  0
   27.5410    1.3540    0.0000 C   0  0
   28.2560    1.7660    0.0000 C   0  0
   28.9700    1.3540    0.0000 C   0  0
   29.6850    1.7660    0.0000 C   0  0
   30.3990    1.3540    0.0000 C   0  0
   30.3990    0.5280    0.0000 C   0  0
   31.1140    0.1160    0.0000 C   0  0
   31.1140   -0.7090    0.0000 C   0  0
   30.3990   -1.1220    0.0000 C   0  0
   30.3990   -1.9460    0.0000 C   0  0
   29.6850   -2.3590    0.0000 C   0  0
   28.9700   -1.9460    0.0000 C   0  0
   28.2560   -2.3590    0.0000 C   0  0
   27.5410   -1.9460    0.0000 C   0  0
   26.8270   -2.3590    0.0000 C   0  0
   26.1120   -1.9460    0.0000 C   0  0
   25.3980   -2.3590    0.0000 C   0  0
   25.3980   -3.1840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09209

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15882

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.4080   -5.0870    0.0000 C   0  0
   16.6570   -4.7450    0.0000 C   0  0  1  0  0  0
   15.9850   -5.2240    0.0000 C   0  0
   18.0790   -4.6080    0.0000 O   0  0
   15.2340   -4.8820    0.0000 O   0  0
   16.5780   -3.9240    0.0000 O   0  0
   18.8300   -4.9500    0.0000 P   0  0
   19.1720   -4.2000    0.0000 O   0  0
   18.4880   -5.7010    0.0000 O   0  0
   19.5810   -5.2930    0.0000 O   0  0
   20.2520   -4.8140    0.0000 C   0  0
   21.0030   -5.1560    0.0000 C   0  0
   21.6750   -4.6770    0.0000 N   0  0
   14.0490   -7.4820    0.0000 C   0  0
   13.3780   -7.9620    0.0000 C   0  0
   13.4560   -8.7830    0.0000 C   0  0
   12.7850   -9.2620    0.0000 C   0  0
   12.0340   -8.9200    0.0000 C   0  0
   11.3620   -9.3990    0.0000 C   0  0
   10.6120   -9.0560    0.0000 C   0  0
   10.5330   -8.2350    0.0000 C   0  0
    9.7820   -7.8930    0.0000 C   0  0
    9.7030   -7.0720    0.0000 C   0  0
   10.3750   -6.5930    0.0000 C   0  0
   10.2960   -5.7720    0.0000 C   0  0
   10.9670   -5.2930    0.0000 C   0  0
   11.7180   -5.6350    0.0000 C   0  0
   12.3900   -5.1560    0.0000 C   0  0
   13.1400   -5.4980    0.0000 C   0  0
   13.8120   -5.0190    0.0000 C   0  0
   14.5630   -5.3610    0.0000 C   0  0
   14.6420   -6.1820    0.0000 O   0  0
   11.0070    1.7560    0.0000 C   0  0
   11.6790    2.2350    0.0000 C   0  0
   11.6000    3.0560    0.0000 C   0  0
   12.2710    3.5350    0.0000 C   0  0
   13.0220    3.1930    0.0000 C   0  0
   13.6940    3.6720    0.0000 C   0  0
   14.4440    3.3300    0.0000 C   0  0
   14.5230    2.5090    0.0000 C   0  0
   15.2740    2.1670    0.0000 C   0  0
   15.3530    1.3460    0.0000 C   0  0
   14.6810    0.8660    0.0000 C   0  0
   14.7600    0.0450    0.0000 C   0  0
   14.0890   -0.4340    0.0000 C   0  0
   13.3380   -0.0920    0.0000 C   0  0
   12.6660   -0.5710    0.0000 C   0  0
   12.7450   -1.3920    0.0000 C   0  0
   13.4960   -1.7340    0.0000 C   0  0
   14.1680   -1.2550    0.0000 C   0  0
   14.9180   -1.5970    0.0000 C   0  0
   14.9970   -2.4180    0.0000 C   0  0
   15.7480   -2.7600    0.0000 C   0  0
   15.8270   -3.5820    0.0000 C   0  0
   15.1560   -4.0610    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09210

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15883

> <Molecular_Formula>
C45H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.483906

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.6370   -7.8550    0.0000 C   0  0
   24.6370   -8.6800    0.0000 C   0  0  1  0  0  0
   23.9230   -9.0920    0.0000 C   0  0
   25.3520   -7.4420    0.0000 O   0  0
   23.2080   -8.6800    0.0000 O   0  0
   25.3520   -9.0920    0.0000 O   0  0
   25.3520   -6.6170    0.0000 P   0  0
   24.5270   -6.6170    0.0000 O   0  0
   26.1770   -6.6170    0.0000 O   0  0
   25.3520   -5.7920    0.0000 O   0  0
   26.0660   -5.3800    0.0000 C   0  0
   26.0660   -4.5550    0.0000 C   0  0
   26.7810   -4.1420    0.0000 N   0  0
   21.7800  -11.1550    0.0000 C   0  0
   21.0650  -11.5670    0.0000 C   0  0
   21.0650  -12.3920    0.0000 C   0  0
   20.3510  -12.8050    0.0000 C   0  0
   19.6360  -12.3920    0.0000 C   0  0
   18.9220  -12.8050    0.0000 C   0  0
   18.2070  -12.3920    0.0000 C   0  0
   18.2070  -11.5670    0.0000 C   0  0
   17.4930  -11.1550    0.0000 C   0  0
   17.4930  -10.3300    0.0000 C   0  0
   18.2070   -9.9170    0.0000 C   0  0
   18.2070   -9.0920    0.0000 C   0  0
   18.9220   -8.6800    0.0000 C   0  0
   19.6360   -9.0920    0.0000 C   0  0
   20.3510   -8.6800    0.0000 C   0  0
   21.0650   -9.0920    0.0000 C   0  0
   21.7800   -8.6800    0.0000 C   0  0
   22.4940   -9.0920    0.0000 C   0  0
   22.4940   -9.9170    0.0000 O   0  0
   42.4990   -9.0920    0.0000 C   0  0
   41.7850   -8.6800    0.0000 C   0  0
   41.0700   -9.0920    0.0000 C   0  0
   40.3560   -8.6800    0.0000 C   0  0
   39.6410   -9.0920    0.0000 C   0  0
   38.9270   -8.6800    0.0000 C   0  0
   38.2120   -9.0920    0.0000 C   0  0
   37.4980   -8.6800    0.0000 C   0  0
   36.7830   -9.0920    0.0000 C   0  0
   36.0690   -8.6800    0.0000 C   0  0
   35.3540   -9.0920    0.0000 C   0  0
   34.6400   -8.6800    0.0000 C   0  0
   33.9260   -9.0920    0.0000 C   0  0
   33.2110   -8.6800    0.0000 C   0  0
   32.4970   -9.0920    0.0000 C   0  0
   31.7820   -8.6800    0.0000 C   0  0
   31.0680   -9.0920    0.0000 C   0  0
   30.3530   -8.6800    0.0000 C   0  0
   29.6390   -9.0920    0.0000 C   0  0
   28.9240   -8.6800    0.0000 C   0  0
   28.2100   -9.0920    0.0000 C   0  0
   27.4950   -8.6800    0.0000 C   0  0
   26.7810   -9.0920    0.0000 C   0  0
   26.0660   -8.6800    0.0000 C   0  0
   26.0660   -7.8550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/24:0)

> <Source_Id>
HMDB09211

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15884

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.6650   -2.5080    0.0000 C   0  0
   25.6650   -1.6840    0.0000 C   0  0  1  0  0  0
   24.9500   -1.2710    0.0000 C   0  0
   24.9500   -2.9210    0.0000 O   0  0
   24.2360   -1.6840    0.0000 O   0  0
   26.3790   -1.2710    0.0000 O   0  0
   24.9500   -3.7460    0.0000 P   0  0
   24.1250   -3.7460    0.0000 O   0  0
   25.7750   -3.7460    0.0000 O   0  0
   24.9500   -4.5710    0.0000 O   0  0
   24.2360   -4.9840    0.0000 C   0  0
   24.2360   -5.8080    0.0000 C   0  0
   23.5210   -6.2210    0.0000 N   0  0
   20.6640    4.5040    0.0000 C   0  0
   20.6640    3.6790    0.0000 C   0  0
   21.3780    3.2660    0.0000 C   0  0
   21.3780    2.4420    0.0000 C   0  0
   20.6640    2.0290    0.0000 C   0  0
   20.6640    1.2040    0.0000 C   0  0
   19.9490    0.7920    0.0000 C   0  0
   19.2350    1.2040    0.0000 C   0  0
   18.5200    0.7920    0.0000 C   0  0
   18.5200   -0.0340    0.0000 C   0  0
   19.2350   -0.4460    0.0000 C   0  0
   19.2350   -1.2710    0.0000 C   0  0
   19.9490   -1.6840    0.0000 C   0  0
   20.6640   -1.2710    0.0000 C   0  0
   21.3780   -1.6840    0.0000 C   0  0
   22.0920   -1.2710    0.0000 C   0  0
   22.8070   -1.6840    0.0000 C   0  0
   23.5210   -1.2710    0.0000 C   0  0
   23.5210   -0.4460    0.0000 O   0  0
   42.8120   -0.0340    0.0000 C   0  0
   42.0980   -0.4460    0.0000 C   0  0
   41.3830   -0.0340    0.0000 C   0  0
   40.6690   -0.4460    0.0000 C   0  0
   39.9540   -0.0340    0.0000 C   0  0
   39.2400   -0.4460    0.0000 C   0  0
   38.5250   -0.0340    0.0000 C   0  0
   37.8110   -0.4460    0.0000 C   0  0
   37.8110   -1.2710    0.0000 C   0  0
   37.0960   -1.6840    0.0000 C   0  0
   36.3820   -1.2710    0.0000 C   0  0
   35.6670   -1.6840    0.0000 C   0  0
   34.9530   -1.2710    0.0000 C   0  0
   34.2380   -1.6840    0.0000 C   0  0
   33.5240   -1.2710    0.0000 C   0  0
   32.8100   -1.6840    0.0000 C   0  0
   32.0950   -1.2710    0.0000 C   0  0
   31.3810   -1.6840    0.0000 C   0  0
   30.6660   -1.2710    0.0000 C   0  0
   29.9520   -1.6840    0.0000 C   0  0
   29.2370   -1.2710    0.0000 C   0  0
   28.5230   -1.6840    0.0000 C   0  0
   27.8080   -1.2710    0.0000 C   0  0
   27.0940   -1.6840    0.0000 C   0  0
   27.0940   -2.5080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))

> <Source_Id>
HMDB09212

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15885

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   17.3880   -2.6100    0.0000 C   0  0
   16.6370   -2.2680    0.0000 C   0  0  1  0  0  0
   15.9650   -2.7470    0.0000 C   0  0
   18.0600   -2.1320    0.0000 O   0  0
   15.2150   -2.4050    0.0000 O   0  0
   16.5580   -1.4470    0.0000 O   0  0
   18.8100   -2.4740    0.0000 P   0  0
   19.1520   -1.7230    0.0000 O   0  0
   18.4680   -3.2240    0.0000 O   0  0
   19.5610   -2.8160    0.0000 O   0  0
   20.2320   -2.3370    0.0000 C   0  0
   20.9830   -2.6790    0.0000 C   0  0
   21.6550   -2.2000    0.0000 N   0  0
   14.0290   -5.0060    0.0000 C   0  0
   13.3580   -5.4850    0.0000 C   0  0
   13.4370   -6.3060    0.0000 C   0  0
   12.7650   -6.7850    0.0000 C   0  0
   12.0140   -6.4430    0.0000 C   0  0
   11.3430   -6.9220    0.0000 C   0  0
   10.5920   -6.5800    0.0000 C   0  0
   10.5130   -5.7580    0.0000 C   0  0
    9.7620   -5.4160    0.0000 C   0  0
    9.6830   -4.5950    0.0000 C   0  0
   10.3550   -4.1160    0.0000 C   0  0
   10.2760   -3.2950    0.0000 C   0  0
   10.9480   -2.8160    0.0000 C   0  0
   11.6980   -3.1580    0.0000 C   0  0
   12.3700   -2.6790    0.0000 C   0  0
   13.1210   -3.0210    0.0000 C   0  0
   13.7920   -2.5420    0.0000 C   0  0
   14.5430   -2.8840    0.0000 C   0  0
   14.6220   -3.7050    0.0000 O   0  0
   15.8070   -1.1050    0.0000 C   0  0
   15.7280   -0.2840    0.0000 C   0  0
   16.4000    0.1950    0.0000 C   0  0
   17.1510   -0.1470    0.0000 C   0  0
   17.8220    0.3320    0.0000 C   0  0
   18.5730   -0.0100    0.0000 C   0  0
   19.2450    0.4690    0.0000 C   0  0
   19.9960    0.1270    0.0000 C   0  0
   20.6670    0.6060    0.0000 C   0  0
   21.4180    0.2640    0.0000 C   0  0
   22.0900    0.7430    0.0000 C   0  0
   22.8400    0.4010    0.0000 C   0  0
   23.5120    0.8800    0.0000 C   0  0
   24.2630    0.5380    0.0000 C   0  0
   24.9340    1.0160    0.0000 C   0  0
   25.6850    0.6740    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/dm16:0)

> <Source_Id>
HMDB09213

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15886

> <Molecular_Formula>
C39H70NO7P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
695.488991

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   15.3500  -10.0390    0.0000 C   0  0
   14.6350   -9.6260    0.0000 C   0  0  1  0  0  0
   13.9210  -10.0390    0.0000 C   0  0
   16.0640   -9.6260    0.0000 O   0  0
   13.2060   -9.6260    0.0000 O   0  0
   14.6350   -8.8020    0.0000 O   0  0
   16.7790  -10.0390    0.0000 P   0  0
   17.1910   -9.3250    0.0000 O   0  0
   16.3660  -10.7540    0.0000 O   0  0
   17.4930  -10.4520    0.0000 O   0  0
   18.2080  -10.0390    0.0000 C   0  0
   18.9220  -10.4520    0.0000 C   0  0
   19.6360  -10.0390    0.0000 N   0  0
   11.7770  -12.1020    0.0000 C   0  0
   11.0630  -12.5140    0.0000 C   0  0
   11.0630  -13.3390    0.0000 C   0  0
   10.3480  -13.7520    0.0000 C   0  0
    9.6340  -13.3390    0.0000 C   0  0
    8.9190  -13.7520    0.0000 C   0  0
    8.2050  -13.3390    0.0000 C   0  0
    8.2050  -12.5140    0.0000 C   0  0
    7.4900  -12.1020    0.0000 C   0  0
    7.4900  -11.2760    0.0000 C   0  0
    8.2050  -10.8640    0.0000 C   0  0
    8.2050  -10.0390    0.0000 C   0  0
    8.9190   -9.6260    0.0000 C   0  0
    9.6340  -10.0390    0.0000 C   0  0
   10.3480   -9.6260    0.0000 C   0  0
   11.0630  -10.0390    0.0000 C   0  0
   11.7770   -9.6260    0.0000 C   0  0
   12.4920  -10.0390    0.0000 C   0  0
   12.4920  -10.8640    0.0000 O   0  0
   13.9210   -8.3890    0.0000 C   0  0
   13.9210   -7.5640    0.0000 C   0  0
   14.6350   -7.1520    0.0000 C   0  0
   15.3500   -7.5640    0.0000 C   0  0
   16.0640   -7.1520    0.0000 C   0  0
   16.7790   -7.5640    0.0000 C   0  0
   17.4930   -7.1520    0.0000 C   0  0
   18.2080   -7.5640    0.0000 C   0  0
   18.9220   -7.1520    0.0000 C   0  0
   19.6360   -7.5640    0.0000 C   0  0
   20.3510   -7.1520    0.0000 C   0  0
   21.0650   -7.5640    0.0000 C   0  0
   21.7800   -7.1520    0.0000 C   0  0
   22.4940   -7.5640    0.0000 C   0  0
   23.2090   -7.1520    0.0000 C   0  0
   23.9230   -7.5640    0.0000 C   0  0
   24.6380   -7.1520    0.0000 C   0  0
   25.3520   -7.5640    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/dm18:0)

> <Source_Id>
HMDB09214

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15887

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.1700   -3.8110    0.0000 C   0  0
   16.4190   -3.4690    0.0000 C   0  0  1  0  0  0
   15.7480   -3.9480    0.0000 C   0  0
   17.8420   -3.3320    0.0000 O   0  0
   14.9970   -3.6060    0.0000 O   0  0
   16.3400   -2.6480    0.0000 O   0  0
   18.5920   -3.6740    0.0000 P   0  0
   18.9340   -2.9230    0.0000 O   0  0
   18.2500   -4.4250    0.0000 O   0  0
   19.3430   -4.0160    0.0000 O   0  0
   20.0150   -3.5370    0.0000 C   0  0
   20.7650   -3.8790    0.0000 C   0  0
   21.4370   -3.4000    0.0000 N   0  0
   13.8120   -6.2060    0.0000 C   0  0
   13.1400   -6.6850    0.0000 C   0  0
   13.2190   -7.5060    0.0000 C   0  0
   12.5470   -7.9850    0.0000 C   0  0
   11.7960   -7.6430    0.0000 C   0  0
   11.1250   -8.1220    0.0000 C   0  0
   10.3740   -7.7800    0.0000 C   0  0
   10.2950   -6.9590    0.0000 C   0  0
    9.5440   -6.6170    0.0000 C   0  0
    9.4650   -5.7960    0.0000 C   0  0
   10.1370   -5.3160    0.0000 C   0  0
   10.0580   -4.4950    0.0000 C   0  0
   10.7300   -4.0160    0.0000 C   0  0
   11.4800   -4.3580    0.0000 C   0  0
   12.1520   -3.8790    0.0000 C   0  0
   12.9030   -4.2220    0.0000 C   0  0
   13.5740   -3.7420    0.0000 C   0  0
   14.3250   -4.0850    0.0000 C   0  0
   14.4040   -4.9060    0.0000 O   0  0
   15.5900   -2.3050    0.0000 C   0  0
   15.5100   -1.4840    0.0000 C   0  0
   16.1820   -1.0050    0.0000 C   0  0
   16.1030   -0.1840    0.0000 C   0  0
   16.7750    0.2950    0.0000 C   0  0
   16.6960    1.1160    0.0000 C   0  0
   17.3670    1.5950    0.0000 C   0  0
   17.2880    2.4160    0.0000 C   0  0
   17.9600    2.8960    0.0000 C   0  0
   17.8810    3.7170    0.0000 C   0  0
   18.5530    4.1960    0.0000 C   0  0
   19.3030    3.8540    0.0000 C   0  0
   19.3820    3.0320    0.0000 C   0  0
   18.7110    2.5530    0.0000 C   0  0
   18.7900    1.7320    0.0000 C   0  0
   18.1180    1.2530    0.0000 C   0  0
   18.1970    0.4320    0.0000 C   0  0
   17.5260   -0.0470    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/dm18:1(11Z))

> <Source_Id>
HMDB09215

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15888

> <Molecular_Formula>
C41H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.504641

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.5100   -3.5310    0.0000 C   0  0
   16.7590   -3.1890    0.0000 C   0  0  1  0  0  0
   16.0870   -3.6680    0.0000 C   0  0
   18.1810   -3.0520    0.0000 O   0  0
   15.3360   -3.3260    0.0000 O   0  0
   16.6800   -2.3670    0.0000 O   0  0
   18.9320   -3.3940    0.0000 P   0  0
   19.2740   -2.6430    0.0000 O   0  0
   18.5900   -4.1450    0.0000 O   0  0
   19.6830   -3.7360    0.0000 O   0  0
   20.3540   -3.2570    0.0000 C   0  0
   21.1050   -3.5990    0.0000 C   0  0
   21.7770   -3.1200    0.0000 N   0  0
   14.1510   -5.9260    0.0000 C   0  0
   13.4800   -6.4050    0.0000 C   0  0
   13.5590   -7.2260    0.0000 C   0  0
   12.8870   -7.7050    0.0000 C   0  0
   12.1360   -7.3630    0.0000 C   0  0
   11.4640   -7.8420    0.0000 C   0  0
   10.7140   -7.5000    0.0000 C   0  0
   10.6350   -6.6790    0.0000 C   0  0
    9.8840   -6.3370    0.0000 C   0  0
    9.8050   -5.5150    0.0000 C   0  0
   10.4770   -5.0360    0.0000 C   0  0
   10.3980   -4.2150    0.0000 C   0  0
   11.0690   -3.7360    0.0000 C   0  0
   11.8200   -4.0780    0.0000 C   0  0
   12.4920   -3.5990    0.0000 C   0  0
   13.2420   -3.9410    0.0000 C   0  0
   13.9140   -3.4620    0.0000 C   0  0
   14.6650   -3.8040    0.0000 C   0  0
   14.7440   -4.6260    0.0000 O   0  0
   15.9290   -2.0250    0.0000 C   0  0
   15.8500   -1.2040    0.0000 C   0  0
   16.5220   -0.7250    0.0000 C   0  0
   16.4430    0.0960    0.0000 C   0  0
   17.1140    0.5750    0.0000 C   0  0
   17.0360    1.3960    0.0000 C   0  0
   17.7070    1.8760    0.0000 C   0  0
   17.6280    2.6970    0.0000 C   0  0
   18.3000    3.1760    0.0000 C   0  0
   19.0500    2.8340    0.0000 C   0  0
   19.1300    2.0120    0.0000 C   0  0
   18.4580    1.5330    0.0000 C   0  0
   18.5370    0.7120    0.0000 C   0  0
   17.8650    0.2330    0.0000 C   0  0
   17.9440   -0.5880    0.0000 C   0  0
   17.2720   -1.0670    0.0000 C   0  0
   17.3520   -1.8880    0.0000 C   0  0
   18.1020   -2.2300    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 33  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(18:4(6Z,9Z,12Z,15Z)/dm18:1(9Z))

> <Source_Id>
HMDB09216

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(18:4(6Z,9Z,12Z,15Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
15889

> <Molecular_Formula>
C41H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.504641

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   16.4110    1.6900    0.0000 C   0  0
   16.4110    0.8650    0.0000 C   0  0  1  0  0  0
   15.6970    0.4520    0.0000 C   0  0
   17.1260    2.1020    0.0000 O   0  0
   14.9820    0.8650    0.0000 O   0  0
   17.1260    0.4520    0.0000 O   0  0
   17.1260    2.9270    0.0000 P   0  0
   16.3010    2.9270    0.0000 O   0  0
   17.9510    2.9270    0.0000 O   0  0
   17.1260    3.7520    0.0000 O   0  0
   17.8400    4.1650    0.0000 C   0  0
   17.8400    4.9900    0.0000 C   0  0
   18.5550    5.4020    0.0000 N   0  0
   27.1280    0.4520    0.0000 C   0  0
   26.4140    0.8650    0.0000 C   0  0
   25.6990    0.4520    0.0000 C   0  0
   24.9850    0.8650    0.0000 C   0  0
   24.2700    0.4520    0.0000 C   0  0
   23.5560    0.8650    0.0000 C   0  0
   22.8420    0.4520    0.0000 C   0  0
   22.1270    0.8650    0.0000 C   0  0
   21.4120    0.4520    0.0000 C   0  0
   20.6980    0.8650    0.0000 C   0  0
   19.9840    0.4520    0.0000 C   0  0
   19.2690    0.8650    0.0000 C   0  0
   18.5550    0.4520    0.0000 C   0  0
   17.8400    0.8650    0.0000 C   0  0
   17.8400    1.6900    0.0000 O   0  0
    0.6930    0.8650    0.0000 C   0  0
    1.4070    0.4520    0.0000 C   0  0
    2.1220    0.8650    0.0000 C   0  0
    2.8360    0.4520    0.0000 C   0  0
    3.5510    0.8650    0.0000 C   0  0
    4.2650    0.4520    0.0000 C   0  0
    4.9800    0.8650    0.0000 C   0  0
    5.6940    0.4520    0.0000 C   0  0
    6.4090    0.8650    0.0000 C   0  0
    7.1230    0.4520    0.0000 C   0  0
    7.8380    0.8650    0.0000 C   0  0
    8.5520    0.4520    0.0000 C   0  0
    9.2660    0.8650    0.0000 C   0  0
    9.9810    0.4520    0.0000 C   0  0
   10.6950    0.8650    0.0000 C   0  0
   11.4100    0.4520    0.0000 C   0  0
   12.1240    0.8650    0.0000 C   0  0
   12.8390    0.4520    0.0000 C   0  0
   13.5530    0.8650    0.0000 C   0  0
   14.2680    0.4520    0.0000 C   0  0
   14.2680   -0.3730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 48  1  0
  6 27  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:0/14:0)

> <Source_Id>
HMDB09217

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
15890

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   39.4170   -0.5240    0.0000 C   0  0
   39.4170    0.3010    0.0000 C   0  0  1  0  0  0
   38.7030    0.7140    0.0000 C   0  0
   38.7030   -0.9360    0.0000 O   0  0
   37.9880    0.3010    0.0000 O   0  0
   40.1320    0.7140    0.0000 O   0  0
   38.7030   -1.7610    0.0000 P   0  0
   39.5280   -1.7610    0.0000 O   0  0
   37.8780   -1.7610    0.0000 O   0  0
   38.7030   -2.5860    0.0000 O   0  0
   37.9880   -2.9990    0.0000 C   0  0
   37.9880   -3.8240    0.0000 C   0  0
   37.2740   -4.2360    0.0000 N   0  0
   23.6990    0.3010    0.0000 C   0  0
   24.4130    0.7140    0.0000 C   0  0
   25.1280    0.3010    0.0000 C   0  0
   25.8420    0.7140    0.0000 C   0  0
   26.5570    0.3010    0.0000 C   0  0
   27.2710    0.7140    0.0000 C   0  0
   27.9860    0.3010    0.0000 C   0  0
   28.7000    0.7140    0.0000 C   0  0
   29.4150    0.3010    0.0000 C   0  0
   30.1290    0.7140    0.0000 C   0  0
   30.8440    0.3010    0.0000 C   0  0
   31.5580    0.7140    0.0000 C   0  0
   32.2720    0.3010    0.0000 C   0  0
   32.9870    0.7140    0.0000 C   0  0
   33.7010    0.3010    0.0000 C   0  0
   34.4160    0.7140    0.0000 C   0  0
   35.1300    0.3010    0.0000 C   0  0
   35.8450    0.7140    0.0000 C   0  0
   36.5590    0.3010    0.0000 C   0  0
   37.2740    0.7140    0.0000 C   0  0
   37.2740    1.5390    0.0000 O   0  0
   45.8470    3.1890    0.0000 C   0  0
   46.5620    2.7760    0.0000 C   0  0
   46.5620    1.9510    0.0000 C   0  0
   47.2760    1.5390    0.0000 C   0  0
   47.2760    0.7140    0.0000 C   0  0
   46.5620    0.3010    0.0000 C   0  0
   45.8470    0.7140    0.0000 C   0  0
   45.1330    0.3010    0.0000 C   0  0
   44.4180    0.7140    0.0000 C   0  0
   43.7040    0.3010    0.0000 C   0  0
   42.9900    0.7140    0.0000 C   0  0
   42.2750    0.3010    0.0000 C   0  0
   41.5610    0.7140    0.0000 C   0  0
   40.8460    0.3010    0.0000 C   0  0
   40.8460   -0.5240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:0/14:1(9Z))

> <Source_Id>
HMDB09218

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15891

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   39.7680   -0.4270    0.0000 C   0  0
   39.7680    0.3980    0.0000 C   0  0  1  0  0  0
   39.0530    0.8110    0.0000 C   0  0
   39.0530   -0.8390    0.0000 O   0  0
   38.3390    0.3980    0.0000 O   0  0
   40.4820    0.8110    0.0000 O   0  0
   39.0530   -1.6640    0.0000 P   0  0
   39.8780   -1.6640    0.0000 O   0  0
   38.2280   -1.6640    0.0000 O   0  0
   39.0530   -2.4890    0.0000 O   0  0
   38.3390   -2.9020    0.0000 C   0  0
   38.3390   -3.7270    0.0000 C   0  0
   37.6240   -4.1390    0.0000 N   0  0
   24.0490    0.3980    0.0000 C   0  0
   24.7640    0.8110    0.0000 C   0  0
   25.4780    0.3980    0.0000 C   0  0
   26.1930    0.8110    0.0000 C   0  0
   26.9070    0.3980    0.0000 C   0  0
   27.6220    0.8110    0.0000 C   0  0
   28.3360    0.3980    0.0000 C   0  0
   29.0500    0.8110    0.0000 C   0  0
   29.7650    0.3980    0.0000 C   0  0
   30.4790    0.8110    0.0000 C   0  0
   31.1940    0.3980    0.0000 C   0  0
   31.9080    0.8110    0.0000 C   0  0
   32.6230    0.3980    0.0000 C   0  0
   33.3370    0.8110    0.0000 C   0  0
   34.0520    0.3980    0.0000 C   0  0
   34.7660    0.8110    0.0000 C   0  0
   35.4810    0.3980    0.0000 C   0  0
   36.1950    0.8110    0.0000 C   0  0
   36.9100    0.3980    0.0000 C   0  0
   37.6240    0.8110    0.0000 C   0  0
   37.6240    1.6360    0.0000 O   0  0
   51.1990    0.3980    0.0000 C   0  0
   50.4850    0.8110    0.0000 C   0  0
   49.7700    0.3980    0.0000 C   0  0
   49.0560    0.8110    0.0000 C   0  0
   48.3410    0.3980    0.0000 C   0  0
   47.6270    0.8110    0.0000 C   0  0
   46.9120    0.3980    0.0000 C   0  0
   46.1980    0.8110    0.0000 C   0  0
   45.4830    0.3980    0.0000 C   0  0
   44.7690    0.8110    0.0000 C   0  0
   44.0540    0.3980    0.0000 C   0  0
   43.3400    0.8110    0.0000 C   0  0
   42.6250    0.3980    0.0000 C   0  0
   41.9110    0.8110    0.0000 C   0  0
   41.1960    0.3980    0.0000 C   0  0
   41.1960   -0.4270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:0/15:0)

> <Source_Id>
HMDB09219

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
15892

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   38.6030  -10.6790    0.0000 C   0  0
   38.6030  -11.5040    0.0000 C   0  0  1  0  0  0
   37.8890  -11.9160    0.0000 C   0  0
   39.3180  -10.2660    0.0000 O   0  0
   37.1740  -11.5040    0.0000 O   0  0
   39.3180  -11.9160    0.0000 O   0  0
   39.3180   -9.4410    0.0000 P   0  0
   38.4930   -9.4410    0.0000 O   0  0
   40.1430   -9.4410    0.0000 O   0  0
   39.3180   -8.6160    0.0000 O   0  0
   40.0320   -8.2040    0.0000 C   0  0
   40.0320   -7.3790    0.0000 C   0  0
   40.7470   -6.9660    0.0000 N   0  0
   22.8850  -11.5040    0.0000 C   0  0
   23.6000  -11.9160    0.0000 C   0  0
   24.3140  -11.5040    0.0000 C   0  0
   25.0280  -11.9160    0.0000 C   0  0
   25.7430  -11.5040    0.0000 C   0  0
   26.4570  -11.9160    0.0000 C   0  0
   27.1720  -11.5040    0.0000 C   0  0
   27.8860  -11.9160    0.0000 C   0  0
   28.6010  -11.5040    0.0000 C   0  0
   29.3150  -11.9160    0.0000 C   0  0
   30.0300  -11.5040    0.0000 C   0  0
   30.7440  -11.9160    0.0000 C   0  0
   31.4590  -11.5040    0.0000 C   0  0
   32.1730  -11.9160    0.0000 C   0  0
   32.8880  -11.5040    0.0000 C   0  0
   33.6020  -11.9160    0.0000 C   0  0
   34.3170  -11.5040    0.0000 C   0  0
   35.0310  -11.9160    0.0000 C   0  0
   35.7460  -11.5040    0.0000 C   0  0
   36.4600  -11.9160    0.0000 C   0  0
   36.4600  -12.7410    0.0000 O   0  0
   50.7490  -11.9160    0.0000 C   0  0
   50.0350  -11.5040    0.0000 C   0  0
   49.3200  -11.9160    0.0000 C   0  0
   48.6060  -11.5040    0.0000 C   0  0
   47.8920  -11.9160    0.0000 C   0  0
   47.1770  -11.5040    0.0000 C   0  0
   46.4630  -11.9160    0.0000 C   0  0
   45.7480  -11.5040    0.0000 C   0  0
   45.0340  -11.9160    0.0000 C   0  0
   44.3190  -11.5040    0.0000 C   0  0
   43.6050  -11.9160    0.0000 C   0  0
   42.8900  -11.5040    0.0000 C   0  0
   42.1760  -11.9160    0.0000 C   0  0
   41.4610  -11.5040    0.0000 C   0  0
   40.7470  -11.9160    0.0000 C   0  0
   40.0320  -11.5040    0.0000 C   0  0
   40.0320  -10.6790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:0/16:0)

> <Source_Id>
HMDB09220

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
15893

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   39.3580   -0.2600    0.0000 C   0  0
   39.3580    0.5650    0.0000 C   0  0  1  0  0  0
   38.6430    0.9780    0.0000 C   0  0
   38.6430   -0.6720    0.0000 O   0  0
   37.9290    0.5650    0.0000 O   0  0
   40.0720    0.9780    0.0000 O   0  0
   38.6430   -1.4970    0.0000 P   0  0
   39.4680   -1.4970    0.0000 O   0  0
   37.8180   -1.4970    0.0000 O   0  0
   38.6430   -2.3220    0.0000 O   0  0
   37.9290   -2.7350    0.0000 C   0  0
   37.9290   -3.5600    0.0000 C   0  0
   37.2140   -3.9720    0.0000 N   0  0
   23.6390    0.5650    0.0000 C   0  0
   24.3540    0.9780    0.0000 C   0  0
   25.0680    0.5650    0.0000 C   0  0
   25.7830    0.9780    0.0000 C   0  0
   26.4970    0.5650    0.0000 C   0  0
   27.2120    0.9780    0.0000 C   0  0
   27.9260    0.5650    0.0000 C   0  0
   28.6400    0.9780    0.0000 C   0  0
   29.3550    0.5650    0.0000 C   0  0
   30.0690    0.9780    0.0000 C   0  0
   30.7840    0.5650    0.0000 C   0  0
   31.4980    0.9780    0.0000 C   0  0
   32.2130    0.5650    0.0000 C   0  0
   32.9270    0.9780    0.0000 C   0  0
   33.6420    0.5650    0.0000 C   0  0
   34.3560    0.9780    0.0000 C   0  0
   35.0710    0.5650    0.0000 C   0  0
   35.7850    0.9780    0.0000 C   0  0
   36.5000    0.5650    0.0000 C   0  0
   37.2140    0.9780    0.0000 C   0  0
   37.2140    1.8030    0.0000 O   0  0
   45.0730    4.6900    0.0000 C   0  0
   45.7880    4.2780    0.0000 C   0  0
   45.7880    3.4530    0.0000 C   0  0
   46.5020    3.0400    0.0000 C   0  0
   46.5020    2.2150    0.0000 C   0  0
   47.2170    1.8030    0.0000 C   0  0
   47.2170    0.9780    0.0000 C   0  0
   46.5020    0.5650    0.0000 C   0  0
   45.7880    0.9780    0.0000 C   0  0
   45.0730    0.5650    0.0000 C   0  0
   44.3590    0.9780    0.0000 C   0  0
   43.6440    0.5650    0.0000 C   0  0
   42.9300    0.9780    0.0000 C   0  0
   42.2150    0.5650    0.0000 C   0  0
   41.5010    0.9780    0.0000 C   0  0
   40.7860    0.5650    0.0000 C   0  0
   40.7860   -0.2600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:0/16:1(9Z))

> <Source_Id>
HMDB09221

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15894

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   38.7640  -10.9910    0.0000 C   0  0
   38.7640  -11.8160    0.0000 C   0  0  1  0  0  0
   38.0500  -12.2280    0.0000 C   0  0
   39.4780  -10.5780    0.0000 O   0  0
   37.3350  -11.8160    0.0000 O   0  0
   39.4780  -12.2280    0.0000 O   0  0
   39.4780   -9.7530    0.0000 P   0  0
   38.6540   -9.7530    0.0000 O   0  0
   40.3040   -9.7530    0.0000 O   0  0
   39.4780   -8.9280    0.0000 O   0  0
   40.1930   -8.5160    0.0000 C   0  0
   40.1930   -7.6910    0.0000 C   0  0
   40.9070   -7.2780    0.0000 N   0  0
   23.0460  -11.8160    0.0000 C   0  0
   23.7600  -12.2280    0.0000 C   0  0
   24.4750  -11.8160    0.0000 C   0  0
   25.1890  -12.2280    0.0000 C   0  0
   25.9040  -11.8160    0.0000 C   0  0
   26.6180  -12.2280    0.0000 C   0  0
   27.3320  -11.8160    0.0000 C   0  0
   28.0470  -12.2280    0.0000 C   0  0
   28.7610  -11.8160    0.0000 C   0  0
   29.4760  -12.2280    0.0000 C   0  0
   30.1900  -11.8160    0.0000 C   0  0
   30.9050  -12.2280    0.0000 C   0  0
   31.6190  -11.8160    0.0000 C   0  0
   32.3340  -12.2280    0.0000 C   0  0
   33.0480  -11.8160    0.0000 C   0  0
   33.7630  -12.2280    0.0000 C   0  0
   34.4770  -11.8160    0.0000 C   0  0
   35.1920  -12.2280    0.0000 C   0  0
   35.9060  -11.8160    0.0000 C   0  0
   36.6210  -12.2280    0.0000 C   0  0
   36.6210  -13.0530    0.0000 O   0  0
   52.3390  -12.2280    0.0000 C   0  0
   51.6240  -11.8160    0.0000 C   0  0
   50.9100  -12.2280    0.0000 C   0  0
   50.1960  -11.8160    0.0000 C   0  0
   49.4810  -12.2280    0.0000 C   0  0
   48.7670  -11.8160    0.0000 C   0  0
   48.0520  -12.2280    0.0000 C   0  0
   47.3380  -11.8160    0.0000 C   0  0
   46.6230  -12.2280    0.0000 C   0  0
   45.9090  -11.8160    0.0000 C   0  0
   45.1940  -12.2280    0.0000 C   0  0
   44.4800  -11.8160    0.0000 C   0  0
   43.7650  -12.2280    0.0000 C   0  0
   43.0510  -11.8160    0.0000 C   0  0
   42.3360  -12.2280    0.0000 C   0  0
   41.6220  -11.8160    0.0000 C   0  0
   40.9070  -12.2280    0.0000 C   0  0
   40.1930  -11.8160    0.0000 C   0  0
   40.1930  -10.9910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:0)
LMGP02010131

> <Source_Id>
HMDB09222
LMGP02010131

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
15895

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   39.5470   -0.0020    0.0000 C   0  0
   39.5470    0.8230    0.0000 C   0  0  1  0  0  0
   38.8330    1.2360    0.0000 C   0  0
   38.8330   -0.4140    0.0000 O   0  0
   38.1180    0.8230    0.0000 O   0  0
   40.2620    1.2360    0.0000 O   0  0
   38.8330   -1.2390    0.0000 P   0  0
   39.6580   -1.2390    0.0000 O   0  0
   38.0080   -1.2390    0.0000 O   0  0
   38.8330   -2.0640    0.0000 O   0  0
   38.1180   -2.4770    0.0000 C   0  0
   38.1180   -3.3020    0.0000 C   0  0
   37.4040   -3.7140    0.0000 N   0  0
   23.8290    0.8230    0.0000 C   0  0
   24.5430    1.2360    0.0000 C   0  0
   25.2580    0.8230    0.0000 C   0  0
   25.9720    1.2360    0.0000 C   0  0
   26.6870    0.8230    0.0000 C   0  0
   27.4010    1.2360    0.0000 C   0  0
   28.1160    0.8230    0.0000 C   0  0
   28.8300    1.2360    0.0000 C   0  0
   29.5450    0.8230    0.0000 C   0  0
   30.2590    1.2360    0.0000 C   0  0
   30.9740    0.8230    0.0000 C   0  0
   31.6880    1.2360    0.0000 C   0  0
   32.4030    0.8230    0.0000 C   0  0
   33.1170    1.2360    0.0000 C   0  0
   33.8320    0.8230    0.0000 C   0  0
   34.5460    1.2360    0.0000 C   0  0
   35.2600    0.8230    0.0000 C   0  0
   35.9750    1.2360    0.0000 C   0  0
   36.6890    0.8230    0.0000 C   0  0
   37.4040    1.2360    0.0000 C   0  0
   37.4040    2.0610    0.0000 O   0  0
   46.6920    4.9480    0.0000 C   0  0
   47.4060    4.5360    0.0000 C   0  0
   47.4060    3.7110    0.0000 C   0  0
   48.1210    3.2980    0.0000 C   0  0
   48.1210    2.4730    0.0000 C   0  0
   48.8350    2.0610    0.0000 C   0  0
   48.8350    1.2360    0.0000 C   0  0
   48.1210    0.8230    0.0000 C   0  0
   47.4060    1.2360    0.0000 C   0  0
   46.6920    0.8230    0.0000 C   0  0
   45.9780    1.2360    0.0000 C   0  0
   45.2630    0.8230    0.0000 C   0  0
   44.5480    1.2360    0.0000 C   0  0
   43.8340    0.8230    0.0000 C   0  0
   43.1200    1.2360    0.0000 C   0  0
   42.4050    0.8230    0.0000 C   0  0
   41.6910    1.2360    0.0000 C   0  0
   40.9760    0.8230    0.0000 C   0  0
   40.9760   -0.0020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:1(11Z))
LMGP02010138

> <Source_Id>
HMDB09223
LMGP02010138

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15896

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   39.2040    0.0110    0.0000 C   0  0
   39.2040    0.8360    0.0000 C   0  0  1  0  0  0
   38.4890    1.2490    0.0000 C   0  0
   38.4890   -0.4010    0.0000 O   0  0
   37.7740    0.8360    0.0000 O   0  0
   39.9180    1.2490    0.0000 O   0  0
   38.4890   -1.2260    0.0000 P   0  0
   39.3140   -1.2260    0.0000 O   0  0
   37.6640   -1.2260    0.0000 O   0  0
   38.4890   -2.0510    0.0000 O   0  0
   37.7740   -2.4640    0.0000 C   0  0
   37.7740   -3.2890    0.0000 C   0  0
   37.0600   -3.7010    0.0000 N   0  0
   23.4850    0.8360    0.0000 C   0  0
   24.2000    1.2490    0.0000 C   0  0
   24.9140    0.8360    0.0000 C   0  0
   25.6280    1.2490    0.0000 C   0  0
   26.3430    0.8360    0.0000 C   0  0
   27.0580    1.2490    0.0000 C   0  0
   27.7720    0.8360    0.0000 C   0  0
   28.4860    1.2490    0.0000 C   0  0
   29.2010    0.8360    0.0000 C   0  0
   29.9150    1.2490    0.0000 C   0  0
   30.6300    0.8360    0.0000 C   0  0
   31.3440    1.2490    0.0000 C   0  0
   32.0590    0.8360    0.0000 C   0  0
   32.7730    1.2490    0.0000 C   0  0
   33.4880    0.8360    0.0000 C   0  0
   34.2020    1.2490    0.0000 C   0  0
   34.9170    0.8360    0.0000 C   0  0
   35.6310    1.2490    0.0000 C   0  0
   36.3460    0.8360    0.0000 C   0  0
   37.0600    1.2490    0.0000 C   0  0
   37.0600    2.0740    0.0000 O   0  0
   44.2050    6.1990    0.0000 C   0  0
   44.9190    5.7860    0.0000 C   0  0
   44.9190    4.9610    0.0000 C   0  0
   45.6340    4.5490    0.0000 C   0  0
   45.6340    3.7240    0.0000 C   0  0
   46.3480    3.3110    0.0000 C   0  0
   46.3480    2.4860    0.0000 C   0  0
   47.0630    2.0740    0.0000 C   0  0
   47.0630    1.2490    0.0000 C   0  0
   46.3480    0.8360    0.0000 C   0  0
   45.6340    1.2490    0.0000 C   0  0
   44.9190    0.8360    0.0000 C   0  0
   44.2050    1.2490    0.0000 C   0  0
   43.4900    0.8360    0.0000 C   0  0
   42.7760    1.2490    0.0000 C   0  0
   42.0610    0.8360    0.0000 C   0  0
   41.3470    1.2490    0.0000 C   0  0
   40.6320    0.8360    0.0000 C   0  0
   40.6320    0.0110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:1(9Z))
LMGP02010135

> <Source_Id>
HMDB09224
LMGP02010135

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15897

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   39.3640   -0.0550    0.0000 C   0  0
   39.3640    0.7700    0.0000 C   0  0  1  0  0  0
   38.6490    1.1830    0.0000 C   0  0
   38.6490   -0.4670    0.0000 O   0  0
   37.9350    0.7700    0.0000 O   0  0
   40.0780    1.1830    0.0000 O   0  0
   38.6490   -1.2920    0.0000 P   0  0
   39.4740   -1.2920    0.0000 O   0  0
   37.8240   -1.2920    0.0000 O   0  0
   38.6490   -2.1170    0.0000 O   0  0
   37.9350   -2.5300    0.0000 C   0  0
   37.9350   -3.3550    0.0000 C   0  0
   37.2200   -3.7670    0.0000 N   0  0
   23.6460    0.7700    0.0000 C   0  0
   24.3600    1.1830    0.0000 C   0  0
   25.0740    0.7700    0.0000 C   0  0
   25.7890    1.1830    0.0000 C   0  0
   26.5030    0.7700    0.0000 C   0  0
   27.2180    1.1830    0.0000 C   0  0
   27.9320    0.7700    0.0000 C   0  0
   28.6470    1.1830    0.0000 C   0  0
   29.3610    0.7700    0.0000 C   0  0
   30.0760    1.1830    0.0000 C   0  0
   30.7900    0.7700    0.0000 C   0  0
   31.5050    1.1830    0.0000 C   0  0
   32.2190    0.7700    0.0000 C   0  0
   32.9340    1.1830    0.0000 C   0  0
   33.6480    0.7700    0.0000 C   0  0
   34.3630    1.1830    0.0000 C   0  0
   35.0770    0.7700    0.0000 C   0  0
   35.7920    1.1830    0.0000 C   0  0
   36.5060    0.7700    0.0000 C   0  0
   37.2200    1.1830    0.0000 C   0  0
   37.2200    2.0080    0.0000 O   0  0
   44.3650    3.6580    0.0000 C   0  0
   45.0800    3.2450    0.0000 C   0  0
   45.7940    3.6580    0.0000 C   0  0
   46.5090    3.2450    0.0000 C   0  0
   47.2230    3.6580    0.0000 C   0  0
   47.9380    3.2450    0.0000 C   0  0
   47.9380    2.4200    0.0000 C   0  0
   47.2230    2.0080    0.0000 C   0  0
   47.2230    1.1830    0.0000 C   0  0
   46.5090    0.7700    0.0000 C   0  0
   45.7940    1.1830    0.0000 C   0  0
   45.0800    0.7700    0.0000 C   0  0
   44.3650    1.1830    0.0000 C   0  0
   43.6510    0.7700    0.0000 C   0  0
   42.9360    1.1830    0.0000 C   0  0
   42.2220    0.7700    0.0000 C   0  0
   41.5070    1.1830    0.0000 C   0  0
   40.7930    0.7700    0.0000 C   0  0
   40.7930   -0.0550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:2(9Z,12Z))
LMGP02010125

> <Source_Id>
HMDB09225
LMGP02010125

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15898

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   38.0990  -10.0440    0.0000 C   0  0
   38.0990  -10.8690    0.0000 C   0  0  1  0  0  0
   37.3850  -11.2810    0.0000 C   0  0
   38.8140   -9.6310    0.0000 O   0  0
   36.6700  -10.8690    0.0000 O   0  0
   38.8140  -11.2810    0.0000 O   0  0
   38.8140   -8.8060    0.0000 P   0  0
   37.9890   -8.8060    0.0000 O   0  0
   39.6390   -8.8060    0.0000 O   0  0
   38.8140   -7.9810    0.0000 O   0  0
   39.5280   -7.5690    0.0000 C   0  0
   39.5280   -6.7440    0.0000 C   0  0
   40.2430   -6.3310    0.0000 N   0  0
   22.3810  -10.8690    0.0000 C   0  0
   23.0960  -11.2810    0.0000 C   0  0
   23.8100  -10.8690    0.0000 C   0  0
   24.5240  -11.2810    0.0000 C   0  0
   25.2390  -10.8690    0.0000 C   0  0
   25.9530  -11.2810    0.0000 C   0  0
   26.6680  -10.8690    0.0000 C   0  0
   27.3820  -11.2810    0.0000 C   0  0
   28.0970  -10.8690    0.0000 C   0  0
   28.8110  -11.2810    0.0000 C   0  0
   29.5260  -10.8690    0.0000 C   0  0
   30.2400  -11.2810    0.0000 C   0  0
   30.9550  -10.8690    0.0000 C   0  0
   31.6690  -11.2810    0.0000 C   0  0
   32.3840  -10.8690    0.0000 C   0  0
   33.0980  -11.2810    0.0000 C   0  0
   33.8130  -10.8690    0.0000 C   0  0
   34.5270  -11.2810    0.0000 C   0  0
   35.2420  -10.8690    0.0000 C   0  0
   35.9560  -11.2810    0.0000 C   0  0
   35.9560  -12.1060    0.0000 O   0  0
   40.9570  -10.0440    0.0000 C   0  0
   41.6720   -9.6310    0.0000 C   0  0
   41.6720   -8.8060    0.0000 C   0  0
   42.3860   -8.3940    0.0000 C   0  0
   42.3860   -7.5690    0.0000 C   0  0
   43.1010   -7.1560    0.0000 C   0  0
   43.8150   -7.5690    0.0000 C   0  0
   43.8150   -8.3940    0.0000 C   0  0
   44.5300   -8.8060    0.0000 C   0  0
   44.5300   -9.6310    0.0000 C   0  0
   43.8150  -10.0440    0.0000 C   0  0
   43.8150  -10.8690    0.0000 C   0  0
   43.1010  -11.2810    0.0000 C   0  0
   42.3860  -10.8690    0.0000 C   0  0
   41.6720  -11.2810    0.0000 C   0  0
   40.9570  -10.8690    0.0000 C   0  0
   40.2430  -11.2810    0.0000 C   0  0
   39.5280  -10.8690    0.0000 C   0  0
   39.5280  -10.0440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09226

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15899

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   39.3640    0.0430    0.0000 C   0  0
   39.3640    0.8680    0.0000 C   0  0  1  0  0  0
   38.6490    1.2810    0.0000 C   0  0
   38.6490   -0.3690    0.0000 O   0  0
   37.9350    0.8680    0.0000 O   0  0
   40.0780    1.2810    0.0000 O   0  0
   38.6490   -1.1940    0.0000 P   0  0
   39.4740   -1.1940    0.0000 O   0  0
   37.8240   -1.1940    0.0000 O   0  0
   38.6490   -2.0190    0.0000 O   0  0
   37.9350   -2.4320    0.0000 C   0  0
   37.9350   -3.2570    0.0000 C   0  0
   37.2200   -3.6690    0.0000 N   0  0
   23.6460    0.8680    0.0000 C   0  0
   24.3600    1.2810    0.0000 C   0  0
   25.0740    0.8680    0.0000 C   0  0
   25.7890    1.2810    0.0000 C   0  0
   26.5030    0.8680    0.0000 C   0  0
   27.2180    1.2810    0.0000 C   0  0
   27.9320    0.8680    0.0000 C   0  0
   28.6470    1.2810    0.0000 C   0  0
   29.3610    0.8680    0.0000 C   0  0
   30.0760    1.2810    0.0000 C   0  0
   30.7900    0.8680    0.0000 C   0  0
   31.5050    1.2810    0.0000 C   0  0
   32.2190    0.8680    0.0000 C   0  0
   32.9340    1.2810    0.0000 C   0  0
   33.6480    0.8680    0.0000 C   0  0
   34.3630    1.2810    0.0000 C   0  0
   35.0770    0.8680    0.0000 C   0  0
   35.7920    1.2810    0.0000 C   0  0
   36.5060    0.8680    0.0000 C   0  0
   37.2200    1.2810    0.0000 C   0  0
   37.2200    2.1060    0.0000 O   0  0
   45.0800    4.9930    0.0000 C   0  0
   45.7940    4.5810    0.0000 C   0  0
   46.5090    4.9930    0.0000 C   0  0
   47.2230    4.5810    0.0000 C   0  0
   47.2230    3.7560    0.0000 C   0  0
   47.9380    3.3430    0.0000 C   0  0
   47.9380    2.5180    0.0000 C   0  0
   47.2230    2.1060    0.0000 C   0  0
   47.2230    1.2810    0.0000 C   0  0
   46.5090    0.8680    0.0000 C   0  0
   45.7940    1.2810    0.0000 C   0  0
   45.0800    0.8680    0.0000 C   0  0
   44.3650    1.2810    0.0000 C   0  0
   43.6510    0.8680    0.0000 C   0  0
   42.9360    1.2810    0.0000 C   0  0
   42.2220    0.8680    0.0000 C   0  0
   41.5070    1.2810    0.0000 C   0  0
   40.7930    0.8680    0.0000 C   0  0
   40.7930    0.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09227

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15900

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   38.0990   -9.9300    0.0000 C   0  0
   38.0990  -10.7550    0.0000 C   0  0  1  0  0  0
   37.3850  -11.1680    0.0000 C   0  0
   38.8140   -9.5180    0.0000 O   0  0
   36.6700  -10.7550    0.0000 O   0  0
   38.8140  -11.1680    0.0000 O   0  0
   38.8140   -8.6930    0.0000 P   0  0
   37.9890   -8.6930    0.0000 O   0  0
   39.6390   -8.6930    0.0000 O   0  0
   38.8140   -7.8680    0.0000 O   0  0
   39.5280   -7.4550    0.0000 C   0  0
   39.5280   -6.6300    0.0000 C   0  0
   40.2430   -6.2180    0.0000 N   0  0
   22.3810  -10.7550    0.0000 C   0  0
   23.0960  -11.1680    0.0000 C   0  0
   23.8100  -10.7550    0.0000 C   0  0
   24.5240  -11.1680    0.0000 C   0  0
   25.2390  -10.7550    0.0000 C   0  0
   25.9530  -11.1680    0.0000 C   0  0
   26.6680  -10.7550    0.0000 C   0  0
   27.3820  -11.1680    0.0000 C   0  0
   28.0970  -10.7550    0.0000 C   0  0
   28.8110  -11.1680    0.0000 C   0  0
   29.5260  -10.7550    0.0000 C   0  0
   30.2400  -11.1680    0.0000 C   0  0
   30.9550  -10.7550    0.0000 C   0  0
   31.6690  -11.1680    0.0000 C   0  0
   32.3840  -10.7550    0.0000 C   0  0
   33.0980  -11.1680    0.0000 C   0  0
   33.8130  -10.7550    0.0000 C   0  0
   34.5270  -11.1680    0.0000 C   0  0
   35.2420  -10.7550    0.0000 C   0  0
   35.9560  -11.1680    0.0000 C   0  0
   35.9560  -11.9930    0.0000 O   0  0
   40.2430   -8.6930    0.0000 C   0  0
   40.9570   -8.2800    0.0000 C   0  0
   40.9570   -7.4550    0.0000 C   0  0
   41.6720   -7.0430    0.0000 C   0  0
   42.3860   -7.4550    0.0000 C   0  0
   43.1010   -7.0430    0.0000 C   0  0
   43.8150   -7.4550    0.0000 C   0  0
   43.8150   -8.2800    0.0000 C   0  0
   44.5300   -8.6930    0.0000 C   0  0
   44.5300   -9.5180    0.0000 C   0  0
   43.8150   -9.9300    0.0000 C   0  0
   43.8150  -10.7550    0.0000 C   0  0
   43.1010  -11.1680    0.0000 C   0  0
   42.3860  -10.7550    0.0000 C   0  0
   41.6720  -11.1680    0.0000 C   0  0
   40.9570  -10.7550    0.0000 C   0  0
   40.2430  -11.1680    0.0000 C   0  0
   39.5280  -10.7550    0.0000 C   0  0
   39.5280   -9.9300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:0/18:4(6Z,9Z,12Z,15Z))
LMGP02010114

> <Source_Id>
HMDB09228
LMGP02010114

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15901

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   38.9060  -11.3060    0.0000 C   0  0
   38.9060  -12.1310    0.0000 C   0  0  1  0  0  0
   38.1920  -12.5440    0.0000 C   0  0
   39.6210  -10.8940    0.0000 O   0  0
   37.4770  -12.1310    0.0000 O   0  0
   39.6210  -12.5440    0.0000 O   0  0
   39.6210  -10.0680    0.0000 P   0  0
   38.7960  -10.0680    0.0000 O   0  0
   40.4460  -10.0680    0.0000 O   0  0
   39.6210   -9.2440    0.0000 O   0  0
   40.3350   -8.8310    0.0000 C   0  0
   40.3350   -8.0060    0.0000 C   0  0
   41.0500   -7.5940    0.0000 N   0  0
   23.1880  -12.1310    0.0000 C   0  0
   23.9020  -12.5440    0.0000 C   0  0
   24.6170  -12.1310    0.0000 C   0  0
   25.3310  -12.5440    0.0000 C   0  0
   26.0460  -12.1310    0.0000 C   0  0
   26.7600  -12.5440    0.0000 C   0  0
   27.4750  -12.1310    0.0000 C   0  0
   28.1890  -12.5440    0.0000 C   0  0
   28.9040  -12.1310    0.0000 C   0  0
   29.6180  -12.5440    0.0000 C   0  0
   30.3330  -12.1310    0.0000 C   0  0
   31.0470  -12.5440    0.0000 C   0  0
   31.7620  -12.1310    0.0000 C   0  0
   32.4760  -12.5440    0.0000 C   0  0
   33.1910  -12.1310    0.0000 C   0  0
   33.9050  -12.5440    0.0000 C   0  0
   34.6200  -12.1310    0.0000 C   0  0
   35.3340  -12.5440    0.0000 C   0  0
   36.0480  -12.1310    0.0000 C   0  0
   36.7630  -12.5440    0.0000 C   0  0
   36.7630  -13.3680    0.0000 O   0  0
   53.9100  -12.5440    0.0000 C   0  0
   53.1960  -12.1310    0.0000 C   0  0
   52.4810  -12.5440    0.0000 C   0  0
   51.7670  -12.1310    0.0000 C   0  0
   51.0520  -12.5440    0.0000 C   0  0
   50.3380  -12.1310    0.0000 C   0  0
   49.6230  -12.5440    0.0000 C   0  0
   48.9090  -12.1310    0.0000 C   0  0
   48.1940  -12.5440    0.0000 C   0  0
   47.4800  -12.1310    0.0000 C   0  0
   46.7660  -12.5440    0.0000 C   0  0
   46.0510  -12.1310    0.0000 C   0  0
   45.3370  -12.5440    0.0000 C   0  0
   44.6220  -12.1310    0.0000 C   0  0
   43.9080  -12.5440    0.0000 C   0  0
   43.1930  -12.1310    0.0000 C   0  0
   42.4790  -12.5440    0.0000 C   0  0
   41.7640  -12.1310    0.0000 C   0  0
   41.0500  -12.5440    0.0000 C   0  0
   40.3350  -12.1310    0.0000 C   0  0
   40.3350  -11.3060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:0)

> <Source_Id>
HMDB09229

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
15902

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   39.3850    0.2760    0.0000 C   0  0
   39.3850    1.1010    0.0000 C   0  0  1  0  0  0
   38.6710    1.5130    0.0000 C   0  0
   38.6710   -0.1370    0.0000 O   0  0
   37.9560    1.1010    0.0000 O   0  0
   40.1000    1.5130    0.0000 O   0  0
   38.6710   -0.9620    0.0000 P   0  0
   39.4960   -0.9620    0.0000 O   0  0
   37.8460   -0.9620    0.0000 O   0  0
   38.6710   -1.7870    0.0000 O   0  0
   37.9560   -2.1990    0.0000 C   0  0
   37.9560   -3.0240    0.0000 C   0  0
   37.2420   -3.4370    0.0000 N   0  0
   23.6670    1.1010    0.0000 C   0  0
   24.3810    1.5130    0.0000 C   0  0
   25.0960    1.1010    0.0000 C   0  0
   25.8100    1.5130    0.0000 C   0  0
   26.5250    1.1010    0.0000 C   0  0
   27.2390    1.5130    0.0000 C   0  0
   27.9540    1.1010    0.0000 C   0  0
   28.6680    1.5130    0.0000 C   0  0
   29.3820    1.1010    0.0000 C   0  0
   30.0970    1.5130    0.0000 C   0  0
   30.8110    1.1010    0.0000 C   0  0
   31.5260    1.5130    0.0000 C   0  0
   32.2400    1.1010    0.0000 C   0  0
   32.9550    1.5130    0.0000 C   0  0
   33.6690    1.1010    0.0000 C   0  0
   34.3840    1.5130    0.0000 C   0  0
   35.0980    1.1010    0.0000 C   0  0
   35.8130    1.5130    0.0000 C   0  0
   36.5270    1.1010    0.0000 C   0  0
   37.2420    1.5130    0.0000 C   0  0
   37.2420    2.3380    0.0000 O   0  0
   45.8150    6.4630    0.0000 C   0  0
   46.5300    6.0510    0.0000 C   0  0
   46.5300    5.2260    0.0000 C   0  0
   47.2440    4.8130    0.0000 C   0  0
   47.2440    3.9880    0.0000 C   0  0
   47.9590    3.5760    0.0000 C   0  0
   47.9590    2.7510    0.0000 C   0  0
   48.6730    2.3380    0.0000 C   0  0
   48.6730    1.5130    0.0000 C   0  0
   47.9590    1.1010    0.0000 C   0  0
   47.2440    1.5130    0.0000 C   0  0
   46.5300    1.1010    0.0000 C   0  0
   45.8150    1.5130    0.0000 C   0  0
   45.1010    1.1010    0.0000 C   0  0
   44.3860    1.5130    0.0000 C   0  0
   43.6720    1.1010    0.0000 C   0  0
   42.9570    1.5130    0.0000 C   0  0
   42.2430    1.1010    0.0000 C   0  0
   41.5280    1.5130    0.0000 C   0  0
   40.8140    1.1010    0.0000 C   0  0
   40.8140    0.2760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:1(11Z))
LMGP02010152

> <Source_Id>
HMDB09230
LMGP02010152

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15903

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   39.5400    0.2120    0.0000 C   0  0
   39.5400    1.0370    0.0000 C   0  0  1  0  0  0
   38.8250    1.4490    0.0000 C   0  0
   38.8250   -0.2010    0.0000 O   0  0
   38.1110    1.0370    0.0000 O   0  0
   40.2540    1.4490    0.0000 O   0  0
   38.8250   -1.0260    0.0000 P   0  0
   39.6500   -1.0260    0.0000 O   0  0
   38.0000   -1.0260    0.0000 O   0  0
   38.8250   -1.8510    0.0000 O   0  0
   38.1110   -2.2630    0.0000 C   0  0
   38.1110   -3.0880    0.0000 C   0  0
   37.3960   -3.5010    0.0000 N   0  0
   23.8210    1.0370    0.0000 C   0  0
   24.5360    1.4490    0.0000 C   0  0
   25.2500    1.0370    0.0000 C   0  0
   25.9650    1.4490    0.0000 C   0  0
   26.6790    1.0370    0.0000 C   0  0
   27.3940    1.4490    0.0000 C   0  0
   28.1080    1.0370    0.0000 C   0  0
   28.8230    1.4490    0.0000 C   0  0
   29.5370    1.0370    0.0000 C   0  0
   30.2520    1.4490    0.0000 C   0  0
   30.9660    1.0370    0.0000 C   0  0
   31.6810    1.4490    0.0000 C   0  0
   32.3950    1.0370    0.0000 C   0  0
   33.1100    1.4490    0.0000 C   0  0
   33.8240    1.0370    0.0000 C   0  0
   34.5380    1.4490    0.0000 C   0  0
   35.2530    1.0370    0.0000 C   0  0
   35.9670    1.4490    0.0000 C   0  0
   36.6820    1.0370    0.0000 C   0  0
   37.3960    1.4490    0.0000 C   0  0
   37.3960    2.2740    0.0000 O   0  0
   45.9700    3.9240    0.0000 C   0  0
   46.6840    3.5120    0.0000 C   0  0
   47.3990    3.9240    0.0000 C   0  0
   48.1130    3.5120    0.0000 C   0  0
   48.8280    3.9240    0.0000 C   0  0
   49.5420    3.5120    0.0000 C   0  0
   49.5420    2.6870    0.0000 C   0  0
   48.8280    2.2740    0.0000 C   0  0
   48.8280    1.4490    0.0000 C   0  0
   48.1130    1.0370    0.0000 C   0  0
   47.3990    1.4490    0.0000 C   0  0
   46.6840    1.0370    0.0000 C   0  0
   45.9700    1.4490    0.0000 C   0  0
   45.2560    1.0370    0.0000 C   0  0
   44.5410    1.4490    0.0000 C   0  0
   43.8270    1.0370    0.0000 C   0  0
   43.1120    1.4490    0.0000 C   0  0
   42.3980    1.0370    0.0000 C   0  0
   41.6830    1.4490    0.0000 C   0  0
   40.9690    1.0370    0.0000 C   0  0
   40.9690    0.2120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:2(11Z,14Z))
LMGP02010140

> <Source_Id>
HMDB09231
LMGP02010140

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15904

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.9220   -0.7410    0.0000 C   0  0
   16.1900   -0.3610    0.0000 C   0  0  1  0  0  0
   15.4950   -0.8050    0.0000 C   0  0
   17.6180   -0.2980    0.0000 O   0  0
   14.7620   -0.4240    0.0000 O   0  0
   16.1530    0.4630    0.0000 O   0  0
   18.3500   -0.6780    0.0000 P   0  0
   18.7300    0.0540    0.0000 O   0  0
   17.9690   -1.4100    0.0000 O   0  0
   19.0820   -1.0580    0.0000 O   0  0
   19.7770   -0.6140    0.0000 C   0  0
   20.5090   -0.9950    0.0000 C   0  0
   21.2050   -0.5510    0.0000 N   0  0
    0.4870   -1.0580    0.0000 C   0  0
    1.2190   -1.4390    0.0000 C   0  0
    1.9150   -0.9950    0.0000 C   0  0
    2.6470   -1.3750    0.0000 C   0  0
    3.3420   -0.9320    0.0000 C   0  0
    4.0740   -1.3120    0.0000 C   0  0
    4.7700   -0.8680    0.0000 C   0  0
    5.5020   -1.2480    0.0000 C   0  0
    6.1970   -0.8050    0.0000 C   0  0
    6.9290   -1.1850    0.0000 C   0  0
    7.6250   -0.7410    0.0000 C   0  0
    8.3570   -1.1220    0.0000 C   0  0
    9.0520   -0.6780    0.0000 C   0  0
    9.7840   -1.0580    0.0000 C   0  0
   10.4800   -0.6140    0.0000 C   0  0
   11.2120   -0.9950    0.0000 C   0  0
   11.9070   -0.5510    0.0000 C   0  0
   12.6400   -0.9320    0.0000 C   0  0
   13.3350   -0.4880    0.0000 C   0  0
   14.0670   -0.8680    0.0000 C   0  0
   14.1040   -1.6920    0.0000 O   0  0
    9.5650    3.8870    0.0000 C   0  0
   10.2600    4.3310    0.0000 C   0  0
   10.9920    3.9500    0.0000 C   0  0
   11.6880    4.3940    0.0000 C   0  0
   12.4200    4.0140    0.0000 C   0  0
   13.1150    4.4580    0.0000 C   0  0
   13.8470    4.0770    0.0000 C   0  0
   14.5430    4.5210    0.0000 C   0  0
   14.5060    5.3450    0.0000 C   0  0
   15.2020    5.7890    0.0000 C   0  0
   15.9340    5.4080    0.0000 C   0  0
   16.6290    5.8520    0.0000 C   0  0
   17.3610    5.4720    0.0000 C   0  0
   17.3980    4.6480    0.0000 C   0  0
   18.1300    4.2670    0.0000 C   0  0
   18.1670    3.4430    0.0000 C   0  0
   17.4710    2.9990    0.0000 C   0  0
   17.5080    2.1750    0.0000 C   0  0
   16.8120    1.7310    0.0000 C   0  0
   16.8490    0.9070    0.0000 C   0  0
   17.5810    0.5270    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09232

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15905

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   38.2660  -10.3930    0.0000 C   0  0
   38.2660  -11.2180    0.0000 C   0  0  1  0  0  0
   37.5510  -11.6300    0.0000 C   0  0
   38.9800   -9.9800    0.0000 O   0  0
   36.8360  -11.2180    0.0000 O   0  0
   38.9800  -11.6300    0.0000 O   0  0
   38.9800   -9.1550    0.0000 P   0  0
   38.1550   -9.1550    0.0000 O   0  0
   39.8050   -9.1550    0.0000 O   0  0
   38.9800   -8.3300    0.0000 O   0  0
   39.6940   -7.9180    0.0000 C   0  0
   39.6940   -7.0930    0.0000 C   0  0
   40.4090   -6.6800    0.0000 N   0  0
   22.5470  -11.2180    0.0000 C   0  0
   23.2620  -11.6300    0.0000 C   0  0
   23.9760  -11.2180    0.0000 C   0  0
   24.6900  -11.6300    0.0000 C   0  0
   25.4050  -11.2180    0.0000 C   0  0
   26.1200  -11.6300    0.0000 C   0  0
   26.8340  -11.2180    0.0000 C   0  0
   27.5480  -11.6300    0.0000 C   0  0
   28.2630  -11.2180    0.0000 C   0  0
   28.9770  -11.6300    0.0000 C   0  0
   29.6920  -11.2180    0.0000 C   0  0
   30.4060  -11.6300    0.0000 C   0  0
   31.1210  -11.2180    0.0000 C   0  0
   31.8350  -11.6300    0.0000 C   0  0
   32.5500  -11.2180    0.0000 C   0  0
   33.2640  -11.6300    0.0000 C   0  0
   33.9790  -11.2180    0.0000 C   0  0
   34.6930  -11.6300    0.0000 C   0  0
   35.4080  -11.2180    0.0000 C   0  0
   36.1220  -11.6300    0.0000 C   0  0
   36.1220  -12.4550    0.0000 O   0  0
   42.5520  -10.3930    0.0000 C   0  0
   43.2670   -9.9800    0.0000 C   0  0
   43.2670   -9.1550    0.0000 C   0  0
   43.9810   -8.7430    0.0000 C   0  0
   43.9810   -7.9180    0.0000 C   0  0
   44.6960   -7.5050    0.0000 C   0  0
   45.4100   -7.9180    0.0000 C   0  0
   45.4100   -8.7430    0.0000 C   0  0
   46.1250   -9.1550    0.0000 C   0  0
   46.1250   -9.9800    0.0000 C   0  0
   45.4100  -10.3930    0.0000 C   0  0
   45.4100  -11.2180    0.0000 C   0  0
   44.6960  -11.6300    0.0000 C   0  0
   43.9810  -11.2180    0.0000 C   0  0
   43.2670  -11.6300    0.0000 C   0  0
   42.5520  -11.2180    0.0000 C   0  0
   41.8380  -11.6300    0.0000 C   0  0
   41.1230  -11.2180    0.0000 C   0  0
   40.4090  -11.6300    0.0000 C   0  0
   39.6940  -11.2180    0.0000 C   0  0
   39.6940  -10.3930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09233

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15906

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.5910   -0.4220    0.0000 C   0  0
   15.8580   -0.0420    0.0000 C   0  0  1  0  0  0
   15.1630   -0.4860    0.0000 C   0  0
   17.2860    0.0220    0.0000 O   0  0
   14.4310   -0.1050    0.0000 O   0  0
   15.8220    0.7820    0.0000 O   0  0
   18.0180   -0.3590    0.0000 P   0  0
   18.3980    0.3730    0.0000 O   0  0
   17.6380   -1.0910    0.0000 O   0  0
   18.7500   -0.7390    0.0000 O   0  0
   19.4460   -0.2960    0.0000 C   0  0
   20.1780   -0.6760    0.0000 C   0  0
   20.8730   -0.2320    0.0000 N   0  0
    0.1560   -0.7390    0.0000 C   0  0
    0.8880   -1.1200    0.0000 C   0  0
    1.5830   -0.6760    0.0000 C   0  0
    2.3150   -1.0560    0.0000 C   0  0
    3.0110   -0.6120    0.0000 C   0  0
    3.7430   -0.9930    0.0000 C   0  0
    4.4380   -0.5490    0.0000 C   0  0
    5.1700   -0.9300    0.0000 C   0  0
    5.8660   -0.4860    0.0000 C   0  0
    6.5980   -0.8660    0.0000 C   0  0
    7.2930   -0.4220    0.0000 C   0  0
    8.0250   -0.8030    0.0000 C   0  0
    8.7210   -0.3590    0.0000 C   0  0
    9.4530   -0.7390    0.0000 C   0  0
   10.1480   -0.2960    0.0000 C   0  0
   10.8800   -0.6760    0.0000 C   0  0
   11.5760   -0.2320    0.0000 C   0  0
   12.3080   -0.6120    0.0000 C   0  0
   13.0040   -0.1690    0.0000 C   0  0
   13.7360   -0.5490    0.0000 C   0  0
   13.7720   -1.3730    0.0000 O   0  0
   16.3710    4.5230    0.0000 C   0  0
   16.4080    3.6990    0.0000 C   0  0
   15.7120    3.2550    0.0000 C   0  0
   14.9800    3.6350    0.0000 C   0  0
   14.2850    3.1910    0.0000 C   0  0
   13.5520    3.5720    0.0000 C   0  0
   13.5160    4.3960    0.0000 C   0  0
   14.2110    4.8400    0.0000 C   0  0
   14.1750    5.6640    0.0000 C   0  0
   14.8700    6.1080    0.0000 C   0  0
   15.6020    5.7270    0.0000 C   0  0
   16.2980    6.1710    0.0000 C   0  0
   17.0300    5.7910    0.0000 C   0  0
   17.0660    4.9670    0.0000 C   0  0
   17.7980    4.5860    0.0000 C   0  0
   17.8350    3.7620    0.0000 C   0  0
   17.1400    3.3180    0.0000 C   0  0
   17.1760    2.4940    0.0000 C   0  0
   16.4810    2.0500    0.0000 C   0  0
   16.5170    1.2260    0.0000 C   0  0
   17.2500    0.8460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09234

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15907

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   38.2660  -10.2830    0.0000 C   0  0
   38.2660  -11.1080    0.0000 C   0  0  1  0  0  0
   37.5510  -11.5210    0.0000 C   0  0
   38.9800   -9.8710    0.0000 O   0  0
   36.8360  -11.1080    0.0000 O   0  0
   38.9800  -11.5210    0.0000 O   0  0
   38.9800   -9.0460    0.0000 P   0  0
   38.1550   -9.0460    0.0000 O   0  0
   39.8050   -9.0460    0.0000 O   0  0
   38.9800   -8.2210    0.0000 O   0  0
   39.6940   -7.8080    0.0000 C   0  0
   39.6940   -6.9830    0.0000 C   0  0
   40.4090   -6.5710    0.0000 N   0  0
   22.5470  -11.1080    0.0000 C   0  0
   23.2620  -11.5210    0.0000 C   0  0
   23.9760  -11.1080    0.0000 C   0  0
   24.6900  -11.5210    0.0000 C   0  0
   25.4050  -11.1080    0.0000 C   0  0
   26.1200  -11.5210    0.0000 C   0  0
   26.8340  -11.1080    0.0000 C   0  0
   27.5480  -11.5210    0.0000 C   0  0
   28.2630  -11.1080    0.0000 C   0  0
   28.9770  -11.5210    0.0000 C   0  0
   29.6920  -11.1080    0.0000 C   0  0
   30.4060  -11.5210    0.0000 C   0  0
   31.1210  -11.1080    0.0000 C   0  0
   31.8350  -11.5210    0.0000 C   0  0
   32.5500  -11.1080    0.0000 C   0  0
   33.2640  -11.5210    0.0000 C   0  0
   33.9790  -11.1080    0.0000 C   0  0
   34.6930  -11.5210    0.0000 C   0  0
   35.4080  -11.1080    0.0000 C   0  0
   36.1220  -11.5210    0.0000 C   0  0
   36.1220  -12.3460    0.0000 O   0  0
   41.8380   -9.0460    0.0000 C   0  0
   42.5520   -8.6330    0.0000 C   0  0
   42.5520   -7.8080    0.0000 C   0  0
   43.2670   -7.3960    0.0000 C   0  0
   43.9810   -7.8080    0.0000 C   0  0
   44.6960   -7.3960    0.0000 C   0  0
   45.4100   -7.8080    0.0000 C   0  0
   45.4100   -8.6330    0.0000 C   0  0
   46.1250   -9.0460    0.0000 C   0  0
   46.1250   -9.8710    0.0000 C   0  0
   45.4100  -10.2830    0.0000 C   0  0
   45.4100  -11.1080    0.0000 C   0  0
   44.6960  -11.5210    0.0000 C   0  0
   43.9810  -11.1080    0.0000 C   0  0
   43.2670  -11.5210    0.0000 C   0  0
   42.5520  -11.1080    0.0000 C   0  0
   41.8380  -11.5210    0.0000 C   0  0
   41.1230  -11.1080    0.0000 C   0  0
   40.4090  -11.5210    0.0000 C   0  0
   39.6940  -11.1080    0.0000 C   0  0
   39.6940  -10.2830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:4(8Z,11Z,14Z,17Z))
PE(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09235
HMDB09565

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15908

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.6790   -0.3790    0.0000 C   0  0
   15.9470    0.0020    0.0000 C   0  0  1  0  0  0
   15.2520   -0.4420    0.0000 C   0  0
   17.3740    0.0650    0.0000 O   0  0
   14.5190   -0.0620    0.0000 O   0  0
   15.9100    0.8260    0.0000 O   0  0
   18.1060   -0.3150    0.0000 P   0  0
   18.4870    0.4170    0.0000 O   0  0
   17.7260   -1.0470    0.0000 O   0  0
   18.8390   -0.6960    0.0000 O   0  0
   19.5340   -0.2520    0.0000 C   0  0
   20.2660   -0.6320    0.0000 C   0  0
   20.9620   -0.1880    0.0000 N   0  0
    0.2440   -0.6960    0.0000 C   0  0
    0.9760   -1.0760    0.0000 C   0  0
    1.6720   -0.6320    0.0000 C   0  0
    2.4040   -1.0130    0.0000 C   0  0
    3.0990   -0.5690    0.0000 C   0  0
    3.8310   -0.9490    0.0000 C   0  0
    4.5270   -0.5050    0.0000 C   0  0
    5.2590   -0.8860    0.0000 C   0  0
    5.9540   -0.4420    0.0000 C   0  0
    6.6860   -0.8220    0.0000 C   0  0
    7.3820   -0.3790    0.0000 C   0  0
    8.1140   -0.7590    0.0000 C   0  0
    8.8090   -0.3150    0.0000 C   0  0
    9.5410   -0.6960    0.0000 C   0  0
   10.2370   -0.2520    0.0000 C   0  0
   10.9690   -0.6320    0.0000 C   0  0
   11.6640   -0.1880    0.0000 C   0  0
   12.3960   -0.5690    0.0000 C   0  0
   13.0920   -0.1250    0.0000 C   0  0
   13.8240   -0.5050    0.0000 C   0  0
   13.8600   -1.3300    0.0000 O   0  0
   15.8000    3.2980    0.0000 C   0  0
   15.8370    2.4740    0.0000 C   0  0
   15.1420    2.0300    0.0000 C   0  0
   14.4100    2.4110    0.0000 C   0  0
   14.3730    3.2350    0.0000 C   0  0
   13.6410    3.6160    0.0000 C   0  0
   13.6040    4.4400    0.0000 C   0  0
   14.3000    4.8840    0.0000 C   0  0
   14.2630    5.7080    0.0000 C   0  0
   14.9590    6.1520    0.0000 C   0  0
   15.6910    5.7710    0.0000 C   0  0
   16.3860    6.2150    0.0000 C   0  0
   17.1180    5.8340    0.0000 C   0  0
   17.1550    5.0100    0.0000 C   0  0
   17.8870    4.6300    0.0000 C   0  0
   17.9240    3.8060    0.0000 C   0  0
   17.2280    3.3620    0.0000 C   0  0
   17.2650    2.5380    0.0000 C   0  0
   16.5690    2.0940    0.0000 C   0  0
   16.6060    1.2700    0.0000 C   0  0
   17.3380    0.8890    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:0/20:5(5Z,8Z,11Z,14Z,17Z))
PE(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09236
HMDB09566

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15909

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   39.0320  -11.6240    0.0000 C   0  0
   39.0320  -12.4490    0.0000 C   0  0  1  0  0  0
   38.3180  -12.8620    0.0000 C   0  0
   39.7470  -11.2120    0.0000 O   0  0
   37.6030  -12.4490    0.0000 O   0  0
   39.7470  -12.8620    0.0000 O   0  0
   39.7470  -10.3870    0.0000 P   0  0
   38.9220  -10.3870    0.0000 O   0  0
   40.5720  -10.3870    0.0000 O   0  0
   39.7470   -9.5620    0.0000 O   0  0
   40.4610   -9.1490    0.0000 C   0  0
   40.4610   -8.3240    0.0000 C   0  0
   41.1760   -7.9120    0.0000 N   0  0
   23.3140  -12.4490    0.0000 C   0  0
   24.0280  -12.8620    0.0000 C   0  0
   24.7430  -12.4490    0.0000 C   0  0
   25.4570  -12.8620    0.0000 C   0  0
   26.1720  -12.4490    0.0000 C   0  0
   26.8860  -12.8620    0.0000 C   0  0
   27.6010  -12.4490    0.0000 C   0  0
   28.3150  -12.8620    0.0000 C   0  0
   29.0300  -12.4490    0.0000 C   0  0
   29.7440  -12.8620    0.0000 C   0  0
   30.4590  -12.4490    0.0000 C   0  0
   31.1730  -12.8620    0.0000 C   0  0
   31.8880  -12.4490    0.0000 C   0  0
   32.6020  -12.8620    0.0000 C   0  0
   33.3160  -12.4490    0.0000 C   0  0
   34.0310  -12.8620    0.0000 C   0  0
   34.7450  -12.4490    0.0000 C   0  0
   35.4600  -12.8620    0.0000 C   0  0
   36.1740  -12.4490    0.0000 C   0  0
   36.8890  -12.8620    0.0000 C   0  0
   36.8890  -13.6870    0.0000 O   0  0
   55.4650  -12.8620    0.0000 C   0  0
   54.7510  -12.4490    0.0000 C   0  0
   54.0360  -12.8620    0.0000 C   0  0
   53.3220  -12.4490    0.0000 C   0  0
   52.6070  -12.8620    0.0000 C   0  0
   51.8930  -12.4490    0.0000 C   0  0
   51.1780  -12.8620    0.0000 C   0  0
   50.4640  -12.4490    0.0000 C   0  0
   49.7490  -12.8620    0.0000 C   0  0
   49.0350  -12.4490    0.0000 C   0  0
   48.3200  -12.8620    0.0000 C   0  0
   47.6060  -12.4490    0.0000 C   0  0
   46.8910  -12.8620    0.0000 C   0  0
   46.1770  -12.4490    0.0000 C   0  0
   45.4620  -12.8620    0.0000 C   0  0
   44.7480  -12.4490    0.0000 C   0  0
   44.0340  -12.8620    0.0000 C   0  0
   43.3190  -12.4490    0.0000 C   0  0
   42.6050  -12.8620    0.0000 C   0  0
   41.8900  -12.4490    0.0000 C   0  0
   41.1760  -12.8620    0.0000 C   0  0
   40.4610  -12.4490    0.0000 C   0  0
   40.4610  -11.6240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:0)
LMGP02010075

> <Source_Id>
HMDB09237
LMGP02010075

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15910

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   39.5480    0.5460    0.0000 C   0  0
   39.5480    1.3710    0.0000 C   0  0  1  0  0  0
   38.8330    1.7840    0.0000 C   0  0
   38.8330    0.1340    0.0000 O   0  0
   38.1190    1.3710    0.0000 O   0  0
   40.2620    1.7840    0.0000 O   0  0
   38.8330   -0.6910    0.0000 P   0  0
   39.6580   -0.6910    0.0000 O   0  0
   38.0080   -0.6910    0.0000 O   0  0
   38.8330   -1.5160    0.0000 O   0  0
   38.1190   -1.9290    0.0000 C   0  0
   38.1190   -2.7540    0.0000 C   0  0
   37.4040   -3.1660    0.0000 N   0  0
   23.8290    1.3710    0.0000 C   0  0
   24.5440    1.7840    0.0000 C   0  0
   25.2580    1.3710    0.0000 C   0  0
   25.9730    1.7840    0.0000 C   0  0
   26.6870    1.3710    0.0000 C   0  0
   27.4020    1.7840    0.0000 C   0  0
   28.1160    1.3710    0.0000 C   0  0
   28.8300    1.7840    0.0000 C   0  0
   29.5450    1.3710    0.0000 C   0  0
   30.2590    1.7840    0.0000 C   0  0
   30.9740    1.3710    0.0000 C   0  0
   31.6880    1.7840    0.0000 C   0  0
   32.4030    1.3710    0.0000 C   0  0
   33.1170    1.7840    0.0000 C   0  0
   33.8320    1.3710    0.0000 C   0  0
   34.5460    1.7840    0.0000 C   0  0
   35.2610    1.3710    0.0000 C   0  0
   35.9750    1.7840    0.0000 C   0  0
   36.6900    1.3710    0.0000 C   0  0
   37.4040    1.7840    0.0000 C   0  0
   37.4040    2.6090    0.0000 O   0  0
   47.4070    6.7340    0.0000 C   0  0
   48.1210    6.3210    0.0000 C   0  0
   48.1210    5.4960    0.0000 C   0  0
   48.8360    5.0840    0.0000 C   0  0
   48.8360    4.2590    0.0000 C   0  0
   49.5500    3.8460    0.0000 C   0  0
   49.5500    3.0210    0.0000 C   0  0
   50.2650    2.6090    0.0000 C   0  0
   50.2650    1.7840    0.0000 C   0  0
   49.5500    1.3710    0.0000 C   0  0
   48.8360    1.7840    0.0000 C   0  0
   48.1210    1.3710    0.0000 C   0  0
   47.4070    1.7840    0.0000 C   0  0
   46.6920    1.3710    0.0000 C   0  0
   45.9780    1.7840    0.0000 C   0  0
   45.2630    1.3710    0.0000 C   0  0
   44.5490    1.7840    0.0000 C   0  0
   43.8340    1.3710    0.0000 C   0  0
   43.1200    1.7840    0.0000 C   0  0
   42.4050    1.3710    0.0000 C   0  0
   41.6910    1.7840    0.0000 C   0  0
   40.9760    1.3710    0.0000 C   0  0
   40.9760    0.5460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:1(13Z))
LMGP02010287

> <Source_Id>
HMDB09238
LMGP02010287

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15911

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   39.6970    0.4850    0.0000 C   0  0
   39.6970    1.3100    0.0000 C   0  0  1  0  0  0
   38.9820    1.7220    0.0000 C   0  0
   38.9820    0.0720    0.0000 O   0  0
   38.2680    1.3100    0.0000 O   0  0
   40.4110    1.7220    0.0000 O   0  0
   38.9820   -0.7530    0.0000 P   0  0
   39.8070   -0.7530    0.0000 O   0  0
   38.1570   -0.7530    0.0000 O   0  0
   38.9820   -1.5780    0.0000 O   0  0
   38.2680   -1.9900    0.0000 C   0  0
   38.2680   -2.8150    0.0000 C   0  0
   37.5540   -3.2280    0.0000 N   0  0
   23.9780    1.3100    0.0000 C   0  0
   24.6930    1.7220    0.0000 C   0  0
   25.4080    1.3100    0.0000 C   0  0
   26.1220    1.7220    0.0000 C   0  0
   26.8360    1.3100    0.0000 C   0  0
   27.5510    1.7220    0.0000 C   0  0
   28.2650    1.3100    0.0000 C   0  0
   28.9800    1.7220    0.0000 C   0  0
   29.6940    1.3100    0.0000 C   0  0
   30.4090    1.7220    0.0000 C   0  0
   31.1230    1.3100    0.0000 C   0  0
   31.8380    1.7220    0.0000 C   0  0
   32.5520    1.3100    0.0000 C   0  0
   33.2670    1.7220    0.0000 C   0  0
   33.9810    1.3100    0.0000 C   0  0
   34.6960    1.7220    0.0000 C   0  0
   35.4100    1.3100    0.0000 C   0  0
   36.1250    1.7220    0.0000 C   0  0
   36.8390    1.3100    0.0000 C   0  0
   37.5540    1.7220    0.0000 C   0  0
   37.5540    2.5470    0.0000 O   0  0
   47.5560    4.1970    0.0000 C   0  0
   48.2710    3.7850    0.0000 C   0  0
   48.9850    4.1970    0.0000 C   0  0
   49.7000    3.7850    0.0000 C   0  0
   50.4140    4.1970    0.0000 C   0  0
   51.1280    3.7850    0.0000 C   0  0
   51.1280    2.9600    0.0000 C   0  0
   50.4140    2.5470    0.0000 C   0  0
   50.4140    1.7220    0.0000 C   0  0
   49.7000    1.3100    0.0000 C   0  0
   48.9850    1.7220    0.0000 C   0  0
   48.2710    1.3100    0.0000 C   0  0
   47.5560    1.7220    0.0000 C   0  0
   46.8420    1.3100    0.0000 C   0  0
   46.1270    1.7220    0.0000 C   0  0
   45.4130    1.3100    0.0000 C   0  0
   44.6980    1.7220    0.0000 C   0  0
   43.9840    1.3100    0.0000 C   0  0
   43.2690    1.7220    0.0000 C   0  0
   42.5550    1.3100    0.0000 C   0  0
   41.8400    1.7220    0.0000 C   0  0
   41.1260    1.3100    0.0000 C   0  0
   41.1260    0.4850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:2(13Z,16Z))

> <Source_Id>
HMDB09239

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15912

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   38.6730    0.2310    0.0000 C   0  0
   38.6730    1.0560    0.0000 C   0  0  1  0  0  0
   37.9580    1.4690    0.0000 C   0  0
   37.9580   -0.1810    0.0000 O   0  0
   37.2440    1.0560    0.0000 O   0  0
   39.3870    1.4690    0.0000 O   0  0
   37.9580   -1.0060    0.0000 P   0  0
   38.7830   -1.0060    0.0000 O   0  0
   37.1330   -1.0060    0.0000 O   0  0
   37.9580   -1.8310    0.0000 O   0  0
   37.2440   -2.2440    0.0000 C   0  0
   37.2440   -3.0690    0.0000 C   0  0
   36.5290   -3.4810    0.0000 N   0  0
   22.9540    1.0560    0.0000 C   0  0
   23.6690    1.4690    0.0000 C   0  0
   24.3830    1.0560    0.0000 C   0  0
   25.0980    1.4690    0.0000 C   0  0
   25.8120    1.0560    0.0000 C   0  0
   26.5270    1.4690    0.0000 C   0  0
   27.2410    1.0560    0.0000 C   0  0
   27.9560    1.4690    0.0000 C   0  0
   28.6700    1.0560    0.0000 C   0  0
   29.3850    1.4690    0.0000 C   0  0
   30.0990    1.0560    0.0000 C   0  0
   30.8140    1.4690    0.0000 C   0  0
   31.5280    1.0560    0.0000 C   0  0
   32.2420    1.4690    0.0000 C   0  0
   32.9570    1.0560    0.0000 C   0  0
   33.6720    1.4690    0.0000 C   0  0
   34.3860    1.0560    0.0000 C   0  0
   35.1000    1.4690    0.0000 C   0  0
   35.8150    1.0560    0.0000 C   0  0
   36.5290    1.4690    0.0000 C   0  0
   36.5290    2.2940    0.0000 O   0  0
   44.3880    2.7060    0.0000 C   0  0
   43.6740    2.2940    0.0000 C   0  0
   42.9600    2.7060    0.0000 C   0  0
   42.9600    3.5310    0.0000 C   0  0
   42.2450    3.9440    0.0000 C   0  0
   42.2450    4.7690    0.0000 C   0  0
   42.9600    5.1810    0.0000 C   0  0
   43.6740    4.7690    0.0000 C   0  0
   44.3880    5.1810    0.0000 C   0  0
   45.1030    4.7690    0.0000 C   0  0
   45.1030    3.9440    0.0000 C   0  0
   45.8180    3.5310    0.0000 C   0  0
   45.8180    2.7060    0.0000 C   0  0
   45.1030    2.2940    0.0000 C   0  0
   45.1030    1.4690    0.0000 C   0  0
   44.3880    1.0560    0.0000 C   0  0
   43.6740    1.4690    0.0000 C   0  0
   42.9600    1.0560    0.0000 C   0  0
   42.2450    1.4690    0.0000 C   0  0
   41.5310    1.0560    0.0000 C   0  0
   40.8160    1.4690    0.0000 C   0  0
   40.1020    1.0560    0.0000 C   0  0
   40.1020    0.2310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09240

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15913

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.5820   -1.2800    0.0000 C   0  0
   16.8500   -0.8990    0.0000 C   0  0  1  0  0  0
   16.1540   -1.3430    0.0000 C   0  0
   18.2770   -0.8360    0.0000 O   0  0
   15.4220   -0.9620    0.0000 O   0  0
   16.8130   -0.0750    0.0000 O   0  0
   19.0090   -1.2160    0.0000 P   0  0
   19.3900   -0.4840    0.0000 O   0  0
   18.6290   -1.9480    0.0000 O   0  0
   19.7420   -1.5960    0.0000 O   0  0
   20.4370   -1.1530    0.0000 C   0  0
   21.1690   -1.5330    0.0000 C   0  0
   21.8640   -1.0890    0.0000 N   0  0
    1.1470   -1.5960    0.0000 C   0  0
    1.8790   -1.9770    0.0000 C   0  0
    2.5740   -1.5330    0.0000 C   0  0
    3.3070   -1.9130    0.0000 C   0  0
    4.0020   -1.4700    0.0000 C   0  0
    4.7340   -1.8500    0.0000 C   0  0
    5.4300   -1.4060    0.0000 C   0  0
    6.1620   -1.7870    0.0000 C   0  0
    6.8570   -1.3430    0.0000 C   0  0
    7.5890   -1.7230    0.0000 C   0  0
    8.2850   -1.2800    0.0000 C   0  0
    9.0170   -1.6600    0.0000 C   0  0
    9.7120   -1.2160    0.0000 C   0  0
   10.4440   -1.5960    0.0000 C   0  0
   11.1400   -1.1530    0.0000 C   0  0
   11.8720   -1.5330    0.0000 C   0  0
   12.5670   -1.0890    0.0000 C   0  0
   13.2990   -1.4700    0.0000 C   0  0
   13.9950   -1.0260    0.0000 C   0  0
   14.7270   -1.4060    0.0000 C   0  0
   14.7630   -2.2300    0.0000 O   0  0
   10.7740    7.0890    0.0000 C   0  0
   10.8100    6.2650    0.0000 C   0  0
   11.5420    5.8850    0.0000 C   0  0
   11.5790    5.0600    0.0000 C   0  0
   12.3110    4.6800    0.0000 C   0  0
   12.3480    3.8560    0.0000 C   0  0
   11.6520    3.4120    0.0000 C   0  0
   10.9200    3.7920    0.0000 C   0  0
   10.2250    3.3490    0.0000 C   0  0
   10.2610    2.5240    0.0000 C   0  0
   10.9930    2.1440    0.0000 C   0  0
   11.0300    1.3200    0.0000 C   0  0
   11.7620    0.9400    0.0000 C   0  0
   12.4570    1.3830    0.0000 C   0  0
   12.4210    2.2080    0.0000 C   0  0
   13.1160    2.6510    0.0000 C   0  0
   13.8480    2.2710    0.0000 C   0  0
   14.5440    2.7150    0.0000 C   0  0
   15.2760    2.3340    0.0000 C   0  0
   15.3120    1.5100    0.0000 C   0  0
   16.0450    1.1300    0.0000 C   0  0
   16.0810    0.3060    0.0000 C   0  0
   15.3860   -0.1380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09241

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15914

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   38.5870    0.1750    0.0000 C   0  0
   38.5870    1.0000    0.0000 C   0  0  1  0  0  0
   37.8730    1.4120    0.0000 C   0  0
   37.8730   -0.2380    0.0000 O   0  0
   37.1580    1.0000    0.0000 O   0  0
   39.3020    1.4120    0.0000 O   0  0
   37.8730   -1.0620    0.0000 P   0  0
   38.6980   -1.0620    0.0000 O   0  0
   37.0480   -1.0620    0.0000 O   0  0
   37.8730   -1.8880    0.0000 O   0  0
   37.1580   -2.3000    0.0000 C   0  0
   37.1580   -3.1250    0.0000 C   0  0
   36.4440   -3.5380    0.0000 N   0  0
   22.8690    1.0000    0.0000 C   0  0
   23.5840    1.4120    0.0000 C   0  0
   24.2980    1.0000    0.0000 C   0  0
   25.0120    1.4120    0.0000 C   0  0
   25.7270    1.0000    0.0000 C   0  0
   26.4410    1.4120    0.0000 C   0  0
   27.1560    1.0000    0.0000 C   0  0
   27.8700    1.4120    0.0000 C   0  0
   28.5850    1.0000    0.0000 C   0  0
   29.2990    1.4120    0.0000 C   0  0
   30.0140    1.0000    0.0000 C   0  0
   30.7280    1.4120    0.0000 C   0  0
   31.4430    1.0000    0.0000 C   0  0
   32.1570    1.4120    0.0000 C   0  0
   32.8720    1.0000    0.0000 C   0  0
   33.5860    1.4120    0.0000 C   0  0
   34.3010    1.0000    0.0000 C   0  0
   35.0150    1.4120    0.0000 C   0  0
   35.7300    1.0000    0.0000 C   0  0
   36.4440    1.4120    0.0000 C   0  0
   36.4440    2.2380    0.0000 O   0  0
   42.8740    2.6500    0.0000 C   0  0
   42.1600    2.2380    0.0000 C   0  0
   41.4450    2.6500    0.0000 C   0  0
   41.4450    3.4750    0.0000 C   0  0
   42.1600    3.8880    0.0000 C   0  0
   42.1600    4.7120    0.0000 C   0  0
   42.8740    5.1250    0.0000 C   0  0
   43.5890    4.7120    0.0000 C   0  0
   44.3030    5.1250    0.0000 C   0  0
   45.0180    4.7120    0.0000 C   0  0
   45.0180    3.8880    0.0000 C   0  0
   45.7320    3.4750    0.0000 C   0  0
   45.7320    2.6500    0.0000 C   0  0
   45.0180    2.2380    0.0000 C   0  0
   45.0180    1.4120    0.0000 C   0  0
   44.3030    1.0000    0.0000 C   0  0
   43.5890    1.4120    0.0000 C   0  0
   42.8740    1.0000    0.0000 C   0  0
   42.1600    1.4120    0.0000 C   0  0
   41.4450    1.0000    0.0000 C   0  0
   40.7310    1.4120    0.0000 C   0  0
   40.0160    1.0000    0.0000 C   0  0
   40.0160    0.1750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:5(7Z,10Z,13Z,16Z,19Z))
PE(22:2(13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09242
HMDB09572

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15915

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.4970   -1.2230    0.0000 C   0  0
   16.7640   -0.8430    0.0000 C   0  0  1  0  0  0
   16.0690   -1.2860    0.0000 C   0  0
   18.1920   -0.7790    0.0000 O   0  0
   15.3370   -0.9060    0.0000 O   0  0
   16.7280   -0.0180    0.0000 O   0  0
   18.9240   -1.1600    0.0000 P   0  0
   19.3040   -0.4280    0.0000 O   0  0
   18.5440   -1.8920    0.0000 O   0  0
   19.6560   -1.5400    0.0000 O   0  0
   20.3520   -1.0960    0.0000 C   0  0
   21.0840   -1.4770    0.0000 C   0  0
   21.7790   -1.0330    0.0000 N   0  0
    1.0620   -1.5400    0.0000 C   0  0
    1.7940   -1.9200    0.0000 C   0  0
    2.4890   -1.4770    0.0000 C   0  0
    3.2210   -1.8570    0.0000 C   0  0
    3.9170   -1.4130    0.0000 C   0  0
    4.6490   -1.7940    0.0000 C   0  0
    5.3440   -1.3500    0.0000 C   0  0
    6.0760   -1.7300    0.0000 C   0  0
    6.7720   -1.2860    0.0000 C   0  0
    7.5040   -1.6670    0.0000 C   0  0
    8.1990   -1.2230    0.0000 C   0  0
    8.9310   -1.6040    0.0000 C   0  0
    9.6270   -1.1600    0.0000 C   0  0
   10.3590   -1.5400    0.0000 C   0  0
   11.0540   -1.0960    0.0000 C   0  0
   11.7860   -1.4770    0.0000 C   0  0
   12.4820   -1.0330    0.0000 C   0  0
   13.2140   -1.4130    0.0000 C   0  0
   13.9090   -0.9700    0.0000 C   0  0
   14.6420   -1.3500    0.0000 C   0  0
   14.6780   -2.1740    0.0000 O   0  0
   12.1160    7.2090    0.0000 C   0  0
   12.1520    6.3850    0.0000 C   0  0
   12.8840    6.0040    0.0000 C   0  0
   12.9210    5.1800    0.0000 C   0  0
   12.2260    4.7360    0.0000 C   0  0
   12.2620    3.9120    0.0000 C   0  0
   11.5670    3.4680    0.0000 C   0  0
   10.8350    3.8490    0.0000 C   0  0
   10.1390    3.4050    0.0000 C   0  0
   10.1760    2.5810    0.0000 C   0  0
   10.9080    2.2000    0.0000 C   0  0
   10.9440    1.3760    0.0000 C   0  0
   11.6770    0.9960    0.0000 C   0  0
   12.3720    1.4400    0.0000 C   0  0
   12.3360    2.2640    0.0000 C   0  0
   13.0310    2.7080    0.0000 C   0  0
   13.7630    2.3270    0.0000 C   0  0
   14.4580    2.7710    0.0000 C   0  0
   15.1900    2.3910    0.0000 C   0  0
   15.2270    1.5660    0.0000 C   0  0
   15.9590    1.1860    0.0000 C   0  0
   15.9960    0.3620    0.0000 C   0  0
   15.3000   -0.0820    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09243
HMDB09573

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15916

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   39.1430  -11.9450    0.0000 C   0  0
   39.1430  -12.7700    0.0000 C   0  0  1  0  0  0
   38.4290  -13.1820    0.0000 C   0  0
   39.8580  -11.5320    0.0000 O   0  0
   37.7140  -12.7700    0.0000 O   0  0
   39.8580  -13.1820    0.0000 O   0  0
   39.8580  -10.7070    0.0000 P   0  0
   39.0330  -10.7070    0.0000 O   0  0
   40.6830  -10.7070    0.0000 O   0  0
   39.8580   -9.8820    0.0000 O   0  0
   40.5720   -9.4700    0.0000 C   0  0
   40.5720   -8.6450    0.0000 C   0  0
   41.2870   -8.2320    0.0000 N   0  0
   23.4250  -12.7700    0.0000 C   0  0
   24.1400  -13.1820    0.0000 C   0  0
   24.8540  -12.7700    0.0000 C   0  0
   25.5680  -13.1820    0.0000 C   0  0
   26.2830  -12.7700    0.0000 C   0  0
   26.9970  -13.1820    0.0000 C   0  0
   27.7120  -12.7700    0.0000 C   0  0
   28.4260  -13.1820    0.0000 C   0  0
   29.1410  -12.7700    0.0000 C   0  0
   29.8550  -13.1820    0.0000 C   0  0
   30.5700  -12.7700    0.0000 C   0  0
   31.2840  -13.1820    0.0000 C   0  0
   31.9990  -12.7700    0.0000 C   0  0
   32.7130  -13.1820    0.0000 C   0  0
   33.4280  -12.7700    0.0000 C   0  0
   34.1420  -13.1820    0.0000 C   0  0
   34.8560  -12.7700    0.0000 C   0  0
   35.5710  -13.1820    0.0000 C   0  0
   36.2860  -12.7700    0.0000 C   0  0
   37.0000  -13.1820    0.0000 C   0  0
   37.0000  -14.0070    0.0000 O   0  0
   57.0050  -13.1820    0.0000 C   0  0
   56.2910  -12.7700    0.0000 C   0  0
   55.5760  -13.1820    0.0000 C   0  0
   54.8620  -12.7700    0.0000 C   0  0
   54.1470  -13.1820    0.0000 C   0  0
   53.4330  -12.7700    0.0000 C   0  0
   52.7180  -13.1820    0.0000 C   0  0
   52.0040  -12.7700    0.0000 C   0  0
   51.2890  -13.1820    0.0000 C   0  0
   50.5750  -12.7700    0.0000 C   0  0
   49.8600  -13.1820    0.0000 C   0  0
   49.1460  -12.7700    0.0000 C   0  0
   48.4320  -13.1820    0.0000 C   0  0
   47.7170  -12.7700    0.0000 C   0  0
   47.0020  -13.1820    0.0000 C   0  0
   46.2880  -12.7700    0.0000 C   0  0
   45.5740  -13.1820    0.0000 C   0  0
   44.8590  -12.7700    0.0000 C   0  0
   44.1450  -13.1820    0.0000 C   0  0
   43.4300  -12.7700    0.0000 C   0  0
   42.7160  -13.1820    0.0000 C   0  0
   42.0010  -12.7700    0.0000 C   0  0
   41.2870  -13.1820    0.0000 C   0  0
   40.5720  -12.7700    0.0000 C   0  0
   40.5720  -11.9450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:0/24:0)

> <Source_Id>
HMDB09244

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15917

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   39.6930    0.8230    0.0000 C   0  0
   39.6930    1.6480    0.0000 C   0  0  1  0  0  0
   38.9780    2.0600    0.0000 C   0  0
   38.9780    0.4100    0.0000 O   0  0
   38.2640    1.6480    0.0000 O   0  0
   40.4070    2.0600    0.0000 O   0  0
   38.9780   -0.4150    0.0000 P   0  0
   39.8030   -0.4150    0.0000 O   0  0
   38.1530   -0.4150    0.0000 O   0  0
   38.9780   -1.2400    0.0000 O   0  0
   38.2640   -1.6520    0.0000 C   0  0
   38.2640   -2.4770    0.0000 C   0  0
   37.5490   -2.8900    0.0000 N   0  0
   23.9740    1.6480    0.0000 C   0  0
   24.6890    2.0600    0.0000 C   0  0
   25.4030    1.6480    0.0000 C   0  0
   26.1180    2.0600    0.0000 C   0  0
   26.8320    1.6480    0.0000 C   0  0
   27.5470    2.0600    0.0000 C   0  0
   28.2610    1.6480    0.0000 C   0  0
   28.9760    2.0600    0.0000 C   0  0
   29.6900    1.6480    0.0000 C   0  0
   30.4050    2.0600    0.0000 C   0  0
   31.1190    1.6480    0.0000 C   0  0
   31.8340    2.0600    0.0000 C   0  0
   32.5480    1.6480    0.0000 C   0  0
   33.2630    2.0600    0.0000 C   0  0
   33.9770    1.6480    0.0000 C   0  0
   34.6920    2.0600    0.0000 C   0  0
   35.4060    1.6480    0.0000 C   0  0
   36.1200    2.0600    0.0000 C   0  0
   36.8350    1.6480    0.0000 C   0  0
   37.5490    2.0600    0.0000 C   0  0
   37.5490    2.8850    0.0000 O   0  0
   48.9810    7.0100    0.0000 C   0  0
   49.6950    6.5980    0.0000 C   0  0
   49.6950    5.7730    0.0000 C   0  0
   50.4100    5.3600    0.0000 C   0  0
   50.4100    4.5350    0.0000 C   0  0
   51.1240    4.1230    0.0000 C   0  0
   51.1240    3.2980    0.0000 C   0  0
   51.8390    2.8850    0.0000 C   0  0
   51.8390    2.0600    0.0000 C   0  0
   51.1240    1.6480    0.0000 C   0  0
   50.4100    2.0600    0.0000 C   0  0
   49.6950    1.6480    0.0000 C   0  0
   48.9810    2.0600    0.0000 C   0  0
   48.2660    1.6480    0.0000 C   0  0
   47.5520    2.0600    0.0000 C   0  0
   46.8380    1.6480    0.0000 C   0  0
   46.1230    2.0600    0.0000 C   0  0
   45.4090    1.6480    0.0000 C   0  0
   44.6940    2.0600    0.0000 C   0  0
   43.9800    1.6480    0.0000 C   0  0
   43.2650    2.0600    0.0000 C   0  0
   42.5510    1.6480    0.0000 C   0  0
   41.8360    2.0600    0.0000 C   0  0
   41.1220    1.6480    0.0000 C   0  0
   41.1220    0.8230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:0/24:1(15Z))
LMGP02010288

> <Source_Id>
HMDB09245
LMGP02010288

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15918

> <Molecular_Formula>
C49H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.687356

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.7860    0.8430    0.0000 C   0  0
   16.0540    1.2230    0.0000 C   0  0  1  0  0  0
   15.3580    0.7790    0.0000 C   0  0
   17.4810    1.2870    0.0000 O   0  0
   14.6260    1.1600    0.0000 O   0  0
   16.0170    2.0470    0.0000 O   0  0
   18.2140    0.9060    0.0000 P   0  0
   18.5940    1.6380    0.0000 O   0  0
   17.8330    0.1740    0.0000 O   0  0
   18.9460    0.5260    0.0000 O   0  0
   19.6410    0.9700    0.0000 C   0  0
   20.3730    0.5890    0.0000 C   0  0
   21.0690    1.0330    0.0000 N   0  0
    0.3510    0.5260    0.0000 C   0  0
    1.0830    0.1460    0.0000 C   0  0
    1.7780    0.5890    0.0000 C   0  0
    2.5110    0.2090    0.0000 C   0  0
    3.2060    0.6530    0.0000 C   0  0
    3.9380    0.2720    0.0000 C   0  0
    4.6340    0.7160    0.0000 C   0  0
    5.3660    0.3360    0.0000 C   0  0
    6.0610    0.7790    0.0000 C   0  0
    6.7930    0.3990    0.0000 C   0  0
    7.4890    0.8430    0.0000 C   0  0
    8.2210    0.4620    0.0000 C   0  0
    8.9160    0.9060    0.0000 C   0  0
    9.6480    0.5260    0.0000 C   0  0
   10.3440    0.9700    0.0000 C   0  0
   11.0760    0.5890    0.0000 C   0  0
   11.7710    1.0330    0.0000 C   0  0
   12.5030    0.6530    0.0000 C   0  0
   13.1990    1.0960    0.0000 C   0  0
   13.9310    0.7160    0.0000 C   0  0
   13.9680   -0.1080    0.0000 O   0  0
   15.2850    2.4280    0.0000 C   0  0
   15.2490    3.2520    0.0000 C   0  0
   15.9440    3.6960    0.0000 C   0  0
   16.6760    3.3150    0.0000 C   0  0
   17.3720    3.7590    0.0000 C   0  0
   18.1040    3.3790    0.0000 C   0  0
   18.7990    3.8230    0.0000 C   0  0
   19.5310    3.4420    0.0000 C   0  0
   20.2270    3.8860    0.0000 C   0  0
   20.9590    3.5060    0.0000 C   0  0
   21.6540    3.9490    0.0000 C   0  0
   22.3860    3.5690    0.0000 C   0  0
   23.0820    4.0130    0.0000 C   0  0
   23.8140    3.6320    0.0000 C   0  0
   24.5090    4.0760    0.0000 C   0  0
   25.2410    3.6960    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:0/dm16:0)
PE(22:2(13Z,16Z)/dm16:0)

> <Source_Id>
HMDB09246
HMDB09576

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
15919

> <Molecular_Formula>
C41H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.582891

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.0550    0.9850    0.0000 C   0  0
   15.3230    1.3660    0.0000 C   0  0  1  0  0  0
   14.6280    0.9220    0.0000 C   0  0
   16.7510    1.4290    0.0000 O   0  0
   13.8960    1.3020    0.0000 O   0  0
   15.2870    2.1900    0.0000 O   0  0
   17.4830    1.0490    0.0000 P   0  0
   17.8630    1.7810    0.0000 O   0  0
   17.1020    0.3170    0.0000 O   0  0
   18.2150    0.6680    0.0000 O   0  0
   18.9100    1.1120    0.0000 C   0  0
   19.6420    0.7320    0.0000 C   0  0
   20.3380    1.1760    0.0000 N   0  0
   -0.3800    0.6680    0.0000 C   0  0
    0.3520    0.2880    0.0000 C   0  0
    1.0480    0.7320    0.0000 C   0  0
    1.7800    0.3510    0.0000 C   0  0
    2.4750    0.7950    0.0000 C   0  0
    3.2080    0.4150    0.0000 C   0  0
    3.9030    0.8590    0.0000 C   0  0
    4.6350    0.4780    0.0000 C   0  0
    5.3300    0.9220    0.0000 C   0  0
    6.0630    0.5420    0.0000 C   0  0
    6.7580    0.9850    0.0000 C   0  0
    7.4900    0.6050    0.0000 C   0  0
    8.1860    1.0490    0.0000 C   0  0
    8.9180    0.6680    0.0000 C   0  0
    9.6130    1.1120    0.0000 C   0  0
   10.3450    0.7320    0.0000 C   0  0
   11.0410    1.1760    0.0000 C   0  0
   11.7730    0.7950    0.0000 C   0  0
   12.4680    1.2390    0.0000 C   0  0
   13.2000    0.8590    0.0000 C   0  0
   13.2370    0.0340    0.0000 O   0  0
   14.5550    2.5700    0.0000 C   0  0
   14.5180    3.3940    0.0000 C   0  0
   15.2130    3.8380    0.0000 C   0  0
   15.9460    3.4580    0.0000 C   0  0
   16.6410    3.9020    0.0000 C   0  0
   17.3730    3.5210    0.0000 C   0  0
   18.0680    3.9650    0.0000 C   0  0
   18.8010    3.5850    0.0000 C   0  0
   19.4960    4.0280    0.0000 C   0  0
   20.2280    3.6480    0.0000 C   0  0
   20.9240    4.0920    0.0000 C   0  0
   21.6560    3.7120    0.0000 C   0  0
   22.3510    4.1550    0.0000 C   0  0
   23.0830    3.7750    0.0000 C   0  0
   23.7790    4.2190    0.0000 C   0  0
   24.5110    3.8380    0.0000 C   0  0
   25.2060    4.2820    0.0000 C   0  0
   25.9380    3.9020    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:0/dm18:0)
PE(22:2(13Z,16Z)/dm18:0)

> <Source_Id>
HMDB09247
HMDB09577

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
15920

> <Molecular_Formula>
C43H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.614191

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.5460   -0.2610    0.0000 C   0  0
   15.8140    0.1200    0.0000 C   0  0  1  0  0  0
   15.1180   -0.3240    0.0000 C   0  0
   17.2410    0.1830    0.0000 O   0  0
   14.3860    0.0560    0.0000 O   0  0
   15.7770    0.9440    0.0000 O   0  0
   17.9730   -0.1970    0.0000 P   0  0
   18.3540    0.5350    0.0000 O   0  0
   17.5930   -0.9290    0.0000 O   0  0
   18.7050   -0.5780    0.0000 O   0  0
   19.4010   -0.1340    0.0000 C   0  0
   20.1330   -0.5140    0.0000 C   0  0
   20.8280   -0.0700    0.0000 N   0  0
    0.1110   -0.5780    0.0000 C   0  0
    0.8430   -0.9580    0.0000 C   0  0
    1.5380   -0.5140    0.0000 C   0  0
    2.2700   -0.8950    0.0000 C   0  0
    2.9660   -0.4510    0.0000 C   0  0
    3.6980   -0.8310    0.0000 C   0  0
    4.3930   -0.3870    0.0000 C   0  0
    5.1250   -0.7680    0.0000 C   0  0
    5.8210   -0.3240    0.0000 C   0  0
    6.5530   -0.7040    0.0000 C   0  0
    7.2480   -0.2610    0.0000 C   0  0
    7.9800   -0.6410    0.0000 C   0  0
    8.6760   -0.1970    0.0000 C   0  0
    9.4080   -0.5780    0.0000 C   0  0
   10.1030   -0.1340    0.0000 C   0  0
   10.8360   -0.5140    0.0000 C   0  0
   11.5310   -0.0700    0.0000 C   0  0
   12.2630   -0.4510    0.0000 C   0  0
   12.9580   -0.0070    0.0000 C   0  0
   13.6910   -0.3870    0.0000 C   0  0
   13.7270   -1.2120    0.0000 O   0  0
   15.0450    1.3240    0.0000 C   0  0
   15.0080    2.1480    0.0000 C   0  0
   15.7040    2.5920    0.0000 C   0  0
   15.6670    3.4160    0.0000 C   0  0
   16.3630    3.8600    0.0000 C   0  0
   16.3260    4.6840    0.0000 C   0  0
   17.0220    5.1280    0.0000 C   0  0
   16.9850    5.9520    0.0000 C   0  0
   17.6800    6.3960    0.0000 C   0  0
   17.6440    7.2200    0.0000 C   0  0
   18.3390    7.6640    0.0000 C   0  0
   19.0710    7.2840    0.0000 C   0  0
   19.1080    6.4600    0.0000 C   0  0
   18.4120    6.0160    0.0000 C   0  0
   18.4490    5.1920    0.0000 C   0  0
   17.7540    4.7480    0.0000 C   0  0
   17.7900    3.9240    0.0000 C   0  0
   17.0950    3.4800    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:0/dm18:1(11Z))
PE(22:2(13Z,16Z)/dm18:1(11Z))

> <Source_Id>
HMDB09248
HMDB09578

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15921

> <Molecular_Formula>
C43H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.598541

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.8720    0.0090    0.0000 C   0  0
   16.1400    0.3890    0.0000 C   0  0  1  0  0  0
   15.4450   -0.0540    0.0000 C   0  0
   17.5680    0.4530    0.0000 O   0  0
   14.7130    0.3260    0.0000 O   0  0
   16.1040    1.2140    0.0000 O   0  0
   18.3000    0.0720    0.0000 P   0  0
   18.6800    0.8040    0.0000 O   0  0
   17.9200   -0.6600    0.0000 O   0  0
   19.0320   -0.3080    0.0000 O   0  0
   19.7280    0.1360    0.0000 C   0  0
   20.4600   -0.2450    0.0000 C   0  0
   21.1550    0.1990    0.0000 N   0  0
    0.4380   -0.3080    0.0000 C   0  0
    1.1700   -0.6880    0.0000 C   0  0
    1.8650   -0.2450    0.0000 C   0  0
    2.5970   -0.6250    0.0000 C   0  0
    3.2930   -0.1810    0.0000 C   0  0
    4.0250   -0.5620    0.0000 C   0  0
    4.7200   -0.1180    0.0000 C   0  0
    5.4520   -0.4980    0.0000 C   0  0
    6.1480   -0.0540    0.0000 C   0  0
    6.8800   -0.4350    0.0000 C   0  0
    7.5750    0.0090    0.0000 C   0  0
    8.3070   -0.3710    0.0000 C   0  0
    9.0030    0.0720    0.0000 C   0  0
    9.7350   -0.3080    0.0000 C   0  0
   10.4300    0.1360    0.0000 C   0  0
   11.1620   -0.2450    0.0000 C   0  0
   11.8580    0.1990    0.0000 C   0  0
   12.5900   -0.1810    0.0000 C   0  0
   13.2850    0.2630    0.0000 C   0  0
   14.0180   -0.1180    0.0000 C   0  0
   14.0540   -0.9420    0.0000 O   0  0
   15.3720    1.5940    0.0000 C   0  0
   15.3350    2.4180    0.0000 C   0  0
   16.0310    2.8620    0.0000 C   0  0
   15.9940    3.6860    0.0000 C   0  0
   16.6900    4.1300    0.0000 C   0  0
   16.6530    4.9540    0.0000 C   0  0
   17.3480    5.3980    0.0000 C   0  0
   17.3120    6.2220    0.0000 C   0  0
   18.0070    6.6660    0.0000 C   0  0
   18.7390    6.2860    0.0000 C   0  0
   18.7760    5.4610    0.0000 C   0  0
   18.0800    5.0180    0.0000 C   0  0
   18.1170    4.1930    0.0000 C   0  0
   17.4220    3.7500    0.0000 C   0  0
   17.4580    2.9250    0.0000 C   0  0
   16.7630    2.4820    0.0000 C   0  0
   16.7990    1.6570    0.0000 C   0  0
   17.5310    1.2770    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:0/dm18:1(9Z))
PE(22:2(13Z,16Z)/dm18:1(9Z))

> <Source_Id>
HMDB09249
HMDB09579

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15922

> <Molecular_Formula>
C43H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.598541

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   35.1590   -8.2270    0.0000 C   0  0
   35.1590   -9.0520    0.0000 C   0  0  1  0  0  0
   34.4450   -9.4640    0.0000 C   0  0
   35.8740   -7.8140    0.0000 O   0  0
   33.7300   -9.0520    0.0000 O   0  0
   35.8740   -9.4640    0.0000 O   0  0
   35.8740   -6.9890    0.0000 P   0  0
   35.0490   -6.9890    0.0000 O   0  0
   36.6990   -6.9890    0.0000 O   0  0
   35.8740   -6.1640    0.0000 O   0  0
   36.5880   -5.7520    0.0000 C   0  0
   36.5880   -4.9270    0.0000 C   0  0
   37.3020   -4.5140    0.0000 N   0  0
   31.5870  -10.2890    0.0000 C   0  0
   30.8720  -10.7020    0.0000 C   0  0
   30.1580  -10.2890    0.0000 C   0  0
   29.4430  -10.7020    0.0000 C   0  0
   28.7290  -10.2890    0.0000 C   0  0
   28.0140  -10.7020    0.0000 C   0  0
   27.3000  -10.2890    0.0000 C   0  0
   26.5860  -10.7020    0.0000 C   0  0
   25.8710  -10.2890    0.0000 C   0  0
   25.8710   -9.4640    0.0000 C   0  0
   26.5860   -9.0520    0.0000 C   0  0
   27.3000   -9.4640    0.0000 C   0  0
   28.0140   -9.0520    0.0000 C   0  0
   28.7290   -9.4640    0.0000 C   0  0
   29.4430   -9.0520    0.0000 C   0  0
   30.1580   -9.4640    0.0000 C   0  0
   30.8720   -9.0520    0.0000 C   0  0
   31.5870   -9.4640    0.0000 C   0  0
   32.3010   -9.0520    0.0000 C   0  0
   33.0160   -9.4640    0.0000 C   0  0
   33.0160  -10.2890    0.0000 O   0  0
   45.8760   -9.4640    0.0000 C   0  0
   45.1620   -9.0520    0.0000 C   0  0
   44.4470   -9.4640    0.0000 C   0  0
   43.7330   -9.0520    0.0000 C   0  0
   43.0180   -9.4640    0.0000 C   0  0
   42.3040   -9.0520    0.0000 C   0  0
   41.5890   -9.4640    0.0000 C   0  0
   40.8750   -9.0520    0.0000 C   0  0
   40.1600   -9.4640    0.0000 C   0  0
   39.4460   -9.0520    0.0000 C   0  0
   38.7320   -9.4640    0.0000 C   0  0
   38.0170   -9.0520    0.0000 C   0  0
   37.3020   -9.4640    0.0000 C   0  0
   36.5880   -9.0520    0.0000 C   0  0
   36.5880   -8.2270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/14:0)

> <Source_Id>
HMDB09250

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15923

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.2910   -3.6440    0.0000 C   0  0
   33.2910   -2.8190    0.0000 C   0  0  1  0  0  0
   32.5770   -2.4070    0.0000 C   0  0
   32.5770   -4.0570    0.0000 O   0  0
   31.8620   -2.8190    0.0000 O   0  0
   34.0060   -2.4070    0.0000 O   0  0
   32.5770   -4.8820    0.0000 P   0  0
   33.4020   -4.8820    0.0000 O   0  0
   31.7520   -4.8820    0.0000 O   0  0
   32.5770   -5.7070    0.0000 O   0  0
   31.8620   -6.1190    0.0000 C   0  0
   31.8620   -6.9440    0.0000 C   0  0
   31.1480   -7.3570    0.0000 N   0  0
   26.1460   -7.7690    0.0000 C   0  0
   25.4320   -7.3570    0.0000 C   0  0
   25.4320   -6.5320    0.0000 C   0  0
   24.7180   -6.1190    0.0000 C   0  0
   24.7180   -5.2940    0.0000 C   0  0
   24.0030   -4.8820    0.0000 C   0  0
   24.0030   -4.0570    0.0000 C   0  0
   23.2890   -3.6440    0.0000 C   0  0
   23.2890   -2.8190    0.0000 C   0  0
   24.0030   -2.4070    0.0000 C   0  0
   24.7180   -2.8190    0.0000 C   0  0
   25.4320   -2.4070    0.0000 C   0  0
   26.1460   -2.8190    0.0000 C   0  0
   26.8610   -2.4070    0.0000 C   0  0
   27.5750   -2.8190    0.0000 C   0  0
   28.2900   -2.4070    0.0000 C   0  0
   29.0040   -2.8190    0.0000 C   0  0
   29.7190   -2.4070    0.0000 C   0  0
   30.4330   -2.8190    0.0000 C   0  0
   31.1480   -2.4070    0.0000 C   0  0
   31.1480   -1.5820    0.0000 O   0  0
   39.7210    0.0680    0.0000 C   0  0
   40.4360   -0.3440    0.0000 C   0  0
   40.4360   -1.1690    0.0000 C   0  0
   41.1500   -1.5820    0.0000 C   0  0
   41.1500   -2.4070    0.0000 C   0  0
   40.4360   -2.8190    0.0000 C   0  0
   39.7210   -2.4070    0.0000 C   0  0
   39.0070   -2.8190    0.0000 C   0  0
   38.2920   -2.4070    0.0000 C   0  0
   37.5780   -2.8190    0.0000 C   0  0
   36.8640   -2.4070    0.0000 C   0  0
   36.1490   -2.8190    0.0000 C   0  0
   35.4350   -2.4070    0.0000 C   0  0
   34.7200   -2.8190    0.0000 C   0  0
   34.7200   -3.6440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/14:1(9Z))

> <Source_Id>
HMDB09251

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15924

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   33.0250   -3.6350    0.0000 C   0  0
   33.0250   -2.8100    0.0000 C   0  0  1  0  0  0
   32.3100   -2.3970    0.0000 C   0  0
   32.3100   -4.0470    0.0000 O   0  0
   31.5960   -2.8100    0.0000 O   0  0
   33.7390   -2.3970    0.0000 O   0  0
   32.3100   -4.8720    0.0000 P   0  0
   33.1360   -4.8720    0.0000 O   0  0
   31.4860   -4.8720    0.0000 O   0  0
   32.3100   -5.6970    0.0000 O   0  0
   31.5960   -6.1100    0.0000 C   0  0
   31.5960   -6.9350    0.0000 C   0  0
   30.8820   -7.3470    0.0000 N   0  0
   25.8800   -7.7600    0.0000 C   0  0
   25.1660   -7.3470    0.0000 C   0  0
   25.1660   -6.5220    0.0000 C   0  0
   24.4510   -6.1100    0.0000 C   0  0
   24.4510   -5.2850    0.0000 C   0  0
   23.7370   -4.8720    0.0000 C   0  0
   23.7370   -4.0470    0.0000 C   0  0
   23.0220   -3.6350    0.0000 C   0  0
   23.0220   -2.8100    0.0000 C   0  0
   23.7370   -2.3970    0.0000 C   0  0
   24.4510   -2.8100    0.0000 C   0  0
   25.1660   -2.3970    0.0000 C   0  0
   25.8800   -2.8100    0.0000 C   0  0
   26.5950   -2.3970    0.0000 C   0  0
   27.3090   -2.8100    0.0000 C   0  0
   28.0240   -2.3970    0.0000 C   0  0
   28.7380   -2.8100    0.0000 C   0  0
   29.4530   -2.3970    0.0000 C   0  0
   30.1670   -2.8100    0.0000 C   0  0
   30.8820   -2.3970    0.0000 C   0  0
   30.8820   -1.5720    0.0000 O   0  0
   44.4560   -2.8100    0.0000 C   0  0
   43.7420   -2.3970    0.0000 C   0  0
   43.0280   -2.8100    0.0000 C   0  0
   42.3130   -2.3970    0.0000 C   0  0
   41.5990   -2.8100    0.0000 C   0  0
   40.8840   -2.3970    0.0000 C   0  0
   40.1700   -2.8100    0.0000 C   0  0
   39.4550   -2.3970    0.0000 C   0  0
   38.7410   -2.8100    0.0000 C   0  0
   38.0260   -2.3970    0.0000 C   0  0
   37.3120   -2.8100    0.0000 C   0  0
   36.5970   -2.3970    0.0000 C   0  0
   35.8830   -2.8100    0.0000 C   0  0
   35.1680   -2.3970    0.0000 C   0  0
   34.4540   -2.8100    0.0000 C   0  0
   34.4540   -3.6350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/15:0)

> <Source_Id>
HMDB09252

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15925

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.5100   -8.1420    0.0000 C   0  0
   34.5100   -8.9670    0.0000 C   0  0  1  0  0  0
   33.7960   -9.3800    0.0000 C   0  0
   35.2250   -7.7300    0.0000 O   0  0
   33.0820   -8.9670    0.0000 O   0  0
   35.2250   -9.3800    0.0000 O   0  0
   35.2250   -6.9050    0.0000 P   0  0
   34.4000   -6.9050    0.0000 O   0  0
   36.0500   -6.9050    0.0000 O   0  0
   35.2250   -6.0800    0.0000 O   0  0
   35.9390   -5.6670    0.0000 C   0  0
   35.9390   -4.8420    0.0000 C   0  0
   36.6540   -4.4300    0.0000 N   0  0
   30.9380  -10.2050    0.0000 C   0  0
   30.2240  -10.6170    0.0000 C   0  0
   29.5090  -10.2050    0.0000 C   0  0
   28.7950  -10.6170    0.0000 C   0  0
   28.0800  -10.2050    0.0000 C   0  0
   27.3660  -10.6170    0.0000 C   0  0
   26.6510  -10.2050    0.0000 C   0  0
   25.9370  -10.6170    0.0000 C   0  0
   25.2220  -10.2050    0.0000 C   0  0
   25.2220   -9.3800    0.0000 C   0  0
   25.9370   -8.9670    0.0000 C   0  0
   26.6510   -9.3800    0.0000 C   0  0
   27.3660   -8.9670    0.0000 C   0  0
   28.0800   -9.3800    0.0000 C   0  0
   28.7950   -8.9670    0.0000 C   0  0
   29.5090   -9.3800    0.0000 C   0  0
   30.2240   -8.9670    0.0000 C   0  0
   30.9380   -9.3800    0.0000 C   0  0
   31.6530   -8.9670    0.0000 C   0  0
   32.3670   -9.3800    0.0000 C   0  0
   32.3670  -10.2050    0.0000 O   0  0
   46.6560   -9.3800    0.0000 C   0  0
   45.9420   -8.9670    0.0000 C   0  0
   45.2280   -9.3800    0.0000 C   0  0
   44.5130   -8.9670    0.0000 C   0  0
   43.7990   -9.3800    0.0000 C   0  0
   43.0840   -8.9670    0.0000 C   0  0
   42.3700   -9.3800    0.0000 C   0  0
   41.6550   -8.9670    0.0000 C   0  0
   40.9410   -9.3800    0.0000 C   0  0
   40.2260   -8.9670    0.0000 C   0  0
   39.5120   -9.3800    0.0000 C   0  0
   38.7970   -8.9670    0.0000 C   0  0
   38.0830   -9.3800    0.0000 C   0  0
   37.3680   -8.9670    0.0000 C   0  0
   36.6540   -9.3800    0.0000 C   0  0
   35.9390   -8.9670    0.0000 C   0  0
   35.9390   -8.1420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/16:0)

> <Source_Id>
HMDB09253

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15926

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   33.1970   -3.3780    0.0000 C   0  0
   33.1970   -2.5530    0.0000 C   0  0  1  0  0  0
   32.4830   -2.1410    0.0000 C   0  0
   32.4830   -3.7910    0.0000 O   0  0
   31.7680   -2.5530    0.0000 O   0  0
   33.9120   -2.1410    0.0000 O   0  0
   32.4830   -4.6160    0.0000 P   0  0
   33.3080   -4.6160    0.0000 O   0  0
   31.6580   -4.6160    0.0000 O   0  0
   32.4830   -5.4410    0.0000 O   0  0
   31.7680   -5.8530    0.0000 C   0  0
   31.7680   -6.6780    0.0000 C   0  0
   31.0540   -7.0910    0.0000 N   0  0
   26.0520   -7.5030    0.0000 C   0  0
   25.3380   -7.0910    0.0000 C   0  0
   25.3380   -6.2660    0.0000 C   0  0
   24.6240   -5.8530    0.0000 C   0  0
   24.6240   -5.0280    0.0000 C   0  0
   23.9090   -4.6160    0.0000 C   0  0
   23.9090   -3.7910    0.0000 C   0  0
   23.1950   -3.3780    0.0000 C   0  0
   23.1950   -2.5530    0.0000 C   0  0
   23.9090   -2.1410    0.0000 C   0  0
   24.6240   -2.5530    0.0000 C   0  0
   25.3380   -2.1410    0.0000 C   0  0
   26.0520   -2.5530    0.0000 C   0  0
   26.7670   -2.1410    0.0000 C   0  0
   27.4820   -2.5530    0.0000 C   0  0
   28.1960   -2.1410    0.0000 C   0  0
   28.9100   -2.5530    0.0000 C   0  0
   29.6250   -2.1410    0.0000 C   0  0
   30.3390   -2.5530    0.0000 C   0  0
   31.0540   -2.1410    0.0000 C   0  0
   31.0540   -1.3160    0.0000 O   0  0
   38.9130    1.5720    0.0000 C   0  0
   39.6280    1.1590    0.0000 C   0  0
   39.6280    0.3340    0.0000 C   0  0
   40.3420   -0.0780    0.0000 C   0  0
   40.3420   -0.9030    0.0000 C   0  0
   41.0560   -1.3160    0.0000 C   0  0
   41.0560   -2.1410    0.0000 C   0  0
   40.3420   -2.5530    0.0000 C   0  0
   39.6280   -2.1410    0.0000 C   0  0
   38.9130   -2.5530    0.0000 C   0  0
   38.1980   -2.1410    0.0000 C   0  0
   37.4840   -2.5530    0.0000 C   0  0
   36.7700   -2.1410    0.0000 C   0  0
   36.0550   -2.5530    0.0000 C   0  0
   35.3410   -2.1410    0.0000 C   0  0
   34.6260   -2.5530    0.0000 C   0  0
   34.6260   -3.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB09254

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15927

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.6390   -8.4270    0.0000 C   0  0
   34.6390   -9.2520    0.0000 C   0  0  1  0  0  0
   33.9250   -9.6650    0.0000 C   0  0
   35.3540   -8.0150    0.0000 O   0  0
   33.2100   -9.2520    0.0000 O   0  0
   35.3540   -9.6650    0.0000 O   0  0
   35.3540   -7.1900    0.0000 P   0  0
   34.5290   -7.1900    0.0000 O   0  0
   36.1790   -7.1900    0.0000 O   0  0
   35.3540   -6.3650    0.0000 O   0  0
   36.0680   -5.9520    0.0000 C   0  0
   36.0680   -5.1270    0.0000 C   0  0
   36.7830   -4.7150    0.0000 N   0  0
   31.0670  -10.4900    0.0000 C   0  0
   30.3520  -10.9020    0.0000 C   0  0
   29.6380  -10.4900    0.0000 C   0  0
   28.9240  -10.9020    0.0000 C   0  0
   28.2090  -10.4900    0.0000 C   0  0
   27.4950  -10.9020    0.0000 C   0  0
   26.7800  -10.4900    0.0000 C   0  0
   26.0660  -10.9020    0.0000 C   0  0
   25.3510  -10.4900    0.0000 C   0  0
   25.3510   -9.6650    0.0000 C   0  0
   26.0660   -9.2520    0.0000 C   0  0
   26.7800   -9.6650    0.0000 C   0  0
   27.4950   -9.2520    0.0000 C   0  0
   28.2090   -9.6650    0.0000 C   0  0
   28.9240   -9.2520    0.0000 C   0  0
   29.6380   -9.6650    0.0000 C   0  0
   30.3520   -9.2520    0.0000 C   0  0
   31.0670   -9.6650    0.0000 C   0  0
   31.7820   -9.2520    0.0000 C   0  0
   32.4960   -9.6650    0.0000 C   0  0
   32.4960  -10.4900    0.0000 O   0  0
   48.2140   -9.6650    0.0000 C   0  0
   47.5000   -9.2520    0.0000 C   0  0
   46.7850   -9.6650    0.0000 C   0  0
   46.0710   -9.2520    0.0000 C   0  0
   45.3560   -9.6650    0.0000 C   0  0
   44.6420   -9.2520    0.0000 C   0  0
   43.9280   -9.6650    0.0000 C   0  0
   43.2130   -9.2520    0.0000 C   0  0
   42.4980   -9.6650    0.0000 C   0  0
   41.7840   -9.2520    0.0000 C   0  0
   41.0700   -9.6650    0.0000 C   0  0
   40.3550   -9.2520    0.0000 C   0  0
   39.6410   -9.6650    0.0000 C   0  0
   38.9260   -9.2520    0.0000 C   0  0
   38.2120   -9.6650    0.0000 C   0  0
   37.4970   -9.2520    0.0000 C   0  0
   36.7830   -9.6650    0.0000 C   0  0
   36.0680   -9.2520    0.0000 C   0  0
   36.0680   -8.4270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:0)

> <Source_Id>
HMDB09255

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15928

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.3550   -3.1190    0.0000 C   0  0
   33.3550   -2.2940    0.0000 C   0  0  1  0  0  0
   32.6410   -1.8810    0.0000 C   0  0
   32.6410   -3.5310    0.0000 O   0  0
   31.9260   -2.2940    0.0000 O   0  0
   34.0700   -1.8810    0.0000 O   0  0
   32.6410   -4.3560    0.0000 P   0  0
   33.4660   -4.3560    0.0000 O   0  0
   31.8160   -4.3560    0.0000 O   0  0
   32.6410   -5.1810    0.0000 O   0  0
   31.9260   -5.5940    0.0000 C   0  0
   31.9260   -6.4190    0.0000 C   0  0
   31.2120   -6.8310    0.0000 N   0  0
   26.2100   -7.2440    0.0000 C   0  0
   25.4960   -6.8310    0.0000 C   0  0
   25.4960   -6.0060    0.0000 C   0  0
   24.7820   -5.5940    0.0000 C   0  0
   24.7820   -4.7690    0.0000 C   0  0
   24.0670   -4.3560    0.0000 C   0  0
   24.0670   -3.5310    0.0000 C   0  0
   23.3530   -3.1190    0.0000 C   0  0
   23.3530   -2.2940    0.0000 C   0  0
   24.0670   -1.8810    0.0000 C   0  0
   24.7820   -2.2940    0.0000 C   0  0
   25.4960   -1.8810    0.0000 C   0  0
   26.2100   -2.2940    0.0000 C   0  0
   26.9250   -1.8810    0.0000 C   0  0
   27.6400   -2.2940    0.0000 C   0  0
   28.3540   -1.8810    0.0000 C   0  0
   29.0680   -2.2940    0.0000 C   0  0
   29.7830   -1.8810    0.0000 C   0  0
   30.4970   -2.2940    0.0000 C   0  0
   31.2120   -1.8810    0.0000 C   0  0
   31.2120   -1.0560    0.0000 O   0  0
   40.5000    1.8310    0.0000 C   0  0
   41.2140    1.4190    0.0000 C   0  0
   41.2140    0.5940    0.0000 C   0  0
   41.9290    0.1810    0.0000 C   0  0
   41.9290   -0.6440    0.0000 C   0  0
   42.6430   -1.0560    0.0000 C   0  0
   42.6430   -1.8810    0.0000 C   0  0
   41.9290   -2.2940    0.0000 C   0  0
   41.2140   -1.8810    0.0000 C   0  0
   40.5000   -2.2940    0.0000 C   0  0
   39.7860   -1.8810    0.0000 C   0  0
   39.0710   -2.2940    0.0000 C   0  0
   38.3560   -1.8810    0.0000 C   0  0
   37.6420   -2.2940    0.0000 C   0  0
   36.9280   -1.8810    0.0000 C   0  0
   36.2130   -2.2940    0.0000 C   0  0
   35.4990   -1.8810    0.0000 C   0  0
   34.7840   -2.2940    0.0000 C   0  0
   34.7840   -3.1190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB09256

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15929

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.0120   -3.1050    0.0000 C   0  0
   33.0120   -2.2800    0.0000 C   0  0  1  0  0  0
   32.2970   -1.8680    0.0000 C   0  0
   32.2970   -3.5180    0.0000 O   0  0
   31.5820   -2.2800    0.0000 O   0  0
   33.7260   -1.8680    0.0000 O   0  0
   32.2970   -4.3430    0.0000 P   0  0
   33.1220   -4.3430    0.0000 O   0  0
   31.4720   -4.3430    0.0000 O   0  0
   32.2970   -5.1680    0.0000 O   0  0
   31.5820   -5.5800    0.0000 C   0  0
   31.5820   -6.4050    0.0000 C   0  0
   30.8680   -6.8180    0.0000 N   0  0
   25.8670   -7.2300    0.0000 C   0  0
   25.1520   -6.8180    0.0000 C   0  0
   25.1520   -5.9930    0.0000 C   0  0
   24.4380   -5.5800    0.0000 C   0  0
   24.4380   -4.7550    0.0000 C   0  0
   23.7230   -4.3430    0.0000 C   0  0
   23.7230   -3.5180    0.0000 C   0  0
   23.0090   -3.1050    0.0000 C   0  0
   23.0090   -2.2800    0.0000 C   0  0
   23.7230   -1.8680    0.0000 C   0  0
   24.4380   -2.2800    0.0000 C   0  0
   25.1520   -1.8680    0.0000 C   0  0
   25.8670   -2.2800    0.0000 C   0  0
   26.5810   -1.8680    0.0000 C   0  0
   27.2960   -2.2800    0.0000 C   0  0
   28.0100   -1.8680    0.0000 C   0  0
   28.7250   -2.2800    0.0000 C   0  0
   29.4390   -1.8680    0.0000 C   0  0
   30.1540   -2.2800    0.0000 C   0  0
   30.8680   -1.8680    0.0000 C   0  0
   30.8680   -1.0430    0.0000 O   0  0
   38.0130    3.0820    0.0000 C   0  0
   38.7270    2.6700    0.0000 C   0  0
   38.7270    1.8450    0.0000 C   0  0
   39.4420    1.4320    0.0000 C   0  0
   39.4420    0.6070    0.0000 C   0  0
   40.1560    0.1950    0.0000 C   0  0
   40.1560   -0.6300    0.0000 C   0  0
   40.8710   -1.0430    0.0000 C   0  0
   40.8710   -1.8680    0.0000 C   0  0
   40.1560   -2.2800    0.0000 C   0  0
   39.4420   -1.8680    0.0000 C   0  0
   38.7270   -2.2800    0.0000 C   0  0
   38.0130   -1.8680    0.0000 C   0  0
   37.2980   -2.2800    0.0000 C   0  0
   36.5840   -1.8680    0.0000 C   0  0
   35.8690   -2.2800    0.0000 C   0  0
   35.1550   -1.8680    0.0000 C   0  0
   34.4400   -2.2800    0.0000 C   0  0
   34.4400   -3.1050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB09257

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
15930

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.1720   -3.1720    0.0000 C   0  0
   33.1720   -2.3470    0.0000 C   0  0  1  0  0  0
   32.4570   -1.9340    0.0000 C   0  0
   32.4570   -3.5840    0.0000 O   0  0
   31.7430   -2.3470    0.0000 O   0  0
   33.8860   -1.9340    0.0000 O   0  0
   32.4570   -4.4090    0.0000 P   0  0
   33.2820   -4.4090    0.0000 O   0  0
   31.6320   -4.4090    0.0000 O   0  0
   32.4570   -5.2340    0.0000 O   0  0
   31.7430   -5.6470    0.0000 C   0  0
   31.7430   -6.4720    0.0000 C   0  0
   31.0280   -6.8840    0.0000 N   0  0
   26.0270   -7.2970    0.0000 C   0  0
   25.3130   -6.8840    0.0000 C   0  0
   25.3130   -6.0590    0.0000 C   0  0
   24.5980   -5.6470    0.0000 C   0  0
   24.5980   -4.8220    0.0000 C   0  0
   23.8840   -4.4090    0.0000 C   0  0
   23.8840   -3.5840    0.0000 C   0  0
   23.1690   -3.1720    0.0000 C   0  0
   23.1690   -2.3470    0.0000 C   0  0
   23.8840   -1.9340    0.0000 C   0  0
   24.5980   -2.3470    0.0000 C   0  0
   25.3130   -1.9340    0.0000 C   0  0
   26.0270   -2.3470    0.0000 C   0  0
   26.7420   -1.9340    0.0000 C   0  0
   27.4560   -2.3470    0.0000 C   0  0
   28.1710   -1.9340    0.0000 C   0  0
   28.8850   -2.3470    0.0000 C   0  0
   29.6000   -1.9340    0.0000 C   0  0
   30.3140   -2.3470    0.0000 C   0  0
   31.0280   -1.9340    0.0000 C   0  0
   31.0280   -1.1090    0.0000 O   0  0
   38.1730    0.5410    0.0000 C   0  0
   38.8880    0.1280    0.0000 C   0  0
   39.6020    0.5410    0.0000 C   0  0
   40.3170    0.1280    0.0000 C   0  0
   41.0310    0.5410    0.0000 C   0  0
   41.7460    0.1280    0.0000 C   0  0
   41.7460   -0.6970    0.0000 C   0  0
   41.0310   -1.1090    0.0000 C   0  0
   41.0310   -1.9340    0.0000 C   0  0
   40.3170   -2.3470    0.0000 C   0  0
   39.6020   -1.9340    0.0000 C   0  0
   38.8880   -2.3470    0.0000 C   0  0
   38.1730   -1.9340    0.0000 C   0  0
   37.4590   -2.3470    0.0000 C   0  0
   36.7440   -1.9340    0.0000 C   0  0
   36.0300   -2.3470    0.0000 C   0  0
   35.3150   -1.9340    0.0000 C   0  0
   34.6010   -2.3470    0.0000 C   0  0
   34.6010   -3.1720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09258

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15931

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.5740   -7.3920    0.0000 C   0  0
   34.5740   -8.2170    0.0000 C   0  0  1  0  0  0
   33.8590   -8.6290    0.0000 C   0  0
   35.2880   -6.9790    0.0000 O   0  0
   33.1450   -8.2170    0.0000 O   0  0
   35.2880   -8.6290    0.0000 O   0  0
   35.2880   -6.1540    0.0000 P   0  0
   34.4630   -6.1540    0.0000 O   0  0
   36.1130   -6.1540    0.0000 O   0  0
   35.2880   -5.3290    0.0000 O   0  0
   36.0030   -4.9170    0.0000 C   0  0
   36.0030   -4.0920    0.0000 C   0  0
   36.7170   -3.6790    0.0000 N   0  0
   31.0020   -9.4540    0.0000 C   0  0
   30.2870   -9.8670    0.0000 C   0  0
   29.5730   -9.4540    0.0000 C   0  0
   28.8580   -9.8670    0.0000 C   0  0
   28.1440   -9.4540    0.0000 C   0  0
   27.4290   -9.8670    0.0000 C   0  0
   26.7150   -9.4540    0.0000 C   0  0
   26.0000   -9.8670    0.0000 C   0  0
   25.2860   -9.4540    0.0000 C   0  0
   25.2860   -8.6290    0.0000 C   0  0
   26.0000   -8.2170    0.0000 C   0  0
   26.7150   -8.6290    0.0000 C   0  0
   27.4290   -8.2170    0.0000 C   0  0
   28.1440   -8.6290    0.0000 C   0  0
   28.8580   -8.2170    0.0000 C   0  0
   29.5730   -8.6290    0.0000 C   0  0
   30.2870   -8.2170    0.0000 C   0  0
   31.0020   -8.6290    0.0000 C   0  0
   31.7160   -8.2170    0.0000 C   0  0
   32.4310   -8.6290    0.0000 C   0  0
   32.4310   -9.4540    0.0000 O   0  0
   37.4320   -7.3920    0.0000 C   0  0
   38.1460   -6.9790    0.0000 C   0  0
   38.1460   -6.1540    0.0000 C   0  0
   38.8610   -5.7420    0.0000 C   0  0
   38.8610   -4.9170    0.0000 C   0  0
   39.5750   -4.5040    0.0000 C   0  0
   40.2900   -4.9170    0.0000 C   0  0
   40.2900   -5.7420    0.0000 C   0  0
   41.0040   -6.1540    0.0000 C   0  0
   41.0040   -6.9790    0.0000 C   0  0
   40.2900   -7.3920    0.0000 C   0  0
   40.2900   -8.2170    0.0000 C   0  0
   39.5750   -8.6290    0.0000 C   0  0
   38.8610   -8.2170    0.0000 C   0  0
   38.1460   -8.6290    0.0000 C   0  0
   37.4320   -8.2170    0.0000 C   0  0
   36.7170   -8.6290    0.0000 C   0  0
   36.0030   -8.2170    0.0000 C   0  0
   36.0030   -7.3920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09259

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15932

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.1720   -3.0730    0.0000 C   0  0
   33.1720   -2.2480    0.0000 C   0  0  1  0  0  0
   32.4570   -1.8360    0.0000 C   0  0
   32.4570   -3.4860    0.0000 O   0  0
   31.7430   -2.2480    0.0000 O   0  0
   33.8860   -1.8360    0.0000 O   0  0
   32.4570   -4.3110    0.0000 P   0  0
   33.2820   -4.3110    0.0000 O   0  0
   31.6320   -4.3110    0.0000 O   0  0
   32.4570   -5.1360    0.0000 O   0  0
   31.7430   -5.5480    0.0000 C   0  0
   31.7430   -6.3730    0.0000 C   0  0
   31.0280   -6.7860    0.0000 N   0  0
   26.0270   -7.1980    0.0000 C   0  0
   25.3130   -6.7860    0.0000 C   0  0
   25.3130   -5.9610    0.0000 C   0  0
   24.5980   -5.5480    0.0000 C   0  0
   24.5980   -4.7230    0.0000 C   0  0
   23.8840   -4.3110    0.0000 C   0  0
   23.8840   -3.4860    0.0000 C   0  0
   23.1690   -3.0730    0.0000 C   0  0
   23.1690   -2.2480    0.0000 C   0  0
   23.8840   -1.8360    0.0000 C   0  0
   24.5980   -2.2480    0.0000 C   0  0
   25.3130   -1.8360    0.0000 C   0  0
   26.0270   -2.2480    0.0000 C   0  0
   26.7420   -1.8360    0.0000 C   0  0
   27.4560   -2.2480    0.0000 C   0  0
   28.1710   -1.8360    0.0000 C   0  0
   28.8850   -2.2480    0.0000 C   0  0
   29.6000   -1.8360    0.0000 C   0  0
   30.3140   -2.2480    0.0000 C   0  0
   31.0280   -1.8360    0.0000 C   0  0
   31.0280   -1.0110    0.0000 O   0  0
   38.8880    1.8770    0.0000 C   0  0
   39.6020    1.4640    0.0000 C   0  0
   40.3170    1.8770    0.0000 C   0  0
   41.0310    1.4640    0.0000 C   0  0
   41.0310    0.6390    0.0000 C   0  0
   41.7460    0.2270    0.0000 C   0  0
   41.7460   -0.5980    0.0000 C   0  0
   41.0310   -1.0110    0.0000 C   0  0
   41.0310   -1.8360    0.0000 C   0  0
   40.3170   -2.2480    0.0000 C   0  0
   39.6020   -1.8360    0.0000 C   0  0
   38.8880   -2.2480    0.0000 C   0  0
   38.1730   -1.8360    0.0000 C   0  0
   37.4590   -2.2480    0.0000 C   0  0
   36.7440   -1.8360    0.0000 C   0  0
   36.0300   -2.2480    0.0000 C   0  0
   35.3150   -1.8360    0.0000 C   0  0
   34.6010   -2.2480    0.0000 C   0  0
   34.6010   -3.0730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09260

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15933

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.5740   -7.2780    0.0000 C   0  0
   34.5740   -8.1030    0.0000 C   0  0  1  0  0  0
   33.8590   -8.5160    0.0000 C   0  0
   35.2880   -6.8660    0.0000 O   0  0
   33.1450   -8.1030    0.0000 O   0  0
   35.2880   -8.5160    0.0000 O   0  0
   35.2880   -6.0410    0.0000 P   0  0
   34.4630   -6.0410    0.0000 O   0  0
   36.1130   -6.0410    0.0000 O   0  0
   35.2880   -5.2160    0.0000 O   0  0
   36.0030   -4.8030    0.0000 C   0  0
   36.0030   -3.9780    0.0000 C   0  0
   36.7170   -3.5660    0.0000 N   0  0
   31.0020   -9.3410    0.0000 C   0  0
   30.2870   -9.7530    0.0000 C   0  0
   29.5730   -9.3410    0.0000 C   0  0
   28.8580   -9.7530    0.0000 C   0  0
   28.1440   -9.3410    0.0000 C   0  0
   27.4290   -9.7530    0.0000 C   0  0
   26.7150   -9.3410    0.0000 C   0  0
   26.0000   -9.7530    0.0000 C   0  0
   25.2860   -9.3410    0.0000 C   0  0
   25.2860   -8.5160    0.0000 C   0  0
   26.0000   -8.1030    0.0000 C   0  0
   26.7150   -8.5160    0.0000 C   0  0
   27.4290   -8.1030    0.0000 C   0  0
   28.1440   -8.5160    0.0000 C   0  0
   28.8580   -8.1030    0.0000 C   0  0
   29.5730   -8.5160    0.0000 C   0  0
   30.2870   -8.1030    0.0000 C   0  0
   31.0020   -8.5160    0.0000 C   0  0
   31.7160   -8.1030    0.0000 C   0  0
   32.4310   -8.5160    0.0000 C   0  0
   32.4310   -9.3410    0.0000 O   0  0
   36.7170   -6.0410    0.0000 C   0  0
   37.4320   -5.6280    0.0000 C   0  0
   37.4320   -4.8030    0.0000 C   0  0
   38.1460   -4.3910    0.0000 C   0  0
   38.8610   -4.8030    0.0000 C   0  0
   39.5750   -4.3910    0.0000 C   0  0
   40.2900   -4.8030    0.0000 C   0  0
   40.2900   -5.6280    0.0000 C   0  0
   41.0040   -6.0410    0.0000 C   0  0
   41.0040   -6.8660    0.0000 C   0  0
   40.2900   -7.2780    0.0000 C   0  0
   40.2900   -8.1030    0.0000 C   0  0
   39.5750   -8.5160    0.0000 C   0  0
   38.8610   -8.1030    0.0000 C   0  0
   38.1460   -8.5160    0.0000 C   0  0
   37.4320   -8.1030    0.0000 C   0  0
   36.7170   -8.5160    0.0000 C   0  0
   36.0030   -8.1030    0.0000 C   0  0
   36.0030   -7.2780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09261

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15934

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.7520   -8.7170    0.0000 C   0  0
   34.7520   -9.5420    0.0000 C   0  0  1  0  0  0
   34.0380   -9.9550    0.0000 C   0  0
   35.4670   -8.3050    0.0000 O   0  0
   33.3230   -9.5420    0.0000 O   0  0
   35.4670   -9.9550    0.0000 O   0  0
   35.4670   -7.4800    0.0000 P   0  0
   34.6420   -7.4800    0.0000 O   0  0
   36.2920   -7.4800    0.0000 O   0  0
   35.4670   -6.6550    0.0000 O   0  0
   36.1810   -6.2420    0.0000 C   0  0
   36.1810   -5.4170    0.0000 C   0  0
   36.8960   -5.0050    0.0000 N   0  0
   31.1800  -10.7800    0.0000 C   0  0
   30.4650  -11.1920    0.0000 C   0  0
   29.7510  -10.7800    0.0000 C   0  0
   29.0360  -11.1920    0.0000 C   0  0
   28.3220  -10.7800    0.0000 C   0  0
   27.6080  -11.1920    0.0000 C   0  0
   26.8930  -10.7800    0.0000 C   0  0
   26.1790  -11.1920    0.0000 C   0  0
   25.4640  -10.7800    0.0000 C   0  0
   25.4640   -9.9550    0.0000 C   0  0
   26.1790   -9.5420    0.0000 C   0  0
   26.8930   -9.9550    0.0000 C   0  0
   27.6080   -9.5420    0.0000 C   0  0
   28.3220   -9.9550    0.0000 C   0  0
   29.0360   -9.5420    0.0000 C   0  0
   29.7510   -9.9550    0.0000 C   0  0
   30.4650   -9.5420    0.0000 C   0  0
   31.1800   -9.9550    0.0000 C   0  0
   31.8940   -9.5420    0.0000 C   0  0
   32.6090   -9.9550    0.0000 C   0  0
   32.6090  -10.7800    0.0000 O   0  0
   49.7560   -9.9550    0.0000 C   0  0
   49.0420   -9.5420    0.0000 C   0  0
   48.3270   -9.9550    0.0000 C   0  0
   47.6130   -9.5420    0.0000 C   0  0
   46.8980   -9.9550    0.0000 C   0  0
   46.1840   -9.5420    0.0000 C   0  0
   45.4690   -9.9550    0.0000 C   0  0
   44.7550   -9.5420    0.0000 C   0  0
   44.0400   -9.9550    0.0000 C   0  0
   43.3260   -9.5420    0.0000 C   0  0
   42.6110   -9.9550    0.0000 C   0  0
   41.8970   -9.5420    0.0000 C   0  0
   41.1820   -9.9550    0.0000 C   0  0
   40.4680   -9.5420    0.0000 C   0  0
   39.7540   -9.9550    0.0000 C   0  0
   39.0390   -9.5420    0.0000 C   0  0
   38.3250   -9.9550    0.0000 C   0  0
   37.6100   -9.5420    0.0000 C   0  0
   36.8960   -9.9550    0.0000 C   0  0
   36.1810   -9.5420    0.0000 C   0  0
   36.1810   -8.7170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:0)

> <Source_Id>
HMDB09262

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15935

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.1640   -2.8400    0.0000 C   0  0
   33.1640   -2.0140    0.0000 C   0  0  1  0  0  0
   32.4490   -1.6020    0.0000 C   0  0
   32.4490   -3.2520    0.0000 O   0  0
   31.7350   -2.0140    0.0000 O   0  0
   33.8780   -1.6020    0.0000 O   0  0
   32.4490   -4.0770    0.0000 P   0  0
   33.2740   -4.0770    0.0000 O   0  0
   31.6240   -4.0770    0.0000 O   0  0
   32.4490   -4.9020    0.0000 O   0  0
   31.7350   -5.3140    0.0000 C   0  0
   31.7350   -6.1400    0.0000 C   0  0
   31.0200   -6.5520    0.0000 N   0  0
   26.0190   -6.9640    0.0000 C   0  0
   25.3040   -6.5520    0.0000 C   0  0
   25.3040   -5.7270    0.0000 C   0  0
   24.5900   -5.3140    0.0000 C   0  0
   24.5900   -4.4900    0.0000 C   0  0
   23.8760   -4.0770    0.0000 C   0  0
   23.8760   -3.2520    0.0000 C   0  0
   23.1610   -2.8400    0.0000 C   0  0
   23.1610   -2.0140    0.0000 C   0  0
   23.8760   -1.6020    0.0000 C   0  0
   24.5900   -2.0140    0.0000 C   0  0
   25.3040   -1.6020    0.0000 C   0  0
   26.0190   -2.0140    0.0000 C   0  0
   26.7330   -1.6020    0.0000 C   0  0
   27.4480   -2.0140    0.0000 C   0  0
   28.1620   -1.6020    0.0000 C   0  0
   28.8770   -2.0140    0.0000 C   0  0
   29.5910   -1.6020    0.0000 C   0  0
   30.3060   -2.0140    0.0000 C   0  0
   31.0200   -1.6020    0.0000 C   0  0
   31.0200   -0.7770    0.0000 O   0  0
   39.5940    3.3480    0.0000 C   0  0
   40.3080    2.9360    0.0000 C   0  0
   40.3080    2.1100    0.0000 C   0  0
   41.0230    1.6980    0.0000 C   0  0
   41.0230    0.8730    0.0000 C   0  0
   41.7370    0.4600    0.0000 C   0  0
   41.7370   -0.3640    0.0000 C   0  0
   42.4520   -0.7770    0.0000 C   0  0
   42.4520   -1.6020    0.0000 C   0  0
   41.7370   -2.0140    0.0000 C   0  0
   41.0230   -1.6020    0.0000 C   0  0
   40.3080   -2.0140    0.0000 C   0  0
   39.5940   -1.6020    0.0000 C   0  0
   38.8790   -2.0140    0.0000 C   0  0
   38.1650   -1.6020    0.0000 C   0  0
   37.4500   -2.0140    0.0000 C   0  0
   36.7360   -1.6020    0.0000 C   0  0
   36.0220   -2.0140    0.0000 C   0  0
   35.3070   -1.6020    0.0000 C   0  0
   34.5930   -2.0140    0.0000 C   0  0
   34.5930   -2.8400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:1(11Z))

> <Source_Id>
HMDB09263

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
15936

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.3180   -2.9030    0.0000 C   0  0
   33.3180   -2.0780    0.0000 C   0  0  1  0  0  0
   32.6040   -1.6660    0.0000 C   0  0
   32.6040   -3.3160    0.0000 O   0  0
   31.8890   -2.0780    0.0000 O   0  0
   34.0330   -1.6660    0.0000 O   0  0
   32.6040   -4.1410    0.0000 P   0  0
   33.4290   -4.1410    0.0000 O   0  0
   31.7790   -4.1410    0.0000 O   0  0
   32.6040   -4.9660    0.0000 O   0  0
   31.8890   -5.3780    0.0000 C   0  0
   31.8890   -6.2030    0.0000 C   0  0
   31.1750   -6.6160    0.0000 N   0  0
   26.1740   -7.0280    0.0000 C   0  0
   25.4590   -6.6160    0.0000 C   0  0
   25.4590   -5.7910    0.0000 C   0  0
   24.7450   -5.3780    0.0000 C   0  0
   24.7450   -4.5530    0.0000 C   0  0
   24.0300   -4.1410    0.0000 C   0  0
   24.0300   -3.3160    0.0000 C   0  0
   23.3160   -2.9030    0.0000 C   0  0
   23.3160   -2.0780    0.0000 C   0  0
   24.0300   -1.6660    0.0000 C   0  0
   24.7450   -2.0780    0.0000 C   0  0
   25.4590   -1.6660    0.0000 C   0  0
   26.1740   -2.0780    0.0000 C   0  0
   26.8880   -1.6660    0.0000 C   0  0
   27.6020   -2.0780    0.0000 C   0  0
   28.3170   -1.6660    0.0000 C   0  0
   29.0320   -2.0780    0.0000 C   0  0
   29.7460   -1.6660    0.0000 C   0  0
   30.4600   -2.0780    0.0000 C   0  0
   31.1750   -1.6660    0.0000 C   0  0
   31.1750   -0.8410    0.0000 O   0  0
   39.7480    0.8090    0.0000 C   0  0
   40.4630    0.3970    0.0000 C   0  0
   41.1780    0.8090    0.0000 C   0  0
   41.8920    0.3970    0.0000 C   0  0
   42.6060    0.8090    0.0000 C   0  0
   43.3210    0.3970    0.0000 C   0  0
   43.3210   -0.4280    0.0000 C   0  0
   42.6060   -0.8410    0.0000 C   0  0
   42.6060   -1.6660    0.0000 C   0  0
   41.8920   -2.0780    0.0000 C   0  0
   41.1780   -1.6660    0.0000 C   0  0
   40.4630   -2.0780    0.0000 C   0  0
   39.7480   -1.6660    0.0000 C   0  0
   39.0340   -2.0780    0.0000 C   0  0
   38.3200   -1.6660    0.0000 C   0  0
   37.6050   -2.0780    0.0000 C   0  0
   36.8910   -1.6660    0.0000 C   0  0
   36.1760   -2.0780    0.0000 C   0  0
   35.4620   -1.6660    0.0000 C   0  0
   34.7470   -2.0780    0.0000 C   0  0
   34.7470   -2.9030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09264

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15937

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   21.0610   -6.6660    0.0000 C   0  0
   20.3220   -7.0320    0.0000 C   0  0  1  0  0  0
   19.6350   -6.5740    0.0000 C   0  0
   21.7480   -7.1230    0.0000 O   0  0
   18.8960   -6.9400    0.0000 O   0  0
   20.2690   -7.8550    0.0000 O   0  0
   22.4870   -6.7580    0.0000 P   0  0
   22.8530   -7.4970    0.0000 O   0  0
   22.1210   -6.0180    0.0000 O   0  0
   23.2260   -6.3920    0.0000 O   0  0
   23.9130   -6.8490    0.0000 C   0  0
   24.6520   -6.4830    0.0000 C   0  0
   25.3390   -6.9400    0.0000 N   0  0
   12.8750  -11.5140    0.0000 C   0  0
   12.1880  -11.0570    0.0000 C   0  0
   12.2410  -10.2340    0.0000 C   0  0
   11.5540   -9.7760    0.0000 C   0  0
   11.6070   -8.9530    0.0000 C   0  0
   10.9210   -8.4960    0.0000 C   0  0
   10.9730   -7.6720    0.0000 C   0  0
   10.2870   -7.2150    0.0000 C   0  0
   10.3400   -6.3920    0.0000 C   0  0
   11.0790   -6.0260    0.0000 C   0  0
   11.7660   -6.4830    0.0000 C   0  0
   12.5050   -6.1170    0.0000 C   0  0
   13.1920   -6.5740    0.0000 C   0  0
   13.9310   -6.2090    0.0000 C   0  0
   14.6180   -6.6660    0.0000 C   0  0
   15.3570   -6.3000    0.0000 C   0  0
   16.0440   -6.7580    0.0000 C   0  0
   16.7830   -6.3920    0.0000 C   0  0
   17.4700   -6.8490    0.0000 C   0  0
   18.2090   -6.4830    0.0000 C   0  0
   18.2620   -5.6600    0.0000 O   0  0
   26.4480  -11.9720    0.0000 C   0  0
   25.7090  -12.3380    0.0000 C   0  0
   25.0220  -11.8800    0.0000 C   0  0
   24.2830  -12.2460    0.0000 C   0  0
   23.5960  -11.7890    0.0000 C   0  0
   22.8570  -12.1550    0.0000 C   0  0
   22.1700  -11.6970    0.0000 C   0  0
   21.4310  -12.0630    0.0000 C   0  0
   21.3780  -12.8870    0.0000 C   0  0
   20.6390  -13.2520    0.0000 C   0  0
   19.9520  -12.7950    0.0000 C   0  0
   19.2120  -13.1610    0.0000 C   0  0
   18.5260  -12.7040    0.0000 C   0  0
   18.5790  -11.8800    0.0000 C   0  0
   17.8920  -11.4230    0.0000 C   0  0
   17.9450  -10.6000    0.0000 C   0  0
   18.6840  -10.2340    0.0000 C   0  0
   18.7370   -9.4100    0.0000 C   0  0
   19.4770   -9.0440    0.0000 C   0  0
   19.5290   -8.2210    0.0000 C   0  0
   18.8430   -7.7640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09265

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
15938

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.7100   -7.7160    0.0000 C   0  0
   34.7100   -8.5410    0.0000 C   0  0  1  0  0  0
   33.9960   -8.9530    0.0000 C   0  0
   35.4250   -7.3030    0.0000 O   0  0
   33.2820   -8.5410    0.0000 O   0  0
   35.4250   -8.9530    0.0000 O   0  0
   35.4250   -6.4780    0.0000 P   0  0
   34.6000   -6.4780    0.0000 O   0  0
   36.2500   -6.4780    0.0000 O   0  0
   35.4250   -5.6530    0.0000 O   0  0
   36.1390   -5.2410    0.0000 C   0  0
   36.1390   -4.4160    0.0000 C   0  0
   36.8540   -4.0030    0.0000 N   0  0
   31.1380   -9.7780    0.0000 C   0  0
   30.4240  -10.1910    0.0000 C   0  0
   29.7090   -9.7780    0.0000 C   0  0
   28.9950  -10.1910    0.0000 C   0  0
   28.2800   -9.7780    0.0000 C   0  0
   27.5660  -10.1910    0.0000 C   0  0
   26.8510   -9.7780    0.0000 C   0  0
   26.1370  -10.1910    0.0000 C   0  0
   25.4220   -9.7780    0.0000 C   0  0
   25.4220   -8.9530    0.0000 C   0  0
   26.1370   -8.5410    0.0000 C   0  0
   26.8510   -8.9530    0.0000 C   0  0
   27.5660   -8.5410    0.0000 C   0  0
   28.2800   -8.9530    0.0000 C   0  0
   28.9950   -8.5410    0.0000 C   0  0
   29.7090   -8.9530    0.0000 C   0  0
   30.4240   -8.5410    0.0000 C   0  0
   31.1380   -8.9530    0.0000 C   0  0
   31.8530   -8.5410    0.0000 C   0  0
   32.5670   -8.9530    0.0000 C   0  0
   32.5670   -9.7780    0.0000 O   0  0
   38.9970   -7.7160    0.0000 C   0  0
   39.7120   -7.3030    0.0000 C   0  0
   39.7120   -6.4780    0.0000 C   0  0
   40.4260   -6.0660    0.0000 C   0  0
   40.4260   -5.2410    0.0000 C   0  0
   41.1410   -4.8280    0.0000 C   0  0
   41.8550   -5.2410    0.0000 C   0  0
   41.8550   -6.0660    0.0000 C   0  0
   42.5700   -6.4780    0.0000 C   0  0
   42.5700   -7.3030    0.0000 C   0  0
   41.8550   -7.7160    0.0000 C   0  0
   41.8550   -8.5410    0.0000 C   0  0
   41.1410   -8.9530    0.0000 C   0  0
   40.4260   -8.5410    0.0000 C   0  0
   39.7120   -8.9530    0.0000 C   0  0
   38.9970   -8.5410    0.0000 C   0  0
   38.2830   -8.9530    0.0000 C   0  0
   37.5680   -8.5410    0.0000 C   0  0
   36.8540   -8.9530    0.0000 C   0  0
   36.1390   -8.5410    0.0000 C   0  0
   36.1390   -7.7160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09266

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15939

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   21.5030   -6.5380    0.0000 C   0  0
   20.7640   -6.9040    0.0000 C   0  0  1  0  0  0
   20.0770   -6.4470    0.0000 C   0  0
   22.1900   -6.9960    0.0000 O   0  0
   19.3380   -6.8130    0.0000 O   0  0
   20.7110   -7.7280    0.0000 O   0  0
   22.9290   -6.6300    0.0000 P   0  0
   23.2950   -7.3690    0.0000 O   0  0
   22.5630   -5.8900    0.0000 O   0  0
   23.6680   -6.2640    0.0000 O   0  0
   24.3550   -6.7210    0.0000 C   0  0
   25.0940   -6.3560    0.0000 C   0  0
   25.7810   -6.8130    0.0000 N   0  0
   13.3170  -11.3870    0.0000 C   0  0
   12.6300  -10.9290    0.0000 C   0  0
   12.6830  -10.1060    0.0000 C   0  0
   11.9960   -9.6490    0.0000 C   0  0
   12.0490   -8.8250    0.0000 C   0  0
   11.3620   -8.3680    0.0000 C   0  0
   11.4150   -7.5450    0.0000 C   0  0
   10.7290   -7.0870    0.0000 C   0  0
   10.7820   -6.2640    0.0000 C   0  0
   11.5210   -5.8980    0.0000 C   0  0
   12.2080   -6.3560    0.0000 C   0  0
   12.9470   -5.9900    0.0000 C   0  0
   13.6340   -6.4470    0.0000 C   0  0
   14.3730   -6.0810    0.0000 C   0  0
   15.0600   -6.5380    0.0000 C   0  0
   15.7990   -6.1720    0.0000 C   0  0
   16.4860   -6.6300    0.0000 C   0  0
   17.2250   -6.2640    0.0000 C   0  0
   17.9120   -6.7210    0.0000 C   0  0
   18.6510   -6.3560    0.0000 C   0  0
   18.7040   -5.5320    0.0000 O   0  0
   19.7600  -11.3870    0.0000 C   0  0
   19.8130  -10.5640    0.0000 C   0  0
   20.5520  -10.1980    0.0000 C   0  0
   21.2390  -10.6550    0.0000 C   0  0
   21.9780  -10.2890    0.0000 C   0  0
   22.6650  -10.7460    0.0000 C   0  0
   22.6120  -11.5700    0.0000 C   0  0
   21.8730  -11.9360    0.0000 C   0  0
   21.8200  -12.7590    0.0000 C   0  0
   21.0800  -13.1250    0.0000 C   0  0
   20.3940  -12.6680    0.0000 C   0  0
   19.6540  -13.0330    0.0000 C   0  0
   18.9680  -12.5760    0.0000 C   0  0
   19.0210  -11.7530    0.0000 C   0  0
   18.3340  -11.2950    0.0000 C   0  0
   18.3870  -10.4720    0.0000 C   0  0
   19.1260  -10.1060    0.0000 C   0  0
   19.1790   -9.2830    0.0000 C   0  0
   19.9190   -8.9170    0.0000 C   0  0
   19.9710   -8.0940    0.0000 C   0  0
   19.2850   -7.6360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09267

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15940

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.7100   -7.6060    0.0000 C   0  0
   34.7100   -8.4310    0.0000 C   0  0  1  0  0  0
   33.9960   -8.8440    0.0000 C   0  0
   35.4250   -7.1940    0.0000 O   0  0
   33.2820   -8.4310    0.0000 O   0  0
   35.4250   -8.8440    0.0000 O   0  0
   35.4250   -6.3690    0.0000 P   0  0
   34.6000   -6.3690    0.0000 O   0  0
   36.2500   -6.3690    0.0000 O   0  0
   35.4250   -5.5440    0.0000 O   0  0
   36.1390   -5.1310    0.0000 C   0  0
   36.1390   -4.3060    0.0000 C   0  0
   36.8540   -3.8940    0.0000 N   0  0
   31.1380   -9.6690    0.0000 C   0  0
   30.4240  -10.0810    0.0000 C   0  0
   29.7090   -9.6690    0.0000 C   0  0
   28.9950  -10.0810    0.0000 C   0  0
   28.2800   -9.6690    0.0000 C   0  0
   27.5660  -10.0810    0.0000 C   0  0
   26.8510   -9.6690    0.0000 C   0  0
   26.1370  -10.0810    0.0000 C   0  0
   25.4220   -9.6690    0.0000 C   0  0
   25.4220   -8.8440    0.0000 C   0  0
   26.1370   -8.4310    0.0000 C   0  0
   26.8510   -8.8440    0.0000 C   0  0
   27.5660   -8.4310    0.0000 C   0  0
   28.2800   -8.8440    0.0000 C   0  0
   28.9950   -8.4310    0.0000 C   0  0
   29.7090   -8.8440    0.0000 C   0  0
   30.4240   -8.4310    0.0000 C   0  0
   31.1380   -8.8440    0.0000 C   0  0
   31.8530   -8.4310    0.0000 C   0  0
   32.5670   -8.8440    0.0000 C   0  0
   32.5670   -9.6690    0.0000 O   0  0
   38.2830   -6.3690    0.0000 C   0  0
   38.9970   -5.9560    0.0000 C   0  0
   38.9970   -5.1310    0.0000 C   0  0
   39.7120   -4.7190    0.0000 C   0  0
   40.4260   -5.1310    0.0000 C   0  0
   41.1410   -4.7190    0.0000 C   0  0
   41.8550   -5.1310    0.0000 C   0  0
   41.8550   -5.9560    0.0000 C   0  0
   42.5700   -6.3690    0.0000 C   0  0
   42.5700   -7.1940    0.0000 C   0  0
   41.8550   -7.6060    0.0000 C   0  0
   41.8550   -8.4310    0.0000 C   0  0
   41.1410   -8.8440    0.0000 C   0  0
   40.4260   -8.4310    0.0000 C   0  0
   39.7120   -8.8440    0.0000 C   0  0
   38.9970   -8.4310    0.0000 C   0  0
   38.2830   -8.8440    0.0000 C   0  0
   37.5680   -8.4310    0.0000 C   0  0
   36.8540   -8.8440    0.0000 C   0  0
   36.1390   -8.4310    0.0000 C   0  0
   36.1390   -7.6060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09268

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15941

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   21.5030   -6.6480    0.0000 C   0  0
   20.7640   -7.0140    0.0000 C   0  0  1  0  0  0
   20.0770   -6.5560    0.0000 C   0  0
   22.1900   -7.1050    0.0000 O   0  0
   19.3380   -6.9220    0.0000 O   0  0
   20.7110   -7.8370    0.0000 O   0  0
   22.9290   -6.7390    0.0000 P   0  0
   23.2950   -7.4790    0.0000 O   0  0
   22.5630   -6.0000    0.0000 O   0  0
   23.6680   -6.3730    0.0000 O   0  0
   24.3550   -6.8310    0.0000 C   0  0
   25.0940   -6.4650    0.0000 C   0  0
   25.7810   -6.9220    0.0000 N   0  0
   13.3170  -11.4960    0.0000 C   0  0
   12.6300  -11.0390    0.0000 C   0  0
   12.6830  -10.2160    0.0000 C   0  0
   11.9960   -9.7580    0.0000 C   0  0
   12.0490   -8.9350    0.0000 C   0  0
   11.3620   -8.4770    0.0000 C   0  0
   11.4150   -7.6540    0.0000 C   0  0
   10.7290   -7.1970    0.0000 C   0  0
   10.7820   -6.3730    0.0000 C   0  0
   11.5210   -6.0080    0.0000 C   0  0
   12.2080   -6.4650    0.0000 C   0  0
   12.9470   -6.0990    0.0000 C   0  0
   13.6340   -6.5560    0.0000 C   0  0
   14.3730   -6.1900    0.0000 C   0  0
   15.0600   -6.6480    0.0000 C   0  0
   15.7990   -6.2820    0.0000 C   0  0
   16.4860   -6.7390    0.0000 C   0  0
   17.2250   -6.3730    0.0000 C   0  0
   17.9120   -6.8310    0.0000 C   0  0
   18.6510   -6.4650    0.0000 C   0  0
   18.7040   -5.6420    0.0000 O   0  0
   20.5520  -10.3070    0.0000 C   0  0
   20.6050   -9.4840    0.0000 C   0  0
   21.3450   -9.1180    0.0000 C   0  0
   22.0310   -9.5750    0.0000 C   0  0
   21.9780  -10.3980    0.0000 C   0  0
   22.6650  -10.8560    0.0000 C   0  0
   22.6120  -11.6790    0.0000 C   0  0
   21.8730  -12.0450    0.0000 C   0  0
   21.8200  -12.8680    0.0000 C   0  0
   21.0800  -13.2340    0.0000 C   0  0
   20.3940  -12.7770    0.0000 C   0  0
   19.6540  -13.1430    0.0000 C   0  0
   18.9680  -12.6850    0.0000 C   0  0
   19.0210  -11.8620    0.0000 C   0  0
   18.3340  -11.4050    0.0000 C   0  0
   18.3870  -10.5810    0.0000 C   0  0
   19.1260  -10.2160    0.0000 C   0  0
   19.1790   -9.3920    0.0000 C   0  0
   19.9190   -9.0260    0.0000 C   0  0
   19.9710   -8.2030    0.0000 C   0  0
   19.2850   -7.7460    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09269

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15942

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   34.8510   -9.0120    0.0000 C   0  0
   34.8510   -9.8370    0.0000 C   0  0  1  0  0  0
   34.1360  -10.2490    0.0000 C   0  0
   35.5650   -8.5990    0.0000 O   0  0
   33.4220   -9.8370    0.0000 O   0  0
   35.5650  -10.2490    0.0000 O   0  0
   35.5650   -7.7740    0.0000 P   0  0
   34.7400   -7.7740    0.0000 O   0  0
   36.3900   -7.7740    0.0000 O   0  0
   35.5650   -6.9490    0.0000 O   0  0
   36.2800   -6.5370    0.0000 C   0  0
   36.2800   -5.7120    0.0000 C   0  0
   36.9940   -5.2990    0.0000 N   0  0
   31.2780  -11.0740    0.0000 C   0  0
   30.5640  -11.4870    0.0000 C   0  0
   29.8490  -11.0740    0.0000 C   0  0
   29.1350  -11.4870    0.0000 C   0  0
   28.4200  -11.0740    0.0000 C   0  0
   27.7060  -11.4870    0.0000 C   0  0
   26.9920  -11.0740    0.0000 C   0  0
   26.2770  -11.4870    0.0000 C   0  0
   25.5630  -11.0740    0.0000 C   0  0
   25.5630  -10.2490    0.0000 C   0  0
   26.2770   -9.8370    0.0000 C   0  0
   26.9920  -10.2490    0.0000 C   0  0
   27.7060   -9.8370    0.0000 C   0  0
   28.4200  -10.2490    0.0000 C   0  0
   29.1350   -9.8370    0.0000 C   0  0
   29.8490  -10.2490    0.0000 C   0  0
   30.5640   -9.8370    0.0000 C   0  0
   31.2780  -10.2490    0.0000 C   0  0
   31.9930   -9.8370    0.0000 C   0  0
   32.7070  -10.2490    0.0000 C   0  0
   32.7070  -11.0740    0.0000 O   0  0
   51.2840  -10.2490    0.0000 C   0  0
   50.5690   -9.8370    0.0000 C   0  0
   49.8550  -10.2490    0.0000 C   0  0
   49.1400   -9.8370    0.0000 C   0  0
   48.4260  -10.2490    0.0000 C   0  0
   47.7110   -9.8370    0.0000 C   0  0
   46.9970  -10.2490    0.0000 C   0  0
   46.2820   -9.8370    0.0000 C   0  0
   45.5680  -10.2490    0.0000 C   0  0
   44.8530   -9.8370    0.0000 C   0  0
   44.1390  -10.2490    0.0000 C   0  0
   43.4240   -9.8370    0.0000 C   0  0
   42.7100  -10.2490    0.0000 C   0  0
   41.9950   -9.8370    0.0000 C   0  0
   41.2810  -10.2490    0.0000 C   0  0
   40.5660   -9.8370    0.0000 C   0  0
   39.8520  -10.2490    0.0000 C   0  0
   39.1380   -9.8370    0.0000 C   0  0
   38.4230  -10.2490    0.0000 C   0  0
   37.7090   -9.8370    0.0000 C   0  0
   36.9940  -10.2490    0.0000 C   0  0
   36.2800   -9.8370    0.0000 C   0  0
   36.2800   -9.0120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:0)

> <Source_Id>
HMDB09270

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15943

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.2990   -2.5670    0.0000 C   0  0
   33.2990   -1.7420    0.0000 C   0  0  1  0  0  0
   32.5840   -1.3300    0.0000 C   0  0
   32.5840   -2.9800    0.0000 O   0  0
   31.8700   -1.7420    0.0000 O   0  0
   34.0130   -1.3300    0.0000 O   0  0
   32.5840   -3.8050    0.0000 P   0  0
   33.4090   -3.8050    0.0000 O   0  0
   31.7590   -3.8050    0.0000 O   0  0
   32.5840   -4.6300    0.0000 O   0  0
   31.8700   -5.0420    0.0000 C   0  0
   31.8700   -5.8670    0.0000 C   0  0
   31.1550   -6.2800    0.0000 N   0  0
   26.1540   -6.6920    0.0000 C   0  0
   25.4400   -6.2800    0.0000 C   0  0
   25.4400   -5.4550    0.0000 C   0  0
   24.7250   -5.0420    0.0000 C   0  0
   24.7250   -4.2170    0.0000 C   0  0
   24.0100   -3.8050    0.0000 C   0  0
   24.0100   -2.9800    0.0000 C   0  0
   23.2960   -2.5670    0.0000 C   0  0
   23.2960   -1.7420    0.0000 C   0  0
   24.0100   -1.3300    0.0000 C   0  0
   24.7250   -1.7420    0.0000 C   0  0
   25.4400   -1.3300    0.0000 C   0  0
   26.1540   -1.7420    0.0000 C   0  0
   26.8680   -1.3300    0.0000 C   0  0
   27.5830   -1.7420    0.0000 C   0  0
   28.2970   -1.3300    0.0000 C   0  0
   29.0120   -1.7420    0.0000 C   0  0
   29.7260   -1.3300    0.0000 C   0  0
   30.4410   -1.7420    0.0000 C   0  0
   31.1550   -1.3300    0.0000 C   0  0
   31.1550   -0.5050    0.0000 O   0  0
   41.1580    3.6200    0.0000 C   0  0
   41.8720    3.2080    0.0000 C   0  0
   41.8720    2.3830    0.0000 C   0  0
   42.5870    1.9700    0.0000 C   0  0
   42.5870    1.1450    0.0000 C   0  0
   43.3010    0.7330    0.0000 C   0  0
   43.3010   -0.0920    0.0000 C   0  0
   44.0160   -0.5050    0.0000 C   0  0
   44.0160   -1.3300    0.0000 C   0  0
   43.3010   -1.7420    0.0000 C   0  0
   42.5870   -1.3300    0.0000 C   0  0
   41.8720   -1.7420    0.0000 C   0  0
   41.1580   -1.3300    0.0000 C   0  0
   40.4430   -1.7420    0.0000 C   0  0
   39.7290   -1.3300    0.0000 C   0  0
   39.0140   -1.7420    0.0000 C   0  0
   38.3000   -1.3300    0.0000 C   0  0
   37.5860   -1.7420    0.0000 C   0  0
   36.8710   -1.3300    0.0000 C   0  0
   36.1560   -1.7420    0.0000 C   0  0
   35.4420   -1.3300    0.0000 C   0  0
   34.7280   -1.7420    0.0000 C   0  0
   34.7280   -2.5670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:1(13Z))

> <Source_Id>
HMDB09271

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15944

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.4480   -2.6290    0.0000 C   0  0
   33.4480   -1.8040    0.0000 C   0  0  1  0  0  0
   32.7340   -1.3910    0.0000 C   0  0
   32.7340   -3.0410    0.0000 O   0  0
   32.0190   -1.8040    0.0000 O   0  0
   34.1620   -1.3910    0.0000 O   0  0
   32.7340   -3.8660    0.0000 P   0  0
   33.5580   -3.8660    0.0000 O   0  0
   31.9080   -3.8660    0.0000 O   0  0
   32.7340   -4.6910    0.0000 O   0  0
   32.0190   -5.1040    0.0000 C   0  0
   32.0190   -5.9290    0.0000 C   0  0
   31.3050   -6.3410    0.0000 N   0  0
   26.3030   -6.7540    0.0000 C   0  0
   25.5890   -6.3410    0.0000 C   0  0
   25.5890   -5.5160    0.0000 C   0  0
   24.8740   -5.1040    0.0000 C   0  0
   24.8740   -4.2790    0.0000 C   0  0
   24.1600   -3.8660    0.0000 C   0  0
   24.1600   -3.0410    0.0000 C   0  0
   23.4450   -2.6290    0.0000 C   0  0
   23.4450   -1.8040    0.0000 C   0  0
   24.1600   -1.3910    0.0000 C   0  0
   24.8740   -1.8040    0.0000 C   0  0
   25.5890   -1.3910    0.0000 C   0  0
   26.3030   -1.8040    0.0000 C   0  0
   27.0180   -1.3910    0.0000 C   0  0
   27.7320   -1.8040    0.0000 C   0  0
   28.4470   -1.3910    0.0000 C   0  0
   29.1610   -1.8040    0.0000 C   0  0
   29.8760   -1.3910    0.0000 C   0  0
   30.5900   -1.8040    0.0000 C   0  0
   31.3050   -1.3910    0.0000 C   0  0
   31.3050   -0.5660    0.0000 O   0  0
   41.3070    1.0840    0.0000 C   0  0
   42.0220    0.6710    0.0000 C   0  0
   42.7360    1.0840    0.0000 C   0  0
   43.4510    0.6710    0.0000 C   0  0
   44.1650    1.0840    0.0000 C   0  0
   44.8800    0.6710    0.0000 C   0  0
   44.8800   -0.1540    0.0000 C   0  0
   44.1650   -0.5660    0.0000 C   0  0
   44.1650   -1.3910    0.0000 C   0  0
   43.4510   -1.8040    0.0000 C   0  0
   42.7360   -1.3910    0.0000 C   0  0
   42.0220   -1.8040    0.0000 C   0  0
   41.3070   -1.3910    0.0000 C   0  0
   40.5930   -1.8040    0.0000 C   0  0
   39.8780   -1.3910    0.0000 C   0  0
   39.1640   -1.8040    0.0000 C   0  0
   38.4490   -1.3910    0.0000 C   0  0
   37.7350   -1.8040    0.0000 C   0  0
   37.0200   -1.3910    0.0000 C   0  0
   36.3060   -1.8040    0.0000 C   0  0
   35.5910   -1.3910    0.0000 C   0  0
   34.8770   -1.8040    0.0000 C   0  0
   34.8770   -2.6290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09272

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15945

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   32.4240   -2.8820    0.0000 C   0  0
   32.4240   -2.0570    0.0000 C   0  0  1  0  0  0
   31.7090   -1.6450    0.0000 C   0  0
   31.7090   -3.2950    0.0000 O   0  0
   30.9950   -2.0570    0.0000 O   0  0
   33.1380   -1.6450    0.0000 O   0  0
   31.7090   -4.1200    0.0000 P   0  0
   32.5340   -4.1200    0.0000 O   0  0
   30.8840   -4.1200    0.0000 O   0  0
   31.7090   -4.9450    0.0000 O   0  0
   30.9950   -5.3570    0.0000 C   0  0
   30.9950   -6.1820    0.0000 C   0  0
   30.2800   -6.5950    0.0000 N   0  0
   25.2790   -7.0070    0.0000 C   0  0
   24.5650   -6.5950    0.0000 C   0  0
   24.5650   -5.7700    0.0000 C   0  0
   23.8500   -5.3570    0.0000 C   0  0
   23.8500   -4.5320    0.0000 C   0  0
   23.1360   -4.1200    0.0000 C   0  0
   23.1360   -3.2950    0.0000 C   0  0
   22.4210   -2.8820    0.0000 C   0  0
   22.4210   -2.0570    0.0000 C   0  0
   23.1360   -1.6450    0.0000 C   0  0
   23.8500   -2.0570    0.0000 C   0  0
   24.5650   -1.6450    0.0000 C   0  0
   25.2790   -2.0570    0.0000 C   0  0
   25.9940   -1.6450    0.0000 C   0  0
   26.7080   -2.0570    0.0000 C   0  0
   27.4230   -1.6450    0.0000 C   0  0
   28.1370   -2.0570    0.0000 C   0  0
   28.8520   -1.6450    0.0000 C   0  0
   29.5660   -2.0570    0.0000 C   0  0
   30.2800   -1.6450    0.0000 C   0  0
   30.2800   -0.8200    0.0000 O   0  0
   38.1400   -0.4070    0.0000 C   0  0
   37.4250   -0.8200    0.0000 C   0  0
   36.7110   -0.4070    0.0000 C   0  0
   36.7110    0.4180    0.0000 C   0  0
   35.9960    0.8300    0.0000 C   0  0
   35.9960    1.6550    0.0000 C   0  0
   36.7110    2.0680    0.0000 C   0  0
   37.4250    1.6550    0.0000 C   0  0
   38.1400    2.0680    0.0000 C   0  0
   38.8540    1.6550    0.0000 C   0  0
   38.8540    0.8300    0.0000 C   0  0
   39.5690    0.4180    0.0000 C   0  0
   39.5690   -0.4070    0.0000 C   0  0
   38.8540   -0.8200    0.0000 C   0  0
   38.8540   -1.6450    0.0000 C   0  0
   38.1400   -2.0570    0.0000 C   0  0
   37.4250   -1.6450    0.0000 C   0  0
   36.7110   -2.0570    0.0000 C   0  0
   35.9960   -1.6450    0.0000 C   0  0
   35.2820   -2.0570    0.0000 C   0  0
   34.5670   -1.6450    0.0000 C   0  0
   33.8530   -2.0570    0.0000 C   0  0
   33.8530   -2.8820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09273

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15946

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   20.6180   -6.5540    0.0000 C   0  0
   19.8780   -6.9200    0.0000 C   0  0  1  0  0  0
   19.1920   -6.4630    0.0000 C   0  0
   21.3040   -7.0120    0.0000 O   0  0
   18.4520   -6.8290    0.0000 O   0  0
   19.8250   -7.7430    0.0000 O   0  0
   22.0440   -6.6460    0.0000 P   0  0
   22.4090   -7.3850    0.0000 O   0  0
   21.6780   -5.9060    0.0000 O   0  0
   22.7830   -6.2800    0.0000 O   0  0
   23.4700   -6.7370    0.0000 C   0  0
   24.2090   -6.3710    0.0000 C   0  0
   24.8960   -6.8290    0.0000 N   0  0
    4.8260   -7.1950    0.0000 C   0  0
    5.5650   -6.8290    0.0000 C   0  0
    6.2520   -7.2860    0.0000 C   0  0
    6.9910   -6.9200    0.0000 C   0  0
    7.6780   -7.3780    0.0000 C   0  0
    8.4170   -7.0120    0.0000 C   0  0
    9.1040   -7.4690    0.0000 C   0  0
    9.8430   -7.1030    0.0000 C   0  0
    9.8960   -6.2800    0.0000 C   0  0
   10.6350   -5.9140    0.0000 C   0  0
   11.3220   -6.3710    0.0000 C   0  0
   12.0610   -6.0050    0.0000 C   0  0
   12.7480   -6.4630    0.0000 C   0  0
   13.4870   -6.0970    0.0000 C   0  0
   14.1740   -6.5540    0.0000 C   0  0
   14.9140   -6.1880    0.0000 C   0  0
   15.6000   -6.6460    0.0000 C   0  0
   16.3400   -6.2800    0.0000 C   0  0
   17.0260   -6.7370    0.0000 C   0  0
   17.7660   -6.3710    0.0000 C   0  0
   17.8180   -5.5480    0.0000 O   0  0
   23.7860  -12.9580    0.0000 C   0  0
   23.0470  -13.3240    0.0000 C   0  0
   22.9940  -14.1470    0.0000 C   0  0
   22.2550  -14.5130    0.0000 C   0  0
   22.2020  -15.3360    0.0000 C   0  0
   21.4620  -15.7020    0.0000 C   0  0
   20.7760  -15.2450    0.0000 C   0  0
   20.8290  -14.4210    0.0000 C   0  0
   20.1420  -13.9640    0.0000 C   0  0
   20.1950  -13.1410    0.0000 C   0  0
   20.9340  -12.7750    0.0000 C   0  0
   20.9870  -11.9510    0.0000 C   0  0
   21.7270  -11.5860    0.0000 C   0  0
   22.4130  -12.0430    0.0000 C   0  0
   23.1530  -11.6770    0.0000 C   0  0
   23.2050  -10.8540    0.0000 C   0  0
   22.5190  -10.3960    0.0000 C   0  0
   21.7790  -10.7620    0.0000 C   0  0
   21.0930  -10.3050    0.0000 C   0  0
   21.1460   -9.4820    0.0000 C   0  0
   20.4590   -9.0240    0.0000 C   0  0
   20.5120   -8.2010    0.0000 C   0  0
   21.2510   -7.8350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09274

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15947

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   32.3390   -2.9390    0.0000 C   0  0
   32.3390   -2.1140    0.0000 C   0  0  1  0  0  0
   31.6240   -1.7010    0.0000 C   0  0
   31.6240   -3.3510    0.0000 O   0  0
   30.9100   -2.1140    0.0000 O   0  0
   33.0530   -1.7010    0.0000 O   0  0
   31.6240   -4.1760    0.0000 P   0  0
   32.4490   -4.1760    0.0000 O   0  0
   30.7990   -4.1760    0.0000 O   0  0
   31.6240   -5.0010    0.0000 O   0  0
   30.9100   -5.4140    0.0000 C   0  0
   30.9100   -6.2390    0.0000 C   0  0
   30.1950   -6.6510    0.0000 N   0  0
   25.1940   -7.0640    0.0000 C   0  0
   24.4790   -6.6510    0.0000 C   0  0
   24.4790   -5.8260    0.0000 C   0  0
   23.7650   -5.4140    0.0000 C   0  0
   23.7650   -4.5890    0.0000 C   0  0
   23.0500   -4.1760    0.0000 C   0  0
   23.0500   -3.3510    0.0000 C   0  0
   22.3360   -2.9390    0.0000 C   0  0
   22.3360   -2.1140    0.0000 C   0  0
   23.0500   -1.7010    0.0000 C   0  0
   23.7650   -2.1140    0.0000 C   0  0
   24.4790   -1.7010    0.0000 C   0  0
   25.1940   -2.1140    0.0000 C   0  0
   25.9080   -1.7010    0.0000 C   0  0
   26.6230   -2.1140    0.0000 C   0  0
   27.3370   -1.7010    0.0000 C   0  0
   28.0520   -2.1140    0.0000 C   0  0
   28.7660   -1.7010    0.0000 C   0  0
   29.4810   -2.1140    0.0000 C   0  0
   30.1950   -1.7010    0.0000 C   0  0
   30.1950   -0.8760    0.0000 O   0  0
   36.6250   -0.4640    0.0000 C   0  0
   35.9110   -0.8760    0.0000 C   0  0
   35.1960   -0.4640    0.0000 C   0  0
   35.1960    0.3610    0.0000 C   0  0
   35.9110    0.7740    0.0000 C   0  0
   35.9110    1.5990    0.0000 C   0  0
   36.6250    2.0110    0.0000 C   0  0
   37.3400    1.5990    0.0000 C   0  0
   38.0540    2.0110    0.0000 C   0  0
   38.7690    1.5990    0.0000 C   0  0
   38.7690    0.7740    0.0000 C   0  0
   39.4830    0.3610    0.0000 C   0  0
   39.4830   -0.4640    0.0000 C   0  0
   38.7690   -0.8760    0.0000 C   0  0
   38.7690   -1.7010    0.0000 C   0  0
   38.0540   -2.1140    0.0000 C   0  0
   37.3400   -1.7010    0.0000 C   0  0
   36.6250   -2.1140    0.0000 C   0  0
   35.9110   -1.7010    0.0000 C   0  0
   35.1960   -2.1140    0.0000 C   0  0
   34.4820   -1.7010    0.0000 C   0  0
   33.7680   -2.1140    0.0000 C   0  0
   33.7680   -2.9390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09275

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15948

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   20.5320   -6.4980    0.0000 C   0  0
   19.7930   -6.8640    0.0000 C   0  0  1  0  0  0
   19.1060   -6.4060    0.0000 C   0  0
   21.2190   -6.9550    0.0000 O   0  0
   18.3670   -6.7720    0.0000 O   0  0
   19.7400   -7.6870    0.0000 O   0  0
   21.9580   -6.5890    0.0000 P   0  0
   22.3240   -7.3290    0.0000 O   0  0
   21.5920   -5.8500    0.0000 O   0  0
   22.6980   -6.2230    0.0000 O   0  0
   23.3840   -6.6810    0.0000 C   0  0
   24.1240   -6.3150    0.0000 C   0  0
   24.8100   -6.7720    0.0000 N   0  0
    4.7400   -7.1380    0.0000 C   0  0
    5.4800   -6.7720    0.0000 C   0  0
    6.1660   -7.2300    0.0000 C   0  0
    6.9060   -6.8640    0.0000 C   0  0
    7.5920   -7.3210    0.0000 C   0  0
    8.3320   -6.9550    0.0000 C   0  0
    9.0180   -7.4130    0.0000 C   0  0
    9.7580   -7.0470    0.0000 C   0  0
    9.8110   -6.2230    0.0000 C   0  0
   10.5500   -5.8580    0.0000 C   0  0
   11.2370   -6.3150    0.0000 C   0  0
   11.9760   -5.9490    0.0000 C   0  0
   12.6630   -6.4060    0.0000 C   0  0
   13.4020   -6.0400    0.0000 C   0  0
   14.0890   -6.4980    0.0000 C   0  0
   14.8280   -6.1320    0.0000 C   0  0
   15.5150   -6.5890    0.0000 C   0  0
   16.2540   -6.2230    0.0000 C   0  0
   16.9410   -6.6810    0.0000 C   0  0
   17.6800   -6.3150    0.0000 C   0  0
   17.7330   -5.4920    0.0000 O   0  0
   24.3350  -14.1820    0.0000 C   0  0
   23.5950  -14.5480    0.0000 C   0  0
   23.5430  -15.3710    0.0000 C   0  0
   22.8030  -15.7370    0.0000 C   0  0
   22.1170  -15.2800    0.0000 C   0  0
   21.3770  -15.6460    0.0000 C   0  0
   20.6910  -15.1880    0.0000 C   0  0
   20.7430  -14.3650    0.0000 C   0  0
   20.0570  -13.9080    0.0000 C   0  0
   20.1100  -13.0840    0.0000 C   0  0
   20.8490  -12.7180    0.0000 C   0  0
   20.9020  -11.8950    0.0000 C   0  0
   21.6410  -11.5290    0.0000 C   0  0
   22.3280  -11.9860    0.0000 C   0  0
   23.0670  -11.6210    0.0000 C   0  0
   23.1200  -10.7970    0.0000 C   0  0
   22.4340  -10.3400    0.0000 C   0  0
   21.6940  -10.7060    0.0000 C   0  0
   21.0080  -10.2480    0.0000 C   0  0
   21.0600   -9.4250    0.0000 C   0  0
   20.3740   -8.9680    0.0000 C   0  0
   20.4260   -8.1440    0.0000 C   0  0
   21.1660   -7.7780    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09276

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15949

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   34.9360   -9.3110    0.0000 C   0  0
   34.9360  -10.1360    0.0000 C   0  0  1  0  0  0
   34.2220  -10.5480    0.0000 C   0  0
   35.6510   -8.8980    0.0000 O   0  0
   33.5070  -10.1360    0.0000 O   0  0
   35.6510  -10.5480    0.0000 O   0  0
   35.6510   -8.0730    0.0000 P   0  0
   34.8260   -8.0730    0.0000 O   0  0
   36.4760   -8.0730    0.0000 O   0  0
   35.6510   -7.2480    0.0000 O   0  0
   36.3650   -6.8360    0.0000 C   0  0
   36.3650   -6.0110    0.0000 C   0  0
   37.0800   -5.5980    0.0000 N   0  0
   31.3640  -11.3730    0.0000 C   0  0
   30.6490  -11.7860    0.0000 C   0  0
   29.9350  -11.3730    0.0000 C   0  0
   29.2200  -11.7860    0.0000 C   0  0
   28.5060  -11.3730    0.0000 C   0  0
   27.7920  -11.7860    0.0000 C   0  0
   27.0770  -11.3730    0.0000 C   0  0
   26.3630  -11.7860    0.0000 C   0  0
   25.6480  -11.3730    0.0000 C   0  0
   25.6480  -10.5480    0.0000 C   0  0
   26.3630  -10.1360    0.0000 C   0  0
   27.0770  -10.5480    0.0000 C   0  0
   27.7920  -10.1360    0.0000 C   0  0
   28.5060  -10.5480    0.0000 C   0  0
   29.2200  -10.1360    0.0000 C   0  0
   29.9350  -10.5480    0.0000 C   0  0
   30.6490  -10.1360    0.0000 C   0  0
   31.3640  -10.5480    0.0000 C   0  0
   32.0780  -10.1360    0.0000 C   0  0
   32.7930  -10.5480    0.0000 C   0  0
   32.7930  -11.3730    0.0000 O   0  0
   52.7980  -10.5480    0.0000 C   0  0
   52.0840  -10.1360    0.0000 C   0  0
   51.3690  -10.5480    0.0000 C   0  0
   50.6550  -10.1360    0.0000 C   0  0
   49.9400  -10.5480    0.0000 C   0  0
   49.2260  -10.1360    0.0000 C   0  0
   48.5110  -10.5480    0.0000 C   0  0
   47.7970  -10.1360    0.0000 C   0  0
   47.0820  -10.5480    0.0000 C   0  0
   46.3680  -10.1360    0.0000 C   0  0
   45.6530  -10.5480    0.0000 C   0  0
   44.9390  -10.1360    0.0000 C   0  0
   44.2240  -10.5480    0.0000 C   0  0
   43.5100  -10.1360    0.0000 C   0  0
   42.7950  -10.5480    0.0000 C   0  0
   42.0810  -10.1360    0.0000 C   0  0
   41.3660  -10.5480    0.0000 C   0  0
   40.6520  -10.1360    0.0000 C   0  0
   39.9380  -10.5480    0.0000 C   0  0
   39.2230  -10.1360    0.0000 C   0  0
   38.5090  -10.5480    0.0000 C   0  0
   37.7940  -10.1360    0.0000 C   0  0
   37.0800  -10.5480    0.0000 C   0  0
   36.3650  -10.1360    0.0000 C   0  0
   36.3650   -9.3110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/24:0)

> <Source_Id>
HMDB09277

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15950

> <Molecular_Formula>
C49H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   33.4180   -2.2890    0.0000 C   0  0
   33.4180   -1.4640    0.0000 C   0  0  1  0  0  0
   32.7040   -1.0520    0.0000 C   0  0
   32.7040   -2.7020    0.0000 O   0  0
   31.9890   -1.4640    0.0000 O   0  0
   34.1330   -1.0520    0.0000 O   0  0
   32.7040   -3.5270    0.0000 P   0  0
   33.5290   -3.5270    0.0000 O   0  0
   31.8790   -3.5270    0.0000 O   0  0
   32.7040   -4.3520    0.0000 O   0  0
   31.9890   -4.7640    0.0000 C   0  0
   31.9890   -5.5890    0.0000 C   0  0
   31.2750   -6.0020    0.0000 N   0  0
   26.2740   -6.4140    0.0000 C   0  0
   25.5590   -6.0020    0.0000 C   0  0
   25.5590   -5.1770    0.0000 C   0  0
   24.8450   -4.7640    0.0000 C   0  0
   24.8450   -3.9390    0.0000 C   0  0
   24.1300   -3.5270    0.0000 C   0  0
   24.1300   -2.7020    0.0000 C   0  0
   23.4160   -2.2890    0.0000 C   0  0
   23.4160   -1.4640    0.0000 C   0  0
   24.1300   -1.0520    0.0000 C   0  0
   24.8450   -1.4640    0.0000 C   0  0
   25.5590   -1.0520    0.0000 C   0  0
   26.2740   -1.4640    0.0000 C   0  0
   26.9880   -1.0520    0.0000 C   0  0
   27.7030   -1.4640    0.0000 C   0  0
   28.4170   -1.0520    0.0000 C   0  0
   29.1320   -1.4640    0.0000 C   0  0
   29.8460   -1.0520    0.0000 C   0  0
   30.5600   -1.4640    0.0000 C   0  0
   31.2750   -1.0520    0.0000 C   0  0
   31.2750   -0.2270    0.0000 O   0  0
   42.7060    3.8980    0.0000 C   0  0
   43.4210    3.4860    0.0000 C   0  0
   43.4210    2.6610    0.0000 C   0  0
   44.1350    2.2480    0.0000 C   0  0
   44.1350    1.4230    0.0000 C   0  0
   44.8500    1.0110    0.0000 C   0  0
   44.8500    0.1860    0.0000 C   0  0
   45.5640   -0.2270    0.0000 C   0  0
   45.5640   -1.0520    0.0000 C   0  0
   44.8500   -1.4640    0.0000 C   0  0
   44.1350   -1.0520    0.0000 C   0  0
   43.4210   -1.4640    0.0000 C   0  0
   42.7060   -1.0520    0.0000 C   0  0
   41.9920   -1.4640    0.0000 C   0  0
   41.2780   -1.0520    0.0000 C   0  0
   40.5630   -1.4640    0.0000 C   0  0
   39.8490   -1.0520    0.0000 C   0  0
   39.1340   -1.4640    0.0000 C   0  0
   38.4200   -1.0520    0.0000 C   0  0
   37.7050   -1.4640    0.0000 C   0  0
   36.9910   -1.0520    0.0000 C   0  0
   36.2760   -1.4640    0.0000 C   0  0
   35.5620   -1.0520    0.0000 C   0  0
   34.8470   -1.4640    0.0000 C   0  0
   34.8470   -2.2890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:1(11Z)/24:1(15Z))

> <Source_Id>
HMDB09278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15951

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   21.4660   -6.3140    0.0000 C   0  0
   20.7260   -6.6790    0.0000 C   0  0  1  0  0  0
   20.0400   -6.2220    0.0000 C   0  0
   22.1520   -6.7710    0.0000 O   0  0
   19.3000   -6.5880    0.0000 O   0  0
   20.6740   -7.5030    0.0000 O   0  0
   22.8920   -6.4050    0.0000 P   0  0
   23.2580   -7.1440    0.0000 O   0  0
   22.5260   -5.6660    0.0000 O   0  0
   23.6310   -6.0390    0.0000 O   0  0
   24.3180   -6.4960    0.0000 C   0  0
   25.0570   -6.1300    0.0000 C   0  0
   25.7440   -6.5880    0.0000 N   0  0
   13.2790  -11.1620    0.0000 C   0  0
   12.5930  -10.7040    0.0000 C   0  0
   12.6460   -9.8810    0.0000 C   0  0
   11.9590   -9.4240    0.0000 C   0  0
   12.0120   -8.6000    0.0000 C   0  0
   11.3250   -8.1430    0.0000 C   0  0
   11.3780   -7.3200    0.0000 C   0  0
   10.6910   -6.8620    0.0000 C   0  0
   10.7440   -6.0390    0.0000 C   0  0
   11.4840   -5.6730    0.0000 C   0  0
   12.1700   -6.1300    0.0000 C   0  0
   12.9100   -5.7650    0.0000 C   0  0
   13.5960   -6.2220    0.0000 C   0  0
   14.3360   -5.8560    0.0000 C   0  0
   15.0220   -6.3140    0.0000 C   0  0
   15.7620   -5.9480    0.0000 C   0  0
   16.4480   -6.4050    0.0000 C   0  0
   17.1880   -6.0390    0.0000 C   0  0
   17.8740   -6.4960    0.0000 C   0  0
   18.6140   -6.1300    0.0000 C   0  0
   18.6660   -5.3070    0.0000 O   0  0
   19.9340   -7.8690    0.0000 C   0  0
   19.8810   -8.6920    0.0000 C   0  0
   20.5680   -9.1490    0.0000 C   0  0
   20.5150   -9.9730    0.0000 C   0  0
   21.2020  -10.4300    0.0000 C   0  0
   21.1490  -11.2530    0.0000 C   0  0
   21.8350  -11.7110    0.0000 C   0  0
   21.7830  -12.5340    0.0000 C   0  0
   22.4690  -12.9910    0.0000 C   0  0
   22.4160  -13.8150    0.0000 C   0  0
   23.1030  -14.2720    0.0000 C   0  0
   23.0500  -15.0950    0.0000 C   0  0
   23.7370  -15.5530    0.0000 C   0  0
   23.6840  -16.3760    0.0000 C   0  0
   24.3700  -16.8340    0.0000 C   0  0
   24.3180  -17.6570    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:1(11Z)/dm16:0)

> <Source_Id>
HMDB09279

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15952

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   20.7680   -6.1680    0.0000 C   0  0
   20.0290   -6.5340    0.0000 C   0  0  1  0  0  0
   19.3420   -6.0770    0.0000 C   0  0
   21.4550   -6.6260    0.0000 O   0  0
   18.6030   -6.4420    0.0000 O   0  0
   19.9760   -7.3570    0.0000 O   0  0
   22.1940   -6.2600    0.0000 P   0  0
   22.5600   -6.9990    0.0000 O   0  0
   21.8280   -5.5200    0.0000 O   0  0
   22.9340   -5.8940    0.0000 O   0  0
   23.6200   -6.3510    0.0000 C   0  0
   24.3600   -5.9850    0.0000 C   0  0
   25.0460   -6.4420    0.0000 N   0  0
   12.5820  -11.0160    0.0000 C   0  0
   11.8950  -10.5590    0.0000 C   0  0
   11.9480   -9.7360    0.0000 C   0  0
   11.2610   -9.2780    0.0000 C   0  0
   11.3140   -8.4550    0.0000 C   0  0
   10.6280   -7.9980    0.0000 C   0  0
   10.6800   -7.1740    0.0000 C   0  0
    9.9940   -6.7170    0.0000 C   0  0
   10.0460   -5.8940    0.0000 C   0  0
   10.7860   -5.5280    0.0000 C   0  0
   11.4730   -5.9850    0.0000 C   0  0
   12.2120   -5.6190    0.0000 C   0  0
   12.8990   -6.0770    0.0000 C   0  0
   13.6380   -5.7110    0.0000 C   0  0
   14.3250   -6.1680    0.0000 C   0  0
   15.0640   -5.8020    0.0000 C   0  0
   15.7510   -6.2600    0.0000 C   0  0
   16.4900   -5.8940    0.0000 C   0  0
   17.1770   -6.3510    0.0000 C   0  0
   17.9160   -5.9850    0.0000 C   0  0
   17.9690   -5.1620    0.0000 O   0  0
   19.2360   -7.7230    0.0000 C   0  0
   19.1840   -8.5460    0.0000 C   0  0
   19.8700   -9.0040    0.0000 C   0  0
   19.8170   -9.8270    0.0000 C   0  0
   20.5040  -10.2850    0.0000 C   0  0
   20.4510  -11.1080    0.0000 C   0  0
   21.1380  -11.5650    0.0000 C   0  0
   21.0850  -12.3890    0.0000 C   0  0
   21.7720  -12.8460    0.0000 C   0  0
   21.7190  -13.6690    0.0000 C   0  0
   22.4050  -14.1270    0.0000 C   0  0
   22.3520  -14.9500    0.0000 C   0  0
   23.0390  -15.4070    0.0000 C   0  0
   22.9860  -16.2310    0.0000 C   0  0
   23.6730  -16.6880    0.0000 C   0  0
   23.6200  -17.5110    0.0000 C   0  0
   24.3070  -17.9690    0.0000 C   0  0
   24.2540  -18.7920    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:1(11Z)/dm18:0)

> <Source_Id>
HMDB09280

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15953

> <Molecular_Formula>
C43H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.598541

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   21.2580   -7.4140    0.0000 C   0  0
   20.5190   -7.7800    0.0000 C   0  0  1  0  0  0
   19.8320   -7.3230    0.0000 C   0  0
   21.9450   -7.8720    0.0000 O   0  0
   19.0930   -7.6880    0.0000 O   0  0
   20.4660   -8.6030    0.0000 O   0  0
   22.6840   -7.5060    0.0000 P   0  0
   23.0500   -8.2450    0.0000 O   0  0
   22.3180   -6.7660    0.0000 O   0  0
   23.4240   -7.1400    0.0000 O   0  0
   24.1100   -7.5970    0.0000 C   0  0
   24.8500   -7.2310    0.0000 C   0  0
   25.5360   -7.6880    0.0000 N   0  0
   13.0720  -12.2620    0.0000 C   0  0
   12.3850  -11.8050    0.0000 C   0  0
   12.4380  -10.9820    0.0000 C   0  0
   11.7520  -10.5240    0.0000 C   0  0
   11.8040   -9.7010    0.0000 C   0  0
   11.1180   -9.2440    0.0000 C   0  0
   11.1710   -8.4200    0.0000 C   0  0
   10.4840   -7.9630    0.0000 C   0  0
   10.5370   -7.1400    0.0000 C   0  0
   11.2760   -6.7740    0.0000 C   0  0
   11.9630   -7.2310    0.0000 C   0  0
   12.7020   -6.8650    0.0000 C   0  0
   13.3890   -7.3230    0.0000 C   0  0
   14.1280   -6.9570    0.0000 C   0  0
   14.8150   -7.4140    0.0000 C   0  0
   15.5540   -7.0480    0.0000 C   0  0
   16.2410   -7.5060    0.0000 C   0  0
   16.9800   -7.1400    0.0000 C   0  0
   17.6670   -7.5970    0.0000 C   0  0
   18.4060   -7.2310    0.0000 C   0  0
   18.4590   -6.4080    0.0000 O   0  0
   19.7270   -8.9690    0.0000 C   0  0
   19.6740   -9.7920    0.0000 C   0  0
   20.3600  -10.2500    0.0000 C   0  0
   21.1000   -9.8840    0.0000 C   0  0
   21.7860  -10.3410    0.0000 C   0  0
   22.5260   -9.9760    0.0000 C   0  0
   23.2120  -10.4330    0.0000 C   0  0
   23.9520  -10.0670    0.0000 C   0  0
   24.6380  -10.5240    0.0000 C   0  0
   25.3780  -10.1580    0.0000 C   0  0
   26.0640  -10.6160    0.0000 C   0  0
   26.0120  -11.4390    0.0000 C   0  0
   25.2720  -11.8050    0.0000 C   0  0
   24.5860  -11.3480    0.0000 C   0  0
   23.8460  -11.7140    0.0000 C   0  0
   23.1600  -11.2560    0.0000 C   0  0
   22.4200  -11.6220    0.0000 C   0  0
   21.7340  -11.1650    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:1(11Z)/dm18:1(11Z))

> <Source_Id>
HMDB09281

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
15954

> <Molecular_Formula>
C43H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.582891

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   21.6090   -7.1580    0.0000 C   0  0
   20.8690   -7.5240    0.0000 C   0  0  1  0  0  0
   20.1830   -7.0660    0.0000 C   0  0
   22.2950   -7.6150    0.0000 O   0  0
   19.4430   -7.4320    0.0000 O   0  0
   20.8160   -8.3470    0.0000 O   0  0
   23.0350   -7.2490    0.0000 P   0  0
   23.4000   -7.9890    0.0000 O   0  0
   22.6690   -6.5100    0.0000 O   0  0
   23.7740   -6.8840    0.0000 O   0  0
   24.4610   -7.3410    0.0000 C   0  0
   25.2000   -6.9750    0.0000 C   0  0
   25.8870   -7.4320    0.0000 N   0  0
   13.4220  -12.0060    0.0000 C   0  0
   12.7360  -11.5490    0.0000 C   0  0
   12.7880  -10.7260    0.0000 C   0  0
   12.1020  -10.2680    0.0000 C   0  0
   12.1550   -9.4450    0.0000 C   0  0
   11.4680   -8.9880    0.0000 C   0  0
   11.5210   -8.1640    0.0000 C   0  0
   10.8340   -7.7070    0.0000 C   0  0
   10.8870   -6.8840    0.0000 C   0  0
   11.6260   -6.5180    0.0000 C   0  0
   12.3130   -6.9750    0.0000 C   0  0
   13.0520   -6.6090    0.0000 C   0  0
   13.7390   -7.0660    0.0000 C   0  0
   14.4780   -6.7010    0.0000 C   0  0
   15.1650   -7.1580    0.0000 C   0  0
   15.9050   -6.7920    0.0000 C   0  0
   16.5910   -7.2490    0.0000 C   0  0
   17.3310   -6.8840    0.0000 C   0  0
   18.0170   -7.3410    0.0000 C   0  0
   18.7570   -6.9750    0.0000 C   0  0
   18.8090   -6.1520    0.0000 O   0  0
   20.0770   -8.7130    0.0000 C   0  0
   20.0240   -9.5360    0.0000 C   0  0
   20.7110   -9.9940    0.0000 C   0  0
   21.4500   -9.6280    0.0000 C   0  0
   22.1370  -10.0850    0.0000 C   0  0
   22.8760   -9.7190    0.0000 C   0  0
   23.5630  -10.1770    0.0000 C   0  0
   24.3020   -9.8110    0.0000 C   0  0
   24.9890  -10.2680    0.0000 C   0  0
   24.9360  -11.0920    0.0000 C   0  0
   24.1960  -11.4580    0.0000 C   0  0
   23.5100  -11.0000    0.0000 C   0  0
   22.7700  -11.3660    0.0000 C   0  0
   22.0840  -10.9090    0.0000 C   0  0
   21.3440  -11.2740    0.0000 C   0  0
   20.6580  -10.8170    0.0000 C   0  0
   19.9180  -11.1830    0.0000 C   0  0
   19.2320  -10.7260    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:1(11Z)/dm18:1(9Z))

> <Source_Id>
HMDB09282

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:1(11Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
15955

> <Molecular_Formula>
C43H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.582891

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   31.0760   -7.0090    0.0000 C   0  0
   31.0760   -7.8340    0.0000 C   0  0  1  0  0  0
   30.3620   -8.2460    0.0000 C   0  0
   31.7910   -6.5960    0.0000 O   0  0
   29.6470   -7.8340    0.0000 O   0  0
   31.7910   -8.2460    0.0000 O   0  0
   31.7910   -5.7710    0.0000 P   0  0
   30.9660   -5.7710    0.0000 O   0  0
   32.6160   -5.7710    0.0000 O   0  0
   31.7910   -4.9460    0.0000 O   0  0
   32.5050   -4.5340    0.0000 C   0  0
   32.5050   -3.7090    0.0000 C   0  0
   33.2200   -3.2960    0.0000 N   0  0
   25.3600  -12.7840    0.0000 C   0  0
   25.3600  -11.9590    0.0000 C   0  0
   24.6460  -11.5460    0.0000 C   0  0
   24.6460  -10.7210    0.0000 C   0  0
   23.9310  -10.3090    0.0000 C   0  0
   23.2170  -10.7210    0.0000 C   0  0
   22.5020  -10.3090    0.0000 C   0  0
   22.5020   -9.4840    0.0000 C   0  0
   21.7880   -9.0710    0.0000 C   0  0
   21.7880   -8.2460    0.0000 C   0  0
   22.5020   -7.8340    0.0000 C   0  0
   23.2170   -8.2460    0.0000 C   0  0
   23.9310   -7.8340    0.0000 C   0  0
   24.6460   -8.2460    0.0000 C   0  0
   25.3600   -7.8340    0.0000 C   0  0
   26.0750   -8.2460    0.0000 C   0  0
   26.7890   -7.8340    0.0000 C   0  0
   27.5040   -8.2460    0.0000 C   0  0
   28.2180   -7.8340    0.0000 C   0  0
   28.9330   -8.2460    0.0000 C   0  0
   28.9330   -9.0710    0.0000 O   0  0
   41.7930   -8.2460    0.0000 C   0  0
   41.0790   -7.8340    0.0000 C   0  0
   40.3640   -8.2460    0.0000 C   0  0
   39.6500   -7.8340    0.0000 C   0  0
   38.9350   -8.2460    0.0000 C   0  0
   38.2210   -7.8340    0.0000 C   0  0
   37.5060   -8.2460    0.0000 C   0  0
   36.7920   -7.8340    0.0000 C   0  0
   36.0770   -8.2460    0.0000 C   0  0
   35.3630   -7.8340    0.0000 C   0  0
   34.6480   -8.2460    0.0000 C   0  0
   33.9340   -7.8340    0.0000 C   0  0
   33.2200   -8.2460    0.0000 C   0  0
   32.5050   -7.8340    0.0000 C   0  0
   32.5050   -7.0090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/14:0)

> <Source_Id>
HMDB09283

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15956

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   29.5040   -2.6490    0.0000 C   0  0
   29.5040   -1.8240    0.0000 C   0  0  1  0  0  0
   28.7890   -1.4120    0.0000 C   0  0
   28.7890   -3.0620    0.0000 O   0  0
   28.0750   -1.8240    0.0000 O   0  0
   30.2180   -1.4120    0.0000 O   0  0
   28.7890   -3.8870    0.0000 P   0  0
   29.6140   -3.8870    0.0000 O   0  0
   27.9640   -3.8870    0.0000 O   0  0
   28.7890   -4.7120    0.0000 O   0  0
   28.0750   -5.1240    0.0000 C   0  0
   28.0750   -5.9490    0.0000 C   0  0
   27.3600   -6.3620    0.0000 N   0  0
   22.3590   -4.2990    0.0000 C   0  0
   21.6440   -3.8870    0.0000 C   0  0
   20.9300   -4.2990    0.0000 C   0  0
   20.2160   -3.8870    0.0000 C   0  0
   19.5010   -4.2990    0.0000 C   0  0
   18.7870   -3.8870    0.0000 C   0  0
   18.7870   -3.0620    0.0000 C   0  0
   19.5010   -2.6490    0.0000 C   0  0
   19.5010   -1.8240    0.0000 C   0  0
   20.2160   -1.4120    0.0000 C   0  0
   20.9300   -1.8240    0.0000 C   0  0
   21.6440   -1.4120    0.0000 C   0  0
   22.3590   -1.8240    0.0000 C   0  0
   23.0730   -1.4120    0.0000 C   0  0
   23.7880   -1.8240    0.0000 C   0  0
   24.5020   -1.4120    0.0000 C   0  0
   25.2170   -1.8240    0.0000 C   0  0
   25.9310   -1.4120    0.0000 C   0  0
   26.6460   -1.8240    0.0000 C   0  0
   27.3600   -1.4120    0.0000 C   0  0
   27.3600   -0.5870    0.0000 O   0  0
   35.9340    1.0630    0.0000 C   0  0
   36.6480    0.6510    0.0000 C   0  0
   36.6480   -0.1740    0.0000 C   0  0
   37.3630   -0.5870    0.0000 C   0  0
   37.3630   -1.4120    0.0000 C   0  0
   36.6480   -1.8240    0.0000 C   0  0
   35.9340   -1.4120    0.0000 C   0  0
   35.2190   -1.8240    0.0000 C   0  0
   34.5050   -1.4120    0.0000 C   0  0
   33.7900   -1.8240    0.0000 C   0  0
   33.0760   -1.4120    0.0000 C   0  0
   32.3620   -1.8240    0.0000 C   0  0
   31.6470   -1.4120    0.0000 C   0  0
   30.9330   -1.8240    0.0000 C   0  0
   30.9330   -2.6490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/14:1(9Z))

> <Source_Id>
HMDB09284

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15957

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   29.8400   -2.5530    0.0000 C   0  0
   29.8400   -1.7280    0.0000 C   0  0  1  0  0  0
   29.1250   -1.3160    0.0000 C   0  0
   29.1250   -2.9660    0.0000 O   0  0
   28.4110   -1.7280    0.0000 O   0  0
   30.5540   -1.3160    0.0000 O   0  0
   29.1250   -3.7900    0.0000 P   0  0
   29.9500   -3.7900    0.0000 O   0  0
   28.3000   -3.7900    0.0000 O   0  0
   29.1250   -4.6160    0.0000 O   0  0
   28.4110   -5.0280    0.0000 C   0  0
   28.4110   -5.8530    0.0000 C   0  0
   27.6960   -6.2660    0.0000 N   0  0
   22.6950   -4.2030    0.0000 C   0  0
   21.9810   -3.7900    0.0000 C   0  0
   21.2660   -4.2030    0.0000 C   0  0
   20.5520   -3.7900    0.0000 C   0  0
   19.8370   -4.2030    0.0000 C   0  0
   19.1230   -3.7900    0.0000 C   0  0
   19.1230   -2.9660    0.0000 C   0  0
   19.8370   -2.5530    0.0000 C   0  0
   19.8370   -1.7280    0.0000 C   0  0
   20.5520   -1.3160    0.0000 C   0  0
   21.2660   -1.7280    0.0000 C   0  0
   21.9810   -1.3160    0.0000 C   0  0
   22.6950   -1.7280    0.0000 C   0  0
   23.4100   -1.3160    0.0000 C   0  0
   24.1240   -1.7280    0.0000 C   0  0
   24.8390   -1.3160    0.0000 C   0  0
   25.5530   -1.7280    0.0000 C   0  0
   26.2680   -1.3160    0.0000 C   0  0
   26.9820   -1.7280    0.0000 C   0  0
   27.6960   -1.3160    0.0000 C   0  0
   27.6960   -0.4900    0.0000 O   0  0
   41.2710   -1.7280    0.0000 C   0  0
   40.5570   -1.3160    0.0000 C   0  0
   39.8420   -1.7280    0.0000 C   0  0
   39.1280   -1.3160    0.0000 C   0  0
   38.4140   -1.7280    0.0000 C   0  0
   37.6990   -1.3160    0.0000 C   0  0
   36.9850   -1.7280    0.0000 C   0  0
   36.2700   -1.3160    0.0000 C   0  0
   35.5560   -1.7280    0.0000 C   0  0
   34.8410   -1.3160    0.0000 C   0  0
   34.1270   -1.7280    0.0000 C   0  0
   33.4120   -1.3160    0.0000 C   0  0
   32.6980   -1.7280    0.0000 C   0  0
   31.9830   -1.3160    0.0000 C   0  0
   31.2690   -1.7280    0.0000 C   0  0
   31.2690   -2.5530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/15:0)

> <Source_Id>
HMDB09285

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15958

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.2340   -7.2820    0.0000 C   0  0
   31.2340   -8.1070    0.0000 C   0  0  1  0  0  0
   30.5190   -8.5190    0.0000 C   0  0
   31.9480   -6.8690    0.0000 O   0  0
   29.8050   -8.1070    0.0000 O   0  0
   31.9480   -8.5190    0.0000 O   0  0
   31.9480   -6.0440    0.0000 P   0  0
   31.1230   -6.0440    0.0000 O   0  0
   32.7730   -6.0440    0.0000 O   0  0
   31.9480   -5.2190    0.0000 O   0  0
   32.6620   -4.8070    0.0000 C   0  0
   32.6620   -3.9820    0.0000 C   0  0
   33.3770   -3.5690    0.0000 N   0  0
   25.5180  -13.0570    0.0000 C   0  0
   25.5180  -12.2320    0.0000 C   0  0
   24.8030  -11.8190    0.0000 C   0  0
   24.8030  -10.9940    0.0000 C   0  0
   24.0890  -10.5820    0.0000 C   0  0
   23.3740  -10.9940    0.0000 C   0  0
   22.6600  -10.5820    0.0000 C   0  0
   22.6600   -9.7570    0.0000 C   0  0
   21.9450   -9.3440    0.0000 C   0  0
   21.9450   -8.5190    0.0000 C   0  0
   22.6600   -8.1070    0.0000 C   0  0
   23.3740   -8.5190    0.0000 C   0  0
   24.0890   -8.1070    0.0000 C   0  0
   24.8030   -8.5190    0.0000 C   0  0
   25.5180   -8.1070    0.0000 C   0  0
   26.2320   -8.5190    0.0000 C   0  0
   26.9470   -8.1070    0.0000 C   0  0
   27.6610   -8.5190    0.0000 C   0  0
   28.3760   -8.1070    0.0000 C   0  0
   29.0900   -8.5190    0.0000 C   0  0
   29.0900   -9.3440    0.0000 O   0  0
   43.3800   -8.5190    0.0000 C   0  0
   42.6650   -8.1070    0.0000 C   0  0
   41.9510   -8.5190    0.0000 C   0  0
   41.2360   -8.1070    0.0000 C   0  0
   40.5220   -8.5190    0.0000 C   0  0
   39.8070   -8.1070    0.0000 C   0  0
   39.0930   -8.5190    0.0000 C   0  0
   38.3780   -8.1070    0.0000 C   0  0
   37.6640   -8.5190    0.0000 C   0  0
   36.9490   -8.1070    0.0000 C   0  0
   36.2350   -8.5190    0.0000 C   0  0
   35.5200   -8.1070    0.0000 C   0  0
   34.8060   -8.5190    0.0000 C   0  0
   34.0910   -8.1070    0.0000 C   0  0
   33.3770   -8.5190    0.0000 C   0  0
   32.6620   -8.1070    0.0000 C   0  0
   32.6620   -7.2820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/16:0)

> <Source_Id>
HMDB09286

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15959

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.4160   -2.3860    0.0000 C   0  0
   29.4160   -1.5610    0.0000 C   0  0  1  0  0  0
   28.7020   -1.1490    0.0000 C   0  0
   28.7020   -2.7990    0.0000 O   0  0
   27.9870   -1.5610    0.0000 O   0  0
   30.1310   -1.1490    0.0000 O   0  0
   28.7020   -3.6240    0.0000 P   0  0
   29.5270   -3.6240    0.0000 O   0  0
   27.8770   -3.6240    0.0000 O   0  0
   28.7020   -4.4490    0.0000 O   0  0
   27.9870   -4.8610    0.0000 C   0  0
   27.9870   -5.6860    0.0000 C   0  0
   27.2730   -6.0990    0.0000 N   0  0
   22.2720   -4.0360    0.0000 C   0  0
   21.5570   -3.6240    0.0000 C   0  0
   20.8430   -4.0360    0.0000 C   0  0
   20.1280   -3.6240    0.0000 C   0  0
   19.4140   -4.0360    0.0000 C   0  0
   18.6990   -3.6240    0.0000 C   0  0
   18.6990   -2.7990    0.0000 C   0  0
   19.4140   -2.3860    0.0000 C   0  0
   19.4140   -1.5610    0.0000 C   0  0
   20.1280   -1.1490    0.0000 C   0  0
   20.8430   -1.5610    0.0000 C   0  0
   21.5570   -1.1490    0.0000 C   0  0
   22.2720   -1.5610    0.0000 C   0  0
   22.9860   -1.1490    0.0000 C   0  0
   23.7010   -1.5610    0.0000 C   0  0
   24.4150   -1.1490    0.0000 C   0  0
   25.1300   -1.5610    0.0000 C   0  0
   25.8440   -1.1490    0.0000 C   0  0
   26.5580   -1.5610    0.0000 C   0  0
   27.2730   -1.1490    0.0000 C   0  0
   27.2730   -0.3240    0.0000 O   0  0
   35.1320    2.5640    0.0000 C   0  0
   35.8470    2.1510    0.0000 C   0  0
   35.8470    1.3260    0.0000 C   0  0
   36.5610    0.9140    0.0000 C   0  0
   36.5610    0.0890    0.0000 C   0  0
   37.2760   -0.3240    0.0000 C   0  0
   37.2760   -1.1490    0.0000 C   0  0
   36.5610   -1.5610    0.0000 C   0  0
   35.8470   -1.1490    0.0000 C   0  0
   35.1320   -1.5610    0.0000 C   0  0
   34.4180   -1.1490    0.0000 C   0  0
   33.7030   -1.5610    0.0000 C   0  0
   32.9890   -1.1490    0.0000 C   0  0
   32.2740   -1.5610    0.0000 C   0  0
   31.5600   -1.1490    0.0000 C   0  0
   30.8450   -1.5610    0.0000 C   0  0
   30.8450   -2.3860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/16:1(9Z))

> <Source_Id>
HMDB09287

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15960

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.3720   -7.5610    0.0000 C   0  0
   31.3720   -8.3860    0.0000 C   0  0  1  0  0  0
   30.6580   -8.7990    0.0000 C   0  0
   32.0870   -7.1490    0.0000 O   0  0
   29.9430   -8.3860    0.0000 O   0  0
   32.0870   -8.7990    0.0000 O   0  0
   32.0870   -6.3240    0.0000 P   0  0
   31.2620   -6.3240    0.0000 O   0  0
   32.9120   -6.3240    0.0000 O   0  0
   32.0870   -5.4990    0.0000 O   0  0
   32.8010   -5.0860    0.0000 C   0  0
   32.8010   -4.2610    0.0000 C   0  0
   33.5160   -3.8490    0.0000 N   0  0
   25.6560  -13.3360    0.0000 C   0  0
   25.6560  -12.5110    0.0000 C   0  0
   24.9420  -12.0990    0.0000 C   0  0
   24.9420  -11.2740    0.0000 C   0  0
   24.2270  -10.8610    0.0000 C   0  0
   23.5130  -11.2740    0.0000 C   0  0
   22.7980  -10.8610    0.0000 C   0  0
   22.7980  -10.0360    0.0000 C   0  0
   22.0840   -9.6240    0.0000 C   0  0
   22.0840   -8.7990    0.0000 C   0  0
   22.7980   -8.3860    0.0000 C   0  0
   23.5130   -8.7990    0.0000 C   0  0
   24.2270   -8.3860    0.0000 C   0  0
   24.9420   -8.7990    0.0000 C   0  0
   25.6560   -8.3860    0.0000 C   0  0
   26.3710   -8.7990    0.0000 C   0  0
   27.0850   -8.3860    0.0000 C   0  0
   27.8000   -8.7990    0.0000 C   0  0
   28.5140   -8.3860    0.0000 C   0  0
   29.2290   -8.7990    0.0000 C   0  0
   29.2290   -9.6240    0.0000 O   0  0
   44.9470   -8.7990    0.0000 C   0  0
   44.2330   -8.3860    0.0000 C   0  0
   43.5180   -8.7990    0.0000 C   0  0
   42.8040   -8.3860    0.0000 C   0  0
   42.0890   -8.7990    0.0000 C   0  0
   41.3750   -8.3860    0.0000 C   0  0
   40.6600   -8.7990    0.0000 C   0  0
   39.9460   -8.3860    0.0000 C   0  0
   39.2310   -8.7990    0.0000 C   0  0
   38.5170   -8.3860    0.0000 C   0  0
   37.8020   -8.7990    0.0000 C   0  0
   37.0880   -8.3860    0.0000 C   0  0
   36.3730   -8.7990    0.0000 C   0  0
   35.6590   -8.3860    0.0000 C   0  0
   34.9440   -8.7990    0.0000 C   0  0
   34.2300   -8.3860    0.0000 C   0  0
   33.5160   -8.7990    0.0000 C   0  0
   32.8010   -8.3860    0.0000 C   0  0
   32.8010   -7.5610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:0)

> <Source_Id>
HMDB09288

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15961

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.5800   -2.1290    0.0000 C   0  0
   29.5800   -1.3040    0.0000 C   0  0  1  0  0  0
   28.8660   -0.8920    0.0000 C   0  0
   28.8660   -2.5420    0.0000 O   0  0
   28.1520   -1.3040    0.0000 O   0  0
   30.2950   -0.8920    0.0000 O   0  0
   28.8660   -3.3670    0.0000 P   0  0
   29.6910   -3.3670    0.0000 O   0  0
   28.0410   -3.3670    0.0000 O   0  0
   28.8660   -4.1920    0.0000 O   0  0
   28.1520   -4.6040    0.0000 C   0  0
   28.1520   -5.4290    0.0000 C   0  0
   27.4370   -5.8420    0.0000 N   0  0
   22.4360   -3.7790    0.0000 C   0  0
   21.7210   -3.3670    0.0000 C   0  0
   21.0070   -3.7790    0.0000 C   0  0
   20.2920   -3.3670    0.0000 C   0  0
   19.5780   -3.7790    0.0000 C   0  0
   18.8640   -3.3670    0.0000 C   0  0
   18.8640   -2.5420    0.0000 C   0  0
   19.5780   -2.1290    0.0000 C   0  0
   19.5780   -1.3040    0.0000 C   0  0
   20.2920   -0.8920    0.0000 C   0  0
   21.0070   -1.3040    0.0000 C   0  0
   21.7210   -0.8920    0.0000 C   0  0
   22.4360   -1.3040    0.0000 C   0  0
   23.1500   -0.8920    0.0000 C   0  0
   23.8650   -1.3040    0.0000 C   0  0
   24.5790   -0.8920    0.0000 C   0  0
   25.2940   -1.3040    0.0000 C   0  0
   26.0080   -0.8920    0.0000 C   0  0
   26.7230   -1.3040    0.0000 C   0  0
   27.4370   -0.8920    0.0000 C   0  0
   27.4370   -0.0670    0.0000 O   0  0
   36.7250    2.8210    0.0000 C   0  0
   37.4400    2.4080    0.0000 C   0  0
   37.4400    1.5830    0.0000 C   0  0
   38.1540    1.1710    0.0000 C   0  0
   38.1540    0.3460    0.0000 C   0  0
   38.8690   -0.0670    0.0000 C   0  0
   38.8690   -0.8920    0.0000 C   0  0
   38.1540   -1.3040    0.0000 C   0  0
   37.4400   -0.8920    0.0000 C   0  0
   36.7250   -1.3040    0.0000 C   0  0
   36.0110   -0.8920    0.0000 C   0  0
   35.2960   -1.3040    0.0000 C   0  0
   34.5820   -0.8920    0.0000 C   0  0
   33.8670   -1.3040    0.0000 C   0  0
   33.1530   -0.8920    0.0000 C   0  0
   32.4380   -1.3040    0.0000 C   0  0
   31.7240   -0.8920    0.0000 C   0  0
   31.0100   -1.3040    0.0000 C   0  0
   31.0100   -2.1290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB09289

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15962

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.2370   -2.1160    0.0000 C   0  0
   29.2370   -1.2910    0.0000 C   0  0  1  0  0  0
   28.5220   -0.8790    0.0000 C   0  0
   28.5220   -2.5290    0.0000 O   0  0
   27.8080   -1.2910    0.0000 O   0  0
   29.9510   -0.8790    0.0000 O   0  0
   28.5220   -3.3540    0.0000 P   0  0
   29.3470   -3.3540    0.0000 O   0  0
   27.6970   -3.3540    0.0000 O   0  0
   28.5220   -4.1790    0.0000 O   0  0
   27.8080   -4.5910    0.0000 C   0  0
   27.8080   -5.4160    0.0000 C   0  0
   27.0930   -5.8290    0.0000 N   0  0
   22.0920   -3.7660    0.0000 C   0  0
   21.3780   -3.3540    0.0000 C   0  0
   20.6630   -3.7660    0.0000 C   0  0
   19.9490   -3.3540    0.0000 C   0  0
   19.2340   -3.7660    0.0000 C   0  0
   18.5200   -3.3540    0.0000 C   0  0
   18.5200   -2.5290    0.0000 C   0  0
   19.2340   -2.1160    0.0000 C   0  0
   19.2340   -1.2910    0.0000 C   0  0
   19.9490   -0.8790    0.0000 C   0  0
   20.6630   -1.2910    0.0000 C   0  0
   21.3780   -0.8790    0.0000 C   0  0
   22.0920   -1.2910    0.0000 C   0  0
   22.8060   -0.8790    0.0000 C   0  0
   23.5210   -1.2910    0.0000 C   0  0
   24.2360   -0.8790    0.0000 C   0  0
   24.9500   -1.2910    0.0000 C   0  0
   25.6640   -0.8790    0.0000 C   0  0
   26.3790   -1.2910    0.0000 C   0  0
   27.0930   -0.8790    0.0000 C   0  0
   27.0930   -0.0540    0.0000 O   0  0
   34.2380    4.0710    0.0000 C   0  0
   34.9530    3.6590    0.0000 C   0  0
   34.9530    2.8340    0.0000 C   0  0
   35.6670    2.4210    0.0000 C   0  0
   35.6670    1.5960    0.0000 C   0  0
   36.3820    1.1840    0.0000 C   0  0
   36.3820    0.3590    0.0000 C   0  0
   37.0960   -0.0540    0.0000 C   0  0
   37.0960   -0.8790    0.0000 C   0  0
   36.3820   -1.2910    0.0000 C   0  0
   35.6670   -0.8790    0.0000 C   0  0
   34.9530   -1.2910    0.0000 C   0  0
   34.2380   -0.8790    0.0000 C   0  0
   33.5240   -1.2910    0.0000 C   0  0
   32.8090   -0.8790    0.0000 C   0  0
   32.0950   -1.2910    0.0000 C   0  0
   31.3800   -0.8790    0.0000 C   0  0
   30.6660   -1.2910    0.0000 C   0  0
   30.6660   -2.1160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB09290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15963

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.3970   -2.1820    0.0000 C   0  0
   29.3970   -1.3570    0.0000 C   0  0  1  0  0  0
   28.6830   -0.9450    0.0000 C   0  0
   28.6830   -2.5950    0.0000 O   0  0
   27.9680   -1.3570    0.0000 O   0  0
   30.1120   -0.9450    0.0000 O   0  0
   28.6830   -3.4200    0.0000 P   0  0
   29.5080   -3.4200    0.0000 O   0  0
   27.8580   -3.4200    0.0000 O   0  0
   28.6830   -4.2450    0.0000 O   0  0
   27.9680   -4.6570    0.0000 C   0  0
   27.9680   -5.4820    0.0000 C   0  0
   27.2540   -5.8950    0.0000 N   0  0
   22.2520   -3.8320    0.0000 C   0  0
   21.5380   -3.4200    0.0000 C   0  0
   20.8240   -3.8320    0.0000 C   0  0
   20.1090   -3.4200    0.0000 C   0  0
   19.3950   -3.8320    0.0000 C   0  0
   18.6800   -3.4200    0.0000 C   0  0
   18.6800   -2.5950    0.0000 C   0  0
   19.3950   -2.1820    0.0000 C   0  0
   19.3950   -1.3570    0.0000 C   0  0
   20.1090   -0.9450    0.0000 C   0  0
   20.8240   -1.3570    0.0000 C   0  0
   21.5380   -0.9450    0.0000 C   0  0
   22.2520   -1.3570    0.0000 C   0  0
   22.9670   -0.9450    0.0000 C   0  0
   23.6810   -1.3570    0.0000 C   0  0
   24.3960   -0.9450    0.0000 C   0  0
   25.1100   -1.3570    0.0000 C   0  0
   25.8250   -0.9450    0.0000 C   0  0
   26.5390   -1.3570    0.0000 C   0  0
   27.2540   -0.9450    0.0000 C   0  0
   27.2540   -0.1200    0.0000 O   0  0
   34.3980    1.5300    0.0000 C   0  0
   35.1130    1.1180    0.0000 C   0  0
   35.8270    1.5300    0.0000 C   0  0
   36.5420    1.1180    0.0000 C   0  0
   37.2560    1.5300    0.0000 C   0  0
   37.9710    1.1180    0.0000 C   0  0
   37.9710    0.2930    0.0000 C   0  0
   37.2560   -0.1200    0.0000 C   0  0
   37.2560   -0.9450    0.0000 C   0  0
   36.5420   -1.3570    0.0000 C   0  0
   35.8270   -0.9450    0.0000 C   0  0
   35.1130   -1.3570    0.0000 C   0  0
   34.3980   -0.9450    0.0000 C   0  0
   33.6840   -1.3570    0.0000 C   0  0
   32.9700   -0.9450    0.0000 C   0  0
   32.2550   -1.3570    0.0000 C   0  0
   31.5410   -0.9450    0.0000 C   0  0
   30.8260   -1.3570    0.0000 C   0  0
   30.8260   -2.1820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09291

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15964

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.7080   -6.6140    0.0000 C   0  0
   30.7080   -7.4390    0.0000 C   0  0  1  0  0  0
   29.9930   -7.8520    0.0000 C   0  0
   31.4220   -6.2020    0.0000 O   0  0
   29.2790   -7.4390    0.0000 O   0  0
   31.4220   -7.8520    0.0000 O   0  0
   31.4220   -5.3770    0.0000 P   0  0
   30.5970   -5.3770    0.0000 O   0  0
   32.2470   -5.3770    0.0000 O   0  0
   31.4220   -4.5520    0.0000 O   0  0
   32.1360   -4.1390    0.0000 C   0  0
   32.1360   -3.3140    0.0000 C   0  0
   32.8510   -2.9020    0.0000 N   0  0
   24.9920  -12.3890    0.0000 C   0  0
   24.9920  -11.5640    0.0000 C   0  0
   24.2770  -11.1520    0.0000 C   0  0
   24.2770  -10.3270    0.0000 C   0  0
   23.5630   -9.9140    0.0000 C   0  0
   22.8480  -10.3270    0.0000 C   0  0
   22.1340   -9.9140    0.0000 C   0  0
   22.1340   -9.0890    0.0000 C   0  0
   21.4190   -8.6770    0.0000 C   0  0
   21.4190   -7.8520    0.0000 C   0  0
   22.1340   -7.4390    0.0000 C   0  0
   22.8480   -7.8520    0.0000 C   0  0
   23.5630   -7.4390    0.0000 C   0  0
   24.2770   -7.8520    0.0000 C   0  0
   24.9920   -7.4390    0.0000 C   0  0
   25.7060   -7.8520    0.0000 C   0  0
   26.4210   -7.4390    0.0000 C   0  0
   27.1350   -7.8520    0.0000 C   0  0
   27.8500   -7.4390    0.0000 C   0  0
   28.5640   -7.8520    0.0000 C   0  0
   28.5640   -8.6770    0.0000 O   0  0
   33.5650   -6.6140    0.0000 C   0  0
   34.2800   -6.2020    0.0000 C   0  0
   34.2800   -5.3770    0.0000 C   0  0
   34.9940   -4.9640    0.0000 C   0  0
   34.9940   -4.1390    0.0000 C   0  0
   35.7090   -3.7270    0.0000 C   0  0
   36.4230   -4.1390    0.0000 C   0  0
   36.4230   -4.9640    0.0000 C   0  0
   37.1380   -5.3770    0.0000 C   0  0
   37.1380   -6.2020    0.0000 C   0  0
   36.4230   -6.6140    0.0000 C   0  0
   36.4230   -7.4390    0.0000 C   0  0
   35.7090   -7.8520    0.0000 C   0  0
   34.9940   -7.4390    0.0000 C   0  0
   34.2800   -7.8520    0.0000 C   0  0
   33.5650   -7.4390    0.0000 C   0  0
   32.8510   -7.8520    0.0000 C   0  0
   32.1360   -7.4390    0.0000 C   0  0
   32.1360   -6.6140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09292

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15965

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.3970   -2.0840    0.0000 C   0  0
   29.3970   -1.2590    0.0000 C   0  0  1  0  0  0
   28.6830   -0.8460    0.0000 C   0  0
   28.6830   -2.4960    0.0000 O   0  0
   27.9680   -1.2590    0.0000 O   0  0
   30.1120   -0.8460    0.0000 O   0  0
   28.6830   -3.3220    0.0000 P   0  0
   29.5080   -3.3220    0.0000 O   0  0
   27.8580   -3.3220    0.0000 O   0  0
   28.6830   -4.1460    0.0000 O   0  0
   27.9680   -4.5590    0.0000 C   0  0
   27.9680   -5.3840    0.0000 C   0  0
   27.2540   -5.7960    0.0000 N   0  0
   22.2520   -3.7340    0.0000 C   0  0
   21.5380   -3.3220    0.0000 C   0  0
   20.8240   -3.7340    0.0000 C   0  0
   20.1090   -3.3220    0.0000 C   0  0
   19.3950   -3.7340    0.0000 C   0  0
   18.6800   -3.3220    0.0000 C   0  0
   18.6800   -2.4960    0.0000 C   0  0
   19.3950   -2.0840    0.0000 C   0  0
   19.3950   -1.2590    0.0000 C   0  0
   20.1090   -0.8460    0.0000 C   0  0
   20.8240   -1.2590    0.0000 C   0  0
   21.5380   -0.8460    0.0000 C   0  0
   22.2520   -1.2590    0.0000 C   0  0
   22.9670   -0.8460    0.0000 C   0  0
   23.6810   -1.2590    0.0000 C   0  0
   24.3960   -0.8460    0.0000 C   0  0
   25.1100   -1.2590    0.0000 C   0  0
   25.8250   -0.8460    0.0000 C   0  0
   26.5390   -1.2590    0.0000 C   0  0
   27.2540   -0.8460    0.0000 C   0  0
   27.2540   -0.0220    0.0000 O   0  0
   35.1130    2.8660    0.0000 C   0  0
   35.8270    2.4540    0.0000 C   0  0
   36.5420    2.8660    0.0000 C   0  0
   37.2560    2.4540    0.0000 C   0  0
   37.2560    1.6280    0.0000 C   0  0
   37.9710    1.2160    0.0000 C   0  0
   37.9710    0.3910    0.0000 C   0  0
   37.2560   -0.0220    0.0000 C   0  0
   37.2560   -0.8460    0.0000 C   0  0
   36.5420   -1.2590    0.0000 C   0  0
   35.8270   -0.8460    0.0000 C   0  0
   35.1130   -1.2590    0.0000 C   0  0
   34.3980   -0.8460    0.0000 C   0  0
   33.6840   -1.2590    0.0000 C   0  0
   32.9700   -0.8460    0.0000 C   0  0
   32.2550   -1.2590    0.0000 C   0  0
   31.5410   -0.8460    0.0000 C   0  0
   30.8260   -1.2590    0.0000 C   0  0
   30.8260   -2.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09293

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15966

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.7080   -6.5010    0.0000 C   0  0
   30.7080   -7.3260    0.0000 C   0  0  1  0  0  0
   29.9930   -7.7380    0.0000 C   0  0
   31.4220   -6.0880    0.0000 O   0  0
   29.2790   -7.3260    0.0000 O   0  0
   31.4220   -7.7380    0.0000 O   0  0
   31.4220   -5.2630    0.0000 P   0  0
   30.5970   -5.2630    0.0000 O   0  0
   32.2470   -5.2630    0.0000 O   0  0
   31.4220   -4.4380    0.0000 O   0  0
   32.1360   -4.0260    0.0000 C   0  0
   32.1360   -3.2010    0.0000 C   0  0
   32.8510   -2.7880    0.0000 N   0  0
   24.9920  -12.2760    0.0000 C   0  0
   24.9920  -11.4510    0.0000 C   0  0
   24.2770  -11.0380    0.0000 C   0  0
   24.2770  -10.2130    0.0000 C   0  0
   23.5630   -9.8010    0.0000 C   0  0
   22.8480  -10.2130    0.0000 C   0  0
   22.1340   -9.8010    0.0000 C   0  0
   22.1340   -8.9760    0.0000 C   0  0
   21.4190   -8.5630    0.0000 C   0  0
   21.4190   -7.7380    0.0000 C   0  0
   22.1340   -7.3260    0.0000 C   0  0
   22.8480   -7.7380    0.0000 C   0  0
   23.5630   -7.3260    0.0000 C   0  0
   24.2770   -7.7380    0.0000 C   0  0
   24.9920   -7.3260    0.0000 C   0  0
   25.7060   -7.7380    0.0000 C   0  0
   26.4210   -7.3260    0.0000 C   0  0
   27.1350   -7.7380    0.0000 C   0  0
   27.8500   -7.3260    0.0000 C   0  0
   28.5640   -7.7380    0.0000 C   0  0
   28.5640   -8.5630    0.0000 O   0  0
   32.8510   -5.2630    0.0000 C   0  0
   33.5650   -4.8510    0.0000 C   0  0
   33.5650   -4.0260    0.0000 C   0  0
   34.2800   -3.6130    0.0000 C   0  0
   34.9940   -4.0260    0.0000 C   0  0
   35.7090   -3.6130    0.0000 C   0  0
   36.4230   -4.0260    0.0000 C   0  0
   36.4230   -4.8510    0.0000 C   0  0
   37.1380   -5.2630    0.0000 C   0  0
   37.1380   -6.0880    0.0000 C   0  0
   36.4230   -6.5010    0.0000 C   0  0
   36.4230   -7.3260    0.0000 C   0  0
   35.7090   -7.7380    0.0000 C   0  0
   34.9940   -7.3260    0.0000 C   0  0
   34.2800   -7.7380    0.0000 C   0  0
   33.5650   -7.3260    0.0000 C   0  0
   32.8510   -7.7380    0.0000 C   0  0
   32.1360   -7.3260    0.0000 C   0  0
   32.1360   -6.5010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09294

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15967

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.4940   -7.8460    0.0000 C   0  0
   31.4940   -8.6710    0.0000 C   0  0  1  0  0  0
   30.7800   -9.0830    0.0000 C   0  0
   32.2080   -7.4330    0.0000 O   0  0
   30.0650   -8.6710    0.0000 O   0  0
   32.2080   -9.0830    0.0000 O   0  0
   32.2080   -6.6080    0.0000 P   0  0
   31.3830   -6.6080    0.0000 O   0  0
   33.0330   -6.6080    0.0000 O   0  0
   32.2080   -5.7830    0.0000 O   0  0
   32.9230   -5.3710    0.0000 C   0  0
   32.9230   -4.5460    0.0000 C   0  0
   33.6370   -4.1330    0.0000 N   0  0
   25.7780  -13.6210    0.0000 C   0  0
   25.7780  -12.7960    0.0000 C   0  0
   25.0640  -12.3830    0.0000 C   0  0
   25.0640  -11.5580    0.0000 C   0  0
   24.3490  -11.1460    0.0000 C   0  0
   23.6350  -11.5580    0.0000 C   0  0
   22.9200  -11.1460    0.0000 C   0  0
   22.9200  -10.3210    0.0000 C   0  0
   22.2060   -9.9080    0.0000 C   0  0
   22.2060   -9.0830    0.0000 C   0  0
   22.9200   -8.6710    0.0000 C   0  0
   23.6350   -9.0830    0.0000 C   0  0
   24.3490   -8.6710    0.0000 C   0  0
   25.0640   -9.0830    0.0000 C   0  0
   25.7780   -8.6710    0.0000 C   0  0
   26.4930   -9.0830    0.0000 C   0  0
   27.2070   -8.6710    0.0000 C   0  0
   27.9220   -9.0830    0.0000 C   0  0
   28.6360   -8.6710    0.0000 C   0  0
   29.3500   -9.0830    0.0000 C   0  0
   29.3500   -9.9080    0.0000 O   0  0
   46.4980   -9.0830    0.0000 C   0  0
   45.7830   -8.6710    0.0000 C   0  0
   45.0690   -9.0830    0.0000 C   0  0
   44.3540   -8.6710    0.0000 C   0  0
   43.6400   -9.0830    0.0000 C   0  0
   42.9260   -8.6710    0.0000 C   0  0
   42.2110   -9.0830    0.0000 C   0  0
   41.4960   -8.6710    0.0000 C   0  0
   40.7820   -9.0830    0.0000 C   0  0
   40.0680   -8.6710    0.0000 C   0  0
   39.3530   -9.0830    0.0000 C   0  0
   38.6390   -8.6710    0.0000 C   0  0
   37.9240   -9.0830    0.0000 C   0  0
   37.2100   -8.6710    0.0000 C   0  0
   36.4950   -9.0830    0.0000 C   0  0
   35.7810   -8.6710    0.0000 C   0  0
   35.0660   -9.0830    0.0000 C   0  0
   34.3520   -8.6710    0.0000 C   0  0
   33.6370   -9.0830    0.0000 C   0  0
   32.9230   -8.6710    0.0000 C   0  0
   32.9230   -7.8460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:0)

> <Source_Id>
HMDB09295

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15968

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.3950   -1.8520    0.0000 C   0  0
   29.3950   -1.0280    0.0000 C   0  0  1  0  0  0
   28.6800   -0.6150    0.0000 C   0  0
   28.6800   -2.2650    0.0000 O   0  0
   27.9660   -1.0280    0.0000 O   0  0
   30.1090   -0.6150    0.0000 O   0  0
   28.6800   -3.0900    0.0000 P   0  0
   29.5050   -3.0900    0.0000 O   0  0
   27.8550   -3.0900    0.0000 O   0  0
   28.6800   -3.9150    0.0000 O   0  0
   27.9660   -4.3280    0.0000 C   0  0
   27.9660   -5.1520    0.0000 C   0  0
   27.2510   -5.5650    0.0000 N   0  0
   22.2500   -3.5020    0.0000 C   0  0
   21.5360   -3.0900    0.0000 C   0  0
   20.8210   -3.5020    0.0000 C   0  0
   20.1060   -3.0900    0.0000 C   0  0
   19.3920   -3.5020    0.0000 C   0  0
   18.6780   -3.0900    0.0000 C   0  0
   18.6780   -2.2650    0.0000 C   0  0
   19.3920   -1.8520    0.0000 C   0  0
   19.3920   -1.0280    0.0000 C   0  0
   20.1060   -0.6150    0.0000 C   0  0
   20.8210   -1.0280    0.0000 C   0  0
   21.5360   -0.6150    0.0000 C   0  0
   22.2500   -1.0280    0.0000 C   0  0
   22.9640   -0.6150    0.0000 C   0  0
   23.6790   -1.0280    0.0000 C   0  0
   24.3930   -0.6150    0.0000 C   0  0
   25.1080   -1.0280    0.0000 C   0  0
   25.8220   -0.6150    0.0000 C   0  0
   26.5370   -1.0280    0.0000 C   0  0
   27.2510   -0.6150    0.0000 C   0  0
   27.2510    0.2100    0.0000 O   0  0
   35.8250    4.3350    0.0000 C   0  0
   36.5390    3.9220    0.0000 C   0  0
   36.5390    3.0980    0.0000 C   0  0
   37.2540    2.6850    0.0000 C   0  0
   37.2540    1.8600    0.0000 C   0  0
   37.9680    1.4480    0.0000 C   0  0
   37.9680    0.6220    0.0000 C   0  0
   38.6830    0.2100    0.0000 C   0  0
   38.6830   -0.6150    0.0000 C   0  0
   37.9680   -1.0280    0.0000 C   0  0
   37.2540   -0.6150    0.0000 C   0  0
   36.5390   -1.0280    0.0000 C   0  0
   35.8250   -0.6150    0.0000 C   0  0
   35.1100   -1.0280    0.0000 C   0  0
   34.3960   -0.6150    0.0000 C   0  0
   33.6820   -1.0280    0.0000 C   0  0
   32.9670   -0.6150    0.0000 C   0  0
   32.2520   -1.0280    0.0000 C   0  0
   31.5380   -0.6150    0.0000 C   0  0
   30.8240   -1.0280    0.0000 C   0  0
   30.8240   -1.8520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:1(11Z))

> <Source_Id>
HMDB09296

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15969

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.5490   -1.9160    0.0000 C   0  0
   29.5490   -1.0910    0.0000 C   0  0  1  0  0  0
   28.8350   -0.6790    0.0000 C   0  0
   28.8350   -2.3290    0.0000 O   0  0
   28.1200   -1.0910    0.0000 O   0  0
   30.2640   -0.6790    0.0000 O   0  0
   28.8350   -3.1540    0.0000 P   0  0
   29.6600   -3.1540    0.0000 O   0  0
   28.0100   -3.1540    0.0000 O   0  0
   28.8350   -3.9790    0.0000 O   0  0
   28.1200   -4.3910    0.0000 C   0  0
   28.1200   -5.2160    0.0000 C   0  0
   27.4060   -5.6290    0.0000 N   0  0
   22.4050   -3.5660    0.0000 C   0  0
   21.6900   -3.1540    0.0000 C   0  0
   20.9760   -3.5660    0.0000 C   0  0
   20.2610   -3.1540    0.0000 C   0  0
   19.5470   -3.5660    0.0000 C   0  0
   18.8320   -3.1540    0.0000 C   0  0
   18.8320   -2.3290    0.0000 C   0  0
   19.5470   -1.9160    0.0000 C   0  0
   19.5470   -1.0910    0.0000 C   0  0
   20.2610   -0.6790    0.0000 C   0  0
   20.9760   -1.0910    0.0000 C   0  0
   21.6900   -0.6790    0.0000 C   0  0
   22.4050   -1.0910    0.0000 C   0  0
   23.1190   -0.6790    0.0000 C   0  0
   23.8340   -1.0910    0.0000 C   0  0
   24.5480   -0.6790    0.0000 C   0  0
   25.2620   -1.0910    0.0000 C   0  0
   25.9770   -0.6790    0.0000 C   0  0
   26.6920   -1.0910    0.0000 C   0  0
   27.4060   -0.6790    0.0000 C   0  0
   27.4060    0.1460    0.0000 O   0  0
   35.9800    1.7960    0.0000 C   0  0
   36.6940    1.3840    0.0000 C   0  0
   37.4080    1.7960    0.0000 C   0  0
   38.1230    1.3840    0.0000 C   0  0
   38.8380    1.7960    0.0000 C   0  0
   39.5520    1.3840    0.0000 C   0  0
   39.5520    0.5590    0.0000 C   0  0
   38.8380    0.1460    0.0000 C   0  0
   38.8380   -0.6790    0.0000 C   0  0
   38.1230   -1.0910    0.0000 C   0  0
   37.4080   -0.6790    0.0000 C   0  0
   36.6940   -1.0910    0.0000 C   0  0
   35.9800   -0.6790    0.0000 C   0  0
   35.2650   -1.0910    0.0000 C   0  0
   34.5510   -0.6790    0.0000 C   0  0
   33.8360   -1.0910    0.0000 C   0  0
   33.1220   -0.6790    0.0000 C   0  0
   32.4070   -1.0910    0.0000 C   0  0
   31.6930   -0.6790    0.0000 C   0  0
   30.9780   -1.0910    0.0000 C   0  0
   30.9780   -1.9160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09297

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15970

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.6020   -5.8070    0.0000 C   0  0
   16.8620   -6.1720    0.0000 C   0  0  1  0  0  0
   16.1760   -5.7150    0.0000 C   0  0
   18.2880   -6.2640    0.0000 O   0  0
   15.4360   -6.0810    0.0000 O   0  0
   16.8090   -6.9960    0.0000 O   0  0
   19.0280   -5.8980    0.0000 P   0  0
   19.3930   -6.6380    0.0000 O   0  0
   18.6620   -5.1590    0.0000 O   0  0
   19.7670   -5.5320    0.0000 O   0  0
   20.4540   -5.9900    0.0000 C   0  0
   21.1930   -5.6240    0.0000 C   0  0
   21.8800   -6.0810    0.0000 N   0  0
    9.5740   -8.1850    0.0000 C   0  0
    8.8870   -7.7280    0.0000 C   0  0
    8.1480   -8.0940    0.0000 C   0  0
    7.4610   -7.6360    0.0000 C   0  0
    6.7220   -8.0020    0.0000 C   0  0
    6.0350   -7.5450    0.0000 C   0  0
    6.0880   -6.7210    0.0000 C   0  0
    6.8270   -6.3560    0.0000 C   0  0
    6.8800   -5.5320    0.0000 C   0  0
    7.6190   -5.1660    0.0000 C   0  0
    8.3060   -5.6240    0.0000 C   0  0
    9.0450   -5.2580    0.0000 C   0  0
    9.7320   -5.7150    0.0000 C   0  0
   10.4710   -5.3490    0.0000 C   0  0
   11.1580   -5.8070    0.0000 C   0  0
   11.8970   -5.4410    0.0000 C   0  0
   12.5840   -5.8980    0.0000 C   0  0
   13.3240   -5.5320    0.0000 C   0  0
   14.0100   -5.9900    0.0000 C   0  0
   14.7500   -5.6240    0.0000 C   0  0
   14.8020   -4.8000    0.0000 O   0  0
   22.9890  -11.1120    0.0000 C   0  0
   22.2490  -11.4780    0.0000 C   0  0
   21.5630  -11.0210    0.0000 C   0  0
   20.8230  -11.3870    0.0000 C   0  0
   20.1370  -10.9290    0.0000 C   0  0
   19.3970  -11.2950    0.0000 C   0  0
   18.7110  -10.8380    0.0000 C   0  0
   17.9710  -11.2040    0.0000 C   0  0
   17.9180  -12.0270    0.0000 C   0  0
   17.1790  -12.3930    0.0000 C   0  0
   16.4920  -11.9360    0.0000 C   0  0
   15.7530  -12.3020    0.0000 C   0  0
   15.0660  -11.8440    0.0000 C   0  0
   15.1190  -11.0210    0.0000 C   0  0
   14.4330  -10.5640    0.0000 C   0  0
   14.4850   -9.7400    0.0000 C   0  0
   15.2250   -9.3740    0.0000 C   0  0
   15.2780   -8.5510    0.0000 C   0  0
   16.0170   -8.1850    0.0000 C   0  0
   16.0700   -7.3620    0.0000 C   0  0
   15.3830   -6.9040    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09298

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15971

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   30.8530   -6.9330    0.0000 C   0  0
   30.8530   -7.7580    0.0000 C   0  0  1  0  0  0
   30.1390   -8.1700    0.0000 C   0  0
   31.5680   -6.5200    0.0000 O   0  0
   29.4240   -7.7580    0.0000 O   0  0
   31.5680   -8.1700    0.0000 O   0  0
   31.5680   -5.6950    0.0000 P   0  0
   30.7430   -5.6950    0.0000 O   0  0
   32.3930   -5.6950    0.0000 O   0  0
   31.5680   -4.8700    0.0000 O   0  0
   32.2820   -4.4580    0.0000 C   0  0
   32.2820   -3.6330    0.0000 C   0  0
   32.9960   -3.2200    0.0000 N   0  0
   25.1370  -12.7080    0.0000 C   0  0
   25.1370  -11.8830    0.0000 C   0  0
   24.4230  -11.4700    0.0000 C   0  0
   24.4230  -10.6450    0.0000 C   0  0
   23.7080  -10.2330    0.0000 C   0  0
   22.9940  -10.6450    0.0000 C   0  0
   22.2790  -10.2330    0.0000 C   0  0
   22.2790   -9.4080    0.0000 C   0  0
   21.5650   -8.9950    0.0000 C   0  0
   21.5650   -8.1700    0.0000 C   0  0
   22.2790   -7.7580    0.0000 C   0  0
   22.9940   -8.1700    0.0000 C   0  0
   23.7080   -7.7580    0.0000 C   0  0
   24.4230   -8.1700    0.0000 C   0  0
   25.1370   -7.7580    0.0000 C   0  0
   25.8520   -8.1700    0.0000 C   0  0
   26.5660   -7.7580    0.0000 C   0  0
   27.2810   -8.1700    0.0000 C   0  0
   27.9950   -7.7580    0.0000 C   0  0
   28.7100   -8.1700    0.0000 C   0  0
   28.7100   -8.9950    0.0000 O   0  0
   35.1400   -6.9330    0.0000 C   0  0
   35.8540   -6.5200    0.0000 C   0  0
   35.8540   -5.6950    0.0000 C   0  0
   36.5690   -5.2830    0.0000 C   0  0
   36.5690   -4.4580    0.0000 C   0  0
   37.2830   -4.0450    0.0000 C   0  0
   37.9980   -4.4580    0.0000 C   0  0
   37.9980   -5.2830    0.0000 C   0  0
   38.7120   -5.6950    0.0000 C   0  0
   38.7120   -6.5200    0.0000 C   0  0
   37.9980   -6.9330    0.0000 C   0  0
   37.9980   -7.7580    0.0000 C   0  0
   37.2830   -8.1700    0.0000 C   0  0
   36.5690   -7.7580    0.0000 C   0  0
   35.8540   -8.1700    0.0000 C   0  0
   35.1400   -7.7580    0.0000 C   0  0
   34.4260   -8.1700    0.0000 C   0  0
   33.7110   -7.7580    0.0000 C   0  0
   32.9960   -8.1700    0.0000 C   0  0
   32.2820   -7.7580    0.0000 C   0  0
   32.2820   -6.9330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09299

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15972

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.0440   -5.6790    0.0000 C   0  0
   17.3040   -6.0450    0.0000 C   0  0  1  0  0  0
   16.6170   -5.5880    0.0000 C   0  0
   18.7300   -6.1360    0.0000 O   0  0
   15.8780   -5.9530    0.0000 O   0  0
   17.2510   -6.8680    0.0000 O   0  0
   19.4700   -5.7700    0.0000 P   0  0
   19.8350   -6.5100    0.0000 O   0  0
   19.1040   -5.0310    0.0000 O   0  0
   20.2090   -5.4050    0.0000 O   0  0
   20.8960   -5.8620    0.0000 C   0  0
   21.6350   -5.4960    0.0000 C   0  0
   22.3220   -5.9530    0.0000 N   0  0
   10.0160   -8.0570    0.0000 C   0  0
    9.3290   -7.6000    0.0000 C   0  0
    8.5900   -7.9660    0.0000 C   0  0
    7.9030   -7.5090    0.0000 C   0  0
    7.1640   -7.8740    0.0000 C   0  0
    6.4770   -7.4170    0.0000 C   0  0
    6.5300   -6.5940    0.0000 C   0  0
    7.2690   -6.2280    0.0000 C   0  0
    7.3220   -5.4050    0.0000 C   0  0
    8.0610   -5.0390    0.0000 C   0  0
    8.7480   -5.4960    0.0000 C   0  0
    9.4870   -5.1300    0.0000 C   0  0
   10.1740   -5.5880    0.0000 C   0  0
   10.9130   -5.2220    0.0000 C   0  0
   11.6000   -5.6790    0.0000 C   0  0
   12.3390   -5.3130    0.0000 C   0  0
   13.0260   -5.7700    0.0000 C   0  0
   13.7650   -5.4050    0.0000 C   0  0
   14.4520   -5.8620    0.0000 C   0  0
   15.1910   -5.4960    0.0000 C   0  0
   15.2440   -4.6730    0.0000 O   0  0
   16.3010  -10.5270    0.0000 C   0  0
   16.3530   -9.7040    0.0000 C   0  0
   17.0930   -9.3380    0.0000 C   0  0
   17.7790   -9.7960    0.0000 C   0  0
   18.5190   -9.4300    0.0000 C   0  0
   19.2050   -9.8870    0.0000 C   0  0
   19.1530  -10.7100    0.0000 C   0  0
   18.4130  -11.0760    0.0000 C   0  0
   18.3600  -11.9000    0.0000 C   0  0
   17.6210  -12.2660    0.0000 C   0  0
   16.9340  -11.8080    0.0000 C   0  0
   16.1950  -12.1740    0.0000 C   0  0
   15.5080  -11.7170    0.0000 C   0  0
   15.5610  -10.8930    0.0000 C   0  0
   14.8740  -10.4360    0.0000 C   0  0
   14.9270   -9.6130    0.0000 C   0  0
   15.6670   -9.2470    0.0000 C   0  0
   15.7200   -8.4230    0.0000 C   0  0
   16.4590   -8.0570    0.0000 C   0  0
   16.5120   -7.2340    0.0000 C   0  0
   15.8250   -6.7770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09300

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15973

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   30.8530   -6.8230    0.0000 C   0  0
   30.8530   -7.6480    0.0000 C   0  0  1  0  0  0
   30.1390   -8.0610    0.0000 C   0  0
   31.5680   -6.4110    0.0000 O   0  0
   29.4240   -7.6480    0.0000 O   0  0
   31.5680   -8.0610    0.0000 O   0  0
   31.5680   -5.5860    0.0000 P   0  0
   30.7430   -5.5860    0.0000 O   0  0
   32.3930   -5.5860    0.0000 O   0  0
   31.5680   -4.7610    0.0000 O   0  0
   32.2820   -4.3480    0.0000 C   0  0
   32.2820   -3.5230    0.0000 C   0  0
   32.9960   -3.1110    0.0000 N   0  0
   25.1370  -12.5980    0.0000 C   0  0
   25.1370  -11.7730    0.0000 C   0  0
   24.4230  -11.3610    0.0000 C   0  0
   24.4230  -10.5360    0.0000 C   0  0
   23.7080  -10.1230    0.0000 C   0  0
   22.9940  -10.5360    0.0000 C   0  0
   22.2790  -10.1230    0.0000 C   0  0
   22.2790   -9.2980    0.0000 C   0  0
   21.5650   -8.8860    0.0000 C   0  0
   21.5650   -8.0610    0.0000 C   0  0
   22.2790   -7.6480    0.0000 C   0  0
   22.9940   -8.0610    0.0000 C   0  0
   23.7080   -7.6480    0.0000 C   0  0
   24.4230   -8.0610    0.0000 C   0  0
   25.1370   -7.6480    0.0000 C   0  0
   25.8520   -8.0610    0.0000 C   0  0
   26.5660   -7.6480    0.0000 C   0  0
   27.2810   -8.0610    0.0000 C   0  0
   27.9950   -7.6480    0.0000 C   0  0
   28.7100   -8.0610    0.0000 C   0  0
   28.7100   -8.8860    0.0000 O   0  0
   34.4260   -5.5860    0.0000 C   0  0
   35.1400   -5.1730    0.0000 C   0  0
   35.1400   -4.3480    0.0000 C   0  0
   35.8540   -3.9360    0.0000 C   0  0
   36.5690   -4.3480    0.0000 C   0  0
   37.2830   -3.9360    0.0000 C   0  0
   37.9980   -4.3480    0.0000 C   0  0
   37.9980   -5.1730    0.0000 C   0  0
   38.7120   -5.5860    0.0000 C   0  0
   38.7120   -6.4110    0.0000 C   0  0
   37.9980   -6.8230    0.0000 C   0  0
   37.9980   -7.6480    0.0000 C   0  0
   37.2830   -8.0610    0.0000 C   0  0
   36.5690   -7.6480    0.0000 C   0  0
   35.8540   -8.0610    0.0000 C   0  0
   35.1400   -7.6480    0.0000 C   0  0
   34.4260   -8.0610    0.0000 C   0  0
   33.7110   -7.6480    0.0000 C   0  0
   32.9960   -8.0610    0.0000 C   0  0
   32.2820   -7.6480    0.0000 C   0  0
   32.2820   -6.8230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09301

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15974

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.0440   -5.7880    0.0000 C   0  0
   17.3040   -6.1540    0.0000 C   0  0  1  0  0  0
   16.6170   -5.6970    0.0000 C   0  0
   18.7300   -6.2460    0.0000 O   0  0
   15.8780   -6.0630    0.0000 O   0  0
   17.2510   -6.9780    0.0000 O   0  0
   19.4700   -5.8800    0.0000 P   0  0
   19.8350   -6.6190    0.0000 O   0  0
   19.1040   -5.1400    0.0000 O   0  0
   20.2090   -5.5140    0.0000 O   0  0
   20.8960   -5.9710    0.0000 C   0  0
   21.6350   -5.6060    0.0000 C   0  0
   22.3220   -6.0630    0.0000 N   0  0
   10.0160   -8.1670    0.0000 C   0  0
    9.3290   -7.7100    0.0000 C   0  0
    8.5900   -8.0750    0.0000 C   0  0
    7.9030   -7.6180    0.0000 C   0  0
    7.1640   -7.9840    0.0000 C   0  0
    6.4770   -7.5260    0.0000 C   0  0
    6.5300   -6.7030    0.0000 C   0  0
    7.2690   -6.3370    0.0000 C   0  0
    7.3220   -5.5140    0.0000 C   0  0
    8.0610   -5.1480    0.0000 C   0  0
    8.7480   -5.6060    0.0000 C   0  0
    9.4870   -5.2400    0.0000 C   0  0
   10.1740   -5.6970    0.0000 C   0  0
   10.9130   -5.3310    0.0000 C   0  0
   11.6000   -5.7880    0.0000 C   0  0
   12.3390   -5.4220    0.0000 C   0  0
   13.0260   -5.8800    0.0000 C   0  0
   13.7650   -5.5140    0.0000 C   0  0
   14.4520   -5.9710    0.0000 C   0  0
   15.1910   -5.6060    0.0000 C   0  0
   15.2440   -4.7820    0.0000 O   0  0
   17.0930   -9.4480    0.0000 C   0  0
   17.1460   -8.6240    0.0000 C   0  0
   17.8850   -8.2580    0.0000 C   0  0
   18.5720   -8.7160    0.0000 C   0  0
   18.5190   -9.5390    0.0000 C   0  0
   19.2050   -9.9960    0.0000 C   0  0
   19.1530  -10.8200    0.0000 C   0  0
   18.4130  -11.1860    0.0000 C   0  0
   18.3600  -12.0090    0.0000 C   0  0
   17.6210  -12.3750    0.0000 C   0  0
   16.9340  -11.9180    0.0000 C   0  0
   16.1950  -12.2830    0.0000 C   0  0
   15.5080  -11.8260    0.0000 C   0  0
   15.5610  -11.0030    0.0000 C   0  0
   14.8740  -10.5450    0.0000 C   0  0
   14.9270   -9.7220    0.0000 C   0  0
   15.6670   -9.3560    0.0000 C   0  0
   15.7200   -8.5330    0.0000 C   0  0
   16.4590   -8.1670    0.0000 C   0  0
   16.5120   -7.3440    0.0000 C   0  0
   15.8250   -6.8860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09302

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15975

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   31.6010   -8.1360    0.0000 C   0  0
   31.6010   -8.9610    0.0000 C   0  0  1  0  0  0
   30.8860   -9.3730    0.0000 C   0  0
   32.3150   -7.7230    0.0000 O   0  0
   30.1720   -8.9610    0.0000 O   0  0
   32.3150   -9.3730    0.0000 O   0  0
   32.3150   -6.8980    0.0000 P   0  0
   31.4900   -6.8980    0.0000 O   0  0
   33.1400   -6.8980    0.0000 O   0  0
   32.3150   -6.0730    0.0000 O   0  0
   33.0300   -5.6610    0.0000 C   0  0
   33.0300   -4.8360    0.0000 C   0  0
   33.7440   -4.4230    0.0000 N   0  0
   25.8850  -13.9110    0.0000 C   0  0
   25.8850  -13.0860    0.0000 C   0  0
   25.1710  -12.6730    0.0000 C   0  0
   25.1710  -11.8480    0.0000 C   0  0
   24.4560  -11.4360    0.0000 C   0  0
   23.7420  -11.8480    0.0000 C   0  0
   23.0270  -11.4360    0.0000 C   0  0
   23.0270  -10.6110    0.0000 C   0  0
   22.3130  -10.1980    0.0000 C   0  0
   22.3130   -9.3730    0.0000 C   0  0
   23.0270   -8.9610    0.0000 C   0  0
   23.7420   -9.3730    0.0000 C   0  0
   24.4560   -8.9610    0.0000 C   0  0
   25.1710   -9.3730    0.0000 C   0  0
   25.8850   -8.9610    0.0000 C   0  0
   26.6000   -9.3730    0.0000 C   0  0
   27.3140   -8.9610    0.0000 C   0  0
   28.0280   -9.3730    0.0000 C   0  0
   28.7430   -8.9610    0.0000 C   0  0
   29.4570   -9.3730    0.0000 C   0  0
   29.4570  -10.1980    0.0000 O   0  0
   48.0340   -9.3730    0.0000 C   0  0
   47.3190   -8.9610    0.0000 C   0  0
   46.6050   -9.3730    0.0000 C   0  0
   45.8900   -8.9610    0.0000 C   0  0
   45.1760   -9.3730    0.0000 C   0  0
   44.4610   -8.9610    0.0000 C   0  0
   43.7470   -9.3730    0.0000 C   0  0
   43.0320   -8.9610    0.0000 C   0  0
   42.3180   -9.3730    0.0000 C   0  0
   41.6030   -8.9610    0.0000 C   0  0
   40.8890   -9.3730    0.0000 C   0  0
   40.1740   -8.9610    0.0000 C   0  0
   39.4600   -9.3730    0.0000 C   0  0
   38.7460   -8.9610    0.0000 C   0  0
   38.0310   -9.3730    0.0000 C   0  0
   37.3170   -8.9610    0.0000 C   0  0
   36.6020   -9.3730    0.0000 C   0  0
   35.8880   -8.9610    0.0000 C   0  0
   35.1730   -9.3730    0.0000 C   0  0
   34.4590   -8.9610    0.0000 C   0  0
   33.7440   -9.3730    0.0000 C   0  0
   33.0300   -8.9610    0.0000 C   0  0
   33.0300   -8.1360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:0)

> <Source_Id>
HMDB09303

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15976

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   29.5350   -1.5820    0.0000 C   0  0
   29.5350   -0.7570    0.0000 C   0  0  1  0  0  0
   28.8210   -0.3450    0.0000 C   0  0
   28.8210   -1.9950    0.0000 O   0  0
   28.1060   -0.7570    0.0000 O   0  0
   30.2500   -0.3450    0.0000 O   0  0
   28.8210   -2.8200    0.0000 P   0  0
   29.6460   -2.8200    0.0000 O   0  0
   27.9960   -2.8200    0.0000 O   0  0
   28.8210   -3.6450    0.0000 O   0  0
   28.1060   -4.0570    0.0000 C   0  0
   28.1060   -4.8820    0.0000 C   0  0
   27.3920   -5.2950    0.0000 N   0  0
   22.3900   -3.2320    0.0000 C   0  0
   21.6760   -2.8200    0.0000 C   0  0
   20.9610   -3.2320    0.0000 C   0  0
   20.2470   -2.8200    0.0000 C   0  0
   19.5320   -3.2320    0.0000 C   0  0
   18.8180   -2.8200    0.0000 C   0  0
   18.8180   -1.9950    0.0000 C   0  0
   19.5320   -1.5820    0.0000 C   0  0
   19.5320   -0.7570    0.0000 C   0  0
   20.2470   -0.3450    0.0000 C   0  0
   20.9610   -0.7570    0.0000 C   0  0
   21.6760   -0.3450    0.0000 C   0  0
   22.3900   -0.7570    0.0000 C   0  0
   23.1050   -0.3450    0.0000 C   0  0
   23.8190   -0.7570    0.0000 C   0  0
   24.5340   -0.3450    0.0000 C   0  0
   25.2480   -0.7570    0.0000 C   0  0
   25.9630   -0.3450    0.0000 C   0  0
   26.6770   -0.7570    0.0000 C   0  0
   27.3920   -0.3450    0.0000 C   0  0
   27.3920    0.4800    0.0000 O   0  0
   37.3940    4.6050    0.0000 C   0  0
   38.1090    4.1930    0.0000 C   0  0
   38.1090    3.3680    0.0000 C   0  0
   38.8230    2.9550    0.0000 C   0  0
   38.8230    2.1300    0.0000 C   0  0
   39.5380    1.7180    0.0000 C   0  0
   39.5380    0.8930    0.0000 C   0  0
   40.2520    0.4800    0.0000 C   0  0
   40.2520   -0.3450    0.0000 C   0  0
   39.5380   -0.7570    0.0000 C   0  0
   38.8230   -0.3450    0.0000 C   0  0
   38.1090   -0.7570    0.0000 C   0  0
   37.3940   -0.3450    0.0000 C   0  0
   36.6800   -0.7570    0.0000 C   0  0
   35.9650   -0.3450    0.0000 C   0  0
   35.2510   -0.7570    0.0000 C   0  0
   34.5360   -0.3450    0.0000 C   0  0
   33.8220   -0.7570    0.0000 C   0  0
   33.1070   -0.3450    0.0000 C   0  0
   32.3930   -0.7570    0.0000 C   0  0
   31.6780   -0.3450    0.0000 C   0  0
   30.9640   -0.7570    0.0000 C   0  0
   30.9640   -1.5820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:1(13Z))

> <Source_Id>
HMDB09304

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15977

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   29.6840   -1.6440    0.0000 C   0  0
   29.6840   -0.8190    0.0000 C   0  0  1  0  0  0
   28.9700   -0.4060    0.0000 C   0  0
   28.9700   -2.0560    0.0000 O   0  0
   28.2550   -0.8190    0.0000 O   0  0
   30.3990   -0.4060    0.0000 O   0  0
   28.9700   -2.8820    0.0000 P   0  0
   29.7950   -2.8820    0.0000 O   0  0
   28.1450   -2.8820    0.0000 O   0  0
   28.9700   -3.7060    0.0000 O   0  0
   28.2550   -4.1190    0.0000 C   0  0
   28.2550   -4.9440    0.0000 C   0  0
   27.5410   -5.3560    0.0000 N   0  0
   22.5400   -3.2940    0.0000 C   0  0
   21.8250   -2.8820    0.0000 C   0  0
   21.1110   -3.2940    0.0000 C   0  0
   20.3960   -2.8820    0.0000 C   0  0
   19.6820   -3.2940    0.0000 C   0  0
   18.9670   -2.8820    0.0000 C   0  0
   18.9670   -2.0560    0.0000 C   0  0
   19.6820   -1.6440    0.0000 C   0  0
   19.6820   -0.8190    0.0000 C   0  0
   20.3960   -0.4060    0.0000 C   0  0
   21.1110   -0.8190    0.0000 C   0  0
   21.8250   -0.4060    0.0000 C   0  0
   22.5400   -0.8190    0.0000 C   0  0
   23.2540   -0.4060    0.0000 C   0  0
   23.9690   -0.8190    0.0000 C   0  0
   24.6830   -0.4060    0.0000 C   0  0
   25.3980   -0.8190    0.0000 C   0  0
   26.1120   -0.4060    0.0000 C   0  0
   26.8260   -0.8190    0.0000 C   0  0
   27.5410   -0.4060    0.0000 C   0  0
   27.5410    0.4180    0.0000 O   0  0
   37.5440    2.0680    0.0000 C   0  0
   38.2580    1.6560    0.0000 C   0  0
   38.9720    2.0680    0.0000 C   0  0
   39.6870    1.6560    0.0000 C   0  0
   40.4020    2.0680    0.0000 C   0  0
   41.1160    1.6560    0.0000 C   0  0
   41.1160    0.8310    0.0000 C   0  0
   40.4020    0.4180    0.0000 C   0  0
   40.4020   -0.4060    0.0000 C   0  0
   39.6870   -0.8190    0.0000 C   0  0
   38.9720   -0.4060    0.0000 C   0  0
   38.2580   -0.8190    0.0000 C   0  0
   37.5440   -0.4060    0.0000 C   0  0
   36.8290   -0.8190    0.0000 C   0  0
   36.1150   -0.4060    0.0000 C   0  0
   35.4000   -0.8190    0.0000 C   0  0
   34.6860   -0.4060    0.0000 C   0  0
   33.9710   -0.8190    0.0000 C   0  0
   33.2570   -0.4060    0.0000 C   0  0
   32.5420   -0.8190    0.0000 C   0  0
   31.8280   -0.4060    0.0000 C   0  0
   31.1130   -0.8190    0.0000 C   0  0
   31.1130   -1.6440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09305

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15978

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   28.6600   -1.8980    0.0000 C   0  0
   28.6600   -1.0720    0.0000 C   0  0  1  0  0  0
   27.9460   -0.6600    0.0000 C   0  0
   27.9460   -2.3100    0.0000 O   0  0
   27.2310   -1.0720    0.0000 O   0  0
   29.3750   -0.6600    0.0000 O   0  0
   27.9460   -3.1350    0.0000 P   0  0
   28.7710   -3.1350    0.0000 O   0  0
   27.1210   -3.1350    0.0000 O   0  0
   27.9460   -3.9600    0.0000 O   0  0
   27.2310   -4.3720    0.0000 C   0  0
   27.2310   -5.1980    0.0000 C   0  0
   26.5170   -5.6100    0.0000 N   0  0
   21.5160   -3.5480    0.0000 C   0  0
   20.8010   -3.1350    0.0000 C   0  0
   20.0870   -3.5480    0.0000 C   0  0
   19.3720   -3.1350    0.0000 C   0  0
   18.6580   -3.5480    0.0000 C   0  0
   17.9430   -3.1350    0.0000 C   0  0
   17.9430   -2.3100    0.0000 C   0  0
   18.6580   -1.8980    0.0000 C   0  0
   18.6580   -1.0720    0.0000 C   0  0
   19.3720   -0.6600    0.0000 C   0  0
   20.0870   -1.0720    0.0000 C   0  0
   20.8010   -0.6600    0.0000 C   0  0
   21.5160   -1.0720    0.0000 C   0  0
   22.2300   -0.6600    0.0000 C   0  0
   22.9440   -1.0720    0.0000 C   0  0
   23.6590   -0.6600    0.0000 C   0  0
   24.3730   -1.0720    0.0000 C   0  0
   25.0880   -0.6600    0.0000 C   0  0
   25.8020   -1.0720    0.0000 C   0  0
   26.5170   -0.6600    0.0000 C   0  0
   26.5170    0.1650    0.0000 O   0  0
   34.3760    0.5780    0.0000 C   0  0
   33.6620    0.1650    0.0000 C   0  0
   32.9470    0.5780    0.0000 C   0  0
   32.9470    1.4020    0.0000 C   0  0
   32.2330    1.8150    0.0000 C   0  0
   32.2330    2.6400    0.0000 C   0  0
   32.9470    3.0520    0.0000 C   0  0
   33.6620    2.6400    0.0000 C   0  0
   34.3760    3.0520    0.0000 C   0  0
   35.0900    2.6400    0.0000 C   0  0
   35.0900    1.8150    0.0000 C   0  0
   35.8050    1.4020    0.0000 C   0  0
   35.8050    0.5780    0.0000 C   0  0
   35.0900    0.1650    0.0000 C   0  0
   35.0900   -0.6600    0.0000 C   0  0
   34.3760   -1.0720    0.0000 C   0  0
   33.6620   -0.6600    0.0000 C   0  0
   32.9470   -1.0720    0.0000 C   0  0
   32.2330   -0.6600    0.0000 C   0  0
   31.5180   -1.0720    0.0000 C   0  0
   30.8040   -0.6600    0.0000 C   0  0
   30.0890   -1.0720    0.0000 C   0  0
   30.0890   -1.8980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09306

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15979

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.5550   -5.7420    0.0000 C   0  0
   15.8160   -6.1080    0.0000 C   0  0  1  0  0  0
   15.1290   -5.6500    0.0000 C   0  0
   17.2420   -6.1990    0.0000 O   0  0
   14.3900   -6.0160    0.0000 O   0  0
   15.7630   -6.9310    0.0000 O   0  0
   17.9810   -5.8330    0.0000 P   0  0
   18.3470   -6.5730    0.0000 O   0  0
   17.6150   -5.0940    0.0000 O   0  0
   18.7210   -5.4670    0.0000 O   0  0
   19.4070   -5.9250    0.0000 C   0  0
   20.1470   -5.5590    0.0000 C   0  0
   20.8330   -6.0160    0.0000 N   0  0
    8.5270   -8.1200    0.0000 C   0  0
    7.8410   -7.6630    0.0000 C   0  0
    7.1010   -8.0290    0.0000 C   0  0
    6.4150   -7.5710    0.0000 C   0  0
    5.6750   -7.9370    0.0000 C   0  0
    4.9890   -7.4800    0.0000 C   0  0
    5.0410   -6.6570    0.0000 C   0  0
    5.7810   -6.2910    0.0000 C   0  0
    5.8340   -5.4670    0.0000 C   0  0
    6.5730   -5.1020    0.0000 C   0  0
    7.2600   -5.5590    0.0000 C   0  0
    7.9990   -5.1930    0.0000 C   0  0
    8.6860   -5.6500    0.0000 C   0  0
    9.4250   -5.2840    0.0000 C   0  0
   10.1120   -5.7420    0.0000 C   0  0
   10.8510   -5.3760    0.0000 C   0  0
   11.5380   -5.8330    0.0000 C   0  0
   12.2770   -5.4670    0.0000 C   0  0
   12.9640   -5.9250    0.0000 C   0  0
   13.7030   -5.5590    0.0000 C   0  0
   13.7560   -4.7360    0.0000 O   0  0
   19.7240  -12.1450    0.0000 C   0  0
   18.9850  -12.5110    0.0000 C   0  0
   18.9320  -13.3350    0.0000 C   0  0
   18.1920  -13.7000    0.0000 C   0  0
   18.1400  -14.5240    0.0000 C   0  0
   17.4000  -14.8900    0.0000 C   0  0
   16.7140  -14.4320    0.0000 C   0  0
   16.7660  -13.6090    0.0000 C   0  0
   16.0800  -13.1520    0.0000 C   0  0
   16.1330  -12.3280    0.0000 C   0  0
   16.8720  -11.9620    0.0000 C   0  0
   16.9250  -11.1390    0.0000 C   0  0
   17.6640  -10.7730    0.0000 C   0  0
   18.3510  -11.2310    0.0000 C   0  0
   19.0900  -10.8650    0.0000 C   0  0
   19.1430  -10.0410    0.0000 C   0  0
   18.4560   -9.5840    0.0000 C   0  0
   17.7170   -9.9500    0.0000 C   0  0
   17.0300   -9.4920    0.0000 C   0  0
   17.0830   -8.6690    0.0000 C   0  0
   16.3970   -8.2120    0.0000 C   0  0
   16.4500   -7.3880    0.0000 C   0  0
   17.1890   -7.0230    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09307

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15980

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   28.5750   -1.9540    0.0000 C   0  0
   28.5750   -1.1290    0.0000 C   0  0  1  0  0  0
   27.8600   -0.7160    0.0000 C   0  0
   27.8600   -2.3660    0.0000 O   0  0
   27.1460   -1.1290    0.0000 O   0  0
   29.2890   -0.7160    0.0000 O   0  0
   27.8600   -3.1910    0.0000 P   0  0
   28.6850   -3.1910    0.0000 O   0  0
   27.0350   -3.1910    0.0000 O   0  0
   27.8600   -4.0160    0.0000 O   0  0
   27.1460   -4.4290    0.0000 C   0  0
   27.1460   -5.2540    0.0000 C   0  0
   26.4320   -5.6660    0.0000 N   0  0
   21.4300   -3.6040    0.0000 C   0  0
   20.7160   -3.1910    0.0000 C   0  0
   20.0010   -3.6040    0.0000 C   0  0
   19.2870   -3.1910    0.0000 C   0  0
   18.5720   -3.6040    0.0000 C   0  0
   17.8580   -3.1910    0.0000 C   0  0
   17.8580   -2.3660    0.0000 C   0  0
   18.5720   -1.9540    0.0000 C   0  0
   18.5720   -1.1290    0.0000 C   0  0
   19.2870   -0.7160    0.0000 C   0  0
   20.0010   -1.1290    0.0000 C   0  0
   20.7160   -0.7160    0.0000 C   0  0
   21.4300   -1.1290    0.0000 C   0  0
   22.1450   -0.7160    0.0000 C   0  0
   22.8590   -1.1290    0.0000 C   0  0
   23.5740   -0.7160    0.0000 C   0  0
   24.2880   -1.1290    0.0000 C   0  0
   25.0020   -0.7160    0.0000 C   0  0
   25.7170   -1.1290    0.0000 C   0  0
   26.4320   -0.7160    0.0000 C   0  0
   26.4320    0.1090    0.0000 O   0  0
   32.8620    0.5210    0.0000 C   0  0
   32.1470    0.1090    0.0000 C   0  0
   31.4330    0.5210    0.0000 C   0  0
   31.4330    1.3460    0.0000 C   0  0
   32.1470    1.7590    0.0000 C   0  0
   32.1470    2.5840    0.0000 C   0  0
   32.8620    2.9960    0.0000 C   0  0
   33.5760    2.5840    0.0000 C   0  0
   34.2910    2.9960    0.0000 C   0  0
   35.0050    2.5840    0.0000 C   0  0
   35.0050    1.7590    0.0000 C   0  0
   35.7200    1.3460    0.0000 C   0  0
   35.7200    0.5210    0.0000 C   0  0
   35.0050    0.1090    0.0000 C   0  0
   35.0050   -0.7160    0.0000 C   0  0
   34.2910   -1.1290    0.0000 C   0  0
   33.5760   -0.7160    0.0000 C   0  0
   32.8620   -1.1290    0.0000 C   0  0
   32.1470   -0.7160    0.0000 C   0  0
   31.4330   -1.1290    0.0000 C   0  0
   30.7180   -0.7160    0.0000 C   0  0
   30.0040   -1.1290    0.0000 C   0  0
   30.0040   -1.9540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09308

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15981

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.4700   -5.6860    0.0000 C   0  0
   15.7300   -6.0510    0.0000 C   0  0  1  0  0  0
   15.0440   -5.5940    0.0000 C   0  0
   17.1560   -6.1430    0.0000 O   0  0
   14.3040   -5.9600    0.0000 O   0  0
   15.6780   -6.8750    0.0000 O   0  0
   17.8960   -5.7770    0.0000 P   0  0
   18.2620   -6.5160    0.0000 O   0  0
   17.5300   -5.0380    0.0000 O   0  0
   18.6350   -5.4110    0.0000 O   0  0
   19.3220   -5.8680    0.0000 C   0  0
   20.0610   -5.5020    0.0000 C   0  0
   20.7480   -5.9600    0.0000 N   0  0
    8.4420   -8.0640    0.0000 C   0  0
    7.7550   -7.6060    0.0000 C   0  0
    7.0160   -7.9720    0.0000 C   0  0
    6.3290   -7.5150    0.0000 C   0  0
    5.5900   -7.8810    0.0000 C   0  0
    4.9030   -7.4240    0.0000 C   0  0
    4.9560   -6.6000    0.0000 C   0  0
    5.6960   -6.2340    0.0000 C   0  0
    5.7480   -5.4110    0.0000 C   0  0
    6.4880   -5.0450    0.0000 C   0  0
    7.1740   -5.5020    0.0000 C   0  0
    7.9140   -5.1370    0.0000 C   0  0
    8.6000   -5.5940    0.0000 C   0  0
    9.3400   -5.2280    0.0000 C   0  0
   10.0260   -5.6860    0.0000 C   0  0
   10.7660   -5.3200    0.0000 C   0  0
   11.4520   -5.7770    0.0000 C   0  0
   12.1920   -5.4110    0.0000 C   0  0
   12.8780   -5.8680    0.0000 C   0  0
   13.6180   -5.5020    0.0000 C   0  0
   13.6710   -4.6790    0.0000 O   0  0
   20.2720  -13.3700    0.0000 C   0  0
   19.5330  -13.7360    0.0000 C   0  0
   19.4800  -14.5590    0.0000 C   0  0
   18.7410  -14.9250    0.0000 C   0  0
   18.0540  -14.4670    0.0000 C   0  0
   17.3150  -14.8330    0.0000 C   0  0
   16.6280  -14.3760    0.0000 C   0  0
   16.6810  -13.5530    0.0000 C   0  0
   15.9940  -13.0950    0.0000 C   0  0
   16.0470  -12.2720    0.0000 C   0  0
   16.7870  -11.9060    0.0000 C   0  0
   16.8400  -11.0830    0.0000 C   0  0
   17.5790  -10.7170    0.0000 C   0  0
   18.2660  -11.1740    0.0000 C   0  0
   19.0050  -10.8080    0.0000 C   0  0
   19.0580   -9.9850    0.0000 C   0  0
   18.3710   -9.5280    0.0000 C   0  0
   17.6320   -9.8940    0.0000 C   0  0
   16.9450   -9.4360    0.0000 C   0  0
   16.9980   -8.6130    0.0000 C   0  0
   16.3110   -8.1550    0.0000 C   0  0
   16.3640   -7.3320    0.0000 C   0  0
   17.1040   -6.9660    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09309

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
15982

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   31.6940   -8.4300    0.0000 C   0  0
   31.6940   -9.2550    0.0000 C   0  0  1  0  0  0
   30.9800   -9.6680    0.0000 C   0  0
   32.4090   -8.0180    0.0000 O   0  0
   30.2650   -9.2550    0.0000 O   0  0
   32.4090   -9.6680    0.0000 O   0  0
   32.4090   -7.1920    0.0000 P   0  0
   31.5840   -7.1920    0.0000 O   0  0
   33.2340   -7.1920    0.0000 O   0  0
   32.4090   -6.3680    0.0000 O   0  0
   33.1230   -5.9550    0.0000 C   0  0
   33.1230   -5.1300    0.0000 C   0  0
   33.8380   -4.7180    0.0000 N   0  0
   25.9780  -14.2050    0.0000 C   0  0
   25.9780  -13.3800    0.0000 C   0  0
   25.2640  -12.9680    0.0000 C   0  0
   25.2640  -12.1420    0.0000 C   0  0
   24.5490  -11.7300    0.0000 C   0  0
   23.8350  -12.1420    0.0000 C   0  0
   23.1200  -11.7300    0.0000 C   0  0
   23.1200  -10.9050    0.0000 C   0  0
   22.4060  -10.4920    0.0000 C   0  0
   22.4060   -9.6680    0.0000 C   0  0
   23.1200   -9.2550    0.0000 C   0  0
   23.8350   -9.6680    0.0000 C   0  0
   24.5490   -9.2550    0.0000 C   0  0
   25.2640   -9.6680    0.0000 C   0  0
   25.9780   -9.2550    0.0000 C   0  0
   26.6930   -9.6680    0.0000 C   0  0
   27.4070   -9.2550    0.0000 C   0  0
   28.1220   -9.6680    0.0000 C   0  0
   28.8360   -9.2550    0.0000 C   0  0
   29.5510   -9.6680    0.0000 C   0  0
   29.5510  -10.4920    0.0000 O   0  0
   49.5560   -9.6680    0.0000 C   0  0
   48.8420   -9.2550    0.0000 C   0  0
   48.1270   -9.6680    0.0000 C   0  0
   47.4120   -9.2550    0.0000 C   0  0
   46.6980   -9.6680    0.0000 C   0  0
   45.9840   -9.2550    0.0000 C   0  0
   45.2690   -9.6680    0.0000 C   0  0
   44.5550   -9.2550    0.0000 C   0  0
   43.8400   -9.6680    0.0000 C   0  0
   43.1260   -9.2550    0.0000 C   0  0
   42.4110   -9.6680    0.0000 C   0  0
   41.6970   -9.2550    0.0000 C   0  0
   40.9820   -9.6680    0.0000 C   0  0
   40.2680   -9.2550    0.0000 C   0  0
   39.5530   -9.6680    0.0000 C   0  0
   38.8390   -9.2550    0.0000 C   0  0
   38.1240   -9.6680    0.0000 C   0  0
   37.4100   -9.2550    0.0000 C   0  0
   36.6960   -9.6680    0.0000 C   0  0
   35.9810   -9.2550    0.0000 C   0  0
   35.2660   -9.6680    0.0000 C   0  0
   34.5520   -9.2550    0.0000 C   0  0
   33.8380   -9.6680    0.0000 C   0  0
   33.1230   -9.2550    0.0000 C   0  0
   33.1230   -8.4300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/24:0)

> <Source_Id>
HMDB09310

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15983

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   29.6600   -1.3060    0.0000 C   0  0
   29.6600   -0.4820    0.0000 C   0  0  1  0  0  0
   28.9450   -0.0690    0.0000 C   0  0
   28.9450   -1.7190    0.0000 O   0  0
   28.2310   -0.4820    0.0000 O   0  0
   30.3740   -0.0690    0.0000 O   0  0
   28.9450   -2.5440    0.0000 P   0  0
   29.7700   -2.5440    0.0000 O   0  0
   28.1200   -2.5440    0.0000 O   0  0
   28.9450   -3.3690    0.0000 O   0  0
   28.2310   -3.7820    0.0000 C   0  0
   28.2310   -4.6060    0.0000 C   0  0
   27.5160   -5.0190    0.0000 N   0  0
   22.5150   -2.9560    0.0000 C   0  0
   21.8000   -2.5440    0.0000 C   0  0
   21.0860   -2.9560    0.0000 C   0  0
   20.3720   -2.5440    0.0000 C   0  0
   19.6570   -2.9560    0.0000 C   0  0
   18.9430   -2.5440    0.0000 C   0  0
   18.9430   -1.7190    0.0000 C   0  0
   19.6570   -1.3060    0.0000 C   0  0
   19.6570   -0.4820    0.0000 C   0  0
   20.3720   -0.0690    0.0000 C   0  0
   21.0860   -0.4820    0.0000 C   0  0
   21.8000   -0.0690    0.0000 C   0  0
   22.5150   -0.4820    0.0000 C   0  0
   23.2290   -0.0690    0.0000 C   0  0
   23.9440   -0.4820    0.0000 C   0  0
   24.6580   -0.0690    0.0000 C   0  0
   25.3730   -0.4820    0.0000 C   0  0
   26.0870   -0.0690    0.0000 C   0  0
   26.8020   -0.4820    0.0000 C   0  0
   27.5160   -0.0690    0.0000 C   0  0
   27.5160    0.7560    0.0000 O   0  0
   38.9480    4.8810    0.0000 C   0  0
   39.6620    4.4680    0.0000 C   0  0
   39.6620    3.6440    0.0000 C   0  0
   40.3770    3.2310    0.0000 C   0  0
   40.3770    2.4060    0.0000 C   0  0
   41.0910    1.9940    0.0000 C   0  0
   41.0910    1.1680    0.0000 C   0  0
   41.8060    0.7560    0.0000 C   0  0
   41.8060   -0.0690    0.0000 C   0  0
   41.0910   -0.4820    0.0000 C   0  0
   40.3770   -0.0690    0.0000 C   0  0
   39.6620   -0.4820    0.0000 C   0  0
   38.9480   -0.0690    0.0000 C   0  0
   38.2330   -0.4820    0.0000 C   0  0
   37.5190   -0.0690    0.0000 C   0  0
   36.8040   -0.4820    0.0000 C   0  0
   36.0900   -0.0690    0.0000 C   0  0
   35.3760   -0.4820    0.0000 C   0  0
   34.6610   -0.0690    0.0000 C   0  0
   33.9460   -0.4820    0.0000 C   0  0
   33.2320   -0.0690    0.0000 C   0  0
   32.5180   -0.4820    0.0000 C   0  0
   31.8030   -0.0690    0.0000 C   0  0
   31.0890   -0.4820    0.0000 C   0  0
   31.0890   -1.3060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/24:1(15Z))

> <Source_Id>
HMDB09311

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15984

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   18.0210   -5.4600    0.0000 C   0  0
   17.2820   -5.8260    0.0000 C   0  0  1  0  0  0
   16.5950   -5.3690    0.0000 C   0  0
   18.7080   -5.9180    0.0000 O   0  0
   15.8560   -5.7350    0.0000 O   0  0
   17.2290   -6.6500    0.0000 O   0  0
   19.4470   -5.5520    0.0000 P   0  0
   19.8130   -6.2910    0.0000 O   0  0
   19.0810   -4.8120    0.0000 O   0  0
   20.1870   -5.1860    0.0000 O   0  0
   20.8730   -5.6430    0.0000 C   0  0
   21.6130   -5.2770    0.0000 C   0  0
   22.2990   -5.7350    0.0000 N   0  0
    9.9930   -7.8390    0.0000 C   0  0
    9.3070   -7.3810    0.0000 C   0  0
    8.5670   -7.7470    0.0000 C   0  0
    7.8810   -7.2900    0.0000 C   0  0
    7.1410   -7.6560    0.0000 C   0  0
    6.4550   -7.1980    0.0000 C   0  0
    6.5080   -6.3750    0.0000 C   0  0
    7.2470   -6.0090    0.0000 C   0  0
    7.3000   -5.1860    0.0000 C   0  0
    8.0390   -4.8200    0.0000 C   0  0
    8.7260   -5.2770    0.0000 C   0  0
    9.4650   -4.9120    0.0000 C   0  0
   10.1520   -5.3690    0.0000 C   0  0
   10.8910   -5.0030    0.0000 C   0  0
   11.5780   -5.4600    0.0000 C   0  0
   12.3170   -5.0940    0.0000 C   0  0
   13.0040   -5.5520    0.0000 C   0  0
   13.7430   -5.1860    0.0000 C   0  0
   14.4300   -5.6430    0.0000 C   0  0
   15.1690   -5.2770    0.0000 C   0  0
   15.2220   -4.4540    0.0000 O   0  0
   16.4900   -7.0160    0.0000 C   0  0
   16.4370   -7.8390    0.0000 C   0  0
   17.1230   -8.2960    0.0000 C   0  0
   17.0710   -9.1200    0.0000 C   0  0
   17.7570   -9.5770    0.0000 C   0  0
   17.7040  -10.4000    0.0000 C   0  0
   18.3910  -10.8580    0.0000 C   0  0
   18.3380  -11.6810    0.0000 C   0  0
   19.0250  -12.1380    0.0000 C   0  0
   18.9720  -12.9620    0.0000 C   0  0
   19.6590  -13.4190    0.0000 C   0  0
   19.6060  -14.2420    0.0000 C   0  0
   20.2920  -14.7000    0.0000 C   0  0
   20.2400  -15.5230    0.0000 C   0  0
   20.9260  -15.9800    0.0000 C   0  0
   20.8730  -16.8040    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/dm16:0)

> <Source_Id>
HMDB09312

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15985

> <Molecular_Formula>
C41H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.3170   -5.3120    0.0000 C   0  0
   16.5780   -5.6780    0.0000 C   0  0  1  0  0  0
   15.8910   -5.2210    0.0000 C   0  0
   18.0040   -5.7700    0.0000 O   0  0
   15.1520   -5.5870    0.0000 O   0  0
   16.5250   -6.5020    0.0000 O   0  0
   18.7430   -5.4040    0.0000 P   0  0
   19.1090   -6.1430    0.0000 O   0  0
   18.3770   -4.6640    0.0000 O   0  0
   19.4830   -5.0380    0.0000 O   0  0
   20.1690   -5.4950    0.0000 C   0  0
   20.9090   -5.1290    0.0000 C   0  0
   21.5950   -5.5870    0.0000 N   0  0
    9.2890   -7.6910    0.0000 C   0  0
    8.6030   -7.2330    0.0000 C   0  0
    7.8630   -7.5990    0.0000 C   0  0
    7.1770   -7.1420    0.0000 C   0  0
    6.4370   -7.5080    0.0000 C   0  0
    5.7510   -7.0500    0.0000 C   0  0
    5.8040   -6.2270    0.0000 C   0  0
    6.5430   -5.8610    0.0000 C   0  0
    6.5960   -5.0380    0.0000 C   0  0
    7.3350   -4.6720    0.0000 C   0  0
    8.0220   -5.1290    0.0000 C   0  0
    8.7610   -4.7630    0.0000 C   0  0
    9.4480   -5.2210    0.0000 C   0  0
   10.1870   -4.8550    0.0000 C   0  0
   10.8740   -5.3120    0.0000 C   0  0
   11.6130   -4.9460    0.0000 C   0  0
   12.3000   -5.4040    0.0000 C   0  0
   13.0390   -5.0380    0.0000 C   0  0
   13.7260   -5.4950    0.0000 C   0  0
   14.4650   -5.1290    0.0000 C   0  0
   14.5180   -4.3060    0.0000 O   0  0
   15.7860   -6.8670    0.0000 C   0  0
   15.7330   -7.6910    0.0000 C   0  0
   16.4190   -8.1480    0.0000 C   0  0
   16.3660   -8.9710    0.0000 C   0  0
   17.0530   -9.4290    0.0000 C   0  0
   17.0000  -10.2520    0.0000 C   0  0
   17.6870  -10.7100    0.0000 C   0  0
   17.6340  -11.5330    0.0000 C   0  0
   18.3210  -11.9900    0.0000 C   0  0
   18.2680  -12.8140    0.0000 C   0  0
   18.9540  -13.2710    0.0000 C   0  0
   18.9020  -14.0940    0.0000 C   0  0
   19.5880  -14.5520    0.0000 C   0  0
   19.5350  -15.3750    0.0000 C   0  0
   20.2220  -15.8320    0.0000 C   0  0
   20.1690  -16.6560    0.0000 C   0  0
   20.8560  -17.1130    0.0000 C   0  0
   20.8030  -17.9360    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/dm18:0)

> <Source_Id>
HMDB09313

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15986

> <Molecular_Formula>
C43H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.582891

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.8080   -6.5580    0.0000 C   0  0
   17.0680   -6.9240    0.0000 C   0  0  1  0  0  0
   16.3810   -6.4670    0.0000 C   0  0
   18.4940   -7.0160    0.0000 O   0  0
   15.6420   -6.8330    0.0000 O   0  0
   17.0150   -7.7480    0.0000 O   0  0
   19.2340   -6.6500    0.0000 P   0  0
   19.6000   -7.3890    0.0000 O   0  0
   18.8680   -5.9100    0.0000 O   0  0
   19.9730   -6.2840    0.0000 O   0  0
   20.6600   -6.7410    0.0000 C   0  0
   21.3990   -6.3750    0.0000 C   0  0
   22.0860   -6.8330    0.0000 N   0  0
    9.7800   -8.9370    0.0000 C   0  0
    9.0930   -8.4790    0.0000 C   0  0
    8.3540   -8.8450    0.0000 C   0  0
    7.6670   -8.3880    0.0000 C   0  0
    6.9280   -8.7540    0.0000 C   0  0
    6.2410   -8.2960    0.0000 C   0  0
    6.2940   -7.4730    0.0000 C   0  0
    7.0330   -7.1070    0.0000 C   0  0
    7.0860   -6.2840    0.0000 C   0  0
    7.8260   -5.9180    0.0000 C   0  0
    8.5120   -6.3750    0.0000 C   0  0
    9.2520   -6.0090    0.0000 C   0  0
    9.9380   -6.4670    0.0000 C   0  0
   10.6780   -6.1010    0.0000 C   0  0
   11.3640   -6.5580    0.0000 C   0  0
   12.1040   -6.1920    0.0000 C   0  0
   12.7900   -6.6500    0.0000 C   0  0
   13.5300   -6.2840    0.0000 C   0  0
   14.2160   -6.7410    0.0000 C   0  0
   14.9560   -6.3750    0.0000 C   0  0
   15.0080   -5.5520    0.0000 O   0  0
   16.2760   -8.1130    0.0000 C   0  0
   16.2230   -8.9370    0.0000 C   0  0
   16.9100   -9.3940    0.0000 C   0  0
   17.6490   -9.0280    0.0000 C   0  0
   18.3360   -9.4860    0.0000 C   0  0
   19.0750   -9.1200    0.0000 C   0  0
   19.7620   -9.5770    0.0000 C   0  0
   20.5010   -9.2110    0.0000 C   0  0
   21.1880   -9.6690    0.0000 C   0  0
   21.9270   -9.3030    0.0000 C   0  0
   22.6140   -9.7600    0.0000 C   0  0
   22.5610  -10.5830    0.0000 C   0  0
   21.8220  -10.9490    0.0000 C   0  0
   21.1350  -10.4920    0.0000 C   0  0
   20.3960  -10.8580    0.0000 C   0  0
   19.7090  -10.4000    0.0000 C   0  0
   18.9700  -10.7660    0.0000 C   0  0
   18.2830  -10.3090    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/dm18:1(11Z))

> <Source_Id>
HMDB09314

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15987

> <Molecular_Formula>
C43H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   18.1580   -6.3020    0.0000 C   0  0
   17.4180   -6.6680    0.0000 C   0  0  1  0  0  0
   16.7320   -6.2110    0.0000 C   0  0
   18.8440   -6.7600    0.0000 O   0  0
   15.9920   -6.5770    0.0000 O   0  0
   17.3660   -7.4910    0.0000 O   0  0
   19.5840   -6.3940    0.0000 P   0  0
   19.9500   -7.1330    0.0000 O   0  0
   19.2180   -5.6540    0.0000 O   0  0
   20.3230   -6.0280    0.0000 O   0  0
   21.0100   -6.4850    0.0000 C   0  0
   21.7490   -6.1190    0.0000 C   0  0
   22.4360   -6.5770    0.0000 N   0  0
   10.1300   -8.6810    0.0000 C   0  0
    9.4430   -8.2230    0.0000 C   0  0
    8.7040   -8.5890    0.0000 C   0  0
    8.0170   -8.1320    0.0000 C   0  0
    7.2780   -8.4980    0.0000 C   0  0
    6.5910   -8.0400    0.0000 C   0  0
    6.6440   -7.2170    0.0000 C   0  0
    7.3840   -6.8510    0.0000 C   0  0
    7.4360   -6.0280    0.0000 C   0  0
    8.1760   -5.6620    0.0000 C   0  0
    8.8620   -6.1190    0.0000 C   0  0
    9.6020   -5.7530    0.0000 C   0  0
   10.2880   -6.2110    0.0000 C   0  0
   11.0280   -5.8450    0.0000 C   0  0
   11.7140   -6.3020    0.0000 C   0  0
   12.4540   -5.9360    0.0000 C   0  0
   13.1400   -6.3940    0.0000 C   0  0
   13.8800   -6.0280    0.0000 C   0  0
   14.5660   -6.4850    0.0000 C   0  0
   15.3060   -6.1190    0.0000 C   0  0
   15.3590   -5.2960    0.0000 O   0  0
   16.6260   -7.8570    0.0000 C   0  0
   16.5730   -8.6810    0.0000 C   0  0
   17.2600   -9.1380    0.0000 C   0  0
   17.9990   -8.7720    0.0000 C   0  0
   18.6860   -9.2300    0.0000 C   0  0
   19.4250   -8.8640    0.0000 C   0  0
   20.1120   -9.3210    0.0000 C   0  0
   20.8510   -8.9550    0.0000 C   0  0
   21.5380   -9.4120    0.0000 C   0  0
   21.4850  -10.2360    0.0000 C   0  0
   20.7460  -10.6020    0.0000 C   0  0
   20.0590  -10.1440    0.0000 C   0  0
   19.3200  -10.5100    0.0000 C   0  0
   18.6330  -10.0530    0.0000 C   0  0
   17.8940  -10.4190    0.0000 C   0  0
   17.2070   -9.9610    0.0000 C   0  0
   16.4680  -10.3270    0.0000 C   0  0
   15.7810   -9.8700    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:2(11Z,14Z)/dm18:1(9Z))

> <Source_Id>
HMDB09315

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:2(11Z,14Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
15988

> <Molecular_Formula>
C43H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.567241

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   28.3490   -6.7380    0.0000 C   0  0
   28.3490   -7.5630    0.0000 C   0  0  1  0  0  0
   27.6350   -7.9750    0.0000 C   0  0
   29.0640   -6.3250    0.0000 O   0  0
   26.9200   -7.5630    0.0000 O   0  0
   29.0640   -7.9750    0.0000 O   0  0
   29.0640   -5.5000    0.0000 P   0  0
   28.2390   -5.5000    0.0000 O   0  0
   29.8890   -5.5000    0.0000 O   0  0
   29.0640   -4.6750    0.0000 O   0  0
   29.7780   -4.2630    0.0000 C   0  0
   29.7780   -3.4380    0.0000 C   0  0
   30.4930   -3.0250    0.0000 N   0  0
   31.9220   -8.8000    0.0000 C   0  0
   31.2070   -9.2130    0.0000 C   0  0
   30.4930   -8.8000    0.0000 C   0  0
   29.7780   -9.2130    0.0000 C   0  0
   29.0640   -8.8000    0.0000 C   0  0
   28.3490   -9.2130    0.0000 C   0  0
   27.6350   -8.8000    0.0000 C   0  0
   26.9200   -9.2130    0.0000 C   0  0
   26.9200  -10.0380    0.0000 C   0  0
   26.2060  -10.4500    0.0000 C   0  0
   25.4920  -10.0380    0.0000 C   0  0
   24.7770  -10.4500    0.0000 C   0  0
   24.0620  -10.0380    0.0000 C   0  0
   24.0620   -9.2130    0.0000 C   0  0
   23.3480   -8.8000    0.0000 C   0  0
   23.3480   -7.9750    0.0000 C   0  0
   24.0620   -7.5630    0.0000 C   0  0
   24.7770   -7.9750    0.0000 C   0  0
   25.4920   -7.5630    0.0000 C   0  0
   26.2060   -7.9750    0.0000 C   0  0
   26.2060   -8.8000    0.0000 O   0  0
   39.0660   -7.9750    0.0000 C   0  0
   38.3520   -7.5630    0.0000 C   0  0
   37.6380   -7.9750    0.0000 C   0  0
   36.9230   -7.5630    0.0000 C   0  0
   36.2080   -7.9750    0.0000 C   0  0
   35.4940   -7.5630    0.0000 C   0  0
   34.7800   -7.9750    0.0000 C   0  0
   34.0650   -7.5630    0.0000 C   0  0
   33.3510   -7.9750    0.0000 C   0  0
   32.6360   -7.5630    0.0000 C   0  0
   31.9220   -7.9750    0.0000 C   0  0
   31.2070   -7.5630    0.0000 C   0  0
   30.4930   -7.9750    0.0000 C   0  0
   29.7780   -7.5630    0.0000 C   0  0
   29.7780   -6.7380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/14:0)

> <Source_Id>
HMDB09316

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15989

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   26.6780   -5.7790    0.0000 C   0  0
   26.6780   -4.9540    0.0000 C   0  0  1  0  0  0
   25.9630   -4.5420    0.0000 C   0  0
   25.9630   -6.1920    0.0000 O   0  0
   25.2490   -4.9540    0.0000 O   0  0
   27.3920   -4.5420    0.0000 O   0  0
   25.9630   -7.0170    0.0000 P   0  0
   26.7880   -7.0170    0.0000 O   0  0
   25.1380   -7.0170    0.0000 O   0  0
   25.9630   -7.8420    0.0000 O   0  0
   25.2490   -8.2540    0.0000 C   0  0
   25.2490   -9.0790    0.0000 C   0  0
   24.5340   -9.4920    0.0000 N   0  0
   25.2490  -12.3790    0.0000 C   0  0
   24.5340  -11.9670    0.0000 C   0  0
   24.5340  -11.1420    0.0000 C   0  0
   23.8200  -10.7290    0.0000 C   0  0
   23.8200   -9.9040    0.0000 C   0  0
   23.1060   -9.4920    0.0000 C   0  0
   23.1060   -8.6670    0.0000 C   0  0
   22.3910   -8.2540    0.0000 C   0  0
   21.6770   -8.6670    0.0000 C   0  0
   20.9620   -8.2540    0.0000 C   0  0
   20.9620   -7.4290    0.0000 C   0  0
   20.2480   -7.0170    0.0000 C   0  0
   20.2480   -6.1920    0.0000 C   0  0
   20.9620   -5.7790    0.0000 C   0  0
   20.9620   -4.9540    0.0000 C   0  0
   21.6770   -4.5420    0.0000 C   0  0
   22.3910   -4.9540    0.0000 C   0  0
   23.1060   -4.5420    0.0000 C   0  0
   23.8200   -4.9540    0.0000 C   0  0
   24.5340   -4.5420    0.0000 C   0  0
   24.5340   -3.7170    0.0000 O   0  0
   33.1080   -2.0670    0.0000 C   0  0
   33.8230   -2.4790    0.0000 C   0  0
   33.8230   -3.3040    0.0000 C   0  0
   34.5370   -3.7170    0.0000 C   0  0
   34.5370   -4.5420    0.0000 C   0  0
   33.8230   -4.9540    0.0000 C   0  0
   33.1080   -4.5420    0.0000 C   0  0
   32.3940   -4.9540    0.0000 C   0  0
   31.6790   -4.5420    0.0000 C   0  0
   30.9650   -4.9540    0.0000 C   0  0
   30.2500   -4.5420    0.0000 C   0  0
   29.5360   -4.9540    0.0000 C   0  0
   28.8210   -4.5420    0.0000 C   0  0
   28.1070   -4.9540    0.0000 C   0  0
   28.1070   -5.7790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/14:1(9Z))

> <Source_Id>
HMDB09317

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
15990

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   26.9840   -5.6820    0.0000 C   0  0
   26.9840   -4.8570    0.0000 C   0  0  1  0  0  0
   26.2690   -4.4440    0.0000 C   0  0
   26.2690   -6.0940    0.0000 O   0  0
   25.5550   -4.8570    0.0000 O   0  0
   27.6980   -4.4440    0.0000 O   0  0
   26.2690   -6.9190    0.0000 P   0  0
   27.0940   -6.9190    0.0000 O   0  0
   25.4440   -6.9190    0.0000 O   0  0
   26.2690   -7.7440    0.0000 O   0  0
   25.5550   -8.1570    0.0000 C   0  0
   25.5550   -8.9820    0.0000 C   0  0
   24.8400   -9.3940    0.0000 N   0  0
   25.5550  -12.2820    0.0000 C   0  0
   24.8400  -11.8690    0.0000 C   0  0
   24.8400  -11.0440    0.0000 C   0  0
   24.1260  -10.6320    0.0000 C   0  0
   24.1260   -9.8070    0.0000 C   0  0
   23.4110   -9.3940    0.0000 C   0  0
   23.4110   -8.5690    0.0000 C   0  0
   22.6970   -8.1570    0.0000 C   0  0
   21.9820   -8.5690    0.0000 C   0  0
   21.2680   -8.1570    0.0000 C   0  0
   21.2680   -7.3320    0.0000 C   0  0
   20.5530   -6.9190    0.0000 C   0  0
   20.5530   -6.0940    0.0000 C   0  0
   21.2680   -5.6820    0.0000 C   0  0
   21.2680   -4.8570    0.0000 C   0  0
   21.9820   -4.4440    0.0000 C   0  0
   22.6970   -4.8570    0.0000 C   0  0
   23.4110   -4.4440    0.0000 C   0  0
   24.1260   -4.8570    0.0000 C   0  0
   24.8400   -4.4440    0.0000 C   0  0
   24.8400   -3.6190    0.0000 O   0  0
   38.4150   -4.8570    0.0000 C   0  0
   37.7010   -4.4440    0.0000 C   0  0
   36.9860   -4.8570    0.0000 C   0  0
   36.2720   -4.4440    0.0000 C   0  0
   35.5570   -4.8570    0.0000 C   0  0
   34.8430   -4.4440    0.0000 C   0  0
   34.1280   -4.8570    0.0000 C   0  0
   33.4140   -4.4440    0.0000 C   0  0
   32.6990   -4.8570    0.0000 C   0  0
   31.9850   -4.4440    0.0000 C   0  0
   31.2700   -4.8570    0.0000 C   0  0
   30.5560   -4.4440    0.0000 C   0  0
   29.8410   -4.8570    0.0000 C   0  0
   29.1270   -4.4440    0.0000 C   0  0
   28.4120   -4.8570    0.0000 C   0  0
   28.4120   -5.6820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/15:0)

> <Source_Id>
HMDB09318

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15991

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.4430   -6.9740    0.0000 C   0  0
   28.4430   -7.7990    0.0000 C   0  0  1  0  0  0
   27.7280   -8.2120    0.0000 C   0  0
   29.1570   -6.5620    0.0000 O   0  0
   27.0140   -7.7990    0.0000 O   0  0
   29.1570   -8.2120    0.0000 O   0  0
   29.1570   -5.7370    0.0000 P   0  0
   28.3320   -5.7370    0.0000 O   0  0
   29.9820   -5.7370    0.0000 O   0  0
   29.1570   -4.9120    0.0000 O   0  0
   29.8720   -4.4990    0.0000 C   0  0
   29.8720   -3.6740    0.0000 C   0  0
   30.5860   -3.2620    0.0000 N   0  0
   32.0150   -9.0370    0.0000 C   0  0
   31.3010   -9.4490    0.0000 C   0  0
   30.5860   -9.0370    0.0000 C   0  0
   29.8720   -9.4490    0.0000 C   0  0
   29.1570   -9.0370    0.0000 C   0  0
   28.4430   -9.4490    0.0000 C   0  0
   27.7280   -9.0370    0.0000 C   0  0
   27.0140   -9.4490    0.0000 C   0  0
   27.0140  -10.2740    0.0000 C   0  0
   26.3000  -10.6870    0.0000 C   0  0
   25.5850  -10.2740    0.0000 C   0  0
   24.8710  -10.6870    0.0000 C   0  0
   24.1560  -10.2740    0.0000 C   0  0
   24.1560   -9.4490    0.0000 C   0  0
   23.4420   -9.0370    0.0000 C   0  0
   23.4420   -8.2120    0.0000 C   0  0
   24.1560   -7.7990    0.0000 C   0  0
   24.8710   -8.2120    0.0000 C   0  0
   25.5850   -7.7990    0.0000 C   0  0
   26.3000   -8.2120    0.0000 C   0  0
   26.3000   -9.0370    0.0000 O   0  0
   40.5890   -8.2120    0.0000 C   0  0
   39.8740   -7.7990    0.0000 C   0  0
   39.1600   -8.2120    0.0000 C   0  0
   38.4460   -7.7990    0.0000 C   0  0
   37.7310   -8.2120    0.0000 C   0  0
   37.0170   -7.7990    0.0000 C   0  0
   36.3020   -8.2120    0.0000 C   0  0
   35.5880   -7.7990    0.0000 C   0  0
   34.8730   -8.2120    0.0000 C   0  0
   34.1590   -7.7990    0.0000 C   0  0
   33.4440   -8.2120    0.0000 C   0  0
   32.7300   -7.7990    0.0000 C   0  0
   32.0150   -8.2120    0.0000 C   0  0
   31.3010   -7.7990    0.0000 C   0  0
   30.5860   -8.2120    0.0000 C   0  0
   29.8720   -7.7990    0.0000 C   0  0
   29.8720   -6.9740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/16:0)

> <Source_Id>
HMDB09319

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15992

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   26.5310   -5.5140    0.0000 C   0  0
   26.5310   -4.6890    0.0000 C   0  0  1  0  0  0
   25.8160   -4.2760    0.0000 C   0  0
   25.8160   -5.9260    0.0000 O   0  0
   25.1020   -4.6890    0.0000 O   0  0
   27.2450   -4.2760    0.0000 O   0  0
   25.8160   -6.7510    0.0000 P   0  0
   26.6410   -6.7510    0.0000 O   0  0
   24.9910   -6.7510    0.0000 O   0  0
   25.8160   -7.5760    0.0000 O   0  0
   25.1020   -7.9890    0.0000 C   0  0
   25.1020   -8.8140    0.0000 C   0  0
   24.3870   -9.2260    0.0000 N   0  0
   25.1020  -12.1140    0.0000 C   0  0
   24.3870  -11.7010    0.0000 C   0  0
   24.3870  -10.8760    0.0000 C   0  0
   23.6730  -10.4640    0.0000 C   0  0
   23.6730   -9.6390    0.0000 C   0  0
   22.9580   -9.2260    0.0000 C   0  0
   22.9580   -8.4010    0.0000 C   0  0
   22.2440   -7.9890    0.0000 C   0  0
   21.5290   -8.4010    0.0000 C   0  0
   20.8150   -7.9890    0.0000 C   0  0
   20.8150   -7.1640    0.0000 C   0  0
   20.1000   -6.7510    0.0000 C   0  0
   20.1000   -5.9260    0.0000 C   0  0
   20.8150   -5.5140    0.0000 C   0  0
   20.8150   -4.6890    0.0000 C   0  0
   21.5290   -4.2760    0.0000 C   0  0
   22.2440   -4.6890    0.0000 C   0  0
   22.9580   -4.2760    0.0000 C   0  0
   23.6730   -4.6890    0.0000 C   0  0
   24.3870   -4.2760    0.0000 C   0  0
   24.3870   -3.4510    0.0000 O   0  0
   32.2460   -0.5640    0.0000 C   0  0
   32.9610   -0.9760    0.0000 C   0  0
   32.9610   -1.8010    0.0000 C   0  0
   33.6750   -2.2140    0.0000 C   0  0
   33.6750   -3.0390    0.0000 C   0  0
   34.3900   -3.4510    0.0000 C   0  0
   34.3900   -4.2760    0.0000 C   0  0
   33.6750   -4.6890    0.0000 C   0  0
   32.9610   -4.2760    0.0000 C   0  0
   32.2460   -4.6890    0.0000 C   0  0
   31.5320   -4.2760    0.0000 C   0  0
   30.8170   -4.6890    0.0000 C   0  0
   30.1030   -4.2760    0.0000 C   0  0
   29.3880   -4.6890    0.0000 C   0  0
   28.6740   -4.2760    0.0000 C   0  0
   27.9600   -4.6890    0.0000 C   0  0
   27.9600   -5.5140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/16:1(9Z))

> <Source_Id>
HMDB09320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
15993

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.5220   -7.2200    0.0000 C   0  0
   28.5220   -8.0450    0.0000 C   0  0  1  0  0  0
   27.8080   -8.4570    0.0000 C   0  0
   29.2370   -6.8070    0.0000 O   0  0
   27.0940   -8.0450    0.0000 O   0  0
   29.2370   -8.4570    0.0000 O   0  0
   29.2370   -5.9820    0.0000 P   0  0
   28.4120   -5.9820    0.0000 O   0  0
   30.0620   -5.9820    0.0000 O   0  0
   29.2370   -5.1570    0.0000 O   0  0
   29.9510   -4.7450    0.0000 C   0  0
   29.9510   -3.9200    0.0000 C   0  0
   30.6660   -3.5070    0.0000 N   0  0
   32.0950   -9.2820    0.0000 C   0  0
   31.3800   -9.6950    0.0000 C   0  0
   30.6660   -9.2820    0.0000 C   0  0
   29.9510   -9.6950    0.0000 C   0  0
   29.2370   -9.2820    0.0000 C   0  0
   28.5220   -9.6950    0.0000 C   0  0
   27.8080   -9.2820    0.0000 C   0  0
   27.0940   -9.6950    0.0000 C   0  0
   27.0940  -10.5200    0.0000 C   0  0
   26.3790  -10.9320    0.0000 C   0  0
   25.6650  -10.5200    0.0000 C   0  0
   24.9500  -10.9320    0.0000 C   0  0
   24.2360  -10.5200    0.0000 C   0  0
   24.2360   -9.6950    0.0000 C   0  0
   23.5210   -9.2820    0.0000 C   0  0
   23.5210   -8.4570    0.0000 C   0  0
   24.2360   -8.0450    0.0000 C   0  0
   24.9500   -8.4570    0.0000 C   0  0
   25.6650   -8.0450    0.0000 C   0  0
   26.3790   -8.4570    0.0000 C   0  0
   26.3790   -9.2820    0.0000 O   0  0
   42.0970   -8.4570    0.0000 C   0  0
   41.3830   -8.0450    0.0000 C   0  0
   40.6680   -8.4570    0.0000 C   0  0
   39.9540   -8.0450    0.0000 C   0  0
   39.2400   -8.4570    0.0000 C   0  0
   38.5250   -8.0450    0.0000 C   0  0
   37.8110   -8.4570    0.0000 C   0  0
   37.0960   -8.0450    0.0000 C   0  0
   36.3820   -8.4570    0.0000 C   0  0
   35.6670   -8.0450    0.0000 C   0  0
   34.9530   -8.4570    0.0000 C   0  0
   34.2380   -8.0450    0.0000 C   0  0
   33.5240   -8.4570    0.0000 C   0  0
   32.8090   -8.0450    0.0000 C   0  0
   32.0950   -8.4570    0.0000 C   0  0
   31.3800   -8.0450    0.0000 C   0  0
   30.6660   -8.4570    0.0000 C   0  0
   29.9510   -8.0450    0.0000 C   0  0
   29.9510   -7.2200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:0)

> <Source_Id>
HMDB09321

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15994

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.6390   -5.2540    0.0000 C   0  0
   26.6390   -4.4290    0.0000 C   0  0  1  0  0  0
   25.9250   -4.0170    0.0000 C   0  0
   25.9250   -5.6670    0.0000 O   0  0
   25.2100   -4.4290    0.0000 O   0  0
   27.3540   -4.0170    0.0000 O   0  0
   25.9250   -6.4920    0.0000 P   0  0
   26.7500   -6.4920    0.0000 O   0  0
   25.1000   -6.4920    0.0000 O   0  0
   25.9250   -7.3170    0.0000 O   0  0
   25.2100   -7.7290    0.0000 C   0  0
   25.2100   -8.5540    0.0000 C   0  0
   24.4960   -8.9670    0.0000 N   0  0
   25.2100  -11.8540    0.0000 C   0  0
   24.4960  -11.4420    0.0000 C   0  0
   24.4960  -10.6170    0.0000 C   0  0
   23.7810  -10.2040    0.0000 C   0  0
   23.7810   -9.3790    0.0000 C   0  0
   23.0670   -8.9670    0.0000 C   0  0
   23.0670   -8.1420    0.0000 C   0  0
   22.3520   -7.7290    0.0000 C   0  0
   21.6380   -8.1420    0.0000 C   0  0
   20.9240   -7.7290    0.0000 C   0  0
   20.9240   -6.9040    0.0000 C   0  0
   20.2090   -6.4920    0.0000 C   0  0
   20.2090   -5.6670    0.0000 C   0  0
   20.9240   -5.2540    0.0000 C   0  0
   20.9240   -4.4290    0.0000 C   0  0
   21.6380   -4.0170    0.0000 C   0  0
   22.3520   -4.4290    0.0000 C   0  0
   23.0670   -4.0170    0.0000 C   0  0
   23.7810   -4.4290    0.0000 C   0  0
   24.4960   -4.0170    0.0000 C   0  0
   24.4960   -3.1920    0.0000 O   0  0
   33.7840   -0.3040    0.0000 C   0  0
   34.4980   -0.7170    0.0000 C   0  0
   34.4980   -1.5420    0.0000 C   0  0
   35.2130   -1.9540    0.0000 C   0  0
   35.2130   -2.7790    0.0000 C   0  0
   35.9270   -3.1920    0.0000 C   0  0
   35.9270   -4.0170    0.0000 C   0  0
   35.2130   -4.4290    0.0000 C   0  0
   34.4980   -4.0170    0.0000 C   0  0
   33.7840   -4.4290    0.0000 C   0  0
   33.0700   -4.0170    0.0000 C   0  0
   32.3550   -4.4290    0.0000 C   0  0
   31.6400   -4.0170    0.0000 C   0  0
   30.9260   -4.4290    0.0000 C   0  0
   30.2120   -4.0170    0.0000 C   0  0
   29.4970   -4.4290    0.0000 C   0  0
   28.7830   -4.0170    0.0000 C   0  0
   28.0680   -4.4290    0.0000 C   0  0
   28.0680   -5.2540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Source_Id>
HMDB09322

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
15995

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.2960   -5.2410    0.0000 C   0  0
   26.2960   -4.4160    0.0000 C   0  0  1  0  0  0
   25.5810   -4.0040    0.0000 C   0  0
   25.5810   -5.6540    0.0000 O   0  0
   24.8660   -4.4160    0.0000 O   0  0
   27.0100   -4.0040    0.0000 O   0  0
   25.5810   -6.4790    0.0000 P   0  0
   26.4060   -6.4790    0.0000 O   0  0
   24.7560   -6.4790    0.0000 O   0  0
   25.5810   -7.3040    0.0000 O   0  0
   24.8660   -7.7160    0.0000 C   0  0
   24.8660   -8.5410    0.0000 C   0  0
   24.1520   -8.9540    0.0000 N   0  0
   24.8660  -11.8410    0.0000 C   0  0
   24.1520  -11.4290    0.0000 C   0  0
   24.1520  -10.6040    0.0000 C   0  0
   23.4380  -10.1910    0.0000 C   0  0
   23.4380   -9.3660    0.0000 C   0  0
   22.7230   -8.9540    0.0000 C   0  0
   22.7230   -8.1290    0.0000 C   0  0
   22.0090   -7.7160    0.0000 C   0  0
   21.2940   -8.1290    0.0000 C   0  0
   20.5800   -7.7160    0.0000 C   0  0
   20.5800   -6.8910    0.0000 C   0  0
   19.8650   -6.4790    0.0000 C   0  0
   19.8650   -5.6540    0.0000 C   0  0
   20.5800   -5.2410    0.0000 C   0  0
   20.5800   -4.4160    0.0000 C   0  0
   21.2940   -4.0040    0.0000 C   0  0
   22.0090   -4.4160    0.0000 C   0  0
   22.7230   -4.0040    0.0000 C   0  0
   23.4380   -4.4160    0.0000 C   0  0
   24.1520   -4.0040    0.0000 C   0  0
   24.1520   -3.1790    0.0000 O   0  0
   31.2970    0.9460    0.0000 C   0  0
   32.0110    0.5340    0.0000 C   0  0
   32.0110   -0.2910    0.0000 C   0  0
   32.7260   -0.7040    0.0000 C   0  0
   32.7260   -1.5290    0.0000 C   0  0
   33.4400   -1.9410    0.0000 C   0  0
   33.4400   -2.7660    0.0000 C   0  0
   34.1550   -3.1790    0.0000 C   0  0
   34.1550   -4.0040    0.0000 C   0  0
   33.4400   -4.4160    0.0000 C   0  0
   32.7260   -4.0040    0.0000 C   0  0
   32.0110   -4.4160    0.0000 C   0  0
   31.2970   -4.0040    0.0000 C   0  0
   30.5820   -4.4160    0.0000 C   0  0
   29.8680   -4.0040    0.0000 C   0  0
   29.1530   -4.4160    0.0000 C   0  0
   28.4390   -4.0040    0.0000 C   0  0
   27.7240   -4.4160    0.0000 C   0  0
   27.7240   -5.2410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Source_Id>
HMDB09323

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
15996

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.4560   -5.3070    0.0000 C   0  0
   26.4560   -4.4820    0.0000 C   0  0  1  0  0  0
   25.7410   -4.0700    0.0000 C   0  0
   25.7410   -5.7200    0.0000 O   0  0
   25.0270   -4.4820    0.0000 O   0  0
   27.1700   -4.0700    0.0000 O   0  0
   25.7410   -6.5450    0.0000 P   0  0
   26.5660   -6.5450    0.0000 O   0  0
   24.9160   -6.5450    0.0000 O   0  0
   25.7410   -7.3700    0.0000 O   0  0
   25.0270   -7.7820    0.0000 C   0  0
   25.0270   -8.6070    0.0000 C   0  0
   24.3120   -9.0200    0.0000 N   0  0
   25.0270  -11.9070    0.0000 C   0  0
   24.3120  -11.4950    0.0000 C   0  0
   24.3120  -10.6700    0.0000 C   0  0
   23.5980  -10.2570    0.0000 C   0  0
   23.5980   -9.4320    0.0000 C   0  0
   22.8840   -9.0200    0.0000 C   0  0
   22.8840   -8.1950    0.0000 C   0  0
   22.1690   -7.7820    0.0000 C   0  0
   21.4550   -8.1950    0.0000 C   0  0
   20.7400   -7.7820    0.0000 C   0  0
   20.7400   -6.9570    0.0000 C   0  0
   20.0260   -6.5450    0.0000 C   0  0
   20.0260   -5.7200    0.0000 C   0  0
   20.7400   -5.3070    0.0000 C   0  0
   20.7400   -4.4820    0.0000 C   0  0
   21.4550   -4.0700    0.0000 C   0  0
   22.1690   -4.4820    0.0000 C   0  0
   22.8840   -4.0700    0.0000 C   0  0
   23.5980   -4.4820    0.0000 C   0  0
   24.3120   -4.0700    0.0000 C   0  0
   24.3120   -3.2450    0.0000 O   0  0
   31.4570   -1.5950    0.0000 C   0  0
   32.1720   -2.0070    0.0000 C   0  0
   32.8860   -1.5950    0.0000 C   0  0
   33.6010   -2.0070    0.0000 C   0  0
   34.3150   -1.5950    0.0000 C   0  0
   35.0300   -2.0070    0.0000 C   0  0
   35.0300   -2.8320    0.0000 C   0  0
   34.3150   -3.2450    0.0000 C   0  0
   34.3150   -4.0700    0.0000 C   0  0
   33.6010   -4.4820    0.0000 C   0  0
   32.8860   -4.0700    0.0000 C   0  0
   32.1720   -4.4820    0.0000 C   0  0
   31.4570   -4.0700    0.0000 C   0  0
   30.7430   -4.4820    0.0000 C   0  0
   30.0280   -4.0700    0.0000 C   0  0
   29.3140   -4.4820    0.0000 C   0  0
   28.5990   -4.0700    0.0000 C   0  0
   27.8850   -4.4820    0.0000 C   0  0
   27.8850   -5.3070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09324

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
15997

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.8580   -6.2730    0.0000 C   0  0
   27.8580   -7.0980    0.0000 C   0  0  1  0  0  0
   27.1430   -7.5100    0.0000 C   0  0
   28.5720   -5.8600    0.0000 O   0  0
   26.4290   -7.0980    0.0000 O   0  0
   28.5720   -7.5100    0.0000 O   0  0
   28.5720   -5.0350    0.0000 P   0  0
   27.7470   -5.0350    0.0000 O   0  0
   29.3970   -5.0350    0.0000 O   0  0
   28.5720   -4.2100    0.0000 O   0  0
   29.2870   -3.7980    0.0000 C   0  0
   29.2870   -2.9730    0.0000 C   0  0
   30.0010   -2.5600    0.0000 N   0  0
   31.4300   -8.3350    0.0000 C   0  0
   30.7160   -8.7480    0.0000 C   0  0
   30.0010   -8.3350    0.0000 C   0  0
   29.2870   -8.7480    0.0000 C   0  0
   28.5720   -8.3350    0.0000 C   0  0
   27.8580   -8.7480    0.0000 C   0  0
   27.1430   -8.3350    0.0000 C   0  0
   26.4290   -8.7480    0.0000 C   0  0
   26.4290   -9.5730    0.0000 C   0  0
   25.7140   -9.9850    0.0000 C   0  0
   25.0000   -9.5730    0.0000 C   0  0
   24.2860   -9.9850    0.0000 C   0  0
   23.5710   -9.5730    0.0000 C   0  0
   23.5710   -8.7480    0.0000 C   0  0
   22.8570   -8.3350    0.0000 C   0  0
   22.8570   -7.5100    0.0000 C   0  0
   23.5710   -7.0980    0.0000 C   0  0
   24.2860   -7.5100    0.0000 C   0  0
   25.0000   -7.0980    0.0000 C   0  0
   25.7140   -7.5100    0.0000 C   0  0
   25.7140   -8.3350    0.0000 O   0  0
   30.7160   -6.2730    0.0000 C   0  0
   31.4300   -5.8600    0.0000 C   0  0
   31.4300   -5.0350    0.0000 C   0  0
   32.1450   -4.6230    0.0000 C   0  0
   32.1450   -3.7980    0.0000 C   0  0
   32.8590   -3.3850    0.0000 C   0  0
   33.5740   -3.7980    0.0000 C   0  0
   33.5740   -4.6230    0.0000 C   0  0
   34.2880   -5.0350    0.0000 C   0  0
   34.2880   -5.8600    0.0000 C   0  0
   33.5740   -6.2730    0.0000 C   0  0
   33.5740   -7.0980    0.0000 C   0  0
   32.8590   -7.5100    0.0000 C   0  0
   32.1450   -7.0980    0.0000 C   0  0
   31.4300   -7.5100    0.0000 C   0  0
   30.7160   -7.0980    0.0000 C   0  0
   30.0010   -7.5100    0.0000 C   0  0
   29.2870   -7.0980    0.0000 C   0  0
   29.2870   -6.2730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09325

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
15998

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.4560   -5.2090    0.0000 C   0  0
   26.4560   -4.3840    0.0000 C   0  0  1  0  0  0
   25.7410   -3.9720    0.0000 C   0  0
   25.7410   -5.6220    0.0000 O   0  0
   25.0270   -4.3840    0.0000 O   0  0
   27.1700   -3.9720    0.0000 O   0  0
   25.7410   -6.4470    0.0000 P   0  0
   26.5660   -6.4470    0.0000 O   0  0
   24.9160   -6.4470    0.0000 O   0  0
   25.7410   -7.2720    0.0000 O   0  0
   25.0270   -7.6840    0.0000 C   0  0
   25.0270   -8.5090    0.0000 C   0  0
   24.3120   -8.9220    0.0000 N   0  0
   25.0270  -11.8090    0.0000 C   0  0
   24.3120  -11.3970    0.0000 C   0  0
   24.3120  -10.5720    0.0000 C   0  0
   23.5980  -10.1590    0.0000 C   0  0
   23.5980   -9.3340    0.0000 C   0  0
   22.8840   -8.9220    0.0000 C   0  0
   22.8840   -8.0970    0.0000 C   0  0
   22.1690   -7.6840    0.0000 C   0  0
   21.4550   -8.0970    0.0000 C   0  0
   20.7400   -7.6840    0.0000 C   0  0
   20.7400   -6.8590    0.0000 C   0  0
   20.0260   -6.4470    0.0000 C   0  0
   20.0260   -5.6220    0.0000 C   0  0
   20.7400   -5.2090    0.0000 C   0  0
   20.7400   -4.3840    0.0000 C   0  0
   21.4550   -3.9720    0.0000 C   0  0
   22.1690   -4.3840    0.0000 C   0  0
   22.8840   -3.9720    0.0000 C   0  0
   23.5980   -4.3840    0.0000 C   0  0
   24.3120   -3.9720    0.0000 C   0  0
   24.3120   -3.1470    0.0000 O   0  0
   32.1720   -0.2590    0.0000 C   0  0
   32.8860   -0.6720    0.0000 C   0  0
   33.6010   -0.2590    0.0000 C   0  0
   34.3150   -0.6720    0.0000 C   0  0
   34.3150   -1.4970    0.0000 C   0  0
   35.0300   -1.9090    0.0000 C   0  0
   35.0300   -2.7340    0.0000 C   0  0
   34.3150   -3.1470    0.0000 C   0  0
   34.3150   -3.9720    0.0000 C   0  0
   33.6010   -4.3840    0.0000 C   0  0
   32.8860   -3.9720    0.0000 C   0  0
   32.1720   -4.3840    0.0000 C   0  0
   31.4570   -3.9720    0.0000 C   0  0
   30.7430   -4.3840    0.0000 C   0  0
   30.0280   -3.9720    0.0000 C   0  0
   29.3140   -4.3840    0.0000 C   0  0
   28.5990   -3.9720    0.0000 C   0  0
   27.8850   -4.3840    0.0000 C   0  0
   27.8850   -5.2090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09326

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
15999

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.8580   -6.1590    0.0000 C   0  0
   27.8580   -6.9840    0.0000 C   0  0  1  0  0  0
   27.1430   -7.3970    0.0000 C   0  0
   28.5720   -5.7470    0.0000 O   0  0
   26.4290   -6.9840    0.0000 O   0  0
   28.5720   -7.3970    0.0000 O   0  0
   28.5720   -4.9220    0.0000 P   0  0
   27.7470   -4.9220    0.0000 O   0  0
   29.3970   -4.9220    0.0000 O   0  0
   28.5720   -4.0970    0.0000 O   0  0
   29.2870   -3.6840    0.0000 C   0  0
   29.2870   -2.8590    0.0000 C   0  0
   30.0010   -2.4470    0.0000 N   0  0
   31.4300   -8.2220    0.0000 C   0  0
   30.7160   -8.6340    0.0000 C   0  0
   30.0010   -8.2220    0.0000 C   0  0
   29.2870   -8.6340    0.0000 C   0  0
   28.5720   -8.2220    0.0000 C   0  0
   27.8580   -8.6340    0.0000 C   0  0
   27.1430   -8.2220    0.0000 C   0  0
   26.4290   -8.6340    0.0000 C   0  0
   26.4290   -9.4590    0.0000 C   0  0
   25.7140   -9.8720    0.0000 C   0  0
   25.0000   -9.4590    0.0000 C   0  0
   24.2860   -9.8720    0.0000 C   0  0
   23.5710   -9.4590    0.0000 C   0  0
   23.5710   -8.6340    0.0000 C   0  0
   22.8570   -8.2220    0.0000 C   0  0
   22.8570   -7.3970    0.0000 C   0  0
   23.5710   -6.9840    0.0000 C   0  0
   24.2860   -7.3970    0.0000 C   0  0
   25.0000   -6.9840    0.0000 C   0  0
   25.7140   -7.3970    0.0000 C   0  0
   25.7140   -8.2220    0.0000 O   0  0
   30.0010   -4.9220    0.0000 C   0  0
   30.7160   -4.5090    0.0000 C   0  0
   30.7160   -3.6840    0.0000 C   0  0
   31.4300   -3.2720    0.0000 C   0  0
   32.1450   -3.6840    0.0000 C   0  0
   32.8590   -3.2720    0.0000 C   0  0
   33.5740   -3.6840    0.0000 C   0  0
   33.5740   -4.5090    0.0000 C   0  0
   34.2880   -4.9220    0.0000 C   0  0
   34.2880   -5.7470    0.0000 C   0  0
   33.5740   -6.1590    0.0000 C   0  0
   33.5740   -6.9840    0.0000 C   0  0
   32.8590   -7.3970    0.0000 C   0  0
   32.1450   -6.9840    0.0000 C   0  0
   31.4300   -7.3970    0.0000 C   0  0
   30.7160   -6.9840    0.0000 C   0  0
   30.0010   -7.3970    0.0000 C   0  0
   29.2870   -6.9840    0.0000 C   0  0
   29.2870   -6.1590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09327

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16000

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   28.5900   -7.4730    0.0000 C   0  0
   28.5900   -8.2980    0.0000 C   0  0  1  0  0  0
   27.8750   -8.7110    0.0000 C   0  0
   29.3040   -7.0610    0.0000 O   0  0
   27.1600   -8.2980    0.0000 O   0  0
   29.3040   -8.7110    0.0000 O   0  0
   29.3040   -6.2360    0.0000 P   0  0
   28.4790   -6.2360    0.0000 O   0  0
   30.1290   -6.2360    0.0000 O   0  0
   29.3040   -5.4110    0.0000 O   0  0
   30.0180   -4.9980    0.0000 C   0  0
   30.0180   -4.1730    0.0000 C   0  0
   30.7330   -3.7610    0.0000 N   0  0
   32.1620   -9.5360    0.0000 C   0  0
   31.4470   -9.9480    0.0000 C   0  0
   30.7330   -9.5360    0.0000 C   0  0
   30.0180   -9.9480    0.0000 C   0  0
   29.3040   -9.5360    0.0000 C   0  0
   28.5900   -9.9480    0.0000 C   0  0
   27.8750   -9.5360    0.0000 C   0  0
   27.1600   -9.9480    0.0000 C   0  0
   27.1600  -10.7730    0.0000 C   0  0
   26.4460  -11.1860    0.0000 C   0  0
   25.7320  -10.7730    0.0000 C   0  0
   25.0170  -11.1860    0.0000 C   0  0
   24.3030  -10.7730    0.0000 C   0  0
   24.3030   -9.9480    0.0000 C   0  0
   23.5880   -9.5360    0.0000 C   0  0
   23.5880   -8.7110    0.0000 C   0  0
   24.3030   -8.2980    0.0000 C   0  0
   25.0170   -8.7110    0.0000 C   0  0
   25.7320   -8.2980    0.0000 C   0  0
   26.4460   -8.7110    0.0000 C   0  0
   26.4460   -9.5360    0.0000 O   0  0
   43.5930   -8.7110    0.0000 C   0  0
   42.8790   -8.2980    0.0000 C   0  0
   42.1640   -8.7110    0.0000 C   0  0
   41.4500   -8.2980    0.0000 C   0  0
   40.7360   -8.7110    0.0000 C   0  0
   40.0210   -8.2980    0.0000 C   0  0
   39.3060   -8.7110    0.0000 C   0  0
   38.5920   -8.2980    0.0000 C   0  0
   37.8780   -8.7110    0.0000 C   0  0
   37.1630   -8.2980    0.0000 C   0  0
   36.4490   -8.7110    0.0000 C   0  0
   35.7340   -8.2980    0.0000 C   0  0
   35.0200   -8.7110    0.0000 C   0  0
   34.3050   -8.2980    0.0000 C   0  0
   33.5910   -8.7110    0.0000 C   0  0
   32.8760   -8.2980    0.0000 C   0  0
   32.1620   -8.7110    0.0000 C   0  0
   31.4470   -8.2980    0.0000 C   0  0
   30.7330   -8.7110    0.0000 C   0  0
   30.0180   -8.2980    0.0000 C   0  0
   30.0180   -7.4730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:0)

> <Source_Id>
HMDB09328

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16001

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.4020   -4.9760    0.0000 C   0  0
   26.4020   -4.1500    0.0000 C   0  0  1  0  0  0
   25.6870   -3.7380    0.0000 C   0  0
   25.6870   -5.3880    0.0000 O   0  0
   24.9730   -4.1500    0.0000 O   0  0
   27.1160   -3.7380    0.0000 O   0  0
   25.6870   -6.2130    0.0000 P   0  0
   26.5120   -6.2130    0.0000 O   0  0
   24.8620   -6.2130    0.0000 O   0  0
   25.6870   -7.0380    0.0000 O   0  0
   24.9730   -7.4500    0.0000 C   0  0
   24.9730   -8.2760    0.0000 C   0  0
   24.2580   -8.6880    0.0000 N   0  0
   24.9730  -11.5760    0.0000 C   0  0
   24.2580  -11.1630    0.0000 C   0  0
   24.2580  -10.3380    0.0000 C   0  0
   23.5440   -9.9260    0.0000 C   0  0
   23.5440   -9.1000    0.0000 C   0  0
   22.8290   -8.6880    0.0000 C   0  0
   22.8290   -7.8630    0.0000 C   0  0
   22.1150   -7.4500    0.0000 C   0  0
   21.4000   -7.8630    0.0000 C   0  0
   20.6860   -7.4500    0.0000 C   0  0
   20.6860   -6.6260    0.0000 C   0  0
   19.9720   -6.2130    0.0000 C   0  0
   19.9720   -5.3880    0.0000 C   0  0
   20.6860   -4.9760    0.0000 C   0  0
   20.6860   -4.1500    0.0000 C   0  0
   21.4000   -3.7380    0.0000 C   0  0
   22.1150   -4.1500    0.0000 C   0  0
   22.8290   -3.7380    0.0000 C   0  0
   23.5440   -4.1500    0.0000 C   0  0
   24.2580   -3.7380    0.0000 C   0  0
   24.2580   -2.9130    0.0000 O   0  0
   32.8320    1.2120    0.0000 C   0  0
   33.5460    0.8000    0.0000 C   0  0
   33.5460   -0.0260    0.0000 C   0  0
   34.2610   -0.4380    0.0000 C   0  0
   34.2610   -1.2630    0.0000 C   0  0
   34.9750   -1.6760    0.0000 C   0  0
   34.9750   -2.5000    0.0000 C   0  0
   35.6900   -2.9130    0.0000 C   0  0
   35.6900   -3.7380    0.0000 C   0  0
   34.9750   -4.1500    0.0000 C   0  0
   34.2610   -3.7380    0.0000 C   0  0
   33.5460   -4.1500    0.0000 C   0  0
   32.8320   -3.7380    0.0000 C   0  0
   32.1180   -4.1500    0.0000 C   0  0
   31.4030   -3.7380    0.0000 C   0  0
   30.6890   -4.1500    0.0000 C   0  0
   29.9740   -3.7380    0.0000 C   0  0
   29.2600   -4.1500    0.0000 C   0  0
   28.5450   -3.7380    0.0000 C   0  0
   27.8310   -4.1500    0.0000 C   0  0
   27.8310   -4.9760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:1(11Z))

> <Source_Id>
HMDB09329

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16002

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.5560   -5.0390    0.0000 C   0  0
   26.5560   -4.2140    0.0000 C   0  0  1  0  0  0
   25.8420   -3.8020    0.0000 C   0  0
   25.8420   -5.4520    0.0000 O   0  0
   25.1280   -4.2140    0.0000 O   0  0
   27.2710   -3.8020    0.0000 O   0  0
   25.8420   -6.2770    0.0000 P   0  0
   26.6670   -6.2770    0.0000 O   0  0
   25.0170   -6.2770    0.0000 O   0  0
   25.8420   -7.1020    0.0000 O   0  0
   25.1280   -7.5140    0.0000 C   0  0
   25.1280   -8.3390    0.0000 C   0  0
   24.4130   -8.7520    0.0000 N   0  0
   25.1280  -11.6390    0.0000 C   0  0
   24.4130  -11.2270    0.0000 C   0  0
   24.4130  -10.4020    0.0000 C   0  0
   23.6990   -9.9890    0.0000 C   0  0
   23.6990   -9.1640    0.0000 C   0  0
   22.9840   -8.7520    0.0000 C   0  0
   22.9840   -7.9270    0.0000 C   0  0
   22.2700   -7.5140    0.0000 C   0  0
   21.5550   -7.9270    0.0000 C   0  0
   20.8410   -7.5140    0.0000 C   0  0
   20.8410   -6.6890    0.0000 C   0  0
   20.1260   -6.2770    0.0000 C   0  0
   20.1260   -5.4520    0.0000 C   0  0
   20.8410   -5.0390    0.0000 C   0  0
   20.8410   -4.2140    0.0000 C   0  0
   21.5550   -3.8020    0.0000 C   0  0
   22.2700   -4.2140    0.0000 C   0  0
   22.9840   -3.8020    0.0000 C   0  0
   23.6990   -4.2140    0.0000 C   0  0
   24.4130   -3.8020    0.0000 C   0  0
   24.4130   -2.9770    0.0000 O   0  0
   32.9870   -1.3270    0.0000 C   0  0
   33.7010   -1.7390    0.0000 C   0  0
   34.4160   -1.3270    0.0000 C   0  0
   35.1300   -1.7390    0.0000 C   0  0
   35.8450   -1.3270    0.0000 C   0  0
   36.5590   -1.7390    0.0000 C   0  0
   36.5590   -2.5640    0.0000 C   0  0
   35.8450   -2.9770    0.0000 C   0  0
   35.8450   -3.8020    0.0000 C   0  0
   35.1300   -4.2140    0.0000 C   0  0
   34.4160   -3.8020    0.0000 C   0  0
   33.7010   -4.2140    0.0000 C   0  0
   32.9870   -3.8020    0.0000 C   0  0
   32.2720   -4.2140    0.0000 C   0  0
   31.5580   -3.8020    0.0000 C   0  0
   30.8430   -4.2140    0.0000 C   0  0
   30.1290   -3.8020    0.0000 C   0  0
   29.4140   -4.2140    0.0000 C   0  0
   28.7000   -3.8020    0.0000 C   0  0
   27.9850   -4.2140    0.0000 C   0  0
   27.9850   -5.0390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16003

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.2580   -4.4010    0.0000 C   0  0
   18.5080   -4.7430    0.0000 C   0  0  1  0  0  0
   17.8360   -4.2640    0.0000 C   0  0
   19.9300   -4.8800    0.0000 O   0  0
   17.0850   -4.6060    0.0000 O   0  0
   18.4290   -5.5640    0.0000 O   0  0
   20.6810   -4.5380    0.0000 P   0  0
   21.0230   -5.2880    0.0000 O   0  0
   20.3390   -3.7870    0.0000 O   0  0
   21.4320   -4.1950    0.0000 O   0  0
   22.1030   -4.6740    0.0000 C   0  0
   22.8540   -4.3320    0.0000 C   0  0
   23.5260   -4.8110    0.0000 N   0  0
   16.3740  -11.9970    0.0000 C   0  0
   15.7020  -11.5180    0.0000 C   0  0
   15.7820  -10.6970    0.0000 C   0  0
   15.1100  -10.2180    0.0000 C   0  0
   15.1890   -9.3960    0.0000 C   0  0
   14.5170   -8.9170    0.0000 C   0  0
   14.5960   -8.0960    0.0000 C   0  0
   13.9240   -7.6170    0.0000 C   0  0
   13.1740   -7.9590    0.0000 C   0  0
   12.5020   -7.4800    0.0000 C   0  0
   12.5810   -6.6590    0.0000 C   0  0
   11.9100   -6.1800    0.0000 C   0  0
   11.9880   -5.3590    0.0000 C   0  0
   12.7390   -5.0170    0.0000 C   0  0
   12.8180   -4.1950    0.0000 C   0  0
   13.5690   -3.8530    0.0000 C   0  0
   14.2410   -4.3320    0.0000 C   0  0
   14.9910   -3.9900    0.0000 C   0  0
   15.6630   -4.4690    0.0000 C   0  0
   16.4140   -4.1270    0.0000 C   0  0
   16.4930   -3.3060    0.0000 O   0  0
   24.4740   -9.8750    0.0000 C   0  0
   23.7230  -10.2180    0.0000 C   0  0
   23.0510   -9.7380    0.0000 C   0  0
   22.3010  -10.0810    0.0000 C   0  0
   21.6290   -9.6020    0.0000 C   0  0
   20.8780   -9.9440    0.0000 C   0  0
   20.2070   -9.4650    0.0000 C   0  0
   19.4560   -9.8070    0.0000 C   0  0
   19.3770  -10.6280    0.0000 C   0  0
   18.6260  -10.9700    0.0000 C   0  0
   17.9550  -10.4910    0.0000 C   0  0
   17.2040  -10.8340    0.0000 C   0  0
   16.5320  -10.3540    0.0000 C   0  0
   16.6110   -9.5330    0.0000 C   0  0
   15.9400   -9.0540    0.0000 C   0  0
   16.0190   -8.2330    0.0000 C   0  0
   16.7690   -7.8910    0.0000 C   0  0
   16.8480   -7.0700    0.0000 C   0  0
   17.5990   -6.7280    0.0000 C   0  0
   17.6780   -5.9060    0.0000 C   0  0
   17.0060   -5.4270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09331

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16004

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.9490   -6.5600    0.0000 C   0  0
   27.9490   -7.3850    0.0000 C   0  0  1  0  0  0
   27.2340   -7.7970    0.0000 C   0  0
   28.6630   -6.1470    0.0000 O   0  0
   26.5200   -7.3850    0.0000 O   0  0
   28.6630   -7.7970    0.0000 O   0  0
   28.6630   -5.3220    0.0000 P   0  0
   27.8380   -5.3220    0.0000 O   0  0
   29.4880   -5.3220    0.0000 O   0  0
   28.6630   -4.4970    0.0000 O   0  0
   29.3780   -4.0850    0.0000 C   0  0
   29.3780   -3.2600    0.0000 C   0  0
   30.0920   -2.8470    0.0000 N   0  0
   31.5210   -8.6220    0.0000 C   0  0
   30.8060   -9.0350    0.0000 C   0  0
   30.0920   -8.6220    0.0000 C   0  0
   29.3780   -9.0350    0.0000 C   0  0
   28.6630   -8.6220    0.0000 C   0  0
   27.9490   -9.0350    0.0000 C   0  0
   27.2340   -8.6220    0.0000 C   0  0
   26.5200   -9.0350    0.0000 C   0  0
   26.5200   -9.8600    0.0000 C   0  0
   25.8050  -10.2720    0.0000 C   0  0
   25.0910   -9.8600    0.0000 C   0  0
   24.3760  -10.2720    0.0000 C   0  0
   23.6620   -9.8600    0.0000 C   0  0
   23.6620   -9.0350    0.0000 C   0  0
   22.9470   -8.6220    0.0000 C   0  0
   22.9470   -7.7970    0.0000 C   0  0
   23.6620   -7.3850    0.0000 C   0  0
   24.3760   -7.7970    0.0000 C   0  0
   25.0910   -7.3850    0.0000 C   0  0
   25.8050   -7.7970    0.0000 C   0  0
   25.8050   -8.6220    0.0000 O   0  0
   32.2360   -6.5600    0.0000 C   0  0
   32.9500   -6.1470    0.0000 C   0  0
   32.9500   -5.3220    0.0000 C   0  0
   33.6640   -4.9100    0.0000 C   0  0
   33.6640   -4.0850    0.0000 C   0  0
   34.3790   -3.6720    0.0000 C   0  0
   35.0930   -4.0850    0.0000 C   0  0
   35.0930   -4.9100    0.0000 C   0  0
   35.8080   -5.3220    0.0000 C   0  0
   35.8080   -6.1470    0.0000 C   0  0
   35.0930   -6.5600    0.0000 C   0  0
   35.0930   -7.3850    0.0000 C   0  0
   34.3790   -7.7970    0.0000 C   0  0
   33.6640   -7.3850    0.0000 C   0  0
   32.9500   -7.7970    0.0000 C   0  0
   32.2360   -7.3850    0.0000 C   0  0
   31.5210   -7.7970    0.0000 C   0  0
   30.8060   -7.3850    0.0000 C   0  0
   30.0920   -7.7970    0.0000 C   0  0
   29.3780   -7.3850    0.0000 C   0  0
   29.3780   -6.5600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16005

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.7000   -4.2730    0.0000 C   0  0
   18.9500   -4.6150    0.0000 C   0  0  1  0  0  0
   18.2780   -4.1360    0.0000 C   0  0
   20.3720   -4.7520    0.0000 O   0  0
   17.5270   -4.4780    0.0000 O   0  0
   18.8710   -5.4360    0.0000 O   0  0
   21.1230   -4.4100    0.0000 P   0  0
   21.4650   -5.1610    0.0000 O   0  0
   20.7810   -3.6590    0.0000 O   0  0
   21.8730   -4.0680    0.0000 O   0  0
   22.5450   -4.5470    0.0000 C   0  0
   23.2960   -4.2050    0.0000 C   0  0
   23.9680   -4.6840    0.0000 N   0  0
   16.8160  -11.8690    0.0000 C   0  0
   16.1440  -11.3900    0.0000 C   0  0
   16.2240  -10.5690    0.0000 C   0  0
   15.5520  -10.0900    0.0000 C   0  0
   15.6310   -9.2690    0.0000 C   0  0
   14.9590   -8.7900    0.0000 C   0  0
   15.0380   -7.9680    0.0000 C   0  0
   14.3660   -7.4900    0.0000 C   0  0
   13.6160   -7.8320    0.0000 C   0  0
   12.9440   -7.3530    0.0000 C   0  0
   13.0230   -6.5310    0.0000 C   0  0
   12.3520   -6.0520    0.0000 C   0  0
   12.4300   -5.2310    0.0000 C   0  0
   13.1810   -4.8890    0.0000 C   0  0
   13.2600   -4.0680    0.0000 C   0  0
   14.0110   -3.7260    0.0000 C   0  0
   14.6830   -4.2050    0.0000 C   0  0
   15.4330   -3.8620    0.0000 C   0  0
   16.1050   -4.3420    0.0000 C   0  0
   16.8560   -3.9990    0.0000 C   0  0
   16.9350   -3.1780    0.0000 O   0  0
   17.8040   -9.0640    0.0000 C   0  0
   17.8830   -8.2420    0.0000 C   0  0
   18.6340   -7.9000    0.0000 C   0  0
   19.3050   -8.3790    0.0000 C   0  0
   20.0560   -8.0370    0.0000 C   0  0
   20.7280   -8.5160    0.0000 C   0  0
   20.6490   -9.3370    0.0000 C   0  0
   19.8980   -9.6790    0.0000 C   0  0
   19.8190  -10.5010    0.0000 C   0  0
   19.0680  -10.8430    0.0000 C   0  0
   18.3960  -10.3640    0.0000 C   0  0
   17.6460  -10.7060    0.0000 C   0  0
   16.9740  -10.2270    0.0000 C   0  0
   17.0530   -9.4060    0.0000 C   0  0
   16.3810   -8.9270    0.0000 C   0  0
   16.4600   -8.1050    0.0000 C   0  0
   17.2110   -7.7630    0.0000 C   0  0
   17.2900   -6.9420    0.0000 C   0  0
   18.0410   -6.6000    0.0000 C   0  0
   18.1200   -5.7790    0.0000 C   0  0
   17.4480   -5.3000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09333

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16006

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.9490   -6.4500    0.0000 C   0  0
   27.9490   -7.2760    0.0000 C   0  0  1  0  0  0
   27.2340   -7.6880    0.0000 C   0  0
   28.6630   -6.0380    0.0000 O   0  0
   26.5200   -7.2760    0.0000 O   0  0
   28.6630   -7.6880    0.0000 O   0  0
   28.6630   -5.2130    0.0000 P   0  0
   27.8380   -5.2130    0.0000 O   0  0
   29.4880   -5.2130    0.0000 O   0  0
   28.6630   -4.3880    0.0000 O   0  0
   29.3780   -3.9760    0.0000 C   0  0
   29.3780   -3.1500    0.0000 C   0  0
   30.0920   -2.7380    0.0000 N   0  0
   31.5210   -8.5130    0.0000 C   0  0
   30.8060   -8.9260    0.0000 C   0  0
   30.0920   -8.5130    0.0000 C   0  0
   29.3780   -8.9260    0.0000 C   0  0
   28.6630   -8.5130    0.0000 C   0  0
   27.9490   -8.9260    0.0000 C   0  0
   27.2340   -8.5130    0.0000 C   0  0
   26.5200   -8.9260    0.0000 C   0  0
   26.5200   -9.7500    0.0000 C   0  0
   25.8050  -10.1630    0.0000 C   0  0
   25.0910   -9.7500    0.0000 C   0  0
   24.3760  -10.1630    0.0000 C   0  0
   23.6620   -9.7500    0.0000 C   0  0
   23.6620   -8.9260    0.0000 C   0  0
   22.9470   -8.5130    0.0000 C   0  0
   22.9470   -7.6880    0.0000 C   0  0
   23.6620   -7.2760    0.0000 C   0  0
   24.3760   -7.6880    0.0000 C   0  0
   25.0910   -7.2760    0.0000 C   0  0
   25.8050   -7.6880    0.0000 C   0  0
   25.8050   -8.5130    0.0000 O   0  0
   31.5210   -5.2130    0.0000 C   0  0
   32.2360   -4.8000    0.0000 C   0  0
   32.2360   -3.9760    0.0000 C   0  0
   32.9500   -3.5630    0.0000 C   0  0
   33.6640   -3.9760    0.0000 C   0  0
   34.3790   -3.5630    0.0000 C   0  0
   35.0930   -3.9760    0.0000 C   0  0
   35.0930   -4.8000    0.0000 C   0  0
   35.8080   -5.2130    0.0000 C   0  0
   35.8080   -6.0380    0.0000 C   0  0
   35.0930   -6.4500    0.0000 C   0  0
   35.0930   -7.2760    0.0000 C   0  0
   34.3790   -7.6880    0.0000 C   0  0
   33.6640   -7.2760    0.0000 C   0  0
   32.9500   -7.6880    0.0000 C   0  0
   32.2360   -7.2760    0.0000 C   0  0
   31.5210   -7.6880    0.0000 C   0  0
   30.8060   -7.2760    0.0000 C   0  0
   30.0920   -7.6880    0.0000 C   0  0
   29.3780   -7.2760    0.0000 C   0  0
   29.3780   -6.4500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09334

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16007

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.7000   -4.3830    0.0000 C   0  0
   18.9500   -4.7250    0.0000 C   0  0  1  0  0  0
   18.2780   -4.2460    0.0000 C   0  0
   20.3720   -4.8620    0.0000 O   0  0
   17.5270   -4.5880    0.0000 O   0  0
   18.8710   -5.5460    0.0000 O   0  0
   21.1230   -4.5190    0.0000 P   0  0
   21.4650   -5.2700    0.0000 O   0  0
   20.7810   -3.7690    0.0000 O   0  0
   21.8730   -4.1770    0.0000 O   0  0
   22.5450   -4.6560    0.0000 C   0  0
   23.2960   -4.3140    0.0000 C   0  0
   23.9680   -4.7930    0.0000 N   0  0
   16.8160  -11.9790    0.0000 C   0  0
   16.1440  -11.5000    0.0000 C   0  0
   16.2240  -10.6780    0.0000 C   0  0
   15.5520  -10.1990    0.0000 C   0  0
   15.6310   -9.3780    0.0000 C   0  0
   14.9590   -8.8990    0.0000 C   0  0
   15.0380   -8.0780    0.0000 C   0  0
   14.3660   -7.5990    0.0000 C   0  0
   13.6160   -7.9410    0.0000 C   0  0
   12.9440   -7.4620    0.0000 C   0  0
   13.0230   -6.6410    0.0000 C   0  0
   12.3520   -6.1620    0.0000 C   0  0
   12.4300   -5.3410    0.0000 C   0  0
   13.1810   -4.9980    0.0000 C   0  0
   13.2600   -4.1770    0.0000 C   0  0
   14.0110   -3.8350    0.0000 C   0  0
   14.6830   -4.3140    0.0000 C   0  0
   15.4330   -3.9720    0.0000 C   0  0
   16.1050   -4.4510    0.0000 C   0  0
   16.8560   -4.1090    0.0000 C   0  0
   16.9350   -3.2880    0.0000 O   0  0
   18.6340   -8.0090    0.0000 C   0  0
   18.7130   -7.1880    0.0000 C   0  0
   19.4630   -6.8460    0.0000 C   0  0
   20.1350   -7.3250    0.0000 C   0  0
   20.0560   -8.1460    0.0000 C   0  0
   20.7280   -8.6260    0.0000 C   0  0
   20.6490   -9.4470    0.0000 C   0  0
   19.8980   -9.7890    0.0000 C   0  0
   19.8190  -10.6100    0.0000 C   0  0
   19.0680  -10.9520    0.0000 C   0  0
   18.3960  -10.4730    0.0000 C   0  0
   17.6460  -10.8150    0.0000 C   0  0
   16.9740  -10.3360    0.0000 C   0  0
   17.0530   -9.5150    0.0000 C   0  0
   16.3810   -9.0360    0.0000 C   0  0
   16.4600   -8.2150    0.0000 C   0  0
   17.2110   -7.8730    0.0000 C   0  0
   17.2900   -7.0520    0.0000 C   0  0
   18.0410   -6.7090    0.0000 C   0  0
   18.1200   -5.8880    0.0000 C   0  0
   17.4480   -5.4090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16008

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   28.6450   -7.7340    0.0000 C   0  0
   28.6450   -8.5590    0.0000 C   0  0  1  0  0  0
   27.9310   -8.9710    0.0000 C   0  0
   29.3600   -7.3210    0.0000 O   0  0
   27.2160   -8.5590    0.0000 O   0  0
   29.3600   -8.9710    0.0000 O   0  0
   29.3600   -6.4960    0.0000 P   0  0
   28.5350   -6.4960    0.0000 O   0  0
   30.1850   -6.4960    0.0000 O   0  0
   29.3600   -5.6710    0.0000 O   0  0
   30.0740   -5.2590    0.0000 C   0  0
   30.0740   -4.4340    0.0000 C   0  0
   30.7890   -4.0210    0.0000 N   0  0
   32.2180   -9.7960    0.0000 C   0  0
   31.5030  -10.2090    0.0000 C   0  0
   30.7890   -9.7960    0.0000 C   0  0
   30.0740  -10.2090    0.0000 C   0  0
   29.3600   -9.7960    0.0000 C   0  0
   28.6450  -10.2090    0.0000 C   0  0
   27.9310   -9.7960    0.0000 C   0  0
   27.2160  -10.2090    0.0000 C   0  0
   27.2160  -11.0340    0.0000 C   0  0
   26.5020  -11.4460    0.0000 C   0  0
   25.7870  -11.0340    0.0000 C   0  0
   25.0730  -11.4460    0.0000 C   0  0
   24.3580  -11.0340    0.0000 C   0  0
   24.3580  -10.2090    0.0000 C   0  0
   23.6440   -9.7960    0.0000 C   0  0
   23.6440   -8.9710    0.0000 C   0  0
   24.3580   -8.5590    0.0000 C   0  0
   25.0730   -8.9710    0.0000 C   0  0
   25.7870   -8.5590    0.0000 C   0  0
   26.5020   -8.9710    0.0000 C   0  0
   26.5020   -9.7960    0.0000 O   0  0
   45.0780   -8.9710    0.0000 C   0  0
   44.3640   -8.5590    0.0000 C   0  0
   43.6490   -8.9710    0.0000 C   0  0
   42.9350   -8.5590    0.0000 C   0  0
   42.2200   -8.9710    0.0000 C   0  0
   41.5060   -8.5590    0.0000 C   0  0
   40.7910   -8.9710    0.0000 C   0  0
   40.0770   -8.5590    0.0000 C   0  0
   39.3620   -8.9710    0.0000 C   0  0
   38.6480   -8.5590    0.0000 C   0  0
   37.9330   -8.9710    0.0000 C   0  0
   37.2190   -8.5590    0.0000 C   0  0
   36.5040   -8.9710    0.0000 C   0  0
   35.7900   -8.5590    0.0000 C   0  0
   35.0760   -8.9710    0.0000 C   0  0
   34.3610   -8.5590    0.0000 C   0  0
   33.6470   -8.9710    0.0000 C   0  0
   32.9320   -8.5590    0.0000 C   0  0
   32.2180   -8.9710    0.0000 C   0  0
   31.5030   -8.5590    0.0000 C   0  0
   30.7890   -8.9710    0.0000 C   0  0
   30.0740   -8.5590    0.0000 C   0  0
   30.0740   -7.7340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:0)

> <Source_Id>
HMDB09336

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16009

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.4940   -4.7040    0.0000 C   0  0
   26.4940   -3.8780    0.0000 C   0  0  1  0  0  0
   25.7800   -3.4660    0.0000 C   0  0
   25.7800   -5.1160    0.0000 O   0  0
   25.0650   -3.8780    0.0000 O   0  0
   27.2090   -3.4660    0.0000 O   0  0
   25.7800   -5.9410    0.0000 P   0  0
   26.6050   -5.9410    0.0000 O   0  0
   24.9550   -5.9410    0.0000 O   0  0
   25.7800   -6.7660    0.0000 O   0  0
   25.0650   -7.1780    0.0000 C   0  0
   25.0650   -8.0040    0.0000 C   0  0
   24.3510   -8.4160    0.0000 N   0  0
   25.0650  -11.3040    0.0000 C   0  0
   24.3510  -10.8910    0.0000 C   0  0
   24.3510  -10.0660    0.0000 C   0  0
   23.6360   -9.6540    0.0000 C   0  0
   23.6360   -8.8280    0.0000 C   0  0
   22.9220   -8.4160    0.0000 C   0  0
   22.9220   -7.5910    0.0000 C   0  0
   22.2070   -7.1780    0.0000 C   0  0
   21.4930   -7.5910    0.0000 C   0  0
   20.7780   -7.1780    0.0000 C   0  0
   20.7780   -6.3540    0.0000 C   0  0
   20.0640   -5.9410    0.0000 C   0  0
   20.0640   -5.1160    0.0000 C   0  0
   20.7780   -4.7040    0.0000 C   0  0
   20.7780   -3.8780    0.0000 C   0  0
   21.4930   -3.4660    0.0000 C   0  0
   22.2070   -3.8780    0.0000 C   0  0
   22.9220   -3.4660    0.0000 C   0  0
   23.6360   -3.8780    0.0000 C   0  0
   24.3510   -3.4660    0.0000 C   0  0
   24.3510   -2.6410    0.0000 O   0  0
   34.3530    1.4840    0.0000 C   0  0
   35.0680    1.0720    0.0000 C   0  0
   35.0680    0.2460    0.0000 C   0  0
   35.7820   -0.1660    0.0000 C   0  0
   35.7820   -0.9910    0.0000 C   0  0
   36.4970   -1.4040    0.0000 C   0  0
   36.4970   -2.2280    0.0000 C   0  0
   37.2110   -2.6410    0.0000 C   0  0
   37.2110   -3.4660    0.0000 C   0  0
   36.4970   -3.8780    0.0000 C   0  0
   35.7820   -3.4660    0.0000 C   0  0
   35.0680   -3.8780    0.0000 C   0  0
   34.3530   -3.4660    0.0000 C   0  0
   33.6390   -3.8780    0.0000 C   0  0
   32.9240   -3.4660    0.0000 C   0  0
   32.2100   -3.8780    0.0000 C   0  0
   31.4960   -3.4660    0.0000 C   0  0
   30.7810   -3.8780    0.0000 C   0  0
   30.0660   -3.4660    0.0000 C   0  0
   29.3520   -3.8780    0.0000 C   0  0
   28.6380   -3.4660    0.0000 C   0  0
   27.9230   -3.8780    0.0000 C   0  0
   27.9230   -4.7040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:1(13Z))

> <Source_Id>
HMDB09337

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16010

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.6440   -4.7650    0.0000 C   0  0
   26.6440   -3.9400    0.0000 C   0  0  1  0  0  0
   25.9290   -3.5280    0.0000 C   0  0
   25.9290   -5.1780    0.0000 O   0  0
   25.2150   -3.9400    0.0000 O   0  0
   27.3580   -3.5280    0.0000 O   0  0
   25.9290   -6.0030    0.0000 P   0  0
   26.7540   -6.0030    0.0000 O   0  0
   25.1040   -6.0030    0.0000 O   0  0
   25.9290   -6.8280    0.0000 O   0  0
   25.2150   -7.2400    0.0000 C   0  0
   25.2150   -8.0650    0.0000 C   0  0
   24.5000   -8.4780    0.0000 N   0  0
   25.2150  -11.3650    0.0000 C   0  0
   24.5000  -10.9530    0.0000 C   0  0
   24.5000  -10.1280    0.0000 C   0  0
   23.7860   -9.7150    0.0000 C   0  0
   23.7860   -8.8900    0.0000 C   0  0
   23.0710   -8.4780    0.0000 C   0  0
   23.0710   -7.6530    0.0000 C   0  0
   22.3570   -7.2400    0.0000 C   0  0
   21.6420   -7.6530    0.0000 C   0  0
   20.9280   -7.2400    0.0000 C   0  0
   20.9280   -6.4150    0.0000 C   0  0
   20.2130   -6.0030    0.0000 C   0  0
   20.2130   -5.1780    0.0000 C   0  0
   20.9280   -4.7650    0.0000 C   0  0
   20.9280   -3.9400    0.0000 C   0  0
   21.6420   -3.5280    0.0000 C   0  0
   22.3570   -3.9400    0.0000 C   0  0
   23.0710   -3.5280    0.0000 C   0  0
   23.7860   -3.9400    0.0000 C   0  0
   24.5000   -3.5280    0.0000 C   0  0
   24.5000   -2.7030    0.0000 O   0  0
   34.5030   -1.0530    0.0000 C   0  0
   35.2170   -1.4650    0.0000 C   0  0
   35.9320   -1.0530    0.0000 C   0  0
   36.6460   -1.4650    0.0000 C   0  0
   37.3610   -1.0530    0.0000 C   0  0
   38.0750   -1.4650    0.0000 C   0  0
   38.0750   -2.2900    0.0000 C   0  0
   37.3610   -2.7030    0.0000 C   0  0
   37.3610   -3.5280    0.0000 C   0  0
   36.6460   -3.9400    0.0000 C   0  0
   35.9320   -3.5280    0.0000 C   0  0
   35.2170   -3.9400    0.0000 C   0  0
   34.5030   -3.5280    0.0000 C   0  0
   33.7880   -3.9400    0.0000 C   0  0
   33.0740   -3.5280    0.0000 C   0  0
   32.3590   -3.9400    0.0000 C   0  0
   31.6450   -3.5280    0.0000 C   0  0
   30.9300   -3.9400    0.0000 C   0  0
   30.2160   -3.5280    0.0000 C   0  0
   29.5010   -3.9400    0.0000 C   0  0
   28.7870   -3.5280    0.0000 C   0  0
   28.0720   -3.9400    0.0000 C   0  0
   28.0720   -4.7650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09338

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16011

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.6190   -5.0190    0.0000 C   0  0
   25.6190   -4.1940    0.0000 C   0  0  1  0  0  0
   24.9050   -3.7810    0.0000 C   0  0
   24.9050   -5.4310    0.0000 O   0  0
   24.1900   -4.1940    0.0000 O   0  0
   26.3340   -3.7810    0.0000 O   0  0
   24.9050   -6.2560    0.0000 P   0  0
   25.7300   -6.2560    0.0000 O   0  0
   24.0800   -6.2560    0.0000 O   0  0
   24.9050   -7.0810    0.0000 O   0  0
   24.1900   -7.4940    0.0000 C   0  0
   24.1900   -8.3190    0.0000 C   0  0
   23.4760   -8.7310    0.0000 N   0  0
   24.1900  -11.6190    0.0000 C   0  0
   23.4760  -11.2060    0.0000 C   0  0
   23.4760  -10.3810    0.0000 C   0  0
   22.7620   -9.9690    0.0000 C   0  0
   22.7620   -9.1440    0.0000 C   0  0
   22.0470   -8.7310    0.0000 C   0  0
   22.0470   -7.9060    0.0000 C   0  0
   21.3330   -7.4940    0.0000 C   0  0
   20.6180   -7.9060    0.0000 C   0  0
   19.9040   -7.4940    0.0000 C   0  0
   19.9040   -6.6690    0.0000 C   0  0
   19.1890   -6.2560    0.0000 C   0  0
   19.1890   -5.4310    0.0000 C   0  0
   19.9040   -5.0190    0.0000 C   0  0
   19.9040   -4.1940    0.0000 C   0  0
   20.6180   -3.7810    0.0000 C   0  0
   21.3330   -4.1940    0.0000 C   0  0
   22.0470   -3.7810    0.0000 C   0  0
   22.7620   -4.1940    0.0000 C   0  0
   23.4760   -3.7810    0.0000 C   0  0
   23.4760   -2.9560    0.0000 O   0  0
   31.3350   -2.5440    0.0000 C   0  0
   30.6210   -2.9560    0.0000 C   0  0
   29.9060   -2.5440    0.0000 C   0  0
   29.9060   -1.7190    0.0000 C   0  0
   29.1920   -1.3060    0.0000 C   0  0
   29.1920   -0.4810    0.0000 C   0  0
   29.9060   -0.0690    0.0000 C   0  0
   30.6210   -0.4810    0.0000 C   0  0
   31.3350   -0.0690    0.0000 C   0  0
   32.0500   -0.4810    0.0000 C   0  0
   32.0500   -1.3060    0.0000 C   0  0
   32.7640   -1.7190    0.0000 C   0  0
   32.7640   -2.5440    0.0000 C   0  0
   32.0500   -2.9560    0.0000 C   0  0
   32.0500   -3.7810    0.0000 C   0  0
   31.3350   -4.1940    0.0000 C   0  0
   30.6210   -3.7810    0.0000 C   0  0
   29.9060   -4.1940    0.0000 C   0  0
   29.1920   -3.7810    0.0000 C   0  0
   28.4770   -4.1940    0.0000 C   0  0
   27.7630   -3.7810    0.0000 C   0  0
   27.0480   -4.1940    0.0000 C   0  0
   27.0480   -5.0190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16012

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.2600   -4.3380    0.0000 C   0  0
   17.5090   -4.6810    0.0000 C   0  0  1  0  0  0
   16.8380   -4.2020    0.0000 C   0  0
   18.9320   -4.8180    0.0000 O   0  0
   16.0870   -4.5440    0.0000 O   0  0
   17.4300   -5.5020    0.0000 O   0  0
   19.6820   -4.4750    0.0000 P   0  0
   20.0250   -5.2260    0.0000 O   0  0
   19.3400   -3.7250    0.0000 O   0  0
   20.4330   -4.1330    0.0000 O   0  0
   21.1050   -4.6120    0.0000 C   0  0
   21.8560   -4.2700    0.0000 C   0  0
   22.5270   -4.7490    0.0000 N   0  0
   15.3760  -11.9350    0.0000 C   0  0
   14.7040  -11.4560    0.0000 C   0  0
   14.7830  -10.6340    0.0000 C   0  0
   14.1120  -10.1550    0.0000 C   0  0
   14.1900   -9.3340    0.0000 C   0  0
   13.5190   -8.8550    0.0000 C   0  0
   13.5980   -8.0340    0.0000 C   0  0
   12.9260   -7.5550    0.0000 C   0  0
   12.1760   -7.8970    0.0000 C   0  0
   11.5040   -7.4180    0.0000 C   0  0
   11.5830   -6.5970    0.0000 C   0  0
   10.9110   -6.1180    0.0000 C   0  0
   10.9900   -5.2960    0.0000 C   0  0
   11.7410   -4.9540    0.0000 C   0  0
   11.8200   -4.1330    0.0000 C   0  0
   12.5710   -3.7910    0.0000 C   0  0
   13.2420   -4.2700    0.0000 C   0  0
   13.9930   -3.9280    0.0000 C   0  0
   14.6650   -4.4070    0.0000 C   0  0
   15.4150   -4.0650    0.0000 C   0  0
   15.4940   -3.2440    0.0000 O   0  0
   21.2230  -10.8400    0.0000 C   0  0
   20.4730  -11.1820    0.0000 C   0  0
   20.3940  -12.0030    0.0000 C   0  0
   19.6430  -12.3450    0.0000 C   0  0
   19.5640  -13.1660    0.0000 C   0  0
   18.8130  -13.5090    0.0000 C   0  0
   18.1420  -13.0300    0.0000 C   0  0
   18.2210  -12.2080    0.0000 C   0  0
   17.5490  -11.7290    0.0000 C   0  0
   17.6280  -10.9080    0.0000 C   0  0
   18.3790  -10.5660    0.0000 C   0  0
   18.4580   -9.7450    0.0000 C   0  0
   19.2080   -9.4020    0.0000 C   0  0
   19.8800   -9.8820    0.0000 C   0  0
   20.6310   -9.5390    0.0000 C   0  0
   20.7100   -8.7180    0.0000 C   0  0
   20.0380   -8.2390    0.0000 C   0  0
   19.2870   -8.5810    0.0000 C   0  0
   18.6160   -8.1020    0.0000 C   0  0
   18.6950   -7.2810    0.0000 C   0  0
   18.0230   -6.8020    0.0000 C   0  0
   18.1020   -5.9810    0.0000 C   0  0
   18.8530   -5.6390    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09340

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16013

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.5340   -5.0750    0.0000 C   0  0
   25.5340   -4.2500    0.0000 C   0  0  1  0  0  0
   24.8200   -3.8380    0.0000 C   0  0
   24.8200   -5.4880    0.0000 O   0  0
   24.1050   -4.2500    0.0000 O   0  0
   26.2480   -3.8380    0.0000 O   0  0
   24.8200   -6.3120    0.0000 P   0  0
   25.6450   -6.3120    0.0000 O   0  0
   23.9950   -6.3120    0.0000 O   0  0
   24.8200   -7.1380    0.0000 O   0  0
   24.1050   -7.5500    0.0000 C   0  0
   24.1050   -8.3750    0.0000 C   0  0
   23.3910   -8.7880    0.0000 N   0  0
   24.1050  -11.6750    0.0000 C   0  0
   23.3910  -11.2620    0.0000 C   0  0
   23.3910  -10.4380    0.0000 C   0  0
   22.6760  -10.0250    0.0000 C   0  0
   22.6760   -9.2000    0.0000 C   0  0
   21.9620   -8.7880    0.0000 C   0  0
   21.9620   -7.9620    0.0000 C   0  0
   21.2470   -7.5500    0.0000 C   0  0
   20.5330   -7.9620    0.0000 C   0  0
   19.8180   -7.5500    0.0000 C   0  0
   19.8180   -6.7250    0.0000 C   0  0
   19.1040   -6.3120    0.0000 C   0  0
   19.1040   -5.4880    0.0000 C   0  0
   19.8180   -5.0750    0.0000 C   0  0
   19.8180   -4.2500    0.0000 C   0  0
   20.5330   -3.8380    0.0000 C   0  0
   21.2470   -4.2500    0.0000 C   0  0
   21.9620   -3.8380    0.0000 C   0  0
   22.6760   -4.2500    0.0000 C   0  0
   23.3910   -3.8380    0.0000 C   0  0
   23.3910   -3.0120    0.0000 O   0  0
   29.8210   -2.6000    0.0000 C   0  0
   29.1060   -3.0120    0.0000 C   0  0
   28.3920   -2.6000    0.0000 C   0  0
   28.3920   -1.7750    0.0000 C   0  0
   29.1060   -1.3620    0.0000 C   0  0
   29.1060   -0.5380    0.0000 C   0  0
   29.8210   -0.1250    0.0000 C   0  0
   30.5350   -0.5380    0.0000 C   0  0
   31.2500   -0.1250    0.0000 C   0  0
   31.9640   -0.5380    0.0000 C   0  0
   31.9640   -1.3620    0.0000 C   0  0
   32.6790   -1.7750    0.0000 C   0  0
   32.6790   -2.6000    0.0000 C   0  0
   31.9640   -3.0120    0.0000 C   0  0
   31.9640   -3.8380    0.0000 C   0  0
   31.2500   -4.2500    0.0000 C   0  0
   30.5350   -3.8380    0.0000 C   0  0
   29.8210   -4.2500    0.0000 C   0  0
   29.1060   -3.8380    0.0000 C   0  0
   28.3920   -4.2500    0.0000 C   0  0
   27.6770   -3.8380    0.0000 C   0  0
   26.9630   -4.2500    0.0000 C   0  0
   26.9630   -5.0750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09341

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16014

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.1750   -4.2820    0.0000 C   0  0
   17.4240   -4.6240    0.0000 C   0  0  1  0  0  0
   16.7520   -4.1450    0.0000 C   0  0
   18.8460   -4.7610    0.0000 O   0  0
   16.0020   -4.4870    0.0000 O   0  0
   17.3450   -5.4450    0.0000 O   0  0
   19.5970   -4.4190    0.0000 P   0  0
   19.9390   -5.1700    0.0000 O   0  0
   19.2550   -3.6680    0.0000 O   0  0
   20.3480   -4.0770    0.0000 O   0  0
   21.0200   -4.5560    0.0000 C   0  0
   21.7700   -4.2140    0.0000 C   0  0
   22.4420   -4.6930    0.0000 N   0  0
   15.2900  -11.8780    0.0000 C   0  0
   14.6190  -11.3990    0.0000 C   0  0
   14.6980  -10.5780    0.0000 C   0  0
   14.0260  -10.0990    0.0000 C   0  0
   14.1050   -9.2780    0.0000 C   0  0
   13.4340   -8.7990    0.0000 C   0  0
   13.5120   -7.9780    0.0000 C   0  0
   12.8410   -7.4980    0.0000 C   0  0
   12.0900   -7.8410    0.0000 C   0  0
   11.4180   -7.3620    0.0000 C   0  0
   11.4980   -6.5400    0.0000 C   0  0
   10.8260   -6.0610    0.0000 C   0  0
   10.9050   -5.2400    0.0000 C   0  0
   11.6560   -4.8980    0.0000 C   0  0
   11.7350   -4.0770    0.0000 C   0  0
   12.4850   -3.7350    0.0000 C   0  0
   13.1570   -4.2140    0.0000 C   0  0
   13.9080   -3.8710    0.0000 C   0  0
   14.5790   -4.3500    0.0000 C   0  0
   15.3300   -4.0080    0.0000 C   0  0
   15.4090   -3.1870    0.0000 O   0  0
   21.7310  -12.0840    0.0000 C   0  0
   20.9800  -12.4260    0.0000 C   0  0
   20.9010  -13.2470    0.0000 C   0  0
   20.1500  -13.5890    0.0000 C   0  0
   19.4790  -13.1100    0.0000 C   0  0
   18.7280  -13.4520    0.0000 C   0  0
   18.0560  -12.9730    0.0000 C   0  0
   18.1350  -12.1520    0.0000 C   0  0
   17.4640  -11.6730    0.0000 C   0  0
   17.5430  -10.8520    0.0000 C   0  0
   18.2930  -10.5100    0.0000 C   0  0
   18.3720   -9.6880    0.0000 C   0  0
   19.1230   -9.3460    0.0000 C   0  0
   19.7950   -9.8250    0.0000 C   0  0
   20.5450   -9.4830    0.0000 C   0  0
   20.6240   -8.6620    0.0000 C   0  0
   19.9530   -8.1830    0.0000 C   0  0
   19.2020   -8.5250    0.0000 C   0  0
   18.5300   -8.0460    0.0000 C   0  0
   18.6090   -7.2250    0.0000 C   0  0
   17.9380   -6.7460    0.0000 C   0  0
   18.0170   -5.9240    0.0000 C   0  0
   18.7670   -5.5820    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09342

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16015

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   28.6910   -8.0010    0.0000 C   0  0
   28.6910   -8.8260    0.0000 C   0  0  1  0  0  0
   27.9760   -9.2380    0.0000 C   0  0
   29.4060   -7.5880    0.0000 O   0  0
   27.2620   -8.8260    0.0000 O   0  0
   29.4060   -9.2380    0.0000 O   0  0
   29.4060   -6.7630    0.0000 P   0  0
   28.5800   -6.7630    0.0000 O   0  0
   30.2300   -6.7630    0.0000 O   0  0
   29.4060   -5.9380    0.0000 O   0  0
   30.1200   -5.5260    0.0000 C   0  0
   30.1200   -4.7010    0.0000 C   0  0
   30.8340   -4.2880    0.0000 N   0  0
   32.2630  -10.0630    0.0000 C   0  0
   31.5490  -10.4760    0.0000 C   0  0
   30.8340  -10.0630    0.0000 C   0  0
   30.1200  -10.4760    0.0000 C   0  0
   29.4060  -10.0630    0.0000 C   0  0
   28.6910  -10.4760    0.0000 C   0  0
   27.9760  -10.0630    0.0000 C   0  0
   27.2620  -10.4760    0.0000 C   0  0
   27.2620  -11.3010    0.0000 C   0  0
   26.5480  -11.7130    0.0000 C   0  0
   25.8330  -11.3010    0.0000 C   0  0
   25.1190  -11.7130    0.0000 C   0  0
   24.4040  -11.3010    0.0000 C   0  0
   24.4040  -10.4760    0.0000 C   0  0
   23.6900  -10.0630    0.0000 C   0  0
   23.6900   -9.2380    0.0000 C   0  0
   24.4040   -8.8260    0.0000 C   0  0
   25.1190   -9.2380    0.0000 C   0  0
   25.8330   -8.8260    0.0000 C   0  0
   26.5480   -9.2380    0.0000 C   0  0
   26.5480  -10.0630    0.0000 O   0  0
   46.5530   -9.2380    0.0000 C   0  0
   45.8380   -8.8260    0.0000 C   0  0
   45.1240   -9.2380    0.0000 C   0  0
   44.4090   -8.8260    0.0000 C   0  0
   43.6950   -9.2380    0.0000 C   0  0
   42.9800   -8.8260    0.0000 C   0  0
   42.2660   -9.2380    0.0000 C   0  0
   41.5520   -8.8260    0.0000 C   0  0
   40.8370   -9.2380    0.0000 C   0  0
   40.1220   -8.8260    0.0000 C   0  0
   39.4080   -9.2380    0.0000 C   0  0
   38.6940   -8.8260    0.0000 C   0  0
   37.9790   -9.2380    0.0000 C   0  0
   37.2650   -8.8260    0.0000 C   0  0
   36.5500   -9.2380    0.0000 C   0  0
   35.8360   -8.8260    0.0000 C   0  0
   35.1210   -9.2380    0.0000 C   0  0
   34.4070   -8.8260    0.0000 C   0  0
   33.6920   -9.2380    0.0000 C   0  0
   32.9780   -8.8260    0.0000 C   0  0
   32.2630   -9.2380    0.0000 C   0  0
   31.5490   -8.8260    0.0000 C   0  0
   30.8340   -9.2380    0.0000 C   0  0
   30.1200   -8.8260    0.0000 C   0  0
   30.1200   -8.0010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/24:0)

> <Source_Id>
HMDB09343

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16016

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   26.5740   -4.4260    0.0000 C   0  0
   26.5740   -3.6010    0.0000 C   0  0  1  0  0  0
   25.8600   -3.1880    0.0000 C   0  0
   25.8600   -4.8380    0.0000 O   0  0
   25.1450   -3.6010    0.0000 O   0  0
   27.2880   -3.1880    0.0000 O   0  0
   25.8600   -5.6630    0.0000 P   0  0
   26.6840   -5.6630    0.0000 O   0  0
   25.0340   -5.6630    0.0000 O   0  0
   25.8600   -6.4880    0.0000 O   0  0
   25.1450   -6.9010    0.0000 C   0  0
   25.1450   -7.7260    0.0000 C   0  0
   24.4310   -8.1380    0.0000 N   0  0
   25.1450  -11.0260    0.0000 C   0  0
   24.4310  -10.6130    0.0000 C   0  0
   24.4310   -9.7880    0.0000 C   0  0
   23.7160   -9.3760    0.0000 C   0  0
   23.7160   -8.5510    0.0000 C   0  0
   23.0020   -8.1380    0.0000 C   0  0
   23.0020   -7.3130    0.0000 C   0  0
   22.2870   -6.9010    0.0000 C   0  0
   21.5730   -7.3130    0.0000 C   0  0
   20.8580   -6.9010    0.0000 C   0  0
   20.8580   -6.0760    0.0000 C   0  0
   20.1440   -5.6630    0.0000 C   0  0
   20.1440   -4.8380    0.0000 C   0  0
   20.8580   -4.4260    0.0000 C   0  0
   20.8580   -3.6010    0.0000 C   0  0
   21.5730   -3.1880    0.0000 C   0  0
   22.2870   -3.6010    0.0000 C   0  0
   23.0020   -3.1880    0.0000 C   0  0
   23.7160   -3.6010    0.0000 C   0  0
   24.4310   -3.1880    0.0000 C   0  0
   24.4310   -2.3630    0.0000 O   0  0
   35.8620    1.7620    0.0000 C   0  0
   36.5770    1.3490    0.0000 C   0  0
   36.5770    0.5240    0.0000 C   0  0
   37.2910    0.1120    0.0000 C   0  0
   37.2910   -0.7130    0.0000 C   0  0
   38.0060   -1.1260    0.0000 C   0  0
   38.0060   -1.9510    0.0000 C   0  0
   38.7200   -2.3630    0.0000 C   0  0
   38.7200   -3.1880    0.0000 C   0  0
   38.0060   -3.6010    0.0000 C   0  0
   37.2910   -3.1880    0.0000 C   0  0
   36.5770   -3.6010    0.0000 C   0  0
   35.8620   -3.1880    0.0000 C   0  0
   35.1480   -3.6010    0.0000 C   0  0
   34.4330   -3.1880    0.0000 C   0  0
   33.7190   -3.6010    0.0000 C   0  0
   33.0040   -3.1880    0.0000 C   0  0
   32.2900   -3.6010    0.0000 C   0  0
   31.5750   -3.1880    0.0000 C   0  0
   30.8610   -3.6010    0.0000 C   0  0
   30.1460   -3.1880    0.0000 C   0  0
   29.4320   -3.6010    0.0000 C   0  0
   28.7170   -3.1880    0.0000 C   0  0
   28.0030   -3.6010    0.0000 C   0  0
   28.0030   -4.4260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/24:1(15Z))

> <Source_Id>
HMDB09344

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16017

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   20.4660  -11.1670    0.0000 C   0  0
   21.1800  -10.7550    0.0000 C   0  0  1  0  0  0
   21.8950  -11.1670    0.0000 C   0  0
   19.7520  -10.7550    0.0000 O   0  0
   22.6100  -10.7550    0.0000 O   0  0
   21.1800   -9.9300    0.0000 O   0  0
   19.0370  -11.1670    0.0000 P   0  0
   18.6250  -10.4530    0.0000 O   0  0
   19.4500  -11.8820    0.0000 O   0  0
   18.3230  -11.5800    0.0000 O   0  0
   17.6080  -11.1670    0.0000 C   0  0
   16.8940  -11.5800    0.0000 C   0  0
   16.1790  -11.1670    0.0000 N   0  0
   33.3260  -11.9920    0.0000 C   0  0
   32.6120  -12.4050    0.0000 C   0  0
   31.8980  -11.9920    0.0000 C   0  0
   31.1830  -12.4050    0.0000 C   0  0
   30.4690  -11.9920    0.0000 C   0  0
   29.7540  -12.4050    0.0000 C   0  0
   29.0400  -11.9920    0.0000 C   0  0
   28.3250  -12.4050    0.0000 C   0  0
   27.6110  -11.9920    0.0000 C   0  0
   27.6110  -11.1670    0.0000 C   0  0
   28.3250  -10.7550    0.0000 C   0  0
   28.3250   -9.9300    0.0000 C   0  0
   27.6110   -9.5170    0.0000 C   0  0
   26.8960   -9.9300    0.0000 C   0  0
   26.8960  -10.7550    0.0000 C   0  0
   26.1820  -11.1670    0.0000 C   0  0
   25.4670  -10.7550    0.0000 C   0  0
   24.7530  -11.1670    0.0000 C   0  0
   24.0380  -10.7550    0.0000 C   0  0
   23.3240  -11.1670    0.0000 C   0  0
   23.3240  -11.9920    0.0000 O   0  0
   20.4660   -9.5170    0.0000 C   0  0
   20.4660   -8.6920    0.0000 C   0  0
   21.1800   -8.2800    0.0000 C   0  0
   21.8950   -8.6920    0.0000 C   0  0
   22.6100   -8.2800    0.0000 C   0  0
   23.3240   -8.6920    0.0000 C   0  0
   24.0380   -8.2800    0.0000 C   0  0
   24.7530   -8.6920    0.0000 C   0  0
   25.4670   -8.2800    0.0000 C   0  0
   26.1820   -8.6920    0.0000 C   0  0
   26.8960   -8.2800    0.0000 C   0  0
   27.6110   -8.6920    0.0000 C   0  0
   28.3250   -8.2800    0.0000 C   0  0
   29.0400   -8.6920    0.0000 C   0  0
   29.7540   -8.2800    0.0000 C   0  0
   30.4690   -8.6920    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/dm16:0)

> <Source_Id>
HMDB09345

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16018

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   20.4250  -11.2640    0.0000 C   0  0
   21.1390  -10.8520    0.0000 C   0  0  1  0  0  0
   21.8540  -11.2640    0.0000 C   0  0
   19.7100  -10.8520    0.0000 O   0  0
   22.5680  -10.8520    0.0000 O   0  0
   21.1390  -10.0270    0.0000 O   0  0
   18.9960  -11.2640    0.0000 P   0  0
   18.5830  -10.5500    0.0000 O   0  0
   19.4080  -11.9790    0.0000 O   0  0
   18.2810  -11.6770    0.0000 O   0  0
   17.5670  -11.2640    0.0000 C   0  0
   16.8520  -11.6770    0.0000 C   0  0
   16.1380  -11.2640    0.0000 N   0  0
   33.2850  -12.0890    0.0000 C   0  0
   32.5710  -12.5020    0.0000 C   0  0
   31.8560  -12.0890    0.0000 C   0  0
   31.1420  -12.5020    0.0000 C   0  0
   30.4270  -12.0890    0.0000 C   0  0
   29.7130  -12.5020    0.0000 C   0  0
   28.9980  -12.0890    0.0000 C   0  0
   28.2840  -12.5020    0.0000 C   0  0
   27.5690  -12.0890    0.0000 C   0  0
   27.5690  -11.2640    0.0000 C   0  0
   28.2840  -10.8520    0.0000 C   0  0
   28.2840  -10.0270    0.0000 C   0  0
   27.5690   -9.6140    0.0000 C   0  0
   26.8550  -10.0270    0.0000 C   0  0
   26.8550  -10.8520    0.0000 C   0  0
   26.1400  -11.2640    0.0000 C   0  0
   25.4260  -10.8520    0.0000 C   0  0
   24.7110  -11.2640    0.0000 C   0  0
   23.9970  -10.8520    0.0000 C   0  0
   23.2820  -11.2640    0.0000 C   0  0
   23.2820  -12.0890    0.0000 O   0  0
   20.4250   -9.6140    0.0000 C   0  0
   20.4250   -8.7890    0.0000 C   0  0
   21.1390   -8.3770    0.0000 C   0  0
   21.8540   -8.7890    0.0000 C   0  0
   22.5680   -8.3770    0.0000 C   0  0
   23.2820   -8.7890    0.0000 C   0  0
   23.9970   -8.3770    0.0000 C   0  0
   24.7110   -8.7890    0.0000 C   0  0
   25.4260   -8.3770    0.0000 C   0  0
   26.1400   -8.7890    0.0000 C   0  0
   26.8550   -8.3770    0.0000 C   0  0
   27.5690   -8.7890    0.0000 C   0  0
   28.2840   -8.3770    0.0000 C   0  0
   28.9980   -8.7890    0.0000 C   0  0
   29.7130   -8.3770    0.0000 C   0  0
   30.4270   -8.7890    0.0000 C   0  0
   31.1420   -8.3770    0.0000 C   0  0
   31.8560   -8.7890    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/dm18:0)

> <Source_Id>
HMDB09346

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16019

> <Molecular_Formula>
C43H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   19.3860   -5.1480    0.0000 C   0  0
   18.6350   -5.4900    0.0000 C   0  0  1  0  0  0
   17.9630   -5.0120    0.0000 C   0  0
   20.0570   -5.6270    0.0000 O   0  0
   17.2130   -5.3540    0.0000 O   0  0
   18.5560   -6.3120    0.0000 O   0  0
   20.8080   -5.2850    0.0000 P   0  0
   21.1500   -6.0360    0.0000 O   0  0
   20.4660   -4.5340    0.0000 O   0  0
   21.5590   -4.9430    0.0000 O   0  0
   22.2300   -5.4220    0.0000 C   0  0
   22.9810   -5.0800    0.0000 C   0  0
   23.6530   -5.5590    0.0000 N   0  0
   16.5010  -12.7440    0.0000 C   0  0
   15.8300  -12.2660    0.0000 C   0  0
   15.9090  -11.4440    0.0000 C   0  0
   15.2370  -10.9650    0.0000 C   0  0
   15.3160  -10.1440    0.0000 C   0  0
   14.6440   -9.6650    0.0000 C   0  0
   14.7230   -8.8440    0.0000 C   0  0
   14.0520   -8.3650    0.0000 C   0  0
   13.3010   -8.7070    0.0000 C   0  0
   12.6290   -8.2280    0.0000 C   0  0
   12.7080   -7.4070    0.0000 C   0  0
   12.0370   -6.9280    0.0000 C   0  0
   12.1160   -6.1060    0.0000 C   0  0
   12.8660   -5.7640    0.0000 C   0  0
   12.9460   -4.9430    0.0000 C   0  0
   13.6960   -4.6010    0.0000 C   0  0
   14.3680   -5.0800    0.0000 C   0  0
   15.1180   -4.7380    0.0000 C   0  0
   15.7900   -5.2170    0.0000 C   0  0
   16.5410   -4.8750    0.0000 C   0  0
   16.6200   -4.0530    0.0000 O   0  0
   17.8050   -6.6540    0.0000 C   0  0
   17.7260   -7.4750    0.0000 C   0  0
   18.3980   -7.9540    0.0000 C   0  0
   19.1490   -7.6120    0.0000 C   0  0
   19.8200   -8.0910    0.0000 C   0  0
   20.5710   -7.7490    0.0000 C   0  0
   21.2430   -8.2280    0.0000 C   0  0
   21.9930   -7.8860    0.0000 C   0  0
   22.6650   -8.3650    0.0000 C   0  0
   23.4160   -8.0230    0.0000 C   0  0
   24.0870   -8.5020    0.0000 C   0  0
   24.0080   -9.3230    0.0000 C   0  0
   23.2580   -9.6650    0.0000 C   0  0
   22.5860   -9.1860    0.0000 C   0  0
   21.8350   -9.5280    0.0000 C   0  0
   21.1640   -9.0490    0.0000 C   0  0
   20.4130   -9.3910    0.0000 C   0  0
   19.7410   -8.9120    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/dm18:1(11Z))

> <Source_Id>
HMDB09347

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
16020

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   19.7360   -4.8920    0.0000 C   0  0
   18.9850   -5.2340    0.0000 C   0  0  1  0  0  0
   18.3140   -4.7550    0.0000 C   0  0
   20.4080   -5.3710    0.0000 O   0  0
   17.5630   -5.0980    0.0000 O   0  0
   18.9060   -6.0560    0.0000 O   0  0
   21.1580   -5.0290    0.0000 P   0  0
   21.5000   -5.7800    0.0000 O   0  0
   20.8160   -4.2780    0.0000 O   0  0
   21.9090   -4.6870    0.0000 O   0  0
   22.5810   -5.1660    0.0000 C   0  0
   23.3310   -4.8240    0.0000 C   0  0
   24.0030   -5.3030    0.0000 N   0  0
   16.8520  -12.4880    0.0000 C   0  0
   16.1800  -12.0090    0.0000 C   0  0
   16.2590  -11.1880    0.0000 C   0  0
   15.5870  -10.7090    0.0000 C   0  0
   15.6660   -9.8880    0.0000 C   0  0
   14.9950   -9.4090    0.0000 C   0  0
   15.0740   -8.5880    0.0000 C   0  0
   14.4020   -8.1090    0.0000 C   0  0
   13.6510   -8.4510    0.0000 C   0  0
   12.9800   -7.9720    0.0000 C   0  0
   13.0590   -7.1510    0.0000 C   0  0
   12.3870   -6.6720    0.0000 C   0  0
   12.4660   -5.8500    0.0000 C   0  0
   13.2170   -5.5080    0.0000 C   0  0
   13.2960   -4.6870    0.0000 C   0  0
   14.0460   -4.3450    0.0000 C   0  0
   14.7180   -4.8240    0.0000 C   0  0
   15.4690   -4.4820    0.0000 C   0  0
   16.1400   -4.9610    0.0000 C   0  0
   16.8910   -4.6180    0.0000 C   0  0
   16.9700   -3.7970    0.0000 O   0  0
   18.1560   -6.3980    0.0000 C   0  0
   18.0760   -7.2190    0.0000 C   0  0
   18.7480   -7.6980    0.0000 C   0  0
   19.4990   -7.3560    0.0000 C   0  0
   20.1700   -7.8350    0.0000 C   0  0
   20.9210   -7.4930    0.0000 C   0  0
   21.5930   -7.9720    0.0000 C   0  0
   22.3440   -7.6300    0.0000 C   0  0
   23.0150   -8.1090    0.0000 C   0  0
   22.9360   -8.9300    0.0000 C   0  0
   22.1860   -9.2720    0.0000 C   0  0
   21.5140   -8.7930    0.0000 C   0  0
   20.7630   -9.1350    0.0000 C   0  0
   20.0920   -8.6560    0.0000 C   0  0
   19.3410   -8.9980    0.0000 C   0  0
   18.6690   -8.5190    0.0000 C   0  0
   17.9180   -8.8610    0.0000 C   0  0
   17.2470   -8.3820    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:3(5Z,8Z,11Z)/dm18:1(9Z))

> <Source_Id>
HMDB09348

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(5Z,8Z,11Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16021

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   25.8420   -5.6820    0.0000 C   0  0
   25.8420   -6.5070    0.0000 C   0  0  1  0  0  0
   25.1280   -6.9200    0.0000 C   0  0
   26.5570   -5.2700    0.0000 O   0  0
   24.4130   -6.5070    0.0000 O   0  0
   26.5570   -6.9200    0.0000 O   0  0
   26.5570   -4.4450    0.0000 P   0  0
   25.7320   -4.4450    0.0000 O   0  0
   27.3820   -4.4450    0.0000 O   0  0
   26.5570   -3.6200    0.0000 O   0  0
   27.2710   -3.2070    0.0000 C   0  0
   27.2710   -2.3820    0.0000 C   0  0
   27.9860   -1.9700    0.0000 N   0  0
   20.8410   -7.7450    0.0000 C   0  0
   20.1260   -8.1570    0.0000 C   0  0
   20.1260   -8.9820    0.0000 C   0  0
   19.4120   -9.3950    0.0000 C   0  0
   19.4120  -10.2200    0.0000 C   0  0
   18.6980  -10.6320    0.0000 C   0  0
   17.9830  -10.2200    0.0000 C   0  0
   17.9830   -9.3950    0.0000 C   0  0
   17.2690   -8.9820    0.0000 C   0  0
   17.2690   -8.1570    0.0000 C   0  0
   17.9830   -7.7450    0.0000 C   0  0
   17.9830   -6.9200    0.0000 C   0  0
   18.6980   -6.5070    0.0000 C   0  0
   19.4120   -6.9200    0.0000 C   0  0
   20.1260   -6.5070    0.0000 C   0  0
   20.8410   -6.9200    0.0000 C   0  0
   21.5550   -6.5070    0.0000 C   0  0
   22.2700   -6.9200    0.0000 C   0  0
   22.9840   -6.5070    0.0000 C   0  0
   23.6990   -6.9200    0.0000 C   0  0
   23.6990   -7.7450    0.0000 O   0  0
   36.5590   -6.9200    0.0000 C   0  0
   35.8450   -6.5070    0.0000 C   0  0
   35.1300   -6.9200    0.0000 C   0  0
   34.4160   -6.5070    0.0000 C   0  0
   33.7010   -6.9200    0.0000 C   0  0
   32.9870   -6.5070    0.0000 C   0  0
   32.2720   -6.9200    0.0000 C   0  0
   31.5580   -6.5070    0.0000 C   0  0
   30.8440   -6.9200    0.0000 C   0  0
   30.1290   -6.5070    0.0000 C   0  0
   29.4150   -6.9200    0.0000 C   0  0
   28.7000   -6.5070    0.0000 C   0  0
   27.9860   -6.9200    0.0000 C   0  0
   27.2710   -6.5070    0.0000 C   0  0
   27.2710   -5.6820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/14:0)

> <Source_Id>
HMDB09349

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16022

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   26.9360   -2.1520    0.0000 C   0  0
   26.9360   -1.3260    0.0000 C   0  0  1  0  0  0
   26.2220   -0.9140    0.0000 C   0  0
   26.2220   -2.5640    0.0000 O   0  0
   25.5070   -1.3260    0.0000 O   0  0
   27.6510   -0.9140    0.0000 O   0  0
   26.2220   -3.3890    0.0000 P   0  0
   25.3970   -3.3890    0.0000 O   0  0
   27.0470   -3.3890    0.0000 O   0  0
   26.2220   -4.2140    0.0000 O   0  0
   25.5070   -4.6260    0.0000 C   0  0
   25.5070   -5.4520    0.0000 C   0  0
   24.7930   -5.8640    0.0000 N   0  0
   23.3640    2.3860    0.0000 C   0  0
   22.6490    2.7980    0.0000 C   0  0
   21.9350    2.3860    0.0000 C   0  0
   21.2200    2.7980    0.0000 C   0  0
   20.5060    2.3860    0.0000 C   0  0
   19.7920    2.7980    0.0000 C   0  0
   19.0770    2.3860    0.0000 C   0  0
   19.0770    1.5610    0.0000 C   0  0
   18.3630    1.1480    0.0000 C   0  0
   18.3630    0.3240    0.0000 C   0  0
   19.0770   -0.0890    0.0000 C   0  0
   19.0770   -0.9140    0.0000 C   0  0
   19.7920   -1.3260    0.0000 C   0  0
   20.5060   -0.9140    0.0000 C   0  0
   21.2200   -1.3260    0.0000 C   0  0
   21.9350   -0.9140    0.0000 C   0  0
   22.6490   -1.3260    0.0000 C   0  0
   23.3640   -0.9140    0.0000 C   0  0
   24.0780   -1.3260    0.0000 C   0  0
   24.7930   -0.9140    0.0000 C   0  0
   24.7930   -0.0890    0.0000 O   0  0
   36.9390    0.3240    0.0000 C   0  0
   36.2240   -0.0890    0.0000 C   0  0
   35.5100    0.3240    0.0000 C   0  0
   34.7950   -0.0890    0.0000 C   0  0
   34.0810    0.3240    0.0000 C   0  0
   33.3660   -0.0890    0.0000 C   0  0
   33.3660   -0.9140    0.0000 C   0  0
   32.6520   -1.3260    0.0000 C   0  0
   31.9380   -0.9140    0.0000 C   0  0
   31.2230   -1.3260    0.0000 C   0  0
   30.5090   -0.9140    0.0000 C   0  0
   29.7940   -1.3260    0.0000 C   0  0
   29.0800   -0.9140    0.0000 C   0  0
   28.3650   -1.3260    0.0000 C   0  0
   28.3650   -2.1520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/14:1(9Z))

> <Source_Id>
HMDB09350

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16023

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.1680   -3.2700    0.0000 C   0  0
   28.1680   -2.4450    0.0000 C   0  0  1  0  0  0
   27.4540   -2.0320    0.0000 C   0  0
   27.4540   -3.6820    0.0000 O   0  0
   26.7390   -2.4450    0.0000 O   0  0
   28.8830   -2.0320    0.0000 O   0  0
   27.4540   -4.5070    0.0000 P   0  0
   28.2790   -4.5070    0.0000 O   0  0
   26.6290   -4.5070    0.0000 O   0  0
   27.4540   -5.3320    0.0000 O   0  0
   26.7390   -5.7450    0.0000 C   0  0
   26.7390   -6.5700    0.0000 C   0  0
   26.0250   -6.9820    0.0000 N   0  0
   23.1670   -8.6320    0.0000 C   0  0
   22.4530   -8.2200    0.0000 C   0  0
   22.4530   -7.3950    0.0000 C   0  0
   23.1670   -6.9820    0.0000 C   0  0
   23.1670   -6.1570    0.0000 C   0  0
   23.8820   -5.7450    0.0000 C   0  0
   23.8820   -4.9200    0.0000 C   0  0
   23.1670   -4.5070    0.0000 C   0  0
   22.4530   -4.9200    0.0000 C   0  0
   21.7380   -4.5070    0.0000 C   0  0
   21.7380   -3.6820    0.0000 C   0  0
   21.0240   -3.2700    0.0000 C   0  0
   21.0240   -2.4450    0.0000 C   0  0
   21.7380   -2.0320    0.0000 C   0  0
   22.4530   -2.4450    0.0000 C   0  0
   23.1670   -2.0320    0.0000 C   0  0
   23.8820   -2.4450    0.0000 C   0  0
   24.5960   -2.0320    0.0000 C   0  0
   25.3100   -2.4450    0.0000 C   0  0
   26.0250   -2.0320    0.0000 C   0  0
   26.0250   -1.2070    0.0000 O   0  0
   39.6000   -2.4450    0.0000 C   0  0
   38.8850   -2.0320    0.0000 C   0  0
   38.1710   -2.4450    0.0000 C   0  0
   37.4560   -2.0320    0.0000 C   0  0
   36.7420   -2.4450    0.0000 C   0  0
   36.0280   -2.0320    0.0000 C   0  0
   35.3130   -2.4450    0.0000 C   0  0
   34.5990   -2.0320    0.0000 C   0  0
   33.8840   -2.4450    0.0000 C   0  0
   33.1700   -2.0320    0.0000 C   0  0
   32.4550   -2.4450    0.0000 C   0  0
   31.7410   -2.0320    0.0000 C   0  0
   31.0260   -2.4450    0.0000 C   0  0
   30.3120   -2.0320    0.0000 C   0  0
   29.5970   -2.4450    0.0000 C   0  0
   29.5970   -3.2700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/15:0)

> <Source_Id>
HMDB09351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16024

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.9960   -5.9510    0.0000 C   0  0
   25.9960   -6.7760    0.0000 C   0  0  1  0  0  0
   25.2810   -7.1890    0.0000 C   0  0
   26.7100   -5.5390    0.0000 O   0  0
   24.5670   -6.7760    0.0000 O   0  0
   26.7100   -7.1890    0.0000 O   0  0
   26.7100   -4.7140    0.0000 P   0  0
   25.8850   -4.7140    0.0000 O   0  0
   27.5350   -4.7140    0.0000 O   0  0
   26.7100   -3.8890    0.0000 O   0  0
   27.4250   -3.4760    0.0000 C   0  0
   27.4250   -2.6510    0.0000 C   0  0
   28.1390   -2.2390    0.0000 N   0  0
   20.9940   -8.0140    0.0000 C   0  0
   20.2800   -8.4260    0.0000 C   0  0
   20.2800   -9.2510    0.0000 C   0  0
   19.5660   -9.6640    0.0000 C   0  0
   19.5660  -10.4890    0.0000 C   0  0
   18.8510  -10.9010    0.0000 C   0  0
   18.1370  -10.4890    0.0000 C   0  0
   18.1370   -9.6640    0.0000 C   0  0
   17.4220   -9.2510    0.0000 C   0  0
   17.4220   -8.4260    0.0000 C   0  0
   18.1370   -8.0140    0.0000 C   0  0
   18.1370   -7.1890    0.0000 C   0  0
   18.8510   -6.7760    0.0000 C   0  0
   19.5660   -7.1890    0.0000 C   0  0
   20.2800   -6.7760    0.0000 C   0  0
   20.9940   -7.1890    0.0000 C   0  0
   21.7090   -6.7760    0.0000 C   0  0
   22.4240   -7.1890    0.0000 C   0  0
   23.1380   -6.7760    0.0000 C   0  0
   23.8520   -7.1890    0.0000 C   0  0
   23.8520   -8.0140    0.0000 O   0  0
   38.1420   -7.1890    0.0000 C   0  0
   37.4270   -6.7760    0.0000 C   0  0
   36.7130   -7.1890    0.0000 C   0  0
   35.9980   -6.7760    0.0000 C   0  0
   35.2840   -7.1890    0.0000 C   0  0
   34.5700   -6.7760    0.0000 C   0  0
   33.8550   -7.1890    0.0000 C   0  0
   33.1400   -6.7760    0.0000 C   0  0
   32.4260   -7.1890    0.0000 C   0  0
   31.7120   -6.7760    0.0000 C   0  0
   30.9970   -7.1890    0.0000 C   0  0
   30.2830   -6.7760    0.0000 C   0  0
   29.5680   -7.1890    0.0000 C   0  0
   28.8540   -6.7760    0.0000 C   0  0
   28.1390   -7.1890    0.0000 C   0  0
   27.4250   -6.7760    0.0000 C   0  0
   27.4250   -5.9510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB09352

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16025

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   26.9160   -2.0040    0.0000 C   0  0
   26.9160   -1.1790    0.0000 C   0  0  1  0  0  0
   26.2020   -0.7660    0.0000 C   0  0
   26.2020   -2.4160    0.0000 O   0  0
   25.4880   -1.1790    0.0000 O   0  0
   27.6310   -0.7660    0.0000 O   0  0
   26.2020   -3.2410    0.0000 P   0  0
   25.3770   -3.2410    0.0000 O   0  0
   27.0270   -3.2410    0.0000 O   0  0
   26.2020   -4.0660    0.0000 O   0  0
   25.4880   -4.4790    0.0000 C   0  0
   25.4880   -5.3040    0.0000 C   0  0
   24.7730   -5.7160    0.0000 N   0  0
   19.0570    5.0090    0.0000 C   0  0
   19.0570    4.1840    0.0000 C   0  0
   19.7720    3.7710    0.0000 C   0  0
   19.7720    2.9460    0.0000 C   0  0
   20.4860    2.5340    0.0000 C   0  0
   20.4860    1.7090    0.0000 C   0  0
   19.7720    1.2960    0.0000 C   0  0
   19.0570    1.7090    0.0000 C   0  0
   18.3430    1.2960    0.0000 C   0  0
   18.3430    0.4710    0.0000 C   0  0
   19.0570    0.0590    0.0000 C   0  0
   19.0570   -0.7660    0.0000 C   0  0
   19.7720   -1.1790    0.0000 C   0  0
   20.4860   -0.7660    0.0000 C   0  0
   21.2010   -1.1790    0.0000 C   0  0
   21.9150   -0.7660    0.0000 C   0  0
   22.6300   -1.1790    0.0000 C   0  0
   23.3440   -0.7660    0.0000 C   0  0
   24.0590   -1.1790    0.0000 C   0  0
   24.7730   -0.7660    0.0000 C   0  0
   24.7730    0.0590    0.0000 O   0  0
   38.3480    0.4710    0.0000 C   0  0
   37.6340    0.0590    0.0000 C   0  0
   36.9190    0.4710    0.0000 C   0  0
   36.2050    0.0590    0.0000 C   0  0
   35.4900    0.4710    0.0000 C   0  0
   34.7760    0.0590    0.0000 C   0  0
   34.7760   -0.7660    0.0000 C   0  0
   34.0610   -1.1790    0.0000 C   0  0
   33.3470   -0.7660    0.0000 C   0  0
   32.6320   -1.1790    0.0000 C   0  0
   31.9180   -0.7660    0.0000 C   0  0
   31.2030   -1.1790    0.0000 C   0  0
   30.4890   -0.7660    0.0000 C   0  0
   29.7740   -1.1790    0.0000 C   0  0
   29.0600   -0.7660    0.0000 C   0  0
   28.3460   -1.1790    0.0000 C   0  0
   28.3460   -2.0040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/16:1(9Z))

> <Source_Id>
HMDB09353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16026

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.1310   -6.2270    0.0000 C   0  0
   26.1310   -7.0520    0.0000 C   0  0  1  0  0  0
   25.4160   -7.4640    0.0000 C   0  0
   26.8450   -5.8140    0.0000 O   0  0
   24.7020   -7.0520    0.0000 O   0  0
   26.8450   -7.4640    0.0000 O   0  0
   26.8450   -4.9890    0.0000 P   0  0
   26.0200   -4.9890    0.0000 O   0  0
   27.6700   -4.9890    0.0000 O   0  0
   26.8450   -4.1640    0.0000 O   0  0
   27.5600   -3.7520    0.0000 C   0  0
   27.5600   -2.9270    0.0000 C   0  0
   28.2740   -2.5140    0.0000 N   0  0
   21.1300   -8.2890    0.0000 C   0  0
   20.4150   -8.7020    0.0000 C   0  0
   20.4150   -9.5270    0.0000 C   0  0
   19.7010   -9.9390    0.0000 C   0  0
   19.7010  -10.7640    0.0000 C   0  0
   18.9860  -11.1770    0.0000 C   0  0
   18.2720  -10.7640    0.0000 C   0  0
   18.2720   -9.9390    0.0000 C   0  0
   17.5570   -9.5270    0.0000 C   0  0
   17.5570   -8.7020    0.0000 C   0  0
   18.2720   -8.2890    0.0000 C   0  0
   18.2720   -7.4640    0.0000 C   0  0
   18.9860   -7.0520    0.0000 C   0  0
   19.7010   -7.4640    0.0000 C   0  0
   20.4150   -7.0520    0.0000 C   0  0
   21.1300   -7.4640    0.0000 C   0  0
   21.8440   -7.0520    0.0000 C   0  0
   22.5580   -7.4640    0.0000 C   0  0
   23.2730   -7.0520    0.0000 C   0  0
   23.9880   -7.4640    0.0000 C   0  0
   23.9880   -8.2890    0.0000 O   0  0
   39.7060   -7.4640    0.0000 C   0  0
   38.9910   -7.0520    0.0000 C   0  0
   38.2770   -7.4640    0.0000 C   0  0
   37.5620   -7.0520    0.0000 C   0  0
   36.8480   -7.4640    0.0000 C   0  0
   36.1340   -7.0520    0.0000 C   0  0
   35.4190   -7.4640    0.0000 C   0  0
   34.7040   -7.0520    0.0000 C   0  0
   33.9900   -7.4640    0.0000 C   0  0
   33.2760   -7.0520    0.0000 C   0  0
   32.5610   -7.4640    0.0000 C   0  0
   31.8470   -7.0520    0.0000 C   0  0
   31.1320   -7.4640    0.0000 C   0  0
   30.4180   -7.0520    0.0000 C   0  0
   29.7030   -7.4640    0.0000 C   0  0
   28.9890   -7.0520    0.0000 C   0  0
   28.2740   -7.4640    0.0000 C   0  0
   27.5600   -7.0520    0.0000 C   0  0
   27.5600   -6.2270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB09354

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16027

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.0740   -1.7870    0.0000 C   0  0
   27.0740   -0.9620    0.0000 C   0  0  1  0  0  0
   26.3600   -0.5500    0.0000 C   0  0
   26.3600   -2.2000    0.0000 O   0  0
   25.6460   -0.9620    0.0000 O   0  0
   27.7890   -0.5500    0.0000 O   0  0
   26.3600   -3.0250    0.0000 P   0  0
   25.5350   -3.0250    0.0000 O   0  0
   27.1850   -3.0250    0.0000 O   0  0
   26.3600   -3.8500    0.0000 O   0  0
   25.6460   -4.2620    0.0000 C   0  0
   25.6460   -5.0870    0.0000 C   0  0
   24.9310   -5.5000    0.0000 N   0  0
   19.2150    5.2250    0.0000 C   0  0
   19.2150    4.4000    0.0000 C   0  0
   19.9300    3.9880    0.0000 C   0  0
   19.9300    3.1630    0.0000 C   0  0
   20.6440    2.7500    0.0000 C   0  0
   20.6440    1.9250    0.0000 C   0  0
   19.9300    1.5130    0.0000 C   0  0
   19.2150    1.9250    0.0000 C   0  0
   18.5010    1.5130    0.0000 C   0  0
   18.5010    0.6880    0.0000 C   0  0
   19.2150    0.2750    0.0000 C   0  0
   19.2150   -0.5500    0.0000 C   0  0
   19.9300   -0.9620    0.0000 C   0  0
   20.6440   -0.5500    0.0000 C   0  0
   21.3590   -0.9620    0.0000 C   0  0
   22.0730   -0.5500    0.0000 C   0  0
   22.7880   -0.9620    0.0000 C   0  0
   23.5020   -0.5500    0.0000 C   0  0
   24.2170   -0.9620    0.0000 C   0  0
   24.9310   -0.5500    0.0000 C   0  0
   24.9310    0.2750    0.0000 O   0  0
   39.9350    0.6880    0.0000 C   0  0
   39.2200    0.2750    0.0000 C   0  0
   38.5060    0.6880    0.0000 C   0  0
   37.7920    0.2750    0.0000 C   0  0
   37.0770    0.6880    0.0000 C   0  0
   36.3630    0.2750    0.0000 C   0  0
   36.3630   -0.5500    0.0000 C   0  0
   35.6480   -0.9620    0.0000 C   0  0
   34.9340   -0.5500    0.0000 C   0  0
   34.2190   -0.9620    0.0000 C   0  0
   33.5050   -0.5500    0.0000 C   0  0
   32.7900   -0.9620    0.0000 C   0  0
   32.0760   -0.5500    0.0000 C   0  0
   31.3610   -0.9620    0.0000 C   0  0
   30.6470   -0.5500    0.0000 C   0  0
   29.9320   -0.9620    0.0000 C   0  0
   29.2180   -0.5500    0.0000 C   0  0
   28.5030   -0.9620    0.0000 C   0  0
   28.5030   -1.7870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB09355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16028

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.0290   -1.7610    0.0000 C   0  0
   27.0290   -0.9360    0.0000 C   0  0  1  0  0  0
   26.3140   -0.5230    0.0000 C   0  0
   26.3140   -2.1730    0.0000 O   0  0
   25.6000   -0.9360    0.0000 O   0  0
   27.7430   -0.5230    0.0000 O   0  0
   26.3140   -2.9980    0.0000 P   0  0
   25.4890   -2.9980    0.0000 O   0  0
   27.1390   -2.9980    0.0000 O   0  0
   26.3140   -3.8230    0.0000 O   0  0
   25.6000   -4.2360    0.0000 C   0  0
   25.6000   -5.0610    0.0000 C   0  0
   24.8850   -5.4730    0.0000 N   0  0
   19.1700    5.2520    0.0000 C   0  0
   19.1700    4.4270    0.0000 C   0  0
   19.8840    4.0140    0.0000 C   0  0
   19.8840    3.1890    0.0000 C   0  0
   20.5980    2.7770    0.0000 C   0  0
   20.5980    1.9520    0.0000 C   0  0
   19.8840    1.5390    0.0000 C   0  0
   19.1700    1.9520    0.0000 C   0  0
   18.4550    1.5390    0.0000 C   0  0
   18.4550    0.7140    0.0000 C   0  0
   19.1700    0.3020    0.0000 C   0  0
   19.1700   -0.5230    0.0000 C   0  0
   19.8840   -0.9360    0.0000 C   0  0
   20.5980   -0.5230    0.0000 C   0  0
   21.3130   -0.9360    0.0000 C   0  0
   22.0270   -0.5230    0.0000 C   0  0
   22.7420   -0.9360    0.0000 C   0  0
   23.4560   -0.5230    0.0000 C   0  0
   24.1710   -0.9360    0.0000 C   0  0
   24.8850   -0.5230    0.0000 C   0  0
   24.8850    0.3020    0.0000 O   0  0
   39.8890    0.7140    0.0000 C   0  0
   39.1750    0.3020    0.0000 C   0  0
   38.4600    0.7140    0.0000 C   0  0
   37.7460    0.3020    0.0000 C   0  0
   37.0310    0.7140    0.0000 C   0  0
   36.3170    0.3020    0.0000 C   0  0
   35.6020    0.7140    0.0000 C   0  0
   34.8880    0.3020    0.0000 C   0  0
   34.8880   -0.5230    0.0000 C   0  0
   34.1730   -0.9360    0.0000 C   0  0
   33.4590   -0.5230    0.0000 C   0  0
   32.7440   -0.9360    0.0000 C   0  0
   32.0300   -0.5230    0.0000 C   0  0
   31.3160   -0.9360    0.0000 C   0  0
   30.6010   -0.5230    0.0000 C   0  0
   29.8870   -0.9360    0.0000 C   0  0
   29.1720   -0.5230    0.0000 C   0  0
   28.4580   -0.9360    0.0000 C   0  0
   28.4580   -1.7610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB09356

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16029

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.5470   -1.8800    0.0000 C   0  0
   26.5470   -1.0550    0.0000 C   0  0  1  0  0  0
   25.8330   -0.6420    0.0000 C   0  0
   25.8330   -2.2920    0.0000 O   0  0
   25.1180   -1.0550    0.0000 O   0  0
   27.2620   -0.6420    0.0000 O   0  0
   25.8330   -3.1180    0.0000 P   0  0
   25.0080   -3.1180    0.0000 O   0  0
   26.6580   -3.1180    0.0000 O   0  0
   25.8330   -3.9420    0.0000 O   0  0
   25.1180   -4.3550    0.0000 C   0  0
   25.1180   -5.1800    0.0000 C   0  0
   24.4040   -5.5920    0.0000 N   0  0
   18.6880    5.1320    0.0000 C   0  0
   18.6880    4.3080    0.0000 C   0  0
   19.4030    3.8950    0.0000 C   0  0
   19.4030    3.0700    0.0000 C   0  0
   20.1170    2.6580    0.0000 C   0  0
   20.1170    1.8320    0.0000 C   0  0
   19.4030    1.4200    0.0000 C   0  0
   18.6880    1.8320    0.0000 C   0  0
   17.9740    1.4200    0.0000 C   0  0
   17.9740    0.5950    0.0000 C   0  0
   18.6880    0.1820    0.0000 C   0  0
   18.6880   -0.6420    0.0000 C   0  0
   19.4030   -1.0550    0.0000 C   0  0
   20.1170   -0.6420    0.0000 C   0  0
   20.8320   -1.0550    0.0000 C   0  0
   21.5460   -0.6420    0.0000 C   0  0
   22.2610   -1.0550    0.0000 C   0  0
   22.9750   -0.6420    0.0000 C   0  0
   23.6900   -1.0550    0.0000 C   0  0
   24.4040   -0.6420    0.0000 C   0  0
   24.4040    0.1820    0.0000 O   0  0
   31.5490    1.8320    0.0000 C   0  0
   32.2630    1.4200    0.0000 C   0  0
   32.9780    1.8320    0.0000 C   0  0
   33.6920    1.4200    0.0000 C   0  0
   34.4070    1.8320    0.0000 C   0  0
   35.1210    1.4200    0.0000 C   0  0
   35.1210    0.5950    0.0000 C   0  0
   34.4070    0.1820    0.0000 C   0  0
   34.4070   -0.6420    0.0000 C   0  0
   33.6920   -1.0550    0.0000 C   0  0
   32.9780   -0.6420    0.0000 C   0  0
   32.2630   -1.0550    0.0000 C   0  0
   31.5490   -0.6420    0.0000 C   0  0
   30.8340   -1.0550    0.0000 C   0  0
   30.1200   -0.6420    0.0000 C   0  0
   29.4050   -1.0550    0.0000 C   0  0
   28.6910   -0.6420    0.0000 C   0  0
   27.9760   -1.0550    0.0000 C   0  0
   27.9760   -1.8800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09357

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16030

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.4660   -5.2800    0.0000 C   0  0
   25.4660   -6.1050    0.0000 C   0  0  1  0  0  0
   24.7520   -6.5170    0.0000 C   0  0
   26.1810   -4.8670    0.0000 O   0  0
   24.0370   -6.1050    0.0000 O   0  0
   26.1810   -6.5170    0.0000 O   0  0
   26.1810   -4.0420    0.0000 P   0  0
   25.3560   -4.0420    0.0000 O   0  0
   27.0060   -4.0420    0.0000 O   0  0
   26.1810   -3.2170    0.0000 O   0  0
   26.8950   -2.8050    0.0000 C   0  0
   26.8950   -1.9800    0.0000 C   0  0
   27.6100   -1.5670    0.0000 N   0  0
   20.4650   -7.3420    0.0000 C   0  0
   19.7500   -7.7550    0.0000 C   0  0
   19.7500   -8.5800    0.0000 C   0  0
   19.0360   -8.9920    0.0000 C   0  0
   19.0360   -9.8170    0.0000 C   0  0
   18.3220  -10.2300    0.0000 C   0  0
   17.6070   -9.8170    0.0000 C   0  0
   17.6070   -8.9920    0.0000 C   0  0
   16.8930   -8.5800    0.0000 C   0  0
   16.8930   -7.7550    0.0000 C   0  0
   17.6070   -7.3420    0.0000 C   0  0
   17.6070   -6.5170    0.0000 C   0  0
   18.3220   -6.1050    0.0000 C   0  0
   19.0360   -6.5170    0.0000 C   0  0
   19.7500   -6.1050    0.0000 C   0  0
   20.4650   -6.5170    0.0000 C   0  0
   21.1800   -6.1050    0.0000 C   0  0
   21.8940   -6.5170    0.0000 C   0  0
   22.6080   -6.1050    0.0000 C   0  0
   23.3230   -6.5170    0.0000 C   0  0
   23.3230   -7.3420    0.0000 O   0  0
   28.3240   -5.2800    0.0000 C   0  0
   29.0390   -4.8670    0.0000 C   0  0
   29.0390   -4.0420    0.0000 C   0  0
   29.7530   -3.6300    0.0000 C   0  0
   29.7530   -2.8050    0.0000 C   0  0
   30.4680   -2.3920    0.0000 C   0  0
   31.1820   -2.8050    0.0000 C   0  0
   31.1820   -3.6300    0.0000 C   0  0
   31.8960   -4.0420    0.0000 C   0  0
   31.8960   -4.8670    0.0000 C   0  0
   31.1820   -5.2800    0.0000 C   0  0
   31.1820   -6.1050    0.0000 C   0  0
   30.4680   -6.5170    0.0000 C   0  0
   29.7530   -6.1050    0.0000 C   0  0
   29.0390   -6.5170    0.0000 C   0  0
   28.3240   -6.1050    0.0000 C   0  0
   27.6100   -6.5170    0.0000 C   0  0
   26.8950   -6.1050    0.0000 C   0  0
   26.8950   -5.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09358

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16031

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.5470   -1.7820    0.0000 C   0  0
   26.5470   -0.9570    0.0000 C   0  0  1  0  0  0
   25.8330   -0.5440    0.0000 C   0  0
   25.8330   -2.1940    0.0000 O   0  0
   25.1180   -0.9570    0.0000 O   0  0
   27.2620   -0.5440    0.0000 O   0  0
   25.8330   -3.0190    0.0000 P   0  0
   25.0080   -3.0190    0.0000 O   0  0
   26.6580   -3.0190    0.0000 O   0  0
   25.8330   -3.8440    0.0000 O   0  0
   25.1180   -4.2570    0.0000 C   0  0
   25.1180   -5.0820    0.0000 C   0  0
   24.4040   -5.4940    0.0000 N   0  0
   18.6880    5.2310    0.0000 C   0  0
   18.6880    4.4060    0.0000 C   0  0
   19.4030    3.9930    0.0000 C   0  0
   19.4030    3.1680    0.0000 C   0  0
   20.1170    2.7560    0.0000 C   0  0
   20.1170    1.9310    0.0000 C   0  0
   19.4030    1.5180    0.0000 C   0  0
   18.6880    1.9310    0.0000 C   0  0
   17.9740    1.5180    0.0000 C   0  0
   17.9740    0.6930    0.0000 C   0  0
   18.6880    0.2810    0.0000 C   0  0
   18.6880   -0.5440    0.0000 C   0  0
   19.4030   -0.9570    0.0000 C   0  0
   20.1170   -0.5440    0.0000 C   0  0
   20.8320   -0.9570    0.0000 C   0  0
   21.5460   -0.5440    0.0000 C   0  0
   22.2610   -0.9570    0.0000 C   0  0
   22.9750   -0.5440    0.0000 C   0  0
   23.6900   -0.9570    0.0000 C   0  0
   24.4040   -0.5440    0.0000 C   0  0
   24.4040    0.2810    0.0000 O   0  0
   32.2630    3.1680    0.0000 C   0  0
   32.9780    2.7560    0.0000 C   0  0
   33.6920    3.1680    0.0000 C   0  0
   34.4070    2.7560    0.0000 C   0  0
   34.4070    1.9310    0.0000 C   0  0
   35.1210    1.5180    0.0000 C   0  0
   35.1210    0.6930    0.0000 C   0  0
   34.4070    0.2810    0.0000 C   0  0
   34.4070   -0.5440    0.0000 C   0  0
   33.6920   -0.9570    0.0000 C   0  0
   32.9780   -0.5440    0.0000 C   0  0
   32.2630   -0.9570    0.0000 C   0  0
   31.5490   -0.5440    0.0000 C   0  0
   30.8340   -0.9570    0.0000 C   0  0
   30.1200   -0.5440    0.0000 C   0  0
   29.4050   -0.9570    0.0000 C   0  0
   28.6910   -0.5440    0.0000 C   0  0
   27.9760   -0.9570    0.0000 C   0  0
   27.9760   -1.7820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09359

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16032

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.4660   -5.1660    0.0000 C   0  0
   25.4660   -5.9910    0.0000 C   0  0  1  0  0  0
   24.7520   -6.4040    0.0000 C   0  0
   26.1810   -4.7540    0.0000 O   0  0
   24.0370   -5.9910    0.0000 O   0  0
   26.1810   -6.4040    0.0000 O   0  0
   26.1810   -3.9290    0.0000 P   0  0
   25.3560   -3.9290    0.0000 O   0  0
   27.0060   -3.9290    0.0000 O   0  0
   26.1810   -3.1040    0.0000 O   0  0
   26.8950   -2.6910    0.0000 C   0  0
   26.8950   -1.8660    0.0000 C   0  0
   27.6100   -1.4540    0.0000 N   0  0
   20.4650   -7.2290    0.0000 C   0  0
   19.7500   -7.6410    0.0000 C   0  0
   19.7500   -8.4660    0.0000 C   0  0
   19.0360   -8.8790    0.0000 C   0  0
   19.0360   -9.7040    0.0000 C   0  0
   18.3220  -10.1160    0.0000 C   0  0
   17.6070   -9.7040    0.0000 C   0  0
   17.6070   -8.8790    0.0000 C   0  0
   16.8930   -8.4660    0.0000 C   0  0
   16.8930   -7.6410    0.0000 C   0  0
   17.6070   -7.2290    0.0000 C   0  0
   17.6070   -6.4040    0.0000 C   0  0
   18.3220   -5.9910    0.0000 C   0  0
   19.0360   -6.4040    0.0000 C   0  0
   19.7500   -5.9910    0.0000 C   0  0
   20.4650   -6.4040    0.0000 C   0  0
   21.1800   -5.9910    0.0000 C   0  0
   21.8940   -6.4040    0.0000 C   0  0
   22.6080   -5.9910    0.0000 C   0  0
   23.3230   -6.4040    0.0000 C   0  0
   23.3230   -7.2290    0.0000 O   0  0
   27.6100   -3.9290    0.0000 C   0  0
   28.3240   -3.5160    0.0000 C   0  0
   28.3240   -2.6910    0.0000 C   0  0
   29.0390   -2.2790    0.0000 C   0  0
   29.7530   -2.6910    0.0000 C   0  0
   30.4680   -2.2790    0.0000 C   0  0
   31.1820   -2.6910    0.0000 C   0  0
   31.1820   -3.5160    0.0000 C   0  0
   31.8960   -3.9290    0.0000 C   0  0
   31.8960   -4.7540    0.0000 C   0  0
   31.1820   -5.1660    0.0000 C   0  0
   31.1820   -5.9910    0.0000 C   0  0
   30.4680   -6.4040    0.0000 C   0  0
   29.7530   -5.9910    0.0000 C   0  0
   29.0390   -6.4040    0.0000 C   0  0
   28.3240   -5.9910    0.0000 C   0  0
   27.6100   -6.4040    0.0000 C   0  0
   26.8950   -5.9910    0.0000 C   0  0
   26.8950   -5.1660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09360

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16033

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.2500   -6.5080    0.0000 C   0  0
   26.2500   -7.3330    0.0000 C   0  0  1  0  0  0
   25.5350   -7.7460    0.0000 C   0  0
   26.9640   -6.0960    0.0000 O   0  0
   24.8200   -7.3330    0.0000 O   0  0
   26.9640   -7.7460    0.0000 O   0  0
   26.9640   -5.2710    0.0000 P   0  0
   26.1390   -5.2710    0.0000 O   0  0
   27.7890   -5.2710    0.0000 O   0  0
   26.9640   -4.4460    0.0000 O   0  0
   27.6780   -4.0330    0.0000 C   0  0
   27.6780   -3.2080    0.0000 C   0  0
   28.3930   -2.7960    0.0000 N   0  0
   21.2480   -8.5710    0.0000 C   0  0
   20.5340   -8.9830    0.0000 C   0  0
   20.5340   -9.8080    0.0000 C   0  0
   19.8190  -10.2210    0.0000 C   0  0
   19.8190  -11.0460    0.0000 C   0  0
   19.1050  -11.4580    0.0000 C   0  0
   18.3900  -11.0460    0.0000 C   0  0
   18.3900  -10.2210    0.0000 C   0  0
   17.6760   -9.8080    0.0000 C   0  0
   17.6760   -8.9830    0.0000 C   0  0
   18.3900   -8.5710    0.0000 C   0  0
   18.3900   -7.7460    0.0000 C   0  0
   19.1050   -7.3330    0.0000 C   0  0
   19.8190   -7.7460    0.0000 C   0  0
   20.5340   -7.3330    0.0000 C   0  0
   21.2480   -7.7460    0.0000 C   0  0
   21.9630   -7.3330    0.0000 C   0  0
   22.6770   -7.7460    0.0000 C   0  0
   23.3920   -7.3330    0.0000 C   0  0
   24.1060   -7.7460    0.0000 C   0  0
   24.1060   -8.5710    0.0000 O   0  0
   41.2530   -7.7460    0.0000 C   0  0
   40.5390   -7.3330    0.0000 C   0  0
   39.8240   -7.7460    0.0000 C   0  0
   39.1100   -7.3330    0.0000 C   0  0
   38.3960   -7.7460    0.0000 C   0  0
   37.6810   -7.3330    0.0000 C   0  0
   36.9660   -7.7460    0.0000 C   0  0
   36.2520   -7.3330    0.0000 C   0  0
   35.5380   -7.7460    0.0000 C   0  0
   34.8230   -7.3330    0.0000 C   0  0
   34.1090   -7.7460    0.0000 C   0  0
   33.3940   -7.3330    0.0000 C   0  0
   32.6800   -7.7460    0.0000 C   0  0
   31.9650   -7.3330    0.0000 C   0  0
   31.2510   -7.7460    0.0000 C   0  0
   30.5360   -7.3330    0.0000 C   0  0
   29.8220   -7.7460    0.0000 C   0  0
   29.1070   -7.3330    0.0000 C   0  0
   28.3930   -7.7460    0.0000 C   0  0
   27.6780   -7.3330    0.0000 C   0  0
   27.6780   -6.5080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:0)

> <Source_Id>
HMDB09361

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16034

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.1700   -1.5360    0.0000 C   0  0
   27.1700   -0.7100    0.0000 C   0  0  1  0  0  0
   26.4560   -0.2980    0.0000 C   0  0
   26.4560   -1.9480    0.0000 O   0  0
   25.7410   -0.7100    0.0000 O   0  0
   27.8850   -0.2980    0.0000 O   0  0
   26.4560   -2.7730    0.0000 P   0  0
   25.6310   -2.7730    0.0000 O   0  0
   27.2810   -2.7730    0.0000 O   0  0
   26.4560   -3.5980    0.0000 O   0  0
   25.7410   -4.0110    0.0000 C   0  0
   25.7410   -4.8360    0.0000 C   0  0
   25.0270   -5.2480    0.0000 N   0  0
   19.3110    5.4770    0.0000 C   0  0
   19.3110    4.6520    0.0000 C   0  0
   20.0260    4.2400    0.0000 C   0  0
   20.0260    3.4140    0.0000 C   0  0
   20.7400    3.0020    0.0000 C   0  0
   20.7400    2.1770    0.0000 C   0  0
   20.0260    1.7640    0.0000 C   0  0
   19.3110    2.1770    0.0000 C   0  0
   18.5960    1.7640    0.0000 C   0  0
   18.5960    0.9400    0.0000 C   0  0
   19.3110    0.5270    0.0000 C   0  0
   19.3110   -0.2980    0.0000 C   0  0
   20.0260   -0.7100    0.0000 C   0  0
   20.7400   -0.2980    0.0000 C   0  0
   21.4540   -0.7100    0.0000 C   0  0
   22.1690   -0.2980    0.0000 C   0  0
   22.8830   -0.7100    0.0000 C   0  0
   23.5980   -0.2980    0.0000 C   0  0
   24.3120   -0.7100    0.0000 C   0  0
   25.0270   -0.2980    0.0000 C   0  0
   25.0270    0.5270    0.0000 O   0  0
   41.4600    0.9400    0.0000 C   0  0
   40.7450    0.5270    0.0000 C   0  0
   40.0310    0.9400    0.0000 C   0  0
   39.3160    0.5270    0.0000 C   0  0
   38.6020    0.9400    0.0000 C   0  0
   37.8870    0.5270    0.0000 C   0  0
   37.1730    0.9400    0.0000 C   0  0
   36.4580    0.5270    0.0000 C   0  0
   36.4580   -0.2980    0.0000 C   0  0
   35.7440   -0.7100    0.0000 C   0  0
   35.0290   -0.2980    0.0000 C   0  0
   34.3150   -0.7100    0.0000 C   0  0
   33.6000   -0.2980    0.0000 C   0  0
   32.8860   -0.7100    0.0000 C   0  0
   32.1720   -0.2980    0.0000 C   0  0
   31.4570   -0.7100    0.0000 C   0  0
   30.7420   -0.2980    0.0000 C   0  0
   30.0280   -0.7100    0.0000 C   0  0
   29.3140   -0.2980    0.0000 C   0  0
   28.5990   -0.7100    0.0000 C   0  0
   28.5990   -1.5360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:1(11Z))

> <Source_Id>
HMDB09362

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16035

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.7060   -1.6500    0.0000 C   0  0
   26.7060   -0.8250    0.0000 C   0  0  1  0  0  0
   25.9920   -0.4130    0.0000 C   0  0
   25.9920   -2.0630    0.0000 O   0  0
   25.2770   -0.8250    0.0000 O   0  0
   27.4210   -0.4130    0.0000 O   0  0
   25.9920   -2.8880    0.0000 P   0  0
   25.1670   -2.8880    0.0000 O   0  0
   26.8170   -2.8880    0.0000 O   0  0
   25.9920   -3.7130    0.0000 O   0  0
   25.2770   -4.1250    0.0000 C   0  0
   25.2770   -4.9500    0.0000 C   0  0
   24.5630   -5.3630    0.0000 N   0  0
   18.8470    5.3620    0.0000 C   0  0
   18.8470    4.5370    0.0000 C   0  0
   19.5610    4.1250    0.0000 C   0  0
   19.5610    3.3000    0.0000 C   0  0
   20.2760    2.8870    0.0000 C   0  0
   20.2760    2.0620    0.0000 C   0  0
   19.5610    1.6500    0.0000 C   0  0
   18.8470    2.0620    0.0000 C   0  0
   18.1320    1.6500    0.0000 C   0  0
   18.1320    0.8250    0.0000 C   0  0
   18.8470    0.4120    0.0000 C   0  0
   18.8470   -0.4130    0.0000 C   0  0
   19.5610   -0.8250    0.0000 C   0  0
   20.2760   -0.4130    0.0000 C   0  0
   20.9900   -0.8250    0.0000 C   0  0
   21.7050   -0.4130    0.0000 C   0  0
   22.4190   -0.8250    0.0000 C   0  0
   23.1340   -0.4130    0.0000 C   0  0
   23.8480   -0.8250    0.0000 C   0  0
   24.5630   -0.4130    0.0000 C   0  0
   24.5630    0.4120    0.0000 O   0  0
   33.1360    2.0620    0.0000 C   0  0
   33.8510    1.6500    0.0000 C   0  0
   34.5650    2.0620    0.0000 C   0  0
   35.2800    1.6500    0.0000 C   0  0
   35.9940    2.0620    0.0000 C   0  0
   36.7090    1.6500    0.0000 C   0  0
   36.7090    0.8250    0.0000 C   0  0
   35.9940    0.4120    0.0000 C   0  0
   35.9940   -0.4130    0.0000 C   0  0
   35.2800   -0.8250    0.0000 C   0  0
   34.5650   -0.4130    0.0000 C   0  0
   33.8510   -0.8250    0.0000 C   0  0
   33.1360   -0.4130    0.0000 C   0  0
   32.4220   -0.8250    0.0000 C   0  0
   31.7070   -0.4130    0.0000 C   0  0
   30.9930   -0.8250    0.0000 C   0  0
   30.2780   -0.4130    0.0000 C   0  0
   29.5640   -0.8250    0.0000 C   0  0
   28.8500   -0.4130    0.0000 C   0  0
   28.1350   -0.8250    0.0000 C   0  0
   28.1350   -1.6500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09363

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16036

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.8420   -2.8420    0.0000 C   0  0
   17.0960   -2.4890    0.0000 C   0  0  1  0  0  0
   16.4180   -2.9590    0.0000 C   0  0
   18.5200   -2.3720    0.0000 O   0  0
   15.6720   -2.6070    0.0000 O   0  0
   17.0280   -1.6670    0.0000 O   0  0
   19.2660   -2.7240    0.0000 P   0  0
   19.6190   -1.9780    0.0000 O   0  0
   18.9140   -3.4700    0.0000 O   0  0
   20.0120   -3.0770    0.0000 O   0  0
   20.6900   -2.6070    0.0000 C   0  0
   21.4360   -2.9590    0.0000 C   0  0
   22.1140   -2.4890    0.0000 N   0  0
   12.2140   -4.1340    0.0000 C   0  0
   11.5350   -4.6040    0.0000 C   0  0
   11.6030   -5.4260    0.0000 C   0  0
   10.9250   -5.8960    0.0000 C   0  0
   10.9930   -6.7180    0.0000 C   0  0
   10.3150   -7.1880    0.0000 C   0  0
    9.5690   -6.8350    0.0000 C   0  0
    9.5010   -6.0130    0.0000 C   0  0
    8.7550   -5.6610    0.0000 C   0  0
    8.6870   -4.8380    0.0000 C   0  0
    9.3650   -4.3690    0.0000 C   0  0
    9.2980   -3.5460    0.0000 C   0  0
    9.9760   -3.0770    0.0000 C   0  0
   10.7220   -3.4290    0.0000 C   0  0
   11.4000   -2.9590    0.0000 C   0  0
   12.1460   -3.3120    0.0000 C   0  0
   12.8240   -2.8420    0.0000 C   0  0
   13.5700   -3.1940    0.0000 C   0  0
   14.2480   -2.7240    0.0000 C   0  0
   14.9940   -3.0770    0.0000 C   0  0
   15.0620   -3.8990    0.0000 O   0  0
   10.3150    1.5040    0.0000 C   0  0
   10.9930    1.9740    0.0000 C   0  0
   11.7390    1.6220    0.0000 C   0  0
   12.4170    2.0920    0.0000 C   0  0
   13.1630    1.7390    0.0000 C   0  0
   13.8410    2.2090    0.0000 C   0  0
   14.5870    1.8570    0.0000 C   0  0
   15.2650    2.3260    0.0000 C   0  0
   15.1970    3.1490    0.0000 C   0  0
   15.8760    3.6190    0.0000 C   0  0
   16.6220    3.2660    0.0000 C   0  0
   17.3000    3.7360    0.0000 C   0  0
   18.0460    3.3840    0.0000 C   0  0
   18.1130    2.5610    0.0000 C   0  0
   18.8590    2.2090    0.0000 C   0  0
   18.9270    1.3870    0.0000 C   0  0
   18.2490    0.9170    0.0000 C   0  0
   18.3170    0.0950    0.0000 C   0  0
   17.6390   -0.3750    0.0000 C   0  0
   17.7060   -1.1970    0.0000 C   0  0
   18.4520   -1.5500    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09364

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16037

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.6090   -5.5950    0.0000 C   0  0
   25.6090   -6.4200    0.0000 C   0  0  1  0  0  0
   24.8940   -6.8320    0.0000 C   0  0
   26.3230   -5.1820    0.0000 O   0  0
   24.1800   -6.4200    0.0000 O   0  0
   26.3230   -6.8320    0.0000 O   0  0
   26.3230   -4.3580    0.0000 P   0  0
   25.4980   -4.3580    0.0000 O   0  0
   27.1480   -4.3580    0.0000 O   0  0
   26.3230   -3.5320    0.0000 O   0  0
   27.0380   -3.1200    0.0000 C   0  0
   27.0380   -2.2950    0.0000 C   0  0
   27.7520   -1.8820    0.0000 N   0  0
   20.6070   -7.6580    0.0000 C   0  0
   19.8930   -8.0700    0.0000 C   0  0
   19.8930   -8.8950    0.0000 C   0  0
   19.1780   -9.3080    0.0000 C   0  0
   19.1780  -10.1320    0.0000 C   0  0
   18.4640  -10.5450    0.0000 C   0  0
   17.7490  -10.1320    0.0000 C   0  0
   17.7490   -9.3080    0.0000 C   0  0
   17.0350   -8.8950    0.0000 C   0  0
   17.0350   -8.0700    0.0000 C   0  0
   17.7490   -7.6580    0.0000 C   0  0
   17.7490   -6.8320    0.0000 C   0  0
   18.4640   -6.4200    0.0000 C   0  0
   19.1780   -6.8320    0.0000 C   0  0
   19.8930   -6.4200    0.0000 C   0  0
   20.6070   -6.8320    0.0000 C   0  0
   21.3220   -6.4200    0.0000 C   0  0
   22.0360   -6.8320    0.0000 C   0  0
   22.7510   -6.4200    0.0000 C   0  0
   23.4650   -6.8320    0.0000 C   0  0
   23.4650   -7.6580    0.0000 O   0  0
   29.8950   -5.5950    0.0000 C   0  0
   30.6100   -5.1820    0.0000 C   0  0
   30.6100   -4.3580    0.0000 C   0  0
   31.3240   -3.9450    0.0000 C   0  0
   31.3240   -3.1200    0.0000 C   0  0
   32.0390   -2.7080    0.0000 C   0  0
   32.7530   -3.1200    0.0000 C   0  0
   32.7530   -3.9450    0.0000 C   0  0
   33.4680   -4.3580    0.0000 C   0  0
   33.4680   -5.1820    0.0000 C   0  0
   32.7530   -5.5950    0.0000 C   0  0
   32.7530   -6.4200    0.0000 C   0  0
   32.0390   -6.8320    0.0000 C   0  0
   31.3240   -6.4200    0.0000 C   0  0
   30.6100   -6.8320    0.0000 C   0  0
   29.8950   -6.4200    0.0000 C   0  0
   29.1810   -6.8320    0.0000 C   0  0
   28.4660   -6.4200    0.0000 C   0  0
   27.7520   -6.8320    0.0000 C   0  0
   27.0380   -6.4200    0.0000 C   0  0
   27.0380   -5.5950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09365

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16038

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.5110   -2.5230    0.0000 C   0  0
   16.7650   -2.1700    0.0000 C   0  0  1  0  0  0
   16.0870   -2.6400    0.0000 C   0  0
   18.1890   -2.0530    0.0000 O   0  0
   15.3410   -2.2880    0.0000 O   0  0
   16.6970   -1.3480    0.0000 O   0  0
   18.9350   -2.4050    0.0000 P   0  0
   19.2870   -1.6590    0.0000 O   0  0
   18.5820   -3.1510    0.0000 O   0  0
   19.6810   -2.7580    0.0000 O   0  0
   20.3590   -2.2880    0.0000 C   0  0
   21.1050   -2.6400    0.0000 C   0  0
   21.7830   -2.1700    0.0000 N   0  0
   11.8820   -3.8150    0.0000 C   0  0
   11.2040   -4.2850    0.0000 C   0  0
   11.2720   -5.1070    0.0000 C   0  0
   10.5940   -5.5770    0.0000 C   0  0
   10.6610   -6.3990    0.0000 C   0  0
    9.9830   -6.8690    0.0000 C   0  0
    9.2370   -6.5160    0.0000 C   0  0
    9.1700   -5.6940    0.0000 C   0  0
    8.4240   -5.3420    0.0000 C   0  0
    8.3560   -4.5200    0.0000 C   0  0
    9.0340   -4.0500    0.0000 C   0  0
    8.9660   -3.2270    0.0000 C   0  0
    9.6440   -2.7580    0.0000 C   0  0
   10.3900   -3.1100    0.0000 C   0  0
   11.0680   -2.6400    0.0000 C   0  0
   11.8140   -2.9920    0.0000 C   0  0
   12.4920   -2.5230    0.0000 C   0  0
   13.2380   -2.8750    0.0000 C   0  0
   13.9160   -2.4050    0.0000 C   0  0
   14.6620   -2.7580    0.0000 C   0  0
   14.7300   -3.5800    0.0000 O   0  0
   17.1040    2.4110    0.0000 C   0  0
   17.1720    1.5880    0.0000 C   0  0
   16.4940    1.1180    0.0000 C   0  0
   15.7480    1.4710    0.0000 C   0  0
   15.0690    1.0010    0.0000 C   0  0
   14.3230    1.3530    0.0000 C   0  0
   14.2560    2.1760    0.0000 C   0  0
   14.9340    2.6460    0.0000 C   0  0
   14.8660    3.4680    0.0000 C   0  0
   15.5440    3.9380    0.0000 C   0  0
   16.2900    3.5850    0.0000 C   0  0
   16.9680    4.0550    0.0000 C   0  0
   17.7140    3.7030    0.0000 C   0  0
   17.7820    2.8800    0.0000 C   0  0
   18.5280    2.5280    0.0000 C   0  0
   18.5960    1.7060    0.0000 C   0  0
   17.9180    1.2360    0.0000 C   0  0
   17.9850    0.4140    0.0000 C   0  0
   17.3070   -0.0560    0.0000 C   0  0
   17.3750   -0.8780    0.0000 C   0  0
   18.1210   -1.2310    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09366

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16039

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.6090   -5.4860    0.0000 C   0  0
   25.6090   -6.3110    0.0000 C   0  0  1  0  0  0
   24.8940   -6.7230    0.0000 C   0  0
   26.3230   -5.0730    0.0000 O   0  0
   24.1800   -6.3110    0.0000 O   0  0
   26.3230   -6.7230    0.0000 O   0  0
   26.3230   -4.2480    0.0000 P   0  0
   25.4980   -4.2480    0.0000 O   0  0
   27.1480   -4.2480    0.0000 O   0  0
   26.3230   -3.4230    0.0000 O   0  0
   27.0380   -3.0110    0.0000 C   0  0
   27.0380   -2.1860    0.0000 C   0  0
   27.7520   -1.7730    0.0000 N   0  0
   20.6070   -7.5480    0.0000 C   0  0
   19.8930   -7.9610    0.0000 C   0  0
   19.8930   -8.7860    0.0000 C   0  0
   19.1780   -9.1980    0.0000 C   0  0
   19.1780  -10.0230    0.0000 C   0  0
   18.4640  -10.4360    0.0000 C   0  0
   17.7490  -10.0230    0.0000 C   0  0
   17.7490   -9.1980    0.0000 C   0  0
   17.0350   -8.7860    0.0000 C   0  0
   17.0350   -7.9610    0.0000 C   0  0
   17.7490   -7.5480    0.0000 C   0  0
   17.7490   -6.7230    0.0000 C   0  0
   18.4640   -6.3110    0.0000 C   0  0
   19.1780   -6.7230    0.0000 C   0  0
   19.8930   -6.3110    0.0000 C   0  0
   20.6070   -6.7230    0.0000 C   0  0
   21.3220   -6.3110    0.0000 C   0  0
   22.0360   -6.7230    0.0000 C   0  0
   22.7510   -6.3110    0.0000 C   0  0
   23.4650   -6.7230    0.0000 C   0  0
   23.4650   -7.5480    0.0000 O   0  0
   29.1810   -4.2480    0.0000 C   0  0
   29.8950   -3.8360    0.0000 C   0  0
   29.8950   -3.0110    0.0000 C   0  0
   30.6100   -2.5980    0.0000 C   0  0
   31.3240   -3.0110    0.0000 C   0  0
   32.0390   -2.5980    0.0000 C   0  0
   32.7530   -3.0110    0.0000 C   0  0
   32.7530   -3.8360    0.0000 C   0  0
   33.4680   -4.2480    0.0000 C   0  0
   33.4680   -5.0730    0.0000 C   0  0
   32.7530   -5.4860    0.0000 C   0  0
   32.7530   -6.3110    0.0000 C   0  0
   32.0390   -6.7230    0.0000 C   0  0
   31.3240   -6.3110    0.0000 C   0  0
   30.6100   -6.7230    0.0000 C   0  0
   29.8950   -6.3110    0.0000 C   0  0
   29.1810   -6.7230    0.0000 C   0  0
   28.4660   -6.3110    0.0000 C   0  0
   27.7520   -6.7230    0.0000 C   0  0
   27.0380   -6.3110    0.0000 C   0  0
   27.0380   -5.4860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09367

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16040

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.5990   -2.4790    0.0000 C   0  0
   16.8530   -2.1270    0.0000 C   0  0  1  0  0  0
   16.1750   -2.5960    0.0000 C   0  0
   18.2770   -2.0090    0.0000 O   0  0
   15.4290   -2.2440    0.0000 O   0  0
   16.7850   -1.3040    0.0000 O   0  0
   19.0230   -2.3620    0.0000 P   0  0
   19.3760   -1.6160    0.0000 O   0  0
   18.6710   -3.1080    0.0000 O   0  0
   19.7690   -2.7140    0.0000 O   0  0
   20.4470   -2.2440    0.0000 C   0  0
   21.1930   -2.5960    0.0000 C   0  0
   21.8710   -2.1270    0.0000 N   0  0
   11.9700   -3.7710    0.0000 C   0  0
   11.2920   -4.2410    0.0000 C   0  0
   11.3600   -5.0630    0.0000 C   0  0
   10.6820   -5.5330    0.0000 C   0  0
   10.7500   -6.3550    0.0000 C   0  0
   10.0720   -6.8250    0.0000 C   0  0
    9.3260   -6.4730    0.0000 C   0  0
    9.2580   -5.6500    0.0000 C   0  0
    8.5120   -5.2980    0.0000 C   0  0
    8.4440   -4.4760    0.0000 C   0  0
    9.1220   -4.0060    0.0000 C   0  0
    9.0540   -3.1840    0.0000 C   0  0
    9.7330   -2.7140    0.0000 C   0  0
   10.4780   -3.0660    0.0000 C   0  0
   11.1570   -2.5960    0.0000 C   0  0
   11.9030   -2.9490    0.0000 C   0  0
   12.5810   -2.4790    0.0000 C   0  0
   13.3270   -2.8310    0.0000 C   0  0
   14.0050   -2.3620    0.0000 C   0  0
   14.7510   -2.7140    0.0000 C   0  0
   14.8190   -3.5360    0.0000 O   0  0
   16.5820    1.1620    0.0000 C   0  0
   16.6500    0.3400    0.0000 C   0  0
   15.9720   -0.1300    0.0000 C   0  0
   15.2260    0.2220    0.0000 C   0  0
   15.1580    1.0450    0.0000 C   0  0
   14.4120    1.3970    0.0000 C   0  0
   14.3440    2.2190    0.0000 C   0  0
   15.0220    2.6890    0.0000 C   0  0
   14.9540    3.5110    0.0000 C   0  0
   15.6320    3.9810    0.0000 C   0  0
   16.3780    3.6290    0.0000 C   0  0
   17.0560    4.0990    0.0000 C   0  0
   17.8020    3.7460    0.0000 C   0  0
   17.8700    2.9240    0.0000 C   0  0
   18.6160    2.5720    0.0000 C   0  0
   18.6840    1.7500    0.0000 C   0  0
   18.0060    1.2800    0.0000 C   0  0
   18.0740    0.4570    0.0000 C   0  0
   17.3960   -0.0120    0.0000 C   0  0
   17.4630   -0.8350    0.0000 C   0  0
   18.2090   -1.1870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09368

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16041

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.3530   -6.7950    0.0000 C   0  0
   26.3530   -7.6200    0.0000 C   0  0  1  0  0  0
   25.6390   -8.0320    0.0000 C   0  0
   27.0680   -6.3820    0.0000 O   0  0
   24.9240   -7.6200    0.0000 O   0  0
   27.0680   -8.0320    0.0000 O   0  0
   27.0680   -5.5570    0.0000 P   0  0
   26.2430   -5.5570    0.0000 O   0  0
   27.8930   -5.5570    0.0000 O   0  0
   27.0680   -4.7320    0.0000 O   0  0
   27.7820   -4.3200    0.0000 C   0  0
   27.7820   -3.4950    0.0000 C   0  0
   28.4970   -3.0820    0.0000 N   0  0
   21.3520   -8.8570    0.0000 C   0  0
   20.6380   -9.2700    0.0000 C   0  0
   20.6380  -10.0950    0.0000 C   0  0
   19.9230  -10.5070    0.0000 C   0  0
   19.9230  -11.3320    0.0000 C   0  0
   19.2080  -11.7450    0.0000 C   0  0
   18.4940  -11.3320    0.0000 C   0  0
   18.4940  -10.5070    0.0000 C   0  0
   17.7800  -10.0950    0.0000 C   0  0
   17.7800   -9.2700    0.0000 C   0  0
   18.4940   -8.8570    0.0000 C   0  0
   18.4940   -8.0320    0.0000 C   0  0
   19.2080   -7.6200    0.0000 C   0  0
   19.9230   -8.0320    0.0000 C   0  0
   20.6380   -7.6200    0.0000 C   0  0
   21.3520   -8.0320    0.0000 C   0  0
   22.0660   -7.6200    0.0000 C   0  0
   22.7810   -8.0320    0.0000 C   0  0
   23.4950   -7.6200    0.0000 C   0  0
   24.2100   -8.0320    0.0000 C   0  0
   24.2100   -8.8570    0.0000 O   0  0
   42.7860   -8.0320    0.0000 C   0  0
   42.0720   -7.6200    0.0000 C   0  0
   41.3570   -8.0320    0.0000 C   0  0
   40.6430   -7.6200    0.0000 C   0  0
   39.9280   -8.0320    0.0000 C   0  0
   39.2140   -7.6200    0.0000 C   0  0
   38.4990   -8.0320    0.0000 C   0  0
   37.7850   -7.6200    0.0000 C   0  0
   37.0700   -8.0320    0.0000 C   0  0
   36.3560   -7.6200    0.0000 C   0  0
   35.6410   -8.0320    0.0000 C   0  0
   34.9270   -7.6200    0.0000 C   0  0
   34.2120   -8.0320    0.0000 C   0  0
   33.4980   -7.6200    0.0000 C   0  0
   32.7840   -8.0320    0.0000 C   0  0
   32.0690   -7.6200    0.0000 C   0  0
   31.3550   -8.0320    0.0000 C   0  0
   30.6400   -7.6200    0.0000 C   0  0
   29.9260   -8.0320    0.0000 C   0  0
   29.2110   -7.6200    0.0000 C   0  0
   28.4970   -8.0320    0.0000 C   0  0
   27.7820   -7.6200    0.0000 C   0  0
   27.7820   -6.7950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:0)

> <Source_Id>
HMDB09369

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16042

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.2950   -1.3010    0.0000 C   0  0
   27.2950   -0.4760    0.0000 C   0  0  1  0  0  0
   26.5810   -0.0640    0.0000 C   0  0
   26.5810   -1.7140    0.0000 O   0  0
   25.8660   -0.4760    0.0000 O   0  0
   28.0100   -0.0640    0.0000 O   0  0
   26.5810   -2.5380    0.0000 P   0  0
   25.7560   -2.5380    0.0000 O   0  0
   27.4060   -2.5380    0.0000 O   0  0
   26.5810   -3.3640    0.0000 O   0  0
   25.8660   -3.7760    0.0000 C   0  0
   25.8660   -4.6010    0.0000 C   0  0
   25.1520   -5.0140    0.0000 N   0  0
   19.4360    5.7120    0.0000 C   0  0
   19.4360    4.8860    0.0000 C   0  0
   20.1510    4.4740    0.0000 C   0  0
   20.1510    3.6490    0.0000 C   0  0
   20.8650    3.2360    0.0000 C   0  0
   20.8650    2.4120    0.0000 C   0  0
   20.1510    1.9990    0.0000 C   0  0
   19.4360    2.4120    0.0000 C   0  0
   18.7220    1.9990    0.0000 C   0  0
   18.7220    1.1740    0.0000 C   0  0
   19.4360    0.7620    0.0000 C   0  0
   19.4360   -0.0640    0.0000 C   0  0
   20.1510   -0.4760    0.0000 C   0  0
   20.8650   -0.0640    0.0000 C   0  0
   21.5800   -0.4760    0.0000 C   0  0
   22.2940   -0.0640    0.0000 C   0  0
   23.0080   -0.4760    0.0000 C   0  0
   23.7230   -0.0640    0.0000 C   0  0
   24.4370   -0.4760    0.0000 C   0  0
   25.1520   -0.0640    0.0000 C   0  0
   25.1520    0.7620    0.0000 O   0  0
   43.0140    1.1740    0.0000 C   0  0
   42.2990    0.7620    0.0000 C   0  0
   41.5850    1.1740    0.0000 C   0  0
   40.8700    0.7620    0.0000 C   0  0
   40.1560    1.1740    0.0000 C   0  0
   39.4410    0.7620    0.0000 C   0  0
   38.7270    1.1740    0.0000 C   0  0
   38.0120    0.7620    0.0000 C   0  0
   38.0120   -0.0640    0.0000 C   0  0
   37.2980   -0.4760    0.0000 C   0  0
   36.5830   -0.0640    0.0000 C   0  0
   35.8690   -0.4760    0.0000 C   0  0
   35.1540   -0.0640    0.0000 C   0  0
   34.4400   -0.4760    0.0000 C   0  0
   33.7260   -0.0640    0.0000 C   0  0
   33.0110   -0.4760    0.0000 C   0  0
   32.2970   -0.0640    0.0000 C   0  0
   31.5820   -0.4760    0.0000 C   0  0
   30.8680   -0.0640    0.0000 C   0  0
   30.1530   -0.4760    0.0000 C   0  0
   29.4390   -0.0640    0.0000 C   0  0
   28.7240   -0.4760    0.0000 C   0  0
   28.7240   -1.3010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:1(13Z))

> <Source_Id>
HMDB09370

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16043

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.8470   -1.4120    0.0000 C   0  0
   26.8470   -0.5870    0.0000 C   0  0  1  0  0  0
   26.1330   -0.1740    0.0000 C   0  0
   26.1330   -1.8240    0.0000 O   0  0
   25.4180   -0.5870    0.0000 O   0  0
   27.5620   -0.1740    0.0000 O   0  0
   26.1330   -2.6490    0.0000 P   0  0
   25.3080   -2.6490    0.0000 O   0  0
   26.9580   -2.6490    0.0000 O   0  0
   26.1330   -3.4740    0.0000 O   0  0
   25.4180   -3.8870    0.0000 C   0  0
   25.4180   -4.7120    0.0000 C   0  0
   24.7040   -5.1240    0.0000 N   0  0
   18.9880    5.6010    0.0000 C   0  0
   18.9880    4.7760    0.0000 C   0  0
   19.7020    4.3630    0.0000 C   0  0
   19.7020    3.5380    0.0000 C   0  0
   20.4170    3.1260    0.0000 C   0  0
   20.4170    2.3010    0.0000 C   0  0
   19.7020    1.8880    0.0000 C   0  0
   18.9880    2.3010    0.0000 C   0  0
   18.2740    1.8880    0.0000 C   0  0
   18.2740    1.0630    0.0000 C   0  0
   18.9880    0.6510    0.0000 C   0  0
   18.9880   -0.1740    0.0000 C   0  0
   19.7020   -0.5870    0.0000 C   0  0
   20.4170   -0.1740    0.0000 C   0  0
   21.1320   -0.5870    0.0000 C   0  0
   21.8460   -0.1740    0.0000 C   0  0
   22.5600   -0.5870    0.0000 C   0  0
   23.2750   -0.1740    0.0000 C   0  0
   23.9890   -0.5870    0.0000 C   0  0
   24.7040   -0.1740    0.0000 C   0  0
   24.7040    0.6510    0.0000 O   0  0
   34.7060    2.3010    0.0000 C   0  0
   35.4210    1.8880    0.0000 C   0  0
   36.1350    2.3010    0.0000 C   0  0
   36.8500    1.8880    0.0000 C   0  0
   37.5640    2.3010    0.0000 C   0  0
   38.2790    1.8880    0.0000 C   0  0
   38.2790    1.0630    0.0000 C   0  0
   37.5640    0.6510    0.0000 C   0  0
   37.5640   -0.1740    0.0000 C   0  0
   36.8500   -0.5870    0.0000 C   0  0
   36.1350   -0.1740    0.0000 C   0  0
   35.4210   -0.5870    0.0000 C   0  0
   34.7060   -0.1740    0.0000 C   0  0
   33.9920   -0.5870    0.0000 C   0  0
   33.2780   -0.1740    0.0000 C   0  0
   32.5630   -0.5870    0.0000 C   0  0
   31.8490   -0.1740    0.0000 C   0  0
   31.1340   -0.5870    0.0000 C   0  0
   30.4200   -0.1740    0.0000 C   0  0
   29.7050   -0.5870    0.0000 C   0  0
   28.9910   -0.1740    0.0000 C   0  0
   28.2760   -0.5870    0.0000 C   0  0
   28.2760   -1.4120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09371

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16044

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.8230   -1.6650    0.0000 C   0  0
   25.8230   -0.8400    0.0000 C   0  0  1  0  0  0
   25.1090   -0.4280    0.0000 C   0  0
   25.1090   -2.0780    0.0000 O   0  0
   24.3940   -0.8400    0.0000 O   0  0
   26.5380   -0.4280    0.0000 O   0  0
   25.1090   -2.9030    0.0000 P   0  0
   24.2840   -2.9030    0.0000 O   0  0
   25.9340   -2.9030    0.0000 O   0  0
   25.1090   -3.7280    0.0000 O   0  0
   24.3940   -4.1400    0.0000 C   0  0
   24.3940   -4.9650    0.0000 C   0  0
   23.6800   -5.3780    0.0000 N   0  0
   17.9640    5.3470    0.0000 C   0  0
   17.9640    4.5220    0.0000 C   0  0
   18.6780    4.1100    0.0000 C   0  0
   18.6780    3.2850    0.0000 C   0  0
   19.3930    2.8720    0.0000 C   0  0
   19.3930    2.0470    0.0000 C   0  0
   18.6780    1.6350    0.0000 C   0  0
   17.9640    2.0470    0.0000 C   0  0
   17.2500    1.6350    0.0000 C   0  0
   17.2500    0.8100    0.0000 C   0  0
   17.9640    0.3970    0.0000 C   0  0
   17.9640   -0.4280    0.0000 C   0  0
   18.6780   -0.8400    0.0000 C   0  0
   19.3930   -0.4280    0.0000 C   0  0
   20.1070   -0.8400    0.0000 C   0  0
   20.8220   -0.4280    0.0000 C   0  0
   21.5360   -0.8400    0.0000 C   0  0
   22.2510   -0.4280    0.0000 C   0  0
   22.9650   -0.8400    0.0000 C   0  0
   23.6800   -0.4280    0.0000 C   0  0
   23.6800    0.3970    0.0000 O   0  0
   31.5390    0.8100    0.0000 C   0  0
   30.8240    0.3970    0.0000 C   0  0
   30.1100    0.8100    0.0000 C   0  0
   30.1100    1.6350    0.0000 C   0  0
   29.3960    2.0470    0.0000 C   0  0
   29.3960    2.8720    0.0000 C   0  0
   30.1100    3.2850    0.0000 C   0  0
   30.8240    2.8720    0.0000 C   0  0
   31.5390    3.2850    0.0000 C   0  0
   32.2530    2.8720    0.0000 C   0  0
   32.2530    2.0470    0.0000 C   0  0
   32.9680    1.6350    0.0000 C   0  0
   32.9680    0.8100    0.0000 C   0  0
   32.2530    0.3970    0.0000 C   0  0
   32.2530   -0.4280    0.0000 C   0  0
   31.5390   -0.8400    0.0000 C   0  0
   30.8240   -0.4280    0.0000 C   0  0
   30.1100   -0.8400    0.0000 C   0  0
   29.3960   -0.4280    0.0000 C   0  0
   28.6810   -0.8400    0.0000 C   0  0
   27.9660   -0.4280    0.0000 C   0  0
   27.2520   -0.8400    0.0000 C   0  0
   27.2520   -1.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09372

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16045

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.6490   -3.4230    0.0000 C   0  0
   16.9030   -3.0710    0.0000 C   0  0  1  0  0  0
   16.2250   -3.5410    0.0000 C   0  0
   18.3270   -2.9530    0.0000 O   0  0
   15.4790   -3.1880    0.0000 O   0  0
   16.8360   -2.2490    0.0000 O   0  0
   19.0730   -3.3060    0.0000 P   0  0
   19.4260   -2.5600    0.0000 O   0  0
   18.7210   -4.0520    0.0000 O   0  0
   19.8190   -3.6580    0.0000 O   0  0
   20.4980   -3.1880    0.0000 C   0  0
   21.2430   -3.5410    0.0000 C   0  0
   21.9220   -3.0710    0.0000 N   0  0
   12.0210   -4.7150    0.0000 C   0  0
   11.3420   -5.1850    0.0000 C   0  0
   11.4100   -6.0070    0.0000 C   0  0
   10.7320   -6.4770    0.0000 C   0  0
   10.8000   -7.2990    0.0000 C   0  0
   10.1220   -7.7690    0.0000 C   0  0
    9.3760   -7.4170    0.0000 C   0  0
    9.3080   -6.5940    0.0000 C   0  0
    8.5620   -6.2420    0.0000 C   0  0
    8.4940   -5.4200    0.0000 C   0  0
    9.1720   -4.9500    0.0000 C   0  0
    9.1050   -4.1280    0.0000 C   0  0
    9.7830   -3.6580    0.0000 C   0  0
   10.5290   -4.0100    0.0000 C   0  0
   11.2070   -3.5410    0.0000 C   0  0
   11.9530   -3.8930    0.0000 C   0  0
   12.6310   -3.4230    0.0000 C   0  0
   13.3770   -3.7760    0.0000 C   0  0
   14.0550   -3.3060    0.0000 C   0  0
   14.8010   -3.6580    0.0000 C   0  0
   14.8690   -4.4800    0.0000 O   0  0
   12.1560    2.3320    0.0000 C   0  0
   12.8340    2.8020    0.0000 C   0  0
   12.7670    3.6240    0.0000 C   0  0
   13.4450    4.0940    0.0000 C   0  0
   13.3770    4.9160    0.0000 C   0  0
   14.0550    5.3860    0.0000 C   0  0
   14.8010    5.0340    0.0000 C   0  0
   14.8690    4.2120    0.0000 C   0  0
   15.6150    3.8590    0.0000 C   0  0
   15.6830    3.0370    0.0000 C   0  0
   15.0040    2.5670    0.0000 C   0  0
   15.0720    1.7450    0.0000 C   0  0
   14.3940    1.2750    0.0000 C   0  0
   13.6480    1.6280    0.0000 C   0  0
   12.9700    1.1580    0.0000 C   0  0
   13.0380    0.3360    0.0000 C   0  0
   13.7840   -0.0170    0.0000 C   0  0
   14.4620    0.4530    0.0000 C   0  0
   15.2080    0.1010    0.0000 C   0  0
   15.2760   -0.7220    0.0000 C   0  0
   16.0220   -1.0740    0.0000 C   0  0
   16.0900   -1.8960    0.0000 C   0  0
   15.4110   -2.3660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09373

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16046

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.7380   -1.7220    0.0000 C   0  0
   25.7380   -0.8970    0.0000 C   0  0  1  0  0  0
   25.0230   -0.4840    0.0000 C   0  0
   25.0230   -2.1340    0.0000 O   0  0
   24.3090   -0.8970    0.0000 O   0  0
   26.4520   -0.4840    0.0000 O   0  0
   25.0230   -2.9590    0.0000 P   0  0
   24.1980   -2.9590    0.0000 O   0  0
   25.8480   -2.9590    0.0000 O   0  0
   25.0230   -3.7840    0.0000 O   0  0
   24.3090   -4.1970    0.0000 C   0  0
   24.3090   -5.0220    0.0000 C   0  0
   23.5940   -5.4340    0.0000 N   0  0
   17.8790    5.2910    0.0000 C   0  0
   17.8790    4.4660    0.0000 C   0  0
   18.5930    4.0530    0.0000 C   0  0
   18.5930    3.2280    0.0000 C   0  0
   19.3080    2.8160    0.0000 C   0  0
   19.3080    1.9910    0.0000 C   0  0
   18.5930    1.5780    0.0000 C   0  0
   17.8790    1.9910    0.0000 C   0  0
   17.1640    1.5780    0.0000 C   0  0
   17.1640    0.7530    0.0000 C   0  0
   17.8790    0.3410    0.0000 C   0  0
   17.8790   -0.4840    0.0000 C   0  0
   18.5930   -0.8970    0.0000 C   0  0
   19.3080   -0.4840    0.0000 C   0  0
   20.0220   -0.8970    0.0000 C   0  0
   20.7360   -0.4840    0.0000 C   0  0
   21.4510   -0.8970    0.0000 C   0  0
   22.1650   -0.4840    0.0000 C   0  0
   22.8800   -0.8970    0.0000 C   0  0
   23.5940   -0.4840    0.0000 C   0  0
   23.5940    0.3410    0.0000 O   0  0
   30.0250    0.7530    0.0000 C   0  0
   29.3100    0.3410    0.0000 C   0  0
   28.5960    0.7530    0.0000 C   0  0
   28.5960    1.5780    0.0000 C   0  0
   29.3100    1.9910    0.0000 C   0  0
   29.3100    2.8160    0.0000 C   0  0
   30.0250    3.2280    0.0000 C   0  0
   30.7390    2.8160    0.0000 C   0  0
   31.4540    3.2280    0.0000 C   0  0
   32.1680    2.8160    0.0000 C   0  0
   32.1680    1.9910    0.0000 C   0  0
   32.8820    1.5780    0.0000 C   0  0
   32.8820    0.7530    0.0000 C   0  0
   32.1680    0.3410    0.0000 C   0  0
   32.1680   -0.4840    0.0000 C   0  0
   31.4540   -0.8970    0.0000 C   0  0
   30.7390   -0.4840    0.0000 C   0  0
   30.0250   -0.8970    0.0000 C   0  0
   29.3100   -0.4840    0.0000 C   0  0
   28.5960   -0.8970    0.0000 C   0  0
   27.8810   -0.4840    0.0000 C   0  0
   27.1670   -0.8970    0.0000 C   0  0
   27.1670   -1.7220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09374

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16047

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.6490   -3.5150    0.0000 C   0  0
   16.9030   -3.1620    0.0000 C   0  0  1  0  0  0
   16.2250   -3.6320    0.0000 C   0  0
   18.3270   -3.0450    0.0000 O   0  0
   15.4790   -3.2800    0.0000 O   0  0
   16.8360   -2.3400    0.0000 O   0  0
   19.0730   -3.3970    0.0000 P   0  0
   19.4260   -2.6510    0.0000 O   0  0
   18.7210   -4.1430    0.0000 O   0  0
   19.8190   -3.7500    0.0000 O   0  0
   20.4980   -3.2800    0.0000 C   0  0
   21.2430   -3.6320    0.0000 C   0  0
   21.9220   -3.1620    0.0000 N   0  0
   12.0210   -4.8070    0.0000 C   0  0
   11.3420   -5.2760    0.0000 C   0  0
   11.4100   -6.0990    0.0000 C   0  0
   10.7320   -6.5680    0.0000 C   0  0
   10.8000   -7.3910    0.0000 C   0  0
   10.1220   -7.8600    0.0000 C   0  0
    9.3760   -7.5080    0.0000 C   0  0
    9.3080   -6.6860    0.0000 C   0  0
    8.5620   -6.3340    0.0000 C   0  0
    8.4940   -5.5110    0.0000 C   0  0
    9.1720   -5.0420    0.0000 C   0  0
    9.1050   -4.2190    0.0000 C   0  0
    9.7830   -3.7500    0.0000 C   0  0
   10.5290   -4.1020    0.0000 C   0  0
   11.2070   -3.6320    0.0000 C   0  0
   11.9530   -3.9840    0.0000 C   0  0
   12.6310   -3.5150    0.0000 C   0  0
   13.3770   -3.8670    0.0000 C   0  0
   14.0550   -3.3970    0.0000 C   0  0
   14.8010   -3.7500    0.0000 C   0  0
   14.8690   -4.5720    0.0000 O   0  0
   11.3420    3.4160    0.0000 C   0  0
   12.0210    3.8850    0.0000 C   0  0
   11.9530    4.7080    0.0000 C   0  0
   12.6310    5.1770    0.0000 C   0  0
   13.3770    4.8250    0.0000 C   0  0
   14.0550    5.2950    0.0000 C   0  0
   14.8010    4.9420    0.0000 C   0  0
   14.8690    4.1200    0.0000 C   0  0
   15.6150    3.7680    0.0000 C   0  0
   15.6830    2.9460    0.0000 C   0  0
   15.0040    2.4760    0.0000 C   0  0
   15.0720    1.6540    0.0000 C   0  0
   14.3940    1.1840    0.0000 C   0  0
   13.6480    1.5360    0.0000 C   0  0
   12.9700    1.0660    0.0000 C   0  0
   13.0380    0.2440    0.0000 C   0  0
   13.7840   -0.1080    0.0000 C   0  0
   14.4620    0.3620    0.0000 C   0  0
   15.2080    0.0090    0.0000 C   0  0
   15.2760   -0.8130    0.0000 C   0  0
   16.0220   -1.1650    0.0000 C   0  0
   16.0900   -1.9880    0.0000 C   0  0
   15.4110   -2.4570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09375

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16048

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   26.4440   -7.0860    0.0000 C   0  0
   26.4440   -7.9110    0.0000 C   0  0  1  0  0  0
   25.7290   -8.3240    0.0000 C   0  0
   27.1580   -6.6740    0.0000 O   0  0
   25.0150   -7.9110    0.0000 O   0  0
   27.1580   -8.3240    0.0000 O   0  0
   27.1580   -5.8490    0.0000 P   0  0
   26.3330   -5.8490    0.0000 O   0  0
   27.9830   -5.8490    0.0000 O   0  0
   27.1580   -5.0240    0.0000 O   0  0
   27.8730   -4.6110    0.0000 C   0  0
   27.8730   -3.7860    0.0000 C   0  0
   28.5870   -3.3740    0.0000 N   0  0
   21.4420   -9.1490    0.0000 C   0  0
   20.7280   -9.5610    0.0000 C   0  0
   20.7280  -10.3860    0.0000 C   0  0
   20.0140  -10.7990    0.0000 C   0  0
   20.0140  -11.6240    0.0000 C   0  0
   19.2990  -12.0360    0.0000 C   0  0
   18.5850  -11.6240    0.0000 C   0  0
   18.5850  -10.7990    0.0000 C   0  0
   17.8700  -10.3860    0.0000 C   0  0
   17.8700   -9.5610    0.0000 C   0  0
   18.5850   -9.1490    0.0000 C   0  0
   18.5850   -8.3240    0.0000 C   0  0
   19.2990   -7.9110    0.0000 C   0  0
   20.0140   -8.3240    0.0000 C   0  0
   20.7280   -7.9110    0.0000 C   0  0
   21.4420   -8.3240    0.0000 C   0  0
   22.1570   -7.9110    0.0000 C   0  0
   22.8710   -8.3240    0.0000 C   0  0
   23.5860   -7.9110    0.0000 C   0  0
   24.3000   -8.3240    0.0000 C   0  0
   24.3000   -9.1490    0.0000 O   0  0
   44.3060   -8.3240    0.0000 C   0  0
   43.5910   -7.9110    0.0000 C   0  0
   42.8770   -8.3240    0.0000 C   0  0
   42.1620   -7.9110    0.0000 C   0  0
   41.4480   -8.3240    0.0000 C   0  0
   40.7330   -7.9110    0.0000 C   0  0
   40.0190   -8.3240    0.0000 C   0  0
   39.3040   -7.9110    0.0000 C   0  0
   38.5900   -8.3240    0.0000 C   0  0
   37.8750   -7.9110    0.0000 C   0  0
   37.1610   -8.3240    0.0000 C   0  0
   36.4460   -7.9110    0.0000 C   0  0
   35.7320   -8.3240    0.0000 C   0  0
   35.0170   -7.9110    0.0000 C   0  0
   34.3030   -8.3240    0.0000 C   0  0
   33.5880   -7.9110    0.0000 C   0  0
   32.8740   -8.3240    0.0000 C   0  0
   32.1600   -7.9110    0.0000 C   0  0
   31.4450   -8.3240    0.0000 C   0  0
   30.7310   -7.9110    0.0000 C   0  0
   30.0160   -8.3240    0.0000 C   0  0
   29.3020   -7.9110    0.0000 C   0  0
   28.5870   -8.3240    0.0000 C   0  0
   27.8730   -7.9110    0.0000 C   0  0
   27.8730   -7.0860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/24:0)

> <Source_Id>
HMDB09376

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16049

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   27.4060   -1.0580    0.0000 C   0  0
   27.4060   -0.2330    0.0000 C   0  0  1  0  0  0
   26.6910    0.1790    0.0000 C   0  0
   26.6910   -1.4710    0.0000 O   0  0
   25.9770   -0.2330    0.0000 O   0  0
   28.1200    0.1790    0.0000 O   0  0
   26.6910   -2.2960    0.0000 P   0  0
   25.8660   -2.2960    0.0000 O   0  0
   27.5160   -2.2960    0.0000 O   0  0
   26.6910   -3.1210    0.0000 O   0  0
   25.9770   -3.5330    0.0000 C   0  0
   25.9770   -4.3580    0.0000 C   0  0
   25.2620   -4.7710    0.0000 N   0  0
   19.5470    5.9540    0.0000 C   0  0
   19.5470    5.1290    0.0000 C   0  0
   20.2610    4.7170    0.0000 C   0  0
   20.2610    3.8920    0.0000 C   0  0
   20.9760    3.4790    0.0000 C   0  0
   20.9760    2.6540    0.0000 C   0  0
   20.2610    2.2420    0.0000 C   0  0
   19.5470    2.6540    0.0000 C   0  0
   18.8320    2.2420    0.0000 C   0  0
   18.8320    1.4170    0.0000 C   0  0
   19.5470    1.0040    0.0000 C   0  0
   19.5470    0.1790    0.0000 C   0  0
   20.2610   -0.2330    0.0000 C   0  0
   20.9760    0.1790    0.0000 C   0  0
   21.6900   -0.2330    0.0000 C   0  0
   22.4040    0.1790    0.0000 C   0  0
   23.1190   -0.2330    0.0000 C   0  0
   23.8330    0.1790    0.0000 C   0  0
   24.5480   -0.2330    0.0000 C   0  0
   25.2620    0.1790    0.0000 C   0  0
   25.2620    1.0040    0.0000 O   0  0
   44.5530    1.4170    0.0000 C   0  0
   43.8390    1.0040    0.0000 C   0  0
   43.1240    1.4170    0.0000 C   0  0
   42.4100    1.0040    0.0000 C   0  0
   41.6950    1.4170    0.0000 C   0  0
   40.9810    1.0040    0.0000 C   0  0
   40.2660    1.4170    0.0000 C   0  0
   39.5520    1.0040    0.0000 C   0  0
   39.5520    0.1790    0.0000 C   0  0
   38.8370   -0.2330    0.0000 C   0  0
   38.1230    0.1790    0.0000 C   0  0
   37.4080   -0.2330    0.0000 C   0  0
   36.6940    0.1790    0.0000 C   0  0
   35.9790   -0.2330    0.0000 C   0  0
   35.2650    0.1790    0.0000 C   0  0
   34.5500   -0.2330    0.0000 C   0  0
   33.8360    0.1790    0.0000 C   0  0
   33.1220   -0.2330    0.0000 C   0  0
   32.4070    0.1790    0.0000 C   0  0
   31.6930   -0.2330    0.0000 C   0  0
   30.9780    0.1790    0.0000 C   0  0
   30.2640   -0.2330    0.0000 C   0  0
   29.5490    0.1790    0.0000 C   0  0
   28.8350   -0.2330    0.0000 C   0  0
   28.8350   -1.0580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/24:1(15Z))

> <Source_Id>
HMDB09377

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16050

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.6430   -1.1700    0.0000 C   0  0
   16.8970   -0.8170    0.0000 C   0  0  1  0  0  0
   16.2190   -1.2870    0.0000 C   0  0
   18.3210   -0.7000    0.0000 O   0  0
   15.4730   -0.9340    0.0000 O   0  0
   16.8290    0.0050    0.0000 O   0  0
   19.0670   -1.0520    0.0000 P   0  0
   19.4200   -0.3060    0.0000 O   0  0
   18.7150   -1.7980    0.0000 O   0  0
   19.8130   -1.4040    0.0000 O   0  0
   20.4910   -0.9340    0.0000 C   0  0
   21.2370   -1.2870    0.0000 C   0  0
   21.9160   -0.8170    0.0000 N   0  0
   12.0150   -2.4620    0.0000 C   0  0
   11.3360   -2.9310    0.0000 C   0  0
   11.4040   -3.7540    0.0000 C   0  0
   10.7260   -4.2230    0.0000 C   0  0
   10.7940   -5.0460    0.0000 C   0  0
   10.1160   -5.5150    0.0000 C   0  0
    9.3700   -5.1630    0.0000 C   0  0
    9.3020   -4.3410    0.0000 C   0  0
    8.5560   -3.9880    0.0000 C   0  0
    8.4880   -3.1660    0.0000 C   0  0
    9.1660   -2.6960    0.0000 C   0  0
    9.0990   -1.8740    0.0000 C   0  0
    9.7770   -1.4040    0.0000 C   0  0
   10.5230   -1.7570    0.0000 C   0  0
   11.2010   -1.2870    0.0000 C   0  0
   11.9470   -1.6390    0.0000 C   0  0
   12.6250   -1.1700    0.0000 C   0  0
   13.3710   -1.5220    0.0000 C   0  0
   14.0490   -1.0520    0.0000 C   0  0
   14.7950   -1.4040    0.0000 C   0  0
   14.8630   -2.2270    0.0000 O   0  0
   16.0840    0.3580    0.0000 C   0  0
   16.0160    1.1800    0.0000 C   0  0
   16.6940    1.6500    0.0000 C   0  0
   17.4400    1.2970    0.0000 C   0  0
   18.1180    1.7670    0.0000 C   0  0
   18.8640    1.4150    0.0000 C   0  0
   19.5420    1.8840    0.0000 C   0  0
   20.2880    1.5320    0.0000 C   0  0
   20.9660    2.0020    0.0000 C   0  0
   21.7120    1.6500    0.0000 C   0  0
   22.3900    2.1190    0.0000 C   0  0
   23.1360    1.7670    0.0000 C   0  0
   23.8140    2.2370    0.0000 C   0  0
   24.5600    1.8840    0.0000 C   0  0
   25.2380    2.3540    0.0000 C   0  0
   25.9840    2.0020    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/dm16:0)

> <Source_Id>
HMDB09378

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16051

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.9390   -1.0640    0.0000 C   0  0
   16.1930   -0.7120    0.0000 C   0  0  1  0  0  0
   15.5150   -1.1820    0.0000 C   0  0
   17.6170   -0.5940    0.0000 O   0  0
   14.7690   -0.8290    0.0000 O   0  0
   16.1250    0.1100    0.0000 O   0  0
   18.3630   -0.9470    0.0000 P   0  0
   18.7160   -0.2010    0.0000 O   0  0
   18.0110   -1.6930    0.0000 O   0  0
   19.1090   -1.2990    0.0000 O   0  0
   19.7870   -0.8290    0.0000 C   0  0
   20.5330   -1.1820    0.0000 C   0  0
   21.2110   -0.7120    0.0000 N   0  0
   11.3100   -2.3560    0.0000 C   0  0
   10.6320   -2.8260    0.0000 C   0  0
   10.7000   -3.6480    0.0000 C   0  0
   10.0220   -4.1180    0.0000 C   0  0
   10.0900   -4.9400    0.0000 C   0  0
    9.4120   -5.4100    0.0000 C   0  0
    8.6660   -5.0580    0.0000 C   0  0
    8.5980   -4.2360    0.0000 C   0  0
    7.8520   -3.8830    0.0000 C   0  0
    7.7840   -3.0610    0.0000 C   0  0
    8.4620   -2.5910    0.0000 C   0  0
    8.3940   -1.7690    0.0000 C   0  0
    9.0730   -1.2990    0.0000 C   0  0
    9.8190   -1.6510    0.0000 C   0  0
   10.4970   -1.1820    0.0000 C   0  0
   11.2430   -1.5340    0.0000 C   0  0
   11.9210   -1.0640    0.0000 C   0  0
   12.6670   -1.4160    0.0000 C   0  0
   13.3450   -0.9470    0.0000 C   0  0
   14.0910   -1.2990    0.0000 C   0  0
   14.1590   -2.1210    0.0000 O   0  0
   15.3790    0.4630    0.0000 C   0  0
   15.3120    1.2850    0.0000 C   0  0
   15.9900    1.7550    0.0000 C   0  0
   16.7360    1.4020    0.0000 C   0  0
   17.4140    1.8720    0.0000 C   0  0
   18.1600    1.5200    0.0000 C   0  0
   18.8380    1.9900    0.0000 C   0  0
   19.5840    1.6370    0.0000 C   0  0
   20.2620    2.1070    0.0000 C   0  0
   21.0080    1.7550    0.0000 C   0  0
   21.6860    2.2250    0.0000 C   0  0
   22.4320    1.8720    0.0000 C   0  0
   23.1100    2.3420    0.0000 C   0  0
   23.8560    1.9900    0.0000 C   0  0
   24.5340    2.4600    0.0000 C   0  0
   25.2800    2.1070    0.0000 C   0  0
   25.9580    2.5770    0.0000 C   0  0
   26.7040    2.2250    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/dm18:0)

> <Source_Id>
HMDB09379

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16052

> <Molecular_Formula>
C43H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.4290   -2.3100    0.0000 C   0  0
   16.6840   -1.9580    0.0000 C   0  0  1  0  0  0
   16.0050   -2.4280    0.0000 C   0  0
   18.1080   -1.8400    0.0000 O   0  0
   15.2590   -2.0750    0.0000 O   0  0
   16.6160   -1.1360    0.0000 O   0  0
   18.8540   -2.1930    0.0000 P   0  0
   19.2060   -1.4470    0.0000 O   0  0
   18.5010   -2.9390    0.0000 O   0  0
   19.6000   -2.5450    0.0000 O   0  0
   20.2780   -2.0750    0.0000 C   0  0
   21.0240   -2.4280    0.0000 C   0  0
   21.7020   -1.9580    0.0000 N   0  0
   11.8010   -3.6020    0.0000 C   0  0
   11.1230   -4.0720    0.0000 C   0  0
   11.1900   -4.8940    0.0000 C   0  0
   10.5120   -5.3640    0.0000 C   0  0
   10.5800   -6.1860    0.0000 C   0  0
    9.9020   -6.6560    0.0000 C   0  0
    9.1560   -6.3040    0.0000 C   0  0
    9.0880   -5.4820    0.0000 C   0  0
    8.3420   -5.1290    0.0000 C   0  0
    8.2740   -4.3070    0.0000 C   0  0
    8.9530   -3.8370    0.0000 C   0  0
    8.8850   -3.0150    0.0000 C   0  0
    9.5630   -2.5450    0.0000 C   0  0
   10.3090   -2.8970    0.0000 C   0  0
   10.9870   -2.4280    0.0000 C   0  0
   11.7330   -2.7800    0.0000 C   0  0
   12.4110   -2.3100    0.0000 C   0  0
   13.1570   -2.6620    0.0000 C   0  0
   13.8350   -2.1930    0.0000 C   0  0
   14.5810   -2.5450    0.0000 C   0  0
   14.6490   -3.3670    0.0000 O   0  0
   15.8700   -0.7830    0.0000 C   0  0
   15.8020    0.0390    0.0000 C   0  0
   16.4800    0.5090    0.0000 C   0  0
   16.4120    1.3310    0.0000 C   0  0
   17.0900    1.8010    0.0000 C   0  0
   17.0230    2.6230    0.0000 C   0  0
   17.7010    3.0930    0.0000 C   0  0
   17.6330    3.9150    0.0000 C   0  0
   18.3110    4.3850    0.0000 C   0  0
   18.2430    5.2070    0.0000 C   0  0
   18.9210    5.6770    0.0000 C   0  0
   19.6670    5.3250    0.0000 C   0  0
   19.7350    4.5020    0.0000 C   0  0
   19.0570    4.0330    0.0000 C   0  0
   19.1250    3.2100    0.0000 C   0  0
   18.4470    2.7410    0.0000 C   0  0
   18.5140    1.9180    0.0000 C   0  0
   17.8360    1.4480    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/dm18:1(11Z))

> <Source_Id>
HMDB09380

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16053

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.7560   -2.0410    0.0000 C   0  0
   17.0100   -1.6880    0.0000 C   0  0  1  0  0  0
   16.3320   -2.1580    0.0000 C   0  0
   18.4340   -1.5710    0.0000 O   0  0
   15.5860   -1.8060    0.0000 O   0  0
   16.9430   -0.8660    0.0000 O   0  0
   19.1800   -1.9230    0.0000 P   0  0
   19.5330   -1.1770    0.0000 O   0  0
   18.8280   -2.6690    0.0000 O   0  0
   19.9260   -2.2760    0.0000 O   0  0
   20.6040   -1.8060    0.0000 C   0  0
   21.3500   -2.1580    0.0000 C   0  0
   22.0290   -1.6880    0.0000 N   0  0
   12.1280   -3.3330    0.0000 C   0  0
   11.4500   -3.8020    0.0000 C   0  0
   11.5170   -4.6250    0.0000 C   0  0
   10.8390   -5.0940    0.0000 C   0  0
   10.9070   -5.9170    0.0000 C   0  0
   10.2290   -6.3860    0.0000 C   0  0
    9.4830   -6.0340    0.0000 C   0  0
    9.4150   -5.2120    0.0000 C   0  0
    8.6690   -4.8600    0.0000 C   0  0
    8.6010   -4.0370    0.0000 C   0  0
    9.2800   -3.5680    0.0000 C   0  0
    9.2120   -2.7450    0.0000 C   0  0
    9.8900   -2.2760    0.0000 C   0  0
   10.6360   -2.6280    0.0000 C   0  0
   11.3140   -2.1580    0.0000 C   0  0
   12.0600   -2.5100    0.0000 C   0  0
   12.7380   -2.0410    0.0000 C   0  0
   13.4840   -2.3930    0.0000 C   0  0
   14.1620   -1.9230    0.0000 C   0  0
   14.9080   -2.2760    0.0000 C   0  0
   14.9760   -3.0980    0.0000 O   0  0
   16.1970   -0.5140    0.0000 C   0  0
   16.1290    0.3090    0.0000 C   0  0
   16.8070    0.7780    0.0000 C   0  0
   16.7390    1.6010    0.0000 C   0  0
   17.4170    2.0700    0.0000 C   0  0
   17.3490    2.8930    0.0000 C   0  0
   18.0280    3.3620    0.0000 C   0  0
   17.9600    4.1850    0.0000 C   0  0
   18.6380    4.6550    0.0000 C   0  0
   19.3840    4.3020    0.0000 C   0  0
   19.4520    3.4800    0.0000 C   0  0
   18.7740    3.0100    0.0000 C   0  0
   18.8410    2.1880    0.0000 C   0  0
   18.1630    1.7180    0.0000 C   0  0
   18.2310    0.8960    0.0000 C   0  0
   17.5530    0.4260    0.0000 C   0  0
   17.6210   -0.3960    0.0000 C   0  0
   18.3670   -0.7480    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:3(8Z,11Z,14Z)/dm18:1(9Z))

> <Source_Id>
HMDB09381

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:3(8Z,11Z,14Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16054

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   24.5120   -5.9430    0.0000 C   0  0
   24.5120   -6.7680    0.0000 C   0  0  1  0  0  0
   23.7980   -7.1810    0.0000 C   0  0
   25.2270   -5.5310    0.0000 O   0  0
   23.0830   -6.7680    0.0000 O   0  0
   25.2270   -7.1810    0.0000 O   0  0
   25.2270   -4.7060    0.0000 P   0  0
   24.4020   -4.7060    0.0000 O   0  0
   26.0520   -4.7060    0.0000 O   0  0
   25.2270   -3.8810    0.0000 O   0  0
   25.9410   -3.4680    0.0000 C   0  0
   25.9410   -2.6430    0.0000 C   0  0
   26.6560   -2.2310    0.0000 N   0  0
   25.9410  -11.7180    0.0000 C   0  0
   25.9410  -10.8930    0.0000 C   0  0
   25.2270  -10.4810    0.0000 C   0  0
   25.2270   -9.6560    0.0000 C   0  0
   24.5120   -9.2430    0.0000 C   0  0
   24.5120   -8.4180    0.0000 C   0  0
   23.7980   -8.0060    0.0000 C   0  0
   23.0830   -8.4180    0.0000 C   0  0
   23.0830   -9.2430    0.0000 C   0  0
   22.3690   -9.6560    0.0000 C   0  0
   21.6540   -9.2430    0.0000 C   0  0
   20.9400   -9.6560    0.0000 C   0  0
   20.2260   -9.2430    0.0000 C   0  0
   20.2260   -8.4180    0.0000 C   0  0
   19.5110   -8.0060    0.0000 C   0  0
   19.5110   -7.1810    0.0000 C   0  0
   20.2260   -6.7680    0.0000 C   0  0
   20.9400   -7.1810    0.0000 C   0  0
   21.6540   -6.7680    0.0000 C   0  0
   22.3690   -7.1810    0.0000 C   0  0
   22.3690   -8.0060    0.0000 O   0  0
   35.2290   -7.1810    0.0000 C   0  0
   34.5150   -6.7680    0.0000 C   0  0
   33.8000   -7.1810    0.0000 C   0  0
   33.0860   -6.7680    0.0000 C   0  0
   32.3710   -7.1810    0.0000 C   0  0
   31.6570   -6.7680    0.0000 C   0  0
   30.9420   -7.1810    0.0000 C   0  0
   30.2280   -6.7680    0.0000 C   0  0
   29.5140   -7.1810    0.0000 C   0  0
   28.7990   -6.7680    0.0000 C   0  0
   28.0850   -7.1810    0.0000 C   0  0
   27.3700   -6.7680    0.0000 C   0  0
   26.6560   -7.1810    0.0000 C   0  0
   25.9410   -6.7680    0.0000 C   0  0
   25.9410   -5.9430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/14:0)

> <Source_Id>
HMDB09382

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16055

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   22.6920   -4.4990    0.0000 C   0  0
   22.6920   -3.6740    0.0000 C   0  0  1  0  0  0
   21.9780   -3.2610    0.0000 C   0  0
   21.9780   -4.9110    0.0000 O   0  0
   21.2630   -3.6740    0.0000 O   0  0
   23.4070   -3.2610    0.0000 O   0  0
   21.9780   -5.7360    0.0000 P   0  0
   22.8030   -5.7360    0.0000 O   0  0
   21.1530   -5.7360    0.0000 O   0  0
   21.9780   -6.5610    0.0000 O   0  0
   21.2630   -6.9740    0.0000 C   0  0
   21.2630   -7.7990    0.0000 C   0  0
   20.5490   -8.2110    0.0000 N   0  0
   17.6910   -4.9110    0.0000 C   0  0
   18.4060   -4.4990    0.0000 C   0  0
   19.1200   -4.9110    0.0000 C   0  0
   19.1200   -5.7360    0.0000 C   0  0
   19.8340   -6.1490    0.0000 C   0  0
   19.8340   -6.9740    0.0000 C   0  0
   19.1200   -7.3860    0.0000 C   0  0
   18.4060   -6.9740    0.0000 C   0  0
   17.6910   -7.3860    0.0000 C   0  0
   16.9770   -6.9740    0.0000 C   0  0
   16.9770   -6.1490    0.0000 C   0  0
   16.2620   -5.7360    0.0000 C   0  0
   16.2620   -4.9110    0.0000 C   0  0
   16.9770   -4.4990    0.0000 C   0  0
   16.9770   -3.6740    0.0000 C   0  0
   17.6910   -3.2610    0.0000 C   0  0
   18.4060   -3.6740    0.0000 C   0  0
   19.1200   -3.2610    0.0000 C   0  0
   19.8340   -3.6740    0.0000 C   0  0
   20.5490   -3.2610    0.0000 C   0  0
   20.5490   -2.4360    0.0000 O   0  0
   29.1230   -0.7860    0.0000 C   0  0
   29.8370   -1.1990    0.0000 C   0  0
   29.8370   -2.0240    0.0000 C   0  0
   30.5520   -2.4360    0.0000 C   0  0
   30.5520   -3.2610    0.0000 C   0  0
   29.8370   -3.6740    0.0000 C   0  0
   29.1230   -3.2610    0.0000 C   0  0
   28.4080   -3.6740    0.0000 C   0  0
   27.6940   -3.2610    0.0000 C   0  0
   26.9790   -3.6740    0.0000 C   0  0
   26.2650   -3.2610    0.0000 C   0  0
   25.5500   -3.6740    0.0000 C   0  0
   24.8360   -3.2610    0.0000 C   0  0
   24.1210   -3.6740    0.0000 C   0  0
   24.1210   -4.4990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))

> <Source_Id>
HMDB09383

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16056

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.0050   -4.4080    0.0000 C   0  0
   23.0050   -3.5830    0.0000 C   0  0  1  0  0  0
   22.2910   -3.1710    0.0000 C   0  0
   22.2910   -4.8210    0.0000 O   0  0
   21.5760   -3.5830    0.0000 O   0  0
   23.7200   -3.1710    0.0000 O   0  0
   22.2910   -5.6460    0.0000 P   0  0
   23.1160   -5.6460    0.0000 O   0  0
   21.4660   -5.6460    0.0000 O   0  0
   22.2910   -6.4710    0.0000 O   0  0
   21.5760   -6.8830    0.0000 C   0  0
   21.5760   -7.7080    0.0000 C   0  0
   20.8620   -8.1210    0.0000 N   0  0
   18.0040   -4.8210    0.0000 C   0  0
   18.7180   -4.4080    0.0000 C   0  0
   19.4330   -4.8210    0.0000 C   0  0
   19.4330   -5.6460    0.0000 C   0  0
   20.1470   -6.0580    0.0000 C   0  0
   20.1470   -6.8830    0.0000 C   0  0
   19.4330   -7.2960    0.0000 C   0  0
   18.7180   -6.8830    0.0000 C   0  0
   18.0040   -7.2960    0.0000 C   0  0
   17.2900   -6.8830    0.0000 C   0  0
   17.2900   -6.0580    0.0000 C   0  0
   16.5750   -5.6460    0.0000 C   0  0
   16.5750   -4.8210    0.0000 C   0  0
   17.2900   -4.4080    0.0000 C   0  0
   17.2900   -3.5830    0.0000 C   0  0
   18.0040   -3.1710    0.0000 C   0  0
   18.7180   -3.5830    0.0000 C   0  0
   19.4330   -3.1710    0.0000 C   0  0
   20.1470   -3.5830    0.0000 C   0  0
   20.8620   -3.1710    0.0000 C   0  0
   20.8620   -2.3460    0.0000 O   0  0
   34.4370   -3.5830    0.0000 C   0  0
   33.7220   -3.1710    0.0000 C   0  0
   33.0080   -3.5830    0.0000 C   0  0
   32.2930   -3.1710    0.0000 C   0  0
   31.5790   -3.5830    0.0000 C   0  0
   30.8640   -3.1710    0.0000 C   0  0
   30.1500   -3.5830    0.0000 C   0  0
   29.4360   -3.1710    0.0000 C   0  0
   28.7210   -3.5830    0.0000 C   0  0
   28.0070   -3.1710    0.0000 C   0  0
   27.2920   -3.5830    0.0000 C   0  0
   26.5780   -3.1710    0.0000 C   0  0
   25.8630   -3.5830    0.0000 C   0  0
   25.1490   -3.1710    0.0000 C   0  0
   24.4340   -3.5830    0.0000 C   0  0
   24.4340   -4.4080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/15:0)

> <Source_Id>
HMDB09384

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16057

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.6140   -6.1750    0.0000 C   0  0
   24.6140   -7.0000    0.0000 C   0  0  1  0  0  0
   23.9000   -7.4120    0.0000 C   0  0
   25.3290   -5.7620    0.0000 O   0  0
   23.1860   -7.0000    0.0000 O   0  0
   25.3290   -7.4120    0.0000 O   0  0
   25.3290   -4.9370    0.0000 P   0  0
   24.5040   -4.9370    0.0000 O   0  0
   26.1540   -4.9370    0.0000 O   0  0
   25.3290   -4.1120    0.0000 O   0  0
   26.0430   -3.7000    0.0000 C   0  0
   26.0430   -2.8750    0.0000 C   0  0
   26.7580   -2.4620    0.0000 N   0  0
   26.0430  -11.9500    0.0000 C   0  0
   26.0430  -11.1250    0.0000 C   0  0
   25.3290  -10.7120    0.0000 C   0  0
   25.3290   -9.8870    0.0000 C   0  0
   24.6140   -9.4750    0.0000 C   0  0
   24.6140   -8.6500    0.0000 C   0  0
   23.9000   -8.2370    0.0000 C   0  0
   23.1860   -8.6500    0.0000 C   0  0
   23.1860   -9.4750    0.0000 C   0  0
   22.4710   -9.8870    0.0000 C   0  0
   21.7570   -9.4750    0.0000 C   0  0
   21.0420   -9.8870    0.0000 C   0  0
   20.3280   -9.4750    0.0000 C   0  0
   20.3280   -8.6500    0.0000 C   0  0
   19.6130   -8.2370    0.0000 C   0  0
   19.6130   -7.4120    0.0000 C   0  0
   20.3280   -7.0000    0.0000 C   0  0
   21.0420   -7.4120    0.0000 C   0  0
   21.7570   -7.0000    0.0000 C   0  0
   22.4710   -7.4120    0.0000 C   0  0
   22.4710   -8.2370    0.0000 O   0  0
   36.7600   -7.4120    0.0000 C   0  0
   36.0460   -7.0000    0.0000 C   0  0
   35.3320   -7.4120    0.0000 C   0  0
   34.6170   -7.0000    0.0000 C   0  0
   33.9030   -7.4120    0.0000 C   0  0
   33.1880   -7.0000    0.0000 C   0  0
   32.4740   -7.4120    0.0000 C   0  0
   31.7590   -7.0000    0.0000 C   0  0
   31.0450   -7.4120    0.0000 C   0  0
   30.3300   -7.0000    0.0000 C   0  0
   29.6160   -7.4120    0.0000 C   0  0
   28.9010   -7.0000    0.0000 C   0  0
   28.1870   -7.4120    0.0000 C   0  0
   27.4720   -7.0000    0.0000 C   0  0
   26.7580   -7.4120    0.0000 C   0  0
   26.0430   -7.0000    0.0000 C   0  0
   26.0430   -6.1750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB09385

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16058

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   22.5590   -4.2470    0.0000 C   0  0
   22.5590   -3.4220    0.0000 C   0  0  1  0  0  0
   21.8450   -3.0090    0.0000 C   0  0
   21.8450   -4.6590    0.0000 O   0  0
   21.1300   -3.4220    0.0000 O   0  0
   23.2740   -3.0090    0.0000 O   0  0
   21.8450   -5.4840    0.0000 P   0  0
   22.6700   -5.4840    0.0000 O   0  0
   21.0200   -5.4840    0.0000 O   0  0
   21.8450   -6.3090    0.0000 O   0  0
   21.1300   -6.7220    0.0000 C   0  0
   21.1300   -7.5470    0.0000 C   0  0
   20.4160   -7.9590    0.0000 N   0  0
   17.5580   -4.6590    0.0000 C   0  0
   18.2720   -4.2470    0.0000 C   0  0
   18.9870   -4.6590    0.0000 C   0  0
   18.9870   -5.4840    0.0000 C   0  0
   19.7020   -5.8970    0.0000 C   0  0
   19.7020   -6.7220    0.0000 C   0  0
   18.9870   -7.1340    0.0000 C   0  0
   18.2720   -6.7220    0.0000 C   0  0
   17.5580   -7.1340    0.0000 C   0  0
   16.8440   -6.7220    0.0000 C   0  0
   16.8440   -5.8970    0.0000 C   0  0
   16.1290   -5.4840    0.0000 C   0  0
   16.1290   -4.6590    0.0000 C   0  0
   16.8440   -4.2470    0.0000 C   0  0
   16.8440   -3.4220    0.0000 C   0  0
   17.5580   -3.0090    0.0000 C   0  0
   18.2720   -3.4220    0.0000 C   0  0
   18.9870   -3.0090    0.0000 C   0  0
   19.7020   -3.4220    0.0000 C   0  0
   20.4160   -3.0090    0.0000 C   0  0
   20.4160   -2.1840    0.0000 O   0  0
   28.2750    0.7030    0.0000 C   0  0
   28.9900    0.2910    0.0000 C   0  0
   28.9900   -0.5340    0.0000 C   0  0
   29.7040   -0.9470    0.0000 C   0  0
   29.7040   -1.7720    0.0000 C   0  0
   30.4190   -2.1840    0.0000 C   0  0
   30.4190   -3.0090    0.0000 C   0  0
   29.7040   -3.4220    0.0000 C   0  0
   28.9900   -3.0090    0.0000 C   0  0
   28.2750   -3.4220    0.0000 C   0  0
   27.5610   -3.0090    0.0000 C   0  0
   26.8460   -3.4220    0.0000 C   0  0
   26.1320   -3.0090    0.0000 C   0  0
   25.4170   -3.4220    0.0000 C   0  0
   24.7030   -3.0090    0.0000 C   0  0
   23.9880   -3.4220    0.0000 C   0  0
   23.9880   -4.2470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))

> <Source_Id>
HMDB09386

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16059

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.7020   -6.4160    0.0000 C   0  0
   24.7020   -7.2410    0.0000 C   0  0  1  0  0  0
   23.9880   -7.6530    0.0000 C   0  0
   25.4160   -6.0030    0.0000 O   0  0
   23.2730   -7.2410    0.0000 O   0  0
   25.4160   -7.6530    0.0000 O   0  0
   25.4160   -5.1780    0.0000 P   0  0
   24.5910   -5.1780    0.0000 O   0  0
   26.2410   -5.1780    0.0000 O   0  0
   25.4160   -4.3530    0.0000 O   0  0
   26.1310   -3.9410    0.0000 C   0  0
   26.1310   -3.1160    0.0000 C   0  0
   26.8450   -2.7030    0.0000 N   0  0
   26.1310  -12.1910    0.0000 C   0  0
   26.1310  -11.3660    0.0000 C   0  0
   25.4160  -10.9530    0.0000 C   0  0
   25.4160  -10.1280    0.0000 C   0  0
   24.7020   -9.7160    0.0000 C   0  0
   24.7020   -8.8910    0.0000 C   0  0
   23.9880   -8.4780    0.0000 C   0  0
   23.2730   -8.8910    0.0000 C   0  0
   23.2730   -9.7160    0.0000 C   0  0
   22.5580  -10.1280    0.0000 C   0  0
   21.8440   -9.7160    0.0000 C   0  0
   21.1300  -10.1280    0.0000 C   0  0
   20.4150   -9.7160    0.0000 C   0  0
   20.4150   -8.8910    0.0000 C   0  0
   19.7010   -8.4780    0.0000 C   0  0
   19.7010   -7.6530    0.0000 C   0  0
   20.4150   -7.2410    0.0000 C   0  0
   21.1300   -7.6530    0.0000 C   0  0
   21.8440   -7.2410    0.0000 C   0  0
   22.5580   -7.6530    0.0000 C   0  0
   22.5580   -8.4780    0.0000 O   0  0
   38.2770   -7.6530    0.0000 C   0  0
   37.5620   -7.2410    0.0000 C   0  0
   36.8480   -7.6530    0.0000 C   0  0
   36.1340   -7.2410    0.0000 C   0  0
   35.4190   -7.6530    0.0000 C   0  0
   34.7040   -7.2410    0.0000 C   0  0
   33.9900   -7.6530    0.0000 C   0  0
   33.2760   -7.2410    0.0000 C   0  0
   32.5610   -7.6530    0.0000 C   0  0
   31.8470   -7.2410    0.0000 C   0  0
   31.1320   -7.6530    0.0000 C   0  0
   30.4180   -7.2410    0.0000 C   0  0
   29.7030   -7.6530    0.0000 C   0  0
   28.9890   -7.2410    0.0000 C   0  0
   28.2740   -7.6530    0.0000 C   0  0
   27.5600   -7.2410    0.0000 C   0  0
   26.8450   -7.6530    0.0000 C   0  0
   26.1310   -7.2410    0.0000 C   0  0
   26.1310   -6.4160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB09387

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16060

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.6810   -4.0000    0.0000 C   0  0
   22.6810   -3.1760    0.0000 C   0  0  1  0  0  0
   21.9670   -2.7630    0.0000 C   0  0
   21.9670   -4.4130    0.0000 O   0  0
   21.2520   -3.1760    0.0000 O   0  0
   23.3960   -2.7630    0.0000 O   0  0
   21.9670   -5.2380    0.0000 P   0  0
   22.7920   -5.2380    0.0000 O   0  0
   21.1420   -5.2380    0.0000 O   0  0
   21.9670   -6.0630    0.0000 O   0  0
   21.2520   -6.4760    0.0000 C   0  0
   21.2520   -7.3000    0.0000 C   0  0
   20.5380   -7.7130    0.0000 N   0  0
   17.6800   -4.4130    0.0000 C   0  0
   18.3940   -4.0000    0.0000 C   0  0
   19.1090   -4.4130    0.0000 C   0  0
   19.1090   -5.2380    0.0000 C   0  0
   19.8230   -5.6500    0.0000 C   0  0
   19.8230   -6.4760    0.0000 C   0  0
   19.1090   -6.8880    0.0000 C   0  0
   18.3940   -6.4760    0.0000 C   0  0
   17.6800   -6.8880    0.0000 C   0  0
   16.9650   -6.4760    0.0000 C   0  0
   16.9650   -5.6500    0.0000 C   0  0
   16.2510   -5.2380    0.0000 C   0  0
   16.2510   -4.4130    0.0000 C   0  0
   16.9650   -4.0000    0.0000 C   0  0
   16.9650   -3.1760    0.0000 C   0  0
   17.6800   -2.7630    0.0000 C   0  0
   18.3940   -3.1760    0.0000 C   0  0
   19.1090   -2.7630    0.0000 C   0  0
   19.8230   -3.1760    0.0000 C   0  0
   20.5380   -2.7630    0.0000 C   0  0
   20.5380   -1.9380    0.0000 O   0  0
   29.8260    0.9500    0.0000 C   0  0
   30.5400    0.5370    0.0000 C   0  0
   30.5400   -0.2880    0.0000 C   0  0
   31.2550   -0.7000    0.0000 C   0  0
   31.2550   -1.5260    0.0000 C   0  0
   31.9690   -1.9380    0.0000 C   0  0
   31.9690   -2.7630    0.0000 C   0  0
   31.2550   -3.1760    0.0000 C   0  0
   30.5400   -2.7630    0.0000 C   0  0
   29.8260   -3.1760    0.0000 C   0  0
   29.1110   -2.7630    0.0000 C   0  0
   28.3970   -3.1760    0.0000 C   0  0
   27.6820   -2.7630    0.0000 C   0  0
   26.9680   -3.1760    0.0000 C   0  0
   26.2540   -2.7630    0.0000 C   0  0
   25.5390   -3.1760    0.0000 C   0  0
   24.8250   -2.7630    0.0000 C   0  0
   24.1100   -3.1760    0.0000 C   0  0
   24.1100   -4.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB09388

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16061

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.3380   -3.9870    0.0000 C   0  0
   22.3380   -3.1620    0.0000 C   0  0  1  0  0  0
   21.6230   -2.7500    0.0000 C   0  0
   21.6230   -4.4000    0.0000 O   0  0
   20.9080   -3.1620    0.0000 O   0  0
   23.0520   -2.7500    0.0000 O   0  0
   21.6230   -5.2250    0.0000 P   0  0
   22.4480   -5.2250    0.0000 O   0  0
   20.7980   -5.2250    0.0000 O   0  0
   21.6230   -6.0500    0.0000 O   0  0
   20.9080   -6.4620    0.0000 C   0  0
   20.9080   -7.2870    0.0000 C   0  0
   20.1940   -7.7000    0.0000 N   0  0
   17.3360   -4.4000    0.0000 C   0  0
   18.0510   -3.9870    0.0000 C   0  0
   18.7650   -4.4000    0.0000 C   0  0
   18.7650   -5.2250    0.0000 C   0  0
   19.4800   -5.6370    0.0000 C   0  0
   19.4800   -6.4620    0.0000 C   0  0
   18.7650   -6.8750    0.0000 C   0  0
   18.0510   -6.4620    0.0000 C   0  0
   17.3360   -6.8750    0.0000 C   0  0
   16.6220   -6.4620    0.0000 C   0  0
   16.6220   -5.6370    0.0000 C   0  0
   15.9070   -5.2250    0.0000 C   0  0
   15.9070   -4.4000    0.0000 C   0  0
   16.6220   -3.9870    0.0000 C   0  0
   16.6220   -3.1620    0.0000 C   0  0
   17.3360   -2.7500    0.0000 C   0  0
   18.0510   -3.1620    0.0000 C   0  0
   18.7650   -2.7500    0.0000 C   0  0
   19.4800   -3.1620    0.0000 C   0  0
   20.1940   -2.7500    0.0000 C   0  0
   20.1940   -1.9250    0.0000 O   0  0
   27.3390    2.2000    0.0000 C   0  0
   28.0530    1.7880    0.0000 C   0  0
   28.0530    0.9630    0.0000 C   0  0
   28.7680    0.5500    0.0000 C   0  0
   28.7680   -0.2750    0.0000 C   0  0
   29.4820   -0.6870    0.0000 C   0  0
   29.4820   -1.5120    0.0000 C   0  0
   30.1970   -1.9250    0.0000 C   0  0
   30.1970   -2.7500    0.0000 C   0  0
   29.4820   -3.1620    0.0000 C   0  0
   28.7680   -2.7500    0.0000 C   0  0
   28.0530   -3.1620    0.0000 C   0  0
   27.3390   -2.7500    0.0000 C   0  0
   26.6240   -3.1620    0.0000 C   0  0
   25.9100   -2.7500    0.0000 C   0  0
   25.1950   -3.1620    0.0000 C   0  0
   24.4810   -2.7500    0.0000 C   0  0
   23.7660   -3.1620    0.0000 C   0  0
   23.7660   -3.9870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB09389

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16062

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.4980   -4.0530    0.0000 C   0  0
   22.4980   -3.2280    0.0000 C   0  0  1  0  0  0
   21.7830   -2.8160    0.0000 C   0  0
   21.7830   -4.4660    0.0000 O   0  0
   21.0690   -3.2280    0.0000 O   0  0
   23.2120   -2.8160    0.0000 O   0  0
   21.7830   -5.2910    0.0000 P   0  0
   22.6080   -5.2910    0.0000 O   0  0
   20.9580   -5.2910    0.0000 O   0  0
   21.7830   -6.1160    0.0000 O   0  0
   21.0690   -6.5280    0.0000 C   0  0
   21.0690   -7.3530    0.0000 C   0  0
   20.3540   -7.7660    0.0000 N   0  0
   17.4970   -4.4660    0.0000 C   0  0
   18.2110   -4.0530    0.0000 C   0  0
   18.9260   -4.4660    0.0000 C   0  0
   18.9260   -5.2910    0.0000 C   0  0
   19.6400   -5.7030    0.0000 C   0  0
   19.6400   -6.5280    0.0000 C   0  0
   18.9260   -6.9410    0.0000 C   0  0
   18.2110   -6.5280    0.0000 C   0  0
   17.4970   -6.9410    0.0000 C   0  0
   16.7820   -6.5280    0.0000 C   0  0
   16.7820   -5.7030    0.0000 C   0  0
   16.0680   -5.2910    0.0000 C   0  0
   16.0680   -4.4660    0.0000 C   0  0
   16.7820   -4.0530    0.0000 C   0  0
   16.7820   -3.2280    0.0000 C   0  0
   17.4970   -2.8160    0.0000 C   0  0
   18.2110   -3.2280    0.0000 C   0  0
   18.9260   -2.8160    0.0000 C   0  0
   19.6400   -3.2280    0.0000 C   0  0
   20.3540   -2.8160    0.0000 C   0  0
   20.3540   -1.9910    0.0000 O   0  0
   27.4990   -0.3410    0.0000 C   0  0
   28.2140   -0.7530    0.0000 C   0  0
   28.9280   -0.3410    0.0000 C   0  0
   29.6430   -0.7530    0.0000 C   0  0
   30.3570   -0.3410    0.0000 C   0  0
   31.0720   -0.7530    0.0000 C   0  0
   31.0720   -1.5780    0.0000 C   0  0
   30.3570   -1.9910    0.0000 C   0  0
   30.3570   -2.8160    0.0000 C   0  0
   29.6430   -3.2280    0.0000 C   0  0
   28.9280   -2.8160    0.0000 C   0  0
   28.2140   -3.2280    0.0000 C   0  0
   27.4990   -2.8160    0.0000 C   0  0
   26.7850   -3.2280    0.0000 C   0  0
   26.0700   -2.8160    0.0000 C   0  0
   25.3560   -3.2280    0.0000 C   0  0
   24.6410   -2.8160    0.0000 C   0  0
   23.9270   -3.2280    0.0000 C   0  0
   23.9270   -4.0530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09390

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16063

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.0370   -5.4690    0.0000 C   0  0
   24.0370   -6.2940    0.0000 C   0  0  1  0  0  0
   23.3230   -6.7060    0.0000 C   0  0
   24.7520   -5.0560    0.0000 O   0  0
   22.6080   -6.2940    0.0000 O   0  0
   24.7520   -6.7060    0.0000 O   0  0
   24.7520   -4.2310    0.0000 P   0  0
   23.9270   -4.2310    0.0000 O   0  0
   25.5770   -4.2310    0.0000 O   0  0
   24.7520   -3.4060    0.0000 O   0  0
   25.4660   -2.9940    0.0000 C   0  0
   25.4660   -2.1690    0.0000 C   0  0
   26.1810   -1.7560    0.0000 N   0  0
   25.4660  -11.2440    0.0000 C   0  0
   25.4660  -10.4190    0.0000 C   0  0
   24.7520  -10.0060    0.0000 C   0  0
   24.7520   -9.1810    0.0000 C   0  0
   24.0370   -8.7690    0.0000 C   0  0
   24.0370   -7.9440    0.0000 C   0  0
   23.3230   -7.5310    0.0000 C   0  0
   22.6080   -7.9440    0.0000 C   0  0
   22.6080   -8.7690    0.0000 C   0  0
   21.8940   -9.1810    0.0000 C   0  0
   21.1800   -8.7690    0.0000 C   0  0
   20.4650   -9.1810    0.0000 C   0  0
   19.7500   -8.7690    0.0000 C   0  0
   19.7500   -7.9440    0.0000 C   0  0
   19.0360   -7.5310    0.0000 C   0  0
   19.0360   -6.7060    0.0000 C   0  0
   19.7500   -6.2940    0.0000 C   0  0
   20.4650   -6.7060    0.0000 C   0  0
   21.1800   -6.2940    0.0000 C   0  0
   21.8940   -6.7060    0.0000 C   0  0
   21.8940   -7.5310    0.0000 O   0  0
   26.8950   -5.4690    0.0000 C   0  0
   27.6100   -5.0560    0.0000 C   0  0
   27.6100   -4.2310    0.0000 C   0  0
   28.3240   -3.8190    0.0000 C   0  0
   28.3240   -2.9940    0.0000 C   0  0
   29.0390   -2.5810    0.0000 C   0  0
   29.7530   -2.9940    0.0000 C   0  0
   29.7530   -3.8190    0.0000 C   0  0
   30.4680   -4.2310    0.0000 C   0  0
   30.4680   -5.0560    0.0000 C   0  0
   29.7530   -5.4690    0.0000 C   0  0
   29.7530   -6.2940    0.0000 C   0  0
   29.0390   -6.7060    0.0000 C   0  0
   28.3240   -6.2940    0.0000 C   0  0
   27.6100   -6.7060    0.0000 C   0  0
   26.8950   -6.2940    0.0000 C   0  0
   26.1810   -6.7060    0.0000 C   0  0
   25.4660   -6.2940    0.0000 C   0  0
   25.4660   -5.4690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09391

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16064

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.4980   -3.9550    0.0000 C   0  0
   22.4980   -3.1300    0.0000 C   0  0  1  0  0  0
   21.7830   -2.7180    0.0000 C   0  0
   21.7830   -4.3680    0.0000 O   0  0
   21.0690   -3.1300    0.0000 O   0  0
   23.2120   -2.7180    0.0000 O   0  0
   21.7830   -5.1930    0.0000 P   0  0
   22.6080   -5.1930    0.0000 O   0  0
   20.9580   -5.1930    0.0000 O   0  0
   21.7830   -6.0180    0.0000 O   0  0
   21.0690   -6.4300    0.0000 C   0  0
   21.0690   -7.2550    0.0000 C   0  0
   20.3540   -7.6680    0.0000 N   0  0
   17.4970   -4.3680    0.0000 C   0  0
   18.2110   -3.9550    0.0000 C   0  0
   18.9260   -4.3680    0.0000 C   0  0
   18.9260   -5.1930    0.0000 C   0  0
   19.6400   -5.6050    0.0000 C   0  0
   19.6400   -6.4300    0.0000 C   0  0
   18.9260   -6.8430    0.0000 C   0  0
   18.2110   -6.4300    0.0000 C   0  0
   17.4970   -6.8430    0.0000 C   0  0
   16.7820   -6.4300    0.0000 C   0  0
   16.7820   -5.6050    0.0000 C   0  0
   16.0680   -5.1930    0.0000 C   0  0
   16.0680   -4.3680    0.0000 C   0  0
   16.7820   -3.9550    0.0000 C   0  0
   16.7820   -3.1300    0.0000 C   0  0
   17.4970   -2.7180    0.0000 C   0  0
   18.2110   -3.1300    0.0000 C   0  0
   18.9260   -2.7180    0.0000 C   0  0
   19.6400   -3.1300    0.0000 C   0  0
   20.3540   -2.7180    0.0000 C   0  0
   20.3540   -1.8930    0.0000 O   0  0
   28.2140    0.9950    0.0000 C   0  0
   28.9280    0.5820    0.0000 C   0  0
   29.6430    0.9950    0.0000 C   0  0
   30.3570    0.5820    0.0000 C   0  0
   30.3570   -0.2430    0.0000 C   0  0
   31.0720   -0.6550    0.0000 C   0  0
   31.0720   -1.4800    0.0000 C   0  0
   30.3570   -1.8930    0.0000 C   0  0
   30.3570   -2.7180    0.0000 C   0  0
   29.6430   -3.1300    0.0000 C   0  0
   28.9280   -2.7180    0.0000 C   0  0
   28.2140   -3.1300    0.0000 C   0  0
   27.4990   -2.7180    0.0000 C   0  0
   26.7850   -3.1300    0.0000 C   0  0
   26.0700   -2.7180    0.0000 C   0  0
   25.3560   -3.1300    0.0000 C   0  0
   24.6410   -2.7180    0.0000 C   0  0
   23.9270   -3.1300    0.0000 C   0  0
   23.9270   -3.9550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09392

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16065

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.0370   -5.3550    0.0000 C   0  0
   24.0370   -6.1800    0.0000 C   0  0  1  0  0  0
   23.3230   -6.5930    0.0000 C   0  0
   24.7520   -4.9430    0.0000 O   0  0
   22.6080   -6.1800    0.0000 O   0  0
   24.7520   -6.5930    0.0000 O   0  0
   24.7520   -4.1180    0.0000 P   0  0
   23.9270   -4.1180    0.0000 O   0  0
   25.5770   -4.1180    0.0000 O   0  0
   24.7520   -3.2930    0.0000 O   0  0
   25.4660   -2.8800    0.0000 C   0  0
   25.4660   -2.0550    0.0000 C   0  0
   26.1810   -1.6430    0.0000 N   0  0
   25.4660  -11.1300    0.0000 C   0  0
   25.4660  -10.3050    0.0000 C   0  0
   24.7520   -9.8930    0.0000 C   0  0
   24.7520   -9.0680    0.0000 C   0  0
   24.0370   -8.6550    0.0000 C   0  0
   24.0370   -7.8300    0.0000 C   0  0
   23.3230   -7.4180    0.0000 C   0  0
   22.6080   -7.8300    0.0000 C   0  0
   22.6080   -8.6550    0.0000 C   0  0
   21.8940   -9.0680    0.0000 C   0  0
   21.1800   -8.6550    0.0000 C   0  0
   20.4650   -9.0680    0.0000 C   0  0
   19.7500   -8.6550    0.0000 C   0  0
   19.7500   -7.8300    0.0000 C   0  0
   19.0360   -7.4180    0.0000 C   0  0
   19.0360   -6.5930    0.0000 C   0  0
   19.7500   -6.1800    0.0000 C   0  0
   20.4650   -6.5930    0.0000 C   0  0
   21.1800   -6.1800    0.0000 C   0  0
   21.8940   -6.5930    0.0000 C   0  0
   21.8940   -7.4180    0.0000 O   0  0
   26.1810   -4.1180    0.0000 C   0  0
   26.8950   -3.7050    0.0000 C   0  0
   26.8950   -2.8800    0.0000 C   0  0
   27.6100   -2.4680    0.0000 C   0  0
   28.3240   -2.8800    0.0000 C   0  0
   29.0390   -2.4680    0.0000 C   0  0
   29.7530   -2.8800    0.0000 C   0  0
   29.7530   -3.7050    0.0000 C   0  0
   30.4680   -4.1180    0.0000 C   0  0
   30.4680   -4.9430    0.0000 C   0  0
   29.7530   -5.3550    0.0000 C   0  0
   29.7530   -6.1800    0.0000 C   0  0
   29.0390   -6.5930    0.0000 C   0  0
   28.3240   -6.1800    0.0000 C   0  0
   27.6100   -6.5930    0.0000 C   0  0
   26.8950   -6.1800    0.0000 C   0  0
   26.1810   -6.5930    0.0000 C   0  0
   25.4660   -6.1800    0.0000 C   0  0
   25.4660   -5.3550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09393

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16066

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.7760   -6.6650    0.0000 C   0  0
   24.7760   -7.4900    0.0000 C   0  0  1  0  0  0
   24.0620   -7.9020    0.0000 C   0  0
   25.4910   -6.2520    0.0000 O   0  0
   23.3470   -7.4900    0.0000 O   0  0
   25.4910   -7.9020    0.0000 O   0  0
   25.4910   -5.4270    0.0000 P   0  0
   24.6660   -5.4270    0.0000 O   0  0
   26.3160   -5.4270    0.0000 O   0  0
   25.4910   -4.6020    0.0000 O   0  0
   26.2050   -4.1900    0.0000 C   0  0
   26.2050   -3.3650    0.0000 C   0  0
   26.9200   -2.9520    0.0000 N   0  0
   26.2050  -12.4400    0.0000 C   0  0
   26.2050  -11.6150    0.0000 C   0  0
   25.4910  -11.2020    0.0000 C   0  0
   25.4910  -10.3770    0.0000 C   0  0
   24.7760   -9.9650    0.0000 C   0  0
   24.7760   -9.1400    0.0000 C   0  0
   24.0620   -8.7270    0.0000 C   0  0
   23.3470   -9.1400    0.0000 C   0  0
   23.3470   -9.9650    0.0000 C   0  0
   22.6330  -10.3770    0.0000 C   0  0
   21.9180   -9.9650    0.0000 C   0  0
   21.2040  -10.3770    0.0000 C   0  0
   20.4900   -9.9650    0.0000 C   0  0
   20.4900   -9.1400    0.0000 C   0  0
   19.7750   -8.7270    0.0000 C   0  0
   19.7750   -7.9020    0.0000 C   0  0
   20.4900   -7.4900    0.0000 C   0  0
   21.2040   -7.9020    0.0000 C   0  0
   21.9180   -7.4900    0.0000 C   0  0
   22.6330   -7.9020    0.0000 C   0  0
   22.6330   -8.7270    0.0000 O   0  0
   39.7800   -7.9020    0.0000 C   0  0
   39.0660   -7.4900    0.0000 C   0  0
   38.3510   -7.9020    0.0000 C   0  0
   37.6370   -7.4900    0.0000 C   0  0
   36.9220   -7.9020    0.0000 C   0  0
   36.2080   -7.4900    0.0000 C   0  0
   35.4930   -7.9020    0.0000 C   0  0
   34.7790   -7.4900    0.0000 C   0  0
   34.0640   -7.9020    0.0000 C   0  0
   33.3500   -7.4900    0.0000 C   0  0
   32.6360   -7.9020    0.0000 C   0  0
   31.9210   -7.4900    0.0000 C   0  0
   31.2070   -7.9020    0.0000 C   0  0
   30.4920   -7.4900    0.0000 C   0  0
   29.7780   -7.9020    0.0000 C   0  0
   29.0630   -7.4900    0.0000 C   0  0
   28.3490   -7.9020    0.0000 C   0  0
   27.6340   -7.4900    0.0000 C   0  0
   26.9200   -7.9020    0.0000 C   0  0
   26.2050   -7.4900    0.0000 C   0  0
   26.2050   -6.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:0)

> <Source_Id>
HMDB09394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16067

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   22.4560   -3.7330    0.0000 C   0  0
   22.4560   -2.9080    0.0000 C   0  0  1  0  0  0
   21.7420   -2.4960    0.0000 C   0  0
   21.7420   -4.1460    0.0000 O   0  0
   21.0270   -2.9080    0.0000 O   0  0
   23.1700   -2.4960    0.0000 O   0  0
   21.7420   -4.9710    0.0000 P   0  0
   22.5670   -4.9710    0.0000 O   0  0
   20.9170   -4.9710    0.0000 O   0  0
   21.7420   -5.7960    0.0000 O   0  0
   21.0270   -6.2080    0.0000 C   0  0
   21.0270   -7.0330    0.0000 C   0  0
   20.3130   -7.4460    0.0000 N   0  0
   17.4550   -4.1460    0.0000 C   0  0
   18.1690   -3.7330    0.0000 C   0  0
   18.8840   -4.1460    0.0000 C   0  0
   18.8840   -4.9710    0.0000 C   0  0
   19.5980   -5.3830    0.0000 C   0  0
   19.5980   -6.2080    0.0000 C   0  0
   18.8840   -6.6210    0.0000 C   0  0
   18.1690   -6.2080    0.0000 C   0  0
   17.4550   -6.6210    0.0000 C   0  0
   16.7400   -6.2080    0.0000 C   0  0
   16.7400   -5.3830    0.0000 C   0  0
   16.0260   -4.9710    0.0000 C   0  0
   16.0260   -4.1460    0.0000 C   0  0
   16.7400   -3.7330    0.0000 C   0  0
   16.7400   -2.9080    0.0000 C   0  0
   17.4550   -2.4960    0.0000 C   0  0
   18.1690   -2.9080    0.0000 C   0  0
   18.8840   -2.4960    0.0000 C   0  0
   19.5980   -2.9080    0.0000 C   0  0
   20.3130   -2.4960    0.0000 C   0  0
   20.3130   -1.6710    0.0000 O   0  0
   28.8860    2.4540    0.0000 C   0  0
   29.6010    2.0420    0.0000 C   0  0
   29.6010    1.2170    0.0000 C   0  0
   30.3150    0.8040    0.0000 C   0  0
   30.3150   -0.0210    0.0000 C   0  0
   31.0300   -0.4330    0.0000 C   0  0
   31.0300   -1.2580    0.0000 C   0  0
   31.7440   -1.6710    0.0000 C   0  0
   31.7440   -2.4960    0.0000 C   0  0
   31.0300   -2.9080    0.0000 C   0  0
   30.3150   -2.4960    0.0000 C   0  0
   29.6010   -2.9080    0.0000 C   0  0
   28.8860   -2.4960    0.0000 C   0  0
   28.1720   -2.9080    0.0000 C   0  0
   27.4570   -2.4960    0.0000 C   0  0
   26.7430   -2.9080    0.0000 C   0  0
   26.0280   -2.4960    0.0000 C   0  0
   25.3140   -2.9080    0.0000 C   0  0
   24.6000   -2.4960    0.0000 C   0  0
   23.8850   -2.9080    0.0000 C   0  0
   23.8850   -3.7330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

> <Source_Id>
HMDB09395

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16068

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   22.6110   -3.7970    0.0000 C   0  0
   22.6110   -2.9720    0.0000 C   0  0  1  0  0  0
   21.8960   -2.5600    0.0000 C   0  0
   21.8960   -4.2100    0.0000 O   0  0
   21.1820   -2.9720    0.0000 O   0  0
   23.3250   -2.5600    0.0000 O   0  0
   21.8960   -5.0350    0.0000 P   0  0
   22.7210   -5.0350    0.0000 O   0  0
   21.0710   -5.0350    0.0000 O   0  0
   21.8960   -5.8600    0.0000 O   0  0
   21.1820   -6.2720    0.0000 C   0  0
   21.1820   -7.0970    0.0000 C   0  0
   20.4670   -7.5100    0.0000 N   0  0
   17.6090   -4.2100    0.0000 C   0  0
   18.3240   -3.7970    0.0000 C   0  0
   19.0380   -4.2100    0.0000 C   0  0
   19.0380   -5.0350    0.0000 C   0  0
   19.7530   -5.4470    0.0000 C   0  0
   19.7530   -6.2720    0.0000 C   0  0
   19.0380   -6.6850    0.0000 C   0  0
   18.3240   -6.2720    0.0000 C   0  0
   17.6090   -6.6850    0.0000 C   0  0
   16.8950   -6.2720    0.0000 C   0  0
   16.8950   -5.4470    0.0000 C   0  0
   16.1800   -5.0350    0.0000 C   0  0
   16.1800   -4.2100    0.0000 C   0  0
   16.8950   -3.7970    0.0000 C   0  0
   16.8950   -2.9720    0.0000 C   0  0
   17.6090   -2.5600    0.0000 C   0  0
   18.3240   -2.9720    0.0000 C   0  0
   19.0380   -2.5600    0.0000 C   0  0
   19.7530   -2.9720    0.0000 C   0  0
   20.4670   -2.5600    0.0000 C   0  0
   20.4670   -1.7350    0.0000 O   0  0
   29.0410   -0.0850    0.0000 C   0  0
   29.7550   -0.4970    0.0000 C   0  0
   30.4700   -0.0850    0.0000 C   0  0
   31.1840   -0.4970    0.0000 C   0  0
   31.8990   -0.0850    0.0000 C   0  0
   32.6130   -0.4970    0.0000 C   0  0
   32.6130   -1.3220    0.0000 C   0  0
   31.8990   -1.7350    0.0000 C   0  0
   31.8990   -2.5600    0.0000 C   0  0
   31.1840   -2.9720    0.0000 C   0  0
   30.4700   -2.5600    0.0000 C   0  0
   29.7550   -2.9720    0.0000 C   0  0
   29.0410   -2.5600    0.0000 C   0  0
   28.3260   -2.9720    0.0000 C   0  0
   27.6120   -2.5600    0.0000 C   0  0
   26.8980   -2.9720    0.0000 C   0  0
   26.1830   -2.5600    0.0000 C   0  0
   25.4690   -2.9720    0.0000 C   0  0
   24.7540   -2.5600    0.0000 C   0  0
   24.0400   -2.9720    0.0000 C   0  0
   24.0400   -3.7970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09396

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16069

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.9760   -3.7960    0.0000 C   0  0
   15.2250   -4.1390    0.0000 C   0  0  1  0  0  0
   14.5530   -3.6600    0.0000 C   0  0
   16.6470   -4.2760    0.0000 O   0  0
   13.8020   -4.0020    0.0000 O   0  0
   15.1460   -4.9600    0.0000 O   0  0
   17.3980   -3.9330    0.0000 P   0  0
   17.7400   -4.6840    0.0000 O   0  0
   17.0560   -3.1830    0.0000 O   0  0
   18.1490   -3.5910    0.0000 O   0  0
   18.8200   -4.0700    0.0000 C   0  0
   19.5710   -3.7280    0.0000 C   0  0
   20.2430   -4.2070    0.0000 N   0  0
   10.1280   -4.8910    0.0000 C   0  0
   10.8790   -4.5490    0.0000 C   0  0
   11.5500   -5.0280    0.0000 C   0  0
   11.4710   -5.8500    0.0000 C   0  0
   12.1430   -6.3280    0.0000 C   0  0
   12.0640   -7.1500    0.0000 C   0  0
   11.3130   -7.4920    0.0000 C   0  0
   10.6420   -7.0130    0.0000 C   0  0
    9.8910   -7.3550    0.0000 C   0  0
    9.2190   -6.8760    0.0000 C   0  0
    9.2980   -6.0550    0.0000 C   0  0
    8.6270   -5.5760    0.0000 C   0  0
    8.7060   -4.7540    0.0000 C   0  0
    9.4560   -4.4120    0.0000 C   0  0
    9.5350   -3.5910    0.0000 C   0  0
   10.2860   -3.2490    0.0000 C   0  0
   10.9580   -3.7280    0.0000 C   0  0
   11.7080   -3.3860    0.0000 C   0  0
   12.3800   -3.8650    0.0000 C   0  0
   13.1310   -3.5230    0.0000 C   0  0
   13.2100   -2.7020    0.0000 O   0  0
   21.1910   -9.2710    0.0000 C   0  0
   20.4400   -9.6130    0.0000 C   0  0
   19.7690   -9.1340    0.0000 C   0  0
   19.0180   -9.4760    0.0000 C   0  0
   18.3460   -8.9970    0.0000 C   0  0
   17.5960   -9.3400    0.0000 C   0  0
   16.9240   -8.8610    0.0000 C   0  0
   16.1730   -9.2030    0.0000 C   0  0
   16.0940  -10.0240    0.0000 C   0  0
   15.3430  -10.3660    0.0000 C   0  0
   14.6720   -9.8870    0.0000 C   0  0
   13.9210  -10.2290    0.0000 C   0  0
   13.2490   -9.7500    0.0000 C   0  0
   13.3280   -8.9290    0.0000 C   0  0
   12.6570   -8.4500    0.0000 C   0  0
   12.7360   -7.6290    0.0000 C   0  0
   13.4860   -7.2870    0.0000 C   0  0
   13.5660   -6.4650    0.0000 C   0  0
   14.3160   -6.1230    0.0000 C   0  0
   14.3950   -5.3020    0.0000 C   0  0
   13.7240   -4.8230    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09397

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16070

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.1360   -5.7520    0.0000 C   0  0
   24.1360   -6.5770    0.0000 C   0  0  1  0  0  0
   23.4210   -6.9890    0.0000 C   0  0
   24.8500   -5.3390    0.0000 O   0  0
   22.7060   -6.5770    0.0000 O   0  0
   24.8500   -6.9890    0.0000 O   0  0
   24.8500   -4.5140    0.0000 P   0  0
   24.0250   -4.5140    0.0000 O   0  0
   25.6750   -4.5140    0.0000 O   0  0
   24.8500   -3.6890    0.0000 O   0  0
   25.5640   -3.2770    0.0000 C   0  0
   25.5640   -2.4520    0.0000 C   0  0
   26.2790   -2.0390    0.0000 N   0  0
   25.5640  -11.5270    0.0000 C   0  0
   25.5640  -10.7020    0.0000 C   0  0
   24.8500  -10.2890    0.0000 C   0  0
   24.8500   -9.4640    0.0000 C   0  0
   24.1360   -9.0520    0.0000 C   0  0
   24.1360   -8.2270    0.0000 C   0  0
   23.4210   -7.8140    0.0000 C   0  0
   22.7060   -8.2270    0.0000 C   0  0
   22.7060   -9.0520    0.0000 C   0  0
   21.9920   -9.4640    0.0000 C   0  0
   21.2780   -9.0520    0.0000 C   0  0
   20.5630   -9.4640    0.0000 C   0  0
   19.8490   -9.0520    0.0000 C   0  0
   19.8490   -8.2270    0.0000 C   0  0
   19.1340   -7.8140    0.0000 C   0  0
   19.1340   -6.9890    0.0000 C   0  0
   19.8490   -6.5770    0.0000 C   0  0
   20.5630   -6.9890    0.0000 C   0  0
   21.2780   -6.5770    0.0000 C   0  0
   21.9920   -6.9890    0.0000 C   0  0
   21.9920   -7.8140    0.0000 O   0  0
   28.4220   -5.7520    0.0000 C   0  0
   29.1370   -5.3390    0.0000 C   0  0
   29.1370   -4.5140    0.0000 C   0  0
   29.8510   -4.1020    0.0000 C   0  0
   29.8510   -3.2770    0.0000 C   0  0
   30.5660   -2.8640    0.0000 C   0  0
   31.2800   -3.2770    0.0000 C   0  0
   31.2800   -4.1020    0.0000 C   0  0
   31.9950   -4.5140    0.0000 C   0  0
   31.9950   -5.3390    0.0000 C   0  0
   31.2800   -5.7520    0.0000 C   0  0
   31.2800   -6.5770    0.0000 C   0  0
   30.5660   -6.9890    0.0000 C   0  0
   29.8510   -6.5770    0.0000 C   0  0
   29.1370   -6.9890    0.0000 C   0  0
   28.4220   -6.5770    0.0000 C   0  0
   27.7080   -6.9890    0.0000 C   0  0
   26.9930   -6.5770    0.0000 C   0  0
   26.2790   -6.9890    0.0000 C   0  0
   25.5640   -6.5770    0.0000 C   0  0
   25.5640   -5.7520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09398

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16071

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.4180   -3.6690    0.0000 C   0  0
   15.6670   -4.0110    0.0000 C   0  0  1  0  0  0
   14.9950   -3.5320    0.0000 C   0  0
   17.0890   -4.1480    0.0000 O   0  0
   14.2440   -3.8740    0.0000 O   0  0
   15.5880   -4.8320    0.0000 O   0  0
   17.8400   -3.8060    0.0000 P   0  0
   18.1820   -4.5560    0.0000 O   0  0
   17.4980   -3.0550    0.0000 O   0  0
   18.5910   -3.4640    0.0000 O   0  0
   19.2620   -3.9430    0.0000 C   0  0
   20.0130   -3.6000    0.0000 C   0  0
   20.6850   -4.0800    0.0000 N   0  0
   10.5700   -4.7640    0.0000 C   0  0
   11.3210   -4.4220    0.0000 C   0  0
   11.9920   -4.9010    0.0000 C   0  0
   11.9130   -5.7220    0.0000 C   0  0
   12.5850   -6.2010    0.0000 C   0  0
   12.5060   -7.0220    0.0000 C   0  0
   11.7550   -7.3640    0.0000 C   0  0
   11.0840   -6.8850    0.0000 C   0  0
   10.3330   -7.2270    0.0000 C   0  0
    9.6610   -6.7480    0.0000 C   0  0
    9.7400   -5.9270    0.0000 C   0  0
    9.0690   -5.4480    0.0000 C   0  0
    9.1480   -4.6270    0.0000 C   0  0
    9.8980   -4.2850    0.0000 C   0  0
    9.9770   -3.4640    0.0000 C   0  0
   10.7280   -3.1210    0.0000 C   0  0
   11.4000   -3.6000    0.0000 C   0  0
   12.1500   -3.2580    0.0000 C   0  0
   12.8220   -3.7370    0.0000 C   0  0
   13.5730   -3.3950    0.0000 C   0  0
   13.6520   -2.5740    0.0000 O   0  0
   14.5210   -8.4590    0.0000 C   0  0
   14.6000   -7.6380    0.0000 C   0  0
   15.3510   -7.2960    0.0000 C   0  0
   16.0220   -7.7750    0.0000 C   0  0
   16.7730   -7.4330    0.0000 C   0  0
   17.4450   -7.9120    0.0000 C   0  0
   17.3660   -8.7330    0.0000 C   0  0
   16.6150   -9.0750    0.0000 C   0  0
   16.5360   -9.8960    0.0000 C   0  0
   15.7850  -10.2380    0.0000 C   0  0
   15.1140   -9.7600    0.0000 C   0  0
   14.3630  -10.1020    0.0000 C   0  0
   13.6910   -9.6230    0.0000 C   0  0
   13.7700   -8.8010    0.0000 C   0  0
   13.0990   -8.3220    0.0000 C   0  0
   13.1780   -7.5010    0.0000 C   0  0
   13.9280   -7.1590    0.0000 C   0  0
   14.0070   -6.3380    0.0000 C   0  0
   14.7580   -5.9960    0.0000 C   0  0
   14.8370   -5.1740    0.0000 C   0  0
   14.1660   -4.6950    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09399

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16072

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.1360   -5.6420    0.0000 C   0  0
   24.1360   -6.4670    0.0000 C   0  0  1  0  0  0
   23.4210   -6.8800    0.0000 C   0  0
   24.8500   -5.2300    0.0000 O   0  0
   22.7060   -6.4670    0.0000 O   0  0
   24.8500   -6.8800    0.0000 O   0  0
   24.8500   -4.4050    0.0000 P   0  0
   24.0250   -4.4050    0.0000 O   0  0
   25.6750   -4.4050    0.0000 O   0  0
   24.8500   -3.5800    0.0000 O   0  0
   25.5640   -3.1670    0.0000 C   0  0
   25.5640   -2.3420    0.0000 C   0  0
   26.2790   -1.9300    0.0000 N   0  0
   25.5640  -11.4170    0.0000 C   0  0
   25.5640  -10.5920    0.0000 C   0  0
   24.8500  -10.1800    0.0000 C   0  0
   24.8500   -9.3550    0.0000 C   0  0
   24.1360   -8.9420    0.0000 C   0  0
   24.1360   -8.1170    0.0000 C   0  0
   23.4210   -7.7050    0.0000 C   0  0
   22.7060   -8.1170    0.0000 C   0  0
   22.7060   -8.9420    0.0000 C   0  0
   21.9920   -9.3550    0.0000 C   0  0
   21.2780   -8.9420    0.0000 C   0  0
   20.5630   -9.3550    0.0000 C   0  0
   19.8490   -8.9420    0.0000 C   0  0
   19.8490   -8.1170    0.0000 C   0  0
   19.1340   -7.7050    0.0000 C   0  0
   19.1340   -6.8800    0.0000 C   0  0
   19.8490   -6.4670    0.0000 C   0  0
   20.5630   -6.8800    0.0000 C   0  0
   21.2780   -6.4670    0.0000 C   0  0
   21.9920   -6.8800    0.0000 C   0  0
   21.9920   -7.7050    0.0000 O   0  0
   27.7080   -4.4050    0.0000 C   0  0
   28.4220   -3.9920    0.0000 C   0  0
   28.4220   -3.1670    0.0000 C   0  0
   29.1370   -2.7550    0.0000 C   0  0
   29.8510   -3.1670    0.0000 C   0  0
   30.5660   -2.7550    0.0000 C   0  0
   31.2800   -3.1670    0.0000 C   0  0
   31.2800   -3.9920    0.0000 C   0  0
   31.9950   -4.4050    0.0000 C   0  0
   31.9950   -5.2300    0.0000 C   0  0
   31.2800   -5.6420    0.0000 C   0  0
   31.2800   -6.4670    0.0000 C   0  0
   30.5660   -6.8800    0.0000 C   0  0
   29.8510   -6.4670    0.0000 C   0  0
   29.1370   -6.8800    0.0000 C   0  0
   28.4220   -6.4670    0.0000 C   0  0
   27.7080   -6.8800    0.0000 C   0  0
   26.9930   -6.4670    0.0000 C   0  0
   26.2790   -6.8800    0.0000 C   0  0
   25.5640   -6.4670    0.0000 C   0  0
   25.5640   -5.6420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09400

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16073

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.4180   -3.7780    0.0000 C   0  0
   15.6670   -4.1200    0.0000 C   0  0  1  0  0  0
   14.9950   -3.6410    0.0000 C   0  0
   17.0890   -4.2570    0.0000 O   0  0
   14.2440   -3.9840    0.0000 O   0  0
   15.5880   -4.9420    0.0000 O   0  0
   17.8400   -3.9150    0.0000 P   0  0
   18.1820   -4.6660    0.0000 O   0  0
   17.4980   -3.1640    0.0000 O   0  0
   18.5910   -3.5730    0.0000 O   0  0
   19.2620   -4.0520    0.0000 C   0  0
   20.0130   -3.7100    0.0000 C   0  0
   20.6850   -4.1890    0.0000 N   0  0
   10.5700   -4.8730    0.0000 C   0  0
   11.3210   -4.5310    0.0000 C   0  0
   11.9920   -5.0100    0.0000 C   0  0
   11.9130   -5.8310    0.0000 C   0  0
   12.5850   -6.3100    0.0000 C   0  0
   12.5060   -7.1320    0.0000 C   0  0
   11.7550   -7.4740    0.0000 C   0  0
   11.0840   -6.9950    0.0000 C   0  0
   10.3330   -7.3370    0.0000 C   0  0
    9.6610   -6.8580    0.0000 C   0  0
    9.7400   -6.0370    0.0000 C   0  0
    9.0690   -5.5580    0.0000 C   0  0
    9.1480   -4.7360    0.0000 C   0  0
    9.8980   -4.3940    0.0000 C   0  0
    9.9770   -3.5730    0.0000 C   0  0
   10.7280   -3.2310    0.0000 C   0  0
   11.4000   -3.7100    0.0000 C   0  0
   12.1500   -3.3680    0.0000 C   0  0
   12.8220   -3.8470    0.0000 C   0  0
   13.5730   -3.5050    0.0000 C   0  0
   13.6520   -2.6830    0.0000 O   0  0
   15.3510   -7.4050    0.0000 C   0  0
   15.4300   -6.5840    0.0000 C   0  0
   16.1800   -6.2420    0.0000 C   0  0
   16.8520   -6.7210    0.0000 C   0  0
   16.7730   -7.5420    0.0000 C   0  0
   17.4450   -8.0210    0.0000 C   0  0
   17.3660   -8.8420    0.0000 C   0  0
   16.6150   -9.1850    0.0000 C   0  0
   16.5360  -10.0060    0.0000 C   0  0
   15.7850  -10.3480    0.0000 C   0  0
   15.1140   -9.8690    0.0000 C   0  0
   14.3630  -10.2110    0.0000 C   0  0
   13.6910   -9.7320    0.0000 C   0  0
   13.7700   -8.9110    0.0000 C   0  0
   13.0990   -8.4320    0.0000 C   0  0
   13.1780   -7.6110    0.0000 C   0  0
   13.9280   -7.2680    0.0000 C   0  0
   14.0070   -6.4470    0.0000 C   0  0
   14.7580   -6.1050    0.0000 C   0  0
   14.8370   -5.2840    0.0000 C   0  0
   14.1660   -4.8050    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09401

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16074

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.8390   -6.9210    0.0000 C   0  0
   24.8390   -7.7460    0.0000 C   0  0  1  0  0  0
   24.1240   -8.1590    0.0000 C   0  0
   25.5530   -6.5090    0.0000 O   0  0
   23.4100   -7.7460    0.0000 O   0  0
   25.5530   -8.1590    0.0000 O   0  0
   25.5530   -5.6840    0.0000 P   0  0
   24.7280   -5.6840    0.0000 O   0  0
   26.3780   -5.6840    0.0000 O   0  0
   25.5530   -4.8590    0.0000 O   0  0
   26.2680   -4.4460    0.0000 C   0  0
   26.2680   -3.6210    0.0000 C   0  0
   26.9820   -3.2090    0.0000 N   0  0
   26.2680  -12.6960    0.0000 C   0  0
   26.2680  -11.8710    0.0000 C   0  0
   25.5530  -11.4590    0.0000 C   0  0
   25.5530  -10.6340    0.0000 C   0  0
   24.8390  -10.2210    0.0000 C   0  0
   24.8390   -9.3960    0.0000 C   0  0
   24.1240   -8.9840    0.0000 C   0  0
   23.4100   -9.3960    0.0000 C   0  0
   23.4100  -10.2210    0.0000 C   0  0
   22.6960  -10.6340    0.0000 C   0  0
   21.9810  -10.2210    0.0000 C   0  0
   21.2670  -10.6340    0.0000 C   0  0
   20.5520  -10.2210    0.0000 C   0  0
   20.5520   -9.3960    0.0000 C   0  0
   19.8380   -8.9840    0.0000 C   0  0
   19.8380   -8.1590    0.0000 C   0  0
   20.5520   -7.7460    0.0000 C   0  0
   21.2670   -8.1590    0.0000 C   0  0
   21.9810   -7.7460    0.0000 C   0  0
   22.6960   -8.1590    0.0000 C   0  0
   22.6960   -8.9840    0.0000 O   0  0
   41.2720   -8.1590    0.0000 C   0  0
   40.5570   -7.7460    0.0000 C   0  0
   39.8430   -8.1590    0.0000 C   0  0
   39.1280   -7.7460    0.0000 C   0  0
   38.4140   -8.1590    0.0000 C   0  0
   37.6990   -7.7460    0.0000 C   0  0
   36.9850   -8.1590    0.0000 C   0  0
   36.2700   -7.7460    0.0000 C   0  0
   35.5560   -8.1590    0.0000 C   0  0
   34.8420   -7.7460    0.0000 C   0  0
   34.1270   -8.1590    0.0000 C   0  0
   33.4130   -7.7460    0.0000 C   0  0
   32.6980   -8.1590    0.0000 C   0  0
   31.9840   -7.7460    0.0000 C   0  0
   31.2690   -8.1590    0.0000 C   0  0
   30.5550   -7.7460    0.0000 C   0  0
   29.8400   -8.1590    0.0000 C   0  0
   29.1260   -7.7460    0.0000 C   0  0
   28.4110   -8.1590    0.0000 C   0  0
   27.6970   -7.7460    0.0000 C   0  0
   26.9820   -8.1590    0.0000 C   0  0
   26.2680   -7.7460    0.0000 C   0  0
   26.2680   -6.9210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:0)

> <Source_Id>
HMDB09402

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16075

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   22.5600   -3.4720    0.0000 C   0  0
   22.5600   -2.6470    0.0000 C   0  0  1  0  0  0
   21.8450   -2.2350    0.0000 C   0  0
   21.8450   -3.8850    0.0000 O   0  0
   21.1310   -2.6470    0.0000 O   0  0
   23.2740   -2.2350    0.0000 O   0  0
   21.8450   -4.7100    0.0000 P   0  0
   22.6700   -4.7100    0.0000 O   0  0
   21.0200   -4.7100    0.0000 O   0  0
   21.8450   -5.5350    0.0000 O   0  0
   21.1310   -5.9470    0.0000 C   0  0
   21.1310   -6.7720    0.0000 C   0  0
   20.4160   -7.1850    0.0000 N   0  0
   17.5580   -3.8850    0.0000 C   0  0
   18.2730   -3.4720    0.0000 C   0  0
   18.9880   -3.8850    0.0000 C   0  0
   18.9880   -4.7100    0.0000 C   0  0
   19.7020   -5.1220    0.0000 C   0  0
   19.7020   -5.9470    0.0000 C   0  0
   18.9880   -6.3600    0.0000 C   0  0
   18.2730   -5.9470    0.0000 C   0  0
   17.5580   -6.3600    0.0000 C   0  0
   16.8440   -5.9470    0.0000 C   0  0
   16.8440   -5.1220    0.0000 C   0  0
   16.1300   -4.7100    0.0000 C   0  0
   16.1300   -3.8850    0.0000 C   0  0
   16.8440   -3.4720    0.0000 C   0  0
   16.8440   -2.6470    0.0000 C   0  0
   17.5580   -2.2350    0.0000 C   0  0
   18.2730   -2.6470    0.0000 C   0  0
   18.9880   -2.2350    0.0000 C   0  0
   19.7020   -2.6470    0.0000 C   0  0
   20.4160   -2.2350    0.0000 C   0  0
   20.4160   -1.4100    0.0000 O   0  0
   30.4190    2.7150    0.0000 C   0  0
   31.1340    2.3030    0.0000 C   0  0
   31.1340    1.4780    0.0000 C   0  0
   31.8480    1.0650    0.0000 C   0  0
   31.8480    0.2400    0.0000 C   0  0
   32.5620   -0.1720    0.0000 C   0  0
   32.5620   -0.9970    0.0000 C   0  0
   33.2770   -1.4100    0.0000 C   0  0
   33.2770   -2.2350    0.0000 C   0  0
   32.5620   -2.6470    0.0000 C   0  0
   31.8480   -2.2350    0.0000 C   0  0
   31.1340   -2.6470    0.0000 C   0  0
   30.4190   -2.2350    0.0000 C   0  0
   29.7050   -2.6470    0.0000 C   0  0
   28.9900   -2.2350    0.0000 C   0  0
   28.2760   -2.6470    0.0000 C   0  0
   27.5610   -2.2350    0.0000 C   0  0
   26.8470   -2.6470    0.0000 C   0  0
   26.1320   -2.2350    0.0000 C   0  0
   25.4180   -2.6470    0.0000 C   0  0
   24.7030   -2.2350    0.0000 C   0  0
   23.9890   -2.6470    0.0000 C   0  0
   23.9890   -3.4720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:1(13Z))

> <Source_Id>
HMDB09403

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16076

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   22.7090   -3.5340    0.0000 C   0  0
   22.7090   -2.7090    0.0000 C   0  0  1  0  0  0
   21.9950   -2.2960    0.0000 C   0  0
   21.9950   -3.9460    0.0000 O   0  0
   21.2800   -2.7090    0.0000 O   0  0
   23.4240   -2.2960    0.0000 O   0  0
   21.9950   -4.7710    0.0000 P   0  0
   22.8200   -4.7710    0.0000 O   0  0
   21.1700   -4.7710    0.0000 O   0  0
   21.9950   -5.5960    0.0000 O   0  0
   21.2800   -6.0090    0.0000 C   0  0
   21.2800   -6.8340    0.0000 C   0  0
   20.5660   -7.2460    0.0000 N   0  0
   17.7080   -3.9460    0.0000 C   0  0
   18.4220   -3.5340    0.0000 C   0  0
   19.1370   -3.9460    0.0000 C   0  0
   19.1370   -4.7710    0.0000 C   0  0
   19.8510   -5.1840    0.0000 C   0  0
   19.8510   -6.0090    0.0000 C   0  0
   19.1370   -6.4210    0.0000 C   0  0
   18.4220   -6.0090    0.0000 C   0  0
   17.7080   -6.4210    0.0000 C   0  0
   16.9930   -6.0090    0.0000 C   0  0
   16.9930   -5.1840    0.0000 C   0  0
   16.2790   -4.7710    0.0000 C   0  0
   16.2790   -3.9460    0.0000 C   0  0
   16.9930   -3.5340    0.0000 C   0  0
   16.9930   -2.7090    0.0000 C   0  0
   17.7080   -2.2960    0.0000 C   0  0
   18.4220   -2.7090    0.0000 C   0  0
   19.1370   -2.2960    0.0000 C   0  0
   19.8510   -2.7090    0.0000 C   0  0
   20.5660   -2.2960    0.0000 C   0  0
   20.5660   -1.4710    0.0000 O   0  0
   30.5680    0.1790    0.0000 C   0  0
   31.2830   -0.2340    0.0000 C   0  0
   31.9970    0.1790    0.0000 C   0  0
   32.7120   -0.2340    0.0000 C   0  0
   33.4260    0.1790    0.0000 C   0  0
   34.1410   -0.2340    0.0000 C   0  0
   34.1410   -1.0590    0.0000 C   0  0
   33.4260   -1.4710    0.0000 C   0  0
   33.4260   -2.2960    0.0000 C   0  0
   32.7120   -2.7090    0.0000 C   0  0
   31.9970   -2.2960    0.0000 C   0  0
   31.2830   -2.7090    0.0000 C   0  0
   30.5680   -2.2960    0.0000 C   0  0
   29.8540   -2.7090    0.0000 C   0  0
   29.1390   -2.2960    0.0000 C   0  0
   28.4250   -2.7090    0.0000 C   0  0
   27.7100   -2.2960    0.0000 C   0  0
   26.9960   -2.7090    0.0000 C   0  0
   26.2820   -2.2960    0.0000 C   0  0
   25.5670   -2.7090    0.0000 C   0  0
   24.8530   -2.2960    0.0000 C   0  0
   24.1380   -2.7090    0.0000 C   0  0
   24.1380   -3.5340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09404

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16077

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.6850   -3.7870    0.0000 C   0  0
   21.6850   -2.9620    0.0000 C   0  0  1  0  0  0
   20.9710   -2.5500    0.0000 C   0  0
   20.9710   -4.2000    0.0000 O   0  0
   20.2560   -2.9620    0.0000 O   0  0
   22.4000   -2.5500    0.0000 O   0  0
   20.9710   -5.0250    0.0000 P   0  0
   21.7960   -5.0250    0.0000 O   0  0
   20.1460   -5.0250    0.0000 O   0  0
   20.9710   -5.8500    0.0000 O   0  0
   20.2560   -6.2620    0.0000 C   0  0
   20.2560   -7.0870    0.0000 C   0  0
   19.5420   -7.5000    0.0000 N   0  0
   16.6840   -4.2000    0.0000 C   0  0
   17.3980   -3.7870    0.0000 C   0  0
   18.1130   -4.2000    0.0000 C   0  0
   18.1130   -5.0250    0.0000 C   0  0
   18.8270   -5.4370    0.0000 C   0  0
   18.8270   -6.2620    0.0000 C   0  0
   18.1130   -6.6750    0.0000 C   0  0
   17.3980   -6.2620    0.0000 C   0  0
   16.6840   -6.6750    0.0000 C   0  0
   15.9690   -6.2620    0.0000 C   0  0
   15.9690   -5.4370    0.0000 C   0  0
   15.2550   -5.0250    0.0000 C   0  0
   15.2550   -4.2000    0.0000 C   0  0
   15.9690   -3.7870    0.0000 C   0  0
   15.9690   -2.9620    0.0000 C   0  0
   16.6840   -2.5500    0.0000 C   0  0
   17.3980   -2.9620    0.0000 C   0  0
   18.1130   -2.5500    0.0000 C   0  0
   18.8270   -2.9620    0.0000 C   0  0
   19.5420   -2.5500    0.0000 C   0  0
   19.5420   -1.7250    0.0000 O   0  0
   27.4010   -1.3120    0.0000 C   0  0
   26.6860   -1.7250    0.0000 C   0  0
   25.9720   -1.3120    0.0000 C   0  0
   25.9720   -0.4870    0.0000 C   0  0
   25.2570   -0.0750    0.0000 C   0  0
   25.2570    0.7500    0.0000 C   0  0
   25.9720    1.1630    0.0000 C   0  0
   26.6860    0.7500    0.0000 C   0  0
   27.4010    1.1630    0.0000 C   0  0
   28.1150    0.7500    0.0000 C   0  0
   28.1150   -0.0750    0.0000 C   0  0
   28.8300   -0.4870    0.0000 C   0  0
   28.8300   -1.3120    0.0000 C   0  0
   28.1150   -1.7250    0.0000 C   0  0
   28.1150   -2.5500    0.0000 C   0  0
   27.4010   -2.9620    0.0000 C   0  0
   26.6860   -2.5500    0.0000 C   0  0
   25.9720   -2.9620    0.0000 C   0  0
   25.2570   -2.5500    0.0000 C   0  0
   24.5430   -2.9620    0.0000 C   0  0
   23.8280   -2.5500    0.0000 C   0  0
   23.1140   -2.9620    0.0000 C   0  0
   23.1140   -3.7870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09405

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16078

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   14.9660   -3.7230    0.0000 C   0  0
   14.2150   -4.0650    0.0000 C   0  0  1  0  0  0
   13.5440   -3.5860    0.0000 C   0  0
   15.6380   -4.2020    0.0000 O   0  0
   12.7930   -3.9280    0.0000 O   0  0
   14.1360   -4.8870    0.0000 O   0  0
   16.3880   -3.8600    0.0000 P   0  0
   16.7300   -4.6110    0.0000 O   0  0
   16.0460   -3.1090    0.0000 O   0  0
   17.1390   -3.5180    0.0000 O   0  0
   17.8110   -3.9970    0.0000 C   0  0
   18.5610   -3.6550    0.0000 C   0  0
   19.2330   -4.1340    0.0000 N   0  0
    9.1180   -4.8180    0.0000 C   0  0
    9.8690   -4.4760    0.0000 C   0  0
   10.5410   -4.9550    0.0000 C   0  0
   10.4620   -5.7760    0.0000 C   0  0
   11.1330   -6.2550    0.0000 C   0  0
   11.0540   -7.0760    0.0000 C   0  0
   10.3040   -7.4190    0.0000 C   0  0
    9.6320   -6.9400    0.0000 C   0  0
    8.8810   -7.2820    0.0000 C   0  0
    8.2100   -6.8030    0.0000 C   0  0
    8.2890   -5.9820    0.0000 C   0  0
    7.6170   -5.5020    0.0000 C   0  0
    7.6960   -4.6810    0.0000 C   0  0
    8.4470   -4.3390    0.0000 C   0  0
    8.5260   -3.5180    0.0000 C   0  0
    9.2760   -3.1760    0.0000 C   0  0
    9.9480   -3.6550    0.0000 C   0  0
   10.6990   -3.3130    0.0000 C   0  0
   11.3700   -3.7920    0.0000 C   0  0
   12.1210   -3.4500    0.0000 C   0  0
   12.2000   -2.6280    0.0000 O   0  0
   17.9290  -10.2240    0.0000 C   0  0
   17.1780  -10.5670    0.0000 C   0  0
   17.0990  -11.3880    0.0000 C   0  0
   16.3490  -11.7300    0.0000 C   0  0
   16.2700  -12.5510    0.0000 C   0  0
   15.5190  -12.8930    0.0000 C   0  0
   14.8470  -12.4140    0.0000 C   0  0
   14.9260  -11.5930    0.0000 C   0  0
   14.2550  -11.1140    0.0000 C   0  0
   14.3340  -10.2930    0.0000 C   0  0
   15.0840   -9.9510    0.0000 C   0  0
   15.1630   -9.1300    0.0000 C   0  0
   15.9140   -8.7870    0.0000 C   0  0
   16.5860   -9.2660    0.0000 C   0  0
   17.3360   -8.9240    0.0000 C   0  0
   17.4160   -8.1030    0.0000 C   0  0
   16.7440   -7.6240    0.0000 C   0  0
   15.9930   -7.9660    0.0000 C   0  0
   15.3220   -7.4870    0.0000 C   0  0
   15.4000   -6.6660    0.0000 C   0  0
   14.7290   -6.1870    0.0000 C   0  0
   14.8080   -5.3660    0.0000 C   0  0
   15.5580   -5.0230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09406

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16079

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.6000   -3.8440    0.0000 C   0  0
   21.6000   -3.0190    0.0000 C   0  0  1  0  0  0
   20.8850   -2.6060    0.0000 C   0  0
   20.8850   -4.2560    0.0000 O   0  0
   20.1710   -3.0190    0.0000 O   0  0
   22.3140   -2.6060    0.0000 O   0  0
   20.8850   -5.0810    0.0000 P   0  0
   21.7100   -5.0810    0.0000 O   0  0
   20.0600   -5.0810    0.0000 O   0  0
   20.8850   -5.9060    0.0000 O   0  0
   20.1710   -6.3190    0.0000 C   0  0
   20.1710   -7.1440    0.0000 C   0  0
   19.4560   -7.5560    0.0000 N   0  0
   16.5980   -4.2560    0.0000 C   0  0
   17.3130   -3.8440    0.0000 C   0  0
   18.0270   -4.2560    0.0000 C   0  0
   18.0270   -5.0810    0.0000 C   0  0
   18.7420   -5.4940    0.0000 C   0  0
   18.7420   -6.3190    0.0000 C   0  0
   18.0270   -6.7310    0.0000 C   0  0
   17.3130   -6.3190    0.0000 C   0  0
   16.5980   -6.7310    0.0000 C   0  0
   15.8840   -6.3190    0.0000 C   0  0
   15.8840   -5.4940    0.0000 C   0  0
   15.1700   -5.0810    0.0000 C   0  0
   15.1700   -4.2560    0.0000 C   0  0
   15.8840   -3.8440    0.0000 C   0  0
   15.8840   -3.0190    0.0000 C   0  0
   16.5980   -2.6060    0.0000 C   0  0
   17.3130   -3.0190    0.0000 C   0  0
   18.0270   -2.6060    0.0000 C   0  0
   18.7420   -3.0190    0.0000 C   0  0
   19.4560   -2.6060    0.0000 C   0  0
   19.4560   -1.7810    0.0000 O   0  0
   25.8860   -1.3690    0.0000 C   0  0
   25.1720   -1.7810    0.0000 C   0  0
   24.4580   -1.3690    0.0000 C   0  0
   24.4580   -0.5440    0.0000 C   0  0
   25.1720   -0.1310    0.0000 C   0  0
   25.1720    0.6940    0.0000 C   0  0
   25.8860    1.1060    0.0000 C   0  0
   26.6010    0.6940    0.0000 C   0  0
   27.3160    1.1060    0.0000 C   0  0
   28.0300    0.6940    0.0000 C   0  0
   28.0300   -0.1310    0.0000 C   0  0
   28.7440   -0.5440    0.0000 C   0  0
   28.7440   -1.3690    0.0000 C   0  0
   28.0300   -1.7810    0.0000 C   0  0
   28.0300   -2.6060    0.0000 C   0  0
   27.3160   -3.0190    0.0000 C   0  0
   26.6010   -2.6060    0.0000 C   0  0
   25.8860   -3.0190    0.0000 C   0  0
   25.1720   -2.6060    0.0000 C   0  0
   24.4580   -3.0190    0.0000 C   0  0
   23.7430   -2.6060    0.0000 C   0  0
   23.0290   -3.0190    0.0000 C   0  0
   23.0290   -3.8440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09407

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16080

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   14.8800   -3.6670    0.0000 C   0  0
   14.1300   -4.0090    0.0000 C   0  0  1  0  0  0
   13.4580   -3.5300    0.0000 C   0  0
   15.5520   -4.1460    0.0000 O   0  0
   12.7070   -3.8720    0.0000 O   0  0
   14.0510   -4.8300    0.0000 O   0  0
   16.3030   -3.8040    0.0000 P   0  0
   16.6450   -4.5540    0.0000 O   0  0
   15.9610   -3.0530    0.0000 O   0  0
   17.0540   -3.4620    0.0000 O   0  0
   17.7250   -3.9400    0.0000 C   0  0
   18.4760   -3.5980    0.0000 C   0  0
   19.1480   -4.0770    0.0000 N   0  0
    9.0330   -4.7620    0.0000 C   0  0
    9.7840   -4.4200    0.0000 C   0  0
   10.4550   -4.8990    0.0000 C   0  0
   10.3760   -5.7200    0.0000 C   0  0
   11.0480   -6.1990    0.0000 C   0  0
   10.9690   -7.0200    0.0000 C   0  0
   10.2180   -7.3620    0.0000 C   0  0
    9.5470   -6.8830    0.0000 C   0  0
    8.7960   -7.2250    0.0000 C   0  0
    8.1240   -6.7460    0.0000 C   0  0
    8.2030   -5.9250    0.0000 C   0  0
    7.5320   -5.4460    0.0000 C   0  0
    7.6110   -4.6250    0.0000 C   0  0
    8.3610   -4.2830    0.0000 C   0  0
    8.4400   -3.4620    0.0000 C   0  0
    9.1910   -3.1190    0.0000 C   0  0
    9.8630   -3.5980    0.0000 C   0  0
   10.6130   -3.2560    0.0000 C   0  0
   11.2850   -3.7350    0.0000 C   0  0
   12.0360   -3.3930    0.0000 C   0  0
   12.1150   -2.5720    0.0000 O   0  0
   18.4360  -11.4680    0.0000 C   0  0
   17.6860  -11.8100    0.0000 C   0  0
   17.6070  -12.6320    0.0000 C   0  0
   16.8560  -12.9740    0.0000 C   0  0
   16.1840  -12.4950    0.0000 C   0  0
   15.4340  -12.8370    0.0000 C   0  0
   14.7620  -12.3580    0.0000 C   0  0
   14.8410  -11.5370    0.0000 C   0  0
   14.1690  -11.0580    0.0000 C   0  0
   14.2480  -10.2360    0.0000 C   0  0
   14.9990   -9.8940    0.0000 C   0  0
   15.0780   -9.0730    0.0000 C   0  0
   15.8290   -8.7310    0.0000 C   0  0
   16.5000   -9.2100    0.0000 C   0  0
   17.2510   -8.8680    0.0000 C   0  0
   17.3300   -8.0470    0.0000 C   0  0
   16.6580   -7.5680    0.0000 C   0  0
   15.9080   -7.9100    0.0000 C   0  0
   15.2360   -7.4310    0.0000 C   0  0
   15.3150   -6.6100    0.0000 C   0  0
   14.6440   -6.1300    0.0000 C   0  0
   14.7220   -5.3090    0.0000 C   0  0
   15.4730   -4.9670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09408

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16081

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   24.8910   -7.1850    0.0000 C   0  0
   24.8910   -8.0100    0.0000 C   0  0  1  0  0  0
   24.1770   -8.4220    0.0000 C   0  0
   25.6060   -6.7720    0.0000 O   0  0
   23.4620   -8.0100    0.0000 O   0  0
   25.6060   -8.4220    0.0000 O   0  0
   25.6060   -5.9470    0.0000 P   0  0
   24.7810   -5.9470    0.0000 O   0  0
   26.4310   -5.9470    0.0000 O   0  0
   25.6060   -5.1220    0.0000 O   0  0
   26.3200   -4.7100    0.0000 C   0  0
   26.3200   -3.8850    0.0000 C   0  0
   27.0340   -3.4720    0.0000 N   0  0
   26.3200  -12.9600    0.0000 C   0  0
   26.3200  -12.1350    0.0000 C   0  0
   25.6060  -11.7220    0.0000 C   0  0
   25.6060  -10.8970    0.0000 C   0  0
   24.8910  -10.4850    0.0000 C   0  0
   24.8910   -9.6600    0.0000 C   0  0
   24.1770   -9.2470    0.0000 C   0  0
   23.4620   -9.6600    0.0000 C   0  0
   23.4620  -10.4850    0.0000 C   0  0
   22.7480  -10.8970    0.0000 C   0  0
   22.0330  -10.4850    0.0000 C   0  0
   21.3190  -10.8970    0.0000 C   0  0
   20.6040  -10.4850    0.0000 C   0  0
   20.6040   -9.6600    0.0000 C   0  0
   19.8900   -9.2470    0.0000 C   0  0
   19.8900   -8.4220    0.0000 C   0  0
   20.6040   -8.0100    0.0000 C   0  0
   21.3190   -8.4220    0.0000 C   0  0
   22.0330   -8.0100    0.0000 C   0  0
   22.7480   -8.4220    0.0000 C   0  0
   22.7480   -9.2470    0.0000 O   0  0
   42.7530   -8.4220    0.0000 C   0  0
   42.0380   -8.0100    0.0000 C   0  0
   41.3240   -8.4220    0.0000 C   0  0
   40.6090   -8.0100    0.0000 C   0  0
   39.8950   -8.4220    0.0000 C   0  0
   39.1800   -8.0100    0.0000 C   0  0
   38.4660   -8.4220    0.0000 C   0  0
   37.7520   -8.0100    0.0000 C   0  0
   37.0370   -8.4220    0.0000 C   0  0
   36.3230   -8.0100    0.0000 C   0  0
   35.6080   -8.4220    0.0000 C   0  0
   34.8940   -8.0100    0.0000 C   0  0
   34.1790   -8.4220    0.0000 C   0  0
   33.4650   -8.0100    0.0000 C   0  0
   32.7500   -8.4220    0.0000 C   0  0
   32.0360   -8.0100    0.0000 C   0  0
   31.3210   -8.4220    0.0000 C   0  0
   30.6070   -8.0100    0.0000 C   0  0
   29.8920   -8.4220    0.0000 C   0  0
   29.1780   -8.0100    0.0000 C   0  0
   28.4630   -8.4220    0.0000 C   0  0
   27.7490   -8.0100    0.0000 C   0  0
   27.0340   -8.4220    0.0000 C   0  0
   26.3200   -8.0100    0.0000 C   0  0
   26.3200   -7.1850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/24:0)

> <Source_Id>
HMDB09409

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16082

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   22.6500   -3.2050    0.0000 C   0  0
   22.6500   -2.3800    0.0000 C   0  0  1  0  0  0
   21.9360   -1.9670    0.0000 C   0  0
   21.9360   -3.6170    0.0000 O   0  0
   21.2210   -2.3800    0.0000 O   0  0
   23.3650   -1.9670    0.0000 O   0  0
   21.9360   -4.4420    0.0000 P   0  0
   22.7610   -4.4420    0.0000 O   0  0
   21.1110   -4.4420    0.0000 O   0  0
   21.9360   -5.2670    0.0000 O   0  0
   21.2210   -5.6800    0.0000 C   0  0
   21.2210   -6.5050    0.0000 C   0  0
   20.5070   -6.9170    0.0000 N   0  0
   17.6490   -3.6170    0.0000 C   0  0
   18.3640   -3.2050    0.0000 C   0  0
   19.0780   -3.6170    0.0000 C   0  0
   19.0780   -4.4420    0.0000 C   0  0
   19.7920   -4.8550    0.0000 C   0  0
   19.7920   -5.6800    0.0000 C   0  0
   19.0780   -6.0920    0.0000 C   0  0
   18.3640   -5.6800    0.0000 C   0  0
   17.6490   -6.0920    0.0000 C   0  0
   16.9350   -5.6800    0.0000 C   0  0
   16.9350   -4.8550    0.0000 C   0  0
   16.2200   -4.4420    0.0000 C   0  0
   16.2200   -3.6170    0.0000 C   0  0
   16.9350   -3.2050    0.0000 C   0  0
   16.9350   -2.3800    0.0000 C   0  0
   17.6490   -1.9670    0.0000 C   0  0
   18.3640   -2.3800    0.0000 C   0  0
   19.0780   -1.9670    0.0000 C   0  0
   19.7920   -2.3800    0.0000 C   0  0
   20.5070   -1.9670    0.0000 C   0  0
   20.5070   -1.1420    0.0000 O   0  0
   31.9380    2.9830    0.0000 C   0  0
   32.6530    2.5700    0.0000 C   0  0
   32.6530    1.7450    0.0000 C   0  0
   33.3670    1.3330    0.0000 C   0  0
   33.3670    0.5080    0.0000 C   0  0
   34.0820    0.0950    0.0000 C   0  0
   34.0820   -0.7300    0.0000 C   0  0
   34.7960   -1.1420    0.0000 C   0  0
   34.7960   -1.9670    0.0000 C   0  0
   34.0820   -2.3800    0.0000 C   0  0
   33.3670   -1.9670    0.0000 C   0  0
   32.6530   -2.3800    0.0000 C   0  0
   31.9380   -1.9670    0.0000 C   0  0
   31.2240   -2.3800    0.0000 C   0  0
   30.5100   -1.9670    0.0000 C   0  0
   29.7950   -2.3800    0.0000 C   0  0
   29.0810   -1.9670    0.0000 C   0  0
   28.3660   -2.3800    0.0000 C   0  0
   27.6520   -1.9670    0.0000 C   0  0
   26.9370   -2.3800    0.0000 C   0  0
   26.2230   -1.9670    0.0000 C   0  0
   25.5080   -2.3800    0.0000 C   0  0
   24.7940   -1.9670    0.0000 C   0  0
   24.0790   -2.3800    0.0000 C   0  0
   24.0790   -3.2050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/24:1(15Z))

> <Source_Id>
HMDB09410

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16083

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.6820  -10.1740    0.0000 C   0  0
   17.3960   -9.7620    0.0000 C   0  0  1  0  0  0
   18.1110  -10.1740    0.0000 C   0  0
   15.9670   -9.7620    0.0000 O   0  0
   18.8250   -9.7620    0.0000 O   0  0
   17.3960   -8.9370    0.0000 O   0  0
   15.2530  -10.1740    0.0000 P   0  0
   14.8400   -9.4600    0.0000 O   0  0
   15.6660  -10.8890    0.0000 O   0  0
   14.5380  -10.5870    0.0000 O   0  0
   13.8240  -10.1740    0.0000 C   0  0
   13.1100  -10.5870    0.0000 C   0  0
   12.3950  -10.1740    0.0000 N   0  0
   27.3990   -9.7620    0.0000 C   0  0
   26.6840  -10.1740    0.0000 C   0  0
   26.6840  -10.9990    0.0000 C   0  0
   25.9700  -11.4120    0.0000 C   0  0
   25.9700  -12.2370    0.0000 C   0  0
   25.2560  -12.6490    0.0000 C   0  0
   24.5410  -12.2370    0.0000 C   0  0
   24.5410  -11.4120    0.0000 C   0  0
   23.8270  -10.9990    0.0000 C   0  0
   23.8270  -10.1740    0.0000 C   0  0
   24.5410   -9.7620    0.0000 C   0  0
   24.5410   -8.9370    0.0000 C   0  0
   23.8270   -8.5240    0.0000 C   0  0
   23.1120   -8.9370    0.0000 C   0  0
   23.1120   -9.7620    0.0000 C   0  0
   22.3980  -10.1740    0.0000 C   0  0
   21.6830   -9.7620    0.0000 C   0  0
   20.9690  -10.1740    0.0000 C   0  0
   20.2540   -9.7620    0.0000 C   0  0
   19.5400  -10.1740    0.0000 C   0  0
   19.5400  -10.9990    0.0000 O   0  0
   16.6820   -8.5240    0.0000 C   0  0
   16.6820   -7.6990    0.0000 C   0  0
   17.3960   -7.2870    0.0000 C   0  0
   18.1110   -7.6990    0.0000 C   0  0
   18.8250   -7.2870    0.0000 C   0  0
   19.5400   -7.6990    0.0000 C   0  0
   20.2540   -7.2870    0.0000 C   0  0
   20.9690   -7.6990    0.0000 C   0  0
   21.6830   -7.2870    0.0000 C   0  0
   22.3980   -7.6990    0.0000 C   0  0
   23.1120   -7.2870    0.0000 C   0  0
   23.8270   -7.6990    0.0000 C   0  0
   24.5410   -7.2870    0.0000 C   0  0
   25.2560   -7.6990    0.0000 C   0  0
   25.9700   -7.2870    0.0000 C   0  0
   26.6840   -7.6990    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/dm16:0)

> <Source_Id>
HMDB09411

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16084

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.6470  -10.2740    0.0000 C   0  0
   17.3610   -9.8610    0.0000 C   0  0  1  0  0  0
   18.0760  -10.2740    0.0000 C   0  0
   15.9320   -9.8610    0.0000 O   0  0
   18.7900   -9.8610    0.0000 O   0  0
   17.3610   -9.0360    0.0000 O   0  0
   15.2180  -10.2740    0.0000 P   0  0
   14.8050   -9.5590    0.0000 O   0  0
   15.6300  -10.9880    0.0000 O   0  0
   14.5040  -10.6860    0.0000 O   0  0
   13.7890  -10.2740    0.0000 C   0  0
   13.0740  -10.6860    0.0000 C   0  0
   12.3600  -10.2740    0.0000 N   0  0
   27.3640   -9.8610    0.0000 C   0  0
   26.6500  -10.2740    0.0000 C   0  0
   26.6500  -11.0990    0.0000 C   0  0
   25.9350  -11.5110    0.0000 C   0  0
   25.9350  -12.3360    0.0000 C   0  0
   25.2200  -12.7490    0.0000 C   0  0
   24.5060  -12.3360    0.0000 C   0  0
   24.5060  -11.5110    0.0000 C   0  0
   23.7920  -11.0990    0.0000 C   0  0
   23.7920  -10.2740    0.0000 C   0  0
   24.5060   -9.8610    0.0000 C   0  0
   24.5060   -9.0360    0.0000 C   0  0
   23.7920   -8.6240    0.0000 C   0  0
   23.0770   -9.0360    0.0000 C   0  0
   23.0770   -9.8610    0.0000 C   0  0
   22.3630  -10.2740    0.0000 C   0  0
   21.6480   -9.8610    0.0000 C   0  0
   20.9340  -10.2740    0.0000 C   0  0
   20.2190   -9.8610    0.0000 C   0  0
   19.5050  -10.2740    0.0000 C   0  0
   19.5050  -11.0990    0.0000 O   0  0
   16.6470   -8.6240    0.0000 C   0  0
   16.6470   -7.7990    0.0000 C   0  0
   17.3610   -7.3860    0.0000 C   0  0
   18.0760   -7.7990    0.0000 C   0  0
   18.7900   -7.3860    0.0000 C   0  0
   19.5050   -7.7990    0.0000 C   0  0
   20.2190   -7.3860    0.0000 C   0  0
   20.9340   -7.7990    0.0000 C   0  0
   21.6480   -7.3860    0.0000 C   0  0
   22.3630   -7.7990    0.0000 C   0  0
   23.0770   -7.3860    0.0000 C   0  0
   23.7920   -7.7990    0.0000 C   0  0
   24.5060   -7.3860    0.0000 C   0  0
   25.2200   -7.7990    0.0000 C   0  0
   25.9350   -7.3860    0.0000 C   0  0
   26.6500   -7.7990    0.0000 C   0  0
   27.3640   -7.3860    0.0000 C   0  0
   28.0780   -7.7990    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/dm18:0)

> <Source_Id>
HMDB09412

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16085

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.1220   -4.5620    0.0000 C   0  0
   15.3710   -4.9040    0.0000 C   0  0  1  0  0  0
   14.6990   -4.4250    0.0000 C   0  0
   16.7930   -5.0410    0.0000 O   0  0
   13.9480   -4.7680    0.0000 O   0  0
   15.2920   -5.7260    0.0000 O   0  0
   17.5440   -4.6990    0.0000 P   0  0
   17.8860   -5.4500    0.0000 O   0  0
   17.2020   -3.9480    0.0000 O   0  0
   18.2950   -4.3570    0.0000 O   0  0
   18.9660   -4.8360    0.0000 C   0  0
   19.7170   -4.4940    0.0000 C   0  0
   20.3890   -4.9730    0.0000 N   0  0
   10.2740   -5.6570    0.0000 C   0  0
   11.0250   -5.3150    0.0000 C   0  0
   11.6960   -5.7940    0.0000 C   0  0
   11.6170   -6.6150    0.0000 C   0  0
   12.2890   -7.0940    0.0000 C   0  0
   12.2100   -7.9150    0.0000 C   0  0
   11.4590   -8.2580    0.0000 C   0  0
   10.7880   -7.7790    0.0000 C   0  0
   10.0370   -8.1210    0.0000 C   0  0
    9.3650   -7.6420    0.0000 C   0  0
    9.4440   -6.8200    0.0000 C   0  0
    8.7730   -6.3420    0.0000 C   0  0
    8.8520   -5.5200    0.0000 C   0  0
    9.6020   -5.1780    0.0000 C   0  0
    9.6810   -4.3570    0.0000 C   0  0
   10.4320   -4.0150    0.0000 C   0  0
   11.1040   -4.4940    0.0000 C   0  0
   11.8540   -4.1520    0.0000 C   0  0
   12.5260   -4.6310    0.0000 C   0  0
   13.2770   -4.2880    0.0000 C   0  0
   13.3560   -3.4670    0.0000 O   0  0
   14.5410   -6.0680    0.0000 C   0  0
   14.4620   -6.8890    0.0000 C   0  0
   15.1340   -7.3680    0.0000 C   0  0
   15.8840   -7.0260    0.0000 C   0  0
   16.5560   -7.5050    0.0000 C   0  0
   17.3070   -7.1630    0.0000 C   0  0
   17.9790   -7.6420    0.0000 C   0  0
   18.7290   -7.3000    0.0000 C   0  0
   19.4010   -7.7790    0.0000 C   0  0
   20.1520   -7.4360    0.0000 C   0  0
   20.8230   -7.9150    0.0000 C   0  0
   20.7440   -8.7370    0.0000 C   0  0
   19.9940   -9.0790    0.0000 C   0  0
   19.3220   -8.6000    0.0000 C   0  0
   18.5710   -8.9420    0.0000 C   0  0
   17.9000   -8.4630    0.0000 C   0  0
   17.1490   -8.8050    0.0000 C   0  0
   16.4770   -8.3260    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/dm18:1(11Z))

> <Source_Id>
HMDB09413

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16086

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.4720   -4.3060    0.0000 C   0  0
   15.7210   -4.6480    0.0000 C   0  0  1  0  0  0
   15.0500   -4.1690    0.0000 C   0  0
   17.1440   -4.7850    0.0000 O   0  0
   14.2990   -4.5110    0.0000 O   0  0
   15.6420   -5.4690    0.0000 O   0  0
   17.8940   -4.4430    0.0000 P   0  0
   18.2360   -5.1940    0.0000 O   0  0
   17.5520   -3.6920    0.0000 O   0  0
   18.6450   -4.1010    0.0000 O   0  0
   19.3170   -4.5800    0.0000 C   0  0
   20.0670   -4.2380    0.0000 C   0  0
   20.7390   -4.7170    0.0000 N   0  0
   10.6240   -5.4010    0.0000 C   0  0
   11.3750   -5.0590    0.0000 C   0  0
   12.0470   -5.5380    0.0000 C   0  0
   11.9680   -6.3590    0.0000 C   0  0
   12.6390   -6.8380    0.0000 C   0  0
   12.5600   -7.6590    0.0000 C   0  0
   11.8100   -8.0020    0.0000 C   0  0
   11.1380   -7.5220    0.0000 C   0  0
   10.3870   -7.8650    0.0000 C   0  0
    9.7160   -7.3860    0.0000 C   0  0
    9.7950   -6.5640    0.0000 C   0  0
    9.1230   -6.0850    0.0000 C   0  0
    9.2020   -5.2640    0.0000 C   0  0
    9.9530   -4.9220    0.0000 C   0  0
   10.0320   -4.1010    0.0000 C   0  0
   10.7820   -3.7590    0.0000 C   0  0
   11.4540   -4.2380    0.0000 C   0  0
   12.2050   -3.8950    0.0000 C   0  0
   12.8760   -4.3740    0.0000 C   0  0
   13.6270   -4.0320    0.0000 C   0  0
   13.7060   -3.2110    0.0000 O   0  0
   14.8910   -5.8120    0.0000 C   0  0
   14.8120   -6.6330    0.0000 C   0  0
   15.4840   -7.1120    0.0000 C   0  0
   16.2350   -6.7700    0.0000 C   0  0
   16.9060   -7.2490    0.0000 C   0  0
   17.6570   -6.9060    0.0000 C   0  0
   18.3290   -7.3860    0.0000 C   0  0
   19.0800   -7.0430    0.0000 C   0  0
   19.7510   -7.5220    0.0000 C   0  0
   19.6720   -8.3440    0.0000 C   0  0
   18.9220   -8.6860    0.0000 C   0  0
   18.2500   -8.2070    0.0000 C   0  0
   17.4990   -8.5490    0.0000 C   0  0
   16.8270   -8.0700    0.0000 C   0  0
   16.0770   -8.4120    0.0000 C   0  0
   15.4050   -7.9330    0.0000 C   0  0
   14.6540   -8.2750    0.0000 C   0  0
   13.9830   -7.7960    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:4(5Z,8Z,11Z,14Z)/dm18:1(9Z))

> <Source_Id>
HMDB09414

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(5Z,8Z,11Z,14Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16087

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   25.8820   -6.8660    0.0000 C   0  0
   25.8820   -7.6900    0.0000 C   0  0  1  0  0  0
   25.1670   -8.1030    0.0000 C   0  0
   26.5960   -6.4530    0.0000 O   0  0
   24.4530   -7.6900    0.0000 O   0  0
   26.5960   -8.1030    0.0000 O   0  0
   26.5960   -5.6280    0.0000 P   0  0
   25.7710   -5.6280    0.0000 O   0  0
   27.4210   -5.6280    0.0000 O   0  0
   26.5960   -4.8030    0.0000 O   0  0
   27.3100   -4.3900    0.0000 C   0  0
   27.3100   -3.5660    0.0000 C   0  0
   28.0250   -3.1530    0.0000 N   0  0
   21.5950  -10.1660    0.0000 C   0  0
   20.8800  -10.5780    0.0000 C   0  0
   20.8800  -11.4030    0.0000 C   0  0
   20.1660  -11.8160    0.0000 C   0  0
   19.4510  -11.4030    0.0000 C   0  0
   18.7370  -11.8160    0.0000 C   0  0
   18.0220  -11.4030    0.0000 C   0  0
   18.0220  -10.5780    0.0000 C   0  0
   17.3080  -10.1660    0.0000 C   0  0
   17.3080   -9.3400    0.0000 C   0  0
   18.0220   -8.9280    0.0000 C   0  0
   18.0220   -8.1030    0.0000 C   0  0
   18.7370   -7.6900    0.0000 C   0  0
   19.4510   -8.1030    0.0000 C   0  0
   20.1660   -7.6900    0.0000 C   0  0
   20.8800   -8.1030    0.0000 C   0  0
   21.5950   -7.6900    0.0000 C   0  0
   22.3090   -8.1030    0.0000 C   0  0
   23.0240   -7.6900    0.0000 C   0  0
   23.7380   -8.1030    0.0000 C   0  0
   23.7380   -8.9280    0.0000 O   0  0
   36.5990   -8.1030    0.0000 C   0  0
   35.8840   -7.6900    0.0000 C   0  0
   35.1700   -8.1030    0.0000 C   0  0
   34.4550   -7.6900    0.0000 C   0  0
   33.7410   -8.1030    0.0000 C   0  0
   33.0260   -7.6900    0.0000 C   0  0
   32.3120   -8.1030    0.0000 C   0  0
   31.5970   -7.6900    0.0000 C   0  0
   30.8830   -8.1030    0.0000 C   0  0
   30.1680   -7.6900    0.0000 C   0  0
   29.4540   -8.1030    0.0000 C   0  0
   28.7390   -7.6900    0.0000 C   0  0
   28.0250   -8.1030    0.0000 C   0  0
   27.3100   -7.6900    0.0000 C   0  0
   27.3100   -6.8660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/14:0)

> <Source_Id>
HMDB09415

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16088

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   27.9410   -3.9780    0.0000 C   0  0
   27.9410   -3.1530    0.0000 C   0  0  1  0  0  0
   27.2260   -2.7400    0.0000 C   0  0
   27.2260   -4.3900    0.0000 O   0  0
   26.5120   -3.1530    0.0000 O   0  0
   28.6550   -2.7400    0.0000 O   0  0
   27.2260   -5.2150    0.0000 P   0  0
   28.0510   -5.2150    0.0000 O   0  0
   26.4010   -5.2150    0.0000 O   0  0
   27.2260   -6.0400    0.0000 O   0  0
   26.5120   -6.4530    0.0000 C   0  0
   26.5120   -7.2780    0.0000 C   0  0
   25.7970   -7.6900    0.0000 N   0  0
   25.0830   -5.6280    0.0000 C   0  0
   25.7970   -5.2150    0.0000 C   0  0
   25.7970   -4.3900    0.0000 C   0  0
   25.0830   -3.9780    0.0000 C   0  0
   24.3680   -4.3900    0.0000 C   0  0
   24.3680   -5.2150    0.0000 C   0  0
   23.6540   -5.6280    0.0000 C   0  0
   22.9400   -5.2150    0.0000 C   0  0
   22.2250   -5.6280    0.0000 C   0  0
   21.5100   -5.2150    0.0000 C   0  0
   21.5100   -4.3900    0.0000 C   0  0
   20.7960   -3.9780    0.0000 C   0  0
   20.7960   -3.1530    0.0000 C   0  0
   21.5100   -2.7400    0.0000 C   0  0
   22.2250   -3.1530    0.0000 C   0  0
   22.9400   -2.7400    0.0000 C   0  0
   23.6540   -3.1530    0.0000 C   0  0
   24.3680   -2.7400    0.0000 C   0  0
   25.0830   -3.1530    0.0000 C   0  0
   25.7970   -2.7400    0.0000 C   0  0
   25.7970   -1.9150    0.0000 O   0  0
   34.3710   -0.2650    0.0000 C   0  0
   35.0860   -0.6780    0.0000 C   0  0
   35.0860   -1.5030    0.0000 C   0  0
   35.8000   -1.9150    0.0000 C   0  0
   35.8000   -2.7400    0.0000 C   0  0
   35.0860   -3.1530    0.0000 C   0  0
   34.3710   -2.7400    0.0000 C   0  0
   33.6560   -3.1530    0.0000 C   0  0
   32.9420   -2.7400    0.0000 C   0  0
   32.2280   -3.1530    0.0000 C   0  0
   31.5130   -2.7400    0.0000 C   0  0
   30.7990   -3.1530    0.0000 C   0  0
   30.0840   -2.7400    0.0000 C   0  0
   29.3700   -3.1530    0.0000 C   0  0
   29.3700   -3.9780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/14:1(9Z))

> <Source_Id>
HMDB09416

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16089

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   28.2560   -3.8900    0.0000 C   0  0
   28.2560   -3.0650    0.0000 C   0  0  1  0  0  0
   27.5420   -2.6530    0.0000 C   0  0
   27.5420   -4.3030    0.0000 O   0  0
   26.8270   -3.0650    0.0000 O   0  0
   28.9710   -2.6530    0.0000 O   0  0
   27.5420   -5.1280    0.0000 P   0  0
   28.3670   -5.1280    0.0000 O   0  0
   26.7170   -5.1280    0.0000 O   0  0
   27.5420   -5.9530    0.0000 O   0  0
   26.8270   -6.3650    0.0000 C   0  0
   26.8270   -7.1900    0.0000 C   0  0
   26.1130   -7.6030    0.0000 N   0  0
   25.3980   -5.5400    0.0000 C   0  0
   26.1130   -5.1280    0.0000 C   0  0
   26.1130   -4.3030    0.0000 C   0  0
   25.3980   -3.8900    0.0000 C   0  0
   24.6840   -4.3030    0.0000 C   0  0
   24.6840   -5.1280    0.0000 C   0  0
   23.9690   -5.5400    0.0000 C   0  0
   23.2550   -5.1280    0.0000 C   0  0
   22.5400   -5.5400    0.0000 C   0  0
   21.8260   -5.1280    0.0000 C   0  0
   21.8260   -4.3030    0.0000 C   0  0
   21.1110   -3.8900    0.0000 C   0  0
   21.1110   -3.0650    0.0000 C   0  0
   21.8260   -2.6530    0.0000 C   0  0
   22.5400   -3.0650    0.0000 C   0  0
   23.2550   -2.6530    0.0000 C   0  0
   23.9690   -3.0650    0.0000 C   0  0
   24.6840   -2.6530    0.0000 C   0  0
   25.3980   -3.0650    0.0000 C   0  0
   26.1130   -2.6530    0.0000 C   0  0
   26.1130   -1.8280    0.0000 O   0  0
   39.6880   -3.0650    0.0000 C   0  0
   38.9730   -2.6530    0.0000 C   0  0
   38.2590   -3.0650    0.0000 C   0  0
   37.5440   -2.6530    0.0000 C   0  0
   36.8300   -3.0650    0.0000 C   0  0
   36.1150   -2.6530    0.0000 C   0  0
   35.4010   -3.0650    0.0000 C   0  0
   34.6860   -2.6530    0.0000 C   0  0
   33.9720   -3.0650    0.0000 C   0  0
   33.2570   -2.6530    0.0000 C   0  0
   32.5430   -3.0650    0.0000 C   0  0
   31.8280   -2.6530    0.0000 C   0  0
   31.1140   -3.0650    0.0000 C   0  0
   30.4000   -2.6530    0.0000 C   0  0
   29.6850   -3.0650    0.0000 C   0  0
   29.6850   -3.8900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/15:0)

> <Source_Id>
HMDB09417

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16090

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   26.0350   -7.1300    0.0000 C   0  0
   26.0350   -7.9550    0.0000 C   0  0  1  0  0  0
   25.3210   -8.3670    0.0000 C   0  0
   26.7500   -6.7170    0.0000 O   0  0
   24.6060   -7.9550    0.0000 O   0  0
   26.7500   -8.3670    0.0000 O   0  0
   26.7500   -5.8920    0.0000 P   0  0
   25.9250   -5.8920    0.0000 O   0  0
   27.5750   -5.8920    0.0000 O   0  0
   26.7500   -5.0670    0.0000 O   0  0
   27.4640   -4.6550    0.0000 C   0  0
   27.4640   -3.8300    0.0000 C   0  0
   28.1780   -3.4170    0.0000 N   0  0
   21.7480  -10.4300    0.0000 C   0  0
   21.0340  -10.8420    0.0000 C   0  0
   21.0340  -11.6670    0.0000 C   0  0
   20.3190  -12.0800    0.0000 C   0  0
   19.6050  -11.6670    0.0000 C   0  0
   18.8900  -12.0800    0.0000 C   0  0
   18.1760  -11.6670    0.0000 C   0  0
   18.1760  -10.8420    0.0000 C   0  0
   17.4620  -10.4300    0.0000 C   0  0
   17.4620   -9.6050    0.0000 C   0  0
   18.1760   -9.1920    0.0000 C   0  0
   18.1760   -8.3670    0.0000 C   0  0
   18.8900   -7.9550    0.0000 C   0  0
   19.6050   -8.3670    0.0000 C   0  0
   20.3190   -7.9550    0.0000 C   0  0
   21.0340   -8.3670    0.0000 C   0  0
   21.7480   -7.9550    0.0000 C   0  0
   22.4630   -8.3670    0.0000 C   0  0
   23.1770   -7.9550    0.0000 C   0  0
   23.8920   -8.3670    0.0000 C   0  0
   23.8920   -9.1920    0.0000 O   0  0
   38.1810   -8.3670    0.0000 C   0  0
   37.4670   -7.9550    0.0000 C   0  0
   36.7520   -8.3670    0.0000 C   0  0
   36.0380   -7.9550    0.0000 C   0  0
   35.3230   -8.3670    0.0000 C   0  0
   34.6090   -7.9550    0.0000 C   0  0
   33.8940   -8.3670    0.0000 C   0  0
   33.1800   -7.9550    0.0000 C   0  0
   32.4650   -8.3670    0.0000 C   0  0
   31.7510   -7.9550    0.0000 C   0  0
   31.0360   -8.3670    0.0000 C   0  0
   30.3220   -7.9550    0.0000 C   0  0
   29.6080   -8.3670    0.0000 C   0  0
   28.8930   -7.9550    0.0000 C   0  0
   28.1780   -8.3670    0.0000 C   0  0
   27.4640   -7.9550    0.0000 C   0  0
   27.4640   -7.1300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB09418

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16091

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.8130   -3.7320    0.0000 C   0  0
   27.8130   -2.9070    0.0000 C   0  0  1  0  0  0
   27.0980   -2.4940    0.0000 C   0  0
   27.0980   -4.1440    0.0000 O   0  0
   26.3840   -2.9070    0.0000 O   0  0
   28.5270   -2.4940    0.0000 O   0  0
   27.0980   -4.9690    0.0000 P   0  0
   27.9230   -4.9690    0.0000 O   0  0
   26.2730   -4.9690    0.0000 O   0  0
   27.0980   -5.7940    0.0000 O   0  0
   26.3840   -6.2070    0.0000 C   0  0
   26.3840   -7.0320    0.0000 C   0  0
   25.6690   -7.4440    0.0000 N   0  0
   24.9550   -5.3820    0.0000 C   0  0
   25.6690   -4.9690    0.0000 C   0  0
   25.6690   -4.1440    0.0000 C   0  0
   24.9550   -3.7320    0.0000 C   0  0
   24.2400   -4.1440    0.0000 C   0  0
   24.2400   -4.9690    0.0000 C   0  0
   23.5260   -5.3820    0.0000 C   0  0
   22.8110   -4.9690    0.0000 C   0  0
   22.0970   -5.3820    0.0000 C   0  0
   21.3820   -4.9690    0.0000 C   0  0
   21.3820   -4.1440    0.0000 C   0  0
   20.6680   -3.7320    0.0000 C   0  0
   20.6680   -2.9070    0.0000 C   0  0
   21.3820   -2.4940    0.0000 C   0  0
   22.0970   -2.9070    0.0000 C   0  0
   22.8110   -2.4940    0.0000 C   0  0
   23.5260   -2.9070    0.0000 C   0  0
   24.2400   -2.4940    0.0000 C   0  0
   24.9550   -2.9070    0.0000 C   0  0
   25.6690   -2.4940    0.0000 C   0  0
   25.6690   -1.6690    0.0000 O   0  0
   33.5280    1.2180    0.0000 C   0  0
   34.2430    0.8060    0.0000 C   0  0
   34.2430   -0.0190    0.0000 C   0  0
   34.9570   -0.4320    0.0000 C   0  0
   34.9570   -1.2570    0.0000 C   0  0
   35.6720   -1.6690    0.0000 C   0  0
   35.6720   -2.4940    0.0000 C   0  0
   34.9570   -2.9070    0.0000 C   0  0
   34.2430   -2.4940    0.0000 C   0  0
   33.5280   -2.9070    0.0000 C   0  0
   32.8140   -2.4940    0.0000 C   0  0
   32.0990   -2.9070    0.0000 C   0  0
   31.3850   -2.4940    0.0000 C   0  0
   30.6700   -2.9070    0.0000 C   0  0
   29.9560   -2.4940    0.0000 C   0  0
   29.2420   -2.9070    0.0000 C   0  0
   29.2420   -3.7320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))

> <Source_Id>
HMDB09419

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16092

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.1700   -7.4010    0.0000 C   0  0
   26.1700   -8.2260    0.0000 C   0  0  1  0  0  0
   25.4560   -8.6380    0.0000 C   0  0
   26.8850   -6.9880    0.0000 O   0  0
   24.7410   -8.2260    0.0000 O   0  0
   26.8850   -8.6380    0.0000 O   0  0
   26.8850   -6.1640    0.0000 P   0  0
   26.0600   -6.1640    0.0000 O   0  0
   27.7100   -6.1640    0.0000 O   0  0
   26.8850   -5.3380    0.0000 O   0  0
   27.5990   -4.9260    0.0000 C   0  0
   27.5990   -4.1010    0.0000 C   0  0
   28.3140   -3.6880    0.0000 N   0  0
   21.8830  -10.7010    0.0000 C   0  0
   21.1690  -11.1140    0.0000 C   0  0
   21.1690  -11.9380    0.0000 C   0  0
   20.4540  -12.3510    0.0000 C   0  0
   19.7400  -11.9380    0.0000 C   0  0
   19.0260  -12.3510    0.0000 C   0  0
   18.3110  -11.9380    0.0000 C   0  0
   18.3110  -11.1140    0.0000 C   0  0
   17.5960  -10.7010    0.0000 C   0  0
   17.5960   -9.8760    0.0000 C   0  0
   18.3110   -9.4640    0.0000 C   0  0
   18.3110   -8.6380    0.0000 C   0  0
   19.0260   -8.2260    0.0000 C   0  0
   19.7400   -8.6380    0.0000 C   0  0
   20.4540   -8.2260    0.0000 C   0  0
   21.1690   -8.6380    0.0000 C   0  0
   21.8830   -8.2260    0.0000 C   0  0
   22.5980   -8.6380    0.0000 C   0  0
   23.3120   -8.2260    0.0000 C   0  0
   24.0270   -8.6380    0.0000 C   0  0
   24.0270   -9.4640    0.0000 O   0  0
   39.7450   -8.6380    0.0000 C   0  0
   39.0310   -8.2260    0.0000 C   0  0
   38.3160   -8.6380    0.0000 C   0  0
   37.6020   -8.2260    0.0000 C   0  0
   36.8870   -8.6380    0.0000 C   0  0
   36.1730   -8.2260    0.0000 C   0  0
   35.4580   -8.6380    0.0000 C   0  0
   34.7440   -8.2260    0.0000 C   0  0
   34.0290   -8.6380    0.0000 C   0  0
   33.3150   -8.2260    0.0000 C   0  0
   32.6000   -8.6380    0.0000 C   0  0
   31.8860   -8.2260    0.0000 C   0  0
   31.1720   -8.6380    0.0000 C   0  0
   30.4570   -8.2260    0.0000 C   0  0
   29.7420   -8.6380    0.0000 C   0  0
   29.0280   -8.2260    0.0000 C   0  0
   28.3140   -8.6380    0.0000 C   0  0
   27.5990   -8.2260    0.0000 C   0  0
   27.5990   -7.4010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB09420

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16093

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.9390   -3.4910    0.0000 C   0  0
   27.9390   -2.6660    0.0000 C   0  0  1  0  0  0
   27.2240   -2.2530    0.0000 C   0  0
   27.2240   -3.9030    0.0000 O   0  0
   26.5100   -2.6660    0.0000 O   0  0
   28.6530   -2.2530    0.0000 O   0  0
   27.2240   -4.7280    0.0000 P   0  0
   28.0490   -4.7280    0.0000 O   0  0
   26.3990   -4.7280    0.0000 O   0  0
   27.2240   -5.5530    0.0000 O   0  0
   26.5100   -5.9660    0.0000 C   0  0
   26.5100   -6.7910    0.0000 C   0  0
   25.7950   -7.2030    0.0000 N   0  0
   25.0810   -5.1410    0.0000 C   0  0
   25.7950   -4.7280    0.0000 C   0  0
   25.7950   -3.9030    0.0000 C   0  0
   25.0810   -3.4910    0.0000 C   0  0
   24.3660   -3.9030    0.0000 C   0  0
   24.3660   -4.7280    0.0000 C   0  0
   23.6520   -5.1410    0.0000 C   0  0
   22.9380   -4.7280    0.0000 C   0  0
   22.2230   -5.1410    0.0000 C   0  0
   21.5090   -4.7280    0.0000 C   0  0
   21.5090   -3.9030    0.0000 C   0  0
   20.7940   -3.4910    0.0000 C   0  0
   20.7940   -2.6660    0.0000 C   0  0
   21.5090   -2.2530    0.0000 C   0  0
   22.2230   -2.6660    0.0000 C   0  0
   22.9380   -2.2530    0.0000 C   0  0
   23.6520   -2.6660    0.0000 C   0  0
   24.3660   -2.2530    0.0000 C   0  0
   25.0810   -2.6660    0.0000 C   0  0
   25.7950   -2.2530    0.0000 C   0  0
   25.7950   -1.4280    0.0000 O   0  0
   35.0840    1.4590    0.0000 C   0  0
   35.7980    1.0470    0.0000 C   0  0
   35.7980    0.2220    0.0000 C   0  0
   36.5120   -0.1910    0.0000 C   0  0
   36.5120   -1.0160    0.0000 C   0  0
   37.2270   -1.4280    0.0000 C   0  0
   37.2270   -2.2530    0.0000 C   0  0
   36.5120   -2.6660    0.0000 C   0  0
   35.7980   -2.2530    0.0000 C   0  0
   35.0840   -2.6660    0.0000 C   0  0
   34.3690   -2.2530    0.0000 C   0  0
   33.6550   -2.6660    0.0000 C   0  0
   32.9400   -2.2530    0.0000 C   0  0
   32.2260   -2.6660    0.0000 C   0  0
   31.5110   -2.2530    0.0000 C   0  0
   30.7970   -2.6660    0.0000 C   0  0
   30.0820   -2.2530    0.0000 C   0  0
   29.3680   -2.6660    0.0000 C   0  0
   29.3680   -3.4910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB09421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16094

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.5950   -3.4780    0.0000 C   0  0
   27.5950   -2.6530    0.0000 C   0  0  1  0  0  0
   26.8810   -2.2400    0.0000 C   0  0
   26.8810   -3.8900    0.0000 O   0  0
   26.1660   -2.6530    0.0000 O   0  0
   28.3100   -2.2400    0.0000 O   0  0
   26.8810   -4.7150    0.0000 P   0  0
   27.7060   -4.7150    0.0000 O   0  0
   26.0560   -4.7150    0.0000 O   0  0
   26.8810   -5.5400    0.0000 O   0  0
   26.1660   -5.9530    0.0000 C   0  0
   26.1660   -6.7780    0.0000 C   0  0
   25.4520   -7.1900    0.0000 N   0  0
   24.7370   -5.1280    0.0000 C   0  0
   25.4520   -4.7150    0.0000 C   0  0
   25.4520   -3.8900    0.0000 C   0  0
   24.7370   -3.4780    0.0000 C   0  0
   24.0230   -3.8900    0.0000 C   0  0
   24.0230   -4.7150    0.0000 C   0  0
   23.3080   -5.1280    0.0000 C   0  0
   22.5940   -4.7150    0.0000 C   0  0
   21.8790   -5.1280    0.0000 C   0  0
   21.1650   -4.7150    0.0000 C   0  0
   21.1650   -3.8900    0.0000 C   0  0
   20.4500   -3.4780    0.0000 C   0  0
   20.4500   -2.6530    0.0000 C   0  0
   21.1650   -2.2400    0.0000 C   0  0
   21.8790   -2.6530    0.0000 C   0  0
   22.5940   -2.2400    0.0000 C   0  0
   23.3080   -2.6530    0.0000 C   0  0
   24.0230   -2.2400    0.0000 C   0  0
   24.7370   -2.6530    0.0000 C   0  0
   25.4520   -2.2400    0.0000 C   0  0
   25.4520   -1.4150    0.0000 O   0  0
   32.5960    2.7100    0.0000 C   0  0
   33.3110    2.2970    0.0000 C   0  0
   33.3110    1.4720    0.0000 C   0  0
   34.0250    1.0600    0.0000 C   0  0
   34.0250    0.2350    0.0000 C   0  0
   34.7400   -0.1780    0.0000 C   0  0
   34.7400   -1.0030    0.0000 C   0  0
   35.4540   -1.4150    0.0000 C   0  0
   35.4540   -2.2400    0.0000 C   0  0
   34.7400   -2.6530    0.0000 C   0  0
   34.0250   -2.2400    0.0000 C   0  0
   33.3110   -2.6530    0.0000 C   0  0
   32.5960   -2.2400    0.0000 C   0  0
   31.8820   -2.6530    0.0000 C   0  0
   31.1670   -2.2400    0.0000 C   0  0
   30.4530   -2.6530    0.0000 C   0  0
   29.7380   -2.2400    0.0000 C   0  0
   29.0240   -2.6530    0.0000 C   0  0
   29.0240   -3.4780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Source_Id>
HMDB09422

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16095

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.7560   -3.5440    0.0000 C   0  0
   27.7560   -2.7190    0.0000 C   0  0  1  0  0  0
   27.0410   -2.3060    0.0000 C   0  0
   27.0410   -3.9560    0.0000 O   0  0
   26.3260   -2.7190    0.0000 O   0  0
   28.4700   -2.3060    0.0000 O   0  0
   27.0410   -4.7810    0.0000 P   0  0
   27.8660   -4.7810    0.0000 O   0  0
   26.2160   -4.7810    0.0000 O   0  0
   27.0410   -5.6060    0.0000 O   0  0
   26.3260   -6.0190    0.0000 C   0  0
   26.3260   -6.8440    0.0000 C   0  0
   25.6120   -7.2560    0.0000 N   0  0
   24.8980   -5.1940    0.0000 C   0  0
   25.6120   -4.7810    0.0000 C   0  0
   25.6120   -3.9560    0.0000 C   0  0
   24.8980   -3.5440    0.0000 C   0  0
   24.1830   -3.9560    0.0000 C   0  0
   24.1830   -4.7810    0.0000 C   0  0
   23.4690   -5.1940    0.0000 C   0  0
   22.7540   -4.7810    0.0000 C   0  0
   22.0400   -5.1940    0.0000 C   0  0
   21.3250   -4.7810    0.0000 C   0  0
   21.3250   -3.9560    0.0000 C   0  0
   20.6110   -3.5440    0.0000 C   0  0
   20.6110   -2.7190    0.0000 C   0  0
   21.3250   -2.3060    0.0000 C   0  0
   22.0400   -2.7190    0.0000 C   0  0
   22.7540   -2.3060    0.0000 C   0  0
   23.4690   -2.7190    0.0000 C   0  0
   24.1830   -2.3060    0.0000 C   0  0
   24.8980   -2.7190    0.0000 C   0  0
   25.6120   -2.3060    0.0000 C   0  0
   25.6120   -1.4810    0.0000 O   0  0
   32.7570    0.1690    0.0000 C   0  0
   33.4710   -0.2440    0.0000 C   0  0
   34.1860    0.1690    0.0000 C   0  0
   34.9000   -0.2440    0.0000 C   0  0
   35.6150    0.1690    0.0000 C   0  0
   36.3290   -0.2440    0.0000 C   0  0
   36.3290   -1.0690    0.0000 C   0  0
   35.6150   -1.4810    0.0000 C   0  0
   35.6150   -2.3060    0.0000 C   0  0
   34.9000   -2.7190    0.0000 C   0  0
   34.1860   -2.3060    0.0000 C   0  0
   33.4710   -2.7190    0.0000 C   0  0
   32.7570   -2.3060    0.0000 C   0  0
   32.0420   -2.7190    0.0000 C   0  0
   31.3280   -2.3060    0.0000 C   0  0
   30.6130   -2.7190    0.0000 C   0  0
   29.8990   -2.3060    0.0000 C   0  0
   29.1840   -2.7190    0.0000 C   0  0
   29.1840   -3.5440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09423

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16096

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.5060   -6.4540    0.0000 C   0  0
   25.5060   -7.2790    0.0000 C   0  0  1  0  0  0
   24.7910   -7.6920    0.0000 C   0  0
   26.2200   -6.0420    0.0000 O   0  0
   24.0770   -7.2790    0.0000 O   0  0
   26.2200   -7.6920    0.0000 O   0  0
   26.2200   -5.2160    0.0000 P   0  0
   25.3950   -5.2160    0.0000 O   0  0
   27.0450   -5.2160    0.0000 O   0  0
   26.2200   -4.3920    0.0000 O   0  0
   26.9340   -3.9790    0.0000 C   0  0
   26.9340   -3.1540    0.0000 C   0  0
   27.6490   -2.7420    0.0000 N   0  0
   21.2190   -9.7540    0.0000 C   0  0
   20.5040  -10.1660    0.0000 C   0  0
   20.5040  -10.9920    0.0000 C   0  0
   19.7900  -11.4040    0.0000 C   0  0
   19.0750  -10.9920    0.0000 C   0  0
   18.3610  -11.4040    0.0000 C   0  0
   17.6460  -10.9920    0.0000 C   0  0
   17.6460  -10.1660    0.0000 C   0  0
   16.9320   -9.7540    0.0000 C   0  0
   16.9320   -8.9290    0.0000 C   0  0
   17.6460   -8.5160    0.0000 C   0  0
   17.6460   -7.6920    0.0000 C   0  0
   18.3610   -7.2790    0.0000 C   0  0
   19.0750   -7.6920    0.0000 C   0  0
   19.7900   -7.2790    0.0000 C   0  0
   20.5040   -7.6920    0.0000 C   0  0
   21.2190   -7.2790    0.0000 C   0  0
   21.9330   -7.6920    0.0000 C   0  0
   22.6480   -7.2790    0.0000 C   0  0
   23.3620   -7.6920    0.0000 C   0  0
   23.3620   -8.5160    0.0000 O   0  0
   28.3640   -6.4540    0.0000 C   0  0
   29.0780   -6.0420    0.0000 C   0  0
   29.0780   -5.2160    0.0000 C   0  0
   29.7920   -4.8040    0.0000 C   0  0
   29.7920   -3.9790    0.0000 C   0  0
   30.5070   -3.5660    0.0000 C   0  0
   31.2210   -3.9790    0.0000 C   0  0
   31.2210   -4.8040    0.0000 C   0  0
   31.9360   -5.2160    0.0000 C   0  0
   31.9360   -6.0420    0.0000 C   0  0
   31.2210   -6.4540    0.0000 C   0  0
   31.2210   -7.2790    0.0000 C   0  0
   30.5070   -7.6920    0.0000 C   0  0
   29.7920   -7.2790    0.0000 C   0  0
   29.0780   -7.6920    0.0000 C   0  0
   28.3640   -7.2790    0.0000 C   0  0
   27.6490   -7.6920    0.0000 C   0  0
   26.9340   -7.2790    0.0000 C   0  0
   26.9340   -6.4540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09424

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16097

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.7560   -3.4460    0.0000 C   0  0
   27.7560   -2.6200    0.0000 C   0  0  1  0  0  0
   27.0410   -2.2080    0.0000 C   0  0
   27.0410   -3.8580    0.0000 O   0  0
   26.3260   -2.6200    0.0000 O   0  0
   28.4700   -2.2080    0.0000 O   0  0
   27.0410   -4.6830    0.0000 P   0  0
   27.8660   -4.6830    0.0000 O   0  0
   26.2160   -4.6830    0.0000 O   0  0
   27.0410   -5.5080    0.0000 O   0  0
   26.3260   -5.9200    0.0000 C   0  0
   26.3260   -6.7460    0.0000 C   0  0
   25.6120   -7.1580    0.0000 N   0  0
   24.8980   -5.0960    0.0000 C   0  0
   25.6120   -4.6830    0.0000 C   0  0
   25.6120   -3.8580    0.0000 C   0  0
   24.8980   -3.4460    0.0000 C   0  0
   24.1830   -3.8580    0.0000 C   0  0
   24.1830   -4.6830    0.0000 C   0  0
   23.4690   -5.0960    0.0000 C   0  0
   22.7540   -4.6830    0.0000 C   0  0
   22.0400   -5.0960    0.0000 C   0  0
   21.3250   -4.6830    0.0000 C   0  0
   21.3250   -3.8580    0.0000 C   0  0
   20.6110   -3.4460    0.0000 C   0  0
   20.6110   -2.6200    0.0000 C   0  0
   21.3250   -2.2080    0.0000 C   0  0
   22.0400   -2.6200    0.0000 C   0  0
   22.7540   -2.2080    0.0000 C   0  0
   23.4690   -2.6200    0.0000 C   0  0
   24.1830   -2.2080    0.0000 C   0  0
   24.8980   -2.6200    0.0000 C   0  0
   25.6120   -2.2080    0.0000 C   0  0
   25.6120   -1.3830    0.0000 O   0  0
   33.4710    1.5040    0.0000 C   0  0
   34.1860    1.0920    0.0000 C   0  0
   34.9000    1.5040    0.0000 C   0  0
   35.6150    1.0920    0.0000 C   0  0
   35.6150    0.2670    0.0000 C   0  0
   36.3290   -0.1460    0.0000 C   0  0
   36.3290   -0.9700    0.0000 C   0  0
   35.6150   -1.3830    0.0000 C   0  0
   35.6150   -2.2080    0.0000 C   0  0
   34.9000   -2.6200    0.0000 C   0  0
   34.1860   -2.2080    0.0000 C   0  0
   33.4710   -2.6200    0.0000 C   0  0
   32.7570   -2.2080    0.0000 C   0  0
   32.0420   -2.6200    0.0000 C   0  0
   31.3280   -2.2080    0.0000 C   0  0
   30.6130   -2.6200    0.0000 C   0  0
   29.8990   -2.2080    0.0000 C   0  0
   29.1840   -2.6200    0.0000 C   0  0
   29.1840   -3.4460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09425

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16098

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.5060   -6.3400    0.0000 C   0  0
   25.5060   -7.1660    0.0000 C   0  0  1  0  0  0
   24.7910   -7.5780    0.0000 C   0  0
   26.2200   -5.9280    0.0000 O   0  0
   24.0770   -7.1660    0.0000 O   0  0
   26.2200   -7.5780    0.0000 O   0  0
   26.2200   -5.1030    0.0000 P   0  0
   25.3950   -5.1030    0.0000 O   0  0
   27.0450   -5.1030    0.0000 O   0  0
   26.2200   -4.2780    0.0000 O   0  0
   26.9340   -3.8660    0.0000 C   0  0
   26.9340   -3.0400    0.0000 C   0  0
   27.6490   -2.6280    0.0000 N   0  0
   21.2190   -9.6400    0.0000 C   0  0
   20.5040  -10.0530    0.0000 C   0  0
   20.5040  -10.8780    0.0000 C   0  0
   19.7900  -11.2900    0.0000 C   0  0
   19.0750  -10.8780    0.0000 C   0  0
   18.3610  -11.2900    0.0000 C   0  0
   17.6460  -10.8780    0.0000 C   0  0
   17.6460  -10.0530    0.0000 C   0  0
   16.9320   -9.6400    0.0000 C   0  0
   16.9320   -8.8160    0.0000 C   0  0
   17.6460   -8.4030    0.0000 C   0  0
   17.6460   -7.5780    0.0000 C   0  0
   18.3610   -7.1660    0.0000 C   0  0
   19.0750   -7.5780    0.0000 C   0  0
   19.7900   -7.1660    0.0000 C   0  0
   20.5040   -7.5780    0.0000 C   0  0
   21.2190   -7.1660    0.0000 C   0  0
   21.9330   -7.5780    0.0000 C   0  0
   22.6480   -7.1660    0.0000 C   0  0
   23.3620   -7.5780    0.0000 C   0  0
   23.3620   -8.4030    0.0000 O   0  0
   27.6490   -5.1030    0.0000 C   0  0
   28.3640   -4.6900    0.0000 C   0  0
   28.3640   -3.8660    0.0000 C   0  0
   29.0780   -3.4530    0.0000 C   0  0
   29.7920   -3.8660    0.0000 C   0  0
   30.5070   -3.4530    0.0000 C   0  0
   31.2210   -3.8660    0.0000 C   0  0
   31.2210   -4.6900    0.0000 C   0  0
   31.9360   -5.1030    0.0000 C   0  0
   31.9360   -5.9280    0.0000 C   0  0
   31.2210   -6.3400    0.0000 C   0  0
   31.2210   -7.1660    0.0000 C   0  0
   30.5070   -7.5780    0.0000 C   0  0
   29.7920   -7.1660    0.0000 C   0  0
   29.0780   -7.5780    0.0000 C   0  0
   28.3640   -7.1660    0.0000 C   0  0
   27.6490   -7.5780    0.0000 C   0  0
   26.9340   -7.1660    0.0000 C   0  0
   26.9340   -6.3400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09426

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16099

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   26.2890   -7.6780    0.0000 C   0  0
   26.2890   -8.5030    0.0000 C   0  0  1  0  0  0
   25.5740   -8.9160    0.0000 C   0  0
   27.0030   -7.2660    0.0000 O   0  0
   24.8600   -8.5030    0.0000 O   0  0
   27.0030   -8.9160    0.0000 O   0  0
   27.0030   -6.4410    0.0000 P   0  0
   26.1780   -6.4410    0.0000 O   0  0
   27.8280   -6.4410    0.0000 O   0  0
   27.0030   -5.6160    0.0000 O   0  0
   27.7180   -5.2030    0.0000 C   0  0
   27.7180   -4.3780    0.0000 C   0  0
   28.4320   -3.9660    0.0000 N   0  0
   22.0020  -10.9780    0.0000 C   0  0
   21.2880  -11.3910    0.0000 C   0  0
   21.2880  -12.2160    0.0000 C   0  0
   20.5730  -12.6280    0.0000 C   0  0
   19.8580  -12.2160    0.0000 C   0  0
   19.1440  -12.6280    0.0000 C   0  0
   18.4300  -12.2160    0.0000 C   0  0
   18.4300  -11.3910    0.0000 C   0  0
   17.7150  -10.9780    0.0000 C   0  0
   17.7150  -10.1530    0.0000 C   0  0
   18.4300   -9.7410    0.0000 C   0  0
   18.4300   -8.9160    0.0000 C   0  0
   19.1440   -8.5030    0.0000 C   0  0
   19.8580   -8.9160    0.0000 C   0  0
   20.5730   -8.5030    0.0000 C   0  0
   21.2880   -8.9160    0.0000 C   0  0
   22.0020   -8.5030    0.0000 C   0  0
   22.7160   -8.9160    0.0000 C   0  0
   23.4310   -8.5030    0.0000 C   0  0
   24.1450   -8.9160    0.0000 C   0  0
   24.1450   -9.7410    0.0000 O   0  0
   41.2930   -8.9160    0.0000 C   0  0
   40.5780   -8.5030    0.0000 C   0  0
   39.8640   -8.9160    0.0000 C   0  0
   39.1490   -8.5030    0.0000 C   0  0
   38.4350   -8.9160    0.0000 C   0  0
   37.7200   -8.5030    0.0000 C   0  0
   37.0060   -8.9160    0.0000 C   0  0
   36.2910   -8.5030    0.0000 C   0  0
   35.5770   -8.9160    0.0000 C   0  0
   34.8620   -8.5030    0.0000 C   0  0
   34.1480   -8.9160    0.0000 C   0  0
   33.4340   -8.5030    0.0000 C   0  0
   32.7190   -8.9160    0.0000 C   0  0
   32.0040   -8.5030    0.0000 C   0  0
   31.2900   -8.9160    0.0000 C   0  0
   30.5760   -8.5030    0.0000 C   0  0
   29.8610   -8.9160    0.0000 C   0  0
   29.1470   -8.5030    0.0000 C   0  0
   28.4320   -8.9160    0.0000 C   0  0
   27.7180   -8.5030    0.0000 C   0  0
   27.7180   -7.6780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:0)

> <Source_Id>
HMDB09427

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16100

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.7180   -3.2290    0.0000 C   0  0
   27.7180   -2.4040    0.0000 C   0  0  1  0  0  0
   27.0030   -1.9910    0.0000 C   0  0
   27.0030   -3.6410    0.0000 O   0  0
   26.2890   -2.4040    0.0000 O   0  0
   28.4320   -1.9910    0.0000 O   0  0
   27.0030   -4.4660    0.0000 P   0  0
   27.8280   -4.4660    0.0000 O   0  0
   26.1780   -4.4660    0.0000 O   0  0
   27.0030   -5.2910    0.0000 O   0  0
   26.2890   -5.7040    0.0000 C   0  0
   26.2890   -6.5290    0.0000 C   0  0
   25.5740   -6.9410    0.0000 N   0  0
   24.8600   -4.8790    0.0000 C   0  0
   25.5740   -4.4660    0.0000 C   0  0
   25.5740   -3.6410    0.0000 C   0  0
   24.8600   -3.2290    0.0000 C   0  0
   24.1450   -3.6410    0.0000 C   0  0
   24.1450   -4.4660    0.0000 C   0  0
   23.4310   -4.8790    0.0000 C   0  0
   22.7160   -4.4660    0.0000 C   0  0
   22.0020   -4.8790    0.0000 C   0  0
   21.2880   -4.4660    0.0000 C   0  0
   21.2880   -3.6410    0.0000 C   0  0
   20.5730   -3.2290    0.0000 C   0  0
   20.5730   -2.4040    0.0000 C   0  0
   21.2880   -1.9910    0.0000 C   0  0
   22.0020   -2.4040    0.0000 C   0  0
   22.7160   -1.9910    0.0000 C   0  0
   23.4310   -2.4040    0.0000 C   0  0
   24.1450   -1.9910    0.0000 C   0  0
   24.8600   -2.4040    0.0000 C   0  0
   25.5740   -1.9910    0.0000 C   0  0
   25.5740   -1.1660    0.0000 O   0  0
   34.1480    2.9590    0.0000 C   0  0
   34.8620    2.5460    0.0000 C   0  0
   34.8620    1.7210    0.0000 C   0  0
   35.5770    1.3090    0.0000 C   0  0
   35.5770    0.4840    0.0000 C   0  0
   36.2910    0.0710    0.0000 C   0  0
   36.2910   -0.7540    0.0000 C   0  0
   37.0060   -1.1660    0.0000 C   0  0
   37.0060   -1.9910    0.0000 C   0  0
   36.2910   -2.4040    0.0000 C   0  0
   35.5770   -1.9910    0.0000 C   0  0
   34.8620   -2.4040    0.0000 C   0  0
   34.1480   -1.9910    0.0000 C   0  0
   33.4340   -2.4040    0.0000 C   0  0
   32.7190   -1.9910    0.0000 C   0  0
   32.0050   -2.4040    0.0000 C   0  0
   31.2900   -1.9910    0.0000 C   0  0
   30.5760   -2.4040    0.0000 C   0  0
   29.8610   -1.9910    0.0000 C   0  0
   29.1470   -2.4040    0.0000 C   0  0
   29.1470   -3.2290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

> <Source_Id>
HMDB09428

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16101

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   27.8720   -3.2920    0.0000 C   0  0
   27.8720   -2.4680    0.0000 C   0  0  1  0  0  0
   27.1580   -2.0550    0.0000 C   0  0
   27.1580   -3.7050    0.0000 O   0  0
   26.4440   -2.4680    0.0000 O   0  0
   28.5870   -2.0550    0.0000 O   0  0
   27.1580   -4.5300    0.0000 P   0  0
   27.9830   -4.5300    0.0000 O   0  0
   26.3330   -4.5300    0.0000 O   0  0
   27.1580   -5.3550    0.0000 O   0  0
   26.4440   -5.7680    0.0000 C   0  0
   26.4440   -6.5920    0.0000 C   0  0
   25.7290   -7.0050    0.0000 N   0  0
   25.0140   -4.9420    0.0000 C   0  0
   25.7290   -4.5300    0.0000 C   0  0
   25.7290   -3.7050    0.0000 C   0  0
   25.0140   -3.2920    0.0000 C   0  0
   24.3000   -3.7050    0.0000 C   0  0
   24.3000   -4.5300    0.0000 C   0  0
   23.5860   -4.9420    0.0000 C   0  0
   22.8710   -4.5300    0.0000 C   0  0
   22.1570   -4.9420    0.0000 C   0  0
   21.4420   -4.5300    0.0000 C   0  0
   21.4420   -3.7050    0.0000 C   0  0
   20.7280   -3.2920    0.0000 C   0  0
   20.7280   -2.4680    0.0000 C   0  0
   21.4420   -2.0550    0.0000 C   0  0
   22.1570   -2.4680    0.0000 C   0  0
   22.8710   -2.0550    0.0000 C   0  0
   23.5860   -2.4680    0.0000 C   0  0
   24.3000   -2.0550    0.0000 C   0  0
   25.0140   -2.4680    0.0000 C   0  0
   25.7290   -2.0550    0.0000 C   0  0
   25.7290   -1.2300    0.0000 O   0  0
   34.3030    0.4200    0.0000 C   0  0
   35.0170    0.0080    0.0000 C   0  0
   35.7320    0.4200    0.0000 C   0  0
   36.4460    0.0080    0.0000 C   0  0
   37.1600    0.4200    0.0000 C   0  0
   37.8750    0.0080    0.0000 C   0  0
   37.8750   -0.8180    0.0000 C   0  0
   37.1600   -1.2300    0.0000 C   0  0
   37.1600   -2.0550    0.0000 C   0  0
   36.4460   -2.4680    0.0000 C   0  0
   35.7320   -2.0550    0.0000 C   0  0
   35.0170   -2.4680    0.0000 C   0  0
   34.3030   -2.0550    0.0000 C   0  0
   33.5880   -2.4680    0.0000 C   0  0
   32.8740   -2.0550    0.0000 C   0  0
   32.1590   -2.4680    0.0000 C   0  0
   31.4450   -2.0550    0.0000 C   0  0
   30.7300   -2.4680    0.0000 C   0  0
   30.0160   -2.0550    0.0000 C   0  0
   29.3010   -2.4680    0.0000 C   0  0
   29.3010   -3.2920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09429

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16102

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.8810   -3.8080    0.0000 C   0  0
   17.1360   -3.4550    0.0000 C   0  0  1  0  0  0
   16.4570   -3.9250    0.0000 C   0  0
   18.5600   -3.3380    0.0000 O   0  0
   15.7110   -3.5730    0.0000 O   0  0
   17.0680   -2.6330    0.0000 O   0  0
   19.3060   -3.6900    0.0000 P   0  0
   19.6580   -2.9440    0.0000 O   0  0
   18.9530   -4.4360    0.0000 O   0  0
   20.0520   -4.0430    0.0000 O   0  0
   20.7300   -3.5730    0.0000 C   0  0
   21.4760   -3.9250    0.0000 C   0  0
   22.1540   -3.4550    0.0000 N   0  0
   13.0670   -6.2740    0.0000 C   0  0
   12.3880   -6.7440    0.0000 C   0  0
   12.4560   -7.5660    0.0000 C   0  0
   11.7780   -8.0360    0.0000 C   0  0
   11.0320   -7.6840    0.0000 C   0  0
   10.3540   -8.1540    0.0000 C   0  0
    9.6080   -7.8010    0.0000 C   0  0
    9.5400   -6.9790    0.0000 C   0  0
    8.7940   -6.6270    0.0000 C   0  0
    8.7260   -5.8040    0.0000 C   0  0
    9.4050   -5.3350    0.0000 C   0  0
    9.3370   -4.5120    0.0000 C   0  0
   10.0150   -4.0430    0.0000 C   0  0
   10.7610   -4.3950    0.0000 C   0  0
   11.4390   -3.9250    0.0000 C   0  0
   12.1850   -4.2780    0.0000 C   0  0
   12.8630   -3.8080    0.0000 C   0  0
   13.6090   -4.1600    0.0000 C   0  0
   14.2870   -3.6900    0.0000 C   0  0
   15.0330   -4.0430    0.0000 C   0  0
   15.1010   -4.8650    0.0000 O   0  0
   10.3540    0.5380    0.0000 C   0  0
   11.0320    1.0080    0.0000 C   0  0
   11.7780    0.6560    0.0000 C   0  0
   12.4560    1.1260    0.0000 C   0  0
   13.2020    0.7730    0.0000 C   0  0
   13.8800    1.2430    0.0000 C   0  0
   14.6260    0.8910    0.0000 C   0  0
   15.3040    1.3600    0.0000 C   0  0
   15.2370    2.1830    0.0000 C   0  0
   15.9150    2.6520    0.0000 C   0  0
   16.6610    2.3000    0.0000 C   0  0
   17.3390    2.7700    0.0000 C   0  0
   18.0850    2.4180    0.0000 C   0  0
   18.1530    1.5950    0.0000 C   0  0
   18.8990    1.2430    0.0000 C   0  0
   18.9660    0.4210    0.0000 C   0  0
   18.2880   -0.0490    0.0000 C   0  0
   18.3560   -0.8710    0.0000 C   0  0
   17.6780   -1.3410    0.0000 C   0  0
   17.7460   -2.1630    0.0000 C   0  0
   18.4920   -2.5160    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09430

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16103

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.6480   -6.7650    0.0000 C   0  0
   25.6480   -7.5900    0.0000 C   0  0  1  0  0  0
   24.9330   -8.0030    0.0000 C   0  0
   26.3620   -6.3530    0.0000 O   0  0
   24.2190   -7.5900    0.0000 O   0  0
   26.3620   -8.0030    0.0000 O   0  0
   26.3620   -5.5280    0.0000 P   0  0
   25.5370   -5.5280    0.0000 O   0  0
   27.1870   -5.5280    0.0000 O   0  0
   26.3620   -4.7030    0.0000 O   0  0
   27.0770   -4.2900    0.0000 C   0  0
   27.0770   -3.4650    0.0000 C   0  0
   27.7910   -3.0530    0.0000 N   0  0
   21.3610  -10.0650    0.0000 C   0  0
   20.6470  -10.4780    0.0000 C   0  0
   20.6470  -11.3030    0.0000 C   0  0
   19.9320  -11.7150    0.0000 C   0  0
   19.2180  -11.3030    0.0000 C   0  0
   18.5030  -11.7150    0.0000 C   0  0
   17.7890  -11.3030    0.0000 C   0  0
   17.7890  -10.4780    0.0000 C   0  0
   17.0740  -10.0650    0.0000 C   0  0
   17.0740   -9.2400    0.0000 C   0  0
   17.7890   -8.8280    0.0000 C   0  0
   17.7890   -8.0030    0.0000 C   0  0
   18.5030   -7.5900    0.0000 C   0  0
   19.2180   -8.0030    0.0000 C   0  0
   19.9320   -7.5900    0.0000 C   0  0
   20.6470   -8.0030    0.0000 C   0  0
   21.3610   -7.5900    0.0000 C   0  0
   22.0760   -8.0030    0.0000 C   0  0
   22.7900   -7.5900    0.0000 C   0  0
   23.5040   -8.0030    0.0000 C   0  0
   23.5040   -8.8280    0.0000 O   0  0
   29.9350   -6.7650    0.0000 C   0  0
   30.6490   -6.3530    0.0000 C   0  0
   30.6490   -5.5280    0.0000 C   0  0
   31.3640   -5.1150    0.0000 C   0  0
   31.3640   -4.2900    0.0000 C   0  0
   32.0780   -3.8780    0.0000 C   0  0
   32.7930   -4.2900    0.0000 C   0  0
   32.7930   -5.1150    0.0000 C   0  0
   33.5070   -5.5280    0.0000 C   0  0
   33.5070   -6.3530    0.0000 C   0  0
   32.7930   -6.7650    0.0000 C   0  0
   32.7930   -7.5900    0.0000 C   0  0
   32.0780   -8.0030    0.0000 C   0  0
   31.3640   -7.5900    0.0000 C   0  0
   30.6490   -8.0030    0.0000 C   0  0
   29.9350   -7.5900    0.0000 C   0  0
   29.2200   -8.0030    0.0000 C   0  0
   28.5060   -7.5900    0.0000 C   0  0
   27.7910   -8.0030    0.0000 C   0  0
   27.0770   -7.5900    0.0000 C   0  0
   27.0770   -6.7650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09431

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16104

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.5500   -3.4890    0.0000 C   0  0
   16.8040   -3.1360    0.0000 C   0  0  1  0  0  0
   16.1260   -3.6060    0.0000 C   0  0
   18.2280   -3.0190    0.0000 O   0  0
   15.3800   -3.2540    0.0000 O   0  0
   16.7360   -2.3140    0.0000 O   0  0
   18.9740   -3.3710    0.0000 P   0  0
   19.3260   -2.6250    0.0000 O   0  0
   18.6220   -4.1170    0.0000 O   0  0
   19.7200   -3.7240    0.0000 O   0  0
   20.3980   -3.2540    0.0000 C   0  0
   21.1440   -3.6060    0.0000 C   0  0
   21.8220   -3.1360    0.0000 N   0  0
   12.7350   -5.9550    0.0000 C   0  0
   12.0570   -6.4250    0.0000 C   0  0
   12.1250   -7.2470    0.0000 C   0  0
   11.4470   -7.7170    0.0000 C   0  0
   10.7010   -7.3650    0.0000 C   0  0
   10.0220   -7.8350    0.0000 C   0  0
    9.2770   -7.4820    0.0000 C   0  0
    9.2090   -6.6600    0.0000 C   0  0
    8.4630   -6.3080    0.0000 C   0  0
    8.3950   -5.4860    0.0000 C   0  0
    9.0730   -5.0160    0.0000 C   0  0
    9.0050   -4.1940    0.0000 C   0  0
    9.6840   -3.7240    0.0000 C   0  0
   10.4290   -4.0760    0.0000 C   0  0
   11.1080   -3.6060    0.0000 C   0  0
   11.8540   -3.9580    0.0000 C   0  0
   12.5320   -3.4890    0.0000 C   0  0
   13.2780   -3.8410    0.0000 C   0  0
   13.9560   -3.3710    0.0000 C   0  0
   14.7020   -3.7240    0.0000 C   0  0
   14.7700   -4.5460    0.0000 O   0  0
   17.1430    1.4440    0.0000 C   0  0
   17.2110    0.6220    0.0000 C   0  0
   16.5330    0.1520    0.0000 C   0  0
   15.7870    0.5050    0.0000 C   0  0
   15.1090    0.0350    0.0000 C   0  0
   14.3630    0.3870    0.0000 C   0  0
   14.2950    1.2100    0.0000 C   0  0
   14.9730    1.6800    0.0000 C   0  0
   14.9050    2.5020    0.0000 C   0  0
   15.5830    2.9720    0.0000 C   0  0
   16.3290    2.6190    0.0000 C   0  0
   17.0070    3.0890    0.0000 C   0  0
   17.7530    2.7370    0.0000 C   0  0
   17.8210    1.9140    0.0000 C   0  0
   18.5670    1.5620    0.0000 C   0  0
   18.6350    0.7400    0.0000 C   0  0
   17.9570    0.2700    0.0000 C   0  0
   18.0250   -0.5520    0.0000 C   0  0
   17.3460   -1.0220    0.0000 C   0  0
   17.4140   -1.8440    0.0000 C   0  0
   18.1600   -2.1970    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09432

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16105

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.6480   -6.6560    0.0000 C   0  0
   25.6480   -7.4810    0.0000 C   0  0  1  0  0  0
   24.9330   -7.8930    0.0000 C   0  0
   26.3620   -6.2430    0.0000 O   0  0
   24.2190   -7.4810    0.0000 O   0  0
   26.3620   -7.8930    0.0000 O   0  0
   26.3620   -5.4180    0.0000 P   0  0
   25.5370   -5.4180    0.0000 O   0  0
   27.1870   -5.4180    0.0000 O   0  0
   26.3620   -4.5930    0.0000 O   0  0
   27.0770   -4.1810    0.0000 C   0  0
   27.0770   -3.3560    0.0000 C   0  0
   27.7910   -2.9430    0.0000 N   0  0
   21.3610   -9.9560    0.0000 C   0  0
   20.6470  -10.3680    0.0000 C   0  0
   20.6470  -11.1930    0.0000 C   0  0
   19.9320  -11.6060    0.0000 C   0  0
   19.2180  -11.1930    0.0000 C   0  0
   18.5030  -11.6060    0.0000 C   0  0
   17.7890  -11.1930    0.0000 C   0  0
   17.7890  -10.3680    0.0000 C   0  0
   17.0740   -9.9560    0.0000 C   0  0
   17.0740   -9.1310    0.0000 C   0  0
   17.7890   -8.7180    0.0000 C   0  0
   17.7890   -7.8930    0.0000 C   0  0
   18.5030   -7.4810    0.0000 C   0  0
   19.2180   -7.8930    0.0000 C   0  0
   19.9320   -7.4810    0.0000 C   0  0
   20.6470   -7.8930    0.0000 C   0  0
   21.3610   -7.4810    0.0000 C   0  0
   22.0760   -7.8930    0.0000 C   0  0
   22.7900   -7.4810    0.0000 C   0  0
   23.5040   -7.8930    0.0000 C   0  0
   23.5040   -8.7180    0.0000 O   0  0
   29.2200   -5.4180    0.0000 C   0  0
   29.9350   -5.0060    0.0000 C   0  0
   29.9350   -4.1810    0.0000 C   0  0
   30.6490   -3.7680    0.0000 C   0  0
   31.3640   -4.1810    0.0000 C   0  0
   32.0780   -3.7680    0.0000 C   0  0
   32.7930   -4.1810    0.0000 C   0  0
   32.7930   -5.0060    0.0000 C   0  0
   33.5070   -5.4180    0.0000 C   0  0
   33.5070   -6.2430    0.0000 C   0  0
   32.7930   -6.6560    0.0000 C   0  0
   32.7930   -7.4810    0.0000 C   0  0
   32.0780   -7.8930    0.0000 C   0  0
   31.3640   -7.4810    0.0000 C   0  0
   30.6490   -7.8930    0.0000 C   0  0
   29.9350   -7.4810    0.0000 C   0  0
   29.2200   -7.8930    0.0000 C   0  0
   28.5060   -7.4810    0.0000 C   0  0
   27.7910   -7.8930    0.0000 C   0  0
   27.0770   -7.4810    0.0000 C   0  0
   27.0770   -6.6560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09433

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16106

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.6380   -3.4450    0.0000 C   0  0
   16.8920   -3.0930    0.0000 C   0  0  1  0  0  0
   16.2140   -3.5620    0.0000 C   0  0
   18.3160   -2.9750    0.0000 O   0  0
   15.4680   -3.2100    0.0000 O   0  0
   16.8250   -2.2700    0.0000 O   0  0
   19.0620   -3.3280    0.0000 P   0  0
   19.4150   -2.5820    0.0000 O   0  0
   18.7100   -4.0740    0.0000 O   0  0
   19.8080   -3.6800    0.0000 O   0  0
   20.4870   -3.2100    0.0000 C   0  0
   21.2320   -3.5620    0.0000 C   0  0
   21.9110   -3.0930    0.0000 N   0  0
   12.8240   -5.9120    0.0000 C   0  0
   12.1450   -6.3820    0.0000 C   0  0
   12.2130   -7.2040    0.0000 C   0  0
   11.5350   -7.6740    0.0000 C   0  0
   10.7890   -7.3210    0.0000 C   0  0
   10.1110   -7.7910    0.0000 C   0  0
    9.3650   -7.4390    0.0000 C   0  0
    9.2970   -6.6160    0.0000 C   0  0
    8.5510   -6.2640    0.0000 C   0  0
    8.4830   -5.4420    0.0000 C   0  0
    9.1620   -4.9720    0.0000 C   0  0
    9.0940   -4.1500    0.0000 C   0  0
    9.7720   -3.6800    0.0000 C   0  0
   10.5180   -4.0320    0.0000 C   0  0
   11.1960   -3.5620    0.0000 C   0  0
   11.9420   -3.9150    0.0000 C   0  0
   12.6200   -3.4450    0.0000 C   0  0
   13.3660   -3.7970    0.0000 C   0  0
   14.0440   -3.3280    0.0000 C   0  0
   14.7900   -3.6800    0.0000 C   0  0
   14.8580   -4.5020    0.0000 O   0  0
   16.6210    0.1960    0.0000 C   0  0
   16.6890   -0.6260    0.0000 C   0  0
   16.0110   -1.0960    0.0000 C   0  0
   15.2650   -0.7440    0.0000 C   0  0
   15.1970    0.0790    0.0000 C   0  0
   14.4510    0.4310    0.0000 C   0  0
   14.3830    1.2530    0.0000 C   0  0
   15.0610    1.7230    0.0000 C   0  0
   14.9940    2.5450    0.0000 C   0  0
   15.6720    3.0150    0.0000 C   0  0
   16.4180    2.6630    0.0000 C   0  0
   17.0960    3.1330    0.0000 C   0  0
   17.8420    2.7800    0.0000 C   0  0
   17.9100    1.9580    0.0000 C   0  0
   18.6560    1.6060    0.0000 C   0  0
   18.7230    0.7840    0.0000 C   0  0
   18.0450    0.3140    0.0000 C   0  0
   18.1130   -0.5090    0.0000 C   0  0
   17.4350   -0.9780    0.0000 C   0  0
   17.5030   -1.8010    0.0000 C   0  0
   18.2490   -2.1530    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09434

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16107

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.3920   -7.9610    0.0000 C   0  0
   26.3920   -8.7860    0.0000 C   0  0  1  0  0  0
   25.6780   -9.1990    0.0000 C   0  0
   27.1070   -7.5490    0.0000 O   0  0
   24.9640   -8.7860    0.0000 O   0  0
   27.1070   -9.1990    0.0000 O   0  0
   27.1070   -6.7240    0.0000 P   0  0
   26.2820   -6.7240    0.0000 O   0  0
   27.9320   -6.7240    0.0000 O   0  0
   27.1070   -5.8990    0.0000 O   0  0
   27.8220   -5.4860    0.0000 C   0  0
   27.8220   -4.6610    0.0000 C   0  0
   28.5360   -4.2490    0.0000 N   0  0
   22.1060  -11.2610    0.0000 C   0  0
   21.3910  -11.6740    0.0000 C   0  0
   21.3910  -12.4990    0.0000 C   0  0
   20.6770  -12.9110    0.0000 C   0  0
   19.9620  -12.4990    0.0000 C   0  0
   19.2480  -12.9110    0.0000 C   0  0
   18.5330  -12.4990    0.0000 C   0  0
   18.5330  -11.6740    0.0000 C   0  0
   17.8190  -11.2610    0.0000 C   0  0
   17.8190  -10.4360    0.0000 C   0  0
   18.5330  -10.0240    0.0000 C   0  0
   18.5330   -9.1990    0.0000 C   0  0
   19.2480   -8.7860    0.0000 C   0  0
   19.9620   -9.1990    0.0000 C   0  0
   20.6770   -8.7860    0.0000 C   0  0
   21.3910   -9.1990    0.0000 C   0  0
   22.1060   -8.7860    0.0000 C   0  0
   22.8200   -9.1990    0.0000 C   0  0
   23.5350   -8.7860    0.0000 C   0  0
   24.2490   -9.1990    0.0000 C   0  0
   24.2490  -10.0240    0.0000 O   0  0
   42.8250   -9.1990    0.0000 C   0  0
   42.1110   -8.7860    0.0000 C   0  0
   41.3960   -9.1990    0.0000 C   0  0
   40.6820   -8.7860    0.0000 C   0  0
   39.9680   -9.1990    0.0000 C   0  0
   39.2530   -8.7860    0.0000 C   0  0
   38.5390   -9.1990    0.0000 C   0  0
   37.8240   -8.7860    0.0000 C   0  0
   37.1100   -9.1990    0.0000 C   0  0
   36.3950   -8.7860    0.0000 C   0  0
   35.6810   -9.1990    0.0000 C   0  0
   34.9660   -8.7860    0.0000 C   0  0
   34.2520   -9.1990    0.0000 C   0  0
   33.5370   -8.7860    0.0000 C   0  0
   32.8230   -9.1990    0.0000 C   0  0
   32.1080   -8.7860    0.0000 C   0  0
   31.3940   -9.1990    0.0000 C   0  0
   30.6790   -8.7860    0.0000 C   0  0
   29.9650   -9.1990    0.0000 C   0  0
   29.2500   -8.7860    0.0000 C   0  0
   28.5360   -9.1990    0.0000 C   0  0
   27.8220   -8.7860    0.0000 C   0  0
   27.8220   -7.9610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:0)

> <Source_Id>
HMDB09435

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16108

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.8250   -2.9720    0.0000 C   0  0
   27.8250   -2.1470    0.0000 C   0  0  1  0  0  0
   27.1110   -1.7350    0.0000 C   0  0
   27.1110   -3.3850    0.0000 O   0  0
   26.3960   -2.1470    0.0000 O   0  0
   28.5400   -1.7350    0.0000 O   0  0
   27.1110   -4.2100    0.0000 P   0  0
   27.9360   -4.2100    0.0000 O   0  0
   26.2860   -4.2100    0.0000 O   0  0
   27.1110   -5.0350    0.0000 O   0  0
   26.3960   -5.4470    0.0000 C   0  0
   26.3960   -6.2720    0.0000 C   0  0
   25.6820   -6.6850    0.0000 N   0  0
   24.9680   -4.6220    0.0000 C   0  0
   25.6820   -4.2100    0.0000 C   0  0
   25.6820   -3.3850    0.0000 C   0  0
   24.9680   -2.9720    0.0000 C   0  0
   24.2530   -3.3850    0.0000 C   0  0
   24.2530   -4.2100    0.0000 C   0  0
   23.5380   -4.6220    0.0000 C   0  0
   22.8240   -4.2100    0.0000 C   0  0
   22.1100   -4.6220    0.0000 C   0  0
   21.3950   -4.2100    0.0000 C   0  0
   21.3950   -3.3850    0.0000 C   0  0
   20.6810   -2.9720    0.0000 C   0  0
   20.6810   -2.1470    0.0000 C   0  0
   21.3950   -1.7350    0.0000 C   0  0
   22.1100   -2.1470    0.0000 C   0  0
   22.8240   -1.7350    0.0000 C   0  0
   23.5380   -2.1470    0.0000 C   0  0
   24.2530   -1.7350    0.0000 C   0  0
   24.9680   -2.1470    0.0000 C   0  0
   25.6820   -1.7350    0.0000 C   0  0
   25.6820   -0.9100    0.0000 O   0  0
   35.6840    3.2150    0.0000 C   0  0
   36.3990    2.8030    0.0000 C   0  0
   36.3990    1.9780    0.0000 C   0  0
   37.1140    1.5650    0.0000 C   0  0
   37.1140    0.7400    0.0000 C   0  0
   37.8280    0.3280    0.0000 C   0  0
   37.8280   -0.4970    0.0000 C   0  0
   38.5420   -0.9100    0.0000 C   0  0
   38.5420   -1.7350    0.0000 C   0  0
   37.8280   -2.1470    0.0000 C   0  0
   37.1140   -1.7350    0.0000 C   0  0
   36.3990   -2.1470    0.0000 C   0  0
   35.6840   -1.7350    0.0000 C   0  0
   34.9700   -2.1470    0.0000 C   0  0
   34.2560   -1.7350    0.0000 C   0  0
   33.5410   -2.1470    0.0000 C   0  0
   32.8270   -1.7350    0.0000 C   0  0
   32.1120   -2.1470    0.0000 C   0  0
   31.3980   -1.7350    0.0000 C   0  0
   30.6830   -2.1470    0.0000 C   0  0
   29.9690   -1.7350    0.0000 C   0  0
   29.2540   -2.1470    0.0000 C   0  0
   29.2540   -2.9720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:1(13Z))

> <Source_Id>
HMDB09436

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16109

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.9750   -3.0340    0.0000 C   0  0
   27.9750   -2.2090    0.0000 C   0  0  1  0  0  0
   27.2600   -1.7960    0.0000 C   0  0
   27.2600   -3.4460    0.0000 O   0  0
   26.5460   -2.2090    0.0000 O   0  0
   28.6890   -1.7960    0.0000 O   0  0
   27.2600   -4.2720    0.0000 P   0  0
   28.0850   -4.2720    0.0000 O   0  0
   26.4350   -4.2720    0.0000 O   0  0
   27.2600   -5.0960    0.0000 O   0  0
   26.5460   -5.5090    0.0000 C   0  0
   26.5460   -6.3340    0.0000 C   0  0
   25.8310   -6.7460    0.0000 N   0  0
   25.1170   -4.6840    0.0000 C   0  0
   25.8310   -4.2720    0.0000 C   0  0
   25.8310   -3.4460    0.0000 C   0  0
   25.1170   -3.0340    0.0000 C   0  0
   24.4020   -3.4460    0.0000 C   0  0
   24.4020   -4.2720    0.0000 C   0  0
   23.6880   -4.6840    0.0000 C   0  0
   22.9730   -4.2720    0.0000 C   0  0
   22.2590   -4.6840    0.0000 C   0  0
   21.5440   -4.2720    0.0000 C   0  0
   21.5440   -3.4460    0.0000 C   0  0
   20.8300   -3.0340    0.0000 C   0  0
   20.8300   -2.2090    0.0000 C   0  0
   21.5440   -1.7960    0.0000 C   0  0
   22.2590   -2.2090    0.0000 C   0  0
   22.9730   -1.7960    0.0000 C   0  0
   23.6880   -2.2090    0.0000 C   0  0
   24.4020   -1.7960    0.0000 C   0  0
   25.1170   -2.2090    0.0000 C   0  0
   25.8310   -1.7960    0.0000 C   0  0
   25.8310   -0.9720    0.0000 O   0  0
   35.8340    0.6780    0.0000 C   0  0
   36.5480    0.2660    0.0000 C   0  0
   37.2630    0.6780    0.0000 C   0  0
   37.9770    0.2660    0.0000 C   0  0
   38.6920    0.6780    0.0000 C   0  0
   39.4060    0.2660    0.0000 C   0  0
   39.4060   -0.5590    0.0000 C   0  0
   38.6920   -0.9720    0.0000 C   0  0
   38.6920   -1.7960    0.0000 C   0  0
   37.9770   -2.2090    0.0000 C   0  0
   37.2630   -1.7960    0.0000 C   0  0
   36.5480   -2.2090    0.0000 C   0  0
   35.8340   -1.7960    0.0000 C   0  0
   35.1190   -2.2090    0.0000 C   0  0
   34.4050   -1.7960    0.0000 C   0  0
   33.6900   -2.2090    0.0000 C   0  0
   32.9760   -1.7960    0.0000 C   0  0
   32.2610   -2.2090    0.0000 C   0  0
   31.5470   -1.7960    0.0000 C   0  0
   30.8330   -2.2090    0.0000 C   0  0
   30.1180   -1.7960    0.0000 C   0  0
   29.4040   -2.2090    0.0000 C   0  0
   29.4040   -3.0340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09437

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16110

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.9510   -3.2880    0.0000 C   0  0
   26.9510   -2.4620    0.0000 C   0  0  1  0  0  0
   26.2360   -2.0500    0.0000 C   0  0
   26.2360   -3.7000    0.0000 O   0  0
   25.5220   -2.4620    0.0000 O   0  0
   27.6650   -2.0500    0.0000 O   0  0
   26.2360   -4.5250    0.0000 P   0  0
   27.0610   -4.5250    0.0000 O   0  0
   25.4110   -4.5250    0.0000 O   0  0
   26.2360   -5.3500    0.0000 O   0  0
   25.5220   -5.7620    0.0000 C   0  0
   25.5220   -6.5880    0.0000 C   0  0
   24.8070   -7.0000    0.0000 N   0  0
   24.0930   -4.9380    0.0000 C   0  0
   24.8070   -4.5250    0.0000 C   0  0
   24.8070   -3.7000    0.0000 C   0  0
   24.0930   -3.2880    0.0000 C   0  0
   23.3780   -3.7000    0.0000 C   0  0
   23.3780   -4.5250    0.0000 C   0  0
   22.6640   -4.9380    0.0000 C   0  0
   21.9490   -4.5250    0.0000 C   0  0
   21.2350   -4.9380    0.0000 C   0  0
   20.5200   -4.5250    0.0000 C   0  0
   20.5200   -3.7000    0.0000 C   0  0
   19.8060   -3.2880    0.0000 C   0  0
   19.8060   -2.4620    0.0000 C   0  0
   20.5200   -2.0500    0.0000 C   0  0
   21.2350   -2.4620    0.0000 C   0  0
   21.9490   -2.0500    0.0000 C   0  0
   22.6640   -2.4620    0.0000 C   0  0
   23.3780   -2.0500    0.0000 C   0  0
   24.0930   -2.4620    0.0000 C   0  0
   24.8070   -2.0500    0.0000 C   0  0
   24.8070   -1.2250    0.0000 O   0  0
   32.6660   -0.8120    0.0000 C   0  0
   31.9520   -1.2250    0.0000 C   0  0
   31.2370   -0.8120    0.0000 C   0  0
   31.2370    0.0120    0.0000 C   0  0
   30.5230    0.4250    0.0000 C   0  0
   30.5230    1.2500    0.0000 C   0  0
   31.2370    1.6620    0.0000 C   0  0
   31.9520    1.2500    0.0000 C   0  0
   32.6660    1.6620    0.0000 C   0  0
   33.3810    1.2500    0.0000 C   0  0
   33.3810    0.4250    0.0000 C   0  0
   34.0950    0.0120    0.0000 C   0  0
   34.0950   -0.8120    0.0000 C   0  0
   33.3810   -1.2250    0.0000 C   0  0
   33.3810   -2.0500    0.0000 C   0  0
   32.6660   -2.4620    0.0000 C   0  0
   31.9520   -2.0500    0.0000 C   0  0
   31.2370   -2.4620    0.0000 C   0  0
   30.5230   -2.0500    0.0000 C   0  0
   29.8080   -2.4620    0.0000 C   0  0
   29.0940   -2.0500    0.0000 C   0  0
   28.3800   -2.4620    0.0000 C   0  0
   28.3800   -3.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09438

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16111

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.6890   -4.3920    0.0000 C   0  0
   16.9430   -4.0400    0.0000 C   0  0  1  0  0  0
   16.2650   -4.5100    0.0000 C   0  0
   18.3670   -3.9230    0.0000 O   0  0
   15.5180   -4.1580    0.0000 O   0  0
   16.8750   -3.2180    0.0000 O   0  0
   19.1130   -4.2750    0.0000 P   0  0
   19.4650   -3.5290    0.0000 O   0  0
   18.7600   -5.0210    0.0000 O   0  0
   19.8590   -4.6270    0.0000 O   0  0
   20.5370   -4.1580    0.0000 C   0  0
   21.2830   -4.5100    0.0000 C   0  0
   21.9610   -4.0400    0.0000 N   0  0
   12.8740   -6.8590    0.0000 C   0  0
   12.1960   -7.3290    0.0000 C   0  0
   12.2630   -8.1510    0.0000 C   0  0
   11.5850   -8.6210    0.0000 C   0  0
   10.8390   -8.2680    0.0000 C   0  0
   10.1610   -8.7380    0.0000 C   0  0
    9.4150   -8.3860    0.0000 C   0  0
    9.3470   -7.5640    0.0000 C   0  0
    8.6010   -7.2110    0.0000 C   0  0
    8.5340   -6.3890    0.0000 C   0  0
    9.2120   -5.9190    0.0000 C   0  0
    9.1440   -5.0970    0.0000 C   0  0
    9.8220   -4.6270    0.0000 C   0  0
   10.5680   -4.9800    0.0000 C   0  0
   11.2460   -4.5100    0.0000 C   0  0
   11.9920   -4.8620    0.0000 C   0  0
   12.6700   -4.3920    0.0000 C   0  0
   13.4160   -4.7450    0.0000 C   0  0
   14.0940   -4.2750    0.0000 C   0  0
   14.8400   -4.6270    0.0000 C   0  0
   14.9080   -5.4500    0.0000 O   0  0
   12.1960    1.3630    0.0000 C   0  0
   12.8740    1.8330    0.0000 C   0  0
   12.8060    2.6550    0.0000 C   0  0
   13.4840    3.1250    0.0000 C   0  0
   13.4160    3.9470    0.0000 C   0  0
   14.0940    4.4170    0.0000 C   0  0
   14.8400    4.0650    0.0000 C   0  0
   14.9080    3.2420    0.0000 C   0  0
   15.6540    2.8900    0.0000 C   0  0
   15.7220    2.0680    0.0000 C   0  0
   15.0440    1.5980    0.0000 C   0  0
   15.1120    0.7760    0.0000 C   0  0
   14.4340    0.3060    0.0000 C   0  0
   13.6880    0.6580    0.0000 C   0  0
   13.0090    0.1880    0.0000 C   0  0
   13.0770   -0.6340    0.0000 C   0  0
   13.8230   -0.9860    0.0000 C   0  0
   14.5010   -0.5160    0.0000 C   0  0
   15.2470   -0.8690    0.0000 C   0  0
   15.3150   -1.6910    0.0000 C   0  0
   16.0610   -2.0430    0.0000 C   0  0
   16.1290   -2.8660    0.0000 C   0  0
   15.4510   -3.3350    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09439

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16112

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.8650   -3.3440    0.0000 C   0  0
   26.8650   -2.5190    0.0000 C   0  0  1  0  0  0
   26.1510   -2.1060    0.0000 C   0  0
   26.1510   -3.7560    0.0000 O   0  0
   25.4360   -2.5190    0.0000 O   0  0
   27.5800   -2.1060    0.0000 O   0  0
   26.1510   -4.5810    0.0000 P   0  0
   26.9760   -4.5810    0.0000 O   0  0
   25.3260   -4.5810    0.0000 O   0  0
   26.1510   -5.4060    0.0000 O   0  0
   25.4360   -5.8190    0.0000 C   0  0
   25.4360   -6.6440    0.0000 C   0  0
   24.7220   -7.0560    0.0000 N   0  0
   24.0070   -4.9940    0.0000 C   0  0
   24.7220   -4.5810    0.0000 C   0  0
   24.7220   -3.7560    0.0000 C   0  0
   24.0070   -3.3440    0.0000 C   0  0
   23.2930   -3.7560    0.0000 C   0  0
   23.2930   -4.5810    0.0000 C   0  0
   22.5780   -4.9940    0.0000 C   0  0
   21.8640   -4.5810    0.0000 C   0  0
   21.1490   -4.9940    0.0000 C   0  0
   20.4350   -4.5810    0.0000 C   0  0
   20.4350   -3.7560    0.0000 C   0  0
   19.7200   -3.3440    0.0000 C   0  0
   19.7200   -2.5190    0.0000 C   0  0
   20.4350   -2.1060    0.0000 C   0  0
   21.1490   -2.5190    0.0000 C   0  0
   21.8640   -2.1060    0.0000 C   0  0
   22.5780   -2.5190    0.0000 C   0  0
   23.2930   -2.1060    0.0000 C   0  0
   24.0070   -2.5190    0.0000 C   0  0
   24.7220   -2.1060    0.0000 C   0  0
   24.7220   -1.2810    0.0000 O   0  0
   31.1520   -0.8690    0.0000 C   0  0
   30.4380   -1.2810    0.0000 C   0  0
   29.7230   -0.8690    0.0000 C   0  0
   29.7230   -0.0440    0.0000 C   0  0
   30.4380    0.3690    0.0000 C   0  0
   30.4380    1.1940    0.0000 C   0  0
   31.1520    1.6060    0.0000 C   0  0
   31.8660    1.1940    0.0000 C   0  0
   32.5810    1.6060    0.0000 C   0  0
   33.2950    1.1940    0.0000 C   0  0
   33.2950    0.3690    0.0000 C   0  0
   34.0100   -0.0440    0.0000 C   0  0
   34.0100   -0.8690    0.0000 C   0  0
   33.2950   -1.2810    0.0000 C   0  0
   33.2950   -2.1060    0.0000 C   0  0
   32.5810   -2.5190    0.0000 C   0  0
   31.8660   -2.1060    0.0000 C   0  0
   31.1520   -2.5190    0.0000 C   0  0
   30.4380   -2.1060    0.0000 C   0  0
   29.7230   -2.5190    0.0000 C   0  0
   29.0090   -2.1060    0.0000 C   0  0
   28.2940   -2.5190    0.0000 C   0  0
   28.2940   -3.3440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09440

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16113

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.6890   -4.4840    0.0000 C   0  0
   16.9430   -4.1320    0.0000 C   0  0  1  0  0  0
   16.2650   -4.6010    0.0000 C   0  0
   18.3670   -4.0140    0.0000 O   0  0
   15.5180   -4.2490    0.0000 O   0  0
   16.8750   -3.3090    0.0000 O   0  0
   19.1130   -4.3660    0.0000 P   0  0
   19.4650   -3.6200    0.0000 O   0  0
   18.7600   -5.1120    0.0000 O   0  0
   19.8590   -4.7190    0.0000 O   0  0
   20.5370   -4.2490    0.0000 C   0  0
   21.2830   -4.6010    0.0000 C   0  0
   21.9610   -4.1320    0.0000 N   0  0
   12.8740   -6.9500    0.0000 C   0  0
   12.1960   -7.4200    0.0000 C   0  0
   12.2630   -8.2420    0.0000 C   0  0
   11.5850   -8.7120    0.0000 C   0  0
   10.8390   -8.3600    0.0000 C   0  0
   10.1610   -8.8300    0.0000 C   0  0
    9.4150   -8.4770    0.0000 C   0  0
    9.3470   -7.6550    0.0000 C   0  0
    8.6010   -7.3030    0.0000 C   0  0
    8.5340   -6.4810    0.0000 C   0  0
    9.2120   -6.0110    0.0000 C   0  0
    9.1440   -5.1890    0.0000 C   0  0
    9.8220   -4.7190    0.0000 C   0  0
   10.5680   -5.0710    0.0000 C   0  0
   11.2460   -4.6010    0.0000 C   0  0
   11.9920   -4.9540    0.0000 C   0  0
   12.6700   -4.4840    0.0000 C   0  0
   13.4160   -4.8360    0.0000 C   0  0
   14.0940   -4.3660    0.0000 C   0  0
   14.8400   -4.7190    0.0000 C   0  0
   14.9080   -5.5410    0.0000 O   0  0
   11.3820    2.4460    0.0000 C   0  0
   12.0600    2.9160    0.0000 C   0  0
   11.9920    3.7380    0.0000 C   0  0
   12.6700    4.2080    0.0000 C   0  0
   13.4160    3.8560    0.0000 C   0  0
   14.0940    4.3260    0.0000 C   0  0
   14.8400    3.9730    0.0000 C   0  0
   14.9080    3.1510    0.0000 C   0  0
   15.6540    2.7990    0.0000 C   0  0
   15.7220    1.9760    0.0000 C   0  0
   15.0440    1.5060    0.0000 C   0  0
   15.1120    0.6840    0.0000 C   0  0
   14.4340    0.2140    0.0000 C   0  0
   13.6880    0.5670    0.0000 C   0  0
   13.0090    0.0970    0.0000 C   0  0
   13.0770   -0.7250    0.0000 C   0  0
   13.8230   -1.0780    0.0000 C   0  0
   14.5010   -0.6080    0.0000 C   0  0
   15.2470   -0.9600    0.0000 C   0  0
   15.3150   -1.7820    0.0000 C   0  0
   16.0610   -2.1350    0.0000 C   0  0
   16.1290   -2.9570    0.0000 C   0  0
   15.4510   -3.4270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09441

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16114

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   26.4830   -8.2490    0.0000 C   0  0
   26.4830   -9.0740    0.0000 C   0  0  1  0  0  0
   25.7690   -9.4870    0.0000 C   0  0
   27.1980   -7.8370    0.0000 O   0  0
   25.0540   -9.0740    0.0000 O   0  0
   27.1980   -9.4870    0.0000 O   0  0
   27.1980   -7.0120    0.0000 P   0  0
   26.3720   -7.0120    0.0000 O   0  0
   28.0220   -7.0120    0.0000 O   0  0
   27.1980   -6.1870    0.0000 O   0  0
   27.9120   -5.7740    0.0000 C   0  0
   27.9120   -4.9490    0.0000 C   0  0
   28.6260   -4.5370    0.0000 N   0  0
   22.1960  -11.5490    0.0000 C   0  0
   21.4820  -11.9620    0.0000 C   0  0
   21.4820  -12.7870    0.0000 C   0  0
   20.7670  -13.1990    0.0000 C   0  0
   20.0530  -12.7870    0.0000 C   0  0
   19.3380  -13.1990    0.0000 C   0  0
   18.6240  -12.7870    0.0000 C   0  0
   18.6240  -11.9620    0.0000 C   0  0
   17.9090  -11.5490    0.0000 C   0  0
   17.9090  -10.7240    0.0000 C   0  0
   18.6240  -10.3120    0.0000 C   0  0
   18.6240   -9.4870    0.0000 C   0  0
   19.3380   -9.0740    0.0000 C   0  0
   20.0530   -9.4870    0.0000 C   0  0
   20.7670   -9.0740    0.0000 C   0  0
   21.4820   -9.4870    0.0000 C   0  0
   22.1960   -9.0740    0.0000 C   0  0
   22.9110   -9.4870    0.0000 C   0  0
   23.6250   -9.0740    0.0000 C   0  0
   24.3400   -9.4870    0.0000 C   0  0
   24.3400  -10.3120    0.0000 O   0  0
   44.3450   -9.4870    0.0000 C   0  0
   43.6300   -9.0740    0.0000 C   0  0
   42.9160   -9.4870    0.0000 C   0  0
   42.2010   -9.0740    0.0000 C   0  0
   41.4870   -9.4870    0.0000 C   0  0
   40.7720   -9.0740    0.0000 C   0  0
   40.0580   -9.4870    0.0000 C   0  0
   39.3440   -9.0740    0.0000 C   0  0
   38.6290   -9.4870    0.0000 C   0  0
   37.9150   -9.0740    0.0000 C   0  0
   37.2000   -9.4870    0.0000 C   0  0
   36.4860   -9.0740    0.0000 C   0  0
   35.7710   -9.4870    0.0000 C   0  0
   35.0570   -9.0740    0.0000 C   0  0
   34.3420   -9.4870    0.0000 C   0  0
   33.6280   -9.0740    0.0000 C   0  0
   32.9130   -9.4870    0.0000 C   0  0
   32.1990   -9.0740    0.0000 C   0  0
   31.4840   -9.4870    0.0000 C   0  0
   30.7700   -9.0740    0.0000 C   0  0
   30.0550   -9.4870    0.0000 C   0  0
   29.3410   -9.0740    0.0000 C   0  0
   28.6260   -9.4870    0.0000 C   0  0
   27.9120   -9.0740    0.0000 C   0  0
   27.9120   -8.2490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/24:0)

> <Source_Id>
HMDB09442

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16115

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   27.9190   -2.7090    0.0000 C   0  0
   27.9190   -1.8840    0.0000 C   0  0  1  0  0  0
   27.2050   -1.4720    0.0000 C   0  0
   27.2050   -3.1220    0.0000 O   0  0
   26.4900   -1.8840    0.0000 O   0  0
   28.6340   -1.4720    0.0000 O   0  0
   27.2050   -3.9470    0.0000 P   0  0
   28.0300   -3.9470    0.0000 O   0  0
   26.3800   -3.9470    0.0000 O   0  0
   27.2050   -4.7720    0.0000 O   0  0
   26.4900   -5.1840    0.0000 C   0  0
   26.4900   -6.0090    0.0000 C   0  0
   25.7760   -6.4220    0.0000 N   0  0
   25.0620   -4.3590    0.0000 C   0  0
   25.7760   -3.9470    0.0000 C   0  0
   25.7760   -3.1220    0.0000 C   0  0
   25.0620   -2.7090    0.0000 C   0  0
   24.3470   -3.1220    0.0000 C   0  0
   24.3470   -3.9470    0.0000 C   0  0
   23.6330   -4.3590    0.0000 C   0  0
   22.9180   -3.9470    0.0000 C   0  0
   22.2040   -4.3590    0.0000 C   0  0
   21.4890   -3.9470    0.0000 C   0  0
   21.4890   -3.1220    0.0000 C   0  0
   20.7750   -2.7090    0.0000 C   0  0
   20.7750   -1.8840    0.0000 C   0  0
   21.4890   -1.4720    0.0000 C   0  0
   22.2040   -1.8840    0.0000 C   0  0
   22.9180   -1.4720    0.0000 C   0  0
   23.6330   -1.8840    0.0000 C   0  0
   24.3470   -1.4720    0.0000 C   0  0
   25.0620   -1.8840    0.0000 C   0  0
   25.7760   -1.4720    0.0000 C   0  0
   25.7760   -0.6470    0.0000 O   0  0
   37.2080    3.4780    0.0000 C   0  0
   37.9220    3.0660    0.0000 C   0  0
   37.9220    2.2410    0.0000 C   0  0
   38.6360    1.8280    0.0000 C   0  0
   38.6360    1.0030    0.0000 C   0  0
   39.3510    0.5910    0.0000 C   0  0
   39.3510   -0.2340    0.0000 C   0  0
   40.0650   -0.6470    0.0000 C   0  0
   40.0650   -1.4720    0.0000 C   0  0
   39.3510   -1.8840    0.0000 C   0  0
   38.6360   -1.4720    0.0000 C   0  0
   37.9220   -1.8840    0.0000 C   0  0
   37.2080   -1.4720    0.0000 C   0  0
   36.4930   -1.8840    0.0000 C   0  0
   35.7790   -1.4720    0.0000 C   0  0
   35.0640   -1.8840    0.0000 C   0  0
   34.3500   -1.4720    0.0000 C   0  0
   33.6350   -1.8840    0.0000 C   0  0
   32.9210   -1.4720    0.0000 C   0  0
   32.2060   -1.8840    0.0000 C   0  0
   31.4920   -1.4720    0.0000 C   0  0
   30.7770   -1.8840    0.0000 C   0  0
   30.0630   -1.4720    0.0000 C   0  0
   29.3480   -1.8840    0.0000 C   0  0
   29.3480   -2.7090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/24:1(15Z))

> <Source_Id>
HMDB09443

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16116

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   17.6820   -2.1260    0.0000 C   0  0
   16.9360   -1.7740    0.0000 C   0  0  1  0  0  0
   16.2580   -2.2440    0.0000 C   0  0
   18.3610   -1.6560    0.0000 O   0  0
   15.5120   -1.8910    0.0000 O   0  0
   16.8690   -0.9520    0.0000 O   0  0
   19.1070   -2.0090    0.0000 P   0  0
   19.4590   -1.2630    0.0000 O   0  0
   18.7540   -2.7550    0.0000 O   0  0
   19.8520   -2.3610    0.0000 O   0  0
   20.5310   -1.8910    0.0000 C   0  0
   21.2770   -2.2440    0.0000 C   0  0
   21.9550   -1.7740    0.0000 N   0  0
   12.8680   -4.5930    0.0000 C   0  0
   12.1900   -5.0630    0.0000 C   0  0
   12.2570   -5.8850    0.0000 C   0  0
   11.5790   -6.3550    0.0000 C   0  0
   10.8330   -6.0020    0.0000 C   0  0
   10.1550   -6.4720    0.0000 C   0  0
    9.4090   -6.1200    0.0000 C   0  0
    9.3410   -5.2980    0.0000 C   0  0
    8.5950   -4.9450    0.0000 C   0  0
    8.5280   -4.1230    0.0000 C   0  0
    9.2060   -3.6530    0.0000 C   0  0
    9.1380   -2.8310    0.0000 C   0  0
    9.8160   -2.3610    0.0000 C   0  0
   10.5620   -2.7140    0.0000 C   0  0
   11.2400   -2.2440    0.0000 C   0  0
   11.9860   -2.5960    0.0000 C   0  0
   12.6640   -2.1260    0.0000 C   0  0
   13.4100   -2.4790    0.0000 C   0  0
   14.0880   -2.0090    0.0000 C   0  0
   14.8340   -2.3610    0.0000 C   0  0
   14.9020   -3.1830    0.0000 O   0  0
   16.1230   -0.5990    0.0000 C   0  0
   16.0550    0.2230    0.0000 C   0  0
   16.7330    0.6930    0.0000 C   0  0
   17.4790    0.3400    0.0000 C   0  0
   18.1570    0.8100    0.0000 C   0  0
   18.9030    0.4580    0.0000 C   0  0
   19.5810    0.9280    0.0000 C   0  0
   20.3270    0.5750    0.0000 C   0  0
   21.0050    1.0450    0.0000 C   0  0
   21.7510    0.6930    0.0000 C   0  0
   22.4300    1.1630    0.0000 C   0  0
   23.1760    0.8100    0.0000 C   0  0
   23.8540    1.2800    0.0000 C   0  0
   24.6000    0.9280    0.0000 C   0  0
   25.2780    1.3980    0.0000 C   0  0
   26.0240    1.0450    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/dm16:0)

> <Source_Id>
HMDB09444

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16117

> <Molecular_Formula>
C41H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.520291

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.9780   -2.0250    0.0000 C   0  0
   16.2320   -1.6720    0.0000 C   0  0  1  0  0  0
   15.5540   -2.1420    0.0000 C   0  0
   17.6560   -1.5550    0.0000 O   0  0
   14.8080   -1.7900    0.0000 O   0  0
   16.1650   -0.8500    0.0000 O   0  0
   18.4020   -1.9070    0.0000 P   0  0
   18.7550   -1.1610    0.0000 O   0  0
   18.0500   -2.6530    0.0000 O   0  0
   19.1480   -2.2600    0.0000 O   0  0
   19.8270   -1.7900    0.0000 C   0  0
   20.5730   -2.1420    0.0000 C   0  0
   21.2510   -1.6720    0.0000 N   0  0
   12.1640   -4.4910    0.0000 C   0  0
   11.4850   -4.9610    0.0000 C   0  0
   11.5530   -5.7840    0.0000 C   0  0
   10.8750   -6.2530    0.0000 C   0  0
   10.1290   -5.9010    0.0000 C   0  0
    9.4510   -6.3710    0.0000 C   0  0
    8.7050   -6.0180    0.0000 C   0  0
    8.6370   -5.1960    0.0000 C   0  0
    7.8910   -4.8440    0.0000 C   0  0
    7.8230   -4.0220    0.0000 C   0  0
    8.5020   -3.5520    0.0000 C   0  0
    8.4340   -2.7300    0.0000 C   0  0
    9.1120   -2.2600    0.0000 C   0  0
    9.8580   -2.6120    0.0000 C   0  0
   10.5360   -2.1420    0.0000 C   0  0
   11.2820   -2.4950    0.0000 C   0  0
   11.9600   -2.0250    0.0000 C   0  0
   12.7060   -2.3770    0.0000 C   0  0
   13.3840   -1.9070    0.0000 C   0  0
   14.1300   -2.2600    0.0000 C   0  0
   14.1980   -3.0820    0.0000 O   0  0
   15.4190   -0.4980    0.0000 C   0  0
   15.3510    0.3240    0.0000 C   0  0
   16.0290    0.7940    0.0000 C   0  0
   16.7750    0.4420    0.0000 C   0  0
   17.4530    0.9120    0.0000 C   0  0
   18.1990    0.5590    0.0000 C   0  0
   18.8770    1.0290    0.0000 C   0  0
   19.6230    0.6770    0.0000 C   0  0
   20.3010    1.1470    0.0000 C   0  0
   21.0470    0.7940    0.0000 C   0  0
   21.7250    1.2640    0.0000 C   0  0
   22.4710    0.9120    0.0000 C   0  0
   23.1500    1.3820    0.0000 C   0  0
   23.8960    1.0290    0.0000 C   0  0
   24.5740    1.4990    0.0000 C   0  0
   25.3200    1.1470    0.0000 C   0  0
   25.9980    1.6160    0.0000 C   0  0
   26.7440    1.2640    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/dm18:0)

> <Source_Id>
HMDB09445

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16118

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.4690   -3.2710    0.0000 C   0  0
   16.7230   -2.9180    0.0000 C   0  0  1  0  0  0
   16.0450   -3.3880    0.0000 C   0  0
   18.1470   -2.8010    0.0000 O   0  0
   15.2990   -3.0360    0.0000 O   0  0
   16.6550   -2.0960    0.0000 O   0  0
   18.8930   -3.1530    0.0000 P   0  0
   19.2450   -2.4070    0.0000 O   0  0
   18.5400   -3.8990    0.0000 O   0  0
   19.6390   -3.5060    0.0000 O   0  0
   20.3170   -3.0360    0.0000 C   0  0
   21.0630   -3.3880    0.0000 C   0  0
   21.7410   -2.9180    0.0000 N   0  0
   12.6540   -5.7370    0.0000 C   0  0
   11.9760   -6.2070    0.0000 C   0  0
   12.0440   -7.0300    0.0000 C   0  0
   11.3650   -7.4990    0.0000 C   0  0
   10.6200   -7.1470    0.0000 C   0  0
    9.9410   -7.6170    0.0000 C   0  0
    9.1950   -7.2640    0.0000 C   0  0
    9.1280   -6.4420    0.0000 C   0  0
    8.3820   -6.0900    0.0000 C   0  0
    8.3140   -5.2680    0.0000 C   0  0
    8.9920   -4.7980    0.0000 C   0  0
    8.9240   -3.9760    0.0000 C   0  0
    9.6020   -3.5060    0.0000 C   0  0
   10.3480   -3.8580    0.0000 C   0  0
   11.0260   -3.3880    0.0000 C   0  0
   11.7720   -3.7410    0.0000 C   0  0
   12.4500   -3.2710    0.0000 C   0  0
   13.1960   -3.6230    0.0000 C   0  0
   13.8750   -3.1530    0.0000 C   0  0
   14.6200   -3.5060    0.0000 C   0  0
   14.6880   -4.3280    0.0000 O   0  0
   15.9090   -1.7440    0.0000 C   0  0
   15.8410   -0.9220    0.0000 C   0  0
   16.5190   -0.4520    0.0000 C   0  0
   16.4520    0.3700    0.0000 C   0  0
   17.1300    0.8400    0.0000 C   0  0
   17.0620    1.6620    0.0000 C   0  0
   17.7400    2.1320    0.0000 C   0  0
   17.6720    2.9540    0.0000 C   0  0
   18.3500    3.4240    0.0000 C   0  0
   18.2820    4.2460    0.0000 C   0  0
   18.9610    4.7160    0.0000 C   0  0
   19.7070    4.3640    0.0000 C   0  0
   19.7740    3.5420    0.0000 C   0  0
   19.0960    3.0720    0.0000 C   0  0
   19.1640    2.2500    0.0000 C   0  0
   18.4860    1.7800    0.0000 C   0  0
   18.5540    0.9580    0.0000 C   0  0
   17.8760    0.4880    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Source_Id>
HMDB09446

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16119

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.7960   -3.0010    0.0000 C   0  0
   17.0500   -2.6490    0.0000 C   0  0  1  0  0  0
   16.3720   -3.1190    0.0000 C   0  0
   18.4740   -2.5310    0.0000 O   0  0
   15.6260   -2.7660    0.0000 O   0  0
   16.9820   -1.8270    0.0000 O   0  0
   19.2200   -2.8840    0.0000 P   0  0
   19.5720   -2.1380    0.0000 O   0  0
   18.8670   -3.6300    0.0000 O   0  0
   19.9660   -3.2360    0.0000 O   0  0
   20.6440   -2.7660    0.0000 C   0  0
   21.3900   -3.1190    0.0000 C   0  0
   22.0680   -2.6490    0.0000 N   0  0
   12.9810   -5.4680    0.0000 C   0  0
   12.3030   -5.9380    0.0000 C   0  0
   12.3700   -6.7600    0.0000 C   0  0
   11.6920   -7.2300    0.0000 C   0  0
   10.9460   -6.8770    0.0000 C   0  0
   10.2680   -7.3470    0.0000 C   0  0
    9.5220   -6.9950    0.0000 C   0  0
    9.4540   -6.1730    0.0000 C   0  0
    8.7080   -5.8200    0.0000 C   0  0
    8.6410   -4.9980    0.0000 C   0  0
    9.3190   -4.5280    0.0000 C   0  0
    9.2510   -3.7060    0.0000 C   0  0
    9.9290   -3.2360    0.0000 C   0  0
   10.6750   -3.5880    0.0000 C   0  0
   11.3530   -3.1190    0.0000 C   0  0
   12.0990   -3.4710    0.0000 C   0  0
   12.7770   -3.0010    0.0000 C   0  0
   13.5230   -3.3540    0.0000 C   0  0
   14.2010   -2.8840    0.0000 C   0  0
   14.9470   -3.2360    0.0000 C   0  0
   15.0150   -4.0580    0.0000 O   0  0
   16.2360   -1.4740    0.0000 C   0  0
   16.1680   -0.6520    0.0000 C   0  0
   16.8460   -0.1820    0.0000 C   0  0
   16.7780    0.6400    0.0000 C   0  0
   17.4560    1.1100    0.0000 C   0  0
   17.3890    1.9320    0.0000 C   0  0
   18.0670    2.4020    0.0000 C   0  0
   17.9990    3.2240    0.0000 C   0  0
   18.6770    3.6940    0.0000 C   0  0
   19.4230    3.3420    0.0000 C   0  0
   19.4910    2.5190    0.0000 C   0  0
   18.8130    2.0500    0.0000 C   0  0
   18.8810    1.2270    0.0000 C   0  0
   18.2020    0.7580    0.0000 C   0  0
   18.2700   -0.0650    0.0000 C   0  0
   17.5920   -0.5350    0.0000 C   0  0
   17.6600   -1.3570    0.0000 C   0  0
   18.4060   -1.7090    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:4(8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Source_Id>
HMDB09447

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:4(8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16120

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   24.4530   -6.9390    0.0000 C   0  0
   24.4530   -7.7640    0.0000 C   0  0  1  0  0  0
   23.7380   -8.1760    0.0000 C   0  0
   25.1670   -6.5260    0.0000 O   0  0
   23.0240   -7.7640    0.0000 O   0  0
   25.1670   -8.1760    0.0000 O   0  0
   25.1670   -5.7010    0.0000 P   0  0
   24.3420   -5.7010    0.0000 O   0  0
   25.9920   -5.7010    0.0000 O   0  0
   25.1670   -4.8760    0.0000 O   0  0
   25.8820   -4.4640    0.0000 C   0  0
   25.8820   -3.6390    0.0000 C   0  0
   26.5960   -3.2260    0.0000 N   0  0
   24.4530  -12.7140    0.0000 C   0  0
   24.4530  -11.8890    0.0000 C   0  0
   23.7380  -11.4760    0.0000 C   0  0
   23.7380  -10.6510    0.0000 C   0  0
   24.4530  -10.2390    0.0000 C   0  0
   24.4530   -9.4140    0.0000 C   0  0
   23.7380   -9.0010    0.0000 C   0  0
   23.0240   -9.4140    0.0000 C   0  0
   23.0240  -10.2390    0.0000 C   0  0
   22.3090  -10.6510    0.0000 C   0  0
   21.5950  -10.2390    0.0000 C   0  0
   20.8800  -10.6510    0.0000 C   0  0
   20.1660  -10.2390    0.0000 C   0  0
   20.1660   -9.4140    0.0000 C   0  0
   19.4510   -9.0010    0.0000 C   0  0
   19.4510   -8.1760    0.0000 C   0  0
   20.1660   -7.7640    0.0000 C   0  0
   20.8800   -8.1760    0.0000 C   0  0
   21.5950   -7.7640    0.0000 C   0  0
   22.3090   -8.1760    0.0000 C   0  0
   22.3090   -9.0010    0.0000 O   0  0
   35.1700   -8.1760    0.0000 C   0  0
   34.4550   -7.7640    0.0000 C   0  0
   33.7410   -8.1760    0.0000 C   0  0
   33.0260   -7.7640    0.0000 C   0  0
   32.3120   -8.1760    0.0000 C   0  0
   31.5970   -7.7640    0.0000 C   0  0
   30.8830   -8.1760    0.0000 C   0  0
   30.1680   -7.7640    0.0000 C   0  0
   29.4540   -8.1760    0.0000 C   0  0
   28.7390   -7.7640    0.0000 C   0  0
   28.0250   -8.1760    0.0000 C   0  0
   27.3100   -7.7640    0.0000 C   0  0
   26.5960   -8.1760    0.0000 C   0  0
   25.8820   -7.7640    0.0000 C   0  0
   25.8820   -6.9390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/14:0)

> <Source_Id>
HMDB09448

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16121

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   22.8310   -5.4940    0.0000 C   0  0
   22.8310   -4.6690    0.0000 C   0  0  1  0  0  0
   22.1160   -4.2570    0.0000 C   0  0
   22.1160   -5.9070    0.0000 O   0  0
   21.4020   -4.6690    0.0000 O   0  0
   23.5450   -4.2570    0.0000 O   0  0
   22.1160   -6.7320    0.0000 P   0  0
   22.9410   -6.7320    0.0000 O   0  0
   21.2910   -6.7320    0.0000 O   0  0
   22.1160   -7.5570    0.0000 O   0  0
   21.4020   -7.9690    0.0000 C   0  0
   21.4020   -8.7940    0.0000 C   0  0
   20.6870   -9.2070    0.0000 N   0  0
   19.2580   -5.9070    0.0000 C   0  0
   19.9730   -5.4940    0.0000 C   0  0
   20.6870   -5.9070    0.0000 C   0  0
   20.6870   -6.7320    0.0000 C   0  0
   19.9730   -7.1440    0.0000 C   0  0
   19.9730   -7.9690    0.0000 C   0  0
   19.2580   -8.3820    0.0000 C   0  0
   18.5440   -7.9690    0.0000 C   0  0
   17.8290   -8.3820    0.0000 C   0  0
   17.1150   -7.9690    0.0000 C   0  0
   17.1150   -7.1440    0.0000 C   0  0
   16.4000   -6.7320    0.0000 C   0  0
   16.4000   -5.9070    0.0000 C   0  0
   17.1150   -5.4940    0.0000 C   0  0
   17.1150   -4.6690    0.0000 C   0  0
   17.8290   -4.2570    0.0000 C   0  0
   18.5440   -4.6690    0.0000 C   0  0
   19.2580   -4.2570    0.0000 C   0  0
   19.9730   -4.6690    0.0000 C   0  0
   20.6870   -4.2570    0.0000 C   0  0
   20.6870   -3.4320    0.0000 O   0  0
   29.2610   -1.7820    0.0000 C   0  0
   29.9750   -2.1940    0.0000 C   0  0
   29.9750   -3.0190    0.0000 C   0  0
   30.6900   -3.4320    0.0000 C   0  0
   30.6900   -4.2570    0.0000 C   0  0
   29.9750   -4.6690    0.0000 C   0  0
   29.2610   -4.2570    0.0000 C   0  0
   28.5460   -4.6690    0.0000 C   0  0
   27.8320   -4.2570    0.0000 C   0  0
   27.1180   -4.6690    0.0000 C   0  0
   26.4030   -4.2570    0.0000 C   0  0
   25.6880   -4.6690    0.0000 C   0  0
   24.9740   -4.2570    0.0000 C   0  0
   24.2600   -4.6690    0.0000 C   0  0
   24.2600   -5.4940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))

> <Source_Id>
HMDB09449

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16122

> <Molecular_Formula>
C39H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.452606

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   23.1420   -5.4050    0.0000 C   0  0
   23.1420   -4.5800    0.0000 C   0  0  1  0  0  0
   22.4270   -4.1670    0.0000 C   0  0
   22.4270   -5.8170    0.0000 O   0  0
   21.7130   -4.5800    0.0000 O   0  0
   23.8560   -4.1670    0.0000 O   0  0
   22.4270   -6.6420    0.0000 P   0  0
   23.2520   -6.6420    0.0000 O   0  0
   21.6020   -6.6420    0.0000 O   0  0
   22.4270   -7.4670    0.0000 O   0  0
   21.7130   -7.8800    0.0000 C   0  0
   21.7130   -8.7050    0.0000 C   0  0
   20.9980   -9.1170    0.0000 N   0  0
   19.5690   -5.8170    0.0000 C   0  0
   20.2840   -5.4050    0.0000 C   0  0
   20.9980   -5.8170    0.0000 C   0  0
   20.9980   -6.6420    0.0000 C   0  0
   20.2840   -7.0550    0.0000 C   0  0
   20.2840   -7.8800    0.0000 C   0  0
   19.5690   -8.2920    0.0000 C   0  0
   18.8550   -7.8800    0.0000 C   0  0
   18.1400   -8.2920    0.0000 C   0  0
   17.4260   -7.8800    0.0000 C   0  0
   17.4260   -7.0550    0.0000 C   0  0
   16.7110   -6.6420    0.0000 C   0  0
   16.7110   -5.8170    0.0000 C   0  0
   17.4260   -5.4050    0.0000 C   0  0
   17.4260   -4.5800    0.0000 C   0  0
   18.1400   -4.1670    0.0000 C   0  0
   18.8550   -4.5800    0.0000 C   0  0
   19.5690   -4.1670    0.0000 C   0  0
   20.2840   -4.5800    0.0000 C   0  0
   20.9980   -4.1670    0.0000 C   0  0
   20.9980   -3.3420    0.0000 O   0  0
   34.5730   -4.5800    0.0000 C   0  0
   33.8590   -4.1670    0.0000 C   0  0
   33.1440   -4.5800    0.0000 C   0  0
   32.4300   -4.1670    0.0000 C   0  0
   31.7150   -4.5800    0.0000 C   0  0
   31.0010   -4.1670    0.0000 C   0  0
   30.2860   -4.5800    0.0000 C   0  0
   29.5720   -4.1670    0.0000 C   0  0
   28.8570   -4.5800    0.0000 C   0  0
   28.1430   -4.1670    0.0000 C   0  0
   27.4280   -4.5800    0.0000 C   0  0
   26.7140   -4.1670    0.0000 C   0  0
   26.0000   -4.5800    0.0000 C   0  0
   25.2850   -4.1670    0.0000 C   0  0
   24.5710   -4.5800    0.0000 C   0  0
   24.5710   -5.4050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 49  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

> <Source_Id>
HMDB09450

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16123

> <Molecular_Formula>
C40H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.5590   -7.1730    0.0000 C   0  0
   24.5590   -7.9980    0.0000 C   0  0  1  0  0  0
   23.8440   -8.4100    0.0000 C   0  0
   25.2730   -6.7600    0.0000 O   0  0
   23.1300   -7.9980    0.0000 O   0  0
   25.2730   -8.4100    0.0000 O   0  0
   25.2730   -5.9350    0.0000 P   0  0
   24.4480   -5.9350    0.0000 O   0  0
   26.0980   -5.9350    0.0000 O   0  0
   25.2730   -5.1100    0.0000 O   0  0
   25.9880   -4.6980    0.0000 C   0  0
   25.9880   -3.8730    0.0000 C   0  0
   26.7020   -3.4600    0.0000 N   0  0
   24.5590  -12.9480    0.0000 C   0  0
   24.5590  -12.1230    0.0000 C   0  0
   23.8440  -11.7100    0.0000 C   0  0
   23.8440  -10.8850    0.0000 C   0  0
   24.5590  -10.4730    0.0000 C   0  0
   24.5590   -9.6480    0.0000 C   0  0
   23.8440   -9.2350    0.0000 C   0  0
   23.1300   -9.6480    0.0000 C   0  0
   23.1300  -10.4730    0.0000 C   0  0
   22.4150  -10.8850    0.0000 C   0  0
   21.7010  -10.4730    0.0000 C   0  0
   20.9860  -10.8850    0.0000 C   0  0
   20.2720  -10.4730    0.0000 C   0  0
   20.2720   -9.6480    0.0000 C   0  0
   19.5570   -9.2350    0.0000 C   0  0
   19.5570   -8.4100    0.0000 C   0  0
   20.2720   -7.9980    0.0000 C   0  0
   20.9860   -8.4100    0.0000 C   0  0
   21.7010   -7.9980    0.0000 C   0  0
   22.4150   -8.4100    0.0000 C   0  0
   22.4150   -9.2350    0.0000 O   0  0
   36.7050   -8.4100    0.0000 C   0  0
   35.9900   -7.9980    0.0000 C   0  0
   35.2760   -8.4100    0.0000 C   0  0
   34.5610   -7.9980    0.0000 C   0  0
   33.8470   -8.4100    0.0000 C   0  0
   33.1320   -7.9980    0.0000 C   0  0
   32.4180   -8.4100    0.0000 C   0  0
   31.7030   -7.9980    0.0000 C   0  0
   30.9890   -8.4100    0.0000 C   0  0
   30.2740   -7.9980    0.0000 C   0  0
   29.5600   -8.4100    0.0000 C   0  0
   28.8450   -7.9980    0.0000 C   0  0
   28.1310   -8.4100    0.0000 C   0  0
   27.4160   -7.9980    0.0000 C   0  0
   26.7020   -8.4100    0.0000 C   0  0
   25.9880   -7.9980    0.0000 C   0  0
   25.9880   -7.1730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB09451

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16124

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   22.6940   -5.2450    0.0000 C   0  0
   22.6940   -4.4200    0.0000 C   0  0  1  0  0  0
   21.9790   -4.0070    0.0000 C   0  0
   21.9790   -5.6570    0.0000 O   0  0
   21.2650   -4.4200    0.0000 O   0  0
   23.4080   -4.0070    0.0000 O   0  0
   21.9790   -6.4820    0.0000 P   0  0
   22.8040   -6.4820    0.0000 O   0  0
   21.1540   -6.4820    0.0000 O   0  0
   21.9790   -7.3070    0.0000 O   0  0
   21.2650   -7.7200    0.0000 C   0  0
   21.2650   -8.5450    0.0000 C   0  0
   20.5500   -8.9570    0.0000 N   0  0
   19.1220   -5.6570    0.0000 C   0  0
   19.8360   -5.2450    0.0000 C   0  0
   20.5500   -5.6570    0.0000 C   0  0
   20.5500   -6.4820    0.0000 C   0  0
   19.8360   -6.8950    0.0000 C   0  0
   19.8360   -7.7200    0.0000 C   0  0
   19.1220   -8.1320    0.0000 C   0  0
   18.4070   -7.7200    0.0000 C   0  0
   17.6930   -8.1320    0.0000 C   0  0
   16.9780   -7.7200    0.0000 C   0  0
   16.9780   -6.8950    0.0000 C   0  0
   16.2640   -6.4820    0.0000 C   0  0
   16.2640   -5.6570    0.0000 C   0  0
   16.9780   -5.2450    0.0000 C   0  0
   16.9780   -4.4200    0.0000 C   0  0
   17.6930   -4.0070    0.0000 C   0  0
   18.4070   -4.4200    0.0000 C   0  0
   19.1220   -4.0070    0.0000 C   0  0
   19.8360   -4.4200    0.0000 C   0  0
   20.5500   -4.0070    0.0000 C   0  0
   20.5500   -3.1820    0.0000 O   0  0
   28.4100   -0.2950    0.0000 C   0  0
   29.1240   -0.7070    0.0000 C   0  0
   29.1240   -1.5320    0.0000 C   0  0
   29.8390   -1.9450    0.0000 C   0  0
   29.8390   -2.7700    0.0000 C   0  0
   30.5530   -3.1820    0.0000 C   0  0
   30.5530   -4.0070    0.0000 C   0  0
   29.8390   -4.4200    0.0000 C   0  0
   29.1240   -4.0070    0.0000 C   0  0
   28.4100   -4.4200    0.0000 C   0  0
   27.6950   -4.0070    0.0000 C   0  0
   26.9810   -4.4200    0.0000 C   0  0
   26.2660   -4.0070    0.0000 C   0  0
   25.5520   -4.4200    0.0000 C   0  0
   24.8370   -4.0070    0.0000 C   0  0
   24.1230   -4.4200    0.0000 C   0  0
   24.1230   -5.2450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))

> <Source_Id>
HMDB09452

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16125

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.6500   -7.4160    0.0000 C   0  0
   24.6500   -8.2410    0.0000 C   0  0  1  0  0  0
   23.9350   -8.6530    0.0000 C   0  0
   25.3640   -7.0030    0.0000 O   0  0
   23.2210   -8.2410    0.0000 O   0  0
   25.3640   -8.6530    0.0000 O   0  0
   25.3640   -6.1780    0.0000 P   0  0
   24.5390   -6.1780    0.0000 O   0  0
   26.1890   -6.1780    0.0000 O   0  0
   25.3640   -5.3530    0.0000 O   0  0
   26.0780   -4.9410    0.0000 C   0  0
   26.0780   -4.1160    0.0000 C   0  0
   26.7930   -3.7030    0.0000 N   0  0
   24.6500  -13.1910    0.0000 C   0  0
   24.6500  -12.3660    0.0000 C   0  0
   23.9350  -11.9530    0.0000 C   0  0
   23.9350  -11.1280    0.0000 C   0  0
   24.6500  -10.7160    0.0000 C   0  0
   24.6500   -9.8910    0.0000 C   0  0
   23.9350   -9.4780    0.0000 C   0  0
   23.2210   -9.8910    0.0000 C   0  0
   23.2210  -10.7160    0.0000 C   0  0
   22.5060  -11.1280    0.0000 C   0  0
   21.7920  -10.7160    0.0000 C   0  0
   21.0770  -11.1280    0.0000 C   0  0
   20.3630  -10.7160    0.0000 C   0  0
   20.3630   -9.8910    0.0000 C   0  0
   19.6480   -9.4780    0.0000 C   0  0
   19.6480   -8.6530    0.0000 C   0  0
   20.3630   -8.2410    0.0000 C   0  0
   21.0770   -8.6530    0.0000 C   0  0
   21.7920   -8.2410    0.0000 C   0  0
   22.5060   -8.6530    0.0000 C   0  0
   22.5060   -9.4780    0.0000 O   0  0
   38.2240   -8.6530    0.0000 C   0  0
   37.5100   -8.2410    0.0000 C   0  0
   36.7960   -8.6530    0.0000 C   0  0
   36.0810   -8.2410    0.0000 C   0  0
   35.3670   -8.6530    0.0000 C   0  0
   34.6520   -8.2410    0.0000 C   0  0
   33.9380   -8.6530    0.0000 C   0  0
   33.2230   -8.2410    0.0000 C   0  0
   32.5090   -8.6530    0.0000 C   0  0
   31.7940   -8.2410    0.0000 C   0  0
   31.0800   -8.6530    0.0000 C   0  0
   30.3650   -8.2410    0.0000 C   0  0
   29.6510   -8.6530    0.0000 C   0  0
   28.9360   -8.2410    0.0000 C   0  0
   28.2220   -8.6530    0.0000 C   0  0
   27.5070   -8.2410    0.0000 C   0  0
   26.7930   -8.6530    0.0000 C   0  0
   26.0780   -8.2410    0.0000 C   0  0
   26.0780   -7.4160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB09453

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16126

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.8120   -5.0010    0.0000 C   0  0
   22.8120   -4.1760    0.0000 C   0  0  1  0  0  0
   22.0980   -3.7630    0.0000 C   0  0
   22.0980   -5.4130    0.0000 O   0  0
   21.3830   -4.1760    0.0000 O   0  0
   23.5270   -3.7630    0.0000 O   0  0
   22.0980   -6.2380    0.0000 P   0  0
   22.9230   -6.2380    0.0000 O   0  0
   21.2730   -6.2380    0.0000 O   0  0
   22.0980   -7.0630    0.0000 O   0  0
   21.3830   -7.4760    0.0000 C   0  0
   21.3830   -8.3010    0.0000 C   0  0
   20.6690   -8.7130    0.0000 N   0  0
   19.2400   -5.4130    0.0000 C   0  0
   19.9540   -5.0010    0.0000 C   0  0
   20.6690   -5.4130    0.0000 C   0  0
   20.6690   -6.2380    0.0000 C   0  0
   19.9540   -6.6510    0.0000 C   0  0
   19.9540   -7.4760    0.0000 C   0  0
   19.2400   -7.8880    0.0000 C   0  0
   18.5250   -7.4760    0.0000 C   0  0
   17.8110   -7.8880    0.0000 C   0  0
   17.0960   -7.4760    0.0000 C   0  0
   17.0960   -6.6510    0.0000 C   0  0
   16.3820   -6.2380    0.0000 C   0  0
   16.3820   -5.4130    0.0000 C   0  0
   17.0960   -5.0010    0.0000 C   0  0
   17.0960   -4.1760    0.0000 C   0  0
   17.8110   -3.7630    0.0000 C   0  0
   18.5250   -4.1760    0.0000 C   0  0
   19.2400   -3.7630    0.0000 C   0  0
   19.9540   -4.1760    0.0000 C   0  0
   20.6690   -3.7630    0.0000 C   0  0
   20.6690   -2.9380    0.0000 O   0  0
   29.9570   -0.0510    0.0000 C   0  0
   30.6710   -0.4630    0.0000 C   0  0
   30.6710   -1.2880    0.0000 C   0  0
   31.3860   -1.7010    0.0000 C   0  0
   31.3860   -2.5260    0.0000 C   0  0
   32.1000   -2.9380    0.0000 C   0  0
   32.1000   -3.7630    0.0000 C   0  0
   31.3860   -4.1760    0.0000 C   0  0
   30.6710   -3.7630    0.0000 C   0  0
   29.9570   -4.1760    0.0000 C   0  0
   29.2420   -3.7630    0.0000 C   0  0
   28.5280   -4.1760    0.0000 C   0  0
   27.8140   -3.7630    0.0000 C   0  0
   27.0990   -4.1760    0.0000 C   0  0
   26.3840   -3.7630    0.0000 C   0  0
   25.6700   -4.1760    0.0000 C   0  0
   24.9560   -3.7630    0.0000 C   0  0
   24.2410   -4.1760    0.0000 C   0  0
   24.2410   -5.0010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB09454

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16127

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.4680   -4.9870    0.0000 C   0  0
   22.4680   -4.1620    0.0000 C   0  0  1  0  0  0
   21.7540   -3.7500    0.0000 C   0  0
   21.7540   -5.4000    0.0000 O   0  0
   21.0400   -4.1620    0.0000 O   0  0
   23.1830   -3.7500    0.0000 O   0  0
   21.7540   -6.2250    0.0000 P   0  0
   22.5790   -6.2250    0.0000 O   0  0
   20.9290   -6.2250    0.0000 O   0  0
   21.7540   -7.0500    0.0000 O   0  0
   21.0400   -7.4620    0.0000 C   0  0
   21.0400   -8.2870    0.0000 C   0  0
   20.3250   -8.7000    0.0000 N   0  0
   18.8960   -5.4000    0.0000 C   0  0
   19.6100   -4.9870    0.0000 C   0  0
   20.3250   -5.4000    0.0000 C   0  0
   20.3250   -6.2250    0.0000 C   0  0
   19.6100   -6.6370    0.0000 C   0  0
   19.6100   -7.4620    0.0000 C   0  0
   18.8960   -7.8750    0.0000 C   0  0
   18.1820   -7.4620    0.0000 C   0  0
   17.4670   -7.8750    0.0000 C   0  0
   16.7530   -7.4620    0.0000 C   0  0
   16.7530   -6.6370    0.0000 C   0  0
   16.0380   -6.2250    0.0000 C   0  0
   16.0380   -5.4000    0.0000 C   0  0
   16.7530   -4.9870    0.0000 C   0  0
   16.7530   -4.1620    0.0000 C   0  0
   17.4670   -3.7500    0.0000 C   0  0
   18.1820   -4.1620    0.0000 C   0  0
   18.8960   -3.7500    0.0000 C   0  0
   19.6100   -4.1620    0.0000 C   0  0
   20.3250   -3.7500    0.0000 C   0  0
   20.3250   -2.9250    0.0000 O   0  0
   27.4700    1.2000    0.0000 C   0  0
   28.1840    0.7880    0.0000 C   0  0
   28.1840   -0.0370    0.0000 C   0  0
   28.8990   -0.4500    0.0000 C   0  0
   28.8990   -1.2750    0.0000 C   0  0
   29.6130   -1.6870    0.0000 C   0  0
   29.6130   -2.5120    0.0000 C   0  0
   30.3280   -2.9250    0.0000 C   0  0
   30.3280   -3.7500    0.0000 C   0  0
   29.6130   -4.1620    0.0000 C   0  0
   28.8990   -3.7500    0.0000 C   0  0
   28.1840   -4.1620    0.0000 C   0  0
   27.4700   -3.7500    0.0000 C   0  0
   26.7550   -4.1620    0.0000 C   0  0
   26.0410   -3.7500    0.0000 C   0  0
   25.3260   -4.1620    0.0000 C   0  0
   24.6120   -3.7500    0.0000 C   0  0
   23.8970   -4.1620    0.0000 C   0  0
   23.8970   -4.9870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))

> <Source_Id>
HMDB09455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16128

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.6290   -5.0540    0.0000 C   0  0
   22.6290   -4.2280    0.0000 C   0  0  1  0  0  0
   21.9140   -3.8160    0.0000 C   0  0
   21.9140   -5.4660    0.0000 O   0  0
   21.2000   -4.2280    0.0000 O   0  0
   23.3430   -3.8160    0.0000 O   0  0
   21.9140   -6.2910    0.0000 P   0  0
   22.7390   -6.2910    0.0000 O   0  0
   21.0890   -6.2910    0.0000 O   0  0
   21.9140   -7.1160    0.0000 O   0  0
   21.2000   -7.5280    0.0000 C   0  0
   21.2000   -8.3540    0.0000 C   0  0
   20.4850   -8.7660    0.0000 N   0  0
   19.0560   -5.4660    0.0000 C   0  0
   19.7710   -5.0540    0.0000 C   0  0
   20.4850   -5.4660    0.0000 C   0  0
   20.4850   -6.2910    0.0000 C   0  0
   19.7710   -6.7040    0.0000 C   0  0
   19.7710   -7.5280    0.0000 C   0  0
   19.0560   -7.9410    0.0000 C   0  0
   18.3420   -7.5280    0.0000 C   0  0
   17.6280   -7.9410    0.0000 C   0  0
   16.9130   -7.5280    0.0000 C   0  0
   16.9130   -6.7040    0.0000 C   0  0
   16.1990   -6.2910    0.0000 C   0  0
   16.1990   -5.4660    0.0000 C   0  0
   16.9130   -5.0540    0.0000 C   0  0
   16.9130   -4.2280    0.0000 C   0  0
   17.6280   -3.8160    0.0000 C   0  0
   18.3420   -4.2280    0.0000 C   0  0
   19.0560   -3.8160    0.0000 C   0  0
   19.7710   -4.2280    0.0000 C   0  0
   20.4850   -3.8160    0.0000 C   0  0
   20.4850   -2.9910    0.0000 O   0  0
   27.6300   -1.3410    0.0000 C   0  0
   28.3450   -1.7540    0.0000 C   0  0
   29.0590   -1.3410    0.0000 C   0  0
   29.7740   -1.7540    0.0000 C   0  0
   30.4880   -1.3410    0.0000 C   0  0
   31.2020   -1.7540    0.0000 C   0  0
   31.2020   -2.5780    0.0000 C   0  0
   30.4880   -2.9910    0.0000 C   0  0
   30.4880   -3.8160    0.0000 C   0  0
   29.7740   -4.2280    0.0000 C   0  0
   29.0590   -3.8160    0.0000 C   0  0
   28.3450   -4.2280    0.0000 C   0  0
   27.6300   -3.8160    0.0000 C   0  0
   26.9160   -4.2280    0.0000 C   0  0
   26.2010   -3.8160    0.0000 C   0  0
   25.4870   -4.2280    0.0000 C   0  0
   24.7720   -3.8160    0.0000 C   0  0
   24.0580   -4.2280    0.0000 C   0  0
   24.0580   -5.0540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09456

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16129

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.9850   -6.4690    0.0000 C   0  0
   23.9850   -7.2940    0.0000 C   0  0  1  0  0  0
   23.2700   -7.7060    0.0000 C   0  0
   24.6990   -6.0560    0.0000 O   0  0
   22.5560   -7.2940    0.0000 O   0  0
   24.6990   -7.7060    0.0000 O   0  0
   24.6990   -5.2310    0.0000 P   0  0
   23.8740   -5.2310    0.0000 O   0  0
   25.5240   -5.2310    0.0000 O   0  0
   24.6990   -4.4060    0.0000 O   0  0
   25.4140   -3.9940    0.0000 C   0  0
   25.4140   -3.1690    0.0000 C   0  0
   26.1280   -2.7560    0.0000 N   0  0
   23.9850  -12.2440    0.0000 C   0  0
   23.9850  -11.4190    0.0000 C   0  0
   23.2700  -11.0060    0.0000 C   0  0
   23.2700  -10.1810    0.0000 C   0  0
   23.9850   -9.7690    0.0000 C   0  0
   23.9850   -8.9440    0.0000 C   0  0
   23.2700   -8.5310    0.0000 C   0  0
   22.5560   -8.9440    0.0000 C   0  0
   22.5560   -9.7690    0.0000 C   0  0
   21.8420  -10.1810    0.0000 C   0  0
   21.1270   -9.7690    0.0000 C   0  0
   20.4130  -10.1810    0.0000 C   0  0
   19.6980   -9.7690    0.0000 C   0  0
   19.6980   -8.9440    0.0000 C   0  0
   18.9840   -8.5310    0.0000 C   0  0
   18.9840   -7.7060    0.0000 C   0  0
   19.6980   -7.2940    0.0000 C   0  0
   20.4130   -7.7060    0.0000 C   0  0
   21.1270   -7.2940    0.0000 C   0  0
   21.8420   -7.7060    0.0000 C   0  0
   21.8420   -8.5310    0.0000 O   0  0
   26.8430   -6.4690    0.0000 C   0  0
   27.5570   -6.0560    0.0000 C   0  0
   27.5570   -5.2310    0.0000 C   0  0
   28.2720   -4.8190    0.0000 C   0  0
   28.2720   -3.9940    0.0000 C   0  0
   28.9860   -3.5810    0.0000 C   0  0
   29.7010   -3.9940    0.0000 C   0  0
   29.7010   -4.8190    0.0000 C   0  0
   30.4150   -5.2310    0.0000 C   0  0
   30.4150   -6.0560    0.0000 C   0  0
   29.7010   -6.4690    0.0000 C   0  0
   29.7010   -7.2940    0.0000 C   0  0
   28.9860   -7.7060    0.0000 C   0  0
   28.2720   -7.2940    0.0000 C   0  0
   27.5570   -7.7060    0.0000 C   0  0
   26.8430   -7.2940    0.0000 C   0  0
   26.1280   -7.7060    0.0000 C   0  0
   25.4140   -7.2940    0.0000 C   0  0
   25.4140   -6.4690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09457

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16130

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   22.6290   -4.9550    0.0000 C   0  0
   22.6290   -4.1300    0.0000 C   0  0  1  0  0  0
   21.9140   -3.7180    0.0000 C   0  0
   21.9140   -5.3680    0.0000 O   0  0
   21.2000   -4.1300    0.0000 O   0  0
   23.3430   -3.7180    0.0000 O   0  0
   21.9140   -6.1930    0.0000 P   0  0
   22.7390   -6.1930    0.0000 O   0  0
   21.0890   -6.1930    0.0000 O   0  0
   21.9140   -7.0180    0.0000 O   0  0
   21.2000   -7.4300    0.0000 C   0  0
   21.2000   -8.2550    0.0000 C   0  0
   20.4850   -8.6680    0.0000 N   0  0
   19.0560   -5.3680    0.0000 C   0  0
   19.7710   -4.9550    0.0000 C   0  0
   20.4850   -5.3680    0.0000 C   0  0
   20.4850   -6.1930    0.0000 C   0  0
   19.7710   -6.6050    0.0000 C   0  0
   19.7710   -7.4300    0.0000 C   0  0
   19.0560   -7.8430    0.0000 C   0  0
   18.3420   -7.4300    0.0000 C   0  0
   17.6280   -7.8430    0.0000 C   0  0
   16.9130   -7.4300    0.0000 C   0  0
   16.9130   -6.6050    0.0000 C   0  0
   16.1990   -6.1930    0.0000 C   0  0
   16.1990   -5.3680    0.0000 C   0  0
   16.9130   -4.9550    0.0000 C   0  0
   16.9130   -4.1300    0.0000 C   0  0
   17.6280   -3.7180    0.0000 C   0  0
   18.3420   -4.1300    0.0000 C   0  0
   19.0560   -3.7180    0.0000 C   0  0
   19.7710   -4.1300    0.0000 C   0  0
   20.4850   -3.7180    0.0000 C   0  0
   20.4850   -2.8930    0.0000 O   0  0
   28.3450   -0.0050    0.0000 C   0  0
   29.0590   -0.4180    0.0000 C   0  0
   29.7740   -0.0050    0.0000 C   0  0
   30.4880   -0.4180    0.0000 C   0  0
   30.4880   -1.2430    0.0000 C   0  0
   31.2020   -1.6550    0.0000 C   0  0
   31.2020   -2.4800    0.0000 C   0  0
   30.4880   -2.8930    0.0000 C   0  0
   30.4880   -3.7180    0.0000 C   0  0
   29.7740   -4.1300    0.0000 C   0  0
   29.0590   -3.7180    0.0000 C   0  0
   28.3450   -4.1300    0.0000 C   0  0
   27.6300   -3.7180    0.0000 C   0  0
   26.9160   -4.1300    0.0000 C   0  0
   26.2010   -3.7180    0.0000 C   0  0
   25.4870   -4.1300    0.0000 C   0  0
   24.7720   -3.7180    0.0000 C   0  0
   24.0580   -4.1300    0.0000 C   0  0
   24.0580   -4.9550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09458

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16131

> <Molecular_Formula>
C43H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.9850   -6.3550    0.0000 C   0  0
   23.9850   -7.1800    0.0000 C   0  0  1  0  0  0
   23.2700   -7.5930    0.0000 C   0  0
   24.6990   -5.9430    0.0000 O   0  0
   22.5560   -7.1800    0.0000 O   0  0
   24.6990   -7.5930    0.0000 O   0  0
   24.6990   -5.1180    0.0000 P   0  0
   23.8740   -5.1180    0.0000 O   0  0
   25.5240   -5.1180    0.0000 O   0  0
   24.6990   -4.2930    0.0000 O   0  0
   25.4140   -3.8800    0.0000 C   0  0
   25.4140   -3.0550    0.0000 C   0  0
   26.1280   -2.6430    0.0000 N   0  0
   23.9850  -12.1300    0.0000 C   0  0
   23.9850  -11.3050    0.0000 C   0  0
   23.2700  -10.8930    0.0000 C   0  0
   23.2700  -10.0680    0.0000 C   0  0
   23.9850   -9.6550    0.0000 C   0  0
   23.9850   -8.8300    0.0000 C   0  0
   23.2700   -8.4180    0.0000 C   0  0
   22.5560   -8.8300    0.0000 C   0  0
   22.5560   -9.6550    0.0000 C   0  0
   21.8420  -10.0680    0.0000 C   0  0
   21.1270   -9.6550    0.0000 C   0  0
   20.4130  -10.0680    0.0000 C   0  0
   19.6980   -9.6550    0.0000 C   0  0
   19.6980   -8.8300    0.0000 C   0  0
   18.9840   -8.4180    0.0000 C   0  0
   18.9840   -7.5930    0.0000 C   0  0
   19.6980   -7.1800    0.0000 C   0  0
   20.4130   -7.5930    0.0000 C   0  0
   21.1270   -7.1800    0.0000 C   0  0
   21.8420   -7.5930    0.0000 C   0  0
   21.8420   -8.4180    0.0000 O   0  0
   26.1280   -5.1180    0.0000 C   0  0
   26.8430   -4.7050    0.0000 C   0  0
   26.8430   -3.8800    0.0000 C   0  0
   27.5570   -3.4680    0.0000 C   0  0
   28.2720   -3.8800    0.0000 C   0  0
   28.9860   -3.4680    0.0000 C   0  0
   29.7010   -3.8800    0.0000 C   0  0
   29.7010   -4.7050    0.0000 C   0  0
   30.4150   -5.1180    0.0000 C   0  0
   30.4150   -5.9430    0.0000 C   0  0
   29.7010   -6.3550    0.0000 C   0  0
   29.7010   -7.1800    0.0000 C   0  0
   28.9860   -7.5930    0.0000 C   0  0
   28.2720   -7.1800    0.0000 C   0  0
   27.5570   -7.5930    0.0000 C   0  0
   26.8430   -7.1800    0.0000 C   0  0
   26.1280   -7.5930    0.0000 C   0  0
   25.4140   -7.1800    0.0000 C   0  0
   25.4140   -6.3550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16132

> <Molecular_Formula>
C43H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.468256

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.7270   -7.6670    0.0000 C   0  0
   24.7270   -8.4920    0.0000 C   0  0  1  0  0  0
   24.0130   -8.9050    0.0000 C   0  0
   25.4420   -7.2550    0.0000 O   0  0
   23.2980   -8.4920    0.0000 O   0  0
   25.4420   -8.9050    0.0000 O   0  0
   25.4420   -6.4300    0.0000 P   0  0
   24.6170   -6.4300    0.0000 O   0  0
   26.2670   -6.4300    0.0000 O   0  0
   25.4420   -5.6050    0.0000 O   0  0
   26.1560   -5.1920    0.0000 C   0  0
   26.1560   -4.3670    0.0000 C   0  0
   26.8710   -3.9550    0.0000 N   0  0
   24.7270  -13.4420    0.0000 C   0  0
   24.7270  -12.6170    0.0000 C   0  0
   24.0130  -12.2050    0.0000 C   0  0
   24.0130  -11.3800    0.0000 C   0  0
   24.7270  -10.9670    0.0000 C   0  0
   24.7270  -10.1420    0.0000 C   0  0
   24.0130   -9.7300    0.0000 C   0  0
   23.2980  -10.1420    0.0000 C   0  0
   23.2980  -10.9670    0.0000 C   0  0
   22.5840  -11.3800    0.0000 C   0  0
   21.8690  -10.9670    0.0000 C   0  0
   21.1550  -11.3800    0.0000 C   0  0
   20.4400  -10.9670    0.0000 C   0  0
   20.4400  -10.1420    0.0000 C   0  0
   19.7260   -9.7300    0.0000 C   0  0
   19.7260   -8.9050    0.0000 C   0  0
   20.4400   -8.4920    0.0000 C   0  0
   21.1550   -8.9050    0.0000 C   0  0
   21.8690   -8.4920    0.0000 C   0  0
   22.5840   -8.9050    0.0000 C   0  0
   22.5840   -9.7300    0.0000 O   0  0
   39.7310   -8.9050    0.0000 C   0  0
   39.0170   -8.4920    0.0000 C   0  0
   38.3020   -8.9050    0.0000 C   0  0
   37.5880   -8.4920    0.0000 C   0  0
   36.8730   -8.9050    0.0000 C   0  0
   36.1590   -8.4920    0.0000 C   0  0
   35.4440   -8.9050    0.0000 C   0  0
   34.7300   -8.4920    0.0000 C   0  0
   34.0150   -8.9050    0.0000 C   0  0
   33.3010   -8.4920    0.0000 C   0  0
   32.5860   -8.9050    0.0000 C   0  0
   31.8720   -8.4920    0.0000 C   0  0
   31.1580   -8.9050    0.0000 C   0  0
   30.4430   -8.4920    0.0000 C   0  0
   29.7280   -8.9050    0.0000 C   0  0
   29.0140   -8.4920    0.0000 C   0  0
   28.3000   -8.9050    0.0000 C   0  0
   27.5850   -8.4920    0.0000 C   0  0
   26.8710   -8.9050    0.0000 C   0  0
   26.1560   -8.4920    0.0000 C   0  0
   26.1560   -7.6670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)

> <Source_Id>
HMDB09460

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16133

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   22.5840   -4.7360    0.0000 C   0  0
   22.5840   -3.9110    0.0000 C   0  0  1  0  0  0
   21.8690   -3.4980    0.0000 C   0  0
   21.8690   -5.1480    0.0000 O   0  0
   21.1550   -3.9110    0.0000 O   0  0
   23.2980   -3.4980    0.0000 O   0  0
   21.8690   -5.9730    0.0000 P   0  0
   22.6940   -5.9730    0.0000 O   0  0
   21.0440   -5.9730    0.0000 O   0  0
   21.8690   -6.7980    0.0000 O   0  0
   21.1550   -7.2110    0.0000 C   0  0
   21.1550   -8.0360    0.0000 C   0  0
   20.4400   -8.4480    0.0000 N   0  0
   19.0110   -5.1480    0.0000 C   0  0
   19.7260   -4.7360    0.0000 C   0  0
   20.4400   -5.1480    0.0000 C   0  0
   20.4400   -5.9730    0.0000 C   0  0
   19.7260   -6.3860    0.0000 C   0  0
   19.7260   -7.2110    0.0000 C   0  0
   19.0110   -7.6230    0.0000 C   0  0
   18.2970   -7.2110    0.0000 C   0  0
   17.5820   -7.6230    0.0000 C   0  0
   16.8680   -7.2110    0.0000 C   0  0
   16.8680   -6.3860    0.0000 C   0  0
   16.1540   -5.9730    0.0000 C   0  0
   16.1540   -5.1480    0.0000 C   0  0
   16.8680   -4.7360    0.0000 C   0  0
   16.8680   -3.9110    0.0000 C   0  0
   17.5820   -3.4980    0.0000 C   0  0
   18.2970   -3.9110    0.0000 C   0  0
   19.0110   -3.4980    0.0000 C   0  0
   19.7260   -3.9110    0.0000 C   0  0
   20.4400   -3.4980    0.0000 C   0  0
   20.4400   -2.6730    0.0000 O   0  0
   29.0140    1.4520    0.0000 C   0  0
   29.7280    1.0390    0.0000 C   0  0
   29.7280    0.2140    0.0000 C   0  0
   30.4430   -0.1980    0.0000 C   0  0
   30.4430   -1.0230    0.0000 C   0  0
   31.1570   -1.4360    0.0000 C   0  0
   31.1570   -2.2610    0.0000 C   0  0
   31.8720   -2.6730    0.0000 C   0  0
   31.8720   -3.4980    0.0000 C   0  0
   31.1570   -3.9110    0.0000 C   0  0
   30.4430   -3.4980    0.0000 C   0  0
   29.7280   -3.9110    0.0000 C   0  0
   29.0140   -3.4980    0.0000 C   0  0
   28.3000   -3.9110    0.0000 C   0  0
   27.5850   -3.4980    0.0000 C   0  0
   26.8710   -3.9110    0.0000 C   0  0
   26.1560   -3.4980    0.0000 C   0  0
   25.4420   -3.9110    0.0000 C   0  0
   24.7270   -3.4980    0.0000 C   0  0
   24.0130   -3.9110    0.0000 C   0  0
   24.0130   -4.7360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z))

> <Source_Id>
HMDB09461

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16134

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   22.7380   -4.8000    0.0000 C   0  0
   22.7380   -3.9740    0.0000 C   0  0  1  0  0  0
   22.0240   -3.5620    0.0000 C   0  0
   22.0240   -5.2120    0.0000 O   0  0
   21.3100   -3.9740    0.0000 O   0  0
   23.4530   -3.5620    0.0000 O   0  0
   22.0240   -6.0370    0.0000 P   0  0
   22.8490   -6.0370    0.0000 O   0  0
   21.1990   -6.0370    0.0000 O   0  0
   22.0240   -6.8620    0.0000 O   0  0
   21.3100   -7.2740    0.0000 C   0  0
   21.3100   -8.1000    0.0000 C   0  0
   20.5950   -8.5120    0.0000 N   0  0
   19.1660   -5.2120    0.0000 C   0  0
   19.8800   -4.8000    0.0000 C   0  0
   20.5950   -5.2120    0.0000 C   0  0
   20.5950   -6.0370    0.0000 C   0  0
   19.8800   -6.4500    0.0000 C   0  0
   19.8800   -7.2740    0.0000 C   0  0
   19.1660   -7.6870    0.0000 C   0  0
   18.4520   -7.2740    0.0000 C   0  0
   17.7370   -7.6870    0.0000 C   0  0
   17.0230   -7.2740    0.0000 C   0  0
   17.0230   -6.4500    0.0000 C   0  0
   16.3080   -6.0370    0.0000 C   0  0
   16.3080   -5.2120    0.0000 C   0  0
   17.0230   -4.8000    0.0000 C   0  0
   17.0230   -3.9740    0.0000 C   0  0
   17.7370   -3.5620    0.0000 C   0  0
   18.4520   -3.9740    0.0000 C   0  0
   19.1660   -3.5620    0.0000 C   0  0
   19.8800   -3.9740    0.0000 C   0  0
   20.5950   -3.5620    0.0000 C   0  0
   20.5950   -2.7370    0.0000 O   0  0
   29.1690   -1.0870    0.0000 C   0  0
   29.8830   -1.5000    0.0000 C   0  0
   30.5980   -1.0870    0.0000 C   0  0
   31.3120   -1.5000    0.0000 C   0  0
   32.0260   -1.0870    0.0000 C   0  0
   32.7410   -1.5000    0.0000 C   0  0
   32.7410   -2.3240    0.0000 C   0  0
   32.0260   -2.7370    0.0000 C   0  0
   32.0260   -3.5620    0.0000 C   0  0
   31.3120   -3.9740    0.0000 C   0  0
   30.5980   -3.5620    0.0000 C   0  0
   29.8830   -3.9740    0.0000 C   0  0
   29.1690   -3.5620    0.0000 C   0  0
   28.4540   -3.9740    0.0000 C   0  0
   27.7400   -3.5620    0.0000 C   0  0
   27.0250   -3.9740    0.0000 C   0  0
   26.3110   -3.5620    0.0000 C   0  0
   25.5960   -3.9740    0.0000 C   0  0
   24.8820   -3.5620    0.0000 C   0  0
   24.1670   -3.9740    0.0000 C   0  0
   24.1670   -4.8000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09462

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16135

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.9260   -4.9010    0.0000 C   0  0
   15.1760   -5.2430    0.0000 C   0  0  1  0  0  0
   14.5040   -4.7640    0.0000 C   0  0
   16.5980   -5.3800    0.0000 O   0  0
   13.7530   -5.1060    0.0000 O   0  0
   15.0970   -6.0640    0.0000 O   0  0
   17.3490   -5.0380    0.0000 P   0  0
   17.6910   -5.7880    0.0000 O   0  0
   17.0070   -4.2870    0.0000 O   0  0
   18.1000   -4.6960    0.0000 O   0  0
   18.7710   -5.1750    0.0000 C   0  0
   19.5220   -4.8320    0.0000 C   0  0
   20.1940   -5.3120    0.0000 N   0  0
   11.5010   -6.1330    0.0000 C   0  0
   12.2520   -5.7900    0.0000 C   0  0
   12.9240   -6.2700    0.0000 C   0  0
   12.8450   -7.0910    0.0000 C   0  0
   12.0940   -7.4330    0.0000 C   0  0
   12.0150   -8.2540    0.0000 C   0  0
   11.2640   -8.5960    0.0000 C   0  0
   10.5930   -8.1170    0.0000 C   0  0
    9.8420   -8.4590    0.0000 C   0  0
    9.1700   -7.9800    0.0000 C   0  0
    9.2490   -7.1590    0.0000 C   0  0
    8.5780   -6.6800    0.0000 C   0  0
    8.6570   -5.8590    0.0000 C   0  0
    9.4070   -5.5170    0.0000 C   0  0
    9.4860   -4.6960    0.0000 C   0  0
   10.2370   -4.3530    0.0000 C   0  0
   10.9090   -4.8320    0.0000 C   0  0
   11.6590   -4.4900    0.0000 C   0  0
   12.3310   -4.9690    0.0000 C   0  0
   13.0820   -4.6270    0.0000 C   0  0
   13.1610   -3.8060    0.0000 O   0  0
   21.1420  -10.3760    0.0000 C   0  0
   20.3910  -10.7180    0.0000 C   0  0
   19.7200  -10.2390    0.0000 C   0  0
   18.9690  -10.5810    0.0000 C   0  0
   18.2970  -10.1020    0.0000 C   0  0
   17.5460  -10.4440    0.0000 C   0  0
   16.8750   -9.9650    0.0000 C   0  0
   16.1240  -10.3070    0.0000 C   0  0
   16.0450  -11.1280    0.0000 C   0  0
   15.2940  -11.4700    0.0000 C   0  0
   14.6230  -10.9920    0.0000 C   0  0
   13.8720  -11.3340    0.0000 C   0  0
   13.2000  -10.8550    0.0000 C   0  0
   13.2790  -10.0330    0.0000 C   0  0
   12.6080   -9.5540    0.0000 C   0  0
   12.6870   -8.7330    0.0000 C   0  0
   13.4370   -8.3910    0.0000 C   0  0
   13.5160   -7.5700    0.0000 C   0  0
   14.2670   -7.2280    0.0000 C   0  0
   14.3460   -6.4060    0.0000 C   0  0
   13.6740   -5.9270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09463

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16136

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.0860   -6.7540    0.0000 C   0  0
   24.0860   -7.5790    0.0000 C   0  0  1  0  0  0
   23.3720   -7.9910    0.0000 C   0  0
   24.8010   -6.3410    0.0000 O   0  0
   22.6570   -7.5790    0.0000 O   0  0
   24.8010   -7.9910    0.0000 O   0  0
   24.8010   -5.5160    0.0000 P   0  0
   23.9760   -5.5160    0.0000 O   0  0
   25.6260   -5.5160    0.0000 O   0  0
   24.8010   -4.6910    0.0000 O   0  0
   25.5150   -4.2790    0.0000 C   0  0
   25.5150   -3.4540    0.0000 C   0  0
   26.2300   -3.0410    0.0000 N   0  0
   24.0860  -12.5290    0.0000 C   0  0
   24.0860  -11.7040    0.0000 C   0  0
   23.3720  -11.2910    0.0000 C   0  0
   23.3720  -10.4660    0.0000 C   0  0
   24.0860  -10.0540    0.0000 C   0  0
   24.0860   -9.2290    0.0000 C   0  0
   23.3720   -8.8160    0.0000 C   0  0
   22.6570   -9.2290    0.0000 C   0  0
   22.6570  -10.0540    0.0000 C   0  0
   21.9430  -10.4660    0.0000 C   0  0
   21.2280  -10.0540    0.0000 C   0  0
   20.5140  -10.4660    0.0000 C   0  0
   19.8000  -10.0540    0.0000 C   0  0
   19.8000   -9.2290    0.0000 C   0  0
   19.0850   -8.8160    0.0000 C   0  0
   19.0850   -7.9910    0.0000 C   0  0
   19.8000   -7.5790    0.0000 C   0  0
   20.5140   -7.9910    0.0000 C   0  0
   21.2280   -7.5790    0.0000 C   0  0
   21.9430   -7.9910    0.0000 C   0  0
   21.9430   -8.8160    0.0000 O   0  0
   28.3730   -6.7540    0.0000 C   0  0
   29.0880   -6.3410    0.0000 C   0  0
   29.0880   -5.5160    0.0000 C   0  0
   29.8020   -5.1040    0.0000 C   0  0
   29.8020   -4.2790    0.0000 C   0  0
   30.5170   -3.8660    0.0000 C   0  0
   31.2310   -4.2790    0.0000 C   0  0
   31.2310   -5.1040    0.0000 C   0  0
   31.9460   -5.5160    0.0000 C   0  0
   31.9460   -6.3410    0.0000 C   0  0
   31.2310   -6.7540    0.0000 C   0  0
   31.2310   -7.5790    0.0000 C   0  0
   30.5170   -7.9910    0.0000 C   0  0
   29.8020   -7.5790    0.0000 C   0  0
   29.0880   -7.9910    0.0000 C   0  0
   28.3730   -7.5790    0.0000 C   0  0
   27.6590   -7.9910    0.0000 C   0  0
   26.9440   -7.5790    0.0000 C   0  0
   26.2300   -7.9910    0.0000 C   0  0
   25.5150   -7.5790    0.0000 C   0  0
   25.5150   -6.7540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09464

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16137

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.3690   -4.7730    0.0000 C   0  0
   15.6180   -5.1150    0.0000 C   0  0  1  0  0  0
   14.9460   -4.6360    0.0000 C   0  0
   17.0400   -5.2520    0.0000 O   0  0
   14.1950   -4.9790    0.0000 O   0  0
   15.5390   -5.9370    0.0000 O   0  0
   17.7910   -4.9100    0.0000 P   0  0
   18.1330   -5.6610    0.0000 O   0  0
   17.4490   -4.1590    0.0000 O   0  0
   18.5420   -4.5680    0.0000 O   0  0
   19.2130   -5.0470    0.0000 C   0  0
   19.9640   -4.7050    0.0000 C   0  0
   20.6360   -5.1840    0.0000 N   0  0
   11.9430   -6.0050    0.0000 C   0  0
   12.6940   -5.6630    0.0000 C   0  0
   13.3660   -6.1420    0.0000 C   0  0
   13.2870   -6.9630    0.0000 C   0  0
   12.5360   -7.3050    0.0000 C   0  0
   12.4570   -8.1260    0.0000 C   0  0
   11.7060   -8.4690    0.0000 C   0  0
   11.0350   -7.9900    0.0000 C   0  0
   10.2840   -8.3320    0.0000 C   0  0
    9.6120   -7.8530    0.0000 C   0  0
    9.6910   -7.0320    0.0000 C   0  0
    9.0200   -6.5520    0.0000 C   0  0
    9.0990   -5.7310    0.0000 C   0  0
    9.8490   -5.3890    0.0000 C   0  0
    9.9280   -4.5680    0.0000 C   0  0
   10.6790   -4.2260    0.0000 C   0  0
   11.3510   -4.7050    0.0000 C   0  0
   12.1010   -4.3630    0.0000 C   0  0
   12.7730   -4.8420    0.0000 C   0  0
   13.5240   -4.5000    0.0000 C   0  0
   13.6030   -3.6780    0.0000 O   0  0
   14.4720   -9.5640    0.0000 C   0  0
   14.5510   -8.7420    0.0000 C   0  0
   15.3020   -8.4000    0.0000 C   0  0
   15.9730   -8.8790    0.0000 C   0  0
   16.7240   -8.5370    0.0000 C   0  0
   17.3960   -9.0160    0.0000 C   0  0
   17.3170   -9.8370    0.0000 C   0  0
   16.5660  -10.1800    0.0000 C   0  0
   16.4870  -11.0010    0.0000 C   0  0
   15.7360  -11.3430    0.0000 C   0  0
   15.0650  -10.8640    0.0000 C   0  0
   14.3140  -11.2060    0.0000 C   0  0
   13.6420  -10.7270    0.0000 C   0  0
   13.7210   -9.9060    0.0000 C   0  0
   13.0500   -9.4270    0.0000 C   0  0
   13.1290   -8.6060    0.0000 C   0  0
   13.8790   -8.2630    0.0000 C   0  0
   13.9580   -7.4420    0.0000 C   0  0
   14.7090   -7.1000    0.0000 C   0  0
   14.7880   -6.2790    0.0000 C   0  0
   14.1160   -5.8000    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09465

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16138

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.0860   -6.6440    0.0000 C   0  0
   24.0860   -7.4700    0.0000 C   0  0  1  0  0  0
   23.3720   -7.8820    0.0000 C   0  0
   24.8010   -6.2320    0.0000 O   0  0
   22.6570   -7.4700    0.0000 O   0  0
   24.8010   -7.8820    0.0000 O   0  0
   24.8010   -5.4070    0.0000 P   0  0
   23.9760   -5.4070    0.0000 O   0  0
   25.6260   -5.4070    0.0000 O   0  0
   24.8010   -4.5820    0.0000 O   0  0
   25.5150   -4.1700    0.0000 C   0  0
   25.5150   -3.3440    0.0000 C   0  0
   26.2300   -2.9320    0.0000 N   0  0
   24.0860  -12.4200    0.0000 C   0  0
   24.0860  -11.5940    0.0000 C   0  0
   23.3720  -11.1820    0.0000 C   0  0
   23.3720  -10.3570    0.0000 C   0  0
   24.0860   -9.9440    0.0000 C   0  0
   24.0860   -9.1200    0.0000 C   0  0
   23.3720   -8.7070    0.0000 C   0  0
   22.6570   -9.1200    0.0000 C   0  0
   22.6570   -9.9440    0.0000 C   0  0
   21.9430  -10.3570    0.0000 C   0  0
   21.2280   -9.9440    0.0000 C   0  0
   20.5140  -10.3570    0.0000 C   0  0
   19.8000   -9.9440    0.0000 C   0  0
   19.8000   -9.1200    0.0000 C   0  0
   19.0850   -8.7070    0.0000 C   0  0
   19.0850   -7.8820    0.0000 C   0  0
   19.8000   -7.4700    0.0000 C   0  0
   20.5140   -7.8820    0.0000 C   0  0
   21.2280   -7.4700    0.0000 C   0  0
   21.9430   -7.8820    0.0000 C   0  0
   21.9430   -8.7070    0.0000 O   0  0
   27.6590   -5.4070    0.0000 C   0  0
   28.3730   -4.9940    0.0000 C   0  0
   28.3730   -4.1700    0.0000 C   0  0
   29.0880   -3.7570    0.0000 C   0  0
   29.8020   -4.1700    0.0000 C   0  0
   30.5170   -3.7570    0.0000 C   0  0
   31.2310   -4.1700    0.0000 C   0  0
   31.2310   -4.9940    0.0000 C   0  0
   31.9460   -5.4070    0.0000 C   0  0
   31.9460   -6.2320    0.0000 C   0  0
   31.2310   -6.6440    0.0000 C   0  0
   31.2310   -7.4700    0.0000 C   0  0
   30.5170   -7.8820    0.0000 C   0  0
   29.8020   -7.4700    0.0000 C   0  0
   29.0880   -7.8820    0.0000 C   0  0
   28.3730   -7.4700    0.0000 C   0  0
   27.6590   -7.8820    0.0000 C   0  0
   26.9440   -7.4700    0.0000 C   0  0
   26.2300   -7.8820    0.0000 C   0  0
   25.5150   -7.4700    0.0000 C   0  0
   25.5150   -6.6440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09466

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16139

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.3690   -4.8830    0.0000 C   0  0
   15.6180   -5.2250    0.0000 C   0  0  1  0  0  0
   14.9460   -4.7460    0.0000 C   0  0
   17.0400   -5.3620    0.0000 O   0  0
   14.1950   -5.0880    0.0000 O   0  0
   15.5390   -6.0460    0.0000 O   0  0
   17.7910   -5.0200    0.0000 P   0  0
   18.1330   -5.7700    0.0000 O   0  0
   17.4490   -4.2690    0.0000 O   0  0
   18.5420   -4.6770    0.0000 O   0  0
   19.2130   -5.1560    0.0000 C   0  0
   19.9640   -4.8140    0.0000 C   0  0
   20.6360   -5.2930    0.0000 N   0  0
   11.9430   -6.1140    0.0000 C   0  0
   12.6940   -5.7720    0.0000 C   0  0
   13.3660   -6.2510    0.0000 C   0  0
   13.2870   -7.0730    0.0000 C   0  0
   12.5360   -7.4150    0.0000 C   0  0
   12.4570   -8.2360    0.0000 C   0  0
   11.7060   -8.5780    0.0000 C   0  0
   11.0350   -8.0990    0.0000 C   0  0
   10.2840   -8.4410    0.0000 C   0  0
    9.6120   -7.9620    0.0000 C   0  0
    9.6910   -7.1410    0.0000 C   0  0
    9.0200   -6.6620    0.0000 C   0  0
    9.0990   -5.8410    0.0000 C   0  0
    9.8490   -5.4990    0.0000 C   0  0
    9.9280   -4.6770    0.0000 C   0  0
   10.6790   -4.3350    0.0000 C   0  0
   11.3510   -4.8140    0.0000 C   0  0
   12.1010   -4.4720    0.0000 C   0  0
   12.7730   -4.9510    0.0000 C   0  0
   13.5240   -4.6090    0.0000 C   0  0
   13.6030   -3.7880    0.0000 O   0  0
   15.3020   -8.5100    0.0000 C   0  0
   15.3810   -7.6880    0.0000 C   0  0
   16.1310   -7.3460    0.0000 C   0  0
   16.8030   -7.8250    0.0000 C   0  0
   16.7240   -8.6470    0.0000 C   0  0
   17.3960   -9.1260    0.0000 C   0  0
   17.3170   -9.9470    0.0000 C   0  0
   16.5660  -10.2890    0.0000 C   0  0
   16.4870  -11.1100    0.0000 C   0  0
   15.7360  -11.4520    0.0000 C   0  0
   15.0650  -10.9730    0.0000 C   0  0
   14.3140  -11.3160    0.0000 C   0  0
   13.6420  -10.8360    0.0000 C   0  0
   13.7210  -10.0150    0.0000 C   0  0
   13.0500   -9.5360    0.0000 C   0  0
   13.1290   -8.7150    0.0000 C   0  0
   13.8790   -8.3730    0.0000 C   0  0
   13.9580   -7.5520    0.0000 C   0  0
   14.7090   -7.2100    0.0000 C   0  0
   14.7880   -6.3880    0.0000 C   0  0
   14.1160   -5.9090    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09467

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16140

> <Molecular_Formula>
C45H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.483906

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.7930   -7.9260    0.0000 C   0  0
   24.7930   -8.7510    0.0000 C   0  0  1  0  0  0
   24.0780   -9.1630    0.0000 C   0  0
   25.5070   -7.5130    0.0000 O   0  0
   23.3640   -8.7510    0.0000 O   0  0
   25.5070   -9.1630    0.0000 O   0  0
   25.5070   -6.6880    0.0000 P   0  0
   24.6820   -6.6880    0.0000 O   0  0
   26.3320   -6.6880    0.0000 O   0  0
   25.5070   -5.8630    0.0000 O   0  0
   26.2220   -5.4510    0.0000 C   0  0
   26.2220   -4.6260    0.0000 C   0  0
   26.9360   -4.2130    0.0000 N   0  0
   24.7930  -13.7010    0.0000 C   0  0
   24.7930  -12.8760    0.0000 C   0  0
   24.0780  -12.4630    0.0000 C   0  0
   24.0780  -11.6380    0.0000 C   0  0
   24.7930  -11.2260    0.0000 C   0  0
   24.7930  -10.4010    0.0000 C   0  0
   24.0780   -9.9880    0.0000 C   0  0
   23.3640  -10.4010    0.0000 C   0  0
   23.3640  -11.2260    0.0000 C   0  0
   22.6500  -11.6380    0.0000 C   0  0
   21.9350  -11.2260    0.0000 C   0  0
   21.2210  -11.6380    0.0000 C   0  0
   20.5060  -11.2260    0.0000 C   0  0
   20.5060  -10.4010    0.0000 C   0  0
   19.7920   -9.9880    0.0000 C   0  0
   19.7920   -9.1630    0.0000 C   0  0
   20.5060   -8.7510    0.0000 C   0  0
   21.2210   -9.1630    0.0000 C   0  0
   21.9350   -8.7510    0.0000 C   0  0
   22.6500   -9.1630    0.0000 C   0  0
   22.6500   -9.9880    0.0000 O   0  0
   41.2260   -9.1630    0.0000 C   0  0
   40.5110   -8.7510    0.0000 C   0  0
   39.7970   -9.1630    0.0000 C   0  0
   39.0820   -8.7510    0.0000 C   0  0
   38.3680   -9.1630    0.0000 C   0  0
   37.6530   -8.7510    0.0000 C   0  0
   36.9390   -9.1630    0.0000 C   0  0
   36.2240   -8.7510    0.0000 C   0  0
   35.5100   -9.1630    0.0000 C   0  0
   34.7960   -8.7510    0.0000 C   0  0
   34.0810   -9.1630    0.0000 C   0  0
   33.3670   -8.7510    0.0000 C   0  0
   32.6520   -9.1630    0.0000 C   0  0
   31.9380   -8.7510    0.0000 C   0  0
   31.2230   -9.1630    0.0000 C   0  0
   30.5090   -8.7510    0.0000 C   0  0
   29.7940   -9.1630    0.0000 C   0  0
   29.0800   -8.7510    0.0000 C   0  0
   28.3650   -9.1630    0.0000 C   0  0
   27.6510   -8.7510    0.0000 C   0  0
   26.9360   -9.1630    0.0000 C   0  0
   26.2220   -8.7510    0.0000 C   0  0
   26.2220   -7.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:0)

> <Source_Id>
HMDB09468

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16141

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   22.6840   -4.4770    0.0000 C   0  0
   22.6840   -3.6520    0.0000 C   0  0  1  0  0  0
   21.9700   -3.2390    0.0000 C   0  0
   21.9700   -4.8890    0.0000 O   0  0
   21.2560   -3.6520    0.0000 O   0  0
   23.3990   -3.2390    0.0000 O   0  0
   21.9700   -5.7140    0.0000 P   0  0
   22.7950   -5.7140    0.0000 O   0  0
   21.1450   -5.7140    0.0000 O   0  0
   21.9700   -6.5390    0.0000 O   0  0
   21.2560   -6.9520    0.0000 C   0  0
   21.2560   -7.7770    0.0000 C   0  0
   20.5410   -8.1890    0.0000 N   0  0
   19.1120   -4.8890    0.0000 C   0  0
   19.8270   -4.4770    0.0000 C   0  0
   20.5410   -4.8890    0.0000 C   0  0
   20.5410   -5.7140    0.0000 C   0  0
   19.8270   -6.1270    0.0000 C   0  0
   19.8270   -6.9520    0.0000 C   0  0
   19.1120   -7.3640    0.0000 C   0  0
   18.3980   -6.9520    0.0000 C   0  0
   17.6830   -7.3640    0.0000 C   0  0
   16.9690   -6.9520    0.0000 C   0  0
   16.9690   -6.1270    0.0000 C   0  0
   16.2540   -5.7140    0.0000 C   0  0
   16.2540   -4.8890    0.0000 C   0  0
   16.9690   -4.4770    0.0000 C   0  0
   16.9690   -3.6520    0.0000 C   0  0
   17.6830   -3.2390    0.0000 C   0  0
   18.3980   -3.6520    0.0000 C   0  0
   19.1120   -3.2390    0.0000 C   0  0
   19.8270   -3.6520    0.0000 C   0  0
   20.5410   -3.2390    0.0000 C   0  0
   20.5410   -2.4140    0.0000 O   0  0
   30.5440    1.7110    0.0000 C   0  0
   31.2580    1.2980    0.0000 C   0  0
   31.2580    0.4730    0.0000 C   0  0
   31.9730    0.0610    0.0000 C   0  0
   31.9730   -0.7640    0.0000 C   0  0
   32.6870   -1.1770    0.0000 C   0  0
   32.6870   -2.0020    0.0000 C   0  0
   33.4020   -2.4140    0.0000 C   0  0
   33.4020   -3.2390    0.0000 C   0  0
   32.6870   -3.6520    0.0000 C   0  0
   31.9730   -3.2390    0.0000 C   0  0
   31.2580   -3.6520    0.0000 C   0  0
   30.5440   -3.2390    0.0000 C   0  0
   29.8290   -3.6520    0.0000 C   0  0
   29.1150   -3.2390    0.0000 C   0  0
   28.4000   -3.6520    0.0000 C   0  0
   27.6860   -3.2390    0.0000 C   0  0
   26.9710   -3.6520    0.0000 C   0  0
   26.2570   -3.2390    0.0000 C   0  0
   25.5420   -3.6520    0.0000 C   0  0
   24.8280   -3.2390    0.0000 C   0  0
   24.1130   -3.6520    0.0000 C   0  0
   24.1130   -4.4770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z))

> <Source_Id>
HMDB09469

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16142

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   22.8340   -4.5380    0.0000 C   0  0
   22.8340   -3.7130    0.0000 C   0  0  1  0  0  0
   22.1190   -3.3010    0.0000 C   0  0
   22.1190   -4.9510    0.0000 O   0  0
   21.4050   -3.7130    0.0000 O   0  0
   23.5480   -3.3010    0.0000 O   0  0
   22.1190   -5.7760    0.0000 P   0  0
   22.9440   -5.7760    0.0000 O   0  0
   21.2940   -5.7760    0.0000 O   0  0
   22.1190   -6.6010    0.0000 O   0  0
   21.4050   -7.0130    0.0000 C   0  0
   21.4050   -7.8380    0.0000 C   0  0
   20.6900   -8.2510    0.0000 N   0  0
   19.2620   -4.9510    0.0000 C   0  0
   19.9760   -4.5380    0.0000 C   0  0
   20.6900   -4.9510    0.0000 C   0  0
   20.6900   -5.7760    0.0000 C   0  0
   19.9760   -6.1880    0.0000 C   0  0
   19.9760   -7.0130    0.0000 C   0  0
   19.2620   -7.4260    0.0000 C   0  0
   18.5470   -7.0130    0.0000 C   0  0
   17.8320   -7.4260    0.0000 C   0  0
   17.1180   -7.0130    0.0000 C   0  0
   17.1180   -6.1880    0.0000 C   0  0
   16.4040   -5.7760    0.0000 C   0  0
   16.4040   -4.9510    0.0000 C   0  0
   17.1180   -4.5380    0.0000 C   0  0
   17.1180   -3.7130    0.0000 C   0  0
   17.8320   -3.3010    0.0000 C   0  0
   18.5470   -3.7130    0.0000 C   0  0
   19.2620   -3.3010    0.0000 C   0  0
   19.9760   -3.7130    0.0000 C   0  0
   20.6900   -3.3010    0.0000 C   0  0
   20.6900   -2.4760    0.0000 O   0  0
   30.6930   -0.8260    0.0000 C   0  0
   31.4080   -1.2380    0.0000 C   0  0
   32.1220   -0.8260    0.0000 C   0  0
   32.8360   -1.2380    0.0000 C   0  0
   33.5510   -0.8260    0.0000 C   0  0
   34.2650   -1.2380    0.0000 C   0  0
   34.2650   -2.0630    0.0000 C   0  0
   33.5510   -2.4760    0.0000 C   0  0
   33.5510   -3.3010    0.0000 C   0  0
   32.8360   -3.7130    0.0000 C   0  0
   32.1220   -3.3010    0.0000 C   0  0
   31.4080   -3.7130    0.0000 C   0  0
   30.6930   -3.3010    0.0000 C   0  0
   29.9780   -3.7130    0.0000 C   0  0
   29.2640   -3.3010    0.0000 C   0  0
   28.5500   -3.7130    0.0000 C   0  0
   27.8350   -3.3010    0.0000 C   0  0
   27.1210   -3.7130    0.0000 C   0  0
   26.4060   -3.3010    0.0000 C   0  0
   25.6920   -3.7130    0.0000 C   0  0
   24.9770   -3.3010    0.0000 C   0  0
   24.2630   -3.7130    0.0000 C   0  0
   24.2630   -4.5380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09470

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16143

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.8100   -4.7920    0.0000 C   0  0
   21.8100   -3.9670    0.0000 C   0  0  1  0  0  0
   21.0950   -3.5540    0.0000 C   0  0
   21.0950   -5.2040    0.0000 O   0  0
   20.3810   -3.9670    0.0000 O   0  0
   22.5240   -3.5540    0.0000 O   0  0
   21.0950   -6.0290    0.0000 P   0  0
   21.9200   -6.0290    0.0000 O   0  0
   20.2700   -6.0290    0.0000 O   0  0
   21.0950   -6.8540    0.0000 O   0  0
   20.3810   -7.2670    0.0000 C   0  0
   20.3810   -8.0920    0.0000 C   0  0
   19.6660   -8.5040    0.0000 N   0  0
   18.2370   -5.2040    0.0000 C   0  0
   18.9520   -4.7920    0.0000 C   0  0
   19.6660   -5.2040    0.0000 C   0  0
   19.6660   -6.0290    0.0000 C   0  0
   18.9520   -6.4420    0.0000 C   0  0
   18.9520   -7.2670    0.0000 C   0  0
   18.2370   -7.6790    0.0000 C   0  0
   17.5230   -7.2670    0.0000 C   0  0
   16.8080   -7.6790    0.0000 C   0  0
   16.0940   -7.2670    0.0000 C   0  0
   16.0940   -6.4420    0.0000 C   0  0
   15.3800   -6.0290    0.0000 C   0  0
   15.3800   -5.2040    0.0000 C   0  0
   16.0940   -4.7920    0.0000 C   0  0
   16.0940   -3.9670    0.0000 C   0  0
   16.8080   -3.5540    0.0000 C   0  0
   17.5230   -3.9670    0.0000 C   0  0
   18.2370   -3.5540    0.0000 C   0  0
   18.9520   -3.9670    0.0000 C   0  0
   19.6660   -3.5540    0.0000 C   0  0
   19.6660   -2.7290    0.0000 O   0  0
   27.5260   -2.3170    0.0000 C   0  0
   26.8110   -2.7290    0.0000 C   0  0
   26.0960   -2.3170    0.0000 C   0  0
   26.0960   -1.4920    0.0000 C   0  0
   25.3820   -1.0790    0.0000 C   0  0
   25.3820   -0.2540    0.0000 C   0  0
   26.0960    0.1580    0.0000 C   0  0
   26.8110   -0.2540    0.0000 C   0  0
   27.5260    0.1580    0.0000 C   0  0
   28.2400   -0.2540    0.0000 C   0  0
   28.2400   -1.0790    0.0000 C   0  0
   28.9540   -1.4920    0.0000 C   0  0
   28.9540   -2.3170    0.0000 C   0  0
   28.2400   -2.7290    0.0000 C   0  0
   28.2400   -3.5540    0.0000 C   0  0
   27.5260   -3.9670    0.0000 C   0  0
   26.8110   -3.5540    0.0000 C   0  0
   26.0960   -3.9670    0.0000 C   0  0
   25.3820   -3.5540    0.0000 C   0  0
   24.6680   -3.9670    0.0000 C   0  0
   23.9530   -3.5540    0.0000 C   0  0
   23.2390   -3.9670    0.0000 C   0  0
   23.2390   -4.7920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09471

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16144

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   14.9200   -4.8260    0.0000 C   0  0
   14.1690   -5.1680    0.0000 C   0  0  1  0  0  0
   13.4970   -4.6890    0.0000 C   0  0
   15.5920   -5.3050    0.0000 O   0  0
   12.7470   -5.0310    0.0000 O   0  0
   14.0900   -5.9900    0.0000 O   0  0
   16.3420   -4.9630    0.0000 P   0  0
   16.6840   -5.7140    0.0000 O   0  0
   16.0000   -4.2120    0.0000 O   0  0
   17.0930   -4.6210    0.0000 O   0  0
   17.7650   -5.1000    0.0000 C   0  0
   18.5150   -4.7580    0.0000 C   0  0
   19.1870   -5.2370    0.0000 N   0  0
   10.4950   -6.0580    0.0000 C   0  0
   11.2450   -5.7160    0.0000 C   0  0
   11.9170   -6.1950    0.0000 C   0  0
   11.8380   -7.0160    0.0000 C   0  0
   11.0870   -7.3580    0.0000 C   0  0
   11.0080   -8.1790    0.0000 C   0  0
   10.2580   -8.5220    0.0000 C   0  0
    9.5860   -8.0420    0.0000 C   0  0
    8.8350   -8.3850    0.0000 C   0  0
    8.1640   -7.9060    0.0000 C   0  0
    8.2430   -7.0840    0.0000 C   0  0
    7.5710   -6.6050    0.0000 C   0  0
    7.6500   -5.7840    0.0000 C   0  0
    8.4010   -5.4420    0.0000 C   0  0
    8.4800   -4.6210    0.0000 C   0  0
    9.2300   -4.2790    0.0000 C   0  0
    9.9020   -4.7580    0.0000 C   0  0
   10.6530   -4.4160    0.0000 C   0  0
   11.3240   -4.8940    0.0000 C   0  0
   12.0750   -4.5520    0.0000 C   0  0
   12.1540   -3.7310    0.0000 O   0  0
   17.8830  -11.3270    0.0000 C   0  0
   17.1320  -11.6700    0.0000 C   0  0
   17.0530  -12.4910    0.0000 C   0  0
   16.3030  -12.8330    0.0000 C   0  0
   16.2240  -13.6540    0.0000 C   0  0
   15.4730  -13.9960    0.0000 C   0  0
   14.8010  -13.5170    0.0000 C   0  0
   14.8800  -12.6960    0.0000 C   0  0
   14.2090  -12.2170    0.0000 C   0  0
   14.2880  -11.3960    0.0000 C   0  0
   15.0380  -11.0540    0.0000 C   0  0
   15.1170  -10.2320    0.0000 C   0  0
   15.8680   -9.8900    0.0000 C   0  0
   16.5400  -10.3690    0.0000 C   0  0
   17.2900  -10.0270    0.0000 C   0  0
   17.3690   -9.2060    0.0000 C   0  0
   16.6980   -8.7270    0.0000 C   0  0
   15.9470   -9.0690    0.0000 C   0  0
   15.2750   -8.5900    0.0000 C   0  0
   15.3540   -7.7690    0.0000 C   0  0
   14.6830   -7.2900    0.0000 C   0  0
   14.7620   -6.4680    0.0000 C   0  0
   15.5120   -6.1260    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16145

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.7240   -4.8480    0.0000 C   0  0
   21.7240   -4.0230    0.0000 C   0  0  1  0  0  0
   21.0100   -3.6110    0.0000 C   0  0
   21.0100   -5.2610    0.0000 O   0  0
   20.2950   -4.0230    0.0000 O   0  0
   22.4390   -3.6110    0.0000 O   0  0
   21.0100   -6.0860    0.0000 P   0  0
   21.8350   -6.0860    0.0000 O   0  0
   20.1850   -6.0860    0.0000 O   0  0
   21.0100   -6.9110    0.0000 O   0  0
   20.2950   -7.3230    0.0000 C   0  0
   20.2950   -8.1480    0.0000 C   0  0
   19.5810   -8.5610    0.0000 N   0  0
   18.1520   -5.2610    0.0000 C   0  0
   18.8660   -4.8480    0.0000 C   0  0
   19.5810   -5.2610    0.0000 C   0  0
   19.5810   -6.0860    0.0000 C   0  0
   18.8660   -6.4980    0.0000 C   0  0
   18.8660   -7.3230    0.0000 C   0  0
   18.1520   -7.7360    0.0000 C   0  0
   17.4380   -7.3230    0.0000 C   0  0
   16.7230   -7.7360    0.0000 C   0  0
   16.0090   -7.3230    0.0000 C   0  0
   16.0090   -6.4980    0.0000 C   0  0
   15.2940   -6.0860    0.0000 C   0  0
   15.2940   -5.2610    0.0000 C   0  0
   16.0090   -4.8480    0.0000 C   0  0
   16.0090   -4.0230    0.0000 C   0  0
   16.7230   -3.6110    0.0000 C   0  0
   17.4380   -4.0230    0.0000 C   0  0
   18.1520   -3.6110    0.0000 C   0  0
   18.8660   -4.0230    0.0000 C   0  0
   19.5810   -3.6110    0.0000 C   0  0
   19.5810   -2.7860    0.0000 O   0  0
   26.0110   -2.3730    0.0000 C   0  0
   25.2970   -2.7860    0.0000 C   0  0
   24.5820   -2.3730    0.0000 C   0  0
   24.5820   -1.5480    0.0000 C   0  0
   25.2970   -1.1360    0.0000 C   0  0
   25.2970   -0.3110    0.0000 C   0  0
   26.0110    0.1020    0.0000 C   0  0
   26.7260   -0.3110    0.0000 C   0  0
   27.4400    0.1020    0.0000 C   0  0
   28.1550   -0.3110    0.0000 C   0  0
   28.1550   -1.1360    0.0000 C   0  0
   28.8690   -1.5480    0.0000 C   0  0
   28.8690   -2.3730    0.0000 C   0  0
   28.1550   -2.7860    0.0000 C   0  0
   28.1550   -3.6110    0.0000 C   0  0
   27.4400   -4.0230    0.0000 C   0  0
   26.7260   -3.6110    0.0000 C   0  0
   26.0110   -4.0230    0.0000 C   0  0
   25.2970   -3.6110    0.0000 C   0  0
   24.5820   -4.0230    0.0000 C   0  0
   23.8680   -3.6110    0.0000 C   0  0
   23.1530   -4.0230    0.0000 C   0  0
   23.1530   -4.8480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))
LMGP02010166

> <Source_Id>
HMDB09473
LMGP02010166

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16146

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   14.8340   -4.7700    0.0000 C   0  0
   14.0840   -5.1120    0.0000 C   0  0  1  0  0  0
   13.4120   -4.6330    0.0000 C   0  0
   15.5060   -5.2490    0.0000 O   0  0
   12.6610   -4.9750    0.0000 O   0  0
   14.0050   -5.9330    0.0000 O   0  0
   16.2570   -4.9070    0.0000 P   0  0
   16.5990   -5.6570    0.0000 O   0  0
   15.9150   -4.1560    0.0000 O   0  0
   17.0080   -4.5640    0.0000 O   0  0
   17.6790   -5.0430    0.0000 C   0  0
   18.4300   -4.7010    0.0000 C   0  0
   19.1020   -5.1800    0.0000 N   0  0
   10.4090   -6.0020    0.0000 C   0  0
   11.1600   -5.6590    0.0000 C   0  0
   11.8320   -6.1380    0.0000 C   0  0
   11.7530   -6.9600    0.0000 C   0  0
   11.0020   -7.3020    0.0000 C   0  0
   10.9230   -8.1230    0.0000 C   0  0
   10.1720   -8.4650    0.0000 C   0  0
    9.5010   -7.9860    0.0000 C   0  0
    8.7500   -8.3280    0.0000 C   0  0
    8.0780   -7.8490    0.0000 C   0  0
    8.1570   -7.0280    0.0000 C   0  0
    7.4860   -6.5490    0.0000 C   0  0
    7.5650   -5.7280    0.0000 C   0  0
    8.3150   -5.3860    0.0000 C   0  0
    8.3940   -4.5640    0.0000 C   0  0
    9.1450   -4.2220    0.0000 C   0  0
    9.8170   -4.7010    0.0000 C   0  0
   10.5670   -4.3590    0.0000 C   0  0
   11.2390   -4.8380    0.0000 C   0  0
   11.9900   -4.4960    0.0000 C   0  0
   12.0690   -3.6750    0.0000 O   0  0
   18.3900  -12.5710    0.0000 C   0  0
   17.6400  -12.9130    0.0000 C   0  0
   17.5610  -13.7340    0.0000 C   0  0
   16.8100  -14.0770    0.0000 C   0  0
   16.1380  -13.5980    0.0000 C   0  0
   15.3880  -13.9400    0.0000 C   0  0
   14.7160  -13.4610    0.0000 C   0  0
   14.7950  -12.6400    0.0000 C   0  0
   14.1230  -12.1610    0.0000 C   0  0
   14.2020  -11.3390    0.0000 C   0  0
   14.9530  -10.9970    0.0000 C   0  0
   15.0320  -10.1760    0.0000 C   0  0
   15.7830   -9.8340    0.0000 C   0  0
   16.4540  -10.3130    0.0000 C   0  0
   17.2050   -9.9710    0.0000 C   0  0
   17.2840   -9.1500    0.0000 C   0  0
   16.6120   -8.6700    0.0000 C   0  0
   15.8620   -9.0130    0.0000 C   0  0
   15.1900   -8.5340    0.0000 C   0  0
   15.2690   -7.7120    0.0000 C   0  0
   14.5970   -7.2330    0.0000 C   0  0
   14.6760   -6.4120    0.0000 C   0  0
   15.4270   -6.0700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09474

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16147

> <Molecular_Formula>
C47H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.499556

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   24.8480   -8.1910    0.0000 C   0  0
   24.8480   -9.0160    0.0000 C   0  0  1  0  0  0
   24.1330   -9.4280    0.0000 C   0  0
   25.5620   -7.7780    0.0000 O   0  0
   23.4190   -9.0160    0.0000 O   0  0
   25.5620   -9.4280    0.0000 O   0  0
   25.5620   -6.9530    0.0000 P   0  0
   24.7370   -6.9530    0.0000 O   0  0
   26.3870   -6.9530    0.0000 O   0  0
   25.5620   -6.1280    0.0000 O   0  0
   26.2770   -5.7160    0.0000 C   0  0
   26.2770   -4.8910    0.0000 C   0  0
   26.9910   -4.4780    0.0000 N   0  0
   24.8480  -13.9660    0.0000 C   0  0
   24.8480  -13.1410    0.0000 C   0  0
   24.1330  -12.7280    0.0000 C   0  0
   24.1330  -11.9030    0.0000 C   0  0
   24.8480  -11.4910    0.0000 C   0  0
   24.8480  -10.6660    0.0000 C   0  0
   24.1330  -10.2530    0.0000 C   0  0
   23.4190  -10.6660    0.0000 C   0  0
   23.4190  -11.4910    0.0000 C   0  0
   22.7040  -11.9030    0.0000 C   0  0
   21.9900  -11.4910    0.0000 C   0  0
   21.2760  -11.9030    0.0000 C   0  0
   20.5610  -11.4910    0.0000 C   0  0
   20.5610  -10.6660    0.0000 C   0  0
   19.8470  -10.2530    0.0000 C   0  0
   19.8470   -9.4280    0.0000 C   0  0
   20.5610   -9.0160    0.0000 C   0  0
   21.2760   -9.4280    0.0000 C   0  0
   21.9900   -9.0160    0.0000 C   0  0
   22.7040   -9.4280    0.0000 C   0  0
   22.7040  -10.2530    0.0000 O   0  0
   42.7100   -9.4280    0.0000 C   0  0
   41.9950   -9.0160    0.0000 C   0  0
   41.2810   -9.4280    0.0000 C   0  0
   40.5660   -9.0160    0.0000 C   0  0
   39.8520   -9.4280    0.0000 C   0  0
   39.1370   -9.0160    0.0000 C   0  0
   38.4230   -9.4280    0.0000 C   0  0
   37.7080   -9.0160    0.0000 C   0  0
   36.9940   -9.4280    0.0000 C   0  0
   36.2790   -9.0160    0.0000 C   0  0
   35.5650   -9.4280    0.0000 C   0  0
   34.8500   -9.0160    0.0000 C   0  0
   34.1360   -9.4280    0.0000 C   0  0
   33.4220   -9.0160    0.0000 C   0  0
   32.7070   -9.4280    0.0000 C   0  0
   31.9930   -9.0160    0.0000 C   0  0
   31.2780   -9.4280    0.0000 C   0  0
   30.5640   -9.0160    0.0000 C   0  0
   29.8490   -9.4280    0.0000 C   0  0
   29.1350   -9.0160    0.0000 C   0  0
   28.4200   -9.4280    0.0000 C   0  0
   27.7060   -9.0160    0.0000 C   0  0
   26.9910   -9.4280    0.0000 C   0  0
   26.2770   -9.0160    0.0000 C   0  0
   26.2770   -8.1910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/24:0)

> <Source_Id>
HMDB09475

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16148

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   22.7720   -4.2110    0.0000 C   0  0
   22.7720   -3.3860    0.0000 C   0  0  1  0  0  0
   22.0580   -2.9740    0.0000 C   0  0
   22.0580   -4.6240    0.0000 O   0  0
   21.3430   -3.3860    0.0000 O   0  0
   23.4870   -2.9740    0.0000 O   0  0
   22.0580   -5.4490    0.0000 P   0  0
   22.8830   -5.4490    0.0000 O   0  0
   21.2330   -5.4490    0.0000 O   0  0
   22.0580   -6.2740    0.0000 O   0  0
   21.3430   -6.6860    0.0000 C   0  0
   21.3430   -7.5110    0.0000 C   0  0
   20.6290   -7.9240    0.0000 N   0  0
   19.2000   -4.6240    0.0000 C   0  0
   19.9140   -4.2110    0.0000 C   0  0
   20.6290   -4.6240    0.0000 C   0  0
   20.6290   -5.4490    0.0000 C   0  0
   19.9140   -5.8610    0.0000 C   0  0
   19.9140   -6.6860    0.0000 C   0  0
   19.2000   -7.0990    0.0000 C   0  0
   18.4850   -6.6860    0.0000 C   0  0
   17.7710   -7.0990    0.0000 C   0  0
   17.0560   -6.6860    0.0000 C   0  0
   17.0560   -5.8610    0.0000 C   0  0
   16.3420   -5.4490    0.0000 C   0  0
   16.3420   -4.6240    0.0000 C   0  0
   17.0560   -4.2110    0.0000 C   0  0
   17.0560   -3.3860    0.0000 C   0  0
   17.7710   -2.9740    0.0000 C   0  0
   18.4850   -3.3860    0.0000 C   0  0
   19.2000   -2.9740    0.0000 C   0  0
   19.9140   -3.3860    0.0000 C   0  0
   20.6290   -2.9740    0.0000 C   0  0
   20.6290   -2.1490    0.0000 O   0  0
   32.0600    1.9760    0.0000 C   0  0
   32.7750    1.5640    0.0000 C   0  0
   32.7750    0.7390    0.0000 C   0  0
   33.4890    0.3260    0.0000 C   0  0
   33.4890   -0.4990    0.0000 C   0  0
   34.2040   -0.9110    0.0000 C   0  0
   34.2040   -1.7360    0.0000 C   0  0
   34.9180   -2.1490    0.0000 C   0  0
   34.9180   -2.9740    0.0000 C   0  0
   34.2040   -3.3860    0.0000 C   0  0
   33.4890   -2.9740    0.0000 C   0  0
   32.7750   -3.3860    0.0000 C   0  0
   32.0600   -2.9740    0.0000 C   0  0
   31.3460   -3.3860    0.0000 C   0  0
   30.6310   -2.9740    0.0000 C   0  0
   29.9170   -3.3860    0.0000 C   0  0
   29.2020   -2.9740    0.0000 C   0  0
   28.4880   -3.3860    0.0000 C   0  0
   27.7730   -2.9740    0.0000 C   0  0
   27.0590   -3.3860    0.0000 C   0  0
   26.3440   -2.9740    0.0000 C   0  0
   25.6300   -3.3860    0.0000 C   0  0
   24.9160   -2.9740    0.0000 C   0  0
   24.2010   -3.3860    0.0000 C   0  0
   24.2010   -4.2110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z))

> <Source_Id>
HMDB09476

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16149

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   16.7210  -11.3390    0.0000 C   0  0
   17.4360  -10.9260    0.0000 C   0  0  1  0  0  0
   18.1500  -11.3390    0.0000 C   0  0
   16.0070  -10.9260    0.0000 O   0  0
   18.8650  -10.9260    0.0000 O   0  0
   17.4360  -10.1010    0.0000 O   0  0
   15.2920  -11.3390    0.0000 P   0  0
   14.8800  -10.6240    0.0000 O   0  0
   15.7050  -12.0530    0.0000 O   0  0
   14.5780  -11.7510    0.0000 O   0  0
   13.8630  -11.3390    0.0000 C   0  0
   13.1490  -11.7510    0.0000 C   0  0
   12.4340  -11.3390    0.0000 N   0  0
   28.1530  -12.1640    0.0000 C   0  0
   27.4380  -12.5760    0.0000 C   0  0
   27.4380  -13.4010    0.0000 C   0  0
   26.7240  -13.8140    0.0000 C   0  0
   26.0090  -13.4010    0.0000 C   0  0
   25.2950  -13.8140    0.0000 C   0  0
   24.5800  -13.4010    0.0000 C   0  0
   24.5800  -12.5760    0.0000 C   0  0
   23.8660  -12.1640    0.0000 C   0  0
   23.8660  -11.3390    0.0000 C   0  0
   24.5800  -10.9260    0.0000 C   0  0
   24.5800  -10.1010    0.0000 C   0  0
   23.8660   -9.6890    0.0000 C   0  0
   23.1520  -10.1010    0.0000 C   0  0
   23.1520  -10.9260    0.0000 C   0  0
   22.4370  -11.3390    0.0000 C   0  0
   21.7220  -10.9260    0.0000 C   0  0
   21.0080  -11.3390    0.0000 C   0  0
   20.2940  -10.9260    0.0000 C   0  0
   19.5790  -11.3390    0.0000 C   0  0
   19.5790  -12.1640    0.0000 O   0  0
   16.7210   -9.6890    0.0000 C   0  0
   16.7210   -8.8640    0.0000 C   0  0
   17.4360   -8.4510    0.0000 C   0  0
   18.1500   -8.8640    0.0000 C   0  0
   18.8650   -8.4510    0.0000 C   0  0
   19.5790   -8.8640    0.0000 C   0  0
   20.2940   -8.4510    0.0000 C   0  0
   21.0080   -8.8640    0.0000 C   0  0
   21.7220   -8.4510    0.0000 C   0  0
   22.4370   -8.8640    0.0000 C   0  0
   23.1520   -8.4510    0.0000 C   0  0
   23.8660   -8.8640    0.0000 C   0  0
   24.5800   -8.4510    0.0000 C   0  0
   25.2950   -8.8640    0.0000 C   0  0
   26.0090   -8.4510    0.0000 C   0  0
   26.7240   -8.8640    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm16:0)

> <Source_Id>
HMDB09477

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16150

> <Molecular_Formula>
C41H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.504641

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.6860  -11.4350    0.0000 C   0  0
   17.4010  -11.0220    0.0000 C   0  0  1  0  0  0
   18.1150  -11.4350    0.0000 C   0  0
   15.9720  -11.0220    0.0000 O   0  0
   18.8300  -11.0220    0.0000 O   0  0
   17.4010  -10.1970    0.0000 O   0  0
   15.2570  -11.4350    0.0000 P   0  0
   14.8450  -10.7200    0.0000 O   0  0
   15.6700  -12.1490    0.0000 O   0  0
   14.5430  -11.8470    0.0000 O   0  0
   13.8280  -11.4350    0.0000 C   0  0
   13.1140  -11.8470    0.0000 C   0  0
   12.3990  -11.4350    0.0000 N   0  0
   28.1180  -12.2600    0.0000 C   0  0
   27.4030  -12.6720    0.0000 C   0  0
   27.4030  -13.4970    0.0000 C   0  0
   26.6890  -13.9100    0.0000 C   0  0
   25.9740  -13.4970    0.0000 C   0  0
   25.2600  -13.9100    0.0000 C   0  0
   24.5450  -13.4970    0.0000 C   0  0
   24.5450  -12.6720    0.0000 C   0  0
   23.8310  -12.2600    0.0000 C   0  0
   23.8310  -11.4350    0.0000 C   0  0
   24.5450  -11.0220    0.0000 C   0  0
   24.5450  -10.1970    0.0000 C   0  0
   23.8310   -9.7850    0.0000 C   0  0
   23.1160  -10.1970    0.0000 C   0  0
   23.1160  -11.0220    0.0000 C   0  0
   22.4020  -11.4350    0.0000 C   0  0
   21.6880  -11.0220    0.0000 C   0  0
   20.9730  -11.4350    0.0000 C   0  0
   20.2580  -11.0220    0.0000 C   0  0
   19.5440  -11.4350    0.0000 C   0  0
   19.5440  -12.2600    0.0000 O   0  0
   16.6860   -9.7850    0.0000 C   0  0
   16.6860   -8.9600    0.0000 C   0  0
   17.4010   -8.5470    0.0000 C   0  0
   18.1150   -8.9600    0.0000 C   0  0
   18.8300   -8.5470    0.0000 C   0  0
   19.5440   -8.9600    0.0000 C   0  0
   20.2580   -8.5470    0.0000 C   0  0
   20.9730   -8.9600    0.0000 C   0  0
   21.6880   -8.5470    0.0000 C   0  0
   22.4020   -8.9600    0.0000 C   0  0
   23.1160   -8.5470    0.0000 C   0  0
   23.8310   -8.9600    0.0000 C   0  0
   24.5450   -8.5470    0.0000 C   0  0
   25.2600   -8.9600    0.0000 C   0  0
   25.9740   -8.5470    0.0000 C   0  0
   26.6890   -8.9600    0.0000 C   0  0
   27.4030   -8.5470    0.0000 C   0  0
   28.1180   -8.9600    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:0)

> <Source_Id>
HMDB09478

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16151

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.0670   -5.6690    0.0000 C   0  0
   15.3170   -6.0110    0.0000 C   0  0  1  0  0  0
   14.6450   -5.5320    0.0000 C   0  0
   16.7390   -6.1480    0.0000 O   0  0
   13.8940   -5.8740    0.0000 O   0  0
   15.2380   -6.8320    0.0000 O   0  0
   17.4900   -5.8060    0.0000 P   0  0
   17.8320   -6.5570    0.0000 O   0  0
   17.1480   -5.0550    0.0000 O   0  0
   18.2410   -5.4640    0.0000 O   0  0
   18.9120   -5.9430    0.0000 C   0  0
   19.6630   -5.6010    0.0000 C   0  0
   20.3350   -6.0800    0.0000 N   0  0
   11.6420   -6.9010    0.0000 C   0  0
   12.3930   -6.5590    0.0000 C   0  0
   13.0650   -7.0380    0.0000 C   0  0
   12.9860   -7.8590    0.0000 C   0  0
   12.2350   -8.2010    0.0000 C   0  0
   12.1560   -9.0220    0.0000 C   0  0
   11.4050   -9.3640    0.0000 C   0  0
   10.7340   -8.8850    0.0000 C   0  0
    9.9830   -9.2280    0.0000 C   0  0
    9.3110   -8.7490    0.0000 C   0  0
    9.3900   -7.9270    0.0000 C   0  0
    8.7190   -7.4480    0.0000 C   0  0
    8.7980   -6.6270    0.0000 C   0  0
    9.5480   -6.2850    0.0000 C   0  0
    9.6270   -5.4640    0.0000 C   0  0
   10.3780   -5.1220    0.0000 C   0  0
   11.0500   -5.6010    0.0000 C   0  0
   11.8000   -5.2580    0.0000 C   0  0
   12.4720   -5.7380    0.0000 C   0  0
   13.2230   -5.3950    0.0000 C   0  0
   13.3020   -4.5740    0.0000 O   0  0
   14.4870   -7.1750    0.0000 C   0  0
   14.4080   -7.9960    0.0000 C   0  0
   15.0800   -8.4750    0.0000 C   0  0
   15.8300   -8.1330    0.0000 C   0  0
   16.5020   -8.6120    0.0000 C   0  0
   17.2530   -8.2700    0.0000 C   0  0
   17.9240   -8.7490    0.0000 C   0  0
   18.6750   -8.4060    0.0000 C   0  0
   19.3470   -8.8850    0.0000 C   0  0
   20.0980   -8.5430    0.0000 C   0  0
   20.7690   -9.0220    0.0000 C   0  0
   20.6900   -9.8440    0.0000 C   0  0
   19.9400  -10.1860    0.0000 C   0  0
   19.2680   -9.7070    0.0000 C   0  0
   18.5170  -10.0490    0.0000 C   0  0
   17.8460   -9.5700    0.0000 C   0  0
   17.0950   -9.9120    0.0000 C   0  0
   16.4230   -9.4330    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Source_Id>
HMDB09479

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16152

> <Molecular_Formula>
C43H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.520291

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.4180   -5.4130    0.0000 C   0  0
   15.6670   -5.7550    0.0000 C   0  0  1  0  0  0
   14.9950   -5.2760    0.0000 C   0  0
   17.0890   -5.8920    0.0000 O   0  0
   14.2450   -5.6180    0.0000 O   0  0
   15.5880   -6.5760    0.0000 O   0  0
   17.8400   -5.5500    0.0000 P   0  0
   18.1820   -6.3000    0.0000 O   0  0
   17.4980   -4.7990    0.0000 O   0  0
   18.5910   -5.2080    0.0000 O   0  0
   19.2620   -5.6870    0.0000 C   0  0
   20.0130   -5.3440    0.0000 C   0  0
   20.6850   -5.8240    0.0000 N   0  0
   11.9930   -6.6450    0.0000 C   0  0
   12.7430   -6.3030    0.0000 C   0  0
   13.4150   -6.7820    0.0000 C   0  0
   13.3360   -7.6030    0.0000 C   0  0
   12.5850   -7.9450    0.0000 C   0  0
   12.5060   -8.7660    0.0000 C   0  0
   11.7560   -9.1080    0.0000 C   0  0
   11.0840   -8.6290    0.0000 C   0  0
   10.3330   -8.9720    0.0000 C   0  0
    9.6620   -8.4920    0.0000 C   0  0
    9.7400   -7.6710    0.0000 C   0  0
    9.0690   -7.1920    0.0000 C   0  0
    9.1480   -6.3710    0.0000 C   0  0
    9.8980   -6.0290    0.0000 C   0  0
    9.9780   -5.2080    0.0000 C   0  0
   10.7280   -4.8650    0.0000 C   0  0
   11.4000   -5.3440    0.0000 C   0  0
   12.1510   -5.0020    0.0000 C   0  0
   12.8220   -5.4810    0.0000 C   0  0
   13.5730   -5.1390    0.0000 C   0  0
   13.6520   -4.3180    0.0000 O   0  0
   14.8370   -6.9180    0.0000 C   0  0
   14.7580   -7.7400    0.0000 C   0  0
   15.4300   -8.2190    0.0000 C   0  0
   16.1810   -7.8760    0.0000 C   0  0
   16.8520   -8.3560    0.0000 C   0  0
   17.6030   -8.0130    0.0000 C   0  0
   18.2750   -8.4920    0.0000 C   0  0
   19.0250   -8.1500    0.0000 C   0  0
   19.6970   -8.6290    0.0000 C   0  0
   19.6180   -9.4500    0.0000 C   0  0
   18.8670   -9.7930    0.0000 C   0  0
   18.1960   -9.3140    0.0000 C   0  0
   17.4450   -9.6560    0.0000 C   0  0
   16.7730   -9.1770    0.0000 C   0  0
   16.0230   -9.5190    0.0000 C   0  0
   15.3510   -9.0400    0.0000 C   0  0
   14.6000   -9.3820    0.0000 C   0  0
   13.9290   -8.9030    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 35  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Source_Id>
HMDB09480

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16153

> <Molecular_Formula>
C43H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.520291

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.7060    1.6250    0.0000 C   0  0
   16.7060    0.8000    0.0000 C   0  0  1  0  0  0
   15.9910    0.3870    0.0000 C   0  0
   17.4200    2.0370    0.0000 O   0  0
   15.2770    0.8000    0.0000 O   0  0
   17.4200    0.3870    0.0000 O   0  0
   17.4200    2.8620    0.0000 P   0  0
   16.5950    2.8620    0.0000 O   0  0
   18.2450    2.8620    0.0000 O   0  0
   17.4200    3.6870    0.0000 O   0  0
   18.1340    4.1000    0.0000 C   0  0
   18.1340    4.9250    0.0000 C   0  0
   18.8490    5.3370    0.0000 N   0  0
   27.4230    0.3870    0.0000 C   0  0
   26.7080    0.8000    0.0000 C   0  0
   25.9940    0.3870    0.0000 C   0  0
   25.2790    0.8000    0.0000 C   0  0
   24.5650    0.3870    0.0000 C   0  0
   23.8500    0.8000    0.0000 C   0  0
   23.1360    0.3870    0.0000 C   0  0
   22.4210    0.8000    0.0000 C   0  0
   21.7070    0.3870    0.0000 C   0  0
   20.9920    0.8000    0.0000 C   0  0
   20.2780    0.3870    0.0000 C   0  0
   19.5630    0.8000    0.0000 C   0  0
   18.8490    0.3870    0.0000 C   0  0
   18.1340    0.8000    0.0000 C   0  0
   18.1340    1.6250    0.0000 O   0  0
   -0.4420    0.8000    0.0000 C   0  0
    0.2730    0.3870    0.0000 C   0  0
    0.9870    0.8000    0.0000 C   0  0
    1.7020    0.3870    0.0000 C   0  0
    2.4160    0.8000    0.0000 C   0  0
    3.1310    0.3870    0.0000 C   0  0
    3.8450    0.8000    0.0000 C   0  0
    4.5600    0.3870    0.0000 C   0  0
    5.2740    0.8000    0.0000 C   0  0
    5.9880    0.3870    0.0000 C   0  0
    6.7030    0.8000    0.0000 C   0  0
    7.4170    0.3870    0.0000 C   0  0
    8.1320    0.8000    0.0000 C   0  0
    8.8460    0.3870    0.0000 C   0  0
    9.5610    0.8000    0.0000 C   0  0
   10.2750    0.3870    0.0000 C   0  0
   10.9900    0.8000    0.0000 C   0  0
   11.7040    0.3870    0.0000 C   0  0
   12.4190    0.8000    0.0000 C   0  0
   13.1330    0.3870    0.0000 C   0  0
   13.8480    0.8000    0.0000 C   0  0
   14.5620    0.3870    0.0000 C   0  0
   14.5620   -0.4380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 50  1  0
  6 27  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:0/14:0)

> <Source_Id>
HMDB09481

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
16154

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   41.1860   -0.5830    0.0000 C   0  0
   41.1860    0.2420    0.0000 C   0  0  1  0  0  0
   40.4720    0.6540    0.0000 C   0  0
   40.4720   -0.9960    0.0000 O   0  0
   39.7570    0.2420    0.0000 O   0  0
   41.9010    0.6540    0.0000 O   0  0
   40.4720   -1.8210    0.0000 P   0  0
   41.2970   -1.8210    0.0000 O   0  0
   39.6470   -1.8210    0.0000 O   0  0
   40.4720   -2.6460    0.0000 O   0  0
   39.7570   -3.0580    0.0000 C   0  0
   39.7570   -3.8830    0.0000 C   0  0
   39.0430   -4.2960    0.0000 N   0  0
   24.0390    0.2420    0.0000 C   0  0
   24.7540    0.6540    0.0000 C   0  0
   25.4680    0.2420    0.0000 C   0  0
   26.1820    0.6540    0.0000 C   0  0
   26.8970    0.2420    0.0000 C   0  0
   27.6110    0.6540    0.0000 C   0  0
   28.3260    0.2420    0.0000 C   0  0
   29.0400    0.6540    0.0000 C   0  0
   29.7550    0.2420    0.0000 C   0  0
   30.4690    0.6540    0.0000 C   0  0
   31.1840    0.2420    0.0000 C   0  0
   31.8980    0.6540    0.0000 C   0  0
   32.6130    0.2420    0.0000 C   0  0
   33.3270    0.6540    0.0000 C   0  0
   34.0420    0.2420    0.0000 C   0  0
   34.7560    0.6540    0.0000 C   0  0
   35.4710    0.2420    0.0000 C   0  0
   36.1850    0.6540    0.0000 C   0  0
   36.9000    0.2420    0.0000 C   0  0
   37.6140    0.6540    0.0000 C   0  0
   38.3280    0.2420    0.0000 C   0  0
   39.0430    0.6540    0.0000 C   0  0
   39.0430    1.4790    0.0000 O   0  0
   47.6170    3.1290    0.0000 C   0  0
   48.3310    2.7170    0.0000 C   0  0
   48.3310    1.8920    0.0000 C   0  0
   49.0460    1.4790    0.0000 C   0  0
   49.0460    0.6540    0.0000 C   0  0
   48.3310    0.2420    0.0000 C   0  0
   47.6170    0.6540    0.0000 C   0  0
   46.9020    0.2420    0.0000 C   0  0
   46.1880    0.6540    0.0000 C   0  0
   45.4730    0.2420    0.0000 C   0  0
   44.7590    0.6540    0.0000 C   0  0
   44.0440    0.2420    0.0000 C   0  0
   43.3300    0.6540    0.0000 C   0  0
   42.6150    0.2420    0.0000 C   0  0
   42.6150   -0.5830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:0/14:1(9Z))

> <Source_Id>
HMDB09482

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16155

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   41.5410   -0.4850    0.0000 C   0  0
   41.5410    0.3400    0.0000 C   0  0  1  0  0  0
   40.8270    0.7520    0.0000 C   0  0
   40.8270   -0.8980    0.0000 O   0  0
   40.1120    0.3400    0.0000 O   0  0
   42.2560    0.7520    0.0000 O   0  0
   40.8270   -1.7230    0.0000 P   0  0
   41.6520   -1.7230    0.0000 O   0  0
   40.0020   -1.7230    0.0000 O   0  0
   40.8270   -2.5480    0.0000 O   0  0
   40.1120   -2.9600    0.0000 C   0  0
   40.1120   -3.7850    0.0000 C   0  0
   39.3980   -4.1980    0.0000 N   0  0
   24.3940    0.3400    0.0000 C   0  0
   25.1080    0.7520    0.0000 C   0  0
   25.8230    0.3400    0.0000 C   0  0
   26.5370    0.7520    0.0000 C   0  0
   27.2520    0.3400    0.0000 C   0  0
   27.9660    0.7520    0.0000 C   0  0
   28.6810    0.3400    0.0000 C   0  0
   29.3950    0.7520    0.0000 C   0  0
   30.1100    0.3400    0.0000 C   0  0
   30.8240    0.7520    0.0000 C   0  0
   31.5390    0.3400    0.0000 C   0  0
   32.2530    0.7520    0.0000 C   0  0
   32.9680    0.3400    0.0000 C   0  0
   33.6820    0.7520    0.0000 C   0  0
   34.3970    0.3400    0.0000 C   0  0
   35.1110    0.7520    0.0000 C   0  0
   35.8260    0.3400    0.0000 C   0  0
   36.5400    0.7520    0.0000 C   0  0
   37.2540    0.3400    0.0000 C   0  0
   37.9690    0.7520    0.0000 C   0  0
   38.6830    0.3400    0.0000 C   0  0
   39.3980    0.7520    0.0000 C   0  0
   39.3980    1.5770    0.0000 O   0  0
   52.9730    0.3400    0.0000 C   0  0
   52.2580    0.7520    0.0000 C   0  0
   51.5440    0.3400    0.0000 C   0  0
   50.8290    0.7520    0.0000 C   0  0
   50.1150    0.3400    0.0000 C   0  0
   49.4000    0.7520    0.0000 C   0  0
   48.6860    0.3400    0.0000 C   0  0
   47.9720    0.7520    0.0000 C   0  0
   47.2570    0.3400    0.0000 C   0  0
   46.5430    0.7520    0.0000 C   0  0
   45.8280    0.3400    0.0000 C   0  0
   45.1140    0.7520    0.0000 C   0  0
   44.3990    0.3400    0.0000 C   0  0
   43.6850    0.7520    0.0000 C   0  0
   42.9700    0.3400    0.0000 C   0  0
   42.9700   -0.4850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:0/15:0)

> <Source_Id>
HMDB09483

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
16156

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   40.3810  -11.6260    0.0000 C   0  0
   40.3810  -12.4510    0.0000 C   0  0  1  0  0  0
   39.6660  -12.8630    0.0000 C   0  0
   41.0950  -11.2130    0.0000 O   0  0
   38.9520  -12.4510    0.0000 O   0  0
   41.0950  -12.8630    0.0000 O   0  0
   41.0950  -10.3880    0.0000 P   0  0
   40.2700  -10.3880    0.0000 O   0  0
   41.9200  -10.3880    0.0000 O   0  0
   41.0950   -9.5630    0.0000 O   0  0
   41.8100   -9.1510    0.0000 C   0  0
   41.8100   -8.3260    0.0000 C   0  0
   42.5240   -7.9130    0.0000 N   0  0
   23.2330  -12.4510    0.0000 C   0  0
   23.9480  -12.8630    0.0000 C   0  0
   24.6620  -12.4510    0.0000 C   0  0
   25.3770  -12.8630    0.0000 C   0  0
   26.0910  -12.4510    0.0000 C   0  0
   26.8060  -12.8630    0.0000 C   0  0
   27.5200  -12.4510    0.0000 C   0  0
   28.2350  -12.8630    0.0000 C   0  0
   28.9490  -12.4510    0.0000 C   0  0
   29.6640  -12.8630    0.0000 C   0  0
   30.3780  -12.4510    0.0000 C   0  0
   31.0930  -12.8630    0.0000 C   0  0
   31.8070  -12.4510    0.0000 C   0  0
   32.5220  -12.8630    0.0000 C   0  0
   33.2360  -12.4510    0.0000 C   0  0
   33.9500  -12.8630    0.0000 C   0  0
   34.6650  -12.4510    0.0000 C   0  0
   35.3790  -12.8630    0.0000 C   0  0
   36.0940  -12.4510    0.0000 C   0  0
   36.8080  -12.8630    0.0000 C   0  0
   37.5230  -12.4510    0.0000 C   0  0
   38.2370  -12.8630    0.0000 C   0  0
   38.2370  -13.6880    0.0000 O   0  0
   52.5270  -12.8630    0.0000 C   0  0
   51.8120  -12.4510    0.0000 C   0  0
   51.0980  -12.8630    0.0000 C   0  0
   50.3830  -12.4510    0.0000 C   0  0
   49.6690  -12.8630    0.0000 C   0  0
   48.9540  -12.4510    0.0000 C   0  0
   48.2400  -12.8630    0.0000 C   0  0
   47.5250  -12.4510    0.0000 C   0  0
   46.8110  -12.8630    0.0000 C   0  0
   46.0960  -12.4510    0.0000 C   0  0
   45.3820  -12.8630    0.0000 C   0  0
   44.6680  -12.4510    0.0000 C   0  0
   43.9530  -12.8630    0.0000 C   0  0
   43.2390  -12.4510    0.0000 C   0  0
   42.5240  -12.8630    0.0000 C   0  0
   41.8100  -12.4510    0.0000 C   0  0
   41.8100  -11.6260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:0/16:0)

> <Source_Id>
HMDB09484

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16157

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   41.1640   -0.3200    0.0000 C   0  0
   41.1640    0.5050    0.0000 C   0  0  1  0  0  0
   40.4500    0.9180    0.0000 C   0  0
   40.4500   -0.7320    0.0000 O   0  0
   39.7350    0.5050    0.0000 O   0  0
   41.8780    0.9180    0.0000 O   0  0
   40.4500   -1.5570    0.0000 P   0  0
   41.2740   -1.5570    0.0000 O   0  0
   39.6240   -1.5570    0.0000 O   0  0
   40.4500   -2.3820    0.0000 O   0  0
   39.7350   -2.7950    0.0000 C   0  0
   39.7350   -3.6200    0.0000 C   0  0
   39.0200   -4.0320    0.0000 N   0  0
   24.0170    0.5050    0.0000 C   0  0
   24.7310    0.9180    0.0000 C   0  0
   25.4460    0.5050    0.0000 C   0  0
   26.1600    0.9180    0.0000 C   0  0
   26.8740    0.5050    0.0000 C   0  0
   27.5890    0.9180    0.0000 C   0  0
   28.3040    0.5050    0.0000 C   0  0
   29.0180    0.9180    0.0000 C   0  0
   29.7320    0.5050    0.0000 C   0  0
   30.4470    0.9180    0.0000 C   0  0
   31.1610    0.5050    0.0000 C   0  0
   31.8760    0.9180    0.0000 C   0  0
   32.5900    0.5050    0.0000 C   0  0
   33.3050    0.9180    0.0000 C   0  0
   34.0190    0.5050    0.0000 C   0  0
   34.7340    0.9180    0.0000 C   0  0
   35.4480    0.5050    0.0000 C   0  0
   36.1630    0.9180    0.0000 C   0  0
   36.8770    0.5050    0.0000 C   0  0
   37.5920    0.9180    0.0000 C   0  0
   38.3060    0.5050    0.0000 C   0  0
   39.0200    0.9180    0.0000 C   0  0
   39.0200    1.7430    0.0000 O   0  0
   46.8800    4.6300    0.0000 C   0  0
   47.5940    4.2180    0.0000 C   0  0
   47.5940    3.3930    0.0000 C   0  0
   48.3090    2.9800    0.0000 C   0  0
   48.3090    2.1550    0.0000 C   0  0
   49.0230    1.7430    0.0000 C   0  0
   49.0230    0.9180    0.0000 C   0  0
   48.3090    0.5050    0.0000 C   0  0
   47.5940    0.9180    0.0000 C   0  0
   46.8800    0.5050    0.0000 C   0  0
   46.1650    0.9180    0.0000 C   0  0
   45.4510    0.5050    0.0000 C   0  0
   44.7360    0.9180    0.0000 C   0  0
   44.0220    0.5050    0.0000 C   0  0
   43.3070    0.9180    0.0000 C   0  0
   42.5930    0.5050    0.0000 C   0  0
   42.5930   -0.3200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:0/16:1(9Z))

> <Source_Id>
HMDB09485

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16158

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   40.5690  -11.9370    0.0000 C   0  0
   40.5690  -12.7620    0.0000 C   0  0  1  0  0  0
   39.8550  -13.1740    0.0000 C   0  0
   41.2840  -11.5240    0.0000 O   0  0
   39.1400  -12.7620    0.0000 O   0  0
   41.2840  -13.1740    0.0000 O   0  0
   41.2840  -10.7000    0.0000 P   0  0
   40.4590  -10.7000    0.0000 O   0  0
   42.1090  -10.7000    0.0000 O   0  0
   41.2840   -9.8740    0.0000 O   0  0
   41.9980   -9.4620    0.0000 C   0  0
   41.9980   -8.6370    0.0000 C   0  0
   42.7120   -8.2240    0.0000 N   0  0
   23.4220  -12.7620    0.0000 C   0  0
   24.1360  -13.1740    0.0000 C   0  0
   24.8510  -12.7620    0.0000 C   0  0
   25.5650  -13.1740    0.0000 C   0  0
   26.2800  -12.7620    0.0000 C   0  0
   26.9940  -13.1740    0.0000 C   0  0
   27.7090  -12.7620    0.0000 C   0  0
   28.4230  -13.1740    0.0000 C   0  0
   29.1380  -12.7620    0.0000 C   0  0
   29.8520  -13.1740    0.0000 C   0  0
   30.5660  -12.7620    0.0000 C   0  0
   31.2810  -13.1740    0.0000 C   0  0
   31.9960  -12.7620    0.0000 C   0  0
   32.7100  -13.1740    0.0000 C   0  0
   33.4240  -12.7620    0.0000 C   0  0
   34.1390  -13.1740    0.0000 C   0  0
   34.8530  -12.7620    0.0000 C   0  0
   35.5680  -13.1740    0.0000 C   0  0
   36.2820  -12.7620    0.0000 C   0  0
   36.9970  -13.1740    0.0000 C   0  0
   37.7110  -12.7620    0.0000 C   0  0
   38.4260  -13.1740    0.0000 C   0  0
   38.4260  -14.0000    0.0000 O   0  0
   54.1440  -13.1740    0.0000 C   0  0
   53.4300  -12.7620    0.0000 C   0  0
   52.7150  -13.1740    0.0000 C   0  0
   52.0010  -12.7620    0.0000 C   0  0
   51.2860  -13.1740    0.0000 C   0  0
   50.5720  -12.7620    0.0000 C   0  0
   49.8570  -13.1740    0.0000 C   0  0
   49.1430  -12.7620    0.0000 C   0  0
   48.4280  -13.1740    0.0000 C   0  0
   47.7140  -12.7620    0.0000 C   0  0
   46.9990  -13.1740    0.0000 C   0  0
   46.2850  -12.7620    0.0000 C   0  0
   45.5700  -13.1740    0.0000 C   0  0
   44.8560  -12.7620    0.0000 C   0  0
   44.1420  -13.1740    0.0000 C   0  0
   43.4270  -12.7620    0.0000 C   0  0
   42.7120  -13.1740    0.0000 C   0  0
   41.9980  -12.7620    0.0000 C   0  0
   41.9980  -11.9370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:0)

> <Source_Id>
HMDB09486

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
16159

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   41.3790   -0.0620    0.0000 C   0  0
   41.3790    0.7630    0.0000 C   0  0  1  0  0  0
   40.6650    1.1760    0.0000 C   0  0
   40.6650   -0.4740    0.0000 O   0  0
   39.9500    0.7630    0.0000 O   0  0
   42.0940    1.1760    0.0000 O   0  0
   40.6650   -1.3000    0.0000 P   0  0
   41.4900   -1.3000    0.0000 O   0  0
   39.8400   -1.3000    0.0000 O   0  0
   40.6650   -2.1240    0.0000 O   0  0
   39.9500   -2.5370    0.0000 C   0  0
   39.9500   -3.3620    0.0000 C   0  0
   39.2360   -3.7740    0.0000 N   0  0
   24.2320    0.7630    0.0000 C   0  0
   24.9460    1.1760    0.0000 C   0  0
   25.6610    0.7630    0.0000 C   0  0
   26.3760    1.1760    0.0000 C   0  0
   27.0900    0.7630    0.0000 C   0  0
   27.8040    1.1760    0.0000 C   0  0
   28.5190    0.7630    0.0000 C   0  0
   29.2330    1.1760    0.0000 C   0  0
   29.9480    0.7630    0.0000 C   0  0
   30.6620    1.1760    0.0000 C   0  0
   31.3770    0.7630    0.0000 C   0  0
   32.0910    1.1760    0.0000 C   0  0
   32.8060    0.7630    0.0000 C   0  0
   33.5200    1.1760    0.0000 C   0  0
   34.2350    0.7630    0.0000 C   0  0
   34.9490    1.1760    0.0000 C   0  0
   35.6640    0.7630    0.0000 C   0  0
   36.3780    1.1760    0.0000 C   0  0
   37.0920    0.7630    0.0000 C   0  0
   37.8070    1.1760    0.0000 C   0  0
   38.5220    0.7630    0.0000 C   0  0
   39.2360    1.1760    0.0000 C   0  0
   39.2360    2.0010    0.0000 O   0  0
   48.5240    4.8880    0.0000 C   0  0
   49.2380    4.4760    0.0000 C   0  0
   49.2380    3.6500    0.0000 C   0  0
   49.9530    3.2380    0.0000 C   0  0
   49.9530    2.4130    0.0000 C   0  0
   50.6680    2.0010    0.0000 C   0  0
   50.6680    1.1760    0.0000 C   0  0
   49.9530    0.7630    0.0000 C   0  0
   49.2380    1.1760    0.0000 C   0  0
   48.5240    0.7630    0.0000 C   0  0
   47.8100    1.1760    0.0000 C   0  0
   47.0950    0.7630    0.0000 C   0  0
   46.3810    1.1760    0.0000 C   0  0
   45.6660    0.7630    0.0000 C   0  0
   44.9520    1.1760    0.0000 C   0  0
   44.2370    0.7630    0.0000 C   0  0
   43.5230    1.1760    0.0000 C   0  0
   42.8080    0.7630    0.0000 C   0  0
   42.8080   -0.0620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:1(11Z))
LMGP02010154

> <Source_Id>
HMDB09487
LMGP02010154

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16160

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   41.0480   -0.0490    0.0000 C   0  0
   41.0480    0.7760    0.0000 C   0  0  1  0  0  0
   40.3330    1.1880    0.0000 C   0  0
   40.3330   -0.4620    0.0000 O   0  0
   39.6190    0.7760    0.0000 O   0  0
   41.7620    1.1880    0.0000 O   0  0
   40.3330   -1.2870    0.0000 P   0  0
   41.1580   -1.2870    0.0000 O   0  0
   39.5080   -1.2870    0.0000 O   0  0
   40.3330   -2.1120    0.0000 O   0  0
   39.6190   -2.5240    0.0000 C   0  0
   39.6190   -3.3490    0.0000 C   0  0
   38.9040   -3.7620    0.0000 N   0  0
   23.9010    0.7760    0.0000 C   0  0
   24.6150    1.1880    0.0000 C   0  0
   25.3300    0.7760    0.0000 C   0  0
   26.0440    1.1880    0.0000 C   0  0
   26.7580    0.7760    0.0000 C   0  0
   27.4730    1.1880    0.0000 C   0  0
   28.1870    0.7760    0.0000 C   0  0
   28.9020    1.1880    0.0000 C   0  0
   29.6160    0.7760    0.0000 C   0  0
   30.3310    1.1880    0.0000 C   0  0
   31.0450    0.7760    0.0000 C   0  0
   31.7600    1.1880    0.0000 C   0  0
   32.4740    0.7760    0.0000 C   0  0
   33.1890    1.1880    0.0000 C   0  0
   33.9030    0.7760    0.0000 C   0  0
   34.6180    1.1880    0.0000 C   0  0
   35.3320    0.7760    0.0000 C   0  0
   36.0470    1.1880    0.0000 C   0  0
   36.7610    0.7760    0.0000 C   0  0
   37.4760    1.1880    0.0000 C   0  0
   38.1900    0.7760    0.0000 C   0  0
   38.9040    1.1880    0.0000 C   0  0
   38.9040    2.0130    0.0000 O   0  0
   46.0490    6.1380    0.0000 C   0  0
   46.7640    5.7260    0.0000 C   0  0
   46.7640    4.9010    0.0000 C   0  0
   47.4780    4.4880    0.0000 C   0  0
   47.4780    3.6630    0.0000 C   0  0
   48.1930    3.2510    0.0000 C   0  0
   48.1930    2.4260    0.0000 C   0  0
   48.9070    2.0130    0.0000 C   0  0
   48.9070    1.1880    0.0000 C   0  0
   48.1930    0.7760    0.0000 C   0  0
   47.4780    1.1880    0.0000 C   0  0
   46.7640    0.7760    0.0000 C   0  0
   46.0490    1.1880    0.0000 C   0  0
   45.3350    0.7760    0.0000 C   0  0
   44.6200    1.1880    0.0000 C   0  0
   43.9060    0.7760    0.0000 C   0  0
   43.1910    1.1880    0.0000 C   0  0
   42.4770    0.7760    0.0000 C   0  0
   42.4770   -0.0490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:1(9Z))
LMGP02010155

> <Source_Id>
HMDB09488
LMGP02010155

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16161

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   41.2030   -0.1130    0.0000 C   0  0
   41.2030    0.7120    0.0000 C   0  0  1  0  0  0
   40.4880    1.1240    0.0000 C   0  0
   40.4880   -0.5260    0.0000 O   0  0
   39.7740    0.7120    0.0000 O   0  0
   41.9170    1.1240    0.0000 O   0  0
   40.4880   -1.3500    0.0000 P   0  0
   41.3130   -1.3500    0.0000 O   0  0
   39.6630   -1.3500    0.0000 O   0  0
   40.4880   -2.1760    0.0000 O   0  0
   39.7740   -2.5880    0.0000 C   0  0
   39.7740   -3.4130    0.0000 C   0  0
   39.0590   -3.8260    0.0000 N   0  0
   24.0550    0.7120    0.0000 C   0  0
   24.7700    1.1240    0.0000 C   0  0
   25.4840    0.7120    0.0000 C   0  0
   26.1990    1.1240    0.0000 C   0  0
   26.9130    0.7120    0.0000 C   0  0
   27.6280    1.1240    0.0000 C   0  0
   28.3420    0.7120    0.0000 C   0  0
   29.0570    1.1240    0.0000 C   0  0
   29.7710    0.7120    0.0000 C   0  0
   30.4860    1.1240    0.0000 C   0  0
   31.2000    0.7120    0.0000 C   0  0
   31.9140    1.1240    0.0000 C   0  0
   32.6290    0.7120    0.0000 C   0  0
   33.3430    1.1240    0.0000 C   0  0
   34.0580    0.7120    0.0000 C   0  0
   34.7720    1.1240    0.0000 C   0  0
   35.4870    0.7120    0.0000 C   0  0
   36.2010    1.1240    0.0000 C   0  0
   36.9160    0.7120    0.0000 C   0  0
   37.6300    1.1240    0.0000 C   0  0
   38.3450    0.7120    0.0000 C   0  0
   39.0590    1.1240    0.0000 C   0  0
   39.0590    1.9500    0.0000 O   0  0
   46.2040    3.6000    0.0000 C   0  0
   46.9180    3.1870    0.0000 C   0  0
   47.6330    3.6000    0.0000 C   0  0
   48.3470    3.1870    0.0000 C   0  0
   49.0620    3.6000    0.0000 C   0  0
   49.7760    3.1870    0.0000 C   0  0
   49.7760    2.3620    0.0000 C   0  0
   49.0620    1.9500    0.0000 C   0  0
   49.0620    1.1240    0.0000 C   0  0
   48.3470    0.7120    0.0000 C   0  0
   47.6330    1.1240    0.0000 C   0  0
   46.9180    0.7120    0.0000 C   0  0
   46.2040    1.1240    0.0000 C   0  0
   45.4890    0.7120    0.0000 C   0  0
   44.7750    1.1240    0.0000 C   0  0
   44.0600    0.7120    0.0000 C   0  0
   43.3460    1.1240    0.0000 C   0  0
   42.6320    0.7120    0.0000 C   0  0
   42.6320   -0.1130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09489

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16162

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   39.9280  -11.0240    0.0000 C   0  0
   39.9280  -11.8490    0.0000 C   0  0  1  0  0  0
   39.2140  -12.2610    0.0000 C   0  0
   40.6430  -10.6110    0.0000 O   0  0
   38.4990  -11.8490    0.0000 O   0  0
   40.6430  -12.2610    0.0000 O   0  0
   40.6430   -9.7860    0.0000 P   0  0
   39.8180   -9.7860    0.0000 O   0  0
   41.4680   -9.7860    0.0000 O   0  0
   40.6430   -8.9610    0.0000 O   0  0
   41.3570   -8.5490    0.0000 C   0  0
   41.3570   -7.7240    0.0000 C   0  0
   42.0720   -7.3110    0.0000 N   0  0
   22.7810  -11.8490    0.0000 C   0  0
   23.4950  -12.2610    0.0000 C   0  0
   24.2100  -11.8490    0.0000 C   0  0
   24.9240  -12.2610    0.0000 C   0  0
   25.6390  -11.8490    0.0000 C   0  0
   26.3530  -12.2610    0.0000 C   0  0
   27.0680  -11.8490    0.0000 C   0  0
   27.7820  -12.2610    0.0000 C   0  0
   28.4970  -11.8490    0.0000 C   0  0
   29.2110  -12.2610    0.0000 C   0  0
   29.9260  -11.8490    0.0000 C   0  0
   30.6400  -12.2610    0.0000 C   0  0
   31.3550  -11.8490    0.0000 C   0  0
   32.0690  -12.2610    0.0000 C   0  0
   32.7840  -11.8490    0.0000 C   0  0
   33.4980  -12.2610    0.0000 C   0  0
   34.2120  -11.8490    0.0000 C   0  0
   34.9270  -12.2610    0.0000 C   0  0
   35.6410  -11.8490    0.0000 C   0  0
   36.3560  -12.2610    0.0000 C   0  0
   37.0700  -11.8490    0.0000 C   0  0
   37.7850  -12.2610    0.0000 C   0  0
   37.7850  -13.0860    0.0000 O   0  0
   42.7860  -11.0240    0.0000 C   0  0
   43.5010  -10.6110    0.0000 C   0  0
   43.5010   -9.7860    0.0000 C   0  0
   44.2150   -9.3740    0.0000 C   0  0
   44.2150   -8.5490    0.0000 C   0  0
   44.9300   -8.1360    0.0000 C   0  0
   45.6440   -8.5490    0.0000 C   0  0
   45.6440   -9.3740    0.0000 C   0  0
   46.3580   -9.7860    0.0000 C   0  0
   46.3580  -10.6110    0.0000 C   0  0
   45.6440  -11.0240    0.0000 C   0  0
   45.6440  -11.8490    0.0000 C   0  0
   44.9300  -12.2610    0.0000 C   0  0
   44.2150  -11.8490    0.0000 C   0  0
   43.5010  -12.2610    0.0000 C   0  0
   42.7860  -11.8490    0.0000 C   0  0
   42.0720  -12.2610    0.0000 C   0  0
   41.3570  -11.8490    0.0000 C   0  0
   41.3570  -11.0240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09490

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16163

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   41.2030   -0.0180    0.0000 C   0  0
   41.2030    0.8070    0.0000 C   0  0  1  0  0  0
   40.4880    1.2190    0.0000 C   0  0
   40.4880   -0.4310    0.0000 O   0  0
   39.7740    0.8070    0.0000 O   0  0
   41.9170    1.2190    0.0000 O   0  0
   40.4880   -1.2560    0.0000 P   0  0
   41.3130   -1.2560    0.0000 O   0  0
   39.6630   -1.2560    0.0000 O   0  0
   40.4880   -2.0810    0.0000 O   0  0
   39.7740   -2.4930    0.0000 C   0  0
   39.7740   -3.3180    0.0000 C   0  0
   39.0590   -3.7310    0.0000 N   0  0
   24.0550    0.8070    0.0000 C   0  0
   24.7700    1.2190    0.0000 C   0  0
   25.4840    0.8070    0.0000 C   0  0
   26.1990    1.2190    0.0000 C   0  0
   26.9130    0.8070    0.0000 C   0  0
   27.6280    1.2190    0.0000 C   0  0
   28.3420    0.8070    0.0000 C   0  0
   29.0570    1.2190    0.0000 C   0  0
   29.7710    0.8070    0.0000 C   0  0
   30.4860    1.2190    0.0000 C   0  0
   31.2000    0.8070    0.0000 C   0  0
   31.9140    1.2190    0.0000 C   0  0
   32.6290    0.8070    0.0000 C   0  0
   33.3430    1.2190    0.0000 C   0  0
   34.0580    0.8070    0.0000 C   0  0
   34.7720    1.2190    0.0000 C   0  0
   35.4870    0.8070    0.0000 C   0  0
   36.2010    1.2190    0.0000 C   0  0
   36.9160    0.8070    0.0000 C   0  0
   37.6300    1.2190    0.0000 C   0  0
   38.3450    0.8070    0.0000 C   0  0
   39.0590    1.2190    0.0000 C   0  0
   39.0590    2.0440    0.0000 O   0  0
   46.9180    4.9320    0.0000 C   0  0
   47.6330    4.5190    0.0000 C   0  0
   48.3470    4.9320    0.0000 C   0  0
   49.0620    4.5190    0.0000 C   0  0
   49.0620    3.6940    0.0000 C   0  0
   49.7760    3.2820    0.0000 C   0  0
   49.7760    2.4570    0.0000 C   0  0
   49.0620    2.0440    0.0000 C   0  0
   49.0620    1.2190    0.0000 C   0  0
   48.3470    0.8070    0.0000 C   0  0
   47.6330    1.2190    0.0000 C   0  0
   46.9180    0.8070    0.0000 C   0  0
   46.2040    1.2190    0.0000 C   0  0
   45.4890    0.8070    0.0000 C   0  0
   44.7750    1.2190    0.0000 C   0  0
   44.0600    0.8070    0.0000 C   0  0
   43.3460    1.2190    0.0000 C   0  0
   42.6320    0.8070    0.0000 C   0  0
   42.6320   -0.0180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09491

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16164

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   39.9280  -10.9140    0.0000 C   0  0
   39.9280  -11.7390    0.0000 C   0  0  1  0  0  0
   39.2140  -12.1520    0.0000 C   0  0
   40.6430  -10.5020    0.0000 O   0  0
   38.4990  -11.7390    0.0000 O   0  0
   40.6430  -12.1520    0.0000 O   0  0
   40.6430   -9.6770    0.0000 P   0  0
   39.8180   -9.6770    0.0000 O   0  0
   41.4680   -9.6770    0.0000 O   0  0
   40.6430   -8.8520    0.0000 O   0  0
   41.3570   -8.4390    0.0000 C   0  0
   41.3570   -7.6140    0.0000 C   0  0
   42.0720   -7.2020    0.0000 N   0  0
   22.7810  -11.7390    0.0000 C   0  0
   23.4950  -12.1520    0.0000 C   0  0
   24.2100  -11.7390    0.0000 C   0  0
   24.9240  -12.1520    0.0000 C   0  0
   25.6390  -11.7390    0.0000 C   0  0
   26.3530  -12.1520    0.0000 C   0  0
   27.0680  -11.7390    0.0000 C   0  0
   27.7820  -12.1520    0.0000 C   0  0
   28.4970  -11.7390    0.0000 C   0  0
   29.2110  -12.1520    0.0000 C   0  0
   29.9260  -11.7390    0.0000 C   0  0
   30.6400  -12.1520    0.0000 C   0  0
   31.3550  -11.7390    0.0000 C   0  0
   32.0690  -12.1520    0.0000 C   0  0
   32.7840  -11.7390    0.0000 C   0  0
   33.4980  -12.1520    0.0000 C   0  0
   34.2120  -11.7390    0.0000 C   0  0
   34.9270  -12.1520    0.0000 C   0  0
   35.6410  -11.7390    0.0000 C   0  0
   36.3560  -12.1520    0.0000 C   0  0
   37.0700  -11.7390    0.0000 C   0  0
   37.7850  -12.1520    0.0000 C   0  0
   37.7850  -12.9770    0.0000 O   0  0
   42.0720   -9.6770    0.0000 C   0  0
   42.7860   -9.2640    0.0000 C   0  0
   42.7860   -8.4390    0.0000 C   0  0
   43.5010   -8.0270    0.0000 C   0  0
   44.2150   -8.4390    0.0000 C   0  0
   44.9300   -8.0270    0.0000 C   0  0
   45.6440   -8.4390    0.0000 C   0  0
   45.6440   -9.2640    0.0000 C   0  0
   46.3580   -9.6770    0.0000 C   0  0
   46.3580  -10.5020    0.0000 C   0  0
   45.6440  -10.9140    0.0000 C   0  0
   45.6440  -11.7390    0.0000 C   0  0
   44.9300  -12.1520    0.0000 C   0  0
   44.2150  -11.7390    0.0000 C   0  0
   43.5010  -12.1520    0.0000 C   0  0
   42.7860  -11.7390    0.0000 C   0  0
   42.0720  -12.1520    0.0000 C   0  0
   41.3570  -11.7390    0.0000 C   0  0
   41.3570  -10.9140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09492

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16165

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   40.7380  -12.2510    0.0000 C   0  0
   40.7380  -13.0760    0.0000 C   0  0  1  0  0  0
   40.0240  -13.4890    0.0000 C   0  0
   41.4520  -11.8390    0.0000 O   0  0
   39.3090  -13.0760    0.0000 O   0  0
   41.4520  -13.4890    0.0000 O   0  0
   41.4520  -11.0140    0.0000 P   0  0
   40.6270  -11.0140    0.0000 O   0  0
   42.2770  -11.0140    0.0000 O   0  0
   41.4520  -10.1890    0.0000 O   0  0
   42.1670   -9.7760    0.0000 C   0  0
   42.1670   -8.9510    0.0000 C   0  0
   42.8810   -8.5390    0.0000 N   0  0
   23.5910  -13.0760    0.0000 C   0  0
   24.3050  -13.4890    0.0000 C   0  0
   25.0200  -13.0760    0.0000 C   0  0
   25.7340  -13.4890    0.0000 C   0  0
   26.4480  -13.0760    0.0000 C   0  0
   27.1630  -13.4890    0.0000 C   0  0
   27.8780  -13.0760    0.0000 C   0  0
   28.5920  -13.4890    0.0000 C   0  0
   29.3060  -13.0760    0.0000 C   0  0
   30.0210  -13.4890    0.0000 C   0  0
   30.7350  -13.0760    0.0000 C   0  0
   31.4500  -13.4890    0.0000 C   0  0
   32.1640  -13.0760    0.0000 C   0  0
   32.8790  -13.4890    0.0000 C   0  0
   33.5930  -13.0760    0.0000 C   0  0
   34.3080  -13.4890    0.0000 C   0  0
   35.0220  -13.0760    0.0000 C   0  0
   35.7370  -13.4890    0.0000 C   0  0
   36.4510  -13.0760    0.0000 C   0  0
   37.1660  -13.4890    0.0000 C   0  0
   37.8800  -13.0760    0.0000 C   0  0
   38.5940  -13.4890    0.0000 C   0  0
   38.5940  -14.3140    0.0000 O   0  0
   55.7420  -13.4890    0.0000 C   0  0
   55.0270  -13.0760    0.0000 C   0  0
   54.3130  -13.4890    0.0000 C   0  0
   53.5980  -13.0760    0.0000 C   0  0
   52.8840  -13.4890    0.0000 C   0  0
   52.1700  -13.0760    0.0000 C   0  0
   51.4550  -13.4890    0.0000 C   0  0
   50.7400  -13.0760    0.0000 C   0  0
   50.0260  -13.4890    0.0000 C   0  0
   49.3120  -13.0760    0.0000 C   0  0
   48.5970  -13.4890    0.0000 C   0  0
   47.8830  -13.0760    0.0000 C   0  0
   47.1680  -13.4890    0.0000 C   0  0
   46.4540  -13.0760    0.0000 C   0  0
   45.7390  -13.4890    0.0000 C   0  0
   45.0250  -13.0760    0.0000 C   0  0
   44.3100  -13.4890    0.0000 C   0  0
   43.5960  -13.0760    0.0000 C   0  0
   42.8810  -13.4890    0.0000 C   0  0
   42.1670  -13.0760    0.0000 C   0  0
   42.1670  -12.2510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:0)

> <Source_Id>
HMDB09493

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
16166

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   41.2530    0.2150    0.0000 C   0  0
   41.2530    1.0400    0.0000 C   0  0  1  0  0  0
   40.5390    1.4520    0.0000 C   0  0
   40.5390   -0.1980    0.0000 O   0  0
   39.8240    1.0400    0.0000 O   0  0
   41.9680    1.4520    0.0000 O   0  0
   40.5390   -1.0230    0.0000 P   0  0
   41.3640   -1.0230    0.0000 O   0  0
   39.7140   -1.0230    0.0000 O   0  0
   40.5390   -1.8480    0.0000 O   0  0
   39.8240   -2.2600    0.0000 C   0  0
   39.8240   -3.0850    0.0000 C   0  0
   39.1100   -3.4980    0.0000 N   0  0
   24.1060    1.0400    0.0000 C   0  0
   24.8200    1.4520    0.0000 C   0  0
   25.5350    1.0400    0.0000 C   0  0
   26.2490    1.4520    0.0000 C   0  0
   26.9640    1.0400    0.0000 C   0  0
   27.6780    1.4520    0.0000 C   0  0
   28.3930    1.0400    0.0000 C   0  0
   29.1070    1.4520    0.0000 C   0  0
   29.8220    1.0400    0.0000 C   0  0
   30.5360    1.4520    0.0000 C   0  0
   31.2510    1.0400    0.0000 C   0  0
   31.9650    1.4520    0.0000 C   0  0
   32.6800    1.0400    0.0000 C   0  0
   33.3940    1.4520    0.0000 C   0  0
   34.1090    1.0400    0.0000 C   0  0
   34.8230    1.4520    0.0000 C   0  0
   35.5380    1.0400    0.0000 C   0  0
   36.2520    1.4520    0.0000 C   0  0
   36.9660    1.0400    0.0000 C   0  0
   37.6810    1.4520    0.0000 C   0  0
   38.3950    1.0400    0.0000 C   0  0
   39.1100    1.4520    0.0000 C   0  0
   39.1100    2.2770    0.0000 O   0  0
   47.6840    6.4020    0.0000 C   0  0
   48.3980    5.9900    0.0000 C   0  0
   48.3980    5.1650    0.0000 C   0  0
   49.1120    4.7520    0.0000 C   0  0
   49.1120    3.9270    0.0000 C   0  0
   49.8270    3.5150    0.0000 C   0  0
   49.8270    2.6900    0.0000 C   0  0
   50.5410    2.2770    0.0000 C   0  0
   50.5410    1.4520    0.0000 C   0  0
   49.8270    1.0400    0.0000 C   0  0
   49.1120    1.4520    0.0000 C   0  0
   48.3980    1.0400    0.0000 C   0  0
   47.6840    1.4520    0.0000 C   0  0
   46.9690    1.0400    0.0000 C   0  0
   46.2550    1.4520    0.0000 C   0  0
   45.5400    1.0400    0.0000 C   0  0
   44.8260    1.4520    0.0000 C   0  0
   44.1110    1.0400    0.0000 C   0  0
   43.3970    1.4520    0.0000 C   0  0
   42.6820    1.0400    0.0000 C   0  0
   42.6820    0.2150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:1(11Z))
LMGP02010290

> <Source_Id>
HMDB09494
LMGP02010290

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16167

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   41.4030    0.1530    0.0000 C   0  0
   41.4030    0.9780    0.0000 C   0  0  1  0  0  0
   40.6880    1.3910    0.0000 C   0  0
   40.6880   -0.2590    0.0000 O   0  0
   39.9740    0.9780    0.0000 O   0  0
   42.1170    1.3910    0.0000 O   0  0
   40.6880   -1.0840    0.0000 P   0  0
   41.5130   -1.0840    0.0000 O   0  0
   39.8630   -1.0840    0.0000 O   0  0
   40.6880   -1.9090    0.0000 O   0  0
   39.9740   -2.3220    0.0000 C   0  0
   39.9740   -3.1470    0.0000 C   0  0
   39.2590   -3.5590    0.0000 N   0  0
   24.2550    0.9780    0.0000 C   0  0
   24.9700    1.3910    0.0000 C   0  0
   25.6840    0.9780    0.0000 C   0  0
   26.3990    1.3910    0.0000 C   0  0
   27.1130    0.9780    0.0000 C   0  0
   27.8280    1.3910    0.0000 C   0  0
   28.5420    0.9780    0.0000 C   0  0
   29.2570    1.3910    0.0000 C   0  0
   29.9710    0.9780    0.0000 C   0  0
   30.6860    1.3910    0.0000 C   0  0
   31.4000    0.9780    0.0000 C   0  0
   32.1140    1.3910    0.0000 C   0  0
   32.8290    0.9780    0.0000 C   0  0
   33.5430    1.3910    0.0000 C   0  0
   34.2580    0.9780    0.0000 C   0  0
   34.9720    1.3910    0.0000 C   0  0
   35.6870    0.9780    0.0000 C   0  0
   36.4010    1.3910    0.0000 C   0  0
   37.1160    0.9780    0.0000 C   0  0
   37.8300    1.3910    0.0000 C   0  0
   38.5450    0.9780    0.0000 C   0  0
   39.2590    1.3910    0.0000 C   0  0
   39.2590    2.2160    0.0000 O   0  0
   47.8330    3.8660    0.0000 C   0  0
   48.5470    3.4530    0.0000 C   0  0
   49.2620    3.8660    0.0000 C   0  0
   49.9760    3.4530    0.0000 C   0  0
   50.6910    3.8660    0.0000 C   0  0
   51.4050    3.4530    0.0000 C   0  0
   51.4050    2.6280    0.0000 C   0  0
   50.6910    2.2160    0.0000 C   0  0
   50.6910    1.3910    0.0000 C   0  0
   49.9760    0.9780    0.0000 C   0  0
   49.2620    1.3910    0.0000 C   0  0
   48.5470    0.9780    0.0000 C   0  0
   47.8330    1.3910    0.0000 C   0  0
   47.1180    0.9780    0.0000 C   0  0
   46.4040    1.3910    0.0000 C   0  0
   45.6890    0.9780    0.0000 C   0  0
   44.9750    1.3910    0.0000 C   0  0
   44.2600    0.9780    0.0000 C   0  0
   43.5460    1.3910    0.0000 C   0  0
   42.8320    0.9780    0.0000 C   0  0
   42.8320    0.1530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:2(11Z,14Z))

> <Source_Id>
HMDB09495

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16168

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.2180   -0.7040    0.0000 C   0  0
   16.4870   -0.3220    0.0000 C   0  0  1  0  0  0
   15.7900   -0.7630    0.0000 C   0  0
   17.9140   -0.2630    0.0000 O   0  0
   15.0590   -0.3800    0.0000 O   0  0
   16.4530    0.5030    0.0000 O   0  0
   18.6450   -0.6450    0.0000 P   0  0
   19.0280    0.0850    0.0000 O   0  0
   18.2620   -1.3760    0.0000 O   0  0
   19.3760   -1.0280    0.0000 O   0  0
   20.0730   -0.5860    0.0000 C   0  0
   20.8040   -0.9690    0.0000 C   0  0
   21.5010   -0.5280    0.0000 N   0  0
   -0.6460   -1.0280    0.0000 C   0  0
    0.0850   -1.4110    0.0000 C   0  0
    0.7820   -0.9690    0.0000 C   0  0
    1.5120   -1.3520    0.0000 C   0  0
    2.2090   -0.9100    0.0000 C   0  0
    2.9400   -1.2930    0.0000 C   0  0
    3.6370   -0.8520    0.0000 C   0  0
    4.3680   -1.2340    0.0000 C   0  0
    5.0650   -0.7930    0.0000 C   0  0
    5.7960   -1.1750    0.0000 C   0  0
    6.4930   -0.7340    0.0000 C   0  0
    7.2230   -1.1160    0.0000 C   0  0
    7.9200   -0.6750    0.0000 C   0  0
    8.6510   -1.0580    0.0000 C   0  0
    9.3480   -0.6160    0.0000 C   0  0
   10.0790   -0.9990    0.0000 C   0  0
   10.7760   -0.5570    0.0000 C   0  0
   11.5070   -0.9400    0.0000 C   0  0
   12.2040   -0.4980    0.0000 C   0  0
   12.9340   -0.8810    0.0000 C   0  0
   13.6310   -0.4390    0.0000 C   0  0
   14.3620   -0.8220    0.0000 C   0  0
   14.3960   -1.6460    0.0000 O   0  0
    9.8750    3.9470    0.0000 C   0  0
   10.5720    4.3890    0.0000 C   0  0
   11.3030    4.0060    0.0000 C   0  0
   12.0000    4.4480    0.0000 C   0  0
   12.7300    4.0650    0.0000 C   0  0
   13.4270    4.5060    0.0000 C   0  0
   14.1580    4.1240    0.0000 C   0  0
   14.8550    4.5650    0.0000 C   0  0
   14.8210    5.3900    0.0000 C   0  0
   15.5180    5.8310    0.0000 C   0  0
   16.2490    5.4480    0.0000 C   0  0
   16.9460    5.8900    0.0000 C   0  0
   17.6760    5.5070    0.0000 C   0  0
   17.7100    4.6830    0.0000 C   0  0
   18.4410    4.3000    0.0000 C   0  0
   18.4750    3.4760    0.0000 C   0  0
   17.7780    3.0340    0.0000 C   0  0
   17.8120    2.2100    0.0000 C   0  0
   17.1160    1.7690    0.0000 C   0  0
   17.1500    0.9440    0.0000 C   0  0
   17.8800    0.5620    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09496

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16169

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   40.1190  -11.3700    0.0000 C   0  0
   40.1190  -12.1950    0.0000 C   0  0  1  0  0  0
   39.4050  -12.6070    0.0000 C   0  0
   40.8340  -10.9570    0.0000 O   0  0
   38.6900  -12.1950    0.0000 O   0  0
   40.8340  -12.6070    0.0000 O   0  0
   40.8340  -10.1320    0.0000 P   0  0
   40.0090  -10.1320    0.0000 O   0  0
   41.6590  -10.1320    0.0000 O   0  0
   40.8340   -9.3070    0.0000 O   0  0
   41.5480   -8.8950    0.0000 C   0  0
   41.5480   -8.0700    0.0000 C   0  0
   42.2630   -7.6570    0.0000 N   0  0
   22.9720  -12.1950    0.0000 C   0  0
   23.6860  -12.6070    0.0000 C   0  0
   24.4010  -12.1950    0.0000 C   0  0
   25.1150  -12.6070    0.0000 C   0  0
   25.8300  -12.1950    0.0000 C   0  0
   26.5440  -12.6070    0.0000 C   0  0
   27.2590  -12.1950    0.0000 C   0  0
   27.9730  -12.6070    0.0000 C   0  0
   28.6880  -12.1950    0.0000 C   0  0
   29.4020  -12.6070    0.0000 C   0  0
   30.1170  -12.1950    0.0000 C   0  0
   30.8310  -12.6070    0.0000 C   0  0
   31.5460  -12.1950    0.0000 C   0  0
   32.2600  -12.6070    0.0000 C   0  0
   32.9740  -12.1950    0.0000 C   0  0
   33.6890  -12.6070    0.0000 C   0  0
   34.4030  -12.1950    0.0000 C   0  0
   35.1180  -12.6070    0.0000 C   0  0
   35.8320  -12.1950    0.0000 C   0  0
   36.5470  -12.6070    0.0000 C   0  0
   37.2610  -12.1950    0.0000 C   0  0
   37.9760  -12.6070    0.0000 C   0  0
   37.9760  -13.4320    0.0000 O   0  0
   44.4060  -11.3700    0.0000 C   0  0
   45.1200  -10.9570    0.0000 C   0  0
   45.1200  -10.1320    0.0000 C   0  0
   45.8350   -9.7200    0.0000 C   0  0
   45.8350   -8.8950    0.0000 C   0  0
   46.5490   -8.4820    0.0000 C   0  0
   47.2640   -8.8950    0.0000 C   0  0
   47.2640   -9.7200    0.0000 C   0  0
   47.9780  -10.1320    0.0000 C   0  0
   47.9780  -10.9570    0.0000 C   0  0
   47.2640  -11.3700    0.0000 C   0  0
   47.2640  -12.1950    0.0000 C   0  0
   46.5490  -12.6070    0.0000 C   0  0
   45.8350  -12.1950    0.0000 C   0  0
   45.1200  -12.6070    0.0000 C   0  0
   44.4060  -12.1950    0.0000 C   0  0
   43.6920  -12.6070    0.0000 C   0  0
   42.9770  -12.1950    0.0000 C   0  0
   42.2630  -12.6070    0.0000 C   0  0
   41.5480  -12.1950    0.0000 C   0  0
   41.5480  -11.3700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16170

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.8980   -0.3960    0.0000 C   0  0
   16.1670   -0.0140    0.0000 C   0  0  1  0  0  0
   15.4700   -0.4550    0.0000 C   0  0
   17.5940    0.0450    0.0000 O   0  0
   14.7390   -0.0720    0.0000 O   0  0
   16.1330    0.8110    0.0000 O   0  0
   18.3250   -0.3380    0.0000 P   0  0
   18.7080    0.3930    0.0000 O   0  0
   17.9420   -1.0680    0.0000 O   0  0
   19.0560   -0.7200    0.0000 O   0  0
   19.7530   -0.2790    0.0000 C   0  0
   20.4840   -0.6610    0.0000 C   0  0
   21.1810   -0.2200    0.0000 N   0  0
   -0.9660   -0.7200    0.0000 C   0  0
   -0.2350   -1.1030    0.0000 C   0  0
    0.4620   -0.6610    0.0000 C   0  0
    1.1920   -1.0440    0.0000 C   0  0
    1.8890   -0.6020    0.0000 C   0  0
    2.6200   -0.9850    0.0000 C   0  0
    3.3170   -0.5440    0.0000 C   0  0
    4.0480   -0.9260    0.0000 C   0  0
    4.7450   -0.4850    0.0000 C   0  0
    5.4760   -0.8670    0.0000 C   0  0
    6.1720   -0.4260    0.0000 C   0  0
    6.9030   -0.8080    0.0000 C   0  0
    7.6000   -0.3670    0.0000 C   0  0
    8.3310   -0.7500    0.0000 C   0  0
    9.0280   -0.3080    0.0000 C   0  0
    9.7590   -0.6910    0.0000 C   0  0
   10.4560   -0.2490    0.0000 C   0  0
   11.1870   -0.6320    0.0000 C   0  0
   11.8830   -0.1900    0.0000 C   0  0
   12.6140   -0.5730    0.0000 C   0  0
   13.3110   -0.1310    0.0000 C   0  0
   14.0420   -0.5140    0.0000 C   0  0
   14.0760   -1.3380    0.0000 O   0  0
   16.6940    4.5500    0.0000 C   0  0
   16.7280    3.7250    0.0000 C   0  0
   16.0310    3.2840    0.0000 C   0  0
   15.3000    3.6660    0.0000 C   0  0
   14.6030    3.2250    0.0000 C   0  0
   13.8720    3.6070    0.0000 C   0  0
   13.8380    4.4320    0.0000 C   0  0
   14.5350    4.8730    0.0000 C   0  0
   14.5010    5.6980    0.0000 C   0  0
   15.1980    6.1390    0.0000 C   0  0
   15.9290    5.7560    0.0000 C   0  0
   16.6260    6.1980    0.0000 C   0  0
   17.3560    5.8150    0.0000 C   0  0
   17.3900    4.9910    0.0000 C   0  0
   18.1210    4.6080    0.0000 C   0  0
   18.1550    3.7840    0.0000 C   0  0
   17.4580    3.3420    0.0000 C   0  0
   17.4920    2.5180    0.0000 C   0  0
   16.7960    2.0770    0.0000 C   0  0
   16.8300    1.2520    0.0000 C   0  0
   17.5600    0.8700    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09498

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16171

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   40.1190  -11.2640    0.0000 C   0  0
   40.1190  -12.0890    0.0000 C   0  0  1  0  0  0
   39.4050  -12.5020    0.0000 C   0  0
   40.8340  -10.8520    0.0000 O   0  0
   38.6900  -12.0890    0.0000 O   0  0
   40.8340  -12.5020    0.0000 O   0  0
   40.8340  -10.0260    0.0000 P   0  0
   40.0090  -10.0260    0.0000 O   0  0
   41.6590  -10.0260    0.0000 O   0  0
   40.8340   -9.2020    0.0000 O   0  0
   41.5480   -8.7890    0.0000 C   0  0
   41.5480   -7.9640    0.0000 C   0  0
   42.2630   -7.5520    0.0000 N   0  0
   22.9720  -12.0890    0.0000 C   0  0
   23.6860  -12.5020    0.0000 C   0  0
   24.4010  -12.0890    0.0000 C   0  0
   25.1150  -12.5020    0.0000 C   0  0
   25.8300  -12.0890    0.0000 C   0  0
   26.5440  -12.5020    0.0000 C   0  0
   27.2590  -12.0890    0.0000 C   0  0
   27.9730  -12.5020    0.0000 C   0  0
   28.6880  -12.0890    0.0000 C   0  0
   29.4020  -12.5020    0.0000 C   0  0
   30.1170  -12.0890    0.0000 C   0  0
   30.8310  -12.5020    0.0000 C   0  0
   31.5460  -12.0890    0.0000 C   0  0
   32.2600  -12.5020    0.0000 C   0  0
   32.9740  -12.0890    0.0000 C   0  0
   33.6890  -12.5020    0.0000 C   0  0
   34.4030  -12.0890    0.0000 C   0  0
   35.1180  -12.5020    0.0000 C   0  0
   35.8320  -12.0890    0.0000 C   0  0
   36.5470  -12.5020    0.0000 C   0  0
   37.2610  -12.0890    0.0000 C   0  0
   37.9760  -12.5020    0.0000 C   0  0
   37.9760  -13.3260    0.0000 O   0  0
   43.6920  -10.0260    0.0000 C   0  0
   44.4060   -9.6140    0.0000 C   0  0
   44.4060   -8.7890    0.0000 C   0  0
   45.1200   -8.3760    0.0000 C   0  0
   45.8350   -8.7890    0.0000 C   0  0
   46.5490   -8.3760    0.0000 C   0  0
   47.2640   -8.7890    0.0000 C   0  0
   47.2640   -9.6140    0.0000 C   0  0
   47.9780  -10.0260    0.0000 C   0  0
   47.9780  -10.8520    0.0000 C   0  0
   47.2640  -11.2640    0.0000 C   0  0
   47.2640  -12.0890    0.0000 C   0  0
   46.5490  -12.5020    0.0000 C   0  0
   45.8350  -12.0890    0.0000 C   0  0
   45.1200  -12.5020    0.0000 C   0  0
   44.4060  -12.0890    0.0000 C   0  0
   43.6920  -12.5020    0.0000 C   0  0
   42.9770  -12.0890    0.0000 C   0  0
   42.2630  -12.5020    0.0000 C   0  0
   41.5480  -12.0890    0.0000 C   0  0
   41.5480  -11.2640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09499

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16172

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.9830   -0.3540    0.0000 C   0  0
   16.2520    0.0280    0.0000 C   0  0  1  0  0  0
   15.5550   -0.4130    0.0000 C   0  0
   17.6800    0.0870    0.0000 O   0  0
   14.8240   -0.0300    0.0000 O   0  0
   16.2180    0.8530    0.0000 O   0  0
   18.4100   -0.2950    0.0000 P   0  0
   18.7930    0.4360    0.0000 O   0  0
   18.0280   -1.0260    0.0000 O   0  0
   19.1410   -0.6780    0.0000 O   0  0
   19.8380   -0.2360    0.0000 C   0  0
   20.5690   -0.6190    0.0000 C   0  0
   21.2660   -0.1780    0.0000 N   0  0
   -0.8810   -0.6780    0.0000 C   0  0
   -0.1500   -1.0610    0.0000 C   0  0
    0.5470   -0.6190    0.0000 C   0  0
    1.2780   -1.0020    0.0000 C   0  0
    1.9750   -0.5600    0.0000 C   0  0
    2.7060   -0.9430    0.0000 C   0  0
    3.4020   -0.5010    0.0000 C   0  0
    4.1330   -0.8840    0.0000 C   0  0
    4.8300   -0.4420    0.0000 C   0  0
    5.5610   -0.8250    0.0000 C   0  0
    6.2580   -0.3840    0.0000 C   0  0
    6.9890   -0.7660    0.0000 C   0  0
    7.6860   -0.3250    0.0000 C   0  0
    8.4160   -0.7070    0.0000 C   0  0
    9.1130   -0.2660    0.0000 C   0  0
    9.8440   -0.6490    0.0000 C   0  0
   10.5410   -0.2070    0.0000 C   0  0
   11.2720   -0.5900    0.0000 C   0  0
   11.9690   -0.1480    0.0000 C   0  0
   12.7000   -0.5310    0.0000 C   0  0
   13.3960   -0.0890    0.0000 C   0  0
   14.1270   -0.4720    0.0000 C   0  0
   14.1610   -1.2960    0.0000 O   0  0
   16.1160    3.3260    0.0000 C   0  0
   16.1500    2.5010    0.0000 C   0  0
   15.4530    2.0600    0.0000 C   0  0
   14.7220    2.4430    0.0000 C   0  0
   14.6880    3.2670    0.0000 C   0  0
   13.9570    3.6500    0.0000 C   0  0
   13.9230    4.4740    0.0000 C   0  0
   14.6200    4.9160    0.0000 C   0  0
   14.5860    5.7400    0.0000 C   0  0
   15.2830    6.1810    0.0000 C   0  0
   16.0140    5.7990    0.0000 C   0  0
   16.7110    6.2400    0.0000 C   0  0
   17.4420    5.8580    0.0000 C   0  0
   17.4760    5.0330    0.0000 C   0  0
   18.2070    4.6500    0.0000 C   0  0
   18.2410    3.8260    0.0000 C   0  0
   17.5440    3.3850    0.0000 C   0  0
   17.5780    2.5600    0.0000 C   0  0
   16.8810    2.1190    0.0000 C   0  0
   16.9150    1.2940    0.0000 C   0  0
   17.6460    0.9120    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09500

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16173

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   40.8890  -12.5690    0.0000 C   0  0
   40.8890  -13.3940    0.0000 C   0  0  1  0  0  0
   40.1750  -13.8060    0.0000 C   0  0
   41.6040  -12.1560    0.0000 O   0  0
   39.4600  -13.3940    0.0000 O   0  0
   41.6040  -13.8060    0.0000 O   0  0
   41.6040  -11.3310    0.0000 P   0  0
   40.7790  -11.3310    0.0000 O   0  0
   42.4290  -11.3310    0.0000 O   0  0
   41.6040  -10.5060    0.0000 O   0  0
   42.3180  -10.0940    0.0000 C   0  0
   42.3180   -9.2690    0.0000 C   0  0
   43.0320   -8.8560    0.0000 N   0  0
   23.7420  -13.3940    0.0000 C   0  0
   24.4560  -13.8060    0.0000 C   0  0
   25.1710  -13.3940    0.0000 C   0  0
   25.8850  -13.8060    0.0000 C   0  0
   26.6000  -13.3940    0.0000 C   0  0
   27.3140  -13.8060    0.0000 C   0  0
   28.0290  -13.3940    0.0000 C   0  0
   28.7430  -13.8060    0.0000 C   0  0
   29.4580  -13.3940    0.0000 C   0  0
   30.1720  -13.8060    0.0000 C   0  0
   30.8860  -13.3940    0.0000 C   0  0
   31.6010  -13.8060    0.0000 C   0  0
   32.3150  -13.3940    0.0000 C   0  0
   33.0300  -13.8060    0.0000 C   0  0
   33.7440  -13.3940    0.0000 C   0  0
   34.4590  -13.8060    0.0000 C   0  0
   35.1730  -13.3940    0.0000 C   0  0
   35.8880  -13.8060    0.0000 C   0  0
   36.6020  -13.3940    0.0000 C   0  0
   37.3170  -13.8060    0.0000 C   0  0
   38.0310  -13.3940    0.0000 C   0  0
   38.7460  -13.8060    0.0000 C   0  0
   38.7460  -14.6310    0.0000 O   0  0
   57.3220  -13.8060    0.0000 C   0  0
   56.6080  -13.3940    0.0000 C   0  0
   55.8930  -13.8060    0.0000 C   0  0
   55.1780  -13.3940    0.0000 C   0  0
   54.4640  -13.8060    0.0000 C   0  0
   53.7500  -13.3940    0.0000 C   0  0
   53.0350  -13.8060    0.0000 C   0  0
   52.3210  -13.3940    0.0000 C   0  0
   51.6060  -13.8060    0.0000 C   0  0
   50.8920  -13.3940    0.0000 C   0  0
   50.1770  -13.8060    0.0000 C   0  0
   49.4630  -13.3940    0.0000 C   0  0
   48.7480  -13.8060    0.0000 C   0  0
   48.0340  -13.3940    0.0000 C   0  0
   47.3190  -13.8060    0.0000 C   0  0
   46.6050  -13.3940    0.0000 C   0  0
   45.8900  -13.8060    0.0000 C   0  0
   45.1760  -13.3940    0.0000 C   0  0
   44.4620  -13.8060    0.0000 C   0  0
   43.7470  -13.3940    0.0000 C   0  0
   43.0320  -13.8060    0.0000 C   0  0
   42.3180  -13.3940    0.0000 C   0  0
   42.3180  -12.5690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:0)
LMGP02010168

> <Source_Id>
HMDB09501
LMGP02010168

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
16174

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   41.4390    0.4850    0.0000 C   0  0
   41.4390    1.3100    0.0000 C   0  0  1  0  0  0
   40.7240    1.7220    0.0000 C   0  0
   40.7240    0.0720    0.0000 O   0  0
   40.0100    1.3100    0.0000 O   0  0
   42.1530    1.7220    0.0000 O   0  0
   40.7240   -0.7520    0.0000 P   0  0
   41.5490   -0.7520    0.0000 O   0  0
   39.8990   -0.7520    0.0000 O   0  0
   40.7240   -1.5780    0.0000 O   0  0
   40.0100   -1.9900    0.0000 C   0  0
   40.0100   -2.8150    0.0000 C   0  0
   39.2950   -3.2280    0.0000 N   0  0
   24.2910    1.3100    0.0000 C   0  0
   25.0060    1.7220    0.0000 C   0  0
   25.7200    1.3100    0.0000 C   0  0
   26.4350    1.7220    0.0000 C   0  0
   27.1490    1.3100    0.0000 C   0  0
   27.8640    1.7220    0.0000 C   0  0
   28.5780    1.3100    0.0000 C   0  0
   29.2930    1.7220    0.0000 C   0  0
   30.0070    1.3100    0.0000 C   0  0
   30.7220    1.7220    0.0000 C   0  0
   31.4360    1.3100    0.0000 C   0  0
   32.1500    1.7220    0.0000 C   0  0
   32.8650    1.3100    0.0000 C   0  0
   33.5790    1.7220    0.0000 C   0  0
   34.2940    1.3100    0.0000 C   0  0
   35.0080    1.7220    0.0000 C   0  0
   35.7230    1.3100    0.0000 C   0  0
   36.4370    1.7220    0.0000 C   0  0
   37.1520    1.3100    0.0000 C   0  0
   37.8660    1.7220    0.0000 C   0  0
   38.5810    1.3100    0.0000 C   0  0
   39.2950    1.7220    0.0000 C   0  0
   39.2950    2.5480    0.0000 O   0  0
   49.2980    6.6720    0.0000 C   0  0
   50.0120    6.2600    0.0000 C   0  0
   50.0120    5.4350    0.0000 C   0  0
   50.7270    5.0220    0.0000 C   0  0
   50.7270    4.1980    0.0000 C   0  0
   51.4410    3.7850    0.0000 C   0  0
   51.4410    2.9600    0.0000 C   0  0
   52.1560    2.5480    0.0000 C   0  0
   52.1560    1.7220    0.0000 C   0  0
   51.4410    1.3100    0.0000 C   0  0
   50.7270    1.7220    0.0000 C   0  0
   50.0120    1.3100    0.0000 C   0  0
   49.2980    1.7220    0.0000 C   0  0
   48.5830    1.3100    0.0000 C   0  0
   47.8690    1.7220    0.0000 C   0  0
   47.1540    1.3100    0.0000 C   0  0
   46.4400    1.7220    0.0000 C   0  0
   45.7250    1.3100    0.0000 C   0  0
   45.0110    1.7220    0.0000 C   0  0
   44.2960    1.3100    0.0000 C   0  0
   43.5820    1.7220    0.0000 C   0  0
   42.8680    1.3100    0.0000 C   0  0
   42.8680    0.4850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:1(13Z))
LMGP02010291

> <Source_Id>
HMDB09502
LMGP02010291

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16175

> <Molecular_Formula>
C49H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   41.5830    0.4260    0.0000 C   0  0
   41.5830    1.2500    0.0000 C   0  0  1  0  0  0
   40.8680    1.6630    0.0000 C   0  0
   40.8680    0.0130    0.0000 O   0  0
   40.1540    1.2500    0.0000 O   0  0
   42.2970    1.6630    0.0000 O   0  0
   40.8680   -0.8120    0.0000 P   0  0
   41.6940   -0.8120    0.0000 O   0  0
   40.0440   -0.8120    0.0000 O   0  0
   40.8680   -1.6370    0.0000 O   0  0
   40.1540   -2.0500    0.0000 C   0  0
   40.1540   -2.8740    0.0000 C   0  0
   39.4400   -3.2870    0.0000 N   0  0
   24.4360    1.2500    0.0000 C   0  0
   25.1500    1.6630    0.0000 C   0  0
   25.8650    1.2500    0.0000 C   0  0
   26.5790    1.6630    0.0000 C   0  0
   27.2940    1.2500    0.0000 C   0  0
   28.0080    1.6630    0.0000 C   0  0
   28.7220    1.2500    0.0000 C   0  0
   29.4370    1.6630    0.0000 C   0  0
   30.1510    1.2500    0.0000 C   0  0
   30.8660    1.6630    0.0000 C   0  0
   31.5800    1.2500    0.0000 C   0  0
   32.2950    1.6630    0.0000 C   0  0
   33.0090    1.2500    0.0000 C   0  0
   33.7240    1.6630    0.0000 C   0  0
   34.4380    1.2500    0.0000 C   0  0
   35.1530    1.6630    0.0000 C   0  0
   35.8670    1.2500    0.0000 C   0  0
   36.5820    1.6630    0.0000 C   0  0
   37.2960    1.2500    0.0000 C   0  0
   38.0110    1.6630    0.0000 C   0  0
   38.7250    1.2500    0.0000 C   0  0
   39.4400    1.6630    0.0000 C   0  0
   39.4400    2.4880    0.0000 O   0  0
   49.4420    4.1380    0.0000 C   0  0
   50.1570    3.7260    0.0000 C   0  0
   50.8710    4.1380    0.0000 C   0  0
   51.5860    3.7260    0.0000 C   0  0
   52.3000    4.1380    0.0000 C   0  0
   53.0140    3.7260    0.0000 C   0  0
   53.0140    2.9000    0.0000 C   0  0
   52.3000    2.4880    0.0000 C   0  0
   52.3000    1.6630    0.0000 C   0  0
   51.5860    1.2500    0.0000 C   0  0
   50.8710    1.6630    0.0000 C   0  0
   50.1570    1.2500    0.0000 C   0  0
   49.4420    1.6630    0.0000 C   0  0
   48.7280    1.2500    0.0000 C   0  0
   48.0130    1.6630    0.0000 C   0  0
   47.2990    1.2500    0.0000 C   0  0
   46.5840    1.6630    0.0000 C   0  0
   45.8700    1.2500    0.0000 C   0  0
   45.1550    1.6630    0.0000 C   0  0
   44.4410    1.2500    0.0000 C   0  0
   43.7260    1.6630    0.0000 C   0  0
   43.0120    1.2500    0.0000 C   0  0
   43.0120    0.4260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:2(13Z,16Z))

> <Source_Id>
HMDB09503

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16176

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   40.5930    0.1800    0.0000 C   0  0
   40.5930    1.0050    0.0000 C   0  0  1  0  0  0
   39.8780    1.4180    0.0000 C   0  0
   39.8780   -0.2320    0.0000 O   0  0
   39.1640    1.0050    0.0000 O   0  0
   41.3070    1.4180    0.0000 O   0  0
   39.8780   -1.0570    0.0000 P   0  0
   40.7040   -1.0570    0.0000 O   0  0
   39.0540   -1.0570    0.0000 O   0  0
   39.8780   -1.8820    0.0000 O   0  0
   39.1640   -2.2950    0.0000 C   0  0
   39.1640   -3.1200    0.0000 C   0  0
   38.4500   -3.5320    0.0000 N   0  0
   23.4460    1.0050    0.0000 C   0  0
   24.1600    1.4180    0.0000 C   0  0
   24.8750    1.0050    0.0000 C   0  0
   25.5890    1.4180    0.0000 C   0  0
   26.3040    1.0050    0.0000 C   0  0
   27.0180    1.4180    0.0000 C   0  0
   27.7320    1.0050    0.0000 C   0  0
   28.4470    1.4180    0.0000 C   0  0
   29.1610    1.0050    0.0000 C   0  0
   29.8760    1.4180    0.0000 C   0  0
   30.5900    1.0050    0.0000 C   0  0
   31.3050    1.4180    0.0000 C   0  0
   32.0190    1.0050    0.0000 C   0  0
   32.7340    1.4180    0.0000 C   0  0
   33.4480    1.0050    0.0000 C   0  0
   34.1630    1.4180    0.0000 C   0  0
   34.8770    1.0050    0.0000 C   0  0
   35.5920    1.4180    0.0000 C   0  0
   36.3060    1.0050    0.0000 C   0  0
   37.0210    1.4180    0.0000 C   0  0
   37.7350    1.0050    0.0000 C   0  0
   38.4500    1.4180    0.0000 C   0  0
   38.4500    2.2430    0.0000 O   0  0
   46.3090    2.6550    0.0000 C   0  0
   45.5940    2.2430    0.0000 C   0  0
   44.8800    2.6550    0.0000 C   0  0
   44.8800    3.4800    0.0000 C   0  0
   44.1650    3.8930    0.0000 C   0  0
   44.1650    4.7180    0.0000 C   0  0
   44.8800    5.1300    0.0000 C   0  0
   45.5940    4.7180    0.0000 C   0  0
   46.3090    5.1300    0.0000 C   0  0
   47.0230    4.7180    0.0000 C   0  0
   47.0230    3.8930    0.0000 C   0  0
   47.7380    3.4800    0.0000 C   0  0
   47.7380    2.6550    0.0000 C   0  0
   47.0230    2.2430    0.0000 C   0  0
   47.0230    1.4180    0.0000 C   0  0
   46.3090    1.0050    0.0000 C   0  0
   45.5940    1.4180    0.0000 C   0  0
   44.8800    1.0050    0.0000 C   0  0
   44.1650    1.4180    0.0000 C   0  0
   43.4510    1.0050    0.0000 C   0  0
   42.7360    1.4180    0.0000 C   0  0
   42.0220    1.0050    0.0000 C   0  0
   42.0220    0.1800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09504

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16177

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.8540   -1.2190    0.0000 C   0  0
   17.1230   -0.8360    0.0000 C   0  0  1  0  0  0
   16.4260   -1.2780    0.0000 C   0  0
   18.5500   -0.7770    0.0000 O   0  0
   15.6950   -0.8950    0.0000 O   0  0
   17.0890   -0.0120    0.0000 O   0  0
   19.2810   -1.1600    0.0000 P   0  0
   19.6640   -0.4290    0.0000 O   0  0
   18.8980   -1.8910    0.0000 O   0  0
   20.0120   -1.5430    0.0000 O   0  0
   20.7090   -1.1010    0.0000 C   0  0
   21.4400   -1.4840    0.0000 C   0  0
   22.1370   -1.0420    0.0000 N   0  0
   -0.0100   -1.5430    0.0000 C   0  0
    0.7210   -1.9260    0.0000 C   0  0
    1.4180   -1.4840    0.0000 C   0  0
    2.1480   -1.8670    0.0000 C   0  0
    2.8450   -1.4250    0.0000 C   0  0
    3.5760   -1.8080    0.0000 C   0  0
    4.2730   -1.3660    0.0000 C   0  0
    5.0040   -1.7490    0.0000 C   0  0
    5.7010   -1.3070    0.0000 C   0  0
    6.4320   -1.6900    0.0000 C   0  0
    7.1280   -1.2480    0.0000 C   0  0
    7.8590   -1.6310    0.0000 C   0  0
    8.5560   -1.1900    0.0000 C   0  0
    9.2870   -1.5720    0.0000 C   0  0
    9.9840   -1.1310    0.0000 C   0  0
   10.7150   -1.5130    0.0000 C   0  0
   11.4120   -1.0720    0.0000 C   0  0
   12.1430   -1.4540    0.0000 C   0  0
   12.8390   -1.0130    0.0000 C   0  0
   13.5700   -1.3960    0.0000 C   0  0
   14.2670   -0.9540    0.0000 C   0  0
   14.9980   -1.3370    0.0000 C   0  0
   15.0320   -2.1610    0.0000 O   0  0
   11.0720    7.1710    0.0000 C   0  0
   11.1060    6.3470    0.0000 C   0  0
   11.8370    5.9640    0.0000 C   0  0
   11.8710    5.1400    0.0000 C   0  0
   12.6020    4.7570    0.0000 C   0  0
   12.6360    3.9330    0.0000 C   0  0
   11.9390    3.4910    0.0000 C   0  0
   11.2080    3.8740    0.0000 C   0  0
   10.5110    3.4320    0.0000 C   0  0
   10.5450    2.6080    0.0000 C   0  0
   11.2760    2.2260    0.0000 C   0  0
   11.3100    1.4010    0.0000 C   0  0
   12.0410    1.0180    0.0000 C   0  0
   12.7380    1.4600    0.0000 C   0  0
   12.7040    2.2840    0.0000 C   0  0
   13.4000    2.7260    0.0000 C   0  0
   14.1310    2.3430    0.0000 C   0  0
   14.8280    2.7850    0.0000 C   0  0
   15.5590    2.4020    0.0000 C   0  0
   15.5930    1.5780    0.0000 C   0  0
   16.3240    1.1950    0.0000 C   0  0
   16.3580    0.3710    0.0000 C   0  0
   15.6610   -0.0710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09505

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16178

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   40.5100    0.1260    0.0000 C   0  0
   40.5100    0.9510    0.0000 C   0  0  1  0  0  0
   39.7960    1.3630    0.0000 C   0  0
   39.7960   -0.2870    0.0000 O   0  0
   39.0820    0.9510    0.0000 O   0  0
   41.2250    1.3630    0.0000 O   0  0
   39.7960   -1.1120    0.0000 P   0  0
   40.6210   -1.1120    0.0000 O   0  0
   38.9710   -1.1120    0.0000 O   0  0
   39.7960   -1.9370    0.0000 O   0  0
   39.0820   -2.3490    0.0000 C   0  0
   39.0820   -3.1740    0.0000 C   0  0
   38.3670   -3.5870    0.0000 N   0  0
   23.3630    0.9510    0.0000 C   0  0
   24.0780    1.3630    0.0000 C   0  0
   24.7920    0.9510    0.0000 C   0  0
   25.5070    1.3630    0.0000 C   0  0
   26.2210    0.9510    0.0000 C   0  0
   26.9360    1.3630    0.0000 C   0  0
   27.6500    0.9510    0.0000 C   0  0
   28.3640    1.3630    0.0000 C   0  0
   29.0790    0.9510    0.0000 C   0  0
   29.7930    1.3630    0.0000 C   0  0
   30.5080    0.9510    0.0000 C   0  0
   31.2220    1.3630    0.0000 C   0  0
   31.9370    0.9510    0.0000 C   0  0
   32.6510    1.3630    0.0000 C   0  0
   33.3660    0.9510    0.0000 C   0  0
   34.0800    1.3630    0.0000 C   0  0
   34.7950    0.9510    0.0000 C   0  0
   35.5090    1.3630    0.0000 C   0  0
   36.2240    0.9510    0.0000 C   0  0
   36.9380    1.3630    0.0000 C   0  0
   37.6530    0.9510    0.0000 C   0  0
   38.3670    1.3630    0.0000 C   0  0
   38.3670    2.1880    0.0000 O   0  0
   44.7970    2.6010    0.0000 C   0  0
   44.0830    2.1880    0.0000 C   0  0
   43.3680    2.6010    0.0000 C   0  0
   43.3680    3.4260    0.0000 C   0  0
   44.0830    3.8380    0.0000 C   0  0
   44.0830    4.6630    0.0000 C   0  0
   44.7970    5.0760    0.0000 C   0  0
   45.5120    4.6630    0.0000 C   0  0
   46.2260    5.0760    0.0000 C   0  0
   46.9410    4.6630    0.0000 C   0  0
   46.9410    3.8380    0.0000 C   0  0
   47.6550    3.4260    0.0000 C   0  0
   47.6550    2.6010    0.0000 C   0  0
   46.9410    2.1880    0.0000 C   0  0
   46.9410    1.3630    0.0000 C   0  0
   46.2260    0.9510    0.0000 C   0  0
   45.5120    1.3630    0.0000 C   0  0
   44.7970    0.9510    0.0000 C   0  0
   44.0830    1.3630    0.0000 C   0  0
   43.3680    0.9510    0.0000 C   0  0
   42.6540    1.3630    0.0000 C   0  0
   41.9390    0.9510    0.0000 C   0  0
   41.9390    0.1260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09506

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16179

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.7710   -1.1640    0.0000 C   0  0
   17.0400   -0.7820    0.0000 C   0  0  1  0  0  0
   16.3430   -1.2230    0.0000 C   0  0
   18.4680   -0.7230    0.0000 O   0  0
   15.6120   -0.8410    0.0000 O   0  0
   17.0060    0.0430    0.0000 O   0  0
   19.1990   -1.1060    0.0000 P   0  0
   19.5810   -0.3750    0.0000 O   0  0
   18.8160   -1.8360    0.0000 O   0  0
   19.9300   -1.4880    0.0000 O   0  0
   20.6260   -1.0470    0.0000 C   0  0
   21.3570   -1.4290    0.0000 C   0  0
   22.0540   -0.9880    0.0000 N   0  0
   -0.0930   -1.4880    0.0000 C   0  0
    0.6380   -1.8710    0.0000 C   0  0
    1.3350   -1.4290    0.0000 C   0  0
    2.0660   -1.8120    0.0000 C   0  0
    2.7630   -1.3700    0.0000 C   0  0
    3.4940   -1.7530    0.0000 C   0  0
    4.1910   -1.3120    0.0000 C   0  0
    4.9210   -1.6940    0.0000 C   0  0
    5.6180   -1.2530    0.0000 C   0  0
    6.3490   -1.6360    0.0000 C   0  0
    7.0460   -1.1940    0.0000 C   0  0
    7.7770   -1.5770    0.0000 C   0  0
    8.4740   -1.1350    0.0000 C   0  0
    9.2050   -1.5180    0.0000 C   0  0
    9.9020   -1.0760    0.0000 C   0  0
   10.6320   -1.4590    0.0000 C   0  0
   11.3290   -1.0170    0.0000 C   0  0
   12.0600   -1.4000    0.0000 C   0  0
   12.7570   -0.9580    0.0000 C   0  0
   13.4880   -1.3410    0.0000 C   0  0
   14.1850   -0.9000    0.0000 C   0  0
   14.9160   -1.2820    0.0000 C   0  0
   14.9500   -2.1060    0.0000 O   0  0
   12.4170    7.2850    0.0000 C   0  0
   12.4510    6.4600    0.0000 C   0  0
   13.1820    6.0780    0.0000 C   0  0
   13.2160    5.2530    0.0000 C   0  0
   12.5190    4.8120    0.0000 C   0  0
   12.5530    3.9870    0.0000 C   0  0
   11.8560    3.5460    0.0000 C   0  0
   11.1250    3.9290    0.0000 C   0  0
   10.4280    3.4870    0.0000 C   0  0
   10.4620    2.6630    0.0000 C   0  0
   11.1930    2.2800    0.0000 C   0  0
   11.2270    1.4560    0.0000 C   0  0
   11.9580    1.0730    0.0000 C   0  0
   12.6550    1.5140    0.0000 C   0  0
   12.6210    2.3390    0.0000 C   0  0
   13.3180    2.7800    0.0000 C   0  0
   14.0490    2.3980    0.0000 C   0  0
   14.7460    2.8390    0.0000 C   0  0
   15.4760    2.4570    0.0000 C   0  0
   15.5100    1.6320    0.0000 C   0  0
   16.2410    1.2500    0.0000 C   0  0
   16.2750    0.4250    0.0000 C   0  0
   15.5780   -0.0160    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09507

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16180

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   41.0240  -12.8880    0.0000 C   0  0
   41.0240  -13.7130    0.0000 C   0  0  1  0  0  0
   40.3100  -14.1260    0.0000 C   0  0
   41.7390  -12.4760    0.0000 O   0  0
   39.5950  -13.7130    0.0000 O   0  0
   41.7390  -14.1260    0.0000 O   0  0
   41.7390  -11.6510    0.0000 P   0  0
   40.9140  -11.6510    0.0000 O   0  0
   42.5640  -11.6510    0.0000 O   0  0
   41.7390  -10.8260    0.0000 O   0  0
   42.4530  -10.4130    0.0000 C   0  0
   42.4530   -9.5880    0.0000 C   0  0
   43.1680   -9.1760    0.0000 N   0  0
   23.8770  -13.7130    0.0000 C   0  0
   24.5920  -14.1260    0.0000 C   0  0
   25.3060  -13.7130    0.0000 C   0  0
   26.0200  -14.1260    0.0000 C   0  0
   26.7350  -13.7130    0.0000 C   0  0
   27.4490  -14.1260    0.0000 C   0  0
   28.1640  -13.7130    0.0000 C   0  0
   28.8780  -14.1260    0.0000 C   0  0
   29.5930  -13.7130    0.0000 C   0  0
   30.3070  -14.1260    0.0000 C   0  0
   31.0220  -13.7130    0.0000 C   0  0
   31.7360  -14.1260    0.0000 C   0  0
   32.4510  -13.7130    0.0000 C   0  0
   33.1650  -14.1260    0.0000 C   0  0
   33.8800  -13.7130    0.0000 C   0  0
   34.5940  -14.1260    0.0000 C   0  0
   35.3090  -13.7130    0.0000 C   0  0
   36.0230  -14.1260    0.0000 C   0  0
   36.7380  -13.7130    0.0000 C   0  0
   37.4520  -14.1260    0.0000 C   0  0
   38.1660  -13.7130    0.0000 C   0  0
   38.8810  -14.1260    0.0000 C   0  0
   38.8810  -14.9510    0.0000 O   0  0
   58.8860  -14.1260    0.0000 C   0  0
   58.1720  -13.7130    0.0000 C   0  0
   57.4570  -14.1260    0.0000 C   0  0
   56.7430  -13.7130    0.0000 C   0  0
   56.0280  -14.1260    0.0000 C   0  0
   55.3140  -13.7130    0.0000 C   0  0
   54.5990  -14.1260    0.0000 C   0  0
   53.8850  -13.7130    0.0000 C   0  0
   53.1700  -14.1260    0.0000 C   0  0
   52.4560  -13.7130    0.0000 C   0  0
   51.7410  -14.1260    0.0000 C   0  0
   51.0270  -13.7130    0.0000 C   0  0
   50.3120  -14.1260    0.0000 C   0  0
   49.5980  -13.7130    0.0000 C   0  0
   48.8840  -14.1260    0.0000 C   0  0
   48.1690  -13.7130    0.0000 C   0  0
   47.4550  -14.1260    0.0000 C   0  0
   46.7400  -13.7130    0.0000 C   0  0
   46.0260  -14.1260    0.0000 C   0  0
   45.3110  -13.7130    0.0000 C   0  0
   44.5970  -14.1260    0.0000 C   0  0
   43.8820  -13.7130    0.0000 C   0  0
   43.1680  -14.1260    0.0000 C   0  0
   42.4530  -13.7130    0.0000 C   0  0
   42.4530  -12.8880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:0/24:0)

> <Source_Id>
HMDB09508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16181

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   41.6060    0.7610    0.0000 C   0  0
   41.6060    1.5860    0.0000 C   0  0  1  0  0  0
   40.8910    1.9980    0.0000 C   0  0
   40.8910    0.3480    0.0000 O   0  0
   40.1770    1.5860    0.0000 O   0  0
   42.3200    1.9980    0.0000 O   0  0
   40.8910   -0.4770    0.0000 P   0  0
   41.7160   -0.4770    0.0000 O   0  0
   40.0660   -0.4770    0.0000 O   0  0
   40.8910   -1.3020    0.0000 O   0  0
   40.1770   -1.7140    0.0000 C   0  0
   40.1770   -2.5390    0.0000 C   0  0
   39.4620   -2.9520    0.0000 N   0  0
   24.4580    1.5860    0.0000 C   0  0
   25.1730    1.9980    0.0000 C   0  0
   25.8870    1.5860    0.0000 C   0  0
   26.6020    1.9980    0.0000 C   0  0
   27.3160    1.5860    0.0000 C   0  0
   28.0310    1.9980    0.0000 C   0  0
   28.7450    1.5860    0.0000 C   0  0
   29.4600    1.9980    0.0000 C   0  0
   30.1740    1.5860    0.0000 C   0  0
   30.8890    1.9980    0.0000 C   0  0
   31.6030    1.5860    0.0000 C   0  0
   32.3180    1.9980    0.0000 C   0  0
   33.0320    1.5860    0.0000 C   0  0
   33.7470    1.9980    0.0000 C   0  0
   34.4610    1.5860    0.0000 C   0  0
   35.1760    1.9980    0.0000 C   0  0
   35.8900    1.5860    0.0000 C   0  0
   36.6040    1.9980    0.0000 C   0  0
   37.3190    1.5860    0.0000 C   0  0
   38.0330    1.9980    0.0000 C   0  0
   38.7480    1.5860    0.0000 C   0  0
   39.4620    1.9980    0.0000 C   0  0
   39.4620    2.8230    0.0000 O   0  0
   50.8940    6.9480    0.0000 C   0  0
   51.6080    6.5360    0.0000 C   0  0
   51.6080    5.7110    0.0000 C   0  0
   52.3230    5.2980    0.0000 C   0  0
   52.3230    4.4730    0.0000 C   0  0
   53.0370    4.0610    0.0000 C   0  0
   53.0370    3.2360    0.0000 C   0  0
   53.7520    2.8230    0.0000 C   0  0
   53.7520    1.9980    0.0000 C   0  0
   53.0370    1.5860    0.0000 C   0  0
   52.3230    1.9980    0.0000 C   0  0
   51.6080    1.5860    0.0000 C   0  0
   50.8940    1.9980    0.0000 C   0  0
   50.1790    1.5860    0.0000 C   0  0
   49.4650    1.9980    0.0000 C   0  0
   48.7500    1.5860    0.0000 C   0  0
   48.0360    1.9980    0.0000 C   0  0
   47.3220    1.5860    0.0000 C   0  0
   46.6070    1.9980    0.0000 C   0  0
   45.8930    1.5860    0.0000 C   0  0
   45.1780    1.9980    0.0000 C   0  0
   44.4640    1.5860    0.0000 C   0  0
   43.7490    1.9980    0.0000 C   0  0
   43.0350    1.5860    0.0000 C   0  0
   43.0350    0.7610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:0/24:1(15Z))
LMGP02010292

> <Source_Id>
HMDB09509
LMGP02010292

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16182

> <Molecular_Formula>
C51H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.718656

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   17.0920    0.8040    0.0000 C   0  0
   16.3610    1.1870    0.0000 C   0  0  1  0  0  0
   15.6640    0.7450    0.0000 C   0  0
   17.7890    1.2460    0.0000 O   0  0
   14.9330    1.1280    0.0000 O   0  0
   16.3270    2.0110    0.0000 O   0  0
   18.5200    0.8630    0.0000 P   0  0
   18.9020    1.5940    0.0000 O   0  0
   18.1370    0.1320    0.0000 O   0  0
   19.2500    0.4800    0.0000 O   0  0
   19.9470    0.9220    0.0000 C   0  0
   20.6780    0.5390    0.0000 C   0  0
   21.3750    0.9810    0.0000 N   0  0
   -0.7720    0.4800    0.0000 C   0  0
   -0.0410    0.0980    0.0000 C   0  0
    0.6560    0.5390    0.0000 C   0  0
    1.3870    0.1560    0.0000 C   0  0
    2.0840    0.5980    0.0000 C   0  0
    2.8140    0.2150    0.0000 C   0  0
    3.5110    0.6570    0.0000 C   0  0
    4.2420    0.2740    0.0000 C   0  0
    4.9390    0.7160    0.0000 C   0  0
    5.6700    0.3330    0.0000 C   0  0
    6.3670    0.7750    0.0000 C   0  0
    7.0980    0.3920    0.0000 C   0  0
    7.7940    0.8340    0.0000 C   0  0
    8.5250    0.4510    0.0000 C   0  0
    9.2220    0.8920    0.0000 C   0  0
    9.9530    0.5100    0.0000 C   0  0
   10.6500    0.9510    0.0000 C   0  0
   11.3810    0.5690    0.0000 C   0  0
   12.0780    1.0100    0.0000 C   0  0
   12.8090    0.6280    0.0000 C   0  0
   13.5050    1.0690    0.0000 C   0  0
   14.2360    0.6860    0.0000 C   0  0
   14.2700   -0.1380    0.0000 O   0  0
   15.5960    2.3940    0.0000 C   0  0
   15.5620    3.2180    0.0000 C   0  0
   16.2590    3.6600    0.0000 C   0  0
   16.9900    3.2770    0.0000 C   0  0
   17.6870    3.7190    0.0000 C   0  0
   18.4180    3.3360    0.0000 C   0  0
   19.1140    3.7780    0.0000 C   0  0
   19.8450    3.3950    0.0000 C   0  0
   20.5420    3.8360    0.0000 C   0  0
   21.2730    3.4540    0.0000 C   0  0
   21.9700    3.8950    0.0000 C   0  0
   22.7010    3.5130    0.0000 C   0  0
   23.3980    3.9540    0.0000 C   0  0
   24.1280    3.5720    0.0000 C   0  0
   24.8250    4.0130    0.0000 C   0  0
   25.5560    3.6300    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(22:0/dm16:0)

> <Source_Id>
HMDB09510

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
16183

> <Molecular_Formula>
C43H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.614191

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.3850    0.9500    0.0000 C   0  0
   15.6540    1.3330    0.0000 C   0  0  1  0  0  0
   14.9580    0.8920    0.0000 C   0  0
   17.0820    1.3920    0.0000 O   0  0
   14.2270    1.2740    0.0000 O   0  0
   15.6200    2.1570    0.0000 O   0  0
   17.8130    1.0090    0.0000 P   0  0
   18.1960    1.7400    0.0000 O   0  0
   17.4300    0.2780    0.0000 O   0  0
   18.5440    0.6260    0.0000 O   0  0
   19.2410    1.0680    0.0000 C   0  0
   19.9720    0.6850    0.0000 C   0  0
   20.6680    1.1270    0.0000 N   0  0
   -1.4780    0.6260    0.0000 C   0  0
   -0.7480    0.2440    0.0000 C   0  0
   -0.0510    0.6850    0.0000 C   0  0
    0.6800    0.3030    0.0000 C   0  0
    1.3770    0.7440    0.0000 C   0  0
    2.1080    0.3620    0.0000 C   0  0
    2.8050    0.8030    0.0000 C   0  0
    3.5360    0.4200    0.0000 C   0  0
    4.2330    0.8620    0.0000 C   0  0
    4.9640    0.4790    0.0000 C   0  0
    5.6600    0.9210    0.0000 C   0  0
    6.3910    0.5380    0.0000 C   0  0
    7.0880    0.9800    0.0000 C   0  0
    7.8190    0.5970    0.0000 C   0  0
    8.5160    1.0390    0.0000 C   0  0
    9.2470    0.6560    0.0000 C   0  0
    9.9440    1.0980    0.0000 C   0  0
   10.6740    0.7150    0.0000 C   0  0
   11.3710    1.1560    0.0000 C   0  0
   12.1020    0.7740    0.0000 C   0  0
   12.7990    1.2150    0.0000 C   0  0
   13.5300    0.8330    0.0000 C   0  0
   13.5640    0.0080    0.0000 O   0  0
   14.8900    2.5400    0.0000 C   0  0
   14.8560    3.3640    0.0000 C   0  0
   15.5520    3.8060    0.0000 C   0  0
   16.2830    3.4230    0.0000 C   0  0
   16.9800    3.8650    0.0000 C   0  0
   17.7110    3.4820    0.0000 C   0  0
   18.4080    3.9240    0.0000 C   0  0
   19.1390    3.5410    0.0000 C   0  0
   19.8360    3.9830    0.0000 C   0  0
   20.5660    3.6000    0.0000 C   0  0
   21.2630    4.0420    0.0000 C   0  0
   21.9940    3.6590    0.0000 C   0  0
   22.6910    4.1000    0.0000 C   0  0
   23.4220    3.7180    0.0000 C   0  0
   24.1190    4.1590    0.0000 C   0  0
   24.8500    3.7760    0.0000 C   0  0
   25.5460    4.2180    0.0000 C   0  0
   26.2770    3.8350    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:0/dm18:0)

> <Source_Id>
HMDB09511

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
16184

> <Molecular_Formula>
C45H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.645491

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.8580   -0.2500    0.0000 C   0  0
   16.1270    0.1320    0.0000 C   0  0  1  0  0  0
   15.4300   -0.3090    0.0000 C   0  0
   17.5550    0.1910    0.0000 O   0  0
   14.6990    0.0740    0.0000 O   0  0
   16.0930    0.9570    0.0000 O   0  0
   18.2860   -0.1910    0.0000 P   0  0
   18.6680    0.5390    0.0000 O   0  0
   17.9030   -0.9220    0.0000 O   0  0
   19.0160   -0.5740    0.0000 O   0  0
   19.7130   -0.1330    0.0000 C   0  0
   20.4440   -0.5150    0.0000 C   0  0
   21.1410   -0.0740    0.0000 N   0  0
   -1.0060   -0.5740    0.0000 C   0  0
   -0.2750   -0.9570    0.0000 C   0  0
    0.4220   -0.5150    0.0000 C   0  0
    1.1530   -0.8980    0.0000 C   0  0
    1.8500   -0.4560    0.0000 C   0  0
    2.5800   -0.8390    0.0000 C   0  0
    3.2770   -0.3980    0.0000 C   0  0
    4.0080   -0.7800    0.0000 C   0  0
    4.7050   -0.3390    0.0000 C   0  0
    5.4360   -0.7210    0.0000 C   0  0
    6.1330   -0.2800    0.0000 C   0  0
    6.8640   -0.6620    0.0000 C   0  0
    7.5610   -0.2210    0.0000 C   0  0
    8.2910   -0.6040    0.0000 C   0  0
    8.9880   -0.1620    0.0000 C   0  0
    9.7190   -0.5450    0.0000 C   0  0
   10.4160   -0.1030    0.0000 C   0  0
   11.1470   -0.4860    0.0000 C   0  0
   11.8440   -0.0440    0.0000 C   0  0
   12.5750   -0.4270    0.0000 C   0  0
   13.2720    0.0150    0.0000 C   0  0
   14.0020   -0.3680    0.0000 C   0  0
   14.0360   -1.1920    0.0000 O   0  0
   15.3620    1.3390    0.0000 C   0  0
   15.3280    2.1640    0.0000 C   0  0
   16.0250    2.6050    0.0000 C   0  0
   15.9910    3.4300    0.0000 C   0  0
   16.6880    3.8710    0.0000 C   0  0
   16.6540    4.6960    0.0000 C   0  0
   17.3510    5.1370    0.0000 C   0  0
   17.3170    5.9610    0.0000 C   0  0
   18.0140    6.4030    0.0000 C   0  0
   17.9800    7.2270    0.0000 C   0  0
   18.6760    7.6690    0.0000 C   0  0
   19.4070    7.2860    0.0000 C   0  0
   19.4410    6.4620    0.0000 C   0  0
   18.7440    6.0200    0.0000 C   0  0
   18.7780    5.1960    0.0000 C   0  0
   18.0820    4.7540    0.0000 C   0  0
   18.1160    3.9300    0.0000 C   0  0
   17.4190    3.4880    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:0/dm18:1(11Z))

> <Source_Id>
HMDB09512

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
16185

> <Molecular_Formula>
C45H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.629841

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   17.1730    0.0100    0.0000 C   0  0
   16.4420    0.3920    0.0000 C   0  0  1  0  0  0
   15.7450   -0.0490    0.0000 C   0  0
   17.8700    0.4510    0.0000 O   0  0
   15.0140    0.3330    0.0000 O   0  0
   16.4080    1.2160    0.0000 O   0  0
   18.6000    0.0680    0.0000 P   0  0
   18.9830    0.7990    0.0000 O   0  0
   18.2180   -0.6620    0.0000 O   0  0
   19.3310   -0.3140    0.0000 O   0  0
   20.0280    0.1270    0.0000 C   0  0
   20.7590   -0.2560    0.0000 C   0  0
   21.4560    0.1860    0.0000 N   0  0
   -0.6910   -0.3140    0.0000 C   0  0
    0.0400   -0.6970    0.0000 C   0  0
    0.7370   -0.2560    0.0000 C   0  0
    1.4680   -0.6380    0.0000 C   0  0
    2.1650   -0.1970    0.0000 C   0  0
    2.8960   -0.5790    0.0000 C   0  0
    3.5920   -0.1380    0.0000 C   0  0
    4.3230   -0.5200    0.0000 C   0  0
    5.0200   -0.0790    0.0000 C   0  0
    5.7510   -0.4620    0.0000 C   0  0
    6.4480   -0.0200    0.0000 C   0  0
    7.1790   -0.4030    0.0000 C   0  0
    7.8760    0.0390    0.0000 C   0  0
    8.6060   -0.3440    0.0000 C   0  0
    9.3030    0.0980    0.0000 C   0  0
   10.0340   -0.2850    0.0000 C   0  0
   10.7310    0.1570    0.0000 C   0  0
   11.4620   -0.2260    0.0000 C   0  0
   12.1590    0.2160    0.0000 C   0  0
   12.8900   -0.1670    0.0000 C   0  0
   13.5860    0.2740    0.0000 C   0  0
   14.3170   -0.1080    0.0000 C   0  0
   14.3510   -0.9330    0.0000 O   0  0
   15.6770    1.5990    0.0000 C   0  0
   15.6430    2.4240    0.0000 C   0  0
   16.3400    2.8650    0.0000 C   0  0
   16.3060    3.6890    0.0000 C   0  0
   17.0030    4.1310    0.0000 C   0  0
   16.9690    4.9550    0.0000 C   0  0
   17.6660    5.3970    0.0000 C   0  0
   17.6320    6.2210    0.0000 C   0  0
   18.3290    6.6630    0.0000 C   0  0
   19.0590    6.2800    0.0000 C   0  0
   19.0930    5.4560    0.0000 C   0  0
   18.3970    5.0140    0.0000 C   0  0
   18.4300    4.1900    0.0000 C   0  0
   17.7340    3.7480    0.0000 C   0  0
   17.7680    2.9240    0.0000 C   0  0
   17.0710    2.4820    0.0000 C   0  0
   17.1050    1.6580    0.0000 C   0  0
   17.8360    1.2750    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:0/dm18:1(9Z))

> <Source_Id>
HMDB09513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
16186

> <Molecular_Formula>
C45H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.629841

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   36.6280   -8.1730    0.0000 C   0  0
   36.6280   -8.9980    0.0000 C   0  0  1  0  0  0
   35.9130   -9.4100    0.0000 C   0  0
   37.3420   -7.7600    0.0000 O   0  0
   35.1990   -8.9980    0.0000 O   0  0
   37.3420   -9.4100    0.0000 O   0  0
   37.3420   -6.9360    0.0000 P   0  0
   36.5170   -6.9360    0.0000 O   0  0
   38.1670   -6.9360    0.0000 O   0  0
   37.3420   -6.1100    0.0000 O   0  0
   38.0560   -5.6980    0.0000 C   0  0
   38.0560   -4.8730    0.0000 C   0  0
   38.7710   -4.4600    0.0000 N   0  0
   31.6260  -10.2360    0.0000 C   0  0
   30.9120  -10.6480    0.0000 C   0  0
   30.1970  -10.2360    0.0000 C   0  0
   29.4830  -10.6480    0.0000 C   0  0
   28.7680  -10.2360    0.0000 C   0  0
   28.0540  -10.6480    0.0000 C   0  0
   27.3390  -10.2360    0.0000 C   0  0
   26.6250  -10.6480    0.0000 C   0  0
   25.9100  -10.2360    0.0000 C   0  0
   25.9100   -9.4100    0.0000 C   0  0
   26.6250   -8.9980    0.0000 C   0  0
   27.3390   -9.4100    0.0000 C   0  0
   28.0540   -8.9980    0.0000 C   0  0
   28.7680   -9.4100    0.0000 C   0  0
   29.4830   -8.9980    0.0000 C   0  0
   30.1970   -9.4100    0.0000 C   0  0
   30.9120   -8.9980    0.0000 C   0  0
   31.6260   -9.4100    0.0000 C   0  0
   32.3410   -8.9980    0.0000 C   0  0
   33.0550   -9.4100    0.0000 C   0  0
   33.7700   -8.9980    0.0000 C   0  0
   34.4840   -9.4100    0.0000 C   0  0
   34.4840  -10.2360    0.0000 O   0  0
   47.3450   -9.4100    0.0000 C   0  0
   46.6300   -8.9980    0.0000 C   0  0
   45.9160   -9.4100    0.0000 C   0  0
   45.2010   -8.9980    0.0000 C   0  0
   44.4870   -9.4100    0.0000 C   0  0
   43.7720   -8.9980    0.0000 C   0  0
   43.0580   -9.4100    0.0000 C   0  0
   42.3430   -8.9980    0.0000 C   0  0
   41.6290   -9.4100    0.0000 C   0  0
   40.9140   -8.9980    0.0000 C   0  0
   40.2000   -9.4100    0.0000 C   0  0
   39.4850   -8.9980    0.0000 C   0  0
   38.7710   -9.4100    0.0000 C   0  0
   38.0560   -8.9980    0.0000 C   0  0
   38.0560   -8.1730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/14:0)

> <Source_Id>
HMDB09514

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16187

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   34.9770   -3.1810    0.0000 C   0  0
   34.9770   -2.3560    0.0000 C   0  0  1  0  0  0
   34.2620   -1.9440    0.0000 C   0  0
   34.2620   -3.5940    0.0000 O   0  0
   33.5480   -2.3560    0.0000 O   0  0
   35.6910   -1.9440    0.0000 O   0  0
   34.2620   -4.4190    0.0000 P   0  0
   35.0880   -4.4190    0.0000 O   0  0
   33.4380   -4.4190    0.0000 O   0  0
   34.2620   -5.2440    0.0000 O   0  0
   33.5480   -5.6560    0.0000 C   0  0
   33.5480   -6.4810    0.0000 C   0  0
   32.8340   -6.8940    0.0000 N   0  0
   26.4030   -7.3060    0.0000 C   0  0
   25.6890   -6.8940    0.0000 C   0  0
   25.6890   -6.0690    0.0000 C   0  0
   24.9740   -5.6560    0.0000 C   0  0
   24.9740   -4.8310    0.0000 C   0  0
   24.2600   -4.4190    0.0000 C   0  0
   24.2600   -3.5940    0.0000 C   0  0
   23.5450   -3.1810    0.0000 C   0  0
   23.5450   -2.3560    0.0000 C   0  0
   24.2600   -1.9440    0.0000 C   0  0
   24.9740   -2.3560    0.0000 C   0  0
   25.6890   -1.9440    0.0000 C   0  0
   26.4030   -2.3560    0.0000 C   0  0
   27.1180   -1.9440    0.0000 C   0  0
   27.8320   -2.3560    0.0000 C   0  0
   28.5470   -1.9440    0.0000 C   0  0
   29.2610   -2.3560    0.0000 C   0  0
   29.9760   -1.9440    0.0000 C   0  0
   30.6900   -2.3560    0.0000 C   0  0
   31.4050   -1.9440    0.0000 C   0  0
   32.1190   -2.3560    0.0000 C   0  0
   32.8340   -1.9440    0.0000 C   0  0
   32.8340   -1.1190    0.0000 O   0  0
   41.4070    0.5310    0.0000 C   0  0
   42.1220    0.1190    0.0000 C   0  0
   42.1220   -0.7060    0.0000 C   0  0
   42.8360   -1.1190    0.0000 C   0  0
   42.8360   -1.9440    0.0000 C   0  0
   42.1220   -2.3560    0.0000 C   0  0
   41.4070   -1.9440    0.0000 C   0  0
   40.6930   -2.3560    0.0000 C   0  0
   39.9780   -1.9440    0.0000 C   0  0
   39.2640   -2.3560    0.0000 C   0  0
   38.5490   -1.9440    0.0000 C   0  0
   37.8350   -2.3560    0.0000 C   0  0
   37.1200   -1.9440    0.0000 C   0  0
   36.4060   -2.3560    0.0000 C   0  0
   36.4060   -3.1810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/14:1(9Z))

> <Source_Id>
HMDB09515

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16188

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   35.3160   -3.0820    0.0000 C   0  0
   35.3160   -2.2570    0.0000 C   0  0  1  0  0  0
   34.6010   -1.8450    0.0000 C   0  0
   34.6010   -3.4950    0.0000 O   0  0
   33.8870   -2.2570    0.0000 O   0  0
   36.0300   -1.8450    0.0000 O   0  0
   34.6010   -4.3200    0.0000 P   0  0
   35.4260   -4.3200    0.0000 O   0  0
   33.7760   -4.3200    0.0000 O   0  0
   34.6010   -5.1450    0.0000 O   0  0
   33.8870   -5.5570    0.0000 C   0  0
   33.8870   -6.3820    0.0000 C   0  0
   33.1720   -6.7950    0.0000 N   0  0
   26.7420   -7.2070    0.0000 C   0  0
   26.0280   -6.7950    0.0000 C   0  0
   26.0280   -5.9700    0.0000 C   0  0
   25.3130   -5.5570    0.0000 C   0  0
   25.3130   -4.7320    0.0000 C   0  0
   24.5990   -4.3200    0.0000 C   0  0
   24.5990   -3.4950    0.0000 C   0  0
   23.8840   -3.0820    0.0000 C   0  0
   23.8840   -2.2570    0.0000 C   0  0
   24.5990   -1.8450    0.0000 C   0  0
   25.3130   -2.2570    0.0000 C   0  0
   26.0280   -1.8450    0.0000 C   0  0
   26.7420   -2.2570    0.0000 C   0  0
   27.4570   -1.8450    0.0000 C   0  0
   28.1710   -2.2570    0.0000 C   0  0
   28.8860   -1.8450    0.0000 C   0  0
   29.6000   -2.2570    0.0000 C   0  0
   30.3140   -1.8450    0.0000 C   0  0
   31.0290   -2.2570    0.0000 C   0  0
   31.7430   -1.8450    0.0000 C   0  0
   32.4580   -2.2570    0.0000 C   0  0
   33.1720   -1.8450    0.0000 C   0  0
   33.1720   -1.0200    0.0000 O   0  0
   46.7470   -2.2570    0.0000 C   0  0
   46.0330   -1.8450    0.0000 C   0  0
   45.3180   -2.2570    0.0000 C   0  0
   44.6040   -1.8450    0.0000 C   0  0
   43.8890   -2.2570    0.0000 C   0  0
   43.1750   -1.8450    0.0000 C   0  0
   42.4600   -2.2570    0.0000 C   0  0
   41.7460   -1.8450    0.0000 C   0  0
   41.0320   -2.2570    0.0000 C   0  0
   40.3170   -1.8450    0.0000 C   0  0
   39.6030   -2.2570    0.0000 C   0  0
   38.8880   -1.8450    0.0000 C   0  0
   38.1740   -2.2570    0.0000 C   0  0
   37.4590   -1.8450    0.0000 C   0  0
   36.7450   -2.2570    0.0000 C   0  0
   36.7450   -3.0820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/15:0)

> <Source_Id>
HMDB09516

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16189

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   36.8060   -8.4530    0.0000 C   0  0
   36.8060   -9.2780    0.0000 C   0  0  1  0  0  0
   36.0920   -9.6910    0.0000 C   0  0
   37.5200   -8.0410    0.0000 O   0  0
   35.3770   -9.2780    0.0000 O   0  0
   37.5200   -9.6910    0.0000 O   0  0
   37.5200   -7.2160    0.0000 P   0  0
   36.6960   -7.2160    0.0000 O   0  0
   38.3460   -7.2160    0.0000 O   0  0
   37.5200   -6.3910    0.0000 O   0  0
   38.2350   -5.9780    0.0000 C   0  0
   38.2350   -5.1530    0.0000 C   0  0
   38.9500   -4.7410    0.0000 N   0  0
   31.8050  -10.5160    0.0000 C   0  0
   31.0900  -10.9280    0.0000 C   0  0
   30.3760  -10.5160    0.0000 C   0  0
   29.6610  -10.9280    0.0000 C   0  0
   28.9470  -10.5160    0.0000 C   0  0
   28.2320  -10.9280    0.0000 C   0  0
   27.5180  -10.5160    0.0000 C   0  0
   26.8040  -10.9280    0.0000 C   0  0
   26.0890  -10.5160    0.0000 C   0  0
   26.0890   -9.6910    0.0000 C   0  0
   26.8040   -9.2780    0.0000 C   0  0
   27.5180   -9.6910    0.0000 C   0  0
   28.2320   -9.2780    0.0000 C   0  0
   28.9470   -9.6910    0.0000 C   0  0
   29.6610   -9.2780    0.0000 C   0  0
   30.3760   -9.6910    0.0000 C   0  0
   31.0900   -9.2780    0.0000 C   0  0
   31.8050   -9.6910    0.0000 C   0  0
   32.5190   -9.2780    0.0000 C   0  0
   33.2340   -9.6910    0.0000 C   0  0
   33.9480   -9.2780    0.0000 C   0  0
   34.6630   -9.6910    0.0000 C   0  0
   34.6630  -10.5160    0.0000 O   0  0
   48.9520   -9.6910    0.0000 C   0  0
   48.2380   -9.2780    0.0000 C   0  0
   47.5230   -9.6910    0.0000 C   0  0
   46.8090   -9.2780    0.0000 C   0  0
   46.0940   -9.6910    0.0000 C   0  0
   45.3800   -9.2780    0.0000 C   0  0
   44.6650   -9.6910    0.0000 C   0  0
   43.9510   -9.2780    0.0000 C   0  0
   43.2360   -9.6910    0.0000 C   0  0
   42.5220   -9.2780    0.0000 C   0  0
   41.8070   -9.6910    0.0000 C   0  0
   41.0930   -9.2780    0.0000 C   0  0
   40.3780   -9.6910    0.0000 C   0  0
   39.6640   -9.2780    0.0000 C   0  0
   38.9500   -9.6910    0.0000 C   0  0
   38.2350   -9.2780    0.0000 C   0  0
   38.2350   -8.4530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/16:0)

> <Source_Id>
HMDB09517

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16190

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   34.9230   -2.9160    0.0000 C   0  0
   34.9230   -2.0910    0.0000 C   0  0  1  0  0  0
   34.2080   -1.6780    0.0000 C   0  0
   34.2080   -3.3280    0.0000 O   0  0
   33.4940   -2.0910    0.0000 O   0  0
   35.6370   -1.6780    0.0000 O   0  0
   34.2080   -4.1530    0.0000 P   0  0
   35.0330   -4.1530    0.0000 O   0  0
   33.3830   -4.1530    0.0000 O   0  0
   34.2080   -4.9780    0.0000 O   0  0
   33.4940   -5.3910    0.0000 C   0  0
   33.4940   -6.2160    0.0000 C   0  0
   32.7790   -6.6280    0.0000 N   0  0
   26.3490   -7.0410    0.0000 C   0  0
   25.6350   -6.6280    0.0000 C   0  0
   25.6350   -5.8030    0.0000 C   0  0
   24.9200   -5.3910    0.0000 C   0  0
   24.9200   -4.5660    0.0000 C   0  0
   24.2060   -4.1530    0.0000 C   0  0
   24.2060   -3.3280    0.0000 C   0  0
   23.4910   -2.9160    0.0000 C   0  0
   23.4910   -2.0910    0.0000 C   0  0
   24.2060   -1.6780    0.0000 C   0  0
   24.9200   -2.0910    0.0000 C   0  0
   25.6350   -1.6780    0.0000 C   0  0
   26.3490   -2.0910    0.0000 C   0  0
   27.0640   -1.6780    0.0000 C   0  0
   27.7780   -2.0910    0.0000 C   0  0
   28.4930   -1.6780    0.0000 C   0  0
   29.2070   -2.0910    0.0000 C   0  0
   29.9220   -1.6780    0.0000 C   0  0
   30.6360   -2.0910    0.0000 C   0  0
   31.3500   -1.6780    0.0000 C   0  0
   32.0650   -2.0910    0.0000 C   0  0
   32.7790   -1.6780    0.0000 C   0  0
   32.7790   -0.8530    0.0000 O   0  0
   40.6390    2.0340    0.0000 C   0  0
   41.3530    1.6220    0.0000 C   0  0
   41.3530    0.7970    0.0000 C   0  0
   42.0680    0.3840    0.0000 C   0  0
   42.0680   -0.4410    0.0000 C   0  0
   42.7820   -0.8530    0.0000 C   0  0
   42.7820   -1.6780    0.0000 C   0  0
   42.0680   -2.0910    0.0000 C   0  0
   41.3530   -1.6780    0.0000 C   0  0
   40.6390   -2.0910    0.0000 C   0  0
   39.9240   -1.6780    0.0000 C   0  0
   39.2100   -2.0910    0.0000 C   0  0
   38.4950   -1.6780    0.0000 C   0  0
   37.7810   -2.0910    0.0000 C   0  0
   37.0660   -1.6780    0.0000 C   0  0
   36.3520   -2.0910    0.0000 C   0  0
   36.3520   -2.9160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/16:1(9Z))

> <Source_Id>
HMDB09518

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16191

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   36.9650   -8.7390    0.0000 C   0  0
   36.9650   -9.5640    0.0000 C   0  0  1  0  0  0
   36.2500   -9.9770    0.0000 C   0  0
   37.6790   -8.3270    0.0000 O   0  0
   35.5360   -9.5640    0.0000 O   0  0
   37.6790   -9.9770    0.0000 O   0  0
   37.6790   -7.5020    0.0000 P   0  0
   36.8540   -7.5020    0.0000 O   0  0
   38.5040   -7.5020    0.0000 O   0  0
   37.6790   -6.6770    0.0000 O   0  0
   38.3940   -6.2640    0.0000 C   0  0
   38.3940   -5.4390    0.0000 C   0  0
   39.1080   -5.0270    0.0000 N   0  0
   31.9640  -10.8020    0.0000 C   0  0
   31.2490  -11.2140    0.0000 C   0  0
   30.5350  -10.8020    0.0000 C   0  0
   29.8200  -11.2140    0.0000 C   0  0
   29.1060  -10.8020    0.0000 C   0  0
   28.3910  -11.2140    0.0000 C   0  0
   27.6770  -10.8020    0.0000 C   0  0
   26.9620  -11.2140    0.0000 C   0  0
   26.2480  -10.8020    0.0000 C   0  0
   26.2480   -9.9770    0.0000 C   0  0
   26.9620   -9.5640    0.0000 C   0  0
   27.6770   -9.9770    0.0000 C   0  0
   28.3910   -9.5640    0.0000 C   0  0
   29.1060   -9.9770    0.0000 C   0  0
   29.8200   -9.5640    0.0000 C   0  0
   30.5350   -9.9770    0.0000 C   0  0
   31.2490   -9.5640    0.0000 C   0  0
   31.9640   -9.9770    0.0000 C   0  0
   32.6780   -9.5640    0.0000 C   0  0
   33.3930   -9.9770    0.0000 C   0  0
   34.1070   -9.5640    0.0000 C   0  0
   34.8220   -9.9770    0.0000 C   0  0
   34.8220  -10.8020    0.0000 O   0  0
   50.5400   -9.9770    0.0000 C   0  0
   49.8260   -9.5640    0.0000 C   0  0
   49.1110   -9.9770    0.0000 C   0  0
   48.3960   -9.5640    0.0000 C   0  0
   47.6820   -9.9770    0.0000 C   0  0
   46.9680   -9.5640    0.0000 C   0  0
   46.2530   -9.9770    0.0000 C   0  0
   45.5390   -9.5640    0.0000 C   0  0
   44.8240   -9.9770    0.0000 C   0  0
   44.1100   -9.5640    0.0000 C   0  0
   43.3950   -9.9770    0.0000 C   0  0
   42.6810   -9.5640    0.0000 C   0  0
   41.9660   -9.9770    0.0000 C   0  0
   41.2520   -9.5640    0.0000 C   0  0
   40.5370   -9.9770    0.0000 C   0  0
   39.8230   -9.5640    0.0000 C   0  0
   39.1080   -9.9770    0.0000 C   0  0
   38.3940   -9.5640    0.0000 C   0  0
   38.3940   -8.7390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:0)

> <Source_Id>
HMDB09519

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16192

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.1090   -2.6560    0.0000 C   0  0
   35.1090   -1.8320    0.0000 C   0  0  1  0  0  0
   34.3940   -1.4190    0.0000 C   0  0
   34.3940   -3.0690    0.0000 O   0  0
   33.6800   -1.8320    0.0000 O   0  0
   35.8230   -1.4190    0.0000 O   0  0
   34.3940   -3.8940    0.0000 P   0  0
   35.2190   -3.8940    0.0000 O   0  0
   33.5690   -3.8940    0.0000 O   0  0
   34.3940   -4.7190    0.0000 O   0  0
   33.6800   -5.1320    0.0000 C   0  0
   33.6800   -5.9560    0.0000 C   0  0
   32.9650   -6.3690    0.0000 N   0  0
   26.5350   -6.7820    0.0000 C   0  0
   25.8210   -6.3690    0.0000 C   0  0
   25.8210   -5.5440    0.0000 C   0  0
   25.1060   -5.1320    0.0000 C   0  0
   25.1060   -4.3060    0.0000 C   0  0
   24.3920   -3.8940    0.0000 C   0  0
   24.3920   -3.0690    0.0000 C   0  0
   23.6770   -2.6560    0.0000 C   0  0
   23.6770   -1.8320    0.0000 C   0  0
   24.3920   -1.4190    0.0000 C   0  0
   25.1060   -1.8320    0.0000 C   0  0
   25.8210   -1.4190    0.0000 C   0  0
   26.5350   -1.8320    0.0000 C   0  0
   27.2500   -1.4190    0.0000 C   0  0
   27.9640   -1.8320    0.0000 C   0  0
   28.6780   -1.4190    0.0000 C   0  0
   29.3930   -1.8320    0.0000 C   0  0
   30.1080   -1.4190    0.0000 C   0  0
   30.8220   -1.8320    0.0000 C   0  0
   31.5360   -1.4190    0.0000 C   0  0
   32.2510   -1.8320    0.0000 C   0  0
   32.9650   -1.4190    0.0000 C   0  0
   32.9650   -0.5940    0.0000 O   0  0
   42.2540    2.2940    0.0000 C   0  0
   42.9680    1.8810    0.0000 C   0  0
   42.9680    1.0560    0.0000 C   0  0
   43.6820    0.6440    0.0000 C   0  0
   43.6820   -0.1820    0.0000 C   0  0
   44.3970   -0.5940    0.0000 C   0  0
   44.3970   -1.4190    0.0000 C   0  0
   43.6820   -1.8320    0.0000 C   0  0
   42.9680   -1.4190    0.0000 C   0  0
   42.2540   -1.8320    0.0000 C   0  0
   41.5390   -1.4190    0.0000 C   0  0
   40.8240   -1.8320    0.0000 C   0  0
   40.1100   -1.4190    0.0000 C   0  0
   39.3960   -1.8320    0.0000 C   0  0
   38.6810   -1.4190    0.0000 C   0  0
   37.9670   -1.8320    0.0000 C   0  0
   37.2520   -1.4190    0.0000 C   0  0
   36.5380   -1.8320    0.0000 C   0  0
   36.5380   -2.6560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:1(11Z))

> <Source_Id>
HMDB09520

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16193

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.7770   -2.6440    0.0000 C   0  0
   34.7770   -1.8190    0.0000 C   0  0  1  0  0  0
   34.0630   -1.4060    0.0000 C   0  0
   34.0630   -3.0560    0.0000 O   0  0
   33.3480   -1.8190    0.0000 O   0  0
   35.4920   -1.4060    0.0000 O   0  0
   34.0630   -3.8810    0.0000 P   0  0
   34.8880   -3.8810    0.0000 O   0  0
   33.2380   -3.8810    0.0000 O   0  0
   34.0630   -4.7060    0.0000 O   0  0
   33.3480   -5.1190    0.0000 C   0  0
   33.3480   -5.9440    0.0000 C   0  0
   32.6340   -6.3560    0.0000 N   0  0
   26.2040   -6.7690    0.0000 C   0  0
   25.4890   -6.3560    0.0000 C   0  0
   25.4890   -5.5310    0.0000 C   0  0
   24.7750   -5.1190    0.0000 C   0  0
   24.7750   -4.2940    0.0000 C   0  0
   24.0600   -3.8810    0.0000 C   0  0
   24.0600   -3.0560    0.0000 C   0  0
   23.3460   -2.6440    0.0000 C   0  0
   23.3460   -1.8190    0.0000 C   0  0
   24.0600   -1.4060    0.0000 C   0  0
   24.7750   -1.8190    0.0000 C   0  0
   25.4890   -1.4060    0.0000 C   0  0
   26.2040   -1.8190    0.0000 C   0  0
   26.9180   -1.4060    0.0000 C   0  0
   27.6330   -1.8190    0.0000 C   0  0
   28.3470   -1.4060    0.0000 C   0  0
   29.0620   -1.8190    0.0000 C   0  0
   29.7760   -1.4060    0.0000 C   0  0
   30.4900   -1.8190    0.0000 C   0  0
   31.2050   -1.4060    0.0000 C   0  0
   31.9190   -1.8190    0.0000 C   0  0
   32.6340   -1.4060    0.0000 C   0  0
   32.6340   -0.5810    0.0000 O   0  0
   39.7790    3.5440    0.0000 C   0  0
   40.4930    3.1310    0.0000 C   0  0
   40.4930    2.3060    0.0000 C   0  0
   41.2080    1.8940    0.0000 C   0  0
   41.2080    1.0690    0.0000 C   0  0
   41.9220    0.6560    0.0000 C   0  0
   41.9220   -0.1690    0.0000 C   0  0
   42.6360   -0.5810    0.0000 C   0  0
   42.6360   -1.4060    0.0000 C   0  0
   41.9220   -1.8190    0.0000 C   0  0
   41.2080   -1.4060    0.0000 C   0  0
   40.4930   -1.8190    0.0000 C   0  0
   39.7790   -1.4060    0.0000 C   0  0
   39.0640   -1.8190    0.0000 C   0  0
   38.3500   -1.4060    0.0000 C   0  0
   37.6350   -1.8190    0.0000 C   0  0
   36.9210   -1.4060    0.0000 C   0  0
   36.2060   -1.8190    0.0000 C   0  0
   36.2060   -2.6440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:1(9Z))

> <Source_Id>
HMDB09521

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16194

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.9320   -2.7080    0.0000 C   0  0
   34.9320   -1.8830    0.0000 C   0  0  1  0  0  0
   34.2180   -1.4700    0.0000 C   0  0
   34.2180   -3.1200    0.0000 O   0  0
   33.5030   -1.8830    0.0000 O   0  0
   35.6460   -1.4700    0.0000 O   0  0
   34.2180   -3.9450    0.0000 P   0  0
   35.0420   -3.9450    0.0000 O   0  0
   33.3920   -3.9450    0.0000 O   0  0
   34.2180   -4.7700    0.0000 O   0  0
   33.5030   -5.1830    0.0000 C   0  0
   33.5030   -6.0080    0.0000 C   0  0
   32.7890   -6.4200    0.0000 N   0  0
   26.3580   -6.8330    0.0000 C   0  0
   25.6440   -6.4200    0.0000 C   0  0
   25.6440   -5.5950    0.0000 C   0  0
   24.9290   -5.1830    0.0000 C   0  0
   24.9290   -4.3580    0.0000 C   0  0
   24.2150   -3.9450    0.0000 C   0  0
   24.2150   -3.1200    0.0000 C   0  0
   23.5000   -2.7080    0.0000 C   0  0
   23.5000   -1.8830    0.0000 C   0  0
   24.2150   -1.4700    0.0000 C   0  0
   24.9290   -1.8830    0.0000 C   0  0
   25.6440   -1.4700    0.0000 C   0  0
   26.3580   -1.8830    0.0000 C   0  0
   27.0730   -1.4700    0.0000 C   0  0
   27.7870   -1.8830    0.0000 C   0  0
   28.5020   -1.4700    0.0000 C   0  0
   29.2160   -1.8830    0.0000 C   0  0
   29.9310   -1.4700    0.0000 C   0  0
   30.6450   -1.8830    0.0000 C   0  0
   31.3600   -1.4700    0.0000 C   0  0
   32.0740   -1.8830    0.0000 C   0  0
   32.7890   -1.4700    0.0000 C   0  0
   32.7890   -0.6450    0.0000 O   0  0
   39.9330    1.0050    0.0000 C   0  0
   40.6480    0.5920    0.0000 C   0  0
   41.3620    1.0050    0.0000 C   0  0
   42.0770    0.5920    0.0000 C   0  0
   42.7910    1.0050    0.0000 C   0  0
   43.5060    0.5920    0.0000 C   0  0
   43.5060   -0.2330    0.0000 C   0  0
   42.7910   -0.6450    0.0000 C   0  0
   42.7910   -1.4700    0.0000 C   0  0
   42.0770   -1.8830    0.0000 C   0  0
   41.3620   -1.4700    0.0000 C   0  0
   40.6480   -1.8830    0.0000 C   0  0
   39.9330   -1.4700    0.0000 C   0  0
   39.2190   -1.8830    0.0000 C   0  0
   38.5040   -1.4700    0.0000 C   0  0
   37.7900   -1.8830    0.0000 C   0  0
   37.0750   -1.4700    0.0000 C   0  0
   36.3610   -1.8830    0.0000 C   0  0
   36.3610   -2.7080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09522

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16195

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   36.3240   -7.8260    0.0000 C   0  0
   36.3240   -8.6510    0.0000 C   0  0  1  0  0  0
   35.6100   -9.0640    0.0000 C   0  0
   37.0390   -7.4140    0.0000 O   0  0
   34.8950   -8.6510    0.0000 O   0  0
   37.0390   -9.0640    0.0000 O   0  0
   37.0390   -6.5890    0.0000 P   0  0
   36.2140   -6.5890    0.0000 O   0  0
   37.8640   -6.5890    0.0000 O   0  0
   37.0390   -5.7640    0.0000 O   0  0
   37.7530   -5.3510    0.0000 C   0  0
   37.7530   -4.5260    0.0000 C   0  0
   38.4680   -4.1140    0.0000 N   0  0
   31.3230   -9.8890    0.0000 C   0  0
   30.6080  -10.3010    0.0000 C   0  0
   29.8940   -9.8890    0.0000 C   0  0
   29.1790  -10.3010    0.0000 C   0  0
   28.4650   -9.8890    0.0000 C   0  0
   27.7500  -10.3010    0.0000 C   0  0
   27.0360   -9.8890    0.0000 C   0  0
   26.3220  -10.3010    0.0000 C   0  0
   25.6070   -9.8890    0.0000 C   0  0
   25.6070   -9.0640    0.0000 C   0  0
   26.3220   -8.6510    0.0000 C   0  0
   27.0360   -9.0640    0.0000 C   0  0
   27.7500   -8.6510    0.0000 C   0  0
   28.4650   -9.0640    0.0000 C   0  0
   29.1790   -8.6510    0.0000 C   0  0
   29.8940   -9.0640    0.0000 C   0  0
   30.6080   -8.6510    0.0000 C   0  0
   31.3230   -9.0640    0.0000 C   0  0
   32.0370   -8.6510    0.0000 C   0  0
   32.7520   -9.0640    0.0000 C   0  0
   33.4660   -8.6510    0.0000 C   0  0
   34.1810   -9.0640    0.0000 C   0  0
   34.1810   -9.8890    0.0000 O   0  0
   39.1820   -7.8260    0.0000 C   0  0
   39.8960   -7.4140    0.0000 C   0  0
   39.8960   -6.5890    0.0000 C   0  0
   40.6110   -6.1760    0.0000 C   0  0
   40.6110   -5.3510    0.0000 C   0  0
   41.3250   -4.9390    0.0000 C   0  0
   42.0400   -5.3510    0.0000 C   0  0
   42.0400   -6.1760    0.0000 C   0  0
   42.7540   -6.5890    0.0000 C   0  0
   42.7540   -7.4140    0.0000 C   0  0
   42.0400   -7.8260    0.0000 C   0  0
   42.0400   -8.6510    0.0000 C   0  0
   41.3250   -9.0640    0.0000 C   0  0
   40.6110   -8.6510    0.0000 C   0  0
   39.8960   -9.0640    0.0000 C   0  0
   39.1820   -8.6510    0.0000 C   0  0
   38.4680   -9.0640    0.0000 C   0  0
   37.7530   -8.6510    0.0000 C   0  0
   37.7530   -7.8260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09523

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16196

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   34.9320   -2.6130    0.0000 C   0  0
   34.9320   -1.7880    0.0000 C   0  0  1  0  0  0
   34.2180   -1.3750    0.0000 C   0  0
   34.2180   -3.0250    0.0000 O   0  0
   33.5030   -1.7880    0.0000 O   0  0
   35.6460   -1.3750    0.0000 O   0  0
   34.2180   -3.8500    0.0000 P   0  0
   35.0420   -3.8500    0.0000 O   0  0
   33.3920   -3.8500    0.0000 O   0  0
   34.2180   -4.6750    0.0000 O   0  0
   33.5030   -5.0880    0.0000 C   0  0
   33.5030   -5.9130    0.0000 C   0  0
   32.7890   -6.3250    0.0000 N   0  0
   26.3580   -6.7380    0.0000 C   0  0
   25.6440   -6.3250    0.0000 C   0  0
   25.6440   -5.5000    0.0000 C   0  0
   24.9290   -5.0880    0.0000 C   0  0
   24.9290   -4.2630    0.0000 C   0  0
   24.2150   -3.8500    0.0000 C   0  0
   24.2150   -3.0250    0.0000 C   0  0
   23.5000   -2.6130    0.0000 C   0  0
   23.5000   -1.7880    0.0000 C   0  0
   24.2150   -1.3750    0.0000 C   0  0
   24.9290   -1.7880    0.0000 C   0  0
   25.6440   -1.3750    0.0000 C   0  0
   26.3580   -1.7880    0.0000 C   0  0
   27.0730   -1.3750    0.0000 C   0  0
   27.7870   -1.7880    0.0000 C   0  0
   28.5020   -1.3750    0.0000 C   0  0
   29.2160   -1.7880    0.0000 C   0  0
   29.9310   -1.3750    0.0000 C   0  0
   30.6450   -1.7880    0.0000 C   0  0
   31.3600   -1.3750    0.0000 C   0  0
   32.0740   -1.7880    0.0000 C   0  0
   32.7890   -1.3750    0.0000 C   0  0
   32.7890   -0.5500    0.0000 O   0  0
   40.6480    2.3370    0.0000 C   0  0
   41.3620    1.9250    0.0000 C   0  0
   42.0770    2.3370    0.0000 C   0  0
   42.7910    1.9250    0.0000 C   0  0
   42.7910    1.1000    0.0000 C   0  0
   43.5060    0.6870    0.0000 C   0  0
   43.5060   -0.1380    0.0000 C   0  0
   42.7910   -0.5500    0.0000 C   0  0
   42.7910   -1.3750    0.0000 C   0  0
   42.0770   -1.7880    0.0000 C   0  0
   41.3620   -1.3750    0.0000 C   0  0
   40.6480   -1.7880    0.0000 C   0  0
   39.9330   -1.3750    0.0000 C   0  0
   39.2190   -1.7880    0.0000 C   0  0
   38.5040   -1.3750    0.0000 C   0  0
   37.7900   -1.7880    0.0000 C   0  0
   37.0750   -1.3750    0.0000 C   0  0
   36.3610   -1.7880    0.0000 C   0  0
   36.3610   -2.6130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09524

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16197

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   36.3240   -7.7170    0.0000 C   0  0
   36.3240   -8.5420    0.0000 C   0  0  1  0  0  0
   35.6100   -8.9540    0.0000 C   0  0
   37.0390   -7.3040    0.0000 O   0  0
   34.8950   -8.5420    0.0000 O   0  0
   37.0390   -8.9540    0.0000 O   0  0
   37.0390   -6.4790    0.0000 P   0  0
   36.2140   -6.4790    0.0000 O   0  0
   37.8640   -6.4790    0.0000 O   0  0
   37.0390   -5.6540    0.0000 O   0  0
   37.7530   -5.2420    0.0000 C   0  0
   37.7530   -4.4170    0.0000 C   0  0
   38.4680   -4.0040    0.0000 N   0  0
   31.3230   -9.7790    0.0000 C   0  0
   30.6080  -10.1920    0.0000 C   0  0
   29.8940   -9.7790    0.0000 C   0  0
   29.1790  -10.1920    0.0000 C   0  0
   28.4650   -9.7790    0.0000 C   0  0
   27.7500  -10.1920    0.0000 C   0  0
   27.0360   -9.7790    0.0000 C   0  0
   26.3220  -10.1920    0.0000 C   0  0
   25.6070   -9.7790    0.0000 C   0  0
   25.6070   -8.9540    0.0000 C   0  0
   26.3220   -8.5420    0.0000 C   0  0
   27.0360   -8.9540    0.0000 C   0  0
   27.7500   -8.5420    0.0000 C   0  0
   28.4650   -8.9540    0.0000 C   0  0
   29.1790   -8.5420    0.0000 C   0  0
   29.8940   -8.9540    0.0000 C   0  0
   30.6080   -8.5420    0.0000 C   0  0
   31.3230   -8.9540    0.0000 C   0  0
   32.0370   -8.5420    0.0000 C   0  0
   32.7520   -8.9540    0.0000 C   0  0
   33.4660   -8.5420    0.0000 C   0  0
   34.1810   -8.9540    0.0000 C   0  0
   34.1810   -9.7790    0.0000 O   0  0
   38.4680   -6.4790    0.0000 C   0  0
   39.1820   -6.0670    0.0000 C   0  0
   39.1820   -5.2420    0.0000 C   0  0
   39.8960   -4.8290    0.0000 C   0  0
   40.6110   -5.2420    0.0000 C   0  0
   41.3250   -4.8290    0.0000 C   0  0
   42.0400   -5.2420    0.0000 C   0  0
   42.0400   -6.0670    0.0000 C   0  0
   42.7540   -6.4790    0.0000 C   0  0
   42.7540   -7.3040    0.0000 C   0  0
   42.0400   -7.7170    0.0000 C   0  0
   42.0400   -8.5420    0.0000 C   0  0
   41.3250   -8.9540    0.0000 C   0  0
   40.6110   -8.5420    0.0000 C   0  0
   39.8960   -8.9540    0.0000 C   0  0
   39.1820   -8.5420    0.0000 C   0  0
   38.4680   -8.9540    0.0000 C   0  0
   37.7530   -8.5420    0.0000 C   0  0
   37.7530   -7.7170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09525

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16198

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   37.1060   -9.0300    0.0000 C   0  0
   37.1060   -9.8550    0.0000 C   0  0  1  0  0  0
   36.3920  -10.2680    0.0000 C   0  0
   37.8210   -8.6180    0.0000 O   0  0
   35.6770   -9.8550    0.0000 O   0  0
   37.8210  -10.2680    0.0000 O   0  0
   37.8210   -7.7930    0.0000 P   0  0
   36.9960   -7.7930    0.0000 O   0  0
   38.6460   -7.7930    0.0000 O   0  0
   37.8210   -6.9680    0.0000 O   0  0
   38.5350   -6.5550    0.0000 C   0  0
   38.5350   -5.7300    0.0000 C   0  0
   39.2500   -5.3180    0.0000 N   0  0
   32.1050  -11.0930    0.0000 C   0  0
   31.3910  -11.5050    0.0000 C   0  0
   30.6760  -11.0930    0.0000 C   0  0
   29.9620  -11.5050    0.0000 C   0  0
   29.2470  -11.0930    0.0000 C   0  0
   28.5330  -11.5050    0.0000 C   0  0
   27.8180  -11.0930    0.0000 C   0  0
   27.1040  -11.5050    0.0000 C   0  0
   26.3890  -11.0930    0.0000 C   0  0
   26.3890  -10.2680    0.0000 C   0  0
   27.1040   -9.8550    0.0000 C   0  0
   27.8180  -10.2680    0.0000 C   0  0
   28.5330   -9.8550    0.0000 C   0  0
   29.2470  -10.2680    0.0000 C   0  0
   29.9620   -9.8550    0.0000 C   0  0
   30.6760  -10.2680    0.0000 C   0  0
   31.3910   -9.8550    0.0000 C   0  0
   32.1050  -10.2680    0.0000 C   0  0
   32.8200   -9.8550    0.0000 C   0  0
   33.5340  -10.2680    0.0000 C   0  0
   34.2480   -9.8550    0.0000 C   0  0
   34.9630  -10.2680    0.0000 C   0  0
   34.9630  -11.0930    0.0000 O   0  0
   52.1100  -10.2680    0.0000 C   0  0
   51.3960   -9.8550    0.0000 C   0  0
   50.6810  -10.2680    0.0000 C   0  0
   49.9670   -9.8550    0.0000 C   0  0
   49.2520  -10.2680    0.0000 C   0  0
   48.5380   -9.8550    0.0000 C   0  0
   47.8230  -10.2680    0.0000 C   0  0
   47.1090   -9.8550    0.0000 C   0  0
   46.3940  -10.2680    0.0000 C   0  0
   45.6800   -9.8550    0.0000 C   0  0
   44.9660  -10.2680    0.0000 C   0  0
   44.2510   -9.8550    0.0000 C   0  0
   43.5370  -10.2680    0.0000 C   0  0
   42.8220   -9.8550    0.0000 C   0  0
   42.1080  -10.2680    0.0000 C   0  0
   41.3930   -9.8550    0.0000 C   0  0
   40.6790  -10.2680    0.0000 C   0  0
   39.9640   -9.8550    0.0000 C   0  0
   39.2500  -10.2680    0.0000 C   0  0
   38.5350   -9.8550    0.0000 C   0  0
   38.5350   -9.0300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:0)

> <Source_Id>
HMDB09526

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16199

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   34.9550   -2.3780    0.0000 C   0  0
   34.9550   -1.5530    0.0000 C   0  0  1  0  0  0
   34.2410   -1.1410    0.0000 C   0  0
   34.2410   -2.7910    0.0000 O   0  0
   33.5260   -1.5530    0.0000 O   0  0
   35.6700   -1.1410    0.0000 O   0  0
   34.2410   -3.6160    0.0000 P   0  0
   35.0660   -3.6160    0.0000 O   0  0
   33.4160   -3.6160    0.0000 O   0  0
   34.2410   -4.4410    0.0000 O   0  0
   33.5260   -4.8530    0.0000 C   0  0
   33.5260   -5.6780    0.0000 C   0  0
   32.8120   -6.0910    0.0000 N   0  0
   26.3820   -6.5030    0.0000 C   0  0
   25.6670   -6.0910    0.0000 C   0  0
   25.6670   -5.2660    0.0000 C   0  0
   24.9530   -4.8530    0.0000 C   0  0
   24.9530   -4.0280    0.0000 C   0  0
   24.2380   -3.6160    0.0000 C   0  0
   24.2380   -2.7910    0.0000 C   0  0
   23.5240   -2.3780    0.0000 C   0  0
   23.5240   -1.5530    0.0000 C   0  0
   24.2380   -1.1410    0.0000 C   0  0
   24.9530   -1.5530    0.0000 C   0  0
   25.6670   -1.1410    0.0000 C   0  0
   26.3820   -1.5530    0.0000 C   0  0
   27.0960   -1.1410    0.0000 C   0  0
   27.8100   -1.5530    0.0000 C   0  0
   28.5250   -1.1410    0.0000 C   0  0
   29.2400   -1.5530    0.0000 C   0  0
   29.9540   -1.1410    0.0000 C   0  0
   30.6680   -1.5530    0.0000 C   0  0
   31.3830   -1.1410    0.0000 C   0  0
   32.0970   -1.5530    0.0000 C   0  0
   32.8120   -1.1410    0.0000 C   0  0
   32.8120   -0.3160    0.0000 O   0  0
   41.3860    3.8090    0.0000 C   0  0
   42.1000    3.3970    0.0000 C   0  0
   42.1000    2.5720    0.0000 C   0  0
   42.8140    2.1590    0.0000 C   0  0
   42.8140    1.3340    0.0000 C   0  0
   43.5290    0.9220    0.0000 C   0  0
   43.5290    0.0970    0.0000 C   0  0
   44.2430   -0.3160    0.0000 C   0  0
   44.2430   -1.1410    0.0000 C   0  0
   43.5290   -1.5530    0.0000 C   0  0
   42.8140   -1.1410    0.0000 C   0  0
   42.1000   -1.5530    0.0000 C   0  0
   41.3860   -1.1410    0.0000 C   0  0
   40.6710   -1.5530    0.0000 C   0  0
   39.9560   -1.1410    0.0000 C   0  0
   39.2420   -1.5530    0.0000 C   0  0
   38.5280   -1.1410    0.0000 C   0  0
   37.8130   -1.5530    0.0000 C   0  0
   37.0990   -1.1410    0.0000 C   0  0
   36.3840   -1.5530    0.0000 C   0  0
   36.3840   -2.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:1(11Z))

> <Source_Id>
HMDB09527

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16200

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   35.1050   -2.4400    0.0000 C   0  0
   35.1050   -1.6150    0.0000 C   0  0  1  0  0  0
   34.3900   -1.2020    0.0000 C   0  0
   34.3900   -2.8520    0.0000 O   0  0
   33.6760   -1.6150    0.0000 O   0  0
   35.8190   -1.2020    0.0000 O   0  0
   34.3900   -3.6770    0.0000 P   0  0
   35.2150   -3.6770    0.0000 O   0  0
   33.5650   -3.6770    0.0000 O   0  0
   34.3900   -4.5020    0.0000 O   0  0
   33.6760   -4.9150    0.0000 C   0  0
   33.6760   -5.7400    0.0000 C   0  0
   32.9610   -6.1520    0.0000 N   0  0
   26.5310   -6.5650    0.0000 C   0  0
   25.8160   -6.1520    0.0000 C   0  0
   25.8160   -5.3270    0.0000 C   0  0
   25.1020   -4.9150    0.0000 C   0  0
   25.1020   -4.0900    0.0000 C   0  0
   24.3880   -3.6770    0.0000 C   0  0
   24.3880   -2.8520    0.0000 C   0  0
   23.6730   -2.4400    0.0000 C   0  0
   23.6730   -1.6150    0.0000 C   0  0
   24.3880   -1.2020    0.0000 C   0  0
   25.1020   -1.6150    0.0000 C   0  0
   25.8160   -1.2020    0.0000 C   0  0
   26.5310   -1.6150    0.0000 C   0  0
   27.2450   -1.2020    0.0000 C   0  0
   27.9600   -1.6150    0.0000 C   0  0
   28.6740   -1.2020    0.0000 C   0  0
   29.3890   -1.6150    0.0000 C   0  0
   30.1030   -1.2020    0.0000 C   0  0
   30.8180   -1.6150    0.0000 C   0  0
   31.5320   -1.2020    0.0000 C   0  0
   32.2470   -1.6150    0.0000 C   0  0
   32.9610   -1.2020    0.0000 C   0  0
   32.9610   -0.3770    0.0000 O   0  0
   41.5350    1.2730    0.0000 C   0  0
   42.2490    0.8600    0.0000 C   0  0
   42.9640    1.2730    0.0000 C   0  0
   43.6780    0.8600    0.0000 C   0  0
   44.3930    1.2730    0.0000 C   0  0
   45.1070    0.8600    0.0000 C   0  0
   45.1070    0.0350    0.0000 C   0  0
   44.3930   -0.3770    0.0000 C   0  0
   44.3930   -1.2020    0.0000 C   0  0
   43.6780   -1.6150    0.0000 C   0  0
   42.9640   -1.2020    0.0000 C   0  0
   42.2490   -1.6150    0.0000 C   0  0
   41.5350   -1.2020    0.0000 C   0  0
   40.8200   -1.6150    0.0000 C   0  0
   40.1060   -1.2020    0.0000 C   0  0
   39.3910   -1.6150    0.0000 C   0  0
   38.6770   -1.2020    0.0000 C   0  0
   37.9620   -1.6150    0.0000 C   0  0
   37.2480   -1.2020    0.0000 C   0  0
   36.5340   -1.6150    0.0000 C   0  0
   36.5340   -2.4400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09528

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16201

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.3550   -7.1930    0.0000 C   0  0
   20.6180   -7.5630    0.0000 C   0  0  1  0  0  0
   19.9290   -7.1100    0.0000 C   0  0
   22.0450   -7.6460    0.0000 O   0  0
   19.1920   -7.4810    0.0000 O   0  0
   20.5710   -8.3870    0.0000 O   0  0
   22.7820   -7.2750    0.0000 P   0  0
   23.1520   -8.0120    0.0000 O   0  0
   22.4110   -6.5380    0.0000 O   0  0
   23.5190   -6.9040    0.0000 O   0  0
   24.2080   -7.3580    0.0000 C   0  0
   24.9450   -6.9870    0.0000 C   0  0
   25.6350   -7.4400    0.0000 N   0  0
   11.7740  -12.0110    0.0000 C   0  0
   11.0840  -11.5580    0.0000 C   0  0
   11.1320  -10.7340    0.0000 C   0  0
   10.4420  -10.2810    0.0000 C   0  0
   10.4900   -9.4580    0.0000 C   0  0
    9.8000   -9.0050    0.0000 C   0  0
    9.8480   -8.1810    0.0000 C   0  0
    9.1580   -7.7280    0.0000 C   0  0
    9.2060   -6.9040    0.0000 C   0  0
    9.9430   -6.5340    0.0000 C   0  0
   10.6320   -6.9870    0.0000 C   0  0
   11.3690   -6.6160    0.0000 C   0  0
   12.0590   -7.0690    0.0000 C   0  0
   12.7960   -6.6990    0.0000 C   0  0
   13.4850   -7.1520    0.0000 C   0  0
   14.2220   -6.7810    0.0000 C   0  0
   14.9120   -7.2340    0.0000 C   0  0
   15.6490   -6.8630    0.0000 C   0  0
   16.3380   -7.3160    0.0000 C   0  0
   17.0760   -6.9460    0.0000 C   0  0
   17.7650   -7.3990    0.0000 C   0  0
   18.5020   -7.0280    0.0000 C   0  0
   18.5500   -6.2040    0.0000 O   0  0
   26.7760  -12.4640    0.0000 C   0  0
   26.0390  -12.8350    0.0000 C   0  0
   25.3500  -12.3820    0.0000 C   0  0
   24.6130  -12.7520    0.0000 C   0  0
   23.9230  -12.2990    0.0000 C   0  0
   23.1860  -12.6700    0.0000 C   0  0
   22.4960  -12.2170    0.0000 C   0  0
   21.7590  -12.5880    0.0000 C   0  0
   21.7120  -13.4110    0.0000 C   0  0
   20.9750  -13.7820    0.0000 C   0  0
   20.2850  -13.3290    0.0000 C   0  0
   19.5480  -13.6990    0.0000 C   0  0
   18.8590  -13.2460    0.0000 C   0  0
   18.9060  -12.4230    0.0000 C   0  0
   18.2170  -11.9700    0.0000 C   0  0
   18.2640  -11.1460    0.0000 C   0  0
   19.0010  -10.7760    0.0000 C   0  0
   19.0490   -9.9520    0.0000 C   0  0
   19.7860   -9.5810    0.0000 C   0  0
   19.8340   -8.7580    0.0000 C   0  0
   19.1440   -8.3050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09529

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16202

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   36.4880   -8.1480    0.0000 C   0  0
   36.4880   -8.9730    0.0000 C   0  0  1  0  0  0
   35.7730   -9.3860    0.0000 C   0  0
   37.2020   -7.7360    0.0000 O   0  0
   35.0590   -8.9730    0.0000 O   0  0
   37.2020   -9.3860    0.0000 O   0  0
   37.2020   -6.9110    0.0000 P   0  0
   36.3770   -6.9110    0.0000 O   0  0
   38.0270   -6.9110    0.0000 O   0  0
   37.2020   -6.0860    0.0000 O   0  0
   37.9160   -5.6730    0.0000 C   0  0
   37.9160   -4.8480    0.0000 C   0  0
   38.6310   -4.4360    0.0000 N   0  0
   31.4860  -10.2110    0.0000 C   0  0
   30.7720  -10.6230    0.0000 C   0  0
   30.0570  -10.2110    0.0000 C   0  0
   29.3430  -10.6230    0.0000 C   0  0
   28.6280  -10.2110    0.0000 C   0  0
   27.9140  -10.6230    0.0000 C   0  0
   27.2000  -10.2110    0.0000 C   0  0
   26.4850  -10.6230    0.0000 C   0  0
   25.7700  -10.2110    0.0000 C   0  0
   25.7700   -9.3860    0.0000 C   0  0
   26.4850   -8.9730    0.0000 C   0  0
   27.2000   -9.3860    0.0000 C   0  0
   27.9140   -8.9730    0.0000 C   0  0
   28.6280   -9.3860    0.0000 C   0  0
   29.3430   -8.9730    0.0000 C   0  0
   30.0570   -9.3860    0.0000 C   0  0
   30.7720   -8.9730    0.0000 C   0  0
   31.4860   -9.3860    0.0000 C   0  0
   32.2010   -8.9730    0.0000 C   0  0
   32.9150   -9.3860    0.0000 C   0  0
   33.6300   -8.9730    0.0000 C   0  0
   34.3440   -9.3860    0.0000 C   0  0
   34.3440  -10.2110    0.0000 O   0  0
   40.7740   -8.1480    0.0000 C   0  0
   41.4890   -7.7360    0.0000 C   0  0
   41.4890   -6.9110    0.0000 C   0  0
   42.2030   -6.4980    0.0000 C   0  0
   42.2030   -5.6730    0.0000 C   0  0
   42.9180   -5.2610    0.0000 C   0  0
   43.6320   -5.6730    0.0000 C   0  0
   43.6320   -6.4980    0.0000 C   0  0
   44.3470   -6.9110    0.0000 C   0  0
   44.3470   -7.7360    0.0000 C   0  0
   43.6320   -8.1480    0.0000 C   0  0
   43.6320   -8.9730    0.0000 C   0  0
   42.9180   -9.3860    0.0000 C   0  0
   42.2030   -8.9730    0.0000 C   0  0
   41.4890   -9.3860    0.0000 C   0  0
   40.7740   -8.9730    0.0000 C   0  0
   40.0600   -9.3860    0.0000 C   0  0
   39.3460   -8.9730    0.0000 C   0  0
   38.6310   -9.3860    0.0000 C   0  0
   37.9160   -8.9730    0.0000 C   0  0
   37.9160   -8.1480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09530

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16203

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.7820   -7.0700    0.0000 C   0  0
   21.0450   -7.4400    0.0000 C   0  0  1  0  0  0
   20.3550   -6.9870    0.0000 C   0  0
   22.4720   -7.5230    0.0000 O   0  0
   19.6180   -7.3580    0.0000 O   0  0
   20.9970   -8.2640    0.0000 O   0  0
   23.2080   -7.1520    0.0000 P   0  0
   23.5790   -7.8890    0.0000 O   0  0
   22.8380   -6.4150    0.0000 O   0  0
   23.9460   -6.7810    0.0000 O   0  0
   24.6350   -7.2340    0.0000 C   0  0
   25.3720   -6.8640    0.0000 C   0  0
   26.0620   -7.3170    0.0000 N   0  0
   12.2000  -11.8880    0.0000 C   0  0
   11.5110  -11.4350    0.0000 C   0  0
   11.5580  -10.6110    0.0000 C   0  0
   10.8690  -10.1580    0.0000 C   0  0
   10.9160   -9.3340    0.0000 C   0  0
   10.2270   -8.8820    0.0000 C   0  0
   10.2740   -8.0580    0.0000 C   0  0
    9.5850   -7.6050    0.0000 C   0  0
    9.6320   -6.7810    0.0000 C   0  0
   10.3690   -6.4110    0.0000 C   0  0
   11.0590   -6.8640    0.0000 C   0  0
   11.7960   -6.4930    0.0000 C   0  0
   12.4860   -6.9460    0.0000 C   0  0
   13.2230   -6.5750    0.0000 C   0  0
   13.9120   -7.0280    0.0000 C   0  0
   14.6490   -6.6580    0.0000 C   0  0
   15.3390   -7.1110    0.0000 C   0  0
   16.0760   -6.7400    0.0000 C   0  0
   16.7650   -7.1930    0.0000 C   0  0
   17.5020   -6.8220    0.0000 C   0  0
   18.1920   -7.2760    0.0000 C   0  0
   18.9290   -6.9050    0.0000 C   0  0
   18.9760   -6.0810    0.0000 O   0  0
   20.0700  -11.9290    0.0000 C   0  0
   20.1180  -11.1050    0.0000 C   0  0
   20.8550  -10.7350    0.0000 C   0  0
   21.5440  -11.1880    0.0000 C   0  0
   22.2810  -10.8170    0.0000 C   0  0
   22.9710  -11.2700    0.0000 C   0  0
   22.9230  -12.0940    0.0000 C   0  0
   22.1860  -12.4640    0.0000 C   0  0
   22.1390  -13.2880    0.0000 C   0  0
   21.4020  -13.6590    0.0000 C   0  0
   20.7120  -13.2060    0.0000 C   0  0
   19.9750  -13.5760    0.0000 C   0  0
   19.2860  -13.1230    0.0000 C   0  0
   19.3330  -12.3000    0.0000 C   0  0
   18.6440  -11.8470    0.0000 C   0  0
   18.6910  -11.0230    0.0000 C   0  0
   19.4280  -10.6520    0.0000 C   0  0
   19.4760   -9.8290    0.0000 C   0  0
   20.2130   -9.4580    0.0000 C   0  0
   20.2600   -8.6340    0.0000 C   0  0
   19.5710   -8.1820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09531

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16204

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   36.4880   -8.0430    0.0000 C   0  0
   36.4880   -8.8680    0.0000 C   0  0  1  0  0  0
   35.7730   -9.2800    0.0000 C   0  0
   37.2020   -7.6300    0.0000 O   0  0
   35.0590   -8.8680    0.0000 O   0  0
   37.2020   -9.2800    0.0000 O   0  0
   37.2020   -6.8050    0.0000 P   0  0
   36.3770   -6.8050    0.0000 O   0  0
   38.0270   -6.8050    0.0000 O   0  0
   37.2020   -5.9800    0.0000 O   0  0
   37.9160   -5.5680    0.0000 C   0  0
   37.9160   -4.7430    0.0000 C   0  0
   38.6310   -4.3300    0.0000 N   0  0
   31.4860  -10.1050    0.0000 C   0  0
   30.7720  -10.5180    0.0000 C   0  0
   30.0570  -10.1050    0.0000 C   0  0
   29.3430  -10.5180    0.0000 C   0  0
   28.6280  -10.1050    0.0000 C   0  0
   27.9140  -10.5180    0.0000 C   0  0
   27.2000  -10.1050    0.0000 C   0  0
   26.4850  -10.5180    0.0000 C   0  0
   25.7700  -10.1050    0.0000 C   0  0
   25.7700   -9.2800    0.0000 C   0  0
   26.4850   -8.8680    0.0000 C   0  0
   27.2000   -9.2800    0.0000 C   0  0
   27.9140   -8.8680    0.0000 C   0  0
   28.6280   -9.2800    0.0000 C   0  0
   29.3430   -8.8680    0.0000 C   0  0
   30.0570   -9.2800    0.0000 C   0  0
   30.7720   -8.8680    0.0000 C   0  0
   31.4860   -9.2800    0.0000 C   0  0
   32.2010   -8.8680    0.0000 C   0  0
   32.9150   -9.2800    0.0000 C   0  0
   33.6300   -8.8680    0.0000 C   0  0
   34.3440   -9.2800    0.0000 C   0  0
   34.3440  -10.1050    0.0000 O   0  0
   40.0600   -6.8050    0.0000 C   0  0
   40.7740   -6.3930    0.0000 C   0  0
   40.7740   -5.5680    0.0000 C   0  0
   41.4890   -5.1550    0.0000 C   0  0
   42.2030   -5.5680    0.0000 C   0  0
   42.9180   -5.1550    0.0000 C   0  0
   43.6320   -5.5680    0.0000 C   0  0
   43.6320   -6.3930    0.0000 C   0  0
   44.3470   -6.8050    0.0000 C   0  0
   44.3470   -7.6300    0.0000 C   0  0
   43.6320   -8.0430    0.0000 C   0  0
   43.6320   -8.8680    0.0000 C   0  0
   42.9180   -9.2800    0.0000 C   0  0
   42.2030   -8.8680    0.0000 C   0  0
   41.4890   -9.2800    0.0000 C   0  0
   40.7740   -8.8680    0.0000 C   0  0
   40.0600   -9.2800    0.0000 C   0  0
   39.3460   -8.8680    0.0000 C   0  0
   38.6310   -9.2800    0.0000 C   0  0
   37.9160   -8.8680    0.0000 C   0  0
   37.9160   -8.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09532

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16205

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.7820   -7.1750    0.0000 C   0  0
   21.0450   -7.5460    0.0000 C   0  0  1  0  0  0
   20.3550   -7.0930    0.0000 C   0  0
   22.4720   -7.6280    0.0000 O   0  0
   19.6180   -7.4640    0.0000 O   0  0
   20.9970   -8.3700    0.0000 O   0  0
   23.2080   -7.2580    0.0000 P   0  0
   23.5790   -7.9950    0.0000 O   0  0
   22.8380   -6.5200    0.0000 O   0  0
   23.9460   -6.8870    0.0000 O   0  0
   24.6350   -7.3400    0.0000 C   0  0
   25.3720   -6.9690    0.0000 C   0  0
   26.0620   -7.4220    0.0000 N   0  0
   12.2000  -11.9930    0.0000 C   0  0
   11.5110  -11.5400    0.0000 C   0  0
   11.5580  -10.7170    0.0000 C   0  0
   10.8690  -10.2640    0.0000 C   0  0
   10.9160   -9.4400    0.0000 C   0  0
   10.2270   -8.9870    0.0000 C   0  0
   10.2740   -8.1640    0.0000 C   0  0
    9.5850   -7.7110    0.0000 C   0  0
    9.6320   -6.8870    0.0000 C   0  0
   10.3690   -6.5160    0.0000 C   0  0
   11.0590   -6.9690    0.0000 C   0  0
   11.7960   -6.5990    0.0000 C   0  0
   12.4860   -7.0520    0.0000 C   0  0
   13.2230   -6.6810    0.0000 C   0  0
   13.9120   -7.1340    0.0000 C   0  0
   14.6490   -6.7630    0.0000 C   0  0
   15.3390   -7.2160    0.0000 C   0  0
   16.0760   -6.8460    0.0000 C   0  0
   16.7650   -7.2990    0.0000 C   0  0
   17.5020   -6.9280    0.0000 C   0  0
   18.1920   -7.3810    0.0000 C   0  0
   18.9290   -7.0100    0.0000 C   0  0
   18.9760   -6.1870    0.0000 O   0  0
   20.8550  -10.8400    0.0000 C   0  0
   20.9020  -10.0170    0.0000 C   0  0
   21.6390   -9.6460    0.0000 C   0  0
   22.3290  -10.0990    0.0000 C   0  0
   22.2810  -10.9230    0.0000 C   0  0
   22.9710  -11.3760    0.0000 C   0  0
   22.9230  -12.1990    0.0000 C   0  0
   22.1860  -12.5700    0.0000 C   0  0
   22.1390  -13.3940    0.0000 C   0  0
   21.4020  -13.7640    0.0000 C   0  0
   20.7120  -13.3110    0.0000 C   0  0
   19.9750  -13.6820    0.0000 C   0  0
   19.2860  -13.2290    0.0000 C   0  0
   19.3330  -12.4050    0.0000 C   0  0
   18.6440  -11.9520    0.0000 C   0  0
   18.6910  -11.1290    0.0000 C   0  0
   19.4280  -10.7580    0.0000 C   0  0
   19.4760   -9.9340    0.0000 C   0  0
   20.2130   -9.5640    0.0000 C   0  0
   20.2600   -8.7400    0.0000 C   0  0
   19.5710   -8.2870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09533

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16206

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   37.2320   -9.3250    0.0000 C   0  0
   37.2320  -10.1500    0.0000 C   0  0  1  0  0  0
   36.5170  -10.5630    0.0000 C   0  0
   37.9460   -8.9130    0.0000 O   0  0
   35.8030  -10.1500    0.0000 O   0  0
   37.9460  -10.5630    0.0000 O   0  0
   37.9460   -8.0880    0.0000 P   0  0
   37.1210   -8.0880    0.0000 O   0  0
   38.7710   -8.0880    0.0000 O   0  0
   37.9460   -7.2630    0.0000 O   0  0
   38.6610   -6.8500    0.0000 C   0  0
   38.6610   -6.0250    0.0000 C   0  0
   39.3750   -5.6130    0.0000 N   0  0
   32.2310  -11.3880    0.0000 C   0  0
   31.5160  -11.8000    0.0000 C   0  0
   30.8020  -11.3880    0.0000 C   0  0
   30.0870  -11.8000    0.0000 C   0  0
   29.3730  -11.3880    0.0000 C   0  0
   28.6580  -11.8000    0.0000 C   0  0
   27.9440  -11.3880    0.0000 C   0  0
   27.2290  -11.8000    0.0000 C   0  0
   26.5150  -11.3880    0.0000 C   0  0
   26.5150  -10.5630    0.0000 C   0  0
   27.2290  -10.1500    0.0000 C   0  0
   27.9440  -10.5630    0.0000 C   0  0
   28.6580  -10.1500    0.0000 C   0  0
   29.3730  -10.5630    0.0000 C   0  0
   30.0870  -10.1500    0.0000 C   0  0
   30.8020  -10.5630    0.0000 C   0  0
   31.5160  -10.1500    0.0000 C   0  0
   32.2310  -10.5630    0.0000 C   0  0
   32.9450  -10.1500    0.0000 C   0  0
   33.6600  -10.5630    0.0000 C   0  0
   34.3740  -10.1500    0.0000 C   0  0
   35.0880  -10.5630    0.0000 C   0  0
   35.0880  -11.3880    0.0000 O   0  0
   53.6650  -10.5630    0.0000 C   0  0
   52.9500  -10.1500    0.0000 C   0  0
   52.2360  -10.5630    0.0000 C   0  0
   51.5210  -10.1500    0.0000 C   0  0
   50.8070  -10.5630    0.0000 C   0  0
   50.0920  -10.1500    0.0000 C   0  0
   49.3780  -10.5630    0.0000 C   0  0
   48.6640  -10.1500    0.0000 C   0  0
   47.9490  -10.5630    0.0000 C   0  0
   47.2340  -10.1500    0.0000 C   0  0
   46.5200  -10.5630    0.0000 C   0  0
   45.8060  -10.1500    0.0000 C   0  0
   45.0910  -10.5630    0.0000 C   0  0
   44.3770  -10.1500    0.0000 C   0  0
   43.6620  -10.5630    0.0000 C   0  0
   42.9480  -10.1500    0.0000 C   0  0
   42.2330  -10.5630    0.0000 C   0  0
   41.5190  -10.1500    0.0000 C   0  0
   40.8040  -10.5630    0.0000 C   0  0
   40.0900  -10.1500    0.0000 C   0  0
   39.3750  -10.5630    0.0000 C   0  0
   38.6610  -10.1500    0.0000 C   0  0
   38.6610   -9.3250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:0)

> <Source_Id>
HMDB09534

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16207

> <Molecular_Formula>
C49H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.1150   -2.1070    0.0000 C   0  0
   35.1150   -1.2820    0.0000 C   0  0  1  0  0  0
   34.4000   -0.8690    0.0000 C   0  0
   34.4000   -2.5190    0.0000 O   0  0
   33.6860   -1.2820    0.0000 O   0  0
   35.8290   -0.8690    0.0000 O   0  0
   34.4000   -3.3440    0.0000 P   0  0
   35.2260   -3.3440    0.0000 O   0  0
   33.5760   -3.3440    0.0000 O   0  0
   34.4000   -4.1690    0.0000 O   0  0
   33.6860   -4.5820    0.0000 C   0  0
   33.6860   -5.4070    0.0000 C   0  0
   32.9720   -5.8190    0.0000 N   0  0
   26.5410   -6.2320    0.0000 C   0  0
   25.8270   -5.8190    0.0000 C   0  0
   25.8270   -4.9940    0.0000 C   0  0
   25.1120   -4.5820    0.0000 C   0  0
   25.1120   -3.7570    0.0000 C   0  0
   24.3980   -3.3440    0.0000 C   0  0
   24.3980   -2.5190    0.0000 C   0  0
   23.6830   -2.1070    0.0000 C   0  0
   23.6830   -1.2820    0.0000 C   0  0
   24.3980   -0.8690    0.0000 C   0  0
   25.1120   -1.2820    0.0000 C   0  0
   25.8270   -0.8690    0.0000 C   0  0
   26.5410   -1.2820    0.0000 C   0  0
   27.2560   -0.8690    0.0000 C   0  0
   27.9700   -1.2820    0.0000 C   0  0
   28.6850   -0.8690    0.0000 C   0  0
   29.3990   -1.2820    0.0000 C   0  0
   30.1140   -0.8690    0.0000 C   0  0
   30.8280   -1.2820    0.0000 C   0  0
   31.5430   -0.8690    0.0000 C   0  0
   32.2570   -1.2820    0.0000 C   0  0
   32.9720   -0.8690    0.0000 C   0  0
   32.9720   -0.0440    0.0000 O   0  0
   42.9740    4.0810    0.0000 C   0  0
   43.6890    3.6680    0.0000 C   0  0
   43.6890    2.8430    0.0000 C   0  0
   44.4030    2.4310    0.0000 C   0  0
   44.4030    1.6060    0.0000 C   0  0
   45.1180    1.1930    0.0000 C   0  0
   45.1180    0.3680    0.0000 C   0  0
   45.8320   -0.0440    0.0000 C   0  0
   45.8320   -0.8690    0.0000 C   0  0
   45.1180   -1.2820    0.0000 C   0  0
   44.4030   -0.8690    0.0000 C   0  0
   43.6890   -1.2820    0.0000 C   0  0
   42.9740   -0.8690    0.0000 C   0  0
   42.2600   -1.2820    0.0000 C   0  0
   41.5450   -0.8690    0.0000 C   0  0
   40.8310   -1.2820    0.0000 C   0  0
   40.1160   -0.8690    0.0000 C   0  0
   39.4020   -1.2820    0.0000 C   0  0
   38.6870   -0.8690    0.0000 C   0  0
   37.9730   -1.2820    0.0000 C   0  0
   37.2580   -0.8690    0.0000 C   0  0
   36.5440   -1.2820    0.0000 C   0  0
   36.5440   -2.1070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:1(13Z))

> <Source_Id>
HMDB09535

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16208

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.2590   -2.1660    0.0000 C   0  0
   35.2590   -1.3410    0.0000 C   0  0  1  0  0  0
   34.5450   -0.9290    0.0000 C   0  0
   34.5450   -2.5790    0.0000 O   0  0
   33.8300   -1.3410    0.0000 O   0  0
   35.9740   -0.9290    0.0000 O   0  0
   34.5450   -3.4040    0.0000 P   0  0
   35.3700   -3.4040    0.0000 O   0  0
   33.7200   -3.4040    0.0000 O   0  0
   34.5450   -4.2290    0.0000 O   0  0
   33.8300   -4.6410    0.0000 C   0  0
   33.8300   -5.4660    0.0000 C   0  0
   33.1160   -5.8790    0.0000 N   0  0
   26.6860   -6.2910    0.0000 C   0  0
   25.9710   -5.8790    0.0000 C   0  0
   25.9710   -5.0540    0.0000 C   0  0
   25.2570   -4.6410    0.0000 C   0  0
   25.2570   -3.8160    0.0000 C   0  0
   24.5420   -3.4040    0.0000 C   0  0
   24.5420   -2.5790    0.0000 C   0  0
   23.8280   -2.1660    0.0000 C   0  0
   23.8280   -1.3410    0.0000 C   0  0
   24.5420   -0.9290    0.0000 C   0  0
   25.2570   -1.3410    0.0000 C   0  0
   25.9710   -0.9290    0.0000 C   0  0
   26.6860   -1.3410    0.0000 C   0  0
   27.4000   -0.9290    0.0000 C   0  0
   28.1150   -1.3410    0.0000 C   0  0
   28.8290   -0.9290    0.0000 C   0  0
   29.5440   -1.3410    0.0000 C   0  0
   30.2580   -0.9290    0.0000 C   0  0
   30.9720   -1.3410    0.0000 C   0  0
   31.6870   -0.9290    0.0000 C   0  0
   32.4010   -1.3410    0.0000 C   0  0
   33.1160   -0.9290    0.0000 C   0  0
   33.1160   -0.1040    0.0000 O   0  0
   43.1180    1.5460    0.0000 C   0  0
   43.8330    1.1340    0.0000 C   0  0
   44.5470    1.5460    0.0000 C   0  0
   45.2620    1.1340    0.0000 C   0  0
   45.9760    1.5460    0.0000 C   0  0
   46.6910    1.1340    0.0000 C   0  0
   46.6910    0.3090    0.0000 C   0  0
   45.9760   -0.1040    0.0000 C   0  0
   45.9760   -0.9290    0.0000 C   0  0
   45.2620   -1.3410    0.0000 C   0  0
   44.5470   -0.9290    0.0000 C   0  0
   43.8330   -1.3410    0.0000 C   0  0
   43.1180   -0.9290    0.0000 C   0  0
   42.4040   -1.3410    0.0000 C   0  0
   41.6900   -0.9290    0.0000 C   0  0
   40.9750   -1.3410    0.0000 C   0  0
   40.2610   -0.9290    0.0000 C   0  0
   39.5460   -1.3410    0.0000 C   0  0
   38.8320   -0.9290    0.0000 C   0  0
   38.1170   -1.3410    0.0000 C   0  0
   37.4030   -0.9290    0.0000 C   0  0
   36.6880   -1.3410    0.0000 C   0  0
   36.6880   -2.1660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09536

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16209

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   34.2690   -2.4110    0.0000 C   0  0
   34.2690   -1.5860    0.0000 C   0  0  1  0  0  0
   33.5550   -1.1740    0.0000 C   0  0
   33.5550   -2.8240    0.0000 O   0  0
   32.8400   -1.5860    0.0000 O   0  0
   34.9840   -1.1740    0.0000 O   0  0
   33.5550   -3.6490    0.0000 P   0  0
   34.3800   -3.6490    0.0000 O   0  0
   32.7300   -3.6490    0.0000 O   0  0
   33.5550   -4.4740    0.0000 O   0  0
   32.8400   -4.8860    0.0000 C   0  0
   32.8400   -5.7110    0.0000 C   0  0
   32.1260   -6.1240    0.0000 N   0  0
   25.6960   -6.5360    0.0000 C   0  0
   24.9810   -6.1240    0.0000 C   0  0
   24.9810   -5.2990    0.0000 C   0  0
   24.2670   -4.8860    0.0000 C   0  0
   24.2670   -4.0610    0.0000 C   0  0
   23.5520   -3.6490    0.0000 C   0  0
   23.5520   -2.8240    0.0000 C   0  0
   22.8380   -2.4110    0.0000 C   0  0
   22.8380   -1.5860    0.0000 C   0  0
   23.5520   -1.1740    0.0000 C   0  0
   24.2670   -1.5860    0.0000 C   0  0
   24.9810   -1.1740    0.0000 C   0  0
   25.6960   -1.5860    0.0000 C   0  0
   26.4100   -1.1740    0.0000 C   0  0
   27.1250   -1.5860    0.0000 C   0  0
   27.8390   -1.1740    0.0000 C   0  0
   28.5540   -1.5860    0.0000 C   0  0
   29.2680   -1.1740    0.0000 C   0  0
   29.9820   -1.5860    0.0000 C   0  0
   30.6970   -1.1740    0.0000 C   0  0
   31.4110   -1.5860    0.0000 C   0  0
   32.1260   -1.1740    0.0000 C   0  0
   32.1260   -0.3490    0.0000 O   0  0
   39.9850    0.0640    0.0000 C   0  0
   39.2710   -0.3490    0.0000 C   0  0
   38.5560    0.0640    0.0000 C   0  0
   38.5560    0.8890    0.0000 C   0  0
   37.8420    1.3010    0.0000 C   0  0
   37.8420    2.1260    0.0000 C   0  0
   38.5560    2.5390    0.0000 C   0  0
   39.2710    2.1260    0.0000 C   0  0
   39.9850    2.5390    0.0000 C   0  0
   40.7000    2.1260    0.0000 C   0  0
   40.7000    1.3010    0.0000 C   0  0
   41.4140    0.8890    0.0000 C   0  0
   41.4140    0.0640    0.0000 C   0  0
   40.7000   -0.3490    0.0000 C   0  0
   40.7000   -1.1740    0.0000 C   0  0
   39.9850   -1.5860    0.0000 C   0  0
   39.2710   -1.1740    0.0000 C   0  0
   38.5560   -1.5860    0.0000 C   0  0
   37.8420   -1.1740    0.0000 C   0  0
   37.1270   -1.5860    0.0000 C   0  0
   36.4130   -1.1740    0.0000 C   0  0
   35.6980   -1.5860    0.0000 C   0  0
   35.6980   -2.4110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09537

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16210

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   20.9230   -7.0920    0.0000 C   0  0
   20.1860   -7.4620    0.0000 C   0  0  1  0  0  0
   19.4960   -7.0090    0.0000 C   0  0
   21.6120   -7.5450    0.0000 O   0  0
   18.7590   -7.3800    0.0000 O   0  0
   20.1380   -8.2860    0.0000 O   0  0
   22.3500   -7.1740    0.0000 P   0  0
   22.7200   -7.9110    0.0000 O   0  0
   21.9790   -6.4370    0.0000 O   0  0
   23.0870   -6.8030    0.0000 O   0  0
   23.7760   -7.2560    0.0000 C   0  0
   24.5130   -6.8860    0.0000 C   0  0
   25.2030   -7.3390    0.0000 N   0  0
    3.7090   -7.7510    0.0000 C   0  0
    4.4460   -7.3800    0.0000 C   0  0
    5.1360   -7.8330    0.0000 C   0  0
    5.8730   -7.4620    0.0000 C   0  0
    6.5620   -7.9150    0.0000 C   0  0
    7.2990   -7.5450    0.0000 C   0  0
    7.9890   -7.9980    0.0000 C   0  0
    8.7260   -7.6270    0.0000 C   0  0
    8.7730   -6.8030    0.0000 C   0  0
    9.5100   -6.4330    0.0000 C   0  0
   10.2000   -6.8860    0.0000 C   0  0
   10.9370   -6.5150    0.0000 C   0  0
   11.6260   -6.9680    0.0000 C   0  0
   12.3640   -6.5980    0.0000 C   0  0
   13.0530   -7.0500    0.0000 C   0  0
   13.7900   -6.6800    0.0000 C   0  0
   14.4800   -7.1330    0.0000 C   0  0
   15.2170   -6.7620    0.0000 C   0  0
   15.9060   -7.2150    0.0000 C   0  0
   16.6430   -6.8450    0.0000 C   0  0
   17.3330   -7.2980    0.0000 C   0  0
   18.0700   -6.9270    0.0000 C   0  0
   18.1170   -6.1030    0.0000 O   0  0
   24.1330  -13.4750    0.0000 C   0  0
   23.3960  -13.8460    0.0000 C   0  0
   23.3480  -14.6690    0.0000 C   0  0
   22.6110  -15.0400    0.0000 C   0  0
   22.5640  -15.8630    0.0000 C   0  0
   21.8260  -16.2340    0.0000 C   0  0
   21.1370  -15.7810    0.0000 C   0  0
   21.1840  -14.9570    0.0000 C   0  0
   20.4950  -14.5040    0.0000 C   0  0
   20.5430  -13.6810    0.0000 C   0  0
   21.2800  -13.3100    0.0000 C   0  0
   21.3270  -12.4860    0.0000 C   0  0
   22.0640  -12.1160    0.0000 C   0  0
   22.7540  -12.5690    0.0000 C   0  0
   23.4910  -12.1980    0.0000 C   0  0
   23.5380  -11.3750    0.0000 C   0  0
   22.8490  -10.9220    0.0000 C   0  0
   22.1120  -11.2920    0.0000 C   0  0
   21.4220  -10.8390    0.0000 C   0  0
   21.4700  -10.0160    0.0000 C   0  0
   20.7800   -9.5630    0.0000 C   0  0
   20.8280   -8.7390    0.0000 C   0  0
   21.5650   -8.3680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09538

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16211

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   34.1870   -2.4660    0.0000 C   0  0
   34.1870   -1.6410    0.0000 C   0  0  1  0  0  0
   33.4720   -1.2280    0.0000 C   0  0
   33.4720   -2.8780    0.0000 O   0  0
   32.7580   -1.6410    0.0000 O   0  0
   34.9010   -1.2280    0.0000 O   0  0
   33.4720   -3.7030    0.0000 P   0  0
   34.2970   -3.7030    0.0000 O   0  0
   32.6470   -3.7030    0.0000 O   0  0
   33.4720   -4.5280    0.0000 O   0  0
   32.7580   -4.9410    0.0000 C   0  0
   32.7580   -5.7660    0.0000 C   0  0
   32.0430   -6.1780    0.0000 N   0  0
   25.6130   -6.5910    0.0000 C   0  0
   24.8990   -6.1780    0.0000 C   0  0
   24.8990   -5.3530    0.0000 C   0  0
   24.1840   -4.9410    0.0000 C   0  0
   24.1840   -4.1160    0.0000 C   0  0
   23.4700   -3.7030    0.0000 C   0  0
   23.4700   -2.8780    0.0000 C   0  0
   22.7550   -2.4660    0.0000 C   0  0
   22.7550   -1.6410    0.0000 C   0  0
   23.4700   -1.2280    0.0000 C   0  0
   24.1840   -1.6410    0.0000 C   0  0
   24.8990   -1.2280    0.0000 C   0  0
   25.6130   -1.6410    0.0000 C   0  0
   26.3280   -1.2280    0.0000 C   0  0
   27.0420   -1.6410    0.0000 C   0  0
   27.7570   -1.2280    0.0000 C   0  0
   28.4710   -1.6410    0.0000 C   0  0
   29.1860   -1.2280    0.0000 C   0  0
   29.9000   -1.6410    0.0000 C   0  0
   30.6140   -1.2280    0.0000 C   0  0
   31.3290   -1.6410    0.0000 C   0  0
   32.0430   -1.2280    0.0000 C   0  0
   32.0430   -0.4030    0.0000 O   0  0
   38.4740    0.0090    0.0000 C   0  0
   37.7590   -0.4030    0.0000 C   0  0
   37.0450    0.0090    0.0000 C   0  0
   37.0450    0.8340    0.0000 C   0  0
   37.7590    1.2470    0.0000 C   0  0
   37.7590    2.0720    0.0000 C   0  0
   38.4740    2.4840    0.0000 C   0  0
   39.1880    2.0720    0.0000 C   0  0
   39.9030    2.4840    0.0000 C   0  0
   40.6170    2.0720    0.0000 C   0  0
   40.6170    1.2470    0.0000 C   0  0
   41.3320    0.8340    0.0000 C   0  0
   41.3320    0.0090    0.0000 C   0  0
   40.6170   -0.4030    0.0000 C   0  0
   40.6170   -1.2280    0.0000 C   0  0
   39.9030   -1.6410    0.0000 C   0  0
   39.1880   -1.2280    0.0000 C   0  0
   38.4740   -1.6410    0.0000 C   0  0
   37.7590   -1.2280    0.0000 C   0  0
   37.0450   -1.6410    0.0000 C   0  0
   36.3300   -1.2280    0.0000 C   0  0
   35.6160   -1.6410    0.0000 C   0  0
   35.6160   -2.4660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09539

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16212

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   20.8400   -7.0370    0.0000 C   0  0
   20.1030   -7.4080    0.0000 C   0  0  1  0  0  0
   19.4140   -6.9550    0.0000 C   0  0
   21.5300   -7.4900    0.0000 O   0  0
   18.6770   -7.3260    0.0000 O   0  0
   20.0560   -8.2320    0.0000 O   0  0
   22.2670   -7.1200    0.0000 P   0  0
   22.6380   -7.8570    0.0000 O   0  0
   21.8960   -6.3820    0.0000 O   0  0
   23.0040   -6.7490    0.0000 O   0  0
   23.6940   -7.2020    0.0000 C   0  0
   24.4310   -6.8310    0.0000 C   0  0
   25.1200   -7.2840    0.0000 N   0  0
    3.6270   -7.6960    0.0000 C   0  0
    4.3640   -7.3260    0.0000 C   0  0
    5.0530   -7.7780    0.0000 C   0  0
    5.7900   -7.4080    0.0000 C   0  0
    6.4800   -7.8610    0.0000 C   0  0
    7.2170   -7.4900    0.0000 C   0  0
    7.9060   -7.9430    0.0000 C   0  0
    8.6430   -7.5730    0.0000 C   0  0
    8.6910   -6.7490    0.0000 C   0  0
    9.4280   -6.3780    0.0000 C   0  0
   10.1170   -6.8310    0.0000 C   0  0
   10.8540   -6.4610    0.0000 C   0  0
   11.5440   -6.9140    0.0000 C   0  0
   12.2810   -6.5430    0.0000 C   0  0
   12.9710   -6.9960    0.0000 C   0  0
   13.7080   -6.6250    0.0000 C   0  0
   14.3970   -7.0780    0.0000 C   0  0
   15.1340   -6.7080    0.0000 C   0  0
   15.8240   -7.1610    0.0000 C   0  0
   16.5610   -6.7900    0.0000 C   0  0
   17.2500   -7.2430    0.0000 C   0  0
   17.9870   -6.8720    0.0000 C   0  0
   18.0350   -6.0490    0.0000 O   0  0
   24.6920  -14.6970    0.0000 C   0  0
   23.9550  -15.0680    0.0000 C   0  0
   23.9080  -15.8910    0.0000 C   0  0
   23.1700  -16.2620    0.0000 C   0  0
   22.4810  -15.8090    0.0000 C   0  0
   21.7440  -16.1800    0.0000 C   0  0
   21.0540  -15.7260    0.0000 C   0  0
   21.1020  -14.9030    0.0000 C   0  0
   20.4120  -14.4500    0.0000 C   0  0
   20.4600  -13.6260    0.0000 C   0  0
   21.1970  -13.2560    0.0000 C   0  0
   21.2450  -12.4320    0.0000 C   0  0
   21.9820  -12.0610    0.0000 C   0  0
   22.6710  -12.5140    0.0000 C   0  0
   23.4080  -12.1440    0.0000 C   0  0
   23.4560  -11.3200    0.0000 C   0  0
   22.7660  -10.8670    0.0000 C   0  0
   22.0290  -11.2380    0.0000 C   0  0
   21.3400  -10.7850    0.0000 C   0  0
   21.3870   -9.9610    0.0000 C   0  0
   20.6980   -9.5080    0.0000 C   0  0
   20.7450   -8.6840    0.0000 C   0  0
   21.4820   -8.3140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09540

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16213

> <Molecular_Formula>
C49H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.593456

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   37.3430   -9.6250    0.0000 C   0  0
   37.3430  -10.4500    0.0000 C   0  0  1  0  0  0
   36.6290  -10.8620    0.0000 C   0  0
   38.0580   -9.2120    0.0000 O   0  0
   35.9140  -10.4500    0.0000 O   0  0
   38.0580  -10.8620    0.0000 O   0  0
   38.0580   -8.3870    0.0000 P   0  0
   37.2330   -8.3870    0.0000 O   0  0
   38.8830   -8.3870    0.0000 O   0  0
   38.0580   -7.5620    0.0000 O   0  0
   38.7720   -7.1500    0.0000 C   0  0
   38.7720   -6.3250    0.0000 C   0  0
   39.4870   -5.9120    0.0000 N   0  0
   32.3420  -11.6870    0.0000 C   0  0
   31.6280  -12.1000    0.0000 C   0  0
   30.9130  -11.6870    0.0000 C   0  0
   30.1980  -12.1000    0.0000 C   0  0
   29.4840  -11.6870    0.0000 C   0  0
   28.7700  -12.1000    0.0000 C   0  0
   28.0550  -11.6870    0.0000 C   0  0
   27.3410  -12.1000    0.0000 C   0  0
   26.6260  -11.6870    0.0000 C   0  0
   26.6260  -10.8620    0.0000 C   0  0
   27.3410  -10.4500    0.0000 C   0  0
   28.0550  -10.8620    0.0000 C   0  0
   28.7700  -10.4500    0.0000 C   0  0
   29.4840  -10.8620    0.0000 C   0  0
   30.1980  -10.4500    0.0000 C   0  0
   30.9130  -10.8620    0.0000 C   0  0
   31.6280  -10.4500    0.0000 C   0  0
   32.3420  -10.8620    0.0000 C   0  0
   33.0560  -10.4500    0.0000 C   0  0
   33.7710  -10.8620    0.0000 C   0  0
   34.4850  -10.4500    0.0000 C   0  0
   35.2000  -10.8620    0.0000 C   0  0
   35.2000  -11.6870    0.0000 O   0  0
   55.2050  -10.8620    0.0000 C   0  0
   54.4900  -10.4500    0.0000 C   0  0
   53.7760  -10.8620    0.0000 C   0  0
   53.0620  -10.4500    0.0000 C   0  0
   52.3470  -10.8620    0.0000 C   0  0
   51.6330  -10.4500    0.0000 C   0  0
   50.9180  -10.8620    0.0000 C   0  0
   50.2040  -10.4500    0.0000 C   0  0
   49.4890  -10.8620    0.0000 C   0  0
   48.7750  -10.4500    0.0000 C   0  0
   48.0600  -10.8620    0.0000 C   0  0
   47.3460  -10.4500    0.0000 C   0  0
   46.6310  -10.8620    0.0000 C   0  0
   45.9170  -10.4500    0.0000 C   0  0
   45.2020  -10.8620    0.0000 C   0  0
   44.4880  -10.4500    0.0000 C   0  0
   43.7740  -10.8620    0.0000 C   0  0
   43.0590  -10.4500    0.0000 C   0  0
   42.3440  -10.8620    0.0000 C   0  0
   41.6300  -10.4500    0.0000 C   0  0
   40.9160  -10.8620    0.0000 C   0  0
   40.2010  -10.4500    0.0000 C   0  0
   39.4870  -10.8620    0.0000 C   0  0
   38.7720  -10.4500    0.0000 C   0  0
   38.7720   -9.6250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/24:0)

> <Source_Id>
HMDB09541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16214

> <Molecular_Formula>
C51H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   35.2580   -1.8300    0.0000 C   0  0
   35.2580   -1.0040    0.0000 C   0  0  1  0  0  0
   34.5440   -0.5920    0.0000 C   0  0
   34.5440   -2.2420    0.0000 O   0  0
   33.8290   -1.0040    0.0000 O   0  0
   35.9730   -0.5920    0.0000 O   0  0
   34.5440   -3.0670    0.0000 P   0  0
   35.3690   -3.0670    0.0000 O   0  0
   33.7190   -3.0670    0.0000 O   0  0
   34.5440   -3.8920    0.0000 O   0  0
   33.8290   -4.3040    0.0000 C   0  0
   33.8290   -5.1300    0.0000 C   0  0
   33.1150   -5.5420    0.0000 N   0  0
   26.6840   -5.9540    0.0000 C   0  0
   25.9700   -5.5420    0.0000 C   0  0
   25.9700   -4.7170    0.0000 C   0  0
   25.2560   -4.3040    0.0000 C   0  0
   25.2560   -3.4800    0.0000 C   0  0
   24.5410   -3.0670    0.0000 C   0  0
   24.5410   -2.2420    0.0000 C   0  0
   23.8270   -1.8300    0.0000 C   0  0
   23.8270   -1.0040    0.0000 C   0  0
   24.5410   -0.5920    0.0000 C   0  0
   25.2560   -1.0040    0.0000 C   0  0
   25.9700   -0.5920    0.0000 C   0  0
   26.6840   -1.0040    0.0000 C   0  0
   27.3990   -0.5920    0.0000 C   0  0
   28.1140   -1.0040    0.0000 C   0  0
   28.8280   -0.5920    0.0000 C   0  0
   29.5420   -1.0040    0.0000 C   0  0
   30.2570   -0.5920    0.0000 C   0  0
   30.9710   -1.0040    0.0000 C   0  0
   31.6860   -0.5920    0.0000 C   0  0
   32.4000   -1.0040    0.0000 C   0  0
   33.1150   -0.5920    0.0000 C   0  0
   33.1150    0.2330    0.0000 O   0  0
   44.5460    4.3580    0.0000 C   0  0
   45.2610    3.9460    0.0000 C   0  0
   45.2610    3.1200    0.0000 C   0  0
   45.9750    2.7080    0.0000 C   0  0
   45.9750    1.8830    0.0000 C   0  0
   46.6900    1.4700    0.0000 C   0  0
   46.6900    0.6460    0.0000 C   0  0
   47.4040    0.2330    0.0000 C   0  0
   47.4040   -0.5920    0.0000 C   0  0
   46.6900   -1.0040    0.0000 C   0  0
   45.9750   -0.5920    0.0000 C   0  0
   45.2610   -1.0040    0.0000 C   0  0
   44.5460   -0.5920    0.0000 C   0  0
   43.8320   -1.0040    0.0000 C   0  0
   43.1170   -0.5920    0.0000 C   0  0
   42.4030   -1.0040    0.0000 C   0  0
   41.6880   -0.5920    0.0000 C   0  0
   40.9740   -1.0040    0.0000 C   0  0
   40.2600   -0.5920    0.0000 C   0  0
   39.5450   -1.0040    0.0000 C   0  0
   38.8300   -0.5920    0.0000 C   0  0
   38.1160   -1.0040    0.0000 C   0  0
   37.4020   -0.5920    0.0000 C   0  0
   36.6870   -1.0040    0.0000 C   0  0
   36.6870   -1.8300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:1(13Z)/24:1(15Z))

> <Source_Id>
HMDB09542

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16215

> <Molecular_Formula>
C51H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.703006

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   21.7540   -6.8340    0.0000 C   0  0
   21.0170   -7.2040    0.0000 C   0  0  1  0  0  0
   20.3280   -6.7510    0.0000 C   0  0
   22.4440   -7.2870    0.0000 O   0  0
   19.5910   -7.1220    0.0000 O   0  0
   20.9700   -8.0280    0.0000 O   0  0
   23.1810   -6.9160    0.0000 P   0  0
   23.5520   -7.6530    0.0000 O   0  0
   22.8100   -6.1790    0.0000 O   0  0
   23.9180   -6.5450    0.0000 O   0  0
   24.6080   -6.9980    0.0000 C   0  0
   25.3450   -6.6280    0.0000 C   0  0
   26.0340   -7.0810    0.0000 N   0  0
   12.1730  -11.6520    0.0000 C   0  0
   11.4830  -11.1990    0.0000 C   0  0
   11.5310  -10.3750    0.0000 C   0  0
   10.8410   -9.9220    0.0000 C   0  0
   10.8890   -9.0990    0.0000 C   0  0
   10.1990   -8.6460    0.0000 C   0  0
   10.2470   -7.8220    0.0000 C   0  0
    9.5570   -7.3690    0.0000 C   0  0
    9.6050   -6.5450    0.0000 C   0  0
   10.3420   -6.1750    0.0000 C   0  0
   11.0310   -6.6280    0.0000 C   0  0
   11.7680   -6.2570    0.0000 C   0  0
   12.4580   -6.7100    0.0000 C   0  0
   13.1950   -6.3400    0.0000 C   0  0
   13.8840   -6.7920    0.0000 C   0  0
   14.6220   -6.4220    0.0000 C   0  0
   15.3110   -6.8750    0.0000 C   0  0
   16.0480   -6.5040    0.0000 C   0  0
   16.7380   -6.9570    0.0000 C   0  0
   17.4750   -6.5870    0.0000 C   0  0
   18.1640   -7.0400    0.0000 C   0  0
   18.9010   -6.6690    0.0000 C   0  0
   18.9490   -5.8450    0.0000 O   0  0
   20.2330   -8.3980    0.0000 C   0  0
   20.1850   -9.2220    0.0000 C   0  0
   20.8750   -9.6750    0.0000 C   0  0
   20.8270  -10.4990    0.0000 C   0  0
   21.5170  -10.9520    0.0000 C   0  0
   21.4690  -11.7750    0.0000 C   0  0
   22.1590  -12.2280    0.0000 C   0  0
   22.1110  -13.0520    0.0000 C   0  0
   22.8010  -13.5050    0.0000 C   0  0
   22.7530  -14.3290    0.0000 C   0  0
   23.4420  -14.7820    0.0000 C   0  0
   23.3950  -15.6050    0.0000 C   0  0
   24.0840  -16.0580    0.0000 C   0  0
   24.0370  -16.8820    0.0000 C   0  0
   24.7260  -17.3350    0.0000 C   0  0
   24.6790  -18.1580    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(22:1(13Z)/dm16:0)

> <Source_Id>
HMDB09543

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16216

> <Molecular_Formula>
C43H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.598541

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   21.0780   -6.7010    0.0000 C   0  0
   20.3420   -7.0720    0.0000 C   0  0  1  0  0  0
   19.6520   -6.6190    0.0000 C   0  0
   21.7680   -7.1540    0.0000 O   0  0
   18.9150   -6.9900    0.0000 O   0  0
   20.2940   -7.8960    0.0000 O   0  0
   22.5050   -6.7840    0.0000 P   0  0
   22.8760   -7.5210    0.0000 O   0  0
   22.1340   -6.0470    0.0000 O   0  0
   23.2420   -6.4130    0.0000 O   0  0
   23.9320   -6.8660    0.0000 C   0  0
   24.6690   -6.4960    0.0000 C   0  0
   25.3580   -6.9480    0.0000 N   0  0
   11.4970  -11.5200    0.0000 C   0  0
   10.8070  -11.0670    0.0000 C   0  0
   10.8550  -10.2430    0.0000 C   0  0
   10.1650   -9.7900    0.0000 C   0  0
   10.2130   -8.9660    0.0000 C   0  0
    9.5230   -8.5130    0.0000 C   0  0
    9.5710   -7.6900    0.0000 C   0  0
    8.8810   -7.2370    0.0000 C   0  0
    8.9290   -6.4130    0.0000 C   0  0
    9.6660   -6.0420    0.0000 C   0  0
   10.3560   -6.4960    0.0000 C   0  0
   11.0930   -6.1250    0.0000 C   0  0
   11.7820   -6.5780    0.0000 C   0  0
   12.5190   -6.2070    0.0000 C   0  0
   13.2090   -6.6600    0.0000 C   0  0
   13.9460   -6.2900    0.0000 C   0  0
   14.6350   -6.7430    0.0000 C   0  0
   15.3720   -6.3720    0.0000 C   0  0
   16.0620   -6.8250    0.0000 C   0  0
   16.7990   -6.4540    0.0000 C   0  0
   17.4880   -6.9070    0.0000 C   0  0
   18.2250   -6.5370    0.0000 C   0  0
   18.2730   -5.7130    0.0000 O   0  0
   19.5570   -8.2660    0.0000 C   0  0
   19.5090   -9.0900    0.0000 C   0  0
   20.1990   -9.5430    0.0000 C   0  0
   20.1510  -10.3670    0.0000 C   0  0
   20.8410  -10.8200    0.0000 C   0  0
   20.7930  -11.6430    0.0000 C   0  0
   21.4830  -12.0960    0.0000 C   0  0
   21.4350  -12.9200    0.0000 C   0  0
   22.1250  -13.3730    0.0000 C   0  0
   22.0770  -14.1960    0.0000 C   0  0
   22.7670  -14.6500    0.0000 C   0  0
   22.7190  -15.4730    0.0000 C   0  0
   23.4090  -15.9260    0.0000 C   0  0
   23.3610  -16.7500    0.0000 C   0  0
   24.0500  -17.2030    0.0000 C   0  0
   24.0030  -18.0260    0.0000 C   0  0
   24.6920  -18.4790    0.0000 C   0  0
   24.6450  -19.3030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:1(13Z)/dm18:0)

> <Source_Id>
HMDB09544

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16217

> <Molecular_Formula>
C45H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.629841

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   21.5510   -7.9020    0.0000 C   0  0
   20.8140   -8.2730    0.0000 C   0  0  1  0  0  0
   20.1240   -7.8200    0.0000 C   0  0
   22.2400   -8.3550    0.0000 O   0  0
   19.3870   -8.1900    0.0000 O   0  0
   20.7660   -9.0960    0.0000 O   0  0
   22.9780   -7.9840    0.0000 P   0  0
   23.3480   -8.7220    0.0000 O   0  0
   22.6070   -7.2470    0.0000 O   0  0
   23.7150   -7.6140    0.0000 O   0  0
   24.4040   -8.0670    0.0000 C   0  0
   25.1410   -7.6960    0.0000 C   0  0
   25.8310   -8.1490    0.0000 N   0  0
   11.9690  -12.7200    0.0000 C   0  0
   11.2800  -12.2670    0.0000 C   0  0
   11.3270  -11.4440    0.0000 C   0  0
   10.6380  -10.9910    0.0000 C   0  0
   10.6850  -10.1670    0.0000 C   0  0
    9.9960   -9.7140    0.0000 C   0  0
   10.0430   -8.8900    0.0000 C   0  0
    9.3540   -8.4380    0.0000 C   0  0
    9.4010   -7.6140    0.0000 C   0  0
   10.1380   -7.2430    0.0000 C   0  0
   10.8280   -7.6960    0.0000 C   0  0
   11.5650   -7.3260    0.0000 C   0  0
   12.2550   -7.7790    0.0000 C   0  0
   12.9920   -7.4080    0.0000 C   0  0
   13.6810   -7.8610    0.0000 C   0  0
   14.4180   -7.4900    0.0000 C   0  0
   15.1080   -7.9430    0.0000 C   0  0
   15.8450   -7.5730    0.0000 C   0  0
   16.5340   -8.0260    0.0000 C   0  0
   17.2710   -7.6550    0.0000 C   0  0
   17.9610   -8.1080    0.0000 C   0  0
   18.6980   -7.7370    0.0000 C   0  0
   18.7450   -6.9140    0.0000 O   0  0
   20.0290   -9.4670    0.0000 C   0  0
   19.9820  -10.2910    0.0000 C   0  0
   20.6710  -10.7440    0.0000 C   0  0
   21.4080  -10.3730    0.0000 C   0  0
   22.0980  -10.8260    0.0000 C   0  0
   22.8350  -10.4550    0.0000 C   0  0
   23.5240  -10.9080    0.0000 C   0  0
   24.2620  -10.5380    0.0000 C   0  0
   24.9510  -10.9910    0.0000 C   0  0
   25.6880  -10.6200    0.0000 C   0  0
   26.3780  -11.0730    0.0000 C   0  0
   26.3300  -11.8970    0.0000 C   0  0
   25.5930  -12.2670    0.0000 C   0  0
   24.9040  -11.8140    0.0000 C   0  0
   24.1660  -12.1850    0.0000 C   0  0
   23.4770  -11.7320    0.0000 C   0  0
   22.7400  -12.1030    0.0000 C   0  0
   22.0500  -11.6500    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:1(13Z)/dm18:1(11Z))

> <Source_Id>
HMDB09545

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
16218

> <Molecular_Formula>
C45H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.614191

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   21.8880   -7.6550    0.0000 C   0  0
   21.1520   -8.0260    0.0000 C   0  0  1  0  0  0
   20.4620   -7.5730    0.0000 C   0  0
   22.5780   -8.1080    0.0000 O   0  0
   19.7250   -7.9440    0.0000 O   0  0
   21.1040   -8.8500    0.0000 O   0  0
   23.3150   -7.7380    0.0000 P   0  0
   23.6860   -8.4750    0.0000 O   0  0
   22.9440   -7.0010    0.0000 O   0  0
   24.0520   -7.3670    0.0000 O   0  0
   24.7420   -7.8200    0.0000 C   0  0
   25.4790   -7.4490    0.0000 C   0  0
   26.1680   -7.9020    0.0000 N   0  0
   12.3070  -12.4740    0.0000 C   0  0
   11.6170  -12.0200    0.0000 C   0  0
   11.6650  -11.1970    0.0000 C   0  0
   10.9750  -10.7440    0.0000 C   0  0
   11.0230   -9.9200    0.0000 C   0  0
   10.3330   -9.4670    0.0000 C   0  0
   10.3810   -8.6440    0.0000 C   0  0
    9.6910   -8.1910    0.0000 C   0  0
    9.7390   -7.3670    0.0000 C   0  0
   10.4760   -6.9960    0.0000 C   0  0
   11.1660   -7.4490    0.0000 C   0  0
   11.9030   -7.0790    0.0000 C   0  0
   12.5920   -7.5320    0.0000 C   0  0
   13.3290   -7.1610    0.0000 C   0  0
   14.0190   -7.6140    0.0000 C   0  0
   14.7560   -7.2440    0.0000 C   0  0
   15.4450   -7.6960    0.0000 C   0  0
   16.1820   -7.3260    0.0000 C   0  0
   16.8720   -7.7790    0.0000 C   0  0
   17.6090   -7.4080    0.0000 C   0  0
   18.2980   -7.8610    0.0000 C   0  0
   19.0350   -7.4910    0.0000 C   0  0
   19.0830   -6.6670    0.0000 O   0  0
   20.3670   -9.2200    0.0000 C   0  0
   20.3190  -10.0440    0.0000 C   0  0
   21.0090  -10.4970    0.0000 C   0  0
   21.7460  -10.1260    0.0000 C   0  0
   22.4350  -10.5790    0.0000 C   0  0
   23.1720  -10.2090    0.0000 C   0  0
   23.8620  -10.6620    0.0000 C   0  0
   24.5990  -10.2910    0.0000 C   0  0
   25.2880  -10.7440    0.0000 C   0  0
   25.2410  -11.5680    0.0000 C   0  0
   24.5040  -11.9380    0.0000 C   0  0
   23.8140  -11.4850    0.0000 C   0  0
   23.0770  -11.8560    0.0000 C   0  0
   22.3880  -11.4030    0.0000 C   0  0
   21.6510  -11.7740    0.0000 C   0  0
   20.9610  -11.3200    0.0000 C   0  0
   20.2240  -11.6910    0.0000 C   0  0
   19.5350  -11.2380    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:1(13Z)/dm18:1(9Z))

> <Source_Id>
HMDB09546

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:1(13Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
16219

> <Molecular_Formula>
C45H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.614191

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   32.7510   -7.4010    0.0000 C   0  0
   32.7510   -8.2260    0.0000 C   0  0  1  0  0  0
   32.0370   -8.6380    0.0000 C   0  0
   33.4660   -6.9880    0.0000 O   0  0
   31.3220   -8.2260    0.0000 O   0  0
   33.4660   -8.6380    0.0000 O   0  0
   33.4660   -6.1630    0.0000 P   0  0
   32.6410   -6.1630    0.0000 O   0  0
   34.2910   -6.1630    0.0000 O   0  0
   33.4660   -5.3380    0.0000 O   0  0
   34.1800   -4.9260    0.0000 C   0  0
   34.1800   -4.1010    0.0000 C   0  0
   34.8950   -3.6880    0.0000 N   0  0
   25.6070  -13.1760    0.0000 C   0  0
   25.6070  -12.3510    0.0000 C   0  0
   24.8920  -11.9380    0.0000 C   0  0
   24.8920  -11.1130    0.0000 C   0  0
   24.1780  -10.7010    0.0000 C   0  0
   23.4630  -11.1130    0.0000 C   0  0
   22.7490  -10.7010    0.0000 C   0  0
   22.7490   -9.8760    0.0000 C   0  0
   22.0340   -9.4630    0.0000 C   0  0
   22.0340   -8.6380    0.0000 C   0  0
   22.7490   -8.2260    0.0000 C   0  0
   23.4630   -8.6380    0.0000 C   0  0
   24.1780   -8.2260    0.0000 C   0  0
   24.8920   -8.6380    0.0000 C   0  0
   25.6070   -8.2260    0.0000 C   0  0
   26.3210   -8.6380    0.0000 C   0  0
   27.0360   -8.2260    0.0000 C   0  0
   27.7500   -8.6380    0.0000 C   0  0
   28.4650   -8.2260    0.0000 C   0  0
   29.1790   -8.6380    0.0000 C   0  0
   29.8940   -8.2260    0.0000 C   0  0
   30.6080   -8.6380    0.0000 C   0  0
   30.6080   -9.4630    0.0000 O   0  0
   43.4680   -8.6380    0.0000 C   0  0
   42.7540   -8.2260    0.0000 C   0  0
   42.0400   -8.6380    0.0000 C   0  0
   41.3250   -8.2260    0.0000 C   0  0
   40.6110   -8.6380    0.0000 C   0  0
   39.8960   -8.2260    0.0000 C   0  0
   39.1820   -8.6380    0.0000 C   0  0
   38.4670   -8.2260    0.0000 C   0  0
   37.7530   -8.6380    0.0000 C   0  0
   37.0380   -8.2260    0.0000 C   0  0
   36.3240   -8.6380    0.0000 C   0  0
   35.6090   -8.2260    0.0000 C   0  0
   34.8950   -8.6380    0.0000 C   0  0
   34.1800   -8.2260    0.0000 C   0  0
   34.1800   -7.4010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/14:0)

> <Source_Id>
HMDB09547

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16220

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   31.1960   -2.1890    0.0000 C   0  0
   31.1960   -1.3640    0.0000 C   0  0  1  0  0  0
   30.4820   -0.9520    0.0000 C   0  0
   30.4820   -2.6020    0.0000 O   0  0
   29.7670   -1.3640    0.0000 O   0  0
   31.9110   -0.9520    0.0000 O   0  0
   30.4820   -3.4270    0.0000 P   0  0
   31.3070   -3.4270    0.0000 O   0  0
   29.6570   -3.4270    0.0000 O   0  0
   30.4820   -4.2520    0.0000 O   0  0
   29.7670   -4.6640    0.0000 C   0  0
   29.7670   -5.4890    0.0000 C   0  0
   29.0530   -5.9020    0.0000 N   0  0
   22.6220   -3.8390    0.0000 C   0  0
   21.9080   -3.4270    0.0000 C   0  0
   21.1940   -3.8390    0.0000 C   0  0
   20.4790   -3.4270    0.0000 C   0  0
   19.7650   -3.8390    0.0000 C   0  0
   19.0500   -3.4270    0.0000 C   0  0
   19.0500   -2.6020    0.0000 C   0  0
   19.7650   -2.1890    0.0000 C   0  0
   19.7650   -1.3640    0.0000 C   0  0
   20.4790   -0.9520    0.0000 C   0  0
   21.1940   -1.3640    0.0000 C   0  0
   21.9080   -0.9520    0.0000 C   0  0
   22.6220   -1.3640    0.0000 C   0  0
   23.3370   -0.9520    0.0000 C   0  0
   24.0510   -1.3640    0.0000 C   0  0
   24.7660   -0.9520    0.0000 C   0  0
   25.4800   -1.3640    0.0000 C   0  0
   26.1950   -0.9520    0.0000 C   0  0
   26.9090   -1.3640    0.0000 C   0  0
   27.6240   -0.9520    0.0000 C   0  0
   28.3380   -1.3640    0.0000 C   0  0
   29.0530   -0.9520    0.0000 C   0  0
   29.0530   -0.1270    0.0000 O   0  0
   37.6260    1.5230    0.0000 C   0  0
   38.3410    1.1110    0.0000 C   0  0
   38.3410    0.2860    0.0000 C   0  0
   39.0550   -0.1270    0.0000 C   0  0
   39.0550   -0.9520    0.0000 C   0  0
   38.3410   -1.3640    0.0000 C   0  0
   37.6260   -0.9520    0.0000 C   0  0
   36.9120   -1.3640    0.0000 C   0  0
   36.1970   -0.9520    0.0000 C   0  0
   35.4830   -1.3640    0.0000 C   0  0
   34.7680   -0.9520    0.0000 C   0  0
   34.0540   -1.3640    0.0000 C   0  0
   33.3400   -0.9520    0.0000 C   0  0
   32.6250   -1.3640    0.0000 C   0  0
   32.6250   -2.1890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/14:1(9Z))

> <Source_Id>
HMDB09548

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16221

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   31.5380   -2.0920    0.0000 C   0  0
   31.5380   -1.2670    0.0000 C   0  0  1  0  0  0
   30.8240   -0.8540    0.0000 C   0  0
   30.8240   -2.5040    0.0000 O   0  0
   30.1090   -1.2670    0.0000 O   0  0
   32.2520   -0.8540    0.0000 O   0  0
   30.8240   -3.3290    0.0000 P   0  0
   31.6490   -3.3290    0.0000 O   0  0
   29.9990   -3.3290    0.0000 O   0  0
   30.8240   -4.1540    0.0000 O   0  0
   30.1090   -4.5670    0.0000 C   0  0
   30.1090   -5.3920    0.0000 C   0  0
   29.3950   -5.8040    0.0000 N   0  0
   22.9640   -3.7420    0.0000 C   0  0
   22.2500   -3.3290    0.0000 C   0  0
   21.5360   -3.7420    0.0000 C   0  0
   20.8210   -3.3290    0.0000 C   0  0
   20.1060   -3.7420    0.0000 C   0  0
   19.3920   -3.3290    0.0000 C   0  0
   19.3920   -2.5040    0.0000 C   0  0
   20.1060   -2.0920    0.0000 C   0  0
   20.1060   -1.2670    0.0000 C   0  0
   20.8210   -0.8540    0.0000 C   0  0
   21.5360   -1.2670    0.0000 C   0  0
   22.2500   -0.8540    0.0000 C   0  0
   22.9640   -1.2670    0.0000 C   0  0
   23.6790   -0.8540    0.0000 C   0  0
   24.3930   -1.2670    0.0000 C   0  0
   25.1080   -0.8540    0.0000 C   0  0
   25.8220   -1.2670    0.0000 C   0  0
   26.5370   -0.8540    0.0000 C   0  0
   27.2510   -1.2670    0.0000 C   0  0
   27.9660   -0.8540    0.0000 C   0  0
   28.6800   -1.2670    0.0000 C   0  0
   29.3950   -0.8540    0.0000 C   0  0
   29.3950   -0.0290    0.0000 O   0  0
   42.9700   -1.2670    0.0000 C   0  0
   42.2550   -0.8540    0.0000 C   0  0
   41.5410   -1.2670    0.0000 C   0  0
   40.8260   -0.8540    0.0000 C   0  0
   40.1120   -1.2670    0.0000 C   0  0
   39.3970   -0.8540    0.0000 C   0  0
   38.6830   -1.2670    0.0000 C   0  0
   37.9680   -0.8540    0.0000 C   0  0
   37.2540   -1.2670    0.0000 C   0  0
   36.5390   -0.8540    0.0000 C   0  0
   35.8250   -1.2670    0.0000 C   0  0
   35.1100   -0.8540    0.0000 C   0  0
   34.3960   -1.2670    0.0000 C   0  0
   33.6820   -0.8540    0.0000 C   0  0
   32.9670   -1.2670    0.0000 C   0  0
   32.9670   -2.0920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/15:0)

> <Source_Id>
HMDB09549

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16222

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   32.9400   -7.6760    0.0000 C   0  0
   32.9400   -8.5010    0.0000 C   0  0  1  0  0  0
   32.2250   -8.9130    0.0000 C   0  0
   33.6540   -7.2630    0.0000 O   0  0
   31.5110   -8.5010    0.0000 O   0  0
   33.6540   -8.9130    0.0000 O   0  0
   33.6540   -6.4380    0.0000 P   0  0
   32.8290   -6.4380    0.0000 O   0  0
   34.4790   -6.4380    0.0000 O   0  0
   33.6540   -5.6130    0.0000 O   0  0
   34.3690   -5.2010    0.0000 C   0  0
   34.3690   -4.3760    0.0000 C   0  0
   35.0830   -3.9630    0.0000 N   0  0
   25.7950  -13.4510    0.0000 C   0  0
   25.7950  -12.6260    0.0000 C   0  0
   25.0800  -12.2130    0.0000 C   0  0
   25.0800  -11.3880    0.0000 C   0  0
   24.3660  -10.9760    0.0000 C   0  0
   23.6520  -11.3880    0.0000 C   0  0
   22.9370  -10.9760    0.0000 C   0  0
   22.9370  -10.1510    0.0000 C   0  0
   22.2230   -9.7380    0.0000 C   0  0
   22.2230   -8.9130    0.0000 C   0  0
   22.9370   -8.5010    0.0000 C   0  0
   23.6520   -8.9130    0.0000 C   0  0
   24.3660   -8.5010    0.0000 C   0  0
   25.0800   -8.9130    0.0000 C   0  0
   25.7950   -8.5010    0.0000 C   0  0
   26.5100   -8.9130    0.0000 C   0  0
   27.2240   -8.5010    0.0000 C   0  0
   27.9380   -8.9130    0.0000 C   0  0
   28.6530   -8.5010    0.0000 C   0  0
   29.3670   -8.9130    0.0000 C   0  0
   30.0820   -8.5010    0.0000 C   0  0
   30.7960   -8.9130    0.0000 C   0  0
   30.7960   -9.7380    0.0000 O   0  0
   45.0860   -8.9130    0.0000 C   0  0
   44.3710   -8.5010    0.0000 C   0  0
   43.6570   -8.9130    0.0000 C   0  0
   42.9420   -8.5010    0.0000 C   0  0
   42.2280   -8.9130    0.0000 C   0  0
   41.5130   -8.5010    0.0000 C   0  0
   40.7990   -8.9130    0.0000 C   0  0
   40.0840   -8.5010    0.0000 C   0  0
   39.3700   -8.9130    0.0000 C   0  0
   38.6560   -8.5010    0.0000 C   0  0
   37.9410   -8.9130    0.0000 C   0  0
   37.2260   -8.5010    0.0000 C   0  0
   36.5120   -8.9130    0.0000 C   0  0
   35.7980   -8.5010    0.0000 C   0  0
   35.0830   -8.9130    0.0000 C   0  0
   34.3690   -8.5010    0.0000 C   0  0
   34.3690   -7.6760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/16:0)

> <Source_Id>
HMDB09550

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16223

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.1480   -1.9260    0.0000 C   0  0
   31.1480   -1.1010    0.0000 C   0  0  1  0  0  0
   30.4340   -0.6890    0.0000 C   0  0
   30.4340   -2.3390    0.0000 O   0  0
   29.7190   -1.1010    0.0000 O   0  0
   31.8630   -0.6890    0.0000 O   0  0
   30.4340   -3.1640    0.0000 P   0  0
   31.2590   -3.1640    0.0000 O   0  0
   29.6090   -3.1640    0.0000 O   0  0
   30.4340   -3.9890    0.0000 O   0  0
   29.7190   -4.4010    0.0000 C   0  0
   29.7190   -5.2260    0.0000 C   0  0
   29.0050   -5.6390    0.0000 N   0  0
   22.5740   -3.5760    0.0000 C   0  0
   21.8600   -3.1640    0.0000 C   0  0
   21.1460   -3.5760    0.0000 C   0  0
   20.4310   -3.1640    0.0000 C   0  0
   19.7170   -3.5760    0.0000 C   0  0
   19.0020   -3.1640    0.0000 C   0  0
   19.0020   -2.3390    0.0000 C   0  0
   19.7170   -1.9260    0.0000 C   0  0
   19.7170   -1.1010    0.0000 C   0  0
   20.4310   -0.6890    0.0000 C   0  0
   21.1460   -1.1010    0.0000 C   0  0
   21.8600   -0.6890    0.0000 C   0  0
   22.5740   -1.1010    0.0000 C   0  0
   23.2890   -0.6890    0.0000 C   0  0
   24.0030   -1.1010    0.0000 C   0  0
   24.7180   -0.6890    0.0000 C   0  0
   25.4320   -1.1010    0.0000 C   0  0
   26.1470   -0.6890    0.0000 C   0  0
   26.8610   -1.1010    0.0000 C   0  0
   27.5760   -0.6890    0.0000 C   0  0
   28.2900   -1.1010    0.0000 C   0  0
   29.0050   -0.6890    0.0000 C   0  0
   29.0050    0.1360    0.0000 O   0  0
   36.8640    3.0240    0.0000 C   0  0
   37.5780    2.6110    0.0000 C   0  0
   37.5780    1.7860    0.0000 C   0  0
   38.2930    1.3740    0.0000 C   0  0
   38.2930    0.5490    0.0000 C   0  0
   39.0070    0.1360    0.0000 C   0  0
   39.0070   -0.6890    0.0000 C   0  0
   38.2930   -1.1010    0.0000 C   0  0
   37.5780   -0.6890    0.0000 C   0  0
   36.8640   -1.1010    0.0000 C   0  0
   36.1490   -0.6890    0.0000 C   0  0
   35.4350   -1.1010    0.0000 C   0  0
   34.7200   -0.6890    0.0000 C   0  0
   34.0060   -1.1010    0.0000 C   0  0
   33.2920   -0.6890    0.0000 C   0  0
   32.5770   -1.1010    0.0000 C   0  0
   32.5770   -1.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/16:1(9Z))

> <Source_Id>
HMDB09551

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16224

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.1080   -7.9560    0.0000 C   0  0
   33.1080   -8.7810    0.0000 C   0  0  1  0  0  0
   32.3930   -9.1940    0.0000 C   0  0
   33.8220   -7.5440    0.0000 O   0  0
   31.6790   -8.7810    0.0000 O   0  0
   33.8220   -9.1940    0.0000 O   0  0
   33.8220   -6.7190    0.0000 P   0  0
   32.9970   -6.7190    0.0000 O   0  0
   34.6470   -6.7190    0.0000 O   0  0
   33.8220   -5.8940    0.0000 O   0  0
   34.5370   -5.4810    0.0000 C   0  0
   34.5370   -4.6560    0.0000 C   0  0
   35.2510   -4.2440    0.0000 N   0  0
   25.9630  -13.7310    0.0000 C   0  0
   25.9630  -12.9060    0.0000 C   0  0
   25.2480  -12.4940    0.0000 C   0  0
   25.2480  -11.6690    0.0000 C   0  0
   24.5340  -11.2560    0.0000 C   0  0
   23.8200  -11.6690    0.0000 C   0  0
   23.1050  -11.2560    0.0000 C   0  0
   23.1050  -10.4310    0.0000 C   0  0
   22.3910  -10.0190    0.0000 C   0  0
   22.3910   -9.1940    0.0000 C   0  0
   23.1050   -8.7810    0.0000 C   0  0
   23.8200   -9.1940    0.0000 C   0  0
   24.5340   -8.7810    0.0000 C   0  0
   25.2480   -9.1940    0.0000 C   0  0
   25.9630   -8.7810    0.0000 C   0  0
   26.6770   -9.1940    0.0000 C   0  0
   27.3920   -8.7810    0.0000 C   0  0
   28.1060   -9.1940    0.0000 C   0  0
   28.8210   -8.7810    0.0000 C   0  0
   29.5350   -9.1940    0.0000 C   0  0
   30.2500   -8.7810    0.0000 C   0  0
   30.9640   -9.1940    0.0000 C   0  0
   30.9640  -10.0190    0.0000 O   0  0
   46.6830   -9.1940    0.0000 C   0  0
   45.9680   -8.7810    0.0000 C   0  0
   45.2540   -9.1940    0.0000 C   0  0
   44.5390   -8.7810    0.0000 C   0  0
   43.8250   -9.1940    0.0000 C   0  0
   43.1100   -8.7810    0.0000 C   0  0
   42.3960   -9.1940    0.0000 C   0  0
   41.6810   -8.7810    0.0000 C   0  0
   40.9670   -9.1940    0.0000 C   0  0
   40.2520   -8.7810    0.0000 C   0  0
   39.5380   -9.1940    0.0000 C   0  0
   38.8230   -8.7810    0.0000 C   0  0
   38.1090   -9.1940    0.0000 C   0  0
   37.3940   -8.7810    0.0000 C   0  0
   36.6800   -9.1940    0.0000 C   0  0
   35.9660   -8.7810    0.0000 C   0  0
   35.2510   -9.1940    0.0000 C   0  0
   34.5370   -8.7810    0.0000 C   0  0
   34.5370   -7.9560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:0)

> <Source_Id>
HMDB09552

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16225

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.3400   -1.6700    0.0000 C   0  0
   31.3400   -0.8440    0.0000 C   0  0  1  0  0  0
   30.6250   -0.4320    0.0000 C   0  0
   30.6250   -2.0820    0.0000 O   0  0
   29.9110   -0.8440    0.0000 O   0  0
   32.0540   -0.4320    0.0000 O   0  0
   30.6250   -2.9070    0.0000 P   0  0
   31.4500   -2.9070    0.0000 O   0  0
   29.8000   -2.9070    0.0000 O   0  0
   30.6250   -3.7320    0.0000 O   0  0
   29.9110   -4.1440    0.0000 C   0  0
   29.9110   -4.9700    0.0000 C   0  0
   29.1960   -5.3820    0.0000 N   0  0
   22.7660   -3.3200    0.0000 C   0  0
   22.0520   -2.9070    0.0000 C   0  0
   21.3370   -3.3200    0.0000 C   0  0
   20.6230   -2.9070    0.0000 C   0  0
   19.9080   -3.3200    0.0000 C   0  0
   19.1940   -2.9070    0.0000 C   0  0
   19.1940   -2.0820    0.0000 C   0  0
   19.9080   -1.6700    0.0000 C   0  0
   19.9080   -0.8440    0.0000 C   0  0
   20.6230   -0.4320    0.0000 C   0  0
   21.3370   -0.8440    0.0000 C   0  0
   22.0520   -0.4320    0.0000 C   0  0
   22.7660   -0.8440    0.0000 C   0  0
   23.4810   -0.4320    0.0000 C   0  0
   24.1950   -0.8440    0.0000 C   0  0
   24.9100   -0.4320    0.0000 C   0  0
   25.6240   -0.8440    0.0000 C   0  0
   26.3380   -0.4320    0.0000 C   0  0
   27.0530   -0.8440    0.0000 C   0  0
   27.7670   -0.4320    0.0000 C   0  0
   28.4820   -0.8440    0.0000 C   0  0
   29.1960   -0.4320    0.0000 C   0  0
   29.1960    0.3930    0.0000 O   0  0
   38.4840    3.2800    0.0000 C   0  0
   39.1990    2.8680    0.0000 C   0  0
   39.1990    2.0430    0.0000 C   0  0
   39.9140    1.6300    0.0000 C   0  0
   39.9140    0.8060    0.0000 C   0  0
   40.6280    0.3930    0.0000 C   0  0
   40.6280   -0.4320    0.0000 C   0  0
   39.9140   -0.8440    0.0000 C   0  0
   39.1990   -0.4320    0.0000 C   0  0
   38.4840   -0.8440    0.0000 C   0  0
   37.7700   -0.4320    0.0000 C   0  0
   37.0560   -0.8440    0.0000 C   0  0
   36.3410   -0.4320    0.0000 C   0  0
   35.6270   -0.8440    0.0000 C   0  0
   34.9120   -0.4320    0.0000 C   0  0
   34.1980   -0.8440    0.0000 C   0  0
   33.4830   -0.4320    0.0000 C   0  0
   32.7690   -0.8440    0.0000 C   0  0
   32.7690   -1.6700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:1(11Z))

> <Source_Id>
HMDB09553

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16226

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.0080   -1.6570    0.0000 C   0  0
   31.0080   -0.8320    0.0000 C   0  0  1  0  0  0
   30.2940   -0.4190    0.0000 C   0  0
   30.2940   -2.0690    0.0000 O   0  0
   29.5790   -0.8320    0.0000 O   0  0
   31.7230   -0.4190    0.0000 O   0  0
   30.2940   -2.8940    0.0000 P   0  0
   31.1190   -2.8940    0.0000 O   0  0
   29.4690   -2.8940    0.0000 O   0  0
   30.2940   -3.7190    0.0000 O   0  0
   29.5790   -4.1320    0.0000 C   0  0
   29.5790   -4.9570    0.0000 C   0  0
   28.8650   -5.3690    0.0000 N   0  0
   22.4350   -3.3070    0.0000 C   0  0
   21.7200   -2.8940    0.0000 C   0  0
   21.0060   -3.3070    0.0000 C   0  0
   20.2910   -2.8940    0.0000 C   0  0
   19.5770   -3.3070    0.0000 C   0  0
   18.8620   -2.8940    0.0000 C   0  0
   18.8620   -2.0690    0.0000 C   0  0
   19.5770   -1.6570    0.0000 C   0  0
   19.5770   -0.8320    0.0000 C   0  0
   20.2910   -0.4190    0.0000 C   0  0
   21.0060   -0.8320    0.0000 C   0  0
   21.7200   -0.4190    0.0000 C   0  0
   22.4350   -0.8320    0.0000 C   0  0
   23.1490   -0.4190    0.0000 C   0  0
   23.8640   -0.8320    0.0000 C   0  0
   24.5780   -0.4190    0.0000 C   0  0
   25.2930   -0.8320    0.0000 C   0  0
   26.0070   -0.4190    0.0000 C   0  0
   26.7220   -0.8320    0.0000 C   0  0
   27.4360   -0.4190    0.0000 C   0  0
   28.1500   -0.8320    0.0000 C   0  0
   28.8650   -0.4190    0.0000 C   0  0
   28.8650    0.4060    0.0000 O   0  0
   36.0100    4.5310    0.0000 C   0  0
   36.7240    4.1180    0.0000 C   0  0
   36.7240    3.2930    0.0000 C   0  0
   37.4390    2.8810    0.0000 C   0  0
   37.4390    2.0560    0.0000 C   0  0
   38.1530    1.6430    0.0000 C   0  0
   38.1530    0.8180    0.0000 C   0  0
   38.8680    0.4060    0.0000 C   0  0
   38.8680   -0.4190    0.0000 C   0  0
   38.1530   -0.8320    0.0000 C   0  0
   37.4390   -0.4190    0.0000 C   0  0
   36.7240   -0.8320    0.0000 C   0  0
   36.0100   -0.4190    0.0000 C   0  0
   35.2950   -0.8320    0.0000 C   0  0
   34.5810   -0.4190    0.0000 C   0  0
   33.8660   -0.8320    0.0000 C   0  0
   33.1520   -0.4190    0.0000 C   0  0
   32.4370   -0.8320    0.0000 C   0  0
   32.4370   -1.6570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:1(9Z))

> <Source_Id>
HMDB09554

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16227

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.1630   -1.7210    0.0000 C   0  0
   31.1630   -0.8960    0.0000 C   0  0  1  0  0  0
   30.4480   -0.4830    0.0000 C   0  0
   30.4480   -2.1330    0.0000 O   0  0
   29.7340   -0.8960    0.0000 O   0  0
   31.8780   -0.4830    0.0000 O   0  0
   30.4480   -2.9580    0.0000 P   0  0
   31.2740   -2.9580    0.0000 O   0  0
   29.6240   -2.9580    0.0000 O   0  0
   30.4480   -3.7830    0.0000 O   0  0
   29.7340   -4.1960    0.0000 C   0  0
   29.7340   -5.0210    0.0000 C   0  0
   29.0200   -5.4330    0.0000 N   0  0
   22.5890   -3.3710    0.0000 C   0  0
   21.8750   -2.9580    0.0000 C   0  0
   21.1600   -3.3710    0.0000 C   0  0
   20.4460   -2.9580    0.0000 C   0  0
   19.7320   -3.3710    0.0000 C   0  0
   19.0170   -2.9580    0.0000 C   0  0
   19.0170   -2.1330    0.0000 C   0  0
   19.7320   -1.7210    0.0000 C   0  0
   19.7320   -0.8960    0.0000 C   0  0
   20.4460   -0.4830    0.0000 C   0  0
   21.1600   -0.8960    0.0000 C   0  0
   21.8750   -0.4830    0.0000 C   0  0
   22.5890   -0.8960    0.0000 C   0  0
   23.3040   -0.4830    0.0000 C   0  0
   24.0180   -0.8960    0.0000 C   0  0
   24.7330   -0.4830    0.0000 C   0  0
   25.4470   -0.8960    0.0000 C   0  0
   26.1620   -0.4830    0.0000 C   0  0
   26.8760   -0.8960    0.0000 C   0  0
   27.5910   -0.4830    0.0000 C   0  0
   28.3050   -0.8960    0.0000 C   0  0
   29.0200   -0.4830    0.0000 C   0  0
   29.0200    0.3420    0.0000 O   0  0
   36.1640    1.9920    0.0000 C   0  0
   36.8790    1.5790    0.0000 C   0  0
   37.5930    1.9920    0.0000 C   0  0
   38.3080    1.5790    0.0000 C   0  0
   39.0220    1.9920    0.0000 C   0  0
   39.7370    1.5790    0.0000 C   0  0
   39.7370    0.7540    0.0000 C   0  0
   39.0220    0.3420    0.0000 C   0  0
   39.0220   -0.4830    0.0000 C   0  0
   38.3080   -0.8960    0.0000 C   0  0
   37.5930   -0.4830    0.0000 C   0  0
   36.8790   -0.8960    0.0000 C   0  0
   36.1640   -0.4830    0.0000 C   0  0
   35.4500   -0.8960    0.0000 C   0  0
   34.7350   -0.4830    0.0000 C   0  0
   34.0210   -0.8960    0.0000 C   0  0
   33.3060   -0.4830    0.0000 C   0  0
   32.5920   -0.8960    0.0000 C   0  0
   32.5920   -1.7210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09555

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16228

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   32.4670   -7.0430    0.0000 C   0  0
   32.4670   -7.8680    0.0000 C   0  0  1  0  0  0
   31.7520   -8.2810    0.0000 C   0  0
   33.1810   -6.6310    0.0000 O   0  0
   31.0380   -7.8680    0.0000 O   0  0
   33.1810   -8.2810    0.0000 O   0  0
   33.1810   -5.8060    0.0000 P   0  0
   32.3560   -5.8060    0.0000 O   0  0
   34.0060   -5.8060    0.0000 O   0  0
   33.1810   -4.9810    0.0000 O   0  0
   33.8960   -4.5680    0.0000 C   0  0
   33.8960   -3.7430    0.0000 C   0  0
   34.6100   -3.3310    0.0000 N   0  0
   25.3220  -12.8180    0.0000 C   0  0
   25.3220  -11.9930    0.0000 C   0  0
   24.6080  -11.5810    0.0000 C   0  0
   24.6080  -10.7560    0.0000 C   0  0
   23.8930  -10.3430    0.0000 C   0  0
   23.1790  -10.7560    0.0000 C   0  0
   22.4640  -10.3430    0.0000 C   0  0
   22.4640   -9.5180    0.0000 C   0  0
   21.7500   -9.1060    0.0000 C   0  0
   21.7500   -8.2810    0.0000 C   0  0
   22.4640   -7.8680    0.0000 C   0  0
   23.1790   -8.2810    0.0000 C   0  0
   23.8930   -7.8680    0.0000 C   0  0
   24.6080   -8.2810    0.0000 C   0  0
   25.3220   -7.8680    0.0000 C   0  0
   26.0360   -8.2810    0.0000 C   0  0
   26.7510   -7.8680    0.0000 C   0  0
   27.4660   -8.2810    0.0000 C   0  0
   28.1800   -7.8680    0.0000 C   0  0
   28.8940   -8.2810    0.0000 C   0  0
   29.6090   -7.8680    0.0000 C   0  0
   30.3230   -8.2810    0.0000 C   0  0
   30.3230   -9.1060    0.0000 O   0  0
   35.3250   -7.0430    0.0000 C   0  0
   36.0390   -6.6310    0.0000 C   0  0
   36.0390   -5.8060    0.0000 C   0  0
   36.7540   -5.3930    0.0000 C   0  0
   36.7540   -4.5680    0.0000 C   0  0
   37.4680   -4.1560    0.0000 C   0  0
   38.1820   -4.5680    0.0000 C   0  0
   38.1820   -5.3930    0.0000 C   0  0
   38.8970   -5.8060    0.0000 C   0  0
   38.8970   -6.6310    0.0000 C   0  0
   38.1820   -7.0430    0.0000 C   0  0
   38.1820   -7.8680    0.0000 C   0  0
   37.4680   -8.2810    0.0000 C   0  0
   36.7540   -7.8680    0.0000 C   0  0
   36.0390   -8.2810    0.0000 C   0  0
   35.3250   -7.8680    0.0000 C   0  0
   34.6100   -8.2810    0.0000 C   0  0
   33.8960   -7.8680    0.0000 C   0  0
   33.8960   -7.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09556

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16229

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   31.1630   -1.6260    0.0000 C   0  0
   31.1630   -0.8010    0.0000 C   0  0  1  0  0  0
   30.4480   -0.3880    0.0000 C   0  0
   30.4480   -2.0380    0.0000 O   0  0
   29.7340   -0.8010    0.0000 O   0  0
   31.8780   -0.3880    0.0000 O   0  0
   30.4480   -2.8630    0.0000 P   0  0
   31.2740   -2.8630    0.0000 O   0  0
   29.6240   -2.8630    0.0000 O   0  0
   30.4480   -3.6880    0.0000 O   0  0
   29.7340   -4.1010    0.0000 C   0  0
   29.7340   -4.9260    0.0000 C   0  0
   29.0200   -5.3380    0.0000 N   0  0
   22.5890   -3.2760    0.0000 C   0  0
   21.8750   -2.8630    0.0000 C   0  0
   21.1600   -3.2760    0.0000 C   0  0
   20.4460   -2.8630    0.0000 C   0  0
   19.7320   -3.2760    0.0000 C   0  0
   19.0170   -2.8630    0.0000 C   0  0
   19.0170   -2.0380    0.0000 C   0  0
   19.7320   -1.6260    0.0000 C   0  0
   19.7320   -0.8010    0.0000 C   0  0
   20.4460   -0.3880    0.0000 C   0  0
   21.1600   -0.8010    0.0000 C   0  0
   21.8750   -0.3880    0.0000 C   0  0
   22.5890   -0.8010    0.0000 C   0  0
   23.3040   -0.3880    0.0000 C   0  0
   24.0180   -0.8010    0.0000 C   0  0
   24.7330   -0.3880    0.0000 C   0  0
   25.4470   -0.8010    0.0000 C   0  0
   26.1620   -0.3880    0.0000 C   0  0
   26.8760   -0.8010    0.0000 C   0  0
   27.5910   -0.3880    0.0000 C   0  0
   28.3050   -0.8010    0.0000 C   0  0
   29.0200   -0.3880    0.0000 C   0  0
   29.0200    0.4370    0.0000 O   0  0
   36.8790    3.3240    0.0000 C   0  0
   37.5930    2.9120    0.0000 C   0  0
   38.3080    3.3240    0.0000 C   0  0
   39.0220    2.9120    0.0000 C   0  0
   39.0220    2.0870    0.0000 C   0  0
   39.7370    1.6740    0.0000 C   0  0
   39.7370    0.8490    0.0000 C   0  0
   39.0220    0.4370    0.0000 C   0  0
   39.0220   -0.3880    0.0000 C   0  0
   38.3080   -0.8010    0.0000 C   0  0
   37.5930   -0.3880    0.0000 C   0  0
   36.8790   -0.8010    0.0000 C   0  0
   36.1640   -0.3880    0.0000 C   0  0
   35.4500   -0.8010    0.0000 C   0  0
   34.7350   -0.3880    0.0000 C   0  0
   34.0210   -0.8010    0.0000 C   0  0
   33.3060   -0.3880    0.0000 C   0  0
   32.5920   -0.8010    0.0000 C   0  0
   32.5920   -1.6260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09557

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16230

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   32.4670   -6.9340    0.0000 C   0  0
   32.4670   -7.7590    0.0000 C   0  0  1  0  0  0
   31.7520   -8.1710    0.0000 C   0  0
   33.1810   -6.5210    0.0000 O   0  0
   31.0380   -7.7590    0.0000 O   0  0
   33.1810   -8.1710    0.0000 O   0  0
   33.1810   -5.6960    0.0000 P   0  0
   32.3560   -5.6960    0.0000 O   0  0
   34.0060   -5.6960    0.0000 O   0  0
   33.1810   -4.8710    0.0000 O   0  0
   33.8960   -4.4590    0.0000 C   0  0
   33.8960   -3.6340    0.0000 C   0  0
   34.6100   -3.2210    0.0000 N   0  0
   25.3220  -12.7090    0.0000 C   0  0
   25.3220  -11.8840    0.0000 C   0  0
   24.6080  -11.4710    0.0000 C   0  0
   24.6080  -10.6460    0.0000 C   0  0
   23.8930  -10.2340    0.0000 C   0  0
   23.1790  -10.6460    0.0000 C   0  0
   22.4640  -10.2340    0.0000 C   0  0
   22.4640   -9.4090    0.0000 C   0  0
   21.7500   -8.9960    0.0000 C   0  0
   21.7500   -8.1710    0.0000 C   0  0
   22.4640   -7.7590    0.0000 C   0  0
   23.1790   -8.1710    0.0000 C   0  0
   23.8930   -7.7590    0.0000 C   0  0
   24.6080   -8.1710    0.0000 C   0  0
   25.3220   -7.7590    0.0000 C   0  0
   26.0360   -8.1710    0.0000 C   0  0
   26.7510   -7.7590    0.0000 C   0  0
   27.4660   -8.1710    0.0000 C   0  0
   28.1800   -7.7590    0.0000 C   0  0
   28.8940   -8.1710    0.0000 C   0  0
   29.6090   -7.7590    0.0000 C   0  0
   30.3230   -8.1710    0.0000 C   0  0
   30.3230   -8.9960    0.0000 O   0  0
   34.6100   -5.6960    0.0000 C   0  0
   35.3250   -5.2840    0.0000 C   0  0
   35.3250   -4.4590    0.0000 C   0  0
   36.0390   -4.0460    0.0000 C   0  0
   36.7540   -4.4590    0.0000 C   0  0
   37.4680   -4.0460    0.0000 C   0  0
   38.1820   -4.4590    0.0000 C   0  0
   38.1820   -5.2840    0.0000 C   0  0
   38.8970   -5.6960    0.0000 C   0  0
   38.8970   -6.5210    0.0000 C   0  0
   38.1820   -6.9340    0.0000 C   0  0
   38.1820   -7.7590    0.0000 C   0  0
   37.4680   -8.1710    0.0000 C   0  0
   36.7540   -7.7590    0.0000 C   0  0
   36.0390   -8.1710    0.0000 C   0  0
   35.3250   -7.7590    0.0000 C   0  0
   34.6100   -8.1710    0.0000 C   0  0
   33.8960   -7.7590    0.0000 C   0  0
   33.8960   -6.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09558

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16231

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.2570   -8.2420    0.0000 C   0  0
   33.2570   -9.0670    0.0000 C   0  0  1  0  0  0
   32.5430   -9.4800    0.0000 C   0  0
   33.9720   -7.8300    0.0000 O   0  0
   31.8280   -9.0670    0.0000 O   0  0
   33.9720   -9.4800    0.0000 O   0  0
   33.9720   -7.0050    0.0000 P   0  0
   33.1470   -7.0050    0.0000 O   0  0
   34.7970   -7.0050    0.0000 O   0  0
   33.9720   -6.1800    0.0000 O   0  0
   34.6860   -5.7670    0.0000 C   0  0
   34.6860   -4.9420    0.0000 C   0  0
   35.4010   -4.5300    0.0000 N   0  0
   26.1130  -14.0170    0.0000 C   0  0
   26.1130  -13.1920    0.0000 C   0  0
   25.3980  -12.7800    0.0000 C   0  0
   25.3980  -11.9550    0.0000 C   0  0
   24.6840  -11.5420    0.0000 C   0  0
   23.9690  -11.9550    0.0000 C   0  0
   23.2550  -11.5420    0.0000 C   0  0
   23.2550  -10.7170    0.0000 C   0  0
   22.5400  -10.3050    0.0000 C   0  0
   22.5400   -9.4800    0.0000 C   0  0
   23.2550   -9.0670    0.0000 C   0  0
   23.9690   -9.4800    0.0000 C   0  0
   24.6840   -9.0670    0.0000 C   0  0
   25.3980   -9.4800    0.0000 C   0  0
   26.1130   -9.0670    0.0000 C   0  0
   26.8270   -9.4800    0.0000 C   0  0
   27.5420   -9.0670    0.0000 C   0  0
   28.2560   -9.4800    0.0000 C   0  0
   28.9710   -9.0670    0.0000 C   0  0
   29.6850   -9.4800    0.0000 C   0  0
   30.4000   -9.0670    0.0000 C   0  0
   31.1140   -9.4800    0.0000 C   0  0
   31.1140  -10.3050    0.0000 O   0  0
   48.2610   -9.4800    0.0000 C   0  0
   47.5470   -9.0670    0.0000 C   0  0
   46.8320   -9.4800    0.0000 C   0  0
   46.1180   -9.0670    0.0000 C   0  0
   45.4030   -9.4800    0.0000 C   0  0
   44.6890   -9.0670    0.0000 C   0  0
   43.9740   -9.4800    0.0000 C   0  0
   43.2600   -9.0670    0.0000 C   0  0
   42.5460   -9.4800    0.0000 C   0  0
   41.8310   -9.0670    0.0000 C   0  0
   41.1170   -9.4800    0.0000 C   0  0
   40.4020   -9.0670    0.0000 C   0  0
   39.6880   -9.4800    0.0000 C   0  0
   38.9730   -9.0670    0.0000 C   0  0
   38.2590   -9.4800    0.0000 C   0  0
   37.5440   -9.0670    0.0000 C   0  0
   36.8300   -9.4800    0.0000 C   0  0
   36.1150   -9.0670    0.0000 C   0  0
   35.4010   -9.4800    0.0000 C   0  0
   34.6860   -9.0670    0.0000 C   0  0
   34.6860   -8.2420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/20:0)

> <Source_Id>
HMDB09559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16232

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   31.1920   -1.3940    0.0000 C   0  0
   31.1920   -0.5680    0.0000 C   0  0  1  0  0  0
   30.4770   -0.1560    0.0000 C   0  0
   30.4770   -1.8060    0.0000 O   0  0
   29.7630   -0.5680    0.0000 O   0  0
   31.9060   -0.1560    0.0000 O   0  0
   30.4770   -2.6310    0.0000 P   0  0
   31.3020   -2.6310    0.0000 O   0  0
   29.6520   -2.6310    0.0000 O   0  0
   30.4770   -3.4560    0.0000 O   0  0
   29.7630   -3.8680    0.0000 C   0  0
   29.7630   -4.6940    0.0000 C   0  0
   29.0480   -5.1060    0.0000 N   0  0
   22.6180   -3.0440    0.0000 C   0  0
   21.9040   -2.6310    0.0000 C   0  0
   21.1890   -3.0440    0.0000 C   0  0
   20.4740   -2.6310    0.0000 C   0  0
   19.7600   -3.0440    0.0000 C   0  0
   19.0460   -2.6310    0.0000 C   0  0
   19.0460   -1.8060    0.0000 C   0  0
   19.7600   -1.3940    0.0000 C   0  0
   19.7600   -0.5680    0.0000 C   0  0
   20.4740   -0.1560    0.0000 C   0  0
   21.1890   -0.5680    0.0000 C   0  0
   21.9040   -0.1560    0.0000 C   0  0
   22.6180   -0.5680    0.0000 C   0  0
   23.3320   -0.1560    0.0000 C   0  0
   24.0470   -0.5680    0.0000 C   0  0
   24.7610   -0.1560    0.0000 C   0  0
   25.4760   -0.5680    0.0000 C   0  0
   26.1900   -0.1560    0.0000 C   0  0
   26.9050   -0.5680    0.0000 C   0  0
   27.6190   -0.1560    0.0000 C   0  0
   28.3340   -0.5680    0.0000 C   0  0
   29.0480   -0.1560    0.0000 C   0  0
   29.0480    0.6690    0.0000 O   0  0
   37.6220    4.7940    0.0000 C   0  0
   38.3360    4.3820    0.0000 C   0  0
   38.3360    3.5560    0.0000 C   0  0
   39.0510    3.1440    0.0000 C   0  0
   39.0510    2.3190    0.0000 C   0  0
   39.7650    1.9060    0.0000 C   0  0
   39.7650    1.0820    0.0000 C   0  0
   40.4800    0.6690    0.0000 C   0  0
   40.4800   -0.1560    0.0000 C   0  0
   39.7650   -0.5680    0.0000 C   0  0
   39.0510   -0.1560    0.0000 C   0  0
   38.3360   -0.5680    0.0000 C   0  0
   37.6220   -0.1560    0.0000 C   0  0
   36.9070   -0.5680    0.0000 C   0  0
   36.1930   -0.1560    0.0000 C   0  0
   35.4780   -0.5680    0.0000 C   0  0
   34.7640   -0.1560    0.0000 C   0  0
   34.0500   -0.5680    0.0000 C   0  0
   33.3350   -0.1560    0.0000 C   0  0
   32.6210   -0.5680    0.0000 C   0  0
   32.6210   -1.3940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/20:1(11Z))

> <Source_Id>
HMDB09560

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16233

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   31.3410   -1.4550    0.0000 C   0  0
   31.3410   -0.6300    0.0000 C   0  0  1  0  0  0
   30.6260   -0.2180    0.0000 C   0  0
   30.6260   -1.8680    0.0000 O   0  0
   29.9120   -0.6300    0.0000 O   0  0
   32.0550   -0.2180    0.0000 O   0  0
   30.6260   -2.6930    0.0000 P   0  0
   31.4520   -2.6930    0.0000 O   0  0
   29.8020   -2.6930    0.0000 O   0  0
   30.6260   -3.5180    0.0000 O   0  0
   29.9120   -3.9300    0.0000 C   0  0
   29.9120   -4.7550    0.0000 C   0  0
   29.1980   -5.1680    0.0000 N   0  0
   22.7670   -3.1050    0.0000 C   0  0
   22.0530   -2.6930    0.0000 C   0  0
   21.3380   -3.1050    0.0000 C   0  0
   20.6240   -2.6930    0.0000 C   0  0
   19.9090   -3.1050    0.0000 C   0  0
   19.1950   -2.6930    0.0000 C   0  0
   19.1950   -1.8680    0.0000 C   0  0
   19.9090   -1.4550    0.0000 C   0  0
   19.9090   -0.6300    0.0000 C   0  0
   20.6240   -0.2180    0.0000 C   0  0
   21.3380   -0.6300    0.0000 C   0  0
   22.0530   -0.2180    0.0000 C   0  0
   22.7670   -0.6300    0.0000 C   0  0
   23.4820   -0.2180    0.0000 C   0  0
   24.1960   -0.6300    0.0000 C   0  0
   24.9110   -0.2180    0.0000 C   0  0
   25.6250   -0.6300    0.0000 C   0  0
   26.3400   -0.2180    0.0000 C   0  0
   27.0540   -0.6300    0.0000 C   0  0
   27.7690   -0.2180    0.0000 C   0  0
   28.4830   -0.6300    0.0000 C   0  0
   29.1980   -0.2180    0.0000 C   0  0
   29.1980    0.6070    0.0000 O   0  0
   37.7710    2.2570    0.0000 C   0  0
   38.4860    1.8450    0.0000 C   0  0
   39.2000    2.2570    0.0000 C   0  0
   39.9150    1.8450    0.0000 C   0  0
   40.6290    2.2570    0.0000 C   0  0
   41.3440    1.8450    0.0000 C   0  0
   41.3440    1.0200    0.0000 C   0  0
   40.6290    0.6070    0.0000 C   0  0
   40.6290   -0.2180    0.0000 C   0  0
   39.9150   -0.6300    0.0000 C   0  0
   39.2000   -0.2180    0.0000 C   0  0
   38.4860   -0.6300    0.0000 C   0  0
   37.7710   -0.2180    0.0000 C   0  0
   37.0570   -0.6300    0.0000 C   0  0
   36.3420   -0.2180    0.0000 C   0  0
   35.6280   -0.6300    0.0000 C   0  0
   34.9130   -0.2180    0.0000 C   0  0
   34.1990   -0.6300    0.0000 C   0  0
   33.4840   -0.2180    0.0000 C   0  0
   32.7700   -0.6300    0.0000 C   0  0
   32.7700   -1.4550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09561

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16234

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.8900   -6.3310    0.0000 C   0  0
   17.1530   -6.7020    0.0000 C   0  0  1  0  0  0
   16.4640   -6.2490    0.0000 C   0  0
   18.5800   -6.7840    0.0000 O   0  0
   15.7270   -6.6190    0.0000 O   0  0
   17.1060   -7.5250    0.0000 O   0  0
   19.3170   -6.4140    0.0000 P   0  0
   19.6880   -7.1510    0.0000 O   0  0
   18.9460   -5.6760    0.0000 O   0  0
   20.0540   -6.0430    0.0000 O   0  0
   20.7430   -6.4960    0.0000 C   0  0
   21.4800   -6.1250    0.0000 C   0  0
   22.1700   -6.5780    0.0000 N   0  0
    8.4510   -8.6780    0.0000 C   0  0
    7.7620   -8.2260    0.0000 C   0  0
    7.0250   -8.5960    0.0000 C   0  0
    6.3350   -8.1430    0.0000 C   0  0
    5.5980   -8.5140    0.0000 C   0  0
    4.9090   -8.0610    0.0000 C   0  0
    4.9560   -7.2370    0.0000 C   0  0
    5.6930   -6.8660    0.0000 C   0  0
    5.7410   -6.0430    0.0000 C   0  0
    6.4780   -5.6720    0.0000 C   0  0
    7.1670   -6.1250    0.0000 C   0  0
    7.9040   -5.7550    0.0000 C   0  0
    8.5940   -6.2080    0.0000 C   0  0
    9.3310   -5.8370    0.0000 C   0  0
   10.0200   -6.2900    0.0000 C   0  0
   10.7580   -5.9190    0.0000 C   0  0
   11.4470   -6.3720    0.0000 C   0  0
   12.1840   -6.0020    0.0000 C   0  0
   12.8740   -6.4550    0.0000 C   0  0
   13.6110   -6.0840    0.0000 C   0  0
   14.3000   -6.5370    0.0000 C   0  0
   15.0370   -6.1660    0.0000 C   0  0
   15.0850   -5.3430    0.0000 O   0  0
   23.3110  -11.6020    0.0000 C   0  0
   22.5740  -11.9730    0.0000 C   0  0
   21.8850  -11.5200    0.0000 C   0  0
   21.1480  -11.8910    0.0000 C   0  0
   20.4580  -11.4380    0.0000 C   0  0
   19.7210  -11.8080    0.0000 C   0  0
   19.0320  -11.3550    0.0000 C   0  0
   18.2940  -11.7260    0.0000 C   0  0
   18.2470  -12.5500    0.0000 C   0  0
   17.5100  -12.9200    0.0000 C   0  0
   16.8200  -12.4670    0.0000 C   0  0
   16.0830  -12.8380    0.0000 C   0  0
   15.3940  -12.3850    0.0000 C   0  0
   15.4410  -11.5610    0.0000 C   0  0
   14.7520  -11.1080    0.0000 C   0  0
   14.7990  -10.2840    0.0000 C   0  0
   15.5360   -9.9140    0.0000 C   0  0
   15.5840   -9.0900    0.0000 C   0  0
   16.3210   -8.7200    0.0000 C   0  0
   16.3690   -7.8960    0.0000 C   0  0
   15.6790   -7.4430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09562

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16235

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   32.6390   -7.3610    0.0000 C   0  0
   32.6390   -8.1860    0.0000 C   0  0  1  0  0  0
   31.9240   -8.5980    0.0000 C   0  0
   33.3530   -6.9480    0.0000 O   0  0
   31.2100   -8.1860    0.0000 O   0  0
   33.3530   -8.5980    0.0000 O   0  0
   33.3530   -6.1230    0.0000 P   0  0
   32.5280   -6.1230    0.0000 O   0  0
   34.1780   -6.1230    0.0000 O   0  0
   33.3530   -5.2980    0.0000 O   0  0
   34.0680   -4.8860    0.0000 C   0  0
   34.0680   -4.0610    0.0000 C   0  0
   34.7820   -3.6480    0.0000 N   0  0
   25.4940  -13.1360    0.0000 C   0  0
   25.4940  -12.3110    0.0000 C   0  0
   24.7790  -11.8980    0.0000 C   0  0
   24.7790  -11.0730    0.0000 C   0  0
   24.0650  -10.6610    0.0000 C   0  0
   23.3500  -11.0730    0.0000 C   0  0
   22.6360  -10.6610    0.0000 C   0  0
   22.6360   -9.8360    0.0000 C   0  0
   21.9220   -9.4230    0.0000 C   0  0
   21.9220   -8.5980    0.0000 C   0  0
   22.6360   -8.1860    0.0000 C   0  0
   23.3500   -8.5980    0.0000 C   0  0
   24.0650   -8.1860    0.0000 C   0  0
   24.7790   -8.5980    0.0000 C   0  0
   25.4940   -8.1860    0.0000 C   0  0
   26.2080   -8.5980    0.0000 C   0  0
   26.9230   -8.1860    0.0000 C   0  0
   27.6370   -8.5980    0.0000 C   0  0
   28.3520   -8.1860    0.0000 C   0  0
   29.0660   -8.5980    0.0000 C   0  0
   29.7810   -8.1860    0.0000 C   0  0
   30.4950   -8.5980    0.0000 C   0  0
   30.4950   -9.4230    0.0000 O   0  0
   36.9260   -7.3610    0.0000 C   0  0
   37.6400   -6.9480    0.0000 C   0  0
   37.6400   -6.1230    0.0000 C   0  0
   38.3540   -5.7110    0.0000 C   0  0
   38.3540   -4.8860    0.0000 C   0  0
   39.0690   -4.4730    0.0000 C   0  0
   39.7830   -4.8860    0.0000 C   0  0
   39.7830   -5.7110    0.0000 C   0  0
   40.4980   -6.1230    0.0000 C   0  0
   40.4980   -6.9480    0.0000 C   0  0
   39.7830   -7.3610    0.0000 C   0  0
   39.7830   -8.1860    0.0000 C   0  0
   39.0690   -8.5980    0.0000 C   0  0
   38.3540   -8.1860    0.0000 C   0  0
   37.6400   -8.5980    0.0000 C   0  0
   36.9260   -8.1860    0.0000 C   0  0
   36.2110   -8.5980    0.0000 C   0  0
   35.4960   -8.1860    0.0000 C   0  0
   34.7820   -8.5980    0.0000 C   0  0
   34.0680   -8.1860    0.0000 C   0  0
   34.0680   -7.3610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09563

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16236

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.3170   -6.2080    0.0000 C   0  0
   17.5800   -6.5790    0.0000 C   0  0  1  0  0  0
   16.8900   -6.1260    0.0000 C   0  0
   19.0060   -6.6610    0.0000 O   0  0
   16.1530   -6.4960    0.0000 O   0  0
   17.5320   -7.4020    0.0000 O   0  0
   19.7440   -6.2900    0.0000 P   0  0
   20.1140   -7.0270    0.0000 O   0  0
   19.3730   -5.5530    0.0000 O   0  0
   20.4810   -5.9200    0.0000 O   0  0
   21.1700   -6.3730    0.0000 C   0  0
   21.9070   -6.0020    0.0000 C   0  0
   22.5970   -6.4550    0.0000 N   0  0
    8.8780   -8.5550    0.0000 C   0  0
    8.1880   -8.1020    0.0000 C   0  0
    7.4510   -8.4730    0.0000 C   0  0
    6.7620   -8.0200    0.0000 C   0  0
    6.0250   -8.3910    0.0000 C   0  0
    5.3350   -7.9380    0.0000 C   0  0
    5.3830   -7.1140    0.0000 C   0  0
    6.1200   -6.7430    0.0000 C   0  0
    6.1670   -5.9200    0.0000 C   0  0
    6.9040   -5.5490    0.0000 C   0  0
    7.5940   -6.0020    0.0000 C   0  0
    8.3310   -5.6310    0.0000 C   0  0
    9.0210   -6.0840    0.0000 C   0  0
    9.7580   -5.7140    0.0000 C   0  0
   10.4470   -6.1670    0.0000 C   0  0
   11.1840   -5.7960    0.0000 C   0  0
   11.8740   -6.2490    0.0000 C   0  0
   12.6110   -5.8780    0.0000 C   0  0
   13.3000   -6.3320    0.0000 C   0  0
   14.0370   -5.9610    0.0000 C   0  0
   14.7270   -6.4140    0.0000 C   0  0
   15.4640   -6.0430    0.0000 C   0  0
   15.5120   -5.2200    0.0000 O   0  0
   16.6050  -11.0670    0.0000 C   0  0
   16.6530  -10.2440    0.0000 C   0  0
   17.3900   -9.8730    0.0000 C   0  0
   18.0790  -10.3260    0.0000 C   0  0
   18.8160   -9.9560    0.0000 C   0  0
   19.5060  -10.4080    0.0000 C   0  0
   19.4580  -11.2320    0.0000 C   0  0
   18.7210  -11.6030    0.0000 C   0  0
   18.6740  -12.4260    0.0000 C   0  0
   17.9370  -12.7970    0.0000 C   0  0
   17.2470  -12.3440    0.0000 C   0  0
   16.5100  -12.7150    0.0000 C   0  0
   15.8200  -12.2620    0.0000 C   0  0
   15.8680  -11.4380    0.0000 C   0  0
   15.1790  -10.9850    0.0000 C   0  0
   15.2260  -10.1610    0.0000 C   0  0
   15.9630   -9.7910    0.0000 C   0  0
   16.0110   -8.9670    0.0000 C   0  0
   16.7480   -8.5960    0.0000 C   0  0
   16.7950   -7.7730    0.0000 C   0  0
   16.1060   -7.3200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09564

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16237

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   33.3910   -8.5330    0.0000 C   0  0
   33.3910   -9.3580    0.0000 C   0  0  1  0  0  0
   32.6760   -9.7710    0.0000 C   0  0
   34.1050   -8.1210    0.0000 O   0  0
   31.9620   -9.3580    0.0000 O   0  0
   34.1050   -9.7710    0.0000 O   0  0
   34.1050   -7.2960    0.0000 P   0  0
   33.2800   -7.2960    0.0000 O   0  0
   34.9300   -7.2960    0.0000 O   0  0
   34.1050   -6.4710    0.0000 O   0  0
   34.8200   -6.0580    0.0000 C   0  0
   34.8200   -5.2330    0.0000 C   0  0
   35.5340   -4.8210    0.0000 N   0  0
   26.2460  -14.3080    0.0000 C   0  0
   26.2460  -13.4830    0.0000 C   0  0
   25.5320  -13.0710    0.0000 C   0  0
   25.5320  -12.2460    0.0000 C   0  0
   24.8170  -11.8330    0.0000 C   0  0
   24.1030  -12.2460    0.0000 C   0  0
   23.3880  -11.8330    0.0000 C   0  0
   23.3880  -11.0080    0.0000 C   0  0
   22.6740  -10.5960    0.0000 C   0  0
   22.6740   -9.7710    0.0000 C   0  0
   23.3880   -9.3580    0.0000 C   0  0
   24.1030   -9.7710    0.0000 C   0  0
   24.8170   -9.3580    0.0000 C   0  0
   25.5320   -9.7710    0.0000 C   0  0
   26.2460   -9.3580    0.0000 C   0  0
   26.9600   -9.7710    0.0000 C   0  0
   27.6750   -9.3580    0.0000 C   0  0
   28.3900   -9.7710    0.0000 C   0  0
   29.1040   -9.3580    0.0000 C   0  0
   29.8180   -9.7710    0.0000 C   0  0
   30.5330   -9.3580    0.0000 C   0  0
   31.2470   -9.7710    0.0000 C   0  0
   31.2470  -10.5960    0.0000 O   0  0
   49.8240   -9.7710    0.0000 C   0  0
   49.1090   -9.3580    0.0000 C   0  0
   48.3950   -9.7710    0.0000 C   0  0
   47.6800   -9.3580    0.0000 C   0  0
   46.9660   -9.7710    0.0000 C   0  0
   46.2510   -9.3580    0.0000 C   0  0
   45.5370   -9.7710    0.0000 C   0  0
   44.8220   -9.3580    0.0000 C   0  0
   44.1080   -9.7710    0.0000 C   0  0
   43.3930   -9.3580    0.0000 C   0  0
   42.6790   -9.7710    0.0000 C   0  0
   41.9640   -9.3580    0.0000 C   0  0
   41.2500   -9.7710    0.0000 C   0  0
   40.5360   -9.3580    0.0000 C   0  0
   39.8210   -9.7710    0.0000 C   0  0
   39.1060   -9.3580    0.0000 C   0  0
   38.3920   -9.7710    0.0000 C   0  0
   37.6780   -9.3580    0.0000 C   0  0
   36.9630   -9.7710    0.0000 C   0  0
   36.2490   -9.3580    0.0000 C   0  0
   35.5340   -9.7710    0.0000 C   0  0
   34.8200   -9.3580    0.0000 C   0  0
   34.8200   -8.5330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/22:0)

> <Source_Id>
HMDB09567

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16238

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   31.3560   -1.1240    0.0000 C   0  0
   31.3560   -0.2990    0.0000 C   0  0  1  0  0  0
   30.6420    0.1140    0.0000 C   0  0
   30.6420   -1.5360    0.0000 O   0  0
   29.9270   -0.2990    0.0000 O   0  0
   32.0710    0.1140    0.0000 O   0  0
   30.6420   -2.3610    0.0000 P   0  0
   31.4670   -2.3610    0.0000 O   0  0
   29.8170   -2.3610    0.0000 O   0  0
   30.6420   -3.1860    0.0000 O   0  0
   29.9270   -3.5990    0.0000 C   0  0
   29.9270   -4.4240    0.0000 C   0  0
   29.2130   -4.8360    0.0000 N   0  0
   22.7830   -2.7740    0.0000 C   0  0
   22.0680   -2.3610    0.0000 C   0  0
   21.3540   -2.7740    0.0000 C   0  0
   20.6390   -2.3610    0.0000 C   0  0
   19.9250   -2.7740    0.0000 C   0  0
   19.2100   -2.3610    0.0000 C   0  0
   19.2100   -1.5360    0.0000 C   0  0
   19.9250   -1.1240    0.0000 C   0  0
   19.9250   -0.2990    0.0000 C   0  0
   20.6390    0.1140    0.0000 C   0  0
   21.3540   -0.2990    0.0000 C   0  0
   22.0680    0.1140    0.0000 C   0  0
   22.7830   -0.2990    0.0000 C   0  0
   23.4970    0.1140    0.0000 C   0  0
   24.2120   -0.2990    0.0000 C   0  0
   24.9260    0.1140    0.0000 C   0  0
   25.6400   -0.2990    0.0000 C   0  0
   26.3550    0.1140    0.0000 C   0  0
   27.0700   -0.2990    0.0000 C   0  0
   27.7840    0.1140    0.0000 C   0  0
   28.4980   -0.2990    0.0000 C   0  0
   29.2130    0.1140    0.0000 C   0  0
   29.2130    0.9390    0.0000 O   0  0
   39.2160    5.0640    0.0000 C   0  0
   39.9300    4.6510    0.0000 C   0  0
   39.9300    3.8260    0.0000 C   0  0
   40.6440    3.4140    0.0000 C   0  0
   40.6440    2.5890    0.0000 C   0  0
   41.3590    2.1760    0.0000 C   0  0
   41.3590    1.3510    0.0000 C   0  0
   42.0730    0.9390    0.0000 C   0  0
   42.0730    0.1140    0.0000 C   0  0
   41.3590   -0.2990    0.0000 C   0  0
   40.6440    0.1140    0.0000 C   0  0
   39.9300   -0.2990    0.0000 C   0  0
   39.2160    0.1140    0.0000 C   0  0
   38.5010   -0.2990    0.0000 C   0  0
   37.7860    0.1140    0.0000 C   0  0
   37.0720   -0.2990    0.0000 C   0  0
   36.3580    0.1140    0.0000 C   0  0
   35.6430   -0.2990    0.0000 C   0  0
   34.9290    0.1140    0.0000 C   0  0
   34.2140   -0.2990    0.0000 C   0  0
   33.5000    0.1140    0.0000 C   0  0
   32.7850   -0.2990    0.0000 C   0  0
   32.7850   -1.1240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/22:1(13Z))

> <Source_Id>
HMDB09568

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16239

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   31.5010   -1.1830    0.0000 C   0  0
   31.5010   -0.3580    0.0000 C   0  0  1  0  0  0
   30.7860    0.0540    0.0000 C   0  0
   30.7860   -1.5960    0.0000 O   0  0
   30.0720   -0.3580    0.0000 O   0  0
   32.2150    0.0540    0.0000 O   0  0
   30.7860   -2.4210    0.0000 P   0  0
   31.6110   -2.4210    0.0000 O   0  0
   29.9610   -2.4210    0.0000 O   0  0
   30.7860   -3.2460    0.0000 O   0  0
   30.0720   -3.6580    0.0000 C   0  0
   30.0720   -4.4830    0.0000 C   0  0
   29.3570   -4.8960    0.0000 N   0  0
   22.9270   -2.8330    0.0000 C   0  0
   22.2120   -2.4210    0.0000 C   0  0
   21.4980   -2.8330    0.0000 C   0  0
   20.7840   -2.4210    0.0000 C   0  0
   20.0690   -2.8330    0.0000 C   0  0
   19.3550   -2.4210    0.0000 C   0  0
   19.3550   -1.5960    0.0000 C   0  0
   20.0690   -1.1830    0.0000 C   0  0
   20.0690   -0.3580    0.0000 C   0  0
   20.7840    0.0540    0.0000 C   0  0
   21.4980   -0.3580    0.0000 C   0  0
   22.2120    0.0540    0.0000 C   0  0
   22.9270   -0.3580    0.0000 C   0  0
   23.6420    0.0540    0.0000 C   0  0
   24.3560   -0.3580    0.0000 C   0  0
   25.0700    0.0540    0.0000 C   0  0
   25.7850   -0.3580    0.0000 C   0  0
   26.4990    0.0540    0.0000 C   0  0
   27.2140   -0.3580    0.0000 C   0  0
   27.9280    0.0540    0.0000 C   0  0
   28.6430   -0.3580    0.0000 C   0  0
   29.3570    0.0540    0.0000 C   0  0
   29.3570    0.8790    0.0000 O   0  0
   39.3600    2.5290    0.0000 C   0  0
   40.0740    2.1170    0.0000 C   0  0
   40.7890    2.5290    0.0000 C   0  0
   41.5030    2.1170    0.0000 C   0  0
   42.2180    2.5290    0.0000 C   0  0
   42.9320    2.1170    0.0000 C   0  0
   42.9320    1.2920    0.0000 C   0  0
   42.2180    0.8790    0.0000 C   0  0
   42.2180    0.0540    0.0000 C   0  0
   41.5030   -0.3580    0.0000 C   0  0
   40.7890    0.0540    0.0000 C   0  0
   40.0740   -0.3580    0.0000 C   0  0
   39.3600    0.0540    0.0000 C   0  0
   38.6450   -0.3580    0.0000 C   0  0
   37.9310    0.0540    0.0000 C   0  0
   37.2160   -0.3580    0.0000 C   0  0
   36.5020    0.0540    0.0000 C   0  0
   35.7880   -0.3580    0.0000 C   0  0
   35.0730    0.0540    0.0000 C   0  0
   34.3590   -0.3580    0.0000 C   0  0
   33.6440    0.0540    0.0000 C   0  0
   32.9300   -0.3580    0.0000 C   0  0
   32.9300   -1.1830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09569

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16240

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   30.5110   -1.4280    0.0000 C   0  0
   30.5110   -0.6040    0.0000 C   0  0  1  0  0  0
   29.7960   -0.1910    0.0000 C   0  0
   29.7960   -1.8410    0.0000 O   0  0
   29.0820   -0.6040    0.0000 O   0  0
   31.2250   -0.1910    0.0000 O   0  0
   29.7960   -2.6660    0.0000 P   0  0
   30.6210   -2.6660    0.0000 O   0  0
   28.9710   -2.6660    0.0000 O   0  0
   29.7960   -3.4910    0.0000 O   0  0
   29.0820   -3.9040    0.0000 C   0  0
   29.0820   -4.7280    0.0000 C   0  0
   28.3670   -5.1410    0.0000 N   0  0
   21.9370   -3.0780    0.0000 C   0  0
   21.2220   -2.6660    0.0000 C   0  0
   20.5080   -3.0780    0.0000 C   0  0
   19.7940   -2.6660    0.0000 C   0  0
   19.0790   -3.0780    0.0000 C   0  0
   18.3650   -2.6660    0.0000 C   0  0
   18.3650   -1.8410    0.0000 C   0  0
   19.0790   -1.4280    0.0000 C   0  0
   19.0790   -0.6040    0.0000 C   0  0
   19.7940   -0.1910    0.0000 C   0  0
   20.5080   -0.6040    0.0000 C   0  0
   21.2220   -0.1910    0.0000 C   0  0
   21.9370   -0.6040    0.0000 C   0  0
   22.6520   -0.1910    0.0000 C   0  0
   23.3660   -0.6040    0.0000 C   0  0
   24.0800   -0.1910    0.0000 C   0  0
   24.7950   -0.6040    0.0000 C   0  0
   25.5090   -0.1910    0.0000 C   0  0
   26.2240   -0.6040    0.0000 C   0  0
   26.9380   -0.1910    0.0000 C   0  0
   27.6530   -0.6040    0.0000 C   0  0
   28.3670   -0.1910    0.0000 C   0  0
   28.3670    0.6340    0.0000 O   0  0
   36.2260    1.0460    0.0000 C   0  0
   35.5120    0.6340    0.0000 C   0  0
   34.7980    1.0460    0.0000 C   0  0
   34.7980    1.8720    0.0000 C   0  0
   34.0830    2.2840    0.0000 C   0  0
   34.0830    3.1090    0.0000 C   0  0
   34.7980    3.5220    0.0000 C   0  0
   35.5120    3.1090    0.0000 C   0  0
   36.2260    3.5220    0.0000 C   0  0
   36.9410    3.1090    0.0000 C   0  0
   36.9410    2.2840    0.0000 C   0  0
   37.6550    1.8720    0.0000 C   0  0
   37.6550    1.0460    0.0000 C   0  0
   36.9410    0.6340    0.0000 C   0  0
   36.9410   -0.1910    0.0000 C   0  0
   36.2260   -0.6040    0.0000 C   0  0
   35.5120   -0.1910    0.0000 C   0  0
   34.7980   -0.6040    0.0000 C   0  0
   34.0830   -0.1910    0.0000 C   0  0
   33.3690   -0.6040    0.0000 C   0  0
   32.6540   -0.1910    0.0000 C   0  0
   31.9400   -0.6040    0.0000 C   0  0
   31.9400   -1.4280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09570

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16241

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   16.8760   -6.2760    0.0000 C   0  0
   16.1380   -6.6460    0.0000 C   0  0  1  0  0  0
   15.4490   -6.1930    0.0000 C   0  0
   17.5650   -6.7290    0.0000 O   0  0
   14.7120   -6.5640    0.0000 O   0  0
   16.0910   -7.4700    0.0000 O   0  0
   18.3020   -6.3580    0.0000 P   0  0
   18.6730   -7.0950    0.0000 O   0  0
   17.9320   -5.6210    0.0000 O   0  0
   19.0390   -5.9870    0.0000 O   0  0
   19.7290   -6.4400    0.0000 C   0  0
   20.4660   -6.0700    0.0000 C   0  0
   21.1550   -6.5230    0.0000 N   0  0
    7.4360   -8.6230    0.0000 C   0  0
    6.7470   -8.1700    0.0000 C   0  0
    6.0100   -8.5410    0.0000 C   0  0
    5.3200   -8.0880    0.0000 C   0  0
    4.5830   -8.4580    0.0000 C   0  0
    3.8940   -8.0050    0.0000 C   0  0
    3.9410   -7.1820    0.0000 C   0  0
    4.6780   -6.8110    0.0000 C   0  0
    4.7260   -5.9870    0.0000 C   0  0
    5.4630   -5.6170    0.0000 C   0  0
    6.1520   -6.0700    0.0000 C   0  0
    6.8900   -5.6990    0.0000 C   0  0
    7.5790   -6.1520    0.0000 C   0  0
    8.3160   -5.7820    0.0000 C   0  0
    9.0060   -6.2340    0.0000 C   0  0
    9.7430   -5.8640    0.0000 C   0  0
   10.4320   -6.3170    0.0000 C   0  0
   11.1690   -5.9460    0.0000 C   0  0
   11.8590   -6.3990    0.0000 C   0  0
   12.5960   -6.0290    0.0000 C   0  0
   13.2850   -6.4820    0.0000 C   0  0
   14.0220   -6.1110    0.0000 C   0  0
   14.0700   -5.2870    0.0000 O   0  0
   20.0850  -12.6590    0.0000 C   0  0
   19.3480  -13.0290    0.0000 C   0  0
   19.3010  -13.8530    0.0000 C   0  0
   18.5640  -14.2240    0.0000 C   0  0
   18.5160  -15.0470    0.0000 C   0  0
   17.7790  -15.4180    0.0000 C   0  0
   17.0900  -14.9650    0.0000 C   0  0
   17.1370  -14.1410    0.0000 C   0  0
   16.4480  -13.6880    0.0000 C   0  0
   16.4950  -12.8650    0.0000 C   0  0
   17.2320  -12.4940    0.0000 C   0  0
   17.2800  -11.6700    0.0000 C   0  0
   18.0170  -11.3000    0.0000 C   0  0
   18.7060  -11.7530    0.0000 C   0  0
   19.4430  -11.3820    0.0000 C   0  0
   19.4910  -10.5580    0.0000 C   0  0
   18.8010  -10.1060    0.0000 C   0  0
   18.0640  -10.4760    0.0000 C   0  0
   17.3750  -10.0230    0.0000 C   0  0
   17.4220   -9.2000    0.0000 C   0  0
   16.7330   -8.7470    0.0000 C   0  0
   16.7800   -7.9230    0.0000 C   0  0
   17.5180   -7.5520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09571

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16242

> <Molecular_Formula>
C49H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.593456

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   33.5090   -8.8280    0.0000 C   0  0
   33.5090   -9.6530    0.0000 C   0  0  1  0  0  0
   32.7950  -10.0660    0.0000 C   0  0
   34.2240   -8.4160    0.0000 O   0  0
   32.0800   -9.6530    0.0000 O   0  0
   34.2240  -10.0660    0.0000 O   0  0
   34.2240   -7.5910    0.0000 P   0  0
   33.3990   -7.5910    0.0000 O   0  0
   35.0490   -7.5910    0.0000 O   0  0
   34.2240   -6.7660    0.0000 O   0  0
   34.9380   -6.3530    0.0000 C   0  0
   34.9380   -5.5280    0.0000 C   0  0
   35.6530   -5.1160    0.0000 N   0  0
   26.3650  -14.6030    0.0000 C   0  0
   26.3650  -13.7780    0.0000 C   0  0
   25.6500  -13.3660    0.0000 C   0  0
   25.6500  -12.5410    0.0000 C   0  0
   24.9360  -12.1280    0.0000 C   0  0
   24.2210  -12.5410    0.0000 C   0  0
   23.5070  -12.1280    0.0000 C   0  0
   23.5070  -11.3030    0.0000 C   0  0
   22.7920  -10.8910    0.0000 C   0  0
   22.7920  -10.0660    0.0000 C   0  0
   23.5070   -9.6530    0.0000 C   0  0
   24.2210  -10.0660    0.0000 C   0  0
   24.9360   -9.6530    0.0000 C   0  0
   25.6500  -10.0660    0.0000 C   0  0
   26.3650   -9.6530    0.0000 C   0  0
   27.0790  -10.0660    0.0000 C   0  0
   27.7940   -9.6530    0.0000 C   0  0
   28.5080  -10.0660    0.0000 C   0  0
   29.2230   -9.6530    0.0000 C   0  0
   29.9370  -10.0660    0.0000 C   0  0
   30.6520   -9.6530    0.0000 C   0  0
   31.3660  -10.0660    0.0000 C   0  0
   31.3660  -10.8910    0.0000 O   0  0
   51.3710  -10.0660    0.0000 C   0  0
   50.6570   -9.6530    0.0000 C   0  0
   49.9420  -10.0660    0.0000 C   0  0
   49.2280   -9.6530    0.0000 C   0  0
   48.5130  -10.0660    0.0000 C   0  0
   47.7990   -9.6530    0.0000 C   0  0
   47.0840  -10.0660    0.0000 C   0  0
   46.3700   -9.6530    0.0000 C   0  0
   45.6550  -10.0660    0.0000 C   0  0
   44.9410   -9.6530    0.0000 C   0  0
   44.2260  -10.0660    0.0000 C   0  0
   43.5120   -9.6530    0.0000 C   0  0
   42.7980  -10.0660    0.0000 C   0  0
   42.0830   -9.6530    0.0000 C   0  0
   41.3690  -10.0660    0.0000 C   0  0
   40.6540   -9.6530    0.0000 C   0  0
   39.9400  -10.0660    0.0000 C   0  0
   39.2250   -9.6530    0.0000 C   0  0
   38.5110  -10.0660    0.0000 C   0  0
   37.7960   -9.6530    0.0000 C   0  0
   37.0820  -10.0660    0.0000 C   0  0
   36.3670   -9.6530    0.0000 C   0  0
   35.6530  -10.0660    0.0000 C   0  0
   34.9380   -9.6530    0.0000 C   0  0
   34.9380   -8.8280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/24:0)

> <Source_Id>
HMDB09574

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16243

> <Molecular_Formula>
C51H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.703006

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   31.5040   -0.8490    0.0000 C   0  0
   31.5040   -0.0240    0.0000 C   0  0  1  0  0  0
   30.7900    0.3890    0.0000 C   0  0
   30.7900   -1.2610    0.0000 O   0  0
   30.0750   -0.0240    0.0000 O   0  0
   32.2190    0.3890    0.0000 O   0  0
   30.7900   -2.0860    0.0000 P   0  0
   31.6150   -2.0860    0.0000 O   0  0
   29.9650   -2.0860    0.0000 O   0  0
   30.7900   -2.9110    0.0000 O   0  0
   30.0750   -3.3240    0.0000 C   0  0
   30.0750   -4.1490    0.0000 C   0  0
   29.3610   -4.5610    0.0000 N   0  0
   22.9300   -2.4990    0.0000 C   0  0
   22.2160   -2.0860    0.0000 C   0  0
   21.5020   -2.4990    0.0000 C   0  0
   20.7870   -2.0860    0.0000 C   0  0
   20.0730   -2.4990    0.0000 C   0  0
   19.3580   -2.0860    0.0000 C   0  0
   19.3580   -1.2610    0.0000 C   0  0
   20.0730   -0.8490    0.0000 C   0  0
   20.0730   -0.0240    0.0000 C   0  0
   20.7870    0.3890    0.0000 C   0  0
   21.5020   -0.0240    0.0000 C   0  0
   22.2160    0.3890    0.0000 C   0  0
   22.9300   -0.0240    0.0000 C   0  0
   23.6450    0.3890    0.0000 C   0  0
   24.3600   -0.0240    0.0000 C   0  0
   25.0740    0.3890    0.0000 C   0  0
   25.7880   -0.0240    0.0000 C   0  0
   26.5030    0.3890    0.0000 C   0  0
   27.2170   -0.0240    0.0000 C   0  0
   27.9320    0.3890    0.0000 C   0  0
   28.6460   -0.0240    0.0000 C   0  0
   29.3610    0.3890    0.0000 C   0  0
   29.3610    1.2140    0.0000 O   0  0
   40.7920    5.3390    0.0000 C   0  0
   41.5070    4.9260    0.0000 C   0  0
   41.5070    4.1010    0.0000 C   0  0
   42.2210    3.6890    0.0000 C   0  0
   42.2210    2.8640    0.0000 C   0  0
   42.9360    2.4510    0.0000 C   0  0
   42.9360    1.6260    0.0000 C   0  0
   43.6500    1.2140    0.0000 C   0  0
   43.6500    0.3890    0.0000 C   0  0
   42.9360   -0.0240    0.0000 C   0  0
   42.2210    0.3890    0.0000 C   0  0
   41.5070   -0.0240    0.0000 C   0  0
   40.7920    0.3890    0.0000 C   0  0
   40.0780   -0.0240    0.0000 C   0  0
   39.3630    0.3890    0.0000 C   0  0
   38.6490   -0.0240    0.0000 C   0  0
   37.9340    0.3890    0.0000 C   0  0
   37.2200   -0.0240    0.0000 C   0  0
   36.5060    0.3890    0.0000 C   0  0
   35.7910   -0.0240    0.0000 C   0  0
   35.0760    0.3890    0.0000 C   0  0
   34.3620   -0.0240    0.0000 C   0  0
   33.6480    0.3890    0.0000 C   0  0
   32.9330   -0.0240    0.0000 C   0  0
   32.9330   -0.8490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:2(13Z,16Z)/24:1(15Z))

> <Source_Id>
HMDB09575

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:2(13Z,16Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16244

> <Molecular_Formula>
C51H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.687356

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.8930   -6.8690    0.0000 C   0  0
   24.8930   -7.6940    0.0000 C   0  0  1  0  0  0
   24.1780   -8.1070    0.0000 C   0  0
   25.6070   -6.4570    0.0000 O   0  0
   23.4640   -7.6940    0.0000 O   0  0
   25.6070   -8.1070    0.0000 O   0  0
   25.6070   -5.6320    0.0000 P   0  0
   24.7820   -5.6320    0.0000 O   0  0
   26.4320   -5.6320    0.0000 O   0  0
   25.6070   -4.8070    0.0000 O   0  0
   26.3220   -4.3940    0.0000 C   0  0
   26.3220   -3.5690    0.0000 C   0  0
   27.0360   -3.1570    0.0000 N   0  0
   16.3190  -12.6440    0.0000 C   0  0
   17.0340  -13.0570    0.0000 C   0  0
   17.7480  -12.6440    0.0000 C   0  0
   18.4620  -13.0570    0.0000 C   0  0
   19.1770  -12.6440    0.0000 C   0  0
   19.8910  -13.0570    0.0000 C   0  0
   20.6060  -12.6440    0.0000 C   0  0
   20.6060  -11.8190    0.0000 C   0  0
   21.3200  -11.4070    0.0000 C   0  0
   21.3200  -10.5820    0.0000 C   0  0
   20.6060  -10.1690    0.0000 C   0  0
   19.8910  -10.5820    0.0000 C   0  0
   19.1770  -10.1690    0.0000 C   0  0
   19.1770   -9.3440    0.0000 C   0  0
   18.4620   -8.9320    0.0000 C   0  0
   18.4620   -8.1070    0.0000 C   0  0
   19.1770   -7.6940    0.0000 C   0  0
   19.8910   -8.1070    0.0000 C   0  0
   20.6060   -7.6940    0.0000 C   0  0
   21.3200   -8.1070    0.0000 C   0  0
   22.0350   -7.6940    0.0000 C   0  0
   22.7490   -8.1070    0.0000 C   0  0
   22.7490   -8.9320    0.0000 O   0  0
   35.6100   -8.1070    0.0000 C   0  0
   34.8950   -7.6940    0.0000 C   0  0
   34.1810   -8.1070    0.0000 C   0  0
   33.4660   -7.6940    0.0000 C   0  0
   32.7520   -8.1070    0.0000 C   0  0
   32.0370   -7.6940    0.0000 C   0  0
   31.3230   -8.1070    0.0000 C   0  0
   30.6080   -7.6940    0.0000 C   0  0
   29.8940   -8.1070    0.0000 C   0  0
   29.1800   -7.6940    0.0000 C   0  0
   28.4650   -8.1070    0.0000 C   0  0
   27.7500   -7.6940    0.0000 C   0  0
   27.0360   -8.1070    0.0000 C   0  0
   26.3220   -7.6940    0.0000 C   0  0
   26.3220   -6.8690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/14:0)

> <Source_Id>
HMDB09580

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16245

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   23.9560   -4.7080    0.0000 C   0  0
   23.9560   -3.8830    0.0000 C   0  0  1  0  0  0
   23.2420   -3.4700    0.0000 C   0  0
   23.2420   -5.1200    0.0000 O   0  0
   22.5270   -3.8830    0.0000 O   0  0
   24.6700   -3.4700    0.0000 O   0  0
   23.2420   -5.9450    0.0000 P   0  0
   24.0670   -5.9450    0.0000 O   0  0
   22.4170   -5.9450    0.0000 O   0  0
   23.2420   -6.7700    0.0000 O   0  0
   22.5270   -7.1830    0.0000 C   0  0
   22.5270   -8.0080    0.0000 C   0  0
   21.8130   -8.4200    0.0000 N   0  0
   17.5260   -5.1200    0.0000 C   0  0
   18.2400   -4.7080    0.0000 C   0  0
   18.9550   -5.1200    0.0000 C   0  0
   18.9550   -5.9450    0.0000 C   0  0
   19.6690   -6.3580    0.0000 C   0  0
   19.6690   -7.1830    0.0000 C   0  0
   18.9550   -7.5950    0.0000 C   0  0
   18.2400   -7.1830    0.0000 C   0  0
   17.5260   -7.5950    0.0000 C   0  0
   16.8110   -7.1830    0.0000 C   0  0
   16.8110   -6.3580    0.0000 C   0  0
   16.0970   -5.9450    0.0000 C   0  0
   16.0970   -5.1200    0.0000 C   0  0
   16.8110   -4.7080    0.0000 C   0  0
   16.8110   -3.8830    0.0000 C   0  0
   17.5260   -3.4700    0.0000 C   0  0
   18.2400   -3.8830    0.0000 C   0  0
   18.9550   -3.4700    0.0000 C   0  0
   19.6690   -3.8830    0.0000 C   0  0
   20.3840   -3.4700    0.0000 C   0  0
   21.0980   -3.8830    0.0000 C   0  0
   21.8130   -3.4700    0.0000 C   0  0
   21.8130   -2.6450    0.0000 O   0  0
   30.3860   -0.9950    0.0000 C   0  0
   31.1010   -1.4080    0.0000 C   0  0
   31.1010   -2.2330    0.0000 C   0  0
   31.8150   -2.6450    0.0000 C   0  0
   31.8150   -3.4700    0.0000 C   0  0
   31.1010   -3.8830    0.0000 C   0  0
   30.3860   -3.4700    0.0000 C   0  0
   29.6720   -3.8830    0.0000 C   0  0
   28.9570   -3.4700    0.0000 C   0  0
   28.2430   -3.8830    0.0000 C   0  0
   27.5280   -3.4700    0.0000 C   0  0
   26.8140   -3.8830    0.0000 C   0  0
   26.1000   -3.4700    0.0000 C   0  0
   25.3850   -3.8830    0.0000 C   0  0
   25.3850   -4.7080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))

> <Source_Id>
HMDB09581

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16246

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.2760   -4.6160    0.0000 C   0  0
   24.2760   -3.7910    0.0000 C   0  0  1  0  0  0
   23.5620   -3.3780    0.0000 C   0  0
   23.5620   -5.0280    0.0000 O   0  0
   22.8480   -3.7910    0.0000 O   0  0
   24.9910   -3.3780    0.0000 O   0  0
   23.5620   -5.8530    0.0000 P   0  0
   24.3870   -5.8530    0.0000 O   0  0
   22.7370   -5.8530    0.0000 O   0  0
   23.5620   -6.6780    0.0000 O   0  0
   22.8480   -7.0910    0.0000 C   0  0
   22.8480   -7.9160    0.0000 C   0  0
   22.1330   -8.3280    0.0000 N   0  0
   17.8460   -5.0280    0.0000 C   0  0
   18.5610   -4.6160    0.0000 C   0  0
   19.2750   -5.0280    0.0000 C   0  0
   19.2750   -5.8530    0.0000 C   0  0
   19.9900   -6.2660    0.0000 C   0  0
   19.9900   -7.0910    0.0000 C   0  0
   19.2750   -7.5030    0.0000 C   0  0
   18.5610   -7.0910    0.0000 C   0  0
   17.8460   -7.5030    0.0000 C   0  0
   17.1320   -7.0910    0.0000 C   0  0
   17.1320   -6.2660    0.0000 C   0  0
   16.4170   -5.8530    0.0000 C   0  0
   16.4170   -5.0280    0.0000 C   0  0
   17.1320   -4.6160    0.0000 C   0  0
   17.1320   -3.7910    0.0000 C   0  0
   17.8460   -3.3780    0.0000 C   0  0
   18.5610   -3.7910    0.0000 C   0  0
   19.2750   -3.3780    0.0000 C   0  0
   19.9900   -3.7910    0.0000 C   0  0
   20.7040   -3.3780    0.0000 C   0  0
   21.4190   -3.7910    0.0000 C   0  0
   22.1330   -3.3780    0.0000 C   0  0
   22.1330   -2.5530    0.0000 O   0  0
   35.7080   -3.7910    0.0000 C   0  0
   34.9940   -3.3780    0.0000 C   0  0
   34.2790   -3.7910    0.0000 C   0  0
   33.5650   -3.3780    0.0000 C   0  0
   32.8500   -3.7910    0.0000 C   0  0
   32.1360   -3.3780    0.0000 C   0  0
   31.4210   -3.7910    0.0000 C   0  0
   30.7070   -3.3780    0.0000 C   0  0
   29.9920   -3.7910    0.0000 C   0  0
   29.2780   -3.3780    0.0000 C   0  0
   28.5630   -3.7910    0.0000 C   0  0
   27.8490   -3.3780    0.0000 C   0  0
   27.1340   -3.7910    0.0000 C   0  0
   26.4200   -3.3780    0.0000 C   0  0
   25.7050   -3.7910    0.0000 C   0  0
   25.7050   -4.6160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/15:0)

> <Source_Id>
HMDB09582

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16247

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.0620   -7.1090    0.0000 C   0  0
   25.0620   -7.9340    0.0000 C   0  0  1  0  0  0
   24.3470   -8.3460    0.0000 C   0  0
   25.7760   -6.6960    0.0000 O   0  0
   23.6330   -7.9340    0.0000 O   0  0
   25.7760   -8.3460    0.0000 O   0  0
   25.7760   -5.8710    0.0000 P   0  0
   24.9510   -5.8710    0.0000 O   0  0
   26.6010   -5.8710    0.0000 O   0  0
   25.7760   -5.0460    0.0000 O   0  0
   26.4900   -4.6340    0.0000 C   0  0
   26.4900   -3.8090    0.0000 C   0  0
   27.2050   -3.3960    0.0000 N   0  0
   16.4880  -12.8840    0.0000 C   0  0
   17.2020  -13.2960    0.0000 C   0  0
   17.9170  -12.8840    0.0000 C   0  0
   18.6310  -13.2960    0.0000 C   0  0
   19.3460  -12.8840    0.0000 C   0  0
   20.0600  -13.2960    0.0000 C   0  0
   20.7750  -12.8840    0.0000 C   0  0
   20.7750  -12.0590    0.0000 C   0  0
   21.4890  -11.6460    0.0000 C   0  0
   21.4890  -10.8210    0.0000 C   0  0
   20.7750  -10.4090    0.0000 C   0  0
   20.0600  -10.8210    0.0000 C   0  0
   19.3460  -10.4090    0.0000 C   0  0
   19.3460   -9.5840    0.0000 C   0  0
   18.6310   -9.1710    0.0000 C   0  0
   18.6310   -8.3460    0.0000 C   0  0
   19.3460   -7.9340    0.0000 C   0  0
   20.0600   -8.3460    0.0000 C   0  0
   20.7750   -7.9340    0.0000 C   0  0
   21.4890   -8.3460    0.0000 C   0  0
   22.2040   -7.9340    0.0000 C   0  0
   22.9180   -8.3460    0.0000 C   0  0
   22.9180   -9.1710    0.0000 O   0  0
   37.2080   -8.3460    0.0000 C   0  0
   36.4930   -7.9340    0.0000 C   0  0
   35.7790   -8.3460    0.0000 C   0  0
   35.0640   -7.9340    0.0000 C   0  0
   34.3500   -8.3460    0.0000 C   0  0
   33.6350   -7.9340    0.0000 C   0  0
   32.9210   -8.3460    0.0000 C   0  0
   32.2060   -7.9340    0.0000 C   0  0
   31.4920   -8.3460    0.0000 C   0  0
   30.7770   -7.9340    0.0000 C   0  0
   30.0630   -8.3460    0.0000 C   0  0
   29.3480   -7.9340    0.0000 C   0  0
   28.6340   -8.3460    0.0000 C   0  0
   27.9190   -7.9340    0.0000 C   0  0
   27.2050   -8.3460    0.0000 C   0  0
   26.4900   -7.9340    0.0000 C   0  0
   26.4900   -7.1090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB09583

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16248

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.8660   -4.4560    0.0000 C   0  0
   23.8660   -3.6310    0.0000 C   0  0  1  0  0  0
   23.1510   -3.2180    0.0000 C   0  0
   23.1510   -4.8680    0.0000 O   0  0
   22.4370   -3.6310    0.0000 O   0  0
   24.5800   -3.2180    0.0000 O   0  0
   23.1510   -5.6930    0.0000 P   0  0
   23.9760   -5.6930    0.0000 O   0  0
   22.3260   -5.6930    0.0000 O   0  0
   23.1510   -6.5180    0.0000 O   0  0
   22.4370   -6.9310    0.0000 C   0  0
   22.4370   -7.7560    0.0000 C   0  0
   21.7220   -8.1680    0.0000 N   0  0
   17.4360   -4.8680    0.0000 C   0  0
   18.1500   -4.4560    0.0000 C   0  0
   18.8640   -4.8680    0.0000 C   0  0
   18.8640   -5.6930    0.0000 C   0  0
   19.5790   -6.1060    0.0000 C   0  0
   19.5790   -6.9310    0.0000 C   0  0
   18.8640   -7.3430    0.0000 C   0  0
   18.1500   -6.9310    0.0000 C   0  0
   17.4360   -7.3430    0.0000 C   0  0
   16.7210   -6.9310    0.0000 C   0  0
   16.7210   -6.1060    0.0000 C   0  0
   16.0070   -5.6930    0.0000 C   0  0
   16.0070   -4.8680    0.0000 C   0  0
   16.7210   -4.4560    0.0000 C   0  0
   16.7210   -3.6310    0.0000 C   0  0
   17.4360   -3.2180    0.0000 C   0  0
   18.1500   -3.6310    0.0000 C   0  0
   18.8640   -3.2180    0.0000 C   0  0
   19.5790   -3.6310    0.0000 C   0  0
   20.2930   -3.2180    0.0000 C   0  0
   21.0080   -3.6310    0.0000 C   0  0
   21.7220   -3.2180    0.0000 C   0  0
   21.7220   -2.3930    0.0000 O   0  0
   29.5820    0.4940    0.0000 C   0  0
   30.2960    0.0820    0.0000 C   0  0
   30.2960   -0.7430    0.0000 C   0  0
   31.0100   -1.1560    0.0000 C   0  0
   31.0100   -1.9810    0.0000 C   0  0
   31.7250   -2.3930    0.0000 C   0  0
   31.7250   -3.2180    0.0000 C   0  0
   31.0100   -3.6310    0.0000 C   0  0
   30.2960   -3.2180    0.0000 C   0  0
   29.5820   -3.6310    0.0000 C   0  0
   28.8670   -3.2180    0.0000 C   0  0
   28.1530   -3.6310    0.0000 C   0  0
   27.4380   -3.2180    0.0000 C   0  0
   26.7240   -3.6310    0.0000 C   0  0
   26.0090   -3.2180    0.0000 C   0  0
   25.2950   -3.6310    0.0000 C   0  0
   25.2950   -4.4560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))

> <Source_Id>
HMDB09584

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16249

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.2110   -7.3570    0.0000 C   0  0
   25.2110   -8.1820    0.0000 C   0  0  1  0  0  0
   24.4970   -8.5940    0.0000 C   0  0
   25.9260   -6.9440    0.0000 O   0  0
   23.7820   -8.1820    0.0000 O   0  0
   25.9260   -8.5940    0.0000 O   0  0
   25.9260   -6.1190    0.0000 P   0  0
   25.1010   -6.1190    0.0000 O   0  0
   26.7510   -6.1190    0.0000 O   0  0
   25.9260   -5.2940    0.0000 O   0  0
   26.6400   -4.8820    0.0000 C   0  0
   26.6400   -4.0570    0.0000 C   0  0
   27.3550   -3.6440    0.0000 N   0  0
   16.6380  -13.1320    0.0000 C   0  0
   17.3520  -13.5440    0.0000 C   0  0
   18.0670  -13.1320    0.0000 C   0  0
   18.7810  -13.5440    0.0000 C   0  0
   19.4960  -13.1320    0.0000 C   0  0
   20.2100  -13.5440    0.0000 C   0  0
   20.9250  -13.1320    0.0000 C   0  0
   20.9250  -12.3070    0.0000 C   0  0
   21.6390  -11.8940    0.0000 C   0  0
   21.6390  -11.0690    0.0000 C   0  0
   20.9250  -10.6570    0.0000 C   0  0
   20.2100  -11.0690    0.0000 C   0  0
   19.4960  -10.6570    0.0000 C   0  0
   19.4960   -9.8320    0.0000 C   0  0
   18.7810   -9.4190    0.0000 C   0  0
   18.7810   -8.5940    0.0000 C   0  0
   19.4960   -8.1820    0.0000 C   0  0
   20.2100   -8.5940    0.0000 C   0  0
   20.9250   -8.1820    0.0000 C   0  0
   21.6390   -8.5940    0.0000 C   0  0
   22.3540   -8.1820    0.0000 C   0  0
   23.0680   -8.5940    0.0000 C   0  0
   23.0680   -9.4190    0.0000 O   0  0
   38.7860   -8.5940    0.0000 C   0  0
   38.0720   -8.1820    0.0000 C   0  0
   37.3570   -8.5940    0.0000 C   0  0
   36.6430   -8.1820    0.0000 C   0  0
   35.9280   -8.5940    0.0000 C   0  0
   35.2140   -8.1820    0.0000 C   0  0
   34.5000   -8.5940    0.0000 C   0  0
   33.7850   -8.1820    0.0000 C   0  0
   33.0710   -8.5940    0.0000 C   0  0
   32.3560   -8.1820    0.0000 C   0  0
   31.6420   -8.5940    0.0000 C   0  0
   30.9270   -8.1820    0.0000 C   0  0
   30.2130   -8.5940    0.0000 C   0  0
   29.4980   -8.1820    0.0000 C   0  0
   28.7840   -8.5940    0.0000 C   0  0
   28.0690   -8.1820    0.0000 C   0  0
   27.3550   -8.5940    0.0000 C   0  0
   26.6400   -8.1820    0.0000 C   0  0
   26.6400   -7.3570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:0)

> <Source_Id>
HMDB09585

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16250

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.0180   -4.2080    0.0000 C   0  0
   24.0180   -3.3830    0.0000 C   0  0  1  0  0  0
   23.3040   -2.9710    0.0000 C   0  0
   23.3040   -4.6210    0.0000 O   0  0
   22.5890   -3.3830    0.0000 O   0  0
   24.7330   -2.9710    0.0000 O   0  0
   23.3040   -5.4460    0.0000 P   0  0
   24.1290   -5.4460    0.0000 O   0  0
   22.4790   -5.4460    0.0000 O   0  0
   23.3040   -6.2710    0.0000 O   0  0
   22.5890   -6.6830    0.0000 C   0  0
   22.5890   -7.5080    0.0000 C   0  0
   21.8750   -7.9210    0.0000 N   0  0
   17.5880   -4.6210    0.0000 C   0  0
   18.3020   -4.2080    0.0000 C   0  0
   19.0170   -4.6210    0.0000 C   0  0
   19.0170   -5.4460    0.0000 C   0  0
   19.7310   -5.8580    0.0000 C   0  0
   19.7310   -6.6830    0.0000 C   0  0
   19.0170   -7.0960    0.0000 C   0  0
   18.3020   -6.6830    0.0000 C   0  0
   17.5880   -7.0960    0.0000 C   0  0
   16.8740   -6.6830    0.0000 C   0  0
   16.8740   -5.8580    0.0000 C   0  0
   16.1590   -5.4460    0.0000 C   0  0
   16.1590   -4.6210    0.0000 C   0  0
   16.8740   -4.2080    0.0000 C   0  0
   16.8740   -3.3830    0.0000 C   0  0
   17.5880   -2.9710    0.0000 C   0  0
   18.3020   -3.3830    0.0000 C   0  0
   19.0170   -2.9710    0.0000 C   0  0
   19.7310   -3.3830    0.0000 C   0  0
   20.4460   -2.9710    0.0000 C   0  0
   21.1600   -3.3830    0.0000 C   0  0
   21.8750   -2.9710    0.0000 C   0  0
   21.8750   -2.1460    0.0000 O   0  0
   31.1630    0.7420    0.0000 C   0  0
   31.8770    0.3290    0.0000 C   0  0
   31.8770   -0.4960    0.0000 C   0  0
   32.5920   -0.9080    0.0000 C   0  0
   32.5920   -1.7330    0.0000 C   0  0
   33.3060   -2.1460    0.0000 C   0  0
   33.3060   -2.9710    0.0000 C   0  0
   32.5920   -3.3830    0.0000 C   0  0
   31.8770   -2.9710    0.0000 C   0  0
   31.1630   -3.3830    0.0000 C   0  0
   30.4480   -2.9710    0.0000 C   0  0
   29.7340   -3.3830    0.0000 C   0  0
   29.0200   -2.9710    0.0000 C   0  0
   28.3050   -3.3830    0.0000 C   0  0
   27.5900   -2.9710    0.0000 C   0  0
   26.8760   -3.3830    0.0000 C   0  0
   26.1620   -2.9710    0.0000 C   0  0
   25.4470   -3.3830    0.0000 C   0  0
   25.4470   -4.2080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:1(11Z))

> <Source_Id>
HMDB09586

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16251

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.6870   -4.1960    0.0000 C   0  0
   23.6870   -3.3710    0.0000 C   0  0  1  0  0  0
   22.9720   -2.9580    0.0000 C   0  0
   22.9720   -4.6080    0.0000 O   0  0
   22.2580   -3.3710    0.0000 O   0  0
   24.4010   -2.9580    0.0000 O   0  0
   22.9720   -5.4330    0.0000 P   0  0
   23.7970   -5.4330    0.0000 O   0  0
   22.1470   -5.4330    0.0000 O   0  0
   22.9720   -6.2580    0.0000 O   0  0
   22.2580   -6.6710    0.0000 C   0  0
   22.2580   -7.4960    0.0000 C   0  0
   21.5430   -7.9080    0.0000 N   0  0
   17.2560   -4.6080    0.0000 C   0  0
   17.9710   -4.1960    0.0000 C   0  0
   18.6850   -4.6080    0.0000 C   0  0
   18.6850   -5.4330    0.0000 C   0  0
   19.4000   -5.8460    0.0000 C   0  0
   19.4000   -6.6710    0.0000 C   0  0
   18.6850   -7.0830    0.0000 C   0  0
   17.9710   -6.6710    0.0000 C   0  0
   17.2560   -7.0830    0.0000 C   0  0
   16.5420   -6.6710    0.0000 C   0  0
   16.5420   -5.8460    0.0000 C   0  0
   15.8280   -5.4330    0.0000 C   0  0
   15.8280   -4.6080    0.0000 C   0  0
   16.5420   -4.1960    0.0000 C   0  0
   16.5420   -3.3710    0.0000 C   0  0
   17.2560   -2.9580    0.0000 C   0  0
   17.9710   -3.3710    0.0000 C   0  0
   18.6850   -2.9580    0.0000 C   0  0
   19.4000   -3.3710    0.0000 C   0  0
   20.1140   -2.9580    0.0000 C   0  0
   20.8290   -3.3710    0.0000 C   0  0
   21.5430   -2.9580    0.0000 C   0  0
   21.5430   -2.1330    0.0000 O   0  0
   28.6880    1.9920    0.0000 C   0  0
   29.4020    1.5790    0.0000 C   0  0
   29.4020    0.7540    0.0000 C   0  0
   30.1170    0.3420    0.0000 C   0  0
   30.1170   -0.4830    0.0000 C   0  0
   30.8310   -0.8960    0.0000 C   0  0
   30.8310   -1.7210    0.0000 C   0  0
   31.5460   -2.1330    0.0000 C   0  0
   31.5460   -2.9580    0.0000 C   0  0
   30.8310   -3.3710    0.0000 C   0  0
   30.1170   -2.9580    0.0000 C   0  0
   29.4020   -3.3710    0.0000 C   0  0
   28.6880   -2.9580    0.0000 C   0  0
   27.9740   -3.3710    0.0000 C   0  0
   27.2590   -2.9580    0.0000 C   0  0
   26.5450   -3.3710    0.0000 C   0  0
   25.8300   -2.9580    0.0000 C   0  0
   25.1160   -3.3710    0.0000 C   0  0
   25.1160   -4.1960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:1(9Z))

> <Source_Id>
HMDB09587

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16252

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.8410   -4.2600    0.0000 C   0  0
   23.8410   -3.4340    0.0000 C   0  0  1  0  0  0
   23.1270   -3.0220    0.0000 C   0  0
   23.1270   -4.6720    0.0000 O   0  0
   22.4120   -3.4340    0.0000 O   0  0
   24.5560   -3.0220    0.0000 O   0  0
   23.1270   -5.4970    0.0000 P   0  0
   23.9520   -5.4970    0.0000 O   0  0
   22.3020   -5.4970    0.0000 O   0  0
   23.1270   -6.3220    0.0000 O   0  0
   22.4120   -6.7340    0.0000 C   0  0
   22.4120   -7.5600    0.0000 C   0  0
   21.6980   -7.9720    0.0000 N   0  0
   17.4110   -4.6720    0.0000 C   0  0
   18.1260   -4.2600    0.0000 C   0  0
   18.8400   -4.6720    0.0000 C   0  0
   18.8400   -5.4970    0.0000 C   0  0
   19.5550   -5.9100    0.0000 C   0  0
   19.5550   -6.7340    0.0000 C   0  0
   18.8400   -7.1470    0.0000 C   0  0
   18.1260   -6.7340    0.0000 C   0  0
   17.4110   -7.1470    0.0000 C   0  0
   16.6970   -6.7340    0.0000 C   0  0
   16.6970   -5.9100    0.0000 C   0  0
   15.9820   -5.4970    0.0000 C   0  0
   15.9820   -4.6720    0.0000 C   0  0
   16.6970   -4.2600    0.0000 C   0  0
   16.6970   -3.4340    0.0000 C   0  0
   17.4110   -3.0220    0.0000 C   0  0
   18.1260   -3.4340    0.0000 C   0  0
   18.8400   -3.0220    0.0000 C   0  0
   19.5550   -3.4340    0.0000 C   0  0
   20.2690   -3.0220    0.0000 C   0  0
   20.9840   -3.4340    0.0000 C   0  0
   21.6980   -3.0220    0.0000 C   0  0
   21.6980   -2.1970    0.0000 O   0  0
   28.8430   -0.5470    0.0000 C   0  0
   29.5570   -0.9600    0.0000 C   0  0
   30.2720   -0.5470    0.0000 C   0  0
   30.9860   -0.9600    0.0000 C   0  0
   31.7010   -0.5470    0.0000 C   0  0
   32.4150   -0.9600    0.0000 C   0  0
   32.4150   -1.7840    0.0000 C   0  0
   31.7010   -2.1970    0.0000 C   0  0
   31.7010   -3.0220    0.0000 C   0  0
   30.9860   -3.4340    0.0000 C   0  0
   30.2720   -3.0220    0.0000 C   0  0
   29.5570   -3.4340    0.0000 C   0  0
   28.8430   -3.0220    0.0000 C   0  0
   28.1280   -3.4340    0.0000 C   0  0
   27.4140   -3.0220    0.0000 C   0  0
   26.6990   -3.4340    0.0000 C   0  0
   25.9850   -3.0220    0.0000 C   0  0
   25.2700   -3.4340    0.0000 C   0  0
   25.2700   -4.2600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09588

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16253

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.2340   -4.6830    0.0000 C   0  0
   25.2340   -5.5080    0.0000 C   0  0  1  0  0  0
   24.5190   -5.9200    0.0000 C   0  0
   25.9480   -4.2700    0.0000 O   0  0
   23.8050   -5.5080    0.0000 O   0  0
   25.9480   -5.9200    0.0000 O   0  0
   25.9480   -3.4450    0.0000 P   0  0
   26.7730   -3.4450    0.0000 O   0  0
   25.1230   -3.4450    0.0000 O   0  0
   25.9480   -2.6200    0.0000 O   0  0
   26.6620   -2.2080    0.0000 C   0  0
   26.6620   -1.3830    0.0000 C   0  0
   27.3770   -0.9700    0.0000 N   0  0
   16.6600   -0.5580    0.0000 C   0  0
   17.3740   -0.9700    0.0000 C   0  0
   18.0890   -0.5580    0.0000 C   0  0
   18.8030   -0.9700    0.0000 C   0  0
   19.5180   -0.5580    0.0000 C   0  0
   20.2320   -0.9700    0.0000 C   0  0
   20.2320   -1.7950    0.0000 C   0  0
   19.5180   -2.2080    0.0000 C   0  0
   19.5180   -3.0330    0.0000 C   0  0
   18.8030   -3.4450    0.0000 C   0  0
   18.0890   -3.0330    0.0000 C   0  0
   17.3740   -3.4450    0.0000 C   0  0
   17.3740   -4.2700    0.0000 C   0  0
   18.0890   -4.6830    0.0000 C   0  0
   18.0890   -5.5080    0.0000 C   0  0
   18.8030   -5.9200    0.0000 C   0  0
   19.5180   -5.5080    0.0000 C   0  0
   20.2320   -5.9200    0.0000 C   0  0
   20.9470   -5.5080    0.0000 C   0  0
   21.6610   -5.9200    0.0000 C   0  0
   22.3760   -5.5080    0.0000 C   0  0
   23.0900   -5.9200    0.0000 C   0  0
   23.0900   -6.7450    0.0000 O   0  0
   28.0910   -4.6830    0.0000 C   0  0
   28.8060   -4.2700    0.0000 C   0  0
   28.8060   -3.4450    0.0000 C   0  0
   29.5200   -3.0330    0.0000 C   0  0
   29.5200   -2.2080    0.0000 C   0  0
   30.2350   -1.7950    0.0000 C   0  0
   30.9490   -2.2080    0.0000 C   0  0
   30.9490   -3.0330    0.0000 C   0  0
   31.6640   -3.4450    0.0000 C   0  0
   31.6640   -4.2700    0.0000 C   0  0
   30.9490   -4.6830    0.0000 C   0  0
   30.9490   -5.5080    0.0000 C   0  0
   30.2350   -5.9200    0.0000 C   0  0
   29.5200   -5.5080    0.0000 C   0  0
   28.8060   -5.9200    0.0000 C   0  0
   28.0910   -5.5080    0.0000 C   0  0
   27.3770   -5.9200    0.0000 C   0  0
   26.6620   -5.5080    0.0000 C   0  0
   26.6620   -4.6830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09589

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16254

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   23.8410   -4.1650    0.0000 C   0  0
   23.8410   -3.3400    0.0000 C   0  0  1  0  0  0
   23.1270   -2.9270    0.0000 C   0  0
   23.1270   -4.5770    0.0000 O   0  0
   22.4120   -3.3400    0.0000 O   0  0
   24.5560   -2.9270    0.0000 O   0  0
   23.1270   -5.4020    0.0000 P   0  0
   23.9520   -5.4020    0.0000 O   0  0
   22.3020   -5.4020    0.0000 O   0  0
   23.1270   -6.2270    0.0000 O   0  0
   22.4120   -6.6400    0.0000 C   0  0
   22.4120   -7.4650    0.0000 C   0  0
   21.6980   -7.8770    0.0000 N   0  0
   17.4110   -4.5770    0.0000 C   0  0
   18.1260   -4.1650    0.0000 C   0  0
   18.8400   -4.5770    0.0000 C   0  0
   18.8400   -5.4020    0.0000 C   0  0
   19.5550   -5.8150    0.0000 C   0  0
   19.5550   -6.6400    0.0000 C   0  0
   18.8400   -7.0520    0.0000 C   0  0
   18.1260   -6.6400    0.0000 C   0  0
   17.4110   -7.0520    0.0000 C   0  0
   16.6970   -6.6400    0.0000 C   0  0
   16.6970   -5.8150    0.0000 C   0  0
   15.9820   -5.4020    0.0000 C   0  0
   15.9820   -4.5770    0.0000 C   0  0
   16.6970   -4.1650    0.0000 C   0  0
   16.6970   -3.3400    0.0000 C   0  0
   17.4110   -2.9270    0.0000 C   0  0
   18.1260   -3.3400    0.0000 C   0  0
   18.8400   -2.9270    0.0000 C   0  0
   19.5550   -3.3400    0.0000 C   0  0
   20.2690   -2.9270    0.0000 C   0  0
   20.9840   -3.3400    0.0000 C   0  0
   21.6980   -2.9270    0.0000 C   0  0
   21.6980   -2.1020    0.0000 O   0  0
   29.5570    0.7850    0.0000 C   0  0
   30.2720    0.3730    0.0000 C   0  0
   30.9860    0.7850    0.0000 C   0  0
   31.7010    0.3730    0.0000 C   0  0
   31.7010   -0.4520    0.0000 C   0  0
   32.4150   -0.8650    0.0000 C   0  0
   32.4150   -1.6900    0.0000 C   0  0
   31.7010   -2.1020    0.0000 C   0  0
   31.7010   -2.9270    0.0000 C   0  0
   30.9860   -3.3400    0.0000 C   0  0
   30.2720   -2.9270    0.0000 C   0  0
   29.5570   -3.3400    0.0000 C   0  0
   28.8430   -2.9270    0.0000 C   0  0
   28.1280   -3.3400    0.0000 C   0  0
   27.4140   -2.9270    0.0000 C   0  0
   26.6990   -3.3400    0.0000 C   0  0
   25.9850   -2.9270    0.0000 C   0  0
   25.2700   -3.3400    0.0000 C   0  0
   25.2700   -4.1650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16255

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.2340   -4.5740    0.0000 C   0  0
   25.2340   -5.3980    0.0000 C   0  0  1  0  0  0
   24.5190   -5.8110    0.0000 C   0  0
   25.9480   -4.1610    0.0000 O   0  0
   23.8050   -5.3980    0.0000 O   0  0
   25.9480   -5.8110    0.0000 O   0  0
   25.9480   -3.3360    0.0000 P   0  0
   26.7730   -3.3360    0.0000 O   0  0
   25.1230   -3.3360    0.0000 O   0  0
   25.9480   -2.5110    0.0000 O   0  0
   26.6620   -2.0980    0.0000 C   0  0
   26.6620   -1.2740    0.0000 C   0  0
   27.3770   -0.8610    0.0000 N   0  0
   16.6600   -0.4480    0.0000 C   0  0
   17.3740   -0.8610    0.0000 C   0  0
   18.0890   -0.4480    0.0000 C   0  0
   18.8030   -0.8610    0.0000 C   0  0
   19.5180   -0.4480    0.0000 C   0  0
   20.2320   -0.8610    0.0000 C   0  0
   20.2320   -1.6860    0.0000 C   0  0
   19.5180   -2.0980    0.0000 C   0  0
   19.5180   -2.9240    0.0000 C   0  0
   18.8030   -3.3360    0.0000 C   0  0
   18.0890   -2.9240    0.0000 C   0  0
   17.3740   -3.3360    0.0000 C   0  0
   17.3740   -4.1610    0.0000 C   0  0
   18.0890   -4.5740    0.0000 C   0  0
   18.0890   -5.3980    0.0000 C   0  0
   18.8030   -5.8110    0.0000 C   0  0
   19.5180   -5.3980    0.0000 C   0  0
   20.2320   -5.8110    0.0000 C   0  0
   20.9470   -5.3980    0.0000 C   0  0
   21.6610   -5.8110    0.0000 C   0  0
   22.3760   -5.3980    0.0000 C   0  0
   23.0900   -5.8110    0.0000 C   0  0
   23.0900   -6.6360    0.0000 O   0  0
   27.3770   -3.3360    0.0000 C   0  0
   28.0910   -2.9240    0.0000 C   0  0
   28.0910   -2.0980    0.0000 C   0  0
   28.8060   -1.6860    0.0000 C   0  0
   29.5200   -2.0980    0.0000 C   0  0
   30.2350   -1.6860    0.0000 C   0  0
   30.9490   -2.0980    0.0000 C   0  0
   30.9490   -2.9240    0.0000 C   0  0
   31.6640   -3.3360    0.0000 C   0  0
   31.6640   -4.1610    0.0000 C   0  0
   30.9490   -4.5740    0.0000 C   0  0
   30.9490   -5.3980    0.0000 C   0  0
   30.2350   -5.8110    0.0000 C   0  0
   29.5200   -5.3980    0.0000 C   0  0
   28.8060   -5.8110    0.0000 C   0  0
   28.0910   -5.3980    0.0000 C   0  0
   27.3770   -5.8110    0.0000 C   0  0
   26.6620   -5.3980    0.0000 C   0  0
   26.6620   -4.5740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09591

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16256

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.3440   -7.6120    0.0000 C   0  0
   25.3440   -8.4370    0.0000 C   0  0  1  0  0  0
   24.6300   -8.8500    0.0000 C   0  0
   26.0590   -7.2000    0.0000 O   0  0
   23.9160   -8.4370    0.0000 O   0  0
   26.0590   -8.8500    0.0000 O   0  0
   26.0590   -6.3750    0.0000 P   0  0
   25.2340   -6.3750    0.0000 O   0  0
   26.8840   -6.3750    0.0000 O   0  0
   26.0590   -5.5500    0.0000 O   0  0
   26.7730   -5.1370    0.0000 C   0  0
   26.7730   -4.3120    0.0000 C   0  0
   27.4880   -3.9000    0.0000 N   0  0
   16.7710  -13.3870    0.0000 C   0  0
   17.4850  -13.8000    0.0000 C   0  0
   18.2000  -13.3870    0.0000 C   0  0
   18.9140  -13.8000    0.0000 C   0  0
   19.6290  -13.3870    0.0000 C   0  0
   20.3430  -13.8000    0.0000 C   0  0
   21.0580  -13.3870    0.0000 C   0  0
   21.0580  -12.5620    0.0000 C   0  0
   21.7720  -12.1500    0.0000 C   0  0
   21.7720  -11.3250    0.0000 C   0  0
   21.0580  -10.9120    0.0000 C   0  0
   20.3430  -11.3250    0.0000 C   0  0
   19.6290  -10.9120    0.0000 C   0  0
   19.6290  -10.0870    0.0000 C   0  0
   18.9140   -9.6750    0.0000 C   0  0
   18.9140   -8.8500    0.0000 C   0  0
   19.6290   -8.4370    0.0000 C   0  0
   20.3430   -8.8500    0.0000 C   0  0
   21.0580   -8.4370    0.0000 C   0  0
   21.7720   -8.8500    0.0000 C   0  0
   22.4870   -8.4370    0.0000 C   0  0
   23.2010   -8.8500    0.0000 C   0  0
   23.2010   -9.6750    0.0000 O   0  0
   40.3480   -8.8500    0.0000 C   0  0
   39.6340   -8.4370    0.0000 C   0  0
   38.9190   -8.8500    0.0000 C   0  0
   38.2050   -8.4370    0.0000 C   0  0
   37.4900   -8.8500    0.0000 C   0  0
   36.7760   -8.4370    0.0000 C   0  0
   36.0620   -8.8500    0.0000 C   0  0
   35.3470   -8.4370    0.0000 C   0  0
   34.6330   -8.8500    0.0000 C   0  0
   33.9180   -8.4370    0.0000 C   0  0
   33.2040   -8.8500    0.0000 C   0  0
   32.4890   -8.4370    0.0000 C   0  0
   31.7750   -8.8500    0.0000 C   0  0
   31.0600   -8.4370    0.0000 C   0  0
   30.3460   -8.8500    0.0000 C   0  0
   29.6310   -8.4370    0.0000 C   0  0
   28.9170   -8.8500    0.0000 C   0  0
   28.2020   -8.4370    0.0000 C   0  0
   27.4880   -8.8500    0.0000 C   0  0
   26.7730   -8.4370    0.0000 C   0  0
   26.7730   -7.6120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:0)

> <Source_Id>
HMDB09592

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16257

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   23.8330   -3.9410    0.0000 C   0  0
   23.8330   -3.1160    0.0000 C   0  0  1  0  0  0
   23.1190   -2.7040    0.0000 C   0  0
   23.1190   -4.3540    0.0000 O   0  0
   22.4040   -3.1160    0.0000 O   0  0
   24.5480   -2.7040    0.0000 O   0  0
   23.1190   -5.1790    0.0000 P   0  0
   23.9440   -5.1790    0.0000 O   0  0
   22.2940   -5.1790    0.0000 O   0  0
   23.1190   -6.0040    0.0000 O   0  0
   22.4040   -6.4160    0.0000 C   0  0
   22.4040   -7.2410    0.0000 C   0  0
   21.6900   -7.6540    0.0000 N   0  0
   17.4030   -4.3540    0.0000 C   0  0
   18.1180   -3.9410    0.0000 C   0  0
   18.8320   -4.3540    0.0000 C   0  0
   18.8320   -5.1790    0.0000 C   0  0
   19.5470   -5.5910    0.0000 C   0  0
   19.5470   -6.4160    0.0000 C   0  0
   18.8320   -6.8290    0.0000 C   0  0
   18.1180   -6.4160    0.0000 C   0  0
   17.4030   -6.8290    0.0000 C   0  0
   16.6890   -6.4160    0.0000 C   0  0
   16.6890   -5.5910    0.0000 C   0  0
   15.9740   -5.1790    0.0000 C   0  0
   15.9740   -4.3540    0.0000 C   0  0
   16.6890   -3.9410    0.0000 C   0  0
   16.6890   -3.1160    0.0000 C   0  0
   17.4030   -2.7040    0.0000 C   0  0
   18.1180   -3.1160    0.0000 C   0  0
   18.8320   -2.7040    0.0000 C   0  0
   19.5470   -3.1160    0.0000 C   0  0
   20.2610   -2.7040    0.0000 C   0  0
   20.9760   -3.1160    0.0000 C   0  0
   21.6900   -2.7040    0.0000 C   0  0
   21.6900   -1.8790    0.0000 O   0  0
   30.2640    2.2460    0.0000 C   0  0
   30.9780    1.8340    0.0000 C   0  0
   30.9780    1.0090    0.0000 C   0  0
   31.6930    0.5960    0.0000 C   0  0
   31.6930   -0.2290    0.0000 C   0  0
   32.4070   -0.6410    0.0000 C   0  0
   32.4070   -1.4660    0.0000 C   0  0
   33.1220   -1.8790    0.0000 C   0  0
   33.1220   -2.7040    0.0000 C   0  0
   32.4070   -3.1160    0.0000 C   0  0
   31.6930   -2.7040    0.0000 C   0  0
   30.9780   -3.1160    0.0000 C   0  0
   30.2640   -2.7040    0.0000 C   0  0
   29.5490   -3.1160    0.0000 C   0  0
   28.8350   -2.7040    0.0000 C   0  0
   28.1200   -3.1160    0.0000 C   0  0
   27.4060   -2.7040    0.0000 C   0  0
   26.6910   -3.1160    0.0000 C   0  0
   25.9770   -2.7040    0.0000 C   0  0
   25.2620   -3.1160    0.0000 C   0  0
   25.2620   -3.9410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))

> <Source_Id>
HMDB09593

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16258

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   24.1080   -3.7400    0.0000 C   0  0
   24.1080   -2.9150    0.0000 C   0  0  1  0  0  0
   23.3940   -2.5020    0.0000 C   0  0
   23.3940   -4.1520    0.0000 O   0  0
   22.6790   -2.9150    0.0000 O   0  0
   24.8230   -2.5020    0.0000 O   0  0
   23.3940   -4.9770    0.0000 P   0  0
   24.2190   -4.9770    0.0000 O   0  0
   22.5690   -4.9770    0.0000 O   0  0
   23.3940   -5.8020    0.0000 O   0  0
   22.6790   -6.2150    0.0000 C   0  0
   22.6790   -7.0400    0.0000 C   0  0
   21.9650   -7.4520    0.0000 N   0  0
   17.6780   -4.1520    0.0000 C   0  0
   18.3930   -3.7400    0.0000 C   0  0
   19.1070   -4.1520    0.0000 C   0  0
   19.1070   -4.9770    0.0000 C   0  0
   19.8220   -5.3900    0.0000 C   0  0
   19.8220   -6.2150    0.0000 C   0  0
   19.1070   -6.6270    0.0000 C   0  0
   18.3930   -6.2150    0.0000 C   0  0
   17.6780   -6.6270    0.0000 C   0  0
   16.9640   -6.2150    0.0000 C   0  0
   16.9640   -5.3900    0.0000 C   0  0
   16.2490   -4.9770    0.0000 C   0  0
   16.2490   -4.1520    0.0000 C   0  0
   16.9640   -3.7400    0.0000 C   0  0
   16.9640   -2.9150    0.0000 C   0  0
   17.6780   -2.5020    0.0000 C   0  0
   18.3930   -2.9150    0.0000 C   0  0
   19.1070   -2.5020    0.0000 C   0  0
   19.8220   -2.9150    0.0000 C   0  0
   20.5360   -2.5020    0.0000 C   0  0
   21.2500   -2.9150    0.0000 C   0  0
   21.9650   -2.5020    0.0000 C   0  0
   21.9650   -1.6770    0.0000 O   0  0
   31.9680   -0.0270    0.0000 C   0  0
   32.6820   -0.4400    0.0000 C   0  0
   33.3960   -0.0270    0.0000 C   0  0
   34.1110   -0.4400    0.0000 C   0  0
   34.8250   -0.0270    0.0000 C   0  0
   35.5400   -0.4400    0.0000 C   0  0
   35.5400   -1.2650    0.0000 C   0  0
   34.8250   -1.6770    0.0000 C   0  0
   34.8250   -2.5020    0.0000 C   0  0
   34.1110   -2.9150    0.0000 C   0  0
   33.3960   -2.5020    0.0000 C   0  0
   32.6820   -2.9150    0.0000 C   0  0
   31.9680   -2.5020    0.0000 C   0  0
   31.2530   -2.9150    0.0000 C   0  0
   30.5390   -2.5020    0.0000 C   0  0
   29.8240   -2.9150    0.0000 C   0  0
   29.1100   -2.5020    0.0000 C   0  0
   28.3950   -2.9150    0.0000 C   0  0
   27.6810   -2.5020    0.0000 C   0  0
   26.9660   -2.9150    0.0000 C   0  0
   26.2520   -2.5020    0.0000 C   0  0
   25.5370   -2.9150    0.0000 C   0  0
   25.5370   -3.7400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))
PE(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09594
HMDB09601

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16259

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.9150   -4.9960    0.0000 C   0  0
   15.1690   -5.3490    0.0000 C   0  0  1  0  0  0
   14.4910   -4.8790    0.0000 C   0  0
   16.5930   -5.4660    0.0000 O   0  0
   13.7450   -5.2320    0.0000 O   0  0
   15.1010   -6.1710    0.0000 O   0  0
   17.3390   -5.1140    0.0000 P   0  0
   17.6920   -5.8600    0.0000 O   0  0
   16.9870   -4.3680    0.0000 O   0  0
   18.0850   -4.7620    0.0000 O   0  0
   18.7630   -5.2320    0.0000 C   0  0
   19.5090   -4.8790    0.0000 C   0  0
   20.1870   -5.3490    0.0000 N   0  0
    8.6590   -6.0540    0.0000 C   0  0
    9.4050   -5.7010    0.0000 C   0  0
   10.0830   -6.1710    0.0000 C   0  0
   10.0150   -6.9930    0.0000 C   0  0
   10.6930   -7.4630    0.0000 C   0  0
   10.6260   -8.2850    0.0000 C   0  0
    9.8800   -8.6380    0.0000 C   0  0
    9.2010   -8.1680    0.0000 C   0  0
    8.4550   -8.5200    0.0000 C   0  0
    7.7770   -8.0500    0.0000 C   0  0
    7.8450   -7.2280    0.0000 C   0  0
    7.1670   -6.7580    0.0000 C   0  0
    7.2350   -5.9360    0.0000 C   0  0
    7.9810   -5.5840    0.0000 C   0  0
    8.0490   -4.7620    0.0000 C   0  0
    8.7940   -4.4090    0.0000 C   0  0
    9.4730   -4.8790    0.0000 C   0  0
   10.2190   -4.5270    0.0000 C   0  0
   10.8970   -4.9960    0.0000 C   0  0
   11.6430   -4.6440    0.0000 C   0  0
   12.3210   -5.1140    0.0000 C   0  0
   13.0670   -4.7620    0.0000 C   0  0
   13.1350   -3.9390    0.0000 O   0  0
   21.2050  -10.4000    0.0000 C   0  0
   20.4590  -10.7520    0.0000 C   0  0
   19.7800  -10.2820    0.0000 C   0  0
   19.0340  -10.6340    0.0000 C   0  0
   18.3560  -10.1650    0.0000 C   0  0
   17.6100  -10.5170    0.0000 C   0  0
   16.9320  -10.0470    0.0000 C   0  0
   16.1860  -10.4000    0.0000 C   0  0
   16.1190  -11.2220    0.0000 C   0  0
   15.3720  -11.5740    0.0000 C   0  0
   14.6940  -11.1040    0.0000 C   0  0
   13.9480  -11.4570    0.0000 C   0  0
   13.2700  -10.9870    0.0000 C   0  0
   13.3380  -10.1650    0.0000 C   0  0
   12.6600   -9.6950    0.0000 C   0  0
   12.7280   -8.8730    0.0000 C   0  0
   13.4740   -8.5200    0.0000 C   0  0
   13.5420   -7.6980    0.0000 C   0  0
   14.2880   -7.3460    0.0000 C   0  0
   14.3550   -6.5240    0.0000 C   0  0
   13.6770   -6.0540    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09595

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16260

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.3420   -4.8730    0.0000 C   0  0
   15.5960   -5.2260    0.0000 C   0  0  1  0  0  0
   14.9180   -4.7560    0.0000 C   0  0
   17.0200   -5.3430    0.0000 O   0  0
   14.1720   -5.1080    0.0000 O   0  0
   15.5280   -6.0480    0.0000 O   0  0
   17.7660   -4.9910    0.0000 P   0  0
   18.1180   -5.7370    0.0000 O   0  0
   17.4140   -4.2450    0.0000 O   0  0
   18.5120   -4.6380    0.0000 O   0  0
   19.1900   -5.1080    0.0000 C   0  0
   19.9360   -4.7560    0.0000 C   0  0
   20.6140   -5.2260    0.0000 N   0  0
    9.0860   -5.9300    0.0000 C   0  0
    9.8320   -5.5780    0.0000 C   0  0
   10.5100   -6.0480    0.0000 C   0  0
   10.4420   -6.8700    0.0000 C   0  0
   11.1200   -7.3400    0.0000 C   0  0
   11.0520   -8.1620    0.0000 C   0  0
   10.3060   -8.5150    0.0000 C   0  0
    9.6280   -8.0450    0.0000 C   0  0
    8.8820   -8.3970    0.0000 C   0  0
    8.2040   -7.9270    0.0000 C   0  0
    8.2720   -7.1050    0.0000 C   0  0
    7.5940   -6.6350    0.0000 C   0  0
    7.6620   -5.8130    0.0000 C   0  0
    8.4070   -5.4610    0.0000 C   0  0
    8.4750   -4.6380    0.0000 C   0  0
    9.2210   -4.2860    0.0000 C   0  0
    9.8990   -4.7560    0.0000 C   0  0
   10.6450   -4.4040    0.0000 C   0  0
   11.3240   -4.8730    0.0000 C   0  0
   12.0690   -4.5210    0.0000 C   0  0
   12.7480   -4.9910    0.0000 C   0  0
   13.4940   -4.6380    0.0000 C   0  0
   13.5610   -3.8160    0.0000 O   0  0
   14.5110   -9.6890    0.0000 C   0  0
   14.5790   -8.8670    0.0000 C   0  0
   15.3240   -8.5150    0.0000 C   0  0
   16.0030   -8.9840    0.0000 C   0  0
   16.7490   -8.6320    0.0000 C   0  0
   17.4270   -9.1020    0.0000 C   0  0
   17.3590   -9.9240    0.0000 C   0  0
   16.6130  -10.2760    0.0000 C   0  0
   16.5450  -11.0990    0.0000 C   0  0
   15.7990  -11.4510    0.0000 C   0  0
   15.1210  -10.9810    0.0000 C   0  0
   14.3750  -11.3340    0.0000 C   0  0
   13.6970  -10.8640    0.0000 C   0  0
   13.7650  -10.0420    0.0000 C   0  0
   13.0870   -9.5720    0.0000 C   0  0
   13.1540   -8.7500    0.0000 C   0  0
   13.9000   -8.3970    0.0000 C   0  0
   13.9680   -7.5750    0.0000 C   0  0
   14.7140   -7.2220    0.0000 C   0  0
   14.7820   -6.4000    0.0000 C   0  0
   14.1040   -5.9300    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09596

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16261

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.3660   -4.9250    0.0000 C   0  0
   25.3660   -5.7500    0.0000 C   0  0  1  0  0  0
   24.6510   -6.1620    0.0000 C   0  0
   26.0800   -4.5120    0.0000 O   0  0
   23.9370   -5.7500    0.0000 O   0  0
   26.0800   -6.1620    0.0000 O   0  0
   26.0800   -3.6870    0.0000 P   0  0
   26.9050   -3.6870    0.0000 O   0  0
   25.2550   -3.6870    0.0000 O   0  0
   26.0800   -2.8620    0.0000 O   0  0
   26.7950   -2.4500    0.0000 C   0  0
   26.7950   -1.6250    0.0000 C   0  0
   27.5090   -1.2120    0.0000 N   0  0
   16.7920   -0.8000    0.0000 C   0  0
   17.5070   -1.2120    0.0000 C   0  0
   18.2210   -0.8000    0.0000 C   0  0
   18.9360   -1.2120    0.0000 C   0  0
   19.6500   -0.8000    0.0000 C   0  0
   20.3640   -1.2120    0.0000 C   0  0
   20.3640   -2.0370    0.0000 C   0  0
   19.6500   -2.4500    0.0000 C   0  0
   19.6500   -3.2750    0.0000 C   0  0
   18.9360   -3.6870    0.0000 C   0  0
   18.2210   -3.2750    0.0000 C   0  0
   17.5070   -3.6870    0.0000 C   0  0
   17.5070   -4.5120    0.0000 C   0  0
   18.2210   -4.9250    0.0000 C   0  0
   18.2210   -5.7500    0.0000 C   0  0
   18.9360   -6.1620    0.0000 C   0  0
   19.6500   -5.7500    0.0000 C   0  0
   20.3640   -6.1620    0.0000 C   0  0
   21.0790   -5.7500    0.0000 C   0  0
   21.7930   -6.1620    0.0000 C   0  0
   22.5080   -5.7500    0.0000 C   0  0
   23.2220   -6.1620    0.0000 C   0  0
   23.2220   -6.9870    0.0000 O   0  0
   28.9380   -3.6870    0.0000 C   0  0
   29.6530   -3.2750    0.0000 C   0  0
   29.6530   -2.4500    0.0000 C   0  0
   30.3670   -2.0370    0.0000 C   0  0
   31.0820   -2.4500    0.0000 C   0  0
   31.7960   -2.0370    0.0000 C   0  0
   32.5100   -2.4500    0.0000 C   0  0
   32.5100   -3.2750    0.0000 C   0  0
   33.2250   -3.6870    0.0000 C   0  0
   33.2250   -4.5120    0.0000 C   0  0
   32.5100   -4.9250    0.0000 C   0  0
   32.5100   -5.7500    0.0000 C   0  0
   31.7960   -6.1620    0.0000 C   0  0
   31.0820   -5.7500    0.0000 C   0  0
   30.3670   -6.1620    0.0000 C   0  0
   29.6530   -5.7500    0.0000 C   0  0
   28.9380   -6.1620    0.0000 C   0  0
   28.2240   -5.7500    0.0000 C   0  0
   27.5090   -6.1620    0.0000 C   0  0
   26.7950   -5.7500    0.0000 C   0  0
   26.7950   -4.9250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09597

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16262

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.3420   -4.9790    0.0000 C   0  0
   15.5960   -5.3310    0.0000 C   0  0  1  0  0  0
   14.9180   -4.8620    0.0000 C   0  0
   17.0200   -5.4490    0.0000 O   0  0
   14.1720   -5.2140    0.0000 O   0  0
   15.5280   -6.1540    0.0000 O   0  0
   17.7660   -5.0960    0.0000 P   0  0
   18.1180   -5.8420    0.0000 O   0  0
   17.4140   -4.3500    0.0000 O   0  0
   18.5120   -4.7440    0.0000 O   0  0
   19.1900   -5.2140    0.0000 C   0  0
   19.9360   -4.8620    0.0000 C   0  0
   20.6140   -5.3310    0.0000 N   0  0
    9.0860   -6.0360    0.0000 C   0  0
    9.8320   -5.6840    0.0000 C   0  0
   10.5100   -6.1540    0.0000 C   0  0
   10.4420   -6.9760    0.0000 C   0  0
   11.1200   -7.4460    0.0000 C   0  0
   11.0520   -8.2680    0.0000 C   0  0
   10.3060   -8.6200    0.0000 C   0  0
    9.6280   -8.1500    0.0000 C   0  0
    8.8820   -8.5030    0.0000 C   0  0
    8.2040   -8.0330    0.0000 C   0  0
    8.2720   -7.2110    0.0000 C   0  0
    7.5940   -6.7410    0.0000 C   0  0
    7.6620   -5.9190    0.0000 C   0  0
    8.4070   -5.5660    0.0000 C   0  0
    8.4750   -4.7440    0.0000 C   0  0
    9.2210   -4.3920    0.0000 C   0  0
    9.8990   -4.8620    0.0000 C   0  0
   10.6450   -4.5090    0.0000 C   0  0
   11.3240   -4.9790    0.0000 C   0  0
   12.0690   -4.6270    0.0000 C   0  0
   12.7480   -5.0960    0.0000 C   0  0
   13.4940   -4.7440    0.0000 C   0  0
   13.5610   -3.9220    0.0000 O   0  0
   15.3240   -8.6200    0.0000 C   0  0
   15.3920   -7.7980    0.0000 C   0  0
   16.1380   -7.4460    0.0000 C   0  0
   16.8160   -7.9160    0.0000 C   0  0
   16.7490   -8.7380    0.0000 C   0  0
   17.4270   -9.2080    0.0000 C   0  0
   17.3590  -10.0300    0.0000 C   0  0
   16.6130  -10.3820    0.0000 C   0  0
   16.5450  -11.2040    0.0000 C   0  0
   15.7990  -11.5570    0.0000 C   0  0
   15.1210  -11.0870    0.0000 C   0  0
   14.3750  -11.4390    0.0000 C   0  0
   13.6970  -10.9690    0.0000 C   0  0
   13.7650  -10.1470    0.0000 C   0  0
   13.0870   -9.6770    0.0000 C   0  0
   13.1540   -8.8550    0.0000 C   0  0
   13.9000   -8.5030    0.0000 C   0  0
   13.9680   -7.6810    0.0000 C   0  0
   14.7140   -7.3280    0.0000 C   0  0
   14.7820   -6.5060    0.0000 C   0  0
   14.1040   -6.0360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09598

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16263

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   25.4620   -7.8740    0.0000 C   0  0
   25.4620   -8.7000    0.0000 C   0  0  1  0  0  0
   24.7480   -9.1120    0.0000 C   0  0
   26.1770   -7.4620    0.0000 O   0  0
   24.0330   -8.7000    0.0000 O   0  0
   26.1770   -9.1120    0.0000 O   0  0
   26.1770   -6.6370    0.0000 P   0  0
   25.3520   -6.6370    0.0000 O   0  0
   27.0020   -6.6370    0.0000 O   0  0
   26.1770   -5.8120    0.0000 O   0  0
   26.8910   -5.4000    0.0000 C   0  0
   26.8910   -4.5740    0.0000 C   0  0
   27.6060   -4.1620    0.0000 N   0  0
   16.8880  -13.6500    0.0000 C   0  0
   17.6030  -14.0620    0.0000 C   0  0
   18.3180  -13.6500    0.0000 C   0  0
   19.0320  -14.0620    0.0000 C   0  0
   19.7460  -13.6500    0.0000 C   0  0
   20.4610  -14.0620    0.0000 C   0  0
   21.1750  -13.6500    0.0000 C   0  0
   21.1750  -12.8240    0.0000 C   0  0
   21.8900  -12.4120    0.0000 C   0  0
   21.8900  -11.5870    0.0000 C   0  0
   21.1750  -11.1740    0.0000 C   0  0
   20.4610  -11.5870    0.0000 C   0  0
   19.7460  -11.1740    0.0000 C   0  0
   19.7460  -10.3500    0.0000 C   0  0
   19.0320   -9.9370    0.0000 C   0  0
   19.0320   -9.1120    0.0000 C   0  0
   19.7460   -8.7000    0.0000 C   0  0
   20.4610   -9.1120    0.0000 C   0  0
   21.1750   -8.7000    0.0000 C   0  0
   21.8900   -9.1120    0.0000 C   0  0
   22.6040   -8.7000    0.0000 C   0  0
   23.3190   -9.1120    0.0000 C   0  0
   23.3190   -9.9370    0.0000 O   0  0
   41.8950   -9.1120    0.0000 C   0  0
   41.1800   -8.7000    0.0000 C   0  0
   40.4660   -9.1120    0.0000 C   0  0
   39.7520   -8.7000    0.0000 C   0  0
   39.0370   -9.1120    0.0000 C   0  0
   38.3230   -8.7000    0.0000 C   0  0
   37.6080   -9.1120    0.0000 C   0  0
   36.8940   -8.7000    0.0000 C   0  0
   36.1790   -9.1120    0.0000 C   0  0
   35.4650   -8.7000    0.0000 C   0  0
   34.7500   -9.1120    0.0000 C   0  0
   34.0360   -8.7000    0.0000 C   0  0
   33.3210   -9.1120    0.0000 C   0  0
   32.6070   -8.7000    0.0000 C   0  0
   31.8920   -9.1120    0.0000 C   0  0
   31.1780   -8.7000    0.0000 C   0  0
   30.4640   -9.1120    0.0000 C   0  0
   29.7490   -8.7000    0.0000 C   0  0
   29.0340   -9.1120    0.0000 C   0  0
   28.3200   -8.7000    0.0000 C   0  0
   27.6060   -9.1120    0.0000 C   0  0
   26.8910   -8.7000    0.0000 C   0  0
   26.8910   -7.8740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/22:0)

> <Source_Id>
HMDB09599

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16264

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   23.9640   -3.6800    0.0000 C   0  0
   23.9640   -2.8550    0.0000 C   0  0  1  0  0  0
   23.2500   -2.4430    0.0000 C   0  0
   23.2500   -4.0930    0.0000 O   0  0
   22.5350   -2.8550    0.0000 O   0  0
   24.6780   -2.4430    0.0000 O   0  0
   23.2500   -4.9180    0.0000 P   0  0
   24.0740   -4.9180    0.0000 O   0  0
   22.4240   -4.9180    0.0000 O   0  0
   23.2500   -5.7430    0.0000 O   0  0
   22.5350   -6.1550    0.0000 C   0  0
   22.5350   -6.9800    0.0000 C   0  0
   21.8200   -7.3930    0.0000 N   0  0
   17.5340   -4.0930    0.0000 C   0  0
   18.2480   -3.6800    0.0000 C   0  0
   18.9630   -4.0930    0.0000 C   0  0
   18.9630   -4.9180    0.0000 C   0  0
   19.6770   -5.3300    0.0000 C   0  0
   19.6770   -6.1550    0.0000 C   0  0
   18.9630   -6.5680    0.0000 C   0  0
   18.2480   -6.1550    0.0000 C   0  0
   17.5340   -6.5680    0.0000 C   0  0
   16.8190   -6.1550    0.0000 C   0  0
   16.8190   -5.3300    0.0000 C   0  0
   16.1050   -4.9180    0.0000 C   0  0
   16.1050   -4.0930    0.0000 C   0  0
   16.8190   -3.6800    0.0000 C   0  0
   16.8190   -2.8550    0.0000 C   0  0
   17.5340   -2.4430    0.0000 C   0  0
   18.2480   -2.8550    0.0000 C   0  0
   18.9630   -2.4430    0.0000 C   0  0
   19.6770   -2.8550    0.0000 C   0  0
   20.3920   -2.4430    0.0000 C   0  0
   21.1060   -2.8550    0.0000 C   0  0
   21.8200   -2.4430    0.0000 C   0  0
   21.8200   -1.6180    0.0000 O   0  0
   31.8230    2.5070    0.0000 C   0  0
   32.5380    2.0950    0.0000 C   0  0
   32.5380    1.2700    0.0000 C   0  0
   33.2520    0.8570    0.0000 C   0  0
   33.2520    0.0320    0.0000 C   0  0
   33.9660   -0.3800    0.0000 C   0  0
   33.9660   -1.2050    0.0000 C   0  0
   34.6810   -1.6180    0.0000 C   0  0
   34.6810   -2.4430    0.0000 C   0  0
   33.9660   -2.8550    0.0000 C   0  0
   33.2520   -2.4430    0.0000 C   0  0
   32.5380   -2.8550    0.0000 C   0  0
   31.8230   -2.4430    0.0000 C   0  0
   31.1090   -2.8550    0.0000 C   0  0
   30.3940   -2.4430    0.0000 C   0  0
   29.6800   -2.8550    0.0000 C   0  0
   28.9650   -2.4430    0.0000 C   0  0
   28.2510   -2.8550    0.0000 C   0  0
   27.5360   -2.4430    0.0000 C   0  0
   26.8220   -2.8550    0.0000 C   0  0
   26.1070   -2.4430    0.0000 C   0  0
   25.3930   -2.8550    0.0000 C   0  0
   25.3930   -3.6800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/22:1(13Z))

> <Source_Id>
HMDB09600

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16265

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   23.1180   -3.9850    0.0000 C   0  0
   23.1180   -3.1600    0.0000 C   0  0  1  0  0  0
   22.4040   -2.7470    0.0000 C   0  0
   22.4040   -4.3970    0.0000 O   0  0
   21.6890   -3.1600    0.0000 O   0  0
   23.8330   -2.7470    0.0000 O   0  0
   22.4040   -5.2220    0.0000 P   0  0
   23.2290   -5.2220    0.0000 O   0  0
   21.5790   -5.2220    0.0000 O   0  0
   22.4040   -6.0470    0.0000 O   0  0
   21.6890   -6.4600    0.0000 C   0  0
   21.6890   -7.2850    0.0000 C   0  0
   20.9750   -7.6970    0.0000 N   0  0
   16.6880   -4.3970    0.0000 C   0  0
   17.4030   -3.9850    0.0000 C   0  0
   18.1170   -4.3970    0.0000 C   0  0
   18.1170   -5.2220    0.0000 C   0  0
   18.8320   -5.6350    0.0000 C   0  0
   18.8320   -6.4600    0.0000 C   0  0
   18.1170   -6.8720    0.0000 C   0  0
   17.4030   -6.4600    0.0000 C   0  0
   16.6880   -6.8720    0.0000 C   0  0
   15.9740   -6.4600    0.0000 C   0  0
   15.9740   -5.6350    0.0000 C   0  0
   15.2590   -5.2220    0.0000 C   0  0
   15.2590   -4.3970    0.0000 C   0  0
   15.9740   -3.9850    0.0000 C   0  0
   15.9740   -3.1600    0.0000 C   0  0
   16.6880   -2.7470    0.0000 C   0  0
   17.4030   -3.1600    0.0000 C   0  0
   18.1170   -2.7470    0.0000 C   0  0
   18.8320   -3.1600    0.0000 C   0  0
   19.5460   -2.7470    0.0000 C   0  0
   20.2600   -3.1600    0.0000 C   0  0
   20.9750   -2.7470    0.0000 C   0  0
   20.9750   -1.9220    0.0000 O   0  0
   28.8340   -1.5100    0.0000 C   0  0
   28.1200   -1.9220    0.0000 C   0  0
   27.4050   -1.5100    0.0000 C   0  0
   27.4050   -0.6850    0.0000 C   0  0
   26.6910   -0.2720    0.0000 C   0  0
   26.6910    0.5530    0.0000 C   0  0
   27.4050    0.9650    0.0000 C   0  0
   28.1200    0.5530    0.0000 C   0  0
   28.8340    0.9650    0.0000 C   0  0
   29.5490    0.5530    0.0000 C   0  0
   29.5490   -0.2720    0.0000 C   0  0
   30.2630   -0.6850    0.0000 C   0  0
   30.2630   -1.5100    0.0000 C   0  0
   29.5490   -1.9220    0.0000 C   0  0
   29.5490   -2.7470    0.0000 C   0  0
   28.8340   -3.1600    0.0000 C   0  0
   28.1200   -2.7470    0.0000 C   0  0
   27.4050   -3.1600    0.0000 C   0  0
   26.6910   -2.7470    0.0000 C   0  0
   25.9760   -3.1600    0.0000 C   0  0
   25.2620   -2.7470    0.0000 C   0  0
   24.5470   -3.1600    0.0000 C   0  0
   24.5470   -3.9850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09602

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16266

> <Molecular_Formula>
C49H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.577806

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   14.9340   -4.9330    0.0000 C   0  0
   14.1880   -5.2860    0.0000 C   0  0  1  0  0  0
   13.5100   -4.8160    0.0000 C   0  0
   15.6130   -5.4030    0.0000 O   0  0
   12.7640   -5.1680    0.0000 O   0  0
   14.1210   -6.1080    0.0000 O   0  0
   16.3580   -5.0510    0.0000 P   0  0
   16.7110   -5.7960    0.0000 O   0  0
   16.0060   -4.3050    0.0000 O   0  0
   17.1040   -4.6980    0.0000 O   0  0
   17.7830   -5.1680    0.0000 C   0  0
   18.5290   -4.8160    0.0000 C   0  0
   19.2070   -5.2860    0.0000 N   0  0
    7.6780   -5.9900    0.0000 C   0  0
    8.4240   -5.6380    0.0000 C   0  0
    9.1020   -6.1080    0.0000 C   0  0
    9.0350   -6.9300    0.0000 C   0  0
    9.7130   -7.4000    0.0000 C   0  0
    9.6450   -8.2220    0.0000 C   0  0
    8.8990   -8.5740    0.0000 C   0  0
    8.2210   -8.1040    0.0000 C   0  0
    7.4750   -8.4570    0.0000 C   0  0
    6.7970   -7.9870    0.0000 C   0  0
    6.8640   -7.1650    0.0000 C   0  0
    6.1860   -6.6950    0.0000 C   0  0
    6.2540   -5.8730    0.0000 C   0  0
    7.0000   -5.5200    0.0000 C   0  0
    7.0680   -4.6980    0.0000 C   0  0
    7.8140   -4.3460    0.0000 C   0  0
    8.4920   -4.8160    0.0000 C   0  0
    9.2380   -4.4630    0.0000 C   0  0
    9.9160   -4.9330    0.0000 C   0  0
   10.6620   -4.5810    0.0000 C   0  0
   11.3400   -5.0510    0.0000 C   0  0
   12.0860   -4.6980    0.0000 C   0  0
   12.1540   -3.8760    0.0000 O   0  0
   17.9860  -11.3930    0.0000 C   0  0
   17.2400  -11.7460    0.0000 C   0  0
   17.1720  -12.5680    0.0000 C   0  0
   16.4260  -12.9200    0.0000 C   0  0
   16.3580  -13.7420    0.0000 C   0  0
   15.6130  -14.0950    0.0000 C   0  0
   14.9340  -13.6250    0.0000 C   0  0
   15.0020  -12.8030    0.0000 C   0  0
   14.3240  -12.3330    0.0000 C   0  0
   14.3920  -11.5110    0.0000 C   0  0
   15.1380  -11.1580    0.0000 C   0  0
   15.2060  -10.3360    0.0000 C   0  0
   15.9520   -9.9840    0.0000 C   0  0
   16.6300  -10.4540    0.0000 C   0  0
   17.3760  -10.1010    0.0000 C   0  0
   17.4440   -9.2790    0.0000 C   0  0
   16.7650   -8.8090    0.0000 C   0  0
   16.0200   -9.1620    0.0000 C   0  0
   15.3410   -8.6920    0.0000 C   0  0
   15.4090   -7.8700    0.0000 C   0  0
   14.7310   -7.4000    0.0000 C   0  0
   14.7990   -6.5780    0.0000 C   0  0
   15.5450   -6.2250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09603

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16267

> <Molecular_Formula>
C49H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.562156

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   23.0360   -4.0390    0.0000 C   0  0
   23.0360   -3.2140    0.0000 C   0  0  1  0  0  0
   22.3210   -2.8020    0.0000 C   0  0
   22.3210   -4.4520    0.0000 O   0  0
   21.6070   -3.2140    0.0000 O   0  0
   23.7500   -2.8020    0.0000 O   0  0
   22.3210   -5.2770    0.0000 P   0  0
   23.1460   -5.2770    0.0000 O   0  0
   21.4960   -5.2770    0.0000 O   0  0
   22.3210   -6.1020    0.0000 O   0  0
   21.6070   -6.5140    0.0000 C   0  0
   21.6070   -7.3390    0.0000 C   0  0
   20.8920   -7.7520    0.0000 N   0  0
   16.6060   -4.4520    0.0000 C   0  0
   17.3200   -4.0390    0.0000 C   0  0
   18.0340   -4.4520    0.0000 C   0  0
   18.0340   -5.2770    0.0000 C   0  0
   18.7490   -5.6890    0.0000 C   0  0
   18.7490   -6.5140    0.0000 C   0  0
   18.0340   -6.9270    0.0000 C   0  0
   17.3200   -6.5140    0.0000 C   0  0
   16.6060   -6.9270    0.0000 C   0  0
   15.8910   -6.5140    0.0000 C   0  0
   15.8910   -5.6890    0.0000 C   0  0
   15.1770   -5.2770    0.0000 C   0  0
   15.1770   -4.4520    0.0000 C   0  0
   15.8910   -4.0390    0.0000 C   0  0
   15.8910   -3.2140    0.0000 C   0  0
   16.6060   -2.8020    0.0000 C   0  0
   17.3200   -3.2140    0.0000 C   0  0
   18.0340   -2.8020    0.0000 C   0  0
   18.7490   -3.2140    0.0000 C   0  0
   19.4640   -2.8020    0.0000 C   0  0
   20.1780   -3.2140    0.0000 C   0  0
   20.8920   -2.8020    0.0000 C   0  0
   20.8920   -1.9770    0.0000 O   0  0
   27.3230   -1.5640    0.0000 C   0  0
   26.6080   -1.9770    0.0000 C   0  0
   25.8940   -1.5640    0.0000 C   0  0
   25.8940   -0.7390    0.0000 C   0  0
   26.6080   -0.3270    0.0000 C   0  0
   26.6080    0.4980    0.0000 C   0  0
   27.3230    0.9110    0.0000 C   0  0
   28.0370    0.4980    0.0000 C   0  0
   28.7520    0.9110    0.0000 C   0  0
   29.4660    0.4980    0.0000 C   0  0
   29.4660   -0.3270    0.0000 C   0  0
   30.1800   -0.7390    0.0000 C   0  0
   30.1800   -1.5640    0.0000 C   0  0
   29.4660   -1.9770    0.0000 C   0  0
   29.4660   -2.8020    0.0000 C   0  0
   28.7520   -3.2140    0.0000 C   0  0
   28.0370   -2.8020    0.0000 C   0  0
   27.3230   -3.2140    0.0000 C   0  0
   26.6080   -2.8020    0.0000 C   0  0
   25.8940   -3.2140    0.0000 C   0  0
   25.1790   -2.8020    0.0000 C   0  0
   24.4650   -3.2140    0.0000 C   0  0
   24.4650   -4.0390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09604

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16268

> <Molecular_Formula>
C49H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.562156

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   14.8520   -4.8790    0.0000 C   0  0
   14.1060   -5.2310    0.0000 C   0  0  1  0  0  0
   13.4280   -4.7610    0.0000 C   0  0
   15.5300   -5.3480    0.0000 O   0  0
   12.6820   -5.1140    0.0000 O   0  0
   14.0380   -6.0530    0.0000 O   0  0
   16.2760   -4.9960    0.0000 P   0  0
   16.6280   -5.7420    0.0000 O   0  0
   15.9240   -4.2500    0.0000 O   0  0
   17.0220   -4.6440    0.0000 O   0  0
   17.7000   -5.1140    0.0000 C   0  0
   18.4460   -4.7610    0.0000 C   0  0
   19.1240   -5.2310    0.0000 N   0  0
    7.5960   -5.9360    0.0000 C   0  0
    8.3420   -5.5830    0.0000 C   0  0
    9.0200   -6.0530    0.0000 C   0  0
    8.9520   -6.8750    0.0000 C   0  0
    9.6300   -7.3450    0.0000 C   0  0
    9.5620   -8.1670    0.0000 C   0  0
    8.8160   -8.5200    0.0000 C   0  0
    8.1380   -8.0500    0.0000 C   0  0
    7.3920   -8.4020    0.0000 C   0  0
    6.7140   -7.9320    0.0000 C   0  0
    6.7820   -7.1100    0.0000 C   0  0
    6.1040   -6.6400    0.0000 C   0  0
    6.1720   -5.8180    0.0000 C   0  0
    6.9180   -5.4660    0.0000 C   0  0
    6.9850   -4.6440    0.0000 C   0  0
    7.7310   -4.2910    0.0000 C   0  0
    8.4100   -4.7610    0.0000 C   0  0
    9.1560   -4.4090    0.0000 C   0  0
    9.8340   -4.8790    0.0000 C   0  0
   10.5800   -4.5260    0.0000 C   0  0
   11.2580   -4.9960    0.0000 C   0  0
   12.0040   -4.6440    0.0000 C   0  0
   12.0720   -3.8220    0.0000 O   0  0
   18.5140  -12.6310    0.0000 C   0  0
   17.7680  -12.9830    0.0000 C   0  0
   17.7000  -13.8050    0.0000 C   0  0
   16.9540  -14.1580    0.0000 C   0  0
   16.2760  -13.6880    0.0000 C   0  0
   15.5300  -14.0400    0.0000 C   0  0
   14.8520  -13.5700    0.0000 C   0  0
   14.9200  -12.7480    0.0000 C   0  0
   14.2420  -12.2780    0.0000 C   0  0
   14.3090  -11.4560    0.0000 C   0  0
   15.0550  -11.1040    0.0000 C   0  0
   15.1230  -10.2820    0.0000 C   0  0
   15.8690   -9.9290    0.0000 C   0  0
   16.5470  -10.3990    0.0000 C   0  0
   17.2930  -10.0470    0.0000 C   0  0
   17.3610   -9.2250    0.0000 C   0  0
   16.6830   -8.7550    0.0000 C   0  0
   15.9370   -9.1070    0.0000 C   0  0
   15.2590   -8.6370    0.0000 C   0  0
   15.3270   -7.8150    0.0000 C   0  0
   14.6480   -7.3450    0.0000 C   0  0
   14.7160   -6.5230    0.0000 C   0  0
   15.4620   -6.1710    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09605

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16269

> <Molecular_Formula>
C49H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.546506

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   25.5660   -8.1430    0.0000 C   0  0
   25.5660   -8.9680    0.0000 C   0  0  1  0  0  0
   24.8520   -9.3800    0.0000 C   0  0
   26.2810   -7.7300    0.0000 O   0  0
   24.1370   -8.9680    0.0000 O   0  0
   26.2810   -9.3800    0.0000 O   0  0
   26.2810   -6.9050    0.0000 P   0  0
   25.4560   -6.9050    0.0000 O   0  0
   27.1060   -6.9050    0.0000 O   0  0
   26.2810   -6.0800    0.0000 O   0  0
   26.9950   -5.6680    0.0000 C   0  0
   26.9950   -4.8430    0.0000 C   0  0
   27.7100   -4.4300    0.0000 N   0  0
   16.9920  -13.9180    0.0000 C   0  0
   17.7070  -14.3300    0.0000 C   0  0
   18.4220  -13.9180    0.0000 C   0  0
   19.1360  -14.3300    0.0000 C   0  0
   19.8500  -13.9180    0.0000 C   0  0
   20.5650  -14.3300    0.0000 C   0  0
   21.2790  -13.9180    0.0000 C   0  0
   21.2790  -13.0930    0.0000 C   0  0
   21.9940  -12.6800    0.0000 C   0  0
   21.9940  -11.8550    0.0000 C   0  0
   21.2790  -11.4430    0.0000 C   0  0
   20.5650  -11.8550    0.0000 C   0  0
   19.8500  -11.4430    0.0000 C   0  0
   19.8500  -10.6180    0.0000 C   0  0
   19.1360  -10.2050    0.0000 C   0  0
   19.1360   -9.3800    0.0000 C   0  0
   19.8500   -8.9680    0.0000 C   0  0
   20.5650   -9.3800    0.0000 C   0  0
   21.2790   -8.9680    0.0000 C   0  0
   21.9940   -9.3800    0.0000 C   0  0
   22.7080   -8.9680    0.0000 C   0  0
   23.4230   -9.3800    0.0000 C   0  0
   23.4230  -10.2050    0.0000 O   0  0
   43.4280   -9.3800    0.0000 C   0  0
   42.7140   -8.9680    0.0000 C   0  0
   41.9990   -9.3800    0.0000 C   0  0
   41.2840   -8.9680    0.0000 C   0  0
   40.5700   -9.3800    0.0000 C   0  0
   39.8560   -8.9680    0.0000 C   0  0
   39.1410   -9.3800    0.0000 C   0  0
   38.4270   -8.9680    0.0000 C   0  0
   37.7120   -9.3800    0.0000 C   0  0
   36.9980   -8.9680    0.0000 C   0  0
   36.2830   -9.3800    0.0000 C   0  0
   35.5690   -8.9680    0.0000 C   0  0
   34.8540   -9.3800    0.0000 C   0  0
   34.1400   -8.9680    0.0000 C   0  0
   33.4250   -9.3800    0.0000 C   0  0
   32.7110   -8.9680    0.0000 C   0  0
   31.9960   -9.3800    0.0000 C   0  0
   31.2820   -8.9680    0.0000 C   0  0
   30.5680   -9.3800    0.0000 C   0  0
   29.8530   -8.9680    0.0000 C   0  0
   29.1380   -9.3800    0.0000 C   0  0
   28.4240   -8.9680    0.0000 C   0  0
   27.7100   -9.3800    0.0000 C   0  0
   26.9950   -8.9680    0.0000 C   0  0
   26.9950   -8.1430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/24:0)

> <Source_Id>
HMDB09606

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16270

> <Molecular_Formula>
C51H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.671706

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   24.0800   -3.4130    0.0000 C   0  0
   24.0800   -2.5880    0.0000 C   0  0  1  0  0  0
   23.3650   -2.1760    0.0000 C   0  0
   23.3650   -3.8260    0.0000 O   0  0
   22.6510   -2.5880    0.0000 O   0  0
   24.7940   -2.1760    0.0000 O   0  0
   23.3650   -4.6500    0.0000 P   0  0
   24.1900   -4.6500    0.0000 O   0  0
   22.5400   -4.6500    0.0000 O   0  0
   23.3650   -5.4760    0.0000 O   0  0
   22.6510   -5.8880    0.0000 C   0  0
   22.6510   -6.7130    0.0000 C   0  0
   21.9360   -7.1260    0.0000 N   0  0
   17.6500   -3.8260    0.0000 C   0  0
   18.3640   -3.4130    0.0000 C   0  0
   19.0790   -3.8260    0.0000 C   0  0
   19.0790   -4.6500    0.0000 C   0  0
   19.7930   -5.0630    0.0000 C   0  0
   19.7930   -5.8880    0.0000 C   0  0
   19.0790   -6.3000    0.0000 C   0  0
   18.3640   -5.8880    0.0000 C   0  0
   17.6500   -6.3000    0.0000 C   0  0
   16.9350   -5.8880    0.0000 C   0  0
   16.9350   -5.0630    0.0000 C   0  0
   16.2210   -4.6500    0.0000 C   0  0
   16.2210   -3.8260    0.0000 C   0  0
   16.9350   -3.4130    0.0000 C   0  0
   16.9350   -2.5880    0.0000 C   0  0
   17.6500   -2.1760    0.0000 C   0  0
   18.3640   -2.5880    0.0000 C   0  0
   19.0790   -2.1760    0.0000 C   0  0
   19.7930   -2.5880    0.0000 C   0  0
   20.5080   -2.1760    0.0000 C   0  0
   21.2220   -2.5880    0.0000 C   0  0
   21.9360   -2.1760    0.0000 C   0  0
   21.9360   -1.3500    0.0000 O   0  0
   33.3680    2.7740    0.0000 C   0  0
   34.0820    2.3620    0.0000 C   0  0
   34.0820    1.5370    0.0000 C   0  0
   34.7970    1.1240    0.0000 C   0  0
   34.7970    0.3000    0.0000 C   0  0
   35.5120   -0.1130    0.0000 C   0  0
   35.5120   -0.9380    0.0000 C   0  0
   36.2260   -1.3500    0.0000 C   0  0
   36.2260   -2.1760    0.0000 C   0  0
   35.5120   -2.5880    0.0000 C   0  0
   34.7970   -2.1760    0.0000 C   0  0
   34.0820   -2.5880    0.0000 C   0  0
   33.3680   -2.1760    0.0000 C   0  0
   32.6540   -2.5880    0.0000 C   0  0
   31.9390   -2.1760    0.0000 C   0  0
   31.2250   -2.5880    0.0000 C   0  0
   30.5100   -2.1760    0.0000 C   0  0
   29.7960   -2.5880    0.0000 C   0  0
   29.0810   -2.1760    0.0000 C   0  0
   28.3670   -2.5880    0.0000 C   0  0
   27.6520   -2.1760    0.0000 C   0  0
   26.9380   -2.5880    0.0000 C   0  0
   26.2230   -2.1760    0.0000 C   0  0
   25.5090   -2.5880    0.0000 C   0  0
   25.5090   -3.4130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))

> <Source_Id>
HMDB09607

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16271

> <Molecular_Formula>
C51H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.3660   -5.0310    0.0000 C   0  0
   25.3660   -5.8560    0.0000 C   0  0  1  0  0  0
   24.6510   -6.2680    0.0000 C   0  0
   26.0800   -4.6180    0.0000 O   0  0
   23.9370   -5.8560    0.0000 O   0  0
   26.0800   -6.2680    0.0000 O   0  0
   26.0800   -3.7930    0.0000 P   0  0
   26.9050   -3.7930    0.0000 O   0  0
   25.2550   -3.7930    0.0000 O   0  0
   26.0800   -2.9680    0.0000 O   0  0
   26.7950   -2.5560    0.0000 C   0  0
   26.7950   -1.7310    0.0000 C   0  0
   27.5090   -1.3180    0.0000 N   0  0
   16.7920   -0.9060    0.0000 C   0  0
   17.5070   -1.3180    0.0000 C   0  0
   18.2210   -0.9060    0.0000 C   0  0
   18.9360   -1.3180    0.0000 C   0  0
   19.6500   -0.9060    0.0000 C   0  0
   20.3640   -1.3180    0.0000 C   0  0
   20.3640   -2.1430    0.0000 C   0  0
   19.6500   -2.5560    0.0000 C   0  0
   19.6500   -3.3810    0.0000 C   0  0
   18.9360   -3.7930    0.0000 C   0  0
   18.2210   -3.3810    0.0000 C   0  0
   17.5070   -3.7930    0.0000 C   0  0
   17.5070   -4.6180    0.0000 C   0  0
   18.2210   -5.0310    0.0000 C   0  0
   18.2210   -5.8560    0.0000 C   0  0
   18.9360   -6.2680    0.0000 C   0  0
   19.6500   -5.8560    0.0000 C   0  0
   20.3640   -6.2680    0.0000 C   0  0
   21.0790   -5.8560    0.0000 C   0  0
   21.7930   -6.2680    0.0000 C   0  0
   22.5080   -5.8560    0.0000 C   0  0
   23.2220   -6.2680    0.0000 C   0  0
   23.2220   -7.0930    0.0000 O   0  0
   29.6530   -5.0310    0.0000 C   0  0
   30.3670   -4.6180    0.0000 C   0  0
   30.3670   -3.7930    0.0000 C   0  0
   31.0820   -3.3810    0.0000 C   0  0
   31.0820   -2.5560    0.0000 C   0  0
   31.7960   -2.1430    0.0000 C   0  0
   32.5100   -2.5560    0.0000 C   0  0
   32.5100   -3.3810    0.0000 C   0  0
   33.2250   -3.7930    0.0000 C   0  0
   33.2250   -4.6180    0.0000 C   0  0
   32.5100   -5.0310    0.0000 C   0  0
   32.5100   -5.8560    0.0000 C   0  0
   31.7960   -6.2680    0.0000 C   0  0
   31.0820   -5.8560    0.0000 C   0  0
   30.3670   -6.2680    0.0000 C   0  0
   29.6530   -5.8560    0.0000 C   0  0
   28.9380   -6.2680    0.0000 C   0  0
   28.2240   -5.8560    0.0000 C   0  0
   27.5090   -6.2680    0.0000 C   0  0
   26.7950   -5.8560    0.0000 C   0  0
   26.7950   -5.0310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09608

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16272

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.2320   -4.6660    0.0000 C   0  0
   15.4860   -5.0180    0.0000 C   0  0  1  0  0  0
   14.8080   -4.5480    0.0000 C   0  0
   16.9100   -5.1360    0.0000 O   0  0
   14.0620   -4.9010    0.0000 O   0  0
   15.4180   -5.8400    0.0000 O   0  0
   17.6560   -4.7830    0.0000 P   0  0
   18.0080   -5.5290    0.0000 O   0  0
   17.3030   -4.0370    0.0000 O   0  0
   18.4020   -4.4310    0.0000 O   0  0
   19.0800   -4.9010    0.0000 C   0  0
   19.8260   -4.5480    0.0000 C   0  0
   20.5040   -5.0180    0.0000 N   0  0
    8.9760   -5.7230    0.0000 C   0  0
    9.7220   -5.3710    0.0000 C   0  0
   10.4000   -5.8400    0.0000 C   0  0
   10.3320   -6.6630    0.0000 C   0  0
   11.0100   -7.1320    0.0000 C   0  0
   10.9420   -7.9550    0.0000 C   0  0
   10.1960   -8.3070    0.0000 C   0  0
    9.5180   -7.8370    0.0000 C   0  0
    8.7720   -8.1900    0.0000 C   0  0
    8.0940   -7.7200    0.0000 C   0  0
    8.1620   -6.8980    0.0000 C   0  0
    7.4840   -6.4280    0.0000 C   0  0
    7.5510   -5.6060    0.0000 C   0  0
    8.2970   -5.2530    0.0000 C   0  0
    8.3650   -4.4310    0.0000 C   0  0
    9.1110   -4.0790    0.0000 C   0  0
    9.7890   -4.5480    0.0000 C   0  0
   10.5350   -4.1960    0.0000 C   0  0
   11.2130   -4.6660    0.0000 C   0  0
   11.9590   -4.3140    0.0000 C   0  0
   12.6380   -4.7830    0.0000 C   0  0
   13.3840   -4.4310    0.0000 C   0  0
   13.4510   -3.6090    0.0000 O   0  0
   14.6720   -6.1930    0.0000 C   0  0
   14.6040   -7.0150    0.0000 C   0  0
   15.2820   -7.4850    0.0000 C   0  0
   15.2140   -8.3070    0.0000 C   0  0
   15.8930   -8.7770    0.0000 C   0  0
   15.8250   -9.5990    0.0000 C   0  0
   16.5030  -10.0690    0.0000 C   0  0
   16.4350  -10.8910    0.0000 C   0  0
   17.1130  -11.3610    0.0000 C   0  0
   17.0450  -12.1830    0.0000 C   0  0
   17.7240  -12.6530    0.0000 C   0  0
   17.6560  -13.4750    0.0000 C   0  0
   18.3340  -13.9450    0.0000 C   0  0
   18.2660  -14.7670    0.0000 C   0  0
   18.9440  -15.2370    0.0000 C   0  0
   18.8760  -16.0590    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/dm16:0)

> <Source_Id>
HMDB09609

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16273

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.2560  -11.1760    0.0000 C   0  0
   16.9710  -10.7630    0.0000 C   0  0  1  0  0  0
   17.6850  -11.1760    0.0000 C   0  0
   15.5420  -10.7630    0.0000 O   0  0
   18.4000  -10.7630    0.0000 O   0  0
   16.9710   -9.9380    0.0000 O   0  0
   14.8270  -11.1760    0.0000 P   0  0
   14.4150  -10.4610    0.0000 O   0  0
   15.2400  -11.8900    0.0000 O   0  0
   14.1130  -11.5880    0.0000 O   0  0
   13.3980  -11.1760    0.0000 C   0  0
   12.6840  -11.5880    0.0000 C   0  0
   11.9690  -11.1760    0.0000 N   0  0
   28.4020  -10.7630    0.0000 C   0  0
   27.6880  -11.1760    0.0000 C   0  0
   27.6880  -12.0010    0.0000 C   0  0
   26.9730  -12.4130    0.0000 C   0  0
   26.9730  -13.2380    0.0000 C   0  0
   26.2590  -13.6510    0.0000 C   0  0
   25.5440  -13.2380    0.0000 C   0  0
   25.5440  -12.4130    0.0000 C   0  0
   24.8300  -12.0010    0.0000 C   0  0
   24.8300  -11.1760    0.0000 C   0  0
   25.5440  -10.7630    0.0000 C   0  0
   25.5440   -9.9380    0.0000 C   0  0
   24.8300   -9.5260    0.0000 C   0  0
   24.1150   -9.9380    0.0000 C   0  0
   24.1150  -10.7630    0.0000 C   0  0
   23.4010  -11.1760    0.0000 C   0  0
   22.6860  -10.7630    0.0000 C   0  0
   21.9720  -11.1760    0.0000 C   0  0
   21.2580  -10.7630    0.0000 C   0  0
   20.5430  -11.1760    0.0000 C   0  0
   19.8290  -10.7630    0.0000 C   0  0
   19.1140  -11.1760    0.0000 C   0  0
   19.1140  -12.0010    0.0000 O   0  0
   16.2560   -9.5260    0.0000 C   0  0
   16.2560   -8.7010    0.0000 C   0  0
   16.9710   -8.2880    0.0000 C   0  0
   17.6850   -8.7010    0.0000 C   0  0
   18.4000   -8.2880    0.0000 C   0  0
   19.1140   -8.7010    0.0000 C   0  0
   19.8290   -8.2880    0.0000 C   0  0
   20.5430   -8.7010    0.0000 C   0  0
   21.2580   -8.2880    0.0000 C   0  0
   21.9720   -8.7010    0.0000 C   0  0
   22.6860   -8.2880    0.0000 C   0  0
   23.4010   -8.7010    0.0000 C   0  0
   24.1150   -8.2880    0.0000 C   0  0
   24.8300   -8.7010    0.0000 C   0  0
   25.5440   -8.2880    0.0000 C   0  0
   26.2590   -8.7010    0.0000 C   0  0
   26.9730   -8.2880    0.0000 C   0  0
   27.6880   -8.7010    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/dm18:0)

> <Source_Id>
HMDB09610

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16274

> <Molecular_Formula>
C45H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.582891

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.0630   -5.7220    0.0000 C   0  0
   15.3170   -6.0750    0.0000 C   0  0  1  0  0  0
   14.6390   -5.6050    0.0000 C   0  0
   16.7410   -6.1920    0.0000 O   0  0
   13.8930   -5.9570    0.0000 O   0  0
   15.2490   -6.8970    0.0000 O   0  0
   17.4870   -5.8400    0.0000 P   0  0
   17.8400   -6.5860    0.0000 O   0  0
   17.1350   -5.0940    0.0000 O   0  0
   18.2330   -5.4870    0.0000 O   0  0
   18.9110   -5.9570    0.0000 C   0  0
   19.6570   -5.6050    0.0000 C   0  0
   20.3350   -6.0750    0.0000 N   0  0
    8.8070   -6.7800    0.0000 C   0  0
    9.5530   -6.4270    0.0000 C   0  0
   10.2310   -6.8970    0.0000 C   0  0
   10.1630   -7.7190    0.0000 C   0  0
   10.8410   -8.1890    0.0000 C   0  0
   10.7740   -9.0110    0.0000 C   0  0
   10.0280   -9.3640    0.0000 C   0  0
    9.3500   -8.8940    0.0000 C   0  0
    8.6040   -9.2460    0.0000 C   0  0
    7.9250   -8.7760    0.0000 C   0  0
    7.9930   -7.9540    0.0000 C   0  0
    7.3150   -7.4840    0.0000 C   0  0
    7.3830   -6.6620    0.0000 C   0  0
    8.1290   -6.3100    0.0000 C   0  0
    8.1970   -5.4870    0.0000 C   0  0
    8.9430   -5.1350    0.0000 C   0  0
    9.6210   -5.6050    0.0000 C   0  0
   10.3670   -5.2520    0.0000 C   0  0
   11.0450   -5.7220    0.0000 C   0  0
   11.7910   -5.3700    0.0000 C   0  0
   12.4690   -5.8400    0.0000 C   0  0
   13.2150   -5.4870    0.0000 C   0  0
   13.2830   -4.6650    0.0000 O   0  0
   14.5030   -7.2490    0.0000 C   0  0
   14.4360   -8.0720    0.0000 C   0  0
   15.1140   -8.5410    0.0000 C   0  0
   15.8600   -8.1890    0.0000 C   0  0
   16.5380   -8.6590    0.0000 C   0  0
   17.2840   -8.3060    0.0000 C   0  0
   17.9620   -8.7760    0.0000 C   0  0
   18.7080   -8.4240    0.0000 C   0  0
   19.3860   -8.8940    0.0000 C   0  0
   20.1320   -8.5410    0.0000 C   0  0
   20.8100   -9.0110    0.0000 C   0  0
   20.7420   -9.8330    0.0000 C   0  0
   19.9960  -10.1860    0.0000 C   0  0
   19.3180   -9.7160    0.0000 C   0  0
   18.5720  -10.0680    0.0000 C   0  0
   17.8940   -9.5980    0.0000 C   0  0
   17.1480   -9.9510    0.0000 C   0  0
   16.4700   -9.4810    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Source_Id>
HMDB09611

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16275

> <Molecular_Formula>
C45H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.567241

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.4010   -5.4760    0.0000 C   0  0
   15.6550   -5.8280    0.0000 C   0  0  1  0  0  0
   14.9760   -5.3580    0.0000 C   0  0
   17.0790   -5.9450    0.0000 O   0  0
   14.2300   -5.7100    0.0000 O   0  0
   15.5870   -6.6500    0.0000 O   0  0
   17.8250   -5.5930    0.0000 P   0  0
   18.1770   -6.3390    0.0000 O   0  0
   17.4720   -4.8470    0.0000 O   0  0
   18.5710   -5.2410    0.0000 O   0  0
   19.2490   -5.7100    0.0000 C   0  0
   19.9950   -5.3580    0.0000 C   0  0
   20.6730   -5.8280    0.0000 N   0  0
    9.1440   -6.5330    0.0000 C   0  0
    9.8900   -6.1800    0.0000 C   0  0
   10.5680   -6.6500    0.0000 C   0  0
   10.5010   -7.4720    0.0000 C   0  0
   11.1790   -7.9420    0.0000 C   0  0
   11.1110   -8.7640    0.0000 C   0  0
   10.3650   -9.1170    0.0000 C   0  0
    9.6870   -8.6470    0.0000 C   0  0
    8.9410   -8.9990    0.0000 C   0  0
    8.2630   -8.5290    0.0000 C   0  0
    8.3310   -7.7070    0.0000 C   0  0
    7.6520   -7.2370    0.0000 C   0  0
    7.7200   -6.4150    0.0000 C   0  0
    8.4660   -6.0630    0.0000 C   0  0
    8.5340   -5.2410    0.0000 C   0  0
    9.2800   -4.8880    0.0000 C   0  0
    9.9580   -5.3580    0.0000 C   0  0
   10.7040   -5.0060    0.0000 C   0  0
   11.3820   -5.4760    0.0000 C   0  0
   12.1280   -5.1230    0.0000 C   0  0
   12.8060   -5.5930    0.0000 C   0  0
   13.5520   -5.2410    0.0000 C   0  0
   13.6200   -4.4180    0.0000 O   0  0
   14.8410   -7.0020    0.0000 C   0  0
   14.7730   -7.8250    0.0000 C   0  0
   15.4510   -8.2940    0.0000 C   0  0
   16.1970   -7.9420    0.0000 C   0  0
   16.8750   -8.4120    0.0000 C   0  0
   17.6210   -8.0600    0.0000 C   0  0
   18.2990   -8.5290    0.0000 C   0  0
   19.0450   -8.1770    0.0000 C   0  0
   19.7240   -8.6470    0.0000 C   0  0
   19.6560   -9.4690    0.0000 C   0  0
   18.9100   -9.8220    0.0000 C   0  0
   18.2320   -9.3520    0.0000 C   0  0
   17.4860   -9.7040    0.0000 C   0  0
   16.8080   -9.2340    0.0000 C   0  0
   16.0610   -9.5870    0.0000 C   0  0
   15.3830   -9.1170    0.0000 C   0  0
   14.6370   -9.4690    0.0000 C   0  0
   13.9590   -8.9990    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:4(7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Source_Id>
HMDB09612

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:4(7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16276

> <Molecular_Formula>
C45H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.567241

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.0240    1.8100    0.0000 C   0  0
   19.2870    1.4390    0.0000 C   0  0  1  0  0  0
   19.2390    0.6150    0.0000 C   0  0
   20.7130    1.3560    0.0000 O   0  0
   18.5020    0.2450    0.0000 O   0  0
   18.5970    1.8920    0.0000 O   0  0
   21.4500    1.7270    0.0000 P   0  0
   21.8210    0.9900    0.0000 O   0  0
   21.0800    2.4640    0.0000 O   0  0
   22.1870    2.0980    0.0000 O   0  0
   22.8770    1.6450    0.0000 C   0  0
   23.6140    2.0150    0.0000 C   0  0
   24.3030    1.5620    0.0000 N   0  0
   14.4360   -8.1980    0.0000 C   0  0
   15.1730   -7.8270    0.0000 C   0  0
   15.2210   -7.0030    0.0000 C   0  0
   15.9580   -6.6330    0.0000 C   0  0
   16.0060   -5.8090    0.0000 C   0  0
   16.7430   -5.4380    0.0000 C   0  0
   17.4320   -5.8910    0.0000 C   0  0
   17.3850   -6.7150    0.0000 C   0  0
   18.0740   -7.1680    0.0000 C   0  0
   18.8110   -6.7970    0.0000 C   0  0
   18.8590   -5.9740    0.0000 C   0  0
   19.5960   -5.6030    0.0000 C   0  0
   19.6430   -4.7800    0.0000 C   0  0
   18.9540   -4.3260    0.0000 C   0  0
   18.2170   -4.6970    0.0000 C   0  0
   17.5270   -4.2440    0.0000 C   0  0
   17.5750   -3.4200    0.0000 C   0  0
   16.8850   -2.9680    0.0000 C   0  0
   16.9330   -2.1440    0.0000 C   0  0
   17.6700   -1.7730    0.0000 C   0  0
   17.7170   -0.9500    0.0000 C   0  0
   18.4540   -0.5790    0.0000 C   0  0
   19.1440   -1.0320    0.0000 O   0  0
    8.6110    2.4680    0.0000 C   0  0
    9.3010    2.0150    0.0000 C   0  0
   10.0380    2.3860    0.0000 C   0  0
   10.7270    1.9330    0.0000 C   0  0
   11.4640    2.3040    0.0000 C   0  0
   12.1540    1.8510    0.0000 C   0  0
   12.8910    2.2210    0.0000 C   0  0
   13.5800    1.7680    0.0000 C   0  0
   14.3180    2.1390    0.0000 C   0  0
   15.0070    1.6860    0.0000 C   0  0
   15.7440    2.0570    0.0000 C   0  0
   16.4340    1.6040    0.0000 C   0  0
   17.1710    1.9740    0.0000 C   0  0
   17.8600    1.5210    0.0000 C   0  0
   17.8120    0.6980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)

> <Source_Id>
HMDB09613

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16277

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   18.5510   -7.6030    0.0000 C   0  0
   17.8050   -7.2500    0.0000 C   0  0  1  0  0  0
   17.7380   -6.4280    0.0000 C   0  0
   19.2290   -7.1330    0.0000 O   0  0
   18.4160   -5.9580    0.0000 O   0  0
   17.1270   -7.7200    0.0000 O   0  0
   19.9750   -7.4850    0.0000 P   0  0
   19.6230   -8.2310    0.0000 O   0  0
   20.3280   -6.7390    0.0000 O   0  0
   20.7210   -7.8380    0.0000 O   0  0
   21.4000   -7.3680    0.0000 C   0  0
   22.1450   -7.7200    0.0000 C   0  0
   22.8240   -7.2500    0.0000 N   0  0
   11.9050   -5.2540    0.0000 C   0  0
   12.6510   -5.6060    0.0000 C   0  0
   13.3300   -5.1360    0.0000 C   0  0
   14.0760   -5.4890    0.0000 C   0  0
   14.7540   -5.0190    0.0000 C   0  0
   15.5000   -5.3710    0.0000 C   0  0
   16.1780   -4.9010    0.0000 C   0  0
   16.1100   -4.0790    0.0000 C   0  0
   15.3640   -3.7270    0.0000 C   0  0
   15.2960   -2.9040    0.0000 C   0  0
   15.9740   -2.4350    0.0000 C   0  0
   15.9060   -1.6120    0.0000 C   0  0
   16.5850   -1.1430    0.0000 C   0  0
   17.3310   -1.4950    0.0000 C   0  0
   18.0090   -1.0250    0.0000 C   0  0
   18.7550   -1.3780    0.0000 C   0  0
   18.8220   -2.2000    0.0000 C   0  0
   19.5680   -2.5520    0.0000 C   0  0
   19.6360   -3.3740    0.0000 C   0  0
   18.9580   -3.8440    0.0000 C   0  0
   19.0260   -4.6660    0.0000 C   0  0
   18.3480   -5.1360    0.0000 C   0  0
   17.6020   -4.7840    0.0000 O   0  0
    7.9720   -9.7170    0.0000 C   0  0
    8.6500   -9.2470    0.0000 C   0  0
    9.3960   -9.6000    0.0000 C   0  0
   10.0740   -9.1300    0.0000 C   0  0
   10.8200   -9.4820    0.0000 C   0  0
   11.4980   -9.0120    0.0000 C   0  0
   11.4310   -8.1900    0.0000 C   0  0
   12.1090   -7.7200    0.0000 C   0  0
   12.8550   -8.0730    0.0000 C   0  0
   13.5330   -7.6030    0.0000 C   0  0
   14.2790   -7.9550    0.0000 C   0  0
   14.9570   -7.4850    0.0000 C   0  0
   15.7030   -7.8380    0.0000 C   0  0
   16.3810   -7.3680    0.0000 C   0  0
   16.3130   -6.5460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))

> <Source_Id>
HMDB09614

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16278

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   18.9460  -11.1300    0.0000 C   0  0
   18.2090  -10.7590    0.0000 C   0  0  1  0  0  0
   18.1620   -9.9360    0.0000 C   0  0
   19.6360  -10.6770    0.0000 O   0  0
   18.8510   -9.4830    0.0000 O   0  0
   17.5200  -11.2120    0.0000 O   0  0
   20.3730  -11.0480    0.0000 P   0  0
   20.7440  -10.3110    0.0000 O   0  0
   20.0020  -11.7850    0.0000 O   0  0
   21.1100  -11.4180    0.0000 O   0  0
   21.7990  -10.9650    0.0000 C   0  0
   22.5360  -11.3360    0.0000 C   0  0
   23.2260  -10.8830    0.0000 N   0  0
   21.9180   -0.6290    0.0000 C   0  0
   21.2290   -1.0820    0.0000 C   0  0
   21.2760   -1.9050    0.0000 C   0  0
   20.5870   -2.3580    0.0000 C   0  0
   20.6340   -3.1820    0.0000 C   0  0
   19.9450   -3.6350    0.0000 C   0  0
   19.2080   -3.2640    0.0000 C   0  0
   19.1600   -2.4410    0.0000 C   0  0
   18.4230   -2.0700    0.0000 C   0  0
   17.7340   -2.5230    0.0000 C   0  0
   17.7810   -3.3470    0.0000 C   0  0
   17.0920   -3.8000    0.0000 C   0  0
   17.1390   -4.6230    0.0000 C   0  0
   17.8760   -4.9940    0.0000 C   0  0
   18.5660   -4.5410    0.0000 C   0  0
   19.3030   -4.9120    0.0000 C   0  0
   19.3500   -5.7350    0.0000 C   0  0
   20.0880   -6.1060    0.0000 C   0  0
   20.1350   -6.9300    0.0000 C   0  0
   19.4460   -7.3820    0.0000 C   0  0
   19.4930   -8.2060    0.0000 C   0  0
   18.8040   -8.6590    0.0000 C   0  0
   18.0670   -8.2880    0.0000 O   0  0
    6.7970  -11.4180    0.0000 C   0  0
    7.5340  -11.7890    0.0000 C   0  0
    8.2230  -11.3360    0.0000 C   0  0
    8.9600  -11.7070    0.0000 C   0  0
    9.6500  -11.2540    0.0000 C   0  0
   10.3870  -11.6240    0.0000 C   0  0
   11.0760  -11.1710    0.0000 C   0  0
   11.8140  -11.5420    0.0000 C   0  0
   12.5030  -11.0890    0.0000 C   0  0
   13.2400  -11.4600    0.0000 C   0  0
   13.9300  -11.0060    0.0000 C   0  0
   14.6670  -11.3770    0.0000 C   0  0
   15.3560  -10.9240    0.0000 C   0  0
   16.0930  -11.2950    0.0000 C   0  0
   16.7830  -10.8420    0.0000 C   0  0
   16.7350  -10.0180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)

> <Source_Id>
HMDB09615

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16279

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   20.2450    2.1970    0.0000 C   0  0
   19.5100    1.8230    0.0000 C   0  0  1  0  0  0
   19.4660    0.9990    0.0000 C   0  0
   20.9360    1.7480    0.0000 O   0  0
   18.7310    0.6240    0.0000 O   0  0
   18.8180    2.2720    0.0000 O   0  0
   21.6720    2.1220    0.0000 P   0  0
   22.0460    1.3870    0.0000 O   0  0
   21.2970    2.8570    0.0000 O   0  0
   22.4070    2.4970    0.0000 O   0  0
   23.0990    2.0470    0.0000 C   0  0
   23.8340    2.4220    0.0000 C   0  0
   24.5260    1.9720    0.0000 N   0  0
   14.7100   -7.8390    0.0000 C   0  0
   15.4450   -7.4640    0.0000 C   0  0
   15.4880   -6.6410    0.0000 C   0  0
   16.2230   -6.2660    0.0000 C   0  0
   16.2660   -5.4420    0.0000 C   0  0
   17.0020   -5.0680    0.0000 C   0  0
   17.6930   -5.5170    0.0000 C   0  0
   17.6500   -6.3410    0.0000 C   0  0
   18.3420   -6.7900    0.0000 C   0  0
   19.0770   -6.4160    0.0000 C   0  0
   19.1200   -5.5920    0.0000 C   0  0
   19.8550   -5.2180    0.0000 C   0  0
   19.8990   -4.3940    0.0000 C   0  0
   19.2070   -3.9440    0.0000 C   0  0
   18.4720   -4.3190    0.0000 C   0  0
   17.7800   -3.8700    0.0000 C   0  0
   17.8230   -3.0460    0.0000 C   0  0
   17.1310   -2.5960    0.0000 C   0  0
   17.1740   -1.7720    0.0000 C   0  0
   17.9100   -1.3980    0.0000 C   0  0
   17.9530   -0.5740    0.0000 C   0  0
   18.6880   -0.2000    0.0000 C   0  0
   19.3800   -0.6490    0.0000 O   0  0
    7.4020    2.8710    0.0000 C   0  0
    8.0940    2.4220    0.0000 C   0  0
    8.8290    2.7960    0.0000 C   0  0
    9.5210    2.3470    0.0000 C   0  0
   10.2560    2.7210    0.0000 C   0  0
   10.9480    2.2720    0.0000 C   0  0
   11.6830    2.6470    0.0000 C   0  0
   12.3750    2.1970    0.0000 C   0  0
   13.1100    2.5720    0.0000 C   0  0
   13.8020    2.1220    0.0000 C   0  0
   14.5370    2.4970    0.0000 C   0  0
   15.2290    2.0470    0.0000 C   0  0
   15.9640    2.4220    0.0000 C   0  0
   16.6560    1.9720    0.0000 C   0  0
   17.3910    2.3470    0.0000 C   0  0
   18.0820    1.8980    0.0000 C   0  0
   18.0390    1.0740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB09616

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16280

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   18.6150   -7.3920    0.0000 C   0  0
   17.8690   -7.0390    0.0000 C   0  0  1  0  0  0
   17.8010   -6.2170    0.0000 C   0  0
   19.2930   -6.9220    0.0000 O   0  0
   18.4800   -5.7470    0.0000 O   0  0
   17.1910   -7.5090    0.0000 O   0  0
   20.0390   -7.2740    0.0000 P   0  0
   20.3920   -6.5280    0.0000 O   0  0
   19.6870   -8.0200    0.0000 O   0  0
   20.7850   -7.6260    0.0000 O   0  0
   21.4630   -7.1570    0.0000 C   0  0
   22.2090   -7.5090    0.0000 C   0  0
   22.8880   -7.0390    0.0000 N   0  0
   11.9690   -5.0420    0.0000 C   0  0
   12.7150   -5.3950    0.0000 C   0  0
   13.3940   -4.9250    0.0000 C   0  0
   14.1400   -5.2770    0.0000 C   0  0
   14.8180   -4.8070    0.0000 C   0  0
   15.5640   -5.1600    0.0000 C   0  0
   16.2420   -4.6900    0.0000 C   0  0
   16.1740   -3.8680    0.0000 C   0  0
   15.4280   -3.5150    0.0000 C   0  0
   15.3600   -2.6930    0.0000 C   0  0
   16.0380   -2.2230    0.0000 C   0  0
   15.9700   -1.4010    0.0000 C   0  0
   16.6490   -0.9310    0.0000 C   0  0
   17.3950   -1.2840    0.0000 C   0  0
   18.0730   -0.8140    0.0000 C   0  0
   18.8190   -1.1660    0.0000 C   0  0
   18.8860   -1.9880    0.0000 C   0  0
   19.6320   -2.3410    0.0000 C   0  0
   19.7000   -3.1630    0.0000 C   0  0
   19.0220   -3.6330    0.0000 C   0  0
   19.0900   -4.4550    0.0000 C   0  0
   18.4120   -4.9250    0.0000 C   0  0
   17.6660   -4.5720    0.0000 O   0  0
    6.6120   -9.6230    0.0000 C   0  0
    7.2900   -9.1530    0.0000 C   0  0
    8.0360   -9.5060    0.0000 C   0  0
    8.7140   -9.0360    0.0000 C   0  0
    9.4600   -9.3880    0.0000 C   0  0
   10.1380   -8.9180    0.0000 C   0  0
   10.0710   -8.0960    0.0000 C   0  0
   10.7490   -7.6260    0.0000 C   0  0
   11.4950   -7.9790    0.0000 C   0  0
   12.1730   -7.5090    0.0000 C   0  0
   12.9190   -7.8610    0.0000 C   0  0
   13.5970   -7.3920    0.0000 C   0  0
   14.3430   -7.7440    0.0000 C   0  0
   15.0210   -7.2740    0.0000 C   0  0
   15.7670   -7.6260    0.0000 C   0  0
   16.4450   -7.1570    0.0000 C   0  0
   16.3770   -6.3340    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))

> <Source_Id>
HMDB09617

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16281

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.4570    2.5840    0.0000 C   0  0
   19.7230    2.2070    0.0000 C   0  0  1  0  0  0
   19.6840    1.3830    0.0000 C   0  0
   21.1500    2.1380    0.0000 O   0  0
   18.9500    1.0050    0.0000 O   0  0
   19.0290    2.6530    0.0000 O   0  0
   21.8840    2.5160    0.0000 P   0  0
   22.2620    1.7820    0.0000 O   0  0
   21.5060    3.2490    0.0000 O   0  0
   22.6170    2.8940    0.0000 O   0  0
   23.3110    2.4470    0.0000 C   0  0
   24.0450    2.8250    0.0000 C   0  0
   24.7390    2.3780    0.0000 N   0  0
   14.9660   -7.4760    0.0000 C   0  0
   15.6990   -7.0980    0.0000 C   0  0
   15.7390   -6.2740    0.0000 C   0  0
   16.4720   -5.8960    0.0000 C   0  0
   16.5120   -5.0720    0.0000 C   0  0
   17.2450   -4.6950    0.0000 C   0  0
   17.9390   -5.1410    0.0000 C   0  0
   17.9000   -5.9650    0.0000 C   0  0
   18.5930   -6.4110    0.0000 C   0  0
   19.3270   -6.0340    0.0000 C   0  0
   19.3660   -5.2100    0.0000 C   0  0
   20.1000   -4.8320    0.0000 C   0  0
   20.1400   -4.0080    0.0000 C   0  0
   19.4460   -3.5620    0.0000 C   0  0
   18.7120   -3.9390    0.0000 C   0  0
   18.0180   -3.4930    0.0000 C   0  0
   18.0580   -2.6690    0.0000 C   0  0
   17.3640   -2.2220    0.0000 C   0  0
   17.4040   -1.3980    0.0000 C   0  0
   18.1370   -1.0210    0.0000 C   0  0
   18.1770   -0.1970    0.0000 C   0  0
   18.9100    0.1810    0.0000 C   0  0
   19.6040   -0.2650    0.0000 O   0  0
    6.1840    3.2710    0.0000 C   0  0
    6.8780    2.8250    0.0000 C   0  0
    7.6110    3.2020    0.0000 C   0  0
    8.3050    2.7560    0.0000 C   0  0
    9.0380    3.1340    0.0000 C   0  0
    9.7320    2.6880    0.0000 C   0  0
   10.4660    3.0650    0.0000 C   0  0
   11.1600    2.6190    0.0000 C   0  0
   11.8930    2.9960    0.0000 C   0  0
   12.5870    2.5500    0.0000 C   0  0
   13.3200    2.9280    0.0000 C   0  0
   14.0140    2.4810    0.0000 C   0  0
   14.7480    2.8590    0.0000 C   0  0
   15.4410    2.4130    0.0000 C   0  0
   16.1750    2.7900    0.0000 C   0  0
   16.8690    2.3440    0.0000 C   0  0
   17.6020    2.7220    0.0000 C   0  0
   18.2960    2.2750    0.0000 C   0  0
   18.2560    1.4510    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

> <Source_Id>
HMDB09618

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16282

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.8560   -7.8470    0.0000 C   0  0
   18.1140   -7.4870    0.0000 C   0  0  1  0  0  0
   18.0550   -6.6650    0.0000 C   0  0
   19.5390   -7.3850    0.0000 O   0  0
   18.7380   -6.2020    0.0000 O   0  0
   17.4310   -7.9500    0.0000 O   0  0
   20.2820   -7.7450    0.0000 P   0  0
   20.6420   -7.0020    0.0000 O   0  0
   19.9220   -8.4870    0.0000 O   0  0
   21.0240   -8.1050    0.0000 O   0  0
   21.7070   -7.6420    0.0000 C   0  0
   22.4490   -8.0020    0.0000 C   0  0
   23.1320   -7.5390    0.0000 N   0  0
   12.2350   -5.4300    0.0000 C   0  0
   12.9770   -5.7900    0.0000 C   0  0
   13.6600   -5.3270    0.0000 C   0  0
   14.4020   -5.6870    0.0000 C   0  0
   15.0850   -5.2250    0.0000 C   0  0
   15.8280   -5.5850    0.0000 C   0  0
   16.5110   -5.1220    0.0000 C   0  0
   16.4510   -4.2990    0.0000 C   0  0
   15.7090   -3.9390    0.0000 C   0  0
   15.6500   -3.1160    0.0000 C   0  0
   16.3320   -2.6530    0.0000 C   0  0
   16.2730   -1.8300    0.0000 C   0  0
   16.9560   -1.3670    0.0000 C   0  0
   17.6980   -1.7270    0.0000 C   0  0
   18.3810   -1.2640    0.0000 C   0  0
   19.1240   -1.6240    0.0000 C   0  0
   19.1830   -2.4470    0.0000 C   0  0
   19.9250   -2.8070    0.0000 C   0  0
   19.9850   -3.6300    0.0000 C   0  0
   19.3020   -4.0930    0.0000 C   0  0
   19.3610   -4.9160    0.0000 C   0  0
   18.6780   -5.3790    0.0000 C   0  0
   17.9360   -5.0190    0.0000 O   0  0
    5.4060  -10.0590    0.0000 C   0  0
    6.0890   -9.5960    0.0000 C   0  0
    6.8310   -9.9560    0.0000 C   0  0
    7.5140   -9.4930    0.0000 C   0  0
    8.2560   -9.8530    0.0000 C   0  0
    8.9390   -9.3900    0.0000 C   0  0
    8.8800   -8.5670    0.0000 C   0  0
    9.5630   -8.1050    0.0000 C   0  0
   10.3050   -8.4650    0.0000 C   0  0
   10.9880   -8.0020    0.0000 C   0  0
   11.7300   -8.3620    0.0000 C   0  0
   12.4130   -7.8990    0.0000 C   0  0
   13.1550   -8.2590    0.0000 C   0  0
   13.8380   -7.7960    0.0000 C   0  0
   14.5810   -8.1560    0.0000 C   0  0
   15.2640   -7.6930    0.0000 C   0  0
   16.0060   -8.0530    0.0000 C   0  0
   16.6890   -7.5900    0.0000 C   0  0
   16.6290   -6.7670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z))

> <Source_Id>
HMDB09619

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16283

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.6240   -7.1440    0.0000 C   0  0
   17.8780   -6.7920    0.0000 C   0  0  1  0  0  0
   17.8100   -5.9700    0.0000 C   0  0
   19.3020   -6.6740    0.0000 O   0  0
   18.4880   -5.5000    0.0000 O   0  0
   17.1990   -7.2620    0.0000 O   0  0
   20.0480   -7.0270    0.0000 P   0  0
   20.4000   -6.2810    0.0000 O   0  0
   19.6950   -7.7730    0.0000 O   0  0
   20.7940   -7.3790    0.0000 O   0  0
   21.4720   -6.9090    0.0000 C   0  0
   22.2180   -7.2620    0.0000 C   0  0
   22.8960   -6.7920    0.0000 N   0  0
   11.9780   -4.7950    0.0000 C   0  0
   12.7240   -5.1480    0.0000 C   0  0
   13.4020   -4.6780    0.0000 C   0  0
   14.1480   -5.0300    0.0000 C   0  0
   14.8260   -4.5600    0.0000 C   0  0
   15.5720   -4.9130    0.0000 C   0  0
   16.2500   -4.4430    0.0000 C   0  0
   16.1820   -3.6200    0.0000 C   0  0
   15.4360   -3.2680    0.0000 C   0  0
   15.3680   -2.4460    0.0000 C   0  0
   16.0470   -1.9760    0.0000 C   0  0
   15.9790   -1.1540    0.0000 C   0  0
   16.6570   -0.6840    0.0000 C   0  0
   17.4030   -1.0360    0.0000 C   0  0
   18.0810   -0.5670    0.0000 C   0  0
   18.8270   -0.9190    0.0000 C   0  0
   18.8950   -1.7410    0.0000 C   0  0
   19.6410   -2.0940    0.0000 C   0  0
   19.7090   -2.9160    0.0000 C   0  0
   19.0300   -3.3860    0.0000 C   0  0
   19.0980   -4.2080    0.0000 C   0  0
   18.4200   -4.6780    0.0000 C   0  0
   17.6740   -4.3250    0.0000 O   0  0
    5.1960   -9.4930    0.0000 C   0  0
    5.8740   -9.0240    0.0000 C   0  0
    6.6200   -9.3760    0.0000 C   0  0
    7.2980   -8.9060    0.0000 C   0  0
    8.0440   -9.2580    0.0000 C   0  0
    8.7230   -8.7890    0.0000 C   0  0
    9.4690   -9.1410    0.0000 C   0  0
   10.1470   -8.6710    0.0000 C   0  0
   10.0790   -7.8490    0.0000 C   0  0
   10.7570   -7.3790    0.0000 C   0  0
   11.5030   -7.7320    0.0000 C   0  0
   12.1810   -7.2620    0.0000 C   0  0
   12.9270   -7.6140    0.0000 C   0  0
   13.6050   -7.1440    0.0000 C   0  0
   14.3510   -7.4970    0.0000 C   0  0
   15.0290   -7.0270    0.0000 C   0  0
   15.7750   -7.3790    0.0000 C   0  0
   16.4540   -6.9090    0.0000 C   0  0
   16.3860   -6.0870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

> <Source_Id>
HMDB09620

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16284

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.1600   -7.2590    0.0000 C   0  0
   17.4140   -6.9070    0.0000 C   0  0  1  0  0  0
   17.3460   -6.0840    0.0000 C   0  0
   18.8380   -6.7890    0.0000 O   0  0
   18.0240   -5.6150    0.0000 O   0  0
   16.7350   -7.3760    0.0000 O   0  0
   19.5840   -7.1420    0.0000 P   0  0
   19.9360   -6.3960    0.0000 O   0  0
   19.2310   -7.8880    0.0000 O   0  0
   20.3300   -7.4940    0.0000 O   0  0
   21.0080   -7.0240    0.0000 C   0  0
   21.7540   -7.3760    0.0000 C   0  0
   22.4320   -6.9070    0.0000 N   0  0
   11.5140   -4.9100    0.0000 C   0  0
   12.2600   -5.2620    0.0000 C   0  0
   12.9380   -4.7920    0.0000 C   0  0
   13.6840   -5.1450    0.0000 C   0  0
   14.3620   -4.6750    0.0000 C   0  0
   15.1080   -5.0270    0.0000 C   0  0
   15.7860   -4.5580    0.0000 C   0  0
   15.7180   -3.7350    0.0000 C   0  0
   14.9720   -3.3830    0.0000 C   0  0
   14.9040   -2.5610    0.0000 C   0  0
   15.5820   -2.0910    0.0000 C   0  0
   15.5150   -1.2690    0.0000 C   0  0
   16.1930   -0.7990    0.0000 C   0  0
   16.9390   -1.1510    0.0000 C   0  0
   17.6170   -0.6810    0.0000 C   0  0
   18.3630   -1.0340    0.0000 C   0  0
   18.4310   -1.8560    0.0000 C   0  0
   19.1770   -2.2080    0.0000 C   0  0
   19.2440   -3.0310    0.0000 C   0  0
   18.5660   -3.5000    0.0000 C   0  0
   18.6340   -4.3230    0.0000 C   0  0
   17.9560   -4.7920    0.0000 C   0  0
   17.2100   -4.4400    0.0000 O   0  0
   12.6660  -10.1960    0.0000 C   0  0
   11.9200   -9.8430    0.0000 C   0  0
   11.2420  -10.3130    0.0000 C   0  0
   10.4960   -9.9610    0.0000 C   0  0
    9.8180  -10.4300    0.0000 C   0  0
    9.0720  -10.0780    0.0000 C   0  0
    9.0040   -9.2560    0.0000 C   0  0
    9.6830   -8.7860    0.0000 C   0  0
    9.6150   -7.9640    0.0000 C   0  0
   10.2930   -7.4940    0.0000 C   0  0
   11.0390   -7.8460    0.0000 C   0  0
   11.7170   -7.3760    0.0000 C   0  0
   12.4630   -7.7290    0.0000 C   0  0
   13.1410   -7.2590    0.0000 C   0  0
   13.8870   -7.6120    0.0000 C   0  0
   14.5650   -7.1420    0.0000 C   0  0
   15.3110   -7.4940    0.0000 C   0  0
   15.9890   -7.0240    0.0000 C   0  0
   15.9220   -6.2020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09621

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16285

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.2870   -1.0380    0.0000 C   0  0
   16.5370   -1.3800    0.0000 C   0  0  1  0  0  0
   16.4580   -2.2020    0.0000 C   0  0
   17.9590   -1.5170    0.0000 O   0  0
   15.7070   -2.5440    0.0000 O   0  0
   15.8650   -0.9010    0.0000 O   0  0
   18.7100   -1.1750    0.0000 P   0  0
   19.0520   -1.9260    0.0000 O   0  0
   18.3680   -0.4240    0.0000 O   0  0
   19.4600   -0.8330    0.0000 O   0  0
   20.1320   -1.3120    0.0000 C   0  0
   20.8830   -0.9700    0.0000 C   0  0
   21.5540   -1.4490    0.0000 N   0  0
   21.9890   -4.3920    0.0000 C   0  0
   21.3170   -3.9120    0.0000 C   0  0
   20.5670   -4.2550    0.0000 C   0  0
   19.8950   -3.7760    0.0000 C   0  0
   19.1440   -4.1180    0.0000 C   0  0
   18.4730   -3.6390    0.0000 C   0  0
   17.7220   -3.9810    0.0000 C   0  0
   17.6430   -4.8020    0.0000 C   0  0
   18.3150   -5.2810    0.0000 C   0  0
   18.2360   -6.1020    0.0000 C   0  0
   17.4850   -6.4450    0.0000 C   0  0
   17.4060   -7.2660    0.0000 C   0  0
   16.6550   -7.6080    0.0000 C   0  0
   15.9840   -7.1290    0.0000 C   0  0
   15.2330   -7.4710    0.0000 C   0  0
   14.5610   -6.9920    0.0000 C   0  0
   14.6400   -6.1710    0.0000 C   0  0
   13.9680   -5.6920    0.0000 C   0  0
   14.0480   -4.8710    0.0000 C   0  0
   14.7980   -4.5280    0.0000 C   0  0
   14.8770   -3.7070    0.0000 C   0  0
   15.6280   -3.3650    0.0000 C   0  0
   16.3000   -3.8440    0.0000 O   0  0
   13.6130   -1.9280    0.0000 C   0  0
   12.8620   -2.2700    0.0000 C   0  0
   12.7830   -3.0910    0.0000 C   0  0
   12.0320   -3.4340    0.0000 C   0  0
   11.9540   -4.2550    0.0000 C   0  0
   11.2030   -4.5970    0.0000 C   0  0
   10.5310   -4.1180    0.0000 C   0  0
   10.6100   -3.2970    0.0000 C   0  0
    9.9380   -2.8180    0.0000 C   0  0
   10.0180   -1.9960    0.0000 C   0  0
   10.7680   -1.6540    0.0000 C   0  0
   10.8470   -0.8330    0.0000 C   0  0
   11.5980   -0.4910    0.0000 C   0  0
   12.2700   -0.9700    0.0000 C   0  0
   13.0200   -0.6280    0.0000 C   0  0
   13.6920   -1.1070    0.0000 C   0  0
   14.4430   -0.7640    0.0000 C   0  0
   15.1140   -1.2440    0.0000 C   0  0
   15.0350   -2.0650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09622

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16286

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.1600   -7.1640    0.0000 C   0  0
   17.4140   -6.8120    0.0000 C   0  0  1  0  0  0
   17.3460   -5.9900    0.0000 C   0  0
   18.8380   -6.6940    0.0000 O   0  0
   18.0240   -5.5200    0.0000 O   0  0
   16.7350   -7.2820    0.0000 O   0  0
   19.5840   -7.0470    0.0000 P   0  0
   19.9360   -6.3010    0.0000 O   0  0
   19.2310   -7.7930    0.0000 O   0  0
   20.3300   -7.3990    0.0000 O   0  0
   21.0080   -6.9300    0.0000 C   0  0
   21.7540   -7.2820    0.0000 C   0  0
   22.4320   -6.8120    0.0000 N   0  0
   11.5140   -4.8150    0.0000 C   0  0
   12.2600   -5.1680    0.0000 C   0  0
   12.9380   -4.6980    0.0000 C   0  0
   13.6840   -5.0500    0.0000 C   0  0
   14.3620   -4.5800    0.0000 C   0  0
   15.1080   -4.9330    0.0000 C   0  0
   15.7860   -4.4630    0.0000 C   0  0
   15.7180   -3.6410    0.0000 C   0  0
   14.9720   -3.2880    0.0000 C   0  0
   14.9040   -2.4660    0.0000 C   0  0
   15.5820   -1.9960    0.0000 C   0  0
   15.5150   -1.1740    0.0000 C   0  0
   16.1930   -0.7040    0.0000 C   0  0
   16.9390   -1.0560    0.0000 C   0  0
   17.6170   -0.5870    0.0000 C   0  0
   18.3630   -0.9390    0.0000 C   0  0
   18.4310   -1.7610    0.0000 C   0  0
   19.1770   -2.1140    0.0000 C   0  0
   19.2440   -2.9360    0.0000 C   0  0
   18.5660   -3.4060    0.0000 C   0  0
   18.6340   -4.2280    0.0000 C   0  0
   17.9560   -4.6980    0.0000 C   0  0
   17.2100   -4.3450    0.0000 O   0  0
   12.0560  -11.3930    0.0000 C   0  0
   11.3100  -11.0400    0.0000 C   0  0
   10.6320  -11.5100    0.0000 C   0  0
    9.8860  -11.1580    0.0000 C   0  0
    9.8180  -10.3360    0.0000 C   0  0
    9.0720   -9.9830    0.0000 C   0  0
    9.0040   -9.1610    0.0000 C   0  0
    9.6830   -8.6910    0.0000 C   0  0
    9.6150   -7.8690    0.0000 C   0  0
   10.2930   -7.3990    0.0000 C   0  0
   11.0390   -7.7520    0.0000 C   0  0
   11.7170   -7.2820    0.0000 C   0  0
   12.4630   -7.6340    0.0000 C   0  0
   13.1410   -7.1640    0.0000 C   0  0
   13.8870   -7.5170    0.0000 C   0  0
   14.5650   -7.0470    0.0000 C   0  0
   15.3110   -7.3990    0.0000 C   0  0
   15.9890   -6.9300    0.0000 C   0  0
   15.9220   -6.1070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09623

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16287

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.2870   -0.9290    0.0000 C   0  0
   16.5370   -1.2710    0.0000 C   0  0  1  0  0  0
   16.4580   -2.0920    0.0000 C   0  0
   17.9590   -1.4080    0.0000 O   0  0
   15.7070   -2.4340    0.0000 O   0  0
   15.8650   -0.7920    0.0000 O   0  0
   18.7100   -1.0660    0.0000 P   0  0
   19.0520   -1.8160    0.0000 O   0  0
   18.3680   -0.3150    0.0000 O   0  0
   19.4600   -0.7240    0.0000 O   0  0
   20.1320   -1.2030    0.0000 C   0  0
   20.8830   -0.8600    0.0000 C   0  0
   21.5540   -1.3390    0.0000 N   0  0
   21.9890   -4.2820    0.0000 C   0  0
   21.3170   -3.8030    0.0000 C   0  0
   20.5670   -4.1450    0.0000 C   0  0
   19.8950   -3.6660    0.0000 C   0  0
   19.1440   -4.0080    0.0000 C   0  0
   18.4730   -3.5290    0.0000 C   0  0
   17.7220   -3.8720    0.0000 C   0  0
   17.6430   -4.6930    0.0000 C   0  0
   18.3150   -5.1720    0.0000 C   0  0
   18.2360   -5.9930    0.0000 C   0  0
   17.4850   -6.3350    0.0000 C   0  0
   17.4060   -7.1560    0.0000 C   0  0
   16.6550   -7.4980    0.0000 C   0  0
   15.9840   -7.0200    0.0000 C   0  0
   15.2330   -7.3620    0.0000 C   0  0
   14.5610   -6.8830    0.0000 C   0  0
   14.6400   -6.0610    0.0000 C   0  0
   13.9680   -5.5820    0.0000 C   0  0
   14.0480   -4.7610    0.0000 C   0  0
   14.7980   -4.4190    0.0000 C   0  0
   14.8770   -3.5980    0.0000 C   0  0
   15.6280   -3.2560    0.0000 C   0  0
   16.3000   -3.7350    0.0000 O   0  0
   14.2060   -3.1190    0.0000 C   0  0
   13.4550   -3.4610    0.0000 C   0  0
   13.3760   -4.2820    0.0000 C   0  0
   12.6250   -4.6240    0.0000 C   0  0
   11.9540   -4.1450    0.0000 C   0  0
   11.2030   -4.4870    0.0000 C   0  0
   10.5310   -4.0080    0.0000 C   0  0
   10.6100   -3.1870    0.0000 C   0  0
    9.9380   -2.7080    0.0000 C   0  0
   10.0180   -1.8870    0.0000 C   0  0
   10.7680   -1.5450    0.0000 C   0  0
   10.8470   -0.7240    0.0000 C   0  0
   11.5980   -0.3810    0.0000 C   0  0
   12.2700   -0.8600    0.0000 C   0  0
   13.0200   -0.5180    0.0000 C   0  0
   13.6920   -0.9970    0.0000 C   0  0
   14.4430   -0.6550    0.0000 C   0  0
   15.1140   -1.1340    0.0000 C   0  0
   15.0350   -1.9550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09624

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16288

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   20.6610    2.9710    0.0000 C   0  0
   19.9290    2.5910    0.0000 C   0  0  1  0  0  0
   19.8920    1.7660    0.0000 C   0  0
   21.3560    2.5270    0.0000 O   0  0
   19.1600    1.3860    0.0000 O   0  0
   19.2330    3.0340    0.0000 O   0  0
   22.0880    2.9080    0.0000 P   0  0
   22.4690    2.1760    0.0000 O   0  0
   21.7080    3.6400    0.0000 O   0  0
   22.8200    3.2880    0.0000 O   0  0
   23.5160    2.8440    0.0000 C   0  0
   24.2480    3.2250    0.0000 C   0  0
   24.9440    2.7810    0.0000 N   0  0
   15.2070   -7.1100    0.0000 C   0  0
   15.9390   -6.7290    0.0000 C   0  0
   15.9760   -5.9050    0.0000 C   0  0
   16.7080   -5.5240    0.0000 C   0  0
   16.7440   -4.7000    0.0000 C   0  0
   17.4760   -4.3200    0.0000 C   0  0
   18.1720   -4.7640    0.0000 C   0  0
   18.1350   -5.5880    0.0000 C   0  0
   18.8310   -6.0320    0.0000 C   0  0
   19.5630   -5.6510    0.0000 C   0  0
   19.5990   -4.8270    0.0000 C   0  0
   20.3310   -4.4470    0.0000 C   0  0
   20.3680   -3.6220    0.0000 C   0  0
   19.6730   -3.1790    0.0000 C   0  0
   18.9400   -3.5590    0.0000 C   0  0
   18.2450   -3.1150    0.0000 C   0  0
   18.2820   -2.2910    0.0000 C   0  0
   17.5860   -1.8470    0.0000 C   0  0
   17.6230   -1.0230    0.0000 C   0  0
   18.3550   -0.6430    0.0000 C   0  0
   18.3920    0.1810    0.0000 C   0  0
   19.1240    0.5620    0.0000 C   0  0
   19.8190    0.1180    0.0000 O   0  0
    4.9580    3.6680    0.0000 C   0  0
    5.6540    3.2250    0.0000 C   0  0
    6.3860    3.6050    0.0000 C   0  0
    7.0810    3.1610    0.0000 C   0  0
    7.8130    3.5420    0.0000 C   0  0
    8.5080    3.0980    0.0000 C   0  0
    9.2410    3.4780    0.0000 C   0  0
    9.9360    3.0340    0.0000 C   0  0
   10.6680    3.4150    0.0000 C   0  0
   11.3640    2.9710    0.0000 C   0  0
   12.0960    3.3510    0.0000 C   0  0
   12.7910    2.9080    0.0000 C   0  0
   13.5230    3.2880    0.0000 C   0  0
   14.2190    2.8440    0.0000 C   0  0
   14.9510    3.2250    0.0000 C   0  0
   15.6460    2.7810    0.0000 C   0  0
   16.3780    3.1610    0.0000 C   0  0
   17.0740    2.7170    0.0000 C   0  0
   17.8060    3.0980    0.0000 C   0  0
   18.5010    2.6540    0.0000 C   0  0
   18.4650    1.8300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)

> <Source_Id>
HMDB09625

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16289

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.8560   -7.5920    0.0000 C   0  0
   18.1140   -7.2320    0.0000 C   0  0  1  0  0  0
   18.0540   -6.4090    0.0000 C   0  0
   19.5390   -7.1290    0.0000 O   0  0
   18.7370   -5.9460    0.0000 O   0  0
   17.4310   -7.6950    0.0000 O   0  0
   20.2810   -7.4890    0.0000 P   0  0
   20.6410   -6.7460    0.0000 O   0  0
   19.9210   -8.2310    0.0000 O   0  0
   21.0240   -7.8490    0.0000 O   0  0
   21.7060   -7.3860    0.0000 C   0  0
   22.4490   -7.7460    0.0000 C   0  0
   23.1320   -7.2830    0.0000 N   0  0
   12.2350   -5.1750    0.0000 C   0  0
   12.9770   -5.5350    0.0000 C   0  0
   13.6600   -5.0720    0.0000 C   0  0
   14.4020   -5.4320    0.0000 C   0  0
   15.0850   -4.9690    0.0000 C   0  0
   15.8270   -5.3290    0.0000 C   0  0
   16.5100   -4.8660    0.0000 C   0  0
   16.4510   -4.0430    0.0000 C   0  0
   15.7090   -3.6830    0.0000 C   0  0
   15.6490   -2.8600    0.0000 C   0  0
   16.3320   -2.3970    0.0000 C   0  0
   16.2730   -1.5740    0.0000 C   0  0
   16.9560   -1.1120    0.0000 C   0  0
   17.6980   -1.4720    0.0000 C   0  0
   18.3810   -1.0090    0.0000 C   0  0
   19.1230   -1.3690    0.0000 C   0  0
   19.1830   -2.1920    0.0000 C   0  0
   19.9250   -2.5520    0.0000 C   0  0
   19.9840   -3.3740    0.0000 C   0  0
   19.3010   -3.8370    0.0000 C   0  0
   19.3610   -4.6600    0.0000 C   0  0
   18.6780   -5.1230    0.0000 C   0  0
   17.9360   -4.7630    0.0000 O   0  0
    3.9800   -9.9060    0.0000 C   0  0
    4.6630   -9.4430    0.0000 C   0  0
    5.4050   -9.8030    0.0000 C   0  0
    6.0880   -9.3400    0.0000 C   0  0
    6.8310   -9.7000    0.0000 C   0  0
    7.5140   -9.2370    0.0000 C   0  0
    8.2560   -9.5970    0.0000 C   0  0
    8.9390   -9.1350    0.0000 C   0  0
    8.8790   -8.3120    0.0000 C   0  0
    9.5620   -7.8490    0.0000 C   0  0
   10.3050   -8.2090    0.0000 C   0  0
   10.9880   -7.7460    0.0000 C   0  0
   11.7300   -8.1060    0.0000 C   0  0
   12.4130   -7.6430    0.0000 C   0  0
   13.1550   -8.0030    0.0000 C   0  0
   13.8380   -7.5400    0.0000 C   0  0
   14.5800   -7.9000    0.0000 C   0  0
   15.2630   -7.4370    0.0000 C   0  0
   16.0060   -7.7970    0.0000 C   0  0
   16.6880   -7.3350    0.0000 C   0  0
   16.6290   -6.5120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))

> <Source_Id>
HMDB09626

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16290

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.4080   -7.7030    0.0000 C   0  0
   17.6660   -7.3430    0.0000 C   0  0  1  0  0  0
   17.6060   -6.5200    0.0000 C   0  0
   19.0910   -7.2400    0.0000 O   0  0
   18.2890   -6.0570    0.0000 O   0  0
   16.9830   -7.8050    0.0000 O   0  0
   19.8330   -7.6000    0.0000 P   0  0
   20.1930   -6.8570    0.0000 O   0  0
   19.4730   -8.3420    0.0000 O   0  0
   20.5760   -7.9600    0.0000 O   0  0
   21.2580   -7.4970    0.0000 C   0  0
   22.0010   -7.8570    0.0000 C   0  0
   22.6840   -7.3940    0.0000 N   0  0
   11.7860   -5.2850    0.0000 C   0  0
   12.5290   -5.6450    0.0000 C   0  0
   13.2120   -5.1830    0.0000 C   0  0
   13.9540   -5.5430    0.0000 C   0  0
   14.6370   -5.0800    0.0000 C   0  0
   15.3790   -5.4400    0.0000 C   0  0
   16.0620   -4.9770    0.0000 C   0  0
   16.0030   -4.1540    0.0000 C   0  0
   15.2600   -3.7940    0.0000 C   0  0
   15.2010   -2.9710    0.0000 C   0  0
   15.8840   -2.5080    0.0000 C   0  0
   15.8250   -1.6850    0.0000 C   0  0
   16.5080   -1.2230    0.0000 C   0  0
   17.2500   -1.5830    0.0000 C   0  0
   17.9330   -1.1200    0.0000 C   0  0
   18.6750   -1.4800    0.0000 C   0  0
   18.7340   -2.3030    0.0000 C   0  0
   19.4770   -2.6630    0.0000 C   0  0
   19.5360   -3.4850    0.0000 C   0  0
   18.8530   -3.9480    0.0000 C   0  0
   18.9130   -4.7710    0.0000 C   0  0
   18.2300   -5.2340    0.0000 C   0  0
   17.4880   -4.8740    0.0000 O   0  0
   11.4600  -10.6850    0.0000 C   0  0
   10.7180  -10.3250    0.0000 C   0  0
   10.0350  -10.7880    0.0000 C   0  0
    9.2920  -10.4280    0.0000 C   0  0
    8.6090  -10.8910    0.0000 C   0  0
    7.8670  -10.5310    0.0000 C   0  0
    7.8080   -9.7080    0.0000 C   0  0
    8.4910   -9.2450    0.0000 C   0  0
    8.4310   -8.4230    0.0000 C   0  0
    9.1140   -7.9600    0.0000 C   0  0
    9.8560   -8.3200    0.0000 C   0  0
   10.5390   -7.8570    0.0000 C   0  0
   11.2820   -8.2170    0.0000 C   0  0
   11.9650   -7.7540    0.0000 C   0  0
   12.7070   -8.1140    0.0000 C   0  0
   13.3900   -7.6510    0.0000 C   0  0
   14.1320   -8.0110    0.0000 C   0  0
   14.8150   -7.5480    0.0000 C   0  0
   15.5580   -7.9080    0.0000 C   0  0
   16.2400   -7.4450    0.0000 C   0  0
   16.1810   -6.6230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09627

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16291

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.5040   -5.6590    0.0000 C   0  0
   15.7470   -5.3310    0.0000 C   0  0  1  0  0  0
   15.6520   -4.5120    0.0000 C   0  0
   17.1660   -5.1670    0.0000 O   0  0
   16.3150   -4.0200    0.0000 O   0  0
   15.0840   -5.8230    0.0000 O   0  0
   17.9230   -5.4950    0.0000 P   0  0
   18.2510   -4.7380    0.0000 O   0  0
   17.5960   -6.2520    0.0000 O   0  0
   18.6800   -5.8230    0.0000 O   0  0
   19.3430   -5.3310    0.0000 C   0  0
   20.1000   -5.6590    0.0000 C   0  0
   20.7620   -5.1670    0.0000 N   0  0
    9.7850   -3.5280    0.0000 C   0  0
   10.5420   -3.8560    0.0000 C   0  0
   11.2040   -3.3640    0.0000 C   0  0
   11.9610   -3.6920    0.0000 C   0  0
   12.6240   -3.2000    0.0000 C   0  0
   13.3810   -3.5280    0.0000 C   0  0
   14.0430   -3.0360    0.0000 C   0  0
   13.9490   -2.2170    0.0000 C   0  0
   13.1920   -1.8890    0.0000 C   0  0
   13.0970   -1.0700    0.0000 C   0  0
   13.7600   -0.5780    0.0000 C   0  0
   13.6650    0.2420    0.0000 C   0  0
   14.3270    0.7340    0.0000 C   0  0
   15.0840    0.4060    0.0000 C   0  0
   15.7470    0.8980    0.0000 C   0  0
   16.5040    0.5700    0.0000 C   0  0
   16.5980   -0.2500    0.0000 C   0  0
   17.3560   -0.5780    0.0000 C   0  0
   17.4500   -1.3970    0.0000 C   0  0
   16.7880   -1.8890    0.0000 C   0  0
   16.8820   -2.7090    0.0000 C   0  0
   16.2200   -3.2000    0.0000 C   0  0
   15.4630   -2.8720    0.0000 O   0  0
   15.9360  -13.1990    0.0000 C   0  0
   15.1790  -12.8710    0.0000 C   0  0
   15.0840  -12.0520    0.0000 C   0  0
   14.3270  -11.7240    0.0000 C   0  0
   14.2330  -10.9040    0.0000 C   0  0
   13.4760  -10.5760    0.0000 C   0  0
   13.3810   -9.7570    0.0000 C   0  0
   12.6240   -9.4290    0.0000 C   0  0
   11.9610   -9.9210    0.0000 C   0  0
   11.2040   -9.5930    0.0000 C   0  0
   11.1100   -8.7730    0.0000 C   0  0
   10.3530   -8.4460    0.0000 C   0  0
   10.2580   -7.6260    0.0000 C   0  0
   10.9200   -7.1340    0.0000 C   0  0
   10.8260   -6.3150    0.0000 C   0  0
   11.4880   -5.8230    0.0000 C   0  0
   12.2450   -6.1510    0.0000 C   0  0
   12.9080   -5.6590    0.0000 C   0  0
   13.6650   -5.9870    0.0000 C   0  0
   14.3270   -5.4950    0.0000 C   0  0
   14.2330   -4.6760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09628

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16292

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.5580   -0.7040    0.0000 C   0  0
   16.8120   -1.0570    0.0000 C   0  0  1  0  0  0
   16.7440   -1.8790    0.0000 C   0  0
   18.2360   -1.1740    0.0000 O   0  0
   15.9980   -2.2320    0.0000 O   0  0
   16.1340   -0.5870    0.0000 O   0  0
   18.9820   -0.8220    0.0000 P   0  0
   19.3340   -1.5680    0.0000 O   0  0
   18.6300   -0.0760    0.0000 O   0  0
   19.7280   -0.4700    0.0000 O   0  0
   20.4060   -0.9390    0.0000 C   0  0
   21.1520   -0.5870    0.0000 C   0  0
   21.8300   -1.0570    0.0000 N   0  0
   22.3050   -3.9930    0.0000 C   0  0
   21.6270   -3.5240    0.0000 C   0  0
   20.8810   -3.8760    0.0000 C   0  0
   20.2030   -3.4060    0.0000 C   0  0
   19.4570   -3.7580    0.0000 C   0  0
   18.7790   -3.2890    0.0000 C   0  0
   18.0330   -3.6410    0.0000 C   0  0
   17.9650   -4.4630    0.0000 C   0  0
   18.6430   -4.9330    0.0000 C   0  0
   18.5750   -5.7550    0.0000 C   0  0
   17.8290   -6.1080    0.0000 C   0  0
   17.7610   -6.9300    0.0000 C   0  0
   17.0150   -7.2820    0.0000 C   0  0
   16.3370   -6.8120    0.0000 C   0  0
   15.5910   -7.1650    0.0000 C   0  0
   14.9130   -6.6950    0.0000 C   0  0
   14.9810   -5.8730    0.0000 C   0  0
   14.3030   -5.4030    0.0000 C   0  0
   14.3710   -4.5810    0.0000 C   0  0
   15.1170   -4.2280    0.0000 C   0  0
   15.1840   -3.4060    0.0000 C   0  0
   15.9300   -3.0540    0.0000 C   0  0
   16.6080   -3.5240    0.0000 O   0  0
   12.4720   -1.5270    0.0000 C   0  0
   11.7260   -1.8790    0.0000 C   0  0
   11.6580   -2.7010    0.0000 C   0  0
   10.9120   -3.0540    0.0000 C   0  0
   10.8440   -3.8760    0.0000 C   0  0
   10.0980   -4.2280    0.0000 C   0  0
    9.4200   -3.7580    0.0000 C   0  0
    9.4880   -2.9360    0.0000 C   0  0
    8.8100   -2.4660    0.0000 C   0  0
    8.8780   -1.6440    0.0000 C   0  0
    9.6240   -1.2920    0.0000 C   0  0
    9.6910   -0.4700    0.0000 C   0  0
   10.4370   -0.1170    0.0000 C   0  0
   11.1160   -0.5870    0.0000 C   0  0
   11.8620   -0.2350    0.0000 C   0  0
   12.5400   -0.7040    0.0000 C   0  0
   13.2860   -0.3520    0.0000 C   0  0
   13.9640   -0.8220    0.0000 C   0  0
   14.7100   -0.4700    0.0000 C   0  0
   15.3880   -0.9390    0.0000 C   0  0
   15.3200   -1.7620    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09629

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16293

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.7810   -6.6810    0.0000 C   0  0
   16.0240   -6.3540    0.0000 C   0  0  1  0  0  0
   15.9300   -5.5340    0.0000 C   0  0
   17.4440   -6.1900    0.0000 O   0  0
   16.5920   -5.0420    0.0000 O   0  0
   15.3620   -6.8450    0.0000 O   0  0
   18.2010   -6.5180    0.0000 P   0  0
   18.5290   -5.7600    0.0000 O   0  0
   17.8730   -7.2750    0.0000 O   0  0
   18.9580   -6.8450    0.0000 O   0  0
   19.6200   -6.3540    0.0000 C   0  0
   20.3770   -6.6810    0.0000 C   0  0
   21.0400   -6.1900    0.0000 N   0  0
   19.1470    3.9730    0.0000 C   0  0
   18.4850    3.4810    0.0000 C   0  0
   18.5790    2.6620    0.0000 C   0  0
   17.9170    2.1700    0.0000 C   0  0
   18.0120    1.3500    0.0000 C   0  0
   17.3490    0.8580    0.0000 C   0  0
   16.5920    1.1860    0.0000 C   0  0
   16.4970    2.0060    0.0000 C   0  0
   15.7400    2.3340    0.0000 C   0  0
   15.0780    1.8420    0.0000 C   0  0
   15.1720    1.0220    0.0000 C   0  0
   14.5100    0.5310    0.0000 C   0  0
   14.6050   -0.2890    0.0000 C   0  0
   15.3620   -0.6170    0.0000 C   0  0
   16.0240   -0.1250    0.0000 C   0  0
   16.7810   -0.4530    0.0000 C   0  0
   16.8760   -1.2720    0.0000 C   0  0
   17.6330   -1.6000    0.0000 C   0  0
   17.7280   -2.4200    0.0000 C   0  0
   17.0650   -2.9110    0.0000 C   0  0
   17.1600   -3.7310    0.0000 C   0  0
   16.4970   -4.2230    0.0000 C   0  0
   15.7400   -3.8950    0.0000 O   0  0
    9.1160  -15.0410    0.0000 C   0  0
    9.7780  -14.5490    0.0000 C   0  0
    9.6840  -13.7300    0.0000 C   0  0
   10.3460  -13.2380    0.0000 C   0  0
   10.2520  -12.4180    0.0000 C   0  0
    9.4940  -12.0900    0.0000 C   0  0
    9.4000  -11.2710    0.0000 C   0  0
   10.0620  -10.7790    0.0000 C   0  0
   10.8190  -11.1070    0.0000 C   0  0
   11.4820  -10.6150    0.0000 C   0  0
   11.3870   -9.7960    0.0000 C   0  0
   10.6300   -9.4680    0.0000 C   0  0
   10.5350   -8.6480    0.0000 C   0  0
   11.1980   -8.1570    0.0000 C   0  0
   11.1030   -7.3370    0.0000 C   0  0
   11.7660   -6.8450    0.0000 C   0  0
   12.5230   -7.1730    0.0000 C   0  0
   13.1850   -6.6810    0.0000 C   0  0
   13.9420   -7.0090    0.0000 C   0  0
   14.6050   -6.5180    0.0000 C   0  0
   14.5100   -5.6980    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09630

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16294

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.5580   -0.5990    0.0000 C   0  0
   16.8120   -0.9510    0.0000 C   0  0  1  0  0  0
   16.7440   -1.7730    0.0000 C   0  0
   18.2360   -1.0690    0.0000 O   0  0
   15.9980   -2.1260    0.0000 O   0  0
   16.1340   -0.4810    0.0000 O   0  0
   18.9820   -0.7160    0.0000 P   0  0
   19.3340   -1.4620    0.0000 O   0  0
   18.6300    0.0300    0.0000 O   0  0
   19.7280   -0.3640    0.0000 O   0  0
   20.4060   -0.8340    0.0000 C   0  0
   21.1520   -0.4810    0.0000 C   0  0
   21.8300   -0.9510    0.0000 N   0  0
   22.3050   -3.8880    0.0000 C   0  0
   21.6270   -3.4180    0.0000 C   0  0
   20.8810   -3.7700    0.0000 C   0  0
   20.2030   -3.3000    0.0000 C   0  0
   19.4570   -3.6530    0.0000 C   0  0
   18.7790   -3.1830    0.0000 C   0  0
   18.0330   -3.5350    0.0000 C   0  0
   17.9650   -4.3580    0.0000 C   0  0
   18.6430   -4.8270    0.0000 C   0  0
   18.5750   -5.6500    0.0000 C   0  0
   17.8290   -6.0020    0.0000 C   0  0
   17.7610   -6.8240    0.0000 C   0  0
   17.0150   -7.1760    0.0000 C   0  0
   16.3370   -6.7070    0.0000 C   0  0
   15.5910   -7.0590    0.0000 C   0  0
   14.9130   -6.5890    0.0000 C   0  0
   14.9810   -5.7670    0.0000 C   0  0
   14.3030   -5.2970    0.0000 C   0  0
   14.3710   -4.4750    0.0000 C   0  0
   15.1170   -4.1230    0.0000 C   0  0
   15.1840   -3.3000    0.0000 C   0  0
   15.9300   -2.9480    0.0000 C   0  0
   16.6080   -3.4180    0.0000 O   0  0
   13.0820   -2.7130    0.0000 C   0  0
   12.3360   -3.0660    0.0000 C   0  0
   12.2680   -3.8880    0.0000 C   0  0
   11.5220   -4.2400    0.0000 C   0  0
   10.8440   -3.7700    0.0000 C   0  0
   10.0980   -4.1230    0.0000 C   0  0
    9.4200   -3.6530    0.0000 C   0  0
    9.4880   -2.8310    0.0000 C   0  0
    8.8100   -2.3610    0.0000 C   0  0
    8.8780   -1.5380    0.0000 C   0  0
    9.6240   -1.1860    0.0000 C   0  0
    9.6910   -0.3640    0.0000 C   0  0
   10.4370   -0.0120    0.0000 C   0  0
   11.1160   -0.4810    0.0000 C   0  0
   11.8620   -0.1290    0.0000 C   0  0
   12.5400   -0.5990    0.0000 C   0  0
   13.2860   -0.2460    0.0000 C   0  0
   13.9640   -0.7160    0.0000 C   0  0
   14.7100   -0.3640    0.0000 C   0  0
   15.3880   -0.8340    0.0000 C   0  0
   15.3200   -1.6560    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09631

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16295

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.4210   -6.8610    0.0000 C   0  0
   16.6640   -6.5330    0.0000 C   0  0  1  0  0  0
   16.5700   -5.7140    0.0000 C   0  0
   18.0840   -6.3690    0.0000 O   0  0
   17.2320   -5.2220    0.0000 O   0  0
   16.0020   -7.0250    0.0000 O   0  0
   18.8410   -6.6970    0.0000 P   0  0
   19.1690   -5.9400    0.0000 O   0  0
   18.5130   -7.4540    0.0000 O   0  0
   19.5980   -7.0250    0.0000 O   0  0
   20.2600   -6.5330    0.0000 C   0  0
   21.0170   -6.8610    0.0000 C   0  0
   21.6800   -6.3690    0.0000 N   0  0
   14.1090    3.1380    0.0000 C   0  0
   14.8660    2.8100    0.0000 C   0  0
   15.5290    3.3020    0.0000 C   0  0
   16.2860    2.9740    0.0000 C   0  0
   16.9480    3.4650    0.0000 C   0  0
   17.7050    3.1380    0.0000 C   0  0
   17.8000    2.3180    0.0000 C   0  0
   17.1370    1.8260    0.0000 C   0  0
   16.3800    2.1540    0.0000 C   0  0
   15.7180    1.6620    0.0000 C   0  0
   15.8120    0.8430    0.0000 C   0  0
   15.1500    0.3510    0.0000 C   0  0
   15.2450   -0.4680    0.0000 C   0  0
   16.0020   -0.7960    0.0000 C   0  0
   16.6640   -0.3040    0.0000 C   0  0
   17.4210   -0.6320    0.0000 C   0  0
   17.5160   -1.4520    0.0000 C   0  0
   18.2730   -1.7800    0.0000 C   0  0
   18.3680   -2.5990    0.0000 C   0  0
   17.7050   -3.0910    0.0000 C   0  0
   17.8000   -3.9110    0.0000 C   0  0
   17.1370   -4.4020    0.0000 C   0  0
   16.3800   -4.0740    0.0000 O   0  0
    7.2010  -11.7780    0.0000 C   0  0
    7.8630  -11.2870    0.0000 C   0  0
    7.7690  -10.4670    0.0000 C   0  0
    8.4310   -9.9750    0.0000 C   0  0
    9.1880  -10.3030    0.0000 C   0  0
    9.2830  -11.1230    0.0000 C   0  0
   10.0400  -11.4500    0.0000 C   0  0
   10.7020  -10.9590    0.0000 C   0  0
   11.4590  -11.2870    0.0000 C   0  0
   12.1220  -10.7950    0.0000 C   0  0
   12.0270   -9.9750    0.0000 C   0  0
   11.2700   -9.6480    0.0000 C   0  0
   11.1760   -8.8280    0.0000 C   0  0
   11.8380   -8.3360    0.0000 C   0  0
   11.7430   -7.5170    0.0000 C   0  0
   12.4060   -7.0250    0.0000 C   0  0
   13.1630   -7.3530    0.0000 C   0  0
   13.8250   -6.8610    0.0000 C   0  0
   14.5820   -7.1890    0.0000 C   0  0
   15.2450   -6.6970    0.0000 C   0  0
   15.1500   -5.8780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09632

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16296

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   20.8580    3.3560    0.0000 C   0  0
   20.1270    2.9740    0.0000 C   0  0  1  0  0  0
   20.0930    2.1500    0.0000 C   0  0
   21.5550    2.9150    0.0000 O   0  0
   19.3620    1.7670    0.0000 O   0  0
   19.4300    3.4150    0.0000 O   0  0
   22.2860    3.2980    0.0000 P   0  0
   22.6680    2.5670    0.0000 O   0  0
   21.9030    4.0280    0.0000 O   0  0
   23.0160    3.6800    0.0000 O   0  0
   23.7130    3.2390    0.0000 C   0  0
   24.4440    3.6220    0.0000 C   0  0
   25.1410    3.1800    0.0000 N   0  0
   15.4360   -6.7410    0.0000 C   0  0
   16.1670   -6.3580    0.0000 C   0  0
   16.2010   -5.5340    0.0000 C   0  0
   16.9320   -5.1510    0.0000 C   0  0
   16.9660   -4.3270    0.0000 C   0  0
   17.6960   -3.9440    0.0000 C   0  0
   18.3930   -4.3860    0.0000 C   0  0
   18.3590   -5.2100    0.0000 C   0  0
   19.0560   -5.6520    0.0000 C   0  0
   19.7870   -5.2690    0.0000 C   0  0
   19.8210   -4.4450    0.0000 C   0  0
   20.5520   -4.0620    0.0000 C   0  0
   20.5860   -3.2380    0.0000 C   0  0
   19.8890   -2.7960    0.0000 C   0  0
   19.1580   -3.1790    0.0000 C   0  0
   18.4610   -2.7370    0.0000 C   0  0
   18.4950   -1.9130    0.0000 C   0  0
   17.7980   -1.4720    0.0000 C   0  0
   17.8320   -0.6470    0.0000 C   0  0
   18.5630   -0.2640    0.0000 C   0  0
   18.5970    0.5600    0.0000 C   0  0
   19.3280    0.9420    0.0000 C   0  0
   20.0250    0.5010    0.0000 O   0  0
    3.7250    4.0630    0.0000 C   0  0
    4.4220    3.6220    0.0000 C   0  0
    5.1530    4.0040    0.0000 C   0  0
    5.8500    3.5630    0.0000 C   0  0
    6.5810    3.9450    0.0000 C   0  0
    7.2780    3.5040    0.0000 C   0  0
    8.0080    3.8860    0.0000 C   0  0
    8.7050    3.4450    0.0000 C   0  0
    9.4360    3.8280    0.0000 C   0  0
   10.1330    3.3860    0.0000 C   0  0
   10.8640    3.7690    0.0000 C   0  0
   11.5610    3.3270    0.0000 C   0  0
   12.2920    3.7100    0.0000 C   0  0
   12.9880    3.2680    0.0000 C   0  0
   13.7190    3.6510    0.0000 C   0  0
   14.4160    3.2090    0.0000 C   0  0
   15.1470    3.5920    0.0000 C   0  0
   15.8440    3.1500    0.0000 C   0  0
   16.5750    3.5330    0.0000 C   0  0
   17.2720    3.0920    0.0000 C   0  0
   18.0020    3.4740    0.0000 C   0  0
   18.6990    3.0330    0.0000 C   0  0
   18.6650    2.2080    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)

> <Source_Id>
HMDB09633

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16297

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   19.0800   -8.0390    0.0000 C   0  0
   18.3410   -7.6730    0.0000 C   0  0  1  0  0  0
   18.2880   -6.8500    0.0000 C   0  0
   19.7670   -7.5810    0.0000 O   0  0
   18.9740   -6.3920    0.0000 O   0  0
   17.6540   -8.1300    0.0000 O   0  0
   20.5060   -7.9470    0.0000 P   0  0
   20.8720   -7.2080    0.0000 O   0  0
   20.1400   -8.6870    0.0000 O   0  0
   21.2450   -8.3130    0.0000 O   0  0
   21.9320   -7.8560    0.0000 C   0  0
   22.6710   -8.2220    0.0000 C   0  0
   23.3580   -7.7640    0.0000 N   0  0
   12.4780   -5.5690    0.0000 C   0  0
   13.2180   -5.9350    0.0000 C   0  0
   13.9040   -5.4770    0.0000 C   0  0
   14.6440   -5.8430    0.0000 C   0  0
   15.3300   -5.3860    0.0000 C   0  0
   16.0700   -5.7520    0.0000 C   0  0
   16.7560   -5.2940    0.0000 C   0  0
   16.7030   -4.4710    0.0000 C   0  0
   15.9640   -4.1050    0.0000 C   0  0
   15.9110   -3.2820    0.0000 C   0  0
   16.5980   -2.8240    0.0000 C   0  0
   16.5450   -2.0010    0.0000 C   0  0
   17.2320   -1.5440    0.0000 C   0  0
   17.9710   -1.9100    0.0000 C   0  0
   18.6580   -1.4520    0.0000 C   0  0
   19.3970   -1.8180    0.0000 C   0  0
   19.4500   -2.6420    0.0000 C   0  0
   20.1890   -3.0080    0.0000 C   0  0
   20.2420   -3.8310    0.0000 C   0  0
   19.5550   -4.2880    0.0000 C   0  0
   19.6080   -5.1120    0.0000 C   0  0
   18.9220   -5.5690    0.0000 C   0  0
   18.1820   -5.2030    0.0000 O   0  0
    2.7600  -10.3260    0.0000 C   0  0
    3.4470   -9.8680    0.0000 C   0  0
    4.1860  -10.2340    0.0000 C   0  0
    4.8730   -9.7770    0.0000 C   0  0
    5.6120  -10.1430    0.0000 C   0  0
    6.2990   -9.6850    0.0000 C   0  0
    7.0380  -10.0510    0.0000 C   0  0
    7.7250   -9.5940    0.0000 C   0  0
    7.6720   -8.7710    0.0000 C   0  0
    8.3580   -8.3130    0.0000 C   0  0
    9.0980   -8.6790    0.0000 C   0  0
    9.7840   -8.2220    0.0000 C   0  0
   10.5240   -8.5880    0.0000 C   0  0
   11.2100   -8.1300    0.0000 C   0  0
   11.9500   -8.4960    0.0000 C   0  0
   12.6370   -8.0390    0.0000 C   0  0
   13.3760   -8.4050    0.0000 C   0  0
   14.0630   -7.9470    0.0000 C   0  0
   14.8020   -8.3130    0.0000 C   0  0
   15.4890   -7.8560    0.0000 C   0  0
   16.2280   -8.2220    0.0000 C   0  0
   16.9150   -7.7640    0.0000 C   0  0
   16.8620   -6.9410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z))

> <Source_Id>
HMDB09634

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16298

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.6470   -8.1460    0.0000 C   0  0
   17.9080   -7.7800    0.0000 C   0  0  1  0  0  0
   17.8550   -6.9570    0.0000 C   0  0
   19.3340   -7.6890    0.0000 O   0  0
   18.5410   -6.4990    0.0000 O   0  0
   17.2210   -8.2380    0.0000 O   0  0
   20.0730   -8.0550    0.0000 P   0  0
   20.4390   -7.3150    0.0000 O   0  0
   19.7070   -8.7940    0.0000 O   0  0
   20.8120   -8.4200    0.0000 O   0  0
   21.4990   -7.9630    0.0000 C   0  0
   22.2380   -8.3290    0.0000 C   0  0
   22.9250   -7.8720    0.0000 N   0  0
   12.0450   -5.6760    0.0000 C   0  0
   12.7840   -6.0420    0.0000 C   0  0
   13.4710   -5.5850    0.0000 C   0  0
   14.2100   -5.9500    0.0000 C   0  0
   14.8970   -5.4930    0.0000 C   0  0
   15.6360   -5.8590    0.0000 C   0  0
   16.3230   -5.4020    0.0000 C   0  0
   16.2700   -4.5780    0.0000 C   0  0
   15.5310   -4.2120    0.0000 C   0  0
   15.4780   -3.3890    0.0000 C   0  0
   16.1650   -2.9320    0.0000 C   0  0
   16.1120   -2.1080    0.0000 C   0  0
   16.7980   -1.6510    0.0000 C   0  0
   17.5380   -2.0170    0.0000 C   0  0
   18.2240   -1.5600    0.0000 C   0  0
   18.9640   -1.9260    0.0000 C   0  0
   19.0170   -2.7490    0.0000 C   0  0
   19.7560   -3.1150    0.0000 C   0  0
   19.8090   -3.9380    0.0000 C   0  0
   19.1220   -4.3950    0.0000 C   0  0
   19.1750   -5.2190    0.0000 C   0  0
   18.4880   -5.6760    0.0000 C   0  0
   17.7490   -5.3100    0.0000 O   0  0
   10.2490  -11.1650    0.0000 C   0  0
    9.5100  -10.7990    0.0000 C   0  0
    8.8230  -11.2560    0.0000 C   0  0
    8.0840  -10.8900    0.0000 C   0  0
    7.3970  -11.3480    0.0000 C   0  0
    6.6580  -10.9820    0.0000 C   0  0
    6.6050  -10.1580    0.0000 C   0  0
    7.2920   -9.7010    0.0000 C   0  0
    7.2390   -8.8780    0.0000 C   0  0
    7.9250   -8.4200    0.0000 C   0  0
    8.6650   -8.7860    0.0000 C   0  0
    9.3510   -8.3290    0.0000 C   0  0
   10.0910   -8.6950    0.0000 C   0  0
   10.7770   -8.2380    0.0000 C   0  0
   11.5170   -8.6030    0.0000 C   0  0
   12.2030   -8.1460    0.0000 C   0  0
   12.9430   -8.5120    0.0000 C   0  0
   13.6290   -8.0550    0.0000 C   0  0
   14.3690   -8.4200    0.0000 C   0  0
   15.0560   -7.9630    0.0000 C   0  0
   15.7950   -8.3290    0.0000 C   0  0
   16.4820   -7.8720    0.0000 C   0  0
   16.4290   -7.0480    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09635

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16299

> <Molecular_Formula>
C49H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.0500   -7.0530    0.0000 C   0  0
   16.3000   -6.7110    0.0000 C   0  0  1  0  0  0
   16.2210   -5.8890    0.0000 C   0  0
   17.7220   -6.5740    0.0000 O   0  0
   16.8920   -5.4100    0.0000 O   0  0
   15.6280   -7.1900    0.0000 O   0  0
   18.4730   -6.9160    0.0000 P   0  0
   18.8150   -6.1650    0.0000 O   0  0
   18.1310   -7.6670    0.0000 O   0  0
   19.2240   -7.2580    0.0000 O   0  0
   19.8950   -6.7790    0.0000 C   0  0
   20.6460   -7.1210    0.0000 C   0  0
   21.3180   -6.6420    0.0000 N   0  0
   19.6190    3.5540    0.0000 C   0  0
   18.9470    3.0750    0.0000 C   0  0
   19.0260    2.2540    0.0000 C   0  0
   18.3540    1.7750    0.0000 C   0  0
   18.4330    0.9540    0.0000 C   0  0
   17.7620    0.4750    0.0000 C   0  0
   17.0110    0.8170    0.0000 C   0  0
   16.9320    1.6380    0.0000 C   0  0
   16.1810    1.9800    0.0000 C   0  0
   15.5100    1.5010    0.0000 C   0  0
   15.5890    0.6800    0.0000 C   0  0
   14.9170    0.2010    0.0000 C   0  0
   14.9960   -0.6200    0.0000 C   0  0
   15.7470   -0.9620    0.0000 C   0  0
   16.4180   -0.4830    0.0000 C   0  0
   17.1690   -0.8250    0.0000 C   0  0
   17.2480   -1.6460    0.0000 C   0  0
   17.9990   -1.9890    0.0000 C   0  0
   18.0780   -2.8100    0.0000 C   0  0
   17.4060   -3.2890    0.0000 C   0  0
   17.4850   -4.1100    0.0000 C   0  0
   16.8130   -4.5890    0.0000 C   0  0
   16.0630   -4.2470    0.0000 O   0  0
    7.8050  -15.4020    0.0000 C   0  0
    8.4770  -14.9230    0.0000 C   0  0
    8.3980  -14.1020    0.0000 C   0  0
    9.0690  -13.6220    0.0000 C   0  0
    8.9900  -12.8010    0.0000 C   0  0
    8.2400  -12.4590    0.0000 C   0  0
    8.1610  -11.6380    0.0000 C   0  0
    8.8320  -11.1590    0.0000 C   0  0
    9.5830  -11.5010    0.0000 C   0  0
   10.2550  -11.0220    0.0000 C   0  0
   10.1760  -10.2010    0.0000 C   0  0
    9.4250   -9.8590    0.0000 C   0  0
    9.3460   -9.0370    0.0000 C   0  0
   10.0180   -8.5580    0.0000 C   0  0
    9.9390   -7.7370    0.0000 C   0  0
   10.6100   -7.2580    0.0000 C   0  0
   11.3610   -7.6000    0.0000 C   0  0
   12.0330   -7.1210    0.0000 C   0  0
   12.7830   -7.4630    0.0000 C   0  0
   13.4550   -6.9840    0.0000 C   0  0
   14.2060   -7.3260    0.0000 C   0  0
   14.8770   -6.8480    0.0000 C   0  0
   14.7980   -6.0260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09636

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16300

> <Molecular_Formula>
C49H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.562156

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.2030   -5.5810    0.0000 C   0  0
   16.4460   -5.2540    0.0000 C   0  0  1  0  0  0
   15.7840   -5.7450    0.0000 C   0  0
   17.8660   -5.0900    0.0000 O   0  0
   15.0260   -5.4180    0.0000 O   0  0
   16.3510   -4.4340    0.0000 O   0  0
   18.6230   -5.4180    0.0000 P   0  0
   18.9500   -4.6600    0.0000 O   0  0
   18.2950   -6.1750    0.0000 O   0  0
   19.3800   -5.7450    0.0000 O   0  0
   20.0420   -5.2540    0.0000 C   0  0
   20.7990   -5.5810    0.0000 C   0  0
   21.4620   -5.0900    0.0000 N   0  0
    9.3480  -12.3020    0.0000 C   0  0
    9.2540  -11.4820    0.0000 C   0  0
    8.4970  -11.1540    0.0000 C   0  0
    8.4020  -10.3350    0.0000 C   0  0
    7.6450  -10.0070    0.0000 C   0  0
    7.5500   -9.1880    0.0000 C   0  0
    8.2130   -8.6960    0.0000 C   0  0
    8.9700   -9.0240    0.0000 C   0  0
    9.0650   -9.8430    0.0000 C   0  0
    9.8220  -10.1710    0.0000 C   0  0
   10.4840   -9.6790    0.0000 C   0  0
   11.2410  -10.0070    0.0000 C   0  0
   11.9040   -9.5150    0.0000 C   0  0
   11.8090   -8.6960    0.0000 C   0  0
   11.0520   -8.3680    0.0000 C   0  0
   10.9570   -7.5480    0.0000 C   0  0
   11.6200   -7.0570    0.0000 C   0  0
   11.5250   -6.2370    0.0000 C   0  0
   12.1880   -5.7450    0.0000 C   0  0
   12.9450   -6.0730    0.0000 C   0  0
   13.6070   -5.5810    0.0000 C   0  0
   14.3640   -5.9090    0.0000 C   0  0
   14.4590   -6.7290    0.0000 O   0  0
   10.9570    4.9090    0.0000 C   0  0
   11.0520    4.0890    0.0000 C   0  0
   11.8090    3.7620    0.0000 C   0  0
   11.9040    2.9420    0.0000 C   0  0
   12.6610    2.6140    0.0000 C   0  0
   12.7550    1.7950    0.0000 C   0  0
   12.0930    1.3030    0.0000 C   0  0
   11.3360    1.6310    0.0000 C   0  0
   10.6730    1.1390    0.0000 C   0  0
   10.7680    0.3190    0.0000 C   0  0
   11.5250   -0.0080    0.0000 C   0  0
   12.1880    0.4830    0.0000 C   0  0
   12.9450    0.1550    0.0000 C   0  0
   13.0390   -0.6640    0.0000 C   0  0
   12.3770   -1.1560    0.0000 C   0  0
   12.4710   -1.9750    0.0000 C   0  0
   13.2280   -2.3030    0.0000 C   0  0
   13.8910   -1.8120    0.0000 C   0  0
   14.6480   -2.1390    0.0000 C   0  0
   14.7430   -2.9590    0.0000 C   0  0
   15.5000   -3.2870    0.0000 C   0  0
   15.5940   -4.1060    0.0000 C   0  0
   14.9320   -4.5980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09637

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16301

> <Molecular_Formula>
C49H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.546506

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.6690   -7.2260    0.0000 C   0  0
   16.9180   -6.8840    0.0000 C   0  0  1  0  0  0
   16.8400   -6.0630    0.0000 C   0  0
   18.3410   -6.7470    0.0000 O   0  0
   17.5110   -5.5840    0.0000 O   0  0
   16.2470   -7.3630    0.0000 O   0  0
   19.0920   -7.0900    0.0000 P   0  0
   19.4340   -6.3390    0.0000 O   0  0
   18.7490   -7.8400    0.0000 O   0  0
   19.8420   -7.4320    0.0000 O   0  0
   20.5140   -6.9530    0.0000 C   0  0
   21.2650   -7.2950    0.0000 C   0  0
   21.9360   -6.8160    0.0000 N   0  0
   14.5480    2.8330    0.0000 C   0  0
   15.2990    2.4910    0.0000 C   0  0
   15.9700    2.9700    0.0000 C   0  0
   16.7210    2.6280    0.0000 C   0  0
   17.3930    3.1070    0.0000 C   0  0
   18.1430    2.7650    0.0000 C   0  0
   18.2220    1.9440    0.0000 C   0  0
   17.5510    1.4650    0.0000 C   0  0
   16.8000    1.8070    0.0000 C   0  0
   16.1280    1.3280    0.0000 C   0  0
   16.2070    0.5070    0.0000 C   0  0
   15.5360    0.0280    0.0000 C   0  0
   15.6150   -0.7940    0.0000 C   0  0
   16.3650   -1.1360    0.0000 C   0  0
   17.0370   -0.6570    0.0000 C   0  0
   17.7880   -0.9990    0.0000 C   0  0
   17.8670   -1.8200    0.0000 C   0  0
   18.6180   -2.1620    0.0000 C   0  0
   18.6960   -2.9840    0.0000 C   0  0
   18.0250   -3.4620    0.0000 C   0  0
   18.1040   -4.2840    0.0000 C   0  0
   17.4320   -4.7630    0.0000 C   0  0
   16.6820   -4.4210    0.0000 O   0  0
    5.9350  -12.0850    0.0000 C   0  0
    6.6060  -11.6060    0.0000 C   0  0
    6.5270  -10.7850    0.0000 C   0  0
    7.1990  -10.3060    0.0000 C   0  0
    7.9500  -10.6480    0.0000 C   0  0
    8.0290  -11.4690    0.0000 C   0  0
    8.7790  -11.8120    0.0000 C   0  0
    9.4510  -11.3320    0.0000 C   0  0
   10.2020  -11.6750    0.0000 C   0  0
   10.8730  -11.1960    0.0000 C   0  0
   10.7940  -10.3740    0.0000 C   0  0
   10.0440  -10.0320    0.0000 C   0  0
    9.9650   -9.2110    0.0000 C   0  0
   10.6360   -8.7320    0.0000 C   0  0
   10.5570   -7.9110    0.0000 C   0  0
   11.2290   -7.4320    0.0000 C   0  0
   11.9800   -7.7740    0.0000 C   0  0
   12.6510   -7.2950    0.0000 C   0  0
   13.4020   -7.6370    0.0000 C   0  0
   14.0740   -7.1580    0.0000 C   0  0
   14.8240   -7.5000    0.0000 C   0  0
   15.4960   -7.0210    0.0000 C   0  0
   15.4170   -6.2000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09638

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16302

> <Molecular_Formula>
C49H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.546506

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.1210   -5.5270    0.0000 C   0  0
   16.3640   -5.1990    0.0000 C   0  0  1  0  0  0
   15.7010   -5.6910    0.0000 C   0  0
   17.7830   -5.0350    0.0000 O   0  0
   14.9440   -5.3630    0.0000 O   0  0
   16.2690   -4.3800    0.0000 O   0  0
   18.5400   -5.3630    0.0000 P   0  0
   18.8680   -4.6060    0.0000 O   0  0
   18.2120   -6.1200    0.0000 O   0  0
   19.2970   -5.6910    0.0000 O   0  0
   19.9600   -5.1990    0.0000 C   0  0
   20.7170   -5.5270    0.0000 C   0  0
   21.3790   -5.0350    0.0000 N   0  0
    9.2660  -12.2470    0.0000 C   0  0
    9.1710  -11.4280    0.0000 C   0  0
    8.4140  -11.1000    0.0000 C   0  0
    8.3200  -10.2800    0.0000 C   0  0
    7.5630   -9.9520    0.0000 C   0  0
    7.4680   -9.1330    0.0000 C   0  0
    8.1300   -8.6410    0.0000 C   0  0
    8.8880   -8.9690    0.0000 C   0  0
    8.9820   -9.7890    0.0000 C   0  0
    9.7390  -10.1160    0.0000 C   0  0
   10.4020   -9.6250    0.0000 C   0  0
   11.1590   -9.9520    0.0000 C   0  0
   11.8210   -9.4610    0.0000 C   0  0
   11.7260   -8.6410    0.0000 C   0  0
   10.9690   -8.3130    0.0000 C   0  0
   10.8750   -7.4940    0.0000 C   0  0
   11.5370   -7.0020    0.0000 C   0  0
   11.4430   -6.1830    0.0000 C   0  0
   12.1050   -5.6910    0.0000 C   0  0
   12.8620   -6.0190    0.0000 C   0  0
   13.5240   -5.5270    0.0000 C   0  0
   14.2820   -5.8550    0.0000 C   0  0
   14.3760   -6.6740    0.0000 O   0  0
   12.2940    5.1270    0.0000 C   0  0
   12.3890    4.3080    0.0000 C   0  0
   13.1460    3.9800    0.0000 C   0  0
   13.2410    3.1600    0.0000 C   0  0
   12.5780    2.6690    0.0000 C   0  0
   12.6730    1.8490    0.0000 C   0  0
   12.0100    1.3570    0.0000 C   0  0
   11.2530    1.6850    0.0000 C   0  0
   10.5910    1.1930    0.0000 C   0  0
   10.6860    0.3740    0.0000 C   0  0
   11.4430    0.0460    0.0000 C   0  0
   12.1050    0.5380    0.0000 C   0  0
   12.8620    0.2100    0.0000 C   0  0
   12.9570   -0.6100    0.0000 C   0  0
   12.2940   -1.1010    0.0000 C   0  0
   12.3890   -1.9210    0.0000 C   0  0
   13.1460   -2.2490    0.0000 C   0  0
   13.8080   -1.7570    0.0000 C   0  0
   14.5660   -2.0850    0.0000 C   0  0
   14.6600   -2.9040    0.0000 C   0  0
   15.4170   -3.2320    0.0000 C   0  0
   15.5120   -4.0520    0.0000 C   0  0
   14.8490   -4.5440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09639

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16303

> <Molecular_Formula>
C49H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.530856

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   21.0480    3.7410    0.0000 C   0  0
   20.3190    3.3560    0.0000 C   0  0  1  0  0  0
   20.2870    2.5320    0.0000 C   0  0
   21.7470    3.3010    0.0000 O   0  0
   19.5570    2.1470    0.0000 O   0  0
   19.6210    3.7960    0.0000 O   0  0
   22.4760    3.6860    0.0000 P   0  0
   22.8610    2.9560    0.0000 O   0  0
   22.0920    4.4160    0.0000 O   0  0
   23.2060    4.0710    0.0000 O   0  0
   23.9040    3.6310    0.0000 C   0  0
   24.6340    4.0160    0.0000 C   0  0
   25.3320    3.5760    0.0000 N   0  0
   15.6540   -6.3710    0.0000 C   0  0
   16.3840   -5.9870    0.0000 C   0  0
   16.4160   -5.1620    0.0000 C   0  0
   17.1460   -4.7780    0.0000 C   0  0
   17.1770   -3.9530    0.0000 C   0  0
   17.9070   -3.5680    0.0000 C   0  0
   18.6050   -4.0080    0.0000 C   0  0
   18.5740   -4.8330    0.0000 C   0  0
   19.2720   -5.2720    0.0000 C   0  0
   20.0010   -4.8880    0.0000 C   0  0
   20.0330   -4.0630    0.0000 C   0  0
   20.7630   -3.6780    0.0000 C   0  0
   20.7950   -2.8540    0.0000 C   0  0
   20.0970   -2.4140    0.0000 C   0  0
   19.3670   -2.7990    0.0000 C   0  0
   18.6690   -2.3590    0.0000 C   0  0
   18.7000   -1.5350    0.0000 C   0  0
   18.0020   -1.0950    0.0000 C   0  0
   18.0340   -0.2710    0.0000 C   0  0
   18.7640    0.1140    0.0000 C   0  0
   18.7960    0.9380    0.0000 C   0  0
   19.5250    1.3230    0.0000 C   0  0
   20.2240    0.8830    0.0000 O   0  0
    2.4860    4.4560    0.0000 C   0  0
    3.1840    4.0160    0.0000 C   0  0
    3.9140    4.4010    0.0000 C   0  0
    4.6120    3.9610    0.0000 C   0  0
    5.3420    4.3460    0.0000 C   0  0
    6.0400    3.9060    0.0000 C   0  0
    6.7700    4.2910    0.0000 C   0  0
    7.4680    3.8510    0.0000 C   0  0
    8.1980    4.2360    0.0000 C   0  0
    8.8960    3.7960    0.0000 C   0  0
    9.6250    4.1810    0.0000 C   0  0
   10.3240    3.7410    0.0000 C   0  0
   11.0530    4.1260    0.0000 C   0  0
   11.7510    3.6860    0.0000 C   0  0
   12.4810    4.0710    0.0000 C   0  0
   13.1790    3.6310    0.0000 C   0  0
   13.9090    4.0160    0.0000 C   0  0
   14.6070    3.5760    0.0000 C   0  0
   15.3370    3.9610    0.0000 C   0  0
   16.0350    3.5210    0.0000 C   0  0
   16.7650    3.9060    0.0000 C   0  0
   17.4630    3.4660    0.0000 C   0  0
   18.1930    3.8510    0.0000 C   0  0
   18.8910    3.4110    0.0000 C   0  0
   18.8590    2.5870    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/24:0)

> <Source_Id>
HMDB09640

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16304

> <Molecular_Formula>
C51H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.656056

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   19.2960   -8.4840    0.0000 C   0  0
   18.5590   -8.1130    0.0000 C   0  0  1  0  0  0
   18.5120   -7.2900    0.0000 C   0  0
   19.9860   -8.0310    0.0000 O   0  0
   19.2010   -6.8370    0.0000 O   0  0
   17.8700   -8.5660    0.0000 O   0  0
   20.7230   -8.4020    0.0000 P   0  0
   21.0930   -7.6650    0.0000 O   0  0
   20.3520   -9.1390    0.0000 O   0  0
   21.4600   -8.7720    0.0000 O   0  0
   22.1490   -8.3190    0.0000 C   0  0
   22.8860   -8.6900    0.0000 C   0  0
   23.5760   -8.2370    0.0000 N   0  0
   12.7100   -5.9720    0.0000 C   0  0
   13.4470   -6.3430    0.0000 C   0  0
   14.1370   -5.8900    0.0000 C   0  0
   14.8740   -6.2600    0.0000 C   0  0
   15.5630   -5.8070    0.0000 C   0  0
   16.3000   -6.1780    0.0000 C   0  0
   16.9900   -5.7250    0.0000 C   0  0
   16.9420   -4.9010    0.0000 C   0  0
   16.2050   -4.5310    0.0000 C   0  0
   16.1580   -3.7070    0.0000 C   0  0
   16.8470   -3.2540    0.0000 C   0  0
   16.8000   -2.4300    0.0000 C   0  0
   17.4890   -1.9770    0.0000 C   0  0
   18.2260   -2.3480    0.0000 C   0  0
   18.9160   -1.8950    0.0000 C   0  0
   19.6530   -2.2660    0.0000 C   0  0
   19.7000   -3.0890    0.0000 C   0  0
   20.4380   -3.4600    0.0000 C   0  0
   20.4850   -4.2840    0.0000 C   0  0
   19.7960   -4.7360    0.0000 C   0  0
   19.8430   -5.5600    0.0000 C   0  0
   19.1540   -6.0130    0.0000 C   0  0
   18.4160   -5.6420    0.0000 O   0  0
    1.5350  -10.7490    0.0000 C   0  0
    2.2250  -10.2960    0.0000 C   0  0
    2.9620  -10.6670    0.0000 C   0  0
    3.6520  -10.2140    0.0000 C   0  0
    4.3890  -10.5840    0.0000 C   0  0
    5.0780  -10.1310    0.0000 C   0  0
    5.8150  -10.5020    0.0000 C   0  0
    6.5050  -10.0490    0.0000 C   0  0
    6.4570   -9.2250    0.0000 C   0  0
    7.1470   -8.7720    0.0000 C   0  0
    7.8840   -9.1430    0.0000 C   0  0
    8.5730   -8.6900    0.0000 C   0  0
    9.3100   -9.0610    0.0000 C   0  0
   10.0000   -8.6080    0.0000 C   0  0
   10.7370   -8.9780    0.0000 C   0  0
   11.4260   -8.5250    0.0000 C   0  0
   12.1630   -8.8960    0.0000 C   0  0
   12.8530   -8.4430    0.0000 C   0  0
   13.5900   -8.8140    0.0000 C   0  0
   14.2790   -8.3600    0.0000 C   0  0
   15.0160   -8.7310    0.0000 C   0  0
   15.7060   -8.2780    0.0000 C   0  0
   16.4430   -8.6490    0.0000 C   0  0
   17.1330   -8.1960    0.0000 C   0  0
   17.0850   -7.3720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z))

> <Source_Id>
HMDB09641

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16305

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   11.9980   -1.2800    0.0000 C   0  0
   12.7130   -0.8680    0.0000 C   0  0  1  0  0  0
   12.7130   -0.0430    0.0000 C   0  0
   11.9980   -2.1050    0.0000 O   0  0
   13.4270    0.3700    0.0000 O   0  0
   13.4270   -1.2800    0.0000 O   0  0
   11.2840   -2.5180    0.0000 P   0  0
   11.6960   -3.2320    0.0000 O   0  0
   10.8710   -1.8030    0.0000 O   0  0
   10.5690   -2.9300    0.0000 O   0  0
   10.5690   -3.7550    0.0000 C   0  0
    9.8550   -4.1680    0.0000 C   0  0
    9.8550   -4.9930    0.0000 N   0  0
    6.9970    1.6070    0.0000 C   0  0
    7.7110    1.1950    0.0000 C   0  0
    8.4260    1.6070    0.0000 C   0  0
    9.1400    1.1950    0.0000 C   0  0
    9.8550    1.6070    0.0000 C   0  0
   10.5690    1.1950    0.0000 C   0  0
   11.2840    1.6070    0.0000 C   0  0
   11.2840    2.4320    0.0000 C   0  0
   10.5690    2.8450    0.0000 C   0  0
   10.5690    3.6700    0.0000 C   0  0
   11.2840    4.0820    0.0000 C   0  0
   11.2840    4.9070    0.0000 C   0  0
   11.9980    5.3200    0.0000 C   0  0
   12.7130    4.9070    0.0000 C   0  0
   13.4270    5.3200    0.0000 C   0  0
   14.1420    4.9070    0.0000 C   0  0
   14.1420    4.0820    0.0000 C   0  0
   14.8560    3.6700    0.0000 C   0  0
   14.8560    2.8450    0.0000 C   0  0
   14.1420    2.4320    0.0000 C   0  0
   14.1420    1.6070    0.0000 C   0  0
   13.4270    1.1950    0.0000 C   0  0
   12.7130    1.6070    0.0000 O   0  0
   13.4270   -2.1050    0.0000 C   0  0
   14.1420   -2.5180    0.0000 C   0  0
   14.8560   -2.1050    0.0000 C   0  0
   15.5700   -2.5180    0.0000 C   0  0
   16.2850   -2.1050    0.0000 C   0  0
   16.9990   -2.5180    0.0000 C   0  0
   17.7140   -2.1050    0.0000 C   0  0
   18.4280   -2.5180    0.0000 C   0  0
   19.1430   -2.1050    0.0000 C   0  0
   19.8570   -2.5180    0.0000 C   0  0
   20.5720   -2.1050    0.0000 C   0  0
   21.2860   -2.5180    0.0000 C   0  0
   22.0010   -2.1050    0.0000 C   0  0
   22.7150   -2.5180    0.0000 C   0  0
   23.4300   -2.1050    0.0000 C   0  0
   24.1440   -2.5180    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm16:0)

> <Source_Id>
HMDB09642

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16306

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   12.0430   -1.5890    0.0000 C   0  0
   12.7570   -1.1770    0.0000 C   0  0  1  0  0  0
   12.7570   -0.3520    0.0000 C   0  0
   12.0430   -2.4140    0.0000 O   0  0
   13.4720    0.0610    0.0000 O   0  0
   13.4720   -1.5890    0.0000 O   0  0
   11.3280   -2.8270    0.0000 P   0  0
   11.7410   -3.5410    0.0000 O   0  0
   10.9160   -2.1120    0.0000 O   0  0
   10.6140   -3.2390    0.0000 O   0  0
   10.6140   -4.0640    0.0000 C   0  0
    9.8990   -4.4770    0.0000 C   0  0
    9.8990   -5.3020    0.0000 N   0  0
    7.0420    1.2980    0.0000 C   0  0
    7.7560    0.8860    0.0000 C   0  0
    8.4700    1.2980    0.0000 C   0  0
    9.1850    0.8860    0.0000 C   0  0
    9.8990    1.2980    0.0000 C   0  0
   10.6140    0.8860    0.0000 C   0  0
   11.3280    1.2980    0.0000 C   0  0
   11.3280    2.1230    0.0000 C   0  0
   10.6140    2.5360    0.0000 C   0  0
   10.6140    3.3610    0.0000 C   0  0
   11.3280    3.7730    0.0000 C   0  0
   11.3280    4.5980    0.0000 C   0  0
   12.0430    5.0110    0.0000 C   0  0
   12.7570    4.5980    0.0000 C   0  0
   13.4720    5.0110    0.0000 C   0  0
   14.1860    4.5980    0.0000 C   0  0
   14.1860    3.7730    0.0000 C   0  0
   14.9010    3.3610    0.0000 C   0  0
   14.9010    2.5360    0.0000 C   0  0
   14.1860    2.1230    0.0000 C   0  0
   14.1860    1.2980    0.0000 C   0  0
   13.4720    0.8860    0.0000 C   0  0
   12.7570    1.2980    0.0000 O   0  0
   13.4720   -2.4140    0.0000 C   0  0
   14.1860   -2.8270    0.0000 C   0  0
   14.9010   -2.4140    0.0000 C   0  0
   15.6150   -2.8270    0.0000 C   0  0
   16.3300   -2.4140    0.0000 C   0  0
   17.0440   -2.8270    0.0000 C   0  0
   17.7590   -2.4140    0.0000 C   0  0
   18.4730   -2.8270    0.0000 C   0  0
   19.1880   -2.4140    0.0000 C   0  0
   19.9020   -2.8270    0.0000 C   0  0
   20.6160   -2.4140    0.0000 C   0  0
   21.3310   -2.8270    0.0000 C   0  0
   22.0450   -2.4140    0.0000 C   0  0
   22.7600   -2.8270    0.0000 C   0  0
   23.4740   -2.4140    0.0000 C   0  0
   24.1890   -2.8270    0.0000 C   0  0
   24.9030   -2.4140    0.0000 C   0  0
   25.6180   -2.8270    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0)

> <Source_Id>
HMDB09643

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16307

> <Molecular_Formula>
C45H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.567241

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.5570   -3.4200    0.0000 C   0  0
   14.8000   -3.0920    0.0000 C   0  0  1  0  0  0
   14.1370   -3.5840    0.0000 C   0  0
   16.2190   -2.9280    0.0000 O   0  0
   13.3800   -3.2560    0.0000 O   0  0
   14.7050   -2.2730    0.0000 O   0  0
   16.9760   -3.2560    0.0000 P   0  0
   17.3040   -2.4990    0.0000 O   0  0
   16.6480   -4.0130    0.0000 O   0  0
   17.7330   -3.5840    0.0000 O   0  0
   18.3960   -3.0920    0.0000 C   0  0
   19.1530   -3.4200    0.0000 C   0  0
   19.8150   -2.9280    0.0000 N   0  0
   16.2190   -9.1570    0.0000 C   0  0
   16.1250   -8.3380    0.0000 C   0  0
   15.3680   -8.0100    0.0000 C   0  0
   15.2730   -7.1900    0.0000 C   0  0
   14.5160   -6.8620    0.0000 C   0  0
   14.4210   -6.0430    0.0000 C   0  0
   13.6640   -5.7150    0.0000 C   0  0
   13.0020   -6.2070    0.0000 C   0  0
   13.0960   -7.0260    0.0000 C   0  0
   12.4340   -7.5180    0.0000 C   0  0
   11.6770   -7.1900    0.0000 C   0  0
   11.0140   -7.6820    0.0000 C   0  0
   10.2570   -7.3540    0.0000 C   0  0
   10.1630   -6.5340    0.0000 C   0  0
    9.4060   -6.2070    0.0000 C   0  0
    9.3110   -5.3870    0.0000 C   0  0
    9.9730   -4.8950    0.0000 C   0  0
    9.8790   -4.0760    0.0000 C   0  0
   10.5410   -3.5840    0.0000 C   0  0
   11.2980   -3.9120    0.0000 C   0  0
   11.9610   -3.4200    0.0000 C   0  0
   12.7180   -3.7480    0.0000 C   0  0
   12.8120   -4.5680    0.0000 O   0  0
   13.9480   -1.9450    0.0000 C   0  0
   13.8530   -1.1260    0.0000 C   0  0
   14.5160   -0.6340    0.0000 C   0  0
   14.4210    0.1860    0.0000 C   0  0
   15.0840    0.6780    0.0000 C   0  0
   14.9890    1.4970    0.0000 C   0  0
   15.6510    1.9890    0.0000 C   0  0
   15.5570    2.8080    0.0000 C   0  0
   16.2190    3.3000    0.0000 C   0  0
   16.1250    4.1200    0.0000 C   0  0
   16.7870    4.6110    0.0000 C   0  0
   17.5440    4.2840    0.0000 C   0  0
   17.6390    3.4640    0.0000 C   0  0
   16.9760    2.9720    0.0000 C   0  0
   17.0710    2.1530    0.0000 C   0  0
   16.4080    1.6610    0.0000 C   0  0
   16.5030    0.8420    0.0000 C   0  0
   15.8410    0.3500    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Source_Id>
HMDB09644

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16308

> <Molecular_Formula>
C45H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.551591

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.8720   -3.1600    0.0000 C   0  0
   15.1150   -2.8330    0.0000 C   0  0  1  0  0  0
   14.4520   -3.3240    0.0000 C   0  0
   16.5340   -2.6690    0.0000 O   0  0
   13.6950   -2.9960    0.0000 O   0  0
   15.0200   -2.0130    0.0000 O   0  0
   17.2910   -2.9960    0.0000 P   0  0
   17.6190   -2.2390    0.0000 O   0  0
   16.9640   -3.7540    0.0000 O   0  0
   18.0480   -3.3240    0.0000 O   0  0
   18.7110   -2.8330    0.0000 C   0  0
   19.4680   -3.1600    0.0000 C   0  0
   20.1300   -2.6690    0.0000 N   0  0
   16.5340   -8.8970    0.0000 C   0  0
   16.4400   -8.0780    0.0000 C   0  0
   15.6820   -7.7500    0.0000 C   0  0
   15.5880   -6.9300    0.0000 C   0  0
   14.8310   -6.6020    0.0000 C   0  0
   14.7360   -5.7830    0.0000 C   0  0
   13.9790   -5.4550    0.0000 C   0  0
   13.3170   -5.9470    0.0000 C   0  0
   13.4110   -6.7660    0.0000 C   0  0
   12.7490   -7.2580    0.0000 C   0  0
   11.9920   -6.9300    0.0000 C   0  0
   11.3290   -7.4220    0.0000 C   0  0
   10.5720   -7.0940    0.0000 C   0  0
   10.4780   -6.2750    0.0000 C   0  0
    9.7210   -5.9470    0.0000 C   0  0
    9.6260   -5.1270    0.0000 C   0  0
   10.2880   -4.6360    0.0000 C   0  0
   10.1940   -3.8160    0.0000 C   0  0
   10.8560   -3.3240    0.0000 C   0  0
   11.6130   -3.6520    0.0000 C   0  0
   12.2760   -3.1600    0.0000 C   0  0
   13.0330   -3.4880    0.0000 C   0  0
   13.1270   -4.3080    0.0000 O   0  0
   14.2630   -1.6850    0.0000 C   0  0
   14.1680   -0.8660    0.0000 C   0  0
   14.8310   -0.3740    0.0000 C   0  0
   14.7360    0.4460    0.0000 C   0  0
   15.3990    0.9370    0.0000 C   0  0
   15.3040    1.7570    0.0000 C   0  0
   15.9660    2.2490    0.0000 C   0  0
   15.8720    3.0680    0.0000 C   0  0
   16.5340    3.5600    0.0000 C   0  0
   17.2910    3.2320    0.0000 C   0  0
   17.3860    2.4130    0.0000 C   0  0
   16.7240    1.9210    0.0000 C   0  0
   16.8180    1.1010    0.0000 C   0  0
   16.1560    0.6100    0.0000 C   0  0
   16.2500   -0.2100    0.0000 C   0  0
   15.5880   -0.7020    0.0000 C   0  0
   15.6820   -1.5210    0.0000 C   0  0
   16.4400   -1.8490    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Source_Id>
HMDB09645

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OCCN

> <MMDid>
16309

> <Molecular_Formula>
C45H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.551591

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.4100   -7.2090    0.0000 C   0  0
   25.4100   -8.0340    0.0000 C   0  0  1  0  0  0
   24.6960   -8.4470    0.0000 C   0  0
   26.1250   -6.7970    0.0000 O   0  0
   23.9810   -8.0340    0.0000 O   0  0
   26.1250   -8.4470    0.0000 O   0  0
   26.1250   -5.9720    0.0000 P   0  0
   25.3000   -5.9720    0.0000 O   0  0
   26.9500   -5.9720    0.0000 O   0  0
   26.1250   -5.1470    0.0000 O   0  0
   26.8390   -4.7340    0.0000 C   0  0
   26.8390   -3.9090    0.0000 C   0  0
   27.5540   -3.4970    0.0000 N   0  0
   17.5510  -11.7470    0.0000 C   0  0
   18.2660  -12.1590    0.0000 C   0  0
   18.9800  -11.7470    0.0000 C   0  0
   19.6940  -12.1590    0.0000 C   0  0
   19.6940  -12.9840    0.0000 C   0  0
   20.4090  -13.3970    0.0000 C   0  0
   21.1230  -12.9840    0.0000 C   0  0
   21.1230  -12.1590    0.0000 C   0  0
   21.8380  -11.7470    0.0000 C   0  0
   21.8380  -10.9220    0.0000 C   0  0
   21.1230  -10.5090    0.0000 C   0  0
   20.4090  -10.9220    0.0000 C   0  0
   19.6940  -10.5090    0.0000 C   0  0
   19.6940   -9.6840    0.0000 C   0  0
   18.9800   -9.2720    0.0000 C   0  0
   18.9800   -8.4470    0.0000 C   0  0
   19.6940   -8.0340    0.0000 C   0  0
   20.4090   -8.4470    0.0000 C   0  0
   21.1230   -8.0340    0.0000 C   0  0
   21.8380   -8.4470    0.0000 C   0  0
   22.5520   -8.0340    0.0000 C   0  0
   23.2670   -8.4470    0.0000 C   0  0
   23.2670   -9.2720    0.0000 O   0  0
   36.1270   -8.4470    0.0000 C   0  0
   35.4130   -8.0340    0.0000 C   0  0
   34.6980   -8.4470    0.0000 C   0  0
   33.9840   -8.0340    0.0000 C   0  0
   33.2690   -8.4470    0.0000 C   0  0
   32.5550   -8.0340    0.0000 C   0  0
   31.8400   -8.4470    0.0000 C   0  0
   31.1260   -8.0340    0.0000 C   0  0
   30.4120   -8.4470    0.0000 C   0  0
   29.6970   -8.0340    0.0000 C   0  0
   28.9820   -8.4470    0.0000 C   0  0
   28.2680   -8.0340    0.0000 C   0  0
   27.5540   -8.4470    0.0000 C   0  0
   26.8390   -8.0340    0.0000 C   0  0
   26.8390   -7.2090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)

> <Source_Id>
HMDB09646

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16310

> <Molecular_Formula>
C41H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.4740   -5.0480    0.0000 C   0  0
   24.4740   -4.2230    0.0000 C   0  0  1  0  0  0
   23.7590   -3.8100    0.0000 C   0  0
   23.7590   -5.4600    0.0000 O   0  0
   23.0450   -4.2230    0.0000 O   0  0
   25.1880   -3.8100    0.0000 O   0  0
   23.7590   -6.2850    0.0000 P   0  0
   24.5840   -6.2850    0.0000 O   0  0
   22.9340   -6.2850    0.0000 O   0  0
   23.7590   -7.1100    0.0000 O   0  0
   23.0450   -7.5230    0.0000 C   0  0
   23.0450   -8.3480    0.0000 C   0  0
   22.3300   -8.7600    0.0000 N   0  0
   19.4720   -5.4600    0.0000 C   0  0
   20.1870   -5.0480    0.0000 C   0  0
   20.9010   -5.4600    0.0000 C   0  0
   20.9010   -6.2850    0.0000 C   0  0
   20.1870   -6.6980    0.0000 C   0  0
   20.1870   -7.5230    0.0000 C   0  0
   19.4720   -7.9350    0.0000 C   0  0
   18.7580   -7.5230    0.0000 C   0  0
   18.0430   -7.9350    0.0000 C   0  0
   17.3290   -7.5230    0.0000 C   0  0
   17.3290   -6.6980    0.0000 C   0  0
   16.6140   -6.2850    0.0000 C   0  0
   16.6140   -5.4600    0.0000 C   0  0
   17.3290   -5.0480    0.0000 C   0  0
   17.3290   -4.2230    0.0000 C   0  0
   18.0430   -3.8100    0.0000 C   0  0
   18.7580   -4.2230    0.0000 C   0  0
   19.4720   -3.8100    0.0000 C   0  0
   20.1870   -4.2230    0.0000 C   0  0
   20.9010   -3.8100    0.0000 C   0  0
   21.6160   -4.2230    0.0000 C   0  0
   22.3300   -3.8100    0.0000 C   0  0
   22.3300   -2.9850    0.0000 O   0  0
   30.9040   -1.3350    0.0000 C   0  0
   31.6180   -1.7480    0.0000 C   0  0
   31.6180   -2.5730    0.0000 C   0  0
   32.3330   -2.9850    0.0000 C   0  0
   32.3330   -3.8100    0.0000 C   0  0
   31.6180   -4.2230    0.0000 C   0  0
   30.9040   -3.8100    0.0000 C   0  0
   30.1890   -4.2230    0.0000 C   0  0
   29.4750   -3.8100    0.0000 C   0  0
   28.7600   -4.2230    0.0000 C   0  0
   28.0460   -3.8100    0.0000 C   0  0
   27.3320   -4.2230    0.0000 C   0  0
   26.6170   -3.8100    0.0000 C   0  0
   25.9020   -4.2230    0.0000 C   0  0
   25.9020   -5.0480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Source_Id>
HMDB09647

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16311

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   24.7920   -4.9570    0.0000 C   0  0
   24.7920   -4.1320    0.0000 C   0  0  1  0  0  0
   24.0780   -3.7190    0.0000 C   0  0
   24.0780   -5.3690    0.0000 O   0  0
   23.3630   -4.1320    0.0000 O   0  0
   25.5070   -3.7190    0.0000 O   0  0
   24.0780   -6.1940    0.0000 P   0  0
   24.9030   -6.1940    0.0000 O   0  0
   23.2530   -6.1940    0.0000 O   0  0
   24.0780   -7.0190    0.0000 O   0  0
   23.3630   -7.4320    0.0000 C   0  0
   23.3630   -8.2570    0.0000 C   0  0
   22.6490   -8.6690    0.0000 N   0  0
   19.7910   -5.3690    0.0000 C   0  0
   20.5050   -4.9570    0.0000 C   0  0
   21.2200   -5.3690    0.0000 C   0  0
   21.2200   -6.1940    0.0000 C   0  0
   20.5050   -6.6070    0.0000 C   0  0
   20.5050   -7.4320    0.0000 C   0  0
   19.7910   -7.8440    0.0000 C   0  0
   19.0760   -7.4320    0.0000 C   0  0
   18.3620   -7.8440    0.0000 C   0  0
   17.6480   -7.4320    0.0000 C   0  0
   17.6480   -6.6070    0.0000 C   0  0
   16.9330   -6.1940    0.0000 C   0  0
   16.9330   -5.3690    0.0000 C   0  0
   17.6480   -4.9570    0.0000 C   0  0
   17.6480   -4.1320    0.0000 C   0  0
   18.3620   -3.7190    0.0000 C   0  0
   19.0760   -4.1320    0.0000 C   0  0
   19.7910   -3.7190    0.0000 C   0  0
   20.5050   -4.1320    0.0000 C   0  0
   21.2200   -3.7190    0.0000 C   0  0
   21.9340   -4.1320    0.0000 C   0  0
   22.6490   -3.7190    0.0000 C   0  0
   22.6490   -2.8940    0.0000 O   0  0
   36.2240   -4.1320    0.0000 C   0  0
   35.5090   -3.7190    0.0000 C   0  0
   34.7950   -4.1320    0.0000 C   0  0
   34.0800   -3.7190    0.0000 C   0  0
   33.3660   -4.1320    0.0000 C   0  0
   32.6510   -3.7190    0.0000 C   0  0
   31.9370   -4.1320    0.0000 C   0  0
   31.2220   -3.7190    0.0000 C   0  0
   30.5080   -4.1320    0.0000 C   0  0
   29.7940   -3.7190    0.0000 C   0  0
   29.0790   -4.1320    0.0000 C   0  0
   28.3640   -3.7190    0.0000 C   0  0
   27.6500   -4.1320    0.0000 C   0  0
   26.9360   -3.7190    0.0000 C   0  0
   26.2210   -4.1320    0.0000 C   0  0
   26.2210   -4.9570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/15:0)

> <Source_Id>
HMDB09648

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16312

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.5760   -7.4510    0.0000 C   0  0
   25.5760   -8.2760    0.0000 C   0  0  1  0  0  0
   24.8610   -8.6880    0.0000 C   0  0
   26.2900   -7.0380    0.0000 O   0  0
   24.1460   -8.2760    0.0000 O   0  0
   26.2900   -8.6880    0.0000 O   0  0
   26.2900   -6.2140    0.0000 P   0  0
   25.4650   -6.2140    0.0000 O   0  0
   27.1150   -6.2140    0.0000 O   0  0
   26.2900   -5.3880    0.0000 O   0  0
   27.0040   -4.9760    0.0000 C   0  0
   27.0040   -4.1510    0.0000 C   0  0
   27.7190   -3.7380    0.0000 N   0  0
   17.7160  -11.9880    0.0000 C   0  0
   18.4310  -12.4010    0.0000 C   0  0
   19.1450  -11.9880    0.0000 C   0  0
   19.8600  -12.4010    0.0000 C   0  0
   19.8600  -13.2260    0.0000 C   0  0
   20.5740  -13.6380    0.0000 C   0  0
   21.2890  -13.2260    0.0000 C   0  0
   21.2890  -12.4010    0.0000 C   0  0
   22.0030  -11.9880    0.0000 C   0  0
   22.0030  -11.1640    0.0000 C   0  0
   21.2890  -10.7510    0.0000 C   0  0
   20.5740  -11.1640    0.0000 C   0  0
   19.8600  -10.7510    0.0000 C   0  0
   19.8600   -9.9260    0.0000 C   0  0
   19.1450   -9.5140    0.0000 C   0  0
   19.1450   -8.6880    0.0000 C   0  0
   19.8600   -8.2760    0.0000 C   0  0
   20.5740   -8.6880    0.0000 C   0  0
   21.2890   -8.2760    0.0000 C   0  0
   22.0030   -8.6880    0.0000 C   0  0
   22.7180   -8.2760    0.0000 C   0  0
   23.4320   -8.6880    0.0000 C   0  0
   23.4320   -9.5140    0.0000 O   0  0
   37.7220   -8.6880    0.0000 C   0  0
   37.0070   -8.2760    0.0000 C   0  0
   36.2930   -8.6880    0.0000 C   0  0
   35.5780   -8.2760    0.0000 C   0  0
   34.8640   -8.6880    0.0000 C   0  0
   34.1490   -8.2760    0.0000 C   0  0
   33.4350   -8.6880    0.0000 C   0  0
   32.7200   -8.2760    0.0000 C   0  0
   32.0060   -8.6880    0.0000 C   0  0
   31.2910   -8.2760    0.0000 C   0  0
   30.5770   -8.6880    0.0000 C   0  0
   29.8620   -8.2760    0.0000 C   0  0
   29.1480   -8.6880    0.0000 C   0  0
   28.4330   -8.2760    0.0000 C   0  0
   27.7190   -8.6880    0.0000 C   0  0
   27.0040   -8.2760    0.0000 C   0  0
   27.0040   -7.4510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB09649

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16313

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.3800   -4.7980    0.0000 C   0  0
   24.3800   -3.9730    0.0000 C   0  0  1  0  0  0
   23.6650   -3.5600    0.0000 C   0  0
   23.6650   -5.2100    0.0000 O   0  0
   22.9510   -3.9730    0.0000 O   0  0
   25.0940   -3.5600    0.0000 O   0  0
   23.6650   -6.0350    0.0000 P   0  0
   24.4900   -6.0350    0.0000 O   0  0
   22.8400   -6.0350    0.0000 O   0  0
   23.6650   -6.8600    0.0000 O   0  0
   22.9510   -7.2730    0.0000 C   0  0
   22.9510   -8.0980    0.0000 C   0  0
   22.2360   -8.5100    0.0000 N   0  0
   19.3780   -5.2100    0.0000 C   0  0
   20.0930   -4.7980    0.0000 C   0  0
   20.8070   -5.2100    0.0000 C   0  0
   20.8070   -6.0350    0.0000 C   0  0
   20.0930   -6.4480    0.0000 C   0  0
   20.0930   -7.2730    0.0000 C   0  0
   19.3780   -7.6850    0.0000 C   0  0
   18.6640   -7.2730    0.0000 C   0  0
   17.9500   -7.6850    0.0000 C   0  0
   17.2350   -7.2730    0.0000 C   0  0
   17.2350   -6.4480    0.0000 C   0  0
   16.5210   -6.0350    0.0000 C   0  0
   16.5210   -5.2100    0.0000 C   0  0
   17.2350   -4.7980    0.0000 C   0  0
   17.2350   -3.9730    0.0000 C   0  0
   17.9500   -3.5600    0.0000 C   0  0
   18.6640   -3.9730    0.0000 C   0  0
   19.3780   -3.5600    0.0000 C   0  0
   20.0930   -3.9730    0.0000 C   0  0
   20.8070   -3.5600    0.0000 C   0  0
   21.5220   -3.9730    0.0000 C   0  0
   22.2360   -3.5600    0.0000 C   0  0
   22.2360   -2.7350    0.0000 O   0  0
   30.0960    0.1520    0.0000 C   0  0
   30.8100   -0.2600    0.0000 C   0  0
   30.8100   -1.0850    0.0000 C   0  0
   31.5240   -1.4980    0.0000 C   0  0
   31.5240   -2.3230    0.0000 C   0  0
   32.2390   -2.7350    0.0000 C   0  0
   32.2390   -3.5600    0.0000 C   0  0
   31.5240   -3.9730    0.0000 C   0  0
   30.8100   -3.5600    0.0000 C   0  0
   30.0960   -3.9730    0.0000 C   0  0
   29.3810   -3.5600    0.0000 C   0  0
   28.6670   -3.9730    0.0000 C   0  0
   27.9520   -3.5600    0.0000 C   0  0
   27.2380   -3.9730    0.0000 C   0  0
   26.5230   -3.5600    0.0000 C   0  0
   25.8090   -3.9730    0.0000 C   0  0
   25.8090   -4.7980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Source_Id>
HMDB09650

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16314

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.7220   -7.7010    0.0000 C   0  0
   25.7220   -8.5260    0.0000 C   0  0  1  0  0  0
   25.0080   -8.9390    0.0000 C   0  0
   26.4370   -7.2890    0.0000 O   0  0
   24.2930   -8.5260    0.0000 O   0  0
   26.4370   -8.9390    0.0000 O   0  0
   26.4370   -6.4640    0.0000 P   0  0
   25.6120   -6.4640    0.0000 O   0  0
   27.2620   -6.4640    0.0000 O   0  0
   26.4370   -5.6390    0.0000 O   0  0
   27.1510   -5.2260    0.0000 C   0  0
   27.1510   -4.4010    0.0000 C   0  0
   27.8660   -3.9890    0.0000 N   0  0
   17.8630  -12.2390    0.0000 C   0  0
   18.5770  -12.6510    0.0000 C   0  0
   19.2920  -12.2390    0.0000 C   0  0
   20.0060  -12.6510    0.0000 C   0  0
   20.0060  -13.4760    0.0000 C   0  0
   20.7210  -13.8890    0.0000 C   0  0
   21.4350  -13.4760    0.0000 C   0  0
   21.4350  -12.6510    0.0000 C   0  0
   22.1500  -12.2390    0.0000 C   0  0
   22.1500  -11.4140    0.0000 C   0  0
   21.4350  -11.0010    0.0000 C   0  0
   20.7210  -11.4140    0.0000 C   0  0
   20.0060  -11.0010    0.0000 C   0  0
   20.0060  -10.1760    0.0000 C   0  0
   19.2920   -9.7640    0.0000 C   0  0
   19.2920   -8.9390    0.0000 C   0  0
   20.0060   -8.5260    0.0000 C   0  0
   20.7210   -8.9390    0.0000 C   0  0
   21.4350   -8.5260    0.0000 C   0  0
   22.1500   -8.9390    0.0000 C   0  0
   22.8640   -8.5260    0.0000 C   0  0
   23.5790   -8.9390    0.0000 C   0  0
   23.5790   -9.7640    0.0000 O   0  0
   39.2970   -8.9390    0.0000 C   0  0
   38.5830   -8.5260    0.0000 C   0  0
   37.8680   -8.9390    0.0000 C   0  0
   37.1540   -8.5260    0.0000 C   0  0
   36.4390   -8.9390    0.0000 C   0  0
   35.7250   -8.5260    0.0000 C   0  0
   35.0100   -8.9390    0.0000 C   0  0
   34.2960   -8.5260    0.0000 C   0  0
   33.5810   -8.9390    0.0000 C   0  0
   32.8670   -8.5260    0.0000 C   0  0
   32.1520   -8.9390    0.0000 C   0  0
   31.4380   -8.5260    0.0000 C   0  0
   30.7230   -8.9390    0.0000 C   0  0
   30.0090   -8.5260    0.0000 C   0  0
   29.2940   -8.9390    0.0000 C   0  0
   28.5800   -8.5260    0.0000 C   0  0
   27.8660   -8.9390    0.0000 C   0  0
   27.1510   -8.5260    0.0000 C   0  0
   27.1510   -7.7010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB09651

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16315

> <Molecular_Formula>
C45H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.5290   -4.5530    0.0000 C   0  0
   24.5290   -3.7280    0.0000 C   0  0  1  0  0  0
   23.8140   -3.3150    0.0000 C   0  0
   23.8140   -4.9650    0.0000 O   0  0
   23.1000   -3.7280    0.0000 O   0  0
   25.2430   -3.3150    0.0000 O   0  0
   23.8140   -5.7900    0.0000 P   0  0
   24.6390   -5.7900    0.0000 O   0  0
   22.9890   -5.7900    0.0000 O   0  0
   23.8140   -6.6150    0.0000 O   0  0
   23.1000   -7.0280    0.0000 C   0  0
   23.1000   -7.8530    0.0000 C   0  0
   22.3860   -8.2650    0.0000 N   0  0
   19.5280   -4.9650    0.0000 C   0  0
   20.2420   -4.5530    0.0000 C   0  0
   20.9560   -4.9650    0.0000 C   0  0
   20.9560   -5.7900    0.0000 C   0  0
   20.2420   -6.2030    0.0000 C   0  0
   20.2420   -7.0280    0.0000 C   0  0
   19.5280   -7.4400    0.0000 C   0  0
   18.8130   -7.0280    0.0000 C   0  0
   18.0990   -7.4400    0.0000 C   0  0
   17.3840   -7.0280    0.0000 C   0  0
   17.3840   -6.2030    0.0000 C   0  0
   16.6700   -5.7900    0.0000 C   0  0
   16.6700   -4.9650    0.0000 C   0  0
   17.3840   -4.5530    0.0000 C   0  0
   17.3840   -3.7280    0.0000 C   0  0
   18.0990   -3.3150    0.0000 C   0  0
   18.8130   -3.7280    0.0000 C   0  0
   19.5280   -3.3150    0.0000 C   0  0
   20.2420   -3.7280    0.0000 C   0  0
   20.9560   -3.3150    0.0000 C   0  0
   21.6710   -3.7280    0.0000 C   0  0
   22.3860   -3.3150    0.0000 C   0  0
   22.3860   -2.4900    0.0000 O   0  0
   31.6740    0.3970    0.0000 C   0  0
   32.3880   -0.0150    0.0000 C   0  0
   32.3880   -0.8400    0.0000 C   0  0
   33.1020   -1.2530    0.0000 C   0  0
   33.1020   -2.0780    0.0000 C   0  0
   33.8170   -2.4900    0.0000 C   0  0
   33.8170   -3.3150    0.0000 C   0  0
   33.1020   -3.7280    0.0000 C   0  0
   32.3880   -3.3150    0.0000 C   0  0
   31.6740   -3.7280    0.0000 C   0  0
   30.9590   -3.3150    0.0000 C   0  0
   30.2450   -3.7280    0.0000 C   0  0
   29.5300   -3.3150    0.0000 C   0  0
   28.8160   -3.7280    0.0000 C   0  0
   28.1010   -3.3150    0.0000 C   0  0
   27.3870   -3.7280    0.0000 C   0  0
   26.6720   -3.3150    0.0000 C   0  0
   25.9580   -3.7280    0.0000 C   0  0
   25.9580   -4.5530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Source_Id>
HMDB09652

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16316

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.1970   -4.5400    0.0000 C   0  0
   24.1970   -3.7150    0.0000 C   0  0  1  0  0  0
   23.4830   -3.3020    0.0000 C   0  0
   23.4830   -4.9520    0.0000 O   0  0
   22.7680   -3.7150    0.0000 O   0  0
   24.9120   -3.3020    0.0000 O   0  0
   23.4830   -5.7780    0.0000 P   0  0
   24.3080   -5.7780    0.0000 O   0  0
   22.6580   -5.7780    0.0000 O   0  0
   23.4830   -6.6020    0.0000 O   0  0
   22.7680   -7.0150    0.0000 C   0  0
   22.7680   -7.8400    0.0000 C   0  0
   22.0540   -8.2520    0.0000 N   0  0
   19.1960   -4.9520    0.0000 C   0  0
   19.9110   -4.5400    0.0000 C   0  0
   20.6250   -4.9520    0.0000 C   0  0
   20.6250   -5.7780    0.0000 C   0  0
   19.9110   -6.1900    0.0000 C   0  0
   19.9110   -7.0150    0.0000 C   0  0
   19.1960   -7.4280    0.0000 C   0  0
   18.4820   -7.0150    0.0000 C   0  0
   17.7670   -7.4280    0.0000 C   0  0
   17.0530   -7.0150    0.0000 C   0  0
   17.0530   -6.1900    0.0000 C   0  0
   16.3380   -5.7780    0.0000 C   0  0
   16.3380   -4.9520    0.0000 C   0  0
   17.0530   -4.5400    0.0000 C   0  0
   17.0530   -3.7150    0.0000 C   0  0
   17.7670   -3.3020    0.0000 C   0  0
   18.4820   -3.7150    0.0000 C   0  0
   19.1960   -3.3020    0.0000 C   0  0
   19.9110   -3.7150    0.0000 C   0  0
   20.6250   -3.3020    0.0000 C   0  0
   21.3400   -3.7150    0.0000 C   0  0
   22.0540   -3.3020    0.0000 C   0  0
   22.0540   -2.4780    0.0000 O   0  0
   29.1990    1.6480    0.0000 C   0  0
   29.9130    1.2350    0.0000 C   0  0
   29.9130    0.4100    0.0000 C   0  0
   30.6280   -0.0020    0.0000 C   0  0
   30.6280   -0.8280    0.0000 C   0  0
   31.3420   -1.2400    0.0000 C   0  0
   31.3420   -2.0650    0.0000 C   0  0
   32.0570   -2.4780    0.0000 C   0  0
   32.0570   -3.3020    0.0000 C   0  0
   31.3420   -3.7150    0.0000 C   0  0
   30.6280   -3.3020    0.0000 C   0  0
   29.9130   -3.7150    0.0000 C   0  0
   29.1990   -3.3020    0.0000 C   0  0
   28.4840   -3.7150    0.0000 C   0  0
   27.7700   -3.3020    0.0000 C   0  0
   27.0550   -3.7150    0.0000 C   0  0
   26.3410   -3.3020    0.0000 C   0  0
   25.6260   -3.7150    0.0000 C   0  0
   25.6260   -4.5400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Source_Id>
HMDB09653

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16317

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.3520   -4.6040    0.0000 C   0  0
   24.3520   -3.7790    0.0000 C   0  0  1  0  0  0
   23.6380   -3.3660    0.0000 C   0  0
   23.6380   -5.0160    0.0000 O   0  0
   22.9230   -3.7790    0.0000 O   0  0
   25.0670   -3.3660    0.0000 O   0  0
   23.6380   -5.8410    0.0000 P   0  0
   24.4630   -5.8410    0.0000 O   0  0
   22.8130   -5.8410    0.0000 O   0  0
   23.6380   -6.6660    0.0000 O   0  0
   22.9230   -7.0790    0.0000 C   0  0
   22.9230   -7.9040    0.0000 C   0  0
   22.2090   -8.3160    0.0000 N   0  0
   19.3510   -5.0160    0.0000 C   0  0
   20.0650   -4.6040    0.0000 C   0  0
   20.7800   -5.0160    0.0000 C   0  0
   20.7800   -5.8410    0.0000 C   0  0
   20.0650   -6.2540    0.0000 C   0  0
   20.0650   -7.0790    0.0000 C   0  0
   19.3510   -7.4910    0.0000 C   0  0
   18.6360   -7.0790    0.0000 C   0  0
   17.9220   -7.4910    0.0000 C   0  0
   17.2070   -7.0790    0.0000 C   0  0
   17.2070   -6.2540    0.0000 C   0  0
   16.4930   -5.8410    0.0000 C   0  0
   16.4930   -5.0160    0.0000 C   0  0
   17.2070   -4.6040    0.0000 C   0  0
   17.2070   -3.7790    0.0000 C   0  0
   17.9220   -3.3660    0.0000 C   0  0
   18.6360   -3.7790    0.0000 C   0  0
   19.3510   -3.3660    0.0000 C   0  0
   20.0650   -3.7790    0.0000 C   0  0
   20.7800   -3.3660    0.0000 C   0  0
   21.4940   -3.7790    0.0000 C   0  0
   22.2090   -3.3660    0.0000 C   0  0
   22.2090   -2.5410    0.0000 O   0  0
   29.3530   -0.8910    0.0000 C   0  0
   30.0680   -1.3040    0.0000 C   0  0
   30.7820   -0.8910    0.0000 C   0  0
   31.4970   -1.3040    0.0000 C   0  0
   32.2110   -0.8910    0.0000 C   0  0
   32.9260   -1.3040    0.0000 C   0  0
   32.9260   -2.1290    0.0000 C   0  0
   32.2110   -2.5410    0.0000 C   0  0
   32.2110   -3.3660    0.0000 C   0  0
   31.4970   -3.7790    0.0000 C   0  0
   30.7820   -3.3660    0.0000 C   0  0
   30.0680   -3.7790    0.0000 C   0  0
   29.3530   -3.3660    0.0000 C   0  0
   28.6390   -3.7790    0.0000 C   0  0
   27.9240   -3.3660    0.0000 C   0  0
   27.2100   -3.7790    0.0000 C   0  0
   26.4960   -3.3660    0.0000 C   0  0
   25.7810   -3.7790    0.0000 C   0  0
   25.7810   -4.6040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09654

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16318

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.7440   -5.0270    0.0000 C   0  0
   25.7440   -5.8520    0.0000 C   0  0  1  0  0  0
   25.0300   -6.2650    0.0000 C   0  0
   26.4590   -4.6150    0.0000 O   0  0
   24.3150   -5.8520    0.0000 O   0  0
   26.4590   -6.2650    0.0000 O   0  0
   26.4590   -3.7900    0.0000 P   0  0
   27.2840   -3.7900    0.0000 O   0  0
   25.6340   -3.7900    0.0000 O   0  0
   26.4590   -2.9650    0.0000 O   0  0
   27.1730   -2.5520    0.0000 C   0  0
   27.1730   -1.7270    0.0000 C   0  0
   27.8880   -1.3150    0.0000 N   0  0
   17.8850    0.3350    0.0000 C   0  0
   18.6000   -0.0770    0.0000 C   0  0
   19.3140    0.3350    0.0000 C   0  0
   20.0280   -0.0770    0.0000 C   0  0
   20.0280   -0.9020    0.0000 C   0  0
   20.7430   -1.3150    0.0000 C   0  0
   20.7430   -2.1400    0.0000 C   0  0
   20.0280   -2.5520    0.0000 C   0  0
   20.0280   -3.3770    0.0000 C   0  0
   19.3140   -3.7900    0.0000 C   0  0
   18.6000   -3.3770    0.0000 C   0  0
   17.8850   -3.7900    0.0000 C   0  0
   17.8850   -4.6150    0.0000 C   0  0
   18.6000   -5.0270    0.0000 C   0  0
   18.6000   -5.8520    0.0000 C   0  0
   19.3140   -6.2650    0.0000 C   0  0
   20.0280   -5.8520    0.0000 C   0  0
   20.7430   -6.2650    0.0000 C   0  0
   21.4570   -5.8520    0.0000 C   0  0
   22.1720   -6.2650    0.0000 C   0  0
   22.8860   -5.8520    0.0000 C   0  0
   23.6010   -6.2650    0.0000 C   0  0
   23.6010   -7.0900    0.0000 O   0  0
   28.6020   -5.0270    0.0000 C   0  0
   29.3170   -4.6150    0.0000 C   0  0
   29.3170   -3.7900    0.0000 C   0  0
   30.0310   -3.3770    0.0000 C   0  0
   30.0310   -2.5520    0.0000 C   0  0
   30.7460   -2.1400    0.0000 C   0  0
   31.4600   -2.5520    0.0000 C   0  0
   31.4600   -3.3770    0.0000 C   0  0
   32.1750   -3.7900    0.0000 C   0  0
   32.1750   -4.6150    0.0000 C   0  0
   31.4600   -5.0270    0.0000 C   0  0
   31.4600   -5.8520    0.0000 C   0  0
   30.7460   -6.2650    0.0000 C   0  0
   30.0310   -5.8520    0.0000 C   0  0
   29.3170   -6.2650    0.0000 C   0  0
   28.6020   -5.8520    0.0000 C   0  0
   27.8880   -6.2650    0.0000 C   0  0
   27.1730   -5.8520    0.0000 C   0  0
   27.1730   -5.0270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09655

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16319

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.3520   -4.5090    0.0000 C   0  0
   24.3520   -3.6840    0.0000 C   0  0  1  0  0  0
   23.6380   -3.2720    0.0000 C   0  0
   23.6380   -4.9220    0.0000 O   0  0
   22.9230   -3.6840    0.0000 O   0  0
   25.0670   -3.2720    0.0000 O   0  0
   23.6380   -5.7470    0.0000 P   0  0
   24.4630   -5.7470    0.0000 O   0  0
   22.8130   -5.7470    0.0000 O   0  0
   23.6380   -6.5720    0.0000 O   0  0
   22.9230   -6.9840    0.0000 C   0  0
   22.9230   -7.8090    0.0000 C   0  0
   22.2090   -8.2220    0.0000 N   0  0
   19.3510   -4.9220    0.0000 C   0  0
   20.0650   -4.5090    0.0000 C   0  0
   20.7800   -4.9220    0.0000 C   0  0
   20.7800   -5.7470    0.0000 C   0  0
   20.0650   -6.1590    0.0000 C   0  0
   20.0650   -6.9840    0.0000 C   0  0
   19.3510   -7.3970    0.0000 C   0  0
   18.6360   -6.9840    0.0000 C   0  0
   17.9220   -7.3970    0.0000 C   0  0
   17.2070   -6.9840    0.0000 C   0  0
   17.2070   -6.1590    0.0000 C   0  0
   16.4930   -5.7470    0.0000 C   0  0
   16.4930   -4.9220    0.0000 C   0  0
   17.2070   -4.5090    0.0000 C   0  0
   17.2070   -3.6840    0.0000 C   0  0
   17.9220   -3.2720    0.0000 C   0  0
   18.6360   -3.6840    0.0000 C   0  0
   19.3510   -3.2720    0.0000 C   0  0
   20.0650   -3.6840    0.0000 C   0  0
   20.7800   -3.2720    0.0000 C   0  0
   21.4940   -3.6840    0.0000 C   0  0
   22.2090   -3.2720    0.0000 C   0  0
   22.2090   -2.4470    0.0000 O   0  0
   30.0680    0.4410    0.0000 C   0  0
   30.7820    0.0280    0.0000 C   0  0
   31.4970    0.4410    0.0000 C   0  0
   32.2110    0.0280    0.0000 C   0  0
   32.2110   -0.7970    0.0000 C   0  0
   32.9260   -1.2090    0.0000 C   0  0
   32.9260   -2.0340    0.0000 C   0  0
   32.2110   -2.4470    0.0000 C   0  0
   32.2110   -3.2720    0.0000 C   0  0
   31.4970   -3.6840    0.0000 C   0  0
   30.7820   -3.2720    0.0000 C   0  0
   30.0680   -3.6840    0.0000 C   0  0
   29.3530   -3.2720    0.0000 C   0  0
   28.6390   -3.6840    0.0000 C   0  0
   27.9240   -3.2720    0.0000 C   0  0
   27.2100   -3.6840    0.0000 C   0  0
   26.4960   -3.2720    0.0000 C   0  0
   25.7810   -3.6840    0.0000 C   0  0
   25.7810   -4.5090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09656

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16320

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   25.7440   -4.9180    0.0000 C   0  0
   25.7440   -5.7430    0.0000 C   0  0  1  0  0  0
   25.0300   -6.1550    0.0000 C   0  0
   26.4590   -4.5050    0.0000 O   0  0
   24.3150   -5.7430    0.0000 O   0  0
   26.4590   -6.1550    0.0000 O   0  0
   26.4590   -3.6800    0.0000 P   0  0
   27.2840   -3.6800    0.0000 O   0  0
   25.6340   -3.6800    0.0000 O   0  0
   26.4590   -2.8550    0.0000 O   0  0
   27.1730   -2.4430    0.0000 C   0  0
   27.1730   -1.6180    0.0000 C   0  0
   27.8880   -1.2050    0.0000 N   0  0
   17.8850    0.4450    0.0000 C   0  0
   18.6000    0.0320    0.0000 C   0  0
   19.3140    0.4450    0.0000 C   0  0
   20.0280    0.0320    0.0000 C   0  0
   20.0280   -0.7930    0.0000 C   0  0
   20.7430   -1.2050    0.0000 C   0  0
   20.7430   -2.0300    0.0000 C   0  0
   20.0280   -2.4430    0.0000 C   0  0
   20.0280   -3.2680    0.0000 C   0  0
   19.3140   -3.6800    0.0000 C   0  0
   18.6000   -3.2680    0.0000 C   0  0
   17.8850   -3.6800    0.0000 C   0  0
   17.8850   -4.5050    0.0000 C   0  0
   18.6000   -4.9180    0.0000 C   0  0
   18.6000   -5.7430    0.0000 C   0  0
   19.3140   -6.1550    0.0000 C   0  0
   20.0280   -5.7430    0.0000 C   0  0
   20.7430   -6.1550    0.0000 C   0  0
   21.4570   -5.7430    0.0000 C   0  0
   22.1720   -6.1550    0.0000 C   0  0
   22.8860   -5.7430    0.0000 C   0  0
   23.6010   -6.1550    0.0000 C   0  0
   23.6010   -6.9800    0.0000 O   0  0
   27.8880   -3.6800    0.0000 C   0  0
   28.6020   -3.2680    0.0000 C   0  0
   28.6020   -2.4430    0.0000 C   0  0
   29.3170   -2.0300    0.0000 C   0  0
   30.0310   -2.4430    0.0000 C   0  0
   30.7460   -2.0300    0.0000 C   0  0
   31.4600   -2.4430    0.0000 C   0  0
   31.4600   -3.2680    0.0000 C   0  0
   32.1750   -3.6800    0.0000 C   0  0
   32.1750   -4.5050    0.0000 C   0  0
   31.4600   -4.9180    0.0000 C   0  0
   31.4600   -5.7430    0.0000 C   0  0
   30.7460   -6.1550    0.0000 C   0  0
   30.0310   -5.7430    0.0000 C   0  0
   29.3170   -6.1550    0.0000 C   0  0
   28.6020   -5.7430    0.0000 C   0  0
   27.8880   -6.1550    0.0000 C   0  0
   27.1730   -5.7430    0.0000 C   0  0
   27.1730   -4.9180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09657

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16321

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.8520   -7.9580    0.0000 C   0  0
   25.8520   -8.7840    0.0000 C   0  0  1  0  0  0
   25.1380   -9.1960    0.0000 C   0  0
   26.5670   -7.5460    0.0000 O   0  0
   24.4230   -8.7840    0.0000 O   0  0
   26.5670   -9.1960    0.0000 O   0  0
   26.5670   -6.7210    0.0000 P   0  0
   25.7420   -6.7210    0.0000 O   0  0
   27.3920   -6.7210    0.0000 O   0  0
   26.5670   -5.8960    0.0000 O   0  0
   27.2810   -5.4840    0.0000 C   0  0
   27.2810   -4.6580    0.0000 C   0  0
   27.9960   -4.2460    0.0000 N   0  0
   17.9930  -12.4960    0.0000 C   0  0
   18.7070  -12.9080    0.0000 C   0  0
   19.4220  -12.4960    0.0000 C   0  0
   20.1360  -12.9080    0.0000 C   0  0
   20.1360  -13.7340    0.0000 C   0  0
   20.8510  -14.1460    0.0000 C   0  0
   21.5650  -13.7340    0.0000 C   0  0
   21.5650  -12.9080    0.0000 C   0  0
   22.2800  -12.4960    0.0000 C   0  0
   22.2800  -11.6710    0.0000 C   0  0
   21.5650  -11.2580    0.0000 C   0  0
   20.8510  -11.6710    0.0000 C   0  0
   20.1360  -11.2580    0.0000 C   0  0
   20.1360  -10.4340    0.0000 C   0  0
   19.4220  -10.0210    0.0000 C   0  0
   19.4220   -9.1960    0.0000 C   0  0
   20.1360   -8.7840    0.0000 C   0  0
   20.8510   -9.1960    0.0000 C   0  0
   21.5650   -8.7840    0.0000 C   0  0
   22.2800   -9.1960    0.0000 C   0  0
   22.9940   -8.7840    0.0000 C   0  0
   23.7090   -9.1960    0.0000 C   0  0
   23.7090  -10.0210    0.0000 O   0  0
   40.8560   -9.1960    0.0000 C   0  0
   40.1420   -8.7840    0.0000 C   0  0
   39.4270   -9.1960    0.0000 C   0  0
   38.7130   -8.7840    0.0000 C   0  0
   37.9980   -9.1960    0.0000 C   0  0
   37.2840   -8.7840    0.0000 C   0  0
   36.5690   -9.1960    0.0000 C   0  0
   35.8550   -8.7840    0.0000 C   0  0
   35.1400   -9.1960    0.0000 C   0  0
   34.4260   -8.7840    0.0000 C   0  0
   33.7110   -9.1960    0.0000 C   0  0
   32.9970   -8.7840    0.0000 C   0  0
   32.2820   -9.1960    0.0000 C   0  0
   31.5680   -8.7840    0.0000 C   0  0
   30.8530   -9.1960    0.0000 C   0  0
   30.1390   -8.7840    0.0000 C   0  0
   29.4240   -9.1960    0.0000 C   0  0
   28.7100   -8.7840    0.0000 C   0  0
   27.9960   -9.1960    0.0000 C   0  0
   27.2810   -8.7840    0.0000 C   0  0
   27.2810   -7.9580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)

> <Source_Id>
HMDB09658

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16322

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.3410   -4.2880    0.0000 C   0  0
   24.3410   -3.4630    0.0000 C   0  0  1  0  0  0
   23.6270   -3.0500    0.0000 C   0  0
   23.6270   -4.7000    0.0000 O   0  0
   22.9120   -3.4630    0.0000 O   0  0
   25.0560   -3.0500    0.0000 O   0  0
   23.6270   -5.5250    0.0000 P   0  0
   24.4520   -5.5250    0.0000 O   0  0
   22.8020   -5.5250    0.0000 O   0  0
   23.6270   -6.3500    0.0000 O   0  0
   22.9120   -6.7630    0.0000 C   0  0
   22.9120   -7.5880    0.0000 C   0  0
   22.1980   -8.0000    0.0000 N   0  0
   19.3400   -4.7000    0.0000 C   0  0
   20.0540   -4.2880    0.0000 C   0  0
   20.7690   -4.7000    0.0000 C   0  0
   20.7690   -5.5250    0.0000 C   0  0
   20.0540   -5.9380    0.0000 C   0  0
   20.0540   -6.7630    0.0000 C   0  0
   19.3400   -7.1750    0.0000 C   0  0
   18.6250   -6.7630    0.0000 C   0  0
   17.9110   -7.1750    0.0000 C   0  0
   17.1960   -6.7630    0.0000 C   0  0
   17.1960   -5.9380    0.0000 C   0  0
   16.4820   -5.5250    0.0000 C   0  0
   16.4820   -4.7000    0.0000 C   0  0
   17.1960   -4.2880    0.0000 C   0  0
   17.1960   -3.4630    0.0000 C   0  0
   17.9110   -3.0500    0.0000 C   0  0
   18.6250   -3.4630    0.0000 C   0  0
   19.3400   -3.0500    0.0000 C   0  0
   20.0540   -3.4630    0.0000 C   0  0
   20.7690   -3.0500    0.0000 C   0  0
   21.4830   -3.4630    0.0000 C   0  0
   22.1980   -3.0500    0.0000 C   0  0
   22.1980   -2.2250    0.0000 O   0  0
   30.7710    1.9000    0.0000 C   0  0
   31.4860    1.4870    0.0000 C   0  0
   31.4860    0.6620    0.0000 C   0  0
   32.2000    0.2500    0.0000 C   0  0
   32.2000   -0.5750    0.0000 C   0  0
   32.9150   -0.9880    0.0000 C   0  0
   32.9150   -1.8130    0.0000 C   0  0
   33.6290   -2.2250    0.0000 C   0  0
   33.6290   -3.0500    0.0000 C   0  0
   32.9150   -3.4630    0.0000 C   0  0
   32.2000   -3.0500    0.0000 C   0  0
   31.4860   -3.4630    0.0000 C   0  0
   30.7710   -3.0500    0.0000 C   0  0
   30.0570   -3.4630    0.0000 C   0  0
   29.3420   -3.0500    0.0000 C   0  0
   28.6280   -3.4630    0.0000 C   0  0
   27.9130   -3.0500    0.0000 C   0  0
   27.1990   -3.4630    0.0000 C   0  0
   26.4840   -3.0500    0.0000 C   0  0
   25.7700   -3.4630    0.0000 C   0  0
   25.7700   -4.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Source_Id>
HMDB09659

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16323

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.4900   -4.3490    0.0000 C   0  0
   24.4900   -3.5240    0.0000 C   0  0  1  0  0  0
   23.7760   -3.1120    0.0000 C   0  0
   23.7760   -4.7620    0.0000 O   0  0
   23.0620   -3.5240    0.0000 O   0  0
   25.2050   -3.1120    0.0000 O   0  0
   23.7760   -5.5870    0.0000 P   0  0
   24.6010   -5.5870    0.0000 O   0  0
   22.9510   -5.5870    0.0000 O   0  0
   23.7760   -6.4120    0.0000 O   0  0
   23.0620   -6.8240    0.0000 C   0  0
   23.0620   -7.6490    0.0000 C   0  0
   22.3470   -8.0620    0.0000 N   0  0
   19.4890   -4.7620    0.0000 C   0  0
   20.2040   -4.3490    0.0000 C   0  0
   20.9180   -4.7620    0.0000 C   0  0
   20.9180   -5.5870    0.0000 C   0  0
   20.2040   -5.9990    0.0000 C   0  0
   20.2040   -6.8240    0.0000 C   0  0
   19.4890   -7.2370    0.0000 C   0  0
   18.7750   -6.8240    0.0000 C   0  0
   18.0600   -7.2370    0.0000 C   0  0
   17.3460   -6.8240    0.0000 C   0  0
   17.3460   -5.9990    0.0000 C   0  0
   16.6310   -5.5870    0.0000 C   0  0
   16.6310   -4.7620    0.0000 C   0  0
   17.3460   -4.3490    0.0000 C   0  0
   17.3460   -3.5240    0.0000 C   0  0
   18.0600   -3.1120    0.0000 C   0  0
   18.7750   -3.5240    0.0000 C   0  0
   19.4890   -3.1120    0.0000 C   0  0
   20.2040   -3.5240    0.0000 C   0  0
   20.9180   -3.1120    0.0000 C   0  0
   21.6320   -3.5240    0.0000 C   0  0
   22.3470   -3.1120    0.0000 C   0  0
   22.3470   -2.2870    0.0000 O   0  0
   30.9210   -0.6370    0.0000 C   0  0
   31.6350   -1.0490    0.0000 C   0  0
   32.3500   -0.6370    0.0000 C   0  0
   33.0640   -1.0490    0.0000 C   0  0
   33.7780   -0.6370    0.0000 C   0  0
   34.4930   -1.0490    0.0000 C   0  0
   34.4930   -1.8740    0.0000 C   0  0
   33.7780   -2.2870    0.0000 C   0  0
   33.7780   -3.1120    0.0000 C   0  0
   33.0640   -3.5240    0.0000 C   0  0
   32.3500   -3.1120    0.0000 C   0  0
   31.6350   -3.5240    0.0000 C   0  0
   30.9210   -3.1120    0.0000 C   0  0
   30.2060   -3.5240    0.0000 C   0  0
   29.4920   -3.1120    0.0000 C   0  0
   28.7770   -3.5240    0.0000 C   0  0
   28.0630   -3.1120    0.0000 C   0  0
   27.3480   -3.5240    0.0000 C   0  0
   26.6340   -3.1120    0.0000 C   0  0
   25.9190   -3.5240    0.0000 C   0  0
   25.9190   -4.3490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09660

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16324

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.2520   -5.4410    0.0000 C   0  0
   15.5060   -5.7940    0.0000 C   0  0  1  0  0  0
   14.8280   -5.3240    0.0000 C   0  0
   16.9300   -5.9110    0.0000 O   0  0
   14.0820   -5.6760    0.0000 O   0  0
   15.4380   -6.6160    0.0000 O   0  0
   17.6760   -5.5590    0.0000 P   0  0
   18.0280   -6.3050    0.0000 O   0  0
   17.3240   -4.8130    0.0000 O   0  0
   18.4220   -5.2060    0.0000 O   0  0
   19.1000   -5.6760    0.0000 C   0  0
   19.8460   -5.3240    0.0000 C   0  0
   20.5240   -5.7940    0.0000 N   0  0
   10.4200   -6.6160    0.0000 C   0  0
   11.1660   -6.2640    0.0000 C   0  0
   11.8440   -6.7340    0.0000 C   0  0
   11.7760   -7.5560    0.0000 C   0  0
   11.0300   -7.9080    0.0000 C   0  0
   10.9620   -8.7300    0.0000 C   0  0
   10.2160   -9.0830    0.0000 C   0  0
    9.5380   -8.6130    0.0000 C   0  0
    8.7920   -8.9650    0.0000 C   0  0
    8.1140   -8.4950    0.0000 C   0  0
    8.1820   -7.6730    0.0000 C   0  0
    7.5040   -7.2030    0.0000 C   0  0
    7.5720   -6.3810    0.0000 C   0  0
    8.3180   -6.0290    0.0000 C   0  0
    8.3860   -5.2060    0.0000 C   0  0
    9.1310   -4.8540    0.0000 C   0  0
    9.8100   -5.3240    0.0000 C   0  0
   10.5560   -4.9720    0.0000 C   0  0
   11.2340   -5.4410    0.0000 C   0  0
   11.9800   -5.0890    0.0000 C   0  0
   12.6580   -5.5590    0.0000 C   0  0
   13.4040   -5.2060    0.0000 C   0  0
   13.4720   -4.3840    0.0000 O   0  0
   21.5420  -10.8440    0.0000 C   0  0
   20.7960  -11.1970    0.0000 C   0  0
   20.1170  -10.7270    0.0000 C   0  0
   19.3720  -11.0790    0.0000 C   0  0
   18.6930  -10.6100    0.0000 C   0  0
   17.9470  -10.9620    0.0000 C   0  0
   17.2690  -10.4920    0.0000 C   0  0
   16.5230  -10.8440    0.0000 C   0  0
   16.4550  -11.6670    0.0000 C   0  0
   15.7100  -12.0190    0.0000 C   0  0
   15.0310  -11.5490    0.0000 C   0  0
   14.2850  -11.9020    0.0000 C   0  0
   13.6070  -11.4320    0.0000 C   0  0
   13.6750  -10.6100    0.0000 C   0  0
   12.9970  -10.1400    0.0000 C   0  0
   13.0650   -9.3180    0.0000 C   0  0
   13.8110   -8.9650    0.0000 C   0  0
   13.8780   -8.1430    0.0000 C   0  0
   14.6240   -7.7910    0.0000 C   0  0
   14.6920   -6.9680    0.0000 C   0  0
   14.0140   -6.4980    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09661

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16325

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.8730   -5.3770    0.0000 C   0  0
   25.8730   -6.2020    0.0000 C   0  0  1  0  0  0
   25.1590   -6.6140    0.0000 C   0  0
   26.5880   -4.9640    0.0000 O   0  0
   24.4440   -6.2020    0.0000 O   0  0
   26.5880   -6.6140    0.0000 O   0  0
   26.5880   -4.1390    0.0000 P   0  0
   27.4130   -4.1390    0.0000 O   0  0
   25.7630   -4.1390    0.0000 O   0  0
   26.5880   -3.3140    0.0000 O   0  0
   27.3020   -2.9020    0.0000 C   0  0
   27.3020   -2.0770    0.0000 C   0  0
   28.0170   -1.6640    0.0000 N   0  0
   18.0140   -0.0140    0.0000 C   0  0
   18.7290   -0.4270    0.0000 C   0  0
   19.4430   -0.0140    0.0000 C   0  0
   20.1580   -0.4270    0.0000 C   0  0
   20.1580   -1.2520    0.0000 C   0  0
   20.8720   -1.6640    0.0000 C   0  0
   20.8720   -2.4890    0.0000 C   0  0
   20.1580   -2.9020    0.0000 C   0  0
   20.1580   -3.7270    0.0000 C   0  0
   19.4430   -4.1390    0.0000 C   0  0
   18.7290   -3.7270    0.0000 C   0  0
   18.0140   -4.1390    0.0000 C   0  0
   18.0140   -4.9640    0.0000 C   0  0
   18.7290   -5.3770    0.0000 C   0  0
   18.7290   -6.2020    0.0000 C   0  0
   19.4430   -6.6140    0.0000 C   0  0
   20.1580   -6.2020    0.0000 C   0  0
   20.8720   -6.6140    0.0000 C   0  0
   21.5870   -6.2020    0.0000 C   0  0
   22.3010   -6.6140    0.0000 C   0  0
   23.0160   -6.2020    0.0000 C   0  0
   23.7300   -6.6140    0.0000 C   0  0
   23.7300   -7.4390    0.0000 O   0  0
   30.1600   -5.3770    0.0000 C   0  0
   30.8750   -4.9640    0.0000 C   0  0
   30.8750   -4.1390    0.0000 C   0  0
   31.5890   -3.7270    0.0000 C   0  0
   31.5890   -2.9020    0.0000 C   0  0
   32.3040   -2.4890    0.0000 C   0  0
   33.0180   -2.9020    0.0000 C   0  0
   33.0180   -3.7270    0.0000 C   0  0
   33.7330   -4.1390    0.0000 C   0  0
   33.7330   -4.9640    0.0000 C   0  0
   33.0180   -5.3770    0.0000 C   0  0
   33.0180   -6.2020    0.0000 C   0  0
   32.3040   -6.6140    0.0000 C   0  0
   31.5890   -6.2020    0.0000 C   0  0
   30.8750   -6.6140    0.0000 C   0  0
   30.1600   -6.2020    0.0000 C   0  0
   29.4460   -6.6140    0.0000 C   0  0
   28.7310   -6.2020    0.0000 C   0  0
   28.0170   -6.6140    0.0000 C   0  0
   27.3020   -6.2020    0.0000 C   0  0
   27.3020   -5.3770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09662

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16326

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.6790   -5.3180    0.0000 C   0  0
   15.9330   -5.6710    0.0000 C   0  0  1  0  0  0
   15.2550   -5.2010    0.0000 C   0  0
   17.3570   -5.7880    0.0000 O   0  0
   14.5090   -5.5530    0.0000 O   0  0
   15.8650   -6.4930    0.0000 O   0  0
   18.1030   -5.4360    0.0000 P   0  0
   18.4550   -6.1820    0.0000 O   0  0
   17.7500   -4.6900    0.0000 O   0  0
   18.8490   -5.0830    0.0000 O   0  0
   19.5270   -5.5530    0.0000 C   0  0
   20.2730   -5.2010    0.0000 C   0  0
   20.9510   -5.6710    0.0000 N   0  0
   10.8470   -6.4930    0.0000 C   0  0
   11.5930   -6.1400    0.0000 C   0  0
   12.2710   -6.6100    0.0000 C   0  0
   12.2030   -7.4320    0.0000 C   0  0
   11.4570   -7.7850    0.0000 C   0  0
   11.3890   -8.6070    0.0000 C   0  0
   10.6430   -8.9590    0.0000 C   0  0
    9.9650   -8.4900    0.0000 C   0  0
    9.2190   -8.8420    0.0000 C   0  0
    8.5410   -8.3720    0.0000 C   0  0
    8.6090   -7.5500    0.0000 C   0  0
    7.9310   -7.0800    0.0000 C   0  0
    7.9980   -6.2580    0.0000 C   0  0
    8.7440   -5.9060    0.0000 C   0  0
    8.8120   -5.0830    0.0000 C   0  0
    9.5580   -4.7310    0.0000 C   0  0
   10.2360   -5.2010    0.0000 C   0  0
   10.9820   -4.8480    0.0000 C   0  0
   11.6600   -5.3180    0.0000 C   0  0
   12.4060   -4.9660    0.0000 C   0  0
   13.0840   -5.4360    0.0000 C   0  0
   13.8300   -5.0830    0.0000 C   0  0
   13.8980   -4.2610    0.0000 O   0  0
   14.8480  -10.1340    0.0000 C   0  0
   14.9160   -9.3120    0.0000 C   0  0
   15.6620   -8.9590    0.0000 C   0  0
   16.3400   -9.4290    0.0000 C   0  0
   17.0860   -9.0770    0.0000 C   0  0
   17.7640   -9.5470    0.0000 C   0  0
   17.6960  -10.3690    0.0000 C   0  0
   16.9500  -10.7210    0.0000 C   0  0
   16.8820  -11.5440    0.0000 C   0  0
   16.1360  -11.8960    0.0000 C   0  0
   15.4580  -11.4260    0.0000 C   0  0
   14.7120  -11.7780    0.0000 C   0  0
   14.0340  -11.3090    0.0000 C   0  0
   14.1020  -10.4860    0.0000 C   0  0
   13.4240  -10.0170    0.0000 C   0  0
   13.4910   -9.1940    0.0000 C   0  0
   14.2370   -8.8420    0.0000 C   0  0
   14.3050   -8.0200    0.0000 C   0  0
   15.0510   -7.6670    0.0000 C   0  0
   15.1190   -6.8450    0.0000 C   0  0
   14.4410   -6.3750    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09663

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16327

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.8730   -5.2710    0.0000 C   0  0
   25.8730   -6.0960    0.0000 C   0  0  1  0  0  0
   25.1590   -6.5090    0.0000 C   0  0
   26.5880   -4.8590    0.0000 O   0  0
   24.4440   -6.0960    0.0000 O   0  0
   26.5880   -6.5090    0.0000 O   0  0
   26.5880   -4.0340    0.0000 P   0  0
   27.4130   -4.0340    0.0000 O   0  0
   25.7630   -4.0340    0.0000 O   0  0
   26.5880   -3.2090    0.0000 O   0  0
   27.3020   -2.7960    0.0000 C   0  0
   27.3020   -1.9710    0.0000 C   0  0
   28.0170   -1.5590    0.0000 N   0  0
   18.0140    0.0910    0.0000 C   0  0
   18.7290   -0.3210    0.0000 C   0  0
   19.4430    0.0910    0.0000 C   0  0
   20.1580   -0.3210    0.0000 C   0  0
   20.1580   -1.1460    0.0000 C   0  0
   20.8720   -1.5590    0.0000 C   0  0
   20.8720   -2.3840    0.0000 C   0  0
   20.1580   -2.7960    0.0000 C   0  0
   20.1580   -3.6210    0.0000 C   0  0
   19.4430   -4.0340    0.0000 C   0  0
   18.7290   -3.6210    0.0000 C   0  0
   18.0140   -4.0340    0.0000 C   0  0
   18.0140   -4.8590    0.0000 C   0  0
   18.7290   -5.2710    0.0000 C   0  0
   18.7290   -6.0960    0.0000 C   0  0
   19.4430   -6.5090    0.0000 C   0  0
   20.1580   -6.0960    0.0000 C   0  0
   20.8720   -6.5090    0.0000 C   0  0
   21.5870   -6.0960    0.0000 C   0  0
   22.3010   -6.5090    0.0000 C   0  0
   23.0160   -6.0960    0.0000 C   0  0
   23.7300   -6.5090    0.0000 C   0  0
   23.7300   -7.3340    0.0000 O   0  0
   29.4460   -4.0340    0.0000 C   0  0
   30.1600   -3.6210    0.0000 C   0  0
   30.1600   -2.7960    0.0000 C   0  0
   30.8750   -2.3840    0.0000 C   0  0
   31.5890   -2.7960    0.0000 C   0  0
   32.3040   -2.3840    0.0000 C   0  0
   33.0180   -2.7960    0.0000 C   0  0
   33.0180   -3.6210    0.0000 C   0  0
   33.7330   -4.0340    0.0000 C   0  0
   33.7330   -4.8590    0.0000 C   0  0
   33.0180   -5.2710    0.0000 C   0  0
   33.0180   -6.0960    0.0000 C   0  0
   32.3040   -6.5090    0.0000 C   0  0
   31.5890   -6.0960    0.0000 C   0  0
   30.8750   -6.5090    0.0000 C   0  0
   30.1600   -6.0960    0.0000 C   0  0
   29.4460   -6.5090    0.0000 C   0  0
   28.7310   -6.0960    0.0000 C   0  0
   28.0170   -6.5090    0.0000 C   0  0
   27.3020   -6.0960    0.0000 C   0  0
   27.3020   -5.2710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09664

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16328

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.6790   -5.4240    0.0000 C   0  0
   15.9330   -5.7760    0.0000 C   0  0  1  0  0  0
   15.2550   -5.3060    0.0000 C   0  0
   17.3570   -5.8940    0.0000 O   0  0
   14.5090   -5.6590    0.0000 O   0  0
   15.8650   -6.5980    0.0000 O   0  0
   18.1030   -5.5410    0.0000 P   0  0
   18.4550   -6.2870    0.0000 O   0  0
   17.7500   -4.7950    0.0000 O   0  0
   18.8490   -5.1890    0.0000 O   0  0
   19.5270   -5.6590    0.0000 C   0  0
   20.2730   -5.3060    0.0000 C   0  0
   20.9510   -5.7760    0.0000 N   0  0
   10.8470   -6.5980    0.0000 C   0  0
   11.5930   -6.2460    0.0000 C   0  0
   12.2710   -6.7160    0.0000 C   0  0
   12.2030   -7.5380    0.0000 C   0  0
   11.4570   -7.8900    0.0000 C   0  0
   11.3890   -8.7130    0.0000 C   0  0
   10.6430   -9.0650    0.0000 C   0  0
    9.9650   -8.5950    0.0000 C   0  0
    9.2190   -8.9480    0.0000 C   0  0
    8.5410   -8.4780    0.0000 C   0  0
    8.6090   -7.6560    0.0000 C   0  0
    7.9310   -7.1860    0.0000 C   0  0
    7.9980   -6.3640    0.0000 C   0  0
    8.7440   -6.0110    0.0000 C   0  0
    8.8120   -5.1890    0.0000 C   0  0
    9.5580   -4.8370    0.0000 C   0  0
   10.2360   -5.3060    0.0000 C   0  0
   10.9820   -4.9540    0.0000 C   0  0
   11.6600   -5.4240    0.0000 C   0  0
   12.4060   -5.0720    0.0000 C   0  0
   13.0840   -5.5410    0.0000 C   0  0
   13.8300   -5.1890    0.0000 C   0  0
   13.8980   -4.3670    0.0000 O   0  0
   15.6620   -9.0650    0.0000 C   0  0
   15.7290   -8.2430    0.0000 C   0  0
   16.4750   -7.8900    0.0000 C   0  0
   17.1530   -8.3600    0.0000 C   0  0
   17.0860   -9.1830    0.0000 C   0  0
   17.7640   -9.6520    0.0000 C   0  0
   17.6960  -10.4750    0.0000 C   0  0
   16.9500  -10.8270    0.0000 C   0  0
   16.8820  -11.6490    0.0000 C   0  0
   16.1360  -12.0020    0.0000 C   0  0
   15.4580  -11.5320    0.0000 C   0  0
   14.7120  -11.8840    0.0000 C   0  0
   14.0340  -11.4140    0.0000 C   0  0
   14.1020  -10.5920    0.0000 C   0  0
   13.4240  -10.1220    0.0000 C   0  0
   13.4910   -9.3000    0.0000 C   0  0
   14.2370   -8.9480    0.0000 C   0  0
   14.3050   -8.1250    0.0000 C   0  0
   15.0510   -7.7730    0.0000 C   0  0
   15.1190   -6.9510    0.0000 C   0  0
   14.4410   -6.4810    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09665

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16329

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   25.9670   -8.2230    0.0000 C   0  0
   25.9670   -9.0480    0.0000 C   0  0  1  0  0  0
   25.2520   -9.4600    0.0000 C   0  0
   26.6820   -7.8100    0.0000 O   0  0
   24.5380   -9.0480    0.0000 O   0  0
   26.6820   -9.4600    0.0000 O   0  0
   26.6820   -6.9850    0.0000 P   0  0
   25.8560   -6.9850    0.0000 O   0  0
   27.5060   -6.9850    0.0000 O   0  0
   26.6820   -6.1600    0.0000 O   0  0
   27.3960   -5.7480    0.0000 C   0  0
   27.3960   -4.9230    0.0000 C   0  0
   28.1100   -4.5100    0.0000 N   0  0
   18.1080  -12.7600    0.0000 C   0  0
   18.8220  -13.1730    0.0000 C   0  0
   19.5370  -12.7600    0.0000 C   0  0
   20.2510  -13.1730    0.0000 C   0  0
   20.2510  -13.9980    0.0000 C   0  0
   20.9660  -14.4100    0.0000 C   0  0
   21.6800  -13.9980    0.0000 C   0  0
   21.6800  -13.1730    0.0000 C   0  0
   22.3950  -12.7600    0.0000 C   0  0
   22.3950  -11.9350    0.0000 C   0  0
   21.6800  -11.5230    0.0000 C   0  0
   20.9660  -11.9350    0.0000 C   0  0
   20.2510  -11.5230    0.0000 C   0  0
   20.2510  -10.6980    0.0000 C   0  0
   19.5370  -10.2850    0.0000 C   0  0
   19.5370   -9.4600    0.0000 C   0  0
   20.2510   -9.0480    0.0000 C   0  0
   20.9660   -9.4600    0.0000 C   0  0
   21.6800   -9.0480    0.0000 C   0  0
   22.3950   -9.4600    0.0000 C   0  0
   23.1090   -9.0480    0.0000 C   0  0
   23.8240   -9.4600    0.0000 C   0  0
   23.8240  -10.2850    0.0000 O   0  0
   42.4000   -9.4600    0.0000 C   0  0
   41.6850   -9.0480    0.0000 C   0  0
   40.9710   -9.4600    0.0000 C   0  0
   40.2560   -9.0480    0.0000 C   0  0
   39.5420   -9.4600    0.0000 C   0  0
   38.8280   -9.0480    0.0000 C   0  0
   38.1130   -9.4600    0.0000 C   0  0
   37.3980   -9.0480    0.0000 C   0  0
   36.6840   -9.4600    0.0000 C   0  0
   35.9700   -9.0480    0.0000 C   0  0
   35.2550   -9.4600    0.0000 C   0  0
   34.5410   -9.0480    0.0000 C   0  0
   33.8260   -9.4600    0.0000 C   0  0
   33.1120   -9.0480    0.0000 C   0  0
   32.3970   -9.4600    0.0000 C   0  0
   31.6830   -9.0480    0.0000 C   0  0
   30.9680   -9.4600    0.0000 C   0  0
   30.2540   -9.0480    0.0000 C   0  0
   29.5390   -9.4600    0.0000 C   0  0
   28.8250   -9.0480    0.0000 C   0  0
   28.1100   -9.4600    0.0000 C   0  0
   27.3960   -9.0480    0.0000 C   0  0
   27.3960   -8.2230    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:0)

> <Source_Id>
HMDB09666

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16330

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   24.4690   -4.0280    0.0000 C   0  0
   24.4690   -3.2040    0.0000 C   0  0  1  0  0  0
   23.7540   -2.7910    0.0000 C   0  0
   23.7540   -4.4410    0.0000 O   0  0
   23.0400   -3.2040    0.0000 O   0  0
   25.1830   -2.7910    0.0000 O   0  0
   23.7540   -5.2660    0.0000 P   0  0
   24.5790   -5.2660    0.0000 O   0  0
   22.9290   -5.2660    0.0000 O   0  0
   23.7540   -6.0910    0.0000 O   0  0
   23.0400   -6.5040    0.0000 C   0  0
   23.0400   -7.3280    0.0000 C   0  0
   22.3250   -7.7410    0.0000 N   0  0
   19.4680   -4.4410    0.0000 C   0  0
   20.1820   -4.0280    0.0000 C   0  0
   20.8960   -4.4410    0.0000 C   0  0
   20.8960   -5.2660    0.0000 C   0  0
   20.1820   -5.6780    0.0000 C   0  0
   20.1820   -6.5040    0.0000 C   0  0
   19.4680   -6.9160    0.0000 C   0  0
   18.7530   -6.5040    0.0000 C   0  0
   18.0380   -6.9160    0.0000 C   0  0
   17.3240   -6.5040    0.0000 C   0  0
   17.3240   -5.6780    0.0000 C   0  0
   16.6100   -5.2660    0.0000 C   0  0
   16.6100   -4.4410    0.0000 C   0  0
   17.3240   -4.0280    0.0000 C   0  0
   17.3240   -3.2040    0.0000 C   0  0
   18.0380   -2.7910    0.0000 C   0  0
   18.7530   -3.2040    0.0000 C   0  0
   19.4680   -2.7910    0.0000 C   0  0
   20.1820   -3.2040    0.0000 C   0  0
   20.8960   -2.7910    0.0000 C   0  0
   21.6110   -3.2040    0.0000 C   0  0
   22.3250   -2.7910    0.0000 C   0  0
   22.3250   -1.9660    0.0000 O   0  0
   32.3280    2.1590    0.0000 C   0  0
   33.0420    1.7460    0.0000 C   0  0
   33.0420    0.9220    0.0000 C   0  0
   33.7570    0.5090    0.0000 C   0  0
   33.7570   -0.3160    0.0000 C   0  0
   34.4710   -0.7280    0.0000 C   0  0
   34.4710   -1.5540    0.0000 C   0  0
   35.1860   -1.9660    0.0000 C   0  0
   35.1860   -2.7910    0.0000 C   0  0
   34.4710   -3.2040    0.0000 C   0  0
   33.7570   -2.7910    0.0000 C   0  0
   33.0420   -3.2040    0.0000 C   0  0
   32.3280   -2.7910    0.0000 C   0  0
   31.6140   -3.2040    0.0000 C   0  0
   30.8990   -2.7910    0.0000 C   0  0
   30.1840   -3.2040    0.0000 C   0  0
   29.4700   -2.7910    0.0000 C   0  0
   28.7560   -3.2040    0.0000 C   0  0
   28.0410   -2.7910    0.0000 C   0  0
   27.3270   -3.2040    0.0000 C   0  0
   26.6120   -2.7910    0.0000 C   0  0
   25.8980   -3.2040    0.0000 C   0  0
   25.8980   -4.0280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Source_Id>
HMDB09667

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16331

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   24.6130   -4.0880    0.0000 C   0  0
   24.6130   -3.2630    0.0000 C   0  0  1  0  0  0
   23.8990   -2.8500    0.0000 C   0  0
   23.8990   -4.5000    0.0000 O   0  0
   23.1840   -3.2630    0.0000 O   0  0
   25.3280   -2.8500    0.0000 O   0  0
   23.8990   -5.3260    0.0000 P   0  0
   24.7240   -5.3260    0.0000 O   0  0
   23.0740   -5.3260    0.0000 O   0  0
   23.8990   -6.1500    0.0000 O   0  0
   23.1840   -6.5630    0.0000 C   0  0
   23.1840   -7.3880    0.0000 C   0  0
   22.4700   -7.8000    0.0000 N   0  0
   19.6120   -4.5000    0.0000 C   0  0
   20.3260   -4.0880    0.0000 C   0  0
   21.0410   -4.5000    0.0000 C   0  0
   21.0410   -5.3260    0.0000 C   0  0
   20.3260   -5.7380    0.0000 C   0  0
   20.3260   -6.5630    0.0000 C   0  0
   19.6120   -6.9760    0.0000 C   0  0
   18.8970   -6.5630    0.0000 C   0  0
   18.1830   -6.9760    0.0000 C   0  0
   17.4680   -6.5630    0.0000 C   0  0
   17.4680   -5.7380    0.0000 C   0  0
   16.7540   -5.3260    0.0000 C   0  0
   16.7540   -4.5000    0.0000 C   0  0
   17.4680   -4.0880    0.0000 C   0  0
   17.4680   -3.2630    0.0000 C   0  0
   18.1830   -2.8500    0.0000 C   0  0
   18.8970   -3.2630    0.0000 C   0  0
   19.6120   -2.8500    0.0000 C   0  0
   20.3260   -3.2630    0.0000 C   0  0
   21.0410   -2.8500    0.0000 C   0  0
   21.7550   -3.2630    0.0000 C   0  0
   22.4700   -2.8500    0.0000 C   0  0
   22.4700   -2.0260    0.0000 O   0  0
   32.4720   -0.3760    0.0000 C   0  0
   33.1870   -0.7880    0.0000 C   0  0
   33.9010   -0.3760    0.0000 C   0  0
   34.6160   -0.7880    0.0000 C   0  0
   35.3300   -0.3760    0.0000 C   0  0
   36.0450   -0.7880    0.0000 C   0  0
   36.0450   -1.6130    0.0000 C   0  0
   35.3300   -2.0260    0.0000 C   0  0
   35.3300   -2.8500    0.0000 C   0  0
   34.6160   -3.2630    0.0000 C   0  0
   33.9010   -2.8500    0.0000 C   0  0
   33.1870   -3.2630    0.0000 C   0  0
   32.4720   -2.8500    0.0000 C   0  0
   31.7580   -3.2630    0.0000 C   0  0
   31.0430   -2.8500    0.0000 C   0  0
   30.3290   -3.2630    0.0000 C   0  0
   29.6140   -2.8500    0.0000 C   0  0
   28.9000   -3.2630    0.0000 C   0  0
   28.1860   -2.8500    0.0000 C   0  0
   27.4710   -3.2630    0.0000 C   0  0
   26.7560   -2.8500    0.0000 C   0  0
   26.0420   -3.2630    0.0000 C   0  0
   26.0420   -4.0880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09668

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16332

> <Molecular_Formula>
C49H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   23.6230   -4.3330    0.0000 C   0  0
   23.6230   -3.5080    0.0000 C   0  0  1  0  0  0
   22.9090   -3.0960    0.0000 C   0  0
   22.9090   -4.7460    0.0000 O   0  0
   22.1940   -3.5080    0.0000 O   0  0
   24.3380   -3.0960    0.0000 O   0  0
   22.9090   -5.5710    0.0000 P   0  0
   23.7340   -5.5710    0.0000 O   0  0
   22.0840   -5.5710    0.0000 O   0  0
   22.9090   -6.3960    0.0000 O   0  0
   22.1940   -6.8080    0.0000 C   0  0
   22.1940   -7.6330    0.0000 C   0  0
   21.4800   -8.0460    0.0000 N   0  0
   18.6220   -4.7460    0.0000 C   0  0
   19.3360   -4.3330    0.0000 C   0  0
   20.0510   -4.7460    0.0000 C   0  0
   20.0510   -5.5710    0.0000 C   0  0
   19.3360   -5.9830    0.0000 C   0  0
   19.3360   -6.8080    0.0000 C   0  0
   18.6220   -7.2210    0.0000 C   0  0
   17.9070   -6.8080    0.0000 C   0  0
   17.1930   -7.2210    0.0000 C   0  0
   16.4780   -6.8080    0.0000 C   0  0
   16.4780   -5.9830    0.0000 C   0  0
   15.7640   -5.5710    0.0000 C   0  0
   15.7640   -4.7460    0.0000 C   0  0
   16.4780   -4.3330    0.0000 C   0  0
   16.4780   -3.5080    0.0000 C   0  0
   17.1930   -3.0960    0.0000 C   0  0
   17.9070   -3.5080    0.0000 C   0  0
   18.6220   -3.0960    0.0000 C   0  0
   19.3360   -3.5080    0.0000 C   0  0
   20.0510   -3.0960    0.0000 C   0  0
   20.7650   -3.5080    0.0000 C   0  0
   21.4800   -3.0960    0.0000 C   0  0
   21.4800   -2.2710    0.0000 O   0  0
   29.3390   -1.8580    0.0000 C   0  0
   28.6240   -2.2710    0.0000 C   0  0
   27.9100   -1.8580    0.0000 C   0  0
   27.9100   -1.0330    0.0000 C   0  0
   27.1960   -0.6210    0.0000 C   0  0
   27.1960    0.2040    0.0000 C   0  0
   27.9100    0.6170    0.0000 C   0  0
   28.6240    0.2040    0.0000 C   0  0
   29.3390    0.6170    0.0000 C   0  0
   30.0530    0.2040    0.0000 C   0  0
   30.0530   -0.6210    0.0000 C   0  0
   30.7680   -1.0330    0.0000 C   0  0
   30.7680   -1.8580    0.0000 C   0  0
   30.0530   -2.2710    0.0000 C   0  0
   30.0530   -3.0960    0.0000 C   0  0
   29.3390   -3.5080    0.0000 C   0  0
   28.6240   -3.0960    0.0000 C   0  0
   27.9100   -3.5080    0.0000 C   0  0
   27.1960   -3.0960    0.0000 C   0  0
   26.4810   -3.5080    0.0000 C   0  0
   25.7660   -3.0960    0.0000 C   0  0
   25.0520   -3.5080    0.0000 C   0  0
   25.0520   -4.3330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09669

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16333

> <Molecular_Formula>
C49H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.562156

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   15.2740   -5.3770    0.0000 C   0  0
   14.5280   -5.7290    0.0000 C   0  0  1  0  0  0
   13.8500   -5.2590    0.0000 C   0  0
   15.9520   -5.8460    0.0000 O   0  0
   13.1040   -5.6120    0.0000 O   0  0
   14.4600   -6.5510    0.0000 O   0  0
   16.6980   -5.4940    0.0000 P   0  0
   17.0510   -6.2400    0.0000 O   0  0
   16.3460   -4.7480    0.0000 O   0  0
   17.4440   -5.1420    0.0000 O   0  0
   18.1220   -5.6120    0.0000 C   0  0
   18.8680   -5.2590    0.0000 C   0  0
   19.5460   -5.7290    0.0000 N   0  0
    9.4420   -6.5510    0.0000 C   0  0
   10.1880   -6.1990    0.0000 C   0  0
   10.8660   -6.6690    0.0000 C   0  0
   10.7980   -7.4910    0.0000 C   0  0
   10.0520   -7.8430    0.0000 C   0  0
    9.9850   -8.6650    0.0000 C   0  0
    9.2390   -9.0180    0.0000 C   0  0
    8.5610   -8.5480    0.0000 C   0  0
    7.8150   -8.9000    0.0000 C   0  0
    7.1360   -8.4300    0.0000 C   0  0
    7.2040   -7.6080    0.0000 C   0  0
    6.5260   -7.1380    0.0000 C   0  0
    6.5940   -6.3160    0.0000 C   0  0
    7.3400   -5.9640    0.0000 C   0  0
    7.4080   -5.1420    0.0000 C   0  0
    8.1540   -4.7890    0.0000 C   0  0
    8.8320   -5.2590    0.0000 C   0  0
    9.5780   -4.9070    0.0000 C   0  0
   10.2560   -5.3770    0.0000 C   0  0
   11.0020   -5.0240    0.0000 C   0  0
   11.6800   -5.4940    0.0000 C   0  0
   12.4260   -5.1420    0.0000 C   0  0
   12.4940   -4.3190    0.0000 O   0  0
   18.3260  -11.8370    0.0000 C   0  0
   17.5800  -12.1890    0.0000 C   0  0
   17.5120  -13.0110    0.0000 C   0  0
   16.7660  -13.3640    0.0000 C   0  0
   16.6980  -14.1860    0.0000 C   0  0
   15.9520  -14.5380    0.0000 C   0  0
   15.2740  -14.0680    0.0000 C   0  0
   15.3420  -13.2460    0.0000 C   0  0
   14.6640  -12.7760    0.0000 C   0  0
   14.7320  -11.9540    0.0000 C   0  0
   15.4780  -11.6020    0.0000 C   0  0
   15.5460  -10.7800    0.0000 C   0  0
   16.2910  -10.4270    0.0000 C   0  0
   16.9700  -10.8970    0.0000 C   0  0
   17.7160  -10.5450    0.0000 C   0  0
   17.7830   -9.7220    0.0000 C   0  0
   17.1050   -9.2530    0.0000 C   0  0
   16.3590   -9.6050    0.0000 C   0  0
   15.6810   -9.1350    0.0000 C   0  0
   15.7490   -8.3130    0.0000 C   0  0
   15.0710   -7.8430    0.0000 C   0  0
   15.1390   -7.0210    0.0000 C   0  0
   15.8850   -6.6690    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09670

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16334

> <Molecular_Formula>
C49H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.546506

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   23.5410   -4.3880    0.0000 C   0  0
   23.5410   -3.5630    0.0000 C   0  0  1  0  0  0
   22.8260   -3.1500    0.0000 C   0  0
   22.8260   -4.8000    0.0000 O   0  0
   22.1120   -3.5630    0.0000 O   0  0
   24.2550   -3.1500    0.0000 O   0  0
   22.8260   -5.6250    0.0000 P   0  0
   23.6510   -5.6250    0.0000 O   0  0
   22.0010   -5.6250    0.0000 O   0  0
   22.8260   -6.4500    0.0000 O   0  0
   22.1120   -6.8630    0.0000 C   0  0
   22.1120   -7.6880    0.0000 C   0  0
   21.3970   -8.1000    0.0000 N   0  0
   18.5390   -4.8000    0.0000 C   0  0
   19.2540   -4.3880    0.0000 C   0  0
   19.9680   -4.8000    0.0000 C   0  0
   19.9680   -5.6250    0.0000 C   0  0
   19.2540   -6.0380    0.0000 C   0  0
   19.2540   -6.8630    0.0000 C   0  0
   18.5390   -7.2750    0.0000 C   0  0
   17.8250   -6.8630    0.0000 C   0  0
   17.1100   -7.2750    0.0000 C   0  0
   16.3960   -6.8630    0.0000 C   0  0
   16.3960   -6.0380    0.0000 C   0  0
   15.6820   -5.6250    0.0000 C   0  0
   15.6820   -4.8000    0.0000 C   0  0
   16.3960   -4.3880    0.0000 C   0  0
   16.3960   -3.5630    0.0000 C   0  0
   17.1100   -3.1500    0.0000 C   0  0
   17.8250   -3.5630    0.0000 C   0  0
   18.5390   -3.1500    0.0000 C   0  0
   19.2540   -3.5630    0.0000 C   0  0
   19.9680   -3.1500    0.0000 C   0  0
   20.6830   -3.5630    0.0000 C   0  0
   21.3970   -3.1500    0.0000 C   0  0
   21.3970   -2.3250    0.0000 O   0  0
   27.8280   -1.9130    0.0000 C   0  0
   27.1130   -2.3250    0.0000 C   0  0
   26.3980   -1.9130    0.0000 C   0  0
   26.3980   -1.0880    0.0000 C   0  0
   27.1130   -0.6750    0.0000 C   0  0
   27.1130    0.1500    0.0000 C   0  0
   27.8280    0.5620    0.0000 C   0  0
   28.5420    0.1500    0.0000 C   0  0
   29.2560    0.5620    0.0000 C   0  0
   29.9710    0.1500    0.0000 C   0  0
   29.9710   -0.6750    0.0000 C   0  0
   30.6850   -1.0880    0.0000 C   0  0
   30.6850   -1.9130    0.0000 C   0  0
   29.9710   -2.3250    0.0000 C   0  0
   29.9710   -3.1500    0.0000 C   0  0
   29.2560   -3.5630    0.0000 C   0  0
   28.5420   -3.1500    0.0000 C   0  0
   27.8280   -3.5630    0.0000 C   0  0
   27.1130   -3.1500    0.0000 C   0  0
   26.3980   -3.5630    0.0000 C   0  0
   25.6840   -3.1500    0.0000 C   0  0
   24.9700   -3.5630    0.0000 C   0  0
   24.9700   -4.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09671

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16335

> <Molecular_Formula>
C49H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.546506

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   15.1920   -5.3220    0.0000 C   0  0
   14.4460   -5.6740    0.0000 C   0  0  1  0  0  0
   13.7680   -5.2050    0.0000 C   0  0
   15.8700   -5.7920    0.0000 O   0  0
   13.0220   -5.5570    0.0000 O   0  0
   14.3780   -6.4970    0.0000 O   0  0
   16.6160   -5.4400    0.0000 P   0  0
   16.9680   -6.1860    0.0000 O   0  0
   16.2640   -4.6940    0.0000 O   0  0
   17.3620   -5.0870    0.0000 O   0  0
   18.0400   -5.5570    0.0000 C   0  0
   18.7860   -5.2050    0.0000 C   0  0
   19.4640   -5.6740    0.0000 N   0  0
    9.3600   -6.4970    0.0000 C   0  0
   10.1060   -6.1440    0.0000 C   0  0
   10.7840   -6.6140    0.0000 C   0  0
   10.7160   -7.4360    0.0000 C   0  0
    9.9700   -7.7890    0.0000 C   0  0
    9.9020   -8.6110    0.0000 C   0  0
    9.1560   -8.9630    0.0000 C   0  0
    8.4780   -8.4930    0.0000 C   0  0
    7.7320   -8.8460    0.0000 C   0  0
    7.0540   -8.3760    0.0000 C   0  0
    7.1220   -7.5540    0.0000 C   0  0
    6.4440   -7.0840    0.0000 C   0  0
    6.5120   -6.2620    0.0000 C   0  0
    7.2570   -5.9090    0.0000 C   0  0
    7.3250   -5.0870    0.0000 C   0  0
    8.0710   -4.7350    0.0000 C   0  0
    8.7490   -5.2050    0.0000 C   0  0
    9.4950   -4.8520    0.0000 C   0  0
   10.1730   -5.3220    0.0000 C   0  0
   10.9190   -4.9700    0.0000 C   0  0
   11.5980   -5.4400    0.0000 C   0  0
   12.3440   -5.0870    0.0000 C   0  0
   12.4110   -4.2650    0.0000 O   0  0
   18.8540  -13.0740    0.0000 C   0  0
   18.1080  -13.4270    0.0000 C   0  0
   18.0400  -14.2490    0.0000 C   0  0
   17.2940  -14.6010    0.0000 C   0  0
   16.6160  -14.1310    0.0000 C   0  0
   15.8700  -14.4840    0.0000 C   0  0
   15.1920  -14.0140    0.0000 C   0  0
   15.2600  -13.1920    0.0000 C   0  0
   14.5810  -12.7220    0.0000 C   0  0
   14.6490  -11.9000    0.0000 C   0  0
   15.3950  -11.5470    0.0000 C   0  0
   15.4630  -10.7250    0.0000 C   0  0
   16.2090  -10.3730    0.0000 C   0  0
   16.8870  -10.8430    0.0000 C   0  0
   17.6330  -10.4900    0.0000 C   0  0
   17.7010   -9.6680    0.0000 C   0  0
   17.0230   -9.1980    0.0000 C   0  0
   16.2770   -9.5510    0.0000 C   0  0
   15.5990   -9.0810    0.0000 C   0  0
   15.6660   -8.2580    0.0000 C   0  0
   14.9880   -7.7890    0.0000 C   0  0
   15.0560   -6.9660    0.0000 C   0  0
   15.8020   -6.6140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09672

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16336

> <Molecular_Formula>
C49H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.530856

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   26.0680   -8.4930    0.0000 C   0  0
   26.0680   -9.3180    0.0000 C   0  0  1  0  0  0
   25.3540   -9.7300    0.0000 C   0  0
   26.7830   -8.0800    0.0000 O   0  0
   24.6390   -9.3180    0.0000 O   0  0
   26.7830   -9.7300    0.0000 O   0  0
   26.7830   -7.2550    0.0000 P   0  0
   25.9580   -7.2550    0.0000 O   0  0
   27.6080   -7.2550    0.0000 O   0  0
   26.7830   -6.4300    0.0000 O   0  0
   27.4970   -6.0180    0.0000 C   0  0
   27.4970   -5.1930    0.0000 C   0  0
   28.2120   -4.7800    0.0000 N   0  0
   18.2090  -13.0300    0.0000 C   0  0
   18.9240  -13.4430    0.0000 C   0  0
   19.6380  -13.0300    0.0000 C   0  0
   20.3520  -13.4430    0.0000 C   0  0
   20.3520  -14.2680    0.0000 C   0  0
   21.0670  -14.6800    0.0000 C   0  0
   21.7820  -14.2680    0.0000 C   0  0
   21.7820  -13.4430    0.0000 C   0  0
   22.4960  -13.0300    0.0000 C   0  0
   22.4960  -12.2050    0.0000 C   0  0
   21.7820  -11.7930    0.0000 C   0  0
   21.0670  -12.2050    0.0000 C   0  0
   20.3520  -11.7930    0.0000 C   0  0
   20.3520  -10.9680    0.0000 C   0  0
   19.6380  -10.5550    0.0000 C   0  0
   19.6380   -9.7300    0.0000 C   0  0
   20.3520   -9.3180    0.0000 C   0  0
   21.0670   -9.7300    0.0000 C   0  0
   21.7820   -9.3180    0.0000 C   0  0
   22.4960   -9.7300    0.0000 C   0  0
   23.2100   -9.3180    0.0000 C   0  0
   23.9250   -9.7300    0.0000 C   0  0
   23.9250  -10.5550    0.0000 O   0  0
   43.9300   -9.7300    0.0000 C   0  0
   43.2160   -9.3180    0.0000 C   0  0
   42.5010   -9.7300    0.0000 C   0  0
   41.7870   -9.3180    0.0000 C   0  0
   41.0720   -9.7300    0.0000 C   0  0
   40.3580   -9.3180    0.0000 C   0  0
   39.6430   -9.7300    0.0000 C   0  0
   38.9290   -9.3180    0.0000 C   0  0
   38.2140   -9.7300    0.0000 C   0  0
   37.5000   -9.3180    0.0000 C   0  0
   36.7850   -9.7300    0.0000 C   0  0
   36.0710   -9.3180    0.0000 C   0  0
   35.3560   -9.7300    0.0000 C   0  0
   34.6420   -9.3180    0.0000 C   0  0
   33.9280   -9.7300    0.0000 C   0  0
   33.2130   -9.3180    0.0000 C   0  0
   32.4980   -9.7300    0.0000 C   0  0
   31.7840   -9.3180    0.0000 C   0  0
   31.0700   -9.7300    0.0000 C   0  0
   30.3550   -9.3180    0.0000 C   0  0
   29.6410   -9.7300    0.0000 C   0  0
   28.9260   -9.3180    0.0000 C   0  0
   28.2120   -9.7300    0.0000 C   0  0
   27.4970   -9.3180    0.0000 C   0  0
   27.4970   -8.4930    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/24:0)

> <Source_Id>
HMDB09673

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16337

> <Molecular_Formula>
C51H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.656056

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   24.5820   -3.7630    0.0000 C   0  0
   24.5820   -2.9380    0.0000 C   0  0  1  0  0  0
   23.8680   -2.5250    0.0000 C   0  0
   23.8680   -4.1750    0.0000 O   0  0
   23.1530   -2.9380    0.0000 O   0  0
   25.2960   -2.5250    0.0000 O   0  0
   23.8680   -5.0000    0.0000 P   0  0
   24.6930   -5.0000    0.0000 O   0  0
   23.0430   -5.0000    0.0000 O   0  0
   23.8680   -5.8250    0.0000 O   0  0
   23.1530   -6.2380    0.0000 C   0  0
   23.1530   -7.0630    0.0000 C   0  0
   22.4390   -7.4750    0.0000 N   0  0
   19.5810   -4.1750    0.0000 C   0  0
   20.2950   -3.7630    0.0000 C   0  0
   21.0100   -4.1750    0.0000 C   0  0
   21.0100   -5.0000    0.0000 C   0  0
   20.2950   -5.4130    0.0000 C   0  0
   20.2950   -6.2380    0.0000 C   0  0
   19.5810   -6.6500    0.0000 C   0  0
   18.8660   -6.2380    0.0000 C   0  0
   18.1520   -6.6500    0.0000 C   0  0
   17.4370   -6.2380    0.0000 C   0  0
   17.4370   -5.4130    0.0000 C   0  0
   16.7230   -5.0000    0.0000 C   0  0
   16.7230   -4.1750    0.0000 C   0  0
   17.4370   -3.7630    0.0000 C   0  0
   17.4370   -2.9380    0.0000 C   0  0
   18.1520   -2.5250    0.0000 C   0  0
   18.8660   -2.9380    0.0000 C   0  0
   19.5810   -2.5250    0.0000 C   0  0
   20.2950   -2.9380    0.0000 C   0  0
   21.0100   -2.5250    0.0000 C   0  0
   21.7240   -2.9380    0.0000 C   0  0
   22.4390   -2.5250    0.0000 C   0  0
   22.4390   -1.7000    0.0000 O   0  0
   33.8700    2.4250    0.0000 C   0  0
   34.5850    2.0120    0.0000 C   0  0
   34.5850    1.1870    0.0000 C   0  0
   35.2990    0.7750    0.0000 C   0  0
   35.2990   -0.0500    0.0000 C   0  0
   36.0140   -0.4630    0.0000 C   0  0
   36.0140   -1.2880    0.0000 C   0  0
   36.7280   -1.7000    0.0000 C   0  0
   36.7280   -2.5250    0.0000 C   0  0
   36.0140   -2.9380    0.0000 C   0  0
   35.2990   -2.5250    0.0000 C   0  0
   34.5850   -2.9380    0.0000 C   0  0
   33.8700   -2.5250    0.0000 C   0  0
   33.1560   -2.9380    0.0000 C   0  0
   32.4410   -2.5250    0.0000 C   0  0
   31.7270   -2.9380    0.0000 C   0  0
   31.0120   -2.5250    0.0000 C   0  0
   30.2980   -2.9380    0.0000 C   0  0
   29.5830   -2.5250    0.0000 C   0  0
   28.8690   -2.9380    0.0000 C   0  0
   28.1540   -2.5250    0.0000 C   0  0
   27.4400   -2.9380    0.0000 C   0  0
   26.7260   -2.5250    0.0000 C   0  0
   26.0110   -2.9380    0.0000 C   0  0
   26.0110   -3.7630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Source_Id>
HMDB09674

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16338

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   16.5610   -5.1150    0.0000 C   0  0
   15.8150   -5.4670    0.0000 C   0  0  1  0  0  0
   15.1360   -4.9970    0.0000 C   0  0
   17.2390   -5.5840    0.0000 O   0  0
   14.3900   -5.3500    0.0000 O   0  0
   15.7470   -6.2890    0.0000 O   0  0
   17.9850   -5.2320    0.0000 P   0  0
   18.3370   -5.9780    0.0000 O   0  0
   17.6320   -4.4860    0.0000 O   0  0
   18.7310   -4.8800    0.0000 O   0  0
   19.4090   -5.3500    0.0000 C   0  0
   20.1550   -4.9970    0.0000 C   0  0
   20.8330   -5.4670    0.0000 N   0  0
   10.7280   -6.2890    0.0000 C   0  0
   11.4740   -5.9370    0.0000 C   0  0
   12.1530   -6.4070    0.0000 C   0  0
   12.0850   -7.2290    0.0000 C   0  0
   11.3390   -7.5810    0.0000 C   0  0
   11.2710   -8.4040    0.0000 C   0  0
   10.5250   -8.7560    0.0000 C   0  0
    9.8470   -8.2860    0.0000 C   0  0
    9.1010   -8.6380    0.0000 C   0  0
    8.4230   -8.1690    0.0000 C   0  0
    8.4910   -7.3460    0.0000 C   0  0
    7.8120   -6.8770    0.0000 C   0  0
    7.8800   -6.0540    0.0000 C   0  0
    8.6260   -5.7020    0.0000 C   0  0
    8.6940   -4.8800    0.0000 C   0  0
    9.4400   -4.5270    0.0000 C   0  0
   10.1180   -4.9970    0.0000 C   0  0
   10.8640   -4.6450    0.0000 C   0  0
   11.5420   -5.1150    0.0000 C   0  0
   12.2880   -4.7620    0.0000 C   0  0
   12.9660   -5.2320    0.0000 C   0  0
   13.7120   -4.8800    0.0000 C   0  0
   13.7800   -4.0580    0.0000 O   0  0
   15.0010   -6.6420    0.0000 C   0  0
   14.9330   -7.4640    0.0000 C   0  0
   15.6110   -7.9340    0.0000 C   0  0
   15.5430   -8.7560    0.0000 C   0  0
   16.2210   -9.2260    0.0000 C   0  0
   16.1540  -10.0480    0.0000 C   0  0
   16.8320  -10.5180    0.0000 C   0  0
   16.7640  -11.3400    0.0000 C   0  0
   17.4420  -11.8100    0.0000 C   0  0
   17.3740  -12.6320    0.0000 C   0  0
   18.0520  -13.1020    0.0000 C   0  0
   17.9850  -13.9240    0.0000 C   0  0
   18.6630  -14.3940    0.0000 C   0  0
   18.5950  -15.2160    0.0000 C   0  0
   19.2730  -15.6860    0.0000 C   0  0
   19.2050  -16.5080    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Source_Id>
HMDB09675

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16339

> <Molecular_Formula>
C43H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.535941

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.6780  -11.6750    0.0000 C   0  0
   17.3930  -11.2620    0.0000 C   0  0  1  0  0  0
   18.1080  -11.6750    0.0000 C   0  0
   15.9640  -11.2620    0.0000 O   0  0
   18.8220  -11.2620    0.0000 O   0  0
   17.3930  -10.4380    0.0000 O   0  0
   15.2500  -11.6750    0.0000 P   0  0
   14.8370  -10.9600    0.0000 O   0  0
   15.6620  -12.3890    0.0000 O   0  0
   14.5350  -12.0880    0.0000 O   0  0
   13.8210  -11.6750    0.0000 C   0  0
   13.1060  -12.0880    0.0000 C   0  0
   12.3920  -11.6750    0.0000 N   0  0
   29.5390  -12.5000    0.0000 C   0  0
   28.8250  -12.9120    0.0000 C   0  0
   28.8250  -13.7380    0.0000 C   0  0
   28.1100  -14.1500    0.0000 C   0  0
   27.3960  -13.7380    0.0000 C   0  0
   26.6810  -14.1500    0.0000 C   0  0
   25.9670  -13.7380    0.0000 C   0  0
   25.9670  -12.9120    0.0000 C   0  0
   25.2520  -12.5000    0.0000 C   0  0
   25.2520  -11.6750    0.0000 C   0  0
   25.9670  -11.2620    0.0000 C   0  0
   25.9670  -10.4380    0.0000 C   0  0
   25.2520  -10.0250    0.0000 C   0  0
   24.5380  -10.4380    0.0000 C   0  0
   24.5380  -11.2620    0.0000 C   0  0
   23.8230  -11.6750    0.0000 C   0  0
   23.1090  -11.2620    0.0000 C   0  0
   22.3940  -11.6750    0.0000 C   0  0
   21.6800  -11.2620    0.0000 C   0  0
   20.9650  -11.6750    0.0000 C   0  0
   20.2510  -11.2620    0.0000 C   0  0
   19.5360  -11.6750    0.0000 C   0  0
   19.5360  -12.5000    0.0000 O   0  0
   16.6780  -10.0250    0.0000 C   0  0
   16.6780   -9.2000    0.0000 C   0  0
   17.3930   -8.7880    0.0000 C   0  0
   18.1080   -9.2000    0.0000 C   0  0
   18.8220   -8.7880    0.0000 C   0  0
   19.5360   -9.2000    0.0000 C   0  0
   20.2510   -8.7880    0.0000 C   0  0
   20.9650   -9.2000    0.0000 C   0  0
   21.6800   -8.7880    0.0000 C   0  0
   22.3940   -9.2000    0.0000 C   0  0
   23.1090   -8.7880    0.0000 C   0  0
   23.8230   -9.2000    0.0000 C   0  0
   24.5380   -8.7880    0.0000 C   0  0
   25.2520   -9.2000    0.0000 C   0  0
   25.9670   -8.7880    0.0000 C   0  0
   26.6810   -9.2000    0.0000 C   0  0
   27.3960   -8.7880    0.0000 C   0  0
   28.1100   -9.2000    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Source_Id>
HMDB09676

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16340

> <Molecular_Formula>
C45H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.567241

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.3950   -6.1700    0.0000 C   0  0
   15.6490   -6.5220    0.0000 C   0  0  1  0  0  0
   14.9710   -6.0520    0.0000 C   0  0
   17.0740   -6.6390    0.0000 O   0  0
   14.2250   -6.4040    0.0000 O   0  0
   15.5820   -7.3440    0.0000 O   0  0
   17.8200   -6.2870    0.0000 P   0  0
   18.1720   -7.0330    0.0000 O   0  0
   17.4670   -5.5410    0.0000 O   0  0
   18.5660   -5.9350    0.0000 O   0  0
   19.2440   -6.4040    0.0000 C   0  0
   19.9900   -6.0520    0.0000 C   0  0
   20.6680   -6.5220    0.0000 N   0  0
   10.5630   -7.3440    0.0000 C   0  0
   11.3090   -6.9920    0.0000 C   0  0
   11.9880   -7.4620    0.0000 C   0  0
   11.9200   -8.2840    0.0000 C   0  0
   11.1740   -8.6360    0.0000 C   0  0
   11.1060   -9.4580    0.0000 C   0  0
   10.3600   -9.8110    0.0000 C   0  0
    9.6820   -9.3410    0.0000 C   0  0
    8.9360   -9.6930    0.0000 C   0  0
    8.2580   -9.2230    0.0000 C   0  0
    8.3260   -8.4010    0.0000 C   0  0
    7.6470   -7.9310    0.0000 C   0  0
    7.7150   -7.1090    0.0000 C   0  0
    8.4610   -6.7570    0.0000 C   0  0
    8.5290   -5.9350    0.0000 C   0  0
    9.2750   -5.5820    0.0000 C   0  0
    9.9530   -6.0520    0.0000 C   0  0
   10.6990   -5.7000    0.0000 C   0  0
   11.3770   -6.1700    0.0000 C   0  0
   12.1230   -5.8170    0.0000 C   0  0
   12.8010   -6.2870    0.0000 C   0  0
   13.5470   -5.9350    0.0000 C   0  0
   13.6150   -5.1120    0.0000 O   0  0
   14.8360   -7.6960    0.0000 C   0  0
   14.7680   -8.5190    0.0000 C   0  0
   15.4460   -8.9880    0.0000 C   0  0
   16.1920   -8.6360    0.0000 C   0  0
   16.8700   -9.1060    0.0000 C   0  0
   17.6160   -8.7540    0.0000 C   0  0
   18.2940   -9.2230    0.0000 C   0  0
   19.0400   -8.8710    0.0000 C   0  0
   19.7180   -9.3410    0.0000 C   0  0
   20.4640   -8.9880    0.0000 C   0  0
   21.1420   -9.4580    0.0000 C   0  0
   21.0750  -10.2810    0.0000 C   0  0
   20.3290  -10.6330    0.0000 C   0  0
   19.6500  -10.1630    0.0000 C   0  0
   18.9040  -10.5160    0.0000 C   0  0
   18.2260  -10.0460    0.0000 C   0  0
   17.4800  -10.3980    0.0000 C   0  0
   16.8020   -9.9280    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Source_Id>
HMDB09677

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16341

> <Molecular_Formula>
C45H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.551591

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.7330   -5.9230    0.0000 C   0  0
   15.9870   -6.2750    0.0000 C   0  0  1  0  0  0
   15.3090   -5.8050    0.0000 C   0  0
   17.4110   -6.3920    0.0000 O   0  0
   14.5630   -6.1580    0.0000 O   0  0
   15.9190   -7.0970    0.0000 O   0  0
   18.1570   -6.0400    0.0000 P   0  0
   18.5090   -6.7860    0.0000 O   0  0
   17.8050   -5.2940    0.0000 O   0  0
   18.9030   -5.6880    0.0000 O   0  0
   19.5810   -6.1580    0.0000 C   0  0
   20.3270   -5.8050    0.0000 C   0  0
   21.0050   -6.2750    0.0000 N   0  0
   10.9010   -7.0970    0.0000 C   0  0
   11.6470   -6.7450    0.0000 C   0  0
   12.3250   -7.2150    0.0000 C   0  0
   12.2570   -8.0370    0.0000 C   0  0
   11.5110   -8.3890    0.0000 C   0  0
   11.4430   -9.2120    0.0000 C   0  0
   10.6970   -9.5640    0.0000 C   0  0
   10.0190   -9.0940    0.0000 C   0  0
    9.2730   -9.4460    0.0000 C   0  0
    8.5950   -8.9770    0.0000 C   0  0
    8.6630   -8.1540    0.0000 C   0  0
    7.9850   -7.6850    0.0000 C   0  0
    8.0530   -6.8620    0.0000 C   0  0
    8.7990   -6.5100    0.0000 C   0  0
    8.8660   -5.6880    0.0000 C   0  0
    9.6120   -5.3350    0.0000 C   0  0
   10.2900   -5.8050    0.0000 C   0  0
   11.0360   -5.4530    0.0000 C   0  0
   11.7150   -5.9230    0.0000 C   0  0
   12.4610   -5.5700    0.0000 C   0  0
   13.1390   -6.0400    0.0000 C   0  0
   13.8850   -5.6880    0.0000 C   0  0
   13.9520   -4.8660    0.0000 O   0  0
   15.1730   -7.4500    0.0000 C   0  0
   15.1050   -8.2720    0.0000 C   0  0
   15.7840   -8.7420    0.0000 C   0  0
   16.5300   -8.3890    0.0000 C   0  0
   17.2080   -8.8590    0.0000 C   0  0
   17.9540   -8.5070    0.0000 C   0  0
   18.6320   -8.9770    0.0000 C   0  0
   19.3780   -8.6240    0.0000 C   0  0
   20.0560   -9.0940    0.0000 C   0  0
   19.9880   -9.9160    0.0000 C   0  0
   19.2420  -10.2690    0.0000 C   0  0
   18.5640   -9.7990    0.0000 C   0  0
   17.8180  -10.1510    0.0000 C   0  0
   17.1400   -9.6810    0.0000 C   0  0
   16.3940  -10.0340    0.0000 C   0  0
   15.7160   -9.5640    0.0000 C   0  0
   14.9700   -9.9160    0.0000 C   0  0
   14.2920   -9.4460    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Source_Id>
HMDB09678

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16342

> <Molecular_Formula>
C45H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.551591

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.4460    1.2890    0.0000 C   0  0
   19.7090    0.9180    0.0000 C   0  0  1  0  0  0
   19.6610    0.0950    0.0000 C   0  0
   21.1360    0.8360    0.0000 O   0  0
   18.9240   -0.2760    0.0000 O   0  0
   19.0200    1.3710    0.0000 O   0  0
   21.8730    1.2070    0.0000 P   0  0
   22.2430    0.4700    0.0000 O   0  0
   21.5020    1.9440    0.0000 O   0  0
   22.6100    1.5770    0.0000 O   0  0
   23.2990    1.1240    0.0000 C   0  0
   24.0360    1.4950    0.0000 C   0  0
   24.7260    1.0420    0.0000 N   0  0
   14.2170   -7.4420    0.0000 C   0  0
   14.9540   -7.0710    0.0000 C   0  0
   15.0010   -6.2470    0.0000 C   0  0
   15.7380   -5.8770    0.0000 C   0  0
   16.4280   -6.3300    0.0000 C   0  0
   17.1650   -5.9590    0.0000 C   0  0
   17.8540   -6.4120    0.0000 C   0  0
   17.8070   -7.2360    0.0000 C   0  0
   18.4960   -7.6890    0.0000 C   0  0
   19.2330   -7.3180    0.0000 C   0  0
   19.2810   -6.4940    0.0000 C   0  0
   20.0180   -6.1240    0.0000 C   0  0
   20.0660   -5.3000    0.0000 C   0  0
   19.3760   -4.8470    0.0000 C   0  0
   18.6390   -5.2180    0.0000 C   0  0
   17.9500   -4.7650    0.0000 C   0  0
   17.9970   -3.9410    0.0000 C   0  0
   17.3080   -3.4880    0.0000 C   0  0
   17.3550   -2.6640    0.0000 C   0  0
   18.0920   -2.2940    0.0000 C   0  0
   18.1400   -1.4700    0.0000 C   0  0
   18.8770   -1.1000    0.0000 C   0  0
   19.5660   -1.5530    0.0000 O   0  0
    9.0340    1.9480    0.0000 C   0  0
    9.7230    1.4950    0.0000 C   0  0
   10.4600    1.8660    0.0000 C   0  0
   11.1500    1.4120    0.0000 C   0  0
   11.8870    1.7830    0.0000 C   0  0
   12.5760    1.3300    0.0000 C   0  0
   13.3130    1.7010    0.0000 C   0  0
   14.0030    1.2480    0.0000 C   0  0
   14.7400    1.6180    0.0000 C   0  0
   15.4290    1.1650    0.0000 C   0  0
   16.1660    1.5360    0.0000 C   0  0
   16.8560    1.0830    0.0000 C   0  0
   17.5930    1.4540    0.0000 C   0  0
   18.2820    1.0010    0.0000 C   0  0
   18.2350    0.1770    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)

> <Source_Id>
HMDB09679

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16343

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   18.9740   -8.1230    0.0000 C   0  0
   18.2280   -7.7710    0.0000 C   0  0  1  0  0  0
   18.1600   -6.9490    0.0000 C   0  0
   19.6520   -7.6540    0.0000 O   0  0
   18.8380   -6.4790    0.0000 O   0  0
   17.5500   -8.2410    0.0000 O   0  0
   20.3980   -8.0060    0.0000 P   0  0
   20.0450   -8.7520    0.0000 O   0  0
   20.7500   -7.2600    0.0000 O   0  0
   21.1440   -8.3580    0.0000 O   0  0
   21.8220   -7.8880    0.0000 C   0  0
   22.5680   -8.2410    0.0000 C   0  0
   23.2460   -7.7710    0.0000 N   0  0
   12.9380   -4.4820    0.0000 C   0  0
   13.6840   -4.8350    0.0000 C   0  0
   14.3620   -4.3650    0.0000 C   0  0
   15.1080   -4.7170    0.0000 C   0  0
   15.1760   -5.5390    0.0000 C   0  0
   15.9220   -5.8920    0.0000 C   0  0
   16.6000   -5.4220    0.0000 C   0  0
   16.5320   -4.6000    0.0000 C   0  0
   15.7860   -4.2470    0.0000 C   0  0
   15.7180   -3.4250    0.0000 C   0  0
   16.3970   -2.9550    0.0000 C   0  0
   16.3290   -2.1330    0.0000 C   0  0
   17.0070   -1.6630    0.0000 C   0  0
   17.7530   -2.0160    0.0000 C   0  0
   18.4310   -1.5460    0.0000 C   0  0
   19.1770   -1.8980    0.0000 C   0  0
   19.2450   -2.7200    0.0000 C   0  0
   19.9910   -3.0730    0.0000 C   0  0
   20.0590   -3.8950    0.0000 C   0  0
   19.3800   -4.3650    0.0000 C   0  0
   19.4480   -5.1870    0.0000 C   0  0
   18.7700   -5.6570    0.0000 C   0  0
   18.0240   -5.3040    0.0000 O   0  0
    8.3940  -10.2380    0.0000 C   0  0
    9.0730   -9.7680    0.0000 C   0  0
    9.8190  -10.1200    0.0000 C   0  0
   10.4970   -9.6500    0.0000 C   0  0
   11.2430  -10.0030    0.0000 C   0  0
   11.9210   -9.5330    0.0000 C   0  0
   11.8530   -8.7110    0.0000 C   0  0
   12.5310   -8.2410    0.0000 C   0  0
   13.2770   -8.5930    0.0000 C   0  0
   13.9550   -8.1230    0.0000 C   0  0
   14.7010   -8.4760    0.0000 C   0  0
   15.3790   -8.0060    0.0000 C   0  0
   16.1250   -8.3580    0.0000 C   0  0
   16.8040   -7.8880    0.0000 C   0  0
   16.7360   -7.0660    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Source_Id>
HMDB09680

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16344

> <Molecular_Formula>
C41H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.468256

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   19.2750  -11.4870    0.0000 C   0  0
   18.5380  -11.1160    0.0000 C   0  0  1  0  0  0
   18.4910  -10.2920    0.0000 C   0  0
   19.9650  -11.0340    0.0000 O   0  0
   19.1800   -9.8390    0.0000 O   0  0
   17.8490  -11.5690    0.0000 O   0  0
   20.7020  -11.4040    0.0000 P   0  0
   21.0720  -10.6670    0.0000 O   0  0
   20.3310  -12.1410    0.0000 O   0  0
   21.4390  -11.7750    0.0000 O   0  0
   22.1280  -11.3220    0.0000 C   0  0
   22.8650  -11.6920    0.0000 C   0  0
   23.5550  -11.2400    0.0000 N   0  0
   23.0320   -2.1800    0.0000 C   0  0
   22.3420   -2.6330    0.0000 C   0  0
   22.3900   -3.4560    0.0000 C   0  0
   21.7000   -3.9090    0.0000 C   0  0
   20.9630   -3.5390    0.0000 C   0  0
   20.2740   -3.9920    0.0000 C   0  0
   19.5370   -3.6210    0.0000 C   0  0
   19.4890   -2.7970    0.0000 C   0  0
   18.7520   -2.4270    0.0000 C   0  0
   18.0630   -2.8800    0.0000 C   0  0
   18.1100   -3.7030    0.0000 C   0  0
   17.4210   -4.1560    0.0000 C   0  0
   17.4680   -4.9800    0.0000 C   0  0
   18.2050   -5.3510    0.0000 C   0  0
   18.8950   -4.8980    0.0000 C   0  0
   19.6320   -5.2680    0.0000 C   0  0
   19.6790   -6.0920    0.0000 C   0  0
   20.4160   -6.4620    0.0000 C   0  0
   20.4640   -7.2860    0.0000 C   0  0
   19.7740   -7.7390    0.0000 C   0  0
   19.8220   -8.5630    0.0000 C   0  0
   19.1330   -9.0160    0.0000 C   0  0
   18.3960   -8.6450    0.0000 O   0  0
    7.1260  -11.7750    0.0000 C   0  0
    7.8630  -12.1460    0.0000 C   0  0
    8.5520  -11.6920    0.0000 C   0  0
    9.2890  -12.0630    0.0000 C   0  0
    9.9790  -11.6100    0.0000 C   0  0
   10.7160  -11.9810    0.0000 C   0  0
   11.4050  -11.5280    0.0000 C   0  0
   12.1420  -11.8980    0.0000 C   0  0
   12.8320  -11.4450    0.0000 C   0  0
   13.5690  -11.8160    0.0000 C   0  0
   14.2580  -11.3630    0.0000 C   0  0
   14.9960  -11.7340    0.0000 C   0  0
   15.6850  -11.2810    0.0000 C   0  0
   16.4220  -11.6510    0.0000 C   0  0
   17.1120  -11.1980    0.0000 C   0  0
   17.0640  -10.3750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 51  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)

> <Source_Id>
HMDB09681

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16345

> <Molecular_Formula>
C42H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   20.6670    1.6810    0.0000 C   0  0
   19.9320    1.3060    0.0000 C   0  0  1  0  0  0
   19.8890    0.4830    0.0000 C   0  0
   21.3590    1.2320    0.0000 O   0  0
   19.1530    0.1080    0.0000 O   0  0
   19.2400    1.7560    0.0000 O   0  0
   22.0940    1.6060    0.0000 P   0  0
   22.4680    0.8710    0.0000 O   0  0
   21.7190    2.3410    0.0000 O   0  0
   22.8290    1.9810    0.0000 O   0  0
   23.5210    1.5310    0.0000 C   0  0
   24.2560    1.9060    0.0000 C   0  0
   24.9480    1.4560    0.0000 N   0  0
   14.4830   -7.0820    0.0000 C   0  0
   15.2180   -6.7080    0.0000 C   0  0
   15.2620   -5.8840    0.0000 C   0  0
   15.9970   -5.5090    0.0000 C   0  0
   16.6890   -5.9580    0.0000 C   0  0
   17.4240   -5.5840    0.0000 C   0  0
   18.1160   -6.0330    0.0000 C   0  0
   18.0720   -6.8570    0.0000 C   0  0
   18.7640   -7.3070    0.0000 C   0  0
   19.4990   -6.9320    0.0000 C   0  0
   19.5430   -6.1080    0.0000 C   0  0
   20.2780   -5.7340    0.0000 C   0  0
   20.3210   -4.9100    0.0000 C   0  0
   19.6290   -4.4610    0.0000 C   0  0
   18.8940   -4.8350    0.0000 C   0  0
   18.2020   -4.3860    0.0000 C   0  0
   18.2450   -3.5620    0.0000 C   0  0
   17.5540   -3.1120    0.0000 C   0  0
   17.5970   -2.2890    0.0000 C   0  0
   18.3320   -1.9140    0.0000 C   0  0
   18.3750   -1.0900    0.0000 C   0  0
   19.1100   -0.7160    0.0000 C   0  0
   19.8020   -1.1650    0.0000 O   0  0
    7.8240    2.3550    0.0000 C   0  0
    8.5160    1.9060    0.0000 C   0  0
    9.2510    2.2800    0.0000 C   0  0
    9.9430    1.8310    0.0000 C   0  0
   10.6780    2.2050    0.0000 C   0  0
   11.3700    1.7560    0.0000 C   0  0
   12.1050    2.1300    0.0000 C   0  0
   12.7970    1.6810    0.0000 C   0  0
   13.5320    2.0560    0.0000 C   0  0
   14.2240    1.6060    0.0000 C   0  0
   14.9590    1.9810    0.0000 C   0  0
   15.6510    1.5310    0.0000 C   0  0
   16.3860    1.9060    0.0000 C   0  0
   17.0780    1.4560    0.0000 C   0  0
   17.8130    1.8310    0.0000 C   0  0
   18.5050    1.3810    0.0000 C   0  0
   18.4620    0.5580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB09682

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16346

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.0380   -7.9080    0.0000 C   0  0
   18.2920   -7.5550    0.0000 C   0  0  1  0  0  0
   18.2240   -6.7330    0.0000 C   0  0
   19.7160   -7.4380    0.0000 O   0  0
   18.9020   -6.2630    0.0000 O   0  0
   17.6130   -8.0250    0.0000 O   0  0
   20.4620   -7.7900    0.0000 P   0  0
   20.8140   -7.0440    0.0000 O   0  0
   20.1090   -8.5360    0.0000 O   0  0
   21.2080   -8.1430    0.0000 O   0  0
   21.8860   -7.6730    0.0000 C   0  0
   22.6320   -8.0250    0.0000 C   0  0
   23.3100   -7.5550    0.0000 N   0  0
   13.0020   -4.2660    0.0000 C   0  0
   13.7480   -4.6190    0.0000 C   0  0
   14.4260   -4.1490    0.0000 C   0  0
   15.1720   -4.5010    0.0000 C   0  0
   15.2400   -5.3240    0.0000 C   0  0
   15.9860   -5.6760    0.0000 C   0  0
   16.6640   -5.2060    0.0000 C   0  0
   16.5960   -4.3840    0.0000 C   0  0
   15.8500   -4.0320    0.0000 C   0  0
   15.7820   -3.2090    0.0000 C   0  0
   16.4610   -2.7400    0.0000 C   0  0
   16.3930   -1.9170    0.0000 C   0  0
   17.0710   -1.4480    0.0000 C   0  0
   17.8170   -1.8000    0.0000 C   0  0
   18.4950   -1.3300    0.0000 C   0  0
   19.2410   -1.6820    0.0000 C   0  0
   19.3090   -2.5050    0.0000 C   0  0
   20.0550   -2.8570    0.0000 C   0  0
   20.1230   -3.6790    0.0000 C   0  0
   19.4440   -4.1490    0.0000 C   0  0
   19.5120   -4.9710    0.0000 C   0  0
   18.8340   -5.4410    0.0000 C   0  0
   18.0880   -5.0890    0.0000 O   0  0
    7.0340  -10.1390    0.0000 C   0  0
    7.7120   -9.6700    0.0000 C   0  0
    8.4580  -10.0220    0.0000 C   0  0
    9.1370   -9.5520    0.0000 C   0  0
    9.8830   -9.9040    0.0000 C   0  0
   10.5610   -9.4350    0.0000 C   0  0
   10.4930   -8.6120    0.0000 C   0  0
   11.1710   -8.1430    0.0000 C   0  0
   11.9170   -8.4950    0.0000 C   0  0
   12.5950   -8.0250    0.0000 C   0  0
   13.3410   -8.3780    0.0000 C   0  0
   14.0190   -7.9080    0.0000 C   0  0
   14.7650   -8.2600    0.0000 C   0  0
   15.4430   -7.7900    0.0000 C   0  0
   16.1890   -8.1430    0.0000 C   0  0
   16.8680   -7.6730    0.0000 C   0  0
   16.8000   -6.8510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Source_Id>
HMDB09683

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16347

> <Molecular_Formula>
C43H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   20.8790    2.0720    0.0000 C   0  0
   20.1460    1.6950    0.0000 C   0  0  1  0  0  0
   20.1060    0.8710    0.0000 C   0  0
   21.5730    1.6260    0.0000 O   0  0
   19.3720    0.4930    0.0000 O   0  0
   19.4520    2.1410    0.0000 O   0  0
   22.3060    2.0040    0.0000 P   0  0
   22.6840    1.2700    0.0000 O   0  0
   21.9290    2.7370    0.0000 O   0  0
   23.0400    2.3810    0.0000 O   0  0
   23.7340    1.9350    0.0000 C   0  0
   24.4670    2.3130    0.0000 C   0  0
   25.1610    1.8660    0.0000 N   0  0
   14.7340   -6.7180    0.0000 C   0  0
   15.4670   -6.3400    0.0000 C   0  0
   15.5070   -5.5160    0.0000 C   0  0
   16.2400   -5.1380    0.0000 C   0  0
   16.9340   -5.5840    0.0000 C   0  0
   17.6680   -5.2070    0.0000 C   0  0
   18.3610   -5.6530    0.0000 C   0  0
   18.3220   -6.4770    0.0000 C   0  0
   19.0160   -6.9240    0.0000 C   0  0
   19.7490   -6.5460    0.0000 C   0  0
   19.7890   -5.7220    0.0000 C   0  0
   20.5220   -5.3440    0.0000 C   0  0
   20.5620   -4.5200    0.0000 C   0  0
   19.8680   -4.0740    0.0000 C   0  0
   19.1340   -4.4510    0.0000 C   0  0
   18.4410   -4.0050    0.0000 C   0  0
   18.4800   -3.1810    0.0000 C   0  0
   17.7860   -2.7350    0.0000 C   0  0
   17.8260   -1.9110    0.0000 C   0  0
   18.5600   -1.5330    0.0000 C   0  0
   18.5990   -0.7090    0.0000 C   0  0
   19.3330   -0.3310    0.0000 C   0  0
   20.0270   -0.7780    0.0000 O   0  0
    6.6060    2.7590    0.0000 C   0  0
    7.3000    2.3130    0.0000 C   0  0
    8.0330    2.6900    0.0000 C   0  0
    8.7270    2.2440    0.0000 C   0  0
    9.4610    2.6220    0.0000 C   0  0
   10.1540    2.1750    0.0000 C   0  0
   10.8880    2.5530    0.0000 C   0  0
   11.5820    2.1070    0.0000 C   0  0
   12.3150    2.4840    0.0000 C   0  0
   13.0090    2.0380    0.0000 C   0  0
   13.7420    2.4160    0.0000 C   0  0
   14.4360    1.9690    0.0000 C   0  0
   15.1700    2.3470    0.0000 C   0  0
   15.8640    1.9010    0.0000 C   0  0
   16.5970    2.2780    0.0000 C   0  0
   17.2910    1.8320    0.0000 C   0  0
   18.0240    2.2100    0.0000 C   0  0
   18.7180    1.7630    0.0000 C   0  0
   18.6790    0.9390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB09684

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16348

> <Molecular_Formula>
C45H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.2790   -8.3600    0.0000 C   0  0
   18.5360   -8.0000    0.0000 C   0  0  1  0  0  0
   18.4770   -7.1770    0.0000 C   0  0
   19.9620   -7.8970    0.0000 O   0  0
   19.1600   -6.7140    0.0000 O   0  0
   17.8530   -8.4620    0.0000 O   0  0
   20.7040   -8.2570    0.0000 P   0  0
   21.0640   -7.5140    0.0000 O   0  0
   20.3440   -8.9990    0.0000 O   0  0
   21.4460   -8.6170    0.0000 O   0  0
   22.1290   -8.1540    0.0000 C   0  0
   22.8710   -8.5140    0.0000 C   0  0
   23.5540   -8.0510    0.0000 N   0  0
   13.2810   -4.6570    0.0000 C   0  0
   14.0230   -5.0170    0.0000 C   0  0
   14.7060   -4.5540    0.0000 C   0  0
   15.4480   -4.9140    0.0000 C   0  0
   15.5080   -5.7370    0.0000 C   0  0
   16.2500   -6.0970    0.0000 C   0  0
   16.9330   -5.6340    0.0000 C   0  0
   16.8740   -4.8110    0.0000 C   0  0
   16.1310   -4.4510    0.0000 C   0  0
   16.0720   -3.6280    0.0000 C   0  0
   16.7550   -3.1650    0.0000 C   0  0
   16.6950   -2.3420    0.0000 C   0  0
   17.3780   -1.8800    0.0000 C   0  0
   18.1210   -2.2400    0.0000 C   0  0
   18.8040   -1.7770    0.0000 C   0  0
   19.5460   -2.1370    0.0000 C   0  0
   19.6050   -2.9600    0.0000 C   0  0
   20.3480   -3.3200    0.0000 C   0  0
   20.4070   -4.1420    0.0000 C   0  0
   19.7240   -4.6050    0.0000 C   0  0
   19.7830   -5.4280    0.0000 C   0  0
   19.1000   -5.8910    0.0000 C   0  0
   18.3580   -5.5310    0.0000 O   0  0
    5.8280  -10.5710    0.0000 C   0  0
    6.5110  -10.1080    0.0000 C   0  0
    7.2530  -10.4680    0.0000 C   0  0
    7.9360  -10.0050    0.0000 C   0  0
    8.6780  -10.3650    0.0000 C   0  0
    9.3610   -9.9020    0.0000 C   0  0
    9.3020   -9.0800    0.0000 C   0  0
    9.9850   -8.6170    0.0000 C   0  0
   10.7270   -8.9770    0.0000 C   0  0
   11.4100   -8.5140    0.0000 C   0  0
   12.1520   -8.8740    0.0000 C   0  0
   12.8350   -8.4110    0.0000 C   0  0
   13.5780   -8.7710    0.0000 C   0  0
   14.2610   -8.3080    0.0000 C   0  0
   15.0030   -8.6680    0.0000 C   0  0
   15.6860   -8.2050    0.0000 C   0  0
   16.4280   -8.5650    0.0000 C   0  0
   17.1110   -8.1020    0.0000 C   0  0
   17.0520   -7.2800    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Source_Id>
HMDB09685

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16349

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.0460   -7.6560    0.0000 C   0  0
   18.3000   -7.3040    0.0000 C   0  0  1  0  0  0
   18.2320   -6.4820    0.0000 C   0  0
   19.7240   -7.1870    0.0000 O   0  0
   18.9100   -6.0120    0.0000 O   0  0
   17.6220   -7.7740    0.0000 O   0  0
   20.4700   -7.5390    0.0000 P   0  0
   20.8220   -6.7930    0.0000 O   0  0
   20.1180   -8.2850    0.0000 O   0  0
   21.2160   -7.8910    0.0000 O   0  0
   21.8940   -7.4220    0.0000 C   0  0
   22.6400   -7.7740    0.0000 C   0  0
   23.3180   -7.3040    0.0000 N   0  0
   13.0100   -4.0150    0.0000 C   0  0
   13.7560   -4.3680    0.0000 C   0  0
   14.4340   -3.8980    0.0000 C   0  0
   15.1800   -4.2500    0.0000 C   0  0
   15.2480   -5.0720    0.0000 C   0  0
   15.9940   -5.4250    0.0000 C   0  0
   16.6720   -4.9550    0.0000 C   0  0
   16.6040   -4.1330    0.0000 C   0  0
   15.8590   -3.7800    0.0000 C   0  0
   15.7910   -2.9580    0.0000 C   0  0
   16.4690   -2.4880    0.0000 C   0  0
   16.4010   -1.6660    0.0000 C   0  0
   17.0790   -1.1960    0.0000 C   0  0
   17.8250   -1.5490    0.0000 C   0  0
   18.5030   -1.0790    0.0000 C   0  0
   19.2490   -1.4310    0.0000 C   0  0
   19.3170   -2.2530    0.0000 C   0  0
   20.0630   -2.6060    0.0000 C   0  0
   20.1310   -3.4280    0.0000 C   0  0
   19.4530   -3.8980    0.0000 C   0  0
   19.5210   -4.7200    0.0000 C   0  0
   18.8420   -5.1900    0.0000 C   0  0
   18.0960   -4.8370    0.0000 O   0  0
    5.6190  -10.0060    0.0000 C   0  0
    6.2970   -9.5360    0.0000 C   0  0
    7.0430   -9.8880    0.0000 C   0  0
    7.7210   -9.4180    0.0000 C   0  0
    8.4670   -9.7710    0.0000 C   0  0
    9.1450   -9.3010    0.0000 C   0  0
    9.8910   -9.6530    0.0000 C   0  0
   10.5690   -9.1830    0.0000 C   0  0
   10.5010   -8.3610    0.0000 C   0  0
   11.1790   -7.8910    0.0000 C   0  0
   11.9250   -8.2440    0.0000 C   0  0
   12.6040   -7.7740    0.0000 C   0  0
   13.3490   -8.1260    0.0000 C   0  0
   14.0280   -7.6560    0.0000 C   0  0
   14.7740   -8.0090    0.0000 C   0  0
   15.4520   -7.5390    0.0000 C   0  0
   16.1980   -7.8910    0.0000 C   0  0
   16.8760   -7.4220    0.0000 C   0  0
   16.8080   -6.5990    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Source_Id>
HMDB09686

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16350

> <Molecular_Formula>
C45H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.5820   -7.7710    0.0000 C   0  0
   17.8360   -7.4190    0.0000 C   0  0  1  0  0  0
   17.7680   -6.5970    0.0000 C   0  0
   19.2600   -7.3010    0.0000 O   0  0
   18.4460   -6.1270    0.0000 O   0  0
   17.1580   -7.8890    0.0000 O   0  0
   20.0060   -7.6540    0.0000 P   0  0
   20.3580   -6.9080    0.0000 O   0  0
   19.6540   -8.4000    0.0000 O   0  0
   20.7520   -8.0060    0.0000 O   0  0
   21.4300   -7.5360    0.0000 C   0  0
   22.1760   -7.8890    0.0000 C   0  0
   22.8540   -7.4190    0.0000 N   0  0
   12.5460   -4.1300    0.0000 C   0  0
   13.2920   -4.4820    0.0000 C   0  0
   13.9700   -4.0130    0.0000 C   0  0
   14.7160   -4.3650    0.0000 C   0  0
   14.7840   -5.1870    0.0000 C   0  0
   15.5300   -5.5400    0.0000 C   0  0
   16.2080   -5.0700    0.0000 C   0  0
   16.1400   -4.2480    0.0000 C   0  0
   15.3940   -3.8950    0.0000 C   0  0
   15.3270   -3.0730    0.0000 C   0  0
   16.0050   -2.6030    0.0000 C   0  0
   15.9370   -1.7810    0.0000 C   0  0
   16.6150   -1.3110    0.0000 C   0  0
   17.3610   -1.6630    0.0000 C   0  0
   18.0390   -1.1940    0.0000 C   0  0
   18.7850   -1.5460    0.0000 C   0  0
   18.8530   -2.3680    0.0000 C   0  0
   19.5990   -2.7200    0.0000 C   0  0
   19.6670   -3.5430    0.0000 C   0  0
   18.9890   -4.0130    0.0000 C   0  0
   19.0560   -4.8350    0.0000 C   0  0
   18.3780   -5.3050    0.0000 C   0  0
   17.6320   -4.9520    0.0000 O   0  0
   13.0890  -10.7080    0.0000 C   0  0
   12.3430  -10.3550    0.0000 C   0  0
   11.6650  -10.8250    0.0000 C   0  0
   10.9190  -10.4730    0.0000 C   0  0
   10.2410  -10.9430    0.0000 C   0  0
    9.4950  -10.5900    0.0000 C   0  0
    9.4270   -9.7680    0.0000 C   0  0
   10.1050   -9.2980    0.0000 C   0  0
   10.0370   -8.4760    0.0000 C   0  0
   10.7150   -8.0060    0.0000 C   0  0
   11.4610   -8.3580    0.0000 C   0  0
   12.1390   -7.8890    0.0000 C   0  0
   12.8850   -8.2410    0.0000 C   0  0
   13.5640   -7.7710    0.0000 C   0  0
   14.3100   -8.1240    0.0000 C   0  0
   14.9880   -7.6540    0.0000 C   0  0
   15.7340   -8.0060    0.0000 C   0  0
   16.4120   -7.5360    0.0000 C   0  0
   16.3440   -6.7140    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09687

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16351

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.7980   -1.3970    0.0000 C   0  0
   17.0470   -1.7400    0.0000 C   0  0  1  0  0  0
   16.9680   -2.5610    0.0000 C   0  0
   18.4700   -1.8760    0.0000 O   0  0
   16.2180   -2.9030    0.0000 O   0  0
   16.3760   -1.2600    0.0000 O   0  0
   19.2200   -1.5340    0.0000 P   0  0
   19.5630   -2.2850    0.0000 O   0  0
   18.8780   -0.7840    0.0000 O   0  0
   19.9710   -1.1920    0.0000 O   0  0
   20.6430   -1.6710    0.0000 C   0  0
   21.3940   -1.3290    0.0000 C   0  0
   22.0650   -1.8080    0.0000 N   0  0
   21.6700   -5.9140    0.0000 C   0  0
   20.9980   -5.4350    0.0000 C   0  0
   20.2480   -5.7770    0.0000 C   0  0
   19.5760   -5.2980    0.0000 C   0  0
   19.6550   -4.4770    0.0000 C   0  0
   18.9830   -3.9980    0.0000 C   0  0
   18.2330   -4.3400    0.0000 C   0  0
   18.1540   -5.1610    0.0000 C   0  0
   18.8250   -5.6400    0.0000 C   0  0
   18.7460   -6.4610    0.0000 C   0  0
   17.9960   -6.8040    0.0000 C   0  0
   17.9170   -7.6250    0.0000 C   0  0
   17.1660   -7.9670    0.0000 C   0  0
   16.4940   -7.4880    0.0000 C   0  0
   15.7440   -7.8300    0.0000 C   0  0
   15.0720   -7.3510    0.0000 C   0  0
   15.1510   -6.5300    0.0000 C   0  0
   14.4790   -6.0510    0.0000 C   0  0
   14.5580   -5.2300    0.0000 C   0  0
   15.3090   -4.8870    0.0000 C   0  0
   15.3880   -4.0660    0.0000 C   0  0
   16.1390   -3.7240    0.0000 C   0  0
   16.8100   -4.2030    0.0000 O   0  0
   14.1240   -2.2870    0.0000 C   0  0
   13.3730   -2.6290    0.0000 C   0  0
   13.2940   -3.4500    0.0000 C   0  0
   12.5430   -3.7920    0.0000 C   0  0
   12.4640   -4.6140    0.0000 C   0  0
   11.7140   -4.9560    0.0000 C   0  0
   11.0420   -4.4770    0.0000 C   0  0
   11.1210   -3.6560    0.0000 C   0  0
   10.4490   -3.1770    0.0000 C   0  0
   10.5280   -2.3550    0.0000 C   0  0
   11.2790   -2.0130    0.0000 C   0  0
   11.3580   -1.1920    0.0000 C   0  0
   12.1090   -0.8500    0.0000 C   0  0
   12.7800   -1.3290    0.0000 C   0  0
   13.5310   -0.9870    0.0000 C   0  0
   14.2030   -1.4660    0.0000 C   0  0
   14.9530   -1.1240    0.0000 C   0  0
   15.6250   -1.6030    0.0000 C   0  0
   15.5460   -2.4240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09688

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16352

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.5820   -7.6760    0.0000 C   0  0
   17.8360   -7.3240    0.0000 C   0  0  1  0  0  0
   17.7680   -6.5020    0.0000 C   0  0
   19.2600   -7.2070    0.0000 O   0  0
   18.4460   -6.0320    0.0000 O   0  0
   17.1580   -7.7940    0.0000 O   0  0
   20.0060   -7.5590    0.0000 P   0  0
   20.3580   -6.8130    0.0000 O   0  0
   19.6540   -8.3050    0.0000 O   0  0
   20.7520   -7.9110    0.0000 O   0  0
   21.4300   -7.4420    0.0000 C   0  0
   22.1760   -7.7940    0.0000 C   0  0
   22.8540   -7.3240    0.0000 N   0  0
   12.5460   -4.0350    0.0000 C   0  0
   13.2920   -4.3880    0.0000 C   0  0
   13.9700   -3.9180    0.0000 C   0  0
   14.7160   -4.2700    0.0000 C   0  0
   14.7840   -5.0920    0.0000 C   0  0
   15.5300   -5.4450    0.0000 C   0  0
   16.2080   -4.9750    0.0000 C   0  0
   16.1400   -4.1530    0.0000 C   0  0
   15.3940   -3.8000    0.0000 C   0  0
   15.3270   -2.9780    0.0000 C   0  0
   16.0050   -2.5080    0.0000 C   0  0
   15.9370   -1.6860    0.0000 C   0  0
   16.6150   -1.2160    0.0000 C   0  0
   17.3610   -1.5690    0.0000 C   0  0
   18.0390   -1.0990    0.0000 C   0  0
   18.7850   -1.4510    0.0000 C   0  0
   18.8530   -2.2730    0.0000 C   0  0
   19.5990   -2.6260    0.0000 C   0  0
   19.6670   -3.4480    0.0000 C   0  0
   18.9890   -3.9180    0.0000 C   0  0
   19.0560   -4.7400    0.0000 C   0  0
   18.3780   -5.2100    0.0000 C   0  0
   17.6320   -4.8580    0.0000 O   0  0
   12.4780  -11.9050    0.0000 C   0  0
   11.7320  -11.5530    0.0000 C   0  0
   11.0540  -12.0220    0.0000 C   0  0
   10.3080  -11.6700    0.0000 C   0  0
   10.2410  -10.8480    0.0000 C   0  0
    9.4950  -10.4960    0.0000 C   0  0
    9.4270   -9.6730    0.0000 C   0  0
   10.1050   -9.2040    0.0000 C   0  0
   10.0370   -8.3810    0.0000 C   0  0
   10.7150   -7.9110    0.0000 C   0  0
   11.4610   -8.2640    0.0000 C   0  0
   12.1390   -7.7940    0.0000 C   0  0
   12.8850   -8.1460    0.0000 C   0  0
   13.5640   -7.6760    0.0000 C   0  0
   14.3100   -8.0290    0.0000 C   0  0
   14.9880   -7.5590    0.0000 C   0  0
   15.7340   -7.9110    0.0000 C   0  0
   16.4120   -7.4420    0.0000 C   0  0
   16.3440   -6.6190    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09689

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16353

> <Molecular_Formula>
C45H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.499556

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.7980   -1.2880    0.0000 C   0  0
   17.0470   -1.6300    0.0000 C   0  0  1  0  0  0
   16.9680   -2.4510    0.0000 C   0  0
   18.4700   -1.7670    0.0000 O   0  0
   16.2180   -2.7930    0.0000 O   0  0
   16.3760   -1.1510    0.0000 O   0  0
   19.2200   -1.4250    0.0000 P   0  0
   19.5630   -2.1750    0.0000 O   0  0
   18.8780   -0.6740    0.0000 O   0  0
   19.9710   -1.0830    0.0000 O   0  0
   20.6430   -1.5620    0.0000 C   0  0
   21.3940   -1.2190    0.0000 C   0  0
   22.0650   -1.6980    0.0000 N   0  0
   21.6700   -5.8040    0.0000 C   0  0
   20.9980   -5.3260    0.0000 C   0  0
   20.2480   -5.6680    0.0000 C   0  0
   19.5760   -5.1890    0.0000 C   0  0
   19.6550   -4.3670    0.0000 C   0  0
   18.9830   -3.8880    0.0000 C   0  0
   18.2330   -4.2300    0.0000 C   0  0
   18.1540   -5.0520    0.0000 C   0  0
   18.8250   -5.5310    0.0000 C   0  0
   18.7460   -6.3520    0.0000 C   0  0
   17.9960   -6.6940    0.0000 C   0  0
   17.9170   -7.5150    0.0000 C   0  0
   17.1660   -7.8580    0.0000 C   0  0
   16.4940   -7.3780    0.0000 C   0  0
   15.7440   -7.7210    0.0000 C   0  0
   15.0720   -7.2420    0.0000 C   0  0
   15.1510   -6.4200    0.0000 C   0  0
   14.4790   -5.9410    0.0000 C   0  0
   14.5580   -5.1200    0.0000 C   0  0
   15.3090   -4.7780    0.0000 C   0  0
   15.3880   -3.9570    0.0000 C   0  0
   16.1390   -3.6150    0.0000 C   0  0
   16.8100   -4.0940    0.0000 O   0  0
   14.7160   -3.4780    0.0000 C   0  0
   13.9660   -3.8200    0.0000 C   0  0
   13.8860   -4.6410    0.0000 C   0  0
   13.1360   -4.9830    0.0000 C   0  0
   12.4640   -4.5040    0.0000 C   0  0
   11.7140   -4.8460    0.0000 C   0  0
   11.0420   -4.3670    0.0000 C   0  0
   11.1210   -3.5460    0.0000 C   0  0
   10.4490   -3.0670    0.0000 C   0  0
   10.5280   -2.2460    0.0000 C   0  0
   11.2790   -1.9040    0.0000 C   0  0
   11.3580   -1.0830    0.0000 C   0  0
   12.1090   -0.7400    0.0000 C   0  0
   12.7800   -1.2190    0.0000 C   0  0
   13.5310   -0.8770    0.0000 C   0  0
   14.2030   -1.3560    0.0000 C   0  0
   14.9530   -1.0140    0.0000 C   0  0
   15.6250   -1.4930    0.0000 C   0  0
   15.5460   -2.3140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09690

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16354

> <Molecular_Formula>
C45H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.483906

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   21.0830    2.4630    0.0000 C   0  0
   20.3510    2.0820    0.0000 C   0  0  1  0  0  0
   20.3140    1.2580    0.0000 C   0  0
   21.7790    2.0190    0.0000 O   0  0
   19.5820    0.8780    0.0000 O   0  0
   19.6560    2.5260    0.0000 O   0  0
   22.5110    2.3990    0.0000 P   0  0
   22.8910    1.6670    0.0000 O   0  0
   22.1300    3.1310    0.0000 O   0  0
   23.2430    2.7800    0.0000 O   0  0
   23.9380    2.3360    0.0000 C   0  0
   24.6700    2.7160    0.0000 C   0  0
   25.3660    2.2720    0.0000 N   0  0
   14.9700   -6.3500    0.0000 C   0  0
   15.7020   -5.9700    0.0000 C   0  0
   15.7390   -5.1450    0.0000 C   0  0
   16.4710   -4.7650    0.0000 C   0  0
   17.1670   -5.2090    0.0000 C   0  0
   17.8990   -4.8280    0.0000 C   0  0
   18.5940   -5.2720    0.0000 C   0  0
   18.5580   -6.0960    0.0000 C   0  0
   19.2530   -6.5400    0.0000 C   0  0
   19.9850   -6.1600    0.0000 C   0  0
   20.0220   -5.3360    0.0000 C   0  0
   20.7540   -4.9550    0.0000 C   0  0
   20.7900   -4.1310    0.0000 C   0  0
   20.0950   -3.6870    0.0000 C   0  0
   19.3630   -4.0680    0.0000 C   0  0
   18.6670   -3.6240    0.0000 C   0  0
   18.7040   -2.8000    0.0000 C   0  0
   18.0080   -2.3560    0.0000 C   0  0
   18.0450   -1.5320    0.0000 C   0  0
   18.7770   -1.1510    0.0000 C   0  0
   18.8140   -0.3270    0.0000 C   0  0
   19.5460    0.0530    0.0000 C   0  0
   20.2410   -0.3900    0.0000 O   0  0
    5.3800    3.1600    0.0000 C   0  0
    6.0760    2.7160    0.0000 C   0  0
    6.8080    3.0970    0.0000 C   0  0
    7.5030    2.6530    0.0000 C   0  0
    8.2350    3.0330    0.0000 C   0  0
    8.9310    2.5890    0.0000 C   0  0
    9.6630    2.9700    0.0000 C   0  0
   10.3580    2.5260    0.0000 C   0  0
   11.0900    2.9060    0.0000 C   0  0
   11.7860    2.4630    0.0000 C   0  0
   12.5180    2.8430    0.0000 C   0  0
   13.2130    2.3990    0.0000 C   0  0
   13.9460    2.7800    0.0000 C   0  0
   14.6410    2.3360    0.0000 C   0  0
   15.3730    2.7160    0.0000 C   0  0
   16.0680    2.2720    0.0000 C   0  0
   16.8010    2.6530    0.0000 C   0  0
   17.4960    2.2090    0.0000 C   0  0
   18.2280    2.5890    0.0000 C   0  0
   18.9240    2.1460    0.0000 C   0  0
   18.8870    1.3210    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)

> <Source_Id>
HMDB09691

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16355

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.2780   -8.1000    0.0000 C   0  0
   18.5360   -7.7400    0.0000 C   0  0  1  0  0  0
   18.4770   -6.9170    0.0000 C   0  0
   19.9610   -7.6370    0.0000 O   0  0
   19.1600   -6.4540    0.0000 O   0  0
   17.8530   -8.2030    0.0000 O   0  0
   20.7040   -7.9970    0.0000 P   0  0
   21.0640   -7.2550    0.0000 O   0  0
   20.3440   -8.7400    0.0000 O   0  0
   21.4460   -8.3570    0.0000 O   0  0
   22.1290   -7.8940    0.0000 C   0  0
   22.8710   -8.2540    0.0000 C   0  0
   23.5540   -7.7920    0.0000 N   0  0
   13.2800   -4.3970    0.0000 C   0  0
   14.0230   -4.7570    0.0000 C   0  0
   14.7060   -4.2940    0.0000 C   0  0
   15.4480   -4.6540    0.0000 C   0  0
   15.5070   -5.4770    0.0000 C   0  0
   16.2500   -5.8370    0.0000 C   0  0
   16.9330   -5.3740    0.0000 C   0  0
   16.8730   -4.5520    0.0000 C   0  0
   16.1310   -4.1920    0.0000 C   0  0
   16.0720   -3.3690    0.0000 C   0  0
   16.7540   -2.9060    0.0000 C   0  0
   16.6950   -2.0830    0.0000 C   0  0
   17.3780   -1.6200    0.0000 C   0  0
   18.1200   -1.9800    0.0000 C   0  0
   18.8030   -1.5170    0.0000 C   0  0
   19.5460   -1.8770    0.0000 C   0  0
   19.6050   -2.7000    0.0000 C   0  0
   20.3470   -3.0600    0.0000 C   0  0
   20.4070   -3.8830    0.0000 C   0  0
   19.7240   -4.3460    0.0000 C   0  0
   19.7830   -5.1690    0.0000 C   0  0
   19.1000   -5.6320    0.0000 C   0  0
   18.3580   -5.2720    0.0000 O   0  0
    4.4020  -10.4140    0.0000 C   0  0
    5.0850   -9.9520    0.0000 C   0  0
    5.8280  -10.3120    0.0000 C   0  0
    6.5110   -9.8490    0.0000 C   0  0
    7.2530  -10.2090    0.0000 C   0  0
    7.9360   -9.7460    0.0000 C   0  0
    8.6780  -10.1060    0.0000 C   0  0
    9.3610   -9.6430    0.0000 C   0  0
    9.3020   -8.8200    0.0000 C   0  0
    9.9850   -8.3570    0.0000 C   0  0
   10.7270   -8.7170    0.0000 C   0  0
   11.4100   -8.2540    0.0000 C   0  0
   12.1520   -8.6140    0.0000 C   0  0
   12.8350   -8.1520    0.0000 C   0  0
   13.5770   -8.5120    0.0000 C   0  0
   14.2600   -8.0490    0.0000 C   0  0
   15.0030   -8.4090    0.0000 C   0  0
   15.6860   -7.9460    0.0000 C   0  0
   16.4280   -8.3060    0.0000 C   0  0
   17.1110   -7.8430    0.0000 C   0  0
   17.0510   -7.0200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Source_Id>
HMDB09692

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16356

> <Molecular_Formula>
C47H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.8300   -8.2110    0.0000 C   0  0
   18.0880   -7.8510    0.0000 C   0  0  1  0  0  0
   18.0280   -7.0280    0.0000 C   0  0
   19.5130   -7.7480    0.0000 O   0  0
   18.7120   -6.5650    0.0000 O   0  0
   17.4050   -8.3140    0.0000 O   0  0
   20.2560   -8.1080    0.0000 P   0  0
   20.6160   -7.3660    0.0000 O   0  0
   19.8960   -8.8500    0.0000 O   0  0
   20.9980   -8.4680    0.0000 O   0  0
   21.6810   -8.0050    0.0000 C   0  0
   22.4230   -8.3650    0.0000 C   0  0
   23.1060   -7.9020    0.0000 N   0  0
   12.8320   -4.5080    0.0000 C   0  0
   13.5750   -4.8680    0.0000 C   0  0
   14.2580   -4.4050    0.0000 C   0  0
   15.0000   -4.7650    0.0000 C   0  0
   15.0590   -5.5880    0.0000 C   0  0
   15.8020   -5.9480    0.0000 C   0  0
   16.4840   -5.4850    0.0000 C   0  0
   16.4250   -4.6620    0.0000 C   0  0
   15.6830   -4.3020    0.0000 C   0  0
   15.6240   -3.4800    0.0000 C   0  0
   16.3060   -3.0170    0.0000 C   0  0
   16.2470   -2.1940    0.0000 C   0  0
   16.9300   -1.7310    0.0000 C   0  0
   17.6720   -2.0910    0.0000 C   0  0
   18.3550   -1.6280    0.0000 C   0  0
   19.0980   -1.9880    0.0000 C   0  0
   19.1570   -2.8110    0.0000 C   0  0
   19.8990   -3.1710    0.0000 C   0  0
   19.9580   -3.9940    0.0000 C   0  0
   19.2760   -4.4570    0.0000 C   0  0
   19.3350   -5.2800    0.0000 C   0  0
   18.6520   -5.7420    0.0000 C   0  0
   17.9100   -5.3820    0.0000 O   0  0
   11.8820  -11.1940    0.0000 C   0  0
   11.1400  -10.8340    0.0000 C   0  0
   10.4570  -11.2970    0.0000 C   0  0
    9.7150  -10.9370    0.0000 C   0  0
    9.0320  -11.4000    0.0000 C   0  0
    8.2890  -11.0400    0.0000 C   0  0
    8.2300  -10.2170    0.0000 C   0  0
    8.9130   -9.7540    0.0000 C   0  0
    8.8540   -8.9310    0.0000 C   0  0
    9.5360   -8.4680    0.0000 C   0  0
   10.2790   -8.8280    0.0000 C   0  0
   10.9620   -8.3650    0.0000 C   0  0
   11.7040   -8.7250    0.0000 C   0  0
   12.3870   -8.2620    0.0000 C   0  0
   13.1290   -8.6220    0.0000 C   0  0
   13.8120   -8.1590    0.0000 C   0  0
   14.5540   -8.5200    0.0000 C   0  0
   15.2380   -8.0570    0.0000 C   0  0
   15.9800   -8.4170    0.0000 C   0  0
   16.6630   -7.9540    0.0000 C   0  0
   16.6030   -7.1310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09693

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16357

> <Molecular_Formula>
C47H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.9260   -6.1670    0.0000 C   0  0
   16.1690   -5.8400    0.0000 C   0  0  1  0  0  0
   16.0740   -5.0200    0.0000 C   0  0
   17.5890   -5.6760    0.0000 O   0  0
   16.7370   -4.5280    0.0000 O   0  0
   15.5070   -6.3310    0.0000 O   0  0
   18.3460   -6.0030    0.0000 P   0  0
   18.6740   -5.2460    0.0000 O   0  0
   18.0180   -6.7600    0.0000 O   0  0
   19.1030   -6.3310    0.0000 O   0  0
   19.7650   -5.8400    0.0000 C   0  0
   20.5220   -6.1670    0.0000 C   0  0
   21.1850   -5.6760    0.0000 N   0  0
   10.7750   -2.7250    0.0000 C   0  0
   11.5320   -3.0530    0.0000 C   0  0
   12.1940   -2.5610    0.0000 C   0  0
   12.9520   -2.8890    0.0000 C   0  0
   13.0460   -3.7090    0.0000 C   0  0
   13.8030   -4.0360    0.0000 C   0  0
   14.4660   -3.5450    0.0000 C   0  0
   14.3710   -2.7250    0.0000 C   0  0
   13.6140   -2.3970    0.0000 C   0  0
   13.5190   -1.5780    0.0000 C   0  0
   14.1820   -1.0860    0.0000 C   0  0
   14.0870   -0.2660    0.0000 C   0  0
   14.7500    0.2250    0.0000 C   0  0
   15.5070   -0.1030    0.0000 C   0  0
   16.1690    0.3890    0.0000 C   0  0
   16.9260    0.0610    0.0000 C   0  0
   17.0210   -0.7580    0.0000 C   0  0
   17.7780   -1.0860    0.0000 C   0  0
   17.8720   -1.9060    0.0000 C   0  0
   17.2100   -2.3970    0.0000 C   0  0
   17.3050   -3.2170    0.0000 C   0  0
   16.6420   -3.7090    0.0000 C   0  0
   15.8850   -3.3810    0.0000 O   0  0
   16.3580  -13.7070    0.0000 C   0  0
   15.6010  -13.3790    0.0000 C   0  0
   15.5070  -12.5600    0.0000 C   0  0
   14.7500  -12.2320    0.0000 C   0  0
   14.6550  -11.4120    0.0000 C   0  0
   13.8980  -11.0850    0.0000 C   0  0
   13.8030  -10.2650    0.0000 C   0  0
   13.0460   -9.9370    0.0000 C   0  0
   12.3840  -10.4290    0.0000 C   0  0
   11.6270  -10.1010    0.0000 C   0  0
   11.5320   -9.2820    0.0000 C   0  0
   10.7750   -8.9540    0.0000 C   0  0
   10.6800   -8.1340    0.0000 C   0  0
   11.3430   -7.6420    0.0000 C   0  0
   11.2480   -6.8230    0.0000 C   0  0
   11.9110   -6.3310    0.0000 C   0  0
   12.6680   -6.6590    0.0000 C   0  0
   13.3300   -6.1670    0.0000 C   0  0
   14.0870   -6.4950    0.0000 C   0  0
   14.7500   -6.0030    0.0000 C   0  0
   14.6550   -5.1840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09694

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16358

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.0660   -1.0650    0.0000 C   0  0
   17.3200   -1.4170    0.0000 C   0  0  1  0  0  0
   17.2520   -2.2400    0.0000 C   0  0
   18.7440   -1.5350    0.0000 O   0  0
   16.5060   -2.5920    0.0000 O   0  0
   16.6420   -0.9480    0.0000 O   0  0
   19.4900   -1.1820    0.0000 P   0  0
   19.8420   -1.9280    0.0000 O   0  0
   19.1370   -0.4370    0.0000 O   0  0
   20.2360   -0.8300    0.0000 O   0  0
   20.9140   -1.3000    0.0000 C   0  0
   21.6600   -0.9480    0.0000 C   0  0
   22.3380   -1.4170    0.0000 N   0  0
   21.9990   -5.5280    0.0000 C   0  0
   21.3210   -5.0590    0.0000 C   0  0
   20.5750   -5.4110    0.0000 C   0  0
   19.8970   -4.9410    0.0000 C   0  0
   19.9640   -4.1190    0.0000 C   0  0
   19.2860   -3.6490    0.0000 C   0  0
   18.5400   -4.0020    0.0000 C   0  0
   18.4720   -4.8240    0.0000 C   0  0
   19.1510   -5.2940    0.0000 C   0  0
   19.0830   -6.1160    0.0000 C   0  0
   18.3370   -6.4680    0.0000 C   0  0
   18.2690   -7.2900    0.0000 C   0  0
   17.5230   -7.6430    0.0000 C   0  0
   16.8450   -7.1730    0.0000 C   0  0
   16.0990   -7.5250    0.0000 C   0  0
   15.4210   -7.0550    0.0000 C   0  0
   15.4890   -6.2330    0.0000 C   0  0
   14.8100   -5.7630    0.0000 C   0  0
   14.8780   -4.9410    0.0000 C   0  0
   15.6240   -4.5890    0.0000 C   0  0
   15.6920   -3.7670    0.0000 C   0  0
   16.4380   -3.4140    0.0000 C   0  0
   17.1160   -3.8840    0.0000 O   0  0
   12.9800   -1.8870    0.0000 C   0  0
   12.2340   -2.2400    0.0000 C   0  0
   12.1660   -3.0620    0.0000 C   0  0
   11.4200   -3.4140    0.0000 C   0  0
   11.3520   -4.2360    0.0000 C   0  0
   10.6060   -4.5890    0.0000 C   0  0
    9.9280   -4.1190    0.0000 C   0  0
    9.9960   -3.2970    0.0000 C   0  0
    9.3180   -2.8270    0.0000 C   0  0
    9.3850   -2.0050    0.0000 C   0  0
   10.1310   -1.6520    0.0000 C   0  0
   10.1990   -0.8300    0.0000 C   0  0
   10.9450   -0.4780    0.0000 C   0  0
   11.6230   -0.9480    0.0000 C   0  0
   12.3690   -0.5950    0.0000 C   0  0
   13.0470   -1.0650    0.0000 C   0  0
   13.7930   -0.7130    0.0000 C   0  0
   14.4710   -1.1820    0.0000 C   0  0
   15.2170   -0.8300    0.0000 C   0  0
   15.8960   -1.3000    0.0000 C   0  0
   15.8280   -2.1220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09695

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16359

> <Molecular_Formula>
C47H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.530856

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.1180   -7.0420    0.0000 C   0  0
   16.3610   -6.7140    0.0000 C   0  0  1  0  0  0
   16.2660   -5.8950    0.0000 C   0  0
   17.7810   -6.5500    0.0000 O   0  0
   16.9290   -5.4030    0.0000 O   0  0
   15.6990   -7.2060    0.0000 O   0  0
   18.5380   -6.8780    0.0000 P   0  0
   18.8660   -6.1210    0.0000 O   0  0
   18.2100   -7.6350    0.0000 O   0  0
   19.2950   -7.2060    0.0000 O   0  0
   19.9570   -6.7140    0.0000 C   0  0
   20.7140   -7.0420    0.0000 C   0  0
   21.3770   -6.5500    0.0000 N   0  0
   20.3360    2.4650    0.0000 C   0  0
   19.6730    1.9730    0.0000 C   0  0
   19.7680    1.1540    0.0000 C   0  0
   19.1060    0.6620    0.0000 C   0  0
   18.3480    0.9900    0.0000 C   0  0
   17.6860    0.4980    0.0000 C   0  0
   16.9290    0.8260    0.0000 C   0  0
   16.8340    1.6450    0.0000 C   0  0
   16.0770    1.9730    0.0000 C   0  0
   15.4150    1.4810    0.0000 C   0  0
   15.5090    0.6620    0.0000 C   0  0
   14.8470    0.1700    0.0000 C   0  0
   14.9420   -0.6490    0.0000 C   0  0
   15.6990   -0.9770    0.0000 C   0  0
   16.3610   -0.4860    0.0000 C   0  0
   17.1180   -0.8130    0.0000 C   0  0
   17.2130   -1.6330    0.0000 C   0  0
   17.9700   -1.9610    0.0000 C   0  0
   18.0640   -2.7800    0.0000 C   0  0
   17.4020   -3.2720    0.0000 C   0  0
   17.4970   -4.0920    0.0000 C   0  0
   16.8340   -4.5830    0.0000 C   0  0
   16.0770   -4.2560    0.0000 O   0  0
    9.4530  -15.4010    0.0000 C   0  0
   10.1150  -14.9100    0.0000 C   0  0
   10.0210  -14.0900    0.0000 C   0  0
   10.6830  -13.5980    0.0000 C   0  0
   10.5880  -12.7790    0.0000 C   0  0
    9.8310  -12.4510    0.0000 C   0  0
    9.7370  -11.6310    0.0000 C   0  0
   10.3990  -11.1400    0.0000 C   0  0
   11.1560  -11.4680    0.0000 C   0  0
   11.8190  -10.9760    0.0000 C   0  0
   11.7240  -10.1560    0.0000 C   0  0
   10.9670   -9.8280    0.0000 C   0  0
   10.8720   -9.0090    0.0000 C   0  0
   11.5350   -8.5170    0.0000 C   0  0
   11.4400   -7.6980    0.0000 C   0  0
   12.1030   -7.2060    0.0000 C   0  0
   12.8600   -7.5340    0.0000 C   0  0
   13.5220   -7.0420    0.0000 C   0  0
   14.2790   -7.3700    0.0000 C   0  0
   14.9420   -6.8780    0.0000 C   0  0
   14.8470   -6.0580    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09696

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16360

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.0660   -0.9590    0.0000 C   0  0
   17.3200   -1.3120    0.0000 C   0  0  1  0  0  0
   17.2520   -2.1340    0.0000 C   0  0
   18.7440   -1.4290    0.0000 O   0  0
   16.5060   -2.4860    0.0000 O   0  0
   16.6420   -0.8420    0.0000 O   0  0
   19.4900   -1.0770    0.0000 P   0  0
   19.8420   -1.8230    0.0000 O   0  0
   19.1370   -0.3310    0.0000 O   0  0
   20.2360   -0.7240    0.0000 O   0  0
   20.9140   -1.1940    0.0000 C   0  0
   21.6600   -0.8420    0.0000 C   0  0
   22.3380   -1.3120    0.0000 N   0  0
   21.9990   -5.4230    0.0000 C   0  0
   21.3210   -4.9530    0.0000 C   0  0
   20.5750   -5.3050    0.0000 C   0  0
   19.8970   -4.8360    0.0000 C   0  0
   19.9640   -4.0130    0.0000 C   0  0
   19.2860   -3.5440    0.0000 C   0  0
   18.5400   -3.8960    0.0000 C   0  0
   18.4720   -4.7180    0.0000 C   0  0
   19.1510   -5.1880    0.0000 C   0  0
   19.0830   -6.0100    0.0000 C   0  0
   18.3370   -6.3620    0.0000 C   0  0
   18.2690   -7.1850    0.0000 C   0  0
   17.5230   -7.5370    0.0000 C   0  0
   16.8450   -7.0670    0.0000 C   0  0
   16.0990   -7.4200    0.0000 C   0  0
   15.4210   -6.9500    0.0000 C   0  0
   15.4890   -6.1280    0.0000 C   0  0
   14.8100   -5.6580    0.0000 C   0  0
   14.8780   -4.8360    0.0000 C   0  0
   15.6240   -4.4830    0.0000 C   0  0
   15.6920   -3.6610    0.0000 C   0  0
   16.4380   -3.3090    0.0000 C   0  0
   17.1160   -3.7780    0.0000 O   0  0
   13.5900   -3.0740    0.0000 C   0  0
   12.8440   -3.4260    0.0000 C   0  0
   12.7760   -4.2480    0.0000 C   0  0
   12.0300   -4.6010    0.0000 C   0  0
   11.3520   -4.1310    0.0000 C   0  0
   10.6060   -4.4830    0.0000 C   0  0
    9.9280   -4.0130    0.0000 C   0  0
    9.9960   -3.1910    0.0000 C   0  0
    9.3180   -2.7210    0.0000 C   0  0
    9.3850   -1.8990    0.0000 C   0  0
   10.1310   -1.5470    0.0000 C   0  0
   10.1990   -0.7240    0.0000 C   0  0
   10.9450   -0.3720    0.0000 C   0  0
   11.6230   -0.8420    0.0000 C   0  0
   12.3690   -0.4900    0.0000 C   0  0
   13.0470   -0.9590    0.0000 C   0  0
   13.7930   -0.6070    0.0000 C   0  0
   14.4710   -1.0770    0.0000 C   0  0
   15.2170   -0.7240    0.0000 C   0  0
   15.8960   -1.1940    0.0000 C   0  0
   15.8280   -2.0170    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09697

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16361

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   17.8440   -7.3690    0.0000 C   0  0
   17.0860   -7.0420    0.0000 C   0  0  1  0  0  0
   16.9920   -6.2220    0.0000 C   0  0
   18.5060   -6.8780    0.0000 O   0  0
   17.6540   -5.7300    0.0000 O   0  0
   16.4240   -7.5330    0.0000 O   0  0
   19.2630   -7.2050    0.0000 P   0  0
   19.5910   -6.4480    0.0000 O   0  0
   18.9350   -7.9620    0.0000 O   0  0
   20.0200   -7.5330    0.0000 O   0  0
   20.6830   -7.0420    0.0000 C   0  0
   21.4400   -7.3690    0.0000 C   0  0
   22.1020   -6.8780    0.0000 N   0  0
   15.0990    3.9400    0.0000 C   0  0
   15.8560    3.6130    0.0000 C   0  0
   16.5190    4.1040    0.0000 C   0  0
   17.2760    3.7770    0.0000 C   0  0
   17.3700    2.9570    0.0000 C   0  0
   18.1280    2.6290    0.0000 C   0  0
   18.2220    1.8100    0.0000 C   0  0
   17.5600    1.3180    0.0000 C   0  0
   16.8030    1.6460    0.0000 C   0  0
   16.1400    1.1540    0.0000 C   0  0
   16.2350    0.3340    0.0000 C   0  0
   15.5720   -0.1570    0.0000 C   0  0
   15.6670   -0.9770    0.0000 C   0  0
   16.4240   -1.3050    0.0000 C   0  0
   17.0860   -0.8130    0.0000 C   0  0
   17.8440   -1.1410    0.0000 C   0  0
   17.9380   -1.9600    0.0000 C   0  0
   18.6950   -2.2880    0.0000 C   0  0
   18.7900   -3.1080    0.0000 C   0  0
   18.1280   -3.5990    0.0000 C   0  0
   18.2220   -4.4190    0.0000 C   0  0
   17.5600   -4.9110    0.0000 C   0  0
   16.8030   -4.5830    0.0000 O   0  0
    7.6230  -12.2870    0.0000 C   0  0
    8.2860  -11.7950    0.0000 C   0  0
    8.1910  -10.9750    0.0000 C   0  0
    8.8530  -10.4840    0.0000 C   0  0
    9.6100  -10.8120    0.0000 C   0  0
    9.7050  -11.6310    0.0000 C   0  0
   10.4620  -11.9590    0.0000 C   0  0
   11.1250  -11.4670    0.0000 C   0  0
   11.8820  -11.7950    0.0000 C   0  0
   12.5440  -11.3030    0.0000 C   0  0
   12.4500  -10.4840    0.0000 C   0  0
   11.6920  -10.1560    0.0000 C   0  0
   11.5980   -9.3360    0.0000 C   0  0
   12.2600   -8.8440    0.0000 C   0  0
   12.1660   -8.0250    0.0000 C   0  0
   12.8280   -7.5330    0.0000 C   0  0
   13.5850   -7.8610    0.0000 C   0  0
   14.2480   -7.3690    0.0000 C   0  0
   15.0050   -7.6970    0.0000 C   0  0
   15.6670   -7.2050    0.0000 C   0  0
   15.5720   -6.3860    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09698

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16362

> <Molecular_Formula>
C47H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.499556

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   21.2800    2.8520    0.0000 C   0  0
   20.5490    2.4690    0.0000 C   0  0  1  0  0  0
   20.5150    1.6450    0.0000 C   0  0
   21.9770    2.4100    0.0000 O   0  0
   19.7840    1.2620    0.0000 O   0  0
   19.8520    2.9110    0.0000 O   0  0
   22.7080    2.7930    0.0000 P   0  0
   23.0910    2.0620    0.0000 O   0  0
   22.3250    3.5240    0.0000 O   0  0
   23.4390    3.1760    0.0000 O   0  0
   24.1360    2.7340    0.0000 C   0  0
   24.8660    3.1170    0.0000 C   0  0
   25.5630    2.6750    0.0000 N   0  0
   15.1950   -5.9800    0.0000 C   0  0
   15.9260   -5.5970    0.0000 C   0  0
   15.9600   -4.7730    0.0000 C   0  0
   16.6910   -4.3900    0.0000 C   0  0
   17.3880   -4.8320    0.0000 C   0  0
   18.1190   -4.4490    0.0000 C   0  0
   18.8160   -4.8910    0.0000 C   0  0
   18.7820   -5.7150    0.0000 C   0  0
   19.4790   -6.1570    0.0000 C   0  0
   20.2090   -5.7740    0.0000 C   0  0
   20.2430   -4.9500    0.0000 C   0  0
   20.9740   -4.5670    0.0000 C   0  0
   21.0080   -3.7430    0.0000 C   0  0
   20.3110   -3.3010    0.0000 C   0  0
   19.5800   -3.6840    0.0000 C   0  0
   18.8840   -3.2420    0.0000 C   0  0
   18.9180   -2.4180    0.0000 C   0  0
   18.2210   -1.9760    0.0000 C   0  0
   18.2550   -1.1520    0.0000 C   0  0
   18.9860   -0.7690    0.0000 C   0  0
   19.0200    0.0550    0.0000 C   0  0
   19.7500    0.4380    0.0000 C   0  0
   20.4470   -0.0040    0.0000 O   0  0
    4.1480    3.5580    0.0000 C   0  0
    4.8440    3.1170    0.0000 C   0  0
    5.5750    3.4990    0.0000 C   0  0
    6.2720    3.0580    0.0000 C   0  0
    7.0030    3.4400    0.0000 C   0  0
    7.7000    2.9990    0.0000 C   0  0
    8.4310    3.3820    0.0000 C   0  0
    9.1280    2.9400    0.0000 C   0  0
    9.8580    3.3230    0.0000 C   0  0
   10.5550    2.8810    0.0000 C   0  0
   11.2860    3.2640    0.0000 C   0  0
   11.9830    2.8220    0.0000 C   0  0
   12.7140    3.2050    0.0000 C   0  0
   13.4110    2.7630    0.0000 C   0  0
   14.1420    3.1460    0.0000 C   0  0
   14.8380    2.7040    0.0000 C   0  0
   15.5690    3.0870    0.0000 C   0  0
   16.2660    2.6460    0.0000 C   0  0
   16.9970    3.0280    0.0000 C   0  0
   17.6940    2.5870    0.0000 C   0  0
   18.4250    2.9700    0.0000 C   0  0
   19.1220    2.5280    0.0000 C   0  0
   19.0880    1.7040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0)

> <Source_Id>
HMDB09699

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16363

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   19.5020   -8.5440    0.0000 C   0  0
   18.7630   -8.1780    0.0000 C   0  0  1  0  0  0
   18.7100   -7.3540    0.0000 C   0  0
   20.1890   -8.0860    0.0000 O   0  0
   19.3970   -6.8970    0.0000 O   0  0
   18.0760   -8.6350    0.0000 O   0  0
   20.9280   -8.4520    0.0000 P   0  0
   21.2940   -7.7130    0.0000 O   0  0
   20.5620   -9.1920    0.0000 O   0  0
   21.6680   -8.8180    0.0000 O   0  0
   22.3540   -8.3610    0.0000 C   0  0
   23.0940   -8.7270    0.0000 C   0  0
   23.7800   -8.2690    0.0000 N   0  0
   13.5340   -4.7930    0.0000 C   0  0
   14.2740   -5.1590    0.0000 C   0  0
   14.9600   -4.7020    0.0000 C   0  0
   15.7000   -5.0680    0.0000 C   0  0
   15.7520   -5.8910    0.0000 C   0  0
   16.4920   -6.2570    0.0000 C   0  0
   17.1780   -5.7990    0.0000 C   0  0
   17.1260   -4.9760    0.0000 C   0  0
   16.3860   -4.6100    0.0000 C   0  0
   16.3330   -3.7870    0.0000 C   0  0
   17.0200   -3.3290    0.0000 C   0  0
   16.9670   -2.5060    0.0000 C   0  0
   17.6540   -2.0490    0.0000 C   0  0
   18.3930   -2.4150    0.0000 C   0  0
   19.0800   -1.9570    0.0000 C   0  0
   19.8190   -2.3230    0.0000 C   0  0
   19.8720   -3.1460    0.0000 C   0  0
   20.6110   -3.5120    0.0000 C   0  0
   20.6640   -4.3360    0.0000 C   0  0
   19.9780   -4.7930    0.0000 C   0  0
   20.0300   -5.6160    0.0000 C   0  0
   19.3440   -6.0740    0.0000 C   0  0
   18.6040   -5.7080    0.0000 O   0  0
    3.1820  -10.8310    0.0000 C   0  0
    3.8690  -10.3730    0.0000 C   0  0
    4.6080  -10.7390    0.0000 C   0  0
    5.2950  -10.2820    0.0000 C   0  0
    6.0340  -10.6480    0.0000 C   0  0
    6.7210  -10.1900    0.0000 C   0  0
    7.4600  -10.5560    0.0000 C   0  0
    8.1470  -10.0990    0.0000 C   0  0
    8.0940   -9.2760    0.0000 C   0  0
    8.7810   -8.8180    0.0000 C   0  0
    9.5200   -9.1840    0.0000 C   0  0
   10.2070   -8.7270    0.0000 C   0  0
   10.9460   -9.0920    0.0000 C   0  0
   11.6330   -8.6350    0.0000 C   0  0
   12.3720   -9.0010    0.0000 C   0  0
   13.0590   -8.5440    0.0000 C   0  0
   13.7980   -8.9100    0.0000 C   0  0
   14.4850   -8.4520    0.0000 C   0  0
   15.2240   -8.8180    0.0000 C   0  0
   15.9110   -8.3610    0.0000 C   0  0
   16.6500   -8.7270    0.0000 C   0  0
   17.3370   -8.2690    0.0000 C   0  0
   17.2840   -7.4460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Source_Id>
HMDB09700

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16364

> <Molecular_Formula>
C49H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   19.0690   -8.6510    0.0000 C   0  0
   18.3300   -8.2850    0.0000 C   0  0  1  0  0  0
   18.2770   -7.4620    0.0000 C   0  0
   19.7560   -8.1930    0.0000 O   0  0
   18.9640   -7.0040    0.0000 O   0  0
   17.6430   -8.7420    0.0000 O   0  0
   20.4950   -8.5590    0.0000 P   0  0
   20.8610   -7.8200    0.0000 O   0  0
   20.1290   -9.2990    0.0000 O   0  0
   21.2350   -8.9250    0.0000 O   0  0
   21.9210   -8.4680    0.0000 C   0  0
   22.6610   -8.8340    0.0000 C   0  0
   23.3470   -8.3760    0.0000 N   0  0
   13.1010   -4.9000    0.0000 C   0  0
   13.8400   -5.2660    0.0000 C   0  0
   14.5270   -4.8090    0.0000 C   0  0
   15.2660   -5.1750    0.0000 C   0  0
   15.3190   -5.9980    0.0000 C   0  0
   16.0590   -6.3640    0.0000 C   0  0
   16.7450   -5.9060    0.0000 C   0  0
   16.6920   -5.0830    0.0000 C   0  0
   15.9530   -4.7170    0.0000 C   0  0
   15.9000   -3.8940    0.0000 C   0  0
   16.5870   -3.4370    0.0000 C   0  0
   16.5340   -2.6130    0.0000 C   0  0
   17.2210   -2.1560    0.0000 C   0  0
   17.9600   -2.5220    0.0000 C   0  0
   18.6470   -2.0640    0.0000 C   0  0
   19.3860   -2.4300    0.0000 C   0  0
   19.4390   -3.2540    0.0000 C   0  0
   20.1780   -3.6200    0.0000 C   0  0
   20.2310   -4.4430    0.0000 C   0  0
   19.5440   -4.9000    0.0000 C   0  0
   19.5970   -5.7240    0.0000 C   0  0
   18.9110   -6.1810    0.0000 C   0  0
   18.1710   -5.8150    0.0000 O   0  0
   10.6720  -11.6700    0.0000 C   0  0
    9.9320  -11.3040    0.0000 C   0  0
    9.2460  -11.7610    0.0000 C   0  0
    8.5060  -11.3950    0.0000 C   0  0
    7.8200  -11.8530    0.0000 C   0  0
    7.0800  -11.4870    0.0000 C   0  0
    7.0270  -10.6630    0.0000 C   0  0
    7.7140  -10.2060    0.0000 C   0  0
    7.6610   -9.3830    0.0000 C   0  0
    8.3480   -8.9250    0.0000 C   0  0
    9.0870   -9.2910    0.0000 C   0  0
    9.7740   -8.8340    0.0000 C   0  0
   10.5130   -9.2000    0.0000 C   0  0
   11.2000   -8.7420    0.0000 C   0  0
   11.9390   -9.1080    0.0000 C   0  0
   12.6260   -8.6510    0.0000 C   0  0
   13.3650   -9.0170    0.0000 C   0  0
   14.0520   -8.5590    0.0000 C   0  0
   14.7910   -8.9250    0.0000 C   0  0
   15.4780   -8.4680    0.0000 C   0  0
   16.2170   -8.8340    0.0000 C   0  0
   16.9040   -8.3760    0.0000 C   0  0
   16.8510   -7.5530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09701

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16365

> <Molecular_Formula>
C49H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.577806

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.3900   -7.4150    0.0000 C   0  0
   16.6400   -7.0730    0.0000 C   0  0  1  0  0  0
   16.5610   -6.2510    0.0000 C   0  0
   18.0620   -6.9360    0.0000 O   0  0
   17.2320   -5.7720    0.0000 O   0  0
   15.9680   -7.5520    0.0000 O   0  0
   18.8130   -7.2780    0.0000 P   0  0
   19.1550   -6.5270    0.0000 O   0  0
   18.4700   -8.0290    0.0000 O   0  0
   19.5630   -7.6200    0.0000 O   0  0
   20.2350   -7.1410    0.0000 C   0  0
   20.9860   -7.4830    0.0000 C   0  0
   21.6570   -7.0040    0.0000 N   0  0
   20.7880    2.0290    0.0000 C   0  0
   20.1160    1.5500    0.0000 C   0  0
   20.1960    0.7290    0.0000 C   0  0
   19.5240    0.2500    0.0000 C   0  0
   18.7730    0.5920    0.0000 C   0  0
   18.1020    0.1130    0.0000 C   0  0
   17.3510    0.4550    0.0000 C   0  0
   17.2720    1.2760    0.0000 C   0  0
   16.5210    1.6180    0.0000 C   0  0
   15.8490    1.1400    0.0000 C   0  0
   15.9280    0.3180    0.0000 C   0  0
   15.2570   -0.1610    0.0000 C   0  0
   15.3360   -0.9820    0.0000 C   0  0
   16.0860   -1.3240    0.0000 C   0  0
   16.7580   -0.8450    0.0000 C   0  0
   17.5090   -1.1870    0.0000 C   0  0
   17.5880   -2.0090    0.0000 C   0  0
   18.3380   -2.3510    0.0000 C   0  0
   18.4180   -3.1720    0.0000 C   0  0
   17.7460   -3.6510    0.0000 C   0  0
   17.8250   -4.4720    0.0000 C   0  0
   17.1530   -4.9510    0.0000 C   0  0
   16.4020   -4.6090    0.0000 O   0  0
    8.1450  -15.7640    0.0000 C   0  0
    8.8160  -15.2850    0.0000 C   0  0
    8.7380  -14.4630    0.0000 C   0  0
    9.4090  -13.9840    0.0000 C   0  0
    9.3300  -13.1630    0.0000 C   0  0
    8.5800  -12.8210    0.0000 C   0  0
    8.5000  -12.0000    0.0000 C   0  0
    9.1720  -11.5210    0.0000 C   0  0
    9.9230  -11.8630    0.0000 C   0  0
   10.5940  -11.3840    0.0000 C   0  0
   10.5160  -10.5630    0.0000 C   0  0
    9.7650  -10.2200    0.0000 C   0  0
    9.6860   -9.3990    0.0000 C   0  0
   10.3570   -8.9200    0.0000 C   0  0
   10.2780   -8.0990    0.0000 C   0  0
   10.9500   -7.6200    0.0000 C   0  0
   11.7010   -7.9620    0.0000 C   0  0
   12.3720   -7.4830    0.0000 C   0  0
   13.1230   -7.8250    0.0000 C   0  0
   13.7950   -7.3460    0.0000 C   0  0
   14.5460   -7.6880    0.0000 C   0  0
   15.2170   -7.2090    0.0000 C   0  0
   15.1380   -6.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09702

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16366

> <Molecular_Formula>
C49H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.546506

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.7080   -6.0390    0.0000 C   0  0
   16.9510   -5.7110    0.0000 C   0  0  1  0  0  0
   16.2880   -6.2030    0.0000 C   0  0
   18.3700   -5.5470    0.0000 O   0  0
   15.5310   -5.8750    0.0000 O   0  0
   16.8560   -4.8910    0.0000 O   0  0
   19.1270   -5.8750    0.0000 P   0  0
   19.4550   -5.1180    0.0000 O   0  0
   18.8000   -6.6320    0.0000 O   0  0
   19.8840   -6.2030    0.0000 O   0  0
   20.5470   -5.7110    0.0000 C   0  0
   21.3040   -6.0390    0.0000 C   0  0
   21.9660   -5.5470    0.0000 N   0  0
    8.4340  -12.9230    0.0000 C   0  0
    8.3390  -12.1030    0.0000 C   0  0
    7.5820  -11.7760    0.0000 C   0  0
    7.4880  -10.9560    0.0000 C   0  0
    8.1500  -10.4640    0.0000 C   0  0
    8.0550   -9.6450    0.0000 C   0  0
    8.7180   -9.1530    0.0000 C   0  0
    9.4750   -9.4810    0.0000 C   0  0
    9.5690  -10.3000    0.0000 C   0  0
   10.3260  -10.6280    0.0000 C   0  0
   10.9890  -10.1360    0.0000 C   0  0
   11.7460  -10.4640    0.0000 C   0  0
   12.4080   -9.9720    0.0000 C   0  0
   12.3140   -9.1530    0.0000 C   0  0
   11.5570   -8.8250    0.0000 C   0  0
   11.4620   -8.0060    0.0000 C   0  0
   12.1240   -7.5140    0.0000 C   0  0
   12.0300   -6.6940    0.0000 C   0  0
   12.6920   -6.2030    0.0000 C   0  0
   13.4490   -6.5300    0.0000 C   0  0
   14.1120   -6.0390    0.0000 C   0  0
   14.8690   -6.3660    0.0000 C   0  0
   14.9640   -7.1860    0.0000 O   0  0
   11.4620    4.4520    0.0000 C   0  0
   11.5570    3.6320    0.0000 C   0  0
   12.3140    3.3040    0.0000 C   0  0
   12.4080    2.4850    0.0000 C   0  0
   13.1660    2.1570    0.0000 C   0  0
   13.2600    1.3370    0.0000 C   0  0
   12.5980    0.8460    0.0000 C   0  0
   11.8410    1.1730    0.0000 C   0  0
   11.1780    0.6820    0.0000 C   0  0
   11.2730   -0.1380    0.0000 C   0  0
   12.0300   -0.4660    0.0000 C   0  0
   12.6920    0.0260    0.0000 C   0  0
   13.4490   -0.3020    0.0000 C   0  0
   13.5440   -1.1210    0.0000 C   0  0
   12.8820   -1.6130    0.0000 C   0  0
   12.9760   -2.4330    0.0000 C   0  0
   13.7330   -2.7600    0.0000 C   0  0
   14.3960   -2.2690    0.0000 C   0  0
   15.1530   -2.5960    0.0000 C   0  0
   15.2470   -3.4160    0.0000 C   0  0
   16.0040   -3.7440    0.0000 C   0  0
   16.0990   -4.5630    0.0000 C   0  0
   15.4370   -5.0550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09703

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16367

> <Molecular_Formula>
C49H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.530856

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.0920   -7.7310    0.0000 C   0  0
   17.3410   -7.3890    0.0000 C   0  0  1  0  0  0
   17.2620   -6.5680    0.0000 C   0  0
   18.7630   -7.2520    0.0000 O   0  0
   17.9340   -6.0890    0.0000 O   0  0
   16.6690   -7.8680    0.0000 O   0  0
   19.5140   -7.5940    0.0000 P   0  0
   19.8560   -6.8440    0.0000 O   0  0
   19.1720   -8.3450    0.0000 O   0  0
   20.2650   -7.9360    0.0000 O   0  0
   20.9360   -7.4580    0.0000 C   0  0
   21.6870   -7.8000    0.0000 C   0  0
   22.3590   -7.3210    0.0000 N   0  0
   15.5630    3.6290    0.0000 C   0  0
   16.3140    3.2870    0.0000 C   0  0
   16.9850    3.7660    0.0000 C   0  0
   17.7360    3.4240    0.0000 C   0  0
   17.8150    2.6020    0.0000 C   0  0
   18.5660    2.2600    0.0000 C   0  0
   18.6450    1.4390    0.0000 C   0  0
   17.9730    0.9600    0.0000 C   0  0
   17.2220    1.3020    0.0000 C   0  0
   16.5510    0.8230    0.0000 C   0  0
   16.6300    0.0020    0.0000 C   0  0
   15.9580   -0.4770    0.0000 C   0  0
   16.0370   -1.2980    0.0000 C   0  0
   16.7880   -1.6410    0.0000 C   0  0
   17.4590   -1.1620    0.0000 C   0  0
   18.2100   -1.5040    0.0000 C   0  0
   18.2890   -2.3250    0.0000 C   0  0
   19.0400   -2.6670    0.0000 C   0  0
   19.1190   -3.4880    0.0000 C   0  0
   18.4470   -3.9670    0.0000 C   0  0
   18.5260   -4.7890    0.0000 C   0  0
   17.8540   -5.2680    0.0000 C   0  0
   17.1040   -4.9250    0.0000 O   0  0
    6.3570  -12.5900    0.0000 C   0  0
    7.0290  -12.1110    0.0000 C   0  0
    6.9500  -11.2900    0.0000 C   0  0
    7.6210  -10.8110    0.0000 C   0  0
    8.3720  -11.1530    0.0000 C   0  0
    8.4510  -11.9740    0.0000 C   0  0
    9.2020  -12.3160    0.0000 C   0  0
    9.8730  -11.8370    0.0000 C   0  0
   10.6240  -12.1790    0.0000 C   0  0
   11.2960  -11.7000    0.0000 C   0  0
   11.2170  -10.8790    0.0000 C   0  0
   10.4660  -10.5370    0.0000 C   0  0
   10.3870   -9.7160    0.0000 C   0  0
   11.0590   -9.2370    0.0000 C   0  0
   10.9800   -8.4160    0.0000 C   0  0
   11.6510   -7.9360    0.0000 C   0  0
   12.4020   -8.2790    0.0000 C   0  0
   13.0740   -7.8000    0.0000 C   0  0
   13.8240   -8.1420    0.0000 C   0  0
   14.4960   -7.6630    0.0000 C   0  0
   15.2470   -8.0050    0.0000 C   0  0
   15.9180   -7.5260    0.0000 C   0  0
   15.8390   -6.7050    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09704

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16368

> <Molecular_Formula>
C49H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.530856

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   17.6250   -5.9840    0.0000 C   0  0
   16.8680   -5.6560    0.0000 C   0  0  1  0  0  0
   16.2060   -6.1480    0.0000 C   0  0
   18.2880   -5.4920    0.0000 O   0  0
   15.4490   -5.8200    0.0000 O   0  0
   16.7740   -4.8370    0.0000 O   0  0
   19.0450   -5.8200    0.0000 P   0  0
   19.3730   -5.0630    0.0000 O   0  0
   18.7170   -6.5770    0.0000 O   0  0
   19.8020   -6.1480    0.0000 O   0  0
   20.4640   -5.6560    0.0000 C   0  0
   21.2220   -5.9840    0.0000 C   0  0
   21.8840   -5.4920    0.0000 N   0  0
    8.3510  -12.8680    0.0000 C   0  0
    8.2570  -12.0490    0.0000 C   0  0
    7.5000  -11.7210    0.0000 C   0  0
    7.4050  -10.9020    0.0000 C   0  0
    8.0670  -10.4100    0.0000 C   0  0
    7.9730   -9.5900    0.0000 C   0  0
    8.6350   -9.0980    0.0000 C   0  0
    9.3920   -9.4260    0.0000 C   0  0
    9.4870  -10.2460    0.0000 C   0  0
   10.2440  -10.5740    0.0000 C   0  0
   10.9060  -10.0820    0.0000 C   0  0
   11.6640  -10.4100    0.0000 C   0  0
   12.3260   -9.9180    0.0000 C   0  0
   12.2310   -9.0980    0.0000 C   0  0
   11.4740   -8.7710    0.0000 C   0  0
   11.3800   -7.9510    0.0000 C   0  0
   12.0420   -7.4590    0.0000 C   0  0
   11.9470   -6.6400    0.0000 C   0  0
   12.6100   -6.1480    0.0000 C   0  0
   13.3670   -6.4760    0.0000 C   0  0
   14.0290   -5.9840    0.0000 C   0  0
   14.7860   -6.3120    0.0000 C   0  0
   14.8810   -7.1320    0.0000 O   0  0
   12.7990    4.6700    0.0000 C   0  0
   12.8940    3.8500    0.0000 C   0  0
   13.6510    3.5230    0.0000 C   0  0
   13.7450    2.7030    0.0000 C   0  0
   13.0830    2.2110    0.0000 C   0  0
   13.1780    1.3920    0.0000 C   0  0
   12.5150    0.9000    0.0000 C   0  0
   11.7580    1.2280    0.0000 C   0  0
   11.0960    0.7360    0.0000 C   0  0
   11.1900   -0.0830    0.0000 C   0  0
   11.9470   -0.4110    0.0000 C   0  0
   12.6100    0.0810    0.0000 C   0  0
   13.3670   -0.2470    0.0000 C   0  0
   13.4620   -1.0670    0.0000 C   0  0
   12.7990   -1.5580    0.0000 C   0  0
   12.8940   -2.3780    0.0000 C   0  0
   13.6510   -2.7060    0.0000 C   0  0
   14.3130   -2.2140    0.0000 C   0  0
   15.0700   -2.5420    0.0000 C   0  0
   15.1650   -3.3620    0.0000 C   0  0
   15.9220   -3.6890    0.0000 C   0  0
   16.0170   -4.5090    0.0000 C   0  0
   15.3540   -5.0010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP02010093

> <Source_Id>
HMDB09705
LMGP02010093

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16369

> <Molecular_Formula>
C49H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.515206

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   21.4710    3.2400    0.0000 C   0  0
   20.7410    2.8550    0.0000 C   0  0  1  0  0  0
   20.7090    2.0300    0.0000 C   0  0
   22.1690    2.8000    0.0000 O   0  0
   19.9790    1.6460    0.0000 O   0  0
   20.0430    3.2940    0.0000 O   0  0
   22.8990    3.1850    0.0000 P   0  0
   23.2830    2.4550    0.0000 O   0  0
   22.5140    3.9140    0.0000 O   0  0
   23.6280    3.5690    0.0000 O   0  0
   24.3270    3.1300    0.0000 C   0  0
   25.0560    3.5140    0.0000 C   0  0
   25.7540    3.0750    0.0000 N   0  0
   15.4100   -5.6090    0.0000 C   0  0
   16.1400   -5.2240    0.0000 C   0  0
   16.1720   -4.4000    0.0000 C   0  0
   16.9020   -4.0150    0.0000 C   0  0
   17.6000   -4.4550    0.0000 C   0  0
   18.3290   -4.0700    0.0000 C   0  0
   19.0280   -4.5100    0.0000 C   0  0
   18.9960   -5.3340    0.0000 C   0  0
   19.6940   -5.7740    0.0000 C   0  0
   20.4240   -5.3890    0.0000 C   0  0
   20.4550   -4.5650    0.0000 C   0  0
   21.1850   -4.1800    0.0000 C   0  0
   21.2170   -3.3560    0.0000 C   0  0
   20.5190   -2.9160    0.0000 C   0  0
   19.7890   -3.3010    0.0000 C   0  0
   19.0910   -2.8610    0.0000 C   0  0
   19.1230   -2.0370    0.0000 C   0  0
   18.4250   -1.5970    0.0000 C   0  0
   18.4560   -0.7720    0.0000 C   0  0
   19.1860   -0.3880    0.0000 C   0  0
   19.2180    0.4370    0.0000 C   0  0
   19.9480    0.8210    0.0000 C   0  0
   20.6460    0.3820    0.0000 O   0  0
    2.9080    3.9540    0.0000 C   0  0
    3.6060    3.5140    0.0000 C   0  0
    4.3360    3.8990    0.0000 C   0  0
    5.0340    3.4590    0.0000 C   0  0
    5.7640    3.8440    0.0000 C   0  0
    6.4620    3.4040    0.0000 C   0  0
    7.1920    3.7890    0.0000 C   0  0
    7.8900    3.3490    0.0000 C   0  0
    8.6200    3.7340    0.0000 C   0  0
    9.3180    3.2940    0.0000 C   0  0
   10.0480    3.6790    0.0000 C   0  0
   10.7460    3.2400    0.0000 C   0  0
   11.4760    3.6240    0.0000 C   0  0
   12.1740    3.1850    0.0000 C   0  0
   12.9040    3.5690    0.0000 C   0  0
   13.6020    3.1300    0.0000 C   0  0
   14.3310    3.5140    0.0000 C   0  0
   15.0290    3.0750    0.0000 C   0  0
   15.7590    3.4590    0.0000 C   0  0
   16.4570    3.0200    0.0000 C   0  0
   17.1870    3.4040    0.0000 C   0  0
   17.8850    2.9650    0.0000 C   0  0
   18.6150    3.3490    0.0000 C   0  0
   19.3130    2.9100    0.0000 C   0  0
   19.2810    2.0850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0)

> <Source_Id>
HMDB09706

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16370

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   19.7180   -8.9860    0.0000 C   0  0
   18.9810   -8.6150    0.0000 C   0  0  1  0  0  0
   18.9340   -7.7910    0.0000 C   0  0
   20.4080   -8.5330    0.0000 O   0  0
   19.6230   -7.3380    0.0000 O   0  0
   18.2920   -9.0680    0.0000 O   0  0
   21.1450   -8.9030    0.0000 P   0  0
   21.5160   -8.1660    0.0000 O   0  0
   20.7740   -9.6400    0.0000 O   0  0
   21.8820   -9.2740    0.0000 O   0  0
   22.5720   -8.8210    0.0000 C   0  0
   23.3090   -9.1920    0.0000 C   0  0
   23.9980   -8.7380    0.0000 N   0  0
   13.7740   -5.1970    0.0000 C   0  0
   14.5120   -5.5680    0.0000 C   0  0
   15.2010   -5.1140    0.0000 C   0  0
   15.9380   -5.4850    0.0000 C   0  0
   15.9860   -6.3090    0.0000 C   0  0
   16.7230   -6.6790    0.0000 C   0  0
   17.4120   -6.2260    0.0000 C   0  0
   17.3650   -5.4030    0.0000 C   0  0
   16.6280   -5.0320    0.0000 C   0  0
   16.5800   -4.2080    0.0000 C   0  0
   17.2700   -3.7560    0.0000 C   0  0
   17.2220   -2.9320    0.0000 C   0  0
   17.9120   -2.4790    0.0000 C   0  0
   18.6490   -2.8500    0.0000 C   0  0
   19.3380   -2.3960    0.0000 C   0  0
   20.0750   -2.7670    0.0000 C   0  0
   20.1230   -3.5910    0.0000 C   0  0
   20.8600   -3.9610    0.0000 C   0  0
   20.9070   -4.7850    0.0000 C   0  0
   20.2180   -5.2380    0.0000 C   0  0
   20.2650   -6.0620    0.0000 C   0  0
   19.5760   -6.5150    0.0000 C   0  0
   18.8390   -6.1440    0.0000 O   0  0
    1.9580  -11.2510    0.0000 C   0  0
    2.6470  -10.7980    0.0000 C   0  0
    3.3840  -11.1680    0.0000 C   0  0
    4.0740  -10.7150    0.0000 C   0  0
    4.8110  -11.0860    0.0000 C   0  0
    5.5000  -10.6330    0.0000 C   0  0
    6.2380  -11.0040    0.0000 C   0  0
    6.9270  -10.5500    0.0000 C   0  0
    6.8790   -9.7270    0.0000 C   0  0
    7.5690   -9.2740    0.0000 C   0  0
    8.3060   -9.6440    0.0000 C   0  0
    8.9960   -9.1920    0.0000 C   0  0
    9.7320   -9.5620    0.0000 C   0  0
   10.4220   -9.1090    0.0000 C   0  0
   11.1590   -9.4800    0.0000 C   0  0
   11.8490   -9.0270    0.0000 C   0  0
   12.5860   -9.3970    0.0000 C   0  0
   13.2750   -8.9440    0.0000 C   0  0
   14.0120   -9.3150    0.0000 C   0  0
   14.7020   -8.8620    0.0000 C   0  0
   15.4390   -9.2330    0.0000 C   0  0
   16.1280   -8.7800    0.0000 C   0  0
   16.8650   -9.1500    0.0000 C   0  0
   17.5550   -8.6970    0.0000 C   0  0
   17.5070   -7.8740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Source_Id>
HMDB09707

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16371

> <Molecular_Formula>
C51H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.624756

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   12.5140   -1.6170    0.0000 C   0  0
   13.2280   -1.2050    0.0000 C   0  0  1  0  0  0
   13.2280   -0.3800    0.0000 C   0  0
   12.5140   -2.4420    0.0000 O   0  0
   13.9430    0.0330    0.0000 O   0  0
   13.9430   -1.6170    0.0000 O   0  0
   11.7990   -2.8550    0.0000 P   0  0
   12.2120   -3.5690    0.0000 O   0  0
   11.3870   -2.1400    0.0000 O   0  0
   11.0850   -3.2670    0.0000 O   0  0
   11.0850   -4.0920    0.0000 C   0  0
   10.3700   -4.5050    0.0000 C   0  0
   10.3700   -5.3300    0.0000 N   0  0
    8.2270    2.5080    0.0000 C   0  0
    8.9420    2.0950    0.0000 C   0  0
    9.6560    2.5080    0.0000 C   0  0
   10.3700    2.0950    0.0000 C   0  0
   10.3700    1.2700    0.0000 C   0  0
   11.0850    0.8580    0.0000 C   0  0
   11.7990    1.2700    0.0000 C   0  0
   11.7990    2.0950    0.0000 C   0  0
   11.0850    2.5080    0.0000 C   0  0
   11.0850    3.3330    0.0000 C   0  0
   11.7990    3.7450    0.0000 C   0  0
   11.7990    4.5700    0.0000 C   0  0
   12.5140    4.9830    0.0000 C   0  0
   13.2280    4.5700    0.0000 C   0  0
   13.9430    4.9830    0.0000 C   0  0
   14.6570    4.5700    0.0000 C   0  0
   14.6570    3.7450    0.0000 C   0  0
   15.3720    3.3330    0.0000 C   0  0
   15.3720    2.5080    0.0000 C   0  0
   14.6570    2.0950    0.0000 C   0  0
   14.6570    1.2700    0.0000 C   0  0
   13.9430    0.8580    0.0000 C   0  0
   13.2280    1.2700    0.0000 O   0  0
   13.9430   -2.4420    0.0000 C   0  0
   14.6570   -2.8550    0.0000 C   0  0
   15.3720   -2.4420    0.0000 C   0  0
   16.0860   -2.8550    0.0000 C   0  0
   16.8010   -2.4420    0.0000 C   0  0
   17.5150   -2.8550    0.0000 C   0  0
   18.2300   -2.4420    0.0000 C   0  0
   18.9440   -2.8550    0.0000 C   0  0
   19.6590   -2.4420    0.0000 C   0  0
   20.3730   -2.8550    0.0000 C   0  0
   21.0880   -2.4420    0.0000 C   0  0
   21.8020   -2.8550    0.0000 C   0  0
   22.5160   -2.4420    0.0000 C   0  0
   23.2310   -2.8550    0.0000 C   0  0
   23.9450   -2.4420    0.0000 C   0  0
   24.6600   -2.8550    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Source_Id>
HMDB09708

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16372

> <Molecular_Formula>
C43H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.520291

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   12.5550   -1.9280    0.0000 C   0  0
   13.2700   -1.5160    0.0000 C   0  0  1  0  0  0
   13.2700   -0.6900    0.0000 C   0  0
   12.5550   -2.7530    0.0000 O   0  0
   13.9840   -0.2780    0.0000 O   0  0
   13.9840   -1.9280    0.0000 O   0  0
   11.8410   -3.1660    0.0000 P   0  0
   12.2530   -3.8800    0.0000 O   0  0
   11.4280   -2.4510    0.0000 O   0  0
   11.1260   -3.5780    0.0000 O   0  0
   11.1260   -4.4030    0.0000 C   0  0
   10.4120   -4.8160    0.0000 C   0  0
   10.4120   -5.6400    0.0000 N   0  0
    8.2680    2.1970    0.0000 C   0  0
    8.9830    1.7840    0.0000 C   0  0
    9.6970    2.1970    0.0000 C   0  0
   10.4120    1.7840    0.0000 C   0  0
   10.4120    0.9600    0.0000 C   0  0
   11.1260    0.5470    0.0000 C   0  0
   11.8410    0.9600    0.0000 C   0  0
   11.8410    1.7840    0.0000 C   0  0
   11.1260    2.1970    0.0000 C   0  0
   11.1260    3.0220    0.0000 C   0  0
   11.8410    3.4340    0.0000 C   0  0
   11.8410    4.2600    0.0000 C   0  0
   12.5550    4.6720    0.0000 C   0  0
   13.2700    4.2600    0.0000 C   0  0
   13.9840    4.6720    0.0000 C   0  0
   14.6980    4.2600    0.0000 C   0  0
   14.6980    3.4340    0.0000 C   0  0
   15.4130    3.0220    0.0000 C   0  0
   15.4130    2.1970    0.0000 C   0  0
   14.6980    1.7840    0.0000 C   0  0
   14.6980    0.9600    0.0000 C   0  0
   13.9840    0.5470    0.0000 C   0  0
   13.2700    0.9600    0.0000 O   0  0
   13.9840   -2.7530    0.0000 C   0  0
   14.6980   -3.1660    0.0000 C   0  0
   15.4130   -2.7530    0.0000 C   0  0
   16.1280   -3.1660    0.0000 C   0  0
   16.8420   -2.7530    0.0000 C   0  0
   17.5560   -3.1660    0.0000 C   0  0
   18.2710   -2.7530    0.0000 C   0  0
   18.9850   -3.1660    0.0000 C   0  0
   19.7000   -2.7530    0.0000 C   0  0
   20.4140   -3.1660    0.0000 C   0  0
   21.1290   -2.7530    0.0000 C   0  0
   21.8430   -3.1660    0.0000 C   0  0
   22.5580   -2.7530    0.0000 C   0  0
   23.2720   -3.1660    0.0000 C   0  0
   23.9870   -2.7530    0.0000 C   0  0
   24.7010   -3.1660    0.0000 C   0  0
   25.4160   -2.7530    0.0000 C   0  0
   26.1300   -3.1660    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Source_Id>
HMDB09709

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16373

> <Molecular_Formula>
C45H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.551591

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.0690   -3.8630    0.0000 C   0  0
   15.3120   -3.5350    0.0000 C   0  0  1  0  0  0
   14.6500   -4.0270    0.0000 C   0  0
   16.7320   -3.3710    0.0000 O   0  0
   13.8920   -3.6990    0.0000 O   0  0
   15.2170   -2.7150    0.0000 O   0  0
   17.4890   -3.6990    0.0000 P   0  0
   17.8160   -2.9420    0.0000 O   0  0
   17.1610   -4.4560    0.0000 O   0  0
   18.2460   -4.0270    0.0000 O   0  0
   18.9080   -3.5350    0.0000 C   0  0
   19.6650   -3.8630    0.0000 C   0  0
   20.3280   -3.3710    0.0000 N   0  0
   15.3120   -9.7640    0.0000 C   0  0
   15.2170   -8.9440    0.0000 C   0  0
   14.4600   -8.6160    0.0000 C   0  0
   14.3660   -7.7970    0.0000 C   0  0
   15.0280   -7.3050    0.0000 C   0  0
   14.9340   -6.4850    0.0000 C   0  0
   14.1760   -6.1580    0.0000 C   0  0
   13.5140   -6.6490    0.0000 C   0  0
   13.6090   -7.4690    0.0000 C   0  0
   12.9460   -7.9600    0.0000 C   0  0
   12.1890   -7.6330    0.0000 C   0  0
   11.5270   -8.1240    0.0000 C   0  0
   10.7700   -7.7970    0.0000 C   0  0
   10.6750   -6.9770    0.0000 C   0  0
    9.9180   -6.6490    0.0000 C   0  0
    9.8230   -5.8300    0.0000 C   0  0
   10.4860   -5.3380    0.0000 C   0  0
   10.3910   -4.5180    0.0000 C   0  0
   11.0540   -4.0270    0.0000 C   0  0
   11.8110   -4.3540    0.0000 C   0  0
   12.4730   -3.8630    0.0000 C   0  0
   13.2300   -4.1900    0.0000 C   0  0
   13.3250   -5.0100    0.0000 O   0  0
   14.4600   -2.3880    0.0000 C   0  0
   14.3660   -1.5680    0.0000 C   0  0
   15.0280   -1.0760    0.0000 C   0  0
   14.9340   -0.2570    0.0000 C   0  0
   15.5960    0.2350    0.0000 C   0  0
   15.5010    1.0550    0.0000 C   0  0
   16.1640    1.5460    0.0000 C   0  0
   16.0690    2.3660    0.0000 C   0  0
   16.7320    2.8580    0.0000 C   0  0
   16.6370    3.6770    0.0000 C   0  0
   17.2990    4.1690    0.0000 C   0  0
   18.0560    3.8410    0.0000 C   0  0
   18.1510    3.0220    0.0000 C   0  0
   17.4890    2.5300    0.0000 C   0  0
   17.5830    1.7100    0.0000 C   0  0
   16.9210    1.2180    0.0000 C   0  0
   17.0150    0.3990    0.0000 C   0  0
   16.3530   -0.0930    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Source_Id>
HMDB09710

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16374

> <Molecular_Formula>
C45H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.535941

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   16.3840   -3.6030    0.0000 C   0  0
   15.6270   -3.2750    0.0000 C   0  0  1  0  0  0
   14.9650   -3.7670    0.0000 C   0  0
   17.0460   -3.1110    0.0000 O   0  0
   14.2080   -3.4390    0.0000 O   0  0
   15.5320   -2.4560    0.0000 O   0  0
   17.8040   -3.4390    0.0000 P   0  0
   18.1310   -2.6820    0.0000 O   0  0
   17.4760   -4.1960    0.0000 O   0  0
   18.5610   -3.7670    0.0000 O   0  0
   19.2230   -3.2750    0.0000 C   0  0
   19.9800   -3.6030    0.0000 C   0  0
   20.6430   -3.1110    0.0000 N   0  0
   15.6270   -9.5040    0.0000 C   0  0
   15.5320   -8.6840    0.0000 C   0  0
   14.7750   -8.3560    0.0000 C   0  0
   14.6810   -7.5370    0.0000 C   0  0
   15.3430   -7.0450    0.0000 C   0  0
   15.2480   -6.2260    0.0000 C   0  0
   14.4910   -5.8980    0.0000 C   0  0
   13.8290   -6.3890    0.0000 C   0  0
   13.9240   -7.2090    0.0000 C   0  0
   13.2610   -7.7010    0.0000 C   0  0
   12.5040   -7.3730    0.0000 C   0  0
   11.8420   -7.8650    0.0000 C   0  0
   11.0850   -7.5370    0.0000 C   0  0
   10.9900   -6.7170    0.0000 C   0  0
   10.2330   -6.3890    0.0000 C   0  0
   10.1380   -5.5700    0.0000 C   0  0
   10.8010   -5.0780    0.0000 C   0  0
   10.7060   -4.2580    0.0000 C   0  0
   11.3680   -3.7670    0.0000 C   0  0
   12.1260   -4.0950    0.0000 C   0  0
   12.7880   -3.6030    0.0000 C   0  0
   13.5450   -3.9310    0.0000 C   0  0
   13.6400   -4.7500    0.0000 O   0  0
   14.7750   -2.1280    0.0000 C   0  0
   14.6810   -1.3080    0.0000 C   0  0
   15.3430   -0.8160    0.0000 C   0  0
   15.2480    0.0030    0.0000 C   0  0
   15.9110    0.4950    0.0000 C   0  0
   15.8160    1.3140    0.0000 C   0  0
   16.4790    1.8060    0.0000 C   0  0
   16.3840    2.6260    0.0000 C   0  0
   17.0460    3.1170    0.0000 C   0  0
   17.8040    2.7900    0.0000 C   0  0
   17.8980    1.9700    0.0000 C   0  0
   17.2360    1.4780    0.0000 C   0  0
   17.3300    0.6590    0.0000 C   0  0
   16.6680    0.1670    0.0000 C   0  0
   16.7630   -0.6520    0.0000 C   0  0
   16.1000   -1.1440    0.0000 C   0  0
   16.1950   -1.9640    0.0000 C   0  0
   16.9520   -2.2920    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 35  1  0
  6 37  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Source_Id>
HMDB09711

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
16375

> <Molecular_Formula>
C45H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.535941

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   47.6370  -10.6800    0.0000 C   0  0
   47.6370  -11.5050    0.0000 C   0  0  1  0  0  0
   46.9230  -11.9170    0.0000 C   0  0
   48.3520  -10.2670    0.0000 O   0  0
   46.2080  -11.5050    0.0000 O   0  0
   48.3520  -11.9170    0.0000 O   0  0
   48.3520   -9.4420    0.0000 P   0  0
   47.5270   -9.4420    0.0000 O   0  0
   49.1770   -9.4420    0.0000 O   0  0
   48.3520   -8.6170    0.0000 O   0  0
   49.0660   -8.2050    0.0000 C   0  0
   49.0660   -7.3800    0.0000 C   0  0
   49.7810   -6.9670    0.0000 N   0  0
   29.0610  -11.5050    0.0000 C   0  0
   29.7750  -11.9170    0.0000 C   0  0
   30.4900  -11.5050    0.0000 C   0  0
   31.2040  -11.9170    0.0000 C   0  0
   31.9190  -11.5050    0.0000 C   0  0
   32.6330  -11.9170    0.0000 C   0  0
   33.3480  -11.5050    0.0000 C   0  0
   34.0620  -11.9170    0.0000 C   0  0
   34.7770  -11.5050    0.0000 C   0  0
   35.4910  -11.9170    0.0000 C   0  0
   36.2060  -11.5050    0.0000 C   0  0
   36.9200  -11.9170    0.0000 C   0  0
   37.6350  -11.5050    0.0000 C   0  0
   38.3490  -11.9170    0.0000 C   0  0
   39.0640  -11.5050    0.0000 C   0  0
   39.7780  -11.9170    0.0000 C   0  0
   40.4920  -11.5050    0.0000 C   0  0
   41.2070  -11.9170    0.0000 C   0  0
   41.9210  -11.5050    0.0000 C   0  0
   42.6360  -11.9170    0.0000 C   0  0
   43.3500  -11.5050    0.0000 C   0  0
   44.0650  -11.9170    0.0000 C   0  0
   44.7790  -11.5050    0.0000 C   0  0
   45.4940  -11.9170    0.0000 C   0  0
   45.4940  -12.7420    0.0000 O   0  0
   58.3540  -11.9170    0.0000 C   0  0
   57.6400  -11.5050    0.0000 C   0  0
   56.9250  -11.9170    0.0000 C   0  0
   56.2110  -11.5050    0.0000 C   0  0
   55.4960  -11.9170    0.0000 C   0  0
   54.7820  -11.5050    0.0000 C   0  0
   54.0670  -11.9170    0.0000 C   0  0
   53.3530  -11.5050    0.0000 C   0  0
   52.6380  -11.9170    0.0000 C   0  0
   51.9240  -11.5050    0.0000 C   0  0
   51.2100  -11.9170    0.0000 C   0  0
   50.4950  -11.5050    0.0000 C   0  0
   49.7810  -11.9170    0.0000 C   0  0
   49.0660  -11.5050    0.0000 C   0  0
   49.0660  -10.6800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(24:0/14:0)

> <Source_Id>
HMDB09712

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
16376

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   48.2010    0.5080    0.0000 C   0  0
   48.2010    1.3340    0.0000 C   0  0  1  0  0  0
   47.4870    1.7460    0.0000 C   0  0
   47.4870    0.0960    0.0000 O   0  0
   46.7720    1.3340    0.0000 O   0  0
   48.9160    1.7460    0.0000 O   0  0
   47.4870   -0.7290    0.0000 P   0  0
   48.3120   -0.7290    0.0000 O   0  0
   46.6620   -0.7290    0.0000 O   0  0
   47.4870   -1.5540    0.0000 O   0  0
   46.7720   -1.9660    0.0000 C   0  0
   46.7720   -2.7920    0.0000 C   0  0
   46.0580   -3.2040    0.0000 N   0  0
   29.6250    1.3340    0.0000 C   0  0
   30.3390    1.7460    0.0000 C   0  0
   31.0540    1.3340    0.0000 C   0  0
   31.7680    1.7460    0.0000 C   0  0
   32.4830    1.3340    0.0000 C   0  0
   33.1970    1.7460    0.0000 C   0  0
   33.9120    1.3340    0.0000 C   0  0
   34.6260    1.7460    0.0000 C   0  0
   35.3410    1.3340    0.0000 C   0  0
   36.0550    1.7460    0.0000 C   0  0
   36.7700    1.3340    0.0000 C   0  0
   37.4840    1.7460    0.0000 C   0  0
   38.1980    1.3340    0.0000 C   0  0
   38.9130    1.7460    0.0000 C   0  0
   39.6270    1.3340    0.0000 C   0  0
   40.3420    1.7460    0.0000 C   0  0
   41.0560    1.3340    0.0000 C   0  0
   41.7710    1.7460    0.0000 C   0  0
   42.4850    1.3340    0.0000 C   0  0
   43.2000    1.7460    0.0000 C   0  0
   43.9140    1.3340    0.0000 C   0  0
   44.6290    1.7460    0.0000 C   0  0
   45.3430    1.3340    0.0000 C   0  0
   46.0580    1.7460    0.0000 C   0  0
   46.0580    2.5710    0.0000 O   0  0
   54.6310    4.2210    0.0000 C   0  0
   55.3460    3.8080    0.0000 C   0  0
   55.3460    2.9840    0.0000 C   0  0
   56.0600    2.5710    0.0000 C   0  0
   56.0600    1.7460    0.0000 C   0  0
   55.3460    1.3340    0.0000 C   0  0
   54.6310    1.7460    0.0000 C   0  0
   53.9170    1.3340    0.0000 C   0  0
   53.2020    1.7460    0.0000 C   0  0
   52.4880    1.3340    0.0000 C   0  0
   51.7730    1.7460    0.0000 C   0  0
   51.0590    1.3340    0.0000 C   0  0
   50.3440    1.7460    0.0000 C   0  0
   49.6300    1.3340    0.0000 C   0  0
   49.6300    0.5080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(24:0/14:1(9Z))

> <Source_Id>
HMDB09713

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16377

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   49.0320    1.0300    0.0000 C   0  0
   49.0320    1.8550    0.0000 C   0  0  1  0  0  0
   48.3180    2.2680    0.0000 C   0  0
   48.3180    0.6180    0.0000 O   0  0
   47.6030    1.8550    0.0000 O   0  0
   49.7470    2.2680    0.0000 O   0  0
   48.3180   -0.2080    0.0000 P   0  0
   49.1430   -0.2080    0.0000 O   0  0
   47.4930   -0.2080    0.0000 O   0  0
   48.3180   -1.0320    0.0000 O   0  0
   47.6030   -1.4450    0.0000 C   0  0
   47.6030   -2.2700    0.0000 C   0  0
   46.8890   -2.6820    0.0000 N   0  0
   30.4560    1.8550    0.0000 C   0  0
   31.1700    2.2680    0.0000 C   0  0
   31.8850    1.8550    0.0000 C   0  0
   32.5990    2.2680    0.0000 C   0  0
   33.3140    1.8550    0.0000 C   0  0
   34.0280    2.2680    0.0000 C   0  0
   34.7430    1.8550    0.0000 C   0  0
   35.4570    2.2680    0.0000 C   0  0
   36.1720    1.8550    0.0000 C   0  0
   36.8860    2.2680    0.0000 C   0  0
   37.6010    1.8550    0.0000 C   0  0
   38.3150    2.2680    0.0000 C   0  0
   39.0300    1.8550    0.0000 C   0  0
   39.7440    2.2680    0.0000 C   0  0
   40.4590    1.8550    0.0000 C   0  0
   41.1730    2.2680    0.0000 C   0  0
   41.8880    1.8550    0.0000 C   0  0
   42.6020    2.2680    0.0000 C   0  0
   43.3160    1.8550    0.0000 C   0  0
   44.0310    2.2680    0.0000 C   0  0
   44.7450    1.8550    0.0000 C   0  0
   45.4600    2.2680    0.0000 C   0  0
   46.1740    1.8550    0.0000 C   0  0
   46.8890    2.2680    0.0000 C   0  0
   46.8890    3.0920    0.0000 O   0  0
   60.4640    1.8550    0.0000 C   0  0
   59.7490    2.2680    0.0000 C   0  0
   59.0350    1.8550    0.0000 C   0  0
   58.3200    2.2680    0.0000 C   0  0
   57.6060    1.8550    0.0000 C   0  0
   56.8910    2.2680    0.0000 C   0  0
   56.1770    1.8550    0.0000 C   0  0
   55.4620    2.2680    0.0000 C   0  0
   54.7480    1.8550    0.0000 C   0  0
   54.0340    2.2680    0.0000 C   0  0
   53.3190    1.8550    0.0000 C   0  0
   52.6050    2.2680    0.0000 C   0  0
   51.8900    1.8550    0.0000 C   0  0
   51.1760    2.2680    0.0000 C   0  0
   50.4610    1.8550    0.0000 C   0  0
   50.4610    1.0300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
PE(24:0/15:0)

> <Source_Id>
HMDB09714

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
16378

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   47.8760  -10.9870    0.0000 C   0  0
   47.8760  -11.8120    0.0000 C   0  0  1  0  0  0
   47.1610  -12.2240    0.0000 C   0  0
   48.5900  -10.5740    0.0000 O   0  0
   46.4460  -11.8120    0.0000 O   0  0
   48.5900  -12.2240    0.0000 O   0  0
   48.5900   -9.7490    0.0000 P   0  0
   47.7650   -9.7490    0.0000 O   0  0
   49.4150   -9.7490    0.0000 O   0  0
   48.5900   -8.9240    0.0000 O   0  0
   49.3040   -8.5120    0.0000 C   0  0
   49.3040   -7.6870    0.0000 C   0  0
   50.0190   -7.2740    0.0000 N   0  0
   29.2990  -11.8120    0.0000 C   0  0
   30.0140  -12.2240    0.0000 C   0  0
   30.7280  -11.8120    0.0000 C   0  0
   31.4430  -12.2240    0.0000 C   0  0
   32.1570  -11.8120    0.0000 C   0  0
   32.8720  -12.2240    0.0000 C   0  0
   33.5860  -11.8120    0.0000 C   0  0
   34.3000  -12.2240    0.0000 C   0  0
   35.0150  -11.8120    0.0000 C   0  0
   35.7300  -12.2240    0.0000 C   0  0
   36.4440  -11.8120    0.0000 C   0  0
   37.1580  -12.2240    0.0000 C   0  0
   37.8730  -11.8120    0.0000 C   0  0
   38.5870  -12.2240    0.0000 C   0  0
   39.3020  -11.8120    0.0000 C   0  0
   40.0160  -12.2240    0.0000 C   0  0
   40.7310  -11.8120    0.0000 C   0  0
   41.4450  -12.2240    0.0000 C   0  0
   42.1600  -11.8120    0.0000 C   0  0
   42.8740  -12.2240    0.0000 C   0  0
   43.5890  -11.8120    0.0000 C   0  0
   44.3030  -12.2240    0.0000 C   0  0
   45.0180  -11.8120    0.0000 C   0  0
   45.7320  -12.2240    0.0000 C   0  0
   45.7320  -13.0490    0.0000 O   0  0
   60.0220  -12.2240    0.0000 C   0  0
   59.3070  -11.8120    0.0000 C   0  0
   58.5920  -12.2240    0.0000 C   0  0
   57.8780  -11.8120    0.0000 C   0  0
   57.1640  -12.2240    0.0000 C   0  0
   56.4490  -11.8120    0.0000 C   0  0
   55.7350  -12.2240    0.0000 C   0  0
   55.0200  -11.8120    0.0000 C   0  0
   54.3060  -12.2240    0.0000 C   0  0
   53.5910  -11.8120    0.0000 C   0  0
   52.8770  -12.2240    0.0000 C   0  0
   52.1620  -11.8120    0.0000 C   0  0
   51.4480  -12.2240    0.0000 C   0  0
   50.7330  -11.8120    0.0000 C   0  0
   50.0190  -12.2240    0.0000 C   0  0
   49.3040  -11.8120    0.0000 C   0  0
   49.3040  -10.9870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(24:0/16:0)

> <Source_Id>
HMDB09715

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16379

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   48.2140    0.7720    0.0000 C   0  0
   48.2140    1.5970    0.0000 C   0  0  1  0  0  0
   47.5000    2.0100    0.0000 C   0  0
   47.5000    0.3600    0.0000 O   0  0
   46.7850    1.5970    0.0000 O   0  0
   48.9290    2.0100    0.0000 O   0  0
   47.5000   -0.4650    0.0000 P   0  0
   48.3250   -0.4650    0.0000 O   0  0
   46.6750   -0.4650    0.0000 O   0  0
   47.5000   -1.2900    0.0000 O   0  0
   46.7850   -1.7030    0.0000 C   0  0
   46.7850   -2.5280    0.0000 C   0  0
   46.0710   -2.9400    0.0000 N   0  0
   29.6380    1.5970    0.0000 C   0  0
   30.3520    2.0100    0.0000 C   0  0
   31.0670    1.5970    0.0000 C   0  0
   31.7810    2.0100    0.0000 C   0  0
   32.4960    1.5970    0.0000 C   0  0
   33.2100    2.0100    0.0000 C   0  0
   33.9250    1.5970    0.0000 C   0  0
   34.6390    2.0100    0.0000 C   0  0
   35.3540    1.5970    0.0000 C   0  0
   36.0680    2.0100    0.0000 C   0  0
   36.7830    1.5970    0.0000 C   0  0
   37.4970    2.0100    0.0000 C   0  0
   38.2120    1.5970    0.0000 C   0  0
   38.9260    2.0100    0.0000 C   0  0
   39.6410    1.5970    0.0000 C   0  0
   40.3550    2.0100    0.0000 C   0  0
   41.0700    1.5970    0.0000 C   0  0
   41.7840    2.0100    0.0000 C   0  0
   42.4980    1.5970    0.0000 C   0  0
   43.2130    2.0100    0.0000 C   0  0
   43.9270    1.5970    0.0000 C   0  0
   44.6420    2.0100    0.0000 C   0  0
   45.3560    1.5970    0.0000 C   0  0
   46.0710    2.0100    0.0000 C   0  0
   46.0710    2.8350    0.0000 O   0  0
   53.9300    5.7220    0.0000 C   0  0
   54.6440    5.3100    0.0000 C   0  0
   54.6440    4.4850    0.0000 C   0  0
   55.3590    4.0720    0.0000 C   0  0
   55.3590    3.2470    0.0000 C   0  0
   56.0730    2.8350    0.0000 C   0  0
   56.0730    2.0100    0.0000 C   0  0
   55.3590    1.5970    0.0000 C   0  0
   54.6440    2.0100    0.0000 C   0  0
   53.9300    1.5970    0.0000 C   0  0
   53.2160    2.0100    0.0000 C   0  0
   52.5010    1.5970    0.0000 C   0  0
   51.7870    2.0100    0.0000 C   0  0
   51.0720    1.5970    0.0000 C   0  0
   50.3580    2.0100    0.0000 C   0  0
   49.6430    1.5970    0.0000 C   0  0
   49.6430    0.7720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(24:0/16:1(9Z))

> <Source_Id>
HMDB09716

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16380

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.0910  -11.2970    0.0000 C   0  0
   48.0910  -12.1220    0.0000 C   0  0  1  0  0  0
   47.3760  -12.5350    0.0000 C   0  0
   48.8050  -10.8850    0.0000 O   0  0
   46.6620  -12.1220    0.0000 O   0  0
   48.8050  -12.5350    0.0000 O   0  0
   48.8050  -10.0600    0.0000 P   0  0
   47.9800  -10.0600    0.0000 O   0  0
   49.6300  -10.0600    0.0000 O   0  0
   48.8050   -9.2350    0.0000 O   0  0
   49.5200   -8.8220    0.0000 C   0  0
   49.5200   -7.9970    0.0000 C   0  0
   50.2340   -7.5850    0.0000 N   0  0
   29.5140  -12.1220    0.0000 C   0  0
   30.2290  -12.5350    0.0000 C   0  0
   30.9430  -12.1220    0.0000 C   0  0
   31.6580  -12.5350    0.0000 C   0  0
   32.3720  -12.1220    0.0000 C   0  0
   33.0870  -12.5350    0.0000 C   0  0
   33.8010  -12.1220    0.0000 C   0  0
   34.5160  -12.5350    0.0000 C   0  0
   35.2300  -12.1220    0.0000 C   0  0
   35.9450  -12.5350    0.0000 C   0  0
   36.6590  -12.1220    0.0000 C   0  0
   37.3740  -12.5350    0.0000 C   0  0
   38.0880  -12.1220    0.0000 C   0  0
   38.8030  -12.5350    0.0000 C   0  0
   39.5170  -12.1220    0.0000 C   0  0
   40.2320  -12.5350    0.0000 C   0  0
   40.9460  -12.1220    0.0000 C   0  0
   41.6600  -12.5350    0.0000 C   0  0
   42.3750  -12.1220    0.0000 C   0  0
   43.0890  -12.5350    0.0000 C   0  0
   43.8040  -12.1220    0.0000 C   0  0
   44.5180  -12.5350    0.0000 C   0  0
   45.2330  -12.1220    0.0000 C   0  0
   45.9470  -12.5350    0.0000 C   0  0
   45.9470  -13.3600    0.0000 O   0  0
   61.6660  -12.5350    0.0000 C   0  0
   60.9510  -12.1220    0.0000 C   0  0
   60.2370  -12.5350    0.0000 C   0  0
   59.5220  -12.1220    0.0000 C   0  0
   58.8080  -12.5350    0.0000 C   0  0
   58.0930  -12.1220    0.0000 C   0  0
   57.3790  -12.5350    0.0000 C   0  0
   56.6640  -12.1220    0.0000 C   0  0
   55.9500  -12.5350    0.0000 C   0  0
   55.2350  -12.1220    0.0000 C   0  0
   54.5210  -12.5350    0.0000 C   0  0
   53.8060  -12.1220    0.0000 C   0  0
   53.0920  -12.5350    0.0000 C   0  0
   52.3780  -12.1220    0.0000 C   0  0
   51.6630  -12.5350    0.0000 C   0  0
   50.9490  -12.1220    0.0000 C   0  0
   50.2340  -12.5350    0.0000 C   0  0
   49.5200  -12.1220    0.0000 C   0  0
   49.5200  -11.2970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:0)

> <Source_Id>
HMDB09717

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
16381

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.4550    1.0300    0.0000 C   0  0
   48.4550    1.8550    0.0000 C   0  0  1  0  0  0
   47.7400    2.2670    0.0000 C   0  0
   47.7400    0.6170    0.0000 O   0  0
   47.0260    1.8550    0.0000 O   0  0
   49.1690    2.2670    0.0000 O   0  0
   47.7400   -0.2080    0.0000 P   0  0
   48.5650   -0.2080    0.0000 O   0  0
   46.9150   -0.2080    0.0000 O   0  0
   47.7400   -1.0330    0.0000 O   0  0
   47.0260   -1.4450    0.0000 C   0  0
   47.0260   -2.2700    0.0000 C   0  0
   46.3110   -2.6830    0.0000 N   0  0
   29.8780    1.8550    0.0000 C   0  0
   30.5930    2.2670    0.0000 C   0  0
   31.3070    1.8550    0.0000 C   0  0
   32.0220    2.2670    0.0000 C   0  0
   32.7360    1.8550    0.0000 C   0  0
   33.4510    2.2670    0.0000 C   0  0
   34.1650    1.8550    0.0000 C   0  0
   34.8800    2.2670    0.0000 C   0  0
   35.5940    1.8550    0.0000 C   0  0
   36.3090    2.2670    0.0000 C   0  0
   37.0230    1.8550    0.0000 C   0  0
   37.7380    2.2670    0.0000 C   0  0
   38.4520    1.8550    0.0000 C   0  0
   39.1660    2.2670    0.0000 C   0  0
   39.8810    1.8550    0.0000 C   0  0
   40.5960    2.2670    0.0000 C   0  0
   41.3100    1.8550    0.0000 C   0  0
   42.0240    2.2670    0.0000 C   0  0
   42.7390    1.8550    0.0000 C   0  0
   43.4530    2.2670    0.0000 C   0  0
   44.1680    1.8550    0.0000 C   0  0
   44.8820    2.2670    0.0000 C   0  0
   45.5970    1.8550    0.0000 C   0  0
   46.3110    2.2670    0.0000 C   0  0
   46.3110    3.0920    0.0000 O   0  0
   55.5990    5.9800    0.0000 C   0  0
   56.3140    5.5670    0.0000 C   0  0
   56.3140    4.7420    0.0000 C   0  0
   57.0280    4.3300    0.0000 C   0  0
   57.0280    3.5050    0.0000 C   0  0
   57.7430    3.0920    0.0000 C   0  0
   57.7430    2.2670    0.0000 C   0  0
   57.0280    1.8550    0.0000 C   0  0
   56.3140    2.2670    0.0000 C   0  0
   55.5990    1.8550    0.0000 C   0  0
   54.8850    2.2670    0.0000 C   0  0
   54.1700    1.8550    0.0000 C   0  0
   53.4560    2.2670    0.0000 C   0  0
   52.7420    1.8550    0.0000 C   0  0
   52.0270    2.2670    0.0000 C   0  0
   51.3120    1.8550    0.0000 C   0  0
   50.5980    2.2670    0.0000 C   0  0
   49.8840    1.8550    0.0000 C   0  0
   49.8840    1.0300    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:1(11Z))

> <Source_Id>
HMDB09718

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16382

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.1350    1.0420    0.0000 C   0  0
   48.1350    1.8670    0.0000 C   0  0  1  0  0  0
   47.4200    2.2800    0.0000 C   0  0
   47.4200    0.6300    0.0000 O   0  0
   46.7060    1.8670    0.0000 O   0  0
   48.8490    2.2800    0.0000 O   0  0
   47.4200   -0.1950    0.0000 P   0  0
   48.2450   -0.1950    0.0000 O   0  0
   46.5950   -0.1950    0.0000 O   0  0
   47.4200   -1.0200    0.0000 O   0  0
   46.7060   -1.4330    0.0000 C   0  0
   46.7060   -2.2580    0.0000 C   0  0
   45.9910   -2.6700    0.0000 N   0  0
   29.5580    1.8670    0.0000 C   0  0
   30.2730    2.2800    0.0000 C   0  0
   30.9870    1.8670    0.0000 C   0  0
   31.7020    2.2800    0.0000 C   0  0
   32.4160    1.8670    0.0000 C   0  0
   33.1310    2.2800    0.0000 C   0  0
   33.8450    1.8670    0.0000 C   0  0
   34.5600    2.2800    0.0000 C   0  0
   35.2740    1.8670    0.0000 C   0  0
   35.9890    2.2800    0.0000 C   0  0
   36.7030    1.8670    0.0000 C   0  0
   37.4180    2.2800    0.0000 C   0  0
   38.1320    1.8670    0.0000 C   0  0
   38.8460    2.2800    0.0000 C   0  0
   39.5610    1.8670    0.0000 C   0  0
   40.2750    2.2800    0.0000 C   0  0
   40.9900    1.8670    0.0000 C   0  0
   41.7040    2.2800    0.0000 C   0  0
   42.4190    1.8670    0.0000 C   0  0
   43.1330    2.2800    0.0000 C   0  0
   43.8480    1.8670    0.0000 C   0  0
   44.5620    2.2800    0.0000 C   0  0
   45.2770    1.8670    0.0000 C   0  0
   45.9910    2.2800    0.0000 C   0  0
   45.9910    3.1050    0.0000 O   0  0
   53.1360    7.2300    0.0000 C   0  0
   53.8500    6.8170    0.0000 C   0  0
   53.8500    5.9920    0.0000 C   0  0
   54.5650    5.5800    0.0000 C   0  0
   54.5650    4.7550    0.0000 C   0  0
   55.2790    4.3420    0.0000 C   0  0
   55.2790    3.5170    0.0000 C   0  0
   55.9940    3.1050    0.0000 C   0  0
   55.9940    2.2800    0.0000 C   0  0
   55.2790    1.8670    0.0000 C   0  0
   54.5650    2.2800    0.0000 C   0  0
   53.8500    1.8670    0.0000 C   0  0
   53.1360    2.2800    0.0000 C   0  0
   52.4210    1.8670    0.0000 C   0  0
   51.7070    2.2800    0.0000 C   0  0
   50.9920    1.8670    0.0000 C   0  0
   50.2780    2.2800    0.0000 C   0  0
   49.5640    1.8670    0.0000 C   0  0
   49.5640    1.0420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:1(9Z))
LMGP02010294

> <Source_Id>
HMDB09719
LMGP02010294

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(24:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16383

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.2840    0.9810    0.0000 C   0  0
   48.2840    1.8060    0.0000 C   0  0  1  0  0  0
   47.5700    2.2180    0.0000 C   0  0
   47.5700    0.5680    0.0000 O   0  0
   46.8550    1.8060    0.0000 O   0  0
   48.9980    2.2180    0.0000 O   0  0
   47.5700   -0.2570    0.0000 P   0  0
   48.3940   -0.2570    0.0000 O   0  0
   46.7440   -0.2570    0.0000 O   0  0
   47.5700   -1.0820    0.0000 O   0  0
   46.8550   -1.4940    0.0000 C   0  0
   46.8550   -2.3190    0.0000 C   0  0
   46.1400   -2.7320    0.0000 N   0  0
   29.7080    1.8060    0.0000 C   0  0
   30.4220    2.2180    0.0000 C   0  0
   31.1370    1.8060    0.0000 C   0  0
   31.8510    2.2180    0.0000 C   0  0
   32.5660    1.8060    0.0000 C   0  0
   33.2800    2.2180    0.0000 C   0  0
   33.9940    1.8060    0.0000 C   0  0
   34.7090    2.2180    0.0000 C   0  0
   35.4240    1.8060    0.0000 C   0  0
   36.1380    2.2180    0.0000 C   0  0
   36.8520    1.8060    0.0000 C   0  0
   37.5670    2.2180    0.0000 C   0  0
   38.2810    1.8060    0.0000 C   0  0
   38.9960    2.2180    0.0000 C   0  0
   39.7100    1.8060    0.0000 C   0  0
   40.4250    2.2180    0.0000 C   0  0
   41.1390    1.8060    0.0000 C   0  0
   41.8540    2.2180    0.0000 C   0  0
   42.5680    1.8060    0.0000 C   0  0
   43.2830    2.2180    0.0000 C   0  0
   43.9970    1.8060    0.0000 C   0  0
   44.7120    2.2180    0.0000 C   0  0
   45.4260    1.8060    0.0000 C   0  0
   46.1400    2.2180    0.0000 C   0  0
   46.1400    3.0430    0.0000 O   0  0
   53.2850    4.6930    0.0000 C   0  0
   54.0000    4.2810    0.0000 C   0  0
   54.7140    4.6930    0.0000 C   0  0
   55.4290    4.2810    0.0000 C   0  0
   56.1430    4.6930    0.0000 C   0  0
   56.8580    4.2810    0.0000 C   0  0
   56.8580    3.4560    0.0000 C   0  0
   56.1430    3.0430    0.0000 C   0  0
   56.1430    2.2180    0.0000 C   0  0
   55.4290    1.8060    0.0000 C   0  0
   54.7140    2.2180    0.0000 C   0  0
   54.0000    1.8060    0.0000 C   0  0
   53.2850    2.2180    0.0000 C   0  0
   52.5710    1.8060    0.0000 C   0  0
   51.8560    2.2180    0.0000 C   0  0
   51.1420    1.8060    0.0000 C   0  0
   50.4270    2.2180    0.0000 C   0  0
   49.7130    1.8060    0.0000 C   0  0
   49.7130    0.9810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09720

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16384

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   47.0000  -10.8380    0.0000 C   0  0
   47.0000  -11.6630    0.0000 C   0  0  1  0  0  0
   46.2860  -12.0760    0.0000 C   0  0
   47.7150  -10.4260    0.0000 O   0  0
   45.5720  -11.6630    0.0000 O   0  0
   47.7150  -12.0760    0.0000 O   0  0
   47.7150   -9.6000    0.0000 P   0  0
   46.8900   -9.6000    0.0000 O   0  0
   48.5400   -9.6000    0.0000 O   0  0
   47.7150   -8.7760    0.0000 O   0  0
   48.4290   -8.3630    0.0000 C   0  0
   48.4290   -7.5380    0.0000 C   0  0
   49.1440   -7.1260    0.0000 N   0  0
   28.4240  -11.6630    0.0000 C   0  0
   29.1390  -12.0760    0.0000 C   0  0
   29.8530  -11.6630    0.0000 C   0  0
   30.5680  -12.0760    0.0000 C   0  0
   31.2820  -11.6630    0.0000 C   0  0
   31.9970  -12.0760    0.0000 C   0  0
   32.7110  -11.6630    0.0000 C   0  0
   33.4260  -12.0760    0.0000 C   0  0
   34.1400  -11.6630    0.0000 C   0  0
   34.8540  -12.0760    0.0000 C   0  0
   35.5690  -11.6630    0.0000 C   0  0
   36.2830  -12.0760    0.0000 C   0  0
   36.9980  -11.6630    0.0000 C   0  0
   37.7120  -12.0760    0.0000 C   0  0
   38.4270  -11.6630    0.0000 C   0  0
   39.1410  -12.0760    0.0000 C   0  0
   39.8560  -11.6630    0.0000 C   0  0
   40.5700  -12.0760    0.0000 C   0  0
   41.2850  -11.6630    0.0000 C   0  0
   41.9990  -12.0760    0.0000 C   0  0
   42.7140  -11.6630    0.0000 C   0  0
   43.4280  -12.0760    0.0000 C   0  0
   44.1430  -11.6630    0.0000 C   0  0
   44.8570  -12.0760    0.0000 C   0  0
   44.8570  -12.9000    0.0000 O   0  0
   49.8580  -10.8380    0.0000 C   0  0
   50.5730  -10.4260    0.0000 C   0  0
   50.5730   -9.6000    0.0000 C   0  0
   51.2870   -9.1880    0.0000 C   0  0
   51.2870   -8.3630    0.0000 C   0  0
   52.0020   -7.9500    0.0000 C   0  0
   52.7160   -8.3630    0.0000 C   0  0
   52.7160   -9.1880    0.0000 C   0  0
   53.4310   -9.6000    0.0000 C   0  0
   53.4310  -10.4260    0.0000 C   0  0
   52.7160  -10.8380    0.0000 C   0  0
   52.7160  -11.6630    0.0000 C   0  0
   52.0020  -12.0760    0.0000 C   0  0
   51.2870  -11.6630    0.0000 C   0  0
   50.5730  -12.0760    0.0000 C   0  0
   49.8580  -11.6630    0.0000 C   0  0
   49.1440  -12.0760    0.0000 C   0  0
   48.4290  -11.6630    0.0000 C   0  0
   48.4290  -10.8380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09721

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16385

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.2350   -0.2540    0.0000 C   0  0
   48.2350    0.5710    0.0000 C   0  0  1  0  0  0
   47.5200    0.9840    0.0000 C   0  0
   47.5200   -0.6660    0.0000 O   0  0
   46.8060    0.5710    0.0000 O   0  0
   48.9490    0.9840    0.0000 O   0  0
   47.5200   -1.4910    0.0000 P   0  0
   48.3450   -1.4910    0.0000 O   0  0
   46.6950   -1.4910    0.0000 O   0  0
   47.5200   -2.3160    0.0000 O   0  0
   46.8060   -2.7290    0.0000 C   0  0
   46.8060   -3.5540    0.0000 C   0  0
   46.0910   -3.9660    0.0000 N   0  0
   29.6590    0.5710    0.0000 C   0  0
   30.3730    0.9840    0.0000 C   0  0
   31.0880    0.5710    0.0000 C   0  0
   31.8020    0.9840    0.0000 C   0  0
   32.5160    0.5710    0.0000 C   0  0
   33.2310    0.9840    0.0000 C   0  0
   33.9450    0.5710    0.0000 C   0  0
   34.6600    0.9840    0.0000 C   0  0
   35.3740    0.5710    0.0000 C   0  0
   36.0890    0.9840    0.0000 C   0  0
   36.8030    0.5710    0.0000 C   0  0
   37.5180    0.9840    0.0000 C   0  0
   38.2320    0.5710    0.0000 C   0  0
   38.9470    0.9840    0.0000 C   0  0
   39.6610    0.5710    0.0000 C   0  0
   40.3760    0.9840    0.0000 C   0  0
   41.0900    0.5710    0.0000 C   0  0
   41.8050    0.9840    0.0000 C   0  0
   42.5190    0.5710    0.0000 C   0  0
   43.2340    0.9840    0.0000 C   0  0
   43.9480    0.5710    0.0000 C   0  0
   44.6620    0.9840    0.0000 C   0  0
   45.3770    0.5710    0.0000 C   0  0
   46.0910    0.9840    0.0000 C   0  0
   46.0910    1.8090    0.0000 O   0  0
   53.9510    4.6960    0.0000 C   0  0
   54.6650    4.2840    0.0000 C   0  0
   55.3800    4.6960    0.0000 C   0  0
   56.0940    4.2840    0.0000 C   0  0
   56.0940    3.4590    0.0000 C   0  0
   56.8080    3.0460    0.0000 C   0  0
   56.8080    2.2210    0.0000 C   0  0
   56.0940    1.8090    0.0000 C   0  0
   56.0940    0.9840    0.0000 C   0  0
   55.3800    0.5710    0.0000 C   0  0
   54.6650    0.9840    0.0000 C   0  0
   53.9510    0.5710    0.0000 C   0  0
   53.2360    0.9840    0.0000 C   0  0
   52.5220    0.5710    0.0000 C   0  0
   51.8070    0.9840    0.0000 C   0  0
   51.0930    0.5710    0.0000 C   0  0
   50.3780    0.9840    0.0000 C   0  0
   49.6640    0.5710    0.0000 C   0  0
   49.6640   -0.2540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09722

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16386

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   46.9510  -12.0580    0.0000 C   0  0
   46.9510  -12.8830    0.0000 C   0  0  1  0  0  0
   46.2370  -13.2960    0.0000 C   0  0
   47.6660  -11.6460    0.0000 O   0  0
   45.5220  -12.8830    0.0000 O   0  0
   47.6660  -13.2960    0.0000 O   0  0
   47.6660  -10.8210    0.0000 P   0  0
   46.8410  -10.8210    0.0000 O   0  0
   48.4910  -10.8210    0.0000 O   0  0
   47.6660   -9.9960    0.0000 O   0  0
   48.3800   -9.5830    0.0000 C   0  0
   48.3800   -8.7580    0.0000 C   0  0
   49.0950   -8.3460    0.0000 N   0  0
   28.3750  -12.8830    0.0000 C   0  0
   29.0900  -13.2960    0.0000 C   0  0
   29.8040  -12.8830    0.0000 C   0  0
   30.5180  -13.2960    0.0000 C   0  0
   31.2330  -12.8830    0.0000 C   0  0
   31.9480  -13.2960    0.0000 C   0  0
   32.6620  -12.8830    0.0000 C   0  0
   33.3760  -13.2960    0.0000 C   0  0
   34.0910  -12.8830    0.0000 C   0  0
   34.8050  -13.2960    0.0000 C   0  0
   35.5200  -12.8830    0.0000 C   0  0
   36.2340  -13.2960    0.0000 C   0  0
   36.9490  -12.8830    0.0000 C   0  0
   37.6630  -13.2960    0.0000 C   0  0
   38.3780  -12.8830    0.0000 C   0  0
   39.0920  -13.2960    0.0000 C   0  0
   39.8070  -12.8830    0.0000 C   0  0
   40.5210  -13.2960    0.0000 C   0  0
   41.2360  -12.8830    0.0000 C   0  0
   41.9500  -13.2960    0.0000 C   0  0
   42.6650  -12.8830    0.0000 C   0  0
   43.3790  -13.2960    0.0000 C   0  0
   44.0940  -12.8830    0.0000 C   0  0
   44.8080  -13.2960    0.0000 C   0  0
   44.8080  -14.1210    0.0000 O   0  0
   49.0950  -10.8210    0.0000 C   0  0
   49.8090  -10.4080    0.0000 C   0  0
   49.8090   -9.5830    0.0000 C   0  0
   50.5240   -9.1710    0.0000 C   0  0
   51.2380   -9.5830    0.0000 C   0  0
   51.9530   -9.1710    0.0000 C   0  0
   52.6670   -9.5830    0.0000 C   0  0
   52.6670  -10.4080    0.0000 C   0  0
   53.3820  -10.8210    0.0000 C   0  0
   53.3820  -11.6460    0.0000 C   0  0
   52.6670  -12.0580    0.0000 C   0  0
   52.6670  -12.8830    0.0000 C   0  0
   51.9530  -13.2960    0.0000 C   0  0
   51.2380  -12.8830    0.0000 C   0  0
   50.5240  -13.2960    0.0000 C   0  0
   49.8090  -12.8830    0.0000 C   0  0
   49.0950  -13.2960    0.0000 C   0  0
   48.3800  -12.8830    0.0000 C   0  0
   48.3800  -12.0580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:0/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09723

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16387

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   48.2850  -11.6110    0.0000 C   0  0
   48.2850  -12.4360    0.0000 C   0  0  1  0  0  0
   47.5710  -12.8480    0.0000 C   0  0
   49.0000  -11.1980    0.0000 O   0  0
   46.8560  -12.4360    0.0000 O   0  0
   49.0000  -12.8480    0.0000 O   0  0
   49.0000  -10.3740    0.0000 P   0  0
   48.1750  -10.3740    0.0000 O   0  0
   49.8250  -10.3740    0.0000 O   0  0
   49.0000   -9.5480    0.0000 O   0  0
   49.7140   -9.1360    0.0000 C   0  0
   49.7140   -8.3110    0.0000 C   0  0
   50.4290   -7.8980    0.0000 N   0  0
   29.7090  -12.4360    0.0000 C   0  0
   30.4230  -12.8480    0.0000 C   0  0
   31.1380  -12.4360    0.0000 C   0  0
   31.8520  -12.8480    0.0000 C   0  0
   32.5670  -12.4360    0.0000 C   0  0
   33.2810  -12.8480    0.0000 C   0  0
   33.9960  -12.4360    0.0000 C   0  0
   34.7100  -12.8480    0.0000 C   0  0
   35.4250  -12.4360    0.0000 C   0  0
   36.1390  -12.8480    0.0000 C   0  0
   36.8540  -12.4360    0.0000 C   0  0
   37.5680  -12.8480    0.0000 C   0  0
   38.2830  -12.4360    0.0000 C   0  0
   38.9970  -12.8480    0.0000 C   0  0
   39.7120  -12.4360    0.0000 C   0  0
   40.4260  -12.8480    0.0000 C   0  0
   41.1400  -12.4360    0.0000 C   0  0
   41.8550  -12.8480    0.0000 C   0  0
   42.5690  -12.4360    0.0000 C   0  0
   43.2840  -12.8480    0.0000 C   0  0
   43.9980  -12.4360    0.0000 C   0  0
   44.7130  -12.8480    0.0000 C   0  0
   45.4270  -12.4360    0.0000 C   0  0
   46.1420  -12.8480    0.0000 C   0  0
   46.1420  -13.6740    0.0000 O   0  0
   63.2890  -12.8480    0.0000 C   0  0
   62.5750  -12.4360    0.0000 C   0  0
   61.8600  -12.8480    0.0000 C   0  0
   61.1460  -12.4360    0.0000 C   0  0
   60.4310  -12.8480    0.0000 C   0  0
   59.7170  -12.4360    0.0000 C   0  0
   59.0020  -12.8480    0.0000 C   0  0
   58.2880  -12.4360    0.0000 C   0  0
   57.5730  -12.8480    0.0000 C   0  0
   56.8590  -12.4360    0.0000 C   0  0
   56.1440  -12.8480    0.0000 C   0  0
   55.4300  -12.4360    0.0000 C   0  0
   54.7150  -12.8480    0.0000 C   0  0
   54.0010  -12.4360    0.0000 C   0  0
   53.2860  -12.8480    0.0000 C   0  0
   52.5720  -12.4360    0.0000 C   0  0
   51.8580  -12.8480    0.0000 C   0  0
   51.1430  -12.4360    0.0000 C   0  0
   50.4290  -12.8480    0.0000 C   0  0
   49.7140  -12.4360    0.0000 C   0  0
   49.7140  -11.6110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:0)
LMGP02010167

> <Source_Id>
HMDB09724
LMGP02010167

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(24:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
16388

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   48.3630    1.3060    0.0000 C   0  0
   48.3630    2.1310    0.0000 C   0  0  1  0  0  0
   47.6490    2.5440    0.0000 C   0  0
   47.6490    0.8940    0.0000 O   0  0
   46.9340    2.1310    0.0000 O   0  0
   49.0780    2.5440    0.0000 O   0  0
   47.6490    0.0690    0.0000 P   0  0
   48.4740    0.0690    0.0000 O   0  0
   46.8240    0.0690    0.0000 O   0  0
   47.6490   -0.7560    0.0000 O   0  0
   46.9340   -1.1690    0.0000 C   0  0
   46.9340   -1.9940    0.0000 C   0  0
   46.2200   -2.4060    0.0000 N   0  0
   29.7870    2.1310    0.0000 C   0  0
   30.5020    2.5440    0.0000 C   0  0
   31.2160    2.1310    0.0000 C   0  0
   31.9300    2.5440    0.0000 C   0  0
   32.6450    2.1310    0.0000 C   0  0
   33.3590    2.5440    0.0000 C   0  0
   34.0740    2.1310    0.0000 C   0  0
   34.7880    2.5440    0.0000 C   0  0
   35.5030    2.1310    0.0000 C   0  0
   36.2170    2.5440    0.0000 C   0  0
   36.9320    2.1310    0.0000 C   0  0
   37.6460    2.5440    0.0000 C   0  0
   38.3610    2.1310    0.0000 C   0  0
   39.0750    2.5440    0.0000 C   0  0
   39.7900    2.1310    0.0000 C   0  0
   40.5040    2.5440    0.0000 C   0  0
   41.2180    2.1310    0.0000 C   0  0
   41.9330    2.5440    0.0000 C   0  0
   42.6480    2.1310    0.0000 C   0  0
   43.3620    2.5440    0.0000 C   0  0
   44.0760    2.1310    0.0000 C   0  0
   44.7910    2.5440    0.0000 C   0  0
   45.5050    2.1310    0.0000 C   0  0
   46.2200    2.5440    0.0000 C   0  0
   46.2200    3.3690    0.0000 O   0  0
   54.7940    7.4940    0.0000 C   0  0
   55.5080    7.0810    0.0000 C   0  0
   55.5080    6.2560    0.0000 C   0  0
   56.2220    5.8440    0.0000 C   0  0
   56.2220    5.0190    0.0000 C   0  0
   56.9370    4.6060    0.0000 C   0  0
   56.9370    3.7810    0.0000 C   0  0
   57.6510    3.3690    0.0000 C   0  0
   57.6510    2.5440    0.0000 C   0  0
   56.9370    2.1310    0.0000 C   0  0
   56.2220    2.5440    0.0000 C   0  0
   55.5080    2.1310    0.0000 C   0  0
   54.7940    2.5440    0.0000 C   0  0
   54.0790    2.1310    0.0000 C   0  0
   53.3640    2.5440    0.0000 C   0  0
   52.6500    2.1310    0.0000 C   0  0
   51.9360    2.5440    0.0000 C   0  0
   51.2210    2.1310    0.0000 C   0  0
   50.5070    2.5440    0.0000 C   0  0
   49.7920    2.1310    0.0000 C   0  0
   49.7920    1.3060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:1(11Z))
LMGP02010295

> <Source_Id>
HMDB09725
LMGP02010295

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE(24:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16389

> <Molecular_Formula>
C49H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   48.5080    1.2460    0.0000 C   0  0
   48.5080    2.0720    0.0000 C   0  0  1  0  0  0
   47.7930    2.4840    0.0000 C   0  0
   47.7930    0.8340    0.0000 O   0  0
   47.0790    2.0720    0.0000 O   0  0
   49.2220    2.4840    0.0000 O   0  0
   47.7930    0.0090    0.0000 P   0  0
   48.6180    0.0090    0.0000 O   0  0
   46.9680    0.0090    0.0000 O   0  0
   47.7930   -0.8160    0.0000 O   0  0
   47.0790   -1.2280    0.0000 C   0  0
   47.0790   -2.0540    0.0000 C   0  0
   46.3640   -2.4660    0.0000 N   0  0
   29.9310    2.0720    0.0000 C   0  0
   30.6460    2.4840    0.0000 C   0  0
   31.3600    2.0720    0.0000 C   0  0
   32.0750    2.4840    0.0000 C   0  0
   32.7890    2.0720    0.0000 C   0  0
   33.5040    2.4840    0.0000 C   0  0
   34.2180    2.0720    0.0000 C   0  0
   34.9330    2.4840    0.0000 C   0  0
   35.6470    2.0720    0.0000 C   0  0
   36.3620    2.4840    0.0000 C   0  0
   37.0760    2.0720    0.0000 C   0  0
   37.7900    2.4840    0.0000 C   0  0
   38.5050    2.0720    0.0000 C   0  0
   39.2200    2.4840    0.0000 C   0  0
   39.9340    2.0720    0.0000 C   0  0
   40.6480    2.4840    0.0000 C   0  0
   41.3630    2.0720    0.0000 C   0  0
   42.0770    2.4840    0.0000 C   0  0
   42.7920    2.0720    0.0000 C   0  0
   43.5060    2.4840    0.0000 C   0  0
   44.2210    2.0720    0.0000 C   0  0
   44.9350    2.4840    0.0000 C   0  0
   45.6500    2.0720    0.0000 C   0  0
   46.3640    2.4840    0.0000 C   0  0
   46.3640    3.3090    0.0000 O   0  0
   54.9380    4.9590    0.0000 C   0  0
   55.6520    4.5460    0.0000 C   0  0
   56.3670    4.9590    0.0000 C   0  0
   57.0810    4.5460    0.0000 C   0  0
   57.7960    4.9590    0.0000 C   0  0
   58.5100    4.5460    0.0000 C   0  0
   58.5100    3.7220    0.0000 C   0  0
   57.7960    3.3090    0.0000 C   0  0
   57.7960    2.4840    0.0000 C   0  0
   57.0810    2.0720    0.0000 C   0  0
   56.3670    2.4840    0.0000 C   0  0
   55.6520    2.0720    0.0000 C   0  0
   54.9380    2.4840    0.0000 C   0  0
   54.2230    2.0720    0.0000 C   0  0
   53.5090    2.4840    0.0000 C   0  0
   52.7940    2.0720    0.0000 C   0  0
   52.0800    2.4840    0.0000 C   0  0
   51.3660    2.0720    0.0000 C   0  0
   50.6510    2.4840    0.0000 C   0  0
   49.9360    2.0720    0.0000 C   0  0
   49.9360    1.2460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:2(11Z,14Z))

> <Source_Id>
HMDB09726

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16390

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   22.7770    0.4780    0.0000 C   0  0
   22.0470    0.8620    0.0000 C   0  0  1  0  0  0
   21.3490    0.4230    0.0000 C   0  0
   23.4750    0.9170    0.0000 O   0  0
   20.6190    0.8070    0.0000 O   0  0
   22.0160    1.6870    0.0000 O   0  0
   24.2050    0.5320    0.0000 P   0  0
   24.5900    1.2620    0.0000 O   0  0
   23.8200   -0.1970    0.0000 O   0  0
   24.9350    0.1480    0.0000 O   0  0
   25.6330    0.5880    0.0000 C   0  0
   26.3630    0.2030    0.0000 C   0  0
   27.0610    0.6420    0.0000 N   0  0
    3.4850    0.1480    0.0000 C   0  0
    4.2150   -0.2370    0.0000 C   0  0
    4.9130    0.2030    0.0000 C   0  0
    5.6420   -0.1820    0.0000 C   0  0
    6.3410    0.2580    0.0000 C   0  0
    7.0700   -0.1270    0.0000 C   0  0
    7.7680    0.3130    0.0000 C   0  0
    8.4980   -0.0720    0.0000 C   0  0
    9.1960    0.3680    0.0000 C   0  0
    9.9260   -0.0170    0.0000 C   0  0
   10.6240    0.4230    0.0000 C   0  0
   11.3540    0.0380    0.0000 C   0  0
   12.0520    0.4780    0.0000 C   0  0
   12.7820    0.0930    0.0000 C   0  0
   13.4800    0.5320    0.0000 C   0  0
   14.2100    0.1480    0.0000 C   0  0
   14.9080    0.5880    0.0000 C   0  0
   15.6380    0.2030    0.0000 C   0  0
   16.3360    0.6420    0.0000 C   0  0
   17.0660    0.2580    0.0000 C   0  0
   17.7640    0.6970    0.0000 C   0  0
   18.4940    0.3130    0.0000 C   0  0
   19.1920    0.7520    0.0000 C   0  0
   19.9210    0.3680    0.0000 C   0  0
   19.9530   -0.4570    0.0000 O   0  0
   15.4470    5.1490    0.0000 C   0  0
   16.1450    5.5890    0.0000 C   0  0
   16.8750    5.2040    0.0000 C   0  0
   17.5730    5.6440    0.0000 C   0  0
   18.3030    5.2590    0.0000 C   0  0
   19.0010    5.6990    0.0000 C   0  0
   19.7310    5.3140    0.0000 C   0  0
   20.4290    5.7540    0.0000 C   0  0
   20.3970    6.5780    0.0000 C   0  0
   21.0950    7.0180    0.0000 C   0  0
   21.8250    6.6330    0.0000 C   0  0
   22.5230    7.0730    0.0000 C   0  0
   23.2530    6.6880    0.0000 C   0  0
   23.2850    5.8640    0.0000 C   0  0
   24.0150    5.4790    0.0000 C   0  0
   24.0460    4.6540    0.0000 C   0  0
   23.3480    4.2150    0.0000 C   0  0
   23.3800    3.3900    0.0000 C   0  0
   22.6820    2.9510    0.0000 C   0  0
   22.7140    2.1260    0.0000 C   0  0
   23.4440    1.7420    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09727

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16391

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   47.1660  -12.5070    0.0000 C   0  0
   47.1660  -13.3320    0.0000 C   0  0  1  0  0  0
   46.4520  -13.7440    0.0000 C   0  0
   47.8810  -12.0940    0.0000 O   0  0
   45.7380  -13.3320    0.0000 O   0  0
   47.8810  -13.7440    0.0000 O   0  0
   47.8810  -11.2690    0.0000 P   0  0
   47.0560  -11.2690    0.0000 O   0  0
   48.7060  -11.2690    0.0000 O   0  0
   47.8810  -10.4440    0.0000 O   0  0
   48.5950  -10.0320    0.0000 C   0  0
   48.5950   -9.2070    0.0000 C   0  0
   49.3100   -8.7940    0.0000 N   0  0
   28.5900  -13.3320    0.0000 C   0  0
   29.3050  -13.7440    0.0000 C   0  0
   30.0190  -13.3320    0.0000 C   0  0
   30.7340  -13.7440    0.0000 C   0  0
   31.4480  -13.3320    0.0000 C   0  0
   32.1630  -13.7440    0.0000 C   0  0
   32.8770  -13.3320    0.0000 C   0  0
   33.5920  -13.7440    0.0000 C   0  0
   34.3060  -13.3320    0.0000 C   0  0
   35.0200  -13.7440    0.0000 C   0  0
   35.7350  -13.3320    0.0000 C   0  0
   36.4490  -13.7440    0.0000 C   0  0
   37.1640  -13.3320    0.0000 C   0  0
   37.8780  -13.7440    0.0000 C   0  0
   38.5930  -13.3320    0.0000 C   0  0
   39.3070  -13.7440    0.0000 C   0  0
   40.0220  -13.3320    0.0000 C   0  0
   40.7360  -13.7440    0.0000 C   0  0
   41.4510  -13.3320    0.0000 C   0  0
   42.1650  -13.7440    0.0000 C   0  0
   42.8800  -13.3320    0.0000 C   0  0
   43.5940  -13.7440    0.0000 C   0  0
   44.3090  -13.3320    0.0000 C   0  0
   45.0230  -13.7440    0.0000 C   0  0
   45.0230  -14.5690    0.0000 O   0  0
   51.4530  -12.5070    0.0000 C   0  0
   52.1680  -12.0940    0.0000 C   0  0
   52.1680  -11.2690    0.0000 C   0  0
   52.8820  -10.8570    0.0000 C   0  0
   52.8820  -10.0320    0.0000 C   0  0
   53.5970   -9.6190    0.0000 C   0  0
   54.3110  -10.0320    0.0000 C   0  0
   54.3110  -10.8570    0.0000 C   0  0
   55.0260  -11.2690    0.0000 C   0  0
   55.0260  -12.0940    0.0000 C   0  0
   54.3110  -12.5070    0.0000 C   0  0
   54.3110  -13.3320    0.0000 C   0  0
   53.5970  -13.7440    0.0000 C   0  0
   52.8820  -13.3320    0.0000 C   0  0
   52.1680  -13.7440    0.0000 C   0  0
   51.4530  -13.3320    0.0000 C   0  0
   50.7390  -13.7440    0.0000 C   0  0
   50.0240  -13.3320    0.0000 C   0  0
   49.3100  -13.7440    0.0000 C   0  0
   48.5950  -13.3320    0.0000 C   0  0
   48.5950  -12.5070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09728

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16392

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   22.4190   -0.5510    0.0000 C   0  0
   21.6890   -0.1660    0.0000 C   0  0  1  0  0  0
   20.9910   -0.6060    0.0000 C   0  0
   23.1170   -0.1110    0.0000 O   0  0
   20.2610   -0.2210    0.0000 O   0  0
   21.6570    0.6580    0.0000 O   0  0
   23.8460   -0.4960    0.0000 P   0  0
   24.2310    0.2340    0.0000 O   0  0
   23.4620   -1.2260    0.0000 O   0  0
   24.5760   -0.8800    0.0000 O   0  0
   25.2740   -0.4410    0.0000 C   0  0
   26.0040   -0.8260    0.0000 C   0  0
   26.7020   -0.3860    0.0000 N   0  0
    3.1260   -0.8800    0.0000 C   0  0
    3.8560   -1.2650    0.0000 C   0  0
    4.5540   -0.8260    0.0000 C   0  0
    5.2840   -1.2100    0.0000 C   0  0
    5.9820   -0.7700    0.0000 C   0  0
    6.7120   -1.1550    0.0000 C   0  0
    7.4100   -0.7160    0.0000 C   0  0
    8.1400   -1.1000    0.0000 C   0  0
    8.8380   -0.6610    0.0000 C   0  0
    9.5680   -1.0450    0.0000 C   0  0
   10.2660   -0.6060    0.0000 C   0  0
   10.9960   -0.9900    0.0000 C   0  0
   11.6940   -0.5510    0.0000 C   0  0
   12.4230   -0.9350    0.0000 C   0  0
   13.1220   -0.4960    0.0000 C   0  0
   13.8510   -0.8800    0.0000 C   0  0
   14.5490   -0.4410    0.0000 C   0  0
   15.2790   -0.8260    0.0000 C   0  0
   15.9770   -0.3860    0.0000 C   0  0
   16.7070   -0.7700    0.0000 C   0  0
   17.4050   -0.3310    0.0000 C   0  0
   18.1350   -0.7160    0.0000 C   0  0
   18.8330   -0.2760    0.0000 C   0  0
   19.5630   -0.6610    0.0000 C   0  0
   19.5950   -1.4850    0.0000 O   0  0
   22.2280    4.3960    0.0000 C   0  0
   22.2600    3.5710    0.0000 C   0  0
   21.5620    3.1320    0.0000 C   0  0
   20.8320    3.5160    0.0000 C   0  0
   20.1340    3.0770    0.0000 C   0  0
   19.4040    3.4610    0.0000 C   0  0
   19.3720    4.2860    0.0000 C   0  0
   20.0700    4.7250    0.0000 C   0  0
   20.0390    5.5500    0.0000 C   0  0
   20.7370    5.9900    0.0000 C   0  0
   21.4670    5.6050    0.0000 C   0  0
   22.1650    6.0440    0.0000 C   0  0
   22.8950    5.6600    0.0000 C   0  0
   22.9260    4.8350    0.0000 C   0  0
   23.6560    4.4510    0.0000 C   0  0
   23.6880    3.6260    0.0000 C   0  0
   22.9900    3.1870    0.0000 C   0  0
   23.0220    2.3620    0.0000 C   0  0
   22.3230    1.9220    0.0000 C   0  0
   22.3550    1.0980    0.0000 C   0  0
   23.0850    0.7130    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09729

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16393

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   47.1660  -12.4050    0.0000 C   0  0
   47.1660  -13.2300    0.0000 C   0  0  1  0  0  0
   46.4520  -13.6420    0.0000 C   0  0
   47.8810  -11.9920    0.0000 O   0  0
   45.7380  -13.2300    0.0000 O   0  0
   47.8810  -13.6420    0.0000 O   0  0
   47.8810  -11.1670    0.0000 P   0  0
   47.0560  -11.1670    0.0000 O   0  0
   48.7060  -11.1670    0.0000 O   0  0
   47.8810  -10.3420    0.0000 O   0  0
   48.5950   -9.9300    0.0000 C   0  0
   48.5950   -9.1050    0.0000 C   0  0
   49.3100   -8.6920    0.0000 N   0  0
   28.5900  -13.2300    0.0000 C   0  0
   29.3050  -13.6420    0.0000 C   0  0
   30.0190  -13.2300    0.0000 C   0  0
   30.7340  -13.6420    0.0000 C   0  0
   31.4480  -13.2300    0.0000 C   0  0
   32.1630  -13.6420    0.0000 C   0  0
   32.8770  -13.2300    0.0000 C   0  0
   33.5920  -13.6420    0.0000 C   0  0
   34.3060  -13.2300    0.0000 C   0  0
   35.0200  -13.6420    0.0000 C   0  0
   35.7350  -13.2300    0.0000 C   0  0
   36.4490  -13.6420    0.0000 C   0  0
   37.1640  -13.2300    0.0000 C   0  0
   37.8780  -13.6420    0.0000 C   0  0
   38.5930  -13.2300    0.0000 C   0  0
   39.3070  -13.6420    0.0000 C   0  0
   40.0220  -13.2300    0.0000 C   0  0
   40.7360  -13.6420    0.0000 C   0  0
   41.4510  -13.2300    0.0000 C   0  0
   42.1650  -13.6420    0.0000 C   0  0
   42.8800  -13.2300    0.0000 C   0  0
   43.5940  -13.6420    0.0000 C   0  0
   44.3090  -13.2300    0.0000 C   0  0
   45.0230  -13.6420    0.0000 C   0  0
   45.0230  -14.4670    0.0000 O   0  0
   50.7390  -11.1670    0.0000 C   0  0
   51.4530  -10.7550    0.0000 C   0  0
   51.4530   -9.9300    0.0000 C   0  0
   52.1680   -9.5170    0.0000 C   0  0
   52.8820   -9.9300    0.0000 C   0  0
   53.5970   -9.5170    0.0000 C   0  0
   54.3110   -9.9300    0.0000 C   0  0
   54.3110  -10.7550    0.0000 C   0  0
   55.0260  -11.1670    0.0000 C   0  0
   55.0260  -11.9920    0.0000 C   0  0
   54.3110  -12.4050    0.0000 C   0  0
   54.3110  -13.2300    0.0000 C   0  0
   53.5970  -13.6420    0.0000 C   0  0
   52.8820  -13.2300    0.0000 C   0  0
   52.1680  -13.6420    0.0000 C   0  0
   51.4530  -13.2300    0.0000 C   0  0
   50.7390  -13.6420    0.0000 C   0  0
   50.0240  -13.2300    0.0000 C   0  0
   49.3100  -13.6420    0.0000 C   0  0
   48.5950  -13.2300    0.0000 C   0  0
   48.5950  -12.4050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09730

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16394

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   22.5010   -0.5100    0.0000 C   0  0
   21.7710   -0.1250    0.0000 C   0  0  1  0  0  0
   21.0730   -0.5650    0.0000 C   0  0
   23.1990   -0.0700    0.0000 O   0  0
   20.3430   -0.1800    0.0000 O   0  0
   21.7400    0.6990    0.0000 O   0  0
   23.9290   -0.4550    0.0000 P   0  0
   24.3140    0.2750    0.0000 O   0  0
   23.5440   -1.1850    0.0000 O   0  0
   24.6590   -0.8400    0.0000 O   0  0
   25.3570   -0.4000    0.0000 C   0  0
   26.0870   -0.7850    0.0000 C   0  0
   26.7850   -0.3450    0.0000 N   0  0
    3.2090   -0.8400    0.0000 C   0  0
    3.9390   -1.2240    0.0000 C   0  0
    4.6370   -0.7850    0.0000 C   0  0
    5.3660   -1.1690    0.0000 C   0  0
    6.0650   -0.7300    0.0000 C   0  0
    6.7940   -1.1140    0.0000 C   0  0
    7.4920   -0.6750    0.0000 C   0  0
    8.2220   -1.0600    0.0000 C   0  0
    8.9200   -0.6200    0.0000 C   0  0
    9.6500   -1.0040    0.0000 C   0  0
   10.3480   -0.5650    0.0000 C   0  0
   11.0780   -0.9500    0.0000 C   0  0
   11.7760   -0.5100    0.0000 C   0  0
   12.5060   -0.8950    0.0000 C   0  0
   13.2040   -0.4550    0.0000 C   0  0
   13.9340   -0.8400    0.0000 C   0  0
   14.6320   -0.4000    0.0000 C   0  0
   15.3620   -0.7850    0.0000 C   0  0
   16.0600   -0.3450    0.0000 C   0  0
   16.7900   -0.7300    0.0000 C   0  0
   17.4880   -0.2900    0.0000 C   0  0
   18.2180   -0.6750    0.0000 C   0  0
   18.9160   -0.2350    0.0000 C   0  0
   19.6450   -0.6200    0.0000 C   0  0
   19.6770   -1.4440    0.0000 O   0  0
   21.6440    3.1720    0.0000 C   0  0
   21.6760    2.3480    0.0000 C   0  0
   20.9780    1.9080    0.0000 C   0  0
   20.2480    2.2930    0.0000 C   0  0
   20.2160    3.1170    0.0000 C   0  0
   19.4870    3.5020    0.0000 C   0  0
   19.4550    4.3260    0.0000 C   0  0
   20.1530    4.7660    0.0000 C   0  0
   20.1210    5.5910    0.0000 C   0  0
   20.8190    6.0300    0.0000 C   0  0
   21.5490    5.6460    0.0000 C   0  0
   22.2470    6.0850    0.0000 C   0  0
   22.9770    5.7000    0.0000 C   0  0
   23.0090    4.8760    0.0000 C   0  0
   23.7390    4.4910    0.0000 C   0  0
   23.7700    3.6670    0.0000 C   0  0
   23.0720    3.2270    0.0000 C   0  0
   23.1040    2.4030    0.0000 C   0  0
   22.4060    1.9630    0.0000 C   0  0
   22.4380    1.1390    0.0000 C   0  0
   23.1680    0.7540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09731

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16395

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   48.4610  -11.9280    0.0000 C   0  0
   48.4610  -12.7520    0.0000 C   0  0  1  0  0  0
   47.7460  -13.1650    0.0000 C   0  0
   49.1750  -11.5150    0.0000 O   0  0
   47.0320  -12.7520    0.0000 O   0  0
   49.1750  -13.1650    0.0000 O   0  0
   49.1750  -10.6900    0.0000 P   0  0
   48.3500  -10.6900    0.0000 O   0  0
   50.0000  -10.6900    0.0000 O   0  0
   49.1750   -9.8650    0.0000 O   0  0
   49.8900   -9.4520    0.0000 C   0  0
   49.8900   -8.6280    0.0000 C   0  0
   50.6040   -8.2150    0.0000 N   0  0
   29.8850  -12.7520    0.0000 C   0  0
   30.5990  -13.1650    0.0000 C   0  0
   31.3140  -12.7520    0.0000 C   0  0
   32.0280  -13.1650    0.0000 C   0  0
   32.7430  -12.7520    0.0000 C   0  0
   33.4570  -13.1650    0.0000 C   0  0
   34.1720  -12.7520    0.0000 C   0  0
   34.8860  -13.1650    0.0000 C   0  0
   35.6000  -12.7520    0.0000 C   0  0
   36.3150  -13.1650    0.0000 C   0  0
   37.0290  -12.7520    0.0000 C   0  0
   37.7440  -13.1650    0.0000 C   0  0
   38.4580  -12.7520    0.0000 C   0  0
   39.1730  -13.1650    0.0000 C   0  0
   39.8870  -12.7520    0.0000 C   0  0
   40.6020  -13.1650    0.0000 C   0  0
   41.3160  -12.7520    0.0000 C   0  0
   42.0310  -13.1650    0.0000 C   0  0
   42.7450  -12.7520    0.0000 C   0  0
   43.4600  -13.1650    0.0000 C   0  0
   44.1740  -12.7520    0.0000 C   0  0
   44.8890  -13.1650    0.0000 C   0  0
   45.6030  -12.7520    0.0000 C   0  0
   46.3180  -13.1650    0.0000 C   0  0
   46.3180  -13.9900    0.0000 O   0  0
   64.8940  -13.1650    0.0000 C   0  0
   64.1790  -12.7520    0.0000 C   0  0
   63.4650  -13.1650    0.0000 C   0  0
   62.7500  -12.7520    0.0000 C   0  0
   62.0360  -13.1650    0.0000 C   0  0
   61.3210  -12.7520    0.0000 C   0  0
   60.6070  -13.1650    0.0000 C   0  0
   59.8920  -12.7520    0.0000 C   0  0
   59.1780  -13.1650    0.0000 C   0  0
   58.4640  -12.7520    0.0000 C   0  0
   57.7490  -13.1650    0.0000 C   0  0
   57.0350  -12.7520    0.0000 C   0  0
   56.3200  -13.1650    0.0000 C   0  0
   55.6060  -12.7520    0.0000 C   0  0
   54.8910  -13.1650    0.0000 C   0  0
   54.1770  -12.7520    0.0000 C   0  0
   53.4620  -13.1650    0.0000 C   0  0
   52.7480  -12.7520    0.0000 C   0  0
   52.0330  -13.1650    0.0000 C   0  0
   51.3190  -12.7520    0.0000 C   0  0
   50.6040  -13.1650    0.0000 C   0  0
   49.8900  -12.7520    0.0000 C   0  0
   49.8900  -11.9280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:0)

> <Source_Id>
HMDB09732

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
16396

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   48.5710    1.5760    0.0000 C   0  0
   48.5710    2.4010    0.0000 C   0  0  1  0  0  0
   47.8560    2.8140    0.0000 C   0  0
   47.8560    1.1640    0.0000 O   0  0
   47.1420    2.4010    0.0000 O   0  0
   49.2850    2.8140    0.0000 O   0  0
   47.8560    0.3380    0.0000 P   0  0
   48.6820    0.3380    0.0000 O   0  0
   47.0320    0.3380    0.0000 O   0  0
   47.8560   -0.4860    0.0000 O   0  0
   47.1420   -0.8990    0.0000 C   0  0
   47.1420   -1.7240    0.0000 C   0  0
   46.4280   -2.1360    0.0000 N   0  0
   29.9950    2.4010    0.0000 C   0  0
   30.7090    2.8140    0.0000 C   0  0
   31.4240    2.4010    0.0000 C   0  0
   32.1380    2.8140    0.0000 C   0  0
   32.8530    2.4010    0.0000 C   0  0
   33.5670    2.8140    0.0000 C   0  0
   34.2820    2.4010    0.0000 C   0  0
   34.9960    2.8140    0.0000 C   0  0
   35.7100    2.4010    0.0000 C   0  0
   36.4250    2.8140    0.0000 C   0  0
   37.1390    2.4010    0.0000 C   0  0
   37.8540    2.8140    0.0000 C   0  0
   38.5680    2.4010    0.0000 C   0  0
   39.2830    2.8140    0.0000 C   0  0
   39.9970    2.4010    0.0000 C   0  0
   40.7120    2.8140    0.0000 C   0  0
   41.4260    2.4010    0.0000 C   0  0
   42.1410    2.8140    0.0000 C   0  0
   42.8550    2.4010    0.0000 C   0  0
   43.5700    2.8140    0.0000 C   0  0
   44.2840    2.4010    0.0000 C   0  0
   44.9990    2.8140    0.0000 C   0  0
   45.7130    2.4010    0.0000 C   0  0
   46.4280    2.8140    0.0000 C   0  0
   46.4280    3.6380    0.0000 O   0  0
   56.4300    7.7640    0.0000 C   0  0
   57.1450    7.3510    0.0000 C   0  0
   57.1450    6.5260    0.0000 C   0  0
   57.8590    6.1140    0.0000 C   0  0
   57.8590    5.2880    0.0000 C   0  0
   58.5740    4.8760    0.0000 C   0  0
   58.5740    4.0510    0.0000 C   0  0
   59.2880    3.6380    0.0000 C   0  0
   59.2880    2.8140    0.0000 C   0  0
   58.5740    2.4010    0.0000 C   0  0
   57.8590    2.8140    0.0000 C   0  0
   57.1450    2.4010    0.0000 C   0  0
   56.4300    2.8140    0.0000 C   0  0
   55.7160    2.4010    0.0000 C   0  0
   55.0010    2.8140    0.0000 C   0  0
   54.2870    2.4010    0.0000 C   0  0
   53.5720    2.8140    0.0000 C   0  0
   52.8580    2.4010    0.0000 C   0  0
   52.1430    2.8140    0.0000 C   0  0
   51.4290    2.4010    0.0000 C   0  0
   50.7140    2.8140    0.0000 C   0  0
   50.0000    2.4010    0.0000 C   0  0
   50.0000    1.5760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:1(13Z))

> <Source_Id>
HMDB09733

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16397

> <Molecular_Formula>
C51H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   48.6620    0.1920    0.0000 C   0  0
   48.6620    1.0180    0.0000 C   0  0  1  0  0  0
   47.9470    1.4300    0.0000 C   0  0
   47.9470   -0.2200    0.0000 O   0  0
   47.2330    1.0180    0.0000 O   0  0
   49.3760    1.4300    0.0000 O   0  0
   47.9470   -1.0450    0.0000 P   0  0
   48.7720   -1.0450    0.0000 O   0  0
   47.1220   -1.0450    0.0000 O   0  0
   47.9470   -1.8700    0.0000 O   0  0
   47.2330   -2.2820    0.0000 C   0  0
   47.2330   -3.1080    0.0000 C   0  0
   46.5180   -3.5200    0.0000 N   0  0
   30.0850    1.0180    0.0000 C   0  0
   30.8000    1.4300    0.0000 C   0  0
   31.5140    1.0180    0.0000 C   0  0
   32.2290    1.4300    0.0000 C   0  0
   32.9430    1.0180    0.0000 C   0  0
   33.6580    1.4300    0.0000 C   0  0
   34.3720    1.0180    0.0000 C   0  0
   35.0870    1.4300    0.0000 C   0  0
   35.8010    1.0180    0.0000 C   0  0
   36.5160    1.4300    0.0000 C   0  0
   37.2300    1.0180    0.0000 C   0  0
   37.9440    1.4300    0.0000 C   0  0
   38.6590    1.0180    0.0000 C   0  0
   39.3730    1.4300    0.0000 C   0  0
   40.0880    1.0180    0.0000 C   0  0
   40.8020    1.4300    0.0000 C   0  0
   41.5170    1.0180    0.0000 C   0  0
   42.2310    1.4300    0.0000 C   0  0
   42.9460    1.0180    0.0000 C   0  0
   43.6600    1.4300    0.0000 C   0  0
   44.3750    1.0180    0.0000 C   0  0
   45.0890    1.4300    0.0000 C   0  0
   45.8040    1.0180    0.0000 C   0  0
   46.5180    1.4300    0.0000 C   0  0
   46.5180    2.2550    0.0000 O   0  0
   56.5210    3.9050    0.0000 C   0  0
   57.2350    3.4920    0.0000 C   0  0
   57.9500    3.9050    0.0000 C   0  0
   58.6640    3.4920    0.0000 C   0  0
   59.3790    3.9050    0.0000 C   0  0
   60.0930    3.4920    0.0000 C   0  0
   60.0930    2.6680    0.0000 C   0  0
   59.3790    2.2550    0.0000 C   0  0
   59.3790    1.4300    0.0000 C   0  0
   58.6640    1.0180    0.0000 C   0  0
   57.9500    1.4300    0.0000 C   0  0
   57.2350    1.0180    0.0000 C   0  0
   56.5210    1.4300    0.0000 C   0  0
   55.8060    1.0180    0.0000 C   0  0
   55.0920    1.4300    0.0000 C   0  0
   54.3770    1.0180    0.0000 C   0  0
   53.6630    1.4300    0.0000 C   0  0
   52.9480    1.0180    0.0000 C   0  0
   52.2340    1.4300    0.0000 C   0  0
   51.5190    1.0180    0.0000 C   0  0
   50.8050    1.4300    0.0000 C   0  0
   50.0900    1.0180    0.0000 C   0  0
   50.0900    0.1920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:2(13Z,16Z))

> <Source_Id>
HMDB09734

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16398

> <Molecular_Formula>
C51H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.703006

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   47.7040   -0.0450    0.0000 C   0  0
   47.7040    0.7800    0.0000 C   0  0  1  0  0  0
   46.9890    1.1930    0.0000 C   0  0
   46.9890   -0.4570    0.0000 O   0  0
   46.2740    0.7800    0.0000 O   0  0
   48.4180    1.1930    0.0000 O   0  0
   46.9890   -1.2820    0.0000 P   0  0
   47.8140   -1.2820    0.0000 O   0  0
   46.1640   -1.2820    0.0000 O   0  0
   46.9890   -2.1070    0.0000 O   0  0
   46.2740   -2.5200    0.0000 C   0  0
   46.2740   -3.3450    0.0000 C   0  0
   45.5600   -3.7570    0.0000 N   0  0
   29.1270    0.7800    0.0000 C   0  0
   29.8420    1.1930    0.0000 C   0  0
   30.5560    0.7800    0.0000 C   0  0
   31.2710    1.1930    0.0000 C   0  0
   31.9850    0.7800    0.0000 C   0  0
   32.7000    1.1930    0.0000 C   0  0
   33.4140    0.7800    0.0000 C   0  0
   34.1280    1.1930    0.0000 C   0  0
   34.8430    0.7800    0.0000 C   0  0
   35.5580    1.1930    0.0000 C   0  0
   36.2720    0.7800    0.0000 C   0  0
   36.9860    1.1930    0.0000 C   0  0
   37.7010    0.7800    0.0000 C   0  0
   38.4150    1.1930    0.0000 C   0  0
   39.1300    0.7800    0.0000 C   0  0
   39.8440    1.1930    0.0000 C   0  0
   40.5590    0.7800    0.0000 C   0  0
   41.2730    1.1930    0.0000 C   0  0
   41.9880    0.7800    0.0000 C   0  0
   42.7020    1.1930    0.0000 C   0  0
   43.4170    0.7800    0.0000 C   0  0
   44.1310    1.1930    0.0000 C   0  0
   44.8460    0.7800    0.0000 C   0  0
   45.5600    1.1930    0.0000 C   0  0
   45.5600    2.0180    0.0000 O   0  0
   53.4190    2.4300    0.0000 C   0  0
   52.7050    2.0180    0.0000 C   0  0
   51.9900    2.4300    0.0000 C   0  0
   51.9900    3.2550    0.0000 C   0  0
   51.2760    3.6680    0.0000 C   0  0
   51.2760    4.4930    0.0000 C   0  0
   51.9900    4.9050    0.0000 C   0  0
   52.7050    4.4930    0.0000 C   0  0
   53.4190    4.9050    0.0000 C   0  0
   54.1340    4.4930    0.0000 C   0  0
   54.1340    3.6680    0.0000 C   0  0
   54.8480    3.2550    0.0000 C   0  0
   54.8480    2.4300    0.0000 C   0  0
   54.1340    2.0180    0.0000 C   0  0
   54.1340    1.1930    0.0000 C   0  0
   53.4190    0.7800    0.0000 C   0  0
   52.7050    1.1930    0.0000 C   0  0
   51.9900    0.7800    0.0000 C   0  0
   51.2760    1.1930    0.0000 C   0  0
   50.5610    0.7800    0.0000 C   0  0
   49.8470    1.1930    0.0000 C   0  0
   49.1320    0.7800    0.0000 C   0  0
   49.1320   -0.0450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09735

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16399

> <Molecular_Formula>
C51H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.671706

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   23.3420   -1.3410    0.0000 C   0  0
   22.6120   -0.9560    0.0000 C   0  0  1  0  0  0
   21.9140   -1.3960    0.0000 C   0  0
   24.0400   -0.9010    0.0000 O   0  0
   21.1840   -1.0110    0.0000 O   0  0
   22.5800   -0.1320    0.0000 O   0  0
   24.7700   -1.2860    0.0000 P   0  0
   25.1550   -0.5560    0.0000 O   0  0
   24.3850   -2.0150    0.0000 O   0  0
   25.5000   -1.6700    0.0000 O   0  0
   26.1980   -1.2310    0.0000 C   0  0
   26.9280   -1.6150    0.0000 C   0  0
   27.6260   -1.1760    0.0000 N   0  0
    4.0500   -1.6700    0.0000 C   0  0
    4.7800   -2.0550    0.0000 C   0  0
    5.4780   -1.6150    0.0000 C   0  0
    6.2070   -2.0000    0.0000 C   0  0
    6.9060   -1.5600    0.0000 C   0  0
    7.6350   -1.9450    0.0000 C   0  0
    8.3330   -1.5050    0.0000 C   0  0
    9.0630   -1.8900    0.0000 C   0  0
    9.7610   -1.4500    0.0000 C   0  0
   10.4910   -1.8350    0.0000 C   0  0
   11.1890   -1.3960    0.0000 C   0  0
   11.9190   -1.7800    0.0000 C   0  0
   12.6170   -1.3410    0.0000 C   0  0
   13.3470   -1.7250    0.0000 C   0  0
   14.0450   -1.2860    0.0000 C   0  0
   14.7750   -1.6700    0.0000 C   0  0
   15.4730   -1.2310    0.0000 C   0  0
   16.2030   -1.6150    0.0000 C   0  0
   16.9010   -1.1760    0.0000 C   0  0
   17.6300   -1.5600    0.0000 C   0  0
   18.3280   -1.1210    0.0000 C   0  0
   19.0580   -1.5050    0.0000 C   0  0
   19.7560   -1.0660    0.0000 C   0  0
   20.4860   -1.4500    0.0000 C   0  0
   20.5180   -2.2750    0.0000 O   0  0
   16.5830    7.0680    0.0000 C   0  0
   16.6150    6.2440    0.0000 C   0  0
   17.3450    5.8590    0.0000 C   0  0
   17.3770    5.0350    0.0000 C   0  0
   18.1060    4.6500    0.0000 C   0  0
   18.1380    3.8260    0.0000 C   0  0
   17.4400    3.3860    0.0000 C   0  0
   16.7100    3.7710    0.0000 C   0  0
   16.0120    3.3310    0.0000 C   0  0
   16.0440    2.5070    0.0000 C   0  0
   16.7740    2.1220    0.0000 C   0  0
   16.8060    1.2980    0.0000 C   0  0
   17.5350    0.9130    0.0000 C   0  0
   18.2330    1.3520    0.0000 C   0  0
   18.2020    2.1770    0.0000 C   0  0
   18.9000    2.6160    0.0000 C   0  0
   19.6300    2.2320    0.0000 C   0  0
   20.3280    2.6720    0.0000 C   0  0
   21.0570    2.2870    0.0000 C   0  0
   21.0890    1.4620    0.0000 C   0  0
   21.8190    1.0780    0.0000 C   0  0
   21.8510    0.2530    0.0000 C   0  0
   21.1530   -0.1860    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09736

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16400

> <Molecular_Formula>
C51H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.656056

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   47.6240   -0.0970    0.0000 C   0  0
   47.6240    0.7280    0.0000 C   0  0  1  0  0  0
   46.9090    1.1400    0.0000 C   0  0
   46.9090   -0.5100    0.0000 O   0  0
   46.1950    0.7280    0.0000 O   0  0
   48.3380    1.1400    0.0000 O   0  0
   46.9090   -1.3350    0.0000 P   0  0
   47.7340   -1.3350    0.0000 O   0  0
   46.0840   -1.3350    0.0000 O   0  0
   46.9090   -2.1600    0.0000 O   0  0
   46.1950   -2.5720    0.0000 C   0  0
   46.1950   -3.3970    0.0000 C   0  0
   45.4800   -3.8100    0.0000 N   0  0
   29.0470    0.7280    0.0000 C   0  0
   29.7620    1.1400    0.0000 C   0  0
   30.4760    0.7280    0.0000 C   0  0
   31.1910    1.1400    0.0000 C   0  0
   31.9050    0.7280    0.0000 C   0  0
   32.6200    1.1400    0.0000 C   0  0
   33.3340    0.7280    0.0000 C   0  0
   34.0490    1.1400    0.0000 C   0  0
   34.7630    0.7280    0.0000 C   0  0
   35.4780    1.1400    0.0000 C   0  0
   36.1920    0.7280    0.0000 C   0  0
   36.9070    1.1400    0.0000 C   0  0
   37.6210    0.7280    0.0000 C   0  0
   38.3360    1.1400    0.0000 C   0  0
   39.0500    0.7280    0.0000 C   0  0
   39.7640    1.1400    0.0000 C   0  0
   40.4790    0.7280    0.0000 C   0  0
   41.1930    1.1400    0.0000 C   0  0
   41.9080    0.7280    0.0000 C   0  0
   42.6220    1.1400    0.0000 C   0  0
   43.3370    0.7280    0.0000 C   0  0
   44.0510    1.1400    0.0000 C   0  0
   44.7660    0.7280    0.0000 C   0  0
   45.4800    1.1400    0.0000 C   0  0
   45.4800    1.9650    0.0000 O   0  0
   51.9100    2.3780    0.0000 C   0  0
   51.1960    1.9650    0.0000 C   0  0
   50.4820    2.3780    0.0000 C   0  0
   50.4820    3.2030    0.0000 C   0  0
   51.1960    3.6150    0.0000 C   0  0
   51.1960    4.4400    0.0000 C   0  0
   51.9100    4.8530    0.0000 C   0  0
   52.6250    4.4400    0.0000 C   0  0
   53.3390    4.8530    0.0000 C   0  0
   54.0540    4.4400    0.0000 C   0  0
   54.0540    3.6150    0.0000 C   0  0
   54.7680    3.2030    0.0000 C   0  0
   54.7680    2.3780    0.0000 C   0  0
   54.0540    1.9650    0.0000 C   0  0
   54.0540    1.1400    0.0000 C   0  0
   53.3390    0.7280    0.0000 C   0  0
   52.6250    1.1400    0.0000 C   0  0
   51.9100    0.7280    0.0000 C   0  0
   51.1960    1.1400    0.0000 C   0  0
   50.4820    0.7280    0.0000 C   0  0
   49.7670    1.1400    0.0000 C   0  0
   49.0530    0.7280    0.0000 C   0  0
   49.0530   -0.0970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09737

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16401

> <Molecular_Formula>
C51H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.656056

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   23.2620   -1.2880    0.0000 C   0  0
   22.5320   -0.9030    0.0000 C   0  0  1  0  0  0
   21.8340   -1.3430    0.0000 C   0  0
   23.9600   -0.8480    0.0000 O   0  0
   21.1040   -0.9580    0.0000 O   0  0
   22.5010   -0.0790    0.0000 O   0  0
   24.6900   -1.2330    0.0000 P   0  0
   25.0750   -0.5030    0.0000 O   0  0
   24.3050   -1.9630    0.0000 O   0  0
   25.4200   -1.6180    0.0000 O   0  0
   26.1180   -1.1780    0.0000 C   0  0
   26.8480   -1.5630    0.0000 C   0  0
   27.5460   -1.1230    0.0000 N   0  0
    3.9700   -1.6180    0.0000 C   0  0
    4.7000   -2.0020    0.0000 C   0  0
    5.3980   -1.5630    0.0000 C   0  0
    6.1280   -1.9470    0.0000 C   0  0
    6.8260   -1.5080    0.0000 C   0  0
    7.5550   -1.8920    0.0000 C   0  0
    8.2540   -1.4530    0.0000 C   0  0
    8.9830   -1.8370    0.0000 C   0  0
    9.6810   -1.3980    0.0000 C   0  0
   10.4110   -1.7820    0.0000 C   0  0
   11.1090   -1.3430    0.0000 C   0  0
   11.8390   -1.7280    0.0000 C   0  0
   12.5370   -1.2880    0.0000 C   0  0
   13.2670   -1.6720    0.0000 C   0  0
   13.9650   -1.2330    0.0000 C   0  0
   14.6950   -1.6180    0.0000 C   0  0
   15.3930   -1.1780    0.0000 C   0  0
   16.1230   -1.5630    0.0000 C   0  0
   16.8210   -1.1230    0.0000 C   0  0
   17.5510   -1.5080    0.0000 C   0  0
   18.2490   -1.0680    0.0000 C   0  0
   18.9780   -1.4530    0.0000 C   0  0
   19.6770   -1.0130    0.0000 C   0  0
   20.4060   -1.3980    0.0000 C   0  0
   20.4380   -2.2220    0.0000 O   0  0
   17.9310    7.1760    0.0000 C   0  0
   17.9630    6.3520    0.0000 C   0  0
   18.6930    5.9670    0.0000 C   0  0
   18.7250    5.1420    0.0000 C   0  0
   18.0270    4.7030    0.0000 C   0  0
   18.0580    3.8780    0.0000 C   0  0
   17.3600    3.4390    0.0000 C   0  0
   16.6300    3.8230    0.0000 C   0  0
   15.9320    3.3840    0.0000 C   0  0
   15.9640    2.5590    0.0000 C   0  0
   16.6940    2.1750    0.0000 C   0  0
   16.7260    1.3500    0.0000 C   0  0
   17.4550    0.9660    0.0000 C   0  0
   18.1540    1.4050    0.0000 C   0  0
   18.1220    2.2300    0.0000 C   0  0
   18.8200    2.6690    0.0000 C   0  0
   19.5500    2.2840    0.0000 C   0  0
   20.2480    2.7240    0.0000 C   0  0
   20.9780    2.3400    0.0000 C   0  0
   21.0090    1.5150    0.0000 C   0  0
   21.7390    1.1300    0.0000 C   0  0
   21.7710    0.3060    0.0000 C   0  0
   21.0730   -0.1340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09738

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16402

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   48.6200  -12.2460    0.0000 C   0  0
   48.6200  -13.0710    0.0000 C   0  0  1  0  0  0
   47.9050  -13.4840    0.0000 C   0  0
   49.3340  -11.8340    0.0000 O   0  0
   47.1910  -13.0710    0.0000 O   0  0
   49.3340  -13.4840    0.0000 O   0  0
   49.3340  -11.0090    0.0000 P   0  0
   48.5090  -11.0090    0.0000 O   0  0
   50.1590  -11.0090    0.0000 O   0  0
   49.3340  -10.1840    0.0000 O   0  0
   50.0490   -9.7710    0.0000 C   0  0
   50.0490   -8.9460    0.0000 C   0  0
   50.7630   -8.5340    0.0000 N   0  0
   30.0440  -13.0710    0.0000 C   0  0
   30.7580  -13.4840    0.0000 C   0  0
   31.4720  -13.0710    0.0000 C   0  0
   32.1870  -13.4840    0.0000 C   0  0
   32.9010  -13.0710    0.0000 C   0  0
   33.6160  -13.4840    0.0000 C   0  0
   34.3300  -13.0710    0.0000 C   0  0
   35.0450  -13.4840    0.0000 C   0  0
   35.7590  -13.0710    0.0000 C   0  0
   36.4740  -13.4840    0.0000 C   0  0
   37.1880  -13.0710    0.0000 C   0  0
   37.9030  -13.4840    0.0000 C   0  0
   38.6170  -13.0710    0.0000 C   0  0
   39.3320  -13.4840    0.0000 C   0  0
   40.0460  -13.0710    0.0000 C   0  0
   40.7610  -13.4840    0.0000 C   0  0
   41.4750  -13.0710    0.0000 C   0  0
   42.1900  -13.4840    0.0000 C   0  0
   42.9040  -13.0710    0.0000 C   0  0
   43.6180  -13.4840    0.0000 C   0  0
   44.3330  -13.0710    0.0000 C   0  0
   45.0470  -13.4840    0.0000 C   0  0
   45.7620  -13.0710    0.0000 C   0  0
   46.4760  -13.4840    0.0000 C   0  0
   46.4760  -14.3090    0.0000 O   0  0
   66.4820  -13.4840    0.0000 C   0  0
   65.7670  -13.0710    0.0000 C   0  0
   65.0530  -13.4840    0.0000 C   0  0
   64.3380  -13.0710    0.0000 C   0  0
   63.6240  -13.4840    0.0000 C   0  0
   62.9090  -13.0710    0.0000 C   0  0
   62.1950  -13.4840    0.0000 C   0  0
   61.4800  -13.0710    0.0000 C   0  0
   60.7660  -13.4840    0.0000 C   0  0
   60.0510  -13.0710    0.0000 C   0  0
   59.3370  -13.4840    0.0000 C   0  0
   58.6220  -13.0710    0.0000 C   0  0
   57.9080  -13.4840    0.0000 C   0  0
   57.1930  -13.0710    0.0000 C   0  0
   56.4790  -13.4840    0.0000 C   0  0
   55.7640  -13.0710    0.0000 C   0  0
   55.0500  -13.4840    0.0000 C   0  0
   54.3360  -13.0710    0.0000 C   0  0
   53.6210  -13.4840    0.0000 C   0  0
   52.9070  -13.0710    0.0000 C   0  0
   52.1920  -13.4840    0.0000 C   0  0
   51.4780  -13.0710    0.0000 C   0  0
   50.7630  -13.4840    0.0000 C   0  0
   50.0490  -13.0710    0.0000 C   0  0
   50.0490  -12.2460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 62  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PE(24:0/24:0)

> <Source_Id>
HMDB09739

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
16403

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   48.7600    1.8510    0.0000 C   0  0
   48.7600    2.6760    0.0000 C   0  0  1  0  0  0
   48.0450    3.0890    0.0000 C   0  0
   48.0450    1.4390    0.0000 O   0  0
   47.3310    2.6760    0.0000 O   0  0
   49.4740    3.0890    0.0000 O   0  0
   48.0450    0.6140    0.0000 P   0  0
   48.8700    0.6140    0.0000 O   0  0
   47.2200    0.6140    0.0000 O   0  0
   48.0450   -0.2110    0.0000 O   0  0
   47.3310   -0.6240    0.0000 C   0  0
   47.3310   -1.4490    0.0000 C   0  0
   46.6160   -1.8610    0.0000 N   0  0
   30.1840    2.6760    0.0000 C   0  0
   30.8980    3.0890    0.0000 C   0  0
   31.6120    2.6760    0.0000 C   0  0
   32.3270    3.0890    0.0000 C   0  0
   33.0410    2.6760    0.0000 C   0  0
   33.7560    3.0890    0.0000 C   0  0
   34.4700    2.6760    0.0000 C   0  0
   35.1850    3.0890    0.0000 C   0  0
   35.8990    2.6760    0.0000 C   0  0
   36.6140    3.0890    0.0000 C   0  0
   37.3280    2.6760    0.0000 C   0  0
   38.0430    3.0890    0.0000 C   0  0
   38.7570    2.6760    0.0000 C   0  0
   39.4720    3.0890    0.0000 C   0  0
   40.1860    2.6760    0.0000 C   0  0
   40.9000    3.0890    0.0000 C   0  0
   41.6150    2.6760    0.0000 C   0  0
   42.3300    3.0890    0.0000 C   0  0
   43.0440    2.6760    0.0000 C   0  0
   43.7580    3.0890    0.0000 C   0  0
   44.4730    2.6760    0.0000 C   0  0
   45.1870    3.0890    0.0000 C   0  0
   45.9020    2.6760    0.0000 C   0  0
   46.6160    3.0890    0.0000 C   0  0
   46.6160    3.9140    0.0000 O   0  0
   58.0480    8.0390    0.0000 C   0  0
   58.7620    7.6260    0.0000 C   0  0
   58.7620    6.8010    0.0000 C   0  0
   59.4770    6.3890    0.0000 C   0  0
   59.4770    5.5640    0.0000 C   0  0
   60.1910    5.1510    0.0000 C   0  0
   60.1910    4.3260    0.0000 C   0  0
   60.9060    3.9140    0.0000 C   0  0
   60.9060    3.0890    0.0000 C   0  0
   60.1910    2.6760    0.0000 C   0  0
   59.4770    3.0890    0.0000 C   0  0
   58.7620    2.6760    0.0000 C   0  0
   58.0480    3.0890    0.0000 C   0  0
   57.3330    2.6760    0.0000 C   0  0
   56.6190    3.0890    0.0000 C   0  0
   55.9040    2.6760    0.0000 C   0  0
   55.1900    3.0890    0.0000 C   0  0
   54.4760    2.6760    0.0000 C   0  0
   53.7610    3.0890    0.0000 C   0  0
   53.0460    2.6760    0.0000 C   0  0
   52.3320    3.0890    0.0000 C   0  0
   51.6180    2.6760    0.0000 C   0  0
   50.9030    3.0890    0.0000 C   0  0
   50.1890    2.6760    0.0000 C   0  0
   50.1890    1.8510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 62  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PE(24:0/24:1(15Z))

> <Source_Id>
HMDB09740

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16404

> <Molecular_Formula>
C53H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.749956

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   22.6110    0.5890    0.0000 C   0  0
   21.8810    0.9740    0.0000 C   0  0  1  0  0  0
   21.1830    0.5340    0.0000 C   0  0
   23.3090    1.0280    0.0000 O   0  0
   20.4530    0.9190    0.0000 O   0  0
   21.8490    1.7980    0.0000 O   0  0
   24.0390    0.6440    0.0000 P   0  0
   24.4240    1.3740    0.0000 O   0  0
   23.6540   -0.0860    0.0000 O   0  0
   24.7690    0.2590    0.0000 O   0  0
   25.4670    0.6990    0.0000 C   0  0
   26.1960    0.3140    0.0000 C   0  0
   26.8950    0.7540    0.0000 N   0  0
    3.3190    0.2590    0.0000 C   0  0
    4.0480   -0.1260    0.0000 C   0  0
    4.7460    0.3140    0.0000 C   0  0
    5.4760   -0.0710    0.0000 C   0  0
    6.1740    0.3690    0.0000 C   0  0
    6.9040   -0.0160    0.0000 C   0  0
    7.6020    0.4240    0.0000 C   0  0
    8.3320    0.0390    0.0000 C   0  0
    9.0300    0.4790    0.0000 C   0  0
    9.7600    0.0940    0.0000 C   0  0
   10.4580    0.5340    0.0000 C   0  0
   11.1880    0.1490    0.0000 C   0  0
   11.8860    0.5890    0.0000 C   0  0
   12.6160    0.2040    0.0000 C   0  0
   13.3140    0.6440    0.0000 C   0  0
   14.0440    0.2590    0.0000 C   0  0
   14.7420    0.6990    0.0000 C   0  0
   15.4720    0.3140    0.0000 C   0  0
   16.1700    0.7540    0.0000 C   0  0
   16.8990    0.3690    0.0000 C   0  0
   17.5980    0.8090    0.0000 C   0  0
   18.3270    0.4240    0.0000 C   0  0
   19.0250    0.8640    0.0000 C   0  0
   19.7550    0.4790    0.0000 C   0  0
   19.7870   -0.3460    0.0000 O   0  0
   21.1200    2.1830    0.0000 C   0  0
   21.0880    3.0070    0.0000 C   0  0
   21.7860    3.4470    0.0000 C   0  0
   22.5160    3.0620    0.0000 C   0  0
   23.2140    3.5020    0.0000 C   0  0
   23.9440    3.1170    0.0000 C   0  0
   24.6420    3.5570    0.0000 C   0  0
   25.3720    3.1720    0.0000 C   0  0
   26.0700    3.6120    0.0000 C   0  0
   26.7990    3.2270    0.0000 C   0  0
   27.4980    3.6660    0.0000 C   0  0
   28.2270    3.2820    0.0000 C   0  0
   28.9250    3.7220    0.0000 C   0  0
   29.6550    3.3370    0.0000 C   0  0
   30.3530    3.7760    0.0000 C   0  0
   31.0830    3.3920    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(24:0/dm16:0)

> <Source_Id>
HMDB09741

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <MMDid>
16405

> <Molecular_Formula>
C45H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.645491

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   21.9270    0.7390    0.0000 C   0  0
   21.1980    1.1230    0.0000 C   0  0  1  0  0  0
   20.5000    0.6840    0.0000 C   0  0
   22.6250    1.1780    0.0000 O   0  0
   19.7700    1.0680    0.0000 O   0  0
   21.1660    1.9480    0.0000 O   0  0
   23.3550    0.7940    0.0000 P   0  0
   23.7400    1.5240    0.0000 O   0  0
   22.9700    0.0640    0.0000 O   0  0
   24.0850    0.4090    0.0000 O   0  0
   24.7830    0.8490    0.0000 C   0  0
   25.5130    0.4640    0.0000 C   0  0
   26.2110    0.9040    0.0000 N   0  0
    2.6350    0.4090    0.0000 C   0  0
    3.3650    0.0240    0.0000 C   0  0
    4.0630    0.4640    0.0000 C   0  0
    4.7930    0.0790    0.0000 C   0  0
    5.4910    0.5190    0.0000 C   0  0
    6.2210    0.1340    0.0000 C   0  0
    6.9190    0.5740    0.0000 C   0  0
    7.6480    0.1890    0.0000 C   0  0
    8.3470    0.6290    0.0000 C   0  0
    9.0760    0.2440    0.0000 C   0  0
    9.7740    0.6840    0.0000 C   0  0
   10.5040    0.2990    0.0000 C   0  0
   11.2020    0.7390    0.0000 C   0  0
   11.9320    0.3540    0.0000 C   0  0
   12.6300    0.7940    0.0000 C   0  0
   13.3600    0.4090    0.0000 C   0  0
   14.0580    0.8490    0.0000 C   0  0
   14.7880    0.4640    0.0000 C   0  0
   15.4860    0.9040    0.0000 C   0  0
   16.2160    0.5190    0.0000 C   0  0
   16.9140    0.9590    0.0000 C   0  0
   17.6440    0.5740    0.0000 C   0  0
   18.3420    1.0140    0.0000 C   0  0
   19.0720    0.6290    0.0000 C   0  0
   19.1030   -0.1960    0.0000 O   0  0
   20.4360    2.3330    0.0000 C   0  0
   20.4040    3.1570    0.0000 C   0  0
   21.1020    3.5970    0.0000 C   0  0
   21.8320    3.2120    0.0000 C   0  0
   22.5300    3.6520    0.0000 C   0  0
   23.2600    3.2670    0.0000 C   0  0
   23.9580    3.7060    0.0000 C   0  0
   24.6880    3.3220    0.0000 C   0  0
   25.3860    3.7620    0.0000 C   0  0
   26.1160    3.3770    0.0000 C   0  0
   26.8140    3.8160    0.0000 C   0  0
   27.5440    3.4320    0.0000 C   0  0
   28.2420    3.8710    0.0000 C   0  0
   28.9720    3.4870    0.0000 C   0  0
   29.6700    3.9260    0.0000 C   0  0
   30.4000    3.5420    0.0000 C   0  0
   31.0980    3.9810    0.0000 C   0  0
   31.8270    3.5970    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
PE(24:0/dm18:0)

> <Source_Id>
HMDB09742

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
16406

> <Molecular_Formula>
C47H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.676791

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.3830   -0.4200    0.0000 C   0  0
   21.6540   -0.0350    0.0000 C   0  0  1  0  0  0
   20.9550   -0.4750    0.0000 C   0  0
   23.0810    0.0200    0.0000 O   0  0
   20.2260   -0.0900    0.0000 O   0  0
   21.6220    0.7890    0.0000 O   0  0
   23.8110   -0.3650    0.0000 P   0  0
   24.1960    0.3650    0.0000 O   0  0
   23.4260   -1.0950    0.0000 O   0  0
   24.5410   -0.7500    0.0000 O   0  0
   25.2390   -0.3100    0.0000 C   0  0
   25.9690   -0.6950    0.0000 C   0  0
   26.6670   -0.2550    0.0000 N   0  0
    3.0910   -0.7500    0.0000 C   0  0
    3.8210   -1.1340    0.0000 C   0  0
    4.5190   -0.6950    0.0000 C   0  0
    5.2490   -1.0790    0.0000 C   0  0
    5.9470   -0.6400    0.0000 C   0  0
    6.6760   -1.0240    0.0000 C   0  0
    7.3750   -0.5850    0.0000 C   0  0
    8.1040   -0.9690    0.0000 C   0  0
    8.8020   -0.5300    0.0000 C   0  0
    9.5320   -0.9140    0.0000 C   0  0
   10.2300   -0.4750    0.0000 C   0  0
   10.9600   -0.8600    0.0000 C   0  0
   11.6580   -0.4200    0.0000 C   0  0
   12.3880   -0.8040    0.0000 C   0  0
   13.0860   -0.3650    0.0000 C   0  0
   13.8160   -0.7500    0.0000 C   0  0
   14.5140   -0.3100    0.0000 C   0  0
   15.2440   -0.6950    0.0000 C   0  0
   15.9420   -0.2550    0.0000 C   0  0
   16.6720   -0.6400    0.0000 C   0  0
   17.3700   -0.2000    0.0000 C   0  0
   18.1000   -0.5850    0.0000 C   0  0
   18.7980   -0.1450    0.0000 C   0  0
   19.5280   -0.5300    0.0000 C   0  0
   19.5590   -1.3540    0.0000 O   0  0
   20.8920    1.1740    0.0000 C   0  0
   20.8600    1.9980    0.0000 C   0  0
   21.5580    2.4380    0.0000 C   0  0
   21.5260    3.2620    0.0000 C   0  0
   22.2250    3.7020    0.0000 C   0  0
   22.1930    4.5260    0.0000 C   0  0
   22.8910    4.9660    0.0000 C   0  0
   22.8590    5.7910    0.0000 C   0  0
   23.5570    6.2300    0.0000 C   0  0
   23.5260    7.0550    0.0000 C   0  0
   24.2240    7.4940    0.0000 C   0  0
   24.9540    7.1100    0.0000 C   0  0
   24.9850    6.2850    0.0000 C   0  0
   24.2870    5.8460    0.0000 C   0  0
   24.3190    5.0210    0.0000 C   0  0
   23.6210    4.5820    0.0000 C   0  0
   23.6520    3.7570    0.0000 C   0  0
   22.9540    3.3170    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
PE(24:0/dm18:1(11Z))

> <Source_Id>
HMDB09743

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
16407

> <Molecular_Formula>
C47H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.661141

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   22.6870   -0.1690    0.0000 C   0  0
   21.9570    0.2160    0.0000 C   0  0  1  0  0  0
   21.2590   -0.2240    0.0000 C   0  0
   23.3850    0.2700    0.0000 O   0  0
   20.5300    0.1610    0.0000 O   0  0
   21.9260    1.0400    0.0000 O   0  0
   24.1150   -0.1140    0.0000 P   0  0
   24.5000    0.6160    0.0000 O   0  0
   23.7300   -0.8440    0.0000 O   0  0
   24.8450   -0.4990    0.0000 O   0  0
   25.5430   -0.0590    0.0000 C   0  0
   26.2730   -0.4440    0.0000 C   0  0
   26.9710   -0.0040    0.0000 N   0  0
    3.3950   -0.4990    0.0000 C   0  0
    4.1250   -0.8840    0.0000 C   0  0
    4.8230   -0.4440    0.0000 C   0  0
    5.5530   -0.8290    0.0000 C   0  0
    6.2510   -0.3890    0.0000 C   0  0
    6.9800   -0.7740    0.0000 C   0  0
    7.6790   -0.3340    0.0000 C   0  0
    8.4080   -0.7190    0.0000 C   0  0
    9.1060   -0.2790    0.0000 C   0  0
    9.8360   -0.6640    0.0000 C   0  0
   10.5340   -0.2240    0.0000 C   0  0
   11.2640   -0.6090    0.0000 C   0  0
   11.9620   -0.1690    0.0000 C   0  0
   12.6920   -0.5540    0.0000 C   0  0
   13.3900   -0.1140    0.0000 C   0  0
   14.1200   -0.4990    0.0000 C   0  0
   14.8180   -0.0590    0.0000 C   0  0
   15.5480   -0.4440    0.0000 C   0  0
   16.2460   -0.0040    0.0000 C   0  0
   16.9760   -0.3890    0.0000 C   0  0
   17.6740    0.0510    0.0000 C   0  0
   18.4040   -0.3340    0.0000 C   0  0
   19.1020    0.1060    0.0000 C   0  0
   19.8320   -0.2790    0.0000 C   0  0
   19.8630   -1.1030    0.0000 O   0  0
   21.1960    1.4250    0.0000 C   0  0
   21.1640    2.2490    0.0000 C   0  0
   21.8620    2.6890    0.0000 C   0  0
   21.8300    3.5130    0.0000 C   0  0
   22.5290    3.9530    0.0000 C   0  0
   22.4970    4.7770    0.0000 C   0  0
   23.1950    5.2170    0.0000 C   0  0
   23.1630    6.0410    0.0000 C   0  0
   23.8610    6.4810    0.0000 C   0  0
   24.5910    6.0960    0.0000 C   0  0
   24.6230    5.2720    0.0000 C   0  0
   23.9250    4.8320    0.0000 C   0  0
   23.9560    4.0080    0.0000 C   0  0
   23.2580    3.5680    0.0000 C   0  0
   23.2900    2.7440    0.0000 C   0  0
   22.5920    2.3040    0.0000 C   0  0
   22.6240    1.4800    0.0000 C   0  0
   23.3540    1.0950    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
PE(24:0/dm18:1(9Z))

> <Source_Id>
HMDB09744

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:0/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
16408

> <Molecular_Formula>
C47H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.661141

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   35.3610   -8.6560    0.0000 C   0  0
   35.3610   -9.4810    0.0000 C   0  0  1  0  0  0
   34.6460   -9.8940    0.0000 C   0  0
   36.0750   -8.2440    0.0000 O   0  0
   33.9320   -9.4810    0.0000 O   0  0
   36.0750   -9.8940    0.0000 O   0  0
   36.0750   -7.4190    0.0000 P   0  0
   35.2500   -7.4190    0.0000 O   0  0
   36.9000   -7.4190    0.0000 O   0  0
   36.0750   -6.5940    0.0000 O   0  0
   36.7900   -6.1810    0.0000 C   0  0
   36.7900   -5.3560    0.0000 C   0  0
   37.5040   -4.9440    0.0000 N   0  0
   28.9300  -10.7190    0.0000 C   0  0
   28.2160  -11.1310    0.0000 C   0  0
   27.5020  -10.7190    0.0000 C   0  0
   26.7870  -11.1310    0.0000 C   0  0
   26.0720  -10.7190    0.0000 C   0  0
   25.3580  -11.1310    0.0000 C   0  0
   24.6440  -10.7190    0.0000 C   0  0
   23.9290  -11.1310    0.0000 C   0  0
   23.2150  -10.7190    0.0000 C   0  0
   23.2150   -9.8940    0.0000 C   0  0
   23.9290   -9.4810    0.0000 C   0  0
   24.6440   -9.8940    0.0000 C   0  0
   25.3580   -9.4810    0.0000 C   0  0
   26.0720   -9.8940    0.0000 C   0  0
   26.7870   -9.4810    0.0000 C   0  0
   27.5020   -9.8940    0.0000 C   0  0
   28.2160   -9.4810    0.0000 C   0  0
   28.9300   -9.8940    0.0000 C   0  0
   29.6450   -9.4810    0.0000 C   0  0
   30.3590   -9.8940    0.0000 C   0  0
   31.0740   -9.4810    0.0000 C   0  0
   31.7880   -9.8940    0.0000 C   0  0
   32.5030   -9.4810    0.0000 C   0  0
   33.2170   -9.8940    0.0000 C   0  0
   33.2170  -10.7190    0.0000 O   0  0
   46.0780   -9.8940    0.0000 C   0  0
   45.3630   -9.4810    0.0000 C   0  0
   44.6490   -9.8940    0.0000 C   0  0
   43.9340   -9.4810    0.0000 C   0  0
   43.2200   -9.8940    0.0000 C   0  0
   42.5050   -9.4810    0.0000 C   0  0
   41.7910   -9.8940    0.0000 C   0  0
   41.0760   -9.4810    0.0000 C   0  0
   40.3620   -9.8940    0.0000 C   0  0
   39.6480   -9.4810    0.0000 C   0  0
   38.9330   -9.8940    0.0000 C   0  0
   38.2180   -9.4810    0.0000 C   0  0
   37.5040   -9.8940    0.0000 C   0  0
   36.7900   -9.4810    0.0000 C   0  0
   36.7900   -8.6560    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/14:0)

> <Source_Id>
HMDB09745

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16409

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   33.7300   -2.8140    0.0000 C   0  0
   33.7300   -1.9890    0.0000 C   0  0  1  0  0  0
   33.0150   -1.5770    0.0000 C   0  0
   33.0150   -3.2270    0.0000 O   0  0
   32.3010   -1.9890    0.0000 O   0  0
   34.4440   -1.5770    0.0000 O   0  0
   33.0150   -4.0520    0.0000 P   0  0
   33.8400   -4.0520    0.0000 O   0  0
   32.1900   -4.0520    0.0000 O   0  0
   33.0150   -4.8770    0.0000 O   0  0
   32.3010   -5.2890    0.0000 C   0  0
   32.3010   -6.1140    0.0000 C   0  0
   31.5860   -6.5270    0.0000 N   0  0
   23.7270   -6.9390    0.0000 C   0  0
   23.0120   -6.5270    0.0000 C   0  0
   23.0120   -5.7020    0.0000 C   0  0
   22.2980   -5.2890    0.0000 C   0  0
   22.2980   -4.4640    0.0000 C   0  0
   21.5840   -4.0520    0.0000 C   0  0
   21.5840   -3.2270    0.0000 C   0  0
   20.8690   -2.8140    0.0000 C   0  0
   20.8690   -1.9890    0.0000 C   0  0
   21.5840   -1.5770    0.0000 C   0  0
   22.2980   -1.9890    0.0000 C   0  0
   23.0120   -1.5770    0.0000 C   0  0
   23.7270   -1.9890    0.0000 C   0  0
   24.4410   -1.5770    0.0000 C   0  0
   25.1560   -1.9890    0.0000 C   0  0
   25.8700   -1.5770    0.0000 C   0  0
   26.5850   -1.9890    0.0000 C   0  0
   27.2990   -1.5770    0.0000 C   0  0
   28.0140   -1.9890    0.0000 C   0  0
   28.7280   -1.5770    0.0000 C   0  0
   29.4430   -1.9890    0.0000 C   0  0
   30.1570   -1.5770    0.0000 C   0  0
   30.8720   -1.9890    0.0000 C   0  0
   31.5860   -1.5770    0.0000 C   0  0
   31.5860   -0.7520    0.0000 O   0  0
   40.1600    0.8980    0.0000 C   0  0
   40.8740    0.4860    0.0000 C   0  0
   40.8740   -0.3390    0.0000 C   0  0
   41.5890   -0.7520    0.0000 C   0  0
   41.5890   -1.5770    0.0000 C   0  0
   40.8740   -1.9890    0.0000 C   0  0
   40.1600   -1.5770    0.0000 C   0  0
   39.4450   -1.9890    0.0000 C   0  0
   38.7310   -1.5770    0.0000 C   0  0
   38.0160   -1.9890    0.0000 C   0  0
   37.3020   -1.5770    0.0000 C   0  0
   36.5870   -1.9890    0.0000 C   0  0
   35.8730   -1.5770    0.0000 C   0  0
   35.1580   -1.9890    0.0000 C   0  0
   35.1580   -2.8140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/14:1(9Z))

> <Source_Id>
HMDB09746

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/14:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
16410

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   34.0740   -2.7140    0.0000 C   0  0
   34.0740   -1.8900    0.0000 C   0  0  1  0  0  0
   33.3600   -1.4770    0.0000 C   0  0
   33.3600   -3.1270    0.0000 O   0  0
   32.6450   -1.8900    0.0000 O   0  0
   34.7890   -1.4770    0.0000 O   0  0
   33.3600   -3.9520    0.0000 P   0  0
   34.1850   -3.9520    0.0000 O   0  0
   32.5350   -3.9520    0.0000 O   0  0
   33.3600   -4.7770    0.0000 O   0  0
   32.6450   -5.1900    0.0000 C   0  0
   32.6450   -6.0140    0.0000 C   0  0
   31.9310   -6.4270    0.0000 N   0  0
   24.0720   -6.8400    0.0000 C   0  0
   23.3570   -6.4270    0.0000 C   0  0
   23.3570   -5.6020    0.0000 C   0  0
   22.6430   -5.1900    0.0000 C   0  0
   22.6430   -4.3640    0.0000 C   0  0
   21.9280   -3.9520    0.0000 C   0  0
   21.9280   -3.1270    0.0000 C   0  0
   21.2140   -2.7140    0.0000 C   0  0
   21.2140   -1.8900    0.0000 C   0  0
   21.9280   -1.4770    0.0000 C   0  0
   22.6430   -1.8900    0.0000 C   0  0
   23.3570   -1.4770    0.0000 C   0  0
   24.0720   -1.8900    0.0000 C   0  0
   24.7860   -1.4770    0.0000 C   0  0
   25.5010   -1.8900    0.0000 C   0  0
   26.2150   -1.4770    0.0000 C   0  0
   26.9300   -1.8900    0.0000 C   0  0
   27.6440   -1.4770    0.0000 C   0  0
   28.3580   -1.8900    0.0000 C   0  0
   29.0730   -1.4770    0.0000 C   0  0
   29.7880   -1.8900    0.0000 C   0  0
   30.5020   -1.4770    0.0000 C   0  0
   31.2160   -1.8900    0.0000 C   0  0
   31.9310   -1.4770    0.0000 C   0  0
   31.9310   -0.6520    0.0000 O   0  0
   45.5060   -1.8900    0.0000 C   0  0
   44.7910   -1.4770    0.0000 C   0  0
   44.0770   -1.8900    0.0000 C   0  0
   43.3620   -1.4770    0.0000 C   0  0
   42.6480   -1.8900    0.0000 C   0  0
   41.9340   -1.4770    0.0000 C   0  0
   41.2190   -1.8900    0.0000 C   0  0
   40.5040   -1.4770    0.0000 C   0  0
   39.7900   -1.8900    0.0000 C   0  0
   39.0760   -1.4770    0.0000 C   0  0
   38.3610   -1.8900    0.0000 C   0  0
   37.6470   -1.4770    0.0000 C   0  0
   36.9320   -1.8900    0.0000 C   0  0
   36.2180   -1.4770    0.0000 C   0  0
   35.5030   -1.8900    0.0000 C   0  0
   35.5030   -2.7140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/15:0)

> <Source_Id>
HMDB09747

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16411

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   35.5700   -8.9380    0.0000 C   0  0
   35.5700   -9.7630    0.0000 C   0  0  1  0  0  0
   34.8550  -10.1760    0.0000 C   0  0
   36.2840   -8.5260    0.0000 O   0  0
   34.1400   -9.7630    0.0000 O   0  0
   36.2840  -10.1760    0.0000 O   0  0
   36.2840   -7.7010    0.0000 P   0  0
   35.4590   -7.7010    0.0000 O   0  0
   37.1090   -7.7010    0.0000 O   0  0
   36.2840   -6.8760    0.0000 O   0  0
   36.9980   -6.4630    0.0000 C   0  0
   36.9980   -5.6380    0.0000 C   0  0
   37.7130   -5.2260    0.0000 N   0  0
   29.1390  -11.0010    0.0000 C   0  0
   28.4250  -11.4130    0.0000 C   0  0
   27.7100  -11.0010    0.0000 C   0  0
   26.9960  -11.4130    0.0000 C   0  0
   26.2810  -11.0010    0.0000 C   0  0
   25.5670  -11.4130    0.0000 C   0  0
   24.8520  -11.0010    0.0000 C   0  0
   24.1380  -11.4130    0.0000 C   0  0
   23.4240  -11.0010    0.0000 C   0  0
   23.4240  -10.1760    0.0000 C   0  0
   24.1380   -9.7630    0.0000 C   0  0
   24.8520  -10.1760    0.0000 C   0  0
   25.5670   -9.7630    0.0000 C   0  0
   26.2810  -10.1760    0.0000 C   0  0
   26.9960   -9.7630    0.0000 C   0  0
   27.7100  -10.1760    0.0000 C   0  0
   28.4250   -9.7630    0.0000 C   0  0
   29.1390  -10.1760    0.0000 C   0  0
   29.8540   -9.7630    0.0000 C   0  0
   30.5680  -10.1760    0.0000 C   0  0
   31.2830   -9.7630    0.0000 C   0  0
   31.9970  -10.1760    0.0000 C   0  0
   32.7120   -9.7630    0.0000 C   0  0
   33.4260  -10.1760    0.0000 C   0  0
   33.4260  -11.0010    0.0000 O   0  0
   47.7160  -10.1760    0.0000 C   0  0
   47.0010   -9.7630    0.0000 C   0  0
   46.2860  -10.1760    0.0000 C   0  0
   45.5720   -9.7630    0.0000 C   0  0
   44.8580  -10.1760    0.0000 C   0  0
   44.1430   -9.7630    0.0000 C   0  0
   43.4290  -10.1760    0.0000 C   0  0
   42.7140   -9.7630    0.0000 C   0  0
   42.0000  -10.1760    0.0000 C   0  0
   41.2850   -9.7630    0.0000 C   0  0
   40.5710  -10.1760    0.0000 C   0  0
   39.8560   -9.7630    0.0000 C   0  0
   39.1420  -10.1760    0.0000 C   0  0
   38.4270   -9.7630    0.0000 C   0  0
   37.7130  -10.1760    0.0000 C   0  0
   36.9980   -9.7630    0.0000 C   0  0
   36.9980   -8.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/16:0)

> <Source_Id>
HMDB09748

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16412

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.7130   -2.5490    0.0000 C   0  0
   33.7130   -1.7240    0.0000 C   0  0  1  0  0  0
   32.9990   -1.3120    0.0000 C   0  0
   32.9990   -2.9620    0.0000 O   0  0
   32.2840   -1.7240    0.0000 O   0  0
   34.4280   -1.3120    0.0000 O   0  0
   32.9990   -3.7870    0.0000 P   0  0
   33.8240   -3.7870    0.0000 O   0  0
   32.1740   -3.7870    0.0000 O   0  0
   32.9990   -4.6120    0.0000 O   0  0
   32.2840   -5.0240    0.0000 C   0  0
   32.2840   -5.8490    0.0000 C   0  0
   31.5700   -6.2620    0.0000 N   0  0
   23.7110   -6.6740    0.0000 C   0  0
   22.9960   -6.2620    0.0000 C   0  0
   22.9960   -5.4370    0.0000 C   0  0
   22.2820   -5.0240    0.0000 C   0  0
   22.2820   -4.1990    0.0000 C   0  0
   21.5670   -3.7870    0.0000 C   0  0
   21.5670   -2.9620    0.0000 C   0  0
   20.8530   -2.5490    0.0000 C   0  0
   20.8530   -1.7240    0.0000 C   0  0
   21.5670   -1.3120    0.0000 C   0  0
   22.2820   -1.7240    0.0000 C   0  0
   22.9960   -1.3120    0.0000 C   0  0
   23.7110   -1.7240    0.0000 C   0  0
   24.4250   -1.3120    0.0000 C   0  0
   25.1400   -1.7240    0.0000 C   0  0
   25.8540   -1.3120    0.0000 C   0  0
   26.5690   -1.7240    0.0000 C   0  0
   27.2830   -1.3120    0.0000 C   0  0
   27.9980   -1.7240    0.0000 C   0  0
   28.7120   -1.3120    0.0000 C   0  0
   29.4260   -1.7240    0.0000 C   0  0
   30.1410   -1.3120    0.0000 C   0  0
   30.8550   -1.7240    0.0000 C   0  0
   31.5700   -1.3120    0.0000 C   0  0
   31.5700   -0.4870    0.0000 O   0  0
   39.4290    2.4010    0.0000 C   0  0
   40.1440    1.9880    0.0000 C   0  0
   40.1440    1.1630    0.0000 C   0  0
   40.8580    0.7510    0.0000 C   0  0
   40.8580   -0.0740    0.0000 C   0  0
   41.5720   -0.4870    0.0000 C   0  0
   41.5720   -1.3120    0.0000 C   0  0
   40.8580   -1.7240    0.0000 C   0  0
   40.1440   -1.3120    0.0000 C   0  0
   39.4290   -1.7240    0.0000 C   0  0
   38.7150   -1.3120    0.0000 C   0  0
   38.0000   -1.7240    0.0000 C   0  0
   37.2860   -1.3120    0.0000 C   0  0
   36.5710   -1.7240    0.0000 C   0  0
   35.8570   -1.3120    0.0000 C   0  0
   35.1420   -1.7240    0.0000 C   0  0
   35.1420   -2.5490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/16:1(9Z))

> <Source_Id>
HMDB09749

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16413

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   35.7570   -9.2250    0.0000 C   0  0
   35.7570  -10.0500    0.0000 C   0  0  1  0  0  0
   35.0430  -10.4630    0.0000 C   0  0
   36.4720   -8.8130    0.0000 O   0  0
   34.3280  -10.0500    0.0000 O   0  0
   36.4720  -10.4630    0.0000 O   0  0
   36.4720   -7.9880    0.0000 P   0  0
   35.6470   -7.9880    0.0000 O   0  0
   37.2970   -7.9880    0.0000 O   0  0
   36.4720   -7.1630    0.0000 O   0  0
   37.1860   -6.7500    0.0000 C   0  0
   37.1860   -5.9250    0.0000 C   0  0
   37.9010   -5.5130    0.0000 N   0  0
   29.3270  -11.2880    0.0000 C   0  0
   28.6130  -11.7000    0.0000 C   0  0
   27.8980  -11.2880    0.0000 C   0  0
   27.1840  -11.7000    0.0000 C   0  0
   26.4690  -11.2880    0.0000 C   0  0
   25.7550  -11.7000    0.0000 C   0  0
   25.0400  -11.2880    0.0000 C   0  0
   24.3260  -11.7000    0.0000 C   0  0
   23.6110  -11.2880    0.0000 C   0  0
   23.6110  -10.4630    0.0000 C   0  0
   24.3260  -10.0500    0.0000 C   0  0
   25.0400  -10.4630    0.0000 C   0  0
   25.7550  -10.0500    0.0000 C   0  0
   26.4690  -10.4630    0.0000 C   0  0
   27.1840  -10.0500    0.0000 C   0  0
   27.8980  -10.4630    0.0000 C   0  0
   28.6130  -10.0500    0.0000 C   0  0
   29.3270  -10.4630    0.0000 C   0  0
   30.0420  -10.0500    0.0000 C   0  0
   30.7560  -10.4630    0.0000 C   0  0
   31.4700  -10.0500    0.0000 C   0  0
   32.1850  -10.4630    0.0000 C   0  0
   32.8990  -10.0500    0.0000 C   0  0
   33.6140  -10.4630    0.0000 C   0  0
   33.6140  -11.2880    0.0000 O   0  0
   49.3320  -10.4630    0.0000 C   0  0
   48.6180  -10.0500    0.0000 C   0  0
   47.9030  -10.4630    0.0000 C   0  0
   47.1890  -10.0500    0.0000 C   0  0
   46.4740  -10.4630    0.0000 C   0  0
   45.7600  -10.0500    0.0000 C   0  0
   45.0450  -10.4630    0.0000 C   0  0
   44.3310  -10.0500    0.0000 C   0  0
   43.6160  -10.4630    0.0000 C   0  0
   42.9020  -10.0500    0.0000 C   0  0
   42.1880  -10.4630    0.0000 C   0  0
   41.4730  -10.0500    0.0000 C   0  0
   40.7590  -10.4630    0.0000 C   0  0
   40.0440  -10.0500    0.0000 C   0  0
   39.3300  -10.4630    0.0000 C   0  0
   38.6150  -10.0500    0.0000 C   0  0
   37.9010  -10.4630    0.0000 C   0  0
   37.1860  -10.0500    0.0000 C   0  0
   37.1860   -9.2250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:0)

> <Source_Id>
HMDB09750

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16414

> <Molecular_Formula>
C47H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.9260   -2.2900    0.0000 C   0  0
   33.9260   -1.4650    0.0000 C   0  0  1  0  0  0
   33.2120   -1.0520    0.0000 C   0  0
   33.2120   -2.7020    0.0000 O   0  0
   32.4970   -1.4650    0.0000 O   0  0
   34.6410   -1.0520    0.0000 O   0  0
   33.2120   -3.5280    0.0000 P   0  0
   34.0370   -3.5280    0.0000 O   0  0
   32.3870   -3.5280    0.0000 O   0  0
   33.2120   -4.3520    0.0000 O   0  0
   32.4970   -4.7650    0.0000 C   0  0
   32.4970   -5.5900    0.0000 C   0  0
   31.7830   -6.0020    0.0000 N   0  0
   23.9240   -6.4150    0.0000 C   0  0
   23.2090   -6.0020    0.0000 C   0  0
   23.2090   -5.1780    0.0000 C   0  0
   22.4950   -4.7650    0.0000 C   0  0
   22.4950   -3.9400    0.0000 C   0  0
   21.7800   -3.5280    0.0000 C   0  0
   21.7800   -2.7020    0.0000 C   0  0
   21.0660   -2.2900    0.0000 C   0  0
   21.0660   -1.4650    0.0000 C   0  0
   21.7800   -1.0520    0.0000 C   0  0
   22.4950   -1.4650    0.0000 C   0  0
   23.2090   -1.0520    0.0000 C   0  0
   23.9240   -1.4650    0.0000 C   0  0
   24.6380   -1.0520    0.0000 C   0  0
   25.3530   -1.4650    0.0000 C   0  0
   26.0670   -1.0520    0.0000 C   0  0
   26.7820   -1.4650    0.0000 C   0  0
   27.4960   -1.0520    0.0000 C   0  0
   28.2100   -1.4650    0.0000 C   0  0
   28.9250   -1.0520    0.0000 C   0  0
   29.6390   -1.4650    0.0000 C   0  0
   30.3540   -1.0520    0.0000 C   0  0
   31.0680   -1.4650    0.0000 C   0  0
   31.7830   -1.0520    0.0000 C   0  0
   31.7830   -0.2280    0.0000 O   0  0
   41.0710    2.6600    0.0000 C   0  0
   41.7850    2.2480    0.0000 C   0  0
   41.7850    1.4220    0.0000 C   0  0
   42.5000    1.0100    0.0000 C   0  0
   42.5000    0.1850    0.0000 C   0  0
   43.2140   -0.2280    0.0000 C   0  0
   43.2140   -1.0520    0.0000 C   0  0
   42.5000   -1.4650    0.0000 C   0  0
   41.7850   -1.0520    0.0000 C   0  0
   41.0710   -1.4650    0.0000 C   0  0
   40.3560   -1.0520    0.0000 C   0  0
   39.6420   -1.4650    0.0000 C   0  0
   38.9280   -1.0520    0.0000 C   0  0
   38.2130   -1.4650    0.0000 C   0  0
   37.4990   -1.0520    0.0000 C   0  0
   36.7840   -1.4650    0.0000 C   0  0
   36.0700   -1.0520    0.0000 C   0  0
   35.3550   -1.4650    0.0000 C   0  0
   35.3550   -2.2900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:1(11Z))

> <Source_Id>
HMDB09751

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16415

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.6060   -2.2780    0.0000 C   0  0
   33.6060   -1.4530    0.0000 C   0  0  1  0  0  0
   32.8920   -1.0400    0.0000 C   0  0
   32.8920   -2.6900    0.0000 O   0  0
   32.1770   -1.4530    0.0000 O   0  0
   34.3210   -1.0400    0.0000 O   0  0
   32.8920   -3.5150    0.0000 P   0  0
   33.7170   -3.5150    0.0000 O   0  0
   32.0670   -3.5150    0.0000 O   0  0
   32.8920   -4.3400    0.0000 O   0  0
   32.1770   -4.7530    0.0000 C   0  0
   32.1770   -5.5780    0.0000 C   0  0
   31.4630   -5.9900    0.0000 N   0  0
   23.6040   -6.4030    0.0000 C   0  0
   22.8890   -5.9900    0.0000 C   0  0
   22.8890   -5.1650    0.0000 C   0  0
   22.1750   -4.7530    0.0000 C   0  0
   22.1750   -3.9280    0.0000 C   0  0
   21.4600   -3.5150    0.0000 C   0  0
   21.4600   -2.6900    0.0000 C   0  0
   20.7460   -2.2780    0.0000 C   0  0
   20.7460   -1.4530    0.0000 C   0  0
   21.4600   -1.0400    0.0000 C   0  0
   22.1750   -1.4530    0.0000 C   0  0
   22.8890   -1.0400    0.0000 C   0  0
   23.6040   -1.4530    0.0000 C   0  0
   24.3180   -1.0400    0.0000 C   0  0
   25.0320   -1.4530    0.0000 C   0  0
   25.7470   -1.0400    0.0000 C   0  0
   26.4620   -1.4530    0.0000 C   0  0
   27.1760   -1.0400    0.0000 C   0  0
   27.8900   -1.4530    0.0000 C   0  0
   28.6050   -1.0400    0.0000 C   0  0
   29.3190   -1.4530    0.0000 C   0  0
   30.0340   -1.0400    0.0000 C   0  0
   30.7480   -1.4530    0.0000 C   0  0
   31.4630   -1.0400    0.0000 C   0  0
   31.4630   -0.2150    0.0000 O   0  0
   38.6080    3.9100    0.0000 C   0  0
   39.3220    3.4970    0.0000 C   0  0
   39.3220    2.6720    0.0000 C   0  0
   40.0360    2.2600    0.0000 C   0  0
   40.0360    1.4350    0.0000 C   0  0
   40.7510    1.0220    0.0000 C   0  0
   40.7510    0.1970    0.0000 C   0  0
   41.4650   -0.2150    0.0000 C   0  0
   41.4650   -1.0400    0.0000 C   0  0
   40.7510   -1.4530    0.0000 C   0  0
   40.0360   -1.0400    0.0000 C   0  0
   39.3220   -1.4530    0.0000 C   0  0
   38.6080   -1.0400    0.0000 C   0  0
   37.8930   -1.4530    0.0000 C   0  0
   37.1780   -1.0400    0.0000 C   0  0
   36.4640   -1.4530    0.0000 C   0  0
   35.7500   -1.0400    0.0000 C   0  0
   35.0350   -1.4530    0.0000 C   0  0
   35.0350   -2.2780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:1(9Z))

> <Source_Id>
HMDB09752

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16416

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.7560   -2.3390    0.0000 C   0  0
   33.7560   -1.5140    0.0000 C   0  0  1  0  0  0
   33.0410   -1.1020    0.0000 C   0  0
   33.0410   -2.7520    0.0000 O   0  0
   32.3270   -1.5140    0.0000 O   0  0
   34.4700   -1.1020    0.0000 O   0  0
   33.0410   -3.5770    0.0000 P   0  0
   33.8660   -3.5770    0.0000 O   0  0
   32.2160   -3.5770    0.0000 O   0  0
   33.0410   -4.4020    0.0000 O   0  0
   32.3270   -4.8140    0.0000 C   0  0
   32.3270   -5.6390    0.0000 C   0  0
   31.6120   -6.0520    0.0000 N   0  0
   23.7530   -6.4640    0.0000 C   0  0
   23.0380   -6.0520    0.0000 C   0  0
   23.0380   -5.2270    0.0000 C   0  0
   22.3240   -4.8140    0.0000 C   0  0
   22.3240   -3.9890    0.0000 C   0  0
   21.6100   -3.5770    0.0000 C   0  0
   21.6100   -2.7520    0.0000 C   0  0
   20.8950   -2.3390    0.0000 C   0  0
   20.8950   -1.5140    0.0000 C   0  0
   21.6100   -1.1020    0.0000 C   0  0
   22.3240   -1.5140    0.0000 C   0  0
   23.0380   -1.1020    0.0000 C   0  0
   23.7530   -1.5140    0.0000 C   0  0
   24.4670   -1.1020    0.0000 C   0  0
   25.1820   -1.5140    0.0000 C   0  0
   25.8960   -1.1020    0.0000 C   0  0
   26.6110   -1.5140    0.0000 C   0  0
   27.3250   -1.1020    0.0000 C   0  0
   28.0400   -1.5140    0.0000 C   0  0
   28.7540   -1.1020    0.0000 C   0  0
   29.4690   -1.5140    0.0000 C   0  0
   30.1830   -1.1020    0.0000 C   0  0
   30.8980   -1.5140    0.0000 C   0  0
   31.6120   -1.1020    0.0000 C   0  0
   31.6120   -0.2770    0.0000 O   0  0
   38.7570    1.3730    0.0000 C   0  0
   39.4710    0.9610    0.0000 C   0  0
   40.1860    1.3730    0.0000 C   0  0
   40.9000    0.9610    0.0000 C   0  0
   41.6150    1.3730    0.0000 C   0  0
   42.3290    0.9610    0.0000 C   0  0
   42.3290    0.1360    0.0000 C   0  0
   41.6150   -0.2770    0.0000 C   0  0
   41.6150   -1.1020    0.0000 C   0  0
   40.9000   -1.5140    0.0000 C   0  0
   40.1860   -1.1020    0.0000 C   0  0
   39.4710   -1.5140    0.0000 C   0  0
   38.7570   -1.1020    0.0000 C   0  0
   38.0420   -1.5140    0.0000 C   0  0
   37.3280   -1.1020    0.0000 C   0  0
   36.6130   -1.5140    0.0000 C   0  0
   35.8990   -1.1020    0.0000 C   0  0
   35.1840   -1.5140    0.0000 C   0  0
   35.1840   -2.3390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09753

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16417

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   35.1380   -8.3440    0.0000 C   0  0
   35.1380   -9.1680    0.0000 C   0  0  1  0  0  0
   34.4240   -9.5810    0.0000 C   0  0
   35.8530   -7.9310    0.0000 O   0  0
   33.7100   -9.1680    0.0000 O   0  0
   35.8530   -9.5810    0.0000 O   0  0
   35.8530   -7.1060    0.0000 P   0  0
   35.0280   -7.1060    0.0000 O   0  0
   36.6780   -7.1060    0.0000 O   0  0
   35.8530   -6.2810    0.0000 O   0  0
   36.5680   -5.8680    0.0000 C   0  0
   36.5680   -5.0440    0.0000 C   0  0
   37.2820   -4.6310    0.0000 N   0  0
   28.7080  -10.4060    0.0000 C   0  0
   27.9940  -10.8180    0.0000 C   0  0
   27.2790  -10.4060    0.0000 C   0  0
   26.5650  -10.8180    0.0000 C   0  0
   25.8500  -10.4060    0.0000 C   0  0
   25.1360  -10.8180    0.0000 C   0  0
   24.4220  -10.4060    0.0000 C   0  0
   23.7070  -10.8180    0.0000 C   0  0
   22.9920  -10.4060    0.0000 C   0  0
   22.9920   -9.5810    0.0000 C   0  0
   23.7070   -9.1680    0.0000 C   0  0
   24.4220   -9.5810    0.0000 C   0  0
   25.1360   -9.1680    0.0000 C   0  0
   25.8500   -9.5810    0.0000 C   0  0
   26.5650   -9.1680    0.0000 C   0  0
   27.2790   -9.5810    0.0000 C   0  0
   27.9940   -9.1680    0.0000 C   0  0
   28.7080   -9.5810    0.0000 C   0  0
   29.4230   -9.1680    0.0000 C   0  0
   30.1370   -9.5810    0.0000 C   0  0
   30.8520   -9.1680    0.0000 C   0  0
   31.5660   -9.5810    0.0000 C   0  0
   32.2810   -9.1680    0.0000 C   0  0
   32.9950   -9.5810    0.0000 C   0  0
   32.9950  -10.4060    0.0000 O   0  0
   37.9960   -8.3440    0.0000 C   0  0
   38.7110   -7.9310    0.0000 C   0  0
   38.7110   -7.1060    0.0000 C   0  0
   39.4250   -6.6940    0.0000 C   0  0
   39.4250   -5.8680    0.0000 C   0  0
   40.1400   -5.4560    0.0000 C   0  0
   40.8540   -5.8680    0.0000 C   0  0
   40.8540   -6.6940    0.0000 C   0  0
   41.5690   -7.1060    0.0000 C   0  0
   41.5690   -7.9310    0.0000 C   0  0
   40.8540   -8.3440    0.0000 C   0  0
   40.8540   -9.1680    0.0000 C   0  0
   40.1400   -9.5810    0.0000 C   0  0
   39.4250   -9.1680    0.0000 C   0  0
   38.7110   -9.5810    0.0000 C   0  0
   37.9960   -9.1680    0.0000 C   0  0
   37.2820   -9.5810    0.0000 C   0  0
   36.5680   -9.1680    0.0000 C   0  0
   36.5680   -8.3440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09754

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16418

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   33.7560   -2.2480    0.0000 C   0  0
   33.7560   -1.4230    0.0000 C   0  0  1  0  0  0
   33.0410   -1.0100    0.0000 C   0  0
   33.0410   -2.6600    0.0000 O   0  0
   32.3270   -1.4230    0.0000 O   0  0
   34.4700   -1.0100    0.0000 O   0  0
   33.0410   -3.4850    0.0000 P   0  0
   33.8660   -3.4850    0.0000 O   0  0
   32.2160   -3.4850    0.0000 O   0  0
   33.0410   -4.3100    0.0000 O   0  0
   32.3270   -4.7230    0.0000 C   0  0
   32.3270   -5.5480    0.0000 C   0  0
   31.6120   -5.9600    0.0000 N   0  0
   23.7530   -6.3730    0.0000 C   0  0
   23.0380   -5.9600    0.0000 C   0  0
   23.0380   -5.1350    0.0000 C   0  0
   22.3240   -4.7230    0.0000 C   0  0
   22.3240   -3.8980    0.0000 C   0  0
   21.6100   -3.4850    0.0000 C   0  0
   21.6100   -2.6600    0.0000 C   0  0
   20.8950   -2.2480    0.0000 C   0  0
   20.8950   -1.4230    0.0000 C   0  0
   21.6100   -1.0100    0.0000 C   0  0
   22.3240   -1.4230    0.0000 C   0  0
   23.0380   -1.0100    0.0000 C   0  0
   23.7530   -1.4230    0.0000 C   0  0
   24.4670   -1.0100    0.0000 C   0  0
   25.1820   -1.4230    0.0000 C   0  0
   25.8960   -1.0100    0.0000 C   0  0
   26.6110   -1.4230    0.0000 C   0  0
   27.3250   -1.0100    0.0000 C   0  0
   28.0400   -1.4230    0.0000 C   0  0
   28.7540   -1.0100    0.0000 C   0  0
   29.4690   -1.4230    0.0000 C   0  0
   30.1830   -1.0100    0.0000 C   0  0
   30.8980   -1.4230    0.0000 C   0  0
   31.6120   -1.0100    0.0000 C   0  0
   31.6120   -0.1850    0.0000 O   0  0
   39.4710    2.7020    0.0000 C   0  0
   40.1860    2.2900    0.0000 C   0  0
   40.9000    2.7020    0.0000 C   0  0
   41.6150    2.2900    0.0000 C   0  0
   41.6150    1.4650    0.0000 C   0  0
   42.3290    1.0520    0.0000 C   0  0
   42.3290    0.2270    0.0000 C   0  0
   41.6150   -0.1850    0.0000 C   0  0
   41.6150   -1.0100    0.0000 C   0  0
   40.9000   -1.4230    0.0000 C   0  0
   40.1860   -1.0100    0.0000 C   0  0
   39.4710   -1.4230    0.0000 C   0  0
   38.7570   -1.0100    0.0000 C   0  0
   38.0420   -1.4230    0.0000 C   0  0
   37.3280   -1.0100    0.0000 C   0  0
   36.6130   -1.4230    0.0000 C   0  0
   35.8990   -1.0100    0.0000 C   0  0
   35.1840   -1.4230    0.0000 C   0  0
   35.1840   -2.2480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09755

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16419

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   35.1380   -8.2380    0.0000 C   0  0
   35.1380   -9.0630    0.0000 C   0  0  1  0  0  0
   34.4240   -9.4750    0.0000 C   0  0
   35.8530   -7.8250    0.0000 O   0  0
   33.7100   -9.0630    0.0000 O   0  0
   35.8530   -9.4750    0.0000 O   0  0
   35.8530   -7.0000    0.0000 P   0  0
   35.0280   -7.0000    0.0000 O   0  0
   36.6780   -7.0000    0.0000 O   0  0
   35.8530   -6.1750    0.0000 O   0  0
   36.5680   -5.7630    0.0000 C   0  0
   36.5680   -4.9380    0.0000 C   0  0
   37.2820   -4.5250    0.0000 N   0  0
   28.7080  -10.3000    0.0000 C   0  0
   27.9940  -10.7130    0.0000 C   0  0
   27.2790  -10.3000    0.0000 C   0  0
   26.5650  -10.7130    0.0000 C   0  0
   25.8500  -10.3000    0.0000 C   0  0
   25.1360  -10.7130    0.0000 C   0  0
   24.4220  -10.3000    0.0000 C   0  0
   23.7070  -10.7130    0.0000 C   0  0
   22.9920  -10.3000    0.0000 C   0  0
   22.9920   -9.4750    0.0000 C   0  0
   23.7070   -9.0630    0.0000 C   0  0
   24.4220   -9.4750    0.0000 C   0  0
   25.1360   -9.0630    0.0000 C   0  0
   25.8500   -9.4750    0.0000 C   0  0
   26.5650   -9.0630    0.0000 C   0  0
   27.2790   -9.4750    0.0000 C   0  0
   27.9940   -9.0630    0.0000 C   0  0
   28.7080   -9.4750    0.0000 C   0  0
   29.4230   -9.0630    0.0000 C   0  0
   30.1370   -9.4750    0.0000 C   0  0
   30.8520   -9.0630    0.0000 C   0  0
   31.5660   -9.4750    0.0000 C   0  0
   32.2810   -9.0630    0.0000 C   0  0
   32.9950   -9.4750    0.0000 C   0  0
   32.9950  -10.3000    0.0000 O   0  0
   37.2820   -7.0000    0.0000 C   0  0
   37.9960   -6.5880    0.0000 C   0  0
   37.9960   -5.7630    0.0000 C   0  0
   38.7110   -5.3500    0.0000 C   0  0
   39.4250   -5.7630    0.0000 C   0  0
   40.1400   -5.3500    0.0000 C   0  0
   40.8540   -5.7630    0.0000 C   0  0
   40.8540   -6.5880    0.0000 C   0  0
   41.5690   -7.0000    0.0000 C   0  0
   41.5690   -7.8250    0.0000 C   0  0
   40.8540   -8.2380    0.0000 C   0  0
   40.8540   -9.0630    0.0000 C   0  0
   40.1400   -9.4750    0.0000 C   0  0
   39.4250   -9.0630    0.0000 C   0  0
   38.7110   -9.4750    0.0000 C   0  0
   37.9960   -9.0630    0.0000 C   0  0
   37.2820   -9.4750    0.0000 C   0  0
   36.5680   -9.0630    0.0000 C   0  0
   36.5680   -8.2380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB09756

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16420

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.9260   -9.5170    0.0000 C   0  0
   35.9260  -10.3420    0.0000 C   0  0  1  0  0  0
   35.2120  -10.7540    0.0000 C   0  0
   36.6410   -9.1040    0.0000 O   0  0
   34.4970  -10.3420    0.0000 O   0  0
   36.6410  -10.7540    0.0000 O   0  0
   36.6410   -8.2790    0.0000 P   0  0
   35.8160   -8.2790    0.0000 O   0  0
   37.4660   -8.2790    0.0000 O   0  0
   36.6410   -7.4540    0.0000 O   0  0
   37.3550   -7.0420    0.0000 C   0  0
   37.3550   -6.2170    0.0000 C   0  0
   38.0700   -5.8040    0.0000 N   0  0
   29.4960  -11.5790    0.0000 C   0  0
   28.7820  -11.9920    0.0000 C   0  0
   28.0670  -11.5790    0.0000 C   0  0
   27.3520  -11.9920    0.0000 C   0  0
   26.6380  -11.5790    0.0000 C   0  0
   25.9240  -11.9920    0.0000 C   0  0
   25.2090  -11.5790    0.0000 C   0  0
   24.4950  -11.9920    0.0000 C   0  0
   23.7800  -11.5790    0.0000 C   0  0
   23.7800  -10.7540    0.0000 C   0  0
   24.4950  -10.3420    0.0000 C   0  0
   25.2090  -10.7540    0.0000 C   0  0
   25.9240  -10.3420    0.0000 C   0  0
   26.6380  -10.7540    0.0000 C   0  0
   27.3520  -10.3420    0.0000 C   0  0
   28.0670  -10.7540    0.0000 C   0  0
   28.7820  -10.3420    0.0000 C   0  0
   29.4960  -10.7540    0.0000 C   0  0
   30.2100  -10.3420    0.0000 C   0  0
   30.9250  -10.7540    0.0000 C   0  0
   31.6390  -10.3420    0.0000 C   0  0
   32.3540  -10.7540    0.0000 C   0  0
   33.0680  -10.3420    0.0000 C   0  0
   33.7830  -10.7540    0.0000 C   0  0
   33.7830  -11.5790    0.0000 O   0  0
   50.9300  -10.7540    0.0000 C   0  0
   50.2160  -10.3420    0.0000 C   0  0
   49.5010  -10.7540    0.0000 C   0  0
   48.7870  -10.3420    0.0000 C   0  0
   48.0720  -10.7540    0.0000 C   0  0
   47.3580  -10.3420    0.0000 C   0  0
   46.6430  -10.7540    0.0000 C   0  0
   45.9290  -10.3420    0.0000 C   0  0
   45.2140  -10.7540    0.0000 C   0  0
   44.5000  -10.3420    0.0000 C   0  0
   43.7850  -10.7540    0.0000 C   0  0
   43.0710  -10.3420    0.0000 C   0  0
   42.3560  -10.7540    0.0000 C   0  0
   41.6420  -10.3420    0.0000 C   0  0
   40.9280  -10.7540    0.0000 C   0  0
   40.2130  -10.3420    0.0000 C   0  0
   39.4980  -10.7540    0.0000 C   0  0
   38.7840  -10.3420    0.0000 C   0  0
   38.0700  -10.7540    0.0000 C   0  0
   37.3550  -10.3420    0.0000 C   0  0
   37.3550   -9.5170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:0)

> <Source_Id>
HMDB09757

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16421

> <Molecular_Formula>
C49H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   33.8090   -2.0120    0.0000 C   0  0
   33.8090   -1.1870    0.0000 C   0  0  1  0  0  0
   33.0950   -0.7750    0.0000 C   0  0
   33.0950   -2.4250    0.0000 O   0  0
   32.3800   -1.1870    0.0000 O   0  0
   34.5240   -0.7750    0.0000 O   0  0
   33.0950   -3.2500    0.0000 P   0  0
   33.9200   -3.2500    0.0000 O   0  0
   32.2700   -3.2500    0.0000 O   0  0
   33.0950   -4.0750    0.0000 O   0  0
   32.3800   -4.4870    0.0000 C   0  0
   32.3800   -5.3120    0.0000 C   0  0
   31.6660   -5.7250    0.0000 N   0  0
   23.8070   -6.1370    0.0000 C   0  0
   23.0920   -5.7250    0.0000 C   0  0
   23.0920   -4.9000    0.0000 C   0  0
   22.3780   -4.4870    0.0000 C   0  0
   22.3780   -3.6620    0.0000 C   0  0
   21.6630   -3.2500    0.0000 C   0  0
   21.6630   -2.4250    0.0000 C   0  0
   20.9490   -2.0120    0.0000 C   0  0
   20.9490   -1.1870    0.0000 C   0  0
   21.6630   -0.7750    0.0000 C   0  0
   22.3780   -1.1870    0.0000 C   0  0
   23.0920   -0.7750    0.0000 C   0  0
   23.8070   -1.1870    0.0000 C   0  0
   24.5210   -0.7750    0.0000 C   0  0
   25.2360   -1.1870    0.0000 C   0  0
   25.9500   -0.7750    0.0000 C   0  0
   26.6640   -1.1870    0.0000 C   0  0
   27.3790   -0.7750    0.0000 C   0  0
   28.0930   -1.1870    0.0000 C   0  0
   28.8080   -0.7750    0.0000 C   0  0
   29.5220   -1.1870    0.0000 C   0  0
   30.2370   -0.7750    0.0000 C   0  0
   30.9510   -1.1870    0.0000 C   0  0
   31.6660   -0.7750    0.0000 C   0  0
   31.6660    0.0500    0.0000 O   0  0
   40.2390    4.1750    0.0000 C   0  0
   40.9540    3.7630    0.0000 C   0  0
   40.9540    2.9380    0.0000 C   0  0
   41.6680    2.5250    0.0000 C   0  0
   41.6680    1.7000    0.0000 C   0  0
   42.3830    1.2880    0.0000 C   0  0
   42.3830    0.4630    0.0000 C   0  0
   43.0970    0.0500    0.0000 C   0  0
   43.0970   -0.7750    0.0000 C   0  0
   42.3830   -1.1870    0.0000 C   0  0
   41.6680   -0.7750    0.0000 C   0  0
   40.9540   -1.1870    0.0000 C   0  0
   40.2390   -0.7750    0.0000 C   0  0
   39.5250   -1.1870    0.0000 C   0  0
   38.8100   -0.7750    0.0000 C   0  0
   38.0960   -1.1870    0.0000 C   0  0
   37.3820   -0.7750    0.0000 C   0  0
   36.6670   -1.1870    0.0000 C   0  0
   35.9530   -0.7750    0.0000 C   0  0
   35.2380   -1.1870    0.0000 C   0  0
   35.2380   -2.0120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:1(11Z))

> <Source_Id>
HMDB09758

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16422

> <Molecular_Formula>
C49H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   33.9540   -2.0720    0.0000 C   0  0
   33.9540   -1.2470    0.0000 C   0  0  1  0  0  0
   33.2390   -0.8340    0.0000 C   0  0
   33.2390   -2.4840    0.0000 O   0  0
   32.5250   -1.2470    0.0000 O   0  0
   34.6680   -0.8340    0.0000 O   0  0
   33.2390   -3.3090    0.0000 P   0  0
   34.0640   -3.3090    0.0000 O   0  0
   32.4140   -3.3090    0.0000 O   0  0
   33.2390   -4.1340    0.0000 O   0  0
   32.5250   -4.5470    0.0000 C   0  0
   32.5250   -5.3720    0.0000 C   0  0
   31.8100   -5.7840    0.0000 N   0  0
   23.9510   -6.1970    0.0000 C   0  0
   23.2360   -5.7840    0.0000 C   0  0
   23.2360   -4.9590    0.0000 C   0  0
   22.5220   -4.5470    0.0000 C   0  0
   22.5220   -3.7220    0.0000 C   0  0
   21.8080   -3.3090    0.0000 C   0  0
   21.8080   -2.4840    0.0000 C   0  0
   21.0930   -2.0720    0.0000 C   0  0
   21.0930   -1.2470    0.0000 C   0  0
   21.8080   -0.8340    0.0000 C   0  0
   22.5220   -1.2470    0.0000 C   0  0
   23.2360   -0.8340    0.0000 C   0  0
   23.9510   -1.2470    0.0000 C   0  0
   24.6650   -0.8340    0.0000 C   0  0
   25.3800   -1.2470    0.0000 C   0  0
   26.0940   -0.8340    0.0000 C   0  0
   26.8090   -1.2470    0.0000 C   0  0
   27.5230   -0.8340    0.0000 C   0  0
   28.2380   -1.2470    0.0000 C   0  0
   28.9520   -0.8340    0.0000 C   0  0
   29.6670   -1.2470    0.0000 C   0  0
   30.3810   -0.8340    0.0000 C   0  0
   31.0960   -1.2470    0.0000 C   0  0
   31.8100   -0.8340    0.0000 C   0  0
   31.8100   -0.0090    0.0000 O   0  0
   40.3840    1.6410    0.0000 C   0  0
   41.0980    1.2280    0.0000 C   0  0
   41.8130    1.6410    0.0000 C   0  0
   42.5270    1.2280    0.0000 C   0  0
   43.2420    1.6410    0.0000 C   0  0
   43.9560    1.2280    0.0000 C   0  0
   43.9560    0.4030    0.0000 C   0  0
   43.2420   -0.0090    0.0000 C   0  0
   43.2420   -0.8340    0.0000 C   0  0
   42.5270   -1.2470    0.0000 C   0  0
   41.8130   -0.8340    0.0000 C   0  0
   41.0980   -1.2470    0.0000 C   0  0
   40.3840   -0.8340    0.0000 C   0  0
   39.6690   -1.2470    0.0000 C   0  0
   38.9550   -0.8340    0.0000 C   0  0
   38.2400   -1.2470    0.0000 C   0  0
   37.5260   -0.8340    0.0000 C   0  0
   36.8120   -1.2470    0.0000 C   0  0
   36.0970   -0.8340    0.0000 C   0  0
   35.3820   -1.2470    0.0000 C   0  0
   35.3820   -2.0720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09759

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16423

> <Molecular_Formula>
C49H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.656056

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   18.7290   -7.7940    0.0000 C   0  0
   17.9940   -8.1680    0.0000 C   0  0  1  0  0  0
   17.3020   -7.7190    0.0000 C   0  0
   19.4210   -8.2430    0.0000 O   0  0
   16.5670   -8.0940    0.0000 O   0  0
   17.9510   -8.9920    0.0000 O   0  0
   20.1560   -7.8690    0.0000 P   0  0
   20.5310   -8.6040    0.0000 O   0  0
   19.7820   -7.1340    0.0000 O   0  0
   20.8910   -7.4940    0.0000 O   0  0
   21.5830   -7.9440    0.0000 C   0  0
   22.3180   -7.5690    0.0000 C   0  0
   23.0100   -8.0190    0.0000 N   0  0
    7.7460  -12.5870    0.0000 C   0  0
    7.0540  -12.1380    0.0000 C   0  0
    7.0970  -11.3140    0.0000 C   0  0
    6.4050  -10.8650    0.0000 C   0  0
    6.4490  -10.0410    0.0000 C   0  0
    5.7570   -9.5920    0.0000 C   0  0
    5.8000   -8.7680    0.0000 C   0  0
    5.1080   -8.3180    0.0000 C   0  0
    5.1510   -7.4940    0.0000 C   0  0
    5.8860   -7.1200    0.0000 C   0  0
    6.5780   -7.5690    0.0000 C   0  0
    7.3140   -7.1950    0.0000 C   0  0
    8.0050   -7.6440    0.0000 C   0  0
    8.7400   -7.2700    0.0000 C   0  0
    9.4320   -7.7190    0.0000 C   0  0
   10.1670   -7.3450    0.0000 C   0  0
   10.8590   -7.7940    0.0000 C   0  0
   11.5940   -7.4200    0.0000 C   0  0
   12.2860   -7.8690    0.0000 C   0  0
   13.0210   -7.4940    0.0000 C   0  0
   13.7130   -7.9440    0.0000 C   0  0
   14.4480   -7.5690    0.0000 C   0  0
   15.1400   -8.0190    0.0000 C   0  0
   15.8750   -7.6440    0.0000 C   0  0
   15.9190   -6.8200    0.0000 O   0  0
   24.1780  -13.0370    0.0000 C   0  0
   23.4430  -13.4110    0.0000 C   0  0
   22.7510  -12.9620    0.0000 C   0  0
   22.0160  -13.3360    0.0000 C   0  0
   21.3240  -12.8870    0.0000 C   0  0
   20.5890  -13.2610    0.0000 C   0  0
   19.8970  -12.8120    0.0000 C   0  0
   19.1620  -13.1860    0.0000 C   0  0
   19.1180  -14.0100    0.0000 C   0  0
   18.3830  -14.3850    0.0000 C   0  0
   17.6920  -13.9360    0.0000 C   0  0
   16.9560  -14.3100    0.0000 C   0  0
   16.2650  -13.8610    0.0000 C   0  0
   16.3080  -13.0370    0.0000 C   0  0
   15.6160  -12.5870    0.0000 C   0  0
   15.6590  -11.7640    0.0000 C   0  0
   16.3940  -11.3890    0.0000 C   0  0
   16.4380  -10.5650    0.0000 C   0  0
   17.1730  -10.1910    0.0000 C   0  0
   17.2160   -9.3670    0.0000 C   0  0
   16.5240   -8.9170    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09760

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16424

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.3280   -8.6650    0.0000 C   0  0
   35.3280   -9.4900    0.0000 C   0  0  1  0  0  0
   34.6140   -9.9020    0.0000 C   0  0
   36.0420   -8.2520    0.0000 O   0  0
   33.8990   -9.4900    0.0000 O   0  0
   36.0420   -9.9020    0.0000 O   0  0
   36.0420   -7.4270    0.0000 P   0  0
   35.2180   -7.4270    0.0000 O   0  0
   36.8680   -7.4270    0.0000 O   0  0
   36.0420   -6.6020    0.0000 O   0  0
   36.7570   -6.1900    0.0000 C   0  0
   36.7570   -5.3650    0.0000 C   0  0
   37.4720   -4.9520    0.0000 N   0  0
   28.8980  -10.7270    0.0000 C   0  0
   28.1830  -11.1400    0.0000 C   0  0
   27.4690  -10.7270    0.0000 C   0  0
   26.7540  -11.1400    0.0000 C   0  0
   26.0400  -10.7270    0.0000 C   0  0
   25.3250  -11.1400    0.0000 C   0  0
   24.6110  -10.7270    0.0000 C   0  0
   23.8960  -11.1400    0.0000 C   0  0
   23.1820  -10.7270    0.0000 C   0  0
   23.1820   -9.9020    0.0000 C   0  0
   23.8960   -9.4900    0.0000 C   0  0
   24.6110   -9.9020    0.0000 C   0  0
   25.3250   -9.4900    0.0000 C   0  0
   26.0400   -9.9020    0.0000 C   0  0
   26.7540   -9.4900    0.0000 C   0  0
   27.4690   -9.9020    0.0000 C   0  0
   28.1830   -9.4900    0.0000 C   0  0
   28.8980   -9.9020    0.0000 C   0  0
   29.6120   -9.4900    0.0000 C   0  0
   30.3270   -9.9020    0.0000 C   0  0
   31.0410   -9.4900    0.0000 C   0  0
   31.7560   -9.9020    0.0000 C   0  0
   32.4700   -9.4900    0.0000 C   0  0
   33.1850   -9.9020    0.0000 C   0  0
   33.1850  -10.7270    0.0000 O   0  0
   39.6150   -8.6650    0.0000 C   0  0
   40.3290   -8.2520    0.0000 C   0  0
   40.3290   -7.4270    0.0000 C   0  0
   41.0440   -7.0150    0.0000 C   0  0
   41.0440   -6.1900    0.0000 C   0  0
   41.7580   -5.7770    0.0000 C   0  0
   42.4730   -6.1900    0.0000 C   0  0
   42.4730   -7.0150    0.0000 C   0  0
   43.1870   -7.4270    0.0000 C   0  0
   43.1870   -8.2520    0.0000 C   0  0
   42.4730   -8.6650    0.0000 C   0  0
   42.4730   -9.4900    0.0000 C   0  0
   41.7580   -9.9020    0.0000 C   0  0
   41.0440   -9.4900    0.0000 C   0  0
   40.3290   -9.9020    0.0000 C   0  0
   39.6150   -9.4900    0.0000 C   0  0
   38.9000   -9.9020    0.0000 C   0  0
   38.1860   -9.4900    0.0000 C   0  0
   37.4720   -9.9020    0.0000 C   0  0
   36.7570   -9.4900    0.0000 C   0  0
   36.7570   -8.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09761

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16425

> <Molecular_Formula>
C49H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   19.1420   -7.6750    0.0000 C   0  0
   18.4070   -8.0490    0.0000 C   0  0  1  0  0  0
   17.7150   -7.6000    0.0000 C   0  0
   19.8340   -8.1240    0.0000 O   0  0
   16.9800   -7.9740    0.0000 O   0  0
   18.3640   -8.8730    0.0000 O   0  0
   20.5690   -7.7500    0.0000 P   0  0
   20.9430   -8.4850    0.0000 O   0  0
   20.1940   -7.0150    0.0000 O   0  0
   21.3040   -7.3750    0.0000 O   0  0
   21.9960   -7.8250    0.0000 C   0  0
   22.7310   -7.4500    0.0000 C   0  0
   23.4230   -7.9000    0.0000 N   0  0
    8.1580  -12.4680    0.0000 C   0  0
    7.4660  -12.0190    0.0000 C   0  0
    7.5100  -11.1950    0.0000 C   0  0
    6.8180  -10.7460    0.0000 C   0  0
    6.8610   -9.9220    0.0000 C   0  0
    6.1690   -9.4720    0.0000 C   0  0
    6.2120   -8.6480    0.0000 C   0  0
    5.5210   -8.1990    0.0000 C   0  0
    5.5640   -7.3750    0.0000 C   0  0
    6.2990   -7.0010    0.0000 C   0  0
    6.9910   -7.4500    0.0000 C   0  0
    7.7260   -7.0760    0.0000 C   0  0
    8.4180   -7.5250    0.0000 C   0  0
    9.1530   -7.1510    0.0000 C   0  0
    9.8450   -7.6000    0.0000 C   0  0
   10.5800   -7.2260    0.0000 C   0  0
   11.2720   -7.6750    0.0000 C   0  0
   12.0070   -7.3000    0.0000 C   0  0
   12.6990   -7.7500    0.0000 C   0  0
   13.4340   -7.3750    0.0000 C   0  0
   14.1260   -7.8250    0.0000 C   0  0
   14.8610   -7.4500    0.0000 C   0  0
   15.5530   -7.9000    0.0000 C   0  0
   16.2880   -7.5250    0.0000 C   0  0
   16.3310   -6.7010    0.0000 O   0  0
   17.4550  -12.5430    0.0000 C   0  0
   17.4990  -11.7190    0.0000 C   0  0
   18.2340  -11.3450    0.0000 C   0  0
   18.9260  -11.7940    0.0000 C   0  0
   19.6610  -11.4200    0.0000 C   0  0
   20.3530  -11.8690    0.0000 C   0  0
   20.3090  -12.6930    0.0000 C   0  0
   19.5740  -13.0670    0.0000 C   0  0
   19.5310  -13.8910    0.0000 C   0  0
   18.7960  -14.2660    0.0000 C   0  0
   18.1040  -13.8160    0.0000 C   0  0
   17.3690  -14.1910    0.0000 C   0  0
   16.6770  -13.7420    0.0000 C   0  0
   16.7200  -12.9180    0.0000 C   0  0
   16.0280  -12.4680    0.0000 C   0  0
   16.0720  -11.6440    0.0000 C   0  0
   16.8070  -11.2700    0.0000 C   0  0
   16.8500  -10.4460    0.0000 C   0  0
   17.5850  -10.0720    0.0000 C   0  0
   17.6280   -9.2480    0.0000 C   0  0
   16.9360   -8.7980    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09762

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16426

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.3280   -8.5620    0.0000 C   0  0
   35.3280   -9.3880    0.0000 C   0  0  1  0  0  0
   34.6140   -9.8000    0.0000 C   0  0
   36.0420   -8.1500    0.0000 O   0  0
   33.8990   -9.3880    0.0000 O   0  0
   36.0420   -9.8000    0.0000 O   0  0
   36.0420   -7.3250    0.0000 P   0  0
   35.2180   -7.3250    0.0000 O   0  0
   36.8680   -7.3250    0.0000 O   0  0
   36.0420   -6.5000    0.0000 O   0  0
   36.7570   -6.0880    0.0000 C   0  0
   36.7570   -5.2620    0.0000 C   0  0
   37.4720   -4.8500    0.0000 N   0  0
   28.8980  -10.6250    0.0000 C   0  0
   28.1830  -11.0380    0.0000 C   0  0
   27.4690  -10.6250    0.0000 C   0  0
   26.7540  -11.0380    0.0000 C   0  0
   26.0400  -10.6250    0.0000 C   0  0
   25.3250  -11.0380    0.0000 C   0  0
   24.6110  -10.6250    0.0000 C   0  0
   23.8960  -11.0380    0.0000 C   0  0
   23.1820  -10.6250    0.0000 C   0  0
   23.1820   -9.8000    0.0000 C   0  0
   23.8960   -9.3880    0.0000 C   0  0
   24.6110   -9.8000    0.0000 C   0  0
   25.3250   -9.3880    0.0000 C   0  0
   26.0400   -9.8000    0.0000 C   0  0
   26.7540   -9.3880    0.0000 C   0  0
   27.4690   -9.8000    0.0000 C   0  0
   28.1830   -9.3880    0.0000 C   0  0
   28.8980   -9.8000    0.0000 C   0  0
   29.6120   -9.3880    0.0000 C   0  0
   30.3270   -9.8000    0.0000 C   0  0
   31.0410   -9.3880    0.0000 C   0  0
   31.7560   -9.8000    0.0000 C   0  0
   32.4700   -9.3880    0.0000 C   0  0
   33.1850   -9.8000    0.0000 C   0  0
   33.1850  -10.6250    0.0000 O   0  0
   38.9000   -7.3250    0.0000 C   0  0
   39.6150   -6.9120    0.0000 C   0  0
   39.6150   -6.0880    0.0000 C   0  0
   40.3290   -5.6750    0.0000 C   0  0
   41.0440   -6.0880    0.0000 C   0  0
   41.7580   -5.6750    0.0000 C   0  0
   42.4730   -6.0880    0.0000 C   0  0
   42.4730   -6.9120    0.0000 C   0  0
   43.1870   -7.3250    0.0000 C   0  0
   43.1870   -8.1500    0.0000 C   0  0
   42.4730   -8.5620    0.0000 C   0  0
   42.4730   -9.3880    0.0000 C   0  0
   41.7580   -9.8000    0.0000 C   0  0
   41.0440   -9.3880    0.0000 C   0  0
   40.3290   -9.8000    0.0000 C   0  0
   39.6150   -9.3880    0.0000 C   0  0
   38.9000   -9.8000    0.0000 C   0  0
   38.1860   -9.3880    0.0000 C   0  0
   37.4720   -9.8000    0.0000 C   0  0
   36.7570   -9.3880    0.0000 C   0  0
   36.7570   -8.5620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09763

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16427

> <Molecular_Formula>
C49H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.624756

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   19.1420   -7.7770    0.0000 C   0  0
   18.4070   -8.1520    0.0000 C   0  0  1  0  0  0
   17.7150   -7.7020    0.0000 C   0  0
   19.8340   -8.2260    0.0000 O   0  0
   16.9800   -8.0770    0.0000 O   0  0
   18.3640   -8.9750    0.0000 O   0  0
   20.5690   -7.8520    0.0000 P   0  0
   20.9430   -8.5870    0.0000 O   0  0
   20.1940   -7.1170    0.0000 O   0  0
   21.3040   -7.4770    0.0000 O   0  0
   21.9960   -7.9270    0.0000 C   0  0
   22.7310   -7.5520    0.0000 C   0  0
   23.4230   -8.0020    0.0000 N   0  0
    8.1580  -12.5700    0.0000 C   0  0
    7.4660  -12.1210    0.0000 C   0  0
    7.5100  -11.2970    0.0000 C   0  0
    6.8180  -10.8480    0.0000 C   0  0
    6.8610  -10.0240    0.0000 C   0  0
    6.1690   -9.5740    0.0000 C   0  0
    6.2120   -8.7510    0.0000 C   0  0
    5.5210   -8.3010    0.0000 C   0  0
    5.5640   -7.4770    0.0000 C   0  0
    6.2990   -7.1030    0.0000 C   0  0
    6.9910   -7.5520    0.0000 C   0  0
    7.7260   -7.1780    0.0000 C   0  0
    8.4180   -7.6270    0.0000 C   0  0
    9.1530   -7.2530    0.0000 C   0  0
    9.8450   -7.7020    0.0000 C   0  0
   10.5800   -7.3280    0.0000 C   0  0
   11.2720   -7.7770    0.0000 C   0  0
   12.0070   -7.4020    0.0000 C   0  0
   12.6990   -7.8520    0.0000 C   0  0
   13.4340   -7.4770    0.0000 C   0  0
   14.1260   -7.9270    0.0000 C   0  0
   14.8610   -7.5520    0.0000 C   0  0
   15.5530   -8.0020    0.0000 C   0  0
   16.2880   -7.6270    0.0000 C   0  0
   16.3310   -6.8030    0.0000 O   0  0
   18.2340  -11.4470    0.0000 C   0  0
   18.2770  -10.6230    0.0000 C   0  0
   19.0120  -10.2490    0.0000 C   0  0
   19.7040  -10.6980    0.0000 C   0  0
   19.6610  -11.5220    0.0000 C   0  0
   20.3530  -11.9710    0.0000 C   0  0
   20.3090  -12.7950    0.0000 C   0  0
   19.5740  -13.1700    0.0000 C   0  0
   19.5310  -13.9930    0.0000 C   0  0
   18.7960  -14.3680    0.0000 C   0  0
   18.1040  -13.9180    0.0000 C   0  0
   17.3690  -14.2930    0.0000 C   0  0
   16.6770  -13.8440    0.0000 C   0  0
   16.7200  -13.0200    0.0000 C   0  0
   16.0280  -12.5700    0.0000 C   0  0
   16.0720  -11.7460    0.0000 C   0  0
   16.8070  -11.3720    0.0000 C   0  0
   16.8500  -10.5480    0.0000 C   0  0
   17.5850  -10.1740    0.0000 C   0  0
   17.6280   -9.3500    0.0000 C   0  0
   16.9360   -8.9000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 58  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09764

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16428

> <Molecular_Formula>
C49H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.609106

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   36.0780   -9.8130    0.0000 C   0  0
   36.0780  -10.6380    0.0000 C   0  0  1  0  0  0
   35.3640  -11.0500    0.0000 C   0  0
   36.7920   -9.4000    0.0000 O   0  0
   34.6490  -10.6380    0.0000 O   0  0
   36.7920  -11.0500    0.0000 O   0  0
   36.7920   -8.5750    0.0000 P   0  0
   35.9680   -8.5750    0.0000 O   0  0
   37.6180   -8.5750    0.0000 O   0  0
   36.7920   -7.7500    0.0000 O   0  0
   37.5070   -7.3380    0.0000 C   0  0
   37.5070   -6.5130    0.0000 C   0  0
   38.2210   -6.1000    0.0000 N   0  0
   29.6480  -11.8750    0.0000 C   0  0
   28.9330  -12.2880    0.0000 C   0  0
   28.2190  -11.8750    0.0000 C   0  0
   27.5040  -12.2880    0.0000 C   0  0
   26.7900  -11.8750    0.0000 C   0  0
   26.0750  -12.2880    0.0000 C   0  0
   25.3610  -11.8750    0.0000 C   0  0
   24.6460  -12.2880    0.0000 C   0  0
   23.9320  -11.8750    0.0000 C   0  0
   23.9320  -11.0500    0.0000 C   0  0
   24.6460  -10.6380    0.0000 C   0  0
   25.3610  -11.0500    0.0000 C   0  0
   26.0750  -10.6380    0.0000 C   0  0
   26.7900  -11.0500    0.0000 C   0  0
   27.5040  -10.6380    0.0000 C   0  0
   28.2190  -11.0500    0.0000 C   0  0
   28.9330  -10.6380    0.0000 C   0  0
   29.6480  -11.0500    0.0000 C   0  0
   30.3620  -10.6380    0.0000 C   0  0
   31.0770  -11.0500    0.0000 C   0  0
   31.7910  -10.6380    0.0000 C   0  0
   32.5060  -11.0500    0.0000 C   0  0
   33.2200  -10.6380    0.0000 C   0  0
   33.9350  -11.0500    0.0000 C   0  0
   33.9350  -11.8750    0.0000 O   0  0
   52.5110  -11.0500    0.0000 C   0  0
   51.7960  -10.6380    0.0000 C   0  0
   51.0820  -11.0500    0.0000 C   0  0
   50.3670  -10.6380    0.0000 C   0  0
   49.6530  -11.0500    0.0000 C   0  0
   48.9380  -10.6380    0.0000 C   0  0
   48.2240  -11.0500    0.0000 C   0  0
   47.5100  -10.6380    0.0000 C   0  0
   46.7950  -11.0500    0.0000 C   0  0
   46.0810  -10.6380    0.0000 C   0  0
   45.3660  -11.0500    0.0000 C   0  0
   44.6520  -10.6380    0.0000 C   0  0
   43.9370  -11.0500    0.0000 C   0  0
   43.2230  -10.6380    0.0000 C   0  0
   42.5080  -11.0500    0.0000 C   0  0
   41.7940  -10.6380    0.0000 C   0  0
   41.0790  -11.0500    0.0000 C   0  0
   40.3650  -10.6380    0.0000 C   0  0
   39.6500  -11.0500    0.0000 C   0  0
   38.9360  -10.6380    0.0000 C   0  0
   38.2210  -11.0500    0.0000 C   0  0
   37.5070  -10.6380    0.0000 C   0  0
   37.5070   -9.8130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:0)

> <Source_Id>
HMDB09765

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16429

> <Molecular_Formula>
C51H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   33.9930   -1.7410    0.0000 C   0  0
   33.9930   -0.9160    0.0000 C   0  0  1  0  0  0
   33.2780   -0.5040    0.0000 C   0  0
   33.2780   -2.1540    0.0000 O   0  0
   32.5640   -0.9160    0.0000 O   0  0
   34.7070   -0.5040    0.0000 O   0  0
   33.2780   -2.9790    0.0000 P   0  0
   34.1040   -2.9790    0.0000 O   0  0
   32.4540   -2.9790    0.0000 O   0  0
   33.2780   -3.8040    0.0000 O   0  0
   32.5640   -4.2160    0.0000 C   0  0
   32.5640   -5.0410    0.0000 C   0  0
   31.8500   -5.4540    0.0000 N   0  0
   23.9900   -5.8660    0.0000 C   0  0
   23.2760   -5.4540    0.0000 C   0  0
   23.2760   -4.6290    0.0000 C   0  0
   22.5610   -4.2160    0.0000 C   0  0
   22.5610   -3.3910    0.0000 C   0  0
   21.8470   -2.9790    0.0000 C   0  0
   21.8470   -2.1540    0.0000 C   0  0
   21.1320   -1.7410    0.0000 C   0  0
   21.1320   -0.9160    0.0000 C   0  0
   21.8470   -0.5040    0.0000 C   0  0
   22.5610   -0.9160    0.0000 C   0  0
   23.2760   -0.5040    0.0000 C   0  0
   23.9900   -0.9160    0.0000 C   0  0
   24.7050   -0.5040    0.0000 C   0  0
   25.4190   -0.9160    0.0000 C   0  0
   26.1340   -0.5040    0.0000 C   0  0
   26.8480   -0.9160    0.0000 C   0  0
   27.5630   -0.5040    0.0000 C   0  0
   28.2770   -0.9160    0.0000 C   0  0
   28.9920   -0.5040    0.0000 C   0  0
   29.7060   -0.9160    0.0000 C   0  0
   30.4210   -0.5040    0.0000 C   0  0
   31.1350   -0.9160    0.0000 C   0  0
   31.8500   -0.5040    0.0000 C   0  0
   31.8500    0.3210    0.0000 O   0  0
   41.8520    4.4460    0.0000 C   0  0
   42.5670    4.0340    0.0000 C   0  0
   42.5670    3.2090    0.0000 C   0  0
   43.2810    2.7960    0.0000 C   0  0
   43.2810    1.9710    0.0000 C   0  0
   43.9960    1.5590    0.0000 C   0  0
   43.9960    0.7340    0.0000 C   0  0
   44.7100    0.3210    0.0000 C   0  0
   44.7100   -0.5040    0.0000 C   0  0
   43.9960   -0.9160    0.0000 C   0  0
   43.2810   -0.5040    0.0000 C   0  0
   42.5670   -0.9160    0.0000 C   0  0
   41.8520   -0.5040    0.0000 C   0  0
   41.1380   -0.9160    0.0000 C   0  0
   40.4230   -0.5040    0.0000 C   0  0
   39.7090   -0.9160    0.0000 C   0  0
   38.9940   -0.5040    0.0000 C   0  0
   38.2800   -0.9160    0.0000 C   0  0
   37.5650   -0.5040    0.0000 C   0  0
   36.8510   -0.9160    0.0000 C   0  0
   36.1360   -0.5040    0.0000 C   0  0
   35.4220   -0.9160    0.0000 C   0  0
   35.4220   -1.7410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:1(13Z))

> <Source_Id>
HMDB09766

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16430

> <Molecular_Formula>
C51H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.703006

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   34.1330   -1.7990    0.0000 C   0  0
   34.1330   -0.9740    0.0000 C   0  0  1  0  0  0
   33.4180   -0.5610    0.0000 C   0  0
   33.4180   -2.2110    0.0000 O   0  0
   32.7040   -0.9740    0.0000 O   0  0
   34.8470   -0.5610    0.0000 O   0  0
   33.4180   -3.0360    0.0000 P   0  0
   34.2430   -3.0360    0.0000 O   0  0
   32.5930   -3.0360    0.0000 O   0  0
   33.4180   -3.8610    0.0000 O   0  0
   32.7040   -4.2740    0.0000 C   0  0
   32.7040   -5.0990    0.0000 C   0  0
   31.9890   -5.5110    0.0000 N   0  0
   24.1300   -5.9240    0.0000 C   0  0
   23.4160   -5.5110    0.0000 C   0  0
   23.4160   -4.6860    0.0000 C   0  0
   22.7010   -4.2740    0.0000 C   0  0
   22.7010   -3.4490    0.0000 C   0  0
   21.9870   -3.0360    0.0000 C   0  0
   21.9870   -2.2110    0.0000 C   0  0
   21.2720   -1.7990    0.0000 C   0  0
   21.2720   -0.9740    0.0000 C   0  0
   21.9870   -0.5610    0.0000 C   0  0
   22.7010   -0.9740    0.0000 C   0  0
   23.4160   -0.5610    0.0000 C   0  0
   24.1300   -0.9740    0.0000 C   0  0
   24.8440   -0.5610    0.0000 C   0  0
   25.5590   -0.9740    0.0000 C   0  0
   26.2740   -0.5610    0.0000 C   0  0
   26.9880   -0.9740    0.0000 C   0  0
   27.7020   -0.5610    0.0000 C   0  0
   28.4170   -0.9740    0.0000 C   0  0
   29.1310   -0.5610    0.0000 C   0  0
   29.8460   -0.9740    0.0000 C   0  0
   30.5600   -0.5610    0.0000 C   0  0
   31.2750   -0.9740    0.0000 C   0  0
   31.9890   -0.5610    0.0000 C   0  0
   31.9890    0.2640    0.0000 O   0  0
   41.9920    1.9140    0.0000 C   0  0
   42.7060    1.5010    0.0000 C   0  0
   43.4210    1.9140    0.0000 C   0  0
   44.1350    1.5010    0.0000 C   0  0
   44.8500    1.9140    0.0000 C   0  0
   45.5640    1.5010    0.0000 C   0  0
   45.5640    0.6760    0.0000 C   0  0
   44.8500    0.2640    0.0000 C   0  0
   44.8500   -0.5610    0.0000 C   0  0
   44.1350   -0.9740    0.0000 C   0  0
   43.4210   -0.5610    0.0000 C   0  0
   42.7060   -0.9740    0.0000 C   0  0
   41.9920   -0.5610    0.0000 C   0  0
   41.2770   -0.9740    0.0000 C   0  0
   40.5630   -0.5610    0.0000 C   0  0
   39.8480   -0.9740    0.0000 C   0  0
   39.1340   -0.5610    0.0000 C   0  0
   38.4200   -0.9740    0.0000 C   0  0
   37.7050   -0.5610    0.0000 C   0  0
   36.9910   -0.9740    0.0000 C   0  0
   36.2760   -0.5610    0.0000 C   0  0
   35.5620   -0.9740    0.0000 C   0  0
   35.5620   -1.7990    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09767

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16431

> <Molecular_Formula>
C51H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.687356

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   33.1750   -2.0360    0.0000 C   0  0
   33.1750   -1.2110    0.0000 C   0  0  1  0  0  0
   32.4600   -0.7980    0.0000 C   0  0
   32.4600   -2.4480    0.0000 O   0  0
   31.7460   -1.2110    0.0000 O   0  0
   33.8890   -0.7980    0.0000 O   0  0
   32.4600   -3.2730    0.0000 P   0  0
   33.2850   -3.2730    0.0000 O   0  0
   31.6350   -3.2730    0.0000 O   0  0
   32.4600   -4.0980    0.0000 O   0  0
   31.7460   -4.5110    0.0000 C   0  0
   31.7460   -5.3360    0.0000 C   0  0
   31.0310   -5.7480    0.0000 N   0  0
   23.1720   -6.1610    0.0000 C   0  0
   22.4580   -5.7480    0.0000 C   0  0
   22.4580   -4.9230    0.0000 C   0  0
   21.7430   -4.5110    0.0000 C   0  0
   21.7430   -3.6860    0.0000 C   0  0
   21.0290   -3.2730    0.0000 C   0  0
   21.0290   -2.4480    0.0000 C   0  0
   20.3140   -2.0360    0.0000 C   0  0
   20.3140   -1.2110    0.0000 C   0  0
   21.0290   -0.7980    0.0000 C   0  0
   21.7430   -1.2110    0.0000 C   0  0
   22.4580   -0.7980    0.0000 C   0  0
   23.1720   -1.2110    0.0000 C   0  0
   23.8860   -0.7980    0.0000 C   0  0
   24.6010   -1.2110    0.0000 C   0  0
   25.3150   -0.7980    0.0000 C   0  0
   26.0300   -1.2110    0.0000 C   0  0
   26.7440   -0.7980    0.0000 C   0  0
   27.4590   -1.2110    0.0000 C   0  0
   28.1730   -0.7980    0.0000 C   0  0
   28.8880   -1.2110    0.0000 C   0  0
   29.6020   -0.7980    0.0000 C   0  0
   30.3170   -1.2110    0.0000 C   0  0
   31.0310   -0.7980    0.0000 C   0  0
   31.0310    0.0270    0.0000 O   0  0
   38.8900    0.4390    0.0000 C   0  0
   38.1760    0.0270    0.0000 C   0  0
   37.4610    0.4390    0.0000 C   0  0
   37.4610    1.2640    0.0000 C   0  0
   36.7470    1.6770    0.0000 C   0  0
   36.7470    2.5020    0.0000 C   0  0
   37.4610    2.9140    0.0000 C   0  0
   38.1760    2.5020    0.0000 C   0  0
   38.8900    2.9140    0.0000 C   0  0
   39.6050    2.5020    0.0000 C   0  0
   39.6050    1.6770    0.0000 C   0  0
   40.3190    1.2640    0.0000 C   0  0
   40.3190    0.4390    0.0000 C   0  0
   39.6050    0.0270    0.0000 C   0  0
   39.6050   -0.7980    0.0000 C   0  0
   38.8900   -1.2110    0.0000 C   0  0
   38.1760   -0.7980    0.0000 C   0  0
   37.4610   -1.2110    0.0000 C   0  0
   36.7470   -0.7980    0.0000 C   0  0
   36.0320   -1.2110    0.0000 C   0  0
   35.3180   -0.7980    0.0000 C   0  0
   34.6040   -1.2110    0.0000 C   0  0
   34.6040   -2.0360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09768

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16432

> <Molecular_Formula>
C51H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.656056

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   18.3080   -7.7030    0.0000 C   0  0
   17.5730   -8.0780    0.0000 C   0  0  1  0  0  0
   16.8810   -7.6280    0.0000 C   0  0
   19.0000   -8.1530    0.0000 O   0  0
   16.1460   -8.0030    0.0000 O   0  0
   17.5300   -8.9020    0.0000 O   0  0
   19.7350   -7.7780    0.0000 P   0  0
   20.1100   -8.5130    0.0000 O   0  0
   19.3610   -7.0430    0.0000 O   0  0
   20.4700   -7.4040    0.0000 O   0  0
   21.1620   -7.8530    0.0000 C   0  0
   21.8970   -7.4790    0.0000 C   0  0
   22.5890   -7.9280    0.0000 N   0  0
   -0.3290   -8.3770    0.0000 C   0  0
    0.4060   -8.0030    0.0000 C   0  0
    1.0980   -8.4520    0.0000 C   0  0
    1.8330   -8.0780    0.0000 C   0  0
    2.5250   -8.5270    0.0000 C   0  0
    3.2600   -8.1530    0.0000 C   0  0
    3.9520   -8.6020    0.0000 C   0  0
    4.6870   -8.2280    0.0000 C   0  0
    4.7300   -7.4040    0.0000 C   0  0
    5.4650   -7.0290    0.0000 C   0  0
    6.1570   -7.4790    0.0000 C   0  0
    6.8920   -7.1040    0.0000 C   0  0
    7.5840   -7.5540    0.0000 C   0  0
    8.3190   -7.1790    0.0000 C   0  0
    9.0110   -7.6280    0.0000 C   0  0
    9.7460   -7.2540    0.0000 C   0  0
   10.4380   -7.7030    0.0000 C   0  0
   11.1730   -7.3290    0.0000 C   0  0
   11.8650   -7.7780    0.0000 C   0  0
   12.6000   -7.4040    0.0000 C   0  0
   13.2920   -7.8530    0.0000 C   0  0
   14.0270   -7.4790    0.0000 C   0  0
   14.7190   -7.9280    0.0000 C   0  0
   15.4540   -7.5540    0.0000 C   0  0
   15.4970   -6.7300    0.0000 O   0  0
   21.5510  -14.0700    0.0000 C   0  0
   20.8160  -14.4440    0.0000 C   0  0
   20.7730  -15.2680    0.0000 C   0  0
   20.0380  -15.6420    0.0000 C   0  0
   19.9940  -16.4660    0.0000 C   0  0
   19.2590  -16.8410    0.0000 C   0  0
   18.5680  -16.3910    0.0000 C   0  0
   18.6110  -15.5670    0.0000 C   0  0
   17.9190  -15.1180    0.0000 C   0  0
   17.9620  -14.2940    0.0000 C   0  0
   18.6970  -13.9200    0.0000 C   0  0
   18.7400  -13.0960    0.0000 C   0  0
   19.4760  -12.7210    0.0000 C   0  0
   20.1680  -13.1710    0.0000 C   0  0
   20.9030  -12.7960    0.0000 C   0  0
   20.9460  -11.9720    0.0000 C   0  0
   20.2540  -11.5230    0.0000 C   0  0
   19.5190  -11.8980    0.0000 C   0  0
   18.8270  -11.4480    0.0000 C   0  0
   18.8700  -10.6240    0.0000 C   0  0
   18.1780  -10.1750    0.0000 C   0  0
   18.2220   -9.3510    0.0000 C   0  0
   18.9570   -8.9760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09769

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16433

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   33.0950   -2.0890    0.0000 C   0  0
   33.0950   -1.2640    0.0000 C   0  0  1  0  0  0
   32.3800   -0.8510    0.0000 C   0  0
   32.3800   -2.5010    0.0000 O   0  0
   31.6660   -1.2640    0.0000 O   0  0
   33.8090   -0.8510    0.0000 O   0  0
   32.3800   -3.3260    0.0000 P   0  0
   33.2050   -3.3260    0.0000 O   0  0
   31.5550   -3.3260    0.0000 O   0  0
   32.3800   -4.1510    0.0000 O   0  0
   31.6660   -4.5640    0.0000 C   0  0
   31.6660   -5.3890    0.0000 C   0  0
   30.9510   -5.8010    0.0000 N   0  0
   23.0920   -6.2140    0.0000 C   0  0
   22.3780   -5.8010    0.0000 C   0  0
   22.3780   -4.9760    0.0000 C   0  0
   21.6630   -4.5640    0.0000 C   0  0
   21.6630   -3.7390    0.0000 C   0  0
   20.9490   -3.3260    0.0000 C   0  0
   20.9490   -2.5010    0.0000 C   0  0
   20.2340   -2.0890    0.0000 C   0  0
   20.2340   -1.2640    0.0000 C   0  0
   20.9490   -0.8510    0.0000 C   0  0
   21.6630   -1.2640    0.0000 C   0  0
   22.3780   -0.8510    0.0000 C   0  0
   23.0920   -1.2640    0.0000 C   0  0
   23.8070   -0.8510    0.0000 C   0  0
   24.5210   -1.2640    0.0000 C   0  0
   25.2360   -0.8510    0.0000 C   0  0
   25.9500   -1.2640    0.0000 C   0  0
   26.6640   -0.8510    0.0000 C   0  0
   27.3790   -1.2640    0.0000 C   0  0
   28.0940   -0.8510    0.0000 C   0  0
   28.8080   -1.2640    0.0000 C   0  0
   29.5220   -0.8510    0.0000 C   0  0
   30.2370   -1.2640    0.0000 C   0  0
   30.9510   -0.8510    0.0000 C   0  0
   30.9510   -0.0260    0.0000 O   0  0
   37.3820    0.3860    0.0000 C   0  0
   36.6670   -0.0260    0.0000 C   0  0
   35.9530    0.3860    0.0000 C   0  0
   35.9530    1.2110    0.0000 C   0  0
   36.6670    1.6240    0.0000 C   0  0
   36.6670    2.4490    0.0000 C   0  0
   37.3820    2.8610    0.0000 C   0  0
   38.0960    2.4490    0.0000 C   0  0
   38.8100    2.8610    0.0000 C   0  0
   39.5250    2.4490    0.0000 C   0  0
   39.5250    1.6240    0.0000 C   0  0
   40.2400    1.2110    0.0000 C   0  0
   40.2400    0.3860    0.0000 C   0  0
   39.5250   -0.0260    0.0000 C   0  0
   39.5250   -0.8510    0.0000 C   0  0
   38.8100   -1.2640    0.0000 C   0  0
   38.0960   -0.8510    0.0000 C   0  0
   37.3820   -1.2640    0.0000 C   0  0
   36.6670   -0.8510    0.0000 C   0  0
   35.9530   -1.2640    0.0000 C   0  0
   35.2380   -0.8510    0.0000 C   0  0
   34.5240   -1.2640    0.0000 C   0  0
   34.5240   -2.0890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09770

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16434

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   18.2280   -7.6500    0.0000 C   0  0
   17.4930   -8.0250    0.0000 C   0  0  1  0  0  0
   16.8010   -7.5760    0.0000 C   0  0
   18.9200   -8.1000    0.0000 O   0  0
   16.0660   -7.9500    0.0000 O   0  0
   17.4500   -8.8490    0.0000 O   0  0
   19.6550   -7.7250    0.0000 P   0  0
   20.0300   -8.4600    0.0000 O   0  0
   19.2810   -6.9900    0.0000 O   0  0
   20.3900   -7.3510    0.0000 O   0  0
   21.0820   -7.8000    0.0000 C   0  0
   21.8170   -7.4260    0.0000 C   0  0
   22.5090   -7.8750    0.0000 N   0  0
   -0.4090   -8.3250    0.0000 C   0  0
    0.3260   -7.9500    0.0000 C   0  0
    1.0180   -8.4000    0.0000 C   0  0
    1.7530   -8.0250    0.0000 C   0  0
    2.4450   -8.4740    0.0000 C   0  0
    3.1800   -8.1000    0.0000 C   0  0
    3.8720   -8.5490    0.0000 C   0  0
    4.6070   -8.1750    0.0000 C   0  0
    4.6500   -7.3510    0.0000 C   0  0
    5.3850   -6.9760    0.0000 C   0  0
    6.0770   -7.4260    0.0000 C   0  0
    6.8120   -7.0510    0.0000 C   0  0
    7.5040   -7.5010    0.0000 C   0  0
    8.2390   -7.1260    0.0000 C   0  0
    8.9310   -7.5760    0.0000 C   0  0
    9.6660   -7.2010    0.0000 C   0  0
   10.3580   -7.6500    0.0000 C   0  0
   11.0930   -7.2760    0.0000 C   0  0
   11.7850   -7.7250    0.0000 C   0  0
   12.5200   -7.3510    0.0000 C   0  0
   13.2120   -7.8000    0.0000 C   0  0
   13.9470   -7.4260    0.0000 C   0  0
   14.6390   -7.8750    0.0000 C   0  0
   15.3740   -7.5010    0.0000 C   0  0
   15.4180   -6.6770    0.0000 O   0  0
   22.1200  -15.2900    0.0000 C   0  0
   21.3850  -15.6640    0.0000 C   0  0
   21.3420  -16.4880    0.0000 C   0  0
   20.6060  -16.8630    0.0000 C   0  0
   19.9150  -16.4140    0.0000 C   0  0
   19.1800  -16.7880    0.0000 C   0  0
   18.4880  -16.3390    0.0000 C   0  0
   18.5310  -15.5150    0.0000 C   0  0
   17.8390  -15.0650    0.0000 C   0  0
   17.8820  -14.2410    0.0000 C   0  0
   18.6170  -13.8670    0.0000 C   0  0
   18.6610  -13.0430    0.0000 C   0  0
   19.3960  -12.6690    0.0000 C   0  0
   20.0880  -13.1180    0.0000 C   0  0
   20.8230  -12.7440    0.0000 C   0  0
   20.8660  -11.9200    0.0000 C   0  0
   20.1740  -11.4700    0.0000 C   0  0
   19.4390  -11.8450    0.0000 C   0  0
   18.7470  -11.3950    0.0000 C   0  0
   18.7900  -10.5720    0.0000 C   0  0
   18.0980  -10.1220    0.0000 C   0  0
   18.1420   -9.2980    0.0000 C   0  0
   18.8770   -8.9240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 60  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09771

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16435

> <Molecular_Formula>
C51H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.624756

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   36.2140  -10.1130    0.0000 C   0  0
   36.2140  -10.9380    0.0000 C   0  0  1  0  0  0
   35.5000  -11.3500    0.0000 C   0  0
   36.9290   -9.7000    0.0000 O   0  0
   34.7850  -10.9380    0.0000 O   0  0
   36.9290  -11.3500    0.0000 O   0  0
   36.9290   -8.8750    0.0000 P   0  0
   36.1040   -8.8750    0.0000 O   0  0
   37.7540   -8.8750    0.0000 O   0  0
   36.9290   -8.0500    0.0000 O   0  0
   37.6430   -7.6380    0.0000 C   0  0
   37.6430   -6.8130    0.0000 C   0  0
   38.3580   -6.4000    0.0000 N   0  0
   29.7840  -12.1750    0.0000 C   0  0
   29.0700  -12.5880    0.0000 C   0  0
   28.3550  -12.1750    0.0000 C   0  0
   27.6410  -12.5880    0.0000 C   0  0
   26.9260  -12.1750    0.0000 C   0  0
   26.2120  -12.5880    0.0000 C   0  0
   25.4970  -12.1750    0.0000 C   0  0
   24.7830  -12.5880    0.0000 C   0  0
   24.0680  -12.1750    0.0000 C   0  0
   24.0680  -11.3500    0.0000 C   0  0
   24.7830  -10.9380    0.0000 C   0  0
   25.4970  -11.3500    0.0000 C   0  0
   26.2120  -10.9380    0.0000 C   0  0
   26.9260  -11.3500    0.0000 C   0  0
   27.6410  -10.9380    0.0000 C   0  0
   28.3550  -11.3500    0.0000 C   0  0
   29.0700  -10.9380    0.0000 C   0  0
   29.7840  -11.3500    0.0000 C   0  0
   30.4990  -10.9380    0.0000 C   0  0
   31.2130  -11.3500    0.0000 C   0  0
   31.9280  -10.9380    0.0000 C   0  0
   32.6420  -11.3500    0.0000 C   0  0
   33.3560  -10.9380    0.0000 C   0  0
   34.0710  -11.3500    0.0000 C   0  0
   34.0710  -12.1750    0.0000 O   0  0
   54.0760  -11.3500    0.0000 C   0  0
   53.3620  -10.9380    0.0000 C   0  0
   52.6470  -11.3500    0.0000 C   0  0
   51.9330  -10.9380    0.0000 C   0  0
   51.2180  -11.3500    0.0000 C   0  0
   50.5040  -10.9380    0.0000 C   0  0
   49.7890  -11.3500    0.0000 C   0  0
   49.0750  -10.9380    0.0000 C   0  0
   48.3600  -11.3500    0.0000 C   0  0
   47.6460  -10.9380    0.0000 C   0  0
   46.9310  -11.3500    0.0000 C   0  0
   46.2170  -10.9380    0.0000 C   0  0
   45.5020  -11.3500    0.0000 C   0  0
   44.7880  -10.9380    0.0000 C   0  0
   44.0740  -11.3500    0.0000 C   0  0
   43.3590  -10.9380    0.0000 C   0  0
   42.6450  -11.3500    0.0000 C   0  0
   41.9300  -10.9380    0.0000 C   0  0
   41.2160  -11.3500    0.0000 C   0  0
   40.5010  -10.9380    0.0000 C   0  0
   39.7870  -11.3500    0.0000 C   0  0
   39.0720  -10.9380    0.0000 C   0  0
   38.3580  -11.3500    0.0000 C   0  0
   37.6430  -10.9380    0.0000 C   0  0
   37.6430  -10.1130    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 62  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/24:0)

> <Source_Id>
HMDB09772

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16436

> <Molecular_Formula>
C53H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   34.1590   -1.4640    0.0000 C   0  0
   34.1590   -0.6400    0.0000 C   0  0  1  0  0  0
   33.4450   -0.2270    0.0000 C   0  0
   33.4450   -1.8770    0.0000 O   0  0
   32.7300   -0.6400    0.0000 O   0  0
   34.8740   -0.2270    0.0000 O   0  0
   33.4450   -2.7020    0.0000 P   0  0
   34.2700   -2.7020    0.0000 O   0  0
   32.6200   -2.7020    0.0000 O   0  0
   33.4450   -3.5270    0.0000 O   0  0
   32.7300   -3.9400    0.0000 C   0  0
   32.7300   -4.7640    0.0000 C   0  0
   32.0160   -5.1770    0.0000 N   0  0
   24.1570   -5.5900    0.0000 C   0  0
   23.4420   -5.1770    0.0000 C   0  0
   23.4420   -4.3520    0.0000 C   0  0
   22.7280   -3.9400    0.0000 C   0  0
   22.7280   -3.1140    0.0000 C   0  0
   22.0130   -2.7020    0.0000 C   0  0
   22.0130   -1.8770    0.0000 C   0  0
   21.2990   -1.4640    0.0000 C   0  0
   21.2990   -0.6400    0.0000 C   0  0
   22.0130   -0.2270    0.0000 C   0  0
   22.7280   -0.6400    0.0000 C   0  0
   23.4420   -0.2270    0.0000 C   0  0
   24.1570   -0.6400    0.0000 C   0  0
   24.8710   -0.2270    0.0000 C   0  0
   25.5860   -0.6400    0.0000 C   0  0
   26.3000   -0.2270    0.0000 C   0  0
   27.0140   -0.6400    0.0000 C   0  0
   27.7290   -0.2270    0.0000 C   0  0
   28.4440   -0.6400    0.0000 C   0  0
   29.1580   -0.2270    0.0000 C   0  0
   29.8720   -0.6400    0.0000 C   0  0
   30.5870   -0.2270    0.0000 C   0  0
   31.3010   -0.6400    0.0000 C   0  0
   32.0160   -0.2270    0.0000 C   0  0
   32.0160    0.5980    0.0000 O   0  0
   43.4470    4.7230    0.0000 C   0  0
   44.1620    4.3100    0.0000 C   0  0
   44.1620    3.4860    0.0000 C   0  0
   44.8760    3.0730    0.0000 C   0  0
   44.8760    2.2480    0.0000 C   0  0
   45.5910    1.8360    0.0000 C   0  0
   45.5910    1.0100    0.0000 C   0  0
   46.3050    0.5980    0.0000 C   0  0
   46.3050   -0.2270    0.0000 C   0  0
   45.5910   -0.6400    0.0000 C   0  0
   44.8760   -0.2270    0.0000 C   0  0
   44.1620   -0.6400    0.0000 C   0  0
   43.4470   -0.2270    0.0000 C   0  0
   42.7330   -0.6400    0.0000 C   0  0
   42.0180   -0.2270    0.0000 C   0  0
   41.3040   -0.6400    0.0000 C   0  0
   40.5900   -0.2270    0.0000 C   0  0
   39.8750   -0.6400    0.0000 C   0  0
   39.1610   -0.2270    0.0000 C   0  0
   38.4460   -0.6400    0.0000 C   0  0
   37.7320   -0.2270    0.0000 C   0  0
   37.0170   -0.6400    0.0000 C   0  0
   36.3030   -0.2270    0.0000 C   0  0
   35.5880   -0.6400    0.0000 C   0  0
   35.5880   -1.4640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 62  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PE(24:1(15Z)/24:1(15Z))

> <Source_Id>
HMDB09773

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16437

> <Molecular_Formula>
C53H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.734306

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   19.1220   -7.4280    0.0000 C   0  0
   18.3870   -7.8020    0.0000 C   0  0  1  0  0  0
   17.6950   -7.3530    0.0000 C   0  0
   19.8140   -7.8770    0.0000 O   0  0
   16.9600   -7.7280    0.0000 O   0  0
   18.3440   -8.6260    0.0000 O   0  0
   20.5490   -7.5030    0.0000 P   0  0
   20.9240   -8.2380    0.0000 O   0  0
   20.1750   -6.7680    0.0000 O   0  0
   21.2840   -7.1280    0.0000 O   0  0
   21.9760   -7.5780    0.0000 C   0  0
   22.7110   -7.2030    0.0000 C   0  0
   23.4030   -7.6530    0.0000 N   0  0
    8.1390  -12.2210    0.0000 C   0  0
    7.4470  -11.7720    0.0000 C   0  0
    7.4900  -10.9480    0.0000 C   0  0
    6.7980  -10.4990    0.0000 C   0  0
    6.8420   -9.6750    0.0000 C   0  0
    6.1500   -9.2250    0.0000 C   0  0
    6.1930   -8.4020    0.0000 C   0  0
    5.5010   -7.9520    0.0000 C   0  0
    5.5440   -7.1280    0.0000 C   0  0
    6.2790   -6.7540    0.0000 C   0  0
    6.9710   -7.2030    0.0000 C   0  0
    7.7060   -6.8290    0.0000 C   0  0
    8.3980   -7.2780    0.0000 C   0  0
    9.1330   -6.9040    0.0000 C   0  0
    9.8250   -7.3530    0.0000 C   0  0
   10.5600   -6.9780    0.0000 C   0  0
   11.2520   -7.4280    0.0000 C   0  0
   11.9870   -7.0530    0.0000 C   0  0
   12.6790   -7.5030    0.0000 C   0  0
   13.4140   -7.1280    0.0000 C   0  0
   14.1060   -7.5780    0.0000 C   0  0
   14.8410   -7.2030    0.0000 C   0  0
   15.5330   -7.6530    0.0000 C   0  0
   16.2680   -7.2780    0.0000 C   0  0
   16.3110   -6.4540    0.0000 O   0  0
   17.6090   -9.0010    0.0000 C   0  0
   17.5660   -9.8250    0.0000 C   0  0
   18.2570  -10.2740    0.0000 C   0  0
   18.2140  -11.0980    0.0000 C   0  0
   18.9060  -11.5470    0.0000 C   0  0
   18.8630  -12.3710    0.0000 C   0  0
   19.5550  -12.8200    0.0000 C   0  0
   19.5110  -13.6440    0.0000 C   0  0
   20.2030  -14.0940    0.0000 C   0  0
   20.1600  -14.9180    0.0000 C   0  0
   20.8520  -15.3670    0.0000 C   0  0
   20.8090  -16.1910    0.0000 C   0  0
   21.5000  -16.6400    0.0000 C   0  0
   21.4570  -17.4640    0.0000 C   0  0
   22.1490  -17.9130    0.0000 C   0  0
   22.1060  -18.7370    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
PE(24:1(15Z)/dm16:0)

> <Source_Id>
HMDB09774

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16438

> <Molecular_Formula>
C45H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.629841

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.4670   -7.3080    0.0000 C   0  0
   17.7320   -7.6830    0.0000 C   0  0  1  0  0  0
   17.0400   -7.2330    0.0000 C   0  0
   19.1590   -7.7580    0.0000 O   0  0
   16.3050   -7.6080    0.0000 O   0  0
   17.6890   -8.5070    0.0000 O   0  0
   19.8940   -7.3830    0.0000 P   0  0
   20.2690   -8.1180    0.0000 O   0  0
   19.5200   -6.6480    0.0000 O   0  0
   20.6290   -7.0090    0.0000 O   0  0
   21.3210   -7.4580    0.0000 C   0  0
   22.0560   -7.0840    0.0000 C   0  0
   22.7480   -7.5330    0.0000 N   0  0
    7.4840  -12.1020    0.0000 C   0  0
    6.7920  -11.6520    0.0000 C   0  0
    6.8350  -10.8280    0.0000 C   0  0
    6.1430  -10.3790    0.0000 C   0  0
    6.1860   -9.5550    0.0000 C   0  0
    5.4950   -9.1060    0.0000 C   0  0
    5.5380   -8.2820    0.0000 C   0  0
    4.8460   -7.8330    0.0000 C   0  0
    4.8890   -7.0090    0.0000 C   0  0
    5.6240   -6.6340    0.0000 C   0  0
    6.3160   -7.0840    0.0000 C   0  0
    7.0510   -6.7090    0.0000 C   0  0
    7.7430   -7.1580    0.0000 C   0  0
    8.4780   -6.7840    0.0000 C   0  0
    9.1700   -7.2330    0.0000 C   0  0
    9.9050   -6.8590    0.0000 C   0  0
   10.5970   -7.3080    0.0000 C   0  0
   11.3320   -6.9340    0.0000 C   0  0
   12.0240   -7.3830    0.0000 C   0  0
   12.7590   -7.0090    0.0000 C   0  0
   13.4510   -7.4580    0.0000 C   0  0
   14.1860   -7.0840    0.0000 C   0  0
   14.8780   -7.5330    0.0000 C   0  0
   15.6130   -7.1580    0.0000 C   0  0
   15.6560   -6.3350    0.0000 O   0  0
   16.9540   -8.8810    0.0000 C   0  0
   16.9100   -9.7050    0.0000 C   0  0
   17.6020  -10.1540    0.0000 C   0  0
   17.5590  -10.9780    0.0000 C   0  0
   18.2510  -11.4280    0.0000 C   0  0
   18.2080  -12.2520    0.0000 C   0  0
   18.9000  -12.7010    0.0000 C   0  0
   18.8560  -13.5250    0.0000 C   0  0
   19.5480  -13.9740    0.0000 C   0  0
   19.5050  -14.7980    0.0000 C   0  0
   20.1970  -15.2470    0.0000 C   0  0
   20.1540  -16.0710    0.0000 C   0  0
   20.8450  -16.5210    0.0000 C   0  0
   20.8020  -17.3440    0.0000 C   0  0
   21.4940  -17.7940    0.0000 C   0  0
   21.4510  -18.6180    0.0000 C   0  0
   22.1430  -19.0670    0.0000 C   0  0
   22.0990  -19.8910    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
PE(24:1(15Z)/dm18:0)

> <Source_Id>
HMDB09775

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/dm18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/O[C@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
16439

> <Molecular_Formula>
C47H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.661141

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   18.9230   -8.4670    0.0000 C   0  0
   18.1880   -8.8410    0.0000 C   0  0  1  0  0  0
   17.4960   -8.3920    0.0000 C   0  0
   19.6150   -8.9160    0.0000 O   0  0
   16.7610   -8.7660    0.0000 O   0  0
   18.1450   -9.6650    0.0000 O   0  0
   20.3500   -8.5420    0.0000 P   0  0
   20.7240   -9.2770    0.0000 O   0  0
   19.9760   -7.8070    0.0000 O   0  0
   21.0850   -8.1670    0.0000 O   0  0
   21.7770   -8.6170    0.0000 C   0  0
   22.5120   -8.2420    0.0000 C   0  0
   23.2040   -8.6920    0.0000 N   0  0
    7.9400  -13.2600    0.0000 C   0  0
    7.2480  -12.8110    0.0000 C   0  0
    7.2910  -11.9870    0.0000 C   0  0
    6.5990  -11.5380    0.0000 C   0  0
    6.6420  -10.7140    0.0000 C   0  0
    5.9500  -10.2640    0.0000 C   0  0
    5.9940   -9.4400    0.0000 C   0  0
    5.3020   -8.9910    0.0000 C   0  0
    5.3450   -8.1670    0.0000 C   0  0
    6.0800   -7.7930    0.0000 C   0  0
    6.7720   -8.2420    0.0000 C   0  0
    7.5070   -7.8680    0.0000 C   0  0
    8.1990   -8.3170    0.0000 C   0  0
    8.9340   -7.9430    0.0000 C   0  0
    9.6260   -8.3920    0.0000 C   0  0
   10.3610   -8.0180    0.0000 C   0  0
   11.0530   -8.4670    0.0000 C   0  0
   11.7880   -8.0920    0.0000 C   0  0
   12.4800   -8.5420    0.0000 C   0  0
   13.2150   -8.1670    0.0000 C   0  0
   13.9070   -8.6170    0.0000 C   0  0
   14.6420   -8.2420    0.0000 C   0  0
   15.3340   -8.6920    0.0000 C   0  0
   16.0690   -8.3170    0.0000 C   0  0
   16.1120   -7.4930    0.0000 O   0  0
   17.4100  -10.0400    0.0000 C   0  0
   17.3660  -10.8640    0.0000 C   0  0
   18.0580  -11.3130    0.0000 C   0  0
   18.7930  -10.9380    0.0000 C   0  0
   19.4850  -11.3880    0.0000 C   0  0
   20.2200  -11.0130    0.0000 C   0  0
   20.9120  -11.4630    0.0000 C   0  0
   21.6470  -11.0880    0.0000 C   0  0
   22.3390  -11.5380    0.0000 C   0  0
   23.0740  -11.1630    0.0000 C   0  0
   23.7660  -11.6120    0.0000 C   0  0
   23.7230  -12.4360    0.0000 C   0  0
   22.9880  -12.8110    0.0000 C   0  0
   22.2960  -12.3620    0.0000 C   0  0
   21.5610  -12.7360    0.0000 C   0  0
   20.8690  -12.2870    0.0000 C   0  0
   20.1340  -12.6610    0.0000 C   0  0
   19.4420  -12.2120    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
PE(24:1(15Z)/dm18:1(11Z))

> <Source_Id>
HMDB09776

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/dm18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCCCC\C=C/CCCCCC

> <MMDid>
16440

> <Molecular_Formula>
C47H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.645491

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   19.2490   -8.2290    0.0000 C   0  0
   18.5140   -8.6030    0.0000 C   0  0  1  0  0  0
   17.8220   -8.1540    0.0000 C   0  0
   19.9400   -8.6780    0.0000 O   0  0
   17.0870   -8.5280    0.0000 O   0  0
   18.4700   -9.4270    0.0000 O   0  0
   20.6760   -8.3040    0.0000 P   0  0
   21.0500   -9.0390    0.0000 O   0  0
   20.3010   -7.5680    0.0000 O   0  0
   21.4110   -7.9290    0.0000 O   0  0
   22.1030   -8.3780    0.0000 C   0  0
   22.8380   -8.0040    0.0000 C   0  0
   23.5300   -8.4530    0.0000 N   0  0
    8.2650  -13.0220    0.0000 C   0  0
    7.5730  -12.5730    0.0000 C   0  0
    7.6170  -11.7490    0.0000 C   0  0
    6.9250  -11.3000    0.0000 C   0  0
    6.9680  -10.4760    0.0000 C   0  0
    6.2760  -10.0260    0.0000 C   0  0
    6.3190   -9.2020    0.0000 C   0  0
    5.6280   -8.7530    0.0000 C   0  0
    5.6710   -7.9290    0.0000 C   0  0
    6.4060   -7.5550    0.0000 C   0  0
    7.0980   -8.0040    0.0000 C   0  0
    7.8330   -7.6300    0.0000 C   0  0
    8.5250   -8.0790    0.0000 C   0  0
    9.2600   -7.7040    0.0000 C   0  0
    9.9520   -8.1540    0.0000 C   0  0
   10.6870   -7.7790    0.0000 C   0  0
   11.3790   -8.2290    0.0000 C   0  0
   12.1140   -7.8540    0.0000 C   0  0
   12.8060   -8.3040    0.0000 C   0  0
   13.5410   -7.9290    0.0000 C   0  0
   14.2330   -8.3780    0.0000 C   0  0
   14.9680   -8.0040    0.0000 C   0  0
   15.6600   -8.4530    0.0000 C   0  0
   16.3950   -8.0790    0.0000 C   0  0
   16.4380   -7.2550    0.0000 O   0  0
   17.7350   -9.8020    0.0000 C   0  0
   17.6920  -10.6250    0.0000 C   0  0
   18.3840  -11.0750    0.0000 C   0  0
   19.1190  -10.7000    0.0000 C   0  0
   19.8110  -11.1500    0.0000 C   0  0
   20.5460  -10.7750    0.0000 C   0  0
   21.2380  -11.2250    0.0000 C   0  0
   21.9730  -10.8500    0.0000 C   0  0
   22.6650  -11.3000    0.0000 C   0  0
   22.6220  -12.1230    0.0000 C   0  0
   21.8860  -12.4980    0.0000 C   0  0
   21.1950  -12.0480    0.0000 C   0  0
   20.4590  -12.4230    0.0000 C   0  0
   19.7680  -11.9740    0.0000 C   0  0
   19.0320  -12.3480    0.0000 C   0  0
   18.3410  -11.8990    0.0000 C   0  0
   17.6060  -12.2730    0.0000 C   0  0
   16.9140  -11.8240    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 37  1  0
  6 39  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
PE(24:1(15Z)/dm18:1(9Z))

> <Source_Id>
HMDB09777

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PE(24:1(15Z)/dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <MMDid>
16441

> <Molecular_Formula>
C47H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.645491

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   18.3240   -3.5530    0.0000 C   0  0  1  0  0  0
   19.0390   -3.9660    0.0000 C   0  0
   19.7530   -3.5530    0.0000 C   0  0
   19.7530   -2.7280    0.0000 C   0  0
   19.0390   -2.3160    0.0000 C   0  0  2  0  0  0
   18.3240   -2.7280    0.0000 C   0  0
   17.6100   -3.9660    0.0000 O   0  0
   19.0390   -4.7910    0.0000 O   0  0
   19.0390   -1.4910    0.0000 O   0  0
   20.4680   -2.3160    0.0000 O   0  0
   20.4680   -3.9660    0.0000 O   0  0
   17.6100   -2.3160    0.0000 O   0  0
   16.8960   -6.0280    0.0000 C   0  0
   16.8960   -6.8530    0.0000 C   0  0  1  0  0  0
   16.1810   -7.2660    0.0000 C   0  0
   17.6100   -5.6160    0.0000 O   0  0
   15.4670   -6.8530    0.0000 O   0  0
   17.6100   -4.7910    0.0000 P   0  0
   16.7850   -4.7910    0.0000 O   0  0
   18.4350   -4.7910    0.0000 O   0  0
   17.6100   -7.2660    0.0000 O   0  0
    4.0350   -6.8530    0.0000 C   0  0
    4.7500   -7.2660    0.0000 C   0  0
    5.4640   -6.8530    0.0000 C   0  0
    6.1780   -7.2660    0.0000 C   0  0
    6.8930   -6.8530    0.0000 C   0  0
    7.6070   -7.2660    0.0000 C   0  0
    8.3220   -6.8530    0.0000 C   0  0
    9.0360   -7.2660    0.0000 C   0  0
    9.7510   -6.8530    0.0000 C   0  0
   10.4650   -7.2660    0.0000 C   0  0
   11.1800   -6.8530    0.0000 C   0  0
   11.8940   -7.2660    0.0000 C   0  0
   12.6090   -6.8530    0.0000 C   0  0
   13.3230   -7.2660    0.0000 C   0  0
   14.0380   -6.8530    0.0000 C   0  0
   14.7520   -7.2660    0.0000 C   0  0
   14.7520   -8.0910    0.0000 O   0  0
   29.0420   -7.2660    0.0000 C   0  0
   28.3270   -6.8530    0.0000 C   0  0
   27.6130   -7.2660    0.0000 C   0  0
   26.8980   -6.8530    0.0000 C   0  0
   26.1840   -7.2660    0.0000 C   0  0
   25.4690   -6.8530    0.0000 C   0  0
   24.7550   -7.2660    0.0000 C   0  0
   24.0400   -6.8530    0.0000 C   0  0
   23.3260   -7.2660    0.0000 C   0  0
   22.6110   -6.8530    0.0000 C   0  0
   21.8970   -7.2660    0.0000 C   0  0
   21.1820   -6.8530    0.0000 C   0  0
   20.4680   -7.2660    0.0000 C   0  0
   19.7530   -6.8530    0.0000 C   0  0
   19.0390   -7.2660    0.0000 C   0  0
   18.3240   -6.8530    0.0000 C   0  0
   18.3240   -6.0280    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 54  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PI(16:0/16:0)
LMGP06010007

> <Source_Id>
HMDB09778
LMGP06010007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PI(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16442

> <Molecular_Formula>
C41H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.525832

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   38.8910  -10.7210    0.0000 C   0  0  1  0  0  0
   38.1760  -10.3080    0.0000 C   0  0
   37.4620  -10.7210    0.0000 C   0  0
   37.4620  -11.5460    0.0000 C   0  0
   38.1760  -11.9580    0.0000 C   0  0  2  0  0  0
   38.8910  -11.5460    0.0000 C   0  0
   39.6060  -10.3080    0.0000 O   0  0
   38.1760   -9.4830    0.0000 O   0  0
   38.1760  -12.7830    0.0000 O   0  0
   36.7480  -11.9580    0.0000 O   0  0
   36.7480  -10.3080    0.0000 O   0  0
   39.6060  -11.9580    0.0000 O   0  0
   40.3200   -8.2460    0.0000 C   0  0
   40.3200   -7.4210    0.0000 C   0  0  1  0  0  0
   39.6060   -7.0080    0.0000 C   0  0
   39.6060   -8.6580    0.0000 O   0  0
   38.8910   -7.4210    0.0000 O   0  0
   39.6060   -9.4830    0.0000 P   0  0
   40.4300   -9.4830    0.0000 O   0  0
   38.7800   -9.4830    0.0000 O   0  0
   41.0340   -7.0080    0.0000 O   0  0
   27.4600   -7.4210    0.0000 C   0  0
   28.1740   -7.0080    0.0000 C   0  0
   28.8880   -7.4210    0.0000 C   0  0
   29.6030   -7.0080    0.0000 C   0  0
   30.3170   -7.4210    0.0000 C   0  0
   31.0320   -7.0080    0.0000 C   0  0
   31.7460   -7.4210    0.0000 C   0  0
   32.4610   -7.0080    0.0000 C   0  0
   33.1750   -7.4210    0.0000 C   0  0
   33.8900   -7.0080    0.0000 C   0  0
   34.6040   -7.4210    0.0000 C   0  0
   35.3190   -7.0080    0.0000 C   0  0
   36.0330   -7.4210    0.0000 C   0  0
   36.7480   -7.0080    0.0000 C   0  0
   37.4620   -7.4210    0.0000 C   0  0
   38.1760   -7.0080    0.0000 C   0  0
   38.1760   -6.1830    0.0000 O   0  0
   46.0360   -3.2960    0.0000 C   0  0
   46.7500   -3.7080    0.0000 C   0  0
   46.7500   -4.5330    0.0000 C   0  0
   47.4650   -4.9460    0.0000 C   0  0
   47.4650   -5.7710    0.0000 C   0  0
   48.1790   -6.1830    0.0000 C   0  0
   48.1790   -7.0080    0.0000 C   0  0
   47.4650   -7.4210    0.0000 C   0  0
   46.7500   -7.0080    0.0000 C   0  0
   46.0360   -7.4210    0.0000 C   0  0
   45.3210   -7.0080    0.0000 C   0  0
   44.6070   -7.4210    0.0000 C   0  0
   43.8920   -7.0080    0.0000 C   0  0
   43.1780   -7.4210    0.0000 C   0  0
   42.4630   -7.0080    0.0000 C   0  0
   41.7490   -7.4210    0.0000 C   0  0
   41.7490   -8.2460    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 54  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PI(16:0/16:1(9Z))

> <Source_Id>
HMDB09779

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16443

> <Molecular_Formula>
C41H77O13P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.510182

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   38.9930  -10.7650    0.0000 C   0  0  1  0  0  0
   38.2790  -10.3520    0.0000 C   0  0
   37.5640  -10.7650    0.0000 C   0  0
   37.5640  -11.5900    0.0000 C   0  0
   38.2790  -12.0020    0.0000 C   0  0  2  0  0  0
   38.9930  -11.5900    0.0000 C   0  0
   39.7080  -10.3520    0.0000 O   0  0
   38.2790   -9.5270    0.0000 O   0  0
   38.2790  -12.8270    0.0000 O   0  0
   36.8500  -12.0020    0.0000 O   0  0
   36.8500  -10.3520    0.0000 O   0  0
   39.7080  -12.0020    0.0000 O   0  0
   40.4220   -8.2900    0.0000 C   0  0
   40.4220   -7.4650    0.0000 C   0  0  1  0  0  0
   39.7080   -7.0520    0.0000 C   0  0
   39.7080   -8.7020    0.0000 O   0  0
   38.9930   -7.4650    0.0000 O   0  0
   39.7080   -9.5270    0.0000 P   0  0
   40.5320   -9.5270    0.0000 O   0  0
   38.8820   -9.5270    0.0000 O   0  0
   41.1360   -7.0520    0.0000 O   0  0
   27.5620   -7.4650    0.0000 C   0  0
   28.2760   -7.0520    0.0000 C   0  0
   28.9900   -7.4650    0.0000 C   0  0
   29.7050   -7.0520    0.0000 C   0  0
   30.4190   -7.4650    0.0000 C   0  0
   31.1340   -7.0520    0.0000 C   0  0
   31.8480   -7.4650    0.0000 C   0  0
   32.5630   -7.0520    0.0000 C   0  0
   33.2770   -7.4650    0.0000 C   0  0
   33.9920   -7.0520    0.0000 C   0  0
   34.7060   -7.4650    0.0000 C   0  0
   35.4210   -7.0520    0.0000 C   0  0
   36.1350   -7.4650    0.0000 C   0  0
   36.8500   -7.0520    0.0000 C   0  0
   37.5640   -7.4650    0.0000 C   0  0
   38.2790   -7.0520    0.0000 C   0  0
   38.2790   -6.2270    0.0000 O   0  0
   46.8520   -4.5770    0.0000 C   0  0
   47.5670   -4.9900    0.0000 C   0  0
   48.2810   -4.5770    0.0000 C   0  0
   48.9960   -4.9900    0.0000 C   0  0
   48.9960   -5.8150    0.0000 C   0  0
   48.2810   -6.2270    0.0000 C   0  0
   48.2810   -7.0520    0.0000 C   0  0
   47.5670   -7.4650    0.0000 C   0  0
   46.8520   -7.0520    0.0000 C   0  0
   46.1380   -7.4650    0.0000 C   0  0
   45.4230   -7.0520    0.0000 C   0  0
   44.7090   -7.4650    0.0000 C   0  0
   43.9940   -7.0520    0.0000 C   0  0
   43.2800   -7.4650    0.0000 C   0  0
   42.5650   -7.0520    0.0000 C   0  0
   41.8510   -7.4650    0.0000 C   0  0
   41.8510   -8.2900    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 54  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PI(16:0/16:2(9Z,12Z))

> <Source_Id>
HMDB09780

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16444

> <Molecular_Formula>
C41H75O13P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.494532

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   17.5260   -3.5560    0.0000 C   0  0  1  0  0  0
   18.2410   -3.9680    0.0000 C   0  0
   18.9550   -3.5560    0.0000 C   0  0
   18.9550   -2.7310    0.0000 C   0  0
   18.2410   -2.3180    0.0000 C   0  0  2  0  0  0
   17.5260   -2.7310    0.0000 C   0  0
   16.8120   -3.9680    0.0000 O   0  0
   18.2410   -4.7930    0.0000 O   0  0
   18.2410   -1.4930    0.0000 O   0  0
   19.6700   -2.3180    0.0000 O   0  0
   19.6700   -3.9680    0.0000 O   0  0
   16.8120   -2.3180    0.0000 O   0  0
   16.0980   -6.0310    0.0000 C   0  0
   16.0980   -6.8560    0.0000 C   0  0  1  0  0  0
   15.3830   -7.2680    0.0000 C   0  0
   16.8120   -5.6180    0.0000 O   0  0
   14.6690   -6.8560    0.0000 O   0  0
   16.8120   -4.7930    0.0000 P   0  0
   15.9870   -4.7930    0.0000 O   0  0
   17.6370   -4.7930    0.0000 O   0  0
   16.8120   -7.2680    0.0000 O   0  0
    3.2370   -6.8560    0.0000 C   0  0
    3.9520   -7.2680    0.0000 C   0  0
    4.6660   -6.8560    0.0000 C   0  0
    5.3800   -7.2680    0.0000 C   0  0
    6.0950   -6.8560    0.0000 C   0  0
    6.8090   -7.2680    0.0000 C   0  0
    7.5240   -6.8560    0.0000 C   0  0
    8.2380   -7.2680    0.0000 C   0  0
    8.9530   -6.8560    0.0000 C   0  0
    9.6670   -7.2680    0.0000 C   0  0
   10.3820   -6.8560    0.0000 C   0  0
   11.0960   -7.2680    0.0000 C   0  0
   11.8110   -6.8560    0.0000 C   0  0
   12.5250   -7.2680    0.0000 C   0  0
   13.2400   -6.8560    0.0000 C   0  0
   13.9540   -7.2680    0.0000 C   0  0
   13.9540   -8.0930    0.0000 O   0  0
   29.6720   -7.2680    0.0000 C   0  0
   28.9580   -6.8560    0.0000 C   0  0
   28.2440   -7.2680    0.0000 C   0  0
   27.5290   -6.8560    0.0000 C   0  0
   26.8150   -7.2680    0.0000 C   0  0
   26.1000   -6.8560    0.0000 C   0  0
   25.3860   -7.2680    0.0000 C   0  0
   24.6710   -6.8560    0.0000 C   0  0
   23.9570   -7.2680    0.0000 C   0  0
   23.2420   -6.8560    0.0000 C   0  0
   22.5280   -7.2680    0.0000 C   0  0
   21.8130   -6.8560    0.0000 C   0  0
   21.0990   -7.2680    0.0000 C   0  0
   20.3840   -6.8560    0.0000 C   0  0
   19.6700   -7.2680    0.0000 C   0  0
   18.9550   -6.8560    0.0000 C   0  0
   18.2410   -7.2680    0.0000 C   0  0
   17.5260   -6.8560    0.0000 C   0  0
   17.5260   -6.0310    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:0/18:0)

> <Source_Id>
HMDB09781

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16445

> <Molecular_Formula>
C43H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.557132

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   39.0340  -10.7320    0.0000 C   0  0  1  0  0  0
   38.3200  -10.3190    0.0000 C   0  0
   37.6060  -10.7320    0.0000 C   0  0
   37.6060  -11.5570    0.0000 C   0  0
   38.3200  -11.9690    0.0000 C   0  0  2  0  0  0
   39.0340  -11.5570    0.0000 C   0  0
   39.7490  -10.3190    0.0000 O   0  0
   38.3200   -9.4940    0.0000 O   0  0
   38.3200  -12.7940    0.0000 O   0  0
   36.8910  -11.9690    0.0000 O   0  0
   36.8910  -10.3190    0.0000 O   0  0
   39.7490  -11.9690    0.0000 O   0  0
   40.4640   -8.2570    0.0000 C   0  0
   40.4640   -7.4320    0.0000 C   0  0  1  0  0  0
   39.7490   -7.0190    0.0000 C   0  0
   39.7490   -8.6690    0.0000 O   0  0
   39.0340   -7.4320    0.0000 O   0  0
   39.7490   -9.4940    0.0000 P   0  0
   40.5740   -9.4940    0.0000 O   0  0
   38.9240   -9.4940    0.0000 O   0  0
   41.1780   -7.0190    0.0000 O   0  0
   27.6030   -7.4320    0.0000 C   0  0
   28.3180   -7.0190    0.0000 C   0  0
   29.0320   -7.4320    0.0000 C   0  0
   29.7460   -7.0190    0.0000 C   0  0
   30.4610   -7.4320    0.0000 C   0  0
   31.1750   -7.0190    0.0000 C   0  0
   31.8900   -7.4320    0.0000 C   0  0
   32.6040   -7.0190    0.0000 C   0  0
   33.3190   -7.4320    0.0000 C   0  0
   34.0330   -7.0190    0.0000 C   0  0
   34.7480   -7.4320    0.0000 C   0  0
   35.4620   -7.0190    0.0000 C   0  0
   36.1770   -7.4320    0.0000 C   0  0
   36.8910   -7.0190    0.0000 C   0  0
   37.6060   -7.4320    0.0000 C   0  0
   38.3200   -7.0190    0.0000 C   0  0
   38.3200   -6.1940    0.0000 O   0  0
   47.6080   -3.3070    0.0000 C   0  0
   48.3230   -3.7190    0.0000 C   0  0
   48.3230   -4.5440    0.0000 C   0  0
   49.0370   -4.9570    0.0000 C   0  0
   49.0370   -5.7820    0.0000 C   0  0
   49.7520   -6.1940    0.0000 C   0  0
   49.7520   -7.0190    0.0000 C   0  0
   49.0370   -7.4320    0.0000 C   0  0
   48.3230   -7.0190    0.0000 C   0  0
   47.6080   -7.4320    0.0000 C   0  0
   46.8940   -7.0190    0.0000 C   0  0
   46.1790   -7.4320    0.0000 C   0  0
   45.4650   -7.0190    0.0000 C   0  0
   44.7500   -7.4320    0.0000 C   0  0
   44.0360   -7.0190    0.0000 C   0  0
   43.3210   -7.4320    0.0000 C   0  0
   42.6070   -7.0190    0.0000 C   0  0
   41.8920   -7.4320    0.0000 C   0  0
   41.8920   -8.2570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:0/18:1(11Z))

> <Source_Id>
HMDB09782

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16446

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   38.7640  -10.5610    0.0000 C   0  0  1  0  0  0
   38.0490  -10.1490    0.0000 C   0  0
   37.3350  -10.5610    0.0000 C   0  0
   37.3350  -11.3860    0.0000 C   0  0
   38.0490  -11.7990    0.0000 C   0  0  2  0  0  0
   38.7640  -11.3860    0.0000 C   0  0
   39.4780  -10.1490    0.0000 O   0  0
   38.0490   -9.3240    0.0000 O   0  0
   38.0490  -12.6240    0.0000 O   0  0
   36.6200  -11.7990    0.0000 O   0  0
   36.6200  -10.1490    0.0000 O   0  0
   39.4780  -11.7990    0.0000 O   0  0
   40.1920   -8.0860    0.0000 C   0  0
   40.1920   -7.2610    0.0000 C   0  0  1  0  0  0
   39.4780   -6.8490    0.0000 C   0  0
   39.4780   -8.4990    0.0000 O   0  0
   38.7640   -7.2610    0.0000 O   0  0
   39.4780   -9.3240    0.0000 P   0  0
   40.3030   -9.3240    0.0000 O   0  0
   38.6530   -9.3240    0.0000 O   0  0
   40.9070   -6.8490    0.0000 O   0  0
   27.3320   -7.2610    0.0000 C   0  0
   28.0460   -6.8490    0.0000 C   0  0
   28.7610   -7.2610    0.0000 C   0  0
   29.4750   -6.8490    0.0000 C   0  0
   30.1900   -7.2610    0.0000 C   0  0
   30.9040   -6.8490    0.0000 C   0  0
   31.6190   -7.2610    0.0000 C   0  0
   32.3330   -6.8490    0.0000 C   0  0
   33.0480   -7.2610    0.0000 C   0  0
   33.7620   -6.8490    0.0000 C   0  0
   34.4770   -7.2610    0.0000 C   0  0
   35.1910   -6.8490    0.0000 C   0  0
   35.9060   -7.2610    0.0000 C   0  0
   36.6200   -6.8490    0.0000 C   0  0
   37.3350   -7.2610    0.0000 C   0  0
   38.0490   -6.8490    0.0000 C   0  0
   38.0490   -6.0240    0.0000 O   0  0
   45.1940   -1.8990    0.0000 C   0  0
   45.9080   -2.3110    0.0000 C   0  0
   45.9080   -3.1360    0.0000 C   0  0
   46.6230   -3.5490    0.0000 C   0  0
   46.6230   -4.3740    0.0000 C   0  0
   47.3370   -4.7860    0.0000 C   0  0
   47.3370   -5.6110    0.0000 C   0  0
   48.0520   -6.0240    0.0000 C   0  0
   48.0520   -6.8490    0.0000 C   0  0
   47.3370   -7.2610    0.0000 C   0  0
   46.6230   -6.8490    0.0000 C   0  0
   45.9080   -7.2610    0.0000 C   0  0
   45.1940   -6.8490    0.0000 C   0  0
   44.4790   -7.2610    0.0000 C   0  0
   43.7650   -6.8490    0.0000 C   0  0
   43.0500   -7.2610    0.0000 C   0  0
   42.3360   -6.8490    0.0000 C   0  0
   41.6210   -7.2610    0.0000 C   0  0
   41.6210   -8.0860    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:0/18:1(9Z))
LMGP06010001

> <Source_Id>
HMDB09783
LMGP06010001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PI(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16447

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   38.8620  -10.6890    0.0000 C   0  0  1  0  0  0
   38.1480  -10.2770    0.0000 C   0  0
   37.4330  -10.6890    0.0000 C   0  0
   37.4330  -11.5140    0.0000 C   0  0
   38.1480  -11.9270    0.0000 C   0  0  2  0  0  0
   38.8620  -11.5140    0.0000 C   0  0
   39.5760  -10.2770    0.0000 O   0  0
   38.1480   -9.4520    0.0000 O   0  0
   38.1480  -12.7520    0.0000 O   0  0
   36.7190  -11.9270    0.0000 O   0  0
   36.7190  -10.2770    0.0000 O   0  0
   39.5760  -11.9270    0.0000 O   0  0
   40.2910   -8.2140    0.0000 C   0  0
   40.2910   -7.3890    0.0000 C   0  0  1  0  0  0
   39.5760   -6.9770    0.0000 C   0  0
   39.5760   -8.6270    0.0000 O   0  0
   38.8620   -7.3890    0.0000 O   0  0
   39.5760   -9.4520    0.0000 P   0  0
   40.4020   -9.4520    0.0000 O   0  0
   38.7520   -9.4520    0.0000 O   0  0
   41.0060   -6.9770    0.0000 O   0  0
   27.4300   -7.3890    0.0000 C   0  0
   28.1450   -6.9770    0.0000 C   0  0
   28.8600   -7.3890    0.0000 C   0  0
   29.5740   -6.9770    0.0000 C   0  0
   30.2880   -7.3890    0.0000 C   0  0
   31.0030   -6.9770    0.0000 C   0  0
   31.7170   -7.3890    0.0000 C   0  0
   32.4320   -6.9770    0.0000 C   0  0
   33.1460   -7.3890    0.0000 C   0  0
   33.8610   -6.9770    0.0000 C   0  0
   34.5750   -7.3890    0.0000 C   0  0
   35.2900   -6.9770    0.0000 C   0  0
   36.0040   -7.3890    0.0000 C   0  0
   36.7190   -6.9770    0.0000 C   0  0
   37.4330   -7.3890    0.0000 C   0  0
   38.1480   -6.9770    0.0000 C   0  0
   38.1480   -6.1520    0.0000 O   0  0
   45.2920   -4.5020    0.0000 C   0  0
   46.0070   -4.9140    0.0000 C   0  0
   46.7210   -4.5020    0.0000 C   0  0
   47.4360   -4.9140    0.0000 C   0  0
   48.1500   -4.5020    0.0000 C   0  0
   48.8650   -4.9140    0.0000 C   0  0
   48.8650   -5.7390    0.0000 C   0  0
   48.1500   -6.1520    0.0000 C   0  0
   48.1500   -6.9770    0.0000 C   0  0
   47.4360   -7.3890    0.0000 C   0  0
   46.7210   -6.9770    0.0000 C   0  0
   46.0070   -7.3890    0.0000 C   0  0
   45.2920   -6.9770    0.0000 C   0  0
   44.5780   -7.3890    0.0000 C   0  0
   43.8630   -6.9770    0.0000 C   0  0
   43.1490   -7.3890    0.0000 C   0  0
   42.4340   -6.9770    0.0000 C   0  0
   41.7200   -7.3890    0.0000 C   0  0
   41.7200   -8.2140    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09784

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16448

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   16.6860   -3.5580    0.0000 C   0  0  1  0  0  0
   17.4010   -3.9710    0.0000 C   0  0
   18.1150   -3.5580    0.0000 C   0  0
   18.1150   -2.7330    0.0000 C   0  0
   17.4010   -2.3210    0.0000 C   0  0  2  0  0  0
   16.6860   -2.7330    0.0000 C   0  0
   15.9720   -3.9710    0.0000 O   0  0
   17.4010   -4.7960    0.0000 O   0  0
   17.4010   -1.4960    0.0000 O   0  0
   18.8300   -2.3210    0.0000 O   0  0
   18.8300   -3.9710    0.0000 O   0  0
   15.9720   -2.3210    0.0000 O   0  0
   15.2580   -6.0330    0.0000 C   0  0
   15.2580   -6.8580    0.0000 C   0  0  1  0  0  0
   14.5430   -7.2710    0.0000 C   0  0
   15.9720   -5.6210    0.0000 O   0  0
   13.8290   -6.8580    0.0000 O   0  0
   15.9720   -4.7960    0.0000 P   0  0
   15.1470   -4.7960    0.0000 O   0  0
   16.7970   -4.7960    0.0000 O   0  0
   15.9720   -7.2710    0.0000 O   0  0
    2.3970   -6.8580    0.0000 C   0  0
    3.1120   -7.2710    0.0000 C   0  0
    3.8260   -6.8580    0.0000 C   0  0
    4.5400   -7.2710    0.0000 C   0  0
    5.2550   -6.8580    0.0000 C   0  0
    5.9690   -7.2710    0.0000 C   0  0
    6.6840   -6.8580    0.0000 C   0  0
    7.3980   -7.2710    0.0000 C   0  0
    8.1130   -6.8580    0.0000 C   0  0
    8.8270   -7.2710    0.0000 C   0  0
    9.5420   -6.8580    0.0000 C   0  0
   10.2560   -7.2710    0.0000 C   0  0
   10.9710   -6.8580    0.0000 C   0  0
   11.6850   -7.2710    0.0000 C   0  0
   12.4000   -6.8580    0.0000 C   0  0
   13.1140   -7.2710    0.0000 C   0  0
   13.1140   -8.0960    0.0000 O   0  0
   30.2610   -7.2710    0.0000 C   0  0
   29.5470   -6.8580    0.0000 C   0  0
   28.8320   -7.2710    0.0000 C   0  0
   28.1180   -6.8580    0.0000 C   0  0
   27.4040   -7.2710    0.0000 C   0  0
   26.6890   -6.8580    0.0000 C   0  0
   25.9750   -7.2710    0.0000 C   0  0
   25.2600   -6.8580    0.0000 C   0  0
   24.5460   -7.2710    0.0000 C   0  0
   23.8310   -6.8580    0.0000 C   0  0
   23.1170   -7.2710    0.0000 C   0  0
   22.4020   -6.8580    0.0000 C   0  0
   21.6880   -7.2710    0.0000 C   0  0
   20.9730   -6.8580    0.0000 C   0  0
   20.2590   -7.2710    0.0000 C   0  0
   19.5440   -6.8580    0.0000 C   0  0
   18.8300   -7.2710    0.0000 C   0  0
   18.1150   -6.8580    0.0000 C   0  0
   17.4010   -7.2710    0.0000 C   0  0
   16.6860   -6.8580    0.0000 C   0  0
   16.6860   -6.0330    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(16:0/20:0)

> <Source_Id>
HMDB09785

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16449

> <Molecular_Formula>
C45H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.588432

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   39.0020  -10.7010    0.0000 C   0  0  1  0  0  0
   38.2870  -10.2890    0.0000 C   0  0
   37.5730  -10.7010    0.0000 C   0  0
   37.5730  -11.5260    0.0000 C   0  0
   38.2870  -11.9390    0.0000 C   0  0  2  0  0  0
   39.0020  -11.5260    0.0000 C   0  0
   39.7160  -10.2890    0.0000 O   0  0
   38.2870   -9.4640    0.0000 O   0  0
   38.2870  -12.7640    0.0000 O   0  0
   36.8580  -11.9390    0.0000 O   0  0
   36.8580  -10.2890    0.0000 O   0  0
   39.7160  -11.9390    0.0000 O   0  0
   40.4310   -8.2260    0.0000 C   0  0
   40.4310   -7.4010    0.0000 C   0  0  1  0  0  0
   39.7160   -6.9890    0.0000 C   0  0
   39.7160   -8.6390    0.0000 O   0  0
   39.0020   -7.4010    0.0000 O   0  0
   39.7160   -9.4640    0.0000 P   0  0
   40.5410   -9.4640    0.0000 O   0  0
   38.8910   -9.4640    0.0000 O   0  0
   41.1450   -6.9890    0.0000 O   0  0
   27.5700   -7.4010    0.0000 C   0  0
   28.2850   -6.9890    0.0000 C   0  0
   28.9990   -7.4010    0.0000 C   0  0
   29.7140   -6.9890    0.0000 C   0  0
   30.4280   -7.4010    0.0000 C   0  0
   31.1430   -6.9890    0.0000 C   0  0
   31.8570   -7.4010    0.0000 C   0  0
   32.5720   -6.9890    0.0000 C   0  0
   33.2860   -7.4010    0.0000 C   0  0
   34.0000   -6.9890    0.0000 C   0  0
   34.7150   -7.4010    0.0000 C   0  0
   35.4290   -6.9890    0.0000 C   0  0
   36.1440   -7.4010    0.0000 C   0  0
   36.8580   -6.9890    0.0000 C   0  0
   37.5730   -7.4010    0.0000 C   0  0
   38.2870   -6.9890    0.0000 C   0  0
   38.2870   -6.1640    0.0000 O   0  0
   46.8610   -4.5140    0.0000 C   0  0
   47.5750   -4.9260    0.0000 C   0  0
   48.2900   -4.5140    0.0000 C   0  0
   49.0040   -4.9260    0.0000 C   0  0
   49.7190   -4.5140    0.0000 C   0  0
   50.4330   -4.9260    0.0000 C   0  0
   50.4330   -5.7510    0.0000 C   0  0
   49.7190   -6.1640    0.0000 C   0  0
   49.7190   -6.9890    0.0000 C   0  0
   49.0040   -7.4010    0.0000 C   0  0
   48.2900   -6.9890    0.0000 C   0  0
   47.5750   -7.4010    0.0000 C   0  0
   46.8610   -6.9890    0.0000 C   0  0
   46.1460   -7.4010    0.0000 C   0  0
   45.4320   -6.9890    0.0000 C   0  0
   44.7180   -7.4010    0.0000 C   0  0
   44.0030   -6.9890    0.0000 C   0  0
   43.2890   -7.4010    0.0000 C   0  0
   42.5740   -6.9890    0.0000 C   0  0
   41.8600   -7.4010    0.0000 C   0  0
   41.8600   -8.2260    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(16:0/20:2(11Z,14Z))

> <Source_Id>
HMDB09786

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16450

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   37.9060  -10.0070    0.0000 C   0  0  1  0  0  0
   37.1920   -9.5940    0.0000 C   0  0
   36.4770  -10.0070    0.0000 C   0  0
   36.4770  -10.8320    0.0000 C   0  0
   37.1920  -11.2440    0.0000 C   0  0  2  0  0  0
   37.9060  -10.8320    0.0000 C   0  0
   38.6210   -9.5940    0.0000 O   0  0
   37.1920   -8.7690    0.0000 O   0  0
   37.1920  -12.0690    0.0000 O   0  0
   35.7630  -11.2440    0.0000 O   0  0
   35.7630   -9.5940    0.0000 O   0  0
   38.6210  -11.2440    0.0000 O   0  0
   39.3350   -7.5320    0.0000 C   0  0
   39.3350   -6.7070    0.0000 C   0  0  1  0  0  0
   38.6210   -6.2940    0.0000 C   0  0
   38.6210   -7.9440    0.0000 O   0  0
   37.9060   -6.7070    0.0000 O   0  0
   38.6210   -8.7690    0.0000 P   0  0
   39.4460   -8.7690    0.0000 O   0  0
   37.7960   -8.7690    0.0000 O   0  0
   40.0500   -6.2940    0.0000 O   0  0
   26.4750   -6.7070    0.0000 C   0  0
   27.1890   -6.2940    0.0000 C   0  0
   27.9040   -6.7070    0.0000 C   0  0
   28.6180   -6.2940    0.0000 C   0  0
   29.3330   -6.7070    0.0000 C   0  0
   30.0470   -6.2940    0.0000 C   0  0
   30.7620   -6.7070    0.0000 C   0  0
   31.4760   -6.2940    0.0000 C   0  0
   32.1900   -6.7070    0.0000 C   0  0
   32.9050   -6.2940    0.0000 C   0  0
   33.6190   -6.7070    0.0000 C   0  0
   34.3340   -6.2940    0.0000 C   0  0
   35.0480   -6.7070    0.0000 C   0  0
   35.7630   -6.2940    0.0000 C   0  0
   36.4770   -6.7070    0.0000 C   0  0
   37.1920   -6.2940    0.0000 C   0  0
   37.1920   -5.4690    0.0000 O   0  0
   40.0500    1.1310    0.0000 C   0  0
   40.7640    0.7180    0.0000 C   0  0
   40.7640   -0.1070    0.0000 C   0  0
   41.4790   -0.5190    0.0000 C   0  0
   41.4790   -1.3440    0.0000 C   0  0
   42.1930   -1.7570    0.0000 C   0  0
   42.1930   -2.5820    0.0000 C   0  0
   42.9080   -2.9940    0.0000 C   0  0
   43.6220   -2.5820    0.0000 C   0  0
   44.3360   -2.9940    0.0000 C   0  0
   44.3360   -3.8190    0.0000 C   0  0
   45.0510   -4.2320    0.0000 C   0  0
   45.0510   -5.0570    0.0000 C   0  0
   44.3360   -5.4690    0.0000 C   0  0
   44.3360   -6.2940    0.0000 C   0  0
   43.6220   -6.7070    0.0000 C   0  0
   42.9080   -6.2940    0.0000 C   0  0
   42.1930   -6.7070    0.0000 C   0  0
   41.4790   -6.2940    0.0000 C   0  0
   40.7640   -6.7070    0.0000 C   0  0
   40.7640   -7.5320    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(16:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09787

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16451

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.6270   -3.9840    0.0000 C   0  0  1  0  0  0
   18.3420   -4.3970    0.0000 C   0  0
   19.0560   -3.9840    0.0000 C   0  0
   19.0560   -3.1590    0.0000 C   0  0
   18.3420   -2.7470    0.0000 C   0  0  2  0  0  0
   17.6270   -3.1590    0.0000 C   0  0
   16.9130   -4.3970    0.0000 O   0  0
   18.3420   -5.2220    0.0000 O   0  0
   18.3420   -1.9220    0.0000 O   0  0
   19.7710   -2.7470    0.0000 O   0  0
   19.7710   -4.3970    0.0000 O   0  0
   16.9130   -2.7470    0.0000 O   0  0
   16.1980   -6.4590    0.0000 C   0  0
   16.1980   -7.2840    0.0000 C   0  0  1  0  0  0
   15.4840   -7.6970    0.0000 C   0  0
   16.9130   -6.0470    0.0000 O   0  0
   14.7690   -7.2840    0.0000 O   0  0
   16.9130   -5.2220    0.0000 P   0  0
   16.0880   -5.2220    0.0000 O   0  0
   17.7380   -5.2220    0.0000 O   0  0
   16.9130   -7.6970    0.0000 O   0  0
    3.3380   -7.2840    0.0000 C   0  0
    4.0520   -7.6970    0.0000 C   0  0
    4.7670   -7.2840    0.0000 C   0  0
    5.4810   -7.6970    0.0000 C   0  0
    6.1960   -7.2840    0.0000 C   0  0
    6.9100   -7.6970    0.0000 C   0  0
    7.6250   -7.2840    0.0000 C   0  0
    8.3390   -7.6970    0.0000 C   0  0
    9.0540   -7.2840    0.0000 C   0  0
    9.7680   -7.6970    0.0000 C   0  0
   10.4820   -7.2840    0.0000 C   0  0
   11.1970   -7.6970    0.0000 C   0  0
   11.9110   -7.2840    0.0000 C   0  0
   12.6260   -7.6970    0.0000 C   0  0
   13.3400   -7.2840    0.0000 C   0  0
   14.0550   -7.6970    0.0000 C   0  0
   14.0550   -8.5220    0.0000 O   0  0
   20.4850   -6.4590    0.0000 C   0  0
   21.2000   -6.0470    0.0000 C   0  0
   21.2000   -5.2220    0.0000 C   0  0
   21.9140   -4.8090    0.0000 C   0  0
   21.9140   -3.9840    0.0000 C   0  0
   22.6280   -3.5720    0.0000 C   0  0
   23.3430   -3.9840    0.0000 C   0  0
   23.3430   -4.8090    0.0000 C   0  0
   24.0570   -5.2220    0.0000 C   0  0
   24.0570   -6.0470    0.0000 C   0  0
   23.3430   -6.4590    0.0000 C   0  0
   23.3430   -7.2840    0.0000 C   0  0
   22.6280   -7.6970    0.0000 C   0  0
   21.9140   -7.2840    0.0000 C   0  0
   21.2000   -7.6970    0.0000 C   0  0
   20.4850   -7.2840    0.0000 C   0  0
   19.7710   -7.6970    0.0000 C   0  0
   19.0560   -7.2840    0.0000 C   0  0
   18.3420   -7.6970    0.0000 C   0  0
   17.6270   -7.2840    0.0000 C   0  0
   17.6270   -6.4590    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(16:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09788

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16452

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   38.0250  -10.4190    0.0000 C   0  0  1  0  0  0
   37.3110  -10.0070    0.0000 C   0  0
   36.5960  -10.4190    0.0000 C   0  0
   36.5960  -11.2440    0.0000 C   0  0
   37.3110  -11.6570    0.0000 C   0  0  2  0  0  0
   38.0250  -11.2440    0.0000 C   0  0
   38.7400  -10.0070    0.0000 O   0  0
   37.3110   -9.1820    0.0000 O   0  0
   37.3110  -12.4820    0.0000 O   0  0
   35.8820  -11.6570    0.0000 O   0  0
   35.8820  -10.0070    0.0000 O   0  0
   38.7400  -11.6570    0.0000 O   0  0
   39.4540   -7.9440    0.0000 C   0  0
   39.4540   -7.1190    0.0000 C   0  0  1  0  0  0
   38.7400   -6.7070    0.0000 C   0  0
   38.7400   -8.3570    0.0000 O   0  0
   38.0250   -7.1190    0.0000 O   0  0
   38.7400   -9.1820    0.0000 P   0  0
   39.5650   -9.1820    0.0000 O   0  0
   37.9150   -9.1820    0.0000 O   0  0
   40.1690   -6.7070    0.0000 O   0  0
   26.5940   -7.1190    0.0000 C   0  0
   27.3080   -6.7070    0.0000 C   0  0
   28.0230   -7.1190    0.0000 C   0  0
   28.7370   -6.7070    0.0000 C   0  0
   29.4520   -7.1190    0.0000 C   0  0
   30.1660   -6.7070    0.0000 C   0  0
   30.8810   -7.1190    0.0000 C   0  0
   31.5950   -6.7070    0.0000 C   0  0
   32.3100   -7.1190    0.0000 C   0  0
   33.0240   -6.7070    0.0000 C   0  0
   33.7380   -7.1190    0.0000 C   0  0
   34.4530   -6.7070    0.0000 C   0  0
   35.1680   -7.1190    0.0000 C   0  0
   35.8820   -6.7070    0.0000 C   0  0
   36.5960   -7.1190    0.0000 C   0  0
   37.3110   -6.7070    0.0000 C   0  0
   37.3110   -5.8820    0.0000 O   0  0
   43.7410   -5.4690    0.0000 C   0  0
   43.0270   -5.8820    0.0000 C   0  0
   42.3120   -5.4690    0.0000 C   0  0
   42.3120   -4.6440    0.0000 C   0  0
   41.5980   -4.2320    0.0000 C   0  0
   41.5980   -3.4070    0.0000 C   0  0
   42.3120   -2.9940    0.0000 C   0  0
   43.0270   -3.4070    0.0000 C   0  0
   43.7410   -2.9940    0.0000 C   0  0
   44.4560   -3.4070    0.0000 C   0  0
   44.4560   -4.2320    0.0000 C   0  0
   45.1700   -4.6440    0.0000 C   0  0
   45.1700   -5.4690    0.0000 C   0  0
   44.4560   -5.8820    0.0000 C   0  0
   44.4560   -6.7070    0.0000 C   0  0
   43.7410   -7.1190    0.0000 C   0  0
   43.0270   -6.7070    0.0000 C   0  0
   42.3120   -7.1190    0.0000 C   0  0
   41.5980   -6.7070    0.0000 C   0  0
   40.8830   -7.1190    0.0000 C   0  0
   40.8830   -7.9440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(16:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09789

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16453

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.6750   -4.0600    0.0000 C   0  0  1  0  0  0
   18.3890   -4.4720    0.0000 C   0  0
   19.1040   -4.0600    0.0000 C   0  0
   19.1040   -3.2350    0.0000 C   0  0
   18.3890   -2.8220    0.0000 C   0  0  2  0  0  0
   17.6750   -3.2350    0.0000 C   0  0
   16.9600   -4.4720    0.0000 O   0  0
   18.3890   -5.2980    0.0000 O   0  0
   18.3890   -1.9980    0.0000 O   0  0
   19.8180   -2.8220    0.0000 O   0  0
   19.8180   -4.4720    0.0000 O   0  0
   16.9600   -2.8220    0.0000 O   0  0
   16.2460   -6.5350    0.0000 C   0  0
   16.2460   -7.3600    0.0000 C   0  0  1  0  0  0
   15.5310   -7.7720    0.0000 C   0  0
   16.9600   -6.1220    0.0000 O   0  0
   14.8170   -7.3600    0.0000 O   0  0
   16.9600   -5.2980    0.0000 P   0  0
   16.1350   -5.2980    0.0000 O   0  0
   17.7850   -5.2980    0.0000 O   0  0
   16.9600   -7.7720    0.0000 O   0  0
    3.3850   -7.3600    0.0000 C   0  0
    4.1000   -7.7720    0.0000 C   0  0
    4.8140   -7.3600    0.0000 C   0  0
    5.5290   -7.7720    0.0000 C   0  0
    6.2430   -7.3600    0.0000 C   0  0
    6.9580   -7.7720    0.0000 C   0  0
    7.6720   -7.3600    0.0000 C   0  0
    8.3870   -7.7720    0.0000 C   0  0
    9.1010   -7.3600    0.0000 C   0  0
    9.8160   -7.7720    0.0000 C   0  0
   10.5300   -7.3600    0.0000 C   0  0
   11.2450   -7.7720    0.0000 C   0  0
   11.9590   -7.3600    0.0000 C   0  0
   12.6740   -7.7720    0.0000 C   0  0
   13.3880   -7.3600    0.0000 C   0  0
   14.1020   -7.7720    0.0000 C   0  0
   14.1020   -8.5980    0.0000 O   0  0
   19.8180   -5.2980    0.0000 C   0  0
   20.5330   -4.8850    0.0000 C   0  0
   20.5330   -4.0600    0.0000 C   0  0
   21.2470   -3.6480    0.0000 C   0  0
   21.9620   -4.0600    0.0000 C   0  0
   22.6760   -3.6480    0.0000 C   0  0
   23.3910   -4.0600    0.0000 C   0  0
   23.3910   -4.8850    0.0000 C   0  0
   24.1050   -5.2980    0.0000 C   0  0
   24.1050   -6.1220    0.0000 C   0  0
   23.3910   -6.5350    0.0000 C   0  0
   23.3910   -7.3600    0.0000 C   0  0
   22.6760   -7.7720    0.0000 C   0  0
   21.9620   -7.3600    0.0000 C   0  0
   21.2470   -7.7720    0.0000 C   0  0
   20.5330   -7.3600    0.0000 C   0  0
   19.8180   -7.7720    0.0000 C   0  0
   19.1040   -7.3600    0.0000 C   0  0
   18.3890   -7.7720    0.0000 C   0  0
   17.6750   -7.3600    0.0000 C   0  0
   17.6750   -6.5350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(16:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09790

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16454

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   39.1320  -10.7120    0.0000 C   0  0  1  0  0  0
   38.4180  -10.3000    0.0000 C   0  0
   37.7040  -10.7120    0.0000 C   0  0
   37.7040  -11.5380    0.0000 C   0  0
   38.4180  -11.9500    0.0000 C   0  0  2  0  0  0
   39.1320  -11.5380    0.0000 C   0  0
   39.8470  -10.3000    0.0000 O   0  0
   38.4180   -9.4750    0.0000 O   0  0
   38.4180  -12.7750    0.0000 O   0  0
   36.9890  -11.9500    0.0000 O   0  0
   36.9890  -10.3000    0.0000 O   0  0
   39.8470  -11.9500    0.0000 O   0  0
   40.5610   -8.2380    0.0000 C   0  0
   40.5610   -7.4120    0.0000 C   0  0  1  0  0  0
   39.8470   -7.0000    0.0000 C   0  0
   39.8470   -8.6500    0.0000 O   0  0
   39.1320   -7.4120    0.0000 O   0  0
   39.8470   -9.4750    0.0000 P   0  0
   40.6720   -9.4750    0.0000 O   0  0
   39.0220   -9.4750    0.0000 O   0  0
   41.2760   -7.0000    0.0000 O   0  0
   27.7010   -7.4120    0.0000 C   0  0
   28.4150   -7.0000    0.0000 C   0  0
   29.1300   -7.4120    0.0000 C   0  0
   29.8440   -7.0000    0.0000 C   0  0
   30.5590   -7.4120    0.0000 C   0  0
   31.2730   -7.0000    0.0000 C   0  0
   31.9880   -7.4120    0.0000 C   0  0
   32.7020   -7.0000    0.0000 C   0  0
   33.4170   -7.4120    0.0000 C   0  0
   34.1310   -7.0000    0.0000 C   0  0
   34.8460   -7.4120    0.0000 C   0  0
   35.5600   -7.0000    0.0000 C   0  0
   36.2750   -7.4120    0.0000 C   0  0
   36.9890   -7.0000    0.0000 C   0  0
   37.7040   -7.4120    0.0000 C   0  0
   38.4180   -7.0000    0.0000 C   0  0
   38.4180   -6.1750    0.0000 O   0  0
   48.4210   -4.5250    0.0000 C   0  0
   49.1350   -4.9380    0.0000 C   0  0
   49.8500   -4.5250    0.0000 C   0  0
   50.5640   -4.9380    0.0000 C   0  0
   51.2780   -4.5250    0.0000 C   0  0
   51.9930   -4.9380    0.0000 C   0  0
   51.9930   -5.7620    0.0000 C   0  0
   51.2780   -6.1750    0.0000 C   0  0
   51.2780   -7.0000    0.0000 C   0  0
   50.5640   -7.4120    0.0000 C   0  0
   49.8500   -7.0000    0.0000 C   0  0
   49.1350   -7.4120    0.0000 C   0  0
   48.4210   -7.0000    0.0000 C   0  0
   47.7060   -7.4120    0.0000 C   0  0
   46.9920   -7.0000    0.0000 C   0  0
   46.2770   -7.4120    0.0000 C   0  0
   45.5630   -7.0000    0.0000 C   0  0
   44.8480   -7.4120    0.0000 C   0  0
   44.1340   -7.0000    0.0000 C   0  0
   43.4190   -7.4120    0.0000 C   0  0
   42.7050   -7.0000    0.0000 C   0  0
   41.9900   -7.4120    0.0000 C   0  0
   41.9900   -8.2380    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:0/22:2(13Z,16Z))

> <Source_Id>
HMDB09791

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16455

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.7190   -3.9730    0.0000 C   0  0  1  0  0  0
   17.4330   -4.3850    0.0000 C   0  0
   18.1480   -3.9730    0.0000 C   0  0
   18.1480   -3.1480    0.0000 C   0  0
   17.4330   -2.7350    0.0000 C   0  0  2  0  0  0
   16.7190   -3.1480    0.0000 C   0  0
   16.0040   -4.3850    0.0000 O   0  0
   17.4330   -5.2100    0.0000 O   0  0
   17.4330   -1.9100    0.0000 O   0  0
   18.8620   -2.7350    0.0000 O   0  0
   18.8620   -4.3850    0.0000 O   0  0
   16.0040   -2.7350    0.0000 O   0  0
   15.2900   -6.4480    0.0000 C   0  0
   15.2900   -7.2730    0.0000 C   0  0  1  0  0  0
   14.5750   -7.6850    0.0000 C   0  0
   16.0040   -6.0350    0.0000 O   0  0
   13.8610   -7.2730    0.0000 O   0  0
   16.0040   -5.2100    0.0000 P   0  0
   15.1790   -5.2100    0.0000 O   0  0
   16.8290   -5.2100    0.0000 O   0  0
   16.0040   -7.6850    0.0000 O   0  0
    2.4290   -7.2730    0.0000 C   0  0
    3.1440   -7.6850    0.0000 C   0  0
    3.8580   -7.2730    0.0000 C   0  0
    4.5730   -7.6850    0.0000 C   0  0
    5.2870   -7.2730    0.0000 C   0  0
    6.0020   -7.6850    0.0000 C   0  0
    6.7160   -7.2730    0.0000 C   0  0
    7.4310   -7.6850    0.0000 C   0  0
    8.1450   -7.2730    0.0000 C   0  0
    8.8600   -7.6850    0.0000 C   0  0
    9.5740   -7.2730    0.0000 C   0  0
   10.2890   -7.6850    0.0000 C   0  0
   11.0030   -7.2730    0.0000 C   0  0
   11.7180   -7.6850    0.0000 C   0  0
   12.4320   -7.2730    0.0000 C   0  0
   13.1460   -7.6850    0.0000 C   0  0
   13.1460   -8.5100    0.0000 O   0  0
   21.0060   -6.4480    0.0000 C   0  0
   21.7200   -6.0350    0.0000 C   0  0
   21.7200   -5.2100    0.0000 C   0  0
   22.4350   -4.7980    0.0000 C   0  0
   22.4350   -3.9730    0.0000 C   0  0
   23.1490   -3.5600    0.0000 C   0  0
   23.8640   -3.9730    0.0000 C   0  0
   23.8640   -4.7980    0.0000 C   0  0
   24.5780   -5.2100    0.0000 C   0  0
   24.5780   -6.0350    0.0000 C   0  0
   23.8640   -6.4480    0.0000 C   0  0
   23.8640   -7.2730    0.0000 C   0  0
   23.1490   -7.6850    0.0000 C   0  0
   22.4350   -7.2730    0.0000 C   0  0
   21.7200   -7.6850    0.0000 C   0  0
   21.0060   -7.2730    0.0000 C   0  0
   20.2910   -7.6850    0.0000 C   0  0
   19.5770   -7.2730    0.0000 C   0  0
   18.8620   -7.6850    0.0000 C   0  0
   18.1480   -7.2730    0.0000 C   0  0
   17.4330   -7.6850    0.0000 C   0  0
   16.7190   -7.2730    0.0000 C   0  0
   16.7190   -6.4480    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:0/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB09792

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16456

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.7650   -4.0460    0.0000 C   0  0  1  0  0  0
   17.4790   -4.4580    0.0000 C   0  0
   18.1940   -4.0460    0.0000 C   0  0
   18.1940   -3.2210    0.0000 C   0  0
   17.4790   -2.8080    0.0000 C   0  0  2  0  0  0
   16.7650   -3.2210    0.0000 C   0  0
   16.0500   -4.4580    0.0000 O   0  0
   17.4790   -5.2840    0.0000 O   0  0
   17.4790   -1.9840    0.0000 O   0  0
   18.9080   -2.8080    0.0000 O   0  0
   18.9080   -4.4580    0.0000 O   0  0
   16.0500   -2.8080    0.0000 O   0  0
   15.3360   -6.5210    0.0000 C   0  0
   15.3360   -7.3460    0.0000 C   0  0  1  0  0  0
   14.6220   -7.7580    0.0000 C   0  0
   16.0500   -6.1080    0.0000 O   0  0
   13.9070   -7.3460    0.0000 O   0  0
   16.0500   -5.2840    0.0000 P   0  0
   15.2260   -5.2840    0.0000 O   0  0
   16.8760   -5.2840    0.0000 O   0  0
   16.0500   -7.7580    0.0000 O   0  0
    2.4760   -7.3460    0.0000 C   0  0
    3.1900   -7.7580    0.0000 C   0  0
    3.9040   -7.3460    0.0000 C   0  0
    4.6190   -7.7580    0.0000 C   0  0
    5.3330   -7.3460    0.0000 C   0  0
    6.0480   -7.7580    0.0000 C   0  0
    6.7620   -7.3460    0.0000 C   0  0
    7.4770   -7.7580    0.0000 C   0  0
    8.1910   -7.3460    0.0000 C   0  0
    8.9060   -7.7580    0.0000 C   0  0
    9.6200   -7.3460    0.0000 C   0  0
   10.3350   -7.7580    0.0000 C   0  0
   11.0490   -7.3460    0.0000 C   0  0
   11.7640   -7.7580    0.0000 C   0  0
   12.4780   -7.3460    0.0000 C   0  0
   13.1930   -7.7580    0.0000 C   0  0
   13.1930   -8.5840    0.0000 O   0  0
   20.3370   -5.2840    0.0000 C   0  0
   21.0520   -4.8710    0.0000 C   0  0
   21.0520   -4.0460    0.0000 C   0  0
   21.7660   -3.6340    0.0000 C   0  0
   22.4810   -4.0460    0.0000 C   0  0
   23.1950   -3.6340    0.0000 C   0  0
   23.9100   -4.0460    0.0000 C   0  0
   23.9100   -4.8710    0.0000 C   0  0
   24.6240   -5.2840    0.0000 C   0  0
   24.6240   -6.1080    0.0000 C   0  0
   23.9100   -6.5210    0.0000 C   0  0
   23.9100   -7.3460    0.0000 C   0  0
   23.1950   -7.7580    0.0000 C   0  0
   22.4810   -7.3460    0.0000 C   0  0
   21.7660   -7.7580    0.0000 C   0  0
   21.0520   -7.3460    0.0000 C   0  0
   20.3370   -7.7580    0.0000 C   0  0
   19.6230   -7.3460    0.0000 C   0  0
   18.9080   -7.7580    0.0000 C   0  0
   18.1940   -7.3460    0.0000 C   0  0
   17.4790   -7.7580    0.0000 C   0  0
   16.7650   -7.3460    0.0000 C   0  0
   16.7650   -6.5210    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:0/22:4(10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09793

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/22:4(10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16457

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   38.1880  -10.4400    0.0000 C   0  0  1  0  0  0
   37.4730  -10.0270    0.0000 C   0  0
   36.7590  -10.4400    0.0000 C   0  0
   36.7590  -11.2650    0.0000 C   0  0
   37.4730  -11.6770    0.0000 C   0  0  2  0  0  0
   38.1880  -11.2650    0.0000 C   0  0
   38.9020  -10.0270    0.0000 O   0  0
   37.4730   -9.2020    0.0000 O   0  0
   37.4730  -12.5020    0.0000 O   0  0
   36.0440  -11.6770    0.0000 O   0  0
   36.0440  -10.0270    0.0000 O   0  0
   38.9020  -11.6770    0.0000 O   0  0
   39.6160   -7.9650    0.0000 C   0  0
   39.6160   -7.1400    0.0000 C   0  0  1  0  0  0
   38.9020   -6.7270    0.0000 C   0  0
   38.9020   -8.3770    0.0000 O   0  0
   38.1880   -7.1400    0.0000 O   0  0
   38.9020   -9.2020    0.0000 P   0  0
   39.7270   -9.2020    0.0000 O   0  0
   38.0770   -9.2020    0.0000 O   0  0
   40.3310   -6.7270    0.0000 O   0  0
   26.7560   -7.1400    0.0000 C   0  0
   27.4700   -6.7270    0.0000 C   0  0
   28.1850   -7.1400    0.0000 C   0  0
   28.8990   -6.7270    0.0000 C   0  0
   29.6140   -7.1400    0.0000 C   0  0
   30.3280   -6.7270    0.0000 C   0  0
   31.0430   -7.1400    0.0000 C   0  0
   31.7570   -6.7270    0.0000 C   0  0
   32.4720   -7.1400    0.0000 C   0  0
   33.1860   -6.7270    0.0000 C   0  0
   33.9010   -7.1400    0.0000 C   0  0
   34.6150   -6.7270    0.0000 C   0  0
   35.3300   -7.1400    0.0000 C   0  0
   36.0440   -6.7270    0.0000 C   0  0
   36.7590   -7.1400    0.0000 C   0  0
   37.4730   -6.7270    0.0000 C   0  0
   37.4730   -5.9020    0.0000 O   0  0
   45.3320   -5.4900    0.0000 C   0  0
   44.6180   -5.9020    0.0000 C   0  0
   43.9030   -5.4900    0.0000 C   0  0
   43.9030   -4.6650    0.0000 C   0  0
   43.1890   -4.2520    0.0000 C   0  0
   43.1890   -3.4270    0.0000 C   0  0
   43.9030   -3.0150    0.0000 C   0  0
   44.6180   -3.4270    0.0000 C   0  0
   45.3320   -3.0150    0.0000 C   0  0
   46.0470   -3.4270    0.0000 C   0  0
   46.0470   -4.2520    0.0000 C   0  0
   46.7610   -4.6650    0.0000 C   0  0
   46.7610   -5.4900    0.0000 C   0  0
   46.0470   -5.9020    0.0000 C   0  0
   46.0470   -6.7270    0.0000 C   0  0
   45.3320   -7.1400    0.0000 C   0  0
   44.6180   -6.7270    0.0000 C   0  0
   43.9030   -7.1400    0.0000 C   0  0
   43.1890   -6.7270    0.0000 C   0  0
   42.4740   -7.1400    0.0000 C   0  0
   41.7600   -6.7270    0.0000 C   0  0
   41.0450   -7.1400    0.0000 C   0  0
   41.0450   -7.9650    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09794

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16458

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.0070   -4.4250    0.0000 C   0  0  1  0  0  0
   17.7210   -4.8380    0.0000 C   0  0
   18.4360   -4.4250    0.0000 C   0  0
   18.4360   -3.6000    0.0000 C   0  0
   17.7210   -3.1880    0.0000 C   0  0  2  0  0  0
   17.0070   -3.6000    0.0000 C   0  0
   16.2920   -4.8380    0.0000 O   0  0
   17.7210   -5.6630    0.0000 O   0  0
   17.7210   -2.3630    0.0000 O   0  0
   19.1500   -3.1880    0.0000 O   0  0
   19.1500   -4.8380    0.0000 O   0  0
   16.2920   -3.1880    0.0000 O   0  0
   15.5780   -6.9000    0.0000 C   0  0
   15.5780   -7.7250    0.0000 C   0  0  1  0  0  0
   14.8640   -8.1380    0.0000 C   0  0
   16.2920   -6.4880    0.0000 O   0  0
   14.1490   -7.7250    0.0000 O   0  0
   16.2920   -5.6630    0.0000 P   0  0
   15.4680   -5.6630    0.0000 O   0  0
   17.1180   -5.6630    0.0000 O   0  0
   16.2920   -8.1380    0.0000 O   0  0
    2.7180   -7.7250    0.0000 C   0  0
    3.4320   -8.1380    0.0000 C   0  0
    4.1460   -7.7250    0.0000 C   0  0
    4.8610   -8.1380    0.0000 C   0  0
    5.5750   -7.7250    0.0000 C   0  0
    6.2900   -8.1380    0.0000 C   0  0
    7.0040   -7.7250    0.0000 C   0  0
    7.7190   -8.1380    0.0000 C   0  0
    8.4330   -7.7250    0.0000 C   0  0
    9.1480   -8.1380    0.0000 C   0  0
    9.8620   -7.7250    0.0000 C   0  0
   10.5770   -8.1380    0.0000 C   0  0
   11.2910   -7.7250    0.0000 C   0  0
   12.0060   -8.1380    0.0000 C   0  0
   12.7200   -7.7250    0.0000 C   0  0
   13.4350   -8.1380    0.0000 C   0  0
   13.4350   -8.9630    0.0000 O   0  0
   22.7230   -1.9500    0.0000 C   0  0
   22.7230   -2.7750    0.0000 C   0  0
   23.4370   -3.1880    0.0000 C   0  0
   23.4370   -4.0130    0.0000 C   0  0
   24.1520   -4.4250    0.0000 C   0  0
   24.1520   -5.2500    0.0000 C   0  0
   23.4370   -5.6630    0.0000 C   0  0
   22.7230   -5.2500    0.0000 C   0  0
   22.0080   -5.6630    0.0000 C   0  0
   21.2940   -5.2500    0.0000 C   0  0
   21.2940   -4.4250    0.0000 C   0  0
   20.5790   -4.0130    0.0000 C   0  0
   19.8650   -4.4250    0.0000 C   0  0
   19.8650   -5.2500    0.0000 C   0  0
   20.5790   -5.6630    0.0000 C   0  0
   20.5790   -6.4880    0.0000 C   0  0
   19.8650   -6.9000    0.0000 C   0  0
   19.8650   -7.7250    0.0000 C   0  0
   19.1500   -8.1380    0.0000 C   0  0
   18.4360   -7.7250    0.0000 C   0  0
   17.7210   -8.1380    0.0000 C   0  0
   17.0070   -7.7250    0.0000 C   0  0
   17.0070   -6.9000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09795

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16459

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   38.0950  -10.4460    0.0000 C   0  0  1  0  0  0
   37.3810  -10.0340    0.0000 C   0  0
   36.6660  -10.4460    0.0000 C   0  0
   36.6660  -11.2710    0.0000 C   0  0
   37.3810  -11.6840    0.0000 C   0  0  2  0  0  0
   38.0950  -11.2710    0.0000 C   0  0
   38.8100  -10.0340    0.0000 O   0  0
   37.3810   -9.2090    0.0000 O   0  0
   37.3810  -12.5090    0.0000 O   0  0
   35.9520  -11.6840    0.0000 O   0  0
   35.9520  -10.0340    0.0000 O   0  0
   38.8100  -11.6840    0.0000 O   0  0
   39.5240   -7.9710    0.0000 C   0  0
   39.5240   -7.1460    0.0000 C   0  0  1  0  0  0
   38.8100   -6.7340    0.0000 C   0  0
   38.8100   -8.3840    0.0000 O   0  0
   38.0950   -7.1460    0.0000 O   0  0
   38.8100   -9.2090    0.0000 P   0  0
   39.6350   -9.2090    0.0000 O   0  0
   37.9850   -9.2090    0.0000 O   0  0
   40.2390   -6.7340    0.0000 O   0  0
   26.6640   -7.1460    0.0000 C   0  0
   27.3780   -6.7340    0.0000 C   0  0
   28.0930   -7.1460    0.0000 C   0  0
   28.8070   -6.7340    0.0000 C   0  0
   29.5220   -7.1460    0.0000 C   0  0
   30.2360   -6.7340    0.0000 C   0  0
   30.9510   -7.1460    0.0000 C   0  0
   31.6650   -6.7340    0.0000 C   0  0
   32.3800   -7.1460    0.0000 C   0  0
   33.0940   -6.7340    0.0000 C   0  0
   33.8080   -7.1460    0.0000 C   0  0
   34.5230   -6.7340    0.0000 C   0  0
   35.2380   -7.1460    0.0000 C   0  0
   35.9520   -6.7340    0.0000 C   0  0
   36.6660   -7.1460    0.0000 C   0  0
   37.3810   -6.7340    0.0000 C   0  0
   37.3810   -5.9090    0.0000 O   0  0
   43.8110   -5.4960    0.0000 C   0  0
   43.0970   -5.9090    0.0000 C   0  0
   42.3820   -5.4960    0.0000 C   0  0
   42.3820   -4.6710    0.0000 C   0  0
   43.0970   -4.2590    0.0000 C   0  0
   43.0970   -3.4340    0.0000 C   0  0
   43.8110   -3.0210    0.0000 C   0  0
   44.5260   -3.4340    0.0000 C   0  0
   45.2400   -3.0210    0.0000 C   0  0
   45.9540   -3.4340    0.0000 C   0  0
   45.9540   -4.2590    0.0000 C   0  0
   46.6690   -4.6710    0.0000 C   0  0
   46.6690   -5.4960    0.0000 C   0  0
   45.9540   -5.9090    0.0000 C   0  0
   45.9540   -6.7340    0.0000 C   0  0
   45.2400   -7.1460    0.0000 C   0  0
   44.5260   -6.7340    0.0000 C   0  0
   43.8110   -7.1460    0.0000 C   0  0
   43.0970   -6.7340    0.0000 C   0  0
   42.3820   -7.1460    0.0000 C   0  0
   41.6680   -6.7340    0.0000 C   0  0
   40.9530   -7.1460    0.0000 C   0  0
   40.9530   -7.9710    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09796

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16460

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   17.6990   -3.3910    0.0000 C   0  0  1  0  0  0
   18.4140   -3.8040    0.0000 C   0  0
   19.1280   -3.3910    0.0000 C   0  0
   19.1280   -2.5660    0.0000 C   0  0
   18.4140   -2.1540    0.0000 C   0  0  2  0  0  0
   17.6990   -2.5660    0.0000 C   0  0
   16.9850   -3.8040    0.0000 O   0  0
   18.4140   -4.6290    0.0000 O   0  0
   18.4140   -1.3290    0.0000 O   0  0
   19.8430   -2.1540    0.0000 O   0  0
   19.8430   -3.8040    0.0000 O   0  0
   16.9850   -2.1540    0.0000 O   0  0
   16.2700   -5.8660    0.0000 C   0  0
   16.2700   -6.6910    0.0000 C   0  0  1  0  0  0
   15.5560   -7.1040    0.0000 C   0  0
   16.9850   -5.4540    0.0000 O   0  0
   14.8410   -6.6910    0.0000 O   0  0
   16.9850   -4.6290    0.0000 P   0  0
   16.1600   -4.6290    0.0000 O   0  0
   17.8100   -4.6290    0.0000 O   0  0
   16.9850   -7.1040    0.0000 O   0  0
   12.6980   -7.9290    0.0000 C   0  0
   11.9840   -8.3410    0.0000 C   0  0
   11.2690   -7.9290    0.0000 C   0  0
   10.5550   -8.3410    0.0000 C   0  0
    9.8400   -7.9290    0.0000 C   0  0
    9.1260   -8.3410    0.0000 C   0  0
    8.4110   -7.9290    0.0000 C   0  0
    8.4110   -7.1040    0.0000 C   0  0
    9.1260   -6.6910    0.0000 C   0  0
    9.8400   -7.1040    0.0000 C   0  0
   10.5550   -6.6910    0.0000 C   0  0
   11.2690   -7.1040    0.0000 C   0  0
   11.9840   -6.6910    0.0000 C   0  0
   12.6980   -7.1040    0.0000 C   0  0
   13.4120   -6.6910    0.0000 C   0  0
   14.1270   -7.1040    0.0000 C   0  0
   14.1270   -7.9290    0.0000 O   0  0
   28.4160   -7.1040    0.0000 C   0  0
   27.7020   -6.6910    0.0000 C   0  0
   26.9870   -7.1040    0.0000 C   0  0
   26.2730   -6.6910    0.0000 C   0  0
   25.5580   -7.1040    0.0000 C   0  0
   24.8440   -6.6910    0.0000 C   0  0
   24.1300   -7.1040    0.0000 C   0  0
   23.4150   -6.6910    0.0000 C   0  0
   22.7010   -7.1040    0.0000 C   0  0
   21.9860   -6.6910    0.0000 C   0  0
   21.2720   -7.1040    0.0000 C   0  0
   20.5570   -6.6910    0.0000 C   0  0
   19.8430   -7.1040    0.0000 C   0  0
   19.1280   -6.6910    0.0000 C   0  0
   18.4140   -7.1040    0.0000 C   0  0
   17.6990   -6.6910    0.0000 C   0  0
   17.6990   -5.8660    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 54  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PI(16:1(9Z)/16:0)

> <Source_Id>
HMDB09797

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16461

> <Molecular_Formula>
C41H77O13P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.510182

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   27.8420  -10.9780    0.0000 C   0  0  1  0  0  0
   27.1280  -10.5660    0.0000 C   0  0
   26.4130  -10.9780    0.0000 C   0  0
   26.4130  -11.8030    0.0000 C   0  0
   27.1280  -12.2160    0.0000 C   0  0  2  0  0  0
   27.8420  -11.8030    0.0000 C   0  0
   28.5570  -10.5660    0.0000 O   0  0
   27.1280   -9.7410    0.0000 O   0  0
   27.1280  -13.0410    0.0000 O   0  0
   25.6990  -12.2160    0.0000 O   0  0
   25.6990  -10.5660    0.0000 O   0  0
   28.5570  -12.2160    0.0000 O   0  0
   29.2710   -8.5030    0.0000 C   0  0
   29.2710   -7.6780    0.0000 C   0  0  1  0  0  0
   28.5570   -7.2660    0.0000 C   0  0
   28.5570   -8.9160    0.0000 O   0  0
   27.8420   -7.6780    0.0000 O   0  0
   28.5570   -9.7410    0.0000 P   0  0
   29.3820   -9.7410    0.0000 O   0  0
   27.7320   -9.7410    0.0000 O   0  0
   29.9860   -7.2660    0.0000 O   0  0
   22.8410  -11.3910    0.0000 C   0  0
   22.1260  -10.9780    0.0000 C   0  0
   22.1260  -10.1530    0.0000 C   0  0
   21.4120   -9.7410    0.0000 C   0  0
   21.4120   -8.9160    0.0000 C   0  0
   20.6980   -8.5030    0.0000 C   0  0
   20.6980   -7.6780    0.0000 C   0  0
   21.4120   -7.2660    0.0000 C   0  0
   22.1260   -7.6780    0.0000 C   0  0
   22.8410   -7.2660    0.0000 C   0  0
   23.5550   -7.6780    0.0000 C   0  0
   24.2700   -7.2660    0.0000 C   0  0
   24.9840   -7.6780    0.0000 C   0  0
   25.6990   -7.2660    0.0000 C   0  0
   26.4130   -7.6780    0.0000 C   0  0
   27.1280   -7.2660    0.0000 C   0  0
   27.1280   -6.4410    0.0000 O   0  0
   34.9870   -3.5530    0.0000 C   0  0
   35.7010   -3.9660    0.0000 C   0  0
   35.7010   -4.7910    0.0000 C   0  0
   36.4160   -5.2030    0.0000 C   0  0
   36.4160   -6.0280    0.0000 C   0  0
   37.1300   -6.4410    0.0000 C   0  0
   37.1300   -7.2660    0.0000 C   0  0
   36.4160   -7.6780    0.0000 C   0  0
   35.7010   -7.2660    0.0000 C   0  0
   34.9870   -7.6780    0.0000 C   0  0
   34.2720   -7.2660    0.0000 C   0  0
   33.5580   -7.6780    0.0000 C   0  0
   32.8440   -7.2660    0.0000 C   0  0
   32.1290   -7.6780    0.0000 C   0  0
   31.4150   -7.2660    0.0000 C   0  0
   30.7000   -7.6780    0.0000 C   0  0
   30.7000   -8.5030    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 54  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PI(16:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB09798

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16462

> <Molecular_Formula>
C41H75O13P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.494532

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   16.9230   -3.3990    0.0000 C   0  0  1  0  0  0
   17.6370   -3.8120    0.0000 C   0  0
   18.3520   -3.3990    0.0000 C   0  0
   18.3520   -2.5740    0.0000 C   0  0
   17.6370   -2.1620    0.0000 C   0  0  2  0  0  0
   16.9230   -2.5740    0.0000 C   0  0
   16.2080   -3.8120    0.0000 O   0  0
   17.6370   -4.6370    0.0000 O   0  0
   17.6370   -1.3370    0.0000 O   0  0
   19.0660   -2.1620    0.0000 O   0  0
   19.0660   -3.8120    0.0000 O   0  0
   16.2080   -2.1620    0.0000 O   0  0
   15.4940   -5.8740    0.0000 C   0  0
   15.4940   -6.6990    0.0000 C   0  0  1  0  0  0
   14.7800   -7.1120    0.0000 C   0  0
   16.2080   -5.4620    0.0000 O   0  0
   14.0650   -6.6990    0.0000 O   0  0
   16.2080   -4.6370    0.0000 P   0  0
   15.3830   -4.6370    0.0000 O   0  0
   17.0330   -4.6370    0.0000 O   0  0
   16.2080   -7.1120    0.0000 O   0  0
   11.9220   -7.9370    0.0000 C   0  0
   11.2070   -8.3490    0.0000 C   0  0
   10.4930   -7.9370    0.0000 C   0  0
    9.7780   -8.3490    0.0000 C   0  0
    9.0640   -7.9370    0.0000 C   0  0
    8.3490   -8.3490    0.0000 C   0  0
    7.6350   -7.9370    0.0000 C   0  0
    7.6350   -7.1120    0.0000 C   0  0
    8.3490   -6.6990    0.0000 C   0  0
    9.0640   -7.1120    0.0000 C   0  0
    9.7780   -6.6990    0.0000 C   0  0
   10.4930   -7.1120    0.0000 C   0  0
   11.2070   -6.6990    0.0000 C   0  0
   11.9220   -7.1120    0.0000 C   0  0
   12.6360   -6.6990    0.0000 C   0  0
   13.3500   -7.1120    0.0000 C   0  0
   13.3500   -7.9370    0.0000 O   0  0
   29.0690   -7.1120    0.0000 C   0  0
   28.3540   -6.6990    0.0000 C   0  0
   27.6400   -7.1120    0.0000 C   0  0
   26.9260   -6.6990    0.0000 C   0  0
   26.2110   -7.1120    0.0000 C   0  0
   25.4960   -6.6990    0.0000 C   0  0
   24.7820   -7.1120    0.0000 C   0  0
   24.0680   -6.6990    0.0000 C   0  0
   23.3530   -7.1120    0.0000 C   0  0
   22.6390   -6.6990    0.0000 C   0  0
   21.9240   -7.1120    0.0000 C   0  0
   21.2100   -6.6990    0.0000 C   0  0
   20.4950   -7.1120    0.0000 C   0  0
   19.7810   -6.6990    0.0000 C   0  0
   19.0660   -7.1120    0.0000 C   0  0
   18.3520   -6.6990    0.0000 C   0  0
   17.6370   -7.1120    0.0000 C   0  0
   16.9230   -6.6990    0.0000 C   0  0
   16.9230   -5.8740    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:1(9Z)/18:0)

> <Source_Id>
HMDB09799

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16463

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   27.9720  -10.9810    0.0000 C   0  0  1  0  0  0
   27.2580  -10.5680    0.0000 C   0  0
   26.5440  -10.9810    0.0000 C   0  0
   26.5440  -11.8060    0.0000 C   0  0
   27.2580  -12.2180    0.0000 C   0  0  2  0  0  0
   27.9720  -11.8060    0.0000 C   0  0
   28.6870  -10.5680    0.0000 O   0  0
   27.2580   -9.7430    0.0000 O   0  0
   27.2580  -13.0430    0.0000 O   0  0
   25.8290  -12.2180    0.0000 O   0  0
   25.8290  -10.5680    0.0000 O   0  0
   28.6870  -12.2180    0.0000 O   0  0
   29.4020   -8.5060    0.0000 C   0  0
   29.4020   -7.6810    0.0000 C   0  0  1  0  0  0
   28.6870   -7.2680    0.0000 C   0  0
   28.6870   -8.9180    0.0000 O   0  0
   27.9720   -7.6810    0.0000 O   0  0
   28.6870   -9.7430    0.0000 P   0  0
   29.5120   -9.7430    0.0000 O   0  0
   27.8620   -9.7430    0.0000 O   0  0
   30.1160   -7.2680    0.0000 O   0  0
   22.9710  -11.3930    0.0000 C   0  0
   22.2570  -10.9810    0.0000 C   0  0
   22.2570  -10.1560    0.0000 C   0  0
   21.5420   -9.7430    0.0000 C   0  0
   21.5420   -8.9180    0.0000 C   0  0
   20.8280   -8.5060    0.0000 C   0  0
   20.8280   -7.6810    0.0000 C   0  0
   21.5420   -7.2680    0.0000 C   0  0
   22.2570   -7.6810    0.0000 C   0  0
   22.9710   -7.2680    0.0000 C   0  0
   23.6860   -7.6810    0.0000 C   0  0
   24.4000   -7.2680    0.0000 C   0  0
   25.1150   -7.6810    0.0000 C   0  0
   25.8290   -7.2680    0.0000 C   0  0
   26.5440   -7.6810    0.0000 C   0  0
   27.2580   -7.2680    0.0000 C   0  0
   27.2580   -6.4430    0.0000 O   0  0
   36.5460   -3.5560    0.0000 C   0  0
   37.2610   -3.9680    0.0000 C   0  0
   37.2610   -4.7930    0.0000 C   0  0
   37.9750   -5.2060    0.0000 C   0  0
   37.9750   -6.0310    0.0000 C   0  0
   38.6900   -6.4430    0.0000 C   0  0
   38.6900   -7.2680    0.0000 C   0  0
   37.9750   -7.6810    0.0000 C   0  0
   37.2610   -7.2680    0.0000 C   0  0
   36.5460   -7.6810    0.0000 C   0  0
   35.8320   -7.2680    0.0000 C   0  0
   35.1170   -7.6810    0.0000 C   0  0
   34.4030   -7.2680    0.0000 C   0  0
   33.6880   -7.6810    0.0000 C   0  0
   32.9740   -7.2680    0.0000 C   0  0
   32.2590   -7.6810    0.0000 C   0  0
   31.5450   -7.2680    0.0000 C   0  0
   30.8300   -7.6810    0.0000 C   0  0
   30.8300   -8.5060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB09800

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16464

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   27.7020  -10.8100    0.0000 C   0  0  1  0  0  0
   26.9870  -10.3980    0.0000 C   0  0
   26.2730  -10.8100    0.0000 C   0  0
   26.2730  -11.6350    0.0000 C   0  0
   26.9870  -12.0480    0.0000 C   0  0  2  0  0  0
   27.7020  -11.6350    0.0000 C   0  0
   28.4160  -10.3980    0.0000 O   0  0
   26.9870   -9.5730    0.0000 O   0  0
   26.9870  -12.8730    0.0000 O   0  0
   25.5580  -12.0480    0.0000 O   0  0
   25.5580  -10.3980    0.0000 O   0  0
   28.4160  -12.0480    0.0000 O   0  0
   29.1300   -8.3350    0.0000 C   0  0
   29.1300   -7.5100    0.0000 C   0  0  1  0  0  0
   28.4160   -7.0980    0.0000 C   0  0
   28.4160   -8.7480    0.0000 O   0  0
   27.7020   -7.5100    0.0000 O   0  0
   28.4160   -9.5730    0.0000 P   0  0
   29.2410   -9.5730    0.0000 O   0  0
   27.5910   -9.5730    0.0000 O   0  0
   29.8450   -7.0980    0.0000 O   0  0
   22.7000  -11.2230    0.0000 C   0  0
   21.9860  -10.8100    0.0000 C   0  0
   21.9860   -9.9850    0.0000 C   0  0
   21.2710   -9.5730    0.0000 C   0  0
   21.2710   -8.7480    0.0000 C   0  0
   20.5570   -8.3350    0.0000 C   0  0
   20.5570   -7.5100    0.0000 C   0  0
   21.2710   -7.0980    0.0000 C   0  0
   21.9860   -7.5100    0.0000 C   0  0
   22.7000   -7.0980    0.0000 C   0  0
   23.4150   -7.5100    0.0000 C   0  0
   24.1290   -7.0980    0.0000 C   0  0
   24.8440   -7.5100    0.0000 C   0  0
   25.5580   -7.0980    0.0000 C   0  0
   26.2730   -7.5100    0.0000 C   0  0
   26.9870   -7.0980    0.0000 C   0  0
   26.9870   -6.2730    0.0000 O   0  0
   34.1320   -2.1480    0.0000 C   0  0
   34.8460   -2.5600    0.0000 C   0  0
   34.8460   -3.3850    0.0000 C   0  0
   35.5610   -3.7980    0.0000 C   0  0
   35.5610   -4.6230    0.0000 C   0  0
   36.2750   -5.0350    0.0000 C   0  0
   36.2750   -5.8600    0.0000 C   0  0
   36.9900   -6.2730    0.0000 C   0  0
   36.9900   -7.0980    0.0000 C   0  0
   36.2750   -7.5100    0.0000 C   0  0
   35.5610   -7.0980    0.0000 C   0  0
   34.8460   -7.5100    0.0000 C   0  0
   34.1320   -7.0980    0.0000 C   0  0
   33.4170   -7.5100    0.0000 C   0  0
   32.7030   -7.0980    0.0000 C   0  0
   31.9880   -7.5100    0.0000 C   0  0
   31.2740   -7.0980    0.0000 C   0  0
   30.5590   -7.5100    0.0000 C   0  0
   30.5590   -8.3350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB09801

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16465

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   17.7890   -3.3250    0.0000 C   0  0  1  0  0  0
   18.5030   -3.7380    0.0000 C   0  0
   19.2180   -3.3250    0.0000 C   0  0
   19.2180   -2.5000    0.0000 C   0  0
   18.5030   -2.0880    0.0000 C   0  0  2  0  0  0
   17.7890   -2.5000    0.0000 C   0  0
   17.0740   -3.7380    0.0000 O   0  0
   18.5030   -4.5630    0.0000 O   0  0
   18.5030   -1.2630    0.0000 O   0  0
   19.9320   -2.0880    0.0000 O   0  0
   19.9320   -3.7380    0.0000 O   0  0
   17.0740   -2.0880    0.0000 O   0  0
   16.3600   -5.8000    0.0000 C   0  0
   16.3600   -6.6250    0.0000 C   0  0  1  0  0  0
   15.6450   -7.0380    0.0000 C   0  0
   17.0740   -5.3880    0.0000 O   0  0
   14.9310   -6.6250    0.0000 O   0  0
   17.0740   -4.5630    0.0000 P   0  0
   16.2490   -4.5630    0.0000 O   0  0
   17.8990   -4.5630    0.0000 O   0  0
   17.0740   -7.0380    0.0000 O   0  0
   11.3580   -7.8630    0.0000 C   0  0
   10.6440   -8.2750    0.0000 C   0  0
   10.6440   -9.1000    0.0000 C   0  0
    9.9290   -9.5130    0.0000 C   0  0
    9.2150   -9.1000    0.0000 C   0  0
    9.2150   -8.2750    0.0000 C   0  0
    8.5000   -7.8630    0.0000 C   0  0
    8.5000   -7.0380    0.0000 C   0  0
    9.2150   -6.6250    0.0000 C   0  0
    9.9290   -7.0380    0.0000 C   0  0
   10.6440   -6.6250    0.0000 C   0  0
   11.3580   -7.0380    0.0000 C   0  0
   12.0730   -6.6250    0.0000 C   0  0
   12.7870   -7.0380    0.0000 C   0  0
   13.5020   -6.6250    0.0000 C   0  0
   14.2160   -7.0380    0.0000 C   0  0
   14.2160   -7.8630    0.0000 O   0  0
   28.5060   -7.0380    0.0000 C   0  0
   27.7910   -6.6250    0.0000 C   0  0
   27.0770   -7.0380    0.0000 C   0  0
   26.3620   -6.6250    0.0000 C   0  0
   25.6480   -7.0380    0.0000 C   0  0
   24.9330   -6.6250    0.0000 C   0  0
   24.2190   -7.0380    0.0000 C   0  0
   23.5040   -6.6250    0.0000 C   0  0
   22.7900   -7.0380    0.0000 C   0  0
   22.0750   -6.6250    0.0000 C   0  0
   21.3610   -7.0380    0.0000 C   0  0
   20.6460   -6.6250    0.0000 C   0  0
   19.9320   -7.0380    0.0000 C   0  0
   19.2180   -6.6250    0.0000 C   0  0
   18.5030   -7.0380    0.0000 C   0  0
   17.7890   -6.6250    0.0000 C   0  0
   17.7890   -5.8000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 54  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PI(16:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB09802

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16466

> <Molecular_Formula>
C41H75O13P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.494532

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   17.0090   -3.3350    0.0000 C   0  0  1  0  0  0
   17.7240   -3.7480    0.0000 C   0  0
   18.4380   -3.3350    0.0000 C   0  0
   18.4380   -2.5100    0.0000 C   0  0
   17.7240   -2.0980    0.0000 C   0  0  2  0  0  0
   17.0090   -2.5100    0.0000 C   0  0
   16.2950   -3.7480    0.0000 O   0  0
   17.7240   -4.5730    0.0000 O   0  0
   17.7240   -1.2730    0.0000 O   0  0
   19.1520   -2.0980    0.0000 O   0  0
   19.1520   -3.7480    0.0000 O   0  0
   16.2950   -2.0980    0.0000 O   0  0
   15.5800   -5.8100    0.0000 C   0  0
   15.5800   -6.6350    0.0000 C   0  0  1  0  0  0
   14.8660   -7.0480    0.0000 C   0  0
   16.2950   -5.3980    0.0000 O   0  0
   14.1510   -6.6350    0.0000 O   0  0
   16.2950   -4.5730    0.0000 P   0  0
   15.4700   -4.5730    0.0000 O   0  0
   17.1200   -4.5730    0.0000 O   0  0
   16.2950   -7.0480    0.0000 O   0  0
   10.5790   -7.8730    0.0000 C   0  0
    9.8640   -8.2850    0.0000 C   0  0
    9.8640   -9.1100    0.0000 C   0  0
    9.1500   -9.5230    0.0000 C   0  0
    8.4360   -9.1100    0.0000 C   0  0
    8.4360   -8.2850    0.0000 C   0  0
    7.7210   -7.8730    0.0000 C   0  0
    7.7210   -7.0480    0.0000 C   0  0
    8.4360   -6.6350    0.0000 C   0  0
    9.1500   -7.0480    0.0000 C   0  0
    9.8640   -6.6350    0.0000 C   0  0
   10.5790   -7.0480    0.0000 C   0  0
   11.2930   -6.6350    0.0000 C   0  0
   12.0080   -7.0480    0.0000 C   0  0
   12.7220   -6.6350    0.0000 C   0  0
   13.4370   -7.0480    0.0000 C   0  0
   13.4370   -7.8730    0.0000 O   0  0
   29.1550   -7.0480    0.0000 C   0  0
   28.4410   -6.6350    0.0000 C   0  0
   27.7260   -7.0480    0.0000 C   0  0
   27.0120   -6.6350    0.0000 C   0  0
   26.2970   -7.0480    0.0000 C   0  0
   25.5830   -6.6350    0.0000 C   0  0
   24.8680   -7.0480    0.0000 C   0  0
   24.1540   -6.6350    0.0000 C   0  0
   23.4390   -7.0480    0.0000 C   0  0
   22.7250   -6.6350    0.0000 C   0  0
   22.0100   -7.0480    0.0000 C   0  0
   21.2960   -6.6350    0.0000 C   0  0
   20.5820   -7.0480    0.0000 C   0  0
   19.8670   -6.6350    0.0000 C   0  0
   19.1520   -7.0480    0.0000 C   0  0
   18.4380   -6.6350    0.0000 C   0  0
   17.7240   -7.0480    0.0000 C   0  0
   17.0090   -6.6350    0.0000 C   0  0
   17.0090   -5.8100    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(16:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB09803

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16467

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.2350   -3.7660    0.0000 C   0  0  1  0  0  0
   16.9490   -4.1790    0.0000 C   0  0
   17.6640   -3.7660    0.0000 C   0  0
   17.6640   -2.9420    0.0000 C   0  0
   16.9490   -2.5290    0.0000 C   0  0  2  0  0  0
   16.2350   -2.9420    0.0000 C   0  0
   15.5200   -4.1790    0.0000 O   0  0
   16.9490   -5.0040    0.0000 O   0  0
   16.9490   -1.7040    0.0000 O   0  0
   18.3780   -2.5290    0.0000 O   0  0
   18.3780   -4.1790    0.0000 O   0  0
   15.5200   -2.5290    0.0000 O   0  0
   14.8060   -6.2420    0.0000 C   0  0
   14.8060   -7.0660    0.0000 C   0  0  1  0  0  0
   14.0910   -7.4790    0.0000 C   0  0
   15.5200   -5.8290    0.0000 O   0  0
   13.3770   -7.0660    0.0000 O   0  0
   15.5200   -5.0040    0.0000 P   0  0
   14.6950   -5.0040    0.0000 O   0  0
   16.3450   -5.0040    0.0000 O   0  0
   15.5200   -7.4790    0.0000 O   0  0
    9.8050   -8.3040    0.0000 C   0  0
    9.0900   -8.7160    0.0000 C   0  0
    9.0900   -9.5420    0.0000 C   0  0
    8.3760   -9.9540    0.0000 C   0  0
    7.6610   -9.5420    0.0000 C   0  0
    7.6610   -8.7160    0.0000 C   0  0
    6.9470   -8.3040    0.0000 C   0  0
    6.9470   -7.4790    0.0000 C   0  0
    7.6610   -7.0660    0.0000 C   0  0
    8.3760   -7.4790    0.0000 C   0  0
    9.0900   -7.0660    0.0000 C   0  0
    9.8050   -7.4790    0.0000 C   0  0
   10.5190   -7.0660    0.0000 C   0  0
   11.2340   -7.4790    0.0000 C   0  0
   11.9480   -7.0660    0.0000 C   0  0
   12.6620   -7.4790    0.0000 C   0  0
   12.6620   -8.3040    0.0000 O   0  0
   20.5220   -6.2420    0.0000 C   0  0
   21.2360   -5.8290    0.0000 C   0  0
   21.2360   -5.0040    0.0000 C   0  0
   21.9510   -4.5920    0.0000 C   0  0
   21.9510   -3.7660    0.0000 C   0  0
   22.6650   -3.3540    0.0000 C   0  0
   23.3800   -3.7660    0.0000 C   0  0
   23.3800   -4.5920    0.0000 C   0  0
   24.0940   -5.0040    0.0000 C   0  0
   24.0940   -5.8290    0.0000 C   0  0
   23.3800   -6.2420    0.0000 C   0  0
   23.3800   -7.0660    0.0000 C   0  0
   22.6650   -7.4790    0.0000 C   0  0
   21.9510   -7.0660    0.0000 C   0  0
   21.2360   -7.4790    0.0000 C   0  0
   20.5220   -7.0660    0.0000 C   0  0
   19.8070   -7.4790    0.0000 C   0  0
   19.0930   -7.0660    0.0000 C   0  0
   18.3780   -7.4790    0.0000 C   0  0
   17.6640   -7.0660    0.0000 C   0  0
   16.9490   -7.4790    0.0000 C   0  0
   16.2350   -7.0660    0.0000 C   0  0
   16.2350   -6.2420    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 37  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB09804

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16468

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   18.4270   -3.5170    0.0000 C   0  0  1  0  0  0
   19.1410   -3.9300    0.0000 C   0  0
   19.8560   -3.5170    0.0000 C   0  0
   19.8560   -2.6920    0.0000 C   0  0
   19.1410   -2.2800    0.0000 C   0  0  2  0  0  0
   18.4270   -2.6920    0.0000 C   0  0
   17.7120   -3.9300    0.0000 O   0  0
   19.1410   -4.7550    0.0000 O   0  0
   19.1410   -1.4550    0.0000 O   0  0
   20.5700   -2.2800    0.0000 O   0  0
   20.5700   -3.9300    0.0000 O   0  0
   17.7120   -2.2800    0.0000 O   0  0
   16.9980   -5.9920    0.0000 C   0  0
   16.9980   -6.8170    0.0000 C   0  0  1  0  0  0
   16.2840   -7.2300    0.0000 C   0  0
   17.7120   -5.5800    0.0000 O   0  0
   15.5690   -6.8170    0.0000 O   0  0
   17.7120   -4.7550    0.0000 P   0  0
   16.8880   -4.7550    0.0000 O   0  0
   18.5380   -4.7550    0.0000 O   0  0
   17.7120   -7.2300    0.0000 O   0  0
    2.7090   -6.8170    0.0000 C   0  0
    3.4230   -7.2300    0.0000 C   0  0
    4.1380   -6.8170    0.0000 C   0  0
    4.8520   -7.2300    0.0000 C   0  0
    5.5660   -6.8170    0.0000 C   0  0
    6.2810   -7.2300    0.0000 C   0  0
    6.9950   -6.8170    0.0000 C   0  0
    7.7100   -7.2300    0.0000 C   0  0
    8.4240   -6.8170    0.0000 C   0  0
    9.1390   -7.2300    0.0000 C   0  0
    9.8530   -6.8170    0.0000 C   0  0
   10.5680   -7.2300    0.0000 C   0  0
   11.2820   -6.8170    0.0000 C   0  0
   11.9970   -7.2300    0.0000 C   0  0
   12.7110   -6.8170    0.0000 C   0  0
   13.4260   -7.2300    0.0000 C   0  0
   14.1400   -6.8170    0.0000 C   0  0
   14.8550   -7.2300    0.0000 C   0  0
   14.8550   -8.0550    0.0000 O   0  0
   29.1440   -7.2300    0.0000 C   0  0
   28.4300   -6.8170    0.0000 C   0  0
   27.7150   -7.2300    0.0000 C   0  0
   27.0010   -6.8170    0.0000 C   0  0
   26.2860   -7.2300    0.0000 C   0  0
   25.5720   -6.8170    0.0000 C   0  0
   24.8570   -7.2300    0.0000 C   0  0
   24.1430   -6.8170    0.0000 C   0  0
   23.4280   -7.2300    0.0000 C   0  0
   22.7140   -6.8170    0.0000 C   0  0
   21.9990   -7.2300    0.0000 C   0  0
   21.2850   -6.8170    0.0000 C   0  0
   20.5700   -7.2300    0.0000 C   0  0
   19.8560   -6.8170    0.0000 C   0  0
   19.1410   -7.2300    0.0000 C   0  0
   18.4270   -6.8170    0.0000 C   0  0
   18.4270   -5.9920    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:0/16:0)

> <Source_Id>
HMDB09805

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16469

> <Molecular_Formula>
C43H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.557132

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   40.9200  -10.6930    0.0000 C   0  0  1  0  0  0
   40.2060  -10.2810    0.0000 C   0  0
   39.4920  -10.6930    0.0000 C   0  0
   39.4920  -11.5180    0.0000 C   0  0
   40.2060  -11.9310    0.0000 C   0  0  2  0  0  0
   40.9200  -11.5180    0.0000 C   0  0
   41.6350  -10.2810    0.0000 O   0  0
   40.2060   -9.4560    0.0000 O   0  0
   40.2060  -12.7560    0.0000 O   0  0
   38.7770  -11.9310    0.0000 O   0  0
   38.7770  -10.2810    0.0000 O   0  0
   41.6350  -11.9310    0.0000 O   0  0
   42.3490   -8.2180    0.0000 C   0  0
   42.3490   -7.3930    0.0000 C   0  0  1  0  0  0
   41.6350   -6.9810    0.0000 C   0  0
   41.6350   -8.6310    0.0000 O   0  0
   40.9200   -7.3930    0.0000 O   0  0
   41.6350   -9.4560    0.0000 P   0  0
   42.4600   -9.4560    0.0000 O   0  0
   40.8100   -9.4560    0.0000 O   0  0
   43.0640   -6.9810    0.0000 O   0  0
   28.0600   -7.3930    0.0000 C   0  0
   28.7740   -6.9810    0.0000 C   0  0
   29.4890   -7.3930    0.0000 C   0  0
   30.2030   -6.9810    0.0000 C   0  0
   30.9180   -7.3930    0.0000 C   0  0
   31.6320   -6.9810    0.0000 C   0  0
   32.3470   -7.3930    0.0000 C   0  0
   33.0610   -6.9810    0.0000 C   0  0
   33.7760   -7.3930    0.0000 C   0  0
   34.4900   -6.9810    0.0000 C   0  0
   35.2050   -7.3930    0.0000 C   0  0
   35.9190   -6.9810    0.0000 C   0  0
   36.6340   -7.3930    0.0000 C   0  0
   37.3480   -6.9810    0.0000 C   0  0
   38.0630   -7.3930    0.0000 C   0  0
   38.7770   -6.9810    0.0000 C   0  0
   39.4920   -7.3930    0.0000 C   0  0
   40.2060   -6.9810    0.0000 C   0  0
   40.2060   -6.1560    0.0000 O   0  0
   48.0650   -3.2680    0.0000 C   0  0
   48.7800   -3.6810    0.0000 C   0  0
   48.7800   -4.5060    0.0000 C   0  0
   49.4940   -4.9180    0.0000 C   0  0
   49.4940   -5.7430    0.0000 C   0  0
   50.2090   -6.1560    0.0000 C   0  0
   50.2090   -6.9810    0.0000 C   0  0
   49.4940   -7.3930    0.0000 C   0  0
   48.7800   -6.9810    0.0000 C   0  0
   48.0650   -7.3930    0.0000 C   0  0
   47.3510   -6.9810    0.0000 C   0  0
   46.6360   -7.3930    0.0000 C   0  0
   45.9220   -6.9810    0.0000 C   0  0
   45.2070   -7.3930    0.0000 C   0  0
   44.4930   -6.9810    0.0000 C   0  0
   43.7780   -7.3930    0.0000 C   0  0
   43.7780   -8.2180    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:0/16:1(9Z))

> <Source_Id>
HMDB09806

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16470

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   41.0190  -10.7360    0.0000 C   0  0  1  0  0  0
   40.3040  -10.3240    0.0000 C   0  0
   39.5900  -10.7360    0.0000 C   0  0
   39.5900  -11.5610    0.0000 C   0  0
   40.3040  -11.9740    0.0000 C   0  0  2  0  0  0
   41.0190  -11.5610    0.0000 C   0  0
   41.7340  -10.3240    0.0000 O   0  0
   40.3040   -9.4980    0.0000 O   0  0
   40.3040  -12.7980    0.0000 O   0  0
   38.8760  -11.9740    0.0000 O   0  0
   38.8760  -10.3240    0.0000 O   0  0
   41.7340  -11.9740    0.0000 O   0  0
   42.4480   -8.2610    0.0000 C   0  0
   42.4480   -7.4360    0.0000 C   0  0  1  0  0  0
   41.7340   -7.0240    0.0000 C   0  0
   41.7340   -8.6740    0.0000 O   0  0
   41.0190   -7.4360    0.0000 O   0  0
   41.7340   -9.4980    0.0000 P   0  0
   42.5580   -9.4980    0.0000 O   0  0
   40.9080   -9.4980    0.0000 O   0  0
   43.1620   -7.0240    0.0000 O   0  0
   28.1580   -7.4360    0.0000 C   0  0
   28.8730   -7.0240    0.0000 C   0  0
   29.5880   -7.4360    0.0000 C   0  0
   30.3020   -7.0240    0.0000 C   0  0
   31.0160   -7.4360    0.0000 C   0  0
   31.7310   -7.0240    0.0000 C   0  0
   32.4450   -7.4360    0.0000 C   0  0
   33.1600   -7.0240    0.0000 C   0  0
   33.8740   -7.4360    0.0000 C   0  0
   34.5890   -7.0240    0.0000 C   0  0
   35.3030   -7.4360    0.0000 C   0  0
   36.0180   -7.0240    0.0000 C   0  0
   36.7320   -7.4360    0.0000 C   0  0
   37.4470   -7.0240    0.0000 C   0  0
   38.1610   -7.4360    0.0000 C   0  0
   38.8760   -7.0240    0.0000 C   0  0
   39.5900   -7.4360    0.0000 C   0  0
   40.3040   -7.0240    0.0000 C   0  0
   40.3040   -6.1980    0.0000 O   0  0
   48.8780   -4.5480    0.0000 C   0  0
   49.5930   -4.9610    0.0000 C   0  0
   50.3070   -4.5480    0.0000 C   0  0
   51.0220   -4.9610    0.0000 C   0  0
   51.0220   -5.7860    0.0000 C   0  0
   50.3070   -6.1980    0.0000 C   0  0
   50.3070   -7.0240    0.0000 C   0  0
   49.5930   -7.4360    0.0000 C   0  0
   48.8780   -7.0240    0.0000 C   0  0
   48.1640   -7.4360    0.0000 C   0  0
   47.4490   -7.0240    0.0000 C   0  0
   46.7350   -7.4360    0.0000 C   0  0
   46.0200   -7.0240    0.0000 C   0  0
   45.3060   -7.4360    0.0000 C   0  0
   44.5910   -7.0240    0.0000 C   0  0
   43.8770   -7.4360    0.0000 C   0  0
   43.8770   -8.2610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:0/16:2(9Z,12Z))

> <Source_Id>
HMDB09807

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16471

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.6520   -3.5210    0.0000 C   0  0  1  0  0  0
   18.3670   -3.9330    0.0000 C   0  0
   19.0810   -3.5210    0.0000 C   0  0
   19.0810   -2.6960    0.0000 C   0  0
   18.3670   -2.2830    0.0000 C   0  0  2  0  0  0
   17.6520   -2.6960    0.0000 C   0  0
   16.9380   -3.9330    0.0000 O   0  0
   18.3670   -4.7580    0.0000 O   0  0
   18.3670   -1.4580    0.0000 O   0  0
   19.7960   -2.2830    0.0000 O   0  0
   19.7960   -3.9330    0.0000 O   0  0
   16.9380   -2.2830    0.0000 O   0  0
   16.2230   -5.9960    0.0000 C   0  0
   16.2230   -6.8210    0.0000 C   0  0  1  0  0  0
   15.5090   -7.2330    0.0000 C   0  0
   16.9380   -5.5830    0.0000 O   0  0
   14.7940   -6.8210    0.0000 O   0  0
   16.9380   -4.7580    0.0000 P   0  0
   16.1130   -4.7580    0.0000 O   0  0
   17.7630   -4.7580    0.0000 O   0  0
   16.9380   -7.2330    0.0000 O   0  0
    1.9340   -6.8210    0.0000 C   0  0
    2.6480   -7.2330    0.0000 C   0  0
    3.3630   -6.8210    0.0000 C   0  0
    4.0770   -7.2330    0.0000 C   0  0
    4.7920   -6.8210    0.0000 C   0  0
    5.5060   -7.2330    0.0000 C   0  0
    6.2210   -6.8210    0.0000 C   0  0
    6.9350   -7.2330    0.0000 C   0  0
    7.6500   -6.8210    0.0000 C   0  0
    8.3640   -7.2330    0.0000 C   0  0
    9.0780   -6.8210    0.0000 C   0  0
    9.7930   -7.2330    0.0000 C   0  0
   10.5080   -6.8210    0.0000 C   0  0
   11.2220   -7.2330    0.0000 C   0  0
   11.9360   -6.8210    0.0000 C   0  0
   12.6510   -7.2330    0.0000 C   0  0
   13.3650   -6.8210    0.0000 C   0  0
   14.0800   -7.2330    0.0000 C   0  0
   14.0800   -8.0580    0.0000 O   0  0
   29.7980   -7.2330    0.0000 C   0  0
   29.0840   -6.8210    0.0000 C   0  0
   28.3690   -7.2330    0.0000 C   0  0
   27.6550   -6.8210    0.0000 C   0  0
   26.9400   -7.2330    0.0000 C   0  0
   26.2260   -6.8210    0.0000 C   0  0
   25.5110   -7.2330    0.0000 C   0  0
   24.7970   -6.8210    0.0000 C   0  0
   24.0820   -7.2330    0.0000 C   0  0
   23.3680   -6.8210    0.0000 C   0  0
   22.6540   -7.2330    0.0000 C   0  0
   21.9390   -6.8210    0.0000 C   0  0
   21.2240   -7.2330    0.0000 C   0  0
   20.5100   -6.8210    0.0000 C   0  0
   19.7960   -7.2330    0.0000 C   0  0
   19.0810   -6.8210    0.0000 C   0  0
   18.3670   -7.2330    0.0000 C   0  0
   17.6520   -6.8210    0.0000 C   0  0
   17.6520   -5.9960    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:0/18:0)
LMGP06010008

> <Source_Id>
HMDB09808
LMGP06010008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PI(18:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
16472

> <Molecular_Formula>
C45H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.588432

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   40.9200  -10.6640    0.0000 C   0  0  1  0  0  0
   40.2060  -10.2510    0.0000 C   0  0
   39.4910  -10.6640    0.0000 C   0  0
   39.4910  -11.4890    0.0000 C   0  0
   40.2060  -11.9010    0.0000 C   0  0  2  0  0  0
   40.9200  -11.4890    0.0000 C   0  0
   41.6350  -10.2510    0.0000 O   0  0
   40.2060   -9.4260    0.0000 O   0  0
   40.2060  -12.7260    0.0000 O   0  0
   38.7770  -11.9010    0.0000 O   0  0
   38.7770  -10.2510    0.0000 O   0  0
   41.6350  -11.9010    0.0000 O   0  0
   42.3490   -8.1890    0.0000 C   0  0
   42.3490   -7.3640    0.0000 C   0  0  1  0  0  0
   41.6350   -6.9510    0.0000 C   0  0
   41.6350   -8.6010    0.0000 O   0  0
   40.9200   -7.3640    0.0000 O   0  0
   41.6350   -9.4260    0.0000 P   0  0
   42.4600   -9.4260    0.0000 O   0  0
   40.8100   -9.4260    0.0000 O   0  0
   43.0640   -6.9510    0.0000 O   0  0
   28.0600   -7.3640    0.0000 C   0  0
   28.7740   -6.9510    0.0000 C   0  0
   29.4890   -7.3640    0.0000 C   0  0
   30.2030   -6.9510    0.0000 C   0  0
   30.9180   -7.3640    0.0000 C   0  0
   31.6320   -6.9510    0.0000 C   0  0
   32.3460   -7.3640    0.0000 C   0  0
   33.0610   -6.9510    0.0000 C   0  0
   33.7750   -7.3640    0.0000 C   0  0
   34.4900   -6.9510    0.0000 C   0  0
   35.2040   -7.3640    0.0000 C   0  0
   35.9190   -6.9510    0.0000 C   0  0
   36.6330   -7.3640    0.0000 C   0  0
   37.3480   -6.9510    0.0000 C   0  0
   38.0620   -7.3640    0.0000 C   0  0
   38.7770   -6.9510    0.0000 C   0  0
   39.4910   -7.3640    0.0000 C   0  0
   40.2060   -6.9510    0.0000 C   0  0
   40.2060   -6.1260    0.0000 O   0  0
   47.3500   -4.4760    0.0000 C   0  0
   48.0650   -4.8890    0.0000 C   0  0
   48.7790   -4.4760    0.0000 C   0  0
   49.4940   -4.8890    0.0000 C   0  0
   50.2080   -4.4760    0.0000 C   0  0
   50.9230   -4.8890    0.0000 C   0  0
   50.9230   -5.7140    0.0000 C   0  0
   50.2080   -6.1260    0.0000 C   0  0
   50.2080   -6.9510    0.0000 C   0  0
   49.4940   -7.3640    0.0000 C   0  0
   48.7790   -6.9510    0.0000 C   0  0
   48.0650   -7.3640    0.0000 C   0  0
   47.3500   -6.9510    0.0000 C   0  0
   46.6360   -7.3640    0.0000 C   0  0
   45.9210   -6.9510    0.0000 C   0  0
   45.2070   -7.3640    0.0000 C   0  0
   44.4920   -6.9510    0.0000 C   0  0
   43.7780   -7.3640    0.0000 C   0  0
   43.7780   -8.1890    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09809

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16473

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   18.5930   -3.9470    0.0000 C   0  0  1  0  0  0
   19.3070   -4.3600    0.0000 C   0  0
   20.0220   -3.9470    0.0000 C   0  0
   20.0220   -3.1220    0.0000 C   0  0
   19.3070   -2.7100    0.0000 C   0  0  2  0  0  0
   18.5930   -3.1220    0.0000 C   0  0
   17.8780   -4.3600    0.0000 O   0  0
   19.3070   -5.1840    0.0000 O   0  0
   19.3070   -1.8840    0.0000 O   0  0
   20.7360   -2.7100    0.0000 O   0  0
   20.7360   -4.3600    0.0000 O   0  0
   17.8780   -2.7100    0.0000 O   0  0
   17.1640   -6.4220    0.0000 C   0  0
   17.1640   -7.2470    0.0000 C   0  0  1  0  0  0
   16.4500   -7.6600    0.0000 C   0  0
   17.8780   -6.0100    0.0000 O   0  0
   15.7350   -7.2470    0.0000 O   0  0
   17.8780   -5.1840    0.0000 P   0  0
   17.0530   -5.1840    0.0000 O   0  0
   18.7030   -5.1840    0.0000 O   0  0
   17.8780   -7.6600    0.0000 O   0  0
    2.8740   -7.2470    0.0000 C   0  0
    3.5890   -7.6600    0.0000 C   0  0
    4.3040   -7.2470    0.0000 C   0  0
    5.0180   -7.6600    0.0000 C   0  0
    5.7320   -7.2470    0.0000 C   0  0
    6.4470   -7.6600    0.0000 C   0  0
    7.1610   -7.2470    0.0000 C   0  0
    7.8760   -7.6600    0.0000 C   0  0
    8.5900   -7.2470    0.0000 C   0  0
    9.3050   -7.6600    0.0000 C   0  0
   10.0190   -7.2470    0.0000 C   0  0
   10.7340   -7.6600    0.0000 C   0  0
   11.4480   -7.2470    0.0000 C   0  0
   12.1630   -7.6600    0.0000 C   0  0
   12.8770   -7.2470    0.0000 C   0  0
   13.5920   -7.6600    0.0000 C   0  0
   14.3060   -7.2470    0.0000 C   0  0
   15.0200   -7.6600    0.0000 C   0  0
   15.0200   -8.4840    0.0000 O   0  0
   20.0220   -6.4220    0.0000 C   0  0
   20.7360   -6.0100    0.0000 C   0  0
   20.7360   -5.1840    0.0000 C   0  0
   21.4510   -4.7720    0.0000 C   0  0
   21.4510   -3.9470    0.0000 C   0  0
   22.1650   -3.5340    0.0000 C   0  0
   22.8800   -3.9470    0.0000 C   0  0
   22.8800   -4.7720    0.0000 C   0  0
   23.5940   -5.1840    0.0000 C   0  0
   23.5940   -6.0100    0.0000 C   0  0
   22.8800   -6.4220    0.0000 C   0  0
   22.8800   -7.2470    0.0000 C   0  0
   22.1650   -7.6600    0.0000 C   0  0
   21.4510   -7.2470    0.0000 C   0  0
   20.7360   -7.6600    0.0000 C   0  0
   20.0220   -7.2470    0.0000 C   0  0
   19.3070   -7.6600    0.0000 C   0  0
   18.5930   -7.2470    0.0000 C   0  0
   18.5930   -6.4220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09810

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16474

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   40.9680  -10.5880    0.0000 C   0  0  1  0  0  0
   40.2530  -10.1760    0.0000 C   0  0
   39.5390  -10.5880    0.0000 C   0  0
   39.5390  -11.4130    0.0000 C   0  0
   40.2530  -11.8260    0.0000 C   0  0  2  0  0  0
   40.9680  -11.4130    0.0000 C   0  0
   41.6820  -10.1760    0.0000 O   0  0
   40.2530   -9.3510    0.0000 O   0  0
   40.2530  -12.6510    0.0000 O   0  0
   38.8240  -11.8260    0.0000 O   0  0
   38.8240  -10.1760    0.0000 O   0  0
   41.6820  -11.8260    0.0000 O   0  0
   42.3970   -8.1130    0.0000 C   0  0
   42.3970   -7.2880    0.0000 C   0  0  1  0  0  0
   41.6820   -6.8760    0.0000 C   0  0
   41.6820   -8.5260    0.0000 O   0  0
   40.9680   -7.2880    0.0000 O   0  0
   41.6820   -9.3510    0.0000 P   0  0
   42.5070   -9.3510    0.0000 O   0  0
   40.8570   -9.3510    0.0000 O   0  0
   43.1110   -6.8760    0.0000 O   0  0
   28.1070   -7.2880    0.0000 C   0  0
   28.8220   -6.8760    0.0000 C   0  0
   29.5360   -7.2880    0.0000 C   0  0
   30.2510   -6.8760    0.0000 C   0  0
   30.9650   -7.2880    0.0000 C   0  0
   31.6800   -6.8760    0.0000 C   0  0
   32.3940   -7.2880    0.0000 C   0  0
   33.1090   -6.8760    0.0000 C   0  0
   33.8230   -7.2880    0.0000 C   0  0
   34.5380   -6.8760    0.0000 C   0  0
   35.2520   -7.2880    0.0000 C   0  0
   35.9660   -6.8760    0.0000 C   0  0
   36.6810   -7.2880    0.0000 C   0  0
   37.3950   -6.8760    0.0000 C   0  0
   38.1100   -7.2880    0.0000 C   0  0
   38.8240   -6.8760    0.0000 C   0  0
   39.5390   -7.2880    0.0000 C   0  0
   40.2530   -6.8760    0.0000 C   0  0
   40.2530   -6.0510    0.0000 O   0  0
   48.1120   -3.1630    0.0000 C   0  0
   48.8270   -3.5760    0.0000 C   0  0
   49.5410   -3.1630    0.0000 C   0  0
   50.2560   -3.5760    0.0000 C   0  0
   50.2560   -4.4010    0.0000 C   0  0
   50.9700   -4.8130    0.0000 C   0  0
   50.9700   -5.6380    0.0000 C   0  0
   50.2560   -6.0510    0.0000 C   0  0
   50.2560   -6.8760    0.0000 C   0  0
   49.5410   -7.2880    0.0000 C   0  0
   48.8270   -6.8760    0.0000 C   0  0
   48.1120   -7.2880    0.0000 C   0  0
   47.3980   -6.8760    0.0000 C   0  0
   46.6840   -7.2880    0.0000 C   0  0
   45.9690   -6.8760    0.0000 C   0  0
   45.2550   -7.2880    0.0000 C   0  0
   44.5400   -6.8760    0.0000 C   0  0
   43.8260   -7.2880    0.0000 C   0  0
   43.8260   -8.1130    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09811

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16475

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   41.0810  -10.6760    0.0000 C   0  0  1  0  0  0
   40.3670  -10.2640    0.0000 C   0  0
   39.6520  -10.6760    0.0000 C   0  0
   39.6520  -11.5010    0.0000 C   0  0
   40.3670  -11.9140    0.0000 C   0  0  2  0  0  0
   41.0810  -11.5010    0.0000 C   0  0
   41.7960  -10.2640    0.0000 O   0  0
   40.3670   -9.4390    0.0000 O   0  0
   40.3670  -12.7390    0.0000 O   0  0
   38.9380  -11.9140    0.0000 O   0  0
   38.9380  -10.2640    0.0000 O   0  0
   41.7960  -11.9140    0.0000 O   0  0
   42.5100   -8.2010    0.0000 C   0  0
   42.5100   -7.3760    0.0000 C   0  0  1  0  0  0
   41.7960   -6.9640    0.0000 C   0  0
   41.7960   -8.6140    0.0000 O   0  0
   41.0810   -7.3760    0.0000 O   0  0
   41.7960   -9.4390    0.0000 P   0  0
   42.6210   -9.4390    0.0000 O   0  0
   40.9710   -9.4390    0.0000 O   0  0
   43.2240   -6.9640    0.0000 O   0  0
   28.2210   -7.3760    0.0000 C   0  0
   28.9350   -6.9640    0.0000 C   0  0
   29.6500   -7.3760    0.0000 C   0  0
   30.3640   -6.9640    0.0000 C   0  0
   31.0780   -7.3760    0.0000 C   0  0
   31.7930   -6.9640    0.0000 C   0  0
   32.5080   -7.3760    0.0000 C   0  0
   33.2220   -6.9640    0.0000 C   0  0
   33.9360   -7.3760    0.0000 C   0  0
   34.6510   -6.9640    0.0000 C   0  0
   35.3650   -7.3760    0.0000 C   0  0
   36.0800   -6.9640    0.0000 C   0  0
   36.7940   -7.3760    0.0000 C   0  0
   37.5090   -6.9640    0.0000 C   0  0
   38.2230   -7.3760    0.0000 C   0  0
   38.9380   -6.9640    0.0000 C   0  0
   39.6520   -7.3760    0.0000 C   0  0
   40.3670   -6.9640    0.0000 C   0  0
   40.3670   -6.1390    0.0000 O   0  0
   48.9400   -4.4890    0.0000 C   0  0
   49.6550   -4.9010    0.0000 C   0  0
   50.3690   -4.4890    0.0000 C   0  0
   51.0840   -4.9010    0.0000 C   0  0
   51.7980   -4.4890    0.0000 C   0  0
   52.5130   -4.9010    0.0000 C   0  0
   52.5130   -5.7260    0.0000 C   0  0
   51.7980   -6.1390    0.0000 C   0  0
   51.7980   -6.9640    0.0000 C   0  0
   51.0840   -7.3760    0.0000 C   0  0
   50.3690   -6.9640    0.0000 C   0  0
   49.6550   -7.3760    0.0000 C   0  0
   48.9400   -6.9640    0.0000 C   0  0
   48.2260   -7.3760    0.0000 C   0  0
   47.5110   -6.9640    0.0000 C   0  0
   46.7970   -7.3760    0.0000 C   0  0
   46.0820   -6.9640    0.0000 C   0  0
   45.3680   -7.3760    0.0000 C   0  0
   44.6540   -6.9640    0.0000 C   0  0
   43.9390   -7.3760    0.0000 C   0  0
   43.9390   -8.2010    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:0/20:2(11Z,14Z))

> <Source_Id>
HMDB09812

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16476

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   40.0210  -10.0040    0.0000 C   0  0  1  0  0  0
   39.3060   -9.5920    0.0000 C   0  0
   38.5920  -10.0040    0.0000 C   0  0
   38.5920  -10.8290    0.0000 C   0  0
   39.3060  -11.2420    0.0000 C   0  0  2  0  0  0
   40.0210  -10.8290    0.0000 C   0  0
   40.7350   -9.5920    0.0000 O   0  0
   39.3060   -8.7670    0.0000 O   0  0
   39.3060  -12.0670    0.0000 O   0  0
   37.8780  -11.2420    0.0000 O   0  0
   37.8780   -9.5920    0.0000 O   0  0
   40.7350  -11.2420    0.0000 O   0  0
   41.4500   -7.5290    0.0000 C   0  0
   41.4500   -6.7040    0.0000 C   0  0  1  0  0  0
   40.7350   -6.2920    0.0000 C   0  0
   40.7350   -7.9420    0.0000 O   0  0
   40.0210   -6.7040    0.0000 O   0  0
   40.7350   -8.7670    0.0000 P   0  0
   41.5600   -8.7670    0.0000 O   0  0
   39.9100   -8.7670    0.0000 O   0  0
   42.1640   -6.2920    0.0000 O   0  0
   27.1600   -6.7040    0.0000 C   0  0
   27.8750   -6.2920    0.0000 C   0  0
   28.5890   -6.7040    0.0000 C   0  0
   29.3040   -6.2920    0.0000 C   0  0
   30.0180   -6.7040    0.0000 C   0  0
   30.7330   -6.2920    0.0000 C   0  0
   31.4470   -6.7040    0.0000 C   0  0
   32.1620   -6.2920    0.0000 C   0  0
   32.8760   -6.7040    0.0000 C   0  0
   33.5910   -6.2920    0.0000 C   0  0
   34.3050   -6.7040    0.0000 C   0  0
   35.0200   -6.2920    0.0000 C   0  0
   35.7340   -6.7040    0.0000 C   0  0
   36.4490   -6.2920    0.0000 C   0  0
   37.1630   -6.7040    0.0000 C   0  0
   37.8780   -6.2920    0.0000 C   0  0
   38.5920   -6.7040    0.0000 C   0  0
   39.3060   -6.2920    0.0000 C   0  0
   39.3060   -5.4670    0.0000 O   0  0
   42.1640    1.1330    0.0000 C   0  0
   42.8790    0.7210    0.0000 C   0  0
   42.8790   -0.1040    0.0000 C   0  0
   43.5930   -0.5170    0.0000 C   0  0
   43.5930   -1.3420    0.0000 C   0  0
   44.3080   -1.7540    0.0000 C   0  0
   44.3080   -2.5790    0.0000 C   0  0
   45.0220   -2.9920    0.0000 C   0  0
   45.7370   -2.5790    0.0000 C   0  0
   46.4510   -2.9920    0.0000 C   0  0
   46.4510   -3.8170    0.0000 C   0  0
   47.1660   -4.2290    0.0000 C   0  0
   47.1660   -5.0540    0.0000 C   0  0
   46.4510   -5.4670    0.0000 C   0  0
   46.4510   -6.2920    0.0000 C   0  0
   45.7370   -6.7040    0.0000 C   0  0
   45.0220   -6.2920    0.0000 C   0  0
   44.3080   -6.7040    0.0000 C   0  0
   43.5930   -6.2920    0.0000 C   0  0
   42.8790   -6.7040    0.0000 C   0  0
   42.8790   -7.5290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09813

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16477

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.7460   -3.9370    0.0000 C   0  0  1  0  0  0
   18.4600   -4.3490    0.0000 C   0  0
   19.1740   -3.9370    0.0000 C   0  0
   19.1740   -3.1120    0.0000 C   0  0
   18.4600   -2.6990    0.0000 C   0  0  2  0  0  0
   17.7460   -3.1120    0.0000 C   0  0
   17.0310   -4.3490    0.0000 O   0  0
   18.4600   -5.1740    0.0000 O   0  0
   18.4600   -1.8740    0.0000 O   0  0
   19.8890   -2.6990    0.0000 O   0  0
   19.8890   -4.3490    0.0000 O   0  0
   17.0310   -2.6990    0.0000 O   0  0
   16.3170   -6.4120    0.0000 C   0  0
   16.3170   -7.2370    0.0000 C   0  0  1  0  0  0
   15.6020   -7.6490    0.0000 C   0  0
   17.0310   -5.9990    0.0000 O   0  0
   14.8880   -7.2370    0.0000 O   0  0
   17.0310   -5.1740    0.0000 P   0  0
   16.2060   -5.1740    0.0000 O   0  0
   17.8560   -5.1740    0.0000 O   0  0
   17.0310   -7.6490    0.0000 O   0  0
    2.0270   -7.2370    0.0000 C   0  0
    2.7420   -7.6490    0.0000 C   0  0
    3.4560   -7.2370    0.0000 C   0  0
    4.1710   -7.6490    0.0000 C   0  0
    4.8850   -7.2370    0.0000 C   0  0
    5.6000   -7.6490    0.0000 C   0  0
    6.3140   -7.2370    0.0000 C   0  0
    7.0280   -7.6490    0.0000 C   0  0
    7.7430   -7.2370    0.0000 C   0  0
    8.4570   -7.6490    0.0000 C   0  0
    9.1720   -7.2370    0.0000 C   0  0
    9.8860   -7.6490    0.0000 C   0  0
   10.6010   -7.2370    0.0000 C   0  0
   11.3150   -7.6490    0.0000 C   0  0
   12.0300   -7.2370    0.0000 C   0  0
   12.7440   -7.6490    0.0000 C   0  0
   13.4590   -7.2370    0.0000 C   0  0
   14.1730   -7.6490    0.0000 C   0  0
   14.1730   -8.4740    0.0000 O   0  0
   20.6040   -6.4120    0.0000 C   0  0
   21.3180   -5.9990    0.0000 C   0  0
   21.3180   -5.1740    0.0000 C   0  0
   22.0320   -4.7620    0.0000 C   0  0
   22.0320   -3.9370    0.0000 C   0  0
   22.7470   -3.5240    0.0000 C   0  0
   23.4610   -3.9370    0.0000 C   0  0
   23.4610   -4.7620    0.0000 C   0  0
   24.1760   -5.1740    0.0000 C   0  0
   24.1760   -5.9990    0.0000 C   0  0
   23.4610   -6.4120    0.0000 C   0  0
   23.4610   -7.2370    0.0000 C   0  0
   22.7470   -7.6490    0.0000 C   0  0
   22.0320   -7.2370    0.0000 C   0  0
   21.3180   -7.6490    0.0000 C   0  0
   20.6040   -7.2370    0.0000 C   0  0
   19.8890   -7.6490    0.0000 C   0  0
   19.1740   -7.2370    0.0000 C   0  0
   18.4600   -7.6490    0.0000 C   0  0
   17.7460   -7.2370    0.0000 C   0  0
   17.7460   -6.4120    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09814

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16478

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   40.1360  -10.4040    0.0000 C   0  0  1  0  0  0
   39.4220   -9.9910    0.0000 C   0  0
   38.7070  -10.4040    0.0000 C   0  0
   38.7070  -11.2290    0.0000 C   0  0
   39.4220  -11.6410    0.0000 C   0  0  2  0  0  0
   40.1360  -11.2290    0.0000 C   0  0
   40.8510   -9.9910    0.0000 O   0  0
   39.4220   -9.1660    0.0000 O   0  0
   39.4220  -12.4660    0.0000 O   0  0
   37.9930  -11.6410    0.0000 O   0  0
   37.9930   -9.9910    0.0000 O   0  0
   40.8510  -11.6410    0.0000 O   0  0
   41.5650   -7.9290    0.0000 C   0  0
   41.5650   -7.1040    0.0000 C   0  0  1  0  0  0
   40.8510   -6.6910    0.0000 C   0  0
   40.8510   -8.3410    0.0000 O   0  0
   40.1360   -7.1040    0.0000 O   0  0
   40.8510   -9.1660    0.0000 P   0  0
   41.6760   -9.1660    0.0000 O   0  0
   40.0260   -9.1660    0.0000 O   0  0
   42.2800   -6.6910    0.0000 O   0  0
   27.2760   -7.1040    0.0000 C   0  0
   27.9900   -6.6910    0.0000 C   0  0
   28.7050   -7.1040    0.0000 C   0  0
   29.4190   -6.6910    0.0000 C   0  0
   30.1340   -7.1040    0.0000 C   0  0
   30.8480   -6.6910    0.0000 C   0  0
   31.5620   -7.1040    0.0000 C   0  0
   32.2770   -6.6910    0.0000 C   0  0
   32.9920   -7.1040    0.0000 C   0  0
   33.7060   -6.6910    0.0000 C   0  0
   34.4200   -7.1040    0.0000 C   0  0
   35.1350   -6.6910    0.0000 C   0  0
   35.8490   -7.1040    0.0000 C   0  0
   36.5640   -6.6910    0.0000 C   0  0
   37.2780   -7.1040    0.0000 C   0  0
   37.9930   -6.6910    0.0000 C   0  0
   38.7070   -7.1040    0.0000 C   0  0
   39.4220   -6.6910    0.0000 C   0  0
   39.4220   -5.8660    0.0000 O   0  0
   45.8520   -5.4540    0.0000 C   0  0
   45.1380   -5.8660    0.0000 C   0  0
   44.4230   -5.4540    0.0000 C   0  0
   44.4230   -4.6290    0.0000 C   0  0
   43.7080   -4.2160    0.0000 C   0  0
   43.7080   -3.3910    0.0000 C   0  0
   44.4230   -2.9790    0.0000 C   0  0
   45.1380   -3.3910    0.0000 C   0  0
   45.8520   -2.9790    0.0000 C   0  0
   46.5660   -3.3910    0.0000 C   0  0
   46.5660   -4.2160    0.0000 C   0  0
   47.2810   -4.6290    0.0000 C   0  0
   47.2810   -5.4540    0.0000 C   0  0
   46.5660   -5.8660    0.0000 C   0  0
   46.5660   -6.6910    0.0000 C   0  0
   45.8520   -7.1040    0.0000 C   0  0
   45.1380   -6.6910    0.0000 C   0  0
   44.4230   -7.1040    0.0000 C   0  0
   43.7080   -6.6910    0.0000 C   0  0
   42.9940   -7.1040    0.0000 C   0  0
   42.9940   -7.9290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:0/20:4(5Z,8Z,11Z,14Z))
LMGP06010010

> <Source_Id>
HMDB09815
LMGP06010010

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PI(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16479

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.7920   -4.0100    0.0000 C   0  0  1  0  0  0
   18.5060   -4.4220    0.0000 C   0  0
   19.2210   -4.0100    0.0000 C   0  0
   19.2210   -3.1850    0.0000 C   0  0
   18.5060   -2.7720    0.0000 C   0  0  2  0  0  0
   17.7920   -3.1850    0.0000 C   0  0
   17.0770   -4.4220    0.0000 O   0  0
   18.5060   -5.2470    0.0000 O   0  0
   18.5060   -1.9470    0.0000 O   0  0
   19.9350   -2.7720    0.0000 O   0  0
   19.9350   -4.4220    0.0000 O   0  0
   17.0770   -2.7720    0.0000 O   0  0
   16.3630   -6.4850    0.0000 C   0  0
   16.3630   -7.3100    0.0000 C   0  0  1  0  0  0
   15.6480   -7.7220    0.0000 C   0  0
   17.0770   -6.0720    0.0000 O   0  0
   14.9340   -7.3100    0.0000 O   0  0
   17.0770   -5.2470    0.0000 P   0  0
   16.2520   -5.2470    0.0000 O   0  0
   17.9020   -5.2470    0.0000 O   0  0
   17.0770   -7.7220    0.0000 O   0  0
    2.0730   -7.3100    0.0000 C   0  0
    2.7880   -7.7220    0.0000 C   0  0
    3.5020   -7.3100    0.0000 C   0  0
    4.2170   -7.7220    0.0000 C   0  0
    4.9310   -7.3100    0.0000 C   0  0
    5.6460   -7.7220    0.0000 C   0  0
    6.3600   -7.3100    0.0000 C   0  0
    7.0750   -7.7220    0.0000 C   0  0
    7.7890   -7.3100    0.0000 C   0  0
    8.5040   -7.7220    0.0000 C   0  0
    9.2180   -7.3100    0.0000 C   0  0
    9.9320   -7.7220    0.0000 C   0  0
   10.6470   -7.3100    0.0000 C   0  0
   11.3610   -7.7220    0.0000 C   0  0
   12.0760   -7.3100    0.0000 C   0  0
   12.7900   -7.7220    0.0000 C   0  0
   13.5050   -7.3100    0.0000 C   0  0
   14.2190   -7.7220    0.0000 C   0  0
   14.2190   -8.5470    0.0000 O   0  0
   19.9350   -5.2470    0.0000 C   0  0
   20.6500   -4.8350    0.0000 C   0  0
   20.6500   -4.0100    0.0000 C   0  0
   21.3640   -3.5970    0.0000 C   0  0
   22.0780   -4.0100    0.0000 C   0  0
   22.7930   -3.5970    0.0000 C   0  0
   23.5070   -4.0100    0.0000 C   0  0
   23.5070   -4.8350    0.0000 C   0  0
   24.2220   -5.2470    0.0000 C   0  0
   24.2220   -6.0720    0.0000 C   0  0
   23.5070   -6.4850    0.0000 C   0  0
   23.5070   -7.3100    0.0000 C   0  0
   22.7930   -7.7220    0.0000 C   0  0
   22.0780   -7.3100    0.0000 C   0  0
   21.3640   -7.7220    0.0000 C   0  0
   20.6500   -7.3100    0.0000 C   0  0
   19.9350   -7.7220    0.0000 C   0  0
   19.2210   -7.3100    0.0000 C   0  0
   18.5060   -7.7220    0.0000 C   0  0
   17.7920   -7.3100    0.0000 C   0  0
   17.7920   -6.4850    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09816

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16480

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.9070   -3.9980    0.0000 C   0  0  1  0  0  0
   17.6210   -4.4100    0.0000 C   0  0
   18.3360   -3.9980    0.0000 C   0  0
   18.3360   -3.1730    0.0000 C   0  0
   17.6210   -2.7600    0.0000 C   0  0  2  0  0  0
   16.9070   -3.1730    0.0000 C   0  0
   16.1920   -4.4100    0.0000 O   0  0
   17.6210   -5.2350    0.0000 O   0  0
   17.6210   -1.9350    0.0000 O   0  0
   19.0500   -2.7600    0.0000 O   0  0
   19.0500   -4.4100    0.0000 O   0  0
   16.1920   -2.7600    0.0000 O   0  0
   15.4780   -6.4730    0.0000 C   0  0
   15.4780   -7.2980    0.0000 C   0  0  1  0  0  0
   14.7630   -7.7100    0.0000 C   0  0
   16.1920   -6.0600    0.0000 O   0  0
   14.0490   -7.2980    0.0000 O   0  0
   16.1920   -5.2350    0.0000 P   0  0
   15.3670   -5.2350    0.0000 O   0  0
   17.0170   -5.2350    0.0000 O   0  0
   16.1920   -7.7100    0.0000 O   0  0
    1.1880   -7.2980    0.0000 C   0  0
    1.9030   -7.7100    0.0000 C   0  0
    2.6170   -7.2980    0.0000 C   0  0
    3.3320   -7.7100    0.0000 C   0  0
    4.0460   -7.2980    0.0000 C   0  0
    4.7600   -7.7100    0.0000 C   0  0
    5.4750   -7.2980    0.0000 C   0  0
    6.1900   -7.7100    0.0000 C   0  0
    6.9040   -7.2980    0.0000 C   0  0
    7.6180   -7.7100    0.0000 C   0  0
    8.3330   -7.2980    0.0000 C   0  0
    9.0470   -7.7100    0.0000 C   0  0
    9.7620   -7.2980    0.0000 C   0  0
   10.4760   -7.7100    0.0000 C   0  0
   11.1910   -7.2980    0.0000 C   0  0
   11.9050   -7.7100    0.0000 C   0  0
   12.6200   -7.2980    0.0000 C   0  0
   13.3340   -7.7100    0.0000 C   0  0
   13.3340   -8.5350    0.0000 O   0  0
   20.4790   -5.2350    0.0000 C   0  0
   21.1930   -4.8230    0.0000 C   0  0
   21.1930   -3.9980    0.0000 C   0  0
   21.9080   -3.5850    0.0000 C   0  0
   22.6220   -3.9980    0.0000 C   0  0
   23.3370   -3.5850    0.0000 C   0  0
   24.0510   -3.9980    0.0000 C   0  0
   24.0510   -4.8230    0.0000 C   0  0
   24.7660   -5.2350    0.0000 C   0  0
   24.7660   -6.0600    0.0000 C   0  0
   24.0510   -6.4730    0.0000 C   0  0
   24.0510   -7.2980    0.0000 C   0  0
   23.3370   -7.7100    0.0000 C   0  0
   22.6220   -7.2980    0.0000 C   0  0
   21.9080   -7.7100    0.0000 C   0  0
   21.1930   -7.2980    0.0000 C   0  0
   20.4790   -7.7100    0.0000 C   0  0
   19.7640   -7.2980    0.0000 C   0  0
   19.0500   -7.7100    0.0000 C   0  0
   18.3360   -7.2980    0.0000 C   0  0
   17.6210   -7.7100    0.0000 C   0  0
   16.9070   -7.2980    0.0000 C   0  0
   16.9070   -6.4730    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:0/22:4(10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09817

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/22:4(10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16481

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   40.3170  -10.4240    0.0000 C   0  0  1  0  0  0
   39.6020  -10.0110    0.0000 C   0  0
   38.8880  -10.4240    0.0000 C   0  0
   38.8880  -11.2490    0.0000 C   0  0
   39.6020  -11.6610    0.0000 C   0  0  2  0  0  0
   40.3170  -11.2490    0.0000 C   0  0
   41.0310  -10.0110    0.0000 O   0  0
   39.6020   -9.1860    0.0000 O   0  0
   39.6020  -12.4860    0.0000 O   0  0
   38.1730  -11.6610    0.0000 O   0  0
   38.1730  -10.0110    0.0000 O   0  0
   41.0310  -11.6610    0.0000 O   0  0
   41.7460   -7.9490    0.0000 C   0  0
   41.7460   -7.1240    0.0000 C   0  0  1  0  0  0
   41.0310   -6.7110    0.0000 C   0  0
   41.0310   -8.3610    0.0000 O   0  0
   40.3170   -7.1240    0.0000 O   0  0
   41.0310   -9.1860    0.0000 P   0  0
   41.8560   -9.1860    0.0000 O   0  0
   40.2060   -9.1860    0.0000 O   0  0
   42.4600   -6.7110    0.0000 O   0  0
   27.4560   -7.1240    0.0000 C   0  0
   28.1710   -6.7110    0.0000 C   0  0
   28.8850   -7.1240    0.0000 C   0  0
   29.6000   -6.7110    0.0000 C   0  0
   30.3140   -7.1240    0.0000 C   0  0
   31.0280   -6.7110    0.0000 C   0  0
   31.7430   -7.1240    0.0000 C   0  0
   32.4580   -6.7110    0.0000 C   0  0
   33.1720   -7.1240    0.0000 C   0  0
   33.8860   -6.7110    0.0000 C   0  0
   34.6010   -7.1240    0.0000 C   0  0
   35.3150   -6.7110    0.0000 C   0  0
   36.0300   -7.1240    0.0000 C   0  0
   36.7440   -6.7110    0.0000 C   0  0
   37.4590   -7.1240    0.0000 C   0  0
   38.1730   -6.7110    0.0000 C   0  0
   38.8880   -7.1240    0.0000 C   0  0
   39.6020   -6.7110    0.0000 C   0  0
   39.6020   -5.8860    0.0000 O   0  0
   47.4610   -5.4740    0.0000 C   0  0
   46.7470   -5.8860    0.0000 C   0  0
   46.0320   -5.4740    0.0000 C   0  0
   46.0320   -4.6490    0.0000 C   0  0
   45.3180   -4.2360    0.0000 C   0  0
   45.3180   -3.4110    0.0000 C   0  0
   46.0320   -2.9990    0.0000 C   0  0
   46.7470   -3.4110    0.0000 C   0  0
   47.4610   -2.9990    0.0000 C   0  0
   48.1760   -3.4110    0.0000 C   0  0
   48.1760   -4.2360    0.0000 C   0  0
   48.8900   -4.6490    0.0000 C   0  0
   48.8900   -5.4740    0.0000 C   0  0
   48.1760   -5.8860    0.0000 C   0  0
   48.1760   -6.7110    0.0000 C   0  0
   47.4610   -7.1240    0.0000 C   0  0
   46.7470   -6.7110    0.0000 C   0  0
   46.0320   -7.1240    0.0000 C   0  0
   45.3180   -6.7110    0.0000 C   0  0
   44.6040   -7.1240    0.0000 C   0  0
   43.8890   -6.7110    0.0000 C   0  0
   43.1740   -7.1240    0.0000 C   0  0
   43.1740   -7.9490    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09818

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16482

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.1410   -4.3650    0.0000 C   0  0  1  0  0  0
   17.8560   -4.7780    0.0000 C   0  0
   18.5700   -4.3650    0.0000 C   0  0
   18.5700   -3.5400    0.0000 C   0  0
   17.8560   -3.1280    0.0000 C   0  0  2  0  0  0
   17.1410   -3.5400    0.0000 C   0  0
   16.4260   -4.7780    0.0000 O   0  0
   17.8560   -5.6030    0.0000 O   0  0
   17.8560   -2.3030    0.0000 O   0  0
   19.2840   -3.1280    0.0000 O   0  0
   19.2840   -4.7780    0.0000 O   0  0
   16.4260   -3.1280    0.0000 O   0  0
   15.7120   -6.8400    0.0000 C   0  0
   15.7120   -7.6650    0.0000 C   0  0  1  0  0  0
   14.9980   -8.0780    0.0000 C   0  0
   16.4260   -6.4280    0.0000 O   0  0
   14.2830   -7.6650    0.0000 O   0  0
   16.4260   -5.6030    0.0000 P   0  0
   15.6020   -5.6030    0.0000 O   0  0
   17.2520   -5.6030    0.0000 O   0  0
   16.4260   -8.0780    0.0000 O   0  0
    1.4230   -7.6650    0.0000 C   0  0
    2.1370   -8.0780    0.0000 C   0  0
    2.8520   -7.6650    0.0000 C   0  0
    3.5660   -8.0780    0.0000 C   0  0
    4.2800   -7.6650    0.0000 C   0  0
    4.9950   -8.0780    0.0000 C   0  0
    5.7100   -7.6650    0.0000 C   0  0
    6.4240   -8.0780    0.0000 C   0  0
    7.1380   -7.6650    0.0000 C   0  0
    7.8530   -8.0780    0.0000 C   0  0
    8.5670   -7.6650    0.0000 C   0  0
    9.2820   -8.0780    0.0000 C   0  0
    9.9960   -7.6650    0.0000 C   0  0
   10.7110   -8.0780    0.0000 C   0  0
   11.4250   -7.6650    0.0000 C   0  0
   12.1400   -8.0780    0.0000 C   0  0
   12.8540   -7.6650    0.0000 C   0  0
   13.5690   -8.0780    0.0000 C   0  0
   13.5690   -8.9030    0.0000 O   0  0
   22.8570   -1.8900    0.0000 C   0  0
   22.8570   -2.7150    0.0000 C   0  0
   23.5710   -3.1280    0.0000 C   0  0
   23.5710   -3.9530    0.0000 C   0  0
   24.2860   -4.3650    0.0000 C   0  0
   24.2860   -5.1900    0.0000 C   0  0
   23.5710   -5.6030    0.0000 C   0  0
   22.8570   -5.1900    0.0000 C   0  0
   22.1420   -5.6030    0.0000 C   0  0
   21.4280   -5.1900    0.0000 C   0  0
   21.4280   -4.3650    0.0000 C   0  0
   20.7130   -3.9530    0.0000 C   0  0
   19.9990   -4.3650    0.0000 C   0  0
   19.9990   -5.1900    0.0000 C   0  0
   20.7130   -5.6030    0.0000 C   0  0
   20.7130   -6.4280    0.0000 C   0  0
   19.9990   -6.8400    0.0000 C   0  0
   19.9990   -7.6650    0.0000 C   0  0
   19.2840   -8.0780    0.0000 C   0  0
   18.5700   -7.6650    0.0000 C   0  0
   17.8560   -8.0780    0.0000 C   0  0
   17.1410   -7.6650    0.0000 C   0  0
   17.1410   -6.8400    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09819

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16483

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   40.2270  -10.4300    0.0000 C   0  0  1  0  0  0
   39.5130  -10.0180    0.0000 C   0  0
   38.7980  -10.4300    0.0000 C   0  0
   38.7980  -11.2550    0.0000 C   0  0
   39.5130  -11.6680    0.0000 C   0  0  2  0  0  0
   40.2270  -11.2550    0.0000 C   0  0
   40.9420  -10.0180    0.0000 O   0  0
   39.5130   -9.1930    0.0000 O   0  0
   39.5130  -12.4930    0.0000 O   0  0
   38.0840  -11.6680    0.0000 O   0  0
   38.0840  -10.0180    0.0000 O   0  0
   40.9420  -11.6680    0.0000 O   0  0
   41.6560   -7.9550    0.0000 C   0  0
   41.6560   -7.1300    0.0000 C   0  0  1  0  0  0
   40.9420   -6.7180    0.0000 C   0  0
   40.9420   -8.3680    0.0000 O   0  0
   40.2270   -7.1300    0.0000 O   0  0
   40.9420   -9.1930    0.0000 P   0  0
   41.7670   -9.1930    0.0000 O   0  0
   40.1170   -9.1930    0.0000 O   0  0
   42.3710   -6.7180    0.0000 O   0  0
   27.3670   -7.1300    0.0000 C   0  0
   28.0810   -6.7180    0.0000 C   0  0
   28.7960   -7.1300    0.0000 C   0  0
   29.5100   -6.7180    0.0000 C   0  0
   30.2250   -7.1300    0.0000 C   0  0
   30.9390   -6.7180    0.0000 C   0  0
   31.6540   -7.1300    0.0000 C   0  0
   32.3680   -6.7180    0.0000 C   0  0
   33.0830   -7.1300    0.0000 C   0  0
   33.7970   -6.7180    0.0000 C   0  0
   34.5120   -7.1300    0.0000 C   0  0
   35.2260   -6.7180    0.0000 C   0  0
   35.9400   -7.1300    0.0000 C   0  0
   36.6550   -6.7180    0.0000 C   0  0
   37.3690   -7.1300    0.0000 C   0  0
   38.0840   -6.7180    0.0000 C   0  0
   38.7980   -7.1300    0.0000 C   0  0
   39.5130   -6.7180    0.0000 C   0  0
   39.5130   -5.8930    0.0000 O   0  0
   45.9430   -5.4800    0.0000 C   0  0
   45.2290   -5.8930    0.0000 C   0  0
   44.5140   -5.4800    0.0000 C   0  0
   44.5140   -4.6550    0.0000 C   0  0
   45.2290   -4.2430    0.0000 C   0  0
   45.2290   -3.4180    0.0000 C   0  0
   45.9430   -3.0050    0.0000 C   0  0
   46.6580   -3.4180    0.0000 C   0  0
   47.3720   -3.0050    0.0000 C   0  0
   48.0860   -3.4180    0.0000 C   0  0
   48.0860   -4.2430    0.0000 C   0  0
   48.8010   -4.6550    0.0000 C   0  0
   48.8010   -5.4800    0.0000 C   0  0
   48.0860   -5.8930    0.0000 C   0  0
   48.0860   -6.7180    0.0000 C   0  0
   47.3720   -7.1300    0.0000 C   0  0
   46.6580   -6.7180    0.0000 C   0  0
   45.9430   -7.1300    0.0000 C   0  0
   45.2290   -6.7180    0.0000 C   0  0
   44.5140   -7.1300    0.0000 C   0  0
   43.8000   -6.7180    0.0000 C   0  0
   43.0850   -7.1300    0.0000 C   0  0
   43.0850   -7.9550    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09820

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16484

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.0520   -4.3590    0.0000 C   0  0  1  0  0  0
   17.7660   -4.7710    0.0000 C   0  0
   18.4810   -4.3590    0.0000 C   0  0
   18.4810   -3.5340    0.0000 C   0  0
   17.7660   -3.1210    0.0000 C   0  0  2  0  0  0
   17.0520   -3.5340    0.0000 C   0  0
   16.3370   -4.7710    0.0000 O   0  0
   17.7660   -5.5960    0.0000 O   0  0
   17.7660   -2.2960    0.0000 O   0  0
   19.1950   -3.1210    0.0000 O   0  0
   19.1950   -4.7710    0.0000 O   0  0
   16.3370   -3.1210    0.0000 O   0  0
   15.6230   -6.8340    0.0000 C   0  0
   15.6230   -7.6590    0.0000 C   0  0  1  0  0  0
   14.9080   -8.0710    0.0000 C   0  0
   16.3370   -6.4210    0.0000 O   0  0
   14.1940   -7.6590    0.0000 O   0  0
   16.3370   -5.5960    0.0000 P   0  0
   15.5120   -5.5960    0.0000 O   0  0
   17.1620   -5.5960    0.0000 O   0  0
   16.3370   -8.0710    0.0000 O   0  0
    1.3330   -7.6590    0.0000 C   0  0
    2.0480   -8.0710    0.0000 C   0  0
    2.7620   -7.6590    0.0000 C   0  0
    3.4770   -8.0710    0.0000 C   0  0
    4.1910   -7.6590    0.0000 C   0  0
    4.9060   -8.0710    0.0000 C   0  0
    5.6200   -7.6590    0.0000 C   0  0
    6.3350   -8.0710    0.0000 C   0  0
    7.0490   -7.6590    0.0000 C   0  0
    7.7640   -8.0710    0.0000 C   0  0
    8.4780   -7.6590    0.0000 C   0  0
    9.1920   -8.0710    0.0000 C   0  0
    9.9070   -7.6590    0.0000 C   0  0
   10.6210   -8.0710    0.0000 C   0  0
   11.3360   -7.6590    0.0000 C   0  0
   12.0500   -8.0710    0.0000 C   0  0
   12.7650   -7.6590    0.0000 C   0  0
   13.4790   -8.0710    0.0000 C   0  0
   13.4790   -8.8960    0.0000 O   0  0
   24.1960   -1.8840    0.0000 C   0  0
   24.1960   -2.7090    0.0000 C   0  0
   24.9110   -3.1210    0.0000 C   0  0
   24.9110   -3.9460    0.0000 C   0  0
   24.1960   -4.3590    0.0000 C   0  0
   24.1960   -5.1840    0.0000 C   0  0
   23.4820   -5.5960    0.0000 C   0  0
   22.7670   -5.1840    0.0000 C   0  0
   22.0530   -5.5960    0.0000 C   0  0
   21.3380   -5.1840    0.0000 C   0  0
   21.3380   -4.3590    0.0000 C   0  0
   20.6240   -3.9460    0.0000 C   0  0
   19.9100   -4.3590    0.0000 C   0  0
   19.9100   -5.1840    0.0000 C   0  0
   20.6240   -5.5960    0.0000 C   0  0
   20.6240   -6.4210    0.0000 C   0  0
   19.9100   -6.8340    0.0000 C   0  0
   19.9100   -7.6590    0.0000 C   0  0
   19.1950   -8.0710    0.0000 C   0  0
   18.4810   -7.6590    0.0000 C   0  0
   17.7660   -8.0710    0.0000 C   0  0
   17.0520   -7.6590    0.0000 C   0  0
   17.0520   -6.8340    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09821

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16485

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   17.8230   -3.3610    0.0000 C   0  0  1  0  0  0
   18.5380   -3.7730    0.0000 C   0  0
   19.2520   -3.3610    0.0000 C   0  0
   19.2520   -2.5360    0.0000 C   0  0
   18.5380   -2.1230    0.0000 C   0  0  2  0  0  0
   17.8230   -2.5360    0.0000 C   0  0
   17.1090   -3.7730    0.0000 O   0  0
   18.5380   -4.5980    0.0000 O   0  0
   18.5380   -1.2980    0.0000 O   0  0
   19.9670   -2.1230    0.0000 O   0  0
   19.9670   -3.7730    0.0000 O   0  0
   17.1090   -2.1230    0.0000 O   0  0
   16.3940   -5.8360    0.0000 C   0  0
   16.3940   -6.6610    0.0000 C   0  0  1  0  0  0
   15.6800   -7.0730    0.0000 C   0  0
   17.1090   -5.4230    0.0000 O   0  0
   14.9660   -6.6610    0.0000 O   0  0
   17.1090   -4.5980    0.0000 P   0  0
   16.2840   -4.5980    0.0000 O   0  0
   17.9340   -4.5980    0.0000 O   0  0
   17.1090   -7.0730    0.0000 O   0  0
   11.3930   -7.8980    0.0000 C   0  0
   10.6790   -8.3110    0.0000 C   0  0
    9.9640   -7.8980    0.0000 C   0  0
    9.2500   -8.3110    0.0000 C   0  0
    8.5350   -7.8980    0.0000 C   0  0
    7.8210   -8.3110    0.0000 C   0  0
    7.1060   -7.8980    0.0000 C   0  0
    7.1060   -7.0730    0.0000 C   0  0
    7.8210   -6.6610    0.0000 C   0  0
    8.5350   -7.0730    0.0000 C   0  0
    9.2500   -6.6610    0.0000 C   0  0
    9.9640   -7.0730    0.0000 C   0  0
   10.6790   -6.6610    0.0000 C   0  0
   11.3930   -7.0730    0.0000 C   0  0
   12.1080   -6.6610    0.0000 C   0  0
   12.8220   -7.0730    0.0000 C   0  0
   13.5360   -6.6610    0.0000 C   0  0
   14.2510   -7.0730    0.0000 C   0  0
   14.2510   -7.8980    0.0000 O   0  0
   28.5400   -7.0730    0.0000 C   0  0
   27.8260   -6.6610    0.0000 C   0  0
   27.1120   -7.0730    0.0000 C   0  0
   26.3970   -6.6610    0.0000 C   0  0
   25.6820   -7.0730    0.0000 C   0  0
   24.9680   -6.6610    0.0000 C   0  0
   24.2540   -7.0730    0.0000 C   0  0
   23.5390   -6.6610    0.0000 C   0  0
   22.8250   -7.0730    0.0000 C   0  0
   22.1100   -6.6610    0.0000 C   0  0
   21.3960   -7.0730    0.0000 C   0  0
   20.6810   -6.6610    0.0000 C   0  0
   19.9670   -7.0730    0.0000 C   0  0
   19.2520   -6.6610    0.0000 C   0  0
   18.5380   -7.0730    0.0000 C   0  0
   17.8230   -6.6610    0.0000 C   0  0
   17.8230   -5.8360    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/16:0)

> <Source_Id>
HMDB09822

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16486

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   29.8580  -10.9420    0.0000 C   0  0  1  0  0  0
   29.1440  -10.5300    0.0000 C   0  0
   28.4300  -10.9420    0.0000 C   0  0
   28.4300  -11.7670    0.0000 C   0  0
   29.1440  -12.1800    0.0000 C   0  0  2  0  0  0
   29.8580  -11.7670    0.0000 C   0  0
   30.5730  -10.5300    0.0000 O   0  0
   29.1440   -9.7050    0.0000 O   0  0
   29.1440  -13.0050    0.0000 O   0  0
   27.7150  -12.1800    0.0000 O   0  0
   27.7150  -10.5300    0.0000 O   0  0
   30.5730  -12.1800    0.0000 O   0  0
   31.2870   -8.4670    0.0000 C   0  0
   31.2870   -7.6420    0.0000 C   0  0  1  0  0  0
   30.5730   -7.2300    0.0000 C   0  0
   30.5730   -8.8800    0.0000 O   0  0
   29.8580   -7.6420    0.0000 O   0  0
   30.5730   -9.7050    0.0000 P   0  0
   31.3980   -9.7050    0.0000 O   0  0
   29.7480   -9.7050    0.0000 O   0  0
   32.0020   -7.2300    0.0000 O   0  0
   23.4280  -11.3550    0.0000 C   0  0
   22.7140  -10.9420    0.0000 C   0  0
   22.7140  -10.1170    0.0000 C   0  0
   21.9990   -9.7050    0.0000 C   0  0
   21.9990   -8.8800    0.0000 C   0  0
   21.2850   -8.4670    0.0000 C   0  0
   21.2850   -7.6420    0.0000 C   0  0
   21.9990   -7.2300    0.0000 C   0  0
   22.7140   -7.6420    0.0000 C   0  0
   23.4280   -7.2300    0.0000 C   0  0
   24.1430   -7.6420    0.0000 C   0  0
   24.8570   -7.2300    0.0000 C   0  0
   25.5720   -7.6420    0.0000 C   0  0
   26.2860   -7.2300    0.0000 C   0  0
   27.0010   -7.6420    0.0000 C   0  0
   27.7150   -7.2300    0.0000 C   0  0
   28.4300   -7.6420    0.0000 C   0  0
   29.1440   -7.2300    0.0000 C   0  0
   29.1440   -6.4050    0.0000 O   0  0
   37.0030   -3.5170    0.0000 C   0  0
   37.7180   -3.9300    0.0000 C   0  0
   37.7180   -4.7550    0.0000 C   0  0
   38.4320   -5.1670    0.0000 C   0  0
   38.4320   -5.9920    0.0000 C   0  0
   39.1470   -6.4050    0.0000 C   0  0
   39.1470   -7.2300    0.0000 C   0  0
   38.4320   -7.6420    0.0000 C   0  0
   37.7180   -7.2300    0.0000 C   0  0
   37.0030   -7.6420    0.0000 C   0  0
   36.2890   -7.2300    0.0000 C   0  0
   35.5740   -7.6420    0.0000 C   0  0
   34.8600   -7.2300    0.0000 C   0  0
   34.1450   -7.6420    0.0000 C   0  0
   33.4310   -7.2300    0.0000 C   0  0
   32.7160   -7.6420    0.0000 C   0  0
   32.7160   -8.4670    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB09823

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16487

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   30.0120  -10.9460    0.0000 C   0  0  1  0  0  0
   29.2980  -10.5330    0.0000 C   0  0
   28.5840  -10.9460    0.0000 C   0  0
   28.5840  -11.7710    0.0000 C   0  0
   29.2980  -12.1830    0.0000 C   0  0  2  0  0  0
   30.0120  -11.7710    0.0000 C   0  0
   30.7270  -10.5330    0.0000 O   0  0
   29.2980   -9.7080    0.0000 O   0  0
   29.2980  -13.0080    0.0000 O   0  0
   27.8690  -12.1830    0.0000 O   0  0
   27.8690  -10.5330    0.0000 O   0  0
   30.7270  -12.1830    0.0000 O   0  0
   31.4420   -8.4710    0.0000 C   0  0
   31.4420   -7.6460    0.0000 C   0  0  1  0  0  0
   30.7270   -7.2330    0.0000 C   0  0
   30.7270   -8.8830    0.0000 O   0  0
   30.0120   -7.6460    0.0000 O   0  0
   30.7270   -9.7080    0.0000 P   0  0
   31.5520   -9.7080    0.0000 O   0  0
   29.9020   -9.7080    0.0000 O   0  0
   32.1560   -7.2330    0.0000 O   0  0
   23.5820  -11.3580    0.0000 C   0  0
   22.8680  -10.9460    0.0000 C   0  0
   22.8680  -10.1210    0.0000 C   0  0
   22.1530   -9.7080    0.0000 C   0  0
   22.1530   -8.8830    0.0000 C   0  0
   21.4390   -8.4710    0.0000 C   0  0
   21.4390   -7.6460    0.0000 C   0  0
   22.1530   -7.2330    0.0000 C   0  0
   22.8680   -7.6460    0.0000 C   0  0
   23.5820   -7.2330    0.0000 C   0  0
   24.2970   -7.6460    0.0000 C   0  0
   25.0110   -7.2330    0.0000 C   0  0
   25.7260   -7.6460    0.0000 C   0  0
   26.4400   -7.2330    0.0000 C   0  0
   27.1550   -7.6460    0.0000 C   0  0
   27.8690   -7.2330    0.0000 C   0  0
   28.5840   -7.6460    0.0000 C   0  0
   29.2980   -7.2330    0.0000 C   0  0
   29.2980   -6.4080    0.0000 O   0  0
   38.5860   -3.5210    0.0000 C   0  0
   39.3010   -3.9330    0.0000 C   0  0
   39.3010   -4.7580    0.0000 C   0  0
   40.0150   -5.1710    0.0000 C   0  0
   40.0150   -5.9960    0.0000 C   0  0
   40.7300   -6.4080    0.0000 C   0  0
   40.7300   -7.2330    0.0000 C   0  0
   40.0150   -7.6460    0.0000 C   0  0
   39.3010   -7.2330    0.0000 C   0  0
   38.5860   -7.6460    0.0000 C   0  0
   37.8720   -7.2330    0.0000 C   0  0
   37.1570   -7.6460    0.0000 C   0  0
   36.4430   -7.2330    0.0000 C   0  0
   35.7280   -7.6460    0.0000 C   0  0
   35.0140   -7.2330    0.0000 C   0  0
   34.2990   -7.6460    0.0000 C   0  0
   33.5850   -7.2330    0.0000 C   0  0
   32.8700   -7.6460    0.0000 C   0  0
   32.8700   -8.4710    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB09824

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16488

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   29.7500  -10.7810    0.0000 C   0  0  1  0  0  0
   29.0360  -10.3680    0.0000 C   0  0
   28.3220  -10.7810    0.0000 C   0  0
   28.3220  -11.6060    0.0000 C   0  0
   29.0360  -12.0180    0.0000 C   0  0  2  0  0  0
   29.7500  -11.6060    0.0000 C   0  0
   30.4650  -10.3680    0.0000 O   0  0
   29.0360   -9.5430    0.0000 O   0  0
   29.0360  -12.8430    0.0000 O   0  0
   27.6070  -12.0180    0.0000 O   0  0
   27.6070  -10.3680    0.0000 O   0  0
   30.4650  -12.0180    0.0000 O   0  0
   31.1800   -8.3060    0.0000 C   0  0
   31.1800   -7.4810    0.0000 C   0  0  1  0  0  0
   30.4650   -7.0680    0.0000 C   0  0
   30.4650   -8.7180    0.0000 O   0  0
   29.7500   -7.4810    0.0000 O   0  0
   30.4650   -9.5430    0.0000 P   0  0
   31.2900   -9.5430    0.0000 O   0  0
   29.6400   -9.5430    0.0000 O   0  0
   31.8940   -7.0680    0.0000 O   0  0
   23.3200  -11.1930    0.0000 C   0  0
   22.6060  -10.7810    0.0000 C   0  0
   22.6060   -9.9560    0.0000 C   0  0
   21.8910   -9.5430    0.0000 C   0  0
   21.8910   -8.7180    0.0000 C   0  0
   21.1770   -8.3060    0.0000 C   0  0
   21.1770   -7.4810    0.0000 C   0  0
   21.8910   -7.0680    0.0000 C   0  0
   22.6060   -7.4810    0.0000 C   0  0
   23.3200   -7.0680    0.0000 C   0  0
   24.0350   -7.4810    0.0000 C   0  0
   24.7490   -7.0680    0.0000 C   0  0
   25.4640   -7.4810    0.0000 C   0  0
   26.1780   -7.0680    0.0000 C   0  0
   26.8930   -7.4810    0.0000 C   0  0
   27.6070   -7.0680    0.0000 C   0  0
   28.3220   -7.4810    0.0000 C   0  0
   29.0360   -7.0680    0.0000 C   0  0
   29.0360   -6.2430    0.0000 O   0  0
   36.1810   -2.1180    0.0000 C   0  0
   36.8950   -2.5310    0.0000 C   0  0
   36.8950   -3.3560    0.0000 C   0  0
   37.6100   -3.7680    0.0000 C   0  0
   37.6100   -4.5930    0.0000 C   0  0
   38.3240   -5.0060    0.0000 C   0  0
   38.3240   -5.8310    0.0000 C   0  0
   39.0390   -6.2430    0.0000 C   0  0
   39.0390   -7.0680    0.0000 C   0  0
   38.3240   -7.4810    0.0000 C   0  0
   37.6100   -7.0680    0.0000 C   0  0
   36.8950   -7.4810    0.0000 C   0  0
   36.1810   -7.0680    0.0000 C   0  0
   35.4660   -7.4810    0.0000 C   0  0
   34.7520   -7.0680    0.0000 C   0  0
   34.0370   -7.4810    0.0000 C   0  0
   33.3230   -7.0680    0.0000 C   0  0
   32.6080   -7.4810    0.0000 C   0  0
   32.6080   -8.3060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB09825

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16489

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   29.8460  -10.9040    0.0000 C   0  0  1  0  0  0
   29.1310  -10.4920    0.0000 C   0  0
   28.4170  -10.9040    0.0000 C   0  0
   28.4170  -11.7300    0.0000 C   0  0
   29.1310  -12.1420    0.0000 C   0  0  2  0  0  0
   29.8460  -11.7300    0.0000 C   0  0
   30.5600  -10.4920    0.0000 O   0  0
   29.1310   -9.6670    0.0000 O   0  0
   29.1310  -12.9670    0.0000 O   0  0
   27.7020  -12.1420    0.0000 O   0  0
   27.7020  -10.4920    0.0000 O   0  0
   30.5600  -12.1420    0.0000 O   0  0
   31.2750   -8.4300    0.0000 C   0  0
   31.2750   -7.6040    0.0000 C   0  0  1  0  0  0
   30.5600   -7.1920    0.0000 C   0  0
   30.5600   -8.8420    0.0000 O   0  0
   29.8460   -7.6040    0.0000 O   0  0
   30.5600   -9.6670    0.0000 P   0  0
   31.3850   -9.6670    0.0000 O   0  0
   29.7350   -9.6670    0.0000 O   0  0
   31.9890   -7.1920    0.0000 O   0  0
   23.4160  -11.3170    0.0000 C   0  0
   22.7010  -10.9040    0.0000 C   0  0
   22.7010  -10.0800    0.0000 C   0  0
   21.9870   -9.6670    0.0000 C   0  0
   21.9870   -8.8420    0.0000 C   0  0
   21.2720   -8.4300    0.0000 C   0  0
   21.2720   -7.6040    0.0000 C   0  0
   21.9870   -7.1920    0.0000 C   0  0
   22.7010   -7.6040    0.0000 C   0  0
   23.4160   -7.1920    0.0000 C   0  0
   24.1300   -7.6040    0.0000 C   0  0
   24.8440   -7.1920    0.0000 C   0  0
   25.5590   -7.6040    0.0000 C   0  0
   26.2740   -7.1920    0.0000 C   0  0
   26.9880   -7.6040    0.0000 C   0  0
   27.7020   -7.1920    0.0000 C   0  0
   28.4170   -7.6040    0.0000 C   0  0
   29.1310   -7.1920    0.0000 C   0  0
   29.1310   -6.3670    0.0000 O   0  0
   36.2760   -4.7170    0.0000 C   0  0
   36.9900   -5.1300    0.0000 C   0  0
   37.7050   -4.7170    0.0000 C   0  0
   38.4200   -5.1300    0.0000 C   0  0
   39.1340   -4.7170    0.0000 C   0  0
   39.8480   -5.1300    0.0000 C   0  0
   39.8480   -5.9540    0.0000 C   0  0
   39.1340   -6.3670    0.0000 C   0  0
   39.1340   -7.1920    0.0000 C   0  0
   38.4200   -7.6040    0.0000 C   0  0
   37.7050   -7.1920    0.0000 C   0  0
   36.9900   -7.6040    0.0000 C   0  0
   36.2760   -7.1920    0.0000 C   0  0
   35.5620   -7.6040    0.0000 C   0  0
   34.8470   -7.1920    0.0000 C   0  0
   34.1330   -7.6040    0.0000 C   0  0
   33.4180   -7.1920    0.0000 C   0  0
   32.7040   -7.6040    0.0000 C   0  0
   32.7040   -8.4300    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09826

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16490

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   18.0090   -3.7960    0.0000 C   0  0  1  0  0  0
   18.7240   -4.2080    0.0000 C   0  0
   19.4380   -3.7960    0.0000 C   0  0
   19.4380   -2.9710    0.0000 C   0  0
   18.7240   -2.5580    0.0000 C   0  0  2  0  0  0
   18.0090   -2.9710    0.0000 C   0  0
   17.2950   -4.2080    0.0000 O   0  0
   18.7240   -5.0330    0.0000 O   0  0
   18.7240   -1.7330    0.0000 O   0  0
   20.1530   -2.5580    0.0000 O   0  0
   20.1530   -4.2080    0.0000 O   0  0
   17.2950   -2.5580    0.0000 O   0  0
   16.5800   -6.2710    0.0000 C   0  0
   16.5800   -7.0960    0.0000 C   0  0  1  0  0  0
   15.8660   -7.5080    0.0000 C   0  0
   17.2950   -5.8580    0.0000 O   0  0
   15.1520   -7.0960    0.0000 O   0  0
   17.2950   -5.0330    0.0000 P   0  0
   16.4700   -5.0330    0.0000 O   0  0
   18.1200   -5.0330    0.0000 O   0  0
   17.2950   -7.5080    0.0000 O   0  0
   11.5790   -8.3330    0.0000 C   0  0
   10.8650   -8.7460    0.0000 C   0  0
   10.1500   -8.3330    0.0000 C   0  0
    9.4360   -8.7460    0.0000 C   0  0
    8.7210   -8.3330    0.0000 C   0  0
    8.0070   -8.7460    0.0000 C   0  0
    7.2920   -8.3330    0.0000 C   0  0
    7.2920   -7.5080    0.0000 C   0  0
    8.0070   -7.0960    0.0000 C   0  0
    8.7210   -7.5080    0.0000 C   0  0
    9.4360   -7.0960    0.0000 C   0  0
   10.1500   -7.5080    0.0000 C   0  0
   10.8650   -7.0960    0.0000 C   0  0
   11.5790   -7.5080    0.0000 C   0  0
   12.2940   -7.0960    0.0000 C   0  0
   13.0080   -7.5080    0.0000 C   0  0
   13.7230   -7.0960    0.0000 C   0  0
   14.4370   -7.5080    0.0000 C   0  0
   14.4370   -8.3330    0.0000 O   0  0
   19.4380   -6.2710    0.0000 C   0  0
   20.1530   -5.8580    0.0000 C   0  0
   20.1530   -5.0330    0.0000 C   0  0
   20.8670   -4.6210    0.0000 C   0  0
   20.8670   -3.7960    0.0000 C   0  0
   21.5820   -3.3830    0.0000 C   0  0
   22.2960   -3.7960    0.0000 C   0  0
   22.2960   -4.6210    0.0000 C   0  0
   23.0110   -5.0330    0.0000 C   0  0
   23.0110   -5.8580    0.0000 C   0  0
   22.2960   -6.2710    0.0000 C   0  0
   22.2960   -7.0960    0.0000 C   0  0
   21.5820   -7.5080    0.0000 C   0  0
   20.8670   -7.0960    0.0000 C   0  0
   20.1530   -7.5080    0.0000 C   0  0
   19.4380   -7.0960    0.0000 C   0  0
   18.7240   -7.5080    0.0000 C   0  0
   18.0090   -7.0960    0.0000 C   0  0
   18.0090   -6.2710    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09827

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16491

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   29.8930  -10.8290    0.0000 C   0  0  1  0  0  0
   29.1790  -10.4160    0.0000 C   0  0
   28.4640  -10.8290    0.0000 C   0  0
   28.4640  -11.6540    0.0000 C   0  0
   29.1790  -12.0660    0.0000 C   0  0  2  0  0  0
   29.8930  -11.6540    0.0000 C   0  0
   30.6080  -10.4160    0.0000 O   0  0
   29.1790   -9.5910    0.0000 O   0  0
   29.1790  -12.8910    0.0000 O   0  0
   27.7500  -12.0660    0.0000 O   0  0
   27.7500  -10.4160    0.0000 O   0  0
   30.6080  -12.0660    0.0000 O   0  0
   31.3220   -8.3540    0.0000 C   0  0
   31.3220   -7.5290    0.0000 C   0  0  1  0  0  0
   30.6080   -7.1160    0.0000 C   0  0
   30.6080   -8.7660    0.0000 O   0  0
   29.8930   -7.5290    0.0000 O   0  0
   30.6080   -9.5910    0.0000 P   0  0
   31.4330   -9.5910    0.0000 O   0  0
   29.7830   -9.5910    0.0000 O   0  0
   32.0370   -7.1160    0.0000 O   0  0
   23.4630  -11.2410    0.0000 C   0  0
   22.7490  -10.8290    0.0000 C   0  0
   22.7490  -10.0040    0.0000 C   0  0
   22.0340   -9.5910    0.0000 C   0  0
   22.0340   -8.7660    0.0000 C   0  0
   21.3200   -8.3540    0.0000 C   0  0
   21.3200   -7.5290    0.0000 C   0  0
   22.0340   -7.1160    0.0000 C   0  0
   22.7490   -7.5290    0.0000 C   0  0
   23.4630   -7.1160    0.0000 C   0  0
   24.1780   -7.5290    0.0000 C   0  0
   24.8920   -7.1160    0.0000 C   0  0
   25.6070   -7.5290    0.0000 C   0  0
   26.3210   -7.1160    0.0000 C   0  0
   27.0360   -7.5290    0.0000 C   0  0
   27.7500   -7.1160    0.0000 C   0  0
   28.4640   -7.5290    0.0000 C   0  0
   29.1790   -7.1160    0.0000 C   0  0
   29.1790   -6.2910    0.0000 O   0  0
   37.0380   -3.4040    0.0000 C   0  0
   37.7530   -3.8160    0.0000 C   0  0
   38.4670   -3.4040    0.0000 C   0  0
   39.1820   -3.8160    0.0000 C   0  0
   39.1820   -4.6410    0.0000 C   0  0
   39.8960   -5.0540    0.0000 C   0  0
   39.8960   -5.8790    0.0000 C   0  0
   39.1820   -6.2910    0.0000 C   0  0
   39.1820   -7.1160    0.0000 C   0  0
   38.4670   -7.5290    0.0000 C   0  0
   37.7530   -7.1160    0.0000 C   0  0
   37.0380   -7.5290    0.0000 C   0  0
   36.3240   -7.1160    0.0000 C   0  0
   35.6090   -7.5290    0.0000 C   0  0
   34.8950   -7.1160    0.0000 C   0  0
   34.1800   -7.5290    0.0000 C   0  0
   33.4660   -7.1160    0.0000 C   0  0
   32.7510   -7.5290    0.0000 C   0  0
   32.7510   -8.3540    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09828

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16492

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.9030  -10.7900    0.0000 C   0  0  1  0  0  0
   29.1890  -10.3770    0.0000 C   0  0
   28.4740  -10.7900    0.0000 C   0  0
   28.4740  -11.6140    0.0000 C   0  0
   29.1890  -12.0270    0.0000 C   0  0  2  0  0  0
   29.9030  -11.6140    0.0000 C   0  0
   30.6180  -10.3770    0.0000 O   0  0
   29.1890   -9.5520    0.0000 O   0  0
   29.1890  -12.8520    0.0000 O   0  0
   27.7600  -12.0270    0.0000 O   0  0
   27.7600  -10.3770    0.0000 O   0  0
   30.6180  -12.0270    0.0000 O   0  0
   31.3320   -8.3140    0.0000 C   0  0
   31.3320   -7.4900    0.0000 C   0  0  1  0  0  0
   30.6180   -7.0770    0.0000 C   0  0
   30.6180   -8.7270    0.0000 O   0  0
   29.9030   -7.4900    0.0000 O   0  0
   30.6180   -9.5520    0.0000 P   0  0
   31.4430   -9.5520    0.0000 O   0  0
   29.7930   -9.5520    0.0000 O   0  0
   32.0460   -7.0770    0.0000 O   0  0
   23.4730  -11.2020    0.0000 C   0  0
   22.7580  -10.7900    0.0000 C   0  0
   22.7580   -9.9640    0.0000 C   0  0
   22.0440   -9.5520    0.0000 C   0  0
   22.0440   -8.7270    0.0000 C   0  0
   21.3300   -8.3140    0.0000 C   0  0
   21.3300   -7.4900    0.0000 C   0  0
   22.0440   -7.0770    0.0000 C   0  0
   22.7580   -7.4900    0.0000 C   0  0
   23.4730   -7.0770    0.0000 C   0  0
   24.1870   -7.4900    0.0000 C   0  0
   24.9020   -7.0770    0.0000 C   0  0
   25.6160   -7.4900    0.0000 C   0  0
   26.3310   -7.0770    0.0000 C   0  0
   27.0450   -7.4900    0.0000 C   0  0
   27.7600   -7.0770    0.0000 C   0  0
   28.4740   -7.4900    0.0000 C   0  0
   29.1890   -7.0770    0.0000 C   0  0
   29.1890   -6.2520    0.0000 O   0  0
   37.7620   -2.1270    0.0000 C   0  0
   38.4770   -2.5400    0.0000 C   0  0
   38.4770   -3.3640    0.0000 C   0  0
   39.1910   -3.7770    0.0000 C   0  0
   39.1910   -4.6020    0.0000 C   0  0
   39.9060   -5.0140    0.0000 C   0  0
   39.9060   -5.8400    0.0000 C   0  0
   40.6200   -6.2520    0.0000 C   0  0
   40.6200   -7.0770    0.0000 C   0  0
   39.9060   -7.4900    0.0000 C   0  0
   39.1910   -7.0770    0.0000 C   0  0
   38.4770   -7.4900    0.0000 C   0  0
   37.7620   -7.0770    0.0000 C   0  0
   37.0480   -7.4900    0.0000 C   0  0
   36.3330   -7.0770    0.0000 C   0  0
   35.6190   -7.4900    0.0000 C   0  0
   34.9040   -7.0770    0.0000 C   0  0
   34.1900   -7.4900    0.0000 C   0  0
   33.4760   -7.0770    0.0000 C   0  0
   32.7610   -7.4900    0.0000 C   0  0
   32.7610   -8.3140    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/20:1(11Z))

> <Source_Id>
HMDB09829

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16493

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   28.9350  -10.2370    0.0000 C   0  0  1  0  0  0
   28.2210   -9.8250    0.0000 C   0  0
   27.5060  -10.2370    0.0000 C   0  0
   27.5060  -11.0620    0.0000 C   0  0
   28.2210  -11.4750    0.0000 C   0  0  2  0  0  0
   28.9350  -11.0620    0.0000 C   0  0
   29.6500   -9.8250    0.0000 O   0  0
   28.2210   -9.0000    0.0000 O   0  0
   28.2210  -12.3000    0.0000 O   0  0
   26.7920  -11.4750    0.0000 O   0  0
   26.7920   -9.8250    0.0000 O   0  0
   29.6500  -11.4750    0.0000 O   0  0
   30.3640   -7.7620    0.0000 C   0  0
   30.3640   -6.9370    0.0000 C   0  0  1  0  0  0
   29.6500   -6.5250    0.0000 C   0  0
   29.6500   -8.1750    0.0000 O   0  0
   28.9350   -6.9370    0.0000 O   0  0
   29.6500   -9.0000    0.0000 P   0  0
   30.4750   -9.0000    0.0000 O   0  0
   28.8250   -9.0000    0.0000 O   0  0
   31.0780   -6.5250    0.0000 O   0  0
   22.5050  -10.6500    0.0000 C   0  0
   21.7900  -10.2370    0.0000 C   0  0
   21.7900   -9.4120    0.0000 C   0  0
   21.0760   -9.0000    0.0000 C   0  0
   21.0760   -8.1750    0.0000 C   0  0
   20.3620   -7.7620    0.0000 C   0  0
   20.3620   -6.9370    0.0000 C   0  0
   21.0760   -6.5250    0.0000 C   0  0
   21.7900   -6.9370    0.0000 C   0  0
   22.5050   -6.5250    0.0000 C   0  0
   23.2190   -6.9370    0.0000 C   0  0
   23.9340   -6.5250    0.0000 C   0  0
   24.6480   -6.9370    0.0000 C   0  0
   25.3630   -6.5250    0.0000 C   0  0
   26.0770   -6.9370    0.0000 C   0  0
   26.7920   -6.5250    0.0000 C   0  0
   27.5060   -6.9370    0.0000 C   0  0
   28.2210   -6.5250    0.0000 C   0  0
   28.2210   -5.7000    0.0000 O   0  0
   31.0780    0.9000    0.0000 C   0  0
   31.7930    0.4880    0.0000 C   0  0
   31.7930   -0.3370    0.0000 C   0  0
   32.5080   -0.7500    0.0000 C   0  0
   32.5080   -1.5750    0.0000 C   0  0
   33.2220   -1.9870    0.0000 C   0  0
   33.2220   -2.8120    0.0000 C   0  0
   33.9360   -3.2250    0.0000 C   0  0
   34.6510   -2.8120    0.0000 C   0  0
   35.3650   -3.2250    0.0000 C   0  0
   35.3650   -4.0500    0.0000 C   0  0
   36.0800   -4.4620    0.0000 C   0  0
   36.0800   -5.2870    0.0000 C   0  0
   35.3650   -5.7000    0.0000 C   0  0
   35.3650   -6.5250    0.0000 C   0  0
   34.6510   -6.9370    0.0000 C   0  0
   33.9360   -6.5250    0.0000 C   0  0
   33.2220   -6.9370    0.0000 C   0  0
   32.5080   -6.5250    0.0000 C   0  0
   31.7930   -6.9370    0.0000 C   0  0
   31.7930   -7.7620    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09830

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16494

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.1810   -3.7900    0.0000 C   0  0  1  0  0  0
   17.8950   -4.2030    0.0000 C   0  0
   18.6100   -3.7900    0.0000 C   0  0
   18.6100   -2.9650    0.0000 C   0  0
   17.8950   -2.5530    0.0000 C   0  0  2  0  0  0
   17.1810   -2.9650    0.0000 C   0  0
   16.4660   -4.2030    0.0000 O   0  0
   17.8950   -5.0280    0.0000 O   0  0
   17.8950   -1.7280    0.0000 O   0  0
   19.3240   -2.5530    0.0000 O   0  0
   19.3240   -4.2030    0.0000 O   0  0
   16.4660   -2.5530    0.0000 O   0  0
   15.7520   -6.2650    0.0000 C   0  0
   15.7520   -7.0900    0.0000 C   0  0  1  0  0  0
   15.0380   -7.5030    0.0000 C   0  0
   16.4660   -5.8530    0.0000 O   0  0
   14.3230   -7.0900    0.0000 O   0  0
   16.4660   -5.0280    0.0000 P   0  0
   15.6410   -5.0280    0.0000 O   0  0
   17.2910   -5.0280    0.0000 O   0  0
   16.4660   -7.5030    0.0000 O   0  0
   10.7510   -8.3280    0.0000 C   0  0
   10.0360   -8.7400    0.0000 C   0  0
    9.3220   -8.3280    0.0000 C   0  0
    8.6070   -8.7400    0.0000 C   0  0
    7.8930   -8.3280    0.0000 C   0  0
    7.1780   -8.7400    0.0000 C   0  0
    6.4640   -8.3280    0.0000 C   0  0
    6.4640   -7.5030    0.0000 C   0  0
    7.1780   -7.0900    0.0000 C   0  0
    7.8930   -7.5030    0.0000 C   0  0
    8.6070   -7.0900    0.0000 C   0  0
    9.3220   -7.5030    0.0000 C   0  0
   10.0360   -7.0900    0.0000 C   0  0
   10.7510   -7.5030    0.0000 C   0  0
   11.4650   -7.0900    0.0000 C   0  0
   12.1800   -7.5030    0.0000 C   0  0
   12.8940   -7.0900    0.0000 C   0  0
   13.6090   -7.5030    0.0000 C   0  0
   13.6090   -8.3280    0.0000 O   0  0
   20.0390   -6.2650    0.0000 C   0  0
   20.7530   -5.8530    0.0000 C   0  0
   20.7530   -5.0280    0.0000 C   0  0
   21.4680   -4.6150    0.0000 C   0  0
   21.4680   -3.7900    0.0000 C   0  0
   22.1820   -3.3780    0.0000 C   0  0
   22.8970   -3.7900    0.0000 C   0  0
   22.8970   -4.6150    0.0000 C   0  0
   23.6110   -5.0280    0.0000 C   0  0
   23.6110   -5.8530    0.0000 C   0  0
   22.8970   -6.2650    0.0000 C   0  0
   22.8970   -7.0900    0.0000 C   0  0
   22.1820   -7.5030    0.0000 C   0  0
   21.4680   -7.0900    0.0000 C   0  0
   20.7530   -7.5030    0.0000 C   0  0
   20.0390   -7.0900    0.0000 C   0  0
   19.3240   -7.5030    0.0000 C   0  0
   18.6100   -7.0900    0.0000 C   0  0
   17.8950   -7.5030    0.0000 C   0  0
   17.1810   -7.0900    0.0000 C   0  0
   17.1810   -6.2650    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09831

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16495

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.0500  -10.6360    0.0000 C   0  0  1  0  0  0
   28.3360  -10.2240    0.0000 C   0  0
   27.6210  -10.6360    0.0000 C   0  0
   27.6210  -11.4610    0.0000 C   0  0
   28.3360  -11.8740    0.0000 C   0  0  2  0  0  0
   29.0500  -11.4610    0.0000 C   0  0
   29.7650  -10.2240    0.0000 O   0  0
   28.3360   -9.3990    0.0000 O   0  0
   28.3360  -12.6990    0.0000 O   0  0
   26.9070  -11.8740    0.0000 O   0  0
   26.9070  -10.2240    0.0000 O   0  0
   29.7650  -11.8740    0.0000 O   0  0
   30.4790   -8.1610    0.0000 C   0  0
   30.4790   -7.3360    0.0000 C   0  0  1  0  0  0
   29.7650   -6.9240    0.0000 C   0  0
   29.7650   -8.5740    0.0000 O   0  0
   29.0500   -7.3360    0.0000 O   0  0
   29.7650   -9.3990    0.0000 P   0  0
   30.5900   -9.3990    0.0000 O   0  0
   28.9400   -9.3990    0.0000 O   0  0
   31.1940   -6.9240    0.0000 O   0  0
   22.6200  -11.0490    0.0000 C   0  0
   21.9060  -10.6360    0.0000 C   0  0
   21.9060   -9.8110    0.0000 C   0  0
   21.1910   -9.3990    0.0000 C   0  0
   21.1910   -8.5740    0.0000 C   0  0
   20.4770   -8.1610    0.0000 C   0  0
   20.4770   -7.3360    0.0000 C   0  0
   21.1910   -6.9240    0.0000 C   0  0
   21.9060   -7.3360    0.0000 C   0  0
   22.6200   -6.9240    0.0000 C   0  0
   23.3350   -7.3360    0.0000 C   0  0
   24.0490   -6.9240    0.0000 C   0  0
   24.7640   -7.3360    0.0000 C   0  0
   25.4780   -6.9240    0.0000 C   0  0
   26.1920   -7.3360    0.0000 C   0  0
   26.9070   -6.9240    0.0000 C   0  0
   27.6210   -7.3360    0.0000 C   0  0
   28.3360   -6.9240    0.0000 C   0  0
   28.3360   -6.0990    0.0000 O   0  0
   34.7660   -5.6860    0.0000 C   0  0
   34.0520   -6.0990    0.0000 C   0  0
   33.3370   -5.6860    0.0000 C   0  0
   33.3370   -4.8610    0.0000 C   0  0
   32.6230   -4.4490    0.0000 C   0  0
   32.6230   -3.6240    0.0000 C   0  0
   33.3370   -3.2110    0.0000 C   0  0
   34.0520   -3.6240    0.0000 C   0  0
   34.7660   -3.2110    0.0000 C   0  0
   35.4810   -3.6240    0.0000 C   0  0
   35.4810   -4.4490    0.0000 C   0  0
   36.1950   -4.8610    0.0000 C   0  0
   36.1950   -5.6860    0.0000 C   0  0
   35.4810   -6.0990    0.0000 C   0  0
   35.4810   -6.9240    0.0000 C   0  0
   34.7660   -7.3360    0.0000 C   0  0
   34.0520   -6.9240    0.0000 C   0  0
   33.3370   -7.3360    0.0000 C   0  0
   32.6230   -6.9240    0.0000 C   0  0
   31.9080   -7.3360    0.0000 C   0  0
   31.9080   -8.1610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09832

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16496

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.2270   -3.8630    0.0000 C   0  0  1  0  0  0
   17.9420   -4.2760    0.0000 C   0  0
   18.6560   -3.8630    0.0000 C   0  0
   18.6560   -3.0380    0.0000 C   0  0
   17.9420   -2.6260    0.0000 C   0  0  2  0  0  0
   17.2270   -3.0380    0.0000 C   0  0
   16.5120   -4.2760    0.0000 O   0  0
   17.9420   -5.1010    0.0000 O   0  0
   17.9420   -1.8010    0.0000 O   0  0
   19.3700   -2.6260    0.0000 O   0  0
   19.3700   -4.2760    0.0000 O   0  0
   16.5120   -2.6260    0.0000 O   0  0
   15.7980   -6.3380    0.0000 C   0  0
   15.7980   -7.1630    0.0000 C   0  0  1  0  0  0
   15.0840   -7.5760    0.0000 C   0  0
   16.5120   -5.9260    0.0000 O   0  0
   14.3690   -7.1630    0.0000 O   0  0
   16.5120   -5.1010    0.0000 P   0  0
   15.6880   -5.1010    0.0000 O   0  0
   17.3380   -5.1010    0.0000 O   0  0
   16.5120   -7.5760    0.0000 O   0  0
   10.7970   -8.4010    0.0000 C   0  0
   10.0820   -8.8130    0.0000 C   0  0
    9.3680   -8.4010    0.0000 C   0  0
    8.6530   -8.8130    0.0000 C   0  0
    7.9390   -8.4010    0.0000 C   0  0
    7.2240   -8.8130    0.0000 C   0  0
    6.5100   -8.4010    0.0000 C   0  0
    6.5100   -7.5760    0.0000 C   0  0
    7.2240   -7.1630    0.0000 C   0  0
    7.9390   -7.5760    0.0000 C   0  0
    8.6530   -7.1630    0.0000 C   0  0
    9.3680   -7.5760    0.0000 C   0  0
   10.0820   -7.1630    0.0000 C   0  0
   10.7970   -7.5760    0.0000 C   0  0
   11.5110   -7.1630    0.0000 C   0  0
   12.2260   -7.5760    0.0000 C   0  0
   12.9400   -7.1630    0.0000 C   0  0
   13.6550   -7.5760    0.0000 C   0  0
   13.6550   -8.4010    0.0000 O   0  0
   19.3700   -5.1010    0.0000 C   0  0
   20.0850   -4.6880    0.0000 C   0  0
   20.0850   -3.8630    0.0000 C   0  0
   20.7990   -3.4510    0.0000 C   0  0
   21.5140   -3.8630    0.0000 C   0  0
   22.2280   -3.4510    0.0000 C   0  0
   22.9430   -3.8630    0.0000 C   0  0
   22.9430   -4.6880    0.0000 C   0  0
   23.6570   -5.1010    0.0000 C   0  0
   23.6570   -5.9260    0.0000 C   0  0
   22.9430   -6.3380    0.0000 C   0  0
   22.9430   -7.1630    0.0000 C   0  0
   22.2280   -7.5760    0.0000 C   0  0
   21.5140   -7.1630    0.0000 C   0  0
   20.7990   -7.5760    0.0000 C   0  0
   20.0850   -7.1630    0.0000 C   0  0
   19.3700   -7.5760    0.0000 C   0  0
   18.6560   -7.1630    0.0000 C   0  0
   17.9420   -7.5760    0.0000 C   0  0
   17.2270   -7.1630    0.0000 C   0  0
   17.2270   -6.3380    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09833

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16497

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   17.4420   -3.2970    0.0000 C   0  0  1  0  0  0
   18.1560   -3.7090    0.0000 C   0  0
   18.8700   -3.2970    0.0000 C   0  0
   18.8700   -2.4720    0.0000 C   0  0
   18.1560   -2.0590    0.0000 C   0  0  2  0  0  0
   17.4420   -2.4720    0.0000 C   0  0
   16.7270   -3.7090    0.0000 O   0  0
   18.1560   -4.5340    0.0000 O   0  0
   18.1560   -1.2340    0.0000 O   0  0
   19.5850   -2.0590    0.0000 O   0  0
   19.5850   -3.7090    0.0000 O   0  0
   16.7270   -2.0590    0.0000 O   0  0
   16.0120   -5.7720    0.0000 C   0  0
   16.0120   -6.5970    0.0000 C   0  0  1  0  0  0
   15.2980   -7.0090    0.0000 C   0  0
   16.7270   -5.3590    0.0000 O   0  0
   14.5840   -6.5970    0.0000 O   0  0
   16.7270   -4.5340    0.0000 P   0  0
   15.9020   -4.5340    0.0000 O   0  0
   17.5520   -4.5340    0.0000 O   0  0
   16.7270   -7.0090    0.0000 O   0  0
   13.1550   -9.0720    0.0000 C   0  0
   13.1550   -8.2470    0.0000 C   0  0
   12.4400   -7.8340    0.0000 C   0  0
   11.7260   -8.2470    0.0000 C   0  0
   11.0110   -7.8340    0.0000 C   0  0
   10.2970   -8.2470    0.0000 C   0  0
    9.5820   -7.8340    0.0000 C   0  0
    8.8680   -8.2470    0.0000 C   0  0
    8.1530   -7.8340    0.0000 C   0  0
    8.1530   -7.0090    0.0000 C   0  0
    8.8680   -6.5970    0.0000 C   0  0
    9.5820   -7.0090    0.0000 C   0  0
   10.2970   -6.5970    0.0000 C   0  0
   11.0110   -7.0090    0.0000 C   0  0
   11.7260   -6.5970    0.0000 C   0  0
   12.4400   -7.0090    0.0000 C   0  0
   13.1550   -6.5970    0.0000 C   0  0
   13.8690   -7.0090    0.0000 C   0  0
   13.8690   -7.8340    0.0000 O   0  0
   28.1580   -7.0090    0.0000 C   0  0
   27.4440   -6.5970    0.0000 C   0  0
   26.7300   -7.0090    0.0000 C   0  0
   26.0150   -6.5970    0.0000 C   0  0
   25.3010   -7.0090    0.0000 C   0  0
   24.5860   -6.5970    0.0000 C   0  0
   23.8720   -7.0090    0.0000 C   0  0
   23.1570   -6.5970    0.0000 C   0  0
   22.4430   -7.0090    0.0000 C   0  0
   21.7280   -6.5970    0.0000 C   0  0
   21.0140   -7.0090    0.0000 C   0  0
   20.2990   -6.5970    0.0000 C   0  0
   19.5850   -7.0090    0.0000 C   0  0
   18.8700   -6.5970    0.0000 C   0  0
   18.1560   -7.0090    0.0000 C   0  0
   17.4420   -6.5970    0.0000 C   0  0
   17.4420   -5.7720    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/16:0)

> <Source_Id>
HMDB09834

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16498

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   27.2720  -11.1130    0.0000 C   0  0  1  0  0  0
   26.5570  -10.7000    0.0000 C   0  0
   25.8430  -11.1130    0.0000 C   0  0
   25.8430  -11.9380    0.0000 C   0  0
   26.5570  -12.3500    0.0000 C   0  0  2  0  0  0
   27.2720  -11.9380    0.0000 C   0  0
   27.9860  -10.7000    0.0000 O   0  0
   26.5570   -9.8750    0.0000 O   0  0
   26.5570  -13.1750    0.0000 O   0  0
   25.1280  -12.3500    0.0000 O   0  0
   25.1280  -10.7000    0.0000 O   0  0
   27.9860  -12.3500    0.0000 O   0  0
   28.7000   -8.6380    0.0000 C   0  0
   28.7000   -7.8130    0.0000 C   0  0  1  0  0  0
   27.9860   -7.4000    0.0000 C   0  0
   27.9860   -9.0500    0.0000 O   0  0
   27.2720   -7.8130    0.0000 O   0  0
   27.9860   -9.8750    0.0000 P   0  0
   28.8110   -9.8750    0.0000 O   0  0
   27.1610   -9.8750    0.0000 O   0  0
   29.4150   -7.4000    0.0000 O   0  0
   22.9850  -12.7630    0.0000 C   0  0
   22.2700  -12.3500    0.0000 C   0  0
   22.2700  -11.5250    0.0000 C   0  0
   21.5560  -11.1130    0.0000 C   0  0
   21.5560  -10.2880    0.0000 C   0  0
   20.8410   -9.8750    0.0000 C   0  0
   20.8410   -9.0500    0.0000 C   0  0
   20.1270   -8.6380    0.0000 C   0  0
   20.1270   -7.8130    0.0000 C   0  0
   20.8410   -7.4000    0.0000 C   0  0
   21.5560   -7.8130    0.0000 C   0  0
   22.2700   -7.4000    0.0000 C   0  0
   22.9850   -7.8130    0.0000 C   0  0
   23.6990   -7.4000    0.0000 C   0  0
   24.4140   -7.8130    0.0000 C   0  0
   25.1280   -7.4000    0.0000 C   0  0
   25.8430   -7.8130    0.0000 C   0  0
   26.5570   -7.4000    0.0000 C   0  0
   26.5570   -6.5750    0.0000 O   0  0
   34.4160   -3.6880    0.0000 C   0  0
   35.1310   -4.1000    0.0000 C   0  0
   35.1310   -4.9250    0.0000 C   0  0
   35.8450   -5.3380    0.0000 C   0  0
   35.8450   -6.1630    0.0000 C   0  0
   36.5600   -6.5750    0.0000 C   0  0
   36.5600   -7.4000    0.0000 C   0  0
   35.8450   -7.8130    0.0000 C   0  0
   35.1310   -7.4000    0.0000 C   0  0
   34.4160   -7.8130    0.0000 C   0  0
   33.7020   -7.4000    0.0000 C   0  0
   32.9870   -7.8130    0.0000 C   0  0
   32.2730   -7.4000    0.0000 C   0  0
   31.5580   -7.8130    0.0000 C   0  0
   30.8440   -7.4000    0.0000 C   0  0
   30.1300   -7.8130    0.0000 C   0  0
   30.1300   -8.6380    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 56  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB09835

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16499

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.4170  -11.1110    0.0000 C   0  0  1  0  0  0
   26.7020  -10.6980    0.0000 C   0  0
   25.9880  -11.1110    0.0000 C   0  0
   25.9880  -11.9360    0.0000 C   0  0
   26.7020  -12.3480    0.0000 C   0  0  2  0  0  0
   27.4170  -11.9360    0.0000 C   0  0
   28.1310  -10.6980    0.0000 O   0  0
   26.7020   -9.8730    0.0000 O   0  0
   26.7020  -13.1730    0.0000 O   0  0
   25.2730  -12.3480    0.0000 O   0  0
   25.2730  -10.6980    0.0000 O   0  0
   28.1310  -12.3480    0.0000 O   0  0
   28.8460   -8.6360    0.0000 C   0  0
   28.8460   -7.8110    0.0000 C   0  0  1  0  0  0
   28.1310   -7.3980    0.0000 C   0  0
   28.1310   -9.0480    0.0000 O   0  0
   27.4170   -7.8110    0.0000 O   0  0
   28.1310   -9.8730    0.0000 P   0  0
   28.9560   -9.8730    0.0000 O   0  0
   27.3060   -9.8730    0.0000 O   0  0
   29.5600   -7.3980    0.0000 O   0  0
   23.1300  -12.7610    0.0000 C   0  0
   22.4150  -12.3480    0.0000 C   0  0
   22.4150  -11.5230    0.0000 C   0  0
   21.7010  -11.1110    0.0000 C   0  0
   21.7010  -10.2860    0.0000 C   0  0
   20.9860   -9.8730    0.0000 C   0  0
   20.9860   -9.0480    0.0000 C   0  0
   20.2720   -8.6360    0.0000 C   0  0
   20.2720   -7.8110    0.0000 C   0  0
   20.9860   -7.3980    0.0000 C   0  0
   21.7010   -7.8110    0.0000 C   0  0
   22.4150   -7.3980    0.0000 C   0  0
   23.1300   -7.8110    0.0000 C   0  0
   23.8440   -7.3980    0.0000 C   0  0
   24.5590   -7.8110    0.0000 C   0  0
   25.2730   -7.3980    0.0000 C   0  0
   25.9880   -7.8110    0.0000 C   0  0
   26.7020   -7.3980    0.0000 C   0  0
   26.7020   -6.5730    0.0000 O   0  0
   35.9900   -3.6860    0.0000 C   0  0
   36.7050   -4.0980    0.0000 C   0  0
   36.7050   -4.9230    0.0000 C   0  0
   37.4190   -5.3360    0.0000 C   0  0
   37.4190   -6.1610    0.0000 C   0  0
   38.1340   -6.5730    0.0000 C   0  0
   38.1340   -7.3980    0.0000 C   0  0
   37.4190   -7.8110    0.0000 C   0  0
   36.7050   -7.3980    0.0000 C   0  0
   35.9900   -7.8110    0.0000 C   0  0
   35.2760   -7.3980    0.0000 C   0  0
   34.5610   -7.8110    0.0000 C   0  0
   33.8470   -7.3980    0.0000 C   0  0
   33.1320   -7.8110    0.0000 C   0  0
   32.4180   -7.3980    0.0000 C   0  0
   31.7030   -7.8110    0.0000 C   0  0
   30.9890   -7.3980    0.0000 C   0  0
   30.2740   -7.8110    0.0000 C   0  0
   30.2740   -8.6360    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB09836

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16500

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.1550  -10.9460    0.0000 C   0  0  1  0  0  0
   26.4400  -10.5330    0.0000 C   0  0
   25.7260  -10.9460    0.0000 C   0  0
   25.7260  -11.7710    0.0000 C   0  0
   26.4400  -12.1830    0.0000 C   0  0  2  0  0  0
   27.1550  -11.7710    0.0000 C   0  0
   27.8690  -10.5330    0.0000 O   0  0
   26.4400   -9.7080    0.0000 O   0  0
   26.4400  -13.0080    0.0000 O   0  0
   25.0110  -12.1830    0.0000 O   0  0
   25.0110  -10.5330    0.0000 O   0  0
   27.8690  -12.1830    0.0000 O   0  0
   28.5840   -8.4710    0.0000 C   0  0
   28.5840   -7.6460    0.0000 C   0  0  1  0  0  0
   27.8690   -7.2330    0.0000 C   0  0
   27.8690   -8.8830    0.0000 O   0  0
   27.1550   -7.6460    0.0000 O   0  0
   27.8690   -9.7080    0.0000 P   0  0
   28.6940   -9.7080    0.0000 O   0  0
   27.0440   -9.7080    0.0000 O   0  0
   29.2980   -7.2330    0.0000 O   0  0
   22.8680  -12.5960    0.0000 C   0  0
   22.1530  -12.1830    0.0000 C   0  0
   22.1530  -11.3580    0.0000 C   0  0
   21.4390  -10.9460    0.0000 C   0  0
   21.4390  -10.1210    0.0000 C   0  0
   20.7240   -9.7080    0.0000 C   0  0
   20.7240   -8.8830    0.0000 C   0  0
   20.0100   -8.4710    0.0000 C   0  0
   20.0100   -7.6460    0.0000 C   0  0
   20.7240   -7.2330    0.0000 C   0  0
   21.4390   -7.6460    0.0000 C   0  0
   22.1530   -7.2330    0.0000 C   0  0
   22.8680   -7.6460    0.0000 C   0  0
   23.5820   -7.2330    0.0000 C   0  0
   24.2970   -7.6460    0.0000 C   0  0
   25.0110   -7.2330    0.0000 C   0  0
   25.7260   -7.6460    0.0000 C   0  0
   26.4400   -7.2330    0.0000 C   0  0
   26.4400   -6.4080    0.0000 O   0  0
   33.5850   -2.2830    0.0000 C   0  0
   34.2990   -2.6960    0.0000 C   0  0
   34.2990   -3.5210    0.0000 C   0  0
   35.0140   -3.9330    0.0000 C   0  0
   35.0140   -4.7580    0.0000 C   0  0
   35.7280   -5.1710    0.0000 C   0  0
   35.7280   -5.9960    0.0000 C   0  0
   36.4430   -6.4080    0.0000 C   0  0
   36.4430   -7.2330    0.0000 C   0  0
   35.7280   -7.6460    0.0000 C   0  0
   35.0140   -7.2330    0.0000 C   0  0
   34.2990   -7.6460    0.0000 C   0  0
   33.5850   -7.2330    0.0000 C   0  0
   32.8700   -7.6460    0.0000 C   0  0
   32.1560   -7.2330    0.0000 C   0  0
   31.4420   -7.6460    0.0000 C   0  0
   30.7270   -7.2330    0.0000 C   0  0
   30.0120   -7.6460    0.0000 C   0  0
   30.0120   -8.4710    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/18:1(9Z))
LMGP06010009

> <Source_Id>
HMDB09837
LMGP06010009

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16501

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.2500  -11.0700    0.0000 C   0  0  1  0  0  0
   26.5350  -10.6570    0.0000 C   0  0
   25.8210  -11.0700    0.0000 C   0  0
   25.8210  -11.8940    0.0000 C   0  0
   26.5350  -12.3070    0.0000 C   0  0  2  0  0  0
   27.2500  -11.8940    0.0000 C   0  0
   27.9640  -10.6570    0.0000 O   0  0
   26.5350   -9.8320    0.0000 O   0  0
   26.5350  -13.1320    0.0000 O   0  0
   25.1060  -12.3070    0.0000 O   0  0
   25.1060  -10.6570    0.0000 O   0  0
   27.9640  -12.3070    0.0000 O   0  0
   28.6790   -8.5940    0.0000 C   0  0
   28.6790   -7.7700    0.0000 C   0  0  1  0  0  0
   27.9640   -7.3570    0.0000 C   0  0
   27.9640   -9.0070    0.0000 O   0  0
   27.2500   -7.7700    0.0000 O   0  0
   27.9640   -9.8320    0.0000 P   0  0
   28.7890   -9.8320    0.0000 O   0  0
   27.1390   -9.8320    0.0000 O   0  0
   29.3930   -7.3570    0.0000 O   0  0
   22.9630  -12.7200    0.0000 C   0  0
   22.2490  -12.3070    0.0000 C   0  0
   22.2490  -11.4820    0.0000 C   0  0
   21.5340  -11.0700    0.0000 C   0  0
   21.5340  -10.2440    0.0000 C   0  0
   20.8200   -9.8320    0.0000 C   0  0
   20.8200   -9.0070    0.0000 C   0  0
   20.1050   -8.5940    0.0000 C   0  0
   20.1050   -7.7700    0.0000 C   0  0
   20.8200   -7.3570    0.0000 C   0  0
   21.5340   -7.7700    0.0000 C   0  0
   22.2490   -7.3570    0.0000 C   0  0
   22.9630   -7.7700    0.0000 C   0  0
   23.6780   -7.3570    0.0000 C   0  0
   24.3920   -7.7700    0.0000 C   0  0
   25.1060   -7.3570    0.0000 C   0  0
   25.8210   -7.7700    0.0000 C   0  0
   26.5350   -7.3570    0.0000 C   0  0
   26.5350   -6.5320    0.0000 O   0  0
   33.6800   -4.8820    0.0000 C   0  0
   34.3950   -5.2940    0.0000 C   0  0
   35.1090   -4.8820    0.0000 C   0  0
   35.8240   -5.2940    0.0000 C   0  0
   36.5380   -4.8820    0.0000 C   0  0
   37.2520   -5.2940    0.0000 C   0  0
   37.2520   -6.1200    0.0000 C   0  0
   36.5380   -6.5320    0.0000 C   0  0
   36.5380   -7.3570    0.0000 C   0  0
   35.8240   -7.7700    0.0000 C   0  0
   35.1090   -7.3570    0.0000 C   0  0
   34.3950   -7.7700    0.0000 C   0  0
   33.6800   -7.3570    0.0000 C   0  0
   32.9660   -7.7700    0.0000 C   0  0
   32.2510   -7.3570    0.0000 C   0  0
   31.5370   -7.7700    0.0000 C   0  0
   30.8220   -7.3570    0.0000 C   0  0
   30.1080   -7.7700    0.0000 C   0  0
   30.1080   -8.5940    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09838

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16502

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.6400   -3.7340    0.0000 C   0  0  1  0  0  0
   18.3550   -4.1460    0.0000 C   0  0
   19.0690   -3.7340    0.0000 C   0  0
   19.0690   -2.9090    0.0000 C   0  0
   18.3550   -2.4960    0.0000 C   0  0  2  0  0  0
   17.6400   -2.9090    0.0000 C   0  0
   16.9260   -4.1460    0.0000 O   0  0
   18.3550   -4.9710    0.0000 O   0  0
   18.3550   -1.6710    0.0000 O   0  0
   19.7840   -2.4960    0.0000 O   0  0
   19.7840   -4.1460    0.0000 O   0  0
   16.9260   -2.4960    0.0000 O   0  0
   16.2110   -6.2090    0.0000 C   0  0
   16.2110   -7.0340    0.0000 C   0  0  1  0  0  0
   15.4970   -7.4460    0.0000 C   0  0
   16.9260   -5.7960    0.0000 O   0  0
   14.7820   -7.0340    0.0000 O   0  0
   16.9260   -4.9710    0.0000 P   0  0
   16.1010   -4.9710    0.0000 O   0  0
   17.7510   -4.9710    0.0000 O   0  0
   16.9260   -7.4460    0.0000 O   0  0
   13.3530   -9.5090    0.0000 C   0  0
   13.3530   -8.6840    0.0000 C   0  0
   12.6390   -8.2710    0.0000 C   0  0
   11.9240   -8.6840    0.0000 C   0  0
   11.2100   -8.2710    0.0000 C   0  0
   10.4960   -8.6840    0.0000 C   0  0
    9.7810   -8.2710    0.0000 C   0  0
    9.0670   -8.6840    0.0000 C   0  0
    8.3520   -8.2710    0.0000 C   0  0
    8.3520   -7.4460    0.0000 C   0  0
    9.0670   -7.0340    0.0000 C   0  0
    9.7810   -7.4460    0.0000 C   0  0
   10.4960   -7.0340    0.0000 C   0  0
   11.2100   -7.4460    0.0000 C   0  0
   11.9240   -7.0340    0.0000 C   0  0
   12.6390   -7.4460    0.0000 C   0  0
   13.3530   -7.0340    0.0000 C   0  0
   14.0680   -7.4460    0.0000 C   0  0
   14.0680   -8.2710    0.0000 O   0  0
   19.0690   -6.2090    0.0000 C   0  0
   19.7840   -5.7960    0.0000 C   0  0
   19.7840   -4.9710    0.0000 C   0  0
   20.4980   -4.5590    0.0000 C   0  0
   20.4980   -3.7340    0.0000 C   0  0
   21.2130   -3.3210    0.0000 C   0  0
   21.9270   -3.7340    0.0000 C   0  0
   21.9270   -4.5590    0.0000 C   0  0
   22.6420   -4.9710    0.0000 C   0  0
   22.6420   -5.7960    0.0000 C   0  0
   21.9270   -6.2090    0.0000 C   0  0
   21.9270   -7.0340    0.0000 C   0  0
   21.2130   -7.4460    0.0000 C   0  0
   20.4980   -7.0340    0.0000 C   0  0
   19.7840   -7.4460    0.0000 C   0  0
   19.0690   -7.0340    0.0000 C   0  0
   18.3550   -7.4460    0.0000 C   0  0
   17.6400   -7.0340    0.0000 C   0  0
   17.6400   -6.2090    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09839

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16503

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.2980  -10.9940    0.0000 C   0  0  1  0  0  0
   26.5830  -10.5810    0.0000 C   0  0
   25.8690  -10.9940    0.0000 C   0  0
   25.8690  -11.8190    0.0000 C   0  0
   26.5830  -12.2310    0.0000 C   0  0  2  0  0  0
   27.2980  -11.8190    0.0000 C   0  0
   28.0120  -10.5810    0.0000 O   0  0
   26.5830   -9.7560    0.0000 O   0  0
   26.5830  -13.0560    0.0000 O   0  0
   25.1540  -12.2310    0.0000 O   0  0
   25.1540  -10.5810    0.0000 O   0  0
   28.0120  -12.2310    0.0000 O   0  0
   28.7260   -8.5190    0.0000 C   0  0
   28.7260   -7.6940    0.0000 C   0  0  1  0  0  0
   28.0120   -7.2810    0.0000 C   0  0
   28.0120   -8.9310    0.0000 O   0  0
   27.2980   -7.6940    0.0000 O   0  0
   28.0120   -9.7560    0.0000 P   0  0
   28.8370   -9.7560    0.0000 O   0  0
   27.1870   -9.7560    0.0000 O   0  0
   29.4410   -7.2810    0.0000 O   0  0
   23.0110  -12.6440    0.0000 C   0  0
   22.2960  -12.2310    0.0000 C   0  0
   22.2960  -11.4060    0.0000 C   0  0
   21.5820  -10.9940    0.0000 C   0  0
   21.5820  -10.1690    0.0000 C   0  0
   20.8670   -9.7560    0.0000 C   0  0
   20.8670   -8.9310    0.0000 C   0  0
   20.1530   -8.5190    0.0000 C   0  0
   20.1530   -7.6940    0.0000 C   0  0
   20.8670   -7.2810    0.0000 C   0  0
   21.5820   -7.6940    0.0000 C   0  0
   22.2960   -7.2810    0.0000 C   0  0
   23.0110   -7.6940    0.0000 C   0  0
   23.7250   -7.2810    0.0000 C   0  0
   24.4400   -7.6940    0.0000 C   0  0
   25.1540   -7.2810    0.0000 C   0  0
   25.8690   -7.6940    0.0000 C   0  0
   26.5830   -7.2810    0.0000 C   0  0
   26.5830   -6.4560    0.0000 O   0  0
   34.4420   -3.5690    0.0000 C   0  0
   35.1570   -3.9810    0.0000 C   0  0
   35.8710   -3.5690    0.0000 C   0  0
   36.5860   -3.9810    0.0000 C   0  0
   36.5860   -4.8060    0.0000 C   0  0
   37.3000   -5.2190    0.0000 C   0  0
   37.3000   -6.0440    0.0000 C   0  0
   36.5860   -6.4560    0.0000 C   0  0
   36.5860   -7.2810    0.0000 C   0  0
   35.8710   -7.6940    0.0000 C   0  0
   35.1570   -7.2810    0.0000 C   0  0
   34.4420   -7.6940    0.0000 C   0  0
   33.7280   -7.2810    0.0000 C   0  0
   33.0130   -7.6940    0.0000 C   0  0
   32.2990   -7.2810    0.0000 C   0  0
   31.5840   -7.6940    0.0000 C   0  0
   30.8700   -7.2810    0.0000 C   0  0
   30.1550   -7.6940    0.0000 C   0  0
   30.1550   -8.5190    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09840

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16504

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.2990  -10.9490    0.0000 C   0  0  1  0  0  0
   26.5840  -10.5370    0.0000 C   0  0
   25.8700  -10.9490    0.0000 C   0  0
   25.8700  -11.7740    0.0000 C   0  0
   26.5840  -12.1870    0.0000 C   0  0  2  0  0  0
   27.2990  -11.7740    0.0000 C   0  0
   28.0130  -10.5370    0.0000 O   0  0
   26.5840   -9.7120    0.0000 O   0  0
   26.5840  -13.0120    0.0000 O   0  0
   25.1550  -12.1870    0.0000 O   0  0
   25.1550  -10.5370    0.0000 O   0  0
   28.0130  -12.1870    0.0000 O   0  0
   28.7280   -8.4740    0.0000 C   0  0
   28.7280   -7.6490    0.0000 C   0  0  1  0  0  0
   28.0130   -7.2370    0.0000 C   0  0
   28.0130   -8.8870    0.0000 O   0  0
   27.2990   -7.6490    0.0000 O   0  0
   28.0130   -9.7120    0.0000 P   0  0
   28.8380   -9.7120    0.0000 O   0  0
   27.1880   -9.7120    0.0000 O   0  0
   29.4420   -7.2370    0.0000 O   0  0
   23.0120  -12.5990    0.0000 C   0  0
   22.2970  -12.1870    0.0000 C   0  0
   22.2970  -11.3620    0.0000 C   0  0
   21.5830  -10.9490    0.0000 C   0  0
   21.5830  -10.1240    0.0000 C   0  0
   20.8680   -9.7120    0.0000 C   0  0
   20.8680   -8.8870    0.0000 C   0  0
   20.1540   -8.4740    0.0000 C   0  0
   20.1540   -7.6490    0.0000 C   0  0
   20.8680   -7.2370    0.0000 C   0  0
   21.5830   -7.6490    0.0000 C   0  0
   22.2970   -7.2370    0.0000 C   0  0
   23.0120   -7.6490    0.0000 C   0  0
   23.7260   -7.2370    0.0000 C   0  0
   24.4410   -7.6490    0.0000 C   0  0
   25.1550   -7.2370    0.0000 C   0  0
   25.8700   -7.6490    0.0000 C   0  0
   26.5840   -7.2370    0.0000 C   0  0
   26.5840   -6.4120    0.0000 O   0  0
   35.1580   -2.2870    0.0000 C   0  0
   35.8720   -2.6990    0.0000 C   0  0
   35.8720   -3.5240    0.0000 C   0  0
   36.5870   -3.9370    0.0000 C   0  0
   36.5870   -4.7620    0.0000 C   0  0
   37.3010   -5.1740    0.0000 C   0  0
   37.3010   -5.9990    0.0000 C   0  0
   38.0160   -6.4120    0.0000 C   0  0
   38.0160   -7.2370    0.0000 C   0  0
   37.3010   -7.6490    0.0000 C   0  0
   36.5870   -7.2370    0.0000 C   0  0
   35.8720   -7.6490    0.0000 C   0  0
   35.1580   -7.2370    0.0000 C   0  0
   34.4430   -7.6490    0.0000 C   0  0
   33.7290   -7.2370    0.0000 C   0  0
   33.0140   -7.6490    0.0000 C   0  0
   32.3000   -7.2370    0.0000 C   0  0
   31.5860   -7.6490    0.0000 C   0  0
   30.8710   -7.2370    0.0000 C   0  0
   30.1570   -7.6490    0.0000 C   0  0
   30.1570   -8.4740    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB09841

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16505

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   26.3310  -10.3970    0.0000 C   0  0  1  0  0  0
   25.6160   -9.9840    0.0000 C   0  0
   24.9020  -10.3970    0.0000 C   0  0
   24.9020  -11.2220    0.0000 C   0  0
   25.6160  -11.6340    0.0000 C   0  0  2  0  0  0
   26.3310  -11.2220    0.0000 C   0  0
   27.0450   -9.9840    0.0000 O   0  0
   25.6160   -9.1590    0.0000 O   0  0
   25.6160  -12.4590    0.0000 O   0  0
   24.1870  -11.6340    0.0000 O   0  0
   24.1870   -9.9840    0.0000 O   0  0
   27.0450  -11.6340    0.0000 O   0  0
   27.7600   -7.9220    0.0000 C   0  0
   27.7600   -7.0970    0.0000 C   0  0  1  0  0  0
   27.0450   -6.6840    0.0000 C   0  0
   27.0450   -8.3340    0.0000 O   0  0
   26.3310   -7.0970    0.0000 O   0  0
   27.0450   -9.1590    0.0000 P   0  0
   27.8700   -9.1590    0.0000 O   0  0
   26.2200   -9.1590    0.0000 O   0  0
   28.4740   -6.6840    0.0000 O   0  0
   22.0440  -12.0470    0.0000 C   0  0
   21.3300  -11.6340    0.0000 C   0  0
   21.3300  -10.8090    0.0000 C   0  0
   20.6150  -10.3970    0.0000 C   0  0
   20.6150   -9.5720    0.0000 C   0  0
   19.9000   -9.1590    0.0000 C   0  0
   19.9000   -8.3340    0.0000 C   0  0
   19.1860   -7.9220    0.0000 C   0  0
   19.1860   -7.0970    0.0000 C   0  0
   19.9000   -6.6840    0.0000 C   0  0
   20.6150   -7.0970    0.0000 C   0  0
   21.3300   -6.6840    0.0000 C   0  0
   22.0440   -7.0970    0.0000 C   0  0
   22.7580   -6.6840    0.0000 C   0  0
   23.4730   -7.0970    0.0000 C   0  0
   24.1870   -6.6840    0.0000 C   0  0
   24.9020   -7.0970    0.0000 C   0  0
   25.6160   -6.6840    0.0000 C   0  0
   25.6160   -5.8590    0.0000 O   0  0
   28.4740    0.7410    0.0000 C   0  0
   29.1890    0.3280    0.0000 C   0  0
   29.1890   -0.4970    0.0000 C   0  0
   29.9030   -0.9090    0.0000 C   0  0
   29.9030   -1.7340    0.0000 C   0  0
   30.6180   -2.1470    0.0000 C   0  0
   30.6180   -2.9720    0.0000 C   0  0
   31.3320   -3.3840    0.0000 C   0  0
   32.0460   -2.9720    0.0000 C   0  0
   32.7610   -3.3840    0.0000 C   0  0
   32.7610   -4.2090    0.0000 C   0  0
   33.4760   -4.6220    0.0000 C   0  0
   33.4760   -5.4470    0.0000 C   0  0
   32.7610   -5.8590    0.0000 C   0  0
   32.7610   -6.6840    0.0000 C   0  0
   32.0460   -7.0970    0.0000 C   0  0
   31.3320   -6.6840    0.0000 C   0  0
   30.6180   -7.0970    0.0000 C   0  0
   29.9030   -6.6840    0.0000 C   0  0
   29.1890   -7.0970    0.0000 C   0  0
   29.1890   -7.9220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09842

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16506

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.8240   -3.7300    0.0000 C   0  0  1  0  0  0
   17.5380   -4.1430    0.0000 C   0  0
   18.2530   -3.7300    0.0000 C   0  0
   18.2530   -2.9050    0.0000 C   0  0
   17.5380   -2.4930    0.0000 C   0  0  2  0  0  0
   16.8240   -2.9050    0.0000 C   0  0
   16.1090   -4.1430    0.0000 O   0  0
   17.5380   -4.9680    0.0000 O   0  0
   17.5380   -1.6680    0.0000 O   0  0
   18.9670   -2.4930    0.0000 O   0  0
   18.9670   -4.1430    0.0000 O   0  0
   16.1090   -2.4930    0.0000 O   0  0
   15.3950   -6.2050    0.0000 C   0  0
   15.3950   -7.0300    0.0000 C   0  0  1  0  0  0
   14.6800   -7.4430    0.0000 C   0  0
   16.1090   -5.7930    0.0000 O   0  0
   13.9660   -7.0300    0.0000 O   0  0
   16.1090   -4.9680    0.0000 P   0  0
   15.2840   -4.9680    0.0000 O   0  0
   16.9340   -4.9680    0.0000 O   0  0
   16.1090   -7.4430    0.0000 O   0  0
   12.5370   -9.5050    0.0000 C   0  0
   12.5370   -8.6800    0.0000 C   0  0
   11.8220   -8.2680    0.0000 C   0  0
   11.1080   -8.6800    0.0000 C   0  0
   10.3930   -8.2680    0.0000 C   0  0
    9.6790   -8.6800    0.0000 C   0  0
    8.9640   -8.2680    0.0000 C   0  0
    8.2500   -8.6800    0.0000 C   0  0
    7.5360   -8.2680    0.0000 C   0  0
    7.5360   -7.4430    0.0000 C   0  0
    8.2500   -7.0300    0.0000 C   0  0
    8.9640   -7.4430    0.0000 C   0  0
    9.6790   -7.0300    0.0000 C   0  0
   10.3930   -7.4430    0.0000 C   0  0
   11.1080   -7.0300    0.0000 C   0  0
   11.8220   -7.4430    0.0000 C   0  0
   12.5370   -7.0300    0.0000 C   0  0
   13.2510   -7.4430    0.0000 C   0  0
   13.2510   -8.2680    0.0000 O   0  0
   19.6820   -6.2050    0.0000 C   0  0
   20.3960   -5.7930    0.0000 C   0  0
   20.3960   -4.9680    0.0000 C   0  0
   21.1100   -4.5550    0.0000 C   0  0
   21.1100   -3.7300    0.0000 C   0  0
   21.8250   -3.3180    0.0000 C   0  0
   22.5390   -3.7300    0.0000 C   0  0
   22.5390   -4.5550    0.0000 C   0  0
   23.2540   -4.9680    0.0000 C   0  0
   23.2540   -5.7930    0.0000 C   0  0
   22.5390   -6.2050    0.0000 C   0  0
   22.5390   -7.0300    0.0000 C   0  0
   21.8250   -7.4430    0.0000 C   0  0
   21.1100   -7.0300    0.0000 C   0  0
   20.3960   -7.4430    0.0000 C   0  0
   19.6820   -7.0300    0.0000 C   0  0
   18.9670   -7.4430    0.0000 C   0  0
   18.2530   -7.0300    0.0000 C   0  0
   17.5380   -7.4430    0.0000 C   0  0
   16.8240   -7.0300    0.0000 C   0  0
   16.8240   -6.2050    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09843

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16507

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   26.4460  -10.7960    0.0000 C   0  0  1  0  0  0
   25.7320  -10.3840    0.0000 C   0  0
   25.0170  -10.7960    0.0000 C   0  0
   25.0170  -11.6210    0.0000 C   0  0
   25.7320  -12.0340    0.0000 C   0  0  2  0  0  0
   26.4460  -11.6210    0.0000 C   0  0
   27.1600  -10.3840    0.0000 O   0  0
   25.7320   -9.5590    0.0000 O   0  0
   25.7320  -12.8590    0.0000 O   0  0
   24.3030  -12.0340    0.0000 O   0  0
   24.3030  -10.3840    0.0000 O   0  0
   27.1600  -12.0340    0.0000 O   0  0
   27.8750   -8.3210    0.0000 C   0  0
   27.8750   -7.4960    0.0000 C   0  0  1  0  0  0
   27.1600   -7.0840    0.0000 C   0  0
   27.1600   -8.7340    0.0000 O   0  0
   26.4460   -7.4960    0.0000 O   0  0
   27.1600   -9.5590    0.0000 P   0  0
   27.9860   -9.5590    0.0000 O   0  0
   26.3360   -9.5590    0.0000 O   0  0
   28.5890   -7.0840    0.0000 O   0  0
   22.1590  -12.4460    0.0000 C   0  0
   21.4450  -12.0340    0.0000 C   0  0
   21.4450  -11.2090    0.0000 C   0  0
   20.7300  -10.7960    0.0000 C   0  0
   20.7300   -9.9710    0.0000 C   0  0
   20.0160   -9.5590    0.0000 C   0  0
   20.0160   -8.7340    0.0000 C   0  0
   19.3010   -8.3210    0.0000 C   0  0
   19.3010   -7.4960    0.0000 C   0  0
   20.0160   -7.0840    0.0000 C   0  0
   20.7300   -7.4960    0.0000 C   0  0
   21.4450   -7.0840    0.0000 C   0  0
   22.1590   -7.4960    0.0000 C   0  0
   22.8740   -7.0840    0.0000 C   0  0
   23.5880   -7.4960    0.0000 C   0  0
   24.3030   -7.0840    0.0000 C   0  0
   25.0170   -7.4960    0.0000 C   0  0
   25.7320   -7.0840    0.0000 C   0  0
   25.7320   -6.2590    0.0000 O   0  0
   32.1620   -5.8460    0.0000 C   0  0
   31.4470   -6.2590    0.0000 C   0  0
   30.7330   -5.8460    0.0000 C   0  0
   30.7330   -5.0210    0.0000 C   0  0
   30.0180   -4.6090    0.0000 C   0  0
   30.0180   -3.7840    0.0000 C   0  0
   30.7330   -3.3710    0.0000 C   0  0
   31.4470   -3.7840    0.0000 C   0  0
   32.1620   -3.3710    0.0000 C   0  0
   32.8760   -3.7840    0.0000 C   0  0
   32.8760   -4.6090    0.0000 C   0  0
   33.5910   -5.0210    0.0000 C   0  0
   33.5910   -5.8460    0.0000 C   0  0
   32.8760   -6.2590    0.0000 C   0  0
   32.8760   -7.0840    0.0000 C   0  0
   32.1620   -7.4960    0.0000 C   0  0
   31.4470   -7.0840    0.0000 C   0  0
   30.7330   -7.4960    0.0000 C   0  0
   30.0180   -7.0840    0.0000 C   0  0
   29.3040   -7.4960    0.0000 C   0  0
   29.3040   -8.3210    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09844

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16508

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.8860  -10.1240    0.0000 C   0  0  1  0  0  0
   27.1720   -9.7120    0.0000 C   0  0
   26.4580  -10.1240    0.0000 C   0  0
   26.4580  -10.9490    0.0000 C   0  0
   27.1720  -11.3620    0.0000 C   0  0  2  0  0  0
   27.8860  -10.9490    0.0000 C   0  0
   28.6010   -9.7120    0.0000 O   0  0
   27.1720   -8.8870    0.0000 O   0  0
   27.1720  -12.1870    0.0000 O   0  0
   25.7430  -11.3620    0.0000 O   0  0
   25.7430   -9.7120    0.0000 O   0  0
   28.6010  -11.3620    0.0000 O   0  0
   29.3150   -7.6490    0.0000 C   0  0
   29.3150   -6.8240    0.0000 C   0  0  1  0  0  0
   28.6010   -6.4120    0.0000 C   0  0
   28.6010   -8.0620    0.0000 O   0  0
   27.8860   -6.8240    0.0000 O   0  0
   28.6010   -8.8870    0.0000 P   0  0
   29.4260   -8.8870    0.0000 O   0  0
   27.7760   -8.8870    0.0000 O   0  0
   30.0300   -6.4120    0.0000 O   0  0
   31.4590   -3.9370    0.0000 C   0  0
   30.7440   -4.3490    0.0000 C   0  0
   30.7440   -5.1740    0.0000 C   0  0
   31.4590   -5.5870    0.0000 C   0  0
   32.1730   -5.1740    0.0000 C   0  0
   32.1730   -4.3490    0.0000 C   0  0
   32.8880   -3.9370    0.0000 C   0  0
   33.6020   -4.3490    0.0000 C   0  0
   34.3170   -3.9370    0.0000 C   0  0
   35.0310   -4.3490    0.0000 C   0  0
   35.0310   -5.1740    0.0000 C   0  0
   35.7460   -5.5870    0.0000 C   0  0
   35.7460   -6.4120    0.0000 C   0  0
   35.0310   -6.8240    0.0000 C   0  0
   34.3170   -6.4120    0.0000 C   0  0
   33.6020   -6.8240    0.0000 C   0  0
   32.8880   -6.4120    0.0000 C   0  0
   32.1730   -6.8240    0.0000 C   0  0
   31.4590   -6.4120    0.0000 C   0  0
   30.7440   -6.8240    0.0000 C   0  0
   30.7440   -7.6490    0.0000 O   0  0
   23.6000  -11.7740    0.0000 C   0  0
   22.8850  -11.3620    0.0000 C   0  0
   22.8850  -10.5370    0.0000 C   0  0
   22.1710  -10.1240    0.0000 C   0  0
   22.1710   -9.2990    0.0000 C   0  0
   21.4560   -8.8870    0.0000 C   0  0
   21.4560   -8.0620    0.0000 C   0  0
   20.7420   -7.6490    0.0000 C   0  0
   20.7420   -6.8240    0.0000 C   0  0
   21.4560   -6.4120    0.0000 C   0  0
   22.1710   -6.8240    0.0000 C   0  0
   22.8850   -6.4120    0.0000 C   0  0
   23.6000   -6.8240    0.0000 C   0  0
   24.3140   -6.4120    0.0000 C   0  0
   25.0290   -6.8240    0.0000 C   0  0
   25.7430   -6.4120    0.0000 C   0  0
   26.4580   -6.8240    0.0000 C   0  0
   27.1720   -6.4120    0.0000 C   0  0
   27.1720   -5.5870    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 60  1  0
 18 19  1  0
 18 20  2  0
 21 41  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09845

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16509

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   29.0210   -9.9770    0.0000 C   0  0  1  0  0  0
   28.3060   -9.5640    0.0000 C   0  0
   27.5920   -9.9770    0.0000 C   0  0
   27.5920  -10.8020    0.0000 C   0  0
   28.3060  -11.2140    0.0000 C   0  0  2  0  0  0
   29.0210  -10.8020    0.0000 C   0  0
   29.7350   -9.5640    0.0000 O   0  0
   28.3060   -8.7390    0.0000 O   0  0
   28.3060  -12.0390    0.0000 O   0  0
   26.8770  -11.2140    0.0000 O   0  0
   26.8770   -9.5640    0.0000 O   0  0
   29.7350  -11.2140    0.0000 O   0  0
   30.4500   -7.5020    0.0000 C   0  0
   30.4500   -6.6770    0.0000 C   0  0  1  0  0  0
   29.7350   -6.2640    0.0000 C   0  0
   29.7350   -7.9140    0.0000 O   0  0
   29.0210   -6.6770    0.0000 O   0  0
   29.7350   -8.7390    0.0000 P   0  0
   30.5600   -8.7390    0.0000 O   0  0
   28.9100   -8.7390    0.0000 O   0  0
   31.1640   -6.2640    0.0000 O   0  0
   42.5960   -6.2640    0.0000 C   0  0
   41.8810   -6.6770    0.0000 C   0  0
   41.1670   -6.2640    0.0000 C   0  0
   40.4520   -6.6770    0.0000 C   0  0
   39.7380   -6.2640    0.0000 C   0  0
   39.0230   -6.6770    0.0000 C   0  0
   38.3090   -6.2640    0.0000 C   0  0
   37.5940   -6.6770    0.0000 C   0  0
   36.8800   -6.2640    0.0000 C   0  0
   36.1650   -6.6770    0.0000 C   0  0
   35.4510   -6.2640    0.0000 C   0  0
   34.7360   -6.6770    0.0000 C   0  0
   34.0220   -6.2640    0.0000 C   0  0
   33.3080   -6.6770    0.0000 C   0  0
   32.5930   -6.2640    0.0000 C   0  0
   31.8790   -6.6770    0.0000 C   0  0
   31.8790   -7.5020    0.0000 O   0  0
   24.7340   -9.1520    0.0000 C   0  0
   24.0190   -8.7390    0.0000 C   0  0
   23.3050   -9.1520    0.0000 C   0  0
   22.5900   -8.7390    0.0000 C   0  0
   21.8760   -9.1520    0.0000 C   0  0
   21.1620   -8.7390    0.0000 C   0  0
   21.1620   -7.9140    0.0000 C   0  0
   21.8760   -7.5020    0.0000 C   0  0
   21.8760   -6.6770    0.0000 C   0  0
   22.5900   -6.2640    0.0000 C   0  0
   23.3050   -6.6770    0.0000 C   0  0
   24.0190   -6.2640    0.0000 C   0  0
   24.7340   -6.6770    0.0000 C   0  0
   25.4480   -6.2640    0.0000 C   0  0
   26.1630   -6.6770    0.0000 C   0  0
   26.8770   -6.2640    0.0000 C   0  0
   27.5920   -6.6770    0.0000 C   0  0
   28.3060   -6.2640    0.0000 C   0  0
   28.3060   -5.4390    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 56  1  0
 18 19  1  0
 18 20  2  0
 21 37  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB09846

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16510

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   16.8680   -2.6690    0.0000 C   0  0  1  0  0  0
   17.5820   -3.0820    0.0000 C   0  0
   18.2970   -2.6690    0.0000 C   0  0
   18.2970   -1.8440    0.0000 C   0  0
   17.5820   -1.4320    0.0000 C   0  0  2  0  0  0
   16.8680   -1.8440    0.0000 C   0  0
   16.1530   -3.0820    0.0000 O   0  0
   17.5820   -3.9070    0.0000 O   0  0
   17.5820   -0.6070    0.0000 O   0  0
   19.0110   -1.4320    0.0000 O   0  0
   19.0110   -3.0820    0.0000 O   0  0
   16.1530   -1.4320    0.0000 O   0  0
   15.4390   -5.1440    0.0000 C   0  0
   15.4390   -5.9690    0.0000 C   0  0  1  0  0  0
   14.7240   -6.3820    0.0000 C   0  0
   16.1530   -4.7320    0.0000 O   0  0
   14.0100   -5.9690    0.0000 O   0  0
   16.1530   -3.9070    0.0000 P   0  0
   15.3280   -3.9070    0.0000 O   0  0
   16.9780   -3.9070    0.0000 O   0  0
   16.1530   -6.3820    0.0000 O   0  0
   11.1520  -10.9190    0.0000 C   0  0
   11.1520  -10.0940    0.0000 C   0  0
   10.4380   -9.6820    0.0000 C   0  0
   10.4380   -8.8570    0.0000 C   0  0
    9.7230   -8.4440    0.0000 C   0  0
    9.0090   -8.8570    0.0000 C   0  0
    8.2940   -8.4440    0.0000 C   0  0
    8.2940   -7.6190    0.0000 C   0  0
    7.5800   -7.2070    0.0000 C   0  0
    7.5800   -6.3820    0.0000 C   0  0
    8.2940   -5.9690    0.0000 C   0  0
    9.0090   -6.3820    0.0000 C   0  0
    9.7230   -5.9690    0.0000 C   0  0
   10.4380   -6.3820    0.0000 C   0  0
   11.1520   -5.9690    0.0000 C   0  0
   11.8660   -6.3820    0.0000 C   0  0
   12.5810   -5.9690    0.0000 C   0  0
   13.2950   -6.3820    0.0000 C   0  0
   13.2950   -7.2070    0.0000 O   0  0
   29.0140   -6.3820    0.0000 C   0  0
   28.2990   -5.9690    0.0000 C   0  0
   27.5850   -6.3820    0.0000 C   0  0
   26.8700   -5.9690    0.0000 C   0  0
   26.1560   -6.3820    0.0000 C   0  0
   25.4410   -5.9690    0.0000 C   0  0
   24.7270   -6.3820    0.0000 C   0  0
   24.0120   -5.9690    0.0000 C   0  0
   23.2980   -6.3820    0.0000 C   0  0
   22.5840   -5.9690    0.0000 C   0  0
   21.8690   -6.3820    0.0000 C   0  0
   21.1550   -5.9690    0.0000 C   0  0
   20.4400   -6.3820    0.0000 C   0  0
   19.7260   -5.9690    0.0000 C   0  0
   19.0110   -6.3820    0.0000 C   0  0
   18.2970   -5.9690    0.0000 C   0  0
   17.5820   -6.3820    0.0000 C   0  0
   16.8680   -5.9690    0.0000 C   0  0
   16.8680   -5.1440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB09847

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16511

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.3700  -10.5550    0.0000 C   0  0  1  0  0  0
   26.6560  -10.1420    0.0000 C   0  0
   25.9420  -10.5550    0.0000 C   0  0
   25.9420  -11.3800    0.0000 C   0  0
   26.6560  -11.7920    0.0000 C   0  0  2  0  0  0
   27.3700  -11.3800    0.0000 C   0  0
   28.0850  -10.1420    0.0000 O   0  0
   26.6560   -9.3170    0.0000 O   0  0
   26.6560  -12.6170    0.0000 O   0  0
   25.2270  -11.7920    0.0000 O   0  0
   25.2270  -10.1420    0.0000 O   0  0
   28.0850  -11.7920    0.0000 O   0  0
   28.7990   -8.0800    0.0000 C   0  0
   28.7990   -7.2550    0.0000 C   0  0  1  0  0  0
   28.0850   -6.8420    0.0000 C   0  0
   28.0850   -8.4920    0.0000 O   0  0
   27.3700   -7.2550    0.0000 O   0  0
   28.0850   -9.3170    0.0000 P   0  0
   28.9100   -9.3170    0.0000 O   0  0
   27.2600   -9.3170    0.0000 O   0  0
   29.5140   -6.8420    0.0000 O   0  0
   23.0840   -9.7300    0.0000 C   0  0
   22.3690   -9.3170    0.0000 C   0  0
   21.6550   -9.7300    0.0000 C   0  0
   20.9400   -9.3170    0.0000 C   0  0
   20.2260   -9.7300    0.0000 C   0  0
   19.5110   -9.3170    0.0000 C   0  0
   19.5110   -8.4920    0.0000 C   0  0
   20.2260   -8.0800    0.0000 C   0  0
   20.2260   -7.2550    0.0000 C   0  0
   20.9400   -6.8420    0.0000 C   0  0
   21.6550   -7.2550    0.0000 C   0  0
   22.3690   -6.8420    0.0000 C   0  0
   23.0840   -7.2550    0.0000 C   0  0
   23.7980   -6.8420    0.0000 C   0  0
   24.5130   -7.2550    0.0000 C   0  0
   25.2270   -6.8420    0.0000 C   0  0
   25.9420   -7.2550    0.0000 C   0  0
   26.6560   -6.8420    0.0000 C   0  0
   26.6560   -6.0170    0.0000 O   0  0
   35.9440   -3.1300    0.0000 C   0  0
   36.6590   -3.5420    0.0000 C   0  0
   36.6590   -4.3670    0.0000 C   0  0
   37.3730   -4.7800    0.0000 C   0  0
   37.3730   -5.6050    0.0000 C   0  0
   38.0880   -6.0170    0.0000 C   0  0
   38.0880   -6.8420    0.0000 C   0  0
   37.3730   -7.2550    0.0000 C   0  0
   36.6590   -6.8420    0.0000 C   0  0
   35.9440   -7.2550    0.0000 C   0  0
   35.2300   -6.8420    0.0000 C   0  0
   34.5150   -7.2550    0.0000 C   0  0
   33.8010   -6.8420    0.0000 C   0  0
   33.0860   -7.2550    0.0000 C   0  0
   32.3720   -6.8420    0.0000 C   0  0
   31.6570   -7.2550    0.0000 C   0  0
   30.9430   -6.8420    0.0000 C   0  0
   30.2280   -7.2550    0.0000 C   0  0
   30.2280   -8.0800    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB09848

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16512

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.1080  -10.3900    0.0000 C   0  0  1  0  0  0
   26.3940   -9.9770    0.0000 C   0  0
   25.6800  -10.3900    0.0000 C   0  0
   25.6800  -11.2150    0.0000 C   0  0
   26.3940  -11.6270    0.0000 C   0  0  2  0  0  0
   27.1080  -11.2150    0.0000 C   0  0
   27.8230   -9.9770    0.0000 O   0  0
   26.3940   -9.1520    0.0000 O   0  0
   26.3940  -12.4520    0.0000 O   0  0
   24.9650  -11.6270    0.0000 O   0  0
   24.9650   -9.9770    0.0000 O   0  0
   27.8230  -11.6270    0.0000 O   0  0
   28.5370   -7.9150    0.0000 C   0  0
   28.5370   -7.0900    0.0000 C   0  0  1  0  0  0
   27.8230   -6.6770    0.0000 C   0  0
   27.8230   -8.3270    0.0000 O   0  0
   27.1080   -7.0900    0.0000 O   0  0
   27.8230   -9.1520    0.0000 P   0  0
   28.6480   -9.1520    0.0000 O   0  0
   26.9980   -9.1520    0.0000 O   0  0
   29.2520   -6.6770    0.0000 O   0  0
   22.8220   -9.5650    0.0000 C   0  0
   22.1070   -9.1520    0.0000 C   0  0
   21.3930   -9.5650    0.0000 C   0  0
   20.6780   -9.1520    0.0000 C   0  0
   19.9640   -9.5650    0.0000 C   0  0
   19.2490   -9.1520    0.0000 C   0  0
   19.2490   -8.3270    0.0000 C   0  0
   19.9640   -7.9150    0.0000 C   0  0
   19.9640   -7.0900    0.0000 C   0  0
   20.6780   -6.6770    0.0000 C   0  0
   21.3930   -7.0900    0.0000 C   0  0
   22.1070   -6.6770    0.0000 C   0  0
   22.8220   -7.0900    0.0000 C   0  0
   23.5360   -6.6770    0.0000 C   0  0
   24.2510   -7.0900    0.0000 C   0  0
   24.9650   -6.6770    0.0000 C   0  0
   25.6800   -7.0900    0.0000 C   0  0
   26.3940   -6.6770    0.0000 C   0  0
   26.3940   -5.8520    0.0000 O   0  0
   33.5390   -1.7270    0.0000 C   0  0
   34.2530   -2.1400    0.0000 C   0  0
   34.2530   -2.9650    0.0000 C   0  0
   34.9680   -3.3770    0.0000 C   0  0
   34.9680   -4.2020    0.0000 C   0  0
   35.6820   -4.6150    0.0000 C   0  0
   35.6820   -5.4400    0.0000 C   0  0
   36.3970   -5.8520    0.0000 C   0  0
   36.3970   -6.6770    0.0000 C   0  0
   35.6820   -7.0900    0.0000 C   0  0
   34.9680   -6.6770    0.0000 C   0  0
   34.2530   -7.0900    0.0000 C   0  0
   33.5390   -6.6770    0.0000 C   0  0
   32.8240   -7.0900    0.0000 C   0  0
   32.1100   -6.6770    0.0000 C   0  0
   31.3950   -7.0900    0.0000 C   0  0
   30.6810   -6.6770    0.0000 C   0  0
   29.9660   -7.0900    0.0000 C   0  0
   29.9660   -7.9150    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB09849

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16513

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.2040  -10.5140    0.0000 C   0  0  1  0  0  0
   26.4890  -10.1010    0.0000 C   0  0
   25.7750  -10.5140    0.0000 C   0  0
   25.7750  -11.3390    0.0000 C   0  0
   26.4890  -11.7510    0.0000 C   0  0  2  0  0  0
   27.2040  -11.3390    0.0000 C   0  0
   27.9180  -10.1010    0.0000 O   0  0
   26.4890   -9.2760    0.0000 O   0  0
   26.4890  -12.5760    0.0000 O   0  0
   25.0600  -11.7510    0.0000 O   0  0
   25.0600  -10.1010    0.0000 O   0  0
   27.9180  -11.7510    0.0000 O   0  0
   28.6330   -8.0390    0.0000 C   0  0
   28.6330   -7.2140    0.0000 C   0  0  1  0  0  0
   27.9180   -6.8010    0.0000 C   0  0
   27.9180   -8.4510    0.0000 O   0  0
   27.2040   -7.2140    0.0000 O   0  0
   27.9180   -9.2760    0.0000 P   0  0
   28.7430   -9.2760    0.0000 O   0  0
   27.0930   -9.2760    0.0000 O   0  0
   29.3470   -6.8010    0.0000 O   0  0
   22.9170   -9.6890    0.0000 C   0  0
   22.2020   -9.2760    0.0000 C   0  0
   21.4880   -9.6890    0.0000 C   0  0
   20.7740   -9.2760    0.0000 C   0  0
   20.0590   -9.6890    0.0000 C   0  0
   19.3450   -9.2760    0.0000 C   0  0
   19.3450   -8.4510    0.0000 C   0  0
   20.0590   -8.0390    0.0000 C   0  0
   20.0590   -7.2140    0.0000 C   0  0
   20.7740   -6.8010    0.0000 C   0  0
   21.4880   -7.2140    0.0000 C   0  0
   22.2020   -6.8010    0.0000 C   0  0
   22.9170   -7.2140    0.0000 C   0  0
   23.6310   -6.8010    0.0000 C   0  0
   24.3460   -7.2140    0.0000 C   0  0
   25.0600   -6.8010    0.0000 C   0  0
   25.7750   -7.2140    0.0000 C   0  0
   26.4890   -6.8010    0.0000 C   0  0
   26.4890   -5.9760    0.0000 O   0  0
   33.6340   -4.3260    0.0000 C   0  0
   34.3480   -4.7390    0.0000 C   0  0
   35.0630   -4.3260    0.0000 C   0  0
   35.7770   -4.7390    0.0000 C   0  0
   36.4920   -4.3260    0.0000 C   0  0
   37.2060   -4.7390    0.0000 C   0  0
   37.2060   -5.5640    0.0000 C   0  0
   36.4920   -5.9760    0.0000 C   0  0
   36.4920   -6.8010    0.0000 C   0  0
   35.7770   -7.2140    0.0000 C   0  0
   35.0630   -6.8010    0.0000 C   0  0
   34.3480   -7.2140    0.0000 C   0  0
   33.6340   -6.8010    0.0000 C   0  0
   32.9200   -7.2140    0.0000 C   0  0
   32.2050   -6.8010    0.0000 C   0  0
   31.4910   -7.2140    0.0000 C   0  0
   30.7760   -6.8010    0.0000 C   0  0
   30.0620   -7.2140    0.0000 C   0  0
   30.0620   -8.0390    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09850

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16514

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.0780   -2.6860    0.0000 C   0  0  1  0  0  0
   16.7920   -3.0990    0.0000 C   0  0
   17.5070   -2.6860    0.0000 C   0  0
   17.5070   -1.8610    0.0000 C   0  0
   16.7920   -1.4490    0.0000 C   0  0  2  0  0  0
   16.0780   -1.8610    0.0000 C   0  0
   15.3630   -3.0990    0.0000 O   0  0
   16.7920   -3.9240    0.0000 O   0  0
   16.7920   -0.6240    0.0000 O   0  0
   18.2210   -1.4490    0.0000 O   0  0
   18.2210   -3.0990    0.0000 O   0  0
   15.3630   -1.4490    0.0000 O   0  0
   14.6490   -5.1610    0.0000 C   0  0
   14.6490   -5.9860    0.0000 C   0  0  1  0  0  0
   13.9340   -6.3990    0.0000 C   0  0
   15.3630   -4.7490    0.0000 O   0  0
   13.2200   -5.9860    0.0000 O   0  0
   15.3630   -3.9240    0.0000 P   0  0
   14.5380   -3.9240    0.0000 O   0  0
   16.1880   -3.9240    0.0000 O   0  0
   15.3630   -6.3990    0.0000 O   0  0
   10.3620  -10.9360    0.0000 C   0  0
   10.3620  -10.1110    0.0000 C   0  0
    9.6470   -9.6990    0.0000 C   0  0
    9.6470   -8.8740    0.0000 C   0  0
    8.9330   -8.4610    0.0000 C   0  0
    8.2180   -8.8740    0.0000 C   0  0
    7.5040   -8.4610    0.0000 C   0  0
    7.5040   -7.6360    0.0000 C   0  0
    6.7900   -7.2240    0.0000 C   0  0
    6.7900   -6.3990    0.0000 C   0  0
    7.5040   -5.9860    0.0000 C   0  0
    8.2180   -6.3990    0.0000 C   0  0
    8.9330   -5.9860    0.0000 C   0  0
    9.6470   -6.3990    0.0000 C   0  0
   10.3620   -5.9860    0.0000 C   0  0
   11.0760   -6.3990    0.0000 C   0  0
   11.7910   -5.9860    0.0000 C   0  0
   12.5050   -6.3990    0.0000 C   0  0
   12.5050   -7.2240    0.0000 O   0  0
   29.6530   -6.3990    0.0000 C   0  0
   28.9380   -5.9860    0.0000 C   0  0
   28.2240   -6.3990    0.0000 C   0  0
   27.5090   -5.9860    0.0000 C   0  0
   26.7950   -6.3990    0.0000 C   0  0
   26.0800   -5.9860    0.0000 C   0  0
   25.3660   -6.3990    0.0000 C   0  0
   24.6510   -5.9860    0.0000 C   0  0
   23.9370   -6.3990    0.0000 C   0  0
   23.2220   -5.9860    0.0000 C   0  0
   22.5080   -6.3990    0.0000 C   0  0
   21.7930   -5.9860    0.0000 C   0  0
   21.0790   -6.3990    0.0000 C   0  0
   20.3640   -5.9860    0.0000 C   0  0
   19.6500   -6.3990    0.0000 C   0  0
   18.9360   -5.9860    0.0000 C   0  0
   18.2210   -6.3990    0.0000 C   0  0
   17.5070   -5.9860    0.0000 C   0  0
   16.7920   -6.3990    0.0000 C   0  0
   16.0780   -5.9860    0.0000 C   0  0
   16.0780   -5.1610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/20:0)

> <Source_Id>
HMDB09851

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16515

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.2560  -10.3970    0.0000 C   0  0  1  0  0  0
   26.5410   -9.9850    0.0000 C   0  0
   25.8270  -10.3970    0.0000 C   0  0
   25.8270  -11.2220    0.0000 C   0  0
   26.5410  -11.6350    0.0000 C   0  0  2  0  0  0
   27.2560  -11.2220    0.0000 C   0  0
   27.9700   -9.9850    0.0000 O   0  0
   26.5410   -9.1600    0.0000 O   0  0
   26.5410  -12.4600    0.0000 O   0  0
   25.1120  -11.6350    0.0000 O   0  0
   25.1120   -9.9850    0.0000 O   0  0
   27.9700  -11.6350    0.0000 O   0  0
   28.6850   -7.9220    0.0000 C   0  0
   28.6850   -7.0970    0.0000 C   0  0  1  0  0  0
   27.9700   -6.6850    0.0000 C   0  0
   27.9700   -8.3350    0.0000 O   0  0
   27.2560   -7.0970    0.0000 O   0  0
   27.9700   -9.1600    0.0000 P   0  0
   28.7950   -9.1600    0.0000 O   0  0
   27.1450   -9.1600    0.0000 O   0  0
   29.3990   -6.6850    0.0000 O   0  0
   22.9690   -9.5720    0.0000 C   0  0
   22.2540   -9.1600    0.0000 C   0  0
   21.5400   -9.5720    0.0000 C   0  0
   20.8250   -9.1600    0.0000 C   0  0
   20.1110   -9.5720    0.0000 C   0  0
   19.3960   -9.1600    0.0000 C   0  0
   19.3960   -8.3350    0.0000 C   0  0
   20.1110   -7.9220    0.0000 C   0  0
   20.1110   -7.0970    0.0000 C   0  0
   20.8250   -6.6850    0.0000 C   0  0
   21.5400   -7.0970    0.0000 C   0  0
   22.2540   -6.6850    0.0000 C   0  0
   22.9690   -7.0970    0.0000 C   0  0
   23.6830   -6.6850    0.0000 C   0  0
   24.3980   -7.0970    0.0000 C   0  0
   25.1120   -6.6850    0.0000 C   0  0
   25.8270   -7.0970    0.0000 C   0  0
   26.5410   -6.6850    0.0000 C   0  0
   26.5410   -5.8600    0.0000 O   0  0
   35.1150   -1.7350    0.0000 C   0  0
   35.8290   -2.1470    0.0000 C   0  0
   35.8290   -2.9720    0.0000 C   0  0
   36.5440   -3.3850    0.0000 C   0  0
   36.5440   -4.2100    0.0000 C   0  0
   37.2580   -4.6220    0.0000 C   0  0
   37.2580   -5.4470    0.0000 C   0  0
   37.9730   -5.8600    0.0000 C   0  0
   37.9730   -6.6850    0.0000 C   0  0
   37.2580   -7.0970    0.0000 C   0  0
   36.5440   -6.6850    0.0000 C   0  0
   35.8290   -7.0970    0.0000 C   0  0
   35.1150   -6.6850    0.0000 C   0  0
   34.4000   -7.0970    0.0000 C   0  0
   33.6860   -6.6850    0.0000 C   0  0
   32.9710   -7.0970    0.0000 C   0  0
   32.2570   -6.6850    0.0000 C   0  0
   31.5420   -7.0970    0.0000 C   0  0
   30.8280   -6.6850    0.0000 C   0  0
   30.1140   -7.0970    0.0000 C   0  0
   30.1140   -7.9220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB09852

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16516

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.3480  -10.5170    0.0000 C   0  0  1  0  0  0
   26.6330  -10.1040    0.0000 C   0  0
   25.9190  -10.5170    0.0000 C   0  0
   25.9190  -11.3420    0.0000 C   0  0
   26.6330  -11.7540    0.0000 C   0  0  2  0  0  0
   27.3480  -11.3420    0.0000 C   0  0
   28.0620  -10.1040    0.0000 O   0  0
   26.6330   -9.2800    0.0000 O   0  0
   26.6330  -12.5800    0.0000 O   0  0
   25.2040  -11.7540    0.0000 O   0  0
   25.2040  -10.1040    0.0000 O   0  0
   28.0620  -11.7540    0.0000 O   0  0
   28.7770   -8.0420    0.0000 C   0  0
   28.7770   -7.2170    0.0000 C   0  0  1  0  0  0
   28.0620   -6.8040    0.0000 C   0  0
   28.0620   -8.4540    0.0000 O   0  0
   27.3480   -7.2170    0.0000 O   0  0
   28.0620   -9.2800    0.0000 P   0  0
   28.8870   -9.2800    0.0000 O   0  0
   27.2370   -9.2800    0.0000 O   0  0
   29.4910   -6.8040    0.0000 O   0  0
   23.0610   -9.6920    0.0000 C   0  0
   22.3470   -9.2800    0.0000 C   0  0
   21.6320   -9.6920    0.0000 C   0  0
   20.9180   -9.2800    0.0000 C   0  0
   20.2030   -9.6920    0.0000 C   0  0
   19.4890   -9.2800    0.0000 C   0  0
   19.4890   -8.4540    0.0000 C   0  0
   20.2030   -8.0420    0.0000 C   0  0
   20.2030   -7.2170    0.0000 C   0  0
   20.9180   -6.8040    0.0000 C   0  0
   21.6320   -7.2170    0.0000 C   0  0
   22.3470   -6.8040    0.0000 C   0  0
   23.0610   -7.2170    0.0000 C   0  0
   23.7760   -6.8040    0.0000 C   0  0
   24.4900   -7.2170    0.0000 C   0  0
   25.2040   -6.8040    0.0000 C   0  0
   25.9190   -7.2170    0.0000 C   0  0
   26.6330   -6.8040    0.0000 C   0  0
   26.6330   -5.9800    0.0000 O   0  0
   35.2070   -4.3300    0.0000 C   0  0
   35.9220   -4.7420    0.0000 C   0  0
   36.6360   -4.3300    0.0000 C   0  0
   37.3500   -4.7420    0.0000 C   0  0
   38.0650   -4.3300    0.0000 C   0  0
   38.7790   -4.7420    0.0000 C   0  0
   38.7790   -5.5670    0.0000 C   0  0
   38.0650   -5.9800    0.0000 C   0  0
   38.0650   -6.8040    0.0000 C   0  0
   37.3500   -7.2170    0.0000 C   0  0
   36.6360   -6.8040    0.0000 C   0  0
   35.9220   -7.2170    0.0000 C   0  0
   35.2070   -6.8040    0.0000 C   0  0
   34.4930   -7.2170    0.0000 C   0  0
   33.7780   -6.8040    0.0000 C   0  0
   33.0640   -7.2170    0.0000 C   0  0
   32.3490   -6.8040    0.0000 C   0  0
   31.6350   -7.2170    0.0000 C   0  0
   30.9200   -6.8040    0.0000 C   0  0
   30.2060   -7.2170    0.0000 C   0  0
   30.2060   -8.0420    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09853

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16517

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   26.2880   -9.8450    0.0000 C   0  0  1  0  0  0
   25.5730   -9.4320    0.0000 C   0  0
   24.8590   -9.8450    0.0000 C   0  0
   24.8590  -10.6700    0.0000 C   0  0
   25.5730  -11.0820    0.0000 C   0  0  2  0  0  0
   26.2880  -10.6700    0.0000 C   0  0
   27.0020   -9.4320    0.0000 O   0  0
   25.5730   -8.6080    0.0000 O   0  0
   25.5730  -11.9080    0.0000 O   0  0
   24.1440  -11.0820    0.0000 O   0  0
   24.1440   -9.4320    0.0000 O   0  0
   27.0020  -11.0820    0.0000 O   0  0
   27.7170   -7.3700    0.0000 C   0  0
   27.7170   -6.5450    0.0000 C   0  0  1  0  0  0
   27.0020   -6.1320    0.0000 C   0  0
   27.0020   -7.7820    0.0000 O   0  0
   26.2880   -6.5450    0.0000 O   0  0
   27.0020   -8.6080    0.0000 P   0  0
   27.8270   -8.6080    0.0000 O   0  0
   26.1770   -8.6080    0.0000 O   0  0
   28.4310   -6.1320    0.0000 O   0  0
   22.0010   -9.0200    0.0000 C   0  0
   21.2860   -8.6080    0.0000 C   0  0
   20.5720   -9.0200    0.0000 C   0  0
   19.8570   -8.6080    0.0000 C   0  0
   19.1430   -9.0200    0.0000 C   0  0
   18.4280   -8.6080    0.0000 C   0  0
   18.4280   -7.7820    0.0000 C   0  0
   19.1430   -7.3700    0.0000 C   0  0
   19.1430   -6.5450    0.0000 C   0  0
   19.8570   -6.1320    0.0000 C   0  0
   20.5720   -6.5450    0.0000 C   0  0
   21.2860   -6.1320    0.0000 C   0  0
   22.0010   -6.5450    0.0000 C   0  0
   22.7150   -6.1320    0.0000 C   0  0
   23.4300   -6.5450    0.0000 C   0  0
   24.1440   -6.1320    0.0000 C   0  0
   24.8590   -6.5450    0.0000 C   0  0
   25.5730   -6.1320    0.0000 C   0  0
   25.5730   -5.3080    0.0000 O   0  0
   28.4310    1.2920    0.0000 C   0  0
   29.1460    0.8800    0.0000 C   0  0
   29.1460    0.0550    0.0000 C   0  0
   29.8600   -0.3580    0.0000 C   0  0
   29.8600   -1.1820    0.0000 C   0  0
   30.5740   -1.5950    0.0000 C   0  0
   30.5740   -2.4200    0.0000 C   0  0
   31.2890   -2.8320    0.0000 C   0  0
   32.0040   -2.4200    0.0000 C   0  0
   32.7180   -2.8320    0.0000 C   0  0
   32.7180   -3.6580    0.0000 C   0  0
   33.4320   -4.0700    0.0000 C   0  0
   33.4320   -4.8950    0.0000 C   0  0
   32.7180   -5.3080    0.0000 C   0  0
   32.7180   -6.1320    0.0000 C   0  0
   32.0040   -6.5450    0.0000 C   0  0
   31.2890   -6.1320    0.0000 C   0  0
   30.5740   -6.5450    0.0000 C   0  0
   29.8600   -6.1320    0.0000 C   0  0
   29.1460   -6.5450    0.0000 C   0  0
   29.1460   -7.3700    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09854

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16518

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.9880   -3.0990    0.0000 C   0  0  1  0  0  0
   17.7020   -3.5110    0.0000 C   0  0
   18.4170   -3.0990    0.0000 C   0  0
   18.4170   -2.2740    0.0000 C   0  0
   17.7020   -1.8610    0.0000 C   0  0  2  0  0  0
   16.9880   -2.2740    0.0000 C   0  0
   16.2740   -3.5110    0.0000 O   0  0
   17.7020   -4.3360    0.0000 O   0  0
   17.7020   -1.0360    0.0000 O   0  0
   19.1320   -1.8610    0.0000 O   0  0
   19.1320   -3.5110    0.0000 O   0  0
   16.2740   -1.8610    0.0000 O   0  0
   15.5590   -5.5740    0.0000 C   0  0
   15.5590   -6.3990    0.0000 C   0  0  1  0  0  0
   14.8450   -6.8110    0.0000 C   0  0
   16.2740   -5.1610    0.0000 O   0  0
   14.1300   -6.3990    0.0000 O   0  0
   16.2740   -4.3360    0.0000 P   0  0
   15.4490   -4.3360    0.0000 O   0  0
   17.0990   -4.3360    0.0000 O   0  0
   16.2740   -6.8110    0.0000 O   0  0
   11.2720  -11.3490    0.0000 C   0  0
   11.2720  -10.5240    0.0000 C   0  0
   10.5580  -10.1110    0.0000 C   0  0
   10.5580   -9.2860    0.0000 C   0  0
    9.8430   -8.8740    0.0000 C   0  0
    9.1290   -9.2860    0.0000 C   0  0
    8.4140   -8.8740    0.0000 C   0  0
    8.4140   -8.0490    0.0000 C   0  0
    7.7000   -7.6360    0.0000 C   0  0
    7.7000   -6.8110    0.0000 C   0  0
    8.4140   -6.3990    0.0000 C   0  0
    9.1290   -6.8110    0.0000 C   0  0
    9.8430   -6.3990    0.0000 C   0  0
   10.5580   -6.8110    0.0000 C   0  0
   11.2720   -6.3990    0.0000 C   0  0
   11.9870   -6.8110    0.0000 C   0  0
   12.7010   -6.3990    0.0000 C   0  0
   13.4160   -6.8110    0.0000 C   0  0
   13.4160   -7.6360    0.0000 O   0  0
   19.8460   -5.5740    0.0000 C   0  0
   20.5600   -5.1610    0.0000 C   0  0
   20.5600   -4.3360    0.0000 C   0  0
   21.2750   -3.9240    0.0000 C   0  0
   21.2750   -3.0990    0.0000 C   0  0
   21.9890   -2.6860    0.0000 C   0  0
   22.7040   -3.0990    0.0000 C   0  0
   22.7040   -3.9240    0.0000 C   0  0
   23.4180   -4.3360    0.0000 C   0  0
   23.4180   -5.1610    0.0000 C   0  0
   22.7040   -5.5740    0.0000 C   0  0
   22.7040   -6.3990    0.0000 C   0  0
   21.9890   -6.8110    0.0000 C   0  0
   21.2750   -6.3990    0.0000 C   0  0
   20.5600   -6.8110    0.0000 C   0  0
   19.8460   -6.3990    0.0000 C   0  0
   19.1320   -6.8110    0.0000 C   0  0
   18.4170   -6.3990    0.0000 C   0  0
   17.7020   -6.8110    0.0000 C   0  0
   16.9880   -6.3990    0.0000 C   0  0
   16.9880   -5.5740    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09855

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16519

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   27.4830  -10.5200    0.0000 C   0  0  1  0  0  0
   26.7680  -10.1080    0.0000 C   0  0
   26.0540  -10.5200    0.0000 C   0  0
   26.0540  -11.3450    0.0000 C   0  0
   26.7680  -11.7580    0.0000 C   0  0  2  0  0  0
   27.4830  -11.3450    0.0000 C   0  0
   28.1970  -10.1080    0.0000 O   0  0
   26.7680   -9.2830    0.0000 O   0  0
   26.7680  -12.5830    0.0000 O   0  0
   25.3400  -11.7580    0.0000 O   0  0
   25.3400  -10.1080    0.0000 O   0  0
   28.1970  -11.7580    0.0000 O   0  0
   28.9120   -8.0450    0.0000 C   0  0
   28.9120   -7.2200    0.0000 C   0  0  1  0  0  0
   28.1970   -6.8080    0.0000 C   0  0
   28.1970   -8.4580    0.0000 O   0  0
   27.4830   -7.2200    0.0000 O   0  0
   28.1970   -9.2830    0.0000 P   0  0
   29.0220   -9.2830    0.0000 O   0  0
   27.3720   -9.2830    0.0000 O   0  0
   29.6260   -6.8080    0.0000 O   0  0
   23.1960   -9.6950    0.0000 C   0  0
   22.4820   -9.2830    0.0000 C   0  0
   21.7670   -9.6950    0.0000 C   0  0
   21.0530   -9.2830    0.0000 C   0  0
   20.3380   -9.6950    0.0000 C   0  0
   19.6240   -9.2830    0.0000 C   0  0
   19.6240   -8.4580    0.0000 C   0  0
   20.3380   -8.0450    0.0000 C   0  0
   20.3380   -7.2200    0.0000 C   0  0
   21.0530   -6.8080    0.0000 C   0  0
   21.7670   -7.2200    0.0000 C   0  0
   22.4820   -6.8080    0.0000 C   0  0
   23.1960   -7.2200    0.0000 C   0  0
   23.9110   -6.8080    0.0000 C   0  0
   24.6250   -7.2200    0.0000 C   0  0
   25.3400   -6.8080    0.0000 C   0  0
   26.0540   -7.2200    0.0000 C   0  0
   26.7680   -6.8080    0.0000 C   0  0
   26.7680   -5.9830    0.0000 O   0  0
   36.7710   -4.3330    0.0000 C   0  0
   37.4860   -4.7450    0.0000 C   0  0
   38.2000   -4.3330    0.0000 C   0  0
   38.9140   -4.7450    0.0000 C   0  0
   39.6290   -4.3330    0.0000 C   0  0
   40.3430   -4.7450    0.0000 C   0  0
   40.3430   -5.5700    0.0000 C   0  0
   39.6290   -5.9830    0.0000 C   0  0
   39.6290   -6.8080    0.0000 C   0  0
   38.9140   -7.2200    0.0000 C   0  0
   38.2000   -6.8080    0.0000 C   0  0
   37.4860   -7.2200    0.0000 C   0  0
   36.7710   -6.8080    0.0000 C   0  0
   36.0570   -7.2200    0.0000 C   0  0
   35.3420   -6.8080    0.0000 C   0  0
   34.6280   -7.2200    0.0000 C   0  0
   33.9130   -6.8080    0.0000 C   0  0
   33.1990   -7.2200    0.0000 C   0  0
   32.4840   -6.8080    0.0000 C   0  0
   31.7700   -7.2200    0.0000 C   0  0
   31.0550   -6.8080    0.0000 C   0  0
   30.3410   -7.2200    0.0000 C   0  0
   30.3410   -8.0450    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/22:2(13Z,16Z))

> <Source_Id>
HMDB09856

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16520

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.1300   -3.1020    0.0000 C   0  0  1  0  0  0
   16.8440   -3.5140    0.0000 C   0  0
   17.5580   -3.1020    0.0000 C   0  0
   17.5580   -2.2760    0.0000 C   0  0
   16.8440   -1.8640    0.0000 C   0  0  2  0  0  0
   16.1300   -2.2760    0.0000 C   0  0
   15.4150   -3.5140    0.0000 O   0  0
   16.8440   -4.3390    0.0000 O   0  0
   16.8440   -1.0390    0.0000 O   0  0
   18.2730   -1.8640    0.0000 O   0  0
   18.2730   -3.5140    0.0000 O   0  0
   15.4150   -1.8640    0.0000 O   0  0
   14.7010   -5.5760    0.0000 C   0  0
   14.7010   -6.4020    0.0000 C   0  0  1  0  0  0
   13.9860   -6.8140    0.0000 C   0  0
   15.4150   -5.1640    0.0000 O   0  0
   13.2720   -6.4020    0.0000 O   0  0
   15.4150   -4.3390    0.0000 P   0  0
   14.5900   -4.3390    0.0000 O   0  0
   16.2400   -4.3390    0.0000 O   0  0
   15.4150   -6.8140    0.0000 O   0  0
   10.4140  -11.3520    0.0000 C   0  0
   10.4140  -10.5260    0.0000 C   0  0
    9.6990  -10.1140    0.0000 C   0  0
    9.6990   -9.2890    0.0000 C   0  0
    8.9850   -8.8760    0.0000 C   0  0
    8.2700   -9.2890    0.0000 C   0  0
    7.5560   -8.8760    0.0000 C   0  0
    7.5560   -8.0520    0.0000 C   0  0
    6.8420   -7.6390    0.0000 C   0  0
    6.8420   -6.8140    0.0000 C   0  0
    7.5560   -6.4020    0.0000 C   0  0
    8.2700   -6.8140    0.0000 C   0  0
    8.9850   -6.4020    0.0000 C   0  0
    9.6990   -6.8140    0.0000 C   0  0
   10.4140   -6.4020    0.0000 C   0  0
   11.1280   -6.8140    0.0000 C   0  0
   11.8430   -6.4020    0.0000 C   0  0
   12.5570   -6.8140    0.0000 C   0  0
   12.5570   -7.6390    0.0000 O   0  0
   20.4160   -5.5760    0.0000 C   0  0
   21.1310   -5.1640    0.0000 C   0  0
   21.1310   -4.3390    0.0000 C   0  0
   21.8450   -3.9260    0.0000 C   0  0
   21.8450   -3.1020    0.0000 C   0  0
   22.5600   -2.6890    0.0000 C   0  0
   23.2740   -3.1020    0.0000 C   0  0
   23.2740   -3.9260    0.0000 C   0  0
   23.9890   -4.3390    0.0000 C   0  0
   23.9890   -5.1640    0.0000 C   0  0
   23.2740   -5.5760    0.0000 C   0  0
   23.2740   -6.4020    0.0000 C   0  0
   22.5600   -6.8140    0.0000 C   0  0
   21.8450   -6.4020    0.0000 C   0  0
   21.1310   -6.8140    0.0000 C   0  0
   20.4160   -6.4020    0.0000 C   0  0
   19.7020   -6.8140    0.0000 C   0  0
   18.9880   -6.4020    0.0000 C   0  0
   18.2730   -6.8140    0.0000 C   0  0
   17.5580   -6.4020    0.0000 C   0  0
   16.8440   -6.8140    0.0000 C   0  0
   16.1300   -6.4020    0.0000 C   0  0
   16.1300   -5.5760    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB09857

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16521

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   16.7610   -2.6620    0.0000 C   0  0  1  0  0  0
   17.4750   -3.0750    0.0000 C   0  0
   18.1900   -2.6620    0.0000 C   0  0
   18.1900   -1.8370    0.0000 C   0  0
   17.4750   -1.4250    0.0000 C   0  0  2  0  0  0
   16.7610   -1.8370    0.0000 C   0  0
   16.0460   -3.0750    0.0000 O   0  0
   17.4750   -3.9000    0.0000 O   0  0
   17.4750   -0.6000    0.0000 O   0  0
   18.9040   -1.4250    0.0000 O   0  0
   18.9040   -3.0750    0.0000 O   0  0
   16.0460   -1.4250    0.0000 O   0  0
   15.3320   -5.1370    0.0000 C   0  0
   15.3320   -5.9620    0.0000 C   0  0  1  0  0  0
   14.6170   -6.3750    0.0000 C   0  0
   16.0460   -4.7250    0.0000 O   0  0
   13.9030   -5.9620    0.0000 O   0  0
   16.0460   -3.9000    0.0000 P   0  0
   15.2210   -3.9000    0.0000 O   0  0
   16.8710   -3.9000    0.0000 O   0  0
   16.0460   -6.3750    0.0000 O   0  0
   11.7590   -7.2000    0.0000 C   0  0
   11.0450   -7.6120    0.0000 C   0  0
   11.0450   -8.4370    0.0000 C   0  0
   10.3300   -8.8500    0.0000 C   0  0
   10.3300   -9.6750    0.0000 C   0  0
    9.6160  -10.0870    0.0000 C   0  0
    8.9010   -9.6750    0.0000 C   0  0
    8.9010   -8.8500    0.0000 C   0  0
    8.1870   -8.4370    0.0000 C   0  0
    8.1870   -7.6120    0.0000 C   0  0
    8.9010   -7.2000    0.0000 C   0  0
    8.9010   -6.3750    0.0000 C   0  0
    9.6160   -5.9620    0.0000 C   0  0
   10.3300   -6.3750    0.0000 C   0  0
   11.0450   -5.9620    0.0000 C   0  0
   11.7590   -6.3750    0.0000 C   0  0
   12.4740   -5.9620    0.0000 C   0  0
   13.1880   -6.3750    0.0000 C   0  0
   13.1880   -7.2000    0.0000 O   0  0
   28.9070   -6.3750    0.0000 C   0  0
   28.1920   -5.9620    0.0000 C   0  0
   27.4780   -6.3750    0.0000 C   0  0
   26.7630   -5.9620    0.0000 C   0  0
   26.0490   -6.3750    0.0000 C   0  0
   25.3340   -5.9620    0.0000 C   0  0
   24.6200   -6.3750    0.0000 C   0  0
   23.9050   -5.9620    0.0000 C   0  0
   23.1910   -6.3750    0.0000 C   0  0
   22.4760   -5.9620    0.0000 C   0  0
   21.7620   -6.3750    0.0000 C   0  0
   21.0470   -5.9620    0.0000 C   0  0
   20.3330   -6.3750    0.0000 C   0  0
   19.6180   -5.9620    0.0000 C   0  0
   18.9040   -6.3750    0.0000 C   0  0
   18.1900   -5.9620    0.0000 C   0  0
   17.4750   -6.3750    0.0000 C   0  0
   16.7610   -5.9620    0.0000 C   0  0
   16.7610   -5.1370    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:3(6Z,9Z,12Z)/18:0)

> <Source_Id>
HMDB09858

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(6Z,9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16522

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   25.1200   -9.8060    0.0000 C   0  0  1  0  0  0
   24.4050   -9.3930    0.0000 C   0  0
   23.6910   -9.8060    0.0000 C   0  0
   23.6910  -10.6300    0.0000 C   0  0
   24.4050  -11.0430    0.0000 C   0  0  2  0  0  0
   25.1200  -10.6300    0.0000 C   0  0
   25.8340   -9.3930    0.0000 O   0  0
   24.4050   -8.5680    0.0000 O   0  0
   24.4050  -11.8680    0.0000 O   0  0
   22.9760  -11.0430    0.0000 O   0  0
   22.9760   -9.3930    0.0000 O   0  0
   25.8340  -11.0430    0.0000 O   0  0
   26.5490   -7.3300    0.0000 C   0  0
   26.5490   -6.5060    0.0000 C   0  0  1  0  0  0
   25.8340   -6.0930    0.0000 C   0  0
   25.8340   -7.7430    0.0000 O   0  0
   25.1200   -6.5060    0.0000 O   0  0
   25.8340   -8.5680    0.0000 P   0  0
   26.6590   -8.5680    0.0000 O   0  0
   25.0090   -8.5680    0.0000 O   0  0
   27.2630   -6.0930    0.0000 O   0  0
   20.1190   -0.3180    0.0000 C   0  0
   20.1190   -1.1430    0.0000 C   0  0
   20.8330   -1.5560    0.0000 C   0  0
   20.8330   -2.3800    0.0000 C   0  0
   21.5480   -2.7930    0.0000 C   0  0
   21.5480   -3.6180    0.0000 C   0  0
   20.8330   -4.0300    0.0000 C   0  0
   20.1190   -3.6180    0.0000 C   0  0
   19.4040   -4.0300    0.0000 C   0  0
   19.4040   -4.8560    0.0000 C   0  0
   20.1190   -5.2680    0.0000 C   0  0
   20.1190   -6.0930    0.0000 C   0  0
   20.8330   -6.5060    0.0000 C   0  0
   21.5480   -6.0930    0.0000 C   0  0
   22.2620   -6.5060    0.0000 C   0  0
   22.9760   -6.0930    0.0000 C   0  0
   23.6910   -6.5060    0.0000 C   0  0
   24.4050   -6.0930    0.0000 C   0  0
   24.4050   -5.2680    0.0000 O   0  0
   39.4090   -4.8560    0.0000 C   0  0
   38.6950   -5.2680    0.0000 C   0  0
   37.9800   -4.8560    0.0000 C   0  0
   37.2660   -5.2680    0.0000 C   0  0
   36.5510   -4.8560    0.0000 C   0  0
   35.8370   -5.2680    0.0000 C   0  0
   35.8370   -6.0930    0.0000 C   0  0
   35.1220   -6.5060    0.0000 C   0  0
   34.4080   -6.0930    0.0000 C   0  0
   33.6940   -6.5060    0.0000 C   0  0
   32.9790   -6.0930    0.0000 C   0  0
   32.2650   -6.5060    0.0000 C   0  0
   31.5500   -6.0930    0.0000 C   0  0
   30.8360   -6.5060    0.0000 C   0  0
   30.1210   -6.0930    0.0000 C   0  0
   29.4070   -6.5060    0.0000 C   0  0
   28.6920   -6.0930    0.0000 C   0  0
   27.9780   -6.5060    0.0000 C   0  0
   27.9780   -7.3300    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB09859

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16523

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   25.0960   -9.7640    0.0000 C   0  0  1  0  0  0
   24.3820   -9.3520    0.0000 C   0  0
   23.6670   -9.7640    0.0000 C   0  0
   23.6670  -10.5890    0.0000 C   0  0
   24.3820  -11.0020    0.0000 C   0  0  2  0  0  0
   25.0960  -10.5890    0.0000 C   0  0
   25.8100   -9.3520    0.0000 O   0  0
   24.3820   -8.5270    0.0000 O   0  0
   24.3820  -11.8270    0.0000 O   0  0
   22.9530  -11.0020    0.0000 O   0  0
   22.9530   -9.3520    0.0000 O   0  0
   25.8100  -11.0020    0.0000 O   0  0
   26.5250   -7.2890    0.0000 C   0  0
   26.5250   -6.4640    0.0000 C   0  0  1  0  0  0
   25.8100   -6.0520    0.0000 C   0  0
   25.8100   -7.7020    0.0000 O   0  0
   25.0960   -6.4640    0.0000 O   0  0
   25.8100   -8.5270    0.0000 P   0  0
   26.6360   -8.5270    0.0000 O   0  0
   24.9860   -8.5270    0.0000 O   0  0
   27.2400   -6.0520    0.0000 O   0  0
   20.0950   -0.2770    0.0000 C   0  0
   20.0950   -1.1020    0.0000 C   0  0
   20.8090   -1.5140    0.0000 C   0  0
   20.8090   -2.3390    0.0000 C   0  0
   21.5240   -2.7520    0.0000 C   0  0
   21.5240   -3.5770    0.0000 C   0  0
   20.8090   -3.9890    0.0000 C   0  0
   20.0950   -3.5770    0.0000 C   0  0
   19.3800   -3.9890    0.0000 C   0  0
   19.3800   -4.8140    0.0000 C   0  0
   20.0950   -5.2270    0.0000 C   0  0
   20.0950   -6.0520    0.0000 C   0  0
   20.8090   -6.4640    0.0000 C   0  0
   21.5240   -6.0520    0.0000 C   0  0
   22.2380   -6.4640    0.0000 C   0  0
   22.9530   -6.0520    0.0000 C   0  0
   23.6670   -6.4640    0.0000 C   0  0
   24.3820   -6.0520    0.0000 C   0  0
   24.3820   -5.2270    0.0000 O   0  0
   39.3860   -4.8140    0.0000 C   0  0
   38.6710   -5.2270    0.0000 C   0  0
   37.9560   -4.8140    0.0000 C   0  0
   37.2420   -5.2270    0.0000 C   0  0
   36.5280   -4.8140    0.0000 C   0  0
   35.8130   -5.2270    0.0000 C   0  0
   35.0990   -4.8140    0.0000 C   0  0
   34.3840   -5.2270    0.0000 C   0  0
   34.3840   -6.0520    0.0000 C   0  0
   33.6700   -6.4640    0.0000 C   0  0
   32.9550   -6.0520    0.0000 C   0  0
   32.2410   -6.4640    0.0000 C   0  0
   31.5260   -6.0520    0.0000 C   0  0
   30.8120   -6.4640    0.0000 C   0  0
   30.0970   -6.0520    0.0000 C   0  0
   29.3830   -6.4640    0.0000 C   0  0
   28.6680   -6.0520    0.0000 C   0  0
   27.9540   -6.4640    0.0000 C   0  0
   27.9540   -7.2890    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB09860

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16524

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.0290   -3.0950    0.0000 C   0  0  1  0  0  0
   16.7440   -3.5080    0.0000 C   0  0
   17.4580   -3.0950    0.0000 C   0  0
   17.4580   -2.2700    0.0000 C   0  0
   16.7440   -1.8580    0.0000 C   0  0  2  0  0  0
   16.0290   -2.2700    0.0000 C   0  0
   15.3150   -3.5080    0.0000 O   0  0
   16.7440   -4.3330    0.0000 O   0  0
   16.7440   -1.0330    0.0000 O   0  0
   18.1720   -1.8580    0.0000 O   0  0
   18.1720   -3.5080    0.0000 O   0  0
   15.3150   -1.8580    0.0000 O   0  0
   14.6000   -5.5700    0.0000 C   0  0
   14.6000   -6.3950    0.0000 C   0  0  1  0  0  0
   13.8860   -6.8080    0.0000 C   0  0
   15.3150   -5.1580    0.0000 O   0  0
   13.1710   -6.3950    0.0000 O   0  0
   15.3150   -4.3330    0.0000 P   0  0
   14.4900   -4.3330    0.0000 O   0  0
   16.1400   -4.3330    0.0000 O   0  0
   15.3150   -6.8080    0.0000 O   0  0
   11.0280   -7.6330    0.0000 C   0  0
   10.3130   -8.0450    0.0000 C   0  0
   10.3130   -8.8700    0.0000 C   0  0
    9.5990   -9.2830    0.0000 C   0  0
    9.5990  -10.1080    0.0000 C   0  0
    8.8840  -10.5200    0.0000 C   0  0
    8.1700  -10.1080    0.0000 C   0  0
    8.1700   -9.2830    0.0000 C   0  0
    7.4550   -8.8700    0.0000 C   0  0
    7.4550   -8.0450    0.0000 C   0  0
    8.1700   -7.6330    0.0000 C   0  0
    8.1700   -6.8080    0.0000 C   0  0
    8.8840   -6.3950    0.0000 C   0  0
    9.5990   -6.8080    0.0000 C   0  0
   10.3130   -6.3950    0.0000 C   0  0
   11.0280   -6.8080    0.0000 C   0  0
   11.7420   -6.3950    0.0000 C   0  0
   12.4570   -6.8080    0.0000 C   0  0
   12.4570   -7.6330    0.0000 O   0  0
   20.3160   -5.5700    0.0000 C   0  0
   21.0300   -5.1580    0.0000 C   0  0
   21.0300   -4.3330    0.0000 C   0  0
   21.7450   -3.9200    0.0000 C   0  0
   21.7450   -3.0950    0.0000 C   0  0
   22.4590   -2.6830    0.0000 C   0  0
   23.1740   -3.0950    0.0000 C   0  0
   23.1740   -3.9200    0.0000 C   0  0
   23.8880   -4.3330    0.0000 C   0  0
   23.8880   -5.1580    0.0000 C   0  0
   23.1740   -5.5700    0.0000 C   0  0
   23.1740   -6.3950    0.0000 C   0  0
   22.4590   -6.8080    0.0000 C   0  0
   21.7450   -6.3950    0.0000 C   0  0
   21.0300   -6.8080    0.0000 C   0  0
   20.3160   -6.3950    0.0000 C   0  0
   19.6020   -6.8080    0.0000 C   0  0
   18.8870   -6.3950    0.0000 C   0  0
   18.1720   -6.8080    0.0000 C   0  0
   17.4580   -6.3950    0.0000 C   0  0
   16.7440   -6.8080    0.0000 C   0  0
   16.0290   -6.3950    0.0000 C   0  0
   16.0290   -5.5700    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:3(6Z,9Z,12Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB09861

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(6Z,9Z,12Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16525

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   16.8440   -2.7860    0.0000 C   0  0  1  0  0  0
   17.5580   -3.1990    0.0000 C   0  0
   18.2730   -2.7860    0.0000 C   0  0
   18.2730   -1.9610    0.0000 C   0  0
   17.5580   -1.5490    0.0000 C   0  0  2  0  0  0
   16.8440   -1.9610    0.0000 C   0  0
   16.1300   -3.1990    0.0000 O   0  0
   17.5580   -4.0240    0.0000 O   0  0
   17.5580   -0.7240    0.0000 O   0  0
   18.9870   -1.5490    0.0000 O   0  0
   18.9870   -3.1990    0.0000 O   0  0
   16.1300   -1.5490    0.0000 O   0  0
   15.4150   -5.2610    0.0000 C   0  0
   15.4150   -6.0860    0.0000 C   0  0  1  0  0  0
   14.7000   -6.4990    0.0000 C   0  0
   16.1300   -4.8490    0.0000 O   0  0
   13.9860   -6.0860    0.0000 O   0  0
   16.1300   -4.0240    0.0000 P   0  0
   15.3040   -4.0240    0.0000 O   0  0
   16.9540   -4.0240    0.0000 O   0  0
   16.1300   -6.4990    0.0000 O   0  0
   11.8430   -7.3240    0.0000 C   0  0
   11.1280   -7.7360    0.0000 C   0  0
   11.1280   -8.5610    0.0000 C   0  0
   10.4140   -8.9740    0.0000 C   0  0
    9.6990   -8.5610    0.0000 C   0  0
    8.9850   -8.9740    0.0000 C   0  0
    8.2700   -8.5610    0.0000 C   0  0
    8.2700   -7.7360    0.0000 C   0  0
    7.5560   -7.3240    0.0000 C   0  0
    7.5560   -6.4990    0.0000 C   0  0
    8.2700   -6.0860    0.0000 C   0  0
    8.9850   -6.4990    0.0000 C   0  0
    9.6990   -6.0860    0.0000 C   0  0
   10.4140   -6.4990    0.0000 C   0  0
   11.1280   -6.0860    0.0000 C   0  0
   11.8430   -6.4990    0.0000 C   0  0
   12.5570   -6.0860    0.0000 C   0  0
   13.2720   -6.4990    0.0000 C   0  0
   13.2720   -7.3240    0.0000 O   0  0
   28.9900   -6.4990    0.0000 C   0  0
   28.2760   -6.0860    0.0000 C   0  0
   27.5610   -6.4990    0.0000 C   0  0
   26.8460   -6.0860    0.0000 C   0  0
   26.1320   -6.4990    0.0000 C   0  0
   25.4180   -6.0860    0.0000 C   0  0
   24.7030   -6.4990    0.0000 C   0  0
   23.9890   -6.0860    0.0000 C   0  0
   23.2740   -6.4990    0.0000 C   0  0
   22.5600   -6.0860    0.0000 C   0  0
   21.8450   -6.4990    0.0000 C   0  0
   21.1310   -6.0860    0.0000 C   0  0
   20.4160   -6.4990    0.0000 C   0  0
   19.7020   -6.0860    0.0000 C   0  0
   18.9870   -6.4990    0.0000 C   0  0
   18.2730   -6.0860    0.0000 C   0  0
   17.5580   -6.4990    0.0000 C   0  0
   16.8440   -6.0860    0.0000 C   0  0
   16.8440   -5.2610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:3(9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB09862

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16526

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.3230  -10.6300    0.0000 C   0  0  1  0  0  0
   26.6080  -10.2180    0.0000 C   0  0
   25.8940  -10.6300    0.0000 C   0  0
   25.8940  -11.4560    0.0000 C   0  0
   26.6080  -11.8680    0.0000 C   0  0  2  0  0  0
   27.3230  -11.4560    0.0000 C   0  0
   28.0370  -10.2180    0.0000 O   0  0
   26.6080   -9.3930    0.0000 O   0  0
   26.6080  -12.6930    0.0000 O   0  0
   25.1790  -11.8680    0.0000 O   0  0
   25.1790  -10.2180    0.0000 O   0  0
   28.0370  -11.8680    0.0000 O   0  0
   28.7520   -8.1560    0.0000 C   0  0
   28.7520   -7.3300    0.0000 C   0  0  1  0  0  0
   28.0370   -6.9180    0.0000 C   0  0
   28.0370   -8.5680    0.0000 O   0  0
   27.3230   -7.3300    0.0000 O   0  0
   28.0370   -9.3930    0.0000 P   0  0
   28.8620   -9.3930    0.0000 O   0  0
   27.2120   -9.3930    0.0000 O   0  0
   29.4660   -6.9180    0.0000 O   0  0
   22.3220  -11.0430    0.0000 C   0  0
   21.6070  -10.6300    0.0000 C   0  0
   20.8930  -11.0430    0.0000 C   0  0
   20.1780  -10.6300    0.0000 C   0  0
   20.1780   -9.8060    0.0000 C   0  0
   19.4640   -9.3930    0.0000 C   0  0
   19.4640   -8.5680    0.0000 C   0  0
   20.1780   -8.1560    0.0000 C   0  0
   20.1780   -7.3300    0.0000 C   0  0
   20.8930   -6.9180    0.0000 C   0  0
   21.6070   -7.3300    0.0000 C   0  0
   22.3220   -6.9180    0.0000 C   0  0
   23.0360   -7.3300    0.0000 C   0  0
   23.7500   -6.9180    0.0000 C   0  0
   24.4650   -7.3300    0.0000 C   0  0
   25.1790   -6.9180    0.0000 C   0  0
   25.8940   -7.3300    0.0000 C   0  0
   26.6080   -6.9180    0.0000 C   0  0
   26.6080   -6.0930    0.0000 O   0  0
   35.8960   -3.2060    0.0000 C   0  0
   36.6110   -3.6180    0.0000 C   0  0
   36.6110   -4.4430    0.0000 C   0  0
   37.3250   -4.8560    0.0000 C   0  0
   37.3250   -5.6800    0.0000 C   0  0
   38.0400   -6.0930    0.0000 C   0  0
   38.0400   -6.9180    0.0000 C   0  0
   37.3250   -7.3300    0.0000 C   0  0
   36.6110   -6.9180    0.0000 C   0  0
   35.8960   -7.3300    0.0000 C   0  0
   35.1820   -6.9180    0.0000 C   0  0
   34.4680   -7.3300    0.0000 C   0  0
   33.7530   -6.9180    0.0000 C   0  0
   33.0390   -7.3300    0.0000 C   0  0
   32.3240   -6.9180    0.0000 C   0  0
   31.6100   -7.3300    0.0000 C   0  0
   30.8950   -6.9180    0.0000 C   0  0
   30.1810   -7.3300    0.0000 C   0  0
   30.1810   -8.1560    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB09863

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16527

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   27.0610  -10.4660    0.0000 C   0  0  1  0  0  0
   26.3460  -10.0530    0.0000 C   0  0
   25.6320  -10.4660    0.0000 C   0  0
   25.6320  -11.2900    0.0000 C   0  0
   26.3460  -11.7030    0.0000 C   0  0  2  0  0  0
   27.0610  -11.2900    0.0000 C   0  0
   27.7750  -10.0530    0.0000 O   0  0
   26.3460   -9.2280    0.0000 O   0  0
   26.3460  -12.5280    0.0000 O   0  0
   24.9180  -11.7030    0.0000 O   0  0
   24.9180  -10.0530    0.0000 O   0  0
   27.7750  -11.7030    0.0000 O   0  0
   28.4900   -7.9900    0.0000 C   0  0
   28.4900   -7.1660    0.0000 C   0  0  1  0  0  0
   27.7750   -6.7530    0.0000 C   0  0
   27.7750   -8.4030    0.0000 O   0  0
   27.0610   -7.1660    0.0000 O   0  0
   27.7750   -9.2280    0.0000 P   0  0
   28.6000   -9.2280    0.0000 O   0  0
   26.9500   -9.2280    0.0000 O   0  0
   29.2040   -6.7530    0.0000 O   0  0
   22.0600  -10.8780    0.0000 C   0  0
   21.3450  -10.4660    0.0000 C   0  0
   20.6310  -10.8780    0.0000 C   0  0
   19.9160  -10.4660    0.0000 C   0  0
   19.9160   -9.6400    0.0000 C   0  0
   19.2020   -9.2280    0.0000 C   0  0
   19.2020   -8.4030    0.0000 C   0  0
   19.9160   -7.9900    0.0000 C   0  0
   19.9160   -7.1660    0.0000 C   0  0
   20.6310   -6.7530    0.0000 C   0  0
   21.3450   -7.1660    0.0000 C   0  0
   22.0600   -6.7530    0.0000 C   0  0
   22.7740   -7.1660    0.0000 C   0  0
   23.4880   -6.7530    0.0000 C   0  0
   24.2030   -7.1660    0.0000 C   0  0
   24.9180   -6.7530    0.0000 C   0  0
   25.6320   -7.1660    0.0000 C   0  0
   26.3460   -6.7530    0.0000 C   0  0
   26.3460   -5.9280    0.0000 O   0  0
   33.4910   -1.8030    0.0000 C   0  0
   34.2060   -2.2160    0.0000 C   0  0
   34.2060   -3.0400    0.0000 C   0  0
   34.9200   -3.4530    0.0000 C   0  0
   34.9200   -4.2780    0.0000 C   0  0
   35.6340   -4.6900    0.0000 C   0  0
   35.6340   -5.5160    0.0000 C   0  0
   36.3490   -5.9280    0.0000 C   0  0
   36.3490   -6.7530    0.0000 C   0  0
   35.6340   -7.1660    0.0000 C   0  0
   34.9200   -6.7530    0.0000 C   0  0
   34.2060   -7.1660    0.0000 C   0  0
   33.4910   -6.7530    0.0000 C   0  0
   32.7770   -7.1660    0.0000 C   0  0
   32.0620   -6.7530    0.0000 C   0  0
   31.3480   -7.1660    0.0000 C   0  0
   30.6330   -6.7530    0.0000 C   0  0
   29.9190   -7.1660    0.0000 C   0  0
   29.9190   -7.9900    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 39  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Source_Id>
HMDB09864

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16528

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   27.9180   -9.6950    0.0000 C   0  0  1  0  0  0
   27.2040   -9.2830    0.0000 C   0  0
   26.4890   -9.6950    0.0000 C   0  0
   26.4890  -10.5200    0.0000 C   0  0
   27.2040  -10.9330    0.0000 C   0  0  2  0  0  0
   27.9180  -10.5200    0.0000 C   0  0
   28.6330   -9.2830    0.0000 O   0  0
   27.2040   -8.4580    0.0000 O   0  0
   27.2040  -11.7580    0.0000 O   0  0
   25.7750  -10.9330    0.0000 O   0  0
   25.7750   -9.2830    0.0000 O   0  0
   28.6330  -10.9330    0.0000 O   0  0
   29.3470   -7.2200    0.0000 C   0  0
   29.3470   -6.3950    0.0000 C   0  0  1  0  0  0
   28.6330   -5.9830    0.0000 C   0  0
   28.6330   -7.6330    0.0000 O   0  0
   27.9180   -6.3950    0.0000 O   0  0
   28.6330   -8.4580    0.0000 P   0  0
   29.4580   -8.4580    0.0000 O   0  0
   27.8080   -8.4580    0.0000 O   0  0
   30.0620   -5.9830    0.0000 O   0  0
   30.7760   -4.7450    0.0000 C   0  0
   31.4910   -5.1580    0.0000 C   0  0
   32.2050   -4.7450    0.0000 C   0  0
   32.9200   -5.1580    0.0000 C   0  0
   33.6340   -4.7450    0.0000 C   0  0
   33.6340   -3.9200    0.0000 C   0  0
   34.3490   -3.5080    0.0000 C   0  0
   35.0630   -3.9200    0.0000 C   0  0
   35.7780   -3.5080    0.0000 C   0  0
   36.4920   -3.9200    0.0000 C   0  0
   36.4920   -4.7450    0.0000 C   0  0
   37.2060   -5.1580    0.0000 C   0  0
   37.2060   -5.9830    0.0000 C   0  0
   36.4920   -6.3950    0.0000 C   0  0
   35.7780   -5.9830    0.0000 C   0  0
   35.0630   -6.3950    0.0000 C   0  0
   34.3490   -5.9830    0.0000 C   0  0
   33.6340   -6.3950    0.0000 C   0  0
   32.9200   -5.9830    0.0000 C   0  0
   32.2050   -6.3950    0.0000 C   0  0
   31.4910   -5.9830    0.0000 C   0  0
   30.7760   -6.3950    0.0000 C   0  0
   30.7760   -7.2200    0.0000 O   0  0
   22.9170  -10.1080    0.0000 C   0  0
   22.2030   -9.6950    0.0000 C   0  0
   21.4880  -10.1080    0.0000 C   0  0
   20.7740   -9.6950    0.0000 C   0  0
   20.7740   -8.8700    0.0000 C   0  0
   20.0590   -8.4580    0.0000 C   0  0
   20.0590   -7.6330    0.0000 C   0  0
   20.7740   -7.2200    0.0000 C   0  0
   20.7740   -6.3950    0.0000 C   0  0
   21.4880   -5.9830    0.0000 C   0  0
   22.2030   -6.3950    0.0000 C   0  0
   22.9170   -5.9830    0.0000 C   0  0
   23.6320   -6.3950    0.0000 C   0  0
   24.3460   -5.9830    0.0000 C   0  0
   25.0600   -6.3950    0.0000 C   0  0
   25.7750   -5.9830    0.0000 C   0  0
   26.4890   -6.3950    0.0000 C   0  0
   27.2040   -5.9830    0.0000 C   0  0
   27.2040   -5.1580    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 62  1  0
 18 19  1  0
 18 20  2  0
 21 43  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB09865

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16529

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   18.5720   -3.0510    0.0000 C   0  0  1  0  0  0
   19.2860   -3.4640    0.0000 C   0  0
   20.0010   -3.0510    0.0000 C   0  0
   20.0010   -2.2260    0.0000 C   0  0
   19.2860   -1.8140    0.0000 C   0  0  2  0  0  0
   18.5720   -2.2260    0.0000 C   0  0
   17.8570   -3.4640    0.0000 O   0  0
   19.2860   -4.2890    0.0000 O   0  0
   19.2860   -0.9890    0.0000 O   0  0
   20.7150   -1.8140    0.0000 O   0  0
   20.7150   -3.4640    0.0000 O   0  0
   17.8570   -1.8140    0.0000 O   0  0
   17.1430   -5.5260    0.0000 C   0  0
   17.1430   -6.3510    0.0000 C   0  0  1  0  0  0
   16.4280   -6.7640    0.0000 C   0  0
   17.8570   -5.1140    0.0000 O   0  0
   15.7140   -6.3510    0.0000 O   0  0
   17.8570   -4.2890    0.0000 P   0  0
   17.0320   -4.2890    0.0000 O   0  0
   18.6820   -4.2890    0.0000 O   0  0
   17.8570   -6.7640    0.0000 O   0  0
    1.4240   -6.3510    0.0000 C   0  0
    2.1390   -6.7640    0.0000 C   0  0
    2.8530   -6.3510    0.0000 C   0  0
    3.5680   -6.7640    0.0000 C   0  0
    4.2820   -6.3510    0.0000 C   0  0
    4.9970   -6.7640    0.0000 C   0  0
    5.7110   -6.3510    0.0000 C   0  0
    6.4260   -6.7640    0.0000 C   0  0
    7.1400   -6.3510    0.0000 C   0  0
    7.8550   -6.7640    0.0000 C   0  0
    8.5690   -6.3510    0.0000 C   0  0
    9.2840   -6.7640    0.0000 C   0  0
    9.9980   -6.3510    0.0000 C   0  0
   10.7130   -6.7640    0.0000 C   0  0
   11.4270   -6.3510    0.0000 C   0  0
   12.1420   -6.7640    0.0000 C   0  0
   12.8560   -6.3510    0.0000 C   0  0
   13.5700   -6.7640    0.0000 C   0  0
   14.2850   -6.3510    0.0000 C   0  0
   14.9990   -6.7640    0.0000 C   0  0
   14.9990   -7.5890    0.0000 O   0  0
   29.2890   -6.7640    0.0000 C   0  0
   28.5740   -6.3510    0.0000 C   0  0
   27.8600   -6.7640    0.0000 C   0  0
   27.1450   -6.3510    0.0000 C   0  0
   26.4310   -6.7640    0.0000 C   0  0
   25.7160   -6.3510    0.0000 C   0  0
   25.0020   -6.7640    0.0000 C   0  0
   24.2880   -6.3510    0.0000 C   0  0
   23.5730   -6.7640    0.0000 C   0  0
   22.8590   -6.3510    0.0000 C   0  0
   22.1440   -6.7640    0.0000 C   0  0
   21.4300   -6.3510    0.0000 C   0  0
   20.7150   -6.7640    0.0000 C   0  0
   20.0010   -6.3510    0.0000 C   0  0
   19.2860   -6.7640    0.0000 C   0  0
   18.5720   -6.3510    0.0000 C   0  0
   18.5720   -5.5260    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(20:0/16:0)

> <Source_Id>
HMDB09866

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16530

> <Molecular_Formula>
C45H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   42.9870  -10.2080    0.0000 C   0  0  1  0  0  0
   42.2720   -9.7960    0.0000 C   0  0
   41.5580  -10.2080    0.0000 C   0  0
   41.5580  -11.0330    0.0000 C   0  0
   42.2720  -11.4460    0.0000 C   0  0  2  0  0  0
   42.9870  -11.0330    0.0000 C   0  0
   43.7010   -9.7960    0.0000 O   0  0
   42.2720   -8.9700    0.0000 O   0  0
   42.2720  -12.2700    0.0000 O   0  0
   40.8430  -11.4460    0.0000 O   0  0
   40.8430   -9.7960    0.0000 O   0  0
   43.7010  -11.4460    0.0000 O   0  0
   44.4160   -7.7330    0.0000 C   0  0
   44.4160   -6.9080    0.0000 C   0  0  1  0  0  0
   43.7010   -6.4960    0.0000 C   0  0
   43.7010   -8.1460    0.0000 O   0  0
   42.9870   -6.9080    0.0000 O   0  0
   43.7010   -8.9700    0.0000 P   0  0
   44.5260   -8.9700    0.0000 O   0  0
   42.8760   -8.9700    0.0000 O   0  0
   45.1300   -6.4960    0.0000 O   0  0
   28.6970   -6.9080    0.0000 C   0  0
   29.4120   -6.4960    0.0000 C   0  0
   30.1260   -6.9080    0.0000 C   0  0
   30.8410   -6.4960    0.0000 C   0  0
   31.5550   -6.9080    0.0000 C   0  0
   32.2700   -6.4960    0.0000 C   0  0
   32.9840   -6.9080    0.0000 C   0  0
   33.6990   -6.4960    0.0000 C   0  0
   34.4130   -6.9080    0.0000 C   0  0
   35.1280   -6.4960    0.0000 C   0  0
   35.8420   -6.9080    0.0000 C   0  0
   36.5560   -6.4960    0.0000 C   0  0
   37.2710   -6.9080    0.0000 C   0  0
   37.9850   -6.4960    0.0000 C   0  0
   38.7000   -6.9080    0.0000 C   0  0
   39.4140   -6.4960    0.0000 C   0  0
   40.1290   -6.9080    0.0000 C   0  0
   40.8430   -6.4960    0.0000 C   0  0
   41.5580   -6.9080    0.0000 C   0  0
   42.2720   -6.4960    0.0000 C   0  0
   42.2720   -5.6700    0.0000 O   0  0
   49.4170   -4.0200    0.0000 C   0  0
   50.1310   -4.4330    0.0000 C   0  0
   50.8460   -4.0200    0.0000 C   0  0
   51.5600   -4.4330    0.0000 C   0  0
   52.2750   -4.0200    0.0000 C   0  0
   52.9890   -4.4330    0.0000 C   0  0
   52.9890   -5.2580    0.0000 C   0  0
   52.2750   -5.6700    0.0000 C   0  0
   52.2750   -6.4960    0.0000 C   0  0
   51.5600   -6.9080    0.0000 C   0  0
   50.8460   -6.4960    0.0000 C   0  0
   50.1310   -6.9080    0.0000 C   0  0
   49.4170   -6.4960    0.0000 C   0  0
   48.7020   -6.9080    0.0000 C   0  0
   47.9880   -6.4960    0.0000 C   0  0
   47.2740   -6.9080    0.0000 C   0  0
   46.5590   -6.4960    0.0000 C   0  0
   45.8450   -6.9080    0.0000 C   0  0
   45.8450   -7.7330    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09867

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16531

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.9500   -3.5300    0.0000 C   0  0  1  0  0  0
   18.6650   -3.9430    0.0000 C   0  0
   19.3790   -3.5300    0.0000 C   0  0
   19.3790   -2.7060    0.0000 C   0  0
   18.6650   -2.2930    0.0000 C   0  0  2  0  0  0
   17.9500   -2.7060    0.0000 C   0  0
   17.2360   -3.9430    0.0000 O   0  0
   18.6650   -4.7680    0.0000 O   0  0
   18.6650   -1.4680    0.0000 O   0  0
   20.0940   -2.2930    0.0000 O   0  0
   20.0940   -3.9430    0.0000 O   0  0
   17.2360   -2.2930    0.0000 O   0  0
   16.5210   -6.0060    0.0000 C   0  0
   16.5210   -6.8300    0.0000 C   0  0  1  0  0  0
   15.8070   -7.2430    0.0000 C   0  0
   17.2360   -5.5930    0.0000 O   0  0
   15.0920   -6.8300    0.0000 O   0  0
   17.2360   -4.7680    0.0000 P   0  0
   16.4110   -4.7680    0.0000 O   0  0
   18.0610   -4.7680    0.0000 O   0  0
   17.2360   -7.2430    0.0000 O   0  0
    0.8030   -6.8300    0.0000 C   0  0
    1.5180   -7.2430    0.0000 C   0  0
    2.2320   -6.8300    0.0000 C   0  0
    2.9460   -7.2430    0.0000 C   0  0
    3.6610   -6.8300    0.0000 C   0  0
    4.3750   -7.2430    0.0000 C   0  0
    5.0900   -6.8300    0.0000 C   0  0
    5.8040   -7.2430    0.0000 C   0  0
    6.5190   -6.8300    0.0000 C   0  0
    7.2330   -7.2430    0.0000 C   0  0
    7.9480   -6.8300    0.0000 C   0  0
    8.6620   -7.2430    0.0000 C   0  0
    9.3770   -6.8300    0.0000 C   0  0
   10.0910   -7.2430    0.0000 C   0  0
   10.8060   -6.8300    0.0000 C   0  0
   11.5200   -7.2430    0.0000 C   0  0
   12.2350   -6.8300    0.0000 C   0  0
   12.9490   -7.2430    0.0000 C   0  0
   13.6640   -6.8300    0.0000 C   0  0
   14.3780   -7.2430    0.0000 C   0  0
   14.3780   -8.0680    0.0000 O   0  0
   20.0940   -4.7680    0.0000 C   0  0
   20.8080   -4.3560    0.0000 C   0  0
   20.8080   -3.5300    0.0000 C   0  0
   21.5230   -3.1180    0.0000 C   0  0
   22.2370   -3.5300    0.0000 C   0  0
   22.9520   -3.1180    0.0000 C   0  0
   23.6660   -3.5300    0.0000 C   0  0
   23.6660   -4.3560    0.0000 C   0  0
   24.3810   -4.7680    0.0000 C   0  0
   24.3810   -5.5930    0.0000 C   0  0
   23.6660   -6.0060    0.0000 C   0  0
   23.6660   -6.8300    0.0000 C   0  0
   22.9520   -7.2430    0.0000 C   0  0
   22.2370   -6.8300    0.0000 C   0  0
   21.5230   -7.2430    0.0000 C   0  0
   20.8080   -6.8300    0.0000 C   0  0
   20.0940   -7.2430    0.0000 C   0  0
   19.3790   -6.8300    0.0000 C   0  0
   18.6650   -7.2430    0.0000 C   0  0
   17.9500   -6.8300    0.0000 C   0  0
   17.9500   -6.0060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09868

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16532

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   42.2540   -9.9560    0.0000 C   0  0  1  0  0  0
   41.5390   -9.5440    0.0000 C   0  0
   40.8250   -9.9560    0.0000 C   0  0
   40.8250  -10.7820    0.0000 C   0  0
   41.5390  -11.1940    0.0000 C   0  0  2  0  0  0
   42.2540  -10.7820    0.0000 C   0  0
   42.9680   -9.5440    0.0000 O   0  0
   41.5390   -8.7190    0.0000 O   0  0
   41.5390  -12.0190    0.0000 O   0  0
   40.1100  -11.1940    0.0000 O   0  0
   40.1100   -9.5440    0.0000 O   0  0
   42.9680  -11.1940    0.0000 O   0  0
   43.6820   -7.4820    0.0000 C   0  0
   43.6820   -6.6560    0.0000 C   0  0  1  0  0  0
   42.9680   -6.2440    0.0000 C   0  0
   42.9680   -7.8940    0.0000 O   0  0
   42.2540   -6.6560    0.0000 O   0  0
   42.9680   -8.7190    0.0000 P   0  0
   43.7930   -8.7190    0.0000 O   0  0
   42.1430   -8.7190    0.0000 O   0  0
   44.3970   -6.2440    0.0000 O   0  0
   27.9640   -6.6560    0.0000 C   0  0
   28.6790   -6.2440    0.0000 C   0  0
   29.3930   -6.6560    0.0000 C   0  0
   30.1080   -6.2440    0.0000 C   0  0
   30.8220   -6.6560    0.0000 C   0  0
   31.5360   -6.2440    0.0000 C   0  0
   32.2510   -6.6560    0.0000 C   0  0
   32.9650   -6.2440    0.0000 C   0  0
   33.6800   -6.6560    0.0000 C   0  0
   34.3940   -6.2440    0.0000 C   0  0
   35.1090   -6.6560    0.0000 C   0  0
   35.8230   -6.2440    0.0000 C   0  0
   36.5380   -6.6560    0.0000 C   0  0
   37.2520   -6.2440    0.0000 C   0  0
   37.9670   -6.6560    0.0000 C   0  0
   38.6810   -6.2440    0.0000 C   0  0
   39.3960   -6.6560    0.0000 C   0  0
   40.1100   -6.2440    0.0000 C   0  0
   40.8250   -6.6560    0.0000 C   0  0
   41.5390   -6.2440    0.0000 C   0  0
   41.5390   -5.4190    0.0000 O   0  0
   47.9690   -5.0060    0.0000 C   0  0
   47.2550   -5.4190    0.0000 C   0  0
   46.5400   -5.0060    0.0000 C   0  0
   46.5400   -4.1820    0.0000 C   0  0
   45.8260   -3.7690    0.0000 C   0  0
   45.8260   -2.9440    0.0000 C   0  0
   46.5400   -2.5320    0.0000 C   0  0
   47.2550   -2.9440    0.0000 C   0  0
   47.9690   -2.5320    0.0000 C   0  0
   48.6840   -2.9440    0.0000 C   0  0
   48.6840   -3.7690    0.0000 C   0  0
   49.3980   -4.1820    0.0000 C   0  0
   49.3980   -5.0060    0.0000 C   0  0
   48.6840   -5.4190    0.0000 C   0  0
   48.6840   -6.2440    0.0000 C   0  0
   47.9690   -6.6560    0.0000 C   0  0
   47.2550   -6.2440    0.0000 C   0  0
   46.5400   -6.6560    0.0000 C   0  0
   45.8260   -6.2440    0.0000 C   0  0
   45.1110   -6.6560    0.0000 C   0  0
   45.1110   -7.4820    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09869

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16533

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.4580  -10.6400    0.0000 C   0  0  1  0  0  0
   28.7430  -10.2280    0.0000 C   0  0
   28.0290  -10.6400    0.0000 C   0  0
   28.0290  -11.4650    0.0000 C   0  0
   28.7430  -11.8780    0.0000 C   0  0  2  0  0  0
   29.4580  -11.4650    0.0000 C   0  0
   30.1720  -10.2280    0.0000 O   0  0
   28.7430   -9.4030    0.0000 O   0  0
   28.7430  -12.7030    0.0000 O   0  0
   27.3140  -11.8780    0.0000 O   0  0
   27.3140  -10.2280    0.0000 O   0  0
   30.1720  -11.8780    0.0000 O   0  0
   30.8870   -8.1650    0.0000 C   0  0
   30.8870   -7.3400    0.0000 C   0  0  1  0  0  0
   30.1720   -6.9280    0.0000 C   0  0
   30.1720   -8.5780    0.0000 O   0  0
   29.4580   -7.3400    0.0000 O   0  0
   30.1720   -9.4030    0.0000 P   0  0
   30.9970   -9.4030    0.0000 O   0  0
   29.3470   -9.4030    0.0000 O   0  0
   31.6010   -6.9280    0.0000 O   0  0
   23.7420  -12.2900    0.0000 C   0  0
   23.0280  -11.8780    0.0000 C   0  0
   23.0280  -11.0530    0.0000 C   0  0
   22.3130  -10.6400    0.0000 C   0  0
   22.3130   -9.8150    0.0000 C   0  0
   21.5990   -9.4030    0.0000 C   0  0
   21.5990   -8.5780    0.0000 C   0  0
   20.8840   -8.1650    0.0000 C   0  0
   20.8840   -7.3400    0.0000 C   0  0
   21.5990   -6.9280    0.0000 C   0  0
   22.3130   -7.3400    0.0000 C   0  0
   23.0280   -6.9280    0.0000 C   0  0
   23.7420   -7.3400    0.0000 C   0  0
   24.4560   -6.9280    0.0000 C   0  0
   25.1710   -7.3400    0.0000 C   0  0
   25.8860   -6.9280    0.0000 C   0  0
   26.6000   -7.3400    0.0000 C   0  0
   27.3140   -6.9280    0.0000 C   0  0
   28.0290   -7.3400    0.0000 C   0  0
   28.7430   -6.9280    0.0000 C   0  0
   28.7430   -6.1030    0.0000 O   0  0
   38.0320   -3.2150    0.0000 C   0  0
   38.7460   -3.6280    0.0000 C   0  0
   38.7460   -4.4530    0.0000 C   0  0
   39.4600   -4.8650    0.0000 C   0  0
   39.4600   -5.6900    0.0000 C   0  0
   40.1750   -6.1030    0.0000 C   0  0
   40.1750   -6.9280    0.0000 C   0  0
   39.4600   -7.3400    0.0000 C   0  0
   38.7460   -6.9280    0.0000 C   0  0
   38.0320   -7.3400    0.0000 C   0  0
   37.3170   -6.9280    0.0000 C   0  0
   36.6030   -7.3400    0.0000 C   0  0
   35.8880   -6.9280    0.0000 C   0  0
   35.1740   -7.3400    0.0000 C   0  0
   34.4590   -6.9280    0.0000 C   0  0
   33.7450   -7.3400    0.0000 C   0  0
   33.0300   -6.9280    0.0000 C   0  0
   32.3160   -7.3400    0.0000 C   0  0
   32.3160   -8.1650    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB09870

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16534

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.2040  -10.4810    0.0000 C   0  0  1  0  0  0
   28.4900  -10.0680    0.0000 C   0  0
   27.7750  -10.4810    0.0000 C   0  0
   27.7750  -11.3060    0.0000 C   0  0
   28.4900  -11.7180    0.0000 C   0  0  2  0  0  0
   29.2040  -11.3060    0.0000 C   0  0
   29.9190  -10.0680    0.0000 O   0  0
   28.4900   -9.2430    0.0000 O   0  0
   28.4900  -12.5430    0.0000 O   0  0
   27.0610  -11.7180    0.0000 O   0  0
   27.0610  -10.0680    0.0000 O   0  0
   29.9190  -11.7180    0.0000 O   0  0
   30.6330   -8.0060    0.0000 C   0  0
   30.6330   -7.1810    0.0000 C   0  0  1  0  0  0
   29.9190   -6.7680    0.0000 C   0  0
   29.9190   -8.4180    0.0000 O   0  0
   29.2040   -7.1810    0.0000 O   0  0
   29.9190   -9.2430    0.0000 P   0  0
   30.7440   -9.2430    0.0000 O   0  0
   29.0940   -9.2430    0.0000 O   0  0
   31.3480   -6.7680    0.0000 O   0  0
   23.4890  -12.1310    0.0000 C   0  0
   22.7740  -11.7180    0.0000 C   0  0
   22.7740  -10.8930    0.0000 C   0  0
   22.0600  -10.4810    0.0000 C   0  0
   22.0600   -9.6560    0.0000 C   0  0
   21.3450   -9.2430    0.0000 C   0  0
   21.3450   -8.4180    0.0000 C   0  0
   20.6310   -8.0060    0.0000 C   0  0
   20.6310   -7.1810    0.0000 C   0  0
   21.3450   -6.7680    0.0000 C   0  0
   22.0600   -7.1810    0.0000 C   0  0
   22.7740   -6.7680    0.0000 C   0  0
   23.4890   -7.1810    0.0000 C   0  0
   24.2030   -6.7680    0.0000 C   0  0
   24.9180   -7.1810    0.0000 C   0  0
   25.6320   -6.7680    0.0000 C   0  0
   26.3460   -7.1810    0.0000 C   0  0
   27.0610   -6.7680    0.0000 C   0  0
   27.7750   -7.1810    0.0000 C   0  0
   28.4900   -6.7680    0.0000 C   0  0
   28.4900   -5.9430    0.0000 O   0  0
   35.6350   -1.8180    0.0000 C   0  0
   36.3490   -2.2310    0.0000 C   0  0
   36.3490   -3.0560    0.0000 C   0  0
   37.0640   -3.4680    0.0000 C   0  0
   37.0640   -4.2930    0.0000 C   0  0
   37.7780   -4.7060    0.0000 C   0  0
   37.7780   -5.5310    0.0000 C   0  0
   38.4920   -5.9430    0.0000 C   0  0
   38.4920   -6.7680    0.0000 C   0  0
   37.7780   -7.1810    0.0000 C   0  0
   37.0640   -6.7680    0.0000 C   0  0
   36.3490   -7.1810    0.0000 C   0  0
   35.6350   -6.7680    0.0000 C   0  0
   34.9200   -7.1810    0.0000 C   0  0
   34.2060   -6.7680    0.0000 C   0  0
   33.4910   -7.1810    0.0000 C   0  0
   32.7770   -6.7680    0.0000 C   0  0
   32.0620   -7.1810    0.0000 C   0  0
   32.0620   -8.0060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB09871

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16535

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.2960  -10.6000    0.0000 C   0  0  1  0  0  0
   28.5820  -10.1880    0.0000 C   0  0
   27.8680  -10.6000    0.0000 C   0  0
   27.8680  -11.4260    0.0000 C   0  0
   28.5820  -11.8380    0.0000 C   0  0  2  0  0  0
   29.2960  -11.4260    0.0000 C   0  0
   30.0110  -10.1880    0.0000 O   0  0
   28.5820   -9.3630    0.0000 O   0  0
   28.5820  -12.6630    0.0000 O   0  0
   27.1530  -11.8380    0.0000 O   0  0
   27.1530  -10.1880    0.0000 O   0  0
   30.0110  -11.8380    0.0000 O   0  0
   30.7260   -8.1260    0.0000 C   0  0
   30.7260   -7.3000    0.0000 C   0  0  1  0  0  0
   30.0110   -6.8880    0.0000 C   0  0
   30.0110   -8.5380    0.0000 O   0  0
   29.2960   -7.3000    0.0000 O   0  0
   30.0110   -9.3630    0.0000 P   0  0
   30.8360   -9.3630    0.0000 O   0  0
   29.1860   -9.3630    0.0000 O   0  0
   31.4400   -6.8880    0.0000 O   0  0
   23.5810  -12.2500    0.0000 C   0  0
   22.8660  -11.8380    0.0000 C   0  0
   22.8660  -11.0130    0.0000 C   0  0
   22.1520  -10.6000    0.0000 C   0  0
   22.1520   -9.7760    0.0000 C   0  0
   21.4370   -9.3630    0.0000 C   0  0
   21.4370   -8.5380    0.0000 C   0  0
   20.7230   -8.1260    0.0000 C   0  0
   20.7230   -7.3000    0.0000 C   0  0
   21.4370   -6.8880    0.0000 C   0  0
   22.1520   -7.3000    0.0000 C   0  0
   22.8660   -6.8880    0.0000 C   0  0
   23.5810   -7.3000    0.0000 C   0  0
   24.2950   -6.8880    0.0000 C   0  0
   25.0100   -7.3000    0.0000 C   0  0
   25.7240   -6.8880    0.0000 C   0  0
   26.4390   -7.3000    0.0000 C   0  0
   27.1530   -6.8880    0.0000 C   0  0
   27.8680   -7.3000    0.0000 C   0  0
   28.5820   -6.8880    0.0000 C   0  0
   28.5820   -6.0630    0.0000 O   0  0
   35.7270   -4.4130    0.0000 C   0  0
   36.4410   -4.8260    0.0000 C   0  0
   37.1560   -4.4130    0.0000 C   0  0
   37.8700   -4.8260    0.0000 C   0  0
   38.5850   -4.4130    0.0000 C   0  0
   39.2990   -4.8260    0.0000 C   0  0
   39.2990   -5.6500    0.0000 C   0  0
   38.5850   -6.0630    0.0000 C   0  0
   38.5850   -6.8880    0.0000 C   0  0
   37.8700   -7.3000    0.0000 C   0  0
   37.1560   -6.8880    0.0000 C   0  0
   36.4410   -7.3000    0.0000 C   0  0
   35.7270   -6.8880    0.0000 C   0  0
   35.0120   -7.3000    0.0000 C   0  0
   34.2980   -6.8880    0.0000 C   0  0
   33.5830   -7.3000    0.0000 C   0  0
   32.8690   -6.8880    0.0000 C   0  0
   32.1540   -7.3000    0.0000 C   0  0
   32.1540   -8.1260    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09872

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16536

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   28.5450  -10.3370    0.0000 C   0  0  1  0  0  0
   27.8300   -9.9240    0.0000 C   0  0
   27.1160  -10.3370    0.0000 C   0  0
   27.1160  -11.1620    0.0000 C   0  0
   27.8300  -11.5740    0.0000 C   0  0  2  0  0  0
   28.5450  -11.1620    0.0000 C   0  0
   29.2590   -9.9240    0.0000 O   0  0
   27.8300   -9.0990    0.0000 O   0  0
   27.8300  -12.3990    0.0000 O   0  0
   26.4010  -11.5740    0.0000 O   0  0
   26.4010   -9.9240    0.0000 O   0  0
   29.2590  -11.5740    0.0000 O   0  0
   29.9740   -7.8620    0.0000 C   0  0
   29.9740   -7.0370    0.0000 C   0  0  1  0  0  0
   29.2590   -6.6240    0.0000 C   0  0
   29.2590   -8.2740    0.0000 O   0  0
   28.5450   -7.0370    0.0000 O   0  0
   29.2590   -9.0990    0.0000 P   0  0
   30.0840   -9.0990    0.0000 O   0  0
   28.4340   -9.0990    0.0000 O   0  0
   30.6880   -6.6240    0.0000 O   0  0
   22.8290  -11.9870    0.0000 C   0  0
   22.1140  -11.5740    0.0000 C   0  0
   22.1140  -10.7490    0.0000 C   0  0
   21.4000  -10.3370    0.0000 C   0  0
   21.4000   -9.5120    0.0000 C   0  0
   20.6850   -9.0990    0.0000 C   0  0
   20.6850   -8.2740    0.0000 C   0  0
   19.9710   -7.8620    0.0000 C   0  0
   19.9710   -7.0370    0.0000 C   0  0
   20.6850   -6.6240    0.0000 C   0  0
   21.4000   -7.0370    0.0000 C   0  0
   22.1140   -6.6240    0.0000 C   0  0
   22.8290   -7.0370    0.0000 C   0  0
   23.5430   -6.6240    0.0000 C   0  0
   24.2580   -7.0370    0.0000 C   0  0
   24.9720   -6.6240    0.0000 C   0  0
   25.6870   -7.0370    0.0000 C   0  0
   26.4010   -6.6240    0.0000 C   0  0
   27.1160   -7.0370    0.0000 C   0  0
   27.8300   -6.6240    0.0000 C   0  0
   27.8300   -5.7990    0.0000 O   0  0
   34.2600   -5.3870    0.0000 C   0  0
   33.5460   -5.7990    0.0000 C   0  0
   32.8310   -5.3870    0.0000 C   0  0
   32.8310   -4.5620    0.0000 C   0  0
   32.1170   -4.1490    0.0000 C   0  0
   32.1170   -3.3240    0.0000 C   0  0
   32.8310   -2.9120    0.0000 C   0  0
   33.5460   -3.3240    0.0000 C   0  0
   34.2600   -2.9120    0.0000 C   0  0
   34.9750   -3.3240    0.0000 C   0  0
   34.9750   -4.1490    0.0000 C   0  0
   35.6890   -4.5620    0.0000 C   0  0
   35.6890   -5.3870    0.0000 C   0  0
   34.9750   -5.7990    0.0000 C   0  0
   34.9750   -6.6240    0.0000 C   0  0
   34.2600   -7.0370    0.0000 C   0  0
   33.5460   -6.6240    0.0000 C   0  0
   32.8310   -7.0370    0.0000 C   0  0
   32.1170   -6.6240    0.0000 C   0  0
   31.4020   -7.0370    0.0000 C   0  0
   31.4020   -7.8620    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09873

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16537

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.0460   -3.3500    0.0000 C   0  0  1  0  0  0
   17.7610   -3.7630    0.0000 C   0  0
   18.4750   -3.3500    0.0000 C   0  0
   18.4750   -2.5250    0.0000 C   0  0
   17.7610   -2.1130    0.0000 C   0  0  2  0  0  0
   17.0460   -2.5250    0.0000 C   0  0
   16.3320   -3.7630    0.0000 O   0  0
   17.7610   -4.5880    0.0000 O   0  0
   17.7610   -1.2880    0.0000 O   0  0
   19.1900   -2.1130    0.0000 O   0  0
   19.1900   -3.7630    0.0000 O   0  0
   16.3320   -2.1130    0.0000 O   0  0
   15.6170   -5.8250    0.0000 C   0  0
   15.6170   -6.6500    0.0000 C   0  0  1  0  0  0
   14.9030   -7.0630    0.0000 C   0  0
   16.3320   -5.4130    0.0000 O   0  0
   14.1880   -6.6500    0.0000 O   0  0
   16.3320   -4.5880    0.0000 P   0  0
   15.5070   -4.5880    0.0000 O   0  0
   17.1570   -4.5880    0.0000 O   0  0
   16.3320   -7.0630    0.0000 O   0  0
   12.0450   -7.8880    0.0000 C   0  0
   11.3300   -8.3000    0.0000 C   0  0
   10.6160   -7.8880    0.0000 C   0  0
    9.9010   -8.3000    0.0000 C   0  0
    9.1870   -7.8880    0.0000 C   0  0
    8.4720   -8.3000    0.0000 C   0  0
    7.7580   -7.8880    0.0000 C   0  0
    7.0440   -8.3000    0.0000 C   0  0
    6.3290   -7.8880    0.0000 C   0  0
    6.3290   -7.0630    0.0000 C   0  0
    7.0440   -6.6500    0.0000 C   0  0
    7.7580   -7.0630    0.0000 C   0  0
    8.4720   -6.6500    0.0000 C   0  0
    9.1870   -7.0630    0.0000 C   0  0
    9.9010   -6.6500    0.0000 C   0  0
   10.6160   -7.0630    0.0000 C   0  0
   11.3300   -6.6500    0.0000 C   0  0
   12.0450   -7.0630    0.0000 C   0  0
   12.7590   -6.6500    0.0000 C   0  0
   13.4740   -7.0630    0.0000 C   0  0
   13.4740   -7.8880    0.0000 O   0  0
   19.1900   -4.5880    0.0000 C   0  0
   19.9040   -4.1750    0.0000 C   0  0
   19.9040   -3.3500    0.0000 C   0  0
   20.6180   -2.9380    0.0000 C   0  0
   21.3330   -3.3500    0.0000 C   0  0
   22.0470   -2.9380    0.0000 C   0  0
   22.7620   -3.3500    0.0000 C   0  0
   22.7620   -4.1750    0.0000 C   0  0
   23.4760   -4.5880    0.0000 C   0  0
   23.4760   -5.4130    0.0000 C   0  0
   22.7620   -5.8250    0.0000 C   0  0
   22.7620   -6.6500    0.0000 C   0  0
   22.0470   -7.0630    0.0000 C   0  0
   21.3330   -6.6500    0.0000 C   0  0
   20.6180   -7.0630    0.0000 C   0  0
   19.9040   -6.6500    0.0000 C   0  0
   19.1900   -7.0630    0.0000 C   0  0
   18.4750   -6.6500    0.0000 C   0  0
   17.7610   -7.0630    0.0000 C   0  0
   17.0460   -6.6500    0.0000 C   0  0
   17.0460   -5.8250    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09874

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16538

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.7380   -2.6320    0.0000 C   0  0  1  0  0  0
   18.4530   -3.0440    0.0000 C   0  0
   19.1670   -2.6320    0.0000 C   0  0
   19.1670   -1.8070    0.0000 C   0  0
   18.4530   -1.3940    0.0000 C   0  0  2  0  0  0
   17.7380   -1.8070    0.0000 C   0  0
   17.0240   -3.0440    0.0000 O   0  0
   18.4530   -3.8690    0.0000 O   0  0
   18.4530   -0.5690    0.0000 O   0  0
   19.8820   -1.3940    0.0000 O   0  0
   19.8820   -3.0440    0.0000 O   0  0
   17.0240   -1.3940    0.0000 O   0  0
   16.3090   -5.1070    0.0000 C   0  0
   16.3090   -5.9320    0.0000 C   0  0  1  0  0  0
   15.5950   -6.3440    0.0000 C   0  0
   17.0240   -4.6940    0.0000 O   0  0
   14.8800   -5.9320    0.0000 O   0  0
   17.0240   -3.8690    0.0000 P   0  0
   16.1990   -3.8690    0.0000 O   0  0
   17.8490   -3.8690    0.0000 O   0  0
   17.0240   -6.3440    0.0000 O   0  0
   10.5940  -10.8820    0.0000 C   0  0
   10.5940  -10.0570    0.0000 C   0  0
    9.8790   -9.6440    0.0000 C   0  0
    9.8790   -8.8190    0.0000 C   0  0
    9.1650   -8.4070    0.0000 C   0  0
    8.4500   -8.8190    0.0000 C   0  0
    7.7360   -8.4070    0.0000 C   0  0
    7.7360   -7.5820    0.0000 C   0  0
    7.0210   -7.1690    0.0000 C   0  0
    7.0210   -6.3440    0.0000 C   0  0
    7.7360   -5.9320    0.0000 C   0  0
    8.4500   -6.3440    0.0000 C   0  0
    9.1650   -5.9320    0.0000 C   0  0
    9.8790   -6.3440    0.0000 C   0  0
   10.5940   -5.9320    0.0000 C   0  0
   11.3080   -6.3440    0.0000 C   0  0
   12.0220   -5.9320    0.0000 C   0  0
   12.7370   -6.3440    0.0000 C   0  0
   13.4510   -5.9320    0.0000 C   0  0
   14.1660   -6.3440    0.0000 C   0  0
   14.1660   -7.1690    0.0000 O   0  0
   28.4550   -6.3440    0.0000 C   0  0
   27.7410   -5.9320    0.0000 C   0  0
   27.0260   -6.3440    0.0000 C   0  0
   26.3120   -5.9320    0.0000 C   0  0
   25.5970   -6.3440    0.0000 C   0  0
   24.8830   -5.9320    0.0000 C   0  0
   24.1680   -6.3440    0.0000 C   0  0
   23.4540   -5.9320    0.0000 C   0  0
   22.7400   -6.3440    0.0000 C   0  0
   22.0250   -5.9320    0.0000 C   0  0
   21.3110   -6.3440    0.0000 C   0  0
   20.5960   -5.9320    0.0000 C   0  0
   19.8820   -6.3440    0.0000 C   0  0
   19.1670   -5.9320    0.0000 C   0  0
   18.4530   -6.3440    0.0000 C   0  0
   17.7380   -5.9320    0.0000 C   0  0
   17.7380   -5.1070    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(20:2(11Z,14Z)/16:0)

> <Source_Id>
HMDB09875

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:2(11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16539

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.0120   -2.6500    0.0000 C   0  0  1  0  0  0
   17.7270   -3.0620    0.0000 C   0  0
   18.4410   -2.6500    0.0000 C   0  0
   18.4410   -1.8250    0.0000 C   0  0
   17.7270   -1.4120    0.0000 C   0  0  2  0  0  0
   17.0120   -1.8250    0.0000 C   0  0
   16.2980   -3.0620    0.0000 O   0  0
   17.7270   -3.8870    0.0000 O   0  0
   17.7270   -0.5870    0.0000 O   0  0
   19.1560   -1.4120    0.0000 O   0  0
   19.1560   -3.0620    0.0000 O   0  0
   16.2980   -1.4120    0.0000 O   0  0
   15.5830   -5.1250    0.0000 C   0  0
   15.5830   -5.9500    0.0000 C   0  0  1  0  0  0
   14.8690   -6.3620    0.0000 C   0  0
   16.2980   -4.7120    0.0000 O   0  0
   14.1540   -5.9500    0.0000 O   0  0
   16.2980   -3.8870    0.0000 P   0  0
   15.4730   -3.8870    0.0000 O   0  0
   17.1230   -3.8870    0.0000 O   0  0
   16.2980   -6.3620    0.0000 O   0  0
    9.8680  -10.9000    0.0000 C   0  0
    9.8680  -10.0750    0.0000 C   0  0
    9.1530   -9.6620    0.0000 C   0  0
    9.1530   -8.8370    0.0000 C   0  0
    8.4390   -8.4250    0.0000 C   0  0
    7.7240   -8.8370    0.0000 C   0  0
    7.0100   -8.4250    0.0000 C   0  0
    7.0100   -7.6000    0.0000 C   0  0
    6.2950   -7.1870    0.0000 C   0  0
    6.2950   -6.3620    0.0000 C   0  0
    7.0100   -5.9500    0.0000 C   0  0
    7.7240   -6.3620    0.0000 C   0  0
    8.4390   -5.9500    0.0000 C   0  0
    9.1530   -6.3620    0.0000 C   0  0
    9.8680   -5.9500    0.0000 C   0  0
   10.5820   -6.3620    0.0000 C   0  0
   11.2960   -5.9500    0.0000 C   0  0
   12.0110   -6.3620    0.0000 C   0  0
   12.7250   -5.9500    0.0000 C   0  0
   13.4400   -6.3620    0.0000 C   0  0
   13.4400   -7.1870    0.0000 O   0  0
   29.1580   -6.3620    0.0000 C   0  0
   28.4440   -5.9500    0.0000 C   0  0
   27.7290   -6.3620    0.0000 C   0  0
   27.0150   -5.9500    0.0000 C   0  0
   26.3000   -6.3620    0.0000 C   0  0
   25.5860   -5.9500    0.0000 C   0  0
   24.8710   -6.3620    0.0000 C   0  0
   24.1570   -5.9500    0.0000 C   0  0
   23.4420   -6.3620    0.0000 C   0  0
   22.7280   -5.9500    0.0000 C   0  0
   22.0140   -6.3620    0.0000 C   0  0
   21.2990   -5.9500    0.0000 C   0  0
   20.5850   -6.3620    0.0000 C   0  0
   19.8700   -5.9500    0.0000 C   0  0
   19.1560   -6.3620    0.0000 C   0  0
   18.4410   -5.9500    0.0000 C   0  0
   17.7270   -6.3620    0.0000 C   0  0
   17.0120   -5.9500    0.0000 C   0  0
   17.0120   -5.1250    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:2(11Z,14Z)/18:0)

> <Source_Id>
HMDB09876

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:2(11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16540

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.2040  -10.4810    0.0000 C   0  0  1  0  0  0
   28.4900  -10.0680    0.0000 C   0  0
   27.7750  -10.4810    0.0000 C   0  0
   27.7750  -11.3060    0.0000 C   0  0
   28.4900  -11.7180    0.0000 C   0  0  2  0  0  0
   29.2040  -11.3060    0.0000 C   0  0
   29.9190  -10.0680    0.0000 O   0  0
   28.4900   -9.2430    0.0000 O   0  0
   28.4900  -12.5430    0.0000 O   0  0
   27.0610  -11.7180    0.0000 O   0  0
   27.0610  -10.0680    0.0000 O   0  0
   29.9190  -11.7180    0.0000 O   0  0
   30.6330   -8.0060    0.0000 C   0  0
   30.6330   -7.1810    0.0000 C   0  0  1  0  0  0
   29.9190   -6.7680    0.0000 C   0  0
   29.9190   -8.4180    0.0000 O   0  0
   29.2040   -7.1810    0.0000 O   0  0
   29.9190   -9.2430    0.0000 P   0  0
   30.7440   -9.2430    0.0000 O   0  0
   29.0940   -9.2430    0.0000 O   0  0
   31.3480   -6.7680    0.0000 O   0  0
   23.4890   -9.6560    0.0000 C   0  0
   22.7740   -9.2430    0.0000 C   0  0
   22.0600   -9.6560    0.0000 C   0  0
   21.3450   -9.2430    0.0000 C   0  0
   20.6310   -9.6560    0.0000 C   0  0
   19.9160   -9.2430    0.0000 C   0  0
   19.9160   -8.4180    0.0000 C   0  0
   20.6310   -8.0060    0.0000 C   0  0
   20.6310   -7.1810    0.0000 C   0  0
   21.3450   -6.7680    0.0000 C   0  0
   22.0600   -7.1810    0.0000 C   0  0
   22.7740   -6.7680    0.0000 C   0  0
   23.4890   -7.1810    0.0000 C   0  0
   24.2030   -6.7680    0.0000 C   0  0
   24.9180   -7.1810    0.0000 C   0  0
   25.6320   -6.7680    0.0000 C   0  0
   26.3460   -7.1810    0.0000 C   0  0
   27.0610   -6.7680    0.0000 C   0  0
   27.7750   -7.1810    0.0000 C   0  0
   28.4900   -6.7680    0.0000 C   0  0
   28.4900   -5.9430    0.0000 O   0  0
   35.6350   -4.2930    0.0000 C   0  0
   36.3490   -4.7060    0.0000 C   0  0
   37.0640   -4.2930    0.0000 C   0  0
   37.7780   -4.7060    0.0000 C   0  0
   38.4920   -4.2930    0.0000 C   0  0
   39.2070   -4.7060    0.0000 C   0  0
   39.2070   -5.5310    0.0000 C   0  0
   38.4920   -5.9430    0.0000 C   0  0
   38.4920   -6.7680    0.0000 C   0  0
   37.7780   -7.1810    0.0000 C   0  0
   37.0640   -6.7680    0.0000 C   0  0
   36.3490   -7.1810    0.0000 C   0  0
   35.6350   -6.7680    0.0000 C   0  0
   34.9200   -7.1810    0.0000 C   0  0
   34.2060   -6.7680    0.0000 C   0  0
   33.4910   -7.1810    0.0000 C   0  0
   32.7770   -6.7680    0.0000 C   0  0
   32.0620   -7.1810    0.0000 C   0  0
   32.0620   -8.0060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09877

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16541

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   29.3710  -10.4850    0.0000 C   0  0  1  0  0  0
   28.6560  -10.0720    0.0000 C   0  0
   27.9420  -10.4850    0.0000 C   0  0
   27.9420  -11.3100    0.0000 C   0  0
   28.6560  -11.7220    0.0000 C   0  0  2  0  0  0
   29.3710  -11.3100    0.0000 C   0  0
   30.0850  -10.0720    0.0000 O   0  0
   28.6560   -9.2480    0.0000 O   0  0
   28.6560  -12.5480    0.0000 O   0  0
   27.2270  -11.7220    0.0000 O   0  0
   27.2270  -10.0720    0.0000 O   0  0
   30.0850  -11.7220    0.0000 O   0  0
   30.8000   -8.0100    0.0000 C   0  0
   30.8000   -7.1850    0.0000 C   0  0  1  0  0  0
   30.0850   -6.7720    0.0000 C   0  0
   30.0850   -8.4220    0.0000 O   0  0
   29.3710   -7.1850    0.0000 O   0  0
   30.0850   -9.2480    0.0000 P   0  0
   30.9100   -9.2480    0.0000 O   0  0
   29.2600   -9.2480    0.0000 O   0  0
   31.5140   -6.7720    0.0000 O   0  0
   23.6550   -9.6600    0.0000 C   0  0
   22.9400   -9.2480    0.0000 C   0  0
   22.2260   -9.6600    0.0000 C   0  0
   21.5120   -9.2480    0.0000 C   0  0
   20.7970   -9.6600    0.0000 C   0  0
   20.0830   -9.2480    0.0000 C   0  0
   20.0830   -8.4220    0.0000 C   0  0
   20.7970   -8.0100    0.0000 C   0  0
   20.7970   -7.1850    0.0000 C   0  0
   21.5120   -6.7720    0.0000 C   0  0
   22.2260   -7.1850    0.0000 C   0  0
   22.9400   -6.7720    0.0000 C   0  0
   23.6550   -7.1850    0.0000 C   0  0
   24.3690   -6.7720    0.0000 C   0  0
   25.0840   -7.1850    0.0000 C   0  0
   25.7980   -6.7720    0.0000 C   0  0
   26.5130   -7.1850    0.0000 C   0  0
   27.2270   -6.7720    0.0000 C   0  0
   27.9420   -7.1850    0.0000 C   0  0
   28.6560   -6.7720    0.0000 C   0  0
   28.6560   -5.9480    0.0000 O   0  0
   37.2300   -4.2980    0.0000 C   0  0
   37.9440   -4.7100    0.0000 C   0  0
   38.6590   -4.2980    0.0000 C   0  0
   39.3730   -4.7100    0.0000 C   0  0
   40.0880   -4.2980    0.0000 C   0  0
   40.8020   -4.7100    0.0000 C   0  0
   40.8020   -5.5350    0.0000 C   0  0
   40.0880   -5.9480    0.0000 C   0  0
   40.0880   -6.7720    0.0000 C   0  0
   39.3730   -7.1850    0.0000 C   0  0
   38.6590   -6.7720    0.0000 C   0  0
   37.9440   -7.1850    0.0000 C   0  0
   37.2300   -6.7720    0.0000 C   0  0
   36.5150   -7.1850    0.0000 C   0  0
   35.8010   -6.7720    0.0000 C   0  0
   35.0860   -7.1850    0.0000 C   0  0
   34.3720   -6.7720    0.0000 C   0  0
   33.6580   -7.1850    0.0000 C   0  0
   32.9430   -6.7720    0.0000 C   0  0
   32.2290   -7.1850    0.0000 C   0  0
   32.2290   -8.0100    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:2(11Z,14Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09878

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:2(11Z,14Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16542

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   16.1430   -2.6250    0.0000 C   0  0  1  0  0  0
   16.8570   -3.0380    0.0000 C   0  0
   17.5720   -2.6250    0.0000 C   0  0
   17.5720   -1.8000    0.0000 C   0  0
   16.8570   -1.3880    0.0000 C   0  0  2  0  0  0
   16.1430   -1.8000    0.0000 C   0  0
   15.4280   -3.0380    0.0000 O   0  0
   16.8570   -3.8620    0.0000 O   0  0
   16.8570   -0.5620    0.0000 O   0  0
   18.2860   -1.3880    0.0000 O   0  0
   18.2860   -3.0380    0.0000 O   0  0
   15.4280   -1.3880    0.0000 O   0  0
   14.7140   -5.1000    0.0000 C   0  0
   14.7140   -5.9250    0.0000 C   0  0  1  0  0  0
   13.9990   -6.3380    0.0000 C   0  0
   15.4280   -4.6880    0.0000 O   0  0
   13.2850   -5.9250    0.0000 O   0  0
   15.4280   -3.8620    0.0000 P   0  0
   14.6030   -3.8620    0.0000 O   0  0
   16.2530   -3.8620    0.0000 O   0  0
   15.4280   -6.3380    0.0000 O   0  0
   18.2860   -7.1620    0.0000 C   0  0
   17.5720   -7.5750    0.0000 C   0  0
   16.8570   -7.1620    0.0000 C   0  0
   16.1430   -7.5750    0.0000 C   0  0
   15.4280   -7.1620    0.0000 C   0  0
   14.7140   -7.5750    0.0000 C   0  0
   13.9990   -7.1620    0.0000 C   0  0
   13.2850   -7.5750    0.0000 C   0  0
   13.2850   -8.4000    0.0000 C   0  0
   12.5700   -8.8120    0.0000 C   0  0
   11.8560   -8.4000    0.0000 C   0  0
   11.1410   -8.8120    0.0000 C   0  0
   10.4270   -8.4000    0.0000 C   0  0
   10.4270   -7.5750    0.0000 C   0  0
    9.7120   -7.1620    0.0000 C   0  0
    9.7120   -6.3380    0.0000 C   0  0
   10.4270   -5.9250    0.0000 C   0  0
   11.1410   -6.3380    0.0000 C   0  0
   11.8560   -5.9250    0.0000 C   0  0
   12.5700   -6.3380    0.0000 C   0  0
   12.5700   -7.1620    0.0000 O   0  0
   26.8600   -6.3380    0.0000 C   0  0
   26.1450   -5.9250    0.0000 C   0  0
   25.4310   -6.3380    0.0000 C   0  0
   24.7160   -5.9250    0.0000 C   0  0
   24.0020   -6.3380    0.0000 C   0  0
   23.2870   -5.9250    0.0000 C   0  0
   22.5730   -6.3380    0.0000 C   0  0
   21.8580   -5.9250    0.0000 C   0  0
   21.1440   -6.3380    0.0000 C   0  0
   20.4290   -5.9250    0.0000 C   0  0
   19.7150   -6.3380    0.0000 C   0  0
   19.0000   -5.9250    0.0000 C   0  0
   18.2860   -6.3380    0.0000 C   0  0
   17.5720   -5.9250    0.0000 C   0  0
   16.8570   -6.3380    0.0000 C   0  0
   16.1430   -5.9250    0.0000 C   0  0
   16.1430   -5.1000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/16:0)

> <Source_Id>
HMDB09879

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16543

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   15.4680   -2.6430    0.0000 C   0  0  1  0  0  0
   16.1830   -3.0560    0.0000 C   0  0
   16.8970   -2.6430    0.0000 C   0  0
   16.8970   -1.8180    0.0000 C   0  0
   16.1830   -1.4060    0.0000 C   0  0  2  0  0  0
   15.4680   -1.8180    0.0000 C   0  0
   14.7540   -3.0560    0.0000 O   0  0
   16.1830   -3.8810    0.0000 O   0  0
   16.1830   -0.5810    0.0000 O   0  0
   17.6120   -1.4060    0.0000 O   0  0
   17.6120   -3.0560    0.0000 O   0  0
   14.7540   -1.4060    0.0000 O   0  0
   14.0390   -5.1180    0.0000 C   0  0
   14.0390   -5.9430    0.0000 C   0  0  1  0  0  0
   13.3250   -6.3560    0.0000 C   0  0
   14.7540   -4.7060    0.0000 O   0  0
   12.6100   -5.9430    0.0000 O   0  0
   14.7540   -3.8810    0.0000 P   0  0
   13.9290   -3.8810    0.0000 O   0  0
   15.5790   -3.8810    0.0000 O   0  0
   14.7540   -6.3560    0.0000 O   0  0
   17.6120   -7.1810    0.0000 C   0  0
   16.8970   -7.5930    0.0000 C   0  0
   16.1830   -7.1810    0.0000 C   0  0
   15.4680   -7.5930    0.0000 C   0  0
   14.7540   -7.1810    0.0000 C   0  0
   14.0390   -7.5930    0.0000 C   0  0
   13.3250   -7.1810    0.0000 C   0  0
   12.6100   -7.5930    0.0000 C   0  0
   12.6100   -8.4180    0.0000 C   0  0
   11.8960   -8.8310    0.0000 C   0  0
   11.1810   -8.4180    0.0000 C   0  0
   10.4670   -8.8310    0.0000 C   0  0
    9.7520   -8.4180    0.0000 C   0  0
    9.7520   -7.5930    0.0000 C   0  0
    9.0380   -7.1810    0.0000 C   0  0
    9.0380   -6.3560    0.0000 C   0  0
    9.7520   -5.9430    0.0000 C   0  0
   10.4670   -6.3560    0.0000 C   0  0
   11.1810   -5.9430    0.0000 C   0  0
   11.8960   -6.3560    0.0000 C   0  0
   11.8960   -7.1810    0.0000 O   0  0
   27.6140   -6.3560    0.0000 C   0  0
   26.9000   -5.9430    0.0000 C   0  0
   26.1850   -6.3560    0.0000 C   0  0
   25.4710   -5.9430    0.0000 C   0  0
   24.7560   -6.3560    0.0000 C   0  0
   24.0420   -5.9430    0.0000 C   0  0
   23.3270   -6.3560    0.0000 C   0  0
   22.6130   -5.9430    0.0000 C   0  0
   21.8980   -6.3560    0.0000 C   0  0
   21.1840   -5.9430    0.0000 C   0  0
   20.4690   -6.3560    0.0000 C   0  0
   19.7550   -5.9430    0.0000 C   0  0
   19.0400   -6.3560    0.0000 C   0  0
   18.3260   -5.9430    0.0000 C   0  0
   17.6120   -6.3560    0.0000 C   0  0
   16.8970   -5.9430    0.0000 C   0  0
   16.1830   -6.3560    0.0000 C   0  0
   15.4680   -5.9430    0.0000 C   0  0
   15.4680   -5.1180    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/18:0)

> <Source_Id>
HMDB09880

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16544

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   21.1840  -10.2350    0.0000 C   0  0  1  0  0  0
   20.4690   -9.8220    0.0000 C   0  0
   19.7550  -10.2350    0.0000 C   0  0
   19.7550  -11.0600    0.0000 C   0  0
   20.4690  -11.4720    0.0000 C   0  0  2  0  0  0
   21.1840  -11.0600    0.0000 C   0  0
   21.8980   -9.8220    0.0000 O   0  0
   20.4690   -8.9970    0.0000 O   0  0
   20.4690  -12.2970    0.0000 O   0  0
   19.0400  -11.4720    0.0000 O   0  0
   19.0400   -9.8220    0.0000 O   0  0
   21.8980  -11.4720    0.0000 O   0  0
   22.6130   -7.7600    0.0000 C   0  0
   22.6130   -6.9350    0.0000 C   0  0  1  0  0  0
   21.8980   -6.5220    0.0000 C   0  0
   21.8980   -8.1720    0.0000 O   0  0
   21.1840   -6.9350    0.0000 O   0  0
   21.8980   -8.9970    0.0000 P   0  0
   22.7230   -8.9970    0.0000 O   0  0
   21.0730   -8.9970    0.0000 O   0  0
   23.3270   -6.5220    0.0000 O   0  0
   10.4670   -5.6970    0.0000 C   0  0
   11.1810   -5.2850    0.0000 C   0  0
   11.8960   -5.6970    0.0000 C   0  0
   12.6100   -5.2850    0.0000 C   0  0
   13.3250   -5.6970    0.0000 C   0  0
   14.0390   -5.2850    0.0000 C   0  0
   14.7540   -5.6970    0.0000 C   0  0
   15.4680   -5.2850    0.0000 C   0  0
   16.1830   -5.6970    0.0000 C   0  0
   16.1830   -6.5220    0.0000 C   0  0
   15.4680   -6.9350    0.0000 C   0  0
   15.4680   -7.7600    0.0000 C   0  0
   16.1830   -8.1720    0.0000 C   0  0
   16.8970   -7.7600    0.0000 C   0  0
   16.8970   -6.9350    0.0000 C   0  0
   17.6120   -6.5220    0.0000 C   0  0
   18.3260   -6.9350    0.0000 C   0  0
   19.0400   -6.5220    0.0000 C   0  0
   19.7550   -6.9350    0.0000 C   0  0
   20.4690   -6.5220    0.0000 C   0  0
   20.4690   -5.6970    0.0000 O   0  0
   35.4730   -5.2850    0.0000 C   0  0
   34.7590   -5.6970    0.0000 C   0  0
   34.0440   -5.2850    0.0000 C   0  0
   33.3300   -5.6970    0.0000 C   0  0
   32.6150   -5.2850    0.0000 C   0  0
   31.9010   -5.6970    0.0000 C   0  0
   31.9010   -6.5220    0.0000 C   0  0
   31.1860   -6.9350    0.0000 C   0  0
   30.4720   -6.5220    0.0000 C   0  0
   29.7580   -6.9350    0.0000 C   0  0
   29.0430   -6.5220    0.0000 C   0  0
   28.3280   -6.9350    0.0000 C   0  0
   27.6140   -6.5220    0.0000 C   0  0
   26.9000   -6.9350    0.0000 C   0  0
   26.1850   -6.5220    0.0000 C   0  0
   25.4710   -6.9350    0.0000 C   0  0
   24.7560   -6.5220    0.0000 C   0  0
   24.0420   -6.9350    0.0000 C   0  0
   24.0420   -7.7600    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Source_Id>
HMDB09881

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16545

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   21.1610  -10.1950    0.0000 C   0  0  1  0  0  0
   20.4460   -9.7820    0.0000 C   0  0
   19.7320  -10.1950    0.0000 C   0  0
   19.7320  -11.0200    0.0000 C   0  0
   20.4460  -11.4320    0.0000 C   0  0  2  0  0  0
   21.1610  -11.0200    0.0000 C   0  0
   21.8750   -9.7820    0.0000 O   0  0
   20.4460   -8.9570    0.0000 O   0  0
   20.4460  -12.2570    0.0000 O   0  0
   19.0170  -11.4320    0.0000 O   0  0
   19.0170   -9.7820    0.0000 O   0  0
   21.8750  -11.4320    0.0000 O   0  0
   22.5900   -7.7200    0.0000 C   0  0
   22.5900   -6.8950    0.0000 C   0  0  1  0  0  0
   21.8750   -6.4820    0.0000 C   0  0
   21.8750   -8.1320    0.0000 O   0  0
   21.1610   -6.8950    0.0000 O   0  0
   21.8750   -8.9570    0.0000 P   0  0
   22.7000   -8.9570    0.0000 O   0  0
   21.0500   -8.9570    0.0000 O   0  0
   23.3040   -6.4820    0.0000 O   0  0
   10.4440   -5.6570    0.0000 C   0  0
   11.1580   -5.2450    0.0000 C   0  0
   11.8730   -5.6570    0.0000 C   0  0
   12.5870   -5.2450    0.0000 C   0  0
   13.3020   -5.6570    0.0000 C   0  0
   14.0160   -5.2450    0.0000 C   0  0
   14.7300   -5.6570    0.0000 C   0  0
   15.4450   -5.2450    0.0000 C   0  0
   16.1600   -5.6570    0.0000 C   0  0
   16.1600   -6.4820    0.0000 C   0  0
   15.4450   -6.8950    0.0000 C   0  0
   15.4450   -7.7200    0.0000 C   0  0
   16.1600   -8.1320    0.0000 C   0  0
   16.8740   -7.7200    0.0000 C   0  0
   16.8740   -6.8950    0.0000 C   0  0
   17.5880   -6.4820    0.0000 C   0  0
   18.3030   -6.8950    0.0000 C   0  0
   19.0170   -6.4820    0.0000 C   0  0
   19.7320   -6.8950    0.0000 C   0  0
   20.4460   -6.4820    0.0000 C   0  0
   20.4460   -5.6570    0.0000 O   0  0
   35.4500   -5.2450    0.0000 C   0  0
   34.7360   -5.6570    0.0000 C   0  0
   34.0210   -5.2450    0.0000 C   0  0
   33.3070   -5.6570    0.0000 C   0  0
   32.5920   -5.2450    0.0000 C   0  0
   31.8780   -5.6570    0.0000 C   0  0
   31.1630   -5.2450    0.0000 C   0  0
   30.4490   -5.6570    0.0000 C   0  0
   30.4490   -6.4820    0.0000 C   0  0
   29.7340   -6.8950    0.0000 C   0  0
   29.0200   -6.4820    0.0000 C   0  0
   28.3060   -6.8950    0.0000 C   0  0
   27.5910   -6.4820    0.0000 C   0  0
   26.8760   -6.8950    0.0000 C   0  0
   26.1620   -6.4820    0.0000 C   0  0
   25.4480   -6.8950    0.0000 C   0  0
   24.7330   -6.4820    0.0000 C   0  0
   24.0190   -6.8950    0.0000 C   0  0
   24.0190   -7.7200    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Source_Id>
HMDB09882

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16546

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   20.7460  -10.0750    0.0000 C   0  0  1  0  0  0
   20.0310   -9.6620    0.0000 C   0  0
   19.3170  -10.0750    0.0000 C   0  0
   19.3170  -10.9000    0.0000 C   0  0
   20.0310  -11.3120    0.0000 C   0  0  2  0  0  0
   20.7460  -10.9000    0.0000 C   0  0
   21.4600   -9.6620    0.0000 O   0  0
   20.0310   -8.8370    0.0000 O   0  0
   20.0310  -12.1370    0.0000 O   0  0
   18.6020  -11.3120    0.0000 O   0  0
   18.6020   -9.6620    0.0000 O   0  0
   21.4600  -11.3120    0.0000 O   0  0
   22.1750   -7.6000    0.0000 C   0  0
   22.1750   -6.7750    0.0000 C   0  0  1  0  0  0
   21.4600   -6.3620    0.0000 C   0  0
   21.4600   -8.0120    0.0000 O   0  0
   20.7460   -6.7750    0.0000 O   0  0
   21.4600   -8.8370    0.0000 P   0  0
   22.2850   -8.8370    0.0000 O   0  0
   20.6350   -8.8370    0.0000 O   0  0
   22.8890   -6.3620    0.0000 O   0  0
   10.0290   -5.5370    0.0000 C   0  0
   10.7430   -5.1250    0.0000 C   0  0
   11.4580   -5.5370    0.0000 C   0  0
   12.1720   -5.1250    0.0000 C   0  0
   12.8870   -5.5370    0.0000 C   0  0
   13.6010   -5.1250    0.0000 C   0  0
   14.3160   -5.5370    0.0000 C   0  0
   15.0300   -5.1250    0.0000 C   0  0
   15.7450   -5.5370    0.0000 C   0  0
   15.7450   -6.3620    0.0000 C   0  0
   15.0300   -6.7750    0.0000 C   0  0
   15.0300   -7.6000    0.0000 C   0  0
   15.7450   -8.0120    0.0000 C   0  0
   16.4590   -7.6000    0.0000 C   0  0
   16.4590   -6.7750    0.0000 C   0  0
   17.1740   -6.3620    0.0000 C   0  0
   17.8880   -6.7750    0.0000 C   0  0
   18.6020   -6.3620    0.0000 C   0  0
   19.3170   -6.7750    0.0000 C   0  0
   20.0310   -6.3620    0.0000 C   0  0
   20.0310   -5.5370    0.0000 O   0  0
   27.1760   -3.8870    0.0000 C   0  0
   27.8910   -4.3000    0.0000 C   0  0
   28.6050   -3.8870    0.0000 C   0  0
   29.3200   -4.3000    0.0000 C   0  0
   30.0340   -3.8870    0.0000 C   0  0
   30.7480   -4.3000    0.0000 C   0  0
   30.7480   -5.1250    0.0000 C   0  0
   30.0340   -5.5370    0.0000 C   0  0
   30.0340   -6.3620    0.0000 C   0  0
   29.3200   -6.7750    0.0000 C   0  0
   28.6050   -6.3620    0.0000 C   0  0
   27.8910   -6.7750    0.0000 C   0  0
   27.1760   -6.3620    0.0000 C   0  0
   26.4620   -6.7750    0.0000 C   0  0
   25.7470   -6.3620    0.0000 C   0  0
   25.0330   -6.7750    0.0000 C   0  0
   24.3180   -6.3620    0.0000 C   0  0
   23.6040   -6.7750    0.0000 C   0  0
   23.6040   -7.6000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09883

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16547

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   19.8820   -9.4410    0.0000 C   0  0  1  0  0  0
   19.1670   -9.0280    0.0000 C   0  0
   18.4530   -9.4410    0.0000 C   0  0
   18.4530  -10.2660    0.0000 C   0  0
   19.1670  -10.6780    0.0000 C   0  0  2  0  0  0
   19.8820  -10.2660    0.0000 C   0  0
   20.5960   -9.0280    0.0000 O   0  0
   19.1670   -8.2030    0.0000 O   0  0
   19.1670  -11.5030    0.0000 O   0  0
   17.7380  -10.6780    0.0000 O   0  0
   17.7380   -9.0280    0.0000 O   0  0
   20.5960  -10.6780    0.0000 O   0  0
   21.3110   -6.9660    0.0000 C   0  0
   21.3110   -6.1410    0.0000 C   0  0  1  0  0  0
   20.5960   -5.7280    0.0000 C   0  0
   20.5960   -7.3780    0.0000 O   0  0
   19.8820   -6.1410    0.0000 O   0  0
   20.5960   -8.2030    0.0000 P   0  0
   21.4210   -8.2030    0.0000 O   0  0
   19.7710   -8.2030    0.0000 O   0  0
   22.0250   -5.7280    0.0000 O   0  0
    9.1650   -4.9030    0.0000 C   0  0
    9.8790   -4.4910    0.0000 C   0  0
   10.5940   -4.9030    0.0000 C   0  0
   11.3080   -4.4910    0.0000 C   0  0
   12.0220   -4.9030    0.0000 C   0  0
   12.7370   -4.4910    0.0000 C   0  0
   13.4510   -4.9030    0.0000 C   0  0
   14.1660   -4.4910    0.0000 C   0  0
   14.8800   -4.9030    0.0000 C   0  0
   14.8800   -5.7280    0.0000 C   0  0
   14.1660   -6.1410    0.0000 C   0  0
   14.1660   -6.9660    0.0000 C   0  0
   14.8800   -7.3780    0.0000 C   0  0
   15.5950   -6.9660    0.0000 C   0  0
   15.5950   -6.1410    0.0000 C   0  0
   16.3090   -5.7280    0.0000 C   0  0
   17.0240   -6.1410    0.0000 C   0  0
   17.7380   -5.7280    0.0000 C   0  0
   18.4530   -6.1410    0.0000 C   0  0
   19.1670   -5.7280    0.0000 C   0  0
   19.1670   -4.9030    0.0000 O   0  0
   22.0250    1.6970    0.0000 C   0  0
   22.7400    1.2840    0.0000 C   0  0
   22.7400    0.4590    0.0000 C   0  0
   23.4540    0.0470    0.0000 C   0  0
   23.4540   -0.7780    0.0000 C   0  0
   24.1680   -1.1910    0.0000 C   0  0
   24.1680   -2.0160    0.0000 C   0  0
   24.8830   -2.4280    0.0000 C   0  0
   25.5970   -2.0160    0.0000 C   0  0
   26.3120   -2.4280    0.0000 C   0  0
   26.3120   -3.2530    0.0000 C   0  0
   27.0260   -3.6660    0.0000 C   0  0
   27.0260   -4.4910    0.0000 C   0  0
   26.3120   -4.9030    0.0000 C   0  0
   26.3120   -5.7280    0.0000 C   0  0
   25.5970   -6.1410    0.0000 C   0  0
   24.8830   -5.7280    0.0000 C   0  0
   24.1680   -6.1410    0.0000 C   0  0
   23.4540   -5.7280    0.0000 C   0  0
   22.7400   -6.1410    0.0000 C   0  0
   22.7400   -6.9660    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09884

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16548

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   15.6280   -3.0600    0.0000 C   0  0  1  0  0  0
   16.3430   -3.4720    0.0000 C   0  0
   17.0570   -3.0600    0.0000 C   0  0
   17.0570   -2.2350    0.0000 C   0  0
   16.3430   -1.8220    0.0000 C   0  0  2  0  0  0
   15.6280   -2.2350    0.0000 C   0  0
   14.9140   -3.4720    0.0000 O   0  0
   16.3430   -4.2980    0.0000 O   0  0
   16.3430   -0.9980    0.0000 O   0  0
   17.7720   -1.8220    0.0000 O   0  0
   17.7720   -3.4720    0.0000 O   0  0
   14.9140   -1.8220    0.0000 O   0  0
   14.1990   -5.5350    0.0000 C   0  0
   14.1990   -6.3600    0.0000 C   0  0  1  0  0  0
   13.4850   -6.7720    0.0000 C   0  0
   14.9140   -5.1220    0.0000 O   0  0
   12.7700   -6.3600    0.0000 O   0  0
   14.9140   -4.2980    0.0000 P   0  0
   14.0890   -4.2980    0.0000 O   0  0
   15.7390   -4.2980    0.0000 O   0  0
   14.9140   -6.7720    0.0000 O   0  0
   17.7720   -7.5980    0.0000 C   0  0
   17.0570   -8.0100    0.0000 C   0  0
   16.3430   -7.5980    0.0000 C   0  0
   15.6280   -8.0100    0.0000 C   0  0
   14.9140   -7.5980    0.0000 C   0  0
   14.1990   -8.0100    0.0000 C   0  0
   13.4850   -7.5980    0.0000 C   0  0
   12.7700   -8.0100    0.0000 C   0  0
   12.7700   -8.8350    0.0000 C   0  0
   12.0560   -9.2480    0.0000 C   0  0
   11.3420   -8.8350    0.0000 C   0  0
   10.6270   -9.2480    0.0000 C   0  0
    9.9120   -8.8350    0.0000 C   0  0
    9.9120   -8.0100    0.0000 C   0  0
    9.1980   -7.5980    0.0000 C   0  0
    9.1980   -6.7720    0.0000 C   0  0
    9.9120   -6.3600    0.0000 C   0  0
   10.6270   -6.7720    0.0000 C   0  0
   11.3420   -6.3600    0.0000 C   0  0
   12.0560   -6.7720    0.0000 C   0  0
   12.0560   -7.5980    0.0000 O   0  0
   18.4860   -5.5350    0.0000 C   0  0
   19.2010   -5.1220    0.0000 C   0  0
   19.2010   -4.2980    0.0000 C   0  0
   19.9150   -3.8850    0.0000 C   0  0
   19.9150   -3.0600    0.0000 C   0  0
   20.6300   -2.6480    0.0000 C   0  0
   21.3440   -3.0600    0.0000 C   0  0
   21.3440   -3.8850    0.0000 C   0  0
   22.0590   -4.2980    0.0000 C   0  0
   22.0590   -5.1220    0.0000 C   0  0
   21.3440   -5.5350    0.0000 C   0  0
   21.3440   -6.3600    0.0000 C   0  0
   20.6300   -6.7720    0.0000 C   0  0
   19.9150   -6.3600    0.0000 C   0  0
   19.2010   -6.7720    0.0000 C   0  0
   18.4860   -6.3600    0.0000 C   0  0
   17.7720   -6.7720    0.0000 C   0  0
   17.0570   -6.3600    0.0000 C   0  0
   16.3430   -6.7720    0.0000 C   0  0
   15.6280   -6.3600    0.0000 C   0  0
   15.6280   -5.5350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09885

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16549

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.6310   -2.6250    0.0000 C   0  0  1  0  0  0
   18.3460   -3.0380    0.0000 C   0  0
   19.0600   -2.6250    0.0000 C   0  0
   19.0600   -1.8000    0.0000 C   0  0
   18.3460   -1.3880    0.0000 C   0  0  2  0  0  0
   17.6310   -1.8000    0.0000 C   0  0
   16.9170   -3.0380    0.0000 O   0  0
   18.3460   -3.8620    0.0000 O   0  0
   18.3460   -0.5620    0.0000 O   0  0
   19.7740   -1.3880    0.0000 O   0  0
   19.7740   -3.0380    0.0000 O   0  0
   16.9170   -1.3880    0.0000 O   0  0
   16.2020   -5.1000    0.0000 C   0  0
   16.2020   -5.9250    0.0000 C   0  0  1  0  0  0
   15.4880   -6.3380    0.0000 C   0  0
   16.9170   -4.6880    0.0000 O   0  0
   14.7730   -5.9250    0.0000 O   0  0
   16.9170   -3.8620    0.0000 P   0  0
   16.0920   -3.8620    0.0000 O   0  0
   17.7420   -3.8620    0.0000 O   0  0
   16.9170   -6.3380    0.0000 O   0  0
   11.2010   -7.1620    0.0000 C   0  0
   10.4860   -7.5750    0.0000 C   0  0
   10.4860   -8.4000    0.0000 C   0  0
    9.7720   -8.8120    0.0000 C   0  0
    9.7720   -9.6380    0.0000 C   0  0
    9.0570  -10.0500    0.0000 C   0  0
    8.3430   -9.6380    0.0000 C   0  0
    8.3430   -8.8120    0.0000 C   0  0
    7.6280   -8.4000    0.0000 C   0  0
    7.6280   -7.5750    0.0000 C   0  0
    8.3430   -7.1620    0.0000 C   0  0
    8.3430   -6.3380    0.0000 C   0  0
    9.0570   -5.9250    0.0000 C   0  0
    9.7720   -6.3380    0.0000 C   0  0
   10.4860   -5.9250    0.0000 C   0  0
   11.2010   -6.3380    0.0000 C   0  0
   11.9150   -5.9250    0.0000 C   0  0
   12.6300   -6.3380    0.0000 C   0  0
   13.3440   -5.9250    0.0000 C   0  0
   14.0590   -6.3380    0.0000 C   0  0
   14.0590   -7.1620    0.0000 O   0  0
   28.3480   -6.3380    0.0000 C   0  0
   27.6340   -5.9250    0.0000 C   0  0
   26.9190   -6.3380    0.0000 C   0  0
   26.2050   -5.9250    0.0000 C   0  0
   25.4900   -6.3380    0.0000 C   0  0
   24.7760   -5.9250    0.0000 C   0  0
   24.0610   -6.3380    0.0000 C   0  0
   23.3470   -5.9250    0.0000 C   0  0
   22.6320   -6.3380    0.0000 C   0  0
   21.9180   -5.9250    0.0000 C   0  0
   21.2030   -6.3380    0.0000 C   0  0
   20.4890   -5.9250    0.0000 C   0  0
   19.7740   -6.3380    0.0000 C   0  0
   19.0600   -5.9250    0.0000 C   0  0
   18.3460   -6.3380    0.0000 C   0  0
   17.6310   -5.9250    0.0000 C   0  0
   17.6310   -5.1000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB09886

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16550

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.9080   -2.6430    0.0000 C   0  0  1  0  0  0
   17.6230   -3.0560    0.0000 C   0  0
   18.3370   -2.6430    0.0000 C   0  0
   18.3370   -1.8180    0.0000 C   0  0
   17.6230   -1.4060    0.0000 C   0  0  2  0  0  0
   16.9080   -1.8180    0.0000 C   0  0
   16.1940   -3.0560    0.0000 O   0  0
   17.6230   -3.8810    0.0000 O   0  0
   17.6230   -0.5810    0.0000 O   0  0
   19.0520   -1.4060    0.0000 O   0  0
   19.0520   -3.0560    0.0000 O   0  0
   16.1940   -1.4060    0.0000 O   0  0
   15.4800   -5.1180    0.0000 C   0  0
   15.4800   -5.9430    0.0000 C   0  0  1  0  0  0
   14.7650   -6.3560    0.0000 C   0  0
   16.1940   -4.7060    0.0000 O   0  0
   14.0510   -5.9430    0.0000 O   0  0
   16.1940   -3.8810    0.0000 P   0  0
   15.3690   -3.8810    0.0000 O   0  0
   17.0190   -3.8810    0.0000 O   0  0
   16.1940   -6.3560    0.0000 O   0  0
   10.4780   -7.1810    0.0000 C   0  0
    9.7640   -7.5930    0.0000 C   0  0
    9.7640   -8.4180    0.0000 C   0  0
    9.0490   -8.8310    0.0000 C   0  0
    9.0490   -9.6560    0.0000 C   0  0
    8.3350  -10.0680    0.0000 C   0  0
    7.6200   -9.6560    0.0000 C   0  0
    7.6200   -8.8310    0.0000 C   0  0
    6.9060   -8.4180    0.0000 C   0  0
    6.9060   -7.5930    0.0000 C   0  0
    7.6200   -7.1810    0.0000 C   0  0
    7.6200   -6.3560    0.0000 C   0  0
    8.3350   -5.9430    0.0000 C   0  0
    9.0490   -6.3560    0.0000 C   0  0
    9.7640   -5.9430    0.0000 C   0  0
   10.4780   -6.3560    0.0000 C   0  0
   11.1930   -5.9430    0.0000 C   0  0
   11.9070   -6.3560    0.0000 C   0  0
   12.6220   -5.9430    0.0000 C   0  0
   13.3360   -6.3560    0.0000 C   0  0
   13.3360   -7.1810    0.0000 O   0  0
   29.0540   -6.3560    0.0000 C   0  0
   28.3400   -5.9430    0.0000 C   0  0
   27.6260   -6.3560    0.0000 C   0  0
   26.9110   -5.9430    0.0000 C   0  0
   26.1970   -6.3560    0.0000 C   0  0
   25.4820   -5.9430    0.0000 C   0  0
   24.7680   -6.3560    0.0000 C   0  0
   24.0530   -5.9430    0.0000 C   0  0
   23.3390   -6.3560    0.0000 C   0  0
   22.6240   -5.9430    0.0000 C   0  0
   21.9100   -6.3560    0.0000 C   0  0
   21.1950   -5.9430    0.0000 C   0  0
   20.4810   -6.3560    0.0000 C   0  0
   19.7660   -5.9430    0.0000 C   0  0
   19.0520   -6.3560    0.0000 C   0  0
   18.3370   -5.9430    0.0000 C   0  0
   17.6230   -6.3560    0.0000 C   0  0
   16.9080   -5.9430    0.0000 C   0  0
   16.9080   -5.1180    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB09887

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16551

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.0960   -9.7960    0.0000 C   0  0  1  0  0  0
   26.3810   -9.3830    0.0000 C   0  0
   25.6660   -9.7960    0.0000 C   0  0
   25.6660  -10.6200    0.0000 C   0  0
   26.3810  -11.0330    0.0000 C   0  0  2  0  0  0
   27.0960  -10.6200    0.0000 C   0  0
   27.8100   -9.3830    0.0000 O   0  0
   26.3810   -8.5580    0.0000 O   0  0
   26.3810  -11.8580    0.0000 O   0  0
   24.9520  -11.0330    0.0000 O   0  0
   24.9520   -9.3830    0.0000 O   0  0
   27.8100  -11.0330    0.0000 O   0  0
   28.5240   -7.3200    0.0000 C   0  0
   28.5240   -6.4960    0.0000 C   0  0  1  0  0  0
   27.8100   -6.0830    0.0000 C   0  0
   27.8100   -7.7330    0.0000 O   0  0
   27.0960   -6.4960    0.0000 O   0  0
   27.8100   -8.5580    0.0000 P   0  0
   28.6350   -8.5580    0.0000 O   0  0
   26.9850   -8.5580    0.0000 O   0  0
   29.2390   -6.0830    0.0000 O   0  0
   20.6650   -0.3080    0.0000 C   0  0
   20.6650   -1.1330    0.0000 C   0  0
   21.3800   -1.5460    0.0000 C   0  0
   21.3800   -2.3700    0.0000 C   0  0
   22.0940   -2.7830    0.0000 C   0  0
   22.0940   -3.6080    0.0000 C   0  0
   21.3800   -4.0200    0.0000 C   0  0
   20.6650   -3.6080    0.0000 C   0  0
   19.9510   -4.0200    0.0000 C   0  0
   19.9510   -4.8460    0.0000 C   0  0
   20.6650   -5.2580    0.0000 C   0  0
   20.6650   -6.0830    0.0000 C   0  0
   21.3800   -6.4960    0.0000 C   0  0
   22.0940   -6.0830    0.0000 C   0  0
   22.8090   -6.4960    0.0000 C   0  0
   23.5230   -6.0830    0.0000 C   0  0
   24.2380   -6.4960    0.0000 C   0  0
   24.9520   -6.0830    0.0000 C   0  0
   25.6660   -6.4960    0.0000 C   0  0
   26.3810   -6.0830    0.0000 C   0  0
   26.3810   -5.2580    0.0000 O   0  0
   41.3850   -4.8460    0.0000 C   0  0
   40.6700   -5.2580    0.0000 C   0  0
   39.9560   -4.8460    0.0000 C   0  0
   39.2420   -5.2580    0.0000 C   0  0
   38.5270   -4.8460    0.0000 C   0  0
   37.8120   -5.2580    0.0000 C   0  0
   37.8120   -6.0830    0.0000 C   0  0
   37.0980   -6.4960    0.0000 C   0  0
   36.3840   -6.0830    0.0000 C   0  0
   35.6690   -6.4960    0.0000 C   0  0
   34.9550   -6.0830    0.0000 C   0  0
   34.2400   -6.4960    0.0000 C   0  0
   33.5260   -6.0830    0.0000 C   0  0
   32.8110   -6.4960    0.0000 C   0  0
   32.0970   -6.0830    0.0000 C   0  0
   31.3820   -6.4960    0.0000 C   0  0
   30.6680   -6.0830    0.0000 C   0  0
   29.9530   -6.4960    0.0000 C   0  0
   29.9530   -7.3200    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB09888

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16552

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.0720   -9.7560    0.0000 C   0  0  1  0  0  0
   26.3580   -9.3430    0.0000 C   0  0
   25.6440   -9.7560    0.0000 C   0  0
   25.6440  -10.5810    0.0000 C   0  0
   26.3580  -10.9930    0.0000 C   0  0  2  0  0  0
   27.0720  -10.5810    0.0000 C   0  0
   27.7870   -9.3430    0.0000 O   0  0
   26.3580   -8.5180    0.0000 O   0  0
   26.3580  -11.8180    0.0000 O   0  0
   24.9290  -10.9930    0.0000 O   0  0
   24.9290   -9.3430    0.0000 O   0  0
   27.7870  -10.9930    0.0000 O   0  0
   28.5010   -7.2810    0.0000 C   0  0
   28.5010   -6.4560    0.0000 C   0  0  1  0  0  0
   27.7870   -6.0430    0.0000 C   0  0
   27.7870   -7.6930    0.0000 O   0  0
   27.0720   -6.4560    0.0000 O   0  0
   27.7870   -8.5180    0.0000 P   0  0
   28.6120   -8.5180    0.0000 O   0  0
   26.9620   -8.5180    0.0000 O   0  0
   29.2160   -6.0430    0.0000 O   0  0
   20.6420   -0.2680    0.0000 C   0  0
   20.6420   -1.0930    0.0000 C   0  0
   21.3570   -1.5060    0.0000 C   0  0
   21.3570   -2.3310    0.0000 C   0  0
   22.0710   -2.7430    0.0000 C   0  0
   22.0710   -3.5680    0.0000 C   0  0
   21.3570   -3.9810    0.0000 C   0  0
   20.6420   -3.5680    0.0000 C   0  0
   19.9280   -3.9810    0.0000 C   0  0
   19.9280   -4.8060    0.0000 C   0  0
   20.6420   -5.2180    0.0000 C   0  0
   20.6420   -6.0430    0.0000 C   0  0
   21.3570   -6.4560    0.0000 C   0  0
   22.0710   -6.0430    0.0000 C   0  0
   22.7860   -6.4560    0.0000 C   0  0
   23.5000   -6.0430    0.0000 C   0  0
   24.2140   -6.4560    0.0000 C   0  0
   24.9290   -6.0430    0.0000 C   0  0
   25.6440   -6.4560    0.0000 C   0  0
   26.3580   -6.0430    0.0000 C   0  0
   26.3580   -5.2180    0.0000 O   0  0
   41.3620   -4.8060    0.0000 C   0  0
   40.6470   -5.2180    0.0000 C   0  0
   39.9330   -4.8060    0.0000 C   0  0
   39.2180   -5.2180    0.0000 C   0  0
   38.5040   -4.8060    0.0000 C   0  0
   37.7900   -5.2180    0.0000 C   0  0
   37.0750   -4.8060    0.0000 C   0  0
   36.3610   -5.2180    0.0000 C   0  0
   36.3610   -6.0430    0.0000 C   0  0
   35.6460   -6.4560    0.0000 C   0  0
   34.9320   -6.0430    0.0000 C   0  0
   34.2170   -6.4560    0.0000 C   0  0
   33.5030   -6.0430    0.0000 C   0  0
   32.7880   -6.4560    0.0000 C   0  0
   32.0740   -6.0430    0.0000 C   0  0
   31.3590   -6.4560    0.0000 C   0  0
   30.6450   -6.0430    0.0000 C   0  0
   29.9300   -6.4560    0.0000 C   0  0
   29.9300   -7.2810    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB09889

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16553

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   26.6580   -9.6360    0.0000 C   0  0  1  0  0  0
   25.9430   -9.2230    0.0000 C   0  0
   25.2290   -9.6360    0.0000 C   0  0
   25.2290  -10.4610    0.0000 C   0  0
   25.9430  -10.8730    0.0000 C   0  0  2  0  0  0
   26.6580  -10.4610    0.0000 C   0  0
   27.3720   -9.2230    0.0000 O   0  0
   25.9430   -8.3980    0.0000 O   0  0
   25.9430  -11.6980    0.0000 O   0  0
   24.5140  -10.8730    0.0000 O   0  0
   24.5140   -9.2230    0.0000 O   0  0
   27.3720  -10.8730    0.0000 O   0  0
   28.0860   -7.1610    0.0000 C   0  0
   28.0860   -6.3360    0.0000 C   0  0  1  0  0  0
   27.3720   -5.9230    0.0000 C   0  0
   27.3720   -7.5730    0.0000 O   0  0
   26.6580   -6.3360    0.0000 O   0  0
   27.3720   -8.3980    0.0000 P   0  0
   28.1970   -8.3980    0.0000 O   0  0
   26.5470   -8.3980    0.0000 O   0  0
   28.8010   -5.9230    0.0000 O   0  0
   20.2270   -0.1480    0.0000 C   0  0
   20.2270   -0.9730    0.0000 C   0  0
   20.9420   -1.3860    0.0000 C   0  0
   20.9420   -2.2110    0.0000 C   0  0
   21.6560   -2.6230    0.0000 C   0  0
   21.6560   -3.4480    0.0000 C   0  0
   20.9420   -3.8610    0.0000 C   0  0
   20.2270   -3.4480    0.0000 C   0  0
   19.5130   -3.8610    0.0000 C   0  0
   19.5130   -4.6860    0.0000 C   0  0
   20.2270   -5.0980    0.0000 C   0  0
   20.2270   -5.9230    0.0000 C   0  0
   20.9420   -6.3360    0.0000 C   0  0
   21.6560   -5.9230    0.0000 C   0  0
   22.3710   -6.3360    0.0000 C   0  0
   23.0850   -5.9230    0.0000 C   0  0
   23.8000   -6.3360    0.0000 C   0  0
   24.5140   -5.9230    0.0000 C   0  0
   25.2290   -6.3360    0.0000 C   0  0
   25.9430   -5.9230    0.0000 C   0  0
   25.9430   -5.0980    0.0000 O   0  0
   33.0880   -3.4480    0.0000 C   0  0
   33.8020   -3.8610    0.0000 C   0  0
   34.5170   -3.4480    0.0000 C   0  0
   35.2310   -3.8610    0.0000 C   0  0
   35.9460   -3.4480    0.0000 C   0  0
   36.6600   -3.8610    0.0000 C   0  0
   36.6600   -4.6860    0.0000 C   0  0
   35.9460   -5.0980    0.0000 C   0  0
   35.9460   -5.9230    0.0000 C   0  0
   35.2310   -6.3360    0.0000 C   0  0
   34.5170   -5.9230    0.0000 C   0  0
   33.8020   -6.3360    0.0000 C   0  0
   33.0880   -5.9230    0.0000 C   0  0
   32.3730   -6.3360    0.0000 C   0  0
   31.6590   -5.9230    0.0000 C   0  0
   30.9440   -6.3360    0.0000 C   0  0
   30.2300   -5.9230    0.0000 C   0  0
   29.5160   -6.3360    0.0000 C   0  0
   29.5160   -7.1610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09890

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16554

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   25.7870   -9.0160    0.0000 C   0  0  1  0  0  0
   25.0730   -8.6030    0.0000 C   0  0
   24.3580   -9.0160    0.0000 C   0  0
   24.3580   -9.8400    0.0000 C   0  0
   25.0730  -10.2530    0.0000 C   0  0  2  0  0  0
   25.7870   -9.8400    0.0000 C   0  0
   26.5020   -8.6030    0.0000 O   0  0
   25.0730   -7.7780    0.0000 O   0  0
   25.0730  -11.0780    0.0000 O   0  0
   23.6440  -10.2530    0.0000 O   0  0
   23.6440   -8.6030    0.0000 O   0  0
   26.5020  -10.2530    0.0000 O   0  0
   27.2160   -6.5400    0.0000 C   0  0
   27.2160   -5.7160    0.0000 C   0  0  1  0  0  0
   26.5020   -5.3030    0.0000 C   0  0
   26.5020   -6.9530    0.0000 O   0  0
   25.7870   -5.7160    0.0000 O   0  0
   26.5020   -7.7780    0.0000 P   0  0
   27.3270   -7.7780    0.0000 O   0  0
   25.6770   -7.7780    0.0000 O   0  0
   27.9310   -5.3030    0.0000 O   0  0
   19.3570    0.4720    0.0000 C   0  0
   19.3570   -0.3530    0.0000 C   0  0
   20.0710   -0.7660    0.0000 C   0  0
   20.0710   -1.5900    0.0000 C   0  0
   20.7860   -2.0030    0.0000 C   0  0
   20.7860   -2.8280    0.0000 C   0  0
   20.0710   -3.2400    0.0000 C   0  0
   19.3570   -2.8280    0.0000 C   0  0
   18.6420   -3.2400    0.0000 C   0  0
   18.6420   -4.0660    0.0000 C   0  0
   19.3570   -4.4780    0.0000 C   0  0
   19.3570   -5.3030    0.0000 C   0  0
   20.0710   -5.7160    0.0000 C   0  0
   20.7860   -5.3030    0.0000 C   0  0
   21.5000   -5.7160    0.0000 C   0  0
   22.2150   -5.3030    0.0000 C   0  0
   22.9290   -5.7160    0.0000 C   0  0
   23.6440   -5.3030    0.0000 C   0  0
   24.3580   -5.7160    0.0000 C   0  0
   25.0730   -5.3030    0.0000 C   0  0
   25.0730   -4.4780    0.0000 O   0  0
   27.9310    2.1220    0.0000 C   0  0
   28.6450    1.7100    0.0000 C   0  0
   28.6450    0.8840    0.0000 C   0  0
   29.3600    0.4720    0.0000 C   0  0
   29.3600   -0.3530    0.0000 C   0  0
   30.0740   -0.7660    0.0000 C   0  0
   30.0740   -1.5900    0.0000 C   0  0
   30.7880   -2.0030    0.0000 C   0  0
   31.5030   -1.5900    0.0000 C   0  0
   32.2170   -2.0030    0.0000 C   0  0
   32.2170   -2.8280    0.0000 C   0  0
   32.9320   -3.2400    0.0000 C   0  0
   32.9320   -4.0660    0.0000 C   0  0
   32.2170   -4.4780    0.0000 C   0  0
   32.2170   -5.3030    0.0000 C   0  0
   31.5030   -5.7160    0.0000 C   0  0
   30.7880   -5.3030    0.0000 C   0  0
   30.0740   -5.7160    0.0000 C   0  0
   29.3600   -5.3030    0.0000 C   0  0
   28.6450   -5.7160    0.0000 C   0  0
   28.6450   -6.5400    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09891

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16555

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.0240   -3.0600    0.0000 C   0  0  1  0  0  0
   17.7380   -3.4720    0.0000 C   0  0
   18.4530   -3.0600    0.0000 C   0  0
   18.4530   -2.2350    0.0000 C   0  0
   17.7380   -1.8220    0.0000 C   0  0  2  0  0  0
   17.0240   -2.2350    0.0000 C   0  0
   16.3090   -3.4720    0.0000 O   0  0
   17.7380   -4.2980    0.0000 O   0  0
   17.7380   -0.9980    0.0000 O   0  0
   19.1670   -1.8220    0.0000 O   0  0
   19.1670   -3.4720    0.0000 O   0  0
   16.3090   -1.8220    0.0000 O   0  0
   15.5950   -5.5350    0.0000 C   0  0
   15.5950   -6.3600    0.0000 C   0  0  1  0  0  0
   14.8800   -6.7720    0.0000 C   0  0
   16.3090   -5.1220    0.0000 O   0  0
   14.1660   -6.3600    0.0000 O   0  0
   16.3090   -4.2980    0.0000 P   0  0
   15.4840   -4.2980    0.0000 O   0  0
   17.1340   -4.2980    0.0000 O   0  0
   16.3090   -6.7720    0.0000 O   0  0
   10.5940   -7.5980    0.0000 C   0  0
    9.8790   -8.0100    0.0000 C   0  0
    9.8790   -8.8350    0.0000 C   0  0
    9.1650   -9.2480    0.0000 C   0  0
    9.1650  -10.0720    0.0000 C   0  0
    8.4500  -10.4850    0.0000 C   0  0
    7.7360  -10.0720    0.0000 C   0  0
    7.7360   -9.2480    0.0000 C   0  0
    7.0210   -8.8350    0.0000 C   0  0
    7.0210   -8.0100    0.0000 C   0  0
    7.7360   -7.5980    0.0000 C   0  0
    7.7360   -6.7720    0.0000 C   0  0
    8.4500   -6.3600    0.0000 C   0  0
    9.1650   -6.7720    0.0000 C   0  0
    9.8790   -6.3600    0.0000 C   0  0
   10.5940   -6.7720    0.0000 C   0  0
   11.3080   -6.3600    0.0000 C   0  0
   12.0220   -6.7720    0.0000 C   0  0
   12.7370   -6.3600    0.0000 C   0  0
   13.4510   -6.7720    0.0000 C   0  0
   13.4510   -7.5980    0.0000 O   0  0
   19.8820   -5.5350    0.0000 C   0  0
   20.5960   -5.1220    0.0000 C   0  0
   20.5960   -4.2980    0.0000 C   0  0
   21.3110   -3.8850    0.0000 C   0  0
   21.3110   -3.0600    0.0000 C   0  0
   22.0250   -2.6480    0.0000 C   0  0
   22.7400   -3.0600    0.0000 C   0  0
   22.7400   -3.8850    0.0000 C   0  0
   23.4540   -4.2980    0.0000 C   0  0
   23.4540   -5.1220    0.0000 C   0  0
   22.7400   -5.5350    0.0000 C   0  0
   22.7400   -6.3600    0.0000 C   0  0
   22.0250   -6.7720    0.0000 C   0  0
   21.3110   -6.3600    0.0000 C   0  0
   20.5960   -6.7720    0.0000 C   0  0
   19.8820   -6.3600    0.0000 C   0  0
   19.1670   -6.7720    0.0000 C   0  0
   18.4530   -6.3600    0.0000 C   0  0
   17.7380   -6.7720    0.0000 C   0  0
   17.0240   -6.3600    0.0000 C   0  0
   17.0240   -5.5350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09892

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16556

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   16.2500   -2.4390    0.0000 C   0  0  1  0  0  0
   16.9640   -2.8520    0.0000 C   0  0
   17.6790   -2.4390    0.0000 C   0  0
   17.6790   -1.6140    0.0000 C   0  0
   16.9640   -1.2020    0.0000 C   0  0  2  0  0  0
   16.2500   -1.6140    0.0000 C   0  0
   15.5350   -2.8520    0.0000 O   0  0
   16.9640   -3.6770    0.0000 O   0  0
   16.9640   -0.3770    0.0000 O   0  0
   18.3930   -1.2020    0.0000 O   0  0
   18.3930   -2.8520    0.0000 O   0  0
   15.5350   -1.2020    0.0000 O   0  0
   14.8210   -4.9140    0.0000 C   0  0
   14.8210   -5.7390    0.0000 C   0  0  1  0  0  0
   14.1060   -6.1520    0.0000 C   0  0
   15.5350   -4.5020    0.0000 O   0  0
   13.3920   -5.7390    0.0000 O   0  0
   15.5350   -3.6770    0.0000 P   0  0
   14.7100   -3.6770    0.0000 O   0  0
   16.3600   -3.6770    0.0000 O   0  0
   15.5350   -6.1520    0.0000 O   0  0
   16.2500  -10.6890    0.0000 C   0  0
   16.2500   -9.8640    0.0000 C   0  0
   15.5350   -9.4520    0.0000 C   0  0
   15.5350   -8.6270    0.0000 C   0  0
   14.8210   -8.2140    0.0000 C   0  0
   14.8210   -7.3890    0.0000 C   0  0
   14.1060   -6.9770    0.0000 C   0  0
   13.3920   -7.3890    0.0000 C   0  0
   13.3920   -8.2140    0.0000 C   0  0
   12.6770   -8.6270    0.0000 C   0  0
   11.9630   -8.2140    0.0000 C   0  0
   11.2480   -8.6270    0.0000 C   0  0
   10.5340   -8.2140    0.0000 C   0  0
   10.5340   -7.3890    0.0000 C   0  0
    9.8200   -6.9770    0.0000 C   0  0
    9.8200   -6.1520    0.0000 C   0  0
   10.5340   -5.7390    0.0000 C   0  0
   11.2480   -6.1520    0.0000 C   0  0
   11.9630   -5.7390    0.0000 C   0  0
   12.6770   -6.1520    0.0000 C   0  0
   12.6770   -6.9770    0.0000 O   0  0
   26.9670   -6.1520    0.0000 C   0  0
   26.2520   -5.7390    0.0000 C   0  0
   25.5380   -6.1520    0.0000 C   0  0
   24.8230   -5.7390    0.0000 C   0  0
   24.1090   -6.1520    0.0000 C   0  0
   23.3940   -5.7390    0.0000 C   0  0
   22.6800   -6.1520    0.0000 C   0  0
   21.9660   -5.7390    0.0000 C   0  0
   21.2510   -6.1520    0.0000 C   0  0
   20.5360   -5.7390    0.0000 C   0  0
   19.8220   -6.1520    0.0000 C   0  0
   19.1080   -5.7390    0.0000 C   0  0
   18.3930   -6.1520    0.0000 C   0  0
   17.6790   -5.7390    0.0000 C   0  0
   16.9640   -6.1520    0.0000 C   0  0
   16.2500   -5.7390    0.0000 C   0  0
   16.2500   -4.9140    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB09893

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16557

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   15.5720   -2.4640    0.0000 C   0  0  1  0  0  0
   16.2860   -2.8760    0.0000 C   0  0
   17.0010   -2.4640    0.0000 C   0  0
   17.0010   -1.6390    0.0000 C   0  0
   16.2860   -1.2260    0.0000 C   0  0  2  0  0  0
   15.5720   -1.6390    0.0000 C   0  0
   14.8570   -2.8760    0.0000 O   0  0
   16.2860   -3.7010    0.0000 O   0  0
   16.2860   -0.4010    0.0000 O   0  0
   17.7150   -1.2260    0.0000 O   0  0
   17.7150   -2.8760    0.0000 O   0  0
   14.8570   -1.2260    0.0000 O   0  0
   14.1430   -4.9390    0.0000 C   0  0
   14.1430   -5.7640    0.0000 C   0  0  1  0  0  0
   13.4280   -6.1760    0.0000 C   0  0
   14.8570   -4.5260    0.0000 O   0  0
   12.7140   -5.7640    0.0000 O   0  0
   14.8570   -3.7010    0.0000 P   0  0
   14.0320   -3.7010    0.0000 O   0  0
   15.6820   -3.7010    0.0000 O   0  0
   14.8570   -6.1760    0.0000 O   0  0
   15.5720  -10.7140    0.0000 C   0  0
   15.5720   -9.8890    0.0000 C   0  0
   14.8570   -9.4760    0.0000 C   0  0
   14.8570   -8.6510    0.0000 C   0  0
   14.1430   -8.2390    0.0000 C   0  0
   14.1430   -7.4140    0.0000 C   0  0
   13.4280   -7.0010    0.0000 C   0  0
   12.7140   -7.4140    0.0000 C   0  0
   12.7140   -8.2390    0.0000 C   0  0
   11.9990   -8.6510    0.0000 C   0  0
   11.2850   -8.2390    0.0000 C   0  0
   10.5700   -8.6510    0.0000 C   0  0
    9.8560   -8.2390    0.0000 C   0  0
    9.8560   -7.4140    0.0000 C   0  0
    9.1420   -7.0010    0.0000 C   0  0
    9.1420   -6.1760    0.0000 C   0  0
    9.8560   -5.7640    0.0000 C   0  0
   10.5700   -6.1760    0.0000 C   0  0
   11.2850   -5.7640    0.0000 C   0  0
   11.9990   -6.1760    0.0000 C   0  0
   11.9990   -7.0010    0.0000 O   0  0
   27.7180   -6.1760    0.0000 C   0  0
   27.0030   -5.7640    0.0000 C   0  0
   26.2890   -6.1760    0.0000 C   0  0
   25.5740   -5.7640    0.0000 C   0  0
   24.8600   -6.1760    0.0000 C   0  0
   24.1450   -5.7640    0.0000 C   0  0
   23.4310   -6.1760    0.0000 C   0  0
   22.7160   -5.7640    0.0000 C   0  0
   22.0020   -6.1760    0.0000 C   0  0
   21.2880   -5.7640    0.0000 C   0  0
   20.5730   -6.1760    0.0000 C   0  0
   19.8590   -5.7640    0.0000 C   0  0
   19.1440   -6.1760    0.0000 C   0  0
   18.4300   -5.7640    0.0000 C   0  0
   17.7150   -6.1760    0.0000 C   0  0
   17.0010   -5.7640    0.0000 C   0  0
   16.2860   -6.1760    0.0000 C   0  0
   15.5720   -5.7640    0.0000 C   0  0
   15.5720   -4.9390    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB09894

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16558

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   21.3340  -10.2150    0.0000 C   0  0  1  0  0  0
   20.6190   -9.8020    0.0000 C   0  0
   19.9050  -10.2150    0.0000 C   0  0
   19.9050  -11.0400    0.0000 C   0  0
   20.6190  -11.4520    0.0000 C   0  0  2  0  0  0
   21.3340  -11.0400    0.0000 C   0  0
   22.0480   -9.8020    0.0000 O   0  0
   20.6190   -8.9770    0.0000 O   0  0
   20.6190  -12.2770    0.0000 O   0  0
   19.1900  -11.4520    0.0000 O   0  0
   19.1900   -9.8020    0.0000 O   0  0
   22.0480  -11.4520    0.0000 O   0  0
   22.7630   -7.7400    0.0000 C   0  0
   22.7630   -6.9150    0.0000 C   0  0  1  0  0  0
   22.0480   -6.5020    0.0000 C   0  0
   22.0480   -8.1520    0.0000 O   0  0
   21.3340   -6.9150    0.0000 O   0  0
   22.0480   -8.9770    0.0000 P   0  0
   22.8730   -8.9770    0.0000 O   0  0
   21.2230   -8.9770    0.0000 O   0  0
   23.4770   -6.5020    0.0000 O   0  0
   12.7600   -6.9150    0.0000 C   0  0
   13.4740   -6.5020    0.0000 C   0  0
   13.4740   -5.6770    0.0000 C   0  0
   14.1890   -5.2650    0.0000 C   0  0
   14.1890   -4.4400    0.0000 C   0  0
   14.9030   -4.0270    0.0000 C   0  0
   15.6180   -4.4400    0.0000 C   0  0
   15.6180   -5.2650    0.0000 C   0  0
   16.3320   -5.6770    0.0000 C   0  0
   16.3320   -6.5020    0.0000 C   0  0
   15.6180   -6.9150    0.0000 C   0  0
   15.6180   -7.7400    0.0000 C   0  0
   16.3320   -8.1520    0.0000 C   0  0
   17.0470   -7.7400    0.0000 C   0  0
   17.0470   -6.9150    0.0000 C   0  0
   17.7610   -6.5020    0.0000 C   0  0
   18.4760   -6.9150    0.0000 C   0  0
   19.1900   -6.5020    0.0000 C   0  0
   19.9050   -6.9150    0.0000 C   0  0
   20.6190   -6.5020    0.0000 C   0  0
   20.6190   -5.6770    0.0000 O   0  0
   35.6230   -5.2650    0.0000 C   0  0
   34.9090   -5.6770    0.0000 C   0  0
   34.1940   -5.2650    0.0000 C   0  0
   33.4800   -5.6770    0.0000 C   0  0
   32.7650   -5.2650    0.0000 C   0  0
   32.0510   -5.6770    0.0000 C   0  0
   32.0510   -6.5020    0.0000 C   0  0
   31.3360   -6.9150    0.0000 C   0  0
   30.6220   -6.5020    0.0000 C   0  0
   29.9070   -6.9150    0.0000 C   0  0
   29.1930   -6.5020    0.0000 C   0  0
   28.4780   -6.9150    0.0000 C   0  0
   27.7640   -6.5020    0.0000 C   0  0
   27.0490   -6.9150    0.0000 C   0  0
   26.3350   -6.5020    0.0000 C   0  0
   25.6200   -6.9150    0.0000 C   0  0
   24.9060   -6.5020    0.0000 C   0  0
   24.1920   -6.9150    0.0000 C   0  0
   24.1920   -7.7400    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB09895

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16559

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   21.3110  -10.1750    0.0000 C   0  0  1  0  0  0
   20.5960   -9.7620    0.0000 C   0  0
   19.8820  -10.1750    0.0000 C   0  0
   19.8820  -11.0000    0.0000 C   0  0
   20.5960  -11.4120    0.0000 C   0  0  2  0  0  0
   21.3110  -11.0000    0.0000 C   0  0
   22.0250   -9.7620    0.0000 O   0  0
   20.5960   -8.9370    0.0000 O   0  0
   20.5960  -12.2370    0.0000 O   0  0
   19.1670  -11.4120    0.0000 O   0  0
   19.1670   -9.7620    0.0000 O   0  0
   22.0250  -11.4120    0.0000 O   0  0
   22.7400   -7.7000    0.0000 C   0  0
   22.7400   -6.8750    0.0000 C   0  0  1  0  0  0
   22.0250   -6.4620    0.0000 C   0  0
   22.0250   -8.1120    0.0000 O   0  0
   21.3110   -6.8750    0.0000 O   0  0
   22.0250   -8.9370    0.0000 P   0  0
   22.8500   -8.9370    0.0000 O   0  0
   21.2000   -8.9370    0.0000 O   0  0
   23.4540   -6.4620    0.0000 O   0  0
   12.7370   -6.8750    0.0000 C   0  0
   13.4510   -6.4620    0.0000 C   0  0
   13.4510   -5.6370    0.0000 C   0  0
   14.1660   -5.2250    0.0000 C   0  0
   14.1660   -4.4000    0.0000 C   0  0
   14.8800   -3.9870    0.0000 C   0  0
   15.5950   -4.4000    0.0000 C   0  0
   15.5950   -5.2250    0.0000 C   0  0
   16.3090   -5.6370    0.0000 C   0  0
   16.3090   -6.4620    0.0000 C   0  0
   15.5950   -6.8750    0.0000 C   0  0
   15.5950   -7.7000    0.0000 C   0  0
   16.3090   -8.1120    0.0000 C   0  0
   17.0240   -7.7000    0.0000 C   0  0
   17.0240   -6.8750    0.0000 C   0  0
   17.7380   -6.4620    0.0000 C   0  0
   18.4530   -6.8750    0.0000 C   0  0
   19.1670   -6.4620    0.0000 C   0  0
   19.8820   -6.8750    0.0000 C   0  0
   20.5960   -6.4620    0.0000 C   0  0
   20.5960   -5.6370    0.0000 O   0  0
   35.6000   -5.2250    0.0000 C   0  0
   34.8860   -5.6370    0.0000 C   0  0
   34.1710   -5.2250    0.0000 C   0  0
   33.4570   -5.6370    0.0000 C   0  0
   32.7420   -5.2250    0.0000 C   0  0
   32.0280   -5.6370    0.0000 C   0  0
   31.3130   -5.2250    0.0000 C   0  0
   30.5990   -5.6370    0.0000 C   0  0
   30.5990   -6.4620    0.0000 C   0  0
   29.8840   -6.8750    0.0000 C   0  0
   29.1700   -6.4620    0.0000 C   0  0
   28.4550   -6.8750    0.0000 C   0  0
   27.7410   -6.4620    0.0000 C   0  0
   27.0260   -6.8750    0.0000 C   0  0
   26.3120   -6.4620    0.0000 C   0  0
   25.5970   -6.8750    0.0000 C   0  0
   24.8830   -6.4620    0.0000 C   0  0
   24.1680   -6.8750    0.0000 C   0  0
   24.1680   -7.7000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB09896

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16560

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.8470   -2.4860    0.0000 C   0  0  1  0  0  0
   15.5610   -2.8990    0.0000 C   0  0
   16.2760   -2.4860    0.0000 C   0  0
   16.2760   -1.6610    0.0000 C   0  0
   15.5610   -1.2490    0.0000 C   0  0  2  0  0  0
   14.8470   -1.6610    0.0000 C   0  0
   14.1320   -2.8990    0.0000 O   0  0
   15.5610   -3.7240    0.0000 O   0  0
   15.5610   -0.4240    0.0000 O   0  0
   16.9900   -1.2490    0.0000 O   0  0
   16.9900   -2.8990    0.0000 O   0  0
   14.1320   -1.2490    0.0000 O   0  0
   13.4180   -4.9610    0.0000 C   0  0
   13.4180   -5.7860    0.0000 C   0  0  1  0  0  0
   12.7030   -6.1990    0.0000 C   0  0
   14.1320   -4.5490    0.0000 O   0  0
   11.9890   -5.7860    0.0000 O   0  0
   14.1320   -3.7240    0.0000 P   0  0
   13.3070   -3.7240    0.0000 O   0  0
   14.9570   -3.7240    0.0000 O   0  0
   14.1320   -6.1990    0.0000 O   0  0
   14.8470  -10.7360    0.0000 C   0  0
   14.8470   -9.9110    0.0000 C   0  0
   14.1320   -9.4990    0.0000 C   0  0
   14.1320   -8.6740    0.0000 C   0  0
   13.4180   -8.2610    0.0000 C   0  0
   13.4180   -7.4360    0.0000 C   0  0
   12.7030   -7.0240    0.0000 C   0  0
   11.9890   -7.4360    0.0000 C   0  0
   11.9890   -8.2610    0.0000 C   0  0
   11.2740   -8.6740    0.0000 C   0  0
   10.5600   -8.2610    0.0000 C   0  0
    9.8460   -8.6740    0.0000 C   0  0
    9.1310   -8.2610    0.0000 C   0  0
    9.1310   -7.4360    0.0000 C   0  0
    8.4170   -7.0240    0.0000 C   0  0
    8.4170   -6.1990    0.0000 C   0  0
    9.1310   -5.7860    0.0000 C   0  0
    9.8460   -6.1990    0.0000 C   0  0
   10.5600   -5.7860    0.0000 C   0  0
   11.2740   -6.1990    0.0000 C   0  0
   11.2740   -7.0240    0.0000 O   0  0
   28.4220   -6.1990    0.0000 C   0  0
   27.7070   -5.7860    0.0000 C   0  0
   26.9930   -6.1990    0.0000 C   0  0
   26.2780   -5.7860    0.0000 C   0  0
   25.5640   -6.1990    0.0000 C   0  0
   24.8500   -5.7860    0.0000 C   0  0
   24.1350   -6.1990    0.0000 C   0  0
   23.4200   -5.7860    0.0000 C   0  0
   22.7060   -6.1990    0.0000 C   0  0
   21.9920   -5.7860    0.0000 C   0  0
   21.2770   -6.1990    0.0000 C   0  0
   20.5630   -5.7860    0.0000 C   0  0
   19.8480   -6.1990    0.0000 C   0  0
   19.1340   -5.7860    0.0000 C   0  0
   18.4190   -6.1990    0.0000 C   0  0
   17.7050   -5.7860    0.0000 C   0  0
   16.9900   -6.1990    0.0000 C   0  0
   16.2760   -5.7860    0.0000 C   0  0
   15.5610   -6.1990    0.0000 C   0  0
   14.8470   -5.7860    0.0000 C   0  0
   14.8470   -4.9610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:4(5Z,8Z,11Z,14Z)/20:0)

> <Source_Id>
HMDB09897

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(5Z,8Z,11Z,14Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16561

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   21.4560  -10.1890    0.0000 C   0  0  1  0  0  0
   20.7410   -9.7760    0.0000 C   0  0
   20.0270  -10.1890    0.0000 C   0  0
   20.0270  -11.0140    0.0000 C   0  0
   20.7410  -11.4260    0.0000 C   0  0  2  0  0  0
   21.4560  -11.0140    0.0000 C   0  0
   22.1700   -9.7760    0.0000 O   0  0
   20.7410   -8.9510    0.0000 O   0  0
   20.7410  -12.2510    0.0000 O   0  0
   19.3120  -11.4260    0.0000 O   0  0
   19.3120   -9.7760    0.0000 O   0  0
   22.1700  -11.4260    0.0000 O   0  0
   22.8850   -7.7140    0.0000 C   0  0
   22.8850   -6.8890    0.0000 C   0  0  1  0  0  0
   22.1700   -6.4760    0.0000 C   0  0
   22.1700   -8.1260    0.0000 O   0  0
   21.4560   -6.8890    0.0000 O   0  0
   22.1700   -8.9510    0.0000 P   0  0
   22.9950   -8.9510    0.0000 O   0  0
   21.3450   -8.9510    0.0000 O   0  0
   23.5990   -6.4760    0.0000 O   0  0
   12.8820   -6.8890    0.0000 C   0  0
   13.5960   -6.4760    0.0000 C   0  0
   13.5960   -5.6510    0.0000 C   0  0
   14.3110   -5.2390    0.0000 C   0  0
   14.3110   -4.4140    0.0000 C   0  0
   15.0260   -4.0010    0.0000 C   0  0
   15.7400   -4.4140    0.0000 C   0  0
   15.7400   -5.2390    0.0000 C   0  0
   16.4540   -5.6510    0.0000 C   0  0
   16.4540   -6.4760    0.0000 C   0  0
   15.7400   -6.8890    0.0000 C   0  0
   15.7400   -7.7140    0.0000 C   0  0
   16.4540   -8.1260    0.0000 C   0  0
   17.1690   -7.7140    0.0000 C   0  0
   17.1690   -6.8890    0.0000 C   0  0
   17.8830   -6.4760    0.0000 C   0  0
   18.5980   -6.8890    0.0000 C   0  0
   19.3120   -6.4760    0.0000 C   0  0
   20.0270   -6.8890    0.0000 C   0  0
   20.7410   -6.4760    0.0000 C   0  0
   20.7410   -5.6510    0.0000 O   0  0
   37.1740   -5.2390    0.0000 C   0  0
   36.4600   -5.6510    0.0000 C   0  0
   35.7450   -5.2390    0.0000 C   0  0
   35.0310   -5.6510    0.0000 C   0  0
   34.3160   -5.2390    0.0000 C   0  0
   33.6020   -5.6510    0.0000 C   0  0
   32.8870   -5.2390    0.0000 C   0  0
   32.1730   -5.6510    0.0000 C   0  0
   32.1730   -6.4760    0.0000 C   0  0
   31.4580   -6.8890    0.0000 C   0  0
   30.7440   -6.4760    0.0000 C   0  0
   30.0290   -6.8890    0.0000 C   0  0
   29.3150   -6.4760    0.0000 C   0  0
   28.6000   -6.8890    0.0000 C   0  0
   27.8860   -6.4760    0.0000 C   0  0
   27.1720   -6.8890    0.0000 C   0  0
   26.4570   -6.4760    0.0000 C   0  0
   25.7420   -6.8890    0.0000 C   0  0
   25.0280   -6.4760    0.0000 C   0  0
   24.3140   -6.8890    0.0000 C   0  0
   24.3140   -7.7140    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

> <Source_Id>
HMDB09898

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16562

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.5830   -2.5490    0.0000 C   0  0  1  0  0  0
   18.2980   -2.9620    0.0000 C   0  0
   19.0120   -2.5490    0.0000 C   0  0
   19.0120   -1.7240    0.0000 C   0  0
   18.2980   -1.3120    0.0000 C   0  0  2  0  0  0
   17.5830   -1.7240    0.0000 C   0  0
   16.8690   -2.9620    0.0000 O   0  0
   18.2980   -3.7870    0.0000 O   0  0
   18.2980   -0.4870    0.0000 O   0  0
   19.7270   -1.3120    0.0000 O   0  0
   19.7270   -2.9620    0.0000 O   0  0
   16.8690   -1.3120    0.0000 O   0  0
   16.1540   -5.0240    0.0000 C   0  0
   16.1540   -5.8490    0.0000 C   0  0  1  0  0  0
   15.4400   -6.2620    0.0000 C   0  0
   16.8690   -4.6120    0.0000 O   0  0
   14.7260   -5.8490    0.0000 O   0  0
   16.8690   -3.7870    0.0000 P   0  0
   16.0440   -3.7870    0.0000 O   0  0
   17.6940   -3.7870    0.0000 O   0  0
   16.8690   -6.2620    0.0000 O   0  0
   11.8680   -8.3240    0.0000 C   0  0
   11.1530   -8.7370    0.0000 C   0  0
   11.1530   -9.5620    0.0000 C   0  0
   10.4390   -9.9740    0.0000 C   0  0
    9.7240   -9.5620    0.0000 C   0  0
    9.0100   -9.9740    0.0000 C   0  0
    8.2950   -9.5620    0.0000 C   0  0
    8.2950   -8.7370    0.0000 C   0  0
    7.5810   -8.3240    0.0000 C   0  0
    7.5810   -7.4990    0.0000 C   0  0
    8.2950   -7.0870    0.0000 C   0  0
    8.2950   -6.2620    0.0000 C   0  0
    9.0100   -5.8490    0.0000 C   0  0
    9.7240   -6.2620    0.0000 C   0  0
   10.4390   -5.8490    0.0000 C   0  0
   11.1530   -6.2620    0.0000 C   0  0
   11.8680   -5.8490    0.0000 C   0  0
   12.5820   -6.2620    0.0000 C   0  0
   13.2970   -5.8490    0.0000 C   0  0
   14.0110   -6.2620    0.0000 C   0  0
   14.0110   -7.0870    0.0000 O   0  0
   28.3000   -6.2620    0.0000 C   0  0
   27.5860   -5.8490    0.0000 C   0  0
   26.8720   -6.2620    0.0000 C   0  0
   26.1570   -5.8490    0.0000 C   0  0
   25.4430   -6.2620    0.0000 C   0  0
   24.7280   -5.8490    0.0000 C   0  0
   24.0140   -6.2620    0.0000 C   0  0
   23.2990   -5.8490    0.0000 C   0  0
   22.5850   -6.2620    0.0000 C   0  0
   21.8700   -5.8490    0.0000 C   0  0
   21.1560   -6.2620    0.0000 C   0  0
   20.4410   -5.8490    0.0000 C   0  0
   19.7270   -6.2620    0.0000 C   0  0
   19.0120   -5.8490    0.0000 C   0  0
   18.2980   -6.2620    0.0000 C   0  0
   17.5830   -5.8490    0.0000 C   0  0
   17.5830   -5.0240    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 58  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PI(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB09899

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16563

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   16.8620   -2.5700    0.0000 C   0  0  1  0  0  0
   17.5770   -2.9830    0.0000 C   0  0
   18.2910   -2.5700    0.0000 C   0  0
   18.2910   -1.7450    0.0000 C   0  0
   17.5770   -1.3330    0.0000 C   0  0  2  0  0  0
   16.8620   -1.7450    0.0000 C   0  0
   16.1480   -2.9830    0.0000 O   0  0
   17.5770   -3.8080    0.0000 O   0  0
   17.5770   -0.5080    0.0000 O   0  0
   19.0060   -1.3330    0.0000 O   0  0
   19.0060   -2.9830    0.0000 O   0  0
   16.1480   -1.3330    0.0000 O   0  0
   15.4340   -5.0450    0.0000 C   0  0
   15.4340   -5.8700    0.0000 C   0  0  1  0  0  0
   14.7190   -6.2830    0.0000 C   0  0
   16.1480   -4.6330    0.0000 O   0  0
   14.0040   -5.8700    0.0000 O   0  0
   16.1480   -3.8080    0.0000 P   0  0
   15.3230   -3.8080    0.0000 O   0  0
   16.9730   -3.8080    0.0000 O   0  0
   16.1480   -6.2830    0.0000 O   0  0
   11.1470   -8.3450    0.0000 C   0  0
   10.4320   -8.7580    0.0000 C   0  0
   10.4320   -9.5830    0.0000 C   0  0
    9.7180   -9.9950    0.0000 C   0  0
    9.0030   -9.5830    0.0000 C   0  0
    8.2890   -9.9950    0.0000 C   0  0
    7.5740   -9.5830    0.0000 C   0  0
    7.5740   -8.7580    0.0000 C   0  0
    6.8600   -8.3450    0.0000 C   0  0
    6.8600   -7.5200    0.0000 C   0  0
    7.5740   -7.1080    0.0000 C   0  0
    7.5740   -6.2830    0.0000 C   0  0
    8.2890   -5.8700    0.0000 C   0  0
    9.0030   -6.2830    0.0000 C   0  0
    9.7180   -5.8700    0.0000 C   0  0
   10.4320   -6.2830    0.0000 C   0  0
   11.1470   -5.8700    0.0000 C   0  0
   11.8610   -6.2830    0.0000 C   0  0
   12.5760   -5.8700    0.0000 C   0  0
   13.2900   -6.2830    0.0000 C   0  0
   13.2900   -7.1080    0.0000 O   0  0
   29.0080   -6.2830    0.0000 C   0  0
   28.2940   -5.8700    0.0000 C   0  0
   27.5800   -6.2830    0.0000 C   0  0
   26.8650   -5.8700    0.0000 C   0  0
   26.1500   -6.2830    0.0000 C   0  0
   25.4360   -5.8700    0.0000 C   0  0
   24.7220   -6.2830    0.0000 C   0  0
   24.0070   -5.8700    0.0000 C   0  0
   23.2930   -6.2830    0.0000 C   0  0
   22.5780   -5.8700    0.0000 C   0  0
   21.8640   -6.2830    0.0000 C   0  0
   21.1490   -5.8700    0.0000 C   0  0
   20.4350   -6.2830    0.0000 C   0  0
   19.7200   -5.8700    0.0000 C   0  0
   19.0060   -6.2830    0.0000 C   0  0
   18.2910   -5.8700    0.0000 C   0  0
   17.5770   -6.2830    0.0000 C   0  0
   16.8620   -5.8700    0.0000 C   0  0
   16.8620   -5.0450    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB09900

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16564

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.1880   -9.8020    0.0000 C   0  0  1  0  0  0
   26.4730   -9.3900    0.0000 C   0  0
   25.7590   -9.8020    0.0000 C   0  0
   25.7590  -10.6270    0.0000 C   0  0
   26.4730  -11.0400    0.0000 C   0  0  2  0  0  0
   27.1880  -10.6270    0.0000 C   0  0
   27.9020   -9.3900    0.0000 O   0  0
   26.4730   -8.5650    0.0000 O   0  0
   26.4730  -11.8650    0.0000 O   0  0
   25.0440  -11.0400    0.0000 O   0  0
   25.0440   -9.3900    0.0000 O   0  0
   27.9020  -11.0400    0.0000 O   0  0
   28.6170   -7.3270    0.0000 C   0  0
   28.6170   -6.5020    0.0000 C   0  0  1  0  0  0
   27.9020   -6.0900    0.0000 C   0  0
   27.9020   -7.7400    0.0000 O   0  0
   27.1880   -6.5020    0.0000 O   0  0
   27.9020   -8.5650    0.0000 P   0  0
   28.7270   -8.5650    0.0000 O   0  0
   27.0770   -8.5650    0.0000 O   0  0
   29.3310   -6.0900    0.0000 O   0  0
   22.1860   -0.3150    0.0000 C   0  0
   22.1860   -1.1400    0.0000 C   0  0
   22.9010   -1.5520    0.0000 C   0  0
   22.9010   -2.3770    0.0000 C   0  0
   22.1860   -2.7900    0.0000 C   0  0
   22.1860   -3.6150    0.0000 C   0  0
   21.4720   -4.0270    0.0000 C   0  0
   20.7570   -3.6150    0.0000 C   0  0
   20.0430   -4.0270    0.0000 C   0  0
   20.0430   -4.8520    0.0000 C   0  0
   20.7570   -5.2650    0.0000 C   0  0
   20.7570   -6.0900    0.0000 C   0  0
   21.4720   -6.5020    0.0000 C   0  0
   22.1860   -6.0900    0.0000 C   0  0
   22.9010   -6.5020    0.0000 C   0  0
   23.6150   -6.0900    0.0000 C   0  0
   24.3300   -6.5020    0.0000 C   0  0
   25.0440   -6.0900    0.0000 C   0  0
   25.7590   -6.5020    0.0000 C   0  0
   26.4730   -6.0900    0.0000 C   0  0
   26.4730   -5.2650    0.0000 O   0  0
   41.4770   -4.8520    0.0000 C   0  0
   40.7630   -5.2650    0.0000 C   0  0
   40.0480   -4.8520    0.0000 C   0  0
   39.3340   -5.2650    0.0000 C   0  0
   38.6190   -4.8520    0.0000 C   0  0
   37.9050   -5.2650    0.0000 C   0  0
   37.9050   -6.0900    0.0000 C   0  0
   37.1900   -6.5020    0.0000 C   0  0
   36.4760   -6.0900    0.0000 C   0  0
   35.7610   -6.5020    0.0000 C   0  0
   35.0470   -6.0900    0.0000 C   0  0
   34.3320   -6.5020    0.0000 C   0  0
   33.6180   -6.0900    0.0000 C   0  0
   32.9030   -6.5020    0.0000 C   0  0
   32.1890   -6.0900    0.0000 C   0  0
   31.4740   -6.5020    0.0000 C   0  0
   30.7600   -6.0900    0.0000 C   0  0
   30.0460   -6.5020    0.0000 C   0  0
   30.0460   -7.3270    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB09901

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16565

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.1650   -9.7620    0.0000 C   0  0  1  0  0  0
   26.4500   -9.3500    0.0000 C   0  0
   25.7360   -9.7620    0.0000 C   0  0
   25.7360  -10.5870    0.0000 C   0  0
   26.4500  -11.0000    0.0000 C   0  0  2  0  0  0
   27.1650  -10.5870    0.0000 C   0  0
   27.8790   -9.3500    0.0000 O   0  0
   26.4500   -8.5250    0.0000 O   0  0
   26.4500  -11.8250    0.0000 O   0  0
   25.0210  -11.0000    0.0000 O   0  0
   25.0210   -9.3500    0.0000 O   0  0
   27.8790  -11.0000    0.0000 O   0  0
   28.5940   -7.2870    0.0000 C   0  0
   28.5940   -6.4620    0.0000 C   0  0  1  0  0  0
   27.8790   -6.0500    0.0000 C   0  0
   27.8790   -7.7000    0.0000 O   0  0
   27.1650   -6.4620    0.0000 O   0  0
   27.8790   -8.5250    0.0000 P   0  0
   28.7040   -8.5250    0.0000 O   0  0
   27.0540   -8.5250    0.0000 O   0  0
   29.3080   -6.0500    0.0000 O   0  0
   22.1630   -0.2750    0.0000 C   0  0
   22.1630   -1.1000    0.0000 C   0  0
   22.8780   -1.5120    0.0000 C   0  0
   22.8780   -2.3370    0.0000 C   0  0
   22.1630   -2.7500    0.0000 C   0  0
   22.1630   -3.5750    0.0000 C   0  0
   21.4490   -3.9870    0.0000 C   0  0
   20.7340   -3.5750    0.0000 C   0  0
   20.0200   -3.9870    0.0000 C   0  0
   20.0200   -4.8120    0.0000 C   0  0
   20.7340   -5.2250    0.0000 C   0  0
   20.7340   -6.0500    0.0000 C   0  0
   21.4490   -6.4620    0.0000 C   0  0
   22.1630   -6.0500    0.0000 C   0  0
   22.8780   -6.4620    0.0000 C   0  0
   23.5920   -6.0500    0.0000 C   0  0
   24.3070   -6.4620    0.0000 C   0  0
   25.0210   -6.0500    0.0000 C   0  0
   25.7360   -6.4620    0.0000 C   0  0
   26.4500   -6.0500    0.0000 C   0  0
   26.4500   -5.2250    0.0000 O   0  0
   41.4540   -4.8120    0.0000 C   0  0
   40.7400   -5.2250    0.0000 C   0  0
   40.0250   -4.8120    0.0000 C   0  0
   39.3110   -5.2250    0.0000 C   0  0
   38.5960   -4.8120    0.0000 C   0  0
   37.8820   -5.2250    0.0000 C   0  0
   37.1670   -4.8120    0.0000 C   0  0
   36.4530   -5.2250    0.0000 C   0  0
   36.4530   -6.0500    0.0000 C   0  0
   35.7380   -6.4620    0.0000 C   0  0
   35.0240   -6.0500    0.0000 C   0  0
   34.3090   -6.4620    0.0000 C   0  0
   33.5950   -6.0500    0.0000 C   0  0
   32.8800   -6.4620    0.0000 C   0  0
   32.1660   -6.0500    0.0000 C   0  0
   31.4510   -6.4620    0.0000 C   0  0
   30.7370   -6.0500    0.0000 C   0  0
   30.0220   -6.4620    0.0000 C   0  0
   30.0220   -7.2870    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Source_Id>
HMDB09902

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16566

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.0970   -2.5900    0.0000 C   0  0  1  0  0  0
   16.8120   -3.0020    0.0000 C   0  0
   17.5260   -2.5900    0.0000 C   0  0
   17.5260   -1.7640    0.0000 C   0  0
   16.8120   -1.3520    0.0000 C   0  0  2  0  0  0
   16.0970   -1.7640    0.0000 C   0  0
   15.3830   -3.0020    0.0000 O   0  0
   16.8120   -3.8270    0.0000 O   0  0
   16.8120   -0.5270    0.0000 O   0  0
   18.2410   -1.3520    0.0000 O   0  0
   18.2410   -3.0020    0.0000 O   0  0
   15.3830   -1.3520    0.0000 O   0  0
   14.6680   -5.0640    0.0000 C   0  0
   14.6680   -5.8900    0.0000 C   0  0  1  0  0  0
   13.9540   -6.3020    0.0000 C   0  0
   15.3830   -4.6520    0.0000 O   0  0
   13.2390   -5.8900    0.0000 O   0  0
   15.3830   -3.8270    0.0000 P   0  0
   14.5580   -3.8270    0.0000 O   0  0
   16.2080   -3.8270    0.0000 O   0  0
   15.3830   -6.3020    0.0000 O   0  0
   10.3810   -8.3640    0.0000 C   0  0
    9.6670   -8.7770    0.0000 C   0  0
    9.6670   -9.6020    0.0000 C   0  0
    8.9520  -10.0140    0.0000 C   0  0
    8.2380   -9.6020    0.0000 C   0  0
    7.5240  -10.0140    0.0000 C   0  0
    6.8090   -9.6020    0.0000 C   0  0
    6.8090   -8.7770    0.0000 C   0  0
    6.0950   -8.3640    0.0000 C   0  0
    6.0950   -7.5400    0.0000 C   0  0
    6.8090   -7.1270    0.0000 C   0  0
    6.8090   -6.3020    0.0000 C   0  0
    7.5240   -5.8900    0.0000 C   0  0
    8.2380   -6.3020    0.0000 C   0  0
    8.9520   -5.8900    0.0000 C   0  0
    9.6670   -6.3020    0.0000 C   0  0
   10.3810   -5.8900    0.0000 C   0  0
   11.0960   -6.3020    0.0000 C   0  0
   11.8100   -5.8900    0.0000 C   0  0
   12.5250   -6.3020    0.0000 C   0  0
   12.5250   -7.1270    0.0000 O   0  0
   29.6720   -6.3020    0.0000 C   0  0
   28.9580   -5.8900    0.0000 C   0  0
   28.2430   -6.3020    0.0000 C   0  0
   27.5290   -5.8900    0.0000 C   0  0
   26.8140   -6.3020    0.0000 C   0  0
   26.1000   -5.8900    0.0000 C   0  0
   25.3850   -6.3020    0.0000 C   0  0
   24.6710   -5.8900    0.0000 C   0  0
   23.9560   -6.3020    0.0000 C   0  0
   23.2420   -5.8900    0.0000 C   0  0
   22.5270   -6.3020    0.0000 C   0  0
   21.8130   -5.8900    0.0000 C   0  0
   21.0980   -6.3020    0.0000 C   0  0
   20.3840   -5.8900    0.0000 C   0  0
   19.6700   -6.3020    0.0000 C   0  0
   18.9550   -5.8900    0.0000 C   0  0
   18.2410   -6.3020    0.0000 C   0  0
   17.5260   -5.8900    0.0000 C   0  0
   16.8120   -6.3020    0.0000 C   0  0
   16.0970   -5.8900    0.0000 C   0  0
   16.0970   -5.0640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:4(8Z,11Z,14Z,17Z)/20:0)

> <Source_Id>
HMDB09903

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(8Z,11Z,14Z,17Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16567

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   27.3050   -9.7890    0.0000 C   0  0  1  0  0  0
   26.5910   -9.3760    0.0000 C   0  0
   25.8760   -9.7890    0.0000 C   0  0
   25.8760  -10.6140    0.0000 C   0  0
   26.5910  -11.0260    0.0000 C   0  0  2  0  0  0
   27.3050  -10.6140    0.0000 C   0  0
   28.0200   -9.3760    0.0000 O   0  0
   26.5910   -8.5510    0.0000 O   0  0
   26.5910  -11.8510    0.0000 O   0  0
   25.1620  -11.0260    0.0000 O   0  0
   25.1620   -9.3760    0.0000 O   0  0
   28.0200  -11.0260    0.0000 O   0  0
   28.7340   -7.3140    0.0000 C   0  0
   28.7340   -6.4890    0.0000 C   0  0  1  0  0  0
   28.0200   -6.0760    0.0000 C   0  0
   28.0200   -7.7260    0.0000 O   0  0
   27.3050   -6.4890    0.0000 O   0  0
   28.0200   -8.5510    0.0000 P   0  0
   28.8450   -8.5510    0.0000 O   0  0
   27.1950   -8.5510    0.0000 O   0  0
   29.4490   -6.0760    0.0000 O   0  0
   22.3040   -0.3010    0.0000 C   0  0
   22.3040   -1.1260    0.0000 C   0  0
   23.0190   -1.5390    0.0000 C   0  0
   23.0190   -2.3640    0.0000 C   0  0
   22.3040   -2.7760    0.0000 C   0  0
   22.3040   -3.6010    0.0000 C   0  0
   21.5900   -4.0140    0.0000 C   0  0
   20.8750   -3.6010    0.0000 C   0  0
   20.1610   -4.0140    0.0000 C   0  0
   20.1610   -4.8390    0.0000 C   0  0
   20.8750   -5.2510    0.0000 C   0  0
   20.8750   -6.0760    0.0000 C   0  0
   21.5900   -6.4890    0.0000 C   0  0
   22.3040   -6.0760    0.0000 C   0  0
   23.0190   -6.4890    0.0000 C   0  0
   23.7330   -6.0760    0.0000 C   0  0
   24.4480   -6.4890    0.0000 C   0  0
   25.1620   -6.0760    0.0000 C   0  0
   25.8760   -6.4890    0.0000 C   0  0
   26.5910   -6.0760    0.0000 C   0  0
   26.5910   -5.2510    0.0000 O   0  0
   43.0240   -4.8390    0.0000 C   0  0
   42.3090   -5.2510    0.0000 C   0  0
   41.5950   -4.8390    0.0000 C   0  0
   40.8800   -5.2510    0.0000 C   0  0
   40.1660   -4.8390    0.0000 C   0  0
   39.4520   -5.2510    0.0000 C   0  0
   38.7370   -4.8390    0.0000 C   0  0
   38.0220   -5.2510    0.0000 C   0  0
   38.0220   -6.0760    0.0000 C   0  0
   37.3080   -6.4890    0.0000 C   0  0
   36.5940   -6.0760    0.0000 C   0  0
   35.8790   -6.4890    0.0000 C   0  0
   35.1650   -6.0760    0.0000 C   0  0
   34.4500   -6.4890    0.0000 C   0  0
   33.7360   -6.0760    0.0000 C   0  0
   33.0210   -6.4890    0.0000 C   0  0
   32.3070   -6.0760    0.0000 C   0  0
   31.5920   -6.4890    0.0000 C   0  0
   30.8780   -6.0760    0.0000 C   0  0
   30.1630   -6.4890    0.0000 C   0  0
   30.1630   -7.3140    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 41  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

> <Source_Id>
HMDB09904

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16568

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.8550   -2.6140    0.0000 C   0  0  1  0  0  0
   18.5690   -3.0260    0.0000 C   0  0
   19.2840   -2.6140    0.0000 C   0  0
   19.2840   -1.7890    0.0000 C   0  0
   18.5690   -1.3760    0.0000 C   0  0  2  0  0  0
   17.8550   -1.7890    0.0000 C   0  0
   17.1400   -3.0260    0.0000 O   0  0
   18.5690   -3.8510    0.0000 O   0  0
   18.5690   -0.5510    0.0000 O   0  0
   19.9980   -1.3760    0.0000 O   0  0
   19.9980   -3.0260    0.0000 O   0  0
   17.1400   -1.3760    0.0000 O   0  0
   16.4260   -5.0890    0.0000 C   0  0
   16.4260   -5.9140    0.0000 C   0  0  1  0  0  0
   15.7110   -6.3260    0.0000 C   0  0
   17.1400   -4.6760    0.0000 O   0  0
   14.9970   -5.9140    0.0000 O   0  0
   17.1400   -3.8510    0.0000 P   0  0
   16.3150   -3.8510    0.0000 O   0  0
   17.9650   -3.8510    0.0000 O   0  0
   17.1400   -6.3260    0.0000 O   0  0
    9.2810  -10.8640    0.0000 C   0  0
    9.2810  -10.0390    0.0000 C   0  0
    8.5660   -9.6260    0.0000 C   0  0
    8.5660   -8.8010    0.0000 C   0  0
    7.8520   -8.3890    0.0000 C   0  0
    7.1380   -8.8010    0.0000 C   0  0
    6.4230   -8.3890    0.0000 C   0  0
    6.4230   -7.5640    0.0000 C   0  0
    5.7090   -7.1510    0.0000 C   0  0
    5.7090   -6.3260    0.0000 C   0  0
    6.4230   -5.9140    0.0000 C   0  0
    7.1380   -6.3260    0.0000 C   0  0
    7.8520   -5.9140    0.0000 C   0  0
    8.5660   -6.3260    0.0000 C   0  0
    9.2810   -5.9140    0.0000 C   0  0
    9.9950   -6.3260    0.0000 C   0  0
   10.7100   -5.9140    0.0000 C   0  0
   11.4240   -6.3260    0.0000 C   0  0
   12.1390   -5.9140    0.0000 C   0  0
   12.8530   -6.3260    0.0000 C   0  0
   13.5680   -5.9140    0.0000 C   0  0
   14.2820   -6.3260    0.0000 C   0  0
   14.2820   -7.1510    0.0000 O   0  0
   28.5720   -6.3260    0.0000 C   0  0
   27.8570   -5.9140    0.0000 C   0  0
   27.1430   -6.3260    0.0000 C   0  0
   26.4280   -5.9140    0.0000 C   0  0
   25.7140   -6.3260    0.0000 C   0  0
   24.9990   -5.9140    0.0000 C   0  0
   24.2850   -6.3260    0.0000 C   0  0
   23.5700   -5.9140    0.0000 C   0  0
   22.8560   -6.3260    0.0000 C   0  0
   22.1410   -5.9140    0.0000 C   0  0
   21.4270   -6.3260    0.0000 C   0  0
   20.7120   -5.9140    0.0000 C   0  0
   19.9980   -6.3260    0.0000 C   0  0
   19.2840   -5.9140    0.0000 C   0  0
   18.5690   -6.3260    0.0000 C   0  0
   17.8550   -5.9140    0.0000 C   0  0
   17.8550   -5.0890    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:2(13Z,16Z)/16:0)

> <Source_Id>
HMDB09905

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:2(13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16569

> <Molecular_Formula>
C47H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.588432

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   31.1690  -10.4500    0.0000 C   0  0  1  0  0  0
   30.4550  -10.0380    0.0000 C   0  0
   29.7400  -10.4500    0.0000 C   0  0
   29.7400  -11.2750    0.0000 C   0  0
   30.4550  -11.6880    0.0000 C   0  0  2  0  0  0
   31.1690  -11.2750    0.0000 C   0  0
   31.8840  -10.0380    0.0000 O   0  0
   30.4550   -9.2120    0.0000 O   0  0
   30.4550  -12.5120    0.0000 O   0  0
   29.0260  -11.6880    0.0000 O   0  0
   29.0260  -10.0380    0.0000 O   0  0
   31.8840  -11.6880    0.0000 O   0  0
   32.5980   -7.9750    0.0000 C   0  0
   32.5980   -7.1500    0.0000 C   0  0  1  0  0  0
   31.8840   -6.7380    0.0000 C   0  0
   31.8840   -8.3880    0.0000 O   0  0
   31.1690   -7.1500    0.0000 O   0  0
   31.8840   -9.2120    0.0000 P   0  0
   32.7090   -9.2120    0.0000 O   0  0
   31.0590   -9.2120    0.0000 O   0  0
   33.3130   -6.7380    0.0000 O   0  0
   24.0240   -9.6250    0.0000 C   0  0
   23.3100   -9.2120    0.0000 C   0  0
   22.5960   -9.6250    0.0000 C   0  0
   21.8810   -9.2120    0.0000 C   0  0
   21.1670   -9.6250    0.0000 C   0  0
   20.4520   -9.2120    0.0000 C   0  0
   20.4520   -8.3880    0.0000 C   0  0
   21.1670   -7.9750    0.0000 C   0  0
   21.1670   -7.1500    0.0000 C   0  0
   21.8810   -6.7380    0.0000 C   0  0
   22.5960   -7.1500    0.0000 C   0  0
   23.3100   -6.7380    0.0000 C   0  0
   24.0240   -7.1500    0.0000 C   0  0
   24.7390   -6.7380    0.0000 C   0  0
   25.4530   -7.1500    0.0000 C   0  0
   26.1680   -6.7380    0.0000 C   0  0
   26.8820   -7.1500    0.0000 C   0  0
   27.5970   -6.7380    0.0000 C   0  0
   28.3110   -7.1500    0.0000 C   0  0
   29.0260   -6.7380    0.0000 C   0  0
   29.7400   -7.1500    0.0000 C   0  0
   30.4550   -6.7380    0.0000 C   0  0
   30.4550   -5.9120    0.0000 O   0  0
   37.5990   -4.2620    0.0000 C   0  0
   38.3140   -4.6750    0.0000 C   0  0
   39.0280   -4.2620    0.0000 C   0  0
   39.7430   -4.6750    0.0000 C   0  0
   40.4570   -4.2620    0.0000 C   0  0
   41.1720   -4.6750    0.0000 C   0  0
   41.1720   -5.5000    0.0000 C   0  0
   40.4570   -5.9120    0.0000 C   0  0
   40.4570   -6.7380    0.0000 C   0  0
   39.7430   -7.1500    0.0000 C   0  0
   39.0280   -6.7380    0.0000 C   0  0
   38.3140   -7.1500    0.0000 C   0  0
   37.5990   -6.7380    0.0000 C   0  0
   36.8850   -7.1500    0.0000 C   0  0
   36.1700   -6.7380    0.0000 C   0  0
   35.4560   -7.1500    0.0000 C   0  0
   34.7420   -6.7380    0.0000 C   0  0
   34.0270   -7.1500    0.0000 C   0  0
   34.0270   -7.9750    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:2(13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09906

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:2(13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16570

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.7510   -2.6070    0.0000 C   0  0  1  0  0  0
   18.4650   -3.0200    0.0000 C   0  0
   19.1800   -2.6070    0.0000 C   0  0
   19.1800   -1.7820    0.0000 C   0  0
   18.4650   -1.3700    0.0000 C   0  0  2  0  0  0
   17.7510   -1.7820    0.0000 C   0  0
   17.0360   -3.0200    0.0000 O   0  0
   18.4650   -3.8450    0.0000 O   0  0
   18.4650   -0.5450    0.0000 O   0  0
   19.8940   -1.3700    0.0000 O   0  0
   19.8940   -3.0200    0.0000 O   0  0
   17.0360   -1.3700    0.0000 O   0  0
   16.3220   -5.0820    0.0000 C   0  0
   16.3220   -5.9070    0.0000 C   0  0  1  0  0  0
   15.6080   -6.3200    0.0000 C   0  0
   17.0360   -4.6700    0.0000 O   0  0
   14.8930   -5.9070    0.0000 O   0  0
   17.0360   -3.8450    0.0000 P   0  0
   16.2110   -3.8450    0.0000 O   0  0
   17.8610   -3.8450    0.0000 O   0  0
   17.0360   -6.3200    0.0000 O   0  0
    9.8920   -7.1450    0.0000 C   0  0
    9.1770   -7.5570    0.0000 C   0  0
    9.1770   -8.3820    0.0000 C   0  0
    8.4630   -8.7950    0.0000 C   0  0
    8.4630   -9.6200    0.0000 C   0  0
    7.7480  -10.0320    0.0000 C   0  0
    7.0340   -9.6200    0.0000 C   0  0
    7.0340   -8.7950    0.0000 C   0  0
    6.3190   -8.3820    0.0000 C   0  0
    6.3190   -7.5570    0.0000 C   0  0
    7.0340   -7.1450    0.0000 C   0  0
    7.0340   -6.3200    0.0000 C   0  0
    7.7480   -5.9070    0.0000 C   0  0
    8.4630   -6.3200    0.0000 C   0  0
    9.1770   -5.9070    0.0000 C   0  0
    9.8920   -6.3200    0.0000 C   0  0
   10.6060   -5.9070    0.0000 C   0  0
   11.3210   -6.3200    0.0000 C   0  0
   12.0350   -5.9070    0.0000 C   0  0
   12.7500   -6.3200    0.0000 C   0  0
   13.4640   -5.9070    0.0000 C   0  0
   14.1780   -6.3200    0.0000 C   0  0
   14.1780   -7.1450    0.0000 O   0  0
   28.4680   -6.3200    0.0000 C   0  0
   27.7540   -5.9070    0.0000 C   0  0
   27.0390   -6.3200    0.0000 C   0  0
   26.3240   -5.9070    0.0000 C   0  0
   25.6100   -6.3200    0.0000 C   0  0
   24.8960   -5.9070    0.0000 C   0  0
   24.1810   -6.3200    0.0000 C   0  0
   23.4670   -5.9070    0.0000 C   0  0
   22.7520   -6.3200    0.0000 C   0  0
   22.0380   -5.9070    0.0000 C   0  0
   21.3230   -6.3200    0.0000 C   0  0
   20.6090   -5.9070    0.0000 C   0  0
   19.8940   -6.3200    0.0000 C   0  0
   19.1800   -5.9070    0.0000 C   0  0
   18.4650   -6.3200    0.0000 C   0  0
   17.7510   -5.9070    0.0000 C   0  0
   17.7510   -5.0820    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:3(10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB09907

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:3(10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16571

> <Molecular_Formula>
C47H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.3440  -10.5980    0.0000 C   0  0  1  0  0  0
   28.6290  -10.1850    0.0000 C   0  0
   27.9150  -10.5980    0.0000 C   0  0
   27.9150  -11.4230    0.0000 C   0  0
   28.6290  -11.8350    0.0000 C   0  0  2  0  0  0
   29.3440  -11.4230    0.0000 C   0  0
   30.0580  -10.1850    0.0000 O   0  0
   28.6290   -9.3600    0.0000 O   0  0
   28.6290  -12.6600    0.0000 O   0  0
   27.2000  -11.8350    0.0000 O   0  0
   27.2000  -10.1850    0.0000 O   0  0
   30.0580  -11.8350    0.0000 O   0  0
   30.7730   -8.1230    0.0000 C   0  0
   30.7730   -7.2980    0.0000 C   0  0  1  0  0  0
   30.0580   -6.8850    0.0000 C   0  0
   30.0580   -8.5350    0.0000 O   0  0
   29.3440   -7.2980    0.0000 O   0  0
   30.0580   -9.3600    0.0000 P   0  0
   30.8830   -9.3600    0.0000 O   0  0
   29.2330   -9.3600    0.0000 O   0  0
   31.4870   -6.8850    0.0000 O   0  0
   28.6290   -8.5350    0.0000 C   0  0
   27.9150   -8.1230    0.0000 C   0  0
   27.2000   -8.5350    0.0000 C   0  0
   26.4860   -8.1230    0.0000 C   0  0
   25.7710   -8.5350    0.0000 C   0  0
   25.7710   -9.3600    0.0000 C   0  0
   25.0570   -9.7730    0.0000 C   0  0
   24.3420   -9.3600    0.0000 C   0  0
   23.6280   -9.7730    0.0000 C   0  0
   22.9140   -9.3600    0.0000 C   0  0
   22.9140   -8.5350    0.0000 C   0  0
   22.1990   -8.1230    0.0000 C   0  0
   22.1990   -7.2980    0.0000 C   0  0
   22.9140   -6.8850    0.0000 C   0  0
   23.6280   -7.2980    0.0000 C   0  0
   24.3420   -6.8850    0.0000 C   0  0
   25.0570   -7.2980    0.0000 C   0  0
   25.7710   -6.8850    0.0000 C   0  0
   26.4860   -7.2980    0.0000 C   0  0
   27.2000   -6.8850    0.0000 C   0  0
   27.9150   -7.2980    0.0000 C   0  0
   28.6290   -6.8850    0.0000 C   0  0
   28.6290   -6.0600    0.0000 O   0  0
   37.2030   -4.4100    0.0000 C   0  0
   37.9170   -4.8230    0.0000 C   0  0
   38.6320   -4.4100    0.0000 C   0  0
   39.3460   -4.8230    0.0000 C   0  0
   39.3460   -5.6480    0.0000 C   0  0
   38.6320   -6.0600    0.0000 C   0  0
   38.6320   -6.8850    0.0000 C   0  0
   37.9170   -7.2980    0.0000 C   0  0
   37.2030   -6.8850    0.0000 C   0  0
   36.4880   -7.2980    0.0000 C   0  0
   35.7740   -6.8850    0.0000 C   0  0
   35.0600   -7.2980    0.0000 C   0  0
   34.3450   -6.8850    0.0000 C   0  0
   33.6310   -7.2980    0.0000 C   0  0
   32.9160   -6.8850    0.0000 C   0  0
   32.2020   -7.2980    0.0000 C   0  0
   32.2020   -8.1230    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))

> <Source_Id>
HMDB09908

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16572

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   29.2600  -10.5210    0.0000 C   0  0  1  0  0  0
   28.5460  -10.1080    0.0000 C   0  0
   27.8310  -10.5210    0.0000 C   0  0
   27.8310  -11.3460    0.0000 C   0  0
   28.5460  -11.7580    0.0000 C   0  0  2  0  0  0
   29.2600  -11.3460    0.0000 C   0  0
   29.9750  -10.1080    0.0000 O   0  0
   28.5460   -9.2830    0.0000 O   0  0
   28.5460  -12.5830    0.0000 O   0  0
   27.1170  -11.7580    0.0000 O   0  0
   27.1170  -10.1080    0.0000 O   0  0
   29.9750  -11.7580    0.0000 O   0  0
   30.6890   -8.0460    0.0000 C   0  0
   30.6890   -7.2210    0.0000 C   0  0  1  0  0  0
   29.9750   -6.8080    0.0000 C   0  0
   29.9750   -8.4580    0.0000 O   0  0
   29.2600   -7.2210    0.0000 O   0  0
   29.9750   -9.2830    0.0000 P   0  0
   30.8000   -9.2830    0.0000 O   0  0
   29.1500   -9.2830    0.0000 O   0  0
   31.4040   -6.8080    0.0000 O   0  0
   28.5460   -8.4580    0.0000 C   0  0
   27.8310   -8.0460    0.0000 C   0  0
   27.1170   -8.4580    0.0000 C   0  0
   26.4020   -8.0460    0.0000 C   0  0
   25.6880   -8.4580    0.0000 C   0  0
   25.6880   -9.2830    0.0000 C   0  0
   24.9730   -9.6960    0.0000 C   0  0
   24.2590   -9.2830    0.0000 C   0  0
   23.5440   -9.6960    0.0000 C   0  0
   22.8300   -9.2830    0.0000 C   0  0
   22.8300   -8.4580    0.0000 C   0  0
   22.1160   -8.0460    0.0000 C   0  0
   22.1160   -7.2210    0.0000 C   0  0
   22.8300   -6.8080    0.0000 C   0  0
   23.5440   -7.2210    0.0000 C   0  0
   24.2590   -6.8080    0.0000 C   0  0
   24.9730   -7.2210    0.0000 C   0  0
   25.6880   -6.8080    0.0000 C   0  0
   26.4020   -7.2210    0.0000 C   0  0
   27.1170   -6.8080    0.0000 C   0  0
   27.8310   -7.2210    0.0000 C   0  0
   28.5460   -6.8080    0.0000 C   0  0
   28.5460   -5.9830    0.0000 O   0  0
   35.6900   -4.3330    0.0000 C   0  0
   36.4050   -4.7460    0.0000 C   0  0
   37.1190   -4.3330    0.0000 C   0  0
   37.8340   -4.7460    0.0000 C   0  0
   38.5480   -4.3330    0.0000 C   0  0
   39.2630   -4.7460    0.0000 C   0  0
   39.2630   -5.5710    0.0000 C   0  0
   38.5480   -5.9830    0.0000 C   0  0
   38.5480   -6.8080    0.0000 C   0  0
   37.8340   -7.2210    0.0000 C   0  0
   37.1190   -6.8080    0.0000 C   0  0
   36.4050   -7.2210    0.0000 C   0  0
   35.6900   -6.8080    0.0000 C   0  0
   34.9760   -7.2210    0.0000 C   0  0
   34.2620   -6.8080    0.0000 C   0  0
   33.5470   -7.2210    0.0000 C   0  0
   32.8320   -6.8080    0.0000 C   0  0
   32.1180   -7.2210    0.0000 C   0  0
   32.1180   -8.0460    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:3(10Z,13Z,16Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09909

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:3(10Z,13Z,16Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16573

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.9290   -3.0250    0.0000 C   0  0  1  0  0  0
   18.6440   -3.4380    0.0000 C   0  0
   19.3580   -3.0250    0.0000 C   0  0
   19.3580   -2.2000    0.0000 C   0  0
   18.6440   -1.7880    0.0000 C   0  0  2  0  0  0
   17.9290   -2.2000    0.0000 C   0  0
   17.2150   -3.4380    0.0000 O   0  0
   18.6440   -4.2620    0.0000 O   0  0
   18.6440   -0.9620    0.0000 O   0  0
   20.0720   -1.7880    0.0000 O   0  0
   20.0720   -3.4380    0.0000 O   0  0
   17.2150   -1.7880    0.0000 O   0  0
   16.5000   -5.5000    0.0000 C   0  0
   16.5000   -6.3250    0.0000 C   0  0  1  0  0  0
   15.7860   -6.7380    0.0000 C   0  0
   17.2150   -5.0880    0.0000 O   0  0
   15.0710   -6.3250    0.0000 O   0  0
   17.2150   -4.2620    0.0000 P   0  0
   16.3900   -4.2620    0.0000 O   0  0
   18.0400   -4.2620    0.0000 O   0  0
   17.2150   -6.7380    0.0000 O   0  0
   10.0700   -7.5620    0.0000 C   0  0
    9.3560   -7.9750    0.0000 C   0  0
    9.3560   -8.8000    0.0000 C   0  0
    8.6410   -9.2120    0.0000 C   0  0
    8.6410  -10.0380    0.0000 C   0  0
    7.9260  -10.4500    0.0000 C   0  0
    7.2120  -10.0380    0.0000 C   0  0
    7.2120   -9.2120    0.0000 C   0  0
    6.4980   -8.8000    0.0000 C   0  0
    6.4980   -7.9750    0.0000 C   0  0
    7.2120   -7.5620    0.0000 C   0  0
    7.2120   -6.7380    0.0000 C   0  0
    7.9260   -6.3250    0.0000 C   0  0
    8.6410   -6.7380    0.0000 C   0  0
    9.3560   -6.3250    0.0000 C   0  0
   10.0700   -6.7380    0.0000 C   0  0
   10.7840   -6.3250    0.0000 C   0  0
   11.4990   -6.7380    0.0000 C   0  0
   12.2130   -6.3250    0.0000 C   0  0
   12.9280   -6.7380    0.0000 C   0  0
   13.6420   -6.3250    0.0000 C   0  0
   14.3570   -6.7380    0.0000 C   0  0
   14.3570   -7.5620    0.0000 O   0  0
   19.3580   -5.5000    0.0000 C   0  0
   20.0720   -5.0880    0.0000 C   0  0
   20.0720   -4.2620    0.0000 C   0  0
   20.7870   -3.8500    0.0000 C   0  0
   20.7870   -3.0250    0.0000 C   0  0
   21.5020   -2.6120    0.0000 C   0  0
   22.2160   -3.0250    0.0000 C   0  0
   22.2160   -3.8500    0.0000 C   0  0
   22.9300   -4.2620    0.0000 C   0  0
   22.9300   -5.0880    0.0000 C   0  0
   22.2160   -5.5000    0.0000 C   0  0
   22.2160   -6.3250    0.0000 C   0  0
   21.5020   -6.7380    0.0000 C   0  0
   20.7870   -6.3250    0.0000 C   0  0
   20.0720   -6.7380    0.0000 C   0  0
   19.3580   -6.3250    0.0000 C   0  0
   18.6440   -6.7380    0.0000 C   0  0
   17.9290   -6.3250    0.0000 C   0  0
   17.9290   -5.5000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:3(10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09910

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:3(10Z,13Z,16Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16574

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   29.3050  -10.4500    0.0000 C   0  0  1  0  0  0
   28.5900  -10.0380    0.0000 C   0  0
   27.8760  -10.4500    0.0000 C   0  0
   27.8760  -11.2750    0.0000 C   0  0
   28.5900  -11.6880    0.0000 C   0  0  2  0  0  0
   29.3050  -11.2750    0.0000 C   0  0
   30.0190  -10.0380    0.0000 O   0  0
   28.5900   -9.2120    0.0000 O   0  0
   28.5900  -12.5120    0.0000 O   0  0
   27.1610  -11.6880    0.0000 O   0  0
   27.1610  -10.0380    0.0000 O   0  0
   30.0190  -11.6880    0.0000 O   0  0
   30.7340   -7.9750    0.0000 C   0  0
   30.7340   -7.1500    0.0000 C   0  0  1  0  0  0
   30.0190   -6.7380    0.0000 C   0  0
   30.0190   -8.3880    0.0000 O   0  0
   29.3050   -7.1500    0.0000 O   0  0
   30.0190   -9.2120    0.0000 P   0  0
   30.8440   -9.2120    0.0000 O   0  0
   29.1940   -9.2120    0.0000 O   0  0
   31.4480   -6.7380    0.0000 O   0  0
   28.5900   -8.3880    0.0000 C   0  0
   27.8760   -7.9750    0.0000 C   0  0
   27.1610   -8.3880    0.0000 C   0  0
   26.4470   -7.9750    0.0000 C   0  0
   25.7320   -8.3880    0.0000 C   0  0
   25.7320   -9.2120    0.0000 C   0  0
   25.0180   -9.6250    0.0000 C   0  0
   24.3040   -9.2120    0.0000 C   0  0
   23.5890   -9.6250    0.0000 C   0  0
   22.8750   -9.2120    0.0000 C   0  0
   22.8750   -8.3880    0.0000 C   0  0
   22.1600   -7.9750    0.0000 C   0  0
   22.1600   -7.1500    0.0000 C   0  0
   22.8750   -6.7380    0.0000 C   0  0
   23.5890   -7.1500    0.0000 C   0  0
   24.3040   -6.7380    0.0000 C   0  0
   25.0180   -7.1500    0.0000 C   0  0
   25.7320   -6.7380    0.0000 C   0  0
   26.4470   -7.1500    0.0000 C   0  0
   27.1610   -6.7380    0.0000 C   0  0
   27.8760   -7.1500    0.0000 C   0  0
   28.5900   -6.7380    0.0000 C   0  0
   28.5900   -5.9120    0.0000 O   0  0
   36.4500   -3.0250    0.0000 C   0  0
   37.1640   -3.4380    0.0000 C   0  0
   37.8780   -3.0250    0.0000 C   0  0
   38.5930   -3.4380    0.0000 C   0  0
   38.5930   -4.2620    0.0000 C   0  0
   39.3070   -4.6750    0.0000 C   0  0
   39.3070   -5.5000    0.0000 C   0  0
   38.5930   -5.9120    0.0000 C   0  0
   38.5930   -6.7380    0.0000 C   0  0
   37.8780   -7.1500    0.0000 C   0  0
   37.1640   -6.7380    0.0000 C   0  0
   36.4500   -7.1500    0.0000 C   0  0
   35.7350   -6.7380    0.0000 C   0  0
   35.0210   -7.1500    0.0000 C   0  0
   34.3060   -6.7380    0.0000 C   0  0
   33.5920   -7.1500    0.0000 C   0  0
   32.8770   -6.7380    0.0000 C   0  0
   32.1630   -7.1500    0.0000 C   0  0
   32.1630   -7.9750    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:3(10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09911

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:3(10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16575

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.7050   -2.5340    0.0000 C   0  0  1  0  0  0
   18.4190   -2.9460    0.0000 C   0  0
   19.1340   -2.5340    0.0000 C   0  0
   19.1340   -1.7090    0.0000 C   0  0
   18.4190   -1.2960    0.0000 C   0  0  2  0  0  0
   17.7050   -1.7090    0.0000 C   0  0
   16.9900   -2.9460    0.0000 O   0  0
   18.4190   -3.7710    0.0000 O   0  0
   18.4190   -0.4710    0.0000 O   0  0
   19.8480   -1.2960    0.0000 O   0  0
   19.8480   -2.9460    0.0000 O   0  0
   16.9900   -1.2960    0.0000 O   0  0
   16.2760   -5.0090    0.0000 C   0  0
   16.2760   -5.8340    0.0000 C   0  0  1  0  0  0
   15.5610   -6.2460    0.0000 C   0  0
   16.9900   -4.5960    0.0000 O   0  0
   14.8470   -5.8340    0.0000 O   0  0
   16.9900   -3.7710    0.0000 P   0  0
   16.1650   -3.7710    0.0000 O   0  0
   17.8150   -3.7710    0.0000 O   0  0
   16.9900   -6.2460    0.0000 O   0  0
   10.5600   -8.3090    0.0000 C   0  0
    9.8460   -8.7210    0.0000 C   0  0
    9.8460   -9.5460    0.0000 C   0  0
    9.1310   -9.9590    0.0000 C   0  0
    8.4170   -9.5460    0.0000 C   0  0
    7.7020   -9.9590    0.0000 C   0  0
    6.9880   -9.5460    0.0000 C   0  0
    6.9880   -8.7210    0.0000 C   0  0
    6.2730   -8.3090    0.0000 C   0  0
    6.2730   -7.4840    0.0000 C   0  0
    6.9880   -7.0710    0.0000 C   0  0
    6.9880   -6.2460    0.0000 C   0  0
    7.7020   -5.8340    0.0000 C   0  0
    8.4170   -6.2460    0.0000 C   0  0
    9.1310   -5.8340    0.0000 C   0  0
    9.8460   -6.2460    0.0000 C   0  0
   10.5600   -5.8340    0.0000 C   0  0
   11.2740   -6.2460    0.0000 C   0  0
   11.9890   -5.8340    0.0000 C   0  0
   12.7040   -6.2460    0.0000 C   0  0
   13.4180   -5.8340    0.0000 C   0  0
   14.1320   -6.2460    0.0000 C   0  0
   14.1320   -7.0710    0.0000 O   0  0
   28.4220   -6.2460    0.0000 C   0  0
   27.7070   -5.8340    0.0000 C   0  0
   26.9930   -6.2460    0.0000 C   0  0
   26.2780   -5.8340    0.0000 C   0  0
   25.5640   -6.2460    0.0000 C   0  0
   24.8500   -5.8340    0.0000 C   0  0
   24.1350   -6.2460    0.0000 C   0  0
   23.4200   -5.8340    0.0000 C   0  0
   22.7060   -6.2460    0.0000 C   0  0
   21.9920   -5.8340    0.0000 C   0  0
   21.2770   -6.2460    0.0000 C   0  0
   20.5630   -5.8340    0.0000 C   0  0
   19.8480   -6.2460    0.0000 C   0  0
   19.1340   -5.8340    0.0000 C   0  0
   18.4190   -6.2460    0.0000 C   0  0
   17.7050   -5.8340    0.0000 C   0  0
   17.7050   -5.0090    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:4(10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB09912

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:4(10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16576

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.0020   -2.5540    0.0000 C   0  0  1  0  0  0
   17.7170   -2.9670    0.0000 C   0  0
   18.4320   -2.5540    0.0000 C   0  0
   18.4320   -1.7300    0.0000 C   0  0
   17.7170   -1.3170    0.0000 C   0  0  2  0  0  0
   17.0020   -1.7300    0.0000 C   0  0
   16.2880   -2.9670    0.0000 O   0  0
   17.7170   -3.7920    0.0000 O   0  0
   17.7170   -0.4920    0.0000 O   0  0
   19.1460   -1.3170    0.0000 O   0  0
   19.1460   -2.9670    0.0000 O   0  0
   16.2880   -1.3170    0.0000 O   0  0
   15.5740   -5.0300    0.0000 C   0  0
   15.5740   -5.8540    0.0000 C   0  0  1  0  0  0
   14.8590   -6.2670    0.0000 C   0  0
   16.2880   -4.6170    0.0000 O   0  0
   14.1450   -5.8540    0.0000 O   0  0
   16.2880   -3.7920    0.0000 P   0  0
   15.4630   -3.7920    0.0000 O   0  0
   17.1130   -3.7920    0.0000 O   0  0
   16.2880   -6.2670    0.0000 O   0  0
    9.8580   -8.3300    0.0000 C   0  0
    9.1430   -8.7420    0.0000 C   0  0
    9.1430   -9.5670    0.0000 C   0  0
    8.4290   -9.9800    0.0000 C   0  0
    7.7140   -9.5670    0.0000 C   0  0
    7.0000   -9.9800    0.0000 C   0  0
    6.2860   -9.5670    0.0000 C   0  0
    6.2860   -8.7420    0.0000 C   0  0
    5.5710   -8.3300    0.0000 C   0  0
    5.5710   -7.5040    0.0000 C   0  0
    6.2860   -7.0920    0.0000 C   0  0
    6.2860   -6.2670    0.0000 C   0  0
    7.0000   -5.8540    0.0000 C   0  0
    7.7140   -6.2670    0.0000 C   0  0
    8.4290   -5.8540    0.0000 C   0  0
    9.1430   -6.2670    0.0000 C   0  0
    9.8580   -5.8540    0.0000 C   0  0
   10.5720   -6.2670    0.0000 C   0  0
   11.2870   -5.8540    0.0000 C   0  0
   12.0010   -6.2670    0.0000 C   0  0
   12.7160   -5.8540    0.0000 C   0  0
   13.4300   -6.2670    0.0000 C   0  0
   13.4300   -7.0920    0.0000 O   0  0
   29.1480   -6.2670    0.0000 C   0  0
   28.4340   -5.8540    0.0000 C   0  0
   27.7200   -6.2670    0.0000 C   0  0
   27.0050   -5.8540    0.0000 C   0  0
   26.2910   -6.2670    0.0000 C   0  0
   25.5760   -5.8540    0.0000 C   0  0
   24.8620   -6.2670    0.0000 C   0  0
   24.1470   -5.8540    0.0000 C   0  0
   23.4330   -6.2670    0.0000 C   0  0
   22.7180   -5.8540    0.0000 C   0  0
   22.0040   -6.2670    0.0000 C   0  0
   21.2890   -5.8540    0.0000 C   0  0
   20.5750   -6.2670    0.0000 C   0  0
   19.8600   -5.8540    0.0000 C   0  0
   19.1460   -6.2670    0.0000 C   0  0
   18.4320   -5.8540    0.0000 C   0  0
   17.7170   -6.2670    0.0000 C   0  0
   17.0020   -5.8540    0.0000 C   0  0
   17.0020   -5.0300    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:4(10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB09913

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:4(10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16577

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.5900   -2.9060    0.0000 C   0  0  1  0  0  0
   18.3040   -3.3190    0.0000 C   0  0
   19.0180   -2.9060    0.0000 C   0  0
   19.0180   -2.0820    0.0000 C   0  0
   18.3040   -1.6690    0.0000 C   0  0  2  0  0  0
   17.5900   -2.0820    0.0000 C   0  0
   16.8750   -3.3190    0.0000 O   0  0
   18.3040   -4.1440    0.0000 O   0  0
   18.3040   -0.8440    0.0000 O   0  0
   19.7330   -1.6690    0.0000 O   0  0
   19.7330   -3.3190    0.0000 O   0  0
   16.8750   -1.6690    0.0000 O   0  0
   16.1610   -5.3820    0.0000 C   0  0
   16.1610   -6.2060    0.0000 C   0  0  1  0  0  0
   15.4460   -6.6190    0.0000 C   0  0
   16.8750   -4.9690    0.0000 O   0  0
   14.7320   -6.2060    0.0000 O   0  0
   16.8750   -4.1440    0.0000 P   0  0
   16.0500   -4.1440    0.0000 O   0  0
   17.7000   -4.1440    0.0000 O   0  0
   16.8750   -6.6190    0.0000 O   0  0
    9.0160   -6.2060    0.0000 C   0  0
    9.7300   -6.6190    0.0000 C   0  0
    9.7300   -7.4440    0.0000 C   0  0
    9.0160   -7.8560    0.0000 C   0  0
    9.0160   -8.6820    0.0000 C   0  0
    8.3010   -9.0940    0.0000 C   0  0
    7.5870   -8.6820    0.0000 C   0  0
    7.5870   -7.8560    0.0000 C   0  0
    6.8720   -7.4440    0.0000 C   0  0
    6.8720   -6.6190    0.0000 C   0  0
    7.5870   -6.2060    0.0000 C   0  0
    7.5870   -5.3820    0.0000 C   0  0
    8.3010   -4.9690    0.0000 C   0  0
    9.0160   -5.3820    0.0000 C   0  0
    9.7300   -4.9690    0.0000 C   0  0
   10.4450   -5.3820    0.0000 C   0  0
   10.4450   -6.2060    0.0000 C   0  0
   11.1590   -6.6190    0.0000 C   0  0
   11.8740   -6.2060    0.0000 C   0  0
   12.5880   -6.6190    0.0000 C   0  0
   13.3030   -6.2060    0.0000 C   0  0
   14.0170   -6.6190    0.0000 C   0  0
   14.0170   -7.4440    0.0000 O   0  0
   28.3070   -6.6190    0.0000 C   0  0
   27.5920   -6.2060    0.0000 C   0  0
   26.8780   -6.6190    0.0000 C   0  0
   26.1630   -6.2060    0.0000 C   0  0
   25.4490   -6.6190    0.0000 C   0  0
   24.7340   -6.2060    0.0000 C   0  0
   24.0200   -6.6190    0.0000 C   0  0
   23.3050   -6.2060    0.0000 C   0  0
   22.5910   -6.6190    0.0000 C   0  0
   21.8760   -6.2060    0.0000 C   0  0
   21.1620   -6.6190    0.0000 C   0  0
   20.4470   -6.2060    0.0000 C   0  0
   19.7330   -6.6190    0.0000 C   0  0
   19.0180   -6.2060    0.0000 C   0  0
   18.3040   -6.6190    0.0000 C   0  0
   17.5900   -6.2060    0.0000 C   0  0
   17.5900   -5.3820    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB09914

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16578

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.8910   -2.9150    0.0000 C   0  0  1  0  0  0
   17.6050   -3.3280    0.0000 C   0  0
   18.3200   -2.9150    0.0000 C   0  0
   18.3200   -2.0900    0.0000 C   0  0
   17.6050   -1.6780    0.0000 C   0  0  2  0  0  0
   16.8910   -2.0900    0.0000 C   0  0
   16.1760   -3.3280    0.0000 O   0  0
   17.6050   -4.1530    0.0000 O   0  0
   17.6050   -0.8530    0.0000 O   0  0
   19.0340   -1.6780    0.0000 O   0  0
   19.0340   -3.3280    0.0000 O   0  0
   16.1760   -1.6780    0.0000 O   0  0
   15.4620   -5.3900    0.0000 C   0  0
   15.4620   -6.2150    0.0000 C   0  0  1  0  0  0
   14.7480   -6.6280    0.0000 C   0  0
   16.1760   -4.9780    0.0000 O   0  0
   14.0330   -6.2150    0.0000 O   0  0
   16.1760   -4.1530    0.0000 P   0  0
   15.3510   -4.1530    0.0000 O   0  0
   17.0010   -4.1530    0.0000 O   0  0
   16.1760   -6.6280    0.0000 O   0  0
    8.3170   -6.2150    0.0000 C   0  0
    9.0320   -6.6280    0.0000 C   0  0
    9.0320   -7.4530    0.0000 C   0  0
    8.3170   -7.8650    0.0000 C   0  0
    8.3170   -8.6900    0.0000 C   0  0
    7.6030   -9.1030    0.0000 C   0  0
    6.8880   -8.6900    0.0000 C   0  0
    6.8880   -7.8650    0.0000 C   0  0
    6.1740   -7.4530    0.0000 C   0  0
    6.1740   -6.6280    0.0000 C   0  0
    6.8880   -6.2150    0.0000 C   0  0
    6.8880   -5.3900    0.0000 C   0  0
    7.6030   -4.9780    0.0000 C   0  0
    8.3170   -5.3900    0.0000 C   0  0
    9.0320   -4.9780    0.0000 C   0  0
    9.7460   -5.3900    0.0000 C   0  0
    9.7460   -6.2150    0.0000 C   0  0
   10.4610   -6.6280    0.0000 C   0  0
   11.1750   -6.2150    0.0000 C   0  0
   11.8900   -6.6280    0.0000 C   0  0
   12.6040   -6.2150    0.0000 C   0  0
   13.3180   -6.6280    0.0000 C   0  0
   13.3180   -7.4530    0.0000 O   0  0
   29.0370   -6.6280    0.0000 C   0  0
   28.3220   -6.2150    0.0000 C   0  0
   27.6080   -6.6280    0.0000 C   0  0
   26.8940   -6.2150    0.0000 C   0  0
   26.1790   -6.6280    0.0000 C   0  0
   25.4640   -6.2150    0.0000 C   0  0
   24.7500   -6.6280    0.0000 C   0  0
   24.0360   -6.2150    0.0000 C   0  0
   23.3210   -6.6280    0.0000 C   0  0
   22.6070   -6.2150    0.0000 C   0  0
   21.8920   -6.6280    0.0000 C   0  0
   21.1780   -6.2150    0.0000 C   0  0
   20.4630   -6.6280    0.0000 C   0  0
   19.7490   -6.2150    0.0000 C   0  0
   19.0340   -6.6280    0.0000 C   0  0
   18.3200   -6.2150    0.0000 C   0  0
   17.6050   -6.6280    0.0000 C   0  0
   16.8910   -6.2150    0.0000 C   0  0
   16.8910   -5.3900    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:4(7Z,10Z,13Z,16Z)/18:0)

> <Source_Id>
HMDB09915

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:4(7Z,10Z,13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16579

> <Molecular_Formula>
C49H87O13P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.588432

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.4630   -2.1550    0.0000 C   0  0  1  0  0  0
   18.1770   -2.5670    0.0000 C   0  0
   18.8920   -2.1550    0.0000 C   0  0
   18.8920   -1.3300    0.0000 C   0  0
   18.1770   -0.9170    0.0000 C   0  0  2  0  0  0
   17.4630   -1.3300    0.0000 C   0  0
   16.7480   -2.5670    0.0000 O   0  0
   18.1770   -3.3920    0.0000 O   0  0
   18.1770   -0.0920    0.0000 O   0  0
   19.6060   -0.9170    0.0000 O   0  0
   19.6060   -2.5670    0.0000 O   0  0
   16.7480   -0.9170    0.0000 O   0  0
   16.0340   -4.6300    0.0000 C   0  0
   16.0340   -5.4550    0.0000 C   0  0  1  0  0  0
   15.3190   -5.8670    0.0000 C   0  0
   16.7480   -4.2170    0.0000 O   0  0
   14.6050   -5.4550    0.0000 O   0  0
   16.7480   -3.3920    0.0000 P   0  0
   15.9230   -3.3920    0.0000 O   0  0
   17.5730   -3.3920    0.0000 O   0  0
   16.7480   -5.8670    0.0000 O   0  0
    8.1750  -11.6420    0.0000 C   0  0
    8.1750  -10.8170    0.0000 C   0  0
    7.4600  -10.4050    0.0000 C   0  0
    7.4600   -9.5800    0.0000 C   0  0
    6.7460   -9.1670    0.0000 C   0  0
    6.7460   -8.3420    0.0000 C   0  0
    7.4600   -7.9300    0.0000 C   0  0
    8.1750   -8.3420    0.0000 C   0  0
    8.8890   -7.9300    0.0000 C   0  0
    9.6040   -8.3420    0.0000 C   0  0
    9.6040   -9.1670    0.0000 C   0  0
   10.3180   -9.5800    0.0000 C   0  0
   11.0320   -9.1670    0.0000 C   0  0
   11.0320   -8.3420    0.0000 C   0  0
   10.3180   -7.9300    0.0000 C   0  0
   10.3180   -7.1050    0.0000 C   0  0
   11.0320   -6.6920    0.0000 C   0  0
   11.0320   -5.8670    0.0000 C   0  0
   11.7470   -5.4550    0.0000 C   0  0
   12.4620   -5.8670    0.0000 C   0  0
   13.1760   -5.4550    0.0000 C   0  0
   13.8900   -5.8670    0.0000 C   0  0
   13.8900   -6.6920    0.0000 O   0  0
   28.1800   -5.8670    0.0000 C   0  0
   27.4650   -5.4550    0.0000 C   0  0
   26.7510   -5.8670    0.0000 C   0  0
   26.0360   -5.4550    0.0000 C   0  0
   25.3220   -5.8670    0.0000 C   0  0
   24.6080   -5.4550    0.0000 C   0  0
   23.8930   -5.8670    0.0000 C   0  0
   23.1790   -5.4550    0.0000 C   0  0
   22.4640   -5.8670    0.0000 C   0  0
   21.7500   -5.4550    0.0000 C   0  0
   21.0350   -5.8670    0.0000 C   0  0
   20.3210   -5.4550    0.0000 C   0  0
   19.6060   -5.8670    0.0000 C   0  0
   18.8920   -5.4550    0.0000 C   0  0
   18.1770   -5.8670    0.0000 C   0  0
   17.4630   -5.4550    0.0000 C   0  0
   17.4630   -4.6300    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB09916

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16580

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   20.0720   -0.1380    0.0000 C   0  0  1  0  0  0
   20.0720    0.6880    0.0000 C   0  0
   19.3580    1.1000    0.0000 C   0  0
   18.6440    0.6880    0.0000 C   0  0
   18.6440   -0.1380    0.0000 C   0  0  2  0  0  0
   19.3580   -0.5500    0.0000 C   0  0
   20.7870   -0.5500    0.0000 O   0  0
   20.7870    1.1000    0.0000 O   0  0
   17.9290   -0.5500    0.0000 O   0  0
   17.9290    1.1000    0.0000 O   0  0
   19.3580    1.9250    0.0000 O   0  0
   19.3580   -1.3750    0.0000 O   0  0
   20.0720   -2.6120    0.0000 C   0  0
   20.0720   -3.4380    0.0000 C   0  0  1  0  0  0
   19.3580   -3.8500    0.0000 C   0  0
   20.7870   -2.2000    0.0000 O   0  0
   18.6440   -3.4380    0.0000 O   0  0
   20.7870   -1.3750    0.0000 P   0  0
   21.6120   -1.3750    0.0000 O   0  0
   19.9620   -1.3750    0.0000 O   0  0
   20.7870   -3.8500    0.0000 O   0  0
   12.2130   -9.6250    0.0000 C   0  0
   12.2130   -8.8000    0.0000 C   0  0
   11.4990   -8.3880    0.0000 C   0  0
   11.4990   -7.5620    0.0000 C   0  0
   10.7840   -7.1500    0.0000 C   0  0
   10.7840   -6.3250    0.0000 C   0  0
   11.4990   -5.9120    0.0000 C   0  0
   12.2130   -6.3250    0.0000 C   0  0
   12.9280   -5.9120    0.0000 C   0  0
   13.6420   -6.3250    0.0000 C   0  0
   13.6420   -7.1500    0.0000 C   0  0
   14.3570   -7.5620    0.0000 C   0  0
   15.0710   -7.1500    0.0000 C   0  0
   15.0710   -6.3250    0.0000 C   0  0
   14.3570   -5.9120    0.0000 C   0  0
   14.3570   -5.0880    0.0000 C   0  0
   15.0710   -4.6750    0.0000 C   0  0
   15.0710   -3.8500    0.0000 C   0  0
   15.7860   -3.4380    0.0000 C   0  0
   16.5000   -3.8500    0.0000 C   0  0
   17.2150   -3.4380    0.0000 C   0  0
   17.9290   -3.8500    0.0000 C   0  0
   17.9290   -4.6750    0.0000 O   0  0
   33.6480   -3.8500    0.0000 C   0  0
   32.9330   -3.4380    0.0000 C   0  0
   32.2180   -3.8500    0.0000 C   0  0
   31.5040   -3.4380    0.0000 C   0  0
   30.7900   -3.8500    0.0000 C   0  0
   30.0750   -3.4380    0.0000 C   0  0
   29.3610   -3.8500    0.0000 C   0  0
   28.6460   -3.4380    0.0000 C   0  0
   27.9320   -3.8500    0.0000 C   0  0
   27.2170   -3.4380    0.0000 C   0  0
   26.5030   -3.8500    0.0000 C   0  0
   25.7880   -3.4380    0.0000 C   0  0
   25.0740   -3.8500    0.0000 C   0  0
   24.3590   -3.4380    0.0000 C   0  0
   23.6450   -3.8500    0.0000 C   0  0
   22.9300   -3.4380    0.0000 C   0  0
   22.2160   -3.8500    0.0000 C   0  0
   21.5020   -3.4380    0.0000 C   0  0
   21.5020   -2.6120    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

> <Source_Id>
HMDB09917

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16581

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   17.5200   -2.8200    0.0000 C   0  0  1  0  0  0
   18.2350   -3.2320    0.0000 C   0  0
   18.9490   -2.8200    0.0000 C   0  0
   18.9490   -1.9950    0.0000 C   0  0
   18.2350   -1.5820    0.0000 C   0  0  2  0  0  0
   17.5200   -1.9950    0.0000 C   0  0
   16.8060   -3.2320    0.0000 O   0  0
   18.2350   -4.0580    0.0000 O   0  0
   18.2350   -0.7580    0.0000 O   0  0
   19.6640   -1.5820    0.0000 O   0  0
   19.6640   -3.2320    0.0000 O   0  0
   16.8060   -1.5820    0.0000 O   0  0
   16.0920   -5.2950    0.0000 C   0  0
   16.0920   -6.1200    0.0000 C   0  0  1  0  0  0
   15.3770   -6.5320    0.0000 C   0  0
   16.8060   -4.8820    0.0000 O   0  0
   14.6620   -6.1200    0.0000 O   0  0
   16.8060   -4.0580    0.0000 P   0  0
   15.9810   -4.0580    0.0000 O   0  0
   17.6310   -4.0580    0.0000 O   0  0
   16.8060   -6.5320    0.0000 O   0  0
   11.0900   -7.3580    0.0000 C   0  0
   10.3760   -7.7700    0.0000 C   0  0
   10.3760   -8.5950    0.0000 C   0  0
    9.6610   -9.0080    0.0000 C   0  0
    8.9470   -8.5950    0.0000 C   0  0
    8.2320   -9.0080    0.0000 C   0  0
    7.5180   -8.5950    0.0000 C   0  0
    7.5180   -7.7700    0.0000 C   0  0
    6.8030   -7.3580    0.0000 C   0  0
    6.8030   -6.5320    0.0000 C   0  0
    7.5180   -6.1200    0.0000 C   0  0
    7.5180   -5.2950    0.0000 C   0  0
    8.2320   -4.8820    0.0000 C   0  0
    8.9470   -5.2950    0.0000 C   0  0
    9.6610   -4.8820    0.0000 C   0  0
   10.3760   -5.2950    0.0000 C   0  0
   10.3760   -6.1200    0.0000 C   0  0
   11.0900   -6.5320    0.0000 C   0  0
   11.8050   -6.1200    0.0000 C   0  0
   12.5190   -6.5320    0.0000 C   0  0
   13.2340   -6.1200    0.0000 C   0  0
   13.9480   -6.5320    0.0000 C   0  0
   13.9480   -7.3580    0.0000 O   0  0
   28.2380   -6.5320    0.0000 C   0  0
   27.5230   -6.1200    0.0000 C   0  0
   26.8080   -6.5320    0.0000 C   0  0
   26.0940   -6.1200    0.0000 C   0  0
   25.3800   -6.5320    0.0000 C   0  0
   24.6650   -6.1200    0.0000 C   0  0
   23.9510   -6.5320    0.0000 C   0  0
   23.2360   -6.1200    0.0000 C   0  0
   22.5220   -6.5320    0.0000 C   0  0
   21.8070   -6.1200    0.0000 C   0  0
   21.0930   -6.5320    0.0000 C   0  0
   20.3780   -6.1200    0.0000 C   0  0
   19.6640   -6.5320    0.0000 C   0  0
   18.9490   -6.1200    0.0000 C   0  0
   18.2350   -6.5320    0.0000 C   0  0
   17.5200   -6.1200    0.0000 C   0  0
   17.5200   -5.2950    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 60  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
PI(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB09918

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16582

> <Molecular_Formula>
C47H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.541482

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.8240   -2.8320    0.0000 C   0  0  1  0  0  0
   17.5380   -3.2440    0.0000 C   0  0
   18.2530   -2.8320    0.0000 C   0  0
   18.2530   -2.0070    0.0000 C   0  0
   17.5380   -1.5940    0.0000 C   0  0  2  0  0  0
   16.8240   -2.0070    0.0000 C   0  0
   16.1090   -3.2440    0.0000 O   0  0
   17.5380   -4.0690    0.0000 O   0  0
   17.5380   -0.7690    0.0000 O   0  0
   18.9670   -1.5940    0.0000 O   0  0
   18.9670   -3.2440    0.0000 O   0  0
   16.1090   -1.5940    0.0000 O   0  0
   15.3950   -5.3070    0.0000 C   0  0
   15.3950   -6.1320    0.0000 C   0  0  1  0  0  0
   14.6800   -6.5440    0.0000 C   0  0
   16.1090   -4.8940    0.0000 O   0  0
   13.9660   -6.1320    0.0000 O   0  0
   16.1090   -4.0690    0.0000 P   0  0
   15.2840   -4.0690    0.0000 O   0  0
   16.9340   -4.0690    0.0000 O   0  0
   16.1090   -6.5440    0.0000 O   0  0
   10.3940   -7.3690    0.0000 C   0  0
    9.6790   -7.7820    0.0000 C   0  0
    9.6790   -8.6070    0.0000 C   0  0
    8.9650   -9.0190    0.0000 C   0  0
    8.2500   -8.6070    0.0000 C   0  0
    7.5360   -9.0190    0.0000 C   0  0
    6.8210   -8.6070    0.0000 C   0  0
    6.8210   -7.7820    0.0000 C   0  0
    6.1070   -7.3690    0.0000 C   0  0
    6.1070   -6.5440    0.0000 C   0  0
    6.8210   -6.1320    0.0000 C   0  0
    6.8210   -5.3070    0.0000 C   0  0
    7.5360   -4.8940    0.0000 C   0  0
    8.2500   -5.3070    0.0000 C   0  0
    8.9650   -4.8940    0.0000 C   0  0
    9.6790   -5.3070    0.0000 C   0  0
    9.6790   -6.1320    0.0000 C   0  0
   10.3940   -6.5440    0.0000 C   0  0
   11.1080   -6.1320    0.0000 C   0  0
   11.8230   -6.5440    0.0000 C   0  0
   12.5370   -6.1320    0.0000 C   0  0
   13.2520   -6.5440    0.0000 C   0  0
   13.2520   -7.3690    0.0000 O   0  0
   28.9700   -6.5440    0.0000 C   0  0
   28.2550   -6.1320    0.0000 C   0  0
   27.5410   -6.5440    0.0000 C   0  0
   26.8260   -6.1320    0.0000 C   0  0
   26.1120   -6.5440    0.0000 C   0  0
   25.3980   -6.1320    0.0000 C   0  0
   24.6830   -6.5440    0.0000 C   0  0
   23.9690   -6.1320    0.0000 C   0  0
   23.2540   -6.5440    0.0000 C   0  0
   22.5400   -6.1320    0.0000 C   0  0
   21.8250   -6.5440    0.0000 C   0  0
   21.1110   -6.1320    0.0000 C   0  0
   20.3960   -6.5440    0.0000 C   0  0
   19.6820   -6.1320    0.0000 C   0  0
   18.9670   -6.5440    0.0000 C   0  0
   18.2530   -6.1320    0.0000 C   0  0
   17.5380   -6.5440    0.0000 C   0  0
   16.8240   -6.1320    0.0000 C   0  0
   16.8240   -5.3070    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB09919

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16583

> <Molecular_Formula>
C49H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.572782

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   20.0280   -0.2210    0.0000 C   0  0  1  0  0  0
   20.0280    0.6040    0.0000 C   0  0
   19.3130    1.0160    0.0000 C   0  0
   18.5990    0.6040    0.0000 C   0  0
   18.5990   -0.2210    0.0000 C   0  0  2  0  0  0
   19.3130   -0.6340    0.0000 C   0  0
   20.7420   -0.6340    0.0000 O   0  0
   20.7420    1.0160    0.0000 O   0  0
   17.8840   -0.6340    0.0000 O   0  0
   17.8840    1.0160    0.0000 O   0  0
   19.3130    1.8410    0.0000 O   0  0
   19.3130   -1.4590    0.0000 O   0  0
   20.0280   -2.6960    0.0000 C   0  0
   20.0280   -3.5210    0.0000 C   0  0  1  0  0  0
   19.3130   -3.9340    0.0000 C   0  0
   20.7420   -2.2840    0.0000 O   0  0
   18.5990   -3.5210    0.0000 O   0  0
   20.7420   -1.4590    0.0000 P   0  0
   21.5670   -1.4590    0.0000 O   0  0
   19.9170   -1.4590    0.0000 O   0  0
   20.7420   -3.9340    0.0000 O   0  0
   33.6030   -3.9340    0.0000 C   0  0
   32.8880   -3.5210    0.0000 C   0  0
   32.1740   -3.9340    0.0000 C   0  0
   31.4590   -3.5210    0.0000 C   0  0
   30.7450   -3.9340    0.0000 C   0  0
   30.0300   -3.5210    0.0000 C   0  0
   29.3160   -3.9340    0.0000 C   0  0
   28.6020   -3.5210    0.0000 C   0  0
   27.8870   -3.9340    0.0000 C   0  0
   27.1730   -3.5210    0.0000 C   0  0
   26.4580   -3.9340    0.0000 C   0  0
   25.7440   -3.5210    0.0000 C   0  0
   25.0290   -3.9340    0.0000 C   0  0
   24.3150   -3.5210    0.0000 C   0  0
   23.6000   -3.9340    0.0000 C   0  0
   22.8860   -3.5210    0.0000 C   0  0
   22.1710   -3.9340    0.0000 C   0  0
   21.4570   -3.5210    0.0000 C   0  0
   21.4570   -2.6960    0.0000 O   0  0
   10.7400   -9.7090    0.0000 C   0  0
   10.7400   -8.8840    0.0000 C   0  0
   10.0250   -8.4710    0.0000 C   0  0
   10.0250   -7.6460    0.0000 C   0  0
   10.7400   -7.2340    0.0000 C   0  0
   10.7400   -6.4090    0.0000 C   0  0
   11.4540   -5.9960    0.0000 C   0  0
   12.1690   -6.4090    0.0000 C   0  0
   12.8830   -5.9960    0.0000 C   0  0
   13.5980   -6.4090    0.0000 C   0  0
   13.5980   -7.2340    0.0000 C   0  0
   14.3120   -7.6460    0.0000 C   0  0
   15.0270   -7.2340    0.0000 C   0  0
   15.0270   -6.4090    0.0000 C   0  0
   14.3120   -5.9960    0.0000 C   0  0
   14.3120   -5.1710    0.0000 C   0  0
   15.0270   -4.7590    0.0000 C   0  0
   15.0270   -3.9340    0.0000 C   0  0
   15.7410   -3.5210    0.0000 C   0  0
   16.4560   -3.9340    0.0000 C   0  0
   17.1700   -3.5210    0.0000 C   0  0
   17.8840   -3.9340    0.0000 C   0  0
   17.8840   -4.7590    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 62  1  0
 18 19  1  0
 18 20  2  0
 21 39  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

> <Source_Id>
HMDB09920

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
16584

> <Molecular_Formula>
C49H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.557132

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   29.4190   -5.3600    0.0000 O   0  0
   28.7050   -4.9470    0.0000 C   0  0
   27.9900   -5.3600    0.0000 C   0  0  2  0  0  0
   27.9900   -6.1850    0.0000 C   0  0
   27.2760   -6.5970    0.0000 O   0  0
   27.2760   -4.9470    0.0000 O   0  0
   30.1340   -4.9470    0.0000 C   0  0
   30.1340   -4.1220    0.0000 O   0  0
   26.5620   -5.3600    0.0000 C   0  0
   26.5620   -6.1850    0.0000 O   0  0
   26.5620   -8.6600    0.0000 C   0  0  1  0  0  0
   25.8470   -8.2470    0.0000 C   0  0
   25.1330   -8.6600    0.0000 C   0  0
   25.1330   -9.4850    0.0000 C   0  0
   25.8470   -9.8970    0.0000 C   0  0  2  0  0  0
   26.5620   -9.4850    0.0000 C   0  0
   27.2760   -8.2470    0.0000 O   0  0
   25.8470   -7.4220    0.0000 O   0  0
   25.8470  -10.7220    0.0000 O   0  0
   24.4180   -9.8970    0.0000 O   0  0
   24.4180   -8.2470    0.0000 O   0  0
   27.2760   -9.8970    0.0000 O   0  0
   27.2760   -7.4220    0.0000 P   0  0
   28.1010   -7.4220    0.0000 O   0  0
   26.4510   -7.4220    0.0000 O   0  0
   25.1330  -11.1350    0.0000 P   0  0
   24.7200  -10.4200    0.0000 O   0  0
   25.5450  -11.8490    0.0000 O   0  0
   24.4180  -11.5470    0.0000 O   0  0
   40.1360   -4.9470    0.0000 C   0  0
   34.4210   -4.9470    0.0000 C   0  0
   33.7060   -5.3600    0.0000 C   0  0
   32.9920   -4.9470    0.0000 C   0  0
   32.2770   -5.3600    0.0000 C   0  0
   31.5630   -4.9470    0.0000 C   0  0
   30.8480   -5.3600    0.0000 C   0  0
   35.1350   -5.3600    0.0000 C   0  0
   35.8500   -4.9470    0.0000 C   0  0
   36.5640   -5.3600    0.0000 C   0  0
   37.2790   -4.9470    0.0000 C   0  0
   37.9930   -5.3600    0.0000 C   0  0
   38.7080   -4.9470    0.0000 C   0  0
   39.4220   -5.3600    0.0000 C   0  0
   40.8510   -5.3600    0.0000 C   0  0
   25.8470   -4.9470    0.0000 C   0  0
   25.1330   -5.3600    0.0000 C   0  0
   24.4180   -4.9470    0.0000 C   0  0
   21.5600   -4.9470    0.0000 C   0  0
   20.8460   -5.3600    0.0000 C   0  0
   20.8460   -2.8850    0.0000 C   0  0
   22.2750   -2.8850    0.0000 C   0  0
   22.9890   -2.4720    0.0000 C   0  0
   23.7040   -3.7100    0.0000 C   0  0
   24.4180   -4.1220    0.0000 C   0  0
   24.4180   -2.4720    0.0000 C   0  0
   25.1330   -2.8850    0.0000 C   0  0
   25.1330   -3.7100    0.0000 C   0  0
   23.7040   -2.8850    0.0000 C   0  0
   21.5600   -2.4720    0.0000 C   0  0
   20.8460   -3.7100    0.0000 C   0  0
   20.1310   -4.9470    0.0000 C   0  0
   20.1310   -4.1220    0.0000 C   0  0
   22.2750   -5.3600    0.0000 C   0  0
   22.9890   -4.9470    0.0000 C   0  0
   23.7040   -5.3600    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  5 23  1  0
  6  9  1  0
  7  8  2  0
  7 36  1  0
  9 10  2  0
  9 45  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 23  1  0
 19 26  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 43  1  0
 30 44  1  0
 31 32  1  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 45 46  1  0
 46 47  1  0
 47 65  1  0
 48 49  1  0
 48 63  1  0
 49 61  1  0
 50 59  2  0
 50 60  1  0
 51 52  1  0
 51 59  1  0
 52 58  2  0
 53 54  1  0
 53 58  1  0
 54 57  2  0
 55 56  1  0
 56 57  1  0
 60 62  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(16:0/22:4(10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09922

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/22:4(10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16585

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.3380   -9.9770    0.0000 C   0  0
   17.1920   -6.2640    0.0000 C   0  0  1  0  0  0
   17.9060   -6.6770    0.0000 C   0  0
   18.6200   -6.2640    0.0000 C   0  0
   18.6200   -5.4390    0.0000 C   0  0
   17.9060   -5.0270    0.0000 C   0  0  2  0  0  0
   17.1920   -5.4390    0.0000 C   0  0
   16.4770   -6.6770    0.0000 O   0  0
   17.9060   -7.5020    0.0000 O   0  0
   17.9060   -4.2020    0.0000 O   0  0
   19.3350   -5.0270    0.0000 O   0  0
   19.3350   -6.6770    0.0000 O   0  0
   16.4770   -5.0270    0.0000 O   0  0
   15.7620   -8.7390    0.0000 C   0  0
   15.7620   -9.5640    0.0000 C   0  0  1  0  0  0
   15.0480   -9.9770    0.0000 C   0  0
   16.4770   -8.3270    0.0000 O   0  0
   16.4770   -7.5020    0.0000 P   0  0
   15.6520   -7.5020    0.0000 O   0  0
   17.3020   -7.5020    0.0000 O   0  0
   18.6200   -3.7890    0.0000 P   0  0
   19.0330   -4.5040    0.0000 O   0  0
   18.2080   -3.0750    0.0000 O   0  0
   19.3350   -3.3770    0.0000 O   0  0
   14.3340   -9.5640    0.0000 O   0  0
    2.9020   -9.5640    0.0000 C   0  0
    3.6160   -9.9770    0.0000 C   0  0
    4.3310   -9.5640    0.0000 C   0  0
    5.0460   -9.9770    0.0000 C   0  0
    5.7600   -9.5640    0.0000 C   0  0
    6.4740   -9.9770    0.0000 C   0  0
    7.1890   -9.5640    0.0000 C   0  0
    7.9030   -9.9770    0.0000 C   0  0
    8.6180   -9.5640    0.0000 C   0  0
    9.3320   -9.9770    0.0000 C   0  0
   10.0470   -9.5640    0.0000 C   0  0
   10.7610   -9.9770    0.0000 C   0  0
   11.4760   -9.5640    0.0000 C   0  0
   12.1900   -9.9770    0.0000 C   0  0
   12.9050   -9.5640    0.0000 C   0  0
   13.6190   -9.9770    0.0000 C   0  0
   13.6190  -10.8020    0.0000 O   0  0
   16.4770   -9.9770    0.0000 O   0  0
   27.9090   -9.9770    0.0000 C   0  0
   27.1940   -9.5640    0.0000 C   0  0
   26.4800   -9.9770    0.0000 C   0  0
   25.7650   -9.5640    0.0000 C   0  0
   25.0510   -9.9770    0.0000 C   0  0
   24.3360   -9.5640    0.0000 C   0  0
   23.6220   -9.9770    0.0000 C   0  0
   22.9070   -9.5640    0.0000 C   0  0
   22.1930   -9.9770    0.0000 C   0  0
   21.4780   -9.5640    0.0000 C   0  0
   20.7640   -9.9770    0.0000 C   0  0
   20.0490   -9.5640    0.0000 C   0  0
   19.3350   -9.9770    0.0000 C   0  0
   18.6200   -9.5640    0.0000 C   0  0
   17.9060   -9.9770    0.0000 C   0  0
   17.1920   -9.5640    0.0000 C   0  0
   17.1920   -8.7390    0.0000 O   0  0
   28.6230   -9.5640    0.0000 C   0  0
  1 61  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 21  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  6
 15 43  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 25 41  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 59  1  0
 44 45  1  0
 44 61  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
M  END
> <Synonyms>
PIP(16:0/18:0)

> <Source_Id>
HMDB09923

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16586

> <Molecular_Formula>
C43H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.523464

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   36.3870   -5.2890    0.0000 O   0  0
   30.6710   -5.2890    0.0000 C   0  0
   31.3860   -4.8770    0.0000 C   0  0
   32.1000   -5.2890    0.0000 C   0  0
   32.8150   -4.8770    0.0000 C   0  0
   33.5290   -5.2890    0.0000 C   0  0
   34.2440   -4.8770    0.0000 C   0  0
   34.9580   -5.2890    0.0000 C   0  0
   35.6730   -4.8770    0.0000 C   0  0
   35.6730   -4.0520    0.0000 O   0  0
   29.9570   -4.8770    0.0000 C   0  0
   29.2420   -5.2890    0.0000 C   0  0
   28.5280   -4.8770    0.0000 C   0  0
   27.8130   -5.2890    0.0000 C   0  0
   27.0990   -4.8770    0.0000 C   0  0
   26.3840   -5.2890    0.0000 C   0  0
   25.6700   -4.8770    0.0000 C   0  0
   24.9560   -5.2890    0.0000 C   0  0
   36.3870   -8.5890    0.0000 C   0  0  1  0  0  0
   35.6730   -8.1770    0.0000 C   0  0
   34.9580   -8.5890    0.0000 C   0  0
   34.9580   -9.4140    0.0000 C   0  0
   35.6730   -9.8270    0.0000 C   0  0  2  0  0  0
   36.3870   -9.4140    0.0000 C   0  0
   37.1020   -8.1770    0.0000 O   0  0
   35.6730   -7.3520    0.0000 O   0  0
   35.6730  -10.6520    0.0000 O   0  0
   34.2440   -9.8270    0.0000 O   0  0
   34.2440   -8.1770    0.0000 O   0  0
   37.1020   -9.8270    0.0000 O   0  0
   37.8160   -6.1140    0.0000 C   0  0
   37.8160   -5.2890    0.0000 C   0  0  1  0  0  0
   37.1020   -4.8770    0.0000 C   0  0
   37.1020   -6.5270    0.0000 O   0  0
   37.1020   -7.3520    0.0000 P   0  0
   37.9260   -7.3520    0.0000 O   0  0
   36.2760   -7.3520    0.0000 O   0  0
   38.5300   -4.8770    0.0000 O   0  0
   34.9580  -11.0640    0.0000 P   0  0
   34.5460  -10.3500    0.0000 O   0  0
   35.3710  -11.7790    0.0000 O   0  0
   34.2440  -11.4770    0.0000 O   0  0
   43.5320   -5.2890    0.0000 C   0  0
   42.8170   -4.8770    0.0000 C   0  0
   42.1030   -5.2890    0.0000 C   0  0
   41.3880   -4.8770    0.0000 C   0  0
   40.6740   -5.2890    0.0000 C   0  0
   39.9590   -4.8770    0.0000 C   0  0
   39.2450   -5.2890    0.0000 C   0  0
   39.2450   -6.1140    0.0000 O   0  0
   44.2460   -4.8770    0.0000 C   0  0
   44.9610   -5.2890    0.0000 C   0  0
   45.6750   -4.8770    0.0000 C   0  0
   46.3900   -5.2890    0.0000 C   0  0
   44.2460   -9.8270    0.0000 C   0  0
   44.2460   -9.0020    0.0000 C   0  0
   44.9610   -8.5890    0.0000 C   0  0
   44.9610   -7.7640    0.0000 C   0  0
   45.6750   -7.3520    0.0000 C   0  0
   45.6750   -6.5270    0.0000 C   0  0
   46.3900   -6.1140    0.0000 C   0  0
  1  9  1  0
  1 33  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  1
 32 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 49  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 51  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 61  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(16:0/18:1(11Z))

> <Source_Id>
HMDB09924

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16587

> <Molecular_Formula>
C43H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.507814

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   36.1570   -5.4380    0.0000 O   0  0
   30.4410   -5.4380    0.0000 C   0  0
   31.1560   -5.0260    0.0000 C   0  0
   31.8700   -5.4380    0.0000 C   0  0
   32.5850   -5.0260    0.0000 C   0  0
   33.2990   -5.4380    0.0000 C   0  0
   34.0140   -5.0260    0.0000 C   0  0
   34.7280   -5.4380    0.0000 C   0  0
   35.4430   -5.0260    0.0000 C   0  0
   35.4430   -4.2010    0.0000 O   0  0
   29.7270   -5.0260    0.0000 C   0  0
   29.0120   -5.4380    0.0000 C   0  0
   28.2980   -5.0260    0.0000 C   0  0
   27.5840   -5.4380    0.0000 C   0  0
   26.8690   -5.0260    0.0000 C   0  0
   26.1550   -5.4380    0.0000 C   0  0
   25.4400   -5.0260    0.0000 C   0  0
   24.7260   -5.4380    0.0000 C   0  0
   36.1570   -8.7380    0.0000 C   0  0  1  0  0  0
   35.4430   -8.3260    0.0000 C   0  0
   34.7280   -8.7380    0.0000 C   0  0
   34.7280   -9.5640    0.0000 C   0  0
   35.4430   -9.9760    0.0000 C   0  0  2  0  0  0
   36.1570   -9.5640    0.0000 C   0  0
   36.8720   -8.3260    0.0000 O   0  0
   35.4430   -7.5010    0.0000 O   0  0
   35.4430  -10.8010    0.0000 O   0  0
   34.0140   -9.9760    0.0000 O   0  0
   34.0140   -8.3260    0.0000 O   0  0
   36.8720   -9.9760    0.0000 O   0  0
   37.5860   -6.2640    0.0000 C   0  0
   37.5860   -5.4380    0.0000 C   0  0  1  0  0  0
   36.8720   -5.0260    0.0000 C   0  0
   36.8720   -6.6760    0.0000 O   0  0
   36.8720   -7.5010    0.0000 P   0  0
   37.6970   -7.5010    0.0000 O   0  0
   36.0470   -7.5010    0.0000 O   0  0
   38.3010   -5.0260    0.0000 O   0  0
   34.7280  -11.2140    0.0000 P   0  0
   34.3160  -10.4990    0.0000 O   0  0
   35.1410  -11.9280    0.0000 O   0  0
   34.0140  -11.6260    0.0000 O   0  0
   43.3020   -5.4380    0.0000 C   0  0
   42.5870   -5.0260    0.0000 C   0  0
   41.8730   -5.4380    0.0000 C   0  0
   41.1580   -5.0260    0.0000 C   0  0
   40.4440   -5.4380    0.0000 C   0  0
   39.7300   -5.0260    0.0000 C   0  0
   39.0150   -5.4380    0.0000 C   0  0
   39.0150   -6.2640    0.0000 O   0  0
   44.0160   -5.0260    0.0000 C   0  0
   44.7310   -5.4380    0.0000 C   0  0
   41.8730  -11.2140    0.0000 C   0  0
   41.8730  -10.3880    0.0000 C   0  0
   42.5870   -9.9760    0.0000 C   0  0
   42.5870   -9.1510    0.0000 C   0  0
   43.3020   -8.7380    0.0000 C   0  0
   43.3020   -7.9140    0.0000 C   0  0
   44.0160   -7.5010    0.0000 C   0  0
   44.0160   -6.6760    0.0000 C   0  0
   44.7310   -6.2640    0.0000 C   0  0
  1  9  1  0
  1 33  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 32 38  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 49  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 51  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 61  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(16:0/18:1(9Z))
LMGP07010001

> <Source_Id>
HMDB09925
LMGP07010001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PIP(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16588

> <Molecular_Formula>
C43H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.507814

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   37.9710   -5.5710    0.0000 O   0  0
   37.2560   -5.1590    0.0000 C   0  0
   37.2560   -4.3340    0.0000 O   0  0
   32.2550   -5.5710    0.0000 C   0  0
   32.9700   -5.1590    0.0000 C   0  0
   33.6840   -5.5710    0.0000 C   0  0
   34.3990   -5.1590    0.0000 C   0  0
   35.1130   -5.5710    0.0000 C   0  0
   35.8280   -5.1590    0.0000 C   0  0
   31.5410   -5.1590    0.0000 C   0  0
   30.8260   -5.5710    0.0000 C   0  0
   30.1120   -5.1590    0.0000 C   0  0
   29.3970   -5.5710    0.0000 C   0  0
   28.6830   -5.1590    0.0000 C   0  0
   27.9680   -5.5710    0.0000 C   0  0
   27.2540   -5.1590    0.0000 C   0  0
   26.5390   -5.5710    0.0000 C   0  0
   36.5420   -5.5710    0.0000 C   0  0
   37.9710   -8.8710    0.0000 C   0  0  1  0  0  0
   37.2560   -8.4590    0.0000 C   0  0
   36.5420   -8.8710    0.0000 C   0  0
   36.5420   -9.6960    0.0000 C   0  0
   37.2560  -10.1090    0.0000 C   0  0  2  0  0  0
   37.9710   -9.6960    0.0000 C   0  0
   38.6850   -8.4590    0.0000 O   0  0
   37.2560   -7.6340    0.0000 O   0  0
   37.2560  -10.9340    0.0000 O   0  0
   35.8280  -10.1090    0.0000 O   0  0
   35.8280   -8.4590    0.0000 O   0  0
   38.6850  -10.1090    0.0000 O   0  0
   39.4000   -6.3960    0.0000 C   0  0
   39.4000   -5.5710    0.0000 C   0  0  1  0  0  0
   38.6850   -5.1590    0.0000 C   0  0
   38.6850   -6.8090    0.0000 O   0  0
   38.6850   -7.6340    0.0000 P   0  0
   39.5100   -7.6340    0.0000 O   0  0
   37.8600   -7.6340    0.0000 O   0  0
   40.1140   -5.1590    0.0000 O   0  0
   36.5420  -11.3460    0.0000 P   0  0
   36.1300  -10.6320    0.0000 O   0  0
   36.9540  -12.0610    0.0000 O   0  0
   35.8280  -11.7590    0.0000 O   0  0
   41.5430   -5.1590    0.0000 C   0  0
   40.8290   -5.5710    0.0000 C   0  0
   40.8290   -6.3960    0.0000 O   0  0
   45.8300   -6.8090    0.0000 C   0  0
   45.8300   -7.6340    0.0000 C   0  0
   41.5430   -7.6340    0.0000 C   0  0
   42.2580   -8.0460    0.0000 C   0  0
   42.9720   -7.6340    0.0000 C   0  0
   43.6870   -8.0460    0.0000 C   0  0
   44.4010   -7.6340    0.0000 C   0  0
   45.1160   -8.0460    0.0000 C   0  0
   45.8300   -5.1590    0.0000 C   0  0
   46.5450   -5.5710    0.0000 C   0  0
   46.5450   -6.3960    0.0000 C   0  0
   44.4010   -5.1590    0.0000 C   0  0
   43.6870   -5.5710    0.0000 C   0  0
   42.9720   -5.1590    0.0000 C   0  0
   42.2580   -5.5710    0.0000 C   0  0
   45.1160   -5.5710    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2 18  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  1
 32 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 60  1  0
 44 45  2  0
 46 47  1  0
 46 56  1  0
 47 53  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 54 61  1  0
 55 56  2  0
 57 58  1  0
 57 61  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
PIP(16:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09926

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16589

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   38.7040   -5.5420    0.0000 O   0  0
   37.9900   -5.1290    0.0000 C   0  0
   37.9900   -4.3040    0.0000 O   0  0
   36.5610   -5.1290    0.0000 C   0  0
   32.9890   -5.5420    0.0000 C   0  0
   33.7030   -5.1290    0.0000 C   0  0
   34.4180   -5.5420    0.0000 C   0  0
   35.1320   -5.1290    0.0000 C   0  0
   35.8470   -5.5420    0.0000 C   0  0
   32.2740   -5.1290    0.0000 C   0  0
   29.4160   -5.1290    0.0000 C   0  0
   30.1310   -5.5420    0.0000 C   0  0
   30.8450   -5.1290    0.0000 C   0  0
   31.5600   -5.5420    0.0000 C   0  0
   28.7020   -5.5420    0.0000 C   0  0
   27.2730   -5.5420    0.0000 C   0  0
   27.9870   -5.1290    0.0000 C   0  0
   37.2760   -5.5420    0.0000 C   0  0
   38.7040   -8.8420    0.0000 C   0  0  1  0  0  0
   37.9900   -8.4290    0.0000 C   0  0
   37.2760   -8.8420    0.0000 C   0  0
   37.2760   -9.6670    0.0000 C   0  0
   37.9900  -10.0790    0.0000 C   0  0  2  0  0  0
   38.7040   -9.6670    0.0000 C   0  0
   39.4190   -8.4290    0.0000 O   0  0
   37.9900   -7.6040    0.0000 O   0  0
   37.9900  -10.9040    0.0000 O   0  0
   36.5610  -10.0790    0.0000 O   0  0
   36.5610   -8.4290    0.0000 O   0  0
   39.4190  -10.0790    0.0000 O   0  0
   40.1330   -6.3670    0.0000 C   0  0
   40.1330   -5.5420    0.0000 C   0  0  1  0  0  0
   39.4190   -5.1290    0.0000 C   0  0
   39.4190   -6.7790    0.0000 O   0  0
   39.4190   -7.6040    0.0000 P   0  0
   40.2440   -7.6040    0.0000 O   0  0
   38.5940   -7.6040    0.0000 O   0  0
   40.8480   -5.1290    0.0000 O   0  0
   37.2760  -11.3170    0.0000 P   0  0
   36.8630  -10.6020    0.0000 O   0  0
   37.6880  -12.0310    0.0000 O   0  0
   36.5610  -11.7290    0.0000 O   0  0
   42.2770   -5.1290    0.0000 C   0  0
   41.5620   -5.5420    0.0000 C   0  0
   41.5620   -6.3670    0.0000 O   0  0
   42.9910   -5.5420    0.0000 C   0  0
   44.4200   -5.5420    0.0000 C   0  0
   43.7060   -5.1290    0.0000 C   0  0
   47.2780   -5.5420    0.0000 C   0  0
   46.5640   -5.1290    0.0000 C   0  0
   45.8490   -5.5420    0.0000 C   0  0
   45.1350   -5.1290    0.0000 C   0  0
   47.9930   -5.1290    0.0000 C   0  0
   48.7070   -5.5420    0.0000 C   0  0
   44.4200   -6.3670    0.0000 C   0  0
   45.1350   -6.7790    0.0000 C   0  0
   45.8490   -6.3670    0.0000 C   0  0
   46.5640   -6.7790    0.0000 C   0  0
   47.2780   -6.3670    0.0000 C   0  0
   47.9930   -6.7790    0.0000 C   0  0
   48.7070   -6.3670    0.0000 C   0  0
   43.7060   -6.7790    0.0000 C   0  0
   42.9910   -6.3670    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2 18  1  0
  4  9  1  0
  4 18  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 15 17  1  0
 16 17  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  1
 32 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 46  1  0
 44 45  2  0
 46 48  1  0
 47 48  1  0
 47 52  1  0
 49 50  1  0
 49 53  1  0
 50 51  1  0
 51 52  1  0
 53 54  1  0
 54 61  2  0
 55 56  1  0
 55 62  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(16:0/20:1(11Z))

> <Source_Id>
HMDB09927

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16590

> <Molecular_Formula>
C45H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.539114

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   38.3600   -5.5690    0.0000 O   0  0
   37.6450   -5.1570    0.0000 C   0  0
   37.6450   -4.3320    0.0000 O   0  0
   33.3580   -5.1570    0.0000 C   0  0
   34.0730   -5.5690    0.0000 C   0  0
   34.7880   -5.1570    0.0000 C   0  0
   35.5020   -5.5690    0.0000 C   0  0
   36.2160   -5.1570    0.0000 C   0  0
   36.9310   -5.5690    0.0000 C   0  0
   32.6440   -5.5690    0.0000 C   0  0
   31.9300   -5.1570    0.0000 C   0  0
   31.2150   -5.5690    0.0000 C   0  0
   30.5010   -5.1570    0.0000 C   0  0
   29.7860   -5.5690    0.0000 C   0  0
   29.0720   -5.1570    0.0000 C   0  0
   28.3570   -5.5690    0.0000 C   0  0
   27.6430   -5.1570    0.0000 C   0  0
   26.9280   -5.5690    0.0000 C   0  0
   38.3600   -8.8690    0.0000 C   0  0  1  0  0  0
   37.6450   -8.4570    0.0000 C   0  0
   36.9310   -8.8690    0.0000 C   0  0
   36.9310   -9.6940    0.0000 C   0  0
   37.6450  -10.1070    0.0000 C   0  0  2  0  0  0
   38.3600   -9.6940    0.0000 C   0  0
   39.0740   -8.4570    0.0000 O   0  0
   37.6450   -7.6320    0.0000 O   0  0
   37.6450  -10.9320    0.0000 O   0  0
   36.2160  -10.1070    0.0000 O   0  0
   36.2160   -8.4570    0.0000 O   0  0
   39.0740  -10.1070    0.0000 O   0  0
   39.7890   -6.3940    0.0000 C   0  0
   39.7890   -5.5690    0.0000 C   0  0  1  0  0  0
   39.0740   -5.1570    0.0000 C   0  0
   39.0740   -6.8070    0.0000 O   0  0
   39.0740   -7.6320    0.0000 P   0  0
   39.8990   -7.6320    0.0000 O   0  0
   38.2490   -7.6320    0.0000 O   0  0
   40.5030   -5.1570    0.0000 O   0  0
   36.9310  -11.3440    0.0000 P   0  0
   36.5180  -10.6300    0.0000 O   0  0
   37.3430  -12.0590    0.0000 O   0  0
   36.2160  -11.7570    0.0000 O   0  0
   41.9320   -5.1570    0.0000 C   0  0
   41.2180   -5.5690    0.0000 C   0  0
   41.2180   -6.3940    0.0000 O   0  0
   44.7900   -5.1570    0.0000 C   0  0
   44.0760   -5.5690    0.0000 C   0  0
   43.3610   -5.1570    0.0000 C   0  0
   42.6470   -5.5690    0.0000 C   0  0
   45.5040   -5.5690    0.0000 C   0  0
   46.2190   -5.1570    0.0000 C   0  0
   46.9340   -5.5690    0.0000 C   0  0
   47.6480   -5.1570    0.0000 C   0  0
   48.3620   -5.5690    0.0000 C   0  0
   47.6480   -6.8070    0.0000 C   0  0
   47.6480   -7.6320    0.0000 C   0  0
   43.3610   -7.6320    0.0000 C   0  0
   44.0760   -8.0440    0.0000 C   0  0
   44.7900   -7.6320    0.0000 C   0  0
   45.5040   -8.0440    0.0000 C   0  0
   46.2190   -7.6320    0.0000 C   0  0
   46.9340   -8.0440    0.0000 C   0  0
   48.3620   -6.3940    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2  9  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  1
 32 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 49  1  0
 44 45  2  0
 46 47  1  0
 46 50  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 63  2  0
 55 56  1  0
 55 63  1  0
 56 62  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
PIP(16:0/20:2(11Z,14Z))

> <Source_Id>
HMDB09928

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16591

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   22.6470   -5.3710    0.0000 O   0  0
   21.9320   -5.7840    0.0000 C   0  0
   21.9320   -6.6080    0.0000 O   0  0
   21.2180   -5.3710    0.0000 C   0  0
   20.5040   -5.7840    0.0000 C   0  0
   19.7890   -5.3710    0.0000 C   0  0
   19.0740   -5.7840    0.0000 C   0  0
   18.3600   -4.5460    0.0000 C   0  0
   17.6460   -4.1340    0.0000 C   0  0
   18.3600   -2.8960    0.0000 C   0  0
   18.3600   -2.0710    0.0000 C   0  0
   21.2180    0.4040    0.0000 C   0  0
   21.2180   -0.4210    0.0000 C   0  0
   20.5040   -0.8340    0.0000 C   0  0
   20.5040   -1.6580    0.0000 C   0  0
   19.7890   -2.0710    0.0000 C   0  0
   19.0740   -1.6580    0.0000 C   0  0
   17.6460   -3.3080    0.0000 C   0  0
   18.3600   -5.3710    0.0000 C   0  0
   22.6470    2.0540    0.0000 C   0  0
   21.9320    1.6420    0.0000 C   0  0
   21.9320    0.8160    0.0000 C   0  0
   21.9320   -9.0840    0.0000 C   0  0  1  0  0  0
   21.2180   -8.6710    0.0000 C   0  0
   20.5040   -9.0840    0.0000 C   0  0
   20.5040   -9.9080    0.0000 C   0  0
   21.2180  -10.3210    0.0000 C   0  0  2  0  0  0
   21.9320   -9.9080    0.0000 C   0  0
   22.6470   -8.6710    0.0000 O   0  0
   21.2180   -7.8460    0.0000 O   0  0
   21.2180  -11.1460    0.0000 O   0  0
   19.7890  -10.3210    0.0000 O   0  0
   19.7890   -8.6710    0.0000 O   0  0
   22.6470  -10.3210    0.0000 O   0  0
   23.3610   -6.6080    0.0000 C   0  0
   23.3610   -5.7840    0.0000 C   0  0  1  0  0  0
   24.0760   -5.3710    0.0000 C   0  0
   22.6470   -7.0210    0.0000 O   0  0
   24.7900   -5.7840    0.0000 O   0  0
   22.6470   -7.8460    0.0000 P   0  0
   23.4720   -7.8460    0.0000 O   0  0
   21.8220   -7.8460    0.0000 O   0  0
   20.5040  -11.5580    0.0000 P   0  0
   20.0910  -10.8440    0.0000 O   0  0
   20.9160  -12.2730    0.0000 O   0  0
   19.7890  -11.9710    0.0000 O   0  0
   25.5050   -5.3710    0.0000 C   0  0
   25.5050   -4.5460    0.0000 O   0  0
   26.2190   -5.7840    0.0000 C   0  0
   29.0770   -5.7840    0.0000 C   0  0
   28.3630   -5.3710    0.0000 C   0  0
   27.6480   -5.7840    0.0000 C   0  0
   26.9340   -5.3710    0.0000 C   0  0
   29.7920   -5.3710    0.0000 C   0  0
   30.5060   -5.7840    0.0000 C   0  0
   31.2200   -5.3710    0.0000 C   0  0
   31.9350   -5.7840    0.0000 C   0  0
   32.6500   -5.3710    0.0000 C   0  0
   33.3640   -5.7840    0.0000 C   0  0
   34.0780   -5.3710    0.0000 C   0  0
   34.7930   -5.7840    0.0000 C   0  0
   35.5070   -5.3710    0.0000 C   0  0
   36.2220   -5.7840    0.0000 C   0  0
  1  2  1  0
 36  1  1  6
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 19  2  0
  8  9  1  0
  8 19  1  0
  9 18  2  0
 10 11  1  0
 10 18  1  0
 11 17  2  0
 12 13  1  0
 12 22  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 40  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 37 39  1  0
 38 40  1  0
 39 47  1  0
 40 41  1  0
 40 42  2  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  2  0
 47 49  1  0
 49 53  1  0
 50 51  1  0
 50 54  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(16:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09929

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16592

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.4060   -0.4500    0.0000 C   0  0  1  0  0  0
   18.1200   -0.8630    0.0000 C   0  0
   18.8350   -0.4500    0.0000 C   0  0
   18.8350    0.3750    0.0000 C   0  0
   18.1200    0.7870    0.0000 C   0  0  2  0  0  0
   17.4060    0.3750    0.0000 C   0  0
   16.6910   -0.8630    0.0000 O   0  0
   18.1200   -1.6880    0.0000 O   0  0
   18.1200    1.6120    0.0000 O   0  0
   19.5490    0.7870    0.0000 O   0  0
   19.5490   -0.8630    0.0000 O   0  0
   16.6910    0.7870    0.0000 O   0  0
   15.9770   -2.9250    0.0000 C   0  0
   15.9770   -3.7500    0.0000 C   0  0  1  0  0  0
   15.2620   -4.1630    0.0000 C   0  0
   16.6910   -2.5130    0.0000 O   0  0
   14.5480   -3.7500    0.0000 O   0  0
   16.6910   -1.6880    0.0000 P   0  0
   15.8660   -1.6880    0.0000 O   0  0
   17.5160   -1.6880    0.0000 O   0  0
   16.6910   -4.1630    0.0000 O   0  0
   18.8350    2.0250    0.0000 P   0  0
   19.2470    1.3100    0.0000 O   0  0
   18.4220    2.7390    0.0000 O   0  0
   19.5490    2.4370    0.0000 O   0  0
   18.1200   -4.1630    0.0000 C   0  0
   17.4060   -3.7500    0.0000 C   0  0
   17.4060   -2.9250    0.0000 O   0  0
   20.2640   -3.7500    0.0000 C   0  0
   19.5490   -4.1630    0.0000 C   0  0
   18.8350   -3.7500    0.0000 C   0  0
   20.9780   -4.1630    0.0000 C   0  0
   21.6930   -3.7500    0.0000 C   0  0
   22.4070   -4.1630    0.0000 C   0  0
   23.1220   -2.9250    0.0000 C   0  0
   23.8360   -2.5130    0.0000 C   0  0
   24.5510   -3.7500    0.0000 C   0  0
   25.2650   -4.1630    0.0000 C   0  0
   23.1220   -7.8750    0.0000 C   0  0
   23.8360   -7.4630    0.0000 C   0  0
   23.8360   -6.6380    0.0000 C   0  0
   24.5510   -6.2250    0.0000 C   0  0
   24.5510   -5.4000    0.0000 C   0  0
   25.2650   -4.9880    0.0000 C   0  0
   24.5510   -2.9250    0.0000 C   0  0
   23.1220   -3.7500    0.0000 C   0  0
   13.8340   -4.1630    0.0000 C   0  0
   13.8340   -4.9880    0.0000 O   0  0
    9.5470   -4.1630    0.0000 C   0  0
   10.2610   -3.7500    0.0000 C   0  0
   10.9760   -4.1630    0.0000 C   0  0
   11.6900   -3.7500    0.0000 C   0  0
   12.4040   -4.1630    0.0000 C   0  0
   13.1190   -3.7500    0.0000 C   0  0
    8.8320   -3.7500    0.0000 C   0  0
    8.1180   -4.1630    0.0000 C   0  0
    7.4030   -3.7500    0.0000 C   0  0
    6.6890   -4.1630    0.0000 C   0  0
    5.9740   -3.7500    0.0000 C   0  0
    5.2600   -4.1630    0.0000 C   0  0
    4.5450   -3.7500    0.0000 C   0  0
    3.8310   -4.1630    0.0000 C   0  0
    3.1160   -3.7500    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 27  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 31  1  0
 27 28  2  0
 29 30  1  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 46  2  0
 35 36  1  0
 35 46  1  0
 36 45  2  0
 37 38  1  0
 37 45  1  0
 38 44  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 47 48  2  0
 47 54  1  0
 49 50  1  0
 49 55  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(16:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09930

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16593

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.2150   -5.8790    0.0000 O   0  0
   13.5000   -6.2910    0.0000 C   0  0
   12.7860   -5.8790    0.0000 C   0  0  2  0  0  0
   12.7860   -5.0540    0.0000 C   0  0
   13.5000   -4.6410    0.0000 O   0  0
   12.0710   -6.2910    0.0000 O   0  0
   14.9290   -6.2910    0.0000 C   0  0
   14.9290   -7.1160    0.0000 O   0  0
   11.3570   -5.8790    0.0000 C   0  0
   11.3570   -5.0540    0.0000 O   0  0
   15.6440   -5.8790    0.0000 C   0  0
   14.2150   -2.5790    0.0000 C   0  0  1  0  0  0
   14.9290   -2.9910    0.0000 C   0  0
   15.6440   -2.5790    0.0000 C   0  0
   15.6440   -1.7540    0.0000 C   0  0
   14.9290   -1.3410    0.0000 C   0  0  2  0  0  0
   14.2150   -1.7540    0.0000 C   0  0
   13.5000   -2.9910    0.0000 O   0  0
   14.9290   -3.8160    0.0000 O   0  0
   14.9290   -0.5160    0.0000 O   0  0
   16.3580   -1.3410    0.0000 O   0  0
   16.3580   -2.9910    0.0000 O   0  0
   13.5000   -1.3410    0.0000 O   0  0
   13.5000   -3.8160    0.0000 P   0  0
   12.6750   -3.8160    0.0000 O   0  0
   14.3250   -3.8160    0.0000 O   0  0
   15.6440   -0.1040    0.0000 P   0  0
   16.0560   -0.8180    0.0000 O   0  0
   15.2310    0.6100    0.0000 O   0  0
   16.3580    0.3090    0.0000 O   0  0
   24.9320   -6.2910    0.0000 C   0  0
   19.2160   -6.2910    0.0000 C   0  0
   18.5020   -5.8790    0.0000 C   0  0
   17.7870   -6.2910    0.0000 C   0  0
   17.0730   -5.8790    0.0000 C   0  0
   16.3580   -6.2910    0.0000 C   0  0
   19.9310   -5.8790    0.0000 C   0  0
   20.6450   -6.2910    0.0000 C   0  0
   21.3600   -5.8790    0.0000 C   0  0
   22.0740   -6.2910    0.0000 C   0  0
   22.7880   -5.8790    0.0000 C   0  0
   23.5030   -6.2910    0.0000 C   0  0
   24.2170   -5.8790    0.0000 C   0  0
   25.6460   -5.8790    0.0000 C   0  0
   10.6420   -6.2910    0.0000 C   0  0
    9.9280   -5.8790    0.0000 C   0  0
    8.4990   -7.5290    0.0000 C   0  0
    9.2140   -7.1160    0.0000 C   0  0
    9.9280   -7.5290    0.0000 C   0  0
    9.9280   -8.3540    0.0000 C   0  0
   10.6420   -8.7660    0.0000 C   0  0
    8.4990  -10.0040    0.0000 C   0  0
    7.7850   -8.7660    0.0000 C   0  0
    7.0700   -8.3540    0.0000 C   0  0
    7.7850   -7.1160    0.0000 C   0  0
    7.7850   -6.2910    0.0000 C   0  0
    9.2140   -6.2910    0.0000 C   0  0
    8.4990   -5.8790    0.0000 C   0  0
    7.0700   -7.5290    0.0000 C   0  0
    7.7850   -9.5910    0.0000 C   0  0
    9.2140   -9.5910    0.0000 C   0  0
   10.6420   -9.5910    0.0000 C   0  0
    9.9280  -10.0040    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  5 24  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 45  1  0
 11 36  1  0
 12 13  1  0
 12 17  1  0
 12 18  1  6
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 16 20  1  6
 17 23  1  0
 18 24  1  0
 20 27  1  0
 24 25  1  0
 24 26  2  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 43  1  0
 31 44  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 45 46  1  0
 46 57  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 62  1  0
 52 60  2  0
 52 61  1  0
 53 54  1  0
 53 60  1  0
 54 59  2  0
 55 56  1  0
 55 59  1  0
 56 58  2  0
 57 58  1  0
 61 63  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP(16:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09931

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16594

> <Molecular_Formula>
C45H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.492164

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.0680   -6.4190    0.0000 C   0  0
   12.4950   -6.0070    0.0000 O   0  0
   13.2100   -6.4190    0.0000 C   0  0
   13.9240   -6.0070    0.0000 C   0  0  2  0  0  0
   13.9240   -5.1820    0.0000 C   0  0
   14.6390   -4.7690    0.0000 O   0  0
   14.6390   -6.4190    0.0000 O   0  0
   11.7810   -6.4190    0.0000 C   0  0
   11.7810   -7.2440    0.0000 O   0  0
   15.3530   -6.0070    0.0000 C   0  0
   15.3530   -5.1820    0.0000 O   0  0
   11.0660   -6.0070    0.0000 C   0  0
   15.3530   -2.7070    0.0000 C   0  0  1  0  0  0
   16.0680   -3.1190    0.0000 C   0  0
   16.7820   -2.7070    0.0000 C   0  0
   16.7820   -1.8820    0.0000 C   0  0
   16.0680   -1.4690    0.0000 C   0  0  2  0  0  0
   15.3530   -1.8820    0.0000 C   0  0
   14.6390   -3.1190    0.0000 O   0  0
   16.0680   -3.9440    0.0000 O   0  0
   16.0680   -0.6440    0.0000 O   0  0
   17.4970   -1.4690    0.0000 O   0  0
   17.4970   -3.1190    0.0000 O   0  0
   14.6390   -1.4690    0.0000 O   0  0
   14.6390   -3.9440    0.0000 P   0  0
   13.8140   -3.9440    0.0000 O   0  0
   15.4640   -3.9440    0.0000 O   0  0
   16.7820   -0.2320    0.0000 P   0  0
   17.1950   -0.9460    0.0000 O   0  0
   16.3700    0.4830    0.0000 O   0  0
   17.4970    0.1810    0.0000 O   0  0
    1.7780   -6.4190    0.0000 C   0  0
    7.4940   -6.4190    0.0000 C   0  0
    8.2090   -6.0070    0.0000 C   0  0
    8.9230   -6.4190    0.0000 C   0  0
    9.6380   -6.0070    0.0000 C   0  0
   10.3520   -6.4190    0.0000 C   0  0
    6.7800   -6.0070    0.0000 C   0  0
    6.0650   -6.4190    0.0000 C   0  0
    5.3510   -6.0070    0.0000 C   0  0
    4.6360   -6.4190    0.0000 C   0  0
    3.9220   -6.0070    0.0000 C   0  0
    3.2070   -6.4190    0.0000 C   0  0
    2.4930   -6.0070    0.0000 C   0  0
    1.0640   -6.0070    0.0000 C   0  0
   16.7820   -6.0070    0.0000 C   0  0
   17.4970   -6.4190    0.0000 C   0  0
   18.2110   -6.0070    0.0000 C   0  0
   18.9260   -6.4190    0.0000 C   0  0
   19.6400   -6.0070    0.0000 C   0  0
   19.6400   -8.4820    0.0000 C   0  0
   18.2110   -8.4820    0.0000 C   0  0
   17.4970   -8.8940    0.0000 C   0  0
   16.7820   -7.6570    0.0000 C   0  0
   16.0680   -7.2440    0.0000 C   0  0
   16.0680   -8.8940    0.0000 C   0  0
   15.3530   -8.4820    0.0000 C   0  0
   15.3530   -7.6570    0.0000 C   0  0
   16.7820   -8.4820    0.0000 C   0  0
   18.9260   -8.8940    0.0000 C   0  0
   19.6400   -7.6570    0.0000 C   0  0
   20.3550   -6.4190    0.0000 C   0  0
   20.3550   -7.2440    0.0000 C   0  0
  1 10  1  0
  1 46  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  6
  5  6  1  0
  6 25  1  0
  7 10  1  0
  8  9  2  0
  8 12  1  0
 10 11  2  0
 12 37  1  0
 13 14  1  0
 13 18  1  0
 13 19  1  6
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 23  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 21  1  6
 18 24  1  0
 19 25  1  0
 21 28  1  0
 25 26  1  0
 25 27  2  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 32 44  1  0
 32 45  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 62  1  0
 51 60  2  0
 51 61  1  0
 52 53  1  0
 52 60  1  0
 53 59  2  0
 54 55  1  0
 54 59  1  0
 55 58  2  0
 56 57  1  0
 57 58  1  0
 61 63  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP(16:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09932

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16595

> <Molecular_Formula>
C45H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.492164

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   40.4850  -14.1450    0.0000 C   0  0  1  0  0  0
   39.7700  -13.7330    0.0000 C   0  0
   39.0560  -14.1450    0.0000 C   0  0
   39.0560  -14.9700    0.0000 C   0  0
   39.7700  -15.3830    0.0000 C   0  0  2  0  0  0
   40.4850  -14.9700    0.0000 C   0  0
   41.1990  -13.7330    0.0000 O   0  0
   39.7700  -12.9080    0.0000 O   0  0
   39.7700  -16.2080    0.0000 O   0  0
   38.3410  -15.3830    0.0000 O   0  0
   38.3410  -13.7330    0.0000 O   0  0
   41.1990  -15.3830    0.0000 O   0  0
   41.9140  -11.6700    0.0000 C   0  0
   41.9140  -10.8450    0.0000 C   0  0  1  0  0  0
   41.1990  -10.4330    0.0000 C   0  0
   41.1990  -12.0830    0.0000 O   0  0
   41.1990  -12.9080    0.0000 P   0  0
   42.0240  -12.9080    0.0000 O   0  0
   40.3740  -12.9080    0.0000 O   0  0
   39.0560  -16.6200    0.0000 P   0  0
   38.6430  -15.9060    0.0000 O   0  0
   39.4680  -17.3350    0.0000 O   0  0
   38.3410  -17.0330    0.0000 O   0  0
   40.4850  -10.8450    0.0000 O   0  0
   39.7700  -10.4330    0.0000 C   0  0
   39.7700   -9.6080    0.0000 O   0  0
   42.6280  -10.4330    0.0000 O   0  0
   43.3430  -10.8450    0.0000 C   0  0
   43.3430  -11.6700    0.0000 O   0  0
   46.9150  -10.4330    0.0000 C   0  0
   46.2010  -10.8450    0.0000 C   0  0
   45.4860  -10.4330    0.0000 C   0  0
   44.7720  -10.8450    0.0000 C   0  0
   44.0570  -10.4330    0.0000 C   0  0
   47.6300  -10.8450    0.0000 C   0  0
   29.0530  -10.8450    0.0000 C   0  0
   29.7680  -10.4330    0.0000 C   0  0
   30.4820  -10.8450    0.0000 C   0  0
   31.1970  -10.4330    0.0000 C   0  0
   31.9110  -10.8450    0.0000 C   0  0
   32.6260  -10.4330    0.0000 C   0  0
   33.3400  -10.8450    0.0000 C   0  0
   34.0550  -10.4330    0.0000 C   0  0
   34.7690  -10.8450    0.0000 C   0  0
   35.4840  -10.4330    0.0000 C   0  0
   36.1980  -10.8450    0.0000 C   0  0
   36.9120  -10.4330    0.0000 C   0  0
   37.6270  -10.8450    0.0000 C   0  0
   38.3410  -10.4330    0.0000 C   0  0
   39.0560  -10.8450    0.0000 C   0  0
   48.3440  -10.4330    0.0000 C   0  0
   49.0580  -10.8450    0.0000 C   0  0
   49.7730  -10.4330    0.0000 C   0  0
   50.4870  -10.8450    0.0000 C   0  0
   51.2020  -10.4330    0.0000 C   0  0
   51.9160  -10.8450    0.0000 C   0  0
   51.9160  -11.6700    0.0000 C   0  0
   51.2020  -12.0830    0.0000 C   0  0
   51.2020  -12.9080    0.0000 C   0  0
   49.7730  -12.9080    0.0000 C   0  0
   50.4870  -13.3200    0.0000 C   0  0
   49.0580  -13.3200    0.0000 C   0  0
   48.3440  -12.9080    0.0000 C   0  0
   47.6300  -13.3200    0.0000 C   0  0
   46.9150  -12.9080    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 27  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 50  1  0
 27 28  1  0
 28 29  2  0
 28 34  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 51  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 61  2  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(16:0/22:2(13Z,16Z))

> <Source_Id>
HMDB09933

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16596

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.0600   -4.3840    0.0000 O   0  0
   15.3450   -4.7970    0.0000 C   0  0
   14.6310   -4.3840    0.0000 C   0  0  2  0  0  0
   14.6310   -3.5590    0.0000 C   0  0
   15.3450   -3.1470    0.0000 O   0  0
   13.9160   -4.7970    0.0000 O   0  0
   16.7740   -4.7970    0.0000 C   0  0
   16.7740   -5.6220    0.0000 O   0  0
   13.2020   -4.3840    0.0000 C   0  0
   13.2020   -3.5590    0.0000 O   0  0
   16.0600   -1.0840    0.0000 C   0  0  1  0  0  0
   16.7740   -1.4970    0.0000 C   0  0
   17.4890   -1.0840    0.0000 C   0  0
   17.4890   -0.2590    0.0000 C   0  0
   16.7740    0.1530    0.0000 C   0  0  2  0  0  0
   16.0600   -0.2590    0.0000 C   0  0
   15.3450   -1.4970    0.0000 O   0  0
   16.7740   -2.3220    0.0000 O   0  0
   16.7740    0.9780    0.0000 O   0  0
   18.2030    0.1530    0.0000 O   0  0
   18.2030   -1.4970    0.0000 O   0  0
   15.3450    0.1530    0.0000 O   0  0
   15.3450   -2.3220    0.0000 P   0  0
   14.5200   -2.3220    0.0000 O   0  0
   16.1700   -2.3220    0.0000 O   0  0
   17.4890    1.3910    0.0000 P   0  0
   17.9010    0.6760    0.0000 O   0  0
   17.0760    2.1050    0.0000 O   0  0
   18.2030    1.8030    0.0000 O   0  0
   12.4880   -4.7970    0.0000 C   0  0
   27.4910   -4.3840    0.0000 C   0  0
   26.0620   -4.3840    0.0000 C   0  0
   20.3470   -4.3840    0.0000 C   0  0
   19.6320   -4.7970    0.0000 C   0  0
   18.9180   -4.3840    0.0000 C   0  0
   18.2030   -4.7970    0.0000 C   0  0
   21.0610   -4.7970    0.0000 C   0  0
   21.7760   -4.3840    0.0000 C   0  0
   22.4900   -4.7970    0.0000 C   0  0
   23.2040   -4.3840    0.0000 C   0  0
   23.9190   -4.7970    0.0000 C   0  0
   24.6340   -4.3840    0.0000 C   0  0
   25.3480   -4.7970    0.0000 C   0  0
   26.7770   -4.7970    0.0000 C   0  0
   17.4890   -4.3840    0.0000 C   0  0
   11.7730   -4.3840    0.0000 C   0  0
    8.9150   -6.0340    0.0000 C   0  0
    9.6300   -5.6220    0.0000 C   0  0
   10.3440   -6.0340    0.0000 C   0  0
   10.3440   -6.8590    0.0000 C   0  0
   11.0580   -7.2720    0.0000 C   0  0
    8.9150   -8.5090    0.0000 C   0  0
    8.2010   -7.2720    0.0000 C   0  0
    7.4860   -6.8590    0.0000 C   0  0
    8.2010   -5.6220    0.0000 C   0  0
    8.2010   -4.7970    0.0000 C   0  0
    9.6300   -4.7970    0.0000 C   0  0
    8.9150   -4.3840    0.0000 C   0  0
    7.4860   -6.0340    0.0000 C   0  0
    8.2010   -8.0970    0.0000 C   0  0
    9.6300   -8.0970    0.0000 C   0  0
   11.0580   -8.0970    0.0000 C   0  0
   10.3440   -8.5090    0.0000 C   0  0
   10.3440   -4.3840    0.0000 C   0  0
   11.0580   -4.7970    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 23  1  0
  6  9  1  0
  7  8  2  0
  7 45  1  0
  9 10  2  0
  9 30  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 23  1  0
 19 26  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 46  1  0
 31 44  1  0
 32 43  1  0
 32 44  1  0
 33 34  1  0
 33 37  1  0
 34 35  1  0
 35 36  1  0
 36 45  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 46 65  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 62  1  0
 52 60  2  0
 52 61  1  0
 53 54  1  0
 53 60  1  0
 54 59  2  0
 55 56  1  0
 55 59  1  0
 56 58  2  0
 57 58  1  0
 57 64  1  0
 61 63  1  0
 62 63  2  0
 64 65  1  0
M  END
> <Synonyms>
PIP(16:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09936

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16597

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   20.9820   -4.9940    0.0000 O   0  0
   18.1240   -8.2940    0.0000 C   0  0  1  0  0  0
   17.4100   -7.8810    0.0000 C   0  0
   16.6950   -8.2940    0.0000 C   0  0
   16.6950   -9.1190    0.0000 C   0  0
   17.4100   -9.5310    0.0000 C   0  0  2  0  0  0
   18.1240   -9.1190    0.0000 C   0  0
   18.8380   -7.8810    0.0000 O   0  0
   17.4100   -7.0560    0.0000 O   0  0
   17.4100  -10.3560    0.0000 O   0  0
   15.9810   -9.5310    0.0000 O   0  0
   15.9810   -7.8810    0.0000 O   0  0
   18.8380   -9.5310    0.0000 O   0  0
   19.5530   -5.8190    0.0000 C   0  0
   19.5530   -4.9940    0.0000 C   0  0  1  0  0  0
   20.2670   -4.5810    0.0000 C   0  0
   18.8380   -6.2310    0.0000 O   0  0
   18.8380   -7.0560    0.0000 P   0  0
   19.6640   -7.0560    0.0000 O   0  0
   18.0140   -7.0560    0.0000 O   0  0
   18.8380   -4.5810    0.0000 O   0  0
   16.6950  -10.7690    0.0000 P   0  0
   16.2830  -10.0540    0.0000 O   0  0
   17.1080  -11.4830    0.0000 O   0  0
   15.9810  -11.1810    0.0000 O   0  0
   32.4140   -4.9940    0.0000 C   0  0
   31.6990   -4.5810    0.0000 C   0  0
   30.9840   -4.9940    0.0000 C   0  0
   30.2700   -4.5810    0.0000 C   0  0
   29.5560   -4.9940    0.0000 C   0  0
   28.8410   -4.5810    0.0000 C   0  0
   28.1270   -4.9940    0.0000 C   0  0
   27.4120   -4.5810    0.0000 C   0  0
   26.6980   -4.9940    0.0000 C   0  0
   25.9830   -4.5810    0.0000 C   0  0
   25.2690   -4.9940    0.0000 C   0  0
   24.5540   -4.5810    0.0000 C   0  0
   23.8400   -4.9940    0.0000 C   0  0
   23.1250   -4.5810    0.0000 C   0  0
   22.4110   -4.9940    0.0000 C   0  0
   21.6960   -4.5810    0.0000 C   0  0
   21.6960   -3.7560    0.0000 O   0  0
   10.2650   -7.0560    0.0000 C   0  0
   10.2650   -6.2310    0.0000 C   0  0
   10.9790   -5.8190    0.0000 C   0  0
   11.6940   -6.2310    0.0000 C   0  0
   12.4080   -5.8190    0.0000 C   0  0
   13.1230   -6.2310    0.0000 C   0  0
   13.8370   -5.8190    0.0000 C   0  0
   13.8370   -4.9940    0.0000 C   0  0
   13.1230   -4.5810    0.0000 C   0  0
   13.1230   -3.7560    0.0000 C   0  0
   13.8370   -3.3440    0.0000 C   0  0
   13.8370   -2.5190    0.0000 C   0  0
   14.5520   -2.1060    0.0000 C   0  0
   15.2660   -2.5190    0.0000 C   0  0
   15.9810   -2.1060    0.0000 C   0  0
   16.6950   -2.5190    0.0000 C   0  0
   16.6950   -3.3440    0.0000 C   0  0
   15.9810   -3.7560    0.0000 C   0  0
   15.9810   -4.5810    0.0000 C   0  0
   16.6950   -4.9940    0.0000 C   0  0
   17.4100   -4.5810    0.0000 C   0  0
   18.1240   -4.9940    0.0000 C   0  0
   18.1240   -5.8190    0.0000 O   0  0
  1 16  1  0
  1 41  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  6
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB09937

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16598

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.2840   -3.7870    0.0000 O   0  0
   16.2840   -0.4870    0.0000 C   0  0  1  0  0  0
   16.9980   -0.9000    0.0000 C   0  0
   17.7130   -0.4870    0.0000 C   0  0
   17.7130    0.3380    0.0000 C   0  0
   16.9980    0.7500    0.0000 C   0  0  2  0  0  0
   16.2840    0.3380    0.0000 C   0  0
   15.5690   -0.9000    0.0000 O   0  0
   16.9980   -1.7250    0.0000 O   0  0
   16.9980    1.5750    0.0000 O   0  0
   18.4270    0.7500    0.0000 O   0  0
   18.4270   -0.9000    0.0000 O   0  0
   15.5690    0.7500    0.0000 O   0  0
   14.8550   -2.9620    0.0000 C   0  0
   14.8550   -3.7870    0.0000 C   0  0  1  0  0  0
   15.5690   -4.2000    0.0000 C   0  0
   15.5690   -2.5500    0.0000 O   0  0
   15.5690   -1.7250    0.0000 P   0  0
   14.7440   -1.7250    0.0000 O   0  0
   16.3940   -1.7250    0.0000 O   0  0
   14.1400   -4.2000    0.0000 O   0  0
   17.7130    1.9880    0.0000 P   0  0
   18.1250    1.2730    0.0000 O   0  0
   17.3000    2.7020    0.0000 O   0  0
   18.4270    2.4000    0.0000 O   0  0
   27.7150   -3.7870    0.0000 C   0  0
   27.0010   -4.2000    0.0000 C   0  0
   26.2860   -3.7870    0.0000 C   0  0
   25.5720   -4.2000    0.0000 C   0  0
   24.8570   -3.7870    0.0000 C   0  0
   24.1430   -4.2000    0.0000 C   0  0
   23.4280   -3.7870    0.0000 C   0  0
   22.7140   -4.2000    0.0000 C   0  0
   22.0000   -3.7870    0.0000 C   0  0
   21.2850   -4.2000    0.0000 C   0  0
   20.5710   -3.7870    0.0000 C   0  0
   19.8560   -4.2000    0.0000 C   0  0
   19.1420   -3.7870    0.0000 C   0  0
   18.4270   -4.2000    0.0000 C   0  0
   17.7130   -3.7870    0.0000 C   0  0
   16.9980   -4.2000    0.0000 C   0  0
   16.9980   -5.0250    0.0000 O   0  0
   10.5680   -5.4370    0.0000 C   0  0
   11.2820   -5.0250    0.0000 C   0  0
   11.9970   -5.4370    0.0000 C   0  0
   11.9970   -6.2620    0.0000 C   0  0
   11.2820   -6.6750    0.0000 C   0  0
   11.2820   -7.5000    0.0000 C   0  0
   10.5680   -7.9120    0.0000 C   0  0
    9.8540   -7.5000    0.0000 C   0  0
    9.1390   -7.9120    0.0000 C   0  0
    8.4250   -7.5000    0.0000 C   0  0
    8.4250   -6.6750    0.0000 C   0  0
    7.7100   -6.2620    0.0000 C   0  0
    7.7100   -5.4370    0.0000 C   0  0
    8.4250   -5.0250    0.0000 C   0  0
    8.4250   -4.2000    0.0000 C   0  0
    9.1390   -3.7870    0.0000 C   0  0
    9.8540   -4.2000    0.0000 C   0  0
   10.5680   -3.7870    0.0000 C   0  0
   11.2820   -4.2000    0.0000 C   0  0
   11.9970   -3.7870    0.0000 C   0  0
   12.7110   -4.2000    0.0000 C   0  0
   13.4260   -3.7870    0.0000 C   0  0
   13.4260   -2.9620    0.0000 O   0  0
  1 16  1  0
  1 41  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB09938

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16599

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   26.8800   -4.6730    0.0000 O   0  0
   26.1660   -4.2610    0.0000 C   0  0
   26.1660   -3.4360    0.0000 O   0  0
   25.4510   -4.6730    0.0000 C   0  0
   21.8790   -4.2610    0.0000 C   0  0
   22.5930   -4.6730    0.0000 C   0  0
   23.3080   -4.2610    0.0000 C   0  0
   24.0220   -4.6730    0.0000 C   0  0
   24.7370   -4.2610    0.0000 C   0  0
   21.1640   -4.6730    0.0000 C   0  0
   20.4500   -4.2610    0.0000 C   0  0
   22.5930    0.2770    0.0000 C   0  0
   22.5930   -0.5480    0.0000 C   0  0
   21.8790   -0.9610    0.0000 C   0  0
   21.8790   -1.7860    0.0000 C   0  0
   21.1640   -2.1980    0.0000 C   0  0
   21.1640   -3.0230    0.0000 C   0  0
   20.4500   -3.4360    0.0000 C   0  0
   26.8800   -7.9730    0.0000 C   0  0  1  0  0  0
   26.1660   -7.5610    0.0000 C   0  0
   25.4510   -7.9730    0.0000 C   0  0
   25.4510   -8.7980    0.0000 C   0  0
   26.1660   -9.2110    0.0000 C   0  0  2  0  0  0
   26.8800   -8.7980    0.0000 C   0  0
   27.5940   -7.5610    0.0000 O   0  0
   26.1660   -6.7360    0.0000 O   0  0
   26.1660  -10.0360    0.0000 O   0  0
   24.7370   -9.2110    0.0000 O   0  0
   24.7370   -7.5610    0.0000 O   0  0
   27.5940   -9.2110    0.0000 O   0  0
   28.3090   -5.4980    0.0000 C   0  0
   28.3090   -4.6730    0.0000 C   0  0  1  0  0  0
   27.5940   -4.2610    0.0000 C   0  0
   27.5940   -5.9110    0.0000 O   0  0
   27.5940   -6.7360    0.0000 P   0  0
   28.4200   -6.7360    0.0000 O   0  0
   26.7700   -6.7360    0.0000 O   0  0
   29.0240   -4.2610    0.0000 O   0  0
   25.4510  -10.4480    0.0000 P   0  0
   25.0390   -9.7340    0.0000 O   0  0
   25.8640  -11.1630    0.0000 O   0  0
   24.7370  -10.8610    0.0000 O   0  0
   34.0250   -0.5480    0.0000 C   0  0
   34.7390   -0.9610    0.0000 C   0  0
   34.7390   -1.7860    0.0000 C   0  0
   35.4540   -2.1980    0.0000 C   0  0
   35.4540   -3.0230    0.0000 C   0  0
   36.1680   -3.4360    0.0000 C   0  0
   36.1680   -4.2610    0.0000 C   0  0
   35.4540   -4.6730    0.0000 C   0  0
   34.7390   -4.2610    0.0000 C   0  0
   34.0250   -4.6730    0.0000 C   0  0
   33.3100   -4.2610    0.0000 C   0  0
   32.5960   -4.6730    0.0000 C   0  0
   31.8810   -4.2610    0.0000 C   0  0
   31.1670   -4.6730    0.0000 C   0  0
   30.4520   -4.2610    0.0000 C   0  0
   29.7380   -4.6730    0.0000 C   0  0
   29.7380   -5.4980    0.0000 O   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2  4  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 18  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 32 38  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 58  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
PIP(16:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB09939

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16600

> <Molecular_Formula>
C41H76O16P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.460864

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   14.3000   -4.6600    0.0000 O   0  0
   13.5860   -5.0720    0.0000 C   0  0
   13.5860   -5.8980    0.0000 O   0  0
   12.8710   -4.6600    0.0000 C   0  0
    9.2990   -5.0720    0.0000 C   0  0
   10.0140   -4.6600    0.0000 C   0  0
   10.7280   -5.0720    0.0000 C   0  0
   11.4420   -4.6600    0.0000 C   0  0
   12.1570   -5.0720    0.0000 C   0  0
    8.5840   -4.6600    0.0000 C   0  0
    7.8700   -5.0720    0.0000 C   0  0
    5.0120   -0.9480    0.0000 C   0  0
    5.7270   -1.3600    0.0000 C   0  0
    5.7270   -2.1850    0.0000 C   0  0
    6.4410   -2.5980    0.0000 C   0  0
    6.4410   -3.4220    0.0000 C   0  0
    7.1560   -3.8350    0.0000 C   0  0
    7.1560   -4.6600    0.0000 C   0  0
   17.1580   -1.3600    0.0000 C   0  0  1  0  0  0
   17.8730   -1.7720    0.0000 C   0  0
   18.5870   -1.3600    0.0000 C   0  0
   18.5870   -0.5350    0.0000 C   0  0
   17.8730   -0.1220    0.0000 C   0  0  2  0  0  0
   17.1580   -0.5350    0.0000 C   0  0
   16.4440   -1.7720    0.0000 O   0  0
   17.8730   -2.5980    0.0000 O   0  0
   17.8730    0.7020    0.0000 O   0  0
   19.3020   -0.1220    0.0000 O   0  0
   19.3020   -1.7720    0.0000 O   0  0
   16.4440   -0.1220    0.0000 O   0  0
   15.7290   -3.8350    0.0000 C   0  0
   15.7290   -4.6600    0.0000 C   0  0  1  0  0  0
   15.0150   -5.0720    0.0000 C   0  0
   16.4440   -3.4220    0.0000 O   0  0
   16.4440   -2.5980    0.0000 P   0  0
   15.6190   -2.5980    0.0000 O   0  0
   17.2690   -2.5980    0.0000 O   0  0
   16.4440   -5.0720    0.0000 O   0  0
   18.5870    1.1150    0.0000 P   0  0
   19.0000    0.4000    0.0000 O   0  0
   18.1750    1.8290    0.0000 O   0  0
   19.3020    1.5280    0.0000 O   0  0
   17.8730   -5.0720    0.0000 C   0  0
   17.1580   -4.6600    0.0000 C   0  0
   17.1580   -3.8350    0.0000 O   0  0
   22.1600   -5.0720    0.0000 C   0  0
   21.4450   -4.6600    0.0000 C   0  0
   20.7310   -5.0720    0.0000 C   0  0
   20.0160   -4.6600    0.0000 C   0  0
   19.3020   -5.0720    0.0000 C   0  0
   18.5870   -4.6600    0.0000 C   0  0
   22.8740   -4.6600    0.0000 C   0  0
   23.5880   -5.0720    0.0000 C   0  0
   24.3030   -4.6600    0.0000 C   0  0
   25.0170   -5.0720    0.0000 C   0  0
   25.7320   -4.6600    0.0000 C   0  0
   26.4460   -5.0720    0.0000 C   0  0
   27.1610   -4.6600    0.0000 C   0  0
   27.8750   -5.0720    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2  4  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 18  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 32 38  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 51  1  0
 44 45  2  0
 46 47  1  0
 46 52  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
PIP(16:1(9Z)/18:0)

> <Source_Id>
HMDB09940

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16601

> <Molecular_Formula>
C41H78O16P2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.476514

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.0150   -5.4090    0.0000 O   0  0
   26.3000   -4.9960    0.0000 C   0  0
   26.3000   -4.1710    0.0000 O   0  0
   25.5860   -5.4090    0.0000 C   0  0
   22.0130   -4.9960    0.0000 C   0  0
   22.7280   -5.4090    0.0000 C   0  0
   23.4420   -4.9960    0.0000 C   0  0
   24.1570   -5.4090    0.0000 C   0  0
   24.8710   -4.9960    0.0000 C   0  0
   21.2990   -5.4090    0.0000 C   0  0
   20.5840   -4.9960    0.0000 C   0  0
   22.7280   -0.4590    0.0000 C   0  0
   22.7280   -1.2840    0.0000 C   0  0
   22.0130   -1.6960    0.0000 C   0  0
   22.0130   -2.5210    0.0000 C   0  0
   21.2990   -2.9340    0.0000 C   0  0
   21.2990   -3.7590    0.0000 C   0  0
   20.5840   -4.1710    0.0000 C   0  0
   27.0150   -8.7090    0.0000 C   0  0  1  0  0  0
   26.3000   -8.2960    0.0000 C   0  0
   25.5860   -8.7090    0.0000 C   0  0
   25.5860   -9.5340    0.0000 C   0  0
   26.3000   -9.9460    0.0000 C   0  0  2  0  0  0
   27.0150   -9.5340    0.0000 C   0  0
   27.7290   -8.2960    0.0000 O   0  0
   26.3000   -7.4710    0.0000 O   0  0
   26.3000  -10.7710    0.0000 O   0  0
   24.8710   -9.9460    0.0000 O   0  0
   24.8710   -8.2960    0.0000 O   0  0
   27.7290   -9.9460    0.0000 O   0  0
   28.4440   -6.2340    0.0000 C   0  0
   28.4440   -5.4090    0.0000 C   0  0  1  0  0  0
   27.7290   -4.9960    0.0000 C   0  0
   27.7290   -6.6460    0.0000 O   0  0
   27.7290   -7.4710    0.0000 P   0  0
   28.5540   -7.4710    0.0000 O   0  0
   26.9040   -7.4710    0.0000 O   0  0
   29.1580   -4.9960    0.0000 O   0  0
   25.5860  -11.1840    0.0000 P   0  0
   25.1730  -10.4690    0.0000 O   0  0
   25.9980  -11.8980    0.0000 O   0  0
   24.8710  -11.5960    0.0000 O   0  0
   30.5870   -4.9960    0.0000 C   0  0
   29.8730   -5.4090    0.0000 C   0  0
   29.8730   -6.2340    0.0000 O   0  0
   34.1590   -5.4090    0.0000 C   0  0
   33.4450   -4.9960    0.0000 C   0  0
   32.7300   -5.4090    0.0000 C   0  0
   32.0160   -4.9960    0.0000 C   0  0
   31.3020   -5.4090    0.0000 C   0  0
   34.8740   -4.9960    0.0000 C   0  0
   35.5880   -5.4090    0.0000 C   0  0
   36.3030   -4.9960    0.0000 C   0  0
   37.0170   -5.4090    0.0000 C   0  0
   34.8740   -9.9460    0.0000 C   0  0
   34.8740   -9.1210    0.0000 C   0  0
   35.5880   -8.7090    0.0000 C   0  0
   35.5880   -7.8840    0.0000 C   0  0
   36.3030   -7.4710    0.0000 C   0  0
   36.3030   -6.6460    0.0000 C   0  0
   37.0170   -6.2340    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2  4  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 18  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 32 38  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 50  1  0
 44 45  2  0
 46 47  1  0
 46 51  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 61  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(16:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB09941

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16602

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.0550   -5.6930    0.0000 O   0  0
   26.3410   -5.2800    0.0000 C   0  0
   26.3410   -4.4550    0.0000 O   0  0
   25.6260   -5.6930    0.0000 C   0  0
   22.0540   -5.2800    0.0000 C   0  0
   22.7680   -5.6930    0.0000 C   0  0
   23.4830   -5.2800    0.0000 C   0  0
   24.1970   -5.6930    0.0000 C   0  0
   24.9120   -5.2800    0.0000 C   0  0
   21.3390   -5.6930    0.0000 C   0  0
   20.6250   -5.2800    0.0000 C   0  0
   22.7680   -0.7430    0.0000 C   0  0
   22.7680   -1.5680    0.0000 C   0  0
   22.0540   -1.9800    0.0000 C   0  0
   22.0540   -2.8050    0.0000 C   0  0
   21.3390   -3.2180    0.0000 C   0  0
   21.3390   -4.0430    0.0000 C   0  0
   20.6250   -4.4550    0.0000 C   0  0
   27.0550   -8.9930    0.0000 C   0  0  1  0  0  0
   26.3410   -8.5800    0.0000 C   0  0
   25.6260   -8.9930    0.0000 C   0  0
   25.6260   -9.8180    0.0000 C   0  0
   26.3410  -10.2300    0.0000 C   0  0  2  0  0  0
   27.0550   -9.8180    0.0000 C   0  0
   27.7700   -8.5800    0.0000 O   0  0
   26.3410   -7.7550    0.0000 O   0  0
   26.3410  -11.0550    0.0000 O   0  0
   24.9120  -10.2300    0.0000 O   0  0
   24.9120   -8.5800    0.0000 O   0  0
   27.7700  -10.2300    0.0000 O   0  0
   28.4840   -6.5180    0.0000 C   0  0
   28.4840   -5.6930    0.0000 C   0  0  1  0  0  0
   27.7700   -5.2800    0.0000 C   0  0
   27.7700   -6.9300    0.0000 O   0  0
   27.7700   -7.7550    0.0000 P   0  0
   28.5950   -7.7550    0.0000 O   0  0
   26.9450   -7.7550    0.0000 O   0  0
   29.1990   -5.2800    0.0000 O   0  0
   25.6260  -11.4680    0.0000 P   0  0
   25.2140  -10.7540    0.0000 O   0  0
   26.0390  -12.1820    0.0000 O   0  0
   24.9120  -11.8800    0.0000 O   0  0
   30.6280   -5.2800    0.0000 C   0  0
   29.9130   -5.6930    0.0000 C   0  0
   29.9130   -6.5180    0.0000 O   0  0
   31.3420   -5.6930    0.0000 C   0  0
   34.2000   -5.6930    0.0000 C   0  0
   33.4850   -5.2800    0.0000 C   0  0
   32.7710   -5.6930    0.0000 C   0  0
   32.0560   -5.2800    0.0000 C   0  0
   34.9140   -5.2800    0.0000 C   0  0
   35.6290   -5.6930    0.0000 C   0  0
   32.7710  -11.4680    0.0000 C   0  0
   32.7710  -10.6430    0.0000 C   0  0
   33.4850  -10.2300    0.0000 C   0  0
   33.4850   -9.4050    0.0000 C   0  0
   34.2000   -8.9930    0.0000 C   0  0
   34.2000   -8.1680    0.0000 C   0  0
   34.9140   -7.7550    0.0000 C   0  0
   34.9140   -6.9300    0.0000 C   0  0
   35.6290   -6.5180    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2  4  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 18  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  1
 32 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 46  1  0
 44 45  2  0
 46 50  1  0
 47 48  1  0
 47 51  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 52 61  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(16:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB09942

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16603

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   29.4450  -12.6100    0.0000 C   0  0  1  0  0  0
   28.7300  -12.1980    0.0000 C   0  0
   28.0160  -12.6100    0.0000 C   0  0
   28.0160  -13.4350    0.0000 C   0  0
   28.7300  -13.8480    0.0000 C   0  0  2  0  0  0
   29.4450  -13.4350    0.0000 C   0  0
   30.1590  -12.1980    0.0000 O   0  0
   28.7300  -11.3730    0.0000 O   0  0
   28.7300  -14.6730    0.0000 O   0  0
   27.3020  -13.8480    0.0000 O   0  0
   27.3020  -12.1980    0.0000 O   0  0
   30.1590  -13.8480    0.0000 O   0  0
   30.8740  -10.1350    0.0000 C   0  0
   30.8740   -9.3100    0.0000 C   0  0  1  0  0  0
   30.1590   -8.8980    0.0000 C   0  0
   30.1590  -10.5480    0.0000 O   0  0
   30.1590  -11.3730    0.0000 P   0  0
   30.9840  -11.3730    0.0000 O   0  0
   29.3340  -11.3730    0.0000 O   0  0
   28.0160  -15.0850    0.0000 P   0  0
   27.6040  -14.3710    0.0000 O   0  0
   28.4280  -15.8000    0.0000 O   0  0
   27.3020  -15.4980    0.0000 O   0  0
   29.4450   -9.3100    0.0000 O   0  0
   25.1580   -9.3100    0.0000 C   0  0
   25.8730   -8.8980    0.0000 C   0  0
   26.5870   -9.3100    0.0000 C   0  0
   27.3020   -8.8980    0.0000 C   0  0
   28.0160   -9.3100    0.0000 C   0  0
   28.7300   -8.8980    0.0000 C   0  0
   28.7300   -8.0730    0.0000 O   0  0
   31.5880   -8.8980    0.0000 O   0  0
   43.0200   -8.8980    0.0000 C   0  0
   42.3050   -9.3100    0.0000 C   0  0
   41.5910   -8.8980    0.0000 C   0  0
   40.8760   -9.3100    0.0000 C   0  0
   40.1620   -8.8980    0.0000 C   0  0
   39.4480   -9.3100    0.0000 C   0  0
   38.7330   -8.8980    0.0000 C   0  0
   38.0190   -9.3100    0.0000 C   0  0
   37.3040   -8.8980    0.0000 C   0  0
   36.5900   -9.3100    0.0000 C   0  0
   35.8750   -8.8980    0.0000 C   0  0
   35.1610   -9.3100    0.0000 C   0  0
   34.4460   -8.8980    0.0000 C   0  0
   33.7320   -9.3100    0.0000 C   0  0
   33.0170   -8.8980    0.0000 C   0  0
   32.3030   -9.3100    0.0000 C   0  0
   32.3030  -10.1350    0.0000 O   0  0
   24.4440   -8.8980    0.0000 C   0  0
   23.7290   -9.3100    0.0000 C   0  0
   23.0150   -8.8980    0.0000 C   0  0
   23.0150   -8.0730    0.0000 C   0  0
   23.7290   -7.6600    0.0000 C   0  0
   23.7290   -6.8350    0.0000 C   0  0
   25.1580   -6.8350    0.0000 C   0  0
   24.4440   -6.4230    0.0000 C   0  0
   25.8730   -6.4230    0.0000 C   0  0
   26.5870   -6.8350    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 32  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 30  1  0
 25 26  1  0
 25 50  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 57  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
M  END
> <Synonyms>
PIP(16:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB09943

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16604

> <Molecular_Formula>
C41H76O16P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.460864

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   10.4880   -4.6110    0.0000 O   0  0
    9.7740   -5.0230    0.0000 C   0  0
    9.7740   -5.8480    0.0000 O   0  0
    9.0590   -4.6110    0.0000 C   0  0
    6.9160   -5.8480    0.0000 C   0  0
    6.2010   -6.2610    0.0000 C   0  0
    6.2010   -7.0860    0.0000 C   0  0
    5.4870   -7.4980    0.0000 C   0  0
    4.7720   -6.2610    0.0000 C   0  0
    4.7720   -7.0860    0.0000 C   0  0
    4.0580   -5.8480    0.0000 C   0  0
    4.0580   -5.0230    0.0000 C   0  0
    8.3450   -5.0230    0.0000 C   0  0
    7.6300   -4.6110    0.0000 C   0  0
    6.9160   -5.0230    0.0000 C   0  0
    6.2010   -4.6110    0.0000 C   0  0
    5.4870   -5.0230    0.0000 C   0  0
    4.7720   -4.6110    0.0000 C   0  0
   13.3460   -1.3110    0.0000 C   0  0  1  0  0  0
   14.0600   -1.7230    0.0000 C   0  0
   14.7750   -1.3110    0.0000 C   0  0
   14.7750   -0.4860    0.0000 C   0  0
   14.0600   -0.0730    0.0000 C   0  0  2  0  0  0
   13.3460   -0.4860    0.0000 C   0  0
   12.6320   -1.7230    0.0000 O   0  0
   14.0600   -2.5480    0.0000 O   0  0
   14.0600    0.7520    0.0000 O   0  0
   15.4890   -0.0730    0.0000 O   0  0
   15.4890   -1.7230    0.0000 O   0  0
   12.6320   -0.0730    0.0000 O   0  0
   11.9170   -3.7860    0.0000 C   0  0
   11.9170   -4.6110    0.0000 C   0  0  1  0  0  0
   11.2030   -5.0230    0.0000 C   0  0
   12.6320   -3.3730    0.0000 O   0  0
   12.6320   -2.5480    0.0000 P   0  0
   11.8070   -2.5480    0.0000 O   0  0
   13.4570   -2.5480    0.0000 O   0  0
   12.6320   -5.0230    0.0000 O   0  0
   14.7750    1.1640    0.0000 P   0  0
   15.1880    0.4500    0.0000 O   0  0
   14.3620    1.8790    0.0000 O   0  0
   15.4890    1.5770    0.0000 O   0  0
   14.0600   -5.0230    0.0000 C   0  0
   13.3460   -4.6110    0.0000 C   0  0
   13.3460   -3.7860    0.0000 O   0  0
   18.3470   -5.0230    0.0000 C   0  0
   17.6330   -4.6110    0.0000 C   0  0
   16.9180   -5.0230    0.0000 C   0  0
   16.2040   -4.6110    0.0000 C   0  0
   15.4890   -5.0230    0.0000 C   0  0
   14.7750   -4.6110    0.0000 C   0  0
   19.0620   -4.6110    0.0000 C   0  0
   19.7760   -5.0230    0.0000 C   0  0
   20.4910   -4.6110    0.0000 C   0  0
   21.2050   -5.0230    0.0000 C   0  0
   21.9200   -4.6110    0.0000 C   0  0
   22.6340   -5.0230    0.0000 C   0  0
   23.3490   -4.6110    0.0000 C   0  0
   24.0630   -5.0230    0.0000 C   0  0
   24.7780   -4.6110    0.0000 C   0  0
   25.4920   -5.0230    0.0000 C   0  0
  1  2  1  0
  1 33  1  0
  2  3  2  0
  2  4  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 19 25  1  6
 20 21  1  0
 20 26  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 27  1  6
 24 30  1  0
 25 35  1  0
 27 39  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 32 38  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 44  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 43 44  1  0
 43 51  1  0
 44 45  2  0
 46 47  1  0
 46 52  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(16:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB09944

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16605

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   30.1780   -4.4870    0.0000 O   0  0
   27.3200   -7.7870    0.0000 C   0  0  1  0  0  0
   26.6060   -7.3750    0.0000 C   0  0
   25.8910   -7.7870    0.0000 C   0  0
   25.8910   -8.6120    0.0000 C   0  0
   26.6060   -9.0250    0.0000 C   0  0  2  0  0  0
   27.3200   -8.6120    0.0000 C   0  0
   28.0350   -7.3750    0.0000 O   0  0
   26.6060   -6.5500    0.0000 O   0  0
   26.6060   -9.8500    0.0000 O   0  0
   25.1770   -9.0250    0.0000 O   0  0
   25.1770   -7.3750    0.0000 O   0  0
   28.0350   -9.0250    0.0000 O   0  0
   28.7490   -5.3120    0.0000 C   0  0
   28.7490   -4.4870    0.0000 C   0  0  1  0  0  0
   29.4640   -4.0750    0.0000 C   0  0
   28.0350   -5.7250    0.0000 O   0  0
   28.0350   -6.5500    0.0000 P   0  0
   28.8600   -6.5500    0.0000 O   0  0
   27.2100   -6.5500    0.0000 O   0  0
   28.0350   -4.0750    0.0000 O   0  0
   25.8910  -10.2620    0.0000 P   0  0
   25.4790   -9.5480    0.0000 O   0  0
   26.3040  -10.9770    0.0000 O   0  0
   25.1770  -10.6750    0.0000 O   0  0
   33.7500   -3.2500    0.0000 C   0  0
   34.4650   -2.8370    0.0000 C   0  0
   34.4650   -2.0120    0.0000 C   0  0
   35.1800   -1.6000    0.0000 C   0  0
   35.8940   -2.0120    0.0000 C   0  0
   35.8940   -2.8370    0.0000 C   0  0
   36.6080   -3.2500    0.0000 C   0  0
   36.6080   -4.0750    0.0000 C   0  0
   35.8940   -4.4870    0.0000 C   0  0
   35.1800   -4.0750    0.0000 C   0  0
   34.4650   -4.4870    0.0000 C   0  0
   33.7500   -4.0750    0.0000 C   0  0
   33.0360   -4.4870    0.0000 C   0  0
   32.3220   -4.0750    0.0000 C   0  0
   31.6070   -4.4870    0.0000 C   0  0
   30.8930   -4.0750    0.0000 C   0  0
   30.8930   -3.2500    0.0000 O   0  0
   23.0340   -5.3120    0.0000 C   0  0
   22.3190   -5.7250    0.0000 C   0  0
   22.3190   -6.5500    0.0000 C   0  0
   21.6040   -6.9620    0.0000 C   0  0
   21.6040   -7.7870    0.0000 C   0  0
   20.8900   -8.2000    0.0000 C   0  0
   20.1760   -7.7870    0.0000 C   0  0
   20.1760   -6.9620    0.0000 C   0  0
   19.4610   -6.5500    0.0000 C   0  0
   19.4610   -5.7250    0.0000 C   0  0
   20.1760   -5.3120    0.0000 C   0  0
   20.1760   -4.4870    0.0000 C   0  0
   20.8900   -4.0750    0.0000 C   0  0
   21.6040   -4.4870    0.0000 C   0  0
   22.3190   -4.0750    0.0000 C   0  0
   23.0340   -4.4870    0.0000 C   0  0
   23.7480   -4.0750    0.0000 C   0  0
   24.4620   -4.4870    0.0000 C   0  0
   25.1770   -4.0750    0.0000 C   0  0
   25.8910   -4.4870    0.0000 C   0  0
   26.6060   -4.0750    0.0000 C   0  0
   27.3200   -4.4870    0.0000 C   0  0
   27.3200   -5.3120    0.0000 O   0  0
  1 16  1  0
  1 41  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  6
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB09945

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16606

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   18.0400   -6.2250    0.0000 C   0  0  1  0  0  0
   18.7540   -6.6380    0.0000 C   0  0
   19.4680   -6.2250    0.0000 C   0  0
   19.4680   -5.4000    0.0000 C   0  0
   18.7540   -4.9880    0.0000 C   0  0  2  0  0  0
   18.0400   -5.4000    0.0000 C   0  0
   17.3250   -6.6380    0.0000 O   0  0
   18.7540   -7.4630    0.0000 O   0  0
   18.7540   -4.1630    0.0000 O   0  0
   20.1830   -4.9880    0.0000 O   0  0
   20.1830   -6.6380    0.0000 O   0  0
   17.3250   -4.9880    0.0000 O   0  0
   16.6100   -8.7000    0.0000 C   0  0
   16.6100   -9.5250    0.0000 C   0  0  1  0  0  0
   15.8960   -9.9380    0.0000 C   0  0
   17.3250   -8.2880    0.0000 O   0  0
   17.3250   -7.4630    0.0000 P   0  0
   16.5000   -7.4630    0.0000 O   0  0
   18.1500   -7.4630    0.0000 O   0  0
   19.4680   -3.7500    0.0000 P   0  0
   19.8810   -4.4650    0.0000 O   0  0
   19.0560   -3.0360    0.0000 O   0  0
   20.1830   -3.3380    0.0000 O   0  0
   15.1820   -9.5250    0.0000 O   0  0
    3.7500   -9.5250    0.0000 C   0  0
    4.4640   -9.9380    0.0000 C   0  0
    5.1790   -9.5250    0.0000 C   0  0
    5.8940   -9.9380    0.0000 C   0  0
    6.6080   -9.5250    0.0000 C   0  0
    7.3220   -9.9380    0.0000 C   0  0
    8.0370   -9.5250    0.0000 C   0  0
    8.7510   -9.9380    0.0000 C   0  0
    9.4660   -9.5250    0.0000 C   0  0
   10.1800   -9.9380    0.0000 C   0  0
   10.8950   -9.5250    0.0000 C   0  0
   11.6090   -9.9380    0.0000 C   0  0
   12.3240   -9.5250    0.0000 C   0  0
   13.0380   -9.9380    0.0000 C   0  0
   13.7530   -9.5250    0.0000 C   0  0
   14.4670   -9.9380    0.0000 C   0  0
   14.4670  -10.7630    0.0000 O   0  0
   17.3250   -9.9380    0.0000 O   0  0
   28.7560   -9.9380    0.0000 C   0  0
   28.0420   -9.5250    0.0000 C   0  0
   27.3280   -9.9380    0.0000 C   0  0
   26.6130   -9.5250    0.0000 C   0  0
   25.8990   -9.9380    0.0000 C   0  0
   25.1840   -9.5250    0.0000 C   0  0
   24.4700   -9.9380    0.0000 C   0  0
   23.7550   -9.5250    0.0000 C   0  0
   23.0410   -9.9380    0.0000 C   0  0
   22.3260   -9.5250    0.0000 C   0  0
   21.6120   -9.9380    0.0000 C   0  0
   20.8970   -9.5250    0.0000 C   0  0
   20.1830   -9.9380    0.0000 C   0  0
   19.4680   -9.5250    0.0000 C   0  0
   18.7540   -9.9380    0.0000 C   0  0
   18.0400   -9.5250    0.0000 C   0  0
   18.0400   -8.7000    0.0000 O   0  0
    3.0360   -9.9380    0.0000 C   0  0
    2.3210   -9.5250    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 42  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 40  1  0
 25 26  1  0
 25 60  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 42 58  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:0/16:0)

> <Source_Id>
HMDB09946

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16607

> <Molecular_Formula>
C43H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.523464

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   26.8240   -4.8140    0.0000 C   0  0
   38.9700   -5.2270    0.0000 O   0  0
   33.2540   -5.2270    0.0000 C   0  0
   33.9690   -4.8140    0.0000 C   0  0
   34.6830   -5.2270    0.0000 C   0  0
   35.3980   -4.8140    0.0000 C   0  0
   36.1120   -5.2270    0.0000 C   0  0
   36.8270   -4.8140    0.0000 C   0  0
   37.5410   -5.2270    0.0000 C   0  0
   38.2560   -4.8140    0.0000 C   0  0
   38.2560   -3.9890    0.0000 O   0  0
   32.5400   -4.8140    0.0000 C   0  0
   31.8250   -5.2270    0.0000 C   0  0
   31.1110   -4.8140    0.0000 C   0  0
   30.3960   -5.2270    0.0000 C   0  0
   29.6820   -4.8140    0.0000 C   0  0
   28.9680   -5.2270    0.0000 C   0  0
   28.2530   -4.8140    0.0000 C   0  0
   27.5390   -5.2270    0.0000 C   0  0
   26.1100   -5.2270    0.0000 C   0  0
   38.9700   -8.5270    0.0000 C   0  0  1  0  0  0
   38.2560   -8.1140    0.0000 C   0  0
   37.5410   -8.5270    0.0000 C   0  0
   37.5410   -9.3520    0.0000 C   0  0
   38.2560   -9.7640    0.0000 C   0  0  2  0  0  0
   38.9700   -9.3520    0.0000 C   0  0
   39.6850   -8.1140    0.0000 O   0  0
   38.2560   -7.2890    0.0000 O   0  0
   38.2560  -10.5890    0.0000 O   0  0
   36.8270   -9.7640    0.0000 O   0  0
   36.8270   -8.1140    0.0000 O   0  0
   39.6850   -9.7640    0.0000 O   0  0
   40.3990   -6.0520    0.0000 C   0  0
   40.3990   -5.2270    0.0000 C   0  0  1  0  0  0
   39.6850   -4.8140    0.0000 C   0  0
   39.6850   -6.4640    0.0000 O   0  0
   39.6850   -7.2890    0.0000 P   0  0
   40.5100   -7.2890    0.0000 O   0  0
   38.8600   -7.2890    0.0000 O   0  0
   41.1140   -4.8140    0.0000 O   0  0
   37.5410  -11.0020    0.0000 P   0  0
   37.1290  -10.2870    0.0000 O   0  0
   37.9540  -11.7160    0.0000 O   0  0
   36.8270  -11.4140    0.0000 O   0  0
   46.1150   -5.2270    0.0000 C   0  0
   45.4000   -4.8140    0.0000 C   0  0
   44.6860   -5.2270    0.0000 C   0  0
   43.9710   -4.8140    0.0000 C   0  0
   43.2570   -5.2270    0.0000 C   0  0
   42.5420   -4.8140    0.0000 C   0  0
   41.8280   -5.2270    0.0000 C   0  0
   41.8280   -6.0520    0.0000 O   0  0
   46.8290   -4.8140    0.0000 C   0  0
   47.5440   -5.2270    0.0000 C   0  0
   45.4000   -9.7640    0.0000 C   0  0
   45.4000   -8.9390    0.0000 C   0  0
   46.1150   -8.5270    0.0000 C   0  0
   46.1150   -7.7020    0.0000 C   0  0
   46.8290   -7.2890    0.0000 C   0  0
   46.8290   -6.4640    0.0000 C   0  0
   47.5440   -6.0520    0.0000 C   0  0
  1 19  1  0
  1 20  1  0
  2 10  1  0
  2 35  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  1
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 51  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 53  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 61  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:0/16:1(9Z))

> <Source_Id>
HMDB09947

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16608

> <Molecular_Formula>
C43H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.507814

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   41.0440   -5.0260    0.0000 O   0  0
   40.3290   -4.6130    0.0000 C   0  0
   40.3290   -3.7880    0.0000 O   0  0
   39.6150   -5.0260    0.0000 C   0  0
   35.3280   -5.0260    0.0000 C   0  0
   36.0420   -4.6130    0.0000 C   0  0
   36.7570   -5.0260    0.0000 C   0  0
   37.4710   -4.6130    0.0000 C   0  0
   38.1860   -5.0260    0.0000 C   0  0
   38.9000   -4.6130    0.0000 C   0  0
   34.6130   -4.6130    0.0000 C   0  0
   33.8990   -5.0260    0.0000 C   0  0
   33.1840   -4.6130    0.0000 C   0  0
   32.4700   -5.0260    0.0000 C   0  0
   31.7550   -4.6130    0.0000 C   0  0
   31.0410   -5.0260    0.0000 C   0  0
   30.3260   -4.6130    0.0000 C   0  0
   29.6120   -5.0260    0.0000 C   0  0
   28.8980   -4.6130    0.0000 C   0  0
   28.1830   -5.0260    0.0000 C   0  0
   41.0440   -8.3260    0.0000 C   0  0  1  0  0  0
   40.3290   -7.9130    0.0000 C   0  0
   39.6150   -8.3260    0.0000 C   0  0
   39.6150   -9.1510    0.0000 C   0  0
   40.3290   -9.5630    0.0000 C   0  0  2  0  0  0
   41.0440   -9.1510    0.0000 C   0  0
   41.7580   -7.9130    0.0000 O   0  0
   40.3290   -7.0880    0.0000 O   0  0
   40.3290  -10.3880    0.0000 O   0  0
   38.9000   -9.5630    0.0000 O   0  0
   38.9000   -7.9130    0.0000 O   0  0
   41.7580   -9.5630    0.0000 O   0  0
   42.4720   -5.8510    0.0000 C   0  0
   42.4720   -5.0260    0.0000 C   0  0  1  0  0  0
   41.7580   -4.6130    0.0000 C   0  0
   41.7580   -6.2630    0.0000 O   0  0
   41.7580   -7.0880    0.0000 P   0  0
   42.5830   -7.0880    0.0000 O   0  0
   40.9330   -7.0880    0.0000 O   0  0
   43.1870   -4.6130    0.0000 O   0  0
   39.6150  -10.8010    0.0000 P   0  0
   39.2020  -10.0860    0.0000 O   0  0
   40.0270  -11.5150    0.0000 O   0  0
   38.9000  -11.2130    0.0000 O   0  0
   44.6160   -4.6130    0.0000 C   0  0
   43.9010   -5.0260    0.0000 C   0  0
   43.9010   -5.8510    0.0000 O   0  0
   48.9030   -2.1380    0.0000 C   0  0
   49.6170   -2.5510    0.0000 C   0  0
   50.3320   -2.1380    0.0000 C   0  0
   51.0460   -2.5510    0.0000 C   0  0
   50.3320   -3.7880    0.0000 C   0  0
   51.0460   -3.3760    0.0000 C   0  0
   50.3320   -4.6130    0.0000 C   0  0
   49.6170   -5.0260    0.0000 C   0  0
   45.3300   -5.0260    0.0000 C   0  0
   46.0450   -4.6130    0.0000 C   0  0
   46.7590   -5.0260    0.0000 C   0  0
   47.4740   -4.6130    0.0000 C   0  0
   48.1880   -5.0260    0.0000 C   0  0
   48.9030   -4.6130    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  4  1  0
  4 10  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  1
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 56  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 53  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:0/16:2(9Z,12Z))

> <Source_Id>
HMDB09948

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16609

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   40.6180   -5.6450    0.0000 O   0  0
   39.9030   -5.2320    0.0000 C   0  0
   39.9030   -4.4080    0.0000 O   0  0
   38.4740   -5.2320    0.0000 C   0  0
   34.9020   -5.6450    0.0000 C   0  0
   35.6160   -5.2320    0.0000 C   0  0
   36.3310   -5.6450    0.0000 C   0  0
   37.0460   -5.2320    0.0000 C   0  0
   37.7600   -5.6450    0.0000 C   0  0
   34.1880   -5.2320    0.0000 C   0  0
   31.3300   -5.2320    0.0000 C   0  0
   32.0440   -5.6450    0.0000 C   0  0
   32.7590   -5.2320    0.0000 C   0  0
   33.4730   -5.6450    0.0000 C   0  0
   30.6150   -5.6450    0.0000 C   0  0
   28.4720   -5.2320    0.0000 C   0  0
   29.1860   -5.6450    0.0000 C   0  0
   29.9010   -5.2320    0.0000 C   0  0
   39.1890   -5.6450    0.0000 C   0  0
   27.7570   -5.6450    0.0000 C   0  0
   40.6180   -8.9450    0.0000 C   0  0  1  0  0  0
   39.9030   -8.5320    0.0000 C   0  0
   39.1890   -8.9450    0.0000 C   0  0
   39.1890   -9.7700    0.0000 C   0  0
   39.9030  -10.1820    0.0000 C   0  0  2  0  0  0
   40.6180   -9.7700    0.0000 C   0  0
   41.3320   -8.5320    0.0000 O   0  0
   39.9030   -7.7080    0.0000 O   0  0
   39.9030  -11.0080    0.0000 O   0  0
   38.4740  -10.1820    0.0000 O   0  0
   38.4740   -8.5320    0.0000 O   0  0
   41.3320  -10.1820    0.0000 O   0  0
   42.0470   -6.4700    0.0000 C   0  0
   42.0470   -5.6450    0.0000 C   0  0  1  0  0  0
   41.3320   -5.2320    0.0000 C   0  0
   41.3320   -6.8820    0.0000 O   0  0
   41.3320   -7.7080    0.0000 P   0  0
   42.1570   -7.7080    0.0000 O   0  0
   40.5070   -7.7080    0.0000 O   0  0
   42.7610   -5.2320    0.0000 O   0  0
   39.1890  -11.4200    0.0000 P   0  0
   38.7760  -10.7060    0.0000 O   0  0
   39.6010  -12.1340    0.0000 O   0  0
   38.4740  -11.8320    0.0000 O   0  0
   44.1900   -5.2320    0.0000 C   0  0
   43.4760   -5.6450    0.0000 C   0  0
   43.4760   -6.4700    0.0000 O   0  0
   44.9050   -5.6450    0.0000 C   0  0
   46.3340   -5.6450    0.0000 C   0  0
   45.6190   -5.2320    0.0000 C   0  0
   49.1920   -5.6450    0.0000 C   0  0
   48.4770   -5.2320    0.0000 C   0  0
   47.7620   -5.6450    0.0000 C   0  0
   47.0480   -5.2320    0.0000 C   0  0
   49.9060   -5.2320    0.0000 C   0  0
   50.6200   -5.6450    0.0000 C   0  0
   48.4770  -10.1820    0.0000 C   0  0
   48.4770   -9.3580    0.0000 C   0  0
   49.1920   -8.9450    0.0000 C   0  0
   49.1920   -8.1200    0.0000 C   0  0
   49.9060   -7.7080    0.0000 C   0  0
   49.9060   -6.8820    0.0000 C   0  0
   50.6200   -6.4700    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2 19  1  0
  4  9  1  0
  4 19  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 15 18  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 48  1  0
 46 47  2  0
 48 50  1  0
 49 50  1  0
 49 54  1  0
 51 52  1  0
 51 55  1  0
 52 53  1  0
 53 54  1  0
 55 56  1  0
 56 63  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:0/18:1(11Z))

> <Source_Id>
HMDB09949

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16610

> <Molecular_Formula>
C45H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.539114

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   40.3810   -5.8190    0.0000 O   0  0
   39.6660   -5.4060    0.0000 C   0  0
   39.6660   -4.5810    0.0000 O   0  0
   38.2370   -5.4060    0.0000 C   0  0
   34.6650   -5.8190    0.0000 C   0  0
   35.3790   -5.4060    0.0000 C   0  0
   36.0940   -5.8190    0.0000 C   0  0
   36.8080   -5.4060    0.0000 C   0  0
   37.5230   -5.8190    0.0000 C   0  0
   33.9500   -5.4060    0.0000 C   0  0
   31.0920   -5.4060    0.0000 C   0  0
   31.8070   -5.8190    0.0000 C   0  0
   32.5210   -5.4060    0.0000 C   0  0
   33.2360   -5.8190    0.0000 C   0  0
   30.3780   -5.8190    0.0000 C   0  0
   28.2350   -5.4060    0.0000 C   0  0
   28.9490   -5.8190    0.0000 C   0  0
   29.6640   -5.4060    0.0000 C   0  0
   38.9520   -5.8190    0.0000 C   0  0
   27.5200   -5.8190    0.0000 C   0  0
   40.3810   -9.1190    0.0000 C   0  0  1  0  0  0
   39.6660   -8.7060    0.0000 C   0  0
   38.9520   -9.1190    0.0000 C   0  0
   38.9520   -9.9440    0.0000 C   0  0
   39.6660  -10.3560    0.0000 C   0  0  2  0  0  0
   40.3810   -9.9440    0.0000 C   0  0
   41.0950   -8.7060    0.0000 O   0  0
   39.6660   -7.8810    0.0000 O   0  0
   39.6660  -11.1810    0.0000 O   0  0
   38.2370  -10.3560    0.0000 O   0  0
   38.2370   -8.7060    0.0000 O   0  0
   41.0950  -10.3560    0.0000 O   0  0
   41.8100   -6.6440    0.0000 C   0  0
   41.8100   -5.8190    0.0000 C   0  0  1  0  0  0
   41.0950   -5.4060    0.0000 C   0  0
   41.0950   -7.0560    0.0000 O   0  0
   41.0950   -7.8810    0.0000 P   0  0
   41.9200   -7.8810    0.0000 O   0  0
   40.2700   -7.8810    0.0000 O   0  0
   42.5240   -5.4060    0.0000 O   0  0
   38.9520  -11.5940    0.0000 P   0  0
   38.5390  -10.8790    0.0000 O   0  0
   39.3640  -12.3080    0.0000 O   0  0
   38.2370  -12.0060    0.0000 O   0  0
   43.9530   -5.4060    0.0000 C   0  0
   43.2380   -5.8190    0.0000 C   0  0
   43.2380   -6.6440    0.0000 O   0  0
   44.6680   -5.8190    0.0000 C   0  0
   47.5250   -5.8190    0.0000 C   0  0
   46.8110   -5.4060    0.0000 C   0  0
   46.0960   -5.8190    0.0000 C   0  0
   45.3820   -5.4060    0.0000 C   0  0
   48.2400   -5.4060    0.0000 C   0  0
   48.9540   -5.8190    0.0000 C   0  0
   46.0960  -11.5940    0.0000 C   0  0
   46.0960  -10.7690    0.0000 C   0  0
   46.8110  -10.3560    0.0000 C   0  0
   46.8110   -9.5310    0.0000 C   0  0
   47.5250   -9.1190    0.0000 C   0  0
   47.5250   -8.2940    0.0000 C   0  0
   48.2400   -7.8810    0.0000 C   0  0
   48.2400   -7.0560    0.0000 C   0  0
   48.9540   -6.6440    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2 19  1  0
  4  9  1  0
  4 19  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 14  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 15 18  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 48  1  0
 46 47  2  0
 48 52  1  0
 49 50  1  0
 49 53  1  0
 50 51  1  0
 51 52  1  0
 53 54  1  0
 54 63  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:0/18:1(9Z))

> <Source_Id>
HMDB09950

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16611

> <Molecular_Formula>
C45H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.539114

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   40.7910   -5.5100    0.0000 O   0  0
   40.0770   -5.0980    0.0000 C   0  0
   40.0770   -4.2730    0.0000 O   0  0
   35.0760   -5.5100    0.0000 C   0  0
   35.7900   -5.0980    0.0000 C   0  0
   36.5040   -5.5100    0.0000 C   0  0
   37.2190   -5.0980    0.0000 C   0  0
   37.9330   -5.5100    0.0000 C   0  0
   38.6480   -5.0980    0.0000 C   0  0
   34.3610   -5.0980    0.0000 C   0  0
   33.6470   -5.5100    0.0000 C   0  0
   32.9320   -5.0980    0.0000 C   0  0
   32.2180   -5.5100    0.0000 C   0  0
   31.5030   -5.0980    0.0000 C   0  0
   30.7890   -5.5100    0.0000 C   0  0
   30.0740   -5.0980    0.0000 C   0  0
   29.3600   -5.5100    0.0000 C   0  0
   39.3620   -5.5100    0.0000 C   0  0
   28.6450   -5.0980    0.0000 C   0  0
   27.9310   -5.5100    0.0000 C   0  0
   40.7910   -8.8100    0.0000 C   0  0  1  0  0  0
   40.0770   -8.3980    0.0000 C   0  0
   39.3620   -8.8100    0.0000 C   0  0
   39.3620   -9.6350    0.0000 C   0  0
   40.0770  -10.0480    0.0000 C   0  0  2  0  0  0
   40.7910   -9.6350    0.0000 C   0  0
   41.5060   -8.3980    0.0000 O   0  0
   40.0770   -7.5730    0.0000 O   0  0
   40.0770  -10.8730    0.0000 O   0  0
   38.6480  -10.0480    0.0000 O   0  0
   38.6480   -8.3980    0.0000 O   0  0
   41.5060  -10.0480    0.0000 O   0  0
   42.2200   -6.3350    0.0000 C   0  0
   42.2200   -5.5100    0.0000 C   0  0  1  0  0  0
   41.5060   -5.0980    0.0000 C   0  0
   41.5060   -6.7480    0.0000 O   0  0
   41.5060   -7.5730    0.0000 P   0  0
   42.3310   -7.5730    0.0000 O   0  0
   40.6810   -7.5730    0.0000 O   0  0
   42.9350   -5.0980    0.0000 O   0  0
   39.3620  -11.2850    0.0000 P   0  0
   38.9500  -10.5710    0.0000 O   0  0
   39.7750  -12.0000    0.0000 O   0  0
   38.6480  -11.6980    0.0000 O   0  0
   44.3640   -5.0980    0.0000 C   0  0
   43.6490   -5.5100    0.0000 C   0  0
   43.6490   -6.3350    0.0000 O   0  0
   48.6500   -6.7480    0.0000 C   0  0
   48.6500   -7.5730    0.0000 C   0  0
   44.3640   -7.5730    0.0000 C   0  0
   45.0780   -7.9850    0.0000 C   0  0
   45.7930   -7.5730    0.0000 C   0  0
   46.5070   -7.9850    0.0000 C   0  0
   47.2220   -7.5730    0.0000 C   0  0
   47.9360   -7.9850    0.0000 C   0  0
   48.6500   -5.0980    0.0000 C   0  0
   49.3650   -5.5100    0.0000 C   0  0
   49.3650   -6.3350    0.0000 C   0  0
   47.2220   -5.0980    0.0000 C   0  0
   46.5070   -5.5100    0.0000 C   0  0
   45.7930   -5.0980    0.0000 C   0  0
   45.0780   -5.5100    0.0000 C   0  0
   47.9360   -5.5100    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2 18  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 62  1  0
 46 47  2  0
 48 49  1  0
 48 58  1  0
 49 55  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 56 63  1  0
 57 58  2  0
 59 60  1  0
 59 63  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
PIP(18:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09951

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16612

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   24.2120   -6.5710    0.0000 O   0  0
   23.4980   -6.1590    0.0000 C   0  0
   22.7830   -6.5710    0.0000 C   0  0  2  0  0  0
   22.7830   -7.3960    0.0000 C   0  0
   22.0690   -7.8090    0.0000 O   0  0
   22.0690   -6.1590    0.0000 O   0  0
   24.9270   -6.1590    0.0000 C   0  0
   24.9270   -5.3340    0.0000 O   0  0
   21.3540   -6.5710    0.0000 C   0  0
   21.3540   -7.3960    0.0000 O   0  0
   25.6410   -6.5710    0.0000 C   0  0
   28.4990   -6.5710    0.0000 C   0  0
   27.7850   -6.1590    0.0000 C   0  0
   27.0700   -6.5710    0.0000 C   0  0
   26.3560   -6.1590    0.0000 C   0  0
   29.2140   -6.1590    0.0000 C   0  0
   29.9280   -6.5710    0.0000 C   0  0
   30.6430   -6.1590    0.0000 C   0  0
   31.3570   -6.5710    0.0000 C   0  0
   32.0720   -6.1590    0.0000 C   0  0
   32.7860   -6.5710    0.0000 C   0  0
   33.5000   -6.1590    0.0000 C   0  0
   34.2150   -6.5710    0.0000 C   0  0
   34.9290   -6.1590    0.0000 C   0  0
   35.6440   -6.5710    0.0000 C   0  0
   20.6400   -6.1590    0.0000 C   0  0
   19.9260   -6.5710    0.0000 C   0  0
   19.2110   -6.1590    0.0000 C   0  0
   36.3580   -6.1590    0.0000 C   0  0
   37.0730   -6.5710    0.0000 C   0  0
   18.4970   -6.5710    0.0000 C   0  0
   17.7820   -6.1590    0.0000 C   0  0
   17.0680   -7.3960    0.0000 C   0  0
   16.3530   -7.8090    0.0000 C   0  0
   15.6390   -6.5710    0.0000 C   0  0
   14.9240   -6.1590    0.0000 C   0  0
   17.0680   -2.4460    0.0000 C   0  0
   16.3530   -2.8590    0.0000 C   0  0
   16.3530   -3.6840    0.0000 C   0  0
   15.6390   -4.0960    0.0000 C   0  0
   15.6390   -4.9210    0.0000 C   0  0
   14.9240   -5.3340    0.0000 C   0  0
   15.6390   -7.3960    0.0000 C   0  0
   17.0680   -6.5710    0.0000 C   0  0
   21.3540   -9.8710    0.0000 C   0  0  1  0  0  0
   20.6400   -9.4590    0.0000 C   0  0
   19.9260   -9.8710    0.0000 C   0  0
   19.9260  -10.6960    0.0000 C   0  0
   20.6400  -11.1090    0.0000 C   0  0  2  0  0  0
   21.3540  -10.6960    0.0000 C   0  0
   22.0690   -9.4590    0.0000 O   0  0
   20.6400   -8.6340    0.0000 O   0  0
   20.6400  -11.9340    0.0000 O   0  0
   19.2110  -11.1090    0.0000 O   0  0
   19.2110   -9.4590    0.0000 O   0  0
   22.0690  -11.1090    0.0000 O   0  0
   22.0690   -8.6340    0.0000 P   0  0
   22.8940   -8.6340    0.0000 O   0  0
   21.2440   -8.6340    0.0000 O   0  0
   19.9260  -12.3460    0.0000 P   0  0
   19.5130  -11.6320    0.0000 O   0  0
   20.3380  -13.0610    0.0000 O   0  0
   19.2110  -12.7590    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 57  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 26  1  0
 11 15  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 28 31  1  0
 29 30  1  0
 31 32  1  0
 32 44  2  0
 33 34  1  0
 33 44  1  0
 34 43  2  0
 35 36  1  0
 35 43  1  0
 36 42  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(18:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09952

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16613

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   26.1070   -9.5260    0.0000 C   0  0
   38.9670  -12.8260    0.0000 C   0  0  1  0  0  0
   38.2530  -12.4130    0.0000 C   0  0
   37.5380  -12.8260    0.0000 C   0  0
   37.5380  -13.6510    0.0000 C   0  0
   38.2530  -14.0630    0.0000 C   0  0  2  0  0  0
   38.9670  -13.6510    0.0000 C   0  0
   39.6820  -12.4130    0.0000 O   0  0
   38.2530  -11.5880    0.0000 O   0  0
   38.2530  -14.8880    0.0000 O   0  0
   36.8240  -14.0630    0.0000 O   0  0
   36.8240  -12.4130    0.0000 O   0  0
   39.6820  -14.0630    0.0000 O   0  0
   40.3960  -10.3510    0.0000 C   0  0
   40.3960   -9.5260    0.0000 C   0  0  1  0  0  0
   39.6820   -9.1130    0.0000 C   0  0
   39.6820  -10.7630    0.0000 O   0  0
   39.6820  -11.5880    0.0000 P   0  0
   40.5060  -11.5880    0.0000 O   0  0
   38.8560  -11.5880    0.0000 O   0  0
   37.5380  -15.3010    0.0000 P   0  0
   37.1260  -14.5860    0.0000 O   0  0
   37.9510  -16.0150    0.0000 O   0  0
   36.8240  -15.7130    0.0000 O   0  0
   38.9670   -9.5260    0.0000 O   0  0
   38.2530   -9.1130    0.0000 C   0  0
   38.2530   -8.2880    0.0000 O   0  0
   41.1100   -9.1130    0.0000 O   0  0
   41.8250   -9.5260    0.0000 C   0  0
   41.8250  -10.3510    0.0000 O   0  0
   33.9660   -9.1130    0.0000 C   0  0
   34.6800   -9.5260    0.0000 C   0  0
   35.3950   -9.1130    0.0000 C   0  0
   36.1090   -9.5260    0.0000 C   0  0
   36.8240   -9.1130    0.0000 C   0  0
   37.5380   -9.5260    0.0000 C   0  0
   33.2510   -9.5260    0.0000 C   0  0
   32.5370   -9.1130    0.0000 C   0  0
   31.8220   -9.5260    0.0000 C   0  0
   31.1080   -9.1130    0.0000 C   0  0
   30.3930   -9.5260    0.0000 C   0  0
   29.6790   -9.1130    0.0000 C   0  0
   28.9640   -9.5260    0.0000 C   0  0
   28.2500   -9.1130    0.0000 C   0  0
   27.5360   -9.5260    0.0000 C   0  0
   26.8210   -9.1130    0.0000 C   0  0
   46.8260   -5.8130    0.0000 C   0  0
   47.5410   -5.4010    0.0000 C   0  0
   48.2550   -6.6380    0.0000 C   0  0
   48.9700   -7.0510    0.0000 C   0  0
   48.2550   -8.2880    0.0000 C   0  0
   48.2550   -9.1130    0.0000 C   0  0
   43.9680   -9.1130    0.0000 C   0  0
   44.6830   -9.5260    0.0000 C   0  0
   45.3970   -9.1130    0.0000 C   0  0
   46.1120   -9.5260    0.0000 C   0  0
   46.8260   -9.1130    0.0000 C   0  0
   47.5410   -9.5260    0.0000 C   0  0
   48.9700   -7.8760    0.0000 C   0  0
   48.2550   -5.8130    0.0000 C   0  0
   43.2540   -9.5260    0.0000 C   0  0
   42.5390   -9.1130    0.0000 C   0  0
   46.1120   -5.4010    0.0000 C   0  0
  1 46  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 21  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 28  1  1
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 25 26  1  0
 26 27  2  0
 26 36  1  0
 28 29  1  0
 29 30  2  0
 29 62  1  0
 31 32  1  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 48  1  0
 47 63  1  0
 48 60  2  0
 49 50  1  0
 49 60  1  0
 50 59  2  0
 51 52  1  0
 51 59  1  0
 52 58  2  0
 53 54  1  0
 53 61  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 61 62  1  0
M  END
> <Synonyms>
PIP(18:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB09953

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16614

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 70 70  0  0  1  0            999 V2000
   26.5060  -10.4120    0.0000 O   0  0
   25.7920  -10.0000    0.0000 C   0  0
   25.0770  -10.4120    0.0000 C   0  0  2  0  0  0
   24.3630  -10.0000    0.0000 C   0  0
   23.6480  -10.4120    0.0000 O   0  0
   25.0770  -11.2370    0.0000 O   0  0
   27.2210  -10.0000    0.0000 C   0  0
   27.2210   -9.1750    0.0000 O   0  0
   24.3630  -11.6500    0.0000 C   0  0
   23.6480  -11.2370    0.0000 O   0  0
   18.6470  -10.0000    0.0000 C   0  0  1  0  0  0
   17.9330   -9.5870    0.0000 C   0  0
   17.2180  -10.0000    0.0000 C   0  0
   17.2180  -10.8250    0.0000 C   0  0
   17.9330  -11.2370    0.0000 C   0  0  2  0  0  0
   18.6470  -10.8250    0.0000 C   0  0
   19.3620   -9.5870    0.0000 O   0  0
   17.9330   -8.7620    0.0000 O   0  0
   17.9330  -12.0620    0.0000 O   0  0
   16.5040  -11.2370    0.0000 O   0  0
   16.5040   -9.5870    0.0000 O   0  0
   19.3620  -11.2370    0.0000 O   0  0
   21.5050  -10.0000    0.0000 C   0  0
   22.2190  -10.4120    0.0000 C   0  0  1  0  0  0
   22.9340  -10.0000    0.0000 C   0  0
   20.7900  -10.4120    0.0000 O   0  0
   20.0760  -10.0000    0.0000 P   0  0
   19.6640  -10.7140    0.0000 O   0  0
   20.4880   -9.2850    0.0000 O   0  0
   22.2190  -11.2370    0.0000 O   0  0
   17.2180  -12.4750    0.0000 P   0  0
   16.8060  -11.7600    0.0000 O   0  0
   17.6310  -13.1890    0.0000 O   0  0
   16.5040  -12.8870    0.0000 O   0  0
   31.5080  -10.0000    0.0000 C   0  0
   30.7930  -10.4120    0.0000 C   0  0
   30.0790  -10.0000    0.0000 C   0  0
   29.3640  -10.4120    0.0000 C   0  0
   28.6500  -10.0000    0.0000 C   0  0
   27.9350  -10.4120    0.0000 C   0  0
   35.7940  -10.0000    0.0000 C   0  0
   35.0800  -10.4120    0.0000 C   0  0
   34.3650  -10.0000    0.0000 C   0  0
   33.6510  -10.4120    0.0000 C   0  0
   32.9360  -10.0000    0.0000 C   0  0
   32.2220  -10.4120    0.0000 C   0  0
   36.5090  -10.4120    0.0000 C   0  0
   37.2230  -10.0000    0.0000 C   0  0
   37.9380  -10.4120    0.0000 C   0  0
   38.6520  -10.0000    0.0000 C   0  0
   39.3670  -10.4120    0.0000 C   0  0
   22.2190  -12.8870    0.0000 C   0  0
   21.5050  -12.4750    0.0000 C   0  0
   20.7900  -13.7120    0.0000 C   0  0
   21.5050  -14.1250    0.0000 C   0  0
   17.9330  -15.3620    0.0000 C   0  0
   18.6470  -14.9500    0.0000 C   0  0
   19.3620  -15.3620    0.0000 C   0  0
   20.0760  -14.9500    0.0000 C   0  0
   20.7900  -15.3620    0.0000 C   0  0
   21.5050  -14.9500    0.0000 C   0  0
   20.7900  -12.8870    0.0000 C   0  0
   22.9340  -14.1250    0.0000 C   0  0
   22.2190  -13.7120    0.0000 C   0  0
   17.2180  -14.9500    0.0000 C   0  0
   16.5040  -15.3620    0.0000 C   0  0
   15.7890  -14.9500    0.0000 C   0  0
   24.3630  -12.4750    0.0000 C   0  0
   23.6480  -12.8870    0.0000 C   0  0
   23.6480  -13.7120    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 25  1  0
  6  9  1  0
  7  8  2  0
  7 40  1  0
  9 10  2  0
  9 68  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 27  1  0
 19 31  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 24 30  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 46  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 47  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 52 64  1  0
 53 62  2  0
 54 55  1  0
 54 62  1  0
 55 61  2  0
 56 57  1  0
 56 65  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  2  0
 63 70  1  0
 65 66  1  0
 66 67  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
PIP(18:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09954

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16615

> <Molecular_Formula>
C50H92O18P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.575894

$$$$

  SciTegic01210910592D

 70 70  0  0  1  0            999 V2000
   27.0030  -11.0150    0.0000 O   0  0
   26.2890  -10.6030    0.0000 C   0  0
   25.5740  -11.0150    0.0000 C   0  0  2  0  0  0
   25.5740  -11.8400    0.0000 C   0  0
   24.8600  -12.2530    0.0000 O   0  0
   24.8600  -10.6030    0.0000 O   0  0
   27.7180  -10.6030    0.0000 C   0  0
   27.7180   -9.7780    0.0000 O   0  0
   24.1450  -11.0150    0.0000 C   0  0
   24.1450  -11.8400    0.0000 O   0  0
   22.7160  -16.7900    0.0000 C   0  0  1  0  0  0
   22.0020  -16.3780    0.0000 C   0  0
   21.2870  -16.7900    0.0000 C   0  0
   21.2870  -17.6150    0.0000 C   0  0
   22.0020  -18.0280    0.0000 C   0  0  2  0  0  0
   22.7160  -17.6150    0.0000 C   0  0
   23.4310  -16.3780    0.0000 O   0  0
   22.0020  -15.5530    0.0000 O   0  0
   22.0020  -18.8530    0.0000 O   0  0
   20.5730  -18.0280    0.0000 O   0  0
   20.5730  -16.3780    0.0000 O   0  0
   23.4310  -18.0280    0.0000 O   0  0
   24.1450  -14.3150    0.0000 C   0  0
   24.1450  -13.4900    0.0000 C   0  0  1  0  0  0
   24.8600  -13.0780    0.0000 C   0  0
   23.4310  -14.7280    0.0000 O   0  0
   23.4310  -15.5530    0.0000 P   0  0
   24.2560  -15.5530    0.0000 O   0  0
   22.6060  -15.5530    0.0000 O   0  0
   23.4310  -13.0780    0.0000 O   0  0
   21.2870  -19.2650    0.0000 P   0  0
   20.8750  -18.5510    0.0000 O   0  0
   21.7000  -19.9800    0.0000 O   0  0
   20.5730  -19.6780    0.0000 O   0  0
   32.0040  -10.6030    0.0000 C   0  0
   31.2900  -11.0150    0.0000 C   0  0
   30.5750  -10.6030    0.0000 C   0  0
   29.8610  -11.0150    0.0000 C   0  0
   29.1460  -10.6030    0.0000 C   0  0
   28.4320  -11.0150    0.0000 C   0  0
   36.2910  -10.6030    0.0000 C   0  0
   35.5770  -11.0150    0.0000 C   0  0
   34.8620  -10.6030    0.0000 C   0  0
   34.1480  -11.0150    0.0000 C   0  0
   33.4330  -10.6030    0.0000 C   0  0
   32.7190  -11.0150    0.0000 C   0  0
   37.0060  -11.0150    0.0000 C   0  0
   37.7200  -10.6030    0.0000 C   0  0
   38.4350  -11.0150    0.0000 C   0  0
   39.1490  -10.6030    0.0000 C   0  0
   39.8640  -11.0150    0.0000 C   0  0
   18.4290  -11.8400    0.0000 C   0  0
   17.7150  -12.2530    0.0000 C   0  0
   17.0000  -11.0150    0.0000 C   0  0
   16.2860  -10.6030    0.0000 C   0  0
   18.4290   -6.8900    0.0000 C   0  0
   17.7150   -7.3030    0.0000 C   0  0
   17.7150   -8.1280    0.0000 C   0  0
   17.0000   -8.5400    0.0000 C   0  0
   17.0000   -9.3650    0.0000 C   0  0
   16.2860   -9.7780    0.0000 C   0  0
   17.0000  -11.8400    0.0000 C   0  0
   19.8580  -11.0150    0.0000 C   0  0
   19.1440  -10.6030    0.0000 C   0  0
   18.4290  -11.0150    0.0000 C   0  0
   22.7160  -11.0150    0.0000 C   0  0
   23.4310  -10.6030    0.0000 C   0  0
   22.0020  -10.6030    0.0000 C   0  0
   21.2870  -11.0150    0.0000 C   0  0
   20.5730  -10.6030    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 25  1  0
  6  9  1  0
  7  8  2  0
  7 40  1  0
  9 10  2  0
  9 67  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 27  1  0
 19 31  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 24 30  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 46  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 47  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 52 65  1  0
 53 62  2  0
 54 55  1  0
 54 62  1  0
 55 61  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  1  0
 63 70  1  0
 64 65  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
PIP(18:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09955

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16616

> <Molecular_Formula>
C50H92O18P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.575894

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.3260   -4.3640    0.0000 O   0  0
   14.6120   -4.7760    0.0000 C   0  0
   13.8970   -4.3640    0.0000 C   0  0  2  0  0  0
   13.8970   -3.5390    0.0000 C   0  0
   14.6120   -3.1260    0.0000 O   0  0
   13.1830   -4.7760    0.0000 O   0  0
   16.0410   -4.7760    0.0000 C   0  0
   16.0410   -5.6010    0.0000 O   0  0
   12.4680   -4.3640    0.0000 C   0  0
   12.4680   -3.5390    0.0000 O   0  0
   15.3260   -1.0640    0.0000 C   0  0  1  0  0  0
   16.0410   -1.4760    0.0000 C   0  0
   16.7550   -1.0640    0.0000 C   0  0
   16.7550   -0.2390    0.0000 C   0  0
   16.0410    0.1740    0.0000 C   0  0  2  0  0  0
   15.3260   -0.2390    0.0000 C   0  0
   14.6120   -1.4760    0.0000 O   0  0
   16.0410   -2.3010    0.0000 O   0  0
   16.0410    0.9990    0.0000 O   0  0
   17.4690    0.1740    0.0000 O   0  0
   17.4690   -1.4760    0.0000 O   0  0
   14.6120    0.1740    0.0000 O   0  0
   14.6120   -2.3010    0.0000 P   0  0
   13.7860   -2.3010    0.0000 O   0  0
   15.4360   -2.3010    0.0000 O   0  0
   16.7550    1.4110    0.0000 P   0  0
   17.1680    0.6970    0.0000 O   0  0
   16.3430    2.1260    0.0000 O   0  0
   17.4690    1.8240    0.0000 O   0  0
   11.7540   -4.7760    0.0000 C   0  0
   28.1860   -4.3640    0.0000 C   0  0
   26.7580   -4.3640    0.0000 C   0  0
   25.3290   -4.3640    0.0000 C   0  0
   19.6130   -4.3640    0.0000 C   0  0
   18.8980   -4.7760    0.0000 C   0  0
   18.1840   -4.3640    0.0000 C   0  0
   17.4690   -4.7760    0.0000 C   0  0
   20.3270   -4.7760    0.0000 C   0  0
   21.0420   -4.3640    0.0000 C   0  0
   21.7560   -4.7760    0.0000 C   0  0
   22.4710   -4.3640    0.0000 C   0  0
   23.1850   -4.7760    0.0000 C   0  0
   23.9000   -4.3640    0.0000 C   0  0
   24.6140   -4.7760    0.0000 C   0  0
   26.0430   -4.7760    0.0000 C   0  0
   27.4720   -4.7760    0.0000 C   0  0
   16.7550   -4.3640    0.0000 C   0  0
   11.0390   -4.3640    0.0000 C   0  0
    9.6100   -6.0140    0.0000 C   0  0
   10.3250   -5.6010    0.0000 C   0  0
   11.0390   -6.0140    0.0000 C   0  0
   11.0390   -6.8390    0.0000 C   0  0
   11.7540   -7.2510    0.0000 C   0  0
    9.6100   -8.4890    0.0000 C   0  0
    8.8960   -7.2510    0.0000 C   0  0
    8.1810   -6.8390    0.0000 C   0  0
    8.8960   -5.6010    0.0000 C   0  0
    8.8960   -4.7760    0.0000 C   0  0
   10.3250   -4.7760    0.0000 C   0  0
    9.6100   -4.3640    0.0000 C   0  0
    8.1810   -6.0140    0.0000 C   0  0
    8.8960   -8.0760    0.0000 C   0  0
   10.3250   -8.0760    0.0000 C   0  0
   11.7540   -8.0760    0.0000 C   0  0
   11.0390   -8.4890    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 23  1  0
  6  9  1  0
  7  8  2  0
  7 47  1  0
  9 10  2  0
  9 30  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 23  1  0
 19 26  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 48  1  0
 31 46  1  0
 32 45  1  0
 32 46  1  0
 33 44  1  0
 33 45  1  0
 34 35  1  0
 34 38  1  0
 35 36  1  0
 36 37  1  0
 37 47  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 48 59  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 64  1  0
 54 62  2  0
 54 63  1  0
 55 56  1  0
 55 62  1  0
 56 61  2  0
 57 58  1  0
 57 61  1  0
 58 60  2  0
 59 60  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09956

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16617

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.4880   -5.3340    0.0000 O   0  0
   26.7730   -4.9220    0.0000 C   0  0
   26.0590   -5.3340    0.0000 C   0  0  2  0  0  0
   26.0590   -6.1590    0.0000 C   0  0
   25.3440   -6.5720    0.0000 O   0  0
   25.3440   -4.9220    0.0000 O   0  0
   28.2020   -4.9220    0.0000 C   0  0
   28.2020   -4.0970    0.0000 O   0  0
   24.6300   -5.3340    0.0000 C   0  0
   24.6300   -6.1590    0.0000 O   0  0
   24.6300   -8.6340    0.0000 C   0  0  1  0  0  0
   23.9160   -8.2220    0.0000 C   0  0
   23.2010   -8.6340    0.0000 C   0  0
   23.2010   -9.4590    0.0000 C   0  0
   23.9160   -9.8720    0.0000 C   0  0  2  0  0  0
   24.6300   -9.4590    0.0000 C   0  0
   25.3440   -8.2220    0.0000 O   0  0
   23.9160   -7.3970    0.0000 O   0  0
   23.9160  -10.6970    0.0000 O   0  0
   22.4870   -9.8720    0.0000 O   0  0
   22.4870   -8.2220    0.0000 O   0  0
   25.3440   -9.8720    0.0000 O   0  0
   25.3440   -7.3970    0.0000 P   0  0
   26.1700   -7.3970    0.0000 O   0  0
   24.5200   -7.3970    0.0000 O   0  0
   23.2010  -11.1090    0.0000 P   0  0
   22.7890  -10.3950    0.0000 O   0  0
   23.6140  -11.8240    0.0000 O   0  0
   22.4870  -11.5220    0.0000 O   0  0
   38.2050   -4.9220    0.0000 C   0  0
   32.4890   -4.9220    0.0000 C   0  0
   31.7750   -5.3340    0.0000 C   0  0
   31.0600   -4.9220    0.0000 C   0  0
   30.3460   -5.3340    0.0000 C   0  0
   29.6310   -4.9220    0.0000 C   0  0
   28.9170   -5.3340    0.0000 C   0  0
   33.2040   -5.3340    0.0000 C   0  0
   33.9180   -4.9220    0.0000 C   0  0
   34.6330   -5.3340    0.0000 C   0  0
   35.3470   -4.9220    0.0000 C   0  0
   36.0620   -5.3340    0.0000 C   0  0
   36.7760   -4.9220    0.0000 C   0  0
   37.4900   -5.3340    0.0000 C   0  0
   38.9190   -5.3340    0.0000 C   0  0
   39.6340   -4.9220    0.0000 C   0  0
   40.3480   -5.3340    0.0000 C   0  0
   23.9160   -4.9220    0.0000 C   0  0
   23.2010   -5.3340    0.0000 C   0  0
   22.4870   -4.9220    0.0000 C   0  0
   21.7720   -5.3340    0.0000 C   0  0
   21.0580   -4.9220    0.0000 C   0  0
   20.3430   -5.3340    0.0000 C   0  0
   20.3430   -2.8590    0.0000 C   0  0
   21.7720   -2.8590    0.0000 C   0  0
   22.4870   -2.4470    0.0000 C   0  0
   23.2010   -3.6840    0.0000 C   0  0
   23.9160   -4.0970    0.0000 C   0  0
   23.9160   -2.4470    0.0000 C   0  0
   24.6300   -2.8590    0.0000 C   0  0
   24.6300   -3.6840    0.0000 C   0  0
   23.2010   -2.8590    0.0000 C   0  0
   21.0580   -2.4470    0.0000 C   0  0
   20.3430   -3.6840    0.0000 C   0  0
   19.6290   -4.9220    0.0000 C   0  0
   19.6290   -4.0970    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  5 23  1  0
  6  9  1  0
  7  8  2  0
  7 36  1  0
  9 10  2  0
  9 47  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 23  1  0
 19 26  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 43  1  0
 30 44  1  0
 31 32  1  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 44 45  1  0
 45 46  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 64  1  0
 53 62  2  0
 53 63  1  0
 54 55  1  0
 54 62  1  0
 55 61  2  0
 56 57  1  0
 56 61  1  0
 57 60  2  0
 58 59  1  0
 59 60  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09957

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16618

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   14.9670   -4.6950    0.0000 O   0  0
   14.2530   -5.1070    0.0000 C   0  0
   14.2530   -5.9320    0.0000 O   0  0
   13.5380   -4.6950    0.0000 C   0  0
    9.9660   -5.1070    0.0000 C   0  0
   10.6800   -4.6950    0.0000 C   0  0
   11.3950   -5.1070    0.0000 C   0  0
   12.1090   -4.6950    0.0000 C   0  0
   12.8240   -5.1070    0.0000 C   0  0
    9.2520   -4.6950    0.0000 C   0  0
    8.5370   -5.1070    0.0000 C   0  0
    7.8230   -4.6950    0.0000 C   0  0
    7.1080   -5.1070    0.0000 C   0  0
    4.2500   -0.9820    0.0000 C   0  0
    4.9650   -1.3950    0.0000 C   0  0
    4.9650   -2.2200    0.0000 C   0  0
    5.6790   -2.6320    0.0000 C   0  0
    5.6790   -3.4570    0.0000 C   0  0
    6.3940   -3.8700    0.0000 C   0  0
    6.3940   -4.6950    0.0000 C   0  0
   17.8250   -1.3950    0.0000 C   0  0  1  0  0  0
   18.5400   -1.8070    0.0000 C   0  0
   19.2540   -1.3950    0.0000 C   0  0
   19.2540   -0.5700    0.0000 C   0  0
   18.5400   -0.1570    0.0000 C   0  0  2  0  0  0
   17.8250   -0.5700    0.0000 C   0  0
   17.1110   -1.8070    0.0000 O   0  0
   18.5400   -2.6320    0.0000 O   0  0
   18.5400    0.6680    0.0000 O   0  0
   19.9690   -0.1570    0.0000 O   0  0
   19.9690   -1.8070    0.0000 O   0  0
   17.1110   -0.1570    0.0000 O   0  0
   16.3960   -3.8700    0.0000 C   0  0
   16.3960   -4.6950    0.0000 C   0  0  1  0  0  0
   15.6820   -5.1070    0.0000 C   0  0
   17.1110   -3.4570    0.0000 O   0  0
   17.1110   -2.6320    0.0000 P   0  0
   16.2860   -2.6320    0.0000 O   0  0
   17.9360   -2.6320    0.0000 O   0  0
   17.1110   -5.1070    0.0000 O   0  0
   19.2540    1.0800    0.0000 P   0  0
   19.6670    0.3660    0.0000 O   0  0
   18.8420    1.7950    0.0000 O   0  0
   19.9690    1.4930    0.0000 O   0  0
   18.5400   -5.1070    0.0000 C   0  0
   17.8250   -4.6950    0.0000 C   0  0
   17.8250   -3.8700    0.0000 O   0  0
   22.8260   -5.1070    0.0000 C   0  0
   22.1120   -4.6950    0.0000 C   0  0
   21.3980   -5.1070    0.0000 C   0  0
   20.6830   -4.6950    0.0000 C   0  0
   19.9690   -5.1070    0.0000 C   0  0
   19.2540   -4.6950    0.0000 C   0  0
   23.5410   -4.6950    0.0000 C   0  0
   24.2550   -5.1070    0.0000 C   0  0
   24.9700   -4.6950    0.0000 C   0  0
   25.6840   -5.1070    0.0000 C   0  0
   26.3990   -4.6950    0.0000 C   0  0
   27.1130   -5.1070    0.0000 C   0  0
   27.8280   -4.6950    0.0000 C   0  0
   28.5420   -5.1070    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  4  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 20  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 53  1  0
 46 47  2  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:1(11Z)/16:0)

> <Source_Id>
HMDB09958

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16619

> <Molecular_Formula>
C43H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.507814

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   29.4860   -5.4470    0.0000 O   0  0
   28.7720   -5.0350    0.0000 C   0  0
   28.7720   -4.2100    0.0000 O   0  0
   28.0570   -5.4470    0.0000 C   0  0
   27.3430   -5.0350    0.0000 C   0  0
   24.4850   -5.0350    0.0000 C   0  0
   25.1990   -5.4470    0.0000 C   0  0
   25.9140   -5.0350    0.0000 C   0  0
   26.6280   -5.4470    0.0000 C   0  0
   23.7700   -5.4470    0.0000 C   0  0
   23.0560   -5.0350    0.0000 C   0  0
   22.3420   -5.4470    0.0000 C   0  0
   21.6270   -5.0350    0.0000 C   0  0
   23.7700   -0.4970    0.0000 C   0  0
   23.7700   -1.3220    0.0000 C   0  0
   23.0560   -1.7350    0.0000 C   0  0
   23.0560   -2.5600    0.0000 C   0  0
   22.3420   -2.9720    0.0000 C   0  0
   22.3420   -3.7970    0.0000 C   0  0
   21.6270   -4.2100    0.0000 C   0  0
   29.4860   -8.7470    0.0000 C   0  0  1  0  0  0
   28.7720   -8.3350    0.0000 C   0  0
   28.0570   -8.7470    0.0000 C   0  0
   28.0570   -9.5720    0.0000 C   0  0
   28.7720   -9.9850    0.0000 C   0  0  2  0  0  0
   29.4860   -9.5720    0.0000 C   0  0
   30.2010   -8.3350    0.0000 O   0  0
   28.7720   -7.5100    0.0000 O   0  0
   28.7720  -10.8100    0.0000 O   0  0
   27.3430   -9.9850    0.0000 O   0  0
   27.3430   -8.3350    0.0000 O   0  0
   30.2010   -9.9850    0.0000 O   0  0
   30.9150   -6.2720    0.0000 C   0  0
   30.9150   -5.4470    0.0000 C   0  0  1  0  0  0
   30.2010   -5.0350    0.0000 C   0  0
   30.2010   -6.6850    0.0000 O   0  0
   30.2010   -7.5100    0.0000 P   0  0
   31.0260   -7.5100    0.0000 O   0  0
   29.3760   -7.5100    0.0000 O   0  0
   31.6300   -5.0350    0.0000 O   0  0
   28.0570  -11.2220    0.0000 P   0  0
   27.6450  -10.5080    0.0000 O   0  0
   28.4700  -11.9360    0.0000 O   0  0
   27.3430  -11.6350    0.0000 O   0  0
   32.3440   -5.4470    0.0000 C   0  0
   32.3440   -6.2720    0.0000 O   0  0
   33.0590   -5.0350    0.0000 C   0  0
   36.6310   -5.4470    0.0000 C   0  0
   35.9160   -5.0350    0.0000 C   0  0
   35.2020   -5.4470    0.0000 C   0  0
   34.4880   -5.0350    0.0000 C   0  0
   33.7730   -5.4470    0.0000 C   0  0
   37.3450   -5.0350    0.0000 C   0  0
   38.0600   -5.4470    0.0000 C   0  0
   35.9160   -9.9850    0.0000 C   0  0
   35.9160   -9.1600    0.0000 C   0  0
   36.6310   -8.7470    0.0000 C   0  0
   36.6310   -7.9220    0.0000 C   0  0
   37.3450   -7.5100    0.0000 C   0  0
   37.3450   -6.6850    0.0000 C   0  0
   38.0600   -6.2720    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  9  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 20  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 45  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  2  0
 45 47  1  0
 47 52  1  0
 48 49  1  0
 48 53  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 54  1  0
 54 61  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB09959

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16620

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.1990   -4.8290    0.0000 O   0  0
   13.4850   -5.2410    0.0000 C   0  0
   13.4850   -6.0660    0.0000 O   0  0
   12.7700   -4.8290    0.0000 C   0  0
   12.0560   -5.2410    0.0000 C   0  0
    9.1980   -5.2410    0.0000 C   0  0
    9.9120   -4.8290    0.0000 C   0  0
   10.6270   -5.2410    0.0000 C   0  0
   11.3420   -4.8290    0.0000 C   0  0
    8.4840   -4.8290    0.0000 C   0  0
    7.7690   -5.2410    0.0000 C   0  0
    7.0550   -4.8290    0.0000 C   0  0
    6.3400   -5.2410    0.0000 C   0  0
    3.4820   -1.1160    0.0000 C   0  0
    4.1970   -1.5290    0.0000 C   0  0
    4.1970   -2.3540    0.0000 C   0  0
    4.9110   -2.7660    0.0000 C   0  0
    4.9110   -3.5910    0.0000 C   0  0
    5.6260   -4.0040    0.0000 C   0  0
    5.6260   -4.8290    0.0000 C   0  0
   17.0570   -1.5290    0.0000 C   0  0  1  0  0  0
   17.7720   -1.9410    0.0000 C   0  0
   18.4860   -1.5290    0.0000 C   0  0
   18.4860   -0.7040    0.0000 C   0  0
   17.7720   -0.2910    0.0000 C   0  0  2  0  0  0
   17.0570   -0.7040    0.0000 C   0  0
   16.3430   -1.9410    0.0000 O   0  0
   17.7720   -2.7660    0.0000 O   0  0
   17.7720    0.5340    0.0000 O   0  0
   19.2010   -0.2910    0.0000 O   0  0
   19.2010   -1.9410    0.0000 O   0  0
   16.3430   -0.2910    0.0000 O   0  0
   15.6280   -4.0040    0.0000 C   0  0
   15.6280   -4.8290    0.0000 C   0  0  1  0  0  0
   14.9140   -5.2410    0.0000 C   0  0
   16.3430   -3.5910    0.0000 O   0  0
   16.3430   -2.7660    0.0000 P   0  0
   15.5180   -2.7660    0.0000 O   0  0
   17.1680   -2.7660    0.0000 O   0  0
   16.3430   -5.2410    0.0000 O   0  0
   18.4860    0.9460    0.0000 P   0  0
   18.8990    0.2320    0.0000 O   0  0
   18.0740    1.6610    0.0000 O   0  0
   19.2010    1.3590    0.0000 O   0  0
   17.0570   -4.8290    0.0000 C   0  0
   17.0570   -4.0040    0.0000 O   0  0
   17.7720   -5.2410    0.0000 C   0  0
   21.3440   -4.8290    0.0000 C   0  0
   20.6300   -5.2410    0.0000 C   0  0
   19.9150   -4.8290    0.0000 C   0  0
   19.2010   -5.2410    0.0000 C   0  0
   18.4860   -4.8290    0.0000 C   0  0
   22.0580   -5.2410    0.0000 C   0  0
   24.9160   -5.2410    0.0000 C   0  0
   24.2020   -4.8290    0.0000 C   0  0
   23.4880   -5.2410    0.0000 C   0  0
   22.7730   -4.8290    0.0000 C   0  0
   25.6310   -4.8290    0.0000 C   0  0
   27.7740   -5.2410    0.0000 C   0  0
   27.0600   -4.8290    0.0000 C   0  0
   26.3450   -5.2410    0.0000 C   0  0
   28.4890   -4.8290    0.0000 C   0  0
   29.2030   -5.2410    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  9  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 20  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 45  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  2  0
 45 47  1  0
 47 52  1  0
 48 49  1  0
 48 53  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 57  1  0
 54 55  1  0
 54 58  1  0
 55 56  1  0
 56 57  1  0
 58 61  1  0
 59 60  1  0
 59 62  1  0
 60 61  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:1(11Z)/18:0)

> <Source_Id>
HMDB09960

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16621

> <Molecular_Formula>
C45H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.539114

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   30.4580   -5.4410    0.0000 O   0  0
   29.7440   -5.0280    0.0000 C   0  0
   29.7440   -4.2030    0.0000 O   0  0
   29.0290   -5.4410    0.0000 C   0  0
   28.3150   -5.0280    0.0000 C   0  0
   26.8860   -5.0280    0.0000 C   0  0
   27.6000   -5.4410    0.0000 C   0  0
   24.0280   -5.0280    0.0000 C   0  0
   24.7430   -5.4410    0.0000 C   0  0
   25.4570   -5.0280    0.0000 C   0  0
   26.1720   -5.4410    0.0000 C   0  0
   23.3140   -5.4410    0.0000 C   0  0
   22.5990   -5.0280    0.0000 C   0  0
   26.8860   -4.2030    0.0000 C   0  0
   26.1720   -3.7910    0.0000 C   0  0
   25.4570   -4.2030    0.0000 C   0  0
   24.7430   -3.7910    0.0000 C   0  0
   24.0280   -4.2030    0.0000 C   0  0
   23.3140   -3.7910    0.0000 C   0  0
   22.5990   -4.2030    0.0000 C   0  0
   27.6000   -3.7910    0.0000 C   0  0
   28.3150   -4.2030    0.0000 C   0  0
   30.4580   -8.7410    0.0000 C   0  0  1  0  0  0
   29.7440   -8.3280    0.0000 C   0  0
   29.0290   -8.7410    0.0000 C   0  0
   29.0290   -9.5660    0.0000 C   0  0
   29.7440   -9.9780    0.0000 C   0  0  2  0  0  0
   30.4580   -9.5660    0.0000 C   0  0
   31.1730   -8.3280    0.0000 O   0  0
   29.7440   -7.5030    0.0000 O   0  0
   29.7440  -10.8030    0.0000 O   0  0
   28.3150   -9.9780    0.0000 O   0  0
   28.3150   -8.3280    0.0000 O   0  0
   31.1730   -9.9780    0.0000 O   0  0
   31.8870   -6.2660    0.0000 C   0  0
   31.8870   -5.4410    0.0000 C   0  0  1  0  0  0
   31.1730   -5.0280    0.0000 C   0  0
   31.1730   -6.6780    0.0000 O   0  0
   31.1730   -7.5030    0.0000 P   0  0
   31.9980   -7.5030    0.0000 O   0  0
   30.3480   -7.5030    0.0000 O   0  0
   32.6020   -5.0280    0.0000 O   0  0
   29.0290  -11.2160    0.0000 P   0  0
   28.6170  -10.5010    0.0000 O   0  0
   29.4420  -11.9300    0.0000 O   0  0
   28.3150  -11.6280    0.0000 O   0  0
   34.0310   -5.0280    0.0000 C   0  0
   33.3160   -5.4410    0.0000 C   0  0
   33.3160   -6.2660    0.0000 O   0  0
   34.7450   -5.4410    0.0000 C   0  0
   35.4600   -5.0280    0.0000 C   0  0
   39.0320   -5.4410    0.0000 C   0  0
   38.3180   -5.0280    0.0000 C   0  0
   37.6030   -5.4410    0.0000 C   0  0
   36.8890   -5.0280    0.0000 C   0  0
   36.1740   -5.4410    0.0000 C   0  0
   39.7460   -5.0280    0.0000 C   0  0
   40.4610   -5.4410    0.0000 C   0  0
   38.3180   -9.9780    0.0000 C   0  0
   38.3180   -9.1530    0.0000 C   0  0
   39.0320   -8.7410    0.0000 C   0  0
   39.0320   -7.9160    0.0000 C   0  0
   39.7460   -7.5030    0.0000 C   0  0
   39.7460   -6.6780    0.0000 C   0  0
   40.4610   -6.2660    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  6 11  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 20  2  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 39  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  1
 36 42  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 48  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  1  0
 47 50  1  0
 48 49  2  0
 50 51  1  0
 51 56  1  0
 52 53  1  0
 52 57  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 57 58  1  0
 58 65  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(18:1(11Z)/18:1(11Z))
PIP(20:1(11Z)/18:1(15Z))

> <Source_Id>
HMDB09961
HMDB09999

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16622

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   18.4930   -4.7200    0.0000 C   0  0
   16.3500   -4.3070    0.0000 O   0  0
   17.0640   -4.7200    0.0000 C   0  0
   17.0640   -5.5450    0.0000 O   0  0
   17.7790   -4.3070    0.0000 C   0  0
   19.2080   -4.3070    0.0000 C   0  0
   22.7800   -4.7200    0.0000 C   0  0
   22.0660   -4.3070    0.0000 C   0  0
   21.3510   -4.7200    0.0000 C   0  0
   20.6370   -4.3070    0.0000 C   0  0
   19.9220   -4.7200    0.0000 C   0  0
   23.4940   -4.3070    0.0000 C   0  0
   24.2090   -4.7200    0.0000 C   0  0
   22.0660   -9.2570    0.0000 C   0  0
   22.0660   -8.4320    0.0000 C   0  0
   22.7800   -8.0200    0.0000 C   0  0
   22.7800   -7.1950    0.0000 C   0  0
   23.4940   -6.7820    0.0000 C   0  0
   23.4940   -5.9570    0.0000 C   0  0
   24.2090   -5.5450    0.0000 C   0  0
   16.3500   -1.0070    0.0000 C   0  0  1  0  0  0
   17.0640   -1.4200    0.0000 C   0  0
   17.7790   -1.0070    0.0000 C   0  0
   17.7790   -0.1820    0.0000 C   0  0
   17.0640    0.2300    0.0000 C   0  0  2  0  0  0
   16.3500   -0.1820    0.0000 C   0  0
   15.6350   -1.4200    0.0000 O   0  0
   17.0640   -2.2450    0.0000 O   0  0
   17.0640    1.0550    0.0000 O   0  0
   18.4930    0.2300    0.0000 O   0  0
   18.4930   -1.4200    0.0000 O   0  0
   15.6350    0.2300    0.0000 O   0  0
   14.9210   -3.4820    0.0000 C   0  0
   14.9210   -4.3070    0.0000 C   0  0  1  0  0  0
   15.6350   -4.7200    0.0000 C   0  0
   15.6350   -3.0700    0.0000 O   0  0
   15.6350   -2.2450    0.0000 P   0  0
   14.8100   -2.2450    0.0000 O   0  0
   16.4600   -2.2450    0.0000 O   0  0
   14.2060   -4.7200    0.0000 O   0  0
   17.7790    1.4680    0.0000 P   0  0
   18.1910    0.7530    0.0000 O   0  0
   17.3660    2.1820    0.0000 O   0  0
   18.4930    1.8800    0.0000 O   0  0
    8.4910   -4.7200    0.0000 C   0  0
   12.7770   -4.7200    0.0000 C   0  0
   13.4920   -4.3070    0.0000 C   0  0
   13.4920   -3.4820    0.0000 O   0  0
   12.0630   -4.3070    0.0000 C   0  0
   10.6340   -4.3070    0.0000 C   0  0
   11.3480   -4.7200    0.0000 C   0  0
    9.2050   -4.3070    0.0000 C   0  0
    9.9200   -4.7200    0.0000 C   0  0
    7.7760   -4.3070    0.0000 C   0  0
   12.0630   -3.4820    0.0000 C   0  0
   11.3480   -3.0700    0.0000 C   0  0
   10.6340   -3.4820    0.0000 C   0  0
    9.9200   -3.0700    0.0000 C   0  0
    9.2050   -3.4820    0.0000 C   0  0
    8.4910   -3.0700    0.0000 C   0  0
    7.7760   -3.4820    0.0000 C   0  0
   12.7770   -3.0700    0.0000 C   0  0
   12.7770   -2.2450    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  2  3  1  0
  2 35  1  0
  3  4  2  0
  3  5  1  0
  6 11  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 20  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  1
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 47  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 52  1  0
 45 54  1  0
 46 47  1  0
 46 49  1  0
 47 48  2  0
 49 51  1  0
 50 51  1  0
 50 53  1  0
 52 53  1  0
 54 61  2  0
 55 56  1  0
 55 62  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB09962

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16623

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   33.3770   -9.0560    0.0000 C   0  0
   29.8040   -9.4690    0.0000 O   0  0
   30.5190   -9.0560    0.0000 C   0  0
   31.2330   -9.4690    0.0000 C   0  0  2  0  0  0
   31.2330  -10.2940    0.0000 C   0  0
   30.5190  -10.7060    0.0000 O   0  0
   31.9480   -9.0560    0.0000 O   0  0
   29.0900   -9.0560    0.0000 C   0  0
   29.0900   -8.2310    0.0000 O   0  0
   32.6620   -9.4690    0.0000 C   0  0
   32.6620  -10.2940    0.0000 O   0  0
   28.3750   -9.4690    0.0000 C   0  0
   27.6610   -9.0560    0.0000 C   0  0
   26.9460   -9.4690    0.0000 C   0  0
   23.3740   -9.0560    0.0000 C   0  0
   24.0890   -9.4690    0.0000 C   0  0
   24.8030   -9.0560    0.0000 C   0  0
   25.5180   -9.4690    0.0000 C   0  0
   26.2320   -9.0560    0.0000 C   0  0
   22.6600   -9.4690    0.0000 C   0  0
   21.9450   -9.0560    0.0000 C   0  0
   24.0890   -4.5190    0.0000 C   0  0
   24.0890   -5.3440    0.0000 C   0  0
   23.3740   -5.7560    0.0000 C   0  0
   23.3740   -6.5810    0.0000 C   0  0
   22.6600   -6.9940    0.0000 C   0  0
   22.6600   -7.8190    0.0000 C   0  0
   21.9450   -8.2310    0.0000 C   0  0
   34.0910   -9.4690    0.0000 C   0  0
   34.8060   -9.0560    0.0000 C   0  0
   37.6640   -9.0560    0.0000 C   0  0
   36.9490   -9.4690    0.0000 C   0  0
   36.2350   -9.0560    0.0000 C   0  0
   35.5200   -9.4690    0.0000 C   0  0
   29.8040  -12.7690    0.0000 C   0  0  1  0  0  0
   29.0900  -12.3560    0.0000 C   0  0
   28.3750  -12.7690    0.0000 C   0  0
   28.3750  -13.5940    0.0000 C   0  0
   29.0900  -14.0060    0.0000 C   0  0  2  0  0  0
   29.8040  -13.5940    0.0000 C   0  0
   30.5190  -12.3560    0.0000 O   0  0
   29.0900  -11.5310    0.0000 O   0  0
   29.0900  -14.8310    0.0000 O   0  0
   27.6610  -14.0060    0.0000 O   0  0
   27.6610  -12.3560    0.0000 O   0  0
   30.5190  -14.0060    0.0000 O   0  0
   30.5190  -11.5310    0.0000 P   0  0
   31.3440  -11.5310    0.0000 O   0  0
   29.6940  -11.5310    0.0000 O   0  0
   28.3750  -15.2440    0.0000 P   0  0
   27.9630  -14.5290    0.0000 O   0  0
   28.7880  -15.9580    0.0000 O   0  0
   27.6610  -15.6560    0.0000 O   0  0
   37.6640  -10.7060    0.0000 C   0  0
   37.6640  -11.5310    0.0000 C   0  0
   33.3770  -11.5310    0.0000 C   0  0
   34.0910  -11.9440    0.0000 C   0  0
   34.8060  -11.5310    0.0000 C   0  0
   35.5200  -11.9440    0.0000 C   0  0
   36.2350  -11.5310    0.0000 C   0  0
   36.9490  -11.9440    0.0000 C   0  0
   38.3780   -9.4690    0.0000 C   0  0
   38.3780  -10.2940    0.0000 C   0  0
  1 10  1  0
  1 29  1  0
  2  3  1  0
  2  8  1  0
  4  3  1  1
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6 47  1  0
  7 10  1  0
  8  9  2  0
  8 12  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 19  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 28  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 34  1  0
 31 32  1  0
 31 62  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 35 40  1  0
 35 41  1  6
 36 37  1  0
 36 42  1  0
 37 38  1  0
 37 45  1  0
 38 39  1  0
 38 44  1  0
 39 40  1  0
 39 43  1  6
 40 46  1  0
 41 47  1  0
 43 50  1  0
 47 48  1  0
 47 49  2  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 54 55  1  0
 54 63  1  0
 55 61  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09963

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16624

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 68 68  0  0  1  0            999 V2000
   23.4400   -2.8740    0.0000 O   0  0
   22.7030   -3.2440    0.0000 C   0  0
   22.0140   -2.7910    0.0000 C   0  0  2  0  0  0
   21.2770   -3.1620    0.0000 C   0  0
   20.5870   -2.7090    0.0000 O   0  0
   22.0610   -1.9680    0.0000 O   0  0
   24.1300   -3.3270    0.0000 C   0  0
   24.0820   -4.1500    0.0000 O   0  0
   21.3720   -1.5150    0.0000 C   0  0
   20.6350   -1.8850    0.0000 O   0  0
   26.2930   -3.0380    0.0000 C   0  0
   29.8360   -3.6560    0.0000 C   0  0
   29.1460   -3.2030    0.0000 C   0  0
   28.4090   -3.5740    0.0000 C   0  0
   27.7200   -3.1210    0.0000 C   0  0
   26.9830   -3.4910    0.0000 C   0  0
   30.5730   -3.2850    0.0000 C   0  0
   31.2630   -3.7380    0.0000 C   0  0
   35.6370   -2.3380    0.0000 C   0  0
   34.9000   -2.7090    0.0000 C   0  0
   34.2110   -2.2560    0.0000 C   0  0
   33.4740   -2.6260    0.0000 C   0  0
   32.7840   -2.1740    0.0000 C   0  0
   32.0470   -2.5440    0.0000 C   0  0
   32.0000   -3.3680    0.0000 C   0  0
   25.5560   -3.4090    0.0000 C   0  0
   24.8670   -2.9560    0.0000 C   0  0
   21.4190   -0.6910    0.0000 C   0  0
   20.7300   -0.2380    0.0000 C   0  0
   20.7770    0.5860    0.0000 C   0  0
   20.0880    1.0390    0.0000 C   0  0
   20.1350    1.8620    0.0000 C   0  0
   18.7090    1.9450    0.0000 C   0  0
   18.6610    1.1210    0.0000 C   0  0
   17.2350    1.2030    0.0000 C   0  0
   16.4980    0.8330    0.0000 C   0  0
   14.5720    4.6630    0.0000 C   0  0
   14.5240    3.8390    0.0000 C   0  0
   15.2140    3.3860    0.0000 C   0  0
   15.1660    2.5620    0.0000 C   0  0
   15.8560    2.1090    0.0000 C   0  0
   15.8080    1.2860    0.0000 C   0  0
   17.9240    0.7500    0.0000 C   0  0
   19.4460    2.3150    0.0000 C   0  0
   15.5700   -2.8320    0.0000 C   0  0  1  0  0  0
   15.6180   -2.0090    0.0000 C   0  0
   14.9280   -1.5560    0.0000 C   0  0
   14.1910   -1.9260    0.0000 C   0  0
   14.1440   -2.7500    0.0000 C   0  0  2  0  0  0
   14.8330   -3.2030    0.0000 C   0  0
   16.2600   -3.2850    0.0000 O   0  0
   16.3550   -1.6380    0.0000 O   0  0
   13.4070   -3.1210    0.0000 O   0  0
   13.5020   -1.4730    0.0000 O   0  0
   14.9760   -0.7320    0.0000 O   0  0
   14.7860   -4.0270    0.0000 O   0  0
   18.4240   -2.9970    0.0000 C   0  0
   19.1600   -2.6260    0.0000 C   0  0  1  0  0  0
   19.8500   -3.0800    0.0000 C   0  0
   17.7340   -2.5440    0.0000 O   0  0
   16.9970   -2.9150    0.0000 P   0  0
   17.3680   -3.6520    0.0000 O   0  0
   16.6260   -2.1780    0.0000 O   0  0
   19.2080   -1.8030    0.0000 O   0  0
   12.7170   -2.6680    0.0000 P   0  0
   13.1700   -1.9780    0.0000 O   0  0
   12.2640   -3.3570    0.0000 O   0  0
   12.0280   -2.2150    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 59  1  0
  6  9  1  0
  7  8  2  0
  7 27  1  0
  9 10  2  0
  9 28  1  0
 11 16  1  0
 11 26  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 25  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 44  2  0
 33 34  1  0
 33 44  1  0
 34 43  2  0
 35 36  1  0
 35 43  1  0
 36 42  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 61  1  0
 53 65  1  0
 57 58  1  0
 57 60  1  0
 58 59  1  0
 58 64  1  6
 60 61  1  0
 61 62  1  0
 61 63  2  0
 65 66  2  0
 65 67  1  0
 65 68  1  0
M  END
> <Synonyms>
PIP(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09964

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16625

> <Molecular_Formula>
C48H86O18P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.528944

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.7420   -3.5900    0.0000 O   0  0
   15.7420   -0.2900    0.0000 C   0  0  1  0  0  0
   16.4570   -0.7030    0.0000 C   0  0
   17.1710   -0.2900    0.0000 C   0  0
   17.1710    0.5350    0.0000 C   0  0
   16.4570    0.9470    0.0000 C   0  0  2  0  0  0
   15.7420    0.5350    0.0000 C   0  0
   15.0280   -0.7030    0.0000 O   0  0
   16.4570   -1.5280    0.0000 O   0  0
   16.4570    1.7720    0.0000 O   0  0
   17.8860    0.9470    0.0000 O   0  0
   17.8860   -0.7030    0.0000 O   0  0
   15.0280    0.9470    0.0000 O   0  0
   14.3130   -2.7650    0.0000 C   0  0
   14.3130   -3.5900    0.0000 C   0  0  1  0  0  0
   15.0280   -4.0030    0.0000 C   0  0
   15.0280   -2.3530    0.0000 O   0  0
   15.0280   -1.5280    0.0000 P   0  0
   14.2030   -1.5280    0.0000 O   0  0
   15.8530   -1.5280    0.0000 O   0  0
   13.5990   -4.0030    0.0000 O   0  0
   17.1710    2.1850    0.0000 P   0  0
   17.5840    1.4700    0.0000 O   0  0
   16.7590    2.8990    0.0000 O   0  0
   17.8860    2.5970    0.0000 O   0  0
   22.1720    0.1220    0.0000 C   0  0
   22.8870   -0.2900    0.0000 C   0  0
   22.8870   -1.1150    0.0000 C   0  0
   23.6020   -1.5280    0.0000 C   0  0
   23.6020   -2.3530    0.0000 C   0  0
   24.3160   -2.7650    0.0000 C   0  0
   24.3160   -3.5900    0.0000 C   0  0
   23.6020   -4.0030    0.0000 C   0  0
   22.8870   -3.5900    0.0000 C   0  0
   22.1720   -4.0030    0.0000 C   0  0
   21.4580   -3.5900    0.0000 C   0  0
   20.7440   -4.0030    0.0000 C   0  0
   20.0290   -3.5900    0.0000 C   0  0
   19.3150   -4.0030    0.0000 C   0  0
   18.6000   -3.5900    0.0000 C   0  0
   17.8860   -4.0030    0.0000 C   0  0
   17.1710   -3.5900    0.0000 C   0  0
   16.4570   -4.0030    0.0000 C   0  0
   16.4570   -4.8280    0.0000 O   0  0
   13.5990  -11.4280    0.0000 C   0  0
   12.8840  -11.0150    0.0000 C   0  0
   12.8840  -10.1900    0.0000 C   0  0
   12.1700   -9.7780    0.0000 C   0  0
   12.1700   -8.9530    0.0000 C   0  0
   11.4560   -8.5400    0.0000 C   0  0
   11.4560   -7.7150    0.0000 C   0  0
   10.7410   -7.3030    0.0000 C   0  0
   10.0260   -7.7150    0.0000 C   0  0
    9.3120   -7.3030    0.0000 C   0  0
    9.3120   -6.4780    0.0000 C   0  0
    8.5980   -6.0650    0.0000 C   0  0
    8.5980   -5.2400    0.0000 C   0  0
    9.3120   -4.8280    0.0000 C   0  0
    9.3120   -4.0030    0.0000 C   0  0
   10.0260   -3.5900    0.0000 C   0  0
   10.7410   -4.0030    0.0000 C   0  0
   11.4560   -3.5900    0.0000 C   0  0
   12.1700   -4.0030    0.0000 C   0  0
   12.8840   -3.5900    0.0000 C   0  0
   12.8840   -2.7650    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 21  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09965

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16626

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   28.2130   -4.5090    0.0000 O   0  0
   25.3550   -7.8090    0.0000 C   0  0  1  0  0  0
   24.6410   -7.3970    0.0000 C   0  0
   23.9260   -7.8090    0.0000 C   0  0
   23.9260   -8.6340    0.0000 C   0  0
   24.6410   -9.0470    0.0000 C   0  0  2  0  0  0
   25.3550   -8.6340    0.0000 C   0  0
   26.0700   -7.3970    0.0000 O   0  0
   24.6410   -6.5720    0.0000 O   0  0
   24.6410   -9.8720    0.0000 O   0  0
   23.2120   -9.0470    0.0000 O   0  0
   23.2120   -7.3970    0.0000 O   0  0
   26.0700   -9.0470    0.0000 O   0  0
   26.7840   -5.3340    0.0000 C   0  0
   26.7840   -4.5090    0.0000 C   0  0  1  0  0  0
   27.4990   -4.0970    0.0000 C   0  0
   26.0700   -5.7470    0.0000 O   0  0
   26.0700   -6.5720    0.0000 P   0  0
   26.8950   -6.5720    0.0000 O   0  0
   25.2450   -6.5720    0.0000 O   0  0
   26.0700   -4.0970    0.0000 O   0  0
   23.9260  -10.2840    0.0000 P   0  0
   23.5140   -9.5700    0.0000 O   0  0
   24.3390  -10.9990    0.0000 O   0  0
   23.2120  -10.6970    0.0000 O   0  0
   31.7850   -3.2720    0.0000 C   0  0
   32.5000   -2.8590    0.0000 C   0  0
   33.2140   -3.2720    0.0000 C   0  0
   33.9290   -2.8590    0.0000 C   0  0
   34.6430   -3.2720    0.0000 C   0  0
   35.3580   -2.8590    0.0000 C   0  0
   36.0720   -3.2720    0.0000 C   0  0
   36.0720   -4.0970    0.0000 C   0  0
   35.3580   -4.5090    0.0000 C   0  0
   34.6430   -4.0970    0.0000 C   0  0
   33.9290   -4.5090    0.0000 C   0  0
   33.2140   -4.0970    0.0000 C   0  0
   32.5000   -4.5090    0.0000 C   0  0
   31.7850   -4.0970    0.0000 C   0  0
   31.0710   -4.5090    0.0000 C   0  0
   30.3560   -4.0970    0.0000 C   0  0
   29.6420   -4.5090    0.0000 C   0  0
   28.9280   -4.0970    0.0000 C   0  0
   28.9280   -3.2720    0.0000 O   0  0
   22.4970   -5.3340    0.0000 C   0  0
   21.7830   -5.7470    0.0000 C   0  0
   21.7830   -6.5720    0.0000 C   0  0
   21.0680   -6.9840    0.0000 C   0  0
   21.0680   -7.8090    0.0000 C   0  0
   20.3540   -8.2220    0.0000 C   0  0
   19.6390   -7.8090    0.0000 C   0  0
   19.6390   -6.9840    0.0000 C   0  0
   18.9250   -6.5720    0.0000 C   0  0
   18.9250   -5.7470    0.0000 C   0  0
   19.6390   -5.3340    0.0000 C   0  0
   19.6390   -4.5090    0.0000 C   0  0
   20.3540   -4.0970    0.0000 C   0  0
   21.0680   -4.5090    0.0000 C   0  0
   21.7830   -4.0970    0.0000 C   0  0
   22.4970   -4.5090    0.0000 C   0  0
   23.2120   -4.0970    0.0000 C   0  0
   23.9260   -4.5090    0.0000 C   0  0
   24.6410   -4.0970    0.0000 C   0  0
   25.3550   -4.5090    0.0000 C   0  0
   25.3550   -5.3340    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  6
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09966

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16627

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.8500   -3.9650    0.0000 O   0  0
   15.8500   -0.6650    0.0000 C   0  0  1  0  0  0
   16.5650   -1.0780    0.0000 C   0  0
   17.2800   -0.6650    0.0000 C   0  0
   17.2800    0.1600    0.0000 C   0  0
   16.5650    0.5720    0.0000 C   0  0  2  0  0  0
   15.8500    0.1600    0.0000 C   0  0
   15.1360   -1.0780    0.0000 O   0  0
   16.5650   -1.9030    0.0000 O   0  0
   16.5650    1.3970    0.0000 O   0  0
   17.9940    0.5720    0.0000 O   0  0
   17.9940   -1.0780    0.0000 O   0  0
   15.1360    0.5720    0.0000 O   0  0
   14.4220   -3.1400    0.0000 C   0  0
   14.4220   -3.9650    0.0000 C   0  0  1  0  0  0
   15.1360   -4.3780    0.0000 C   0  0
   15.1360   -2.7280    0.0000 O   0  0
   15.1360   -1.9030    0.0000 P   0  0
   14.3110   -1.9030    0.0000 O   0  0
   15.9610   -1.9030    0.0000 O   0  0
   13.7070   -4.3780    0.0000 O   0  0
   17.2800    1.8100    0.0000 P   0  0
   17.6920    1.0950    0.0000 O   0  0
   16.8670    2.5240    0.0000 O   0  0
   17.9940    2.2220    0.0000 O   0  0
   22.2810   -0.2530    0.0000 C   0  0
   22.9950   -0.6650    0.0000 C   0  0
   22.9950   -1.4900    0.0000 C   0  0
   23.7100   -1.9030    0.0000 C   0  0
   23.7100   -2.7280    0.0000 C   0  0
   24.4240   -3.1400    0.0000 C   0  0
   24.4240   -3.9650    0.0000 C   0  0
   23.7100   -4.3780    0.0000 C   0  0
   22.9950   -3.9650    0.0000 C   0  0
   22.2810   -4.3780    0.0000 C   0  0
   21.5660   -3.9650    0.0000 C   0  0
   20.8520   -4.3780    0.0000 C   0  0
   20.1370   -3.9650    0.0000 C   0  0
   19.4230   -4.3780    0.0000 C   0  0
   18.7080   -3.9650    0.0000 C   0  0
   17.9940   -4.3780    0.0000 C   0  0
   17.2800   -3.9650    0.0000 C   0  0
   16.5650   -4.3780    0.0000 C   0  0
   16.5650   -5.2030    0.0000 O   0  0
   10.1350   -5.6150    0.0000 C   0  0
   10.8490   -5.2030    0.0000 C   0  0
   11.5640   -5.6150    0.0000 C   0  0
   11.5640   -6.4400    0.0000 C   0  0
   12.2780   -6.8530    0.0000 C   0  0
   12.2780   -7.6780    0.0000 C   0  0
   11.5640   -8.0900    0.0000 C   0  0
   10.8490   -7.6780    0.0000 C   0  0
   10.1350   -8.0900    0.0000 C   0  0
    9.4200   -7.6780    0.0000 C   0  0
    9.4200   -6.8530    0.0000 C   0  0
    8.7060   -6.4400    0.0000 C   0  0
    8.7060   -5.6150    0.0000 C   0  0
    9.4200   -5.2030    0.0000 C   0  0
    9.4200   -4.3780    0.0000 C   0  0
   10.1350   -3.9650    0.0000 C   0  0
   10.8490   -4.3780    0.0000 C   0  0
   11.5640   -3.9650    0.0000 C   0  0
   12.2780   -4.3780    0.0000 C   0  0
   12.9930   -3.9650    0.0000 C   0  0
   12.9930   -3.1400    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09967

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16628

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   28.2560   -4.5780    0.0000 O   0  0
   25.3980   -7.8780    0.0000 C   0  0  1  0  0  0
   24.6840   -7.4650    0.0000 C   0  0
   23.9700   -7.8780    0.0000 C   0  0
   23.9700   -8.7030    0.0000 C   0  0
   24.6840   -9.1150    0.0000 C   0  0  2  0  0  0
   25.3980   -8.7030    0.0000 C   0  0
   26.1130   -7.4650    0.0000 O   0  0
   24.6840   -6.6400    0.0000 O   0  0
   24.6840   -9.9400    0.0000 O   0  0
   23.2550   -9.1150    0.0000 O   0  0
   23.2550   -7.4650    0.0000 O   0  0
   26.1130   -9.1150    0.0000 O   0  0
   26.8270   -5.4030    0.0000 C   0  0
   26.8270   -4.5780    0.0000 C   0  0  1  0  0  0
   27.5420   -4.1650    0.0000 C   0  0
   26.1130   -5.8150    0.0000 O   0  0
   26.1130   -6.6400    0.0000 P   0  0
   26.9380   -6.6400    0.0000 O   0  0
   25.2880   -6.6400    0.0000 O   0  0
   26.1130   -4.1650    0.0000 O   0  0
   23.9700  -10.3530    0.0000 P   0  0
   23.5570   -9.6380    0.0000 O   0  0
   24.3820  -11.0670    0.0000 O   0  0
   23.2550  -10.7650    0.0000 O   0  0
   31.8290   -3.3400    0.0000 C   0  0
   32.5430   -2.9280    0.0000 C   0  0
   33.2580   -3.3400    0.0000 C   0  0
   33.9720   -2.9280    0.0000 C   0  0
   34.6870   -3.3400    0.0000 C   0  0
   35.4010   -2.9280    0.0000 C   0  0
   36.1160   -3.3400    0.0000 C   0  0
   36.1160   -4.1650    0.0000 C   0  0
   35.4010   -4.5780    0.0000 C   0  0
   34.6870   -4.1650    0.0000 C   0  0
   33.9720   -4.5780    0.0000 C   0  0
   33.2580   -4.1650    0.0000 C   0  0
   32.5430   -4.5780    0.0000 C   0  0
   31.8290   -4.1650    0.0000 C   0  0
   31.1140   -4.5780    0.0000 C   0  0
   30.4000   -4.1650    0.0000 C   0  0
   29.6850   -4.5780    0.0000 C   0  0
   28.9710   -4.1650    0.0000 C   0  0
   28.9710   -3.3400    0.0000 O   0  0
   23.2550   -6.6400    0.0000 C   0  0
   22.5410   -7.0530    0.0000 C   0  0
   22.5410   -7.8780    0.0000 C   0  0
   21.8260   -8.2900    0.0000 C   0  0
   21.1120   -7.8780    0.0000 C   0  0
   20.3970   -8.2900    0.0000 C   0  0
   19.6830   -7.8780    0.0000 C   0  0
   19.6830   -7.0530    0.0000 C   0  0
   18.9680   -6.6400    0.0000 C   0  0
   18.9680   -5.8150    0.0000 C   0  0
   19.6830   -5.4030    0.0000 C   0  0
   19.6830   -4.5780    0.0000 C   0  0
   20.3970   -4.1650    0.0000 C   0  0
   21.1120   -4.5780    0.0000 C   0  0
   21.8260   -4.1650    0.0000 C   0  0
   22.5410   -4.5780    0.0000 C   0  0
   23.2550   -4.1650    0.0000 C   0  0
   23.9700   -4.5780    0.0000 C   0  0
   24.6840   -4.1650    0.0000 C   0  0
   25.3980   -4.5780    0.0000 C   0  0
   25.3980   -5.4030    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 21  1  6
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09968

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16629

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   34.6060   -7.6470    0.0000 C   0  0
   31.0340  -11.3600    0.0000 C   0  0  1  0  0  0
   30.3190  -10.9470    0.0000 C   0  0
   29.6050  -11.3600    0.0000 C   0  0
   29.6050  -12.1850    0.0000 C   0  0
   30.3190  -12.5970    0.0000 C   0  0  2  0  0  0
   31.0340  -12.1850    0.0000 C   0  0
   31.7480  -10.9470    0.0000 O   0  0
   30.3190  -10.1220    0.0000 O   0  0
   30.3190  -13.4220    0.0000 O   0  0
   28.8900  -12.5970    0.0000 O   0  0
   28.8900  -10.9470    0.0000 O   0  0
   31.7480  -12.5970    0.0000 O   0  0
   32.4630   -8.8850    0.0000 C   0  0
   32.4630   -8.0600    0.0000 C   0  0  1  0  0  0
   31.7480   -7.6470    0.0000 C   0  0
   31.7480   -9.2970    0.0000 O   0  0
   31.7480  -10.1220    0.0000 P   0  0
   32.5730  -10.1220    0.0000 O   0  0
   30.9230  -10.1220    0.0000 O   0  0
   29.6050  -13.8350    0.0000 P   0  0
   29.1920  -13.1200    0.0000 O   0  0
   30.0170  -14.5490    0.0000 O   0  0
   28.8900  -14.2470    0.0000 O   0  0
   31.0340   -8.0600    0.0000 O   0  0
   30.3190   -7.6470    0.0000 C   0  0
   30.3190   -6.8220    0.0000 O   0  0
   33.1770   -7.6470    0.0000 O   0  0
   33.8920   -8.0600    0.0000 C   0  0
   33.8920   -8.8850    0.0000 O   0  0
   29.6050   -8.0600    0.0000 C   0  0
   28.1760   -8.0600    0.0000 C   0  0
   24.6040   -7.6470    0.0000 C   0  0
   25.3180   -8.0600    0.0000 C   0  0
   26.0320   -7.6470    0.0000 C   0  0
   26.7470   -8.0600    0.0000 C   0  0
   27.4610   -7.6470    0.0000 C   0  0
   23.8890   -8.0600    0.0000 C   0  0
   23.1750   -7.6470    0.0000 C   0  0
   25.3180   -3.1100    0.0000 C   0  0
   25.3180   -3.9350    0.0000 C   0  0
   24.6040   -4.3470    0.0000 C   0  0
   24.6040   -5.1720    0.0000 C   0  0
   23.8890   -5.5850    0.0000 C   0  0
   23.8890   -6.4100    0.0000 C   0  0
   23.1750   -6.8220    0.0000 C   0  0
   28.8900   -7.6470    0.0000 C   0  0
   36.0350   -7.6470    0.0000 C   0  0
   39.6070   -8.0600    0.0000 C   0  0
   38.8930   -7.6470    0.0000 C   0  0
   38.1780   -8.0600    0.0000 C   0  0
   37.4640   -7.6470    0.0000 C   0  0
   36.7500   -8.0600    0.0000 C   0  0
   40.3220   -7.6470    0.0000 C   0  0
   41.0360   -8.0600    0.0000 C   0  0
   36.7500   -8.8850    0.0000 C   0  0
   37.4640   -9.2970    0.0000 C   0  0
   38.1780   -8.8850    0.0000 C   0  0
   38.8930   -9.2970    0.0000 C   0  0
   39.6070   -8.8850    0.0000 C   0  0
   40.3220   -9.2970    0.0000 C   0  0
   41.0360   -8.8850    0.0000 C   0  0
   35.3210   -8.0600    0.0000 C   0  0
   36.0350   -9.2970    0.0000 C   0  0
   35.3210   -8.8850    0.0000 C   0  0
  1 29  1  0
  1 63  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 21  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 28  1  1
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 25 26  1  0
 26 27  2  0
 26 31  1  0
 28 29  1  0
 29 30  2  0
 31 47  1  0
 32 37  1  0
 32 47  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 39  1  0
 39 46  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 48 53  1  0
 48 63  1  0
 49 50  1  0
 49 54  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 62  2  0
 56 57  1  0
 56 64  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(18:1(15Z)/20:1(11Z))

> <Source_Id>
HMDB09969

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(15Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16630

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   26.3510   -9.9470    0.0000 C   0  0  1  0  0  0
   25.6370   -9.5350    0.0000 C   0  0
   24.9220   -9.9470    0.0000 C   0  0
   24.9220  -10.7720    0.0000 C   0  0
   25.6370  -11.1850    0.0000 C   0  0  2  0  0  0
   26.3510  -10.7720    0.0000 C   0  0
   27.0660   -9.5350    0.0000 O   0  0
   25.6370   -8.7100    0.0000 O   0  0
   25.6370  -12.0100    0.0000 O   0  0
   24.2080  -11.1850    0.0000 O   0  0
   24.2080   -9.5350    0.0000 O   0  0
   27.0660  -11.1850    0.0000 O   0  0
   27.7800   -7.4720    0.0000 C   0  0
   27.7800   -6.6470    0.0000 C   0  0  1  0  0  0
   27.0660   -6.2350    0.0000 C   0  0
   27.0660   -7.8850    0.0000 O   0  0
   26.3510   -6.6470    0.0000 O   0  0
   27.0660   -8.7100    0.0000 P   0  0
   27.8900   -8.7100    0.0000 O   0  0
   26.2400   -8.7100    0.0000 O   0  0
   28.4940   -6.2350    0.0000 O   0  0
   24.9220  -12.4220    0.0000 P   0  0
   24.5100  -11.7080    0.0000 O   0  0
   25.3350  -13.1370    0.0000 O   0  0
   24.2080  -12.8350    0.0000 O   0  0
   29.9230   -6.2350    0.0000 C   0  0
   29.2090   -6.6470    0.0000 C   0  0
   29.2090   -7.4720    0.0000 O   0  0
   34.2100   -6.2350    0.0000 C   0  0
   33.4960   -6.6470    0.0000 C   0  0
   32.7810   -6.2350    0.0000 C   0  0
   32.0670   -6.6470    0.0000 C   0  0
   31.3520   -6.2350    0.0000 C   0  0
   30.6380   -6.6470    0.0000 C   0  0
   34.9250   -6.6470    0.0000 C   0  0
   35.6390   -6.2350    0.0000 C   0  0
   36.3540   -6.6470    0.0000 C   0  0
   37.0680   -6.2350    0.0000 C   0  0
   37.7830   -6.6470    0.0000 C   0  0
   38.4970   -6.2350    0.0000 C   0  0
   39.2120   -6.6470    0.0000 C   0  0
   39.9260   -6.2350    0.0000 C   0  0
   25.6370   -6.2350    0.0000 C   0  0
   25.6370   -5.4100    0.0000 O   0  0
   24.9220   -6.6470    0.0000 C   0  0
   24.2080   -6.2350    0.0000 C   0  0
   21.3500   -6.2350    0.0000 C   0  0
   22.0640   -6.6470    0.0000 C   0  0
   22.7790   -6.2350    0.0000 C   0  0
   23.4930   -6.6470    0.0000 C   0  0
   20.6350   -6.6470    0.0000 C   0  0
   19.9210   -6.2350    0.0000 C   0  0
   22.7790   -0.4600    0.0000 C   0  0
   22.7790   -1.2850    0.0000 C   0  0
   22.0640   -1.6970    0.0000 C   0  0
   22.0640   -2.5220    0.0000 C   0  0
   21.3500   -2.9350    0.0000 C   0  0
   21.3500   -3.7600    0.0000 C   0  0
   20.6350   -4.1720    0.0000 C   0  0
   20.6350   -4.9970    0.0000 C   0  0
   19.9210   -5.4100    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 43  1  0
 18 19  1  0
 18 20  2  0
 21 27  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 26 34  1  0
 27 28  2  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 50  1  0
 47 48  1  0
 47 51  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 52 61  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/16:0)
PIP(18:1(9Z)/18:0)

> <Source_Id>
HMDB09970
HMDB09972

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16631

> <Molecular_Formula>
C43H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.507814

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   27.8890   -5.4640    0.0000 O   0  0
   27.1740   -5.0520    0.0000 C   0  0
   27.1740   -4.2270    0.0000 O   0  0
   26.4600   -5.4640    0.0000 C   0  0
   25.7450   -5.0520    0.0000 C   0  0
   22.8880   -5.0520    0.0000 C   0  0
   23.6020   -5.4640    0.0000 C   0  0
   24.3160   -5.0520    0.0000 C   0  0
   25.0310   -5.4640    0.0000 C   0  0
   22.1730   -5.4640    0.0000 C   0  0
   21.4590   -5.0520    0.0000 C   0  0
   24.3160    0.7230    0.0000 C   0  0
   24.3160   -0.1020    0.0000 C   0  0
   23.6020   -0.5140    0.0000 C   0  0
   23.6020   -1.3390    0.0000 C   0  0
   22.8880   -1.7520    0.0000 C   0  0
   22.8880   -2.5770    0.0000 C   0  0
   22.1730   -2.9890    0.0000 C   0  0
   22.1730   -3.8140    0.0000 C   0  0
   21.4590   -4.2270    0.0000 C   0  0
   27.8890   -8.7640    0.0000 C   0  0  1  0  0  0
   27.1740   -8.3520    0.0000 C   0  0
   26.4600   -8.7640    0.0000 C   0  0
   26.4600   -9.5890    0.0000 C   0  0
   27.1740  -10.0020    0.0000 C   0  0  2  0  0  0
   27.8890   -9.5890    0.0000 C   0  0
   28.6030   -8.3520    0.0000 O   0  0
   27.1740   -7.5270    0.0000 O   0  0
   27.1740  -10.8270    0.0000 O   0  0
   25.7450  -10.0020    0.0000 O   0  0
   25.7450   -8.3520    0.0000 O   0  0
   28.6030  -10.0020    0.0000 O   0  0
   29.3180   -6.2890    0.0000 C   0  0
   29.3180   -5.4640    0.0000 C   0  0  1  0  0  0
   28.6030   -5.0520    0.0000 C   0  0
   28.6030   -6.7020    0.0000 O   0  0
   28.6030   -7.5270    0.0000 P   0  0
   29.4280   -7.5270    0.0000 O   0  0
   27.7780   -7.5270    0.0000 O   0  0
   30.0320   -5.0520    0.0000 O   0  0
   26.4600  -11.2390    0.0000 P   0  0
   26.0470  -10.5250    0.0000 O   0  0
   26.8720  -11.9540    0.0000 O   0  0
   25.7450  -11.6520    0.0000 O   0  0
   30.7470   -5.4640    0.0000 C   0  0
   30.7470   -6.2890    0.0000 O   0  0
   31.4610   -5.0520    0.0000 C   0  0
   35.0340   -5.4640    0.0000 C   0  0
   34.3190   -5.0520    0.0000 C   0  0
   33.6050   -5.4640    0.0000 C   0  0
   32.8900   -5.0520    0.0000 C   0  0
   32.1760   -5.4640    0.0000 C   0  0
   35.7480   -5.0520    0.0000 C   0  0
   36.4620   -5.4640    0.0000 C   0  0
   34.3190  -10.0020    0.0000 C   0  0
   34.3190   -9.1770    0.0000 C   0  0
   35.0340   -8.7640    0.0000 C   0  0
   35.0340   -7.9390    0.0000 C   0  0
   35.7480   -7.5270    0.0000 C   0  0
   35.7480   -6.7020    0.0000 C   0  0
   36.4620   -6.2890    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  9  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 20  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  1
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 45  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  2  0
 45 47  1  0
 47 52  1  0
 48 49  1  0
 48 53  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 54  1  0
 54 61  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB09971

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16632

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   20.9590  -11.3900    0.0000 C   0  0
   20.2440  -10.9780    0.0000 C   0  0
   19.5300  -11.3900    0.0000 C   0  0
   18.8150  -10.9780    0.0000 C   0  0
   18.1010  -11.3900    0.0000 C   0  0
   17.3860  -10.9780    0.0000 C   0  0
   16.6720  -11.3900    0.0000 C   0  0
   16.6720  -12.2150    0.0000 O   0  0
   21.6730  -10.9780    0.0000 C   0  0
   22.3880  -11.3900    0.0000 C   0  0
   19.5300  -17.1650    0.0000 C   0  0
   19.5300  -16.3400    0.0000 C   0  0
   20.2440  -15.9280    0.0000 C   0  0
   20.2440  -15.1030    0.0000 C   0  0
   20.9590  -14.6900    0.0000 C   0  0
   20.9590  -13.8650    0.0000 C   0  0
   21.6730  -13.4530    0.0000 C   0  0
   21.6730  -12.6280    0.0000 C   0  0
   22.3880  -12.2150    0.0000 C   0  0
   15.9580  -10.9780    0.0000 O   0  0
   15.9580   -7.6780    0.0000 C   0  0  1  0  0  0
   16.6720   -8.0900    0.0000 C   0  0
   17.3860   -7.6780    0.0000 C   0  0
   17.3860   -6.8530    0.0000 C   0  0
   16.6720   -6.4400    0.0000 C   0  0  2  0  0  0
   15.9580   -6.8530    0.0000 C   0  0
   15.2430   -8.0900    0.0000 O   0  0
   16.6720   -8.9150    0.0000 O   0  0
   16.6720   -5.6150    0.0000 O   0  0
   18.1010   -6.4400    0.0000 O   0  0
   18.1010   -8.0900    0.0000 O   0  0
   15.2430   -6.4400    0.0000 O   0  0
   14.5280  -10.1530    0.0000 C   0  0
   14.5280  -10.9780    0.0000 C   0  0  1  0  0  0
   15.2430  -11.3900    0.0000 C   0  0
   15.2430   -9.7400    0.0000 O   0  0
   15.2430   -8.9150    0.0000 P   0  0
   14.4180   -8.9150    0.0000 O   0  0
   16.0680   -8.9150    0.0000 O   0  0
   13.8140  -11.3900    0.0000 O   0  0
   17.3860   -5.2030    0.0000 P   0  0
   17.7990   -5.9170    0.0000 O   0  0
   16.9740   -4.4880    0.0000 O   0  0
   18.1010   -4.7900    0.0000 O   0  0
   12.3850  -11.3900    0.0000 C   0  0
   13.1000  -10.9780    0.0000 C   0  0
   13.1000  -10.1530    0.0000 O   0  0
   11.6710  -10.9780    0.0000 C   0  0
   10.9560  -11.3900    0.0000 C   0  0
    7.3840  -10.9780    0.0000 C   0  0
    8.0980  -11.3900    0.0000 C   0  0
    8.8130  -10.9780    0.0000 C   0  0
    9.5270  -11.3900    0.0000 C   0  0
   10.2420  -10.9780    0.0000 C   0  0
    6.6690  -11.3900    0.0000 C   0  0
    5.9550  -10.9780    0.0000 C   0  0
    8.0980   -6.4400    0.0000 C   0  0
    8.0980   -7.2650    0.0000 C   0  0
    7.3840   -7.6780    0.0000 C   0  0
    7.3840   -8.5030    0.0000 C   0  0
    6.6690   -8.9150    0.0000 C   0  0
    6.6690   -9.7400    0.0000 C   0  0
    5.9550  -10.1530    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 20  1  0
  9 10  1  0
 10 19  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 35  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  1
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 48  1  0
 46 47  2  0
 48 49  1  0
 49 54  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 56  1  0
 56 63  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB09973

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16633

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   26.8770   -5.2980    0.0000 O   0  0
   26.1620   -4.8860    0.0000 C   0  0
   26.1620   -4.0610    0.0000 O   0  0
   21.1610   -5.2980    0.0000 C   0  0
   25.4480   -5.2980    0.0000 C   0  0
   24.7340   -4.8860    0.0000 C   0  0
   23.3050   -4.8860    0.0000 C   0  0
   24.0190   -5.2980    0.0000 C   0  0
   21.8760   -4.8860    0.0000 C   0  0
   22.5900   -5.2980    0.0000 C   0  0
   20.4470   -4.8860    0.0000 C   0  0
   24.7340   -4.0610    0.0000 C   0  0
   24.0190   -3.6480    0.0000 C   0  0
   23.3050   -4.0610    0.0000 C   0  0
   22.5900   -3.6480    0.0000 C   0  0
   21.8760   -4.0610    0.0000 C   0  0
   21.1610   -3.6480    0.0000 C   0  0
   20.4470   -4.0610    0.0000 C   0  0
   25.4480   -3.6480    0.0000 C   0  0
   25.4480   -2.8230    0.0000 C   0  0
   26.8770   -8.5980    0.0000 C   0  0  1  0  0  0
   26.1620   -8.1860    0.0000 C   0  0
   25.4480   -8.5980    0.0000 C   0  0
   25.4480   -9.4230    0.0000 C   0  0
   26.1620   -9.8360    0.0000 C   0  0  2  0  0  0
   26.8770   -9.4230    0.0000 C   0  0
   27.5920   -8.1860    0.0000 O   0  0
   26.1620   -7.3610    0.0000 O   0  0
   26.1620  -10.6610    0.0000 O   0  0
   24.7340   -9.8360    0.0000 O   0  0
   24.7340   -8.1860    0.0000 O   0  0
   27.5920   -9.8360    0.0000 O   0  0
   28.3060   -6.1230    0.0000 C   0  0
   28.3060   -5.2980    0.0000 C   0  0  1  0  0  0
   27.5920   -4.8860    0.0000 C   0  0
   27.5920   -6.5360    0.0000 O   0  0
   27.5920   -7.3610    0.0000 P   0  0
   28.4160   -7.3610    0.0000 O   0  0
   26.7660   -7.3610    0.0000 O   0  0
   29.0200   -4.8860    0.0000 O   0  0
   25.4480  -11.0730    0.0000 P   0  0
   25.0360  -10.3590    0.0000 O   0  0
   25.8610  -11.7880    0.0000 O   0  0
   24.7340  -11.4860    0.0000 O   0  0
   34.7360   -4.8860    0.0000 C   0  0
   30.4490   -4.8860    0.0000 C   0  0
   29.7350   -5.2980    0.0000 C   0  0
   29.7350   -6.1230    0.0000 O   0  0
   31.1640   -5.2980    0.0000 C   0  0
   32.5930   -5.2980    0.0000 C   0  0
   31.8780   -4.8860    0.0000 C   0  0
   34.0220   -5.2980    0.0000 C   0  0
   33.3070   -4.8860    0.0000 C   0  0
   35.4510   -5.2980    0.0000 C   0  0
   31.1640   -6.1230    0.0000 C   0  0
   31.8780   -6.5360    0.0000 C   0  0
   32.5930   -6.1230    0.0000 C   0  0
   33.3070   -6.5360    0.0000 C   0  0
   34.0220   -6.1230    0.0000 C   0  0
   34.7360   -6.5360    0.0000 C   0  0
   35.4510   -6.1230    0.0000 C   0  0
   30.4490   -6.5360    0.0000 C   0  0
   30.4490   -7.3610    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  5  1  0
  4  9  1  0
  4 11  1  0
  5  6  1  0
  6  8  1  0
  7  8  1  0
  7 10  1  0
  9 10  1  0
 11 18  2  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  1
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 47  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 52  1  0
 45 54  1  0
 46 47  1  0
 46 49  1  0
 47 48  2  0
 49 51  1  0
 50 51  1  0
 50 53  1  0
 52 53  1  0
 54 61  2  0
 55 56  1  0
 55 62  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB09974

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16634

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.2340   -6.0060    0.0000 O   0  0
   15.5200   -6.4190    0.0000 C   0  0
   14.8050   -6.0060    0.0000 C   0  0  2  0  0  0
   14.8050   -5.1810    0.0000 C   0  0
   15.5200   -4.7690    0.0000 O   0  0
   14.0910   -6.4190    0.0000 O   0  0
   16.9490   -6.4190    0.0000 C   0  0
   16.9490   -7.2440    0.0000 O   0  0
   13.3760   -6.0060    0.0000 C   0  0
   13.3760   -5.1810    0.0000 O   0  0
   17.6630   -6.0060    0.0000 C   0  0
   18.3780   -6.4190    0.0000 C   0  0
   21.2360   -6.4190    0.0000 C   0  0
   20.5210   -6.0060    0.0000 C   0  0
   19.8060   -6.4190    0.0000 C   0  0
   19.0920   -6.0060    0.0000 C   0  0
   21.9500   -6.0060    0.0000 C   0  0
   22.6640   -6.4190    0.0000 C   0  0
   19.8060  -12.1940    0.0000 C   0  0
   19.8060  -11.3690    0.0000 C   0  0
   20.5210  -10.9560    0.0000 C   0  0
   20.5210  -10.1310    0.0000 C   0  0
   21.2360   -9.7190    0.0000 C   0  0
   21.2360   -8.8940    0.0000 C   0  0
   21.9500   -8.4810    0.0000 C   0  0
   21.9500   -7.6560    0.0000 C   0  0
   22.6640   -7.2440    0.0000 C   0  0
   12.6620   -6.4190    0.0000 C   0  0
    9.8040   -8.8940    0.0000 C   0  0
    8.3750   -8.8940    0.0000 C   0  0
    7.6600   -8.4810    0.0000 C   0  0
    6.9460   -8.8940    0.0000 C   0  0
    6.2320   -8.4810    0.0000 C   0  0
    6.9460   -7.2440    0.0000 C   0  0
    6.2320   -7.6560    0.0000 C   0  0
    6.9460   -6.4190    0.0000 C   0  0
    7.6600   -6.0060    0.0000 C   0  0
   11.9470   -6.0060    0.0000 C   0  0
   11.2330   -6.4190    0.0000 C   0  0
   10.5180   -6.0060    0.0000 C   0  0
    9.8040   -6.4190    0.0000 C   0  0
    9.0900   -6.0060    0.0000 C   0  0
    8.3750   -6.4190    0.0000 C   0  0
    9.0900   -8.4810    0.0000 C   0  0
   16.2340   -2.7060    0.0000 C   0  0  1  0  0  0
   16.9490   -3.1190    0.0000 C   0  0
   17.6630   -2.7060    0.0000 C   0  0
   17.6630   -1.8810    0.0000 C   0  0
   16.9490   -1.4690    0.0000 C   0  0  2  0  0  0
   16.2340   -1.8810    0.0000 C   0  0
   15.5200   -3.1190    0.0000 O   0  0
   16.9490   -3.9440    0.0000 O   0  0
   16.9490   -0.6440    0.0000 O   0  0
   18.3780   -1.4690    0.0000 O   0  0
   18.3780   -3.1190    0.0000 O   0  0
   15.5200   -1.4690    0.0000 O   0  0
   15.5200   -3.9440    0.0000 P   0  0
   14.6950   -3.9440    0.0000 O   0  0
   16.3450   -3.9440    0.0000 O   0  0
   17.6630   -0.2310    0.0000 P   0  0
   18.0760   -0.9460    0.0000 O   0  0
   17.2510    0.4830    0.0000 O   0  0
   18.3780    0.1810    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  5 57  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 28  1  0
 11 12  1  0
 12 16  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 27  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 38  1  0
 29 44  1  0
 30 31  1  0
 30 44  1  0
 31 32  1  0
 32 33  1  0
 33 35  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 43  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09976

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16635

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   26.9470  -12.4890    0.0000 C   0  0  1  0  0  0
   26.2330  -12.0760    0.0000 C   0  0
   25.5180  -12.4890    0.0000 C   0  0
   25.5180  -13.3140    0.0000 C   0  0
   26.2330  -13.7260    0.0000 C   0  0  2  0  0  0
   26.9470  -13.3140    0.0000 C   0  0
   27.6620  -12.0760    0.0000 O   0  0
   26.2330  -11.2510    0.0000 O   0  0
   26.2330  -14.5510    0.0000 O   0  0
   24.8040  -13.7260    0.0000 O   0  0
   24.8040  -12.0760    0.0000 O   0  0
   27.6620  -13.7260    0.0000 O   0  0
   28.3760  -10.0140    0.0000 C   0  0
   28.3760   -9.1890    0.0000 C   0  0  1  0  0  0
   27.6620   -8.7760    0.0000 C   0  0
   27.6620  -10.4260    0.0000 O   0  0
   27.6620  -11.2510    0.0000 P   0  0
   28.4870  -11.2510    0.0000 O   0  0
   26.8370  -11.2510    0.0000 O   0  0
   25.5180  -14.9640    0.0000 P   0  0
   25.1060  -14.2500    0.0000 O   0  0
   25.9310  -15.6780    0.0000 O   0  0
   24.8040  -15.3760    0.0000 O   0  0
   26.9470   -9.1890    0.0000 O   0  0
   26.2330   -8.7760    0.0000 C   0  0
   26.2330   -7.9510    0.0000 O   0  0
   29.0910   -8.7760    0.0000 O   0  0
   29.8050   -9.1890    0.0000 C   0  0
   29.8050  -10.0140    0.0000 O   0  0
   22.6600  -14.1390    0.0000 C   0  0
   21.9460  -13.7260    0.0000 C   0  0
   21.9460  -12.9010    0.0000 C   0  0
   21.2320  -12.4890    0.0000 C   0  0
   21.2320  -11.6640    0.0000 C   0  0
   20.5170  -11.2510    0.0000 C   0  0
   20.5170  -10.4260    0.0000 C   0  0
   19.8030  -10.0140    0.0000 C   0  0
   19.8030   -9.1890    0.0000 C   0  0
   20.5170   -8.7760    0.0000 C   0  0
   21.2320   -9.1890    0.0000 C   0  0
   21.9460   -8.7760    0.0000 C   0  0
   22.6600   -9.1890    0.0000 C   0  0
   23.3750   -8.7760    0.0000 C   0  0
   24.0900   -9.1890    0.0000 C   0  0
   24.8040   -8.7760    0.0000 C   0  0
   25.5180   -9.1890    0.0000 C   0  0
   30.5200   -8.7760    0.0000 C   0  0
   31.9490   -8.7760    0.0000 C   0  0
   35.5210   -9.1890    0.0000 C   0  0
   34.8060   -8.7760    0.0000 C   0  0
   34.0920   -9.1890    0.0000 C   0  0
   33.3780   -8.7760    0.0000 C   0  0
   32.6630   -9.1890    0.0000 C   0  0
   36.2360   -8.7760    0.0000 C   0  0
   36.9500   -9.1890    0.0000 C   0  0
   32.6630  -10.0140    0.0000 C   0  0
   33.3780  -10.4260    0.0000 C   0  0
   34.0920  -10.0140    0.0000 C   0  0
   34.8060  -10.4260    0.0000 C   0  0
   35.5210  -10.0140    0.0000 C   0  0
   36.2360  -10.4260    0.0000 C   0  0
   36.9500  -10.0140    0.0000 C   0  0
   31.2340   -9.1890    0.0000 C   0  0
   31.9490  -10.4260    0.0000 C   0  0
   31.2340  -10.0140    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 27  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 46  1  0
 27 28  1  0
 28 29  2  0
 28 47  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 63  1  0
 48 53  1  0
 48 63  1  0
 49 50  1  0
 49 54  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 62  2  0
 56 57  1  0
 56 64  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB09977

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16636

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.9800   -3.7400    0.0000 O   0  0
   15.9800   -0.4400    0.0000 C   0  0  1  0  0  0
   16.6950   -0.8530    0.0000 C   0  0
   17.4090   -0.4400    0.0000 C   0  0
   17.4090    0.3850    0.0000 C   0  0
   16.6950    0.7970    0.0000 C   0  0  2  0  0  0
   15.9800    0.3850    0.0000 C   0  0
   15.2660   -0.8530    0.0000 O   0  0
   16.6950   -1.6780    0.0000 O   0  0
   16.6950    1.6220    0.0000 O   0  0
   18.1240    0.7970    0.0000 O   0  0
   18.1240   -0.8530    0.0000 O   0  0
   15.2660    0.7970    0.0000 O   0  0
   14.5520   -2.9150    0.0000 C   0  0
   14.5520   -3.7400    0.0000 C   0  0  1  0  0  0
   15.2660   -4.1530    0.0000 C   0  0
   15.2660   -2.5030    0.0000 O   0  0
   15.2660   -1.6780    0.0000 P   0  0
   14.4410   -1.6780    0.0000 O   0  0
   16.0910   -1.6780    0.0000 O   0  0
   13.8370   -4.1530    0.0000 O   0  0
   17.4090    2.0350    0.0000 P   0  0
   17.8220    1.3200    0.0000 O   0  0
   16.9970    2.7490    0.0000 O   0  0
   18.1240    2.4470    0.0000 O   0  0
   20.2670    1.2100    0.0000 C   0  0
   20.9820    0.7970    0.0000 C   0  0
   20.9820   -0.0280    0.0000 C   0  0
   21.6960   -0.4400    0.0000 C   0  0
   21.6960   -1.2650    0.0000 C   0  0
   22.4110   -1.6780    0.0000 C   0  0
   22.4110   -2.5030    0.0000 C   0  0
   23.1250   -2.9150    0.0000 C   0  0
   23.1250   -3.7400    0.0000 C   0  0
   22.4110   -4.1530    0.0000 C   0  0
   21.6960   -3.7400    0.0000 C   0  0
   20.9820   -4.1530    0.0000 C   0  0
   20.2670   -3.7400    0.0000 C   0  0
   19.5530   -4.1530    0.0000 C   0  0
   18.8380   -3.7400    0.0000 C   0  0
   18.1240   -4.1530    0.0000 C   0  0
   17.4090   -3.7400    0.0000 C   0  0
   16.6950   -4.1530    0.0000 C   0  0
   16.6950   -4.9780    0.0000 O   0  0
   13.8370  -11.5780    0.0000 C   0  0
   13.1230  -11.1650    0.0000 C   0  0
   13.1230  -10.3400    0.0000 C   0  0
   12.4080   -9.9280    0.0000 C   0  0
   12.4080   -9.1030    0.0000 C   0  0
   11.6940   -8.6900    0.0000 C   0  0
   11.6940   -7.8650    0.0000 C   0  0
   10.9790   -7.4530    0.0000 C   0  0
   10.2650   -7.8650    0.0000 C   0  0
    9.5500   -7.4530    0.0000 C   0  0
    9.5500   -6.6280    0.0000 C   0  0
    8.8360   -6.2150    0.0000 C   0  0
    8.8360   -5.3900    0.0000 C   0  0
    9.5500   -4.9780    0.0000 C   0  0
    9.5500   -4.1530    0.0000 C   0  0
   10.2650   -3.7400    0.0000 C   0  0
   10.9790   -4.1530    0.0000 C   0  0
   11.6940   -3.7400    0.0000 C   0  0
   12.4080   -4.1530    0.0000 C   0  0
   13.1230   -3.7400    0.0000 C   0  0
   13.1230   -2.9150    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09978

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16637

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.8780   -4.4530    0.0000 O   0  0
   25.0200   -7.7530    0.0000 C   0  0  1  0  0  0
   24.3050   -7.3400    0.0000 C   0  0
   23.5910   -7.7530    0.0000 C   0  0
   23.5910   -8.5780    0.0000 C   0  0
   24.3050   -8.9900    0.0000 C   0  0  2  0  0  0
   25.0200   -8.5780    0.0000 C   0  0
   25.7340   -7.3400    0.0000 O   0  0
   24.3050   -6.5150    0.0000 O   0  0
   24.3050   -9.8150    0.0000 O   0  0
   22.8760   -8.9900    0.0000 O   0  0
   22.8760   -7.3400    0.0000 O   0  0
   25.7340   -8.9900    0.0000 O   0  0
   26.4480   -5.2780    0.0000 C   0  0
   26.4480   -4.4530    0.0000 C   0  0  1  0  0  0
   27.1630   -4.0400    0.0000 C   0  0
   25.7340   -5.6900    0.0000 O   0  0
   25.7340   -6.5150    0.0000 P   0  0
   26.5590   -6.5150    0.0000 O   0  0
   24.9090   -6.5150    0.0000 O   0  0
   25.7340   -4.0400    0.0000 O   0  0
   23.5910  -10.2280    0.0000 P   0  0
   23.1780   -9.5130    0.0000 O   0  0
   24.0030  -10.9420    0.0000 O   0  0
   22.8760  -10.6400    0.0000 O   0  0
   29.3060   -1.9780    0.0000 C   0  0
   29.3060   -2.8030    0.0000 C   0  0
   30.0210   -3.2150    0.0000 C   0  0
   30.7350   -2.8030    0.0000 C   0  0
   31.4500   -3.2150    0.0000 C   0  0
   32.1640   -2.8030    0.0000 C   0  0
   32.8790   -3.2150    0.0000 C   0  0
   33.5930   -2.8030    0.0000 C   0  0
   34.3080   -3.2150    0.0000 C   0  0
   34.3080   -4.0400    0.0000 C   0  0
   33.5930   -4.4530    0.0000 C   0  0
   32.8790   -4.0400    0.0000 C   0  0
   32.1640   -4.4530    0.0000 C   0  0
   31.4500   -4.0400    0.0000 C   0  0
   30.7350   -4.4530    0.0000 C   0  0
   30.0210   -4.0400    0.0000 C   0  0
   29.3060   -4.4530    0.0000 C   0  0
   28.5920   -4.0400    0.0000 C   0  0
   28.5920   -3.2150    0.0000 O   0  0
   22.1620   -5.2780    0.0000 C   0  0
   21.4470   -5.6900    0.0000 C   0  0
   21.4470   -6.5150    0.0000 C   0  0
   20.7330   -6.9280    0.0000 C   0  0
   20.7330   -7.7530    0.0000 C   0  0
   20.0180   -8.1650    0.0000 C   0  0
   19.3040   -7.7530    0.0000 C   0  0
   19.3040   -6.9280    0.0000 C   0  0
   18.5890   -6.5150    0.0000 C   0  0
   18.5890   -5.6900    0.0000 C   0  0
   19.3040   -5.2780    0.0000 C   0  0
   19.3040   -4.4530    0.0000 C   0  0
   20.0180   -4.0400    0.0000 C   0  0
   20.7330   -4.4530    0.0000 C   0  0
   21.4470   -4.0400    0.0000 C   0  0
   22.1620   -4.4530    0.0000 C   0  0
   22.8760   -4.0400    0.0000 C   0  0
   23.5910   -4.4530    0.0000 C   0  0
   24.3050   -4.0400    0.0000 C   0  0
   25.0200   -4.4530    0.0000 C   0  0
   25.0200   -5.2780    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 21  1  6
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09979

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16638

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.0890   -4.1150    0.0000 O   0  0
   16.0890   -0.8150    0.0000 C   0  0  1  0  0  0
   16.8030   -1.2280    0.0000 C   0  0
   17.5180   -0.8150    0.0000 C   0  0
   17.5180    0.0100    0.0000 C   0  0
   16.8030    0.4220    0.0000 C   0  0  2  0  0  0
   16.0890    0.0100    0.0000 C   0  0
   15.3740   -1.2280    0.0000 O   0  0
   16.8030   -2.0530    0.0000 O   0  0
   16.8030    1.2470    0.0000 O   0  0
   18.2320    0.4220    0.0000 O   0  0
   18.2320   -1.2280    0.0000 O   0  0
   15.3740    0.4220    0.0000 O   0  0
   14.6600   -3.2900    0.0000 C   0  0
   14.6600   -4.1150    0.0000 C   0  0  1  0  0  0
   15.3740   -4.5280    0.0000 C   0  0
   15.3740   -2.8780    0.0000 O   0  0
   15.3740   -2.0530    0.0000 P   0  0
   14.5490   -2.0530    0.0000 O   0  0
   16.1990   -2.0530    0.0000 O   0  0
   13.9450   -4.5280    0.0000 O   0  0
   17.5180    1.6600    0.0000 P   0  0
   17.9300    0.9450    0.0000 O   0  0
   17.1050    2.3740    0.0000 O   0  0
   18.2320    2.0720    0.0000 O   0  0
   20.3760    0.8350    0.0000 C   0  0
   21.0900    0.4220    0.0000 C   0  0
   21.0900   -0.4030    0.0000 C   0  0
   21.8040   -0.8150    0.0000 C   0  0
   21.8040   -1.6400    0.0000 C   0  0
   22.5190   -2.0530    0.0000 C   0  0
   22.5190   -2.8780    0.0000 C   0  0
   23.2330   -3.2900    0.0000 C   0  0
   23.2330   -4.1150    0.0000 C   0  0
   22.5190   -4.5280    0.0000 C   0  0
   21.8040   -4.1150    0.0000 C   0  0
   21.0900   -4.5280    0.0000 C   0  0
   20.3760   -4.1150    0.0000 C   0  0
   19.6610   -4.5280    0.0000 C   0  0
   18.9470   -4.1150    0.0000 C   0  0
   18.2320   -4.5280    0.0000 C   0  0
   17.5180   -4.1150    0.0000 C   0  0
   16.8030   -4.5280    0.0000 C   0  0
   16.8030   -5.3530    0.0000 O   0  0
   10.3730   -5.7650    0.0000 C   0  0
   11.0870   -5.3530    0.0000 C   0  0
   11.8020   -5.7650    0.0000 C   0  0
   11.8020   -6.5900    0.0000 C   0  0
   12.5160   -7.0030    0.0000 C   0  0
   12.5160   -7.8280    0.0000 C   0  0
   11.8020   -8.2400    0.0000 C   0  0
   11.0870   -7.8280    0.0000 C   0  0
   10.3730   -8.2400    0.0000 C   0  0
    9.6580   -7.8280    0.0000 C   0  0
    9.6580   -7.0030    0.0000 C   0  0
    8.9440   -6.5900    0.0000 C   0  0
    8.9440   -5.7650    0.0000 C   0  0
    9.6580   -5.3530    0.0000 C   0  0
    9.6580   -4.5280    0.0000 C   0  0
   10.3730   -4.1150    0.0000 C   0  0
   11.0870   -4.5280    0.0000 C   0  0
   11.8020   -4.1150    0.0000 C   0  0
   12.5160   -4.5280    0.0000 C   0  0
   13.2310   -4.1150    0.0000 C   0  0
   13.2310   -3.2900    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB09980

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16639

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.9210   -4.5220    0.0000 O   0  0
   25.0630   -7.8220    0.0000 C   0  0  1  0  0  0
   24.3480   -7.4090    0.0000 C   0  0
   23.6340   -7.8220    0.0000 C   0  0
   23.6340   -8.6470    0.0000 C   0  0
   24.3480   -9.0590    0.0000 C   0  0  2  0  0  0
   25.0630   -8.6470    0.0000 C   0  0
   25.7770   -7.4090    0.0000 O   0  0
   24.3480   -6.5840    0.0000 O   0  0
   24.3480   -9.8840    0.0000 O   0  0
   22.9200   -9.0590    0.0000 O   0  0
   22.9200   -7.4090    0.0000 O   0  0
   25.7770   -9.0590    0.0000 O   0  0
   26.4920   -5.3470    0.0000 C   0  0
   26.4920   -4.5220    0.0000 C   0  0  1  0  0  0
   27.2060   -4.1090    0.0000 C   0  0
   25.7770   -5.7590    0.0000 O   0  0
   25.7770   -6.5840    0.0000 P   0  0
   26.6020   -6.5840    0.0000 O   0  0
   24.9520   -6.5840    0.0000 O   0  0
   25.7770   -4.1090    0.0000 O   0  0
   23.6340  -10.2970    0.0000 P   0  0
   23.2210   -9.5820    0.0000 O   0  0
   24.0460  -11.0110    0.0000 O   0  0
   22.9200  -10.7090    0.0000 O   0  0
   29.3500   -2.0470    0.0000 C   0  0
   29.3500   -2.8720    0.0000 C   0  0
   30.0640   -3.2840    0.0000 C   0  0
   30.7790   -2.8720    0.0000 C   0  0
   31.4930   -3.2840    0.0000 C   0  0
   32.2080   -2.8720    0.0000 C   0  0
   32.9220   -3.2840    0.0000 C   0  0
   33.6360   -2.8720    0.0000 C   0  0
   34.3510   -3.2840    0.0000 C   0  0
   34.3510   -4.1090    0.0000 C   0  0
   33.6360   -4.5220    0.0000 C   0  0
   32.9220   -4.1090    0.0000 C   0  0
   32.2080   -4.5220    0.0000 C   0  0
   31.4930   -4.1090    0.0000 C   0  0
   30.7790   -4.5220    0.0000 C   0  0
   30.0640   -4.1090    0.0000 C   0  0
   29.3500   -4.5220    0.0000 C   0  0
   28.6350   -4.1090    0.0000 C   0  0
   28.6350   -3.2840    0.0000 O   0  0
   22.9200   -6.5840    0.0000 C   0  0
   22.2050   -6.9970    0.0000 C   0  0
   22.2050   -7.8220    0.0000 C   0  0
   21.4900   -8.2340    0.0000 C   0  0
   20.7760   -7.8220    0.0000 C   0  0
   20.0620   -8.2340    0.0000 C   0  0
   19.3470   -7.8220    0.0000 C   0  0
   19.3470   -6.9970    0.0000 C   0  0
   18.6330   -6.5840    0.0000 C   0  0
   18.6330   -5.7590    0.0000 C   0  0
   19.3470   -5.3470    0.0000 C   0  0
   19.3470   -4.5220    0.0000 C   0  0
   20.0620   -4.1090    0.0000 C   0  0
   20.7760   -4.5220    0.0000 C   0  0
   21.4900   -4.1090    0.0000 C   0  0
   22.2050   -4.5220    0.0000 C   0  0
   22.9200   -4.1090    0.0000 C   0  0
   23.6340   -4.5220    0.0000 C   0  0
   24.3480   -4.1090    0.0000 C   0  0
   25.0630   -4.5220    0.0000 C   0  0
   25.0630   -5.3470    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  6
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB09981

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16640

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 68 68  0  0  1  0            999 V2000
   24.2340   -3.2530    0.0000 O   0  0
   23.4950   -3.6190    0.0000 C   0  0
   22.8080   -3.1620    0.0000 C   0  0  2  0  0  0
   22.0690   -3.5280    0.0000 C   0  0
   21.3820   -3.0700    0.0000 O   0  0
   22.8610   -2.3380    0.0000 O   0  0
   24.9210   -3.7110    0.0000 C   0  0
   24.8680   -4.5340    0.0000 O   0  0
   22.1740   -1.8810    0.0000 C   0  0
   21.4350   -2.2470    0.0000 O   0  0
   22.2270   -1.0580    0.0000 C   0  0
   21.5400   -0.6000    0.0000 C   0  0
   21.5930    0.2230    0.0000 C   0  0
   20.9070    0.6800    0.0000 C   0  0
   20.9590    1.5040    0.0000 C   0  0
   19.5330    1.5950    0.0000 C   0  0
   19.4810    0.7720    0.0000 C   0  0
   18.0550    0.8630    0.0000 C   0  0
   17.3150    0.4970    0.0000 C   0  0
   15.4140    4.3400    0.0000 C   0  0
   15.3610    3.5160    0.0000 C   0  0
   16.0480    3.0590    0.0000 C   0  0
   15.9950    2.2360    0.0000 C   0  0
   16.6810    1.7780    0.0000 C   0  0
   16.6290    0.9550    0.0000 C   0  0
   18.7410    0.4060    0.0000 C   0  0
   20.2730    1.9610    0.0000 C   0  0
   16.3640   -3.1620    0.0000 C   0  0  1  0  0  0
   16.4170   -2.3380    0.0000 C   0  0
   15.7310   -1.8810    0.0000 C   0  0
   14.9910   -2.2470    0.0000 C   0  0
   14.9380   -3.0700    0.0000 C   0  0  2  0  0  0
   15.6250   -3.5280    0.0000 C   0  0
   17.0510   -3.6190    0.0000 O   0  0
   17.1570   -1.9730    0.0000 O   0  0
   14.1990   -3.4360    0.0000 O   0  0
   14.3050   -1.7900    0.0000 O   0  0
   15.7840   -1.0580    0.0000 O   0  0
   15.5720   -4.3510    0.0000 O   0  0
   19.2160   -3.3450    0.0000 C   0  0
   19.9560   -2.9790    0.0000 C   0  0  1  0  0  0
   20.6430   -3.4360    0.0000 C   0  0
   18.5300   -2.8870    0.0000 O   0  0
   17.7900   -3.2530    0.0000 P   0  0
   17.4250   -2.5140    0.0000 O   0  0
   18.1560   -3.9930    0.0000 O   0  0
   20.0090   -2.1560    0.0000 O   0  0
   13.5120   -2.9790    0.0000 P   0  0
   13.9700   -2.2920    0.0000 O   0  0
   13.0550   -3.6650    0.0000 O   0  0
   12.8260   -2.5210    0.0000 O   0  0
   36.4340   -2.7960    0.0000 C   0  0
   35.6950   -3.1620    0.0000 C   0  0
   35.0080   -2.7040    0.0000 C   0  0
   34.2690   -3.0700    0.0000 C   0  0
   33.5820   -2.6130    0.0000 C   0  0
   32.8430   -2.9790    0.0000 C   0  0
   32.1560   -2.5210    0.0000 C   0  0
   31.4170   -2.8870    0.0000 C   0  0
   31.3640   -3.7110    0.0000 C   0  0
   30.6250   -4.0770    0.0000 C   0  0
   29.9380   -3.6190    0.0000 C   0  0
   29.1990   -3.9850    0.0000 C   0  0
   28.5120   -3.5280    0.0000 C   0  0
   27.7730   -3.8940    0.0000 C   0  0
   27.0860   -3.4360    0.0000 C   0  0
   26.3470   -3.8020    0.0000 C   0  0
   25.6600   -3.3450    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  5 42  1  0
  6  9  1  0
  7  8  2  0
  7 68  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 27  2  0
 16 17  1  0
 16 27  1  0
 17 26  2  0
 18 19  1  0
 18 26  1  0
 19 25  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 28 29  1  0
 28 33  1  0
 28 34  1  6
 29 30  1  0
 29 35  1  0
 30 31  1  0
 30 38  1  0
 31 32  1  0
 31 37  1  0
 32 33  1  0
 32 36  1  6
 33 39  1  0
 34 44  1  0
 36 48  1  0
 40 41  1  0
 40 43  1  0
 41 42  1  0
 41 47  1  6
 43 44  1  0
 44 45  1  0
 44 46  2  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
PIP(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB09982

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16641

> <Molecular_Formula>
C48H86O18P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.528944

$$$$

  SciTegic01210910592D

 61 61  0  0  1  0            999 V2000
   14.6230   -4.8590    0.0000 O   0  0
   13.9080   -5.2720    0.0000 C   0  0
   13.9080   -6.0970    0.0000 O   0  0
    7.4780   -4.0340    0.0000 C   0  0
    6.7640   -3.6220    0.0000 C   0  0
    8.9070    0.0910    0.0000 C   0  0
    8.1920   -0.3220    0.0000 C   0  0
    8.1920   -1.1470    0.0000 C   0  0
    7.4780   -1.5590    0.0000 C   0  0
    7.4780   -2.3840    0.0000 C   0  0
    6.7640   -2.7970    0.0000 C   0  0
    8.9070   -4.8590    0.0000 C   0  0
    8.1920   -5.2720    0.0000 C   0  0
    7.4780   -4.8590    0.0000 C   0  0
   10.3360   -4.8590    0.0000 C   0  0
   11.0500   -5.2720    0.0000 C   0  0
   11.7650   -4.8590    0.0000 C   0  0
   12.4790   -5.2720    0.0000 C   0  0
   13.1940   -4.8590    0.0000 C   0  0
    9.6220   -5.2720    0.0000 C   0  0
   17.4810   -1.5590    0.0000 C   0  0  1  0  0  0
   18.1950   -1.9720    0.0000 C   0  0
   18.9100   -1.5590    0.0000 C   0  0
   18.9100   -0.7340    0.0000 C   0  0
   18.1950   -0.3220    0.0000 C   0  0  2  0  0  0
   17.4810   -0.7340    0.0000 C   0  0
   16.7660   -1.9720    0.0000 O   0  0
   18.1950   -2.7970    0.0000 O   0  0
   18.1950    0.5030    0.0000 O   0  0
   19.6240   -0.3220    0.0000 O   0  0
   19.6240   -1.9720    0.0000 O   0  0
   16.7660   -0.3220    0.0000 O   0  0
   16.0520   -4.0340    0.0000 C   0  0
   16.0520   -4.8590    0.0000 C   0  0  1  0  0  0
   15.3370   -5.2720    0.0000 C   0  0
   16.7660   -3.6220    0.0000 O   0  0
   16.7660   -2.7970    0.0000 P   0  0
   15.9410   -2.7970    0.0000 O   0  0
   17.5910   -2.7970    0.0000 O   0  0
   16.7660   -5.2720    0.0000 O   0  0
   18.9100    0.9160    0.0000 P   0  0
   19.3220    0.2010    0.0000 O   0  0
   18.4970    1.6300    0.0000 O   0  0
   19.6240    1.3280    0.0000 O   0  0
   18.1950   -5.2720    0.0000 C   0  0
   17.4810   -4.8590    0.0000 C   0  0
   17.4810   -4.0340    0.0000 O   0  0
   22.4820   -5.2720    0.0000 C   0  0
   21.7680   -4.8590    0.0000 C   0  0
   21.0530   -5.2720    0.0000 C   0  0
   20.3380   -4.8590    0.0000 C   0  0
   19.6240   -5.2720    0.0000 C   0  0
   18.9100   -4.8590    0.0000 C   0  0
   23.1960   -4.8590    0.0000 C   0  0
   23.9110   -5.2720    0.0000 C   0  0
   24.6250   -4.8590    0.0000 C   0  0
   25.3400   -5.2720    0.0000 C   0  0
   26.0540   -4.8590    0.0000 C   0  0
   26.7690   -5.2720    0.0000 C   0  0
   27.4830   -4.8590    0.0000 C   0  0
   28.1980   -5.2720    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2 19  1  0
  4  5  1  0
  4 14  1  0
  5 11  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 20  1  0
 13 14  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 53  1  0
 46 47  2  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB09983

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16642

> <Molecular_Formula>
C43H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.492164

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.1240   -4.7270    0.0000 O   0  0
   13.4100   -5.1400    0.0000 C   0  0
   13.4100   -5.9650    0.0000 O   0  0
   12.6950   -4.7270    0.0000 C   0  0
    6.9790   -3.9020    0.0000 C   0  0
    6.2650   -3.4900    0.0000 C   0  0
    8.4080    0.2230    0.0000 C   0  0
    7.6940   -0.1900    0.0000 C   0  0
    7.6940   -1.0150    0.0000 C   0  0
    6.9790   -1.4270    0.0000 C   0  0
    6.9790   -2.2520    0.0000 C   0  0
    6.2650   -2.6650    0.0000 C   0  0
    8.4080   -4.7270    0.0000 C   0  0
    7.6940   -5.1400    0.0000 C   0  0
    6.9790   -4.7270    0.0000 C   0  0
    9.8370   -4.7270    0.0000 C   0  0
   10.5520   -5.1400    0.0000 C   0  0
   11.2660   -4.7270    0.0000 C   0  0
   11.9810   -5.1400    0.0000 C   0  0
    9.1230   -5.1400    0.0000 C   0  0
   16.9820   -1.4270    0.0000 C   0  0  1  0  0  0
   17.6960   -1.8400    0.0000 C   0  0
   18.4110   -1.4270    0.0000 C   0  0
   18.4110   -0.6020    0.0000 C   0  0
   17.6960   -0.1900    0.0000 C   0  0  2  0  0  0
   16.9820   -0.6020    0.0000 C   0  0
   16.2670   -1.8400    0.0000 O   0  0
   17.6960   -2.6650    0.0000 O   0  0
   17.6960    0.6350    0.0000 O   0  0
   19.1250   -0.1900    0.0000 O   0  0
   19.1250   -1.8400    0.0000 O   0  0
   16.2670   -0.1900    0.0000 O   0  0
   15.5530   -3.9020    0.0000 C   0  0
   15.5530   -4.7270    0.0000 C   0  0  1  0  0  0
   14.8380   -5.1400    0.0000 C   0  0
   16.2670   -3.4900    0.0000 O   0  0
   16.2670   -2.6650    0.0000 P   0  0
   15.4420   -2.6650    0.0000 O   0  0
   17.0920   -2.6650    0.0000 O   0  0
   16.2670   -5.1400    0.0000 O   0  0
   18.4110    1.0480    0.0000 P   0  0
   18.8230    0.3330    0.0000 O   0  0
   17.9980    1.7620    0.0000 O   0  0
   19.1250    1.4600    0.0000 O   0  0
   17.6960   -5.1400    0.0000 C   0  0
   16.9820   -4.7270    0.0000 C   0  0
   16.9820   -3.9020    0.0000 O   0  0
   21.9830   -5.1400    0.0000 C   0  0
   21.2690   -4.7270    0.0000 C   0  0
   20.5540   -5.1400    0.0000 C   0  0
   19.8400   -4.7270    0.0000 C   0  0
   19.1250   -5.1400    0.0000 C   0  0
   18.4110   -4.7270    0.0000 C   0  0
   22.6980   -4.7270    0.0000 C   0  0
   23.4120   -5.1400    0.0000 C   0  0
   24.1270   -4.7270    0.0000 C   0  0
   24.8410   -5.1400    0.0000 C   0  0
   25.5560   -4.7270    0.0000 C   0  0
   26.2700   -5.1400    0.0000 C   0  0
   26.9840   -4.7270    0.0000 C   0  0
   27.6990   -5.1400    0.0000 C   0  0
   28.4130   -4.7270    0.0000 C   0  0
   29.1280   -5.1400    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2  3  2  0
  2  4  1  0
  4 19  1  0
  5  6  1  0
  5 15  1  0
  6 12  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 20  1  0
 14 15  2  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 21 22  1  0
 21 26  1  0
 21 27  1  6
 22 23  1  0
 22 28  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 29  1  6
 26 32  1  0
 27 37  1  0
 29 41  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 34 40  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 46  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 45 46  1  0
 45 53  1  0
 46 47  2  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB09984

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16643

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   16.9770   -8.9690    0.0000 O   0  0
   16.2630   -9.3820    0.0000 C   0  0
   15.5480   -8.9690    0.0000 C   0  0  2  0  0  0
   15.5480   -8.1440    0.0000 C   0  0
   16.2630   -7.7320    0.0000 O   0  0
   14.8340   -9.3820    0.0000 O   0  0
   17.6920   -9.3820    0.0000 C   0  0
   17.6920  -10.2070    0.0000 O   0  0
   14.1190   -8.9690    0.0000 C   0  0
   14.1190   -8.1440    0.0000 O   0  0
   18.4060   -8.9690    0.0000 C   0  0
   13.4050   -9.3820    0.0000 C   0  0
   19.1210   -9.3820    0.0000 C   0  0
   21.2640   -6.4940    0.0000 C   0  0
   22.6930   -6.4940    0.0000 C   0  0
   23.4070   -6.9070    0.0000 C   0  0
   24.1220   -6.4940    0.0000 C   0  0
   24.8360   -6.9070    0.0000 C   0  0
   24.1220   -8.1440    0.0000 C   0  0
   24.8360   -7.7320    0.0000 C   0  0
   24.1220   -8.9690    0.0000 C   0  0
   23.4070   -9.3820    0.0000 C   0  0
   19.8350   -8.9690    0.0000 C   0  0
   20.5500   -9.3820    0.0000 C   0  0
   21.2640   -8.9690    0.0000 C   0  0
   21.9780   -9.3820    0.0000 C   0  0
   22.6930   -8.9690    0.0000 C   0  0
   21.9780   -6.9070    0.0000 C   0  0
   12.6900   -8.9690    0.0000 C   0  0
   11.9760   -9.3820    0.0000 C   0  0
    8.4040   -8.9690    0.0000 C   0  0
    9.1180   -9.3820    0.0000 C   0  0
    9.8320   -8.9690    0.0000 C   0  0
   10.5470   -9.3820    0.0000 C   0  0
   11.2610   -8.9690    0.0000 C   0  0
    7.6890   -9.3820    0.0000 C   0  0
    6.9750   -8.9690    0.0000 C   0  0
    9.1180   -4.4320    0.0000 C   0  0
    9.1180   -5.2570    0.0000 C   0  0
    8.4040   -5.6690    0.0000 C   0  0
    8.4040   -6.4940    0.0000 C   0  0
    7.6890   -6.9070    0.0000 C   0  0
    7.6890   -7.7320    0.0000 C   0  0
    6.9750   -8.1440    0.0000 C   0  0
   16.9770   -5.6690    0.0000 C   0  0  1  0  0  0
   17.6920   -6.0820    0.0000 C   0  0
   18.4060   -5.6690    0.0000 C   0  0
   18.4060   -4.8440    0.0000 C   0  0
   17.6920   -4.4320    0.0000 C   0  0  2  0  0  0
   16.9770   -4.8440    0.0000 C   0  0
   16.2630   -6.0820    0.0000 O   0  0
   17.6920   -6.9070    0.0000 O   0  0
   17.6920   -3.6070    0.0000 O   0  0
   19.1210   -4.4320    0.0000 O   0  0
   19.1210   -6.0820    0.0000 O   0  0
   16.2630   -4.4320    0.0000 O   0  0
   16.2630   -6.9070    0.0000 P   0  0
   15.4380   -6.9070    0.0000 O   0  0
   17.0880   -6.9070    0.0000 O   0  0
   18.4060   -3.1940    0.0000 P   0  0
   18.8190   -3.9090    0.0000 O   0  0
   17.9940   -2.4800    0.0000 O   0  0
   19.1210   -2.7820    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  5 57  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 12  1  0
 11 13  1  0
 12 29  1  0
 13 23  1  0
 14 28  1  0
 15 16  1  0
 15 28  1  0
 16 17  1  0
 17 18  1  0
 18 20  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 29 30  1  0
 30 35  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 37  1  0
 37 44  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB09985

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16644

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   15.9580   -8.4490    0.0000 O   0  0
   15.2440   -8.8610    0.0000 C   0  0
   14.5290   -8.4490    0.0000 C   0  0  2  0  0  0
   14.5290   -7.6240    0.0000 C   0  0
   15.2440   -7.2110    0.0000 O   0  0
   13.8150   -8.8610    0.0000 O   0  0
   16.6720   -8.8610    0.0000 C   0  0
   16.6720   -9.6860    0.0000 O   0  0
   13.1000   -8.4490    0.0000 C   0  0
   13.1000   -7.6240    0.0000 O   0  0
   17.3870   -8.4490    0.0000 C   0  0
   12.3860   -8.8610    0.0000 C   0  0
   18.1020   -8.8610    0.0000 C   0  0
   20.2450   -5.9740    0.0000 C   0  0
   21.6740   -5.9740    0.0000 C   0  0
   22.3880   -6.3860    0.0000 C   0  0
   23.1030   -5.9740    0.0000 C   0  0
   23.8170   -6.3860    0.0000 C   0  0
   23.1030   -7.6240    0.0000 C   0  0
   23.8170   -7.2110    0.0000 C   0  0
   23.1030   -8.4490    0.0000 C   0  0
   22.3880   -8.8610    0.0000 C   0  0
   18.8160   -8.4490    0.0000 C   0  0
   19.5300   -8.8610    0.0000 C   0  0
   20.2450   -8.4490    0.0000 C   0  0
   20.9590   -8.8610    0.0000 C   0  0
   21.6740   -8.4490    0.0000 C   0  0
   20.9590   -6.3860    0.0000 C   0  0
   11.6710   -8.4490    0.0000 C   0  0
   10.9570   -8.8610    0.0000 C   0  0
    8.8130   -8.4490    0.0000 C   0  0
    9.5280   -8.8610    0.0000 C   0  0
   10.2420   -8.4490    0.0000 C   0  0
    8.0990   -8.8610    0.0000 C   0  0
    7.3840   -8.4490    0.0000 C   0  0
   10.2420   -2.6740    0.0000 C   0  0
   10.2420   -3.4990    0.0000 C   0  0
    9.5280   -3.9110    0.0000 C   0  0
    9.5280   -4.7360    0.0000 C   0  0
    8.8130   -5.1490    0.0000 C   0  0
    8.8130   -5.9740    0.0000 C   0  0
    8.0990   -6.3860    0.0000 C   0  0
    8.0990   -7.2110    0.0000 C   0  0
    7.3840   -7.6240    0.0000 C   0  0
   15.9580   -5.1490    0.0000 C   0  0  1  0  0  0
   16.6720   -5.5610    0.0000 C   0  0
   17.3870   -5.1490    0.0000 C   0  0
   17.3870   -4.3240    0.0000 C   0  0
   16.6720   -3.9110    0.0000 C   0  0  2  0  0  0
   15.9580   -4.3240    0.0000 C   0  0
   15.2440   -5.5610    0.0000 O   0  0
   16.6720   -6.3860    0.0000 O   0  0
   16.6720   -3.0860    0.0000 O   0  0
   18.1020   -3.9110    0.0000 O   0  0
   18.1020   -5.5610    0.0000 O   0  0
   15.2440   -3.9110    0.0000 O   0  0
   15.2440   -6.3860    0.0000 P   0  0
   14.4190   -6.3860    0.0000 O   0  0
   16.0690   -6.3860    0.0000 O   0  0
   17.3870   -2.6740    0.0000 P   0  0
   17.8000   -3.3880    0.0000 O   0  0
   16.9740   -1.9590    0.0000 O   0  0
   18.1020   -2.2610    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  1
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 57  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 12  1  0
 11 13  1  0
 12 29  1  0
 13 23  1  0
 14 28  1  0
 15 16  1  0
 15 28  1  0
 16 17  1  0
 17 18  1  0
 18 20  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 29 30  1  0
 30 33  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 35 44  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB09986

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16645

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   17.5020   -9.2430    0.0000 O   0  0
   16.7880   -9.6560    0.0000 C   0  0
   16.0730   -9.2430    0.0000 C   0  0  2  0  0  0
   16.0730   -8.4180    0.0000 C   0  0
   16.7880   -8.0060    0.0000 O   0  0
   15.3590   -9.6560    0.0000 O   0  0
   18.2170   -9.6560    0.0000 C   0  0
   18.2170  -10.4800    0.0000 O   0  0
   14.6440   -9.2430    0.0000 C   0  0
   14.6440   -8.4180    0.0000 O   0  0
   18.9310   -9.2430    0.0000 C   0  0
   13.9300   -9.6560    0.0000 C   0  0
   19.6460   -9.6560    0.0000 C   0  0
   21.7890   -6.7680    0.0000 C   0  0
   23.2180   -6.7680    0.0000 C   0  0
   23.9330   -7.1800    0.0000 C   0  0
   24.6470   -6.7680    0.0000 C   0  0
   25.3620   -7.1800    0.0000 C   0  0
   24.6470   -8.4180    0.0000 C   0  0
   25.3620   -8.0060    0.0000 C   0  0
   24.6470   -9.2430    0.0000 C   0  0
   23.9330   -9.6560    0.0000 C   0  0
   20.3600   -9.2430    0.0000 C   0  0
   21.0750   -9.6560    0.0000 C   0  0
   21.7890   -9.2430    0.0000 C   0  0
   22.5040   -9.6560    0.0000 C   0  0
   23.2180   -9.2430    0.0000 C   0  0
   22.5040   -7.1800    0.0000 C   0  0
   13.2160   -9.2430    0.0000 C   0  0
   11.0720  -12.1300    0.0000 C   0  0
    9.6430  -12.1300    0.0000 C   0  0
    8.9290  -11.7180    0.0000 C   0  0
    8.2140  -12.1300    0.0000 C   0  0
    7.5000  -11.7180    0.0000 C   0  0
    8.2140  -10.4800    0.0000 C   0  0
    7.5000  -10.8930    0.0000 C   0  0
    8.2140   -9.6560    0.0000 C   0  0
    8.9290   -9.2430    0.0000 C   0  0
   12.5010   -9.6560    0.0000 C   0  0
   11.7870   -9.2430    0.0000 C   0  0
   11.0720   -9.6560    0.0000 C   0  0
   10.3580   -9.2430    0.0000 C   0  0
    9.6430   -9.6560    0.0000 C   0  0
   10.3580  -11.7180    0.0000 C   0  0
   17.5020   -5.9430    0.0000 C   0  0  1  0  0  0
   18.2170   -6.3560    0.0000 C   0  0
   18.9310   -5.9430    0.0000 C   0  0
   18.9310   -5.1180    0.0000 C   0  0
   18.2170   -4.7060    0.0000 C   0  0  2  0  0  0
   17.5020   -5.1180    0.0000 C   0  0
   16.7880   -6.3560    0.0000 O   0  0
   18.2170   -7.1800    0.0000 O   0  0
   18.2170   -3.8800    0.0000 O   0  0
   19.6460   -4.7060    0.0000 O   0  0
   19.6460   -6.3560    0.0000 O   0  0
   16.7880   -4.7060    0.0000 O   0  0
   16.7880   -7.1800    0.0000 P   0  0
   15.9630   -7.1800    0.0000 O   0  0
   17.6130   -7.1800    0.0000 O   0  0
   18.9310   -3.4680    0.0000 P   0  0
   19.3440   -4.1820    0.0000 O   0  0
   18.5190   -2.7540    0.0000 O   0  0
   19.6460   -3.0560    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  5 57  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 12  1  0
 11 13  1  0
 12 29  1  0
 13 23  1  0
 14 28  1  0
 15 16  1  0
 15 28  1  0
 16 17  1  0
 17 18  1  0
 18 20  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 29 39  1  0
 30 44  1  0
 31 32  1  0
 31 44  1  0
 32 33  1  0
 33 34  1  0
 34 36  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB09987

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16646

> <Molecular_Formula>
C45H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.492164

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   14.4510  -11.1180    0.0000 C   0  0
   13.7360  -11.5300    0.0000 C   0  0
   13.0220  -11.1180    0.0000 C   0  0
   12.3070  -11.5300    0.0000 C   0  0
   11.5930  -11.1180    0.0000 C   0  0
   10.8780  -11.5300    0.0000 C   0  0
   10.1640  -11.1180    0.0000 C   0  0
    9.4490  -11.5300    0.0000 C   0  0
   15.1650  -11.5300    0.0000 C   0  0
   15.8800  -11.1180    0.0000 C   0  0
   16.5940  -11.5300    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/20:0)

> <Source_Id>
HMDB09988

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCC

> <MMDid>
16647

> <Molecular_Formula>
C11H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.1878

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   24.6590   -7.1070    0.0000 O   0  0
   23.9450   -6.6940    0.0000 C   0  0
   23.9450   -5.8690    0.0000 O   0  0
   24.6590  -10.4070    0.0000 C   0  0  1  0  0  0
   23.9450   -9.9940    0.0000 C   0  0
   23.2300  -10.4070    0.0000 C   0  0
   23.2300  -11.2320    0.0000 C   0  0
   23.9450  -11.6440    0.0000 C   0  0  2  0  0  0
   24.6590  -11.2320    0.0000 C   0  0
   25.3740   -9.9940    0.0000 O   0  0
   23.9450   -9.1690    0.0000 O   0  0
   23.9450  -12.4690    0.0000 O   0  0
   22.5160  -11.6440    0.0000 O   0  0
   22.5160   -9.9940    0.0000 O   0  0
   25.3740  -11.6440    0.0000 O   0  0
   26.0880   -7.9320    0.0000 C   0  0
   26.0880   -7.1070    0.0000 C   0  0  1  0  0  0
   25.3740   -6.6940    0.0000 C   0  0
   25.3740   -8.3440    0.0000 O   0  0
   25.3740   -9.1690    0.0000 P   0  0
   26.1990   -9.1690    0.0000 O   0  0
   24.5490   -9.1690    0.0000 O   0  0
   26.8030   -6.6940    0.0000 O   0  0
   23.2300  -12.8820    0.0000 P   0  0
   22.8180  -12.1670    0.0000 O   0  0
   23.6430  -13.5960    0.0000 O   0  0
   22.5160  -13.2940    0.0000 O   0  0
   28.2320   -6.6940    0.0000 C   0  0
   27.5170   -7.1070    0.0000 C   0  0
   27.5170   -7.9320    0.0000 O   0  0
   23.2300   -7.1070    0.0000 C   0  0
   22.5160   -6.6940    0.0000 C   0  0
   21.8020   -7.1070    0.0000 C   0  0
   21.0870   -6.6940    0.0000 C   0  0
   20.3720   -7.1070    0.0000 C   0  0
   19.6580   -6.6940    0.0000 C   0  0
   18.9440   -7.1070    0.0000 C   0  0
   18.2290   -6.6940    0.0000 C   0  0
   18.2290   -5.8690    0.0000 C   0  0
   18.9440   -5.4570    0.0000 C   0  0
   18.9440   -4.6320    0.0000 C   0  0
   20.3720   -4.6320    0.0000 C   0  0
   19.6580   -4.2190    0.0000 C   0  0
   21.0870   -4.2190    0.0000 C   0  0
   21.8020   -4.6320    0.0000 C   0  0
   22.5160   -4.2190    0.0000 C   0  0
   23.2300   -4.6320    0.0000 C   0  0
   29.6610   -6.6940    0.0000 C   0  0
   33.2330   -7.1070    0.0000 C   0  0
   32.5190   -6.6940    0.0000 C   0  0
   31.8040   -7.1070    0.0000 C   0  0
   31.0900   -6.6940    0.0000 C   0  0
   30.3750   -7.1070    0.0000 C   0  0
   33.9480   -6.6940    0.0000 C   0  0
   34.6620   -7.1070    0.0000 C   0  0
   30.3750   -7.9320    0.0000 C   0  0
   31.0900   -8.3440    0.0000 C   0  0
   31.8040   -7.9320    0.0000 C   0  0
   32.5190   -8.3440    0.0000 C   0  0
   33.2330   -7.9320    0.0000 C   0  0
   33.9480   -8.3440    0.0000 C   0  0
   34.6620   -7.9320    0.0000 C   0  0
   28.9460   -7.1070    0.0000 C   0  0
   29.6610   -8.3440    0.0000 C   0  0
   28.9460   -7.9320    0.0000 C   0  0
  1  2  1  0
  1 18  1  0
  2  3  2  0
  2 31  1  0
  4  5  1  0
  4  9  1  0
  4 10  1  6
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  8 12  1  6
  9 15  1  0
 10 20  1  0
 12 24  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 23  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 29  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 29  1  0
 28 63  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 43  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 48 53  1  0
 48 63  1  0
 49 50  1  0
 49 54  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 62  2  0
 56 57  1  0
 56 64  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB09989

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16648

> <Molecular_Formula>
C47H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.539114

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.8900   -4.2590    0.0000 O   0  0
   16.8900   -0.9590    0.0000 C   0  0  1  0  0  0
   17.6040   -1.3720    0.0000 C   0  0
   18.3190   -0.9590    0.0000 C   0  0
   18.3190   -0.1340    0.0000 C   0  0
   17.6040    0.2780    0.0000 C   0  0  2  0  0  0
   16.8900   -0.1340    0.0000 C   0  0
   16.1750   -1.3720    0.0000 O   0  0
   17.6040   -2.1970    0.0000 O   0  0
   17.6040    1.1030    0.0000 O   0  0
   19.0330    0.2780    0.0000 O   0  0
   19.0330   -1.3720    0.0000 O   0  0
   16.1750    0.2780    0.0000 O   0  0
   15.4610   -3.4340    0.0000 C   0  0
   15.4610   -4.2590    0.0000 C   0  0  1  0  0  0
   16.1750   -4.6720    0.0000 C   0  0
   16.1750   -3.0220    0.0000 O   0  0
   16.1750   -2.1970    0.0000 P   0  0
   15.3500   -2.1970    0.0000 O   0  0
   17.0000   -2.1970    0.0000 O   0  0
   14.7460   -4.6720    0.0000 O   0  0
   18.3190    1.5160    0.0000 P   0  0
   18.7310    0.8010    0.0000 O   0  0
   17.9060    2.2300    0.0000 O   0  0
   19.0330    1.9280    0.0000 O   0  0
   21.1770   -1.7840    0.0000 C   0  0
   21.8910   -2.1970    0.0000 C   0  0
   22.6060   -1.7840    0.0000 C   0  0
   23.3200   -2.1970    0.0000 C   0  0
   24.0340   -1.7840    0.0000 C   0  0
   24.7490   -2.1970    0.0000 C   0  0
   24.7490   -3.0220    0.0000 C   0  0
   24.0340   -3.4340    0.0000 C   0  0
   24.0340   -4.2590    0.0000 C   0  0
   23.3200   -4.6720    0.0000 C   0  0
   22.6060   -4.2590    0.0000 C   0  0
   21.8910   -4.6720    0.0000 C   0  0
   21.1770   -4.2590    0.0000 C   0  0
   20.4620   -4.6720    0.0000 C   0  0
   19.7480   -4.2590    0.0000 C   0  0
   19.0330   -4.6720    0.0000 C   0  0
   18.3190   -4.2590    0.0000 C   0  0
   17.6040   -4.6720    0.0000 C   0  0
   17.6040   -5.4970    0.0000 O   0  0
    9.0310   -7.1470    0.0000 C   0  0
    8.3160   -6.7340    0.0000 C   0  0
    7.6020   -7.1470    0.0000 C   0  0
    6.8870   -6.7340    0.0000 C   0  0
    6.1730   -7.1470    0.0000 C   0  0
    5.4580   -6.7340    0.0000 C   0  0
    5.4580   -5.9090    0.0000 C   0  0
    6.1730   -5.4970    0.0000 C   0  0
    6.1730   -4.6720    0.0000 C   0  0
    6.8870   -4.2590    0.0000 C   0  0
    7.6020   -4.6720    0.0000 C   0  0
    8.3160   -4.2590    0.0000 C   0  0
    9.0310   -4.6720    0.0000 C   0  0
    9.7450   -4.2590    0.0000 C   0  0
   10.4600   -4.6720    0.0000 C   0  0
   11.1740   -4.2590    0.0000 C   0  0
   11.8880   -4.6720    0.0000 C   0  0
   12.6030   -4.2590    0.0000 C   0  0
   13.3170   -4.6720    0.0000 C   0  0
   14.0320   -4.2590    0.0000 C   0  0
   14.0320   -3.4340    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB09990

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16649

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.8940   -3.6280    0.0000 O   0  0
   15.8940   -0.3280    0.0000 C   0  0  1  0  0  0
   16.6080   -0.7400    0.0000 C   0  0
   17.3230   -0.3280    0.0000 C   0  0
   17.3230    0.4970    0.0000 C   0  0
   16.6080    0.9100    0.0000 C   0  0  2  0  0  0
   15.8940    0.4970    0.0000 C   0  0
   15.1790   -0.7400    0.0000 O   0  0
   16.6080   -1.5650    0.0000 O   0  0
   16.6080    1.7350    0.0000 O   0  0
   18.0370    0.9100    0.0000 O   0  0
   18.0370   -0.7400    0.0000 O   0  0
   15.1790    0.9100    0.0000 O   0  0
   14.4650   -2.8030    0.0000 C   0  0
   14.4650   -3.6280    0.0000 C   0  0  1  0  0  0
   15.1790   -4.0400    0.0000 C   0  0
   15.1790   -2.3900    0.0000 O   0  0
   15.1790   -1.5650    0.0000 P   0  0
   14.3540   -1.5650    0.0000 O   0  0
   16.0040   -1.5650    0.0000 O   0  0
   13.7500   -4.0400    0.0000 O   0  0
   17.3230    2.1470    0.0000 P   0  0
   17.7350    1.4330    0.0000 O   0  0
   16.9100    2.8620    0.0000 O   0  0
   18.0370    2.5600    0.0000 O   0  0
   20.1810   -1.1530    0.0000 C   0  0
   20.8950   -1.5650    0.0000 C   0  0
   21.6100   -1.1530    0.0000 C   0  0
   22.3240   -1.5650    0.0000 C   0  0
   23.0390   -1.1530    0.0000 C   0  0
   23.7530   -1.5650    0.0000 C   0  0
   23.7530   -2.3900    0.0000 C   0  0
   23.0390   -2.8030    0.0000 C   0  0
   23.0390   -3.6280    0.0000 C   0  0
   22.3240   -4.0400    0.0000 C   0  0
   21.6100   -3.6280    0.0000 C   0  0
   20.8950   -4.0400    0.0000 C   0  0
   20.1810   -3.6280    0.0000 C   0  0
   19.4660   -4.0400    0.0000 C   0  0
   18.7520   -3.6280    0.0000 C   0  0
   18.0370   -4.0400    0.0000 C   0  0
   17.3230   -3.6280    0.0000 C   0  0
   16.6080   -4.0400    0.0000 C   0  0
   16.6080   -4.8650    0.0000 O   0  0
   13.7500  -11.4650    0.0000 C   0  0
   13.0360  -11.0530    0.0000 C   0  0
   13.0360  -10.2280    0.0000 C   0  0
   12.3220   -9.8150    0.0000 C   0  0
   12.3220   -8.9900    0.0000 C   0  0
   11.6070   -8.5780    0.0000 C   0  0
   11.6070   -7.7530    0.0000 C   0  0
   10.8920   -7.3400    0.0000 C   0  0
   10.1780   -7.7530    0.0000 C   0  0
    9.4640   -7.3400    0.0000 C   0  0
    9.4640   -6.5150    0.0000 C   0  0
    8.7490   -6.1030    0.0000 C   0  0
    8.7490   -5.2780    0.0000 C   0  0
    9.4640   -4.8650    0.0000 C   0  0
    9.4640   -4.0400    0.0000 C   0  0
   10.1780   -3.6280    0.0000 C   0  0
   10.8920   -4.0400    0.0000 C   0  0
   11.6070   -3.6280    0.0000 C   0  0
   12.3220   -4.0400    0.0000 C   0  0
   13.0360   -3.6280    0.0000 C   0  0
   13.0360   -2.8030    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 21  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB09991

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16650

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.9860   -4.2650    0.0000 O   0  0
   25.1280   -7.5650    0.0000 C   0  0  1  0  0  0
   24.4130   -7.1530    0.0000 C   0  0
   23.6990   -7.5650    0.0000 C   0  0
   23.6990   -8.3900    0.0000 C   0  0
   24.4130   -8.8030    0.0000 C   0  0  2  0  0  0
   25.1280   -8.3900    0.0000 C   0  0
   25.8420   -7.1530    0.0000 O   0  0
   24.4130   -6.3280    0.0000 O   0  0
   24.4130   -9.6280    0.0000 O   0  0
   22.9840   -8.8030    0.0000 O   0  0
   22.9840   -7.1530    0.0000 O   0  0
   25.8420   -8.8030    0.0000 O   0  0
   26.5570   -5.0900    0.0000 C   0  0
   26.5570   -4.2650    0.0000 C   0  0  1  0  0  0
   27.2710   -3.8530    0.0000 C   0  0
   25.8420   -5.5030    0.0000 O   0  0
   25.8420   -6.3280    0.0000 P   0  0
   26.6670   -6.3280    0.0000 O   0  0
   25.0170   -6.3280    0.0000 O   0  0
   25.8420   -3.8530    0.0000 O   0  0
   23.6990  -10.0400    0.0000 P   0  0
   23.2860   -9.3260    0.0000 O   0  0
   24.1110  -10.7550    0.0000 O   0  0
   22.9840  -10.4530    0.0000 O   0  0
   30.8440    0.6850    0.0000 C   0  0
   30.8440   -0.1400    0.0000 C   0  0
   31.5580   -0.5530    0.0000 C   0  0
   31.5580   -1.3780    0.0000 C   0  0
   32.2720   -1.7900    0.0000 C   0  0
   32.9870   -1.3780    0.0000 C   0  0
   33.7020   -1.7900    0.0000 C   0  0
   33.7020   -2.6150    0.0000 C   0  0
   34.4160   -3.0280    0.0000 C   0  0
   34.4160   -3.8530    0.0000 C   0  0
   33.7020   -4.2650    0.0000 C   0  0
   32.9870   -3.8530    0.0000 C   0  0
   32.2720   -4.2650    0.0000 C   0  0
   31.5580   -3.8530    0.0000 C   0  0
   30.8440   -4.2650    0.0000 C   0  0
   30.1290   -3.8530    0.0000 C   0  0
   29.4150   -4.2650    0.0000 C   0  0
   28.7000   -3.8530    0.0000 C   0  0
   28.7000   -3.0280    0.0000 O   0  0
   22.2700   -5.0900    0.0000 C   0  0
   21.5560   -5.5030    0.0000 C   0  0
   21.5560   -6.3280    0.0000 C   0  0
   20.8410   -6.7400    0.0000 C   0  0
   20.8410   -7.5650    0.0000 C   0  0
   20.1260   -7.9780    0.0000 C   0  0
   19.4120   -7.5650    0.0000 C   0  0
   19.4120   -6.7400    0.0000 C   0  0
   18.6980   -6.3280    0.0000 C   0  0
   18.6980   -5.5030    0.0000 C   0  0
   19.4120   -5.0900    0.0000 C   0  0
   19.4120   -4.2650    0.0000 C   0  0
   20.1260   -3.8530    0.0000 C   0  0
   20.8410   -4.2650    0.0000 C   0  0
   21.5560   -3.8530    0.0000 C   0  0
   22.2700   -4.2650    0.0000 C   0  0
   22.9840   -3.8530    0.0000 C   0  0
   23.6990   -4.2650    0.0000 C   0  0
   24.4130   -3.8530    0.0000 C   0  0
   25.1280   -4.2650    0.0000 C   0  0
   25.1280   -5.0900    0.0000 O   0  0
  1 16  1  0
  1 43  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 21  1  6
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB09992

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16651

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   40.5500   -8.1800    0.0000 O   0  0
   39.8350   -7.7680    0.0000 C   0  0
   39.1210   -8.1800    0.0000 C   0  0  2  0  0  0
   39.1210   -9.0050    0.0000 C   0  0
   38.4060   -9.4180    0.0000 O   0  0
   38.4060   -7.7680    0.0000 O   0  0
   41.2640   -7.7680    0.0000 C   0  0
   41.2640   -6.9430    0.0000 O   0  0
   37.6920   -8.1800    0.0000 C   0  0
   37.6920   -9.0050    0.0000 O   0  0
   41.9790   -8.1800    0.0000 C   0  0
   42.6930   -7.7680    0.0000 C   0  0
   43.4080   -8.1800    0.0000 C   0  0
   44.1220   -7.7680    0.0000 C   0  0
   44.8370   -8.1800    0.0000 C   0  0
   45.5510   -6.9430    0.0000 C   0  0
   46.2660   -6.5300    0.0000 C   0  0
   45.5510   -5.2930    0.0000 C   0  0
   44.8370   -5.7050    0.0000 C   0  0
   42.6930   -1.9930    0.0000 C   0  0
   42.6930   -2.8180    0.0000 C   0  0
   43.4080   -3.2300    0.0000 C   0  0
   43.4080   -4.0550    0.0000 C   0  0
   44.1220   -4.4680    0.0000 C   0  0
   44.1220   -5.2930    0.0000 C   0  0
   46.2660   -5.7050    0.0000 C   0  0
   45.5510   -7.7680    0.0000 C   0  0
   36.9770   -7.7680    0.0000 C   0  0
   34.1200   -7.7680    0.0000 C   0  0
   34.8340   -8.1800    0.0000 C   0  0
   35.5480   -7.7680    0.0000 C   0  0
   36.2630   -8.1800    0.0000 C   0  0
   33.4050   -8.1800    0.0000 C   0  0
   32.6910   -7.7680    0.0000 C   0  0
   31.9760   -8.1800    0.0000 C   0  0
   31.2620   -7.7680    0.0000 C   0  0
   30.5470   -8.1800    0.0000 C   0  0
   29.8330   -7.7680    0.0000 C   0  0
   29.1180   -8.1800    0.0000 C   0  0
   28.4040   -7.7680    0.0000 C   0  0
   27.6890   -8.1800    0.0000 C   0  0
   26.9750   -7.7680    0.0000 C   0  0
   26.2600   -8.1800    0.0000 C   0  0
   25.5460   -7.7680    0.0000 C   0  0
   37.6920  -11.4800    0.0000 C   0  0  1  0  0  0
   36.9770  -11.0680    0.0000 C   0  0
   36.2630  -11.4800    0.0000 C   0  0
   36.2630  -12.3050    0.0000 C   0  0
   36.9770  -12.7180    0.0000 C   0  0  2  0  0  0
   37.6920  -12.3050    0.0000 C   0  0
   38.4060  -11.0680    0.0000 O   0  0
   36.9770  -10.2430    0.0000 O   0  0
   36.9770  -13.5430    0.0000 O   0  0
   35.5480  -12.7180    0.0000 O   0  0
   35.5480  -11.0680    0.0000 O   0  0
   38.4060  -12.7180    0.0000 O   0  0
   38.4060  -10.2430    0.0000 P   0  0
   39.2310  -10.2430    0.0000 O   0  0
   37.5810  -10.2430    0.0000 O   0  0
   36.2630  -13.9550    0.0000 P   0  0
   35.8500  -13.2410    0.0000 O   0  0
   36.6750  -14.6700    0.0000 O   0  0
   35.5480  -14.3680    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  6
  4  5  1  0
  5 57  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 28  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 27  2  0
 16 17  1  0
 16 27  1  0
 17 26  2  0
 18 19  1  0
 18 26  1  0
 19 25  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 28 32  1  0
 29 30  1  0
 29 33  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(18:3(6Z,9Z,12Z)/18:0)

> <Source_Id>
HMDB09993

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:3(6Z,9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16652

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 68 68  0  0  1  0            999 V2000
   21.5210    0.3700    0.0000 O   0  0
   20.8060   -0.0420    0.0000 C   0  0
   20.8060   -0.8670    0.0000 C   0  0  2  0  0  0
   20.0920   -1.2800    0.0000 C   0  0
   19.3780   -0.8670    0.0000 O   0  0
   21.5210   -1.2800    0.0000 O   0  0
   21.5210    1.1950    0.0000 C   0  0
   20.8060    1.6080    0.0000 O   0  0
   22.2350   -0.8670    0.0000 C   0  0
   22.2350   -0.0420    0.0000 O   0  0
   22.2350    1.6080    0.0000 C   0  0
   22.2350    2.4330    0.0000 C   0  0
   22.9500    2.8450    0.0000 C   0  0
   22.9500    3.6700    0.0000 C   0  0
   23.6640    4.0830    0.0000 C   0  0
   22.9500    5.3200    0.0000 C   0  0
   22.2350    4.9080    0.0000 C   0  0
   21.5210    6.1450    0.0000 C   0  0
   20.8060    6.5580    0.0000 C   0  0
   22.9500   10.2700    0.0000 C   0  0
   22.2350    9.8580    0.0000 C   0  0
   22.2350    9.0330    0.0000 C   0  0
   21.5210    8.6200    0.0000 C   0  0
   21.5210    7.7950    0.0000 C   0  0
   20.8060    7.3830    0.0000 C   0  0
   21.5210    5.3200    0.0000 C   0  0
   23.6640    4.9080    0.0000 C   0  0
   24.3790   -1.2800    0.0000 C   0  0
   27.9510   -0.8670    0.0000 C   0  0
   27.2370   -1.2800    0.0000 C   0  0
   26.5220   -0.8670    0.0000 C   0  0
   25.8080   -1.2800    0.0000 C   0  0
   25.0930   -0.8670    0.0000 C   0  0
   28.6660   -1.2800    0.0000 C   0  0
   29.3800   -0.8670    0.0000 C   0  0
   32.2380   -4.9920    0.0000 C   0  0
   31.5240   -4.5800    0.0000 C   0  0
   31.5240   -3.7550    0.0000 C   0  0
   30.8090   -3.3420    0.0000 C   0  0
   30.8090   -2.5170    0.0000 C   0  0
   30.0940   -2.1050    0.0000 C   0  0
   30.0940   -1.2800    0.0000 C   0  0
   23.6640   -0.8670    0.0000 C   0  0
   22.9500   -1.2800    0.0000 C   0  0
   14.3760   -1.2800    0.0000 C   0  0  1  0  0  0
   14.3760   -0.4550    0.0000 C   0  0
   13.6620   -0.0420    0.0000 C   0  0
   12.9470   -0.4550    0.0000 C   0  0
   12.9470   -1.2800    0.0000 C   0  0  2  0  0  0
   13.6620   -1.6920    0.0000 C   0  0
   15.0910   -1.6920    0.0000 O   0  0
   15.0910   -0.0420    0.0000 O   0  0
   12.2330   -1.6920    0.0000 O   0  0
   12.2330   -0.0420    0.0000 O   0  0
   13.6620    0.7830    0.0000 O   0  0
   13.6620   -2.5170    0.0000 O   0  0
   17.2340   -1.2800    0.0000 C   0  0
   17.9480   -0.8670    0.0000 C   0  0  1  0  0  0
   18.6630   -1.2800    0.0000 C   0  0
   16.5200   -0.8670    0.0000 O   0  0
   15.8050   -1.2800    0.0000 P   0  0
   16.2180   -1.9940    0.0000 O   0  0
   15.3930   -0.5660    0.0000 O   0  0
   17.9480   -0.0420    0.0000 O   0  0
   11.5180   -1.2800    0.0000 P   0  0
   11.9310   -0.5660    0.0000 O   0  0
   11.1060   -1.9940    0.0000 O   0  0
   10.8040   -0.8670    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  1
  3  6  1  0
  4  5  1  0
  5 59  1  0
  6  9  1  0
  7  8  2  0
  7 11  1  0
  9 10  2  0
  9 44  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 27  2  0
 16 17  1  0
 16 27  1  0
 17 26  2  0
 18 19  1  0
 18 26  1  0
 19 25  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 28 33  1  0
 28 43  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 35 42  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 61  1  0
 53 65  1  0
 57 58  1  0
 57 60  1  0
 58 59  1  0
 58 64  1  6
 60 61  1  0
 61 62  1  0
 61 63  2  0
 65 66  2  0
 65 67  1  0
 65 68  1  0
M  END
> <Synonyms>
PIP(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB09994

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16653

> <Molecular_Formula>
C48H86O18P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.528944

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    3.7020   -7.0830    0.0000 C   0  0
    4.4160   -7.4960    0.0000 C   0  0
    5.1310   -7.0830    0.0000 C   0  0
    5.8450   -7.4960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <Synonyms>
PIP(18:3(6Z,9Z,12Z)/18:1(9Z))
Butane (NF)
Butyl Group

> <Source_Id>
HMDB09995
D03186
DB03689

> <Source>
HMDB
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
PIP(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCC

> <MMDid>
16654

> <Molecular_Formula>
C4H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.07825

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.8060   -5.5130    0.0000 C   0  0  1  0  0  0
   15.5200   -5.9250    0.0000 C   0  0
   16.2350   -5.5130    0.0000 C   0  0
   16.2350   -4.6880    0.0000 C   0  0
   15.5200   -4.2750    0.0000 C   0  0  2  0  0  0
   14.8060   -4.6880    0.0000 C   0  0
   14.0910   -5.9250    0.0000 O   0  0
   15.5200   -6.7500    0.0000 O   0  0
   15.5200   -3.4500    0.0000 O   0  0
   16.9490   -4.2750    0.0000 O   0  0
   16.9490   -5.9250    0.0000 O   0  0
   14.0910   -4.2750    0.0000 O   0  0
   13.3770   -7.9880    0.0000 C   0  0
   13.3770   -8.8130    0.0000 C   0  0  1  0  0  0
   12.6620   -9.2250    0.0000 C   0  0
   14.0910   -7.5750    0.0000 O   0  0
   14.0910   -6.7500    0.0000 P   0  0
   13.2660   -6.7500    0.0000 O   0  0
   14.9160   -6.7500    0.0000 O   0  0
   16.2350   -3.0380    0.0000 P   0  0
   16.6470   -3.7520    0.0000 O   0  0
   15.8220   -2.3230    0.0000 O   0  0
   16.9490   -2.6250    0.0000 O   0  0
   11.9480   -8.8130    0.0000 O   0  0
   11.2330   -9.2250    0.0000 C   0  0
   11.2330  -10.0500    0.0000 O   0  0
   14.0910   -9.2250    0.0000 O   0  0
   19.8070   -9.2250    0.0000 C   0  0
   19.0920   -8.8130    0.0000 C   0  0
   18.3780   -9.2250    0.0000 C   0  0
   17.6640   -8.8130    0.0000 C   0  0
   16.9490   -9.2250    0.0000 C   0  0
   16.2350   -8.8130    0.0000 C   0  0
   15.5200   -9.2250    0.0000 C   0  0
   14.8060   -8.8130    0.0000 C   0  0
   14.8060   -7.9880    0.0000 O   0  0
    9.0900  -10.4630    0.0000 C   0  0
    9.0900  -11.2880    0.0000 C   0  0
    7.6610  -11.2880    0.0000 C   0  0
    6.9460  -11.7000    0.0000 C   0  0
    6.2320  -10.4630    0.0000 C   0  0
    5.5180  -10.0500    0.0000 C   0  0
    9.0900   -8.8130    0.0000 C   0  0
    8.3760   -9.2250    0.0000 C   0  0
    7.6610   -8.8130    0.0000 C   0  0
    6.9460   -9.2250    0.0000 C   0  0
    6.2320   -8.8130    0.0000 C   0  0
    5.5180   -9.2250    0.0000 C   0  0
    6.2320  -11.2880    0.0000 C   0  0
    8.3760  -11.7000    0.0000 C   0  0
    9.8040   -9.2250    0.0000 C   0  0
   10.5190   -8.8130    0.0000 C   0  0
    9.8040  -10.0500    0.0000 C   0  0
   20.5220   -8.8130    0.0000 C   0  0
   21.2360   -9.2250    0.0000 C   0  0
   21.9500   -8.8130    0.0000 C   0  0
   22.6650   -9.2250    0.0000 C   0  0
   23.3790   -8.8130    0.0000 C   0  0
   24.0940   -9.2250    0.0000 C   0  0
   24.8080   -8.8130    0.0000 C   0  0
   25.5230   -9.2250    0.0000 C   0  0
   26.2370   -8.8130    0.0000 C   0  0
   26.9520   -9.2250    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 27  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 52  1  0
 27 35  1  0
 28 29  1  0
 28 54  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 37 53  1  0
 38 50  2  0
 39 40  1  0
 39 50  1  0
 40 49  2  0
 41 42  1  0
 41 49  1  0
 42 48  2  0
 43 44  1  0
 43 51  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 51 52  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(18:3(9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB09996

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(18:3(9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16655

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   17.7760   -5.8180    0.0000 C   0  0  1  0  0  0
   18.4900   -6.2300    0.0000 C   0  0
   19.2050   -5.8180    0.0000 C   0  0
   19.2050   -4.9930    0.0000 C   0  0
   18.4900   -4.5800    0.0000 C   0  0  2  0  0  0
   17.7760   -4.9930    0.0000 C   0  0
   17.0610   -6.2300    0.0000 O   0  0
   18.4900   -7.0550    0.0000 O   0  0
   18.4900   -3.7550    0.0000 O   0  0
   19.9190   -4.5800    0.0000 O   0  0
   19.9190   -6.2300    0.0000 O   0  0
   17.0610   -4.5800    0.0000 O   0  0
   16.3470   -8.2930    0.0000 C   0  0
   16.3470   -9.1180    0.0000 C   0  0  1  0  0  0
   15.6320   -9.5300    0.0000 C   0  0
   17.0610   -7.8800    0.0000 O   0  0
   17.0610   -7.0550    0.0000 P   0  0
   16.2360   -7.0550    0.0000 O   0  0
   17.8860   -7.0550    0.0000 O   0  0
   19.2050   -3.3430    0.0000 P   0  0
   19.6170   -4.0570    0.0000 O   0  0
   18.7920   -2.6280    0.0000 O   0  0
   19.9190   -2.9300    0.0000 O   0  0
   14.9180   -9.1180    0.0000 O   0  0
   14.2030   -9.5300    0.0000 C   0  0
   14.2030  -10.3550    0.0000 O   0  0
   17.0610   -9.5300    0.0000 O   0  0
   17.7760   -9.1180    0.0000 C   0  0
   17.7760   -8.2930    0.0000 O   0  0
   21.3480   -9.5300    0.0000 C   0  0
   20.6340   -9.1180    0.0000 C   0  0
   19.9190   -9.5300    0.0000 C   0  0
   19.2050   -9.1180    0.0000 C   0  0
   18.4900   -9.5300    0.0000 C   0  0
   22.0630   -9.1180    0.0000 C   0  0
   22.7770   -9.5300    0.0000 C   0  0
   23.4920   -9.1180    0.0000 C   0  0
   24.2060   -9.5300    0.0000 C   0  0
   24.2060  -10.3550    0.0000 C   0  0
   24.9200  -10.7680    0.0000 C   0  0
   24.2060  -12.0050    0.0000 C   0  0
   24.9200  -11.5930    0.0000 C   0  0
   24.2060  -12.8300    0.0000 C   0  0
   23.4920  -13.2430    0.0000 C   0  0
   23.4920  -14.0680    0.0000 C   0  0
   22.7770  -14.4800    0.0000 C   0  0
    2.7720   -9.5300    0.0000 C   0  0
    3.4860   -9.1180    0.0000 C   0  0
    4.2010   -9.5300    0.0000 C   0  0
    4.9150   -9.1180    0.0000 C   0  0
    5.6300   -9.5300    0.0000 C   0  0
    6.3440   -9.1180    0.0000 C   0  0
    7.0590   -9.5300    0.0000 C   0  0
    7.7730   -9.1180    0.0000 C   0  0
    8.4880   -9.5300    0.0000 C   0  0
    9.2020   -9.1180    0.0000 C   0  0
    9.9170   -9.5300    0.0000 C   0  0
   10.6310   -9.1180    0.0000 C   0  0
   11.3460   -9.5300    0.0000 C   0  0
   12.0600   -9.1180    0.0000 C   0  0
   12.7740   -9.5300    0.0000 C   0  0
   13.4890   -9.1180    0.0000 C   0  0
    2.0570   -9.1180    0.0000 C   0  0
    1.3430   -9.5300    0.0000 C   0  0
    0.6280   -9.1180    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 27  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 62  1  0
 27 28  1  0
 28 29  2  0
 28 34  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 42  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 48  1  0
 47 63  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(20:0/18:2(9Z,12Z))

> <Source_Id>
HMDB09997

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16656

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   15.5370   -4.8560    0.0000 O   0  0
   14.8220   -5.2690    0.0000 C   0  0
   14.8220   -6.0940    0.0000 O   0  0
   14.1080   -4.8560    0.0000 C   0  0
   13.3930   -5.2690    0.0000 C   0  0
   11.9640   -5.2690    0.0000 C   0  0
   12.6790   -4.8560    0.0000 C   0  0
    9.1060   -5.2690    0.0000 C   0  0
    9.8210   -4.8560    0.0000 C   0  0
   10.5350   -5.2690    0.0000 C   0  0
   11.2500   -4.8560    0.0000 C   0  0
    8.3920   -4.8560    0.0000 C   0  0
    7.6780   -5.2690    0.0000 C   0  0
    9.1060   -1.1440    0.0000 C   0  0
    8.3920   -1.5560    0.0000 C   0  0
    8.3920   -2.3810    0.0000 C   0  0
    7.6780   -2.7940    0.0000 C   0  0
    7.6780   -3.6190    0.0000 C   0  0
    6.9630   -4.0310    0.0000 C   0  0
    6.9630   -4.8560    0.0000 C   0  0
    9.1060   -0.3190    0.0000 C   0  0
    9.8210    0.0940    0.0000 C   0  0
   18.3950   -1.5560    0.0000 C   0  0  1  0  0  0
   19.1090   -1.9690    0.0000 C   0  0
   19.8240   -1.5560    0.0000 C   0  0
   19.8240   -0.7310    0.0000 C   0  0
   19.1090   -0.3190    0.0000 C   0  0  2  0  0  0
   18.3950   -0.7310    0.0000 C   0  0
   17.6800   -1.9690    0.0000 O   0  0
   19.1090   -2.7940    0.0000 O   0  0
   19.1090    0.5060    0.0000 O   0  0
   20.5380   -0.3190    0.0000 O   0  0
   20.5380   -1.9690    0.0000 O   0  0
   17.6800   -0.3190    0.0000 O   0  0
   16.9660   -4.0310    0.0000 C   0  0
   16.9660   -4.8560    0.0000 C   0  0  1  0  0  0
   16.2510   -5.2690    0.0000 C   0  0
   17.6800   -3.6190    0.0000 O   0  0
   17.6800   -2.7940    0.0000 P   0  0
   16.8550   -2.7940    0.0000 O   0  0
   18.5050   -2.7940    0.0000 O   0  0
   17.6800   -5.2690    0.0000 O   0  0
   19.8240    0.9190    0.0000 P   0  0
   20.2360    0.2040    0.0000 O   0  0
   19.4110    1.6330    0.0000 O   0  0
   20.5380    1.3310    0.0000 O   0  0
   19.1090   -5.2690    0.0000 C   0  0
   18.3950   -4.8560    0.0000 C   0  0
   18.3950   -4.0310    0.0000 O   0  0
   19.8240   -4.8560    0.0000 C   0  0
   23.3960   -5.2690    0.0000 C   0  0
   22.6810   -4.8560    0.0000 C   0  0
   21.9670   -5.2690    0.0000 C   0  0
   21.2520   -4.8560    0.0000 C   0  0
   20.5380   -5.2690    0.0000 C   0  0
   24.1100   -4.8560    0.0000 C   0  0
   26.9680   -4.8560    0.0000 C   0  0
   26.2540   -5.2690    0.0000 C   0  0
   25.5390   -4.8560    0.0000 C   0  0
   24.8250   -5.2690    0.0000 C   0  0
   27.6830   -5.2690    0.0000 C   0  0
   29.1120   -5.2690    0.0000 C   0  0
   28.3970   -4.8560    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  6 11  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 20  2  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 39  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 36 42  1  6
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 48  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  1  0
 47 50  1  0
 48 49  2  0
 50 55  1  0
 51 52  1  0
 51 56  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 60  1  0
 57 58  1  0
 57 61  1  0
 58 59  1  0
 59 60  1  0
 61 63  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(20:1(11Z)/16:0)

> <Source_Id>
HMDB09998

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16657

> <Molecular_Formula>
C45H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.539114

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   31.6970  -11.1420    0.0000 C   0  0  1  0  0  0
   30.9830  -10.7300    0.0000 C   0  0
   30.2680  -11.1420    0.0000 C   0  0
   30.2680  -11.9670    0.0000 C   0  0
   30.9830  -12.3800    0.0000 C   0  0  2  0  0  0
   31.6970  -11.9670    0.0000 C   0  0
   32.4120  -10.7300    0.0000 O   0  0
   30.9830   -9.9040    0.0000 O   0  0
   30.9830  -13.2040    0.0000 O   0  0
   29.5540  -12.3800    0.0000 O   0  0
   29.5540  -10.7300    0.0000 O   0  0
   32.4120  -12.3800    0.0000 O   0  0
   33.1260   -8.6670    0.0000 C   0  0
   33.1260   -7.8420    0.0000 C   0  0  1  0  0  0
   32.4120   -7.4300    0.0000 C   0  0
   32.4120   -9.0800    0.0000 O   0  0
   32.4120   -9.9040    0.0000 P   0  0
   33.2370   -9.9040    0.0000 O   0  0
   31.5870   -9.9040    0.0000 O   0  0
   30.2680  -13.6170    0.0000 P   0  0
   29.8560  -12.9020    0.0000 O   0  0
   30.6810  -14.3320    0.0000 O   0  0
   29.5540  -14.0300    0.0000 O   0  0
   31.6970   -7.8420    0.0000 O   0  0
   30.9830   -7.4300    0.0000 C   0  0
   30.9830   -6.6040    0.0000 O   0  0
   33.8410   -7.4300    0.0000 O   0  0
   34.5550   -7.8420    0.0000 C   0  0
   34.5550   -8.6670    0.0000 O   0  0
   30.2680   -7.8420    0.0000 C   0  0
   28.8390   -7.8420    0.0000 C   0  0
   25.2670   -7.4300    0.0000 C   0  0
   25.9810   -7.8420    0.0000 C   0  0
   26.6960   -7.4300    0.0000 C   0  0
   27.4100   -7.8420    0.0000 C   0  0
   28.1250   -7.4300    0.0000 C   0  0
   24.5520   -7.8420    0.0000 C   0  0
   23.8380   -7.4300    0.0000 C   0  0
   28.1250   -6.6040    0.0000 C   0  0
   27.4100   -6.1920    0.0000 C   0  0
   26.6960   -6.6040    0.0000 C   0  0
   25.9810   -6.1920    0.0000 C   0  0
   25.2670   -6.6040    0.0000 C   0  0
   24.5520   -6.1920    0.0000 C   0  0
   23.8380   -6.6040    0.0000 C   0  0
   29.5540   -7.4300    0.0000 C   0  0
   28.8390   -6.1920    0.0000 C   0  0
   29.5540   -6.6040    0.0000 C   0  0
   38.1270   -2.4800    0.0000 C   0  0
   38.8420   -2.8920    0.0000 C   0  0
   38.8420   -3.7170    0.0000 C   0  0
   39.5560   -4.1300    0.0000 C   0  0
   39.5560   -4.9540    0.0000 C   0  0
   40.2710   -5.3670    0.0000 C   0  0
   40.2710   -6.1920    0.0000 C   0  0
   40.9850   -6.6040    0.0000 C   0  0
   40.9850   -7.4300    0.0000 C   0  0
   40.2710   -7.8420    0.0000 C   0  0
   39.5560   -7.4300    0.0000 C   0  0
   38.8420   -7.8420    0.0000 C   0  0
   38.1270   -7.4300    0.0000 C   0  0
   37.4130   -7.8420    0.0000 C   0  0
   36.6980   -7.4300    0.0000 C   0  0
   35.9840   -7.8420    0.0000 C   0  0
   35.2700   -7.4300    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 27  1  1
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 30  1  0
 27 28  1  0
 28 29  2  0
 28 65  1  0
 30 46  1  0
 31 36  1  0
 31 46  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 45  2  0
 39 40  1  0
 39 47  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 47 48  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(20:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10000

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16658

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.0900   -7.3970    0.0000 O   0  0
   26.3750   -6.9850    0.0000 C   0  0
   26.3750   -6.1600    0.0000 O   0  0
   27.0900  -10.6970    0.0000 C   0  0  1  0  0  0
   26.3750  -10.2850    0.0000 C   0  0
   25.6610  -10.6970    0.0000 C   0  0
   25.6610  -11.5220    0.0000 C   0  0
   26.3750  -11.9350    0.0000 C   0  0  2  0  0  0
   27.0900  -11.5220    0.0000 C   0  0
   27.8040  -10.2850    0.0000 O   0  0
   26.3750   -9.4600    0.0000 O   0  0
   26.3750  -12.7600    0.0000 O   0  0
   24.9460  -11.9350    0.0000 O   0  0
   24.9460  -10.2850    0.0000 O   0  0
   27.8040  -11.9350    0.0000 O   0  0
   28.5180   -8.2220    0.0000 C   0  0
   28.5180   -7.3970    0.0000 C   0  0  1  0  0  0
   27.8040   -6.9850    0.0000 C   0  0
   27.8040   -8.6350    0.0000 O   0  0
   27.8040   -9.4600    0.0000 P   0  0
   28.6290   -9.4600    0.0000 O   0  0
   26.9790   -9.4600    0.0000 O   0  0
   29.2330   -6.9850    0.0000 O   0  0
   25.6610  -13.1720    0.0000 P   0  0
   25.2480  -12.4580    0.0000 O   0  0
   26.0730  -13.8870    0.0000 O   0  0
   24.9460  -13.5850    0.0000 O   0  0
   29.9470   -7.3970    0.0000 C   0  0
   29.9470   -8.2220    0.0000 O   0  0
   25.6610   -7.3970    0.0000 C   0  0
   24.2320   -7.3970    0.0000 C   0  0
   20.6590   -6.9850    0.0000 C   0  0
   21.3740   -7.3970    0.0000 C   0  0
   22.0880   -6.9850    0.0000 C   0  0
   22.8030   -7.3970    0.0000 C   0  0
   23.5170   -6.9850    0.0000 C   0  0
   19.9450   -7.3970    0.0000 C   0  0
   19.2300   -6.9850    0.0000 C   0  0
   23.5170   -6.1600    0.0000 C   0  0
   22.8030   -5.7470    0.0000 C   0  0
   22.0880   -6.1600    0.0000 C   0  0
   21.3740   -5.7470    0.0000 C   0  0
   20.6590   -6.1600    0.0000 C   0  0
   19.9450   -5.7470    0.0000 C   0  0
   19.2300   -6.1600    0.0000 C   0  0
   24.9460   -6.9850    0.0000 C   0  0
   24.2320   -5.7470    0.0000 C   0  0
   24.9460   -6.1600    0.0000 C   0  0
   31.3760   -7.3970    0.0000 C   0  0
   32.0910   -6.9850    0.0000 C   0  0
   32.8050   -7.3970    0.0000 C   0  0
   33.5200   -6.9850    0.0000 C   0  0
   34.2340   -7.3970    0.0000 C   0  0
   34.9490   -6.9850    0.0000 C   0  0
   35.6630   -7.3970    0.0000 C   0  0
   35.6630   -8.2220    0.0000 C   0  0
   34.9490   -8.6350    0.0000 C   0  0
   34.9490   -9.4600    0.0000 C   0  0
   33.5200   -9.4600    0.0000 C   0  0
   34.2340   -9.8720    0.0000 C   0  0
   32.8050   -9.8720    0.0000 C   0  0
   32.0910   -9.4600    0.0000 C   0  0
   31.3760   -9.8720    0.0000 C   0  0
   30.6620   -9.4600    0.0000 C   0  0
   30.6620   -6.9850    0.0000 C   0  0
  1  2  1  0
  1 18  1  0
  2  3  2  0
  2 30  1  0
  4  5  1  0
  4  9  1  0
  4 10  1  6
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  8 12  1  6
  9 15  1  0
 10 20  1  0
 12 24  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 23  1  1
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 28  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 29  2  0
 28 65  1  0
 30 46  1  0
 31 36  1  0
 31 46  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 45  2  0
 39 40  1  0
 39 47  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 47 48  1  0
 49 50  1  0
 49 65  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 60  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
PIP(20:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10001

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16659

> <Molecular_Formula>
C47H86O16P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.539114

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   13.6970   -7.1460    0.0000 O   0  0
   12.9820   -7.5590    0.0000 C   0  0
   12.9820   -8.3840    0.0000 O   0  0
   12.2680   -7.1460    0.0000 C   0  0
    9.4100   -7.1460    0.0000 C   0  0
   10.1240   -7.5590    0.0000 C   0  0
   10.8390   -7.1460    0.0000 C   0  0
   11.5530   -7.5590    0.0000 C   0  0
    8.6960   -7.5590    0.0000 C   0  0
    7.9810   -7.1460    0.0000 C   0  0
    7.2660   -7.5590    0.0000 C   0  0
    6.5520   -7.1460    0.0000 C   0  0
    5.8380   -7.5590    0.0000 C   0  0
    5.1230   -6.3210    0.0000 C   0  0
    4.4090   -5.9090    0.0000 C   0  0
    6.5520   -2.1960    0.0000 C   0  0
    5.8380   -2.6090    0.0000 C   0  0
    5.8380   -3.4340    0.0000 C   0  0
    5.1230   -3.8460    0.0000 C   0  0
    5.1230   -4.6710    0.0000 C   0  0
    4.4090   -5.0840    0.0000 C   0  0
    5.1230   -7.1460    0.0000 C   0  0
   16.5550   -3.8460    0.0000 C   0  0  1  0  0  0
   17.2690   -4.2590    0.0000 C   0  0
   17.9840   -3.8460    0.0000 C   0  0
   17.9840   -3.0210    0.0000 C   0  0
   17.2690   -2.6090    0.0000 C   0  0  2  0  0  0
   16.5550   -3.0210    0.0000 C   0  0
   15.8400   -4.2590    0.0000 O   0  0
   17.2690   -5.0840    0.0000 O   0  0
   17.2690   -1.7840    0.0000 O   0  0
   18.6980   -2.6090    0.0000 O   0  0
   18.6980   -4.2590    0.0000 O   0  0
   15.8400   -2.6090    0.0000 O   0  0
   15.1260   -6.3210    0.0000 C   0  0
   15.1260   -7.1460    0.0000 C   0  0  1  0  0  0
   14.4110   -7.5590    0.0000 C   0  0
   15.8400   -5.9090    0.0000 O   0  0
   15.8400   -5.0840    0.0000 P   0  0
   15.0150   -5.0840    0.0000 O   0  0
   16.6650   -5.0840    0.0000 O   0  0
   15.8400   -7.5590    0.0000 O   0  0
   17.9840   -1.3710    0.0000 P   0  0
   18.3960   -2.0860    0.0000 O   0  0
   17.5710   -0.6570    0.0000 O   0  0
   18.6980   -0.9590    0.0000 O   0  0
   17.2690   -7.5590    0.0000 C   0  0
   16.5550   -7.1460    0.0000 C   0  0
   16.5550   -6.3210    0.0000 O   0  0
   21.5560   -7.5590    0.0000 C   0  0
   20.8420   -7.1460    0.0000 C   0  0
   20.1270   -7.5590    0.0000 C   0  0
   19.4120   -7.1460    0.0000 C   0  0
   18.6980   -7.5590    0.0000 C   0  0
   17.9840   -7.1460    0.0000 C   0  0
   22.2700   -7.1460    0.0000 C   0  0
   22.9850   -7.5590    0.0000 C   0  0
   23.6990   -7.1460    0.0000 C   0  0
   24.4140   -7.5590    0.0000 C   0  0
   25.1280   -7.1460    0.0000 C   0  0
   25.8430   -7.5590    0.0000 C   0  0
   26.5570   -7.1460    0.0000 C   0  0
   27.2720   -7.5590    0.0000 C   0  0
   27.9860   -7.1460    0.0000 C   0  0
   28.7010   -7.5590    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2  3  2  0
  2  4  1  0
  4  8  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 22  2  0
 14 15  1  0
 14 22  1  0
 15 21  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 39  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 36 42  1  6
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 48  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  1  0
 47 55  1  0
 48 49  2  0
 50 51  1  0
 50 56  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(20:2(11Z,14Z)/18:0)

> <Source_Id>
HMDB10002

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:2(11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16660

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   15.8100   -4.7600    0.0000 O   0  0
   15.0960   -5.1730    0.0000 C   0  0
   15.0960   -5.9980    0.0000 O   0  0
   14.3810   -4.7600    0.0000 C   0  0
   11.5230   -4.7600    0.0000 C   0  0
   12.2380   -5.1730    0.0000 C   0  0
   12.9520   -4.7600    0.0000 C   0  0
   13.6670   -5.1730    0.0000 C   0  0
   10.8090   -5.1730    0.0000 C   0  0
   10.0940   -4.7600    0.0000 C   0  0
    9.3800   -5.1730    0.0000 C   0  0
    8.6660   -4.7600    0.0000 C   0  0
    7.9510   -5.1730    0.0000 C   0  0
    7.2370   -3.9350    0.0000 C   0  0
    6.5220   -3.5230    0.0000 C   0  0
    8.6660    0.1900    0.0000 C   0  0
    7.9510   -0.2230    0.0000 C   0  0
    7.9510   -1.0480    0.0000 C   0  0
    7.2370   -1.4600    0.0000 C   0  0
    7.2370   -2.2850    0.0000 C   0  0
    6.5220   -2.6980    0.0000 C   0  0
    7.2370   -4.7600    0.0000 C   0  0
   18.6680   -1.4600    0.0000 C   0  0  1  0  0  0
   19.3830   -1.8730    0.0000 C   0  0
   20.0970   -1.4600    0.0000 C   0  0
   20.0970   -0.6350    0.0000 C   0  0
   19.3830   -0.2230    0.0000 C   0  0  2  0  0  0
   18.6680   -0.6350    0.0000 C   0  0
   17.9540   -1.8730    0.0000 O   0  0
   19.3830   -2.6980    0.0000 O   0  0
   19.3830    0.6020    0.0000 O   0  0
   20.8120   -0.2230    0.0000 O   0  0
   20.8120   -1.8730    0.0000 O   0  0
   17.9540   -0.2230    0.0000 O   0  0
   17.2390   -3.9350    0.0000 C   0  0
   17.2390   -4.7600    0.0000 C   0  0  1  0  0  0
   16.5250   -5.1730    0.0000 C   0  0
   17.9540   -3.5230    0.0000 O   0  0
   17.9540   -2.6980    0.0000 P   0  0
   17.1290   -2.6980    0.0000 O   0  0
   18.7790   -2.6980    0.0000 O   0  0
   17.9540   -5.1730    0.0000 O   0  0
   20.0970    1.0150    0.0000 P   0  0
   20.5100    0.3000    0.0000 O   0  0
   19.6840    1.7290    0.0000 O   0  0
   20.8120    1.4270    0.0000 O   0  0
   19.3830   -5.1730    0.0000 C   0  0
   18.6680   -4.7600    0.0000 C   0  0
   18.6680   -3.9350    0.0000 O   0  0
   23.6690   -5.1730    0.0000 C   0  0
   22.9550   -4.7600    0.0000 C   0  0
   22.2400   -5.1730    0.0000 C   0  0
   21.5260   -4.7600    0.0000 C   0  0
   20.8120   -5.1730    0.0000 C   0  0
   20.0970   -4.7600    0.0000 C   0  0
   24.3840   -4.7600    0.0000 C   0  0
   25.0980   -5.1730    0.0000 C   0  0
   25.8130   -4.7600    0.0000 C   0  0
   26.5270   -5.1730    0.0000 C   0  0
   27.2420   -4.7600    0.0000 C   0  0
   27.9560   -5.1730    0.0000 C   0  0
   28.6710   -4.7600    0.0000 C   0  0
   29.3850   -5.1730    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2  3  2  0
  2  4  1  0
  4  8  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 22  2  0
 14 15  1  0
 14 22  1  0
 15 21  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 39  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  6
 36 42  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 48  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  1  0
 47 55  1  0
 48 49  2  0
 50 51  1  0
 50 56  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(20:2(11Z,14Z)/16:0)

> <Source_Id>
HMDB10003

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:2(11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16661

> <Molecular_Formula>
C45H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.9590   -4.2240    0.0000 O   0  0
   15.9590   -0.9240    0.0000 C   0  0  1  0  0  0
   16.6730   -1.3370    0.0000 C   0  0
   17.3880   -0.9240    0.0000 C   0  0
   17.3880   -0.1000    0.0000 C   0  0
   16.6730    0.3130    0.0000 C   0  0  2  0  0  0
   15.9590   -0.1000    0.0000 C   0  0
   15.2440   -1.3370    0.0000 O   0  0
   16.6730   -2.1620    0.0000 O   0  0
   16.6730    1.1380    0.0000 O   0  0
   18.1020    0.3130    0.0000 O   0  0
   18.1020   -1.3370    0.0000 O   0  0
   15.2440    0.3130    0.0000 O   0  0
   14.5300   -3.4000    0.0000 C   0  0
   14.5300   -4.2240    0.0000 C   0  0  1  0  0  0
   15.2440   -4.6370    0.0000 C   0  0
   15.2440   -2.9870    0.0000 O   0  0
   15.2440   -2.1620    0.0000 P   0  0
   14.4190   -2.1620    0.0000 O   0  0
   16.0690   -2.1620    0.0000 O   0  0
   13.8150   -4.6370    0.0000 O   0  0
   17.3880    1.5500    0.0000 P   0  0
   17.8000    0.8360    0.0000 O   0  0
   16.9750    2.2650    0.0000 O   0  0
   18.1020    1.9630    0.0000 O   0  0
   21.6740   -1.7500    0.0000 C   0  0
   22.3890   -2.1620    0.0000 C   0  0
   23.1030   -1.7500    0.0000 C   0  0
   23.8180   -2.1620    0.0000 C   0  0
   24.5320   -1.7500    0.0000 C   0  0
   25.2470   -2.1620    0.0000 C   0  0
   25.2470   -2.9870    0.0000 C   0  0
   24.5320   -3.4000    0.0000 C   0  0
   24.5320   -4.2240    0.0000 C   0  0
   23.8180   -4.6370    0.0000 C   0  0
   23.1030   -4.2240    0.0000 C   0  0
   22.3890   -4.6370    0.0000 C   0  0
   21.6740   -4.2240    0.0000 C   0  0
   20.9600   -4.6370    0.0000 C   0  0
   20.2460   -4.2240    0.0000 C   0  0
   19.5310   -4.6370    0.0000 C   0  0
   18.8160   -4.2240    0.0000 C   0  0
   18.1020   -4.6370    0.0000 C   0  0
   17.3880   -4.2240    0.0000 C   0  0
   16.6730   -4.6370    0.0000 C   0  0
   16.6730   -5.4620    0.0000 O   0  0
    9.5280   -7.1120    0.0000 C   0  0
    8.8140   -6.7000    0.0000 C   0  0
    8.0990   -7.1120    0.0000 C   0  0
    7.3850   -6.7000    0.0000 C   0  0
    6.6700   -7.1120    0.0000 C   0  0
    5.9560   -6.7000    0.0000 C   0  0
    5.9560   -5.8740    0.0000 C   0  0
    6.6700   -5.4620    0.0000 C   0  0
    6.6700   -4.6370    0.0000 C   0  0
    7.3850   -4.2240    0.0000 C   0  0
    8.0990   -4.6370    0.0000 C   0  0
    8.8140   -4.2240    0.0000 C   0  0
    9.5280   -4.6370    0.0000 C   0  0
   10.2430   -4.2240    0.0000 C   0  0
   10.9570   -4.6370    0.0000 C   0  0
   11.6720   -4.2240    0.0000 C   0  0
   12.3860   -4.6370    0.0000 C   0  0
   13.1010   -4.2240    0.0000 C   0  0
   13.1010   -3.4000    0.0000 O   0  0
  1 16  1  0
  1 45  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10004

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16662

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.1910   -5.1310    0.0000 O   0  0
   13.4770   -5.5440    0.0000 C   0  0
   13.4770   -6.3690    0.0000 O   0  0
   12.0480   -5.5440    0.0000 C   0  0
   11.3330   -5.1310    0.0000 C   0  0
   10.6190   -5.5440    0.0000 C   0  0
    9.9040   -4.3060    0.0000 C   0  0
    9.1900   -3.8940    0.0000 C   0  0
    9.9040   -2.6560    0.0000 C   0  0
    9.9040   -1.8310    0.0000 C   0  0
   12.7620    0.6440    0.0000 C   0  0
   12.7620   -0.1810    0.0000 C   0  0
   12.0480   -0.5940    0.0000 C   0  0
   12.0480   -1.4190    0.0000 C   0  0
   11.3330   -1.8310    0.0000 C   0  0
   10.6190   -1.4190    0.0000 C   0  0
    9.1900   -3.0690    0.0000 C   0  0
    9.9040   -5.1310    0.0000 C   0  0
   14.1910    2.2940    0.0000 C   0  0
   13.4770    1.8810    0.0000 C   0  0
   13.4770    1.0560    0.0000 C   0  0
   12.7620   -5.1310    0.0000 C   0  0
   17.0490   -1.8310    0.0000 C   0  0  1  0  0  0
   17.7630   -2.2440    0.0000 C   0  0
   18.4780   -1.8310    0.0000 C   0  0
   18.4780   -1.0060    0.0000 C   0  0
   17.7630   -0.5940    0.0000 C   0  0  2  0  0  0
   17.0490   -1.0060    0.0000 C   0  0
   16.3340   -2.2440    0.0000 O   0  0
   17.7630   -3.0690    0.0000 O   0  0
   17.7630    0.2310    0.0000 O   0  0
   19.1920   -0.5940    0.0000 O   0  0
   19.1920   -2.2440    0.0000 O   0  0
   16.3340   -0.5940    0.0000 O   0  0
   15.6200   -4.3060    0.0000 C   0  0
   15.6200   -5.1310    0.0000 C   0  0  1  0  0  0
   14.9060   -5.5440    0.0000 C   0  0
   16.3340   -3.8940    0.0000 O   0  0
   16.3340   -3.0690    0.0000 P   0  0
   15.5100   -3.0690    0.0000 O   0  0
   17.1600   -3.0690    0.0000 O   0  0
   16.3340   -5.5440    0.0000 O   0  0
   18.4780    0.6440    0.0000 P   0  0
   18.8900   -0.0710    0.0000 O   0  0
   18.0650    1.3580    0.0000 O   0  0
   19.1920    1.0560    0.0000 O   0  0
   17.0490   -5.1310    0.0000 C   0  0
   17.0490   -4.3060    0.0000 O   0  0
   20.6210   -5.5440    0.0000 C   0  0
   19.9070   -5.1310    0.0000 C   0  0
   19.1920   -5.5440    0.0000 C   0  0
   18.4780   -5.1310    0.0000 C   0  0
   17.7630   -5.5440    0.0000 C   0  0
   21.3360   -5.1310    0.0000 C   0  0
   22.0500   -5.5440    0.0000 C   0  0
   22.7650   -5.1310    0.0000 C   0  0
   23.4790   -5.5440    0.0000 C   0  0
   24.1940   -5.1310    0.0000 C   0  0
   24.9080   -5.5440    0.0000 C   0  0
   25.6230   -5.1310    0.0000 C   0  0
   26.3370   -5.5440    0.0000 C   0  0
   27.0520   -5.1310    0.0000 C   0  0
   27.7660   -5.5440    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2  3  2  0
  2 22  1  0
  4  5  1  0
  4 22  1  0
  5  6  1  0
  6 18  2  0
  7  8  1  0
  7 18  1  0
  8 17  2  0
  9 10  1  0
  9 17  1  0
 10 16  2  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 19 20  1  0
 20 21  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 39  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 36 42  1  6
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 47  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  2  0
 47 53  1  0
 49 50  1  0
 49 54  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(20:3(5Z,8Z,11Z)/16:0)

> <Source_Id>
HMDB10005

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(5Z,8Z,11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16663

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 70 70  0  0  1  0            999 V2000
   22.0240   -1.3230    0.0000 O   0  0
   22.7190   -1.7670    0.0000 C   0  0
   22.6830   -2.5910    0.0000 C   0  0  2  0  0  0
   21.9510   -2.9720    0.0000 C   0  0
   21.2550   -2.5280    0.0000 O   0  0
   23.3780   -3.0350    0.0000 O   0  0
   22.0600   -0.4990    0.0000 C   0  0
   22.7920   -0.1190    0.0000 O   0  0
   24.1100   -2.6550    0.0000 C   0  0
   24.1470   -1.8310    0.0000 O   0  0
   16.2400   -2.7180    0.0000 C   0  0  1  0  0  0
   16.2770   -1.8940    0.0000 C   0  0
   15.5820   -1.4500    0.0000 C   0  0
   14.8500   -1.8310    0.0000 C   0  0
   14.8130   -2.6550    0.0000 C   0  0  2  0  0  0
   15.5080   -3.0980    0.0000 C   0  0
   16.9360   -3.1620    0.0000 O   0  0
   17.0090   -1.5140    0.0000 O   0  0
   14.0810   -3.0350    0.0000 O   0  0
   14.1540   -1.3870    0.0000 O   0  0
   15.6180   -0.6260    0.0000 O   0  0
   15.4720   -3.9230    0.0000 O   0  0
   19.0960   -2.8450    0.0000 C   0  0
   19.8280   -2.4650    0.0000 C   0  0  1  0  0  0
   20.5230   -2.9080    0.0000 C   0  0
   18.4000   -2.4010    0.0000 O   0  0
   17.6680   -2.7820    0.0000 P   0  0
   17.2880   -2.0500    0.0000 O   0  0
   18.0480   -3.5140    0.0000 O   0  0
   19.8640   -1.6400    0.0000 O   0  0
   13.3850   -2.5910    0.0000 P   0  0
   13.8290   -1.8960    0.0000 O   0  0
   12.9420   -3.2870    0.0000 O   0  0
   12.6900   -2.1480    0.0000 O   0  0
   28.3930   -2.8450    0.0000 C   0  0
   27.6610   -3.2250    0.0000 C   0  0
   26.9650   -2.7820    0.0000 C   0  0
   26.2330   -3.1620    0.0000 C   0  0
   25.5380   -2.7180    0.0000 C   0  0
   24.8060   -3.0980    0.0000 C   0  0
   32.6750   -3.0350    0.0000 C   0  0
   31.9430   -3.4160    0.0000 C   0  0
   31.2480   -2.9720    0.0000 C   0  0
   30.5160   -3.3520    0.0000 C   0  0
   29.8200   -2.9080    0.0000 C   0  0
   29.0880   -3.2890    0.0000 C   0  0
   33.3710   -3.4790    0.0000 C   0  0
   34.1030   -3.0980    0.0000 C   0  0
   34.7980   -3.5420    0.0000 C   0  0
   35.5300   -3.1620    0.0000 C   0  0
   36.2260   -3.6060    0.0000 C   0  0
   19.3150    2.1000    0.0000 C   0  0
   18.6200    2.5440    0.0000 C   0  0
   19.3880    3.7480    0.0000 C   0  0
   19.4250    4.5730    0.0000 C   0  0
   22.1700    1.9730    0.0000 C   0  0
   21.4750    2.4170    0.0000 C   0  0
   21.5110    3.2410    0.0000 C   0  0
   20.8160    3.6850    0.0000 C   0  0
   20.8520    4.5090    0.0000 C   0  0
   20.1570    4.9530    0.0000 C   0  0
   18.6560    3.3680    0.0000 C   0  0
   20.7430    2.0370    0.0000 C   0  0
   20.0470    2.4810    0.0000 C   0  0
   22.1340    1.1490    0.0000 C   0  0
   22.8290    0.7050    0.0000 C   0  0
   23.5610    1.0860    0.0000 C   0  0
   21.3650   -0.0550    0.0000 C   0  0
   21.4020    0.7690    0.0000 C   0  0
   20.7060    1.2130    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  5 25  1  0
  6  9  1  0
  7  8  2  0
  7 68  1  0
  9 10  2  0
  9 40  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 27  1  0
 19 31  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 24 30  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 46  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 47  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 53  1  0
 52 64  1  0
 53 62  2  0
 54 55  1  0
 54 62  1  0
 55 61  2  0
 56 57  1  0
 56 65  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 63 64  2  0
 63 70  1  0
 65 66  1  0
 66 67  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
PIP(20:3(5Z,8Z,11Z)/18:0)

> <Source_Id>
HMDB10006

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(5Z,8Z,11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16664

> <Molecular_Formula>
C50H92O18P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.575894

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.2620   -4.6680    0.0000 O   0  0
   16.2620   -1.3680    0.0000 C   0  0  1  0  0  0
   16.9760   -1.7810    0.0000 C   0  0
   17.6910   -1.3680    0.0000 C   0  0
   17.6910   -0.5430    0.0000 C   0  0
   16.9760   -0.1310    0.0000 C   0  0  2  0  0  0
   16.2620   -0.5430    0.0000 C   0  0
   15.5470   -1.7810    0.0000 O   0  0
   16.9760   -2.6060    0.0000 O   0  0
   16.9760    0.6940    0.0000 O   0  0
   18.4050   -0.1310    0.0000 O   0  0
   18.4050   -1.7810    0.0000 O   0  0
   15.5470   -0.1310    0.0000 O   0  0
   14.8330   -3.8430    0.0000 C   0  0
   14.8330   -4.6680    0.0000 C   0  0  1  0  0  0
   15.5470   -5.0810    0.0000 C   0  0
   15.5470   -3.4310    0.0000 O   0  0
   15.5470   -2.6060    0.0000 P   0  0
   14.7220   -2.6060    0.0000 O   0  0
   16.3720   -2.6060    0.0000 O   0  0
   14.1180   -5.0810    0.0000 O   0  0
   17.6910    1.1070    0.0000 P   0  0
   18.1030    0.3920    0.0000 O   0  0
   17.2780    1.8210    0.0000 O   0  0
   18.4050    1.5190    0.0000 O   0  0
   26.9790   -0.9560    0.0000 C   0  0
   26.2640   -1.3680    0.0000 C   0  0
   25.5500   -0.9560    0.0000 C   0  0
   24.8350   -1.3680    0.0000 C   0  0
   24.1210   -0.9560    0.0000 C   0  0
   23.4060   -1.3680    0.0000 C   0  0
   22.6920   -0.9560    0.0000 C   0  0
   21.9780   -1.3680    0.0000 C   0  0
   21.2630   -0.9560    0.0000 C   0  0
   20.5490   -1.3680    0.0000 C   0  0
   20.5490   -2.1930    0.0000 C   0  0
   21.2630   -2.6060    0.0000 C   0  0
   21.2630   -3.4310    0.0000 C   0  0
   20.5490   -3.8430    0.0000 C   0  0
   20.5490   -4.6680    0.0000 C   0  0
   19.8340   -5.0810    0.0000 C   0  0
   19.1200   -4.6680    0.0000 C   0  0
   18.4050   -5.0810    0.0000 C   0  0
   17.6910   -4.6680    0.0000 C   0  0
   16.9760   -5.0810    0.0000 C   0  0
   16.9760   -5.9060    0.0000 O   0  0
    7.6880   -8.7930    0.0000 C   0  0
    6.9740   -8.3810    0.0000 C   0  0
    6.9740   -7.5560    0.0000 C   0  0
    6.2590   -7.1430    0.0000 C   0  0
    6.2590   -6.3180    0.0000 C   0  0
    5.5450   -5.9060    0.0000 C   0  0
    5.5450   -5.0810    0.0000 C   0  0
    6.2590   -4.6680    0.0000 C   0  0
    6.9740   -5.0810    0.0000 C   0  0
    7.6880   -4.6680    0.0000 C   0  0
    8.4030   -5.0810    0.0000 C   0  0
    9.1170   -4.6680    0.0000 C   0  0
    9.8320   -5.0810    0.0000 C   0  0
   10.5460   -4.6680    0.0000 C   0  0
   11.2600   -5.0810    0.0000 C   0  0
   11.9750   -4.6680    0.0000 C   0  0
   12.6890   -5.0810    0.0000 C   0  0
   13.4040   -4.6680    0.0000 C   0  0
   13.4040   -3.8430    0.0000 O   0  0
  1 16  1  0
  1 45  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Source_Id>
HMDB10007

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16665

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.0240   -4.5180    0.0000 O   0  0
   16.0240   -1.2180    0.0000 C   0  0  1  0  0  0
   16.7380   -1.6310    0.0000 C   0  0
   17.4520   -1.2180    0.0000 C   0  0
   17.4520   -0.3930    0.0000 C   0  0
   16.7380    0.0190    0.0000 C   0  0  2  0  0  0
   16.0240   -0.3930    0.0000 C   0  0
   15.3090   -1.6310    0.0000 O   0  0
   16.7380   -2.4560    0.0000 O   0  0
   16.7380    0.8440    0.0000 O   0  0
   18.1670    0.0190    0.0000 O   0  0
   18.1670   -1.6310    0.0000 O   0  0
   15.3090    0.0190    0.0000 O   0  0
   14.5950   -3.6930    0.0000 C   0  0
   14.5950   -4.5180    0.0000 C   0  0  1  0  0  0
   15.3090   -4.9310    0.0000 C   0  0
   15.3090   -3.2810    0.0000 O   0  0
   15.3090   -2.4560    0.0000 P   0  0
   14.4840   -2.4560    0.0000 O   0  0
   16.1340   -2.4560    0.0000 O   0  0
   13.8800   -4.9310    0.0000 O   0  0
   17.4520    1.2570    0.0000 P   0  0
   17.8650    0.5420    0.0000 O   0  0
   17.0400    1.9710    0.0000 O   0  0
   18.1670    1.6690    0.0000 O   0  0
    9.5930   -9.8810    0.0000 C   0  0
    8.8790   -9.4680    0.0000 C   0  0
    8.8790   -8.6430    0.0000 C   0  0
    8.1640   -8.2310    0.0000 C   0  0
    8.1640   -7.4060    0.0000 C   0  0
    7.4500   -6.9930    0.0000 C   0  0
    7.4500   -6.1680    0.0000 C   0  0
    6.7360   -5.7560    0.0000 C   0  0
    6.7360   -4.9310    0.0000 C   0  0
    7.4500   -4.5180    0.0000 C   0  0
    8.1640   -4.9310    0.0000 C   0  0
    8.8790   -4.5180    0.0000 C   0  0
    9.5930   -4.9310    0.0000 C   0  0
   10.3080   -4.5180    0.0000 C   0  0
   11.0220   -4.9310    0.0000 C   0  0
   11.7370   -4.5180    0.0000 C   0  0
   12.4510   -4.9310    0.0000 C   0  0
   13.1660   -4.5180    0.0000 C   0  0
   13.1660   -3.6930    0.0000 O   0  0
   26.7410   -0.8060    0.0000 C   0  0
   26.0260   -1.2180    0.0000 C   0  0
   25.3120   -0.8060    0.0000 C   0  0
   24.5970   -1.2180    0.0000 C   0  0
   23.8830   -0.8060    0.0000 C   0  0
   23.1680   -1.2180    0.0000 C   0  0
   22.4540   -0.8060    0.0000 C   0  0
   21.7390   -1.2180    0.0000 C   0  0
   21.0250   -0.8060    0.0000 C   0  0
   20.3100   -1.2180    0.0000 C   0  0
   20.3100   -2.0430    0.0000 C   0  0
   21.0250   -2.4560    0.0000 C   0  0
   21.0250   -3.2810    0.0000 C   0  0
   20.3100   -3.6930    0.0000 C   0  0
   20.3100   -4.5180    0.0000 C   0  0
   19.5960   -4.9310    0.0000 C   0  0
   18.8820   -4.5180    0.0000 C   0  0
   18.1670   -4.9310    0.0000 C   0  0
   17.4520   -4.5180    0.0000 C   0  0
   16.7380   -4.9310    0.0000 C   0  0
   16.7380   -5.7560    0.0000 O   0  0
  1 16  1  0
  1 64  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 43  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Source_Id>
HMDB10008

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16666

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   18.5160  -10.3140    0.0000 C   0  0  1  0  0  0
   17.8010   -9.9020    0.0000 C   0  0
   17.0860  -10.3140    0.0000 C   0  0
   17.0860  -11.1390    0.0000 C   0  0
   17.8010  -11.5520    0.0000 C   0  0  2  0  0  0
   18.5160  -11.1390    0.0000 C   0  0
   19.2300   -9.9020    0.0000 O   0  0
   17.8010   -9.0760    0.0000 O   0  0
   17.8010  -12.3760    0.0000 O   0  0
   16.3720  -11.5520    0.0000 O   0  0
   16.3720   -9.9020    0.0000 O   0  0
   19.2300  -11.5520    0.0000 O   0  0
   19.9440   -7.8390    0.0000 C   0  0
   19.9440   -7.0140    0.0000 C   0  0  1  0  0  0
   19.2300   -6.6020    0.0000 C   0  0
   19.2300   -8.2520    0.0000 O   0  0
   18.5160   -7.0140    0.0000 O   0  0
   19.2300   -9.0760    0.0000 P   0  0
   18.4050   -9.0760    0.0000 O   0  0
   20.0550   -9.0760    0.0000 O   0  0
   20.6590   -6.6020    0.0000 O   0  0
   17.0860  -12.7890    0.0000 P   0  0
   16.6740  -12.0740    0.0000 O   0  0
   17.4990  -13.5040    0.0000 O   0  0
   16.3720  -13.2020    0.0000 O   0  0
    7.7980  -10.7260    0.0000 C   0  0
    8.5130  -10.3140    0.0000 C   0  0
    9.2270  -10.7260    0.0000 C   0  0
    9.9420  -10.3140    0.0000 C   0  0
   10.6560  -10.7260    0.0000 C   0  0
   11.3710  -10.3140    0.0000 C   0  0
   12.0850  -10.7260    0.0000 C   0  0
   12.8000  -10.3140    0.0000 C   0  0
   13.5140  -10.7260    0.0000 C   0  0
   14.2290  -10.3140    0.0000 C   0  0
   14.2290   -9.4890    0.0000 C   0  0
   13.5140   -9.0760    0.0000 C   0  0
   13.5140   -8.2520    0.0000 C   0  0
   14.2290   -7.8390    0.0000 C   0  0
   14.2290   -7.0140    0.0000 C   0  0
   14.9430   -6.6020    0.0000 C   0  0
   15.6580   -7.0140    0.0000 C   0  0
   16.3720   -6.6020    0.0000 C   0  0
   17.0860   -7.0140    0.0000 C   0  0
   17.8010   -6.6020    0.0000 C   0  0
   17.8010   -5.7760    0.0000 O   0  0
   24.9460   -4.1260    0.0000 C   0  0
   25.6600   -4.5390    0.0000 C   0  0
   26.3750   -4.1260    0.0000 C   0  0
   27.0890   -4.5390    0.0000 C   0  0
   27.8040   -4.1260    0.0000 C   0  0
   28.5180   -4.5390    0.0000 C   0  0
   28.5180   -5.3640    0.0000 C   0  0
   27.8040   -5.7760    0.0000 C   0  0
   27.8040   -6.6020    0.0000 C   0  0
   27.0890   -7.0140    0.0000 C   0  0
   26.3750   -6.6020    0.0000 C   0  0
   25.6600   -7.0140    0.0000 C   0  0
   24.9460   -6.6020    0.0000 C   0  0
   24.2310   -7.0140    0.0000 C   0  0
   23.5170   -6.6020    0.0000 C   0  0
   22.8020   -7.0140    0.0000 C   0  0
   22.0880   -6.6020    0.0000 C   0  0
   21.3730   -7.0140    0.0000 C   0  0
   21.3730   -7.8390    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10009

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16667

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   14.6590   -3.6860    0.0000 O   0  0
   13.9440   -4.0980    0.0000 C   0  0
   13.9440   -4.9230    0.0000 O   0  0
   13.2300   -3.6860    0.0000 C   0  0
   11.0860   -4.0980    0.0000 C   0  0
   11.8010   -3.6860    0.0000 C   0  0
   12.5150   -4.0980    0.0000 C   0  0
   10.3720   -3.6860    0.0000 C   0  0
    9.6570   -4.0980    0.0000 C   0  0
    8.9430   -3.6860    0.0000 C   0  0
    8.2280   -4.9230    0.0000 C   0  0
    7.5140   -5.3360    0.0000 C   0  0
    8.2280   -6.5730    0.0000 C   0  0
    8.9430   -6.1610    0.0000 C   0  0
   11.0860   -9.8730    0.0000 C   0  0
   11.0860   -9.0480    0.0000 C   0  0
   10.3720   -8.6360    0.0000 C   0  0
   10.3720   -7.8110    0.0000 C   0  0
    9.6570   -7.3980    0.0000 C   0  0
    9.6570   -6.5730    0.0000 C   0  0
    7.5140   -6.1610    0.0000 C   0  0
    8.2280   -4.0980    0.0000 C   0  0
   17.5170   -0.3860    0.0000 C   0  0  1  0  0  0
   18.2310   -0.7980    0.0000 C   0  0
   18.9460   -0.3860    0.0000 C   0  0
   18.9460    0.4390    0.0000 C   0  0
   18.2310    0.8520    0.0000 C   0  0  2  0  0  0
   17.5170    0.4390    0.0000 C   0  0
   16.8020   -0.7980    0.0000 O   0  0
   18.2310   -1.6230    0.0000 O   0  0
   18.2310    1.6770    0.0000 O   0  0
   19.6600    0.8520    0.0000 O   0  0
   19.6600   -0.7980    0.0000 O   0  0
   16.8020    0.8520    0.0000 O   0  0
   16.0880   -2.8610    0.0000 C   0  0
   16.0880   -3.6860    0.0000 C   0  0  1  0  0  0
   15.3730   -4.0980    0.0000 C   0  0
   16.8020   -2.4480    0.0000 O   0  0
   16.8020   -1.6230    0.0000 P   0  0
   15.9770   -1.6230    0.0000 O   0  0
   17.6270   -1.6230    0.0000 O   0  0
   16.8020   -4.0980    0.0000 O   0  0
   18.9460    2.0890    0.0000 P   0  0
   19.3580    1.3750    0.0000 O   0  0
   18.5330    2.8040    0.0000 O   0  0
   19.6600    2.5020    0.0000 O   0  0
   17.5170   -3.6860    0.0000 C   0  0
   17.5170   -2.8610    0.0000 O   0  0
   21.0890   -4.0980    0.0000 C   0  0
   20.3740   -3.6860    0.0000 C   0  0
   19.6600   -4.0980    0.0000 C   0  0
   18.9460   -3.6860    0.0000 C   0  0
   18.2310   -4.0980    0.0000 C   0  0
   21.8030   -3.6860    0.0000 C   0  0
   22.5180   -4.0980    0.0000 C   0  0
   23.2320   -3.6860    0.0000 C   0  0
   23.9470   -4.0980    0.0000 C   0  0
   24.6610   -3.6860    0.0000 C   0  0
   25.3760   -4.0980    0.0000 C   0  0
   26.0900   -3.6860    0.0000 C   0  0
   26.8050   -4.0980    0.0000 C   0  0
   27.5190   -3.6860    0.0000 C   0  0
   28.2340   -4.0980    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2  3  2  0
  2  4  1  0
  4  7  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 22  2  0
 11 12  1  0
 11 22  1  0
 12 21  2  0
 13 14  1  0
 13 21  1  0
 14 20  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 23 24  1  0
 23 28  1  0
 23 29  1  6
 24 25  1  0
 24 30  1  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 27 31  1  6
 28 34  1  0
 29 39  1  0
 31 43  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  6
 36 42  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 47  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 47 48  2  0
 47 53  1  0
 49 50  1  0
 49 54  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(20:3(8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB10010

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16668

> <Molecular_Formula>
C45H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.507814

$$$$

  SciTegic01210910592D

 70 70  0  0  1  0            999 V2000
   40.7930  -10.5260    0.0000 O   0  0
   40.0790  -10.1140    0.0000 C   0  0
   39.3640  -10.5260    0.0000 C   0  0  2  0  0  0
   39.3640  -11.3510    0.0000 C   0  0
   38.6500  -11.7640    0.0000 O   0  0
   38.6500  -10.1140    0.0000 O   0  0
   41.5080  -10.1140    0.0000 C   0  0
   41.5080   -9.2890    0.0000 O   0  0
   37.9350  -10.5260    0.0000 C   0  0
   37.9350  -11.3510    0.0000 O   0  0
   36.5060  -16.3010    0.0000 C   0  0  1  0  0  0
   35.7920  -15.8890    0.0000 C   0  0
   35.0780  -16.3010    0.0000 C   0  0
   35.0780  -17.1260    0.0000 C   0  0
   35.7920  -17.5390    0.0000 C   0  0  2  0  0  0
   36.5060  -17.1260    0.0000 C   0  0
   37.2210  -15.8890    0.0000 O   0  0
   35.7920  -15.0640    0.0000 O   0  0
   35.7920  -18.3640    0.0000 O   0  0
   34.3630  -17.5390    0.0000 O   0  0
   34.3630  -15.8890    0.0000 O   0  0
   37.2210  -17.5390    0.0000 O   0  0
   37.9350  -13.8260    0.0000 C   0  0
   37.9350  -13.0010    0.0000 C   0  0  1  0  0  0
   38.6500  -12.5890    0.0000 C   0  0
   37.2210  -14.2390    0.0000 O   0  0
   37.2210  -15.0640    0.0000 P   0  0
   36.3960  -15.0640    0.0000 O   0  0
   38.0460  -15.0640    0.0000 O   0  0
   37.2210  -12.5890    0.0000 O   0  0
   35.0780  -18.7760    0.0000 P   0  0
   34.6650  -18.0620    0.0000 O   0  0
   35.4900  -19.4900    0.0000 O   0  0
   34.3630  -19.1890    0.0000 O   0  0
   33.6490  -10.5260    0.0000 C   0  0
   34.3630  -10.1140    0.0000 C   0  0
   35.0780  -10.5260    0.0000 C   0  0
   35.7920  -10.1140    0.0000 C   0  0
   36.5060  -10.5260    0.0000 C   0  0
   37.2210  -10.1140    0.0000 C   0  0
   47.2240   -9.2890    0.0000 C   0  0
   47.9380   -8.8760    0.0000 C   0  0
   47.2240   -7.6390    0.0000 C   0  0
   46.5090   -8.0510    0.0000 C   0  0
   44.3660   -4.3390    0.0000 C   0  0
   44.3660   -5.1640    0.0000 C   0  0
   45.0800   -5.5760    0.0000 C   0  0
   45.0800   -6.4010    0.0000 C   0  0
   45.7950   -6.8140    0.0000 C   0  0
   45.7950   -7.6390    0.0000 C   0  0
   47.9380   -8.0510    0.0000 C   0  0
   45.7950  -10.1140    0.0000 C   0  0
   46.5090  -10.5260    0.0000 C   0  0
   47.2240  -10.1140    0.0000 C   0  0
   42.9370  -10.1140    0.0000 C   0  0
   42.2220  -10.5260    0.0000 C   0  0
   43.6510  -10.5260    0.0000 C   0  0
   44.3660  -10.1140    0.0000 C   0  0
   45.0800  -10.5260    0.0000 C   0  0
   29.3620  -10.5260    0.0000 C   0  0
   30.0760  -10.1140    0.0000 C   0  0
   30.7910  -10.5260    0.0000 C   0  0
   31.5050  -10.1140    0.0000 C   0  0
   32.2200  -10.5260    0.0000 C   0  0
   32.9340  -10.1140    0.0000 C   0  0
   28.6470  -10.1140    0.0000 C   0  0
   27.9330  -10.5260    0.0000 C   0  0
   27.2180  -10.1140    0.0000 C   0  0
   26.5040  -10.5260    0.0000 C   0  0
   25.7890  -10.1140    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 25  1  0
  6  9  1  0
  7  8  2  0
  7 56  1  0
  9 10  2  0
  9 40  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 27  1  0
 19 31  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 24 30  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 35 65  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 54  1  0
 42 51  2  0
 43 44  1  0
 43 51  1  0
 44 50  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 52 53  1  0
 52 59  1  0
 53 54  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 60 61  1  0
 60 66  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Synonyms>
PIP(20:3(8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB10011

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16669

> <Molecular_Formula>
C50H92O18P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.575894

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.2080   -3.6180    0.0000 O   0  0
   16.2080   -0.3180    0.0000 C   0  0  1  0  0  0
   16.9220   -0.7310    0.0000 C   0  0
   17.6360   -0.3180    0.0000 C   0  0
   17.6360    0.5070    0.0000 C   0  0
   16.9220    0.9190    0.0000 C   0  0  2  0  0  0
   16.2080    0.5070    0.0000 C   0  0
   15.4930   -0.7310    0.0000 O   0  0
   16.9220   -1.5560    0.0000 O   0  0
   16.9220    1.7440    0.0000 O   0  0
   18.3510    0.9190    0.0000 O   0  0
   18.3510   -0.7310    0.0000 O   0  0
   15.4930    0.9190    0.0000 O   0  0
   14.7790   -2.7930    0.0000 C   0  0
   14.7790   -3.6180    0.0000 C   0  0  1  0  0  0
   15.4930   -4.0310    0.0000 C   0  0
   15.4930   -2.3810    0.0000 O   0  0
   15.4930   -1.5560    0.0000 P   0  0
   14.6680   -1.5560    0.0000 O   0  0
   16.3180   -1.5560    0.0000 O   0  0
   14.0640   -4.0310    0.0000 O   0  0
   17.6360    2.1570    0.0000 P   0  0
   18.0490    1.4420    0.0000 O   0  0
   17.2240    2.8710    0.0000 O   0  0
   18.3510    2.5690    0.0000 O   0  0
   25.4960   -4.8560    0.0000 C   0  0
   24.7810   -5.2680    0.0000 C   0  0
   24.7810   -6.0930    0.0000 C   0  0
   24.0670   -6.5060    0.0000 C   0  0
   24.0670   -7.3310    0.0000 C   0  0
   23.3520   -7.7430    0.0000 C   0  0
   22.6380   -7.3310    0.0000 C   0  0
   22.6380   -6.5060    0.0000 C   0  0
   21.9230   -6.0930    0.0000 C   0  0
   21.9230   -5.2680    0.0000 C   0  0
   22.6380   -4.8560    0.0000 C   0  0
   22.6380   -4.0310    0.0000 C   0  0
   21.9230   -3.6180    0.0000 C   0  0
   21.2090   -4.0310    0.0000 C   0  0
   20.4940   -3.6180    0.0000 C   0  0
   19.7800   -4.0310    0.0000 C   0  0
   19.0660   -3.6180    0.0000 C   0  0
   18.3510   -4.0310    0.0000 C   0  0
   17.6360   -3.6180    0.0000 C   0  0
   16.9220   -4.0310    0.0000 C   0  0
   16.9220   -4.8560    0.0000 O   0  0
    7.6340   -7.7430    0.0000 C   0  0
    6.9200   -7.3310    0.0000 C   0  0
    6.9200   -6.5060    0.0000 C   0  0
    6.2050   -6.0930    0.0000 C   0  0
    6.2050   -5.2680    0.0000 C   0  0
    5.4900   -4.8560    0.0000 C   0  0
    5.4900   -4.0310    0.0000 C   0  0
    6.2050   -3.6180    0.0000 C   0  0
    6.9200   -4.0310    0.0000 C   0  0
    7.6340   -3.6180    0.0000 C   0  0
    8.3480   -4.0310    0.0000 C   0  0
    9.0630   -3.6180    0.0000 C   0  0
    9.7770   -4.0310    0.0000 C   0  0
   10.4920   -3.6180    0.0000 C   0  0
   11.2060   -4.0310    0.0000 C   0  0
   11.9210   -3.6180    0.0000 C   0  0
   12.6350   -4.0310    0.0000 C   0  0
   13.3500   -3.6180    0.0000 C   0  0
   13.3500   -2.7930    0.0000 O   0  0
  1 16  1  0
  1 45  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  1
 15 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB10012

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16670

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.9700   -3.4680    0.0000 O   0  0
   15.9700   -0.1680    0.0000 C   0  0  1  0  0  0
   16.6840   -0.5810    0.0000 C   0  0
   17.3980   -0.1680    0.0000 C   0  0
   17.3980    0.6570    0.0000 C   0  0
   16.6840    1.0690    0.0000 C   0  0  2  0  0  0
   15.9700    0.6570    0.0000 C   0  0
   15.2550   -0.5810    0.0000 O   0  0
   16.6840   -1.4060    0.0000 O   0  0
   16.6840    1.8940    0.0000 O   0  0
   18.1130    1.0690    0.0000 O   0  0
   18.1130   -0.5810    0.0000 O   0  0
   15.2550    1.0690    0.0000 O   0  0
   14.5400   -2.6430    0.0000 C   0  0
   14.5400   -3.4680    0.0000 C   0  0  1  0  0  0
   15.2550   -3.8810    0.0000 C   0  0
   15.2550   -2.2310    0.0000 O   0  0
   15.2550   -1.4060    0.0000 P   0  0
   14.4300   -1.4060    0.0000 O   0  0
   16.0800   -1.4060    0.0000 O   0  0
   13.8260   -3.8810    0.0000 O   0  0
   17.3980    2.3070    0.0000 P   0  0
   17.8110    1.5920    0.0000 O   0  0
   16.9860    3.0210    0.0000 O   0  0
   18.1130    2.7190    0.0000 O   0  0
   25.2580   -4.7060    0.0000 C   0  0
   24.5430   -5.1180    0.0000 C   0  0
   24.5430   -5.9430    0.0000 C   0  0
   23.8290   -6.3560    0.0000 C   0  0
   23.8290   -7.1810    0.0000 C   0  0
   23.1140   -7.5930    0.0000 C   0  0
   22.4000   -7.1810    0.0000 C   0  0
   22.4000   -6.3560    0.0000 C   0  0
   21.6850   -5.9430    0.0000 C   0  0
   21.6850   -5.1180    0.0000 C   0  0
   22.4000   -4.7060    0.0000 C   0  0
   22.4000   -3.8810    0.0000 C   0  0
   21.6850   -3.4680    0.0000 C   0  0
   20.9710   -3.8810    0.0000 C   0  0
   20.2560   -3.4680    0.0000 C   0  0
   19.5420   -3.8810    0.0000 C   0  0
   18.8270   -3.4680    0.0000 C   0  0
   18.1130   -3.8810    0.0000 C   0  0
   17.3980   -3.4680    0.0000 C   0  0
   16.6840   -3.8810    0.0000 C   0  0
   16.6840   -4.7060    0.0000 O   0  0
    9.5390   -8.8310    0.0000 C   0  0
    8.8250   -8.4180    0.0000 C   0  0
    8.8250   -7.5930    0.0000 C   0  0
    8.1100   -7.1810    0.0000 C   0  0
    8.1100   -6.3560    0.0000 C   0  0
    7.3960   -5.9430    0.0000 C   0  0
    7.3960   -5.1180    0.0000 C   0  0
    6.6810   -4.7060    0.0000 C   0  0
    6.6810   -3.8810    0.0000 C   0  0
    7.3960   -3.4680    0.0000 C   0  0
    8.1100   -3.8810    0.0000 C   0  0
    8.8250   -3.4680    0.0000 C   0  0
    9.5390   -3.8810    0.0000 C   0  0
   10.2540   -3.4680    0.0000 C   0  0
   10.9680   -3.8810    0.0000 C   0  0
   11.6830   -3.4680    0.0000 C   0  0
   12.3970   -3.8810    0.0000 C   0  0
   13.1120   -3.4680    0.0000 C   0  0
   13.1120   -2.6430    0.0000 O   0  0
  1 16  1  0
  1 45  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  6
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 10  1  6
  7 13  1  0
  8 18  1  0
 10 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 21  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB10013

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16671

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   24.1770   -9.2640    0.0000 C   0  0  1  0  0  0
   23.4630   -8.8520    0.0000 C   0  0
   22.7480   -9.2640    0.0000 C   0  0
   22.7480  -10.0890    0.0000 C   0  0
   23.4630  -10.5020    0.0000 C   0  0  2  0  0  0
   24.1770  -10.0890    0.0000 C   0  0
   24.8920   -8.8520    0.0000 O   0  0
   23.4630   -8.0260    0.0000 O   0  0
   23.4630  -11.3260    0.0000 O   0  0
   22.0340  -10.5020    0.0000 O   0  0
   22.0340   -8.8520    0.0000 O   0  0
   24.8920  -10.5020    0.0000 O   0  0
   25.6060   -6.7890    0.0000 C   0  0
   25.6060   -5.9640    0.0000 C   0  0  1  0  0  0
   24.8920   -5.5520    0.0000 C   0  0
   24.8920   -7.2020    0.0000 O   0  0
   24.1770   -5.9640    0.0000 O   0  0
   24.8920   -8.0260    0.0000 P   0  0
   25.7170   -8.0260    0.0000 O   0  0
   24.0670   -8.0260    0.0000 O   0  0
   26.3200   -5.5520    0.0000 O   0  0
   22.7480  -11.7390    0.0000 P   0  0
   22.3360  -11.0240    0.0000 O   0  0
   23.1610  -12.4540    0.0000 O   0  0
   22.0340  -12.1520    0.0000 O   0  0
   14.8890   -4.7260    0.0000 C   0  0
   15.6040   -4.3140    0.0000 C   0  0
   15.6040   -3.4890    0.0000 C   0  0
   16.3180   -3.0760    0.0000 C   0  0
   16.3180   -2.2520    0.0000 C   0  0
   17.0320   -1.8390    0.0000 C   0  0
   17.7470   -2.2520    0.0000 C   0  0
   17.7470   -3.0760    0.0000 C   0  0
   18.4610   -3.4890    0.0000 C   0  0
   18.4610   -4.3140    0.0000 C   0  0
   17.7470   -4.7260    0.0000 C   0  0
   17.7470   -5.5520    0.0000 C   0  0
   18.4610   -5.9640    0.0000 C   0  0
   19.1760   -5.5520    0.0000 C   0  0
   19.8900   -5.9640    0.0000 C   0  0
   20.6050   -5.5520    0.0000 C   0  0
   21.3190   -5.9640    0.0000 C   0  0
   22.0340   -5.5520    0.0000 C   0  0
   22.7480   -5.9640    0.0000 C   0  0
   23.4630   -5.5520    0.0000 C   0  0
   23.4630   -4.7260    0.0000 O   0  0
   30.6070   -3.0760    0.0000 C   0  0
   31.3220   -3.4890    0.0000 C   0  0
   32.0360   -3.0760    0.0000 C   0  0
   32.7510   -3.4890    0.0000 C   0  0
   33.4650   -3.0760    0.0000 C   0  0
   34.1800   -3.4890    0.0000 C   0  0
   34.1800   -4.3140    0.0000 C   0  0
   33.4650   -4.7260    0.0000 C   0  0
   33.4650   -5.5520    0.0000 C   0  0
   32.7510   -5.9640    0.0000 C   0  0
   32.0360   -5.5520    0.0000 C   0  0
   31.3220   -5.9640    0.0000 C   0  0
   30.6070   -5.5520    0.0000 C   0  0
   29.8930   -5.9640    0.0000 C   0  0
   29.1780   -5.5520    0.0000 C   0  0
   28.4640   -5.9640    0.0000 C   0  0
   27.7500   -5.5520    0.0000 C   0  0
   27.0350   -5.9640    0.0000 C   0  0
   27.0350   -6.7890    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10014

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16672

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   23.0960   -5.3600    0.0000 C   0  0
   38.1000   -5.7730    0.0000 C   0  0
   36.6710   -5.7730    0.0000 O   0  0
   35.9570   -5.3600    0.0000 C   0  0
   35.2420   -5.7730    0.0000 C   0  0  2  0  0  0
   35.2420   -6.5980    0.0000 C   0  0
   34.5280   -7.0100    0.0000 O   0  0
   34.5280   -5.3600    0.0000 O   0  0
   37.3860   -5.3600    0.0000 C   0  0
   37.3860   -4.5350    0.0000 O   0  0
   33.8130   -5.7730    0.0000 C   0  0
   33.8130   -6.5980    0.0000 O   0  0
   33.8130   -9.0730    0.0000 C   0  0  1  0  0  0
   33.0990   -8.6600    0.0000 C   0  0
   32.3840   -9.0730    0.0000 C   0  0
   32.3840   -9.8980    0.0000 C   0  0
   33.0990  -10.3100    0.0000 C   0  0  2  0  0  0
   33.8130   -9.8980    0.0000 C   0  0
   34.5280   -8.6600    0.0000 O   0  0
   33.0990   -7.8350    0.0000 O   0  0
   33.0990  -11.1350    0.0000 O   0  0
   31.6700  -10.3100    0.0000 O   0  0
   31.6700   -8.6600    0.0000 O   0  0
   34.5280  -10.3100    0.0000 O   0  0
   34.5280   -7.8350    0.0000 P   0  0
   35.3530   -7.8350    0.0000 O   0  0
   33.7030   -7.8350    0.0000 O   0  0
   32.3840  -11.5480    0.0000 P   0  0
   31.9720  -10.8330    0.0000 O   0  0
   32.7970  -12.2620    0.0000 O   0  0
   31.6700  -11.9600    0.0000 O   0  0
   38.8140   -5.3600    0.0000 C   0  0
   33.8130   -0.8230    0.0000 C   0  0
   33.8130   -1.6480    0.0000 C   0  0
   34.5280   -2.0600    0.0000 C   0  0
   34.5280   -2.8850    0.0000 C   0  0
   35.2420   -3.2980    0.0000 C   0  0
   36.6710   -3.2980    0.0000 C   0  0
   38.1000   -3.2980    0.0000 C   0  0
   38.8140   -2.8850    0.0000 C   0  0
   39.5290   -4.1230    0.0000 C   0  0
   40.2430   -4.5350    0.0000 C   0  0
   39.5290   -5.7730    0.0000 C   0  0
   40.2430   -5.3600    0.0000 C   0  0
   39.5290   -3.2980    0.0000 C   0  0
   37.3860   -2.8850    0.0000 C   0  0
   36.6710   -4.1230    0.0000 C   0  0
   35.2420   -4.1230    0.0000 C   0  0
   35.9570   -4.5350    0.0000 C   0  0
   24.5250   -5.3600    0.0000 C   0  0
   30.2410   -5.3600    0.0000 C   0  0
   30.9550   -5.7730    0.0000 C   0  0
   31.6700   -5.3600    0.0000 C   0  0
   32.3840   -5.7730    0.0000 C   0  0
   33.0990   -5.3600    0.0000 C   0  0
   29.5260   -5.7730    0.0000 C   0  0
   28.8120   -5.3600    0.0000 C   0  0
   28.0970   -5.7730    0.0000 C   0  0
   27.3830   -5.3600    0.0000 C   0  0
   26.6680   -5.7730    0.0000 C   0  0
   25.9540   -5.3600    0.0000 C   0  0
   25.2400   -5.7730    0.0000 C   0  0
   23.8110   -5.7730    0.0000 C   0  0
  1 63  1  0
  2  9  1  0
  2 32  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  6
  6  7  1  0
  7 25  1  0
  8 11  1  0
  9 10  2  0
 11 12  2  0
 11 55  1  0
 13 14  1  0
 13 18  1  0
 13 19  1  6
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 23  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 17 21  1  6
 18 24  1  0
 19 25  1  0
 21 28  1  0
 25 26  1  0
 25 27  2  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 32 43  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 48  1  0
 38 46  2  0
 38 47  1  0
 39 40  1  0
 39 46  1  0
 40 45  2  0
 41 42  1  0
 41 45  1  0
 42 44  2  0
 43 44  1  0
 47 49  1  0
 48 49  2  0
 50 62  1  0
 50 63  1  0
 51 52  1  0
 51 56  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
PIP(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB10015

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16673

> <Molecular_Formula>
C45H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.492164

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.3840   -4.7810    0.0000 C   0  0
   25.9550   -4.7810    0.0000 C   0  0
   10.9510   -4.3690    0.0000 C   0  0
   12.3800   -4.3690    0.0000 O   0  0
   13.0950   -4.7810    0.0000 C   0  0
   13.8090   -4.3690    0.0000 C   0  0  2  0  0  0
   13.8090   -3.5440    0.0000 C   0  0
   14.5240   -3.1310    0.0000 O   0  0
   14.5240   -4.7810    0.0000 O   0  0
   11.6660   -4.7810    0.0000 C   0  0
   11.6660   -5.6060    0.0000 O   0  0
   15.2380   -4.3690    0.0000 C   0  0
   15.2380   -3.5440    0.0000 O   0  0
   15.2380   -1.0690    0.0000 C   0  0  1  0  0  0
   15.9520   -1.4810    0.0000 C   0  0
   16.6670   -1.0690    0.0000 C   0  0
   16.6670   -0.2440    0.0000 C   0  0
   15.9520    0.1690    0.0000 C   0  0  2  0  0  0
   15.2380   -0.2440    0.0000 C   0  0
   14.5240   -1.4810    0.0000 O   0  0
   15.9520   -2.3060    0.0000 O   0  0
   15.9520    0.9940    0.0000 O   0  0
   17.3810    0.1690    0.0000 O   0  0
   17.3810   -1.4810    0.0000 O   0  0
   14.5240    0.1690    0.0000 O   0  0
   14.5240   -2.3060    0.0000 P   0  0
   13.6980   -2.3060    0.0000 O   0  0
   15.3480   -2.3060    0.0000 O   0  0
   16.6670    1.4060    0.0000 P   0  0
   17.0790    0.6920    0.0000 O   0  0
   16.2540    2.1210    0.0000 O   0  0
   17.3810    1.8190    0.0000 O   0  0
   10.2370   -4.7810    0.0000 C   0  0
   15.2380   -9.3190    0.0000 C   0  0
   15.2380   -8.4940    0.0000 C   0  0
   14.5240   -8.0810    0.0000 C   0  0
   14.5240   -7.2560    0.0000 C   0  0
   13.8090   -6.8440    0.0000 C   0  0
   12.3800   -6.8440    0.0000 C   0  0
   10.9510   -6.8440    0.0000 C   0  0
   10.2370   -7.2560    0.0000 C   0  0
    9.5220   -6.0190    0.0000 C   0  0
    8.8080   -5.6060    0.0000 C   0  0
    9.5220   -4.3690    0.0000 C   0  0
    8.8080   -4.7810    0.0000 C   0  0
    9.5220   -6.8440    0.0000 C   0  0
   11.6660   -7.2560    0.0000 C   0  0
   12.3800   -6.0190    0.0000 C   0  0
   13.8090   -6.0190    0.0000 C   0  0
   13.0950   -5.6060    0.0000 C   0  0
   24.5260   -4.7810    0.0000 C   0  0
   18.8100   -4.7810    0.0000 C   0  0
   18.0960   -4.3690    0.0000 C   0  0
   17.3810   -4.7810    0.0000 C   0  0
   16.6670   -4.3690    0.0000 C   0  0
   15.9520   -4.7810    0.0000 C   0  0
   19.5250   -4.3690    0.0000 C   0  0
   20.2390   -4.7810    0.0000 C   0  0
   20.9540   -4.3690    0.0000 C   0  0
   21.6680   -4.7810    0.0000 C   0  0
   22.3830   -4.3690    0.0000 C   0  0
   23.0970   -4.7810    0.0000 C   0  0
   23.8120   -4.3690    0.0000 C   0  0
   25.2410   -4.3690    0.0000 C   0  0
   26.6700   -4.3690    0.0000 C   0  0
  1 65  1  0
  2 64  1  0
  2 65  1  0
  3 10  1  0
  3 33  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  6
  7  8  1  0
  8 26  1  0
  9 12  1  0
 10 11  2  0
 12 13  2  0
 12 56  1  0
 14 15  1  0
 14 19  1  0
 14 20  1  6
 15 16  1  0
 15 21  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 18 22  1  6
 19 25  1  0
 20 26  1  0
 22 29  1  0
 26 27  1  0
 26 28  2  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 33 44  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 49  1  0
 39 47  2  0
 39 48  1  0
 40 41  1  0
 40 47  1  0
 41 46  2  0
 42 43  1  0
 42 46  1  0
 43 45  2  0
 44 45  1  0
 48 50  1  0
 49 50  2  0
 51 63  1  0
 51 64  1  0
 52 53  1  0
 52 57  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB10016

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16674

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   18.9050  -10.5760    0.0000 C   0  0  1  0  0  0
   18.1910  -10.1640    0.0000 C   0  0
   17.4760  -10.5760    0.0000 C   0  0
   17.4760  -11.4020    0.0000 C   0  0
   18.1910  -11.8140    0.0000 C   0  0  2  0  0  0
   18.9050  -11.4020    0.0000 C   0  0
   19.6200  -10.1640    0.0000 O   0  0
   18.1910   -9.3390    0.0000 O   0  0
   18.1910  -12.6390    0.0000 O   0  0
   16.7620  -11.8140    0.0000 O   0  0
   16.7620  -10.1640    0.0000 O   0  0
   19.6200  -11.8140    0.0000 O   0  0
   20.3340   -8.1020    0.0000 C   0  0
   20.3340   -7.2760    0.0000 C   0  0  1  0  0  0
   19.6200   -6.8640    0.0000 C   0  0
   19.6200   -8.5140    0.0000 O   0  0
   18.9050   -7.2760    0.0000 O   0  0
   19.6200   -9.3390    0.0000 P   0  0
   18.7950   -9.3390    0.0000 O   0  0
   20.4450   -9.3390    0.0000 O   0  0
   21.0490   -6.8640    0.0000 O   0  0
   17.4760  -13.0520    0.0000 P   0  0
   17.0640  -12.3370    0.0000 O   0  0
   17.8890  -13.7660    0.0000 O   0  0
   16.7620  -13.4640    0.0000 O   0  0
   11.7600  -14.7020    0.0000 C   0  0
   12.4750  -14.2890    0.0000 C   0  0
   12.4750  -13.4640    0.0000 C   0  0
   13.1890  -13.0520    0.0000 C   0  0
   13.1890  -12.2260    0.0000 C   0  0
   12.4750  -11.8140    0.0000 C   0  0
   12.4750  -10.9890    0.0000 C   0  0
   13.1890  -10.5760    0.0000 C   0  0
   13.9040  -10.9890    0.0000 C   0  0
   14.6180  -10.5760    0.0000 C   0  0
   14.6180   -9.7520    0.0000 C   0  0
   13.9040   -9.3390    0.0000 C   0  0
   13.9040   -8.5140    0.0000 C   0  0
   14.6180   -8.1020    0.0000 C   0  0
   14.6180   -7.2760    0.0000 C   0  0
   15.3330   -6.8640    0.0000 C   0  0
   16.0470   -7.2760    0.0000 C   0  0
   16.7620   -6.8640    0.0000 C   0  0
   17.4760   -7.2760    0.0000 C   0  0
   18.1910   -6.8640    0.0000 C   0  0
   18.1910   -6.0390    0.0000 O   0  0
   27.4790   -3.1520    0.0000 C   0  0
   28.1930   -3.5640    0.0000 C   0  0
   28.1930   -4.3890    0.0000 C   0  0
   28.9080   -4.8020    0.0000 C   0  0
   28.9080   -5.6260    0.0000 C   0  0
   29.6220   -6.0390    0.0000 C   0  0
   29.6220   -6.8640    0.0000 C   0  0
   28.9080   -7.2760    0.0000 C   0  0
   28.1930   -6.8640    0.0000 C   0  0
   27.4790   -7.2760    0.0000 C   0  0
   26.7640   -6.8640    0.0000 C   0  0
   26.0500   -7.2760    0.0000 C   0  0
   25.3350   -6.8640    0.0000 C   0  0
   24.6210   -7.2760    0.0000 C   0  0
   23.9060   -6.8640    0.0000 C   0  0
   23.1920   -7.2760    0.0000 C   0  0
   22.4780   -6.8640    0.0000 C   0  0
   21.7630   -7.2760    0.0000 C   0  0
   21.7630   -8.1020    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB10017

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16675

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   18.6670  -10.4260    0.0000 C   0  0  1  0  0  0
   17.9530  -10.0140    0.0000 C   0  0
   17.2380  -10.4260    0.0000 C   0  0
   17.2380  -11.2520    0.0000 C   0  0
   17.9530  -11.6640    0.0000 C   0  0  2  0  0  0
   18.6670  -11.2520    0.0000 C   0  0
   19.3820  -10.0140    0.0000 O   0  0
   17.9530   -9.1890    0.0000 O   0  0
   17.9530  -12.4890    0.0000 O   0  0
   16.5240  -11.6640    0.0000 O   0  0
   16.5240  -10.0140    0.0000 O   0  0
   19.3820  -11.6640    0.0000 O   0  0
   20.0960   -7.9520    0.0000 C   0  0
   20.0960   -7.1260    0.0000 C   0  0  1  0  0  0
   19.3820   -6.7140    0.0000 C   0  0
   19.3820   -8.3640    0.0000 O   0  0
   18.6670   -7.1260    0.0000 O   0  0
   19.3820   -9.1890    0.0000 P   0  0
   20.2060   -9.1890    0.0000 O   0  0
   18.5560   -9.1890    0.0000 O   0  0
   20.8100   -6.7140    0.0000 O   0  0
   17.2380  -12.9020    0.0000 P   0  0
   16.8260  -12.1870    0.0000 O   0  0
   17.6510  -13.6160    0.0000 O   0  0
   16.5240  -13.3140    0.0000 O   0  0
   25.0970   -1.7640    0.0000 C   0  0
   25.8120   -2.1760    0.0000 C   0  0
   25.8120   -3.0020    0.0000 C   0  0
   26.5260   -3.4140    0.0000 C   0  0
   26.5260   -4.2390    0.0000 C   0  0
   27.2410   -4.6520    0.0000 C   0  0
   27.2410   -5.4760    0.0000 C   0  0
   27.9550   -5.8890    0.0000 C   0  0
   27.9550   -6.7140    0.0000 C   0  0
   27.2410   -7.1260    0.0000 C   0  0
   26.5260   -6.7140    0.0000 C   0  0
   25.8120   -7.1260    0.0000 C   0  0
   25.0970   -6.7140    0.0000 C   0  0
   24.3830   -7.1260    0.0000 C   0  0
   23.6680   -6.7140    0.0000 C   0  0
   22.9540   -7.1260    0.0000 C   0  0
   22.2390   -6.7140    0.0000 C   0  0
   21.5250   -7.1260    0.0000 C   0  0
   21.5250   -7.9520    0.0000 O   0  0
   11.5220  -14.5520    0.0000 C   0  0
   12.2370  -14.1390    0.0000 C   0  0
   12.2370  -13.3140    0.0000 C   0  0
   12.9510  -12.9020    0.0000 C   0  0
   12.9510  -12.0760    0.0000 C   0  0
   12.2370  -11.6640    0.0000 C   0  0
   12.2370  -10.8390    0.0000 C   0  0
   12.9510  -10.4260    0.0000 C   0  0
   13.6660  -10.8390    0.0000 C   0  0
   14.3800  -10.4260    0.0000 C   0  0
   14.3800   -9.6020    0.0000 C   0  0
   13.6660   -9.1890    0.0000 C   0  0
   13.6660   -8.3640    0.0000 C   0  0
   14.3800   -7.9520    0.0000 C   0  0
   14.3800   -7.1260    0.0000 C   0  0
   15.0950   -6.7140    0.0000 C   0  0
   15.8090   -7.1260    0.0000 C   0  0
   16.5240   -6.7140    0.0000 C   0  0
   17.2380   -7.1260    0.0000 C   0  0
   17.9530   -6.7140    0.0000 C   0  0
   17.9530   -5.8890    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 64  1  0
 18 19  1  0
 18 20  2  0
 21 43  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB10018

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16676

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   25.0070   -7.1580    0.0000 C   0  0
   15.0050   -7.1580    0.0000 C   0  0
   11.4320   -6.7450    0.0000 O   0  0
   12.1470   -7.1580    0.0000 C   0  0
   12.8610   -6.7450    0.0000 C   0  0  2  0  0  0
   12.8610   -5.9200    0.0000 C   0  0
   13.5760   -5.5080    0.0000 O   0  0
   13.5760   -7.1580    0.0000 O   0  0
   10.7180   -7.1580    0.0000 C   0  0
   10.7180   -7.9830    0.0000 O   0  0
   14.2900   -6.7450    0.0000 C   0  0
   14.2900   -5.9200    0.0000 O   0  0
   10.0040   -6.7450    0.0000 C   0  0
    9.2890   -7.1580    0.0000 C   0  0
    8.5750   -6.7450    0.0000 C   0  0
    7.8600   -7.1580    0.0000 C   0  0
    7.1460   -6.7450    0.0000 C   0  0
    6.4310   -7.1580    0.0000 C   0  0
    6.4310   -4.6830    0.0000 C   0  0
    7.8600   -4.6830    0.0000 C   0  0
    8.5750   -4.2700    0.0000 C   0  0
    9.2890   -5.5080    0.0000 C   0  0
   10.0040   -5.9200    0.0000 C   0  0
   10.0040   -4.2700    0.0000 C   0  0
   10.7180   -4.6830    0.0000 C   0  0
   10.7180   -5.5080    0.0000 C   0  0
    9.2890   -4.6830    0.0000 C   0  0
    7.1460   -4.2700    0.0000 C   0  0
    6.4310   -5.5080    0.0000 C   0  0
    5.7170   -6.7450    0.0000 C   0  0
    5.7170   -5.9200    0.0000 C   0  0
   19.2920   -7.1580    0.0000 C   0  0
   18.5770   -6.7450    0.0000 C   0  0
   17.8630   -7.1580    0.0000 C   0  0
   17.1480   -6.7450    0.0000 C   0  0
   16.4340   -7.1580    0.0000 C   0  0
   15.7190   -6.7450    0.0000 C   0  0
   20.0060   -6.7450    0.0000 C   0  0
   20.7210   -7.1580    0.0000 C   0  0
   21.4350   -6.7450    0.0000 C   0  0
   22.1500   -7.1580    0.0000 C   0  0
   22.8640   -6.7450    0.0000 C   0  0
   23.5780   -7.1580    0.0000 C   0  0
   24.2930   -6.7450    0.0000 C   0  0
   14.2900   -3.4450    0.0000 C   0  0  1  0  0  0
   15.0050   -3.8580    0.0000 C   0  0
   15.7190   -3.4450    0.0000 C   0  0
   15.7190   -2.6200    0.0000 C   0  0
   15.0050   -2.2080    0.0000 C   0  0  2  0  0  0
   14.2900   -2.6200    0.0000 C   0  0
   13.5760   -3.8580    0.0000 O   0  0
   15.0050   -4.6830    0.0000 O   0  0
   15.0050   -1.3830    0.0000 O   0  0
   16.4340   -2.2080    0.0000 O   0  0
   16.4340   -3.8580    0.0000 O   0  0
   13.5760   -2.2080    0.0000 O   0  0
   13.5760   -4.6830    0.0000 P   0  0
   12.7510   -4.6830    0.0000 O   0  0
   14.4010   -4.6830    0.0000 O   0  0
   15.7190   -0.9700    0.0000 P   0  0
   16.1320   -1.6850    0.0000 O   0  0
   15.3070   -0.2560    0.0000 O   0  0
   16.4340   -0.5580    0.0000 O   0  0
  1 44  1  0
  2 11  1  0
  2 37  1  0
  3  4  1  0
  3  9  1  0
  5  4  1  6
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 57  1  0
  8 11  1  0
  9 10  2  0
  9 13  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 19 28  2  0
 19 29  1  0
 20 21  1  0
 20 28  1  0
 21 27  2  0
 22 23  1  0
 22 27  1  0
 23 26  2  0
 24 25  1  0
 25 26  1  0
 29 31  1  0
 30 31  2  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
M  END
> <Synonyms>
PIP(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB10019

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16677

> <Molecular_Formula>
C45H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.492164

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   26.4820   -5.6260    0.0000 C   0  0
   16.4790   -5.6260    0.0000 C   0  0
   12.9070   -5.2140    0.0000 O   0  0
   13.6210   -5.6260    0.0000 C   0  0
   14.3360   -5.2140    0.0000 C   0  0  2  0  0  0
   14.3360   -4.3890    0.0000 C   0  0
   15.0500   -3.9760    0.0000 O   0  0
   15.0500   -5.6260    0.0000 O   0  0
   12.1920   -5.6260    0.0000 C   0  0
   12.1920   -6.4510    0.0000 O   0  0
   15.7650   -5.2140    0.0000 C   0  0
   15.7650   -4.3890    0.0000 O   0  0
   11.4780   -5.2140    0.0000 C   0  0
   10.7630   -5.6260    0.0000 C   0  0
   10.0490   -5.2140    0.0000 C   0  0
    9.3340   -5.6260    0.0000 C   0  0
    8.6200   -5.2140    0.0000 C   0  0
    7.9050   -5.6260    0.0000 C   0  0
    7.9050   -3.1510    0.0000 C   0  0
    9.3340   -3.1510    0.0000 C   0  0
   10.0490   -2.7390    0.0000 C   0  0
   10.7630   -3.9760    0.0000 C   0  0
   11.4780   -4.3890    0.0000 C   0  0
   11.4780   -2.7390    0.0000 C   0  0
   12.1920   -3.1510    0.0000 C   0  0
   12.1920   -3.9760    0.0000 C   0  0
   10.7630   -3.1510    0.0000 C   0  0
    8.6200   -2.7390    0.0000 C   0  0
    7.9050   -3.9760    0.0000 C   0  0
    7.1910   -5.2140    0.0000 C   0  0
    7.1910   -4.3890    0.0000 C   0  0
   20.7660   -5.6260    0.0000 C   0  0
   20.0510   -5.2140    0.0000 C   0  0
   19.3370   -5.6260    0.0000 C   0  0
   18.6220   -5.2140    0.0000 C   0  0
   17.9080   -5.6260    0.0000 C   0  0
   17.1940   -5.2140    0.0000 C   0  0
   21.4800   -5.2140    0.0000 C   0  0
   22.1950   -5.6260    0.0000 C   0  0
   22.9090   -5.2140    0.0000 C   0  0
   23.6240   -5.6260    0.0000 C   0  0
   24.3380   -5.2140    0.0000 C   0  0
   25.0530   -5.6260    0.0000 C   0  0
   25.7670   -5.2140    0.0000 C   0  0
   15.7650   -1.9140    0.0000 C   0  0  1  0  0  0
   16.4790   -2.3260    0.0000 C   0  0
   17.1940   -1.9140    0.0000 C   0  0
   17.1940   -1.0890    0.0000 C   0  0
   16.4790   -0.6760    0.0000 C   0  0  2  0  0  0
   15.7650   -1.0890    0.0000 C   0  0
   15.0500   -2.3260    0.0000 O   0  0
   16.4790   -3.1510    0.0000 O   0  0
   16.4790    0.1490    0.0000 O   0  0
   17.9080   -0.6760    0.0000 O   0  0
   17.9080   -2.3260    0.0000 O   0  0
   15.0500   -0.6760    0.0000 O   0  0
   15.0500   -3.1510    0.0000 P   0  0
   14.2250   -3.1510    0.0000 O   0  0
   15.8750   -3.1510    0.0000 O   0  0
   17.1940    0.5610    0.0000 P   0  0
   17.6060   -0.1530    0.0000 O   0  0
   16.7810    1.2760    0.0000 O   0  0
   17.9080    0.9740    0.0000 O   0  0
   27.1960   -5.2140    0.0000 C   0  0
   27.9110   -5.6260    0.0000 C   0  0
  1 44  1  0
  1 64  1  0
  2 11  1  0
  2 37  1  0
  3  4  1  0
  3  9  1  0
  5  4  1  6
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 57  1  0
  8 11  1  0
  9 10  2  0
  9 13  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 30  1  0
 19 28  2  0
 19 29  1  0
 20 21  1  0
 20 28  1  0
 21 27  2  0
 22 23  1  0
 22 27  1  0
 23 26  2  0
 24 25  1  0
 25 26  1  0
 29 31  1  0
 30 31  2  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 45 51  1  6
 46 47  1  0
 46 52  1  0
 47 48  1  0
 47 55  1  0
 48 49  1  0
 48 54  1  0
 49 50  1  0
 49 53  1  6
 50 56  1  0
 51 57  1  0
 53 60  1  0
 57 58  1  0
 57 59  2  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB10020

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16678

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   24.2850   -9.2330    0.0000 C   0  0  1  0  0  0
   23.5710   -8.8200    0.0000 C   0  0
   22.8560   -9.2330    0.0000 C   0  0
   22.8560  -10.0580    0.0000 C   0  0
   23.5710  -10.4700    0.0000 C   0  0  2  0  0  0
   24.2850  -10.0580    0.0000 C   0  0
   25.0000   -8.8200    0.0000 O   0  0
   23.5710   -7.9950    0.0000 O   0  0
   23.5710  -11.2950    0.0000 O   0  0
   22.1420  -10.4700    0.0000 O   0  0
   22.1420   -8.8200    0.0000 O   0  0
   25.0000  -10.4700    0.0000 O   0  0
   25.7140   -6.7580    0.0000 C   0  0
   25.7140   -5.9330    0.0000 C   0  0  1  0  0  0
   25.0000   -5.5200    0.0000 C   0  0
   25.0000   -7.1700    0.0000 O   0  0
   24.2850   -5.9330    0.0000 O   0  0
   25.0000   -7.9950    0.0000 P   0  0
   25.8250   -7.9950    0.0000 O   0  0
   24.1750   -7.9950    0.0000 O   0  0
   26.4290   -5.5200    0.0000 O   0  0
   22.8560  -11.7080    0.0000 P   0  0
   22.4440  -10.9930    0.0000 O   0  0
   23.2690  -12.4220    0.0000 O   0  0
   22.1420  -12.1200    0.0000 O   0  0
   14.2830   -3.4580    0.0000 C   0  0
   14.9970   -3.0450    0.0000 C   0  0
   14.9970   -2.2200    0.0000 C   0  0
   15.7120   -1.8080    0.0000 C   0  0
   16.4260   -2.2200    0.0000 C   0  0
   17.1410   -1.8080    0.0000 C   0  0
   17.8550   -2.2200    0.0000 C   0  0
   17.8550   -3.0450    0.0000 C   0  0
   18.5700   -3.4580    0.0000 C   0  0
   18.5700   -4.2830    0.0000 C   0  0
   17.8550   -4.6950    0.0000 C   0  0
   17.8550   -5.5200    0.0000 C   0  0
   18.5700   -5.9330    0.0000 C   0  0
   19.2840   -5.5200    0.0000 C   0  0
   19.9990   -5.9330    0.0000 C   0  0
   20.7130   -5.5200    0.0000 C   0  0
   21.4280   -5.9330    0.0000 C   0  0
   22.1420   -5.5200    0.0000 C   0  0
   22.8560   -5.9330    0.0000 C   0  0
   23.5710   -5.5200    0.0000 C   0  0
   23.5710   -4.6950    0.0000 O   0  0
   32.8590   -1.8080    0.0000 C   0  0
   33.5740   -2.2200    0.0000 C   0  0
   33.5740   -3.0450    0.0000 C   0  0
   34.2880   -3.4580    0.0000 C   0  0
   34.2880   -4.2830    0.0000 C   0  0
   35.0020   -4.6950    0.0000 C   0  0
   35.0020   -5.5200    0.0000 C   0  0
   34.2880   -5.9330    0.0000 C   0  0
   33.5740   -5.5200    0.0000 C   0  0
   32.8590   -5.9330    0.0000 C   0  0
   32.1450   -5.5200    0.0000 C   0  0
   31.4300   -5.9330    0.0000 C   0  0
   30.7160   -5.5200    0.0000 C   0  0
   30.0010   -5.9330    0.0000 C   0  0
   29.2870   -5.5200    0.0000 C   0  0
   28.5720   -5.9330    0.0000 C   0  0
   27.8580   -5.5200    0.0000 C   0  0
   27.1430   -5.9330    0.0000 C   0  0
   27.1430   -6.7580    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB10021

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16679

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   24.0470   -9.0830    0.0000 C   0  0  1  0  0  0
   23.3330   -8.6700    0.0000 C   0  0
   22.6180   -9.0830    0.0000 C   0  0
   22.6180   -9.9080    0.0000 C   0  0
   23.3330  -10.3200    0.0000 C   0  0  2  0  0  0
   24.0470   -9.9080    0.0000 C   0  0
   24.7620   -8.6700    0.0000 O   0  0
   23.3330   -7.8450    0.0000 O   0  0
   23.3330  -11.1450    0.0000 O   0  0
   21.9040  -10.3200    0.0000 O   0  0
   21.9040   -8.6700    0.0000 O   0  0
   24.7620  -10.3200    0.0000 O   0  0
   25.4760   -6.6080    0.0000 C   0  0
   25.4760   -5.7830    0.0000 C   0  0  1  0  0  0
   24.7620   -5.3700    0.0000 C   0  0
   24.7620   -7.0200    0.0000 O   0  0
   24.0470   -5.7830    0.0000 O   0  0
   24.7620   -7.8450    0.0000 P   0  0
   25.5870   -7.8450    0.0000 O   0  0
   23.9370   -7.8450    0.0000 O   0  0
   26.1910   -5.3700    0.0000 O   0  0
   22.6180  -11.5580    0.0000 P   0  0
   22.2060  -10.8430    0.0000 O   0  0
   23.0310  -12.2720    0.0000 O   0  0
   21.9040  -11.9700    0.0000 O   0  0
   14.0450   -3.3080    0.0000 C   0  0
   14.7590   -2.8950    0.0000 C   0  0
   14.7590   -2.0700    0.0000 C   0  0
   15.4740   -1.6580    0.0000 C   0  0
   16.1880   -2.0700    0.0000 C   0  0
   16.9020   -1.6580    0.0000 C   0  0
   17.6170   -2.0700    0.0000 C   0  0
   17.6170   -2.8950    0.0000 C   0  0
   18.3320   -3.3080    0.0000 C   0  0
   18.3320   -4.1330    0.0000 C   0  0
   17.6170   -4.5450    0.0000 C   0  0
   17.6170   -5.3700    0.0000 C   0  0
   18.3320   -5.7830    0.0000 C   0  0
   19.0460   -5.3700    0.0000 C   0  0
   19.7600   -5.7830    0.0000 C   0  0
   20.4750   -5.3700    0.0000 C   0  0
   21.1890   -5.7830    0.0000 C   0  0
   21.9040   -5.3700    0.0000 C   0  0
   22.6180   -5.7830    0.0000 C   0  0
   23.3330   -5.3700    0.0000 C   0  0
   23.3330   -4.5450    0.0000 O   0  0
   30.4780   -0.4200    0.0000 C   0  0
   31.1920   -0.8330    0.0000 C   0  0
   31.1920   -1.6580    0.0000 C   0  0
   31.9060   -2.0700    0.0000 C   0  0
   31.9060   -2.8950    0.0000 C   0  0
   32.6210   -3.3080    0.0000 C   0  0
   32.6210   -4.1330    0.0000 C   0  0
   33.3350   -4.5450    0.0000 C   0  0
   33.3350   -5.3700    0.0000 C   0  0
   32.6210   -5.7830    0.0000 C   0  0
   31.9060   -5.3700    0.0000 C   0  0
   31.1920   -5.7830    0.0000 C   0  0
   30.4780   -5.3700    0.0000 C   0  0
   29.7630   -5.7830    0.0000 C   0  0
   29.0480   -5.3700    0.0000 C   0  0
   28.3340   -5.7830    0.0000 C   0  0
   27.6200   -5.3700    0.0000 C   0  0
   26.9050   -5.7830    0.0000 C   0  0
   26.9050   -6.6080    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Source_Id>
HMDB10022

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16680

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   19.7880   -6.6990    0.0000 C   0  0  1  0  0  0
   20.5030   -7.1120    0.0000 C   0  0
   21.2170   -6.6990    0.0000 C   0  0
   21.2170   -5.8740    0.0000 C   0  0
   20.5030   -5.4620    0.0000 C   0  0  2  0  0  0
   19.7880   -5.8740    0.0000 C   0  0
   19.0740   -7.1120    0.0000 O   0  0
   20.5030   -7.9370    0.0000 O   0  0
   20.5030   -4.6370    0.0000 O   0  0
   21.9320   -5.4620    0.0000 O   0  0
   21.9320   -7.1120    0.0000 O   0  0
   19.0740   -5.4620    0.0000 O   0  0
   18.3590   -9.1740    0.0000 C   0  0
   18.3590   -9.9990    0.0000 C   0  0  1  0  0  0
   17.6450  -10.4120    0.0000 C   0  0
   19.0740   -8.7620    0.0000 O   0  0
   19.0740   -7.9370    0.0000 P   0  0
   18.2490   -7.9370    0.0000 O   0  0
   19.8990   -7.9370    0.0000 O   0  0
   21.2170   -4.2240    0.0000 P   0  0
   21.6300   -4.9390    0.0000 O   0  0
   20.8050   -3.5100    0.0000 O   0  0
   21.9320   -3.8120    0.0000 O   0  0
   16.9300   -9.9990    0.0000 O   0  0
   16.2160  -10.4120    0.0000 C   0  0
   16.2160  -11.2370    0.0000 O   0  0
   19.0740  -10.4120    0.0000 O   0  0
   19.7880   -9.9990    0.0000 C   0  0
   19.7880   -9.1740    0.0000 O   0  0
   12.6430   -9.9990    0.0000 C   0  0
   13.3580  -10.4120    0.0000 C   0  0
   14.0720   -9.9990    0.0000 C   0  0
   14.7870  -10.4120    0.0000 C   0  0
   15.5010   -9.9990    0.0000 C   0  0
   11.9290  -10.4120    0.0000 C   0  0
   11.2140   -9.9990    0.0000 C   0  0
   10.5000  -10.4120    0.0000 C   0  0
    9.7860   -9.9990    0.0000 C   0  0
    9.0710  -10.4120    0.0000 C   0  0
    8.3570   -9.9990    0.0000 C   0  0
    7.6420  -10.4120    0.0000 C   0  0
    6.9280   -9.9990    0.0000 C   0  0
    6.9280   -9.1740    0.0000 C   0  0
    6.2130   -8.7620    0.0000 C   0  0
    6.9280   -7.5240    0.0000 C   0  0
    6.2130   -7.9370    0.0000 C   0  0
    6.9280   -6.6990    0.0000 C   0  0
    7.6420   -6.2870    0.0000 C   0  0
    7.6420   -5.4620    0.0000 C   0  0
    8.3570   -5.0490    0.0000 C   0  0
   30.5050  -10.4120    0.0000 C   0  0
   29.7910   -9.9990    0.0000 C   0  0
   29.0760  -10.4120    0.0000 C   0  0
   28.3620   -9.9990    0.0000 C   0  0
   27.6470  -10.4120    0.0000 C   0  0
   26.9330   -9.9990    0.0000 C   0  0
   26.2180  -10.4120    0.0000 C   0  0
   25.5040   -9.9990    0.0000 C   0  0
   24.7890  -10.4120    0.0000 C   0  0
   24.0750   -9.9990    0.0000 C   0  0
   23.3600  -10.4120    0.0000 C   0  0
   22.6460   -9.9990    0.0000 C   0  0
   21.9320  -10.4120    0.0000 C   0  0
   21.2170   -9.9990    0.0000 C   0  0
   20.5030  -10.4120    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 17  1  0
  9 20  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 27  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 25 34  1  0
 27 28  1  0
 28 29  2  0
 28 65  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 46  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Synonyms>
PIP(22:2(13Z,16Z)/16:0)

> <Source_Id>
HMDB10023

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(22:2(13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16681

> <Molecular_Formula>
C47H88O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.554764

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   27.5210  -10.1160    0.0000 C   0  0  1  0  0  0
   26.8070   -9.7040    0.0000 C   0  0
   26.0920  -10.1160    0.0000 C   0  0
   26.0920  -10.9420    0.0000 C   0  0
   26.8070  -11.3540    0.0000 C   0  0  2  0  0  0
   27.5210  -10.9420    0.0000 C   0  0
   28.2360   -9.7040    0.0000 O   0  0
   26.8070   -8.8790    0.0000 O   0  0
   26.8070  -12.1790    0.0000 O   0  0
   25.3780  -11.3540    0.0000 O   0  0
   25.3780   -9.7040    0.0000 O   0  0
   28.2360  -11.3540    0.0000 O   0  0
   28.9500   -7.6420    0.0000 C   0  0
   28.9500   -6.8160    0.0000 C   0  0  1  0  0  0
   28.2360   -6.4040    0.0000 C   0  0
   28.2360   -8.0540    0.0000 O   0  0
   27.5210   -6.8160    0.0000 O   0  0
   28.2360   -8.8790    0.0000 P   0  0
   29.0610   -8.8790    0.0000 O   0  0
   27.4110   -8.8790    0.0000 O   0  0
   29.6640   -6.4040    0.0000 O   0  0
   26.0920  -12.5920    0.0000 P   0  0
   25.6800  -11.8770    0.0000 O   0  0
   26.5050  -13.3060    0.0000 O   0  0
   25.3780  -13.0040    0.0000 O   0  0
   26.8070   -8.0540    0.0000 C   0  0
   26.0920   -7.6420    0.0000 C   0  0
   25.3780   -8.0540    0.0000 C   0  0
   24.6630   -7.6420    0.0000 C   0  0
   23.9490   -8.0540    0.0000 C   0  0
   23.9490   -8.8790    0.0000 C   0  0
   23.2340   -9.2920    0.0000 C   0  0
   22.5200   -8.8790    0.0000 C   0  0
   21.8050   -9.2920    0.0000 C   0  0
   21.0910   -8.8790    0.0000 C   0  0
   21.0910   -8.0540    0.0000 C   0  0
   20.3760   -7.6420    0.0000 C   0  0
   20.3760   -6.8160    0.0000 C   0  0
   21.0910   -6.4040    0.0000 C   0  0
   21.8050   -6.8160    0.0000 C   0  0
   22.5200   -6.4040    0.0000 C   0  0
   23.2340   -6.8160    0.0000 C   0  0
   23.9490   -6.4040    0.0000 C   0  0
   24.6630   -6.8160    0.0000 C   0  0
   25.3780   -6.4040    0.0000 C   0  0
   26.0920   -6.8160    0.0000 C   0  0
   26.8070   -6.4040    0.0000 C   0  0
   26.8070   -5.5790    0.0000 O   0  0
   35.3800   -3.9290    0.0000 C   0  0
   36.0950   -4.3420    0.0000 C   0  0
   36.8090   -3.9290    0.0000 C   0  0
   37.5240   -4.3420    0.0000 C   0  0
   37.5240   -5.1660    0.0000 C   0  0
   36.8090   -5.5790    0.0000 C   0  0
   36.8090   -6.4040    0.0000 C   0  0
   36.0950   -6.8160    0.0000 C   0  0
   35.3800   -6.4040    0.0000 C   0  0
   34.6660   -6.8160    0.0000 C   0  0
   33.9510   -6.4040    0.0000 C   0  0
   33.2370   -6.8160    0.0000 C   0  0
   32.5220   -6.4040    0.0000 C   0  0
   31.8080   -6.8160    0.0000 C   0  0
   31.0940   -6.4040    0.0000 C   0  0
   30.3790   -6.8160    0.0000 C   0  0
   30.3790   -7.6420    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))

> <Source_Id>
HMDB10024

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16682

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   24.4550   -5.5990    0.0000 C   0  0
   38.0300   -6.0110    0.0000 O   0  0
   37.3160   -5.5990    0.0000 C   0  0
   36.6010   -6.0110    0.0000 C   0  0  2  0  0  0
   36.6010   -6.8360    0.0000 C   0  0
   35.8870   -7.2490    0.0000 O   0  0
   35.8870   -5.5990    0.0000 O   0  0
   38.7450   -5.5990    0.0000 C   0  0
   38.7450   -4.7740    0.0000 O   0  0
   35.1720   -6.0110    0.0000 C   0  0
   35.1720   -6.8360    0.0000 O   0  0
   35.1720   -9.3110    0.0000 C   0  0  1  0  0  0
   34.4580   -8.8990    0.0000 C   0  0
   33.7430   -9.3110    0.0000 C   0  0
   33.7430  -10.1360    0.0000 C   0  0
   34.4580  -10.5490    0.0000 C   0  0  2  0  0  0
   35.1720  -10.1360    0.0000 C   0  0
   35.8870   -8.8990    0.0000 O   0  0
   34.4580   -8.0740    0.0000 O   0  0
   34.4580  -11.3740    0.0000 O   0  0
   33.0290  -10.5490    0.0000 O   0  0
   33.0290   -8.8990    0.0000 O   0  0
   35.8870  -10.5490    0.0000 O   0  0
   35.8870   -8.0740    0.0000 P   0  0
   36.7120   -8.0740    0.0000 O   0  0
   35.0620   -8.0740    0.0000 O   0  0
   33.7430  -11.7860    0.0000 P   0  0
   33.3310  -11.0720    0.0000 O   0  0
   34.1560  -12.5000    0.0000 O   0  0
   33.0290  -12.1990    0.0000 O   0  0
   39.4590   -6.0110    0.0000 C   0  0
   40.1740   -5.5990    0.0000 C   0  0
   40.8880   -6.0110    0.0000 C   0  0
   43.7460   -6.0110    0.0000 C   0  0
   44.4600   -5.5990    0.0000 C   0  0
   44.4600   -8.0740    0.0000 C   0  0
   43.0320   -8.0740    0.0000 C   0  0
   42.3170   -8.4860    0.0000 C   0  0
   41.6030   -7.2490    0.0000 C   0  0
   40.8880   -6.8360    0.0000 C   0  0
   40.8880   -8.4860    0.0000 C   0  0
   40.1740   -8.0740    0.0000 C   0  0
   40.1740   -7.2490    0.0000 C   0  0
   41.6030   -8.0740    0.0000 C   0  0
   43.7460   -8.4860    0.0000 C   0  0
   44.4600   -7.2490    0.0000 C   0  0
   45.1750   -6.0110    0.0000 C   0  0
   45.1750   -6.8360    0.0000 C   0  0
   43.0320   -5.5990    0.0000 C   0  0
   42.3170   -6.0110    0.0000 C   0  0
   41.6030   -5.5990    0.0000 C   0  0
   25.8840   -5.5990    0.0000 C   0  0
   31.6000   -5.5990    0.0000 C   0  0
   32.3150   -6.0110    0.0000 C   0  0
   33.0290   -5.5990    0.0000 C   0  0
   33.7430   -6.0110    0.0000 C   0  0
   34.4580   -5.5990    0.0000 C   0  0
   30.8860   -6.0110    0.0000 C   0  0
   30.1710   -5.5990    0.0000 C   0  0
   29.4570   -6.0110    0.0000 C   0  0
   28.7420   -5.5990    0.0000 C   0  0
   28.0280   -6.0110    0.0000 C   0  0
   27.3130   -5.5990    0.0000 C   0  0
   26.5990   -6.0110    0.0000 C   0  0
   25.1700   -6.0110    0.0000 C   0  0
  1 65  1  0
  2  3  1  0
  2  8  1  0
  4  3  1  6
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6 24  1  0
  7 10  1  0
  8  9  2  0
  8 31  1  0
 10 11  2  0
 10 57  1  0
 12 13  1  0
 12 17  1  0
 12 18  1  6
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 16 20  1  6
 17 23  1  0
 18 24  1  0
 20 27  1  0
 24 25  1  0
 24 26  2  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 32  1  0
 32 33  1  0
 33 51  1  0
 34 35  1  0
 34 49  1  0
 35 47  1  0
 36 45  2  0
 36 46  1  0
 37 38  1  0
 37 45  1  0
 38 44  2  0
 39 40  1  0
 39 44  1  0
 40 43  2  0
 41 42  1  0
 42 43  1  0
 46 48  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 52 64  1  0
 52 65  1  0
 53 54  1  0
 53 58  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
PIP(22:4(10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB10027

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(22:4(10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16683

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   39.3610   -5.5710    0.0000 O   0  0
   38.6460   -5.1580    0.0000 C   0  0
   37.9320   -5.5710    0.0000 C   0  0  2  0  0  0
   37.9320   -6.3960    0.0000 C   0  0
   37.2170   -6.8080    0.0000 O   0  0
   37.2170   -5.1580    0.0000 O   0  0
   40.0750   -5.1580    0.0000 C   0  0
   40.0750   -4.3340    0.0000 O   0  0
   36.5030   -5.5710    0.0000 C   0  0
   36.5030   -6.3960    0.0000 O   0  0
   36.5030   -8.8710    0.0000 C   0  0  1  0  0  0
   35.7880   -8.4580    0.0000 C   0  0
   35.0740   -8.8710    0.0000 C   0  0
   35.0740   -9.6960    0.0000 C   0  0
   35.7880  -10.1080    0.0000 C   0  0  2  0  0  0
   36.5030   -9.6960    0.0000 C   0  0
   37.2170   -8.4580    0.0000 O   0  0
   35.7880   -7.6340    0.0000 O   0  0
   35.7880  -10.9340    0.0000 O   0  0
   34.3590  -10.1080    0.0000 O   0  0
   34.3590   -8.4580    0.0000 O   0  0
   37.2170  -10.1080    0.0000 O   0  0
   37.2170   -7.6340    0.0000 P   0  0
   38.0420   -7.6340    0.0000 O   0  0
   36.3920   -7.6340    0.0000 O   0  0
   35.0740  -11.3460    0.0000 P   0  0
   34.6610  -10.6320    0.0000 O   0  0
   35.4860  -12.0600    0.0000 O   0  0
   34.3590  -11.7580    0.0000 O   0  0
   40.7900   -5.5710    0.0000 C   0  0
   41.5040   -5.1580    0.0000 C   0  0
   46.5050  -10.5210    0.0000 C   0  0
   45.7910  -10.1080    0.0000 C   0  0
   45.0760  -10.5210    0.0000 C   0  0
   44.3620  -10.1080    0.0000 C   0  0
   43.6470  -10.5210    0.0000 C   0  0
   43.6470   -8.0460    0.0000 C   0  0
   45.0760   -8.0460    0.0000 C   0  0
   45.7910   -7.6340    0.0000 C   0  0
   45.0760   -6.3960    0.0000 C   0  0
   45.0760   -5.5710    0.0000 C   0  0
   43.6470   -5.5710    0.0000 C   0  0
   44.3620   -5.1580    0.0000 C   0  0
   45.7910   -6.8080    0.0000 C   0  0
   44.3620   -7.6340    0.0000 C   0  0
   43.6470   -8.8710    0.0000 C   0  0
   42.9330  -10.1080    0.0000 C   0  0
   42.9330   -9.2840    0.0000 C   0  0
   42.9330   -5.1580    0.0000 C   0  0
   42.2180   -5.5710    0.0000 C   0  0
   25.7860   -5.1580    0.0000 C   0  0
   27.2150   -5.1580    0.0000 C   0  0
   32.9300   -5.1580    0.0000 C   0  0
   33.6450   -5.5710    0.0000 C   0  0
   34.3590   -5.1580    0.0000 C   0  0
   35.0740   -5.5710    0.0000 C   0  0
   32.2160   -5.5710    0.0000 C   0  0
   31.5010   -5.1580    0.0000 C   0  0
   30.7870   -5.5710    0.0000 C   0  0
   30.0720   -5.1580    0.0000 C   0  0
   29.3580   -5.5710    0.0000 C   0  0
   28.6440   -5.1580    0.0000 C   0  0
   27.9290   -5.5710    0.0000 C   0  0
   26.5000   -5.5710    0.0000 C   0  0
   35.7880   -5.1580    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5 23  1  0
  6  9  1  0
  7  8  2  0
  7 30  1  0
  9 10  2  0
  9 65  1  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 15 19  1  6
 16 22  1  0
 17 23  1  0
 19 26  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 50  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 47  1  0
 37 45  2  0
 37 46  1  0
 38 39  1  0
 38 45  1  0
 39 44  2  0
 40 41  1  0
 40 44  1  0
 41 43  2  0
 42 43  1  0
 42 49  1  0
 46 48  1  0
 47 48  2  0
 49 50  1  0
 51 64  1  0
 52 63  1  0
 52 64  1  0
 53 54  1  0
 53 57  1  0
 54 55  1  0
 55 56  1  0
 56 65  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
PIP(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB10028

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16684

> <Molecular_Formula>
C47H84O16P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.523464

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   14.4060   -1.6980    0.0000 C   0  0  1  0  0  0
   15.1200   -2.1100    0.0000 C   0  0
   15.8350   -1.6980    0.0000 C   0  0
   15.8350   -0.8730    0.0000 C   0  0
   15.1200   -0.4600    0.0000 C   0  0  2  0  0  0
   14.4060   -0.8730    0.0000 C   0  0
   13.6920   -2.1100    0.0000 O   0  0
   15.1200   -2.9350    0.0000 O   0  0
   15.1200    0.3650    0.0000 O   0  0
   16.5500   -0.4600    0.0000 O   0  0
   16.5500   -2.1100    0.0000 O   0  0
   13.6920   -0.4600    0.0000 O   0  0
   12.9770   -4.1730    0.0000 C   0  0
   12.9770   -4.9980    0.0000 C   0  0  1  0  0  0
   12.2630   -5.4100    0.0000 C   0  0
   13.6920   -3.7600    0.0000 O   0  0
   11.5480   -4.9980    0.0000 O   0  0
   13.6920   -2.9350    0.0000 P   0  0
   12.8670   -2.9350    0.0000 O   0  0
   14.5170   -2.9350    0.0000 O   0  0
   13.6920   -5.4100    0.0000 O   0  0
   15.8350    0.7770    0.0000 P   0  0
   16.2470    0.0630    0.0000 O   0  0
   15.4220    1.4920    0.0000 O   0  0
   16.5500    1.1900    0.0000 O   0  0
   25.1230   -5.4100    0.0000 C   0  0
   24.4090   -4.9980    0.0000 C   0  0
   23.6940   -5.4100    0.0000 C   0  0
   22.9800   -4.9980    0.0000 C   0  0
   22.2650   -5.4100    0.0000 C   0  0
   21.5510   -4.9980    0.0000 C   0  0
   20.8360   -5.4100    0.0000 C   0  0
   20.1220   -4.9980    0.0000 C   0  0
   19.4070   -5.4100    0.0000 C   0  0
   18.6930   -4.9980    0.0000 C   0  0
   17.9780   -5.4100    0.0000 C   0  0
   17.2640   -4.9980    0.0000 C   0  0
   16.5500   -5.4100    0.0000 C   0  0
   15.8350   -4.9980    0.0000 C   0  0
   15.1200   -5.4100    0.0000 C   0  0
   14.4060   -4.9980    0.0000 C   0  0
   14.4060   -4.1730    0.0000 O   0  0
   13.6920  -11.1850    0.0000 C   0  0
   13.6920  -10.3600    0.0000 C   0  0
   12.9770   -9.9480    0.0000 C   0  0
   12.9770   -9.1230    0.0000 C   0  0
   12.2630   -8.7100    0.0000 C   0  0
   12.2630   -7.8850    0.0000 C   0  0
   11.5480   -7.4730    0.0000 C   0  0
   10.8340   -7.8850    0.0000 C   0  0
   10.8340   -8.7100    0.0000 C   0  0
   10.1190   -9.1230    0.0000 C   0  0
    9.4050   -8.7100    0.0000 C   0  0
    8.6900   -9.1230    0.0000 C   0  0
    7.9760   -8.7100    0.0000 C   0  0
    7.9760   -7.8850    0.0000 C   0  0
    7.2610   -7.4730    0.0000 C   0  0
    7.2610   -6.6480    0.0000 C   0  0
    7.9760   -6.2350    0.0000 C   0  0
    7.9760   -5.4100    0.0000 C   0  0
    8.6900   -4.9980    0.0000 C   0  0
    9.4050   -5.4100    0.0000 C   0  0
   10.1190   -4.9980    0.0000 C   0  0
   10.8340   -5.4100    0.0000 C   0  0
   10.8340   -6.2350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 64  1  0
 18 19  1  0
 18 20  2  0
 21 41  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB10029

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16685

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.4240   -3.3540    0.0000 C   0  0  1  0  0  0
   16.1380   -3.7660    0.0000 C   0  0
   16.8530   -3.3540    0.0000 C   0  0
   16.8530   -2.5290    0.0000 C   0  0
   16.1380   -2.1160    0.0000 C   0  0  2  0  0  0
   15.4240   -2.5290    0.0000 C   0  0
   14.7090   -3.7660    0.0000 O   0  0
   16.1380   -4.5910    0.0000 O   0  0
   16.1380   -1.2910    0.0000 O   0  0
   17.5670   -2.1160    0.0000 O   0  0
   17.5670   -3.7660    0.0000 O   0  0
   14.7090   -2.1160    0.0000 O   0  0
   13.9950   -5.8290    0.0000 C   0  0
   13.9950   -6.6540    0.0000 C   0  0  1  0  0  0
   13.2800   -7.0660    0.0000 C   0  0
   14.7090   -5.4160    0.0000 O   0  0
   12.5660   -6.6540    0.0000 O   0  0
   14.7090   -4.5910    0.0000 P   0  0
   13.8840   -4.5910    0.0000 O   0  0
   15.5340   -4.5910    0.0000 O   0  0
   14.7090   -7.0660    0.0000 O   0  0
   16.8530   -0.8790    0.0000 P   0  0
   17.2650   -1.5930    0.0000 O   0  0
   16.4400   -0.1640    0.0000 O   0  0
   17.5670   -0.4660    0.0000 O   0  0
    6.1360   -0.4660    0.0000 C   0  0
    6.8500   -0.8790    0.0000 C   0  0
    7.5640   -0.4660    0.0000 C   0  0
    8.2790   -0.8790    0.0000 C   0  0
    8.2790   -1.7040    0.0000 C   0  0
    8.9930   -2.1160    0.0000 C   0  0
    8.9930   -2.9410    0.0000 C   0  0
    8.2790   -3.3540    0.0000 C   0  0
    8.2790   -4.1790    0.0000 C   0  0
    7.5640   -4.5910    0.0000 C   0  0
    6.8500   -4.1790    0.0000 C   0  0
    6.1360   -4.5910    0.0000 C   0  0
    6.1360   -5.4160    0.0000 C   0  0
    6.8500   -5.8290    0.0000 C   0  0
    6.8500   -6.6540    0.0000 C   0  0
    7.5640   -7.0660    0.0000 C   0  0
    8.2790   -6.6540    0.0000 C   0  0
    8.9930   -7.0660    0.0000 C   0  0
    9.7080   -6.6540    0.0000 C   0  0
   10.4220   -7.0660    0.0000 C   0  0
   11.1370   -6.6540    0.0000 C   0  0
   11.8510   -7.0660    0.0000 C   0  0
   11.8510   -7.8910    0.0000 O   0  0
   26.1410   -7.0660    0.0000 C   0  0
   25.4260   -6.6540    0.0000 C   0  0
   24.7120   -7.0660    0.0000 C   0  0
   23.9970   -6.6540    0.0000 C   0  0
   23.2830   -7.0660    0.0000 C   0  0
   22.5680   -6.6540    0.0000 C   0  0
   21.8540   -7.0660    0.0000 C   0  0
   21.1390   -6.6540    0.0000 C   0  0
   20.4250   -7.0660    0.0000 C   0  0
   19.7100   -6.6540    0.0000 C   0  0
   18.9960   -7.0660    0.0000 C   0  0
   18.2820   -6.6540    0.0000 C   0  0
   17.5670   -7.0660    0.0000 C   0  0
   16.8530   -6.6540    0.0000 C   0  0
   16.1380   -7.0660    0.0000 C   0  0
   15.4240   -6.6540    0.0000 C   0  0
   15.4240   -5.8290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB10030

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16686

> <Molecular_Formula>
C47H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.507814

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   13.5400   -3.0370    0.0000 C   0  0  1  0  0  0
   14.2540   -3.4490    0.0000 C   0  0
   14.9690   -3.0370    0.0000 C   0  0
   14.9690   -2.2120    0.0000 C   0  0
   14.2540   -1.7990    0.0000 C   0  0  2  0  0  0
   13.5400   -2.2120    0.0000 C   0  0
   12.8260   -3.4490    0.0000 O   0  0
   14.2540   -4.2740    0.0000 O   0  0
   14.2540   -0.9740    0.0000 O   0  0
   15.6830   -1.7990    0.0000 O   0  0
   15.6830   -3.4490    0.0000 O   0  0
   12.8260   -1.7990    0.0000 O   0  0
   12.1110   -5.5120    0.0000 C   0  0
   12.1110   -6.3370    0.0000 C   0  0  1  0  0  0
   11.3970   -6.7490    0.0000 C   0  0
   12.8260   -5.0990    0.0000 O   0  0
   10.6820   -6.3370    0.0000 O   0  0
   12.8260   -4.2740    0.0000 P   0  0
   12.0000   -4.2740    0.0000 O   0  0
   13.6500   -4.2740    0.0000 O   0  0
   12.8260   -6.7490    0.0000 O   0  0
   14.9690   -0.5620    0.0000 P   0  0
   15.3810   -1.2760    0.0000 O   0  0
   14.5560    0.1530    0.0000 O   0  0
   15.6830   -0.1490    0.0000 O   0  0
   16.3980   -2.2120    0.0000 P   0  0
   15.9850   -2.9260    0.0000 O   0  0
   16.8100   -1.4970    0.0000 O   0  0
   17.1120   -2.6240    0.0000 O   0  0
   -0.7490   -6.3370    0.0000 C   0  0
   -0.0350   -6.7490    0.0000 C   0  0
    0.6800   -6.3370    0.0000 C   0  0
    1.3940   -6.7490    0.0000 C   0  0
    2.1080   -6.3370    0.0000 C   0  0
    2.8230   -6.7490    0.0000 C   0  0
    3.5370   -6.3370    0.0000 C   0  0
    4.2520   -6.7490    0.0000 C   0  0
    4.9660   -6.3370    0.0000 C   0  0
    5.6810   -6.7490    0.0000 C   0  0
    6.3950   -6.3370    0.0000 C   0  0
    7.1100   -6.7490    0.0000 C   0  0
    7.8240   -6.3370    0.0000 C   0  0
    8.5390   -6.7490    0.0000 C   0  0
    9.2530   -6.3370    0.0000 C   0  0
    9.9680   -6.7490    0.0000 C   0  0
    9.9680   -7.5740    0.0000 O   0  0
   24.2570   -6.7490    0.0000 C   0  0
   23.5430   -6.3370    0.0000 C   0  0
   22.8280   -6.7490    0.0000 C   0  0
   22.1140   -6.3370    0.0000 C   0  0
   21.3990   -6.7490    0.0000 C   0  0
   20.6850   -6.3370    0.0000 C   0  0
   19.9700   -6.7490    0.0000 C   0  0
   19.2560   -6.3370    0.0000 C   0  0
   18.5410   -6.7490    0.0000 C   0  0
   17.8270   -6.3370    0.0000 C   0  0
   17.1120   -6.7490    0.0000 C   0  0
   16.3980   -6.3370    0.0000 C   0  0
   15.6830   -6.7490    0.0000 C   0  0
   14.9690   -6.3370    0.0000 C   0  0
   14.2540   -6.7490    0.0000 C   0  0
   13.5400   -6.3370    0.0000 C   0  0
   13.5400   -5.5120    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP2(16:0/16:0)

> <Source_Id>
HMDB10032

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16687

> <Molecular_Formula>
C41H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.458496

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   34.2150  -10.2360    0.0000 C   0  0  1  0  0  0
   33.5000   -9.8240    0.0000 C   0  0
   32.7860  -10.2360    0.0000 C   0  0
   32.7860  -11.0610    0.0000 C   0  0
   33.5000  -11.4740    0.0000 C   0  0  2  0  0  0
   34.2150  -11.0610    0.0000 C   0  0
   34.9300   -9.8240    0.0000 O   0  0
   33.5000   -8.9990    0.0000 O   0  0
   33.5000  -12.2990    0.0000 O   0  0
   32.0720  -11.4740    0.0000 O   0  0
   32.0720   -9.8240    0.0000 O   0  0
   34.9300  -11.4740    0.0000 O   0  0
   35.6440   -7.7610    0.0000 C   0  0
   35.6440   -6.9360    0.0000 C   0  0  1  0  0  0
   34.9300   -6.5240    0.0000 C   0  0
   34.9300   -8.1740    0.0000 O   0  0
   34.2150   -6.9360    0.0000 O   0  0
   34.9300   -8.9990    0.0000 P   0  0
   35.7540   -8.9990    0.0000 O   0  0
   34.1040   -8.9990    0.0000 O   0  0
   36.3580   -6.5240    0.0000 O   0  0
   32.7860  -12.7110    0.0000 P   0  0
   32.3740  -11.9970    0.0000 O   0  0
   33.1990  -13.4260    0.0000 O   0  0
   32.0720  -13.1240    0.0000 O   0  0
   31.3570  -11.0610    0.0000 P   0  0
   31.7700  -10.3470    0.0000 O   0  0
   30.9450  -11.7760    0.0000 O   0  0
   30.6430  -10.6490    0.0000 O   0  0
   22.7840   -6.9360    0.0000 C   0  0
   23.4980   -6.5240    0.0000 C   0  0
   24.2120   -6.9360    0.0000 C   0  0
   24.9270   -6.5240    0.0000 C   0  0
   25.6410   -6.9360    0.0000 C   0  0
   26.3560   -6.5240    0.0000 C   0  0
   27.0700   -6.9360    0.0000 C   0  0
   27.7850   -6.5240    0.0000 C   0  0
   28.4990   -6.9360    0.0000 C   0  0
   29.2140   -6.5240    0.0000 C   0  0
   29.9280   -6.9360    0.0000 C   0  0
   30.6430   -6.5240    0.0000 C   0  0
   31.3570   -6.9360    0.0000 C   0  0
   32.0720   -6.5240    0.0000 C   0  0
   32.7860   -6.9360    0.0000 C   0  0
   33.5000   -6.5240    0.0000 C   0  0
   33.5000   -5.6990    0.0000 O   0  0
   41.3600   -2.8110    0.0000 C   0  0
   42.0740   -3.2240    0.0000 C   0  0
   42.0740   -4.0490    0.0000 C   0  0
   42.7890   -4.4610    0.0000 C   0  0
   42.7890   -5.2860    0.0000 C   0  0
   43.5030   -5.6990    0.0000 C   0  0
   43.5030   -6.5240    0.0000 C   0  0
   42.7890   -6.9360    0.0000 C   0  0
   42.0740   -6.5240    0.0000 C   0  0
   41.3600   -6.9360    0.0000 C   0  0
   40.6450   -6.5240    0.0000 C   0  0
   39.9310   -6.9360    0.0000 C   0  0
   39.2160   -6.5240    0.0000 C   0  0
   38.5020   -6.9360    0.0000 C   0  0
   37.7870   -6.5240    0.0000 C   0  0
   37.0730   -6.9360    0.0000 C   0  0
   37.0730   -7.7610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP2(16:0/16:1(9Z))

> <Source_Id>
HMDB10033

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16688

> <Molecular_Formula>
C41H79O19P3

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.442846

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   34.3100  -10.2750    0.0000 C   0  0  1  0  0  0
   33.5960   -9.8620    0.0000 C   0  0
   32.8810  -10.2750    0.0000 C   0  0
   32.8810  -11.1000    0.0000 C   0  0
   33.5960  -11.5120    0.0000 C   0  0  2  0  0  0
   34.3100  -11.1000    0.0000 C   0  0
   35.0240   -9.8620    0.0000 O   0  0
   33.5960   -9.0380    0.0000 O   0  0
   33.5960  -12.3380    0.0000 O   0  0
   32.1670  -11.5120    0.0000 O   0  0
   32.1670   -9.8620    0.0000 O   0  0
   35.0240  -11.5120    0.0000 O   0  0
   35.7390   -7.8000    0.0000 C   0  0
   35.7390   -6.9750    0.0000 C   0  0  1  0  0  0
   35.0240   -6.5620    0.0000 C   0  0
   35.0240   -8.2120    0.0000 O   0  0
   34.3100   -6.9750    0.0000 O   0  0
   35.0240   -9.0380    0.0000 P   0  0
   35.8500   -9.0380    0.0000 O   0  0
   34.2000   -9.0380    0.0000 O   0  0
   36.4540   -6.5620    0.0000 O   0  0
   32.8810  -12.7500    0.0000 P   0  0
   32.4690  -12.0360    0.0000 O   0  0
   33.2940  -13.4640    0.0000 O   0  0
   32.1670  -13.1620    0.0000 O   0  0
   31.4520  -11.1000    0.0000 P   0  0
   31.8650  -10.3860    0.0000 O   0  0
   31.0400  -11.8140    0.0000 O   0  0
   30.7380  -10.6880    0.0000 O   0  0
   22.8780   -6.9750    0.0000 C   0  0
   23.5930   -6.5620    0.0000 C   0  0
   24.3080   -6.9750    0.0000 C   0  0
   25.0220   -6.5620    0.0000 C   0  0
   25.7360   -6.9750    0.0000 C   0  0
   26.4510   -6.5620    0.0000 C   0  0
   27.1650   -6.9750    0.0000 C   0  0
   27.8800   -6.5620    0.0000 C   0  0
   28.5940   -6.9750    0.0000 C   0  0
   29.3090   -6.5620    0.0000 C   0  0
   30.0230   -6.9750    0.0000 C   0  0
   30.7380   -6.5620    0.0000 C   0  0
   31.4520   -6.9750    0.0000 C   0  0
   32.1670   -6.5620    0.0000 C   0  0
   32.8810   -6.9750    0.0000 C   0  0
   33.5960   -6.5620    0.0000 C   0  0
   33.5960   -5.7380    0.0000 O   0  0
   42.1690   -4.0880    0.0000 C   0  0
   42.8840   -4.5000    0.0000 C   0  0
   43.5980   -4.0880    0.0000 C   0  0
   44.3130   -4.5000    0.0000 C   0  0
   44.3130   -5.3250    0.0000 C   0  0
   43.5980   -5.7380    0.0000 C   0  0
   43.5980   -6.5620    0.0000 C   0  0
   42.8840   -6.9750    0.0000 C   0  0
   42.1690   -6.5620    0.0000 C   0  0
   41.4550   -6.9750    0.0000 C   0  0
   40.7400   -6.5620    0.0000 C   0  0
   40.0260   -6.9750    0.0000 C   0  0
   39.3110   -6.5620    0.0000 C   0  0
   38.5970   -6.9750    0.0000 C   0  0
   37.8820   -6.5620    0.0000 C   0  0
   37.1680   -6.9750    0.0000 C   0  0
   37.1680   -7.8000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP2(16:0/16:2(9Z,12Z))

> <Source_Id>
HMDB10034

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16689

> <Molecular_Formula>
C41H77O19P3

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.427196

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   12.8130   -3.0160    0.0000 C   0  0  1  0  0  0
   13.5280   -3.4280    0.0000 C   0  0
   14.2420   -3.0160    0.0000 C   0  0
   14.2420   -2.1910    0.0000 C   0  0
   13.5280   -1.7780    0.0000 C   0  0  2  0  0  0
   12.8130   -2.1910    0.0000 C   0  0
   12.0980   -3.4280    0.0000 O   0  0
   13.5280   -4.2530    0.0000 O   0  0
   13.5280   -0.9530    0.0000 O   0  0
   14.9560   -1.7780    0.0000 O   0  0
   14.9560   -3.4280    0.0000 O   0  0
   12.0980   -1.7780    0.0000 O   0  0
   11.3840   -5.4910    0.0000 C   0  0
   11.3840   -6.3160    0.0000 C   0  0  1  0  0  0
   10.6700   -6.7280    0.0000 C   0  0
   12.0980   -5.0780    0.0000 O   0  0
    9.9550   -6.3160    0.0000 O   0  0
   12.0980   -4.2530    0.0000 P   0  0
   11.2740   -4.2530    0.0000 O   0  0
   12.9240   -4.2530    0.0000 O   0  0
   12.0980   -6.7280    0.0000 O   0  0
   14.2420   -0.5410    0.0000 P   0  0
   14.6540   -1.2550    0.0000 O   0  0
   13.8290    0.1740    0.0000 O   0  0
   14.9560   -0.1280    0.0000 O   0  0
   15.6710   -2.1910    0.0000 P   0  0
   15.2580   -2.9050    0.0000 O   0  0
   16.0830   -1.4760    0.0000 O   0  0
   16.3850   -2.6030    0.0000 O   0  0
   -1.4760   -6.3160    0.0000 C   0  0
   -0.7620   -6.7280    0.0000 C   0  0
   -0.0480   -6.3160    0.0000 C   0  0
    0.6670   -6.7280    0.0000 C   0  0
    1.3820   -6.3160    0.0000 C   0  0
    2.0960   -6.7280    0.0000 C   0  0
    2.8100   -6.3160    0.0000 C   0  0
    3.5250   -6.7280    0.0000 C   0  0
    4.2390   -6.3160    0.0000 C   0  0
    4.9540   -6.7280    0.0000 C   0  0
    5.6680   -6.3160    0.0000 C   0  0
    6.3830   -6.7280    0.0000 C   0  0
    7.0970   -6.3160    0.0000 C   0  0
    7.8120   -6.7280    0.0000 C   0  0
    8.5260   -6.3160    0.0000 C   0  0
    9.2410   -6.7280    0.0000 C   0  0
    9.2410   -7.5530    0.0000 O   0  0
   24.9590   -6.7280    0.0000 C   0  0
   24.2440   -6.3160    0.0000 C   0  0
   23.5300   -6.7280    0.0000 C   0  0
   22.8160   -6.3160    0.0000 C   0  0
   22.1010   -6.7280    0.0000 C   0  0
   21.3870   -6.3160    0.0000 C   0  0
   20.6720   -6.7280    0.0000 C   0  0
   19.9580   -6.3160    0.0000 C   0  0
   19.2430   -6.7280    0.0000 C   0  0
   18.5290   -6.3160    0.0000 C   0  0
   17.8140   -6.7280    0.0000 C   0  0
   17.1000   -6.3160    0.0000 C   0  0
   16.3850   -6.7280    0.0000 C   0  0
   15.6710   -6.3160    0.0000 C   0  0
   14.9560   -6.7280    0.0000 C   0  0
   14.2420   -6.3160    0.0000 C   0  0
   13.5280   -6.7280    0.0000 C   0  0
   12.8130   -6.3160    0.0000 C   0  0
   12.8130   -5.4910    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:0/18:0)

> <Source_Id>
HMDB10035

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16690

> <Molecular_Formula>
C43H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.489796

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   34.3120  -10.2220    0.0000 C   0  0  1  0  0  0
   33.5980   -9.8100    0.0000 C   0  0
   32.8830  -10.2220    0.0000 C   0  0
   32.8830  -11.0470    0.0000 C   0  0
   33.5980  -11.4600    0.0000 C   0  0  2  0  0  0
   34.3120  -11.0470    0.0000 C   0  0
   35.0260   -9.8100    0.0000 O   0  0
   33.5980   -8.9840    0.0000 O   0  0
   33.5980  -12.2840    0.0000 O   0  0
   32.1690  -11.4600    0.0000 O   0  0
   32.1690   -9.8100    0.0000 O   0  0
   35.0260  -11.4600    0.0000 O   0  0
   35.7410   -7.7470    0.0000 C   0  0
   35.7410   -6.9220    0.0000 C   0  0  1  0  0  0
   35.0260   -6.5100    0.0000 C   0  0
   35.0260   -8.1590    0.0000 O   0  0
   34.3120   -6.9220    0.0000 O   0  0
   35.0260   -8.9840    0.0000 P   0  0
   35.8520   -8.9840    0.0000 O   0  0
   34.2020   -8.9840    0.0000 O   0  0
   36.4560   -6.5100    0.0000 O   0  0
   32.8830  -12.6970    0.0000 P   0  0
   32.4710  -11.9820    0.0000 O   0  0
   33.2960  -13.4120    0.0000 O   0  0
   32.1690  -13.1100    0.0000 O   0  0
   31.4540  -11.0470    0.0000 P   0  0
   31.8670  -10.3320    0.0000 O   0  0
   31.0420  -11.7620    0.0000 O   0  0
   30.7400  -10.6340    0.0000 O   0  0
   22.8800   -6.9220    0.0000 C   0  0
   23.5950   -6.5100    0.0000 C   0  0
   24.3100   -6.9220    0.0000 C   0  0
   25.0240   -6.5100    0.0000 C   0  0
   25.7380   -6.9220    0.0000 C   0  0
   26.4530   -6.5100    0.0000 C   0  0
   27.1670   -6.9220    0.0000 C   0  0
   27.8820   -6.5100    0.0000 C   0  0
   28.5960   -6.9220    0.0000 C   0  0
   29.3110   -6.5100    0.0000 C   0  0
   30.0250   -6.9220    0.0000 C   0  0
   30.7400   -6.5100    0.0000 C   0  0
   31.4540   -6.9220    0.0000 C   0  0
   32.1690   -6.5100    0.0000 C   0  0
   32.8830   -6.9220    0.0000 C   0  0
   33.5980   -6.5100    0.0000 C   0  0
   33.5980   -5.6840    0.0000 O   0  0
   42.8860   -2.7970    0.0000 C   0  0
   43.6000   -3.2100    0.0000 C   0  0
   43.6000   -4.0350    0.0000 C   0  0
   44.3150   -4.4470    0.0000 C   0  0
   44.3150   -5.2720    0.0000 C   0  0
   45.0290   -5.6840    0.0000 C   0  0
   45.0290   -6.5100    0.0000 C   0  0
   44.3150   -6.9220    0.0000 C   0  0
   43.6000   -6.5100    0.0000 C   0  0
   42.8860   -6.9220    0.0000 C   0  0
   42.1710   -6.5100    0.0000 C   0  0
   41.4570   -6.9220    0.0000 C   0  0
   40.7420   -6.5100    0.0000 C   0  0
   40.0280   -6.9220    0.0000 C   0  0
   39.3130   -6.5100    0.0000 C   0  0
   38.5990   -6.9220    0.0000 C   0  0
   37.8840   -6.5100    0.0000 C   0  0
   37.1700   -6.9220    0.0000 C   0  0
   37.1700   -7.7470    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:0/18:1(11Z))

> <Source_Id>
HMDB10036

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16691

> <Molecular_Formula>
C43H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   34.0740  -10.0720    0.0000 C   0  0  1  0  0  0
   33.3590   -9.6600    0.0000 C   0  0
   32.6450  -10.0720    0.0000 C   0  0
   32.6450  -10.8970    0.0000 C   0  0
   33.3590  -11.3100    0.0000 C   0  0  2  0  0  0
   34.0740  -10.8970    0.0000 C   0  0
   34.7880   -9.6600    0.0000 O   0  0
   33.3590   -8.8340    0.0000 O   0  0
   33.3590  -12.1340    0.0000 O   0  0
   31.9300  -11.3100    0.0000 O   0  0
   31.9300   -9.6600    0.0000 O   0  0
   34.7880  -11.3100    0.0000 O   0  0
   35.5030   -7.5970    0.0000 C   0  0
   35.5030   -6.7720    0.0000 C   0  0  1  0  0  0
   34.7880   -6.3600    0.0000 C   0  0
   34.7880   -8.0090    0.0000 O   0  0
   34.0740   -6.7720    0.0000 O   0  0
   34.7880   -8.8340    0.0000 P   0  0
   35.6130   -8.8340    0.0000 O   0  0
   33.9630   -8.8340    0.0000 O   0  0
   36.2170   -6.3600    0.0000 O   0  0
   32.6450  -12.5470    0.0000 P   0  0
   32.2320  -11.8320    0.0000 O   0  0
   33.0580  -13.2620    0.0000 O   0  0
   31.9300  -12.9600    0.0000 O   0  0
   31.2160  -10.8970    0.0000 P   0  0
   31.6280  -10.1820    0.0000 O   0  0
   30.8040  -11.6120    0.0000 O   0  0
   30.5020  -10.4840    0.0000 O   0  0
   22.6420   -6.7720    0.0000 C   0  0
   23.3570   -6.3600    0.0000 C   0  0
   24.0710   -6.7720    0.0000 C   0  0
   24.7860   -6.3600    0.0000 C   0  0
   25.5000   -6.7720    0.0000 C   0  0
   26.2150   -6.3600    0.0000 C   0  0
   26.9290   -6.7720    0.0000 C   0  0
   27.6440   -6.3600    0.0000 C   0  0
   28.3580   -6.7720    0.0000 C   0  0
   29.0730   -6.3600    0.0000 C   0  0
   29.7870   -6.7720    0.0000 C   0  0
   30.5020   -6.3600    0.0000 C   0  0
   31.2160   -6.7720    0.0000 C   0  0
   31.9300   -6.3600    0.0000 C   0  0
   32.6450   -6.7720    0.0000 C   0  0
   33.3590   -6.3600    0.0000 C   0  0
   33.3590   -5.5340    0.0000 O   0  0
   40.5040   -1.4100    0.0000 C   0  0
   41.2190   -1.8220    0.0000 C   0  0
   41.2190   -2.6470    0.0000 C   0  0
   41.9330   -3.0600    0.0000 C   0  0
   41.9330   -3.8840    0.0000 C   0  0
   42.6480   -4.2970    0.0000 C   0  0
   42.6480   -5.1220    0.0000 C   0  0
   43.3620   -5.5340    0.0000 C   0  0
   43.3620   -6.3600    0.0000 C   0  0
   42.6480   -6.7720    0.0000 C   0  0
   41.9330   -6.3600    0.0000 C   0  0
   41.2190   -6.7720    0.0000 C   0  0
   40.5040   -6.3600    0.0000 C   0  0
   39.7900   -6.7720    0.0000 C   0  0
   39.0750   -6.3600    0.0000 C   0  0
   38.3610   -6.7720    0.0000 C   0  0
   37.6460   -6.3600    0.0000 C   0  0
   36.9320   -6.7720    0.0000 C   0  0
   36.9320   -7.5970    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:0/18:1(9Z))

> <Source_Id>
HMDB10037

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16692

> <Molecular_Formula>
C43H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   34.1600  -10.1840    0.0000 C   0  0  1  0  0  0
   33.4460   -9.7720    0.0000 C   0  0
   32.7320  -10.1840    0.0000 C   0  0
   32.7320  -11.0100    0.0000 C   0  0
   33.4460  -11.4220    0.0000 C   0  0  2  0  0  0
   34.1600  -11.0100    0.0000 C   0  0
   34.8750   -9.7720    0.0000 O   0  0
   33.4460   -8.9470    0.0000 O   0  0
   33.4460  -12.2470    0.0000 O   0  0
   32.0170  -11.4220    0.0000 O   0  0
   32.0170   -9.7720    0.0000 O   0  0
   34.8750  -11.4220    0.0000 O   0  0
   35.5900   -7.7100    0.0000 C   0  0
   35.5900   -6.8840    0.0000 C   0  0  1  0  0  0
   34.8750   -6.4720    0.0000 C   0  0
   34.8750   -8.1220    0.0000 O   0  0
   34.1600   -6.8840    0.0000 O   0  0
   34.8750   -8.9470    0.0000 P   0  0
   35.7000   -8.9470    0.0000 O   0  0
   34.0500   -8.9470    0.0000 O   0  0
   36.3040   -6.4720    0.0000 O   0  0
   32.7320  -12.6600    0.0000 P   0  0
   32.3190  -11.9450    0.0000 O   0  0
   33.1440  -13.3740    0.0000 O   0  0
   32.0170  -13.0720    0.0000 O   0  0
   31.3030  -11.0100    0.0000 P   0  0
   31.7150  -10.2950    0.0000 O   0  0
   30.8900  -11.7240    0.0000 O   0  0
   30.5880  -10.5970    0.0000 O   0  0
   22.7290   -6.8840    0.0000 C   0  0
   23.4440   -6.4720    0.0000 C   0  0
   24.1580   -6.8840    0.0000 C   0  0
   24.8720   -6.4720    0.0000 C   0  0
   25.5870   -6.8840    0.0000 C   0  0
   26.3010   -6.4720    0.0000 C   0  0
   27.0160   -6.8840    0.0000 C   0  0
   27.7300   -6.4720    0.0000 C   0  0
   28.4450   -6.8840    0.0000 C   0  0
   29.1590   -6.4720    0.0000 C   0  0
   29.8740   -6.8840    0.0000 C   0  0
   30.5880   -6.4720    0.0000 C   0  0
   31.3030   -6.8840    0.0000 C   0  0
   32.0170   -6.4720    0.0000 C   0  0
   32.7320   -6.8840    0.0000 C   0  0
   33.4460   -6.4720    0.0000 C   0  0
   33.4460   -5.6470    0.0000 O   0  0
   40.5910   -3.9970    0.0000 C   0  0
   41.3050   -4.4100    0.0000 C   0  0
   42.0200   -3.9970    0.0000 C   0  0
   42.7340   -4.4100    0.0000 C   0  0
   43.4490   -3.9970    0.0000 C   0  0
   44.1630   -4.4100    0.0000 C   0  0
   44.1630   -5.2340    0.0000 C   0  0
   43.4490   -5.6470    0.0000 C   0  0
   43.4490   -6.4720    0.0000 C   0  0
   42.7340   -6.8840    0.0000 C   0  0
   42.0200   -6.4720    0.0000 C   0  0
   41.3050   -6.8840    0.0000 C   0  0
   40.5910   -6.4720    0.0000 C   0  0
   39.8760   -6.8840    0.0000 C   0  0
   39.1620   -6.4720    0.0000 C   0  0
   38.4470   -6.8840    0.0000 C   0  0
   37.7330   -6.4720    0.0000 C   0  0
   37.0180   -6.8840    0.0000 C   0  0
   37.0180   -7.7100    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:0/18:2(9Z,12Z))

> <Source_Id>
HMDB10038

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16693

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   36.4580  -10.0630    0.0000 C   0  0  1  0  0  0
   35.7440   -9.6510    0.0000 C   0  0
   35.0300  -10.0630    0.0000 C   0  0
   35.0300  -10.8880    0.0000 C   0  0
   35.7440  -11.3010    0.0000 C   0  0  2  0  0  0
   36.4580  -10.8880    0.0000 C   0  0
   37.1730   -9.6510    0.0000 O   0  0
   35.7440   -8.8260    0.0000 O   0  0
   35.7440  -12.1260    0.0000 O   0  0
   34.3150  -11.3010    0.0000 O   0  0
   34.3150   -9.6510    0.0000 O   0  0
   37.1730  -11.3010    0.0000 O   0  0
   37.8870   -7.5880    0.0000 C   0  0
   37.8870   -6.7630    0.0000 C   0  0  1  0  0  0
   37.1730   -6.3510    0.0000 C   0  0
   37.1730   -8.0010    0.0000 O   0  0
   36.4580   -6.7630    0.0000 O   0  0
   37.1730   -8.8260    0.0000 P   0  0
   37.9980   -8.8260    0.0000 O   0  0
   36.3480   -8.8260    0.0000 O   0  0
   38.6020   -6.3510    0.0000 O   0  0
   35.0300  -12.5380    0.0000 P   0  0
   34.6170  -11.8240    0.0000 O   0  0
   35.4420  -13.2530    0.0000 O   0  0
   34.3150  -12.9510    0.0000 O   0  0
   33.6000  -10.8880    0.0000 P   0  0
   34.0130  -10.1740    0.0000 O   0  0
   33.1880  -11.6030    0.0000 O   0  0
   32.8860  -10.4760    0.0000 O   0  0
   25.0270   -6.7630    0.0000 C   0  0
   25.7410   -6.3510    0.0000 C   0  0
   26.4560   -6.7630    0.0000 C   0  0
   27.1700   -6.3510    0.0000 C   0  0
   27.8850   -6.7630    0.0000 C   0  0
   28.5990   -6.3510    0.0000 C   0  0
   29.3140   -6.7630    0.0000 C   0  0
   30.0280   -6.3510    0.0000 C   0  0
   30.7430   -6.7630    0.0000 C   0  0
   31.4570   -6.3510    0.0000 C   0  0
   32.1720   -6.7630    0.0000 C   0  0
   32.8860   -6.3510    0.0000 C   0  0
   33.6000   -6.7630    0.0000 C   0  0
   34.3150   -6.3510    0.0000 C   0  0
   35.0300   -6.7630    0.0000 C   0  0
   35.7440   -6.3510    0.0000 C   0  0
   35.7440   -5.5260    0.0000 O   0  0
   44.3180   -1.4010    0.0000 C   0  0
   45.0320   -1.8130    0.0000 C   0  0
   45.0320   -2.6380    0.0000 C   0  0
   45.7470   -3.0510    0.0000 C   0  0
   45.7470   -3.8760    0.0000 C   0  0
   46.4610   -4.2880    0.0000 C   0  0
   46.4610   -5.1130    0.0000 C   0  0
   47.1760   -5.5260    0.0000 C   0  0
   47.1760   -6.3510    0.0000 C   0  0
   46.4610   -6.7630    0.0000 C   0  0
   45.7470   -6.3510    0.0000 C   0  0
   45.0320   -6.7630    0.0000 C   0  0
   44.3180   -6.3510    0.0000 C   0  0
   43.6030   -6.7630    0.0000 C   0  0
   42.8890   -6.3510    0.0000 C   0  0
   42.1740   -6.7630    0.0000 C   0  0
   41.4600   -6.3510    0.0000 C   0  0
   40.7450   -6.7630    0.0000 C   0  0
   40.0310   -6.3510    0.0000 C   0  0
   39.3160   -6.7630    0.0000 C   0  0
   39.3160   -7.5880    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(16:0/20:1(11Z))

> <Source_Id>
HMDB10039

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
16694

> <Molecular_Formula>
C45H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.505446

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   36.5420  -10.1720    0.0000 C   0  0  1  0  0  0
   35.8280   -9.7600    0.0000 C   0  0
   35.1140  -10.1720    0.0000 C   0  0
   35.1140  -10.9970    0.0000 C   0  0
   35.8280  -11.4100    0.0000 C   0  0  2  0  0  0
   36.5420  -10.9970    0.0000 C   0  0
   37.2570   -9.7600    0.0000 O   0  0
   35.8280   -8.9350    0.0000 O   0  0
   35.8280  -12.2350    0.0000 O   0  0
   34.3990  -11.4100    0.0000 O   0  0
   34.3990   -9.7600    0.0000 O   0  0
   37.2570  -11.4100    0.0000 O   0  0
   37.9710   -7.6970    0.0000 C   0  0
   37.9710   -6.8720    0.0000 C   0  0  1  0  0  0
   37.2570   -6.4600    0.0000 C   0  0
   37.2570   -8.1100    0.0000 O   0  0
   36.5420   -6.8720    0.0000 O   0  0
   37.2570   -8.9350    0.0000 P   0  0
   38.0820   -8.9350    0.0000 O   0  0
   36.4320   -8.9350    0.0000 O   0  0
   38.6860   -6.4600    0.0000 O   0  0
   35.1140  -12.6470    0.0000 P   0  0
   34.7010  -11.9330    0.0000 O   0  0
   35.5260  -13.3620    0.0000 O   0  0
   34.3990  -13.0600    0.0000 O   0  0
   33.6850  -10.9970    0.0000 P   0  0
   34.0970  -10.2830    0.0000 O   0  0
   33.2720  -11.7120    0.0000 O   0  0
   32.9700  -10.5850    0.0000 O   0  0
   25.1110   -6.8720    0.0000 C   0  0
   25.8250   -6.4600    0.0000 C   0  0
   26.5400   -6.8720    0.0000 C   0  0
   27.2540   -6.4600    0.0000 C   0  0
   27.9690   -6.8720    0.0000 C   0  0
   28.6830   -6.4600    0.0000 C   0  0
   29.3980   -6.8720    0.0000 C   0  0
   30.1120   -6.4600    0.0000 C   0  0
   30.8270   -6.8720    0.0000 C   0  0
   31.5410   -6.4600    0.0000 C   0  0
   32.2560   -6.8720    0.0000 C   0  0
   32.9700   -6.4600    0.0000 C   0  0
   33.6850   -6.8720    0.0000 C   0  0
   34.3990   -6.4600    0.0000 C   0  0
   35.1140   -6.8720    0.0000 C   0  0
   35.8280   -6.4600    0.0000 C   0  0
   35.8280   -5.6350    0.0000 O   0  0
   44.4020   -3.9850    0.0000 C   0  0
   45.1160   -4.3970    0.0000 C   0  0
   45.8310   -3.9850    0.0000 C   0  0
   46.5450   -4.3970    0.0000 C   0  0
   47.2600   -3.9850    0.0000 C   0  0
   47.9740   -4.3970    0.0000 C   0  0
   47.9740   -5.2220    0.0000 C   0  0
   47.2600   -5.6350    0.0000 C   0  0
   47.2600   -6.4600    0.0000 C   0  0
   46.5450   -6.8720    0.0000 C   0  0
   45.8310   -6.4600    0.0000 C   0  0
   45.1160   -6.8720    0.0000 C   0  0
   44.4020   -6.4600    0.0000 C   0  0
   43.6870   -6.8720    0.0000 C   0  0
   42.9730   -6.4600    0.0000 C   0  0
   42.2580   -6.8720    0.0000 C   0  0
   41.5440   -6.4600    0.0000 C   0  0
   40.8290   -6.8720    0.0000 C   0  0
   40.1150   -6.4600    0.0000 C   0  0
   39.4000   -6.8720    0.0000 C   0  0
   39.4000   -7.6970    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(16:0/20:2(11Z,14Z))

> <Source_Id>
HMDB10040

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16695

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   35.5760   -9.5600    0.0000 C   0  0  1  0  0  0
   34.8610   -9.1470    0.0000 C   0  0
   34.1470   -9.5600    0.0000 C   0  0
   34.1470  -10.3850    0.0000 C   0  0
   34.8610  -10.7970    0.0000 C   0  0  2  0  0  0
   35.5760  -10.3850    0.0000 C   0  0
   36.2900   -9.1470    0.0000 O   0  0
   34.8610   -8.3220    0.0000 O   0  0
   34.8610  -11.6220    0.0000 O   0  0
   33.4320  -10.7970    0.0000 O   0  0
   33.4320   -9.1470    0.0000 O   0  0
   36.2900  -10.7970    0.0000 O   0  0
   37.0050   -7.0850    0.0000 C   0  0
   37.0050   -6.2600    0.0000 C   0  0  1  0  0  0
   36.2900   -5.8470    0.0000 C   0  0
   36.2900   -7.4970    0.0000 O   0  0
   35.5760   -6.2600    0.0000 O   0  0
   36.2900   -8.3220    0.0000 P   0  0
   37.1150   -8.3220    0.0000 O   0  0
   35.4650   -8.3220    0.0000 O   0  0
   37.7190   -5.8470    0.0000 O   0  0
   34.1470  -12.0350    0.0000 P   0  0
   33.7340  -11.3200    0.0000 O   0  0
   34.5590  -12.7490    0.0000 O   0  0
   33.4320  -12.4470    0.0000 O   0  0
   32.7180  -10.3850    0.0000 P   0  0
   33.1300   -9.6700    0.0000 O   0  0
   32.3060  -11.0990    0.0000 O   0  0
   32.0040   -9.9720    0.0000 O   0  0
   24.1440   -6.2600    0.0000 C   0  0
   24.8590   -5.8470    0.0000 C   0  0
   25.5730   -6.2600    0.0000 C   0  0
   26.2880   -5.8470    0.0000 C   0  0
   27.0020   -6.2600    0.0000 C   0  0
   27.7170   -5.8470    0.0000 C   0  0
   28.4310   -6.2600    0.0000 C   0  0
   29.1460   -5.8470    0.0000 C   0  0
   29.8600   -6.2600    0.0000 C   0  0
   30.5750   -5.8470    0.0000 C   0  0
   31.2890   -6.2600    0.0000 C   0  0
   32.0040   -5.8470    0.0000 C   0  0
   32.7180   -6.2600    0.0000 C   0  0
   33.4320   -5.8470    0.0000 C   0  0
   34.1470   -6.2600    0.0000 C   0  0
   34.8610   -5.8470    0.0000 C   0  0
   34.8610   -5.0220    0.0000 O   0  0
   37.7190    1.5780    0.0000 C   0  0
   38.4340    1.1650    0.0000 C   0  0
   38.4340    0.3400    0.0000 C   0  0
   39.1480   -0.0720    0.0000 C   0  0
   39.1480   -0.8970    0.0000 C   0  0
   39.8630   -1.3100    0.0000 C   0  0
   39.8630   -2.1350    0.0000 C   0  0
   40.5770   -2.5470    0.0000 C   0  0
   41.2920   -2.1350    0.0000 C   0  0
   42.0060   -2.5470    0.0000 C   0  0
   42.0060   -3.3720    0.0000 C   0  0
   42.7210   -3.7850    0.0000 C   0  0
   42.7210   -4.6100    0.0000 C   0  0
   42.0060   -5.0220    0.0000 C   0  0
   42.0060   -5.8470    0.0000 C   0  0
   41.2920   -6.2600    0.0000 C   0  0
   40.5770   -5.8470    0.0000 C   0  0
   39.8630   -6.2600    0.0000 C   0  0
   39.1480   -5.8470    0.0000 C   0  0
   38.4340   -6.2600    0.0000 C   0  0
   38.4340   -7.0850    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(16:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10041

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16696

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.1610   -3.3720    0.0000 C   0  0  1  0  0  0
   15.8750   -3.7850    0.0000 C   0  0
   16.5900   -3.3720    0.0000 C   0  0
   16.5900   -2.5470    0.0000 C   0  0
   15.8750   -2.1350    0.0000 C   0  0  2  0  0  0
   15.1610   -2.5470    0.0000 C   0  0
   14.4460   -3.7850    0.0000 O   0  0
   15.8750   -4.6100    0.0000 O   0  0
   15.8750   -1.3100    0.0000 O   0  0
   17.3040   -2.1350    0.0000 O   0  0
   17.3040   -3.7850    0.0000 O   0  0
   14.4460   -2.1350    0.0000 O   0  0
   13.7320   -5.8470    0.0000 C   0  0
   13.7320   -6.6720    0.0000 C   0  0  1  0  0  0
   13.0180   -7.0850    0.0000 C   0  0
   14.4460   -5.4350    0.0000 O   0  0
   12.3030   -6.6720    0.0000 O   0  0
   14.4460   -4.6100    0.0000 P   0  0
   13.6210   -4.6100    0.0000 O   0  0
   15.2710   -4.6100    0.0000 O   0  0
   14.4460   -7.0850    0.0000 O   0  0
   16.5900   -0.8970    0.0000 P   0  0
   17.0020   -1.6120    0.0000 O   0  0
   16.1770   -0.1830    0.0000 O   0  0
   17.3040   -0.4850    0.0000 O   0  0
   18.0190   -2.5470    0.0000 P   0  0
   17.6060   -3.2620    0.0000 O   0  0
   18.4310   -1.8330    0.0000 O   0  0
   18.7330   -2.9600    0.0000 O   0  0
    0.8720   -6.6720    0.0000 C   0  0
    1.5860   -7.0850    0.0000 C   0  0
    2.3000   -6.6720    0.0000 C   0  0
    3.0150   -7.0850    0.0000 C   0  0
    3.7290   -6.6720    0.0000 C   0  0
    4.4440   -7.0850    0.0000 C   0  0
    5.1580   -6.6720    0.0000 C   0  0
    5.8730   -7.0850    0.0000 C   0  0
    6.5870   -6.6720    0.0000 C   0  0
    7.3020   -7.0850    0.0000 C   0  0
    8.0160   -6.6720    0.0000 C   0  0
    8.7310   -7.0850    0.0000 C   0  0
    9.4450   -6.6720    0.0000 C   0  0
   10.1600   -7.0850    0.0000 C   0  0
   10.8740   -6.6720    0.0000 C   0  0
   11.5880   -7.0850    0.0000 C   0  0
   11.5880   -7.9100    0.0000 O   0  0
   18.0190   -5.8470    0.0000 C   0  0
   18.7330   -5.4350    0.0000 C   0  0
   18.7330   -4.6100    0.0000 C   0  0
   19.4480   -4.1970    0.0000 C   0  0
   19.4480   -3.3720    0.0000 C   0  0
   20.1620   -2.9600    0.0000 C   0  0
   20.8770   -3.3720    0.0000 C   0  0
   20.8770   -4.1970    0.0000 C   0  0
   21.5910   -4.6100    0.0000 C   0  0
   21.5910   -5.4350    0.0000 C   0  0
   20.8770   -5.8470    0.0000 C   0  0
   20.8770   -6.6720    0.0000 C   0  0
   20.1620   -7.0850    0.0000 C   0  0
   19.4480   -6.6720    0.0000 C   0  0
   18.7330   -7.0850    0.0000 C   0  0
   18.0190   -6.6720    0.0000 C   0  0
   17.3040   -7.0850    0.0000 C   0  0
   16.5900   -6.6720    0.0000 C   0  0
   15.8750   -7.0850    0.0000 C   0  0
   15.1610   -6.6720    0.0000 C   0  0
   15.1610   -5.8470    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(16:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10042

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16697

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   35.6810   -9.9240    0.0000 C   0  0  1  0  0  0
   34.9660   -9.5110    0.0000 C   0  0
   34.2520   -9.9240    0.0000 C   0  0
   34.2520  -10.7490    0.0000 C   0  0
   34.9660  -11.1610    0.0000 C   0  0  2  0  0  0
   35.6810  -10.7490    0.0000 C   0  0
   36.3950   -9.5110    0.0000 O   0  0
   34.9660   -8.6860    0.0000 O   0  0
   34.9660  -11.9860    0.0000 O   0  0
   33.5380  -11.1610    0.0000 O   0  0
   33.5380   -9.5110    0.0000 O   0  0
   36.3950  -11.1610    0.0000 O   0  0
   37.1100   -7.4490    0.0000 C   0  0
   37.1100   -6.6240    0.0000 C   0  0  1  0  0  0
   36.3950   -6.2110    0.0000 C   0  0
   36.3950   -7.8610    0.0000 O   0  0
   35.6810   -6.6240    0.0000 O   0  0
   36.3950   -8.6860    0.0000 P   0  0
   37.2200   -8.6860    0.0000 O   0  0
   35.5700   -8.6860    0.0000 O   0  0
   37.8240   -6.2110    0.0000 O   0  0
   34.2520  -12.3990    0.0000 P   0  0
   33.8400  -11.6840    0.0000 O   0  0
   34.6640  -13.1130    0.0000 O   0  0
   33.5380  -12.8110    0.0000 O   0  0
   32.8230  -10.7490    0.0000 P   0  0
   33.2360  -10.0340    0.0000 O   0  0
   32.4100  -11.4630    0.0000 O   0  0
   32.1090  -10.3360    0.0000 O   0  0
   24.2490   -6.6240    0.0000 C   0  0
   24.9640   -6.2110    0.0000 C   0  0
   25.6780   -6.6240    0.0000 C   0  0
   26.3930   -6.2110    0.0000 C   0  0
   27.1070   -6.6240    0.0000 C   0  0
   27.8220   -6.2110    0.0000 C   0  0
   28.5360   -6.6240    0.0000 C   0  0
   29.2510   -6.2110    0.0000 C   0  0
   29.9650   -6.6240    0.0000 C   0  0
   30.6800   -6.2110    0.0000 C   0  0
   31.3940   -6.6240    0.0000 C   0  0
   32.1090   -6.2110    0.0000 C   0  0
   32.8230   -6.6240    0.0000 C   0  0
   33.5380   -6.2110    0.0000 C   0  0
   34.2520   -6.6240    0.0000 C   0  0
   34.9660   -6.2110    0.0000 C   0  0
   34.9660   -5.3860    0.0000 O   0  0
   41.3970   -4.9740    0.0000 C   0  0
   40.6820   -5.3860    0.0000 C   0  0
   39.9680   -4.9740    0.0000 C   0  0
   39.9680   -4.1490    0.0000 C   0  0
   39.2530   -3.7360    0.0000 C   0  0
   39.2530   -2.9110    0.0000 C   0  0
   39.9680   -2.4990    0.0000 C   0  0
   40.6820   -2.9110    0.0000 C   0  0
   41.3970   -2.4990    0.0000 C   0  0
   42.1110   -2.9110    0.0000 C   0  0
   42.1110   -3.7360    0.0000 C   0  0
   42.8260   -4.1490    0.0000 C   0  0
   42.8260   -4.9740    0.0000 C   0  0
   42.1110   -5.3860    0.0000 C   0  0
   42.1110   -6.2110    0.0000 C   0  0
   41.3970   -6.6240    0.0000 C   0  0
   40.6820   -6.2110    0.0000 C   0  0
   39.9680   -6.6240    0.0000 C   0  0
   39.2530   -6.2110    0.0000 C   0  0
   38.5390   -6.6240    0.0000 C   0  0
   38.5390   -7.4490    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(16:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10043

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16698

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.7830   -2.8560    0.0000 C   0  0  1  0  0  0
   15.4970   -3.2690    0.0000 C   0  0
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   16.2120   -2.0310    0.0000 C   0  0
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   14.7830   -2.0310    0.0000 C   0  0
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   14.0680   -1.6190    0.0000 O   0  0
   13.3540   -5.3320    0.0000 C   0  0
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   12.6390   -6.5690    0.0000 C   0  0
   14.0680   -4.9190    0.0000 O   0  0
   11.9250   -6.1560    0.0000 O   0  0
   14.0680   -4.0940    0.0000 P   0  0
   13.2430   -4.0940    0.0000 O   0  0
   14.8930   -4.0940    0.0000 O   0  0
   14.0680   -6.5690    0.0000 O   0  0
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   15.7990    0.3330    0.0000 O   0  0
   16.9260    0.0310    0.0000 O   0  0
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   18.0530   -1.3170    0.0000 O   0  0
   18.3550   -2.4440    0.0000 O   0  0
    0.4930   -6.1560    0.0000 C   0  0
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    4.0660   -6.5690    0.0000 C   0  0
    4.7800   -6.1560    0.0000 C   0  0
    5.4940   -6.5690    0.0000 C   0  0
    6.2090   -6.1560    0.0000 C   0  0
    6.9240   -6.5690    0.0000 C   0  0
    7.6380   -6.1560    0.0000 C   0  0
    8.3520   -6.5690    0.0000 C   0  0
    9.0670   -6.1560    0.0000 C   0  0
    9.7810   -6.5690    0.0000 C   0  0
   10.4960   -6.1560    0.0000 C   0  0
   11.2100   -6.5690    0.0000 C   0  0
   11.2100   -7.3940    0.0000 O   0  0
   24.0710   -9.0440    0.0000 C   0  0
   23.3560   -8.6320    0.0000 C   0  0
   22.6420   -9.0440    0.0000 C   0  0
   21.9270   -8.6320    0.0000 C   0  0
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   21.2130   -7.3940    0.0000 C   0  0
   21.2130   -6.5690    0.0000 C   0  0
   21.9270   -6.1560    0.0000 C   0  0
   21.9270   -5.3320    0.0000 C   0  0
   21.2130   -4.9190    0.0000 C   0  0
   20.4980   -5.3320    0.0000 C   0  0
   20.4980   -6.1560    0.0000 C   0  0
   19.7840   -6.5690    0.0000 C   0  0
   19.0700   -6.1560    0.0000 C   0  0
   18.3550   -6.5690    0.0000 C   0  0
   17.6400   -6.1560    0.0000 C   0  0
   16.9260   -6.5690    0.0000 C   0  0
   16.2120   -6.1560    0.0000 C   0  0
   15.4970   -6.5690    0.0000 C   0  0
   14.7830   -6.1560    0.0000 C   0  0
   14.7830   -5.3320    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 47 48  1  0
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 49 50  2  0
 50 51  1  0
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 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(16:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10044

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16699

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   36.6330  -10.1610    0.0000 C   0  0  1  0  0  0
   35.9180   -9.7480    0.0000 C   0  0
   35.2040  -10.1610    0.0000 C   0  0
   35.2040  -10.9860    0.0000 C   0  0
   35.9180  -11.3980    0.0000 C   0  0  2  0  0  0
   36.6330  -10.9860    0.0000 C   0  0
   37.3470   -9.7480    0.0000 O   0  0
   35.9180   -8.9230    0.0000 O   0  0
   35.9180  -12.2230    0.0000 O   0  0
   34.4890  -11.3980    0.0000 O   0  0
   34.4890   -9.7480    0.0000 O   0  0
   37.3470  -11.3980    0.0000 O   0  0
   38.0620   -7.6860    0.0000 C   0  0
   38.0620   -6.8610    0.0000 C   0  0  1  0  0  0
   37.3470   -6.4480    0.0000 C   0  0
   37.3470   -8.0980    0.0000 O   0  0
   36.6330   -6.8610    0.0000 O   0  0
   37.3470   -8.9230    0.0000 P   0  0
   38.1720   -8.9230    0.0000 O   0  0
   36.5220   -8.9230    0.0000 O   0  0
   38.7760   -6.4480    0.0000 O   0  0
   35.2040  -12.6360    0.0000 P   0  0
   34.7910  -11.9210    0.0000 O   0  0
   35.6160  -13.3500    0.0000 O   0  0
   34.4890  -13.0480    0.0000 O   0  0
   33.7750  -10.9860    0.0000 P   0  0
   34.1870  -10.2710    0.0000 O   0  0
   33.3620  -11.7000    0.0000 O   0  0
   33.0600  -10.5730    0.0000 O   0  0
   25.2010   -6.8610    0.0000 C   0  0
   25.9160   -6.4480    0.0000 C   0  0
   26.6300   -6.8610    0.0000 C   0  0
   27.3450   -6.4480    0.0000 C   0  0
   28.0590   -6.8610    0.0000 C   0  0
   28.7740   -6.4480    0.0000 C   0  0
   29.4880   -6.8610    0.0000 C   0  0
   30.2030   -6.4480    0.0000 C   0  0
   30.9170   -6.8610    0.0000 C   0  0
   31.6320   -6.4480    0.0000 C   0  0
   32.3460   -6.8610    0.0000 C   0  0
   33.0600   -6.4480    0.0000 C   0  0
   33.7750   -6.8610    0.0000 C   0  0
   34.4890   -6.4480    0.0000 C   0  0
   35.2040   -6.8610    0.0000 C   0  0
   35.9180   -6.4480    0.0000 C   0  0
   35.9180   -5.6230    0.0000 O   0  0
   45.9210   -3.9730    0.0000 C   0  0
   46.6350   -4.3860    0.0000 C   0  0
   47.3500   -3.9730    0.0000 C   0  0
   48.0640   -4.3860    0.0000 C   0  0
   48.7790   -3.9730    0.0000 C   0  0
   49.4930   -4.3860    0.0000 C   0  0
   49.4930   -5.2110    0.0000 C   0  0
   48.7790   -5.6230    0.0000 C   0  0
   48.7790   -6.4480    0.0000 C   0  0
   48.0640   -6.8610    0.0000 C   0  0
   47.3500   -6.4480    0.0000 C   0  0
   46.6350   -6.8610    0.0000 C   0  0
   45.9210   -6.4480    0.0000 C   0  0
   45.2060   -6.8610    0.0000 C   0  0
   44.4920   -6.4480    0.0000 C   0  0
   43.7780   -6.8610    0.0000 C   0  0
   43.0630   -6.4480    0.0000 C   0  0
   42.3490   -6.8610    0.0000 C   0  0
   41.6340   -6.4480    0.0000 C   0  0
   40.9200   -6.8610    0.0000 C   0  0
   40.2050   -6.4480    0.0000 C   0  0
   39.4910   -6.8610    0.0000 C   0  0
   39.4910   -7.6860    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:0/22:2(13Z,16Z))

> <Source_Id>
HMDB10045

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16700

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.8280   -3.3430    0.0000 C   0  0  1  0  0  0
   15.5430   -3.7550    0.0000 C   0  0
   16.2570   -3.3430    0.0000 C   0  0
   16.2570   -2.5180    0.0000 C   0  0
   15.5430   -2.1050    0.0000 C   0  0  2  0  0  0
   14.8280   -2.5180    0.0000 C   0  0
   14.1140   -3.7550    0.0000 O   0  0
   15.5430   -4.5800    0.0000 O   0  0
   15.5430   -1.2800    0.0000 O   0  0
   16.9720   -2.1050    0.0000 O   0  0
   16.9720   -3.7550    0.0000 O   0  0
   14.1140   -2.1050    0.0000 O   0  0
   13.3990   -5.8180    0.0000 C   0  0
   13.3990   -6.6430    0.0000 C   0  0  1  0  0  0
   12.6850   -7.0550    0.0000 C   0  0
   14.1140   -5.4050    0.0000 O   0  0
   11.9700   -6.6430    0.0000 O   0  0
   14.1140   -4.5800    0.0000 P   0  0
   13.2890   -4.5800    0.0000 O   0  0
   14.9390   -4.5800    0.0000 O   0  0
   14.1140   -7.0550    0.0000 O   0  0
   16.2570   -0.8680    0.0000 P   0  0
   16.6700   -1.5820    0.0000 O   0  0
   15.8450   -0.1530    0.0000 O   0  0
   16.9720   -0.4550    0.0000 O   0  0
   17.6860   -2.5180    0.0000 P   0  0
   17.2740   -3.2320    0.0000 O   0  0
   18.0980   -1.8030    0.0000 O   0  0
   18.4000   -2.9300    0.0000 O   0  0
    0.5390   -6.6430    0.0000 C   0  0
    1.2530   -7.0550    0.0000 C   0  0
    1.9680   -6.6430    0.0000 C   0  0
    2.6820   -7.0550    0.0000 C   0  0
    3.3970   -6.6430    0.0000 C   0  0
    4.1110   -7.0550    0.0000 C   0  0
    4.8260   -6.6430    0.0000 C   0  0
    5.5400   -7.0550    0.0000 C   0  0
    6.2540   -6.6430    0.0000 C   0  0
    6.9690   -7.0550    0.0000 C   0  0
    7.6830   -6.6430    0.0000 C   0  0
    8.3980   -7.0550    0.0000 C   0  0
    9.1120   -6.6430    0.0000 C   0  0
    9.8270   -7.0550    0.0000 C   0  0
   10.5410   -6.6430    0.0000 C   0  0
   11.2560   -7.0550    0.0000 C   0  0
   11.2560   -7.8800    0.0000 O   0  0
   19.1150   -5.8180    0.0000 C   0  0
   19.8290   -5.4050    0.0000 C   0  0
   19.8290   -4.5800    0.0000 C   0  0
   20.5440   -4.1680    0.0000 C   0  0
   20.5440   -3.3430    0.0000 C   0  0
   21.2580   -2.9300    0.0000 C   0  0
   21.9730   -3.3430    0.0000 C   0  0
   21.9730   -4.1680    0.0000 C   0  0
   22.6870   -4.5800    0.0000 C   0  0
   22.6870   -5.4050    0.0000 C   0  0
   21.9730   -5.8180    0.0000 C   0  0
   21.9730   -6.6430    0.0000 C   0  0
   21.2580   -7.0550    0.0000 C   0  0
   20.5440   -6.6430    0.0000 C   0  0
   19.8290   -7.0550    0.0000 C   0  0
   19.1150   -6.6430    0.0000 C   0  0
   18.4000   -7.0550    0.0000 C   0  0
   17.6860   -6.6430    0.0000 C   0  0
   16.9720   -7.0550    0.0000 C   0  0
   16.2570   -6.6430    0.0000 C   0  0
   15.5430   -7.0550    0.0000 C   0  0
   14.8280   -6.6430    0.0000 C   0  0
   14.8280   -5.8180    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:0/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB10046

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16701

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.8690   -3.4080    0.0000 C   0  0  1  0  0  0
   15.5830   -3.8200    0.0000 C   0  0
   16.2980   -3.4080    0.0000 C   0  0
   16.2980   -2.5830    0.0000 C   0  0
   15.5830   -2.1700    0.0000 C   0  0  2  0  0  0
   14.8690   -2.5830    0.0000 C   0  0
   14.1540   -3.8200    0.0000 O   0  0
   15.5830   -4.6450    0.0000 O   0  0
   15.5830   -1.3450    0.0000 O   0  0
   17.0120   -2.1700    0.0000 O   0  0
   17.0120   -3.8200    0.0000 O   0  0
   14.1540   -2.1700    0.0000 O   0  0
   13.4400   -5.8830    0.0000 C   0  0
   13.4400   -6.7080    0.0000 C   0  0  1  0  0  0
   12.7260   -7.1200    0.0000 C   0  0
   14.1540   -5.4700    0.0000 O   0  0
   12.0110   -6.7080    0.0000 O   0  0
   14.1540   -4.6450    0.0000 P   0  0
   13.3300   -4.6450    0.0000 O   0  0
   14.9800   -4.6450    0.0000 O   0  0
   14.1540   -7.1200    0.0000 O   0  0
   16.2980   -0.9330    0.0000 P   0  0
   16.7100   -1.6470    0.0000 O   0  0
   15.8850   -0.2180    0.0000 O   0  0
   17.0120   -0.5200    0.0000 O   0  0
   17.7270   -2.5830    0.0000 P   0  0
   17.3140   -3.2970    0.0000 O   0  0
   18.1390   -1.8680    0.0000 O   0  0
   18.4410   -2.9950    0.0000 O   0  0
    0.5800   -6.7080    0.0000 C   0  0
    1.2940   -7.1200    0.0000 C   0  0
    2.0090   -6.7080    0.0000 C   0  0
    2.7230   -7.1200    0.0000 C   0  0
    3.4370   -6.7080    0.0000 C   0  0
    4.1520   -7.1200    0.0000 C   0  0
    4.8660   -6.7080    0.0000 C   0  0
    5.5810   -7.1200    0.0000 C   0  0
    6.2950   -6.7080    0.0000 C   0  0
    7.0100   -7.1200    0.0000 C   0  0
    7.7240   -6.7080    0.0000 C   0  0
    8.4390   -7.1200    0.0000 C   0  0
    9.1530   -6.7080    0.0000 C   0  0
    9.8680   -7.1200    0.0000 C   0  0
   10.5820   -6.7080    0.0000 C   0  0
   11.2970   -7.1200    0.0000 C   0  0
   11.2970   -7.9450    0.0000 O   0  0
   18.4410   -4.6450    0.0000 C   0  0
   19.1560   -4.2330    0.0000 C   0  0
   19.1560   -3.4080    0.0000 C   0  0
   19.8700   -2.9950    0.0000 C   0  0
   20.5850   -3.4080    0.0000 C   0  0
   21.2990   -2.9950    0.0000 C   0  0
   22.0140   -3.4080    0.0000 C   0  0
   22.0140   -4.2330    0.0000 C   0  0
   22.7280   -4.6450    0.0000 C   0  0
   22.7280   -5.4700    0.0000 C   0  0
   22.0140   -5.8830    0.0000 C   0  0
   22.0140   -6.7080    0.0000 C   0  0
   21.2990   -7.1200    0.0000 C   0  0
   20.5850   -6.7080    0.0000 C   0  0
   19.8700   -7.1200    0.0000 C   0  0
   19.1560   -6.7080    0.0000 C   0  0
   18.4410   -7.1200    0.0000 C   0  0
   17.7270   -6.7080    0.0000 C   0  0
   17.0120   -7.1200    0.0000 C   0  0
   16.2980   -6.7080    0.0000 C   0  0
   15.5830   -7.1200    0.0000 C   0  0
   14.8690   -6.7080    0.0000 C   0  0
   14.8690   -5.8830    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:0/22:4(10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10047

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/22:4(10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16702

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   36.2930   -9.9190    0.0000 C   0  0  1  0  0  0
   35.5780   -9.5070    0.0000 C   0  0
   34.8640   -9.9190    0.0000 C   0  0
   34.8640  -10.7440    0.0000 C   0  0
   35.5780  -11.1570    0.0000 C   0  0  2  0  0  0
   36.2930  -10.7440    0.0000 C   0  0
   37.0070   -9.5070    0.0000 O   0  0
   35.5780   -8.6820    0.0000 O   0  0
   35.5780  -11.9820    0.0000 O   0  0
   34.1500  -11.1570    0.0000 O   0  0
   34.1500   -9.5070    0.0000 O   0  0
   37.0070  -11.1570    0.0000 O   0  0
   37.7220   -7.4440    0.0000 C   0  0
   37.7220   -6.6190    0.0000 C   0  0  1  0  0  0
   37.0070   -6.2070    0.0000 C   0  0
   37.0070   -7.8570    0.0000 O   0  0
   36.2930   -6.6190    0.0000 O   0  0
   37.0070   -8.6820    0.0000 P   0  0
   37.8320   -8.6820    0.0000 O   0  0
   36.1820   -8.6820    0.0000 O   0  0
   38.4360   -6.2070    0.0000 O   0  0
   34.8640  -12.3940    0.0000 P   0  0
   34.4510  -11.6800    0.0000 O   0  0
   35.2760  -13.1090    0.0000 O   0  0
   34.1500  -12.8070    0.0000 O   0  0
   33.4350  -10.7440    0.0000 P   0  0
   33.8480  -10.0300    0.0000 O   0  0
   33.0220  -11.4590    0.0000 O   0  0
   32.7200  -10.3320    0.0000 O   0  0
   24.8610   -6.6190    0.0000 C   0  0
   25.5760   -6.2070    0.0000 C   0  0
   26.2900   -6.6190    0.0000 C   0  0
   27.0050   -6.2070    0.0000 C   0  0
   27.7190   -6.6190    0.0000 C   0  0
   28.4340   -6.2070    0.0000 C   0  0
   29.1480   -6.6190    0.0000 C   0  0
   29.8630   -6.2070    0.0000 C   0  0
   30.5770   -6.6190    0.0000 C   0  0
   31.2920   -6.2070    0.0000 C   0  0
   32.0060   -6.6190    0.0000 C   0  0
   32.7200   -6.2070    0.0000 C   0  0
   33.4350   -6.6190    0.0000 C   0  0
   34.1500   -6.2070    0.0000 C   0  0
   34.8640   -6.6190    0.0000 C   0  0
   35.5780   -6.2070    0.0000 C   0  0
   35.5780   -5.3820    0.0000 O   0  0
   43.4380   -4.9690    0.0000 C   0  0
   42.7230   -5.3820    0.0000 C   0  0
   42.0090   -4.9690    0.0000 C   0  0
   42.0090   -4.1440    0.0000 C   0  0
   41.2940   -3.7320    0.0000 C   0  0
   41.2940   -2.9070    0.0000 C   0  0
   42.0090   -2.4940    0.0000 C   0  0
   42.7230   -2.9070    0.0000 C   0  0
   43.4380   -2.4940    0.0000 C   0  0
   44.1520   -2.9070    0.0000 C   0  0
   44.1520   -3.7320    0.0000 C   0  0
   44.8660   -4.1440    0.0000 C   0  0
   44.8660   -4.9690    0.0000 C   0  0
   44.1520   -5.3820    0.0000 C   0  0
   44.1520   -6.2070    0.0000 C   0  0
   43.4380   -6.6190    0.0000 C   0  0
   42.7230   -6.2070    0.0000 C   0  0
   42.0090   -6.6190    0.0000 C   0  0
   41.2940   -6.2070    0.0000 C   0  0
   40.5800   -6.6190    0.0000 C   0  0
   39.8650   -6.2070    0.0000 C   0  0
   39.1510   -6.6190    0.0000 C   0  0
   39.1510   -7.4440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10048

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16703

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.1650   -2.8600    0.0000 C   0  0  1  0  0  0
   15.8790   -3.2720    0.0000 C   0  0
   16.5940   -2.8600    0.0000 C   0  0
   16.5940   -2.0340    0.0000 C   0  0
   15.8790   -1.6220    0.0000 C   0  0  2  0  0  0
   15.1650   -2.0340    0.0000 C   0  0
   14.4500   -3.2720    0.0000 O   0  0
   15.8790   -4.0970    0.0000 O   0  0
   15.8790   -0.7970    0.0000 O   0  0
   17.3080   -1.6220    0.0000 O   0  0
   17.3080   -3.2720    0.0000 O   0  0
   14.4500   -1.6220    0.0000 O   0  0
   13.7360   -5.3340    0.0000 C   0  0
   13.7360   -6.1600    0.0000 C   0  0  1  0  0  0
   13.0220   -6.5720    0.0000 C   0  0
   14.4500   -4.9220    0.0000 O   0  0
   12.3070   -6.1600    0.0000 O   0  0
   14.4500   -4.0970    0.0000 P   0  0
   13.6260   -4.0970    0.0000 O   0  0
   15.2760   -4.0970    0.0000 O   0  0
   14.4500   -6.5720    0.0000 O   0  0
   16.5940   -0.3840    0.0000 P   0  0
   17.0060   -1.0990    0.0000 O   0  0
   16.1810    0.3300    0.0000 O   0  0
   17.3080    0.0280    0.0000 O   0  0
   18.0230   -2.0340    0.0000 P   0  0
   17.6100   -2.7490    0.0000 O   0  0
   18.4350   -1.3200    0.0000 O   0  0
   18.7370   -2.4470    0.0000 O   0  0
    0.8760   -6.1600    0.0000 C   0  0
    1.5900   -6.5720    0.0000 C   0  0
    2.3040   -6.1600    0.0000 C   0  0
    3.0190   -6.5720    0.0000 C   0  0
    3.7330   -6.1600    0.0000 C   0  0
    4.4480   -6.5720    0.0000 C   0  0
    5.1620   -6.1600    0.0000 C   0  0
    5.8770   -6.5720    0.0000 C   0  0
    6.5910   -6.1600    0.0000 C   0  0
    7.3060   -6.5720    0.0000 C   0  0
    8.0200   -6.1600    0.0000 C   0  0
    8.7350   -6.5720    0.0000 C   0  0
    9.4490   -6.1600    0.0000 C   0  0
   10.1640   -6.5720    0.0000 C   0  0
   10.8780   -6.1600    0.0000 C   0  0
   11.5930   -6.5720    0.0000 C   0  0
   11.5930   -7.3970    0.0000 O   0  0
   23.0240   -4.0970    0.0000 C   0  0
   23.0240   -4.9220    0.0000 C   0  0
   22.3100   -5.3340    0.0000 C   0  0
   21.5950   -4.9220    0.0000 C   0  0
   20.8810   -5.3340    0.0000 C   0  0
   20.1660   -4.9220    0.0000 C   0  0
   19.4520   -5.3340    0.0000 C   0  0
   19.4520   -6.1600    0.0000 C   0  0
   20.1660   -6.5720    0.0000 C   0  0
   20.1660   -7.3970    0.0000 C   0  0
   19.4520   -7.8100    0.0000 C   0  0
   19.4520   -8.6340    0.0000 C   0  0
   18.7370   -9.0470    0.0000 C   0  0
   18.0230   -8.6340    0.0000 C   0  0
   17.3080   -9.0470    0.0000 C   0  0
   16.5940   -8.6340    0.0000 C   0  0
   16.5940   -7.8100    0.0000 C   0  0
   17.3080   -7.3970    0.0000 C   0  0
   17.3080   -6.5720    0.0000 C   0  0
   16.5940   -6.1600    0.0000 C   0  0
   15.8790   -6.5720    0.0000 C   0  0
   15.1650   -6.1600    0.0000 C   0  0
   15.1650   -5.3340    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10049

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16704

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   36.2110   -9.9250    0.0000 C   0  0  1  0  0  0
   35.4970   -9.5130    0.0000 C   0  0
   34.7820   -9.9250    0.0000 C   0  0
   34.7820  -10.7500    0.0000 C   0  0
   35.4970  -11.1630    0.0000 C   0  0  2  0  0  0
   36.2110  -10.7500    0.0000 C   0  0
   36.9260   -9.5130    0.0000 O   0  0
   35.4970   -8.6880    0.0000 O   0  0
   35.4970  -11.9880    0.0000 O   0  0
   34.0680  -11.1630    0.0000 O   0  0
   34.0680   -9.5130    0.0000 O   0  0
   36.9260  -11.1630    0.0000 O   0  0
   37.6400   -7.4500    0.0000 C   0  0
   37.6400   -6.6250    0.0000 C   0  0  1  0  0  0
   36.9260   -6.2130    0.0000 C   0  0
   36.9260   -7.8630    0.0000 O   0  0
   36.2110   -6.6250    0.0000 O   0  0
   36.9260   -8.6880    0.0000 P   0  0
   37.7510   -8.6880    0.0000 O   0  0
   36.1010   -8.6880    0.0000 O   0  0
   38.3550   -6.2130    0.0000 O   0  0
   34.7820  -12.4000    0.0000 P   0  0
   34.3700  -11.6860    0.0000 O   0  0
   35.1950  -13.1150    0.0000 O   0  0
   34.0680  -12.8130    0.0000 O   0  0
   33.3530  -10.7500    0.0000 P   0  0
   33.7660  -10.0360    0.0000 O   0  0
   32.9410  -11.4650    0.0000 O   0  0
   32.6390  -10.3380    0.0000 O   0  0
   24.7800   -6.6250    0.0000 C   0  0
   25.4940   -6.2130    0.0000 C   0  0
   26.2090   -6.6250    0.0000 C   0  0
   26.9230   -6.2130    0.0000 C   0  0
   27.6380   -6.6250    0.0000 C   0  0
   28.3520   -6.2130    0.0000 C   0  0
   29.0660   -6.6250    0.0000 C   0  0
   29.7810   -6.2130    0.0000 C   0  0
   30.4950   -6.6250    0.0000 C   0  0
   31.2100   -6.2130    0.0000 C   0  0
   31.9240   -6.6250    0.0000 C   0  0
   32.6390   -6.2130    0.0000 C   0  0
   33.3530   -6.6250    0.0000 C   0  0
   34.0680   -6.2130    0.0000 C   0  0
   34.7820   -6.6250    0.0000 C   0  0
   35.4970   -6.2130    0.0000 C   0  0
   35.4970   -5.3880    0.0000 O   0  0
   41.9270   -4.9750    0.0000 C   0  0
   41.2120   -5.3880    0.0000 C   0  0
   40.4980   -4.9750    0.0000 C   0  0
   40.4980   -4.1500    0.0000 C   0  0
   41.2120   -3.7380    0.0000 C   0  0
   41.2120   -2.9130    0.0000 C   0  0
   41.9270   -2.5000    0.0000 C   0  0
   42.6420   -2.9130    0.0000 C   0  0
   43.3560   -2.5000    0.0000 C   0  0
   44.0700   -2.9130    0.0000 C   0  0
   44.0700   -3.7380    0.0000 C   0  0
   44.7850   -4.1500    0.0000 C   0  0
   44.7850   -4.9750    0.0000 C   0  0
   44.0700   -5.3880    0.0000 C   0  0
   44.0700   -6.2130    0.0000 C   0  0
   43.3560   -6.6250    0.0000 C   0  0
   42.6420   -6.2130    0.0000 C   0  0
   41.9270   -6.6250    0.0000 C   0  0
   41.2120   -6.2130    0.0000 C   0  0
   40.4980   -6.6250    0.0000 C   0  0
   39.7840   -6.2130    0.0000 C   0  0
   39.0690   -6.6250    0.0000 C   0  0
   39.0690   -7.4500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10050

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16705

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   15.7760   -2.8950    0.0000 C   0  0  1  0  0  0
   16.4910   -3.3070    0.0000 C   0  0
   17.2050   -2.8950    0.0000 C   0  0
   17.2050   -2.0700    0.0000 C   0  0
   16.4910   -1.6570    0.0000 C   0  0  2  0  0  0
   15.7760   -2.0700    0.0000 C   0  0
   15.0620   -3.3070    0.0000 O   0  0
   16.4910   -4.1320    0.0000 O   0  0
   16.4910   -0.8320    0.0000 O   0  0
   17.9200   -1.6570    0.0000 O   0  0
   17.9200   -3.3070    0.0000 O   0  0
   15.0620   -1.6570    0.0000 O   0  0
   14.3470   -5.3700    0.0000 C   0  0
   14.3470   -6.1950    0.0000 C   0  0  1  0  0  0
   13.6330   -6.6070    0.0000 C   0  0
   15.0620   -4.9570    0.0000 O   0  0
   12.9180   -6.1950    0.0000 O   0  0
   15.0620   -4.1320    0.0000 P   0  0
   14.2370   -4.1320    0.0000 O   0  0
   15.8870   -4.1320    0.0000 O   0  0
   15.0620   -6.6070    0.0000 O   0  0
   17.2050   -0.4200    0.0000 P   0  0
   17.6180   -1.1340    0.0000 O   0  0
   16.7930    0.2940    0.0000 O   0  0
   17.9200   -0.0070    0.0000 O   0  0
   18.6340   -2.0700    0.0000 P   0  0
   18.2220   -2.7840    0.0000 O   0  0
   19.0460   -1.3560    0.0000 O   0  0
   19.3480   -2.4820    0.0000 O   0  0
   10.7750   -7.4320    0.0000 C   0  0
   10.0600   -7.8450    0.0000 C   0  0
    9.3460   -7.4320    0.0000 C   0  0
    8.6310   -7.8450    0.0000 C   0  0
    7.9170   -7.4320    0.0000 C   0  0
    7.2020   -7.8450    0.0000 C   0  0
    6.4880   -7.4320    0.0000 C   0  0
    6.4880   -6.6070    0.0000 C   0  0
    7.2020   -6.1950    0.0000 C   0  0
    7.9170   -6.6070    0.0000 C   0  0
    8.6310   -6.1950    0.0000 C   0  0
    9.3460   -6.6070    0.0000 C   0  0
   10.0600   -6.1950    0.0000 C   0  0
   10.7750   -6.6070    0.0000 C   0  0
   11.4890   -6.1950    0.0000 C   0  0
   12.2040   -6.6070    0.0000 C   0  0
   12.2040   -7.4320    0.0000 O   0  0
   26.4930   -6.6070    0.0000 C   0  0
   25.7790   -6.1950    0.0000 C   0  0
   25.0640   -6.6070    0.0000 C   0  0
   24.3500   -6.1950    0.0000 C   0  0
   23.6350   -6.6070    0.0000 C   0  0
   22.9210   -6.1950    0.0000 C   0  0
   22.2060   -6.6070    0.0000 C   0  0
   21.4920   -6.1950    0.0000 C   0  0
   20.7770   -6.6070    0.0000 C   0  0
   20.0630   -6.1950    0.0000 C   0  0
   19.3480   -6.6070    0.0000 C   0  0
   18.6340   -6.1950    0.0000 C   0  0
   17.9200   -6.6070    0.0000 C   0  0
   17.2050   -6.1950    0.0000 C   0  0
   16.4910   -6.6070    0.0000 C   0  0
   15.7760   -6.1950    0.0000 C   0  0
   15.7760   -5.3700    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP2(16:1(9Z)/16:0)

> <Source_Id>
HMDB10051

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16706

> <Molecular_Formula>
C41H79O19P3

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.442846

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   25.9020  -10.4620    0.0000 C   0  0  1  0  0  0
   25.1870  -10.0490    0.0000 C   0  0
   24.4730  -10.4620    0.0000 C   0  0
   24.4730  -11.2870    0.0000 C   0  0
   25.1870  -11.6990    0.0000 C   0  0  2  0  0  0
   25.9020  -11.2870    0.0000 C   0  0
   26.6160  -10.0490    0.0000 O   0  0
   25.1870   -9.2240    0.0000 O   0  0
   25.1870  -12.5240    0.0000 O   0  0
   23.7580  -11.6990    0.0000 O   0  0
   23.7580  -10.0490    0.0000 O   0  0
   26.6160  -11.6990    0.0000 O   0  0
   27.3300   -7.9870    0.0000 C   0  0
   27.3300   -7.1620    0.0000 C   0  0  1  0  0  0
   26.6160   -6.7490    0.0000 C   0  0
   26.6160   -8.3990    0.0000 O   0  0
   25.9020   -7.1620    0.0000 O   0  0
   26.6160   -9.2240    0.0000 P   0  0
   27.4410   -9.2240    0.0000 O   0  0
   25.7910   -9.2240    0.0000 O   0  0
   28.0450   -6.7490    0.0000 O   0  0
   24.4730  -12.9370    0.0000 P   0  0
   24.0600  -12.2220    0.0000 O   0  0
   24.8850  -13.6510    0.0000 O   0  0
   23.7580  -13.3490    0.0000 O   0  0
   23.0440  -11.2870    0.0000 P   0  0
   23.4560  -10.5720    0.0000 O   0  0
   22.6310  -12.0010    0.0000 O   0  0
   22.3290  -10.8740    0.0000 O   0  0
   20.9000  -10.8740    0.0000 C   0  0
   20.1860  -10.4620    0.0000 C   0  0
   20.1860   -9.6370    0.0000 C   0  0
   19.4710   -9.2240    0.0000 C   0  0
   19.4710   -8.3990    0.0000 C   0  0
   18.7570   -7.9870    0.0000 C   0  0
   18.7570   -7.1620    0.0000 C   0  0
   19.4710   -6.7490    0.0000 C   0  0
   20.1860   -7.1620    0.0000 C   0  0
   20.9000   -6.7490    0.0000 C   0  0
   21.6150   -7.1620    0.0000 C   0  0
   22.3290   -6.7490    0.0000 C   0  0
   23.0440   -7.1620    0.0000 C   0  0
   23.7580   -6.7490    0.0000 C   0  0
   24.4730   -7.1620    0.0000 C   0  0
   25.1870   -6.7490    0.0000 C   0  0
   25.1870   -5.9240    0.0000 O   0  0
   33.0460   -3.0370    0.0000 C   0  0
   33.7610   -3.4490    0.0000 C   0  0
   33.7610   -4.2740    0.0000 C   0  0
   34.4750   -4.6870    0.0000 C   0  0
   34.4750   -5.5120    0.0000 C   0  0
   35.1900   -5.9240    0.0000 C   0  0
   35.1900   -6.7490    0.0000 C   0  0
   34.4750   -7.1620    0.0000 C   0  0
   33.7610   -6.7490    0.0000 C   0  0
   33.0460   -7.1620    0.0000 C   0  0
   32.3320   -6.7490    0.0000 C   0  0
   31.6170   -7.1620    0.0000 C   0  0
   30.9030   -6.7490    0.0000 C   0  0
   30.1880   -7.1620    0.0000 C   0  0
   29.4740   -6.7490    0.0000 C   0  0
   28.7590   -7.1620    0.0000 C   0  0
   28.7590   -7.9870    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP2(16:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10052

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16707

> <Molecular_Formula>
C41H77O19P3

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.427196

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.0660   -2.8780    0.0000 C   0  0  1  0  0  0
   15.7800   -3.2910    0.0000 C   0  0
   16.4950   -2.8780    0.0000 C   0  0
   16.4950   -2.0530    0.0000 C   0  0
   15.7800   -1.6410    0.0000 C   0  0  2  0  0  0
   15.0660   -2.0530    0.0000 C   0  0
   14.3510   -3.2910    0.0000 O   0  0
   15.7800   -4.1160    0.0000 O   0  0
   15.7800   -0.8160    0.0000 O   0  0
   17.2090   -1.6410    0.0000 O   0  0
   17.2090   -3.2910    0.0000 O   0  0
   14.3510   -1.6410    0.0000 O   0  0
   13.6370   -5.3530    0.0000 C   0  0
   13.6370   -6.1780    0.0000 C   0  0  1  0  0  0
   12.9220   -6.5910    0.0000 C   0  0
   14.3510   -4.9410    0.0000 O   0  0
   12.2080   -6.1780    0.0000 O   0  0
   14.3510   -4.1160    0.0000 P   0  0
   13.5260   -4.1160    0.0000 O   0  0
   15.1760   -4.1160    0.0000 O   0  0
   14.3510   -6.5910    0.0000 O   0  0
   16.4950   -0.4030    0.0000 P   0  0
   16.9070   -1.1180    0.0000 O   0  0
   16.0820    0.3110    0.0000 O   0  0
   17.2090    0.0090    0.0000 O   0  0
   17.9240   -2.0530    0.0000 P   0  0
   17.5110   -2.7680    0.0000 O   0  0
   18.3360   -1.3390    0.0000 O   0  0
   18.6380   -2.4660    0.0000 O   0  0
   10.0640   -7.4160    0.0000 C   0  0
    9.3500   -7.8280    0.0000 C   0  0
    8.6350   -7.4160    0.0000 C   0  0
    7.9210   -7.8280    0.0000 C   0  0
    7.2060   -7.4160    0.0000 C   0  0
    6.4920   -7.8280    0.0000 C   0  0
    5.7780   -7.4160    0.0000 C   0  0
    5.7780   -6.5910    0.0000 C   0  0
    6.4920   -6.1780    0.0000 C   0  0
    7.2060   -6.5910    0.0000 C   0  0
    7.9210   -6.1780    0.0000 C   0  0
    8.6350   -6.5910    0.0000 C   0  0
    9.3500   -6.1780    0.0000 C   0  0
   10.0640   -6.5910    0.0000 C   0  0
   10.7790   -6.1780    0.0000 C   0  0
   11.4930   -6.5910    0.0000 C   0  0
   11.4930   -7.4160    0.0000 O   0  0
   27.2120   -6.5910    0.0000 C   0  0
   26.4970   -6.1780    0.0000 C   0  0
   25.7830   -6.5910    0.0000 C   0  0
   25.0680   -6.1780    0.0000 C   0  0
   24.3540   -6.5910    0.0000 C   0  0
   23.6390   -6.1780    0.0000 C   0  0
   22.9250   -6.5910    0.0000 C   0  0
   22.2100   -6.1780    0.0000 C   0  0
   21.4960   -6.5910    0.0000 C   0  0
   20.7820   -6.1780    0.0000 C   0  0
   20.0670   -6.5910    0.0000 C   0  0
   19.3520   -6.1780    0.0000 C   0  0
   18.6380   -6.5910    0.0000 C   0  0
   17.9240   -6.1780    0.0000 C   0  0
   17.2090   -6.5910    0.0000 C   0  0
   16.4950   -6.1780    0.0000 C   0  0
   15.7800   -6.5910    0.0000 C   0  0
   15.0660   -6.1780    0.0000 C   0  0
   15.0660   -5.3530    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:1(9Z)/18:0)

> <Source_Id>
HMDB10053

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16708

> <Molecular_Formula>
C43H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   25.9880  -10.4410    0.0000 C   0  0  1  0  0  0
   25.2740  -10.0280    0.0000 C   0  0
   24.5600  -10.4410    0.0000 C   0  0
   24.5600  -11.2660    0.0000 C   0  0
   25.2740  -11.6780    0.0000 C   0  0  2  0  0  0
   25.9880  -11.2660    0.0000 C   0  0
   26.7030  -10.0280    0.0000 O   0  0
   25.2740   -9.2030    0.0000 O   0  0
   25.2740  -12.5030    0.0000 O   0  0
   23.8450  -11.6780    0.0000 O   0  0
   23.8450  -10.0280    0.0000 O   0  0
   26.7030  -11.6780    0.0000 O   0  0
   27.4170   -7.9660    0.0000 C   0  0
   27.4170   -7.1410    0.0000 C   0  0  1  0  0  0
   26.7030   -6.7280    0.0000 C   0  0
   26.7030   -8.3780    0.0000 O   0  0
   25.9880   -7.1410    0.0000 O   0  0
   26.7030   -9.2030    0.0000 P   0  0
   27.5280   -9.2030    0.0000 O   0  0
   25.8780   -9.2030    0.0000 O   0  0
   28.1320   -6.7280    0.0000 O   0  0
   24.5600  -12.9160    0.0000 P   0  0
   24.1470  -12.2010    0.0000 O   0  0
   24.9720  -13.6300    0.0000 O   0  0
   23.8450  -13.3280    0.0000 O   0  0
   23.1300  -11.2660    0.0000 P   0  0
   23.5430  -10.5510    0.0000 O   0  0
   22.7180  -11.9800    0.0000 O   0  0
   22.4160  -10.8530    0.0000 O   0  0
   20.9870  -10.8530    0.0000 C   0  0
   20.2730  -10.4410    0.0000 C   0  0
   20.2730   -9.6160    0.0000 C   0  0
   19.5580   -9.2030    0.0000 C   0  0
   19.5580   -8.3780    0.0000 C   0  0
   18.8440   -7.9660    0.0000 C   0  0
   18.8440   -7.1410    0.0000 C   0  0
   19.5580   -6.7280    0.0000 C   0  0
   20.2730   -7.1410    0.0000 C   0  0
   20.9870   -6.7280    0.0000 C   0  0
   21.7020   -7.1410    0.0000 C   0  0
   22.4160   -6.7280    0.0000 C   0  0
   23.1300   -7.1410    0.0000 C   0  0
   23.8450   -6.7280    0.0000 C   0  0
   24.5600   -7.1410    0.0000 C   0  0
   25.2740   -6.7280    0.0000 C   0  0
   25.2740   -5.9030    0.0000 O   0  0
   34.5620   -3.0160    0.0000 C   0  0
   35.2770   -3.4280    0.0000 C   0  0
   35.2770   -4.2530    0.0000 C   0  0
   35.9910   -4.6660    0.0000 C   0  0
   35.9910   -5.4910    0.0000 C   0  0
   36.7060   -5.9030    0.0000 C   0  0
   36.7060   -6.7280    0.0000 C   0  0
   35.9910   -7.1410    0.0000 C   0  0
   35.2770   -6.7280    0.0000 C   0  0
   34.5620   -7.1410    0.0000 C   0  0
   33.8480   -6.7280    0.0000 C   0  0
   33.1330   -7.1410    0.0000 C   0  0
   32.4190   -6.7280    0.0000 C   0  0
   31.7040   -7.1410    0.0000 C   0  0
   30.9900   -6.7280    0.0000 C   0  0
   30.2750   -7.1410    0.0000 C   0  0
   29.5610   -6.7280    0.0000 C   0  0
   28.8460   -7.1410    0.0000 C   0  0
   28.8460   -7.9660    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10054

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16709

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   25.7500  -10.2910    0.0000 C   0  0  1  0  0  0
   25.0360   -9.8780    0.0000 C   0  0
   24.3210  -10.2910    0.0000 C   0  0
   24.3210  -11.1160    0.0000 C   0  0
   25.0360  -11.5280    0.0000 C   0  0  2  0  0  0
   25.7500  -11.1160    0.0000 C   0  0
   26.4650   -9.8780    0.0000 O   0  0
   25.0360   -9.0530    0.0000 O   0  0
   25.0360  -12.3530    0.0000 O   0  0
   23.6070  -11.5280    0.0000 O   0  0
   23.6070   -9.8780    0.0000 O   0  0
   26.4650  -11.5280    0.0000 O   0  0
   27.1790   -7.8160    0.0000 C   0  0
   27.1790   -6.9910    0.0000 C   0  0  1  0  0  0
   26.4650   -6.5780    0.0000 C   0  0
   26.4650   -8.2280    0.0000 O   0  0
   25.7500   -6.9910    0.0000 O   0  0
   26.4650   -9.0530    0.0000 P   0  0
   27.2900   -9.0530    0.0000 O   0  0
   25.6400   -9.0530    0.0000 O   0  0
   27.8940   -6.5780    0.0000 O   0  0
   24.3210  -12.7660    0.0000 P   0  0
   23.9090  -12.0510    0.0000 O   0  0
   24.7340  -13.4800    0.0000 O   0  0
   23.6070  -13.1780    0.0000 O   0  0
   22.8920  -11.1160    0.0000 P   0  0
   23.3050  -10.4010    0.0000 O   0  0
   22.4800  -11.8300    0.0000 O   0  0
   22.1780  -10.7030    0.0000 O   0  0
   20.7490  -10.7030    0.0000 C   0  0
   20.0340  -10.2910    0.0000 C   0  0
   20.0340   -9.4660    0.0000 C   0  0
   19.3200   -9.0530    0.0000 C   0  0
   19.3200   -8.2280    0.0000 C   0  0
   18.6060   -7.8160    0.0000 C   0  0
   18.6060   -6.9910    0.0000 C   0  0
   19.3200   -6.5780    0.0000 C   0  0
   20.0340   -6.9910    0.0000 C   0  0
   20.7490   -6.5780    0.0000 C   0  0
   21.4630   -6.9910    0.0000 C   0  0
   22.1780   -6.5780    0.0000 C   0  0
   22.8920   -6.9910    0.0000 C   0  0
   23.6070   -6.5780    0.0000 C   0  0
   24.3210   -6.9910    0.0000 C   0  0
   25.0360   -6.5780    0.0000 C   0  0
   25.0360   -5.7530    0.0000 O   0  0
   32.1810   -1.6280    0.0000 C   0  0
   32.8950   -2.0410    0.0000 C   0  0
   32.8950   -2.8660    0.0000 C   0  0
   33.6100   -3.2780    0.0000 C   0  0
   33.6100   -4.1030    0.0000 C   0  0
   34.3240   -4.5160    0.0000 C   0  0
   34.3240   -5.3410    0.0000 C   0  0
   35.0380   -5.7530    0.0000 C   0  0
   35.0380   -6.5780    0.0000 C   0  0
   34.3240   -6.9910    0.0000 C   0  0
   33.6100   -6.5780    0.0000 C   0  0
   32.8950   -6.9910    0.0000 C   0  0
   32.1810   -6.5780    0.0000 C   0  0
   31.4660   -6.9910    0.0000 C   0  0
   30.7520   -6.5780    0.0000 C   0  0
   30.0370   -6.9910    0.0000 C   0  0
   29.3230   -6.5780    0.0000 C   0  0
   28.6080   -6.9910    0.0000 C   0  0
   28.6080   -7.8160    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10055

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16710

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 63 63  0  0  1  0            999 V2000
   15.8600   -2.8370    0.0000 C   0  0  1  0  0  0
   16.5740   -3.2490    0.0000 C   0  0
   17.2890   -2.8370    0.0000 C   0  0
   17.2890   -2.0120    0.0000 C   0  0
   16.5740   -1.5990    0.0000 C   0  0  2  0  0  0
   15.8600   -2.0120    0.0000 C   0  0
   15.1460   -3.2490    0.0000 O   0  0
   16.5740   -4.0740    0.0000 O   0  0
   16.5740   -0.7740    0.0000 O   0  0
   18.0030   -1.5990    0.0000 O   0  0
   18.0030   -3.2490    0.0000 O   0  0
   15.1460   -1.5990    0.0000 O   0  0
   14.4310   -5.3120    0.0000 C   0  0
   14.4310   -6.1370    0.0000 C   0  0  1  0  0  0
   13.7170   -6.5490    0.0000 C   0  0
   15.1460   -4.8990    0.0000 O   0  0
   13.0020   -6.1370    0.0000 O   0  0
   15.1460   -4.0740    0.0000 P   0  0
   14.3200   -4.0740    0.0000 O   0  0
   15.9700   -4.0740    0.0000 O   0  0
   15.1460   -6.5490    0.0000 O   0  0
   17.2890   -0.3620    0.0000 P   0  0
   17.7020   -1.0760    0.0000 O   0  0
   16.8760    0.3530    0.0000 O   0  0
   18.0030    0.0510    0.0000 O   0  0
   18.7180   -2.0120    0.0000 P   0  0
   18.3050   -2.7260    0.0000 O   0  0
   19.1300   -1.2970    0.0000 O   0  0
   19.4320   -2.4240    0.0000 O   0  0
    9.4300   -7.3740    0.0000 C   0  0
    8.7150   -7.7870    0.0000 C   0  0
    8.7150   -8.6120    0.0000 C   0  0
    8.0010   -9.0240    0.0000 C   0  0
    7.2860   -8.6120    0.0000 C   0  0
    7.2860   -7.7870    0.0000 C   0  0
    6.5720   -7.3740    0.0000 C   0  0
    6.5720   -6.5490    0.0000 C   0  0
    7.2860   -6.1370    0.0000 C   0  0
    8.0010   -6.5490    0.0000 C   0  0
    8.7150   -6.1370    0.0000 C   0  0
    9.4300   -6.5490    0.0000 C   0  0
   10.1440   -6.1370    0.0000 C   0  0
   10.8590   -6.5490    0.0000 C   0  0
   11.5730   -6.1370    0.0000 C   0  0
   12.2880   -6.5490    0.0000 C   0  0
   12.2880   -7.3740    0.0000 O   0  0
   26.5770   -6.5490    0.0000 C   0  0
   25.8630   -6.1370    0.0000 C   0  0
   25.1480   -6.5490    0.0000 C   0  0
   24.4340   -6.1370    0.0000 C   0  0
   23.7190   -6.5490    0.0000 C   0  0
   23.0050   -6.1370    0.0000 C   0  0
   22.2900   -6.5490    0.0000 C   0  0
   21.5760   -6.1370    0.0000 C   0  0
   20.8610   -6.5490    0.0000 C   0  0
   20.1470   -6.1370    0.0000 C   0  0
   19.4320   -6.5490    0.0000 C   0  0
   18.7180   -6.1370    0.0000 C   0  0
   18.0030   -6.5490    0.0000 C   0  0
   17.2890   -6.1370    0.0000 C   0  0
   16.5740   -6.5490    0.0000 C   0  0
   15.8600   -6.1370    0.0000 C   0  0
   15.8600   -5.3120    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 62  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
PIP2(16:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10056

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16711

> <Molecular_Formula>
C41H77O19P3

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.427196

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.1470   -2.8220    0.0000 C   0  0  1  0  0  0
   15.8620   -3.2340    0.0000 C   0  0
   16.5760   -2.8220    0.0000 C   0  0
   16.5760   -1.9970    0.0000 C   0  0
   15.8620   -1.5840    0.0000 C   0  0  2  0  0  0
   15.1470   -1.9970    0.0000 C   0  0
   14.4330   -3.2340    0.0000 O   0  0
   15.8620   -4.0590    0.0000 O   0  0
   15.8620   -0.7590    0.0000 O   0  0
   17.2900   -1.5840    0.0000 O   0  0
   17.2900   -3.2340    0.0000 O   0  0
   14.4330   -1.5840    0.0000 O   0  0
   13.7180   -5.2970    0.0000 C   0  0
   13.7180   -6.1220    0.0000 C   0  0  1  0  0  0
   13.0040   -6.5340    0.0000 C   0  0
   14.4330   -4.8840    0.0000 O   0  0
   12.2890   -6.1220    0.0000 O   0  0
   14.4330   -4.0590    0.0000 P   0  0
   13.6080   -4.0590    0.0000 O   0  0
   15.2580   -4.0590    0.0000 O   0  0
   14.4330   -6.5340    0.0000 O   0  0
   16.5760   -0.3470    0.0000 P   0  0
   16.9880   -1.0610    0.0000 O   0  0
   16.1640    0.3680    0.0000 O   0  0
   17.2900    0.0660    0.0000 O   0  0
   18.0050   -1.9970    0.0000 P   0  0
   17.5920   -2.7110    0.0000 O   0  0
   18.4170   -1.2820    0.0000 O   0  0
   18.7190   -2.4090    0.0000 O   0  0
    8.7170   -7.3590    0.0000 C   0  0
    8.0020   -7.7720    0.0000 C   0  0
    8.0020   -8.5970    0.0000 C   0  0
    7.2880   -9.0090    0.0000 C   0  0
    6.5730   -8.5970    0.0000 C   0  0
    6.5730   -7.7720    0.0000 C   0  0
    5.8590   -7.3590    0.0000 C   0  0
    5.8590   -6.5340    0.0000 C   0  0
    6.5730   -6.1220    0.0000 C   0  0
    7.2880   -6.5340    0.0000 C   0  0
    8.0020   -6.1220    0.0000 C   0  0
    8.7170   -6.5340    0.0000 C   0  0
    9.4310   -6.1220    0.0000 C   0  0
   10.1460   -6.5340    0.0000 C   0  0
   10.8600   -6.1220    0.0000 C   0  0
   11.5750   -6.5340    0.0000 C   0  0
   11.5750   -7.3590    0.0000 O   0  0
   27.2930   -6.5340    0.0000 C   0  0
   26.5790   -6.1220    0.0000 C   0  0
   25.8640   -6.5340    0.0000 C   0  0
   25.1500   -6.1220    0.0000 C   0  0
   24.4350   -6.5340    0.0000 C   0  0
   23.7210   -6.1220    0.0000 C   0  0
   23.0060   -6.5340    0.0000 C   0  0
   22.2920   -6.1220    0.0000 C   0  0
   21.5770   -6.5340    0.0000 C   0  0
   20.8630   -6.1220    0.0000 C   0  0
   20.1480   -6.5340    0.0000 C   0  0
   19.4340   -6.1220    0.0000 C   0  0
   18.7190   -6.5340    0.0000 C   0  0
   18.0050   -6.1220    0.0000 C   0  0
   17.2900   -6.5340    0.0000 C   0  0
   16.5760   -6.1220    0.0000 C   0  0
   15.8620   -6.5340    0.0000 C   0  0
   15.1470   -6.1220    0.0000 C   0  0
   15.1470   -5.2970    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(16:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB10057

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16712

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.4050   -3.1600    0.0000 C   0  0  1  0  0  0
   15.1190   -3.5720    0.0000 C   0  0
   15.8340   -3.1600    0.0000 C   0  0
   15.8340   -2.3350    0.0000 C   0  0
   15.1190   -1.9220    0.0000 C   0  0  2  0  0  0
   14.4050   -2.3350    0.0000 C   0  0
   13.6900   -3.5720    0.0000 O   0  0
   15.1190   -4.3970    0.0000 O   0  0
   15.1190   -1.0970    0.0000 O   0  0
   16.5480   -1.9220    0.0000 O   0  0
   16.5480   -3.5720    0.0000 O   0  0
   13.6900   -1.9220    0.0000 O   0  0
   12.9760   -5.6350    0.0000 C   0  0
   12.9760   -6.4600    0.0000 C   0  0  1  0  0  0
   12.2610   -6.8720    0.0000 C   0  0
   13.6900   -5.2220    0.0000 O   0  0
   11.5470   -6.4600    0.0000 O   0  0
   13.6900   -4.3970    0.0000 P   0  0
   12.8650   -4.3970    0.0000 O   0  0
   14.5150   -4.3970    0.0000 O   0  0
   13.6900   -6.8720    0.0000 O   0  0
   15.8340   -0.6850    0.0000 P   0  0
   16.2460   -1.3990    0.0000 O   0  0
   15.4210    0.0300    0.0000 O   0  0
   16.5480   -0.2720    0.0000 O   0  0
   17.2630   -2.3350    0.0000 P   0  0
   16.8500   -3.0490    0.0000 O   0  0
   17.6750   -1.6200    0.0000 O   0  0
   17.9770   -2.7470    0.0000 O   0  0
    7.9740   -7.6970    0.0000 C   0  0
    7.2600   -8.1100    0.0000 C   0  0
    7.2600   -8.9350    0.0000 C   0  0
    6.5460   -9.3470    0.0000 C   0  0
    5.8310   -8.9350    0.0000 C   0  0
    5.8310   -8.1100    0.0000 C   0  0
    5.1170   -7.6970    0.0000 C   0  0
    5.1170   -6.8720    0.0000 C   0  0
    5.8310   -6.4600    0.0000 C   0  0
    6.5460   -6.8720    0.0000 C   0  0
    7.2600   -6.4600    0.0000 C   0  0
    7.9740   -6.8720    0.0000 C   0  0
    8.6890   -6.4600    0.0000 C   0  0
    9.4030   -6.8720    0.0000 C   0  0
   10.1180   -6.4600    0.0000 C   0  0
   10.8320   -6.8720    0.0000 C   0  0
   10.8320   -7.6970    0.0000 O   0  0
   18.6920   -5.6350    0.0000 C   0  0
   19.4060   -5.2220    0.0000 C   0  0
   19.4060   -4.3970    0.0000 C   0  0
   20.1200   -3.9850    0.0000 C   0  0
   20.1200   -3.1600    0.0000 C   0  0
   20.8350   -2.7470    0.0000 C   0  0
   21.5490   -3.1600    0.0000 C   0  0
   21.5490   -3.9850    0.0000 C   0  0
   22.2640   -4.3970    0.0000 C   0  0
   22.2640   -5.2220    0.0000 C   0  0
   21.5490   -5.6350    0.0000 C   0  0
   21.5490   -6.4600    0.0000 C   0  0
   20.8350   -6.8720    0.0000 C   0  0
   20.1200   -6.4600    0.0000 C   0  0
   19.4060   -6.8720    0.0000 C   0  0
   18.6920   -6.4600    0.0000 C   0  0
   17.9770   -6.8720    0.0000 C   0  0
   17.2630   -6.4600    0.0000 C   0  0
   16.5480   -6.8720    0.0000 C   0  0
   15.8340   -6.4600    0.0000 C   0  0
   15.1190   -6.8720    0.0000 C   0  0
   14.4050   -6.4600    0.0000 C   0  0
   14.4050   -5.6350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 45  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Source_Id>
HMDB10058

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16713

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   16.3980   -2.9820    0.0000 C   0  0  1  0  0  0
   17.1120   -3.3940    0.0000 C   0  0
   17.8270   -2.9820    0.0000 C   0  0
   17.8270   -2.1570    0.0000 C   0  0
   17.1120   -1.7440    0.0000 C   0  0  2  0  0  0
   16.3980   -2.1570    0.0000 C   0  0
   15.6830   -3.3940    0.0000 O   0  0
   17.1120   -4.2190    0.0000 O   0  0
   17.1120   -0.9190    0.0000 O   0  0
   18.5410   -1.7440    0.0000 O   0  0
   18.5410   -3.3940    0.0000 O   0  0
   15.6830   -1.7440    0.0000 O   0  0
   14.9690   -5.4570    0.0000 C   0  0
   14.9690   -6.2820    0.0000 C   0  0  1  0  0  0
   14.2540   -6.6940    0.0000 C   0  0
   15.6830   -5.0440    0.0000 O   0  0
   13.5400   -6.2820    0.0000 O   0  0
   15.6830   -4.2190    0.0000 P   0  0
   14.8580   -4.2190    0.0000 O   0  0
   16.5080   -4.2190    0.0000 O   0  0
   15.6830   -6.6940    0.0000 O   0  0
   17.8270   -0.5070    0.0000 P   0  0
   18.2390   -1.2210    0.0000 O   0  0
   17.4140    0.2080    0.0000 O   0  0
   18.5410   -0.0940    0.0000 O   0  0
   19.2560   -2.1570    0.0000 P   0  0
   18.8430   -2.8710    0.0000 O   0  0
   19.6680   -1.4420    0.0000 O   0  0
   19.9700   -2.5690    0.0000 O   0  0
    0.6790   -6.2820    0.0000 C   0  0
    1.3940   -6.6940    0.0000 C   0  0
    2.1080   -6.2820    0.0000 C   0  0
    2.8230   -6.6940    0.0000 C   0  0
    3.5370   -6.2820    0.0000 C   0  0
    4.2520   -6.6940    0.0000 C   0  0
    4.9660   -6.2820    0.0000 C   0  0
    5.6810   -6.6940    0.0000 C   0  0
    6.3950   -6.2820    0.0000 C   0  0
    7.1100   -6.6940    0.0000 C   0  0
    7.8240   -6.2820    0.0000 C   0  0
    8.5390   -6.6940    0.0000 C   0  0
    9.2530   -6.2820    0.0000 C   0  0
    9.9680   -6.6940    0.0000 C   0  0
   10.6820   -6.2820    0.0000 C   0  0
   11.3960   -6.6940    0.0000 C   0  0
   12.1110   -6.2820    0.0000 C   0  0
   12.8250   -6.6940    0.0000 C   0  0
   12.8250   -7.5190    0.0000 O   0  0
   27.1150   -6.6940    0.0000 C   0  0
   26.4000   -6.2820    0.0000 C   0  0
   25.6860   -6.6940    0.0000 C   0  0
   24.9710   -6.2820    0.0000 C   0  0
   24.2570   -6.6940    0.0000 C   0  0
   23.5420   -6.2820    0.0000 C   0  0
   22.8280   -6.6940    0.0000 C   0  0
   22.1140   -6.2820    0.0000 C   0  0
   21.3990   -6.6940    0.0000 C   0  0
   20.6850   -6.2820    0.0000 C   0  0
   19.9700   -6.6940    0.0000 C   0  0
   19.2560   -6.2820    0.0000 C   0  0
   18.5410   -6.6940    0.0000 C   0  0
   17.8270   -6.2820    0.0000 C   0  0
   17.1120   -6.6940    0.0000 C   0  0
   16.3980   -6.2820    0.0000 C   0  0
   16.3980   -5.4570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:0/16:0)

> <Source_Id>
HMDB10059

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16714

> <Molecular_Formula>
C43H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.489796

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   39.1090  -10.1880    0.0000 C   0  0  1  0  0  0
   38.3950   -9.7760    0.0000 C   0  0
   37.6800  -10.1880    0.0000 C   0  0
   37.6800  -11.0130    0.0000 C   0  0
   38.3950  -11.4260    0.0000 C   0  0  2  0  0  0
   39.1090  -11.0130    0.0000 C   0  0
   39.8240   -9.7760    0.0000 O   0  0
   38.3950   -8.9510    0.0000 O   0  0
   38.3950  -12.2510    0.0000 O   0  0
   36.9660  -11.4260    0.0000 O   0  0
   36.9660   -9.7760    0.0000 O   0  0
   39.8240  -11.4260    0.0000 O   0  0
   40.5380   -7.7130    0.0000 C   0  0
   40.5380   -6.8880    0.0000 C   0  0  1  0  0  0
   39.8240   -6.4760    0.0000 C   0  0
   39.8240   -8.1260    0.0000 O   0  0
   39.1090   -6.8880    0.0000 O   0  0
   39.8240   -8.9510    0.0000 P   0  0
   40.6490   -8.9510    0.0000 O   0  0
   38.9990   -8.9510    0.0000 O   0  0
   41.2530   -6.4760    0.0000 O   0  0
   37.6800  -12.6630    0.0000 P   0  0
   37.2680  -11.9490    0.0000 O   0  0
   38.0930  -13.3780    0.0000 O   0  0
   36.9660  -13.0760    0.0000 O   0  0
   36.2510  -11.0130    0.0000 P   0  0
   36.6640  -10.2990    0.0000 O   0  0
   35.8390  -11.7280    0.0000 O   0  0
   35.5370  -10.6010    0.0000 O   0  0
   26.2490   -6.8880    0.0000 C   0  0
   26.9630   -6.4760    0.0000 C   0  0
   27.6780   -6.8880    0.0000 C   0  0
   28.3920   -6.4760    0.0000 C   0  0
   29.1070   -6.8880    0.0000 C   0  0
   29.8210   -6.4760    0.0000 C   0  0
   30.5360   -6.8880    0.0000 C   0  0
   31.2500   -6.4760    0.0000 C   0  0
   31.9640   -6.8880    0.0000 C   0  0
   32.6790   -6.4760    0.0000 C   0  0
   33.3940   -6.8880    0.0000 C   0  0
   34.1080   -6.4760    0.0000 C   0  0
   34.8220   -6.8880    0.0000 C   0  0
   35.5370   -6.4760    0.0000 C   0  0
   36.2510   -6.8880    0.0000 C   0  0
   36.9660   -6.4760    0.0000 C   0  0
   37.6800   -6.8880    0.0000 C   0  0
   38.3950   -6.4760    0.0000 C   0  0
   38.3950   -5.6510    0.0000 O   0  0
   46.2540   -2.7630    0.0000 C   0  0
   46.9680   -3.1760    0.0000 C   0  0
   46.9680   -4.0010    0.0000 C   0  0
   47.6830   -4.4130    0.0000 C   0  0
   47.6830   -5.2380    0.0000 C   0  0
   48.3970   -5.6510    0.0000 C   0  0
   48.3970   -6.4760    0.0000 C   0  0
   47.6830   -6.8880    0.0000 C   0  0
   46.9680   -6.4760    0.0000 C   0  0
   46.2540   -6.8880    0.0000 C   0  0
   45.5400   -6.4760    0.0000 C   0  0
   44.8250   -6.8880    0.0000 C   0  0
   44.1100   -6.4760    0.0000 C   0  0
   43.3960   -6.8880    0.0000 C   0  0
   42.6820   -6.4760    0.0000 C   0  0
   41.9670   -6.8880    0.0000 C   0  0
   41.9670   -7.7130    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:0/16:1(9Z))

> <Source_Id>
HMDB10060

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16715

> <Molecular_Formula>
C43H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   39.2010  -10.2260    0.0000 C   0  0  1  0  0  0
   38.4870   -9.8130    0.0000 C   0  0
   37.7720  -10.2260    0.0000 C   0  0
   37.7720  -11.0510    0.0000 C   0  0
   38.4870  -11.4630    0.0000 C   0  0  2  0  0  0
   39.2010  -11.0510    0.0000 C   0  0
   39.9160   -9.8130    0.0000 O   0  0
   38.4870   -8.9880    0.0000 O   0  0
   38.4870  -12.2880    0.0000 O   0  0
   37.0580  -11.4630    0.0000 O   0  0
   37.0580   -9.8130    0.0000 O   0  0
   39.9160  -11.4630    0.0000 O   0  0
   40.6300   -7.7510    0.0000 C   0  0
   40.6300   -6.9260    0.0000 C   0  0  1  0  0  0
   39.9160   -6.5130    0.0000 C   0  0
   39.9160   -8.1630    0.0000 O   0  0
   39.2010   -6.9260    0.0000 O   0  0
   39.9160   -8.9880    0.0000 P   0  0
   40.7410   -8.9880    0.0000 O   0  0
   39.0910   -8.9880    0.0000 O   0  0
   41.3450   -6.5130    0.0000 O   0  0
   37.7720  -12.7010    0.0000 P   0  0
   37.3600  -11.9860    0.0000 O   0  0
   38.1850  -13.4150    0.0000 O   0  0
   37.0580  -13.1130    0.0000 O   0  0
   36.3440  -11.0510    0.0000 P   0  0
   36.7560  -10.3360    0.0000 O   0  0
   35.9310  -11.7650    0.0000 O   0  0
   35.6290  -10.6380    0.0000 O   0  0
   26.3410   -6.9260    0.0000 C   0  0
   27.0550   -6.5130    0.0000 C   0  0
   27.7700   -6.9260    0.0000 C   0  0
   28.4840   -6.5130    0.0000 C   0  0
   29.1990   -6.9260    0.0000 C   0  0
   29.9130   -6.5130    0.0000 C   0  0
   30.6280   -6.9260    0.0000 C   0  0
   31.3420   -6.5130    0.0000 C   0  0
   32.0570   -6.9260    0.0000 C   0  0
   32.7710   -6.5130    0.0000 C   0  0
   33.4860   -6.9260    0.0000 C   0  0
   34.2000   -6.5130    0.0000 C   0  0
   34.9150   -6.9260    0.0000 C   0  0
   35.6290   -6.5130    0.0000 C   0  0
   36.3440   -6.9260    0.0000 C   0  0
   37.0580   -6.5130    0.0000 C   0  0
   37.7720   -6.9260    0.0000 C   0  0
   38.4870   -6.5130    0.0000 C   0  0
   38.4870   -5.6880    0.0000 O   0  0
   47.0610   -4.0380    0.0000 C   0  0
   47.7750   -4.4510    0.0000 C   0  0
   48.4900   -4.0380    0.0000 C   0  0
   49.2040   -4.4510    0.0000 C   0  0
   49.2040   -5.2760    0.0000 C   0  0
   48.4900   -5.6880    0.0000 C   0  0
   48.4900   -6.5130    0.0000 C   0  0
   47.7750   -6.9260    0.0000 C   0  0
   47.0610   -6.5130    0.0000 C   0  0
   46.3460   -6.9260    0.0000 C   0  0
   45.6320   -6.5130    0.0000 C   0  0
   44.9170   -6.9260    0.0000 C   0  0
   44.2030   -6.5130    0.0000 C   0  0
   43.4880   -6.9260    0.0000 C   0  0
   42.7740   -6.5130    0.0000 C   0  0
   42.0590   -6.9260    0.0000 C   0  0
   42.0590   -7.7510    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:0/16:2(9Z,12Z))

> <Source_Id>
HMDB10061

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16716

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   39.2250  -10.1760    0.0000 C   0  0  1  0  0  0
   38.5110   -9.7630    0.0000 C   0  0
   37.7960  -10.1760    0.0000 C   0  0
   37.7960  -11.0010    0.0000 C   0  0
   38.5110  -11.4130    0.0000 C   0  0  2  0  0  0
   39.2250  -11.0010    0.0000 C   0  0
   39.9400   -9.7630    0.0000 O   0  0
   38.5110   -8.9380    0.0000 O   0  0
   38.5110  -12.2380    0.0000 O   0  0
   37.0820  -11.4130    0.0000 O   0  0
   37.0820   -9.7630    0.0000 O   0  0
   39.9400  -11.4130    0.0000 O   0  0
   40.6540   -7.7010    0.0000 C   0  0
   40.6540   -6.8760    0.0000 C   0  0  1  0  0  0
   39.9400   -6.4630    0.0000 C   0  0
   39.9400   -8.1130    0.0000 O   0  0
   39.2250   -6.8760    0.0000 O   0  0
   39.9400   -8.9380    0.0000 P   0  0
   40.7650   -8.9380    0.0000 O   0  0
   39.1150   -8.9380    0.0000 O   0  0
   41.3690   -6.4630    0.0000 O   0  0
   37.7960  -12.6510    0.0000 P   0  0
   37.3840  -11.9360    0.0000 O   0  0
   38.2090  -13.3650    0.0000 O   0  0
   37.0820  -13.0630    0.0000 O   0  0
   36.3680  -11.0010    0.0000 P   0  0
   36.7800  -10.2860    0.0000 O   0  0
   35.9550  -11.7150    0.0000 O   0  0
   35.6530  -10.5880    0.0000 O   0  0
   26.3650   -6.8760    0.0000 C   0  0
   27.0790   -6.4630    0.0000 C   0  0
   27.7940   -6.8760    0.0000 C   0  0
   28.5080   -6.4630    0.0000 C   0  0
   29.2230   -6.8760    0.0000 C   0  0
   29.9370   -6.4630    0.0000 C   0  0
   30.6520   -6.8760    0.0000 C   0  0
   31.3660   -6.4630    0.0000 C   0  0
   32.0810   -6.8760    0.0000 C   0  0
   32.7950   -6.4630    0.0000 C   0  0
   33.5100   -6.8760    0.0000 C   0  0
   34.2240   -6.4630    0.0000 C   0  0
   34.9390   -6.8760    0.0000 C   0  0
   35.6530   -6.4630    0.0000 C   0  0
   36.3680   -6.8760    0.0000 C   0  0
   37.0820   -6.4630    0.0000 C   0  0
   37.7960   -6.8760    0.0000 C   0  0
   38.5110   -6.4630    0.0000 C   0  0
   38.5110   -5.6380    0.0000 O   0  0
   47.7990   -2.7510    0.0000 C   0  0
   48.5140   -3.1630    0.0000 C   0  0
   48.5140   -3.9880    0.0000 C   0  0
   49.2280   -4.4010    0.0000 C   0  0
   49.2280   -5.2260    0.0000 C   0  0
   49.9420   -5.6380    0.0000 C   0  0
   49.9420   -6.4630    0.0000 C   0  0
   49.2280   -6.8760    0.0000 C   0  0
   48.5140   -6.4630    0.0000 C   0  0
   47.7990   -6.8760    0.0000 C   0  0
   47.0850   -6.4630    0.0000 C   0  0
   46.3700   -6.8760    0.0000 C   0  0
   45.6560   -6.4630    0.0000 C   0  0
   44.9410   -6.8760    0.0000 C   0  0
   44.2270   -6.4630    0.0000 C   0  0
   43.5120   -6.8760    0.0000 C   0  0
   42.7980   -6.4630    0.0000 C   0  0
   42.0830   -6.8760    0.0000 C   0  0
   42.0830   -7.7010    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:0/18:1(11Z))

> <Source_Id>
HMDB10062

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16717

> <Molecular_Formula>
C45H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.505446

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   38.9940  -10.0300    0.0000 C   0  0  1  0  0  0
   38.2800   -9.6180    0.0000 C   0  0
   37.5650  -10.0300    0.0000 C   0  0
   37.5650  -10.8550    0.0000 C   0  0
   38.2800  -11.2680    0.0000 C   0  0  2  0  0  0
   38.9940  -10.8550    0.0000 C   0  0
   39.7090   -9.6180    0.0000 O   0  0
   38.2800   -8.7930    0.0000 O   0  0
   38.2800  -12.0930    0.0000 O   0  0
   36.8510  -11.2680    0.0000 O   0  0
   36.8510   -9.6180    0.0000 O   0  0
   39.7090  -11.2680    0.0000 O   0  0
   40.4230   -7.5550    0.0000 C   0  0
   40.4230   -6.7300    0.0000 C   0  0  1  0  0  0
   39.7090   -6.3180    0.0000 C   0  0
   39.7090   -7.9680    0.0000 O   0  0
   38.9940   -6.7300    0.0000 O   0  0
   39.7090   -8.7930    0.0000 P   0  0
   40.5340   -8.7930    0.0000 O   0  0
   38.8840   -8.7930    0.0000 O   0  0
   41.1380   -6.3180    0.0000 O   0  0
   37.5650  -12.5050    0.0000 P   0  0
   37.1530  -11.7910    0.0000 O   0  0
   37.9780  -13.2200    0.0000 O   0  0
   36.8510  -12.9180    0.0000 O   0  0
   36.1360  -10.8550    0.0000 P   0  0
   36.5490  -10.1410    0.0000 O   0  0
   35.7240  -11.5700    0.0000 O   0  0
   35.4220  -10.4430    0.0000 O   0  0
   26.1340   -6.7300    0.0000 C   0  0
   26.8480   -6.3180    0.0000 C   0  0
   27.5630   -6.7300    0.0000 C   0  0
   28.2770   -6.3180    0.0000 C   0  0
   28.9920   -6.7300    0.0000 C   0  0
   29.7060   -6.3180    0.0000 C   0  0
   30.4210   -6.7300    0.0000 C   0  0
   31.1350   -6.3180    0.0000 C   0  0
   31.8500   -6.7300    0.0000 C   0  0
   32.5640   -6.3180    0.0000 C   0  0
   33.2780   -6.7300    0.0000 C   0  0
   33.9930   -6.3180    0.0000 C   0  0
   34.7070   -6.7300    0.0000 C   0  0
   35.4220   -6.3180    0.0000 C   0  0
   36.1360   -6.7300    0.0000 C   0  0
   36.8510   -6.3180    0.0000 C   0  0
   37.5650   -6.7300    0.0000 C   0  0
   38.2800   -6.3180    0.0000 C   0  0
   38.2800   -5.4930    0.0000 O   0  0
   45.4240   -1.3680    0.0000 C   0  0
   46.1390   -1.7800    0.0000 C   0  0
   46.1390   -2.6050    0.0000 C   0  0
   46.8540   -3.0180    0.0000 C   0  0
   46.8540   -3.8430    0.0000 C   0  0
   47.5680   -4.2550    0.0000 C   0  0
   47.5680   -5.0800    0.0000 C   0  0
   48.2820   -5.4930    0.0000 C   0  0
   48.2820   -6.3180    0.0000 C   0  0
   47.5680   -6.7300    0.0000 C   0  0
   46.8540   -6.3180    0.0000 C   0  0
   46.1390   -6.7300    0.0000 C   0  0
   45.4240   -6.3180    0.0000 C   0  0
   44.7100   -6.7300    0.0000 C   0  0
   43.9960   -6.3180    0.0000 C   0  0
   43.2810   -6.7300    0.0000 C   0  0
   42.5670   -6.3180    0.0000 C   0  0
   41.8520   -6.7300    0.0000 C   0  0
   41.8520   -7.5550    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:0/18:1(9Z))

> <Source_Id>
HMDB10063

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16718

> <Molecular_Formula>
C45H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.505446

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   39.0780  -10.1390    0.0000 C   0  0  1  0  0  0
   38.3640   -9.7270    0.0000 C   0  0
   37.6490  -10.1390    0.0000 C   0  0
   37.6490  -10.9640    0.0000 C   0  0
   38.3640  -11.3770    0.0000 C   0  0  2  0  0  0
   39.0780  -10.9640    0.0000 C   0  0
   39.7930   -9.7270    0.0000 O   0  0
   38.3640   -8.9020    0.0000 O   0  0
   38.3640  -12.2020    0.0000 O   0  0
   36.9350  -11.3770    0.0000 O   0  0
   36.9350   -9.7270    0.0000 O   0  0
   39.7930  -11.3770    0.0000 O   0  0
   40.5070   -7.6640    0.0000 C   0  0
   40.5070   -6.8390    0.0000 C   0  0  1  0  0  0
   39.7930   -6.4270    0.0000 C   0  0
   39.7930   -8.0770    0.0000 O   0  0
   39.0780   -6.8390    0.0000 O   0  0
   39.7930   -8.9020    0.0000 P   0  0
   40.6180   -8.9020    0.0000 O   0  0
   38.9680   -8.9020    0.0000 O   0  0
   41.2220   -6.4270    0.0000 O   0  0
   37.6490  -12.6140    0.0000 P   0  0
   37.2370  -11.9000    0.0000 O   0  0
   38.0620  -13.3290    0.0000 O   0  0
   36.9350  -13.0270    0.0000 O   0  0
   36.2200  -10.9640    0.0000 P   0  0
   36.6330  -10.2500    0.0000 O   0  0
   35.8080  -11.6790    0.0000 O   0  0
   35.5060  -10.5520    0.0000 O   0  0
   26.2180   -6.8390    0.0000 C   0  0
   26.9320   -6.4270    0.0000 C   0  0
   27.6470   -6.8390    0.0000 C   0  0
   28.3610   -6.4270    0.0000 C   0  0
   29.0760   -6.8390    0.0000 C   0  0
   29.7900   -6.4270    0.0000 C   0  0
   30.5050   -6.8390    0.0000 C   0  0
   31.2190   -6.4270    0.0000 C   0  0
   31.9340   -6.8390    0.0000 C   0  0
   32.6480   -6.4270    0.0000 C   0  0
   33.3630   -6.8390    0.0000 C   0  0
   34.0770   -6.4270    0.0000 C   0  0
   34.7920   -6.8390    0.0000 C   0  0
   35.5060   -6.4270    0.0000 C   0  0
   36.2200   -6.8390    0.0000 C   0  0
   36.9350   -6.4270    0.0000 C   0  0
   37.6490   -6.8390    0.0000 C   0  0
   38.3640   -6.4270    0.0000 C   0  0
   38.3640   -5.6020    0.0000 O   0  0
   45.5090   -3.9520    0.0000 C   0  0
   46.2230   -4.3640    0.0000 C   0  0
   46.9380   -3.9520    0.0000 C   0  0
   47.6520   -4.3640    0.0000 C   0  0
   48.3660   -3.9520    0.0000 C   0  0
   49.0810   -4.3640    0.0000 C   0  0
   49.0810   -5.1890    0.0000 C   0  0
   48.3660   -5.6020    0.0000 C   0  0
   48.3660   -6.4270    0.0000 C   0  0
   47.6520   -6.8390    0.0000 C   0  0
   46.9380   -6.4270    0.0000 C   0  0
   46.2230   -6.8390    0.0000 C   0  0
   45.5090   -6.4270    0.0000 C   0  0
   44.7940   -6.8390    0.0000 C   0  0
   44.0800   -6.4270    0.0000 C   0  0
   43.3650   -6.8390    0.0000 C   0  0
   42.6510   -6.4270    0.0000 C   0  0
   41.9360   -6.8390    0.0000 C   0  0
   41.9360   -7.6640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:0/18:2(9Z,12Z))

> <Source_Id>
HMDB10064

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16719

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   16.1420   -3.4480    0.0000 C   0  0  1  0  0  0
   16.8560   -3.8610    0.0000 C   0  0
   17.5710   -3.4480    0.0000 C   0  0
   17.5710   -2.6240    0.0000 C   0  0
   16.8560   -2.2110    0.0000 C   0  0  2  0  0  0
   16.1420   -2.6240    0.0000 C   0  0
   15.4270   -3.8610    0.0000 O   0  0
   16.8560   -4.6860    0.0000 O   0  0
   16.8560   -1.3860    0.0000 O   0  0
   18.2850   -2.2110    0.0000 O   0  0
   18.2850   -3.8610    0.0000 O   0  0
   15.4270   -2.2110    0.0000 O   0  0
   14.7130   -5.9240    0.0000 C   0  0
   14.7130   -6.7480    0.0000 C   0  0  1  0  0  0
   13.9980   -7.1610    0.0000 C   0  0
   15.4270   -5.5110    0.0000 O   0  0
   13.2840   -6.7480    0.0000 O   0  0
   15.4270   -4.6860    0.0000 P   0  0
   14.6020   -4.6860    0.0000 O   0  0
   16.2520   -4.6860    0.0000 O   0  0
   15.4270   -7.1610    0.0000 O   0  0
   17.5710   -0.9740    0.0000 P   0  0
   17.9830   -1.6880    0.0000 O   0  0
   17.1580   -0.2590    0.0000 O   0  0
   18.2850   -0.5610    0.0000 O   0  0
   19.0000   -2.6240    0.0000 P   0  0
   18.5870   -3.3380    0.0000 O   0  0
   19.4120   -1.9090    0.0000 O   0  0
   19.7140   -3.0360    0.0000 O   0  0
    0.4230   -6.7480    0.0000 C   0  0
    1.1380   -7.1610    0.0000 C   0  0
    1.8520   -6.7480    0.0000 C   0  0
    2.5670   -7.1610    0.0000 C   0  0
    3.2810   -6.7480    0.0000 C   0  0
    3.9960   -7.1610    0.0000 C   0  0
    4.7100   -6.7480    0.0000 C   0  0
    5.4250   -7.1610    0.0000 C   0  0
    6.1390   -6.7480    0.0000 C   0  0
    6.8540   -7.1610    0.0000 C   0  0
    7.5680   -6.7480    0.0000 C   0  0
    8.2820   -7.1610    0.0000 C   0  0
    8.9970   -6.7480    0.0000 C   0  0
    9.7120   -7.1610    0.0000 C   0  0
   10.4260   -6.7480    0.0000 C   0  0
   11.1400   -7.1610    0.0000 C   0  0
   11.8550   -6.7480    0.0000 C   0  0
   12.5690   -7.1610    0.0000 C   0  0
   12.5690   -7.9860    0.0000 O   0  0
   24.7150   -3.4480    0.0000 C   0  0
   24.0010   -3.0360    0.0000 C   0  0
   23.2860   -3.4480    0.0000 C   0  0
   22.5720   -3.0360    0.0000 C   0  0
   21.8580   -3.4480    0.0000 C   0  0
   21.1430   -3.0360    0.0000 C   0  0
   20.4280   -3.4480    0.0000 C   0  0
   20.4280   -4.2740    0.0000 C   0  0
   21.1430   -4.6860    0.0000 C   0  0
   21.1430   -5.5110    0.0000 C   0  0
   20.4280   -5.9240    0.0000 C   0  0
   20.4280   -6.7480    0.0000 C   0  0
   19.7140   -7.1610    0.0000 C   0  0
   19.0000   -6.7480    0.0000 C   0  0
   18.2850   -7.1610    0.0000 C   0  0
   17.5710   -6.7480    0.0000 C   0  0
   16.8560   -7.1610    0.0000 C   0  0
   16.1420   -6.7480    0.0000 C   0  0
   16.1420   -5.9240    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10065

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16720

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   39.1200  -10.0730    0.0000 C   0  0  1  0  0  0
   38.4060   -9.6600    0.0000 C   0  0
   37.6910  -10.0730    0.0000 C   0  0
   37.6910  -10.8980    0.0000 C   0  0
   38.4060  -11.3100    0.0000 C   0  0  2  0  0  0
   39.1200  -10.8980    0.0000 C   0  0
   39.8350   -9.6600    0.0000 O   0  0
   38.4060   -8.8350    0.0000 O   0  0
   38.4060  -12.1350    0.0000 O   0  0
   36.9770  -11.3100    0.0000 O   0  0
   36.9770   -9.6600    0.0000 O   0  0
   39.8350  -11.3100    0.0000 O   0  0
   40.5490   -7.5980    0.0000 C   0  0
   40.5490   -6.7730    0.0000 C   0  0  1  0  0  0
   39.8350   -6.3600    0.0000 C   0  0
   39.8350   -8.0100    0.0000 O   0  0
   39.1200   -6.7730    0.0000 O   0  0
   39.8350   -8.8350    0.0000 P   0  0
   40.6600   -8.8350    0.0000 O   0  0
   39.0100   -8.8350    0.0000 O   0  0
   41.2640   -6.3600    0.0000 O   0  0
   37.6910  -12.5480    0.0000 P   0  0
   37.2790  -11.8330    0.0000 O   0  0
   38.1040  -13.2620    0.0000 O   0  0
   36.9770  -12.9600    0.0000 O   0  0
   36.2620  -10.8980    0.0000 P   0  0
   36.6750  -10.1830    0.0000 O   0  0
   35.8500  -11.6120    0.0000 O   0  0
   35.5480  -10.4850    0.0000 O   0  0
   26.2600   -6.7730    0.0000 C   0  0
   26.9740   -6.3600    0.0000 C   0  0
   27.6890   -6.7730    0.0000 C   0  0
   28.4030   -6.3600    0.0000 C   0  0
   29.1180   -6.7730    0.0000 C   0  0
   29.8320   -6.3600    0.0000 C   0  0
   30.5470   -6.7730    0.0000 C   0  0
   31.2610   -6.3600    0.0000 C   0  0
   31.9760   -6.7730    0.0000 C   0  0
   32.6900   -6.3600    0.0000 C   0  0
   33.4050   -6.7730    0.0000 C   0  0
   34.1190   -6.3600    0.0000 C   0  0
   34.8340   -6.7730    0.0000 C   0  0
   35.5480   -6.3600    0.0000 C   0  0
   36.2620   -6.7730    0.0000 C   0  0
   36.9770   -6.3600    0.0000 C   0  0
   37.6910   -6.7730    0.0000 C   0  0
   38.4060   -6.3600    0.0000 C   0  0
   38.4060   -5.5350    0.0000 O   0  0
   46.2650   -2.6480    0.0000 C   0  0
   46.9800   -3.0600    0.0000 C   0  0
   47.6940   -2.6480    0.0000 C   0  0
   48.4080   -3.0600    0.0000 C   0  0
   48.4080   -3.8850    0.0000 C   0  0
   49.1230   -4.2980    0.0000 C   0  0
   49.1230   -5.1230    0.0000 C   0  0
   48.4080   -5.5350    0.0000 C   0  0
   48.4080   -6.3600    0.0000 C   0  0
   47.6940   -6.7730    0.0000 C   0  0
   46.9800   -6.3600    0.0000 C   0  0
   46.2650   -6.7730    0.0000 C   0  0
   45.5510   -6.3600    0.0000 C   0  0
   44.8360   -6.7730    0.0000 C   0  0
   44.1220   -6.3600    0.0000 C   0  0
   43.4070   -6.7730    0.0000 C   0  0
   42.6930   -6.3600    0.0000 C   0  0
   41.9780   -6.7730    0.0000 C   0  0
   41.9780   -7.5980    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10066

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16721

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   39.1920  -10.1290    0.0000 C   0  0  1  0  0  0
   38.4780   -9.7160    0.0000 C   0  0
   37.7630  -10.1290    0.0000 C   0  0
   37.7630  -10.9540    0.0000 C   0  0
   38.4780  -11.3660    0.0000 C   0  0  2  0  0  0
   39.1920  -10.9540    0.0000 C   0  0
   39.9060   -9.7160    0.0000 O   0  0
   38.4780   -8.8910    0.0000 O   0  0
   38.4780  -12.1910    0.0000 O   0  0
   37.0490  -11.3660    0.0000 O   0  0
   37.0490   -9.7160    0.0000 O   0  0
   39.9060  -11.3660    0.0000 O   0  0
   40.6210   -7.6540    0.0000 C   0  0
   40.6210   -6.8290    0.0000 C   0  0  1  0  0  0
   39.9060   -6.4160    0.0000 C   0  0
   39.9060   -8.0660    0.0000 O   0  0
   39.1920   -6.8290    0.0000 O   0  0
   39.9060   -8.8910    0.0000 P   0  0
   40.7320   -8.8910    0.0000 O   0  0
   39.0820   -8.8910    0.0000 O   0  0
   41.3360   -6.4160    0.0000 O   0  0
   37.7630  -12.6040    0.0000 P   0  0
   37.3510  -11.8890    0.0000 O   0  0
   38.1760  -13.3180    0.0000 O   0  0
   37.0490  -13.0160    0.0000 O   0  0
   36.3340  -10.9540    0.0000 P   0  0
   36.7470  -10.2390    0.0000 O   0  0
   35.9220  -11.6680    0.0000 O   0  0
   35.6200  -10.5410    0.0000 O   0  0
   26.3320   -6.8290    0.0000 C   0  0
   27.0460   -6.4160    0.0000 C   0  0
   27.7600   -6.8290    0.0000 C   0  0
   28.4750   -6.4160    0.0000 C   0  0
   29.1900   -6.8290    0.0000 C   0  0
   29.9040   -6.4160    0.0000 C   0  0
   30.6180   -6.8290    0.0000 C   0  0
   31.3330   -6.4160    0.0000 C   0  0
   32.0470   -6.8290    0.0000 C   0  0
   32.7620   -6.4160    0.0000 C   0  0
   33.4760   -6.8290    0.0000 C   0  0
   34.1910   -6.4160    0.0000 C   0  0
   34.9050   -6.8290    0.0000 C   0  0
   35.6200   -6.4160    0.0000 C   0  0
   36.3340   -6.8290    0.0000 C   0  0
   37.0490   -6.4160    0.0000 C   0  0
   37.7630   -6.8290    0.0000 C   0  0
   38.4780   -6.4160    0.0000 C   0  0
   38.4780   -5.5910    0.0000 O   0  0
   47.0510   -3.9410    0.0000 C   0  0
   47.7660   -4.3540    0.0000 C   0  0
   48.4800   -3.9410    0.0000 C   0  0
   49.1950   -4.3540    0.0000 C   0  0
   49.9090   -3.9410    0.0000 C   0  0
   50.6240   -4.3540    0.0000 C   0  0
   50.6240   -5.1790    0.0000 C   0  0
   49.9090   -5.5910    0.0000 C   0  0
   49.9090   -6.4160    0.0000 C   0  0
   49.1950   -6.8290    0.0000 C   0  0
   48.4800   -6.4160    0.0000 C   0  0
   47.7660   -6.8290    0.0000 C   0  0
   47.0510   -6.4160    0.0000 C   0  0
   46.3370   -6.8290    0.0000 C   0  0
   45.6220   -6.4160    0.0000 C   0  0
   44.9080   -6.8290    0.0000 C   0  0
   44.1930   -6.4160    0.0000 C   0  0
   43.4790   -6.8290    0.0000 C   0  0
   42.7640   -6.4160    0.0000 C   0  0
   42.0500   -6.8290    0.0000 C   0  0
   42.0500   -7.6540    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:0/20:2(11Z,14Z))

> <Source_Id>
HMDB10067

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16722

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   38.2530   -9.5340    0.0000 C   0  0  1  0  0  0
   37.5390   -9.1210    0.0000 C   0  0
   36.8240   -9.5340    0.0000 C   0  0
   36.8240  -10.3590    0.0000 C   0  0
   37.5390  -10.7710    0.0000 C   0  0  2  0  0  0
   38.2530  -10.3590    0.0000 C   0  0
   38.9680   -9.1210    0.0000 O   0  0
   37.5390   -8.2960    0.0000 O   0  0
   37.5390  -11.5960    0.0000 O   0  0
   36.1100  -10.7710    0.0000 O   0  0
   36.1100   -9.1210    0.0000 O   0  0
   38.9680  -10.7710    0.0000 O   0  0
   39.6820   -7.0590    0.0000 C   0  0
   39.6820   -6.2340    0.0000 C   0  0  1  0  0  0
   38.9680   -5.8210    0.0000 C   0  0
   38.9680   -7.4710    0.0000 O   0  0
   38.2530   -6.2340    0.0000 O   0  0
   38.9680   -8.2960    0.0000 P   0  0
   39.7920   -8.2960    0.0000 O   0  0
   38.1420   -8.2960    0.0000 O   0  0
   40.3960   -5.8210    0.0000 O   0  0
   36.8240  -12.0090    0.0000 P   0  0
   36.4120  -11.2940    0.0000 O   0  0
   37.2370  -12.7230    0.0000 O   0  0
   36.1100  -12.4210    0.0000 O   0  0
   35.3950  -10.3590    0.0000 P   0  0
   35.8080   -9.6440    0.0000 O   0  0
   34.9830  -11.0730    0.0000 O   0  0
   34.6810   -9.9460    0.0000 O   0  0
   25.3930   -6.2340    0.0000 C   0  0
   26.1070   -5.8210    0.0000 C   0  0
   26.8220   -6.2340    0.0000 C   0  0
   27.5360   -5.8210    0.0000 C   0  0
   28.2500   -6.2340    0.0000 C   0  0
   28.9650   -5.8210    0.0000 C   0  0
   29.6790   -6.2340    0.0000 C   0  0
   30.3940   -5.8210    0.0000 C   0  0
   31.1080   -6.2340    0.0000 C   0  0
   31.8230   -5.8210    0.0000 C   0  0
   32.5370   -6.2340    0.0000 C   0  0
   33.2520   -5.8210    0.0000 C   0  0
   33.9660   -6.2340    0.0000 C   0  0
   34.6810   -5.8210    0.0000 C   0  0
   35.3950   -6.2340    0.0000 C   0  0
   36.1100   -5.8210    0.0000 C   0  0
   36.8240   -6.2340    0.0000 C   0  0
   37.5390   -5.8210    0.0000 C   0  0
   37.5390   -4.9960    0.0000 O   0  0
   40.3960    1.6040    0.0000 C   0  0
   41.1110    1.1910    0.0000 C   0  0
   41.1110    0.3660    0.0000 C   0  0
   41.8250   -0.0460    0.0000 C   0  0
   41.8250   -0.8710    0.0000 C   0  0
   42.5400   -1.2840    0.0000 C   0  0
   42.5400   -2.1090    0.0000 C   0  0
   43.2540   -2.5210    0.0000 C   0  0
   43.9690   -2.1090    0.0000 C   0  0
   44.6830   -2.5210    0.0000 C   0  0
   44.6830   -3.3460    0.0000 C   0  0
   45.3980   -3.7590    0.0000 C   0  0
   45.3980   -4.5840    0.0000 C   0  0
   44.6830   -4.9960    0.0000 C   0  0
   44.6830   -5.8210    0.0000 C   0  0
   43.9690   -6.2340    0.0000 C   0  0
   43.2540   -5.8210    0.0000 C   0  0
   42.5400   -6.2340    0.0000 C   0  0
   41.8250   -5.8210    0.0000 C   0  0
   41.1110   -6.2340    0.0000 C   0  0
   41.1110   -7.0590    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10068

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16723

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.7470   -3.3110    0.0000 C   0  0  1  0  0  0
   16.4620   -3.7230    0.0000 C   0  0
   17.1760   -3.3110    0.0000 C   0  0
   17.1760   -2.4860    0.0000 C   0  0
   16.4620   -2.0730    0.0000 C   0  0  2  0  0  0
   15.7470   -2.4860    0.0000 C   0  0
   15.0330   -3.7230    0.0000 O   0  0
   16.4620   -4.5480    0.0000 O   0  0
   16.4620   -1.2480    0.0000 O   0  0
   17.8910   -2.0730    0.0000 O   0  0
   17.8910   -3.7230    0.0000 O   0  0
   15.0330   -2.0730    0.0000 O   0  0
   14.3180   -5.7860    0.0000 C   0  0
   14.3180   -6.6110    0.0000 C   0  0  1  0  0  0
   13.6040   -7.0230    0.0000 C   0  0
   15.0330   -5.3730    0.0000 O   0  0
   12.8890   -6.6110    0.0000 O   0  0
   15.0330   -4.5480    0.0000 P   0  0
   14.2080   -4.5480    0.0000 O   0  0
   15.8580   -4.5480    0.0000 O   0  0
   15.0330   -7.0230    0.0000 O   0  0
   17.1760   -0.8360    0.0000 P   0  0
   17.5890   -1.5500    0.0000 O   0  0
   16.7640   -0.1210    0.0000 O   0  0
   17.8910   -0.4230    0.0000 O   0  0
   18.6050   -2.4860    0.0000 P   0  0
   18.1930   -3.2000    0.0000 O   0  0
   19.0180   -1.7710    0.0000 O   0  0
   19.3200   -2.8980    0.0000 O   0  0
    0.0290   -6.6110    0.0000 C   0  0
    0.7430   -7.0230    0.0000 C   0  0
    1.4580   -6.6110    0.0000 C   0  0
    2.1720   -7.0230    0.0000 C   0  0
    2.8870   -6.6110    0.0000 C   0  0
    3.6010   -7.0230    0.0000 C   0  0
    4.3160   -6.6110    0.0000 C   0  0
    5.0300   -7.0230    0.0000 C   0  0
    5.7450   -6.6110    0.0000 C   0  0
    6.4590   -7.0230    0.0000 C   0  0
    7.1740   -6.6110    0.0000 C   0  0
    7.8880   -7.0230    0.0000 C   0  0
    8.6020   -6.6110    0.0000 C   0  0
    9.3170   -7.0230    0.0000 C   0  0
   10.0320   -6.6110    0.0000 C   0  0
   10.7460   -7.0230    0.0000 C   0  0
   11.4600   -6.6110    0.0000 C   0  0
   12.1750   -7.0230    0.0000 C   0  0
   12.1750   -7.8480    0.0000 O   0  0
   18.6050   -5.7860    0.0000 C   0  0
   19.3200   -5.3730    0.0000 C   0  0
   19.3200   -4.5480    0.0000 C   0  0
   20.0340   -4.1360    0.0000 C   0  0
   20.0340   -3.3110    0.0000 C   0  0
   20.7480   -2.8980    0.0000 C   0  0
   21.4630   -3.3110    0.0000 C   0  0
   21.4630   -4.1360    0.0000 C   0  0
   22.1780   -4.5480    0.0000 C   0  0
   22.1780   -5.3730    0.0000 C   0  0
   21.4630   -5.7860    0.0000 C   0  0
   21.4630   -6.6110    0.0000 C   0  0
   20.7480   -7.0230    0.0000 C   0  0
   20.0340   -6.6110    0.0000 C   0  0
   19.3200   -7.0230    0.0000 C   0  0
   18.6050   -6.6110    0.0000 C   0  0
   17.8910   -7.0230    0.0000 C   0  0
   17.1760   -6.6110    0.0000 C   0  0
   16.4620   -7.0230    0.0000 C   0  0
   15.7470   -6.6110    0.0000 C   0  0
   15.7470   -5.7860    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10069

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16724

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   38.3550   -9.8870    0.0000 C   0  0  1  0  0  0
   37.6410   -9.4750    0.0000 C   0  0
   36.9260   -9.8870    0.0000 C   0  0
   36.9260  -10.7120    0.0000 C   0  0
   37.6410  -11.1250    0.0000 C   0  0  2  0  0  0
   38.3550  -10.7120    0.0000 C   0  0
   39.0700   -9.4750    0.0000 O   0  0
   37.6410   -8.6500    0.0000 O   0  0
   37.6410  -11.9500    0.0000 O   0  0
   36.2120  -11.1250    0.0000 O   0  0
   36.2120   -9.4750    0.0000 O   0  0
   39.0700  -11.1250    0.0000 O   0  0
   39.7840   -7.4120    0.0000 C   0  0
   39.7840   -6.5870    0.0000 C   0  0  1  0  0  0
   39.0700   -6.1750    0.0000 C   0  0
   39.0700   -7.8250    0.0000 O   0  0
   38.3550   -6.5870    0.0000 O   0  0
   39.0700   -8.6500    0.0000 P   0  0
   39.8950   -8.6500    0.0000 O   0  0
   38.2450   -8.6500    0.0000 O   0  0
   40.4980   -6.1750    0.0000 O   0  0
   36.9260  -12.3620    0.0000 P   0  0
   36.5140  -11.6480    0.0000 O   0  0
   37.3390  -13.0770    0.0000 O   0  0
   36.2120  -12.7750    0.0000 O   0  0
   35.4970  -10.7120    0.0000 P   0  0
   35.9100   -9.9980    0.0000 O   0  0
   35.0850  -11.4270    0.0000 O   0  0
   34.7830  -10.3000    0.0000 O   0  0
   25.4950   -6.5870    0.0000 C   0  0
   26.2090   -6.1750    0.0000 C   0  0
   26.9240   -6.5870    0.0000 C   0  0
   27.6380   -6.1750    0.0000 C   0  0
   28.3520   -6.5870    0.0000 C   0  0
   29.0670   -6.1750    0.0000 C   0  0
   29.7820   -6.5870    0.0000 C   0  0
   30.4960   -6.1750    0.0000 C   0  0
   31.2100   -6.5870    0.0000 C   0  0
   31.9250   -6.1750    0.0000 C   0  0
   32.6390   -6.5870    0.0000 C   0  0
   33.3540   -6.1750    0.0000 C   0  0
   34.0680   -6.5870    0.0000 C   0  0
   34.7830   -6.1750    0.0000 C   0  0
   35.4970   -6.5870    0.0000 C   0  0
   36.2120   -6.1750    0.0000 C   0  0
   36.9260   -6.5870    0.0000 C   0  0
   37.6410   -6.1750    0.0000 C   0  0
   37.6410   -5.3500    0.0000 O   0  0
   44.0710   -4.9370    0.0000 C   0  0
   43.3560   -5.3500    0.0000 C   0  0
   42.6420   -4.9370    0.0000 C   0  0
   42.6420   -4.1120    0.0000 C   0  0
   41.9280   -3.7000    0.0000 C   0  0
   41.9280   -2.8750    0.0000 C   0  0
   42.6420   -2.4620    0.0000 C   0  0
   43.3560   -2.8750    0.0000 C   0  0
   44.0710   -2.4620    0.0000 C   0  0
   44.7850   -2.8750    0.0000 C   0  0
   44.7850   -3.7000    0.0000 C   0  0
   45.5000   -4.1120    0.0000 C   0  0
   45.5000   -4.9370    0.0000 C   0  0
   44.7850   -5.3500    0.0000 C   0  0
   44.7850   -6.1750    0.0000 C   0  0
   44.0710   -6.5870    0.0000 C   0  0
   43.3560   -6.1750    0.0000 C   0  0
   42.6420   -6.5870    0.0000 C   0  0
   41.9280   -6.1750    0.0000 C   0  0
   41.2130   -6.5870    0.0000 C   0  0
   41.2130   -7.4120    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10070

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16725

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.3800   -2.8100    0.0000 C   0  0  1  0  0  0
   16.0940   -3.2220    0.0000 C   0  0
   16.8090   -2.8100    0.0000 C   0  0
   16.8090   -1.9850    0.0000 C   0  0
   16.0940   -1.5720    0.0000 C   0  0  2  0  0  0
   15.3800   -1.9850    0.0000 C   0  0
   14.6650   -3.2220    0.0000 O   0  0
   16.0940   -4.0480    0.0000 O   0  0
   16.0940   -0.7480    0.0000 O   0  0
   17.5230   -1.5720    0.0000 O   0  0
   17.5230   -3.2220    0.0000 O   0  0
   14.6650   -1.5720    0.0000 O   0  0
   13.9510   -5.2850    0.0000 C   0  0
   13.9510   -6.1100    0.0000 C   0  0  1  0  0  0
   13.2360   -6.5220    0.0000 C   0  0
   14.6650   -4.8720    0.0000 O   0  0
   12.5220   -6.1100    0.0000 O   0  0
   14.6650   -4.0480    0.0000 P   0  0
   13.8400   -4.0480    0.0000 O   0  0
   15.4900   -4.0480    0.0000 O   0  0
   14.6650   -6.5220    0.0000 O   0  0
   16.8090   -0.3350    0.0000 P   0  0
   17.2210   -1.0490    0.0000 O   0  0
   16.3960    0.3800    0.0000 O   0  0
   17.5230    0.0780    0.0000 O   0  0
   18.2380   -1.9850    0.0000 P   0  0
   17.8250   -2.6990    0.0000 O   0  0
   18.6500   -1.2700    0.0000 O   0  0
   18.9520   -2.3980    0.0000 O   0  0
   -0.3390   -6.1100    0.0000 C   0  0
    0.3760   -6.5220    0.0000 C   0  0
    1.0900   -6.1100    0.0000 C   0  0
    1.8050   -6.5220    0.0000 C   0  0
    2.5190   -6.1100    0.0000 C   0  0
    3.2340   -6.5220    0.0000 C   0  0
    3.9480   -6.1100    0.0000 C   0  0
    4.6630   -6.5220    0.0000 C   0  0
    5.3770   -6.1100    0.0000 C   0  0
    6.0920   -6.5220    0.0000 C   0  0
    6.8060   -6.1100    0.0000 C   0  0
    7.5210   -6.5220    0.0000 C   0  0
    8.2350   -6.1100    0.0000 C   0  0
    8.9500   -6.5220    0.0000 C   0  0
    9.6640   -6.1100    0.0000 C   0  0
   10.3780   -6.5220    0.0000 C   0  0
   11.0930   -6.1100    0.0000 C   0  0
   11.8070   -6.5220    0.0000 C   0  0
   11.8070   -7.3480    0.0000 O   0  0
   24.6680   -8.9980    0.0000 C   0  0
   23.9530   -8.5850    0.0000 C   0  0
   23.2390   -8.9980    0.0000 C   0  0
   22.5240   -8.5850    0.0000 C   0  0
   22.5240   -7.7600    0.0000 C   0  0
   21.8100   -7.3480    0.0000 C   0  0
   21.8100   -6.5220    0.0000 C   0  0
   22.5240   -6.1100    0.0000 C   0  0
   22.5240   -5.2850    0.0000 C   0  0
   21.8100   -4.8720    0.0000 C   0  0
   21.0960   -5.2850    0.0000 C   0  0
   21.0960   -6.1100    0.0000 C   0  0
   20.3810   -6.5220    0.0000 C   0  0
   19.6670   -6.1100    0.0000 C   0  0
   18.9520   -6.5220    0.0000 C   0  0
   18.2380   -6.1100    0.0000 C   0  0
   17.5230   -6.5220    0.0000 C   0  0
   16.8090   -6.1100    0.0000 C   0  0
   16.0940   -6.5220    0.0000 C   0  0
   15.3800   -6.1100    0.0000 C   0  0
   15.3800   -5.2850    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10071

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16726

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.8670   -2.8440    0.0000 C   0  0  1  0  0  0
   16.5820   -3.2570    0.0000 C   0  0
   17.2960   -2.8440    0.0000 C   0  0
   17.2960   -2.0190    0.0000 C   0  0
   16.5820   -1.6070    0.0000 C   0  0  2  0  0  0
   15.8670   -2.0190    0.0000 C   0  0
   15.1530   -3.2570    0.0000 O   0  0
   16.5820   -4.0820    0.0000 O   0  0
   16.5820   -0.7820    0.0000 O   0  0
   18.0110   -1.6070    0.0000 O   0  0
   18.0110   -3.2570    0.0000 O   0  0
   15.1530   -1.6070    0.0000 O   0  0
   14.4380   -5.3190    0.0000 C   0  0
   14.4380   -6.1440    0.0000 C   0  0  1  0  0  0
   13.7240   -6.5570    0.0000 C   0  0
   15.1530   -4.9070    0.0000 O   0  0
   13.0090   -6.1440    0.0000 O   0  0
   15.1530   -4.0820    0.0000 P   0  0
   14.3280   -4.0820    0.0000 O   0  0
   15.9780   -4.0820    0.0000 O   0  0
   15.1530   -6.5570    0.0000 O   0  0
   17.2960   -0.3690    0.0000 P   0  0
   17.7090   -1.0840    0.0000 O   0  0
   16.8840    0.3450    0.0000 O   0  0
   18.0110    0.0430    0.0000 O   0  0
   18.7250   -2.0190    0.0000 P   0  0
   18.3130   -2.7340    0.0000 O   0  0
   19.1380   -1.3050    0.0000 O   0  0
   19.4400   -2.4320    0.0000 O   0  0
    9.4370   -7.3820    0.0000 C   0  0
    8.7230   -7.7940    0.0000 C   0  0
    8.0080   -7.3820    0.0000 C   0  0
    7.2940   -7.7940    0.0000 C   0  0
    6.5790   -7.3820    0.0000 C   0  0
    5.8650   -7.7940    0.0000 C   0  0
    5.1500   -7.3820    0.0000 C   0  0
    5.1500   -6.5570    0.0000 C   0  0
    5.8650   -6.1440    0.0000 C   0  0
    6.5790   -6.5570    0.0000 C   0  0
    7.2940   -6.1440    0.0000 C   0  0
    8.0080   -6.5570    0.0000 C   0  0
    8.7230   -6.1440    0.0000 C   0  0
    9.4370   -6.5570    0.0000 C   0  0
   10.1520   -6.1440    0.0000 C   0  0
   10.8660   -6.5570    0.0000 C   0  0
   11.5800   -6.1440    0.0000 C   0  0
   12.2950   -6.5570    0.0000 C   0  0
   12.2950   -7.3820    0.0000 O   0  0
   26.5840   -6.5570    0.0000 C   0  0
   25.8700   -6.1440    0.0000 C   0  0
   25.1550   -6.5570    0.0000 C   0  0
   24.4410   -6.1440    0.0000 C   0  0
   23.7260   -6.5570    0.0000 C   0  0
   23.0120   -6.1440    0.0000 C   0  0
   22.2980   -6.5570    0.0000 C   0  0
   21.5830   -6.1440    0.0000 C   0  0
   20.8690   -6.5570    0.0000 C   0  0
   20.1540   -6.1440    0.0000 C   0  0
   19.4400   -6.5570    0.0000 C   0  0
   18.7250   -6.1440    0.0000 C   0  0
   18.0110   -6.5570    0.0000 C   0  0
   17.2960   -6.1440    0.0000 C   0  0
   16.5820   -6.5570    0.0000 C   0  0
   15.8670   -6.1440    0.0000 C   0  0
   15.8670   -5.3190    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/16:0)

> <Source_Id>
HMDB10072

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16727

> <Molecular_Formula>
C43H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   28.0020  -10.4070    0.0000 C   0  0  1  0  0  0
   27.2880   -9.9940    0.0000 C   0  0
   26.5740  -10.4070    0.0000 C   0  0
   26.5740  -11.2320    0.0000 C   0  0
   27.2880  -11.6440    0.0000 C   0  0  2  0  0  0
   28.0020  -11.2320    0.0000 C   0  0
   28.7170   -9.9940    0.0000 O   0  0
   27.2880   -9.1690    0.0000 O   0  0
   27.2880  -12.4690    0.0000 O   0  0
   25.8590  -11.6440    0.0000 O   0  0
   25.8590   -9.9940    0.0000 O   0  0
   28.7170  -11.6440    0.0000 O   0  0
   29.4310   -7.9320    0.0000 C   0  0
   29.4310   -7.1070    0.0000 C   0  0  1  0  0  0
   28.7170   -6.6940    0.0000 C   0  0
   28.7170   -8.3440    0.0000 O   0  0
   28.0020   -7.1070    0.0000 O   0  0
   28.7170   -9.1690    0.0000 P   0  0
   29.5420   -9.1690    0.0000 O   0  0
   27.8920   -9.1690    0.0000 O   0  0
   30.1460   -6.6940    0.0000 O   0  0
   26.5740  -12.8820    0.0000 P   0  0
   26.1610  -12.1680    0.0000 O   0  0
   26.9860  -13.5960    0.0000 O   0  0
   25.8590  -13.2940    0.0000 O   0  0
   25.1450  -11.2320    0.0000 P   0  0
   25.5570  -10.5180    0.0000 O   0  0
   24.7320  -11.9460    0.0000 O   0  0
   24.4300  -10.8190    0.0000 O   0  0
   21.5720  -10.8190    0.0000 C   0  0
   20.8580  -10.4070    0.0000 C   0  0
   20.8580   -9.5820    0.0000 C   0  0
   20.1430   -9.1690    0.0000 C   0  0
   20.1430   -8.3440    0.0000 C   0  0
   19.4290   -7.9320    0.0000 C   0  0
   19.4290   -7.1070    0.0000 C   0  0
   20.1430   -6.6940    0.0000 C   0  0
   20.8580   -7.1070    0.0000 C   0  0
   21.5720   -6.6940    0.0000 C   0  0
   22.2870   -7.1070    0.0000 C   0  0
   23.0010   -6.6940    0.0000 C   0  0
   23.7160   -7.1070    0.0000 C   0  0
   24.4300   -6.6940    0.0000 C   0  0
   25.1450   -7.1070    0.0000 C   0  0
   25.8590   -6.6940    0.0000 C   0  0
   26.5740   -7.1070    0.0000 C   0  0
   27.2880   -6.6940    0.0000 C   0  0
   27.2880   -5.8690    0.0000 O   0  0
   35.1470   -2.9820    0.0000 C   0  0
   35.8620   -3.3940    0.0000 C   0  0
   35.8620   -4.2190    0.0000 C   0  0
   36.5760   -4.6320    0.0000 C   0  0
   36.5760   -5.4570    0.0000 C   0  0
   37.2910   -5.8690    0.0000 C   0  0
   37.2910   -6.6940    0.0000 C   0  0
   36.5760   -7.1070    0.0000 C   0  0
   35.8620   -6.6940    0.0000 C   0  0
   35.1470   -7.1070    0.0000 C   0  0
   34.4330   -6.6940    0.0000 C   0  0
   33.7180   -7.1070    0.0000 C   0  0
   33.0040   -6.6940    0.0000 C   0  0
   32.2890   -7.1070    0.0000 C   0  0
   31.5750   -6.6940    0.0000 C   0  0
   30.8600   -7.1070    0.0000 C   0  0
   30.8600   -7.9320    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB10073

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16728

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.1750   -2.8300    0.0000 C   0  0  1  0  0  0
   15.8900   -3.2420    0.0000 C   0  0
   16.6040   -2.8300    0.0000 C   0  0
   16.6040   -2.0050    0.0000 C   0  0
   15.8900   -1.5920    0.0000 C   0  0  2  0  0  0
   15.1750   -2.0050    0.0000 C   0  0
   14.4610   -3.2420    0.0000 O   0  0
   15.8900   -4.0670    0.0000 O   0  0
   15.8900   -0.7670    0.0000 O   0  0
   17.3180   -1.5920    0.0000 O   0  0
   17.3180   -3.2420    0.0000 O   0  0
   14.4610   -1.5920    0.0000 O   0  0
   13.7460   -5.3050    0.0000 C   0  0
   13.7460   -6.1300    0.0000 C   0  0  1  0  0  0
   13.0320   -6.5420    0.0000 C   0  0
   14.4610   -4.8920    0.0000 O   0  0
   12.3170   -6.1300    0.0000 O   0  0
   14.4610   -4.0670    0.0000 P   0  0
   13.6360   -4.0670    0.0000 O   0  0
   15.2860   -4.0670    0.0000 O   0  0
   14.4610   -6.5420    0.0000 O   0  0
   16.6040   -0.3550    0.0000 P   0  0
   17.0160   -1.0690    0.0000 O   0  0
   16.1920    0.3600    0.0000 O   0  0
   17.3180    0.0580    0.0000 O   0  0
   18.0330   -2.0050    0.0000 P   0  0
   17.6200   -2.7190    0.0000 O   0  0
   18.4460   -1.2900    0.0000 O   0  0
   18.7470   -2.4170    0.0000 O   0  0
    8.7450   -7.3670    0.0000 C   0  0
    8.0300   -7.7800    0.0000 C   0  0
    7.3160   -7.3670    0.0000 C   0  0
    6.6010   -7.7800    0.0000 C   0  0
    5.8870   -7.3670    0.0000 C   0  0
    5.1720   -7.7800    0.0000 C   0  0
    4.4580   -7.3670    0.0000 C   0  0
    4.4580   -6.5420    0.0000 C   0  0
    5.1720   -6.1300    0.0000 C   0  0
    5.8870   -6.5420    0.0000 C   0  0
    6.6010   -6.1300    0.0000 C   0  0
    7.3160   -6.5420    0.0000 C   0  0
    8.0300   -6.1300    0.0000 C   0  0
    8.7450   -6.5420    0.0000 C   0  0
    9.4590   -6.1300    0.0000 C   0  0
   10.1740   -6.5420    0.0000 C   0  0
   10.8880   -6.1300    0.0000 C   0  0
   11.6030   -6.5420    0.0000 C   0  0
   11.6030   -7.3670    0.0000 O   0  0
   27.3210   -6.5420    0.0000 C   0  0
   26.6070   -6.1300    0.0000 C   0  0
   25.8920   -6.5420    0.0000 C   0  0
   25.1780   -6.1300    0.0000 C   0  0
   24.4630   -6.5420    0.0000 C   0  0
   23.7490   -6.1300    0.0000 C   0  0
   23.0340   -6.5420    0.0000 C   0  0
   22.3200   -6.1300    0.0000 C   0  0
   21.6050   -6.5420    0.0000 C   0  0
   20.8910   -6.1300    0.0000 C   0  0
   20.1760   -6.5420    0.0000 C   0  0
   19.4620   -6.1300    0.0000 C   0  0
   18.7470   -6.5420    0.0000 C   0  0
   18.0330   -6.1300    0.0000 C   0  0
   17.3180   -6.5420    0.0000 C   0  0
   16.6040   -6.1300    0.0000 C   0  0
   15.8900   -6.5420    0.0000 C   0  0
   15.1750   -6.1300    0.0000 C   0  0
   15.1750   -5.3050    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/18:0)

> <Source_Id>
HMDB10074

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16729

> <Molecular_Formula>
C45H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.505446

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   28.1090  -10.3880    0.0000 C   0  0  1  0  0  0
   27.3950   -9.9760    0.0000 C   0  0
   26.6800  -10.3880    0.0000 C   0  0
   26.6800  -11.2130    0.0000 C   0  0
   27.3950  -11.6260    0.0000 C   0  0  2  0  0  0
   28.1090  -11.2130    0.0000 C   0  0
   28.8240   -9.9760    0.0000 O   0  0
   27.3950   -9.1510    0.0000 O   0  0
   27.3950  -12.4510    0.0000 O   0  0
   25.9660  -11.6260    0.0000 O   0  0
   25.9660   -9.9760    0.0000 O   0  0
   28.8240  -11.6260    0.0000 O   0  0
   29.5380   -7.9130    0.0000 C   0  0
   29.5380   -7.0880    0.0000 C   0  0  1  0  0  0
   28.8240   -6.6760    0.0000 C   0  0
   28.8240   -8.3260    0.0000 O   0  0
   28.1090   -7.0880    0.0000 O   0  0
   28.8240   -9.1510    0.0000 P   0  0
   29.6490   -9.1510    0.0000 O   0  0
   27.9990   -9.1510    0.0000 O   0  0
   30.2520   -6.6760    0.0000 O   0  0
   26.6800  -12.8630    0.0000 P   0  0
   26.2680  -12.1490    0.0000 O   0  0
   27.0930  -13.5780    0.0000 O   0  0
   25.9660  -13.2760    0.0000 O   0  0
   25.2510  -11.2130    0.0000 P   0  0
   25.6640  -10.4990    0.0000 O   0  0
   24.8390  -11.9280    0.0000 O   0  0
   24.5370  -10.8010    0.0000 O   0  0
   21.6790  -10.8010    0.0000 C   0  0
   20.9640  -10.3880    0.0000 C   0  0
   20.9640   -9.5630    0.0000 C   0  0
   20.2500   -9.1510    0.0000 C   0  0
   20.2500   -8.3260    0.0000 C   0  0
   19.5350   -7.9130    0.0000 C   0  0
   19.5350   -7.0880    0.0000 C   0  0
   20.2500   -6.6760    0.0000 C   0  0
   20.9640   -7.0880    0.0000 C   0  0
   21.6790   -6.6760    0.0000 C   0  0
   22.3930   -7.0880    0.0000 C   0  0
   23.1080   -6.6760    0.0000 C   0  0
   23.8220   -7.0880    0.0000 C   0  0
   24.5370   -6.6760    0.0000 C   0  0
   25.2510   -7.0880    0.0000 C   0  0
   25.9660   -6.6760    0.0000 C   0  0
   26.6800   -7.0880    0.0000 C   0  0
   27.3950   -6.6760    0.0000 C   0  0
   27.3950   -5.8510    0.0000 O   0  0
   36.6830   -2.9630    0.0000 C   0  0
   37.3970   -3.3760    0.0000 C   0  0
   37.3970   -4.2010    0.0000 C   0  0
   38.1120   -4.6130    0.0000 C   0  0
   38.1120   -5.4380    0.0000 C   0  0
   38.8260   -5.8510    0.0000 C   0  0
   38.8260   -6.6760    0.0000 C   0  0
   38.1120   -7.0880    0.0000 C   0  0
   37.3970   -6.6760    0.0000 C   0  0
   36.6830   -7.0880    0.0000 C   0  0
   35.9680   -6.6760    0.0000 C   0  0
   35.2540   -7.0880    0.0000 C   0  0
   34.5390   -6.6760    0.0000 C   0  0
   33.8250   -7.0880    0.0000 C   0  0
   33.1100   -6.6760    0.0000 C   0  0
   32.3960   -7.0880    0.0000 C   0  0
   31.6820   -6.6760    0.0000 C   0  0
   30.9670   -7.0880    0.0000 C   0  0
   30.9670   -7.9130    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10075

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16730

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   27.8780  -10.2430    0.0000 C   0  0  1  0  0  0
   27.1640   -9.8300    0.0000 C   0  0
   26.4490  -10.2430    0.0000 C   0  0
   26.4490  -11.0680    0.0000 C   0  0
   27.1640  -11.4800    0.0000 C   0  0  2  0  0  0
   27.8780  -11.0680    0.0000 C   0  0
   28.5920   -9.8300    0.0000 O   0  0
   27.1640   -9.0050    0.0000 O   0  0
   27.1640  -12.3050    0.0000 O   0  0
   25.7340  -11.4800    0.0000 O   0  0
   25.7340   -9.8300    0.0000 O   0  0
   28.5920  -11.4800    0.0000 O   0  0
   29.3070   -7.7680    0.0000 C   0  0
   29.3070   -6.9430    0.0000 C   0  0  1  0  0  0
   28.5920   -6.5300    0.0000 C   0  0
   28.5920   -8.1800    0.0000 O   0  0
   27.8780   -6.9430    0.0000 O   0  0
   28.5920   -9.0050    0.0000 P   0  0
   29.4170   -9.0050    0.0000 O   0  0
   27.7670   -9.0050    0.0000 O   0  0
   30.0210   -6.5300    0.0000 O   0  0
   26.4490  -12.7180    0.0000 P   0  0
   26.0360  -12.0030    0.0000 O   0  0
   26.8620  -13.4320    0.0000 O   0  0
   25.7340  -13.1300    0.0000 O   0  0
   25.0200  -11.0680    0.0000 P   0  0
   25.4330  -10.3530    0.0000 O   0  0
   24.6080  -11.7820    0.0000 O   0  0
   24.3060  -10.6550    0.0000 O   0  0
   21.4480  -10.6550    0.0000 C   0  0
   20.7330  -10.2430    0.0000 C   0  0
   20.7330   -9.4180    0.0000 C   0  0
   20.0190   -9.0050    0.0000 C   0  0
   20.0190   -8.1800    0.0000 C   0  0
   19.3040   -7.7680    0.0000 C   0  0
   19.3040   -6.9430    0.0000 C   0  0
   20.0190   -6.5300    0.0000 C   0  0
   20.7330   -6.9430    0.0000 C   0  0
   21.4480   -6.5300    0.0000 C   0  0
   22.1620   -6.9430    0.0000 C   0  0
   22.8770   -6.5300    0.0000 C   0  0
   23.5910   -6.9430    0.0000 C   0  0
   24.3060   -6.5300    0.0000 C   0  0
   25.0200   -6.9430    0.0000 C   0  0
   25.7340   -6.5300    0.0000 C   0  0
   26.4490   -6.9430    0.0000 C   0  0
   27.1640   -6.5300    0.0000 C   0  0
   27.1640   -5.7050    0.0000 O   0  0
   34.3080   -1.5800    0.0000 C   0  0
   35.0230   -1.9930    0.0000 C   0  0
   35.0230   -2.8180    0.0000 C   0  0
   35.7370   -3.2300    0.0000 C   0  0
   35.7370   -4.0550    0.0000 C   0  0
   36.4520   -4.4680    0.0000 C   0  0
   36.4520   -5.2930    0.0000 C   0  0
   37.1660   -5.7050    0.0000 C   0  0
   37.1660   -6.5300    0.0000 C   0  0
   36.4520   -6.9430    0.0000 C   0  0
   35.7370   -6.5300    0.0000 C   0  0
   35.0230   -6.9430    0.0000 C   0  0
   34.3080   -6.5300    0.0000 C   0  0
   33.5940   -6.9430    0.0000 C   0  0
   32.8790   -6.5300    0.0000 C   0  0
   32.1650   -6.9430    0.0000 C   0  0
   31.4500   -6.5300    0.0000 C   0  0
   30.7360   -6.9430    0.0000 C   0  0
   30.7360   -7.7680    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10076

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16731

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   27.9620  -10.3520    0.0000 C   0  0  1  0  0  0
   27.2480   -9.9390    0.0000 C   0  0
   26.5330  -10.3520    0.0000 C   0  0
   26.5330  -11.1770    0.0000 C   0  0
   27.2480  -11.5890    0.0000 C   0  0  2  0  0  0
   27.9620  -11.1770    0.0000 C   0  0
   28.6760   -9.9390    0.0000 O   0  0
   27.2480   -9.1140    0.0000 O   0  0
   27.2480  -12.4140    0.0000 O   0  0
   25.8190  -11.5890    0.0000 O   0  0
   25.8190   -9.9390    0.0000 O   0  0
   28.6760  -11.5890    0.0000 O   0  0
   29.3910   -7.8770    0.0000 C   0  0
   29.3910   -7.0520    0.0000 C   0  0  1  0  0  0
   28.6760   -6.6390    0.0000 C   0  0
   28.6760   -8.2890    0.0000 O   0  0
   27.9620   -7.0520    0.0000 O   0  0
   28.6760   -9.1140    0.0000 P   0  0
   29.5020   -9.1140    0.0000 O   0  0
   27.8520   -9.1140    0.0000 O   0  0
   30.1050   -6.6390    0.0000 O   0  0
   26.5330  -12.8270    0.0000 P   0  0
   26.1210  -12.1120    0.0000 O   0  0
   26.9460  -13.5410    0.0000 O   0  0
   25.8190  -13.2390    0.0000 O   0  0
   25.1040  -11.1770    0.0000 P   0  0
   25.5170  -10.4620    0.0000 O   0  0
   24.6920  -11.8910    0.0000 O   0  0
   24.3900  -10.7640    0.0000 O   0  0
   21.5320  -10.7640    0.0000 C   0  0
   20.8170  -10.3520    0.0000 C   0  0
   20.8170   -9.5270    0.0000 C   0  0
   20.1030   -9.1140    0.0000 C   0  0
   20.1030   -8.2890    0.0000 C   0  0
   19.3880   -7.8770    0.0000 C   0  0
   19.3880   -7.0520    0.0000 C   0  0
   20.1030   -6.6390    0.0000 C   0  0
   20.8170   -7.0520    0.0000 C   0  0
   21.5320   -6.6390    0.0000 C   0  0
   22.2460   -7.0520    0.0000 C   0  0
   22.9610   -6.6390    0.0000 C   0  0
   23.6750   -7.0520    0.0000 C   0  0
   24.3900   -6.6390    0.0000 C   0  0
   25.1040   -7.0520    0.0000 C   0  0
   25.8190   -6.6390    0.0000 C   0  0
   26.5330   -7.0520    0.0000 C   0  0
   27.2480   -6.6390    0.0000 C   0  0
   27.2480   -5.8140    0.0000 O   0  0
   34.3920   -4.1640    0.0000 C   0  0
   35.1070   -4.5770    0.0000 C   0  0
   35.8210   -4.1640    0.0000 C   0  0
   36.5360   -4.5770    0.0000 C   0  0
   37.2500   -4.1640    0.0000 C   0  0
   37.9650   -4.5770    0.0000 C   0  0
   37.9650   -5.4020    0.0000 C   0  0
   37.2500   -5.8140    0.0000 C   0  0
   37.2500   -6.6390    0.0000 C   0  0
   36.5360   -7.0520    0.0000 C   0  0
   35.8210   -6.6390    0.0000 C   0  0
   35.1070   -7.0520    0.0000 C   0  0
   34.3920   -6.6390    0.0000 C   0  0
   33.6780   -7.0520    0.0000 C   0  0
   32.9630   -6.6390    0.0000 C   0  0
   32.2490   -7.0520    0.0000 C   0  0
   31.5340   -6.6390    0.0000 C   0  0
   30.8200   -7.0520    0.0000 C   0  0
   30.8200   -7.8770    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10077

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16732

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.6270   -3.3150    0.0000 C   0  0  1  0  0  0
   16.3410   -3.7280    0.0000 C   0  0
   17.0560   -3.3150    0.0000 C   0  0
   17.0560   -2.4900    0.0000 C   0  0
   16.3410   -2.0780    0.0000 C   0  0  2  0  0  0
   15.6270   -2.4900    0.0000 C   0  0
   14.9120   -3.7280    0.0000 O   0  0
   16.3410   -4.5520    0.0000 O   0  0
   16.3410   -1.2520    0.0000 O   0  0
   17.7700   -2.0780    0.0000 O   0  0
   17.7700   -3.7280    0.0000 O   0  0
   14.9120   -2.0780    0.0000 O   0  0
   14.1980   -5.7900    0.0000 C   0  0
   14.1980   -6.6150    0.0000 C   0  0  1  0  0  0
   13.4840   -7.0280    0.0000 C   0  0
   14.9120   -5.3780    0.0000 O   0  0
   12.7690   -6.6150    0.0000 O   0  0
   14.9120   -4.5520    0.0000 P   0  0
   14.0870   -4.5520    0.0000 O   0  0
   15.7370   -4.5520    0.0000 O   0  0
   14.9120   -7.0280    0.0000 O   0  0
   17.0560   -0.8400    0.0000 P   0  0
   17.4680   -1.5540    0.0000 O   0  0
   16.6430   -0.1260    0.0000 O   0  0
   17.7700   -0.4280    0.0000 O   0  0
   18.4850   -2.4900    0.0000 P   0  0
   18.0720   -3.2040    0.0000 O   0  0
   18.8970   -1.7760    0.0000 O   0  0
   19.1990   -2.9020    0.0000 O   0  0
    9.1970   -7.8520    0.0000 C   0  0
    8.4820   -8.2650    0.0000 C   0  0
    7.7680   -7.8520    0.0000 C   0  0
    7.0530   -8.2650    0.0000 C   0  0
    6.3390   -7.8520    0.0000 C   0  0
    5.6240   -8.2650    0.0000 C   0  0
    4.9100   -7.8520    0.0000 C   0  0
    4.9100   -7.0280    0.0000 C   0  0
    5.6240   -6.6150    0.0000 C   0  0
    6.3390   -7.0280    0.0000 C   0  0
    7.0530   -6.6150    0.0000 C   0  0
    7.7680   -7.0280    0.0000 C   0  0
    8.4820   -6.6150    0.0000 C   0  0
    9.1970   -7.0280    0.0000 C   0  0
    9.9110   -6.6150    0.0000 C   0  0
   10.6260   -7.0280    0.0000 C   0  0
   11.3400   -6.6150    0.0000 C   0  0
   12.0540   -7.0280    0.0000 C   0  0
   12.0540   -7.8520    0.0000 O   0  0
   24.2000   -3.3150    0.0000 C   0  0
   23.4860   -2.9020    0.0000 C   0  0
   22.7720   -3.3150    0.0000 C   0  0
   22.0570   -2.9020    0.0000 C   0  0
   21.3430   -3.3150    0.0000 C   0  0
   20.6280   -2.9020    0.0000 C   0  0
   19.9140   -3.3150    0.0000 C   0  0
   19.9140   -4.1400    0.0000 C   0  0
   20.6280   -4.5520    0.0000 C   0  0
   20.6280   -5.3780    0.0000 C   0  0
   19.9140   -5.7900    0.0000 C   0  0
   19.9140   -6.6150    0.0000 C   0  0
   19.1990   -7.0280    0.0000 C   0  0
   18.4850   -6.6150    0.0000 C   0  0
   17.7700   -7.0280    0.0000 C   0  0
   17.0560   -6.6150    0.0000 C   0  0
   16.3410   -7.0280    0.0000 C   0  0
   15.6270   -6.6150    0.0000 C   0  0
   15.6270   -5.7900    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10078

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16733

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   28.0040  -10.2850    0.0000 C   0  0  1  0  0  0
   27.2900   -9.8720    0.0000 C   0  0
   26.5750  -10.2850    0.0000 C   0  0
   26.5750  -11.1100    0.0000 C   0  0
   27.2900  -11.5220    0.0000 C   0  0  2  0  0  0
   28.0040  -11.1100    0.0000 C   0  0
   28.7180   -9.8720    0.0000 O   0  0
   27.2900   -9.0480    0.0000 O   0  0
   27.2900  -12.3480    0.0000 O   0  0
   25.8610  -11.5220    0.0000 O   0  0
   25.8610   -9.8720    0.0000 O   0  0
   28.7180  -11.5220    0.0000 O   0  0
   29.4330   -7.8100    0.0000 C   0  0
   29.4330   -6.9850    0.0000 C   0  0  1  0  0  0
   28.7180   -6.5720    0.0000 C   0  0
   28.7180   -8.2220    0.0000 O   0  0
   28.0040   -6.9850    0.0000 O   0  0
   28.7180   -9.0480    0.0000 P   0  0
   29.5440   -9.0480    0.0000 O   0  0
   27.8940   -9.0480    0.0000 O   0  0
   30.1470   -6.5720    0.0000 O   0  0
   26.5750  -12.7600    0.0000 P   0  0
   26.1630  -12.0460    0.0000 O   0  0
   26.9880  -13.4740    0.0000 O   0  0
   25.8610  -13.1720    0.0000 O   0  0
   25.1460  -11.1100    0.0000 P   0  0
   25.5590  -10.3960    0.0000 O   0  0
   24.7340  -11.8240    0.0000 O   0  0
   24.4320  -10.6980    0.0000 O   0  0
   21.5740  -10.6980    0.0000 C   0  0
   20.8590  -10.2850    0.0000 C   0  0
   20.8590   -9.4600    0.0000 C   0  0
   20.1450   -9.0480    0.0000 C   0  0
   20.1450   -8.2220    0.0000 C   0  0
   19.4300   -7.8100    0.0000 C   0  0
   19.4300   -6.9850    0.0000 C   0  0
   20.1450   -6.5720    0.0000 C   0  0
   20.8590   -6.9850    0.0000 C   0  0
   21.5740   -6.5720    0.0000 C   0  0
   22.2880   -6.9850    0.0000 C   0  0
   23.0030   -6.5720    0.0000 C   0  0
   23.7170   -6.9850    0.0000 C   0  0
   24.4320   -6.5720    0.0000 C   0  0
   25.1460   -6.9850    0.0000 C   0  0
   25.8610   -6.5720    0.0000 C   0  0
   26.5750   -6.9850    0.0000 C   0  0
   27.2900   -6.5720    0.0000 C   0  0
   27.2900   -5.7480    0.0000 O   0  0
   35.1490   -2.8600    0.0000 C   0  0
   35.8630   -3.2720    0.0000 C   0  0
   36.5780   -2.8600    0.0000 C   0  0
   37.2920   -3.2720    0.0000 C   0  0
   37.2920   -4.0980    0.0000 C   0  0
   38.0070   -4.5100    0.0000 C   0  0
   38.0070   -5.3350    0.0000 C   0  0
   37.2920   -5.7480    0.0000 C   0  0
   37.2920   -6.5720    0.0000 C   0  0
   36.5780   -6.9850    0.0000 C   0  0
   35.8630   -6.5720    0.0000 C   0  0
   35.1490   -6.9850    0.0000 C   0  0
   34.4340   -6.5720    0.0000 C   0  0
   33.7200   -6.9850    0.0000 C   0  0
   33.0050   -6.5720    0.0000 C   0  0
   32.2910   -6.9850    0.0000 C   0  0
   31.5760   -6.5720    0.0000 C   0  0
   30.8620   -6.9850    0.0000 C   0  0
   30.8620   -7.8100    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10079

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16734

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.9850  -10.2290    0.0000 C   0  0  1  0  0  0
   27.2710   -9.8170    0.0000 C   0  0
   26.5560  -10.2290    0.0000 C   0  0
   26.5560  -11.0540    0.0000 C   0  0
   27.2710  -11.4670    0.0000 C   0  0  2  0  0  0
   27.9850  -11.0540    0.0000 C   0  0
   28.7000   -9.8170    0.0000 O   0  0
   27.2710   -8.9920    0.0000 O   0  0
   27.2710  -12.2920    0.0000 O   0  0
   25.8420  -11.4670    0.0000 O   0  0
   25.8420   -9.8170    0.0000 O   0  0
   28.7000  -11.4670    0.0000 O   0  0
   29.4140   -7.7540    0.0000 C   0  0
   29.4140   -6.9290    0.0000 C   0  0  1  0  0  0
   28.7000   -6.5170    0.0000 C   0  0
   28.7000   -8.1670    0.0000 O   0  0
   27.9850   -6.9290    0.0000 O   0  0
   28.7000   -8.9920    0.0000 P   0  0
   29.5250   -8.9920    0.0000 O   0  0
   27.8750   -8.9920    0.0000 O   0  0
   30.1280   -6.5170    0.0000 O   0  0
   26.5560  -12.7040    0.0000 P   0  0
   26.1440  -11.9900    0.0000 O   0  0
   26.9690  -13.4180    0.0000 O   0  0
   25.8420  -13.1170    0.0000 O   0  0
   25.1270  -11.0540    0.0000 P   0  0
   25.5400  -10.3400    0.0000 O   0  0
   24.7150  -11.7680    0.0000 O   0  0
   24.4130  -10.6420    0.0000 O   0  0
   21.5550  -10.6420    0.0000 C   0  0
   20.8400  -10.2290    0.0000 C   0  0
   20.8400   -9.4040    0.0000 C   0  0
   20.1260   -8.9920    0.0000 C   0  0
   20.1260   -8.1670    0.0000 C   0  0
   19.4110   -7.7540    0.0000 C   0  0
   19.4110   -6.9290    0.0000 C   0  0
   20.1260   -6.5170    0.0000 C   0  0
   20.8400   -6.9290    0.0000 C   0  0
   21.5550   -6.5170    0.0000 C   0  0
   22.2690   -6.9290    0.0000 C   0  0
   22.9840   -6.5170    0.0000 C   0  0
   23.6980   -6.9290    0.0000 C   0  0
   24.4130   -6.5170    0.0000 C   0  0
   25.1270   -6.9290    0.0000 C   0  0
   25.8420   -6.5170    0.0000 C   0  0
   26.5560   -6.9290    0.0000 C   0  0
   27.2710   -6.5170    0.0000 C   0  0
   27.2710   -5.6920    0.0000 O   0  0
   35.8440   -1.5670    0.0000 C   0  0
   36.5590   -1.9790    0.0000 C   0  0
   36.5590   -2.8040    0.0000 C   0  0
   37.2730   -3.2170    0.0000 C   0  0
   37.2730   -4.0420    0.0000 C   0  0
   37.9880   -4.4540    0.0000 C   0  0
   37.9880   -5.2790    0.0000 C   0  0
   38.7020   -5.6920    0.0000 C   0  0
   38.7020   -6.5170    0.0000 C   0  0
   37.9880   -6.9290    0.0000 C   0  0
   37.2730   -6.5170    0.0000 C   0  0
   36.5590   -6.9290    0.0000 C   0  0
   35.8440   -6.5170    0.0000 C   0  0
   35.1300   -6.9290    0.0000 C   0  0
   34.4150   -6.5170    0.0000 C   0  0
   33.7010   -6.9290    0.0000 C   0  0
   32.9860   -6.5170    0.0000 C   0  0
   32.2720   -6.9290    0.0000 C   0  0
   31.5570   -6.5170    0.0000 C   0  0
   30.8430   -6.9290    0.0000 C   0  0
   30.8430   -7.7540    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/20:1(11Z))

> <Source_Id>
HMDB10080

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16735

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.1280   -9.7400    0.0000 C   0  0  1  0  0  0
   26.4130   -9.3280    0.0000 C   0  0
   25.6990   -9.7400    0.0000 C   0  0
   25.6990  -10.5650    0.0000 C   0  0
   26.4130  -10.9780    0.0000 C   0  0  2  0  0  0
   27.1280  -10.5650    0.0000 C   0  0
   27.8420   -9.3280    0.0000 O   0  0
   26.4130   -8.5020    0.0000 O   0  0
   26.4130  -11.8020    0.0000 O   0  0
   24.9840  -10.9780    0.0000 O   0  0
   24.9840   -9.3280    0.0000 O   0  0
   27.8420  -10.9780    0.0000 O   0  0
   28.5570   -7.2650    0.0000 C   0  0
   28.5570   -6.4400    0.0000 C   0  0  1  0  0  0
   27.8420   -6.0280    0.0000 C   0  0
   27.8420   -7.6780    0.0000 O   0  0
   27.1280   -6.4400    0.0000 O   0  0
   27.8420   -8.5020    0.0000 P   0  0
   28.6670   -8.5020    0.0000 O   0  0
   27.0170   -8.5020    0.0000 O   0  0
   29.2710   -6.0280    0.0000 O   0  0
   25.6990  -12.2150    0.0000 P   0  0
   25.2860  -11.5000    0.0000 O   0  0
   26.1110  -12.9290    0.0000 O   0  0
   24.9840  -12.6280    0.0000 O   0  0
   24.2700  -10.5650    0.0000 P   0  0
   24.6820   -9.8500    0.0000 O   0  0
   23.8570  -11.2790    0.0000 O   0  0
   23.5550  -10.1520    0.0000 O   0  0
   20.6980  -10.1520    0.0000 C   0  0
   19.9830   -9.7400    0.0000 C   0  0
   19.9830   -8.9150    0.0000 C   0  0
   19.2680   -8.5020    0.0000 C   0  0
   19.2680   -7.6780    0.0000 C   0  0
   18.5540   -7.2650    0.0000 C   0  0
   18.5540   -6.4400    0.0000 C   0  0
   19.2680   -6.0280    0.0000 C   0  0
   19.9830   -6.4400    0.0000 C   0  0
   20.6980   -6.0280    0.0000 C   0  0
   21.4120   -6.4400    0.0000 C   0  0
   22.1260   -6.0280    0.0000 C   0  0
   22.8410   -6.4400    0.0000 C   0  0
   23.5550   -6.0280    0.0000 C   0  0
   24.2700   -6.4400    0.0000 C   0  0
   24.9840   -6.0280    0.0000 C   0  0
   25.6990   -6.4400    0.0000 C   0  0
   26.4130   -6.0280    0.0000 C   0  0
   26.4130   -5.2020    0.0000 O   0  0
   29.2710    1.3980    0.0000 C   0  0
   29.9860    0.9850    0.0000 C   0  0
   29.9860    0.1600    0.0000 C   0  0
   30.7000   -0.2520    0.0000 C   0  0
   30.7000   -1.0780    0.0000 C   0  0
   31.4150   -1.4900    0.0000 C   0  0
   31.4150   -2.3150    0.0000 C   0  0
   32.1290   -2.7280    0.0000 C   0  0
   32.8440   -2.3150    0.0000 C   0  0
   33.5580   -2.7280    0.0000 C   0  0
   33.5580   -3.5520    0.0000 C   0  0
   34.2720   -3.9650    0.0000 C   0  0
   34.2720   -4.7900    0.0000 C   0  0
   33.5580   -5.2020    0.0000 C   0  0
   33.5580   -6.0280    0.0000 C   0  0
   32.8440   -6.4400    0.0000 C   0  0
   32.1290   -6.0280    0.0000 C   0  0
   31.4150   -6.4400    0.0000 C   0  0
   30.7000   -6.0280    0.0000 C   0  0
   29.9860   -6.4400    0.0000 C   0  0
   29.9860   -7.2650    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10081

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16736

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.2470   -3.1810    0.0000 C   0  0  1  0  0  0
   15.9620   -3.5940    0.0000 C   0  0
   16.6760   -3.1810    0.0000 C   0  0
   16.6760   -2.3560    0.0000 C   0  0
   15.9620   -1.9440    0.0000 C   0  0  2  0  0  0
   15.2470   -2.3560    0.0000 C   0  0
   14.5330   -3.5940    0.0000 O   0  0
   15.9620   -4.4190    0.0000 O   0  0
   15.9620   -1.1190    0.0000 O   0  0
   17.3900   -1.9440    0.0000 O   0  0
   17.3900   -3.5940    0.0000 O   0  0
   14.5330   -1.9440    0.0000 O   0  0
   13.8180   -5.6560    0.0000 C   0  0
   13.8180   -6.4810    0.0000 C   0  0  1  0  0  0
   13.1040   -6.8940    0.0000 C   0  0
   14.5330   -5.2440    0.0000 O   0  0
   12.3890   -6.4810    0.0000 O   0  0
   14.5330   -4.4190    0.0000 P   0  0
   13.7080   -4.4190    0.0000 O   0  0
   15.3580   -4.4190    0.0000 O   0  0
   14.5330   -6.8940    0.0000 O   0  0
   16.6760   -0.7060    0.0000 P   0  0
   17.0880   -1.4210    0.0000 O   0  0
   16.2640    0.0080    0.0000 O   0  0
   17.3900   -0.2940    0.0000 O   0  0
   18.1050   -2.3560    0.0000 P   0  0
   17.6920   -3.0710    0.0000 O   0  0
   18.5180   -1.6420    0.0000 O   0  0
   18.8190   -2.7690    0.0000 O   0  0
    8.8170   -7.7190    0.0000 C   0  0
    8.1020   -8.1310    0.0000 C   0  0
    7.3880   -7.7190    0.0000 C   0  0
    6.6730   -8.1310    0.0000 C   0  0
    5.9590   -7.7190    0.0000 C   0  0
    5.2440   -8.1310    0.0000 C   0  0
    4.5300   -7.7190    0.0000 C   0  0
    4.5300   -6.8940    0.0000 C   0  0
    5.2440   -6.4810    0.0000 C   0  0
    5.9590   -6.8940    0.0000 C   0  0
    6.6730   -6.4810    0.0000 C   0  0
    7.3880   -6.8940    0.0000 C   0  0
    8.1020   -6.4810    0.0000 C   0  0
    8.8170   -6.8940    0.0000 C   0  0
    9.5310   -6.4810    0.0000 C   0  0
   10.2460   -6.8940    0.0000 C   0  0
   10.9600   -6.4810    0.0000 C   0  0
   11.6750   -6.8940    0.0000 C   0  0
   11.6750   -7.7190    0.0000 O   0  0
   18.1050   -5.6560    0.0000 C   0  0
   18.8190   -5.2440    0.0000 C   0  0
   18.8190   -4.4190    0.0000 C   0  0
   19.5340   -4.0060    0.0000 C   0  0
   19.5340   -3.1810    0.0000 C   0  0
   20.2480   -2.7690    0.0000 C   0  0
   20.9630   -3.1810    0.0000 C   0  0
   20.9630   -4.0060    0.0000 C   0  0
   21.6770   -4.4190    0.0000 C   0  0
   21.6770   -5.2440    0.0000 C   0  0
   20.9630   -5.6560    0.0000 C   0  0
   20.9630   -6.4810    0.0000 C   0  0
   20.2480   -6.8940    0.0000 C   0  0
   19.5340   -6.4810    0.0000 C   0  0
   18.8190   -6.8940    0.0000 C   0  0
   18.1050   -6.4810    0.0000 C   0  0
   17.3900   -6.8940    0.0000 C   0  0
   16.6760   -6.4810    0.0000 C   0  0
   15.9620   -6.8940    0.0000 C   0  0
   15.2470   -6.4810    0.0000 C   0  0
   15.2470   -5.6560    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10082

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16737

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.2300  -10.0940    0.0000 C   0  0  1  0  0  0
   26.5150   -9.6810    0.0000 C   0  0
   25.8010  -10.0940    0.0000 C   0  0
   25.8010  -10.9180    0.0000 C   0  0
   26.5150  -11.3310    0.0000 C   0  0  2  0  0  0
   27.2300  -10.9180    0.0000 C   0  0
   27.9440   -9.6810    0.0000 O   0  0
   26.5150   -8.8560    0.0000 O   0  0
   26.5150  -12.1560    0.0000 O   0  0
   25.0860  -11.3310    0.0000 O   0  0
   25.0860   -9.6810    0.0000 O   0  0
   27.9440  -11.3310    0.0000 O   0  0
   28.6590   -7.6180    0.0000 C   0  0
   28.6590   -6.7940    0.0000 C   0  0  1  0  0  0
   27.9440   -6.3810    0.0000 C   0  0
   27.9440   -8.0310    0.0000 O   0  0
   27.2300   -6.7940    0.0000 O   0  0
   27.9440   -8.8560    0.0000 P   0  0
   28.7690   -8.8560    0.0000 O   0  0
   27.1190   -8.8560    0.0000 O   0  0
   29.3730   -6.3810    0.0000 O   0  0
   25.8010  -12.5680    0.0000 P   0  0
   25.3880  -11.8540    0.0000 O   0  0
   26.2130  -13.2830    0.0000 O   0  0
   25.0860  -12.9810    0.0000 O   0  0
   24.3720  -10.9180    0.0000 P   0  0
   24.7840  -10.2040    0.0000 O   0  0
   23.9590  -11.6330    0.0000 O   0  0
   23.6570  -10.5060    0.0000 O   0  0
   20.8000  -10.5060    0.0000 C   0  0
   20.0850  -10.0940    0.0000 C   0  0
   20.0850   -9.2680    0.0000 C   0  0
   19.3710   -8.8560    0.0000 C   0  0
   19.3710   -8.0310    0.0000 C   0  0
   18.6560   -7.6180    0.0000 C   0  0
   18.6560   -6.7940    0.0000 C   0  0
   19.3710   -6.3810    0.0000 C   0  0
   20.0850   -6.7940    0.0000 C   0  0
   20.8000   -6.3810    0.0000 C   0  0
   21.5140   -6.7940    0.0000 C   0  0
   22.2280   -6.3810    0.0000 C   0  0
   22.9430   -6.7940    0.0000 C   0  0
   23.6570   -6.3810    0.0000 C   0  0
   24.3720   -6.7940    0.0000 C   0  0
   25.0860   -6.3810    0.0000 C   0  0
   25.8010   -6.7940    0.0000 C   0  0
   26.5150   -6.3810    0.0000 C   0  0
   26.5150   -5.5560    0.0000 O   0  0
   32.9460   -5.1440    0.0000 C   0  0
   32.2310   -5.5560    0.0000 C   0  0
   31.5170   -5.1440    0.0000 C   0  0
   31.5170   -4.3180    0.0000 C   0  0
   30.8020   -3.9060    0.0000 C   0  0
   30.8020   -3.0810    0.0000 C   0  0
   31.5170   -2.6680    0.0000 C   0  0
   32.2310   -3.0810    0.0000 C   0  0
   32.9460   -2.6680    0.0000 C   0  0
   33.6600   -3.0810    0.0000 C   0  0
   33.6600   -3.9060    0.0000 C   0  0
   34.3740   -4.3180    0.0000 C   0  0
   34.3740   -5.1440    0.0000 C   0  0
   33.6600   -5.5560    0.0000 C   0  0
   33.6600   -6.3810    0.0000 C   0  0
   32.9460   -6.7940    0.0000 C   0  0
   32.2310   -6.3810    0.0000 C   0  0
   31.5170   -6.7940    0.0000 C   0  0
   30.8020   -6.3810    0.0000 C   0  0
   30.0880   -6.7940    0.0000 C   0  0
   30.0880   -7.6180    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10083

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16738

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.6350   -3.5640    0.0000 C   0  0  1  0  0  0
   16.3490   -3.9770    0.0000 C   0  0
   17.0640   -3.5640    0.0000 C   0  0
   17.0640   -2.7390    0.0000 C   0  0
   16.3490   -2.3270    0.0000 C   0  0  2  0  0  0
   15.6350   -2.7390    0.0000 C   0  0
   14.9200   -3.9770    0.0000 O   0  0
   16.3490   -4.8020    0.0000 O   0  0
   16.3490   -1.5020    0.0000 O   0  0
   17.7780   -2.3270    0.0000 O   0  0
   17.7780   -3.9770    0.0000 O   0  0
   14.9200   -2.3270    0.0000 O   0  0
   14.2060   -6.0390    0.0000 C   0  0
   14.2060   -6.8640    0.0000 C   0  0  1  0  0  0
   13.4920   -7.2770    0.0000 C   0  0
   14.9200   -5.6270    0.0000 O   0  0
   12.7770   -6.8640    0.0000 O   0  0
   14.9200   -4.8020    0.0000 P   0  0
   15.7460   -4.8020    0.0000 O   0  0
   14.0960   -4.8020    0.0000 O   0  0
   14.9200   -7.2770    0.0000 O   0  0
   17.0640   -1.0890    0.0000 P   0  0
   17.7780   -0.6770    0.0000 O   0  0
   17.4760   -1.8040    0.0000 O   0  0
   16.6510   -0.3750    0.0000 O   0  0
   18.4930   -2.7390    0.0000 P   0  0
   18.0800   -3.4540    0.0000 O   0  0
   18.9050   -2.0250    0.0000 O   0  0
   19.2070   -3.1520    0.0000 O   0  0
    2.0600   -3.1520    0.0000 C   0  0
    2.7740   -3.5640    0.0000 C   0  0
    2.7740   -4.3890    0.0000 C   0  0
    3.4890   -4.8020    0.0000 C   0  0
    3.4890   -5.6270    0.0000 C   0  0
    4.2030   -6.0390    0.0000 C   0  0
    4.2030   -6.8640    0.0000 C   0  0
    4.9180   -7.2770    0.0000 C   0  0
    5.6320   -6.8640    0.0000 C   0  0
    6.3470   -7.2770    0.0000 C   0  0
    7.0610   -6.8640    0.0000 C   0  0
    7.7760   -7.2770    0.0000 C   0  0
    8.4900   -6.8640    0.0000 C   0  0
    9.2050   -7.2770    0.0000 C   0  0
    9.9190   -6.8640    0.0000 C   0  0
   10.6340   -7.2770    0.0000 C   0  0
   11.3480   -6.8640    0.0000 C   0  0
   12.0630   -7.2770    0.0000 C   0  0
   12.0630   -8.1020    0.0000 O   0  0
   18.4930   -3.5640    0.0000 C   0  0
   18.4930   -4.3890    0.0000 C   0  0
   19.2070   -4.8020    0.0000 C   0  0
   19.9220   -4.3890    0.0000 C   0  0
   19.9220   -3.5640    0.0000 C   0  0
   20.6360   -3.1520    0.0000 C   0  0
   21.3510   -3.5640    0.0000 C   0  0
   21.3510   -4.3890    0.0000 C   0  0
   22.0650   -4.8020    0.0000 C   0  0
   22.0650   -5.6270    0.0000 C   0  0
   21.3510   -6.0390    0.0000 C   0  0
   21.3510   -6.8640    0.0000 C   0  0
   20.6360   -7.2770    0.0000 C   0  0
   19.9220   -6.8640    0.0000 C   0  0
   19.2070   -7.2770    0.0000 C   0  0
   18.4930   -6.8640    0.0000 C   0  0
   17.7780   -7.2770    0.0000 C   0  0
   17.0640   -6.8640    0.0000 C   0  0
   16.3490   -7.2770    0.0000 C   0  0
   15.6350   -6.8640    0.0000 C   0  0
   15.6350   -6.0390    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10084

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16739

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.5320   -2.7880    0.0000 C   0  0  1  0  0  0
   16.2460   -3.2010    0.0000 C   0  0
   16.9610   -2.7880    0.0000 C   0  0
   16.9610   -1.9630    0.0000 C   0  0
   16.2460   -1.5510    0.0000 C   0  0  2  0  0  0
   15.5320   -1.9630    0.0000 C   0  0
   14.8170   -3.2010    0.0000 O   0  0
   16.2460   -4.0260    0.0000 O   0  0
   16.2460   -0.7260    0.0000 O   0  0
   17.6750   -1.5510    0.0000 O   0  0
   17.6750   -3.2010    0.0000 O   0  0
   14.8170   -1.5510    0.0000 O   0  0
   14.1030   -5.2630    0.0000 C   0  0
   14.1030   -6.0880    0.0000 C   0  0  1  0  0  0
   13.3880   -6.5010    0.0000 C   0  0
   14.8170   -4.8510    0.0000 O   0  0
   12.6740   -6.0880    0.0000 O   0  0
   14.8170   -4.0260    0.0000 P   0  0
   13.9920   -4.0260    0.0000 O   0  0
   15.6420   -4.0260    0.0000 O   0  0
   14.8170   -6.5010    0.0000 O   0  0
   16.9610   -0.3130    0.0000 P   0  0
   17.3730   -1.0280    0.0000 O   0  0
   16.5480    0.4010    0.0000 O   0  0
   17.6750    0.0990    0.0000 O   0  0
   18.3900   -1.9630    0.0000 P   0  0
   17.9770   -2.6780    0.0000 O   0  0
   18.8020   -1.2490    0.0000 O   0  0
   19.1040   -2.3760    0.0000 O   0  0
   11.2450   -8.5630    0.0000 C   0  0
   11.2450   -7.7380    0.0000 C   0  0
   10.5300   -7.3260    0.0000 C   0  0
    9.8160   -7.7380    0.0000 C   0  0
    9.1020   -7.3260    0.0000 C   0  0
    8.3870   -7.7380    0.0000 C   0  0
    7.6720   -7.3260    0.0000 C   0  0
    6.9580   -7.7380    0.0000 C   0  0
    6.2440   -7.3260    0.0000 C   0  0
    6.2440   -6.5010    0.0000 C   0  0
    6.9580   -6.0880    0.0000 C   0  0
    7.6720   -6.5010    0.0000 C   0  0
    8.3870   -6.0880    0.0000 C   0  0
    9.1020   -6.5010    0.0000 C   0  0
    9.8160   -6.0880    0.0000 C   0  0
   10.5300   -6.5010    0.0000 C   0  0
   11.2450   -6.0880    0.0000 C   0  0
   11.9590   -6.5010    0.0000 C   0  0
   11.9590   -7.3260    0.0000 O   0  0
   26.2490   -6.5010    0.0000 C   0  0
   25.5340   -6.0880    0.0000 C   0  0
   24.8200   -6.5010    0.0000 C   0  0
   24.1050   -6.0880    0.0000 C   0  0
   23.3910   -6.5010    0.0000 C   0  0
   22.6760   -6.0880    0.0000 C   0  0
   21.9620   -6.5010    0.0000 C   0  0
   21.2480   -6.0880    0.0000 C   0  0
   20.5330   -6.5010    0.0000 C   0  0
   19.8180   -6.0880    0.0000 C   0  0
   19.1040   -6.5010    0.0000 C   0  0
   18.3900   -6.0880    0.0000 C   0  0
   17.6750   -6.5010    0.0000 C   0  0
   16.9610   -6.0880    0.0000 C   0  0
   16.2460   -6.5010    0.0000 C   0  0
   15.5320   -6.0880    0.0000 C   0  0
   15.5320   -5.2630    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/16:0)

> <Source_Id>
HMDB10085

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16740

> <Molecular_Formula>
C43H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   25.3830  -10.5570    0.0000 C   0  0  1  0  0  0
   24.6680  -10.1440    0.0000 C   0  0
   23.9540  -10.5570    0.0000 C   0  0
   23.9540  -11.3820    0.0000 C   0  0
   24.6680  -11.7940    0.0000 C   0  0  2  0  0  0
   25.3830  -11.3820    0.0000 C   0  0
   26.0970  -10.1440    0.0000 O   0  0
   24.6680   -9.3190    0.0000 O   0  0
   24.6680  -12.6190    0.0000 O   0  0
   23.2390  -11.7940    0.0000 O   0  0
   23.2390  -10.1440    0.0000 O   0  0
   26.0970  -11.7940    0.0000 O   0  0
   26.8120   -8.0820    0.0000 C   0  0
   26.8120   -7.2570    0.0000 C   0  0  1  0  0  0
   26.0970   -6.8440    0.0000 C   0  0
   26.0970   -8.4940    0.0000 O   0  0
   25.3830   -7.2570    0.0000 O   0  0
   26.0970   -9.3190    0.0000 P   0  0
   26.9220   -9.3190    0.0000 O   0  0
   25.2720   -9.3190    0.0000 O   0  0
   27.5260   -6.8440    0.0000 O   0  0
   23.9540  -13.0320    0.0000 P   0  0
   23.5410  -12.3170    0.0000 O   0  0
   24.3660  -13.7460    0.0000 O   0  0
   23.2390  -13.4440    0.0000 O   0  0
   22.5250  -11.3820    0.0000 P   0  0
   22.9370  -10.6670    0.0000 O   0  0
   22.1120  -12.0960    0.0000 O   0  0
   21.8100  -10.9690    0.0000 O   0  0
   21.0960  -12.2070    0.0000 C   0  0
   20.3820  -11.7940    0.0000 C   0  0
   20.3820  -10.9690    0.0000 C   0  0
   19.6670  -10.5570    0.0000 C   0  0
   19.6670   -9.7320    0.0000 C   0  0
   18.9520   -9.3190    0.0000 C   0  0
   18.9520   -8.4940    0.0000 C   0  0
   18.2380   -8.0820    0.0000 C   0  0
   18.2380   -7.2570    0.0000 C   0  0
   18.9520   -6.8440    0.0000 C   0  0
   19.6670   -7.2570    0.0000 C   0  0
   20.3820   -6.8440    0.0000 C   0  0
   21.0960   -7.2570    0.0000 C   0  0
   21.8100   -6.8440    0.0000 C   0  0
   22.5250   -7.2570    0.0000 C   0  0
   23.2390   -6.8440    0.0000 C   0  0
   23.9540   -7.2570    0.0000 C   0  0
   24.6680   -6.8440    0.0000 C   0  0
   24.6680   -6.0190    0.0000 O   0  0
   32.5280   -3.1320    0.0000 C   0  0
   33.2420   -3.5440    0.0000 C   0  0
   33.2420   -4.3690    0.0000 C   0  0
   33.9560   -4.7820    0.0000 C   0  0
   33.9560   -5.6070    0.0000 C   0  0
   34.6710   -6.0190    0.0000 C   0  0
   34.6710   -6.8440    0.0000 C   0  0
   33.9560   -7.2570    0.0000 C   0  0
   33.2420   -6.8440    0.0000 C   0  0
   32.5280   -7.2570    0.0000 C   0  0
   31.8130   -6.8440    0.0000 C   0  0
   31.0980   -7.2570    0.0000 C   0  0
   30.3840   -6.8440    0.0000 C   0  0
   29.6700   -7.2570    0.0000 C   0  0
   28.9550   -6.8440    0.0000 C   0  0
   28.2410   -7.2570    0.0000 C   0  0
   28.2410   -8.0820    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10086

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16741

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.8490   -2.7750    0.0000 C   0  0  1  0  0  0
   15.5640   -3.1880    0.0000 C   0  0
   16.2780   -2.7750    0.0000 C   0  0
   16.2780   -1.9500    0.0000 C   0  0
   15.5640   -1.5380    0.0000 C   0  0  2  0  0  0
   14.8490   -1.9500    0.0000 C   0  0
   14.1350   -3.1880    0.0000 O   0  0
   15.5640   -4.0130    0.0000 O   0  0
   15.5640   -0.7130    0.0000 O   0  0
   16.9930   -1.5380    0.0000 O   0  0
   16.9930   -3.1880    0.0000 O   0  0
   14.1350   -1.5380    0.0000 O   0  0
   13.4200   -5.2500    0.0000 C   0  0
   13.4200   -6.0750    0.0000 C   0  0  1  0  0  0
   12.7060   -6.4880    0.0000 C   0  0
   14.1350   -4.8380    0.0000 O   0  0
   11.9920   -6.0750    0.0000 O   0  0
   14.1350   -4.0130    0.0000 P   0  0
   13.3100   -4.0130    0.0000 O   0  0
   14.9600   -4.0130    0.0000 O   0  0
   14.1350   -6.4880    0.0000 O   0  0
   16.2780   -0.3000    0.0000 P   0  0
   16.6910   -1.0150    0.0000 O   0  0
   15.8660    0.4140    0.0000 O   0  0
   16.9930    0.1120    0.0000 O   0  0
   17.7070   -1.9500    0.0000 P   0  0
   17.2950   -2.6650    0.0000 O   0  0
   18.1200   -1.2360    0.0000 O   0  0
   18.4220   -2.3630    0.0000 O   0  0
   10.5620   -8.5500    0.0000 C   0  0
   10.5620   -7.7250    0.0000 C   0  0
    9.8480   -7.3130    0.0000 C   0  0
    9.1340   -7.7250    0.0000 C   0  0
    8.4190   -7.3130    0.0000 C   0  0
    7.7050   -7.7250    0.0000 C   0  0
    6.9900   -7.3130    0.0000 C   0  0
    6.2760   -7.7250    0.0000 C   0  0
    5.5610   -7.3130    0.0000 C   0  0
    5.5610   -6.4880    0.0000 C   0  0
    6.2760   -6.0750    0.0000 C   0  0
    6.9900   -6.4880    0.0000 C   0  0
    7.7050   -6.0750    0.0000 C   0  0
    8.4190   -6.4880    0.0000 C   0  0
    9.1340   -6.0750    0.0000 C   0  0
    9.8480   -6.4880    0.0000 C   0  0
   10.5620   -6.0750    0.0000 C   0  0
   11.2770   -6.4880    0.0000 C   0  0
   11.2770   -7.3130    0.0000 O   0  0
   26.9950   -6.4880    0.0000 C   0  0
   26.2810   -6.0750    0.0000 C   0  0
   25.5660   -6.4880    0.0000 C   0  0
   24.8520   -6.0750    0.0000 C   0  0
   24.1380   -6.4880    0.0000 C   0  0
   23.4230   -6.0750    0.0000 C   0  0
   22.7080   -6.4880    0.0000 C   0  0
   21.9940   -6.0750    0.0000 C   0  0
   21.2800   -6.4880    0.0000 C   0  0
   20.5650   -6.0750    0.0000 C   0  0
   19.8510   -6.4880    0.0000 C   0  0
   19.1360   -6.0750    0.0000 C   0  0
   18.4220   -6.4880    0.0000 C   0  0
   17.7070   -6.0750    0.0000 C   0  0
   16.9930   -6.4880    0.0000 C   0  0
   16.2780   -6.0750    0.0000 C   0  0
   15.5640   -6.4880    0.0000 C   0  0
   14.8490   -6.0750    0.0000 C   0  0
   14.8490   -5.2500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/18:0)

> <Source_Id>
HMDB10087

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16742

> <Molecular_Formula>
C45H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.505446

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.4820  -10.5340    0.0000 C   0  0  1  0  0  0
   24.7680  -10.1210    0.0000 C   0  0
   24.0530  -10.5340    0.0000 C   0  0
   24.0530  -11.3590    0.0000 C   0  0
   24.7680  -11.7710    0.0000 C   0  0  2  0  0  0
   25.4820  -11.3590    0.0000 C   0  0
   26.1970  -10.1210    0.0000 O   0  0
   24.7680   -9.2960    0.0000 O   0  0
   24.7680  -12.5960    0.0000 O   0  0
   23.3390  -11.7710    0.0000 O   0  0
   23.3390  -10.1210    0.0000 O   0  0
   26.1970  -11.7710    0.0000 O   0  0
   26.9110   -8.0590    0.0000 C   0  0
   26.9110   -7.2340    0.0000 C   0  0  1  0  0  0
   26.1970   -6.8210    0.0000 C   0  0
   26.1970   -8.4710    0.0000 O   0  0
   25.4820   -7.2340    0.0000 O   0  0
   26.1970   -9.2960    0.0000 P   0  0
   27.0220   -9.2960    0.0000 O   0  0
   25.3720   -9.2960    0.0000 O   0  0
   27.6260   -6.8210    0.0000 O   0  0
   24.0530  -13.0090    0.0000 P   0  0
   23.6410  -12.2940    0.0000 O   0  0
   24.4660  -13.7230    0.0000 O   0  0
   23.3390  -13.4210    0.0000 O   0  0
   22.6240  -11.3590    0.0000 P   0  0
   23.0370  -10.6440    0.0000 O   0  0
   22.2120  -12.0730    0.0000 O   0  0
   21.9100  -10.9460    0.0000 O   0  0
   21.1960  -12.1840    0.0000 C   0  0
   20.4810  -11.7710    0.0000 C   0  0
   20.4810  -10.9460    0.0000 C   0  0
   19.7670  -10.5340    0.0000 C   0  0
   19.7670   -9.7090    0.0000 C   0  0
   19.0520   -9.2960    0.0000 C   0  0
   19.0520   -8.4710    0.0000 C   0  0
   18.3380   -8.0590    0.0000 C   0  0
   18.3380   -7.2340    0.0000 C   0  0
   19.0520   -6.8210    0.0000 C   0  0
   19.7670   -7.2340    0.0000 C   0  0
   20.4810   -6.8210    0.0000 C   0  0
   21.1960   -7.2340    0.0000 C   0  0
   21.9100   -6.8210    0.0000 C   0  0
   22.6240   -7.2340    0.0000 C   0  0
   23.3390   -6.8210    0.0000 C   0  0
   24.0530   -7.2340    0.0000 C   0  0
   24.7680   -6.8210    0.0000 C   0  0
   24.7680   -5.9960    0.0000 O   0  0
   34.0560   -3.1090    0.0000 C   0  0
   34.7700   -3.5210    0.0000 C   0  0
   34.7700   -4.3460    0.0000 C   0  0
   35.4850   -4.7590    0.0000 C   0  0
   35.4850   -5.5840    0.0000 C   0  0
   36.1990   -5.9960    0.0000 C   0  0
   36.1990   -6.8210    0.0000 C   0  0
   35.4850   -7.2340    0.0000 C   0  0
   34.7700   -6.8210    0.0000 C   0  0
   34.0560   -7.2340    0.0000 C   0  0
   33.3420   -6.8210    0.0000 C   0  0
   32.6270   -7.2340    0.0000 C   0  0
   31.9130   -6.8210    0.0000 C   0  0
   31.1980   -7.2340    0.0000 C   0  0
   30.4840   -6.8210    0.0000 C   0  0
   29.7690   -7.2340    0.0000 C   0  0
   29.0550   -6.8210    0.0000 C   0  0
   28.3400   -7.2340    0.0000 C   0  0
   28.3400   -8.0590    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10088

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16743

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.2510  -10.3880    0.0000 C   0  0  1  0  0  0
   24.5370   -9.9760    0.0000 C   0  0
   23.8220  -10.3880    0.0000 C   0  0
   23.8220  -11.2130    0.0000 C   0  0
   24.5370  -11.6260    0.0000 C   0  0  2  0  0  0
   25.2510  -11.2130    0.0000 C   0  0
   25.9660   -9.9760    0.0000 O   0  0
   24.5370   -9.1510    0.0000 O   0  0
   24.5370  -12.4510    0.0000 O   0  0
   23.1080  -11.6260    0.0000 O   0  0
   23.1080   -9.9760    0.0000 O   0  0
   25.9660  -11.6260    0.0000 O   0  0
   26.6800   -7.9130    0.0000 C   0  0
   26.6800   -7.0880    0.0000 C   0  0  1  0  0  0
   25.9660   -6.6760    0.0000 C   0  0
   25.9660   -8.3260    0.0000 O   0  0
   25.2510   -7.0880    0.0000 O   0  0
   25.9660   -9.1510    0.0000 P   0  0
   26.7910   -9.1510    0.0000 O   0  0
   25.1410   -9.1510    0.0000 O   0  0
   27.3950   -6.6760    0.0000 O   0  0
   23.8220  -12.8630    0.0000 P   0  0
   23.4100  -12.1490    0.0000 O   0  0
   24.2350  -13.5780    0.0000 O   0  0
   23.1080  -13.2760    0.0000 O   0  0
   22.3930  -11.2130    0.0000 P   0  0
   22.8060  -10.4990    0.0000 O   0  0
   21.9810  -11.9280    0.0000 O   0  0
   21.6790  -10.8010    0.0000 O   0  0
   20.9640  -12.0380    0.0000 C   0  0
   20.2500  -11.6260    0.0000 C   0  0
   20.2500  -10.8010    0.0000 C   0  0
   19.5350  -10.3880    0.0000 C   0  0
   19.5350   -9.5630    0.0000 C   0  0
   18.8210   -9.1510    0.0000 C   0  0
   18.8210   -8.3260    0.0000 C   0  0
   18.1060   -7.9130    0.0000 C   0  0
   18.1060   -7.0880    0.0000 C   0  0
   18.8210   -6.6760    0.0000 C   0  0
   19.5350   -7.0880    0.0000 C   0  0
   20.2500   -6.6760    0.0000 C   0  0
   20.9640   -7.0880    0.0000 C   0  0
   21.6790   -6.6760    0.0000 C   0  0
   22.3930   -7.0880    0.0000 C   0  0
   23.1080   -6.6760    0.0000 C   0  0
   23.8220   -7.0880    0.0000 C   0  0
   24.5370   -6.6760    0.0000 C   0  0
   24.5370   -5.8510    0.0000 O   0  0
   31.6820   -1.7260    0.0000 C   0  0
   32.3960   -2.1380    0.0000 C   0  0
   32.3960   -2.9630    0.0000 C   0  0
   33.1100   -3.3760    0.0000 C   0  0
   33.1100   -4.2010    0.0000 C   0  0
   33.8250   -4.6130    0.0000 C   0  0
   33.8250   -5.4380    0.0000 C   0  0
   34.5390   -5.8510    0.0000 C   0  0
   34.5390   -6.6760    0.0000 C   0  0
   33.8250   -7.0880    0.0000 C   0  0
   33.1100   -6.6760    0.0000 C   0  0
   32.3960   -7.0880    0.0000 C   0  0
   31.6820   -6.6760    0.0000 C   0  0
   30.9670   -7.0880    0.0000 C   0  0
   30.2520   -6.6760    0.0000 C   0  0
   29.5380   -7.0880    0.0000 C   0  0
   28.8240   -6.6760    0.0000 C   0  0
   28.1090   -7.0880    0.0000 C   0  0
   28.1090   -7.9130    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10089

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16744

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.3350  -10.4970    0.0000 C   0  0  1  0  0  0
   24.6210  -10.0850    0.0000 C   0  0
   23.9060  -10.4970    0.0000 C   0  0
   23.9060  -11.3220    0.0000 C   0  0
   24.6210  -11.7350    0.0000 C   0  0  2  0  0  0
   25.3350  -11.3220    0.0000 C   0  0
   26.0500  -10.0850    0.0000 O   0  0
   24.6210   -9.2600    0.0000 O   0  0
   24.6210  -12.5600    0.0000 O   0  0
   23.1920  -11.7350    0.0000 O   0  0
   23.1920  -10.0850    0.0000 O   0  0
   26.0500  -11.7350    0.0000 O   0  0
   26.7640   -8.0220    0.0000 C   0  0
   26.7640   -7.1970    0.0000 C   0  0  1  0  0  0
   26.0500   -6.7850    0.0000 C   0  0
   26.0500   -8.4350    0.0000 O   0  0
   25.3350   -7.1970    0.0000 O   0  0
   26.0500   -9.2600    0.0000 P   0  0
   26.8750   -9.2600    0.0000 O   0  0
   25.2250   -9.2600    0.0000 O   0  0
   27.4790   -6.7850    0.0000 O   0  0
   23.9060  -12.9720    0.0000 P   0  0
   23.4940  -12.2580    0.0000 O   0  0
   24.3190  -13.6870    0.0000 O   0  0
   23.1920  -13.3850    0.0000 O   0  0
   22.4770  -11.3220    0.0000 P   0  0
   22.8900  -10.6080    0.0000 O   0  0
   22.0650  -12.0370    0.0000 O   0  0
   21.7630  -10.9100    0.0000 O   0  0
   21.0480  -12.1470    0.0000 C   0  0
   20.3340  -11.7350    0.0000 C   0  0
   20.3340  -10.9100    0.0000 C   0  0
   19.6200  -10.4970    0.0000 C   0  0
   19.6200   -9.6720    0.0000 C   0  0
   18.9050   -9.2600    0.0000 C   0  0
   18.9050   -8.4350    0.0000 C   0  0
   18.1910   -8.0220    0.0000 C   0  0
   18.1910   -7.1970    0.0000 C   0  0
   18.9050   -6.7850    0.0000 C   0  0
   19.6200   -7.1970    0.0000 C   0  0
   20.3340   -6.7850    0.0000 C   0  0
   21.0480   -7.1970    0.0000 C   0  0
   21.7630   -6.7850    0.0000 C   0  0
   22.4770   -7.1970    0.0000 C   0  0
   23.1920   -6.7850    0.0000 C   0  0
   23.9060   -7.1970    0.0000 C   0  0
   24.6210   -6.7850    0.0000 C   0  0
   24.6210   -5.9600    0.0000 O   0  0
   31.7660   -4.3100    0.0000 C   0  0
   32.4800   -4.7220    0.0000 C   0  0
   33.1940   -4.3100    0.0000 C   0  0
   33.9090   -4.7220    0.0000 C   0  0
   34.6230   -4.3100    0.0000 C   0  0
   35.3380   -4.7220    0.0000 C   0  0
   35.3380   -5.5470    0.0000 C   0  0
   34.6230   -5.9600    0.0000 C   0  0
   34.6230   -6.7850    0.0000 C   0  0
   33.9090   -7.1970    0.0000 C   0  0
   33.1940   -6.7850    0.0000 C   0  0
   32.4800   -7.1970    0.0000 C   0  0
   31.7660   -6.7850    0.0000 C   0  0
   31.0510   -7.1970    0.0000 C   0  0
   30.3370   -6.7850    0.0000 C   0  0
   29.6220   -7.1970    0.0000 C   0  0
   28.9080   -6.7850    0.0000 C   0  0
   28.1930   -7.1970    0.0000 C   0  0
   28.1930   -8.0220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10090

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16745

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.3010   -3.2600    0.0000 C   0  0  1  0  0  0
   16.0160   -3.6730    0.0000 C   0  0
   16.7300   -3.2600    0.0000 C   0  0
   16.7300   -2.4350    0.0000 C   0  0
   16.0160   -2.0230    0.0000 C   0  0  2  0  0  0
   15.3010   -2.4350    0.0000 C   0  0
   14.5870   -3.6730    0.0000 O   0  0
   16.0160   -4.4980    0.0000 O   0  0
   16.0160   -1.1980    0.0000 O   0  0
   17.4450   -2.0230    0.0000 O   0  0
   17.4450   -3.6730    0.0000 O   0  0
   14.5870   -2.0230    0.0000 O   0  0
   13.8720   -5.7350    0.0000 C   0  0
   13.8720   -6.5600    0.0000 C   0  0  1  0  0  0
   13.1580   -6.9730    0.0000 C   0  0
   14.5870   -5.3230    0.0000 O   0  0
   12.4430   -6.5600    0.0000 O   0  0
   14.5870   -4.4980    0.0000 P   0  0
   13.7620   -4.4980    0.0000 O   0  0
   15.4120   -4.4980    0.0000 O   0  0
   14.5870   -6.9730    0.0000 O   0  0
   16.7300   -0.7850    0.0000 P   0  0
   17.1430   -1.5000    0.0000 O   0  0
   16.3180   -0.0710    0.0000 O   0  0
   17.4450   -0.3730    0.0000 O   0  0
   18.1590   -2.4350    0.0000 P   0  0
   17.7460   -3.1500    0.0000 O   0  0
   18.5720   -1.7210    0.0000 O   0  0
   18.8740   -2.8480    0.0000 O   0  0
   11.0140   -9.0350    0.0000 C   0  0
   11.0140   -8.2100    0.0000 C   0  0
   10.3000   -7.7980    0.0000 C   0  0
    9.5850   -8.2100    0.0000 C   0  0
    8.8710   -7.7980    0.0000 C   0  0
    8.1560   -8.2100    0.0000 C   0  0
    7.4420   -7.7980    0.0000 C   0  0
    6.7280   -8.2100    0.0000 C   0  0
    6.0130   -7.7980    0.0000 C   0  0
    6.0130   -6.9730    0.0000 C   0  0
    6.7280   -6.5600    0.0000 C   0  0
    7.4420   -6.9730    0.0000 C   0  0
    8.1560   -6.5600    0.0000 C   0  0
    8.8710   -6.9730    0.0000 C   0  0
    9.5850   -6.5600    0.0000 C   0  0
   10.3000   -6.9730    0.0000 C   0  0
   11.0140   -6.5600    0.0000 C   0  0
   11.7290   -6.9730    0.0000 C   0  0
   11.7290   -7.7980    0.0000 O   0  0
   23.8750   -3.2600    0.0000 C   0  0
   23.1600   -2.8480    0.0000 C   0  0
   22.4460   -3.2600    0.0000 C   0  0
   21.7310   -2.8480    0.0000 C   0  0
   21.0170   -3.2600    0.0000 C   0  0
   20.3020   -2.8480    0.0000 C   0  0
   19.5880   -3.2600    0.0000 C   0  0
   19.5880   -4.0850    0.0000 C   0  0
   20.3020   -4.4980    0.0000 C   0  0
   20.3020   -5.3230    0.0000 C   0  0
   19.5880   -5.7350    0.0000 C   0  0
   19.5880   -6.5600    0.0000 C   0  0
   18.8740   -6.9730    0.0000 C   0  0
   18.1590   -6.5600    0.0000 C   0  0
   17.4450   -6.9730    0.0000 C   0  0
   16.7300   -6.5600    0.0000 C   0  0
   16.0160   -6.9730    0.0000 C   0  0
   15.3010   -6.5600    0.0000 C   0  0
   15.3010   -5.7350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10091

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16746

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.3770  -10.4310    0.0000 C   0  0  1  0  0  0
   24.6630  -10.0180    0.0000 C   0  0
   23.9480  -10.4310    0.0000 C   0  0
   23.9480  -11.2560    0.0000 C   0  0
   24.6630  -11.6680    0.0000 C   0  0  2  0  0  0
   25.3770  -11.2560    0.0000 C   0  0
   26.0920  -10.0180    0.0000 O   0  0
   24.6630   -9.1930    0.0000 O   0  0
   24.6630  -12.4930    0.0000 O   0  0
   23.2340  -11.6680    0.0000 O   0  0
   23.2340  -10.0180    0.0000 O   0  0
   26.0920  -11.6680    0.0000 O   0  0
   26.8060   -7.9560    0.0000 C   0  0
   26.8060   -7.1310    0.0000 C   0  0  1  0  0  0
   26.0920   -6.7180    0.0000 C   0  0
   26.0920   -8.3680    0.0000 O   0  0
   25.3770   -7.1310    0.0000 O   0  0
   26.0920   -9.1930    0.0000 P   0  0
   26.9170   -9.1930    0.0000 O   0  0
   25.2670   -9.1930    0.0000 O   0  0
   27.5210   -6.7180    0.0000 O   0  0
   23.9480  -12.9060    0.0000 P   0  0
   23.5360  -12.1910    0.0000 O   0  0
   24.3610  -13.6200    0.0000 O   0  0
   23.2340  -13.3180    0.0000 O   0  0
   22.5190  -11.2560    0.0000 P   0  0
   22.9320  -10.5410    0.0000 O   0  0
   22.1070  -11.9700    0.0000 O   0  0
   21.8050  -10.8430    0.0000 O   0  0
   21.0900  -12.0810    0.0000 C   0  0
   20.3760  -11.6680    0.0000 C   0  0
   20.3760  -10.8430    0.0000 C   0  0
   19.6620  -10.4310    0.0000 C   0  0
   19.6620   -9.6060    0.0000 C   0  0
   18.9470   -9.1930    0.0000 C   0  0
   18.9470   -8.3680    0.0000 C   0  0
   18.2330   -7.9560    0.0000 C   0  0
   18.2330   -7.1310    0.0000 C   0  0
   18.9470   -6.7180    0.0000 C   0  0
   19.6620   -7.1310    0.0000 C   0  0
   20.3760   -6.7180    0.0000 C   0  0
   21.0900   -7.1310    0.0000 C   0  0
   21.8050   -6.7180    0.0000 C   0  0
   22.5190   -7.1310    0.0000 C   0  0
   23.2340   -6.7180    0.0000 C   0  0
   23.9480   -7.1310    0.0000 C   0  0
   24.6630   -6.7180    0.0000 C   0  0
   24.6630   -5.8930    0.0000 O   0  0
   32.5220   -3.0060    0.0000 C   0  0
   33.2360   -3.4180    0.0000 C   0  0
   33.9510   -3.0060    0.0000 C   0  0
   34.6650   -3.4180    0.0000 C   0  0
   34.6650   -4.2430    0.0000 C   0  0
   35.3800   -4.6560    0.0000 C   0  0
   35.3800   -5.4810    0.0000 C   0  0
   34.6650   -5.8930    0.0000 C   0  0
   34.6650   -6.7180    0.0000 C   0  0
   33.9510   -7.1310    0.0000 C   0  0
   33.2360   -6.7180    0.0000 C   0  0
   32.5220   -7.1310    0.0000 C   0  0
   31.8080   -6.7180    0.0000 C   0  0
   31.0930   -7.1310    0.0000 C   0  0
   30.3790   -6.7180    0.0000 C   0  0
   29.6640   -7.1310    0.0000 C   0  0
   28.9500   -6.7180    0.0000 C   0  0
   28.2350   -7.1310    0.0000 C   0  0
   28.2350   -7.9560    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10092

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
16747

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   25.3520  -10.3700    0.0000 C   0  0  1  0  0  0
   24.6370   -9.9580    0.0000 C   0  0
   23.9230  -10.3700    0.0000 C   0  0
   23.9230  -11.1960    0.0000 C   0  0
   24.6370  -11.6080    0.0000 C   0  0  2  0  0  0
   25.3520  -11.1960    0.0000 C   0  0
   26.0660   -9.9580    0.0000 O   0  0
   24.6370   -9.1330    0.0000 O   0  0
   24.6370  -12.4330    0.0000 O   0  0
   23.2080  -11.6080    0.0000 O   0  0
   23.2080   -9.9580    0.0000 O   0  0
   26.0660  -11.6080    0.0000 O   0  0
   26.7810   -7.8960    0.0000 C   0  0
   26.7810   -7.0700    0.0000 C   0  0  1  0  0  0
   26.0660   -6.6580    0.0000 C   0  0
   26.0660   -8.3080    0.0000 O   0  0
   25.3520   -7.0700    0.0000 O   0  0
   26.0660   -9.1330    0.0000 P   0  0
   26.8910   -9.1330    0.0000 O   0  0
   25.2410   -9.1330    0.0000 O   0  0
   27.4950   -6.6580    0.0000 O   0  0
   23.9230  -12.8460    0.0000 P   0  0
   23.5100  -12.1310    0.0000 O   0  0
   24.3350  -13.5600    0.0000 O   0  0
   23.2080  -13.2580    0.0000 O   0  0
   22.4940  -11.1960    0.0000 P   0  0
   22.9060  -10.4810    0.0000 O   0  0
   22.0810  -11.9100    0.0000 O   0  0
   21.7790  -10.7830    0.0000 O   0  0
   21.0650  -12.0200    0.0000 C   0  0
   20.3500  -11.6080    0.0000 C   0  0
   20.3500  -10.7830    0.0000 C   0  0
   19.6360  -10.3700    0.0000 C   0  0
   19.6360   -9.5460    0.0000 C   0  0
   18.9220   -9.1330    0.0000 C   0  0
   18.9220   -8.3080    0.0000 C   0  0
   18.2070   -7.8960    0.0000 C   0  0
   18.2070   -7.0700    0.0000 C   0  0
   18.9220   -6.6580    0.0000 C   0  0
   19.6360   -7.0700    0.0000 C   0  0
   20.3500   -6.6580    0.0000 C   0  0
   21.0650   -7.0700    0.0000 C   0  0
   21.7790   -6.6580    0.0000 C   0  0
   22.4940   -7.0700    0.0000 C   0  0
   23.2080   -6.6580    0.0000 C   0  0
   23.9230   -7.0700    0.0000 C   0  0
   24.6370   -6.6580    0.0000 C   0  0
   24.6370   -5.8330    0.0000 O   0  0
   33.2110   -1.7080    0.0000 C   0  0
   33.9250   -2.1200    0.0000 C   0  0
   33.9250   -2.9460    0.0000 C   0  0
   34.6400   -3.3580    0.0000 C   0  0
   34.6400   -4.1830    0.0000 C   0  0
   35.3540   -4.5960    0.0000 C   0  0
   35.3540   -5.4200    0.0000 C   0  0
   36.0690   -5.8330    0.0000 C   0  0
   36.0690   -6.6580    0.0000 C   0  0
   35.3540   -7.0700    0.0000 C   0  0
   34.6400   -6.6580    0.0000 C   0  0
   33.9250   -7.0700    0.0000 C   0  0
   33.2110   -6.6580    0.0000 C   0  0
   32.4960   -7.0700    0.0000 C   0  0
   31.7820   -6.6580    0.0000 C   0  0
   31.0680   -7.0700    0.0000 C   0  0
   30.3530   -6.6580    0.0000 C   0  0
   29.6390   -7.0700    0.0000 C   0  0
   28.9240   -6.6580    0.0000 C   0  0
   28.2100   -7.0700    0.0000 C   0  0
   28.2100   -7.8960    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/20:1(11Z))

> <Source_Id>
HMDB10093

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16748

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.4940   -9.8810    0.0000 C   0  0  1  0  0  0
   23.7800   -9.4690    0.0000 C   0  0
   23.0650   -9.8810    0.0000 C   0  0
   23.0650  -10.7060    0.0000 C   0  0
   23.7800  -11.1190    0.0000 C   0  0  2  0  0  0
   24.4940  -10.7060    0.0000 C   0  0
   25.2090   -9.4690    0.0000 O   0  0
   23.7800   -8.6440    0.0000 O   0  0
   23.7800  -11.9440    0.0000 O   0  0
   22.3510  -11.1190    0.0000 O   0  0
   22.3510   -9.4690    0.0000 O   0  0
   25.2090  -11.1190    0.0000 O   0  0
   25.9230   -7.4060    0.0000 C   0  0
   25.9230   -6.5810    0.0000 C   0  0  1  0  0  0
   25.2090   -6.1690    0.0000 C   0  0
   25.2090   -7.8190    0.0000 O   0  0
   24.4940   -6.5810    0.0000 O   0  0
   25.2090   -8.6440    0.0000 P   0  0
   26.0340   -8.6440    0.0000 O   0  0
   24.3840   -8.6440    0.0000 O   0  0
   26.6380   -6.1690    0.0000 O   0  0
   23.0650  -12.3560    0.0000 P   0  0
   22.6530  -11.6420    0.0000 O   0  0
   23.4780  -13.0710    0.0000 O   0  0
   22.3510  -12.7690    0.0000 O   0  0
   21.6360  -10.7060    0.0000 P   0  0
   22.0490   -9.9920    0.0000 O   0  0
   21.2240  -11.4210    0.0000 O   0  0
   20.9220  -10.2940    0.0000 O   0  0
   20.2080  -11.5310    0.0000 C   0  0
   19.4930  -11.1190    0.0000 C   0  0
   19.4930  -10.2940    0.0000 C   0  0
   18.7790   -9.8810    0.0000 C   0  0
   18.7790   -9.0560    0.0000 C   0  0
   18.0640   -8.6440    0.0000 C   0  0
   18.0640   -7.8190    0.0000 C   0  0
   17.3500   -7.4060    0.0000 C   0  0
   17.3500   -6.5810    0.0000 C   0  0
   18.0640   -6.1690    0.0000 C   0  0
   18.7790   -6.5810    0.0000 C   0  0
   19.4930   -6.1690    0.0000 C   0  0
   20.2080   -6.5810    0.0000 C   0  0
   20.9220   -6.1690    0.0000 C   0  0
   21.6360   -6.5810    0.0000 C   0  0
   22.3510   -6.1690    0.0000 C   0  0
   23.0650   -6.5810    0.0000 C   0  0
   23.7800   -6.1690    0.0000 C   0  0
   23.7800   -5.3440    0.0000 O   0  0
   26.6380    1.2560    0.0000 C   0  0
   27.3520    0.8440    0.0000 C   0  0
   27.3520    0.0190    0.0000 C   0  0
   28.0670   -0.3940    0.0000 C   0  0
   28.0670   -1.2190    0.0000 C   0  0
   28.7810   -1.6310    0.0000 C   0  0
   28.7810   -2.4560    0.0000 C   0  0
   29.4960   -2.8690    0.0000 C   0  0
   30.2100   -2.4560    0.0000 C   0  0
   30.9250   -2.8690    0.0000 C   0  0
   30.9250   -3.6940    0.0000 C   0  0
   31.6390   -4.1060    0.0000 C   0  0
   31.6390   -4.9310    0.0000 C   0  0
   30.9250   -5.3440    0.0000 C   0  0
   30.9250   -6.1690    0.0000 C   0  0
   30.2100   -6.5810    0.0000 C   0  0
   29.4960   -6.1690    0.0000 C   0  0
   28.7810   -6.5810    0.0000 C   0  0
   28.0670   -6.1690    0.0000 C   0  0
   27.3520   -6.5810    0.0000 C   0  0
   27.3520   -7.4060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10094

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16749

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.9310   -3.1280    0.0000 C   0  0  1  0  0  0
   15.6450   -3.5410    0.0000 C   0  0
   16.3600   -3.1280    0.0000 C   0  0
   16.3600   -2.3030    0.0000 C   0  0
   15.6450   -1.8910    0.0000 C   0  0  2  0  0  0
   14.9310   -2.3030    0.0000 C   0  0
   14.2160   -3.5410    0.0000 O   0  0
   15.6450   -4.3660    0.0000 O   0  0
   15.6450   -1.0660    0.0000 O   0  0
   17.0740   -1.8910    0.0000 O   0  0
   17.0740   -3.5410    0.0000 O   0  0
   14.2160   -1.8910    0.0000 O   0  0
   13.5020   -5.6030    0.0000 C   0  0
   13.5020   -6.4280    0.0000 C   0  0  1  0  0  0
   12.7870   -6.8410    0.0000 C   0  0
   14.2160   -5.1910    0.0000 O   0  0
   12.0730   -6.4280    0.0000 O   0  0
   14.2160   -4.3660    0.0000 P   0  0
   13.3910   -4.3660    0.0000 O   0  0
   15.0410   -4.3660    0.0000 O   0  0
   14.2160   -6.8410    0.0000 O   0  0
   16.3600   -0.6530    0.0000 P   0  0
   16.7720   -1.3680    0.0000 O   0  0
   15.9470    0.0610    0.0000 O   0  0
   17.0740   -0.2410    0.0000 O   0  0
   17.7890   -2.3030    0.0000 P   0  0
   17.3760   -3.0180    0.0000 O   0  0
   18.2010   -1.5890    0.0000 O   0  0
   18.5030   -2.7160    0.0000 O   0  0
   10.6440   -8.9030    0.0000 C   0  0
   10.6440   -8.0780    0.0000 C   0  0
    9.9290   -7.6660    0.0000 C   0  0
    9.2150   -8.0780    0.0000 C   0  0
    8.5000   -7.6660    0.0000 C   0  0
    7.7860   -8.0780    0.0000 C   0  0
    7.0720   -7.6660    0.0000 C   0  0
    6.3570   -8.0780    0.0000 C   0  0
    5.6430   -7.6660    0.0000 C   0  0
    5.6430   -6.8410    0.0000 C   0  0
    6.3570   -6.4280    0.0000 C   0  0
    7.0720   -6.8410    0.0000 C   0  0
    7.7860   -6.4280    0.0000 C   0  0
    8.5000   -6.8410    0.0000 C   0  0
    9.2150   -6.4280    0.0000 C   0  0
    9.9290   -6.8410    0.0000 C   0  0
   10.6440   -6.4280    0.0000 C   0  0
   11.3580   -6.8410    0.0000 C   0  0
   11.3580   -7.6660    0.0000 O   0  0
   17.7890   -5.6030    0.0000 C   0  0
   18.5030   -5.1910    0.0000 C   0  0
   18.5030   -4.3660    0.0000 C   0  0
   19.2180   -3.9530    0.0000 C   0  0
   19.2180   -3.1280    0.0000 C   0  0
   19.9320   -2.7160    0.0000 C   0  0
   20.6460   -3.1280    0.0000 C   0  0
   20.6460   -3.9530    0.0000 C   0  0
   21.3610   -4.3660    0.0000 C   0  0
   21.3610   -5.1910    0.0000 C   0  0
   20.6460   -5.6030    0.0000 C   0  0
   20.6460   -6.4280    0.0000 C   0  0
   19.9320   -6.8410    0.0000 C   0  0
   19.2180   -6.4280    0.0000 C   0  0
   18.5030   -6.8410    0.0000 C   0  0
   17.7890   -6.4280    0.0000 C   0  0
   17.0740   -6.8410    0.0000 C   0  0
   16.3600   -6.4280    0.0000 C   0  0
   15.6450   -6.8410    0.0000 C   0  0
   14.9310   -6.4280    0.0000 C   0  0
   14.9310   -5.6030    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10095

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16750

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.5960  -10.2350    0.0000 C   0  0  1  0  0  0
   23.8820   -9.8220    0.0000 C   0  0
   23.1680  -10.2350    0.0000 C   0  0
   23.1680  -11.0600    0.0000 C   0  0
   23.8820  -11.4720    0.0000 C   0  0  2  0  0  0
   24.5960  -11.0600    0.0000 C   0  0
   25.3110   -9.8220    0.0000 O   0  0
   23.8820   -8.9980    0.0000 O   0  0
   23.8820  -12.2980    0.0000 O   0  0
   22.4530  -11.4720    0.0000 O   0  0
   22.4530   -9.8220    0.0000 O   0  0
   25.3110  -11.4720    0.0000 O   0  0
   26.0250   -7.7600    0.0000 C   0  0
   26.0250   -6.9350    0.0000 C   0  0  1  0  0  0
   25.3110   -6.5220    0.0000 C   0  0
   25.3110   -8.1720    0.0000 O   0  0
   24.5960   -6.9350    0.0000 O   0  0
   25.3110   -8.9980    0.0000 P   0  0
   26.1360   -8.9980    0.0000 O   0  0
   24.4860   -8.9980    0.0000 O   0  0
   26.7400   -6.5220    0.0000 O   0  0
   23.1680  -12.7100    0.0000 P   0  0
   22.7550  -11.9960    0.0000 O   0  0
   23.5800  -13.4240    0.0000 O   0  0
   22.4530  -13.1220    0.0000 O   0  0
   21.7390  -11.0600    0.0000 P   0  0
   22.1510  -10.3460    0.0000 O   0  0
   21.3260  -11.7740    0.0000 O   0  0
   21.0240  -10.6480    0.0000 O   0  0
   20.3100  -11.8850    0.0000 C   0  0
   19.5950  -11.4720    0.0000 C   0  0
   19.5950  -10.6480    0.0000 C   0  0
   18.8810  -10.2350    0.0000 C   0  0
   18.8810   -9.4100    0.0000 C   0  0
   18.1660   -8.9980    0.0000 C   0  0
   18.1660   -8.1720    0.0000 C   0  0
   17.4520   -7.7600    0.0000 C   0  0
   17.4520   -6.9350    0.0000 C   0  0
   18.1660   -6.5220    0.0000 C   0  0
   18.8810   -6.9350    0.0000 C   0  0
   19.5950   -6.5220    0.0000 C   0  0
   20.3100   -6.9350    0.0000 C   0  0
   21.0240   -6.5220    0.0000 C   0  0
   21.7390   -6.9350    0.0000 C   0  0
   22.4530   -6.5220    0.0000 C   0  0
   23.1680   -6.9350    0.0000 C   0  0
   23.8820   -6.5220    0.0000 C   0  0
   23.8820   -5.6980    0.0000 O   0  0
   30.3120   -5.2850    0.0000 C   0  0
   29.5980   -5.6980    0.0000 C   0  0
   28.8830   -5.2850    0.0000 C   0  0
   28.8830   -4.4600    0.0000 C   0  0
   28.1690   -4.0480    0.0000 C   0  0
   28.1690   -3.2220    0.0000 C   0  0
   28.8830   -2.8100    0.0000 C   0  0
   29.5980   -3.2220    0.0000 C   0  0
   30.3120   -2.8100    0.0000 C   0  0
   31.0270   -3.2220    0.0000 C   0  0
   31.0270   -4.0480    0.0000 C   0  0
   31.7410   -4.4600    0.0000 C   0  0
   31.7410   -5.2850    0.0000 C   0  0
   31.0270   -5.6980    0.0000 C   0  0
   31.0270   -6.5220    0.0000 C   0  0
   30.3120   -6.9350    0.0000 C   0  0
   29.5980   -6.5220    0.0000 C   0  0
   28.8830   -6.9350    0.0000 C   0  0
   28.1690   -6.5220    0.0000 C   0  0
   27.4540   -6.9350    0.0000 C   0  0
   27.4540   -7.7600    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10096

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16751

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.5530   -3.7060    0.0000 C   0  0  1  0  0  0
   16.2680   -4.1180    0.0000 C   0  0
   16.9820   -3.7060    0.0000 C   0  0
   16.9820   -2.8810    0.0000 C   0  0
   16.2680   -2.4680    0.0000 C   0  0  2  0  0  0
   15.5530   -2.8810    0.0000 C   0  0
   14.8390   -4.1180    0.0000 O   0  0
   16.2680   -4.9430    0.0000 O   0  0
   16.2680   -1.6430    0.0000 O   0  0
   17.6970   -2.4680    0.0000 O   0  0
   17.6970   -4.1180    0.0000 O   0  0
   14.8390   -2.4680    0.0000 O   0  0
   14.1240   -6.1810    0.0000 C   0  0
   14.1240   -7.0060    0.0000 C   0  0  1  0  0  0
   13.4100   -7.4180    0.0000 C   0  0
   14.8390   -5.7680    0.0000 O   0  0
   12.6950   -7.0060    0.0000 O   0  0
   14.8390   -4.9430    0.0000 P   0  0
   14.0140   -4.9430    0.0000 O   0  0
   15.6640   -4.9430    0.0000 O   0  0
   14.8390   -7.4180    0.0000 O   0  0
   16.9820   -1.2310    0.0000 P   0  0
   17.3950   -1.9450    0.0000 O   0  0
   16.5700   -0.5160    0.0000 O   0  0
   17.6970   -0.8180    0.0000 O   0  0
   18.4110   -2.8810    0.0000 P   0  0
   17.9990   -3.5950    0.0000 O   0  0
   18.8240   -2.1660    0.0000 O   0  0
   19.1260   -3.2930    0.0000 O   0  0
    2.6930   -2.0560    0.0000 C   0  0
    3.4070   -2.4680    0.0000 C   0  0
    3.4070   -3.2930    0.0000 C   0  0
    4.1220   -3.7060    0.0000 C   0  0
    4.1220   -4.5310    0.0000 C   0  0
    4.8360   -4.9430    0.0000 C   0  0
    4.8360   -5.7680    0.0000 C   0  0
    5.5510   -6.1810    0.0000 C   0  0
    5.5510   -7.0060    0.0000 C   0  0
    6.2650   -7.4180    0.0000 C   0  0
    6.9800   -7.0060    0.0000 C   0  0
    7.6940   -7.4180    0.0000 C   0  0
    8.4090   -7.0060    0.0000 C   0  0
    9.1230   -7.4180    0.0000 C   0  0
    9.8380   -7.0060    0.0000 C   0  0
   10.5520   -7.4180    0.0000 C   0  0
   11.2660   -7.0060    0.0000 C   0  0
   11.9810   -7.4180    0.0000 C   0  0
   11.9810   -8.2430    0.0000 O   0  0
   18.4110   -3.7060    0.0000 C   0  0
   18.4110   -4.5310    0.0000 C   0  0
   19.1260   -4.9430    0.0000 C   0  0
   19.8400   -4.5310    0.0000 C   0  0
   19.8400   -3.7060    0.0000 C   0  0
   20.5550   -3.2930    0.0000 C   0  0
   21.2690   -3.7060    0.0000 C   0  0
   21.2690   -4.5310    0.0000 C   0  0
   21.9840   -4.9430    0.0000 C   0  0
   21.9840   -5.7680    0.0000 C   0  0
   21.2690   -6.1810    0.0000 C   0  0
   21.2690   -7.0060    0.0000 C   0  0
   20.5550   -7.4180    0.0000 C   0  0
   19.8400   -7.0060    0.0000 C   0  0
   19.1260   -7.4180    0.0000 C   0  0
   18.4110   -7.0060    0.0000 C   0  0
   17.6970   -7.4180    0.0000 C   0  0
   16.9820   -7.0060    0.0000 C   0  0
   16.2680   -7.4180    0.0000 C   0  0
   15.5530   -7.0060    0.0000 C   0  0
   15.5530   -6.1810    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10097

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16752

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 65 65  0  0  1  0            999 V2000
   15.6400   -2.6010    0.0000 C   0  0  1  0  0  0
   16.3540   -3.0130    0.0000 C   0  0
   17.0690   -2.6010    0.0000 C   0  0
   17.0690   -1.7760    0.0000 C   0  0
   16.3540   -1.3630    0.0000 C   0  0  2  0  0  0
   15.6400   -1.7760    0.0000 C   0  0
   14.9260   -3.0130    0.0000 O   0  0
   16.3540   -3.8380    0.0000 O   0  0
   16.3540   -0.5380    0.0000 O   0  0
   17.7830   -1.3630    0.0000 O   0  0
   17.7830   -3.0130    0.0000 O   0  0
   14.9260   -1.3630    0.0000 O   0  0
   14.2110   -5.0760    0.0000 C   0  0
   14.2110   -5.9010    0.0000 C   0  0  1  0  0  0
   13.4970   -6.3130    0.0000 C   0  0
   14.9260   -4.6630    0.0000 O   0  0
   12.7820   -5.9010    0.0000 O   0  0
   14.9260   -3.8380    0.0000 P   0  0
   14.1000   -3.8380    0.0000 O   0  0
   15.7500   -3.8380    0.0000 O   0  0
   14.9260   -6.3130    0.0000 O   0  0
   17.0690   -0.1260    0.0000 P   0  0
   17.4810   -0.8400    0.0000 O   0  0
   16.6560    0.5890    0.0000 O   0  0
   17.7830    0.2870    0.0000 O   0  0
   18.4980   -1.7760    0.0000 P   0  0
   18.0850   -2.4900    0.0000 O   0  0
   18.9100   -1.0610    0.0000 O   0  0
   19.2120   -2.1880    0.0000 O   0  0
    9.9240  -10.8510    0.0000 C   0  0
    9.9240  -10.0260    0.0000 C   0  0
    9.2100   -9.6130    0.0000 C   0  0
    9.2100   -8.7880    0.0000 C   0  0
    8.4950   -8.3760    0.0000 C   0  0
    7.7810   -8.7880    0.0000 C   0  0
    7.0660   -8.3760    0.0000 C   0  0
    7.0660   -7.5510    0.0000 C   0  0
    6.3520   -7.1380    0.0000 C   0  0
    6.3520   -6.3130    0.0000 C   0  0
    7.0660   -5.9010    0.0000 C   0  0
    7.7810   -6.3130    0.0000 C   0  0
    8.4950   -5.9010    0.0000 C   0  0
    9.2100   -6.3130    0.0000 C   0  0
    9.9240   -5.9010    0.0000 C   0  0
   10.6390   -6.3130    0.0000 C   0  0
   11.3530   -5.9010    0.0000 C   0  0
   12.0680   -6.3130    0.0000 C   0  0
   12.0680   -7.1380    0.0000 O   0  0
   26.3570   -6.3130    0.0000 C   0  0
   25.6430   -5.9010    0.0000 C   0  0
   24.9280   -6.3130    0.0000 C   0  0
   24.2140   -5.9010    0.0000 C   0  0
   23.4990   -6.3130    0.0000 C   0  0
   22.7850   -5.9010    0.0000 C   0  0
   22.0700   -6.3130    0.0000 C   0  0
   21.3560   -5.9010    0.0000 C   0  0
   20.6410   -6.3130    0.0000 C   0  0
   19.9270   -5.9010    0.0000 C   0  0
   19.2120   -6.3130    0.0000 C   0  0
   18.4980   -5.9010    0.0000 C   0  0
   17.7830   -6.3130    0.0000 C   0  0
   17.0690   -5.9010    0.0000 C   0  0
   16.3540   -6.3130    0.0000 C   0  0
   15.6400   -5.9010    0.0000 C   0  0
   15.6400   -5.0760    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 64  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10098

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16753

> <Molecular_Formula>
C43H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.9540   -2.5930    0.0000 C   0  0  1  0  0  0
   15.6690   -3.0060    0.0000 C   0  0
   16.3830   -2.5930    0.0000 C   0  0
   16.3830   -1.7680    0.0000 C   0  0
   15.6690   -1.3560    0.0000 C   0  0  2  0  0  0
   14.9540   -1.7680    0.0000 C   0  0
   14.2400   -3.0060    0.0000 O   0  0
   15.6690   -3.8310    0.0000 O   0  0
   15.6690   -0.5310    0.0000 O   0  0
   17.0980   -1.3560    0.0000 O   0  0
   17.0980   -3.0060    0.0000 O   0  0
   14.2400   -1.3560    0.0000 O   0  0
   13.5260   -5.0680    0.0000 C   0  0
   13.5260   -5.8930    0.0000 C   0  0  1  0  0  0
   12.8110   -6.3060    0.0000 C   0  0
   14.2400   -4.6560    0.0000 O   0  0
   12.0960   -5.8930    0.0000 O   0  0
   14.2400   -3.8310    0.0000 P   0  0
   13.4150   -3.8310    0.0000 O   0  0
   15.0650   -3.8310    0.0000 O   0  0
   14.2400   -6.3060    0.0000 O   0  0
   16.3830   -0.1180    0.0000 P   0  0
   16.7960   -0.8330    0.0000 O   0  0
   15.9710    0.5960    0.0000 O   0  0
   17.0980    0.2940    0.0000 O   0  0
   17.8120   -1.7680    0.0000 P   0  0
   17.4000   -2.4830    0.0000 O   0  0
   18.2250   -1.0540    0.0000 O   0  0
   18.5270   -2.1810    0.0000 O   0  0
    9.2390  -10.8430    0.0000 C   0  0
    9.2390  -10.0180    0.0000 C   0  0
    8.5240   -9.6060    0.0000 C   0  0
    8.5240   -8.7810    0.0000 C   0  0
    7.8100   -8.3680    0.0000 C   0  0
    7.0950   -8.7810    0.0000 C   0  0
    6.3810   -8.3680    0.0000 C   0  0
    6.3810   -7.5430    0.0000 C   0  0
    5.6660   -7.1310    0.0000 C   0  0
    5.6660   -6.3060    0.0000 C   0  0
    6.3810   -5.8930    0.0000 C   0  0
    7.0950   -6.3060    0.0000 C   0  0
    7.8100   -5.8930    0.0000 C   0  0
    8.5240   -6.3060    0.0000 C   0  0
    9.2390   -5.8930    0.0000 C   0  0
    9.9530   -6.3060    0.0000 C   0  0
   10.6680   -5.8930    0.0000 C   0  0
   11.3820   -6.3060    0.0000 C   0  0
   11.3820   -7.1310    0.0000 O   0  0
   27.1000   -6.3060    0.0000 C   0  0
   26.3860   -5.8930    0.0000 C   0  0
   25.6720   -6.3060    0.0000 C   0  0
   24.9570   -5.8930    0.0000 C   0  0
   24.2420   -6.3060    0.0000 C   0  0
   23.5280   -5.8930    0.0000 C   0  0
   22.8140   -6.3060    0.0000 C   0  0
   22.0990   -5.8930    0.0000 C   0  0
   21.3850   -6.3060    0.0000 C   0  0
   20.6700   -5.8930    0.0000 C   0  0
   19.9560   -6.3060    0.0000 C   0  0
   19.2410   -5.8930    0.0000 C   0  0
   18.5270   -6.3060    0.0000 C   0  0
   17.8120   -5.8930    0.0000 C   0  0
   17.0980   -6.3060    0.0000 C   0  0
   16.3830   -5.8930    0.0000 C   0  0
   15.6690   -6.3060    0.0000 C   0  0
   14.9540   -5.8930    0.0000 C   0  0
   14.9540   -5.0680    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB10099

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16754

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.3980  -10.4250    0.0000 C   0  0  1  0  0  0
   24.6840  -10.0120    0.0000 C   0  0
   23.9690  -10.4250    0.0000 C   0  0
   23.9690  -11.2500    0.0000 C   0  0
   24.6840  -11.6620    0.0000 C   0  0  2  0  0  0
   25.3980  -11.2500    0.0000 C   0  0
   26.1130  -10.0120    0.0000 O   0  0
   24.6840   -9.1870    0.0000 O   0  0
   24.6840  -12.4870    0.0000 O   0  0
   23.2550  -11.6620    0.0000 O   0  0
   23.2550  -10.0120    0.0000 O   0  0
   26.1130  -11.6620    0.0000 O   0  0
   26.8270   -7.9500    0.0000 C   0  0
   26.8270   -7.1250    0.0000 C   0  0  1  0  0  0
   26.1130   -6.7120    0.0000 C   0  0
   26.1130   -8.3620    0.0000 O   0  0
   25.3980   -7.1250    0.0000 O   0  0
   26.1130   -9.1870    0.0000 P   0  0
   26.9380   -9.1870    0.0000 O   0  0
   25.2880   -9.1870    0.0000 O   0  0
   27.5420   -6.7120    0.0000 O   0  0
   23.9690  -12.9000    0.0000 P   0  0
   23.5570  -12.1850    0.0000 O   0  0
   24.3820  -13.6140    0.0000 O   0  0
   23.2550  -13.3120    0.0000 O   0  0
   22.5400  -11.2500    0.0000 P   0  0
   22.9530  -10.5350    0.0000 O   0  0
   22.1280  -11.9640    0.0000 O   0  0
   21.8260  -10.8370    0.0000 O   0  0
   21.1120   -9.6000    0.0000 C   0  0
   20.3970   -9.1870    0.0000 C   0  0
   19.6820   -9.6000    0.0000 C   0  0
   18.9680   -9.1870    0.0000 C   0  0
   18.2540   -9.6000    0.0000 C   0  0
   17.5390   -9.1870    0.0000 C   0  0
   17.5390   -8.3620    0.0000 C   0  0
   18.2540   -7.9500    0.0000 C   0  0
   18.2540   -7.1250    0.0000 C   0  0
   18.9680   -6.7120    0.0000 C   0  0
   19.6820   -7.1250    0.0000 C   0  0
   20.3970   -6.7120    0.0000 C   0  0
   21.1120   -7.1250    0.0000 C   0  0
   21.8260   -6.7120    0.0000 C   0  0
   22.5400   -7.1250    0.0000 C   0  0
   23.2550   -6.7120    0.0000 C   0  0
   23.9690   -7.1250    0.0000 C   0  0
   24.6840   -6.7120    0.0000 C   0  0
   24.6840   -5.8870    0.0000 O   0  0
   33.9720   -3.0000    0.0000 C   0  0
   34.6860   -3.4120    0.0000 C   0  0
   34.6860   -4.2370    0.0000 C   0  0
   35.4010   -4.6500    0.0000 C   0  0
   35.4010   -5.4750    0.0000 C   0  0
   36.1150   -5.8870    0.0000 C   0  0
   36.1150   -6.7120    0.0000 C   0  0
   35.4010   -7.1250    0.0000 C   0  0
   34.6860   -6.7120    0.0000 C   0  0
   33.9720   -7.1250    0.0000 C   0  0
   33.2580   -6.7120    0.0000 C   0  0
   32.5430   -7.1250    0.0000 C   0  0
   31.8280   -6.7120    0.0000 C   0  0
   31.1140   -7.1250    0.0000 C   0  0
   30.4000   -6.7120    0.0000 C   0  0
   29.6850   -7.1250    0.0000 C   0  0
   28.9710   -6.7120    0.0000 C   0  0
   28.2560   -7.1250    0.0000 C   0  0
   28.2560   -7.9500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10100

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16755

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.1670  -10.2790    0.0000 C   0  0  1  0  0  0
   24.4530   -9.8660    0.0000 C   0  0
   23.7380  -10.2790    0.0000 C   0  0
   23.7380  -11.1040    0.0000 C   0  0
   24.4530  -11.5160    0.0000 C   0  0  2  0  0  0
   25.1670  -11.1040    0.0000 C   0  0
   25.8820   -9.8660    0.0000 O   0  0
   24.4530   -9.0420    0.0000 O   0  0
   24.4530  -12.3420    0.0000 O   0  0
   23.0240  -11.5160    0.0000 O   0  0
   23.0240   -9.8660    0.0000 O   0  0
   25.8820  -11.5160    0.0000 O   0  0
   26.5960   -7.8040    0.0000 C   0  0
   26.5960   -6.9790    0.0000 C   0  0  1  0  0  0
   25.8820   -6.5660    0.0000 C   0  0
   25.8820   -8.2160    0.0000 O   0  0
   25.1670   -6.9790    0.0000 O   0  0
   25.8820   -9.0420    0.0000 P   0  0
   26.7070   -9.0420    0.0000 O   0  0
   25.0570   -9.0420    0.0000 O   0  0
   27.3110   -6.5660    0.0000 O   0  0
   23.7380  -12.7540    0.0000 P   0  0
   23.3260  -12.0400    0.0000 O   0  0
   24.1510  -13.4680    0.0000 O   0  0
   23.0240  -13.1660    0.0000 O   0  0
   22.3090  -11.1040    0.0000 P   0  0
   22.7220  -10.3900    0.0000 O   0  0
   21.8970  -11.8180    0.0000 O   0  0
   21.5950  -10.6920    0.0000 O   0  0
   20.8800   -9.4540    0.0000 C   0  0
   20.1660   -9.0420    0.0000 C   0  0
   19.4510   -9.4540    0.0000 C   0  0
   18.7370   -9.0420    0.0000 C   0  0
   18.0220   -9.4540    0.0000 C   0  0
   17.3080   -9.0420    0.0000 C   0  0
   17.3080   -8.2160    0.0000 C   0  0
   18.0220   -7.8040    0.0000 C   0  0
   18.0220   -6.9790    0.0000 C   0  0
   18.7370   -6.5660    0.0000 C   0  0
   19.4510   -6.9790    0.0000 C   0  0
   20.1660   -6.5660    0.0000 C   0  0
   20.8800   -6.9790    0.0000 C   0  0
   21.5950   -6.5660    0.0000 C   0  0
   22.3090   -6.9790    0.0000 C   0  0
   23.0240   -6.5660    0.0000 C   0  0
   23.7380   -6.9790    0.0000 C   0  0
   24.4530   -6.5660    0.0000 C   0  0
   24.4530   -5.7420    0.0000 O   0  0
   31.5970   -1.6160    0.0000 C   0  0
   32.3120   -2.0290    0.0000 C   0  0
   32.3120   -2.8540    0.0000 C   0  0
   33.0260   -3.2660    0.0000 C   0  0
   33.0260   -4.0920    0.0000 C   0  0
   33.7410   -4.5040    0.0000 C   0  0
   33.7410   -5.3290    0.0000 C   0  0
   34.4550   -5.7420    0.0000 C   0  0
   34.4550   -6.5660    0.0000 C   0  0
   33.7410   -6.9790    0.0000 C   0  0
   33.0260   -6.5660    0.0000 C   0  0
   32.3120   -6.9790    0.0000 C   0  0
   31.5970   -6.5660    0.0000 C   0  0
   30.8830   -6.9790    0.0000 C   0  0
   30.1680   -6.5660    0.0000 C   0  0
   29.4540   -6.9790    0.0000 C   0  0
   28.7400   -6.5660    0.0000 C   0  0
   28.0250   -6.9790    0.0000 C   0  0
   28.0250   -7.8040    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10101

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16756

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.2510  -10.3880    0.0000 C   0  0  1  0  0  0
   24.5370   -9.9760    0.0000 C   0  0
   23.8220  -10.3880    0.0000 C   0  0
   23.8220  -11.2130    0.0000 C   0  0
   24.5370  -11.6260    0.0000 C   0  0  2  0  0  0
   25.2510  -11.2130    0.0000 C   0  0
   25.9660   -9.9760    0.0000 O   0  0
   24.5370   -9.1510    0.0000 O   0  0
   24.5370  -12.4510    0.0000 O   0  0
   23.1080  -11.6260    0.0000 O   0  0
   23.1080   -9.9760    0.0000 O   0  0
   25.9660  -11.6260    0.0000 O   0  0
   26.6800   -7.9130    0.0000 C   0  0
   26.6800   -7.0880    0.0000 C   0  0  1  0  0  0
   25.9660   -6.6760    0.0000 C   0  0
   25.9660   -8.3260    0.0000 O   0  0
   25.2510   -7.0880    0.0000 O   0  0
   25.9660   -9.1510    0.0000 P   0  0
   26.7910   -9.1510    0.0000 O   0  0
   25.1410   -9.1510    0.0000 O   0  0
   27.3950   -6.6760    0.0000 O   0  0
   23.8220  -12.8630    0.0000 P   0  0
   23.4100  -12.1490    0.0000 O   0  0
   24.2350  -13.5780    0.0000 O   0  0
   23.1080  -13.2760    0.0000 O   0  0
   22.3930  -11.2130    0.0000 P   0  0
   22.8060  -10.4990    0.0000 O   0  0
   21.9810  -11.9280    0.0000 O   0  0
   21.6790  -10.8010    0.0000 O   0  0
   20.9640   -9.5630    0.0000 C   0  0
   20.2500   -9.1510    0.0000 C   0  0
   19.5350   -9.5630    0.0000 C   0  0
   18.8210   -9.1510    0.0000 C   0  0
   18.1060   -9.5630    0.0000 C   0  0
   17.3920   -9.1510    0.0000 C   0  0
   17.3920   -8.3260    0.0000 C   0  0
   18.1060   -7.9130    0.0000 C   0  0
   18.1060   -7.0880    0.0000 C   0  0
   18.8210   -6.6760    0.0000 C   0  0
   19.5350   -7.0880    0.0000 C   0  0
   20.2500   -6.6760    0.0000 C   0  0
   20.9640   -7.0880    0.0000 C   0  0
   21.6790   -6.6760    0.0000 C   0  0
   22.3930   -7.0880    0.0000 C   0  0
   23.1080   -6.6760    0.0000 C   0  0
   23.8220   -7.0880    0.0000 C   0  0
   24.5370   -6.6760    0.0000 C   0  0
   24.5370   -5.8510    0.0000 O   0  0
   31.6820   -4.2010    0.0000 C   0  0
   32.3960   -4.6130    0.0000 C   0  0
   33.1100   -4.2010    0.0000 C   0  0
   33.8250   -4.6130    0.0000 C   0  0
   34.5390   -4.2010    0.0000 C   0  0
   35.2540   -4.6130    0.0000 C   0  0
   35.2540   -5.4380    0.0000 C   0  0
   34.5390   -5.8510    0.0000 C   0  0
   34.5390   -6.6760    0.0000 C   0  0
   33.8250   -7.0880    0.0000 C   0  0
   33.1100   -6.6760    0.0000 C   0  0
   32.3960   -7.0880    0.0000 C   0  0
   31.6820   -6.6760    0.0000 C   0  0
   30.9670   -7.0880    0.0000 C   0  0
   30.2520   -6.6760    0.0000 C   0  0
   29.5380   -7.0880    0.0000 C   0  0
   28.8240   -6.6760    0.0000 C   0  0
   28.1090   -7.0880    0.0000 C   0  0
   28.1090   -7.9130    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10102

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16757

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.2260   -2.5860    0.0000 C   0  0  1  0  0  0
   14.9410   -2.9980    0.0000 C   0  0
   15.6550   -2.5860    0.0000 C   0  0
   15.6550   -1.7610    0.0000 C   0  0
   14.9410   -1.3480    0.0000 C   0  0  2  0  0  0
   14.2260   -1.7610    0.0000 C   0  0
   13.5120   -2.9980    0.0000 O   0  0
   14.9410   -3.8240    0.0000 O   0  0
   14.9410   -0.5240    0.0000 O   0  0
   16.3700   -1.3480    0.0000 O   0  0
   16.3700   -2.9980    0.0000 O   0  0
   13.5120   -1.3480    0.0000 O   0  0
   12.7980   -5.0610    0.0000 C   0  0
   12.7980   -5.8860    0.0000 C   0  0  1  0  0  0
   12.0830   -6.2980    0.0000 C   0  0
   13.5120   -4.6480    0.0000 O   0  0
   11.3680   -5.8860    0.0000 O   0  0
   13.5120   -3.8240    0.0000 P   0  0
   12.6870   -3.8240    0.0000 O   0  0
   14.3370   -3.8240    0.0000 O   0  0
   13.5120   -6.2980    0.0000 O   0  0
   15.6550   -0.1110    0.0000 P   0  0
   16.0680   -0.8260    0.0000 O   0  0
   15.2430    0.6030    0.0000 O   0  0
   16.3700    0.3020    0.0000 O   0  0
   17.0840   -1.7610    0.0000 P   0  0
   16.6720   -2.4760    0.0000 O   0  0
   17.4970   -1.0470    0.0000 O   0  0
   17.7990   -2.1740    0.0000 O   0  0
    8.5110  -10.8360    0.0000 C   0  0
    8.5110  -10.0110    0.0000 C   0  0
    7.7960   -9.5980    0.0000 C   0  0
    7.7960   -8.7740    0.0000 C   0  0
    7.0820   -8.3610    0.0000 C   0  0
    6.3670   -8.7740    0.0000 C   0  0
    5.6530   -8.3610    0.0000 C   0  0
    5.6530   -7.5360    0.0000 C   0  0
    4.9380   -7.1240    0.0000 C   0  0
    4.9380   -6.2980    0.0000 C   0  0
    5.6530   -5.8860    0.0000 C   0  0
    6.3670   -6.2980    0.0000 C   0  0
    7.0820   -5.8860    0.0000 C   0  0
    7.7960   -6.2980    0.0000 C   0  0
    8.5110   -5.8860    0.0000 C   0  0
    9.2250   -6.2980    0.0000 C   0  0
    9.9400   -5.8860    0.0000 C   0  0
   10.6540   -6.2980    0.0000 C   0  0
   10.6540   -7.1240    0.0000 O   0  0
   27.8010   -6.2980    0.0000 C   0  0
   27.0870   -5.8860    0.0000 C   0  0
   26.3720   -6.2980    0.0000 C   0  0
   25.6580   -5.8860    0.0000 C   0  0
   24.9440   -6.2980    0.0000 C   0  0
   24.2290   -5.8860    0.0000 C   0  0
   23.5140   -6.2980    0.0000 C   0  0
   22.8000   -5.8860    0.0000 C   0  0
   22.0860   -6.2980    0.0000 C   0  0
   21.3710   -5.8860    0.0000 C   0  0
   20.6570   -6.2980    0.0000 C   0  0
   19.9420   -5.8860    0.0000 C   0  0
   19.2280   -6.2980    0.0000 C   0  0
   18.5130   -5.8860    0.0000 C   0  0
   17.7990   -6.2980    0.0000 C   0  0
   17.0840   -5.8860    0.0000 C   0  0
   16.3700   -6.2980    0.0000 C   0  0
   15.6550   -5.8860    0.0000 C   0  0
   14.9410   -6.2980    0.0000 C   0  0
   14.2260   -5.8860    0.0000 C   0  0
   14.2260   -5.0610    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/20:0)

> <Source_Id>
HMDB10103

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16758

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   25.2700  -10.2640    0.0000 C   0  0  1  0  0  0
   24.5560   -9.8520    0.0000 C   0  0
   23.8410  -10.2640    0.0000 C   0  0
   23.8410  -11.0890    0.0000 C   0  0
   24.5560  -11.5020    0.0000 C   0  0  2  0  0  0
   25.2700  -11.0890    0.0000 C   0  0
   25.9850   -9.8520    0.0000 O   0  0
   24.5560   -9.0270    0.0000 O   0  0
   24.5560  -12.3270    0.0000 O   0  0
   23.1270  -11.5020    0.0000 O   0  0
   23.1270   -9.8520    0.0000 O   0  0
   25.9850  -11.5020    0.0000 O   0  0
   26.6990   -7.7890    0.0000 C   0  0
   26.6990   -6.9640    0.0000 C   0  0  1  0  0  0
   25.9850   -6.5520    0.0000 C   0  0
   25.9850   -8.2020    0.0000 O   0  0
   25.2700   -6.9640    0.0000 O   0  0
   25.9850   -9.0270    0.0000 P   0  0
   26.8100   -9.0270    0.0000 O   0  0
   25.1600   -9.0270    0.0000 O   0  0
   27.4140   -6.5520    0.0000 O   0  0
   23.8410  -12.7390    0.0000 P   0  0
   23.4290  -12.0250    0.0000 O   0  0
   24.2540  -13.4540    0.0000 O   0  0
   23.1270  -13.1520    0.0000 O   0  0
   22.4120  -11.0890    0.0000 P   0  0
   22.8250  -10.3750    0.0000 O   0  0
   22.0000  -11.8040    0.0000 O   0  0
   21.6980  -10.6770    0.0000 O   0  0
   20.9830   -9.4390    0.0000 C   0  0
   20.2690   -9.0270    0.0000 C   0  0
   19.5540   -9.4390    0.0000 C   0  0
   18.8400   -9.0270    0.0000 C   0  0
   18.1250   -9.4390    0.0000 C   0  0
   17.4110   -9.0270    0.0000 C   0  0
   17.4110   -8.2020    0.0000 C   0  0
   18.1250   -7.7890    0.0000 C   0  0
   18.1250   -6.9640    0.0000 C   0  0
   18.8400   -6.5520    0.0000 C   0  0
   19.5540   -6.9640    0.0000 C   0  0
   20.2690   -6.5520    0.0000 C   0  0
   20.9830   -6.9640    0.0000 C   0  0
   21.6980   -6.5520    0.0000 C   0  0
   22.4120   -6.9640    0.0000 C   0  0
   23.1270   -6.5520    0.0000 C   0  0
   23.8410   -6.9640    0.0000 C   0  0
   24.5560   -6.5520    0.0000 C   0  0
   24.5560   -5.7270    0.0000 O   0  0
   33.1290   -1.6020    0.0000 C   0  0
   33.8440   -2.0140    0.0000 C   0  0
   33.8440   -2.8390    0.0000 C   0  0
   34.5580   -3.2520    0.0000 C   0  0
   34.5580   -4.0770    0.0000 C   0  0
   35.2730   -4.4890    0.0000 C   0  0
   35.2730   -5.3140    0.0000 C   0  0
   35.9870   -5.7270    0.0000 C   0  0
   35.9870   -6.5520    0.0000 C   0  0
   35.2730   -6.9640    0.0000 C   0  0
   34.5580   -6.5520    0.0000 C   0  0
   33.8440   -6.9640    0.0000 C   0  0
   33.1290   -6.5520    0.0000 C   0  0
   32.4150   -6.9640    0.0000 C   0  0
   31.7000   -6.5520    0.0000 C   0  0
   30.9860   -6.9640    0.0000 C   0  0
   30.2710   -6.5520    0.0000 C   0  0
   29.5570   -6.9640    0.0000 C   0  0
   28.8420   -6.5520    0.0000 C   0  0
   28.1280   -6.9640    0.0000 C   0  0
   28.1280   -7.7890    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB10104

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16759

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   25.3520  -10.3700    0.0000 C   0  0  1  0  0  0
   24.6370   -9.9580    0.0000 C   0  0
   23.9230  -10.3700    0.0000 C   0  0
   23.9230  -11.1960    0.0000 C   0  0
   24.6370  -11.6080    0.0000 C   0  0  2  0  0  0
   25.3520  -11.1960    0.0000 C   0  0
   26.0660   -9.9580    0.0000 O   0  0
   24.6370   -9.1330    0.0000 O   0  0
   24.6370  -12.4330    0.0000 O   0  0
   23.2080  -11.6080    0.0000 O   0  0
   23.2080   -9.9580    0.0000 O   0  0
   26.0660  -11.6080    0.0000 O   0  0
   26.7810   -7.8960    0.0000 C   0  0
   26.7810   -7.0700    0.0000 C   0  0  1  0  0  0
   26.0660   -6.6580    0.0000 C   0  0
   26.0660   -8.3080    0.0000 O   0  0
   25.3520   -7.0700    0.0000 O   0  0
   26.0660   -9.1330    0.0000 P   0  0
   26.8910   -9.1330    0.0000 O   0  0
   25.2410   -9.1330    0.0000 O   0  0
   27.4950   -6.6580    0.0000 O   0  0
   23.9230  -12.8460    0.0000 P   0  0
   23.5100  -12.1310    0.0000 O   0  0
   24.3350  -13.5600    0.0000 O   0  0
   23.2080  -13.2580    0.0000 O   0  0
   22.4940  -11.1960    0.0000 P   0  0
   22.9060  -10.4810    0.0000 O   0  0
   22.0810  -11.9100    0.0000 O   0  0
   21.7790  -10.7830    0.0000 O   0  0
   21.0650   -9.5460    0.0000 C   0  0
   20.3500   -9.1330    0.0000 C   0  0
   19.6360   -9.5460    0.0000 C   0  0
   18.9220   -9.1330    0.0000 C   0  0
   18.2070   -9.5460    0.0000 C   0  0
   17.4930   -9.1330    0.0000 C   0  0
   17.4930   -8.3080    0.0000 C   0  0
   18.2070   -7.8960    0.0000 C   0  0
   18.2070   -7.0700    0.0000 C   0  0
   18.9220   -6.6580    0.0000 C   0  0
   19.6360   -7.0700    0.0000 C   0  0
   20.3500   -6.6580    0.0000 C   0  0
   21.0650   -7.0700    0.0000 C   0  0
   21.7790   -6.6580    0.0000 C   0  0
   22.4940   -7.0700    0.0000 C   0  0
   23.2080   -6.6580    0.0000 C   0  0
   23.9230   -7.0700    0.0000 C   0  0
   24.6370   -6.6580    0.0000 C   0  0
   24.6370   -5.8330    0.0000 O   0  0
   33.2110   -4.1830    0.0000 C   0  0
   33.9250   -4.5960    0.0000 C   0  0
   34.6400   -4.1830    0.0000 C   0  0
   35.3540   -4.5960    0.0000 C   0  0
   36.0690   -4.1830    0.0000 C   0  0
   36.7830   -4.5960    0.0000 C   0  0
   36.7830   -5.4200    0.0000 C   0  0
   36.0690   -5.8330    0.0000 C   0  0
   36.0690   -6.6580    0.0000 C   0  0
   35.3540   -7.0700    0.0000 C   0  0
   34.6400   -6.6580    0.0000 C   0  0
   33.9250   -7.0700    0.0000 C   0  0
   33.2110   -6.6580    0.0000 C   0  0
   32.4960   -7.0700    0.0000 C   0  0
   31.7820   -6.6580    0.0000 C   0  0
   31.0680   -7.0700    0.0000 C   0  0
   30.3530   -6.6580    0.0000 C   0  0
   29.6390   -7.0700    0.0000 C   0  0
   28.9240   -6.6580    0.0000 C   0  0
   28.2100   -7.0700    0.0000 C   0  0
   28.2100   -7.8960    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Source_Id>
HMDB10105

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16760

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.4130   -9.7750    0.0000 C   0  0  1  0  0  0
   23.6980   -9.3630    0.0000 C   0  0
   22.9840   -9.7750    0.0000 C   0  0
   22.9840  -10.6000    0.0000 C   0  0
   23.6980  -11.0130    0.0000 C   0  0  2  0  0  0
   24.4130  -10.6000    0.0000 C   0  0
   25.1270   -9.3630    0.0000 O   0  0
   23.6980   -8.5380    0.0000 O   0  0
   23.6980  -11.8380    0.0000 O   0  0
   22.2690  -11.0130    0.0000 O   0  0
   22.2690   -9.3630    0.0000 O   0  0
   25.1270  -11.0130    0.0000 O   0  0
   25.8420   -7.3000    0.0000 C   0  0
   25.8420   -6.4750    0.0000 C   0  0  1  0  0  0
   25.1270   -6.0630    0.0000 C   0  0
   25.1270   -7.7130    0.0000 O   0  0
   24.4130   -6.4750    0.0000 O   0  0
   25.1270   -8.5380    0.0000 P   0  0
   25.9520   -8.5380    0.0000 O   0  0
   24.3020   -8.5380    0.0000 O   0  0
   26.5560   -6.0630    0.0000 O   0  0
   22.9840  -12.2500    0.0000 P   0  0
   22.5710  -11.5360    0.0000 O   0  0
   23.3960  -12.9650    0.0000 O   0  0
   22.2690  -12.6630    0.0000 O   0  0
   21.5550  -10.6000    0.0000 P   0  0
   21.9670   -9.8860    0.0000 O   0  0
   21.1420  -11.3150    0.0000 O   0  0
   20.8400  -10.1880    0.0000 O   0  0
   20.1260   -8.9500    0.0000 C   0  0
   19.4110   -8.5380    0.0000 C   0  0
   18.6970   -8.9500    0.0000 C   0  0
   17.9820   -8.5380    0.0000 C   0  0
   17.2680   -8.9500    0.0000 C   0  0
   16.5540   -8.5380    0.0000 C   0  0
   16.5540   -7.7130    0.0000 C   0  0
   17.2680   -7.3000    0.0000 C   0  0
   17.2680   -6.4750    0.0000 C   0  0
   17.9820   -6.0630    0.0000 C   0  0
   18.6970   -6.4750    0.0000 C   0  0
   19.4110   -6.0630    0.0000 C   0  0
   20.1260   -6.4750    0.0000 C   0  0
   20.8400   -6.0630    0.0000 C   0  0
   21.5550   -6.4750    0.0000 C   0  0
   22.2690   -6.0630    0.0000 C   0  0
   22.9840   -6.4750    0.0000 C   0  0
   23.6980   -6.0630    0.0000 C   0  0
   23.6980   -5.2380    0.0000 O   0  0
   26.5560    1.3620    0.0000 C   0  0
   27.2710    0.9500    0.0000 C   0  0
   27.2710    0.1250    0.0000 C   0  0
   27.9850   -0.2880    0.0000 C   0  0
   27.9850   -1.1130    0.0000 C   0  0
   28.7000   -1.5250    0.0000 C   0  0
   28.7000   -2.3500    0.0000 C   0  0
   29.4140   -2.7630    0.0000 C   0  0
   30.1280   -2.3500    0.0000 C   0  0
   30.8430   -2.7630    0.0000 C   0  0
   30.8430   -3.5880    0.0000 C   0  0
   31.5570   -4.0000    0.0000 C   0  0
   31.5570   -4.8250    0.0000 C   0  0
   30.8430   -5.2380    0.0000 C   0  0
   30.8430   -6.0630    0.0000 C   0  0
   30.1280   -6.4750    0.0000 C   0  0
   29.4140   -6.0630    0.0000 C   0  0
   28.7000   -6.4750    0.0000 C   0  0
   27.9850   -6.0630    0.0000 C   0  0
   27.2710   -6.4750    0.0000 C   0  0
   27.2710   -7.3000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10106

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16761

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.0330   -2.9510    0.0000 C   0  0  1  0  0  0
   15.7470   -3.3640    0.0000 C   0  0
   16.4620   -2.9510    0.0000 C   0  0
   16.4620   -2.1260    0.0000 C   0  0
   15.7470   -1.7140    0.0000 C   0  0  2  0  0  0
   15.0330   -2.1260    0.0000 C   0  0
   14.3180   -3.3640    0.0000 O   0  0
   15.7470   -4.1890    0.0000 O   0  0
   15.7470   -0.8890    0.0000 O   0  0
   17.1760   -1.7140    0.0000 O   0  0
   17.1760   -3.3640    0.0000 O   0  0
   14.3180   -1.7140    0.0000 O   0  0
   13.6040   -5.4260    0.0000 C   0  0
   13.6040   -6.2510    0.0000 C   0  0  1  0  0  0
   12.8890   -6.6640    0.0000 C   0  0
   14.3180   -5.0140    0.0000 O   0  0
   12.1750   -6.2510    0.0000 O   0  0
   14.3180   -4.1890    0.0000 P   0  0
   13.4930   -4.1890    0.0000 O   0  0
   15.1430   -4.1890    0.0000 O   0  0
   14.3180   -6.6640    0.0000 O   0  0
   16.4620   -0.4760    0.0000 P   0  0
   16.8740   -1.1910    0.0000 O   0  0
   16.0490    0.2380    0.0000 O   0  0
   17.1760   -0.0640    0.0000 O   0  0
   17.8910   -2.1260    0.0000 P   0  0
   17.4780   -2.8410    0.0000 O   0  0
   18.3030   -1.4120    0.0000 O   0  0
   18.6050   -2.5390    0.0000 O   0  0
    9.3170  -11.2010    0.0000 C   0  0
    9.3170  -10.3760    0.0000 C   0  0
    8.6020   -9.9640    0.0000 C   0  0
    8.6020   -9.1390    0.0000 C   0  0
    7.8880   -8.7260    0.0000 C   0  0
    7.1740   -9.1390    0.0000 C   0  0
    6.4590   -8.7260    0.0000 C   0  0
    6.4590   -7.9010    0.0000 C   0  0
    5.7450   -7.4890    0.0000 C   0  0
    5.7450   -6.6640    0.0000 C   0  0
    6.4590   -6.2510    0.0000 C   0  0
    7.1740   -6.6640    0.0000 C   0  0
    7.8880   -6.2510    0.0000 C   0  0
    8.6020   -6.6640    0.0000 C   0  0
    9.3170   -6.2510    0.0000 C   0  0
   10.0320   -6.6640    0.0000 C   0  0
   10.7460   -6.2510    0.0000 C   0  0
   11.4600   -6.6640    0.0000 C   0  0
   11.4600   -7.4890    0.0000 O   0  0
   17.8910   -5.4260    0.0000 C   0  0
   18.6050   -5.0140    0.0000 C   0  0
   18.6050   -4.1890    0.0000 C   0  0
   19.3200   -3.7760    0.0000 C   0  0
   19.3200   -2.9510    0.0000 C   0  0
   20.0340   -2.5390    0.0000 C   0  0
   20.7480   -2.9510    0.0000 C   0  0
   20.7480   -3.7760    0.0000 C   0  0
   21.4630   -4.1890    0.0000 C   0  0
   21.4630   -5.0140    0.0000 C   0  0
   20.7480   -5.4260    0.0000 C   0  0
   20.7480   -6.2510    0.0000 C   0  0
   20.0340   -6.6640    0.0000 C   0  0
   19.3200   -6.2510    0.0000 C   0  0
   18.6050   -6.6640    0.0000 C   0  0
   17.8910   -6.2510    0.0000 C   0  0
   17.1760   -6.6640    0.0000 C   0  0
   16.4620   -6.2510    0.0000 C   0  0
   15.7470   -6.6640    0.0000 C   0  0
   15.0330   -6.2510    0.0000 C   0  0
   15.0330   -5.4260    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10107

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16762

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.8600   -2.5870    0.0000 C   0  0  1  0  0  0
   15.5740   -3.0000    0.0000 C   0  0
   16.2890   -2.5870    0.0000 C   0  0
   16.2890   -1.7620    0.0000 C   0  0
   15.5740   -1.3500    0.0000 C   0  0  2  0  0  0
   14.8600   -1.7620    0.0000 C   0  0
   14.1450   -3.0000    0.0000 O   0  0
   15.5740   -3.8250    0.0000 O   0  0
   15.5740   -0.5250    0.0000 O   0  0
   17.0030   -1.3500    0.0000 O   0  0
   17.0030   -3.0000    0.0000 O   0  0
   14.1450   -1.3500    0.0000 O   0  0
   13.4310   -5.0620    0.0000 C   0  0
   13.4310   -5.8870    0.0000 C   0  0  1  0  0  0
   12.7160   -6.3000    0.0000 C   0  0
   14.1450   -4.6500    0.0000 O   0  0
   12.0020   -5.8870    0.0000 O   0  0
   14.1450   -3.8250    0.0000 P   0  0
   13.3200   -3.8250    0.0000 O   0  0
   14.9700   -3.8250    0.0000 O   0  0
   14.1450   -6.3000    0.0000 O   0  0
   16.2890   -0.1120    0.0000 P   0  0
   16.7010   -0.8260    0.0000 O   0  0
   15.8760    0.6020    0.0000 O   0  0
   17.0030    0.3000    0.0000 O   0  0
   17.7180   -1.7620    0.0000 P   0  0
   17.3050   -2.4760    0.0000 O   0  0
   18.1300   -1.0480    0.0000 O   0  0
   18.4320   -2.1750    0.0000 O   0  0
    9.8590   -7.1250    0.0000 C   0  0
    9.1440   -7.5370    0.0000 C   0  0
    9.1440   -8.3620    0.0000 C   0  0
    8.4300   -8.7750    0.0000 C   0  0
    8.4300   -9.6000    0.0000 C   0  0
    7.7150  -10.0120    0.0000 C   0  0
    7.0010   -9.6000    0.0000 C   0  0
    7.0010   -8.7750    0.0000 C   0  0
    6.2860   -8.3620    0.0000 C   0  0
    6.2860   -7.5370    0.0000 C   0  0
    7.0010   -7.1250    0.0000 C   0  0
    7.0010   -6.3000    0.0000 C   0  0
    7.7150   -5.8870    0.0000 C   0  0
    8.4300   -6.3000    0.0000 C   0  0
    9.1440   -5.8870    0.0000 C   0  0
    9.8590   -6.3000    0.0000 C   0  0
   10.5730   -5.8870    0.0000 C   0  0
   11.2880   -6.3000    0.0000 C   0  0
   11.2880   -7.1250    0.0000 O   0  0
   27.0060   -6.3000    0.0000 C   0  0
   26.2910   -5.8870    0.0000 C   0  0
   25.5770   -6.3000    0.0000 C   0  0
   24.8620   -5.8870    0.0000 C   0  0
   24.1480   -6.3000    0.0000 C   0  0
   23.4340   -5.8870    0.0000 C   0  0
   22.7190   -6.3000    0.0000 C   0  0
   22.0050   -5.8870    0.0000 C   0  0
   21.2900   -6.3000    0.0000 C   0  0
   20.5760   -5.8870    0.0000 C   0  0
   19.8610   -6.3000    0.0000 C   0  0
   19.1470   -5.8870    0.0000 C   0  0
   18.4320   -6.3000    0.0000 C   0  0
   17.7180   -5.8870    0.0000 C   0  0
   17.0030   -6.3000    0.0000 C   0  0
   16.2890   -5.8870    0.0000 C   0  0
   15.5740   -6.3000    0.0000 C   0  0
   14.8600   -5.8870    0.0000 C   0  0
   14.8600   -5.0620    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:3(6Z,9Z,12Z)/18:0)

> <Source_Id>
HMDB10108

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:3(6Z,9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16763

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   22.6350   -9.8000    0.0000 C   0  0  1  0  0  0
   21.9200   -9.3870    0.0000 C   0  0
   21.2060   -9.8000    0.0000 C   0  0
   21.2060  -10.6250    0.0000 C   0  0
   21.9200  -11.0370    0.0000 C   0  0  2  0  0  0
   22.6350  -10.6250    0.0000 C   0  0
   23.3500   -9.3870    0.0000 O   0  0
   21.9200   -8.5620    0.0000 O   0  0
   21.9200  -11.8620    0.0000 O   0  0
   20.4920  -11.0370    0.0000 O   0  0
   20.4920   -9.3870    0.0000 O   0  0
   23.3500  -11.0370    0.0000 O   0  0
   24.0640   -7.3250    0.0000 C   0  0
   24.0640   -6.5000    0.0000 C   0  0  1  0  0  0
   23.3500   -6.0870    0.0000 C   0  0
   23.3500   -7.7370    0.0000 O   0  0
   22.6350   -6.5000    0.0000 O   0  0
   23.3500   -8.5620    0.0000 P   0  0
   24.1740   -8.5620    0.0000 O   0  0
   22.5240   -8.5620    0.0000 O   0  0
   24.7780   -6.0870    0.0000 O   0  0
   21.2060  -12.2750    0.0000 P   0  0
   20.7940  -11.5600    0.0000 O   0  0
   21.6180  -12.9890    0.0000 O   0  0
   20.4920  -12.6870    0.0000 O   0  0
   19.7770  -10.6250    0.0000 P   0  0
   20.1900   -9.9100    0.0000 O   0  0
   19.3650  -11.3390    0.0000 O   0  0
   19.0630  -10.2120    0.0000 O   0  0
   14.7760   -5.2620    0.0000 C   0  0
   15.4900   -4.8500    0.0000 C   0  0
   15.4900   -4.0250    0.0000 C   0  0
   16.2050   -3.6120    0.0000 C   0  0
   16.2050   -2.7870    0.0000 C   0  0
   16.9190   -2.3750    0.0000 C   0  0
   17.6340   -2.7870    0.0000 C   0  0
   17.6340   -3.6120    0.0000 C   0  0
   18.3480   -4.0250    0.0000 C   0  0
   18.3480   -4.8500    0.0000 C   0  0
   17.6340   -5.2620    0.0000 C   0  0
   17.6340   -6.0870    0.0000 C   0  0
   18.3480   -6.5000    0.0000 C   0  0
   19.0630   -6.0870    0.0000 C   0  0
   19.7770   -6.5000    0.0000 C   0  0
   20.4920   -6.0870    0.0000 C   0  0
   21.2060   -6.5000    0.0000 C   0  0
   21.9200   -6.0870    0.0000 C   0  0
   21.9200   -5.2620    0.0000 O   0  0
   31.2090   -2.3750    0.0000 C   0  0
   31.9230   -2.7870    0.0000 C   0  0
   31.9230   -3.6120    0.0000 C   0  0
   32.6380   -4.0250    0.0000 C   0  0
   32.6380   -4.8500    0.0000 C   0  0
   33.3520   -5.2620    0.0000 C   0  0
   33.3520   -6.0870    0.0000 C   0  0
   32.6380   -6.5000    0.0000 C   0  0
   31.9230   -6.0870    0.0000 C   0  0
   31.2090   -6.5000    0.0000 C   0  0
   30.4940   -6.0870    0.0000 C   0  0
   29.7800   -6.5000    0.0000 C   0  0
   29.0650   -6.0870    0.0000 C   0  0
   28.3510   -6.5000    0.0000 C   0  0
   27.6360   -6.0870    0.0000 C   0  0
   26.9220   -6.5000    0.0000 C   0  0
   26.2070   -6.0870    0.0000 C   0  0
   25.4930   -6.5000    0.0000 C   0  0
   25.4930   -7.3250    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10109

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16764

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   22.4040   -9.6540    0.0000 C   0  0  1  0  0  0
   21.6890   -9.2420    0.0000 C   0  0
   20.9750   -9.6540    0.0000 C   0  0
   20.9750  -10.4790    0.0000 C   0  0
   21.6890  -10.8920    0.0000 C   0  0  2  0  0  0
   22.4040  -10.4790    0.0000 C   0  0
   23.1180   -9.2420    0.0000 O   0  0
   21.6890   -8.4170    0.0000 O   0  0
   21.6890  -11.7170    0.0000 O   0  0
   20.2600  -10.8920    0.0000 O   0  0
   20.2600   -9.2420    0.0000 O   0  0
   23.1180  -10.8920    0.0000 O   0  0
   23.8330   -7.1790    0.0000 C   0  0
   23.8330   -6.3540    0.0000 C   0  0  1  0  0  0
   23.1180   -5.9420    0.0000 C   0  0
   23.1180   -7.5920    0.0000 O   0  0
   22.4040   -6.3540    0.0000 O   0  0
   23.1180   -8.4170    0.0000 P   0  0
   23.9430   -8.4170    0.0000 O   0  0
   22.2930   -8.4170    0.0000 O   0  0
   24.5470   -5.9420    0.0000 O   0  0
   20.9750  -12.1290    0.0000 P   0  0
   20.5620  -11.4150    0.0000 O   0  0
   21.3870  -12.8440    0.0000 O   0  0
   20.2600  -12.5420    0.0000 O   0  0
   19.5460  -10.4790    0.0000 P   0  0
   19.9580   -9.7650    0.0000 O   0  0
   19.1340  -11.1940    0.0000 O   0  0
   18.8320  -10.0670    0.0000 O   0  0
   14.5450   -5.1170    0.0000 C   0  0
   15.2590   -4.7040    0.0000 C   0  0
   15.2590   -3.8790    0.0000 C   0  0
   15.9740   -3.4670    0.0000 C   0  0
   15.9740   -2.6420    0.0000 C   0  0
   16.6880   -2.2290    0.0000 C   0  0
   17.4020   -2.6420    0.0000 C   0  0
   17.4020   -3.4670    0.0000 C   0  0
   18.1170   -3.8790    0.0000 C   0  0
   18.1170   -4.7040    0.0000 C   0  0
   17.4020   -5.1170    0.0000 C   0  0
   17.4020   -5.9420    0.0000 C   0  0
   18.1170   -6.3540    0.0000 C   0  0
   18.8320   -5.9420    0.0000 C   0  0
   19.5460   -6.3540    0.0000 C   0  0
   20.2600   -5.9420    0.0000 C   0  0
   20.9750   -6.3540    0.0000 C   0  0
   21.6890   -5.9420    0.0000 C   0  0
   21.6890   -5.1170    0.0000 O   0  0
   28.8340   -0.9920    0.0000 C   0  0
   29.5480   -1.4040    0.0000 C   0  0
   29.5480   -2.2290    0.0000 C   0  0
   30.2630   -2.6420    0.0000 C   0  0
   30.2630   -3.4670    0.0000 C   0  0
   30.9780   -3.8790    0.0000 C   0  0
   30.9780   -4.7040    0.0000 C   0  0
   31.6920   -5.1170    0.0000 C   0  0
   31.6920   -5.9420    0.0000 C   0  0
   30.9780   -6.3540    0.0000 C   0  0
   30.2630   -5.9420    0.0000 C   0  0
   29.5480   -6.3540    0.0000 C   0  0
   28.8340   -5.9420    0.0000 C   0  0
   28.1200   -6.3540    0.0000 C   0  0
   27.4050   -5.9420    0.0000 C   0  0
   26.6910   -6.3540    0.0000 C   0  0
   25.9760   -5.9420    0.0000 C   0  0
   25.2620   -6.3540    0.0000 C   0  0
   25.2620   -7.1790    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10110

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16765

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.9330   -2.6960    0.0000 C   0  0  1  0  0  0
   15.6480   -3.1090    0.0000 C   0  0
   16.3620   -2.6960    0.0000 C   0  0
   16.3620   -1.8710    0.0000 C   0  0
   15.6480   -1.4590    0.0000 C   0  0  2  0  0  0
   14.9330   -1.8710    0.0000 C   0  0
   14.2190   -3.1090    0.0000 O   0  0
   15.6480   -3.9340    0.0000 O   0  0
   15.6480   -0.6340    0.0000 O   0  0
   17.0770   -1.4590    0.0000 O   0  0
   17.0770   -3.1090    0.0000 O   0  0
   14.2190   -1.4590    0.0000 O   0  0
   13.5040   -5.1710    0.0000 C   0  0
   13.5040   -5.9960    0.0000 C   0  0  1  0  0  0
   12.7900   -6.4090    0.0000 C   0  0
   14.2190   -4.7590    0.0000 O   0  0
   12.0760   -5.9960    0.0000 O   0  0
   14.2190   -3.9340    0.0000 P   0  0
   13.3940   -3.9340    0.0000 O   0  0
   15.0440   -3.9340    0.0000 O   0  0
   14.2190   -6.4090    0.0000 O   0  0
   16.3620   -0.2210    0.0000 P   0  0
   16.7750   -0.9360    0.0000 O   0  0
   15.9500    0.4930    0.0000 O   0  0
   17.0770    0.1910    0.0000 O   0  0
   17.7910   -1.8710    0.0000 P   0  0
   17.3790   -2.5860    0.0000 O   0  0
   18.2040   -1.1570    0.0000 O   0  0
   18.5060   -2.2840    0.0000 O   0  0
    9.9320   -7.2340    0.0000 C   0  0
    9.2180   -7.6460    0.0000 C   0  0
    9.2180   -8.4710    0.0000 C   0  0
    8.5030   -8.8840    0.0000 C   0  0
    7.7890   -8.4710    0.0000 C   0  0
    7.0740   -8.8840    0.0000 C   0  0
    6.3600   -8.4710    0.0000 C   0  0
    6.3600   -7.6460    0.0000 C   0  0
    5.6450   -7.2340    0.0000 C   0  0
    5.6450   -6.4090    0.0000 C   0  0
    6.3600   -5.9960    0.0000 C   0  0
    7.0740   -6.4090    0.0000 C   0  0
    7.7890   -5.9960    0.0000 C   0  0
    8.5030   -6.4090    0.0000 C   0  0
    9.2180   -5.9960    0.0000 C   0  0
    9.9320   -6.4090    0.0000 C   0  0
   10.6470   -5.9960    0.0000 C   0  0
   11.3610   -6.4090    0.0000 C   0  0
   11.3610   -7.2340    0.0000 O   0  0
   27.0790   -6.4090    0.0000 C   0  0
   26.3650   -5.9960    0.0000 C   0  0
   25.6500   -6.4090    0.0000 C   0  0
   24.9360   -5.9960    0.0000 C   0  0
   24.2220   -6.4090    0.0000 C   0  0
   23.5070   -5.9960    0.0000 C   0  0
   22.7930   -6.4090    0.0000 C   0  0
   22.0780   -5.9960    0.0000 C   0  0
   21.3640   -6.4090    0.0000 C   0  0
   20.6490   -5.9960    0.0000 C   0  0
   19.9350   -6.4090    0.0000 C   0  0
   19.2200   -5.9960    0.0000 C   0  0
   18.5060   -6.4090    0.0000 C   0  0
   17.7910   -5.9960    0.0000 C   0  0
   17.0770   -6.4090    0.0000 C   0  0
   16.3620   -5.9960    0.0000 C   0  0
   15.6480   -6.4090    0.0000 C   0  0
   14.9330   -5.9960    0.0000 C   0  0
   14.9330   -5.1710    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:3(9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB10111

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:3(9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16766

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.3560  -10.4910    0.0000 C   0  0  1  0  0  0
   24.6420  -10.0790    0.0000 C   0  0
   23.9270  -10.4910    0.0000 C   0  0
   23.9270  -11.3160    0.0000 C   0  0
   24.6420  -11.7290    0.0000 C   0  0  2  0  0  0
   25.3560  -11.3160    0.0000 C   0  0
   26.0710  -10.0790    0.0000 O   0  0
   24.6420   -9.2540    0.0000 O   0  0
   24.6420  -12.5540    0.0000 O   0  0
   23.2130  -11.7290    0.0000 O   0  0
   23.2130  -10.0790    0.0000 O   0  0
   26.0710  -11.7290    0.0000 O   0  0
   26.7850   -8.0160    0.0000 C   0  0
   26.7850   -7.1910    0.0000 C   0  0  1  0  0  0
   26.0710   -6.7790    0.0000 C   0  0
   26.0710   -8.4290    0.0000 O   0  0
   25.3560   -7.1910    0.0000 O   0  0
   26.0710   -9.2540    0.0000 P   0  0
   26.8960   -9.2540    0.0000 O   0  0
   25.2460   -9.2540    0.0000 O   0  0
   27.5000   -6.7790    0.0000 O   0  0
   23.9270  -12.9660    0.0000 P   0  0
   23.5150  -12.2520    0.0000 O   0  0
   24.3400  -13.6810    0.0000 O   0  0
   23.2130  -13.3790    0.0000 O   0  0
   22.4980  -11.3160    0.0000 P   0  0
   22.9110  -10.6020    0.0000 O   0  0
   22.0860  -12.0310    0.0000 O   0  0
   21.7840  -10.9040    0.0000 O   0  0
   20.3550  -10.9040    0.0000 C   0  0
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   18.9260   -6.7790    0.0000 C   0  0
   19.6400   -7.1910    0.0000 C   0  0
   20.3550   -6.7790    0.0000 C   0  0
   21.0700   -7.1910    0.0000 C   0  0
   21.7840   -6.7790    0.0000 C   0  0
   22.4980   -7.1910    0.0000 C   0  0
   23.2130   -6.7790    0.0000 C   0  0
   23.9270   -7.1910    0.0000 C   0  0
   24.6420   -6.7790    0.0000 C   0  0
   24.6420   -5.9540    0.0000 O   0  0
   33.9300   -3.0660    0.0000 C   0  0
   34.6440   -3.4790    0.0000 C   0  0
   34.6440   -4.3040    0.0000 C   0  0
   35.3590   -4.7160    0.0000 C   0  0
   35.3590   -5.5410    0.0000 C   0  0
   36.0730   -5.9540    0.0000 C   0  0
   36.0730   -6.7790    0.0000 C   0  0
   35.3590   -7.1910    0.0000 C   0  0
   34.6440   -6.7790    0.0000 C   0  0
   33.9300   -7.1910    0.0000 C   0  0
   33.2160   -6.7790    0.0000 C   0  0
   32.5010   -7.1910    0.0000 C   0  0
   31.7860   -6.7790    0.0000 C   0  0
   31.0720   -7.1910    0.0000 C   0  0
   30.3580   -6.7790    0.0000 C   0  0
   29.6430   -7.1910    0.0000 C   0  0
   28.9290   -6.7790    0.0000 C   0  0
   28.2140   -7.1910    0.0000 C   0  0
   28.2140   -8.0160    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB10112

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16767

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   25.1250  -10.3460    0.0000 C   0  0  1  0  0  0
   24.4110   -9.9330    0.0000 C   0  0
   23.6960  -10.3460    0.0000 C   0  0
   23.6960  -11.1710    0.0000 C   0  0
   24.4110  -11.5830    0.0000 C   0  0  2  0  0  0
   25.1250  -11.1710    0.0000 C   0  0
   25.8400   -9.9330    0.0000 O   0  0
   24.4110   -9.1080    0.0000 O   0  0
   24.4110  -12.4080    0.0000 O   0  0
   22.9820  -11.5830    0.0000 O   0  0
   22.9820   -9.9330    0.0000 O   0  0
   25.8400  -11.5830    0.0000 O   0  0
   26.5540   -7.8710    0.0000 C   0  0
   26.5540   -7.0460    0.0000 C   0  0  1  0  0  0
   25.8400   -6.6330    0.0000 C   0  0
   25.8400   -8.2830    0.0000 O   0  0
   25.1250   -7.0460    0.0000 O   0  0
   25.8400   -9.1080    0.0000 P   0  0
   26.6650   -9.1080    0.0000 O   0  0
   25.0150   -9.1080    0.0000 O   0  0
   27.2680   -6.6330    0.0000 O   0  0
   23.6960  -12.8210    0.0000 P   0  0
   23.2840  -12.1060    0.0000 O   0  0
   24.1090  -13.5350    0.0000 O   0  0
   22.9820  -13.2330    0.0000 O   0  0
   22.2670  -11.1710    0.0000 P   0  0
   22.6800  -10.4560    0.0000 O   0  0
   21.8550  -11.8850    0.0000 O   0  0
   21.5530  -10.7580    0.0000 O   0  0
   20.1240  -10.7580    0.0000 C   0  0
   19.4090  -10.3460    0.0000 C   0  0
   18.6950  -10.7580    0.0000 C   0  0
   17.9800  -10.3460    0.0000 C   0  0
   17.9800   -9.5210    0.0000 C   0  0
   17.2660   -9.1080    0.0000 C   0  0
   17.2660   -8.2830    0.0000 C   0  0
   17.9800   -7.8710    0.0000 C   0  0
   17.9800   -7.0460    0.0000 C   0  0
   18.6950   -6.6330    0.0000 C   0  0
   19.4090   -7.0460    0.0000 C   0  0
   20.1240   -6.6330    0.0000 C   0  0
   20.8380   -7.0460    0.0000 C   0  0
   21.5530   -6.6330    0.0000 C   0  0
   22.2670   -7.0460    0.0000 C   0  0
   22.9820   -6.6330    0.0000 C   0  0
   23.6960   -7.0460    0.0000 C   0  0
   24.4110   -6.6330    0.0000 C   0  0
   24.4110   -5.8080    0.0000 O   0  0
   31.5550   -1.6830    0.0000 C   0  0
   32.2700   -2.0960    0.0000 C   0  0
   32.2700   -2.9210    0.0000 C   0  0
   32.9840   -3.3330    0.0000 C   0  0
   32.9840   -4.1580    0.0000 C   0  0
   33.6990   -4.5710    0.0000 C   0  0
   33.6990   -5.3960    0.0000 C   0  0
   34.4130   -5.8080    0.0000 C   0  0
   34.4130   -6.6330    0.0000 C   0  0
   33.6990   -7.0460    0.0000 C   0  0
   32.9840   -6.6330    0.0000 C   0  0
   32.2700   -7.0460    0.0000 C   0  0
   31.5550   -6.6330    0.0000 C   0  0
   30.8410   -7.0460    0.0000 C   0  0
   30.1260   -6.6330    0.0000 C   0  0
   29.4120   -7.0460    0.0000 C   0  0
   28.6980   -6.6330    0.0000 C   0  0
   27.9830   -7.0460    0.0000 C   0  0
   27.9830   -7.8710    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 47  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Source_Id>
HMDB10113

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16768

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   41.1730  -10.0970    0.0000 C   0  0  1  0  0  0
   40.4580   -9.6840    0.0000 C   0  0
   39.7440  -10.0970    0.0000 C   0  0
   39.7440  -10.9220    0.0000 C   0  0
   40.4580  -11.3340    0.0000 C   0  0  2  0  0  0
   41.1730  -10.9220    0.0000 C   0  0
   41.8870   -9.6840    0.0000 O   0  0
   40.4580   -8.8590    0.0000 O   0  0
   40.4580  -12.1590    0.0000 O   0  0
   39.0290  -11.3340    0.0000 O   0  0
   39.0290   -9.6840    0.0000 O   0  0
   41.8870  -11.3340    0.0000 O   0  0
   42.6020   -7.6220    0.0000 C   0  0
   42.6020   -6.7970    0.0000 C   0  0  1  0  0  0
   41.8870   -6.3840    0.0000 C   0  0
   41.8870   -8.0340    0.0000 O   0  0
   41.1730   -6.7970    0.0000 O   0  0
   41.8870   -8.8590    0.0000 P   0  0
   42.7120   -8.8590    0.0000 O   0  0
   41.0620   -8.8590    0.0000 O   0  0
   43.3160   -6.3840    0.0000 O   0  0
   39.7440  -12.5720    0.0000 P   0  0
   39.3310  -11.8580    0.0000 O   0  0
   40.1560  -13.2860    0.0000 O   0  0
   39.0290  -12.9840    0.0000 O   0  0
   38.3150  -10.9220    0.0000 P   0  0
   38.7270  -10.2080    0.0000 O   0  0
   37.9020  -11.6360    0.0000 O   0  0
   37.6000  -10.5090    0.0000 O   0  0
   26.8830   -6.7970    0.0000 C   0  0
   27.5980   -6.3840    0.0000 C   0  0
   28.3120   -6.7970    0.0000 C   0  0
   29.0270   -6.3840    0.0000 C   0  0
   29.7410   -6.7970    0.0000 C   0  0
   30.4560   -6.3840    0.0000 C   0  0
   31.1700   -6.7970    0.0000 C   0  0
   31.8850   -6.3840    0.0000 C   0  0
   32.5990   -6.7970    0.0000 C   0  0
   33.3140   -6.3840    0.0000 C   0  0
   34.0280   -6.7970    0.0000 C   0  0
   34.7420   -6.3840    0.0000 C   0  0
   35.4570   -6.7970    0.0000 C   0  0
   36.1710   -6.3840    0.0000 C   0  0
   36.8860   -6.7970    0.0000 C   0  0
   37.6000   -6.3840    0.0000 C   0  0
   38.3150   -6.7970    0.0000 C   0  0
   39.0290   -6.3840    0.0000 C   0  0
   39.7440   -6.7970    0.0000 C   0  0
   40.4580   -6.3840    0.0000 C   0  0
   40.4580   -5.5590    0.0000 O   0  0
   47.6030   -3.9090    0.0000 C   0  0
   48.3170   -4.3220    0.0000 C   0  0
   49.0320   -3.9090    0.0000 C   0  0
   49.7460   -4.3220    0.0000 C   0  0
   50.4610   -3.9090    0.0000 C   0  0
   51.1750   -4.3220    0.0000 C   0  0
   51.1750   -5.1470    0.0000 C   0  0
   50.4610   -5.5590    0.0000 C   0  0
   50.4610   -6.3840    0.0000 C   0  0
   49.7460   -6.7970    0.0000 C   0  0
   49.0320   -6.3840    0.0000 C   0  0
   48.3170   -6.7970    0.0000 C   0  0
   47.6030   -6.3840    0.0000 C   0  0
   46.8880   -6.7970    0.0000 C   0  0
   46.1740   -6.3840    0.0000 C   0  0
   45.4600   -6.7970    0.0000 C   0  0
   44.7450   -6.3840    0.0000 C   0  0
   44.0310   -6.7970    0.0000 C   0  0
   44.0310   -7.6220    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:0/18:2(9Z,12Z))

> <Source_Id>
HMDB10114

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16769

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.6170   -2.7600    0.0000 C   0  0  1  0  0  0
   16.3310   -3.1730    0.0000 C   0  0
   17.0460   -2.7600    0.0000 C   0  0
   17.0460   -1.9350    0.0000 C   0  0
   16.3310   -1.5230    0.0000 C   0  0  2  0  0  0
   15.6170   -1.9350    0.0000 C   0  0
   14.9020   -3.1730    0.0000 O   0  0
   16.3310   -3.9980    0.0000 O   0  0
   16.3310   -0.6980    0.0000 O   0  0
   17.7600   -1.5230    0.0000 O   0  0
   17.7600   -3.1730    0.0000 O   0  0
   14.9020   -1.5230    0.0000 O   0  0
   14.1880   -5.2350    0.0000 C   0  0
   14.1880   -6.0600    0.0000 C   0  0  1  0  0  0
   13.4740   -6.4730    0.0000 C   0  0
   14.9020   -4.8230    0.0000 O   0  0
   12.7590   -6.0600    0.0000 O   0  0
   14.9020   -3.9980    0.0000 P   0  0
   14.0770   -3.9980    0.0000 O   0  0
   15.7270   -3.9980    0.0000 O   0  0
   14.9020   -6.4730    0.0000 O   0  0
   17.0460   -0.2850    0.0000 P   0  0
   17.4580   -1.0000    0.0000 O   0  0
   16.6330    0.4290    0.0000 O   0  0
   17.7600    0.1270    0.0000 O   0  0
   18.4750   -1.9350    0.0000 P   0  0
   18.0620   -2.6500    0.0000 O   0  0
   18.8870   -1.2210    0.0000 O   0  0
   19.1890   -2.3480    0.0000 O   0  0
   10.6160   -7.2980    0.0000 C   0  0
    9.9010   -7.7100    0.0000 C   0  0
    9.1870   -7.2980    0.0000 C   0  0
    8.4720   -7.7100    0.0000 C   0  0
    7.7580   -7.2980    0.0000 C   0  0
    7.0430   -7.7100    0.0000 C   0  0
    6.3290   -7.2980    0.0000 C   0  0
    5.6140   -7.7100    0.0000 C   0  0
    4.9000   -7.2980    0.0000 C   0  0
    4.9000   -6.4730    0.0000 C   0  0
    5.6140   -6.0600    0.0000 C   0  0
    6.3290   -6.4730    0.0000 C   0  0
    7.0430   -6.0600    0.0000 C   0  0
    7.7580   -6.4730    0.0000 C   0  0
    8.4720   -6.0600    0.0000 C   0  0
    9.1870   -6.4730    0.0000 C   0  0
    9.9010   -6.0600    0.0000 C   0  0
   10.6160   -6.4730    0.0000 C   0  0
   11.3300   -6.0600    0.0000 C   0  0
   12.0440   -6.4730    0.0000 C   0  0
   12.0440   -7.2980    0.0000 O   0  0
   26.3340   -6.4730    0.0000 C   0  0
   25.6200   -6.0600    0.0000 C   0  0
   24.9050   -6.4730    0.0000 C   0  0
   24.1900   -6.0600    0.0000 C   0  0
   23.4760   -6.4730    0.0000 C   0  0
   22.7620   -6.0600    0.0000 C   0  0
   22.0470   -6.4730    0.0000 C   0  0
   21.3330   -6.0600    0.0000 C   0  0
   20.6180   -6.4730    0.0000 C   0  0
   19.9040   -6.0600    0.0000 C   0  0
   19.1890   -6.4730    0.0000 C   0  0
   18.4750   -6.0600    0.0000 C   0  0
   17.7600   -6.4730    0.0000 C   0  0
   17.0460   -6.0600    0.0000 C   0  0
   16.3310   -6.4730    0.0000 C   0  0
   15.6170   -6.0600    0.0000 C   0  0
   15.6170   -5.2350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(20:1(11Z)/16:0)

> <Source_Id>
HMDB10115

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16770

> <Molecular_Formula>
C45H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.5570  -10.4800    0.0000 C   0  0  1  0  0  0
   26.8420  -10.0680    0.0000 C   0  0
   26.1280  -10.4800    0.0000 C   0  0
   26.1280  -11.3050    0.0000 C   0  0
   26.8420  -11.7180    0.0000 C   0  0  2  0  0  0
   27.5570  -11.3050    0.0000 C   0  0
   28.2710  -10.0680    0.0000 O   0  0
   26.8420   -9.2420    0.0000 O   0  0
   26.8420  -12.5420    0.0000 O   0  0
   25.4140  -11.7180    0.0000 O   0  0
   25.4140  -10.0680    0.0000 O   0  0
   28.2710  -11.7180    0.0000 O   0  0
   28.9860   -8.0050    0.0000 C   0  0
   28.9860   -7.1800    0.0000 C   0  0  1  0  0  0
   28.2710   -6.7680    0.0000 C   0  0
   28.2710   -8.4180    0.0000 O   0  0
   27.5570   -7.1800    0.0000 O   0  0
   28.2710   -9.2420    0.0000 P   0  0
   29.0960   -9.2420    0.0000 O   0  0
   27.4460   -9.2420    0.0000 O   0  0
   29.7000   -6.7680    0.0000 O   0  0
   26.1280  -12.9550    0.0000 P   0  0
   25.7160  -12.2400    0.0000 O   0  0
   26.5400  -13.6690    0.0000 O   0  0
   25.4140  -13.3680    0.0000 O   0  0
   24.6990  -11.3050    0.0000 P   0  0
   25.1120  -10.5900    0.0000 O   0  0
   24.2860  -12.0190    0.0000 O   0  0
   23.9850  -10.8920    0.0000 O   0  0
   21.8410  -12.1300    0.0000 C   0  0
   21.1270  -11.7180    0.0000 C   0  0
   21.1270  -10.8920    0.0000 C   0  0
   20.4120  -10.4800    0.0000 C   0  0
   20.4120   -9.6550    0.0000 C   0  0
   19.6980   -9.2420    0.0000 C   0  0
   19.6980   -8.4180    0.0000 C   0  0
   18.9830   -8.0050    0.0000 C   0  0
   18.9830   -7.1800    0.0000 C   0  0
   19.6980   -6.7680    0.0000 C   0  0
   20.4120   -7.1800    0.0000 C   0  0
   21.1270   -6.7680    0.0000 C   0  0
   21.8410   -7.1800    0.0000 C   0  0
   22.5560   -6.7680    0.0000 C   0  0
   23.2700   -7.1800    0.0000 C   0  0
   23.9850   -6.7680    0.0000 C   0  0
   24.6990   -7.1800    0.0000 C   0  0
   25.4140   -6.7680    0.0000 C   0  0
   26.1280   -7.1800    0.0000 C   0  0
   26.8420   -6.7680    0.0000 C   0  0
   26.8420   -5.9420    0.0000 O   0  0
   36.1310   -3.0550    0.0000 C   0  0
   36.8450   -3.4680    0.0000 C   0  0
   36.8450   -4.2920    0.0000 C   0  0
   37.5600   -4.7050    0.0000 C   0  0
   37.5600   -5.5300    0.0000 C   0  0
   38.2740   -5.9420    0.0000 C   0  0
   38.2740   -6.7680    0.0000 C   0  0
   37.5600   -7.1800    0.0000 C   0  0
   36.8450   -6.7680    0.0000 C   0  0
   36.1310   -7.1800    0.0000 C   0  0
   35.4160   -6.7680    0.0000 C   0  0
   34.7020   -7.1800    0.0000 C   0  0
   33.9870   -6.7680    0.0000 C   0  0
   33.2730   -7.1800    0.0000 C   0  0
   32.5580   -6.7680    0.0000 C   0  0
   31.8440   -7.1800    0.0000 C   0  0
   31.1290   -6.7680    0.0000 C   0  0
   30.4150   -7.1800    0.0000 C   0  0
   30.4150   -8.0050    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10116

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16771

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.3320  -10.3380    0.0000 C   0  0  1  0  0  0
   26.6180   -9.9260    0.0000 C   0  0
   25.9030  -10.3380    0.0000 C   0  0
   25.9030  -11.1640    0.0000 C   0  0
   26.6180  -11.5760    0.0000 C   0  0  2  0  0  0
   27.3320  -11.1640    0.0000 C   0  0
   28.0470   -9.9260    0.0000 O   0  0
   26.6180   -9.1010    0.0000 O   0  0
   26.6180  -12.4010    0.0000 O   0  0
   25.1890  -11.5760    0.0000 O   0  0
   25.1890   -9.9260    0.0000 O   0  0
   28.0470  -11.5760    0.0000 O   0  0
   28.7610   -7.8640    0.0000 C   0  0
   28.7610   -7.0380    0.0000 C   0  0  1  0  0  0
   28.0470   -6.6260    0.0000 C   0  0
   28.0470   -8.2760    0.0000 O   0  0
   27.3320   -7.0380    0.0000 O   0  0
   28.0470   -9.1010    0.0000 P   0  0
   28.8720   -9.1010    0.0000 O   0  0
   27.2220   -9.1010    0.0000 O   0  0
   29.4760   -6.6260    0.0000 O   0  0
   25.9030  -12.8140    0.0000 P   0  0
   25.4910  -12.0990    0.0000 O   0  0
   26.3160  -13.5280    0.0000 O   0  0
   25.1890  -13.2260    0.0000 O   0  0
   24.4740  -11.1640    0.0000 P   0  0
   24.8870  -10.4490    0.0000 O   0  0
   24.0620  -11.8780    0.0000 O   0  0
   23.7600  -10.7510    0.0000 O   0  0
   21.6170  -11.9880    0.0000 C   0  0
   20.9020  -11.5760    0.0000 C   0  0
   20.9020  -10.7510    0.0000 C   0  0
   20.1880  -10.3380    0.0000 C   0  0
   20.1880   -9.5140    0.0000 C   0  0
   19.4730   -9.1010    0.0000 C   0  0
   19.4730   -8.2760    0.0000 C   0  0
   18.7590   -7.8640    0.0000 C   0  0
   18.7590   -7.0380    0.0000 C   0  0
   19.4730   -6.6260    0.0000 C   0  0
   20.1880   -7.0380    0.0000 C   0  0
   20.9020   -6.6260    0.0000 C   0  0
   21.6170   -7.0380    0.0000 C   0  0
   22.3310   -6.6260    0.0000 C   0  0
   23.0460   -7.0380    0.0000 C   0  0
   23.7600   -6.6260    0.0000 C   0  0
   24.4740   -7.0380    0.0000 C   0  0
   25.1890   -6.6260    0.0000 C   0  0
   25.9030   -7.0380    0.0000 C   0  0
   26.6180   -6.6260    0.0000 C   0  0
   26.6180   -5.8010    0.0000 O   0  0
   33.7630   -1.6760    0.0000 C   0  0
   34.4770   -2.0880    0.0000 C   0  0
   34.4770   -2.9140    0.0000 C   0  0
   35.1920   -3.3260    0.0000 C   0  0
   35.1920   -4.1510    0.0000 C   0  0
   35.9060   -4.5640    0.0000 C   0  0
   35.9060   -5.3880    0.0000 C   0  0
   36.6200   -5.8010    0.0000 C   0  0
   36.6200   -6.6260    0.0000 C   0  0
   35.9060   -7.0380    0.0000 C   0  0
   35.1920   -6.6260    0.0000 C   0  0
   34.4770   -7.0380    0.0000 C   0  0
   33.7630   -6.6260    0.0000 C   0  0
   33.0480   -7.0380    0.0000 C   0  0
   32.3340   -6.6260    0.0000 C   0  0
   31.6190   -7.0380    0.0000 C   0  0
   30.9050   -6.6260    0.0000 C   0  0
   30.1900   -7.0380    0.0000 C   0  0
   30.1900   -7.8640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10117

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16772

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.4140  -10.4450    0.0000 C   0  0  1  0  0  0
   26.7000  -10.0320    0.0000 C   0  0
   25.9850  -10.4450    0.0000 C   0  0
   25.9850  -11.2700    0.0000 C   0  0
   26.7000  -11.6820    0.0000 C   0  0  2  0  0  0
   27.4140  -11.2700    0.0000 C   0  0
   28.1280  -10.0320    0.0000 O   0  0
   26.7000   -9.2070    0.0000 O   0  0
   26.7000  -12.5070    0.0000 O   0  0
   25.2710  -11.6820    0.0000 O   0  0
   25.2710  -10.0320    0.0000 O   0  0
   28.1280  -11.6820    0.0000 O   0  0
   28.8430   -7.9700    0.0000 C   0  0
   28.8430   -7.1450    0.0000 C   0  0  1  0  0  0
   28.1280   -6.7320    0.0000 C   0  0
   28.1280   -8.3820    0.0000 O   0  0
   27.4140   -7.1450    0.0000 O   0  0
   28.1280   -9.2070    0.0000 P   0  0
   28.9540   -9.2070    0.0000 O   0  0
   27.3040   -9.2070    0.0000 O   0  0
   29.5570   -6.7320    0.0000 O   0  0
   25.9850  -12.9200    0.0000 P   0  0
   25.5730  -12.2050    0.0000 O   0  0
   26.3980  -13.6340    0.0000 O   0  0
   25.2710  -13.3320    0.0000 O   0  0
   24.5560  -11.2700    0.0000 P   0  0
   24.9690  -10.5550    0.0000 O   0  0
   24.1440  -11.9840    0.0000 O   0  0
   23.8420  -10.8570    0.0000 O   0  0
   21.6980  -12.0950    0.0000 C   0  0
   20.9840  -11.6820    0.0000 C   0  0
   20.9840  -10.8570    0.0000 C   0  0
   20.2690  -10.4450    0.0000 C   0  0
   20.2690   -9.6200    0.0000 C   0  0
   19.5550   -9.2070    0.0000 C   0  0
   19.5550   -8.3820    0.0000 C   0  0
   18.8400   -7.9700    0.0000 C   0  0
   18.8400   -7.1450    0.0000 C   0  0
   19.5550   -6.7320    0.0000 C   0  0
   20.2690   -7.1450    0.0000 C   0  0
   20.9840   -6.7320    0.0000 C   0  0
   21.6980   -7.1450    0.0000 C   0  0
   22.4130   -6.7320    0.0000 C   0  0
   23.1270   -7.1450    0.0000 C   0  0
   23.8420   -6.7320    0.0000 C   0  0
   24.5560   -7.1450    0.0000 C   0  0
   25.2710   -6.7320    0.0000 C   0  0
   25.9850   -7.1450    0.0000 C   0  0
   26.7000   -6.7320    0.0000 C   0  0
   26.7000   -5.9070    0.0000 O   0  0
   33.8440   -4.2570    0.0000 C   0  0
   34.5590   -4.6700    0.0000 C   0  0
   35.2730   -4.2570    0.0000 C   0  0
   35.9880   -4.6700    0.0000 C   0  0
   36.7020   -4.2570    0.0000 C   0  0
   37.4170   -4.6700    0.0000 C   0  0
   37.4170   -5.4950    0.0000 C   0  0
   36.7020   -5.9070    0.0000 C   0  0
   36.7020   -6.7320    0.0000 C   0  0
   35.9880   -7.1450    0.0000 C   0  0
   35.2730   -6.7320    0.0000 C   0  0
   34.5590   -7.1450    0.0000 C   0  0
   33.8440   -6.7320    0.0000 C   0  0
   33.1300   -7.1450    0.0000 C   0  0
   32.4150   -6.7320    0.0000 C   0  0
   31.7010   -7.1450    0.0000 C   0  0
   30.9860   -6.7320    0.0000 C   0  0
   30.2720   -7.1450    0.0000 C   0  0
   30.2720   -7.9700    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10118

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16773

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.7320   -2.5600    0.0000 C   0  0  1  0  0  0
   16.4470   -2.9730    0.0000 C   0  0
   17.1610   -2.5600    0.0000 C   0  0
   17.1610   -1.7350    0.0000 C   0  0
   16.4470   -1.3230    0.0000 C   0  0  2  0  0  0
   15.7320   -1.7350    0.0000 C   0  0
   15.0180   -2.9730    0.0000 O   0  0
   16.4470   -3.7980    0.0000 O   0  0
   16.4470   -0.4980    0.0000 O   0  0
   17.8760   -1.3230    0.0000 O   0  0
   17.8760   -2.9730    0.0000 O   0  0
   15.0180   -1.3230    0.0000 O   0  0
   14.3040   -5.0350    0.0000 C   0  0
   14.3040   -5.8600    0.0000 C   0  0  1  0  0  0
   13.5890   -6.2730    0.0000 C   0  0
   15.0180   -4.6230    0.0000 O   0  0
   12.8750   -5.8600    0.0000 O   0  0
   15.0180   -3.7980    0.0000 P   0  0
   14.1930   -3.7980    0.0000 O   0  0
   15.8430   -3.7980    0.0000 O   0  0
   15.0180   -6.2730    0.0000 O   0  0
   17.1610   -0.0850    0.0000 P   0  0
   17.5740   -0.8000    0.0000 O   0  0
   16.7490    0.6290    0.0000 O   0  0
   17.8760    0.3270    0.0000 O   0  0
   18.5900   -1.7350    0.0000 P   0  0
   18.1780   -2.4500    0.0000 O   0  0
   19.0030   -1.0210    0.0000 O   0  0
   19.3050   -2.1480    0.0000 O   0  0
    8.5880  -10.8100    0.0000 C   0  0
    8.5880   -9.9850    0.0000 C   0  0
    7.8730   -9.5730    0.0000 C   0  0
    7.8730   -8.7480    0.0000 C   0  0
    7.1590   -8.3350    0.0000 C   0  0
    6.4440   -8.7480    0.0000 C   0  0
    5.7300   -8.3350    0.0000 C   0  0
    5.7300   -7.5100    0.0000 C   0  0
    5.0150   -7.0980    0.0000 C   0  0
    5.0150   -6.2730    0.0000 C   0  0
    5.7300   -5.8600    0.0000 C   0  0
    6.4440   -6.2730    0.0000 C   0  0
    7.1590   -5.8600    0.0000 C   0  0
    7.8730   -6.2730    0.0000 C   0  0
    8.5880   -5.8600    0.0000 C   0  0
    9.3020   -6.2730    0.0000 C   0  0
   10.0170   -5.8600    0.0000 C   0  0
   10.7310   -6.2730    0.0000 C   0  0
   11.4460   -5.8600    0.0000 C   0  0
   12.1600   -6.2730    0.0000 C   0  0
   12.1600   -7.0980    0.0000 O   0  0
   26.4500   -6.2730    0.0000 C   0  0
   25.7350   -5.8600    0.0000 C   0  0
   25.0210   -6.2730    0.0000 C   0  0
   24.3060   -5.8600    0.0000 C   0  0
   23.5920   -6.2730    0.0000 C   0  0
   22.8770   -5.8600    0.0000 C   0  0
   22.1630   -6.2730    0.0000 C   0  0
   21.4480   -5.8600    0.0000 C   0  0
   20.7340   -6.2730    0.0000 C   0  0
   20.0190   -5.8600    0.0000 C   0  0
   19.3050   -6.2730    0.0000 C   0  0
   18.5900   -5.8600    0.0000 C   0  0
   17.8760   -6.2730    0.0000 C   0  0
   17.1610   -5.8600    0.0000 C   0  0
   16.4470   -6.2730    0.0000 C   0  0
   15.7320   -5.8600    0.0000 C   0  0
   15.7320   -5.0350    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(20:2(11Z,14Z)/16:0)

> <Source_Id>
HMDB10119

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:2(11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16774

> <Molecular_Formula>
C45H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.0640   -2.5540    0.0000 C   0  0  1  0  0  0
   15.7780   -2.9670    0.0000 C   0  0
   16.4930   -2.5540    0.0000 C   0  0
   16.4930   -1.7290    0.0000 C   0  0
   15.7780   -1.3170    0.0000 C   0  0  2  0  0  0
   15.0640   -1.7290    0.0000 C   0  0
   14.3490   -2.9670    0.0000 O   0  0
   15.7780   -3.7920    0.0000 O   0  0
   15.7780   -0.4920    0.0000 O   0  0
   17.2070   -1.3170    0.0000 O   0  0
   17.2070   -2.9670    0.0000 O   0  0
   14.3490   -1.3170    0.0000 O   0  0
   13.6350   -5.0290    0.0000 C   0  0
   13.6350   -5.8540    0.0000 C   0  0  1  0  0  0
   12.9200   -6.2670    0.0000 C   0  0
   14.3490   -4.6170    0.0000 O   0  0
   12.2060   -5.8540    0.0000 O   0  0
   14.3490   -3.7920    0.0000 P   0  0
   13.5240   -3.7920    0.0000 O   0  0
   15.1740   -3.7920    0.0000 O   0  0
   14.3490   -6.2670    0.0000 O   0  0
   16.4930   -0.0790    0.0000 P   0  0
   16.9050   -0.7940    0.0000 O   0  0
   16.0800    0.6350    0.0000 O   0  0
   17.2070    0.3330    0.0000 O   0  0
   17.9220   -1.7290    0.0000 P   0  0
   17.5090   -2.4440    0.0000 O   0  0
   18.3340   -1.0150    0.0000 O   0  0
   18.6360   -2.1420    0.0000 O   0  0
    7.9190  -10.8040    0.0000 C   0  0
    7.9190   -9.9790    0.0000 C   0  0
    7.2050   -9.5670    0.0000 C   0  0
    7.2050   -8.7420    0.0000 C   0  0
    6.4900   -8.3290    0.0000 C   0  0
    5.7760   -8.7420    0.0000 C   0  0
    5.0610   -8.3290    0.0000 C   0  0
    5.0610   -7.5040    0.0000 C   0  0
    4.3470   -7.0920    0.0000 C   0  0
    4.3470   -6.2670    0.0000 C   0  0
    5.0610   -5.8540    0.0000 C   0  0
    5.7760   -6.2670    0.0000 C   0  0
    6.4900   -5.8540    0.0000 C   0  0
    7.2050   -6.2670    0.0000 C   0  0
    7.9190   -5.8540    0.0000 C   0  0
    8.6340   -6.2670    0.0000 C   0  0
    9.3480   -5.8540    0.0000 C   0  0
   10.0630   -6.2670    0.0000 C   0  0
   10.7770   -5.8540    0.0000 C   0  0
   11.4920   -6.2670    0.0000 C   0  0
   11.4920   -7.0920    0.0000 O   0  0
   27.2100   -6.2670    0.0000 C   0  0
   26.4950   -5.8540    0.0000 C   0  0
   25.7810   -6.2670    0.0000 C   0  0
   25.0660   -5.8540    0.0000 C   0  0
   24.3520   -6.2670    0.0000 C   0  0
   23.6380   -5.8540    0.0000 C   0  0
   22.9230   -6.2670    0.0000 C   0  0
   22.2090   -5.8540    0.0000 C   0  0
   21.4940   -6.2670    0.0000 C   0  0
   20.7800   -5.8540    0.0000 C   0  0
   20.0650   -6.2670    0.0000 C   0  0
   19.3510   -5.8540    0.0000 C   0  0
   18.6360   -6.2670    0.0000 C   0  0
   17.9220   -5.8540    0.0000 C   0  0
   17.2070   -6.2670    0.0000 C   0  0
   16.4930   -5.8540    0.0000 C   0  0
   15.7780   -6.2670    0.0000 C   0  0
   15.0640   -5.8540    0.0000 C   0  0
   15.0640   -5.0290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:2(11Z,14Z)/18:0)

> <Source_Id>
HMDB10120

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:2(11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16775

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   27.3320  -10.3380    0.0000 C   0  0  1  0  0  0
   26.6180   -9.9260    0.0000 C   0  0
   25.9030  -10.3380    0.0000 C   0  0
   25.9030  -11.1640    0.0000 C   0  0
   26.6180  -11.5760    0.0000 C   0  0  2  0  0  0
   27.3320  -11.1640    0.0000 C   0  0
   28.0470   -9.9260    0.0000 O   0  0
   26.6180   -9.1010    0.0000 O   0  0
   26.6180  -12.4010    0.0000 O   0  0
   25.1890  -11.5760    0.0000 O   0  0
   25.1890   -9.9260    0.0000 O   0  0
   28.0470  -11.5760    0.0000 O   0  0
   28.7610   -7.8640    0.0000 C   0  0
   28.7610   -7.0380    0.0000 C   0  0  1  0  0  0
   28.0470   -6.6260    0.0000 C   0  0
   28.0470   -8.2760    0.0000 O   0  0
   27.3320   -7.0380    0.0000 O   0  0
   28.0470   -9.1010    0.0000 P   0  0
   28.8720   -9.1010    0.0000 O   0  0
   27.2220   -9.1010    0.0000 O   0  0
   29.4760   -6.6260    0.0000 O   0  0
   25.9030  -12.8140    0.0000 P   0  0
   25.4910  -12.0990    0.0000 O   0  0
   26.3160  -13.5280    0.0000 O   0  0
   25.1890  -13.2260    0.0000 O   0  0
   24.4740  -11.1640    0.0000 P   0  0
   24.8870  -10.4490    0.0000 O   0  0
   24.0620  -11.8780    0.0000 O   0  0
   23.7600  -10.7510    0.0000 O   0  0
   21.6170   -9.5140    0.0000 C   0  0
   20.9020   -9.1010    0.0000 C   0  0
   20.1880   -9.5140    0.0000 C   0  0
   19.4730   -9.1010    0.0000 C   0  0
   18.7590   -9.5140    0.0000 C   0  0
   18.0440   -9.1010    0.0000 C   0  0
   18.0440   -8.2760    0.0000 C   0  0
   18.7590   -7.8640    0.0000 C   0  0
   18.7590   -7.0380    0.0000 C   0  0
   19.4730   -6.6260    0.0000 C   0  0
   20.1880   -7.0380    0.0000 C   0  0
   20.9020   -6.6260    0.0000 C   0  0
   21.6170   -7.0380    0.0000 C   0  0
   22.3310   -6.6260    0.0000 C   0  0
   23.0460   -7.0380    0.0000 C   0  0
   23.7600   -6.6260    0.0000 C   0  0
   24.4740   -7.0380    0.0000 C   0  0
   25.1890   -6.6260    0.0000 C   0  0
   25.9030   -7.0380    0.0000 C   0  0
   26.6180   -6.6260    0.0000 C   0  0
   26.6180   -5.8010    0.0000 O   0  0
   33.7630   -4.1510    0.0000 C   0  0
   34.4770   -4.5640    0.0000 C   0  0
   35.1920   -4.1510    0.0000 C   0  0
   35.9060   -4.5640    0.0000 C   0  0
   36.6200   -4.1510    0.0000 C   0  0
   37.3350   -4.5640    0.0000 C   0  0
   37.3350   -5.3880    0.0000 C   0  0
   36.6200   -5.8010    0.0000 C   0  0
   36.6200   -6.6260    0.0000 C   0  0
   35.9060   -7.0380    0.0000 C   0  0
   35.1920   -6.6260    0.0000 C   0  0
   34.4770   -7.0380    0.0000 C   0  0
   33.7630   -6.6260    0.0000 C   0  0
   33.0480   -7.0380    0.0000 C   0  0
   32.3340   -6.6260    0.0000 C   0  0
   31.6190   -7.0380    0.0000 C   0  0
   30.9050   -6.6260    0.0000 C   0  0
   30.1900   -7.0380    0.0000 C   0  0
   30.1900   -7.8640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10121

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:2(11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16776

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.3240   -2.5540    0.0000 C   0  0  1  0  0  0
   15.0390   -2.9670    0.0000 C   0  0
   15.7540   -2.5540    0.0000 C   0  0
   15.7540   -1.7290    0.0000 C   0  0
   15.0390   -1.3170    0.0000 C   0  0  2  0  0  0
   14.3240   -1.7290    0.0000 C   0  0
   13.6100   -2.9670    0.0000 O   0  0
   15.0390   -3.7920    0.0000 O   0  0
   15.0390   -0.4920    0.0000 O   0  0
   16.4680   -1.3170    0.0000 O   0  0
   16.4680   -2.9670    0.0000 O   0  0
   13.6100   -1.3170    0.0000 O   0  0
   12.8960   -5.0290    0.0000 C   0  0
   12.8960   -5.8540    0.0000 C   0  0  1  0  0  0
   12.1810   -6.2670    0.0000 C   0  0
   13.6100   -4.6170    0.0000 O   0  0
   11.4670   -5.8540    0.0000 O   0  0
   13.6100   -3.7920    0.0000 P   0  0
   12.7850   -3.7920    0.0000 O   0  0
   14.4350   -3.7920    0.0000 O   0  0
   13.6100   -6.2670    0.0000 O   0  0
   15.7540   -0.0790    0.0000 P   0  0
   16.1660   -0.7940    0.0000 O   0  0
   15.3410    0.6350    0.0000 O   0  0
   16.4680    0.3330    0.0000 O   0  0
   17.1820   -1.7290    0.0000 P   0  0
   16.7700   -2.4440    0.0000 O   0  0
   17.5950   -1.0150    0.0000 O   0  0
   17.8970   -2.1420    0.0000 O   0  0
   16.4680   -7.0920    0.0000 C   0  0
   15.7540   -7.5040    0.0000 C   0  0
   15.0390   -7.0920    0.0000 C   0  0
   14.3240   -7.5040    0.0000 C   0  0
   13.6100   -7.0920    0.0000 C   0  0
   12.8960   -7.5040    0.0000 C   0  0
   12.1810   -7.0920    0.0000 C   0  0
   11.4670   -7.5040    0.0000 C   0  0
   11.4670   -8.3290    0.0000 C   0  0
   10.7520   -8.7420    0.0000 C   0  0
   10.0380   -8.3290    0.0000 C   0  0
    9.3230   -8.7420    0.0000 C   0  0
    8.6090   -8.3290    0.0000 C   0  0
    8.6090   -7.5040    0.0000 C   0  0
    7.8940   -7.0920    0.0000 C   0  0
    7.8940   -6.2670    0.0000 C   0  0
    8.6090   -5.8540    0.0000 C   0  0
    9.3230   -6.2670    0.0000 C   0  0
   10.0380   -5.8540    0.0000 C   0  0
   10.7520   -6.2670    0.0000 C   0  0
   10.7520   -7.0920    0.0000 O   0  0
   25.0420   -6.2670    0.0000 C   0  0
   24.3270   -5.8540    0.0000 C   0  0
   23.6130   -6.2670    0.0000 C   0  0
   22.8980   -5.8540    0.0000 C   0  0
   22.1840   -6.2670    0.0000 C   0  0
   21.4690   -5.8540    0.0000 C   0  0
   20.7550   -6.2670    0.0000 C   0  0
   20.0400   -5.8540    0.0000 C   0  0
   19.3260   -6.2670    0.0000 C   0  0
   18.6110   -5.8540    0.0000 C   0  0
   17.8970   -6.2670    0.0000 C   0  0
   17.1820   -5.8540    0.0000 C   0  0
   16.4680   -6.2670    0.0000 C   0  0
   15.7540   -5.8540    0.0000 C   0  0
   15.0390   -6.2670    0.0000 C   0  0
   14.3240   -5.8540    0.0000 C   0  0
   14.3240   -5.0290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(20:3(5Z,8Z,11Z)/16:0)

> <Source_Id>
HMDB10122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(5Z,8Z,11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16777

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   13.6960   -2.5480    0.0000 C   0  0  1  0  0  0
   14.4110   -2.9610    0.0000 C   0  0
   15.1250   -2.5480    0.0000 C   0  0
   15.1250   -1.7230    0.0000 C   0  0
   14.4110   -1.3110    0.0000 C   0  0  2  0  0  0
   13.6960   -1.7230    0.0000 C   0  0
   12.9820   -2.9610    0.0000 O   0  0
   14.4110   -3.7860    0.0000 O   0  0
   14.4110   -0.4860    0.0000 O   0  0
   15.8400   -1.3110    0.0000 O   0  0
   15.8400   -2.9610    0.0000 O   0  0
   12.9820   -1.3110    0.0000 O   0  0
   12.2670   -5.0230    0.0000 C   0  0
   12.2670   -5.8480    0.0000 C   0  0  1  0  0  0
   11.5530   -6.2610    0.0000 C   0  0
   12.9820   -4.6110    0.0000 O   0  0
   10.8380   -5.8480    0.0000 O   0  0
   12.9820   -3.7860    0.0000 P   0  0
   12.1570   -3.7860    0.0000 O   0  0
   13.8070   -3.7860    0.0000 O   0  0
   12.9820   -6.2610    0.0000 O   0  0
   15.1250   -0.0730    0.0000 P   0  0
   15.5380   -0.7880    0.0000 O   0  0
   14.7130    0.6410    0.0000 O   0  0
   15.8400    0.3390    0.0000 O   0  0
   16.5540   -1.7230    0.0000 P   0  0
   16.1420   -2.4380    0.0000 O   0  0
   16.9670   -1.0090    0.0000 O   0  0
   17.2680   -2.1360    0.0000 O   0  0
   15.8400   -7.0860    0.0000 C   0  0
   15.1250   -7.4980    0.0000 C   0  0
   14.4110   -7.0860    0.0000 C   0  0
   13.6960   -7.4980    0.0000 C   0  0
   12.9820   -7.0860    0.0000 C   0  0
   12.2670   -7.4980    0.0000 C   0  0
   11.5530   -7.0860    0.0000 C   0  0
   10.8380   -7.4980    0.0000 C   0  0
   10.8380   -8.3230    0.0000 C   0  0
   10.1240   -8.7360    0.0000 C   0  0
    9.4090   -8.3230    0.0000 C   0  0
    8.6950   -8.7360    0.0000 C   0  0
    7.9800   -8.3230    0.0000 C   0  0
    7.9800   -7.4980    0.0000 C   0  0
    7.2660   -7.0860    0.0000 C   0  0
    7.2660   -6.2610    0.0000 C   0  0
    7.9800   -5.8480    0.0000 C   0  0
    8.6950   -6.2610    0.0000 C   0  0
    9.4090   -5.8480    0.0000 C   0  0
   10.1240   -6.2610    0.0000 C   0  0
   10.1240   -7.0860    0.0000 O   0  0
   25.8420   -6.2610    0.0000 C   0  0
   25.1280   -5.8480    0.0000 C   0  0
   24.4130   -6.2610    0.0000 C   0  0
   23.6990   -5.8480    0.0000 C   0  0
   22.9840   -6.2610    0.0000 C   0  0
   22.2700   -5.8480    0.0000 C   0  0
   21.5550   -6.2610    0.0000 C   0  0
   20.8410   -5.8480    0.0000 C   0  0
   20.1260   -6.2610    0.0000 C   0  0
   19.4120   -5.8480    0.0000 C   0  0
   18.6980   -6.2610    0.0000 C   0  0
   17.9830   -5.8480    0.0000 C   0  0
   17.2680   -6.2610    0.0000 C   0  0
   16.5540   -5.8480    0.0000 C   0  0
   15.8400   -6.2610    0.0000 C   0  0
   15.1250   -5.8480    0.0000 C   0  0
   14.4110   -6.2610    0.0000 C   0  0
   13.6960   -5.8480    0.0000 C   0  0
   13.6960   -5.0230    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(5Z,8Z,11Z)/18:0)

> <Source_Id>
HMDB10123

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(5Z,8Z,11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16778

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   19.0440  -10.7570    0.0000 C   0  0  1  0  0  0
   18.3300  -10.3440    0.0000 C   0  0
   17.6160  -10.7570    0.0000 C   0  0
   17.6160  -11.5820    0.0000 C   0  0
   18.3300  -11.9940    0.0000 C   0  0  2  0  0  0
   19.0440  -11.5820    0.0000 C   0  0
   19.7590  -10.3440    0.0000 O   0  0
   18.3300   -9.5190    0.0000 O   0  0
   18.3300  -12.8190    0.0000 O   0  0
   16.9010  -11.9940    0.0000 O   0  0
   16.9010  -10.3440    0.0000 O   0  0
   19.7590  -11.9940    0.0000 O   0  0
   20.4730   -8.2820    0.0000 C   0  0
   20.4730   -7.4570    0.0000 C   0  0  1  0  0  0
   19.7590   -7.0440    0.0000 C   0  0
   19.7590   -8.6940    0.0000 O   0  0
   19.0440   -7.4570    0.0000 O   0  0
   19.7590   -9.5190    0.0000 P   0  0
   20.5840   -9.5190    0.0000 O   0  0
   18.9340   -9.5190    0.0000 O   0  0
   21.1880   -7.0440    0.0000 O   0  0
   17.6160  -13.2320    0.0000 P   0  0
   17.2030  -12.5180    0.0000 O   0  0
   18.0280  -13.9460    0.0000 O   0  0
   16.9010  -13.6440    0.0000 O   0  0
   16.1870  -11.5820    0.0000 P   0  0
   16.5990  -10.8680    0.0000 O   0  0
   15.7740  -12.2960    0.0000 O   0  0
   15.4720  -11.1690    0.0000 O   0  0
    8.3270  -11.1690    0.0000 C   0  0
    9.0420  -10.7570    0.0000 C   0  0
    9.7560  -11.1690    0.0000 C   0  0
   10.4710  -10.7570    0.0000 C   0  0
   11.1850  -11.1690    0.0000 C   0  0
   11.9000  -10.7570    0.0000 C   0  0
   12.6140  -11.1690    0.0000 C   0  0
   13.3290  -10.7570    0.0000 C   0  0
   14.0430  -11.1690    0.0000 C   0  0
   14.7580  -10.7570    0.0000 C   0  0
   14.7580   -9.9320    0.0000 C   0  0
   14.0430   -9.5190    0.0000 C   0  0
   14.0430   -8.6940    0.0000 C   0  0
   14.7580   -8.2820    0.0000 C   0  0
   14.7580   -7.4570    0.0000 C   0  0
   15.4720   -7.0440    0.0000 C   0  0
   16.1870   -7.4570    0.0000 C   0  0
   16.9010   -7.0440    0.0000 C   0  0
   17.6160   -7.4570    0.0000 C   0  0
   18.3300   -7.0440    0.0000 C   0  0
   18.3300   -6.2190    0.0000 O   0  0
   27.6180   -3.3320    0.0000 C   0  0
   28.3330   -3.7440    0.0000 C   0  0
   28.3330   -4.5690    0.0000 C   0  0
   29.0470   -4.9820    0.0000 C   0  0
   29.0470   -5.8070    0.0000 C   0  0
   29.7620   -6.2190    0.0000 C   0  0
   29.7620   -7.0440    0.0000 C   0  0
   29.0470   -7.4570    0.0000 C   0  0
   28.3330   -7.0440    0.0000 C   0  0
   27.6180   -7.4570    0.0000 C   0  0
   26.9040   -7.0440    0.0000 C   0  0
   26.1890   -7.4570    0.0000 C   0  0
   25.4750   -7.0440    0.0000 C   0  0
   24.7600   -7.4570    0.0000 C   0  0
   24.0460   -7.0440    0.0000 C   0  0
   23.3310   -7.4570    0.0000 C   0  0
   22.6170   -7.0440    0.0000 C   0  0
   21.9020   -7.4570    0.0000 C   0  0
   21.9020   -8.2820    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Source_Id>
HMDB10124

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(5Z,8Z,11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16779

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   18.8200  -10.6160    0.0000 C   0  0  1  0  0  0
   18.1060  -10.2030    0.0000 C   0  0
   17.3910  -10.6160    0.0000 C   0  0
   17.3910  -11.4400    0.0000 C   0  0
   18.1060  -11.8530    0.0000 C   0  0  2  0  0  0
   18.8200  -11.4400    0.0000 C   0  0
   19.5340  -10.2030    0.0000 O   0  0
   18.1060   -9.3780    0.0000 O   0  0
   18.1060  -12.6780    0.0000 O   0  0
   16.6760  -11.8530    0.0000 O   0  0
   16.6760  -10.2030    0.0000 O   0  0
   19.5340  -11.8530    0.0000 O   0  0
   20.2490   -8.1400    0.0000 C   0  0
   20.2490   -7.3160    0.0000 C   0  0  1  0  0  0
   19.5340   -6.9030    0.0000 C   0  0
   19.5340   -8.5530    0.0000 O   0  0
   18.8200   -7.3160    0.0000 O   0  0
   19.5340   -9.3780    0.0000 P   0  0
   20.3590   -9.3780    0.0000 O   0  0
   18.7090   -9.3780    0.0000 O   0  0
   20.9630   -6.9030    0.0000 O   0  0
   17.3910  -13.0900    0.0000 P   0  0
   16.9780  -12.3760    0.0000 O   0  0
   17.8040  -13.8050    0.0000 O   0  0
   16.6760  -13.5030    0.0000 O   0  0
   15.9620  -11.4400    0.0000 P   0  0
   16.3750  -10.7260    0.0000 O   0  0
   15.5500  -12.1550    0.0000 O   0  0
   15.2480  -11.0280    0.0000 O   0  0
    8.1030  -11.0280    0.0000 C   0  0
    8.8170  -10.6160    0.0000 C   0  0
    9.5320  -11.0280    0.0000 C   0  0
   10.2460  -10.6160    0.0000 C   0  0
   10.9610  -11.0280    0.0000 C   0  0
   11.6750  -10.6160    0.0000 C   0  0
   12.3900  -11.0280    0.0000 C   0  0
   13.1040  -10.6160    0.0000 C   0  0
   13.8190  -11.0280    0.0000 C   0  0
   14.5330  -10.6160    0.0000 C   0  0
   14.5330   -9.7900    0.0000 C   0  0
   13.8190   -9.3780    0.0000 C   0  0
   13.8190   -8.5530    0.0000 C   0  0
   14.5330   -8.1400    0.0000 C   0  0
   14.5330   -7.3160    0.0000 C   0  0
   15.2480   -6.9030    0.0000 C   0  0
   15.9620   -7.3160    0.0000 C   0  0
   16.6760   -6.9030    0.0000 C   0  0
   17.3910   -7.3160    0.0000 C   0  0
   18.1060   -6.9030    0.0000 C   0  0
   18.1060   -6.0780    0.0000 O   0  0
   25.2500   -1.9530    0.0000 C   0  0
   25.9650   -2.3660    0.0000 C   0  0
   25.9650   -3.1900    0.0000 C   0  0
   26.6790   -3.6030    0.0000 C   0  0
   26.6790   -4.4280    0.0000 C   0  0
   27.3940   -4.8400    0.0000 C   0  0
   27.3940   -5.6660    0.0000 C   0  0
   28.1080   -6.0780    0.0000 C   0  0
   28.1080   -6.9030    0.0000 C   0  0
   27.3940   -7.3160    0.0000 C   0  0
   26.6790   -6.9030    0.0000 C   0  0
   25.9650   -7.3160    0.0000 C   0  0
   25.2500   -6.9030    0.0000 C   0  0
   24.5360   -7.3160    0.0000 C   0  0
   23.8210   -6.9030    0.0000 C   0  0
   23.1070   -7.3160    0.0000 C   0  0
   22.3920   -6.9030    0.0000 C   0  0
   21.6780   -7.3160    0.0000 C   0  0
   21.6780   -8.1400    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Source_Id>
HMDB10125

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(5Z,8Z,11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16780

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   18.9020  -10.7220    0.0000 C   0  0  1  0  0  0
   18.1870  -10.3090    0.0000 C   0  0
   17.4730  -10.7220    0.0000 C   0  0
   17.4730  -11.5470    0.0000 C   0  0
   18.1870  -11.9590    0.0000 C   0  0  2  0  0  0
   18.9020  -11.5470    0.0000 C   0  0
   19.6160  -10.3090    0.0000 O   0  0
   18.1870   -9.4840    0.0000 O   0  0
   18.1870  -12.7840    0.0000 O   0  0
   16.7580  -11.9590    0.0000 O   0  0
   16.7580  -10.3090    0.0000 O   0  0
   19.6160  -11.9590    0.0000 O   0  0
   20.3310   -8.2470    0.0000 C   0  0
   20.3310   -7.4220    0.0000 C   0  0  1  0  0  0
   19.6160   -7.0090    0.0000 C   0  0
   19.6160   -8.6590    0.0000 O   0  0
   18.9020   -7.4220    0.0000 O   0  0
   19.6160   -9.4840    0.0000 P   0  0
   20.4410   -9.4840    0.0000 O   0  0
   18.7910   -9.4840    0.0000 O   0  0
   21.0450   -7.0090    0.0000 O   0  0
   17.4730  -13.1970    0.0000 P   0  0
   17.0600  -12.4820    0.0000 O   0  0
   17.8850  -13.9110    0.0000 O   0  0
   16.7580  -13.6090    0.0000 O   0  0
   16.0440  -11.5470    0.0000 P   0  0
   16.4560  -10.8320    0.0000 O   0  0
   15.6310  -12.2610    0.0000 O   0  0
   15.3290  -11.1340    0.0000 O   0  0
    8.1840  -11.1340    0.0000 C   0  0
    8.8990  -10.7220    0.0000 C   0  0
    9.6140  -11.1340    0.0000 C   0  0
   10.3280  -10.7220    0.0000 C   0  0
   11.0420  -11.1340    0.0000 C   0  0
   11.7570  -10.7220    0.0000 C   0  0
   12.4710  -11.1340    0.0000 C   0  0
   13.1860  -10.7220    0.0000 C   0  0
   13.9000  -11.1340    0.0000 C   0  0
   14.6150  -10.7220    0.0000 C   0  0
   14.6150   -9.8970    0.0000 C   0  0
   13.9000   -9.4840    0.0000 C   0  0
   13.9000   -8.6590    0.0000 C   0  0
   14.6150   -8.2470    0.0000 C   0  0
   14.6150   -7.4220    0.0000 C   0  0
   15.3290   -7.0090    0.0000 C   0  0
   16.0440   -7.4220    0.0000 C   0  0
   16.7580   -7.0090    0.0000 C   0  0
   17.4730   -7.4220    0.0000 C   0  0
   18.1870   -7.0090    0.0000 C   0  0
   18.1870   -6.1840    0.0000 O   0  0
   25.3320   -4.5340    0.0000 C   0  0
   26.0460   -4.9470    0.0000 C   0  0
   26.7610   -4.5340    0.0000 C   0  0
   27.4750   -4.9470    0.0000 C   0  0
   28.1900   -4.5340    0.0000 C   0  0
   28.9040   -4.9470    0.0000 C   0  0
   28.9040   -5.7720    0.0000 C   0  0
   28.1900   -6.1840    0.0000 C   0  0
   28.1900   -7.0090    0.0000 C   0  0
   27.4750   -7.4220    0.0000 C   0  0
   26.7610   -7.0090    0.0000 C   0  0
   26.0460   -7.4220    0.0000 C   0  0
   25.3320   -7.0090    0.0000 C   0  0
   24.6170   -7.4220    0.0000 C   0  0
   23.9030   -7.0090    0.0000 C   0  0
   23.1880   -7.4220    0.0000 C   0  0
   22.4740   -7.0090    0.0000 C   0  0
   21.7600   -7.4220    0.0000 C   0  0
   21.7600   -8.2470    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10126

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16781

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.6380   -2.5540    0.0000 C   0  0  1  0  0  0
   16.3520   -2.9670    0.0000 C   0  0
   17.0670   -2.5540    0.0000 C   0  0
   17.0670   -1.7290    0.0000 C   0  0
   16.3520   -1.3170    0.0000 C   0  0  2  0  0  0
   15.6380   -1.7290    0.0000 C   0  0
   14.9230   -2.9670    0.0000 O   0  0
   16.3520   -3.7920    0.0000 O   0  0
   16.3520   -0.4920    0.0000 O   0  0
   17.7810   -1.3170    0.0000 O   0  0
   17.7810   -2.9670    0.0000 O   0  0
   14.9230   -1.3170    0.0000 O   0  0
   14.2090   -5.0290    0.0000 C   0  0
   14.2090   -5.8540    0.0000 C   0  0  1  0  0  0
   13.4940   -6.2670    0.0000 C   0  0
   14.9230   -4.6170    0.0000 O   0  0
   12.7800   -5.8540    0.0000 O   0  0
   14.9230   -3.7920    0.0000 P   0  0
   14.0980   -3.7920    0.0000 O   0  0
   15.7480   -3.7920    0.0000 O   0  0
   14.9230   -6.2670    0.0000 O   0  0
   17.0670   -0.0790    0.0000 P   0  0
   17.4790   -0.7940    0.0000 O   0  0
   16.6540    0.6350    0.0000 O   0  0
   17.7810    0.3330    0.0000 O   0  0
   18.4960   -1.7290    0.0000 P   0  0
   18.0830   -2.4440    0.0000 O   0  0
   18.9080   -1.0150    0.0000 O   0  0
   19.2100   -2.1420    0.0000 O   0  0
    9.2080   -7.0920    0.0000 C   0  0
    8.4930   -7.5040    0.0000 C   0  0
    8.4930   -8.3290    0.0000 C   0  0
    7.7790   -8.7420    0.0000 C   0  0
    7.7790   -9.5670    0.0000 C   0  0
    7.0640   -9.9790    0.0000 C   0  0
    6.3500   -9.5670    0.0000 C   0  0
    6.3500   -8.7420    0.0000 C   0  0
    5.6350   -8.3290    0.0000 C   0  0
    5.6350   -7.5040    0.0000 C   0  0
    6.3500   -7.0920    0.0000 C   0  0
    6.3500   -6.2670    0.0000 C   0  0
    7.0640   -5.8540    0.0000 C   0  0
    7.7790   -6.2670    0.0000 C   0  0
    8.4930   -5.8540    0.0000 C   0  0
    9.2080   -6.2670    0.0000 C   0  0
    9.9220   -5.8540    0.0000 C   0  0
   10.6370   -6.2670    0.0000 C   0  0
   11.3510   -5.8540    0.0000 C   0  0
   12.0660   -6.2670    0.0000 C   0  0
   12.0660   -7.0920    0.0000 O   0  0
   26.3550   -6.2670    0.0000 C   0  0
   25.6400   -5.8540    0.0000 C   0  0
   24.9260   -6.2670    0.0000 C   0  0
   24.2120   -5.8540    0.0000 C   0  0
   23.4970   -6.2670    0.0000 C   0  0
   22.7830   -5.8540    0.0000 C   0  0
   22.0680   -6.2670    0.0000 C   0  0
   21.3540   -5.8540    0.0000 C   0  0
   20.6390   -6.2670    0.0000 C   0  0
   19.9250   -5.8540    0.0000 C   0  0
   19.2100   -6.2670    0.0000 C   0  0
   18.4960   -5.8540    0.0000 C   0  0
   17.7810   -6.2670    0.0000 C   0  0
   17.0670   -5.8540    0.0000 C   0  0
   16.3520   -6.2670    0.0000 C   0  0
   15.6380   -5.8540    0.0000 C   0  0
   15.6380   -5.0290    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  6
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(20:3(8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB10127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16782

> <Molecular_Formula>
C45H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.9720   -2.5480    0.0000 C   0  0  1  0  0  0
   15.6860   -2.9610    0.0000 C   0  0
   16.4010   -2.5480    0.0000 C   0  0
   16.4010   -1.7230    0.0000 C   0  0
   15.6860   -1.3110    0.0000 C   0  0  2  0  0  0
   14.9720   -1.7230    0.0000 C   0  0
   14.2580   -2.9610    0.0000 O   0  0
   15.6860   -3.7860    0.0000 O   0  0
   15.6860   -0.4860    0.0000 O   0  0
   17.1150   -1.3110    0.0000 O   0  0
   17.1150   -2.9610    0.0000 O   0  0
   14.2580   -1.3110    0.0000 O   0  0
   13.5430   -5.0230    0.0000 C   0  0
   13.5430   -5.8480    0.0000 C   0  0  1  0  0  0
   12.8290   -6.2610    0.0000 C   0  0
   14.2580   -4.6110    0.0000 O   0  0
   12.1140   -5.8480    0.0000 O   0  0
   14.2580   -3.7860    0.0000 P   0  0
   13.4320   -3.7860    0.0000 O   0  0
   15.0820   -3.7860    0.0000 O   0  0
   14.2580   -6.2610    0.0000 O   0  0
   16.4010   -0.0730    0.0000 P   0  0
   16.8140   -0.7880    0.0000 O   0  0
   15.9880    0.6410    0.0000 O   0  0
   17.1150    0.3390    0.0000 O   0  0
   17.8300   -1.7230    0.0000 P   0  0
   17.4170   -2.4380    0.0000 O   0  0
   18.2420   -1.0090    0.0000 O   0  0
   18.5440   -2.1360    0.0000 O   0  0
    8.5420   -7.0860    0.0000 C   0  0
    7.8270   -7.4980    0.0000 C   0  0
    7.8270   -8.3230    0.0000 C   0  0
    7.1130   -8.7360    0.0000 C   0  0
    7.1130   -9.5610    0.0000 C   0  0
    6.3980   -9.9730    0.0000 C   0  0
    5.6840   -9.5610    0.0000 C   0  0
    5.6840   -8.7360    0.0000 C   0  0
    4.9690   -8.3230    0.0000 C   0  0
    4.9690   -7.4980    0.0000 C   0  0
    5.6840   -7.0860    0.0000 C   0  0
    5.6840   -6.2610    0.0000 C   0  0
    6.3980   -5.8480    0.0000 C   0  0
    7.1130   -6.2610    0.0000 C   0  0
    7.8270   -5.8480    0.0000 C   0  0
    8.5420   -6.2610    0.0000 C   0  0
    9.2560   -5.8480    0.0000 C   0  0
    9.9710   -6.2610    0.0000 C   0  0
   10.6850   -5.8480    0.0000 C   0  0
   11.4000   -6.2610    0.0000 C   0  0
   11.4000   -7.0860    0.0000 O   0  0
   27.1180   -6.2610    0.0000 C   0  0
   26.4040   -5.8480    0.0000 C   0  0
   25.6890   -6.2610    0.0000 C   0  0
   24.9750   -5.8480    0.0000 C   0  0
   24.2600   -6.2610    0.0000 C   0  0
   23.5460   -5.8480    0.0000 C   0  0
   22.8310   -6.2610    0.0000 C   0  0
   22.1170   -5.8480    0.0000 C   0  0
   21.4020   -6.2610    0.0000 C   0  0
   20.6880   -5.8480    0.0000 C   0  0
   19.9730   -6.2610    0.0000 C   0  0
   19.2590   -5.8480    0.0000 C   0  0
   18.5440   -6.2610    0.0000 C   0  0
   17.8300   -5.8480    0.0000 C   0  0
   17.1150   -6.2610    0.0000 C   0  0
   16.4010   -5.8480    0.0000 C   0  0
   15.6860   -6.2610    0.0000 C   0  0
   14.9720   -5.8480    0.0000 C   0  0
   14.9720   -5.0230    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB10128

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16783

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.7090   -9.7670    0.0000 C   0  0  1  0  0  0
   23.9950   -9.3540    0.0000 C   0  0
   23.2800   -9.7670    0.0000 C   0  0
   23.2800  -10.5920    0.0000 C   0  0
   23.9950  -11.0040    0.0000 C   0  0  2  0  0  0
   24.7090  -10.5920    0.0000 C   0  0
   25.4240   -9.3540    0.0000 O   0  0
   23.9950   -8.5290    0.0000 O   0  0
   23.9950  -11.8290    0.0000 O   0  0
   22.5660  -11.0040    0.0000 O   0  0
   22.5660   -9.3540    0.0000 O   0  0
   25.4240  -11.0040    0.0000 O   0  0
   26.1380   -7.2920    0.0000 C   0  0
   26.1380   -6.4670    0.0000 C   0  0  1  0  0  0
   25.4240   -6.0540    0.0000 C   0  0
   25.4240   -7.7040    0.0000 O   0  0
   24.7090   -6.4670    0.0000 O   0  0
   25.4240   -8.5290    0.0000 P   0  0
   26.2490   -8.5290    0.0000 O   0  0
   24.5990   -8.5290    0.0000 O   0  0
   26.8530   -6.0540    0.0000 O   0  0
   23.2800  -12.2420    0.0000 P   0  0
   22.8680  -11.5280    0.0000 O   0  0
   23.6930  -12.9560    0.0000 O   0  0
   22.5660  -12.6540    0.0000 O   0  0
   21.8510  -10.5920    0.0000 P   0  0
   22.2640   -9.8780    0.0000 O   0  0
   21.4390  -11.3060    0.0000 O   0  0
   21.1370  -10.1790    0.0000 O   0  0
   15.4210   -5.2290    0.0000 C   0  0
   16.1360   -4.8170    0.0000 C   0  0
   16.1360   -3.9920    0.0000 C   0  0
   16.8500   -3.5790    0.0000 C   0  0
   16.8500   -2.7540    0.0000 C   0  0
   17.5640   -2.3420    0.0000 C   0  0
   18.2790   -2.7540    0.0000 C   0  0
   18.2790   -3.5790    0.0000 C   0  0
   18.9940   -3.9920    0.0000 C   0  0
   18.9940   -4.8170    0.0000 C   0  0
   18.2790   -5.2290    0.0000 C   0  0
   18.2790   -6.0540    0.0000 C   0  0
   18.9940   -6.4670    0.0000 C   0  0
   19.7080   -6.0540    0.0000 C   0  0
   20.4220   -6.4670    0.0000 C   0  0
   21.1370   -6.0540    0.0000 C   0  0
   21.8510   -6.4670    0.0000 C   0  0
   22.5660   -6.0540    0.0000 C   0  0
   23.2800   -6.4670    0.0000 C   0  0
   23.9950   -6.0540    0.0000 C   0  0
   23.9950   -5.2290    0.0000 O   0  0
   33.2830   -2.3420    0.0000 C   0  0
   33.9970   -2.7540    0.0000 C   0  0
   33.9970   -3.5790    0.0000 C   0  0
   34.7120   -3.9920    0.0000 C   0  0
   34.7120   -4.8170    0.0000 C   0  0
   35.4260   -5.2290    0.0000 C   0  0
   35.4260   -6.0540    0.0000 C   0  0
   34.7120   -6.4670    0.0000 C   0  0
   33.9970   -6.0540    0.0000 C   0  0
   33.2830   -6.4670    0.0000 C   0  0
   32.5680   -6.0540    0.0000 C   0  0
   31.8540   -6.4670    0.0000 C   0  0
   31.1400   -6.0540    0.0000 C   0  0
   30.4250   -6.4670    0.0000 C   0  0
   29.7100   -6.0540    0.0000 C   0  0
   28.9960   -6.4670    0.0000 C   0  0
   28.2820   -6.0540    0.0000 C   0  0
   27.5670   -6.4670    0.0000 C   0  0
   27.5670   -7.2920    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB10129

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16784

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.4850   -9.6260    0.0000 C   0  0  1  0  0  0
   23.7700   -9.2130    0.0000 C   0  0
   23.0560   -9.6260    0.0000 C   0  0
   23.0560  -10.4500    0.0000 C   0  0
   23.7700  -10.8630    0.0000 C   0  0  2  0  0  0
   24.4850  -10.4500    0.0000 C   0  0
   25.1990   -9.2130    0.0000 O   0  0
   23.7700   -8.3880    0.0000 O   0  0
   23.7700  -11.6880    0.0000 O   0  0
   22.3410  -10.8630    0.0000 O   0  0
   22.3410   -9.2130    0.0000 O   0  0
   25.1990  -10.8630    0.0000 O   0  0
   25.9140   -7.1500    0.0000 C   0  0
   25.9140   -6.3260    0.0000 C   0  0  1  0  0  0
   25.1990   -5.9130    0.0000 C   0  0
   25.1990   -7.5630    0.0000 O   0  0
   24.4850   -6.3260    0.0000 O   0  0
   25.1990   -8.3880    0.0000 P   0  0
   26.0240   -8.3880    0.0000 O   0  0
   24.3740   -8.3880    0.0000 O   0  0
   26.6280   -5.9130    0.0000 O   0  0
   23.0560  -12.1000    0.0000 P   0  0
   22.6430  -11.3860    0.0000 O   0  0
   23.4680  -12.8150    0.0000 O   0  0
   22.3410  -12.5130    0.0000 O   0  0
   21.6270  -10.4500    0.0000 P   0  0
   22.0390   -9.7360    0.0000 O   0  0
   21.2140  -11.1650    0.0000 O   0  0
   20.9120  -10.0380    0.0000 O   0  0
   15.1970   -5.0880    0.0000 C   0  0
   15.9110   -4.6760    0.0000 C   0  0
   15.9110   -3.8500    0.0000 C   0  0
   16.6260   -3.4380    0.0000 C   0  0
   16.6260   -2.6130    0.0000 C   0  0
   17.3400   -2.2000    0.0000 C   0  0
   18.0540   -2.6130    0.0000 C   0  0
   18.0540   -3.4380    0.0000 C   0  0
   18.7690   -3.8500    0.0000 C   0  0
   18.7690   -4.6760    0.0000 C   0  0
   18.0540   -5.0880    0.0000 C   0  0
   18.0540   -5.9130    0.0000 C   0  0
   18.7690   -6.3260    0.0000 C   0  0
   19.4830   -5.9130    0.0000 C   0  0
   20.1980   -6.3260    0.0000 C   0  0
   20.9120   -5.9130    0.0000 C   0  0
   21.6270   -6.3260    0.0000 C   0  0
   22.3410   -5.9130    0.0000 C   0  0
   23.0560   -6.3260    0.0000 C   0  0
   23.7700   -5.9130    0.0000 C   0  0
   23.7700   -5.0880    0.0000 O   0  0
   30.9150   -0.9630    0.0000 C   0  0
   31.6290   -1.3760    0.0000 C   0  0
   31.6290   -2.2000    0.0000 C   0  0
   32.3440   -2.6130    0.0000 C   0  0
   32.3440   -3.4380    0.0000 C   0  0
   33.0580   -3.8500    0.0000 C   0  0
   33.0580   -4.6760    0.0000 C   0  0
   33.7730   -5.0880    0.0000 C   0  0
   33.7730   -5.9130    0.0000 C   0  0
   33.0580   -6.3260    0.0000 C   0  0
   32.3440   -5.9130    0.0000 C   0  0
   31.6290   -6.3260    0.0000 C   0  0
   30.9150   -5.9130    0.0000 C   0  0
   30.2000   -6.3260    0.0000 C   0  0
   29.4860   -5.9130    0.0000 C   0  0
   28.7720   -6.3260    0.0000 C   0  0
   28.0570   -5.9130    0.0000 C   0  0
   27.3430   -6.3260    0.0000 C   0  0
   27.3430   -7.1500    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB10130

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16785

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.5660   -9.7320    0.0000 C   0  0  1  0  0  0
   23.8520   -9.3190    0.0000 C   0  0
   23.1370   -9.7320    0.0000 C   0  0
   23.1370  -10.5570    0.0000 C   0  0
   23.8520  -10.9690    0.0000 C   0  0  2  0  0  0
   24.5660  -10.5570    0.0000 C   0  0
   25.2810   -9.3190    0.0000 O   0  0
   23.8520   -8.4940    0.0000 O   0  0
   23.8520  -11.7940    0.0000 O   0  0
   22.4230  -10.9690    0.0000 O   0  0
   22.4230   -9.3190    0.0000 O   0  0
   25.2810  -10.9690    0.0000 O   0  0
   25.9950   -7.2570    0.0000 C   0  0
   25.9950   -6.4320    0.0000 C   0  0  1  0  0  0
   25.2810   -6.0190    0.0000 C   0  0
   25.2810   -7.6690    0.0000 O   0  0
   24.5660   -6.4320    0.0000 O   0  0
   25.2810   -8.4940    0.0000 P   0  0
   26.1060   -8.4940    0.0000 O   0  0
   24.4560   -8.4940    0.0000 O   0  0
   26.7100   -6.0190    0.0000 O   0  0
   23.1370  -12.2070    0.0000 P   0  0
   22.7250  -11.4920    0.0000 O   0  0
   23.5500  -12.9210    0.0000 O   0  0
   22.4230  -12.6190    0.0000 O   0  0
   21.7080  -10.5570    0.0000 P   0  0
   22.1210   -9.8420    0.0000 O   0  0
   21.2960  -11.2710    0.0000 O   0  0
   20.9940  -10.1440    0.0000 O   0  0
   15.2780   -5.1940    0.0000 C   0  0
   15.9930   -4.7820    0.0000 C   0  0
   15.9930   -3.9570    0.0000 C   0  0
   16.7070   -3.5440    0.0000 C   0  0
   16.7070   -2.7190    0.0000 C   0  0
   17.4220   -2.3070    0.0000 C   0  0
   18.1360   -2.7190    0.0000 C   0  0
   18.1360   -3.5440    0.0000 C   0  0
   18.8510   -3.9570    0.0000 C   0  0
   18.8510   -4.7820    0.0000 C   0  0
   18.1360   -5.1940    0.0000 C   0  0
   18.1360   -6.0190    0.0000 C   0  0
   18.8510   -6.4320    0.0000 C   0  0
   19.5650   -6.0190    0.0000 C   0  0
   20.2800   -6.4320    0.0000 C   0  0
   20.9940   -6.0190    0.0000 C   0  0
   21.7080   -6.4320    0.0000 C   0  0
   22.4230   -6.0190    0.0000 C   0  0
   23.1370   -6.4320    0.0000 C   0  0
   23.8520   -6.0190    0.0000 C   0  0
   23.8520   -5.1940    0.0000 O   0  0
   30.9970   -3.5440    0.0000 C   0  0
   31.7110   -3.9570    0.0000 C   0  0
   32.4260   -3.5440    0.0000 C   0  0
   33.1400   -3.9570    0.0000 C   0  0
   33.8540   -3.5440    0.0000 C   0  0
   34.5690   -3.9570    0.0000 C   0  0
   34.5690   -4.7820    0.0000 C   0  0
   33.8540   -5.1940    0.0000 C   0  0
   33.8540   -6.0190    0.0000 C   0  0
   33.1400   -6.4320    0.0000 C   0  0
   32.4260   -6.0190    0.0000 C   0  0
   31.7110   -6.4320    0.0000 C   0  0
   30.9970   -6.0190    0.0000 C   0  0
   30.2820   -6.4320    0.0000 C   0  0
   29.5680   -6.0190    0.0000 C   0  0
   28.8530   -6.4320    0.0000 C   0  0
   28.1390   -6.0190    0.0000 C   0  0
   27.4240   -6.4320    0.0000 C   0  0
   27.4240   -7.2570    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10131

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16786

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   14.4190   -2.3900    0.0000 C   0  0  1  0  0  0
   15.1340   -2.8030    0.0000 C   0  0
   15.8480   -2.3900    0.0000 C   0  0
   15.8480   -1.5650    0.0000 C   0  0
   15.1340   -1.1530    0.0000 C   0  0  2  0  0  0
   14.4190   -1.5650    0.0000 C   0  0
   13.7050   -2.8030    0.0000 O   0  0
   15.1340   -3.6280    0.0000 O   0  0
   15.1340   -0.3280    0.0000 O   0  0
   16.5620   -1.1530    0.0000 O   0  0
   16.5620   -2.8030    0.0000 O   0  0
   13.7050   -1.1530    0.0000 O   0  0
   12.9900   -4.8650    0.0000 C   0  0
   12.9900   -5.6900    0.0000 C   0  0  1  0  0  0
   12.2760   -6.1030    0.0000 C   0  0
   13.7050   -4.4530    0.0000 O   0  0
   11.5610   -5.6900    0.0000 O   0  0
   13.7050   -3.6280    0.0000 P   0  0
   12.8800   -3.6280    0.0000 O   0  0
   14.5300   -3.6280    0.0000 O   0  0
   13.7050   -6.1030    0.0000 O   0  0
   15.8480    0.0850    0.0000 P   0  0
   16.2600   -0.6300    0.0000 O   0  0
   15.4360    0.7990    0.0000 O   0  0
   16.5620    0.4970    0.0000 O   0  0
   17.2770   -1.5650    0.0000 P   0  0
   16.8640   -2.2800    0.0000 O   0  0
   17.6900   -0.8510    0.0000 O   0  0
   17.9920   -1.9780    0.0000 O   0  0
   14.4190  -10.6400    0.0000 C   0  0
   14.4190   -9.8150    0.0000 C   0  0
   13.7050   -9.4030    0.0000 C   0  0
   13.7050   -8.5780    0.0000 C   0  0
   12.9900   -8.1650    0.0000 C   0  0
   12.9900   -7.3400    0.0000 C   0  0
   12.2760   -6.9280    0.0000 C   0  0
   11.5610   -7.3400    0.0000 C   0  0
   11.5610   -8.1650    0.0000 C   0  0
   10.8470   -8.5780    0.0000 C   0  0
   10.1320   -8.1650    0.0000 C   0  0
    9.4180   -8.5780    0.0000 C   0  0
    8.7030   -8.1650    0.0000 C   0  0
    8.7030   -7.3400    0.0000 C   0  0
    7.9890   -6.9280    0.0000 C   0  0
    7.9890   -6.1030    0.0000 C   0  0
    8.7030   -5.6900    0.0000 C   0  0
    9.4180   -6.1030    0.0000 C   0  0
   10.1320   -5.6900    0.0000 C   0  0
   10.8470   -6.1030    0.0000 C   0  0
   10.8470   -6.9280    0.0000 O   0  0
   25.1360   -6.1030    0.0000 C   0  0
   24.4220   -5.6900    0.0000 C   0  0
   23.7070   -6.1030    0.0000 C   0  0
   22.9930   -5.6900    0.0000 C   0  0
   22.2780   -6.1030    0.0000 C   0  0
   21.5640   -5.6900    0.0000 C   0  0
   20.8490   -6.1030    0.0000 C   0  0
   20.1350   -5.6900    0.0000 C   0  0
   19.4200   -6.1030    0.0000 C   0  0
   18.7060   -5.6900    0.0000 C   0  0
   17.9920   -6.1030    0.0000 C   0  0
   17.2770   -5.6900    0.0000 C   0  0
   16.5620   -6.1030    0.0000 C   0  0
   15.8480   -5.6900    0.0000 C   0  0
   15.1340   -6.1030    0.0000 C   0  0
   14.4190   -5.6900    0.0000 C   0  0
   14.4190   -4.8650    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Source_Id>
HMDB10132

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(5Z,8Z,11Z,14Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16787

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   13.7880   -2.3890    0.0000 C   0  0  1  0  0  0
   14.5020   -2.8020    0.0000 C   0  0
   15.2170   -2.3890    0.0000 C   0  0
   15.2170   -1.5640    0.0000 C   0  0
   14.5020   -1.1520    0.0000 C   0  0  2  0  0  0
   13.7880   -1.5640    0.0000 C   0  0
   13.0740   -2.8020    0.0000 O   0  0
   14.5020   -3.6270    0.0000 O   0  0
   14.5020   -0.3270    0.0000 O   0  0
   15.9320   -1.1520    0.0000 O   0  0
   15.9320   -2.8020    0.0000 O   0  0
   13.0740   -1.1520    0.0000 O   0  0
   12.3590   -4.8640    0.0000 C   0  0
   12.3590   -5.6890    0.0000 C   0  0  1  0  0  0
   11.6450   -6.1020    0.0000 C   0  0
   13.0740   -4.4520    0.0000 O   0  0
   10.9300   -5.6890    0.0000 O   0  0
   13.0740   -3.6270    0.0000 P   0  0
   12.2490   -3.6270    0.0000 O   0  0
   13.8990   -3.6270    0.0000 O   0  0
   13.0740   -6.1020    0.0000 O   0  0
   15.2170    0.0860    0.0000 P   0  0
   15.6300   -0.6290    0.0000 O   0  0
   14.8040    0.8000    0.0000 O   0  0
   15.9320    0.4980    0.0000 O   0  0
   16.6460   -1.5640    0.0000 P   0  0
   16.2330   -2.2790    0.0000 O   0  0
   17.0580   -0.8500    0.0000 O   0  0
   17.3600   -1.9770    0.0000 O   0  0
   13.7880  -10.6390    0.0000 C   0  0
   13.7880   -9.8140    0.0000 C   0  0
   13.0740   -9.4020    0.0000 C   0  0
   13.0740   -8.5770    0.0000 C   0  0
   12.3590   -8.1640    0.0000 C   0  0
   12.3590   -7.3390    0.0000 C   0  0
   11.6450   -6.9270    0.0000 C   0  0
   10.9300   -7.3390    0.0000 C   0  0
   10.9300   -8.1640    0.0000 C   0  0
   10.2160   -8.5770    0.0000 C   0  0
    9.5010   -8.1640    0.0000 C   0  0
    8.7870   -8.5770    0.0000 C   0  0
    8.0720   -8.1640    0.0000 C   0  0
    8.0720   -7.3390    0.0000 C   0  0
    7.3580   -6.9270    0.0000 C   0  0
    7.3580   -6.1020    0.0000 C   0  0
    8.0720   -5.6890    0.0000 C   0  0
    8.7870   -6.1020    0.0000 C   0  0
    9.5010   -5.6890    0.0000 C   0  0
   10.2160   -6.1020    0.0000 C   0  0
   10.2160   -6.9270    0.0000 O   0  0
   25.9340   -6.1020    0.0000 C   0  0
   25.2200   -5.6890    0.0000 C   0  0
   24.5050   -6.1020    0.0000 C   0  0
   23.7910   -5.6890    0.0000 C   0  0
   23.0760   -6.1020    0.0000 C   0  0
   22.3620   -5.6890    0.0000 C   0  0
   21.6470   -6.1020    0.0000 C   0  0
   20.9330   -5.6890    0.0000 C   0  0
   20.2180   -6.1020    0.0000 C   0  0
   19.5040   -5.6890    0.0000 C   0  0
   18.7890   -6.1020    0.0000 C   0  0
   18.0750   -5.6890    0.0000 C   0  0
   17.3600   -6.1020    0.0000 C   0  0
   16.6460   -5.6890    0.0000 C   0  0
   15.9320   -6.1020    0.0000 C   0  0
   15.2170   -5.6890    0.0000 C   0  0
   14.5020   -6.1020    0.0000 C   0  0
   13.7880   -5.6890    0.0000 C   0  0
   13.7880   -4.8640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Source_Id>
HMDB10133

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(5Z,8Z,11Z,14Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16788

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   19.1770  -10.7390    0.0000 C   0  0  1  0  0  0
   18.4630  -10.3270    0.0000 C   0  0
   17.7480  -10.7390    0.0000 C   0  0
   17.7480  -11.5640    0.0000 C   0  0
   18.4630  -11.9770    0.0000 C   0  0  2  0  0  0
   19.1770  -11.5640    0.0000 C   0  0
   19.8920  -10.3270    0.0000 O   0  0
   18.4630   -9.5020    0.0000 O   0  0
   18.4630  -12.8020    0.0000 O   0  0
   17.0340  -11.9770    0.0000 O   0  0
   17.0340  -10.3270    0.0000 O   0  0
   19.8920  -11.9770    0.0000 O   0  0
   20.6060   -8.2640    0.0000 C   0  0
   20.6060   -7.4390    0.0000 C   0  0  1  0  0  0
   19.8920   -7.0270    0.0000 C   0  0
   19.8920   -8.6770    0.0000 O   0  0
   19.1770   -7.4390    0.0000 O   0  0
   19.8920   -9.5020    0.0000 P   0  0
   20.7170   -9.5020    0.0000 O   0  0
   19.0670   -9.5020    0.0000 O   0  0
   21.3210   -7.0270    0.0000 O   0  0
   17.7480  -13.2140    0.0000 P   0  0
   17.3360  -12.5000    0.0000 O   0  0
   18.1610  -13.9290    0.0000 O   0  0
   17.0340  -13.6270    0.0000 O   0  0
   16.3190  -11.5640    0.0000 P   0  0
   16.7320  -10.8500    0.0000 O   0  0
   15.9070  -12.2790    0.0000 O   0  0
   15.6050  -11.1520    0.0000 O   0  0
   10.6040  -12.3890    0.0000 C   0  0
   11.3180  -11.9770    0.0000 C   0  0
   11.3180  -11.1520    0.0000 C   0  0
   12.0320  -10.7390    0.0000 C   0  0
   12.0320   -9.9140    0.0000 C   0  0
   12.7470   -9.5020    0.0000 C   0  0
   13.4610   -9.9140    0.0000 C   0  0
   13.4610  -10.7390    0.0000 C   0  0
   14.1760  -11.1520    0.0000 C   0  0
   14.8900  -10.7390    0.0000 C   0  0
   14.8900   -9.9140    0.0000 C   0  0
   14.1760   -9.5020    0.0000 C   0  0
   14.1760   -8.6770    0.0000 C   0  0
   14.8900   -8.2640    0.0000 C   0  0
   14.8900   -7.4390    0.0000 C   0  0
   15.6050   -7.0270    0.0000 C   0  0
   16.3190   -7.4390    0.0000 C   0  0
   17.0340   -7.0270    0.0000 C   0  0
   17.7480   -7.4390    0.0000 C   0  0
   18.4630   -7.0270    0.0000 C   0  0
   18.4630   -6.2020    0.0000 O   0  0
   27.7510   -3.3140    0.0000 C   0  0
   28.4650   -3.7270    0.0000 C   0  0
   28.4650   -4.5520    0.0000 C   0  0
   29.1800   -4.9640    0.0000 C   0  0
   29.1800   -5.7890    0.0000 C   0  0
   29.8940   -6.2020    0.0000 C   0  0
   29.8940   -7.0270    0.0000 C   0  0
   29.1800   -7.4390    0.0000 C   0  0
   28.4650   -7.0270    0.0000 C   0  0
   27.7510   -7.4390    0.0000 C   0  0
   27.0360   -7.0270    0.0000 C   0  0
   26.3220   -7.4390    0.0000 C   0  0
   25.6070   -7.0270    0.0000 C   0  0
   24.8930   -7.4390    0.0000 C   0  0
   24.1780   -7.0270    0.0000 C   0  0
   23.4640   -7.4390    0.0000 C   0  0
   22.7500   -7.0270    0.0000 C   0  0
   22.0350   -7.4390    0.0000 C   0  0
   22.0350   -8.2640    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Source_Id>
HMDB10134

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16789

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   18.9530  -10.5980    0.0000 C   0  0  1  0  0  0
   18.2380  -10.1850    0.0000 C   0  0
   17.5240  -10.5980    0.0000 C   0  0
   17.5240  -11.4230    0.0000 C   0  0
   18.2380  -11.8350    0.0000 C   0  0  2  0  0  0
   18.9530  -11.4230    0.0000 C   0  0
   19.6670  -10.1850    0.0000 O   0  0
   18.2380   -9.3600    0.0000 O   0  0
   18.2380  -12.6600    0.0000 O   0  0
   16.8090  -11.8350    0.0000 O   0  0
   16.8090  -10.1850    0.0000 O   0  0
   19.6670  -11.8350    0.0000 O   0  0
   20.3820   -8.1230    0.0000 C   0  0
   20.3820   -7.2980    0.0000 C   0  0  1  0  0  0
   19.6670   -6.8850    0.0000 C   0  0
   19.6670   -8.5350    0.0000 O   0  0
   18.9530   -7.2980    0.0000 O   0  0
   19.6670   -9.3600    0.0000 P   0  0
   20.4920   -9.3600    0.0000 O   0  0
   18.8420   -9.3600    0.0000 O   0  0
   21.0960   -6.8850    0.0000 O   0  0
   17.5240  -13.0730    0.0000 P   0  0
   17.1110  -12.3580    0.0000 O   0  0
   17.9360  -13.7870    0.0000 O   0  0
   16.8090  -13.4850    0.0000 O   0  0
   16.0950  -11.4230    0.0000 P   0  0
   16.5070  -10.7080    0.0000 O   0  0
   15.6820  -12.1370    0.0000 O   0  0
   15.3800  -11.0100    0.0000 O   0  0
   10.3790  -12.2480    0.0000 C   0  0
   11.0940  -11.8350    0.0000 C   0  0
   11.0940  -11.0100    0.0000 C   0  0
   11.8080  -10.5980    0.0000 C   0  0
   11.8080   -9.7730    0.0000 C   0  0
   12.5220   -9.3600    0.0000 C   0  0
   13.2370   -9.7730    0.0000 C   0  0
   13.2370  -10.5980    0.0000 C   0  0
   13.9510  -11.0100    0.0000 C   0  0
   14.6660  -10.5980    0.0000 C   0  0
   14.6660   -9.7730    0.0000 C   0  0
   13.9510   -9.3600    0.0000 C   0  0
   13.9510   -8.5350    0.0000 C   0  0
   14.6660   -8.1230    0.0000 C   0  0
   14.6660   -7.2980    0.0000 C   0  0
   15.3800   -6.8850    0.0000 C   0  0
   16.0950   -7.2980    0.0000 C   0  0
   16.8090   -6.8850    0.0000 C   0  0
   17.5240   -7.2980    0.0000 C   0  0
   18.2380   -6.8850    0.0000 C   0  0
   18.2380   -6.0600    0.0000 O   0  0
   25.3830   -1.9350    0.0000 C   0  0
   26.0970   -2.3480    0.0000 C   0  0
   26.0970   -3.1730    0.0000 C   0  0
   26.8120   -3.5850    0.0000 C   0  0
   26.8120   -4.4100    0.0000 C   0  0
   27.5260   -4.8230    0.0000 C   0  0
   27.5260   -5.6480    0.0000 C   0  0
   28.2410   -6.0600    0.0000 C   0  0
   28.2410   -6.8850    0.0000 C   0  0
   27.5260   -7.2980    0.0000 C   0  0
   26.8120   -6.8850    0.0000 C   0  0
   26.0970   -7.2980    0.0000 C   0  0
   25.3830   -6.8850    0.0000 C   0  0
   24.6680   -7.2980    0.0000 C   0  0
   23.9540   -6.8850    0.0000 C   0  0
   23.2400   -7.2980    0.0000 C   0  0
   22.5250   -6.8850    0.0000 C   0  0
   21.8100   -7.2980    0.0000 C   0  0
   21.8100   -8.1230    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Source_Id>
HMDB10135

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16790

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   15.5960   -2.4880    0.0000 C   0  0  1  0  0  0
   16.3100   -2.9000    0.0000 C   0  0
   17.0250   -2.4880    0.0000 C   0  0
   17.0250   -1.6620    0.0000 C   0  0
   16.3100   -1.2500    0.0000 C   0  0  2  0  0  0
   15.5960   -1.6620    0.0000 C   0  0
   14.8810   -2.9000    0.0000 O   0  0
   16.3100   -3.7250    0.0000 O   0  0
   16.3100   -0.4250    0.0000 O   0  0
   17.7390   -1.2500    0.0000 O   0  0
   17.7390   -2.9000    0.0000 O   0  0
   14.8810   -1.2500    0.0000 O   0  0
   14.1670   -4.9620    0.0000 C   0  0
   14.1670   -5.7880    0.0000 C   0  0  1  0  0  0
   13.4520   -6.2000    0.0000 C   0  0
   14.8810   -4.5500    0.0000 O   0  0
   12.7380   -5.7880    0.0000 O   0  0
   14.8810   -3.7250    0.0000 P   0  0
   14.0560   -3.7250    0.0000 O   0  0
   15.7060   -3.7250    0.0000 O   0  0
   14.8810   -6.2000    0.0000 O   0  0
   17.0250   -0.0120    0.0000 P   0  0
   17.4370   -0.7270    0.0000 O   0  0
   16.6120    0.7020    0.0000 O   0  0
   17.7390    0.4000    0.0000 O   0  0
   18.4540   -1.6620    0.0000 P   0  0
   18.0410   -2.3770    0.0000 O   0  0
   18.8660   -0.9480    0.0000 O   0  0
   19.1680   -2.0750    0.0000 O   0  0
    9.8800   -8.2620    0.0000 C   0  0
    9.1660   -8.6750    0.0000 C   0  0
    9.1660   -9.5000    0.0000 C   0  0
    8.4510   -9.9120    0.0000 C   0  0
    7.7370   -9.5000    0.0000 C   0  0
    7.0220   -9.9120    0.0000 C   0  0
    6.3080   -9.5000    0.0000 C   0  0
    6.3080   -8.6750    0.0000 C   0  0
    5.5930   -8.2620    0.0000 C   0  0
    5.5930   -7.4380    0.0000 C   0  0
    6.3080   -7.0250    0.0000 C   0  0
    6.3080   -6.2000    0.0000 C   0  0
    7.0220   -5.7880    0.0000 C   0  0
    7.7370   -6.2000    0.0000 C   0  0
    8.4510   -5.7880    0.0000 C   0  0
    9.1660   -6.2000    0.0000 C   0  0
    9.8800   -5.7880    0.0000 C   0  0
   10.5950   -6.2000    0.0000 C   0  0
   11.3090   -5.7880    0.0000 C   0  0
   12.0240   -6.2000    0.0000 C   0  0
   12.0240   -7.0250    0.0000 O   0  0
   26.3130   -6.2000    0.0000 C   0  0
   25.5980   -5.7880    0.0000 C   0  0
   24.8840   -6.2000    0.0000 C   0  0
   24.1700   -5.7880    0.0000 C   0  0
   23.4550   -6.2000    0.0000 C   0  0
   22.7410   -5.7880    0.0000 C   0  0
   22.0260   -6.2000    0.0000 C   0  0
   21.3120   -5.7880    0.0000 C   0  0
   20.5970   -6.2000    0.0000 C   0  0
   19.8830   -5.7880    0.0000 C   0  0
   19.1680   -6.2000    0.0000 C   0  0
   18.4540   -5.7880    0.0000 C   0  0
   17.7390   -6.2000    0.0000 C   0  0
   17.0250   -5.7880    0.0000 C   0  0
   16.3100   -6.2000    0.0000 C   0  0
   15.5960   -5.7880    0.0000 C   0  0
   15.5960   -4.9620    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP2(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Source_Id>
HMDB10136

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(8Z,11Z,14Z,17Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16791

> <Molecular_Formula>
C45H81O19P3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.458496

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.9310   -2.4830    0.0000 C   0  0  1  0  0  0
   15.6460   -2.8960    0.0000 C   0  0
   16.3600   -2.4830    0.0000 C   0  0
   16.3600   -1.6580    0.0000 C   0  0
   15.6460   -1.2460    0.0000 C   0  0  2  0  0  0
   14.9310   -1.6580    0.0000 C   0  0
   14.2170   -2.8960    0.0000 O   0  0
   15.6460   -3.7210    0.0000 O   0  0
   15.6460   -0.4210    0.0000 O   0  0
   17.0750   -1.2460    0.0000 O   0  0
   17.0750   -2.8960    0.0000 O   0  0
   14.2170   -1.2460    0.0000 O   0  0
   13.5020   -4.9580    0.0000 C   0  0
   13.5020   -5.7830    0.0000 C   0  0  1  0  0  0
   12.7880   -6.1960    0.0000 C   0  0
   14.2170   -4.5460    0.0000 O   0  0
   12.0730   -5.7830    0.0000 O   0  0
   14.2170   -3.7210    0.0000 P   0  0
   13.3920   -3.7210    0.0000 O   0  0
   15.0420   -3.7210    0.0000 O   0  0
   14.2170   -6.1960    0.0000 O   0  0
   16.3600   -0.0080    0.0000 P   0  0
   16.7730   -0.7230    0.0000 O   0  0
   15.9480    0.7060    0.0000 O   0  0
   17.0750    0.4040    0.0000 O   0  0
   17.7890   -1.6580    0.0000 P   0  0
   17.3770   -2.3730    0.0000 O   0  0
   18.2020   -0.9440    0.0000 O   0  0
   18.5040   -2.0710    0.0000 O   0  0
    9.2150   -8.2580    0.0000 C   0  0
    8.5010   -8.6710    0.0000 C   0  0
    8.5010   -9.4960    0.0000 C   0  0
    7.7860   -9.9080    0.0000 C   0  0
    7.0720   -9.4960    0.0000 C   0  0
    6.3580   -9.9080    0.0000 C   0  0
    5.6430   -9.4960    0.0000 C   0  0
    5.6430   -8.6710    0.0000 C   0  0
    4.9290   -8.2580    0.0000 C   0  0
    4.9290   -7.4330    0.0000 C   0  0
    5.6430   -7.0210    0.0000 C   0  0
    5.6430   -6.1960    0.0000 C   0  0
    6.3580   -5.7830    0.0000 C   0  0
    7.0720   -6.1960    0.0000 C   0  0
    7.7860   -5.7830    0.0000 C   0  0
    8.5010   -6.1960    0.0000 C   0  0
    9.2150   -5.7830    0.0000 C   0  0
    9.9300   -6.1960    0.0000 C   0  0
   10.6440   -5.7830    0.0000 C   0  0
   11.3590   -6.1960    0.0000 C   0  0
   11.3590   -7.0210    0.0000 O   0  0
   27.0770   -6.1960    0.0000 C   0  0
   26.3630   -5.7830    0.0000 C   0  0
   25.6480   -6.1960    0.0000 C   0  0
   24.9340   -5.7830    0.0000 C   0  0
   24.2190   -6.1960    0.0000 C   0  0
   23.5050   -5.7830    0.0000 C   0  0
   22.7900   -6.1960    0.0000 C   0  0
   22.0760   -5.7830    0.0000 C   0  0
   21.3610   -6.1960    0.0000 C   0  0
   20.6470   -5.7830    0.0000 C   0  0
   19.9320   -6.1960    0.0000 C   0  0
   19.2180   -5.7830    0.0000 C   0  0
   18.5040   -6.1960    0.0000 C   0  0
   17.7890   -5.7830    0.0000 C   0  0
   17.0750   -6.1960    0.0000 C   0  0
   16.3600   -5.7830    0.0000 C   0  0
   15.6460   -6.1960    0.0000 C   0  0
   14.9310   -5.7830    0.0000 C   0  0
   14.9310   -4.9580    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Source_Id>
HMDB10137

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(8Z,11Z,14Z,17Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16792

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.6680   -9.7020    0.0000 C   0  0  1  0  0  0
   23.9540   -9.2900    0.0000 C   0  0
   23.2400   -9.7020    0.0000 C   0  0
   23.2400  -10.5270    0.0000 C   0  0
   23.9540  -10.9400    0.0000 C   0  0  2  0  0  0
   24.6680  -10.5270    0.0000 C   0  0
   25.3830   -9.2900    0.0000 O   0  0
   23.9540   -8.4650    0.0000 O   0  0
   23.9540  -11.7650    0.0000 O   0  0
   22.5250  -10.9400    0.0000 O   0  0
   22.5250   -9.2900    0.0000 O   0  0
   25.3830  -10.9400    0.0000 O   0  0
   26.0970   -7.2270    0.0000 C   0  0
   26.0970   -6.4020    0.0000 C   0  0  1  0  0  0
   25.3830   -5.9900    0.0000 C   0  0
   25.3830   -7.6400    0.0000 O   0  0
   24.6680   -6.4020    0.0000 O   0  0
   25.3830   -8.4650    0.0000 P   0  0
   26.2080   -8.4650    0.0000 O   0  0
   24.5580   -8.4650    0.0000 O   0  0
   26.8120   -5.9900    0.0000 O   0  0
   23.2400  -12.1770    0.0000 P   0  0
   22.8270  -11.4630    0.0000 O   0  0
   23.6520  -12.8920    0.0000 O   0  0
   22.5250  -12.5900    0.0000 O   0  0
   21.8100  -10.5270    0.0000 P   0  0
   22.2230   -9.8130    0.0000 O   0  0
   21.3980  -11.2420    0.0000 O   0  0
   21.0960  -10.1150    0.0000 O   0  0
   14.6660   -3.9270    0.0000 C   0  0
   15.3800   -3.5150    0.0000 C   0  0
   15.3800   -2.6900    0.0000 C   0  0
   16.0950   -2.2770    0.0000 C   0  0
   16.8090   -2.6900    0.0000 C   0  0
   17.5240   -2.2770    0.0000 C   0  0
   18.2380   -2.6900    0.0000 C   0  0
   18.2380   -3.5150    0.0000 C   0  0
   18.9530   -3.9270    0.0000 C   0  0
   18.9530   -4.7520    0.0000 C   0  0
   18.2380   -5.1650    0.0000 C   0  0
   18.2380   -5.9900    0.0000 C   0  0
   18.9530   -6.4020    0.0000 C   0  0
   19.6670   -5.9900    0.0000 C   0  0
   20.3820   -6.4020    0.0000 C   0  0
   21.0960   -5.9900    0.0000 C   0  0
   21.8100   -6.4020    0.0000 C   0  0
   22.5250   -5.9900    0.0000 C   0  0
   23.2400   -6.4020    0.0000 C   0  0
   23.9540   -5.9900    0.0000 C   0  0
   23.9540   -5.1650    0.0000 O   0  0
   33.2420   -2.2770    0.0000 C   0  0
   33.9560   -2.6900    0.0000 C   0  0
   33.9560   -3.5150    0.0000 C   0  0
   34.6710   -3.9270    0.0000 C   0  0
   34.6710   -4.7520    0.0000 C   0  0
   35.3860   -5.1650    0.0000 C   0  0
   35.3860   -5.9900    0.0000 C   0  0
   34.6710   -6.4020    0.0000 C   0  0
   33.9560   -5.9900    0.0000 C   0  0
   33.2420   -6.4020    0.0000 C   0  0
   32.5280   -5.9900    0.0000 C   0  0
   31.8130   -6.4020    0.0000 C   0  0
   31.0990   -5.9900    0.0000 C   0  0
   30.3840   -6.4020    0.0000 C   0  0
   29.6700   -5.9900    0.0000 C   0  0
   28.9550   -6.4020    0.0000 C   0  0
   28.2410   -5.9900    0.0000 C   0  0
   27.5260   -6.4020    0.0000 C   0  0
   27.5260   -7.2270    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Source_Id>
HMDB10138

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16793

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   24.4440   -9.5610    0.0000 C   0  0  1  0  0  0
   23.7290   -9.1480    0.0000 C   0  0
   23.0150   -9.5610    0.0000 C   0  0
   23.0150  -10.3860    0.0000 C   0  0
   23.7290  -10.7980    0.0000 C   0  0  2  0  0  0
   24.4440  -10.3860    0.0000 C   0  0
   25.1580   -9.1480    0.0000 O   0  0
   23.7290   -8.3230    0.0000 O   0  0
   23.7290  -11.6230    0.0000 O   0  0
   22.3000  -10.7980    0.0000 O   0  0
   22.3000   -9.1480    0.0000 O   0  0
   25.1580  -10.7980    0.0000 O   0  0
   25.8730   -7.0860    0.0000 C   0  0
   25.8730   -6.2610    0.0000 C   0  0  1  0  0  0
   25.1580   -5.8480    0.0000 C   0  0
   25.1580   -7.4980    0.0000 O   0  0
   24.4440   -6.2610    0.0000 O   0  0
   25.1580   -8.3230    0.0000 P   0  0
   25.9830   -8.3230    0.0000 O   0  0
   24.3330   -8.3230    0.0000 O   0  0
   26.5870   -5.8480    0.0000 O   0  0
   23.0150  -12.0360    0.0000 P   0  0
   22.6020  -11.3210    0.0000 O   0  0
   23.4270  -12.7500    0.0000 O   0  0
   22.3000  -12.4480    0.0000 O   0  0
   21.5860  -10.3860    0.0000 P   0  0
   21.9980   -9.6710    0.0000 O   0  0
   21.1740  -11.1000    0.0000 O   0  0
   20.8720   -9.9730    0.0000 O   0  0
   14.4410   -3.7860    0.0000 C   0  0
   15.1560   -3.3730    0.0000 C   0  0
   15.1560   -2.5480    0.0000 C   0  0
   15.8700   -2.1360    0.0000 C   0  0
   16.5850   -2.5480    0.0000 C   0  0
   17.2990   -2.1360    0.0000 C   0  0
   18.0140   -2.5480    0.0000 C   0  0
   18.0140   -3.3730    0.0000 C   0  0
   18.7280   -3.7860    0.0000 C   0  0
   18.7280   -4.6110    0.0000 C   0  0
   18.0140   -5.0230    0.0000 C   0  0
   18.0140   -5.8480    0.0000 C   0  0
   18.7280   -6.2610    0.0000 C   0  0
   19.4430   -5.8480    0.0000 C   0  0
   20.1570   -6.2610    0.0000 C   0  0
   20.8720   -5.8480    0.0000 C   0  0
   21.5860   -6.2610    0.0000 C   0  0
   22.3000   -5.8480    0.0000 C   0  0
   23.0150   -6.2610    0.0000 C   0  0
   23.7290   -5.8480    0.0000 C   0  0
   23.7290   -5.0230    0.0000 O   0  0
   30.8740   -0.8980    0.0000 C   0  0
   31.5890   -1.3110    0.0000 C   0  0
   31.5890   -2.1360    0.0000 C   0  0
   32.3030   -2.5480    0.0000 C   0  0
   32.3030   -3.3730    0.0000 C   0  0
   33.0180   -3.7860    0.0000 C   0  0
   33.0180   -4.6110    0.0000 C   0  0
   33.7320   -5.0230    0.0000 C   0  0
   33.7320   -5.8480    0.0000 C   0  0
   33.0180   -6.2610    0.0000 C   0  0
   32.3030   -5.8480    0.0000 C   0  0
   31.5890   -6.2610    0.0000 C   0  0
   30.8740   -5.8480    0.0000 C   0  0
   30.1600   -6.2610    0.0000 C   0  0
   29.4450   -5.8480    0.0000 C   0  0
   28.7310   -6.2610    0.0000 C   0  0
   28.0160   -5.8480    0.0000 C   0  0
   27.3020   -6.2610    0.0000 C   0  0
   27.3020   -7.0860    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Source_Id>
HMDB10139

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16794

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   16.3760   -2.4620    0.0000 C   0  0  1  0  0  0
   17.0910   -2.8750    0.0000 C   0  0
   17.8050   -2.4620    0.0000 C   0  0
   17.8050   -1.6380    0.0000 C   0  0
   17.0910   -1.2250    0.0000 C   0  0  2  0  0  0
   16.3760   -1.6380    0.0000 C   0  0
   15.6620   -2.8750    0.0000 O   0  0
   17.0910   -3.7000    0.0000 O   0  0
   17.0910   -0.4000    0.0000 O   0  0
   18.5200   -1.2250    0.0000 O   0  0
   18.5200   -2.8750    0.0000 O   0  0
   15.6620   -1.2250    0.0000 O   0  0
   14.9470   -4.9380    0.0000 C   0  0
   14.9470   -5.7620    0.0000 C   0  0  1  0  0  0
   14.2330   -6.1750    0.0000 C   0  0
   15.6620   -4.5250    0.0000 O   0  0
   13.5180   -5.7620    0.0000 O   0  0
   15.6620   -3.7000    0.0000 P   0  0
   14.8370   -3.7000    0.0000 O   0  0
   16.4870   -3.7000    0.0000 O   0  0
   15.6620   -6.1750    0.0000 O   0  0
   17.8050    0.0120    0.0000 P   0  0
   18.2180   -0.7020    0.0000 O   0  0
   17.3930    0.7270    0.0000 O   0  0
   18.5200    0.4250    0.0000 O   0  0
   19.2340   -1.6380    0.0000 P   0  0
   18.8220   -2.3520    0.0000 O   0  0
   19.6470   -0.9230    0.0000 O   0  0
   19.9490   -2.0500    0.0000 O   0  0
    7.8030  -10.7120    0.0000 C   0  0
    7.8030   -9.8880    0.0000 C   0  0
    7.0880   -9.4750    0.0000 C   0  0
    7.0880   -8.6500    0.0000 C   0  0
    6.3740   -8.2380    0.0000 C   0  0
    5.6590   -8.6500    0.0000 C   0  0
    4.9450   -8.2380    0.0000 C   0  0
    4.9450   -7.4120    0.0000 C   0  0
    4.2300   -7.0000    0.0000 C   0  0
    4.2300   -6.1750    0.0000 C   0  0
    4.9450   -5.7620    0.0000 C   0  0
    5.6590   -6.1750    0.0000 C   0  0
    6.3740   -5.7620    0.0000 C   0  0
    7.0880   -6.1750    0.0000 C   0  0
    7.8030   -5.7620    0.0000 C   0  0
    8.5170   -6.1750    0.0000 C   0  0
    9.2320   -5.7620    0.0000 C   0  0
    9.9460   -6.1750    0.0000 C   0  0
   10.6610   -5.7620    0.0000 C   0  0
   11.3750   -6.1750    0.0000 C   0  0
   12.0900   -5.7620    0.0000 C   0  0
   12.8040   -6.1750    0.0000 C   0  0
   12.8040   -7.0000    0.0000 O   0  0
   27.0930   -6.1750    0.0000 C   0  0
   26.3790   -5.7620    0.0000 C   0  0
   25.6640   -6.1750    0.0000 C   0  0
   24.9500   -5.7620    0.0000 C   0  0
   24.2360   -6.1750    0.0000 C   0  0
   23.5210   -5.7620    0.0000 C   0  0
   22.8070   -6.1750    0.0000 C   0  0
   22.0920   -5.7620    0.0000 C   0  0
   21.3780   -6.1750    0.0000 C   0  0
   20.6630   -5.7620    0.0000 C   0  0
   19.9490   -6.1750    0.0000 C   0  0
   19.2340   -5.7620    0.0000 C   0  0
   18.5200   -6.1750    0.0000 C   0  0
   17.8050   -5.7620    0.0000 C   0  0
   17.0910   -6.1750    0.0000 C   0  0
   16.3760   -5.7620    0.0000 C   0  0
   16.3760   -4.9380    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:2(13Z,16Z)/16:0)

> <Source_Id>
HMDB10140

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:2(13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16795

> <Molecular_Formula>
C47H89O19P3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.521096

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   16.2850   -2.4570    0.0000 C   0  0  1  0  0  0
   16.9990   -2.8690    0.0000 C   0  0
   17.7130   -2.4570    0.0000 C   0  0
   17.7130   -1.6320    0.0000 C   0  0
   16.9990   -1.2190    0.0000 C   0  0  2  0  0  0
   16.2850   -1.6320    0.0000 C   0  0
   15.5700   -2.8690    0.0000 O   0  0
   16.9990   -3.6940    0.0000 O   0  0
   16.9990   -0.3940    0.0000 O   0  0
   18.4280   -1.2190    0.0000 O   0  0
   18.4280   -2.8690    0.0000 O   0  0
   15.5700   -1.2190    0.0000 O   0  0
   14.8560   -4.9320    0.0000 C   0  0
   14.8560   -5.7570    0.0000 C   0  0  1  0  0  0
   14.1410   -6.1690    0.0000 C   0  0
   15.5700   -4.5190    0.0000 O   0  0
   13.4270   -5.7570    0.0000 O   0  0
   15.5700   -3.6940    0.0000 P   0  0
   14.7450   -3.6940    0.0000 O   0  0
   16.3950   -3.6940    0.0000 O   0  0
   15.5700   -6.1690    0.0000 O   0  0
   17.7130    0.0180    0.0000 P   0  0
   18.1260   -0.6960    0.0000 O   0  0
   17.3010    0.7330    0.0000 O   0  0
   18.4280    0.4310    0.0000 O   0  0
   19.1420   -1.6320    0.0000 P   0  0
   18.7300   -2.3460    0.0000 O   0  0
   19.5550   -0.9170    0.0000 O   0  0
   19.8570   -2.0440    0.0000 O   0  0
   27.0020   -6.1690    0.0000 C   0  0
   26.2870   -5.7570    0.0000 C   0  0
   25.5730   -6.1690    0.0000 C   0  0
   24.8580   -5.7570    0.0000 C   0  0
   24.1440   -6.1690    0.0000 C   0  0
   23.4290   -5.7570    0.0000 C   0  0
   22.7150   -6.1690    0.0000 C   0  0
   22.0000   -5.7570    0.0000 C   0  0
   21.2860   -6.1690    0.0000 C   0  0
   20.5710   -5.7570    0.0000 C   0  0
   19.8570   -6.1690    0.0000 C   0  0
   19.1420   -5.7570    0.0000 C   0  0
   18.4280   -6.1690    0.0000 C   0  0
   17.7130   -5.7570    0.0000 C   0  0
   16.9990   -6.1690    0.0000 C   0  0
   16.2850   -5.7570    0.0000 C   0  0
   16.2850   -4.9320    0.0000 O   0  0
    8.4250   -6.9940    0.0000 C   0  0
    7.7110   -7.4070    0.0000 C   0  0
    7.7110   -8.2320    0.0000 C   0  0
    6.9960   -8.6440    0.0000 C   0  0
    6.9960   -9.4690    0.0000 C   0  0
    6.2820   -9.8820    0.0000 C   0  0
    5.5670   -9.4690    0.0000 C   0  0
    5.5670   -8.6440    0.0000 C   0  0
    4.8530   -8.2320    0.0000 C   0  0
    4.8530   -7.4070    0.0000 C   0  0
    5.5670   -6.9940    0.0000 C   0  0
    5.5670   -6.1690    0.0000 C   0  0
    6.2820   -5.7570    0.0000 C   0  0
    6.9960   -6.1690    0.0000 C   0  0
    7.7110   -5.7570    0.0000 C   0  0
    8.4250   -6.1690    0.0000 C   0  0
    9.1400   -5.7570    0.0000 C   0  0
    9.8540   -6.1690    0.0000 C   0  0
   10.5690   -5.7570    0.0000 C   0  0
   11.2830   -6.1690    0.0000 C   0  0
   11.9980   -5.7570    0.0000 C   0  0
   12.7120   -6.1690    0.0000 C   0  0
   12.7120   -6.9940    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 68  1  0
 18 19  1  0
 18 20  2  0
 21 45  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:3(10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB10141

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:3(10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16796

> <Molecular_Formula>
C47H87O19P3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.505446

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   28.0280  -10.3830    0.0000 C   0  0  1  0  0  0
   27.3130   -9.9700    0.0000 C   0  0
   26.5980  -10.3830    0.0000 C   0  0
   26.5980  -11.2080    0.0000 C   0  0
   27.3130  -11.6200    0.0000 C   0  0  2  0  0  0
   28.0280  -11.2080    0.0000 C   0  0
   28.7420   -9.9700    0.0000 O   0  0
   27.3130   -9.1450    0.0000 O   0  0
   27.3130  -12.4450    0.0000 O   0  0
   25.8840  -11.6200    0.0000 O   0  0
   25.8840   -9.9700    0.0000 O   0  0
   28.7420  -11.6200    0.0000 O   0  0
   29.4560   -7.9080    0.0000 C   0  0
   29.4560   -7.0830    0.0000 C   0  0  1  0  0  0
   28.7420   -6.6700    0.0000 C   0  0
   28.7420   -8.3200    0.0000 O   0  0
   28.0280   -7.0830    0.0000 O   0  0
   28.7420   -9.1450    0.0000 P   0  0
   29.5670   -9.1450    0.0000 O   0  0
   27.9170   -9.1450    0.0000 O   0  0
   30.1710   -6.6700    0.0000 O   0  0
   26.5980  -12.8580    0.0000 P   0  0
   26.1860  -12.1430    0.0000 O   0  0
   27.0110  -13.5720    0.0000 O   0  0
   25.8840  -13.2700    0.0000 O   0  0
   25.1700  -11.2080    0.0000 P   0  0
   25.5820  -10.4930    0.0000 O   0  0
   24.7570  -11.9220    0.0000 O   0  0
   24.4550  -10.7950    0.0000 O   0  0
   27.3130   -8.3200    0.0000 C   0  0
   26.5980   -7.9080    0.0000 C   0  0
   25.8840   -8.3200    0.0000 C   0  0
   25.1700   -7.9080    0.0000 C   0  0
   24.4550   -8.3200    0.0000 C   0  0
   24.4550   -9.1450    0.0000 C   0  0
   23.7410   -9.5580    0.0000 C   0  0
   23.0260   -9.1450    0.0000 C   0  0
   22.3120   -9.5580    0.0000 C   0  0
   21.5970   -9.1450    0.0000 C   0  0
   21.5970   -8.3200    0.0000 C   0  0
   20.8830   -7.9080    0.0000 C   0  0
   20.8830   -7.0830    0.0000 C   0  0
   21.5970   -6.6700    0.0000 C   0  0
   22.3120   -7.0830    0.0000 C   0  0
   23.0260   -6.6700    0.0000 C   0  0
   23.7410   -7.0830    0.0000 C   0  0
   24.4550   -6.6700    0.0000 C   0  0
   25.1700   -7.0830    0.0000 C   0  0
   25.8840   -6.6700    0.0000 C   0  0
   26.5980   -7.0830    0.0000 C   0  0
   27.3130   -6.6700    0.0000 C   0  0
   27.3130   -5.8450    0.0000 O   0  0
   35.8870   -4.1950    0.0000 C   0  0
   36.6010   -4.6080    0.0000 C   0  0
   37.3160   -4.1950    0.0000 C   0  0
   38.0300   -4.6080    0.0000 C   0  0
   38.0300   -5.4330    0.0000 C   0  0
   37.3160   -5.8450    0.0000 C   0  0
   37.3160   -6.6700    0.0000 C   0  0
   36.6010   -7.0830    0.0000 C   0  0
   35.8870   -6.6700    0.0000 C   0  0
   35.1720   -7.0830    0.0000 C   0  0
   34.4580   -6.6700    0.0000 C   0  0
   33.7430   -7.0830    0.0000 C   0  0
   33.0290   -6.6700    0.0000 C   0  0
   32.3140   -7.0830    0.0000 C   0  0
   31.6000   -6.6700    0.0000 C   0  0
   30.8850   -7.0830    0.0000 C   0  0
   30.8850   -7.9080    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))

> <Source_Id>
HMDB10142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <MMDid>
16797

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   16.2440   -2.3920    0.0000 C   0  0  1  0  0  0
   16.9580   -2.8040    0.0000 C   0  0
   17.6730   -2.3920    0.0000 C   0  0
   17.6730   -1.5670    0.0000 C   0  0
   16.9580   -1.1540    0.0000 C   0  0  2  0  0  0
   16.2440   -1.5670    0.0000 C   0  0
   15.5290   -2.8040    0.0000 O   0  0
   16.9580   -3.6290    0.0000 O   0  0
   16.9580   -0.3290    0.0000 O   0  0
   18.3870   -1.1540    0.0000 O   0  0
   18.3870   -2.8040    0.0000 O   0  0
   15.5290   -1.1540    0.0000 O   0  0
   14.8150   -4.8670    0.0000 C   0  0
   14.8150   -5.6920    0.0000 C   0  0  1  0  0  0
   14.1000   -6.1040    0.0000 C   0  0
   15.5290   -4.4540    0.0000 O   0  0
   13.3860   -5.6920    0.0000 O   0  0
   15.5290   -3.6290    0.0000 P   0  0
   14.7040   -3.6290    0.0000 O   0  0
   16.3540   -3.6290    0.0000 O   0  0
   15.5290   -6.1040    0.0000 O   0  0
   17.6730    0.0830    0.0000 P   0  0
   18.0850   -0.6310    0.0000 O   0  0
   17.2600    0.7980    0.0000 O   0  0
   18.3870    0.4960    0.0000 O   0  0
   19.1020   -1.5670    0.0000 P   0  0
   18.6890   -2.2810    0.0000 O   0  0
   19.5140   -0.8520    0.0000 O   0  0
   19.8160   -1.9790    0.0000 O   0  0
    9.0990   -8.1670    0.0000 C   0  0
    8.3840   -8.5790    0.0000 C   0  0
    8.3840   -9.4040    0.0000 C   0  0
    7.6700   -9.8170    0.0000 C   0  0
    6.9560   -9.4040    0.0000 C   0  0
    6.2410   -9.8170    0.0000 C   0  0
    5.5270   -9.4040    0.0000 C   0  0
    5.5270   -8.5790    0.0000 C   0  0
    4.8120   -8.1670    0.0000 C   0  0
    4.8120   -7.3420    0.0000 C   0  0
    5.5270   -6.9290    0.0000 C   0  0
    5.5270   -6.1040    0.0000 C   0  0
    6.2410   -5.6920    0.0000 C   0  0
    6.9560   -6.1040    0.0000 C   0  0
    7.6700   -5.6920    0.0000 C   0  0
    8.3840   -6.1040    0.0000 C   0  0
    9.0990   -5.6920    0.0000 C   0  0
    9.8130   -6.1040    0.0000 C   0  0
   10.5280   -5.6920    0.0000 C   0  0
   11.2420   -6.1040    0.0000 C   0  0
   11.9570   -5.6920    0.0000 C   0  0
   12.6710   -6.1040    0.0000 C   0  0
   12.6710   -6.9290    0.0000 O   0  0
   26.9610   -6.1040    0.0000 C   0  0
   26.2460   -5.6920    0.0000 C   0  0
   25.5320   -6.1040    0.0000 C   0  0
   24.8170   -5.6920    0.0000 C   0  0
   24.1030   -6.1040    0.0000 C   0  0
   23.3880   -5.6920    0.0000 C   0  0
   22.6740   -6.1040    0.0000 C   0  0
   21.9590   -5.6920    0.0000 C   0  0
   21.2450   -6.1040    0.0000 C   0  0
   20.5300   -5.6920    0.0000 C   0  0
   19.8160   -6.1040    0.0000 C   0  0
   19.1020   -5.6920    0.0000 C   0  0
   18.3870   -6.1040    0.0000 C   0  0
   17.6730   -5.6920    0.0000 C   0  0
   16.9580   -6.1040    0.0000 C   0  0
   16.2440   -5.6920    0.0000 C   0  0
   16.2440   -4.8670    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:4(10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB10143

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:4(10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16798

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   15.9270   -3.5170    0.0000 C   0  0  1  0  0  0
   16.6420   -3.9300    0.0000 C   0  0
   17.3560   -3.5170    0.0000 C   0  0
   17.3560   -2.6920    0.0000 C   0  0
   16.6420   -2.2800    0.0000 C   0  0  2  0  0  0
   15.9270   -2.6920    0.0000 C   0  0
   15.2130   -3.9300    0.0000 O   0  0
   16.6420   -4.7550    0.0000 O   0  0
   16.6420   -1.4550    0.0000 O   0  0
   18.0710   -2.2800    0.0000 O   0  0
   18.0710   -3.9300    0.0000 O   0  0
   15.2130   -2.2800    0.0000 O   0  0
   14.4980   -5.9920    0.0000 C   0  0
   14.4980   -6.8170    0.0000 C   0  0  1  0  0  0
   13.7840   -7.2300    0.0000 C   0  0
   15.2130   -5.5800    0.0000 O   0  0
   13.0690   -6.8170    0.0000 O   0  0
   15.2130   -4.7550    0.0000 P   0  0
   16.0380   -4.7550    0.0000 O   0  0
   14.3880   -4.7550    0.0000 O   0  0
   15.2130   -7.2300    0.0000 O   0  0
   17.3560   -1.0420    0.0000 P   0  0
   17.7690   -1.7570    0.0000 O   0  0
   16.9440   -0.3280    0.0000 O   0  0
   18.0710   -0.6300    0.0000 O   0  0
   18.7850   -2.6920    0.0000 P   0  0
   18.3730   -3.4070    0.0000 O   0  0
   19.1980   -1.9780    0.0000 O   0  0
   19.5000   -3.1050    0.0000 O   0  0
    5.9250   -1.8670    0.0000 C   0  0
    6.6390   -2.2800    0.0000 C   0  0
    7.3540   -1.8670    0.0000 C   0  0
    8.0680   -2.2800    0.0000 C   0  0
    8.7820   -1.8670    0.0000 C   0  0
    9.4970   -2.2800    0.0000 C   0  0
    9.4970   -3.1050    0.0000 C   0  0
    8.7820   -3.5170    0.0000 C   0  0
    8.7820   -4.3420    0.0000 C   0  0
    8.0680   -4.7550    0.0000 C   0  0
    7.3540   -4.3420    0.0000 C   0  0
    6.6390   -4.7550    0.0000 C   0  0
    6.6390   -5.5800    0.0000 C   0  0
    7.3540   -5.9920    0.0000 C   0  0
    7.3540   -6.8170    0.0000 C   0  0
    8.0680   -7.2300    0.0000 C   0  0
    8.7820   -6.8170    0.0000 C   0  0
    9.4970   -7.2300    0.0000 C   0  0
   10.2120   -6.8170    0.0000 C   0  0
   10.9260   -7.2300    0.0000 C   0  0
   11.6400   -6.8170    0.0000 C   0  0
   12.3550   -7.2300    0.0000 C   0  0
   12.3550   -8.0550    0.0000 O   0  0
   26.6440   -7.2300    0.0000 C   0  0
   25.9300   -6.8170    0.0000 C   0  0
   25.2150   -7.2300    0.0000 C   0  0
   24.5010   -6.8170    0.0000 C   0  0
   23.7860   -7.2300    0.0000 C   0  0
   23.0720   -6.8170    0.0000 C   0  0
   22.3580   -7.2300    0.0000 C   0  0
   21.6430   -6.8170    0.0000 C   0  0
   20.9280   -7.2300    0.0000 C   0  0
   20.2140   -6.8170    0.0000 C   0  0
   19.5000   -7.2300    0.0000 C   0  0
   18.7850   -6.8170    0.0000 C   0  0
   18.0710   -7.2300    0.0000 C   0  0
   17.3560   -6.8170    0.0000 C   0  0
   16.6420   -7.2300    0.0000 C   0  0
   15.9270   -6.8170    0.0000 C   0  0
   15.9270   -5.9920    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB10144

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:4(7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16799

> <Molecular_Formula>
C47H85O19P3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.489796

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   14.9270   -2.0210    0.0000 C   0  0  1  0  0  0
   15.6420   -2.4330    0.0000 C   0  0
   16.3560   -2.0210    0.0000 C   0  0
   16.3560   -1.1960    0.0000 C   0  0
   15.6420   -0.7830    0.0000 C   0  0  2  0  0  0
   14.9270   -1.1960    0.0000 C   0  0
   14.2120   -2.4330    0.0000 O   0  0
   15.6420   -3.2580    0.0000 O   0  0
   15.6420    0.0420    0.0000 O   0  0
   17.0700   -0.7830    0.0000 O   0  0
   17.0700   -2.4330    0.0000 O   0  0
   14.2120   -0.7830    0.0000 O   0  0
   13.4980   -4.4960    0.0000 C   0  0
   13.4980   -5.3210    0.0000 C   0  0  1  0  0  0
   12.7840   -5.7330    0.0000 C   0  0
   14.2120   -4.0830    0.0000 O   0  0
   12.0690   -5.3210    0.0000 O   0  0
   14.2120   -3.2580    0.0000 P   0  0
   13.3880   -3.2580    0.0000 O   0  0
   15.0380   -3.2580    0.0000 O   0  0
   14.2120   -5.7330    0.0000 O   0  0
   16.3560    0.4540    0.0000 P   0  0
   16.7680   -0.2600    0.0000 O   0  0
   15.9430    1.1690    0.0000 O   0  0
   17.0700    0.8670    0.0000 O   0  0
   17.7850   -1.1960    0.0000 P   0  0
   17.3720   -1.9100    0.0000 O   0  0
   18.1970   -0.4810    0.0000 O   0  0
   18.4990   -1.6080    0.0000 O   0  0
   25.6440   -5.7330    0.0000 C   0  0
   24.9300   -5.3210    0.0000 C   0  0
   24.2150   -5.7330    0.0000 C   0  0
   23.5010   -5.3210    0.0000 C   0  0
   22.7860   -5.7330    0.0000 C   0  0
   22.0720   -5.3210    0.0000 C   0  0
   21.3570   -5.7330    0.0000 C   0  0
   20.6430   -5.3210    0.0000 C   0  0
   19.9280   -5.7330    0.0000 C   0  0
   19.2140   -5.3210    0.0000 C   0  0
   18.4990   -5.7330    0.0000 C   0  0
   17.7850   -5.3210    0.0000 C   0  0
   17.0700   -5.7330    0.0000 C   0  0
   16.3560   -5.3210    0.0000 C   0  0
   15.6420   -5.7330    0.0000 C   0  0
   14.9270   -5.3210    0.0000 C   0  0
   14.9270   -4.4960    0.0000 O   0  0
   14.2120  -11.5080    0.0000 C   0  0
   14.2120  -10.6830    0.0000 C   0  0
   13.4980  -10.2710    0.0000 C   0  0
   13.4980   -9.4460    0.0000 C   0  0
   12.7840   -9.0330    0.0000 C   0  0
   12.7840   -8.2080    0.0000 C   0  0
   12.0690   -7.7960    0.0000 C   0  0
   11.3550   -8.2080    0.0000 C   0  0
   11.3550   -9.0330    0.0000 C   0  0
   10.6400   -9.4460    0.0000 C   0  0
    9.9260   -9.0330    0.0000 C   0  0
    9.2110   -9.4460    0.0000 C   0  0
    8.4970   -9.0330    0.0000 C   0  0
    8.4970   -8.2080    0.0000 C   0  0
    7.7820   -7.7960    0.0000 C   0  0
    7.7820   -6.9710    0.0000 C   0  0
    8.4970   -6.5580    0.0000 C   0  0
    8.4970   -5.7330    0.0000 C   0  0
    9.2110   -5.3210    0.0000 C   0  0
    9.9260   -5.7330    0.0000 C   0  0
   10.6400   -5.3210    0.0000 C   0  0
   11.3550   -5.7330    0.0000 C   0  0
   11.3550   -6.5580    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 68  1  0
 18 19  1  0
 18 20  2  0
 21 45  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Source_Id>
HMDB10145

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16800

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   23.2860   -9.2100    0.0000 C   0  0  1  0  0  0
   22.5720   -8.7970    0.0000 C   0  0
   21.8570   -9.2100    0.0000 C   0  0
   21.8570  -10.0350    0.0000 C   0  0
   22.5720  -10.4470    0.0000 C   0  0  2  0  0  0
   23.2860  -10.0350    0.0000 C   0  0
   24.0010   -8.7970    0.0000 O   0  0
   22.5720   -7.9720    0.0000 O   0  0
   22.5720  -11.2720    0.0000 O   0  0
   21.1430  -10.4470    0.0000 O   0  0
   21.1430   -8.7970    0.0000 O   0  0
   24.0010  -10.4470    0.0000 O   0  0
   24.7150   -6.7350    0.0000 C   0  0
   24.7150   -5.9100    0.0000 C   0  0  1  0  0  0
   24.0010   -5.4970    0.0000 C   0  0
   24.0010   -7.1470    0.0000 O   0  0
   23.2860   -5.9100    0.0000 O   0  0
   24.0010   -7.9720    0.0000 P   0  0
   24.8260   -7.9720    0.0000 O   0  0
   23.1760   -7.9720    0.0000 O   0  0
   25.4300   -5.4970    0.0000 O   0  0
   21.8570  -11.6850    0.0000 P   0  0
   21.1430  -12.0970    0.0000 O   0  0
   21.4450  -10.9700    0.0000 O   0  0
   22.2700  -12.3990    0.0000 O   0  0
   20.4280  -10.0350    0.0000 P   0  0
   20.8410   -9.3200    0.0000 O   0  0
   20.0160  -10.7490    0.0000 O   0  0
   19.7140   -9.6220    0.0000 O   0  0
   36.8610   -5.4970    0.0000 C   0  0
   36.1470   -5.9100    0.0000 C   0  0
   35.4320   -5.4970    0.0000 C   0  0
   34.7180   -5.9100    0.0000 C   0  0
   34.0030   -5.4970    0.0000 C   0  0
   33.2890   -5.9100    0.0000 C   0  0
   32.5740   -5.4970    0.0000 C   0  0
   31.8600   -5.9100    0.0000 C   0  0
   31.1460   -5.4970    0.0000 C   0  0
   30.4310   -5.9100    0.0000 C   0  0
   29.7160   -5.4970    0.0000 C   0  0
   29.0020   -5.9100    0.0000 C   0  0
   28.2880   -5.4970    0.0000 C   0  0
   27.5730   -5.9100    0.0000 C   0  0
   26.8590   -5.4970    0.0000 C   0  0
   26.1440   -5.9100    0.0000 C   0  0
   26.1440   -6.7350    0.0000 O   0  0
   12.5690   -4.6720    0.0000 C   0  0
   13.2840   -4.2600    0.0000 C   0  0
   13.2840   -3.4350    0.0000 C   0  0
   13.9980   -3.0220    0.0000 C   0  0
   14.7130   -3.4350    0.0000 C   0  0
   15.4270   -3.0220    0.0000 C   0  0
   16.1420   -3.4350    0.0000 C   0  0
   16.1420   -4.2600    0.0000 C   0  0
   16.8560   -4.6720    0.0000 C   0  0
   16.8560   -5.4970    0.0000 C   0  0
   16.1420   -5.9100    0.0000 C   0  0
   16.1420   -6.7350    0.0000 C   0  0
   16.8560   -7.1470    0.0000 C   0  0
   17.5700   -6.7350    0.0000 C   0  0
   17.5700   -5.9100    0.0000 C   0  0
   18.2850   -5.4970    0.0000 C   0  0
   19.0000   -5.9100    0.0000 C   0  0
   19.7140   -5.4970    0.0000 C   0  0
   20.4280   -5.9100    0.0000 C   0  0
   21.1430   -5.4970    0.0000 C   0  0
   21.8570   -5.9100    0.0000 C   0  0
   22.5720   -5.4970    0.0000 C   0  0
   22.5720   -4.6720    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 68  1  0
 18 19  1  0
 18 20  2  0
 21 45  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP2(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Source_Id>
HMDB10146

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP2(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <MMDid>
16801

> <Molecular_Formula>
C47H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.474146

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   30.3680   -3.7540    0.0000 C   0  0  1  0  0  0
   31.0820   -4.1660    0.0000 C   0  0
   31.7970   -3.7540    0.0000 C   0  0
   31.7970   -2.9280    0.0000 C   0  0
   31.0820   -2.5160    0.0000 C   0  0  2  0  0  0
   30.3680   -2.9280    0.0000 C   0  0
   29.6530   -4.1660    0.0000 O   0  0
   31.0820   -4.9910    0.0000 O   0  0
   31.0820   -1.6910    0.0000 O   0  0
   32.5110   -2.5160    0.0000 O   0  0
   32.5110   -4.1660    0.0000 O   0  0
   29.6530   -2.5160    0.0000 O   0  0
   28.9390   -6.2280    0.0000 C   0  0
   28.9390   -7.0540    0.0000 C   0  0  1  0  0  0
   28.2240   -7.4660    0.0000 C   0  0
   29.6530   -5.8160    0.0000 O   0  0
   27.5100   -7.0540    0.0000 O   0  0
   29.6530   -4.9910    0.0000 P   0  0
   28.8280   -4.9910    0.0000 O   0  0
   30.4780   -4.9910    0.0000 O   0  0
   29.6530   -7.4660    0.0000 O   0  0
   31.7970   -1.2780    0.0000 P   0  0
   32.2090   -1.9930    0.0000 O   0  0
   31.3840   -0.5640    0.0000 O   0  0
   32.5110   -0.8660    0.0000 O   0  0
   33.2260   -2.9280    0.0000 P   0  0
   32.8130   -3.6430    0.0000 O   0  0
   33.6380   -2.2140    0.0000 O   0  0
   33.9400   -3.3410    0.0000 O   0  0
   32.5110   -4.9910    0.0000 P   0  0
   31.6860   -4.9910    0.0000 O   0  0
   33.3360   -4.9910    0.0000 O   0  0
   32.5110   -5.8160    0.0000 O   0  0
   16.0780   -7.0540    0.0000 C   0  0
   16.7930   -7.4660    0.0000 C   0  0
   17.5070   -7.0540    0.0000 C   0  0
   18.2220   -7.4660    0.0000 C   0  0
   18.9360   -7.0540    0.0000 C   0  0
   19.6510   -7.4660    0.0000 C   0  0
   20.3650   -7.0540    0.0000 C   0  0
   21.0800   -7.4660    0.0000 C   0  0
   21.7940   -7.0540    0.0000 C   0  0
   22.5080   -7.4660    0.0000 C   0  0
   23.2230   -7.0540    0.0000 C   0  0
   23.9380   -7.4660    0.0000 C   0  0
   24.6520   -7.0540    0.0000 C   0  0
   25.3660   -7.4660    0.0000 C   0  0
   26.0810   -7.0540    0.0000 C   0  0
   26.7950   -7.4660    0.0000 C   0  0
   26.7950   -8.2910    0.0000 O   0  0
   41.0850   -7.4660    0.0000 C   0  0
   40.3700   -7.0540    0.0000 C   0  0
   39.6560   -7.4660    0.0000 C   0  0
   38.9410   -7.0540    0.0000 C   0  0
   38.2270   -7.4660    0.0000 C   0  0
   37.5120   -7.0540    0.0000 C   0  0
   36.7980   -7.4660    0.0000 C   0  0
   36.0840   -7.0540    0.0000 C   0  0
   35.3690   -7.4660    0.0000 C   0  0
   34.6540   -7.0540    0.0000 C   0  0
   33.9400   -7.4660    0.0000 C   0  0
   33.2260   -7.0540    0.0000 C   0  0
   32.5110   -7.4660    0.0000 C   0  0
   31.7970   -7.0540    0.0000 C   0  0
   31.0820   -7.4660    0.0000 C   0  0
   30.3680   -7.0540    0.0000 C   0  0
   30.3680   -6.2280    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP3(16:0/16:0)

> <Source_Id>
HMDB10147

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16802

> <Molecular_Formula>
C41H82O22P4

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.424828

$$$$

  SciTegic01210910592D

 67 67  0  0  1  0            999 V2000
   51.0870  -10.9660    0.0000 C   0  0  1  0  0  0
   50.3730  -10.5540    0.0000 C   0  0
   49.6580  -10.9660    0.0000 C   0  0
   49.6580  -11.7910    0.0000 C   0  0
   50.3730  -12.2040    0.0000 C   0  0  2  0  0  0
   51.0870  -11.7910    0.0000 C   0  0
   51.8020  -10.5540    0.0000 O   0  0
   50.3730   -9.7290    0.0000 O   0  0
   50.3730  -13.0290    0.0000 O   0  0
   48.9440  -12.2040    0.0000 O   0  0
   48.9440  -10.5540    0.0000 O   0  0
   51.8020  -12.2040    0.0000 O   0  0
   52.5160   -8.4910    0.0000 C   0  0
   52.5160   -7.6660    0.0000 C   0  0  1  0  0  0
   51.8020   -7.2540    0.0000 C   0  0
   51.8020   -8.9040    0.0000 O   0  0
   51.0870   -7.6660    0.0000 O   0  0
   51.8020   -9.7290    0.0000 P   0  0
   52.6270   -9.7290    0.0000 O   0  0
   50.9770   -9.7290    0.0000 O   0  0
   53.2310   -7.2540    0.0000 O   0  0
   49.6580  -13.4410    0.0000 P   0  0
   49.2460  -12.7270    0.0000 O   0  0
   50.0710  -14.1560    0.0000 O   0  0
   48.9440  -13.8540    0.0000 O   0  0
   48.2300  -11.7910    0.0000 P   0  0
   48.6420  -11.0770    0.0000 O   0  0
   47.8170  -12.5060    0.0000 O   0  0
   47.5150  -11.3790    0.0000 O   0  0
   48.9440   -9.7290    0.0000 P   0  0
   49.7690   -9.7290    0.0000 O   0  0
   48.1190   -9.7290    0.0000 O   0  0
   48.9440   -8.9040    0.0000 O   0  0
   39.6560   -7.6660    0.0000 C   0  0
   40.3700   -7.2540    0.0000 C   0  0
   41.0850   -7.6660    0.0000 C   0  0
   41.7990   -7.2540    0.0000 C   0  0
   42.5140   -7.6660    0.0000 C   0  0
   43.2280   -7.2540    0.0000 C   0  0
   43.9430   -7.6660    0.0000 C   0  0
   44.6570   -7.2540    0.0000 C   0  0
   45.3720   -7.6660    0.0000 C   0  0
   46.0860   -7.2540    0.0000 C   0  0
   46.8000   -7.6660    0.0000 C   0  0
   47.5150   -7.2540    0.0000 C   0  0
   48.2300   -7.6660    0.0000 C   0  0
   48.9440   -7.2540    0.0000 C   0  0
   49.6580   -7.6660    0.0000 C   0  0
   50.3730   -7.2540    0.0000 C   0  0
   50.3730   -6.4290    0.0000 O   0  0
   58.2320   -3.5410    0.0000 C   0  0
   58.9460   -3.9540    0.0000 C   0  0
   58.9460   -4.7790    0.0000 C   0  0
   59.6610   -5.1910    0.0000 C   0  0
   59.6610   -6.0160    0.0000 C   0  0
   60.3760   -6.4290    0.0000 C   0  0
   60.3760   -7.2540    0.0000 C   0  0
   59.6610   -7.6660    0.0000 C   0  0
   58.9460   -7.2540    0.0000 C   0  0
   58.2320   -7.6660    0.0000 C   0  0
   57.5180   -7.2540    0.0000 C   0  0
   56.8030   -7.6660    0.0000 C   0  0
   56.0890   -7.2540    0.0000 C   0  0
   55.3740   -7.6660    0.0000 C   0  0
   54.6600   -7.2540    0.0000 C   0  0
   53.9450   -7.6660    0.0000 C   0  0
   53.9450   -8.4910    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 66  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
PIP3(16:0/16:1(9Z))

> <Source_Id>
HMDB10148

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(16:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16803

> <Molecular_Formula>
C41H80O22P4

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.409178

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   51.1400  -10.9620    0.0000 C   0  0  1  0  0  0
   50.4260  -10.5500    0.0000 C   0  0
   49.7110  -10.9620    0.0000 C   0  0
   49.7110  -11.7870    0.0000 C   0  0
   50.4260  -12.2000    0.0000 C   0  0  2  0  0  0
   51.1400  -11.7870    0.0000 C   0  0
   51.8540  -10.5500    0.0000 O   0  0
   50.4260   -9.7250    0.0000 O   0  0
   50.4260  -13.0250    0.0000 O   0  0
   48.9970  -12.2000    0.0000 O   0  0
   48.9970  -10.5500    0.0000 O   0  0
   51.8540  -12.2000    0.0000 O   0  0
   52.5690   -8.4870    0.0000 C   0  0
   52.5690   -7.6620    0.0000 C   0  0  1  0  0  0
   51.8540   -7.2500    0.0000 C   0  0
   51.8540   -8.9000    0.0000 O   0  0
   51.1400   -7.6620    0.0000 O   0  0
   51.8540   -9.7250    0.0000 P   0  0
   52.6800   -9.7250    0.0000 O   0  0
   51.0300   -9.7250    0.0000 O   0  0
   53.2840   -7.2500    0.0000 O   0  0
   49.7110  -13.4370    0.0000 P   0  0
   49.2990  -12.7230    0.0000 O   0  0
   50.1240  -14.1520    0.0000 O   0  0
   48.9970  -13.8500    0.0000 O   0  0
   48.2820  -11.7870    0.0000 P   0  0
   48.6950  -11.0730    0.0000 O   0  0
   47.8700  -12.5020    0.0000 O   0  0
   47.5680  -11.3750    0.0000 O   0  0
   48.9970   -9.7250    0.0000 P   0  0
   49.8220   -9.7250    0.0000 O   0  0
   48.1720   -9.7250    0.0000 O   0  0
   48.9970   -8.9000    0.0000 O   0  0
   39.7080   -7.6620    0.0000 C   0  0
   40.4230   -7.2500    0.0000 C   0  0
   41.1370   -7.6620    0.0000 C   0  0
   41.8520   -7.2500    0.0000 C   0  0
   42.5660   -7.6620    0.0000 C   0  0
   43.2810   -7.2500    0.0000 C   0  0
   43.9950   -7.6620    0.0000 C   0  0
   44.7100   -7.2500    0.0000 C   0  0
   45.4240   -7.6620    0.0000 C   0  0
   46.1390   -7.2500    0.0000 C   0  0
   46.8530   -7.6620    0.0000 C   0  0
   47.5680   -7.2500    0.0000 C   0  0
   48.2820   -7.6620    0.0000 C   0  0
   48.9970   -7.2500    0.0000 C   0  0
   49.7110   -7.6620    0.0000 C   0  0
   50.4260   -7.2500    0.0000 C   0  0
   50.4260   -6.4250    0.0000 O   0  0
   59.7140   -3.5370    0.0000 C   0  0
   60.4280   -3.9500    0.0000 C   0  0
   60.4280   -4.7750    0.0000 C   0  0
   61.1430   -5.1870    0.0000 C   0  0
   61.1430   -6.0120    0.0000 C   0  0
   61.8570   -6.4250    0.0000 C   0  0
   61.8570   -7.2500    0.0000 C   0  0
   61.1430   -7.6620    0.0000 C   0  0
   60.4280   -7.2500    0.0000 C   0  0
   59.7140   -7.6620    0.0000 C   0  0
   58.9990   -7.2500    0.0000 C   0  0
   58.2850   -7.6620    0.0000 C   0  0
   57.5700   -7.2500    0.0000 C   0  0
   56.8560   -7.6620    0.0000 C   0  0
   56.1410   -7.2500    0.0000 C   0  0
   55.4270   -7.6620    0.0000 C   0  0
   54.7120   -7.2500    0.0000 C   0  0
   53.9980   -7.6620    0.0000 C   0  0
   53.9980   -8.4870    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP3(16:0/18:1(11Z))

> <Source_Id>
HMDB10149

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16804

> <Molecular_Formula>
C43H84O22P4

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1076.440478

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   50.9160  -10.8210    0.0000 C   0  0  1  0  0  0
   50.2010  -10.4080    0.0000 C   0  0
   49.4860  -10.8210    0.0000 C   0  0
   49.4860  -11.6460    0.0000 C   0  0
   50.2010  -12.0580    0.0000 C   0  0  2  0  0  0
   50.9160  -11.6460    0.0000 C   0  0
   51.6300  -10.4080    0.0000 O   0  0
   50.2010   -9.5830    0.0000 O   0  0
   50.2010  -12.8830    0.0000 O   0  0
   48.7720  -12.0580    0.0000 O   0  0
   48.7720  -10.4080    0.0000 O   0  0
   51.6300  -12.0580    0.0000 O   0  0
   52.3440   -8.3460    0.0000 C   0  0
   52.3440   -7.5210    0.0000 C   0  0  1  0  0  0
   51.6300   -7.1080    0.0000 C   0  0
   51.6300   -8.7580    0.0000 O   0  0
   50.9160   -7.5210    0.0000 O   0  0
   51.6300   -9.5830    0.0000 P   0  0
   52.4550   -9.5830    0.0000 O   0  0
   50.8050   -9.5830    0.0000 O   0  0
   53.0590   -7.1080    0.0000 O   0  0
   49.4860  -13.2960    0.0000 P   0  0
   49.0740  -12.5810    0.0000 O   0  0
   49.8990  -14.0100    0.0000 O   0  0
   48.7720  -13.7080    0.0000 O   0  0
   48.0580  -11.6460    0.0000 P   0  0
   48.4700  -10.9310    0.0000 O   0  0
   47.6450  -12.3600    0.0000 O   0  0
   47.3430  -11.2330    0.0000 O   0  0
   48.7720   -9.5830    0.0000 P   0  0
   49.5970   -9.5830    0.0000 O   0  0
   47.9470   -9.5830    0.0000 O   0  0
   48.7720   -8.7580    0.0000 O   0  0
   39.4840   -7.5210    0.0000 C   0  0
   40.1980   -7.1080    0.0000 C   0  0
   40.9130   -7.5210    0.0000 C   0  0
   41.6270   -7.1080    0.0000 C   0  0
   42.3420   -7.5210    0.0000 C   0  0
   43.0560   -7.1080    0.0000 C   0  0
   43.7710   -7.5210    0.0000 C   0  0
   44.4850   -7.1080    0.0000 C   0  0
   45.2000   -7.5210    0.0000 C   0  0
   45.9140   -7.1080    0.0000 C   0  0
   46.6290   -7.5210    0.0000 C   0  0
   47.3430   -7.1080    0.0000 C   0  0
   48.0580   -7.5210    0.0000 C   0  0
   48.7720   -7.1080    0.0000 C   0  0
   49.4860   -7.5210    0.0000 C   0  0
   50.2010   -7.1080    0.0000 C   0  0
   50.2010   -6.2830    0.0000 O   0  0
   57.3460   -2.1580    0.0000 C   0  0
   58.0600   -2.5710    0.0000 C   0  0
   58.0600   -3.3960    0.0000 C   0  0
   58.7750   -3.8080    0.0000 C   0  0
   58.7750   -4.6330    0.0000 C   0  0
   59.4890   -5.0460    0.0000 C   0  0
   59.4890   -5.8710    0.0000 C   0  0
   60.2040   -6.2830    0.0000 C   0  0
   60.2040   -7.1080    0.0000 C   0  0
   59.4890   -7.5210    0.0000 C   0  0
   58.7750   -7.1080    0.0000 C   0  0
   58.0600   -7.5210    0.0000 C   0  0
   57.3460   -7.1080    0.0000 C   0  0
   56.6310   -7.5210    0.0000 C   0  0
   55.9170   -7.1080    0.0000 C   0  0
   55.2020   -7.5210    0.0000 C   0  0
   54.4880   -7.1080    0.0000 C   0  0
   53.7730   -7.5210    0.0000 C   0  0
   53.7730   -8.3460    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 49  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP3(16:0/18:1(9Z))

> <Source_Id>
HMDB10150

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16805

> <Molecular_Formula>
C43H84O22P4

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1076.440478

$$$$

  SciTegic01210910592D

 69 69  0  0  1  0            999 V2000
   53.1940  -10.9220    0.0000 C   0  0  1  0  0  0
   52.4790  -10.5090    0.0000 C   0  0
   51.7650  -10.9220    0.0000 C   0  0
   51.7650  -11.7470    0.0000 C   0  0
   52.4790  -12.1590    0.0000 C   0  0  2  0  0  0
   53.1940  -11.7470    0.0000 C   0  0
   53.9080  -10.5090    0.0000 O   0  0
   52.4790   -9.6840    0.0000 O   0  0
   52.4790  -12.9840    0.0000 O   0  0
   51.0500  -12.1590    0.0000 O   0  0
   51.0500  -10.5090    0.0000 O   0  0
   53.9080  -12.1590    0.0000 O   0  0
   54.6230   -8.4470    0.0000 C   0  0
   54.6230   -7.6220    0.0000 C   0  0  1  0  0  0
   53.9080   -7.2090    0.0000 C   0  0
   53.9080   -8.8590    0.0000 O   0  0
   53.1940   -7.6220    0.0000 O   0  0
   53.9080   -9.6840    0.0000 P   0  0
   54.7330   -9.6840    0.0000 O   0  0
   53.0830   -9.6840    0.0000 O   0  0
   55.3370   -7.2090    0.0000 O   0  0
   51.7650  -13.3970    0.0000 P   0  0
   51.3520  -12.6820    0.0000 O   0  0
   52.1770  -14.1110    0.0000 O   0  0
   51.0500  -13.8090    0.0000 O   0  0
   50.3360  -11.7470    0.0000 P   0  0
   50.7480  -11.0320    0.0000 O   0  0
   49.9240  -12.4610    0.0000 O   0  0
   49.6220  -11.3340    0.0000 O   0  0
   51.0500   -9.6840    0.0000 P   0  0
   51.8760   -9.6840    0.0000 O   0  0
   50.2260   -9.6840    0.0000 O   0  0
   51.0500   -8.8590    0.0000 O   0  0
   40.3330   -7.6220    0.0000 C   0  0
   41.0480   -7.2090    0.0000 C   0  0
   41.7620   -7.6220    0.0000 C   0  0
   42.4770   -7.2090    0.0000 C   0  0
   43.1910   -7.6220    0.0000 C   0  0
   43.9060   -7.2090    0.0000 C   0  0
   44.6200   -7.6220    0.0000 C   0  0
   45.3350   -7.2090    0.0000 C   0  0
   46.0490   -7.6220    0.0000 C   0  0
   46.7640   -7.2090    0.0000 C   0  0
   47.4780   -7.6220    0.0000 C   0  0
   48.1930   -7.2090    0.0000 C   0  0
   48.9070   -7.6220    0.0000 C   0  0
   49.6220   -7.2090    0.0000 C   0  0
   50.3360   -7.6220    0.0000 C   0  0
   51.0500   -7.2090    0.0000 C   0  0
   51.7650   -7.6220    0.0000 C   0  0
   52.4790   -7.2090    0.0000 C   0  0
   52.4790   -6.3840    0.0000 O   0  0
   60.3390   -3.4970    0.0000 C   0  0
   61.0530   -3.9090    0.0000 C   0  0
   61.0530   -4.7340    0.0000 C   0  0
   61.7680   -5.1470    0.0000 C   0  0
   61.7680   -5.9720    0.0000 C   0  0
   62.4820   -6.3840    0.0000 C   0  0
   62.4820   -7.2090    0.0000 C   0  0
   61.7680   -7.6220    0.0000 C   0  0
   61.0530   -7.2090    0.0000 C   0  0
   60.3390   -7.6220    0.0000 C   0  0
   59.6240   -7.2090    0.0000 C   0  0
   58.9100   -7.6220    0.0000 C   0  0
   58.1950   -7.2090    0.0000 C   0  0
   57.4810   -7.6220    0.0000 C   0  0
   56.7660   -7.2090    0.0000 C   0  0
   56.0520   -7.6220    0.0000 C   0  0
   56.0520   -8.4470    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 68  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
PIP3(18:0/16:1(9Z))

> <Source_Id>
HMDB10151

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16806

> <Molecular_Formula>
C43H84O22P4

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1076.440478

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   53.2660  -10.9190    0.0000 C   0  0  1  0  0  0
   52.5520  -10.5060    0.0000 C   0  0
   51.8370  -10.9190    0.0000 C   0  0
   51.8370  -11.7440    0.0000 C   0  0
   52.5520  -12.1560    0.0000 C   0  0  2  0  0  0
   53.2660  -11.7440    0.0000 C   0  0
   53.9800  -10.5060    0.0000 O   0  0
   52.5520   -9.6820    0.0000 O   0  0
   52.5520  -12.9820    0.0000 O   0  0
   51.1230  -12.1560    0.0000 O   0  0
   51.1230  -10.5060    0.0000 O   0  0
   53.9800  -12.1560    0.0000 O   0  0
   54.6950   -8.4440    0.0000 C   0  0
   54.6950   -7.6190    0.0000 C   0  0  1  0  0  0
   53.9800   -7.2060    0.0000 C   0  0
   53.9800   -8.8560    0.0000 O   0  0
   53.2660   -7.6190    0.0000 O   0  0
   53.9800   -9.6820    0.0000 P   0  0
   54.8050   -9.6820    0.0000 O   0  0
   53.1550   -9.6820    0.0000 O   0  0
   55.4090   -7.2060    0.0000 O   0  0
   51.8370  -13.3940    0.0000 P   0  0
   51.4240  -12.6800    0.0000 O   0  0
   52.2500  -14.1080    0.0000 O   0  0
   51.1230  -13.8060    0.0000 O   0  0
   50.4080  -11.7440    0.0000 P   0  0
   50.8210  -11.0300    0.0000 O   0  0
   49.9960  -12.4580    0.0000 O   0  0
   49.6940  -11.3320    0.0000 O   0  0
   51.1230   -9.6820    0.0000 P   0  0
   51.9480   -9.6820    0.0000 O   0  0
   50.2980   -9.6820    0.0000 O   0  0
   51.1230   -8.8560    0.0000 O   0  0
   40.4060   -7.6190    0.0000 C   0  0
   41.1200   -7.2060    0.0000 C   0  0
   41.8340   -7.6190    0.0000 C   0  0
   42.5490   -7.2060    0.0000 C   0  0
   43.2630   -7.6190    0.0000 C   0  0
   43.9780   -7.2060    0.0000 C   0  0
   44.6920   -7.6190    0.0000 C   0  0
   45.4070   -7.2060    0.0000 C   0  0
   46.1210   -7.6190    0.0000 C   0  0
   46.8360   -7.2060    0.0000 C   0  0
   47.5500   -7.6190    0.0000 C   0  0
   48.2650   -7.2060    0.0000 C   0  0
   48.9790   -7.6190    0.0000 C   0  0
   49.6940   -7.2060    0.0000 C   0  0
   50.4080   -7.6190    0.0000 C   0  0
   51.1230   -7.2060    0.0000 C   0  0
   51.8370   -7.6190    0.0000 C   0  0
   52.5520   -7.2060    0.0000 C   0  0
   52.5520   -6.3820    0.0000 O   0  0
   61.8400   -3.4940    0.0000 C   0  0
   62.5540   -3.9060    0.0000 C   0  0
   62.5540   -4.7320    0.0000 C   0  0
   63.2690   -5.1440    0.0000 C   0  0
   63.2690   -5.9690    0.0000 C   0  0
   63.9830   -6.3820    0.0000 C   0  0
   63.9830   -7.2060    0.0000 C   0  0
   63.2690   -7.6190    0.0000 C   0  0
   62.5540   -7.2060    0.0000 C   0  0
   61.8400   -7.6190    0.0000 C   0  0
   61.1250   -7.2060    0.0000 C   0  0
   60.4110   -7.6190    0.0000 C   0  0
   59.6960   -7.2060    0.0000 C   0  0
   58.9820   -7.6190    0.0000 C   0  0
   58.2670   -7.2060    0.0000 C   0  0
   57.5530   -7.6190    0.0000 C   0  0
   56.8380   -7.2060    0.0000 C   0  0
   56.1240   -7.6190    0.0000 C   0  0
   56.1240   -8.4440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 70  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
PIP3(18:0/18:1(11Z))

> <Source_Id>
HMDB10152

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16807

> <Molecular_Formula>
C45H88O22P4

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1104.471778

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   53.0480  -10.7820    0.0000 C   0  0  1  0  0  0
   52.3330  -10.3690    0.0000 C   0  0
   51.6190  -10.7820    0.0000 C   0  0
   51.6190  -11.6060    0.0000 C   0  0
   52.3330  -12.0190    0.0000 C   0  0  2  0  0  0
   53.0480  -11.6060    0.0000 C   0  0
   53.7620  -10.3690    0.0000 O   0  0
   52.3330   -9.5440    0.0000 O   0  0
   52.3330  -12.8440    0.0000 O   0  0
   50.9040  -12.0190    0.0000 O   0  0
   50.9040  -10.3690    0.0000 O   0  0
   53.7620  -12.0190    0.0000 O   0  0
   54.4770   -8.3060    0.0000 C   0  0
   54.4770   -7.4820    0.0000 C   0  0  1  0  0  0
   53.7620   -7.0690    0.0000 C   0  0
   53.7620   -8.7190    0.0000 O   0  0
   53.0480   -7.4820    0.0000 O   0  0
   53.7620   -9.5440    0.0000 P   0  0
   54.5870   -9.5440    0.0000 O   0  0
   52.9370   -9.5440    0.0000 O   0  0
   55.1910   -7.0690    0.0000 O   0  0
   51.6190  -13.2560    0.0000 P   0  0
   51.2060  -12.5420    0.0000 O   0  0
   52.0310  -13.9710    0.0000 O   0  0
   50.9040  -13.6690    0.0000 O   0  0
   50.1900  -11.6060    0.0000 P   0  0
   50.6020  -10.8920    0.0000 O   0  0
   49.7770  -12.3210    0.0000 O   0  0
   49.4750  -11.1940    0.0000 O   0  0
   50.9040   -9.5440    0.0000 P   0  0
   51.7290   -9.5440    0.0000 O   0  0
   50.0790   -9.5440    0.0000 O   0  0
   50.9040   -8.7190    0.0000 O   0  0
   40.1870   -7.4820    0.0000 C   0  0
   40.9020   -7.0690    0.0000 C   0  0
   41.6160   -7.4820    0.0000 C   0  0
   42.3310   -7.0690    0.0000 C   0  0
   43.0450   -7.4820    0.0000 C   0  0
   43.7600   -7.0690    0.0000 C   0  0
   44.4740   -7.4820    0.0000 C   0  0
   45.1880   -7.0690    0.0000 C   0  0
   45.9030   -7.4820    0.0000 C   0  0
   46.6170   -7.0690    0.0000 C   0  0
   47.3320   -7.4820    0.0000 C   0  0
   48.0460   -7.0690    0.0000 C   0  0
   48.7610   -7.4820    0.0000 C   0  0
   49.4750   -7.0690    0.0000 C   0  0
   50.1900   -7.4820    0.0000 C   0  0
   50.9040   -7.0690    0.0000 C   0  0
   51.6190   -7.4820    0.0000 C   0  0
   52.3330   -7.0690    0.0000 C   0  0
   52.3330   -6.2440    0.0000 O   0  0
   59.4780   -2.1190    0.0000 C   0  0
   60.1920   -2.5320    0.0000 C   0  0
   60.1920   -3.3560    0.0000 C   0  0
   60.9070   -3.7690    0.0000 C   0  0
   60.9070   -4.5940    0.0000 C   0  0
   61.6210   -5.0060    0.0000 C   0  0
   61.6210   -5.8320    0.0000 C   0  0
   62.3360   -6.2440    0.0000 C   0  0
   62.3360   -7.0690    0.0000 C   0  0
   61.6210   -7.4820    0.0000 C   0  0
   60.9070   -7.0690    0.0000 C   0  0
   60.1920   -7.4820    0.0000 C   0  0
   59.4780   -7.0690    0.0000 C   0  0
   58.7630   -7.4820    0.0000 C   0  0
   58.0490   -7.0690    0.0000 C   0  0
   57.3340   -7.4820    0.0000 C   0  0
   56.6200   -7.0690    0.0000 C   0  0
   55.9060   -7.4820    0.0000 C   0  0
   55.9060   -8.3060    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 70  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
PIP3(18:0/18:1(9Z))

> <Source_Id>
HMDB10153

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16808

> <Molecular_Formula>
C45H88O22P4

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1104.471778

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   42.1320  -11.1200    0.0000 C   0  0  1  0  0  0
   41.4180  -10.7070    0.0000 C   0  0
   40.7030  -11.1200    0.0000 C   0  0
   40.7030  -11.9440    0.0000 C   0  0
   41.4180  -12.3570    0.0000 C   0  0  2  0  0  0
   42.1320  -11.9440    0.0000 C   0  0
   42.8470  -10.7070    0.0000 O   0  0
   41.4180   -9.8820    0.0000 O   0  0
   41.4180  -13.1820    0.0000 O   0  0
   39.9890  -12.3570    0.0000 O   0  0
   39.9890  -10.7070    0.0000 O   0  0
   42.8470  -12.3570    0.0000 O   0  0
   43.5610   -8.6440    0.0000 C   0  0
   43.5610   -7.8200    0.0000 C   0  0  1  0  0  0
   42.8470   -7.4070    0.0000 C   0  0
   42.8470   -9.0570    0.0000 O   0  0
   42.1320   -7.8200    0.0000 O   0  0
   42.8470   -9.8820    0.0000 P   0  0
   43.6720   -9.8820    0.0000 O   0  0
   42.0220   -9.8820    0.0000 O   0  0
   44.2760   -7.4070    0.0000 O   0  0
   40.7030  -13.5940    0.0000 P   0  0
   40.2910  -12.8800    0.0000 O   0  0
   41.1160  -14.3090    0.0000 O   0  0
   39.9890  -14.0070    0.0000 O   0  0
   39.2740  -11.9440    0.0000 P   0  0
   39.6870  -11.2300    0.0000 O   0  0
   38.8620  -12.6590    0.0000 O   0  0
   38.5600  -11.5320    0.0000 O   0  0
   39.9890   -9.8820    0.0000 P   0  0
   40.8140   -9.8820    0.0000 O   0  0
   39.1640   -9.8820    0.0000 O   0  0
   39.9890   -9.0570    0.0000 O   0  0
   35.7020  -11.5320    0.0000 C   0  0
   34.9870  -11.1200    0.0000 C   0  0
   34.9870  -10.2940    0.0000 C   0  0
   34.2730   -9.8820    0.0000 C   0  0
   34.2730   -9.0570    0.0000 C   0  0
   33.5580   -8.6440    0.0000 C   0  0
   33.5580   -7.8200    0.0000 C   0  0
   34.2730   -7.4070    0.0000 C   0  0
   34.9870   -7.8200    0.0000 C   0  0
   35.7020   -7.4070    0.0000 C   0  0
   36.4160   -7.8200    0.0000 C   0  0
   37.1310   -7.4070    0.0000 C   0  0
   37.8450   -7.8200    0.0000 C   0  0
   38.5600   -7.4070    0.0000 C   0  0
   39.2740   -7.8200    0.0000 C   0  0
   39.9890   -7.4070    0.0000 C   0  0
   40.7030   -7.8200    0.0000 C   0  0
   41.4180   -7.4070    0.0000 C   0  0
   41.4180   -6.5820    0.0000 O   0  0
   50.7060   -3.6940    0.0000 C   0  0
   51.4200   -4.1070    0.0000 C   0  0
   51.4200   -4.9320    0.0000 C   0  0
   52.1350   -5.3440    0.0000 C   0  0
   52.1350   -6.1700    0.0000 C   0  0
   52.8490   -6.5820    0.0000 C   0  0
   52.8490   -7.4070    0.0000 C   0  0
   52.1350   -7.8200    0.0000 C   0  0
   51.4200   -7.4070    0.0000 C   0  0
   50.7060   -7.8200    0.0000 C   0  0
   49.9910   -7.4070    0.0000 C   0  0
   49.2770   -7.8200    0.0000 C   0  0
   48.5620   -7.4070    0.0000 C   0  0
   47.8480   -7.8200    0.0000 C   0  0
   47.1330   -7.4070    0.0000 C   0  0
   46.4190   -7.8200    0.0000 C   0  0
   45.7040   -7.4070    0.0000 C   0  0
   44.9900   -7.8200    0.0000 C   0  0
   44.9900   -8.6440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 70  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
PIP3(18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10154

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16809

> <Molecular_Formula>
C45H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1102.456128

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   41.9140  -10.9820    0.0000 C   0  0  1  0  0  0
   41.1990  -10.5700    0.0000 C   0  0
   40.4850  -10.9820    0.0000 C   0  0
   40.4850  -11.8070    0.0000 C   0  0
   41.1990  -12.2200    0.0000 C   0  0  2  0  0  0
   41.9140  -11.8070    0.0000 C   0  0
   42.6280  -10.5700    0.0000 O   0  0
   41.1990   -9.7440    0.0000 O   0  0
   41.1990  -13.0440    0.0000 O   0  0
   39.7700  -12.2200    0.0000 O   0  0
   39.7700  -10.5700    0.0000 O   0  0
   42.6280  -12.2200    0.0000 O   0  0
   43.3430   -8.5070    0.0000 C   0  0
   43.3430   -7.6820    0.0000 C   0  0  1  0  0  0
   42.6280   -7.2700    0.0000 C   0  0
   42.6280   -8.9200    0.0000 O   0  0
   41.9140   -7.6820    0.0000 O   0  0
   42.6280   -9.7440    0.0000 P   0  0
   43.4530   -9.7440    0.0000 O   0  0
   41.8030   -9.7440    0.0000 O   0  0
   44.0570   -7.2700    0.0000 O   0  0
   40.4850  -13.4570    0.0000 P   0  0
   40.0720  -12.7420    0.0000 O   0  0
   40.8970  -14.1720    0.0000 O   0  0
   39.7700  -13.8700    0.0000 O   0  0
   39.0560  -11.8070    0.0000 P   0  0
   39.4680  -11.0920    0.0000 O   0  0
   38.6430  -12.5220    0.0000 O   0  0
   38.3420  -11.3940    0.0000 O   0  0
   39.7700   -9.7440    0.0000 P   0  0
   40.5950   -9.7440    0.0000 O   0  0
   38.9450   -9.7440    0.0000 O   0  0
   39.7700   -8.9200    0.0000 O   0  0
   35.4840  -11.3940    0.0000 C   0  0
   34.7690  -10.9820    0.0000 C   0  0
   34.7690  -10.1570    0.0000 C   0  0
   34.0550   -9.7440    0.0000 C   0  0
   34.0550   -8.9200    0.0000 C   0  0
   33.3400   -8.5070    0.0000 C   0  0
   33.3400   -7.6820    0.0000 C   0  0
   34.0550   -7.2700    0.0000 C   0  0
   34.7690   -7.6820    0.0000 C   0  0
   35.4840   -7.2700    0.0000 C   0  0
   36.1980   -7.6820    0.0000 C   0  0
   36.9120   -7.2700    0.0000 C   0  0
   37.6270   -7.6820    0.0000 C   0  0
   38.3420   -7.2700    0.0000 C   0  0
   39.0560   -7.6820    0.0000 C   0  0
   39.7700   -7.2700    0.0000 C   0  0
   40.4850   -7.6820    0.0000 C   0  0
   41.1990   -7.2700    0.0000 C   0  0
   41.1990   -6.4440    0.0000 O   0  0
   48.3440   -2.3200    0.0000 C   0  0
   49.0580   -2.7320    0.0000 C   0  0
   49.0580   -3.5570    0.0000 C   0  0
   49.7730   -3.9700    0.0000 C   0  0
   49.7730   -4.7940    0.0000 C   0  0
   50.4880   -5.2070    0.0000 C   0  0
   50.4880   -6.0320    0.0000 C   0  0
   51.2020   -6.4440    0.0000 C   0  0
   51.2020   -7.2700    0.0000 C   0  0
   50.4880   -7.6820    0.0000 C   0  0
   49.7730   -7.2700    0.0000 C   0  0
   49.0580   -7.6820    0.0000 C   0  0
   48.3440   -7.2700    0.0000 C   0  0
   47.6300   -7.6820    0.0000 C   0  0
   46.9150   -7.2700    0.0000 C   0  0
   46.2010   -7.6820    0.0000 C   0  0
   45.4860   -7.2700    0.0000 C   0  0
   44.7720   -7.6820    0.0000 C   0  0
   44.7720   -8.5070    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 70  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
PIP3(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10155

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

> <MMDid>
16810

> <Molecular_Formula>
C45H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1102.456128

$$$$

  SciTegic01210910592D

 73 73  0  0  1  0            999 V2000
   38.0370  -13.8150    0.0000 C   0  0  1  0  0  0
   37.3220  -13.4030    0.0000 C   0  0
   36.6080  -13.8150    0.0000 C   0  0
   36.6080  -14.6400    0.0000 C   0  0
   37.3220  -15.0530    0.0000 C   0  0  2  0  0  0
   38.0370  -14.6400    0.0000 C   0  0
   38.7510  -13.4030    0.0000 O   0  0
   37.3220  -12.5780    0.0000 O   0  0
   37.3220  -15.8780    0.0000 O   0  0
   35.8930  -15.0530    0.0000 O   0  0
   35.8930  -13.4030    0.0000 O   0  0
   38.7510  -15.0530    0.0000 O   0  0
   39.4660  -11.3400    0.0000 C   0  0
   39.4660  -10.5150    0.0000 C   0  0  1  0  0  0
   38.7510  -10.1030    0.0000 C   0  0
   38.7510  -11.7530    0.0000 O   0  0
   38.0370  -10.5150    0.0000 O   0  0
   38.7510  -12.5780    0.0000 P   0  0
   39.5760  -12.5780    0.0000 O   0  0
   37.9260  -12.5780    0.0000 O   0  0
   40.1800  -10.1030    0.0000 O   0  0
   36.6080  -16.2900    0.0000 P   0  0
   36.1950  -15.5760    0.0000 O   0  0
   37.0200  -17.0050    0.0000 O   0  0
   35.8930  -16.7030    0.0000 O   0  0
   35.1790  -14.6400    0.0000 P   0  0
   35.5910  -13.9260    0.0000 O   0  0
   34.7660  -15.3550    0.0000 O   0  0
   34.4640  -14.2280    0.0000 O   0  0
   35.8930  -12.5780    0.0000 P   0  0
   36.7180  -12.5780    0.0000 O   0  0
   35.0680  -12.5780    0.0000 O   0  0
   35.8930  -11.7530    0.0000 O   0  0
   31.6060  -14.2280    0.0000 C   0  0
   30.8920  -13.8150    0.0000 C   0  0
   30.8920  -12.9900    0.0000 C   0  0
   30.1770  -12.5780    0.0000 C   0  0
   30.1770  -11.7530    0.0000 C   0  0
   29.4630  -11.3400    0.0000 C   0  0
   29.4630  -10.5150    0.0000 C   0  0
   30.1770  -10.1030    0.0000 C   0  0
   30.8920  -10.5150    0.0000 C   0  0
   31.6060  -10.1030    0.0000 C   0  0
   32.3210  -10.5150    0.0000 C   0  0
   33.0350  -10.1030    0.0000 C   0  0
   33.7500  -10.5150    0.0000 C   0  0
   34.4640  -10.1030    0.0000 C   0  0
   35.1790  -10.5150    0.0000 C   0  0
   35.8930  -10.1030    0.0000 C   0  0
   36.6080  -10.5150    0.0000 C   0  0
   37.3220  -10.1030    0.0000 C   0  0
   37.3220   -9.2780    0.0000 O   0  0
   40.1800   -2.6780    0.0000 C   0  0
   40.8940   -3.0900    0.0000 C   0  0
   40.8940   -3.9150    0.0000 C   0  0
   41.6090   -4.3280    0.0000 C   0  0
   41.6090   -5.1530    0.0000 C   0  0
   42.3230   -5.5650    0.0000 C   0  0
   42.3230   -6.3900    0.0000 C   0  0
   43.0380   -6.8030    0.0000 C   0  0
   43.7520   -6.3900    0.0000 C   0  0
   44.4670   -6.8030    0.0000 C   0  0
   44.4670   -7.6280    0.0000 C   0  0
   45.1810   -8.0400    0.0000 C   0  0
   45.1810   -8.8650    0.0000 C   0  0
   44.4670   -9.2780    0.0000 C   0  0
   44.4670  -10.1030    0.0000 C   0  0
   43.7520  -10.5150    0.0000 C   0  0
   43.0380  -10.1030    0.0000 C   0  0
   42.3230  -10.5150    0.0000 C   0  0
   41.6090  -10.1030    0.0000 C   0  0
   40.8940  -10.5150    0.0000 C   0  0
   40.8940  -11.3400    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 72  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
PIP3(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10156

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

> <MMDid>
16811

> <Molecular_Formula>
C47H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1126.456128

$$$$

  SciTegic01210910592D

 73 73  0  0  1  0            999 V2000
   42.6650  -10.1920    0.0000 C   0  0  1  0  0  0
   41.9510   -9.7790    0.0000 C   0  0
   41.2360  -10.1920    0.0000 C   0  0
   41.2360  -11.0170    0.0000 C   0  0
   41.9510  -11.4290    0.0000 C   0  0  2  0  0  0
   42.6650  -11.0170    0.0000 C   0  0
   43.3800   -9.7790    0.0000 O   0  0
   41.9510   -8.9540    0.0000 O   0  0
   41.9510  -12.2540    0.0000 O   0  0
   40.5220  -11.4290    0.0000 O   0  0
   40.5220   -9.7790    0.0000 O   0  0
   43.3800  -11.4290    0.0000 O   0  0
   44.0940   -7.7170    0.0000 C   0  0
   44.0940   -6.8920    0.0000 C   0  0  1  0  0  0
   43.3800   -6.4790    0.0000 C   0  0
   43.3800   -8.1290    0.0000 O   0  0
   42.6650   -6.8920    0.0000 O   0  0
   43.3800   -8.9540    0.0000 P   0  0
   44.2050   -8.9540    0.0000 O   0  0
   42.5550   -8.9540    0.0000 O   0  0
   44.8090   -6.4790    0.0000 O   0  0
   41.2360  -12.6670    0.0000 P   0  0
   40.8240  -11.9520    0.0000 O   0  0
   41.6490  -13.3810    0.0000 O   0  0
   40.5220  -13.0790    0.0000 O   0  0
   39.8080  -11.0170    0.0000 P   0  0
   40.2200  -10.3020    0.0000 O   0  0
   39.3950  -11.7310    0.0000 O   0  0
   39.0930  -10.6040    0.0000 O   0  0
   40.5220   -8.9540    0.0000 P   0  0
   41.3470   -8.9540    0.0000 O   0  0
   39.6970   -8.9540    0.0000 O   0  0
   40.5220   -8.1290    0.0000 O   0  0
   44.0940   -5.2420    0.0000 C   0  0
   44.8090   -5.6540    0.0000 C   0  0
   45.5230   -5.2420    0.0000 C   0  0
   46.2380   -5.6540    0.0000 C   0  0
   46.9520   -5.2420    0.0000 C   0  0
   46.9520   -4.4170    0.0000 C   0  0
   47.6670   -4.0040    0.0000 C   0  0
   48.3810   -4.4170    0.0000 C   0  0
   49.0960   -4.0040    0.0000 C   0  0
   49.8100   -4.4170    0.0000 C   0  0
   49.8100   -5.2420    0.0000 C   0  0
   50.5250   -5.6540    0.0000 C   0  0
   50.5250   -6.4790    0.0000 C   0  0
   49.8100   -6.8920    0.0000 C   0  0
   49.0960   -6.4790    0.0000 C   0  0
   48.3810   -6.8920    0.0000 C   0  0
   47.6670   -6.4790    0.0000 C   0  0
   46.9520   -6.8920    0.0000 C   0  0
   46.2380   -6.4790    0.0000 C   0  0
   45.5230   -6.8920    0.0000 C   0  0
   45.5230   -7.7170    0.0000 O   0  0
   36.2350  -10.6040    0.0000 C   0  0
   35.5210  -10.1920    0.0000 C   0  0
   35.5210   -9.3670    0.0000 C   0  0
   34.8060   -8.9540    0.0000 C   0  0
   34.8060   -8.1290    0.0000 C   0  0
   34.0920   -7.7170    0.0000 C   0  0
   34.0920   -6.8920    0.0000 C   0  0
   34.8060   -6.4790    0.0000 C   0  0
   35.5210   -6.8920    0.0000 C   0  0
   36.2350   -6.4790    0.0000 C   0  0
   36.9500   -6.8920    0.0000 C   0  0
   37.6640   -6.4790    0.0000 C   0  0
   38.3790   -6.8920    0.0000 C   0  0
   39.0930   -6.4790    0.0000 C   0  0
   39.8080   -6.8920    0.0000 C   0  0
   40.5220   -6.4790    0.0000 C   0  0
   41.2360   -6.8920    0.0000 C   0  0
   41.9510   -6.4790    0.0000 C   0  0
   41.9510   -5.6540    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 72  1  0
 18 19  1  0
 18 20  2  0
 21 53  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
PIP3(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10157

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16812

> <Molecular_Formula>
C47H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1126.456128

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   39.4930  -11.2570    0.0000 C   0  0  1  0  0  0
   38.7780  -10.8440    0.0000 C   0  0
   38.0640  -11.2570    0.0000 C   0  0
   38.0640  -12.0820    0.0000 C   0  0
   38.7780  -12.4940    0.0000 C   0  0  2  0  0  0
   39.4930  -12.0820    0.0000 C   0  0
   40.2070  -10.8440    0.0000 O   0  0
   38.7780  -10.0200    0.0000 O   0  0
   38.7780  -13.3200    0.0000 O   0  0
   37.3490  -12.4940    0.0000 O   0  0
   37.3490  -10.8440    0.0000 O   0  0
   40.2070  -12.4940    0.0000 O   0  0
   40.9220   -8.7820    0.0000 C   0  0
   40.9220   -7.9570    0.0000 C   0  0  1  0  0  0
   40.2070   -7.5440    0.0000 C   0  0
   40.2070   -9.1940    0.0000 O   0  0
   39.4930   -7.9570    0.0000 O   0  0
   40.2070  -10.0200    0.0000 P   0  0
   41.0320  -10.0200    0.0000 O   0  0
   39.3820  -10.0200    0.0000 O   0  0
   41.6360   -7.5440    0.0000 O   0  0
   38.0640  -13.7320    0.0000 P   0  0
   37.6510  -13.0180    0.0000 O   0  0
   38.4760  -14.4460    0.0000 O   0  0
   37.3490  -14.1440    0.0000 O   0  0
   36.6350  -12.0820    0.0000 P   0  0
   37.0470  -11.3680    0.0000 O   0  0
   36.2220  -12.7960    0.0000 O   0  0
   35.9200  -11.6700    0.0000 O   0  0
   37.3490  -10.0200    0.0000 P   0  0
   38.1740  -10.0200    0.0000 O   0  0
   36.5240  -10.0200    0.0000 O   0  0
   37.3490   -9.1940    0.0000 O   0  0
   35.2060  -12.9070    0.0000 C   0  0
   34.4910  -12.4940    0.0000 C   0  0
   34.4910  -11.6700    0.0000 C   0  0
   33.7770  -11.2570    0.0000 C   0  0
   33.7770  -10.4320    0.0000 C   0  0
   33.0620  -10.0200    0.0000 C   0  0
   33.0620   -9.1940    0.0000 C   0  0
   32.3480   -8.7820    0.0000 C   0  0
   32.3480   -7.9570    0.0000 C   0  0
   33.0620   -7.5440    0.0000 C   0  0
   33.7770   -7.9570    0.0000 C   0  0
   34.4910   -7.5440    0.0000 C   0  0
   35.2060   -7.9570    0.0000 C   0  0
   35.9200   -7.5440    0.0000 C   0  0
   36.6350   -7.9570    0.0000 C   0  0
   37.3490   -7.5440    0.0000 C   0  0
   38.0640   -7.9570    0.0000 C   0  0
   38.7780   -7.5440    0.0000 C   0  0
   38.7780   -6.7200    0.0000 O   0  0
   48.0660   -3.8320    0.0000 C   0  0
   48.7810   -4.2440    0.0000 C   0  0
   48.7810   -5.0700    0.0000 C   0  0
   49.4950   -5.4820    0.0000 C   0  0
   49.4950   -6.3070    0.0000 C   0  0
   50.2100   -6.7200    0.0000 C   0  0
   50.2100   -7.5440    0.0000 C   0  0
   49.4950   -7.9570    0.0000 C   0  0
   48.7810   -7.5440    0.0000 C   0  0
   48.0660   -7.9570    0.0000 C   0  0
   47.3520   -7.5440    0.0000 C   0  0
   46.6370   -7.9570    0.0000 C   0  0
   45.9230   -7.5440    0.0000 C   0  0
   45.2080   -7.9570    0.0000 C   0  0
   44.4940   -7.5440    0.0000 C   0  0
   43.7790   -7.9570    0.0000 C   0  0
   43.0650   -7.5440    0.0000 C   0  0
   42.3500   -7.9570    0.0000 C   0  0
   42.3500   -8.7820    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 70  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
PIP3(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10158

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16813

> <Molecular_Formula>
C45H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1102.456128

$$$$

  SciTegic01210910592D

 71 71  0  0  1  0            999 V2000
   39.2740  -11.1200    0.0000 C   0  0  1  0  0  0
   38.5600  -10.7070    0.0000 C   0  0
   37.8450  -11.1200    0.0000 C   0  0
   37.8450  -11.9440    0.0000 C   0  0
   38.5600  -12.3570    0.0000 C   0  0  2  0  0  0
   39.2740  -11.9440    0.0000 C   0  0
   39.9890  -10.7070    0.0000 O   0  0
   38.5600   -9.8820    0.0000 O   0  0
   38.5600  -13.1820    0.0000 O   0  0
   37.1310  -12.3570    0.0000 O   0  0
   37.1310  -10.7070    0.0000 O   0  0
   39.9890  -12.3570    0.0000 O   0  0
   40.7030   -8.6440    0.0000 C   0  0
   40.7030   -7.8200    0.0000 C   0  0  1  0  0  0
   39.9890   -7.4070    0.0000 C   0  0
   39.9890   -9.0570    0.0000 O   0  0
   39.2740   -7.8200    0.0000 O   0  0
   39.9890   -9.8820    0.0000 P   0  0
   40.8140   -9.8820    0.0000 O   0  0
   39.1640   -9.8820    0.0000 O   0  0
   41.4180   -7.4070    0.0000 O   0  0
   37.8450  -13.5940    0.0000 P   0  0
   37.4330  -12.8800    0.0000 O   0  0
   38.2580  -14.3090    0.0000 O   0  0
   37.1310  -14.0070    0.0000 O   0  0
   36.4160  -11.9440    0.0000 P   0  0
   36.8290  -11.2300    0.0000 O   0  0
   36.0040  -12.6590    0.0000 O   0  0
   35.7020  -11.5320    0.0000 O   0  0
   37.1310   -9.8820    0.0000 P   0  0
   37.9560   -9.8820    0.0000 O   0  0
   36.3060   -9.8820    0.0000 O   0  0
   37.1310   -9.0570    0.0000 O   0  0
   34.9870  -12.7700    0.0000 C   0  0
   34.2730  -12.3570    0.0000 C   0  0
   34.2730  -11.5320    0.0000 C   0  0
   33.5580  -11.1200    0.0000 C   0  0
   33.5580  -10.2940    0.0000 C   0  0
   32.8440   -9.8820    0.0000 C   0  0
   32.8440   -9.0570    0.0000 C   0  0
   32.1300   -8.6440    0.0000 C   0  0
   32.1300   -7.8200    0.0000 C   0  0
   32.8440   -7.4070    0.0000 C   0  0
   33.5580   -7.8200    0.0000 C   0  0
   34.2730   -7.4070    0.0000 C   0  0
   34.9870   -7.8200    0.0000 C   0  0
   35.7020   -7.4070    0.0000 C   0  0
   36.4160   -7.8200    0.0000 C   0  0
   37.1310   -7.4070    0.0000 C   0  0
   37.8450   -7.8200    0.0000 C   0  0
   38.5600   -7.4070    0.0000 C   0  0
   38.5600   -6.5820    0.0000 O   0  0
   45.7040   -2.4570    0.0000 C   0  0
   46.4190   -2.8700    0.0000 C   0  0
   46.4190   -3.6940    0.0000 C   0  0
   47.1330   -4.1070    0.0000 C   0  0
   47.1330   -4.9320    0.0000 C   0  0
   47.8480   -5.3440    0.0000 C   0  0
   47.8480   -6.1700    0.0000 C   0  0
   48.5620   -6.5820    0.0000 C   0  0
   48.5620   -7.4070    0.0000 C   0  0
   47.8480   -7.8200    0.0000 C   0  0
   47.1330   -7.4070    0.0000 C   0  0
   46.4190   -7.8200    0.0000 C   0  0
   45.7040   -7.4070    0.0000 C   0  0
   44.9900   -7.8200    0.0000 C   0  0
   44.2760   -7.4070    0.0000 C   0  0
   43.5610   -7.8200    0.0000 C   0  0
   42.8470   -7.4070    0.0000 C   0  0
   42.1320   -7.8200    0.0000 C   0  0
   42.1320   -8.6440    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 70  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
PIP3(18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10159

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16814

> <Molecular_Formula>
C45H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1102.456128

$$$$

  SciTegic01210910592D

 73 73  0  0  1  0            999 V2000
   38.5230  -10.6490    0.0000 C   0  0  1  0  0  0
   37.8090  -10.2360    0.0000 C   0  0
   37.0940  -10.6490    0.0000 C   0  0
   37.0940  -11.4740    0.0000 C   0  0
   37.8090  -11.8860    0.0000 C   0  0  2  0  0  0
   38.5230  -11.4740    0.0000 C   0  0
   39.2380  -10.2360    0.0000 O   0  0
   37.8090   -9.4110    0.0000 O   0  0
   37.8090  -12.7110    0.0000 O   0  0
   36.3800  -11.8860    0.0000 O   0  0
   36.3800  -10.2360    0.0000 O   0  0
   39.2380  -11.8860    0.0000 O   0  0
   39.9520   -8.1740    0.0000 C   0  0
   39.9520   -7.3490    0.0000 C   0  0  1  0  0  0
   39.2380   -6.9360    0.0000 C   0  0
   39.2380   -8.5860    0.0000 O   0  0
   38.5230   -7.3490    0.0000 O   0  0
   39.2380   -9.4110    0.0000 P   0  0
   40.0630   -9.4110    0.0000 O   0  0
   38.4130   -9.4110    0.0000 O   0  0
   40.6670   -6.9360    0.0000 O   0  0
   37.0940  -13.1240    0.0000 P   0  0
   36.6820  -12.4090    0.0000 O   0  0
   37.5070  -13.8380    0.0000 O   0  0
   36.3800  -13.5360    0.0000 O   0  0
   35.6660  -11.4740    0.0000 P   0  0
   36.0780  -10.7590    0.0000 O   0  0
   35.2530  -12.1880    0.0000 O   0  0
   34.9510  -11.0610    0.0000 O   0  0
   36.3800   -9.4110    0.0000 P   0  0
   37.2050   -9.4110    0.0000 O   0  0
   35.5550   -9.4110    0.0000 O   0  0
   36.3800   -8.5860    0.0000 O   0  0
   34.2370  -12.2990    0.0000 C   0  0
   33.5220  -11.8860    0.0000 C   0  0
   33.5220  -11.0610    0.0000 C   0  0
   32.8080  -10.6490    0.0000 C   0  0
   32.8080   -9.8240    0.0000 C   0  0
   32.0930   -9.4110    0.0000 C   0  0
   32.0930   -8.5860    0.0000 C   0  0
   31.3790   -8.1740    0.0000 C   0  0
   31.3790   -7.3490    0.0000 C   0  0
   32.0930   -6.9360    0.0000 C   0  0
   32.8080   -7.3490    0.0000 C   0  0
   33.5220   -6.9360    0.0000 C   0  0
   34.2370   -7.3490    0.0000 C   0  0
   34.9510   -6.9360    0.0000 C   0  0
   35.6660   -7.3490    0.0000 C   0  0
   36.3800   -6.9360    0.0000 C   0  0
   37.0940   -7.3490    0.0000 C   0  0
   37.8090   -6.9360    0.0000 C   0  0
   37.8090   -6.1110    0.0000 O   0  0
   40.6670    0.4890    0.0000 C   0  0
   41.3810    0.0760    0.0000 C   0  0
   41.3810   -0.7490    0.0000 C   0  0
   42.0960   -1.1610    0.0000 C   0  0
   42.0960   -1.9860    0.0000 C   0  0
   42.8100   -2.3990    0.0000 C   0  0
   42.8100   -3.2240    0.0000 C   0  0
   43.5250   -3.6360    0.0000 C   0  0
   44.2390   -3.2240    0.0000 C   0  0
   44.9540   -3.6360    0.0000 C   0  0
   44.9540   -4.4610    0.0000 C   0  0
   45.6680   -4.8740    0.0000 C   0  0
   45.6680   -5.6990    0.0000 C   0  0
   44.9540   -6.1110    0.0000 C   0  0
   44.9540   -6.9360    0.0000 C   0  0
   44.2390   -7.3490    0.0000 C   0  0
   43.5250   -6.9360    0.0000 C   0  0
   42.8100   -7.3490    0.0000 C   0  0
   42.0960   -6.9360    0.0000 C   0  0
   41.3810   -7.3490    0.0000 C   0  0
   41.3810   -8.1740    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  1
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 72  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
PIP3(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10160

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16815

> <Molecular_Formula>
C47H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1126.456128

$$$$

  SciTegic01210910592D

 73 73  0  0  1  0            999 V2000
   28.9360   -3.8590    0.0000 C   0  0  1  0  0  0
   29.6500   -4.2720    0.0000 C   0  0
   30.3650   -3.8590    0.0000 C   0  0
   30.3650   -3.0340    0.0000 C   0  0
   29.6500   -2.6220    0.0000 C   0  0  2  0  0  0
   28.9360   -3.0340    0.0000 C   0  0
   28.2220   -4.2720    0.0000 O   0  0
   29.6500   -5.0970    0.0000 O   0  0
   29.6500   -1.7970    0.0000 O   0  0
   31.0790   -2.6220    0.0000 O   0  0
   31.0790   -4.2720    0.0000 O   0  0
   28.2220   -2.6220    0.0000 O   0  0
   27.5070   -6.3340    0.0000 C   0  0
   27.5070   -7.1590    0.0000 C   0  0  1  0  0  0
   26.7920   -7.5720    0.0000 C   0  0
   28.2220   -5.9220    0.0000 O   0  0
   26.0780   -7.1590    0.0000 O   0  0
   28.2220   -5.0970    0.0000 P   0  0
   27.3960   -5.0970    0.0000 O   0  0
   29.0460   -5.0970    0.0000 O   0  0
   28.2220   -7.5720    0.0000 O   0  0
   30.3650   -1.3840    0.0000 P   0  0
   30.7770   -2.0990    0.0000 O   0  0
   29.9520   -0.6700    0.0000 O   0  0
   31.0790   -0.9720    0.0000 O   0  0
   31.7940   -3.0340    0.0000 P   0  0
   31.3810   -3.7490    0.0000 O   0  0
   32.2060   -2.3200    0.0000 O   0  0
   32.5080   -3.4470    0.0000 O   0  0
   31.0790   -5.0970    0.0000 P   0  0
   30.2540   -5.0970    0.0000 O   0  0
   31.9040   -5.0970    0.0000 O   0  0
   31.0790   -5.9220    0.0000 O   0  0
   24.6490   -9.6340    0.0000 C   0  0
   24.6490   -8.8090    0.0000 C   0  0
   23.9350   -8.3970    0.0000 C   0  0
   23.2200   -8.8090    0.0000 C   0  0
   22.5060   -8.3970    0.0000 C   0  0
   21.7910   -8.8090    0.0000 C   0  0
   21.0770   -8.3970    0.0000 C   0  0
   20.3620   -8.8090    0.0000 C   0  0
   19.6480   -8.3970    0.0000 C   0  0
   19.6480   -7.5720    0.0000 C   0  0
   20.3620   -7.1590    0.0000 C   0  0
   21.0770   -7.5720    0.0000 C   0  0
   21.7910   -7.1590    0.0000 C   0  0
   22.5060   -7.5720    0.0000 C   0  0
   23.2200   -7.1590    0.0000 C   0  0
   23.9350   -7.5720    0.0000 C   0  0
   24.6490   -7.1590    0.0000 C   0  0
   25.3640   -7.5720    0.0000 C   0  0
   25.3640   -8.3970    0.0000 O   0  0
   31.7940   -6.3340    0.0000 C   0  0
   32.5080   -5.9220    0.0000 C   0  0
   32.5080   -5.0970    0.0000 C   0  0
   33.2230   -4.6840    0.0000 C   0  0
   33.2230   -3.8590    0.0000 C   0  0
   33.9370   -3.4470    0.0000 C   0  0
   34.6520   -3.8590    0.0000 C   0  0
   34.6520   -4.6840    0.0000 C   0  0
   35.3660   -5.0970    0.0000 C   0  0
   35.3660   -5.9220    0.0000 C   0  0
   34.6520   -6.3340    0.0000 C   0  0
   34.6520   -7.1590    0.0000 C   0  0
   33.9370   -7.5720    0.0000 C   0  0
   33.2230   -7.1590    0.0000 C   0  0
   32.5080   -7.5720    0.0000 C   0  0
   31.7940   -7.1590    0.0000 C   0  0
   31.0790   -7.5720    0.0000 C   0  0
   30.3650   -7.1590    0.0000 C   0  0
   29.6500   -7.5720    0.0000 C   0  0
   28.9360   -7.1590    0.0000 C   0  0
   28.9360   -6.3340    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 72  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
PIP3(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10161

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16816

> <Molecular_Formula>
C47H86O22P4

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1126.456128

$$$$

  SciTegic01210910592D

 73 73  0  0  1  0            999 V2000
   36.2650  -14.6050    0.0000 C   0  0  1  0  0  0
   35.5500  -14.1920    0.0000 C   0  0
   34.8360  -14.6050    0.0000 C   0  0
   34.8360  -15.4300    0.0000 C   0  0
   35.5500  -15.8420    0.0000 C   0  0  2  0  0  0
   36.2650  -15.4300    0.0000 C   0  0
   36.9790  -14.1920    0.0000 O   0  0
   35.5500  -13.3670    0.0000 O   0  0
   35.5500  -16.6670    0.0000 O   0  0
   34.1210  -15.8420    0.0000 O   0  0
   34.1210  -14.1920    0.0000 O   0  0
   36.9790  -15.8420    0.0000 O   0  0
   37.6940  -12.1300    0.0000 C   0  0
   37.6940  -11.3050    0.0000 C   0  0  1  0  0  0
   36.9790  -10.8920    0.0000 C   0  0
   36.9790  -12.5420    0.0000 O   0  0
   36.2650  -11.3050    0.0000 O   0  0
   36.9790  -13.3670    0.0000 P   0  0
   37.8040  -13.3670    0.0000 O   0  0
   36.1540  -13.3670    0.0000 O   0  0
   38.4080  -10.8920    0.0000 O   0  0
   34.8360  -17.0800    0.0000 P   0  0
   34.4230  -16.3650    0.0000 O   0  0
   35.2480  -17.7940    0.0000 O   0  0
   34.1210  -17.4920    0.0000 O   0  0
   33.4070  -15.4300    0.0000 P   0  0
   33.8190  -14.7150    0.0000 O   0  0
   32.9940  -16.1440    0.0000 O   0  0
   32.6920  -15.0170    0.0000 O   0  0
   34.1210  -13.3670    0.0000 P   0  0
   34.9460  -13.3670    0.0000 O   0  0
   33.2960  -13.3670    0.0000 O   0  0
   34.1210  -12.5420    0.0000 O   0  0
   31.9780  -13.7800    0.0000 C   0  0
   31.2630  -13.3670    0.0000 C   0  0
   30.5490  -13.7800    0.0000 C   0  0
   29.8340  -13.3670    0.0000 C   0  0
   29.1200  -13.7800    0.0000 C   0  0
   28.4060  -13.3670    0.0000 C   0  0
   28.4060  -12.5420    0.0000 C   0  0
   29.1200  -12.1300    0.0000 C   0  0
   29.1200  -11.3050    0.0000 C   0  0
   29.8340  -10.8920    0.0000 C   0  0
   30.5490  -11.3050    0.0000 C   0  0
   31.2630  -10.8920    0.0000 C   0  0
   31.9780  -11.3050    0.0000 C   0  0
   32.6920  -10.8920    0.0000 C   0  0
   33.4070  -11.3050    0.0000 C   0  0
   34.1210  -10.8920    0.0000 C   0  0
   34.8360  -11.3050    0.0000 C   0  0
   35.5500  -10.8920    0.0000 C   0  0
   35.5500  -10.0670    0.0000 O   0  0
   44.1240   -5.9420    0.0000 C   0  0
   44.8380   -6.3550    0.0000 C   0  0
   44.8380   -7.1800    0.0000 C   0  0
   45.5530   -7.5920    0.0000 C   0  0
   45.5530   -8.4170    0.0000 C   0  0
   46.2670   -8.8300    0.0000 C   0  0
   46.2670   -9.6550    0.0000 C   0  0
   46.9820  -10.0670    0.0000 C   0  0
   46.9820  -10.8920    0.0000 C   0  0
   46.2670  -11.3050    0.0000 C   0  0
   45.5530  -10.8920    0.0000 C   0  0
   44.8380  -11.3050    0.0000 C   0  0
   44.1240  -10.8920    0.0000 C   0  0
   43.4100  -11.3050    0.0000 C   0  0
   42.6950  -10.8920    0.0000 C   0  0
   41.9800  -11.3050    0.0000 C   0  0
   41.2660  -10.8920    0.0000 C   0  0
   40.5520  -11.3050    0.0000 C   0  0
   39.8370  -10.8920    0.0000 C   0  0
   39.1230  -11.3050    0.0000 C   0  0
   39.1230  -12.1300    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  6
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5  9  1  6
  6 12  1  0
  7 18  1  0
  9 22  1  0
 10 26  1  0
 11 30  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 51  1  0
 18 19  1  0
 18 20  2  0
 21 72  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
PIP3(18:2(9Z,12Z)/20:1(11Z))

> <Source_Id>
HMDB10162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PIP3(18:2(9Z,12Z)/20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

> <MMDid>
16817

> <Molecular_Formula>
C47H88O22P4

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1128.471778

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   41.9830   -6.0070    0.0000 C   0  0
   41.9830   -5.1820    0.0000 C   0  0  1  0  0  0
   41.2680   -4.7690    0.0000 C   0  0
   42.6970   -6.4190    0.0000 O   0  0
   40.5540   -5.1820    0.0000 O   0  0
   42.6970   -4.7690    0.0000 O   0  0
   42.6970   -7.2440    0.0000 P   0  0
   41.8720   -7.2440    0.0000 O   0  0
   43.5220   -7.2440    0.0000 O   0  0
   42.6970   -8.0690    0.0000 O   0  0
   43.4120   -8.4820    0.0000 C   0  0
   43.4120   -9.3070    0.0000 C   0  0  1  0  0  0
   44.1260   -9.7190    0.0000 C   0  0
   44.8410   -9.3070    0.0000 O   0  0
   44.1260  -10.5440    0.0000 O   0  0
   42.6970   -9.7190    0.0000 N   0  0
   27.6930   -5.1820    0.0000 C   0  0
   28.4080   -4.7690    0.0000 C   0  0
   29.1220   -5.1820    0.0000 C   0  0
   29.8370   -4.7690    0.0000 C   0  0
   30.5510   -5.1820    0.0000 C   0  0
   31.2660   -4.7690    0.0000 C   0  0
   31.9800   -5.1820    0.0000 C   0  0
   32.6950   -4.7690    0.0000 C   0  0
   33.4090   -5.1820    0.0000 C   0  0
   34.1240   -4.7690    0.0000 C   0  0
   34.8380   -5.1820    0.0000 C   0  0
   35.5530   -4.7690    0.0000 C   0  0
   36.2670   -5.1820    0.0000 C   0  0
   36.9820   -4.7690    0.0000 C   0  0
   37.6960   -5.1820    0.0000 C   0  0
   38.4100   -4.7690    0.0000 C   0  0
   39.1250   -5.1820    0.0000 C   0  0
   39.8390   -4.7690    0.0000 C   0  0
   39.8390   -3.9440    0.0000 O   0  0
   46.9840    0.1810    0.0000 C   0  0
   47.6990   -0.2320    0.0000 C   0  0
   47.6990   -1.0570    0.0000 C   0  0
   48.4130   -1.4690    0.0000 C   0  0
   48.4130   -2.2940    0.0000 C   0  0
   49.1280   -2.7070    0.0000 C   0  0
   49.1280   -3.5320    0.0000 C   0  0
   49.8420   -3.9440    0.0000 C   0  0
   49.8420   -4.7690    0.0000 C   0  0
   49.1280   -5.1820    0.0000 C   0  0
   48.4130   -4.7690    0.0000 C   0  0
   47.6990   -5.1820    0.0000 C   0  0
   46.9840   -4.7690    0.0000 C   0  0
   46.2700   -5.1820    0.0000 C   0  0
   45.5550   -4.7690    0.0000 C   0  0
   44.8410   -5.1820    0.0000 C   0  0
   44.1260   -4.7690    0.0000 C   0  0
   43.4120   -5.1820    0.0000 C   0  0
   43.4120   -6.0070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 53  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  0
 13 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
PS(18:0/18:1(9Z))
LMGP03010025

> <Source_Id>
HMDB10163
LMGP03010025

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PS(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16818

> <Molecular_Formula>
C42H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.551986

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   36.8640  -13.0100    0.0000 C   0  0
   36.8640  -13.8350    0.0000 C   0  0  1  0  0  0
   36.1500  -14.2470    0.0000 C   0  0
   36.1500  -12.5970    0.0000 O   0  0
   35.4350  -13.8350    0.0000 O   0  0
   37.5780  -14.2470    0.0000 O   0  0
   36.1500  -11.7720    0.0000 P   0  0
   36.9740  -11.7720    0.0000 O   0  0
   35.3240  -11.7720    0.0000 O   0  0
   36.1500  -10.9470    0.0000 O   0  0
   35.4350  -10.5350    0.0000 C   0  0
   35.4350   -9.7100    0.0000 C   0  0  1  0  0  0
   34.7210   -9.2970    0.0000 C   0  0
   34.0060   -9.7100    0.0000 O   0  0
   34.7210   -8.4720    0.0000 O   0  0
   36.1500   -9.2970    0.0000 N   0  0
   22.5750  -13.8350    0.0000 C   0  0
   23.2890  -14.2470    0.0000 C   0  0
   24.0040  -13.8350    0.0000 C   0  0
   24.7180  -14.2470    0.0000 C   0  0
   25.4320  -13.8350    0.0000 C   0  0
   26.1470  -14.2470    0.0000 C   0  0
   26.8610  -13.8350    0.0000 C   0  0
   27.5760  -14.2470    0.0000 C   0  0
   28.2900  -13.8350    0.0000 C   0  0
   29.0050  -14.2470    0.0000 C   0  0
   29.7190  -13.8350    0.0000 C   0  0
   30.4340  -14.2470    0.0000 C   0  0
   31.1480  -13.8350    0.0000 C   0  0
   31.8630  -14.2470    0.0000 C   0  0
   32.5770  -13.8350    0.0000 C   0  0
   33.2920  -14.2470    0.0000 C   0  0
   34.0060  -13.8350    0.0000 C   0  0
   34.7210  -14.2470    0.0000 C   0  0
   34.7210  -15.0720    0.0000 O   0  0
   51.8680  -14.2470    0.0000 C   0  0
   51.1530  -13.8350    0.0000 C   0  0
   50.4390  -14.2470    0.0000 C   0  0
   49.7240  -13.8350    0.0000 C   0  0
   49.0100  -14.2470    0.0000 C   0  0
   48.2960  -13.8350    0.0000 C   0  0
   47.5810  -14.2470    0.0000 C   0  0
   46.8670  -13.8350    0.0000 C   0  0
   46.1520  -14.2470    0.0000 C   0  0
   45.4380  -13.8350    0.0000 C   0  0
   44.7230  -14.2470    0.0000 C   0  0
   44.0090  -13.8350    0.0000 C   0  0
   43.2940  -14.2470    0.0000 C   0  0
   42.5800  -13.8350    0.0000 C   0  0
   41.8650  -14.2470    0.0000 C   0  0
   41.1510  -13.8350    0.0000 C   0  0
   40.4360  -14.2470    0.0000 C   0  0
   39.7220  -13.8350    0.0000 C   0  0
   39.0070  -14.2470    0.0000 C   0  0
   38.2930  -13.8350    0.0000 C   0  0
   38.2930  -13.0100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  0
 13 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Synonyms>
PS(18:0/20:0)

> <Source_Id>
HMDB10164

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PS(18:0/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
16819

> <Molecular_Formula>
C44H86NO10P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.598936

$$$$

  SciTegic01210910592D

 56 55  0  0  1  0            999 V2000
   37.3550  -11.8060    0.0000 C   0  0
   37.3550  -12.6310    0.0000 C   0  0  1  0  0  0
   36.6410  -13.0440    0.0000 C   0  0
   36.6410  -11.3940    0.0000 O   0  0
   35.9260  -12.6310    0.0000 O   0  0
   38.0700  -13.0440    0.0000 O   0  0
   36.6410  -10.5690    0.0000 P   0  0
   37.4660  -10.5690    0.0000 O   0  0
   35.8160  -10.5690    0.0000 O   0  0
   36.6410   -9.7440    0.0000 O   0  0
   35.9260   -9.3310    0.0000 C   0  0
   35.9260   -8.5060    0.0000 C   0  0  1  0  0  0
   35.2120   -8.0940    0.0000 C   0  0
   34.4970   -8.5060    0.0000 O   0  0
   35.2120   -7.2690    0.0000 O   0  0
   36.6410   -8.0940    0.0000 N   0  0
   23.0660  -12.6310    0.0000 C   0  0
   23.7800  -13.0440    0.0000 C   0  0
   24.4950  -12.6310    0.0000 C   0  0
   25.2090  -13.0440    0.0000 C   0  0
   25.9240  -12.6310    0.0000 C   0  0
   26.6380  -13.0440    0.0000 C   0  0
   27.3520  -12.6310    0.0000 C   0  0
   28.0670  -13.0440    0.0000 C   0  0
   28.7810  -12.6310    0.0000 C   0  0
   29.4960  -13.0440    0.0000 C   0  0
   30.2100  -12.6310    0.0000 C   0  0
   30.9250  -13.0440    0.0000 C   0  0
   31.6390  -12.6310    0.0000 C   0  0
   32.3540  -13.0440    0.0000 C   0  0
   33.0680  -12.6310    0.0000 C   0  0
   33.7830  -13.0440    0.0000 C   0  0
   34.4970  -12.6310    0.0000 C   0  0
   35.2120  -13.0440    0.0000 C   0  0
   35.2120  -13.8690    0.0000 O   0  0
   40.9270  -10.5690    0.0000 C   0  0
   41.6420  -10.1560    0.0000 C   0  0
   41.6420   -9.3310    0.0000 C   0  0
   42.3560   -8.9190    0.0000 C   0  0
   43.0710   -9.3310    0.0000 C   0  0
   43.7850   -8.9190    0.0000 C   0  0
   44.5000   -9.3310    0.0000 C   0  0
   44.5000  -10.1560    0.0000 C   0  0
   45.2140  -10.5690    0.0000 C   0  0
   45.2140  -11.3940    0.0000 C   0  0
   44.5000  -11.8060    0.0000 C   0  0
   44.5000  -12.6310    0.0000 C   0  0
   43.7850  -13.0440    0.0000 C   0  0
   43.0710  -12.6310    0.0000 C   0  0
   42.3560  -13.0440    0.0000 C   0  0
   41.6420  -12.6310    0.0000 C   0  0
   40.9270  -13.0440    0.0000 C   0  0
   40.2130  -12.6310    0.0000 C   0  0
   39.4980  -13.0440    0.0000 C   0  0
   38.7840  -12.6310    0.0000 C   0  0
   38.7840  -11.8060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 55  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  0
 13 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Synonyms>
PS(18:0/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10165

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PS(18:0/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16820

> <Molecular_Formula>
C44H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.536336

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   37.9930   -4.2420    0.0000 C   0  0
   37.9930   -3.4170    0.0000 C   0  0  1  0  0  0
   37.2790   -3.0050    0.0000 C   0  0
   38.7080   -4.6550    0.0000 O   0  0
   36.5640   -3.4170    0.0000 O   0  0
   38.7080   -3.0050    0.0000 O   0  0
   38.7080   -5.4800    0.0000 P   0  0
   37.8830   -5.4800    0.0000 O   0  0
   39.5330   -5.4800    0.0000 O   0  0
   38.7080   -6.3050    0.0000 O   0  0
   39.4220   -6.7170    0.0000 C   0  0
   39.4220   -7.5420    0.0000 C   0  0  1  0  0  0
   40.1370   -7.9550    0.0000 C   0  0
   40.8510   -7.5420    0.0000 O   0  0
   40.1370   -8.7800    0.0000 O   0  0
   38.7080   -7.9550    0.0000 N   0  0
   23.7040   -3.4170    0.0000 C   0  0
   24.4180   -3.0050    0.0000 C   0  0
   25.1330   -3.4170    0.0000 C   0  0
   25.8470   -3.0050    0.0000 C   0  0
   26.5620   -3.4170    0.0000 C   0  0
   27.2760   -3.0050    0.0000 C   0  0
   27.9910   -3.4170    0.0000 C   0  0
   28.7050   -3.0050    0.0000 C   0  0
   29.4200   -3.4170    0.0000 C   0  0
   30.1340   -3.0050    0.0000 C   0  0
   30.8490   -3.4170    0.0000 C   0  0
   31.5630   -3.0050    0.0000 C   0  0
   32.2780   -3.4170    0.0000 C   0  0
   32.9920   -3.0050    0.0000 C   0  0
   33.7060   -3.4170    0.0000 C   0  0
   34.4210   -3.0050    0.0000 C   0  0
   35.1360   -3.4170    0.0000 C   0  0
   35.8500   -3.0050    0.0000 C   0  0
   35.8500   -2.1800    0.0000 O   0  0
   42.2800   -1.7670    0.0000 C   0  0
   41.5660   -2.1800    0.0000 C   0  0
   40.8510   -1.7670    0.0000 C   0  0
   40.8510   -0.9420    0.0000 C   0  0
   41.5660   -0.5300    0.0000 C   0  0
   41.5660    0.2950    0.0000 C   0  0
   42.2800    0.7080    0.0000 C   0  0
   42.9950    0.2950    0.0000 C   0  0
   43.7090    0.7080    0.0000 C   0  0
   44.4240    0.2950    0.0000 C   0  0
   44.4240   -0.5300    0.0000 C   0  0
   45.1380   -0.9420    0.0000 C   0  0
   45.1380   -1.7670    0.0000 C   0  0
   44.4240   -2.1800    0.0000 C   0  0
   44.4240   -3.0050    0.0000 C   0  0
   43.7090   -3.4170    0.0000 C   0  0
   42.9950   -3.0050    0.0000 C   0  0
   42.2800   -3.4170    0.0000 C   0  0
   41.5660   -3.0050    0.0000 C   0  0
   40.8510   -3.4170    0.0000 C   0  0
   40.1370   -3.0050    0.0000 C   0  0
   39.4220   -3.4170    0.0000 C   0  0
   39.4220   -4.2420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  0
 13 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  END
> <Synonyms>
PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10166

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16821

> <Molecular_Formula>
C46H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.551986

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   17.6660   -3.6540    0.0000 C   0  0
   16.9520   -3.2420    0.0000 C   0  0  1  0  0  0
   16.2370   -3.6540    0.0000 C   0  0
   18.3810   -3.2420    0.0000 O   0  0
   15.5230   -3.2420    0.0000 O   0  0
   16.9520   -2.4170    0.0000 O   0  0
   19.0950   -3.6540    0.0000 P   0  0
   19.5080   -2.9400    0.0000 O   0  0
   18.6830   -4.3680    0.0000 O   0  0
   19.8100   -4.0670    0.0000 O   0  0
   20.5240   -3.6540    0.0000 C   0  0
   21.2390   -4.0670    0.0000 C   0  0  1  0  0  0
   21.9530   -3.6540    0.0000 C   0  0
   22.6680   -4.0670    0.0000 O   0  0
   21.9530   -2.8290    0.0000 O   0  0
   21.2390   -4.8920    0.0000 N   0  0
    2.6620   -3.2420    0.0000 C   0  0
    3.3770   -3.6540    0.0000 C   0  0
    4.0910   -3.2420    0.0000 C   0  0
    4.8060   -3.6540    0.0000 C   0  0
    5.5200   -3.2420    0.0000 C   0  0
    6.2350   -3.6540    0.0000 C   0  0
    6.9490   -3.2420    0.0000 C   0  0
    7.6640   -3.6540    0.0000 C   0  0
    8.3780   -3.2420    0.0000 C   0  0
    9.0930   -3.6540    0.0000 C   0  0
    9.8070   -3.2420    0.0000 C   0  0
   10.5220   -3.6540    0.0000 C   0  0
   11.2360   -3.2420    0.0000 C   0  0
   11.9510   -3.6540    0.0000 C   0  0
   12.6650   -3.2420    0.0000 C   0  0
   13.3800   -3.6540    0.0000 C   0  0
   14.0940   -3.2420    0.0000 C   0  0
   14.8080   -3.6540    0.0000 C   0  0
   14.8080   -4.4790    0.0000 O   0  0
   12.6650    5.0080    0.0000 C   0  0
   12.6650    4.1830    0.0000 C   0  0
   13.3800    3.7710    0.0000 C   0  0
   13.3800    2.9460    0.0000 C   0  0
   12.6650    2.5330    0.0000 C   0  0
   12.6650    1.7080    0.0000 C   0  0
   11.9510    1.2960    0.0000 C   0  0
   11.2360    1.7080    0.0000 C   0  0
   10.5220    1.2960    0.0000 C   0  0
   10.5220    0.4710    0.0000 C   0  0
   11.2360    0.0580    0.0000 C   0  0
   11.2360   -0.7670    0.0000 C   0  0
   11.9510   -1.1790    0.0000 C   0  0
   12.6650   -0.7670    0.0000 C   0  0
   12.6650    0.0580    0.0000 C   0  0
   13.3800    0.4710    0.0000 C   0  0
   14.0940    0.0580    0.0000 C   0  0
   14.8080    0.4710    0.0000 C   0  0
   15.5230    0.0580    0.0000 C   0  0
   15.5230   -0.7670    0.0000 C   0  0
   16.2370   -1.1790    0.0000 C   0  0
   16.2370   -2.0040    0.0000 C   0  0
   15.5230   -2.4170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 34  1  0
  6 57  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  1
 13 14  1  0
 13 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
M  END
> <Synonyms>
PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP03010040

> <Source_Id>
HMDB10167
LMGP03010040

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16822

> <Molecular_Formula>
C46H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.536336

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   31.1990   -6.9950    0.0000 O   0  0
   31.1990   -6.1700    0.0000 P   0  0
   30.3740   -6.1700    0.0000 O   0  0
   32.0240   -6.1700    0.0000 O   0  0
   31.1990   -5.3450    0.0000 O   0  0
   31.9130   -4.9320    0.0000 C   0  0
   31.9130   -4.1080    0.0000 C   0  0
   32.6280   -3.6950    0.0000 N   0  3
   33.0400   -4.4100    0.0000 C   0  0
   32.2150   -2.9800    0.0000 C   0  0
   33.3420   -3.2820    0.0000 C   0  0
   19.0530   -8.2320    0.0000 C   0  0
   19.7670   -8.6450    0.0000 C   0  0
   20.4820   -8.2320    0.0000 C   0  0
   21.1960   -8.6450    0.0000 C   0  0
   21.9100   -8.2320    0.0000 C   0  0
   22.6250   -8.6450    0.0000 C   0  0
   23.3400   -8.2320    0.0000 C   0  0
   24.0540   -8.6450    0.0000 C   0  0
   24.7680   -8.2320    0.0000 C   0  0
   25.4830   -8.6450    0.0000 C   0  0
   26.1970   -8.2320    0.0000 C   0  0
   26.9120   -8.6450    0.0000 C   0  0
   27.6260   -8.2320    0.0000 C   0  0
   28.3410   -8.6450    0.0000 C   0  0
   29.0550   -8.2320    0.0000 C   0  0
   29.7700   -8.6450    0.0000 C   0  0  2  0  0  0
   30.4840   -8.2320    0.0000 C   0  0  2  0  0  0
   30.4840   -7.4080    0.0000 C   0  0
   29.7700   -9.4700    0.0000 O   0  0
   31.1990   -8.6450    0.0000 N   0  0
   42.6300   -8.6450    0.0000 C   0  0
   41.9160   -8.2320    0.0000 C   0  0
   41.2010   -8.6450    0.0000 C   0  0
   40.4870   -8.2320    0.0000 C   0  0
   39.7720   -8.6450    0.0000 C   0  0
   39.0580   -8.2320    0.0000 C   0  0
   38.3430   -8.6450    0.0000 C   0  0
   37.6290   -8.2320    0.0000 C   0  0
   36.9140   -8.6450    0.0000 C   0  0
   36.2000   -8.2320    0.0000 C   0  0
   35.4860   -8.6450    0.0000 C   0  0
   34.7710   -8.2320    0.0000 C   0  0
   34.0560   -8.6450    0.0000 C   0  0
   33.3420   -8.2320    0.0000 C   0  0
   32.6280   -8.6450    0.0000 C   0  0
   31.9130   -8.2320    0.0000 C   0  0
   31.9130   -7.4080    0.0000 O   0  0
  1  2  1  0
  1 29  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 30  1  6
 28 29  1  0
 28 31  1  6
 31 47  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  1   8   1
M  END
> <Synonyms>
SM(d18:0/16:0)
LMSP03010004

> <Source_Id>
HMDB10168
LMSP03010004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
SM(d18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC

> <MMDid>
16823

> <Molecular_Formula>
C39H82N2O6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
705.591599

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   20.8210   -3.9860    0.0000 O   0  0
   20.0860   -4.3600    0.0000 P   0  0
   19.7120   -3.6250    0.0000 O   0  0
   20.4610   -5.0960    0.0000 O   0  0
   19.3510   -4.7350    0.0000 O   0  0
   18.6590   -4.2860    0.0000 C   0  0
   17.9240   -4.6600    0.0000 C   0  0
   17.2320   -4.2110    0.0000 N   0  3
   16.7830   -4.9030    0.0000 C   0  0
   16.5400   -3.7610    0.0000 C   0  0
   17.6820   -3.5190    0.0000 C   0  0
   28.4750    5.5260    0.0000 C   0  0
   27.7400    5.1510    0.0000 C   0  0
   27.6970    4.3280    0.0000 C   0  0
   26.9620    3.9530    0.0000 C   0  0
   26.9180    3.1290    0.0000 C   0  0
   26.1830    2.7550    0.0000 C   0  0
   26.1400    1.9310    0.0000 C   0  0
   25.4050    1.5560    0.0000 C   0  0
   25.3620    0.7320    0.0000 C   0  0
   24.6270    0.3580    0.0000 C   0  0
   24.5830   -0.4660    0.0000 C   0  0
   23.8480   -0.8400    0.0000 C   0  0
   23.8050   -1.6640    0.0000 C   0  0
   23.0700   -2.0390    0.0000 C   0  0
   23.0270   -2.8630    0.0000 C   0  0
   22.2920   -3.2370    0.0000 C   0  0  2  0  0  0
   22.2480   -4.0610    0.0000 C   0  0  2  0  0  0
   21.5130   -4.4350    0.0000 C   0  0
   21.6000   -2.7880    0.0000 O   0  0
   22.9400   -4.5100    0.0000 N   0  0
   34.3560   -5.1100    0.0000 C   0  0
   33.6640   -4.6600    0.0000 C   0  0
   32.9290   -5.0350    0.0000 C   0  0
   32.2370   -4.5850    0.0000 C   0  0
   31.5020   -4.9600    0.0000 C   0  0
   30.8100   -4.5100    0.0000 C   0  0
   30.0750   -4.8850    0.0000 C   0  0
   29.3830   -4.4350    0.0000 C   0  0
   28.6480   -4.8100    0.0000 C   0  0
   27.9560   -4.3600    0.0000 C   0  0
   27.2210   -4.7350    0.0000 C   0  0
   26.5290   -4.2860    0.0000 C   0  0
   25.7940   -4.6600    0.0000 C   0  0
   25.1020   -4.2110    0.0000 C   0  0
   24.3670   -4.5850    0.0000 C   0  0
   23.6750   -4.1360    0.0000 C   0  0
   23.7180   -3.3120    0.0000 O   0  0
  1  2  1  0
  1 29  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 30  1  6
 28 29  1  0
 28 31  1  1
 31 47  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  CHG  1   8   1
M  END
> <Synonyms>
SM(d18:1/16:0)
LMSP03010003

> <Source_Id>
HMDB10169
LMSP03010003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
SM(d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
16824

> <Molecular_Formula>
C39H80N2O6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
703.575949

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
    7.4480   -7.0510    0.0000 C   0  0
    7.4480   -7.8760    0.0000 C   0  0
    8.1630   -6.6390    0.0000 C   0  0
    6.7340   -8.2890    0.0000 C   0  0
    8.8770   -7.0510    0.0000 C   0  0
    6.7340   -9.1140    0.0000 C   0  0
    9.5920   -6.6390    0.0000 C   0  0
    6.0190   -9.5260    0.0000 C   0  0
   10.3060   -7.0510    0.0000 C   0  0
    5.3050   -9.1140    0.0000 C   0  0
   11.0200   -6.6390    0.0000 C   0  0
    4.5900   -9.5260    0.0000 C   0  0
   11.7350   -7.0510    0.0000 C   0  0
    3.8760   -9.1140    0.0000 C   0  0
   12.4500   -6.6390    0.0000 C   0  0
   12.4500   -5.8140    0.0000 O   0  0
   13.1640   -7.0510    0.0000 O   0  0
    3.8760   -8.2890    0.0000 C   0  0
    3.1610   -9.5260    0.0000 O   0  0
    3.1610   -7.8760    0.0000 C   0  0
    3.1610   -7.0510    0.0000 C   0  0
    2.4470   -6.6390    0.0000 C   0  0
    2.4470   -5.8140    0.0000 C   0  0
    7.4480   -9.5260    0.0000 O   0  0
    6.0190  -10.3510    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  6 24  1  0
  7  9  1  0
  8 10  1  0
  8 25  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 18  1  0
 14 19  1  0
 15 16  1  0
 15 17  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
11,12,15-TriHETRE

> <Source_Id>
HMDB10170

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11,12,15-TriHETRE

> <Canonical_Smiles>
CCCCCC(O)\C=C\C(=C(\O)/C\C=C\CCCCCCC(=O)O)\O

> <MMDid>
16825

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
   17.0920  -20.3010    0.0000 C   0  0
   17.8060  -19.8890    0.0000 C   0  0
   17.8060  -19.0640    0.0000 C   0  0
   19.6480  -15.8740    0.0000 C   0  0
   18.9330  -15.4620    0.0000 C   0  0
   20.3620  -15.4620    0.0000 C   0  0
   18.2190  -15.8740    0.0000 C   0  0
   21.0770  -15.8740    0.0000 C   0  0
   17.5040  -15.4620    0.0000 C   0  0
   18.5210  -18.6510    0.0000 C   0  0
   21.0770  -16.7000    0.0000 C   0  0
   16.7900  -15.8740    0.0000 C   0  0
   19.2350  -19.0640    0.0000 C   0  0
   20.3620  -17.1120    0.0000 C   0  0
   16.0760  -15.4620    0.0000 C   0  0
   19.9500  -18.6510    0.0000 C   0  0
   20.3620  -17.9370    0.0000 C   0  0
   15.3610  -15.8740    0.0000 C   0  0
   15.3610  -16.7000    0.0000 O   0  0
   14.6460  -15.4620    0.0000 O   0  0
   20.7750  -18.6510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3 10  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 17  1  0
 16 21  1  0
 17 21  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
12(13)-EpODE
LMFA02000040

> <Source_Id>
HMDB10200
LMFA02000040

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12(13)-EpODE

> <Canonical_Smiles>
CC\C=C/CC1OC1C\C=C/CCCCCCCC(=O)O

> <MMDid>
16826

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   14.5360  -11.4420    0.0000 C   0  0
   14.5360  -10.6170    0.0000 C   0  0
   13.8220  -10.2040    0.0000 C   0  0
   14.5360   -5.6670    0.0000 C   0  0
   13.8220   -5.2540    0.0000 C   0  0
   15.2510   -5.2540    0.0000 C   0  0
   13.1080   -5.6670    0.0000 C   0  0
   15.9660   -5.6670    0.0000 C   0  0
   12.3930   -5.2540    0.0000 C   0  0
   13.8220   -9.3790    0.0000 C   0  0
   15.9660   -6.4920    0.0000 C   0  0
   11.6790   -5.6670    0.0000 C   0  0
   14.5360   -8.9670    0.0000 C   0  0
   15.2510   -6.9040    0.0000 C   0  0
   10.9640   -5.2540    0.0000 C   0  0
   14.5360   -8.1420    0.0000 C   0  0
   15.2510   -7.7290    0.0000 C   0  0
   10.2500   -5.6670    0.0000 C   0  0
   13.8220   -7.7290    0.0000 O   0  0
   15.9660   -8.1420    0.0000 O   0  0
   10.2500   -6.4920    0.0000 O   0  0
    9.5350   -5.2540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3 10  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 17  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Synonyms>
12,13-DiHODE
LMFA02000046

> <Source_Id>
HMDB10201
LMFA02000046

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12,13-DiHODE

> <Canonical_Smiles>
CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
16827

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    8.8910   -7.8290    0.0000 C   0  0
    8.8910   -7.0040    0.0000 C   0  0
    8.1770   -8.2420    0.0000 C   0  0
    9.6060   -6.5920    0.0000 C   0  0
    7.4620   -7.8290    0.0000 C   0  0
   10.3200   -7.0040    0.0000 C   0  0
    7.4620   -7.0040    0.0000 C   0  0
   11.0340   -6.5920    0.0000 C   0  0
    6.7480   -6.5920    0.0000 C   0  0
   11.7490   -7.0040    0.0000 C   0  0
    6.7480   -5.7670    0.0000 C   0  0
    6.0330   -5.3540    0.0000 C   0  0
    6.0330   -4.5290    0.0000 C   0  0
    6.7480   -4.1170    0.0000 C   0  0
    7.4620   -4.5290    0.0000 C   0  0
    8.1770   -4.1170    0.0000 C   0  0
    8.8910   -4.5290    0.0000 C   0  0
    8.8910   -5.3540    0.0000 C   0  0
    9.6060   -5.7670    0.0000 C   0  0
    7.4620   -5.3540    0.0000 O   0  0
   12.4630   -6.5920    0.0000 C   0  0
   12.4630   -5.7670    0.0000 O   0  0
   13.1780   -7.0040    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 21  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
12-HEPE
LMFA03070031

> <Source_Id>
HMDB10202
LMFA03070031

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
12-HEPE

> <Canonical_Smiles>
CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
16828

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   12.6310  -11.5910    0.0000 C   0  0
   13.3460  -12.0030    0.0000 C   0  0
   14.0600  -11.5910    0.0000 C   0  0
   16.9180  -10.7660    0.0000 C   0  0
   16.9180  -11.5910    0.0000 C   0  0
   14.7740  -12.0030    0.0000 C   0  0
   16.2030  -12.0030    0.0000 C   0  0
   14.7740  -12.8280    0.0000 C   0  0
   16.2030  -12.8280    0.0000 C   0  0
   15.4890  -13.2410    0.0000 C   0  0
   15.4890  -14.0660    0.0000 O   0  0
   14.7740  -10.3530    0.0000 C   0  0
   14.0600  -10.7660    0.0000 C   0  0
   13.3460  -10.3530    0.0000 C   0  0
   12.6310  -10.7660    0.0000 C   0  0
   11.9170  -10.3530    0.0000 C   0  0
   11.2020  -10.7660    0.0000 C   0  0
   10.4880  -10.3530    0.0000 O   0  0
   11.2020  -11.5910    0.0000 O   0  0
   15.4890  -10.7660    0.0000 C   0  0
   16.2030  -10.3530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  6  2  0
  4  5  2  0
  4 21  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
M  END
> <Synonyms>
13-HOTE
LMFA02000029

> <Source_Id>
HMDB10203
LMFA02000029

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
13-HOTE

> <Canonical_Smiles>
CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
16829

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
   15.4810  -13.4620    0.0000 C   0  0
   16.1960  -13.0490    0.0000 C   0  0
   16.1960  -12.2240    0.0000 C   0  0
   15.4810  -11.8120    0.0000 C   0  0
   14.7670  -12.2240    0.0000 C   0  0
   14.7670  -13.0490    0.0000 C   0  0
   14.0520  -13.4620    0.0000 C   0  0
   14.0520  -14.2870    0.0000 C   0  0
   13.3380  -14.6990    0.0000 C   0  0
   12.6240  -14.2870    0.0000 C   0  0
   12.6240  -13.4620    0.0000 C   0  0
   11.9090  -13.0490    0.0000 C   0  0
   11.9090  -12.2240    0.0000 C   0  0
   12.6240  -11.8120    0.0000 C   0  0
   12.6240  -10.9870    0.0000 C   0  0
   13.3380  -10.5740    0.0000 C   0  0
   14.0520  -10.9870    0.0000 C   0  0
   14.7670  -10.5740    0.0000 C   0  0
   15.4810  -10.9870    0.0000 C   0  0
   16.1960  -10.5740    0.0000 C   0  0
   14.0520  -11.8120    0.0000 O   0  0
   16.1960   -9.7490    0.0000 O   0  0
   16.9100  -10.9870    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Synonyms>
15-HEPE

> <Source_Id>
HMDB10209

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
15-HEPE

> <Canonical_Smiles>
CC\C=C/C(O)C\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
16830

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
   16.3970  -12.4890    0.0000 C   0  0
   17.1120  -12.9020    0.0000 C   0  0
   19.9700   -8.7770    0.0000 C   0  0
   20.6840   -9.1890    0.0000 C   0  0
   19.9700   -7.9520    0.0000 C   0  0
   20.6840  -10.0140    0.0000 C   0  0
   19.2550   -7.5390    0.0000 C   0  0
   21.3990  -10.4270    0.0000 C   0  0
   19.2550   -6.7140    0.0000 C   0  0
   21.3990  -11.2520    0.0000 C   0  0
   19.9700   -6.3020    0.0000 C   0  0
   20.6840  -11.6640    0.0000 C   0  0
   19.9700   -5.4770    0.0000 C   0  0
   20.6840  -12.4890    0.0000 C   0  0
   20.6840   -5.0640    0.0000 C   0  0
   19.9700  -12.9020    0.0000 C   0  0
   21.3990   -5.4770    0.0000 C   0  0
   19.2550  -12.4890    0.0000 C   0  0
   22.1130   -5.0640    0.0000 C   0  0
   17.8260  -12.4890    0.0000 C   0  0
   18.5410  -12.9020    0.0000 C   0  0
   17.8260  -11.6640    0.0000 O   0  0
   18.5410  -13.7270    0.0000 O   0  0
   22.1130   -4.2390    0.0000 C   0  0
   21.3990   -3.8270    0.0000 O   0  0
   22.8280   -3.8270    0.0000 O   0  0
  1  2  1  0
  2 20  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 19 24  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
19,20-DiHDPA

> <Source_Id>
HMDB10214

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
19,20-DiHDPA

> <Canonical_Smiles>
CCC(O)C(O)C\C=C/C\C=C/C\C=C\C\C=C/C\C=C/CCC(=O)O

> <MMDid>
16831

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   20.8410  -26.3020    0.0000 C   0  0
   21.5560  -25.8900    0.0000 C   0  0
   22.2700  -26.3020    0.0000 C   0  0
   22.2700  -23.8270    0.0000 C   0  0
   22.9840  -23.4150    0.0000 C   0  0
   21.5560  -23.4150    0.0000 C   0  0
   23.6990  -23.8270    0.0000 C   0  0
   21.5560  -22.5900    0.0000 C   0  0
   22.9840  -25.8900    0.0000 C   0  0
   23.6990  -24.6520    0.0000 C   0  0
   22.2700  -22.1770    0.0000 C   0  0
   24.4130  -20.9400    0.0000 C   0  0
   23.6990  -26.3020    0.0000 C   0  0
   24.4130  -25.0650    0.0000 C   0  0
   22.2700  -21.3520    0.0000 C   0  0
   23.6990  -21.3520    0.0000 C   0  0
   25.1280  -21.3520    0.0000 C   0  0
   24.4130  -25.8900    0.0000 C   0  0
   22.9840  -20.9400    0.0000 C   0  0
   25.8420  -20.9400    0.0000 C   0  0
   25.1280  -26.3020    0.0000 O   0  0
   22.9840  -20.1150    0.0000 O   0  0
   25.8420  -20.1150    0.0000 O   0  0
   26.5570  -21.3520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  9  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  2  0
M  END
> <Synonyms>
5,15-DiHETE

> <Source_Id>
HMDB10216

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5,15-DiHETE

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C/C\C=C/C=C/C(O)CCCC(=O)O

> <MMDid>
16832

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   24.2020  -12.8110    0.0000 C   0  0
   24.9160  -12.3990    0.0000 C   0  0
   25.6310  -12.8110    0.0000 C   0  0
   27.0600  -10.3360    0.0000 C   0  0
   27.7740   -9.9240    0.0000 C   0  0
   29.2030  -12.3990    0.0000 C   0  0
   29.9180  -12.8110    0.0000 C   0  0
   26.3450  -12.3990    0.0000 C   0  0
   27.0600  -11.1610    0.0000 C   0  0
   28.4890  -10.3360    0.0000 C   0  0
   29.2030  -11.5740    0.0000 C   0  0
   30.6320  -12.3990    0.0000 C   0  0
   27.0600  -12.8110    0.0000 C   0  0
   27.7740  -11.5740    0.0000 C   0  0
   29.2030   -9.9240    0.0000 C   0  0
   29.9180  -11.1610    0.0000 C   0  0
   31.3470  -12.8110    0.0000 C   0  0
   27.7740  -12.3990    0.0000 C   0  0
   29.9180  -10.3360    0.0000 C   0  0
   32.0610  -12.3990    0.0000 C   0  0
   28.4890  -12.8110    0.0000 O   0  0
   30.6320   -9.9240    0.0000 O   0  0
   32.0610  -11.5740    0.0000 O   0  0
   32.7760  -12.8110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  8  1  0
  4  5  2  0
  4  9  1  0
  5 10  1  0
  6  7  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  2  0
M  END
> <Synonyms>
8,15-DiHETE

> <Source_Id>
HMDB10219

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
8,15-DiHETE

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC(=O)O

> <MMDid>
16833

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    8.3090   -6.8210    0.0000 C   0  0
    9.0240   -7.2340    0.0000 C   0  0
    9.7380   -6.8210    0.0000 C   0  0
   10.4530   -7.2340    0.0000 C   0  0
   10.4530   -8.0590    0.0000 C   0  0
   13.7230  -11.2480    0.0000 C   0  0
   11.1670   -8.4710    0.0000 C   0  0
   13.0090  -11.6610    0.0000 C   0  0
   14.4380  -11.6610    0.0000 C   0  0
   11.1670   -9.2960    0.0000 C   0  0
   12.2940  -11.2480    0.0000 C   0  0
   15.1520  -11.2480    0.0000 C   0  0
   10.4530   -9.7090    0.0000 C   0  0
   11.5800  -11.6610    0.0000 C   0  0
   15.8670  -11.6610    0.0000 C   0  0
   10.4530  -10.5340    0.0000 C   0  0
   10.8650  -11.2480    0.0000 C   0  0
   16.5810  -11.2480    0.0000 C   0  0
   16.5810  -10.4230    0.0000 O   0  0
   17.2960  -11.6610    0.0000 O   0  0
   10.0400  -11.2480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 17  1  0
 16 21  1  0
 17 21  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
9(10)-EpODE
LMFA02000039

> <Source_Id>
HMDB10220
LMFA02000039

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9(10)-EpODE

> <Canonical_Smiles>
CC\C=C/C\C=C/CC1OC1CCCCCCCC(=O)O

> <MMDid>
16834

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   18.2070  -18.7340    0.0000 C   0  0
   17.4920  -18.3220    0.0000 C   0  0
   16.7780  -18.7340    0.0000 C   0  0
   16.0630  -18.3220    0.0000 C   0  0
   16.0630  -17.4970    0.0000 C   0  0
   20.3500  -15.8470    0.0000 C   0  0
   15.3490  -17.0840    0.0000 C   0  0
   19.6360  -16.2600    0.0000 C   0  0
   21.0650  -16.2600    0.0000 C   0  0
   15.3490  -16.2600    0.0000 C   0  0
   18.9210  -15.8470    0.0000 C   0  0
   21.7790  -15.8470    0.0000 C   0  0
   16.0630  -15.8470    0.0000 C   0  0
   18.2070  -16.2600    0.0000 C   0  0
   22.4940  -16.2600    0.0000 C   0  0
   16.7780  -16.2600    0.0000 C   0  0
   17.4920  -15.8470    0.0000 C   0  0
   23.2080  -15.8470    0.0000 C   0  0
   16.7780  -17.0840    0.0000 O   0  0
   17.4920  -15.0220    0.0000 O   0  0
   23.2080  -15.0220    0.0000 O   0  0
   23.9220  -16.2600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 17  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Synonyms>
9,10-DiHODE
LMFA02000045

> <Source_Id>
HMDB10221
LMFA02000045

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9,10-DiHODE

> <Canonical_Smiles>
CC\C=C/C\C=C/CC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
16835

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    9.3680  -13.5820    0.0000 C   0  0
    9.3680  -16.0580    0.0000 C   0  0
    9.3680  -14.4080    0.0000 C   0  0
    8.6530  -15.6450    0.0000 C   0  0
   10.0820  -15.6450    0.0000 C   0  0
    8.6530  -14.8200    0.0000 C   0  0
    7.9390  -16.0580    0.0000 C   0  0
   10.7970  -16.0580    0.0000 C   0  0
    7.9390  -14.4080    0.0000 C   0  0
    7.2240  -15.6450    0.0000 C   0  0
   10.7970  -16.8820    0.0000 C   0  0
    7.2240  -14.8200    0.0000 C   0  0
   11.5110  -17.2950    0.0000 C   0  0
    6.5100  -14.4080    0.0000 O   0  0
   11.5110  -18.1200    0.0000 O   0  0
   12.2260  -16.8820    0.0000 O   0  0
    6.5100  -11.9320    0.0000 C   0  0
    7.2240  -12.3450    0.0000 C   0  0
    7.9390  -11.9320    0.0000 C   0  0
    8.6530  -12.3450    0.0000 C   0  0
    9.3680  -11.9320    0.0000 C   0  0
   10.0820  -12.3450    0.0000 C   0  0
   10.0820  -13.1700    0.0000 C   0  0
  1  3  1  0
  1 23  1  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Synonyms>
9-HETE
LMFA03060058

> <Source_Id>
HMDB10222
LMFA03060058

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9-HETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(=O)O

> <MMDid>
16836

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    8.3320  -27.0590    0.0000 C   0  0
    9.0470  -26.6460    0.0000 C   0  0
    9.0470  -25.8220    0.0000 C   0  0
    9.7610  -25.4090    0.0000 C   0  0
    9.7610  -24.5840    0.0000 C   0  0
   10.4760  -24.1720    0.0000 C   0  0
   14.7630  -21.6960    0.0000 C   0  0
   10.4760  -23.3460    0.0000 C   0  0
   14.0480  -22.1090    0.0000 C   0  0
   15.4770  -22.1090    0.0000 C   0  0
   11.1900  -22.9340    0.0000 C   0  0
   13.3340  -21.6960    0.0000 C   0  0
   16.1920  -21.6960    0.0000 C   0  0
   11.1900  -22.1090    0.0000 C   0  0
   12.6190  -22.1090    0.0000 C   0  0
   16.9060  -22.1090    0.0000 C   0  0
   11.9050  -21.6960    0.0000 C   0  0
   17.6200  -21.6960    0.0000 C   0  0
   11.9050  -20.8720    0.0000 O   0  0
   17.6200  -20.8720    0.0000 O   0  0
   18.3350  -22.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
9-HODE
LMFA01050111

> <Source_Id>
HMDB10223
LMFA01050111

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
9-HODE

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
16837

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.6650  -17.1220    0.0000 C   0  0
   15.6650  -16.2970    0.0000 C   0  0
   14.9500  -15.8850    0.0000 C   0  0
   17.0940  -11.3470    0.0000 C   0  0
   17.0940  -12.1720    0.0000 C   0  0
   14.9500  -15.0600    0.0000 C   0  0
   16.3790  -12.5850    0.0000 C   0  0
   15.6650  -14.6470    0.0000 C   0  0
   16.3790  -13.4100    0.0000 C   0  0
   15.6650  -13.8220    0.0000 C   0  0
   14.9500  -10.9350    0.0000 C   0  0
   14.2360  -11.3470    0.0000 C   0  0
   13.5210  -10.9350    0.0000 C   0  0
   12.8070  -11.3470    0.0000 C   0  0
   12.0920  -10.9350    0.0000 C   0  0
   11.3780  -11.3470    0.0000 C   0  0
   10.6640  -10.9350    0.0000 O   0  0
   11.3780  -12.1720    0.0000 O   0  0
   15.6650  -11.3470    0.0000 C   0  0
   16.3790  -10.9350    0.0000 C   0  0
   17.8080  -10.9350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  6  2  0
  4  5  2  0
  4 20  1  0
  4 21  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
M  END
> <Synonyms>
9-HOTE

> <Source_Id>
HMDB10224

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
9-HOTE

> <Canonical_Smiles>
CC\C=C/CC\C=C\C=C(\O)/CCCCCCCC(=O)O

> <MMDid>
16838

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   15.9060   -2.4560    0.0000 C   0  0
   15.4930   -3.7260    0.0000 C   0  0  1  0  0  0
   14.8260   -3.2410    0.0000 C   0  0  1  0  0  0
   16.1610   -3.2410    0.0000 C   0  0
   15.0810   -2.4560    0.0000 C   0  0  2  0  0  0
   16.9450   -3.4960    0.0000 O   0  0
   14.5960   -1.7890    0.0000 O   0  0
   12.6440   -3.1990    0.0000 C   0  0
   12.4720   -4.0060    0.0000 C   0  0
   13.4280   -2.9440    0.0000 C   0  0
   11.6870   -4.2610    0.0000 C   0  0
   14.0410   -3.4960    0.0000 C   0  0
   11.0740   -3.7090    0.0000 C   0  0
   10.2900   -3.9640    0.0000 C   0  0
   10.1180   -4.7710    0.0000 O   0  0
    9.6770   -3.4120    0.0000 O   0  0
   12.6350   -6.2010    0.0000 C   0  0
   13.3500   -5.7880    0.0000 C   0  0
   14.0640   -6.2010    0.0000 C   0  0
   14.7790   -5.7880    0.0000 C   0  0
   15.4930   -6.2010    0.0000 C   0  0
   16.2080   -4.9630    0.0000 C   0  0
   15.4930   -4.5510    0.0000 C   0  0
   16.2080   -5.7880    0.0000 C   0  0
   16.9220   -6.2010    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  2  3  1  0
  2  4  1  0
  2 23  1  1
  3  5  1  0
  3 12  1  6
  4  6  2  0
  5  7  1  6
  8  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
PGE2

> <Source_Id>
HMDB10225

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PGE2

> <Canonical_Smiles>
CCCCCC(O)\C=C\[C@H]1[C@H](C\C=C/CCCC(=O)O)[C@H](O)CC1=O

> <MMDid>
16839

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.9080   -0.1810    0.0000 C   0  0
   41.1930   -0.5930    0.0000 C   0  0  2  0  0  0
   40.4790   -0.1810    0.0000 C   0  0
   42.6220   -0.5930    0.0000 O   0  0
   39.7640   -0.5930    0.0000 O   0  0
   41.1930   -1.4180    0.0000 O   0  0
   37.6210   -0.1810    0.0000 C   0  0
   36.9060    0.2320    0.0000 C   0  0  1  0  0  0
   36.1920   -0.1810    0.0000 C   0  0
   38.3350    0.2320    0.0000 O   0  0
   35.4780    0.2320    0.0000 O   0  0
   36.9060    1.0570    0.0000 O   0  0
   39.0500   -0.1810    0.0000 P   0  0
   38.6370   -0.8950    0.0000 O   0  0
   39.4620    0.5340    0.0000 O   0  0
   44.7660   -0.1810    0.0000 C   0  0
   45.4800    0.2320    0.0000 C   0  0  1  0  0  0
   46.1950   -0.1810    0.0000 C   0  0
   44.0510    0.2320    0.0000 O   0  0
   46.9090    0.2320    0.0000 O   0  0
   45.4800    1.0570    0.0000 O   0  0
   43.3370   -0.1810    0.0000 P   0  0
   42.9240    0.5340    0.0000 O   0  0
   43.7490   -0.8950    0.0000 O   0  0
   45.4800    6.0070    0.0000 C   0  0
   46.1950    6.4190    0.0000 C   0  0
   46.1950    7.2440    0.0000 C   0  0
   46.9090    7.6570    0.0000 C   0  0
   46.9090    8.4820    0.0000 C   0  0
   47.6240    8.8940    0.0000 C   0  0
   48.3380    8.4820    0.0000 C   0  0
   48.3380    7.6570    0.0000 C   0  0
   49.0520    7.2440    0.0000 C   0  0
   49.0520    6.4190    0.0000 C   0  0
   48.3380    6.0070    0.0000 C   0  0
   48.3380    5.1820    0.0000 C   0  0
   47.6240    4.7690    0.0000 C   0  0
   47.6240    3.9440    0.0000 C   0  0
   46.9090    3.5320    0.0000 C   0  0
   46.9090    2.7070    0.0000 C   0  0
   46.1950    2.2940    0.0000 C   0  0
   46.1950    1.4690    0.0000 C   0  0
   46.9090    1.0570    0.0000 O   0  0
   36.9060    8.4820    0.0000 C   0  0
   37.6210    8.8940    0.0000 C   0  0
   38.3350    8.4820    0.0000 C   0  0
   39.0500    8.8940    0.0000 C   0  0
   39.7640    8.4820    0.0000 C   0  0
   40.4790    8.8940    0.0000 C   0  0
   41.1930    8.4820    0.0000 C   0  0
   41.1930    7.6570    0.0000 C   0  0
   40.4790    7.2440    0.0000 C   0  0
   40.4790    6.4190    0.0000 C   0  0
   39.7640    6.0070    0.0000 C   0  0
   39.7640    5.1820    0.0000 C   0  0
   39.0500    4.7690    0.0000 C   0  0
   39.0500    3.9440    0.0000 C   0  0
   38.3350    3.5320    0.0000 C   0  0
   38.3350    2.7070    0.0000 C   0  0
   37.6210    2.2940    0.0000 C   0  0
   37.6210    1.4690    0.0000 C   0  0
   38.3350    1.0570    0.0000 O   0  0
   31.9050   -1.0060    0.0000 C   0  0
   31.1910   -1.4180    0.0000 C   0  0
   30.4760   -1.0060    0.0000 C   0  0
   29.7620   -1.4180    0.0000 C   0  0
   29.0470   -1.0060    0.0000 C   0  0
   28.3330   -1.4180    0.0000 C   0  0
   27.6180   -1.0060    0.0000 C   0  0
   27.6180   -0.1810    0.0000 C   0  0
   28.3330    0.2320    0.0000 C   0  0
   29.0470   -0.1810    0.0000 C   0  0
   29.7620    0.2320    0.0000 C   0  0
   30.4760   -0.1810    0.0000 C   0  0
   31.1910    0.2320    0.0000 C   0  0
   31.9050   -0.1810    0.0000 C   0  0
   32.6200    0.2320    0.0000 C   0  0
   33.3340   -0.1810    0.0000 C   0  0
   34.0490    0.2320    0.0000 C   0  0
   34.7630   -0.1810    0.0000 C   0  0
   34.7630   -1.0060    0.0000 O   0  0
   53.3390    3.9440    0.0000 C   0  0
   54.0540    3.5320    0.0000 C   0  0
   54.0540    2.7070    0.0000 C   0  0
   54.7680    2.2940    0.0000 C   0  0
   54.7680    1.4690    0.0000 C   0  0
   55.4830    1.0570    0.0000 C   0  0
   55.4830    0.2320    0.0000 C   0  0
   54.7680   -0.1810    0.0000 C   0  0
   54.0540    0.2320    0.0000 C   0  0
   53.3390   -0.1810    0.0000 C   0  0
   52.6250    0.2320    0.0000 C   0  0
   51.9100   -0.1810    0.0000 C   0  0
   51.1960    0.2320    0.0000 C   0  0
   50.4810   -0.1810    0.0000 C   0  0
   49.7670    0.2320    0.0000 C   0  0
   49.0520   -0.1810    0.0000 C   0  0
   48.3380    0.2320    0.0000 C   0  0
   47.6240   -0.1810    0.0000 C   0  0
   47.6240   -1.0060    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 80  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 99  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10226

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16840

> <Molecular_Formula>
C81H148O17P2

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1455.019179

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.2670   -0.5170    0.0000 C   0  0
   40.5520   -0.9300    0.0000 C   0  0  2  0  0  0
   39.8380   -0.5170    0.0000 C   0  0
   41.9810   -0.9300    0.0000 O   0  0
   39.1230   -0.9300    0.0000 O   0  0
   40.5520   -1.7540    0.0000 O   0  0
   36.9800   -0.5170    0.0000 C   0  0
   36.2660   -0.1040    0.0000 C   0  0  1  0  0  0
   35.5510   -0.5170    0.0000 C   0  0
   37.6940   -0.1040    0.0000 O   0  0
   34.8360   -0.1040    0.0000 O   0  0
   36.2660    0.7200    0.0000 O   0  0
   38.4090   -0.5170    0.0000 P   0  0
   37.9960   -1.2320    0.0000 O   0  0
   38.8210    0.1980    0.0000 O   0  0
   44.1250   -0.5170    0.0000 C   0  0
   44.8390   -0.1040    0.0000 C   0  0  1  0  0  0
   45.5540   -0.5170    0.0000 C   0  0
   43.4100   -0.1040    0.0000 O   0  0
   46.2680   -0.1040    0.0000 O   0  0
   44.8390    0.7200    0.0000 O   0  0
   42.6960   -0.5170    0.0000 P   0  0
   42.2830    0.1980    0.0000 O   0  0
   43.1080   -1.2320    0.0000 O   0  0
   33.4080   -2.5800    0.0000 C   0  0
   33.4080   -1.7540    0.0000 C   0  0
   32.6930   -1.3420    0.0000 C   0  0
   31.9790   -1.7540    0.0000 C   0  0
   31.2640   -1.3420    0.0000 C   0  0
   30.5500   -1.7540    0.0000 C   0  0
   29.8350   -1.3420    0.0000 C   0  0
   29.1210   -1.7540    0.0000 C   0  0
   28.4060   -1.3420    0.0000 C   0  0
   28.4060   -0.5170    0.0000 C   0  0
   29.1210   -0.1040    0.0000 C   0  0
   29.8350   -0.5170    0.0000 C   0  0
   30.5500   -0.1040    0.0000 C   0  0
   31.2640   -0.5170    0.0000 C   0  0
   31.9790   -0.1040    0.0000 C   0  0
   32.6930   -0.5170    0.0000 C   0  0
   33.4080   -0.1040    0.0000 C   0  0
   34.1220   -0.5170    0.0000 C   0  0
   34.1220   -1.3420    0.0000 O   0  0
   50.5550    4.8460    0.0000 C   0  0
   51.2690    4.4330    0.0000 C   0  0
   51.2690    3.6080    0.0000 C   0  0
   51.9840    3.1960    0.0000 C   0  0
   51.9840    2.3700    0.0000 C   0  0
   52.6980    1.9580    0.0000 C   0  0
   52.6980    1.1330    0.0000 C   0  0
   53.4130    0.7200    0.0000 C   0  0
   53.4130   -0.1040    0.0000 C   0  0
   52.6980   -0.5170    0.0000 C   0  0
   51.9840   -0.1040    0.0000 C   0  0
   51.2690   -0.5170    0.0000 C   0  0
   50.5550   -0.1040    0.0000 C   0  0
   49.8400   -0.5170    0.0000 C   0  0
   49.1260   -0.1040    0.0000 C   0  0
   48.4120   -0.5170    0.0000 C   0  0
   47.6970   -0.1040    0.0000 C   0  0
   46.9820   -0.5170    0.0000 C   0  0
   46.9820   -1.3420    0.0000 O   0  0
   34.1220    6.9080    0.0000 C   0  0
   34.8360    7.3200    0.0000 C   0  0
   35.5510    6.9080    0.0000 C   0  0
   36.2660    7.3200    0.0000 C   0  0
   36.9800    6.9080    0.0000 C   0  0
   37.6940    7.3200    0.0000 C   0  0
   38.4090    6.9080    0.0000 C   0  0
   39.1230    7.3200    0.0000 C   0  0
   39.8380    6.9080    0.0000 C   0  0
   39.8380    6.0830    0.0000 C   0  0
   39.1230    5.6700    0.0000 C   0  0
   39.1230    4.8460    0.0000 C   0  0
   38.4090    4.4330    0.0000 C   0  0
   38.4090    3.6080    0.0000 C   0  0
   37.6940    3.1960    0.0000 C   0  0
   37.6940    2.3700    0.0000 C   0  0
   36.9800    1.9580    0.0000 C   0  0
   36.9800    1.1330    0.0000 C   0  0
   37.6940    0.7200    0.0000 O   0  0
   44.8390    5.6700    0.0000 C   0  0
   45.5540    6.0830    0.0000 C   0  0
   45.5540    6.9080    0.0000 C   0  0
   46.2680    7.3200    0.0000 C   0  0
   46.2680    8.1460    0.0000 C   0  0
   46.9820    8.5580    0.0000 C   0  0
   47.6970    8.1460    0.0000 C   0  0
   47.6970    7.3200    0.0000 C   0  0
   48.4120    6.9080    0.0000 C   0  0
   48.4120    6.0830    0.0000 C   0  0
   47.6970    5.6700    0.0000 C   0  0
   47.6970    4.8460    0.0000 C   0  0
   46.9820    4.4330    0.0000 C   0  0
   46.9820    3.6080    0.0000 C   0  0
   46.2680    3.1960    0.0000 C   0  0
   46.2680    2.3700    0.0000 C   0  0
   45.5540    1.9580    0.0000 C   0  0
   45.5540    1.1330    0.0000 C   0  0
   46.2680    0.7200    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:1(9Z)/18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10227

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:1(9Z)/18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16841

> <Molecular_Formula>
C81H148O17P2

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1455.019179

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   21.8350  -17.0720    0.0000 C   0  0
   21.1210  -17.4840    0.0000 C   0  0  2  0  0  0
   20.4060  -17.0720    0.0000 C   0  0
   22.5500  -17.4840    0.0000 O   0  0
   19.6920  -17.4840    0.0000 O   0  0
   21.1210  -18.3090    0.0000 O   0  0
   17.5490  -17.0720    0.0000 C   0  0
   16.8340  -16.6590    0.0000 C   0  0  1  0  0  0
   16.8340  -15.8340    0.0000 C   0  0
   18.2630  -16.6590    0.0000 O   0  0
   16.1200  -15.4220    0.0000 O   0  0
   16.1200  -17.0720    0.0000 O   0  0
   18.9780  -17.0720    0.0000 P   0  0
   19.3900  -16.3570    0.0000 O   0  0
   18.5650  -17.7860    0.0000 O   0  0
   24.6930  -17.0720    0.0000 C   0  0
   25.4080  -16.6590    0.0000 C   0  0  1  0  0  0
   25.4080  -15.8340    0.0000 C   0  0
   23.9790  -16.6590    0.0000 O   0  0
   24.6930  -15.4220    0.0000 O   0  0
   26.1220  -17.0720    0.0000 O   0  0
   23.2640  -17.0720    0.0000 P   0  0
   23.6770  -17.7860    0.0000 O   0  0
   22.8520  -16.3570    0.0000 O   0  0
   11.8330  -12.9470    0.0000 C   0  0
   11.8330  -12.1220    0.0000 C   0  0
   11.1180  -11.7090    0.0000 C   0  0
   11.1180  -10.8840    0.0000 C   0  0
   10.4040  -10.4720    0.0000 C   0  0
   10.4040   -9.6470    0.0000 C   0  0
   11.1180   -9.2340    0.0000 C   0  0
   11.8330   -9.6470    0.0000 C   0  0
   12.5470   -9.2340    0.0000 C   0  0
   13.2620   -9.6470    0.0000 C   0  0
   13.2620  -10.4720    0.0000 C   0  0
   13.9760  -10.8840    0.0000 C   0  0
   13.9760  -11.7090    0.0000 C   0  0
   14.6910  -12.1220    0.0000 C   0  0
   14.6910  -12.9470    0.0000 C   0  0
   15.4050  -13.3590    0.0000 C   0  0
   15.4050  -14.1840    0.0000 C   0  0
   16.1200  -14.5970    0.0000 C   0  0
   16.8340  -14.1840    0.0000 O   0  0
   37.5540  -17.0720    0.0000 C   0  0
   36.8390  -16.6590    0.0000 C   0  0
   36.1250  -17.0720    0.0000 C   0  0
   35.4100  -16.6590    0.0000 C   0  0
   34.6960  -17.0720    0.0000 C   0  0
   33.9810  -16.6590    0.0000 C   0  0
   33.2670  -17.0720    0.0000 C   0  0
   32.5520  -16.6590    0.0000 C   0  0
   31.8380  -17.0720    0.0000 C   0  0
   31.1240  -16.6590    0.0000 C   0  0
   30.4090  -17.0720    0.0000 C   0  0
   29.6950  -16.6590    0.0000 C   0  0
   28.9800  -17.0720    0.0000 C   0  0
   28.2660  -16.6590    0.0000 C   0  0
   27.5510  -17.0720    0.0000 C   0  0
   26.8370  -16.6590    0.0000 C   0  0
   26.8370  -15.8340    0.0000 O   0  0
    9.6890  -20.7840    0.0000 C   0  0
    8.9750  -20.3720    0.0000 C   0  0
    8.9750  -19.5470    0.0000 C   0  0
    8.2600  -19.1340    0.0000 C   0  0
    8.2600  -18.3090    0.0000 C   0  0
    7.5460  -17.8970    0.0000 C   0  0
    7.5460  -17.0720    0.0000 C   0  0
    8.2600  -16.6590    0.0000 C   0  0
    8.9750  -17.0720    0.0000 C   0  0
    9.6890  -16.6590    0.0000 C   0  0
   10.4040  -17.0720    0.0000 C   0  0
   11.1180  -16.6590    0.0000 C   0  0
   11.8330  -17.0720    0.0000 C   0  0
   12.5470  -16.6590    0.0000 C   0  0
   13.2620  -17.0720    0.0000 C   0  0
   13.9760  -16.6590    0.0000 C   0  0
   14.6910  -17.0720    0.0000 C   0  0
   15.4050  -16.6590    0.0000 C   0  0
   15.4050  -15.8340    0.0000 O   0  0
   18.2630  -11.7090    0.0000 C   0  0
   18.2630  -10.8840    0.0000 C   0  0
   18.9780  -10.4720    0.0000 C   0  0
   18.9780   -9.6470    0.0000 C   0  0
   19.6920   -9.2340    0.0000 C   0  0
   19.6920   -8.4090    0.0000 C   0  0
   20.4060   -7.9970    0.0000 C   0  0
   21.1210   -8.4090    0.0000 C   0  0
   21.1210   -9.2340    0.0000 C   0  0
   21.8350   -9.6470    0.0000 C   0  0
   21.8350  -10.4720    0.0000 C   0  0
   22.5500  -10.8840    0.0000 C   0  0
   22.5500  -11.7090    0.0000 C   0  0
   23.2640  -12.1220    0.0000 C   0  0
   23.2640  -12.9470    0.0000 C   0  0
   23.9790  -13.3590    0.0000 C   0  0
   23.9790  -14.1840    0.0000 C   0  0
   24.6930  -14.5970    0.0000 C   0  0
   25.4080  -14.1840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 78  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 97  1  0
 21 59  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:0)

> <Source_Id>
HMDB10228

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16842

> <Molecular_Formula>
C79H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1429.003529

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   38.2620   -3.6500    0.0000 C   0  0
   37.5470   -4.0620    0.0000 C   0  0  2  0  0  0
   36.8330   -3.6500    0.0000 C   0  0
   38.9760   -4.0620    0.0000 O   0  0
   36.1180   -4.0620    0.0000 O   0  0
   37.5470   -4.8870    0.0000 O   0  0
   33.9750   -3.6500    0.0000 C   0  0
   33.2610   -3.2370    0.0000 C   0  0  1  0  0  0
   33.2610   -2.4120    0.0000 C   0  0
   34.6900   -3.2370    0.0000 O   0  0
   32.5460   -2.0000    0.0000 O   0  0
   32.5460   -3.6500    0.0000 O   0  0
   35.4040   -3.6500    0.0000 P   0  0
   34.9920   -4.3640    0.0000 O   0  0
   35.8160   -2.9350    0.0000 O   0  0
   41.1200   -3.6500    0.0000 C   0  0
   41.8340   -3.2370    0.0000 C   0  0  1  0  0  0
   42.5490   -3.6500    0.0000 C   0  0
   40.4050   -3.2370    0.0000 O   0  0
   43.2630   -3.2370    0.0000 O   0  0
   41.8340   -2.4120    0.0000 O   0  0
   39.6910   -3.6500    0.0000 P   0  0
   39.2780   -2.9350    0.0000 O   0  0
   40.1030   -4.3640    0.0000 O   0  0
   28.2590    0.4760    0.0000 C   0  0
   28.2590    1.3000    0.0000 C   0  0
   27.5450    1.7130    0.0000 C   0  0
   27.5450    2.5380    0.0000 C   0  0
   26.8300    2.9500    0.0000 C   0  0
   26.8300    3.7760    0.0000 C   0  0
   27.5450    4.1880    0.0000 C   0  0
   28.2590    3.7760    0.0000 C   0  0
   28.9740    4.1880    0.0000 C   0  0
   29.6880    3.7760    0.0000 C   0  0
   29.6880    2.9500    0.0000 C   0  0
   30.4030    2.5380    0.0000 C   0  0
   30.4030    1.7130    0.0000 C   0  0
   31.1170    1.3000    0.0000 C   0  0
   31.1170    0.4760    0.0000 C   0  0
   31.8320    0.0630    0.0000 C   0  0
   31.8320   -0.7620    0.0000 C   0  0
   32.5460   -1.1740    0.0000 C   0  0
   33.2610   -0.7620    0.0000 O   0  0
   26.1160   -7.3620    0.0000 C   0  0
   25.4010   -6.9500    0.0000 C   0  0
   25.4010   -6.1240    0.0000 C   0  0
   24.6870   -5.7120    0.0000 C   0  0
   24.6870   -4.8870    0.0000 C   0  0
   23.9720   -4.4740    0.0000 C   0  0
   23.9720   -3.6500    0.0000 C   0  0
   24.6870   -3.2370    0.0000 C   0  0
   25.4010   -3.6500    0.0000 C   0  0
   26.1160   -3.2370    0.0000 C   0  0
   26.8300   -3.6500    0.0000 C   0  0
   27.5450   -3.2370    0.0000 C   0  0
   28.2590   -3.6500    0.0000 C   0  0
   28.9740   -3.2370    0.0000 C   0  0
   29.6880   -3.6500    0.0000 C   0  0
   30.4030   -3.2370    0.0000 C   0  0
   31.1170   -3.6500    0.0000 C   0  0
   31.8320   -3.2370    0.0000 C   0  0
   31.8320   -2.4120    0.0000 O   0  0
   49.6930    0.4760    0.0000 C   0  0
   50.4080    0.0630    0.0000 C   0  0
   50.4080   -0.7620    0.0000 C   0  0
   51.1220   -1.1740    0.0000 C   0  0
   51.1220   -2.0000    0.0000 C   0  0
   51.8370   -2.4120    0.0000 C   0  0
   51.8370   -3.2370    0.0000 C   0  0
   51.1220   -3.6500    0.0000 C   0  0
   50.4080   -3.2370    0.0000 C   0  0
   49.6930   -3.6500    0.0000 C   0  0
   48.9790   -3.2370    0.0000 C   0  0
   48.2640   -3.6500    0.0000 C   0  0
   47.5500   -3.2370    0.0000 C   0  0
   46.8360   -3.6500    0.0000 C   0  0
   46.1210   -3.2370    0.0000 C   0  0
   45.4070   -3.6500    0.0000 C   0  0
   44.6920   -3.2370    0.0000 C   0  0
   43.9780   -3.6500    0.0000 C   0  0
   43.9780   -4.4740    0.0000 O   0  0
   41.1200    3.7760    0.0000 C   0  0
   41.8340    4.1880    0.0000 C   0  0
   42.5490    3.7760    0.0000 C   0  0
   43.2630    4.1880    0.0000 C   0  0
   43.9780    3.7760    0.0000 C   0  0
   44.6920    4.1880    0.0000 C   0  0
   45.4070    3.7760    0.0000 C   0  0
   45.4070    2.9500    0.0000 C   0  0
   44.6920    2.5380    0.0000 C   0  0
   44.6920    1.7130    0.0000 C   0  0
   43.9780    1.3000    0.0000 C   0  0
   43.9780    0.4760    0.0000 C   0  0
   43.2630    0.0630    0.0000 C   0  0
   43.2630   -0.7620    0.0000 C   0  0
   42.5490   -1.1740    0.0000 C   0  0
   42.5490   -2.0000    0.0000 C   0  0
   43.2630   -2.4120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB10229

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16843

> <Molecular_Formula>
C79H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1426.987879

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   21.0080  -15.3010    0.0000 C   0  0
   20.2940  -15.7140    0.0000 C   0  0  2  0  0  0
   19.5800  -15.3010    0.0000 C   0  0
   21.7230  -15.7140    0.0000 O   0  0
   18.8650  -15.7140    0.0000 O   0  0
   20.2940  -16.5380    0.0000 O   0  0
   16.7220  -15.3010    0.0000 C   0  0
   16.0070  -14.8880    0.0000 C   0  0  1  0  0  0
   16.0070  -14.0640    0.0000 C   0  0
   17.4360  -14.8880    0.0000 O   0  0
   15.2930  -13.6510    0.0000 O   0  0
   15.2930  -15.3010    0.0000 O   0  0
   18.1510  -15.3010    0.0000 P   0  0
   18.5630  -14.5860    0.0000 O   0  0
   17.7380  -16.0160    0.0000 O   0  0
   23.8660  -15.3010    0.0000 C   0  0
   24.5810  -14.8880    0.0000 C   0  0  1  0  0  0
   24.5810  -14.0640    0.0000 C   0  0
   23.1520  -14.8880    0.0000 O   0  0
   23.8660  -13.6510    0.0000 O   0  0
   25.2950  -15.3010    0.0000 O   0  0
   22.4380  -15.3010    0.0000 P   0  0
   22.8500  -16.0160    0.0000 O   0  0
   22.0250  -14.5860    0.0000 O   0  0
   11.0060  -11.1760    0.0000 C   0  0
   11.0060  -10.3510    0.0000 C   0  0
   10.2920   -9.9380    0.0000 C   0  0
   10.2920   -9.1140    0.0000 C   0  0
    9.5770   -8.7010    0.0000 C   0  0
    9.5770   -7.8760    0.0000 C   0  0
   10.2920   -7.4640    0.0000 C   0  0
   11.0060   -7.8760    0.0000 C   0  0
   11.7200   -7.4640    0.0000 C   0  0
   12.4350   -7.8760    0.0000 C   0  0
   12.4350   -8.7010    0.0000 C   0  0
   13.1490   -9.1140    0.0000 C   0  0
   13.1490   -9.9380    0.0000 C   0  0
   13.8640  -10.3510    0.0000 C   0  0
   13.8640  -11.1760    0.0000 C   0  0
   14.5780  -11.5880    0.0000 C   0  0
   14.5780  -12.4140    0.0000 C   0  0
   15.2930  -12.8260    0.0000 C   0  0
   16.0070  -12.4140    0.0000 O   0  0
   36.7270  -15.3010    0.0000 C   0  0
   36.0120  -14.8880    0.0000 C   0  0
   35.2980  -15.3010    0.0000 C   0  0
   34.5840  -14.8880    0.0000 C   0  0
   33.8690  -15.3010    0.0000 C   0  0
   33.1540  -14.8880    0.0000 C   0  0
   32.4400  -15.3010    0.0000 C   0  0
   31.7260  -14.8880    0.0000 C   0  0
   31.0110  -15.3010    0.0000 C   0  0
   30.2970  -14.8880    0.0000 C   0  0
   29.5820  -15.3010    0.0000 C   0  0
   28.8680  -14.8880    0.0000 C   0  0
   28.1530  -15.3010    0.0000 C   0  0
   27.4390  -14.8880    0.0000 C   0  0
   26.7240  -15.3010    0.0000 C   0  0
   26.0100  -14.8880    0.0000 C   0  0
   26.0100  -14.0640    0.0000 O   0  0
    8.8620  -19.0140    0.0000 C   0  0
    8.1480  -18.6010    0.0000 C   0  0
    8.1480  -17.7760    0.0000 C   0  0
    7.4340  -17.3640    0.0000 C   0  0
    7.4340  -16.5380    0.0000 C   0  0
    6.7190  -16.1260    0.0000 C   0  0
    6.7190  -15.3010    0.0000 C   0  0
    7.4340  -14.8880    0.0000 C   0  0
    8.1480  -15.3010    0.0000 C   0  0
    8.8620  -14.8880    0.0000 C   0  0
    9.5770  -15.3010    0.0000 C   0  0
   10.2920  -14.8880    0.0000 C   0  0
   11.0060  -15.3010    0.0000 C   0  0
   11.7200  -14.8880    0.0000 C   0  0
   12.4350  -15.3010    0.0000 C   0  0
   13.1490  -14.8880    0.0000 C   0  0
   13.8640  -15.3010    0.0000 C   0  0
   14.5780  -14.8880    0.0000 C   0  0
   14.5780  -14.0640    0.0000 O   0  0
   17.4360  -12.4140    0.0000 C   0  0
   17.4360  -11.5880    0.0000 C   0  0
   18.1510  -11.1760    0.0000 C   0  0
   18.1510  -10.3510    0.0000 C   0  0
   18.8650   -9.9380    0.0000 C   0  0
   18.8650   -9.1140    0.0000 C   0  0
   19.5800   -8.7010    0.0000 C   0  0
   19.5800   -7.8760    0.0000 C   0  0
   20.2940   -7.4640    0.0000 C   0  0
   21.0080   -7.8760    0.0000 C   0  0
   21.0080   -8.7010    0.0000 C   0  0
   21.7230   -9.1140    0.0000 C   0  0
   21.7230   -9.9380    0.0000 C   0  0
   22.4380  -10.3510    0.0000 C   0  0
   22.4380  -11.1760    0.0000 C   0  0
   23.1520  -11.5880    0.0000 C   0  0
   23.1520  -12.4140    0.0000 C   0  0
   23.8660  -12.8260    0.0000 C   0  0
   24.5810  -12.4140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 78  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 97  1  0
 21 59  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:0)

> <Source_Id>
HMDB10230

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16844

> <Molecular_Formula>
C79H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1429.003529

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   37.3370   -2.0340    0.0000 C   0  0
   36.6220   -2.4470    0.0000 C   0  0  2  0  0  0
   35.9080   -2.0340    0.0000 C   0  0
   38.0520   -2.4470    0.0000 O   0  0
   35.1940   -2.4470    0.0000 O   0  0
   36.6220   -3.2720    0.0000 O   0  0
   33.0500   -2.0340    0.0000 C   0  0
   32.3360   -1.6220    0.0000 C   0  0  1  0  0  0
   32.3360   -0.7970    0.0000 C   0  0
   33.7650   -1.6220    0.0000 O   0  0
   31.6210   -0.3840    0.0000 O   0  0
   31.6210   -2.0340    0.0000 O   0  0
   34.4790   -2.0340    0.0000 P   0  0
   34.0670   -2.7490    0.0000 O   0  0
   34.8920   -1.3200    0.0000 O   0  0
   40.1950   -2.0340    0.0000 C   0  0
   40.9090   -1.6220    0.0000 C   0  0  1  0  0  0
   41.6240   -2.0340    0.0000 C   0  0
   39.4800   -1.6220    0.0000 O   0  0
   42.3380   -1.6220    0.0000 O   0  0
   40.9090   -0.7970    0.0000 O   0  0
   38.7660   -2.0340    0.0000 P   0  0
   38.3530   -1.3200    0.0000 O   0  0
   39.1780   -2.7490    0.0000 O   0  0
   27.3340    2.0910    0.0000 C   0  0
   27.3340    2.9160    0.0000 C   0  0
   26.6200    3.3280    0.0000 C   0  0
   26.6200    4.1530    0.0000 C   0  0
   25.9060    4.5660    0.0000 C   0  0
   25.9060    5.3910    0.0000 C   0  0
   26.6200    5.8030    0.0000 C   0  0
   27.3340    5.3910    0.0000 C   0  0
   28.0490    5.8030    0.0000 C   0  0
   28.7630    5.3910    0.0000 C   0  0
   28.7630    4.5660    0.0000 C   0  0
   29.4780    4.1530    0.0000 C   0  0
   29.4780    3.3280    0.0000 C   0  0
   30.1920    2.9160    0.0000 C   0  0
   30.1920    2.0910    0.0000 C   0  0
   30.9070    1.6780    0.0000 C   0  0
   30.9070    0.8530    0.0000 C   0  0
   31.6210    0.4410    0.0000 C   0  0
   32.3360    0.8530    0.0000 O   0  0
   25.1910   -5.7470    0.0000 C   0  0
   24.4760   -5.3340    0.0000 C   0  0
   24.4760   -4.5090    0.0000 C   0  0
   23.7620   -4.0970    0.0000 C   0  0
   23.7620   -3.2720    0.0000 C   0  0
   23.0480   -2.8590    0.0000 C   0  0
   23.0480   -2.0340    0.0000 C   0  0
   23.7620   -1.6220    0.0000 C   0  0
   24.4760   -2.0340    0.0000 C   0  0
   25.1910   -1.6220    0.0000 C   0  0
   25.9060   -2.0340    0.0000 C   0  0
   26.6200   -1.6220    0.0000 C   0  0
   27.3340   -2.0340    0.0000 C   0  0
   28.0490   -1.6220    0.0000 C   0  0
   28.7630   -2.0340    0.0000 C   0  0
   29.4780   -1.6220    0.0000 C   0  0
   30.1920   -2.0340    0.0000 C   0  0
   30.9070   -1.6220    0.0000 C   0  0
   30.9070   -0.7970    0.0000 O   0  0
   46.6250    3.3280    0.0000 C   0  0
   47.3400    2.9160    0.0000 C   0  0
   47.3400    2.0910    0.0000 C   0  0
   48.0540    1.6780    0.0000 C   0  0
   48.0540    0.8530    0.0000 C   0  0
   48.7680    0.4410    0.0000 C   0  0
   48.7680   -0.3840    0.0000 C   0  0
   49.4830   -0.7970    0.0000 C   0  0
   49.4830   -1.6220    0.0000 C   0  0
   48.7680   -2.0340    0.0000 C   0  0
   48.0540   -1.6220    0.0000 C   0  0
   47.3400   -2.0340    0.0000 C   0  0
   46.6250   -1.6220    0.0000 C   0  0
   45.9110   -2.0340    0.0000 C   0  0
   45.1960   -1.6220    0.0000 C   0  0
   44.4820   -2.0340    0.0000 C   0  0
   43.7670   -1.6220    0.0000 C   0  0
   43.0530   -2.0340    0.0000 C   0  0
   43.0530   -2.8590    0.0000 O   0  0
   40.1950    5.3910    0.0000 C   0  0
   40.9090    5.8030    0.0000 C   0  0
   41.6240    5.3910    0.0000 C   0  0
   42.3380    5.8030    0.0000 C   0  0
   43.0530    5.3910    0.0000 C   0  0
   43.7670    5.8030    0.0000 C   0  0
   44.4820    5.3910    0.0000 C   0  0
   44.4820    4.5660    0.0000 C   0  0
   43.7670    4.1530    0.0000 C   0  0
   43.7670    3.3280    0.0000 C   0  0
   43.0530    2.9160    0.0000 C   0  0
   43.0530    2.0910    0.0000 C   0  0
   42.3380    1.6780    0.0000 C   0  0
   42.3380    0.8530    0.0000 C   0  0
   41.6240    0.4410    0.0000 C   0  0
   41.6240   -0.3840    0.0000 C   0  0
   42.3380   -0.7970    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10231

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16845

> <Molecular_Formula>
C79H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1426.987879

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   42.6800  -14.1960    0.0000 C   0  0
   41.9650  -14.6090    0.0000 C   0  0  2  0  0  0
   41.2510  -14.1960    0.0000 C   0  0
   43.3940  -14.6090    0.0000 O   0  0
   40.5360  -14.6090    0.0000 O   0  0
   41.9650  -15.4340    0.0000 O   0  0
   38.3930  -14.1960    0.0000 C   0  0
   37.6790  -13.7840    0.0000 C   0  0  1  0  0  0
   36.9640  -14.1960    0.0000 C   0  0
   39.1080  -13.7840    0.0000 O   0  0
   36.2500  -13.7840    0.0000 O   0  0
   37.6790  -12.9590    0.0000 O   0  0
   39.8220  -14.1960    0.0000 P   0  0
   39.4100  -14.9110    0.0000 O   0  0
   40.2340  -13.4820    0.0000 O   0  0
   45.5380  -14.1960    0.0000 C   0  0
   46.2520  -13.7840    0.0000 C   0  0  1  0  0  0
   46.2520  -12.9590    0.0000 C   0  0
   44.8230  -13.7840    0.0000 O   0  0
   45.5380  -12.5460    0.0000 O   0  0
   46.9670  -14.1960    0.0000 O   0  0
   44.1090  -14.1960    0.0000 P   0  0
   43.6960  -13.4820    0.0000 O   0  0
   44.5210  -14.9110    0.0000 O   0  0
   33.3920  -18.7340    0.0000 C   0  0
   33.3920  -17.9090    0.0000 C   0  0
   32.6770  -17.4960    0.0000 C   0  0
   32.6770  -16.6710    0.0000 C   0  0
   31.9630  -16.2590    0.0000 C   0  0
   31.2480  -16.6710    0.0000 C   0  0
   30.5340  -16.2590    0.0000 C   0  0
   30.5340  -15.4340    0.0000 C   0  0
   29.8190  -15.0210    0.0000 C   0  0
   29.8190  -14.1960    0.0000 C   0  0
   30.5340  -13.7840    0.0000 C   0  0
   31.2480  -14.1960    0.0000 C   0  0
   31.9630  -13.7840    0.0000 C   0  0
   32.6770  -14.1960    0.0000 C   0  0
   33.3920  -13.7840    0.0000 C   0  0
   34.1060  -14.1960    0.0000 C   0  0
   34.8210  -13.7840    0.0000 C   0  0
   35.5350  -14.1960    0.0000 C   0  0
   35.5350  -15.0210    0.0000 O   0  0
   35.5350   -6.7710    0.0000 C   0  0
   36.2500   -6.3590    0.0000 C   0  0
   36.9640   -6.7710    0.0000 C   0  0
   37.6790   -6.3590    0.0000 C   0  0
   38.3930   -6.7710    0.0000 C   0  0
   39.1080   -6.3590    0.0000 C   0  0
   39.8220   -6.7710    0.0000 C   0  0
   40.5360   -6.3590    0.0000 C   0  0
   41.2510   -6.7710    0.0000 C   0  0
   41.2510   -7.5960    0.0000 C   0  0
   40.5360   -8.0090    0.0000 C   0  0
   40.5360   -8.8340    0.0000 C   0  0
   39.8220   -9.2460    0.0000 C   0  0
   39.8220  -10.0710    0.0000 C   0  0
   39.1080  -10.4840    0.0000 C   0  0
   39.1080  -11.3090    0.0000 C   0  0
   38.3930  -11.7210    0.0000 C   0  0
   38.3930  -12.5460    0.0000 C   0  0
   39.1080  -12.9590    0.0000 O   0  0
   58.3980  -14.1960    0.0000 C   0  0
   57.6840  -13.7840    0.0000 C   0  0
   56.9690  -14.1960    0.0000 C   0  0
   56.2550  -13.7840    0.0000 C   0  0
   55.5400  -14.1960    0.0000 C   0  0
   54.8260  -13.7840    0.0000 C   0  0
   54.1110  -14.1960    0.0000 C   0  0
   53.3970  -13.7840    0.0000 C   0  0
   52.6820  -14.1960    0.0000 C   0  0
   51.9680  -13.7840    0.0000 C   0  0
   51.2540  -14.1960    0.0000 C   0  0
   50.5390  -13.7840    0.0000 C   0  0
   49.8250  -14.1960    0.0000 C   0  0
   49.1100  -13.7840    0.0000 C   0  0
   48.3960  -14.1960    0.0000 C   0  0
   47.6810  -13.7840    0.0000 C   0  0
   47.6810  -12.9590    0.0000 O   0  0
   38.3930   -2.6460    0.0000 C   0  0
   39.1080   -3.0590    0.0000 C   0  0
   39.1080   -3.8840    0.0000 C   0  0
   39.8220   -4.2960    0.0000 C   0  0
   39.8220   -5.1210    0.0000 C   0  0
   40.5360   -5.5340    0.0000 C   0  0
   41.2510   -5.1210    0.0000 C   0  0
   41.9650   -5.5340    0.0000 C   0  0
   41.9650   -6.3590    0.0000 C   0  0
   42.6800   -6.7710    0.0000 C   0  0
   42.6800   -7.5960    0.0000 C   0  0
   43.3940   -8.0090    0.0000 C   0  0
   43.3940   -8.8340    0.0000 C   0  0
   44.1090   -9.2460    0.0000 C   0  0
   44.1090  -10.0710    0.0000 C   0  0
   44.8230  -10.4840    0.0000 C   0  0
   44.8230  -11.3090    0.0000 C   0  0
   45.5380  -11.7210    0.0000 C   0  0
   46.2520  -11.3090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 97  1  0
 21 78  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(11Z)/16:0)

> <Source_Id>
HMDB10232

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16846

> <Molecular_Formula>
C79H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1429.003529

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   42.0510   -2.8960    0.0000 C   0  0
   41.3360   -3.3080    0.0000 C   0  0  2  0  0  0
   40.6220   -2.8960    0.0000 C   0  0
   42.7650   -3.3080    0.0000 O   0  0
   39.9080   -3.3080    0.0000 O   0  0
   41.3360   -4.1340    0.0000 O   0  0
   37.7640   -2.8960    0.0000 C   0  0
   37.0500   -2.4840    0.0000 C   0  0  1  0  0  0
   36.3350   -2.8960    0.0000 C   0  0
   38.4780   -2.4840    0.0000 O   0  0
   35.6210   -2.4840    0.0000 O   0  0
   37.0500   -1.6580    0.0000 O   0  0
   39.1930   -2.8960    0.0000 P   0  0
   38.7800   -3.6100    0.0000 O   0  0
   39.6060   -2.1820    0.0000 O   0  0
   44.9090   -2.8960    0.0000 C   0  0
   45.6230   -2.4840    0.0000 C   0  0  1  0  0  0
   46.3380   -2.8960    0.0000 C   0  0
   44.1940   -2.4840    0.0000 O   0  0
   47.0520   -2.4840    0.0000 O   0  0
   45.6230   -1.6580    0.0000 O   0  0
   43.4800   -2.8960    0.0000 P   0  0
   43.0670   -2.1820    0.0000 O   0  0
   43.8920   -3.6100    0.0000 O   0  0
   32.7630   -7.4340    0.0000 C   0  0
   32.7630   -6.6080    0.0000 C   0  0
   32.0480   -6.1960    0.0000 C   0  0
   32.0480   -5.3710    0.0000 C   0  0
   31.3340   -4.9580    0.0000 C   0  0
   30.6190   -5.3710    0.0000 C   0  0
   29.9050   -4.9580    0.0000 C   0  0
   29.9050   -4.1340    0.0000 C   0  0
   29.1900   -3.7210    0.0000 C   0  0
   29.1900   -2.8960    0.0000 C   0  0
   29.9050   -2.4840    0.0000 C   0  0
   30.6190   -2.8960    0.0000 C   0  0
   31.3340   -2.4840    0.0000 C   0  0
   32.0480   -2.8960    0.0000 C   0  0
   32.7630   -2.4840    0.0000 C   0  0
   33.4770   -2.8960    0.0000 C   0  0
   34.1920   -2.4840    0.0000 C   0  0
   34.9060   -2.8960    0.0000 C   0  0
   34.9060   -3.7210    0.0000 O   0  0
   34.9060    4.5290    0.0000 C   0  0
   35.6210    4.9420    0.0000 C   0  0
   36.3350    4.5290    0.0000 C   0  0
   37.0500    4.9420    0.0000 C   0  0
   37.7640    4.5290    0.0000 C   0  0
   38.4780    4.9420    0.0000 C   0  0
   39.1930    4.5290    0.0000 C   0  0
   39.9080    4.9420    0.0000 C   0  0
   40.6220    4.5290    0.0000 C   0  0
   40.6220    3.7040    0.0000 C   0  0
   39.9080    3.2920    0.0000 C   0  0
   39.9080    2.4660    0.0000 C   0  0
   39.1930    2.0540    0.0000 C   0  0
   39.1930    1.2290    0.0000 C   0  0
   38.4780    0.8160    0.0000 C   0  0
   38.4780   -0.0080    0.0000 C   0  0
   37.7640   -0.4210    0.0000 C   0  0
   37.7640   -1.2460    0.0000 C   0  0
   38.4780   -1.6580    0.0000 O   0  0
   53.4820    1.2290    0.0000 C   0  0
   54.1970    0.8160    0.0000 C   0  0
   54.1970   -0.0080    0.0000 C   0  0
   54.9110   -0.4210    0.0000 C   0  0
   54.9110   -1.2460    0.0000 C   0  0
   55.6260   -1.6580    0.0000 C   0  0
   55.6260   -2.4840    0.0000 C   0  0
   54.9110   -2.8960    0.0000 C   0  0
   54.1970   -2.4840    0.0000 C   0  0
   53.4820   -2.8960    0.0000 C   0  0
   52.7680   -2.4840    0.0000 C   0  0
   52.0540   -2.8960    0.0000 C   0  0
   51.3390   -2.4840    0.0000 C   0  0
   50.6250   -2.8960    0.0000 C   0  0
   49.9100   -2.4840    0.0000 C   0  0
   49.1960   -2.8960    0.0000 C   0  0
   48.4810   -2.4840    0.0000 C   0  0
   47.7670   -2.8960    0.0000 C   0  0
   47.7670   -3.7210    0.0000 O   0  0
   44.9090    4.5290    0.0000 C   0  0
   45.6230    4.9420    0.0000 C   0  0
   46.3380    4.5290    0.0000 C   0  0
   47.0520    4.9420    0.0000 C   0  0
   47.7670    4.5290    0.0000 C   0  0
   48.4810    4.9420    0.0000 C   0  0
   49.1960    4.5290    0.0000 C   0  0
   49.1960    3.7040    0.0000 C   0  0
   48.4810    3.2920    0.0000 C   0  0
   48.4810    2.4660    0.0000 C   0  0
   47.7670    2.0540    0.0000 C   0  0
   47.7670    1.2290    0.0000 C   0  0
   47.0520    0.8160    0.0000 C   0  0
   47.0520   -0.0080    0.0000 C   0  0
   46.3380   -0.4210    0.0000 C   0  0
   46.3380   -1.2460    0.0000 C   0  0
   47.0520   -1.6580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB10233

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16847

> <Molecular_Formula>
C79H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1426.987879

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   39.9010  -13.3490    0.0000 C   0  0
   39.1860  -13.7620    0.0000 C   0  0  2  0  0  0
   38.4720  -13.3490    0.0000 C   0  0
   40.6150  -13.7620    0.0000 O   0  0
   37.7580  -13.7620    0.0000 O   0  0
   39.1860  -14.5870    0.0000 O   0  0
   35.6140  -13.3490    0.0000 C   0  0
   34.9000  -12.9370    0.0000 C   0  0  1  0  0  0
   34.1850  -13.3490    0.0000 C   0  0
   36.3290  -12.9370    0.0000 O   0  0
   33.4710  -12.9370    0.0000 O   0  0
   34.9000  -12.1120    0.0000 O   0  0
   37.0430  -13.3490    0.0000 P   0  0
   36.6310  -14.0640    0.0000 O   0  0
   37.4560  -12.6350    0.0000 O   0  0
   42.7590  -13.3490    0.0000 C   0  0
   43.4730  -12.9370    0.0000 C   0  0  1  0  0  0
   43.4730  -12.1120    0.0000 C   0  0
   42.0440  -12.9370    0.0000 O   0  0
   42.7590  -11.6990    0.0000 O   0  0
   44.1880  -13.3490    0.0000 O   0  0
   41.3300  -13.3490    0.0000 P   0  0
   40.9170  -12.6350    0.0000 O   0  0
   41.7420  -14.0640    0.0000 O   0  0
   30.6130  -17.8870    0.0000 C   0  0
   30.6130  -17.0620    0.0000 C   0  0
   29.8980  -16.6490    0.0000 C   0  0
   29.8980  -15.8240    0.0000 C   0  0
   29.1840  -15.4120    0.0000 C   0  0
   28.4690  -15.8240    0.0000 C   0  0
   27.7550  -15.4120    0.0000 C   0  0
   27.7550  -14.5870    0.0000 C   0  0
   27.0400  -14.1740    0.0000 C   0  0
   27.0400  -13.3490    0.0000 C   0  0
   27.7550  -12.9370    0.0000 C   0  0
   28.4690  -13.3490    0.0000 C   0  0
   29.1840  -12.9370    0.0000 C   0  0
   29.8980  -13.3490    0.0000 C   0  0
   30.6130  -12.9370    0.0000 C   0  0
   31.3270  -13.3490    0.0000 C   0  0
   32.0420  -12.9370    0.0000 C   0  0
   32.7560  -13.3490    0.0000 C   0  0
   32.7560  -14.1740    0.0000 O   0  0
   42.0440  -12.1120    0.0000 C   0  0
   41.3300  -11.6990    0.0000 C   0  0
   41.3300  -10.8740    0.0000 C   0  0
   40.6150  -10.4620    0.0000 C   0  0
   40.6150   -9.6370    0.0000 C   0  0
   39.9010   -9.2240    0.0000 C   0  0
   39.9010   -8.3990    0.0000 C   0  0
   39.1860   -7.9870    0.0000 C   0  0
   39.1860   -7.1620    0.0000 C   0  0
   38.4720   -6.7490    0.0000 C   0  0
   37.7580   -7.1620    0.0000 C   0  0
   37.7580   -7.9870    0.0000 C   0  0
   37.0430   -8.3990    0.0000 C   0  0
   37.0430   -9.2240    0.0000 C   0  0
   36.3290   -9.6370    0.0000 C   0  0
   36.3290  -10.4620    0.0000 C   0  0
   35.6140  -10.8740    0.0000 C   0  0
   35.6140  -11.6990    0.0000 C   0  0
   36.3290  -12.1120    0.0000 O   0  0
   35.6140   -1.7990    0.0000 C   0  0
   36.3290   -2.2120    0.0000 C   0  0
   36.3290   -3.0370    0.0000 C   0  0
   37.0430   -3.4490    0.0000 C   0  0
   37.0430   -4.2740    0.0000 C   0  0
   37.7580   -4.6870    0.0000 C   0  0
   37.7580   -5.5120    0.0000 C   0  0
   38.4720   -5.9240    0.0000 C   0  0
   39.1860   -5.5120    0.0000 C   0  0
   39.9010   -5.9240    0.0000 C   0  0
   39.9010   -6.7490    0.0000 C   0  0
   40.6150   -7.1620    0.0000 C   0  0
   40.6150   -7.9870    0.0000 C   0  0
   41.3300   -8.3990    0.0000 C   0  0
   41.3300   -9.2240    0.0000 C   0  0
   42.0440   -9.6370    0.0000 C   0  0
   42.0440  -10.4620    0.0000 C   0  0
   42.7590  -10.8740    0.0000 C   0  0
   43.4730  -10.4620    0.0000 O   0  0
   55.6190  -13.3490    0.0000 C   0  0
   54.9050  -12.9370    0.0000 C   0  0
   54.1900  -13.3490    0.0000 C   0  0
   53.4760  -12.9370    0.0000 C   0  0
   52.7620  -13.3490    0.0000 C   0  0
   52.0470  -12.9370    0.0000 C   0  0
   51.3320  -13.3490    0.0000 C   0  0
   50.6180  -12.9370    0.0000 C   0  0
   49.9040  -13.3490    0.0000 C   0  0
   49.1890  -12.9370    0.0000 C   0  0
   48.4750  -13.3490    0.0000 C   0  0
   47.7600  -12.9370    0.0000 C   0  0
   47.0460  -13.3490    0.0000 C   0  0
   46.3310  -12.9370    0.0000 C   0  0
   45.6170  -13.3490    0.0000 C   0  0
   44.9020  -12.9370    0.0000 C   0  0
   44.9020  -12.1120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0)

> <Source_Id>
HMDB10234

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16848

> <Molecular_Formula>
C79H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1429.003529

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   38.9170   -1.5050    0.0000 C   0  0
   38.2020   -1.9170    0.0000 C   0  0  2  0  0  0
   37.4880   -1.5050    0.0000 C   0  0
   39.6310   -1.9170    0.0000 O   0  0
   36.7730   -1.9170    0.0000 O   0  0
   38.2020   -2.7420    0.0000 O   0  0
   34.6300   -1.5050    0.0000 C   0  0
   33.9150   -1.0920    0.0000 C   0  0  1  0  0  0
   33.2010   -1.5050    0.0000 C   0  0
   35.3440   -1.0920    0.0000 O   0  0
   32.4860   -1.0920    0.0000 O   0  0
   33.9150   -0.2670    0.0000 O   0  0
   36.0590   -1.5050    0.0000 P   0  0
   35.6460   -2.2190    0.0000 O   0  0
   36.4710   -0.7900    0.0000 O   0  0
   41.7750   -1.5050    0.0000 C   0  0
   42.4890   -1.0920    0.0000 C   0  0  1  0  0  0
   43.2040   -1.5050    0.0000 C   0  0
   41.0600   -1.0920    0.0000 O   0  0
   43.9180   -1.0920    0.0000 O   0  0
   42.4890   -0.2670    0.0000 O   0  0
   40.3460   -1.5050    0.0000 P   0  0
   39.9330   -0.7900    0.0000 O   0  0
   40.7580   -2.2190    0.0000 O   0  0
   29.6290   -6.0420    0.0000 C   0  0
   29.6290   -5.2170    0.0000 C   0  0
   28.9140   -4.8050    0.0000 C   0  0
   28.9140   -3.9800    0.0000 C   0  0
   28.2000   -3.5670    0.0000 C   0  0
   27.4850   -3.9800    0.0000 C   0  0
   26.7710   -3.5670    0.0000 C   0  0
   26.7710   -2.7420    0.0000 C   0  0
   26.0560   -2.3300    0.0000 C   0  0
   26.0560   -1.5050    0.0000 C   0  0
   26.7710   -1.0920    0.0000 C   0  0
   27.4850   -1.5050    0.0000 C   0  0
   28.2000   -1.0920    0.0000 C   0  0
   28.9140   -1.5050    0.0000 C   0  0
   29.6290   -1.0920    0.0000 C   0  0
   30.3430   -1.5050    0.0000 C   0  0
   31.0580   -1.0920    0.0000 C   0  0
   31.7720   -1.5050    0.0000 C   0  0
   31.7720   -2.3300    0.0000 O   0  0
   31.7720    5.9200    0.0000 C   0  0
   32.4860    6.3330    0.0000 C   0  0
   33.2010    5.9200    0.0000 C   0  0
   33.9150    6.3330    0.0000 C   0  0
   34.6300    5.9200    0.0000 C   0  0
   35.3440    6.3330    0.0000 C   0  0
   36.0590    5.9200    0.0000 C   0  0
   36.7730    6.3330    0.0000 C   0  0
   37.4880    5.9200    0.0000 C   0  0
   37.4880    5.0950    0.0000 C   0  0
   36.7730    4.6830    0.0000 C   0  0
   36.7730    3.8580    0.0000 C   0  0
   36.0590    3.4450    0.0000 C   0  0
   36.0590    2.6200    0.0000 C   0  0
   35.3440    2.2080    0.0000 C   0  0
   35.3440    1.3830    0.0000 C   0  0
   34.6300    0.9700    0.0000 C   0  0
   34.6300    0.1450    0.0000 C   0  0
   35.3440   -0.2670    0.0000 O   0  0
   48.2050    3.8580    0.0000 C   0  0
   48.9190    3.4450    0.0000 C   0  0
   48.9190    2.6200    0.0000 C   0  0
   49.6340    2.2080    0.0000 C   0  0
   49.6340    1.3830    0.0000 C   0  0
   50.3480    0.9700    0.0000 C   0  0
   50.3480    0.1450    0.0000 C   0  0
   51.0630   -0.2670    0.0000 C   0  0
   51.0630   -1.0920    0.0000 C   0  0
   50.3480   -1.5050    0.0000 C   0  0
   49.6340   -1.0920    0.0000 C   0  0
   48.9190   -1.5050    0.0000 C   0  0
   48.2050   -1.0920    0.0000 C   0  0
   47.4900   -1.5050    0.0000 C   0  0
   46.7760   -1.0920    0.0000 C   0  0
   46.0610   -1.5050    0.0000 C   0  0
   45.3470   -1.0920    0.0000 C   0  0
   44.6320   -1.5050    0.0000 C   0  0
   44.6320   -2.3300    0.0000 O   0  0
   41.7750    5.9200    0.0000 C   0  0
   42.4890    6.3330    0.0000 C   0  0
   43.2040    5.9200    0.0000 C   0  0
   43.9180    6.3330    0.0000 C   0  0
   44.6320    5.9200    0.0000 C   0  0
   45.3470    6.3330    0.0000 C   0  0
   46.0610    5.9200    0.0000 C   0  0
   46.0610    5.0950    0.0000 C   0  0
   45.3470    4.6830    0.0000 C   0  0
   45.3470    3.8580    0.0000 C   0  0
   44.6320    3.4450    0.0000 C   0  0
   44.6320    2.6200    0.0000 C   0  0
   43.9180    2.2080    0.0000 C   0  0
   43.9180    1.3830    0.0000 C   0  0
   43.2040    0.9700    0.0000 C   0  0
   43.2040    0.1450    0.0000 C   0  0
   43.9180   -0.2670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10235

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16849

> <Molecular_Formula>
C79H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1426.987879

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   40.2210  -14.1300    0.0000 C   0  0
   39.5070  -14.5420    0.0000 C   0  0  2  0  0  0
   38.7920  -14.1300    0.0000 C   0  0
   40.9360  -14.5420    0.0000 O   0  0
   38.0780  -14.5420    0.0000 O   0  0
   39.5070  -15.3680    0.0000 O   0  0
   35.9340  -14.1300    0.0000 C   0  0
   35.2200  -13.7180    0.0000 C   0  0  1  0  0  0
   34.5050  -14.1300    0.0000 C   0  0
   36.6490  -13.7180    0.0000 O   0  0
   33.7910  -13.7180    0.0000 O   0  0
   35.2200  -12.8920    0.0000 O   0  0
   37.3630  -14.1300    0.0000 P   0  0
   36.9510  -14.8440    0.0000 O   0  0
   37.7760  -13.4160    0.0000 O   0  0
   43.0790  -14.1300    0.0000 C   0  0
   43.7940  -13.7180    0.0000 C   0  0  1  0  0  0
   43.7940  -12.8920    0.0000 C   0  0
   42.3650  -13.7180    0.0000 O   0  0
   43.0790  -12.4800    0.0000 O   0  0
   44.5080  -14.1300    0.0000 O   0  0
   41.6500  -14.1300    0.0000 P   0  0
   41.2380  -13.4160    0.0000 O   0  0
   42.0630  -14.8440    0.0000 O   0  0
   28.0750   -8.7680    0.0000 C   0  0
   27.3610   -9.1800    0.0000 C   0  0
   27.3610  -10.0050    0.0000 C   0  0
   26.6460  -10.4180    0.0000 C   0  0
   26.6460  -11.2420    0.0000 C   0  0
   25.9320  -11.6550    0.0000 C   0  0
   25.9320  -12.4800    0.0000 C   0  0
   26.6460  -12.8920    0.0000 C   0  0
   26.6460  -13.7180    0.0000 C   0  0
   27.3610  -14.1300    0.0000 C   0  0
   28.0750  -13.7180    0.0000 C   0  0
   28.7900  -14.1300    0.0000 C   0  0
   29.5040  -13.7180    0.0000 C   0  0
   30.2190  -14.1300    0.0000 C   0  0
   30.9330  -13.7180    0.0000 C   0  0
   31.6480  -14.1300    0.0000 C   0  0
   32.3620  -13.7180    0.0000 C   0  0
   33.0760  -14.1300    0.0000 C   0  0
   33.0760  -14.9550    0.0000 O   0  0
   35.2200   -7.9420    0.0000 C   0  0
   35.9340   -7.5300    0.0000 C   0  0
   35.9340   -6.7050    0.0000 C   0  0
   36.6490   -6.2920    0.0000 C   0  0
   36.6490   -5.4680    0.0000 C   0  0
   37.3630   -5.0550    0.0000 C   0  0
   38.0780   -5.4680    0.0000 C   0  0
   38.0780   -6.2920    0.0000 C   0  0
   37.3630   -6.7050    0.0000 C   0  0
   37.3630   -7.5300    0.0000 C   0  0
   38.0780   -7.9420    0.0000 C   0  0
   38.0780   -8.7680    0.0000 C   0  0
   37.3630   -9.1800    0.0000 C   0  0
   37.3630  -10.0050    0.0000 C   0  0
   36.6490  -10.4180    0.0000 C   0  0
   36.6490  -11.2420    0.0000 C   0  0
   35.9340  -11.6550    0.0000 C   0  0
   35.9340  -12.4800    0.0000 C   0  0
   36.6490  -12.8920    0.0000 O   0  0
   55.9400  -14.1300    0.0000 C   0  0
   55.2250  -13.7180    0.0000 C   0  0
   54.5110  -14.1300    0.0000 C   0  0
   53.7960  -13.7180    0.0000 C   0  0
   53.0820  -14.1300    0.0000 C   0  0
   52.3670  -13.7180    0.0000 C   0  0
   51.6530  -14.1300    0.0000 C   0  0
   50.9380  -13.7180    0.0000 C   0  0
   50.2240  -14.1300    0.0000 C   0  0
   49.5090  -13.7180    0.0000 C   0  0
   48.7950  -14.1300    0.0000 C   0  0
   48.0800  -13.7180    0.0000 C   0  0
   47.3660  -14.1300    0.0000 C   0  0
   46.6510  -13.7180    0.0000 C   0  0
   45.9370  -14.1300    0.0000 C   0  0
   45.2220  -13.7180    0.0000 C   0  0
   45.2220  -12.8920    0.0000 O   0  0
   44.5080   -5.0550    0.0000 C   0  0
   43.7940   -5.4680    0.0000 C   0  0
   43.0790   -5.0550    0.0000 C   0  0
   42.3650   -5.4680    0.0000 C   0  0
   41.6500   -5.0550    0.0000 C   0  0
   40.9360   -5.4680    0.0000 C   0  0
   40.2210   -5.0550    0.0000 C   0  0
   39.5070   -5.4680    0.0000 C   0  0
   39.5070   -6.2920    0.0000 C   0  0
   40.2210   -6.7050    0.0000 C   0  0
   40.2210   -7.5300    0.0000 C   0  0
   40.9360   -7.9420    0.0000 C   0  0
   40.9360   -8.7680    0.0000 C   0  0
   41.6500   -9.1800    0.0000 C   0  0
   41.6500  -10.0050    0.0000 C   0  0
   42.3650  -10.4180    0.0000 C   0  0
   42.3650  -11.2420    0.0000 C   0  0
   43.0790  -11.6550    0.0000 C   0  0
   43.7940  -11.2420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 97  1  0
 21 78  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/16:0)

> <Source_Id>
HMDB10236

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16850

> <Molecular_Formula>
C79H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1426.987879

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   39.2860   -3.0490    0.0000 C   0  0
   38.5710   -3.4620    0.0000 C   0  0  2  0  0  0
   37.8570   -3.0490    0.0000 C   0  0
   40.0000   -3.4620    0.0000 O   0  0
   37.1420   -3.4620    0.0000 O   0  0
   38.5710   -4.2870    0.0000 O   0  0
   34.9990   -3.0490    0.0000 C   0  0
   34.2850   -2.6370    0.0000 C   0  0  1  0  0  0
   33.5700   -3.0490    0.0000 C   0  0
   35.7140   -2.6370    0.0000 O   0  0
   32.8560   -2.6370    0.0000 O   0  0
   34.2850   -1.8120    0.0000 O   0  0
   36.4280   -3.0490    0.0000 P   0  0
   36.0160   -3.7640    0.0000 O   0  0
   36.8400   -2.3350    0.0000 O   0  0
   42.1440   -3.0490    0.0000 C   0  0
   42.8580   -2.6370    0.0000 C   0  0  1  0  0  0
   43.5730   -3.0490    0.0000 C   0  0
   41.4290   -2.6370    0.0000 O   0  0
   44.2870   -2.6370    0.0000 O   0  0
   42.8580   -1.8120    0.0000 O   0  0
   40.7150   -3.0490    0.0000 P   0  0
   40.3020   -2.3350    0.0000 O   0  0
   41.1270   -3.7640    0.0000 O   0  0
   29.9980   -7.5870    0.0000 C   0  0
   29.9980   -6.7620    0.0000 C   0  0
   29.2830   -6.3490    0.0000 C   0  0
   29.2830   -5.5240    0.0000 C   0  0
   28.5690   -5.1120    0.0000 C   0  0
   27.8540   -5.5240    0.0000 C   0  0
   27.1400   -5.1120    0.0000 C   0  0
   27.1400   -4.2870    0.0000 C   0  0
   26.4250   -3.8740    0.0000 C   0  0
   26.4250   -3.0490    0.0000 C   0  0
   27.1400   -2.6370    0.0000 C   0  0
   27.8540   -3.0490    0.0000 C   0  0
   28.5690   -2.6370    0.0000 C   0  0
   29.2830   -3.0490    0.0000 C   0  0
   29.9980   -2.6370    0.0000 C   0  0
   30.7120   -3.0490    0.0000 C   0  0
   31.4270   -2.6370    0.0000 C   0  0
   32.1410   -3.0490    0.0000 C   0  0
   32.1410   -3.8740    0.0000 O   0  0
   34.2850    3.1380    0.0000 C   0  0
   34.9990    3.5510    0.0000 C   0  0
   34.9990    4.3760    0.0000 C   0  0
   35.7140    4.7880    0.0000 C   0  0
   35.7140    5.6130    0.0000 C   0  0
   36.4280    6.0260    0.0000 C   0  0
   37.1420    5.6130    0.0000 C   0  0
   37.1420    4.7880    0.0000 C   0  0
   37.8570    4.3760    0.0000 C   0  0
   37.8570    3.5510    0.0000 C   0  0
   37.1420    3.1380    0.0000 C   0  0
   37.1420    2.3130    0.0000 C   0  0
   36.4280    1.9010    0.0000 C   0  0
   36.4280    1.0760    0.0000 C   0  0
   35.7140    0.6630    0.0000 C   0  0
   35.7140   -0.1620    0.0000 C   0  0
   34.9990   -0.5740    0.0000 C   0  0
   34.9990   -1.3990    0.0000 C   0  0
   35.7140   -1.8120    0.0000 O   0  0
   50.7170    1.0760    0.0000 C   0  0
   51.4320    0.6630    0.0000 C   0  0
   51.4320   -0.1620    0.0000 C   0  0
   52.1460   -0.5740    0.0000 C   0  0
   52.1460   -1.3990    0.0000 C   0  0
   52.8610   -1.8120    0.0000 C   0  0
   52.8610   -2.6370    0.0000 C   0  0
   52.1460   -3.0490    0.0000 C   0  0
   51.4320   -2.6370    0.0000 C   0  0
   50.7170   -3.0490    0.0000 C   0  0
   50.0030   -2.6370    0.0000 C   0  0
   49.2880   -3.0490    0.0000 C   0  0
   48.5740   -2.6370    0.0000 C   0  0
   47.8600   -3.0490    0.0000 C   0  0
   47.1450   -2.6370    0.0000 C   0  0
   46.4310   -3.0490    0.0000 C   0  0
   45.7160   -2.6370    0.0000 C   0  0
   45.0020   -3.0490    0.0000 C   0  0
   45.0020   -3.8740    0.0000 O   0  0
   42.1440    4.3760    0.0000 C   0  0
   42.8580    4.7880    0.0000 C   0  0
   43.5730    4.3760    0.0000 C   0  0
   44.2870    4.7880    0.0000 C   0  0
   45.0020    4.3760    0.0000 C   0  0
   45.7160    4.7880    0.0000 C   0  0
   46.4310    4.3760    0.0000 C   0  0
   46.4310    3.5510    0.0000 C   0  0
   45.7160    3.1380    0.0000 C   0  0
   45.7160    2.3130    0.0000 C   0  0
   45.0020    1.9010    0.0000 C   0  0
   45.0020    1.0760    0.0000 C   0  0
   44.2870    0.6630    0.0000 C   0  0
   44.2870   -0.1620    0.0000 C   0  0
   43.5730   -0.5740    0.0000 C   0  0
   43.5730   -1.3990    0.0000 C   0  0
   44.2870   -1.8120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB10237

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16851

> <Molecular_Formula>
C79H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.972229

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   39.1800   -2.8450    0.0000 C   0  0
   38.4660   -3.2580    0.0000 C   0  0  2  0  0  0
   37.7510   -2.8450    0.0000 C   0  0
   39.8940   -3.2580    0.0000 O   0  0
   37.0370   -3.2580    0.0000 O   0  0
   38.4660   -4.0830    0.0000 O   0  0
   34.8930   -2.8450    0.0000 C   0  0
   34.1790   -2.4330    0.0000 C   0  0  1  0  0  0
   33.4640   -2.8450    0.0000 C   0  0
   35.6080   -2.4330    0.0000 O   0  0
   32.7500   -2.4330    0.0000 O   0  0
   34.1790   -1.6080    0.0000 O   0  0
   36.3220   -2.8450    0.0000 P   0  0
   35.9100   -3.5600    0.0000 O   0  0
   36.7350   -2.1310    0.0000 O   0  0
   42.0380   -2.8450    0.0000 C   0  0
   42.7520   -2.4330    0.0000 C   0  0  1  0  0  0
   43.4670   -2.8450    0.0000 C   0  0
   41.3230   -2.4330    0.0000 O   0  0
   44.1810   -2.4330    0.0000 O   0  0
   42.7520   -1.6080    0.0000 O   0  0
   40.6090   -2.8450    0.0000 P   0  0
   40.1960   -2.1310    0.0000 O   0  0
   41.0210   -3.5600    0.0000 O   0  0
   29.8920   -7.3830    0.0000 C   0  0
   29.8920   -6.5580    0.0000 C   0  0
   29.1770   -6.1450    0.0000 C   0  0
   29.1770   -5.3200    0.0000 C   0  0
   28.4630   -4.9080    0.0000 C   0  0
   27.7480   -5.3200    0.0000 C   0  0
   27.0340   -4.9080    0.0000 C   0  0
   27.0340   -4.0830    0.0000 C   0  0
   26.3200   -3.6700    0.0000 C   0  0
   26.3200   -2.8450    0.0000 C   0  0
   27.0340   -2.4330    0.0000 C   0  0
   27.7480   -2.8450    0.0000 C   0  0
   28.4630   -2.4330    0.0000 C   0  0
   29.1770   -2.8450    0.0000 C   0  0
   29.8920   -2.4330    0.0000 C   0  0
   30.6060   -2.8450    0.0000 C   0  0
   31.3210   -2.4330    0.0000 C   0  0
   32.0350   -2.8450    0.0000 C   0  0
   32.0350   -3.6700    0.0000 O   0  0
   34.1790    3.3420    0.0000 C   0  0
   34.8930    3.7550    0.0000 C   0  0
   34.8930    4.5800    0.0000 C   0  0
   35.6080    4.9920    0.0000 C   0  0
   35.6080    5.8170    0.0000 C   0  0
   36.3220    6.2300    0.0000 C   0  0
   37.0370    5.8170    0.0000 C   0  0
   37.0370    4.9920    0.0000 C   0  0
   37.7510    4.5800    0.0000 C   0  0
   37.7510    3.7550    0.0000 C   0  0
   37.0370    3.3420    0.0000 C   0  0
   37.0370    2.5170    0.0000 C   0  0
   36.3220    2.1050    0.0000 C   0  0
   36.3220    1.2800    0.0000 C   0  0
   35.6080    0.8670    0.0000 C   0  0
   35.6080    0.0420    0.0000 C   0  0
   34.8930   -0.3700    0.0000 C   0  0
   34.8930   -1.1950    0.0000 C   0  0
   35.6080   -1.6080    0.0000 O   0  0
   50.6120    1.2800    0.0000 C   0  0
   51.3260    0.8670    0.0000 C   0  0
   51.3260    0.0420    0.0000 C   0  0
   52.0400   -0.3700    0.0000 C   0  0
   52.0400   -1.1950    0.0000 C   0  0
   52.7550   -1.6080    0.0000 C   0  0
   52.7550   -2.4330    0.0000 C   0  0
   52.0400   -2.8450    0.0000 C   0  0
   51.3260   -2.4330    0.0000 C   0  0
   50.6120   -2.8450    0.0000 C   0  0
   49.8970   -2.4330    0.0000 C   0  0
   49.1830   -2.8450    0.0000 C   0  0
   48.4680   -2.4330    0.0000 C   0  0
   47.7540   -2.8450    0.0000 C   0  0
   47.0390   -2.4330    0.0000 C   0  0
   46.3250   -2.8450    0.0000 C   0  0
   45.6100   -2.4330    0.0000 C   0  0
   44.8960   -2.8450    0.0000 C   0  0
   44.8960   -3.6700    0.0000 O   0  0
   42.7520    5.8170    0.0000 C   0  0
   43.4670    6.2300    0.0000 C   0  0
   44.1810    5.8170    0.0000 C   0  0
   44.8960    6.2300    0.0000 C   0  0
   45.6100    5.8170    0.0000 C   0  0
   46.3250    6.2300    0.0000 C   0  0
   47.0390    5.8170    0.0000 C   0  0
   47.0390    4.9920    0.0000 C   0  0
   46.3250    4.5800    0.0000 C   0  0
   46.3250    3.7550    0.0000 C   0  0
   45.6100    3.3420    0.0000 C   0  0
   45.6100    2.5170    0.0000 C   0  0
   44.8960    2.1050    0.0000 C   0  0
   44.8960    1.2800    0.0000 C   0  0
   44.1810    0.8670    0.0000 C   0  0
   44.1810    0.0420    0.0000 C   0  0
   43.4670   -0.3700    0.0000 C   0  0
   43.4670   -1.1950    0.0000 C   0  0
   44.1810   -1.6080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10238

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16852

> <Molecular_Formula>
C81H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1453.003529

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   39.0840   -2.9980    0.0000 C   0  0
   38.3690   -3.4100    0.0000 C   0  0  2  0  0  0
   37.6550   -2.9980    0.0000 C   0  0
   39.7980   -3.4100    0.0000 O   0  0
   36.9400   -3.4100    0.0000 O   0  0
   38.3690   -4.2350    0.0000 O   0  0
   34.7970   -2.9980    0.0000 C   0  0
   34.0830   -2.5850    0.0000 C   0  0  1  0  0  0
   33.3680   -2.9980    0.0000 C   0  0
   35.5120   -2.5850    0.0000 O   0  0
   32.6540   -2.5850    0.0000 O   0  0
   34.0830   -1.7600    0.0000 O   0  0
   36.2260   -2.9980    0.0000 P   0  0
   35.8140   -3.7120    0.0000 O   0  0
   36.6380   -2.2830    0.0000 O   0  0
   41.9420   -2.9980    0.0000 C   0  0
   42.6560   -2.5850    0.0000 C   0  0  1  0  0  0
   43.3710   -2.9980    0.0000 C   0  0
   41.2270   -2.5850    0.0000 O   0  0
   44.0850   -2.5850    0.0000 O   0  0
   42.6560   -1.7600    0.0000 O   0  0
   40.5130   -2.9980    0.0000 P   0  0
   40.1000   -2.2830    0.0000 O   0  0
   40.9250   -3.7120    0.0000 O   0  0
   29.7960   -7.5350    0.0000 C   0  0
   29.7960   -6.7100    0.0000 C   0  0
   29.0810   -6.2980    0.0000 C   0  0
   29.0810   -5.4730    0.0000 C   0  0
   28.3670   -5.0600    0.0000 C   0  0
   27.6520   -5.4730    0.0000 C   0  0
   26.9380   -5.0600    0.0000 C   0  0
   26.9380   -4.2350    0.0000 C   0  0
   26.2230   -3.8230    0.0000 C   0  0
   26.2230   -2.9980    0.0000 C   0  0
   26.9380   -2.5850    0.0000 C   0  0
   27.6520   -2.9980    0.0000 C   0  0
   28.3670   -2.5850    0.0000 C   0  0
   29.0810   -2.9980    0.0000 C   0  0
   29.7960   -2.5850    0.0000 C   0  0
   30.5100   -2.9980    0.0000 C   0  0
   31.2250   -2.5850    0.0000 C   0  0
   31.9390   -2.9980    0.0000 C   0  0
   31.9390   -3.8230    0.0000 O   0  0
   34.0830    3.1900    0.0000 C   0  0
   34.7970    3.6020    0.0000 C   0  0
   34.7970    4.4270    0.0000 C   0  0
   35.5120    4.8400    0.0000 C   0  0
   35.5120    5.6650    0.0000 C   0  0
   36.2260    6.0770    0.0000 C   0  0
   36.9400    5.6650    0.0000 C   0  0
   36.9400    4.8400    0.0000 C   0  0
   37.6550    4.4270    0.0000 C   0  0
   37.6550    3.6020    0.0000 C   0  0
   36.9400    3.1900    0.0000 C   0  0
   36.9400    2.3650    0.0000 C   0  0
   36.2260    1.9520    0.0000 C   0  0
   36.2260    1.1270    0.0000 C   0  0
   35.5120    0.7150    0.0000 C   0  0
   35.5120   -0.1100    0.0000 C   0  0
   34.7970   -0.5230    0.0000 C   0  0
   34.7970   -1.3480    0.0000 C   0  0
   35.5120   -1.7600    0.0000 O   0  0
   50.5150    1.1270    0.0000 C   0  0
   51.2300    0.7150    0.0000 C   0  0
   51.2300   -0.1100    0.0000 C   0  0
   51.9440   -0.5230    0.0000 C   0  0
   51.9440   -1.3480    0.0000 C   0  0
   52.6590   -1.7600    0.0000 C   0  0
   52.6590   -2.5850    0.0000 C   0  0
   51.9440   -2.9980    0.0000 C   0  0
   51.2300   -2.5850    0.0000 C   0  0
   50.5150   -2.9980    0.0000 C   0  0
   49.8010   -2.5850    0.0000 C   0  0
   49.0860   -2.9980    0.0000 C   0  0
   48.3720   -2.5850    0.0000 C   0  0
   47.6580   -2.9980    0.0000 C   0  0
   46.9430   -2.5850    0.0000 C   0  0
   46.2290   -2.9980    0.0000 C   0  0
   45.5140   -2.5850    0.0000 C   0  0
   44.8000   -2.9980    0.0000 C   0  0
   44.8000   -3.8230    0.0000 O   0  0
   40.5130    4.4270    0.0000 C   0  0
   41.2270    4.8400    0.0000 C   0  0
   41.9420    4.4270    0.0000 C   0  0
   42.6560    4.8400    0.0000 C   0  0
   43.3710    4.4270    0.0000 C   0  0
   44.0850    4.8400    0.0000 C   0  0
   44.8000    4.4270    0.0000 C   0  0
   45.5140    4.8400    0.0000 C   0  0
   46.2290    4.4270    0.0000 C   0  0
   46.2290    3.6020    0.0000 C   0  0
   45.5140    3.1900    0.0000 C   0  0
   45.5140    2.3650    0.0000 C   0  0
   44.8000    1.9520    0.0000 C   0  0
   44.8000    1.1270    0.0000 C   0  0
   44.0850    0.7150    0.0000 C   0  0
   44.0850   -0.1100    0.0000 C   0  0
   43.3710   -0.5230    0.0000 C   0  0
   43.3710   -1.3480    0.0000 C   0  0
   44.0850   -1.7600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10239

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16853

> <Molecular_Formula>
C81H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1453.003529

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   39.8780  -12.3070    0.0000 C   0  0
   39.1640  -12.7190    0.0000 C   0  0  2  0  0  0
   38.4490  -12.3070    0.0000 C   0  0
   40.5930  -12.7190    0.0000 O   0  0
   37.7350  -12.7190    0.0000 O   0  0
   39.1640  -13.5440    0.0000 O   0  0
   35.5910  -12.3070    0.0000 C   0  0
   34.8770  -11.8940    0.0000 C   0  0  1  0  0  0
   34.1620  -12.3070    0.0000 C   0  0
   36.3060  -11.8940    0.0000 O   0  0
   33.4480  -11.8940    0.0000 O   0  0
   34.8770  -11.0690    0.0000 O   0  0
   37.0200  -12.3070    0.0000 P   0  0
   36.6080  -13.0210    0.0000 O   0  0
   37.4330  -11.5920    0.0000 O   0  0
   42.7360  -12.3070    0.0000 C   0  0
   43.4500  -11.8940    0.0000 C   0  0  1  0  0  0
   43.4500  -11.0690    0.0000 C   0  0
   42.0220  -11.8940    0.0000 O   0  0
   42.7360  -10.6570    0.0000 O   0  0
   44.1650  -12.3070    0.0000 O   0  0
   41.3070  -12.3070    0.0000 P   0  0
   40.8940  -11.5920    0.0000 O   0  0
   41.7200  -13.0210    0.0000 O   0  0
   30.5900  -16.8440    0.0000 C   0  0
   30.5900  -16.0190    0.0000 C   0  0
   29.8760  -15.6070    0.0000 C   0  0
   29.8760  -14.7820    0.0000 C   0  0
   29.1610  -14.3690    0.0000 C   0  0
   28.4470  -14.7820    0.0000 C   0  0
   27.7320  -14.3690    0.0000 C   0  0
   27.7320  -13.5440    0.0000 C   0  0
   27.0180  -13.1320    0.0000 C   0  0
   27.0180  -12.3070    0.0000 C   0  0
   27.7320  -11.8940    0.0000 C   0  0
   28.4470  -12.3070    0.0000 C   0  0
   29.1610  -11.8940    0.0000 C   0  0
   29.8760  -12.3070    0.0000 C   0  0
   30.5900  -11.8940    0.0000 C   0  0
   31.3040  -12.3070    0.0000 C   0  0
   32.0190  -11.8940    0.0000 C   0  0
   32.7330  -12.3070    0.0000 C   0  0
   32.7330  -13.1320    0.0000 O   0  0
   37.7350  -11.0690    0.0000 C   0  0
   38.4490  -10.6570    0.0000 C   0  0
   38.4490   -9.8320    0.0000 C   0  0
   39.1640   -9.4190    0.0000 C   0  0
   39.1640   -8.5940    0.0000 C   0  0
   38.4490   -8.1820    0.0000 C   0  0
   38.4490   -7.3570    0.0000 C   0  0
   39.1640   -6.9440    0.0000 C   0  0
   39.1640   -6.1190    0.0000 C   0  0
   38.4490   -5.7070    0.0000 C   0  0
   37.7350   -6.1190    0.0000 C   0  0
   37.7350   -6.9440    0.0000 C   0  0
   37.0200   -7.3570    0.0000 C   0  0
   37.0200   -8.1820    0.0000 C   0  0
   36.3060   -8.5940    0.0000 C   0  0
   36.3060   -9.4190    0.0000 C   0  0
   35.5910   -9.8320    0.0000 C   0  0
   35.5910  -10.6570    0.0000 C   0  0
   36.3060  -11.0690    0.0000 O   0  0
   35.5910   -0.7570    0.0000 C   0  0
   36.3060   -1.1690    0.0000 C   0  0
   36.3060   -1.9940    0.0000 C   0  0
   37.0200   -2.4070    0.0000 C   0  0
   37.0200   -3.2320    0.0000 C   0  0
   37.7350   -3.6440    0.0000 C   0  0
   37.7350   -4.4690    0.0000 C   0  0
   38.4490   -4.8820    0.0000 C   0  0
   39.1640   -4.4690    0.0000 C   0  0
   39.8780   -4.8820    0.0000 C   0  0
   39.8780   -5.7070    0.0000 C   0  0
   40.5930   -6.1190    0.0000 C   0  0
   40.5930   -6.9440    0.0000 C   0  0
   41.3070   -7.3570    0.0000 C   0  0
   41.3070   -8.1820    0.0000 C   0  0
   42.0220   -8.5940    0.0000 C   0  0
   42.0220   -9.4190    0.0000 C   0  0
   42.7360   -9.8320    0.0000 C   0  0
   43.4500   -9.4190    0.0000 O   0  0
   55.5960  -12.3070    0.0000 C   0  0
   54.8820  -11.8940    0.0000 C   0  0
   54.1680  -12.3070    0.0000 C   0  0
   53.4530  -11.8940    0.0000 C   0  0
   52.7390  -12.3070    0.0000 C   0  0
   52.0240  -11.8940    0.0000 C   0  0
   51.3100  -12.3070    0.0000 C   0  0
   50.5950  -11.8940    0.0000 C   0  0
   49.8810  -12.3070    0.0000 C   0  0
   49.1660  -11.8940    0.0000 C   0  0
   48.4520  -12.3070    0.0000 C   0  0
   47.7370  -11.8940    0.0000 C   0  0
   47.0230  -12.3070    0.0000 C   0  0
   46.3080  -11.8940    0.0000 C   0  0
   45.5940  -12.3070    0.0000 C   0  0
   44.8790  -11.8940    0.0000 C   0  0
   44.8790  -11.0690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/16:0)

> <Source_Id>
HMDB10240

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16854

> <Molecular_Formula>
C79H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1426.987879

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   39.3120   -1.9370    0.0000 C   0  0
   38.5970   -2.3500    0.0000 C   0  0  2  0  0  0
   37.8830   -1.9370    0.0000 C   0  0
   40.0260   -2.3500    0.0000 O   0  0
   37.1680   -2.3500    0.0000 O   0  0
   38.5970   -3.1750    0.0000 O   0  0
   35.0250   -1.9370    0.0000 C   0  0
   34.3100   -1.5250    0.0000 C   0  0  1  0  0  0
   33.5960   -1.9370    0.0000 C   0  0
   35.7400   -1.5250    0.0000 O   0  0
   32.8820   -1.5250    0.0000 O   0  0
   34.3100   -0.7000    0.0000 O   0  0
   36.4540   -1.9370    0.0000 P   0  0
   36.0420   -2.6520    0.0000 O   0  0
   36.8660   -1.2230    0.0000 O   0  0
   42.1700   -1.9370    0.0000 C   0  0
   42.8840   -1.5250    0.0000 C   0  0  1  0  0  0
   43.5990   -1.9370    0.0000 C   0  0
   41.4550   -1.5250    0.0000 O   0  0
   44.3130   -1.5250    0.0000 O   0  0
   42.8840   -0.7000    0.0000 O   0  0
   40.7410   -1.9370    0.0000 P   0  0
   40.3280   -1.2230    0.0000 O   0  0
   41.1530   -2.6520    0.0000 O   0  0
   30.0240   -6.4750    0.0000 C   0  0
   30.0240   -5.6500    0.0000 C   0  0
   29.3090   -5.2370    0.0000 C   0  0
   29.3090   -4.4120    0.0000 C   0  0
   28.5950   -4.0000    0.0000 C   0  0
   27.8800   -4.4120    0.0000 C   0  0
   27.1660   -4.0000    0.0000 C   0  0
   27.1660   -3.1750    0.0000 C   0  0
   26.4510   -2.7620    0.0000 C   0  0
   26.4510   -1.9370    0.0000 C   0  0
   27.1660   -1.5250    0.0000 C   0  0
   27.8800   -1.9370    0.0000 C   0  0
   28.5950   -1.5250    0.0000 C   0  0
   29.3090   -1.9370    0.0000 C   0  0
   30.0240   -1.5250    0.0000 C   0  0
   30.7380   -1.9370    0.0000 C   0  0
   31.4530   -1.5250    0.0000 C   0  0
   32.1670   -1.9370    0.0000 C   0  0
   32.1670   -2.7620    0.0000 O   0  0
   34.3100    4.2500    0.0000 C   0  0
   35.0250    4.6630    0.0000 C   0  0
   35.0250    5.4880    0.0000 C   0  0
   35.7400    5.9000    0.0000 C   0  0
   35.7400    6.7250    0.0000 C   0  0
   36.4540    7.1380    0.0000 C   0  0
   37.1680    6.7250    0.0000 C   0  0
   37.1680    5.9000    0.0000 C   0  0
   37.8830    5.4880    0.0000 C   0  0
   37.8830    4.6630    0.0000 C   0  0
   37.1680    4.2500    0.0000 C   0  0
   37.1680    3.4250    0.0000 C   0  0
   36.4540    3.0130    0.0000 C   0  0
   36.4540    2.1880    0.0000 C   0  0
   35.7400    1.7750    0.0000 C   0  0
   35.7400    0.9500    0.0000 C   0  0
   35.0250    0.5380    0.0000 C   0  0
   35.0250   -0.2870    0.0000 C   0  0
   35.7400   -0.7000    0.0000 O   0  0
   42.1700    5.4880    0.0000 C   0  0
   42.8840    5.9000    0.0000 C   0  0
   43.5990    5.4880    0.0000 C   0  0
   44.3130    5.9000    0.0000 C   0  0
   45.0280    5.4880    0.0000 C   0  0
   45.7420    5.9000    0.0000 C   0  0
   46.4560    5.4880    0.0000 C   0  0
   46.4560    4.6630    0.0000 C   0  0
   45.7420    4.2500    0.0000 C   0  0
   45.7420    3.4250    0.0000 C   0  0
   45.0280    3.0130    0.0000 C   0  0
   45.0280    2.1880    0.0000 C   0  0
   44.3130    1.7750    0.0000 C   0  0
   44.3130    0.9500    0.0000 C   0  0
   43.5990    0.5380    0.0000 C   0  0
   43.5990   -0.2870    0.0000 C   0  0
   44.3130   -0.7000    0.0000 O   0  0
   48.6000    3.4250    0.0000 C   0  0
   49.3140    3.0130    0.0000 C   0  0
   49.3140    2.1880    0.0000 C   0  0
   50.0290    1.7750    0.0000 C   0  0
   50.0290    0.9500    0.0000 C   0  0
   50.7430    0.5380    0.0000 C   0  0
   50.7430   -0.2870    0.0000 C   0  0
   51.4580   -0.7000    0.0000 C   0  0
   51.4580   -1.5250    0.0000 C   0  0
   50.7430   -1.9370    0.0000 C   0  0
   50.0290   -1.5250    0.0000 C   0  0
   49.3140   -1.9370    0.0000 C   0  0
   48.6000   -1.5250    0.0000 C   0  0
   47.8860   -1.9370    0.0000 C   0  0
   47.1710   -1.5250    0.0000 C   0  0
   46.4560   -1.9370    0.0000 C   0  0
   45.7420   -1.5250    0.0000 C   0  0
   45.0280   -1.9370    0.0000 C   0  0
   45.0280   -2.7620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 97  1  0
 21 78  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10241

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16855

> <Molecular_Formula>
C79H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.972229

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   39.5860   -5.2530    0.0000 C   0  0
   38.8710   -4.8400    0.0000 C   0  0  1  0  0  0
   38.1570   -5.2530    0.0000 C   0  0
   40.3000   -4.8400    0.0000 O   0  0
   37.4420   -4.8400    0.0000 O   0  0
   38.8710   -4.0160    0.0000 O   0  0
   35.2990   -5.2530    0.0000 C   0  0
   34.5850   -5.6660    0.0000 C   0  0  1  0  0  0
   33.8700   -5.2530    0.0000 C   0  0
   36.0140   -5.6660    0.0000 O   0  0
   33.1560   -5.6660    0.0000 O   0  0
   34.5850   -6.4900    0.0000 O   0  0
   36.7280   -5.2530    0.0000 P   0  0
   36.3160   -4.5380    0.0000 O   0  0
   37.1400   -5.9680    0.0000 O   0  0
   42.4440   -5.2530    0.0000 C   0  0
   43.1580   -5.6660    0.0000 C   0  0  1  0  0  0
   43.1580   -6.4900    0.0000 C   0  0
   41.7290   -5.6660    0.0000 O   0  0
   43.8730   -6.9030    0.0000 O   0  0
   43.8730   -5.2530    0.0000 O   0  0
   41.0150   -5.2530    0.0000 P   0  0
   40.6020   -5.9680    0.0000 O   0  0
   41.4270   -4.5380    0.0000 O   0  0
   28.8690   -8.1400    0.0000 C   0  0
   28.1540   -7.7280    0.0000 C   0  0
   27.4400   -8.1400    0.0000 C   0  0
   26.7250   -7.7280    0.0000 C   0  0
   26.0110   -8.1400    0.0000 C   0  0
   25.2960   -7.7280    0.0000 C   0  0
   25.2960   -6.9030    0.0000 C   0  0
   26.0110   -6.4900    0.0000 C   0  0
   26.0110   -5.6660    0.0000 C   0  0
   26.7250   -5.2530    0.0000 C   0  0
   27.4400   -5.6660    0.0000 C   0  0
   28.1540   -5.2530    0.0000 C   0  0
   28.8690   -5.6660    0.0000 C   0  0
   29.5830   -5.2530    0.0000 C   0  0
   30.2980   -5.6660    0.0000 C   0  0
   31.0120   -5.2530    0.0000 C   0  0
   31.7270   -5.6660    0.0000 C   0  0
   32.4410   -5.2530    0.0000 C   0  0
   32.4410   -4.4280    0.0000 O   0  0
   34.5850  -11.4400    0.0000 C   0  0
   33.8700  -11.8530    0.0000 C   0  0
   33.8700  -12.6780    0.0000 C   0  0
   33.1560  -13.0900    0.0000 C   0  0
   33.1560  -13.9160    0.0000 C   0  0
   32.4410  -14.3280    0.0000 C   0  0
   31.7270  -13.9160    0.0000 C   0  0
   31.7270  -13.0900    0.0000 C   0  0
   31.0120  -12.6780    0.0000 C   0  0
   31.0120  -11.8530    0.0000 C   0  0
   31.7270  -11.4400    0.0000 C   0  0
   31.7270  -10.6160    0.0000 C   0  0
   32.4410  -10.2030    0.0000 C   0  0
   32.4410   -9.3780    0.0000 C   0  0
   33.1560   -8.9660    0.0000 C   0  0
   33.1560   -8.1400    0.0000 C   0  0
   33.8700   -7.7280    0.0000 C   0  0
   33.8700   -6.9030    0.0000 C   0  0
   33.1560   -6.4900    0.0000 O   0  0
   50.3030   -8.1400    0.0000 C   0  0
   50.3030   -8.9660    0.0000 C   0  0
   49.5880   -9.3780    0.0000 C   0  0
   49.5880  -10.2030    0.0000 C   0  0
   48.8740  -10.6160    0.0000 C   0  0
   48.8740  -11.4400    0.0000 C   0  0
   48.1600  -11.8530    0.0000 C   0  0
   48.1600  -12.6780    0.0000 C   0  0
   47.4450  -13.0900    0.0000 C   0  0
   46.7310  -12.6780    0.0000 C   0  0
   46.7310  -11.8530    0.0000 C   0  0
   46.0160  -11.4400    0.0000 C   0  0
   46.0160  -10.6160    0.0000 C   0  0
   45.3020  -10.2030    0.0000 C   0  0
   45.3020   -9.3780    0.0000 C   0  0
   44.5870   -8.9660    0.0000 C   0  0
   44.5870   -8.1400    0.0000 C   0  0
   43.8730   -7.7280    0.0000 C   0  0
   43.1580   -8.1400    0.0000 O   0  0
   50.3030   -1.5400    0.0000 C   0  0
   51.0170   -1.9530    0.0000 C   0  0
   51.0170   -2.7780    0.0000 C   0  0
   51.7320   -3.1900    0.0000 C   0  0
   51.7320   -4.0160    0.0000 C   0  0
   52.4460   -4.4280    0.0000 C   0  0
   52.4460   -5.2530    0.0000 C   0  0
   51.7320   -5.6660    0.0000 C   0  0
   51.0170   -5.2530    0.0000 C   0  0
   50.3030   -5.6660    0.0000 C   0  0
   49.5880   -5.2530    0.0000 C   0  0
   48.8740   -5.6660    0.0000 C   0  0
   48.1600   -5.2530    0.0000 C   0  0
   47.4450   -5.6660    0.0000 C   0  0
   46.7310   -5.2530    0.0000 C   0  0
   46.0160   -5.6660    0.0000 C   0  0
   45.3020   -5.2530    0.0000 C   0  0
   44.5870   -5.6660    0.0000 C   0  0
   44.5870   -6.4900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10242

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16856

> <Molecular_Formula>
C81H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1453.003529

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.2670   -0.6560    0.0000 C   0  0
   40.5520   -1.0680    0.0000 C   0  0  2  0  0  0
   39.8380   -0.6560    0.0000 C   0  0
   41.9810   -1.0680    0.0000 O   0  0
   39.1230   -1.0680    0.0000 O   0  0
   40.5520   -1.8930    0.0000 O   0  0
   36.9800   -0.6560    0.0000 C   0  0
   36.2660   -0.2430    0.0000 C   0  0  1  0  0  0
   35.5510   -0.6560    0.0000 C   0  0
   37.6940   -0.2430    0.0000 O   0  0
   34.8360   -0.2430    0.0000 O   0  0
   36.2660    0.5820    0.0000 O   0  0
   38.4090   -0.6560    0.0000 P   0  0
   37.9960   -1.3700    0.0000 O   0  0
   38.8210    0.0590    0.0000 O   0  0
   44.1250   -0.6560    0.0000 C   0  0
   44.8390   -0.2430    0.0000 C   0  0  1  0  0  0
   45.5540   -0.6560    0.0000 C   0  0
   43.4100   -0.2430    0.0000 O   0  0
   46.2680   -0.2430    0.0000 O   0  0
   44.8390    0.5820    0.0000 O   0  0
   42.6960   -0.6560    0.0000 P   0  0
   42.2830    0.0590    0.0000 O   0  0
   43.1080   -1.3700    0.0000 O   0  0
   31.9790   -5.1930    0.0000 C   0  0
   31.9790   -4.3680    0.0000 C   0  0
   31.2640   -3.9560    0.0000 C   0  0
   31.2640   -3.1310    0.0000 C   0  0
   30.5500   -2.7180    0.0000 C   0  0
   29.8350   -3.1310    0.0000 C   0  0
   29.1210   -2.7180    0.0000 C   0  0
   29.1210   -1.8930    0.0000 C   0  0
   28.4060   -1.4810    0.0000 C   0  0
   28.4060   -0.6560    0.0000 C   0  0
   29.1210   -0.2430    0.0000 C   0  0
   29.8350   -0.6560    0.0000 C   0  0
   30.5500   -0.2430    0.0000 C   0  0
   31.2640   -0.6560    0.0000 C   0  0
   31.9790   -0.2430    0.0000 C   0  0
   32.6930   -0.6560    0.0000 C   0  0
   33.4080   -0.2430    0.0000 C   0  0
   34.1220   -0.6560    0.0000 C   0  0
   34.1220   -1.4810    0.0000 O   0  0
   36.2660    5.5320    0.0000 C   0  0
   36.9800    5.9440    0.0000 C   0  0
   36.9800    6.7690    0.0000 C   0  0
   37.6940    7.1820    0.0000 C   0  0
   37.6940    8.0070    0.0000 C   0  0
   38.4090    8.4190    0.0000 C   0  0
   39.1230    8.0070    0.0000 C   0  0
   39.1230    7.1820    0.0000 C   0  0
   39.8380    6.7690    0.0000 C   0  0
   39.8380    5.9440    0.0000 C   0  0
   39.1230    5.5320    0.0000 C   0  0
   39.1230    4.7070    0.0000 C   0  0
   38.4090    4.2940    0.0000 C   0  0
   38.4090    3.4690    0.0000 C   0  0
   37.6940    3.0570    0.0000 C   0  0
   37.6940    2.2320    0.0000 C   0  0
   36.9800    1.8190    0.0000 C   0  0
   36.9800    0.9940    0.0000 C   0  0
   37.6940    0.5820    0.0000 O   0  0
   42.6960    6.7690    0.0000 C   0  0
   43.4100    7.1820    0.0000 C   0  0
   44.1250    6.7690    0.0000 C   0  0
   44.8390    7.1820    0.0000 C   0  0
   45.5540    6.7690    0.0000 C   0  0
   46.2680    7.1820    0.0000 C   0  0
   46.9820    6.7690    0.0000 C   0  0
   47.6970    7.1820    0.0000 C   0  0
   48.4120    6.7690    0.0000 C   0  0
   48.4120    5.9440    0.0000 C   0  0
   47.6970    5.5320    0.0000 C   0  0
   47.6970    4.7070    0.0000 C   0  0
   46.9820    4.2940    0.0000 C   0  0
   46.9820    3.4690    0.0000 C   0  0
   46.2680    3.0570    0.0000 C   0  0
   46.2680    2.2320    0.0000 C   0  0
   45.5540    1.8190    0.0000 C   0  0
   45.5540    0.9940    0.0000 C   0  0
   46.2680    0.5820    0.0000 O   0  0
   50.5550    4.7070    0.0000 C   0  0
   51.2690    4.2940    0.0000 C   0  0
   51.2690    3.4690    0.0000 C   0  0
   51.9840    3.0570    0.0000 C   0  0
   51.9840    2.2320    0.0000 C   0  0
   52.6980    1.8190    0.0000 C   0  0
   52.6980    0.9940    0.0000 C   0  0
   53.4130    0.5820    0.0000 C   0  0
   53.4130   -0.2430    0.0000 C   0  0
   52.6980   -0.6560    0.0000 C   0  0
   51.9840   -0.2430    0.0000 C   0  0
   51.2690   -0.6560    0.0000 C   0  0
   50.5550   -0.2430    0.0000 C   0  0
   49.8400   -0.6560    0.0000 C   0  0
   49.1260   -0.2430    0.0000 C   0  0
   48.4120   -0.6560    0.0000 C   0  0
   47.6970   -0.2430    0.0000 C   0  0
   46.9820   -0.6560    0.0000 C   0  0
   46.9820   -1.4810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 99  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10243

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16857

> <Molecular_Formula>
C81H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1453.003529

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   40.1090  -13.2290    0.0000 C   0  0
   39.3950  -13.6420    0.0000 C   0  0  2  0  0  0
   38.6800  -13.2290    0.0000 C   0  0
   40.8240  -13.6420    0.0000 O   0  0
   37.9660  -13.6420    0.0000 O   0  0
   39.3950  -14.4670    0.0000 O   0  0
   35.8220  -13.2290    0.0000 C   0  0
   35.1080  -12.8170    0.0000 C   0  0  1  0  0  0
   34.3940  -13.2290    0.0000 C   0  0
   36.5370  -12.8170    0.0000 O   0  0
   33.6790  -12.8170    0.0000 O   0  0
   35.1080  -11.9920    0.0000 O   0  0
   37.2510  -13.2290    0.0000 P   0  0
   36.8390  -13.9440    0.0000 O   0  0
   37.6640  -12.5150    0.0000 O   0  0
   42.9670  -13.2290    0.0000 C   0  0
   43.6820  -12.8170    0.0000 C   0  0  1  0  0  0
   43.6820  -11.9920    0.0000 C   0  0
   42.2530  -12.8170    0.0000 O   0  0
   42.9670  -11.5790    0.0000 O   0  0
   44.3960  -13.2290    0.0000 O   0  0
   41.5380  -13.2290    0.0000 P   0  0
   41.1260  -12.5150    0.0000 O   0  0
   41.9510  -13.9440    0.0000 O   0  0
   30.8210  -17.7670    0.0000 C   0  0
   30.8210  -16.9420    0.0000 C   0  0
   30.1070  -16.5290    0.0000 C   0  0
   30.1070  -15.7040    0.0000 C   0  0
   29.3920  -15.2920    0.0000 C   0  0
   28.6780  -15.7040    0.0000 C   0  0
   27.9630  -15.2920    0.0000 C   0  0
   27.9630  -14.4670    0.0000 C   0  0
   27.2490  -14.0540    0.0000 C   0  0
   27.2490  -13.2290    0.0000 C   0  0
   27.9630  -12.8170    0.0000 C   0  0
   28.6780  -13.2290    0.0000 C   0  0
   29.3920  -12.8170    0.0000 C   0  0
   30.1070  -13.2290    0.0000 C   0  0
   30.8210  -12.8170    0.0000 C   0  0
   31.5360  -13.2290    0.0000 C   0  0
   32.2500  -12.8170    0.0000 C   0  0
   32.9650  -13.2290    0.0000 C   0  0
   32.9650  -14.0540    0.0000 O   0  0
   44.3960   -4.1540    0.0000 C   0  0
   43.6820   -4.5670    0.0000 C   0  0
   43.6820   -5.3920    0.0000 C   0  0
   42.9670   -5.8040    0.0000 C   0  0
   42.9670   -6.6290    0.0000 C   0  0
   42.2530   -7.0420    0.0000 C   0  0
   41.5380   -6.6290    0.0000 C   0  0
   41.5380   -5.8040    0.0000 C   0  0
   40.8240   -5.3920    0.0000 C   0  0
   40.1090   -5.8040    0.0000 C   0  0
   40.1090   -6.6290    0.0000 C   0  0
   40.8240   -7.0420    0.0000 C   0  0
   40.8240   -7.8670    0.0000 C   0  0
   41.5380   -8.2790    0.0000 C   0  0
   41.5380   -9.1040    0.0000 C   0  0
   42.2530   -9.5170    0.0000 C   0  0
   42.2530  -10.3420    0.0000 C   0  0
   42.9670  -10.7540    0.0000 C   0  0
   43.6820  -10.3420    0.0000 O   0  0
   35.1080   -7.0420    0.0000 C   0  0
   35.8220   -6.6290    0.0000 C   0  0
   35.8220   -5.8040    0.0000 C   0  0
   36.5370   -5.3920    0.0000 C   0  0
   36.5370   -4.5670    0.0000 C   0  0
   37.2510   -4.1540    0.0000 C   0  0
   37.9660   -4.5670    0.0000 C   0  0
   37.9660   -5.3920    0.0000 C   0  0
   38.6800   -5.8040    0.0000 C   0  0
   38.6800   -6.6290    0.0000 C   0  0
   37.9660   -7.0420    0.0000 C   0  0
   37.9660   -7.8670    0.0000 C   0  0
   37.2510   -8.2790    0.0000 C   0  0
   37.2510   -9.1040    0.0000 C   0  0
   36.5370   -9.5170    0.0000 C   0  0
   36.5370  -10.3420    0.0000 C   0  0
   35.8220  -10.7540    0.0000 C   0  0
   35.8220  -11.5790    0.0000 C   0  0
   36.5370  -11.9920    0.0000 O   0  0
   55.8280  -13.2290    0.0000 C   0  0
   55.1130  -12.8170    0.0000 C   0  0
   54.3990  -13.2290    0.0000 C   0  0
   53.6840  -12.8170    0.0000 C   0  0
   52.9700  -13.2290    0.0000 C   0  0
   52.2550  -12.8170    0.0000 C   0  0
   51.5410  -13.2290    0.0000 C   0  0
   50.8260  -12.8170    0.0000 C   0  0
   50.1120  -13.2290    0.0000 C   0  0
   49.3970  -12.8170    0.0000 C   0  0
   48.6830  -13.2290    0.0000 C   0  0
   47.9680  -12.8170    0.0000 C   0  0
   47.2540  -13.2290    0.0000 C   0  0
   46.5400  -12.8170    0.0000 C   0  0
   45.8250  -13.2290    0.0000 C   0  0
   45.1110  -12.8170    0.0000 C   0  0
   45.1110  -11.9920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10244

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16858

> <Molecular_Formula>
C79H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.972229

$$$$

  SciTegic01210910592D

 98 97  0  0  1  0            999 V2000
   39.3980   -1.9730    0.0000 C   0  0
   38.6830   -2.3850    0.0000 C   0  0  2  0  0  0
   37.9690   -1.9730    0.0000 C   0  0
   40.1120   -2.3850    0.0000 O   0  0
   37.2540   -2.3850    0.0000 O   0  0
   38.6830   -3.2100    0.0000 O   0  0
   35.1110   -1.9730    0.0000 C   0  0
   34.3960   -1.5600    0.0000 C   0  0  1  0  0  0
   33.6820   -1.9730    0.0000 C   0  0
   35.8250   -1.5600    0.0000 O   0  0
   32.9670   -1.5600    0.0000 O   0  0
   34.3960   -0.7350    0.0000 O   0  0
   36.5400   -1.9730    0.0000 P   0  0
   36.1270   -2.6870    0.0000 O   0  0
   36.9520   -1.2580    0.0000 O   0  0
   42.2560   -1.9730    0.0000 C   0  0
   42.9700   -1.5600    0.0000 C   0  0  1  0  0  0
   43.6840   -1.9730    0.0000 C   0  0
   41.5410   -1.5600    0.0000 O   0  0
   44.3990   -1.5600    0.0000 O   0  0
   42.9700   -0.7350    0.0000 O   0  0
   40.8260   -1.9730    0.0000 P   0  0
   40.4140   -1.2580    0.0000 O   0  0
   41.2390   -2.6870    0.0000 O   0  0
   30.1100   -6.5100    0.0000 C   0  0
   30.1100   -5.6850    0.0000 C   0  0
   29.3950   -5.2730    0.0000 C   0  0
   29.3950   -4.4480    0.0000 C   0  0
   28.6800   -4.0350    0.0000 C   0  0
   27.9660   -4.4480    0.0000 C   0  0
   27.2520   -4.0350    0.0000 C   0  0
   27.2520   -3.2100    0.0000 C   0  0
   26.5370   -2.7980    0.0000 C   0  0
   26.5370   -1.9730    0.0000 C   0  0
   27.2520   -1.5600    0.0000 C   0  0
   27.9660   -1.9730    0.0000 C   0  0
   28.6800   -1.5600    0.0000 C   0  0
   29.3950   -1.9730    0.0000 C   0  0
   30.1100   -1.5600    0.0000 C   0  0
   30.8240   -1.9730    0.0000 C   0  0
   31.5380   -1.5600    0.0000 C   0  0
   32.2530   -1.9730    0.0000 C   0  0
   32.2530   -2.7980    0.0000 O   0  0
   48.6860    0.9150    0.0000 C   0  0
   49.4000    0.5020    0.0000 C   0  0
   50.1150    0.9150    0.0000 C   0  0
   50.8290    0.5020    0.0000 C   0  0
   51.5440    0.9150    0.0000 C   0  0
   52.2580    0.5020    0.0000 C   0  0
   52.2580   -0.3230    0.0000 C   0  0
   51.5440   -0.7350    0.0000 C   0  0
   51.5440   -1.5600    0.0000 C   0  0
   50.8290   -1.9730    0.0000 C   0  0
   50.1150   -1.5600    0.0000 C   0  0
   49.4000   -1.9730    0.0000 C   0  0
   48.6860   -1.5600    0.0000 C   0  0
   47.9710   -1.9730    0.0000 C   0  0
   47.2570   -1.5600    0.0000 C   0  0
   46.5420   -1.9730    0.0000 C   0  0
   45.8280   -1.5600    0.0000 C   0  0
   45.1130   -1.9730    0.0000 C   0  0
   45.1130   -2.7980    0.0000 O   0  0
   34.3960    4.2150    0.0000 C   0  0
   35.1110    4.6270    0.0000 C   0  0
   35.1110    5.4520    0.0000 C   0  0
   35.8250    5.8650    0.0000 C   0  0
   35.8250    6.6900    0.0000 C   0  0
   36.5400    7.1020    0.0000 C   0  0
   37.2540    6.6900    0.0000 C   0  0
   37.2540    5.8650    0.0000 C   0  0
   37.9690    5.4520    0.0000 C   0  0
   37.9690    4.6270    0.0000 C   0  0
   37.2540    4.2150    0.0000 C   0  0
   37.2540    3.3900    0.0000 C   0  0
   36.5400    2.9770    0.0000 C   0  0
   36.5400    2.1520    0.0000 C   0  0
   35.8250    1.7400    0.0000 C   0  0
   35.8250    0.9150    0.0000 C   0  0
   35.1110    0.5020    0.0000 C   0  0
   35.1110   -0.3230    0.0000 C   0  0
   35.8250   -0.7350    0.0000 O   0  0
   42.2560    5.4520    0.0000 C   0  0
   42.9700    5.8650    0.0000 C   0  0
   43.6840    5.4520    0.0000 C   0  0
   44.3990    5.8650    0.0000 C   0  0
   45.1130    5.4520    0.0000 C   0  0
   45.8280    5.8650    0.0000 C   0  0
   46.5420    5.4520    0.0000 C   0  0
   46.5420    4.6270    0.0000 C   0  0
   45.8280    4.2150    0.0000 C   0  0
   45.8280    3.3900    0.0000 C   0  0
   45.1130    2.9770    0.0000 C   0  0
   45.1130    2.1520    0.0000 C   0  0
   44.3990    1.7400    0.0000 C   0  0
   44.3990    0.9150    0.0000 C   0  0
   43.6840    0.5020    0.0000 C   0  0
   43.6840   -0.3230    0.0000 C   0  0
   44.3990   -0.7350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 97  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10245

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16859

> <Molecular_Formula>
C79H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1422.956579

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   43.5270  -10.5870    0.0000 C   0  0
   42.8130  -10.1740    0.0000 C   0  0  1  0  0  0
   42.0980  -10.5870    0.0000 C   0  0
   44.2420  -10.1740    0.0000 O   0  0
   41.3840  -10.1740    0.0000 O   0  0
   42.8130   -9.3490    0.0000 O   0  0
   39.2400  -10.5870    0.0000 C   0  0
   38.5260  -10.9990    0.0000 C   0  0  1  0  0  0
   37.8110  -10.5870    0.0000 C   0  0
   39.9550  -10.9990    0.0000 O   0  0
   37.0970  -10.9990    0.0000 O   0  0
   38.5260  -11.8240    0.0000 O   0  0
   40.6690  -10.5870    0.0000 P   0  0
   40.2570   -9.8720    0.0000 O   0  0
   41.0820  -11.3010    0.0000 O   0  0
   46.3850  -10.5870    0.0000 C   0  0
   47.1000  -10.9990    0.0000 C   0  0  1  0  0  0
   47.1000  -11.8240    0.0000 C   0  0
   45.6710  -10.9990    0.0000 O   0  0
   47.8140  -12.2370    0.0000 O   0  0
   47.8140  -10.5870    0.0000 O   0  0
   44.9560  -10.5870    0.0000 P   0  0
   44.5440  -11.3010    0.0000 O   0  0
   45.3690   -9.8720    0.0000 O   0  0
   32.8100  -13.4740    0.0000 C   0  0
   32.0960  -13.0620    0.0000 C   0  0
   31.3810  -13.4740    0.0000 C   0  0
   30.6670  -13.0620    0.0000 C   0  0
   29.9520  -13.4740    0.0000 C   0  0
   29.2380  -13.0620    0.0000 C   0  0
   29.2380  -12.2370    0.0000 C   0  0
   29.9520  -11.8240    0.0000 C   0  0
   29.9520  -10.9990    0.0000 C   0  0
   30.6670  -10.5870    0.0000 C   0  0
   31.3810  -10.9990    0.0000 C   0  0
   32.0960  -10.5870    0.0000 C   0  0
   32.8100  -10.9990    0.0000 C   0  0
   33.5250  -10.5870    0.0000 C   0  0
   34.2390  -10.9990    0.0000 C   0  0
   34.9540  -10.5870    0.0000 C   0  0
   35.6680  -10.9990    0.0000 C   0  0
   36.3820  -10.5870    0.0000 C   0  0
   36.3820   -9.7620    0.0000 O   0  0
   52.1010  -14.7120    0.0000 C   0  0
   52.1010  -15.5370    0.0000 C   0  0
   52.8150  -15.9490    0.0000 C   0  0
   52.8150  -16.7740    0.0000 C   0  0
   53.5300  -17.1870    0.0000 C   0  0
   53.5300  -18.0120    0.0000 C   0  0
   52.8150  -18.4240    0.0000 C   0  0
   52.1010  -18.0120    0.0000 C   0  0
   51.3860  -18.4240    0.0000 C   0  0
   50.6720  -18.0120    0.0000 C   0  0
   50.6720  -17.1870    0.0000 C   0  0
   49.9570  -16.7740    0.0000 C   0  0
   49.9570  -15.9490    0.0000 C   0  0
   49.2430  -15.5370    0.0000 C   0  0
   49.2430  -14.7120    0.0000 C   0  0
   48.5280  -14.2990    0.0000 C   0  0
   48.5280  -13.4740    0.0000 C   0  0
   47.8140  -13.0620    0.0000 C   0  0
   47.1000  -13.4740    0.0000 O   0  0
   38.5260  -16.7740    0.0000 C   0  0
   37.8110  -17.1870    0.0000 C   0  0
   37.8110  -18.0120    0.0000 C   0  0
   37.0970  -18.4240    0.0000 C   0  0
   37.0970  -19.2490    0.0000 C   0  0
   36.3820  -19.6620    0.0000 C   0  0
   35.6680  -19.2490    0.0000 C   0  0
   35.6680  -18.4240    0.0000 C   0  0
   34.9540  -18.0120    0.0000 C   0  0
   34.9540  -17.1870    0.0000 C   0  0
   35.6680  -16.7740    0.0000 C   0  0
   35.6680  -15.9490    0.0000 C   0  0
   36.3820  -15.5370    0.0000 C   0  0
   36.3820  -14.7120    0.0000 C   0  0
   37.0970  -14.2990    0.0000 C   0  0
   37.0970  -13.4740    0.0000 C   0  0
   37.8110  -13.0620    0.0000 C   0  0
   37.8110  -12.2370    0.0000 C   0  0
   37.0970  -11.8240    0.0000 O   0  0
   54.2440   -6.8740    0.0000 C   0  0
   54.9590   -7.2870    0.0000 C   0  0
   54.9590   -8.1120    0.0000 C   0  0
   55.6730   -8.5240    0.0000 C   0  0
   55.6730   -9.3490    0.0000 C   0  0
   56.3880   -9.7620    0.0000 C   0  0
   56.3880  -10.5870    0.0000 C   0  0
   55.6730  -10.9990    0.0000 C   0  0
   54.9590  -10.5870    0.0000 C   0  0
   54.2440  -10.9990    0.0000 C   0  0
   53.5300  -10.5870    0.0000 C   0  0
   52.8150  -10.9990    0.0000 C   0  0
   52.1010  -10.5870    0.0000 C   0  0
   51.3860  -10.9990    0.0000 C   0  0
   50.6720  -10.5870    0.0000 C   0  0
   49.9570  -10.9990    0.0000 C   0  0
   49.2430  -10.5870    0.0000 C   0  0
   48.5280  -10.9990    0.0000 C   0  0
   48.5280  -11.8240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10246

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16860

> <Molecular_Formula>
C81H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1450.987879

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.3510   -0.6900    0.0000 C   0  0
   40.6360   -1.1030    0.0000 C   0  0  2  0  0  0
   39.9220   -0.6900    0.0000 C   0  0
   42.0650   -1.1030    0.0000 O   0  0
   39.2080   -1.1030    0.0000 O   0  0
   40.6360   -1.9280    0.0000 O   0  0
   37.0640   -0.6900    0.0000 C   0  0
   36.3500   -0.2780    0.0000 C   0  0  1  0  0  0
   35.6350   -0.6900    0.0000 C   0  0
   37.7780   -0.2780    0.0000 O   0  0
   34.9210   -0.2780    0.0000 O   0  0
   36.3500    0.5470    0.0000 O   0  0
   38.4930   -0.6900    0.0000 P   0  0
   38.0800   -1.4050    0.0000 O   0  0
   38.9060    0.0240    0.0000 O   0  0
   44.2090   -0.6900    0.0000 C   0  0
   44.9230   -0.2780    0.0000 C   0  0  1  0  0  0
   45.6380   -0.6900    0.0000 C   0  0
   43.4940   -0.2780    0.0000 O   0  0
   46.3520   -0.2780    0.0000 O   0  0
   44.9230    0.5470    0.0000 O   0  0
   42.7800   -0.6900    0.0000 P   0  0
   42.3670    0.0240    0.0000 O   0  0
   43.1920   -1.4050    0.0000 O   0  0
   32.0630   -5.2280    0.0000 C   0  0
   32.0630   -4.4030    0.0000 C   0  0
   31.3480   -3.9900    0.0000 C   0  0
   31.3480   -3.1650    0.0000 C   0  0
   30.6340   -2.7530    0.0000 C   0  0
   29.9190   -3.1650    0.0000 C   0  0
   29.2050   -2.7530    0.0000 C   0  0
   29.2050   -1.9280    0.0000 C   0  0
   28.4900   -1.5150    0.0000 C   0  0
   28.4900   -0.6900    0.0000 C   0  0
   29.2050   -0.2780    0.0000 C   0  0
   29.9190   -0.6900    0.0000 C   0  0
   30.6340   -0.2780    0.0000 C   0  0
   31.3480   -0.6900    0.0000 C   0  0
   32.0630   -0.2780    0.0000 C   0  0
   32.7770   -0.6900    0.0000 C   0  0
   33.4920   -0.2780    0.0000 C   0  0
   34.2060   -0.6900    0.0000 C   0  0
   34.2060   -1.5150    0.0000 O   0  0
   50.6390    2.1970    0.0000 C   0  0
   51.3540    1.7850    0.0000 C   0  0
   52.0680    2.1970    0.0000 C   0  0
   52.7820    1.7850    0.0000 C   0  0
   53.4970    2.1970    0.0000 C   0  0
   54.2110    1.7850    0.0000 C   0  0
   54.2110    0.9600    0.0000 C   0  0
   53.4970    0.5470    0.0000 C   0  0
   53.4970   -0.2780    0.0000 C   0  0
   52.7820   -0.6900    0.0000 C   0  0
   52.0680   -0.2780    0.0000 C   0  0
   51.3540   -0.6900    0.0000 C   0  0
   50.6390   -0.2780    0.0000 C   0  0
   49.9240   -0.6900    0.0000 C   0  0
   49.2100   -0.2780    0.0000 C   0  0
   48.4960   -0.6900    0.0000 C   0  0
   47.7810   -0.2780    0.0000 C   0  0
   47.0670   -0.6900    0.0000 C   0  0
   47.0670   -1.5150    0.0000 O   0  0
   36.3500    5.4970    0.0000 C   0  0
   37.0640    5.9100    0.0000 C   0  0
   37.0640    6.7350    0.0000 C   0  0
   37.7780    7.1470    0.0000 C   0  0
   37.7780    7.9720    0.0000 C   0  0
   38.4930    8.3850    0.0000 C   0  0
   39.2080    7.9720    0.0000 C   0  0
   39.2080    7.1470    0.0000 C   0  0
   39.9220    6.7350    0.0000 C   0  0
   39.9220    5.9100    0.0000 C   0  0
   39.2080    5.4970    0.0000 C   0  0
   39.2080    4.6720    0.0000 C   0  0
   38.4930    4.2600    0.0000 C   0  0
   38.4930    3.4350    0.0000 C   0  0
   37.7780    3.0220    0.0000 C   0  0
   37.7780    2.1970    0.0000 C   0  0
   37.0640    1.7850    0.0000 C   0  0
   37.0640    0.9600    0.0000 C   0  0
   37.7780    0.5470    0.0000 O   0  0
   42.7800    6.7350    0.0000 C   0  0
   43.4940    7.1470    0.0000 C   0  0
   44.2090    6.7350    0.0000 C   0  0
   44.9230    7.1470    0.0000 C   0  0
   45.6380    6.7350    0.0000 C   0  0
   46.3520    7.1470    0.0000 C   0  0
   47.0670    6.7350    0.0000 C   0  0
   47.7810    7.1470    0.0000 C   0  0
   48.4960    6.7350    0.0000 C   0  0
   48.4960    5.9100    0.0000 C   0  0
   47.7810    5.4970    0.0000 C   0  0
   47.7810    4.6720    0.0000 C   0  0
   47.0670    4.2600    0.0000 C   0  0
   47.0670    3.4350    0.0000 C   0  0
   46.3520    3.0220    0.0000 C   0  0
   46.3520    2.1970    0.0000 C   0  0
   45.6380    1.7850    0.0000 C   0  0
   45.6380    0.9600    0.0000 C   0  0
   46.3520    0.5470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10247

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16861

> <Molecular_Formula>
C81H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1450.987879

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   38.9050   -3.9270    0.0000 C   0  0
   38.1900   -4.3400    0.0000 C   0  0  2  0  0  0
   37.4760   -3.9270    0.0000 C   0  0
   39.6190   -4.3400    0.0000 O   0  0
   36.7610   -4.3400    0.0000 O   0  0
   38.1900   -5.1650    0.0000 O   0  0
   34.6180   -3.9270    0.0000 C   0  0
   33.9030   -3.5150    0.0000 C   0  0  1  0  0  0
   33.1890   -3.9270    0.0000 C   0  0
   35.3320   -3.5150    0.0000 O   0  0
   32.4740   -3.5150    0.0000 O   0  0
   33.9030   -2.6900    0.0000 O   0  0
   36.0470   -3.9270    0.0000 P   0  0
   35.6340   -4.6420    0.0000 O   0  0
   36.4590   -3.2130    0.0000 O   0  0
   41.7620   -3.9270    0.0000 C   0  0
   42.4770   -3.5150    0.0000 C   0  0  1  0  0  0
   43.1910   -3.9270    0.0000 C   0  0
   41.0480   -3.5150    0.0000 O   0  0
   43.9060   -3.5150    0.0000 O   0  0
   42.4770   -2.6900    0.0000 O   0  0
   40.3340   -3.9270    0.0000 P   0  0
   39.9210   -3.2130    0.0000 O   0  0
   40.7460   -4.6420    0.0000 O   0  0
   29.6160   -8.4650    0.0000 C   0  0
   29.6160   -7.6400    0.0000 C   0  0
   28.9020   -7.2270    0.0000 C   0  0
   28.9020   -6.4020    0.0000 C   0  0
   28.1880   -5.9900    0.0000 C   0  0
   27.4730   -6.4020    0.0000 C   0  0
   26.7590   -5.9900    0.0000 C   0  0
   26.7590   -5.1650    0.0000 C   0  0
   26.0440   -4.7520    0.0000 C   0  0
   26.0440   -3.9270    0.0000 C   0  0
   26.7590   -3.5150    0.0000 C   0  0
   27.4730   -3.9270    0.0000 C   0  0
   28.1880   -3.5150    0.0000 C   0  0
   28.9020   -3.9270    0.0000 C   0  0
   29.6160   -3.5150    0.0000 C   0  0
   30.3310   -3.9270    0.0000 C   0  0
   31.0450   -3.5150    0.0000 C   0  0
   31.7600   -3.9270    0.0000 C   0  0
   31.7600   -4.7520    0.0000 O   0  0
   48.1930   -1.0400    0.0000 C   0  0
   48.9070   -1.4520    0.0000 C   0  0
   49.6220   -1.0400    0.0000 C   0  0
   50.3360   -1.4520    0.0000 C   0  0
   51.0510   -1.0400    0.0000 C   0  0
   51.7650   -1.4520    0.0000 C   0  0
   51.7650   -2.2770    0.0000 C   0  0
   51.0510   -2.6900    0.0000 C   0  0
   51.0510   -3.5150    0.0000 C   0  0
   50.3360   -3.9270    0.0000 C   0  0
   49.6220   -3.5150    0.0000 C   0  0
   48.9070   -3.9270    0.0000 C   0  0
   48.1930   -3.5150    0.0000 C   0  0
   47.4780   -3.9270    0.0000 C   0  0
   46.7640   -3.5150    0.0000 C   0  0
   46.0490   -3.9270    0.0000 C   0  0
   45.3350   -3.5150    0.0000 C   0  0
   44.6200   -3.9270    0.0000 C   0  0
   44.6200   -4.7520    0.0000 O   0  0
   33.9030    2.2600    0.0000 C   0  0
   34.6180    2.6730    0.0000 C   0  0
   34.6180    3.4980    0.0000 C   0  0
   35.3320    3.9100    0.0000 C   0  0
   35.3320    4.7350    0.0000 C   0  0
   36.0470    5.1480    0.0000 C   0  0
   36.7610    4.7350    0.0000 C   0  0
   36.7610    3.9100    0.0000 C   0  0
   37.4760    3.4980    0.0000 C   0  0
   37.4760    2.6730    0.0000 C   0  0
   36.7610    2.2600    0.0000 C   0  0
   36.7610    1.4350    0.0000 C   0  0
   36.0470    1.0230    0.0000 C   0  0
   36.0470    0.1980    0.0000 C   0  0
   35.3320   -0.2150    0.0000 C   0  0
   35.3320   -1.0400    0.0000 C   0  0
   34.6180   -1.4520    0.0000 C   0  0
   34.6180   -2.2770    0.0000 C   0  0
   35.3320   -2.6900    0.0000 O   0  0
   40.3340   -1.4520    0.0000 C   0  0
   39.6190   -1.0400    0.0000 C   0  0
   38.9050   -1.4520    0.0000 C   0  0
   38.1900   -1.0400    0.0000 C   0  0
   37.4760   -1.4520    0.0000 C   0  0
   36.7610   -1.0400    0.0000 C   0  0
   36.7610   -0.2150    0.0000 C   0  0
   37.4760    0.1980    0.0000 C   0  0
   37.4760    1.0230    0.0000 C   0  0
   38.1900    1.4350    0.0000 C   0  0
   38.9050    1.0230    0.0000 C   0  0
   39.6190    1.4350    0.0000 C   0  0
   40.3340    1.0230    0.0000 C   0  0
   40.3340    0.1980    0.0000 C   0  0
   41.0480   -0.2150    0.0000 C   0  0
   41.0480   -1.0400    0.0000 C   0  0
   41.7620   -1.4520    0.0000 C   0  0
   41.7620   -2.2770    0.0000 C   0  0
   41.0480   -2.6900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10248

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16862

> <Molecular_Formula>
C81H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1446.956579

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.3750   -0.6110    0.0000 C   0  0
   40.6600   -1.0240    0.0000 C   0  0  2  0  0  0
   39.9460   -0.6110    0.0000 C   0  0
   42.0890   -1.0240    0.0000 O   0  0
   39.2320   -1.0240    0.0000 O   0  0
   40.6600   -1.8490    0.0000 O   0  0
   37.0880   -0.6110    0.0000 C   0  0
   36.3740   -0.1990    0.0000 C   0  0  1  0  0  0
   35.6590   -0.6110    0.0000 C   0  0
   37.8020   -0.1990    0.0000 O   0  0
   34.9450   -0.1990    0.0000 O   0  0
   36.3740    0.6260    0.0000 O   0  0
   38.5170   -0.6110    0.0000 P   0  0
   38.1040   -1.3260    0.0000 O   0  0
   38.9300    0.1030    0.0000 O   0  0
   44.2330   -0.6110    0.0000 C   0  0
   44.9470   -0.1990    0.0000 C   0  0  1  0  0  0
   45.6620   -0.6110    0.0000 C   0  0
   43.5180   -0.1990    0.0000 O   0  0
   46.3760   -0.1990    0.0000 O   0  0
   44.9470    0.6260    0.0000 O   0  0
   42.8040   -0.6110    0.0000 P   0  0
   42.3910    0.1030    0.0000 O   0  0
   43.2160   -1.3260    0.0000 O   0  0
   32.0870   -5.1490    0.0000 C   0  0
   32.0870   -4.3240    0.0000 C   0  0
   31.3720   -3.9110    0.0000 C   0  0
   31.3720   -3.0860    0.0000 C   0  0
   30.6580   -2.6740    0.0000 C   0  0
   29.9430   -3.0860    0.0000 C   0  0
   29.2290   -2.6740    0.0000 C   0  0
   29.2290   -1.8490    0.0000 C   0  0
   28.5140   -1.4360    0.0000 C   0  0
   28.5140   -0.6110    0.0000 C   0  0
   29.2290   -0.1990    0.0000 C   0  0
   29.9430   -0.6110    0.0000 C   0  0
   30.6580   -0.1990    0.0000 C   0  0
   31.3720   -0.6110    0.0000 C   0  0
   32.0870   -0.1990    0.0000 C   0  0
   32.8010   -0.6110    0.0000 C   0  0
   33.5160   -0.1990    0.0000 C   0  0
   34.2300   -0.6110    0.0000 C   0  0
   34.2300   -1.4360    0.0000 O   0  0
   50.6630    2.2760    0.0000 C   0  0
   51.3780    1.8640    0.0000 C   0  0
   52.0920    2.2760    0.0000 C   0  0
   52.8060    1.8640    0.0000 C   0  0
   53.5210    2.2760    0.0000 C   0  0
   54.2350    1.8640    0.0000 C   0  0
   54.2350    1.0390    0.0000 C   0  0
   53.5210    0.6260    0.0000 C   0  0
   53.5210   -0.1990    0.0000 C   0  0
   52.8060   -0.6110    0.0000 C   0  0
   52.0920   -0.1990    0.0000 C   0  0
   51.3780   -0.6110    0.0000 C   0  0
   50.6630   -0.1990    0.0000 C   0  0
   49.9490   -0.6110    0.0000 C   0  0
   49.2340   -0.1990    0.0000 C   0  0
   48.5200   -0.6110    0.0000 C   0  0
   47.8050   -0.1990    0.0000 C   0  0
   47.0910   -0.6110    0.0000 C   0  0
   47.0910   -1.4360    0.0000 O   0  0
   36.3740    5.5760    0.0000 C   0  0
   37.0880    5.9890    0.0000 C   0  0
   37.0880    6.8140    0.0000 C   0  0
   37.8020    7.2260    0.0000 C   0  0
   37.8020    8.0510    0.0000 C   0  0
   38.5170    8.4640    0.0000 C   0  0
   39.2320    8.0510    0.0000 C   0  0
   39.2320    7.2260    0.0000 C   0  0
   39.9460    6.8140    0.0000 C   0  0
   39.9460    5.9890    0.0000 C   0  0
   39.2320    5.5760    0.0000 C   0  0
   39.2320    4.7510    0.0000 C   0  0
   38.5170    4.3390    0.0000 C   0  0
   38.5170    3.5140    0.0000 C   0  0
   37.8020    3.1010    0.0000 C   0  0
   37.8020    2.2760    0.0000 C   0  0
   37.0880    1.8640    0.0000 C   0  0
   37.0880    1.0390    0.0000 C   0  0
   37.8020    0.6260    0.0000 O   0  0
   44.2330    6.8140    0.0000 C   0  0
   44.9470    7.2260    0.0000 C   0  0
   44.9470    8.0510    0.0000 C   0  0
   45.6620    8.4640    0.0000 C   0  0
   46.3760    8.0510    0.0000 C   0  0
   47.0910    8.4640    0.0000 C   0  0
   47.8050    8.0510    0.0000 C   0  0
   47.8050    7.2260    0.0000 C   0  0
   48.5200    6.8140    0.0000 C   0  0
   48.5200    5.9890    0.0000 C   0  0
   47.8050    5.5760    0.0000 C   0  0
   47.8050    4.7510    0.0000 C   0  0
   47.0910    4.3390    0.0000 C   0  0
   47.0910    3.5140    0.0000 C   0  0
   46.3760    3.1010    0.0000 C   0  0
   46.3760    2.2760    0.0000 C   0  0
   45.6620    1.8640    0.0000 C   0  0
   45.6620    1.0390    0.0000 C   0  0
   46.3760    0.6260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10249

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16863

> <Molecular_Formula>
C81H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1446.956579

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   38.9200   -3.8840    0.0000 C   0  0
   38.2060   -4.2960    0.0000 C   0  0  2  0  0  0
   37.4920   -3.8840    0.0000 C   0  0
   39.6350   -4.2960    0.0000 O   0  0
   36.7770   -4.2960    0.0000 O   0  0
   38.2060   -5.1210    0.0000 O   0  0
   34.6340   -3.8840    0.0000 C   0  0
   33.9190   -3.4710    0.0000 C   0  0  1  0  0  0
   33.2050   -3.8840    0.0000 C   0  0
   35.3480   -3.4710    0.0000 O   0  0
   32.4900   -3.4710    0.0000 O   0  0
   33.9190   -2.6460    0.0000 O   0  0
   36.0630   -3.8840    0.0000 P   0  0
   35.6500   -4.5980    0.0000 O   0  0
   36.4750   -3.1690    0.0000 O   0  0
   41.7780   -3.8840    0.0000 C   0  0
   42.4930   -3.4710    0.0000 C   0  0  1  0  0  0
   43.2070   -3.8840    0.0000 C   0  0
   41.0640   -3.4710    0.0000 O   0  0
   43.9220   -3.4710    0.0000 O   0  0
   42.4930   -2.6460    0.0000 O   0  0
   40.3490   -3.8840    0.0000 P   0  0
   39.9370   -3.1690    0.0000 O   0  0
   40.7620   -4.5980    0.0000 O   0  0
   26.7740    1.4790    0.0000 C   0  0
   26.0600    1.0660    0.0000 C   0  0
   26.0600    0.2410    0.0000 C   0  0
   25.3460   -0.1710    0.0000 C   0  0
   25.3460   -0.9960    0.0000 C   0  0
   24.6310   -1.4090    0.0000 C   0  0
   24.6310   -2.2340    0.0000 C   0  0
   25.3460   -2.6460    0.0000 C   0  0
   25.3460   -3.4710    0.0000 C   0  0
   26.0600   -3.8840    0.0000 C   0  0
   26.7740   -3.4710    0.0000 C   0  0
   27.4890   -3.8840    0.0000 C   0  0
   28.2030   -3.4710    0.0000 C   0  0
   28.9180   -3.8840    0.0000 C   0  0
   29.6320   -3.4710    0.0000 C   0  0
   30.3470   -3.8840    0.0000 C   0  0
   31.0610   -3.4710    0.0000 C   0  0
   31.7760   -3.8840    0.0000 C   0  0
   31.7760   -4.7090    0.0000 O   0  0
   33.9190    7.2540    0.0000 C   0  0
   33.9190    6.4290    0.0000 C   0  0
   34.6340    6.0160    0.0000 C   0  0
   34.6340    5.1910    0.0000 C   0  0
   35.3480    4.7790    0.0000 C   0  0
   36.0630    5.1910    0.0000 C   0  0
   36.7770    4.7790    0.0000 C   0  0
   36.7770    3.9540    0.0000 C   0  0
   37.4920    3.5410    0.0000 C   0  0
   37.4920    2.7160    0.0000 C   0  0
   36.7770    2.3040    0.0000 C   0  0
   36.7770    1.4790    0.0000 C   0  0
   36.0630    1.0660    0.0000 C   0  0
   36.0630    0.2410    0.0000 C   0  0
   35.3480   -0.1710    0.0000 C   0  0
   35.3480   -0.9960    0.0000 C   0  0
   34.6340   -1.4090    0.0000 C   0  0
   34.6340   -2.2340    0.0000 C   0  0
   35.3480   -2.6460    0.0000 O   0  0
   40.3490    3.5410    0.0000 C   0  0
   41.0640    3.9540    0.0000 C   0  0
   41.0640    4.7790    0.0000 C   0  0
   41.7780    5.1910    0.0000 C   0  0
   42.4930    4.7790    0.0000 C   0  0
   43.2070    5.1910    0.0000 C   0  0
   43.9220    4.7790    0.0000 C   0  0
   43.9220    3.9540    0.0000 C   0  0
   44.6360    3.5410    0.0000 C   0  0
   44.6360    2.7160    0.0000 C   0  0
   43.9220    2.3040    0.0000 C   0  0
   43.2070    2.7160    0.0000 C   0  0
   42.4930    2.3040    0.0000 C   0  0
   42.4930    1.4790    0.0000 C   0  0
   43.2070    1.0660    0.0000 C   0  0
   43.2070    0.2410    0.0000 C   0  0
   42.4930   -0.1710    0.0000 C   0  0
   41.7780    0.2410    0.0000 C   0  0
   41.0640   -0.1710    0.0000 C   0  0
   41.0640   -0.9960    0.0000 C   0  0
   41.7780   -1.4090    0.0000 C   0  0
   41.7780   -2.2340    0.0000 C   0  0
   41.0640   -2.6460    0.0000 O   0  0
   52.4950   -3.4710    0.0000 C   0  0
   52.4950   -2.6460    0.0000 C   0  0
   51.7810   -2.2340    0.0000 C   0  0
   51.7810   -1.4090    0.0000 C   0  0
   51.0660   -0.9960    0.0000 C   0  0
   51.0660   -0.1710    0.0000 C   0  0
   50.3520    0.2410    0.0000 C   0  0
   49.6380   -0.1710    0.0000 C   0  0
   48.9230    0.2410    0.0000 C   0  0
   48.2090   -0.1710    0.0000 C   0  0
   48.2090   -0.9960    0.0000 C   0  0
   48.9230   -1.4090    0.0000 C   0  0
   48.9230   -2.2340    0.0000 C   0  0
   48.2090   -2.6460    0.0000 C   0  0
   48.2090   -3.4710    0.0000 C   0  0
   47.4940   -3.8840    0.0000 C   0  0
   46.7800   -3.4710    0.0000 C   0  0
   46.0650   -3.8840    0.0000 C   0  0
   45.3510   -3.4710    0.0000 C   0  0
   44.6360   -3.8840    0.0000 C   0  0
   44.6360   -4.7090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20105  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10250

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16864

> <Molecular_Formula>
C87H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1520.972229

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   37.1490  -14.9770    0.0000 C   0  0
   36.4350  -14.5650    0.0000 C   0  0  1  0  0  0
   35.7200  -14.9770    0.0000 C   0  0
   37.8640  -14.5650    0.0000 O   0  0
   35.0060  -14.5650    0.0000 O   0  0
   36.4350  -13.7400    0.0000 O   0  0
   32.8620  -14.9770    0.0000 C   0  0
   32.1480  -15.3900    0.0000 C   0  0  1  0  0  0
   31.4340  -14.9770    0.0000 C   0  0
   33.5770  -15.3900    0.0000 O   0  0
   30.7190  -15.3900    0.0000 O   0  0
   32.1480  -16.2150    0.0000 O   0  0
   34.2910  -14.9770    0.0000 P   0  0
   33.8790  -14.2630    0.0000 O   0  0
   34.7040  -15.6920    0.0000 O   0  0
   40.0070  -14.9770    0.0000 C   0  0
   40.7220  -15.3900    0.0000 C   0  0  1  0  0  0
   41.4360  -14.9770    0.0000 C   0  0
   39.2930  -15.3900    0.0000 O   0  0
   42.1500  -15.3900    0.0000 O   0  0
   40.7220  -16.2150    0.0000 O   0  0
   38.5780  -14.9770    0.0000 P   0  0
   38.1660  -15.6920    0.0000 O   0  0
   38.9910  -14.2630    0.0000 O   0  0
   26.4320  -17.8650    0.0000 C   0  0
   25.7180  -17.4520    0.0000 C   0  0
   25.0030  -17.8650    0.0000 C   0  0
   24.2890  -17.4520    0.0000 C   0  0
   23.5740  -17.8650    0.0000 C   0  0
   22.8600  -17.4520    0.0000 C   0  0
   22.8600  -16.6270    0.0000 C   0  0
   23.5740  -16.2150    0.0000 C   0  0
   23.5740  -15.3900    0.0000 C   0  0
   24.2890  -14.9770    0.0000 C   0  0
   25.0030  -15.3900    0.0000 C   0  0
   25.7180  -14.9770    0.0000 C   0  0
   26.4320  -15.3900    0.0000 C   0  0
   27.1470  -14.9770    0.0000 C   0  0
   27.8610  -15.3900    0.0000 C   0  0
   28.5760  -14.9770    0.0000 C   0  0
   29.2900  -15.3900    0.0000 C   0  0
   30.0040  -14.9770    0.0000 C   0  0
   30.0040  -14.1520    0.0000 O   0  0
   32.1480  -21.1650    0.0000 C   0  0
   31.4340  -21.5770    0.0000 C   0  0
   31.4340  -22.4020    0.0000 C   0  0
   30.7190  -22.8150    0.0000 C   0  0
   30.7190  -23.6400    0.0000 C   0  0
   30.0040  -24.0520    0.0000 C   0  0
   29.2900  -23.6400    0.0000 C   0  0
   29.2900  -22.8150    0.0000 C   0  0
   28.5760  -22.4020    0.0000 C   0  0
   28.5760  -21.5770    0.0000 C   0  0
   29.2900  -21.1650    0.0000 C   0  0
   29.2900  -20.3400    0.0000 C   0  0
   30.0040  -19.9270    0.0000 C   0  0
   30.0040  -19.1020    0.0000 C   0  0
   30.7190  -18.6900    0.0000 C   0  0
   30.7190  -17.8650    0.0000 C   0  0
   31.4340  -17.4520    0.0000 C   0  0
   31.4340  -16.6270    0.0000 C   0  0
   30.7190  -16.2150    0.0000 O   0  0
   45.0080  -12.9150    0.0000 C   0  0
   45.7230  -12.5020    0.0000 C   0  0
   45.7230  -11.6770    0.0000 C   0  0
   46.4370  -11.2650    0.0000 C   0  0
   47.1520  -11.6770    0.0000 C   0  0
   47.8660  -11.2650    0.0000 C   0  0
   48.5810  -11.6770    0.0000 C   0  0
   48.5810  -12.5020    0.0000 C   0  0
   49.2950  -12.9150    0.0000 C   0  0
   49.2950  -13.7400    0.0000 C   0  0
   48.5810  -14.1520    0.0000 C   0  0
   48.5810  -14.9770    0.0000 C   0  0
   47.8660  -15.3900    0.0000 C   0  0
   47.1520  -14.9770    0.0000 C   0  0
   46.4370  -15.3900    0.0000 C   0  0
   45.7230  -14.9770    0.0000 C   0  0
   45.0080  -15.3900    0.0000 C   0  0
   44.2940  -14.9770    0.0000 C   0  0
   43.5800  -15.3900    0.0000 C   0  0
   42.8650  -14.9770    0.0000 C   0  0
   42.8650  -14.1520    0.0000 O   0  0
   45.7230  -22.4020    0.0000 C   0  0
   45.0080  -22.8150    0.0000 C   0  0
   45.0080  -23.6400    0.0000 C   0  0
   44.2940  -24.0520    0.0000 C   0  0
   43.5800  -23.6400    0.0000 C   0  0
   42.8650  -24.0520    0.0000 C   0  0
   42.1500  -23.6400    0.0000 C   0  0
   42.1500  -22.8150    0.0000 C   0  0
   41.4360  -22.4020    0.0000 C   0  0
   41.4360  -21.5770    0.0000 C   0  0
   42.1500  -21.1650    0.0000 C   0  0
   42.1500  -20.3400    0.0000 C   0  0
   42.8650  -19.9270    0.0000 C   0  0
   43.5800  -20.3400    0.0000 C   0  0
   44.2940  -19.9270    0.0000 C   0  0
   44.2940  -19.1020    0.0000 C   0  0
   43.5800  -18.6900    0.0000 C   0  0
   42.8650  -19.1020    0.0000 C   0  0
   42.1500  -18.6900    0.0000 C   0  0
   42.1500  -17.8650    0.0000 C   0  0
   41.4360  -17.4520    0.0000 C   0  0
   41.4360  -16.6270    0.0000 C   0  0
   42.1500  -16.2150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 82  1  0
 21105  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  2  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10251

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16865

> <Molecular_Formula>
C87H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1520.972229

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   41.1440   -4.5110    0.0000 C   0  0
   40.4300   -4.9240    0.0000 C   0  0  2  0  0  0
   39.7150   -4.5110    0.0000 C   0  0
   41.8590   -4.9240    0.0000 O   0  0
   39.0010   -4.9240    0.0000 O   0  0
   40.4300   -5.7490    0.0000 O   0  0
   36.8580   -4.5110    0.0000 C   0  0
   36.1430   -4.0990    0.0000 C   0  0  1  0  0  0
   35.4290   -4.5110    0.0000 C   0  0
   37.5720   -4.0990    0.0000 O   0  0
   34.7140   -4.0990    0.0000 O   0  0
   36.1430   -3.2740    0.0000 O   0  0
   38.2860   -4.5110    0.0000 P   0  0
   37.8740   -5.2260    0.0000 O   0  0
   38.6990   -3.7970    0.0000 O   0  0
   44.0020   -4.5110    0.0000 C   0  0
   44.7170   -4.0990    0.0000 C   0  0  1  0  0  0
   45.4310   -4.5110    0.0000 C   0  0
   43.2880   -4.0990    0.0000 O   0  0
   46.1460   -4.0990    0.0000 O   0  0
   44.7170   -3.2740    0.0000 O   0  0
   42.5730   -4.5110    0.0000 P   0  0
   42.1610   -3.7970    0.0000 O   0  0
   42.9860   -5.2260    0.0000 O   0  0
   31.8560   -9.0490    0.0000 C   0  0
   31.8560   -8.2240    0.0000 C   0  0
   31.1420   -7.8110    0.0000 C   0  0
   31.1420   -6.9860    0.0000 C   0  0
   30.4270   -6.5740    0.0000 C   0  0
   29.7130   -6.9860    0.0000 C   0  0
   28.9980   -6.5740    0.0000 C   0  0
   28.9980   -5.7490    0.0000 C   0  0
   28.2840   -5.3360    0.0000 C   0  0
   28.2840   -4.5110    0.0000 C   0  0
   28.9980   -4.0990    0.0000 C   0  0
   29.7130   -4.5110    0.0000 C   0  0
   30.4270   -4.0990    0.0000 C   0  0
   31.1420   -4.5110    0.0000 C   0  0
   31.8560   -4.0990    0.0000 C   0  0
   32.5710   -4.5110    0.0000 C   0  0
   33.2850   -4.0990    0.0000 C   0  0
   34.0000   -4.5110    0.0000 C   0  0
   34.0000   -5.3360    0.0000 O   0  0
   36.8580    0.4390    0.0000 C   0  0
   36.8580   -0.3860    0.0000 C   0  0
   36.1430   -0.7990    0.0000 C   0  0
   35.4290   -0.3860    0.0000 C   0  0
   34.7140   -0.7990    0.0000 C   0  0
   34.0000   -0.3860    0.0000 C   0  0
   34.0000    0.4390    0.0000 C   0  0
   34.7140    0.8510    0.0000 C   0  0
   34.7140    1.6760    0.0000 C   0  0
   35.4290    2.0890    0.0000 C   0  0
   36.1430    1.6760    0.0000 C   0  0
   36.8580    2.0890    0.0000 C   0  0
   37.5720    1.6760    0.0000 C   0  0
   37.5720    0.8510    0.0000 C   0  0
   38.2860    0.4390    0.0000 C   0  0
   38.2860   -0.3860    0.0000 C   0  0
   37.5720   -0.7990    0.0000 C   0  0
   37.5720   -1.6240    0.0000 C   0  0
   36.8580   -2.0360    0.0000 C   0  0
   36.8580   -2.8610    0.0000 C   0  0
   37.5720   -3.2740    0.0000 O   0  0
   45.4310    0.4390    0.0000 C   0  0
   45.4310   -0.3860    0.0000 C   0  0
   44.7170   -0.7990    0.0000 C   0  0
   44.0020   -0.3860    0.0000 C   0  0
   43.2880   -0.7990    0.0000 C   0  0
   42.5730   -0.3860    0.0000 C   0  0
   42.5730    0.4390    0.0000 C   0  0
   43.2880    0.8510    0.0000 C   0  0
   43.2880    1.6760    0.0000 C   0  0
   44.0020    2.0890    0.0000 C   0  0
   44.7170    1.6760    0.0000 C   0  0
   45.4310    2.0890    0.0000 C   0  0
   46.1460    1.6760    0.0000 C   0  0
   46.1460    0.8510    0.0000 C   0  0
   46.8600    0.4390    0.0000 C   0  0
   46.8600   -0.3860    0.0000 C   0  0
   46.1460   -0.7990    0.0000 C   0  0
   46.1460   -1.6240    0.0000 C   0  0
   45.4310   -2.0360    0.0000 C   0  0
   45.4310   -2.8610    0.0000 C   0  0
   46.1460   -3.2740    0.0000 O   0  0
   49.7180   -2.8610    0.0000 C   0  0
   49.0040   -3.2740    0.0000 C   0  0
   48.2890   -2.8610    0.0000 C   0  0
   48.2890   -2.0360    0.0000 C   0  0
   47.5750   -1.6240    0.0000 C   0  0
   47.5750   -0.7990    0.0000 C   0  0
   48.2890   -0.3860    0.0000 C   0  0
   49.0040   -0.7990    0.0000 C   0  0
   49.7180   -0.3860    0.0000 C   0  0
   50.4320   -0.7990    0.0000 C   0  0
   50.4320   -1.6240    0.0000 C   0  0
   51.1470   -2.0360    0.0000 C   0  0
   51.1470   -2.8610    0.0000 C   0  0
   50.4320   -3.2740    0.0000 C   0  0
   50.4320   -4.0990    0.0000 C   0  0
   49.7180   -4.5110    0.0000 C   0  0
   49.0040   -4.0990    0.0000 C   0  0
   48.2890   -4.5110    0.0000 C   0  0
   47.5750   -4.0990    0.0000 C   0  0
   46.8600   -4.5110    0.0000 C   0  0
   46.8600   -5.3360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 63  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20105  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10252

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16866

> <Molecular_Formula>
C87H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1520.972229

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   38.4680  -14.9050    0.0000 C   0  0
   37.7530  -14.4930    0.0000 C   0  0  1  0  0  0
   37.0390  -14.9050    0.0000 C   0  0
   39.1820  -14.4930    0.0000 O   0  0
   36.3240  -14.4930    0.0000 O   0  0
   37.7530  -13.6680    0.0000 O   0  0
   34.1810  -14.9050    0.0000 C   0  0
   33.4660  -15.3180    0.0000 C   0  0  1  0  0  0
   32.7520  -14.9050    0.0000 C   0  0
   34.8950  -15.3180    0.0000 O   0  0
   32.0380  -15.3180    0.0000 O   0  0
   33.4660  -16.1430    0.0000 O   0  0
   35.6100  -14.9050    0.0000 P   0  0
   35.1970  -14.1910    0.0000 O   0  0
   36.0220  -15.6200    0.0000 O   0  0
   41.3260  -14.9050    0.0000 C   0  0
   42.0400  -15.3180    0.0000 C   0  0  1  0  0  0
   42.7540  -14.9050    0.0000 C   0  0
   40.6110  -15.3180    0.0000 O   0  0
   43.4690  -15.3180    0.0000 O   0  0
   42.0400  -16.1430    0.0000 O   0  0
   39.8970  -14.9050    0.0000 P   0  0
   39.4840  -15.6200    0.0000 O   0  0
   40.3090  -14.1910    0.0000 O   0  0
   27.7510  -17.7930    0.0000 C   0  0
   27.0360  -17.3800    0.0000 C   0  0
   26.3220  -17.7930    0.0000 C   0  0
   25.6070  -17.3800    0.0000 C   0  0
   24.8930  -17.7930    0.0000 C   0  0
   24.1780  -17.3800    0.0000 C   0  0
   24.1780  -16.5550    0.0000 C   0  0
   24.8930  -16.1430    0.0000 C   0  0
   24.8930  -15.3180    0.0000 C   0  0
   25.6070  -14.9050    0.0000 C   0  0
   26.3220  -15.3180    0.0000 C   0  0
   27.0360  -14.9050    0.0000 C   0  0
   27.7510  -15.3180    0.0000 C   0  0
   28.4650  -14.9050    0.0000 C   0  0
   29.1800  -15.3180    0.0000 C   0  0
   29.8940  -14.9050    0.0000 C   0  0
   30.6080  -15.3180    0.0000 C   0  0
   31.3230  -14.9050    0.0000 C   0  0
   31.3230  -14.0800    0.0000 O   0  0
   46.3270  -12.8430    0.0000 C   0  0
   47.0410  -12.4300    0.0000 C   0  0
   47.0410  -11.6050    0.0000 C   0  0
   47.7560  -11.1930    0.0000 C   0  0
   48.4700  -11.6050    0.0000 C   0  0
   49.1850  -11.1930    0.0000 C   0  0
   49.8990  -11.6050    0.0000 C   0  0
   49.8990  -12.4300    0.0000 C   0  0
   50.6140  -12.8430    0.0000 C   0  0
   50.6140  -13.6680    0.0000 C   0  0
   49.8990  -14.0800    0.0000 C   0  0
   49.8990  -14.9050    0.0000 C   0  0
   49.1850  -15.3180    0.0000 C   0  0
   48.4700  -14.9050    0.0000 C   0  0
   47.7560  -15.3180    0.0000 C   0  0
   47.0410  -14.9050    0.0000 C   0  0
   46.3270  -15.3180    0.0000 C   0  0
   45.6120  -14.9050    0.0000 C   0  0
   44.8980  -15.3180    0.0000 C   0  0
   44.1840  -14.9050    0.0000 C   0  0
   44.1840  -14.0800    0.0000 O   0  0
   45.6120  -17.3800    0.0000 C   0  0
   46.3270  -17.7930    0.0000 C   0  0
   47.0410  -17.3800    0.0000 C   0  0
   47.7560  -17.7930    0.0000 C   0  0
   47.7560  -18.6180    0.0000 C   0  0
   48.4700  -19.0300    0.0000 C   0  0
   48.4700  -19.8550    0.0000 C   0  0
   47.7560  -20.2680    0.0000 C   0  0
   47.7560  -21.0930    0.0000 C   0  0
   47.0410  -21.5050    0.0000 C   0  0
   46.3270  -21.0930    0.0000 C   0  0
   45.6120  -21.5050    0.0000 C   0  0
   44.8980  -21.0930    0.0000 C   0  0
   44.8980  -20.2680    0.0000 C   0  0
   44.1840  -19.8550    0.0000 C   0  0
   44.1840  -19.0300    0.0000 C   0  0
   43.4690  -18.6180    0.0000 C   0  0
   43.4690  -17.7930    0.0000 C   0  0
   42.7540  -17.3800    0.0000 C   0  0
   42.7540  -16.5550    0.0000 C   0  0
   43.4690  -16.1430    0.0000 O   0  0
   37.0390  -17.3800    0.0000 C   0  0
   37.7530  -17.7930    0.0000 C   0  0
   38.4680  -17.3800    0.0000 C   0  0
   39.1820  -17.7930    0.0000 C   0  0
   39.1820  -18.6180    0.0000 C   0  0
   39.8970  -19.0300    0.0000 C   0  0
   39.8970  -19.8550    0.0000 C   0  0
   39.1820  -20.2680    0.0000 C   0  0
   39.1820  -21.0930    0.0000 C   0  0
   38.4680  -21.5050    0.0000 C   0  0
   37.7530  -21.0930    0.0000 C   0  0
   37.0390  -21.5050    0.0000 C   0  0
   36.3240  -21.0930    0.0000 C   0  0
   36.3240  -20.2680    0.0000 C   0  0
   35.6100  -19.8550    0.0000 C   0  0
   35.6100  -19.0300    0.0000 C   0  0
   34.8950  -18.6180    0.0000 C   0  0
   34.8950  -17.7930    0.0000 C   0  0
   34.1810  -17.3800    0.0000 C   0  0
   34.1810  -16.5550    0.0000 C   0  0
   34.8950  -16.1430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12105  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 63  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10253

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16867

> <Molecular_Formula>
C87H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1520.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   41.9420   -2.5490    0.0000 C   0  0
   41.2270   -2.9620    0.0000 C   0  0  2  0  0  0
   40.5130   -2.5490    0.0000 C   0  0
   42.6560   -2.9620    0.0000 O   0  0
   39.7980   -2.9620    0.0000 O   0  0
   41.2270   -3.7860    0.0000 O   0  0
   37.6550   -2.5490    0.0000 C   0  0
   36.9400   -2.1360    0.0000 C   0  0  1  0  0  0
   36.2260   -2.5490    0.0000 C   0  0
   38.3690   -2.1360    0.0000 O   0  0
   35.5120   -2.1360    0.0000 O   0  0
   36.9400   -1.3120    0.0000 O   0  0
   39.0840   -2.5490    0.0000 P   0  0
   38.6710   -3.2630    0.0000 O   0  0
   39.4960   -1.8340    0.0000 O   0  0
   44.8000   -2.5490    0.0000 C   0  0
   45.5140   -2.1360    0.0000 C   0  0  1  0  0  0
   46.2280   -2.5490    0.0000 C   0  0
   44.0850   -2.1360    0.0000 O   0  0
   46.9430   -2.1360    0.0000 O   0  0
   45.5140   -1.3120    0.0000 O   0  0
   43.3710   -2.5490    0.0000 P   0  0
   42.9580   -1.8340    0.0000 O   0  0
   43.7830   -3.2630    0.0000 O   0  0
   36.9400    3.6380    0.0000 C   0  0
   37.6550    4.0510    0.0000 C   0  0
   37.6550    4.8760    0.0000 C   0  0
   38.3690    5.2880    0.0000 C   0  0
   38.3690    6.1140    0.0000 C   0  0
   39.0840    6.5260    0.0000 C   0  0
   39.7980    6.1140    0.0000 C   0  0
   39.7980    5.2880    0.0000 C   0  0
   40.5130    4.8760    0.0000 C   0  0
   40.5130    4.0510    0.0000 C   0  0
   39.7980    3.6380    0.0000 C   0  0
   39.7980    2.8140    0.0000 C   0  0
   39.0840    2.4010    0.0000 C   0  0
   39.0840    1.5760    0.0000 C   0  0
   38.3690    1.1640    0.0000 C   0  0
   38.3690    0.3380    0.0000 C   0  0
   37.6550   -0.0740    0.0000 C   0  0
   37.6550   -0.8990    0.0000 C   0  0
   38.3690   -1.3120    0.0000 O   0  0
   33.3680   -3.3740    0.0000 C   0  0
   32.6540   -3.7860    0.0000 C   0  0
   31.9390   -3.3740    0.0000 C   0  0
   31.2250   -3.7860    0.0000 C   0  0
   30.5100   -3.3740    0.0000 C   0  0
   29.7960   -3.7860    0.0000 C   0  0
   29.0810   -3.3740    0.0000 C   0  0
   28.3670   -3.7860    0.0000 C   0  0
   27.6520   -3.3740    0.0000 C   0  0
   27.6520   -2.5490    0.0000 C   0  0
   28.3670   -2.1360    0.0000 C   0  0
   29.0810   -2.5490    0.0000 C   0  0
   29.7960   -2.1360    0.0000 C   0  0
   30.5100   -2.5490    0.0000 C   0  0
   31.2250   -2.1360    0.0000 C   0  0
   31.9390   -2.5490    0.0000 C   0  0
   32.6540   -2.1360    0.0000 C   0  0
   33.3680   -2.5490    0.0000 C   0  0
   34.0820   -2.1360    0.0000 C   0  0
   34.7970   -2.5490    0.0000 C   0  0
   34.7970   -3.3740    0.0000 O   0  0
   45.5140    6.1140    0.0000 C   0  0
   46.2280    6.5260    0.0000 C   0  0
   46.9430    6.1140    0.0000 C   0  0
   47.6580    6.5260    0.0000 C   0  0
   48.3720    6.1140    0.0000 C   0  0
   49.0860    6.5260    0.0000 C   0  0
   49.8010    6.1140    0.0000 C   0  0
   49.8010    5.2880    0.0000 C   0  0
   49.0860    4.8760    0.0000 C   0  0
   49.0860    4.0510    0.0000 C   0  0
   48.3720    3.6380    0.0000 C   0  0
   48.3720    2.8140    0.0000 C   0  0
   47.6580    2.4010    0.0000 C   0  0
   47.6580    1.5760    0.0000 C   0  0
   46.9430    1.1640    0.0000 C   0  0
   46.9430    0.3380    0.0000 C   0  0
   46.2280   -0.0740    0.0000 C   0  0
   46.2280   -0.8990    0.0000 C   0  0
   46.9430   -1.3120    0.0000 O   0  0
   53.3730    1.5760    0.0000 C   0  0
   54.0880    1.1640    0.0000 C   0  0
   54.0880    0.3380    0.0000 C   0  0
   54.8020   -0.0740    0.0000 C   0  0
   54.8020   -0.8990    0.0000 C   0  0
   55.5170   -1.3120    0.0000 C   0  0
   55.5170   -2.1360    0.0000 C   0  0
   54.8020   -2.5490    0.0000 C   0  0
   54.0880   -2.1360    0.0000 C   0  0
   53.3730   -2.5490    0.0000 C   0  0
   52.6590   -2.1360    0.0000 C   0  0
   51.9440   -2.5490    0.0000 C   0  0
   51.2300   -2.1360    0.0000 C   0  0
   50.5150   -2.5490    0.0000 C   0  0
   49.8010   -2.1360    0.0000 C   0  0
   49.0860   -2.5490    0.0000 C   0  0
   48.3720   -2.1360    0.0000 C   0  0
   47.6580   -2.5490    0.0000 C   0  0
   47.6580   -3.3740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 63  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20101  1  0
 21 82  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10254

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16868

> <Molecular_Formula>
C83H152O17P2

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1483.050479

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   41.8470   -2.6990    0.0000 C   0  0
   41.1330   -3.1110    0.0000 C   0  0  2  0  0  0
   40.4180   -2.6990    0.0000 C   0  0
   42.5620   -3.1110    0.0000 O   0  0
   39.7040   -3.1110    0.0000 O   0  0
   41.1330   -3.9360    0.0000 O   0  0
   37.5610   -2.6990    0.0000 C   0  0
   36.8460   -2.2860    0.0000 C   0  0  1  0  0  0
   36.1320   -2.6990    0.0000 C   0  0
   38.2750   -2.2860    0.0000 O   0  0
   35.4170   -2.2860    0.0000 O   0  0
   36.8460   -1.4610    0.0000 O   0  0
   38.9900   -2.6990    0.0000 P   0  0
   38.5770   -3.4130    0.0000 O   0  0
   39.4020   -1.9840    0.0000 O   0  0
   44.7050   -2.6990    0.0000 C   0  0
   45.4200   -2.2860    0.0000 C   0  0  1  0  0  0
   46.1340   -2.6990    0.0000 C   0  0
   43.9910   -2.2860    0.0000 O   0  0
   46.8490   -2.2860    0.0000 O   0  0
   45.4200   -1.4610    0.0000 O   0  0
   43.2760   -2.6990    0.0000 P   0  0
   42.8640   -1.9840    0.0000 O   0  0
   43.6890   -3.4130    0.0000 O   0  0
   36.8460    3.4890    0.0000 C   0  0
   37.5610    3.9010    0.0000 C   0  0
   37.5610    4.7260    0.0000 C   0  0
   38.2750    5.1390    0.0000 C   0  0
   38.2750    5.9640    0.0000 C   0  0
   38.9900    6.3760    0.0000 C   0  0
   39.7040    5.9640    0.0000 C   0  0
   39.7040    5.1390    0.0000 C   0  0
   40.4180    4.7260    0.0000 C   0  0
   40.4180    3.9010    0.0000 C   0  0
   39.7040    3.4890    0.0000 C   0  0
   39.7040    2.6640    0.0000 C   0  0
   38.9900    2.2510    0.0000 C   0  0
   38.9900    1.4260    0.0000 C   0  0
   38.2750    1.0140    0.0000 C   0  0
   38.2750    0.1890    0.0000 C   0  0
   37.5610   -0.2240    0.0000 C   0  0
   37.5610   -1.0490    0.0000 C   0  0
   38.2750   -1.4610    0.0000 O   0  0
   33.2740   -3.5240    0.0000 C   0  0
   32.5590   -3.9360    0.0000 C   0  0
   31.8450   -3.5240    0.0000 C   0  0
   31.1300   -3.9360    0.0000 C   0  0
   30.4160   -3.5240    0.0000 C   0  0
   29.7010   -3.9360    0.0000 C   0  0
   28.9870   -3.5240    0.0000 C   0  0
   28.2720   -3.9360    0.0000 C   0  0
   27.5580   -3.5240    0.0000 C   0  0
   27.5580   -2.6990    0.0000 C   0  0
   28.2720   -2.2860    0.0000 C   0  0
   28.9870   -2.6990    0.0000 C   0  0
   29.7010   -2.2860    0.0000 C   0  0
   30.4160   -2.6990    0.0000 C   0  0
   31.1300   -2.2860    0.0000 C   0  0
   31.8450   -2.6990    0.0000 C   0  0
   32.5590   -2.2860    0.0000 C   0  0
   33.2740   -2.6990    0.0000 C   0  0
   33.9880   -2.2860    0.0000 C   0  0
   34.7030   -2.6990    0.0000 C   0  0
   34.7030   -3.5240    0.0000 O   0  0
   53.2790    1.4260    0.0000 C   0  0
   53.9930    1.0140    0.0000 C   0  0
   53.9930    0.1890    0.0000 C   0  0
   54.7080   -0.2240    0.0000 C   0  0
   54.7080   -1.0490    0.0000 C   0  0
   55.4220   -1.4610    0.0000 C   0  0
   55.4220   -2.2860    0.0000 C   0  0
   54.7080   -2.6990    0.0000 C   0  0
   53.9930   -2.2860    0.0000 C   0  0
   53.2790   -2.6990    0.0000 C   0  0
   52.5640   -2.2860    0.0000 C   0  0
   51.8500   -2.6990    0.0000 C   0  0
   51.1360   -2.2860    0.0000 C   0  0
   50.4210   -2.6990    0.0000 C   0  0
   49.7070   -2.2860    0.0000 C   0  0
   48.9920   -2.6990    0.0000 C   0  0
   48.2780   -2.2860    0.0000 C   0  0
   47.5630   -2.6990    0.0000 C   0  0
   47.5630   -3.5240    0.0000 O   0  0
   43.2760    4.7260    0.0000 C   0  0
   43.9910    5.1390    0.0000 C   0  0
   44.7050    4.7260    0.0000 C   0  0
   45.4200    5.1390    0.0000 C   0  0
   46.1340    4.7260    0.0000 C   0  0
   46.8490    5.1390    0.0000 C   0  0
   47.5630    4.7260    0.0000 C   0  0
   48.2780    5.1390    0.0000 C   0  0
   48.9920    4.7260    0.0000 C   0  0
   48.9920    3.9010    0.0000 C   0  0
   48.2780    3.4890    0.0000 C   0  0
   48.2780    2.6640    0.0000 C   0  0
   47.5630    2.2510    0.0000 C   0  0
   47.5630    1.4260    0.0000 C   0  0
   46.8490    1.0140    0.0000 C   0  0
   46.8490    0.1890    0.0000 C   0  0
   46.1340   -0.2240    0.0000 C   0  0
   46.1340   -1.0490    0.0000 C   0  0
   46.8490   -1.4610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 63  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 82  1  0
 21101  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10255

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16869

> <Molecular_Formula>
C83H152O17P2

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1483.050479

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   42.0130   -6.3280    0.0000 C   0  0
   41.2980   -5.9160    0.0000 C   0  0  1  0  0  0
   40.5840   -6.3280    0.0000 C   0  0
   42.7270   -5.9160    0.0000 O   0  0
   39.8700   -5.9160    0.0000 O   0  0
   41.2980   -5.0900    0.0000 O   0  0
   37.7260   -6.3280    0.0000 C   0  0
   37.0120   -6.7400    0.0000 C   0  0  1  0  0  0
   36.2970   -6.3280    0.0000 C   0  0
   38.4410   -6.7400    0.0000 O   0  0
   35.5830   -6.7400    0.0000 O   0  0
   37.0120   -7.5660    0.0000 O   0  0
   39.1550   -6.3280    0.0000 P   0  0
   38.7430   -5.6140    0.0000 O   0  0
   39.5680   -7.0420    0.0000 O   0  0
   44.8710   -6.3280    0.0000 C   0  0
   45.5850   -6.7400    0.0000 C   0  0  1  0  0  0
   45.5850   -7.5660    0.0000 C   0  0
   44.1560   -6.7400    0.0000 O   0  0
   46.3000   -7.9780    0.0000 O   0  0
   46.3000   -6.3280    0.0000 O   0  0
   43.4420   -6.3280    0.0000 P   0  0
   43.0290   -7.0420    0.0000 O   0  0
   43.8540   -5.6140    0.0000 O   0  0
   37.0120  -12.5160    0.0000 C   0  0
   36.2970  -12.9280    0.0000 C   0  0
   36.2970  -13.7530    0.0000 C   0  0
   35.5830  -14.1660    0.0000 C   0  0
   35.5830  -14.9900    0.0000 C   0  0
   34.8680  -15.4030    0.0000 C   0  0
   34.1540  -14.9900    0.0000 C   0  0
   34.1540  -14.1660    0.0000 C   0  0
   33.4390  -13.7530    0.0000 C   0  0
   33.4390  -12.9280    0.0000 C   0  0
   34.1540  -12.5160    0.0000 C   0  0
   34.1540  -11.6900    0.0000 C   0  0
   34.8680  -11.2780    0.0000 C   0  0
   34.8680  -10.4530    0.0000 C   0  0
   35.5830  -10.0400    0.0000 C   0  0
   35.5830   -9.2160    0.0000 C   0  0
   36.2970   -8.8030    0.0000 C   0  0
   36.2970   -7.9780    0.0000 C   0  0
   35.5830   -7.5660    0.0000 O   0  0
   29.8670  -11.6900    0.0000 C   0  0
   29.1520  -11.2780    0.0000 C   0  0
   29.1520  -10.4530    0.0000 C   0  0
   28.4380  -10.0400    0.0000 C   0  0
   28.4380   -9.2160    0.0000 C   0  0
   27.7240   -8.8030    0.0000 C   0  0
   27.7240   -7.9780    0.0000 C   0  0
   27.0090   -7.5660    0.0000 C   0  0
   27.0090   -6.7400    0.0000 C   0  0
   27.7240   -6.3280    0.0000 C   0  0
   28.4380   -6.7400    0.0000 C   0  0
   29.1520   -6.3280    0.0000 C   0  0
   29.8670   -6.7400    0.0000 C   0  0
   30.5810   -6.3280    0.0000 C   0  0
   31.2960   -6.7400    0.0000 C   0  0
   32.0100   -6.3280    0.0000 C   0  0
   32.7250   -6.7400    0.0000 C   0  0
   33.4390   -6.3280    0.0000 C   0  0
   34.1540   -6.7400    0.0000 C   0  0
   34.8680   -6.3280    0.0000 C   0  0
   34.8680   -5.5030    0.0000 O   0  0
   52.7300   -2.6160    0.0000 C   0  0
   53.4440   -3.0280    0.0000 C   0  0
   53.4440   -3.8530    0.0000 C   0  0
   54.1590   -4.2660    0.0000 C   0  0
   54.1590   -5.0900    0.0000 C   0  0
   54.8730   -5.5030    0.0000 C   0  0
   54.8730   -6.3280    0.0000 C   0  0
   54.1590   -6.7400    0.0000 C   0  0
   53.4440   -6.3280    0.0000 C   0  0
   52.7300   -6.7400    0.0000 C   0  0
   52.0160   -6.3280    0.0000 C   0  0
   51.3010   -6.7400    0.0000 C   0  0
   50.5870   -6.3280    0.0000 C   0  0
   49.8720   -6.7400    0.0000 C   0  0
   49.1580   -6.3280    0.0000 C   0  0
   48.4430   -6.7400    0.0000 C   0  0
   47.7290   -6.3280    0.0000 C   0  0
   47.0140   -6.7400    0.0000 C   0  0
   47.0140   -7.5660    0.0000 O   0  0
   52.7300   -9.2160    0.0000 C   0  0
   52.7300  -10.0400    0.0000 C   0  0
   52.0160  -10.4530    0.0000 C   0  0
   52.0160  -11.2780    0.0000 C   0  0
   51.3010  -11.6900    0.0000 C   0  0
   51.3010  -12.5160    0.0000 C   0  0
   50.5870  -12.9280    0.0000 C   0  0
   50.5870  -13.7530    0.0000 C   0  0
   49.8720  -14.1660    0.0000 C   0  0
   49.1580  -13.7530    0.0000 C   0  0
   49.1580  -12.9280    0.0000 C   0  0
   48.4430  -12.5160    0.0000 C   0  0
   48.4430  -11.6900    0.0000 C   0  0
   47.7290  -11.2780    0.0000 C   0  0
   47.7290  -10.4530    0.0000 C   0  0
   47.0140  -10.0400    0.0000 C   0  0
   47.0140   -9.2160    0.0000 C   0  0
   46.3000   -8.8030    0.0000 C   0  0
   45.5850   -9.2160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 63  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  6
 18 20  1  0
 19 22  1  0
 20101  1  0
 21 82  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10256

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16870

> <Molecular_Formula>
C83H152O17P2

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1483.050479

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   42.0200   -0.0630    0.0000 C   0  0
   41.3060   -0.4760    0.0000 C   0  0  2  0  0  0
   40.5910   -0.0630    0.0000 C   0  0
   42.7350   -0.4760    0.0000 O   0  0
   39.8770   -0.4760    0.0000 O   0  0
   41.3060   -1.3000    0.0000 O   0  0
   37.7330   -0.0630    0.0000 C   0  0
   37.0190    0.3500    0.0000 C   0  0  1  0  0  0
   36.3040   -0.0630    0.0000 C   0  0
   38.4480    0.3500    0.0000 O   0  0
   35.5900    0.3500    0.0000 O   0  0
   37.0190    1.1740    0.0000 O   0  0
   39.1620   -0.0630    0.0000 P   0  0
   38.7500   -0.7780    0.0000 O   0  0
   39.5750    0.6520    0.0000 O   0  0
   44.8780   -0.0630    0.0000 C   0  0
   45.5930    0.3500    0.0000 C   0  0  1  0  0  0
   46.3070   -0.0630    0.0000 C   0  0
   44.1640    0.3500    0.0000 O   0  0
   47.0220    0.3500    0.0000 O   0  0
   45.5930    1.1740    0.0000 O   0  0
   43.4490   -0.0630    0.0000 P   0  0
   43.0370    0.6520    0.0000 O   0  0
   43.8620   -0.7780    0.0000 O   0  0
   37.0190    6.1240    0.0000 C   0  0
   37.7330    6.5370    0.0000 C   0  0
   37.7330    7.3620    0.0000 C   0  0
   38.4480    7.7740    0.0000 C   0  0
   38.4480    8.6000    0.0000 C   0  0
   39.1620    9.0120    0.0000 C   0  0
   39.8770    8.6000    0.0000 C   0  0
   39.8770    7.7740    0.0000 C   0  0
   40.5910    7.3620    0.0000 C   0  0
   40.5910    6.5370    0.0000 C   0  0
   39.8770    6.1240    0.0000 C   0  0
   39.8770    5.3000    0.0000 C   0  0
   39.1620    4.8870    0.0000 C   0  0
   39.1620    4.0620    0.0000 C   0  0
   38.4480    3.6500    0.0000 C   0  0
   38.4480    2.8240    0.0000 C   0  0
   37.7330    2.4120    0.0000 C   0  0
   37.7330    1.5870    0.0000 C   0  0
   38.4480    1.1740    0.0000 O   0  0
   43.4490    7.3620    0.0000 C   0  0
   44.1640    7.7740    0.0000 C   0  0
   44.8780    7.3620    0.0000 C   0  0
   45.5930    7.7740    0.0000 C   0  0
   46.3070    7.3620    0.0000 C   0  0
   47.0220    7.7740    0.0000 C   0  0
   47.7360    7.3620    0.0000 C   0  0
   48.4500    7.7740    0.0000 C   0  0
   49.1650    7.3620    0.0000 C   0  0
   49.1650    6.5370    0.0000 C   0  0
   48.4500    6.1240    0.0000 C   0  0
   48.4500    5.3000    0.0000 C   0  0
   47.7360    4.8870    0.0000 C   0  0
   47.7360    4.0620    0.0000 C   0  0
   47.0220    3.6500    0.0000 C   0  0
   47.0220    2.8240    0.0000 C   0  0
   46.3070    2.4120    0.0000 C   0  0
   46.3070    1.5870    0.0000 C   0  0
   47.0220    1.1740    0.0000 O   0  0
   33.4470   -0.8880    0.0000 C   0  0
   32.7320   -1.3000    0.0000 C   0  0
   32.0180   -0.8880    0.0000 C   0  0
   31.3030   -1.3000    0.0000 C   0  0
   30.5890   -0.8880    0.0000 C   0  0
   29.8740   -1.3000    0.0000 C   0  0
   29.1600   -0.8880    0.0000 C   0  0
   28.4450   -1.3000    0.0000 C   0  0
   27.7310   -0.8880    0.0000 C   0  0
   27.7310   -0.0630    0.0000 C   0  0
   28.4450    0.3500    0.0000 C   0  0
   29.1600   -0.0630    0.0000 C   0  0
   29.8740    0.3500    0.0000 C   0  0
   30.5890   -0.0630    0.0000 C   0  0
   31.3030    0.3500    0.0000 C   0  0
   32.0180   -0.0630    0.0000 C   0  0
   32.7320    0.3500    0.0000 C   0  0
   33.4470   -0.0630    0.0000 C   0  0
   34.1610    0.3500    0.0000 C   0  0
   34.8760   -0.0630    0.0000 C   0  0
   34.8760   -0.8880    0.0000 O   0  0
   51.3080    5.3000    0.0000 C   0  0
   52.0230    4.8870    0.0000 C   0  0
   52.0230    4.0620    0.0000 C   0  0
   52.7370    3.6500    0.0000 C   0  0
   52.7370    2.8240    0.0000 C   0  0
   53.4520    2.4120    0.0000 C   0  0
   53.4520    1.5870    0.0000 C   0  0
   54.1660    1.1740    0.0000 C   0  0
   54.1660    0.3500    0.0000 C   0  0
   53.4520   -0.0630    0.0000 C   0  0
   52.7370    0.3500    0.0000 C   0  0
   52.0230   -0.0630    0.0000 C   0  0
   51.3080    0.3500    0.0000 C   0  0
   50.5940   -0.0630    0.0000 C   0  0
   49.8790    0.3500    0.0000 C   0  0
   49.1650   -0.0630    0.0000 C   0  0
   48.4500    0.3500    0.0000 C   0  0
   47.7360   -0.0630    0.0000 C   0  0
   47.7360   -0.8880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20101  1  0
 21 61  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10257

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16871

> <Molecular_Formula>
C83H152O17P2

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1483.050479

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   39.2140   -3.2560    0.0000 C   0  0
   38.5000   -2.8440    0.0000 C   0  0  1  0  0  0
   37.7850   -3.2560    0.0000 C   0  0
   39.9290   -2.8440    0.0000 O   0  0
   37.0710   -2.8440    0.0000 O   0  0
   38.5000   -2.0190    0.0000 O   0  0
   34.9270   -3.2560    0.0000 C   0  0
   34.2130   -3.6690    0.0000 C   0  0  1  0  0  0
   33.4980   -3.2560    0.0000 C   0  0
   35.6420   -3.6690    0.0000 O   0  0
   32.7840   -3.6690    0.0000 O   0  0
   34.2130   -4.4940    0.0000 O   0  0
   36.3560   -3.2560    0.0000 P   0  0
   35.9440   -2.5420    0.0000 O   0  0
   36.7690   -3.9710    0.0000 O   0  0
   42.0720   -3.2560    0.0000 C   0  0
   42.7860   -3.6690    0.0000 C   0  0  1  0  0  0
   42.7860   -4.4940    0.0000 C   0  0
   41.3580   -3.6690    0.0000 O   0  0
   43.5010   -4.9060    0.0000 O   0  0
   43.5010   -3.2560    0.0000 O   0  0
   40.6430   -3.2560    0.0000 P   0  0
   40.2310   -3.9710    0.0000 O   0  0
   41.0560   -2.5420    0.0000 O   0  0
   47.7880   -7.3810    0.0000 C   0  0
   47.7880   -8.2060    0.0000 C   0  0
   48.5020   -8.6190    0.0000 C   0  0
   48.5020   -9.4440    0.0000 C   0  0
   49.2170   -9.8560    0.0000 C   0  0
   49.2170  -10.6810    0.0000 C   0  0
   48.5020  -11.0940    0.0000 C   0  0
   47.7880  -10.6810    0.0000 C   0  0
   47.0730  -11.0940    0.0000 C   0  0
   46.3590  -10.6810    0.0000 C   0  0
   46.3590   -9.8560    0.0000 C   0  0
   45.6440   -9.4440    0.0000 C   0  0
   45.6440   -8.6190    0.0000 C   0  0
   44.9300   -8.2060    0.0000 C   0  0
   44.9300   -7.3810    0.0000 C   0  0
   44.2150   -6.9690    0.0000 C   0  0
   44.2150   -6.1440    0.0000 C   0  0
   43.5010   -5.7310    0.0000 C   0  0
   42.7860   -6.1440    0.0000 O   0  0
   34.2130   -9.4440    0.0000 C   0  0
   33.4980   -9.8560    0.0000 C   0  0
   33.4980  -10.6810    0.0000 C   0  0
   32.7840  -11.0940    0.0000 C   0  0
   32.7840  -11.9190    0.0000 C   0  0
   32.0690  -12.3310    0.0000 C   0  0
   31.3550  -11.9190    0.0000 C   0  0
   31.3550  -11.0940    0.0000 C   0  0
   30.6400  -10.6810    0.0000 C   0  0
   30.6400   -9.8560    0.0000 C   0  0
   31.3550   -9.4440    0.0000 C   0  0
   31.3550   -8.6190    0.0000 C   0  0
   32.0690   -8.2060    0.0000 C   0  0
   32.0690   -7.3810    0.0000 C   0  0
   32.7840   -6.9690    0.0000 C   0  0
   32.7840   -6.1440    0.0000 C   0  0
   33.4980   -5.7310    0.0000 C   0  0
   33.4980   -4.9060    0.0000 C   0  0
   32.7840   -4.4940    0.0000 O   0  0
   27.0680   -8.6190    0.0000 C   0  0
   26.3540   -8.2060    0.0000 C   0  0
   26.3540   -7.3810    0.0000 C   0  0
   25.6390   -6.9690    0.0000 C   0  0
   25.6390   -6.1440    0.0000 C   0  0
   24.9250   -5.7310    0.0000 C   0  0
   24.9250   -4.9060    0.0000 C   0  0
   24.2100   -4.4940    0.0000 C   0  0
   24.2100   -3.6690    0.0000 C   0  0
   24.9250   -3.2560    0.0000 C   0  0
   25.6390   -3.6690    0.0000 C   0  0
   26.3540   -3.2560    0.0000 C   0  0
   27.0680   -3.6690    0.0000 C   0  0
   27.7830   -3.2560    0.0000 C   0  0
   28.4970   -3.6690    0.0000 C   0  0
   29.2120   -3.2560    0.0000 C   0  0
   29.9260   -3.6690    0.0000 C   0  0
   30.6400   -3.2560    0.0000 C   0  0
   31.3550   -3.6690    0.0000 C   0  0
   32.0690   -3.2560    0.0000 C   0  0
   32.0690   -2.4310    0.0000 O   0  0
   49.9310    0.4560    0.0000 C   0  0
   50.6460    0.0440    0.0000 C   0  0
   50.6460   -0.7810    0.0000 C   0  0
   51.3600   -1.1940    0.0000 C   0  0
   51.3600   -2.0190    0.0000 C   0  0
   52.0750   -2.4310    0.0000 C   0  0
   52.0750   -3.2560    0.0000 C   0  0
   51.3600   -3.6690    0.0000 C   0  0
   50.6460   -3.2560    0.0000 C   0  0
   49.9310   -3.6690    0.0000 C   0  0
   49.2170   -3.2560    0.0000 C   0  0
   48.5020   -3.6690    0.0000 C   0  0
   47.7880   -3.2560    0.0000 C   0  0
   47.0730   -3.6690    0.0000 C   0  0
   46.3590   -3.2560    0.0000 C   0  0
   45.6440   -3.6690    0.0000 C   0  0
   44.9300   -3.2560    0.0000 C   0  0
   44.2150   -3.6690    0.0000 C   0  0
   44.2150   -4.4940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21101  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10258

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16872

> <Molecular_Formula>
C83H150O17P2

> <H_Count>
150

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1481.034829

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   20.4050  -11.8670    0.0000 C   0  0
   19.6910  -11.4550    0.0000 C   0  0  1  0  0  0
   18.9760  -11.8670    0.0000 C   0  0
   21.1200  -11.4550    0.0000 O   0  0
   18.2620  -11.4550    0.0000 O   0  0
   19.6910  -10.6300    0.0000 O   0  0
   16.1180  -11.8670    0.0000 C   0  0
   15.4040  -12.2800    0.0000 C   0  0  1  0  0  0
   14.6900  -11.8670    0.0000 C   0  0
   16.8330  -12.2800    0.0000 O   0  0
   13.9750  -12.2800    0.0000 O   0  0
   15.4040  -13.1050    0.0000 O   0  0
   17.5470  -11.8670    0.0000 P   0  0
   17.9600  -12.5820    0.0000 O   0  0
   17.1350  -11.1530    0.0000 O   0  0
   23.2630  -11.8670    0.0000 C   0  0
   23.9780  -12.2800    0.0000 C   0  0  1  0  0  0
   24.6920  -11.8670    0.0000 C   0  0
   22.5490  -12.2800    0.0000 O   0  0
   25.4060  -12.2800    0.0000 O   0  0
   23.9780  -13.1050    0.0000 O   0  0
   21.8340  -11.8670    0.0000 P   0  0
   22.2470  -11.1530    0.0000 O   0  0
   21.4220  -12.5820    0.0000 O   0  0
   28.2640   -7.3300    0.0000 C   0  0
   28.2640   -8.1550    0.0000 C   0  0
   28.9790   -8.5670    0.0000 C   0  0
   28.9790   -9.3920    0.0000 C   0  0
   29.6930   -9.8050    0.0000 C   0  0
   30.4080   -9.3920    0.0000 C   0  0
   31.1220   -9.8050    0.0000 C   0  0
   31.1220  -10.6300    0.0000 C   0  0
   31.8370  -11.0420    0.0000 C   0  0
   31.8370  -11.8670    0.0000 C   0  0
   31.1220  -12.2800    0.0000 C   0  0
   30.4080  -11.8670    0.0000 C   0  0
   29.6930  -12.2800    0.0000 C   0  0
   28.9790  -11.8670    0.0000 C   0  0
   28.2640  -12.2800    0.0000 C   0  0
   27.5500  -11.8670    0.0000 C   0  0
   26.8360  -12.2800    0.0000 C   0  0
   26.1210  -11.8670    0.0000 C   0  0
   26.1210  -11.0420    0.0000 O   0  0
   15.4040  -18.0550    0.0000 C   0  0
   14.6900  -18.4670    0.0000 C   0  0
   14.6900  -19.2920    0.0000 C   0  0
   13.9750  -19.7050    0.0000 C   0  0
   13.9750  -20.5300    0.0000 C   0  0
   13.2600  -20.9420    0.0000 C   0  0
   12.5460  -20.5300    0.0000 C   0  0
   12.5460  -19.7050    0.0000 C   0  0
   11.8320  -19.2920    0.0000 C   0  0
   11.8320  -18.4670    0.0000 C   0  0
   12.5460  -18.0550    0.0000 C   0  0
   12.5460  -17.2300    0.0000 C   0  0
   13.2600  -16.8170    0.0000 C   0  0
   13.2600  -15.9920    0.0000 C   0  0
   13.9750  -15.5800    0.0000 C   0  0
   13.9750  -14.7550    0.0000 C   0  0
   14.6900  -14.3420    0.0000 C   0  0
   14.6900  -13.5170    0.0000 C   0  0
   13.9750  -13.1050    0.0000 O   0  0
   26.1210  -19.2920    0.0000 C   0  0
   25.4060  -19.7050    0.0000 C   0  0
   24.6920  -19.2920    0.0000 C   0  0
   23.9780  -19.7050    0.0000 C   0  0
   23.2630  -19.2920    0.0000 C   0  0
   22.5490  -19.7050    0.0000 C   0  0
   21.8340  -19.2920    0.0000 C   0  0
   21.1200  -19.7050    0.0000 C   0  0
   20.4050  -19.2920    0.0000 C   0  0
   20.4050  -18.4670    0.0000 C   0  0
   21.1200  -18.0550    0.0000 C   0  0
   21.1200  -17.2300    0.0000 C   0  0
   21.8340  -16.8170    0.0000 C   0  0
   21.8340  -15.9920    0.0000 C   0  0
   22.5490  -15.5800    0.0000 C   0  0
   22.5490  -14.7550    0.0000 C   0  0
   23.2630  -14.3420    0.0000 C   0  0
   23.2630  -13.5170    0.0000 C   0  0
   22.5490  -13.1050    0.0000 O   0  0
    8.2590  -17.2300    0.0000 C   0  0
    7.5450  -16.8170    0.0000 C   0  0
    7.5450  -15.9920    0.0000 C   0  0
    6.8300  -15.5800    0.0000 C   0  0
    6.8300  -14.7550    0.0000 C   0  0
    6.1160  -14.3420    0.0000 C   0  0
    6.1160  -13.5170    0.0000 C   0  0
    5.4010  -13.1050    0.0000 C   0  0
    5.4010  -12.2800    0.0000 C   0  0
    6.1160  -11.8670    0.0000 C   0  0
    6.8300  -12.2800    0.0000 C   0  0
    7.5450  -11.8670    0.0000 C   0  0
    8.2590  -12.2800    0.0000 C   0  0
    8.9740  -11.8670    0.0000 C   0  0
    9.6880  -12.2800    0.0000 C   0  0
   10.4030  -11.8670    0.0000 C   0  0
   11.1170  -12.2800    0.0000 C   0  0
   11.8320  -11.8670    0.0000 C   0  0
   12.5460  -12.2800    0.0000 C   0  0
   13.2600  -11.8670    0.0000 C   0  0
   13.2600  -11.0420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11101  1  0
 12 61  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10259

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16873

> <Molecular_Formula>
C83H150O17P2

> <H_Count>
150

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1481.034829

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   46.4450   -5.6830    0.0000 C   0  0
   45.7300   -5.2710    0.0000 C   0  0  1  0  0  0
   45.0160   -5.6830    0.0000 C   0  0
   47.1590   -5.2710    0.0000 O   0  0
   44.3010   -5.2710    0.0000 O   0  0
   45.7300   -4.4460    0.0000 O   0  0
   42.1580   -5.6830    0.0000 C   0  0
   41.4440   -6.0960    0.0000 C   0  0  1  0  0  0
   40.7290   -5.6830    0.0000 C   0  0
   42.8720   -6.0960    0.0000 O   0  0
   40.0150   -6.0960    0.0000 O   0  0
   41.4440   -6.9210    0.0000 O   0  0
   43.5870   -5.6830    0.0000 P   0  0
   43.1740   -4.9690    0.0000 O   0  0
   44.0000   -6.3980    0.0000 O   0  0
   49.3030   -5.6830    0.0000 C   0  0
   50.0170   -6.0960    0.0000 C   0  0  1  0  0  0
   50.0170   -6.9210    0.0000 C   0  0
   48.5880   -6.0960    0.0000 O   0  0
   50.7320   -7.3330    0.0000 O   0  0
   50.7320   -5.6830    0.0000 O   0  0
   47.8740   -5.6830    0.0000 P   0  0
   47.4610   -6.3980    0.0000 O   0  0
   48.2860   -4.9690    0.0000 O   0  0
   55.0180   -9.8080    0.0000 C   0  0
   55.0180  -10.6330    0.0000 C   0  0
   55.7330  -11.0460    0.0000 C   0  0
   55.7330  -11.8710    0.0000 C   0  0
   56.4470  -12.2830    0.0000 C   0  0
   56.4470  -13.1080    0.0000 C   0  0
   55.7330  -13.5210    0.0000 C   0  0
   55.0180  -13.1080    0.0000 C   0  0
   54.3040  -13.5210    0.0000 C   0  0
   53.5900  -13.1080    0.0000 C   0  0
   53.5900  -12.2830    0.0000 C   0  0
   52.8750  -11.8710    0.0000 C   0  0
   52.8750  -11.0460    0.0000 C   0  0
   52.1610  -10.6330    0.0000 C   0  0
   52.1610   -9.8080    0.0000 C   0  0
   51.4460   -9.3960    0.0000 C   0  0
   51.4460   -8.5710    0.0000 C   0  0
   50.7320   -8.1580    0.0000 C   0  0
   50.0170   -8.5710    0.0000 O   0  0
   34.2990   -8.5710    0.0000 C   0  0
   33.5840   -8.1580    0.0000 C   0  0
   32.8700   -8.5710    0.0000 C   0  0
   32.1550   -8.1580    0.0000 C   0  0
   31.4410   -8.5710    0.0000 C   0  0
   30.7260   -8.1580    0.0000 C   0  0
   30.7260   -7.3330    0.0000 C   0  0
   31.4410   -6.9210    0.0000 C   0  0
   31.4410   -6.0960    0.0000 C   0  0
   32.1550   -5.6830    0.0000 C   0  0
   32.8700   -6.0960    0.0000 C   0  0
   33.5840   -5.6830    0.0000 C   0  0
   34.2990   -6.0960    0.0000 C   0  0
   35.0130   -5.6830    0.0000 C   0  0
   35.7280   -6.0960    0.0000 C   0  0
   36.4420   -5.6830    0.0000 C   0  0
   37.1570   -6.0960    0.0000 C   0  0
   37.8710   -5.6830    0.0000 C   0  0
   38.5860   -6.0960    0.0000 C   0  0
   39.3000   -5.6830    0.0000 C   0  0
   39.3000   -4.8580    0.0000 O   0  0
   41.4440  -11.8710    0.0000 C   0  0
   40.7290  -12.2830    0.0000 C   0  0
   40.7290  -13.1080    0.0000 C   0  0
   40.0150  -13.5210    0.0000 C   0  0
   40.0150  -14.3460    0.0000 C   0  0
   39.3000  -14.7580    0.0000 C   0  0
   38.5860  -14.3460    0.0000 C   0  0
   38.5860  -13.5210    0.0000 C   0  0
   37.8710  -13.1080    0.0000 C   0  0
   37.8710  -12.2830    0.0000 C   0  0
   38.5860  -11.8710    0.0000 C   0  0
   38.5860  -11.0460    0.0000 C   0  0
   39.3000  -10.6330    0.0000 C   0  0
   39.3000   -9.8080    0.0000 C   0  0
   40.0150   -9.3960    0.0000 C   0  0
   40.0150   -8.5710    0.0000 C   0  0
   40.7290   -8.1580    0.0000 C   0  0
   40.7290   -7.3330    0.0000 C   0  0
   40.0150   -6.9210    0.0000 O   0  0
   57.1620   -1.9710    0.0000 C   0  0
   57.8760   -2.3830    0.0000 C   0  0
   57.8760   -3.2080    0.0000 C   0  0
   58.5910   -3.6210    0.0000 C   0  0
   58.5910   -4.4460    0.0000 C   0  0
   59.3050   -4.8580    0.0000 C   0  0
   59.3050   -5.6830    0.0000 C   0  0
   58.5910   -6.0960    0.0000 C   0  0
   57.8760   -5.6830    0.0000 C   0  0
   57.1620   -6.0960    0.0000 C   0  0
   56.4470   -5.6830    0.0000 C   0  0
   55.7330   -6.0960    0.0000 C   0  0
   55.0180   -5.6830    0.0000 C   0  0
   54.3040   -6.0960    0.0000 C   0  0
   53.5900   -5.6830    0.0000 C   0  0
   52.8750   -6.0960    0.0000 C   0  0
   52.1610   -5.6830    0.0000 C   0  0
   51.4460   -6.0960    0.0000 C   0  0
   51.4460   -6.9210    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 63  1  0
 12 82  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21101  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10260

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16874

> <Molecular_Formula>
C83H148O17P2

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1479.019179

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   20.4880  -11.9010    0.0000 C   0  0
   19.7730  -11.4890    0.0000 C   0  0  1  0  0  0
   19.0590  -11.9010    0.0000 C   0  0
   21.2020  -11.4890    0.0000 O   0  0
   18.3440  -11.4890    0.0000 O   0  0
   19.7730  -10.6640    0.0000 O   0  0
   16.2010  -11.9010    0.0000 C   0  0
   15.4860  -12.3140    0.0000 C   0  0  1  0  0  0
   14.7720  -11.9010    0.0000 C   0  0
   16.9150  -12.3140    0.0000 O   0  0
   14.0580  -12.3140    0.0000 O   0  0
   15.4860  -13.1390    0.0000 O   0  0
   17.6300  -11.9010    0.0000 P   0  0
   18.0420  -12.6160    0.0000 O   0  0
   17.2170  -11.1870    0.0000 O   0  0
   23.3460  -11.9010    0.0000 C   0  0
   24.0600  -12.3140    0.0000 C   0  0  1  0  0  0
   24.7750  -11.9010    0.0000 C   0  0
   22.6310  -12.3140    0.0000 O   0  0
   25.4890  -12.3140    0.0000 O   0  0
   24.0600  -13.1390    0.0000 O   0  0
   21.9170  -11.9010    0.0000 P   0  0
   22.3290  -11.1870    0.0000 O   0  0
   21.5040  -12.6160    0.0000 O   0  0
   28.3470   -7.3640    0.0000 C   0  0
   28.3470   -8.1890    0.0000 C   0  0
   29.0610   -8.6010    0.0000 C   0  0
   29.0610   -9.4260    0.0000 C   0  0
   29.7760   -9.8390    0.0000 C   0  0
   30.4900   -9.4260    0.0000 C   0  0
   31.2050   -9.8390    0.0000 C   0  0
   31.2050  -10.6640    0.0000 C   0  0
   31.9190  -11.0760    0.0000 C   0  0
   31.9190  -11.9010    0.0000 C   0  0
   31.2050  -12.3140    0.0000 C   0  0
   30.4900  -11.9010    0.0000 C   0  0
   29.7760  -12.3140    0.0000 C   0  0
   29.0610  -11.9010    0.0000 C   0  0
   28.3470  -12.3140    0.0000 C   0  0
   27.6320  -11.9010    0.0000 C   0  0
   26.9180  -12.3140    0.0000 C   0  0
   26.2040  -11.9010    0.0000 C   0  0
   26.2040  -11.0760    0.0000 O   0  0
    8.3420  -14.7890    0.0000 C   0  0
    7.6270  -14.3760    0.0000 C   0  0
    6.9130  -14.7890    0.0000 C   0  0
    6.1980  -14.3760    0.0000 C   0  0
    5.4840  -14.7890    0.0000 C   0  0
    4.7690  -14.3760    0.0000 C   0  0
    4.7690  -13.5510    0.0000 C   0  0
    5.4840  -13.1390    0.0000 C   0  0
    5.4840  -12.3140    0.0000 C   0  0
    6.1980  -11.9010    0.0000 C   0  0
    6.9130  -12.3140    0.0000 C   0  0
    7.6270  -11.9010    0.0000 C   0  0
    8.3420  -12.3140    0.0000 C   0  0
    9.0560  -11.9010    0.0000 C   0  0
    9.7710  -12.3140    0.0000 C   0  0
   10.4850  -11.9010    0.0000 C   0  0
   11.2000  -12.3140    0.0000 C   0  0
   11.9140  -11.9010    0.0000 C   0  0
   12.6280  -12.3140    0.0000 C   0  0
   13.3430  -11.9010    0.0000 C   0  0
   13.3430  -11.0760    0.0000 O   0  0
   15.4860  -18.0890    0.0000 C   0  0
   14.7720  -18.5010    0.0000 C   0  0
   14.7720  -19.3260    0.0000 C   0  0
   14.0580  -19.7390    0.0000 C   0  0
   14.0580  -20.5640    0.0000 C   0  0
   13.3430  -20.9760    0.0000 C   0  0
   12.6280  -20.5640    0.0000 C   0  0
   12.6280  -19.7390    0.0000 C   0  0
   11.9140  -19.3260    0.0000 C   0  0
   11.9140  -18.5010    0.0000 C   0  0
   12.6280  -18.0890    0.0000 C   0  0
   12.6280  -17.2640    0.0000 C   0  0
   13.3430  -16.8510    0.0000 C   0  0
   13.3430  -16.0260    0.0000 C   0  0
   14.0580  -15.6140    0.0000 C   0  0
   14.0580  -14.7890    0.0000 C   0  0
   14.7720  -14.3760    0.0000 C   0  0
   14.7720  -13.5510    0.0000 C   0  0
   14.0580  -13.1390    0.0000 O   0  0
   26.2040  -19.3260    0.0000 C   0  0
   25.4890  -19.7390    0.0000 C   0  0
   24.7750  -19.3260    0.0000 C   0  0
   24.0600  -19.7390    0.0000 C   0  0
   23.3460  -19.3260    0.0000 C   0  0
   22.6310  -19.7390    0.0000 C   0  0
   21.9170  -19.3260    0.0000 C   0  0
   21.2020  -19.7390    0.0000 C   0  0
   20.4880  -19.3260    0.0000 C   0  0
   20.4880  -18.5010    0.0000 C   0  0
   21.2020  -18.0890    0.0000 C   0  0
   21.2020  -17.2640    0.0000 C   0  0
   21.9170  -16.8510    0.0000 C   0  0
   21.9170  -16.0260    0.0000 C   0  0
   22.6310  -15.6140    0.0000 C   0  0
   22.6310  -14.7890    0.0000 C   0  0
   23.3460  -14.3760    0.0000 C   0  0
   23.3460  -13.5510    0.0000 C   0  0
   22.6310  -13.1390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 63  1  0
 12 82  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21101  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10261

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16875

> <Molecular_Formula>
C83H148O17P2

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1479.019179

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   20.5580  -11.8470    0.0000 C   0  0
   19.8440  -11.4340    0.0000 C   0  0  1  0  0  0
   19.1300  -11.8470    0.0000 C   0  0
   21.2730  -11.4340    0.0000 O   0  0
   18.4150  -11.4340    0.0000 O   0  0
   19.8440  -10.6090    0.0000 O   0  0
   16.2720  -11.8470    0.0000 C   0  0
   15.5570  -12.2590    0.0000 C   0  0  1  0  0  0
   14.8430  -11.8470    0.0000 C   0  0
   16.9860  -12.2590    0.0000 O   0  0
   14.1280  -12.2590    0.0000 O   0  0
   15.5570  -13.0840    0.0000 O   0  0
   17.7010  -11.8470    0.0000 P   0  0
   18.1130  -12.5610    0.0000 O   0  0
   17.2880  -11.1320    0.0000 O   0  0
   23.4160  -11.8470    0.0000 C   0  0
   24.1310  -12.2590    0.0000 C   0  0  1  0  0  0
   24.8450  -11.8470    0.0000 C   0  0
   22.7020  -12.2590    0.0000 O   0  0
   25.5600  -12.2590    0.0000 O   0  0
   24.1310  -13.0840    0.0000 O   0  0
   21.9870  -11.8470    0.0000 P   0  0
   22.4000  -11.1320    0.0000 O   0  0
   21.5750  -12.5610    0.0000 O   0  0
   24.1310  -18.0340    0.0000 C   0  0
   23.4160  -18.4470    0.0000 C   0  0
   23.4160  -19.2720    0.0000 C   0  0
   22.7020  -19.6840    0.0000 C   0  0
   22.7020  -20.5090    0.0000 C   0  0
   21.9870  -20.9220    0.0000 C   0  0
   21.2730  -20.5090    0.0000 C   0  0
   21.2730  -19.6840    0.0000 C   0  0
   20.5580  -19.2720    0.0000 C   0  0
   20.5580  -18.4470    0.0000 C   0  0
   21.2730  -18.0340    0.0000 C   0  0
   21.2730  -17.2090    0.0000 C   0  0
   21.9870  -16.7970    0.0000 C   0  0
   21.9870  -15.9720    0.0000 C   0  0
   22.7020  -15.5590    0.0000 C   0  0
   22.7020  -14.7340    0.0000 C   0  0
   23.4160  -14.3220    0.0000 C   0  0
   23.4160  -13.4970    0.0000 C   0  0
   22.7020  -13.0840    0.0000 O   0  0
   28.4180   -7.3090    0.0000 C   0  0
   28.4180   -8.1340    0.0000 C   0  0
   29.1320   -8.5470    0.0000 C   0  0
   29.1320   -9.3720    0.0000 C   0  0
   29.8470   -9.7840    0.0000 C   0  0
   30.5610   -9.3720    0.0000 C   0  0
   31.2760   -9.7840    0.0000 C   0  0
   31.2760  -10.6090    0.0000 C   0  0
   31.9900  -11.0220    0.0000 C   0  0
   31.9900  -11.8470    0.0000 C   0  0
   31.2760  -12.2590    0.0000 C   0  0
   30.5610  -11.8470    0.0000 C   0  0
   29.8470  -12.2590    0.0000 C   0  0
   29.1320  -11.8470    0.0000 C   0  0
   28.4180  -12.2590    0.0000 C   0  0
   27.7030  -11.8470    0.0000 C   0  0
   26.9890  -12.2590    0.0000 C   0  0
   26.2740  -11.8470    0.0000 C   0  0
   26.2740  -11.0220    0.0000 O   0  0
    8.4120  -14.7340    0.0000 C   0  0
    7.6980  -14.3220    0.0000 C   0  0
    6.9840  -14.7340    0.0000 C   0  0
    6.2690  -14.3220    0.0000 C   0  0
    5.5550  -14.7340    0.0000 C   0  0
    4.8400  -14.3220    0.0000 C   0  0
    4.8400  -13.4970    0.0000 C   0  0
    5.5550  -13.0840    0.0000 C   0  0
    5.5550  -12.2590    0.0000 C   0  0
    6.2690  -11.8470    0.0000 C   0  0
    6.9840  -12.2590    0.0000 C   0  0
    7.6980  -11.8470    0.0000 C   0  0
    8.4120  -12.2590    0.0000 C   0  0
    9.1270  -11.8470    0.0000 C   0  0
    9.8410  -12.2590    0.0000 C   0  0
   10.5560  -11.8470    0.0000 C   0  0
   11.2700  -12.2590    0.0000 C   0  0
   11.9850  -11.8470    0.0000 C   0  0
   12.6990  -12.2590    0.0000 C   0  0
   13.4140  -11.8470    0.0000 C   0  0
   13.4140  -11.0220    0.0000 O   0  0
   15.5570  -18.0340    0.0000 C   0  0
   14.8430  -18.4470    0.0000 C   0  0
   14.8430  -19.2720    0.0000 C   0  0
   14.1280  -19.6840    0.0000 C   0  0
   14.1280  -20.5090    0.0000 C   0  0
   13.4140  -20.9220    0.0000 C   0  0
   12.6990  -20.5090    0.0000 C   0  0
   12.6990  -19.6840    0.0000 C   0  0
   11.9850  -19.2720    0.0000 C   0  0
   11.9850  -18.4470    0.0000 C   0  0
   12.6990  -18.0340    0.0000 C   0  0
   12.6990  -17.2090    0.0000 C   0  0
   13.4140  -16.7970    0.0000 C   0  0
   13.4140  -15.9720    0.0000 C   0  0
   14.1280  -15.5590    0.0000 C   0  0
   14.1280  -14.7340    0.0000 C   0  0
   14.8430  -14.3220    0.0000 C   0  0
   14.8430  -13.4970    0.0000 C   0  0
   14.1280  -13.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12101  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10262

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16876

> <Molecular_Formula>
C83H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1477.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   39.1880   -2.7240    0.0000 C   0  0
   38.4740   -3.1360    0.0000 C   0  0  2  0  0  0
   37.7590   -2.7240    0.0000 C   0  0
   39.9030   -3.1360    0.0000 O   0  0
   37.0450   -3.1360    0.0000 O   0  0
   38.4740   -3.9610    0.0000 O   0  0
   34.9010   -2.7240    0.0000 C   0  0
   34.1870   -2.3110    0.0000 C   0  0  1  0  0  0
   34.1870   -1.4860    0.0000 C   0  0
   35.6160   -2.3110    0.0000 O   0  0
   33.4720   -1.0740    0.0000 O   0  0
   33.4720   -2.7240    0.0000 O   0  0
   36.3300   -2.7240    0.0000 P   0  0
   35.9180   -3.4380    0.0000 O   0  0
   36.7430   -2.0100    0.0000 O   0  0
   42.0460   -2.7240    0.0000 C   0  0
   42.7600   -2.3110    0.0000 C   0  0  1  0  0  0
   43.4750   -2.7240    0.0000 C   0  0
   41.3320   -2.3110    0.0000 O   0  0
   44.1890   -2.3110    0.0000 O   0  0
   42.7600   -1.4860    0.0000 O   0  0
   40.6170   -2.7240    0.0000 P   0  0
   40.2050   -2.0100    0.0000 O   0  0
   41.0300   -3.4380    0.0000 O   0  0
   29.1860   -5.1990    0.0000 C   0  0
   28.4710   -4.7860    0.0000 C   0  0
   27.7570   -5.1990    0.0000 C   0  0
   27.0420   -4.7860    0.0000 C   0  0
   26.3280   -5.1990    0.0000 C   0  0
   25.6130   -4.7860    0.0000 C   0  0
   25.6130   -3.9610    0.0000 C   0  0
   26.3280   -3.5490    0.0000 C   0  0
   26.3280   -2.7240    0.0000 C   0  0
   27.0420   -2.3110    0.0000 C   0  0
   27.7570   -2.7240    0.0000 C   0  0
   28.4710   -2.3110    0.0000 C   0  0
   29.1860   -2.7240    0.0000 C   0  0
   29.9000   -2.3110    0.0000 C   0  0
   30.6140   -2.7240    0.0000 C   0  0
   31.3290   -2.3110    0.0000 C   0  0
   32.0430   -2.7240    0.0000 C   0  0
   32.7580   -2.3110    0.0000 C   0  0
   32.7580   -1.4860    0.0000 O   0  0
   44.1890    3.4640    0.0000 C   0  0
   43.4750    3.8760    0.0000 C   0  0
   43.4750    4.7010    0.0000 C   0  0
   44.1890    5.1140    0.0000 C   0  0
   44.1890    5.9390    0.0000 C   0  0
   44.9040    6.3510    0.0000 C   0  0
   45.6180    5.9390    0.0000 C   0  0
   45.6180    5.1140    0.0000 C   0  0
   46.3330    4.7010    0.0000 C   0  0
   46.3330    3.8760    0.0000 C   0  0
   45.6180    3.4640    0.0000 C   0  0
   45.6180    2.6390    0.0000 C   0  0
   44.9040    2.2260    0.0000 C   0  0
   44.9040    1.4010    0.0000 C   0  0
   44.1890    0.9890    0.0000 C   0  0
   44.1890    0.1640    0.0000 C   0  0
   43.4750   -0.2490    0.0000 C   0  0
   43.4750   -1.0740    0.0000 C   0  0
   44.1890   -1.4860    0.0000 O   0  0
   48.4760    0.1640    0.0000 C   0  0
   49.1910   -0.2490    0.0000 C   0  0
   49.9050    0.1640    0.0000 C   0  0
   50.6200   -0.2490    0.0000 C   0  0
   51.3340    0.1640    0.0000 C   0  0
   52.0490   -0.2490    0.0000 C   0  0
   52.0490   -1.0740    0.0000 C   0  0
   51.3340   -1.4860    0.0000 C   0  0
   51.3340   -2.3110    0.0000 C   0  0
   50.6200   -2.7240    0.0000 C   0  0
   49.9050   -2.3110    0.0000 C   0  0
   49.1910   -2.7240    0.0000 C   0  0
   48.4760   -2.3110    0.0000 C   0  0
   47.7620   -2.7240    0.0000 C   0  0
   47.0470   -2.3110    0.0000 C   0  0
   46.3330   -2.7240    0.0000 C   0  0
   45.6180   -2.3110    0.0000 C   0  0
   44.9040   -2.7240    0.0000 C   0  0
   44.9040   -3.5490    0.0000 O   0  0
   24.8990    6.3510    0.0000 C   0  0
   25.6130    5.9390    0.0000 C   0  0
   25.6130    5.1140    0.0000 C   0  0
   26.3280    4.7010    0.0000 C   0  0
   26.3280    3.8760    0.0000 C   0  0
   27.0420    3.4640    0.0000 C   0  0
   27.0420    2.6390    0.0000 C   0  0
   27.7570    2.2260    0.0000 C   0  0
   27.7570    1.4010    0.0000 C   0  0
   28.4710    0.9890    0.0000 C   0  0
   29.1860    1.4010    0.0000 C   0  0
   29.1860    2.2260    0.0000 C   0  0
   29.9000    2.6390    0.0000 C   0  0
   30.6140    2.2260    0.0000 C   0  0
   31.3290    2.6390    0.0000 C   0  0
   32.0430    2.2260    0.0000 C   0  0
   32.0430    1.4010    0.0000 C   0  0
   32.7580    0.9890    0.0000 C   0  0
   32.7580    0.1640    0.0000 C   0  0
   33.4720   -0.2490    0.0000 C   0  0
   34.1870    0.1640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11101  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 61  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
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 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10263

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16877

> <Molecular_Formula>
C83H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1474.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   21.8160   -9.8310    0.0000 C   0  0
   21.1010   -9.4180    0.0000 C   0  0  1  0  0  0
   20.3870   -9.8310    0.0000 C   0  0
   22.5300   -9.4180    0.0000 O   0  0
   19.6720   -9.4180    0.0000 O   0  0
   21.1010   -8.5930    0.0000 O   0  0
   17.5290   -9.8310    0.0000 C   0  0
   16.8140  -10.2430    0.0000 C   0  0  1  0  0  0
   16.1000   -9.8310    0.0000 C   0  0
   18.2430  -10.2430    0.0000 O   0  0
   15.3850  -10.2430    0.0000 O   0  0
   16.8140  -11.0680    0.0000 O   0  0
   18.9580   -9.8310    0.0000 P   0  0
   19.3700  -10.5450    0.0000 O   0  0
   18.5450   -9.1160    0.0000 O   0  0
   24.6730   -9.8310    0.0000 C   0  0
   25.3880  -10.2430    0.0000 C   0  0  1  0  0  0
   26.1020   -9.8310    0.0000 C   0  0
   23.9590  -10.2430    0.0000 O   0  0
   26.8170  -10.2430    0.0000 O   0  0
   25.3880  -11.0680    0.0000 O   0  0
   23.2440   -9.8310    0.0000 P   0  0
   23.6570   -9.1160    0.0000 O   0  0
   22.8320  -10.5450    0.0000 O   0  0
   23.9590  -16.0180    0.0000 C   0  0
   24.6730  -16.4310    0.0000 C   0  0
   24.6730  -17.2560    0.0000 C   0  0
   23.9590  -17.6680    0.0000 C   0  0
   23.9590  -18.4930    0.0000 C   0  0
   23.2440  -18.9060    0.0000 C   0  0
   22.5300  -18.4930    0.0000 C   0  0
   22.5300  -17.6680    0.0000 C   0  0
   21.8160  -17.2560    0.0000 C   0  0
   21.8160  -16.4310    0.0000 C   0  0
   22.5300  -16.0180    0.0000 C   0  0
   22.5300  -15.1930    0.0000 C   0  0
   23.2440  -14.7810    0.0000 C   0  0
   23.2440  -13.9560    0.0000 C   0  0
   23.9590  -13.5430    0.0000 C   0  0
   23.9590  -12.7180    0.0000 C   0  0
   24.6730  -12.3060    0.0000 C   0  0
   24.6730  -11.4810    0.0000 C   0  0
   23.9590  -11.0680    0.0000 O   0  0
   32.5330  -15.1930    0.0000 C   0  0
   33.2470  -14.7810    0.0000 C   0  0
   33.2470  -13.9560    0.0000 C   0  0
   33.9620  -13.5430    0.0000 C   0  0
   33.9620  -12.7180    0.0000 C   0  0
   34.6760  -12.3060    0.0000 C   0  0
   34.6760  -11.4810    0.0000 C   0  0
   33.9620  -11.0680    0.0000 C   0  0
   33.9620  -10.2430    0.0000 C   0  0
   33.2470   -9.8310    0.0000 C   0  0
   32.5330  -10.2430    0.0000 C   0  0
   31.8180   -9.8310    0.0000 C   0  0
   31.1040  -10.2430    0.0000 C   0  0
   30.3890   -9.8310    0.0000 C   0  0
   29.6750  -10.2430    0.0000 C   0  0
   28.9600   -9.8310    0.0000 C   0  0
   28.2460  -10.2430    0.0000 C   0  0
   27.5310   -9.8310    0.0000 C   0  0
   27.5310   -9.0060    0.0000 O   0  0
   15.3850  -17.6680    0.0000 C   0  0
   14.6710  -17.2560    0.0000 C   0  0
   14.6710  -16.4310    0.0000 C   0  0
   13.9560  -16.0180    0.0000 C   0  0
   13.9560  -15.1930    0.0000 C   0  0
   13.2420  -14.7810    0.0000 C   0  0
   13.2420  -13.9560    0.0000 C   0  0
   12.5270  -13.5430    0.0000 C   0  0
   11.8130  -13.9560    0.0000 C   0  0
   11.0980  -13.5430    0.0000 C   0  0
   11.0980  -12.7180    0.0000 C   0  0
   10.3840  -12.3060    0.0000 C   0  0
   10.3840  -11.4810    0.0000 C   0  0
   11.0980  -11.0680    0.0000 C   0  0
   11.0980  -10.2430    0.0000 C   0  0
   11.8130   -9.8310    0.0000 C   0  0
   12.5270  -10.2430    0.0000 C   0  0
   13.2420   -9.8310    0.0000 C   0  0
   13.9560  -10.2430    0.0000 C   0  0
   14.6710   -9.8310    0.0000 C   0  0
   14.6710   -9.0060    0.0000 O   0  0
   14.6710  -22.2060    0.0000 C   0  0
   14.6710  -21.3810    0.0000 C   0  0
   15.3850  -20.9680    0.0000 C   0  0
   15.3850  -20.1430    0.0000 C   0  0
   16.1000  -19.7310    0.0000 C   0  0
   16.1000  -18.9060    0.0000 C   0  0
   16.8140  -18.4930    0.0000 C   0  0
   16.8140  -17.6680    0.0000 C   0  0
   17.5290  -17.2560    0.0000 C   0  0
   17.5290  -16.4310    0.0000 C   0  0
   16.8140  -16.0180    0.0000 C   0  0
   16.1000  -16.4310    0.0000 C   0  0
   15.3850  -16.0180    0.0000 C   0  0
   15.3850  -15.1930    0.0000 C   0  0
   14.6710  -14.7810    0.0000 C   0  0
   14.6710  -13.9560    0.0000 C   0  0
   15.3850  -13.5430    0.0000 C   0  0
   15.3850  -12.7180    0.0000 C   0  0
   16.1000  -12.3060    0.0000 C   0  0
   16.1000  -11.4810    0.0000 C   0  0
   15.3850  -11.0680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10264

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16878

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   24.1970   -1.2120    0.0000 C   0  0
   23.4820   -0.8000    0.0000 C   0  0  1  0  0  0
   22.7680   -1.2120    0.0000 C   0  0
   24.9110   -0.8000    0.0000 O   0  0
   22.0530   -0.8000    0.0000 O   0  0
   23.4820    0.0250    0.0000 O   0  0
   19.9100   -1.2120    0.0000 C   0  0
   19.1950   -1.6250    0.0000 C   0  0  1  0  0  0
   19.1950   -2.4500    0.0000 C   0  0
   20.6240   -1.6250    0.0000 O   0  0
   19.9100   -2.8620    0.0000 O   0  0
   18.4810   -1.2120    0.0000 O   0  0
   21.3390   -1.2120    0.0000 P   0  0
   21.7510   -1.9270    0.0000 O   0  0
   20.9260   -0.4980    0.0000 O   0  0
   27.0550   -1.2120    0.0000 C   0  0
   27.7690   -1.6250    0.0000 C   0  0  1  0  0  0
   28.4840   -1.2120    0.0000 C   0  0
   26.3400   -1.6250    0.0000 O   0  0
   29.1980   -1.6250    0.0000 O   0  0
   27.7690   -2.4500    0.0000 O   0  0
   25.6260   -1.2120    0.0000 P   0  0
   26.0380   -0.4980    0.0000 O   0  0
   25.2130   -1.9270    0.0000 O   0  0
   27.7690   -7.4000    0.0000 C   0  0
   27.0550   -7.8120    0.0000 C   0  0
   27.0550   -8.6370    0.0000 C   0  0
   26.3400   -9.0500    0.0000 C   0  0
   26.3400   -9.8750    0.0000 C   0  0
   25.6260  -10.2870    0.0000 C   0  0
   24.9110   -9.8750    0.0000 C   0  0
   24.9110   -9.0500    0.0000 C   0  0
   24.1970   -8.6370    0.0000 C   0  0
   24.1970   -7.8120    0.0000 C   0  0
   24.9110   -7.4000    0.0000 C   0  0
   24.9110   -6.5750    0.0000 C   0  0
   25.6260   -6.1620    0.0000 C   0  0
   25.6260   -5.3370    0.0000 C   0  0
   26.3400   -4.9250    0.0000 C   0  0
   26.3400   -4.1000    0.0000 C   0  0
   27.0550   -3.6870    0.0000 C   0  0
   27.0550   -2.8620    0.0000 C   0  0
   26.3400   -2.4500    0.0000 O   0  0
   34.9140   -6.5750    0.0000 C   0  0
   35.6280   -6.1620    0.0000 C   0  0
   35.6280   -5.3370    0.0000 C   0  0
   36.3430   -4.9250    0.0000 C   0  0
   36.3430   -4.1000    0.0000 C   0  0
   37.0570   -3.6870    0.0000 C   0  0
   37.0570   -2.8620    0.0000 C   0  0
   36.3430   -2.4500    0.0000 C   0  0
   36.3430   -1.6250    0.0000 C   0  0
   35.6280   -1.2120    0.0000 C   0  0
   34.9140   -1.6250    0.0000 C   0  0
   34.1990   -1.2120    0.0000 C   0  0
   33.4850   -1.6250    0.0000 C   0  0
   32.7700   -1.2120    0.0000 C   0  0
   32.0560   -1.6250    0.0000 C   0  0
   31.3410   -1.2120    0.0000 C   0  0
   30.6270   -1.6250    0.0000 C   0  0
   29.9120   -1.2120    0.0000 C   0  0
   29.9120   -0.3870    0.0000 O   0  0
   23.4820   -4.1000    0.0000 C   0  0
   23.4820   -4.9250    0.0000 C   0  0
   22.7680   -5.3370    0.0000 C   0  0
   22.7680   -6.1620    0.0000 C   0  0
   22.0530   -6.5750    0.0000 C   0  0
   22.0530   -7.4000    0.0000 C   0  0
   21.3390   -7.8120    0.0000 C   0  0
   21.3390   -8.6370    0.0000 C   0  0
   20.6240   -9.0500    0.0000 C   0  0
   19.9100   -8.6370    0.0000 C   0  0
   19.9100   -7.8120    0.0000 C   0  0
   19.1950   -7.4000    0.0000 C   0  0
   19.1950   -6.5750    0.0000 C   0  0
   19.9100   -6.1620    0.0000 C   0  0
   20.6240   -6.5750    0.0000 C   0  0
   21.3390   -6.1620    0.0000 C   0  0
   21.3390   -5.3370    0.0000 C   0  0
   20.6240   -4.9250    0.0000 C   0  0
   20.6240   -4.1000    0.0000 C   0  0
   19.9100   -3.6870    0.0000 C   0  0
   19.1950   -4.1000    0.0000 O   0  0
   14.9090   -2.4500    0.0000 C   0  0
   14.1940   -2.8620    0.0000 C   0  0
   14.1940   -3.6870    0.0000 C   0  0
   13.4800   -4.1000    0.0000 C   0  0
   13.4800   -4.9250    0.0000 C   0  0
   12.7650   -5.3370    0.0000 C   0  0
   12.0510   -4.9250    0.0000 C   0  0
   12.0510   -4.1000    0.0000 C   0  0
   11.3360   -3.6870    0.0000 C   0  0
   11.3360   -2.8620    0.0000 C   0  0
   12.0510   -2.4500    0.0000 C   0  0
   12.0510   -1.6250    0.0000 C   0  0
   12.7650   -1.2120    0.0000 C   0  0
   13.4800   -1.6250    0.0000 C   0  0
   14.1940   -1.2120    0.0000 C   0  0
   14.9090   -1.6250    0.0000 C   0  0
   15.6230   -1.2120    0.0000 C   0  0
   16.3370   -1.6250    0.0000 C   0  0
   17.0520   -1.2120    0.0000 C   0  0
   17.7660   -1.6250    0.0000 C   0  0
   17.7660   -2.4500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  1
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10265

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16879

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   18.6670   -4.5010    0.0000 C   0  0
   17.9520   -4.9130    0.0000 C   0  0  2  0  0  0
   17.2380   -4.5010    0.0000 C   0  0
   19.3820   -4.9130    0.0000 O   0  0
   16.5240   -4.9130    0.0000 O   0  0
   17.9520   -5.7380    0.0000 O   0  0
   14.3800   -4.5010    0.0000 C   0  0
   13.6660   -4.0880    0.0000 C   0  0  1  0  0  0
   12.9510   -4.5010    0.0000 C   0  0
   15.0950   -4.0880    0.0000 O   0  0
   12.2370   -4.0880    0.0000 O   0  0
   13.6660   -3.2630    0.0000 O   0  0
   15.8090   -4.5010    0.0000 P   0  0
   16.2220   -3.7860    0.0000 O   0  0
   15.3970   -5.2150    0.0000 O   0  0
   21.5250   -4.5010    0.0000 C   0  0
   22.2390   -4.0880    0.0000 C   0  0  1  0  0  0
   22.9540   -4.5010    0.0000 C   0  0
   20.8100   -4.0880    0.0000 O   0  0
   23.6680   -4.0880    0.0000 O   0  0
   22.2390   -3.2630    0.0000 O   0  0
   20.0960   -4.5010    0.0000 P   0  0
   20.5080   -5.2150    0.0000 O   0  0
   19.6830   -3.7860    0.0000 O   0  0
   13.6660    1.6870    0.0000 C   0  0
   14.3800    2.0990    0.0000 C   0  0
   14.3800    2.9240    0.0000 C   0  0
   15.0950    3.3370    0.0000 C   0  0
   15.0950    4.1620    0.0000 C   0  0
   15.8090    4.5740    0.0000 C   0  0
   16.5240    4.1620    0.0000 C   0  0
   16.5240    3.3370    0.0000 C   0  0
   17.2380    2.9240    0.0000 C   0  0
   17.2380    2.0990    0.0000 C   0  0
   16.5240    1.6870    0.0000 C   0  0
   16.5240    0.8620    0.0000 C   0  0
   15.8090    0.4490    0.0000 C   0  0
   15.8090   -0.3760    0.0000 C   0  0
   15.0950   -0.7880    0.0000 C   0  0
   15.0950   -1.6130    0.0000 C   0  0
   14.3800   -2.0260    0.0000 C   0  0
   14.3800   -2.8510    0.0000 C   0  0
   15.0950   -3.2630    0.0000 O   0  0
   22.2390    1.6870    0.0000 C   0  0
   22.9540    2.0990    0.0000 C   0  0
   22.9540    2.9240    0.0000 C   0  0
   23.6680    3.3370    0.0000 C   0  0
   23.6680    4.1620    0.0000 C   0  0
   24.3830    4.5740    0.0000 C   0  0
   25.0970    4.1620    0.0000 C   0  0
   25.0970    3.3370    0.0000 C   0  0
   25.8120    2.9240    0.0000 C   0  0
   25.8120    2.0990    0.0000 C   0  0
   25.0970    1.6870    0.0000 C   0  0
   25.0970    0.8620    0.0000 C   0  0
   24.3830    0.4490    0.0000 C   0  0
   24.3830   -0.3760    0.0000 C   0  0
   23.6680   -0.7880    0.0000 C   0  0
   23.6680   -1.6130    0.0000 C   0  0
   22.9540   -2.0260    0.0000 C   0  0
   22.9540   -2.8510    0.0000 C   0  0
   23.6680   -3.2630    0.0000 O   0  0
   27.9550   -1.6130    0.0000 C   0  0
   28.6700   -2.0260    0.0000 C   0  0
   29.3840   -1.6130    0.0000 C   0  0
   30.0980   -2.0260    0.0000 C   0  0
   30.8130   -1.6130    0.0000 C   0  0
   31.5280   -2.0260    0.0000 C   0  0
   31.5280   -2.8510    0.0000 C   0  0
   30.8130   -3.2630    0.0000 C   0  0
   30.8130   -4.0880    0.0000 C   0  0
   30.0980   -4.5010    0.0000 C   0  0
   29.3840   -4.0880    0.0000 C   0  0
   28.6700   -4.5010    0.0000 C   0  0
   27.9550   -4.0880    0.0000 C   0  0
   27.2410   -4.5010    0.0000 C   0  0
   26.5260   -4.0880    0.0000 C   0  0
   25.8120   -4.5010    0.0000 C   0  0
   25.0970   -4.0880    0.0000 C   0  0
   24.3830   -4.5010    0.0000 C   0  0
   24.3830   -5.3260    0.0000 O   0  0
    8.6640   -5.3260    0.0000 C   0  0
    7.9500   -5.7380    0.0000 C   0  0
    7.9500   -6.5630    0.0000 C   0  0
    7.2350   -6.9760    0.0000 C   0  0
    7.2350   -7.8010    0.0000 C   0  0
    6.5210   -8.2130    0.0000 C   0  0
    5.8060   -7.8010    0.0000 C   0  0
    5.8060   -6.9760    0.0000 C   0  0
    5.0920   -6.5630    0.0000 C   0  0
    5.0920   -5.7380    0.0000 C   0  0
    5.8060   -5.3260    0.0000 C   0  0
    5.8060   -4.5010    0.0000 C   0  0
    6.5210   -4.0880    0.0000 C   0  0
    7.2350   -4.5010    0.0000 C   0  0
    7.9500   -4.0880    0.0000 C   0  0
    8.6640   -4.5010    0.0000 C   0  0
    9.3790   -4.0880    0.0000 C   0  0
   10.0930   -4.5010    0.0000 C   0  0
   10.8080   -4.0880    0.0000 C   0  0
   11.5220   -4.5010    0.0000 C   0  0
   11.5220   -5.3260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11101  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 61  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10266

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16880

> <Molecular_Formula>
C83H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1474.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   21.0140   -5.1850    0.0000 C   0  0
   20.2990   -5.5980    0.0000 C   0  0  2  0  0  0
   19.5840   -5.1850    0.0000 C   0  0
   21.7280   -5.5980    0.0000 O   0  0
   18.8700   -5.5980    0.0000 O   0  0
   20.2990   -6.4230    0.0000 O   0  0
   16.7270   -5.1850    0.0000 C   0  0
   16.0120   -4.7730    0.0000 C   0  0  1  0  0  0
   15.2980   -5.1850    0.0000 C   0  0
   17.4410   -4.7730    0.0000 O   0  0
   14.5830   -4.7730    0.0000 O   0  0
   16.0120   -3.9480    0.0000 O   0  0
   18.1560   -5.1850    0.0000 P   0  0
   18.5680   -4.4710    0.0000 O   0  0
   17.7430   -5.9000    0.0000 O   0  0
   23.8710   -5.1850    0.0000 C   0  0
   24.5860   -4.7730    0.0000 C   0  0  1  0  0  0
   25.3000   -5.1850    0.0000 C   0  0
   23.1570   -4.7730    0.0000 O   0  0
   26.0150   -4.7730    0.0000 O   0  0
   24.5860   -3.9480    0.0000 O   0  0
   22.4420   -5.1850    0.0000 P   0  0
   22.8550   -5.9000    0.0000 O   0  0
   22.0300   -4.4710    0.0000 O   0  0
   24.5860    1.0020    0.0000 C   0  0
   25.3000    1.4150    0.0000 C   0  0
   25.3000    2.2400    0.0000 C   0  0
   26.0150    2.6520    0.0000 C   0  0
   26.0150    3.4770    0.0000 C   0  0
   26.7290    3.8900    0.0000 C   0  0
   27.4440    3.4770    0.0000 C   0  0
   27.4440    2.6520    0.0000 C   0  0
   28.1580    2.2400    0.0000 C   0  0
   28.1580    1.4150    0.0000 C   0  0
   27.4440    1.0020    0.0000 C   0  0
   27.4440    0.1770    0.0000 C   0  0
   26.7290   -0.2350    0.0000 C   0  0
   26.7290   -1.0600    0.0000 C   0  0
   26.0150   -1.4730    0.0000 C   0  0
   26.0150   -2.2980    0.0000 C   0  0
   25.3000   -2.7100    0.0000 C   0  0
   25.3000   -3.5350    0.0000 C   0  0
   26.0150   -3.9480    0.0000 O   0  0
   30.3020   -2.2980    0.0000 C   0  0
   31.0160   -2.7100    0.0000 C   0  0
   31.7310   -2.2980    0.0000 C   0  0
   32.4450   -2.7100    0.0000 C   0  0
   33.1600   -2.2980    0.0000 C   0  0
   33.8740   -2.7100    0.0000 C   0  0
   33.8740   -3.5350    0.0000 C   0  0
   33.1600   -3.9480    0.0000 C   0  0
   33.1600   -4.7730    0.0000 C   0  0
   32.4450   -5.1850    0.0000 C   0  0
   31.7310   -4.7730    0.0000 C   0  0
   31.0160   -5.1850    0.0000 C   0  0
   30.3020   -4.7730    0.0000 C   0  0
   29.5870   -5.1850    0.0000 C   0  0
   28.8730   -4.7730    0.0000 C   0  0
   28.1580   -5.1850    0.0000 C   0  0
   27.4440   -4.7730    0.0000 C   0  0
   26.7290   -5.1850    0.0000 C   0  0
   26.7290   -6.0100    0.0000 O   0  0
   11.0110   -6.0100    0.0000 C   0  0
   10.2960   -6.4230    0.0000 C   0  0
   10.2960   -7.2480    0.0000 C   0  0
    9.5820   -7.6600    0.0000 C   0  0
    9.5820   -8.4850    0.0000 C   0  0
    8.8680   -8.8980    0.0000 C   0  0
    8.1530   -8.4850    0.0000 C   0  0
    8.1530   -7.6600    0.0000 C   0  0
    7.4380   -7.2480    0.0000 C   0  0
    7.4380   -6.4230    0.0000 C   0  0
    8.1530   -6.0100    0.0000 C   0  0
    8.1530   -5.1850    0.0000 C   0  0
    8.8680   -4.7730    0.0000 C   0  0
    9.5820   -5.1850    0.0000 C   0  0
   10.2960   -4.7730    0.0000 C   0  0
   11.0110   -5.1850    0.0000 C   0  0
   11.7250   -4.7730    0.0000 C   0  0
   12.4400   -5.1850    0.0000 C   0  0
   13.1540   -4.7730    0.0000 C   0  0
   13.8690   -5.1850    0.0000 C   0  0
   13.8690   -6.0100    0.0000 O   0  0
    9.5820   -0.2350    0.0000 C   0  0
   10.2960    0.1770    0.0000 C   0  0
   11.0110   -0.2350    0.0000 C   0  0
   11.7250    0.1770    0.0000 C   0  0
   12.4400   -0.2350    0.0000 C   0  0
   13.1540    0.1770    0.0000 C   0  0
   13.8690   -0.2350    0.0000 C   0  0
   14.5830    0.1770    0.0000 C   0  0
   14.5830    1.0020    0.0000 C   0  0
   15.2980    1.4150    0.0000 C   0  0
   16.0120    1.0020    0.0000 C   0  0
   16.7270    1.4150    0.0000 C   0  0
   17.4410    1.0020    0.0000 C   0  0
   17.4410    0.1770    0.0000 C   0  0
   18.1560   -0.2350    0.0000 C   0  0
   18.1560   -1.0600    0.0000 C   0  0
   17.4410   -1.4730    0.0000 C   0  0
   17.4410   -2.2980    0.0000 C   0  0
   16.7270   -2.7100    0.0000 C   0  0
   16.7270   -3.5350    0.0000 C   0  0
   17.4410   -3.9480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10267

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16881

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   19.5720   -4.8500    0.0000 C   0  0
   18.8580   -5.2620    0.0000 C   0  0  2  0  0  0
   18.1430   -4.8500    0.0000 C   0  0
   20.2860   -5.2620    0.0000 O   0  0
   17.4290   -5.2620    0.0000 O   0  0
   18.8580   -6.0870    0.0000 O   0  0
   15.2850   -4.8500    0.0000 C   0  0
   14.5710   -4.4370    0.0000 C   0  0  1  0  0  0
   13.8560   -4.8500    0.0000 C   0  0
   16.0000   -4.4370    0.0000 O   0  0
   13.1420   -4.4370    0.0000 O   0  0
   14.5710   -3.6120    0.0000 O   0  0
   16.7140   -4.8500    0.0000 P   0  0
   17.1270   -4.1350    0.0000 O   0  0
   16.3020   -5.5640    0.0000 O   0  0
   22.4300   -4.8500    0.0000 C   0  0
   23.1440   -4.4370    0.0000 C   0  0  1  0  0  0
   23.8590   -4.8500    0.0000 C   0  0
   21.7150   -4.4370    0.0000 O   0  0
   24.5730   -4.4370    0.0000 O   0  0
   23.1440   -3.6120    0.0000 O   0  0
   21.0010   -4.8500    0.0000 P   0  0
   21.4130   -5.5640    0.0000 O   0  0
   20.5880   -4.1350    0.0000 O   0  0
   23.1440    1.3380    0.0000 C   0  0
   23.8590    1.7500    0.0000 C   0  0
   23.8590    2.5750    0.0000 C   0  0
   24.5730    2.9880    0.0000 C   0  0
   24.5730    3.8130    0.0000 C   0  0
   25.2880    4.2250    0.0000 C   0  0
   26.0020    3.8130    0.0000 C   0  0
   26.0020    2.9880    0.0000 C   0  0
   26.7170    2.5750    0.0000 C   0  0
   26.7170    1.7500    0.0000 C   0  0
   26.0020    1.3380    0.0000 C   0  0
   26.0020    0.5130    0.0000 C   0  0
   25.2880    0.1000    0.0000 C   0  0
   25.2880   -0.7250    0.0000 C   0  0
   24.5730   -1.1370    0.0000 C   0  0
   24.5730   -1.9620    0.0000 C   0  0
   23.8590   -2.3750    0.0000 C   0  0
   23.8590   -3.2000    0.0000 C   0  0
   24.5730   -3.6120    0.0000 O   0  0
   28.8600   -1.9620    0.0000 C   0  0
   29.5750   -2.3750    0.0000 C   0  0
   30.2890   -1.9620    0.0000 C   0  0
   31.0040   -2.3750    0.0000 C   0  0
   31.7180   -1.9620    0.0000 C   0  0
   32.4320   -2.3750    0.0000 C   0  0
   32.4320   -3.2000    0.0000 C   0  0
   31.7180   -3.6120    0.0000 C   0  0
   31.7180   -4.4370    0.0000 C   0  0
   31.0040   -4.8500    0.0000 C   0  0
   30.2890   -4.4370    0.0000 C   0  0
   29.5750   -4.8500    0.0000 C   0  0
   28.8600   -4.4370    0.0000 C   0  0
   28.1460   -4.8500    0.0000 C   0  0
   27.4310   -4.4370    0.0000 C   0  0
   26.7170   -4.8500    0.0000 C   0  0
   26.0020   -4.4370    0.0000 C   0  0
   25.2880   -4.8500    0.0000 C   0  0
   25.2880   -5.6750    0.0000 O   0  0
    9.5690   -5.6750    0.0000 C   0  0
    8.8550   -6.0870    0.0000 C   0  0
    8.8550   -6.9120    0.0000 C   0  0
    8.1400   -7.3250    0.0000 C   0  0
    8.1400   -8.1500    0.0000 C   0  0
    7.4260   -8.5620    0.0000 C   0  0
    6.7120   -8.1500    0.0000 C   0  0
    6.7120   -7.3250    0.0000 C   0  0
    5.9970   -6.9120    0.0000 C   0  0
    5.9970   -6.0870    0.0000 C   0  0
    6.7120   -5.6750    0.0000 C   0  0
    6.7120   -4.8500    0.0000 C   0  0
    7.4260   -4.4370    0.0000 C   0  0
    8.1400   -4.8500    0.0000 C   0  0
    8.8550   -4.4370    0.0000 C   0  0
    9.5690   -4.8500    0.0000 C   0  0
   10.2840   -4.4370    0.0000 C   0  0
   10.9980   -4.8500    0.0000 C   0  0
   11.7130   -4.4370    0.0000 C   0  0
   12.4270   -4.8500    0.0000 C   0  0
   12.4270   -5.6750    0.0000 O   0  0
   11.7130   -1.1370    0.0000 C   0  0
   10.9980   -0.7250    0.0000 C   0  0
   10.2840   -1.1370    0.0000 C   0  0
    9.5690   -0.7250    0.0000 C   0  0
    8.8550   -1.1370    0.0000 C   0  0
    8.1400   -0.7250    0.0000 C   0  0
    8.1400    0.1000    0.0000 C   0  0
    8.8550    0.5130    0.0000 C   0  0
    8.8550    1.3380    0.0000 C   0  0
    9.5690    1.7500    0.0000 C   0  0
   10.2840    1.3380    0.0000 C   0  0
   10.9980    1.7500    0.0000 C   0  0
   11.7130    1.3380    0.0000 C   0  0
   11.7130    0.5130    0.0000 C   0  0
   12.4270    0.1000    0.0000 C   0  0
   12.4270   -0.7250    0.0000 C   0  0
   13.1420   -1.1370    0.0000 C   0  0
   13.1420   -1.9620    0.0000 C   0  0
   13.8560   -2.3750    0.0000 C   0  0
   13.8560   -3.2000    0.0000 C   0  0
   13.1420   -3.6120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10268

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16882

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   36.2120   -2.0830    0.0000 C   0  0
   35.4980   -2.4960    0.0000 C   0  0  2  0  0  0
   34.7830   -2.0830    0.0000 C   0  0
   36.9270   -2.4960    0.0000 O   0  0
   34.0690   -2.4960    0.0000 O   0  0
   35.4980   -3.3210    0.0000 O   0  0
   31.9250   -2.0830    0.0000 C   0  0
   31.2110   -1.6710    0.0000 C   0  0  1  0  0  0
   31.2110   -0.8460    0.0000 C   0  0
   32.6400   -1.6710    0.0000 O   0  0
   30.4960   -0.4330    0.0000 O   0  0
   30.4960   -2.0830    0.0000 O   0  0
   33.3540   -2.0830    0.0000 P   0  0
   32.9420   -2.7980    0.0000 O   0  0
   33.7670   -1.3690    0.0000 O   0  0
   39.0700   -2.0830    0.0000 C   0  0
   39.7850   -1.6710    0.0000 C   0  0  1  0  0  0
   40.4990   -2.0830    0.0000 C   0  0
   38.3560   -1.6710    0.0000 O   0  0
   41.2140   -1.6710    0.0000 O   0  0
   39.7850   -0.8460    0.0000 O   0  0
   37.6410   -2.0830    0.0000 P   0  0
   37.2290   -1.3690    0.0000 O   0  0
   38.0540   -2.7980    0.0000 O   0  0
   26.2100   -4.5580    0.0000 C   0  0
   25.4950   -4.1460    0.0000 C   0  0
   24.7810   -4.5580    0.0000 C   0  0
   24.0660   -4.1460    0.0000 C   0  0
   23.3520   -4.5580    0.0000 C   0  0
   22.6370   -4.1460    0.0000 C   0  0
   22.6370   -3.3210    0.0000 C   0  0
   23.3520   -2.9080    0.0000 C   0  0
   23.3520   -2.0830    0.0000 C   0  0
   24.0660   -1.6710    0.0000 C   0  0
   24.7810   -2.0830    0.0000 C   0  0
   25.4950   -1.6710    0.0000 C   0  0
   26.2100   -2.0830    0.0000 C   0  0
   26.9240   -1.6710    0.0000 C   0  0
   27.6390   -2.0830    0.0000 C   0  0
   28.3530   -1.6710    0.0000 C   0  0
   29.0680   -2.0830    0.0000 C   0  0
   29.7820   -1.6710    0.0000 C   0  0
   29.7820   -0.8460    0.0000 O   0  0
   39.7850    4.1040    0.0000 C   0  0
   40.4990    4.5170    0.0000 C   0  0
   40.4990    5.3420    0.0000 C   0  0
   41.2140    5.7540    0.0000 C   0  0
   41.2140    6.5790    0.0000 C   0  0
   41.9280    6.9920    0.0000 C   0  0
   42.6420    6.5790    0.0000 C   0  0
   42.6420    5.7540    0.0000 C   0  0
   43.3570    5.3420    0.0000 C   0  0
   43.3570    4.5170    0.0000 C   0  0
   42.6420    4.1040    0.0000 C   0  0
   42.6420    3.2790    0.0000 C   0  0
   41.9280    2.8670    0.0000 C   0  0
   41.9280    2.0420    0.0000 C   0  0
   41.2140    1.6290    0.0000 C   0  0
   41.2140    0.8040    0.0000 C   0  0
   40.4990    0.3920    0.0000 C   0  0
   40.4990   -0.4330    0.0000 C   0  0
   41.2140   -0.8460    0.0000 O   0  0
   45.5000    0.8040    0.0000 C   0  0
   46.2150    0.3920    0.0000 C   0  0
   46.9290    0.8040    0.0000 C   0  0
   47.6440    0.3920    0.0000 C   0  0
   48.3580    0.8040    0.0000 C   0  0
   49.0730    0.3920    0.0000 C   0  0
   49.0730   -0.4330    0.0000 C   0  0
   48.3580   -0.8460    0.0000 C   0  0
   48.3580   -1.6710    0.0000 C   0  0
   47.6440   -2.0830    0.0000 C   0  0
   46.9290   -1.6710    0.0000 C   0  0
   46.2150   -2.0830    0.0000 C   0  0
   45.5000   -1.6710    0.0000 C   0  0
   44.7860   -2.0830    0.0000 C   0  0
   44.0710   -1.6710    0.0000 C   0  0
   43.3570   -2.0830    0.0000 C   0  0
   42.6420   -1.6710    0.0000 C   0  0
   41.9280   -2.0830    0.0000 C   0  0
   41.9280   -2.9080    0.0000 O   0  0
   27.6390    2.0420    0.0000 C   0  0
   28.3530    1.6290    0.0000 C   0  0
   28.3530    0.8040    0.0000 C   0  0
   27.6390    0.3920    0.0000 C   0  0
   27.6390   -0.4330    0.0000 C   0  0
   26.9240   -0.8460    0.0000 C   0  0
   26.2100   -0.4330    0.0000 C   0  0
   26.2100    0.3920    0.0000 C   0  0
   25.4950    0.8040    0.0000 C   0  0
   25.4950    1.6290    0.0000 C   0  0
   26.2100    2.0420    0.0000 C   0  0
   26.2100    2.8670    0.0000 C   0  0
   26.9240    3.2790    0.0000 C   0  0
   27.6390    2.8670    0.0000 C   0  0
   28.3530    3.2790    0.0000 C   0  0
   29.0680    2.8670    0.0000 C   0  0
   29.0680    2.0420    0.0000 C   0  0
   29.7820    1.6290    0.0000 C   0  0
   29.7820    0.8040    0.0000 C   0  0
   30.4960    0.3920    0.0000 C   0  0
   31.2110    0.8040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11101  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 61  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10269

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16883

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   21.0690  -14.7290    0.0000 C   0  0
   20.3540  -15.1420    0.0000 C   0  0  2  0  0  0
   19.6400  -14.7290    0.0000 C   0  0
   21.7830  -15.1420    0.0000 O   0  0
   18.9250  -15.1420    0.0000 O   0  0
   20.3540  -15.9670    0.0000 O   0  0
   16.7820  -14.7290    0.0000 C   0  0
   16.0670  -14.3170    0.0000 C   0  0  1  0  0  0
   16.0670  -13.4920    0.0000 C   0  0
   17.4960  -14.3170    0.0000 O   0  0
   15.3530  -13.0790    0.0000 O   0  0
   15.3530  -14.7290    0.0000 O   0  0
   18.2110  -14.7290    0.0000 P   0  0
   18.6230  -14.0150    0.0000 O   0  0
   17.7980  -15.4440    0.0000 O   0  0
   23.9270  -14.7290    0.0000 C   0  0
   24.6410  -14.3170    0.0000 C   0  0  1  0  0  0
   25.3560  -14.7290    0.0000 C   0  0
   23.2120  -14.3170    0.0000 O   0  0
   26.0700  -14.3170    0.0000 O   0  0
   24.6410  -13.4920    0.0000 O   0  0
   22.4980  -14.7290    0.0000 P   0  0
   22.9100  -15.4440    0.0000 O   0  0
   22.0850  -14.0150    0.0000 O   0  0
   24.6410   -8.5420    0.0000 C   0  0
   25.3560   -8.1290    0.0000 C   0  0
   25.3560   -7.3040    0.0000 C   0  0
   26.0700   -6.8920    0.0000 C   0  0
   26.0700   -6.0670    0.0000 C   0  0
   26.7840   -5.6540    0.0000 C   0  0
   27.4990   -6.0670    0.0000 C   0  0
   27.4990   -6.8920    0.0000 C   0  0
   28.2140   -7.3040    0.0000 C   0  0
   28.2140   -8.1290    0.0000 C   0  0
   27.4990   -8.5420    0.0000 C   0  0
   27.4990   -9.3670    0.0000 C   0  0
   26.7840   -9.7790    0.0000 C   0  0
   26.7840  -10.6040    0.0000 C   0  0
   26.0700  -11.0170    0.0000 C   0  0
   26.0700  -11.8420    0.0000 C   0  0
   25.3560  -12.2540    0.0000 C   0  0
   25.3560  -13.0790    0.0000 C   0  0
   26.0700  -13.4920    0.0000 O   0  0
   30.3570  -11.8420    0.0000 C   0  0
   31.0710  -12.2540    0.0000 C   0  0
   31.7860  -11.8420    0.0000 C   0  0
   32.5000  -12.2540    0.0000 C   0  0
   33.2150  -11.8420    0.0000 C   0  0
   33.9290  -12.2540    0.0000 C   0  0
   33.9290  -13.0790    0.0000 C   0  0
   33.2150  -13.4920    0.0000 C   0  0
   33.2150  -14.3170    0.0000 C   0  0
   32.5000  -14.7290    0.0000 C   0  0
   31.7860  -14.3170    0.0000 C   0  0
   31.0710  -14.7290    0.0000 C   0  0
   30.3570  -14.3170    0.0000 C   0  0
   29.6420  -14.7290    0.0000 C   0  0
   28.9280  -14.3170    0.0000 C   0  0
   28.2140  -14.7290    0.0000 C   0  0
   27.4990  -14.3170    0.0000 C   0  0
   26.7840  -14.7290    0.0000 C   0  0
   26.7840  -15.5540    0.0000 O   0  0
   12.4950  -10.6040    0.0000 C   0  0
   13.2100  -11.0170    0.0000 C   0  0
   13.2100  -11.8420    0.0000 C   0  0
   12.4950  -12.2540    0.0000 C   0  0
   12.4950  -13.0790    0.0000 C   0  0
   11.7810  -13.4920    0.0000 C   0  0
   11.0660  -13.0790    0.0000 C   0  0
   11.0660  -12.2540    0.0000 C   0  0
   10.3520  -11.8420    0.0000 C   0  0
   10.3520  -11.0170    0.0000 C   0  0
   11.0660  -10.6040    0.0000 C   0  0
   11.0660   -9.7790    0.0000 C   0  0
   11.7810   -9.3670    0.0000 C   0  0
   12.4950   -9.7790    0.0000 C   0  0
   13.2100   -9.3670    0.0000 C   0  0
   13.9240   -9.7790    0.0000 C   0  0
   13.9240  -10.6040    0.0000 C   0  0
   14.6380  -11.0170    0.0000 C   0  0
   14.6380  -11.8420    0.0000 C   0  0
   15.3530  -12.2540    0.0000 C   0  0
   16.0670  -11.8420    0.0000 O   0  0
    9.6370  -19.6790    0.0000 C   0  0
    8.9230  -19.2670    0.0000 C   0  0
    8.9230  -18.4420    0.0000 C   0  0
    8.2080  -18.0290    0.0000 C   0  0
    8.2080  -17.2040    0.0000 C   0  0
    7.4940  -16.7920    0.0000 C   0  0
    7.4940  -15.9670    0.0000 C   0  0
    6.7790  -15.5540    0.0000 C   0  0
    6.7790  -14.7290    0.0000 C   0  0
    7.4940  -14.3170    0.0000 C   0  0
    8.2080  -14.7290    0.0000 C   0  0
    8.9230  -14.3170    0.0000 C   0  0
    9.6370  -14.7290    0.0000 C   0  0
   10.3520  -14.3170    0.0000 C   0  0
   11.0660  -14.7290    0.0000 C   0  0
   11.7810  -14.3170    0.0000 C   0  0
   12.4950  -14.7290    0.0000 C   0  0
   13.2100  -14.3170    0.0000 C   0  0
   13.9240  -14.7290    0.0000 C   0  0
   14.6380  -14.3170    0.0000 C   0  0
   14.6380  -13.4920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10270

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16884

> <Molecular_Formula>
C85H148O17P2

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1503.019179

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   21.1500  -14.7630    0.0000 C   0  0
   20.4350  -15.1750    0.0000 C   0  0  2  0  0  0
   19.7210  -14.7630    0.0000 C   0  0
   21.8640  -15.1750    0.0000 O   0  0
   19.0060  -15.1750    0.0000 O   0  0
   20.4350  -16.0000    0.0000 O   0  0
   16.8630  -14.7630    0.0000 C   0  0
   16.1480  -14.3500    0.0000 C   0  0  1  0  0  0
   16.1480  -13.5250    0.0000 C   0  0
   17.5770  -14.3500    0.0000 O   0  0
   15.4340  -13.1130    0.0000 O   0  0
   15.4340  -14.7630    0.0000 O   0  0
   18.2920  -14.7630    0.0000 P   0  0
   18.7040  -14.0480    0.0000 O   0  0
   17.8790  -15.4770    0.0000 O   0  0
   24.0080  -14.7630    0.0000 C   0  0
   24.7220  -14.3500    0.0000 C   0  0  1  0  0  0
   25.4360  -14.7630    0.0000 C   0  0
   23.2930  -14.3500    0.0000 O   0  0
   26.1510  -14.3500    0.0000 O   0  0
   24.7220  -13.5250    0.0000 O   0  0
   22.5790  -14.7630    0.0000 P   0  0
   22.9910  -15.4770    0.0000 O   0  0
   22.1660  -14.0480    0.0000 O   0  0
   24.7220   -8.5750    0.0000 C   0  0
   25.4360   -8.1630    0.0000 C   0  0
   25.4360   -7.3380    0.0000 C   0  0
   26.1510   -6.9250    0.0000 C   0  0
   26.1510   -6.1000    0.0000 C   0  0
   26.8660   -5.6880    0.0000 C   0  0
   27.5800   -6.1000    0.0000 C   0  0
   27.5800   -6.9250    0.0000 C   0  0
   28.2940   -7.3380    0.0000 C   0  0
   28.2940   -8.1630    0.0000 C   0  0
   27.5800   -8.5750    0.0000 C   0  0
   27.5800   -9.4000    0.0000 C   0  0
   26.8660   -9.8130    0.0000 C   0  0
   26.8660  -10.6380    0.0000 C   0  0
   26.1510  -11.0500    0.0000 C   0  0
   26.1510  -11.8750    0.0000 C   0  0
   25.4360  -12.2880    0.0000 C   0  0
   25.4360  -13.1130    0.0000 C   0  0
   26.1510  -13.5250    0.0000 O   0  0
   30.4380  -11.8750    0.0000 C   0  0
   31.1520  -12.2880    0.0000 C   0  0
   31.8670  -11.8750    0.0000 C   0  0
   32.5810  -12.2880    0.0000 C   0  0
   33.2960  -11.8750    0.0000 C   0  0
   34.0100  -12.2880    0.0000 C   0  0
   34.0100  -13.1130    0.0000 C   0  0
   33.2960  -13.5250    0.0000 C   0  0
   33.2960  -14.3500    0.0000 C   0  0
   32.5810  -14.7630    0.0000 C   0  0
   31.8670  -14.3500    0.0000 C   0  0
   31.1520  -14.7630    0.0000 C   0  0
   30.4380  -14.3500    0.0000 C   0  0
   29.7230  -14.7630    0.0000 C   0  0
   29.0090  -14.3500    0.0000 C   0  0
   28.2940  -14.7630    0.0000 C   0  0
   27.5800  -14.3500    0.0000 C   0  0
   26.8660  -14.7630    0.0000 C   0  0
   26.8660  -15.5880    0.0000 O   0  0
   12.5760  -10.6380    0.0000 C   0  0
   13.2900  -11.0500    0.0000 C   0  0
   13.2900  -11.8750    0.0000 C   0  0
   12.5760  -12.2880    0.0000 C   0  0
   12.5760  -13.1130    0.0000 C   0  0
   11.8620  -13.5250    0.0000 C   0  0
   11.1470  -13.1130    0.0000 C   0  0
   11.1470  -12.2880    0.0000 C   0  0
   10.4330  -11.8750    0.0000 C   0  0
   10.4330  -11.0500    0.0000 C   0  0
   11.1470  -10.6380    0.0000 C   0  0
   11.1470   -9.8130    0.0000 C   0  0
   11.8620   -9.4000    0.0000 C   0  0
   12.5760   -9.8130    0.0000 C   0  0
   13.2900   -9.4000    0.0000 C   0  0
   14.0050   -9.8130    0.0000 C   0  0
   14.0050  -10.6380    0.0000 C   0  0
   14.7200  -11.0500    0.0000 C   0  0
   14.7200  -11.8750    0.0000 C   0  0
   15.4340  -12.2880    0.0000 C   0  0
   16.1480  -11.8750    0.0000 O   0  0
    9.7180  -17.2380    0.0000 C   0  0
    9.0040  -16.8250    0.0000 C   0  0
    8.2890  -17.2380    0.0000 C   0  0
    7.5750  -16.8250    0.0000 C   0  0
    6.8600  -17.2380    0.0000 C   0  0
    6.1460  -16.8250    0.0000 C   0  0
    6.1460  -16.0000    0.0000 C   0  0
    6.8600  -15.5880    0.0000 C   0  0
    6.8600  -14.7630    0.0000 C   0  0
    7.5750  -14.3500    0.0000 C   0  0
    8.2890  -14.7630    0.0000 C   0  0
    9.0040  -14.3500    0.0000 C   0  0
    9.7180  -14.7630    0.0000 C   0  0
   10.4330  -14.3500    0.0000 C   0  0
   11.1470  -14.7630    0.0000 C   0  0
   11.8620  -14.3500    0.0000 C   0  0
   12.5760  -14.7630    0.0000 C   0  0
   13.2900  -14.3500    0.0000 C   0  0
   14.0050  -14.7630    0.0000 C   0  0
   14.7200  -14.3500    0.0000 C   0  0
   14.7200  -13.5250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10271

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16885

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   18.5770   -9.2010    0.0000 C   0  0
   17.8630   -8.7880    0.0000 C   0  0  1  0  0  0
   17.1480   -9.2010    0.0000 C   0  0
   19.2920   -8.7880    0.0000 O   0  0
   16.4340   -8.7880    0.0000 O   0  0
   17.8630   -7.9630    0.0000 O   0  0
   14.2900   -9.2010    0.0000 C   0  0
   13.5760   -9.6130    0.0000 C   0  0  1  0  0  0
   12.8610   -9.2010    0.0000 C   0  0
   15.0050   -9.6130    0.0000 O   0  0
   12.1470   -9.6130    0.0000 O   0  0
   13.5760  -10.4380    0.0000 O   0  0
   15.7190   -9.2010    0.0000 P   0  0
   16.1320   -9.9150    0.0000 O   0  0
   15.3070   -8.4860    0.0000 O   0  0
   21.4350   -9.2010    0.0000 C   0  0
   22.1500   -9.6130    0.0000 C   0  0  1  0  0  0
   22.8640   -9.2010    0.0000 C   0  0
   20.7200   -9.6130    0.0000 O   0  0
   23.5780   -9.6130    0.0000 O   0  0
   22.1500  -10.4380    0.0000 O   0  0
   20.0060   -9.2010    0.0000 P   0  0
   20.4190   -8.4860    0.0000 O   0  0
   19.5940   -9.9150    0.0000 O   0  0
   20.7200  -15.3880    0.0000 C   0  0
   21.4350  -15.8010    0.0000 C   0  0
   21.4350  -16.6260    0.0000 C   0  0
   20.7200  -17.0380    0.0000 C   0  0
   20.7200  -17.8630    0.0000 C   0  0
   20.0060  -18.2760    0.0000 C   0  0
   19.2920  -17.8630    0.0000 C   0  0
   19.2920  -17.0380    0.0000 C   0  0
   18.5770  -16.6260    0.0000 C   0  0
   18.5770  -15.8010    0.0000 C   0  0
   19.2920  -15.3880    0.0000 C   0  0
   19.2920  -14.5630    0.0000 C   0  0
   20.0060  -14.1510    0.0000 C   0  0
   20.0060  -13.3260    0.0000 C   0  0
   20.7200  -12.9130    0.0000 C   0  0
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   21.4350  -11.6760    0.0000 C   0  0
   21.4350  -10.8510    0.0000 C   0  0
   20.7200  -10.4380    0.0000 O   0  0
   29.2940  -14.5630    0.0000 C   0  0
   30.0090  -14.1510    0.0000 C   0  0
   30.0090  -13.3260    0.0000 C   0  0
   30.7230  -12.9130    0.0000 C   0  0
   30.7230  -12.0880    0.0000 C   0  0
   31.4380  -11.6760    0.0000 C   0  0
   31.4380  -10.8510    0.0000 C   0  0
   30.7230  -10.4380    0.0000 C   0  0
   30.7230   -9.6130    0.0000 C   0  0
   30.0090   -9.2010    0.0000 C   0  0
   29.2940   -9.6130    0.0000 C   0  0
   28.5800   -9.2010    0.0000 C   0  0
   27.8650   -9.6130    0.0000 C   0  0
   27.1510   -9.2010    0.0000 C   0  0
   26.4360   -9.6130    0.0000 C   0  0
   25.7220   -9.2010    0.0000 C   0  0
   25.0070   -9.6130    0.0000 C   0  0
   24.2930   -9.2010    0.0000 C   0  0
   24.2930   -8.3760    0.0000 O   0  0
    8.5740  -10.8510    0.0000 C   0  0
    9.2890  -10.4380    0.0000 C   0  0
   10.0040  -10.8510    0.0000 C   0  0
   10.0040  -11.6760    0.0000 C   0  0
   10.7180  -12.0880    0.0000 C   0  0
   10.7180  -12.9130    0.0000 C   0  0
   10.0040  -13.3260    0.0000 C   0  0
    9.2890  -12.9130    0.0000 C   0  0
    8.5740  -13.3260    0.0000 C   0  0
    7.8600  -12.9130    0.0000 C   0  0
    7.8600  -12.0880    0.0000 C   0  0
    7.1460  -11.6760    0.0000 C   0  0
    7.1460  -10.8510    0.0000 C   0  0
    7.8600  -10.4380    0.0000 C   0  0
    7.8600   -9.6130    0.0000 C   0  0
    8.5740   -9.2010    0.0000 C   0  0
    9.2890   -9.6130    0.0000 C   0  0
   10.0040   -9.2010    0.0000 C   0  0
   10.7180   -9.6130    0.0000 C   0  0
   11.4320   -9.2010    0.0000 C   0  0
   11.4320   -8.3760    0.0000 O   0  0
   11.4320  -21.5760    0.0000 C   0  0
   11.4320  -20.7510    0.0000 C   0  0
   12.1470  -20.3380    0.0000 C   0  0
   12.1470  -19.5130    0.0000 C   0  0
   12.8610  -19.1010    0.0000 C   0  0
   12.8610  -18.2760    0.0000 C   0  0
   13.5760  -17.8630    0.0000 C   0  0
   13.5760  -17.0380    0.0000 C   0  0
   14.2900  -16.6260    0.0000 C   0  0
   14.2900  -15.8010    0.0000 C   0  0
   13.5760  -15.3880    0.0000 C   0  0
   12.8610  -15.8010    0.0000 C   0  0
   12.1470  -15.3880    0.0000 C   0  0
   12.1470  -14.5630    0.0000 C   0  0
   11.4320  -14.1510    0.0000 C   0  0
   11.4320  -13.3260    0.0000 C   0  0
   12.1470  -12.9130    0.0000 C   0  0
   12.1470  -12.0880    0.0000 C   0  0
   12.8610  -11.6760    0.0000 C   0  0
   12.8610  -10.8510    0.0000 C   0  0
   12.1470  -10.4380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10272

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16886

> <Molecular_Formula>
C85H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1498.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   20.3220   -1.0430    0.0000 C   0  0
   19.6080   -0.6300    0.0000 C   0  0  1  0  0  0
   18.8930   -1.0430    0.0000 C   0  0
   21.0370   -0.6300    0.0000 O   0  0
   18.1790   -0.6300    0.0000 O   0  0
   19.6080    0.1950    0.0000 O   0  0
   16.0350   -1.0430    0.0000 C   0  0
   15.3210   -1.4550    0.0000 C   0  0  1  0  0  0
   15.3210   -2.2800    0.0000 C   0  0
   16.7500   -1.4550    0.0000 O   0  0
   16.0350   -2.6930    0.0000 O   0  0
   14.6060   -1.0430    0.0000 O   0  0
   17.4640   -1.0430    0.0000 P   0  0
   17.8770   -1.7570    0.0000 O   0  0
   17.0520   -0.3280    0.0000 O   0  0
   23.1800   -1.0430    0.0000 C   0  0
   23.8940   -1.4550    0.0000 C   0  0  1  0  0  0
   24.6090   -1.0430    0.0000 C   0  0
   22.4660   -1.4550    0.0000 O   0  0
   25.3240   -1.4550    0.0000 O   0  0
   23.8940   -2.2800    0.0000 O   0  0
   21.7510   -1.0430    0.0000 P   0  0
   22.1640   -0.3280    0.0000 O   0  0
   21.3390   -1.7570    0.0000 O   0  0
   23.8940   -7.2300    0.0000 C   0  0
   23.1800   -7.6430    0.0000 C   0  0
   23.1800   -8.4680    0.0000 C   0  0
   22.4660   -8.8800    0.0000 C   0  0
   22.4660   -9.7050    0.0000 C   0  0
   21.7510  -10.1180    0.0000 C   0  0
   21.0370   -9.7050    0.0000 C   0  0
   21.0370   -8.8800    0.0000 C   0  0
   20.3220   -8.4680    0.0000 C   0  0
   20.3220   -7.6430    0.0000 C   0  0
   21.0370   -7.2300    0.0000 C   0  0
   21.0370   -6.4050    0.0000 C   0  0
   21.7510   -5.9930    0.0000 C   0  0
   21.7510   -5.1680    0.0000 C   0  0
   22.4660   -4.7550    0.0000 C   0  0
   22.4660   -3.9300    0.0000 C   0  0
   23.1800   -3.5180    0.0000 C   0  0
   23.1800   -2.6930    0.0000 C   0  0
   22.4660   -2.2800    0.0000 O   0  0
   28.1810    3.4950    0.0000 C   0  0
   28.1810    2.6700    0.0000 C   0  0
   28.8960    2.2570    0.0000 C   0  0
   28.8960    1.4320    0.0000 C   0  0
   29.6100    1.0200    0.0000 C   0  0
   30.3250    1.4320    0.0000 C   0  0
   31.0390    1.0200    0.0000 C   0  0
   31.0390    0.1950    0.0000 C   0  0
   31.7540   -0.2180    0.0000 C   0  0
   31.7540   -1.0430    0.0000 C   0  0
   31.0390   -1.4550    0.0000 C   0  0
   30.3250   -1.0430    0.0000 C   0  0
   29.6100   -1.4550    0.0000 C   0  0
   28.8960   -1.0430    0.0000 C   0  0
   28.1810   -1.4550    0.0000 C   0  0
   27.4670   -1.0430    0.0000 C   0  0
   26.7520   -1.4550    0.0000 C   0  0
   26.0380   -1.0430    0.0000 C   0  0
   26.0380   -0.2180    0.0000 O   0  0
   18.8930   -5.1680    0.0000 C   0  0
   18.1790   -4.7550    0.0000 C   0  0
   18.1790   -3.9300    0.0000 C   0  0
   18.8930   -3.5180    0.0000 C   0  0
   18.8930   -2.6930    0.0000 C   0  0
   19.6080   -2.2800    0.0000 C   0  0
   20.3220   -2.6930    0.0000 C   0  0
   20.3220   -3.5180    0.0000 C   0  0
   21.0370   -3.9300    0.0000 C   0  0
   21.0370   -4.7550    0.0000 C   0  0
   20.3220   -5.1680    0.0000 C   0  0
   20.3220   -5.9930    0.0000 C   0  0
   19.6080   -6.4050    0.0000 C   0  0
   18.8930   -5.9930    0.0000 C   0  0
   18.1790   -6.4050    0.0000 C   0  0
   17.4640   -5.9930    0.0000 C   0  0
   17.4640   -5.1680    0.0000 C   0  0
   16.7500   -4.7550    0.0000 C   0  0
   16.7500   -3.9300    0.0000 C   0  0
   16.0350   -3.5180    0.0000 C   0  0
   15.3210   -3.9300    0.0000 O   0  0
   11.0340   -2.2800    0.0000 C   0  0
   10.3200   -2.6930    0.0000 C   0  0
   10.3200   -3.5180    0.0000 C   0  0
    9.6050   -3.9300    0.0000 C   0  0
    9.6050   -4.7550    0.0000 C   0  0
    8.8910   -5.1680    0.0000 C   0  0
    8.1760   -4.7550    0.0000 C   0  0
    8.1760   -3.9300    0.0000 C   0  0
    7.4620   -3.5180    0.0000 C   0  0
    7.4620   -2.6930    0.0000 C   0  0
    8.1760   -2.2800    0.0000 C   0  0
    8.1760   -1.4550    0.0000 C   0  0
    8.8910   -1.0430    0.0000 C   0  0
    9.6050   -1.4550    0.0000 C   0  0
   10.3200   -1.0430    0.0000 C   0  0
   11.0340   -1.4550    0.0000 C   0  0
   11.7480   -1.0430    0.0000 C   0  0
   12.4630   -1.4550    0.0000 C   0  0
   13.1780   -1.0430    0.0000 C   0  0
   13.8920   -1.4550    0.0000 C   0  0
   13.8920   -2.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  1
  9 11  1  0
 10 13  1  0
 11 82  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10273

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16887

> <Molecular_Formula>
C85H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1498.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   34.5840   -2.0800    0.0000 C   0  0
   33.8690   -2.4920    0.0000 C   0  0  2  0  0  0
   33.1550   -2.0800    0.0000 C   0  0
   35.2980   -2.4920    0.0000 O   0  0
   32.4400   -2.4920    0.0000 O   0  0
   33.8690   -3.3170    0.0000 O   0  0
   30.2970   -2.0800    0.0000 C   0  0
   29.5820   -1.6670    0.0000 C   0  0  1  0  0  0
   28.8680   -2.0800    0.0000 C   0  0
   31.0110   -1.6670    0.0000 O   0  0
   28.1530   -1.6670    0.0000 O   0  0
   29.5820   -0.8420    0.0000 O   0  0
   31.7260   -2.0800    0.0000 P   0  0
   31.3130   -2.7940    0.0000 O   0  0
   32.1380   -1.3650    0.0000 O   0  0
   37.4420   -2.0800    0.0000 C   0  0
   38.1560   -1.6670    0.0000 C   0  0  1  0  0  0
   38.8700   -2.0800    0.0000 C   0  0
   36.7270   -1.6670    0.0000 O   0  0
   39.5850   -1.6670    0.0000 O   0  0
   38.1560   -0.8420    0.0000 O   0  0
   36.0130   -2.0800    0.0000 P   0  0
   35.6000   -1.3650    0.0000 O   0  0
   36.4250   -2.7940    0.0000 O   0  0
   31.0110   -6.6170    0.0000 C   0  0
   31.0110   -5.7920    0.0000 C   0  0
   30.2970   -5.3800    0.0000 C   0  0
   30.2970   -4.5550    0.0000 C   0  0
   29.5820   -4.1420    0.0000 C   0  0
   29.5820   -3.3170    0.0000 C   0  0
   28.8680   -2.9050    0.0000 C   0  0
   28.1530   -3.3170    0.0000 C   0  0
   28.1530   -4.1420    0.0000 C   0  0
   27.4390   -4.5550    0.0000 C   0  0
   26.7240   -4.1420    0.0000 C   0  0
   26.0100   -4.5550    0.0000 C   0  0
   25.2960   -4.1420    0.0000 C   0  0
   25.2960   -3.3170    0.0000 C   0  0
   24.5810   -2.9050    0.0000 C   0  0
   24.5810   -2.0800    0.0000 C   0  0
   25.2960   -1.6670    0.0000 C   0  0
   26.0100   -2.0800    0.0000 C   0  0
   26.7240   -1.6670    0.0000 C   0  0
   27.4390   -2.0800    0.0000 C   0  0
   27.4390   -2.9050    0.0000 O   0  0
   30.2970    2.8700    0.0000 C   0  0
   30.2970    2.0450    0.0000 C   0  0
   29.5820    1.6330    0.0000 C   0  0
   28.8680    2.0450    0.0000 C   0  0
   28.1530    1.6330    0.0000 C   0  0
   27.4390    2.0450    0.0000 C   0  0
   27.4390    2.8700    0.0000 C   0  0
   28.1530    3.2830    0.0000 C   0  0
   28.1530    4.1080    0.0000 C   0  0
   28.8680    4.5200    0.0000 C   0  0
   29.5820    4.1080    0.0000 C   0  0
   30.2970    4.5200    0.0000 C   0  0
   31.0110    4.1080    0.0000 C   0  0
   31.0110    3.2830    0.0000 C   0  0
   31.7260    2.8700    0.0000 C   0  0
   31.7260    2.0450    0.0000 C   0  0
   31.0110    1.6330    0.0000 C   0  0
   31.0110    0.8080    0.0000 C   0  0
   30.2970    0.3950    0.0000 C   0  0
   30.2970   -0.4300    0.0000 C   0  0
   31.0110   -0.8420    0.0000 O   0  0
   38.1560    6.5830    0.0000 C   0  0
   38.8700    6.9950    0.0000 C   0  0
   39.5850    6.5830    0.0000 C   0  0
   40.2990    6.9950    0.0000 C   0  0
   41.0140    6.5830    0.0000 C   0  0
   41.7280    6.9950    0.0000 C   0  0
   42.4430    6.5830    0.0000 C   0  0
   42.4430    5.7580    0.0000 C   0  0
   41.7280    5.3450    0.0000 C   0  0
   41.7280    4.5200    0.0000 C   0  0
   41.0140    4.1080    0.0000 C   0  0
   41.0140    3.2830    0.0000 C   0  0
   40.2990    2.8700    0.0000 C   0  0
   40.2990    2.0450    0.0000 C   0  0
   39.5850    1.6330    0.0000 C   0  0
   39.5850    0.8080    0.0000 C   0  0
   38.8700    0.3950    0.0000 C   0  0
   38.8700   -0.4300    0.0000 C   0  0
   39.5850   -0.8420    0.0000 O   0  0
   46.0150    2.0450    0.0000 C   0  0
   46.7300    1.6330    0.0000 C   0  0
   46.7300    0.8080    0.0000 C   0  0
   47.4440    0.3950    0.0000 C   0  0
   47.4440   -0.4300    0.0000 C   0  0
   48.1590   -0.8420    0.0000 C   0  0
   48.1590   -1.6670    0.0000 C   0  0
   47.4440   -2.0800    0.0000 C   0  0
   46.7300   -1.6670    0.0000 C   0  0
   46.0150   -2.0800    0.0000 C   0  0
   45.3010   -1.6670    0.0000 C   0  0
   44.5860   -2.0800    0.0000 C   0  0
   43.8720   -1.6670    0.0000 C   0  0
   43.1570   -2.0800    0.0000 C   0  0
   42.4430   -1.6670    0.0000 C   0  0
   41.7280   -2.0800    0.0000 C   0  0
   41.0140   -1.6670    0.0000 C   0  0
   40.2990   -2.0800    0.0000 C   0  0
   40.2990   -2.9050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20103  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10274

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16888

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   34.3180   -2.2200    0.0000 C   0  0
   33.6030   -2.6320    0.0000 C   0  0  2  0  0  0
   32.8890   -2.2200    0.0000 C   0  0
   35.0320   -2.6320    0.0000 O   0  0
   32.1740   -2.6320    0.0000 O   0  0
   33.6030   -3.4580    0.0000 O   0  0
   30.0310   -2.2200    0.0000 C   0  0
   29.3160   -1.8080    0.0000 C   0  0  1  0  0  0
   28.6020   -2.2200    0.0000 C   0  0
   30.7450   -1.8080    0.0000 O   0  0
   27.8870   -1.8080    0.0000 O   0  0
   29.3160   -0.9820    0.0000 O   0  0
   31.4600   -2.2200    0.0000 P   0  0
   31.0470   -2.9340    0.0000 O   0  0
   31.8720   -1.5060    0.0000 O   0  0
   37.1760   -2.2200    0.0000 C   0  0
   37.8900   -1.8080    0.0000 C   0  0  1  0  0  0
   38.6040   -2.2200    0.0000 C   0  0
   36.4610   -1.8080    0.0000 O   0  0
   39.3190   -1.8080    0.0000 O   0  0
   37.8900   -0.9820    0.0000 O   0  0
   35.7470   -2.2200    0.0000 P   0  0
   35.3340   -1.5060    0.0000 O   0  0
   36.1590   -2.9340    0.0000 O   0  0
   30.7450   -6.7580    0.0000 C   0  0
   30.7450   -5.9320    0.0000 C   0  0
   30.0310   -5.5200    0.0000 C   0  0
   30.0310   -4.6950    0.0000 C   0  0
   29.3160   -4.2820    0.0000 C   0  0
   29.3160   -3.4580    0.0000 C   0  0
   28.6020   -3.0450    0.0000 C   0  0
   27.8870   -3.4580    0.0000 C   0  0
   27.8870   -4.2820    0.0000 C   0  0
   27.1730   -4.6950    0.0000 C   0  0
   26.4580   -4.2820    0.0000 C   0  0
   25.7440   -4.6950    0.0000 C   0  0
   25.0300   -4.2820    0.0000 C   0  0
   25.0300   -3.4580    0.0000 C   0  0
   24.3150   -3.0450    0.0000 C   0  0
   24.3150   -2.2200    0.0000 C   0  0
   25.0300   -1.8080    0.0000 C   0  0
   25.7440   -2.2200    0.0000 C   0  0
   26.4580   -1.8080    0.0000 C   0  0
   27.1730   -2.2200    0.0000 C   0  0
   27.1730   -3.0450    0.0000 O   0  0
   30.0310    2.7300    0.0000 C   0  0
   30.0310    1.9050    0.0000 C   0  0
   29.3160    1.4920    0.0000 C   0  0
   28.6020    1.9050    0.0000 C   0  0
   27.8870    1.4920    0.0000 C   0  0
   27.1730    1.9050    0.0000 C   0  0
   27.1730    2.7300    0.0000 C   0  0
   27.8870    3.1420    0.0000 C   0  0
   27.8870    3.9680    0.0000 C   0  0
   28.6020    4.3800    0.0000 C   0  0
   29.3160    3.9680    0.0000 C   0  0
   30.0310    4.3800    0.0000 C   0  0
   30.7450    3.9680    0.0000 C   0  0
   30.7450    3.1420    0.0000 C   0  0
   31.4600    2.7300    0.0000 C   0  0
   31.4600    1.9050    0.0000 C   0  0
   30.7450    1.4920    0.0000 C   0  0
   30.7450    0.6680    0.0000 C   0  0
   30.0310    0.2550    0.0000 C   0  0
   30.0310   -0.5700    0.0000 C   0  0
   30.7450   -0.9820    0.0000 O   0  0
   35.7470    5.2050    0.0000 C   0  0
   36.4610    5.6180    0.0000 C   0  0
   37.1760    5.2050    0.0000 C   0  0
   37.8900    5.6180    0.0000 C   0  0
   38.6040    5.2050    0.0000 C   0  0
   39.3190    5.6180    0.0000 C   0  0
   40.0330    5.2050    0.0000 C   0  0
   40.7480    5.6180    0.0000 C   0  0
   41.4620    5.2050    0.0000 C   0  0
   41.4620    4.3800    0.0000 C   0  0
   40.7480    3.9680    0.0000 C   0  0
   40.7480    3.1420    0.0000 C   0  0
   40.0330    2.7300    0.0000 C   0  0
   40.0330    1.9050    0.0000 C   0  0
   39.3190    1.4920    0.0000 C   0  0
   39.3190    0.6680    0.0000 C   0  0
   38.6040    0.2550    0.0000 C   0  0
   38.6040   -0.5700    0.0000 C   0  0
   39.3190   -0.9820    0.0000 O   0  0
   43.6060    3.1420    0.0000 C   0  0
   44.3200    2.7300    0.0000 C   0  0
   44.3200    1.9050    0.0000 C   0  0
   45.0350    1.4920    0.0000 C   0  0
   45.0350    0.6680    0.0000 C   0  0
   45.7490    0.2550    0.0000 C   0  0
   45.7490   -0.5700    0.0000 C   0  0
   46.4640   -0.9820    0.0000 C   0  0
   46.4640   -1.8080    0.0000 C   0  0
   45.7490   -2.2200    0.0000 C   0  0
   45.0350   -1.8080    0.0000 C   0  0
   44.3200   -2.2200    0.0000 C   0  0
   43.6060   -1.8080    0.0000 C   0  0
   42.8910   -2.2200    0.0000 C   0  0
   42.1770   -1.8080    0.0000 C   0  0
   41.4620   -2.2200    0.0000 C   0  0
   40.7480   -1.8080    0.0000 C   0  0
   40.0330   -2.2200    0.0000 C   0  0
   40.0330   -3.0450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20103  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10275

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16889

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   34.9390  -11.1820    0.0000 C   0  0
   34.2240  -11.5950    0.0000 C   0  0  2  0  0  0
   33.5100  -11.1820    0.0000 C   0  0
   35.6530  -11.5950    0.0000 O   0  0
   32.7950  -11.5950    0.0000 O   0  0
   34.2240  -12.4200    0.0000 O   0  0
   30.6520  -11.1820    0.0000 C   0  0
   29.9370  -10.7700    0.0000 C   0  0  1  0  0  0
   29.2230  -11.1820    0.0000 C   0  0
   31.3660  -10.7700    0.0000 O   0  0
   28.5080  -10.7700    0.0000 O   0  0
   29.9370   -9.9450    0.0000 O   0  0
   32.0810  -11.1820    0.0000 P   0  0
   31.6680  -11.8970    0.0000 O   0  0
   32.4930  -10.4680    0.0000 O   0  0
   37.7960  -11.1820    0.0000 C   0  0
   38.5110  -10.7700    0.0000 C   0  0  1  0  0  0
   38.5110   -9.9450    0.0000 C   0  0
   37.0820  -10.7700    0.0000 O   0  0
   37.7960   -9.5320    0.0000 O   0  0
   39.2260  -11.1820    0.0000 O   0  0
   36.3680  -11.1820    0.0000 P   0  0
   35.9550  -10.4680    0.0000 O   0  0
   36.7800  -11.8970    0.0000 O   0  0
   31.3660  -15.7200    0.0000 C   0  0
   31.3660  -14.8950    0.0000 C   0  0
   30.6520  -14.4820    0.0000 C   0  0
   30.6520  -13.6570    0.0000 C   0  0
   29.9370  -13.2450    0.0000 C   0  0
   29.9370  -12.4200    0.0000 C   0  0
   29.2230  -12.0070    0.0000 C   0  0
   28.5080  -12.4200    0.0000 C   0  0
   28.5080  -13.2450    0.0000 C   0  0
   27.7940  -13.6570    0.0000 C   0  0
   27.0800  -13.2450    0.0000 C   0  0
   26.3650  -13.6570    0.0000 C   0  0
   25.6500  -13.2450    0.0000 C   0  0
   25.6500  -12.4200    0.0000 C   0  0
   24.9360  -12.0070    0.0000 C   0  0
   24.9360  -11.1820    0.0000 C   0  0
   25.6500  -10.7700    0.0000 C   0  0
   26.3650  -11.1820    0.0000 C   0  0
   27.0800  -10.7700    0.0000 C   0  0
   27.7940  -11.1820    0.0000 C   0  0
   27.7940  -12.0070    0.0000 O   0  0
   30.6520   -6.2320    0.0000 C   0  0
   30.6520   -7.0570    0.0000 C   0  0
   29.9370   -7.4700    0.0000 C   0  0
   29.2230   -7.0570    0.0000 C   0  0
   28.5080   -7.4700    0.0000 C   0  0
   27.7940   -7.0570    0.0000 C   0  0
   27.7940   -6.2320    0.0000 C   0  0
   28.5080   -5.8200    0.0000 C   0  0
   28.5080   -4.9950    0.0000 C   0  0
   29.2230   -4.5820    0.0000 C   0  0
   29.9370   -4.9950    0.0000 C   0  0
   30.6520   -4.5820    0.0000 C   0  0
   31.3660   -4.9950    0.0000 C   0  0
   31.3660   -5.8200    0.0000 C   0  0
   32.0810   -6.2320    0.0000 C   0  0
   32.0810   -7.0570    0.0000 C   0  0
   31.3660   -7.4700    0.0000 C   0  0
   31.3660   -8.2950    0.0000 C   0  0
   30.6520   -8.7070    0.0000 C   0  0
   30.6520   -9.5320    0.0000 C   0  0
   31.3660   -9.9450    0.0000 O   0  0
   33.5100   -7.0570    0.0000 C   0  0
   33.5100   -6.2320    0.0000 C   0  0
   32.7950   -5.8200    0.0000 C   0  0
   32.7950   -4.9950    0.0000 C   0  0
   32.0810   -4.5820    0.0000 C   0  0
   32.0810   -3.7570    0.0000 C   0  0
   32.7950   -3.3450    0.0000 C   0  0
   33.5100   -3.7570    0.0000 C   0  0
   34.2240   -3.3450    0.0000 C   0  0
   34.9390   -3.7570    0.0000 C   0  0
   34.9390   -4.5820    0.0000 C   0  0
   35.6530   -4.9950    0.0000 C   0  0
   35.6530   -5.8200    0.0000 C   0  0
   36.3680   -6.2320    0.0000 C   0  0
   36.3680   -7.0570    0.0000 C   0  0
   37.0820   -7.4700    0.0000 C   0  0
   37.0820   -8.2950    0.0000 C   0  0
   37.7960   -8.7070    0.0000 C   0  0
   38.5110   -8.2950    0.0000 O   0  0
   50.6570  -11.1820    0.0000 C   0  0
   49.9430  -10.7700    0.0000 C   0  0
   49.2280  -11.1820    0.0000 C   0  0
   48.5140  -10.7700    0.0000 C   0  0
   47.7990  -11.1820    0.0000 C   0  0
   47.0850  -10.7700    0.0000 C   0  0
   46.3700  -11.1820    0.0000 C   0  0
   45.6560  -10.7700    0.0000 C   0  0
   44.9410  -11.1820    0.0000 C   0  0
   44.2270  -10.7700    0.0000 C   0  0
   43.5120  -11.1820    0.0000 C   0  0
   42.7980  -10.7700    0.0000 C   0  0
   42.0830  -11.1820    0.0000 C   0  0
   41.3690  -10.7700    0.0000 C   0  0
   40.6540  -11.1820    0.0000 C   0  0
   39.9400  -10.7700    0.0000 C   0  0
   39.9400   -9.9450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21101  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10276

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16890

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   19.7380   -0.1960    0.0000 C   0  0
   19.0240    0.2160    0.0000 C   0  0  1  0  0  0
   18.3090   -0.1960    0.0000 C   0  0
   20.4520    0.2160    0.0000 O   0  0
   17.5950    0.2160    0.0000 O   0  0
   19.0240    1.0420    0.0000 O   0  0
   15.4510   -0.1960    0.0000 C   0  0
   14.7370   -0.6080    0.0000 C   0  0  1  0  0  0
   14.7370   -1.4340    0.0000 C   0  0
   16.1660   -0.6080    0.0000 O   0  0
   15.4510   -1.8460    0.0000 O   0  0
   14.0220   -0.1960    0.0000 O   0  0
   16.8800   -0.1960    0.0000 P   0  0
   17.2930   -0.9100    0.0000 O   0  0
   16.4680    0.5180    0.0000 O   0  0
   22.5960   -0.1960    0.0000 C   0  0
   23.3100   -0.6080    0.0000 C   0  0  1  0  0  0
   23.3100   -1.4340    0.0000 C   0  0
   21.8810   -0.6080    0.0000 O   0  0
   24.0250   -1.8460    0.0000 O   0  0
   24.0250   -0.1960    0.0000 O   0  0
   21.1670   -0.1960    0.0000 P   0  0
   21.5790    0.5180    0.0000 O   0  0
   20.7540   -0.9100    0.0000 O   0  0
   18.3090   -4.3210    0.0000 C   0  0
   17.5950   -3.9080    0.0000 C   0  0
   17.5950   -3.0840    0.0000 C   0  0
   18.3090   -2.6710    0.0000 C   0  0
   18.3090   -1.8460    0.0000 C   0  0
   19.0240   -1.4340    0.0000 C   0  0
   19.7380   -1.8460    0.0000 C   0  0
   19.7380   -2.6710    0.0000 C   0  0
   20.4520   -3.0840    0.0000 C   0  0
   20.4520   -3.9080    0.0000 C   0  0
   19.7380   -4.3210    0.0000 C   0  0
   19.7380   -5.1460    0.0000 C   0  0
   19.0240   -5.5580    0.0000 C   0  0
   18.3090   -5.1460    0.0000 C   0  0
   17.5950   -5.5580    0.0000 C   0  0
   16.8800   -5.1460    0.0000 C   0  0
   16.8800   -4.3210    0.0000 C   0  0
   16.1660   -3.9080    0.0000 C   0  0
   16.1660   -3.0840    0.0000 C   0  0
   15.4510   -2.6710    0.0000 C   0  0
   14.7370   -3.0840    0.0000 O   0  0
   28.3120   -4.3210    0.0000 C   0  0
   28.3120   -5.1460    0.0000 C   0  0
   29.0260   -5.5580    0.0000 C   0  0
   29.0260   -6.3840    0.0000 C   0  0
   29.7410   -6.7960    0.0000 C   0  0
   29.7410   -7.6210    0.0000 C   0  0
   29.0260   -8.0340    0.0000 C   0  0
   28.3120   -7.6210    0.0000 C   0  0
   27.5970   -8.0340    0.0000 C   0  0
   26.8830   -7.6210    0.0000 C   0  0
   26.8830   -6.7960    0.0000 C   0  0
   26.1680   -6.3840    0.0000 C   0  0
   26.1680   -5.5580    0.0000 C   0  0
   25.4540   -5.1460    0.0000 C   0  0
   25.4540   -4.3210    0.0000 C   0  0
   24.7390   -3.9080    0.0000 C   0  0
   24.7390   -3.0840    0.0000 C   0  0
   24.0250   -2.6710    0.0000 C   0  0
   23.3100   -3.0840    0.0000 O   0  0
   35.4560   -0.1960    0.0000 C   0  0
   34.7420   -0.6080    0.0000 C   0  0
   34.0270   -0.1960    0.0000 C   0  0
   33.3130   -0.6080    0.0000 C   0  0
   32.5980   -0.1960    0.0000 C   0  0
   31.8840   -0.6080    0.0000 C   0  0
   31.1700   -0.1960    0.0000 C   0  0
   30.4550   -0.6080    0.0000 C   0  0
   29.7410   -0.1960    0.0000 C   0  0
   29.0260   -0.6080    0.0000 C   0  0
   28.3120   -0.1960    0.0000 C   0  0
   27.5970   -0.6080    0.0000 C   0  0
   26.8830   -0.1960    0.0000 C   0  0
   26.1680   -0.6080    0.0000 C   0  0
   25.4540   -0.1960    0.0000 C   0  0
   24.7390   -0.6080    0.0000 C   0  0
   24.7390   -1.4340    0.0000 O   0  0
   11.1640   -2.6710    0.0000 C   0  0
   10.4500   -3.0840    0.0000 C   0  0
   10.4500   -3.9080    0.0000 C   0  0
    9.7350   -4.3210    0.0000 C   0  0
    9.0210   -3.9080    0.0000 C   0  0
    8.3060   -4.3210    0.0000 C   0  0
    7.5920   -3.9080    0.0000 C   0  0
    7.5920   -3.0840    0.0000 C   0  0
    6.8780   -2.6710    0.0000 C   0  0
    6.8780   -1.8460    0.0000 C   0  0
    7.5920   -1.4340    0.0000 C   0  0
    7.5920   -0.6080    0.0000 C   0  0
    8.3060   -0.1960    0.0000 C   0  0
    9.0210   -0.6080    0.0000 C   0  0
    9.7350   -0.1960    0.0000 C   0  0
   10.4500   -0.6080    0.0000 C   0  0
   11.1640   -0.1960    0.0000 C   0  0
   11.8790   -0.6080    0.0000 C   0  0
   12.5930   -0.1960    0.0000 C   0  0
   13.3080   -0.6080    0.0000 C   0  0
   13.3080   -1.4340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  1
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12101  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  6
 18 20  1  0
 19 22  1  0
 20 63  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10277

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16891

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   36.5560   -0.6930    0.0000 C   0  0
   35.8420   -1.1050    0.0000 C   0  0  2  0  0  0
   35.1280   -0.6930    0.0000 C   0  0
   37.2710   -1.1050    0.0000 O   0  0
   34.4130   -1.1050    0.0000 O   0  0
   35.8420   -1.9300    0.0000 O   0  0
   32.2700   -0.6930    0.0000 C   0  0
   31.5550   -0.2800    0.0000 C   0  0  1  0  0  0
   31.5550    0.5450    0.0000 C   0  0
   32.9840   -0.2800    0.0000 O   0  0
   32.2700    0.9570    0.0000 O   0  0
   30.8410   -0.6930    0.0000 O   0  0
   33.6990   -0.6930    0.0000 P   0  0
   33.2860   -1.4070    0.0000 O   0  0
   34.1110    0.0220    0.0000 O   0  0
   39.4140   -0.6930    0.0000 C   0  0
   40.1290   -0.2800    0.0000 C   0  0  1  0  0  0
   40.8430   -0.6930    0.0000 C   0  0
   38.7000   -0.2800    0.0000 O   0  0
   41.5580   -0.2800    0.0000 O   0  0
   40.1290    0.5450    0.0000 O   0  0
   37.9850   -0.6930    0.0000 P   0  0
   37.5730    0.0220    0.0000 O   0  0
   38.3980   -1.4070    0.0000 O   0  0
   31.5550    4.6700    0.0000 C   0  0
   31.5550    5.4950    0.0000 C   0  0
   30.8410    5.9070    0.0000 C   0  0
   30.8410    6.7320    0.0000 C   0  0
   31.5550    7.1450    0.0000 C   0  0
   31.5550    7.9700    0.0000 C   0  0
   32.2700    8.3820    0.0000 C   0  0
   32.9840    7.9700    0.0000 C   0  0
   33.6990    8.3820    0.0000 C   0  0
   34.4130    7.9700    0.0000 C   0  0
   34.4130    7.1450    0.0000 C   0  0
   35.1280    6.7320    0.0000 C   0  0
   35.1280    5.9070    0.0000 C   0  0
   34.4130    5.4950    0.0000 C   0  0
   34.4130    4.6700    0.0000 C   0  0
   33.6990    4.2570    0.0000 C   0  0
   33.6990    3.4320    0.0000 C   0  0
   32.9840    3.0200    0.0000 C   0  0
   32.9840    2.1950    0.0000 C   0  0
   32.2700    1.7820    0.0000 C   0  0
   31.5550    2.1950    0.0000 O   0  0
   26.5540   -3.1680    0.0000 C   0  0
   25.8390   -2.7550    0.0000 C   0  0
   25.1250   -3.1680    0.0000 C   0  0
   24.4100   -2.7550    0.0000 C   0  0
   23.6960   -3.1680    0.0000 C   0  0
   22.9820   -2.7550    0.0000 C   0  0
   22.9820   -1.9300    0.0000 C   0  0
   23.6960   -1.5180    0.0000 C   0  0
   23.6960   -0.6930    0.0000 C   0  0
   24.4100   -0.2800    0.0000 C   0  0
   25.1250   -0.6930    0.0000 C   0  0
   25.8390   -0.2800    0.0000 C   0  0
   26.5540   -0.6930    0.0000 C   0  0
   27.2680   -0.2800    0.0000 C   0  0
   27.9830   -0.6930    0.0000 C   0  0
   28.6970   -0.2800    0.0000 C   0  0
   29.4120   -0.6930    0.0000 C   0  0
   30.1260   -0.2800    0.0000 C   0  0
   30.1260    0.5450    0.0000 O   0  0
   40.1290    5.4950    0.0000 C   0  0
   40.8430    5.9070    0.0000 C   0  0
   40.8430    6.7320    0.0000 C   0  0
   41.5580    7.1450    0.0000 C   0  0
   41.5580    7.9700    0.0000 C   0  0
   42.2720    8.3820    0.0000 C   0  0
   42.9870    7.9700    0.0000 C   0  0
   42.9870    7.1450    0.0000 C   0  0
   43.7010    6.7320    0.0000 C   0  0
   43.7010    5.9070    0.0000 C   0  0
   42.9870    5.4950    0.0000 C   0  0
   42.9870    4.6700    0.0000 C   0  0
   42.2720    4.2570    0.0000 C   0  0
   42.2720    3.4320    0.0000 C   0  0
   41.5580    3.0200    0.0000 C   0  0
   41.5580    2.1950    0.0000 C   0  0
   40.8430    1.7820    0.0000 C   0  0
   40.8430    0.9570    0.0000 C   0  0
   41.5580    0.5450    0.0000 O   0  0
   45.8450    2.1950    0.0000 C   0  0
   46.5590    1.7820    0.0000 C   0  0
   47.2740    2.1950    0.0000 C   0  0
   47.9880    1.7820    0.0000 C   0  0
   48.7020    2.1950    0.0000 C   0  0
   49.4170    1.7820    0.0000 C   0  0
   49.4170    0.9570    0.0000 C   0  0
   48.7020    0.5450    0.0000 C   0  0
   48.7020   -0.2800    0.0000 C   0  0
   47.9880   -0.6930    0.0000 C   0  0
   47.2740   -0.2800    0.0000 C   0  0
   46.5590   -0.6930    0.0000 C   0  0
   45.8450   -0.2800    0.0000 C   0  0
   45.1300   -0.6930    0.0000 C   0  0
   44.4160   -0.2800    0.0000 C   0  0
   43.7010   -0.6930    0.0000 C   0  0
   42.9870   -0.2800    0.0000 C   0  0
   42.2720   -0.6930    0.0000 C   0  0
   42.2720   -1.5180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 63  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20101  1  0
 21 82  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10278

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16892

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   20.0220  -15.8820    0.0000 C   0  0
   19.3070  -16.2940    0.0000 C   0  0  2  0  0  0
   18.5930  -15.8820    0.0000 C   0  0
   20.7360  -16.2940    0.0000 O   0  0
   17.8780  -16.2940    0.0000 O   0  0
   19.3070  -17.1190    0.0000 O   0  0
   15.7350  -15.8820    0.0000 C   0  0
   15.0200  -15.4690    0.0000 C   0  0  1  0  0  0
   15.0200  -14.6440    0.0000 C   0  0
   16.4490  -15.4690    0.0000 O   0  0
   15.7350  -14.2320    0.0000 O   0  0
   14.3060  -15.8820    0.0000 O   0  0
   17.1640  -15.8820    0.0000 P   0  0
   17.5760  -15.1670    0.0000 O   0  0
   16.7510  -16.5960    0.0000 O   0  0
   22.8800  -15.8820    0.0000 C   0  0
   23.5940  -15.4690    0.0000 C   0  0  1  0  0  0
   24.3090  -15.8820    0.0000 C   0  0
   22.1650  -15.4690    0.0000 O   0  0
   25.0230  -15.4690    0.0000 O   0  0
   23.5940  -14.6440    0.0000 O   0  0
   21.4510  -15.8820    0.0000 P   0  0
   21.8630  -16.5960    0.0000 O   0  0
   21.0380  -15.1670    0.0000 O   0  0
   15.0200  -10.5190    0.0000 C   0  0
   15.0200   -9.6940    0.0000 C   0  0
   14.3060   -9.2820    0.0000 C   0  0
   14.3060   -8.4560    0.0000 C   0  0
   15.0200   -8.0440    0.0000 C   0  0
   15.0200   -7.2190    0.0000 C   0  0
   15.7350   -6.8060    0.0000 C   0  0
   16.4490   -7.2190    0.0000 C   0  0
   17.1640   -6.8060    0.0000 C   0  0
   17.8780   -7.2190    0.0000 C   0  0
   17.8780   -8.0440    0.0000 C   0  0
   18.5930   -8.4560    0.0000 C   0  0
   18.5930   -9.2820    0.0000 C   0  0
   17.8780   -9.6940    0.0000 C   0  0
   17.8780  -10.5190    0.0000 C   0  0
   17.1640  -10.9320    0.0000 C   0  0
   17.1640  -11.7560    0.0000 C   0  0
   16.4490  -12.1690    0.0000 C   0  0
   16.4490  -12.9940    0.0000 C   0  0
   15.7350  -13.4060    0.0000 C   0  0
   15.0200  -12.9940    0.0000 O   0  0
   23.5940   -9.6940    0.0000 C   0  0
   24.3090   -9.2820    0.0000 C   0  0
   24.3090   -8.4560    0.0000 C   0  0
   25.0230   -8.0440    0.0000 C   0  0
   25.0230   -7.2190    0.0000 C   0  0
   25.7380   -6.8060    0.0000 C   0  0
   26.4520   -7.2190    0.0000 C   0  0
   26.4520   -8.0440    0.0000 C   0  0
   27.1660   -8.4560    0.0000 C   0  0
   27.1660   -9.2820    0.0000 C   0  0
   26.4520   -9.6940    0.0000 C   0  0
   26.4520  -10.5190    0.0000 C   0  0
   25.7380  -10.9320    0.0000 C   0  0
   25.7380  -11.7560    0.0000 C   0  0
   25.0230  -12.1690    0.0000 C   0  0
   25.0230  -12.9940    0.0000 C   0  0
   24.3090  -13.4060    0.0000 C   0  0
   24.3090  -14.2320    0.0000 C   0  0
   25.0230  -14.6440    0.0000 O   0  0
   29.3100  -12.9940    0.0000 C   0  0
   30.0240  -13.4060    0.0000 C   0  0
   30.7390  -12.9940    0.0000 C   0  0
   31.4530  -13.4060    0.0000 C   0  0
   32.1680  -12.9940    0.0000 C   0  0
   32.8820  -13.4060    0.0000 C   0  0
   32.8820  -14.2320    0.0000 C   0  0
   32.1680  -14.6440    0.0000 C   0  0
   32.1680  -15.4690    0.0000 C   0  0
   31.4530  -15.8820    0.0000 C   0  0
   30.7390  -15.4690    0.0000 C   0  0
   30.0240  -15.8820    0.0000 C   0  0
   29.3100  -15.4690    0.0000 C   0  0
   28.5960  -15.8820    0.0000 C   0  0
   27.8810  -15.4690    0.0000 C   0  0
   27.1660  -15.8820    0.0000 C   0  0
   26.4520  -15.4690    0.0000 C   0  0
   25.7380  -15.8820    0.0000 C   0  0
   25.7380  -16.7060    0.0000 O   0  0
    8.5900  -20.8320    0.0000 C   0  0
    7.8760  -20.4190    0.0000 C   0  0
    7.8760  -19.5940    0.0000 C   0  0
    7.1610  -19.1820    0.0000 C   0  0
    7.1610  -18.3560    0.0000 C   0  0
    6.4470  -17.9440    0.0000 C   0  0
    6.4470  -17.1190    0.0000 C   0  0
    5.7320  -16.7060    0.0000 C   0  0
    5.7320  -15.8820    0.0000 C   0  0
    6.4470  -15.4690    0.0000 C   0  0
    7.1610  -15.8820    0.0000 C   0  0
    7.8760  -15.4690    0.0000 C   0  0
    8.5900  -15.8820    0.0000 C   0  0
    9.3050  -15.4690    0.0000 C   0  0
   10.0190  -15.8820    0.0000 C   0  0
   10.7340  -15.4690    0.0000 C   0  0
   11.4480  -15.8820    0.0000 C   0  0
   12.1630  -15.4690    0.0000 C   0  0
   12.8770  -15.8820    0.0000 C   0  0
   13.5920  -15.4690    0.0000 C   0  0
   13.5920  -14.6440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 82  1  0
 21 63  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10279

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16893

> <Molecular_Formula>
C85H148O17P2

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1503.019179

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   20.1030  -15.9150    0.0000 C   0  0
   19.3880  -16.3270    0.0000 C   0  0  2  0  0  0
   18.6740  -15.9150    0.0000 C   0  0
   20.8170  -16.3270    0.0000 O   0  0
   17.9590  -16.3270    0.0000 O   0  0
   19.3880  -17.1520    0.0000 O   0  0
   15.8160  -15.9150    0.0000 C   0  0
   15.1020  -15.5020    0.0000 C   0  0  1  0  0  0
   15.1020  -14.6770    0.0000 C   0  0
   16.5300  -15.5020    0.0000 O   0  0
   15.8160  -14.2650    0.0000 O   0  0
   14.3870  -15.9150    0.0000 O   0  0
   17.2450  -15.9150    0.0000 P   0  0
   17.6570  -15.2000    0.0000 O   0  0
   16.8320  -16.6290    0.0000 O   0  0
   22.9610  -15.9150    0.0000 C   0  0
   23.6750  -15.5020    0.0000 C   0  0  1  0  0  0
   24.3900  -15.9150    0.0000 C   0  0
   22.2460  -15.5020    0.0000 O   0  0
   25.1040  -15.5020    0.0000 O   0  0
   23.6750  -14.6770    0.0000 O   0  0
   21.5320  -15.9150    0.0000 P   0  0
   21.9440  -16.6290    0.0000 O   0  0
   21.1190  -15.2000    0.0000 O   0  0
   15.1020  -10.5520    0.0000 C   0  0
   15.1020   -9.7270    0.0000 C   0  0
   14.3870   -9.3150    0.0000 C   0  0
   14.3870   -8.4900    0.0000 C   0  0
   15.1020   -8.0770    0.0000 C   0  0
   15.1020   -7.2520    0.0000 C   0  0
   15.8160   -6.8400    0.0000 C   0  0
   16.5300   -7.2520    0.0000 C   0  0
   17.2450   -6.8400    0.0000 C   0  0
   17.9590   -7.2520    0.0000 C   0  0
   17.9590   -8.0770    0.0000 C   0  0
   18.6740   -8.4900    0.0000 C   0  0
   18.6740   -9.3150    0.0000 C   0  0
   17.9590   -9.7270    0.0000 C   0  0
   17.9590  -10.5520    0.0000 C   0  0
   17.2450  -10.9650    0.0000 C   0  0
   17.2450  -11.7900    0.0000 C   0  0
   16.5300  -12.2020    0.0000 C   0  0
   16.5300  -13.0270    0.0000 C   0  0
   15.8160  -13.4400    0.0000 C   0  0
   15.1020  -13.0270    0.0000 O   0  0
   23.6750   -9.7270    0.0000 C   0  0
   24.3900   -9.3150    0.0000 C   0  0
   24.3900   -8.4900    0.0000 C   0  0
   25.1040   -8.0770    0.0000 C   0  0
   25.1040   -7.2520    0.0000 C   0  0
   25.8180   -6.8400    0.0000 C   0  0
   26.5330   -7.2520    0.0000 C   0  0
   26.5330   -8.0770    0.0000 C   0  0
   27.2480   -8.4900    0.0000 C   0  0
   27.2480   -9.3150    0.0000 C   0  0
   26.5330   -9.7270    0.0000 C   0  0
   26.5330  -10.5520    0.0000 C   0  0
   25.8180  -10.9650    0.0000 C   0  0
   25.8180  -11.7900    0.0000 C   0  0
   25.1040  -12.2020    0.0000 C   0  0
   25.1040  -13.0270    0.0000 C   0  0
   24.3900  -13.4400    0.0000 C   0  0
   24.3900  -14.2650    0.0000 C   0  0
   25.1040  -14.6770    0.0000 O   0  0
   29.3910  -13.0270    0.0000 C   0  0
   30.1050  -13.4400    0.0000 C   0  0
   30.8200  -13.0270    0.0000 C   0  0
   31.5340  -13.4400    0.0000 C   0  0
   32.2490  -13.0270    0.0000 C   0  0
   32.9630  -13.4400    0.0000 C   0  0
   32.9630  -14.2650    0.0000 C   0  0
   32.2490  -14.6770    0.0000 C   0  0
   32.2490  -15.5020    0.0000 C   0  0
   31.5340  -15.9150    0.0000 C   0  0
   30.8200  -15.5020    0.0000 C   0  0
   30.1050  -15.9150    0.0000 C   0  0
   29.3910  -15.5020    0.0000 C   0  0
   28.6760  -15.9150    0.0000 C   0  0
   27.9620  -15.5020    0.0000 C   0  0
   27.2480  -15.9150    0.0000 C   0  0
   26.5330  -15.5020    0.0000 C   0  0
   25.8180  -15.9150    0.0000 C   0  0
   25.8180  -16.7400    0.0000 O   0  0
    8.6710  -18.3900    0.0000 C   0  0
    7.9570  -17.9770    0.0000 C   0  0
    7.2420  -18.3900    0.0000 C   0  0
    6.5280  -17.9770    0.0000 C   0  0
    5.8130  -18.3900    0.0000 C   0  0
    5.0990  -17.9770    0.0000 C   0  0
    5.0990  -17.1520    0.0000 C   0  0
    5.8130  -16.7400    0.0000 C   0  0
    5.8130  -15.9150    0.0000 C   0  0
    6.5280  -15.5020    0.0000 C   0  0
    7.2420  -15.9150    0.0000 C   0  0
    7.9570  -15.5020    0.0000 C   0  0
    8.6710  -15.9150    0.0000 C   0  0
    9.3860  -15.5020    0.0000 C   0  0
   10.1000  -15.9150    0.0000 C   0  0
   10.8150  -15.5020    0.0000 C   0  0
   11.5290  -15.9150    0.0000 C   0  0
   12.2440  -15.5020    0.0000 C   0  0
   12.9580  -15.9150    0.0000 C   0  0
   13.6720  -15.5020    0.0000 C   0  0
   13.6720  -14.6770    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 82  1  0
 21 63  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10280

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16894

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   38.9170   -3.4260    0.0000 C   0  0
   38.2030   -3.8380    0.0000 C   0  0  2  0  0  0
   37.4880   -3.4260    0.0000 C   0  0
   39.6320   -3.8380    0.0000 O   0  0
   36.7740   -3.8380    0.0000 O   0  0
   38.2030   -4.6630    0.0000 O   0  0
   34.6300   -3.4260    0.0000 C   0  0
   33.9160   -3.0130    0.0000 C   0  0  1  0  0  0
   33.2010   -3.4260    0.0000 C   0  0
   35.3450   -3.0130    0.0000 O   0  0
   32.4870   -3.0130    0.0000 O   0  0
   33.9160   -2.1880    0.0000 O   0  0
   36.0590   -3.4260    0.0000 P   0  0
   35.6470   -4.1400    0.0000 O   0  0
   36.4720   -2.7110    0.0000 O   0  0
   41.7750   -3.4260    0.0000 C   0  0
   42.4900   -3.0130    0.0000 C   0  0  1  0  0  0
   43.2040   -3.4260    0.0000 C   0  0
   41.0610   -3.0130    0.0000 O   0  0
   43.9180   -3.0130    0.0000 O   0  0
   42.4900   -2.1880    0.0000 O   0  0
   40.3460   -3.4260    0.0000 P   0  0
   39.9340   -2.7110    0.0000 O   0  0
   40.7590   -4.1400    0.0000 O   0  0
   29.6290   -5.4880    0.0000 C   0  0
   28.9150   -5.9010    0.0000 C   0  0
   28.9150   -6.7260    0.0000 C   0  0
   28.2000   -7.1380    0.0000 C   0  0
   27.4860   -6.7260    0.0000 C   0  0
   26.7710   -7.1380    0.0000 C   0  0
   26.0570   -6.7260    0.0000 C   0  0
   26.0570   -5.9010    0.0000 C   0  0
   25.3420   -5.4880    0.0000 C   0  0
   25.3420   -4.6630    0.0000 C   0  0
   26.0570   -4.2510    0.0000 C   0  0
   26.0570   -3.4260    0.0000 C   0  0
   26.7710   -3.0130    0.0000 C   0  0
   27.4860   -3.4260    0.0000 C   0  0
   28.2000   -3.0130    0.0000 C   0  0
   28.9150   -3.4260    0.0000 C   0  0
   29.6290   -3.0130    0.0000 C   0  0
   30.3440   -3.4260    0.0000 C   0  0
   31.0580   -3.0130    0.0000 C   0  0
   31.7720   -3.4260    0.0000 C   0  0
   31.7720   -4.2510    0.0000 O   0  0
   42.4900    2.7620    0.0000 C   0  0
   43.2040    3.1740    0.0000 C   0  0
   43.2040    3.9990    0.0000 C   0  0
   43.9180    4.4120    0.0000 C   0  0
   43.9180    5.2370    0.0000 C   0  0
   44.6330    5.6490    0.0000 C   0  0
   45.3470    5.2370    0.0000 C   0  0
   45.3470    4.4120    0.0000 C   0  0
   46.0620    3.9990    0.0000 C   0  0
   46.0620    3.1740    0.0000 C   0  0
   45.3470    2.7620    0.0000 C   0  0
   45.3470    1.9370    0.0000 C   0  0
   44.6330    1.5240    0.0000 C   0  0
   44.6330    0.6990    0.0000 C   0  0
   43.9180    0.2870    0.0000 C   0  0
   43.9180   -0.5380    0.0000 C   0  0
   43.2040   -0.9510    0.0000 C   0  0
   43.2040   -1.7760    0.0000 C   0  0
   43.9180   -2.1880    0.0000 O   0  0
   48.2050   -0.5380    0.0000 C   0  0
   48.9200   -0.9510    0.0000 C   0  0
   49.6340   -0.5380    0.0000 C   0  0
   50.3490   -0.9510    0.0000 C   0  0
   51.0630   -0.5380    0.0000 C   0  0
   51.7780   -0.9510    0.0000 C   0  0
   51.7780   -1.7760    0.0000 C   0  0
   51.0630   -2.1880    0.0000 C   0  0
   51.0630   -3.0130    0.0000 C   0  0
   50.3490   -3.4260    0.0000 C   0  0
   49.6340   -3.0130    0.0000 C   0  0
   48.9200   -3.4260    0.0000 C   0  0
   48.2050   -3.0130    0.0000 C   0  0
   47.4910   -3.4260    0.0000 C   0  0
   46.7760   -3.0130    0.0000 C   0  0
   46.0620   -3.4260    0.0000 C   0  0
   45.3470   -3.0130    0.0000 C   0  0
   44.6330   -3.4260    0.0000 C   0  0
   44.6330   -4.2510    0.0000 O   0  0
   27.4860    1.5240    0.0000 C   0  0
   28.2000    1.9370    0.0000 C   0  0
   28.9150    1.5240    0.0000 C   0  0
   29.6290    1.9370    0.0000 C   0  0
   30.3440    1.5240    0.0000 C   0  0
   31.0580    1.9370    0.0000 C   0  0
   31.7720    1.5240    0.0000 C   0  0
   32.4870    1.9370    0.0000 C   0  0
   32.4870    2.7620    0.0000 C   0  0
   33.2010    3.1740    0.0000 C   0  0
   33.9160    2.7620    0.0000 C   0  0
   34.6300    3.1740    0.0000 C   0  0
   35.3450    2.7620    0.0000 C   0  0
   35.3450    1.9370    0.0000 C   0  0
   36.0590    1.5240    0.0000 C   0  0
   36.0590    0.6990    0.0000 C   0  0
   35.3450    0.2870    0.0000 C   0  0
   35.3450   -0.5380    0.0000 C   0  0
   34.6300   -0.9510    0.0000 C   0  0
   34.6300   -1.7760    0.0000 C   0  0
   35.3450   -2.1880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12103  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 82  1  0
 21 63  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10281

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16895

> <Molecular_Formula>
C85H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1498.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   35.3240   -2.3860    0.0000 C   0  0
   34.6100   -2.7980    0.0000 C   0  0  2  0  0  0
   33.8950   -2.3860    0.0000 C   0  0
   36.0390   -2.7980    0.0000 O   0  0
   33.1810   -2.7980    0.0000 O   0  0
   34.6100   -3.6230    0.0000 O   0  0
   31.0370   -2.3860    0.0000 C   0  0
   30.3230   -1.9730    0.0000 C   0  0  1  0  0  0
   29.6080   -2.3860    0.0000 C   0  0
   31.7520   -1.9730    0.0000 O   0  0
   28.8940   -1.9730    0.0000 O   0  0
   30.3230   -1.1480    0.0000 O   0  0
   32.4660   -2.3860    0.0000 P   0  0
   32.0540   -3.1000    0.0000 O   0  0
   32.8790   -1.6710    0.0000 O   0  0
   38.1820   -2.3860    0.0000 C   0  0
   38.8960   -1.9730    0.0000 C   0  0  1  0  0  0
   39.6110   -2.3860    0.0000 C   0  0
   37.4680   -1.9730    0.0000 O   0  0
   40.3260   -1.9730    0.0000 O   0  0
   38.8960   -1.1480    0.0000 O   0  0
   36.7530   -2.3860    0.0000 P   0  0
   36.3410   -1.6710    0.0000 O   0  0
   37.1660   -3.1000    0.0000 O   0  0
   26.0360   -4.4480    0.0000 C   0  0
   25.3220   -4.8610    0.0000 C   0  0
   25.3220   -5.6860    0.0000 C   0  0
   24.6070   -6.0980    0.0000 C   0  0
   23.8930   -5.6860    0.0000 C   0  0
   23.1780   -6.0980    0.0000 C   0  0
   22.4640   -5.6860    0.0000 C   0  0
   22.4640   -4.8610    0.0000 C   0  0
   21.7490   -4.4480    0.0000 C   0  0
   21.7490   -3.6230    0.0000 C   0  0
   22.4640   -3.2110    0.0000 C   0  0
   22.4640   -2.3860    0.0000 C   0  0
   23.1780   -1.9730    0.0000 C   0  0
   23.8930   -2.3860    0.0000 C   0  0
   24.6070   -1.9730    0.0000 C   0  0
   25.3220   -2.3860    0.0000 C   0  0
   26.0360   -1.9730    0.0000 C   0  0
   26.7500   -2.3860    0.0000 C   0  0
   27.4650   -1.9730    0.0000 C   0  0
   28.1800   -2.3860    0.0000 C   0  0
   28.1800   -3.2110    0.0000 O   0  0
   27.4650    1.3270    0.0000 C   0  0
   26.7500    1.7390    0.0000 C   0  0
   26.0360    1.3270    0.0000 C   0  0
   25.3220    1.7390    0.0000 C   0  0
   24.6070    1.3270    0.0000 C   0  0
   23.8930    1.7390    0.0000 C   0  0
   23.8930    2.5640    0.0000 C   0  0
   24.6070    2.9770    0.0000 C   0  0
   24.6070    3.8020    0.0000 C   0  0
   25.3220    4.2140    0.0000 C   0  0
   26.0360    3.8020    0.0000 C   0  0
   26.7500    4.2140    0.0000 C   0  0
   27.4650    3.8020    0.0000 C   0  0
   27.4650    2.9770    0.0000 C   0  0
   28.1800    2.5640    0.0000 C   0  0
   28.1800    1.7390    0.0000 C   0  0
   28.8940    1.3270    0.0000 C   0  0
   28.8940    0.5020    0.0000 C   0  0
   29.6080    0.0890    0.0000 C   0  0
   29.6080   -0.7360    0.0000 C   0  0
   28.8940   -1.1480    0.0000 O   0  0
   38.8960    3.8020    0.0000 C   0  0
   39.6110    4.2140    0.0000 C   0  0
   39.6110    5.0390    0.0000 C   0  0
   40.3260    5.4520    0.0000 C   0  0
   40.3260    6.2770    0.0000 C   0  0
   41.0400    6.6890    0.0000 C   0  0
   41.7540    6.2770    0.0000 C   0  0
   41.7540    5.4520    0.0000 C   0  0
   42.4690    5.0390    0.0000 C   0  0
   42.4690    4.2140    0.0000 C   0  0
   41.7540    3.8020    0.0000 C   0  0
   41.7540    2.9770    0.0000 C   0  0
   41.0400    2.5640    0.0000 C   0  0
   41.0400    1.7390    0.0000 C   0  0
   40.3260    1.3270    0.0000 C   0  0
   40.3260    0.5020    0.0000 C   0  0
   39.6110    0.0890    0.0000 C   0  0
   39.6110   -0.7360    0.0000 C   0  0
   40.3260   -1.1480    0.0000 O   0  0
   44.6120    0.5020    0.0000 C   0  0
   45.3270    0.0890    0.0000 C   0  0
   46.0410    0.5020    0.0000 C   0  0
   46.7560    0.0890    0.0000 C   0  0
   47.4700    0.5020    0.0000 C   0  0
   48.1850    0.0890    0.0000 C   0  0
   48.1850   -0.7360    0.0000 C   0  0
   47.4700   -1.1480    0.0000 C   0  0
   47.4700   -1.9730    0.0000 C   0  0
   46.7560   -2.3860    0.0000 C   0  0
   46.0410   -1.9730    0.0000 C   0  0
   45.3270   -2.3860    0.0000 C   0  0
   44.6120   -1.9730    0.0000 C   0  0
   43.8980   -2.3860    0.0000 C   0  0
   43.1830   -1.9730    0.0000 C   0  0
   42.4690   -2.3860    0.0000 C   0  0
   41.7540   -1.9730    0.0000 C   0  0
   41.0400   -2.3860    0.0000 C   0  0
   41.0400   -3.2110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20103  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10282

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16896

> <Molecular_Formula>
C85H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1498.987879

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   38.2130  -13.0990    0.0000 C   0  0
   37.4990  -13.5110    0.0000 C   0  0  2  0  0  0
   36.7840  -13.0990    0.0000 C   0  0
   38.9280  -13.5110    0.0000 O   0  0
   36.0700  -13.5110    0.0000 O   0  0
   37.4990  -14.3360    0.0000 O   0  0
   33.9260  -13.0990    0.0000 C   0  0
   33.2120  -12.6860    0.0000 C   0  0  1  0  0  0
   32.4970  -13.0990    0.0000 C   0  0
   34.6410  -12.6860    0.0000 O   0  0
   31.7830  -12.6860    0.0000 O   0  0
   33.2120  -11.8610    0.0000 O   0  0
   35.3550  -13.0990    0.0000 P   0  0
   34.9430  -13.8130    0.0000 O   0  0
   35.7680  -12.3840    0.0000 O   0  0
   41.0710  -13.0990    0.0000 C   0  0
   41.7860  -12.6860    0.0000 C   0  0  1  0  0  0
   41.7860  -11.8610    0.0000 C   0  0
   40.3570  -12.6860    0.0000 O   0  0
   41.0710  -11.4490    0.0000 O   0  0
   42.5000  -13.0990    0.0000 O   0  0
   39.6420  -13.0990    0.0000 P   0  0
   39.2300  -12.3840    0.0000 O   0  0
   40.0550  -13.8130    0.0000 O   0  0
   28.9250  -15.1610    0.0000 C   0  0
   28.2110  -15.5740    0.0000 C   0  0
   28.2110  -16.3990    0.0000 C   0  0
   27.4960  -16.8110    0.0000 C   0  0
   26.7820  -16.3990    0.0000 C   0  0
   26.0670  -16.8110    0.0000 C   0  0
   25.3530  -16.3990    0.0000 C   0  0
   25.3530  -15.5740    0.0000 C   0  0
   24.6380  -15.1610    0.0000 C   0  0
   24.6380  -14.3360    0.0000 C   0  0
   25.3530  -13.9240    0.0000 C   0  0
   25.3530  -13.0990    0.0000 C   0  0
   26.0670  -12.6860    0.0000 C   0  0
   26.7820  -13.0990    0.0000 C   0  0
   27.4960  -12.6860    0.0000 C   0  0
   28.2110  -13.0990    0.0000 C   0  0
   28.9250  -12.6860    0.0000 C   0  0
   29.6400  -13.0990    0.0000 C   0  0
   30.3540  -12.6860    0.0000 C   0  0
   31.0680  -13.0990    0.0000 C   0  0
   31.0680  -13.9240    0.0000 O   0  0
   36.7840   -8.9740    0.0000 C   0  0
   36.7840   -8.1490    0.0000 C   0  0
   36.0700   -7.7360    0.0000 C   0  0
   36.0700   -6.9110    0.0000 C   0  0
   35.3550   -6.4990    0.0000 C   0  0
   35.3550   -5.6740    0.0000 C   0  0
   36.0700   -5.2610    0.0000 C   0  0
   36.7840   -5.6740    0.0000 C   0  0
   37.4990   -5.2610    0.0000 C   0  0
   38.2130   -5.6740    0.0000 C   0  0
   38.2130   -6.4990    0.0000 C   0  0
   38.9280   -6.9110    0.0000 C   0  0
   38.9280   -7.7360    0.0000 C   0  0
   39.6420   -8.1490    0.0000 C   0  0
   39.6420   -8.9740    0.0000 C   0  0
   40.3570   -9.3860    0.0000 C   0  0
   40.3570  -10.2110    0.0000 C   0  0
   41.0710  -10.6240    0.0000 C   0  0
   41.7860  -10.2110    0.0000 O   0  0
   53.9320  -13.0990    0.0000 C   0  0
   53.2170  -12.6860    0.0000 C   0  0
   52.5030  -13.0990    0.0000 C   0  0
   51.7880  -12.6860    0.0000 C   0  0
   51.0740  -13.0990    0.0000 C   0  0
   50.3590  -12.6860    0.0000 C   0  0
   49.6450  -13.0990    0.0000 C   0  0
   48.9300  -12.6860    0.0000 C   0  0
   48.2160  -13.0990    0.0000 C   0  0
   47.5010  -12.6860    0.0000 C   0  0
   46.7870  -13.0990    0.0000 C   0  0
   46.0720  -12.6860    0.0000 C   0  0
   45.3580  -13.0990    0.0000 C   0  0
   44.6430  -12.6860    0.0000 C   0  0
   43.9290  -13.0990    0.0000 C   0  0
   43.2140  -12.6860    0.0000 C   0  0
   43.2140  -11.8610    0.0000 O   0  0
   33.9260   -8.1490    0.0000 C   0  0
   33.9260   -8.9740    0.0000 C   0  0
   33.2120   -9.3860    0.0000 C   0  0
   32.4970   -8.9740    0.0000 C   0  0
   31.7830   -9.3860    0.0000 C   0  0
   31.0680   -8.9740    0.0000 C   0  0
   31.0680   -8.1490    0.0000 C   0  0
   31.7830   -7.7360    0.0000 C   0  0
   31.7830   -6.9110    0.0000 C   0  0
   32.4970   -6.4990    0.0000 C   0  0
   33.2120   -6.9110    0.0000 C   0  0
   33.9260   -6.4990    0.0000 C   0  0
   34.6410   -6.9110    0.0000 C   0  0
   34.6410   -7.7360    0.0000 C   0  0
   35.3550   -8.1490    0.0000 C   0  0
   35.3550   -8.9740    0.0000 C   0  0
   34.6410   -9.3860    0.0000 C   0  0
   34.6410  -10.2110    0.0000 C   0  0
   33.9260  -10.6240    0.0000 C   0  0
   33.9260  -11.4490    0.0000 C   0  0
   34.6410  -11.8610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12101  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 63  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10283

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16897

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   36.2090   -4.0630    0.0000 C   0  0
   35.4940   -4.4750    0.0000 C   0  0  2  0  0  0
   34.7800   -4.0630    0.0000 C   0  0
   36.9230   -4.4750    0.0000 O   0  0
   34.0660   -4.4750    0.0000 O   0  0
   35.4940   -5.3000    0.0000 O   0  0
   31.9220   -4.0630    0.0000 C   0  0
   31.2080   -3.6500    0.0000 C   0  0  1  0  0  0
   30.4930   -4.0630    0.0000 C   0  0
   32.6360   -3.6500    0.0000 O   0  0
   29.7790   -3.6500    0.0000 O   0  0
   31.2080   -2.8250    0.0000 O   0  0
   33.3510   -4.0630    0.0000 P   0  0
   32.9380   -4.7770    0.0000 O   0  0
   33.7640   -3.3480    0.0000 O   0  0
   39.0670   -4.0630    0.0000 C   0  0
   39.7810   -3.6500    0.0000 C   0  0  1  0  0  0
   40.4960   -4.0630    0.0000 C   0  0
   38.3520   -3.6500    0.0000 O   0  0
   41.2100   -3.6500    0.0000 O   0  0
   39.7810   -2.8250    0.0000 O   0  0
   37.6380   -4.0630    0.0000 P   0  0
   37.2250   -3.3480    0.0000 O   0  0
   38.0500   -4.7770    0.0000 O   0  0
   26.9210   -6.1250    0.0000 C   0  0
   26.2060   -6.5380    0.0000 C   0  0
   26.2060   -7.3630    0.0000 C   0  0
   25.4920   -7.7750    0.0000 C   0  0
   24.7770   -7.3630    0.0000 C   0  0
   24.0630   -7.7750    0.0000 C   0  0
   23.3480   -7.3630    0.0000 C   0  0
   23.3480   -6.5380    0.0000 C   0  0
   22.6340   -6.1250    0.0000 C   0  0
   22.6340   -5.3000    0.0000 C   0  0
   23.3480   -4.8880    0.0000 C   0  0
   23.3480   -4.0630    0.0000 C   0  0
   24.0630   -3.6500    0.0000 C   0  0
   24.7770   -4.0630    0.0000 C   0  0
   25.4920   -3.6500    0.0000 C   0  0
   26.2060   -4.0630    0.0000 C   0  0
   26.9210   -3.6500    0.0000 C   0  0
   27.6350   -4.0630    0.0000 C   0  0
   28.3500   -3.6500    0.0000 C   0  0
   29.0640   -4.0630    0.0000 C   0  0
   29.0640   -4.8880    0.0000 O   0  0
   27.6350   -1.5880    0.0000 C   0  0
   26.9210   -1.1750    0.0000 C   0  0
   26.2060   -1.5880    0.0000 C   0  0
   25.4920   -1.1750    0.0000 C   0  0
   25.4920   -0.3500    0.0000 C   0  0
   24.7770    0.0620    0.0000 C   0  0
   24.7770    0.8870    0.0000 C   0  0
   25.4920    1.3000    0.0000 C   0  0
   25.4920    2.1250    0.0000 C   0  0
   26.2060    2.5370    0.0000 C   0  0
   26.9210    2.1250    0.0000 C   0  0
   27.6350    2.5370    0.0000 C   0  0
   28.3500    2.1250    0.0000 C   0  0
   28.3500    1.3000    0.0000 C   0  0
   29.0640    0.8870    0.0000 C   0  0
   29.0640    0.0620    0.0000 C   0  0
   29.7790   -0.3500    0.0000 C   0  0
   29.7790   -1.1750    0.0000 C   0  0
   30.4930   -1.5880    0.0000 C   0  0
   30.4930   -2.4130    0.0000 C   0  0
   29.7790   -2.8250    0.0000 O   0  0
   39.7810    4.6000    0.0000 C   0  0
   40.4960    5.0120    0.0000 C   0  0
   41.2100    4.6000    0.0000 C   0  0
   41.9250    5.0120    0.0000 C   0  0
   42.6390    4.6000    0.0000 C   0  0
   43.3540    5.0120    0.0000 C   0  0
   44.0680    4.6000    0.0000 C   0  0
   44.0680    3.7750    0.0000 C   0  0
   43.3540    3.3620    0.0000 C   0  0
   43.3540    2.5370    0.0000 C   0  0
   42.6390    2.1250    0.0000 C   0  0
   42.6390    1.3000    0.0000 C   0  0
   41.9250    0.8870    0.0000 C   0  0
   41.9250    0.0620    0.0000 C   0  0
   41.2100   -0.3500    0.0000 C   0  0
   41.2100   -1.1750    0.0000 C   0  0
   40.4960   -1.5880    0.0000 C   0  0
   40.4960   -2.4130    0.0000 C   0  0
   41.2100   -2.8250    0.0000 O   0  0
   47.6400    0.0620    0.0000 C   0  0
   48.3550   -0.3500    0.0000 C   0  0
   48.3550   -1.1750    0.0000 C   0  0
   49.0690   -1.5880    0.0000 C   0  0
   49.0690   -2.4130    0.0000 C   0  0
   49.7840   -2.8250    0.0000 C   0  0
   49.7840   -3.6500    0.0000 C   0  0
   49.0690   -4.0630    0.0000 C   0  0
   48.3550   -3.6500    0.0000 C   0  0
   47.6400   -4.0630    0.0000 C   0  0
   46.9260   -3.6500    0.0000 C   0  0
   46.2120   -4.0630    0.0000 C   0  0
   45.4970   -3.6500    0.0000 C   0  0
   44.7820   -4.0630    0.0000 C   0  0
   44.0680   -3.6500    0.0000 C   0  0
   43.3540   -4.0630    0.0000 C   0  0
   42.6390   -3.6500    0.0000 C   0  0
   41.9250   -4.0630    0.0000 C   0  0
   41.9250   -4.8880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20103  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10284

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16898

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   35.1740   -2.4550    0.0000 C   0  0
   34.4590   -2.8680    0.0000 C   0  0  2  0  0  0
   33.7450   -2.4550    0.0000 C   0  0
   35.8880   -2.8680    0.0000 O   0  0
   33.0300   -2.8680    0.0000 O   0  0
   34.4590   -3.6930    0.0000 O   0  0
   30.8870   -2.4550    0.0000 C   0  0
   30.1720   -2.0430    0.0000 C   0  0  1  0  0  0
   29.4580   -2.4550    0.0000 C   0  0
   31.6020   -2.0430    0.0000 O   0  0
   28.7440   -2.0430    0.0000 O   0  0
   30.1720   -1.2180    0.0000 O   0  0
   32.3160   -2.4550    0.0000 P   0  0
   31.9030   -3.1700    0.0000 O   0  0
   32.7280   -1.7410    0.0000 O   0  0
   38.0320   -2.4550    0.0000 C   0  0
   38.7460   -2.0430    0.0000 C   0  0  1  0  0  0
   39.4610   -2.4550    0.0000 C   0  0
   37.3170   -2.0430    0.0000 O   0  0
   40.1750   -2.0430    0.0000 O   0  0
   38.7460   -1.2180    0.0000 O   0  0
   36.6030   -2.4550    0.0000 P   0  0
   36.1900   -1.7410    0.0000 O   0  0
   37.0150   -3.1700    0.0000 O   0  0
   25.8860   -4.5180    0.0000 C   0  0
   25.1710   -4.9300    0.0000 C   0  0
   25.1710   -5.7550    0.0000 C   0  0
   24.4570   -6.1680    0.0000 C   0  0
   23.7420   -5.7550    0.0000 C   0  0
   23.0280   -6.1680    0.0000 C   0  0
   22.3130   -5.7550    0.0000 C   0  0
   22.3130   -4.9300    0.0000 C   0  0
   21.5990   -4.5180    0.0000 C   0  0
   21.5990   -3.6930    0.0000 C   0  0
   22.3130   -3.2800    0.0000 C   0  0
   22.3130   -2.4550    0.0000 C   0  0
   23.0280   -2.0430    0.0000 C   0  0
   23.7420   -2.4550    0.0000 C   0  0
   24.4570   -2.0430    0.0000 C   0  0
   25.1710   -2.4550    0.0000 C   0  0
   25.8860   -2.0430    0.0000 C   0  0
   26.6000   -2.4550    0.0000 C   0  0
   27.3150   -2.0430    0.0000 C   0  0
   28.0290   -2.4550    0.0000 C   0  0
   28.0290   -3.2800    0.0000 O   0  0
   26.6000    0.0200    0.0000 C   0  0
   25.8860    0.4320    0.0000 C   0  0
   25.1710    0.0200    0.0000 C   0  0
   24.4570    0.4320    0.0000 C   0  0
   24.4570    1.2570    0.0000 C   0  0
   23.7420    1.6700    0.0000 C   0  0
   23.7420    2.4950    0.0000 C   0  0
   24.4570    2.9070    0.0000 C   0  0
   24.4570    3.7320    0.0000 C   0  0
   25.1710    4.1450    0.0000 C   0  0
   25.8860    3.7320    0.0000 C   0  0
   26.6000    4.1450    0.0000 C   0  0
   27.3150    3.7320    0.0000 C   0  0
   27.3150    2.9070    0.0000 C   0  0
   28.0290    2.4950    0.0000 C   0  0
   28.0290    1.6700    0.0000 C   0  0
   28.7440    1.2570    0.0000 C   0  0
   28.7440    0.4320    0.0000 C   0  0
   29.4580    0.0200    0.0000 C   0  0
   29.4580   -0.8050    0.0000 C   0  0
   28.7440   -1.2180    0.0000 O   0  0
   36.6030    4.9700    0.0000 C   0  0
   37.3170    5.3820    0.0000 C   0  0
   38.0320    4.9700    0.0000 C   0  0
   38.7460    5.3820    0.0000 C   0  0
   39.4610    4.9700    0.0000 C   0  0
   40.1750    5.3820    0.0000 C   0  0
   40.8900    4.9700    0.0000 C   0  0
   41.6040    5.3820    0.0000 C   0  0
   42.3180    4.9700    0.0000 C   0  0
   42.3180    4.1450    0.0000 C   0  0
   41.6040    3.7320    0.0000 C   0  0
   41.6040    2.9070    0.0000 C   0  0
   40.8900    2.4950    0.0000 C   0  0
   40.8900    1.6700    0.0000 C   0  0
   40.1750    1.2570    0.0000 C   0  0
   40.1750    0.4320    0.0000 C   0  0
   39.4610    0.0200    0.0000 C   0  0
   39.4610   -0.8050    0.0000 C   0  0
   40.1750   -1.2180    0.0000 O   0  0
   44.4620    2.9070    0.0000 C   0  0
   45.1760    2.4950    0.0000 C   0  0
   45.1760    1.6700    0.0000 C   0  0
   45.8910    1.2570    0.0000 C   0  0
   45.8910    0.4320    0.0000 C   0  0
   46.6050    0.0200    0.0000 C   0  0
   46.6050   -0.8050    0.0000 C   0  0
   47.3200   -1.2180    0.0000 C   0  0
   47.3200   -2.0430    0.0000 C   0  0
   46.6050   -2.4550    0.0000 C   0  0
   45.8910   -2.0430    0.0000 C   0  0
   45.1760   -2.4550    0.0000 C   0  0
   44.4620   -2.0430    0.0000 C   0  0
   43.7480   -2.4550    0.0000 C   0  0
   43.0330   -2.0430    0.0000 C   0  0
   42.3180   -2.4550    0.0000 C   0  0
   41.6040   -2.0430    0.0000 C   0  0
   40.8900   -2.4550    0.0000 C   0  0
   40.8900   -3.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20103  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10285

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16899

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   35.7580  -11.3160    0.0000 C   0  0
   35.0440  -11.7290    0.0000 C   0  0  2  0  0  0
   34.3290  -11.3160    0.0000 C   0  0
   36.4730  -11.7290    0.0000 O   0  0
   33.6150  -11.7290    0.0000 O   0  0
   35.0440  -12.5540    0.0000 O   0  0
   31.4710  -11.3160    0.0000 C   0  0
   30.7570  -10.9040    0.0000 C   0  0  1  0  0  0
   30.0420  -11.3160    0.0000 C   0  0
   32.1860  -10.9040    0.0000 O   0  0
   29.3280  -10.9040    0.0000 O   0  0
   30.7570  -10.0790    0.0000 O   0  0
   32.9000  -11.3160    0.0000 P   0  0
   32.4880  -12.0310    0.0000 O   0  0
   33.3130  -10.6020    0.0000 O   0  0
   38.6160  -11.3160    0.0000 C   0  0
   39.3300  -10.9040    0.0000 C   0  0  1  0  0  0
   39.3300  -10.0790    0.0000 C   0  0
   37.9020  -10.9040    0.0000 O   0  0
   38.6160   -9.6660    0.0000 O   0  0
   40.0450  -11.3160    0.0000 O   0  0
   37.1870  -11.3160    0.0000 P   0  0
   36.7750  -10.6020    0.0000 O   0  0
   37.6000  -12.0310    0.0000 O   0  0
   26.4700  -13.3790    0.0000 C   0  0
   25.7560  -13.7910    0.0000 C   0  0
   25.7560  -14.6160    0.0000 C   0  0
   25.0410  -15.0290    0.0000 C   0  0
   24.3270  -14.6160    0.0000 C   0  0
   23.6120  -15.0290    0.0000 C   0  0
   22.8980  -14.6160    0.0000 C   0  0
   22.8980  -13.7910    0.0000 C   0  0
   22.1830  -13.3790    0.0000 C   0  0
   22.1830  -12.5540    0.0000 C   0  0
   22.8980  -12.1410    0.0000 C   0  0
   22.8980  -11.3160    0.0000 C   0  0
   23.6120  -10.9040    0.0000 C   0  0
   24.3270  -11.3160    0.0000 C   0  0
   25.0410  -10.9040    0.0000 C   0  0
   25.7560  -11.3160    0.0000 C   0  0
   26.4700  -10.9040    0.0000 C   0  0
   27.1840  -11.3160    0.0000 C   0  0
   27.8990  -10.9040    0.0000 C   0  0
   28.6140  -11.3160    0.0000 C   0  0
   28.6140  -12.1410    0.0000 O   0  0
   34.3290   -7.1910    0.0000 C   0  0
   34.3290   -6.3660    0.0000 C   0  0
   33.6150   -5.9540    0.0000 C   0  0
   33.6150   -5.1290    0.0000 C   0  0
   32.9000   -4.7160    0.0000 C   0  0
   32.9000   -3.8910    0.0000 C   0  0
   33.6150   -3.4790    0.0000 C   0  0
   34.3290   -3.8910    0.0000 C   0  0
   35.0440   -3.4790    0.0000 C   0  0
   35.7580   -3.8910    0.0000 C   0  0
   35.7580   -4.7160    0.0000 C   0  0
   36.4730   -5.1290    0.0000 C   0  0
   36.4730   -5.9540    0.0000 C   0  0
   37.1870   -6.3660    0.0000 C   0  0
   37.1870   -7.1910    0.0000 C   0  0
   37.9020   -7.6040    0.0000 C   0  0
   37.9020   -8.4290    0.0000 C   0  0
   38.6160   -8.8410    0.0000 C   0  0
   39.3300   -8.4290    0.0000 O   0  0
   51.4760  -11.3160    0.0000 C   0  0
   50.7620  -10.9040    0.0000 C   0  0
   50.0480  -11.3160    0.0000 C   0  0
   49.3330  -10.9040    0.0000 C   0  0
   48.6190  -11.3160    0.0000 C   0  0
   47.9040  -10.9040    0.0000 C   0  0
   47.1900  -11.3160    0.0000 C   0  0
   46.4750  -10.9040    0.0000 C   0  0
   45.7610  -11.3160    0.0000 C   0  0
   45.0460  -10.9040    0.0000 C   0  0
   44.3320  -11.3160    0.0000 C   0  0
   43.6170  -10.9040    0.0000 C   0  0
   42.9030  -11.3160    0.0000 C   0  0
   42.1880  -10.9040    0.0000 C   0  0
   41.4740  -11.3160    0.0000 C   0  0
   40.7600  -10.9040    0.0000 C   0  0
   40.7600  -10.0790    0.0000 O   0  0
   27.1840   -8.8410    0.0000 C   0  0
   26.4700   -8.4290    0.0000 C   0  0
   25.7560   -8.8410    0.0000 C   0  0
   25.0410   -8.4290    0.0000 C   0  0
   25.0410   -7.6040    0.0000 C   0  0
   24.3270   -7.1910    0.0000 C   0  0
   24.3270   -6.3660    0.0000 C   0  0
   25.0410   -5.9540    0.0000 C   0  0
   25.0410   -5.1290    0.0000 C   0  0
   25.7560   -4.7160    0.0000 C   0  0
   26.4700   -5.1290    0.0000 C   0  0
   27.1840   -4.7160    0.0000 C   0  0
   27.8990   -5.1290    0.0000 C   0  0
   27.8990   -5.9540    0.0000 C   0  0
   28.6140   -6.3660    0.0000 C   0  0
   28.6140   -7.1910    0.0000 C   0  0
   29.3280   -7.6040    0.0000 C   0  0
   29.3280   -8.4290    0.0000 C   0  0
   30.0420   -8.8410    0.0000 C   0  0
   30.0420   -9.6660    0.0000 C   0  0
   29.3280  -10.0790    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12101  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
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 17 18  1  0
 17 21  1  1
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 21 80  1  0
 22 23  2  0
 22 24  1  0
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 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10286

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16900

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   41.6240   -7.8030    0.0000 C   0  0
   40.9100   -7.3910    0.0000 C   0  0  1  0  0  0
   40.1950   -7.8030    0.0000 C   0  0
   42.3390   -7.3910    0.0000 O   0  0
   39.4810   -7.3910    0.0000 O   0  0
   40.9100   -6.5660    0.0000 O   0  0
   37.3370   -7.8030    0.0000 C   0  0
   36.6230   -8.2160    0.0000 C   0  0  1  0  0  0
   36.6230   -9.0410    0.0000 C   0  0
   38.0520   -8.2160    0.0000 O   0  0
   35.9080   -9.4530    0.0000 O   0  0
   35.9080   -7.8030    0.0000 O   0  0
   38.7660   -7.8030    0.0000 P   0  0
   39.1790   -8.5180    0.0000 O   0  0
   38.3540   -7.0890    0.0000 O   0  0
   44.4820   -7.8030    0.0000 C   0  0
   45.1970   -8.2160    0.0000 C   0  0  1  0  0  0
   45.1970   -9.0410    0.0000 C   0  0
   43.7680   -8.2160    0.0000 O   0  0
   45.9110   -9.4530    0.0000 O   0  0
   45.9110   -7.8030    0.0000 O   0  0
   43.0530   -7.8030    0.0000 P   0  0
   43.4660   -7.0890    0.0000 O   0  0
   42.6410   -8.5180    0.0000 O   0  0
   30.1930   -2.8530    0.0000 C   0  0
   29.4780   -3.2660    0.0000 C   0  0
   29.4780   -4.0910    0.0000 C   0  0
   28.7640   -4.5030    0.0000 C   0  0
   28.7640   -5.3280    0.0000 C   0  0
   28.0490   -5.7410    0.0000 C   0  0
   28.0490   -6.5660    0.0000 C   0  0
   28.7640   -6.9780    0.0000 C   0  0
   28.7640   -7.8030    0.0000 C   0  0
   29.4780   -8.2160    0.0000 C   0  0
   30.1930   -7.8030    0.0000 C   0  0
   30.9070   -8.2160    0.0000 C   0  0
   31.6220   -7.8030    0.0000 C   0  0
   32.3360   -8.2160    0.0000 C   0  0
   33.0510   -7.8030    0.0000 C   0  0
   33.7650   -8.2160    0.0000 C   0  0
   34.4800   -7.8030    0.0000 C   0  0
   35.1940   -8.2160    0.0000 C   0  0
   35.1940   -9.0410    0.0000 O   0  0
   50.1980  -11.9280    0.0000 C   0  0
   50.1980  -12.7530    0.0000 C   0  0
   50.9120  -13.1660    0.0000 C   0  0
   50.9120  -13.9910    0.0000 C   0  0
   51.6270  -14.4030    0.0000 C   0  0
   51.6270  -15.2280    0.0000 C   0  0
   50.9120  -15.6410    0.0000 C   0  0
   50.1980  -15.2280    0.0000 C   0  0
   49.4830  -15.6410    0.0000 C   0  0
   48.7690  -15.2280    0.0000 C   0  0
   48.7690  -14.4030    0.0000 C   0  0
   48.0540  -13.9910    0.0000 C   0  0
   48.0540  -13.1660    0.0000 C   0  0
   47.3400  -12.7530    0.0000 C   0  0
   47.3400  -11.9280    0.0000 C   0  0
   46.6260  -11.5160    0.0000 C   0  0
   46.6260  -10.6910    0.0000 C   0  0
   45.9110  -10.2780    0.0000 C   0  0
   45.1970  -10.6910    0.0000 O   0  0
   58.0570   -6.5660    0.0000 C   0  0
   57.3430   -6.9780    0.0000 C   0  0
   56.6280   -6.5660    0.0000 C   0  0
   55.9140   -6.9780    0.0000 C   0  0
   55.1990   -6.5660    0.0000 C   0  0
   54.4850   -6.9780    0.0000 C   0  0
   54.4850   -7.8030    0.0000 C   0  0
   53.7700   -8.2160    0.0000 C   0  0
   53.0560   -7.8030    0.0000 C   0  0
   52.3410   -8.2160    0.0000 C   0  0
   51.6270   -7.8030    0.0000 C   0  0
   50.9120   -8.2160    0.0000 C   0  0
   50.1980   -7.8030    0.0000 C   0  0
   49.4830   -8.2160    0.0000 C   0  0
   48.7690   -7.8030    0.0000 C   0  0
   48.0540   -8.2160    0.0000 C   0  0
   47.3400   -7.8030    0.0000 C   0  0
   46.6260   -8.2160    0.0000 C   0  0
   46.6260   -9.0410    0.0000 O   0  0
   42.3390  -10.6910    0.0000 C   0  0
   41.6240  -10.2780    0.0000 C   0  0
   40.9100  -10.6910    0.0000 C   0  0
   40.1950  -10.2780    0.0000 C   0  0
   39.4810  -10.6910    0.0000 C   0  0
   38.7660  -10.2780    0.0000 C   0  0
   38.0520  -10.6910    0.0000 C   0  0
   38.0520  -11.5160    0.0000 C   0  0
   38.7660  -11.9280    0.0000 C   0  0
   38.7660  -12.7530    0.0000 C   0  0
   38.0520  -13.1660    0.0000 C   0  0
   38.0520  -13.9910    0.0000 C   0  0
   37.3370  -14.4030    0.0000 C   0  0
   36.6230  -13.9910    0.0000 C   0  0
   35.9080  -14.4030    0.0000 C   0  0
   35.1940  -13.9910    0.0000 C   0  0
   35.1940  -13.1660    0.0000 C   0  0
   34.4800  -12.7530    0.0000 C   0  0
   34.4800  -11.9280    0.0000 C   0  0
   35.1940  -11.5160    0.0000 C   0  0
   35.1940  -10.6910    0.0000 C   0  0
   35.9080  -10.2780    0.0000 C   0  0
   36.6230  -10.6910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11103  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  6
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10287

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16901

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   37.9020   -3.1280    0.0000 C   0  0
   37.1870   -3.5400    0.0000 C   0  0  2  0  0  0
   36.4730   -3.1280    0.0000 C   0  0
   38.6160   -3.5400    0.0000 O   0  0
   35.7580   -3.5400    0.0000 O   0  0
   37.1870   -4.3650    0.0000 O   0  0
   33.6150   -3.1280    0.0000 C   0  0
   32.9000   -2.7150    0.0000 C   0  0  1  0  0  0
   32.9000   -1.8900    0.0000 C   0  0
   34.3290   -2.7150    0.0000 O   0  0
   32.1860   -1.4780    0.0000 O   0  0
   32.1860   -3.1280    0.0000 O   0  0
   35.0440   -3.1280    0.0000 P   0  0
   34.6310   -3.8420    0.0000 O   0  0
   35.4560   -2.4130    0.0000 O   0  0
   40.7600   -3.1280    0.0000 C   0  0
   41.4740   -2.7150    0.0000 C   0  0  1  0  0  0
   42.1880   -3.1280    0.0000 C   0  0
   40.0450   -2.7150    0.0000 O   0  0
   42.9030   -2.7150    0.0000 O   0  0
   41.4740   -1.8900    0.0000 O   0  0
   39.3310   -3.1280    0.0000 P   0  0
   38.9180   -2.4130    0.0000 O   0  0
   39.7430   -3.8420    0.0000 O   0  0
   27.8990   -5.6030    0.0000 C   0  0
   27.1840   -5.1900    0.0000 C   0  0
   26.4700   -5.6030    0.0000 C   0  0
   25.7560   -5.1900    0.0000 C   0  0
   25.0410   -5.6030    0.0000 C   0  0
   24.3270   -5.1900    0.0000 C   0  0
   24.3270   -4.3650    0.0000 C   0  0
   25.0410   -3.9530    0.0000 C   0  0
   25.0410   -3.1280    0.0000 C   0  0
   25.7560   -2.7150    0.0000 C   0  0
   26.4700   -3.1280    0.0000 C   0  0
   27.1840   -2.7150    0.0000 C   0  0
   27.8990   -3.1280    0.0000 C   0  0
   28.6140   -2.7150    0.0000 C   0  0
   29.3280   -3.1280    0.0000 C   0  0
   30.0420   -2.7150    0.0000 C   0  0
   30.7570   -3.1280    0.0000 C   0  0
   31.4710   -2.7150    0.0000 C   0  0
   31.4710   -1.8900    0.0000 O   0  0
   47.1900   -0.2400    0.0000 C   0  0
   47.9040   -0.6530    0.0000 C   0  0
   48.6190   -0.2400    0.0000 C   0  0
   49.3330   -0.6530    0.0000 C   0  0
   50.0480   -0.2400    0.0000 C   0  0
   50.7620   -0.6530    0.0000 C   0  0
   50.7620   -1.4780    0.0000 C   0  0
   50.0480   -1.8900    0.0000 C   0  0
   50.0480   -2.7150    0.0000 C   0  0
   49.3330   -3.1280    0.0000 C   0  0
   48.6190   -2.7150    0.0000 C   0  0
   47.9040   -3.1280    0.0000 C   0  0
   47.1900   -2.7150    0.0000 C   0  0
   46.4750   -3.1280    0.0000 C   0  0
   45.7610   -2.7150    0.0000 C   0  0
   45.0460   -3.1280    0.0000 C   0  0
   44.3320   -2.7150    0.0000 C   0  0
   43.6170   -3.1280    0.0000 C   0  0
   43.6170   -3.9530    0.0000 O   0  0
   39.3310    4.2970    0.0000 C   0  0
   40.0450    4.7100    0.0000 C   0  0
   40.7600    4.2970    0.0000 C   0  0
   41.4740    4.7100    0.0000 C   0  0
   42.1880    4.2970    0.0000 C   0  0
   42.9030    4.7100    0.0000 C   0  0
   43.6170    4.2970    0.0000 C   0  0
   44.3320    4.7100    0.0000 C   0  0
   45.0460    4.2970    0.0000 C   0  0
   45.0460    3.4720    0.0000 C   0  0
   44.3320    3.0600    0.0000 C   0  0
   44.3320    2.2350    0.0000 C   0  0
   43.6170    1.8220    0.0000 C   0  0
   43.6170    0.9970    0.0000 C   0  0
   42.9030    0.5850    0.0000 C   0  0
   42.9030   -0.2400    0.0000 C   0  0
   42.1880   -0.6530    0.0000 C   0  0
   42.1880   -1.4780    0.0000 C   0  0
   42.9030   -1.8900    0.0000 O   0  0
   29.3280    0.9970    0.0000 C   0  0
   30.0420    0.5850    0.0000 C   0  0
   30.0420   -0.2400    0.0000 C   0  0
   29.3280   -0.6530    0.0000 C   0  0
   28.6140   -0.2400    0.0000 C   0  0
   27.8990   -0.6530    0.0000 C   0  0
   27.1840   -0.2400    0.0000 C   0  0
   27.1840    0.5850    0.0000 C   0  0
   26.4700    0.9970    0.0000 C   0  0
   26.4700    1.8220    0.0000 C   0  0
   27.1840    2.2350    0.0000 C   0  0
   27.1840    3.0600    0.0000 C   0  0
   27.8990    3.4720    0.0000 C   0  0
   28.6140    3.0600    0.0000 C   0  0
   29.3280    3.4720    0.0000 C   0  0
   30.0420    3.0600    0.0000 C   0  0
   30.0420    2.2350    0.0000 C   0  0
   30.7570    1.8220    0.0000 C   0  0
   30.7570    0.9970    0.0000 C   0  0
   31.4710    0.5850    0.0000 C   0  0
   31.4710   -0.2400    0.0000 C   0  0
   32.1860   -0.6530    0.0000 C   0  0
   32.9000   -0.2400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11103  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10288

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16902

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   42.3880   -7.8240    0.0000 C   0  0
   41.6730   -7.4120    0.0000 C   0  0  1  0  0  0
   40.9590   -7.8240    0.0000 C   0  0
   43.1020   -7.4120    0.0000 O   0  0
   40.2440   -7.4120    0.0000 O   0  0
   41.6730   -6.5870    0.0000 O   0  0
   38.1010   -7.8240    0.0000 C   0  0
   37.3860   -8.2370    0.0000 C   0  0  1  0  0  0
   37.3860   -9.0620    0.0000 C   0  0
   38.8150   -8.2370    0.0000 O   0  0
   38.1010   -9.4740    0.0000 O   0  0
   36.6720   -7.8240    0.0000 O   0  0
   39.5300   -7.8240    0.0000 P   0  0
   39.1170   -7.1100    0.0000 O   0  0
   39.9420   -8.5390    0.0000 O   0  0
   45.2450   -7.8240    0.0000 C   0  0
   45.9600   -8.2370    0.0000 C   0  0  1  0  0  0
   45.9600   -9.0620    0.0000 C   0  0
   44.5310   -8.2370    0.0000 O   0  0
   46.6740   -9.4740    0.0000 O   0  0
   46.6740   -7.8240    0.0000 O   0  0
   43.8160   -7.8240    0.0000 P   0  0
   43.4040   -8.5390    0.0000 O   0  0
   44.2290   -7.1100    0.0000 O   0  0
   33.8140  -12.7740    0.0000 C   0  0
   33.8140  -11.9490    0.0000 C   0  0
   33.0990  -11.5370    0.0000 C   0  0
   33.0990  -10.7120    0.0000 C   0  0
   32.3850  -10.2990    0.0000 C   0  0
   31.6700  -10.7120    0.0000 C   0  0
   30.9560  -10.2990    0.0000 C   0  0
   30.9560   -9.4740    0.0000 C   0  0
   30.2420   -9.0620    0.0000 C   0  0
   30.2420   -8.2370    0.0000 C   0  0
   30.9560   -7.8240    0.0000 C   0  0
   31.6700   -8.2370    0.0000 C   0  0
   32.3850   -7.8240    0.0000 C   0  0
   33.0990   -8.2370    0.0000 C   0  0
   33.8140   -7.8240    0.0000 C   0  0
   34.5280   -8.2370    0.0000 C   0  0
   35.2430   -7.8240    0.0000 C   0  0
   35.9570   -8.2370    0.0000 C   0  0
   35.9570   -9.0620    0.0000 O   0  0
   50.9610  -11.9490    0.0000 C   0  0
   50.9610  -12.7740    0.0000 C   0  0
   51.6760  -13.1870    0.0000 C   0  0
   51.6760  -14.0120    0.0000 C   0  0
   52.3900  -14.4240    0.0000 C   0  0
   52.3900  -15.2490    0.0000 C   0  0
   51.6760  -15.6620    0.0000 C   0  0
   50.9610  -15.2490    0.0000 C   0  0
   50.2470  -15.6620    0.0000 C   0  0
   49.5320  -15.2490    0.0000 C   0  0
   49.5320  -14.4240    0.0000 C   0  0
   48.8180  -14.0120    0.0000 C   0  0
   48.8180  -13.1870    0.0000 C   0  0
   48.1030  -12.7740    0.0000 C   0  0
   48.1030  -11.9490    0.0000 C   0  0
   47.3890  -11.5370    0.0000 C   0  0
   47.3890  -10.7120    0.0000 C   0  0
   46.6740  -10.2990    0.0000 C   0  0
   45.9600  -10.7120    0.0000 O   0  0
   40.9590  -11.9490    0.0000 C   0  0
   40.2440  -11.5370    0.0000 C   0  0
   40.2440  -10.7120    0.0000 C   0  0
   40.9590  -10.2990    0.0000 C   0  0
   41.6730  -10.7120    0.0000 C   0  0
   42.3880  -10.2990    0.0000 C   0  0
   43.1020  -10.7120    0.0000 C   0  0
   43.1020  -11.5370    0.0000 C   0  0
   43.8160  -11.9490    0.0000 C   0  0
   43.8160  -12.7740    0.0000 C   0  0
   43.1020  -13.1870    0.0000 C   0  0
   43.1020  -14.0120    0.0000 C   0  0
   42.3880  -14.4240    0.0000 C   0  0
   41.6730  -14.0120    0.0000 C   0  0
   40.9590  -14.4240    0.0000 C   0  0
   40.2440  -14.0120    0.0000 C   0  0
   40.2440  -13.1870    0.0000 C   0  0
   39.5300  -12.7740    0.0000 C   0  0
   39.5300  -11.9490    0.0000 C   0  0
   38.8150  -11.5370    0.0000 C   0  0
   38.8150  -10.7120    0.0000 C   0  0
   38.1010  -10.2990    0.0000 C   0  0
   37.3860  -10.7120    0.0000 O   0  0
   53.1050   -4.1120    0.0000 C   0  0
   53.8190   -4.5240    0.0000 C   0  0
   53.8190   -5.3490    0.0000 C   0  0
   54.5340   -5.7620    0.0000 C   0  0
   54.5340   -6.5870    0.0000 C   0  0
   55.2480   -6.9990    0.0000 C   0  0
   55.2480   -7.8240    0.0000 C   0  0
   54.5340   -8.2370    0.0000 C   0  0
   53.8190   -7.8240    0.0000 C   0  0
   53.1050   -8.2370    0.0000 C   0  0
   52.3900   -7.8240    0.0000 C   0  0
   51.6760   -8.2370    0.0000 C   0  0
   50.9610   -7.8240    0.0000 C   0  0
   50.2470   -8.2370    0.0000 C   0  0
   49.5320   -7.8240    0.0000 C   0  0
   48.8180   -8.2370    0.0000 C   0  0
   48.1030   -7.8240    0.0000 C   0  0
   47.3890   -8.2370    0.0000 C   0  0
   47.3890   -9.0620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  1
  9 11  1  0
 10 13  1  0
 11 84  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  6
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10289

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16903

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   37.9880   -5.8650    0.0000 C   0  0
   37.2730   -6.2780    0.0000 C   0  0  2  0  0  0
   36.5590   -5.8650    0.0000 C   0  0
   38.7020   -6.2780    0.0000 O   0  0
   35.8440   -6.2780    0.0000 O   0  0
   37.2730   -7.1030    0.0000 O   0  0
   33.7010   -5.8650    0.0000 C   0  0
   32.9860   -5.4530    0.0000 C   0  0  1  0  0  0
   32.9860   -4.6280    0.0000 C   0  0
   34.4150   -5.4530    0.0000 O   0  0
   33.7010   -4.2150    0.0000 O   0  0
   32.2720   -5.8650    0.0000 O   0  0
   35.1300   -5.8650    0.0000 P   0  0
   34.7170   -6.5800    0.0000 O   0  0
   35.5420   -5.1510    0.0000 O   0  0
   40.8450   -5.8650    0.0000 C   0  0
   41.5600   -5.4530    0.0000 C   0  0  1  0  0  0
   42.2740   -5.8650    0.0000 C   0  0
   40.1310   -5.4530    0.0000 O   0  0
   42.9890   -5.4530    0.0000 O   0  0
   41.5600   -4.6280    0.0000 O   0  0
   39.4160   -5.8650    0.0000 P   0  0
   39.0040   -5.1510    0.0000 O   0  0
   39.8290   -6.5800    0.0000 O   0  0
   27.9850   -8.3400    0.0000 C   0  0
   27.2700   -7.9280    0.0000 C   0  0
   26.5560   -8.3400    0.0000 C   0  0
   25.8420   -7.9280    0.0000 C   0  0
   25.1270   -8.3400    0.0000 C   0  0
   24.4130   -7.9280    0.0000 C   0  0
   24.4130   -7.1030    0.0000 C   0  0
   25.1270   -6.6900    0.0000 C   0  0
   25.1270   -5.8650    0.0000 C   0  0
   25.8420   -5.4530    0.0000 C   0  0
   26.5560   -5.8650    0.0000 C   0  0
   27.2700   -5.4530    0.0000 C   0  0
   27.9850   -5.8650    0.0000 C   0  0
   28.6990   -5.4530    0.0000 C   0  0
   29.4140   -5.8650    0.0000 C   0  0
   30.1280   -5.4530    0.0000 C   0  0
   30.8430   -5.8650    0.0000 C   0  0
   31.5570   -5.4530    0.0000 C   0  0
   31.5570   -4.6280    0.0000 O   0  0
   47.2760   -2.9780    0.0000 C   0  0
   47.9900   -3.3900    0.0000 C   0  0
   48.7050   -2.9780    0.0000 C   0  0
   49.4190   -3.3900    0.0000 C   0  0
   50.1340   -2.9780    0.0000 C   0  0
   50.8480   -3.3900    0.0000 C   0  0
   50.8480   -4.2150    0.0000 C   0  0
   50.1340   -4.6280    0.0000 C   0  0
   50.1340   -5.4530    0.0000 C   0  0
   49.4190   -5.8650    0.0000 C   0  0
   48.7050   -5.4530    0.0000 C   0  0
   47.9900   -5.8650    0.0000 C   0  0
   47.2760   -5.4530    0.0000 C   0  0
   46.5610   -5.8650    0.0000 C   0  0
   45.8470   -5.4530    0.0000 C   0  0
   45.1320   -5.8650    0.0000 C   0  0
   44.4180   -5.4530    0.0000 C   0  0
   43.7030   -5.8650    0.0000 C   0  0
   43.7030   -6.6900    0.0000 O   0  0
   27.2700   -2.9780    0.0000 C   0  0
   27.9850   -3.3900    0.0000 C   0  0
   28.6990   -2.9780    0.0000 C   0  0
   29.4140   -3.3900    0.0000 C   0  0
   30.1280   -2.9780    0.0000 C   0  0
   30.8430   -3.3900    0.0000 C   0  0
   31.5570   -2.9780    0.0000 C   0  0
   31.5570   -2.1530    0.0000 C   0  0
   30.8430   -1.7400    0.0000 C   0  0
   30.8430   -0.9150    0.0000 C   0  0
   31.5570   -0.5030    0.0000 C   0  0
   31.5570    0.3220    0.0000 C   0  0
   32.2720    0.7350    0.0000 C   0  0
   32.9860    0.3220    0.0000 C   0  0
   33.7010    0.7350    0.0000 C   0  0
   34.4150    0.3220    0.0000 C   0  0
   34.4150   -0.5030    0.0000 C   0  0
   35.1300   -0.9150    0.0000 C   0  0
   35.1300   -1.7400    0.0000 C   0  0
   34.4150   -2.1530    0.0000 C   0  0
   34.4150   -2.9780    0.0000 C   0  0
   33.7010   -3.3900    0.0000 C   0  0
   32.9860   -2.9780    0.0000 O   0  0
   46.5610    6.5100    0.0000 C   0  0
   46.5610    5.6850    0.0000 C   0  0
   45.8470    5.2720    0.0000 C   0  0
   45.8470    4.4470    0.0000 C   0  0
   45.1320    4.0350    0.0000 C   0  0
   45.1320    3.2100    0.0000 C   0  0
   44.4180    2.7970    0.0000 C   0  0
   44.4180    1.9720    0.0000 C   0  0
   45.1320    1.5600    0.0000 C   0  0
   45.1320    0.7350    0.0000 C   0  0
   44.4180    0.3220    0.0000 C   0  0
   44.4180   -0.5030    0.0000 C   0  0
   43.7030   -0.9150    0.0000 C   0  0
   43.7030   -1.7400    0.0000 C   0  0
   42.9890   -2.1530    0.0000 C   0  0
   42.9890   -2.9780    0.0000 C   0  0
   42.2740   -3.3900    0.0000 C   0  0
   42.2740   -4.2150    0.0000 C   0  0
   42.9890   -4.6280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 84  1  0
 12 42  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10290

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16904

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   36.8400   -6.1650    0.0000 C   0  0
   36.1260   -6.5770    0.0000 C   0  0  2  0  0  0
   35.4110   -6.1650    0.0000 C   0  0
   37.5540   -6.5770    0.0000 O   0  0
   34.6970   -6.5770    0.0000 O   0  0
   36.1260   -7.4020    0.0000 O   0  0
   32.5530   -6.1650    0.0000 C   0  0
   31.8390   -5.7520    0.0000 C   0  0  1  0  0  0
   31.8390   -4.9270    0.0000 C   0  0
   33.2680   -5.7520    0.0000 O   0  0
   32.5530   -4.5150    0.0000 O   0  0
   31.1240   -6.1650    0.0000 O   0  0
   33.9820   -6.1650    0.0000 P   0  0
   33.5700   -6.8790    0.0000 O   0  0
   34.3950   -5.4500    0.0000 O   0  0
   39.6980   -6.1650    0.0000 C   0  0
   40.4120   -5.7520    0.0000 C   0  0  1  0  0  0
   41.1270   -6.1650    0.0000 C   0  0
   38.9830   -5.7520    0.0000 O   0  0
   41.8410   -5.7520    0.0000 O   0  0
   40.4120   -4.9270    0.0000 O   0  0
   38.2690   -6.1650    0.0000 P   0  0
   37.8560   -5.4500    0.0000 O   0  0
   38.6810   -6.8790    0.0000 O   0  0
   26.8370   -2.0400    0.0000 C   0  0
   27.5520   -2.4520    0.0000 C   0  0
   28.2660   -2.0400    0.0000 C   0  0
   28.9810   -2.4520    0.0000 C   0  0
   28.9810   -3.2770    0.0000 C   0  0
   29.6950   -3.6900    0.0000 C   0  0
   30.4100   -3.2770    0.0000 C   0  0
   30.4100   -2.4520    0.0000 C   0  0
   29.6950   -2.0400    0.0000 C   0  0
   29.6950   -1.2150    0.0000 C   0  0
   30.4100   -0.8020    0.0000 C   0  0
   30.4100    0.0230    0.0000 C   0  0
   31.1240    0.4350    0.0000 C   0  0
   31.8390    0.0230    0.0000 C   0  0
   32.5530    0.4350    0.0000 C   0  0
   33.2680    0.0230    0.0000 C   0  0
   33.2680   -0.8020    0.0000 C   0  0
   33.9820   -1.2150    0.0000 C   0  0
   33.9820   -2.0400    0.0000 C   0  0
   33.2680   -2.4520    0.0000 C   0  0
   33.2680   -3.2770    0.0000 C   0  0
   32.5530   -3.6900    0.0000 C   0  0
   31.8390   -3.2770    0.0000 O   0  0
   26.8370   -8.6400    0.0000 C   0  0
   26.1230   -8.2270    0.0000 C   0  0
   25.4080   -8.6400    0.0000 C   0  0
   24.6940   -8.2270    0.0000 C   0  0
   23.9800   -8.6400    0.0000 C   0  0
   23.2650   -8.2270    0.0000 C   0  0
   23.2650   -7.4020    0.0000 C   0  0
   23.9800   -6.9900    0.0000 C   0  0
   23.9800   -6.1650    0.0000 C   0  0
   24.6940   -5.7520    0.0000 C   0  0
   25.4080   -6.1650    0.0000 C   0  0
   26.1230   -5.7520    0.0000 C   0  0
   26.8370   -6.1650    0.0000 C   0  0
   27.5520   -5.7520    0.0000 C   0  0
   28.2660   -6.1650    0.0000 C   0  0
   28.9810   -5.7520    0.0000 C   0  0
   29.6950   -6.1650    0.0000 C   0  0
   30.4100   -5.7520    0.0000 C   0  0
   30.4100   -4.9270    0.0000 O   0  0
   44.6990    4.9730    0.0000 C   0  0
   44.6990    4.1480    0.0000 C   0  0
   43.9850    3.7350    0.0000 C   0  0
   43.9850    2.9100    0.0000 C   0  0
   43.2700    2.4980    0.0000 C   0  0
   43.2700    1.6730    0.0000 C   0  0
   43.9850    1.2600    0.0000 C   0  0
   43.9850    0.4350    0.0000 C   0  0
   43.2700    0.0230    0.0000 C   0  0
   43.2700   -0.8020    0.0000 C   0  0
   42.5560   -1.2150    0.0000 C   0  0
   42.5560   -2.0400    0.0000 C   0  0
   41.8410   -2.4520    0.0000 C   0  0
   41.8410   -3.2770    0.0000 C   0  0
   41.1270   -3.6900    0.0000 C   0  0
   41.1270   -4.5150    0.0000 C   0  0
   41.8410   -4.9270    0.0000 O   0  0
   53.9870   -4.5150    0.0000 C   0  0
   53.2730   -4.9270    0.0000 C   0  0
   52.5580   -4.5150    0.0000 C   0  0
   51.8440   -4.9270    0.0000 C   0  0
   51.1290   -4.5150    0.0000 C   0  0
   50.4150   -4.9270    0.0000 C   0  0
   50.4150   -5.7520    0.0000 C   0  0
   49.7000   -6.1650    0.0000 C   0  0
   48.9860   -5.7520    0.0000 C   0  0
   48.2720   -6.1650    0.0000 C   0  0
   47.5570   -5.7520    0.0000 C   0  0
   46.8430   -6.1650    0.0000 C   0  0
   46.1280   -5.7520    0.0000 C   0  0
   45.4140   -6.1650    0.0000 C   0  0
   44.6990   -5.7520    0.0000 C   0  0
   43.9850   -6.1650    0.0000 C   0  0
   43.2700   -5.7520    0.0000 C   0  0
   42.5560   -6.1650    0.0000 C   0  0
   42.5560   -6.9900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20101  1  0
 21 82  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB10291

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16905

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   36.7060   -6.0720    0.0000 C   0  0
   35.9920   -6.4850    0.0000 C   0  0  2  0  0  0
   35.2770   -6.0720    0.0000 C   0  0
   37.4210   -6.4850    0.0000 O   0  0
   34.5630   -6.4850    0.0000 O   0  0
   35.9920   -7.3100    0.0000 O   0  0
   32.4190   -6.0720    0.0000 C   0  0
   31.7050   -5.6600    0.0000 C   0  0  1  0  0  0
   31.7050   -4.8350    0.0000 C   0  0
   33.1340   -5.6600    0.0000 O   0  0
   32.4190   -4.4220    0.0000 O   0  0
   30.9900   -6.0720    0.0000 O   0  0
   33.8480   -6.0720    0.0000 P   0  0
   33.4360   -6.7870    0.0000 O   0  0
   34.2610   -5.3580    0.0000 O   0  0
   39.5640   -6.0720    0.0000 C   0  0
   40.2790   -5.6600    0.0000 C   0  0  1  0  0  0
   40.9930   -6.0720    0.0000 C   0  0
   38.8500   -5.6600    0.0000 O   0  0
   41.7080   -5.6600    0.0000 O   0  0
   40.2790   -4.8350    0.0000 O   0  0
   38.1350   -6.0720    0.0000 P   0  0
   37.7230   -5.3580    0.0000 O   0  0
   38.5480   -6.7870    0.0000 O   0  0
   26.7040   -1.9470    0.0000 C   0  0
   27.4180   -2.3600    0.0000 C   0  0
   28.1330   -1.9470    0.0000 C   0  0
   28.8470   -2.3600    0.0000 C   0  0
   28.8470   -3.1850    0.0000 C   0  0
   29.5620   -3.5970    0.0000 C   0  0
   30.2760   -3.1850    0.0000 C   0  0
   30.2760   -2.3600    0.0000 C   0  0
   29.5620   -1.9470    0.0000 C   0  0
   29.5620   -1.1220    0.0000 C   0  0
   30.2760   -0.7100    0.0000 C   0  0
   30.2760    0.1150    0.0000 C   0  0
   30.9900    0.5280    0.0000 C   0  0
   31.7050    0.1150    0.0000 C   0  0
   32.4190    0.5280    0.0000 C   0  0
   33.1340    0.1150    0.0000 C   0  0
   33.1340   -0.7100    0.0000 C   0  0
   33.8480   -1.1220    0.0000 C   0  0
   33.8480   -1.9470    0.0000 C   0  0
   33.1340   -2.3600    0.0000 C   0  0
   33.1340   -3.1850    0.0000 C   0  0
   32.4190   -3.5970    0.0000 C   0  0
   31.7050   -3.1850    0.0000 O   0  0
   22.4170  -11.0220    0.0000 C   0  0
   23.1310  -10.6100    0.0000 C   0  0
   23.1310   -9.7850    0.0000 C   0  0
   23.8460   -9.3720    0.0000 C   0  0
   23.8460   -8.5470    0.0000 C   0  0
   23.1310   -8.1350    0.0000 C   0  0
   23.1310   -7.3100    0.0000 C   0  0
   23.8460   -6.8970    0.0000 C   0  0
   23.8460   -6.0720    0.0000 C   0  0
   24.5600   -5.6600    0.0000 C   0  0
   25.2750   -6.0720    0.0000 C   0  0
   25.9890   -5.6600    0.0000 C   0  0
   26.7040   -6.0720    0.0000 C   0  0
   27.4180   -5.6600    0.0000 C   0  0
   28.1330   -6.0720    0.0000 C   0  0
   28.8470   -5.6600    0.0000 C   0  0
   29.5620   -6.0720    0.0000 C   0  0
   30.2760   -5.6600    0.0000 C   0  0
   30.2760   -4.8350    0.0000 O   0  0
   53.8540   -4.4220    0.0000 C   0  0
   53.1390   -4.8350    0.0000 C   0  0
   52.4250   -4.4220    0.0000 C   0  0
   51.7100   -4.8350    0.0000 C   0  0
   50.9960   -4.4220    0.0000 C   0  0
   50.2810   -4.8350    0.0000 C   0  0
   50.2810   -5.6600    0.0000 C   0  0
   49.5670   -6.0720    0.0000 C   0  0
   48.8520   -5.6600    0.0000 C   0  0
   48.1380   -6.0720    0.0000 C   0  0
   47.4230   -5.6600    0.0000 C   0  0
   46.7090   -6.0720    0.0000 C   0  0
   45.9940   -5.6600    0.0000 C   0  0
   45.2800   -6.0720    0.0000 C   0  0
   44.5650   -5.6600    0.0000 C   0  0
   43.8510   -6.0720    0.0000 C   0  0
   43.1360   -5.6600    0.0000 C   0  0
   42.4220   -6.0720    0.0000 C   0  0
   42.4220   -6.8970    0.0000 O   0  0
   45.2800    6.3030    0.0000 C   0  0
   45.2800    5.4780    0.0000 C   0  0
   44.5650    5.0650    0.0000 C   0  0
   44.5650    4.2400    0.0000 C   0  0
   43.8510    3.8280    0.0000 C   0  0
   43.8510    3.0030    0.0000 C   0  0
   44.5650    2.5900    0.0000 C   0  0
   44.5650    1.7650    0.0000 C   0  0
   43.8510    1.3530    0.0000 C   0  0
   43.8510    0.5280    0.0000 C   0  0
   43.1360    0.1150    0.0000 C   0  0
   43.1360   -0.7100    0.0000 C   0  0
   42.4220   -1.1220    0.0000 C   0  0
   42.4220   -1.9470    0.0000 C   0  0
   41.7080   -2.3600    0.0000 C   0  0
   41.7080   -3.1850    0.0000 C   0  0
   40.9930   -3.5970    0.0000 C   0  0
   40.9930   -4.4220    0.0000 C   0  0
   41.7080   -4.8350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10292

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16906

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   36.6830   -6.0860    0.0000 C   0  0
   35.9690   -6.4980    0.0000 C   0  0  2  0  0  0
   35.2540   -6.0860    0.0000 C   0  0
   37.3980   -6.4980    0.0000 O   0  0
   34.5400   -6.4980    0.0000 O   0  0
   35.9690   -7.3230    0.0000 O   0  0
   32.3960   -6.0860    0.0000 C   0  0
   31.6820   -5.6730    0.0000 C   0  0  1  0  0  0
   31.6820   -4.8480    0.0000 C   0  0
   33.1110   -5.6730    0.0000 O   0  0
   32.3960   -4.4360    0.0000 O   0  0
   30.9670   -6.0860    0.0000 O   0  0
   33.8250   -6.0860    0.0000 P   0  0
   33.4130   -6.8000    0.0000 O   0  0
   34.2380   -5.3710    0.0000 O   0  0
   39.5410   -6.0860    0.0000 C   0  0
   40.2550   -5.6730    0.0000 C   0  0  1  0  0  0
   40.9700   -6.0860    0.0000 C   0  0
   38.8260   -5.6730    0.0000 O   0  0
   41.6840   -5.6730    0.0000 O   0  0
   40.2550   -4.8480    0.0000 O   0  0
   38.1120   -6.0860    0.0000 P   0  0
   37.7000   -5.3710    0.0000 O   0  0
   38.5240   -6.8000    0.0000 O   0  0
   26.6800   -1.9610    0.0000 C   0  0
   27.3950   -2.3730    0.0000 C   0  0
   28.1090   -1.9610    0.0000 C   0  0
   28.8240   -2.3730    0.0000 C   0  0
   28.8240   -3.1980    0.0000 C   0  0
   29.5380   -3.6110    0.0000 C   0  0
   30.2530   -3.1980    0.0000 C   0  0
   30.2530   -2.3730    0.0000 C   0  0
   29.5380   -1.9610    0.0000 C   0  0
   29.5380   -1.1360    0.0000 C   0  0
   30.2530   -0.7230    0.0000 C   0  0
   30.2530    0.1020    0.0000 C   0  0
   30.9670    0.5140    0.0000 C   0  0
   31.6820    0.1020    0.0000 C   0  0
   32.3960    0.5140    0.0000 C   0  0
   33.1110    0.1020    0.0000 C   0  0
   33.1110   -0.7230    0.0000 C   0  0
   33.8250   -1.1360    0.0000 C   0  0
   33.8250   -1.9610    0.0000 C   0  0
   33.1110   -2.3730    0.0000 C   0  0
   33.1110   -3.1980    0.0000 C   0  0
   32.3960   -3.6110    0.0000 C   0  0
   31.6820   -3.1980    0.0000 O   0  0
   22.3940  -11.0360    0.0000 C   0  0
   23.1080  -10.6230    0.0000 C   0  0
   23.1080   -9.7980    0.0000 C   0  0
   23.8230   -9.3860    0.0000 C   0  0
   23.8230   -8.5610    0.0000 C   0  0
   23.1080   -8.1480    0.0000 C   0  0
   23.1080   -7.3230    0.0000 C   0  0
   23.8230   -6.9110    0.0000 C   0  0
   23.8230   -6.0860    0.0000 C   0  0
   24.5370   -5.6730    0.0000 C   0  0
   25.2520   -6.0860    0.0000 C   0  0
   25.9660   -5.6730    0.0000 C   0  0
   26.6800   -6.0860    0.0000 C   0  0
   27.3950   -5.6730    0.0000 C   0  0
   28.1090   -6.0860    0.0000 C   0  0
   28.8240   -5.6730    0.0000 C   0  0
   29.5380   -6.0860    0.0000 C   0  0
   30.2530   -5.6730    0.0000 C   0  0
   30.2530   -4.8480    0.0000 O   0  0
   53.8300   -4.4360    0.0000 C   0  0
   53.1160   -4.8480    0.0000 C   0  0
   52.4010   -4.4360    0.0000 C   0  0
   51.6870   -4.8480    0.0000 C   0  0
   50.9720   -4.4360    0.0000 C   0  0
   50.2580   -4.8480    0.0000 C   0  0
   50.2580   -5.6730    0.0000 C   0  0
   49.5440   -6.0860    0.0000 C   0  0
   48.8290   -5.6730    0.0000 C   0  0
   48.1150   -6.0860    0.0000 C   0  0
   47.4000   -5.6730    0.0000 C   0  0
   46.6860   -6.0860    0.0000 C   0  0
   45.9710   -5.6730    0.0000 C   0  0
   45.2570   -6.0860    0.0000 C   0  0
   44.5420   -5.6730    0.0000 C   0  0
   43.8280   -6.0860    0.0000 C   0  0
   43.1130   -5.6730    0.0000 C   0  0
   42.3990   -6.0860    0.0000 C   0  0
   42.3990   -6.9110    0.0000 O   0  0
   45.2570    6.2890    0.0000 C   0  0
   45.2570    5.4640    0.0000 C   0  0
   44.5420    5.0520    0.0000 C   0  0
   44.5420    4.2270    0.0000 C   0  0
   43.8280    3.8140    0.0000 C   0  0
   43.8280    2.9890    0.0000 C   0  0
   43.1130    2.5770    0.0000 C   0  0
   43.1130    1.7520    0.0000 C   0  0
   43.8280    1.3390    0.0000 C   0  0
   43.8280    0.5140    0.0000 C   0  0
   43.1130    0.1020    0.0000 C   0  0
   43.1130   -0.7230    0.0000 C   0  0
   42.3990   -1.1360    0.0000 C   0  0
   42.3990   -1.9610    0.0000 C   0  0
   41.6840   -2.3730    0.0000 C   0  0
   41.6840   -3.1980    0.0000 C   0  0
   40.9700   -3.6110    0.0000 C   0  0
   40.9700   -4.4360    0.0000 C   0  0
   41.6840   -4.8480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10293

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16907

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   38.1870   -1.5640    0.0000 C   0  0
   37.4720   -1.9770    0.0000 C   0  0  2  0  0  0
   36.7580   -1.5640    0.0000 C   0  0
   38.9010   -1.9770    0.0000 O   0  0
   36.0430   -1.9770    0.0000 O   0  0
   37.4720   -2.8020    0.0000 O   0  0
   33.9000   -1.5640    0.0000 C   0  0
   33.1860   -1.1520    0.0000 C   0  0  1  0  0  0
   33.1860   -0.3270    0.0000 C   0  0
   34.6140   -1.1520    0.0000 O   0  0
   33.9000    0.0860    0.0000 O   0  0
   32.4710   -1.5640    0.0000 O   0  0
   35.3290   -1.5640    0.0000 P   0  0
   34.9160   -2.2790    0.0000 O   0  0
   35.7410   -0.8500    0.0000 O   0  0
   41.0450   -1.5640    0.0000 C   0  0
   41.7590   -1.1520    0.0000 C   0  0  1  0  0  0
   42.4740   -1.5640    0.0000 C   0  0
   40.3300   -1.1520    0.0000 O   0  0
   43.1880   -1.1520    0.0000 O   0  0
   41.7590   -0.3270    0.0000 O   0  0
   39.6160   -1.5640    0.0000 P   0  0
   39.2030   -0.8500    0.0000 O   0  0
   40.0280   -2.2790    0.0000 O   0  0
   28.1840    2.5600    0.0000 C   0  0
   28.8990    2.1480    0.0000 C   0  0
   29.6130    2.5600    0.0000 C   0  0
   30.3280    2.1480    0.0000 C   0  0
   30.3280    1.3230    0.0000 C   0  0
   31.0420    0.9100    0.0000 C   0  0
   31.7570    1.3230    0.0000 C   0  0
   31.7570    2.1480    0.0000 C   0  0
   31.0420    2.5600    0.0000 C   0  0
   31.0420    3.3860    0.0000 C   0  0
   31.7570    3.7980    0.0000 C   0  0
   31.7570    4.6230    0.0000 C   0  0
   32.4710    5.0360    0.0000 C   0  0
   33.1860    4.6230    0.0000 C   0  0
   33.9000    5.0360    0.0000 C   0  0
   34.6140    4.6230    0.0000 C   0  0
   34.6140    3.7980    0.0000 C   0  0
   35.3290    3.3860    0.0000 C   0  0
   35.3290    2.5600    0.0000 C   0  0
   34.6140    2.1480    0.0000 C   0  0
   34.6140    1.3230    0.0000 C   0  0
   33.9000    0.9100    0.0000 C   0  0
   33.1860    1.3230    0.0000 O   0  0
   28.1840   -4.0400    0.0000 C   0  0
   27.4700   -3.6270    0.0000 C   0  0
   26.7550   -4.0400    0.0000 C   0  0
   26.0410   -3.6270    0.0000 C   0  0
   25.3260   -4.0400    0.0000 C   0  0
   24.6120   -3.6270    0.0000 C   0  0
   24.6120   -2.8020    0.0000 C   0  0
   25.3260   -2.3900    0.0000 C   0  0
   25.3260   -1.5640    0.0000 C   0  0
   26.0410   -1.1520    0.0000 C   0  0
   26.7550   -1.5640    0.0000 C   0  0
   27.4700   -1.1520    0.0000 C   0  0
   28.1840   -1.5640    0.0000 C   0  0
   28.8990   -1.1520    0.0000 C   0  0
   29.6130   -1.5640    0.0000 C   0  0
   30.3280   -1.1520    0.0000 C   0  0
   31.0420   -1.5640    0.0000 C   0  0
   31.7570   -1.1520    0.0000 C   0  0
   31.7570   -0.3270    0.0000 O   0  0
   46.0460    9.5730    0.0000 C   0  0
   46.0460    8.7480    0.0000 C   0  0
   45.3320    8.3360    0.0000 C   0  0
   45.3320    7.5100    0.0000 C   0  0
   44.6170    7.0980    0.0000 C   0  0
   44.6170    6.2730    0.0000 C   0  0
   45.3320    5.8600    0.0000 C   0  0
   45.3320    5.0360    0.0000 C   0  0
   44.6170    4.6230    0.0000 C   0  0
   44.6170    3.7980    0.0000 C   0  0
   43.9030    3.3860    0.0000 C   0  0
   43.9030    2.5600    0.0000 C   0  0
   43.1880    2.1480    0.0000 C   0  0
   43.1880    1.3230    0.0000 C   0  0
   42.4740    0.9100    0.0000 C   0  0
   42.4740    0.0860    0.0000 C   0  0
   43.1880   -0.3270    0.0000 O   0  0
   55.3340    0.0860    0.0000 C   0  0
   54.6200   -0.3270    0.0000 C   0  0
   53.9050    0.0860    0.0000 C   0  0
   53.1910   -0.3270    0.0000 C   0  0
   52.4760    0.0860    0.0000 C   0  0
   51.7620   -0.3270    0.0000 C   0  0
   51.0470    0.0860    0.0000 C   0  0
   50.3330   -0.3270    0.0000 C   0  0
   50.3330   -1.1520    0.0000 C   0  0
   49.6180   -1.5640    0.0000 C   0  0
   48.9040   -1.1520    0.0000 C   0  0
   48.1890   -1.5640    0.0000 C   0  0
   47.4750   -1.1520    0.0000 C   0  0
   46.7600   -1.5640    0.0000 C   0  0
   46.0460   -1.1520    0.0000 C   0  0
   45.3320   -1.5640    0.0000 C   0  0
   44.6170   -1.1520    0.0000 C   0  0
   43.9030   -1.5640    0.0000 C   0  0
   43.9030   -2.3900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20101  1  0
 21 82  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10294

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
16908

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   40.2740   -8.2510    0.0000 C   0  0
   39.5590   -7.8380    0.0000 C   0  0  1  0  0  0
   38.8440   -8.2510    0.0000 C   0  0
   40.9880   -7.8380    0.0000 O   0  0
   38.1300   -7.8380    0.0000 O   0  0
   39.5590   -7.0130    0.0000 O   0  0
   35.9870   -8.2510    0.0000 C   0  0
   35.2720   -8.6630    0.0000 C   0  0  1  0  0  0
   35.2720   -9.4880    0.0000 C   0  0
   36.7010   -8.6630    0.0000 O   0  0
   34.5580   -9.9010    0.0000 O   0  0
   34.5580   -8.2510    0.0000 O   0  0
   37.4160   -8.2510    0.0000 P   0  0
   37.0030   -7.5360    0.0000 O   0  0
   37.8280   -8.9650    0.0000 O   0  0
   43.1310   -8.2510    0.0000 C   0  0
   43.8460   -8.6630    0.0000 C   0  0  1  0  0  0
   43.8460   -9.4880    0.0000 C   0  0
   42.4170   -8.6630    0.0000 O   0  0
   44.5600   -9.9010    0.0000 O   0  0
   44.5600   -8.2510    0.0000 O   0  0
   41.7020   -8.2510    0.0000 P   0  0
   41.2900   -8.9650    0.0000 O   0  0
   42.1150   -7.5360    0.0000 O   0  0
   40.2740  -12.3760    0.0000 C   0  0
   39.5590  -11.9630    0.0000 C   0  0
   38.8440  -12.3760    0.0000 C   0  0
   38.1300  -11.9630    0.0000 C   0  0
   38.1300  -11.1380    0.0000 C   0  0
   37.4160  -10.7260    0.0000 C   0  0
   36.7010  -11.1380    0.0000 C   0  0
   36.7010  -11.9630    0.0000 C   0  0
   37.4160  -12.3760    0.0000 C   0  0
   37.4160  -13.2010    0.0000 C   0  0
   36.7010  -13.6130    0.0000 C   0  0
   36.7010  -14.4380    0.0000 C   0  0
   35.9870  -14.8510    0.0000 C   0  0
   35.2720  -14.4380    0.0000 C   0  0
   34.5580  -14.8510    0.0000 C   0  0
   33.8430  -14.4380    0.0000 C   0  0
   33.8430  -13.6130    0.0000 C   0  0
   33.1290  -13.2010    0.0000 C   0  0
   33.1290  -12.3760    0.0000 C   0  0
   33.8430  -11.9630    0.0000 C   0  0
   33.8430  -11.1380    0.0000 C   0  0
   34.5580  -10.7260    0.0000 C   0  0
   35.2720  -11.1380    0.0000 O   0  0
   28.8420   -3.3010    0.0000 C   0  0
   28.1280   -3.7130    0.0000 C   0  0
   28.1280   -4.5380    0.0000 C   0  0
   27.4130   -4.9510    0.0000 C   0  0
   27.4130   -5.7760    0.0000 C   0  0
   26.6980   -6.1880    0.0000 C   0  0
   26.6980   -7.0130    0.0000 C   0  0
   27.4130   -7.4260    0.0000 C   0  0
   27.4130   -8.2510    0.0000 C   0  0
   28.1280   -8.6630    0.0000 C   0  0
   28.8420   -8.2510    0.0000 C   0  0
   29.5560   -8.6630    0.0000 C   0  0
   30.2710   -8.2510    0.0000 C   0  0
   30.9850   -8.6630    0.0000 C   0  0
   31.7000   -8.2510    0.0000 C   0  0
   32.4140   -8.6630    0.0000 C   0  0
   33.1290   -8.2510    0.0000 C   0  0
   33.8430   -8.6630    0.0000 C   0  0
   33.8430   -9.4880    0.0000 O   0  0
   51.7050  -19.8010    0.0000 C   0  0
   50.9900  -19.3880    0.0000 C   0  0
   50.9900  -18.5630    0.0000 C   0  0
   50.2760  -18.1510    0.0000 C   0  0
   50.2760  -17.3260    0.0000 C   0  0
   49.5620  -16.9130    0.0000 C   0  0
   49.5620  -16.0880    0.0000 C   0  0
   48.8470  -15.6760    0.0000 C   0  0
   48.1330  -16.0880    0.0000 C   0  0
   47.4180  -15.6760    0.0000 C   0  0
   47.4180  -14.8510    0.0000 C   0  0
   46.7040  -14.4380    0.0000 C   0  0
   46.7040  -13.6130    0.0000 C   0  0
   45.9890  -13.2010    0.0000 C   0  0
   45.9890  -12.3760    0.0000 C   0  0
   45.2750  -11.9630    0.0000 C   0  0
   45.2750  -11.1380    0.0000 C   0  0
   44.5600  -10.7260    0.0000 C   0  0
   43.8460  -11.1380    0.0000 O   0  0
   56.7060   -7.0130    0.0000 C   0  0
   55.9920   -7.4260    0.0000 C   0  0
   55.2770   -7.0130    0.0000 C   0  0
   54.5630   -7.4260    0.0000 C   0  0
   53.8480   -7.0130    0.0000 C   0  0
   53.1340   -7.4260    0.0000 C   0  0
   53.1340   -8.2510    0.0000 C   0  0
   52.4200   -8.6630    0.0000 C   0  0
   51.7050   -8.2510    0.0000 C   0  0
   50.9900   -8.6630    0.0000 C   0  0
   50.2760   -8.2510    0.0000 C   0  0
   49.5620   -8.6630    0.0000 C   0  0
   48.8470   -8.2510    0.0000 C   0  0
   48.1330   -8.6630    0.0000 C   0  0
   47.4180   -8.2510    0.0000 C   0  0
   46.7040   -8.6630    0.0000 C   0  0
   45.9890   -8.2510    0.0000 C   0  0
   45.2750   -8.6630    0.0000 C   0  0
   45.2750   -9.4880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10295

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16909

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   37.7090   -2.2830    0.0000 C   0  0
   36.9940   -2.6950    0.0000 C   0  0  2  0  0  0
   36.2800   -2.2830    0.0000 C   0  0
   38.4230   -2.6950    0.0000 O   0  0
   35.5650   -2.6950    0.0000 O   0  0
   36.9940   -3.5200    0.0000 O   0  0
   33.4220   -2.2830    0.0000 C   0  0
   32.7070   -1.8700    0.0000 C   0  0  1  0  0  0
   32.7070   -1.0450    0.0000 C   0  0
   34.1360   -1.8700    0.0000 O   0  0
   33.4220   -0.6330    0.0000 O   0  0
   31.9930   -2.2830    0.0000 O   0  0
   34.8510   -2.2830    0.0000 P   0  0
   34.4380   -2.9970    0.0000 O   0  0
   35.2630   -1.5680    0.0000 O   0  0
   40.5670   -2.2830    0.0000 C   0  0
   41.2810   -1.8700    0.0000 C   0  0  1  0  0  0
   41.9960   -2.2830    0.0000 C   0  0
   39.8520   -1.8700    0.0000 O   0  0
   42.7100   -1.8700    0.0000 O   0  0
   41.2810   -1.0450    0.0000 O   0  0
   39.1380   -2.2830    0.0000 P   0  0
   38.7250   -1.5680    0.0000 O   0  0
   39.5500   -2.9970    0.0000 O   0  0
   27.7060    1.8420    0.0000 C   0  0
   28.4210    1.4300    0.0000 C   0  0
   29.1350    1.8420    0.0000 C   0  0
   29.8500    1.4300    0.0000 C   0  0
   29.8500    0.6050    0.0000 C   0  0
   30.5640    0.1920    0.0000 C   0  0
   31.2780    0.6050    0.0000 C   0  0
   31.2780    1.4300    0.0000 C   0  0
   30.5640    1.8420    0.0000 C   0  0
   30.5640    2.6670    0.0000 C   0  0
   31.2780    3.0800    0.0000 C   0  0
   31.2780    3.9050    0.0000 C   0  0
   31.9930    4.3170    0.0000 C   0  0
   32.7070    3.9050    0.0000 C   0  0
   33.4220    4.3170    0.0000 C   0  0
   34.1360    3.9050    0.0000 C   0  0
   34.1360    3.0800    0.0000 C   0  0
   34.8510    2.6670    0.0000 C   0  0
   34.8510    1.8420    0.0000 C   0  0
   34.1360    1.4300    0.0000 C   0  0
   34.1360    0.6050    0.0000 C   0  0
   33.4220    0.1920    0.0000 C   0  0
   32.7070    0.6050    0.0000 O   0  0
   23.4190   -7.2330    0.0000 C   0  0
   24.1340   -6.8200    0.0000 C   0  0
   24.1340   -5.9950    0.0000 C   0  0
   24.8480   -5.5830    0.0000 C   0  0
   24.8480   -4.7580    0.0000 C   0  0
   24.1340   -4.3450    0.0000 C   0  0
   24.1340   -3.5200    0.0000 C   0  0
   24.8480   -3.1080    0.0000 C   0  0
   24.8480   -2.2830    0.0000 C   0  0
   25.5630   -1.8700    0.0000 C   0  0
   26.2770   -2.2830    0.0000 C   0  0
   26.9920   -1.8700    0.0000 C   0  0
   27.7060   -2.2830    0.0000 C   0  0
   28.4210   -1.8700    0.0000 C   0  0
   29.1350   -2.2830    0.0000 C   0  0
   29.8500   -1.8700    0.0000 C   0  0
   30.5640   -2.2830    0.0000 C   0  0
   31.2780   -1.8700    0.0000 C   0  0
   31.2780   -1.0450    0.0000 O   0  0
   54.8560   -0.6330    0.0000 C   0  0
   54.1420   -1.0450    0.0000 C   0  0
   53.4270   -0.6330    0.0000 C   0  0
   52.7130   -1.0450    0.0000 C   0  0
   51.9980   -0.6330    0.0000 C   0  0
   51.2840   -1.0450    0.0000 C   0  0
   50.5690   -0.6330    0.0000 C   0  0
   49.8550   -1.0450    0.0000 C   0  0
   49.8550   -1.8700    0.0000 C   0  0
   49.1400   -2.2830    0.0000 C   0  0
   48.4260   -1.8700    0.0000 C   0  0
   47.7110   -2.2830    0.0000 C   0  0
   46.9970   -1.8700    0.0000 C   0  0
   46.2820   -2.2830    0.0000 C   0  0
   45.5680   -1.8700    0.0000 C   0  0
   44.8530   -2.2830    0.0000 C   0  0
   44.1390   -1.8700    0.0000 C   0  0
   43.4240   -2.2830    0.0000 C   0  0
   43.4240   -3.1080    0.0000 O   0  0
   46.2820   10.0920    0.0000 C   0  0
   46.2820    9.2670    0.0000 C   0  0
   45.5680    8.8550    0.0000 C   0  0
   45.5680    8.0300    0.0000 C   0  0
   44.8530    7.6170    0.0000 C   0  0
   44.8530    6.7920    0.0000 C   0  0
   44.1390    6.3800    0.0000 C   0  0
   44.1390    5.5550    0.0000 C   0  0
   44.8530    5.1420    0.0000 C   0  0
   44.8530    4.3170    0.0000 C   0  0
   44.1390    3.9050    0.0000 C   0  0
   44.1390    3.0800    0.0000 C   0  0
   43.4240    2.6670    0.0000 C   0  0
   43.4240    1.8420    0.0000 C   0  0
   42.7100    1.4300    0.0000 C   0  0
   42.7100    0.6050    0.0000 C   0  0
   41.9960    0.1920    0.0000 C   0  0
   41.9960   -0.6330    0.0000 C   0  0
   42.7100   -1.0450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10296

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
16910

> <Molecular_Formula>
C85H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1501.003529

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   37.9390   -1.6260    0.0000 C   0  0
   37.2250   -2.0380    0.0000 C   0  0  2  0  0  0
   36.5100   -1.6260    0.0000 C   0  0
   38.6540   -2.0380    0.0000 O   0  0
   35.7960   -2.0380    0.0000 O   0  0
   37.2250   -2.8630    0.0000 O   0  0
   33.6520   -1.6260    0.0000 C   0  0
   32.9380   -1.2130    0.0000 C   0  0  1  0  0  0
   32.9380   -0.3880    0.0000 C   0  0
   34.3670   -1.2130    0.0000 O   0  0
   33.6520    0.0240    0.0000 O   0  0
   32.2240   -1.6260    0.0000 O   0  0
   35.0810   -1.6260    0.0000 P   0  0
   34.6690   -2.3400    0.0000 O   0  0
   35.4940   -0.9110    0.0000 O   0  0
   40.7970   -1.6260    0.0000 C   0  0
   41.5120   -1.2130    0.0000 C   0  0  1  0  0  0
   42.2260   -1.6260    0.0000 C   0  0
   40.0830   -1.2130    0.0000 O   0  0
   42.9410   -1.2130    0.0000 O   0  0
   41.5120   -0.3880    0.0000 O   0  0
   39.3680   -1.6260    0.0000 P   0  0
   38.9560   -0.9110    0.0000 O   0  0
   39.7810   -2.3400    0.0000 O   0  0
   27.9370    2.4990    0.0000 C   0  0
   28.6510    2.0870    0.0000 C   0  0
   29.3660    2.4990    0.0000 C   0  0
   30.0800    2.0870    0.0000 C   0  0
   30.0800    1.2620    0.0000 C   0  0
   30.7950    0.8490    0.0000 C   0  0
   31.5090    1.2620    0.0000 C   0  0
   31.5090    2.0870    0.0000 C   0  0
   30.7950    2.4990    0.0000 C   0  0
   30.7950    3.3240    0.0000 C   0  0
   31.5090    3.7370    0.0000 C   0  0
   31.5090    4.5620    0.0000 C   0  0
   32.2240    4.9740    0.0000 C   0  0
   32.9380    4.5620    0.0000 C   0  0
   33.6520    4.9740    0.0000 C   0  0
   34.3670    4.5620    0.0000 C   0  0
   34.3670    3.7370    0.0000 C   0  0
   35.0810    3.3240    0.0000 C   0  0
   35.0810    2.4990    0.0000 C   0  0
   34.3670    2.0870    0.0000 C   0  0
   34.3670    1.2620    0.0000 C   0  0
   33.6520    0.8490    0.0000 C   0  0
   32.9380    1.2620    0.0000 O   0  0
   27.9370   -4.1010    0.0000 C   0  0
   27.2220   -3.6880    0.0000 C   0  0
   26.5080   -4.1010    0.0000 C   0  0
   25.7930   -3.6880    0.0000 C   0  0
   25.0790   -4.1010    0.0000 C   0  0
   24.3640   -3.6880    0.0000 C   0  0
   24.3640   -2.8630    0.0000 C   0  0
   25.0790   -2.4510    0.0000 C   0  0
   25.0790   -1.6260    0.0000 C   0  0
   25.7930   -1.2130    0.0000 C   0  0
   26.5080   -1.6260    0.0000 C   0  0
   27.2220   -1.2130    0.0000 C   0  0
   27.9370   -1.6260    0.0000 C   0  0
   28.6510   -1.2130    0.0000 C   0  0
   29.3660   -1.6260    0.0000 C   0  0
   30.0800   -1.2130    0.0000 C   0  0
   30.7950   -1.6260    0.0000 C   0  0
   31.5090   -1.2130    0.0000 C   0  0
   31.5090   -0.3880    0.0000 O   0  0
   47.2270    1.2620    0.0000 C   0  0
   47.9420    0.8490    0.0000 C   0  0
   48.6560    1.2620    0.0000 C   0  0
   49.3710    0.8490    0.0000 C   0  0
   50.0850    1.2620    0.0000 C   0  0
   50.8000    0.8490    0.0000 C   0  0
   50.8000    0.0240    0.0000 C   0  0
   50.0850   -0.3880    0.0000 C   0  0
   50.0850   -1.2130    0.0000 C   0  0
   49.3710   -1.6260    0.0000 C   0  0
   48.6560   -1.2130    0.0000 C   0  0
   47.9420   -1.6260    0.0000 C   0  0
   47.2270   -1.2130    0.0000 C   0  0
   46.5130   -1.6260    0.0000 C   0  0
   45.7980   -1.2130    0.0000 C   0  0
   45.0840   -1.6260    0.0000 C   0  0
   44.3700   -1.2130    0.0000 C   0  0
   43.6550   -1.6260    0.0000 C   0  0
   43.6550   -2.4510    0.0000 O   0  0
   45.7980    9.5120    0.0000 C   0  0
   45.7980    8.6870    0.0000 C   0  0
   45.0840    8.2740    0.0000 C   0  0
   45.0840    7.4490    0.0000 C   0  0
   44.3700    7.0370    0.0000 C   0  0
   44.3700    6.2120    0.0000 C   0  0
   45.0840    5.7990    0.0000 C   0  0
   45.0840    4.9740    0.0000 C   0  0
   44.3700    4.5620    0.0000 C   0  0
   44.3700    3.7370    0.0000 C   0  0
   43.6550    3.3240    0.0000 C   0  0
   43.6550    2.4990    0.0000 C   0  0
   42.9410    2.0870    0.0000 C   0  0
   42.9410    1.2620    0.0000 C   0  0
   42.2260    0.8490    0.0000 C   0  0
   42.2260    0.0240    0.0000 C   0  0
   42.9410   -0.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21101  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10297

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16911

> <Molecular_Formula>
C83H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1470.956579

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   40.1000   -8.0700    0.0000 C   0  0
   39.3860   -7.6580    0.0000 C   0  0  1  0  0  0
   38.6710   -8.0700    0.0000 C   0  0
   40.8140   -7.6580    0.0000 O   0  0
   37.9570   -7.6580    0.0000 O   0  0
   39.3860   -6.8330    0.0000 O   0  0
   35.8130   -8.0700    0.0000 C   0  0
   35.0990   -8.4830    0.0000 C   0  0  1  0  0  0
   35.0990   -9.3080    0.0000 C   0  0
   36.5280   -8.4830    0.0000 O   0  0
   34.3840   -9.7200    0.0000 O   0  0
   34.3840   -8.0700    0.0000 O   0  0
   37.2420   -8.0700    0.0000 P   0  0
   36.8300   -7.3560    0.0000 O   0  0
   37.6550   -8.7850    0.0000 O   0  0
   42.9580   -8.0700    0.0000 C   0  0
   43.6720   -8.4830    0.0000 C   0  0  1  0  0  0
   43.6720   -9.3080    0.0000 C   0  0
   42.2430   -8.4830    0.0000 O   0  0
   44.3870   -9.7200    0.0000 O   0  0
   44.3870   -8.0700    0.0000 O   0  0
   41.5290   -8.0700    0.0000 P   0  0
   41.1160   -8.7850    0.0000 O   0  0
   41.9410   -7.3560    0.0000 O   0  0
   40.1000  -12.1950    0.0000 C   0  0
   39.3860  -11.7830    0.0000 C   0  0
   38.6710  -12.1950    0.0000 C   0  0
   37.9570  -11.7830    0.0000 C   0  0
   37.9570  -10.9580    0.0000 C   0  0
   37.2420  -10.5450    0.0000 C   0  0
   36.5280  -10.9580    0.0000 C   0  0
   36.5280  -11.7830    0.0000 C   0  0
   37.2420  -12.1950    0.0000 C   0  0
   37.2420  -13.0200    0.0000 C   0  0
   36.5280  -13.4330    0.0000 C   0  0
   36.5280  -14.2580    0.0000 C   0  0
   35.8130  -14.6700    0.0000 C   0  0
   35.0990  -14.2580    0.0000 C   0  0
   34.3840  -14.6700    0.0000 C   0  0
   33.6700  -14.2580    0.0000 C   0  0
   33.6700  -13.4330    0.0000 C   0  0
   32.9550  -13.0200    0.0000 C   0  0
   32.9550  -12.1950    0.0000 C   0  0
   33.6700  -11.7830    0.0000 C   0  0
   33.6700  -10.9580    0.0000 C   0  0
   34.3840  -10.5450    0.0000 C   0  0
   35.0990  -10.9580    0.0000 O   0  0
   28.6680   -3.1200    0.0000 C   0  0
   27.9540   -3.5330    0.0000 C   0  0
   27.9540   -4.3580    0.0000 C   0  0
   27.2400   -4.7700    0.0000 C   0  0
   27.2400   -5.5950    0.0000 C   0  0
   26.5250   -6.0080    0.0000 C   0  0
   26.5250   -6.8330    0.0000 C   0  0
   27.2400   -7.2450    0.0000 C   0  0
   27.2400   -8.0700    0.0000 C   0  0
   27.9540   -8.4830    0.0000 C   0  0
   28.6680   -8.0700    0.0000 C   0  0
   29.3830   -8.4830    0.0000 C   0  0
   30.0970   -8.0700    0.0000 C   0  0
   30.8120   -8.4830    0.0000 C   0  0
   31.5260   -8.0700    0.0000 C   0  0
   32.2410   -8.4830    0.0000 C   0  0
   32.9550   -8.0700    0.0000 C   0  0
   33.6700   -8.4830    0.0000 C   0  0
   33.6700   -9.3080    0.0000 O   0  0
   48.6740  -12.1950    0.0000 C   0  0
   48.6740  -13.0200    0.0000 C   0  0
   49.3880  -13.4330    0.0000 C   0  0
   49.3880  -14.2580    0.0000 C   0  0
   50.1030  -14.6700    0.0000 C   0  0
   50.1030  -15.4950    0.0000 C   0  0
   49.3880  -15.9080    0.0000 C   0  0
   48.6740  -15.4950    0.0000 C   0  0
   47.9590  -15.9080    0.0000 C   0  0
   47.2450  -15.4950    0.0000 C   0  0
   47.2450  -14.6700    0.0000 C   0  0
   46.5300  -14.2580    0.0000 C   0  0
   46.5300  -13.4330    0.0000 C   0  0
   45.8160  -13.0200    0.0000 C   0  0
   45.8160  -12.1950    0.0000 C   0  0
   45.1010  -11.7830    0.0000 C   0  0
   45.1010  -10.9580    0.0000 C   0  0
   44.3870  -10.5450    0.0000 C   0  0
   43.6720  -10.9580    0.0000 O   0  0
   56.5330   -6.8330    0.0000 C   0  0
   55.8180   -7.2450    0.0000 C   0  0
   55.1040   -6.8330    0.0000 C   0  0
   54.3890   -7.2450    0.0000 C   0  0
   53.6750   -6.8330    0.0000 C   0  0
   52.9600   -7.2450    0.0000 C   0  0
   52.9600   -8.0700    0.0000 C   0  0
   52.2460   -8.4830    0.0000 C   0  0
   51.5320   -8.0700    0.0000 C   0  0
   50.8170   -8.4830    0.0000 C   0  0
   50.1030   -8.0700    0.0000 C   0  0
   49.3880   -8.4830    0.0000 C   0  0
   48.6740   -8.0700    0.0000 C   0  0
   47.9590   -8.4830    0.0000 C   0  0
   47.2450   -8.0700    0.0000 C   0  0
   46.5300   -8.4830    0.0000 C   0  0
   45.8160   -8.0700    0.0000 C   0  0
   45.1010   -8.4830    0.0000 C   0  0
   45.1010   -9.3080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
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 17 18  1  0
 17 21  1  0
 18 20  1  0
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 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
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 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10298

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16912

> <Molecular_Formula>
C85H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1498.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   39.1760   -1.6770    0.0000 C   0  0
   38.4620   -2.0890    0.0000 C   0  0  2  0  0  0
   37.7470   -1.6770    0.0000 C   0  0
   39.8910   -2.0890    0.0000 O   0  0
   37.0330   -2.0890    0.0000 O   0  0
   38.4620   -2.9140    0.0000 O   0  0
   34.8890   -1.6770    0.0000 C   0  0
   34.1750   -1.2640    0.0000 C   0  0  1  0  0  0
   34.1750   -0.4390    0.0000 C   0  0
   35.6040   -1.2640    0.0000 O   0  0
   34.8890   -0.0270    0.0000 O   0  0
   33.4600   -1.6770    0.0000 O   0  0
   36.3180   -1.6770    0.0000 P   0  0
   35.9060   -2.3910    0.0000 O   0  0
   36.7310   -0.9620    0.0000 O   0  0
   42.0340   -1.6770    0.0000 C   0  0
   42.7480   -1.2640    0.0000 C   0  0  1  0  0  0
   43.4630   -1.6770    0.0000 C   0  0
   41.3200   -1.2640    0.0000 O   0  0
   44.1770   -1.2640    0.0000 O   0  0
   42.7480   -0.4390    0.0000 O   0  0
   40.6050   -1.6770    0.0000 P   0  0
   40.1930   -0.9620    0.0000 O   0  0
   41.0180   -2.3910    0.0000 O   0  0
   29.1740    2.4480    0.0000 C   0  0
   29.8880    2.0360    0.0000 C   0  0
   30.6020    2.4480    0.0000 C   0  0
   31.3170    2.0360    0.0000 C   0  0
   31.3170    1.2110    0.0000 C   0  0
   32.0310    0.7980    0.0000 C   0  0
   32.7460    1.2110    0.0000 C   0  0
   32.7460    2.0360    0.0000 C   0  0
   32.0310    2.4480    0.0000 C   0  0
   32.0310    3.2730    0.0000 C   0  0
   32.7460    3.6860    0.0000 C   0  0
   32.7460    4.5110    0.0000 C   0  0
   33.4600    4.9230    0.0000 C   0  0
   34.1750    4.5110    0.0000 C   0  0
   34.8890    4.9230    0.0000 C   0  0
   35.6040    4.5110    0.0000 C   0  0
   35.6040    3.6860    0.0000 C   0  0
   36.3180    3.2730    0.0000 C   0  0
   36.3180    2.4480    0.0000 C   0  0
   35.6040    2.0360    0.0000 C   0  0
   35.6040    1.2110    0.0000 C   0  0
   34.8890    0.7980    0.0000 C   0  0
   34.1750    1.2110    0.0000 O   0  0
   29.1740   -4.1520    0.0000 C   0  0
   28.4590   -3.7390    0.0000 C   0  0
   27.7450   -4.1520    0.0000 C   0  0
   27.0300   -3.7390    0.0000 C   0  0
   26.3160   -4.1520    0.0000 C   0  0
   25.6010   -3.7390    0.0000 C   0  0
   25.6010   -2.9140    0.0000 C   0  0
   26.3160   -2.5020    0.0000 C   0  0
   26.3160   -1.6770    0.0000 C   0  0
   27.0300   -1.2640    0.0000 C   0  0
   27.7450   -1.6770    0.0000 C   0  0
   28.4590   -1.2640    0.0000 C   0  0
   29.1740   -1.6770    0.0000 C   0  0
   29.8880   -1.2640    0.0000 C   0  0
   30.6020   -1.6770    0.0000 C   0  0
   31.3170   -1.2640    0.0000 C   0  0
   32.0310   -1.6770    0.0000 C   0  0
   32.7460   -1.2640    0.0000 C   0  0
   32.7460   -0.4390    0.0000 O   0  0
   48.4640    1.2110    0.0000 C   0  0
   49.1790    0.7980    0.0000 C   0  0
   49.8930    1.2110    0.0000 C   0  0
   50.6080    0.7980    0.0000 C   0  0
   51.3220    1.2110    0.0000 C   0  0
   52.0370    0.7980    0.0000 C   0  0
   52.0370   -0.0270    0.0000 C   0  0
   51.3220   -0.4390    0.0000 C   0  0
   51.3220   -1.2640    0.0000 C   0  0
   50.6080   -1.6770    0.0000 C   0  0
   49.8930   -1.2640    0.0000 C   0  0
   49.1790   -1.6770    0.0000 C   0  0
   48.4640   -1.2640    0.0000 C   0  0
   47.7500   -1.6770    0.0000 C   0  0
   47.0350   -1.2640    0.0000 C   0  0
   46.3210   -1.6770    0.0000 C   0  0
   45.6060   -1.2640    0.0000 C   0  0
   44.8920   -1.6770    0.0000 C   0  0
   44.8920   -2.5020    0.0000 O   0  0
   47.7500   10.6980    0.0000 C   0  0
   47.7500    9.8730    0.0000 C   0  0
   47.0350    9.4610    0.0000 C   0  0
   47.0350    8.6360    0.0000 C   0  0
   46.3210    8.2230    0.0000 C   0  0
   46.3210    7.3980    0.0000 C   0  0
   45.6060    6.9860    0.0000 C   0  0
   45.6060    6.1610    0.0000 C   0  0
   46.3210    5.7480    0.0000 C   0  0
   46.3210    4.9230    0.0000 C   0  0
   45.6060    4.5110    0.0000 C   0  0
   45.6060    3.6860    0.0000 C   0  0
   44.8920    3.2730    0.0000 C   0  0
   44.8920    2.4480    0.0000 C   0  0
   44.1770    2.0360    0.0000 C   0  0
   44.1770    1.2110    0.0000 C   0  0
   43.4630    0.7980    0.0000 C   0  0
   43.4630   -0.0270    0.0000 C   0  0
   44.1770   -0.4390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10299

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16913

> <Molecular_Formula>
C85H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1498.987879

$$$$

  SciTegic01210910592D

104103  0  0  1  0            999 V2000
   39.2570   -1.1630    0.0000 C   0  0
   38.5430   -1.5750    0.0000 C   0  0  2  0  0  0
   37.8280   -1.1630    0.0000 C   0  0
   39.9720   -1.5750    0.0000 O   0  0
   37.1140   -1.5750    0.0000 O   0  0
   38.5430   -2.4000    0.0000 O   0  0
   34.9700   -1.1630    0.0000 C   0  0
   34.2560   -0.7500    0.0000 C   0  0  1  0  0  0
   34.2560    0.0750    0.0000 C   0  0
   35.6850   -0.7500    0.0000 O   0  0
   34.9700    0.4870    0.0000 O   0  0
   33.5410   -1.1630    0.0000 O   0  0
   36.3990   -1.1630    0.0000 P   0  0
   35.9870   -1.8770    0.0000 O   0  0
   36.8120   -0.4480    0.0000 O   0  0
   42.1150   -1.1630    0.0000 C   0  0
   42.8290   -0.7500    0.0000 C   0  0  1  0  0  0
   43.5440   -1.1630    0.0000 C   0  0
   41.4000   -0.7500    0.0000 O   0  0
   44.2580   -0.7500    0.0000 O   0  0
   42.8290    0.0750    0.0000 O   0  0
   40.6860   -1.1630    0.0000 P   0  0
   40.2740   -0.4480    0.0000 O   0  0
   41.0980   -1.8770    0.0000 O   0  0
   39.2570    7.9120    0.0000 C   0  0
   38.5430    7.5000    0.0000 C   0  0
   38.5430    6.6750    0.0000 C   0  0
   37.8280    6.2620    0.0000 C   0  0
   37.1140    6.6750    0.0000 C   0  0
   36.3990    6.2620    0.0000 C   0  0
   35.6850    6.6750    0.0000 C   0  0
   35.6850    7.5000    0.0000 C   0  0
   34.9700    7.9120    0.0000 C   0  0
   34.2560    7.5000    0.0000 C   0  0
   34.2560    6.6750    0.0000 C   0  0
   33.5410    6.2620    0.0000 C   0  0
   33.5410    5.4370    0.0000 C   0  0
   34.2560    5.0250    0.0000 C   0  0
   34.9700    5.4370    0.0000 C   0  0
   35.6850    5.0250    0.0000 C   0  0
   35.6850    4.2000    0.0000 C   0  0
   36.3990    3.7870    0.0000 C   0  0
   36.3990    2.9620    0.0000 C   0  0
   35.6850    2.5500    0.0000 C   0  0
   35.6850    1.7250    0.0000 C   0  0
   34.9700    1.3120    0.0000 C   0  0
   34.2560    1.7250    0.0000 O   0  0
   24.9680   -6.1130    0.0000 C   0  0
   25.6820   -5.7000    0.0000 C   0  0
   25.6820   -4.8750    0.0000 C   0  0
   26.3970   -4.4630    0.0000 C   0  0
   26.3970   -3.6380    0.0000 C   0  0
   25.6820   -3.2250    0.0000 C   0  0
   25.6820   -2.4000    0.0000 C   0  0
   26.3970   -1.9880    0.0000 C   0  0
   26.3970   -1.1630    0.0000 C   0  0
   27.1110   -0.7500    0.0000 C   0  0
   27.8260   -1.1630    0.0000 C   0  0
   28.5400   -0.7500    0.0000 C   0  0
   29.2540   -1.1630    0.0000 C   0  0
   29.9690   -0.7500    0.0000 C   0  0
   30.6830   -1.1630    0.0000 C   0  0
   31.3980   -0.7500    0.0000 C   0  0
   32.1120   -1.1630    0.0000 C   0  0
   32.8270   -0.7500    0.0000 C   0  0
   32.8270    0.0750    0.0000 O   0  0
   52.8320    4.2000    0.0000 C   0  0
   52.1180    3.7870    0.0000 C   0  0
   52.1180    2.9620    0.0000 C   0  0
   51.4030    2.5500    0.0000 C   0  0
   51.4030    1.7250    0.0000 C   0  0
   52.1180    1.3120    0.0000 C   0  0
   52.1180    0.4870    0.0000 C   0  0
   51.4030    0.0750    0.0000 C   0  0
   51.4030   -0.7500    0.0000 C   0  0
   50.6890   -1.1630    0.0000 C   0  0
   49.9740   -0.7500    0.0000 C   0  0
   49.2600   -1.1630    0.0000 C   0  0
   48.5450   -0.7500    0.0000 C   0  0
   47.8310   -1.1630    0.0000 C   0  0
   47.1160   -0.7500    0.0000 C   0  0
   46.4020   -1.1630    0.0000 C   0  0
   45.6870   -0.7500    0.0000 C   0  0
   44.9730   -1.1630    0.0000 C   0  0
   44.9730   -1.9880    0.0000 O   0  0
   42.8290    9.9750    0.0000 C   0  0
   42.8290    9.1500    0.0000 C   0  0
   43.5440    8.7370    0.0000 C   0  0
   43.5440    7.9120    0.0000 C   0  0
   44.2580    7.5000    0.0000 C   0  0
   44.9730    7.9120    0.0000 C   0  0
   45.6870    7.5000    0.0000 C   0  0
   45.6870    6.6750    0.0000 C   0  0
   46.4020    6.2620    0.0000 C   0  0
   46.4020    5.4370    0.0000 C   0  0
   45.6870    5.0250    0.0000 C   0  0
   45.6870    4.2000    0.0000 C   0  0
   44.9730    3.7870    0.0000 C   0  0
   44.9730    2.9620    0.0000 C   0  0
   44.2580    2.5500    0.0000 C   0  0
   44.2580    1.7250    0.0000 C   0  0
   43.5440    1.3120    0.0000 C   0  0
   43.5440    0.4870    0.0000 C   0  0
   44.2580    0.0750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  6
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 65  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21103  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10300

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16914

> <Molecular_Formula>
C85H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1496.972229

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   19.7590  -16.2780    0.0000 C   0  0
   19.0440  -16.6900    0.0000 C   0  0  2  0  0  0
   18.3300  -16.2780    0.0000 C   0  0
   20.4730  -16.6900    0.0000 O   0  0
   17.6150  -16.6900    0.0000 O   0  0
   19.0440  -17.5160    0.0000 O   0  0
   15.4720  -16.2780    0.0000 C   0  0
   14.7580  -15.8660    0.0000 C   0  0  1  0  0  0
   14.7580  -15.0400    0.0000 C   0  0
   16.1860  -15.8660    0.0000 O   0  0
   15.4720  -14.6280    0.0000 O   0  0
   14.0430  -16.2780    0.0000 O   0  0
   16.9010  -16.2780    0.0000 P   0  0
   17.3140  -15.5640    0.0000 O   0  0
   16.4880  -16.9920    0.0000 O   0  0
   22.6170  -16.2780    0.0000 C   0  0
   23.3310  -15.8660    0.0000 C   0  0  1  0  0  0
   24.0460  -16.2780    0.0000 C   0  0
   21.9020  -15.8660    0.0000 O   0  0
   24.7600  -15.8660    0.0000 O   0  0
   23.3310  -15.0400    0.0000 O   0  0
   21.1880  -16.2780    0.0000 P   0  0
   21.6000  -16.9920    0.0000 O   0  0
   20.7750  -15.5640    0.0000 O   0  0
   14.0430   -4.7280    0.0000 C   0  0
   14.7580   -5.1400    0.0000 C   0  0
   15.4720   -4.7280    0.0000 C   0  0
   16.1860   -5.1400    0.0000 C   0  0
   16.1860   -5.9660    0.0000 C   0  0
   16.9010   -6.3780    0.0000 C   0  0
   16.9010   -7.2030    0.0000 C   0  0
   16.1860   -7.6160    0.0000 C   0  0
   16.1860   -8.4400    0.0000 C   0  0
   15.4720   -8.8530    0.0000 C   0  0
   14.7580   -8.4400    0.0000 C   0  0
   14.0430   -8.8530    0.0000 C   0  0
   14.0430   -9.6780    0.0000 C   0  0
   14.7580  -10.0900    0.0000 C   0  0
   15.4720   -9.6780    0.0000 C   0  0
   16.1860  -10.0900    0.0000 C   0  0
   16.1860  -10.9160    0.0000 C   0  0
   16.9010  -11.3280    0.0000 C   0  0
   16.9010  -12.1530    0.0000 C   0  0
   16.1860  -12.5660    0.0000 C   0  0
   16.1860  -13.3900    0.0000 C   0  0
   15.4720  -13.8030    0.0000 C   0  0
   14.7580  -13.3900    0.0000 O   0  0
   33.3340  -10.9160    0.0000 C   0  0
   32.6190  -11.3280    0.0000 C   0  0
   32.6190  -12.1530    0.0000 C   0  0
   31.9050  -12.5660    0.0000 C   0  0
   31.9050  -13.3900    0.0000 C   0  0
   32.6190  -13.8030    0.0000 C   0  0
   32.6190  -14.6280    0.0000 C   0  0
   31.9050  -15.0400    0.0000 C   0  0
   31.9050  -15.8660    0.0000 C   0  0
   31.1900  -16.2780    0.0000 C   0  0
   30.4760  -15.8660    0.0000 C   0  0
   29.7620  -16.2780    0.0000 C   0  0
   29.0470  -15.8660    0.0000 C   0  0
   28.3320  -16.2780    0.0000 C   0  0
   27.6180  -15.8660    0.0000 C   0  0
   26.9040  -16.2780    0.0000 C   0  0
   26.1890  -15.8660    0.0000 C   0  0
   25.4750  -16.2780    0.0000 C   0  0
   25.4750  -17.1030    0.0000 O   0  0
   23.3310   -5.1400    0.0000 C   0  0
   23.3310   -5.9660    0.0000 C   0  0
   24.0460   -6.3780    0.0000 C   0  0
   24.0460   -7.2030    0.0000 C   0  0
   24.7600   -7.6160    0.0000 C   0  0
   25.4750   -7.2030    0.0000 C   0  0
   26.1890   -7.6160    0.0000 C   0  0
   26.1890   -8.4400    0.0000 C   0  0
   26.9040   -8.8530    0.0000 C   0  0
   26.9040   -9.6780    0.0000 C   0  0
   26.1890  -10.0900    0.0000 C   0  0
   26.1890  -10.9160    0.0000 C   0  0
   25.4750  -11.3280    0.0000 C   0  0
   25.4750  -12.1530    0.0000 C   0  0
   24.7600  -12.5660    0.0000 C   0  0
   24.7600  -13.3900    0.0000 C   0  0
   24.0460  -13.8030    0.0000 C   0  0
   24.0460  -14.6280    0.0000 C   0  0
   24.7600  -15.0400    0.0000 O   0  0
    4.0400  -21.2280    0.0000 C   0  0
    4.7550  -20.8160    0.0000 C   0  0
    4.7550  -19.9900    0.0000 C   0  0
    5.4690  -19.5780    0.0000 C   0  0
    5.4690  -18.7530    0.0000 C   0  0
    4.7550  -18.3400    0.0000 C   0  0
    4.7550  -17.5160    0.0000 C   0  0
    5.4690  -17.1030    0.0000 C   0  0
    5.4690  -16.2780    0.0000 C   0  0
    6.1840  -15.8660    0.0000 C   0  0
    6.8980  -16.2780    0.0000 C   0  0
    7.6130  -15.8660    0.0000 C   0  0
    8.3270  -16.2780    0.0000 C   0  0
    9.0420  -15.8660    0.0000 C   0  0
    9.7560  -16.2780    0.0000 C   0  0
   10.4710  -15.8660    0.0000 C   0  0
   11.1850  -16.2780    0.0000 C   0  0
   11.9000  -15.8660    0.0000 C   0  0
   12.6140  -16.2780    0.0000 C   0  0
   13.3290  -15.8660    0.0000 C   0  0
   13.3290  -15.0400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12105  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10301

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16915

> <Molecular_Formula>
C87H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1525.003529

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   20.3630  -17.5080    0.0000 C   0  0
   19.6480  -17.9210    0.0000 C   0  0  2  0  0  0
   18.9340  -17.5080    0.0000 C   0  0
   21.0770  -17.9210    0.0000 O   0  0
   18.2190  -17.9210    0.0000 O   0  0
   19.6480  -18.7460    0.0000 O   0  0
   16.0760  -17.5080    0.0000 C   0  0
   15.3620  -17.0960    0.0000 C   0  0  1  0  0  0
   15.3620  -16.2710    0.0000 C   0  0
   16.7900  -17.0960    0.0000 O   0  0
   16.0760  -15.8580    0.0000 O   0  0
   14.6470  -17.5080    0.0000 O   0  0
   17.5050  -17.5080    0.0000 P   0  0
   17.9170  -16.7940    0.0000 O   0  0
   17.0920  -18.2230    0.0000 O   0  0
   23.2210  -17.5080    0.0000 C   0  0
   23.9350  -17.0960    0.0000 C   0  0  1  0  0  0
   23.9350  -16.2710    0.0000 C   0  0
   22.5060  -17.0960    0.0000 O   0  0
   23.2210  -15.8580    0.0000 O   0  0
   24.6500  -17.5080    0.0000 O   0  0
   21.7920  -17.5080    0.0000 P   0  0
   22.2040  -18.2230    0.0000 O   0  0
   21.3790  -16.7940    0.0000 O   0  0
   10.3600  -13.3830    0.0000 C   0  0
   11.0750  -13.7960    0.0000 C   0  0
   11.7890  -13.3830    0.0000 C   0  0
   12.5040  -13.7960    0.0000 C   0  0
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   13.2180  -15.0330    0.0000 C   0  0
   13.9320  -14.6210    0.0000 C   0  0
   13.9320  -13.7960    0.0000 C   0  0
   13.2180  -13.3830    0.0000 C   0  0
   13.2180  -12.5580    0.0000 C   0  0
   13.9320  -12.1460    0.0000 C   0  0
   13.9320  -11.3210    0.0000 C   0  0
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   16.0760  -10.9080    0.0000 C   0  0
   16.7900  -11.3210    0.0000 C   0  0
   16.7900  -12.1460    0.0000 C   0  0
   17.5050  -12.5580    0.0000 C   0  0
   17.5050  -13.3830    0.0000 C   0  0
   16.7900  -13.7960    0.0000 C   0  0
   16.7900  -14.6210    0.0000 C   0  0
   16.0760  -15.0330    0.0000 C   0  0
   15.3620  -14.6210    0.0000 O   0  0
   20.3630   -5.9580    0.0000 C   0  0
   19.6480   -6.3710    0.0000 C   0  0
   19.6480   -7.1960    0.0000 C   0  0
   18.9340   -7.6080    0.0000 C   0  0
   18.9340   -8.4330    0.0000 C   0  0
   18.2190   -8.8460    0.0000 C   0  0
   18.2190   -9.6710    0.0000 C   0  0
   18.9340  -10.0830    0.0000 C   0  0
   19.6480   -9.6710    0.0000 C   0  0
   20.3630  -10.0830    0.0000 C   0  0
   20.3630  -10.9080    0.0000 C   0  0
   21.0770  -11.3210    0.0000 C   0  0
   21.0770  -12.1460    0.0000 C   0  0
   21.7920  -12.5580    0.0000 C   0  0
   21.7920  -13.3830    0.0000 C   0  0
   22.5060  -13.7960    0.0000 C   0  0
   22.5060  -14.6210    0.0000 C   0  0
   23.2210  -15.0330    0.0000 C   0  0
   23.9350  -14.6210    0.0000 O   0  0
   35.3670  -21.2210    0.0000 C   0  0
   34.6520  -20.8080    0.0000 C   0  0
   34.6520  -19.9830    0.0000 C   0  0
   33.9380  -19.5710    0.0000 C   0  0
   33.9380  -18.7460    0.0000 C   0  0
   33.2230  -18.3330    0.0000 C   0  0
   33.2230  -17.5080    0.0000 C   0  0
   32.5090  -17.0960    0.0000 C   0  0
   31.7940  -17.5080    0.0000 C   0  0
   31.0800  -17.0960    0.0000 C   0  0
   30.3650  -17.5080    0.0000 C   0  0
   29.6510  -17.0960    0.0000 C   0  0
   28.9360  -17.5080    0.0000 C   0  0
   28.2220  -17.0960    0.0000 C   0  0
   27.5080  -17.5080    0.0000 C   0  0
   26.7930  -17.0960    0.0000 C   0  0
   26.0780  -17.5080    0.0000 C   0  0
   25.3640  -17.0960    0.0000 C   0  0
   25.3640  -16.2710    0.0000 O   0  0
    3.9300  -21.2210    0.0000 C   0  0
    4.6440  -20.8080    0.0000 C   0  0
    5.3590  -21.2210    0.0000 C   0  0
    6.0730  -20.8080    0.0000 C   0  0
    6.7880  -21.2210    0.0000 C   0  0
    7.5020  -20.8080    0.0000 C   0  0
    8.2170  -21.2210    0.0000 C   0  0
    8.9310  -20.8080    0.0000 C   0  0
    9.6460  -21.2210    0.0000 C   0  0
   10.3600  -20.8080    0.0000 C   0  0
   10.3600  -19.9830    0.0000 C   0  0
    9.6460  -19.5710    0.0000 C   0  0
    9.6460  -18.7460    0.0000 C   0  0
   10.3600  -18.3330    0.0000 C   0  0
   10.3600  -17.5080    0.0000 C   0  0
   11.0750  -17.0960    0.0000 C   0  0
   11.7890  -17.5080    0.0000 C   0  0
   12.5040  -17.0960    0.0000 C   0  0
   13.2180  -17.5080    0.0000 C   0  0
   13.9320  -17.0960    0.0000 C   0  0
   13.9320  -16.2710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12105  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
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 62 63  1  0
 63 64  1  0
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 65 66  2  0
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 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10302

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
16916

> <Molecular_Formula>
C87H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1525.003529

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
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   18.3240  -19.0870    0.0000 C   0  0  2  0  0  0
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   19.7540  -19.0870    0.0000 O   0  0
   16.8960  -19.0870    0.0000 O   0  0
   18.3240  -19.9120    0.0000 O   0  0
   14.7520  -18.6750    0.0000 C   0  0
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   14.0380  -17.4370    0.0000 C   0  0
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   14.7520  -17.0250    0.0000 O   0  0
   13.3230  -18.6750    0.0000 O   0  0
   16.1810  -18.6750    0.0000 P   0  0
   16.5940  -17.9600    0.0000 O   0  0
   15.7690  -19.3890    0.0000 O   0  0
   21.8970  -18.6750    0.0000 C   0  0
   22.6110  -18.2620    0.0000 C   0  0  1  0  0  0
   23.3260  -18.6750    0.0000 C   0  0
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   24.7550  -18.6750    0.0000 C   0  0
   24.7550  -19.5000    0.0000 O   0  0
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   12.6090  -17.4370    0.0000 O   0  0
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 38 39  1  0
 39 40  2  0
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 44 45  1  0
 45 46  1  0
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 50 51  1  0
 51 52  1  0
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 55 56  1  0
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 61 62  1  0
 62 63  1  0
 63 64  1  0
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 65 66  2  0
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 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
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 76 77  1  0
 77 78  1  0
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 80 81  1  0
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 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
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 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10303

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
16917

> <Molecular_Formula>
C87H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1525.003529

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   19.3680  -18.5890    0.0000 C   0  0
   18.6540  -19.0020    0.0000 C   0  0  2  0  0  0
   17.9390  -18.5890    0.0000 C   0  0
   20.0830  -19.0020    0.0000 O   0  0
   17.2250  -19.0020    0.0000 O   0  0
   18.6540  -19.8270    0.0000 O   0  0
   15.0810  -18.5890    0.0000 C   0  0
   14.3670  -18.1770    0.0000 C   0  0  1  0  0  0
   14.3670  -17.3520    0.0000 C   0  0
   15.7960  -18.1770    0.0000 O   0  0
   15.0810  -16.9390    0.0000 O   0  0
   13.6520  -18.5890    0.0000 O   0  0
   16.5100  -18.5890    0.0000 P   0  0
   16.9230  -17.8750    0.0000 O   0  0
   16.0980  -19.3040    0.0000 O   0  0
   22.2260  -18.5890    0.0000 C   0  0
   22.9410  -18.1770    0.0000 C   0  0  1  0  0  0
   23.6550  -18.5890    0.0000 C   0  0
   21.5120  -18.1770    0.0000 O   0  0
   24.3700  -18.1770    0.0000 O   0  0
   22.9410  -17.3520    0.0000 O   0  0
   20.7970  -18.5890    0.0000 P   0  0
   21.2100  -19.3040    0.0000 O   0  0
   20.3850  -17.8750    0.0000 O   0  0
   13.6520   -7.0390    0.0000 C   0  0
   14.3670   -7.4520    0.0000 C   0  0
   15.0810   -7.0390    0.0000 C   0  0
   15.7960   -7.4520    0.0000 C   0  0
   15.7960   -8.2770    0.0000 C   0  0
   16.5100   -8.6890    0.0000 C   0  0
   16.5100   -9.5140    0.0000 C   0  0
   15.7960   -9.9270    0.0000 C   0  0
   15.7960  -10.7520    0.0000 C   0  0
   15.0810  -11.1640    0.0000 C   0  0
   14.3670  -10.7520    0.0000 C   0  0
   13.6520  -11.1640    0.0000 C   0  0
   13.6520  -11.9890    0.0000 C   0  0
   14.3670  -12.4020    0.0000 C   0  0
   15.0810  -11.9890    0.0000 C   0  0
   15.7960  -12.4020    0.0000 C   0  0
   15.7960  -13.2270    0.0000 C   0  0
   16.5100  -13.6390    0.0000 C   0  0
   16.5100  -14.4640    0.0000 C   0  0
   15.7960  -14.8770    0.0000 C   0  0
   15.7960  -15.7020    0.0000 C   0  0
   15.0810  -16.1140    0.0000 C   0  0
   14.3670  -15.7020    0.0000 O   0  0
   32.9430  -13.2270    0.0000 C   0  0
   32.2290  -13.6390    0.0000 C   0  0
   32.2290  -14.4640    0.0000 C   0  0
   31.5140  -14.8770    0.0000 C   0  0
   31.5140  -15.7020    0.0000 C   0  0
   32.2290  -16.1140    0.0000 C   0  0
   32.2290  -16.9390    0.0000 C   0  0
   31.5140  -17.3520    0.0000 C   0  0
   31.5140  -18.1770    0.0000 C   0  0
   30.8000  -18.5890    0.0000 C   0  0
   30.0850  -18.1770    0.0000 C   0  0
   29.3710  -18.5890    0.0000 C   0  0
   28.6560  -18.1770    0.0000 C   0  0
   27.9420  -18.5890    0.0000 C   0  0
   27.2270  -18.1770    0.0000 C   0  0
   26.5130  -18.5890    0.0000 C   0  0
   25.7980  -18.1770    0.0000 C   0  0
   25.0840  -18.5890    0.0000 C   0  0
   25.0840  -19.4140    0.0000 O   0  0
    2.9350  -22.3020    0.0000 C   0  0
    3.6500  -21.8890    0.0000 C   0  0
    4.3640  -22.3020    0.0000 C   0  0
    5.0790  -21.8890    0.0000 C   0  0
    5.7930  -22.3020    0.0000 C   0  0
    6.5080  -21.8890    0.0000 C   0  0
    7.2220  -22.3020    0.0000 C   0  0
    7.9370  -21.8890    0.0000 C   0  0
    8.6510  -22.3020    0.0000 C   0  0
    9.3660  -21.8890    0.0000 C   0  0
    9.3660  -21.0640    0.0000 C   0  0
    8.6510  -20.6520    0.0000 C   0  0
    8.6510  -19.8270    0.0000 C   0  0
    9.3660  -19.4140    0.0000 C   0  0
    9.3660  -18.5890    0.0000 C   0  0
   10.0800  -18.1770    0.0000 C   0  0
   10.7950  -18.5890    0.0000 C   0  0
   11.5090  -18.1770    0.0000 C   0  0
   12.2240  -18.5890    0.0000 C   0  0
   12.9380  -18.1770    0.0000 C   0  0
   12.9380  -17.3520    0.0000 O   0  0
   22.9410   -7.4520    0.0000 C   0  0
   22.9410   -8.2770    0.0000 C   0  0
   23.6550   -8.6890    0.0000 C   0  0
   23.6550   -9.5140    0.0000 C   0  0
   24.3700   -9.9270    0.0000 C   0  0
   25.0840   -9.5140    0.0000 C   0  0
   25.7980   -9.9270    0.0000 C   0  0
   25.7980  -10.7520    0.0000 C   0  0
   26.5130  -11.1640    0.0000 C   0  0
   26.5130  -11.9890    0.0000 C   0  0
   25.7980  -12.4020    0.0000 C   0  0
   25.7980  -13.2270    0.0000 C   0  0
   25.0840  -13.6390    0.0000 C   0  0
   25.0840  -14.4640    0.0000 C   0  0
   24.3700  -14.8770    0.0000 C   0  0
   24.3700  -15.7020    0.0000 C   0  0
   23.6550  -16.1140    0.0000 C   0  0
   23.6550  -16.9390    0.0000 C   0  0
   24.3700  -17.3520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 86  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21105  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10304

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16918

> <Molecular_Formula>
C87H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1522.987879

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   36.5960  -10.5490    0.0000 C   0  0
   35.8820  -10.1360    0.0000 C   0  0  1  0  0  0
   35.1670  -10.5490    0.0000 C   0  0
   37.3110  -10.1360    0.0000 O   0  0
   34.4530  -10.1360    0.0000 O   0  0
   35.8820   -9.3110    0.0000 O   0  0
   32.3100  -10.5490    0.0000 C   0  0
   31.5950  -10.9610    0.0000 C   0  0  1  0  0  0
   31.5950  -11.7860    0.0000 C   0  0
   33.0240  -10.9610    0.0000 O   0  0
   30.8800  -12.1990    0.0000 O   0  0
   30.8800  -10.5490    0.0000 O   0  0
   33.7380  -10.5490    0.0000 P   0  0
   33.3260   -9.8340    0.0000 O   0  0
   34.1510  -11.2630    0.0000 O   0  0
   39.4540  -10.5490    0.0000 C   0  0
   40.1690  -10.9610    0.0000 C   0  0  1  0  0  0
   40.1690  -11.7860    0.0000 C   0  0
   38.7400  -10.9610    0.0000 O   0  0
   40.8830  -12.1990    0.0000 O   0  0
   40.8830  -10.5490    0.0000 O   0  0
   38.0250  -10.5490    0.0000 P   0  0
   37.6130  -11.2630    0.0000 O   0  0
   38.4380   -9.8340    0.0000 O   0  0
   32.3100  -22.0990    0.0000 C   0  0
   31.5950  -21.6860    0.0000 C   0  0
   30.8800  -22.0990    0.0000 C   0  0
   30.1660  -21.6860    0.0000 C   0  0
   30.1660  -20.8610    0.0000 C   0  0
   29.4520  -20.4490    0.0000 C   0  0
   29.4520  -19.6240    0.0000 C   0  0
   30.1660  -19.2110    0.0000 C   0  0
   30.1660  -18.3860    0.0000 C   0  0
   30.8800  -17.9740    0.0000 C   0  0
   31.5950  -18.3860    0.0000 C   0  0
   32.3100  -17.9740    0.0000 C   0  0
   32.3100  -17.1490    0.0000 C   0  0
   31.5950  -16.7360    0.0000 C   0  0
   30.8800  -17.1490    0.0000 C   0  0
   30.1660  -16.7360    0.0000 C   0  0
   30.1660  -15.9110    0.0000 C   0  0
   29.4520  -15.4990    0.0000 C   0  0
   29.4520  -14.6740    0.0000 C   0  0
   30.1660  -14.2610    0.0000 C   0  0
   30.1660  -13.4360    0.0000 C   0  0
   30.8800  -13.0240    0.0000 C   0  0
   31.5950  -13.4360    0.0000 O   0  0
   43.7410  -22.0990    0.0000 C   0  0
   44.4560  -21.6860    0.0000 C   0  0
   44.4560  -20.8610    0.0000 C   0  0
   45.1700  -20.4490    0.0000 C   0  0
   45.1700  -19.6240    0.0000 C   0  0
   45.8840  -19.2110    0.0000 C   0  0
   45.8840  -18.3860    0.0000 C   0  0
   45.1700  -17.9740    0.0000 C   0  0
   44.4560  -18.3860    0.0000 C   0  0
   43.7410  -17.9740    0.0000 C   0  0
   43.7410  -17.1490    0.0000 C   0  0
   43.0260  -16.7360    0.0000 C   0  0
   43.0260  -15.9110    0.0000 C   0  0
   42.3120  -15.4990    0.0000 C   0  0
   42.3120  -14.6740    0.0000 C   0  0
   41.5980  -14.2610    0.0000 C   0  0
   41.5980  -13.4360    0.0000 C   0  0
   40.8830  -13.0240    0.0000 C   0  0
   40.1690  -13.4360    0.0000 O   0  0
   20.1630  -14.2610    0.0000 C   0  0
   20.8780  -14.6740    0.0000 C   0  0
   21.5920  -14.2610    0.0000 C   0  0
   22.3070  -14.6740    0.0000 C   0  0
   23.0210  -14.2610    0.0000 C   0  0
   23.7360  -14.6740    0.0000 C   0  0
   24.4500  -14.2610    0.0000 C   0  0
   24.4500  -13.4360    0.0000 C   0  0
   23.7360  -13.0240    0.0000 C   0  0
   23.7360  -12.1990    0.0000 C   0  0
   24.4500  -11.7860    0.0000 C   0  0
   24.4500  -10.9610    0.0000 C   0  0
   25.1650  -10.5490    0.0000 C   0  0
   25.8790  -10.9610    0.0000 C   0  0
   26.5940  -10.5490    0.0000 C   0  0
   27.3080  -10.9610    0.0000 C   0  0
   28.0230  -10.5490    0.0000 C   0  0
   28.7370  -10.9610    0.0000 C   0  0
   29.4520  -10.5490    0.0000 C   0  0
   30.1660  -10.9610    0.0000 C   0  0
   30.1660  -11.7860    0.0000 O   0  0
   53.0290   -9.3110    0.0000 C   0  0
   52.3150   -9.7240    0.0000 C   0  0
   51.6000   -9.3110    0.0000 C   0  0
   50.8860   -9.7240    0.0000 C   0  0
   50.1710   -9.3110    0.0000 C   0  0
   49.4570   -9.7240    0.0000 C   0  0
   49.4570  -10.5490    0.0000 C   0  0
   48.7420  -10.9610    0.0000 C   0  0
   48.0280  -10.5490    0.0000 C   0  0
   47.3130  -10.9610    0.0000 C   0  0
   46.5990  -10.5490    0.0000 C   0  0
   45.8840  -10.9610    0.0000 C   0  0
   45.1700  -10.5490    0.0000 C   0  0
   44.4560  -10.9610    0.0000 C   0  0
   43.7410  -10.5490    0.0000 C   0  0
   43.0260  -10.9610    0.0000 C   0  0
   42.3120  -10.5490    0.0000 C   0  0
   41.5980  -10.9610    0.0000 C   0  0
   41.5980  -11.7860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  1
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 86  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21105  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10305

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16919

> <Molecular_Formula>
C87H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1525.003529

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   20.9180   -0.8150    0.0000 C   0  0
   20.2040   -0.4030    0.0000 C   0  0  1  0  0  0
   19.4900   -0.8150    0.0000 C   0  0
   21.6330   -0.4030    0.0000 O   0  0
   18.7750   -0.4030    0.0000 O   0  0
   20.2040    0.4220    0.0000 O   0  0
   16.6320   -0.8150    0.0000 C   0  0
   15.9170   -1.2280    0.0000 C   0  0  1  0  0  0
   15.9170   -2.0530    0.0000 C   0  0
   17.3460   -1.2280    0.0000 O   0  0
   15.2030   -2.4650    0.0000 O   0  0
   15.2030   -0.8150    0.0000 O   0  0
   18.0610   -0.8150    0.0000 P   0  0
   18.4730   -1.5300    0.0000 O   0  0
   17.6480   -0.1010    0.0000 O   0  0
   23.7760   -0.8150    0.0000 C   0  0
   24.4910   -1.2280    0.0000 C   0  0  1  0  0  0
   25.2050   -0.8150    0.0000 C   0  0
   23.0620   -1.2280    0.0000 O   0  0
   25.9200   -1.2280    0.0000 O   0  0
   24.4910   -2.0530    0.0000 O   0  0
   22.3470   -0.8150    0.0000 P   0  0
   22.7600   -0.1010    0.0000 O   0  0
   21.9350   -1.5300    0.0000 O   0  0
   10.9160   -9.8900    0.0000 C   0  0
   11.6300   -9.4780    0.0000 C   0  0
   11.6300   -8.6530    0.0000 C   0  0
   12.3450   -8.2400    0.0000 C   0  0
   13.0590   -8.6530    0.0000 C   0  0
   13.7740   -8.2400    0.0000 C   0  0
   14.4880   -8.6530    0.0000 C   0  0
   14.4880   -9.4780    0.0000 C   0  0
   15.2030   -9.8900    0.0000 C   0  0
   15.9170   -9.4780    0.0000 C   0  0
   15.9170   -8.6530    0.0000 C   0  0
   16.6320   -8.2400    0.0000 C   0  0
   16.6320   -7.4150    0.0000 C   0  0
   15.9170   -7.0030    0.0000 C   0  0
   15.2030   -7.4150    0.0000 C   0  0
   14.4880   -7.0030    0.0000 C   0  0
   14.4880   -6.1780    0.0000 C   0  0
   13.7740   -5.7650    0.0000 C   0  0
   13.7740   -4.9400    0.0000 C   0  0
   14.4880   -4.5280    0.0000 C   0  0
   14.4880   -3.7030    0.0000 C   0  0
   15.2030   -3.2900    0.0000 C   0  0
   15.9170   -3.7030    0.0000 O   0  0
   31.6360   -6.1780    0.0000 C   0  0
   32.3500   -5.7650    0.0000 C   0  0
   32.3500   -4.9400    0.0000 C   0  0
   33.0640   -4.5280    0.0000 C   0  0
   33.0640   -3.7030    0.0000 C   0  0
   33.7790   -3.2900    0.0000 C   0  0
   33.7790   -2.4650    0.0000 C   0  0
   33.0640   -2.0530    0.0000 C   0  0
   33.0640   -1.2280    0.0000 C   0  0
   32.3500   -0.8150    0.0000 C   0  0
   31.6360   -1.2280    0.0000 C   0  0
   30.9210   -0.8150    0.0000 C   0  0
   30.2070   -1.2280    0.0000 C   0  0
   29.4920   -0.8150    0.0000 C   0  0
   28.7780   -1.2280    0.0000 C   0  0
   28.0630   -0.8150    0.0000 C   0  0
   27.3490   -1.2280    0.0000 C   0  0
   26.6340   -0.8150    0.0000 C   0  0
   26.6340    0.0100    0.0000 O   0  0
    4.4860   -4.5280    0.0000 C   0  0
    5.2000   -4.9400    0.0000 C   0  0
    5.9150   -4.5280    0.0000 C   0  0
    6.6290   -4.9400    0.0000 C   0  0
    7.3440   -4.5280    0.0000 C   0  0
    8.0580   -4.9400    0.0000 C   0  0
    8.7720   -4.5280    0.0000 C   0  0
    8.7720   -3.7030    0.0000 C   0  0
    8.0580   -3.2900    0.0000 C   0  0
    8.0580   -2.4650    0.0000 C   0  0
    8.7720   -2.0530    0.0000 C   0  0
    8.7720   -1.2280    0.0000 C   0  0
    9.4870   -0.8150    0.0000 C   0  0
   10.2010   -1.2280    0.0000 C   0  0
   10.9160   -0.8150    0.0000 C   0  0
   11.6300   -1.2280    0.0000 C   0  0
   12.3450   -0.8150    0.0000 C   0  0
   13.0590   -1.2280    0.0000 C   0  0
   13.7740   -0.8150    0.0000 C   0  0
   14.4880   -1.2280    0.0000 C   0  0
   14.4880   -2.0530    0.0000 O   0  0
   19.4900  -13.1900    0.0000 C   0  0
   19.4900  -12.3650    0.0000 C   0  0
   20.2040  -11.9530    0.0000 C   0  0
   20.2040  -11.1280    0.0000 C   0  0
   20.9180  -10.7150    0.0000 C   0  0
   20.9180   -9.8900    0.0000 C   0  0
   21.6330   -9.4780    0.0000 C   0  0
   21.6330   -8.6530    0.0000 C   0  0
   20.9180   -8.2400    0.0000 C   0  0
   20.9180   -7.4150    0.0000 C   0  0
   21.6330   -7.0030    0.0000 C   0  0
   21.6330   -6.1780    0.0000 C   0  0
   22.3470   -5.7650    0.0000 C   0  0
   22.3470   -4.9400    0.0000 C   0  0
   23.0620   -4.5280    0.0000 C   0  0
   23.0620   -3.7030    0.0000 C   0  0
   23.7760   -3.2900    0.0000 C   0  0
   23.7760   -2.4650    0.0000 C   0  0
   23.0620   -2.0530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  1
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 86  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21105  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10306

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16920

> <Molecular_Formula>
C87H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1525.003529

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   20.0560   -0.9070    0.0000 C   0  0
   19.3410   -0.4940    0.0000 C   0  0  1  0  0  0
   18.6270   -0.9070    0.0000 C   0  0
   20.7700   -0.4940    0.0000 O   0  0
   17.9120   -0.4940    0.0000 O   0  0
   19.3410    0.3310    0.0000 O   0  0
   15.7690   -0.9070    0.0000 C   0  0
   15.0540   -1.3190    0.0000 C   0  0  1  0  0  0
   15.0540   -2.1440    0.0000 C   0  0
   16.4830   -1.3190    0.0000 O   0  0
   14.3400   -2.5570    0.0000 O   0  0
   14.3400   -0.9070    0.0000 O   0  0
   17.1980   -0.9070    0.0000 P   0  0
   17.6100   -1.6210    0.0000 O   0  0
   16.7850   -0.1920    0.0000 O   0  0
   22.9140   -0.9070    0.0000 C   0  0
   23.6280   -1.3190    0.0000 C   0  0  1  0  0  0
   24.3420   -0.9070    0.0000 C   0  0
   22.1990   -1.3190    0.0000 O   0  0
   25.0570   -1.3190    0.0000 O   0  0
   23.6280   -2.1440    0.0000 O   0  0
   21.4840   -0.9070    0.0000 P   0  0
   21.8970   -0.1920    0.0000 O   0  0
   21.0720   -1.6210    0.0000 O   0  0
   20.0560   -5.0320    0.0000 C   0  0
   19.3410   -4.6190    0.0000 C   0  0
   18.6270   -5.0320    0.0000 C   0  0
   17.9120   -4.6190    0.0000 C   0  0
   17.9120   -3.7940    0.0000 C   0  0
   17.1980   -3.3820    0.0000 C   0  0
   16.4830   -3.7940    0.0000 C   0  0
   16.4830   -4.6190    0.0000 C   0  0
   17.1980   -5.0320    0.0000 C   0  0
   17.1980   -5.8570    0.0000 C   0  0
   16.4830   -6.2690    0.0000 C   0  0
   16.4830   -7.0940    0.0000 C   0  0
   15.7690   -7.5070    0.0000 C   0  0
   15.0540   -7.0940    0.0000 C   0  0
   14.3400   -7.5070    0.0000 C   0  0
   13.6250   -7.0940    0.0000 C   0  0
   13.6250   -6.2690    0.0000 C   0  0
   12.9110   -5.8570    0.0000 C   0  0
   12.9110   -5.0320    0.0000 C   0  0
   13.6250   -4.6190    0.0000 C   0  0
   13.6250   -3.7940    0.0000 C   0  0
   14.3400   -3.3820    0.0000 C   0  0
   15.0540   -3.7940    0.0000 O   0  0
   30.7730   -6.2690    0.0000 C   0  0
   31.4870   -5.8570    0.0000 C   0  0
   31.4870   -5.0320    0.0000 C   0  0
   32.2020   -4.6190    0.0000 C   0  0
   32.2020   -3.7940    0.0000 C   0  0
   32.9160   -3.3820    0.0000 C   0  0
   32.9160   -2.5570    0.0000 C   0  0
   32.2020   -2.1440    0.0000 C   0  0
   32.2020   -1.3190    0.0000 C   0  0
   31.4870   -0.9070    0.0000 C   0  0
   30.7730   -1.3190    0.0000 C   0  0
   30.0580   -0.9070    0.0000 C   0  0
   29.3440   -1.3190    0.0000 C   0  0
   28.6290   -0.9070    0.0000 C   0  0
   27.9150   -1.3190    0.0000 C   0  0
   27.2000   -0.9070    0.0000 C   0  0
   26.4860   -1.3190    0.0000 C   0  0
   25.7710   -0.9070    0.0000 C   0  0
   25.7710   -0.0820    0.0000 O   0  0
   23.6280  -12.0440    0.0000 C   0  0
   23.6280  -11.2190    0.0000 C   0  0
   22.9140  -10.8070    0.0000 C   0  0
   22.9140   -9.9820    0.0000 C   0  0
   22.1990   -9.5690    0.0000 C   0  0
   21.4840   -9.9820    0.0000 C   0  0
   20.7700   -9.5690    0.0000 C   0  0
   20.7700   -8.7440    0.0000 C   0  0
   20.0560   -8.3320    0.0000 C   0  0
   20.0560   -7.5070    0.0000 C   0  0
   20.7700   -7.0940    0.0000 C   0  0
   20.7700   -6.2690    0.0000 C   0  0
   21.4840   -5.8570    0.0000 C   0  0
   21.4840   -5.0320    0.0000 C   0  0
   22.1990   -4.6190    0.0000 C   0  0
   22.1990   -3.7940    0.0000 C   0  0
   22.9140   -3.3820    0.0000 C   0  0
   22.9140   -2.5570    0.0000 C   0  0
   22.1990   -2.1440    0.0000 O   0  0
    3.6230   -4.6190    0.0000 C   0  0
    4.3370   -5.0320    0.0000 C   0  0
    5.0520   -4.6190    0.0000 C   0  0
    5.7660   -5.0320    0.0000 C   0  0
    6.4810   -4.6190    0.0000 C   0  0
    7.1950   -5.0320    0.0000 C   0  0
    7.9100   -4.6190    0.0000 C   0  0
    7.9100   -3.7940    0.0000 C   0  0
    7.1950   -3.3820    0.0000 C   0  0
    7.1950   -2.5570    0.0000 C   0  0
    7.9100   -2.1440    0.0000 C   0  0
    7.9100   -1.3190    0.0000 C   0  0
    8.6240   -0.9070    0.0000 C   0  0
    9.3380   -1.3190    0.0000 C   0  0
   10.0530   -0.9070    0.0000 C   0  0
   10.7680   -1.3190    0.0000 C   0  0
   11.4820   -0.9070    0.0000 C   0  0
   12.1960   -1.3190    0.0000 C   0  0
   12.9110   -0.9070    0.0000 C   0  0
   13.6250   -1.3190    0.0000 C   0  0
   13.6250   -2.1440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12105  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  1
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10307

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16921

> <Molecular_Formula>
C87H144O17P2

> <H_Count>
144

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1522.987879

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   19.8690  -17.5480    0.0000 C   0  0
   19.1540  -17.9610    0.0000 C   0  0  2  0  0  0
   18.4400  -17.5480    0.0000 C   0  0
   20.5840  -17.9610    0.0000 O   0  0
   17.7260  -17.9610    0.0000 O   0  0
   19.1540  -18.7860    0.0000 O   0  0
   15.5820  -17.5480    0.0000 C   0  0
   14.8680  -17.1360    0.0000 C   0  0  1  0  0  0
   14.8680  -16.3110    0.0000 C   0  0
   16.2970  -17.1360    0.0000 O   0  0
   15.5820  -15.8980    0.0000 O   0  0
   14.1530  -17.5480    0.0000 O   0  0
   17.0110  -17.5480    0.0000 P   0  0
   17.4240  -16.8340    0.0000 O   0  0
   16.5990  -18.2630    0.0000 O   0  0
   22.7270  -17.5480    0.0000 C   0  0
   23.4410  -17.1360    0.0000 C   0  0  1  0  0  0
   23.4410  -16.3110    0.0000 C   0  0
   22.0120  -17.1360    0.0000 O   0  0
   24.1560  -15.8980    0.0000 O   0  0
   24.1560  -17.5480    0.0000 O   0  0
   21.2980  -17.5480    0.0000 P   0  0
   21.7100  -18.2630    0.0000 O   0  0
   20.8850  -16.8340    0.0000 O   0  0
   19.8690   -8.4730    0.0000 C   0  0
   19.1540   -8.8860    0.0000 C   0  0
   19.1540   -9.7110    0.0000 C   0  0
   18.4400  -10.1230    0.0000 C   0  0
   17.7260   -9.7110    0.0000 C   0  0
   17.0110  -10.1230    0.0000 C   0  0
   16.2970   -9.7110    0.0000 C   0  0
   16.2970   -8.8860    0.0000 C   0  0
   15.5820   -8.4730    0.0000 C   0  0
   14.8680   -8.8860    0.0000 C   0  0
   14.8680   -9.7110    0.0000 C   0  0
   14.1530  -10.1230    0.0000 C   0  0
   14.1530  -10.9480    0.0000 C   0  0
   14.8680  -11.3610    0.0000 C   0  0
   15.5820  -10.9480    0.0000 C   0  0
   16.2970  -11.3610    0.0000 C   0  0
   16.2970  -12.1860    0.0000 C   0  0
   17.0110  -12.5980    0.0000 C   0  0
   17.0110  -13.4230    0.0000 C   0  0
   16.2970  -13.8360    0.0000 C   0  0
   16.2970  -14.6610    0.0000 C   0  0
   15.5820  -15.0730    0.0000 C   0  0
   14.8680  -14.6610    0.0000 O   0  0
   29.8720  -22.4980    0.0000 C   0  0
   30.5860  -22.0860    0.0000 C   0  0
   30.5860  -21.2610    0.0000 C   0  0
   31.3000  -20.8480    0.0000 C   0  0
   31.3000  -20.0230    0.0000 C   0  0
   32.0150  -19.6110    0.0000 C   0  0
   32.0150  -18.7860    0.0000 C   0  0
   31.3000  -18.3730    0.0000 C   0  0
   31.3000  -17.5480    0.0000 C   0  0
   30.5860  -17.1360    0.0000 C   0  0
   29.8720  -17.5480    0.0000 C   0  0
   29.1570  -17.1360    0.0000 C   0  0
   28.4430  -17.5480    0.0000 C   0  0
   27.7280  -17.1360    0.0000 C   0  0
   27.0140  -17.5480    0.0000 C   0  0
   26.2990  -17.1360    0.0000 C   0  0
   25.5850  -17.5480    0.0000 C   0  0
   24.8700  -17.1360    0.0000 C   0  0
   24.8700  -16.3110    0.0000 O   0  0
   25.5850   -5.9980    0.0000 C   0  0
   24.8700   -6.4110    0.0000 C   0  0
   24.8700   -7.2360    0.0000 C   0  0
   24.1560   -7.6480    0.0000 C   0  0
   24.1560   -8.4730    0.0000 C   0  0
   23.4410   -8.8860    0.0000 C   0  0
   23.4410   -9.7110    0.0000 C   0  0
   24.1560  -10.1230    0.0000 C   0  0
   24.8700   -9.7110    0.0000 C   0  0
   25.5850  -10.1230    0.0000 C   0  0
   25.5850  -10.9480    0.0000 C   0  0
   26.2990  -11.3610    0.0000 C   0  0
   26.2990  -12.1860    0.0000 C   0  0
   25.5850  -12.5980    0.0000 C   0  0
   25.5850  -13.4230    0.0000 C   0  0
   24.8700  -13.8360    0.0000 C   0  0
   24.8700  -14.6610    0.0000 C   0  0
   24.1560  -15.0730    0.0000 C   0  0
   23.4410  -14.6610    0.0000 O   0  0
    9.8660  -24.9730    0.0000 C   0  0
   10.5810  -24.5610    0.0000 C   0  0
   10.5810  -23.7360    0.0000 C   0  0
   11.2950  -23.3230    0.0000 C   0  0
   11.2950  -22.4980    0.0000 C   0  0
   12.0100  -22.0860    0.0000 C   0  0
   12.0100  -21.2610    0.0000 C   0  0
   11.2950  -20.8480    0.0000 C   0  0
   10.5810  -21.2610    0.0000 C   0  0
    9.8660  -20.8480    0.0000 C   0  0
    9.8660  -20.0230    0.0000 C   0  0
    9.1520  -19.6110    0.0000 C   0  0
    9.1520  -18.7860    0.0000 C   0  0
    9.8660  -18.3730    0.0000 C   0  0
    9.8660  -17.5480    0.0000 C   0  0
   10.5810  -17.1360    0.0000 C   0  0
   11.2950  -17.5480    0.0000 C   0  0
   12.0100  -17.1360    0.0000 C   0  0
   12.7240  -17.5480    0.0000 C   0  0
   13.4390  -17.1360    0.0000 C   0  0
   13.4390  -16.3110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12105  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  1
 18 20  1  0
 19 22  1  0
 20 84  1  0
 21 65  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10308

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16922

> <Molecular_Formula>
C87H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1518.956579

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   31.5110   -6.4330    0.0000 C   0  0
   30.7960   -6.8450    0.0000 C   0  0  2  0  0  0
   30.0820   -6.4330    0.0000 C   0  0
   32.2250   -6.8450    0.0000 O   0  0
   29.3670   -6.8450    0.0000 O   0  0
   30.7960   -7.6700    0.0000 O   0  0
   27.2240   -6.4330    0.0000 C   0  0
   26.5090   -6.0200    0.0000 C   0  0  1  0  0  0
   26.5090   -5.1950    0.0000 C   0  0
   27.9380   -6.0200    0.0000 O   0  0
   27.2240   -4.7830    0.0000 O   0  0
   25.7950   -6.4330    0.0000 O   0  0
   28.6530   -6.4330    0.0000 P   0  0
   28.2400   -7.1470    0.0000 O   0  0
   29.0650   -5.7180    0.0000 O   0  0
   34.3680   -6.4330    0.0000 C   0  0
   35.0830   -6.0200    0.0000 C   0  0  1  0  0  0
   35.7970   -6.4330    0.0000 C   0  0
   33.6540   -6.0200    0.0000 O   0  0
   36.5120   -6.0200    0.0000 O   0  0
   35.0830   -5.1950    0.0000 O   0  0
   32.9400   -6.4330    0.0000 P   0  0
   32.5270   -5.7180    0.0000 O   0  0
   33.3520   -7.1470    0.0000 O   0  0
   31.5110    2.6420    0.0000 C   0  0
   30.7960    2.2300    0.0000 C   0  0
   30.7960    1.4050    0.0000 C   0  0
   30.0820    0.9920    0.0000 C   0  0
   29.3670    1.4050    0.0000 C   0  0
   28.6530    0.9920    0.0000 C   0  0
   27.9380    1.4050    0.0000 C   0  0
   27.9380    2.2300    0.0000 C   0  0
   27.2240    2.6420    0.0000 C   0  0
   26.5090    2.2300    0.0000 C   0  0
   26.5090    1.4050    0.0000 C   0  0
   25.7950    0.9920    0.0000 C   0  0
   25.7950    0.1670    0.0000 C   0  0
   26.5090   -0.2450    0.0000 C   0  0
   27.2240    0.1670    0.0000 C   0  0
   27.9380   -0.2450    0.0000 C   0  0
   27.9380   -1.0700    0.0000 C   0  0
   28.6530   -1.4830    0.0000 C   0  0
   28.6530   -2.3080    0.0000 C   0  0
   27.9380   -2.7200    0.0000 C   0  0
   27.9380   -3.5450    0.0000 C   0  0
   27.2240   -3.9580    0.0000 C   0  0
   26.5090   -3.5450    0.0000 O   0  0
   35.0830    4.7050    0.0000 C   0  0
   35.0830    3.8800    0.0000 C   0  0
   35.7970    3.4670    0.0000 C   0  0
   35.7970    2.6420    0.0000 C   0  0
   36.5120    2.2300    0.0000 C   0  0
   37.2260    2.6420    0.0000 C   0  0
   37.9410    2.2300    0.0000 C   0  0
   37.9410    1.4050    0.0000 C   0  0
   38.6550    0.9920    0.0000 C   0  0
   38.6550    0.1670    0.0000 C   0  0
   37.9410   -0.2450    0.0000 C   0  0
   37.9410   -1.0700    0.0000 C   0  0
   37.2260   -1.4830    0.0000 C   0  0
   37.2260   -2.3080    0.0000 C   0  0
   36.5120   -2.7200    0.0000 C   0  0
   36.5120   -3.5450    0.0000 C   0  0
   35.7970   -3.9580    0.0000 C   0  0
   35.7970   -4.7830    0.0000 C   0  0
   36.5120   -5.1950    0.0000 O   0  0
   21.5080  -13.8580    0.0000 C   0  0
   22.2220  -13.4450    0.0000 C   0  0
   22.2220  -12.6200    0.0000 C   0  0
   22.9370  -12.2080    0.0000 C   0  0
   22.9370  -11.3830    0.0000 C   0  0
   23.6510  -10.9700    0.0000 C   0  0
   23.6510  -10.1450    0.0000 C   0  0
   22.9370   -9.7330    0.0000 C   0  0
   22.2220  -10.1450    0.0000 C   0  0
   21.5080   -9.7330    0.0000 C   0  0
   21.5080   -8.9080    0.0000 C   0  0
   20.7940   -8.4950    0.0000 C   0  0
   20.7940   -7.6700    0.0000 C   0  0
   21.5080   -7.2580    0.0000 C   0  0
   21.5080   -6.4330    0.0000 C   0  0
   22.2220   -6.0200    0.0000 C   0  0
   22.9370   -6.4330    0.0000 C   0  0
   23.6510   -6.0200    0.0000 C   0  0
   24.3660   -6.4330    0.0000 C   0  0
   25.0800   -6.0200    0.0000 C   0  0
   25.0800   -5.1950    0.0000 O   0  0
   45.8000   -2.3080    0.0000 C   0  0
   45.0860   -2.7200    0.0000 C   0  0
   44.3710   -2.3080    0.0000 C   0  0
   43.6570   -2.7200    0.0000 C   0  0
   43.6570   -3.5450    0.0000 C   0  0
   44.3710   -3.9580    0.0000 C   0  0
   44.3710   -4.7830    0.0000 C   0  0
   43.6570   -5.1950    0.0000 C   0  0
   43.6570   -6.0200    0.0000 C   0  0
   42.9420   -6.4330    0.0000 C   0  0
   42.2280   -6.0200    0.0000 C   0  0
   41.5130   -6.4330    0.0000 C   0  0
   40.7990   -6.0200    0.0000 C   0  0
   40.0840   -6.4330    0.0000 C   0  0
   39.3700   -6.0200    0.0000 C   0  0
   38.6550   -6.4330    0.0000 C   0  0
   37.9410   -6.0200    0.0000 C   0  0
   37.2260   -6.4330    0.0000 C   0  0
   37.2260   -7.2580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 86  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20105  1  0
 21 65  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10309

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
16923

> <Molecular_Formula>
C87H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1518.956579

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   36.4770   -9.9750    0.0000 C   0  0
   35.7630   -9.5630    0.0000 C   0  0  1  0  0  0
   35.0480   -9.9750    0.0000 C   0  0
   37.1920   -9.5630    0.0000 O   0  0
   34.3340   -9.5630    0.0000 O   0  0
   35.7630   -8.7380    0.0000 O   0  0
   32.1900   -9.9750    0.0000 C   0  0
   31.4760  -10.3880    0.0000 C   0  0  1  0  0  0
   31.4760  -11.2130    0.0000 C   0  0
   32.9050  -10.3880    0.0000 O   0  0
   30.7610  -11.6250    0.0000 O   0  0
   30.7610   -9.9750    0.0000 O   0  0
   33.6190   -9.9750    0.0000 P   0  0
   33.2070   -9.2610    0.0000 O   0  0
   34.0320  -10.6900    0.0000 O   0  0
   39.3350   -9.9750    0.0000 C   0  0
   40.0500  -10.3880    0.0000 C   0  0  1  0  0  0
   40.0500  -11.2130    0.0000 C   0  0
   38.6210  -10.3880    0.0000 O   0  0
   39.3350  -11.6250    0.0000 O   0  0
   40.7640   -9.9750    0.0000 O   0  0
   37.9060   -9.9750    0.0000 P   0  0
   37.4940  -10.6900    0.0000 O   0  0
   38.3190   -9.2610    0.0000 O   0  0
   32.1900  -21.5250    0.0000 C   0  0
   31.4760  -21.1130    0.0000 C   0  0
   30.7610  -21.5250    0.0000 C   0  0
   30.0470  -21.1130    0.0000 C   0  0
   30.0470  -20.2880    0.0000 C   0  0
   29.3320  -19.8750    0.0000 C   0  0
   29.3320  -19.0500    0.0000 C   0  0
   30.0470  -18.6380    0.0000 C   0  0
   30.0470  -17.8130    0.0000 C   0  0
   30.7610  -17.4000    0.0000 C   0  0
   31.4760  -17.8130    0.0000 C   0  0
   32.1900  -17.4000    0.0000 C   0  0
   32.1900  -16.5750    0.0000 C   0  0
   31.4760  -16.1630    0.0000 C   0  0
   30.7610  -16.5750    0.0000 C   0  0
   30.0470  -16.1630    0.0000 C   0  0
   30.0470  -15.3380    0.0000 C   0  0
   29.3320  -14.9250    0.0000 C   0  0
   29.3320  -14.1000    0.0000 C   0  0
   30.0470  -13.6880    0.0000 C   0  0
   30.0470  -12.8630    0.0000 C   0  0
   30.7610  -12.4500    0.0000 C   0  0
   31.4760  -12.8630    0.0000 O   0  0
   22.9020  -16.1630    0.0000 C   0  0
   22.9020  -15.3380    0.0000 C   0  0
   22.1880  -14.9250    0.0000 C   0  0
   22.1880  -14.1000    0.0000 C   0  0
   22.9020  -13.6880    0.0000 C   0  0
   23.6170  -14.1000    0.0000 C   0  0
   24.3310  -13.6880    0.0000 C   0  0
   24.3310  -12.8630    0.0000 C   0  0
   23.6170  -12.4500    0.0000 C   0  0
   23.6170  -11.6250    0.0000 C   0  0
   24.3310  -11.2130    0.0000 C   0  0
   24.3310  -10.3880    0.0000 C   0  0
   25.0460   -9.9750    0.0000 C   0  0
   25.7600  -10.3880    0.0000 C   0  0
   26.4750   -9.9750    0.0000 C   0  0
   27.1890  -10.3880    0.0000 C   0  0
   27.9040   -9.9750    0.0000 C   0  0
   28.6180  -10.3880    0.0000 C   0  0
   29.3320   -9.9750    0.0000 C   0  0
   30.0470  -10.3880    0.0000 C   0  0
   30.0470  -11.2130    0.0000 O   0  0
   49.3380   -5.0250    0.0000 C   0  0
   48.6230   -5.4380    0.0000 C   0  0
   48.6230   -6.2630    0.0000 C   0  0
   47.9090   -6.6750    0.0000 C   0  0
   47.9090   -7.5000    0.0000 C   0  0
   48.6230   -7.9130    0.0000 C   0  0
   48.6230   -8.7380    0.0000 C   0  0
   47.9090   -9.1500    0.0000 C   0  0
   47.9090   -9.9750    0.0000 C   0  0
   47.1940  -10.3880    0.0000 C   0  0
   46.4800   -9.9750    0.0000 C   0  0
   45.7650  -10.3880    0.0000 C   0  0
   45.0510   -9.9750    0.0000 C   0  0
   44.3360  -10.3880    0.0000 C   0  0
   43.6220   -9.9750    0.0000 C   0  0
   42.9070  -10.3880    0.0000 C   0  0
   42.1930   -9.9750    0.0000 C   0  0
   41.4780  -10.3880    0.0000 C   0  0
   41.4780  -11.2130    0.0000 O   0  0
   37.9060  -21.5250    0.0000 C   0  0
   38.6210  -21.1130    0.0000 C   0  0
   38.6210  -20.2880    0.0000 C   0  0
   39.3350  -19.8750    0.0000 C   0  0
   39.3350  -19.0500    0.0000 C   0  0
   40.0500  -18.6380    0.0000 C   0  0
   40.0500  -17.8130    0.0000 C   0  0
   39.3350  -17.4000    0.0000 C   0  0
   38.6210  -17.8130    0.0000 C   0  0
   37.9060  -17.4000    0.0000 C   0  0
   37.9060  -16.5750    0.0000 C   0  0
   37.1920  -16.1630    0.0000 C   0  0
   37.1920  -15.3380    0.0000 C   0  0
   37.9060  -14.9250    0.0000 C   0  0
   37.9060  -14.1000    0.0000 C   0  0
   38.6210  -13.6880    0.0000 C   0  0
   38.6210  -12.8630    0.0000 C   0  0
   39.3350  -12.4500    0.0000 C   0  0
   40.0500  -12.8630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 67  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 17 21  1  6
 18 20  1  0
 19 22  1  0
 20105  1  0
 21 86  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10310

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16924

> <Molecular_Formula>
C87H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1518.956579

$$$$

  SciTegic01210910592D

106105  0  0  1  0            999 V2000
   36.8140   -1.3740    0.0000 C   0  0
   36.1000   -1.7860    0.0000 C   0  0  2  0  0  0
   35.3860   -1.3740    0.0000 C   0  0
   37.5290   -1.7860    0.0000 O   0  0
   34.6710   -1.7860    0.0000 O   0  0
   36.1000   -2.6110    0.0000 O   0  0
   32.5280   -1.3740    0.0000 C   0  0
   31.8130   -0.9610    0.0000 C   0  0  1  0  0  0
   31.8130   -0.1360    0.0000 C   0  0
   33.2420   -0.9610    0.0000 O   0  0
   32.5280    0.2760    0.0000 O   0  0
   31.0990   -1.3740    0.0000 O   0  0
   33.9570   -1.3740    0.0000 P   0  0
   33.5440   -2.0880    0.0000 O   0  0
   34.3690   -0.6590    0.0000 O   0  0
   39.6720   -1.3740    0.0000 C   0  0
   40.3870   -0.9610    0.0000 C   0  0  1  0  0  0
   41.1010   -1.3740    0.0000 C   0  0
   38.9580   -0.9610    0.0000 O   0  0
   41.8160   -0.9610    0.0000 O   0  0
   40.3870   -0.1360    0.0000 O   0  0
   38.2430   -1.3740    0.0000 P   0  0
   37.8310   -0.6590    0.0000 O   0  0
   38.6560   -2.0880    0.0000 O   0  0
   31.0990   10.1760    0.0000 C   0  0
   31.8130    9.7640    0.0000 C   0  0
   32.5280   10.1760    0.0000 C   0  0
   33.2420    9.7640    0.0000 C   0  0
   33.2420    8.9390    0.0000 C   0  0
   33.9570    8.5260    0.0000 C   0  0
   33.9570    7.7010    0.0000 C   0  0
   33.2420    7.2890    0.0000 C   0  0
   33.2420    6.4640    0.0000 C   0  0
   32.5280    6.0510    0.0000 C   0  0
   31.8130    6.4640    0.0000 C   0  0
   31.0990    6.0510    0.0000 C   0  0
   31.0990    5.2260    0.0000 C   0  0
   31.8130    4.8140    0.0000 C   0  0
   32.5280    5.2260    0.0000 C   0  0
   33.2420    4.8140    0.0000 C   0  0
   33.2420    3.9890    0.0000 C   0  0
   33.9570    3.5760    0.0000 C   0  0
   33.9570    2.7510    0.0000 C   0  0
   33.2420    2.3390    0.0000 C   0  0
   33.2420    1.5140    0.0000 C   0  0
   32.5280    1.1010    0.0000 C   0  0
   31.8130    1.5140    0.0000 O   0  0
   21.0960    1.1010    0.0000 C   0  0
   21.8110    1.5140    0.0000 C   0  0
   21.8110    2.3390    0.0000 C   0  0
   22.5250    2.7510    0.0000 C   0  0
   23.2400    2.3390    0.0000 C   0  0
   23.9540    2.7510    0.0000 C   0  0
   24.6680    2.3390    0.0000 C   0  0
   24.6680    1.5140    0.0000 C   0  0
   23.9540    1.1010    0.0000 C   0  0
   23.9540    0.2760    0.0000 C   0  0
   24.6680   -0.1360    0.0000 C   0  0
   24.6680   -0.9610    0.0000 C   0  0
   25.3830   -1.3740    0.0000 C   0  0
   26.0970   -0.9610    0.0000 C   0  0
   26.8120   -1.3740    0.0000 C   0  0
   27.5260   -0.9610    0.0000 C   0  0
   28.2410   -1.3740    0.0000 C   0  0
   28.9550   -0.9610    0.0000 C   0  0
   29.6700   -1.3740    0.0000 C   0  0
   30.3840   -0.9610    0.0000 C   0  0
   30.3840   -0.1360    0.0000 O   0  0
   50.3890    1.5140    0.0000 C   0  0
   50.3890    2.3390    0.0000 C   0  0
   49.6750    2.7510    0.0000 C   0  0
   48.9600    2.3390    0.0000 C   0  0
   48.9600    1.5140    0.0000 C   0  0
   49.6750    1.1010    0.0000 C   0  0
   49.6750    0.2760    0.0000 C   0  0
   48.9600   -0.1360    0.0000 C   0  0
   48.9600   -0.9610    0.0000 C   0  0
   48.2460   -1.3740    0.0000 C   0  0
   47.5320   -0.9610    0.0000 C   0  0
   46.8170   -1.3740    0.0000 C   0  0
   46.1030   -0.9610    0.0000 C   0  0
   45.3880   -1.3740    0.0000 C   0  0
   44.6740   -0.9610    0.0000 C   0  0
   43.9590   -1.3740    0.0000 C   0  0
   43.2450   -0.9610    0.0000 C   0  0
   42.5300   -1.3740    0.0000 C   0  0
   42.5300   -2.1990    0.0000 O   0  0
   40.3870    9.7640    0.0000 C   0  0
   40.3870    8.9390    0.0000 C   0  0
   41.1010    8.5260    0.0000 C   0  0
   41.1010    7.7010    0.0000 C   0  0
   41.8160    7.2890    0.0000 C   0  0
   42.5300    7.7010    0.0000 C   0  0
   43.2450    7.2890    0.0000 C   0  0
   43.2450    6.4640    0.0000 C   0  0
   43.9590    6.0510    0.0000 C   0  0
   43.9590    5.2260    0.0000 C   0  0
   43.2450    4.8140    0.0000 C   0  0
   43.2450    3.9890    0.0000 C   0  0
   42.5300    3.5760    0.0000 C   0  0
   42.5300    2.7510    0.0000 C   0  0
   41.8160    2.3390    0.0000 C   0  0
   41.8160    1.5140    0.0000 C   0  0
   41.1010    1.1010    0.0000 C   0  0
   41.1010    0.2760    0.0000 C   0  0
   41.8160   -0.1360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  8 12  1  6
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12 67  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 86  1  0
 21105  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10311

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
16925

> <Molecular_Formula>
C87H140O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1518.956579

$$$$

  SciTegic01210910592D

108107  0  0  1  0            999 V2000
   29.2040   -4.1370    0.0000 C   0  0
   28.4900   -4.5500    0.0000 C   0  0  2  0  0  0
   27.7750   -4.1370    0.0000 C   0  0
   29.9180   -4.5500    0.0000 O   0  0
   27.0610   -4.5500    0.0000 O   0  0
   28.4900   -5.3750    0.0000 O   0  0
   24.9170   -4.1370    0.0000 C   0  0
   24.2030   -3.7250    0.0000 C   0  0  1  0  0  0
   23.4880   -4.1370    0.0000 C   0  0
   25.6320   -3.7250    0.0000 O   0  0
   22.7740   -3.7250    0.0000 O   0  0
   24.2030   -2.9000    0.0000 O   0  0
   26.3460   -4.1370    0.0000 P   0  0
   25.9340   -4.8520    0.0000 O   0  0
   26.7590   -3.4230    0.0000 O   0  0
   32.0620   -4.1370    0.0000 C   0  0
   32.7760   -3.7250    0.0000 C   0  0  1  0  0  0
   33.4910   -4.1370    0.0000 C   0  0
   31.3480   -3.7250    0.0000 O   0  0
   34.2050   -3.7250    0.0000 O   0  0
   32.7760   -2.9000    0.0000 O   0  0
   30.6330   -4.1370    0.0000 P   0  0
   30.2200   -3.4230    0.0000 O   0  0
   31.0460   -4.8520    0.0000 O   0  0
   21.3450   -8.6750    0.0000 C   0  0
   20.6300   -9.0870    0.0000 C   0  0
   20.6300   -9.9120    0.0000 C   0  0
   19.9160  -10.3250    0.0000 C   0  0
   19.2020   -9.9120    0.0000 C   0  0
   18.4870  -10.3250    0.0000 C   0  0
   17.7720   -9.9120    0.0000 C   0  0
   17.7720   -9.0870    0.0000 C   0  0
   17.0580   -8.6750    0.0000 C   0  0
   17.0580   -7.8500    0.0000 C   0  0
   17.7720   -7.4370    0.0000 C   0  0
   18.4870   -7.8500    0.0000 C   0  0
   19.2020   -7.4370    0.0000 C   0  0
   19.2020   -6.6120    0.0000 C   0  0
   18.4870   -6.2000    0.0000 C   0  0
   18.4870   -5.3750    0.0000 C   0  0
   19.2020   -4.9620    0.0000 C   0  0
   19.2020   -4.1370    0.0000 C   0  0
   19.9160   -3.7250    0.0000 C   0  0
   20.6300   -4.1370    0.0000 C   0  0
   21.3450   -3.7250    0.0000 C   0  0
   22.0590   -4.1370    0.0000 C   0  0
   22.0590   -4.9620    0.0000 O   0  0
   42.7790    1.2250    0.0000 C   0  0
   42.0650    0.8130    0.0000 C   0  0
   42.0650   -0.0120    0.0000 C   0  0
   41.3500   -0.4250    0.0000 C   0  0
   41.3500   -1.2500    0.0000 C   0  0
   42.0650   -1.6620    0.0000 C   0  0
   42.0650   -2.4870    0.0000 C   0  0
   41.3500   -2.9000    0.0000 C   0  0
   41.3500   -3.7250    0.0000 C   0  0
   40.6360   -4.1370    0.0000 C   0  0
   39.9210   -3.7250    0.0000 C   0  0
   39.2070   -4.1370    0.0000 C   0  0
   38.4920   -3.7250    0.0000 C   0  0
   37.7780   -4.1370    0.0000 C   0  0
   37.0630   -3.7250    0.0000 C   0  0
   36.3490   -4.1370    0.0000 C   0  0
   35.6340   -3.7250    0.0000 C   0  0
   34.9200   -4.1370    0.0000 C   0  0
   34.9200   -4.9620    0.0000 O   0  0
   32.7760    7.0000    0.0000 C   0  0
   32.7760    6.1750    0.0000 C   0  0
   33.4910    5.7630    0.0000 C   0  0
   33.4910    4.9380    0.0000 C   0  0
   34.2050    4.5250    0.0000 C   0  0
   34.9200    4.9380    0.0000 C   0  0
   35.6340    4.5250    0.0000 C   0  0
   35.6340    3.7000    0.0000 C   0  0
   36.3490    3.2880    0.0000 C   0  0
   36.3490    2.4630    0.0000 C   0  0
   35.6340    2.0500    0.0000 C   0  0
   35.6340    1.2250    0.0000 C   0  0
   34.9200    0.8130    0.0000 C   0  0
   34.9200   -0.0120    0.0000 C   0  0
   34.2050   -0.4250    0.0000 C   0  0
   34.2050   -1.2500    0.0000 C   0  0
   33.4910   -1.6620    0.0000 C   0  0
   33.4910   -2.4870    0.0000 C   0  0
   34.2050   -2.9000    0.0000 O   0  0
   20.6300   -1.6620    0.0000 C   0  0
   19.9160   -1.2500    0.0000 C   0  0
   19.2020   -1.6620    0.0000 C   0  0
   18.4870   -1.2500    0.0000 C   0  0
   18.4870   -0.4250    0.0000 C   0  0
   17.7720   -0.0120    0.0000 C   0  0
   17.7720    0.8130    0.0000 C   0  0
   18.4870    1.2250    0.0000 C   0  0
   18.4870    2.0500    0.0000 C   0  0
   19.2020    2.4630    0.0000 C   0  0
   19.9160    2.0500    0.0000 C   0  0
   20.6300    2.4630    0.0000 C   0  0
   21.3450    2.0500    0.0000 C   0  0
   21.3450    1.2250    0.0000 C   0  0
   20.6300    0.8130    0.0000 C   0  0
   20.6300   -0.0120    0.0000 C   0  0
   21.3450   -0.4250    0.0000 C   0  0
   22.0590   -0.0120    0.0000 C   0  0
   22.7740   -0.4250    0.0000 C   0  0
   22.7740   -1.2500    0.0000 C   0  0
   23.4880   -1.6620    0.0000 C   0  0
   23.4880   -2.4870    0.0000 C   0  0
   22.7740   -2.9000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 46  1  0
 12107  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 65  1  0
 21 84  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  2  0
104105  1  0
105106  1  0
106107  1  0
107108  2  0
M  END
> <Synonyms>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10312

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
16926

> <Molecular_Formula>
C89H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1544.972229

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    4.6490   -0.3000    0.0000 O   0  0
    5.3630    0.9370    0.0000 O   0  0
    6.7920   -1.5380    0.0000 O   0  0
    5.3630   -2.3630    0.0000 O   0  0
    6.7920    0.1120    0.0000 O   0  0
    3.9340   -2.3630    0.0000 O   0  0
    3.2200   -1.1260    0.0000 O   0  0
    5.3630    3.4120    0.0000 O   0  0
    4.6490    2.1740    0.0000 O   0  0
    6.0780   -1.1260    0.0000 C   0  0  1  0  0  0
    5.3630   -1.5380    0.0000 C   0  0  1  0  0  0
    6.0780   -0.3000    0.0000 C   0  0  2  0  0  0
    4.6490   -1.1260    0.0000 C   0  0  1  0  0  0
    5.3630    0.1120    0.0000 C   0  0  1  0  0  0
    3.9340   -1.5380    0.0000 C   0  0
    6.0780    1.3500    0.0000 C   0  0
    6.0780    2.1740    0.0000 C   0  0
    6.7920    0.9370    0.0000 C   0  0
    6.7920    2.5870    0.0000 C   0  0
    7.5060    1.3500    0.0000 C   0  0
    7.5060    2.1740    0.0000 C   0  0
    5.3630    2.5870    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 14  2  1  1
  2 16  1  0
 10  3  1  1
 11  4  1  6
 12  5  1  6
  6 15  1  0
  7 15  2  0
  8 22  1  0
  9 22  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 16 17  2  0
 16 18  1  0
 17 19  1  0
 17 22  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
1-salicylate glucuronide

> <Source_Id>
HMDB10313

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-salicylate glucuronide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](Oc2ccccc2C(=O)O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
16927

> <Molecular_Formula>
C13H14O9

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.063785

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    5.4950   -0.7940    0.0000 O   0  0
    3.3520   -2.0320    0.0000 O   0  0
    4.7800   -2.8570    0.0000 O   0  0
    4.7800    0.4430    0.0000 O   0  0
    3.3520   -0.3820    0.0000 O   0  0
    6.2100   -2.8570    0.0000 O   0  0
    6.9240   -1.6190    0.0000 O   0  0
    3.3520    0.4430    0.0000 O   0  0
    2.6370    1.6810    0.0000 O   0  0
    4.0660   -1.6190    0.0000 C   0  0  1  0  0  0
    4.7800   -2.0320    0.0000 C   0  0  1  0  0  0
    4.0660   -0.7940    0.0000 C   0  0  2  0  0  0
    5.4950   -1.6190    0.0000 C   0  0  1  0  0  0
    4.7800   -0.3820    0.0000 C   0  0  1  0  0  0
    6.2100   -2.0320    0.0000 C   0  0
    4.0660    0.8560    0.0000 C   0  0
    4.0660    1.6810    0.0000 C   0  0
    3.3520    2.0930    0.0000 C   0  0
    4.7800    2.0930    0.0000 C   0  0
    3.3520    2.9180    0.0000 C   0  0
    4.7800    2.9180    0.0000 C   0  0
    4.0660    3.3310    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 10  2  1  6
 11  3  1  1
 14  4  1  6
  4 16  1  0
 12  5  1  1
  6 15  1  0
  7 15  2  0
  8 16  2  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Synonyms>
Silicylacyl glucuronide

> <Source_Id>
HMDB10314

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Silicylacyl glucuronide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
16928

> <Molecular_Formula>
C13H14O9

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.063785

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
   11.0050    2.2280    0.0000 O   0  0
    5.8650   -0.5290    0.0000 O   0  0
    4.8020    0.7330    0.0000 O   0  0
    4.5220   -0.0430    0.0000 O   0  0
    5.3050   -2.0810    0.0000 O   0  0
    3.6810   -2.3710    0.0000 O   0  0
    2.6170   -1.1100    0.0000 O   0  0
    2.3650    0.2970    0.0000 O   0  0
    3.4580    1.2180    0.0000 O   0  0
    8.5820    0.6830    0.0000 C   0  0
    8.0500    1.3140    0.0000 C   0  0
    9.3940    0.8280    0.0000 C   0  0
    9.6740    1.6040    0.0000 C   0  0  2  0  0  0
    7.2380    1.1680    0.0000 C   0  0  2  0  0  0
    8.3310    2.0890    0.0000 C   0  0
    9.1430    2.2350    0.0000 C   0  0
    8.3020   -0.0930    0.0000 C   0  0
   10.0460    0.3220    0.0000 C   0  0
    6.9580    0.3920    0.0000 C   0  0
    7.4900   -0.2380    0.0000 C   0  0
   10.4990    1.5770    0.0000 C   0  0
   10.7280    0.7850    0.0000 C   0  0
    6.7060    1.7990    0.0000 C   0  0
   10.0340    2.3460    0.0000 C   0  0
    7.5180    1.9440    0.0000 C   0  0
    5.8940    1.6540    0.0000 C   0  0
    6.1460    0.2470    0.0000 C   0  0
    5.6140    0.8780    0.0000 C   0  0
    5.0530   -0.6740    0.0000 C   0  0  2  0  0  0
    4.7730   -1.4500    0.0000 C   0  0  1  0  0  0
    3.9610   -1.5950    0.0000 C   0  0  2  0  0  0
    3.4290   -0.9640    0.0000 C   0  0  1  0  0  0
    3.7090   -0.1880    0.0000 C   0  0  1  0  0  0
    3.1780    0.4420    0.0000 C   0  0
  1 21  2  0
  2 27  1  0
 29  2  1  1
  3 28  2  0
  4 29  1  0
  4 33  1  0
 30  5  1  6
 31  6  1  1
 32  7  1  6
  8 34  1  0
  9 34  2  0
 10 11  1  0
 10 12  1  0
 10 17  1  0
 11 14  1  0
 11 15  1  0
 12 13  1  0
 12 18  1  0
 13 16  1  6
 13 21  1  0
 13 24  1  1
 14 19  1  0
 14 23  1  6
 14 25  1  1
 15 16  1  0
 17 20  1  0
 18 22  1  0
 19 20  1  0
 19 27  2  0
 21 22  1  0
 23 26  1  0
 26 28  1  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
M  END
> <Synonyms>
4-Hydroxyandrostenedione glucuronide

> <Source_Id>
HMDB10315

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxyandrostenedione glucuronide

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)C(=O)CC[C@]34C)C1CCC2=O

> <MMDid>
16929

> <Molecular_Formula>
C25H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.220285

$$$$

  SciTegic01210910592D

 35 39  0  0  1  0            999 V2000
    4.9860    0.6910    0.0000 O   0  0
   12.0070    2.0740    0.0000 O   0  0
    4.7340    2.0980    0.0000 O   0  0
    3.3620    0.4000    0.0000 O   0  0
    2.2980    1.6620    0.0000 O   0  0
    2.8590    3.2140    0.0000 O   0  0
    3.9510    4.1350    0.0000 O   0  0
    5.2950    3.6490    0.0000 O   0  0
    8.7660    0.6410    0.0000 C   0  0  1  0  0  0
    9.5780    0.7860    0.0000 C   0  0  1  0  0  0
    8.2340    1.2720    0.0000 C   0  0  1  0  0  0
    9.8590    1.5620    0.0000 C   0  0  1  0  0  0
    7.4220    1.1270    0.0000 C   0  0  2  0  0  0
    7.1420    0.3510    0.0000 C   0  0  2  0  0  0
   10.6830    1.5360    0.0000 C   0  0  2  0  0  0
    8.5150    2.0480    0.0000 C   0  0
    9.3270    2.1930    0.0000 C   0  0
    8.4860   -0.1350    0.0000 C   0  0
   10.2300    0.2800    0.0000 C   0  0
    7.6740   -0.2800    0.0000 C   0  0
   10.9120    0.7430    0.0000 C   0  0
    6.8900    1.7570    0.0000 C   0  0
    6.3300    0.2060    0.0000 C   0  0
   10.2180    2.3050    0.0000 C   0  0
    7.7020    1.9020    0.0000 C   0  0
    6.0780    1.6120    0.0000 C   0  0
   11.1900    2.1870    0.0000 C   0  0  2  0  0  0
    5.7980    0.8360    0.0000 C   0  0  1  0  0  0
   10.8790    2.9510    0.0000 C   0  0
    4.4540    1.3220    0.0000 C   0  0  2  0  0  0
    3.6420    1.1760    0.0000 C   0  0  1  0  0  0
    3.1100    1.8070    0.0000 C   0  0  2  0  0  0
    4.2020    2.7280    0.0000 C   0  0  1  0  0  0
    3.3900    2.5830    0.0000 C   0  0  1  0  0  0
    4.4830    3.5040    0.0000 C   0  0
 28  1  1  6
 30  1  1  1
  2 27  1  0
  3 30  1  0
  3 33  1  0
 31  4  1  6
 32  5  1  1
 34  6  1  6
  7 35  1  0
  8 35  2  0
  9 10  1  0
  9 11  1  0
  9 18  1  6
 10 12  1  0
 10 19  1  1
 11 13  1  0
 11 16  1  1
 12 15  1  0
 12 17  1  6
 12 24  1  1
 13 14  1  0
 13 22  1  6
 13 25  1  1
 14 20  1  6
 14 23  1  0
 15 21  1  1
 15 27  1  0
 16 17  1  0
 18 20  1  0
 19 21  1  0
 22 26  1  0
 23 28  1  0
 26 28  1  0
 27 29  1  6
 30 31  1  0
 31 32  1  0
 32 34  1  0
 33 34  1  0
 33 35  1  1
M  END
> <Synonyms>
Pregnanediol-3-glucuronide

> <Source_Id>
HMDB10318

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Pregnanediol-3-glucuronide

> <Canonical_Smiles>
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
16930

> <Molecular_Formula>
C27H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.30362

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    2.6170   -3.3730    0.0000 O   0  0
    2.3200   -1.9750    0.0000 O   0  0
    5.0380   -2.8580    0.0000 O   0  0
    3.9340   -1.6320    0.0000 O   0  0
    4.5280   -4.4280    0.0000 O   0  0
    3.4660   -5.3840    0.0000 O   0  0
    2.1070   -4.9420    0.0000 O   0  0
    2.5750    0.1440    0.0000 N   0  0
    4.2310   -3.0300    0.0000 C   0  0  2  0  0  0
    3.6790   -2.4170    0.0000 C   0  0  2  0  0  0
    3.9760   -3.8140    0.0000 C   0  0  1  0  0  0
    2.8720   -2.5880    0.0000 C   0  0  1  0  0  0
    3.1690   -3.9860    0.0000 C   0  0  1  0  0  0
    2.9140   -4.7710    0.0000 C   0  0
    2.5750   -1.1910    0.0000 C   0  0
    3.3600   -0.9360    0.0000 C   0  0
    3.3600   -0.1110    0.0000 C   0  0
    2.0900   -0.5230    0.0000 C   0  0
    4.0740   -1.3480    0.0000 C   0  0
    4.0740    0.3020    0.0000 C   0  0
    4.7880   -0.9360    0.0000 C   0  0
    4.7880   -0.1110    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 12  2  1  1
  2 15  1  0
  9  3  1  1
 10  4  1  6
 11  5  1  6
  6 14  1  0
  7 14  2  0
  8 17  1  0
  8 18  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  1
 15 16  1  0
 15 18  2  0
 16 17  2  0
 16 19  1  0
 17 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Synonyms>
Inodxyl glucuronide

> <Source_Id>
HMDB10319

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Inodxyl glucuronide

> <Canonical_Smiles>
O[C@H]1[C@H](Oc2c[nH]c3ccccc23)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O

> <MMDid>
16931

> <Molecular_Formula>
C14H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.084854

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2
   11.9840    0.1920    0.0000 O   0  0
    8.4720    1.1900    0.0000 O   0  0
    6.0350    0.7540    0.0000 O   0  0
   10.3700    1.2300    0.0000 O   0  0
   12.5380    0.9730    0.0000 O   0  0
    4.6910    1.2400    0.0000 O   0  0
    5.4750   -0.7970    0.0000 O   0  0
    3.8510   -1.0880    0.0000 O   0  0
    2.7870    0.1740    0.0000 O   0  0
    2.5350    1.5800    0.0000 O   0  0
    3.6280    2.5010    0.0000 O   0  0
   10.0670   -0.7020    0.0000 C   0  0
   10.3480    0.0740    0.0000 C   0  0
    9.2550   -0.8470    0.0000 C   0  0
    8.7230   -0.2170    0.0000 C   0  0
    7.9110   -0.3620    0.0000 C   0  0
   11.1720    0.0470    0.0000 C   0  0
    7.6310   -1.1380    0.0000 C   0  0
   10.7180   -1.2080    0.0000 C   0  0
    8.9750   -1.6230    0.0000 C   0  0
    9.8160    0.7050    0.0000 C   0  0
   11.4010   -0.7450    0.0000 C   0  0
    8.1630   -1.7680    0.0000 C   0  0
    9.0040    0.5590    0.0000 C   0  0
    7.3790    0.2690    0.0000 C   0  0
    6.8190   -1.2830    0.0000 C   0  0
   10.7070    0.8160    0.0000 C   0  0
    8.1910    0.4140    0.0000 C   0  0
   11.1120    0.8700    0.0000 C   0  0
    6.5670    0.1240    0.0000 C   0  0
    6.2870   -0.6520    0.0000 C   0  0
   11.7950    1.3330    0.0000 C   0  0
    5.2230    0.6090    0.0000 C   0  0
    4.9430   -0.1670    0.0000 C   0  0
    4.1310   -0.3120    0.0000 C   0  0
    3.8790    1.0950    0.0000 C   0  0
    3.5990    0.3190    0.0000 C   0  0
    3.3480    1.7250    0.0000 C   0  0
  2 18  1  0
  3 25  2  0
  4 31  1  0
  4 34  1  0
  5 30  1  0
  6 33  1  0
  7 34  1  0
  7 37  1  0
  8 35  1  0
  9 36  1  0
 10 38  1  0
 11 39  1  0
 12 39  2  0
 13 14  1  0
 13 15  1  0
 13 20  1  0
 14 18  1  0
 14 22  1  0
 14 28  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 16 25  1  0
 17 19  1  0
 17 26  1  0
 17 29  1  0
 18 23  1  0
 18 30  1  0
 19 24  1  0
 19 27  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 26 31  1  0
 27 32  1  0
 30 33  1  0
 31 32  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 37 38  1  0
 37 39  1  0
M  CHG  1   1   2
M  END
> <Synonyms>
Cortolone-3-glucuronide

> <Source_Id>
HMDB10320

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cortolone-3-glucuronide

> <Canonical_Smiles>
[Ba+2].CC12CC(CCC1CCC3C4CCC(O)(C(O)CO)C4(C)CC(=O)C23)OC5OC(C(O)C(O)C5O)C(=O)O

> <MMDid>
16932

> <Molecular_Formula>
C27H42BaO11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
680.179054

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   12.2540    1.8580    0.0000 O   0  0
    6.0500    0.3620    0.0000 O   0  0
    6.3020   -1.0450    0.0000 O   0  0
    4.4260    0.0710    0.0000 O   0  0
    5.2090   -1.9660    0.0000 O   0  0
    3.5850   -2.2560    0.0000 O   0  0
    2.5210   -0.9950    0.0000 O   0  0
    3.0820    0.5570    0.0000 O   0  0
    9.2990    0.9430    0.0000 C   0  0  1  0  0  0
    9.8300    0.3120    0.0000 C   0  0  2  0  0  0
   10.6430    0.4570    0.0000 C   0  0  1  0  0  0
    8.4860    0.7980    0.0000 C   0  0  2  0  0  0
   10.9230    1.2330    0.0000 C   0  0  2  0  0  0
    8.2060    0.0220    0.0000 C   0  0  1  0  0  0
    9.5790    1.7190    0.0000 C   0  0
   10.3910    1.8640    0.0000 C   0  0
    9.5500   -0.4640    0.0000 C   0  0
   11.2940   -0.0490    0.0000 C   0  0
   11.7480    1.2060    0.0000 C   0  0  2  0  0  0
    8.7380   -0.6090    0.0000 C   0  0
    7.9550    1.4280    0.0000 C   0  0
   11.9770    0.4140    0.0000 C   0  0
    7.3940   -0.1240    0.0000 C   0  0
    8.7670    1.5730    0.0000 C   0  0
   11.2830    1.9760    0.0000 C   0  0
    7.1430    1.2830    0.0000 C   0  0
    6.8620    0.5070    0.0000 C   0  0  1  0  0  0
    5.7700   -0.4140    0.0000 C   0  0
    4.9580   -0.5590    0.0000 C   0  0  2  0  0  0
    4.6780   -1.3350    0.0000 C   0  0  2  0  0  0
    3.8650   -1.4800    0.0000 C   0  0  1  0  0  0
    3.3340   -0.8500    0.0000 C   0  0  2  0  0  0
    3.6140   -0.0740    0.0000 C   0  0  1  0  0  0
 19  1  1  1
 27  2  1  6
  2 28  1  0
  3 28  2  0
  4 29  1  0
  4 33  1  0
 30  5  1  1
 31  6  1  6
 32  7  1  1
 33  8  1  6
  9 10  1  0
  9 12  1  0
  9 15  1  1
 10 11  1  0
 10 17  1  6
 11 13  1  0
 11 18  1  1
 12 14  1  0
 12 21  1  6
 12 24  1  1
 13 16  1  6
 13 19  1  0
 13 25  1  1
 14 20  1  1
 14 23  1  0
 15 16  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 26  1  0
 23 27  1  0
 26 27  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
3,17-Androstanediol glucuronide

> <Source_Id>
HMDB10321

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3,17-Androstanediol glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]1CC[C@@H]2O

> <MMDid>
16933

> <Molecular_Formula>
C25H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.27232

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
   11.2280    1.9940    0.0000 O   0  0
    5.0250    0.4980    0.0000 O   0  0
    4.7730    1.9050    0.0000 O   0  0
    3.4010    0.2080    0.0000 O   0  0
    2.3370    1.4690    0.0000 O   0  0
    2.8980    3.0210    0.0000 O   0  0
    3.9900    3.9420    0.0000 O   0  0
    5.3340    3.4570    0.0000 O   0  0
    9.8980    1.3700    0.0000 C   0  0  1  0  0  0
    9.6170    0.5940    0.0000 C   0  0
    8.8050    0.4480    0.0000 C   0  0
    8.2730    1.0790    0.0000 C   0  0
   10.7220    1.3430    0.0000 C   0  0  2  0  0  0
    9.3660    2.0000    0.0000 C   0  0
   10.2690    0.0870    0.0000 C   0  0
    8.5540    1.8550    0.0000 C   0  0
   10.9510    0.5500    0.0000 C   0  0
    8.5250   -0.3280    0.0000 C   0  0
   10.2570    2.1120    0.0000 C   0  0
    7.4610    0.9340    0.0000 C   0  0
    7.7130   -0.4730    0.0000 C   0  0
    7.1810    0.1580    0.0000 C   0  0
    6.9290    1.5650    0.0000 C   0  0
    6.3690    0.0130    0.0000 C   0  0
    6.1170    1.4190    0.0000 C   0  0
    5.8370    0.6440    0.0000 C   0  0
    4.4930    1.1290    0.0000 C   0  0  2  0  0  0
    3.6810    0.9840    0.0000 C   0  0  1  0  0  0
    3.1490    1.6140    0.0000 C   0  0  2  0  0  0
    3.4290    2.3900    0.0000 C   0  0  1  0  0  0
    4.2420    2.5360    0.0000 C   0  0  1  0  0  0
    4.5220    3.3120    0.0000 C   0  0
 13  1  1  1
  2 26  1  0
 27  2  1  1
  3 27  1  0
  3 31  1  0
 28  4  1  6
 29  5  1  1
 30  6  1  6
  7 32  1  0
  8 32  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  6
  9 19  1  1
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 18  1  0
 12 16  1  0
 12 20  1  0
 13 17  1  0
 14 16  1  0
 15 17  1  0
 18 21  1  0
 20 22  2  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
M  END
> <Synonyms>
17alpha-estradiol-3-glucuronide

> <Source_Id>
HMDB10322

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
17alpha-estradiol-3-glucuronide

> <Canonical_Smiles>
C[C@]12CCC3C(CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)C1CC[C@@H]2O

> <MMDid>
16934

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    6.0300   -0.9040    0.0000 O   0  0
    5.3150   -2.9670    0.0000 O   0  0
    3.8860   -2.1420    0.0000 O   0  0
    3.8860   -0.4920    0.0000 O   0  0
    4.6010    0.7460    0.0000 O   0  0
    6.0300    0.7460    0.0000 O   0  0
    6.7440   -2.1420    0.0000 N   0  0
    5.3150   -2.1420    0.0000 C   0  0  2  0  0  0
    4.6010   -1.7290    0.0000 C   0  0  2  0  0  0
    6.0300   -1.7290    0.0000 C   0  0  1  0  0  0
    4.6010   -0.9040    0.0000 C   0  0  1  0  0  0
    5.3150   -0.4920    0.0000 C   0  0  1  0  0  0
    6.7440   -2.9670    0.0000 C   0  0
    5.3150    0.3330    0.0000 C   0  0
    7.4590   -3.3790    0.0000 C   0  0
    7.4590   -4.2040    0.0000 C   0  0
    8.1730   -4.6170    0.0000 C   0  0
    6.7440   -4.6170    0.0000 C   0  0
    8.1730   -5.4420    0.0000 C   0  0
    6.7440   -5.4420    0.0000 C   0  0
    7.4590   -5.8540    0.0000 C   0  0
  1 10  1  0
  1 12  1  0
  8  2  1  6
  9  3  1  1
 11  4  1  6
  5 14  1  0
  6 14  2  0
 10  7  1  1
  7 13  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
Phenethylamine glucuronide

> <Source_Id>
HMDB10323

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Phenethylamine glucuronide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](NCCc2ccccc2)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
16935

> <Molecular_Formula>
C14H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.121239

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    5.4340   -0.5650    0.0000 O   0  0
    3.2900   -1.8020    0.0000 O   0  0
    4.7190   -2.6270    0.0000 O   0  0
    4.7190    0.6730    0.0000 O   0  0
    3.2900   -0.1520    0.0000 O   0  0
    6.1480   -2.6270    0.0000 O   0  0
    6.8630   -1.3900    0.0000 O   0  0
    3.2900    0.6730    0.0000 O   0  0
    4.0050   -1.3900    0.0000 C   0  0  1  0  0  0
    4.7190   -1.8020    0.0000 C   0  0  1  0  0  0
    4.0050   -0.5650    0.0000 C   0  0  2  0  0  0
    5.4340   -1.3900    0.0000 C   0  0  1  0  0  0
    4.7190   -0.1520    0.0000 C   0  0  1  0  0  0
    6.1480   -1.8020    0.0000 C   0  0
    4.0050    1.0850    0.0000 C   0  0
    4.0050    1.9100    0.0000 C   0  0
    3.2900    2.3230    0.0000 C   0  0
    4.7190    2.3230    0.0000 C   0  0
    3.2900    3.1480    0.0000 C   0  0
    4.7190    3.1480    0.0000 C   0  0
    4.0050    3.5600    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
  9  2  1  6
 10  3  1  1
 13  4  1  6
  4 15  1  0
 11  5  1  1
  6 14  1  0
  7 14  2  0
  8 15  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
Benzoyl glucuronide (Benzoic acid)

> <Source_Id>
HMDB10324

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Benzoyl glucuronide (Benzoic acid)

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
16936

> <Molecular_Formula>
C13H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.06887

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    3.7910    0.6690    0.0000 O   0  0
    3.0770    1.9060    0.0000 O   0  0
    1.6480   -0.5690    0.0000 O   0  0
    3.0770   -1.3940    0.0000 O   0  0
    1.6480    1.0810    0.0000 O   0  0
    4.5060   -1.3940    0.0000 O   0  0
    5.2200   -0.1560    0.0000 O   0  0
    2.3620   -0.1560    0.0000 C   0  0  1  0  0  0
    3.0770   -0.5690    0.0000 C   0  0  1  0  0  0
    2.3620    0.6690    0.0000 C   0  0  2  0  0  0
    3.7910   -0.1560    0.0000 C   0  0  1  0  0  0
    3.0770    1.0810    0.0000 C   0  0
    4.5060   -0.5690    0.0000 C   0  0
    2.3620    2.3190    0.0000 C   0  0
    2.3620    3.1440    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  2 12  1  0
  2 14  1  0
  8  3  1  6
  9  4  1  1
 10  5  1  1
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  6
 14 15  1  0
M  END
> <Synonyms>
Ethyl glucuronide

> <Source_Id>
HMDB10325

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ethyl glucuronide

> <Canonical_Smiles>
CCOC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
16937

> <Molecular_Formula>
C8H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.073955

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
    2.8730    3.3120    0.0000 I   0  0
    4.3020    5.7870    0.0000 I   0  0
    2.8730    6.6120    0.0000 I   0  0
    0.0150    6.6120    0.0000 I   0  0
    3.5880    2.8990    0.0000 O   0  0
    5.7310    1.6620    0.0000 O   0  0
    4.3020    4.1370    0.0000 O   0  0
    4.3020    0.8370    0.0000 O   0  0
    5.7310    3.3120    0.0000 O   0  0
    2.8730    0.8370    0.0000 O   0  0
    2.1590    2.0740    0.0000 O   0  0
    1.4440    5.7870    0.0000 O   0  0
    0.0150    8.2620    0.0000 O   0  0
   -0.6990    9.4990    0.0000 O   0  0
    0.7300   10.3240    0.0000 N   0  0
    5.0170    2.0740    0.0000 C   0  0  1  0  0  0
    4.3020    1.6620    0.0000 C   0  0  1  0  0  0
    5.0170    2.8990    0.0000 C   0  0  2  0  0  0
    3.5880    2.0740    0.0000 C   0  0  1  0  0  0
    4.3020    3.3120    0.0000 C   0  0
    2.8730    1.6620    0.0000 C   0  0
    3.5880    4.5490    0.0000 C   0  0
    2.8730    4.1370    0.0000 C   0  0
    3.5880    5.3740    0.0000 C   0  0
    2.1590    4.5490    0.0000 C   0  0
    2.8730    5.7870    0.0000 C   0  0
    2.1590    5.3740    0.0000 C   0  0
    1.4440    9.0870    0.0000 C   0  0
    1.4440    8.2620    0.0000 C   0  0
    0.7300    9.4990    0.0000 C   0  0  1  0  0  0
    1.4440    6.6120    0.0000 C   0  0
    2.1590    7.8490    0.0000 C   0  0
    0.7300    7.8490    0.0000 C   0  0
    2.1590    7.0240    0.0000 C   0  0
    0.7300    7.0240    0.0000 C   0  0
    0.0150    9.0870    0.0000 C   0  0
  1 23  1  0
  2 24  1  0
  3 34  1  0
  4 35  1  0
  5 19  1  0
  5 20  1  0
 16  6  1  1
  7 20  1  0
  7 22  1  0
 17  8  1  6
 18  9  1  6
 10 21  1  0
 11 21  2  0
 12 27  1  0
 12 31  1  0
 13 36  1  0
 14 36  2  0
 30 15  1  1
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 29 32  2  0
 29 33  1  0
 30 36  1  0
 31 34  2  0
 31 35  1  0
 32 34  1  0
 33 35  2  0
M  END
> <Synonyms>
Thyroxine glucuronide

> <Source_Id>
HMDB10326

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Thyroxine glucuronide

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
16938

> <Molecular_Formula>
C21H19I4NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.718771

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   11.0300    1.8830    0.0000 O   0  0
    4.8260    0.3870    0.0000 O   0  0
    4.5750    1.7940    0.0000 O   0  0
    3.2020    0.0970    0.0000 O   0  0
    2.1380    1.3580    0.0000 O   0  0
    2.6990    2.9100    0.0000 O   0  0
    3.7910    3.8310    0.0000 O   0  0
    5.1350    3.3460    0.0000 O   0  0
    8.0750    0.9680    0.0000 C   0  0
    8.6070    0.3370    0.0000 C   0  0
    9.4190    0.4820    0.0000 C   0  0
    9.6990    1.2580    0.0000 C   0  0
    7.2630    0.8230    0.0000 C   0  0
    8.3550    1.7440    0.0000 C   0  0
    9.1670    1.8890    0.0000 C   0  0
   10.0700   -0.0240    0.0000 C   0  0
    8.3260   -0.4390    0.0000 C   0  0
    6.9820    0.0470    0.0000 C   0  0
    6.7310    1.4530    0.0000 C   0  0
   10.5240    1.2320    0.0000 C   0  0
   10.7530    0.4390    0.0000 C   0  0
    7.5140   -0.5840    0.0000 C   0  0
   10.0590    2.0010    0.0000 C   0  0
    7.5430    1.5990    0.0000 C   0  0
    6.1700   -0.0980    0.0000 C   0  0
    5.9190    1.3080    0.0000 C   0  0
    5.6380    0.5320    0.0000 C   0  0
    4.2940    1.0180    0.0000 C   0  0
    3.4820    0.8730    0.0000 C   0  0
    2.9500    1.5030    0.0000 C   0  0
    3.2310    2.2790    0.0000 C   0  0
    4.0430    2.4240    0.0000 C   0  0
    4.3230    3.2000    0.0000 C   0  0
  1 20  2  0
  2 27  1  0
  2 28  1  0
  3 28  1  0
  3 32  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 33  1  0
  8 33  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 11 16  1  0
 12 15  1  0
 12 20  1  0
 12 23  1  0
 13 18  1  0
 13 19  1  0
 13 24  1  0
 14 15  1  0
 16 21  1  0
 17 22  1  0
 18 22  2  0
 18 25  1  0
 19 26  1  0
 20 21  1  0
 25 27  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
Dehydroisoandrosterone 3-glucuronide

> <Source_Id>
HMDB10327

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dehydroisoandrosterone 3-glucuronide

> <Canonical_Smiles>
CC12CCC3C(CC=C4CC(CCC34C)OC5OC(C(O)C(O)C5O)C(=O)O)C1CCC2=O

> <MMDid>
16939

> <Molecular_Formula>
C25H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.24102

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    3.9430   -1.4940    0.0000 O   0  0
    3.2280   -0.2570    0.0000 O   0  0
    1.7990   -2.7320    0.0000 O   0  0
    3.2280   -3.5570    0.0000 O   0  0
    1.7990   -1.0820    0.0000 O   0  0
    4.6570   -3.5570    0.0000 O   0  0
    5.3720   -2.3190    0.0000 O   0  0
   -1.0580    1.3930    0.0000 N   0  0
    2.5140   -2.3190    0.0000 C   0  0  1  0  0  0
    3.2280   -2.7320    0.0000 C   0  0  1  0  0  0
    2.5140   -1.4940    0.0000 C   0  0  2  0  0  0
    3.9430   -2.3190    0.0000 C   0  0  1  0  0  0
    3.2280   -1.0820    0.0000 C   0  0  1  0  0  0
    4.6570   -2.7320    0.0000 C   0  0
    2.5140    0.1560    0.0000 C   0  0
    1.7990   -0.2570    0.0000 C   0  0
    2.5140    0.9810    0.0000 C   0  0
    1.0850    0.9810    0.0000 C   0  0
    1.0850    0.1560    0.0000 C   0  0
    1.7990    1.3930    0.0000 C   0  0
    0.3700    1.3930    0.0000 C   0  0
   -0.3440    0.9810    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 13  2  1  6
  2 15  1  0
  9  3  1  6
 10  4  1  1
 11  5  1  1
  6 14  1  0
  7 14  2  0
  8 22  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  6
 15 16  2  0
 15 17  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
M  END
> <Synonyms>
Tyramine glucuronide

> <Source_Id>
HMDB10328

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tyramine glucuronide

> <Canonical_Smiles>
NCCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1

> <MMDid>
16940

> <Molecular_Formula>
C14H19NO7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.116154

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    2.5600   -1.4540    0.0000 O   0  0
    3.2740   -0.2160    0.0000 O   0  0
    4.7030   -2.6910    0.0000 O   0  0
    4.7030   -1.0410    0.0000 O   0  0
    3.2740   -3.5160    0.0000 O   0  0
    1.8450   -3.5160    0.0000 O   0  0
    1.1310   -2.2790    0.0000 O   0  0
    1.8450   -1.0410    0.0000 O   0  0
   -1.0130    1.4340    0.0000 N   0  0
    3.9880   -2.2790    0.0000 C   0  0  2  0  0  0
    3.9880   -1.4540    0.0000 C   0  0  2  0  0  0
    3.2740   -2.6910    0.0000 C   0  0  1  0  0  0
    2.5600   -2.2790    0.0000 C   0  0  1  0  0  0
    3.2740   -1.0410    0.0000 C   0  0  1  0  0  0
    1.8450   -2.6910    0.0000 C   0  0
    2.5600    0.1960    0.0000 C   0  0
    1.8450   -0.2160    0.0000 C   0  0
    2.5600    1.0210    0.0000 C   0  0
    1.1310    1.0210    0.0000 C   0  0
    1.1310    0.1960    0.0000 C   0  0
    1.8450    1.4340    0.0000 C   0  0
    0.4160    1.4340    0.0000 C   0  0
   -0.2980    1.0210    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 14  2  1  1
  2 16  1  0
 10  3  1  1
 11  4  1  6
 12  5  1  6
  6 15  1  0
  7 15  2  0
  8 17  1  0
  9 23  1  0
 10 11  1  0
 10 12  1  0
 11 14  1  0
 12 13  1  0
 13 15  1  1
 16 17  2  0
 16 18  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
M  END
> <Synonyms>
Dopamine glucuronide

> <Source_Id>
HMDB10329

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dopamine glucuronide

> <Canonical_Smiles>
NCCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c(O)c1

> <MMDid>
16941

> <Molecular_Formula>
C14H19NO8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.111069

$$$$

  SciTegic01210910592D

 40 44  0  0  1  0            999 V2000
    5.7910    1.5790    0.0000 O   0  0
    5.5400    2.9850    0.0000 O   0  0
    4.1670    1.2880    0.0000 O   0  0
    3.1030    2.5500    0.0000 O   0  0
    3.6640    4.1020    0.0000 O   0  0
    4.7560    5.0230    0.0000 O   0  0
    6.1000    4.5370    0.0000 O   0  0
   10.6640    2.4500    0.0000 C   0  0  1  0  0  0
   10.3840    1.6740    0.0000 C   0  0
    9.5720    1.5290    0.0000 C   0  0
    9.0400    2.1600    0.0000 C   0  0
   11.4880    2.4230    0.0000 C   0  0
   10.1320    3.0810    0.0000 C   0  0
    8.2280    2.0140    0.0000 C   0  0  2  0  0  0
   11.0350    1.1680    0.0000 C   0  0
    9.3200    2.9360    0.0000 C   0  0
   11.7180    1.6310    0.0000 C   0  0
    9.2910    0.7530    0.0000 C   0  0
   11.9950    3.0750    0.0000 C   0  0  1  0  0  0
   11.0240    3.1920    0.0000 C   0  0
    7.9470    1.2380    0.0000 C   0  0
    7.6960    2.6450    0.0000 C   0  0
    8.4790    0.6080    0.0000 C   0  0
    8.5080    2.7900    0.0000 C   0  0
    7.1350    1.0930    0.0000 C   0  0
    6.8840    2.5000    0.0000 C   0  0
   12.8120    2.9620    0.0000 C   0  0
    6.6030    1.7240    0.0000 C   0  0
   11.6840    3.8390    0.0000 C   0  0
   13.3180    3.6130    0.0000 C   0  0
   14.1360    3.5000    0.0000 C   0  0
    5.2590    2.2100    0.0000 C   0  0  2  0  0  0
   14.6420    4.1520    0.0000 C   0  0
    4.4470    2.0640    0.0000 C   0  0  1  0  0  0
    3.9160    2.6950    0.0000 C   0  0  2  0  0  0
   14.3310    4.9160    0.0000 C   0  0
   15.4590    4.0390    0.0000 C   0  0
    5.0080    3.6160    0.0000 C   0  0  1  0  0  0
    4.1960    3.4710    0.0000 C   0  0  1  0  0  0
    5.2880    4.3920    0.0000 C   0  0
  1 28  1  0
 32  1  1  1
  2 32  1  0
  2 38  1  0
 34  3  1  6
 35  4  1  1
 39  5  1  6
  6 40  1  0
  7 40  2  0
  8  9  1  0
  8 12  1  0
  8 13  1  6
  8 20  1  1
  9 10  1  0
  9 15  1  0
 10 11  1  0
 10 18  1  0
 11 14  1  0
 11 16  1  0
 12 17  1  0
 12 19  1  0
 13 16  1  0
 14 21  1  0
 14 22  1  6
 14 24  1  1
 15 17  1  0
 18 23  1  0
 19 27  1  0
 19 29  1  6
 21 23  2  0
 21 25  1  0
 22 26  1  0
 25 28  1  0
 26 28  1  0
 27 30  1  0
 30 31  1  0
 31 33  1  0
 32 34  1  0
 33 36  1  0
 33 37  1  0
 34 35  1  0
 35 39  1  0
 38 39  1  0
 38 40  1  1
M  END
> <Synonyms>
Cholesterol glucuronide

> <Source_Id>
HMDB10330

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholesterol glucuronide

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
16942

> <Molecular_Formula>
C33H54O7

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.386955

$$$$

  SciTegic01210910592D

 29 29  0  0  1  0            999 V2000
    5.9020    3.3770    0.0000 O   0  0
    6.6160    2.1390    0.0000 O   0  0
    3.7580    2.1390    0.0000 O   0  0
    5.1880    1.3140    0.0000 O   0  0
    3.7580    3.7890    0.0000 O   0  0
    4.4730    5.0270    0.0000 O   0  0
    5.9020    5.0270    0.0000 O   0  0
    4.4730    2.5520    0.0000 C   0  0  2  0  0  0
    5.1880    2.1390    0.0000 C   0  0  2  0  0  0
    4.4730    3.3770    0.0000 C   0  0  1  0  0  0
    5.9020    2.5520    0.0000 C   0  0  1  0  0  0
    5.1880    3.7890    0.0000 C   0  0  1  0  0  0
   10.9030    2.1390    0.0000 C   0  0
   10.1890    2.5520    0.0000 C   0  0
   11.6180    2.5520    0.0000 C   0  0
    9.4740    2.1390    0.0000 C   0  0
   12.3320    2.1390    0.0000 C   0  0
    8.7600    2.5520    0.0000 C   0  0
   13.0470    2.5520    0.0000 C   0  0
    8.0450    2.1390    0.0000 C   0  0
    7.3310    2.5520    0.0000 C   0  0
   13.7610    2.1390    0.0000 C   0  0
   14.4760    2.5520    0.0000 C   0  0
   15.1900    2.1390    0.0000 C   0  0
    5.1880    4.6140    0.0000 C   0  0
   15.9040    2.5520    0.0000 C   0  0
   16.6190    2.1390    0.0000 C   0  0
   17.3340    2.5520    0.0000 C   0  0
   18.0480    2.1390    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
 11  2  1  1
  2 21  1  0
  8  3  1  1
  9  4  1  6
 10  5  1  6
  6 25  1  0
  7 25  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 12 25  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
Palmitoyl glucuronide (Palmitic acid)

> <Source_Id>
HMDB10331

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Palmitoyl glucuronide (Palmitic acid)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
16943

> <Molecular_Formula>
C22H42O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.293055

$$$$

  SciTegic01210910592D

 55 59  0  0  1  0            999 V2000
    5.7140   -5.9900    0.0000 O   0  0
    6.3710   -3.8950    0.0000 O   0  0
    4.4050   -3.9390    0.0000 O   0  0
    3.7260   -4.9900    0.0000 O   0  0
    7.0290   -5.4730    0.0000 O   0  0
    4.7000   -7.4020    0.0000 O   0  0
    5.3030   -2.7100    0.0000 O   0  0
    3.5650   -6.6570    0.0000 O   0  0
    2.4630   -0.1760    0.0000 O   0  0
    1.7340    1.1560    0.0000 O   0  0
    8.5710    2.9400    0.0000 O   0  0
    8.3550    4.2420    0.0000 O   0  0
    7.0600    0.2100    0.0000 N   0  0
    5.9880    1.4000    0.0000 N   0  0
    8.1310    1.4000    0.0000 N   0  0
    7.1440    3.6690    0.0000 N   0  0
    5.0430   -4.4830    0.0000 C   0  0  2  0  0  0
    5.8640   -4.5690    0.0000 C   0  0  2  0  0  0
    4.5580   -5.1500    0.0000 C   0  0  1  0  0  0
    4.8940   -5.9040    0.0000 C   0  0  1  0  0  0
    6.1990   -5.3230    0.0000 C   0  0  1  0  0  0
    6.6470   -1.0590    0.0000 C   0  0
    6.3920   -0.2750    0.0000 C   0  0
    5.5900   -0.0360    0.0000 C   0  0
    6.1480   -1.7200    0.0000 C   0  0
    5.4360    0.7870    0.0000 C   0  0
    7.4720   -1.0590    0.0000 C   0  0
    4.6820    1.1230    0.0000 C   0  0
    6.5080   -2.4710    0.0000 C   0  0
    7.7270   -0.2750    0.0000 C   0  0
    6.0230   -3.1430    0.0000 C   0  0
    4.7690    1.9430    0.0000 C   0  0
    4.4060   -6.6140    0.0000 C   0  0
    5.5760    2.1150    0.0000 C   0  0
    3.9460    0.7270    0.0000 C   0  0
    8.0390   -1.6880    0.0000 C   0  0
    8.5310   -0.0330    0.0000 C   0  0
    4.1940    2.5640    0.0000 C   0  0
    3.1620    1.0080    0.0000 C   0  0
    5.8950    2.8910    0.0000 C   0  0
    8.6830    0.7870    0.0000 C   0  0
    6.7320    2.9550    0.0000 C   0  0
    9.4370    1.1230    0.0000 C   0  0
    7.2840    2.3420    0.0000 C   0  0
    2.3990    0.6560    0.0000 C   0  0
    9.3510    1.9430    0.0000 C   0  0
    8.0380    2.6770    0.0000 C   0  0
    8.5020    2.0060    0.0000 C   0  0
   10.1310    0.6350    0.0000 C   0  0
    7.9510    3.4980    0.0000 C   0  0
    6.9960    1.5710    0.0000 C   0  0
    9.0040    2.6500    0.0000 C   0  0
   10.1450    2.2840    0.0000 C   0  0
    7.5210    0.9340    0.0000 C   0  0
   11.0150    2.3370    0.0000 C   0  0
  1 20  1  0
  1 21  1  0
 18  2  1  1
  2 31  1  0
 17  3  1  6
 19  4  1  1
 21  5  1  6
  6 33  1  0
  7 31  2  0
  8 33  2  0
  9 45  1  0
 10 45  2  0
 11 48  2  0
 12 50  2  0
 13 23  1  0
 13 30  1  0
 14 26  1  0
 14 34  1  0
 15 41  1  0
 15 48  1  0
 16 42  1  0
 16 50  1  0
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 20  1  0
 20 33  1  6
 22 23  2  0
 22 25  1  0
 22 27  1  0
 23 24  1  0
 24 26  1  0
 25 29  1  0
 26 28  2  0
 27 30  2  0
 27 36  1  0
 28 32  1  0
 28 35  1  0
 29 31  1  0
 30 37  1  0
 32 34  2  0
 32 38  1  0
 34 40  1  0
 35 39  1  0
 37 41  2  0
 39 45  1  0
 40 42  2  0
 41 43  1  0
 42 44  1  0
 43 46  2  0
 43 49  1  0
 44 47  2  0
 44 51  1  0
 46 48  1  0
 46 53  1  0
 47 50  1  0
 47 52  1  0
 51 54  2  0
 53 55  2  0
M  END
> <Synonyms>
Bilirubin glucuronide

> <Source_Id>
HMDB10332

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Bilirubin glucuronide

> <Canonical_Smiles>
CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@H]5[C@H](O)O[C@@H]([C@@H](O)[C@@H]5O)C(=O)O)c(CCC(=O)O)c2C)\NC1=O

> <MMDid>
16944

> <Molecular_Formula>
C39H44N4O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.295576

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   11.7740    4.3470    0.0000 O   0  0
   12.2730    2.6230    0.0000 O   0  0
   12.9020    3.4700    0.0000 O   0  0
   12.7870    5.6500    0.0000 O   0  0
   14.4210    5.4240    0.0000 O   0  0
    5.5700    2.8520    0.0000 O   0  0
   15.0430    3.8960    0.0000 O   0  0
   14.8480    2.4800    0.0000 O   0  0
   13.5240    1.9420    0.0000 O   0  0
   10.4430    3.7230    0.0000 C   0  0  1  0  0  0
   10.1630    2.9470    0.0000 C   0  0  1  0  0  0
    9.3510    2.8020    0.0000 C   0  0  2  0  0  0
   11.2680    3.6960    0.0000 C   0  0  2  0  0  0
    8.8190    3.4320    0.0000 C   0  0  1  0  0  0
   10.8140    2.4400    0.0000 C   0  0
    9.9110    4.3540    0.0000 C   0  0
   11.4970    2.9030    0.0000 C   0  0  1  0  0  0
    9.0990    4.2080    0.0000 C   0  0
    9.0700    2.0260    0.0000 C   0  0
   10.8030    4.4650    0.0000 C   0  0
    8.0070    3.2870    0.0000 C   0  0
    8.2580    1.8800    0.0000 C   0  0
    7.7260    2.5110    0.0000 C   0  0
   12.5910    4.2340    0.0000 C   0  0
    7.4750    3.9180    0.0000 C   0  0
    6.9140    2.3660    0.0000 C   0  0
   13.0980    4.8860    0.0000 C   0  0  1  0  0  0
    6.6630    3.7730    0.0000 C   0  0
   13.9150    4.7730    0.0000 C   0  0  2  0  0  0
    6.3830    2.9970    0.0000 C   0  0
   13.7200    3.3570    0.0000 C   0  0  1  0  0  0
   14.2260    4.0090    0.0000 C   0  0  1  0  0  0
   14.0300    2.5930    0.0000 C   0  0
 13  1  1  1
  1 24  1  0
 17  2  1  6
  3 24  1  0
  3 31  1  0
 27  4  1  6
 29  5  1  1
  6 30  1  0
 32  7  1  6
  8 33  1  0
  9 33  2  0
 10 11  1  0
 10 13  1  0
 10 16  1  6
 10 20  1  1
 11 12  1  0
 11 15  1  6
 12 14  1  0
 12 19  1  1
 13 17  1  0
 14 18  1  6
 14 21  1  0
 15 17  1  0
 16 18  1  0
 19 22  1  0
 21 23  2  0
 21 25  1  0
 22 23  1  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 26 30  2  0
 27 29  1  0
 28 30  1  0
 29 32  1  0
 31 32  1  0
 31 33  1  1
M  END
> <Synonyms>
Estriol-17-glucuroinide

> <Source_Id>
HMDB10333

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Estriol-17-glucuroinide

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)[C@@H]2OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
16945

> <Molecular_Formula>
C24H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.204635

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    4.6130    1.6050    0.0000 O   0  0
    5.3270    0.3670    0.0000 O   0  0
    2.4690    0.3670    0.0000 O   0  0
    3.8980   -0.4580    0.0000 O   0  0
    2.4690    2.0170    0.0000 O   0  0
    3.1840    3.2550    0.0000 O   0  0
    4.6130    3.2550    0.0000 O   0  0
    4.6130   -0.8700    0.0000 O   0  0
    8.1850    2.0170    0.0000 O   0  0
    3.1840    0.7800    0.0000 C   0  0  2  0  0  0
    3.8980    0.3670    0.0000 C   0  0  2  0  0  0
    3.1840    1.6050    0.0000 C   0  0  1  0  0  0
    4.6130    0.7800    0.0000 C   0  0  1  0  0  0
    3.8980    2.0170    0.0000 C   0  0  1  0  0  0
    3.8980    2.8420    0.0000 C   0  0
    6.0420   -0.8700    0.0000 C   0  0
    5.3270   -0.4580    0.0000 C   0  0
    6.7560   -0.4580    0.0000 C   0  0
    6.0420   -1.6950    0.0000 C   0  0
    6.7560    0.3670    0.0000 C   0  0
    7.4710   -0.8700    0.0000 C   0  0
    7.4710    0.7800    0.0000 C   0  0
    8.1850   -0.4580    0.0000 C   0  0
    8.1850    0.3670    0.0000 C   0  0
    7.4710    1.6050    0.0000 C   0  0
    6.7560    2.0170    0.0000 C   0  0
    6.0420    1.6050    0.0000 C   0  0
    6.7560    2.8420    0.0000 C   0  0
    5.3270    2.0170    0.0000 C   0  0
    6.0420    3.2550    0.0000 C   0  0
    5.3270    2.8420    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 13  2  1  1
  2 17  1  0
 10  3  1  1
 11  4  1  6
 12  5  1  6
  6 15  1  0
  7 15  2  0
  8 17  2  0
  9 25  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  1
 16 17  1  0
 16 18  1  0
 16 19  1  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  END
> <Synonyms>
Ketoprofen glucuronide

> <Source_Id>
HMDB10334

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ketoprofen glucuronide

> <Canonical_Smiles>
CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)c2cccc(c2)C(=O)c3ccccc3

> <MMDid>
16946

> <Molecular_Formula>
C22H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.126385

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   11.0320    2.0510    0.0000 O   0  0
   11.5310    0.3270    0.0000 O   0  0
    4.8280    0.5550    0.0000 O   0  0
    4.5770    1.9620    0.0000 O   0  0
    3.2040    0.2650    0.0000 O   0  0
    2.1400    1.5260    0.0000 O   0  0
    2.7010    3.0780    0.0000 O   0  0
    3.7930    3.9990    0.0000 O   0  0
    5.1370    3.5140    0.0000 O   0  0
    9.7010    1.4270    0.0000 C   0  0  1  0  0  0
    9.4200    0.6510    0.0000 C   0  0
    8.6080    0.5050    0.0000 C   0  0
    8.0770    1.1360    0.0000 C   0  0
   10.5250    1.4000    0.0000 C   0  0  2  0  0  0
    9.1690    2.0570    0.0000 C   0  0
   10.0720    0.1440    0.0000 C   0  0
   10.7550    0.6070    0.0000 C   0  0  1  0  0  0
    8.3570    1.9120    0.0000 C   0  0
    8.3280   -0.2700    0.0000 C   0  0
   10.0610    2.1690    0.0000 C   0  0
    7.2640    0.9910    0.0000 C   0  0
    7.5160   -0.4160    0.0000 C   0  0
    6.9840    0.2150    0.0000 C   0  0
    6.7330    1.6220    0.0000 C   0  0
    6.1720    0.0700    0.0000 C   0  0
    5.9200    1.4760    0.0000 C   0  0
    5.6400    0.7000    0.0000 C   0  0
    4.2960    1.1860    0.0000 C   0  0  2  0  0  0
    3.4840    1.0410    0.0000 C   0  0  1  0  0  0
    2.9520    1.6720    0.0000 C   0  0  2  0  0  0
    3.2330    2.4470    0.0000 C   0  0  1  0  0  0
    4.0450    2.5930    0.0000 C   0  0  1  0  0  0
    4.3250    3.3680    0.0000 C   0  0
 14  1  1  1
 17  2  1  6
  3 27  1  0
 28  3  1  1
  4 28  1  0
  4 32  1  0
 29  5  1  6
 30  6  1  1
 31  7  1  6
  8 33  1  0
  9 33  2  0
 10 11  1  0
 10 14  1  0
 10 15  1  6
 10 20  1  1
 11 12  1  0
 11 16  1  0
 12 13  1  0
 12 19  1  0
 13 18  1  0
 13 21  1  0
 14 17  1  0
 15 18  1  0
 16 17  1  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
M  END
> <Synonyms>
Estriol-3-glucuronide

> <Source_Id>
HMDB10335

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Estriol-3-glucuronide

> <Canonical_Smiles>
C[C@]12CCC3C(CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)ccc34)C1C[C@@H](O)[C@@H]2O

> <MMDid>
16947

> <Molecular_Formula>
C24H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.204635

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    5.3440    0.2620    0.0000 O   0  0
    5.1600   -1.6070    0.0000 O   0  0
    3.2010   -0.9750    0.0000 O   0  0
    3.1030    0.1190    0.0000 O   0  0
    3.6330    1.0380    0.0000 O   0  0
    3.2870   -1.4640    0.0000 O   0  0
    4.6300    1.5000    0.0000 O   0  0
    6.0590   -1.8000    0.0000 O   0  0
    6.7730   -0.5630    0.0000 O   0  0
    3.8520   -3.0140    0.0000 N   0  0
    4.6300   -0.9750    0.0000 C   0  0  1  0  0  0
    3.9150   -0.5630    0.0000 C   0  0  1  0  0  0
    5.3440   -0.5630    0.0000 C   0  0  1  0  0  0
    3.9150    0.2620    0.0000 C   0  0
    4.1000   -1.6070    0.0000 C   0  0  1  0  0  0
    4.6300    0.6750    0.0000 C   0  0  1  0  0  0
    4.3820   -2.3820    0.0000 C   0  0
    6.0590   -0.9750    0.0000 C   0  0
    3.9150    1.9120    0.0000 C   0  0
    4.1340   -3.7900    0.0000 C   0  0
    3.2010    1.5000    0.0000 C   0  0
    3.9150    2.7370    0.0000 C   0  0
    2.4860    1.9120    0.0000 C   0  0
    3.2010    3.1500    0.0000 C   0  0
    2.4860    2.7370    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
 11  2  1  1
 12  3  1  6
  4 14  1  0
  5 14  1  0
 15  6  1  1
 16  7  1  6
  7 19  1  0
  8 18  1  0
  9 18  2  0
 10 17  1  0
 10 20  1  0
 11 12  1  0
 11 13  1  0
 11 15  1  6
 12 14  1  0
 13 18  1  6
 14 16  1  0
 15 17  1  0
 19 21  2  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Synonyms>
Epinephrine glucuronide

> <Source_Id>
HMDB10336

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Epinephrine glucuronide

> <Canonical_Smiles>
CNC[C@@H](O)[C@]1(O)[C@H](O)C(O)(O)[C@H](Oc2ccccc2)O[C@@H]1C(=O)O

> <MMDid>
16948

> <Molecular_Formula>
C15H21NO9

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.121634

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   10.9610    4.2360    0.0000 O   0  0
   12.0890    3.3590    0.0000 O   0  0
    4.7580    2.7400    0.0000 O   0  0
   11.9740    5.5380    0.0000 O   0  0
   13.6080    5.3130    0.0000 O   0  0
   14.2300    3.7840    0.0000 O   0  0
   14.0350    2.3690    0.0000 O   0  0
   12.7110    1.8300    0.0000 O   0  0
    9.6300    3.6110    0.0000 C   0  0  1  0  0  0
    9.3500    2.8350    0.0000 C   0  0  2  0  0  0
    8.5380    2.6900    0.0000 C   0  0  1  0  0  0
    8.0060    3.3210    0.0000 C   0  0  2  0  0  0
   10.4550    3.5840    0.0000 C   0  0  2  0  0  0
    9.0990    4.2420    0.0000 C   0  0
   10.0010    2.3290    0.0000 C   0  0
    8.2860    4.0970    0.0000 C   0  0
    7.1940    3.1760    0.0000 C   0  0  2  0  0  0
   10.6840    2.7920    0.0000 C   0  0
    9.9900    4.3540    0.0000 C   0  0
    8.2580    1.9140    0.0000 C   0  0
    6.9140    2.4000    0.0000 C   0  0
    6.6620    3.8060    0.0000 C   0  0
    7.4740    3.9510    0.0000 C   0  0
    7.4460    1.7690    0.0000 C   0  0
    5.8500    3.6610    0.0000 C   0  0
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   11.7790    4.1230    0.0000 C   0  0  2  0  0  0
    5.5700    2.8850    0.0000 C   0  0
   12.2850    4.7740    0.0000 C   0  0  1  0  0  0
   13.1020    4.6610    0.0000 C   0  0  2  0  0  0
   12.9070    3.2460    0.0000 C   0  0  1  0  0  0
   13.4130    3.8970    0.0000 C   0  0  1  0  0  0
   13.2180    2.4820    0.0000 C   0  0
 13  1  1  1
 27  1  1  1
  2 27  1  0
  2 31  1  0
  3 28  2  0
 29  4  1  6
 30  5  1  1
 32  6  1  6
  7 33  1  0
  8 33  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  6
  9 19  1  1
 10 11  1  0
 10 15  1  1
 11 12  1  0
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 25 28  1  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 30 32  1  0
 31 32  1  0
 31 33  1  1
M  END
> <Synonyms>
6-dehydrotestosterone glucuronide

> <Source_Id>
HMDB10337

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-dehydrotestosterone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
16949

> <Molecular_Formula>
C25H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.22537

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
   15.4320    1.1320    0.0000 O   0  0
   12.4350   -0.8550    0.0000 O   0  0
    9.2290   -0.3630    0.0000 O   0  0
   15.6840   -0.2740    0.0000 O   0  0
   17.0570    1.4230    0.0000 O   0  0
   18.1200    0.1620    0.0000 O   0  0
   17.5600   -1.3900    0.0000 O   0  0
   16.4670   -2.3120    0.0000 O   0  0
   15.1230   -1.8260    0.0000 O   0  0
   12.9960    0.6970    0.0000 C   0  0
   11.6520    1.1820    0.0000 C   0  0
   12.1840    0.5520    0.0000 C   0  0
   10.8400    1.0370    0.0000 C   0  0
   13.2760    1.4730    0.0000 C   0  0
   10.5600    0.2610    0.0000 C   0  0
   11.9320    1.9580    0.0000 C   0  0
   12.7440    2.1030    0.0000 C   0  0
   13.5280    0.0660    0.0000 C   0  0
   11.0910   -0.3700    0.0000 C   0  0
   11.9040   -0.2240    0.0000 C   0  0
   14.0880    1.6180    0.0000 C   0  0
   10.1890    1.5430    0.0000 C   0  0
   12.7160   -0.0790    0.0000 C   0  0
   14.3400    0.2110    0.0000 C   0  0
   14.6200    0.9870    0.0000 C   0  0
    9.7350    0.2880    0.0000 C   0  0
    9.5060    1.0800    0.0000 C   0  0
   10.2000   -0.4810    0.0000 C   0  0
   15.9640    0.5020    0.0000 C   0  0
   16.7760    0.6470    0.0000 C   0  0
   17.3080    0.0160    0.0000 C   0  0
   16.2160   -0.9050    0.0000 C   0  0
   17.0280   -0.7600    0.0000 C   0  0
   15.9350   -1.6810    0.0000 C   0  0
  1 25  1  0
  1 29  1  0
  2 20  2  0
  3 26  2  0
  4 29  1  0
  4 32  1  0
  5 30  1  0
  6 31  1  0
  7 33  1  0
  8 34  1  0
  9 34  2  0
 10 12  1  0
 10 14  1  0
 10 18  1  0
 10 23  1  0
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 12 20  1  0
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 13 22  1  0
 14 17  1  0
 14 21  1  0
 15 19  1  0
 15 26  1  0
 15 28  1  0
 16 17  1  0
 18 24  1  0
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 21 25  1  0
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 24 25  1  0
 26 27  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 32 33  1  0
 32 34  1  0
M  END
> <Synonyms>
11-oxo-androsterone glucuronide

> <Source_Id>
HMDB10338

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11-oxo-androsterone glucuronide

> <Canonical_Smiles>
CC12CCC(CC1CCC3C4CCC(=O)C4(C)CC(=O)C23)OC5OC(C(O)C(O)C5O)C(=O)O

> <MMDid>
16950

> <Molecular_Formula>
C25H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.235935

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   10.9320    1.9340    0.0000 O   0  0
    4.7290    0.4380    0.0000 O   0  0
    4.4770    1.8440    0.0000 O   0  0
    3.1050    0.1470    0.0000 O   0  0
    2.0410    1.4090    0.0000 O   0  0
    2.6020    2.9600    0.0000 O   0  0
    3.6940    3.8820    0.0000 O   0  0
    5.0380    3.3960    0.0000 O   0  0
    7.9770    1.0190    0.0000 C   0  0  1  0  0  0
    8.5090    0.3880    0.0000 C   0  0  2  0  0  0
    7.1650    0.8730    0.0000 C   0  0  2  0  0  0
    9.3210    0.5330    0.0000 C   0  0  1  0  0  0
    9.6020    1.3090    0.0000 C   0  0  2  0  0  0
    6.8850    0.0970    0.0000 C   0  0  1  0  0  0
    8.2580    1.7940    0.0000 C   0  0
    9.0700    1.9400    0.0000 C   0  0
    8.2290   -0.3880    0.0000 C   0  0
    9.9730    0.0270    0.0000 C   0  0
    7.4170   -0.5330    0.0000 C   0  0
   10.4260    1.2820    0.0000 C   0  0  2  0  0  0
    6.6330    1.5040    0.0000 C   0  0
   10.6560    0.4900    0.0000 C   0  0
    6.0730   -0.0480    0.0000 C   0  0
    7.4460    1.6490    0.0000 C   0  0
    9.9620    2.0510    0.0000 C   0  0
    5.8210    1.3590    0.0000 C   0  0
    5.5410    0.5830    0.0000 C   0  0  1  0  0  0
    4.1970    1.0680    0.0000 C   0  0  1  0  0  0
    3.3850    0.9230    0.0000 C   0  0  1  0  0  0
    2.8530    1.5540    0.0000 C   0  0
    3.9460    2.4750    0.0000 C   0  0
    3.1330    2.3300    0.0000 C   0  0  1  0  0  0
    4.2260    3.2510    0.0000 C   0  0
 20  1  1  1
 27  2  1  6
 28  2  1  6
  3 28  1  0
  3 31  1  0
 29  4  1  6
  5 30  1  0
 32  6  1  6
  7 33  1  0
  8 33  2  0
  9 10  1  0
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  9 15  1  1
 10 12  1  0
 10 17  1  6
 11 14  1  0
 11 21  1  6
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 12 13  1  0
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 13 16  1  6
 13 20  1  0
 13 25  1  1
 14 19  1  1
 14 23  1  0
 15 16  1  0
 17 19  1  0
 18 22  1  0
 20 22  1  0
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 23 27  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 31 32  1  0
 31 33  1  0
M  END
> <Synonyms>
3-alpha-androstanediol glucuronide

> <Source_Id>
HMDB10339

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3-alpha-androstanediol glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@H]5OC([C@@H](O)C(O)[C@H]5O)C(=O)O)[C@@H]1CC[C@@H]2O

> <MMDid>
16951

> <Molecular_Formula>
C25H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.27232

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
    6.7130   -1.3720    0.0000 O   0  0
    5.9990   -0.1340    0.0000 O   0  0
    4.5700   -2.6090    0.0000 O   0  0
    5.9990   -3.4340    0.0000 O   0  0
    4.5700   -0.9590    0.0000 O   0  0
    7.4280   -3.4340    0.0000 O   0  0
    8.1420   -2.1960    0.0000 O   0  0
    7.4280    3.9910    0.0000 C   0  0
    7.4280    4.8160    0.0000 C   0  0
    8.1420    5.2280    0.0000 C   0  0
    8.1420    3.5780    0.0000 C   0  0
    8.8560    4.8160    0.0000 C   0  0
    8.8560    3.9910    0.0000 C   0  0
    6.6030    3.9620    0.0000 C   0  0
    6.9900    3.2910    0.0000 C   0  0
    5.2840   -2.1960    0.0000 C   0  0  1  0  0  0
    5.9990   -2.6090    0.0000 C   0  0  1  0  0  0
    5.2840   -1.3720    0.0000 C   0  0  2  0  0  0
    8.1420    2.7540    0.0000 C   0  0
    6.7130   -2.1960    0.0000 C   0  0  1  0  0  0
    9.5710    3.5780    0.0000 C   0  0
    5.9990   -0.9590    0.0000 C   0  0  1  0  0  0
    8.8560    2.3410    0.0000 C   0  0
    7.4280   -2.6090    0.0000 C   0  0
    8.8560    1.5160    0.0000 C   0  0
    5.2840    0.2780    0.0000 C   0  0
    5.2840    1.1040    0.0000 C   0  0
    9.5710    1.1040    0.0000 C   0  0
    8.1420    1.1040    0.0000 C   0  0
    5.9990    1.5160    0.0000 C   0  0
    7.4280    1.5160    0.0000 C   0  0
    6.7130    1.1040    0.0000 C   0  0
    5.9990    2.3410    0.0000 C   0  0
  1 20  1  0
  1 22  1  0
 22  2  1  6
  2 26  1  0
 16  3  1  6
 17  4  1  1
 18  5  1  1
  6 24  1  0
  7 24  2  0
  8  9  1  0
  8 11  1  0
  8 14  1  0
  8 15  1  0
  9 10  1  0
 10 12  1  0
 11 13  2  0
 11 19  1  0
 12 13  1  0
 13 21  1  0
 16 17  1  0
 16 18  1  0
 17 20  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  6
 23 25  1  0
 25 28  1  0
 25 29  2  0
 26 27  1  0
 27 30  2  0
 29 31  1  0
 30 32  1  0
 30 33  1  0
 31 32  2  0
M  END
> <Synonyms>
Retinyl beta-glucuronide

> <Source_Id>
HMDB10340

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Retinyl beta-glucuronide

> <Canonical_Smiles>
C\C(=C\CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)\C=C\C=C(\C)/C=C/C2=C(C)CCCC2(C)C

> <MMDid>
16952

> <Molecular_Formula>
C26H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.261755

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
    7.1310   -1.4820    0.0000 O   0  0
    6.0760   -2.4460    0.0000 O   0  0
    8.2440   -2.7000    0.0000 O   0  0
    7.7450   -4.2730    0.0000 O   0  0
    6.1330   -4.6280    0.0000 O   0  0
    4.7710   -4.1960    0.0000 O   0  0
    4.4640   -2.8000    0.0000 O   0  0
    4.8830    1.8770    0.0000 N   0  0
    6.2210    1.5100    0.0000 C   0  0  1  0  0  0
    6.3540    2.3240    0.0000 C   0  0  1  0  0  0
    5.8020    1.8770    0.0000 C   0  0  2  0  0  0
    5.2610    1.4990    0.0000 C   0  0
    6.8600    0.9880    0.0000 C   0  0
    7.1250    2.6160    0.0000 C   0  0
    6.2680    0.5230    0.0000 C   0  0
    5.8640    0.9240    0.0000 C   0  0
    4.7560    1.0750    0.0000 C   0  0
    7.6310    1.2800    0.0000 C   0  0
    7.7640    2.0940    0.0000 C   0  0
    5.4620    0.3460    0.0000 C   0  0
    6.8240   -0.0860    0.0000 C   0  0
    4.3470    2.5040    0.0000 C   0  0
    5.2130   -0.4410    0.0000 C   0  0
    6.5750   -0.8730    0.0000 C   0  0
    5.7690   -1.0500    0.0000 C   0  0
    6.8820   -2.2680    0.0000 C   0  0
    7.4380   -2.8780    0.0000 C   0  0  1  0  0  0
    7.1880   -3.6640    0.0000 C   0  0  2  0  0  0
    6.3830   -3.8410    0.0000 C   0  0  1  0  0  0
    5.8260   -3.2320    0.0000 C   0  0  1  0  0  0
    5.0210   -3.4090    0.0000 C   0  0
  1 24  1  0
  1 26  1  0
  2 26  1  0
  2 30  1  0
 27  3  1  6
 28  4  1  1
 29  5  1  6
  6 31  1  0
  7 31  2  0
  8 11  1  0
  8 17  1  0
  8 22  1  0
  9 10  1  0
  9 12  1  6
  9 13  1  0
  9 15  1  1
 10 11  1  0
 10 14  1  1
 11 16  1  6
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 20  1  0
 18 19  1  0
 20 23  1  0
 21 24  2  0
 23 25  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
M  END
> <Synonyms>
Dextrorphan O-glucuronide

> <Source_Id>
HMDB10341

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dextrorphan O-glucuronide

> <Canonical_Smiles>
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4ccc(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc34

> <MMDid>
16953

> <Molecular_Formula>
C23H31NO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.210054

$$$$

  SciTegic01210910592D

 42 45  0  0  1  0            999 V2000
    2.9770   -1.3140    0.0000 O   0  0
    2.5350   -2.6730    0.0000 O   0  0
    8.5110    0.4950    0.0000 O   0  0
    4.5460   -1.8240    0.0000 O   0  0
    4.8890   -3.4380    0.0000 O   0  0
    3.6630   -4.5420    0.0000 O   0  0
    2.2650   -4.8390    0.0000 O   0  0
    1.3090   -3.7770    0.0000 O   0  0
    5.6530    0.4950    0.0000 C   0  0  2  0  0  0
    4.8680    0.2400    0.0000 C   0  0  2  0  0  0
    5.6530    1.3200    0.0000 C   0  0
    4.3830    0.9080    0.0000 C   0  0
    4.8680    1.5750    0.0000 C   0  0
    6.3670    0.0830    0.0000 C   0  0
    4.6130   -0.5440    0.0000 C   0  0  2  0  0  0
    6.3670    1.7330    0.0000 C   0  0
    5.5660   -0.3250    0.0000 C   0  0
    7.0820    0.4950    0.0000 C   0  0
    7.0820    1.3200    0.0000 C   0  0
    5.1650   -1.1570    0.0000 C   0  0
    3.8060   -0.7160    0.0000 C   0  0
    6.3670    2.5580    0.0000 C   0  0
    3.2540   -0.1030    0.0000 C   0  0
    7.0820    2.9700    0.0000 C   0  0
    2.4470   -0.2740    0.0000 C   0  0  1  0  0  0
    2.1920   -1.0590    0.0000 C   0  0
    7.7960    2.5580    0.0000 C   0  0
    1.8950    0.3390    0.0000 C   0  0
    7.7960    1.7330    0.0000 C   0  0
    8.5110    2.9700    0.0000 C   0  0
    1.9370   -1.8430    0.0000 C   0  0
    1.4080   -0.8040    0.0000 C   0  0
    8.5110    1.3200    0.0000 C   0  0
    9.2250    2.5580    0.0000 C   0  0
    3.1480   -2.1210    0.0000 C   0  0  2  0  0  0
    9.2250    1.7330    0.0000 C   0  0
    3.9330   -2.3760    0.0000 C   0  0  1  0  0  0
    4.1040   -3.1830    0.0000 C   0  0  2  0  0  0
    3.4910   -3.7350    0.0000 C   0  0  1  0  0  0
    8.5110    3.7950    0.0000 C   0  0
    2.7070   -3.4800    0.0000 C   0  0  1  0  0  0
    2.0940   -4.0320    0.0000 C   0  0
  1 26  1  0
 35  1  1  1
  2 35  1  0
  2 41  1  0
  3 33  1  0
 37  4  1  6
 38  5  1  1
 39  6  1  6
  7 42  1  0
  8 42  2  0
  9 10  1  0
  9 11  1  0
  9 14  1  6
  9 17  1  1
 10 12  1  1
 10 15  1  0
 11 13  1  0
 11 16  1  0
 12 13  1  0
 14 18  1  0
 15 20  1  6
 15 21  1  0
 16 19  1  0
 16 22  2  0
 18 19  1  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 27  2  0
 25 26  1  0
 25 28  1  1
 26 31  1  0
 26 32  1  0
 27 29  1  0
 27 30  1  0
 29 33  1  0
 30 34  1  0
 30 40  2  0
 33 36  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 41  1  0
 41 42  1  1
M  END
> <Synonyms>
25-hydroxyvitamin D2-25-glucuronide

> <Source_Id>
HMDB10342

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25-hydroxyvitamin D2-25-glucuronide

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)[C@H]2CCC3\C(=C\C=C/4\C(CCC(C4)O)=C)\CCC[C@]23C

> <MMDid>
16954

> <Molecular_Formula>
C34H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.36622

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    1.7620   -1.2090    0.0000 O   0  0
    1.0480   -2.4470    0.0000 O   0  0
    3.9060   -2.4470    0.0000 O   0  0
    2.4770   -3.2720    0.0000 O   0  0
    3.9060   -0.7970    0.0000 O   0  0
    3.1910    0.4410    0.0000 O   0  0
    1.7620    0.4410    0.0000 O   0  0
    0.3340   -1.2090    0.0000 O   0  0
    3.1910   -2.0340    0.0000 C   0  0  2  0  0  0
    2.4770   -2.4470    0.0000 C   0  0  2  0  0  0
    3.1910   -1.2090    0.0000 C   0  0  1  0  0  0
    1.7620   -2.0340    0.0000 C   0  0  1  0  0  0
    2.4770   -0.7970    0.0000 C   0  0  1  0  0  0
    2.4770    0.0280    0.0000 C   0  0
   -0.3810   -2.4470    0.0000 C   0  0
    0.3340   -2.0340    0.0000 C   0  0
   -0.3810   -3.2720    0.0000 C   0  0
   -0.3810   -5.7470    0.0000 C   0  0
    0.3340   -6.1590    0.0000 C   0  0
   -0.3810   -4.9220    0.0000 C   0  0
   -1.0950   -2.0340    0.0000 C   0  0
    0.3340   -3.6840    0.0000 C   0  0
   -1.0950   -3.6840    0.0000 C   0  0
    0.3340   -4.5090    0.0000 C   0  0
   -1.0950   -4.5090    0.0000 C   0  0
    1.0480   -5.7470    0.0000 C   0  0
    0.3340   -6.9840    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 12  2  1  6
  2 16  1  0
  9  3  1  6
 10  4  1  1
 11  5  1  1
  6 14  1  0
  7 14  2  0
  8 16  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  6
 15 16  1  0
 15 17  1  0
 15 21  1  0
 17 22  2  0
 17 23  1  0
 18 19  1  0
 18 20  1  0
 19 26  1  0
 19 27  1  0
 20 24  2  0
 20 25  1  0
 22 24  1  0
 23 25  2  0
M  END
> <Synonyms>
Ibuprofen acyl glucuronide

> <Source_Id>
HMDB10343

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Ibuprofen acyl glucuronide

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
16955

> <Molecular_Formula>
C19H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.16277

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
    6.2170    3.4100    0.0000 O   0  0
    6.9320    4.6470    0.0000 O   0  0
    4.7880    4.2350    0.0000 O   0  0
    4.7880    5.8850    0.0000 O   0  0
    6.2170    6.7100    0.0000 O   0  0
    7.6460    6.7100    0.0000 O   0  0
    8.3610    5.4720    0.0000 O   0  0
    6.2170   -1.5400    0.0000 C   0  0  2  0  0  0
    5.4330   -1.7950    0.0000 C   0  0  2  0  0  0
    6.2170   -0.7150    0.0000 C   0  0
    4.9480   -1.1280    0.0000 C   0  0
    5.4330   -0.4600    0.0000 C   0  0
    6.9320   -1.9530    0.0000 C   0  0
    5.1780   -2.5800    0.0000 C   0  0  2  0  0  0
    6.9320   -0.3030    0.0000 C   0  0
    6.1310   -2.3610    0.0000 C   0  0
    7.6460   -1.5400    0.0000 C   0  0
    7.6460   -0.7150    0.0000 C   0  0
    4.3710   -2.7510    0.0000 C   0  0
    5.7300   -3.1930    0.0000 C   0  0
    6.9320    0.5220    0.0000 C   0  0
    6.5370   -3.0210    0.0000 C   0  0
    7.6460    0.9350    0.0000 C   0  0
    7.0890   -3.6340    0.0000 C   0  0  1  0  0  0
    7.6460    1.7600    0.0000 C   0  0
    7.8960   -3.4630    0.0000 C   0  0
    6.9320    2.1720    0.0000 C   0  0
    6.8340   -4.4190    0.0000 C   0  0
    8.3610    2.1720    0.0000 C   0  0
    6.9320    2.9970    0.0000 C   0  0
    8.3610    2.9970    0.0000 C   0  0
    7.6460    3.4100    0.0000 C   0  0
    8.1510   -2.6780    0.0000 C   0  0
    8.4480   -4.0760    0.0000 C   0  0
    6.2170    4.2350    0.0000 C   0  0  2  0  0  0
    9.0750    1.7600    0.0000 C   0  0
    5.5030    4.6470    0.0000 C   0  0  1  0  0  0
    5.5030    5.4720    0.0000 C   0  0  2  0  0  0
    6.2170    5.8850    0.0000 C   0  0  1  0  0  0
    6.9320    5.4720    0.0000 C   0  0  1  0  0  0
    7.6460    5.8850    0.0000 C   0  0
  1 30  1  0
 35  1  1  1
  2 35  1  0
  2 40  1  0
 37  3  1  6
 38  4  1  1
 39  5  1  6
  6 41  1  0
  7 41  2  0
  8  9  1  0
  8 10  1  0
  8 13  1  6
  8 16  1  1
  9 11  1  1
  9 14  1  0
 10 12  1  0
 10 15  1  0
 11 12  1  0
 13 17  1  0
 14 19  1  1
 14 20  1  0
 15 18  1  0
 15 21  2  0
 17 18  1  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 24 28  1  1
 25 27  1  0
 25 29  1  0
 26 33  1  0
 26 34  1  0
 27 30  1  0
 29 31  1  0
 29 36  2  0
 30 32  1  0
 31 32  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
M  END
> <Synonyms>
Vitamin D2 3-glucuronide

> <Source_Id>
HMDB10344

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Vitamin D2 3-glucuronide

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2\C(=C\C=C/3\C(CCC(C3)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)=C)\CCC[C@]12C

> <MMDid>
16956

> <Molecular_Formula>
C34H52O7

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.371305

$$$$

  SciTegic01210910592D

 38 43  0  0  1  0            999 V2000
    5.1510   -3.2790    0.0000 O   0  0
    3.6540   -3.5360    0.0000 O   0  0
    3.0790   -3.3850    0.0000 O   0  0
    3.1220   -4.8620    0.0000 O   0  0
    1.8010   -1.6150    0.0000 O   0  0
    9.1210   -1.1800    0.0000 O   0  0
    5.1860   -4.1500    0.0000 O   0  0
    5.4190   -5.7840    0.0000 O   0  0
    4.1220   -6.8030    0.0000 O   0  0
    2.7070   -7.0050    0.0000 O   0  0
    1.8240   -5.8810    0.0000 O   0  0
    4.2580   -2.1220    0.0000 C   0  0
    4.5360   -1.2880    0.0000 C   0  0
    5.3410   -1.1120    0.0000 C   0  0
    5.8700   -1.7450    0.0000 C   0  0
    5.6530   -2.5740    0.0000 C   0  0  1  0  0  0
    4.9740   -2.3360    0.0000 C   0  0
    3.4070   -1.9940    0.0000 C   0  0  2  0  0  0
    6.6820   -1.6040    0.0000 C   0  0  2  0  0  0
    4.3030   -3.0260    0.0000 C   0  0
    3.9320   -0.7320    0.0000 C   0  0
    3.2330   -1.1790    0.0000 C   0  0
    5.6250   -0.3370    0.0000 C   0  0
    6.9670   -0.8300    0.0000 C   0  0
    6.4380   -0.1960    0.0000 C   0  0
    7.2110   -2.2370    0.0000 C   0  0
    2.8420   -2.5950    0.0000 C   0  0
    6.3980   -2.3790    0.0000 C   0  0
    8.0240   -2.0960    0.0000 C   0  0
    7.7790   -0.6880    0.0000 C   0  0
    8.3080   -1.3220    0.0000 C   0  0
    3.7710   -4.3530    0.0000 C   0  0  2  0  0  0
    2.0390   -2.4050    0.0000 C   0  0
    4.5370   -4.6600    0.0000 C   0  0  1  0  0  0
    4.6540   -5.4760    0.0000 C   0  0  2  0  0  0
    3.2390   -5.6790    0.0000 C   0  0  1  0  0  0
    4.0050   -5.9860    0.0000 C   0  0  1  0  0  0
    2.5900   -6.1880    0.0000 C   0  0
 16  1  1  6
  1 20  1  0
  2 20  1  0
 32  2  1  1
  3 27  2  0
  4 32  1  0
  4 36  1  0
  5 33  1  0
  6 31  2  0
 34  7  1  6
 35  8  1  1
 37  9  1  6
 10 38  1  0
 11 38  2  0
 12 13  1  0
 12 17  1  0
 12 18  1  0
 12 20  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 18 22  1  0
 18 27  1  1
 19 24  1  0
 19 26  1  6
 19 28  1  1
 21 22  1  0
 23 25  1  0
 24 25  1  0
 24 30  2  0
 26 29  1  0
 27 33  1  0
 29 31  1  0
 30 31  1  0
 32 34  1  0
 34 35  1  0
 35 37  1  0
 36 37  1  0
 36 38  1  1
M  END
> <Synonyms>
Aldosterone 18-glucuronide

> <Source_Id>
HMDB10345

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Aldosterone 18-glucuronide

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@H](C(=O)CO)C45C[C@@H](OC5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C23

> <MMDid>
16957

> <Molecular_Formula>
C27H36O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.225765

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    2.6320    3.3160    0.0000 I   0  0
    2.6320    6.6160    0.0000 I   0  0
   -0.2260    6.6160    0.0000 I   0  0
    3.3460    2.9040    0.0000 O   0  0
    5.4900    1.6660    0.0000 O   0  0
    4.0610    4.1410    0.0000 O   0  0
    4.0610    0.8410    0.0000 O   0  0
    5.4900    3.3160    0.0000 O   0  0
    2.6320    0.8410    0.0000 O   0  0
    1.9180    2.0790    0.0000 O   0  0
    1.2030    5.7910    0.0000 O   0  0
   -0.2260    8.2660    0.0000 O   0  0
   -0.9400    9.5040    0.0000 O   0  0
    0.4880   10.3290    0.0000 N   0  0
    4.7750    2.0790    0.0000 C   0  0  1  0  0  0
    4.0610    1.6660    0.0000 C   0  0  1  0  0  0
    4.7750    2.9040    0.0000 C   0  0  2  0  0  0
    3.3460    2.0790    0.0000 C   0  0  1  0  0  0
    4.0610    3.3160    0.0000 C   0  0  1  0  0  0
    2.6320    1.6660    0.0000 C   0  0
    3.3460    4.5540    0.0000 C   0  0
    2.6320    4.1410    0.0000 C   0  0
    3.3460    5.3790    0.0000 C   0  0
    1.9180    4.5540    0.0000 C   0  0
    2.6320    5.7910    0.0000 C   0  0
    1.9180    5.3790    0.0000 C   0  0
    1.2030    9.0910    0.0000 C   0  0
    1.2030    8.2660    0.0000 C   0  0
    0.4880    9.5040    0.0000 C   0  0  1  0  0  0
    1.2030    6.6160    0.0000 C   0  0
    1.9180    7.8540    0.0000 C   0  0
    0.4880    7.8540    0.0000 C   0  0
    1.9180    7.0290    0.0000 C   0  0
    0.4880    7.0290    0.0000 C   0  0
   -0.2260    9.0910    0.0000 C   0  0
  1 22  1  0
  2 33  1  0
  3 34  1  0
  4 18  1  0
  4 19  1  0
 15  5  1  1
 19  6  1  1
  6 21  1  0
 16  7  1  6
 17  8  1  6
  9 20  1  0
 10 20  2  0
 11 26  1  0
 11 30  1  0
 12 35  1  0
 13 35  2  0
 29 14  1  1
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  1
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 28 31  2  0
 28 32  1  0
 29 35  1  0
 30 33  2  0
 30 34  1  0
 31 33  1  0
 32 34  2  0
M  END
> <Synonyms>
Triiodothyronine glucuronide

> <Source_Id>
HMDB10346

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Triiodothyronine glucuronide

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
16958

> <Molecular_Formula>
C21H20I3NO10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.822128

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
    3.0090    1.1830    0.0000 O   0  0
    3.7230   -0.0550    0.0000 O   0  0
    0.8650   -0.0550    0.0000 O   0  0
    2.2940   -0.8800    0.0000 O   0  0
    0.8650    1.5950    0.0000 O   0  0
    1.5800    2.8330    0.0000 O   0  0
    3.0090    2.8330    0.0000 O   0  0
    4.4380    1.1830    0.0000 O   0  0
    1.5800    0.3580    0.0000 C   0  0  2  0  0  0
    2.2940   -0.0550    0.0000 C   0  0  2  0  0  0
    1.5800    1.1830    0.0000 C   0  0  1  0  0  0
    3.0090    0.3580    0.0000 C   0  0  1  0  0  0
    2.2940    1.5950    0.0000 C   0  0  1  0  0  0
    2.2940    2.4200    0.0000 C   0  0
    5.8670    0.3580    0.0000 C   0  0
    6.5810   -0.0550    0.0000 C   0  0
    5.1520   -0.0550    0.0000 C   0  0
    7.2960    0.3580    0.0000 C   0  0
    4.4380    0.3580    0.0000 C   0  0
    8.0100   -0.0550    0.0000 C   0  0
    8.7250    0.3580    0.0000 C   0  0
    9.4390   -0.0550    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 12  2  1  1
  2 19  1  0
  9  3  1  1
 10  4  1  6
 11  5  1  6
  6 14  1  0
  7 14  2  0
  8 19  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  1
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
Octanoylglucuronide

> <Source_Id>
HMDB10347

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Octanoylglucuronide

> <Canonical_Smiles>
CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
16959

> <Molecular_Formula>
C14H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.14712

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   11.0320    1.8840    0.0000 O   0  0
    4.8290    0.3880    0.0000 O   0  0
    4.5770    1.7950    0.0000 O   0  0
    3.2040    0.0980    0.0000 O   0  0
    2.1410    1.3590    0.0000 O   0  0
    2.7010    2.9110    0.0000 O   0  0
    3.7940    3.8320    0.0000 O   0  0
    5.1380    3.3470    0.0000 O   0  0
    8.0770    0.9690    0.0000 C   0  0  1  0  0  0
    8.6090    0.3390    0.0000 C   0  0  2  0  0  0
    9.4210    0.4840    0.0000 C   0  0  1  0  0  0
    9.7010    1.2600    0.0000 C   0  0  2  0  0  0
    7.2650    0.8240    0.0000 C   0  0  2  0  0  0
    8.3570    1.7450    0.0000 C   0  0
    9.1700    1.8900    0.0000 C   0  0
   10.0720   -0.0230    0.0000 C   0  0
    8.3290   -0.4370    0.0000 C   0  0
    6.9850    0.0480    0.0000 C   0  0
    6.7330    1.4550    0.0000 C   0  0
   10.5260    1.2330    0.0000 C   0  0
   10.7550    0.4400    0.0000 C   0  0
    7.5160   -0.5830    0.0000 C   0  0
   10.0610    2.0020    0.0000 C   0  0
    7.5450    1.6000    0.0000 C   0  0
    6.1730   -0.0970    0.0000 C   0  0
    5.9210    1.3100    0.0000 C   0  0
    5.6410    0.5340    0.0000 C   0  0  2  0  0  0
    4.2970    1.0190    0.0000 C   0  0  2  0  0  0
    3.4850    0.8740    0.0000 C   0  0  1  0  0  0
    2.9530    1.5050    0.0000 C   0  0  2  0  0  0
    3.2330    2.2810    0.0000 C   0  0  1  0  0  0
    4.0450    2.4260    0.0000 C   0  0  1  0  0  0
    4.3260    3.2020    0.0000 C   0  0
  1 20  2  0
 27  2  1  1
 28  2  1  1
  3 28  1  0
  3 32  1  0
 29  4  1  6
 30  5  1  1
 31  6  1  6
  7 33  1  0
  8 33  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  1
 10 11  1  0
 10 17  1  6
 11 12  1  0
 11 16  1  1
 12 15  1  6
 12 20  1  0
 12 23  1  1
 13 18  1  0
 13 19  1  6
 13 24  1  1
 14 15  1  0
 16 21  1  0
 17 22  1  0
 18 22  2  0
 18 25  1  0
 19 26  1  0
 20 21  1  0
 25 27  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
M  END
> <Synonyms>
Dehydroepiandrosterone 3-glucuronide

> <Source_Id>
HMDB10348

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Dehydroepiandrosterone 3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]1CCC2=O

> <MMDid>
16960

> <Molecular_Formula>
C25H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.24102

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    5.1860   -0.8600    0.0000 O   0  0
    5.9010   -2.0970    0.0000 O   0  0
    3.0430   -2.0970    0.0000 O   0  0
    4.4720   -2.9220    0.0000 O   0  0
    3.0430   -0.4470    0.0000 O   0  0
    3.7580    0.7900    0.0000 O   0  0
    5.1860    0.7900    0.0000 O   0  0
    3.7580   -1.6850    0.0000 C   0  0
    4.4720   -2.0970    0.0000 C   0  0
    3.7580   -0.8600    0.0000 C   0  0
    5.1860   -1.6850    0.0000 C   0  0
    4.4720   -0.4470    0.0000 C   0  0
    4.4720    0.3780    0.0000 C   0  0
    5.9010   -2.9220    0.0000 C   0  0
    6.6150   -3.3350    0.0000 C   0  0
    6.6150   -4.1600    0.0000 C   0  0
    7.3300   -4.5720    0.0000 C   0  0
    5.9010   -4.5720    0.0000 C   0  0
    7.3300   -5.3970    0.0000 C   0  0
    5.9010   -5.3970    0.0000 C   0  0
    6.6150   -5.8100    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  2 11  1  0
  2 14  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Synonyms>
2-phenylethanol glucuronide

> <Source_Id>
HMDB10350

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-phenylethanol glucuronide

> <Canonical_Smiles>
OC1C(O)C(OCCc2ccccc2)OC(C1O)C(=O)O

> <MMDid>
16961

> <Molecular_Formula>
C14H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.105255

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
    8.1500   -4.6060    0.0000 O   0  0
   11.1460   -2.6190    0.0000 O   0  0
    4.9430   -4.1150    0.0000 O   0  0
   11.3980   -4.0260    0.0000 O   0  0
   12.7710   -2.3290    0.0000 O   0  0
   13.8340   -3.5900    0.0000 O   0  0
   13.2740   -5.1420    0.0000 O   0  0
   12.1810   -6.0630    0.0000 O   0  0
   10.8370   -5.5780    0.0000 O   0  0
    7.8980   -3.2000    0.0000 C   0  0
    8.7100   -3.0550    0.0000 C   0  0
    7.3660   -2.5690    0.0000 C   0  0
    6.5540   -2.7140    0.0000 C   0  0
    8.9900   -2.2790    0.0000 C   0  0
    6.2740   -3.4900    0.0000 C   0  0
    7.6180   -3.9760    0.0000 C   0  0
    7.6460   -1.7930    0.0000 C   0  0
    6.8060   -4.1210    0.0000 C   0  0
    8.4590   -1.6480    0.0000 C   0  0
    9.2420   -3.6850    0.0000 C   0  0
    5.9030   -2.2080    0.0000 C   0  0
    9.8020   -2.1340    0.0000 C   0  0
    8.4300   -3.8310    0.0000 C   0  0
    5.4490   -3.4640    0.0000 C   0  0
   10.0540   -3.5400    0.0000 C   0  0
   10.3340   -2.7640    0.0000 C   0  0
    5.2200   -2.6710    0.0000 C   0  0
    5.9140   -4.2330    0.0000 C   0  0
   11.6780   -3.2500    0.0000 C   0  0
   12.4900   -3.1040    0.0000 C   0  0
   13.0220   -3.7350    0.0000 C   0  0
   11.9300   -4.6560    0.0000 C   0  0
   12.7420   -4.5110    0.0000 C   0  0
   11.6500   -5.4320    0.0000 C   0  0
  1 16  1  0
  2 26  1  0
  2 29  1  0
  3 24  2  0
  4 29  1  0
  4 32  1  0
  5 30  1  0
  6 31  1  0
  7 33  1  0
  8 34  1  0
  9 34  2  0
 10 11  1  0
 10 12  1  0
 10 16  1  0
 11 14  1  0
 11 20  1  0
 11 23  1  0
 12 13  1  0
 12 17  1  0
 13 15  1  0
 13 21  1  0
 14 19  1  0
 14 22  1  0
 15 18  1  0
 15 24  1  0
 15 28  1  0
 16 18  1  0
 17 19  1  0
 20 25  1  0
 21 27  1  0
 22 26  1  0
 24 27  1  0
 25 26  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 32 33  1  0
 32 34  1  0
M  END
> <Synonyms>
11beta-hydroxyandrosterone-3glucuronide

> <Source_Id>
HMDB10351

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11beta-hydroxyandrosterone-3glucuronide

> <Canonical_Smiles>
CC12CCC(CC1CCC3C4CCC(=O)C4(C)CC(O)C23)OC5OC(C(O)C(O)C5O)C(=O)O

> <MMDid>
16962

> <Molecular_Formula>
C25H38O9

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.251585

$$$$

  SciTegic01210910592D

 35 39  0  0  1  0            999 V2000
    4.9810    0.6940    0.0000 O   0  0
   12.0010    2.0770    0.0000 O   0  0
    4.7290    2.1010    0.0000 O   0  0
    3.3560    0.4040    0.0000 O   0  0
    2.2930    1.6650    0.0000 O   0  0
    2.8530    3.2170    0.0000 O   0  0
    3.9460    4.1380    0.0000 O   0  0
    5.2900    3.6530    0.0000 O   0  0
    8.7610    0.6450    0.0000 C   0  0
    9.5730    0.7900    0.0000 C   0  0
    8.2290    1.2750    0.0000 C   0  0
    9.8530    1.5660    0.0000 C   0  0
    7.4170    1.1300    0.0000 C   0  0
    7.1370    0.3540    0.0000 C   0  0
   10.6780    1.5390    0.0000 C   0  0
    8.5090    2.0510    0.0000 C   0  0
    9.3220    2.1960    0.0000 C   0  0
    8.4810   -0.1310    0.0000 C   0  0
   10.2240    0.2830    0.0000 C   0  0
    7.6680   -0.2770    0.0000 C   0  0
   10.9070    0.7460    0.0000 C   0  0
    6.8850    1.7610    0.0000 C   0  0
    6.3240    0.2090    0.0000 C   0  0
   10.2130    2.3080    0.0000 C   0  0
    7.6970    1.9060    0.0000 C   0  0
    6.0730    1.6160    0.0000 C   0  0
   11.1840    2.1900    0.0000 C   0  0
    5.7930    0.8400    0.0000 C   0  0
   10.8730    2.9540    0.0000 C   0  0
    4.4490    1.3250    0.0000 C   0  0
    3.6370    1.1800    0.0000 C   0  0
    3.1050    1.8110    0.0000 C   0  0
    4.1970    2.7320    0.0000 C   0  0
    3.3850    2.5860    0.0000 C   0  0
    4.4780    3.5080    0.0000 C   0  0
  1 28  1  0
  1 30  1  0
  2 27  1  0
  3 30  1  0
  3 33  1  0
  4 31  1  0
  5 32  1  0
  6 34  1  0
  7 35  1  0
  8 35  2  0
  9 10  1  0
  9 11  1  0
  9 18  1  0
 10 12  1  0
 10 19  1  0
 11 13  1  0
 11 16  1  0
 12 15  1  0
 12 17  1  0
 12 24  1  0
 13 14  1  0
 13 22  1  0
 13 25  1  0
 14 20  1  0
 14 23  1  0
 15 21  1  0
 15 27  1  0
 16 17  1  0
 18 20  1  0
 19 21  1  0
 22 26  1  0
 23 28  1  0
 26 28  1  0
 27 29  1  0
 30 31  1  0
 31 32  1  0
 32 34  1  0
 33 34  1  0
 33 35  1  0
M  END
> <Synonyms>
3alpha,20alpha-dihydroxy-5beta-pregnane 3-glucuronide

> <Source_Id>
HMDB10352

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,20alpha-dihydroxy-5beta-pregnane 3-glucuronide

> <Canonical_Smiles>
CC(O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC5OC(C(O)C(O)C5O)C(=O)O

> <MMDid>
16963

> <Molecular_Formula>
C27H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.30362

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
    8.4460    2.6620    0.0000 O   0  0
    7.9660    4.7420    0.0000 O   0  0
    3.5610    3.3620    0.0000 O   0  0
    9.3940    4.7890    0.0000 O   0  0
    7.9120    6.3920    0.0000 O   0  0
    9.3140    7.2630    0.0000 O   0  0
   10.7690    6.4840    0.0000 O   0  0
   11.5230    5.2710    0.0000 O   0  0
   10.8490    4.0110    0.0000 O   0  0
    7.3420    3.4120    0.0000 C   0  0
    6.5300    3.5570    0.0000 C   0  0
    5.9980    2.9260    0.0000 C   0  0
    7.6220    2.6360    0.0000 C   0  0  2  0  0  0
    6.2780    2.1500    0.0000 C   0  0
    5.1860    3.0710    0.0000 C   0  0
    7.0900    2.0050    0.0000 C   0  0
    7.9930    3.9180    0.0000 C   0  0
    6.2490    4.3330    0.0000 C   0  0
    8.6760    3.4550    0.0000 C   0  0
    5.4370    4.4780    0.0000 C   0  0
    4.9050    3.8470    0.0000 C   0  0
    7.9820    1.8930    0.0000 C   0  0
    4.6540    2.4410    0.0000 C   0  0
    3.8420    2.5860    0.0000 C   0  0
    4.0930    3.9920    0.0000 C   0  0
    8.6670    5.1780    0.0000 C   0  0  2  0  0  0
    8.6400    6.0020    0.0000 C   0  0  1  0  0  0
    9.3410    6.4380    0.0000 C   0  0  2  0  0  0
   10.0680    6.0490    0.0000 C   0  0  1  0  0  0
   10.0950    5.2240    0.0000 C   0  0  1  0  0  0
   10.8220    4.8350    0.0000 C   0  0
 13  1  1  1
  1 19  1  0
  2 17  1  0
 26  2  1  1
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 30  1  0
 27  5  1  6
 28  6  1  1
 29  7  1  6
  8 31  1  0
  9 31  2  0
 10 11  1  0
 10 13  1  0
 10 17  1  0
 11 12  1  0
 11 18  1  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 13 22  1  6
 14 16  1  0
 15 21  1  0
 15 23  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 25  2  0
 23 24  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
M  END
> <Synonyms>
15-hydroxynorandrostene-3,17-dione glucuronide

> <Source_Id>
HMDB10353

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
15-hydroxynorandrostene-3,17-dione glucuronide

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4=COCCC34)C1C(CO2)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
16964

> <Molecular_Formula>
C22H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.204635

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   10.1810    3.4730    0.0000 O   0  0
    9.5920   -0.2620    0.0000 O   0  0
    5.5600    1.1950    0.0000 O   0  0
    5.3080    2.6020    0.0000 O   0  0
    3.9360    0.9040    0.0000 O   0  0
   11.5030    6.0280    0.0000 O   0  0
    2.8720    2.1660    0.0000 O   0  0
    3.4320    3.7180    0.0000 O   0  0
    4.5250    4.6390    0.0000 O   0  0
    5.8690    4.1530    0.0000 O   0  0
   10.4320    2.0660    0.0000 C   0  0  1  0  0  0
   10.1520    1.2900    0.0000 C   0  0
    9.3400    1.1450    0.0000 C   0  0
    8.8080    1.7760    0.0000 C   0  0
    7.9960    1.6310    0.0000 C   0  0  2  0  0  0
   11.2570    2.0390    0.0000 C   0  0  2  0  0  0
    9.9010    2.6970    0.0000 C   0  0  1  0  0  0
    7.7160    0.8550    0.0000 C   0  0
    9.0880    2.5520    0.0000 C   0  0
   10.8040    0.7840    0.0000 C   0  0
    9.0600    0.3690    0.0000 C   0  0
   11.4860    1.2470    0.0000 C   0  0
    8.2480    0.2240    0.0000 C   0  0
    7.4640    2.2610    0.0000 C   0  0
   10.7920    2.8090    0.0000 C   0  0
   11.7630    2.6910    0.0000 C   0  0  1  0  0  0
    6.9040    0.7100    0.0000 C   0  0
    8.2760    2.4060    0.0000 C   0  0
    6.6520    2.1160    0.0000 C   0  0
    6.3720    1.3400    0.0000 C   0  0
   11.4520    3.4550    0.0000 C   0  0
   12.5810    2.5780    0.0000 C   0  0
   11.9590    4.1060    0.0000 C   0  0
    5.0280    1.8260    0.0000 C   0  0  2  0  0  0
   11.6480    4.8700    0.0000 C   0  0
    4.2160    1.6800    0.0000 C   0  0  1  0  0  0
   12.1540    5.5220    0.0000 C   0  0
    3.6840    2.3110    0.0000 C   0  0  1  0  0  0
    4.7760    3.2320    0.0000 C   0  0  1  0  0  0
    3.9640    3.0870    0.0000 C   0  0  1  0  0  0
   12.8060    5.0150    0.0000 C   0  0
   12.6610    6.1730    0.0000 C   0  0
    5.0570    4.0080    0.0000 C   0  0
 17  1  1  1
  2 21  1  0
  3 30  1  0
 34  3  1  1
  4 34  1  0
  4 39  1  0
 36  5  1  6
  6 37  1  0
 38  7  1  6
 40  8  1  6
  9 43  1  0
 10 43  2  0
 11 12  1  0
 11 16  1  0
 11 17  1  6
 11 25  1  1
 12 13  1  0
 12 20  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 19  1  0
 15 18  1  0
 15 24  1  6
 15 28  1  1
 16 22  1  1
 16 26  1  0
 17 19  1  0
 18 23  1  0
 18 27  1  0
 20 22  1  0
 21 23  1  0
 24 29  1  0
 26 31  1  0
 26 32  1  1
 27 30  1  0
 29 30  1  0
 31 33  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 41  1  0
 37 42  1  0
 38 40  1  0
 39 40  1  0
 39 43  1  1
M  END
> <Synonyms>
Cholestane-3,7,12,25-tetrol-3-glucuronide

> <Source_Id>
HMDB10355

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cholestane-3,7,12,25-tetrol-3-glucuronide

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@@H](O)[C@H]5O)C(=O)O

> <MMDid>
16965

> <Molecular_Formula>
C33H56O10

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.38735

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
    7.3170    1.6010    0.0000 S   0  0
   14.3000    2.1490    0.0000 O   0  0
   13.8010    3.8730    0.0000 O   0  0
   13.8150    0.8050    0.0000 O   0  0
   15.8520    1.5880    0.0000 O   0  0
    7.5980    2.3770    0.0000 O   0  0
   16.1420   -0.0360    0.0000 O   0  0
   14.8810   -1.1000    0.0000 O   0  0
   13.4740   -1.3510    0.0000 O   0  0
   12.5530   -0.2590    0.0000 O   0  0
    6.5410    1.8820    0.0000 O   0  0
    7.0370    0.8250    0.0000 O   0  0
    8.0930    1.3210    0.0000 O   0  0
   12.4700    3.2480    0.0000 C   0  0  1  0  0  0
   12.1900    2.4730    0.0000 C   0  0  2  0  0  0
   11.3780    2.3270    0.0000 C   0  0  1  0  0  0
   13.2950    3.2220    0.0000 C   0  0  2  0  0  0
   10.8460    2.9580    0.0000 C   0  0  2  0  0  0
   12.8410    1.9660    0.0000 C   0  0
   11.9380    3.8790    0.0000 C   0  0
   13.5240    2.4290    0.0000 C   0  0  1  0  0  0
   11.1260    3.7340    0.0000 C   0  0
   11.0980    1.5510    0.0000 C   0  0
   12.8300    3.9910    0.0000 C   0  0
   10.0340    2.8130    0.0000 C   0  0
   10.2860    1.4060    0.0000 C   0  0
    9.7540    2.0370    0.0000 C   0  0
    9.5020    3.4440    0.0000 C   0  0
   14.4450    1.3370    0.0000 C   0  0
    8.9420    1.8920    0.0000 C   0  0
   15.2210    1.0560    0.0000 C   0  0  1  0  0  0
    8.6900    3.2980    0.0000 C   0  0
    8.4100    2.5220    0.0000 C   0  0
   15.3660    0.2440    0.0000 C   0  0  2  0  0  0
   13.9600   -0.0070    0.0000 C   0  0  1  0  0  0
   14.7360   -0.2880    0.0000 C   0  0  1  0  0  0
   13.3290   -0.5390    0.0000 C   0  0
  1  6  1  0
  1 11  1  0
  1 12  2  0
  1 13  2  0
 21  2  1  6
  2 29  1  0
 17  3  1  1
  4 29  1  0
  4 35  1  0
 31  5  1  6
  6 33  1  0
 34  7  1  1
 36  8  1  6
  9 37  1  0
 10 37  2  0
 14 15  1  0
 14 17  1  0
 14 20  1  6
 14 24  1  1
 15 16  1  0
 15 19  1  1
 16 18  1  0
 16 23  1  6
 17 21  1  0
 18 22  1  1
 18 25  1  0
 19 21  1  0
 20 22  1  0
 23 26  1  0
 25 27  2  0
 25 28  1  0
 26 27  1  0
 27 30  1  0
 28 32  2  0
 29 31  1  0
 30 33  2  0
 31 34  1  0
 32 33  1  0
 34 36  1  0
 35 36  1  0
 35 37  1  1
M  END
> <Synonyms>
Estriol 3-sulfate 16-glucuronide

> <Source_Id>
HMDB10356

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Estriol 3-sulfate 16-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1C[C@@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]2O

> <MMDid>
16966

> <Molecular_Formula>
C24H32O12S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.161451

$$$$

  SciTegic01210910592D

 38 43  0  0  1  0            999 V2000
    7.4200   -4.6320    0.0000 O   0  0
    5.9230   -4.8900    0.0000 O   0  0
   11.3900   -2.5340    0.0000 O   0  0
    5.3480   -4.7380    0.0000 O   0  0
    4.0700   -2.9690    0.0000 O   0  0
   11.6350   -3.9420    0.0000 O   0  0
   13.0160   -2.2520    0.0000 O   0  0
   14.0730   -3.5180    0.0000 O   0  0
   13.5050   -5.0670    0.0000 O   0  0
   12.4080   -5.9830    0.0000 O   0  0
   11.0660   -5.4910    0.0000 O   0  0
    6.5270   -3.4760    0.0000 C   0  0
    8.1390   -3.0990    0.0000 C   0  0
    6.8050   -2.6410    0.0000 C   0  0
    7.6100   -2.4660    0.0000 C   0  0
    8.9520   -2.9580    0.0000 C   0  0  2  0  0  0
    7.9220   -3.9280    0.0000 C   0  0  2  0  0  0
    7.2430   -3.6900    0.0000 C   0  0
    5.6760   -3.3470    0.0000 C   0  0  2  0  0  0
    9.2360   -2.1830    0.0000 C   0  0
    6.2010   -2.0860    0.0000 C   0  0
    6.5720   -4.3800    0.0000 C   0  0
    7.8940   -1.6910    0.0000 C   0  0
    5.5020   -2.5320    0.0000 C   0  0
    8.7070   -1.5500    0.0000 C   0  0
    9.4800   -3.5910    0.0000 C   0  0
   10.0480   -2.0420    0.0000 C   0  0
    8.6670   -3.7320    0.0000 C   0  0
   10.2930   -3.4500    0.0000 C   0  0
   10.5770   -2.6750    0.0000 C   0  0
    5.1110   -3.9480    0.0000 C   0  0
    4.3080   -3.7590    0.0000 C   0  0
   11.9190   -3.1670    0.0000 C   0  0  2  0  0  0
   12.7320   -3.0260    0.0000 C   0  0  1  0  0  0
   13.2600   -3.6600    0.0000 C   0  0  1  0  0  0
   12.1630   -4.5750    0.0000 C   0  0  1  0  0  0
   12.9760   -4.4340    0.0000 C   0  0  1  0  0  0
   11.8790   -5.3500    0.0000 C   0  0
 17  1  1  1
  1 22  1  0
  2 22  1  0
  3 30  1  0
 33  3  1  1
  4 31  2  0
  5 32  1  0
  6 33  1  0
  6 36  1  0
 34  7  1  6
 35  8  1  6
 37  9  1  6
 10 38  1  0
 11 38  2  0
 12 14  1  0
 12 18  1  0
 12 19  1  0
 12 22  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  0
 14 15  1  0
 14 21  1  0
 15 23  1  0
 16 20  1  0
 16 26  1  6
 16 28  1  1
 17 18  1  0
 19 24  1  0
 19 31  1  1
 20 25  1  0
 20 27  1  0
 21 24  1  0
 23 25  1  0
 26 29  1  0
 27 30  1  0
 29 30  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 36 37  1  0
 36 38  1  1
M  END
> <Synonyms>
Tetrahydroaldosterone-3-glucuronide

> <Source_Id>
HMDB10357

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydroaldosterone-3-glucuronide

> <Canonical_Smiles>
C[C@]12CCC(CC1CCC3C4CC[C@H](C(=O)CO)C45C[C@H](OC5O)C23)O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)C(=O)O

> <MMDid>
16967

> <Molecular_Formula>
C27H40O11

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.257065

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   11.2310    1.9450    0.0000 O   0  0
    5.0270    0.4490    0.0000 O   0  0
    4.7760    1.8560    0.0000 O   0  0
    3.4030    0.1590    0.0000 O   0  0
    2.3390    1.4200    0.0000 O   0  0
    2.9000    2.9720    0.0000 O   0  0
    3.9920    3.8930    0.0000 O   0  0
    5.3360    3.4080    0.0000 O   0  0
    8.2760    1.0300    0.0000 C   0  0
    8.8080    0.3990    0.0000 C   0  0
    7.4640    0.8850    0.0000 C   0  0  2  0  0  0
    9.6200    0.5440    0.0000 C   0  0
    9.9000    1.3200    0.0000 C   0  0  2  0  0  0
    7.1830    0.1090    0.0000 C   0  0
    8.5560    1.8060    0.0000 C   0  0
    9.3680    1.9510    0.0000 C   0  0
    8.5270   -0.3770    0.0000 C   0  0
   10.2710    0.0380    0.0000 C   0  0
    7.7150   -0.5220    0.0000 C   0  0
   10.7240    1.2940    0.0000 C   0  0  1  0  0  0
    6.9320    1.5150    0.0000 C   0  0
   10.9540    0.5010    0.0000 C   0  0
    6.3710   -0.0360    0.0000 C   0  0
    7.7440    1.6610    0.0000 C   0  0
   10.2600    2.0630    0.0000 C   0  0
    6.1200    1.3700    0.0000 C   0  0
    5.8390    0.5940    0.0000 C   0  0
    4.4950    1.0800    0.0000 C   0  0  2  0  0  0
    3.6830    0.9340    0.0000 C   0  0  1  0  0  0
    3.1520    1.5650    0.0000 C   0  0  1  0  0  0
    4.2440    2.4860    0.0000 C   0  0  2  0  0  0
    3.4320    2.3410    0.0000 C   0  0  1  0  0  0
    4.5240    3.2620    0.0000 C   0  0
 20  1  1  6
  2 27  1  0
 28  2  1  1
  3 28  1  0
  3 31  1  0
 29  4  1  6
 30  5  1  6
 32  6  1  6
  7 33  1  0
  8 33  2  0
  9 10  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 10 17  1  0
 11 14  1  0
 11 21  1  6
 11 24  1  1
 12 13  1  0
 12 18  1  0
 13 16  1  6
 13 20  1  0
 13 25  1  1
 14 19  1  0
 14 23  1  0
 15 16  1  0
 17 19  1  0
 18 22  1  0
 20 22  1  0
 21 26  1  0
 23 27  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 31 32  1  0
 31 33  1  6
M  END
> <Synonyms>
17-hydroxyandrostane-3-glucuronide

> <Source_Id>
HMDB10359

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
17-hydroxyandrostane-3-glucuronide

> <Canonical_Smiles>
C[C@]12CCC3C(CCC4CC(CC[C@]34C)O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@H]5O)C(=O)O)C1CC[C@H]2O

> <MMDid>
16968

> <Molecular_Formula>
C25H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.27232

$$$$

  SciTegic01210910592D

 42 45  0  0  1  0            999 V2000
    2.9770   -1.3120    0.0000 O   0  0
    2.5350   -2.6710    0.0000 O   0  0
    8.5110    0.4970    0.0000 O   0  0
    4.5460   -1.8220    0.0000 O   0  0
    4.8890   -3.4360    0.0000 O   0  0
    3.6630   -4.5400    0.0000 O   0  0
    2.2650   -4.8370    0.0000 O   0  0
    1.3090   -3.7750    0.0000 O   0  0
    5.6530    0.4970    0.0000 C   0  0  2  0  0  0
    4.8680    0.2420    0.0000 C   0  0  2  0  0  0
    5.6530    1.3220    0.0000 C   0  0  1  0  0  0
    4.3830    0.9100    0.0000 C   0  0
    4.8680    1.5770    0.0000 C   0  0
    6.3670    0.0850    0.0000 C   0  0
    4.6130   -0.5420    0.0000 C   0  0  2  0  0  0
    6.3670    1.7350    0.0000 C   0  0
    5.5660   -0.3230    0.0000 C   0  0
    7.0820    0.4970    0.0000 C   0  0
    7.0820    1.3220    0.0000 C   0  0
    5.1650   -1.1550    0.0000 C   0  0
    3.8060   -0.7140    0.0000 C   0  0
    6.3670    2.5600    0.0000 C   0  0
    3.2540   -0.1010    0.0000 C   0  0
    7.0820    2.9720    0.0000 C   0  0
    2.4470   -0.2720    0.0000 C   0  0  1  0  0  0
    2.1920   -1.0570    0.0000 C   0  0
    7.7960    2.5600    0.0000 C   0  0
    1.8950    0.3410    0.0000 C   0  0
    7.7960    1.7350    0.0000 C   0  0
    8.5110    2.9720    0.0000 C   0  0
    1.9370   -1.8410    0.0000 C   0  0
    1.4080   -0.8020    0.0000 C   0  0
    8.5110    1.3220    0.0000 C   0  0  2  0  0  0
    9.2250    2.5600    0.0000 C   0  0
    3.1480   -2.1190    0.0000 C   0  0
    9.2250    1.7350    0.0000 C   0  0
    3.9330   -2.3740    0.0000 C   0  0  1  0  0  0
    4.1040   -3.1810    0.0000 C   0  0  2  0  0  0
    3.4910   -3.7330    0.0000 C   0  0  1  0  0  0
    8.5110    3.7970    0.0000 C   0  0
    2.7070   -3.4780    0.0000 C   0  0  1  0  0  0
    2.0940   -4.0300    0.0000 C   0  0
  1 26  1  0
  1 35  1  0
  2 35  1  0
  2 41  1  0
 33  3  1  6
 37  4  1  6
 38  5  1  1
 39  6  1  6
  7 42  1  0
  8 42  2  0
  9 10  1  0
  9 11  1  0
  9 14  1  6
  9 17  1  1
 10 12  1  1
 10 15  1  0
 11 13  1  1
 11 16  1  0
 12 13  1  0
 14 18  1  0
 15 20  1  6
 15 21  1  0
 16 19  1  0
 16 22  2  0
 18 19  1  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 27  2  0
 25 26  1  0
 25 28  1  1
 26 31  1  0
 26 32  1  0
 27 29  1  0
 27 30  1  0
 29 33  1  0
 30 34  1  0
 30 40  2  0
 33 36  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 41  1  0
 41 42  1  1
M  END
> <Synonyms>
25-hydroxyvitamine D2 25-(beta-glucuronide)

> <Source_Id>
HMDB10360

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
25-hydroxyvitamine D2 25-(beta-glucuronide)

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C(CC[C@@H](C4)O)=C)\CCC[C@]23C

> <MMDid>
16969

> <Molecular_Formula>
C34H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.36622

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
    6.0290   -1.3860    0.0000 O   0  0
    6.7440    0.6770    0.0000 O   0  0
    7.4580   -1.3860    0.0000 O   0  0
    7.8710    0.1540    0.0000 O   0  0
    6.0290   -3.0360    0.0000 O   0  0
    7.4580   -3.8610    0.0000 O   0  0
    4.3940    3.4680    0.0000 O   0  0
    8.8870   -3.0360    0.0000 O   0  0
    9.6020   -1.7980    0.0000 O   0  0
    8.8870   -0.5610    0.0000 O   0  0
    3.8000    0.6720    0.0000 C   0  0  2  0  0  0
    3.8860   -0.1480    0.0000 C   0  0  2  0  0  0
    2.9930    0.8440    0.0000 C   0  0  1  0  0  0
    3.1320   -0.4840    0.0000 C   0  0
    2.5800    0.1290    0.0000 C   0  0
    4.3520    1.2850    0.0000 C   0  0
    4.6000   -0.5610    0.0000 C   0  0  1  0  0  0
    2.7380    1.6280    0.0000 C   0  0
    4.5840    0.4170    0.0000 C   0  0
    4.0970    2.0700    0.0000 C   0  0
    3.2900    2.2410    0.0000 C   0  0
    5.3150   -0.1480    0.0000 C   0  0
    4.6000   -1.3860    0.0000 C   0  0
    1.9310    1.8000    0.0000 C   0  0
    6.0290   -0.5610    0.0000 C   0  0  1  0  0  0
    1.6760    2.5840    0.0000 C   0  0
    6.7440   -0.1480    0.0000 C   0  0
    7.4580   -0.5610    0.0000 C   0  0
    6.7440   -1.7980    0.0000 C   0  0
    2.2280    3.1980    0.0000 C   0  0
    6.7440   -2.6230    0.0000 C   0  0  1  0  0  0
    3.0350    3.0260    0.0000 C   0  0
    1.9730    3.9820    0.0000 C   0  0
    7.0460   -1.2750    0.0000 C   0  0
    8.1730   -0.9730    0.0000 C   0  0
    7.4580   -3.0360    0.0000 C   0  0  2  0  0  0
    3.5870    3.6390    0.0000 C   0  0  2  0  0  0
    8.1730   -2.6230    0.0000 C   0  0  1  0  0  0
    8.1730   -1.7980    0.0000 C   0  0  1  0  0  0
    2.5250    4.5950    0.0000 C   0  0
    3.3320    4.4240    0.0000 C   0  0
    1.1660    4.1540    0.0000 C   0  0
    8.8870   -1.3860    0.0000 C   0  0
  1 25  1  0
  1 29  1  0
  2 27  2  0
  3 29  1  0
  3 39  1  0
  4 28  1  0
 31  5  1  1
 36  6  1  6
 37  7  1  6
 38  8  1  1
  9 43  1  0
 10 43  2  0
 11 12  1  0
 11 13  1  0
 11 16  1  6
 11 19  1  1
 12 14  1  1
 12 17  1  0
 13 15  1  1
 13 18  1  0
 14 15  1  0
 16 20  1  0
 17 22  1  0
 17 23  1  1
 18 21  1  0
 18 24  2  0
 20 21  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  1
 26 30  2  0
 27 28  1  0
 28 34  1  0
 28 35  1  0
 29 31  1  0
 30 32  1  0
 30 33  1  0
 31 36  1  0
 32 37  1  0
 33 40  1  0
 33 42  2  0
 36 38  1  0
 37 41  1  0
 38 39  1  0
 39 43  1  6
 40 41  1  0
M  END
> <Synonyms>
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)

> <Source_Id>
HMDB10361

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)

> <Canonical_Smiles>
C[C@H](C[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C(=O)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C(CC[C@@H](C4)O)=C)\CCC[C@]23C

> <MMDid>
16970

> <Molecular_Formula>
C33H50O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.3404

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    6.0480    2.7460    0.0000 O   0  0
    5.3330    1.5080    0.0000 O   0  0
    8.1910    1.5080    0.0000 O   0  0
    6.7620    0.6830    0.0000 O   0  0
    8.1910    3.1580    0.0000 O   0  0
    7.4770    4.3960    0.0000 O   0  0
    6.0480    4.3960    0.0000 O   0  0
    5.3330    3.1580    0.0000 O   0  0
    2.4050    1.6660    0.0000 N   0  0
    7.4770    1.9210    0.0000 C   0  0  2  0  0  0
    6.7620    1.5080    0.0000 C   0  0  2  0  0  0
    7.4770    2.7460    0.0000 C   0  0  1  0  0  0
    6.0480    1.9210    0.0000 C   0  0  1  0  0  0
    6.7620    3.1580    0.0000 C   0  0  1  0  0  0
    6.7620    3.9830    0.0000 C   0  0
    4.6190    1.9210    0.0000 C   0  0
    3.9040    1.5080    0.0000 C   0  0
    4.6190    2.7460    0.0000 C   0  0
    3.1900    1.9210    0.0000 C   0  0
    3.1900    2.7460    0.0000 C   0  0
    3.9040    3.1580    0.0000 C   0  0
    2.4050    3.0010    0.0000 C   0  0
    1.9200    2.3330    0.0000 C   0  0
    5.3330    3.9830    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 13  2  1  6
  2 16  1  0
 10  3  1  6
 11  4  1  1
 12  5  1  1
  6 15  1  0
  7 15  2  0
  8 18  1  0
  8 24  1  0
  9 19  1  0
  9 23  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  6
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 21  2  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
M  END
> <Synonyms>
6-hydroxy-5-methoxyindole glucuronide

> <Source_Id>
HMDB10362

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
6-hydroxy-5-methoxyindole glucuronide

> <Canonical_Smiles>
COc1cc2cc[nH]c2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O

> <MMDid>
16971

> <Molecular_Formula>
C15H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.095419

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    6.8200    2.8850    0.0000 O   0  0
    6.1060    1.6470    0.0000 O   0  0
    8.9640    1.6470    0.0000 O   0  0
    7.5350    0.8220    0.0000 O   0  0
    8.9640    3.2970    0.0000 O   0  0
    8.2500    4.5350    0.0000 O   0  0
    6.8200    4.5350    0.0000 O   0  0
    6.1060    3.2970    0.0000 O   0  0
    3.1780    3.1400    0.0000 N   0  0
    8.2500    2.0600    0.0000 C   0  0  2  0  0  0
    7.5350    1.6470    0.0000 C   0  0  2  0  0  0
    8.2500    2.8850    0.0000 C   0  0  1  0  0  0
    6.8200    2.0600    0.0000 C   0  0  1  0  0  0
    7.5350    3.2970    0.0000 C   0  0  1  0  0  0
    7.5350    4.1220    0.0000 C   0  0
    5.3920    2.0600    0.0000 C   0  0
    4.6770    1.6470    0.0000 C   0  0
    5.3920    2.8850    0.0000 C   0  0
    3.9630    2.0600    0.0000 C   0  0
    3.9630    2.8850    0.0000 C   0  0
    4.6770    3.2970    0.0000 C   0  0
    3.1780    1.8050    0.0000 C   0  0
    2.6930    2.4720    0.0000 C   0  0
    6.1060    4.1220    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 13  2  1  6
  2 16  1  0
 10  3  1  6
 11  4  1  1
 12  5  1  1
  6 15  1  0
  7 15  2  0
  8 18  1  0
  8 24  1  0
  9 20  1  0
  9 23  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  6
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 21  2  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
M  END
> <Synonyms>
5-hydroxy-6-methoxyindole glucuronide

> <Source_Id>
HMDB10363

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-hydroxy-6-methoxyindole glucuronide

> <Canonical_Smiles>
COc1cc2[nH]ccc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O

> <MMDid>
16972

> <Molecular_Formula>
C15H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.095419

$$$$

  SciTegic01210910592D

 36 40  0  0  1  0            999 V2000
    5.3430    3.6160    0.0000 O   0  0
    9.3670    3.0120    0.0000 O   0  0
    6.4350    4.5370    0.0000 O   0  0
    2.3460    1.6290    0.0000 O   0  0
    4.2790    4.8780    0.0000 O   0  0
    4.8400    6.4290    0.0000 O   0  0
    6.4640    6.7200    0.0000 O   0  0
    7.8080    6.2340    0.0000 O   0  0
    8.0600    4.8280    0.0000 O   0  0
    7.2190    2.5000    0.0000 C   0  0  2  0  0  0
    6.9380    1.7240    0.0000 C   0  0
    6.1260    1.5790    0.0000 C   0  0
    5.5940    2.2100    0.0000 C   0  0
    6.6870    3.1310    0.0000 C   0  0
    5.8750    2.9850    0.0000 C   0  0
    4.7820    2.0640    0.0000 C   0  0  2  0  0  0
    8.0430    2.4730    0.0000 C   0  0  2  0  0  0
    7.5900    1.2180    0.0000 C   0  0
    5.8460    0.8030    0.0000 C   0  0
    8.2730    1.6810    0.0000 C   0  0
    4.5020    1.2880    0.0000 C   0  0
    7.5790    3.2420    0.0000 C   0  0
    5.0340    0.6580    0.0000 C   0  0
    4.2510    2.6950    0.0000 C   0  0
    5.0630    2.8400    0.0000 C   0  0
    8.5500    3.1240    0.0000 C   0  0
    3.4380    2.5500    0.0000 C   0  0
    3.6900    1.1430    0.0000 C   0  0
    5.6230    4.3920    0.0000 C   0  0  2  0  0  0
    3.1580    1.7740    0.0000 C   0  0
    8.2390    3.8890    0.0000 C   0  0
    5.0920    5.0230    0.0000 C   0  0  1  0  0  0
    5.3720    5.7990    0.0000 C   0  0  2  0  0  0
    6.7160    5.3130    0.0000 C   0  0  1  0  0  0
    6.1840    5.9440    0.0000 C   0  0  1  0  0  0
    7.5280    5.4580    0.0000 C   0  0
  1 15  1  0
 29  1  1  1
  2 26  2  0
  3 29  1  0
  3 34  1  0
  4 30  2  0
 32  5  1  6
 33  6  1  1
 35  7  1  6
  8 36  1  0
  9 36  2  0
 10 11  1  0
 10 14  1  6
 10 17  1  0
 10 22  1  1
 11 12  1  0
 11 18  1  0
 12 13  1  0
 12 19  1  0
 13 15  1  0
 13 16  1  0
 14 15  1  0
 16 21  1  0
 16 24  1  6
 16 25  1  1
 17 20  1  0
 17 26  1  1
 18 20  1  0
 19 23  1  0
 21 23  1  0
 21 28  2  0
 24 27  1  0
 26 31  1  0
 27 30  1  0
 28 30  1  0
 29 32  1  0
 32 33  1  0
 33 35  1  0
 34 35  1  0
 34 36  1  1
M  END
> <Synonyms>
11-hydroxyprogesterone 11-glucuronide

> <Source_Id>
HMDB10364

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11-hydroxyprogesterone 11-glucuronide

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(C[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
16973

> <Molecular_Formula>
C27H38O9

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.251585

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
   10.8740   -2.6820    0.0000 O   0  0
    4.6710   -4.1770    0.0000 O   0  0
   11.1260   -4.0880    0.0000 O   0  0
   12.4980   -2.3910    0.0000 O   0  0
   13.5620   -3.6530    0.0000 O   0  0
   13.0020   -5.2040    0.0000 O   0  0
   11.9090   -6.1260    0.0000 O   0  0
   10.5650   -5.6400    0.0000 O   0  0
    7.6260   -3.2620    0.0000 C   0  0  2  0  0  0
    8.4380   -3.1170    0.0000 C   0  0  2  0  0  0
    7.0940   -2.6320    0.0000 C   0  0  2  0  0  0
    6.2820   -2.7770    0.0000 C   0  0  1  0  0  0
    8.7180   -2.3410    0.0000 C   0  0  1  0  0  0
    6.0020   -3.5530    0.0000 C   0  0  2  0  0  0
    7.3450   -4.0380    0.0000 C   0  0
    7.3740   -1.8560    0.0000 C   0  0
    8.1860   -1.7110    0.0000 C   0  0
    6.5330   -4.1840    0.0000 C   0  0
    8.9700   -3.7480    0.0000 C   0  0
    5.6300   -2.2710    0.0000 C   0  0
    9.5300   -2.1960    0.0000 C   0  0
    8.1580   -3.8930    0.0000 C   0  0
    5.1770   -3.5260    0.0000 C   0  0
    9.7820   -3.6030    0.0000 C   0  0
   10.0620   -2.8270    0.0000 C   0  0  1  0  0  0
    4.9480   -2.7340    0.0000 C   0  0
    5.6420   -4.2950    0.0000 C   0  0
   11.4060   -3.3120    0.0000 C   0  0  1  0  0  0
   12.2180   -3.1670    0.0000 C   0  0  1  0  0  0
   12.7500   -3.7980    0.0000 C   0  0
   11.6580   -4.7190    0.0000 C   0  0
   12.4700   -4.5740    0.0000 C   0  0  1  0  0  0
   11.3770   -5.4950    0.0000 C   0  0
 25  1  1  6
 28  1  1  6
  2 23  2  0
  3 28  1  0
  3 31  1  0
 29  4  1  6
  5 30  1  0
 32  6  1  6
  7 33  1  0
  8 33  2  0
  9 10  1  0
  9 11  1  0
  9 15  1  1
 10 13  1  0
 10 19  1  6
 10 22  1  1
 11 12  1  0
 11 16  1  6
 12 14  1  0
 12 20  1  1
 13 17  1  1
 13 21  1  0
 14 18  1  6
 14 23  1  0
 14 27  1  1
 15 18  1  0
 16 17  1  0
 19 24  1  0
 20 26  1  0
 21 25  1  0
 23 26  1  0
 24 25  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 31 32  1  0
 31 33  1  0
M  END
> <Synonyms>
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide

> <Source_Id>
HMDB10365

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[C@H]5OC([C@@H](O)C(O)[C@H]5O)C(=O)O

> <MMDid>
16974

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210910592D

 53 56  0  0  1  0            999 V2000
   10.1420    0.4940    0.0000 O   0  0
    9.4280    1.7320    0.0000 O   0  0
    7.2840    0.4940    0.0000 O   0  0
   13.0000    2.1440    0.0000 O   0  0
   12.2860    0.9070    0.0000 O   0  0
   15.1430    0.9070    0.0000 O   0  0
    7.2840    2.1440    0.0000 O   0  0
    6.5700    1.7320    0.0000 O   0  0
   10.1420    2.1440    0.0000 O   0  0
   11.5710    2.9690    0.0000 O   0  0
   13.0000    0.4940    0.0000 O   0  0
    5.8550   -0.3310    0.0000 O   0  0
   15.8580    2.1440    0.0000 O   0  0
    7.9990    3.3820    0.0000 O   0  0
    4.4260    0.4940    0.0000 O   0  0
    4.4260    2.1440    0.0000 O   0  0
   12.2860   -0.7430    0.0000 O   0  0
   13.7140   -0.7430    0.0000 O   0  0
   10.8560   -0.7430    0.0000 O   0  0
   10.1420   -0.3310    0.0000 O   0  0
    5.1410    3.3820    0.0000 O   0  0
    6.5700    3.3820    0.0000 O   0  0
   13.0000    2.9690    0.0000 O   0  0
    8.7130   -0.3310    0.0000 N   0  0
   14.4290    2.9690    0.0000 N   0  0
    7.9990    0.9070    0.0000 C   0  0
    8.7130    0.4940    0.0000 C   0  0  2  0  0  0
    9.4280    0.9070    0.0000 C   0  0  2  0  0  0
    7.9990    1.7320    0.0000 C   0  0  1  0  0  0
   10.8560    0.9070    0.0000 C   0  0  1  0  0  0
    8.7130    2.1440    0.0000 C   0  0  1  0  0  0
   10.8560    1.7320    0.0000 C   0  0  1  0  0  0
   11.5710    2.1440    0.0000 C   0  0  2  0  0  0
   13.7140    1.7320    0.0000 C   0  0
   12.2860    1.7320    0.0000 C   0  0  2  0  0  0
   11.5710    0.4940    0.0000 C   0  0  1  0  0  0
   14.4290    2.1440    0.0000 C   0  0  2  0  0  0
   13.7140    0.9070    0.0000 C   0  0  1  0  0  0
    6.5700    0.9070    0.0000 C   0  0  2  0  0  0
   14.4290    0.4940    0.0000 C   0  0  1  0  0  0
    5.8550    0.4940    0.0000 C   0  0  1  0  0  0
   15.1430    1.7320    0.0000 C   0  0  1  0  0  0
    8.7130    2.9690    0.0000 C   0  0
    5.1410    0.9070    0.0000 C   0  0  2  0  0  0
    5.1410    1.7320    0.0000 C   0  0  1  0  0  0
    5.8550    2.1440    0.0000 C   0  0  1  0  0  0
   11.5710   -0.3310    0.0000 C   0  0
   14.4290   -0.3310    0.0000 C   0  0
    9.4280   -0.7430    0.0000 C   0  0
    5.8550    2.9690    0.0000 C   0  0
   13.7140    3.3820    0.0000 C   0  0
    9.4280   -1.5680    0.0000 C   0  0
   13.7140    4.2070    0.0000 C   0  0
 28  1  1  1
 30  1  1  1
  2 28  1  0
  2 31  1  0
  3 26  1  0
 39  3  1  1
  4 34  1  0
 35  4  1  6
  5 35  1  0
  5 36  1  0
  6 40  1  0
  6 42  1  0
 29  7  1  6
  8 39  1  0
  8 46  1  0
 32  9  1  6
 33 10  1  1
 38 11  1  1
 41 12  1  6
 42 13  1  6
 14 43  1  0
 44 15  1  1
 45 16  1  6
 17 47  1  0
 18 48  1  0
 19 47  2  0
 20 49  2  0
 21 50  1  0
 22 50  2  0
 23 51  2  0
 27 24  1  6
 24 49  1  0
 37 25  1  1
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 29 31  1  0
 30 32  1  0
 30 36  1  0
 31 43  1  1
 32 33  1  0
 33 35  1  0
 34 37  1  0
 34 38  1  0
 36 47  1  6
 37 42  1  0
 38 40  1  0
 39 41  1  0
 40 48  1  6
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 50  1  1
 49 52  1  0
 51 53  1  0
M  END
> <Synonyms>
Hyaluronan

> <Source_Id>
HMDB10366

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hyaluronan

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)C1O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)C(=O)O

> <MMDid>
16975

> <Molecular_Formula>
C28H44N2O23

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.233493

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
   12.8760   -5.8470    0.0000 O   0  0
    8.5890   -8.3220    0.0000 C   0  0  1  0  0  0
    8.5890   -7.4970    0.0000 C   0  0
    9.3040   -7.0850    0.0000 C   0  0
   10.0180   -7.4970    0.0000 C   0  0
    7.8050   -8.5770    0.0000 C   0  0
    9.3040   -8.7350    0.0000 C   0  0
   10.7330   -7.0850    0.0000 C   0  0  2  0  0  0
    7.8050   -7.2420    0.0000 C   0  0
   10.0180   -8.3220    0.0000 C   0  0
    7.3200   -7.9100    0.0000 C   0  0
    9.3040   -6.2600    0.0000 C   0  0
    7.5500   -9.3620    0.0000 C   0  0  1  0  0  0
    8.5030   -9.1430    0.0000 C   0  0
   10.7330   -6.2600    0.0000 C   0  0
   11.4470   -7.4970    0.0000 C   0  0
   10.0180   -5.8470    0.0000 C   0  0
   10.7330   -7.9100    0.0000 C   0  0
   11.4470   -5.8470    0.0000 C   0  0
   12.1620   -7.0850    0.0000 C   0  0
    6.7430   -9.5330    0.0000 C   0  0
   12.1620   -6.2600    0.0000 C   0  0  2  0  0  0
    8.1020   -9.9750    0.0000 C   0  0
    6.4880  -10.3180    0.0000 C   0  0
    5.6810  -10.4900    0.0000 C   0  0
    5.4260  -11.2740    0.0000 C   0  0
    5.9780  -11.8870    0.0000 C   0  0
    4.6190  -11.4460    0.0000 C   0  0
   18.5920   -3.3720    0.0000 C   0  0
   19.3060   -3.7850    0.0000 C   0  0
   19.3060   -4.6100    0.0000 C   0  0
   20.0210   -5.0220    0.0000 C   0  0
   20.0210   -5.8470    0.0000 C   0  0
   19.3060   -6.2600    0.0000 C   0  0
   18.5920   -5.8470    0.0000 C   0  0
   17.8780   -6.2600    0.0000 C   0  0
   17.1630   -5.8470    0.0000 C   0  0
   16.4490   -6.2600    0.0000 C   0  0
   15.7340   -5.8470    0.0000 C   0  0
   15.0200   -6.2600    0.0000 C   0  0
   14.3050   -5.8470    0.0000 C   0  0
   13.5910   -6.2600    0.0000 C   0  0
   13.5910   -7.0850    0.0000 O   0  0
 22  1  1  1
  1 42  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
CE(14:1(9Z))

> <Source_Id>
HMDB10367

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16976

> <Molecular_Formula>
C41H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.53758

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
   14.3980   -6.0340    0.0000 O   0  0
   15.1120   -4.7970    0.0000 O   0  0
   10.1110   -3.5590    0.0000 C   0  0  1  0  0  0
   10.8250   -3.1470    0.0000 C   0  0
   11.5400   -3.5590    0.0000 C   0  0
   11.5400   -4.3840    0.0000 C   0  0
    9.4980   -3.0070    0.0000 C   0  0
   10.1110   -4.3840    0.0000 C   0  0
   12.2540   -4.7970    0.0000 C   0  0  2  0  0  0
   10.6540   -2.3400    0.0000 C   0  0
   10.8250   -4.7970    0.0000 C   0  0
    9.8330   -2.2530    0.0000 C   0  0
   12.2540   -3.1470    0.0000 C   0  0
    8.6910   -3.1790    0.0000 C   0  0  1  0  0  0
    9.3570   -3.8950    0.0000 C   0  0
   12.9690   -4.3840    0.0000 C   0  0
   12.2540   -5.6220    0.0000 C   0  0
   12.9690   -3.5590    0.0000 C   0  0
   11.5400   -5.2090    0.0000 C   0  0
   13.6830   -4.7970    0.0000 C   0  0
   12.9690   -6.0340    0.0000 C   0  0
    8.1390   -2.5660    0.0000 C   0  0
   13.6830   -5.6220    0.0000 C   0  0  2  0  0  0
    8.4360   -3.9630    0.0000 C   0  0
    7.3320   -2.7370    0.0000 C   0  0
    6.7800   -2.1240    0.0000 C   0  0
    5.9730   -2.2960    0.0000 C   0  0
   15.1120   -5.6220    0.0000 C   0  0
   15.8270   -6.0340    0.0000 C   0  0
    5.7180   -3.0800    0.0000 C   0  0
    5.4210   -1.6820    0.0000 C   0  0
   16.5410   -5.6220    0.0000 C   0  0
   17.2560   -6.0340    0.0000 C   0  0
   17.9700   -5.6220    0.0000 C   0  0
   18.6840   -6.0340    0.0000 C   0  0
   19.3990   -5.6220    0.0000 C   0  0
   20.1130   -6.0340    0.0000 C   0  0
   20.8280   -5.6220    0.0000 C   0  0
   21.5420   -6.0340    0.0000 C   0  0
   22.2570   -5.6220    0.0000 C   0  0
   22.9710   -6.0340    0.0000 C   0  0
   23.6860   -5.6220    0.0000 C   0  0
   24.4000   -6.0340    0.0000 C   0  0
   25.1150   -5.6220    0.0000 C   0  0
   25.8290   -6.0340    0.0000 C   0  0
   26.5440   -5.6220    0.0000 C   0  0
   27.2580   -6.0340    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5 13  1  0
  6  9  1  0
  6 11  1  0
  7 12  1  0
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
CE(18:0)

> <Source_Id>
HMDB10368

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16977

> <Molecular_Formula>
C45H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.61583

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
   16.3630   -6.0290    0.0000 O   0  0
   12.0760   -3.5540    0.0000 C   0  0  1  0  0  0
   12.7900   -3.1410    0.0000 C   0  0
   13.5050   -3.5540    0.0000 C   0  0
   13.5050   -4.3790    0.0000 C   0  0
   11.4630   -3.0020    0.0000 C   0  0
   12.0760   -4.3790    0.0000 C   0  0
   14.2190   -4.7910    0.0000 C   0  0  2  0  0  0
   12.6190   -2.3340    0.0000 C   0  0
   12.7900   -4.7910    0.0000 C   0  0
   11.7980   -2.2480    0.0000 C   0  0
   14.2190   -3.1410    0.0000 C   0  0
   10.6560   -3.1730    0.0000 C   0  0  1  0  0  0
   11.3220   -3.8890    0.0000 C   0  0
   14.9340   -4.3790    0.0000 C   0  0
   14.2190   -5.6160    0.0000 C   0  0
   14.9340   -3.5540    0.0000 C   0  0
   13.5050   -5.2040    0.0000 C   0  0
   15.6480   -4.7910    0.0000 C   0  0
   14.9340   -6.0290    0.0000 C   0  0
   10.1040   -2.5600    0.0000 C   0  0
   15.6480   -5.6160    0.0000 C   0  0  2  0  0  0
   10.4010   -3.9580    0.0000 C   0  0
    9.2970   -2.7320    0.0000 C   0  0
    8.7450   -2.1180    0.0000 C   0  0
    7.9380   -2.2900    0.0000 C   0  0
    7.6830   -3.0750    0.0000 C   0  0
    7.3860   -1.6770    0.0000 C   0  0
   18.5060   -4.7910    0.0000 C   0  0
   19.2210   -4.3790    0.0000 C   0  0
   19.2210   -3.5540    0.0000 C   0  0
   19.9350   -3.1410    0.0000 C   0  0
   19.9350   -2.3160    0.0000 C   0  0
   20.6500   -1.9040    0.0000 C   0  0
   21.3640   -2.3160    0.0000 C   0  0
   21.3640   -3.1410    0.0000 C   0  0
   22.0780   -3.5540    0.0000 C   0  0
   22.0780   -4.3790    0.0000 C   0  0
   21.3640   -4.7910    0.0000 C   0  0
   21.3640   -5.6160    0.0000 C   0  0
   20.6500   -6.0290    0.0000 C   0  0
   19.9350   -5.6160    0.0000 C   0  0
   19.2210   -6.0290    0.0000 C   0  0
   18.5060   -5.6160    0.0000 C   0  0
   17.7920   -6.0290    0.0000 C   0  0
   17.0770   -5.6160    0.0000 C   0  0
   17.0770   -4.7910    0.0000 O   0  0
 22  1  1  1
  1 46  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
CE(18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10369

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16978

> <Molecular_Formula>
C45H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.56888

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
   15.8300   -7.0290    0.0000 O   0  0
   11.5430   -9.5040    0.0000 C   0  0  1  0  0  0
   11.5430   -8.6790    0.0000 C   0  0
   12.2570   -8.2660    0.0000 C   0  0
   12.9720   -8.6790    0.0000 C   0  0
   10.7580   -9.7590    0.0000 C   0  0
   12.2570   -9.9160    0.0000 C   0  0
   13.6860   -8.2660    0.0000 C   0  0  2  0  0  0
   10.7580   -8.4240    0.0000 C   0  0
   12.9720   -9.5040    0.0000 C   0  0
   10.2730   -9.0910    0.0000 C   0  0
   12.2570   -7.4410    0.0000 C   0  0
   10.5030  -10.5430    0.0000 C   0  0  1  0  0  0
   11.4570  -10.3240    0.0000 C   0  0
   13.6860   -7.4410    0.0000 C   0  0
   14.4010   -8.6790    0.0000 C   0  0
   12.9720   -7.0290    0.0000 C   0  0
   13.6860   -9.0910    0.0000 C   0  0
   14.4010   -7.0290    0.0000 C   0  0
   15.1150   -8.2660    0.0000 C   0  0
    9.6960  -10.7150    0.0000 C   0  0
   15.1150   -7.4410    0.0000 C   0  0  2  0  0  0
   11.0550  -11.1560    0.0000 C   0  0
    9.4420  -11.5000    0.0000 C   0  0
    8.6340  -11.6710    0.0000 C   0  0
    8.3800  -12.4560    0.0000 C   0  0
    8.9320  -13.0690    0.0000 C   0  0
    7.5730  -12.6270    0.0000 C   0  0
   20.8310   -3.3160    0.0000 C   0  0
   21.5460   -3.7290    0.0000 C   0  0
   22.2600   -3.3160    0.0000 C   0  0
   22.9740   -3.7290    0.0000 C   0  0
   22.9740   -4.5540    0.0000 C   0  0
   23.6890   -4.9660    0.0000 C   0  0
   23.6890   -5.7910    0.0000 C   0  0
   22.9740   -6.2040    0.0000 C   0  0
   22.9740   -7.0290    0.0000 C   0  0
   22.2600   -7.4410    0.0000 C   0  0
   21.5460   -7.0290    0.0000 C   0  0
   20.8310   -7.4410    0.0000 C   0  0
   20.1170   -7.0290    0.0000 C   0  0
   19.4020   -7.4410    0.0000 C   0  0
   18.6880   -7.0290    0.0000 C   0  0
   17.9730   -7.4410    0.0000 C   0  0
   17.2590   -7.0290    0.0000 C   0  0
   16.5440   -7.4410    0.0000 C   0  0
   16.5440   -8.2660    0.0000 O   0  0
 22  1  1  1
  1 46  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
M  END
> <Synonyms>
CE(18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10370

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16979

> <Molecular_Formula>
C45H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.56888

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   16.1000   -6.5540    0.0000 O   0  0
   11.8130   -4.0790    0.0000 C   0  0  1  0  0  0
   12.5280   -3.6670    0.0000 C   0  0
   13.2420   -4.0790    0.0000 C   0  0
   13.2420   -4.9040    0.0000 C   0  0
   11.2000   -3.5270    0.0000 C   0  0
   11.8130   -4.9040    0.0000 C   0  0
   13.9570   -5.3170    0.0000 C   0  0  2  0  0  0
   12.3560   -2.8600    0.0000 C   0  0
   12.5280   -5.3170    0.0000 C   0  0
   11.5360   -2.7740    0.0000 C   0  0
   13.9570   -3.6670    0.0000 C   0  0
   10.3930   -3.6990    0.0000 C   0  0  1  0  0  0
   11.0600   -4.4150    0.0000 C   0  0
   14.6710   -4.9040    0.0000 C   0  0
   13.9570   -6.1420    0.0000 C   0  0
   14.6710   -4.0790    0.0000 C   0  0
   13.2420   -5.7290    0.0000 C   0  0
   15.3860   -5.3170    0.0000 C   0  0
   14.6710   -6.5540    0.0000 C   0  0
    9.8410   -3.0860    0.0000 C   0  0
   15.3860   -6.1420    0.0000 C   0  0  2  0  0  0
   10.1380   -4.4830    0.0000 C   0  0
    9.0340   -3.2570    0.0000 C   0  0
    8.4820   -2.6440    0.0000 C   0  0
    7.6750   -2.8160    0.0000 C   0  0
    7.4200   -3.6000    0.0000 C   0  0
    7.1230   -2.2020    0.0000 C   0  0
   18.9580   -4.0790    0.0000 C   0  0
   19.6720   -3.6670    0.0000 C   0  0
   19.6720   -2.8420    0.0000 C   0  0
   20.3870   -2.4290    0.0000 C   0  0
   21.1010   -2.8420    0.0000 C   0  0
   21.8160   -2.4290    0.0000 C   0  0
   22.5300   -2.8420    0.0000 C   0  0
   22.5300   -3.6670    0.0000 C   0  0
   23.2450   -4.0790    0.0000 C   0  0
   23.2450   -4.9040    0.0000 C   0  0
   22.5300   -5.3170    0.0000 C   0  0
   22.5300   -6.1420    0.0000 C   0  0
   21.8160   -6.5540    0.0000 C   0  0
   21.1010   -6.1420    0.0000 C   0  0
   20.3870   -6.5540    0.0000 C   0  0
   19.6720   -6.1420    0.0000 C   0  0
   18.9580   -6.5540    0.0000 C   0  0
   18.2440   -6.1420    0.0000 C   0  0
   17.5290   -6.5540    0.0000 C   0  0
   16.8140   -6.1420    0.0000 C   0  0
   16.8140   -5.3170    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10371

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16980

> <Molecular_Formula>
C47H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.58453

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
   14.2900   -8.0740    0.0000 O   0  0
   10.0030  -10.5490    0.0000 C   0  0  1  0  0  0
   10.0030   -9.7240    0.0000 C   0  0
   10.7170   -9.3120    0.0000 C   0  0
   11.4320   -9.7240    0.0000 C   0  0
    9.2180  -10.8040    0.0000 C   0  0
   10.7170  -10.9620    0.0000 C   0  0
   12.1460   -9.3120    0.0000 C   0  0  2  0  0  0
    9.2180   -9.4690    0.0000 C   0  0
   11.4320  -10.5490    0.0000 C   0  0
    8.7330  -10.1370    0.0000 C   0  0
   10.7170   -8.4870    0.0000 C   0  0
    8.9630  -11.5890    0.0000 C   0  0  1  0  0  0
    9.9170  -11.3700    0.0000 C   0  0
   12.1460   -8.4870    0.0000 C   0  0
   12.8610   -9.7240    0.0000 C   0  0
   11.4320   -8.0740    0.0000 C   0  0
   12.1460  -10.1370    0.0000 C   0  0
   12.8610   -8.0740    0.0000 C   0  0
   13.5750   -9.3120    0.0000 C   0  0
    8.1560  -11.7600    0.0000 C   0  0
   13.5750   -8.4870    0.0000 C   0  0  2  0  0  0
    9.5150  -12.2020    0.0000 C   0  0
    7.9020  -12.5450    0.0000 C   0  0
    7.0940  -12.7160    0.0000 C   0  0
    6.8400  -13.5010    0.0000 C   0  0
    7.3920  -14.1140    0.0000 C   0  0
    6.0330  -13.6730    0.0000 C   0  0
   21.4340   -3.1240    0.0000 C   0  0
   22.1490   -3.5370    0.0000 C   0  0
   22.1490   -4.3620    0.0000 C   0  0
   22.8630   -4.7740    0.0000 C   0  0
   22.8630   -5.5990    0.0000 C   0  0
   23.5780   -6.0120    0.0000 C   0  0
   23.5780   -6.8370    0.0000 C   0  0
   24.2920   -7.2490    0.0000 C   0  0
   24.2920   -8.0740    0.0000 C   0  0
   23.5780   -8.4870    0.0000 C   0  0
   22.8630   -8.0740    0.0000 C   0  0
   22.1490   -8.4870    0.0000 C   0  0
   21.4340   -8.0740    0.0000 C   0  0
   20.7200   -8.4870    0.0000 C   0  0
   20.0060   -8.0740    0.0000 C   0  0
   19.2910   -8.4870    0.0000 C   0  0
   18.5770   -8.0740    0.0000 C   0  0
   17.8620   -8.4870    0.0000 C   0  0
   17.1480   -8.0740    0.0000 C   0  0
   16.4330   -8.4870    0.0000 C   0  0
   15.7190   -8.0740    0.0000 C   0  0
   15.0040   -8.4870    0.0000 C   0  0
   15.0040   -9.3120    0.0000 O   0  0
 22  1  1  1
  1 50  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
CE(22:1(13Z))

> <Source_Id>
HMDB10372

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16981

> <Molecular_Formula>
C49H86O2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.66278

$$$$

  SciTegic01210910592D

 49 52  0  0  1  0            999 V2000
   15.1700   -6.7730    0.0000 O   0  0
   15.1700  -11.7230    0.0000 C   0  0  1  0  0  0
   14.4550  -11.3110    0.0000 C   0  0
   14.4550  -10.4860    0.0000 C   0  0
   15.1700  -10.0730    0.0000 C   0  0
   14.9980  -12.5300    0.0000 C   0  0
   15.8840  -11.3110    0.0000 C   0  0
   15.1700   -9.2480    0.0000 C   0  0  2  0  0  0
   13.8420  -11.8630    0.0000 C   0  0
   15.8840  -10.4860    0.0000 C   0  0
   14.1780  -12.6160    0.0000 C   0  0
   13.7410  -10.0730    0.0000 C   0  0
   15.5500  -13.1430    0.0000 C   0  0  1  0  0  0
   15.8370  -12.2080    0.0000 C   0  0
   14.4550   -8.8360    0.0000 C   0  0
   15.8840   -8.8360    0.0000 C   0  0
   13.7410   -9.2480    0.0000 C   0  0
   15.8840   -9.6610    0.0000 C   0  0
   14.4550   -8.0110    0.0000 C   0  0
   15.8840   -8.0110    0.0000 C   0  0
   15.2950  -13.9280    0.0000 C   0  0
   15.1700   -7.5980    0.0000 C   0  0  2  0  0  0
   16.3570  -12.9720    0.0000 C   0  0
   15.8470  -14.5410    0.0000 C   0  0
   15.5920  -15.3260    0.0000 C   0  0
   16.1440  -15.9390    0.0000 C   0  0
   16.9510  -15.7670    0.0000 C   0  0
   15.8900  -16.7230    0.0000 C   0  0
    8.7400   -3.0610    0.0000 C   0  0
    9.4540   -2.6480    0.0000 C   0  0
   10.1680   -3.0610    0.0000 C   0  0
   10.8830   -2.6480    0.0000 C   0  0
   11.5970   -3.0610    0.0000 C   0  0
   12.3120   -2.6480    0.0000 C   0  0
   13.0260   -3.0610    0.0000 C   0  0
   13.7410   -2.6480    0.0000 C   0  0
   13.7410   -1.8230    0.0000 C   0  0
   14.4550   -1.4110    0.0000 C   0  0
   15.1700   -1.8230    0.0000 C   0  0
   15.8840   -1.4110    0.0000 C   0  0
   16.5990   -1.8230    0.0000 C   0  0
   16.5990   -2.6480    0.0000 C   0  0
   17.3130   -3.0610    0.0000 C   0  0
   17.3130   -3.8860    0.0000 C   0  0
   16.5990   -4.2980    0.0000 C   0  0
   16.5990   -5.1230    0.0000 C   0  0
   15.8840   -5.5360    0.0000 C   0  0
   15.8840   -6.3610    0.0000 C   0  0
   16.5990   -6.7730    0.0000 O   0  0
 22  1  1  1
  1 48  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
CE(20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10373

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16982

> <Molecular_Formula>
C47H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.60018

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
   11.2600  -12.1330    0.0000 O   0  0
   16.1020  -13.1620    0.0000 C   0  0  1  0  0  0
   15.5500  -13.7760    0.0000 C   0  0
   14.7430  -13.6040    0.0000 C   0  0
   14.4880  -12.8190    0.0000 C   0  0
   16.8560  -13.4980    0.0000 C   0  0
   15.8470  -12.3780    0.0000 C   0  0
   13.6810  -12.6480    0.0000 C   0  0  2  0  0  0
   15.9620  -14.4900    0.0000 C   0  0
   15.0400  -12.2060    0.0000 C   0  0
   16.7700  -14.3180    0.0000 C   0  0
   14.1910  -14.2170    0.0000 C   0  0
   17.5700  -13.0860    0.0000 C   0  0  1  0  0  0
   16.7150  -12.6100    0.0000 C   0  0
   13.1290  -13.2610    0.0000 C   0  0
   13.4260  -11.8630    0.0000 C   0  0
   13.3840  -14.0460    0.0000 C   0  0
   14.2330  -12.0350    0.0000 C   0  0
   12.3220  -13.0890    0.0000 C   0  0
   12.6190  -11.6920    0.0000 C   0  0
   18.2850  -13.4980    0.0000 C   0  0
   12.0670  -12.3050    0.0000 C   0  0  2  0  0  0
   17.5700  -12.2600    0.0000 C   0  0
   18.9990  -13.0860    0.0000 C   0  0
   19.7140  -13.4980    0.0000 C   0  0
   20.4280  -13.0860    0.0000 C   0  0
   20.4280  -12.2600    0.0000 C   0  0
   21.1420  -13.4980    0.0000 C   0  0
    9.7750  -19.1220    0.0000 C   0  0
    9.5200  -18.3370    0.0000 C   0  0
    8.7130  -18.1660    0.0000 C   0  0
    8.4580  -17.3810    0.0000 C   0  0
    7.6510  -17.2100    0.0000 C   0  0
    7.0990  -17.8230    0.0000 C   0  0
    6.2920  -17.6510    0.0000 C   0  0
    6.0370  -16.8660    0.0000 C   0  0
    5.2300  -16.6950    0.0000 C   0  0
    4.9750  -15.9100    0.0000 C   0  0
    5.5270  -15.2970    0.0000 C   0  0
    5.2720  -14.5130    0.0000 C   0  0
    5.8240  -13.9000    0.0000 C   0  0
    6.6310  -14.0710    0.0000 C   0  0
    6.8860  -14.8560    0.0000 C   0  0
    7.6930  -15.0270    0.0000 C   0  0
    8.2450  -14.4140    0.0000 C   0  0
    7.9900  -13.6300    0.0000 C   0  0
    8.5420  -13.0160    0.0000 C   0  0
    9.3490  -13.1880    0.0000 C   0  0
    9.9010  -12.5750    0.0000 C   0  0
   10.7080  -12.7460    0.0000 C   0  0
   10.9630  -13.5310    0.0000 O   0  0
 22  1  1  1
  1 50  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
CE(22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10374

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16983

> <Molecular_Formula>
C49H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.60018

$$$$

  SciTegic01210910592D

 51 54  0  0  1  0            999 V2000
   15.0320   -7.1600    0.0000 O   0  0
   10.7450   -9.6350    0.0000 C   0  0  1  0  0  0
   10.7450   -8.8100    0.0000 C   0  0
   11.4600   -8.3980    0.0000 C   0  0
   12.1740   -8.8100    0.0000 C   0  0
    9.9610   -9.8900    0.0000 C   0  0
   11.4600  -10.0480    0.0000 C   0  0
   12.8890   -8.3980    0.0000 C   0  0  2  0  0  0
    9.9610   -8.5550    0.0000 C   0  0
   12.1740   -9.6350    0.0000 C   0  0
    9.4760   -9.2230    0.0000 C   0  0
   11.4600   -7.5730    0.0000 C   0  0
    9.7060  -10.6750    0.0000 C   0  0  1  0  0  0
   10.6590  -10.4560    0.0000 C   0  0
   12.8890   -7.5730    0.0000 C   0  0
   13.6030   -8.8100    0.0000 C   0  0
   12.1740   -7.1600    0.0000 C   0  0
   12.8890   -9.2230    0.0000 C   0  0
   13.6030   -7.1600    0.0000 C   0  0
   14.3180   -8.3980    0.0000 C   0  0
    8.8990  -10.8460    0.0000 C   0  0
   14.3180   -7.5730    0.0000 C   0  0  2  0  0  0
   10.2580  -11.2880    0.0000 C   0  0
    8.6440  -11.6310    0.0000 C   0  0
    7.8370  -11.8020    0.0000 C   0  0
    7.5820  -12.5870    0.0000 C   0  0
    8.1340  -13.2000    0.0000 C   0  0
    6.7750  -12.7590    0.0000 C   0  0
   18.6050   -5.9230    0.0000 C   0  0
   17.8900   -6.3350    0.0000 C   0  0
   17.1760   -5.9230    0.0000 C   0  0
   17.1760   -5.0980    0.0000 C   0  0
   17.8900   -4.6850    0.0000 C   0  0
   17.8900   -3.8600    0.0000 C   0  0
   18.6050   -3.4480    0.0000 C   0  0
   19.3190   -3.8600    0.0000 C   0  0
   20.0340   -3.4480    0.0000 C   0  0
   20.7480   -3.8600    0.0000 C   0  0
   20.7480   -4.6850    0.0000 C   0  0
   21.4620   -5.0980    0.0000 C   0  0
   21.4620   -5.9230    0.0000 C   0  0
   20.7480   -6.3350    0.0000 C   0  0
   20.7480   -7.1600    0.0000 C   0  0
   20.0340   -7.5730    0.0000 C   0  0
   19.3190   -7.1600    0.0000 C   0  0
   18.6050   -7.5730    0.0000 C   0  0
   17.8900   -7.1600    0.0000 C   0  0
   17.1760   -7.5730    0.0000 C   0  0
   16.4610   -7.1600    0.0000 C   0  0
   15.7470   -7.5730    0.0000 C   0  0
   15.7470   -8.3980    0.0000 O   0  0
 22  1  1  1
  1 50  1  0
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 14  1  1
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 12  1  0
  5  8  1  0
  5 10  1  0
  6 11  1  0
  6 13  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  6
  8 18  1  1
  9 11  1  0
 12 17  1  0
 13 21  1  0
 13 23  1  6
 15 17  2  0
 15 19  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
CE(22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10375

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16984

> <Molecular_Formula>
C49H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.60018

$$$$

  SciTegic01210910592D

 53 56  0  0  1  0            999 V2000
   16.9240   -8.0340    0.0000 O   0  0
   17.6380   -6.7970    0.0000 O   0  0
   12.6370   -5.5590    0.0000 C   0  0  1  0  0  0
   13.3520   -5.1470    0.0000 C   0  0
   14.0660   -5.5590    0.0000 C   0  0
   14.0660   -6.3840    0.0000 C   0  0
   12.0240   -5.0070    0.0000 C   0  0
   12.6370   -6.3840    0.0000 C   0  0
   14.7810   -6.7970    0.0000 C   0  0  2  0  0  0
   13.1800   -4.3400    0.0000 C   0  0
   13.3520   -6.7970    0.0000 C   0  0
   12.3600   -4.2540    0.0000 C   0  0
   14.7810   -5.1470    0.0000 C   0  0
   11.2170   -5.1790    0.0000 C   0  0  1  0  0  0
   11.8840   -5.8950    0.0000 C   0  0
   15.4950   -6.3840    0.0000 C   0  0
   14.7810   -7.6220    0.0000 C   0  0
   15.4950   -5.5590    0.0000 C   0  0
   14.0660   -7.2090    0.0000 C   0  0
   16.2100   -6.7970    0.0000 C   0  0
   15.4950   -8.0340    0.0000 C   0  0
   10.6650   -4.5660    0.0000 C   0  0
   16.2100   -7.6220    0.0000 C   0  0  2  0  0  0
   10.9620   -5.9640    0.0000 C   0  0
    9.8580   -4.7370    0.0000 C   0  0
    9.3060   -4.1240    0.0000 C   0  0
    8.4990   -4.2960    0.0000 C   0  0
   17.6380   -7.6220    0.0000 C   0  0
   18.3530   -8.0340    0.0000 C   0  0
    8.2440   -5.0800    0.0000 C   0  0
    7.9470   -3.6830    0.0000 C   0  0
   19.0670   -7.6220    0.0000 C   0  0
   19.7820   -8.0340    0.0000 C   0  0
   20.4960   -7.6220    0.0000 C   0  0
   21.2110   -8.0340    0.0000 C   0  0
   21.9250   -7.6220    0.0000 C   0  0
   22.6400   -8.0340    0.0000 C   0  0
   23.3540   -7.6220    0.0000 C   0  0
   24.0690   -8.0340    0.0000 C   0  0
   24.7830   -7.6220    0.0000 C   0  0
   25.4980   -8.0340    0.0000 C   0  0
   26.2120   -7.6220    0.0000 C   0  0
   26.9270   -8.0340    0.0000 C   0  0
   27.6410   -7.6220    0.0000 C   0  0
   28.3560   -8.0340    0.0000 C   0  0
   29.0700   -7.6220    0.0000 C   0  0
   29.7840   -8.0340    0.0000 C   0  0
   30.4990   -7.6220    0.0000 C   0  0
   31.2130   -8.0340    0.0000 C   0  0
   31.9280   -7.6220    0.0000 C   0  0
   32.6420   -8.0340    0.0000 C   0  0
   33.3570   -7.6220    0.0000 C   0  0
   34.0710   -8.0340    0.0000 C   0  0
 23  1  1  1
  1 28  1  0
  2 28  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 15  1  1
  4  5  1  0
  4 10  1  0
  5  6  1  0
  5 13  1  0
  6  9  1  0
  6 11  1  0
  7 12  1  0
  7 14  1  0
  8 11  1  0
  9 16  1  0
  9 17  1  6
  9 19  1  1
 10 12  1  0
 13 18  1  0
 14 22  1  0
 14 24  1  6
 16 18  2  0
 16 20  1  0
 17 21  1  0
 20 23  1  0
 21 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 27 31  1  0
 28 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
CE(24:0)

> <Source_Id>
HMDB10376

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CE(24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
16985

> <Molecular_Formula>
C51H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.70973

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   13.7120  -12.3300    0.0000 C   0  0
   14.4260  -11.9180    0.0000 C   0  0
   15.1410  -12.3300    0.0000 C   0  0
   15.8550  -11.9180    0.0000 C   0  0
   16.5700  -12.3300    0.0000 C   0  0
   17.2840  -11.9180    0.0000 C   0  0
   17.9990  -12.3300    0.0000 C   0  0
   18.7130  -11.9180    0.0000 C   0  0
   19.4280  -12.3300    0.0000 C   0  0
   19.4280  -13.1550    0.0000 C   0  0
   18.7130  -13.5680    0.0000 C   0  0
   18.7130  -14.3920    0.0000 C   0  0
   17.9990  -14.8050    0.0000 C   0  0
   17.2840  -14.3920    0.0000 C   0  0
   16.5700  -14.8050    0.0000 C   0  0
   16.5700  -15.6300    0.0000 C   0  0
   17.2840  -16.0420    0.0000 C   0  0
   17.2840  -16.8680    0.0000 C   0  0
   16.5700  -17.2800    0.0000 C   0  0
   16.5700  -18.1050    0.0000 C   0  0
   15.8550  -18.5180    0.0000 O   0  0
   17.2840  -18.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
5,8,11-Eicosatrienoic acid
LMFA01030381

> <Source_Id>
HMDB10378
LMFA01030381

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,8,11-Eicosatrienoic acid

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
16986

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 31 30  0  0  1  0            999 V2000
   24.2680    0.7510    0.0000 C   0  0
   24.9820    1.1640    0.0000 C   0  0
   25.6960    0.7510    0.0000 C   0  0
   26.4110    1.1640    0.0000 C   0  0
   27.1250    0.7510    0.0000 C   0  0
   27.8400    1.1640    0.0000 C   0  0
   28.5540    0.7510    0.0000 C   0  0
   29.2690    1.1640    0.0000 C   0  0
   29.9830    0.7510    0.0000 C   0  0
   30.6980    1.1640    0.0000 C   0  0
   31.4120    0.7510    0.0000 C   0  0
   32.1270    1.1640    0.0000 C   0  0
   32.8410    0.7510    0.0000 C   0  0
   33.5560    1.1640    0.0000 C   0  0
   34.2700    0.7510    0.0000 O   0  0
   33.5560    1.9890    0.0000 O   0  0
   36.4140    1.1640    0.0000 C   0  0
   35.6990    0.7510    0.0000 C   0  0  1  0  0  0
   34.9850    1.1640    0.0000 C   0  0
   37.1280    0.7510    0.0000 O   0  0
   35.6990   -0.0740    0.0000 O   0  0
   37.8420    1.1640    0.0000 P   0  0
   37.4300    1.8780    0.0000 O   0  0
   38.2550    0.4490    0.0000 O   0  5
   38.5570    1.5760    0.0000 O   0  0
   39.2710    1.1640    0.0000 C   0  0
   39.9860    1.5760    0.0000 C   0  0
   40.7000    1.1640    0.0000 N   0  3
   40.2880    0.4490    0.0000 C   0  0
   41.1130    1.8780    0.0000 C   0  0
   41.4150    0.7510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 19  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 18 21  1  6
 20 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  24  -1  28   1
M  END
> <Synonyms>
LysoPC(14:0)
LMGP01050012

> <Source_Id>
HMDB10379
LMGP01050012

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16987

> <Molecular_Formula>
C22H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.301191

$$$$

  SciTegic01210910592D

 31 30  0  0  1  0            999 V2000
   19.9730   -5.2110    0.0000 C   0  0
   19.2580   -5.6230    0.0000 C   0  0  1  0  0  0
   18.5440   -5.2110    0.0000 C   0  0
   20.6870   -5.6230    0.0000 O   0  0
   17.8290   -5.6230    0.0000 O   0  0
   21.4020   -5.2110    0.0000 P   0  0
   21.8140   -5.9250    0.0000 O   0  0
   20.9890   -4.4960    0.0000 O   0  5
   22.1160   -4.7980    0.0000 O   0  0
   22.8310   -5.2110    0.0000 C   0  0
   23.5450   -4.7980    0.0000 C   0  0
   24.2600   -5.2110    0.0000 N   0  3
   24.6720   -4.4960    0.0000 C   0  0
   24.9740   -5.6230    0.0000 C   0  0
   23.8470   -5.9250    0.0000 C   0  0
   12.1140   -8.0980    0.0000 C   0  0
   11.3990   -7.6860    0.0000 C   0  0
   11.3990   -6.8610    0.0000 C   0  0
   10.6850   -6.4480    0.0000 C   0  0
   10.6850   -5.6230    0.0000 C   0  0
   11.3990   -5.2110    0.0000 C   0  0
   12.1140   -5.6230    0.0000 C   0  0
   12.8280   -5.2110    0.0000 C   0  0
   13.5430   -5.6230    0.0000 C   0  0
   14.2570   -5.2110    0.0000 C   0  0
   14.9720   -5.6230    0.0000 C   0  0
   15.6860   -5.2110    0.0000 C   0  0
   16.4000   -5.6230    0.0000 C   0  0
   17.1150   -5.2110    0.0000 C   0  0
   17.1150   -4.3860    0.0000 O   0  0
   19.2580   -6.4480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 31  1  6
  3  5  1  0
  4  6  1  0
  5 29  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(14:1(9Z))
LMGP01050014

> <Source_Id>
HMDB10380
LMGP01050014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(14:1(9Z))

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16988

> <Molecular_Formula>
C22H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.285541

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   21.2620   -7.2440    0.0000 C   0  0
   20.5480   -7.6560    0.0000 C   0  0  1  0  0  0
   19.8330   -7.2440    0.0000 C   0  0
   21.9760   -7.6560    0.0000 O   0  0
   19.1180   -7.6560    0.0000 O   0  0
   22.6910   -7.2440    0.0000 P   0  0
   23.1030   -7.9580    0.0000 O   0  0
   22.2780   -6.5290    0.0000 O   0  5
   23.4050   -6.8310    0.0000 O   0  0
   24.1200   -7.2440    0.0000 C   0  0
   24.8340   -6.8310    0.0000 C   0  0
   25.5490   -7.2440    0.0000 N   0  3
   25.9610   -6.5290    0.0000 C   0  0
   26.2630   -7.6560    0.0000 C   0  0
   25.1360   -7.9580    0.0000 C   0  0
    8.4020   -7.2440    0.0000 C   0  0
    9.1160   -7.6560    0.0000 C   0  0
    9.8300   -7.2440    0.0000 C   0  0
   10.5450   -7.6560    0.0000 C   0  0
   11.2590   -7.2440    0.0000 C   0  0
   11.9740   -7.6560    0.0000 C   0  0
   12.6880   -7.2440    0.0000 C   0  0
   13.4030   -7.6560    0.0000 C   0  0
   14.1170   -7.2440    0.0000 C   0  0
   14.8320   -7.6560    0.0000 C   0  0
   15.5460   -7.2440    0.0000 C   0  0
   16.2610   -7.6560    0.0000 C   0  0
   16.9750   -7.2440    0.0000 C   0  0
   17.6900   -7.6560    0.0000 C   0  0
   18.4040   -7.2440    0.0000 C   0  0
   18.4040   -6.4190    0.0000 O   0  0
   20.5480   -8.4810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 32  1  6
  3  5  1  0
  4  6  1  0
  5 30  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(15:0)
LMGP01050016

> <Source_Id>
HMDB10381
LMGP01050016

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(15:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16989

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 33 32  0  0  1  0            999 V2000
   21.7650    1.5580    0.0000 C   0  0
   21.0500    1.9700    0.0000 C   0  0  1  0  0  0
   20.3360    1.5580    0.0000 C   0  0
   22.4790    1.9700    0.0000 O   0  0
   19.6210    1.9700    0.0000 O   0  0
   23.1940    1.5580    0.0000 P   0  0
   23.6060    2.2720    0.0000 O   0  0
   22.7810    0.8430    0.0000 O   0  5
   23.9080    1.1450    0.0000 O   0  0
   24.6230    1.5580    0.0000 C   0  0
   25.3370    1.1450    0.0000 C   0  0
   26.0520    1.5580    0.0000 N   0  3
   26.4640    0.8430    0.0000 C   0  0
   26.7660    1.9700    0.0000 C   0  0
   25.6390    2.2720    0.0000 C   0  0
    8.1900    1.9700    0.0000 C   0  0
    8.9040    1.5580    0.0000 C   0  0
    9.6190    1.9700    0.0000 C   0  0
   10.3330    1.5580    0.0000 C   0  0
   11.0480    1.9700    0.0000 C   0  0
   11.7620    1.5580    0.0000 C   0  0
   12.4770    1.9700    0.0000 C   0  0
   13.1910    1.5580    0.0000 C   0  0
   13.9060    1.9700    0.0000 C   0  0
   14.6200    1.5580    0.0000 C   0  0
   15.3340    1.9700    0.0000 C   0  0
   16.0490    1.5580    0.0000 C   0  0
   16.7630    1.9700    0.0000 C   0  0
   17.4780    1.5580    0.0000 C   0  0
   18.1920    1.9700    0.0000 C   0  0
   18.9070    1.5580    0.0000 C   0  0
   18.9070    0.7330    0.0000 O   0  0
   21.0500    2.7950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 33  1  1
  3  5  1  0
  4  6  1  0
  5 31  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(16:0)
LMGP01050018

> <Source_Id>
HMDB10382
LMGP01050018

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16990

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 33 32  0  0  1  0            999 V2000
   20.9620   -4.8840    0.0000 C   0  0
   20.2480   -5.2970    0.0000 C   0  0  1  0  0  0
   19.5330   -4.8840    0.0000 C   0  0
   21.6770   -5.2970    0.0000 O   0  0
   18.8190   -5.2970    0.0000 O   0  0
   22.3910   -4.8840    0.0000 P   0  0
   22.8040   -5.5990    0.0000 O   0  0
   21.9790   -4.1700    0.0000 O   0  5
   23.1060   -4.4720    0.0000 O   0  0
   23.8200   -4.8840    0.0000 C   0  0
   24.5340   -4.4720    0.0000 C   0  0
   25.2490   -4.8840    0.0000 N   0  3
   25.6620   -4.1700    0.0000 C   0  0
   25.9640   -5.2970    0.0000 C   0  0
   24.8360   -5.5990    0.0000 C   0  0
   13.8180   -9.0090    0.0000 C   0  0
   13.1030   -8.5970    0.0000 C   0  0
   13.1030   -7.7720    0.0000 C   0  0
   12.3880   -7.3590    0.0000 C   0  0
   12.3880   -6.5340    0.0000 C   0  0
   11.6740   -6.1220    0.0000 C   0  0
   11.6740   -5.2970    0.0000 C   0  0
   12.3880   -4.8840    0.0000 C   0  0
   13.1030   -5.2970    0.0000 C   0  0
   13.8180   -4.8840    0.0000 C   0  0
   14.5320   -5.2970    0.0000 C   0  0
   15.2460   -4.8840    0.0000 C   0  0
   15.9610   -5.2970    0.0000 C   0  0
   16.6750   -4.8840    0.0000 C   0  0
   17.3900   -5.2970    0.0000 C   0  0
   18.1040   -4.8840    0.0000 C   0  0
   18.1040   -4.0590    0.0000 O   0  0
   20.2480   -6.1220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 33  1  6
  3  5  1  0
  4  6  1  0
  5 31  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(16:1(9Z))
LMGP01050022

> <Source_Id>
HMDB10383
LMGP01050022

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16991

> <Molecular_Formula>
C24H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.316841

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   22.5880    1.9500    0.0000 C   0  0
   21.8740    2.3630    0.0000 C   0  0  1  0  0  0
   21.1590    1.9500    0.0000 C   0  0
   23.3030    2.3630    0.0000 O   0  0
   20.4450    2.3630    0.0000 O   0  0
   24.0170    1.9500    0.0000 P   0  0
   24.4300    2.6650    0.0000 O   0  0
   23.6050    1.2360    0.0000 O   0  5
   24.7320    1.5380    0.0000 O   0  0
   25.4460    1.9500    0.0000 C   0  0
   26.1600    1.5380    0.0000 C   0  0
   26.8750    1.9500    0.0000 N   0  3
   27.2880    1.2360    0.0000 C   0  0
   27.5890    2.3630    0.0000 C   0  0
   26.4620    2.6650    0.0000 C   0  0
    7.5840    2.3630    0.0000 C   0  0
    8.2990    1.9500    0.0000 C   0  0
    9.0130    2.3630    0.0000 C   0  0
    9.7280    1.9500    0.0000 C   0  0
   10.4420    2.3630    0.0000 C   0  0
   11.1570    1.9500    0.0000 C   0  0
   11.8710    2.3630    0.0000 C   0  0
   12.5860    1.9500    0.0000 C   0  0
   13.3000    2.3630    0.0000 C   0  0
   14.0140    1.9500    0.0000 C   0  0
   14.7290    2.3630    0.0000 C   0  0
   15.4430    1.9500    0.0000 C   0  0
   16.1580    2.3630    0.0000 C   0  0
   16.8720    1.9500    0.0000 C   0  0
   17.5870    2.3630    0.0000 C   0  0
   18.3010    1.9500    0.0000 C   0  0
   19.0160    2.3630    0.0000 C   0  0
   19.7300    1.9500    0.0000 C   0  0
   19.7300    1.1250    0.0000 O   0  0
   21.8740    3.1880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 35  1  1
  3  5  1  0
  4  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(18:0)
LMGP01050026

> <Source_Id>
HMDB10384
LMGP01050026

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16992

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   22.5320   -5.2810    0.0000 C   0  0
   21.8180   -5.6940    0.0000 C   0  0  1  0  0  0
   21.1030   -5.2810    0.0000 C   0  0
   23.2460   -5.6940    0.0000 O   0  0
   20.3880   -5.6940    0.0000 O   0  0
   23.9610   -5.2810    0.0000 P   0  0
   24.3730   -5.9960    0.0000 O   0  0
   23.5480   -4.5670    0.0000 O   0  5
   24.6750   -4.8690    0.0000 O   0  0
   25.3900   -5.2810    0.0000 C   0  0
   26.1040   -4.8690    0.0000 C   0  0
   26.8190   -5.2810    0.0000 N   0  3
   27.2310   -4.5670    0.0000 C   0  0
   27.5330   -5.6940    0.0000 C   0  0
   26.4060   -5.9960    0.0000 C   0  0
   13.9580   -9.4060    0.0000 C   0  0
   13.2440   -8.9940    0.0000 C   0  0
   13.2440   -8.1690    0.0000 C   0  0
   12.5290   -7.7560    0.0000 C   0  0
   12.5290   -6.9310    0.0000 C   0  0
   11.8150   -6.5190    0.0000 C   0  0
   11.8150   -5.6940    0.0000 C   0  0
   12.5290   -5.2810    0.0000 C   0  0
   13.2440   -5.6940    0.0000 C   0  0
   13.9580   -5.2810    0.0000 C   0  0
   14.6730   -5.6940    0.0000 C   0  0
   15.3870   -5.2810    0.0000 C   0  0
   16.1020   -5.6940    0.0000 C   0  0
   16.8160   -5.2810    0.0000 C   0  0
   17.5310   -5.6940    0.0000 C   0  0
   18.2450   -5.2810    0.0000 C   0  0
   18.9600   -5.6940    0.0000 C   0  0
   19.6740   -5.2810    0.0000 C   0  0
   19.6740   -4.4560    0.0000 O   0  0
   21.8180   -6.5190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 35  1  6
  3  5  1  0
  4  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(18:1(11Z))

> <Source_Id>
HMDB10385

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16993

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   20.6360   -4.6560    0.0000 C   0  0
   19.9210   -5.0690    0.0000 C   0  0  1  0  0  0
   19.2070   -4.6560    0.0000 C   0  0
   21.3500   -5.0690    0.0000 O   0  0
   18.4920   -5.0690    0.0000 O   0  0
   22.0650   -4.6560    0.0000 P   0  0
   22.4770   -5.3710    0.0000 O   0  0
   21.6520   -3.9420    0.0000 O   0  5
   22.7790   -4.2440    0.0000 O   0  0
   23.4940   -4.6560    0.0000 C   0  0
   24.2080   -4.2440    0.0000 C   0  0
   24.9220   -4.6560    0.0000 N   0  3
   25.3350   -3.9420    0.0000 C   0  0
   25.6370   -5.0690    0.0000 C   0  0
   24.5100   -5.3710    0.0000 C   0  0
   14.2060   -7.5440    0.0000 C   0  0
   13.4910   -7.1320    0.0000 C   0  0
   12.7760   -7.5440    0.0000 C   0  0
   12.0620   -7.1320    0.0000 C   0  0
   11.3480   -7.5440    0.0000 C   0  0
   10.6330   -7.1320    0.0000 C   0  0
   10.6330   -6.3060    0.0000 C   0  0
   11.3480   -5.8940    0.0000 C   0  0
   11.3480   -5.0690    0.0000 C   0  0
   12.0620   -4.6560    0.0000 C   0  0
   12.7760   -5.0690    0.0000 C   0  0
   13.4910   -4.6560    0.0000 C   0  0
   14.2060   -5.0690    0.0000 C   0  0
   14.9200   -4.6560    0.0000 C   0  0
   15.6340   -5.0690    0.0000 C   0  0
   16.3490   -4.6560    0.0000 C   0  0
   17.0630   -5.0690    0.0000 C   0  0
   17.7780   -4.6560    0.0000 C   0  0
   17.7780   -3.8320    0.0000 O   0  0
   19.9210   -5.8940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 35  1  6
  3  5  1  0
  4  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(18:2(9Z,12Z))
LMGP01050035

> <Source_Id>
HMDB10386
LMGP01050035

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16994

> <Molecular_Formula>
C26H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.332491

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   24.5990   -6.5060    0.0000 C   0  0
   23.8850   -6.0930    0.0000 C   0  0  1  0  0  0
   23.1700   -6.5060    0.0000 C   0  0
   25.3140   -6.0930    0.0000 O   0  0
   22.4560   -6.0930    0.0000 O   0  0
   23.8850   -5.2680    0.0000 O   0  0
   26.0280   -6.5060    0.0000 P   0  0
   26.4410   -5.7910    0.0000 O   0  0
   25.6160   -7.2200    0.0000 O   0  5
   26.7430   -6.9180    0.0000 O   0  0
   27.4570   -6.5060    0.0000 C   0  0
   28.1720   -6.9180    0.0000 C   0  0
   28.8860   -6.5060    0.0000 N   0  3
   29.2990   -7.2200    0.0000 C   0  0
   29.6010   -6.0930    0.0000 C   0  0
   28.4740   -5.7910    0.0000 C   0  0
   20.3120   -7.3310    0.0000 C   0  0
   19.5980   -7.7430    0.0000 C   0  0
   19.5980   -8.5680    0.0000 C   0  0
   18.8840   -8.9810    0.0000 C   0  0
   18.8840   -9.8060    0.0000 C   0  0
   18.1690  -10.2180    0.0000 C   0  0
   17.4550   -9.8060    0.0000 C   0  0
   17.4550   -8.9810    0.0000 C   0  0
   16.7400   -8.5680    0.0000 C   0  0
   16.7400   -7.7430    0.0000 C   0  0
   17.4550   -7.3310    0.0000 C   0  0
   17.4550   -6.5060    0.0000 C   0  0
   18.1690   -6.0930    0.0000 C   0  0
   18.8840   -6.5060    0.0000 C   0  0
   19.5980   -6.0930    0.0000 C   0  0
   20.3120   -6.5060    0.0000 C   0  0
   21.0270   -6.0930    0.0000 C   0  0
   21.7420   -6.5060    0.0000 C   0  0
   21.7420   -7.3310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10387

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16995

> <Molecular_Formula>
C26H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.316841

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   24.7910  -10.0440    0.0000 C   0  0
   24.0760  -10.4560    0.0000 C   0  0  1  0  0  0
   23.3620  -10.0440    0.0000 C   0  0
   25.5050  -10.4560    0.0000 O   0  0
   22.6470  -10.4560    0.0000 O   0  0
   24.0760  -11.2810    0.0000 O   0  0
   26.2200  -10.0440    0.0000 P   0  0
   26.6320  -10.7580    0.0000 O   0  0
   25.8070   -9.3290    0.0000 O   0  5
   26.9340   -9.6310    0.0000 O   0  0
   27.6490  -10.0440    0.0000 C   0  0
   28.3630   -9.6310    0.0000 C   0  0
   29.0780  -10.0440    0.0000 N   0  3
   29.4900   -9.3290    0.0000 C   0  0
   29.7920  -10.4560    0.0000 C   0  0
   28.6650  -10.7580    0.0000 C   0  0
   17.6460  -14.1690    0.0000 C   0  0
   16.9320  -13.7560    0.0000 C   0  0
   16.2170  -14.1690    0.0000 C   0  0
   15.5030  -13.7560    0.0000 C   0  0
   15.5030  -12.9310    0.0000 C   0  0
   14.7880  -12.5190    0.0000 C   0  0
   14.7880  -11.6940    0.0000 C   0  0
   15.5030  -11.2810    0.0000 C   0  0
   15.5030  -10.4560    0.0000 C   0  0
   16.2170  -10.0440    0.0000 C   0  0
   16.9320  -10.4560    0.0000 C   0  0
   17.6460  -10.0440    0.0000 C   0  0
   18.3610  -10.4560    0.0000 C   0  0
   19.0750  -10.0440    0.0000 C   0  0
   19.7900  -10.4560    0.0000 C   0  0
   20.5040  -10.0440    0.0000 C   0  0
   21.2180  -10.4560    0.0000 C   0  0
   21.9330  -10.0440    0.0000 C   0  0
   21.9330   -9.2190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(18:3(9Z,12Z,15Z))
LMGP01050038

> <Source_Id>
HMDB10388
LMGP01050038

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16996

> <Molecular_Formula>
C26H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.316841

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   24.5990   -6.3580    0.0000 C   0  0
   23.8850   -5.9460    0.0000 C   0  0  1  0  0  0
   23.1700   -6.3580    0.0000 C   0  0
   25.3140   -5.9460    0.0000 O   0  0
   22.4560   -5.9460    0.0000 O   0  0
   23.8850   -5.1210    0.0000 O   0  0
   26.0280   -6.3580    0.0000 P   0  0
   26.4410   -5.6440    0.0000 O   0  0
   25.6160   -7.0730    0.0000 O   0  5
   26.7430   -6.7710    0.0000 O   0  0
   27.4570   -6.3580    0.0000 C   0  0
   28.1720   -6.7710    0.0000 C   0  0
   28.8860   -6.3580    0.0000 N   0  3
   29.2990   -7.0730    0.0000 C   0  0
   29.6010   -5.9460    0.0000 C   0  0
   28.4740   -5.6440    0.0000 C   0  0
   21.0270   -8.4210    0.0000 C   0  0
   20.3120   -8.8340    0.0000 C   0  0
   20.3120   -9.6580    0.0000 C   0  0
   19.5980  -10.0710    0.0000 C   0  0
   18.8840   -9.6580    0.0000 C   0  0
   18.1690  -10.0710    0.0000 C   0  0
   17.4550   -9.6580    0.0000 C   0  0
   17.4550   -8.8340    0.0000 C   0  0
   16.7400   -8.4210    0.0000 C   0  0
   16.7400   -7.5960    0.0000 C   0  0
   17.4550   -7.1840    0.0000 C   0  0
   17.4550   -6.3580    0.0000 C   0  0
   18.1690   -5.9460    0.0000 C   0  0
   18.8840   -6.3580    0.0000 C   0  0
   19.5980   -5.9460    0.0000 C   0  0
   20.3120   -6.3580    0.0000 C   0  0
   21.0270   -5.9460    0.0000 C   0  0
   21.7420   -6.3580    0.0000 C   0  0
   21.7420   -7.1840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(18:4(6Z,9Z,12Z,15Z))

> <Source_Id>
HMDB10389

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(18:4(6Z,9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16997

> <Molecular_Formula>
C26H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.301191

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   21.3230   -0.7590    0.0000 C   0  0
   20.6080   -0.3460    0.0000 C   0  0  1  0  0  0
   19.8940   -0.7590    0.0000 C   0  0
   22.0370   -0.3460    0.0000 O   0  0
   19.1790   -0.3460    0.0000 O   0  0
   22.7520   -0.7590    0.0000 P   0  0
   23.1640   -0.0440    0.0000 O   0  0
   22.3390   -1.4740    0.0000 O   0  5
   23.4660   -1.1720    0.0000 O   0  0
   24.1800   -0.7590    0.0000 C   0  0
   24.8950   -1.1720    0.0000 C   0  0
   25.6100   -0.7590    0.0000 N   0  3
   26.0220   -1.4740    0.0000 C   0  0
   26.3240   -0.3460    0.0000 C   0  0
   25.1970   -0.0440    0.0000 C   0  0
    4.8900   -0.3460    0.0000 C   0  0
    5.6040   -0.7590    0.0000 C   0  0
    6.3190   -0.3460    0.0000 C   0  0
    7.0330   -0.7590    0.0000 C   0  0
    7.7480   -0.3460    0.0000 C   0  0
    8.4620   -0.7590    0.0000 C   0  0
    9.1770   -0.3460    0.0000 C   0  0
    9.8910   -0.7590    0.0000 C   0  0
   10.6060   -0.3460    0.0000 C   0  0
   11.3200   -0.7590    0.0000 C   0  0
   12.0340   -0.3460    0.0000 C   0  0
   12.7490   -0.7590    0.0000 C   0  0
   13.4640   -0.3460    0.0000 C   0  0
   14.1780   -0.7590    0.0000 C   0  0
   14.8920   -0.3460    0.0000 C   0  0
   15.6070   -0.7590    0.0000 C   0  0
   16.3210   -0.3460    0.0000 C   0  0
   17.0360   -0.7590    0.0000 C   0  0
   17.7500   -0.3460    0.0000 C   0  0
   18.4650   -0.7590    0.0000 C   0  0
   18.4650   -1.5840    0.0000 O   0  0
   20.6080    0.4780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 37  1  1
  3  5  1  0
  4  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(20:0)
LMGP01050045

> <Source_Id>
HMDB10390
LMGP01050045

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16998

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   21.2800   -4.9500    0.0000 C   0  0
   20.5650   -5.3630    0.0000 C   0  0  1  0  0  0
   19.8510   -4.9500    0.0000 C   0  0
   21.9940   -5.3630    0.0000 O   0  0
   19.1360   -5.3630    0.0000 O   0  0
   22.7090   -4.9500    0.0000 P   0  0
   23.1210   -5.6640    0.0000 O   0  0
   22.2960   -4.2360    0.0000 O   0  5
   23.4230   -4.5380    0.0000 O   0  0
   24.1380   -4.9500    0.0000 C   0  0
   24.8520   -4.5380    0.0000 C   0  0
   25.5670   -4.9500    0.0000 N   0  3
   25.9790   -4.2360    0.0000 C   0  0
   26.2810   -5.3630    0.0000 C   0  0
   25.1540   -5.6640    0.0000 C   0  0
   13.4210  -10.3130    0.0000 C   0  0
   12.7060   -9.9000    0.0000 C   0  0
   12.7060   -9.0750    0.0000 C   0  0
   11.9920   -8.6630    0.0000 C   0  0
   11.9920   -7.8380    0.0000 C   0  0
   11.2770   -7.4250    0.0000 C   0  0
   11.2770   -6.6000    0.0000 C   0  0
   10.5630   -6.1880    0.0000 C   0  0
   10.5630   -5.3630    0.0000 C   0  0
   11.2770   -4.9500    0.0000 C   0  0
   11.9920   -5.3630    0.0000 C   0  0
   12.7060   -4.9500    0.0000 C   0  0
   13.4210   -5.3630    0.0000 C   0  0
   14.1350   -4.9500    0.0000 C   0  0
   14.8500   -5.3630    0.0000 C   0  0
   15.5640   -4.9500    0.0000 C   0  0
   16.2790   -5.3630    0.0000 C   0  0
   16.9930   -4.9500    0.0000 C   0  0
   17.7080   -5.3630    0.0000 C   0  0
   18.4220   -4.9500    0.0000 C   0  0
   18.4220   -4.1250    0.0000 O   0  0
   20.5650   -6.1880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 37  1  6
  3  5  1  0
  4  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(20:1(11Z))

> <Source_Id>
HMDB10391

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(20:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
16999

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   24.9460  -10.6060    0.0000 C   0  0
   24.2320  -11.0180    0.0000 C   0  0  1  0  0  0
   23.5180  -10.6060    0.0000 C   0  0
   25.6610  -11.0180    0.0000 O   0  0
   22.8030  -11.0180    0.0000 O   0  0
   24.2320  -11.8430    0.0000 O   0  0
   26.3760  -10.6060    0.0000 P   0  0
   26.7880  -11.3200    0.0000 O   0  0
   25.9630   -9.8910    0.0000 O   0  5
   27.0900  -10.1930    0.0000 O   0  0
   27.8040  -10.6060    0.0000 C   0  0
   28.5190  -10.1930    0.0000 C   0  0
   29.2330  -10.6060    0.0000 N   0  3
   29.6460   -9.8910    0.0000 C   0  0
   29.9480  -11.0180    0.0000 C   0  0
   28.8210  -11.3200    0.0000 C   0  0
   17.0870  -13.4930    0.0000 C   0  0
   16.3730  -13.0810    0.0000 C   0  0
   15.6580  -13.4930    0.0000 C   0  0
   14.9440  -13.0810    0.0000 C   0  0
   14.2300  -13.4930    0.0000 C   0  0
   13.5150  -13.0810    0.0000 C   0  0
   13.5150  -12.2560    0.0000 C   0  0
   14.2300  -11.8430    0.0000 C   0  0
   14.2300  -11.0180    0.0000 C   0  0
   14.9440  -10.6060    0.0000 C   0  0
   15.6580  -11.0180    0.0000 C   0  0
   16.3730  -10.6060    0.0000 C   0  0
   17.0870  -11.0180    0.0000 C   0  0
   17.8020  -10.6060    0.0000 C   0  0
   18.5160  -11.0180    0.0000 C   0  0
   19.2310  -10.6060    0.0000 C   0  0
   19.9450  -11.0180    0.0000 C   0  0
   20.6600  -10.6060    0.0000 C   0  0
   21.3740  -11.0180    0.0000 C   0  0
   22.0890  -10.6060    0.0000 C   0  0
   22.0890   -9.7810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(20:2(11Z,14Z))

> <Source_Id>
HMDB10392

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(20:2(11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17000

> <Molecular_Formula>
C28H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.363791

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   19.5930   -2.7910    0.0000 C   0  0
   18.8790   -3.2040    0.0000 C   0  0  1  0  0  0
   18.1640   -2.7910    0.0000 C   0  0
   20.3080   -3.2040    0.0000 O   0  0
   17.4500   -3.2040    0.0000 O   0  0
   21.0220   -2.7910    0.0000 P   0  0
   21.4350   -3.5060    0.0000 O   0  0
   20.6100   -2.0770    0.0000 O   0  5
   21.7370   -2.3790    0.0000 O   0  0
   22.4510   -2.7910    0.0000 C   0  0
   23.1660   -2.3790    0.0000 C   0  0
   23.8800   -2.7910    0.0000 N   0  3
   24.2920   -2.0770    0.0000 C   0  0
   24.5940   -3.2040    0.0000 C   0  0
   23.4680   -3.5060    0.0000 C   0  0
   17.4500  -10.6290    0.0000 C   0  0
   16.7350  -10.2160    0.0000 C   0  0
   16.7350   -9.3910    0.0000 C   0  0
   16.0210   -8.9790    0.0000 C   0  0
   16.0210   -8.1540    0.0000 C   0  0
   15.3060   -7.7410    0.0000 C   0  0
   15.3060   -6.9160    0.0000 C   0  0
   14.5920   -6.5040    0.0000 C   0  0
   13.8770   -6.9160    0.0000 C   0  0
   13.1630   -6.5040    0.0000 C   0  0
   13.1630   -5.6790    0.0000 C   0  0
   12.4480   -5.2660    0.0000 C   0  0
   12.4480   -4.4410    0.0000 C   0  0
   13.1630   -4.0290    0.0000 C   0  0
   13.1630   -3.2040    0.0000 C   0  0
   13.8770   -2.7910    0.0000 C   0  0
   14.5920   -3.2040    0.0000 C   0  0
   15.3060   -2.7910    0.0000 C   0  0
   16.0210   -3.2040    0.0000 C   0  0
   16.7350   -2.7910    0.0000 C   0  0
   16.7350   -1.9660    0.0000 O   0  0
   18.8790   -4.0290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 37  1  6
  3  5  1  0
  4  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10393

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17001

> <Molecular_Formula>
C28H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.348141

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   24.7550   -6.1900    0.0000 C   0  0
   24.0410   -5.7780    0.0000 C   0  0  1  0  0  0
   23.3260   -6.1900    0.0000 C   0  0
   25.4700   -5.7780    0.0000 O   0  0
   22.6120   -5.7780    0.0000 O   0  0
   24.0410   -4.9530    0.0000 O   0  0
   26.1840   -6.1900    0.0000 P   0  0
   26.5960   -5.4760    0.0000 O   0  0
   25.7720   -6.9050    0.0000 O   0  5
   26.8980   -6.6030    0.0000 O   0  0
   27.6130   -6.1900    0.0000 C   0  0
   28.3280   -6.6030    0.0000 C   0  0
   29.0420   -6.1900    0.0000 N   0  3
   29.4540   -6.9050    0.0000 C   0  0
   29.7560   -5.7780    0.0000 C   0  0
   28.6290   -5.4760    0.0000 C   0  0
   19.0390   -7.0150    0.0000 C   0  0
   18.3250   -7.4280    0.0000 C   0  0
   18.3250   -8.2530    0.0000 C   0  0
   17.6100   -8.6650    0.0000 C   0  0
   17.6100   -9.4900    0.0000 C   0  0
   16.8960   -9.9030    0.0000 C   0  0
   16.1810   -9.4900    0.0000 C   0  0
   16.1810   -8.6650    0.0000 C   0  0
   15.4670   -8.2530    0.0000 C   0  0
   15.4670   -7.4280    0.0000 C   0  0
   16.1810   -7.0150    0.0000 C   0  0
   16.1810   -6.1900    0.0000 C   0  0
   16.8960   -5.7780    0.0000 C   0  0
   17.6100   -6.1900    0.0000 C   0  0
   18.3250   -5.7780    0.0000 C   0  0
   19.0390   -6.1900    0.0000 C   0  0
   19.7540   -5.7780    0.0000 C   0  0
   20.4680   -6.1900    0.0000 C   0  0
   21.1830   -5.7780    0.0000 C   0  0
   21.8970   -6.1900    0.0000 C   0  0
   21.8970   -7.0150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10394

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17002

> <Molecular_Formula>
C28H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.348141

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   22.8100   -8.8280    0.0000 C   0  0
   22.0950   -9.2400    0.0000 C   0  0  1  0  0  0
   21.3810   -8.8280    0.0000 C   0  0
   23.5240   -9.2400    0.0000 O   0  0
   20.6660   -9.2400    0.0000 O   0  0
   22.0950  -10.0660    0.0000 O   0  0
   24.2390   -8.8280    0.0000 P   0  0
   24.6510   -9.5420    0.0000 O   0  0
   23.8260   -8.1140    0.0000 O   0  5
   24.9530   -8.4160    0.0000 O   0  0
   25.6680   -8.8280    0.0000 C   0  0
   26.3820   -8.4160    0.0000 C   0  0
   27.0970   -8.8280    0.0000 N   0  3
   27.5090   -8.1140    0.0000 C   0  0
   27.8110   -9.2400    0.0000 C   0  0
   26.6840   -9.5420    0.0000 C   0  0
   17.0940  -10.4780    0.0000 C   0  0
   17.8080  -10.0660    0.0000 C   0  0
   18.5230  -10.4780    0.0000 C   0  0
   18.5230  -11.3030    0.0000 C   0  0
   19.2380  -11.7160    0.0000 C   0  0
   19.2380  -12.5400    0.0000 C   0  0
   18.5230  -12.9530    0.0000 C   0  0
   17.8080  -12.5400    0.0000 C   0  0
   17.0940  -12.9530    0.0000 C   0  0
   16.3800  -12.5400    0.0000 C   0  0
   16.3800  -11.7160    0.0000 C   0  0
   15.6650  -11.3030    0.0000 C   0  0
   15.6650  -10.4780    0.0000 C   0  0
   16.3800  -10.0660    0.0000 C   0  0
   16.3800   -9.2400    0.0000 C   0  0
   17.0940   -8.8280    0.0000 C   0  0
   17.8080   -9.2400    0.0000 C   0  0
   18.5230   -8.8280    0.0000 C   0  0
   19.2380   -9.2400    0.0000 C   0  0
   19.9520   -8.8280    0.0000 C   0  0
   19.9520   -8.0030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(20:4(5Z,8Z,11Z,14Z))
LMGP01050048

> <Source_Id>
HMDB10395
LMGP01050048

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17003

> <Molecular_Formula>
C28H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.332491

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   24.7560   -6.0510    0.0000 C   0  0
   24.0410   -5.6390    0.0000 C   0  0  1  0  0  0
   23.3270   -6.0510    0.0000 C   0  0
   25.4700   -5.6390    0.0000 O   0  0
   22.6120   -5.6390    0.0000 O   0  0
   24.0410   -4.8140    0.0000 O   0  0
   26.1850   -6.0510    0.0000 P   0  0
   26.5970   -5.3370    0.0000 O   0  0
   25.7720   -6.7660    0.0000 O   0  5
   26.8990   -6.4640    0.0000 O   0  0
   27.6140   -6.0510    0.0000 C   0  0
   28.3280   -6.4640    0.0000 C   0  0
   29.0430   -6.0510    0.0000 N   0  3
   29.4550   -6.7660    0.0000 C   0  0
   29.7570   -5.6390    0.0000 C   0  0
   28.6300   -5.3370    0.0000 C   0  0
   19.7550   -8.1140    0.0000 C   0  0
   19.0400   -8.5260    0.0000 C   0  0
   19.0400   -9.3510    0.0000 C   0  0
   18.3260   -9.7640    0.0000 C   0  0
   17.6110   -9.3510    0.0000 C   0  0
   16.8970   -9.7640    0.0000 C   0  0
   16.1820   -9.3510    0.0000 C   0  0
   16.1820   -8.5260    0.0000 C   0  0
   15.4680   -8.1140    0.0000 C   0  0
   15.4680   -7.2890    0.0000 C   0  0
   16.1820   -6.8760    0.0000 C   0  0
   16.1820   -6.0510    0.0000 C   0  0
   16.8970   -5.6390    0.0000 C   0  0
   17.6110   -6.0510    0.0000 C   0  0
   18.3260   -5.6390    0.0000 C   0  0
   19.0400   -6.0510    0.0000 C   0  0
   19.7550   -5.6390    0.0000 C   0  0
   20.4690   -6.0510    0.0000 C   0  0
   21.1840   -5.6390    0.0000 C   0  0
   21.8980   -6.0510    0.0000 C   0  0
   21.8980   -6.8760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(20:4(8Z,11Z,14Z,17Z))

> <Source_Id>
HMDB10396

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(20:4(8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17004

> <Molecular_Formula>
C28H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.332491

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   22.6790   -8.8920    0.0000 C   0  0
   21.9640   -9.3040    0.0000 C   0  0  1  0  0  0
   21.2500   -8.8920    0.0000 C   0  0
   23.3930   -9.3040    0.0000 O   0  0
   20.5350   -9.3040    0.0000 O   0  0
   21.9640  -10.1300    0.0000 O   0  0
   24.1080   -8.8920    0.0000 P   0  0
   24.5200   -9.6060    0.0000 O   0  0
   23.6950   -8.1780    0.0000 O   0  5
   24.8220   -8.4800    0.0000 O   0  0
   25.5370   -8.8920    0.0000 C   0  0
   26.2510   -8.4800    0.0000 C   0  0
   26.9660   -8.8920    0.0000 N   0  3
   27.3780   -8.1780    0.0000 C   0  0
   27.6800   -9.3040    0.0000 C   0  0
   26.5530   -9.6060    0.0000 C   0  0
   18.3920  -10.5420    0.0000 C   0  0
   19.1060  -10.1300    0.0000 C   0  0
   19.8210  -10.5420    0.0000 C   0  0
   19.8210  -11.3670    0.0000 C   0  0
   19.1060  -11.7800    0.0000 C   0  0
   19.1060  -12.6040    0.0000 C   0  0
   18.3920  -13.0170    0.0000 C   0  0
   17.6780  -12.6040    0.0000 C   0  0
   16.9630  -13.0170    0.0000 C   0  0
   16.2490  -12.6040    0.0000 C   0  0
   16.2490  -11.7800    0.0000 C   0  0
   15.5340  -11.3670    0.0000 C   0  0
   15.5340  -10.5420    0.0000 C   0  0
   16.2490  -10.1300    0.0000 C   0  0
   16.2490   -9.3040    0.0000 C   0  0
   16.9630   -8.8920    0.0000 C   0  0
   17.6780   -9.3040    0.0000 C   0  0
   18.3920   -8.8920    0.0000 C   0  0
   19.1060   -9.3040    0.0000 C   0  0
   19.8210   -8.8920    0.0000 C   0  0
   19.8210   -8.0670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 36  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))
LMGP01050050

> <Source_Id>
HMDB10397
LMGP01050050

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17005

> <Molecular_Formula>
C28H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.316841

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   24.2150    2.7180    0.0000 C   0  0
   23.5010    3.1300    0.0000 C   0  0  1  0  0  0
   22.7860    2.7180    0.0000 C   0  0
   24.9300    3.1300    0.0000 O   0  0
   22.0720    3.1300    0.0000 O   0  0
   25.6440    2.7180    0.0000 P   0  0
   26.0570    3.4320    0.0000 O   0  0
   25.2320    2.0030    0.0000 O   0  5
   26.3590    2.3050    0.0000 O   0  0
   27.0730    2.7180    0.0000 C   0  0
   27.7880    2.3050    0.0000 C   0  0
   28.5020    2.7180    0.0000 N   0  3
   28.9150    2.0030    0.0000 C   0  0
   29.2170    3.1300    0.0000 C   0  0
   28.0900    3.4320    0.0000 C   0  0
    6.3540    3.1300    0.0000 C   0  0
    7.0680    2.7180    0.0000 C   0  0
    7.7830    3.1300    0.0000 C   0  0
    8.4970    2.7180    0.0000 C   0  0
    9.2120    3.1300    0.0000 C   0  0
    9.9260    2.7180    0.0000 C   0  0
   10.6400    3.1300    0.0000 C   0  0
   11.3550    2.7180    0.0000 C   0  0
   12.0690    3.1300    0.0000 C   0  0
   12.7840    2.7180    0.0000 C   0  0
   13.4980    3.1300    0.0000 C   0  0
   14.2130    2.7180    0.0000 C   0  0
   14.9270    3.1300    0.0000 C   0  0
   15.6420    2.7180    0.0000 C   0  0
   16.3560    3.1300    0.0000 C   0  0
   17.0710    2.7180    0.0000 C   0  0
   17.7850    3.1300    0.0000 C   0  0
   18.5000    2.7180    0.0000 C   0  0
   19.2140    3.1300    0.0000 C   0  0
   19.9290    2.7180    0.0000 C   0  0
   20.6430    3.1300    0.0000 C   0  0
   21.3580    2.7180    0.0000 C   0  0
   21.3580    1.8930    0.0000 O   0  0
   23.5010    3.9550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 39  1  1
  3  5  1  0
  4  6  1  0
  5 37  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(22:0)
LMGP01050053

> <Source_Id>
HMDB10398
LMGP01050053

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17006

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   22.1450   -5.3410    0.0000 C   0  0
   21.4310   -5.7530    0.0000 C   0  0  1  0  0  0
   20.7160   -5.3410    0.0000 C   0  0
   22.8600   -5.7530    0.0000 O   0  0
   20.0020   -5.7530    0.0000 O   0  0
   23.5740   -5.3410    0.0000 P   0  0
   23.9870   -6.0550    0.0000 O   0  0
   23.1620   -4.6260    0.0000 O   0  5
   24.2890   -4.9280    0.0000 O   0  0
   25.0030   -5.3410    0.0000 C   0  0
   25.7180   -4.9280    0.0000 C   0  0
   26.4320   -5.3410    0.0000 N   0  3
   26.8450   -4.6260    0.0000 C   0  0
   27.1460   -5.7530    0.0000 C   0  0
   26.0200   -6.0550    0.0000 C   0  0
   12.8570  -10.7030    0.0000 C   0  0
   12.1430  -10.2910    0.0000 C   0  0
   12.1430   -9.4660    0.0000 C   0  0
   11.4280   -9.0530    0.0000 C   0  0
   11.4280   -8.2280    0.0000 C   0  0
   10.7140   -7.8160    0.0000 C   0  0
   10.7140   -6.9910    0.0000 C   0  0
    9.9990   -6.5780    0.0000 C   0  0
    9.9990   -5.7530    0.0000 C   0  0
   10.7140   -5.3410    0.0000 C   0  0
   11.4280   -5.7530    0.0000 C   0  0
   12.1430   -5.3410    0.0000 C   0  0
   12.8570   -5.7530    0.0000 C   0  0
   13.5720   -5.3410    0.0000 C   0  0
   14.2860   -5.7530    0.0000 C   0  0
   15.0000   -5.3410    0.0000 C   0  0
   15.7150   -5.7530    0.0000 C   0  0
   16.4300   -5.3410    0.0000 C   0  0
   17.1440   -5.7530    0.0000 C   0  0
   17.8580   -5.3410    0.0000 C   0  0
   18.5730   -5.7530    0.0000 C   0  0
   19.2870   -5.3410    0.0000 C   0  0
   19.2870   -4.5160    0.0000 O   0  0
   21.4310   -6.5780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 39  1  6
  3  5  1  0
  4  6  1  0
  5 37  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(22:1(13Z))

> <Source_Id>
HMDB10399

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(22:1(13Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17007

> <Molecular_Formula>
C30H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.410741

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   25.0980  -10.9950    0.0000 C   0  0
   24.3830  -11.4080    0.0000 C   0  0  1  0  0  0
   23.6690  -10.9950    0.0000 C   0  0
   25.8120  -11.4080    0.0000 O   0  0
   22.9540  -11.4080    0.0000 O   0  0
   24.3830  -12.2320    0.0000 O   0  0
   26.5270  -10.9950    0.0000 P   0  0
   26.9390  -11.7090    0.0000 O   0  0
   26.1140  -10.2800    0.0000 O   0  5
   27.2410  -10.5820    0.0000 O   0  0
   27.9560  -10.9950    0.0000 C   0  0
   28.6700  -10.5820    0.0000 C   0  0
   29.3850  -10.9950    0.0000 N   0  3
   29.7970  -10.2800    0.0000 C   0  0
   30.0990  -11.4080    0.0000 C   0  0
   28.9720  -11.7090    0.0000 C   0  0
   15.8100  -13.8820    0.0000 C   0  0
   15.0950  -13.4700    0.0000 C   0  0
   14.3810  -13.8820    0.0000 C   0  0
   13.6660  -13.4700    0.0000 C   0  0
   12.9520  -13.8820    0.0000 C   0  0
   12.2370  -13.4700    0.0000 C   0  0
   12.2370  -12.6450    0.0000 C   0  0
   12.9520  -12.2320    0.0000 C   0  0
   12.9520  -11.4080    0.0000 C   0  0
   13.6660  -10.9950    0.0000 C   0  0
   14.3810  -11.4080    0.0000 C   0  0
   15.0950  -10.9950    0.0000 C   0  0
   15.8100  -11.4080    0.0000 C   0  0
   16.5240  -10.9950    0.0000 C   0  0
   17.2390  -11.4080    0.0000 C   0  0
   17.9530  -10.9950    0.0000 C   0  0
   18.6680  -11.4080    0.0000 C   0  0
   19.3820  -10.9950    0.0000 C   0  0
   20.0960  -11.4080    0.0000 C   0  0
   20.8110  -10.9950    0.0000 C   0  0
   21.5250  -11.4080    0.0000 C   0  0
   22.2400  -10.9950    0.0000 C   0  0
   22.2400  -10.1700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(22:2(13Z,16Z))

> <Source_Id>
HMDB10400

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(22:2(13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17008

> <Molecular_Formula>
C30H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.395091

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   23.0380   -9.1980    0.0000 C   0  0
   22.3240   -9.6110    0.0000 C   0  0  1  0  0  0
   21.6100   -9.1980    0.0000 C   0  0
   23.7530   -9.6110    0.0000 O   0  0
   20.8950   -9.6110    0.0000 O   0  0
   22.3240  -10.4360    0.0000 O   0  0
   24.4670   -9.1980    0.0000 P   0  0
   24.8800   -9.9130    0.0000 O   0  0
   24.0550   -8.4840    0.0000 O   0  5
   25.1820   -8.7860    0.0000 O   0  0
   25.8960   -9.1980    0.0000 C   0  0
   26.6110   -8.7860    0.0000 C   0  0
   27.3250   -9.1980    0.0000 N   0  3
   27.7380   -8.4840    0.0000 C   0  0
   28.0400   -9.6110    0.0000 C   0  0
   26.9130   -9.9130    0.0000 C   0  0
   15.8940  -10.8480    0.0000 C   0  0
   16.6080  -10.4360    0.0000 C   0  0
   17.3230  -10.8480    0.0000 C   0  0
   17.3230  -11.6740    0.0000 C   0  0
   18.0370  -12.0860    0.0000 C   0  0
   18.0370  -12.9110    0.0000 C   0  0
   17.3230  -13.3240    0.0000 C   0  0
   16.6080  -12.9110    0.0000 C   0  0
   15.8940  -13.3240    0.0000 C   0  0
   15.1790  -12.9110    0.0000 C   0  0
   15.1790  -12.0860    0.0000 C   0  0
   14.4650  -11.6740    0.0000 C   0  0
   14.4650  -10.8480    0.0000 C   0  0
   15.1790  -10.4360    0.0000 C   0  0
   15.1790   -9.6110    0.0000 C   0  0
   15.8940   -9.1980    0.0000 C   0  0
   16.6080   -9.6110    0.0000 C   0  0
   17.3230   -9.1980    0.0000 C   0  0
   18.0370   -9.6110    0.0000 C   0  0
   18.7520   -9.1980    0.0000 C   0  0
   19.4660   -9.6110    0.0000 C   0  0
   20.1800   -9.1980    0.0000 C   0  0
   20.1800   -8.3740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10401

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17009

> <Molecular_Formula>
C30H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.363791

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   22.6610   -6.1680    0.0000 C   0  0
   21.9470   -5.7550    0.0000 C   0  0  1  0  0  0
   21.2320   -6.1680    0.0000 C   0  0
   23.3760   -5.7550    0.0000 O   0  0
   20.5180   -5.7550    0.0000 O   0  0
   21.9470   -4.9300    0.0000 O   0  0
   24.0900   -6.1680    0.0000 P   0  0
   24.5030   -5.4530    0.0000 O   0  0
   23.6780   -6.8820    0.0000 O   0  5
   24.8050   -6.5800    0.0000 O   0  0
   25.5190   -6.1680    0.0000 C   0  0
   26.2340   -6.5800    0.0000 C   0  0
   26.9480   -6.1680    0.0000 N   0  3
   27.3610   -6.8820    0.0000 C   0  0
   27.6630   -5.7550    0.0000 C   0  0
   26.5360   -5.4530    0.0000 C   0  0
   22.6610  -11.9420    0.0000 C   0  0
   22.6610  -11.1180    0.0000 C   0  0
   21.9470  -10.7050    0.0000 C   0  0
   21.9470   -9.8800    0.0000 C   0  0
   21.2320   -9.4680    0.0000 C   0  0
   21.2320   -8.6420    0.0000 C   0  0
   20.5180   -8.2300    0.0000 C   0  0
   19.8040   -8.6420    0.0000 C   0  0
   19.8040   -9.4680    0.0000 C   0  0
   19.0890   -9.8800    0.0000 C   0  0
   18.3740   -9.4680    0.0000 C   0  0
   17.6600   -9.8800    0.0000 C   0  0
   16.9460   -9.4680    0.0000 C   0  0
   16.9460   -8.6420    0.0000 C   0  0
   16.2310   -8.2300    0.0000 C   0  0
   16.2310   -7.4050    0.0000 C   0  0
   16.9460   -6.9920    0.0000 C   0  0
   16.9460   -6.1680    0.0000 C   0  0
   17.6600   -5.7550    0.0000 C   0  0
   18.3740   -6.1680    0.0000 C   0  0
   19.0890   -5.7550    0.0000 C   0  0
   19.8040   -6.1680    0.0000 C   0  0
   19.8040   -6.9920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10402

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17010

> <Molecular_Formula>
C30H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.348141

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   22.9150   -9.2600    0.0000 C   0  0
   22.2000   -9.6720    0.0000 C   0  0  1  0  0  0
   21.4860   -9.2600    0.0000 C   0  0
   23.6290   -9.6720    0.0000 O   0  0
   20.7710   -9.6720    0.0000 O   0  0
   22.2000  -10.4970    0.0000 O   0  0
   24.3440   -9.2600    0.0000 P   0  0
   24.7560   -9.9740    0.0000 O   0  0
   23.9310   -8.5450    0.0000 O   0  5
   25.0580   -8.8470    0.0000 O   0  0
   25.7730   -9.2600    0.0000 C   0  0
   26.4870   -8.8470    0.0000 C   0  0
   27.2020   -9.2600    0.0000 N   0  3
   27.6140   -8.5450    0.0000 C   0  0
   27.9160   -9.6720    0.0000 C   0  0
   26.7890   -9.9740    0.0000 C   0  0
   17.1990  -10.9100    0.0000 C   0  0
   17.9130  -10.4970    0.0000 C   0  0
   18.6280  -10.9100    0.0000 C   0  0
   18.6280  -11.7350    0.0000 C   0  0
   17.9130  -12.1470    0.0000 C   0  0
   17.9130  -12.9720    0.0000 C   0  0
   17.1990  -13.3850    0.0000 C   0  0
   16.4840  -12.9720    0.0000 C   0  0
   15.7700  -13.3850    0.0000 C   0  0
   15.0560  -12.9720    0.0000 C   0  0
   15.0560  -12.1470    0.0000 C   0  0
   14.3410  -11.7350    0.0000 C   0  0
   14.3410  -10.9100    0.0000 C   0  0
   15.0560  -10.4970    0.0000 C   0  0
   15.0560   -9.6720    0.0000 C   0  0
   15.7700   -9.2600    0.0000 C   0  0
   16.4840   -9.6720    0.0000 C   0  0
   17.1990   -9.2600    0.0000 C   0  0
   17.9130   -9.6720    0.0000 C   0  0
   18.6280   -9.2600    0.0000 C   0  0
   19.3420   -9.6720    0.0000 C   0  0
   20.0570   -9.2600    0.0000 C   0  0
   20.0570   -8.4350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10403

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17011

> <Molecular_Formula>
C30H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.348141

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   22.7850   -6.2490    0.0000 C   0  0
   22.0710   -5.8370    0.0000 C   0  0  1  0  0  0
   21.3560   -6.2490    0.0000 C   0  0
   23.5000   -5.8370    0.0000 O   0  0
   20.6420   -5.8370    0.0000 O   0  0
   22.0710   -5.0120    0.0000 O   0  0
   24.2140   -6.2490    0.0000 P   0  0
   24.6270   -5.5350    0.0000 O   0  0
   23.8020   -6.9640    0.0000 O   0  5
   24.9280   -6.6620    0.0000 O   0  0
   25.6430   -6.2490    0.0000 C   0  0
   26.3580   -6.6620    0.0000 C   0  0
   27.0720   -6.2490    0.0000 N   0  3
   27.4840   -6.9640    0.0000 C   0  0
   27.7860   -5.8370    0.0000 C   0  0
   26.6590   -5.5350    0.0000 C   0  0
   21.3560  -12.0240    0.0000 C   0  0
   21.3560  -11.1990    0.0000 C   0  0
   20.6420  -10.7870    0.0000 C   0  0
   20.6420   -9.9620    0.0000 C   0  0
   21.3560   -9.5490    0.0000 C   0  0
   21.3560   -8.7240    0.0000 C   0  0
   20.6420   -8.3120    0.0000 C   0  0
   19.9270   -8.7240    0.0000 C   0  0
   19.9270   -9.5490    0.0000 C   0  0
   19.2130   -9.9620    0.0000 C   0  0
   18.4980   -9.5490    0.0000 C   0  0
   17.7840   -9.9620    0.0000 C   0  0
   17.0690   -9.5490    0.0000 C   0  0
   17.0690   -8.7240    0.0000 C   0  0
   16.3550   -8.3120    0.0000 C   0  0
   16.3550   -7.4870    0.0000 C   0  0
   17.0690   -7.0740    0.0000 C   0  0
   17.0690   -6.2490    0.0000 C   0  0
   17.7840   -5.8370    0.0000 C   0  0
   18.4980   -6.2490    0.0000 C   0  0
   19.2130   -5.8370    0.0000 C   0  0
   19.9270   -6.2490    0.0000 C   0  0
   19.9270   -7.0740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 38  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP01050056

> <Source_Id>
HMDB10404
LMGP01050056

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17012

> <Molecular_Formula>
C30H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.332491

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   24.2320   -0.9990    0.0000 C   0  0
   23.5180   -0.5860    0.0000 C   0  0  1  0  0  0
   22.8040   -0.9990    0.0000 C   0  0
   24.9470   -0.5860    0.0000 O   0  0
   22.0890   -0.5860    0.0000 O   0  0
   25.6610   -0.9990    0.0000 P   0  0
   26.0740   -0.2840    0.0000 O   0  0
   25.2490   -1.7130    0.0000 O   0  5
   26.3760   -1.4110    0.0000 O   0  0
   27.0900   -0.9990    0.0000 C   0  0
   27.8050   -1.4110    0.0000 C   0  0
   28.5190   -0.9990    0.0000 N   0  3
   28.9320   -1.7130    0.0000 C   0  0
   29.2340   -0.5860    0.0000 C   0  0
   28.1070   -0.2840    0.0000 C   0  0
    4.9420   -0.5860    0.0000 C   0  0
    5.6560   -0.9990    0.0000 C   0  0
    6.3710   -0.5860    0.0000 C   0  0
    7.0850   -0.9990    0.0000 C   0  0
    7.8000   -0.5860    0.0000 C   0  0
    8.5140   -0.9990    0.0000 C   0  0
    9.2280   -0.5860    0.0000 C   0  0
    9.9430   -0.9990    0.0000 C   0  0
   10.6570   -0.5860    0.0000 C   0  0
   11.3720   -0.9990    0.0000 C   0  0
   12.0860   -0.5860    0.0000 C   0  0
   12.8010   -0.9990    0.0000 C   0  0
   13.5150   -0.5860    0.0000 C   0  0
   14.2300   -0.9990    0.0000 C   0  0
   14.9440   -0.5860    0.0000 C   0  0
   15.6590   -0.9990    0.0000 C   0  0
   16.3730   -0.5860    0.0000 C   0  0
   17.0880   -0.9990    0.0000 C   0  0
   17.8020   -0.5860    0.0000 C   0  0
   18.5170   -0.9990    0.0000 C   0  0
   19.2310   -0.5860    0.0000 C   0  0
   19.9460   -0.9990    0.0000 C   0  0
   20.6600   -0.5860    0.0000 C   0  0
   21.3740   -0.9990    0.0000 C   0  0
   21.3740   -1.8240    0.0000 O   0  0
   23.5180    0.2390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 41  1  1
  3  5  1  0
  4  6  1  0
  5 39  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(24:0)
LMGP01050057

> <Source_Id>
HMDB10405
LMGP01050057

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17013

> <Molecular_Formula>
C32H66NO7P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.457691

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   23.0140   -5.7310    0.0000 C   0  0
   22.3000   -6.1430    0.0000 C   0  0  1  0  0  0
   21.5850   -5.7310    0.0000 C   0  0
   23.7290   -6.1430    0.0000 O   0  0
   20.8710   -6.1430    0.0000 O   0  0
   24.4430   -5.7310    0.0000 P   0  0
   24.8560   -6.4450    0.0000 O   0  0
   24.0310   -5.0160    0.0000 O   0  5
   25.1580   -5.3180    0.0000 O   0  0
   25.8720   -5.7310    0.0000 C   0  0
   26.5870   -5.3180    0.0000 C   0  0
   27.3010   -5.7310    0.0000 N   0  3
   27.7140   -5.0160    0.0000 C   0  0
   28.0160   -6.1430    0.0000 C   0  0
   26.8880   -6.4450    0.0000 C   0  0
   12.2970  -11.0930    0.0000 C   0  0
   11.5830  -10.6810    0.0000 C   0  0
   11.5830   -9.8560    0.0000 C   0  0
   10.8680   -9.4430    0.0000 C   0  0
   10.8680   -8.6180    0.0000 C   0  0
   10.1540   -8.2060    0.0000 C   0  0
   10.1540   -7.3810    0.0000 C   0  0
    9.4390   -6.9680    0.0000 C   0  0
    9.4390   -6.1430    0.0000 C   0  0
   10.1540   -5.7310    0.0000 C   0  0
   10.8680   -6.1430    0.0000 C   0  0
   11.5830   -5.7310    0.0000 C   0  0
   12.2970   -6.1430    0.0000 C   0  0
   13.0120   -5.7310    0.0000 C   0  0
   13.7260   -6.1430    0.0000 C   0  0
   14.4410   -5.7310    0.0000 C   0  0
   15.1550   -6.1430    0.0000 C   0  0
   15.8700   -5.7310    0.0000 C   0  0
   16.5840   -6.1430    0.0000 C   0  0
   17.2980   -5.7310    0.0000 C   0  0
   18.0130   -6.1430    0.0000 C   0  0
   18.7270   -5.7310    0.0000 C   0  0
   19.4420   -6.1430    0.0000 C   0  0
   20.1560   -5.7310    0.0000 C   0  0
   20.1560   -4.9060    0.0000 O   0  0
   22.3000   -6.9680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 41  1  6
  3  5  1  0
  4  6  1  0
  5 39  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(24:1(15Z))

> <Source_Id>
HMDB10406

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPC(24:1(15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17014

> <Molecular_Formula>
C32H64NO7P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.442041

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   21.1040  -15.2840    0.0000 C   0  0
   21.1040  -14.4590    0.0000 C   0  0  1  0  0  0
   21.8180  -14.0470    0.0000 C   0  0
   20.3900  -15.6970    0.0000 O   0  0
   21.8180  -13.2220    0.0000 O   0  0
   20.3900  -14.0470    0.0000 O   0  0
   20.3900  -16.5220    0.0000 P   0  0
   19.5640  -16.5220    0.0000 O   0  0
   21.2140  -16.5220    0.0000 O   0  5
   20.3900  -17.3470    0.0000 O   0  0
   19.6750  -17.7590    0.0000 C   0  0
   19.6750  -18.5840    0.0000 C   0  0
   18.9610  -18.9970    0.0000 N   0  3
   18.5480  -18.2820    0.0000 C   0  0
   19.3730  -19.7110    0.0000 C   0  0
   18.2460  -19.4090    0.0000 C   0  0
   21.1040  -12.8090    0.0000 C   0  0
   21.1040  -11.9840    0.0000 C   0  0
   21.8180  -11.5720    0.0000 C   0  0
   22.5330  -11.9840    0.0000 C   0  0
   23.2470  -11.5720    0.0000 C   0  0
   23.9620  -11.9840    0.0000 C   0  0
   24.6760  -11.5720    0.0000 C   0  0
   25.3910  -11.9840    0.0000 C   0  0
   26.1050  -11.5720    0.0000 C   0  0
   26.8200  -11.9840    0.0000 C   0  0
   27.5340  -11.5720    0.0000 C   0  0
   28.2490  -11.9840    0.0000 C   0  0
   28.9630  -11.5720    0.0000 C   0  0
   29.6780  -11.9840    0.0000 C   0  0
   30.3920  -11.5720    0.0000 C   0  0
   31.1070  -11.9840    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 17  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(dm16:0)
LMGP01070006

> <Source_Id>
HMDB10407
LMGP01070006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(dm16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17015

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   24.3710   -6.1750    0.0000 C   0  0
   23.6560   -6.5880    0.0000 C   0  0  1  0  0  0
   22.9420   -6.1750    0.0000 C   0  0
   25.0850   -6.5880    0.0000 O   0  0
   22.2270   -6.5880    0.0000 O   0  0
   23.6560   -7.4130    0.0000 O   0  0
   25.8000   -6.1750    0.0000 P   0  0
   25.3870   -5.4610    0.0000 O   0  0
   26.2120   -6.8900    0.0000 O   0  5
   26.5140   -5.7630    0.0000 O   0  0
   27.2290   -6.1750    0.0000 C   0  0
   27.9430   -5.7630    0.0000 C   0  0
   28.6580   -6.1750    0.0000 N   0  3
   28.2450   -6.8900    0.0000 C   0  0
   29.0700   -5.4610    0.0000 C   0  0
   29.3720   -6.5880    0.0000 C   0  0
   21.5130   -6.1750    0.0000 C   0  0
   21.5130   -5.3500    0.0000 C   0  0
   22.2270   -4.9380    0.0000 C   0  0
   22.2270   -4.1130    0.0000 C   0  0
   22.9420   -3.7000    0.0000 C   0  0
   22.9420   -2.8750    0.0000 C   0  0
   23.6560   -2.4630    0.0000 C   0  0
   23.6560   -1.6380    0.0000 C   0  0
   24.3710   -1.2250    0.0000 C   0  0
   25.0850   -1.6380    0.0000 C   0  0
   25.0850   -2.4630    0.0000 C   0  0
   25.8000   -2.8750    0.0000 C   0  0
   26.5140   -2.4630    0.0000 C   0  0
   27.2290   -2.8750    0.0000 C   0  0
   27.9430   -2.4630    0.0000 C   0  0
   28.6580   -2.8750    0.0000 C   0  0
   29.3720   -2.4630    0.0000 C   0  0
   30.0870   -2.8750    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 17  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
LysoPC(dm18:1(9Z))
LMGP01050111

> <Source_Id>
HMDB10408
LMGP01050111

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(dm18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17016

> <Molecular_Formula>
C26H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.353226

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    9.0750   -4.6380    0.0000 C   0  0
    8.3610   -5.0500    0.0000 C   0  0
    8.3610   -5.8750    0.0000 C   0  0
    7.6460   -6.2880    0.0000 C   0  0
    7.6460   -7.1130    0.0000 C   0  0
    9.4880  -11.9520    0.0000 C   0  0
    8.7730  -11.5400    0.0000 C   0  0
   10.2020  -11.5400    0.0000 C   0  0
    6.9320   -7.5250    0.0000 C   0  0
    8.0590  -11.9520    0.0000 C   0  0
   10.9170  -11.9520    0.0000 C   0  0
    6.9320   -8.3500    0.0000 C   0  0
    7.3440  -11.5400    0.0000 C   0  0
   11.6310  -11.5400    0.0000 C   0  0
    6.2170   -8.7630    0.0000 C   0  0
    7.3440  -10.7150    0.0000 C   0  0
   12.3460  -11.9520    0.0000 C   0  0
    6.2170   -9.5880    0.0000 C   0  0
    6.6300  -10.3020    0.0000 C   0  0
   13.0600  -11.5400    0.0000 C   0  0
   13.0600  -10.7150    0.0000 O   0  0
   13.7750  -11.9520    0.0000 O   0  0
    5.8050  -10.3020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  9  1  0
  6  7  1  0
  6  8  2  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 19  1  0
 18 23  1  0
 19 23  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
11,12:EpETrE

> <Source_Id>
HMDB10409

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11,12:EpETrE

> <Canonical_Smiles>
CCCCC\C=C\CC1OC1C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
17017

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
   22.5070  -21.3450    0.0000 C   0  0
   23.2210  -20.9330    0.0000 C   0  0
   19.6490  -17.2200    0.0000 C   0  0
   18.9340  -17.6330    0.0000 C   0  0
   21.0780  -19.6950    0.0000 C   0  0
   20.3630  -17.6330    0.0000 C   0  0
   18.2200  -17.2200    0.0000 C   0  0
   21.7920  -20.1080    0.0000 C   0  0
   21.0780  -18.8700    0.0000 C   0  0
   20.3630  -15.9830    0.0000 C   0  0
   22.5070  -19.6950    0.0000 C   0  0
   21.0780  -17.2200    0.0000 C   0  0
   18.2200  -16.3950    0.0000 C   0  0
   21.7920  -18.4580    0.0000 C   0  0
   19.6490  -16.3950    0.0000 C   0  0
   21.0780  -16.3950    0.0000 C   0  0
   23.2210  -20.1080    0.0000 C   0  0
   21.7920  -17.6330    0.0000 C   0  0
   18.9340  -15.9830    0.0000 C   0  0
   21.7920  -15.9830    0.0000 C   0  0
   23.9360  -19.6950    0.0000 O   0  0
   22.5070  -17.2200    0.0000 O   0  0
   18.9340  -15.1580    0.0000 O   0  0
   21.7920  -15.1580    0.0000 O   0  0
   22.5070  -16.3950    0.0000 O   0  0
  1  2  1  0
  2 17  1  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 12  2  0
  7 13  2  0
  8 11  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 20 25  2  0
M  END
> <Synonyms>
RvE1

> <Source_Id>
HMDB10410

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
RvE1

> <Canonical_Smiles>
CCC(O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC(=O)O

> <MMDid>
17018

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   51.7940  -14.8000    0.0000 C   0  0
   51.0800  -15.2130    0.0000 C   0  0  1  0  0  0
   50.3650  -14.8000    0.0000 C   0  0
   52.5080  -15.2130    0.0000 O   0  0
   49.6510  -15.2130    0.0000 O   0  0
   51.0800  -16.0380    0.0000 O   0  0
   38.2190  -15.2130    0.0000 C   0  0
   38.9340  -14.8000    0.0000 C   0  0
   39.6480  -15.2130    0.0000 C   0  0
   40.3620  -14.8000    0.0000 C   0  0
   41.0770  -15.2130    0.0000 C   0  0
   41.7910  -14.8000    0.0000 C   0  0
   42.5060  -15.2130    0.0000 C   0  0
   43.2200  -14.8000    0.0000 C   0  0
   43.9350  -15.2130    0.0000 C   0  0
   44.6490  -14.8000    0.0000 C   0  0
   45.3640  -15.2130    0.0000 C   0  0
   46.0780  -14.8000    0.0000 C   0  0
   46.7930  -15.2130    0.0000 C   0  0
   47.5070  -14.8000    0.0000 C   0  0
   48.2220  -15.2130    0.0000 C   0  0
   48.9360  -14.8000    0.0000 C   0  0
   48.9360  -13.9750    0.0000 O   0  0
   56.0810  -24.7000    0.0000 C   0  0
   56.0810  -23.8750    0.0000 C   0  0
   55.3660  -23.4630    0.0000 C   0  0
   55.3660  -22.6380    0.0000 C   0  0
   54.6520  -22.2250    0.0000 C   0  0
   54.6520  -21.4000    0.0000 C   0  0
   53.9370  -20.9880    0.0000 C   0  0
   53.9370  -20.1630    0.0000 C   0  0
   53.2230  -19.7500    0.0000 C   0  0
   53.2230  -18.9250    0.0000 C   0  0
   52.5080  -18.5130    0.0000 C   0  0
   52.5080  -17.6880    0.0000 C   0  0
   51.7940  -17.2750    0.0000 C   0  0
   51.7940  -16.4500    0.0000 C   0  0
   52.5080  -16.0380    0.0000 O   0  0
   63.9400  -15.2130    0.0000 C   0  0
   63.2260  -14.8000    0.0000 C   0  0
   62.5110  -15.2130    0.0000 C   0  0
   61.7970  -14.8000    0.0000 C   0  0
   61.0820  -15.2130    0.0000 C   0  0
   60.3680  -14.8000    0.0000 C   0  0
   59.6530  -15.2130    0.0000 C   0  0
   58.9390  -14.8000    0.0000 C   0  0
   58.2240  -15.2130    0.0000 C   0  0
   57.5100  -14.8000    0.0000 C   0  0
   56.7950  -15.2130    0.0000 C   0  0
   56.0810  -14.8000    0.0000 C   0  0
   55.3660  -15.2130    0.0000 C   0  0
   54.6520  -14.8000    0.0000 C   0  0
   53.9370  -15.2130    0.0000 C   0  0
   53.2230  -14.8000    0.0000 C   0  0
   53.2230  -13.9750    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 54  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
TG(16:0/14:0/16:0)[iso3]

> <Source_Id>
HMDB10411

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/14:0/16:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17019

> <Molecular_Formula>
C49H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.70504

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   49.0980   -9.8090    0.0000 C   0  0
   49.0980  -10.6340    0.0000 C   0  0  1  0  0  0
   48.3840  -11.0460    0.0000 C   0  0
   48.3840   -9.3960    0.0000 O   0  0
   47.6690  -10.6340    0.0000 O   0  0
   49.8130  -11.0460    0.0000 O   0  0
   36.2380  -10.6340    0.0000 C   0  0
   36.9520  -11.0460    0.0000 C   0  0
   37.6670  -10.6340    0.0000 C   0  0
   38.3810  -11.0460    0.0000 C   0  0
   39.0960  -10.6340    0.0000 C   0  0
   39.8100  -11.0460    0.0000 C   0  0
   40.5240  -10.6340    0.0000 C   0  0
   41.2390  -11.0460    0.0000 C   0  0
   41.9530  -10.6340    0.0000 C   0  0
   42.6680  -11.0460    0.0000 C   0  0
   43.3820  -10.6340    0.0000 C   0  0
   44.0970  -11.0460    0.0000 C   0  0
   44.8110  -10.6340    0.0000 C   0  0
   45.5260  -11.0460    0.0000 C   0  0
   46.2400  -10.6340    0.0000 C   0  0
   46.9550  -11.0460    0.0000 C   0  0
   46.9550  -11.8710    0.0000 O   0  0
   59.8150  -11.0460    0.0000 C   0  0
   59.1010  -10.6340    0.0000 C   0  0
   58.3860  -11.0460    0.0000 C   0  0
   57.6720  -10.6340    0.0000 C   0  0
   56.9570  -11.0460    0.0000 C   0  0
   56.2430  -10.6340    0.0000 C   0  0
   55.5280  -11.0460    0.0000 C   0  0
   54.8140  -10.6340    0.0000 C   0  0
   54.0990  -11.0460    0.0000 C   0  0
   53.3850  -10.6340    0.0000 C   0  0
   52.6700  -11.0460    0.0000 C   0  0
   51.9560  -10.6340    0.0000 C   0  0
   51.2420  -11.0460    0.0000 C   0  0
   50.5270  -10.6340    0.0000 C   0  0
   50.5270   -9.8090    0.0000 O   0  0
   42.6680   -6.9210    0.0000 C   0  0
   42.6680   -6.0960    0.0000 C   0  0
   43.3820   -5.6840    0.0000 C   0  0
   43.3820   -4.8590    0.0000 C   0  0
   44.0970   -4.4460    0.0000 C   0  0
   44.0970   -3.6210    0.0000 C   0  0
   44.8110   -3.2090    0.0000 C   0  0
   45.5260   -3.6210    0.0000 C   0  0
   45.5260   -4.4460    0.0000 C   0  0
   46.2400   -4.8590    0.0000 C   0  0
   46.2400   -5.6840    0.0000 C   0  0
   46.9550   -6.0960    0.0000 C   0  0
   46.9550   -6.9210    0.0000 C   0  0
   47.6690   -7.3340    0.0000 C   0  0
   47.6690   -8.1590    0.0000 C   0  0
   48.3840   -8.5710    0.0000 C   0  0
   49.0980   -8.1590    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 54  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
TG(16:0/14:0/16:1(9Z))[iso6]

> <Source_Id>
HMDB10412

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/14:0/16:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17020

> <Molecular_Formula>
C49H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.68939

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   41.2320  -14.6940    0.0000 C   0  0
   40.5180  -15.1070    0.0000 C   0  0  1  0  0  0
   39.8030  -14.6940    0.0000 C   0  0
   41.9470  -15.1070    0.0000 O   0  0
   39.0890  -15.1070    0.0000 O   0  0
   40.5180  -15.9320    0.0000 O   0  0
   27.6570  -15.1070    0.0000 C   0  0
   28.3720  -14.6940    0.0000 C   0  0
   29.0860  -15.1070    0.0000 C   0  0
   29.8010  -14.6940    0.0000 C   0  0
   30.5150  -15.1070    0.0000 C   0  0
   31.2300  -14.6940    0.0000 C   0  0
   31.9440  -15.1070    0.0000 C   0  0
   32.6590  -14.6940    0.0000 C   0  0
   33.3730  -15.1070    0.0000 C   0  0
   34.0880  -14.6940    0.0000 C   0  0
   34.8020  -15.1070    0.0000 C   0  0
   35.5160  -14.6940    0.0000 C   0  0
   36.2310  -15.1070    0.0000 C   0  0
   36.9460  -14.6940    0.0000 C   0  0
   37.6600  -15.1070    0.0000 C   0  0
   38.3740  -14.6940    0.0000 C   0  0
   38.3740  -13.8690    0.0000 O   0  0
   45.5190  -24.5940    0.0000 C   0  0
   45.5190  -23.7690    0.0000 C   0  0
   44.8050  -23.3570    0.0000 C   0  0
   44.8050  -22.5320    0.0000 C   0  0
   44.0900  -22.1190    0.0000 C   0  0
   44.0900  -21.2940    0.0000 C   0  0
   43.3760  -20.8820    0.0000 C   0  0
   43.3760  -20.0570    0.0000 C   0  0
   42.6610  -19.6440    0.0000 C   0  0
   42.6610  -18.8190    0.0000 C   0  0
   41.9470  -18.4070    0.0000 C   0  0
   41.9470  -17.5820    0.0000 C   0  0
   41.2320  -17.1690    0.0000 C   0  0
   41.2320  -16.3440    0.0000 C   0  0
   41.9470  -15.9320    0.0000 O   0  0
   54.8070  -15.1070    0.0000 C   0  0
   54.0930  -14.6940    0.0000 C   0  0
   53.3780  -15.1070    0.0000 C   0  0
   52.6640  -14.6940    0.0000 C   0  0
   51.9490  -15.1070    0.0000 C   0  0
   51.2350  -14.6940    0.0000 C   0  0
   50.5200  -15.1070    0.0000 C   0  0
   49.8060  -14.6940    0.0000 C   0  0
   49.0920  -15.1070    0.0000 C   0  0
   48.3770  -14.6940    0.0000 C   0  0
   47.6620  -15.1070    0.0000 C   0  0
   46.9480  -14.6940    0.0000 C   0  0
   46.2340  -15.1070    0.0000 C   0  0
   45.5190  -14.6940    0.0000 C   0  0
   44.8050  -15.1070    0.0000 C   0  0
   44.0900  -14.6940    0.0000 C   0  0
   43.3760  -15.1070    0.0000 C   0  0
   42.6610  -14.6940    0.0000 C   0  0
   42.6610  -13.8690    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 56  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(16:0/14:0/18:0)[iso6]

> <Source_Id>
HMDB10413

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/14:0/18:0)[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17021

> <Molecular_Formula>
C51H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.73634

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.7500   -9.6160    0.0000 C   0  0
   48.7500  -10.4410    0.0000 C   0  0  1  0  0  0
   48.0350  -10.8530    0.0000 C   0  0
   48.0350   -9.2030    0.0000 O   0  0
   47.3210  -10.4410    0.0000 O   0  0
   49.4640  -10.8530    0.0000 O   0  0
   35.8890  -10.4410    0.0000 C   0  0
   36.6040  -10.8530    0.0000 C   0  0
   37.3180  -10.4410    0.0000 C   0  0
   38.0330  -10.8530    0.0000 C   0  0
   38.7470  -10.4410    0.0000 C   0  0
   39.4620  -10.8530    0.0000 C   0  0
   40.1760  -10.4410    0.0000 C   0  0
   40.8900  -10.8530    0.0000 C   0  0
   41.6050  -10.4410    0.0000 C   0  0
   42.3200  -10.8530    0.0000 C   0  0
   43.0340  -10.4410    0.0000 C   0  0
   43.7480  -10.8530    0.0000 C   0  0
   44.4630  -10.4410    0.0000 C   0  0
   45.1770  -10.8530    0.0000 C   0  0
   45.8920  -10.4410    0.0000 C   0  0
   46.6060  -10.8530    0.0000 C   0  0
   46.6060  -11.6780    0.0000 O   0  0
   59.4670  -10.8530    0.0000 C   0  0
   58.7520  -10.4410    0.0000 C   0  0
   58.0380  -10.8530    0.0000 C   0  0
   57.3230  -10.4410    0.0000 C   0  0
   56.6090  -10.8530    0.0000 C   0  0
   55.8940  -10.4410    0.0000 C   0  0
   55.1800  -10.8530    0.0000 C   0  0
   54.4660  -10.4410    0.0000 C   0  0
   53.7510  -10.8530    0.0000 C   0  0
   53.0360  -10.4410    0.0000 C   0  0
   52.3220  -10.8530    0.0000 C   0  0
   51.6080  -10.4410    0.0000 C   0  0
   50.8930  -10.8530    0.0000 C   0  0
   50.1790  -10.4410    0.0000 C   0  0
   50.1790   -9.6160    0.0000 O   0  0
   41.6050   -7.9660    0.0000 C   0  0
   41.6050   -7.1410    0.0000 C   0  0
   42.3200   -6.7280    0.0000 C   0  0
   42.3200   -5.9030    0.0000 C   0  0
   43.0340   -5.4910    0.0000 C   0  0
   43.0340   -4.6660    0.0000 C   0  0
   43.7480   -4.2530    0.0000 C   0  0
   43.7480   -3.4280    0.0000 C   0  0
   44.4630   -3.0160    0.0000 C   0  0
   45.1770   -3.4280    0.0000 C   0  0
   45.1770   -4.2530    0.0000 C   0  0
   45.8920   -4.6660    0.0000 C   0  0
   45.8920   -5.4910    0.0000 C   0  0
   46.6060   -5.9030    0.0000 C   0  0
   46.6060   -6.7280    0.0000 C   0  0
   47.3210   -7.1410    0.0000 C   0  0
   47.3210   -7.9660    0.0000 C   0  0
   48.0350   -8.3780    0.0000 C   0  0
   48.7500   -7.9660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 56  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(16:0/14:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB10414

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/14:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17022

> <Molecular_Formula>
C51H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.72069

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   48.8780   -9.5170    0.0000 C   0  0
   48.8780  -10.3420    0.0000 C   0  0  1  0  0  0
   48.1630  -10.7550    0.0000 C   0  0
   48.1630   -9.1050    0.0000 O   0  0
   47.4490  -10.3420    0.0000 O   0  0
   49.5920  -10.7550    0.0000 O   0  0
   36.0170  -10.3420    0.0000 C   0  0
   36.7320  -10.7550    0.0000 C   0  0
   37.4460  -10.3420    0.0000 C   0  0
   38.1610  -10.7550    0.0000 C   0  0
   38.8750  -10.3420    0.0000 C   0  0
   39.5900  -10.7550    0.0000 C   0  0
   40.3040  -10.3420    0.0000 C   0  0
   41.0180  -10.7550    0.0000 C   0  0
   41.7330  -10.3420    0.0000 C   0  0
   42.4480  -10.7550    0.0000 C   0  0
   43.1620  -10.3420    0.0000 C   0  0
   43.8760  -10.7550    0.0000 C   0  0
   44.5910  -10.3420    0.0000 C   0  0
   45.3050  -10.7550    0.0000 C   0  0
   46.0200  -10.3420    0.0000 C   0  0
   46.7340  -10.7550    0.0000 C   0  0
   46.7340  -11.5800    0.0000 O   0  0
   59.5950  -10.7550    0.0000 C   0  0
   58.8800  -10.3420    0.0000 C   0  0
   58.1660  -10.7550    0.0000 C   0  0
   57.4510  -10.3420    0.0000 C   0  0
   56.7370  -10.7550    0.0000 C   0  0
   56.0220  -10.3420    0.0000 C   0  0
   55.3080  -10.7550    0.0000 C   0  0
   54.5940  -10.3420    0.0000 C   0  0
   53.8790  -10.7550    0.0000 C   0  0
   53.1650  -10.3420    0.0000 C   0  0
   52.4500  -10.7550    0.0000 C   0  0
   51.7360  -10.3420    0.0000 C   0  0
   51.0210  -10.7550    0.0000 C   0  0
   50.3070  -10.3420    0.0000 C   0  0
   50.3070   -9.5170    0.0000 O   0  0
   43.8760   -6.6300    0.0000 C   0  0
   43.8760   -5.8050    0.0000 C   0  0
   43.1620   -5.3920    0.0000 C   0  0
   43.1620   -4.5670    0.0000 C   0  0
   42.4480   -4.1550    0.0000 C   0  0
   42.4480   -3.3300    0.0000 C   0  0
   43.1620   -2.9170    0.0000 C   0  0
   43.8760   -3.3300    0.0000 C   0  0
   44.5910   -2.9170    0.0000 C   0  0
   45.3050   -3.3300    0.0000 C   0  0
   45.3050   -4.1550    0.0000 C   0  0
   46.0200   -4.5670    0.0000 C   0  0
   46.0200   -5.3920    0.0000 C   0  0
   46.7340   -5.8050    0.0000 C   0  0
   46.7340   -6.6300    0.0000 C   0  0
   47.4490   -7.0420    0.0000 C   0  0
   47.4490   -7.8670    0.0000 C   0  0
   48.1630   -8.2800    0.0000 C   0  0
   48.8780   -7.8670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 56  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(16:0/14:0/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10415

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/14:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17023

> <Molecular_Formula>
C51H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.70504

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   49.0750   -9.6850    0.0000 C   0  0
   49.0750  -10.5100    0.0000 C   0  0  1  0  0  0
   48.3610  -10.9230    0.0000 C   0  0
   48.3610   -9.2730    0.0000 O   0  0
   47.6460  -10.5100    0.0000 O   0  0
   49.7900  -10.9230    0.0000 O   0  0
   36.2150  -10.5100    0.0000 C   0  0
   36.9290  -10.9230    0.0000 C   0  0
   37.6440  -10.5100    0.0000 C   0  0
   38.3580  -10.9230    0.0000 C   0  0
   39.0730  -10.5100    0.0000 C   0  0
   39.7870  -10.9230    0.0000 C   0  0
   40.5020  -10.5100    0.0000 C   0  0
   41.2160  -10.9230    0.0000 C   0  0
   41.9300  -10.5100    0.0000 C   0  0
   42.6450  -10.9230    0.0000 C   0  0
   43.3590  -10.5100    0.0000 C   0  0
   44.0740  -10.9230    0.0000 C   0  0
   44.7880  -10.5100    0.0000 C   0  0
   45.5030  -10.9230    0.0000 C   0  0
   46.2170  -10.5100    0.0000 C   0  0
   46.9320  -10.9230    0.0000 C   0  0
   46.9320  -11.7480    0.0000 O   0  0
   61.2210  -10.9230    0.0000 C   0  0
   60.5070  -10.5100    0.0000 C   0  0
   59.7920  -10.9230    0.0000 C   0  0
   59.0780  -10.5100    0.0000 C   0  0
   58.3630  -10.9230    0.0000 C   0  0
   57.6490  -10.5100    0.0000 C   0  0
   56.9340  -10.9230    0.0000 C   0  0
   56.2200  -10.5100    0.0000 C   0  0
   55.5050  -10.9230    0.0000 C   0  0
   54.7910  -10.5100    0.0000 C   0  0
   54.0760  -10.9230    0.0000 C   0  0
   53.3620  -10.5100    0.0000 C   0  0
   52.6480  -10.9230    0.0000 C   0  0
   51.9330  -10.5100    0.0000 C   0  0
   51.2190  -10.9230    0.0000 C   0  0
   50.5040  -10.5100    0.0000 C   0  0
   50.5040   -9.6850    0.0000 O   0  0
   41.9300   -5.5600    0.0000 C   0  0
   41.9300   -4.7350    0.0000 C   0  0
   42.6450   -4.3230    0.0000 C   0  0
   42.6450   -3.4980    0.0000 C   0  0
   43.3590   -3.0850    0.0000 C   0  0
   43.3590   -2.2600    0.0000 C   0  0
   44.0740   -1.8480    0.0000 C   0  0
   44.7880   -2.2600    0.0000 C   0  0
   44.7880   -3.0850    0.0000 C   0  0
   45.5030   -3.4980    0.0000 C   0  0
   45.5030   -4.3230    0.0000 C   0  0
   46.2170   -4.7350    0.0000 C   0  0
   46.2170   -5.5600    0.0000 C   0  0
   46.9320   -5.9730    0.0000 C   0  0
   46.9320   -6.7980    0.0000 C   0  0
   47.6460   -7.2100    0.0000 C   0  0
   47.6460   -8.0350    0.0000 C   0  0
   48.3610   -8.4480    0.0000 C   0  0
   49.0750   -8.0350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(16:0/16:0/18:1(11Z))[iso3]

> <Source_Id>
HMDB10416

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/18:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17024

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   48.9510   -9.7970    0.0000 C   0  0
   48.9510  -10.6220    0.0000 C   0  0  1  0  0  0
   48.2370  -11.0350    0.0000 C   0  0
   48.2370   -9.3850    0.0000 O   0  0
   47.5220  -10.6220    0.0000 O   0  0
   49.6660  -11.0350    0.0000 O   0  0
   36.0910  -10.6220    0.0000 C   0  0
   36.8050  -11.0350    0.0000 C   0  0
   37.5200  -10.6220    0.0000 C   0  0
   38.2340  -11.0350    0.0000 C   0  0
   38.9490  -10.6220    0.0000 C   0  0
   39.6630  -11.0350    0.0000 C   0  0
   40.3780  -10.6220    0.0000 C   0  0
   41.0920  -11.0350    0.0000 C   0  0
   41.8070  -10.6220    0.0000 C   0  0
   42.5210  -11.0350    0.0000 C   0  0
   43.2360  -10.6220    0.0000 C   0  0
   43.9500  -11.0350    0.0000 C   0  0
   44.6650  -10.6220    0.0000 C   0  0
   45.3790  -11.0350    0.0000 C   0  0
   46.0940  -10.6220    0.0000 C   0  0
   46.8080  -11.0350    0.0000 C   0  0
   46.8080  -11.8600    0.0000 O   0  0
   61.0970  -11.0350    0.0000 C   0  0
   60.3830  -10.6220    0.0000 C   0  0
   59.6680  -11.0350    0.0000 C   0  0
   58.9540  -10.6220    0.0000 C   0  0
   58.2400  -11.0350    0.0000 C   0  0
   57.5250  -10.6220    0.0000 C   0  0
   56.8110  -11.0350    0.0000 C   0  0
   56.0960  -10.6220    0.0000 C   0  0
   55.3820  -11.0350    0.0000 C   0  0
   54.6670  -10.6220    0.0000 C   0  0
   53.9530  -11.0350    0.0000 C   0  0
   53.2380  -10.6220    0.0000 C   0  0
   52.5240  -11.0350    0.0000 C   0  0
   51.8090  -10.6220    0.0000 C   0  0
   51.0950  -11.0350    0.0000 C   0  0
   50.3800  -10.6220    0.0000 C   0  0
   50.3800   -9.7970    0.0000 O   0  0
   42.5210   -6.9100    0.0000 C   0  0
   42.5210   -6.0850    0.0000 C   0  0
   41.8070   -5.6720    0.0000 C   0  0
   41.8070   -4.8470    0.0000 C   0  0
   42.5210   -4.4350    0.0000 C   0  0
   42.5210   -3.6100    0.0000 C   0  0
   43.2360   -3.1970    0.0000 C   0  0
   43.9500   -3.6100    0.0000 C   0  0
   44.6650   -3.1970    0.0000 C   0  0
   45.3790   -3.6100    0.0000 C   0  0
   45.3790   -4.4350    0.0000 C   0  0
   46.0940   -4.8470    0.0000 C   0  0
   46.0940   -5.6720    0.0000 C   0  0
   46.8080   -6.0850    0.0000 C   0  0
   46.8080   -6.9100    0.0000 C   0  0
   47.5220   -7.3220    0.0000 C   0  0
   47.5220   -8.1470    0.0000 C   0  0
   48.2370   -8.5600    0.0000 C   0  0
   48.9510   -8.1470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(16:0/16:0/18:3(9Z,12Z,15Z))[iso3]
LMGL03010054

> <Source_Id>
HMDB10417
LMGL03010054

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17025

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   18.3860   -3.3930    0.0000 C   0  0
   18.3860   -4.2180    0.0000 C   0  0  1  0  0  0
   17.6710   -4.6310    0.0000 C   0  0
   19.1000   -2.9810    0.0000 O   0  0
   16.9570   -4.2180    0.0000 O   0  0
   19.1000   -4.6310    0.0000 O   0  0
   30.5320   -4.6310    0.0000 C   0  0
   29.8170   -4.2180    0.0000 C   0  0
   29.1030   -4.6310    0.0000 C   0  0
   28.3880   -4.2180    0.0000 C   0  0
   27.6740   -4.6310    0.0000 C   0  0
   26.9590   -4.2180    0.0000 C   0  0
   26.2450   -4.6310    0.0000 C   0  0
   25.5300   -4.2180    0.0000 C   0  0
   24.8160   -4.6310    0.0000 C   0  0
   24.1020   -4.2180    0.0000 C   0  0
   23.3870   -4.6310    0.0000 C   0  0
   22.6730   -4.2180    0.0000 C   0  0
   21.9580   -4.6310    0.0000 C   0  0
   21.2440   -4.2180    0.0000 C   0  0
   20.5290   -4.6310    0.0000 C   0  0
   19.8150   -4.2180    0.0000 C   0  0
   19.8150   -3.3930    0.0000 O   0  0
    5.5250   -4.2180    0.0000 C   0  0
    6.2400   -4.6310    0.0000 C   0  0
    6.9540   -4.2180    0.0000 C   0  0
    7.6690   -4.6310    0.0000 C   0  0
    8.3830   -4.2180    0.0000 C   0  0
    9.0980   -4.6310    0.0000 C   0  0
    9.8120   -4.2180    0.0000 C   0  0
   10.5270   -4.6310    0.0000 C   0  0
   11.2410   -4.2180    0.0000 C   0  0
   11.9560   -4.6310    0.0000 C   0  0
   12.6700   -4.2180    0.0000 C   0  0
   13.3840   -4.6310    0.0000 C   0  0
   14.0990   -4.2180    0.0000 C   0  0
   14.8130   -4.6310    0.0000 C   0  0
   15.5280   -4.2180    0.0000 C   0  0
   16.2420   -4.6310    0.0000 C   0  0
   16.2420   -5.4560    0.0000 O   0  0
   23.3870    4.4440    0.0000 C   0  0
   22.6730    4.0320    0.0000 C   0  0
   22.6730    3.2070    0.0000 C   0  0
   21.9580    2.7940    0.0000 C   0  0
   21.2440    3.2070    0.0000 C   0  0
   20.5290    2.7940    0.0000 C   0  0
   19.8150    3.2070    0.0000 C   0  0
   19.8150    4.0320    0.0000 C   0  0
   19.1000    4.4440    0.0000 C   0  0
   18.3860    4.0320    0.0000 C   0  0
   18.3860    3.2070    0.0000 C   0  0
   17.6710    2.7940    0.0000 C   0  0
   17.6710    1.9690    0.0000 C   0  0
   18.3860    1.5570    0.0000 C   0  0
   19.1000    1.9690    0.0000 C   0  0
   19.8150    1.5570    0.0000 C   0  0
   19.8150    0.7320    0.0000 C   0  0
   20.5290    0.3190    0.0000 C   0  0
   20.5290   -0.5060    0.0000 C   0  0
   19.8150   -0.9180    0.0000 C   0  0
   19.8150   -1.7430    0.0000 C   0  0
   19.1000   -2.1560    0.0000 C   0  0
   18.3860   -1.7430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 39  1  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03010526

> <Source_Id>
HMDB10418
LMGL03010526

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17026

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   46.4540   -1.3420    0.0000 C   0  0
   45.7390   -0.9300    0.0000 C   0  0  1  0  0  0
   45.7390   -0.1050    0.0000 C   0  0
   47.1680   -0.9300    0.0000 O   0  0
   45.0250    0.3080    0.0000 O   0  0
   45.0250   -1.3420    0.0000 O   0  0
   39.3090    2.7830    0.0000 C   0  0
   39.3090    3.6080    0.0000 C   0  0
   40.0240    4.0200    0.0000 C   0  0
   40.0240    4.8450    0.0000 C   0  0
   40.7380    5.2580    0.0000 C   0  0
   40.7380    6.0830    0.0000 C   0  0
   41.4520    6.4950    0.0000 C   0  0
   42.1670    6.0830    0.0000 C   0  0
   42.1670    5.2580    0.0000 C   0  0
   42.8810    4.8450    0.0000 C   0  0
   42.8810    4.0200    0.0000 C   0  0
   43.5960    3.6080    0.0000 C   0  0
   43.5960    2.7830    0.0000 C   0  0
   44.3100    2.3700    0.0000 C   0  0
   44.3100    1.5450    0.0000 C   0  0
   45.0250    1.1330    0.0000 C   0  0
   45.7390    1.5450    0.0000 O   0  0
   35.0220   -1.3420    0.0000 C   0  0
   35.7370   -0.9300    0.0000 C   0  0
   36.4510   -1.3420    0.0000 C   0  0
   37.1660   -0.9300    0.0000 C   0  0
   37.8800   -1.3420    0.0000 C   0  0
   38.5940   -0.9300    0.0000 C   0  0
   39.3090   -1.3420    0.0000 C   0  0
   40.0240   -0.9300    0.0000 C   0  0
   40.7380   -1.3420    0.0000 C   0  0
   41.4520   -0.9300    0.0000 C   0  0
   42.1670   -1.3420    0.0000 C   0  0
   42.8810   -0.9300    0.0000 C   0  0
   43.5960   -1.3420    0.0000 C   0  0
   44.3100   -0.9300    0.0000 C   0  0
   44.3100   -0.1050    0.0000 O   0  0
   52.1700    2.7830    0.0000 C   0  0
   52.8840    2.3700    0.0000 C   0  0
   52.8840    1.5450    0.0000 C   0  0
   53.5980    1.1330    0.0000 C   0  0
   53.5980    0.3080    0.0000 C   0  0
   54.3130   -0.1050    0.0000 C   0  0
   54.3130   -0.9300    0.0000 C   0  0
   53.5980   -1.3420    0.0000 C   0  0
   52.8840   -0.9300    0.0000 C   0  0
   52.1700   -1.3420    0.0000 C   0  0
   51.4550   -0.9300    0.0000 C   0  0
   50.7400   -1.3420    0.0000 C   0  0
   50.0260   -0.9300    0.0000 C   0  0
   49.3120   -1.3420    0.0000 C   0  0
   48.5970   -0.9300    0.0000 C   0  0
   47.8830   -1.3420    0.0000 C   0  0
   47.8830   -2.1670    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 54  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/14:0/16:1(9Z))[iso3]

> <Source_Id>
HMDB10419

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/14:0/16:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17027

> <Molecular_Formula>
C49H90O6

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.67374

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   46.7120   -1.0900    0.0000 C   0  0
   45.9980   -0.6780    0.0000 C   0  0  1  0  0  0
   45.9980    0.1470    0.0000 C   0  0
   47.4270   -0.6780    0.0000 O   0  0
   45.2840    0.5600    0.0000 O   0  0
   45.2840   -1.0900    0.0000 O   0  0
   39.5680    3.0350    0.0000 C   0  0
   39.5680    3.8600    0.0000 C   0  0
   40.2820    4.2720    0.0000 C   0  0
   40.2820    5.0970    0.0000 C   0  0
   40.9970    5.5100    0.0000 C   0  0
   40.9970    6.3350    0.0000 C   0  0
   41.7110    6.7470    0.0000 C   0  0
   42.4260    6.3350    0.0000 C   0  0
   42.4260    5.5100    0.0000 C   0  0
   43.1400    5.0970    0.0000 C   0  0
   43.1400    4.2720    0.0000 C   0  0
   43.8540    3.8600    0.0000 C   0  0
   43.8540    3.0350    0.0000 C   0  0
   44.5690    2.6220    0.0000 C   0  0
   44.5690    1.7970    0.0000 C   0  0
   45.2840    1.3850    0.0000 C   0  0
   45.9980    1.7970    0.0000 O   0  0
   35.2810   -1.0900    0.0000 C   0  0
   35.9950   -0.6780    0.0000 C   0  0
   36.7100   -1.0900    0.0000 C   0  0
   37.4240   -0.6780    0.0000 C   0  0
   38.1390   -1.0900    0.0000 C   0  0
   38.8530   -0.6780    0.0000 C   0  0
   39.5680   -1.0900    0.0000 C   0  0
   40.2820   -0.6780    0.0000 C   0  0
   40.9970   -1.0900    0.0000 C   0  0
   41.7110   -0.6780    0.0000 C   0  0
   42.4260   -1.0900    0.0000 C   0  0
   43.1400   -0.6780    0.0000 C   0  0
   43.8540   -1.0900    0.0000 C   0  0
   44.5690   -0.6780    0.0000 C   0  0
   44.5690    0.1470    0.0000 O   0  0
   53.8570    3.0350    0.0000 C   0  0
   54.5720    2.6220    0.0000 C   0  0
   54.5720    1.7970    0.0000 C   0  0
   55.2860    1.3850    0.0000 C   0  0
   55.2860    0.5600    0.0000 C   0  0
   56.0000    0.1470    0.0000 C   0  0
   56.0000   -0.6780    0.0000 C   0  0
   55.2860   -1.0900    0.0000 C   0  0
   54.5720   -0.6780    0.0000 C   0  0
   53.8570   -1.0900    0.0000 C   0  0
   53.1430   -0.6780    0.0000 C   0  0
   52.4280   -1.0900    0.0000 C   0  0
   51.7140   -0.6780    0.0000 C   0  0
   50.9990   -1.0900    0.0000 C   0  0
   50.2850   -0.6780    0.0000 C   0  0
   49.5700   -1.0900    0.0000 C   0  0
   48.8560   -0.6780    0.0000 C   0  0
   48.1410   -1.0900    0.0000 C   0  0
   48.1410   -1.9150    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 56  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/14:0/18:1(11Z))[iso6]

> <Source_Id>
HMDB10420

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/14:0/18:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17028

> <Molecular_Formula>
C51H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.70504

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   32.2690   -0.8120    0.0000 C   0  0
   31.5550   -0.4000    0.0000 C   0  0  1  0  0  0
   31.5550    0.4250    0.0000 C   0  0
   32.9840   -0.4000    0.0000 O   0  0
   30.8400    0.8380    0.0000 O   0  0
   30.8400   -0.8120    0.0000 O   0  0
   25.1250    3.3130    0.0000 C   0  0
   25.1250    4.1380    0.0000 C   0  0
   25.8390    4.5500    0.0000 C   0  0
   25.8390    5.3750    0.0000 C   0  0
   26.5540    5.7880    0.0000 C   0  0
   26.5540    6.6130    0.0000 C   0  0
   27.2680    7.0250    0.0000 C   0  0
   27.9820    6.6130    0.0000 C   0  0
   27.9820    5.7880    0.0000 C   0  0
   28.6970    5.3750    0.0000 C   0  0
   28.6970    4.5500    0.0000 C   0  0
   29.4120    4.1380    0.0000 C   0  0
   29.4120    3.3130    0.0000 C   0  0
   30.1260    2.9000    0.0000 C   0  0
   30.1260    2.0750    0.0000 C   0  0
   30.8400    1.6630    0.0000 C   0  0
   31.5550    2.0750    0.0000 O   0  0
   20.8380   -0.8120    0.0000 C   0  0
   21.5520   -0.4000    0.0000 C   0  0
   22.2670   -0.8120    0.0000 C   0  0
   22.9810   -0.4000    0.0000 C   0  0
   23.6960   -0.8120    0.0000 C   0  0
   24.4100   -0.4000    0.0000 C   0  0
   25.1250   -0.8120    0.0000 C   0  0
   25.8390   -0.4000    0.0000 C   0  0
   26.5540   -0.8120    0.0000 C   0  0
   27.2680   -0.4000    0.0000 C   0  0
   27.9820   -0.8120    0.0000 C   0  0
   28.6970   -0.4000    0.0000 C   0  0
   29.4120   -0.8120    0.0000 C   0  0
   30.1260   -0.4000    0.0000 C   0  0
   30.1260    0.4250    0.0000 O   0  0
   37.2710    4.5500    0.0000 C   0  0
   37.9850    4.1380    0.0000 C   0  0
   37.9850    3.3130    0.0000 C   0  0
   38.7000    2.9000    0.0000 C   0  0
   38.7000    2.0750    0.0000 C   0  0
   39.4140    1.6630    0.0000 C   0  0
   39.4140    0.8380    0.0000 C   0  0
   40.1280    0.4250    0.0000 C   0  0
   40.1280   -0.4000    0.0000 C   0  0
   39.4140   -0.8120    0.0000 C   0  0
   38.7000   -0.4000    0.0000 C   0  0
   37.9850   -0.8120    0.0000 C   0  0
   37.2710   -0.4000    0.0000 C   0  0
   36.5560   -0.8120    0.0000 C   0  0
   35.8420   -0.4000    0.0000 C   0  0
   35.1270   -0.8120    0.0000 C   0  0
   34.4130   -0.4000    0.0000 C   0  0
   33.6980   -0.8120    0.0000 C   0  0
   33.6980   -1.6370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 56  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/14:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB10421

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/14:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17029

> <Molecular_Formula>
C51H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.70504

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   46.5420   -1.1390    0.0000 C   0  0
   45.8270   -0.7270    0.0000 C   0  0  1  0  0  0
   45.8270    0.0980    0.0000 C   0  0
   47.2560   -0.7270    0.0000 O   0  0
   45.1130    0.5110    0.0000 O   0  0
   45.1130   -1.1390    0.0000 O   0  0
   39.3970    2.9860    0.0000 C   0  0
   39.3970    3.8110    0.0000 C   0  0
   40.1120    4.2230    0.0000 C   0  0
   40.1120    5.0480    0.0000 C   0  0
   40.8260    5.4610    0.0000 C   0  0
   40.8260    6.2860    0.0000 C   0  0
   41.5400    6.6980    0.0000 C   0  0
   42.2550    6.2860    0.0000 C   0  0
   42.2550    5.4610    0.0000 C   0  0
   42.9690    5.0480    0.0000 C   0  0
   42.9690    4.2230    0.0000 C   0  0
   43.6840    3.8110    0.0000 C   0  0
   43.6840    2.9860    0.0000 C   0  0
   44.3980    2.5730    0.0000 C   0  0
   44.3980    1.7480    0.0000 C   0  0
   45.1130    1.3360    0.0000 C   0  0
   45.8270    1.7480    0.0000 O   0  0
   35.1100   -1.1390    0.0000 C   0  0
   35.8250   -0.7270    0.0000 C   0  0
   36.5390   -1.1390    0.0000 C   0  0
   37.2540   -0.7270    0.0000 C   0  0
   37.9680   -1.1390    0.0000 C   0  0
   38.6820   -0.7270    0.0000 C   0  0
   39.3970   -1.1390    0.0000 C   0  0
   40.1120   -0.7270    0.0000 C   0  0
   40.8260   -1.1390    0.0000 C   0  0
   41.5400   -0.7270    0.0000 C   0  0
   42.2550   -1.1390    0.0000 C   0  0
   42.9690   -0.7270    0.0000 C   0  0
   43.6840   -1.1390    0.0000 C   0  0
   44.3980   -0.7270    0.0000 C   0  0
   44.3980    0.0980    0.0000 O   0  0
   51.5430    1.7480    0.0000 C   0  0
   52.2580    1.3360    0.0000 C   0  0
   52.9720    1.7480    0.0000 C   0  0
   53.6860    1.3360    0.0000 C   0  0
   54.4010    1.7480    0.0000 C   0  0
   55.1150    1.3360    0.0000 C   0  0
   55.1150    0.5110    0.0000 C   0  0
   54.4010    0.0980    0.0000 C   0  0
   54.4010   -0.7270    0.0000 C   0  0
   53.6860   -1.1390    0.0000 C   0  0
   52.9720   -0.7270    0.0000 C   0  0
   52.2580   -1.1390    0.0000 C   0  0
   51.5430   -0.7270    0.0000 C   0  0
   50.8280   -1.1390    0.0000 C   0  0
   50.1140   -0.7270    0.0000 C   0  0
   49.4000   -1.1390    0.0000 C   0  0
   48.6850   -0.7270    0.0000 C   0  0
   47.9710   -1.1390    0.0000 C   0  0
   47.9710   -1.9640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 56  1  0
  5 22  1  0
  6 37  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10422

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/14:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17030

> <Molecular_Formula>
C51H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.68939

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.4370   -0.2930    0.0000 C   0  0
   34.7230    0.1200    0.0000 C   0  0  1  0  0  0
   34.7230    0.9450    0.0000 C   0  0
   36.1520    0.1200    0.0000 O   0  0
   34.0080    1.3570    0.0000 O   0  0
   34.0080   -0.2930    0.0000 O   0  0
   28.2930    3.8320    0.0000 C   0  0
   28.2930    4.6570    0.0000 C   0  0
   29.0070    5.0700    0.0000 C   0  0
   29.0070    5.8950    0.0000 C   0  0
   29.7220    6.3070    0.0000 C   0  0
   29.7220    7.1320    0.0000 C   0  0
   30.4360    7.5450    0.0000 C   0  0
   31.1500    7.1320    0.0000 C   0  0
   31.1500    6.3070    0.0000 C   0  0
   31.8650    5.8950    0.0000 C   0  0
   31.8650    5.0700    0.0000 C   0  0
   32.5800    4.6570    0.0000 C   0  0
   32.5800    3.8320    0.0000 C   0  0
   33.2940    3.4200    0.0000 C   0  0
   33.2940    2.5950    0.0000 C   0  0
   34.0080    2.1820    0.0000 C   0  0
   34.7230    2.5950    0.0000 O   0  0
   22.5770   -0.2930    0.0000 C   0  0
   23.2910    0.1200    0.0000 C   0  0
   24.0060   -0.2930    0.0000 C   0  0
   24.7200    0.1200    0.0000 C   0  0
   25.4350   -0.2930    0.0000 C   0  0
   26.1490    0.1200    0.0000 C   0  0
   26.8640   -0.2930    0.0000 C   0  0
   27.5780    0.1200    0.0000 C   0  0
   28.2930   -0.2930    0.0000 C   0  0
   29.0070    0.1200    0.0000 C   0  0
   29.7220   -0.2930    0.0000 C   0  0
   30.4360    0.1200    0.0000 C   0  0
   31.1500   -0.2930    0.0000 C   0  0
   31.8650    0.1200    0.0000 C   0  0
   32.5800   -0.2930    0.0000 C   0  0
   33.2940    0.1200    0.0000 C   0  0
   33.2940    0.9450    0.0000 O   0  0
   42.5820    3.8320    0.0000 C   0  0
   43.2960    3.4200    0.0000 C   0  0
   43.2960    2.5950    0.0000 C   0  0
   44.0110    2.1820    0.0000 C   0  0
   44.0110    1.3570    0.0000 C   0  0
   44.7260    0.9450    0.0000 C   0  0
   44.7260    0.1200    0.0000 C   0  0
   44.0110   -0.2930    0.0000 C   0  0
   43.2960    0.1200    0.0000 C   0  0
   42.5820   -0.2930    0.0000 C   0  0
   41.8680    0.1200    0.0000 C   0  0
   41.1530   -0.2930    0.0000 C   0  0
   40.4390    0.1200    0.0000 C   0  0
   39.7240   -0.2930    0.0000 C   0  0
   39.0100    0.1200    0.0000 C   0  0
   38.2950   -0.2930    0.0000 C   0  0
   37.5810    0.1200    0.0000 C   0  0
   36.8660   -0.2930    0.0000 C   0  0
   36.8660   -1.1180    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:0/18:1(11Z))[iso6]

> <Source_Id>
HMDB10423

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:0/18:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17031

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.2720   -0.2380    0.0000 C   0  0
   34.5580    0.1740    0.0000 C   0  0  1  0  0  0
   34.5580    0.9990    0.0000 C   0  0
   35.9870    0.1740    0.0000 O   0  0
   33.8430    1.4120    0.0000 O   0  0
   33.8430   -0.2380    0.0000 O   0  0
   28.1280    3.8870    0.0000 C   0  0
   28.1280    4.7120    0.0000 C   0  0
   28.8420    5.1240    0.0000 C   0  0
   28.8420    5.9490    0.0000 C   0  0
   29.5570    6.3620    0.0000 C   0  0
   29.5570    7.1870    0.0000 C   0  0
   30.2710    7.5990    0.0000 C   0  0
   30.9860    7.1870    0.0000 C   0  0
   30.9860    6.3620    0.0000 C   0  0
   31.7000    5.9490    0.0000 C   0  0
   31.7000    5.1240    0.0000 C   0  0
   32.4140    4.7120    0.0000 C   0  0
   32.4140    3.8870    0.0000 C   0  0
   33.1290    3.4740    0.0000 C   0  0
   33.1290    2.6490    0.0000 C   0  0
   33.8430    2.2370    0.0000 C   0  0
   34.5580    2.6490    0.0000 O   0  0
   22.4120   -0.2380    0.0000 C   0  0
   23.1260    0.1740    0.0000 C   0  0
   23.8410   -0.2380    0.0000 C   0  0
   24.5550    0.1740    0.0000 C   0  0
   25.2700   -0.2380    0.0000 C   0  0
   25.9840    0.1740    0.0000 C   0  0
   26.6990   -0.2380    0.0000 C   0  0
   27.4130    0.1740    0.0000 C   0  0
   28.1280   -0.2380    0.0000 C   0  0
   28.8420    0.1740    0.0000 C   0  0
   29.5570   -0.2380    0.0000 C   0  0
   30.2710    0.1740    0.0000 C   0  0
   30.9860   -0.2380    0.0000 C   0  0
   31.7000    0.1740    0.0000 C   0  0
   32.4140   -0.2380    0.0000 C   0  0
   33.1290    0.1740    0.0000 C   0  0
   33.1290    0.9990    0.0000 O   0  0
   40.9880    3.8870    0.0000 C   0  0
   41.7030    3.4740    0.0000 C   0  0
   42.4170    3.8870    0.0000 C   0  0
   43.1320    3.4740    0.0000 C   0  0
   43.1320    2.6490    0.0000 C   0  0
   43.8460    2.2370    0.0000 C   0  0
   43.8460    1.4120    0.0000 C   0  0
   43.1320    0.9990    0.0000 C   0  0
   43.1320    0.1740    0.0000 C   0  0
   42.4170   -0.2380    0.0000 C   0  0
   41.7030    0.1740    0.0000 C   0  0
   40.9880   -0.2380    0.0000 C   0  0
   40.2740    0.1740    0.0000 C   0  0
   39.5590   -0.2380    0.0000 C   0  0
   38.8450    0.1740    0.0000 C   0  0
   38.1300   -0.2380    0.0000 C   0  0
   37.4160    0.1740    0.0000 C   0  0
   36.7010   -0.2380    0.0000 C   0  0
   36.7010   -1.0630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 22  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10424

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17032

> <Molecular_Formula>
C53H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   19.4880   -1.3370    0.0000 C   0  0
   18.7730   -1.7490    0.0000 C   0  0  1  0  0  0
   18.7730   -2.5740    0.0000 C   0  0
   20.2020   -1.7490    0.0000 O   0  0
   19.4880   -2.9870    0.0000 O   0  0
   18.0580   -1.3370    0.0000 O   0  0
   25.2030   -5.4620    0.0000 C   0  0
   25.2030   -6.2870    0.0000 C   0  0
   24.4890   -6.6990    0.0000 C   0  0
   24.4890   -7.5240    0.0000 C   0  0
   23.7740   -7.9370    0.0000 C   0  0
   23.7740   -8.7620    0.0000 C   0  0
   23.0600   -9.1740    0.0000 C   0  0
   22.3450   -8.7620    0.0000 C   0  0
   22.3450   -7.9370    0.0000 C   0  0
   21.6310   -7.5240    0.0000 C   0  0
   21.6310   -6.6990    0.0000 C   0  0
   20.9160   -6.2870    0.0000 C   0  0
   20.9160   -5.4620    0.0000 C   0  0
   20.2020   -5.0490    0.0000 C   0  0
   20.2020   -4.2240    0.0000 C   0  0
   19.4880   -3.8120    0.0000 C   0  0
   18.7730   -4.2240    0.0000 O   0  0
   23.7740   -0.5120    0.0000 C   0  0
   24.4890   -0.0990    0.0000 C   0  0
   25.2030   -0.5120    0.0000 C   0  0
   25.9180   -0.0990    0.0000 C   0  0
   26.6320   -0.5120    0.0000 C   0  0
   27.3470   -0.0990    0.0000 C   0  0
   28.0610   -0.5120    0.0000 C   0  0
   28.0610   -1.3370    0.0000 C   0  0
   27.3470   -1.7490    0.0000 C   0  0
   26.6320   -1.3370    0.0000 C   0  0
   25.9180   -1.7490    0.0000 C   0  0
   25.2030   -1.3370    0.0000 C   0  0
   24.4890   -1.7490    0.0000 C   0  0
   23.7740   -1.3370    0.0000 C   0  0
   23.0600   -1.7490    0.0000 C   0  0
   22.3450   -1.3370    0.0000 C   0  0
   21.6310   -1.7490    0.0000 C   0  0
   20.9160   -1.3370    0.0000 C   0  0
   20.9160   -0.5120    0.0000 O   0  0
    5.1980   -1.3370    0.0000 C   0  0
    5.9120   -1.7490    0.0000 C   0  0
    6.6270   -1.3370    0.0000 C   0  0
    7.3420   -1.7490    0.0000 C   0  0
    8.0560   -1.3370    0.0000 C   0  0
    8.7700   -1.7490    0.0000 C   0  0
    9.4850   -1.3370    0.0000 C   0  0
   10.1990   -1.7490    0.0000 C   0  0
   10.9140   -1.3370    0.0000 C   0  0
   11.6280   -1.7490    0.0000 C   0  0
   12.3430   -1.3370    0.0000 C   0  0
   13.0570   -1.7490    0.0000 C   0  0
   13.7720   -1.3370    0.0000 C   0  0
   14.4860   -1.7490    0.0000 C   0  0
   15.2010   -1.3370    0.0000 C   0  0
   15.9150   -1.7490    0.0000 C   0  0
   16.6300   -1.3370    0.0000 C   0  0
   17.3440   -1.7490    0.0000 C   0  0
   17.3440   -2.5740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 41  1  0
  5 22  1  0
  6 60  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(16:1(9Z)/18:0/18:1(11Z))[iso6]

> <Source_Id>
HMDB10425

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(16:1(9Z)/18:0/18:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17033

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   40.1890  -12.7910    0.0000 C   0  0
   40.1890  -13.6160    0.0000 C   0  0  1  0  0  0
   39.4740  -14.0290    0.0000 C   0  0
   39.4740  -12.3790    0.0000 O   0  0
   38.7600  -13.6160    0.0000 O   0  0
   40.9030  -14.0290    0.0000 O   0  0
   25.8990  -13.6160    0.0000 C   0  0
   26.6140  -14.0290    0.0000 C   0  0
   27.3280  -13.6160    0.0000 C   0  0
   28.0430  -14.0290    0.0000 C   0  0
   28.7570  -13.6160    0.0000 C   0  0
   29.4720  -14.0290    0.0000 C   0  0
   30.1860  -13.6160    0.0000 C   0  0
   30.9000  -14.0290    0.0000 C   0  0
   31.6150  -13.6160    0.0000 C   0  0
   32.3290  -14.0290    0.0000 C   0  0
   33.0440  -13.6160    0.0000 C   0  0
   33.7580  -14.0290    0.0000 C   0  0
   34.4730  -13.6160    0.0000 C   0  0
   35.1870  -14.0290    0.0000 C   0  0
   35.9020  -13.6160    0.0000 C   0  0
   36.6160  -14.0290    0.0000 C   0  0
   37.3310  -13.6160    0.0000 C   0  0
   38.0450  -14.0290    0.0000 C   0  0
   38.0450  -14.8540    0.0000 O   0  0
   50.9060  -14.0290    0.0000 C   0  0
   50.1910  -13.6160    0.0000 C   0  0
   49.4770  -14.0290    0.0000 C   0  0
   48.7620  -13.6160    0.0000 C   0  0
   48.0480  -14.0290    0.0000 C   0  0
   47.3330  -13.6160    0.0000 C   0  0
   46.6190  -14.0290    0.0000 C   0  0
   45.9040  -13.6160    0.0000 C   0  0
   45.1900  -14.0290    0.0000 C   0  0
   44.4750  -13.6160    0.0000 C   0  0
   43.7610  -14.0290    0.0000 C   0  0
   43.0460  -13.6160    0.0000 C   0  0
   42.3320  -14.0290    0.0000 C   0  0
   41.6180  -13.6160    0.0000 C   0  0
   41.6180  -12.7910    0.0000 O   0  0
   33.7580   -9.9040    0.0000 C   0  0
   33.7580   -9.0790    0.0000 C   0  0
   34.4730   -8.6660    0.0000 C   0  0
   34.4730   -7.8410    0.0000 C   0  0
   35.1870   -7.4290    0.0000 C   0  0
   35.1870   -6.6040    0.0000 C   0  0
   35.9020   -6.1910    0.0000 C   0  0
   36.6160   -6.6040    0.0000 C   0  0
   36.6160   -7.4290    0.0000 C   0  0
   37.3310   -7.8410    0.0000 C   0  0
   37.3310   -8.6660    0.0000 C   0  0
   38.0450   -9.0790    0.0000 C   0  0
   38.0450   -9.9040    0.0000 C   0  0
   38.7600  -10.3160    0.0000 C   0  0
   38.7600  -11.1410    0.0000 C   0  0
   39.4740  -11.5540    0.0000 C   0  0
   40.1890  -11.1410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 56  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
TG(18:0/14:0/16:1(9Z))[iso6]

> <Source_Id>
HMDB10426

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/14:0/16:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17034

> <Molecular_Formula>
C51H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.72069

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   40.4420  -15.7330    0.0000 C   0  0
   39.7280  -16.1460    0.0000 C   0  0  1  0  0  0
   39.0130  -15.7330    0.0000 C   0  0
   41.1560  -16.1460    0.0000 O   0  0
   38.2990  -16.1460    0.0000 O   0  0
   39.7280  -16.9710    0.0000 O   0  0
   25.4380  -16.1460    0.0000 C   0  0
   26.1530  -15.7330    0.0000 C   0  0
   26.8670  -16.1460    0.0000 C   0  0
   27.5820  -15.7330    0.0000 C   0  0
   28.2960  -16.1460    0.0000 C   0  0
   29.0100  -15.7330    0.0000 C   0  0
   29.7250  -16.1460    0.0000 C   0  0
   30.4390  -15.7330    0.0000 C   0  0
   31.1540  -16.1460    0.0000 C   0  0
   31.8680  -15.7330    0.0000 C   0  0
   32.5830  -16.1460    0.0000 C   0  0
   33.2970  -15.7330    0.0000 C   0  0
   34.0120  -16.1460    0.0000 C   0  0
   34.7260  -15.7330    0.0000 C   0  0
   35.4410  -16.1460    0.0000 C   0  0
   36.1550  -15.7330    0.0000 C   0  0
   36.8700  -16.1460    0.0000 C   0  0
   37.5840  -15.7330    0.0000 C   0  0
   37.5840  -14.9080    0.0000 O   0  0
   44.7290  -25.6330    0.0000 C   0  0
   44.7290  -24.8080    0.0000 C   0  0
   44.0140  -24.3960    0.0000 C   0  0
   44.0140  -23.5710    0.0000 C   0  0
   43.3000  -23.1580    0.0000 C   0  0
   43.3000  -22.3330    0.0000 C   0  0
   42.5850  -21.9210    0.0000 C   0  0
   42.5850  -21.0960    0.0000 C   0  0
   41.8710  -20.6830    0.0000 C   0  0
   41.8710  -19.8580    0.0000 C   0  0
   41.1560  -19.4460    0.0000 C   0  0
   41.1560  -18.6210    0.0000 C   0  0
   40.4420  -18.2080    0.0000 C   0  0
   40.4420  -17.3830    0.0000 C   0  0
   41.1560  -16.9710    0.0000 O   0  0
   54.0170  -16.1460    0.0000 C   0  0
   53.3020  -15.7330    0.0000 C   0  0
   52.5880  -16.1460    0.0000 C   0  0
   51.8740  -15.7330    0.0000 C   0  0
   51.1590  -16.1460    0.0000 C   0  0
   50.4450  -15.7330    0.0000 C   0  0
   49.7300  -16.1460    0.0000 C   0  0
   49.0160  -15.7330    0.0000 C   0  0
   48.3010  -16.1460    0.0000 C   0  0
   47.5870  -15.7330    0.0000 C   0  0
   46.8720  -16.1460    0.0000 C   0  0
   46.1580  -15.7330    0.0000 C   0  0
   45.4430  -16.1460    0.0000 C   0  0
   44.7290  -15.7330    0.0000 C   0  0
   44.0140  -16.1460    0.0000 C   0  0
   43.3000  -15.7330    0.0000 C   0  0
   42.5850  -16.1460    0.0000 C   0  0
   41.8710  -15.7330    0.0000 C   0  0
   41.8710  -14.9080    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:0/14:0/18:0)[iso3]

> <Source_Id>
HMDB10427

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/14:0/18:0)[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17035

> <Molecular_Formula>
C53H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.76764

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   40.0400  -12.3480    0.0000 C   0  0
   40.0400  -13.1740    0.0000 C   0  0  1  0  0  0
   39.3260  -13.5860    0.0000 C   0  0
   39.3260  -11.9360    0.0000 O   0  0
   38.6110  -13.1740    0.0000 O   0  0
   40.7550  -13.5860    0.0000 O   0  0
   25.7510  -13.1740    0.0000 C   0  0
   26.4650  -13.5860    0.0000 C   0  0
   27.1800  -13.1740    0.0000 C   0  0
   27.8940  -13.5860    0.0000 C   0  0
   28.6090  -13.1740    0.0000 C   0  0
   29.3230  -13.5860    0.0000 C   0  0
   30.0380  -13.1740    0.0000 C   0  0
   30.7520  -13.5860    0.0000 C   0  0
   31.4670  -13.1740    0.0000 C   0  0
   32.1810  -13.5860    0.0000 C   0  0
   32.8960  -13.1740    0.0000 C   0  0
   33.6100  -13.5860    0.0000 C   0  0
   34.3240  -13.1740    0.0000 C   0  0
   35.0390  -13.5860    0.0000 C   0  0
   35.7530  -13.1740    0.0000 C   0  0
   36.4680  -13.5860    0.0000 C   0  0
   37.1820  -13.1740    0.0000 C   0  0
   37.8970  -13.5860    0.0000 C   0  0
   37.8970  -14.4110    0.0000 O   0  0
   50.7570  -13.5860    0.0000 C   0  0
   50.0430  -13.1740    0.0000 C   0  0
   49.3280  -13.5860    0.0000 C   0  0
   48.6140  -13.1740    0.0000 C   0  0
   47.8990  -13.5860    0.0000 C   0  0
   47.1850  -13.1740    0.0000 C   0  0
   46.4700  -13.5860    0.0000 C   0  0
   45.7560  -13.1740    0.0000 C   0  0
   45.0420  -13.5860    0.0000 C   0  0
   44.3270  -13.1740    0.0000 C   0  0
   43.6130  -13.5860    0.0000 C   0  0
   42.8980  -13.1740    0.0000 C   0  0
   42.1840  -13.5860    0.0000 C   0  0
   41.4690  -13.1740    0.0000 C   0  0
   41.4690  -12.3480    0.0000 O   0  0
   32.8960   -8.2240    0.0000 C   0  0
   32.8960   -7.3980    0.0000 C   0  0
   33.6100   -6.9860    0.0000 C   0  0
   33.6100   -6.1610    0.0000 C   0  0
   34.3240   -5.7480    0.0000 C   0  0
   34.3240   -4.9240    0.0000 C   0  0
   35.0390   -4.5110    0.0000 C   0  0
   35.7530   -4.9240    0.0000 C   0  0
   35.7530   -5.7480    0.0000 C   0  0
   36.4680   -6.1610    0.0000 C   0  0
   36.4680   -6.9860    0.0000 C   0  0
   37.1820   -7.3980    0.0000 C   0  0
   37.1820   -8.2240    0.0000 C   0  0
   37.8970   -8.6360    0.0000 C   0  0
   37.8970   -9.4610    0.0000 C   0  0
   38.6110   -9.8740    0.0000 C   0  0
   38.6110  -10.6980    0.0000 C   0  0
   39.3260  -11.1110    0.0000 C   0  0
   40.0400  -10.6980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:0/14:0/18:1(11Z))[iso6]

> <Source_Id>
HMDB10428

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/14:0/18:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17036

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   39.8750  -12.6100    0.0000 C   0  0
   39.8750  -13.4360    0.0000 C   0  0  1  0  0  0
   39.1610  -13.8480    0.0000 C   0  0
   39.1610  -12.1980    0.0000 O   0  0
   38.4460  -13.4360    0.0000 O   0  0
   40.5900  -13.8480    0.0000 O   0  0
   25.5860  -13.4360    0.0000 C   0  0
   26.3000  -13.8480    0.0000 C   0  0
   27.0150  -13.4360    0.0000 C   0  0
   27.7290  -13.8480    0.0000 C   0  0
   28.4440  -13.4360    0.0000 C   0  0
   29.1580  -13.8480    0.0000 C   0  0
   29.8730  -13.4360    0.0000 C   0  0
   30.5870  -13.8480    0.0000 C   0  0
   31.3020  -13.4360    0.0000 C   0  0
   32.0160  -13.8480    0.0000 C   0  0
   32.7300  -13.4360    0.0000 C   0  0
   33.4450  -13.8480    0.0000 C   0  0
   34.1600  -13.4360    0.0000 C   0  0
   34.8740  -13.8480    0.0000 C   0  0
   35.5880  -13.4360    0.0000 C   0  0
   36.3030  -13.8480    0.0000 C   0  0
   37.0170  -13.4360    0.0000 C   0  0
   37.7320  -13.8480    0.0000 C   0  0
   37.7320  -14.6730    0.0000 O   0  0
   50.5920  -13.8480    0.0000 C   0  0
   49.8780  -13.4360    0.0000 C   0  0
   49.1630  -13.8480    0.0000 C   0  0
   48.4490  -13.4360    0.0000 C   0  0
   47.7340  -13.8480    0.0000 C   0  0
   47.0200  -13.4360    0.0000 C   0  0
   46.3060  -13.8480    0.0000 C   0  0
   45.5910  -13.4360    0.0000 C   0  0
   44.8770  -13.8480    0.0000 C   0  0
   44.1620  -13.4360    0.0000 C   0  0
   43.4480  -13.8480    0.0000 C   0  0
   42.7330  -13.4360    0.0000 C   0  0
   42.0190  -13.8480    0.0000 C   0  0
   41.3040  -13.4360    0.0000 C   0  0
   41.3040  -12.6100    0.0000 O   0  0
   32.7300  -10.9600    0.0000 C   0  0
   32.7300  -10.1360    0.0000 C   0  0
   33.4450   -9.7230    0.0000 C   0  0
   33.4450   -8.8980    0.0000 C   0  0
   34.1600   -8.4860    0.0000 C   0  0
   34.1600   -7.6600    0.0000 C   0  0
   34.8740   -7.2480    0.0000 C   0  0
   34.8740   -6.4230    0.0000 C   0  0
   35.5880   -6.0100    0.0000 C   0  0
   36.3030   -6.4230    0.0000 C   0  0
   36.3030   -7.2480    0.0000 C   0  0
   37.0170   -7.6600    0.0000 C   0  0
   37.0170   -8.4860    0.0000 C   0  0
   37.7320   -8.8980    0.0000 C   0  0
   37.7320   -9.7230    0.0000 C   0  0
   38.4460  -10.1360    0.0000 C   0  0
   38.4460  -10.9600    0.0000 C   0  0
   39.1610  -11.3730    0.0000 C   0  0
   39.8750  -10.9600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:0/14:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB10429

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/14:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17037

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   39.9990  -12.5150    0.0000 C   0  0
   39.9990  -13.3400    0.0000 C   0  0  1  0  0  0
   39.2840  -13.7530    0.0000 C   0  0
   39.2840  -12.1030    0.0000 O   0  0
   38.5700  -13.3400    0.0000 O   0  0
   40.7140  -13.7530    0.0000 O   0  0
   25.7100  -13.3400    0.0000 C   0  0
   26.4240  -13.7530    0.0000 C   0  0
   27.1380  -13.3400    0.0000 C   0  0
   27.8530  -13.7530    0.0000 C   0  0
   28.5680  -13.3400    0.0000 C   0  0
   29.2820  -13.7530    0.0000 C   0  0
   29.9960  -13.3400    0.0000 C   0  0
   30.7110  -13.7530    0.0000 C   0  0
   31.4250  -13.3400    0.0000 C   0  0
   32.1400  -13.7530    0.0000 C   0  0
   32.8540  -13.3400    0.0000 C   0  0
   33.5690  -13.7530    0.0000 C   0  0
   34.2830  -13.3400    0.0000 C   0  0
   34.9980  -13.7530    0.0000 C   0  0
   35.7120  -13.3400    0.0000 C   0  0
   36.4270  -13.7530    0.0000 C   0  0
   37.1410  -13.3400    0.0000 C   0  0
   37.8560  -13.7530    0.0000 C   0  0
   37.8560  -14.5780    0.0000 O   0  0
   50.7160  -13.7530    0.0000 C   0  0
   50.0020  -13.3400    0.0000 C   0  0
   49.2870  -13.7530    0.0000 C   0  0
   48.5730  -13.3400    0.0000 C   0  0
   47.8580  -13.7530    0.0000 C   0  0
   47.1440  -13.3400    0.0000 C   0  0
   46.4290  -13.7530    0.0000 C   0  0
   45.7150  -13.3400    0.0000 C   0  0
   45.0000  -13.7530    0.0000 C   0  0
   44.2860  -13.3400    0.0000 C   0  0
   43.5710  -13.7530    0.0000 C   0  0
   42.8570  -13.3400    0.0000 C   0  0
   42.1420  -13.7530    0.0000 C   0  0
   41.4280  -13.3400    0.0000 C   0  0
   41.4280  -12.5150    0.0000 O   0  0
   34.9980   -9.6280    0.0000 C   0  0
   34.9980   -8.8030    0.0000 C   0  0
   34.2830   -8.3900    0.0000 C   0  0
   34.2830   -7.5650    0.0000 C   0  0
   33.5690   -7.1530    0.0000 C   0  0
   33.5690   -6.3280    0.0000 C   0  0
   34.2830   -5.9150    0.0000 C   0  0
   34.9980   -6.3280    0.0000 C   0  0
   35.7120   -5.9150    0.0000 C   0  0
   36.4270   -6.3280    0.0000 C   0  0
   36.4270   -7.1530    0.0000 C   0  0
   37.1410   -7.5650    0.0000 C   0  0
   37.1410   -8.3900    0.0000 C   0  0
   37.8560   -8.8030    0.0000 C   0  0
   37.8560   -9.6280    0.0000 C   0  0
   38.5700  -10.0400    0.0000 C   0  0
   38.5700  -10.8650    0.0000 C   0  0
   39.2840  -11.2780    0.0000 C   0  0
   39.9990  -10.8650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:0/14:0/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10430

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/14:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
17038

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   44.1130  -11.9550    0.0000 C   0  0
   44.1130  -12.7800    0.0000 C   0  0  1  0  0  0
   43.3990  -13.1930    0.0000 C   0  0
   43.3990  -11.5430    0.0000 O   0  0
   42.6840  -12.7800    0.0000 O   0  0
   44.8280  -13.1930    0.0000 O   0  0
   29.8240  -12.7800    0.0000 C   0  0
   30.5380  -13.1930    0.0000 C   0  0
   31.2530  -12.7800    0.0000 C   0  0
   31.9670  -13.1930    0.0000 C   0  0
   32.6820  -12.7800    0.0000 C   0  0
   33.3960  -13.1930    0.0000 C   0  0
   34.1100  -12.7800    0.0000 C   0  0
   34.8250  -13.1930    0.0000 C   0  0
   35.5390  -12.7800    0.0000 C   0  0
   36.2540  -13.1930    0.0000 C   0  0
   36.9680  -12.7800    0.0000 C   0  0
   37.6830  -13.1930    0.0000 C   0  0
   38.3970  -12.7800    0.0000 C   0  0
   39.1120  -13.1930    0.0000 C   0  0
   39.8260  -12.7800    0.0000 C   0  0
   40.5410  -13.1930    0.0000 C   0  0
   41.2550  -12.7800    0.0000 C   0  0
   41.9700  -13.1930    0.0000 C   0  0
   41.9700  -14.0180    0.0000 O   0  0
   36.9680   -7.8300    0.0000 C   0  0
   36.9680   -7.0050    0.0000 C   0  0
   37.6830   -6.5930    0.0000 C   0  0
   37.6830   -5.7680    0.0000 C   0  0
   38.3970   -5.3550    0.0000 C   0  0
   38.3970   -4.5300    0.0000 C   0  0
   39.1120   -4.1180    0.0000 C   0  0
   39.8260   -4.5300    0.0000 C   0  0
   39.8260   -5.3550    0.0000 C   0  0
   40.5410   -5.7680    0.0000 C   0  0
   40.5410   -6.5930    0.0000 C   0  0
   41.2550   -7.0050    0.0000 C   0  0
   41.2550   -7.8300    0.0000 C   0  0
   41.9700   -8.2430    0.0000 C   0  0
   41.9700   -9.0680    0.0000 C   0  0
   42.6840   -9.4800    0.0000 C   0  0
   42.6840  -10.3050    0.0000 C   0  0
   43.3990  -10.7180    0.0000 C   0  0
   44.1130  -10.3050    0.0000 O   0  0
   56.2590  -13.1930    0.0000 C   0  0
   55.5450  -12.7800    0.0000 C   0  0
   54.8300  -13.1930    0.0000 C   0  0
   54.1160  -12.7800    0.0000 C   0  0
   53.4010  -13.1930    0.0000 C   0  0
   52.6870  -12.7800    0.0000 C   0  0
   51.9720  -13.1930    0.0000 C   0  0
   51.2580  -12.7800    0.0000 C   0  0
   50.5430  -13.1930    0.0000 C   0  0
   49.8290  -12.7800    0.0000 C   0  0
   49.1140  -13.1930    0.0000 C   0  0
   48.4000  -12.7800    0.0000 C   0  0
   47.6850  -13.1930    0.0000 C   0  0
   46.9710  -12.7800    0.0000 C   0  0
   46.2560  -13.1930    0.0000 C   0  0
   45.5420  -12.7800    0.0000 C   0  0
   45.5420  -11.9550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 60  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:0/16:0/18:1(11Z))[iso6]

> <Source_Id>
HMDB10431

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/16:0/18:1(11Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17039

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   43.9930  -12.0640    0.0000 C   0  0
   43.9930  -12.8890    0.0000 C   0  0  1  0  0  0
   43.2790  -13.3010    0.0000 C   0  0
   43.2790  -11.6510    0.0000 O   0  0
   42.5640  -12.8890    0.0000 O   0  0
   44.7080  -13.3010    0.0000 O   0  0
   29.7040  -12.8890    0.0000 C   0  0
   30.4180  -13.3010    0.0000 C   0  0
   31.1330  -12.8890    0.0000 C   0  0
   31.8470  -13.3010    0.0000 C   0  0
   32.5620  -12.8890    0.0000 C   0  0
   33.2760  -13.3010    0.0000 C   0  0
   33.9910  -12.8890    0.0000 C   0  0
   34.7050  -13.3010    0.0000 C   0  0
   35.4200  -12.8890    0.0000 C   0  0
   36.1340  -13.3010    0.0000 C   0  0
   36.8490  -12.8890    0.0000 C   0  0
   37.5630  -13.3010    0.0000 C   0  0
   38.2780  -12.8890    0.0000 C   0  0
   38.9920  -13.3010    0.0000 C   0  0
   39.7060  -12.8890    0.0000 C   0  0
   40.4210  -13.3010    0.0000 C   0  0
   41.1350  -12.8890    0.0000 C   0  0
   41.8500  -13.3010    0.0000 C   0  0
   41.8500  -14.1260    0.0000 O   0  0
   56.1390  -13.3010    0.0000 C   0  0
   55.4250  -12.8890    0.0000 C   0  0
   54.7100  -13.3010    0.0000 C   0  0
   53.9960  -12.8890    0.0000 C   0  0
   53.2820  -13.3010    0.0000 C   0  0
   52.5670  -12.8890    0.0000 C   0  0
   51.8520  -13.3010    0.0000 C   0  0
   51.1380  -12.8890    0.0000 C   0  0
   50.4240  -13.3010    0.0000 C   0  0
   49.7090  -12.8890    0.0000 C   0  0
   48.9950  -13.3010    0.0000 C   0  0
   48.2800  -12.8890    0.0000 C   0  0
   47.5660  -13.3010    0.0000 C   0  0
   46.8510  -12.8890    0.0000 C   0  0
   46.1370  -13.3010    0.0000 C   0  0
   45.4220  -12.8890    0.0000 C   0  0
   45.4220  -12.0640    0.0000 O   0  0
   37.5630   -9.1760    0.0000 C   0  0
   37.5630   -8.3510    0.0000 C   0  0
   36.8490   -7.9390    0.0000 C   0  0
   36.8490   -7.1140    0.0000 C   0  0
   37.5630   -6.7010    0.0000 C   0  0
   37.5630   -5.8760    0.0000 C   0  0
   38.2780   -5.4640    0.0000 C   0  0
   38.9920   -5.8760    0.0000 C   0  0
   39.7060   -5.4640    0.0000 C   0  0
   40.4210   -5.8760    0.0000 C   0  0
   40.4210   -6.7010    0.0000 C   0  0
   41.1350   -7.1140    0.0000 C   0  0
   41.1350   -7.9390    0.0000 C   0  0
   41.8500   -8.3510    0.0000 C   0  0
   41.8500   -9.1760    0.0000 C   0  0
   42.5640   -9.5890    0.0000 C   0  0
   42.5640  -10.4140    0.0000 C   0  0
   43.2790  -10.8260    0.0000 C   0  0
   43.9930  -10.4140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:0/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10432

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17040

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   43.0790  -12.7240    0.0000 C   0  0
   43.0790  -13.5490    0.0000 C   0  0  1  0  0  0
   42.3650  -13.9610    0.0000 C   0  0
   42.3650  -12.3110    0.0000 O   0  0
   41.6500  -13.5490    0.0000 O   0  0
   43.7940  -13.9610    0.0000 O   0  0
   28.7900  -13.5490    0.0000 C   0  0
   29.5040  -13.9610    0.0000 C   0  0
   30.2190  -13.5490    0.0000 C   0  0
   30.9330  -13.9610    0.0000 C   0  0
   31.6480  -13.5490    0.0000 C   0  0
   32.3620  -13.9610    0.0000 C   0  0
   33.0770  -13.5490    0.0000 C   0  0
   33.7910  -13.9610    0.0000 C   0  0
   34.5060  -13.5490    0.0000 C   0  0
   35.2200  -13.9610    0.0000 C   0  0
   35.9350  -13.5490    0.0000 C   0  0
   36.6490  -13.9610    0.0000 C   0  0
   37.3640  -13.5490    0.0000 C   0  0
   38.0780  -13.9610    0.0000 C   0  0
   38.7920  -13.5490    0.0000 C   0  0
   39.5070  -13.9610    0.0000 C   0  0
   40.2210  -13.5490    0.0000 C   0  0
   40.9360  -13.9610    0.0000 C   0  0
   40.9360  -14.7860    0.0000 O   0  0
   35.9350   -8.5990    0.0000 C   0  0
   35.9350   -7.7740    0.0000 C   0  0
   36.6490   -7.3610    0.0000 C   0  0
   36.6490   -6.5360    0.0000 C   0  0
   37.3640   -6.1240    0.0000 C   0  0
   37.3640   -5.2990    0.0000 C   0  0
   38.0780   -4.8860    0.0000 C   0  0
   38.7920   -5.2990    0.0000 C   0  0
   38.7920   -6.1240    0.0000 C   0  0
   39.5070   -6.5360    0.0000 C   0  0
   39.5070   -7.3610    0.0000 C   0  0
   40.2210   -7.7740    0.0000 C   0  0
   40.2210   -8.5990    0.0000 C   0  0
   40.9360   -9.0110    0.0000 C   0  0
   40.9360   -9.8360    0.0000 C   0  0
   41.6500  -10.2490    0.0000 C   0  0
   41.6500  -11.0740    0.0000 C   0  0
   42.3650  -11.4860    0.0000 C   0  0
   43.0790  -11.0740    0.0000 O   0  0
   56.6540  -13.9610    0.0000 C   0  0
   55.9400  -13.5490    0.0000 C   0  0
   55.2250  -13.9610    0.0000 C   0  0
   54.5110  -13.5490    0.0000 C   0  0
   53.7960  -13.9610    0.0000 C   0  0
   53.0820  -13.5490    0.0000 C   0  0
   52.3670  -13.9610    0.0000 C   0  0
   51.6530  -13.5490    0.0000 C   0  0
   50.9380  -13.9610    0.0000 C   0  0
   50.2240  -13.5490    0.0000 C   0  0
   49.5100  -13.9610    0.0000 C   0  0
   48.7950  -13.5490    0.0000 C   0  0
   48.0810  -13.9610    0.0000 C   0  0
   47.3660  -13.5490    0.0000 C   0  0
   46.6520  -13.9610    0.0000 C   0  0
   45.9370  -13.5490    0.0000 C   0  0
   45.2230  -13.9610    0.0000 C   0  0
   44.5080  -13.5490    0.0000 C   0  0
   44.5080  -12.7240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 62  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:0/18:0/18:1(11Z))[iso3]

> <Source_Id>
HMDB10433

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:0/18:0/18:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
17041

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   37.8940   -3.0330    0.0000 C   0  0
   37.1800   -2.6200    0.0000 C   0  0  1  0  0  0
   37.1800   -1.7950    0.0000 C   0  0
   38.6080   -2.6200    0.0000 O   0  0
   36.4650   -1.3830    0.0000 O   0  0
   36.4650   -3.0330    0.0000 O   0  0
   30.0350    2.3300    0.0000 C   0  0
   30.0350    3.1550    0.0000 C   0  0
   30.7490    3.5670    0.0000 C   0  0
   30.7490    4.3920    0.0000 C   0  0
   31.4640    4.8050    0.0000 C   0  0
   31.4640    5.6300    0.0000 C   0  0
   32.1780    6.0420    0.0000 C   0  0
   32.8930    5.6300    0.0000 C   0  0
   32.8930    4.8050    0.0000 C   0  0
   33.6070    4.3920    0.0000 C   0  0
   33.6070    3.5670    0.0000 C   0  0
   34.3220    3.1550    0.0000 C   0  0
   34.3220    2.3300    0.0000 C   0  0
   35.0360    1.9170    0.0000 C   0  0
   35.0360    1.0920    0.0000 C   0  0
   35.7500    0.6800    0.0000 C   0  0
   35.7500   -0.1450    0.0000 C   0  0
   36.4650   -0.5580    0.0000 C   0  0
   37.1800   -0.1450    0.0000 O   0  0
   26.4620   -3.0330    0.0000 C   0  0
   27.1770   -2.6200    0.0000 C   0  0
   27.8910   -3.0330    0.0000 C   0  0
   28.6060   -2.6200    0.0000 C   0  0
   29.3200   -3.0330    0.0000 C   0  0
   30.0350   -2.6200    0.0000 C   0  0
   30.7490   -3.0330    0.0000 C   0  0
   31.4640   -2.6200    0.0000 C   0  0
   32.1780   -3.0330    0.0000 C   0  0
   32.8930   -2.6200    0.0000 C   0  0
   33.6070   -3.0330    0.0000 C   0  0
   34.3220   -2.6200    0.0000 C   0  0
   35.0360   -3.0330    0.0000 C   0  0
   35.7500   -2.6200    0.0000 C   0  0
   35.7500   -1.7950    0.0000 O   0  0
   45.0390    1.0920    0.0000 C   0  0
   45.7530    0.6800    0.0000 C   0  0
   45.7530   -0.1450    0.0000 C   0  0
   46.4680   -0.5580    0.0000 C   0  0
   46.4680   -1.3830    0.0000 C   0  0
   47.1820   -1.7950    0.0000 C   0  0
   47.1820   -2.6200    0.0000 C   0  0
   46.4680   -3.0330    0.0000 C   0  0
   45.7530   -2.6200    0.0000 C   0  0
   45.0390   -3.0330    0.0000 C   0  0
   44.3240   -2.6200    0.0000 C   0  0
   43.6100   -3.0330    0.0000 C   0  0
   42.8950   -2.6200    0.0000 C   0  0
   42.1810   -3.0330    0.0000 C   0  0
   41.4660   -2.6200    0.0000 C   0  0
   40.7520   -3.0330    0.0000 C   0  0
   40.0370   -2.6200    0.0000 C   0  0
   39.3230   -3.0330    0.0000 C   0  0
   39.3230   -3.8580    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/14:0/18:1(11Z))[iso3]

> <Source_Id>
HMDB10434

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/14:0/18:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17042

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.0220  -10.5830    0.0000 C   0  0
   35.0220  -11.4080    0.0000 C   0  0  1  0  0  0
   34.3070  -11.8210    0.0000 C   0  0
   34.3070  -10.1710    0.0000 O   0  0
   33.5930  -11.4080    0.0000 O   0  0
   35.7360  -11.8210    0.0000 O   0  0
   30.0200  -12.6460    0.0000 C   0  0
   29.3060  -13.0580    0.0000 C   0  0
   28.5920  -12.6460    0.0000 C   0  0
   27.8770  -13.0580    0.0000 C   0  0
   27.1630  -12.6460    0.0000 C   0  0
   26.4480  -13.0580    0.0000 C   0  0
   25.7340  -12.6460    0.0000 C   0  0
   25.7340  -11.8210    0.0000 C   0  0
   26.4480  -11.4080    0.0000 C   0  0
   27.1630  -11.8210    0.0000 C   0  0
   27.8770  -11.4080    0.0000 C   0  0
   28.5920  -11.8210    0.0000 C   0  0
   29.3060  -11.4080    0.0000 C   0  0
   30.0200  -11.8210    0.0000 C   0  0
   30.7350  -11.4080    0.0000 C   0  0
   31.4490  -11.8210    0.0000 C   0  0
   32.1640  -11.4080    0.0000 C   0  0
   32.8780  -11.8210    0.0000 C   0  0
   32.8780  -12.6460    0.0000 O   0  0
   45.7390  -11.8210    0.0000 C   0  0
   45.0240  -11.4080    0.0000 C   0  0
   44.3100  -11.8210    0.0000 C   0  0
   43.5950  -11.4080    0.0000 C   0  0
   42.8810  -11.8210    0.0000 C   0  0
   42.1660  -11.4080    0.0000 C   0  0
   41.4520  -11.8210    0.0000 C   0  0
   40.7380  -11.4080    0.0000 C   0  0
   40.0230  -11.8210    0.0000 C   0  0
   39.3090  -11.4080    0.0000 C   0  0
   38.5940  -11.8210    0.0000 C   0  0
   37.8800  -11.4080    0.0000 C   0  0
   37.1650  -11.8210    0.0000 C   0  0
   36.4510  -11.4080    0.0000 C   0  0
   36.4510  -10.5830    0.0000 O   0  0
   27.8770   -8.9330    0.0000 C   0  0
   27.8770   -8.1080    0.0000 C   0  0
   28.5920   -7.6960    0.0000 C   0  0
   28.5920   -6.8710    0.0000 C   0  0
   29.3060   -6.4580    0.0000 C   0  0
   29.3060   -5.6330    0.0000 C   0  0
   30.0200   -5.2210    0.0000 C   0  0
   30.0200   -4.3960    0.0000 C   0  0
   30.7350   -3.9830    0.0000 C   0  0
   31.4490   -4.3960    0.0000 C   0  0
   31.4490   -5.2210    0.0000 C   0  0
   32.1640   -5.6330    0.0000 C   0  0
   32.1640   -6.4580    0.0000 C   0  0
   32.8780   -6.8710    0.0000 C   0  0
   32.8780   -7.6960    0.0000 C   0  0
   33.5930   -8.1080    0.0000 C   0  0
   33.5930   -8.9330    0.0000 C   0  0
   34.3070   -9.3460    0.0000 C   0  0
   35.0220   -8.9330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/14:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB10435

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/14:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17043

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   35.1460  -10.4880    0.0000 C   0  0
   35.1460  -11.3130    0.0000 C   0  0  1  0  0  0
   34.4310  -11.7260    0.0000 C   0  0
   34.4310  -10.0760    0.0000 O   0  0
   33.7170  -11.3130    0.0000 O   0  0
   35.8600  -11.7260    0.0000 O   0  0
   30.1440  -12.5500    0.0000 C   0  0
   29.4300  -12.9630    0.0000 C   0  0
   28.7150  -12.5500    0.0000 C   0  0
   28.0010  -12.9630    0.0000 C   0  0
   27.2860  -12.5500    0.0000 C   0  0
   26.5720  -12.9630    0.0000 C   0  0
   25.8570  -12.5500    0.0000 C   0  0
   25.8570  -11.7260    0.0000 C   0  0
   26.5720  -11.3130    0.0000 C   0  0
   27.2860  -11.7260    0.0000 C   0  0
   28.0010  -11.3130    0.0000 C   0  0
   28.7150  -11.7260    0.0000 C   0  0
   29.4300  -11.3130    0.0000 C   0  0
   30.1440  -11.7260    0.0000 C   0  0
   30.8590  -11.3130    0.0000 C   0  0
   31.5730  -11.7260    0.0000 C   0  0
   32.2880  -11.3130    0.0000 C   0  0
   33.0020  -11.7260    0.0000 C   0  0
   33.0020  -12.5500    0.0000 O   0  0
   45.8630  -11.7260    0.0000 C   0  0
   45.1480  -11.3130    0.0000 C   0  0
   44.4340  -11.7260    0.0000 C   0  0
   43.7190  -11.3130    0.0000 C   0  0
   43.0050  -11.7260    0.0000 C   0  0
   42.2900  -11.3130    0.0000 C   0  0
   41.5760  -11.7260    0.0000 C   0  0
   40.8610  -11.3130    0.0000 C   0  0
   40.1470  -11.7260    0.0000 C   0  0
   39.4320  -11.3130    0.0000 C   0  0
   38.7180  -11.7260    0.0000 C   0  0
   38.0030  -11.3130    0.0000 C   0  0
   37.2890  -11.7260    0.0000 C   0  0
   36.5740  -11.3130    0.0000 C   0  0
   36.5740  -10.4880    0.0000 O   0  0
   30.1440   -7.6000    0.0000 C   0  0
   30.1440   -6.7760    0.0000 C   0  0
   29.4300   -6.3630    0.0000 C   0  0
   29.4300   -5.5380    0.0000 C   0  0
   28.7150   -5.1260    0.0000 C   0  0
   28.7150   -4.3000    0.0000 C   0  0
   29.4300   -3.8880    0.0000 C   0  0
   30.1440   -4.3000    0.0000 C   0  0
   30.8590   -3.8880    0.0000 C   0  0
   31.5730   -4.3000    0.0000 C   0  0
   31.5730   -5.1260    0.0000 C   0  0
   32.2880   -5.5380    0.0000 C   0  0
   32.2880   -6.3630    0.0000 C   0  0
   33.0020   -6.7760    0.0000 C   0  0
   33.0020   -7.6000    0.0000 C   0  0
   33.7170   -8.0130    0.0000 C   0  0
   33.7170   -8.8380    0.0000 C   0  0
   34.4310   -9.2500    0.0000 C   0  0
   35.1460   -8.8380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/14:0/18:2(9Z,12Z))[iso3]

> <Source_Id>
HMDB10436

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/14:0/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17044

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   35.0510  -10.4180    0.0000 C   0  0
   35.0510  -11.2430    0.0000 C   0  0  1  0  0  0
   34.3360  -11.6560    0.0000 C   0  0
   34.3360  -10.0060    0.0000 O   0  0
   33.6220  -11.2430    0.0000 O   0  0
   35.7650  -11.6560    0.0000 O   0  0
   30.0490  -12.4810    0.0000 C   0  0
   29.3350  -12.8930    0.0000 C   0  0
   28.6200  -12.4810    0.0000 C   0  0
   27.9060  -12.8930    0.0000 C   0  0
   27.1920  -12.4810    0.0000 C   0  0
   26.4770  -12.8930    0.0000 C   0  0
   25.7630  -12.4810    0.0000 C   0  0
   25.7630  -11.6560    0.0000 C   0  0
   26.4770  -11.2430    0.0000 C   0  0
   27.1920  -11.6560    0.0000 C   0  0
   27.9060  -11.2430    0.0000 C   0  0
   28.6200  -11.6560    0.0000 C   0  0
   29.3350  -11.2430    0.0000 C   0  0
   30.0490  -11.6560    0.0000 C   0  0
   30.7640  -11.2430    0.0000 C   0  0
   31.4780  -11.6560    0.0000 C   0  0
   32.1930  -11.2430    0.0000 C   0  0
   32.9070  -11.6560    0.0000 C   0  0
   32.9070  -12.4810    0.0000 O   0  0
   27.9060   -6.2930    0.0000 C   0  0
   27.9060   -5.4680    0.0000 C   0  0
   28.6200   -5.0560    0.0000 C   0  0
   28.6200   -4.2310    0.0000 C   0  0
   29.3350   -3.8180    0.0000 C   0  0
   29.3350   -2.9930    0.0000 C   0  0
   30.0490   -2.5810    0.0000 C   0  0
   30.7640   -2.9930    0.0000 C   0  0
   30.7640   -3.8180    0.0000 C   0  0
   31.4780   -4.2310    0.0000 C   0  0
   31.4780   -5.0560    0.0000 C   0  0
   32.1930   -5.4680    0.0000 C   0  0
   32.1930   -6.2930    0.0000 C   0  0
   32.9070   -6.7060    0.0000 C   0  0
   32.9070   -7.5310    0.0000 C   0  0
   33.6220   -7.9430    0.0000 C   0  0
   33.6220   -8.7680    0.0000 C   0  0
   34.3360   -9.1810    0.0000 C   0  0
   35.0510   -8.7680    0.0000 O   0  0
   47.1970  -11.6560    0.0000 C   0  0
   46.4820  -11.2430    0.0000 C   0  0
   45.7680  -11.6560    0.0000 C   0  0
   45.0530  -11.2430    0.0000 C   0  0
   44.3390  -11.6560    0.0000 C   0  0
   43.6240  -11.2430    0.0000 C   0  0
   42.9100  -11.6560    0.0000 C   0  0
   42.1950  -11.2430    0.0000 C   0  0
   41.4810  -11.6560    0.0000 C   0  0
   40.7660  -11.2430    0.0000 C   0  0
   40.0520  -11.6560    0.0000 C   0  0
   39.3380  -11.2430    0.0000 C   0  0
   38.6230  -11.6560    0.0000 C   0  0
   37.9090  -11.2430    0.0000 C   0  0
   37.1940  -11.6560    0.0000 C   0  0
   36.4800  -11.2430    0.0000 C   0  0
   36.4800  -10.4180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 60  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:0/18:1(11Z))[iso3]

> <Source_Id>
HMDB10437

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:0/18:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17045

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   34.8350  -10.9370    0.0000 C   0  0
   34.8350  -11.7620    0.0000 C   0  0  1  0  0  0
   34.1210  -12.1750    0.0000 C   0  0
   34.1210  -10.5250    0.0000 O   0  0
   33.4060  -11.7620    0.0000 O   0  0
   35.5500  -12.1750    0.0000 O   0  0
   29.8340  -13.0000    0.0000 C   0  0
   29.1190  -13.4120    0.0000 C   0  0
   28.4050  -13.0000    0.0000 C   0  0
   27.6900  -13.4120    0.0000 C   0  0
   26.9760  -13.0000    0.0000 C   0  0
   26.2610  -13.4120    0.0000 C   0  0
   25.5470  -13.0000    0.0000 C   0  0
   25.5470  -12.1750    0.0000 C   0  0
   26.2610  -11.7620    0.0000 C   0  0
   26.9760  -12.1750    0.0000 C   0  0
   27.6900  -11.7620    0.0000 C   0  0
   28.4050  -12.1750    0.0000 C   0  0
   29.1190  -11.7620    0.0000 C   0  0
   29.8340  -12.1750    0.0000 C   0  0
   30.5480  -11.7620    0.0000 C   0  0
   31.2630  -12.1750    0.0000 C   0  0
   31.9770  -11.7620    0.0000 C   0  0
   32.6920  -12.1750    0.0000 C   0  0
   32.6920  -13.0000    0.0000 O   0  0
   27.6900   -9.2870    0.0000 C   0  0
   27.6900   -8.4620    0.0000 C   0  0
   28.4050   -8.0500    0.0000 C   0  0
   28.4050   -7.2250    0.0000 C   0  0
   29.1190   -6.8120    0.0000 C   0  0
   29.1190   -5.9870    0.0000 C   0  0
   29.8340   -5.5750    0.0000 C   0  0
   29.8340   -4.7500    0.0000 C   0  0
   30.5480   -4.3370    0.0000 C   0  0
   31.2630   -4.7500    0.0000 C   0  0
   31.2630   -5.5750    0.0000 C   0  0
   31.9770   -5.9870    0.0000 C   0  0
   31.9770   -6.8120    0.0000 C   0  0
   32.6920   -7.2250    0.0000 C   0  0
   32.6920   -8.0500    0.0000 C   0  0
   33.4060   -8.4620    0.0000 C   0  0
   33.4060   -9.2870    0.0000 C   0  0
   34.1210   -9.7000    0.0000 C   0  0
   34.8350   -9.2870    0.0000 O   0  0
   46.9810  -12.1750    0.0000 C   0  0
   46.2670  -11.7620    0.0000 C   0  0
   45.5520  -12.1750    0.0000 C   0  0
   44.8380  -11.7620    0.0000 C   0  0
   44.1230  -12.1750    0.0000 C   0  0
   43.4090  -11.7620    0.0000 C   0  0
   42.6940  -12.1750    0.0000 C   0  0
   41.9800  -11.7620    0.0000 C   0  0
   41.2650  -12.1750    0.0000 C   0  0
   40.5510  -11.7620    0.0000 C   0  0
   39.8360  -12.1750    0.0000 C   0  0
   39.1220  -11.7620    0.0000 C   0  0
   38.4070  -12.1750    0.0000 C   0  0
   37.6930  -11.7620    0.0000 C   0  0
   36.9780  -12.1750    0.0000 C   0  0
   36.2640  -11.7620    0.0000 C   0  0
   36.2640  -10.9370    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 60  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB10438

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17046

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   34.6890  -10.9570    0.0000 C   0  0
   34.6890  -11.7820    0.0000 C   0  0  1  0  0  0
   33.9750  -12.1950    0.0000 C   0  0
   33.9750  -10.5450    0.0000 O   0  0
   33.2600  -11.7820    0.0000 O   0  0
   35.4040  -12.1950    0.0000 O   0  0
   29.6880  -13.0200    0.0000 C   0  0
   28.9730  -13.4320    0.0000 C   0  0
   28.2590  -13.0200    0.0000 C   0  0
   27.5440  -13.4320    0.0000 C   0  0
   26.8300  -13.0200    0.0000 C   0  0
   26.1160  -13.4320    0.0000 C   0  0
   25.4010  -13.0200    0.0000 C   0  0
   25.4010  -12.1950    0.0000 C   0  0
   26.1160  -11.7820    0.0000 C   0  0
   26.8300  -12.1950    0.0000 C   0  0
   27.5440  -11.7820    0.0000 C   0  0
   28.2590  -12.1950    0.0000 C   0  0
   28.9730  -11.7820    0.0000 C   0  0
   29.6880  -12.1950    0.0000 C   0  0
   30.4020  -11.7820    0.0000 C   0  0
   31.1170  -12.1950    0.0000 C   0  0
   31.8310  -11.7820    0.0000 C   0  0
   32.5460  -12.1950    0.0000 C   0  0
   32.5460  -13.0200    0.0000 O   0  0
   29.6880   -8.0700    0.0000 C   0  0
   29.6880   -7.2450    0.0000 C   0  0
   28.9730   -6.8320    0.0000 C   0  0
   28.9730   -6.0070    0.0000 C   0  0
   28.2590   -5.5950    0.0000 C   0  0
   28.2590   -4.7700    0.0000 C   0  0
   28.9730   -4.3570    0.0000 C   0  0
   29.6880   -4.7700    0.0000 C   0  0
   30.4020   -4.3570    0.0000 C   0  0
   31.1170   -4.7700    0.0000 C   0  0
   31.1170   -5.5950    0.0000 C   0  0
   31.8310   -6.0070    0.0000 C   0  0
   31.8310   -6.8320    0.0000 C   0  0
   32.5460   -7.2450    0.0000 C   0  0
   32.5460   -8.0700    0.0000 C   0  0
   33.2600   -8.4820    0.0000 C   0  0
   33.2600   -9.3070    0.0000 C   0  0
   33.9750   -9.7200    0.0000 C   0  0
   34.6890   -9.3070    0.0000 O   0  0
   46.8350  -12.1950    0.0000 C   0  0
   46.1210  -11.7820    0.0000 C   0  0
   45.4060  -12.1950    0.0000 C   0  0
   44.6920  -11.7820    0.0000 C   0  0
   43.9770  -12.1950    0.0000 C   0  0
   43.2630  -11.7820    0.0000 C   0  0
   42.5480  -12.1950    0.0000 C   0  0
   41.8340  -11.7820    0.0000 C   0  0
   41.1190  -12.1950    0.0000 C   0  0
   40.4050  -11.7820    0.0000 C   0  0
   39.6900  -12.1950    0.0000 C   0  0
   38.9760  -11.7820    0.0000 C   0  0
   38.2620  -12.1950    0.0000 C   0  0
   37.5470  -11.7820    0.0000 C   0  0
   36.8330  -12.1950    0.0000 C   0  0
   36.1180  -11.7820    0.0000 C   0  0
   36.1180  -10.9570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 60  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3]

> <Source_Id>
HMDB10439

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17047

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   19.2500  -14.2160    0.0000 C   0  0
   19.2500  -13.3910    0.0000 C   0  0  1  0  0  0
   18.5360  -12.9790    0.0000 C   0  0
   19.9650  -14.6290    0.0000 O   0  0
   17.8210  -13.3910    0.0000 O   0  0
   19.9650  -12.9790    0.0000 O   0  0
   31.3960  -12.9790    0.0000 C   0  0
   30.6820  -13.3910    0.0000 C   0  0
   29.9670  -12.9790    0.0000 C   0  0
   29.2530  -13.3910    0.0000 C   0  0
   28.5380  -12.9790    0.0000 C   0  0
   27.8240  -13.3910    0.0000 C   0  0
   27.1090  -12.9790    0.0000 C   0  0
   26.3950  -13.3910    0.0000 C   0  0
   25.6800  -12.9790    0.0000 C   0  0
   24.9660  -13.3910    0.0000 C   0  0
   24.2520  -12.9790    0.0000 C   0  0
   23.5370  -13.3910    0.0000 C   0  0
   22.8220  -12.9790    0.0000 C   0  0
   22.1080  -13.3910    0.0000 C   0  0
   21.3940  -12.9790    0.0000 C   0  0
   20.6790  -13.3910    0.0000 C   0  0
   20.6790  -14.2160    0.0000 O   0  0
   25.6800  -17.1040    0.0000 C   0  0
   25.6800  -17.9290    0.0000 C   0  0
   26.3950  -18.3410    0.0000 C   0  0
   26.3950  -19.1660    0.0000 C   0  0
   25.6800  -19.5790    0.0000 C   0  0
   25.6800  -20.4040    0.0000 C   0  0
   24.9660  -20.8160    0.0000 C   0  0
   24.2520  -20.4040    0.0000 C   0  0
   23.5370  -20.8160    0.0000 C   0  0
   22.8220  -20.4040    0.0000 C   0  0
   22.8220  -19.5790    0.0000 C   0  0
   22.1080  -19.1660    0.0000 C   0  0
   22.1080  -18.3410    0.0000 C   0  0
   21.3940  -17.9290    0.0000 C   0  0
   21.3940  -17.1040    0.0000 C   0  0
   20.6790  -16.6910    0.0000 C   0  0
   20.6790  -15.8660    0.0000 C   0  0
   19.9650  -15.4540    0.0000 C   0  0
   19.2500  -15.8660    0.0000 O   0  0
   11.3910  -17.1040    0.0000 C   0  0
   10.6760  -16.6910    0.0000 C   0  0
   10.6760  -15.8660    0.0000 C   0  0
    9.9620  -15.4540    0.0000 C   0  0
    9.9620  -14.6290    0.0000 C   0  0
    9.2480  -14.2160    0.0000 C   0  0
    9.2480  -13.3910    0.0000 C   0  0
    9.9620  -12.9790    0.0000 C   0  0
   10.6760  -13.3910    0.0000 C   0  0
   11.3910  -12.9790    0.0000 C   0  0
   12.1060  -13.3910    0.0000 C   0  0
   12.8200  -12.9790    0.0000 C   0  0
   13.5340  -13.3910    0.0000 C   0  0
   14.2490  -12.9790    0.0000 C   0  0
   14.9630  -13.3910    0.0000 C   0  0
   15.6780  -12.9790    0.0000 C   0  0
   16.3920  -13.3910    0.0000 C   0  0
   17.1070  -12.9790    0.0000 C   0  0
   17.1070  -12.1540    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 41  1  0
  5 60  1  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10440

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17048

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   19.4070  -14.6010    0.0000 C   0  0
   19.4070  -13.7760    0.0000 C   0  0  1  0  0  0
   18.6930  -13.3640    0.0000 C   0  0
   20.1220  -15.0140    0.0000 O   0  0
   17.9780  -13.7760    0.0000 O   0  0
   20.1220  -13.3640    0.0000 O   0  0
   31.5530  -13.3640    0.0000 C   0  0
   30.8390  -13.7760    0.0000 C   0  0
   30.1240  -13.3640    0.0000 C   0  0
   29.4100  -13.7760    0.0000 C   0  0
   28.6960  -13.3640    0.0000 C   0  0
   27.9810  -13.7760    0.0000 C   0  0
   27.2670  -13.3640    0.0000 C   0  0
   26.5520  -13.7760    0.0000 C   0  0
   25.8380  -13.3640    0.0000 C   0  0
   25.1230  -13.7760    0.0000 C   0  0
   24.4090  -13.3640    0.0000 C   0  0
   23.6940  -13.7760    0.0000 C   0  0
   22.9800  -13.3640    0.0000 C   0  0
   22.2650  -13.7760    0.0000 C   0  0
   21.5510  -13.3640    0.0000 C   0  0
   20.8360  -13.7760    0.0000 C   0  0
   20.8360  -14.6010    0.0000 O   0  0
   11.5480  -17.4890    0.0000 C   0  0
   10.8340  -17.0760    0.0000 C   0  0
   10.8340  -16.2510    0.0000 C   0  0
   10.1190  -15.8390    0.0000 C   0  0
   10.1190  -15.0140    0.0000 C   0  0
    9.4050  -14.6010    0.0000 C   0  0
    9.4050  -13.7760    0.0000 C   0  0
   10.1190  -13.3640    0.0000 C   0  0
   10.8340  -13.7760    0.0000 C   0  0
   11.5480  -13.3640    0.0000 C   0  0
   12.2630  -13.7760    0.0000 C   0  0
   12.9770  -13.3640    0.0000 C   0  0
   13.6920  -13.7760    0.0000 C   0  0
   14.4060  -13.3640    0.0000 C   0  0
   15.1210  -13.7760    0.0000 C   0  0
   15.8350  -13.3640    0.0000 C   0  0
   16.5500  -13.7760    0.0000 C   0  0
   17.2640  -13.3640    0.0000 C   0  0
   17.2640  -12.5390    0.0000 O   0  0
   22.9800  -17.4890    0.0000 C   0  0
   22.2650  -17.0760    0.0000 C   0  0
   22.2650  -16.2510    0.0000 C   0  0
   22.9800  -15.8390    0.0000 C   0  0
   22.9800  -15.0140    0.0000 C   0  0
   23.6940  -14.6010    0.0000 C   0  0
   24.4090  -15.0140    0.0000 C   0  0
   24.4090  -15.8390    0.0000 C   0  0
   25.1230  -16.2510    0.0000 C   0  0
   25.1230  -17.0760    0.0000 C   0  0
   24.4090  -17.4890    0.0000 C   0  0
   24.4090  -18.3140    0.0000 C   0  0
   23.6940  -18.7260    0.0000 C   0  0
   22.9800  -18.3140    0.0000 C   0  0
   22.2650  -18.7260    0.0000 C   0  0
   21.5510  -18.3140    0.0000 C   0  0
   21.5510  -17.4890    0.0000 C   0  0
   20.8360  -17.0760    0.0000 C   0  0
   20.8360  -16.2510    0.0000 C   0  0
   20.1220  -15.8390    0.0000 C   0  0
   19.4070  -16.2510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 62  1  0
  5 41  1  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Source_Id>
HMDB10441

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17049

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   36.3720   -4.7600    0.0000 C   0  0
   35.6570   -4.3470    0.0000 C   0  0  1  0  0  0
   34.9430   -4.7600    0.0000 C   0  0
   37.0860   -4.3470    0.0000 O   0  0
   34.2280   -4.3470    0.0000 O   0  0
   35.6570   -3.5220    0.0000 O   0  0
   30.6560   -5.5840    0.0000 C   0  0
   29.9410   -5.9970    0.0000 C   0  0
   29.2270   -5.5840    0.0000 C   0  0
   28.5120   -5.9970    0.0000 C   0  0
   27.7980   -5.5840    0.0000 C   0  0
   27.0830   -5.9970    0.0000 C   0  0
   26.3690   -5.5840    0.0000 C   0  0
   26.3690   -4.7600    0.0000 C   0  0
   27.0830   -4.3470    0.0000 C   0  0
   27.7980   -4.7600    0.0000 C   0  0
   28.5120   -4.3470    0.0000 C   0  0
   29.2270   -4.7600    0.0000 C   0  0
   29.9410   -4.3470    0.0000 C   0  0
   30.6560   -4.7600    0.0000 C   0  0
   31.3700   -4.3470    0.0000 C   0  0
   32.0850   -4.7600    0.0000 C   0  0
   32.7990   -4.3470    0.0000 C   0  0
   33.5140   -4.7600    0.0000 C   0  0
   33.5140   -5.5840    0.0000 O   0  0
   34.9430    2.6660    0.0000 C   0  0
   35.6570    3.0780    0.0000 C   0  0
   36.3720    2.6660    0.0000 C   0  0
   37.0860    3.0780    0.0000 C   0  0
   37.8000    2.6660    0.0000 C   0  0
   38.5150    3.0780    0.0000 C   0  0
   39.2290    2.6660    0.0000 C   0  0
   39.2290    1.8400    0.0000 C   0  0
   38.5150    1.4280    0.0000 C   0  0
   38.5150    0.6030    0.0000 C   0  0
   37.8000    0.1900    0.0000 C   0  0
   37.8000   -0.6340    0.0000 C   0  0
   37.0860   -1.0470    0.0000 C   0  0
   37.0860   -1.8720    0.0000 C   0  0
   36.3720   -2.2840    0.0000 C   0  0
   36.3720   -3.1100    0.0000 C   0  0
   37.0860   -3.5220    0.0000 O   0  0
   43.5160   -0.6340    0.0000 C   0  0
   44.2310   -1.0470    0.0000 C   0  0
   44.2310   -1.8720    0.0000 C   0  0
   44.9450   -2.2840    0.0000 C   0  0
   44.9450   -3.1100    0.0000 C   0  0
   45.6600   -3.5220    0.0000 C   0  0
   45.6600   -4.3470    0.0000 C   0  0
   44.9450   -4.7600    0.0000 C   0  0
   44.2310   -4.3470    0.0000 C   0  0
   43.5160   -4.7600    0.0000 C   0  0
   42.8020   -4.3470    0.0000 C   0  0
   42.0870   -4.7600    0.0000 C   0  0
   41.3730   -4.3470    0.0000 C   0  0
   40.6580   -4.7600    0.0000 C   0  0
   39.9440   -4.3470    0.0000 C   0  0
   39.2290   -4.7600    0.0000 C   0  0
   38.5150   -4.3470    0.0000 C   0  0
   37.8000   -4.7600    0.0000 C   0  0
   37.8000   -5.5840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3]

> <Source_Id>
HMDB10442

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17050

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   36.0720   -4.7480    0.0000 C   0  0
   35.3580   -4.3360    0.0000 C   0  0  1  0  0  0
   34.6430   -4.7480    0.0000 C   0  0
   36.7870   -4.3360    0.0000 O   0  0
   33.9290   -4.3360    0.0000 O   0  0
   35.3580   -3.5100    0.0000 O   0  0
   30.3560   -5.5730    0.0000 C   0  0
   29.6420   -5.9860    0.0000 C   0  0
   28.9270   -5.5730    0.0000 C   0  0
   28.2130   -5.9860    0.0000 C   0  0
   27.4980   -5.5730    0.0000 C   0  0
   26.7840   -5.9860    0.0000 C   0  0
   26.0700   -5.5730    0.0000 C   0  0
   26.0700   -4.7480    0.0000 C   0  0
   26.7840   -4.3360    0.0000 C   0  0
   27.4980   -4.7480    0.0000 C   0  0
   28.2130   -4.3360    0.0000 C   0  0
   28.9270   -4.7480    0.0000 C   0  0
   29.6420   -4.3360    0.0000 C   0  0
   30.3560   -4.7480    0.0000 C   0  0
   31.0710   -4.3360    0.0000 C   0  0
   31.7850   -4.7480    0.0000 C   0  0
   32.5000   -4.3360    0.0000 C   0  0
   33.2140   -4.7480    0.0000 C   0  0
   33.2140   -5.5730    0.0000 O   0  0
   34.6430    2.6770    0.0000 C   0  0
   35.3580    3.0900    0.0000 C   0  0
   36.0720    2.6770    0.0000 C   0  0
   36.7870    3.0900    0.0000 C   0  0
   37.5010    2.6770    0.0000 C   0  0
   38.2160    3.0900    0.0000 C   0  0
   38.9300    2.6770    0.0000 C   0  0
   38.9300    1.8520    0.0000 C   0  0
   38.2160    1.4400    0.0000 C   0  0
   38.2160    0.6140    0.0000 C   0  0
   37.5010    0.2020    0.0000 C   0  0
   37.5010   -0.6230    0.0000 C   0  0
   36.7870   -1.0360    0.0000 C   0  0
   36.7870   -1.8600    0.0000 C   0  0
   36.0720   -2.2730    0.0000 C   0  0
   36.0720   -3.0980    0.0000 C   0  0
   36.7870   -3.5100    0.0000 O   0  0
   41.0730    0.6140    0.0000 C   0  0
   41.7880    0.2020    0.0000 C   0  0
   41.7880   -0.6230    0.0000 C   0  0
   42.5020   -1.0360    0.0000 C   0  0
   42.5020   -1.8600    0.0000 C   0  0
   43.2170   -2.2730    0.0000 C   0  0
   43.2170   -3.0980    0.0000 C   0  0
   43.9310   -3.5100    0.0000 C   0  0
   43.9310   -4.3360    0.0000 C   0  0
   43.2170   -4.7480    0.0000 C   0  0
   42.5020   -4.3360    0.0000 C   0  0
   41.7880   -4.7480    0.0000 C   0  0
   41.0730   -4.3360    0.0000 C   0  0
   40.3590   -4.7480    0.0000 C   0  0
   39.6440   -4.3360    0.0000 C   0  0
   38.9300   -4.7480    0.0000 C   0  0
   38.2160   -4.3360    0.0000 C   0  0
   37.5010   -4.7480    0.0000 C   0  0
   37.5010   -5.5730    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6]

> <Source_Id>
HMDB10443

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17051

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   36.2120   -4.8060    0.0000 C   0  0
   35.4970   -4.3930    0.0000 C   0  0  1  0  0  0
   34.7830   -4.8060    0.0000 C   0  0
   36.9260   -4.3930    0.0000 O   0  0
   34.0680   -4.3930    0.0000 O   0  0
   35.4970   -3.5680    0.0000 O   0  0
   30.4960   -5.6310    0.0000 C   0  0
   29.7820   -6.0430    0.0000 C   0  0
   29.0670   -5.6310    0.0000 C   0  0
   28.3530   -6.0430    0.0000 C   0  0
   27.6380   -5.6310    0.0000 C   0  0
   26.9240   -6.0430    0.0000 C   0  0
   26.2090   -5.6310    0.0000 C   0  0
   26.2090   -4.8060    0.0000 C   0  0
   26.9240   -4.3930    0.0000 C   0  0
   27.6380   -4.8060    0.0000 C   0  0
   28.3530   -4.3930    0.0000 C   0  0
   29.0670   -4.8060    0.0000 C   0  0
   29.7820   -4.3930    0.0000 C   0  0
   30.4960   -4.8060    0.0000 C   0  0
   31.2100   -4.3930    0.0000 C   0  0
   31.9250   -4.8060    0.0000 C   0  0
   32.6400   -4.3930    0.0000 C   0  0
   33.3540   -4.8060    0.0000 C   0  0
   33.3540   -5.6310    0.0000 O   0  0
   34.7830    2.6190    0.0000 C   0  0
   35.4970    3.0320    0.0000 C   0  0
   36.2120    2.6190    0.0000 C   0  0
   36.9260    3.0320    0.0000 C   0  0
   37.6410    2.6190    0.0000 C   0  0
   38.3550    3.0320    0.0000 C   0  0
   39.0700    2.6190    0.0000 C   0  0
   39.0700    1.7940    0.0000 C   0  0
   38.3550    1.3820    0.0000 C   0  0
   38.3550    0.5570    0.0000 C   0  0
   37.6410    0.1440    0.0000 C   0  0
   37.6410   -0.6810    0.0000 C   0  0
   36.9260   -1.0930    0.0000 C   0  0
   36.9260   -1.9180    0.0000 C   0  0
   36.2120   -2.3310    0.0000 C   0  0
   36.2120   -3.1560    0.0000 C   0  0
   36.9260   -3.5680    0.0000 O   0  0
   41.2130   -1.9180    0.0000 C   0  0
   41.9280   -2.3310    0.0000 C   0  0
   42.6420   -1.9180    0.0000 C   0  0
   43.3570   -2.3310    0.0000 C   0  0
   44.0710   -1.9180    0.0000 C   0  0
   44.7860   -2.3310    0.0000 C   0  0
   44.7860   -3.1560    0.0000 C   0  0
   44.0710   -3.5680    0.0000 C   0  0
   44.0710   -4.3930    0.0000 C   0  0
   43.3570   -4.8060    0.0000 C   0  0
   42.6420   -4.3930    0.0000 C   0  0
   41.9280   -4.8060    0.0000 C   0  0
   41.2130   -4.3930    0.0000 C   0  0
   40.4990   -4.8060    0.0000 C   0  0
   39.7840   -4.3930    0.0000 C   0  0
   39.0700   -4.8060    0.0000 C   0  0
   38.3550   -4.3930    0.0000 C   0  0
   37.6410   -4.8060    0.0000 C   0  0
   37.6410   -5.6310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10444

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17052

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   42.2280   -3.2200    0.0000 C   0  0
   41.5130   -2.8080    0.0000 C   0  0  1  0  0  0
   41.5130   -1.9830    0.0000 C   0  0
   42.9420   -2.8080    0.0000 O   0  0
   40.7990   -1.5700    0.0000 O   0  0
   40.7990   -3.2200    0.0000 O   0  0
   34.3680    2.1420    0.0000 C   0  0
   34.3680    2.9670    0.0000 C   0  0
   35.0830    3.3800    0.0000 C   0  0
   35.0830    4.2050    0.0000 C   0  0
   35.7970    4.6170    0.0000 C   0  0
   35.7970    5.4420    0.0000 C   0  0
   36.5120    5.8550    0.0000 C   0  0
   37.2260    5.4420    0.0000 C   0  0
   37.2260    4.6170    0.0000 C   0  0
   37.9410    4.2050    0.0000 C   0  0
   37.9410    3.3800    0.0000 C   0  0
   38.6550    2.9670    0.0000 C   0  0
   38.6550    2.1420    0.0000 C   0  0
   39.3700    1.7300    0.0000 C   0  0
   39.3700    0.9050    0.0000 C   0  0
   40.0840    0.4920    0.0000 C   0  0
   40.0840   -0.3330    0.0000 C   0  0
   40.7990   -0.7450    0.0000 C   0  0
   41.5130   -0.3330    0.0000 O   0  0
   27.9380   -3.2200    0.0000 C   0  0
   28.6530   -2.8080    0.0000 C   0  0
   29.3670   -3.2200    0.0000 C   0  0
   30.0820   -2.8080    0.0000 C   0  0
   30.7960   -3.2200    0.0000 C   0  0
   31.5100   -2.8080    0.0000 C   0  0
   32.2250   -3.2200    0.0000 C   0  0
   32.9400   -2.8080    0.0000 C   0  0
   33.6540   -3.2200    0.0000 C   0  0
   34.3680   -2.8080    0.0000 C   0  0
   35.0830   -3.2200    0.0000 C   0  0
   35.7970   -2.8080    0.0000 C   0  0
   36.5120   -3.2200    0.0000 C   0  0
   37.2260   -2.8080    0.0000 C   0  0
   37.9410   -3.2200    0.0000 C   0  0
   38.6550   -2.8080    0.0000 C   0  0
   39.3700   -3.2200    0.0000 C   0  0
   40.0840   -2.8080    0.0000 C   0  0
   40.0840   -1.9830    0.0000 O   0  0
   49.3720    0.9050    0.0000 C   0  0
   50.0870    0.4920    0.0000 C   0  0
   50.0870   -0.3330    0.0000 C   0  0
   50.8010   -0.7450    0.0000 C   0  0
   50.8010   -1.5700    0.0000 C   0  0
   51.5160   -1.9830    0.0000 C   0  0
   51.5160   -2.8080    0.0000 C   0  0
   50.8010   -3.2200    0.0000 C   0  0
   50.0870   -2.8080    0.0000 C   0  0
   49.3720   -3.2200    0.0000 C   0  0
   48.6580   -2.8080    0.0000 C   0  0
   47.9430   -3.2200    0.0000 C   0  0
   47.2290   -2.8080    0.0000 C   0  0
   46.5140   -3.2200    0.0000 C   0  0
   45.8000   -2.8080    0.0000 C   0  0
   45.0860   -3.2200    0.0000 C   0  0
   44.3710   -2.8080    0.0000 C   0  0
   43.6560   -3.2200    0.0000 C   0  0
   43.6560   -4.0450    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/18:0/18:1(11Z))[iso3]

> <Source_Id>
HMDB10445

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/18:0/18:1(11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17053

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   35.3310  -12.2310    0.0000 C   0  0
   35.3310  -13.0560    0.0000 C   0  0  1  0  0  0
   34.6170  -13.4690    0.0000 C   0  0
   34.6170  -11.8190    0.0000 O   0  0
   33.9020  -13.0560    0.0000 O   0  0
   36.0460  -13.4690    0.0000 O   0  0
   30.3300  -14.2940    0.0000 C   0  0
   29.6160  -14.7060    0.0000 C   0  0
   28.9010  -14.2940    0.0000 C   0  0
   28.1870  -14.7060    0.0000 C   0  0
   27.4720  -14.2940    0.0000 C   0  0
   26.7580  -14.7060    0.0000 C   0  0
   26.0430  -14.2940    0.0000 C   0  0
   26.0430  -13.4690    0.0000 C   0  0
   26.7580  -13.0560    0.0000 C   0  0
   27.4720  -13.4690    0.0000 C   0  0
   28.1870  -13.0560    0.0000 C   0  0
   28.9010  -13.4690    0.0000 C   0  0
   29.6160  -13.0560    0.0000 C   0  0
   30.3300  -13.4690    0.0000 C   0  0
   31.0440  -13.0560    0.0000 C   0  0
   31.7590  -13.4690    0.0000 C   0  0
   32.4740  -13.0560    0.0000 C   0  0
   33.1880  -13.4690    0.0000 C   0  0
   33.1880  -14.2940    0.0000 O   0  0
   48.9060  -13.4690    0.0000 C   0  0
   48.1920  -13.0560    0.0000 C   0  0
   47.4770  -13.4690    0.0000 C   0  0
   46.7630  -13.0560    0.0000 C   0  0
   46.0480  -13.4690    0.0000 C   0  0
   45.3340  -13.0560    0.0000 C   0  0
   44.6200  -13.4690    0.0000 C   0  0
   43.9050  -13.0560    0.0000 C   0  0
   43.1900  -13.4690    0.0000 C   0  0
   42.4760  -13.0560    0.0000 C   0  0
   41.7620  -13.4690    0.0000 C   0  0
   41.0470  -13.0560    0.0000 C   0  0
   40.3330  -13.4690    0.0000 C   0  0
   39.6180  -13.0560    0.0000 C   0  0
   38.9040  -13.4690    0.0000 C   0  0
   38.1890  -13.0560    0.0000 C   0  0
   37.4750  -13.4690    0.0000 C   0  0
   36.7600  -13.0560    0.0000 C   0  0
   36.7600  -12.2310    0.0000 O   0  0
   28.1870  -10.5810    0.0000 C   0  0
   28.1870   -9.7560    0.0000 C   0  0
   28.9010   -9.3440    0.0000 C   0  0
   28.9010   -8.5190    0.0000 C   0  0
   29.6160   -8.1060    0.0000 C   0  0
   29.6160   -7.2810    0.0000 C   0  0
   30.3300   -6.8690    0.0000 C   0  0
   30.3300   -6.0440    0.0000 C   0  0
   31.0440   -5.6310    0.0000 C   0  0
   31.7590   -6.0440    0.0000 C   0  0
   31.7590   -6.8690    0.0000 C   0  0
   32.4740   -7.2810    0.0000 C   0  0
   32.4740   -8.1060    0.0000 C   0  0
   33.1880   -8.5190    0.0000 C   0  0
   33.1880   -9.3440    0.0000 C   0  0
   33.9020   -9.7560    0.0000 C   0  0
   33.9020  -10.5810    0.0000 C   0  0
   34.6170  -10.9940    0.0000 C   0  0
   35.3310  -10.5810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/18:0/18:1(9Z))[iso6]

> <Source_Id>
HMDB10446

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/18:0/18:1(9Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17054

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   35.4470  -12.1420    0.0000 C   0  0
   35.4470  -12.9670    0.0000 C   0  0  1  0  0  0
   34.7330  -13.3790    0.0000 C   0  0
   34.7330  -11.7290    0.0000 O   0  0
   34.0180  -12.9670    0.0000 O   0  0
   36.1620  -13.3790    0.0000 O   0  0
   30.4460  -14.2040    0.0000 C   0  0
   29.7320  -14.6170    0.0000 C   0  0
   29.0170  -14.2040    0.0000 C   0  0
   28.3030  -14.6170    0.0000 C   0  0
   27.5880  -14.2040    0.0000 C   0  0
   26.8740  -14.6170    0.0000 C   0  0
   26.1590  -14.2040    0.0000 C   0  0
   26.1590  -13.3790    0.0000 C   0  0
   26.8740  -12.9670    0.0000 C   0  0
   27.5880  -13.3790    0.0000 C   0  0
   28.3030  -12.9670    0.0000 C   0  0
   29.0170  -13.3790    0.0000 C   0  0
   29.7320  -12.9670    0.0000 C   0  0
   30.4460  -13.3790    0.0000 C   0  0
   31.1610  -12.9670    0.0000 C   0  0
   31.8750  -13.3790    0.0000 C   0  0
   32.5900  -12.9670    0.0000 C   0  0
   33.3040  -13.3790    0.0000 C   0  0
   33.3040  -14.2040    0.0000 O   0  0
   49.0220  -13.3790    0.0000 C   0  0
   48.3080  -12.9670    0.0000 C   0  0
   47.5930  -13.3790    0.0000 C   0  0
   46.8790  -12.9670    0.0000 C   0  0
   46.1640  -13.3790    0.0000 C   0  0
   45.4500  -12.9670    0.0000 C   0  0
   44.7360  -13.3790    0.0000 C   0  0
   44.0210  -12.9670    0.0000 C   0  0
   43.3070  -13.3790    0.0000 C   0  0
   42.5920  -12.9670    0.0000 C   0  0
   41.8780  -13.3790    0.0000 C   0  0
   41.1630  -12.9670    0.0000 C   0  0
   40.4490  -13.3790    0.0000 C   0  0
   39.7340  -12.9670    0.0000 C   0  0
   39.0200  -13.3790    0.0000 C   0  0
   38.3050  -12.9670    0.0000 C   0  0
   37.5910  -13.3790    0.0000 C   0  0
   36.8760  -12.9670    0.0000 C   0  0
   36.8760  -12.1420    0.0000 O   0  0
   30.4460   -9.2540    0.0000 C   0  0
   30.4460   -8.4290    0.0000 C   0  0
   29.7320   -8.0170    0.0000 C   0  0
   29.7320   -7.1920    0.0000 C   0  0
   29.0170   -6.7790    0.0000 C   0  0
   29.0170   -5.9540    0.0000 C   0  0
   29.7320   -5.5420    0.0000 C   0  0
   30.4460   -5.9540    0.0000 C   0  0
   31.1610   -5.5420    0.0000 C   0  0
   31.8750   -5.9540    0.0000 C   0  0
   31.8750   -6.7790    0.0000 C   0  0
   32.5900   -7.1920    0.0000 C   0  0
   32.5900   -8.0170    0.0000 C   0  0
   33.3040   -8.4290    0.0000 C   0  0
   33.3040   -9.2540    0.0000 C   0  0
   34.0180   -9.6670    0.0000 C   0  0
   34.0180  -10.4920    0.0000 C   0  0
   34.7330  -10.9040    0.0000 C   0  0
   35.4470  -10.4920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(11Z)/18:0/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10447

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(11Z)/18:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17055

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   37.7290   -4.3160    0.0000 C   0  0
   37.0140   -3.9030    0.0000 C   0  0  1  0  0  0
   37.0140   -3.0780    0.0000 C   0  0
   38.4430   -3.9030    0.0000 O   0  0
   36.3000   -2.6660    0.0000 O   0  0
   36.3000   -4.3160    0.0000 O   0  0
   29.8700   -1.4280    0.0000 C   0  0
   29.8700   -0.6030    0.0000 C   0  0
   30.5840   -0.1910    0.0000 C   0  0
   30.5840    0.6340    0.0000 C   0  0
   31.2990    1.0470    0.0000 C   0  0
   31.2990    1.8720    0.0000 C   0  0
   32.0130    2.2840    0.0000 C   0  0
   32.0130    3.1090    0.0000 C   0  0
   32.7280    3.5220    0.0000 C   0  0
   33.4420    3.1090    0.0000 C   0  0
   33.4420    2.2840    0.0000 C   0  0
   34.1570    1.8720    0.0000 C   0  0
   34.1570    1.0470    0.0000 C   0  0
   34.8710    0.6340    0.0000 C   0  0
   34.8710   -0.1910    0.0000 C   0  0
   35.5860   -0.6030    0.0000 C   0  0
   35.5860   -1.4280    0.0000 C   0  0
   36.3000   -1.8410    0.0000 C   0  0
   37.0140   -1.4280    0.0000 O   0  0
   26.2970   -4.3160    0.0000 C   0  0
   27.0120   -3.9030    0.0000 C   0  0
   27.7260   -4.3160    0.0000 C   0  0
   28.4410   -3.9030    0.0000 C   0  0
   29.1550   -4.3160    0.0000 C   0  0
   29.8700   -3.9030    0.0000 C   0  0
   30.5840   -4.3160    0.0000 C   0  0
   31.2990   -3.9030    0.0000 C   0  0
   32.0130   -4.3160    0.0000 C   0  0
   32.7280   -3.9030    0.0000 C   0  0
   33.4420   -4.3160    0.0000 C   0  0
   34.1570   -3.9030    0.0000 C   0  0
   34.8710   -4.3160    0.0000 C   0  0
   35.5860   -3.9030    0.0000 C   0  0
   35.5860   -3.0780    0.0000 O   0  0
   42.7300    1.0470    0.0000 C   0  0
   43.4450    0.6340    0.0000 C   0  0
   43.4450   -0.1910    0.0000 C   0  0
   44.1590   -0.6030    0.0000 C   0  0
   44.1590   -1.4280    0.0000 C   0  0
   44.8740   -1.8410    0.0000 C   0  0
   44.8740   -2.6660    0.0000 C   0  0
   45.5880   -3.0780    0.0000 C   0  0
   45.5880   -3.9030    0.0000 C   0  0
   44.8740   -4.3160    0.0000 C   0  0
   44.1590   -3.9030    0.0000 C   0  0
   43.4450   -4.3160    0.0000 C   0  0
   42.7300   -3.9030    0.0000 C   0  0
   42.0160   -4.3160    0.0000 C   0  0
   41.3010   -3.9030    0.0000 C   0  0
   40.5870   -4.3160    0.0000 C   0  0
   39.8720   -3.9030    0.0000 C   0  0
   39.1580   -4.3160    0.0000 C   0  0
   39.1580   -5.1410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/14:0/18:1(9Z))[iso3]

> <Source_Id>
HMDB10448

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/14:0/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17056

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   37.8730   -4.3750    0.0000 C   0  0
   37.1590   -3.9630    0.0000 C   0  0  1  0  0  0
   37.1590   -3.1380    0.0000 C   0  0
   38.5880   -3.9630    0.0000 O   0  0
   36.4440   -2.7250    0.0000 O   0  0
   36.4440   -4.3750    0.0000 O   0  0
   30.0140   -1.4880    0.0000 C   0  0
   30.0140   -0.6630    0.0000 C   0  0
   30.7290   -0.2500    0.0000 C   0  0
   30.7290    0.5750    0.0000 C   0  0
   31.4430    0.9870    0.0000 C   0  0
   31.4430    1.8120    0.0000 C   0  0
   32.1580    2.2250    0.0000 C   0  0
   32.1580    3.0500    0.0000 C   0  0
   32.8720    3.4620    0.0000 C   0  0
   33.5860    3.0500    0.0000 C   0  0
   33.5860    2.2250    0.0000 C   0  0
   34.3010    1.8120    0.0000 C   0  0
   34.3010    0.9870    0.0000 C   0  0
   35.0150    0.5750    0.0000 C   0  0
   35.0150   -0.2500    0.0000 C   0  0
   35.7300   -0.6630    0.0000 C   0  0
   35.7300   -1.4880    0.0000 C   0  0
   36.4440   -1.9000    0.0000 C   0  0
   37.1590   -1.4880    0.0000 O   0  0
   26.4420   -4.3750    0.0000 C   0  0
   27.1560   -3.9630    0.0000 C   0  0
   27.8710   -4.3750    0.0000 C   0  0
   28.5850   -3.9630    0.0000 C   0  0
   29.3000   -4.3750    0.0000 C   0  0
   30.0140   -3.9630    0.0000 C   0  0
   30.7290   -4.3750    0.0000 C   0  0
   31.4430   -3.9630    0.0000 C   0  0
   32.1580   -4.3750    0.0000 C   0  0
   32.8720   -3.9630    0.0000 C   0  0
   33.5860   -4.3750    0.0000 C   0  0
   34.3010   -3.9630    0.0000 C   0  0
   35.0150   -4.3750    0.0000 C   0  0
   35.7300   -3.9630    0.0000 C   0  0
   35.7300   -3.1380    0.0000 O   0  0
   42.8750   -1.4880    0.0000 C   0  0
   43.5890   -1.9000    0.0000 C   0  0
   44.3040   -1.4880    0.0000 C   0  0
   45.0180   -1.9000    0.0000 C   0  0
   45.7320   -1.4880    0.0000 C   0  0
   46.4470   -1.9000    0.0000 C   0  0
   46.4470   -2.7250    0.0000 C   0  0
   45.7320   -3.1380    0.0000 C   0  0
   45.7320   -3.9630    0.0000 C   0  0
   45.0180   -4.3750    0.0000 C   0  0
   44.3040   -3.9630    0.0000 C   0  0
   43.5890   -4.3750    0.0000 C   0  0
   42.8750   -3.9630    0.0000 C   0  0
   42.1600   -4.3750    0.0000 C   0  0
   41.4460   -3.9630    0.0000 C   0  0
   40.7310   -4.3750    0.0000 C   0  0
   40.0170   -3.9630    0.0000 C   0  0
   39.3020   -4.3750    0.0000 C   0  0
   39.3020   -5.2000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10449

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17057

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   32.2820  -11.4840    0.0000 C   0  0
   32.2820  -12.3090    0.0000 C   0  0  1  0  0  0
   31.5670  -12.7220    0.0000 C   0  0
   31.5670  -11.0720    0.0000 O   0  0
   30.8530  -12.3090    0.0000 O   0  0
   32.9960  -12.7220    0.0000 O   0  0
   29.4240  -14.7840    0.0000 C   0  0
   29.4240  -13.9590    0.0000 C   0  0
   28.7090  -13.5460    0.0000 C   0  0
   27.9950  -13.9590    0.0000 C   0  0
   27.2800  -13.5460    0.0000 C   0  0
   26.5660  -13.9590    0.0000 C   0  0
   25.8510  -13.5460    0.0000 C   0  0
   25.1370  -13.9590    0.0000 C   0  0
   24.4220  -13.5460    0.0000 C   0  0
   24.4220  -12.7220    0.0000 C   0  0
   25.1370  -12.3090    0.0000 C   0  0
   25.8510  -12.7220    0.0000 C   0  0
   26.5660  -12.3090    0.0000 C   0  0
   27.2800  -12.7220    0.0000 C   0  0
   27.9950  -12.3090    0.0000 C   0  0
   28.7090  -12.7220    0.0000 C   0  0
   29.4240  -12.3090    0.0000 C   0  0
   30.1380  -12.7220    0.0000 C   0  0
   30.1380  -13.5460    0.0000 O   0  0
   42.9990  -12.7220    0.0000 C   0  0
   42.2840  -12.3090    0.0000 C   0  0
   41.5700  -12.7220    0.0000 C   0  0
   40.8550  -12.3090    0.0000 C   0  0
   40.1410  -12.7220    0.0000 C   0  0
   39.4260  -12.3090    0.0000 C   0  0
   38.7120  -12.7220    0.0000 C   0  0
   37.9970  -12.3090    0.0000 C   0  0
   37.2830  -12.7220    0.0000 C   0  0
   36.5680  -12.3090    0.0000 C   0  0
   35.8540  -12.7220    0.0000 C   0  0
   35.1400  -12.3090    0.0000 C   0  0
   34.4250  -12.7220    0.0000 C   0  0
   33.7110  -12.3090    0.0000 C   0  0
   33.7110  -11.4840    0.0000 O   0  0
   28.7090   -8.5960    0.0000 C   0  0
   29.4240   -9.0090    0.0000 C   0  0
   29.4240   -9.8340    0.0000 C   0  0
   28.7090  -10.2460    0.0000 C   0  0
   28.7090  -11.0720    0.0000 C   0  0
   27.9950  -11.4840    0.0000 C   0  0
   27.2800  -11.0720    0.0000 C   0  0
   27.2800  -10.2460    0.0000 C   0  0
   26.5660   -9.8340    0.0000 C   0  0
   26.5660   -9.0090    0.0000 C   0  0
   27.2800   -8.5960    0.0000 C   0  0
   27.2800   -7.7720    0.0000 C   0  0
   27.9950   -7.3590    0.0000 C   0  0
   28.7090   -7.7720    0.0000 C   0  0
   29.4240   -7.3590    0.0000 C   0  0
   30.1380   -7.7720    0.0000 C   0  0
   30.1380   -8.5960    0.0000 C   0  0
   30.8530   -9.0090    0.0000 C   0  0
   30.8530   -9.8340    0.0000 C   0  0
   31.5670  -10.2460    0.0000 C   0  0
   32.2820   -9.8340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Source_Id>
HMDB10450

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17058

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   40.0680   -3.8470    0.0000 C   0  0
   39.3530   -3.4350    0.0000 C   0  0  1  0  0  0
   39.3530   -2.6100    0.0000 C   0  0
   40.7820   -3.4350    0.0000 O   0  0
   38.6390   -2.1970    0.0000 O   0  0
   38.6390   -3.8470    0.0000 O   0  0
   32.2080   -0.9600    0.0000 C   0  0
   32.2080   -0.1350    0.0000 C   0  0
   32.9230    0.2780    0.0000 C   0  0
   32.9230    1.1030    0.0000 C   0  0
   33.6380    1.5150    0.0000 C   0  0
   33.6380    2.3400    0.0000 C   0  0
   34.3520    2.7530    0.0000 C   0  0
   34.3520    3.5780    0.0000 C   0  0
   35.0660    3.9900    0.0000 C   0  0
   35.7810    3.5780    0.0000 C   0  0
   35.7810    2.7530    0.0000 C   0  0
   36.4950    2.3400    0.0000 C   0  0
   36.4950    1.5150    0.0000 C   0  0
   37.2100    1.1030    0.0000 C   0  0
   37.2100    0.2780    0.0000 C   0  0
   37.9240   -0.1350    0.0000 C   0  0
   37.9240   -0.9600    0.0000 C   0  0
   38.6390   -1.3720    0.0000 C   0  0
   39.3530   -0.9600    0.0000 O   0  0
   27.2070   -3.8470    0.0000 C   0  0
   27.9220   -3.4350    0.0000 C   0  0
   28.6360   -3.8470    0.0000 C   0  0
   29.3510   -3.4350    0.0000 C   0  0
   30.0650   -3.8470    0.0000 C   0  0
   30.7800   -3.4350    0.0000 C   0  0
   31.4940   -3.8470    0.0000 C   0  0
   32.2080   -3.4350    0.0000 C   0  0
   32.9230   -3.8470    0.0000 C   0  0
   33.6380   -3.4350    0.0000 C   0  0
   34.3520   -3.8470    0.0000 C   0  0
   35.0660   -3.4350    0.0000 C   0  0
   35.7810   -3.8470    0.0000 C   0  0
   36.4950   -3.4350    0.0000 C   0  0
   37.2100   -3.8470    0.0000 C   0  0
   37.9240   -3.4350    0.0000 C   0  0
   37.9240   -2.6100    0.0000 O   0  0
   45.7840    0.2780    0.0000 C   0  0
   46.4980   -0.1350    0.0000 C   0  0
   47.2120    0.2780    0.0000 C   0  0
   47.9270   -0.1350    0.0000 C   0  0
   47.9270   -0.9600    0.0000 C   0  0
   48.6410   -1.3720    0.0000 C   0  0
   48.6410   -2.1970    0.0000 C   0  0
   47.9270   -2.6100    0.0000 C   0  0
   47.9270   -3.4350    0.0000 C   0  0
   47.2120   -3.8470    0.0000 C   0  0
   46.4980   -3.4350    0.0000 C   0  0
   45.7840   -3.8470    0.0000 C   0  0
   45.0690   -3.4350    0.0000 C   0  0
   44.3540   -3.8470    0.0000 C   0  0
   43.6400   -3.4350    0.0000 C   0  0
   42.9260   -3.8470    0.0000 C   0  0
   42.2110   -3.4350    0.0000 C   0  0
   41.4970   -3.8470    0.0000 C   0  0
   41.4970   -4.6720    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10451

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17059

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   40.3240   -3.6900    0.0000 C   0  0
   39.6100   -3.2780    0.0000 C   0  0  1  0  0  0
   39.6100   -2.4530    0.0000 C   0  0
   41.0380   -3.2780    0.0000 O   0  0
   38.8950   -2.0400    0.0000 O   0  0
   38.8950   -3.6900    0.0000 O   0  0
   32.4650   -0.8030    0.0000 C   0  0
   32.4650    0.0220    0.0000 C   0  0
   33.1790    0.4350    0.0000 C   0  0
   33.1790    1.2600    0.0000 C   0  0
   33.8940    1.6720    0.0000 C   0  0
   33.8940    2.4970    0.0000 C   0  0
   34.6080    2.9100    0.0000 C   0  0
   34.6080    3.7350    0.0000 C   0  0
   35.3230    4.1470    0.0000 C   0  0
   36.0370    3.7350    0.0000 C   0  0
   36.0370    2.9100    0.0000 C   0  0
   36.7520    2.4970    0.0000 C   0  0
   36.7520    1.6720    0.0000 C   0  0
   37.4660    1.2600    0.0000 C   0  0
   37.4660    0.4350    0.0000 C   0  0
   38.1810    0.0220    0.0000 C   0  0
   38.1810   -0.8030    0.0000 C   0  0
   38.8950   -1.2150    0.0000 C   0  0
   39.6100   -0.8030    0.0000 O   0  0
   27.4640   -3.6900    0.0000 C   0  0
   28.1780   -3.2780    0.0000 C   0  0
   28.8920   -3.6900    0.0000 C   0  0
   29.6070   -3.2780    0.0000 C   0  0
   30.3220   -3.6900    0.0000 C   0  0
   31.0360   -3.2780    0.0000 C   0  0
   31.7500   -3.6900    0.0000 C   0  0
   32.4650   -3.2780    0.0000 C   0  0
   33.1790   -3.6900    0.0000 C   0  0
   33.8940   -3.2780    0.0000 C   0  0
   34.6080   -3.6900    0.0000 C   0  0
   35.3230   -3.2780    0.0000 C   0  0
   36.0370   -3.6900    0.0000 C   0  0
   36.7520   -3.2780    0.0000 C   0  0
   37.4660   -3.6900    0.0000 C   0  0
   38.1810   -3.2780    0.0000 C   0  0
   38.1810   -2.4530    0.0000 O   0  0
   46.7540   -0.8030    0.0000 C   0  0
   47.4690   -1.2150    0.0000 C   0  0
   48.1830   -0.8030    0.0000 C   0  0
   48.8980   -1.2150    0.0000 C   0  0
   49.6120   -0.8030    0.0000 C   0  0
   50.3270   -1.2150    0.0000 C   0  0
   50.3270   -2.0400    0.0000 C   0  0
   49.6120   -2.4530    0.0000 C   0  0
   49.6120   -3.2780    0.0000 C   0  0
   48.8980   -3.6900    0.0000 C   0  0
   48.1830   -3.2780    0.0000 C   0  0
   47.4690   -3.6900    0.0000 C   0  0
   46.7540   -3.2780    0.0000 C   0  0
   46.0400   -3.6900    0.0000 C   0  0
   45.3250   -3.2780    0.0000 C   0  0
   44.6110   -3.6900    0.0000 C   0  0
   43.8960   -3.2780    0.0000 C   0  0
   43.1820   -3.6900    0.0000 C   0  0
   42.4680   -3.2780    0.0000 C   0  0
   41.7530   -3.6900    0.0000 C   0  0
   41.7530   -4.5150    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/16:0/20:2(11Z,14Z))[iso6]

> <Source_Id>
HMDB10452

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/16:0/20:2(11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17060

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   32.4420  -11.8510    0.0000 C   0  0
   32.4420  -12.6760    0.0000 C   0  0  1  0  0  0
   31.7270  -13.0880    0.0000 C   0  0
   31.7270  -11.4380    0.0000 O   0  0
   31.0130  -12.6760    0.0000 O   0  0
   33.1560  -13.0880    0.0000 O   0  0
   29.5840  -15.1510    0.0000 C   0  0
   29.5840  -14.3260    0.0000 C   0  0
   28.8690  -13.9130    0.0000 C   0  0
   28.1550  -14.3260    0.0000 C   0  0
   27.4400  -13.9130    0.0000 C   0  0
   26.7260  -14.3260    0.0000 C   0  0
   26.0120  -13.9130    0.0000 C   0  0
   25.2970  -14.3260    0.0000 C   0  0
   24.5820  -13.9130    0.0000 C   0  0
   24.5820  -13.0880    0.0000 C   0  0
   25.2970  -12.6760    0.0000 C   0  0
   26.0120  -13.0880    0.0000 C   0  0
   26.7260  -12.6760    0.0000 C   0  0
   27.4400  -13.0880    0.0000 C   0  0
   28.1550  -12.6760    0.0000 C   0  0
   28.8690  -13.0880    0.0000 C   0  0
   29.5840  -12.6760    0.0000 C   0  0
   30.2980  -13.0880    0.0000 C   0  0
   30.2980  -13.9130    0.0000 O   0  0
   44.5880  -13.0880    0.0000 C   0  0
   43.8730  -12.6760    0.0000 C   0  0
   43.1590  -13.0880    0.0000 C   0  0
   42.4440  -12.6760    0.0000 C   0  0
   41.7300  -13.0880    0.0000 C   0  0
   41.0150  -12.6760    0.0000 C   0  0
   40.3010  -13.0880    0.0000 C   0  0
   39.5860  -12.6760    0.0000 C   0  0
   38.8720  -13.0880    0.0000 C   0  0
   38.1580  -12.6760    0.0000 C   0  0
   37.4430  -13.0880    0.0000 C   0  0
   36.7280  -12.6760    0.0000 C   0  0
   36.0140  -13.0880    0.0000 C   0  0
   35.3000  -12.6760    0.0000 C   0  0
   34.5850  -13.0880    0.0000 C   0  0
   33.8710  -12.6760    0.0000 C   0  0
   33.8710  -11.8510    0.0000 O   0  0
   29.5840  -10.2010    0.0000 C   0  0
   30.2980  -10.6130    0.0000 C   0  0
   30.2980  -11.4380    0.0000 C   0  0
   29.5840  -11.8510    0.0000 C   0  0
   28.8690  -11.4380    0.0000 C   0  0
   28.1550  -11.8510    0.0000 C   0  0
   27.4400  -11.4380    0.0000 C   0  0
   27.4400  -10.6130    0.0000 C   0  0
   26.7260  -10.2010    0.0000 C   0  0
   26.7260   -9.3760    0.0000 C   0  0
   27.4400   -8.9630    0.0000 C   0  0
   27.4400   -8.1380    0.0000 C   0  0
   28.1550   -7.7260    0.0000 C   0  0
   28.8690   -8.1380    0.0000 C   0  0
   29.5840   -7.7260    0.0000 C   0  0
   30.2980   -8.1380    0.0000 C   0  0
   30.2980   -8.9630    0.0000 C   0  0
   31.0130   -9.3760    0.0000 C   0  0
   31.0130  -10.2010    0.0000 C   0  0
   31.7270  -10.6130    0.0000 C   0  0
   32.4420  -10.2010    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10453

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17061

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   32.2140  -11.3250    0.0000 C   0  0
   32.2140  -12.1500    0.0000 C   0  0  1  0  0  0
   31.5000  -12.5630    0.0000 C   0  0
   31.5000  -10.9130    0.0000 O   0  0
   30.7850  -12.1500    0.0000 O   0  0
   32.9280  -12.5630    0.0000 O   0  0
   29.3560  -14.6250    0.0000 C   0  0
   29.3560  -13.8000    0.0000 C   0  0
   28.6420  -13.3880    0.0000 C   0  0
   27.9270  -13.8000    0.0000 C   0  0
   27.2130  -13.3880    0.0000 C   0  0
   26.4980  -13.8000    0.0000 C   0  0
   25.7840  -13.3880    0.0000 C   0  0
   25.0690  -13.8000    0.0000 C   0  0
   24.3550  -13.3880    0.0000 C   0  0
   24.3550  -12.5630    0.0000 C   0  0
   25.0690  -12.1500    0.0000 C   0  0
   25.7840  -12.5630    0.0000 C   0  0
   26.4980  -12.1500    0.0000 C   0  0
   27.2130  -12.5630    0.0000 C   0  0
   27.9270  -12.1500    0.0000 C   0  0
   28.6420  -12.5630    0.0000 C   0  0
   29.3560  -12.1500    0.0000 C   0  0
   30.0710  -12.5630    0.0000 C   0  0
   30.0710  -13.3880    0.0000 O   0  0
   44.3600  -12.5630    0.0000 C   0  0
   43.6460  -12.1500    0.0000 C   0  0
   42.9310  -12.5630    0.0000 C   0  0
   42.2170  -12.1500    0.0000 C   0  0
   41.5020  -12.5630    0.0000 C   0  0
   40.7880  -12.1500    0.0000 C   0  0
   40.0730  -12.5630    0.0000 C   0  0
   39.3590  -12.1500    0.0000 C   0  0
   38.6440  -12.5630    0.0000 C   0  0
   37.9300  -12.1500    0.0000 C   0  0
   37.2150  -12.5630    0.0000 C   0  0
   36.5010  -12.1500    0.0000 C   0  0
   35.7860  -12.5630    0.0000 C   0  0
   35.0720  -12.1500    0.0000 C   0  0
   34.3580  -12.5630    0.0000 C   0  0
   33.6430  -12.1500    0.0000 C   0  0
   33.6430  -11.3250    0.0000 O   0  0
   28.6420   -8.4380    0.0000 C   0  0
   29.3560   -8.8500    0.0000 C   0  0
   29.3560   -9.6750    0.0000 C   0  0
   28.6420  -10.0880    0.0000 C   0  0
   27.9270   -9.6750    0.0000 C   0  0
   27.2130  -10.0880    0.0000 C   0  0
   26.4980   -9.6750    0.0000 C   0  0
   26.4980   -8.8500    0.0000 C   0  0
   25.7840   -8.4380    0.0000 C   0  0
   25.7840   -7.6130    0.0000 C   0  0
   26.4980   -7.2000    0.0000 C   0  0
   26.4980   -6.3750    0.0000 C   0  0
   27.2130   -5.9630    0.0000 C   0  0
   27.9270   -6.3750    0.0000 C   0  0
   28.6420   -5.9630    0.0000 C   0  0
   29.3560   -6.3750    0.0000 C   0  0
   29.3560   -7.2000    0.0000 C   0  0
   30.0710   -7.6130    0.0000 C   0  0
   30.0710   -8.4380    0.0000 C   0  0
   30.7850   -8.8500    0.0000 C   0  0
   30.7850   -9.6750    0.0000 C   0  0
   31.5000  -10.0880    0.0000 C   0  0
   32.2140   -9.6750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10454

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17062

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   33.8450  -10.4640    0.0000 C   0  0
   33.8450  -11.2890    0.0000 C   0  0  1  0  0  0
   33.1310  -11.7020    0.0000 C   0  0
   34.5600  -10.0520    0.0000 O   0  0
   32.4160  -11.2890    0.0000 O   0  0
   34.5600  -11.7020    0.0000 O   0  0
   22.4140   -6.3390    0.0000 C   0  0
   23.1280   -6.7520    0.0000 C   0  0
   23.1280   -7.5770    0.0000 C   0  0
   23.8430   -7.9890    0.0000 C   0  0
   23.8430   -8.8140    0.0000 C   0  0
   24.5570   -9.2270    0.0000 C   0  0
   24.5570  -10.0520    0.0000 C   0  0
   25.2720  -10.4640    0.0000 C   0  0
   25.2720  -11.2890    0.0000 C   0  0
   25.9860  -11.7020    0.0000 C   0  0
   26.7010  -11.2890    0.0000 C   0  0
   27.4150  -11.7020    0.0000 C   0  0
   28.1300  -11.2890    0.0000 C   0  0
   28.8440  -11.7020    0.0000 C   0  0
   29.5580  -11.2890    0.0000 C   0  0
   30.2730  -11.7020    0.0000 C   0  0
   30.9870  -11.2890    0.0000 C   0  0
   31.7020  -11.7020    0.0000 C   0  0
   31.7020  -12.5270    0.0000 O   0  0
   45.9910  -11.7020    0.0000 C   0  0
   45.2770  -11.2890    0.0000 C   0  0
   44.5620  -11.7020    0.0000 C   0  0
   43.8480  -11.2890    0.0000 C   0  0
   43.1330  -11.7020    0.0000 C   0  0
   42.4190  -11.2890    0.0000 C   0  0
   41.7040  -11.7020    0.0000 C   0  0
   40.9900  -11.2890    0.0000 C   0  0
   40.2760  -11.7020    0.0000 C   0  0
   39.5610  -11.2890    0.0000 C   0  0
   38.8470  -11.7020    0.0000 C   0  0
   38.1320  -11.2890    0.0000 C   0  0
   37.4180  -11.7020    0.0000 C   0  0
   36.7030  -11.2890    0.0000 C   0  0
   35.9890  -11.7020    0.0000 C   0  0
   35.2740  -11.2890    0.0000 C   0  0
   35.2740  -10.4640    0.0000 O   0  0
   33.1310   -0.1520    0.0000 C   0  0
   33.8450   -0.5640    0.0000 C   0  0
   34.5600   -0.1520    0.0000 C   0  0
   35.2740   -0.5640    0.0000 C   0  0
   35.2740   -1.3890    0.0000 C   0  0
   35.9890   -1.8020    0.0000 C   0  0
   35.9890   -2.6270    0.0000 C   0  0
   35.2740   -3.0390    0.0000 C   0  0
   35.2740   -3.8640    0.0000 C   0  0
   34.5600   -4.2770    0.0000 C   0  0
   33.8450   -3.8640    0.0000 C   0  0
   33.1310   -4.2770    0.0000 C   0  0
   33.1310   -5.1020    0.0000 C   0  0
   33.8450   -5.5140    0.0000 C   0  0
   34.5600   -5.1020    0.0000 C   0  0
   35.2740   -5.5140    0.0000 C   0  0
   35.2740   -6.3390    0.0000 C   0  0
   35.9890   -6.7520    0.0000 C   0  0
   35.9890   -7.5770    0.0000 C   0  0
   35.2740   -7.9890    0.0000 C   0  0
   35.2740   -8.8140    0.0000 C   0  0
   34.5600   -9.2270    0.0000 C   0  0
   33.8450   -8.8140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10455

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17063

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   42.2080   -3.4260    0.0000 C   0  0
   41.4940   -3.0140    0.0000 C   0  0  1  0  0  0
   41.4940   -2.1890    0.0000 C   0  0
   42.9230   -3.0140    0.0000 O   0  0
   40.7790   -1.7760    0.0000 O   0  0
   40.7790   -3.4260    0.0000 O   0  0
   34.3490   -0.5390    0.0000 C   0  0
   34.3490    0.2860    0.0000 C   0  0
   35.0640    0.6990    0.0000 C   0  0
   35.0640    1.5240    0.0000 C   0  0
   35.7780    1.9360    0.0000 C   0  0
   35.7780    2.7610    0.0000 C   0  0
   36.4920    3.1740    0.0000 C   0  0
   36.4920    3.9990    0.0000 C   0  0
   37.2070    4.4110    0.0000 C   0  0
   37.9210    3.9990    0.0000 C   0  0
   37.9210    3.1740    0.0000 C   0  0
   38.6360    2.7610    0.0000 C   0  0
   38.6360    1.9360    0.0000 C   0  0
   39.3500    1.5240    0.0000 C   0  0
   39.3500    0.6990    0.0000 C   0  0
   40.0650    0.2860    0.0000 C   0  0
   40.0650   -0.5390    0.0000 C   0  0
   40.7790   -0.9510    0.0000 C   0  0
   41.4940   -0.5390    0.0000 O   0  0
   27.9190   -3.4260    0.0000 C   0  0
   28.6330   -3.0140    0.0000 C   0  0
   29.3480   -3.4260    0.0000 C   0  0
   30.0620   -3.0140    0.0000 C   0  0
   30.7770   -3.4260    0.0000 C   0  0
   31.4910   -3.0140    0.0000 C   0  0
   32.2060   -3.4260    0.0000 C   0  0
   32.9200   -3.0140    0.0000 C   0  0
   33.6350   -3.4260    0.0000 C   0  0
   34.3490   -3.0140    0.0000 C   0  0
   35.0640   -3.4260    0.0000 C   0  0
   35.7780   -3.0140    0.0000 C   0  0
   36.4920   -3.4260    0.0000 C   0  0
   37.2070   -3.0140    0.0000 C   0  0
   37.9210   -3.4260    0.0000 C   0  0
   38.6360   -3.0140    0.0000 C   0  0
   39.3500   -3.4260    0.0000 C   0  0
   40.0650   -3.0140    0.0000 C   0  0
   40.0650   -2.1890    0.0000 O   0  0
   47.9240    0.6990    0.0000 C   0  0
   48.6380    0.2860    0.0000 C   0  0
   49.3530    0.6990    0.0000 C   0  0
   50.0670    0.2860    0.0000 C   0  0
   50.0670   -0.5390    0.0000 C   0  0
   50.7820   -0.9510    0.0000 C   0  0
   50.7820   -1.7760    0.0000 C   0  0
   50.0670   -2.1890    0.0000 C   0  0
   50.0670   -3.0140    0.0000 C   0  0
   49.3530   -3.4260    0.0000 C   0  0
   48.6380   -3.0140    0.0000 C   0  0
   47.9240   -3.4260    0.0000 C   0  0
   47.2100   -3.0140    0.0000 C   0  0
   46.4950   -3.4260    0.0000 C   0  0
   45.7810   -3.0140    0.0000 C   0  0
   45.0660   -3.4260    0.0000 C   0  0
   44.3520   -3.0140    0.0000 C   0  0
   43.6370   -3.4260    0.0000 C   0  0
   43.6370   -4.2510    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10456

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17064

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   31.8130   -6.3640    0.0000 C   0  0
   31.0990   -5.9510    0.0000 C   0  0  1  0  0  0
   31.0990   -5.1260    0.0000 C   0  0
   32.5280   -5.9510    0.0000 O   0  0
   30.3840   -4.7140    0.0000 O   0  0
   30.3840   -6.3640    0.0000 O   0  0
   23.9540   -3.4760    0.0000 C   0  0
   23.9540   -2.6510    0.0000 C   0  0
   24.6680   -2.2390    0.0000 C   0  0
   24.6680   -1.4140    0.0000 C   0  0
   25.3830   -1.0010    0.0000 C   0  0
   25.3830   -0.1760    0.0000 C   0  0
   26.0970    0.2360    0.0000 C   0  0
   26.0970    1.0610    0.0000 C   0  0
   26.8120    1.4740    0.0000 C   0  0
   27.5260    1.0610    0.0000 C   0  0
   27.5260    0.2360    0.0000 C   0  0
   28.2410   -0.1760    0.0000 C   0  0
   28.2410   -1.0010    0.0000 C   0  0
   28.9550   -1.4140    0.0000 C   0  0
   28.9550   -2.2390    0.0000 C   0  0
   29.6700   -2.6510    0.0000 C   0  0
   29.6700   -3.4760    0.0000 C   0  0
   30.3840   -3.8890    0.0000 C   0  0
   31.0990   -3.4760    0.0000 O   0  0
   23.9540  -10.0760    0.0000 C   0  0
   23.2400   -9.6640    0.0000 C   0  0
   23.2400   -8.8390    0.0000 C   0  0
   22.5250   -8.4260    0.0000 C   0  0
   22.5250   -7.6010    0.0000 C   0  0
   21.8110   -7.1890    0.0000 C   0  0
   21.8110   -6.3640    0.0000 C   0  0
   22.5250   -5.9510    0.0000 C   0  0
   23.2400   -6.3640    0.0000 C   0  0
   23.9540   -5.9510    0.0000 C   0  0
   24.6680   -6.3640    0.0000 C   0  0
   25.3830   -5.9510    0.0000 C   0  0
   26.0970   -6.3640    0.0000 C   0  0
   26.8120   -5.9510    0.0000 C   0  0
   27.5260   -6.3640    0.0000 C   0  0
   28.2410   -5.9510    0.0000 C   0  0
   28.9550   -6.3640    0.0000 C   0  0
   29.6700   -5.9510    0.0000 C   0  0
   29.6700   -5.1260    0.0000 O   0  0
   36.8140   -1.0010    0.0000 C   0  0
   37.5290   -1.4140    0.0000 C   0  0
   37.5290   -2.2390    0.0000 C   0  0
   38.2430   -2.6510    0.0000 C   0  0
   38.2430   -3.4760    0.0000 C   0  0
   38.9580   -3.8890    0.0000 C   0  0
   38.9580   -4.7140    0.0000 C   0  0
   39.6720   -5.1260    0.0000 C   0  0
   39.6720   -5.9510    0.0000 C   0  0
   38.9580   -6.3640    0.0000 C   0  0
   38.2430   -5.9510    0.0000 C   0  0
   37.5290   -6.3640    0.0000 C   0  0
   36.8140   -5.9510    0.0000 C   0  0
   36.1000   -6.3640    0.0000 C   0  0
   35.3860   -5.9510    0.0000 C   0  0
   34.6710   -6.3640    0.0000 C   0  0
   33.9570   -5.9510    0.0000 C   0  0
   33.2420   -6.3640    0.0000 C   0  0
   33.2420   -7.1890    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]

> <Source_Id>
HMDB10457

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17065

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   31.9480   -6.4200    0.0000 C   0  0
   31.2340   -6.0070    0.0000 C   0  0  1  0  0  0
   31.2340   -5.1820    0.0000 C   0  0
   32.6630   -6.0070    0.0000 O   0  0
   30.5200   -4.7700    0.0000 O   0  0
   30.5200   -6.4200    0.0000 O   0  0
   24.0890   -3.5320    0.0000 C   0  0
   24.0890   -2.7070    0.0000 C   0  0
   24.8040   -2.2950    0.0000 C   0  0
   24.8040   -1.4700    0.0000 C   0  0
   25.5180   -1.0570    0.0000 C   0  0
   25.5180   -0.2320    0.0000 C   0  0
   26.2330    0.1800    0.0000 C   0  0
   26.2330    1.0050    0.0000 C   0  0
   26.9470    1.4180    0.0000 C   0  0
   27.6620    1.0050    0.0000 C   0  0
   27.6620    0.1800    0.0000 C   0  0
   28.3760   -0.2320    0.0000 C   0  0
   28.3760   -1.0570    0.0000 C   0  0
   29.0910   -1.4700    0.0000 C   0  0
   29.0910   -2.2950    0.0000 C   0  0
   29.8050   -2.7070    0.0000 C   0  0
   29.8050   -3.5320    0.0000 C   0  0
   30.5200   -3.9450    0.0000 C   0  0
   31.2340   -3.5320    0.0000 O   0  0
   24.0890  -10.1320    0.0000 C   0  0
   23.3750   -9.7200    0.0000 C   0  0
   23.3750   -8.8950    0.0000 C   0  0
   22.6600   -8.4820    0.0000 C   0  0
   22.6600   -7.6570    0.0000 C   0  0
   21.9460   -7.2450    0.0000 C   0  0
   21.9460   -6.4200    0.0000 C   0  0
   22.6600   -6.0070    0.0000 C   0  0
   23.3750   -6.4200    0.0000 C   0  0
   24.0890   -6.0070    0.0000 C   0  0
   24.8040   -6.4200    0.0000 C   0  0
   25.5180   -6.0070    0.0000 C   0  0
   26.2330   -6.4200    0.0000 C   0  0
   26.9470   -6.0070    0.0000 C   0  0
   27.6620   -6.4200    0.0000 C   0  0
   28.3760   -6.0070    0.0000 C   0  0
   29.0910   -6.4200    0.0000 C   0  0
   29.8050   -6.0070    0.0000 C   0  0
   29.8050   -5.1820    0.0000 O   0  0
   36.9500   -3.5320    0.0000 C   0  0
   37.6640   -3.9450    0.0000 C   0  0
   38.3790   -3.5320    0.0000 C   0  0
   39.0930   -3.9450    0.0000 C   0  0
   39.8080   -3.5320    0.0000 C   0  0
   40.5220   -3.9450    0.0000 C   0  0
   40.5220   -4.7700    0.0000 C   0  0
   39.8080   -5.1820    0.0000 C   0  0
   39.8080   -6.0070    0.0000 C   0  0
   39.0930   -6.4200    0.0000 C   0  0
   38.3790   -6.0070    0.0000 C   0  0
   37.6640   -6.4200    0.0000 C   0  0
   36.9500   -6.0070    0.0000 C   0  0
   36.2350   -6.4200    0.0000 C   0  0
   35.5210   -6.0070    0.0000 C   0  0
   34.8060   -6.4200    0.0000 C   0  0
   34.0920   -6.0070    0.0000 C   0  0
   33.3780   -6.4200    0.0000 C   0  0
   33.3780   -7.2450    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]

> <Source_Id>
HMDB10458

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17066

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   32.2670   -7.9280    0.0000 C   0  0
   32.2670   -7.1030    0.0000 C   0  0  1  0  0  0
   31.5530   -6.6900    0.0000 C   0  0
   31.5530   -8.3400    0.0000 O   0  0
   30.8380   -7.1030    0.0000 O   0  0
   32.9820   -6.6900    0.0000 O   0  0
   26.5520  -12.0530    0.0000 C   0  0
   25.8370  -11.6400    0.0000 C   0  0
   25.8370  -10.8150    0.0000 C   0  0
   25.1230  -10.4030    0.0000 C   0  0
   25.1230   -9.5780    0.0000 C   0  0
   24.4080   -9.1650    0.0000 C   0  0
   24.4080   -8.3400    0.0000 C   0  0
   23.6940   -7.9280    0.0000 C   0  0
   23.6940   -7.1030    0.0000 C   0  0
   24.4080   -6.6900    0.0000 C   0  0
   25.1230   -7.1030    0.0000 C   0  0
   25.8370   -6.6900    0.0000 C   0  0
   26.5520   -7.1030    0.0000 C   0  0
   27.2660   -6.6900    0.0000 C   0  0
   27.9810   -7.1030    0.0000 C   0  0
   28.6950   -6.6900    0.0000 C   0  0
   29.4100   -7.1030    0.0000 C   0  0
   30.1240   -6.6900    0.0000 C   0  0
   30.1240   -5.8650    0.0000 O   0  0
   37.2690   -1.7400    0.0000 C   0  0
   37.9830   -2.1530    0.0000 C   0  0
   37.9830   -2.9780    0.0000 C   0  0
   38.6980   -3.3900    0.0000 C   0  0
   38.6980   -4.2150    0.0000 C   0  0
   39.4120   -4.6280    0.0000 C   0  0
   39.4120   -5.4530    0.0000 C   0  0
   40.1270   -5.8650    0.0000 C   0  0
   40.1270   -6.6900    0.0000 C   0  0
   39.4120   -7.1030    0.0000 C   0  0
   38.6980   -6.6900    0.0000 C   0  0
   37.9830   -7.1030    0.0000 C   0  0
   37.2690   -6.6900    0.0000 C   0  0
   36.5540   -7.1030    0.0000 C   0  0
   35.8400   -6.6900    0.0000 C   0  0
   35.1250   -7.1030    0.0000 C   0  0
   34.4110   -6.6900    0.0000 C   0  0
   33.6960   -7.1030    0.0000 C   0  0
   33.6960   -7.9280    0.0000 O   0  0
   31.5530  -10.8150    0.0000 C   0  0
   31.5530  -11.6400    0.0000 C   0  0
   32.2670  -12.0530    0.0000 C   0  0
   32.2670  -12.8780    0.0000 C   0  0
   32.9820  -13.2900    0.0000 C   0  0
   32.9820  -14.1150    0.0000 C   0  0
   32.2670  -14.5280    0.0000 C   0  0
   31.5530  -14.1150    0.0000 C   0  0
   30.8380  -14.5280    0.0000 C   0  0
   30.1240  -14.1150    0.0000 C   0  0
   30.1240  -13.2900    0.0000 C   0  0
   29.4100  -12.8780    0.0000 C   0  0
   29.4100  -12.0530    0.0000 C   0  0
   30.1240  -11.6400    0.0000 C   0  0
   30.1240  -10.8150    0.0000 C   0  0
   30.8380  -10.4030    0.0000 C   0  0
   30.8380   -9.5780    0.0000 C   0  0
   31.5530   -9.1650    0.0000 C   0  0
   32.2670   -9.5780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]

> <Source_Id>
HMDB10459

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17067

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   41.6550   -2.0740    0.0000 C   0  0
   40.9400   -1.6620    0.0000 C   0  0  1  0  0  0
   40.2260   -2.0740    0.0000 C   0  0
   42.3690   -1.6620    0.0000 O   0  0
   39.5110   -1.6620    0.0000 O   0  0
   40.9400   -0.8370    0.0000 O   0  0
   38.0820   -4.1370    0.0000 C   0  0
   38.0820   -3.3120    0.0000 C   0  0
   37.3680   -2.9000    0.0000 C   0  0
   36.6540   -3.3120    0.0000 C   0  0
   35.9390   -2.9000    0.0000 C   0  0
   35.2250   -3.3120    0.0000 C   0  0
   34.5100   -2.9000    0.0000 C   0  0
   33.7960   -3.3120    0.0000 C   0  0
   33.0810   -2.9000    0.0000 C   0  0
   33.0810   -2.0740    0.0000 C   0  0
   33.7960   -1.6620    0.0000 C   0  0
   34.5100   -2.0740    0.0000 C   0  0
   35.2250   -1.6620    0.0000 C   0  0
   35.9390   -2.0740    0.0000 C   0  0
   36.6540   -1.6620    0.0000 C   0  0
   37.3680   -2.0740    0.0000 C   0  0
   38.0820   -1.6620    0.0000 C   0  0
   38.7970   -2.0740    0.0000 C   0  0
   38.7970   -2.9000    0.0000 O   0  0
   38.7970    5.3500    0.0000 C   0  0
   39.5110    5.7630    0.0000 C   0  0
   40.2260    5.3500    0.0000 C   0  0
   40.9400    5.7630    0.0000 C   0  0
   41.6550    5.3500    0.0000 C   0  0
   42.3690    5.7630    0.0000 C   0  0
   43.0840    5.3500    0.0000 C   0  0
   43.7980    5.7630    0.0000 C   0  0
   44.5130    5.3500    0.0000 C   0  0
   44.5130    4.5260    0.0000 C   0  0
   43.7980    4.1130    0.0000 C   0  0
   43.7980    3.2880    0.0000 C   0  0
   43.0840    2.8760    0.0000 C   0  0
   43.0840    2.0500    0.0000 C   0  0
   42.3690    1.6380    0.0000 C   0  0
   42.3690    0.8130    0.0000 C   0  0
   41.6550    0.4000    0.0000 C   0  0
   41.6550   -0.4240    0.0000 C   0  0
   42.3690   -0.8370    0.0000 O   0  0
   47.3710    2.0500    0.0000 C   0  0
   48.0850    1.6380    0.0000 C   0  0
   48.8000    2.0500    0.0000 C   0  0
   49.5140    1.6380    0.0000 C   0  0
   49.5140    0.8130    0.0000 C   0  0
   50.2280    0.4000    0.0000 C   0  0
   50.2280   -0.4240    0.0000 C   0  0
   49.5140   -0.8370    0.0000 C   0  0
   49.5140   -1.6620    0.0000 C   0  0
   48.8000   -2.0740    0.0000 C   0  0
   48.0850   -1.6620    0.0000 C   0  0
   47.3710   -2.0740    0.0000 C   0  0
   46.6560   -1.6620    0.0000 C   0  0
   45.9420   -2.0740    0.0000 C   0  0
   45.2270   -1.6620    0.0000 C   0  0
   44.5130   -2.0740    0.0000 C   0  0
   43.7980   -1.6620    0.0000 C   0  0
   43.0840   -2.0740    0.0000 C   0  0
   43.0840   -2.9000    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]
LMGL03010330

> <Source_Id>
HMDB10460
LMGL03010330

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17068

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.2750   -8.1880    0.0000 C   0  0
   38.5610   -7.7750    0.0000 C   0  0  1  0  0  0
   37.8460   -8.1880    0.0000 C   0  0
   39.9900   -7.7750    0.0000 O   0  0
   37.1320   -7.7750    0.0000 O   0  0
   38.5610   -6.9500    0.0000 O   0  0
   35.7030  -10.2500    0.0000 C   0  0
   35.7030   -9.4250    0.0000 C   0  0
   34.9880   -9.0130    0.0000 C   0  0
   34.2740   -9.4250    0.0000 C   0  0
   33.5590   -9.0130    0.0000 C   0  0
   32.8450   -9.4250    0.0000 C   0  0
   32.1300   -9.0130    0.0000 C   0  0
   31.4160   -9.4250    0.0000 C   0  0
   30.7020   -9.0130    0.0000 C   0  0
   30.7020   -8.1880    0.0000 C   0  0
   31.4160   -7.7750    0.0000 C   0  0
   32.1300   -8.1880    0.0000 C   0  0
   32.8450   -7.7750    0.0000 C   0  0
   33.5590   -8.1880    0.0000 C   0  0
   34.2740   -7.7750    0.0000 C   0  0
   34.9880   -8.1880    0.0000 C   0  0
   35.7030   -7.7750    0.0000 C   0  0
   36.4170   -8.1880    0.0000 C   0  0
   36.4170   -9.0130    0.0000 O   0  0
   36.4170   -0.7630    0.0000 C   0  0
   37.1320   -0.3500    0.0000 C   0  0
   37.8460   -0.7630    0.0000 C   0  0
   38.5610   -0.3500    0.0000 C   0  0
   39.2750   -0.7630    0.0000 C   0  0
   39.9900   -0.3500    0.0000 C   0  0
   40.7040   -0.7630    0.0000 C   0  0
   41.4180   -0.3500    0.0000 C   0  0
   42.1330   -0.7630    0.0000 C   0  0
   42.1330   -1.5880    0.0000 C   0  0
   41.4180   -2.0000    0.0000 C   0  0
   41.4180   -2.8250    0.0000 C   0  0
   40.7040   -3.2380    0.0000 C   0  0
   40.7040   -4.0630    0.0000 C   0  0
   39.9900   -4.4750    0.0000 C   0  0
   39.9900   -5.3000    0.0000 C   0  0
   39.2750   -5.7130    0.0000 C   0  0
   39.2750   -6.5380    0.0000 C   0  0
   39.9900   -6.9500    0.0000 O   0  0
   45.7050   -5.3000    0.0000 C   0  0
   46.4200   -5.7130    0.0000 C   0  0
   47.1340   -5.3000    0.0000 C   0  0
   47.8490   -5.7130    0.0000 C   0  0
   48.5630   -5.3000    0.0000 C   0  0
   49.2780   -5.7130    0.0000 C   0  0
   49.2780   -6.5380    0.0000 C   0  0
   48.5630   -6.9500    0.0000 C   0  0
   48.5630   -7.7750    0.0000 C   0  0
   47.8490   -8.1880    0.0000 C   0  0
   47.1340   -7.7750    0.0000 C   0  0
   46.4200   -8.1880    0.0000 C   0  0
   45.7050   -7.7750    0.0000 C   0  0
   44.9910   -8.1880    0.0000 C   0  0
   44.2760   -7.7750    0.0000 C   0  0
   43.5620   -8.1880    0.0000 C   0  0
   42.8480   -7.7750    0.0000 C   0  0
   42.1330   -8.1880    0.0000 C   0  0
   41.4180   -7.7750    0.0000 C   0  0
   40.7040   -8.1880    0.0000 C   0  0
   40.7040   -9.0130    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:2(11Z,14Z))[iso3]
LMGL03010545

> <Source_Id>
HMDB10461
LMGL03010545

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:2(11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17069

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   38.9650   -6.2770    0.0000 C   0  0
   38.9650   -5.4520    0.0000 C   0  0  1  0  0  0
   38.2500   -5.0400    0.0000 C   0  0
   39.6790   -6.6900    0.0000 O   0  0
   37.5360   -5.4520    0.0000 O   0  0
   39.6790   -5.0400    0.0000 O   0  0
   25.3900   -6.6900    0.0000 C   0  0
   26.1040   -6.2770    0.0000 C   0  0
   26.8190   -6.6900    0.0000 C   0  0
   27.5330   -6.2770    0.0000 C   0  0
   28.2480   -6.6900    0.0000 C   0  0
   28.9620   -6.2770    0.0000 C   0  0
   29.6770   -6.6900    0.0000 C   0  0
   30.3910   -6.2770    0.0000 C   0  0
   30.3910   -5.4520    0.0000 C   0  0
   31.1060   -5.0400    0.0000 C   0  0
   31.8200   -5.4520    0.0000 C   0  0
   32.5350   -5.0400    0.0000 C   0  0
   33.2490   -5.4520    0.0000 C   0  0
   33.9640   -5.0400    0.0000 C   0  0
   34.6780   -5.4520    0.0000 C   0  0
   35.3930   -5.0400    0.0000 C   0  0
   36.1070   -5.4520    0.0000 C   0  0
   36.8220   -5.0400    0.0000 C   0  0
   36.8220   -4.2150    0.0000 O   0  0
   51.8250   -3.8020    0.0000 C   0  0
   51.1110   -4.2150    0.0000 C   0  0
   50.3960   -3.8020    0.0000 C   0  0
   49.6820   -4.2150    0.0000 C   0  0
   48.9680   -3.8020    0.0000 C   0  0
   48.2530   -4.2150    0.0000 C   0  0
   47.5390   -3.8020    0.0000 C   0  0
   46.8240   -4.2150    0.0000 C   0  0
   46.8240   -5.0400    0.0000 C   0  0
   46.1100   -5.4520    0.0000 C   0  0
   45.3950   -5.0400    0.0000 C   0  0
   44.6810   -5.4520    0.0000 C   0  0
   43.9660   -5.0400    0.0000 C   0  0
   43.2520   -5.4520    0.0000 C   0  0
   42.5370   -5.0400    0.0000 C   0  0
   41.8230   -5.4520    0.0000 C   0  0
   41.1080   -5.0400    0.0000 C   0  0
   40.3940   -5.4520    0.0000 C   0  0
   40.3940   -6.2770    0.0000 O   0  0
   48.2530  -14.1150    0.0000 C   0  0
   47.5390  -13.7020    0.0000 C   0  0
   47.5390  -12.8770    0.0000 C   0  0
   46.8240  -12.4650    0.0000 C   0  0
   46.8240  -11.6400    0.0000 C   0  0
   46.1100  -11.2270    0.0000 C   0  0
   46.1100  -10.4020    0.0000 C   0  0
   45.3950   -9.9900    0.0000 C   0  0
   45.3950   -9.1650    0.0000 C   0  0
   44.6810   -8.7520    0.0000 C   0  0
   43.9660   -9.1650    0.0000 C   0  0
   43.9660   -9.9900    0.0000 C   0  0
   43.2520  -10.4020    0.0000 C   0  0
   42.5370   -9.9900    0.0000 C   0  0
   41.8230  -10.4020    0.0000 C   0  0
   41.1080   -9.9900    0.0000 C   0  0
   41.1080   -9.1650    0.0000 C   0  0
   40.3940   -8.7520    0.0000 C   0  0
   40.3940   -7.9270    0.0000 C   0  0
   39.6790   -7.5150    0.0000 C   0  0
   38.9650   -7.9270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:3(5Z,8Z,11Z))[iso3]

> <Source_Id>
HMDB10462

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:3(5Z,8Z,11Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17070

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   36.1590  -25.1870    0.0000 C   0  0
   35.4450  -25.5990    0.0000 C   0  0  1  0  0  0
   34.7300  -25.1870    0.0000 C   0  0
   36.8740  -25.5990    0.0000 O   0  0
   34.0160  -25.5990    0.0000 O   0  0
   35.4450  -26.4240    0.0000 O   0  0
   29.7290  -30.5490    0.0000 C   0  0
   29.0150  -30.1370    0.0000 C   0  0
   29.0150  -29.3120    0.0000 C   0  0
   28.3000  -28.8990    0.0000 C   0  0
   28.3000  -28.0740    0.0000 C   0  0
   27.5860  -27.6620    0.0000 C   0  0
   27.5860  -26.8370    0.0000 C   0  0
   26.8710  -26.4240    0.0000 C   0  0
   26.8710  -25.5990    0.0000 C   0  0
   27.5860  -25.1870    0.0000 C   0  0
   28.3000  -25.5990    0.0000 C   0  0
   29.0150  -25.1870    0.0000 C   0  0
   29.7290  -25.5990    0.0000 C   0  0
   30.4440  -25.1870    0.0000 C   0  0
   31.1580  -25.5990    0.0000 C   0  0
   31.8720  -25.1870    0.0000 C   0  0
   32.5870  -25.5990    0.0000 C   0  0
   33.3020  -25.1870    0.0000 C   0  0
   33.3020  -24.3620    0.0000 O   0  0
   37.5880  -32.6120    0.0000 C   0  0
   36.8740  -33.0240    0.0000 C   0  0
   36.1590  -32.6120    0.0000 C   0  0
   35.4450  -33.0240    0.0000 C   0  0
   34.7300  -32.6120    0.0000 C   0  0
   34.0160  -33.0240    0.0000 C   0  0
   33.3020  -32.6120    0.0000 C   0  0
   32.5870  -33.0240    0.0000 C   0  0
   31.8720  -32.6120    0.0000 C   0  0
   31.8720  -31.7870    0.0000 C   0  0
   32.5870  -31.3740    0.0000 C   0  0
   32.5870  -30.5490    0.0000 C   0  0
   33.3020  -30.1370    0.0000 C   0  0
   33.3020  -29.3120    0.0000 C   0  0
   34.0160  -28.8990    0.0000 C   0  0
   34.0160  -28.0740    0.0000 C   0  0
   34.7300  -27.6620    0.0000 C   0  0
   34.7300  -26.8370    0.0000 C   0  0
   34.0160  -26.4240    0.0000 O   0  0
   40.4460  -24.3620    0.0000 C   0  0
   41.1610  -23.9490    0.0000 C   0  0
   41.1610  -23.1240    0.0000 C   0  0
   41.8750  -22.7120    0.0000 C   0  0
   41.8750  -21.8870    0.0000 C   0  0
   42.5900  -21.4740    0.0000 C   0  0
   43.3040  -21.8870    0.0000 C   0  0
   43.3040  -22.7120    0.0000 C   0  0
   44.0190  -23.1240    0.0000 C   0  0
   44.0190  -23.9490    0.0000 C   0  0
   43.3040  -24.3620    0.0000 C   0  0
   43.3040  -25.1870    0.0000 C   0  0
   42.5900  -25.5990    0.0000 C   0  0
   41.8750  -25.1870    0.0000 C   0  0
   41.1610  -25.5990    0.0000 C   0  0
   40.4460  -25.1870    0.0000 C   0  0
   39.7320  -25.5990    0.0000 C   0  0
   39.0170  -25.1870    0.0000 C   0  0
   38.3030  -25.5990    0.0000 C   0  0
   37.5880  -25.1870    0.0000 C   0  0
   37.5880  -24.3620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso3]
LMGL03010609

> <Source_Id>
HMDB10463
LMGL03010609

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17071

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   38.1770   -5.9900    0.0000 C   0  0
   38.1770   -5.1650    0.0000 C   0  0  1  0  0  0
   37.4630   -4.7520    0.0000 C   0  0
   38.8920   -6.4020    0.0000 O   0  0
   36.7480   -5.1650    0.0000 O   0  0
   38.8920   -4.7520    0.0000 O   0  0
   32.4620  -10.1150    0.0000 C   0  0
   31.7470   -9.7020    0.0000 C   0  0
   31.7470   -8.8770    0.0000 C   0  0
   31.0330   -8.4650    0.0000 C   0  0
   31.0330   -7.6400    0.0000 C   0  0
   30.3180   -7.2270    0.0000 C   0  0
   30.3180   -6.4020    0.0000 C   0  0
   29.6040   -5.9900    0.0000 C   0  0
   29.6040   -5.1650    0.0000 C   0  0
   30.3180   -4.7520    0.0000 C   0  0
   31.0330   -5.1650    0.0000 C   0  0
   31.7470   -4.7520    0.0000 C   0  0
   32.4620   -5.1650    0.0000 C   0  0
   33.1760   -4.7520    0.0000 C   0  0
   33.8910   -5.1650    0.0000 C   0  0
   34.6050   -4.7520    0.0000 C   0  0
   35.3200   -5.1650    0.0000 C   0  0
   36.0340   -4.7520    0.0000 C   0  0
   36.0340   -3.9270    0.0000 O   0  0
   43.1790    0.1980    0.0000 C   0  0
   43.8930   -0.2150    0.0000 C   0  0
   43.8930   -1.0400    0.0000 C   0  0
   44.6080   -1.4520    0.0000 C   0  0
   44.6080   -2.2770    0.0000 C   0  0
   45.3220   -2.6900    0.0000 C   0  0
   45.3220   -3.5150    0.0000 C   0  0
   46.0370   -3.9270    0.0000 C   0  0
   46.0370   -4.7520    0.0000 C   0  0
   45.3220   -5.1650    0.0000 C   0  0
   44.6080   -4.7520    0.0000 C   0  0
   43.8930   -5.1650    0.0000 C   0  0
   43.1790   -4.7520    0.0000 C   0  0
   42.4640   -5.1650    0.0000 C   0  0
   41.7500   -4.7520    0.0000 C   0  0
   41.0350   -5.1650    0.0000 C   0  0
   40.3210   -4.7520    0.0000 C   0  0
   39.6060   -5.1650    0.0000 C   0  0
   39.6060   -5.9900    0.0000 O   0  0
   41.0350   -7.6400    0.0000 C   0  0
   40.3210   -7.2270    0.0000 C   0  0
   40.3210   -6.4020    0.0000 C   0  0
   41.0350   -5.9900    0.0000 C   0  0
   41.7500   -6.4020    0.0000 C   0  0
   42.4640   -5.9900    0.0000 C   0  0
   43.1790   -6.4020    0.0000 C   0  0
   43.1790   -7.2270    0.0000 C   0  0
   43.8930   -7.6400    0.0000 C   0  0
   43.8930   -8.4650    0.0000 C   0  0
   43.1790   -8.8770    0.0000 C   0  0
   43.1790   -9.7020    0.0000 C   0  0
   42.4640  -10.1150    0.0000 C   0  0
   41.7500   -9.7020    0.0000 C   0  0
   41.0350  -10.1150    0.0000 C   0  0
   40.3210   -9.7020    0.0000 C   0  0
   40.3210   -8.8770    0.0000 C   0  0
   39.6060   -8.4650    0.0000 C   0  0
   39.6060   -7.6400    0.0000 C   0  0
   38.8920   -7.2270    0.0000 C   0  0
   38.1770   -7.6400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]
LMGL03010748

> <Source_Id>
HMDB10464
LMGL03010748

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17072

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   37.5180   -6.7390    0.0000 C   0  0
   37.5180   -5.9140    0.0000 C   0  0  1  0  0  0
   36.8040   -5.5020    0.0000 C   0  0
   36.8040   -7.1520    0.0000 O   0  0
   36.0890   -5.9140    0.0000 O   0  0
   38.2330   -5.5020    0.0000 O   0  0
   23.9430   -7.1520    0.0000 C   0  0
   24.6580   -6.7390    0.0000 C   0  0
   25.3720   -7.1520    0.0000 C   0  0
   26.0870   -6.7390    0.0000 C   0  0
   26.8010   -7.1520    0.0000 C   0  0
   27.5160   -6.7390    0.0000 C   0  0
   28.2300   -7.1520    0.0000 C   0  0
   28.9450   -6.7390    0.0000 C   0  0
   28.9450   -5.9140    0.0000 C   0  0
   29.6590   -5.5020    0.0000 C   0  0
   30.3740   -5.9140    0.0000 C   0  0
   31.0880   -5.5020    0.0000 C   0  0
   31.8020   -5.9140    0.0000 C   0  0
   32.5170   -5.5020    0.0000 C   0  0
   33.2310   -5.9140    0.0000 C   0  0
   33.9460   -5.5020    0.0000 C   0  0
   34.6600   -5.9140    0.0000 C   0  0
   35.3750   -5.5020    0.0000 C   0  0
   35.3750   -4.6770    0.0000 O   0  0
   50.3790   -4.2640    0.0000 C   0  0
   49.6640   -4.6770    0.0000 C   0  0
   48.9500   -4.2640    0.0000 C   0  0
   48.2350   -4.6770    0.0000 C   0  0
   47.5210   -4.2640    0.0000 C   0  0
   46.8060   -4.6770    0.0000 C   0  0
   46.0920   -4.2640    0.0000 C   0  0
   45.3770   -4.6770    0.0000 C   0  0
   45.3770   -5.5020    0.0000 C   0  0
   44.6630   -5.9140    0.0000 C   0  0
   43.9480   -5.5020    0.0000 C   0  0
   43.2340   -5.9140    0.0000 C   0  0
   42.5200   -5.5020    0.0000 C   0  0
   41.8050   -5.9140    0.0000 C   0  0
   41.0910   -5.5020    0.0000 C   0  0
   40.3760   -5.9140    0.0000 C   0  0
   39.6620   -5.5020    0.0000 C   0  0
   38.9470   -5.9140    0.0000 C   0  0
   38.9470   -6.7390    0.0000 O   0  0
   42.5200   -9.6270    0.0000 C   0  0
   41.8050   -9.2140    0.0000 C   0  0
   41.0910   -9.6270    0.0000 C   0  0
   40.3760   -9.2140    0.0000 C   0  0
   40.3760   -8.3890    0.0000 C   0  0
   39.6620   -7.9770    0.0000 C   0  0
   38.9470   -8.3890    0.0000 C   0  0
   38.9470   -9.2140    0.0000 C   0  0
   39.6620   -9.6270    0.0000 C   0  0
   39.6620  -10.4520    0.0000 C   0  0
   38.9470  -10.8640    0.0000 C   0  0
   38.9470  -11.6890    0.0000 C   0  0
   38.2330  -12.1020    0.0000 C   0  0
   37.5180  -11.6890    0.0000 C   0  0
   36.8040  -12.1020    0.0000 C   0  0
   36.0890  -11.6890    0.0000 C   0  0
   36.0890  -10.8640    0.0000 C   0  0
   35.3750  -10.4520    0.0000 C   0  0
   35.3750   -9.6270    0.0000 C   0  0
   36.0890   -9.2140    0.0000 C   0  0
   36.0890   -8.3890    0.0000 C   0  0
   36.8040   -7.9770    0.0000 C   0  0
   37.5180   -8.3890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03011389

> <Source_Id>
HMDB10465
LMGL03011389

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17073

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.3350   -2.0450    0.0000 C   0  0
   38.6210   -1.6320    0.0000 C   0  0  1  0  0  0
   37.9060   -2.0450    0.0000 C   0  0
   40.0500   -1.6320    0.0000 O   0  0
   37.1920   -1.6320    0.0000 O   0  0
   38.6210   -0.8070    0.0000 O   0  0
   35.7630   -4.1070    0.0000 C   0  0
   35.7630   -3.2820    0.0000 C   0  0
   35.0490   -2.8700    0.0000 C   0  0
   34.3340   -3.2820    0.0000 C   0  0
   33.6200   -2.8700    0.0000 C   0  0
   32.9050   -3.2820    0.0000 C   0  0
   32.1910   -2.8700    0.0000 C   0  0
   31.4760   -3.2820    0.0000 C   0  0
   30.7620   -2.8700    0.0000 C   0  0
   30.7620   -2.0450    0.0000 C   0  0
   31.4760   -1.6320    0.0000 C   0  0
   32.1910   -2.0450    0.0000 C   0  0
   32.9050   -1.6320    0.0000 C   0  0
   33.6200   -2.0450    0.0000 C   0  0
   34.3340   -1.6320    0.0000 C   0  0
   35.0490   -2.0450    0.0000 C   0  0
   35.7630   -1.6320    0.0000 C   0  0
   36.4780   -2.0450    0.0000 C   0  0
   36.4780   -2.8700    0.0000 O   0  0
   36.4780    5.3800    0.0000 C   0  0
   37.1920    5.7930    0.0000 C   0  0
   37.9060    5.3800    0.0000 C   0  0
   38.6210    5.7930    0.0000 C   0  0
   39.3350    5.3800    0.0000 C   0  0
   40.0500    5.7930    0.0000 C   0  0
   40.7640    5.3800    0.0000 C   0  0
   41.4790    5.7930    0.0000 C   0  0
   42.1930    5.3800    0.0000 C   0  0
   42.1930    4.5550    0.0000 C   0  0
   41.4790    4.1430    0.0000 C   0  0
   41.4790    3.3180    0.0000 C   0  0
   40.7640    2.9050    0.0000 C   0  0
   40.7640    2.0800    0.0000 C   0  0
   40.0500    1.6680    0.0000 C   0  0
   40.0500    0.8430    0.0000 C   0  0
   39.3350    0.4300    0.0000 C   0  0
   39.3350   -0.3950    0.0000 C   0  0
   40.0500   -0.8070    0.0000 O   0  0
   47.1950    3.3180    0.0000 C   0  0
   47.9090    2.9050    0.0000 C   0  0
   47.9090    2.0800    0.0000 C   0  0
   48.6240    1.6680    0.0000 C   0  0
   48.6240    0.8430    0.0000 C   0  0
   49.3380    0.4300    0.0000 C   0  0
   49.3380   -0.3950    0.0000 C   0  0
   50.0520   -0.8070    0.0000 C   0  0
   50.0520   -1.6320    0.0000 C   0  0
   49.3380   -2.0450    0.0000 C   0  0
   48.6240   -1.6320    0.0000 C   0  0
   47.9090   -2.0450    0.0000 C   0  0
   47.1950   -1.6320    0.0000 C   0  0
   46.4800   -2.0450    0.0000 C   0  0
   45.7660   -1.6320    0.0000 C   0  0
   45.0510   -2.0450    0.0000 C   0  0
   44.3370   -1.6320    0.0000 C   0  0
   43.6220   -2.0450    0.0000 C   0  0
   42.9080   -1.6320    0.0000 C   0  0
   42.1930   -2.0450    0.0000 C   0  0
   41.4790   -1.6320    0.0000 C   0  0
   40.7640   -2.0450    0.0000 C   0  0
   40.7640   -2.8700    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/22:1(13Z))[iso3]
LMGL03010976

> <Source_Id>
HMDB10466
LMGL03010976

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/22:1(13Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17074

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.4100   -6.2360    0.0000 C   0  0
   38.4100   -5.4110    0.0000 C   0  0  1  0  0  0
   37.6960   -4.9990    0.0000 C   0  0
   39.1240   -6.6490    0.0000 O   0  0
   36.9810   -5.4110    0.0000 O   0  0
   39.1240   -4.9990    0.0000 O   0  0
   32.6940  -10.3610    0.0000 C   0  0
   31.9800   -9.9490    0.0000 C   0  0
   31.9800   -9.1240    0.0000 C   0  0
   31.2650   -8.7110    0.0000 C   0  0
   31.2650   -7.8860    0.0000 C   0  0
   30.5510   -7.4740    0.0000 C   0  0
   30.5510   -6.6490    0.0000 C   0  0
   29.8360   -6.2360    0.0000 C   0  0
   29.8360   -5.4110    0.0000 C   0  0
   30.5510   -4.9990    0.0000 C   0  0
   31.2650   -5.4110    0.0000 C   0  0
   31.9800   -4.9990    0.0000 C   0  0
   32.6940   -5.4110    0.0000 C   0  0
   33.4090   -4.9990    0.0000 C   0  0
   34.1230   -5.4110    0.0000 C   0  0
   34.8380   -4.9990    0.0000 C   0  0
   35.5520   -5.4110    0.0000 C   0  0
   36.2660   -4.9990    0.0000 C   0  0
   36.2660   -4.1740    0.0000 O   0  0
   43.4110   -0.0490    0.0000 C   0  0
   44.1260   -0.4610    0.0000 C   0  0
   44.1260   -1.2860    0.0000 C   0  0
   44.8400   -1.6990    0.0000 C   0  0
   44.8400   -2.5240    0.0000 C   0  0
   45.5550   -2.9360    0.0000 C   0  0
   45.5550   -3.7610    0.0000 C   0  0
   46.2690   -4.1740    0.0000 C   0  0
   46.2690   -4.9990    0.0000 C   0  0
   45.5550   -5.4110    0.0000 C   0  0
   44.8400   -4.9990    0.0000 C   0  0
   44.1260   -5.4110    0.0000 C   0  0
   43.4110   -4.9990    0.0000 C   0  0
   42.6970   -5.4110    0.0000 C   0  0
   41.9820   -4.9990    0.0000 C   0  0
   41.2680   -5.4110    0.0000 C   0  0
   40.5530   -4.9990    0.0000 C   0  0
   39.8390   -5.4110    0.0000 C   0  0
   39.8390   -6.2360    0.0000 O   0  0
   42.6970  -10.3610    0.0000 C   0  0
   41.9820   -9.9490    0.0000 C   0  0
   41.9820   -9.1240    0.0000 C   0  0
   42.6970   -8.7110    0.0000 C   0  0
   42.6970   -7.8860    0.0000 C   0  0
   43.4110   -7.4740    0.0000 C   0  0
   44.1260   -7.8860    0.0000 C   0  0
   44.1260   -8.7110    0.0000 C   0  0
   44.8400   -9.1240    0.0000 C   0  0
   44.8400   -9.9490    0.0000 C   0  0
   44.1260  -10.3610    0.0000 C   0  0
   44.1260  -11.1860    0.0000 C   0  0
   43.4110  -11.5990    0.0000 C   0  0
   42.6970  -11.1860    0.0000 C   0  0
   41.9820  -11.5990    0.0000 C   0  0
   41.2680  -11.1860    0.0000 C   0  0
   41.2680  -10.3610    0.0000 C   0  0
   40.5530   -9.9490    0.0000 C   0  0
   40.5530   -9.1240    0.0000 C   0  0
   39.8390   -8.7110    0.0000 C   0  0
   39.8390   -7.8860    0.0000 C   0  0
   39.1240   -7.4740    0.0000 C   0  0
   38.4100   -7.8860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso3]
LMGL03011221

> <Source_Id>
HMDB10467
LMGL03011221

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17075

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.3370   -6.1880    0.0000 C   0  0
   38.3370   -5.3630    0.0000 C   0  0  1  0  0  0
   37.6230   -4.9510    0.0000 C   0  0
   39.0520   -6.6010    0.0000 O   0  0
   36.9080   -5.3630    0.0000 O   0  0
   39.0520   -4.9510    0.0000 O   0  0
   32.6210  -10.3130    0.0000 C   0  0
   31.9070   -9.9010    0.0000 C   0  0
   31.9070   -9.0760    0.0000 C   0  0
   31.1920   -8.6630    0.0000 C   0  0
   31.1920   -7.8380    0.0000 C   0  0
   30.4780   -7.4260    0.0000 C   0  0
   30.4780   -6.6010    0.0000 C   0  0
   29.7640   -6.1880    0.0000 C   0  0
   29.7640   -5.3630    0.0000 C   0  0
   30.4780   -4.9510    0.0000 C   0  0
   31.1920   -5.3630    0.0000 C   0  0
   31.9070   -4.9510    0.0000 C   0  0
   32.6210   -5.3630    0.0000 C   0  0
   33.3360   -4.9510    0.0000 C   0  0
   34.0500   -5.3630    0.0000 C   0  0
   34.7650   -4.9510    0.0000 C   0  0
   35.4790   -5.3630    0.0000 C   0  0
   36.1940   -4.9510    0.0000 C   0  0
   36.1940   -4.1260    0.0000 O   0  0
   43.3380   -0.0010    0.0000 C   0  0
   44.0530   -0.4130    0.0000 C   0  0
   44.0530   -1.2380    0.0000 C   0  0
   44.7670   -1.6510    0.0000 C   0  0
   44.7670   -2.4760    0.0000 C   0  0
   45.4820   -2.8880    0.0000 C   0  0
   45.4820   -3.7130    0.0000 C   0  0
   46.1960   -4.1260    0.0000 C   0  0
   46.1960   -4.9510    0.0000 C   0  0
   45.4820   -5.3630    0.0000 C   0  0
   44.7670   -4.9510    0.0000 C   0  0
   44.0530   -5.3630    0.0000 C   0  0
   43.3380   -4.9510    0.0000 C   0  0
   42.6240   -5.3630    0.0000 C   0  0
   41.9100   -4.9510    0.0000 C   0  0
   41.1950   -5.3630    0.0000 C   0  0
   40.4800   -4.9510    0.0000 C   0  0
   39.7660   -5.3630    0.0000 C   0  0
   39.7660   -6.1880    0.0000 O   0  0
   41.9100   -9.0760    0.0000 C   0  0
   41.1950   -8.6630    0.0000 C   0  0
   41.1950   -7.8380    0.0000 C   0  0
   41.9100   -7.4260    0.0000 C   0  0
   42.6240   -7.8380    0.0000 C   0  0
   43.3380   -7.4260    0.0000 C   0  0
   44.0530   -7.8380    0.0000 C   0  0
   44.0530   -8.6630    0.0000 C   0  0
   44.7670   -9.0760    0.0000 C   0  0
   44.7670   -9.9010    0.0000 C   0  0
   44.0530  -10.3130    0.0000 C   0  0
   44.0530  -11.1380    0.0000 C   0  0
   43.3380  -11.5510    0.0000 C   0  0
   42.6240  -11.1380    0.0000 C   0  0
   41.9100  -11.5510    0.0000 C   0  0
   41.1950  -11.1380    0.0000 C   0  0
   41.1950  -10.3130    0.0000 C   0  0
   40.4800   -9.9010    0.0000 C   0  0
   40.4800   -9.0760    0.0000 C   0  0
   39.7660   -8.6630    0.0000 C   0  0
   39.7660   -7.8380    0.0000 C   0  0
   39.0520   -7.4260    0.0000 C   0  0
   38.3370   -7.8380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03011305

> <Source_Id>
HMDB10468
LMGL03011305

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17076

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   38.9620   -8.1130    0.0000 C   0  0
   38.9620   -8.9380    0.0000 C   0  0  1  0  0  0
   38.2480   -9.3510    0.0000 C   0  0
   38.2480   -7.7010    0.0000 O   0  0
   37.5330   -8.9380    0.0000 O   0  0
   39.6770   -9.3510    0.0000 O   0  0
   34.6750  -13.8880    0.0000 C   0  0
   34.6750  -13.0630    0.0000 C   0  0
   33.9610  -12.6510    0.0000 C   0  0
   33.9610  -11.8260    0.0000 C   0  0
   33.2460  -11.4130    0.0000 C   0  0
   32.5320  -11.8260    0.0000 C   0  0
   31.8180  -11.4130    0.0000 C   0  0
   31.8180  -10.5880    0.0000 C   0  0
   31.1030  -10.1760    0.0000 C   0  0
   31.1030   -9.3510    0.0000 C   0  0
   31.8180   -8.9380    0.0000 C   0  0
   32.5320   -9.3510    0.0000 C   0  0
   33.2460   -8.9380    0.0000 C   0  0
   33.9610   -9.3510    0.0000 C   0  0
   34.6750   -8.9380    0.0000 C   0  0
   35.3900   -9.3510    0.0000 C   0  0
   36.1040   -8.9380    0.0000 C   0  0
   36.8190   -9.3510    0.0000 C   0  0
   36.8190  -10.1760    0.0000 O   0  0
   51.1080   -9.3510    0.0000 C   0  0
   50.3940   -8.9380    0.0000 C   0  0
   49.6790   -9.3510    0.0000 C   0  0
   48.9650   -8.9380    0.0000 C   0  0
   48.2500   -9.3510    0.0000 C   0  0
   47.5360   -8.9380    0.0000 C   0  0
   46.8210   -9.3510    0.0000 C   0  0
   46.1070   -8.9380    0.0000 C   0  0
   45.3920   -9.3510    0.0000 C   0  0
   44.6780   -8.9380    0.0000 C   0  0
   43.9640   -9.3510    0.0000 C   0  0
   43.2490   -8.9380    0.0000 C   0  0
   42.5340   -9.3510    0.0000 C   0  0
   41.8200   -8.9380    0.0000 C   0  0
   41.1060   -9.3510    0.0000 C   0  0
   40.3910   -8.9380    0.0000 C   0  0
   40.3910   -8.1130    0.0000 O   0  0
   35.3900   -5.2260    0.0000 C   0  0
   36.1040   -5.6380    0.0000 C   0  0
   36.1040   -6.4630    0.0000 C   0  0
   35.3900   -6.8760    0.0000 C   0  0
   34.6750   -6.4630    0.0000 C   0  0
   33.9610   -6.8760    0.0000 C   0  0
   33.2460   -6.4630    0.0000 C   0  0
   33.2460   -5.6380    0.0000 C   0  0
   32.5320   -5.2260    0.0000 C   0  0
   32.5320   -4.4010    0.0000 C   0  0
   33.2460   -3.9880    0.0000 C   0  0
   33.2460   -3.1630    0.0000 C   0  0
   33.9610   -2.7510    0.0000 C   0  0
   34.6750   -3.1630    0.0000 C   0  0
   35.3900   -2.7510    0.0000 C   0  0
   36.1040   -3.1630    0.0000 C   0  0
   36.1040   -3.9880    0.0000 C   0  0
   36.8190   -4.4010    0.0000 C   0  0
   36.8190   -5.2260    0.0000 C   0  0
   37.5330   -5.6380    0.0000 C   0  0
   37.5330   -6.4630    0.0000 C   0  0
   38.2480   -6.8760    0.0000 C   0  0
   38.9620   -6.4630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10469

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17077

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   44.3350  -10.7860    0.0000 C   0  0
   43.6200  -10.3740    0.0000 C   0  0  1  0  0  0
   43.6200   -9.5490    0.0000 C   0  0
   45.0490  -10.3740    0.0000 O   0  0
   42.9060   -9.1360    0.0000 O   0  0
   42.9060  -10.7860    0.0000 O   0  0
   38.6190   -6.6610    0.0000 C   0  0
   38.6190   -5.8360    0.0000 C   0  0
   37.9040   -5.4240    0.0000 C   0  0
   37.9040   -4.5990    0.0000 C   0  0
   37.1900   -4.1860    0.0000 C   0  0
   37.1900   -3.3610    0.0000 C   0  0
   37.9040   -2.9490    0.0000 C   0  0
   38.6190   -3.3610    0.0000 C   0  0
   39.3330   -2.9490    0.0000 C   0  0
   40.0480   -3.3610    0.0000 C   0  0
   40.0480   -4.1860    0.0000 C   0  0
   40.7620   -4.5990    0.0000 C   0  0
   40.7620   -5.4240    0.0000 C   0  0
   41.4770   -5.8360    0.0000 C   0  0
   41.4770   -6.6610    0.0000 C   0  0
   42.1910   -7.0740    0.0000 C   0  0
   42.1910   -7.8990    0.0000 C   0  0
   42.9060   -8.3110    0.0000 C   0  0
   43.6200   -7.8990    0.0000 O   0  0
   32.9030  -10.7860    0.0000 C   0  0
   33.6180  -10.3740    0.0000 C   0  0
   34.3320  -10.7860    0.0000 C   0  0
   35.0460  -10.3740    0.0000 C   0  0
   35.7610  -10.7860    0.0000 C   0  0
   36.4750  -10.3740    0.0000 C   0  0
   37.1900  -10.7860    0.0000 C   0  0
   37.9040  -10.3740    0.0000 C   0  0
   38.6190  -10.7860    0.0000 C   0  0
   39.3330  -10.3740    0.0000 C   0  0
   40.0480  -10.7860    0.0000 C   0  0
   40.7620  -10.3740    0.0000 C   0  0
   41.4770  -10.7860    0.0000 C   0  0
   42.1910  -10.3740    0.0000 C   0  0
   42.1910   -9.5490    0.0000 O   0  0
   49.3360   -7.8990    0.0000 C   0  0
   50.0500   -8.3110    0.0000 C   0  0
   50.7650   -7.8990    0.0000 C   0  0
   51.4790   -8.3110    0.0000 C   0  0
   52.1940   -7.8990    0.0000 C   0  0
   52.9080   -8.3110    0.0000 C   0  0
   52.9080   -9.1360    0.0000 C   0  0
   52.1940   -9.5490    0.0000 C   0  0
   52.1940  -10.3740    0.0000 C   0  0
   51.4790  -10.7860    0.0000 C   0  0
   50.7650  -10.3740    0.0000 C   0  0
   50.0500  -10.7860    0.0000 C   0  0
   49.3360  -10.3740    0.0000 C   0  0
   48.6210  -10.7860    0.0000 C   0  0
   47.9070  -10.3740    0.0000 C   0  0
   47.1920  -10.7860    0.0000 C   0  0
   46.4780  -10.3740    0.0000 C   0  0
   45.7640  -10.7860    0.0000 C   0  0
   45.7640  -11.6110    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3]

> <Source_Id>
HMDB10470

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17078

> <Molecular_Formula>
C53H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.70504

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   44.7880   -0.7980    0.0000 C   0  0
   44.0740   -0.3850    0.0000 C   0  0  1  0  0  0
   44.0740    0.4400    0.0000 C   0  0
   45.5030   -0.3850    0.0000 O   0  0
   43.3590    0.8520    0.0000 O   0  0
   43.3590   -0.7980    0.0000 O   0  0
   39.0730    3.3270    0.0000 C   0  0
   39.0730    4.1520    0.0000 C   0  0
   38.3580    4.5650    0.0000 C   0  0
   38.3580    5.3900    0.0000 C   0  0
   37.6440    5.8020    0.0000 C   0  0
   37.6440    6.6270    0.0000 C   0  0
   38.3580    7.0400    0.0000 C   0  0
   39.0730    6.6270    0.0000 C   0  0
   39.7870    7.0400    0.0000 C   0  0
   40.5020    6.6270    0.0000 C   0  0
   40.5020    5.8020    0.0000 C   0  0
   41.2160    5.3900    0.0000 C   0  0
   41.2160    4.5650    0.0000 C   0  0
   41.9300    4.1520    0.0000 C   0  0
   41.9300    3.3270    0.0000 C   0  0
   42.6450    2.9150    0.0000 C   0  0
   42.6450    2.0900    0.0000 C   0  0
   43.3590    1.6770    0.0000 C   0  0
   44.0740    2.0900    0.0000 O   0  0
   33.3570   -0.7980    0.0000 C   0  0
   34.0710   -0.3850    0.0000 C   0  0
   34.7860   -0.7980    0.0000 C   0  0
   35.5000   -0.3850    0.0000 C   0  0
   36.2150   -0.7980    0.0000 C   0  0
   36.9290   -0.3850    0.0000 C   0  0
   37.6440   -0.7980    0.0000 C   0  0
   38.3580   -0.3850    0.0000 C   0  0
   39.0730   -0.7980    0.0000 C   0  0
   39.7870   -0.3850    0.0000 C   0  0
   40.5020   -0.7980    0.0000 C   0  0
   41.2160   -0.3850    0.0000 C   0  0
   41.9300   -0.7980    0.0000 C   0  0
   42.6450   -0.3850    0.0000 C   0  0
   42.6450    0.4400    0.0000 O   0  0
   50.5040    3.3270    0.0000 C   0  0
   51.2190    2.9150    0.0000 C   0  0
   51.9330    3.3270    0.0000 C   0  0
   52.6480    2.9150    0.0000 C   0  0
   52.6480    2.0900    0.0000 C   0  0
   53.3620    1.6770    0.0000 C   0  0
   53.3620    0.8520    0.0000 C   0  0
   52.6480    0.4400    0.0000 C   0  0
   52.6480   -0.3850    0.0000 C   0  0
   51.9330   -0.7980    0.0000 C   0  0
   51.2190   -0.3850    0.0000 C   0  0
   50.5040   -0.7980    0.0000 C   0  0
   49.7900   -0.3850    0.0000 C   0  0
   49.0750   -0.7980    0.0000 C   0  0
   48.3610   -0.3850    0.0000 C   0  0
   47.6460   -0.7980    0.0000 C   0  0
   46.9320   -0.3850    0.0000 C   0  0
   46.2170   -0.7980    0.0000 C   0  0
   46.2170   -1.6230    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10471

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/14:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17079

> <Molecular_Formula>
C53H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.68939

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   39.0180   -8.2790    0.0000 C   0  0
   39.0180   -9.1040    0.0000 C   0  0  1  0  0  0
   38.3030   -9.5160    0.0000 C   0  0
   38.3030   -7.8660    0.0000 O   0  0
   37.5890   -9.1040    0.0000 O   0  0
   39.7320   -9.5160    0.0000 O   0  0
   34.7310  -14.0540    0.0000 C   0  0
   34.7310  -13.2290    0.0000 C   0  0
   34.0160  -12.8160    0.0000 C   0  0
   34.0160  -11.9910    0.0000 C   0  0
   33.3020  -11.5790    0.0000 C   0  0
   32.5870  -11.9910    0.0000 C   0  0
   31.8730  -11.5790    0.0000 C   0  0
   31.8730  -10.7540    0.0000 C   0  0
   31.1580  -10.3410    0.0000 C   0  0
   31.1580   -9.5160    0.0000 C   0  0
   31.8730   -9.1040    0.0000 C   0  0
   32.5870   -9.5160    0.0000 C   0  0
   33.3020   -9.1040    0.0000 C   0  0
   34.0160   -9.5160    0.0000 C   0  0
   34.7310   -9.1040    0.0000 C   0  0
   35.4450   -9.5160    0.0000 C   0  0
   36.1600   -9.1040    0.0000 C   0  0
   36.8740   -9.5160    0.0000 C   0  0
   36.8740  -10.3410    0.0000 O   0  0
   49.7350   -9.5160    0.0000 C   0  0
   49.0200   -9.1040    0.0000 C   0  0
   48.3060   -9.5160    0.0000 C   0  0
   47.5910   -9.1040    0.0000 C   0  0
   46.8770   -9.5160    0.0000 C   0  0
   46.1620   -9.1040    0.0000 C   0  0
   45.4480   -9.5160    0.0000 C   0  0
   44.7330   -9.1040    0.0000 C   0  0
   44.0190   -9.5160    0.0000 C   0  0
   43.3040   -9.1040    0.0000 C   0  0
   42.5900   -9.5160    0.0000 C   0  0
   41.8760   -9.1040    0.0000 C   0  0
   41.1610   -9.5160    0.0000 C   0  0
   40.4470   -9.1040    0.0000 C   0  0
   40.4470   -8.2790    0.0000 O   0  0
   35.4450   -5.3910    0.0000 C   0  0
   36.1600   -5.8040    0.0000 C   0  0
   36.1600   -6.6290    0.0000 C   0  0
   35.4450   -7.0410    0.0000 C   0  0
   35.4450   -7.8660    0.0000 C   0  0
   34.7310   -8.2790    0.0000 C   0  0
   34.0160   -7.8660    0.0000 C   0  0
   34.0160   -7.0410    0.0000 C   0  0
   33.3020   -6.6290    0.0000 C   0  0
   33.3020   -5.8040    0.0000 C   0  0
   34.0160   -5.3910    0.0000 C   0  0
   34.0160   -4.5660    0.0000 C   0  0
   34.7310   -4.1540    0.0000 C   0  0
   35.4450   -4.5660    0.0000 C   0  0
   36.1600   -4.1540    0.0000 C   0  0
   36.8740   -4.5660    0.0000 C   0  0
   36.8740   -5.3910    0.0000 C   0  0
   37.5890   -5.8040    0.0000 C   0  0
   37.5890   -6.6290    0.0000 C   0  0
   38.3030   -7.0410    0.0000 C   0  0
   39.0180   -6.6290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Source_Id>
HMDB10472

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17080

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   46.9830   -0.3770    0.0000 C   0  0
   46.2690    0.0350    0.0000 C   0  0  1  0  0  0
   46.2690    0.8600    0.0000 C   0  0
   47.6980    0.0350    0.0000 O   0  0
   45.5540    1.2730    0.0000 O   0  0
   45.5540   -0.3770    0.0000 O   0  0
   41.2680    3.7480    0.0000 C   0  0
   41.2680    4.5730    0.0000 C   0  0
   40.5530    4.9850    0.0000 C   0  0
   40.5530    5.8100    0.0000 C   0  0
   39.8390    6.2230    0.0000 C   0  0
   39.8390    7.0480    0.0000 C   0  0
   40.5530    7.4600    0.0000 C   0  0
   41.2680    7.0480    0.0000 C   0  0
   41.9820    7.4600    0.0000 C   0  0
   42.6970    7.0480    0.0000 C   0  0
   42.6970    6.2230    0.0000 C   0  0
   43.4110    5.8100    0.0000 C   0  0
   43.4110    4.9850    0.0000 C   0  0
   44.1260    4.5730    0.0000 C   0  0
   44.1260    3.7480    0.0000 C   0  0
   44.8400    3.3350    0.0000 C   0  0
   44.8400    2.5100    0.0000 C   0  0
   45.5540    2.0980    0.0000 C   0  0
   46.2690    2.5100    0.0000 O   0  0
   34.1230   -0.3770    0.0000 C   0  0
   34.8370    0.0350    0.0000 C   0  0
   35.5520   -0.3770    0.0000 C   0  0
   36.2660    0.0350    0.0000 C   0  0
   36.9810   -0.3770    0.0000 C   0  0
   37.6950    0.0350    0.0000 C   0  0
   38.4100   -0.3770    0.0000 C   0  0
   39.1240    0.0350    0.0000 C   0  0
   39.8390   -0.3770    0.0000 C   0  0
   40.5530    0.0350    0.0000 C   0  0
   41.2680   -0.3770    0.0000 C   0  0
   41.9820    0.0350    0.0000 C   0  0
   42.6970   -0.3770    0.0000 C   0  0
   43.4110    0.0350    0.0000 C   0  0
   44.1260   -0.3770    0.0000 C   0  0
   44.8400    0.0350    0.0000 C   0  0
   44.8400    0.8600    0.0000 O   0  0
   52.6990    3.7480    0.0000 C   0  0
   53.4140    3.3350    0.0000 C   0  0
   54.1280    3.7480    0.0000 C   0  0
   54.8430    3.3350    0.0000 C   0  0
   54.8430    2.5100    0.0000 C   0  0
   55.5570    2.0980    0.0000 C   0  0
   55.5570    1.2730    0.0000 C   0  0
   54.8430    0.8600    0.0000 C   0  0
   54.8430    0.0350    0.0000 C   0  0
   54.1280   -0.3770    0.0000 C   0  0
   53.4140    0.0350    0.0000 C   0  0
   52.6990   -0.3770    0.0000 C   0  0
   51.9850    0.0350    0.0000 C   0  0
   51.2700   -0.3770    0.0000 C   0  0
   50.5560    0.0350    0.0000 C   0  0
   49.8410   -0.3770    0.0000 C   0  0
   49.1270    0.0350    0.0000 C   0  0
   48.4120   -0.3770    0.0000 C   0  0
   48.4120   -1.2020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10473

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17081

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   47.2400   -0.2250    0.0000 C   0  0
   46.5260    0.1880    0.0000 C   0  0  1  0  0  0
   46.5260    1.0130    0.0000 C   0  0
   47.9550    0.1880    0.0000 O   0  0
   45.8110    1.4250    0.0000 O   0  0
   45.8110   -0.2250    0.0000 O   0  0
   41.5250    3.9000    0.0000 C   0  0
   41.5250    4.7250    0.0000 C   0  0
   40.8100    5.1380    0.0000 C   0  0
   40.8100    5.9630    0.0000 C   0  0
   40.0960    6.3750    0.0000 C   0  0
   40.0960    7.2000    0.0000 C   0  0
   40.8100    7.6130    0.0000 C   0  0
   41.5250    7.2000    0.0000 C   0  0
   42.2390    7.6130    0.0000 C   0  0
   42.9540    7.2000    0.0000 C   0  0
   42.9540    6.3750    0.0000 C   0  0
   43.6680    5.9630    0.0000 C   0  0
   43.6680    5.1380    0.0000 C   0  0
   44.3820    4.7250    0.0000 C   0  0
   44.3820    3.9000    0.0000 C   0  0
   45.0970    3.4880    0.0000 C   0  0
   45.0970    2.6630    0.0000 C   0  0
   45.8110    2.2500    0.0000 C   0  0
   46.5260    2.6630    0.0000 O   0  0
   34.3800   -0.2250    0.0000 C   0  0
   35.0940    0.1880    0.0000 C   0  0
   35.8090   -0.2250    0.0000 C   0  0
   36.5230    0.1880    0.0000 C   0  0
   37.2380   -0.2250    0.0000 C   0  0
   37.9520    0.1880    0.0000 C   0  0
   38.6670   -0.2250    0.0000 C   0  0
   39.3810    0.1880    0.0000 C   0  0
   40.0960   -0.2250    0.0000 C   0  0
   40.8100    0.1880    0.0000 C   0  0
   41.5250   -0.2250    0.0000 C   0  0
   42.2390    0.1880    0.0000 C   0  0
   42.9540   -0.2250    0.0000 C   0  0
   43.6680    0.1880    0.0000 C   0  0
   44.3820   -0.2250    0.0000 C   0  0
   45.0970    0.1880    0.0000 C   0  0
   45.0970    1.0130    0.0000 O   0  0
   53.6710    2.6630    0.0000 C   0  0
   54.3850    2.2500    0.0000 C   0  0
   55.1000    2.6630    0.0000 C   0  0
   55.8140    2.2500    0.0000 C   0  0
   56.5280    2.6630    0.0000 C   0  0
   57.2430    2.2500    0.0000 C   0  0
   57.2430    1.4250    0.0000 C   0  0
   56.5280    1.0130    0.0000 C   0  0
   56.5280    0.1880    0.0000 C   0  0
   55.8140   -0.2250    0.0000 C   0  0
   55.1000    0.1880    0.0000 C   0  0
   54.3850   -0.2250    0.0000 C   0  0
   53.6710    0.1880    0.0000 C   0  0
   52.9560   -0.2250    0.0000 C   0  0
   52.2420    0.1880    0.0000 C   0  0
   51.5270   -0.2250    0.0000 C   0  0
   50.8130    0.1880    0.0000 C   0  0
   50.0980   -0.2250    0.0000 C   0  0
   49.3840    0.1880    0.0000 C   0  0
   48.6690   -0.2250    0.0000 C   0  0
   48.6690   -1.0500    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/16:0/20:2(11Z,14Z))[iso6]

> <Source_Id>
HMDB10474

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/16:0/20:2(11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17082

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   39.1840   -8.6420    0.0000 C   0  0
   39.1840   -9.4670    0.0000 C   0  0  1  0  0  0
   38.4700   -9.8790    0.0000 C   0  0
   38.4700   -8.2290    0.0000 O   0  0
   37.7550   -9.4670    0.0000 O   0  0
   39.8980   -9.8790    0.0000 O   0  0
   34.8970  -14.4170    0.0000 C   0  0
   34.8970  -13.5920    0.0000 C   0  0
   34.1830  -13.1790    0.0000 C   0  0
   34.1830  -12.3540    0.0000 C   0  0
   33.4680  -11.9420    0.0000 C   0  0
   32.7540  -12.3540    0.0000 C   0  0
   32.0390  -11.9420    0.0000 C   0  0
   32.0390  -11.1170    0.0000 C   0  0
   31.3250  -10.7040    0.0000 C   0  0
   31.3250   -9.8790    0.0000 C   0  0
   32.0390   -9.4670    0.0000 C   0  0
   32.7540   -9.8790    0.0000 C   0  0
   33.4680   -9.4670    0.0000 C   0  0
   34.1830   -9.8790    0.0000 C   0  0
   34.8970   -9.4670    0.0000 C   0  0
   35.6120   -9.8790    0.0000 C   0  0
   36.3260   -9.4670    0.0000 C   0  0
   37.0410   -9.8790    0.0000 C   0  0
   37.0410  -10.7040    0.0000 O   0  0
   51.3300   -9.8790    0.0000 C   0  0
   50.6160   -9.4670    0.0000 C   0  0
   49.9010   -9.8790    0.0000 C   0  0
   49.1870   -9.4670    0.0000 C   0  0
   48.4720   -9.8790    0.0000 C   0  0
   47.7580   -9.4670    0.0000 C   0  0
   47.0430   -9.8790    0.0000 C   0  0
   46.3290   -9.4670    0.0000 C   0  0
   45.6140   -9.8790    0.0000 C   0  0
   44.9000   -9.4670    0.0000 C   0  0
   44.1850   -9.8790    0.0000 C   0  0
   43.4710   -9.4670    0.0000 C   0  0
   42.7560   -9.8790    0.0000 C   0  0
   42.0420   -9.4670    0.0000 C   0  0
   41.3270   -9.8790    0.0000 C   0  0
   40.6130   -9.4670    0.0000 C   0  0
   40.6130   -8.6420    0.0000 O   0  0
   36.3260   -6.9920    0.0000 C   0  0
   37.0410   -7.4040    0.0000 C   0  0
   37.0410   -8.2290    0.0000 C   0  0
   36.3260   -8.6420    0.0000 C   0  0
   35.6120   -8.2290    0.0000 C   0  0
   34.8970   -8.6420    0.0000 C   0  0
   34.1830   -8.2290    0.0000 C   0  0
   34.1830   -7.4040    0.0000 C   0  0
   33.4680   -6.9920    0.0000 C   0  0
   33.4680   -6.1670    0.0000 C   0  0
   34.1830   -5.7540    0.0000 C   0  0
   34.1830   -4.9290    0.0000 C   0  0
   34.8970   -4.5170    0.0000 C   0  0
   35.6120   -4.9290    0.0000 C   0  0
   36.3260   -4.5170    0.0000 C   0  0
   37.0410   -4.9290    0.0000 C   0  0
   37.0410   -5.7540    0.0000 C   0  0
   37.7550   -6.1670    0.0000 C   0  0
   37.7550   -6.9920    0.0000 C   0  0
   38.4700   -7.4040    0.0000 C   0  0
   39.1840   -6.9920    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10475

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17083

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.5620   -7.9120    0.0000 C   0  0
   39.5620   -8.7380    0.0000 C   0  0  1  0  0  0
   38.8480   -9.1500    0.0000 C   0  0
   40.2770   -7.5000    0.0000 O   0  0
   38.1330   -8.7380    0.0000 O   0  0
   40.2770   -9.1500    0.0000 O   0  0
   26.7020   -8.7380    0.0000 C   0  0
   27.4160   -9.1500    0.0000 C   0  0
   28.1310   -8.7380    0.0000 C   0  0
   28.8450   -9.1500    0.0000 C   0  0
   29.5600   -8.7380    0.0000 C   0  0
   29.5600   -7.9120    0.0000 C   0  0
   30.2740   -7.5000    0.0000 C   0  0
   30.9880   -7.9120    0.0000 C   0  0
   31.7030   -7.5000    0.0000 C   0  0
   32.4170   -7.9120    0.0000 C   0  0
   32.4170   -8.7380    0.0000 C   0  0
   33.1320   -9.1500    0.0000 C   0  0
   33.8460   -8.7380    0.0000 C   0  0
   34.5610   -9.1500    0.0000 C   0  0
   35.2750   -8.7380    0.0000 C   0  0
   35.9900   -9.1500    0.0000 C   0  0
   36.7040   -8.7380    0.0000 C   0  0
   37.4190   -9.1500    0.0000 C   0  0
   37.4190   -9.9750    0.0000 O   0  0
   51.7080   -9.1500    0.0000 C   0  0
   50.9940   -8.7380    0.0000 C   0  0
   50.2790   -9.1500    0.0000 C   0  0
   49.5650   -8.7380    0.0000 C   0  0
   48.8500   -9.1500    0.0000 C   0  0
   48.1360   -8.7380    0.0000 C   0  0
   47.4210   -9.1500    0.0000 C   0  0
   46.7070   -8.7380    0.0000 C   0  0
   45.9920   -9.1500    0.0000 C   0  0
   45.2780   -8.7380    0.0000 C   0  0
   44.5640   -9.1500    0.0000 C   0  0
   43.8490   -8.7380    0.0000 C   0  0
   43.1340   -9.1500    0.0000 C   0  0
   42.4200   -8.7380    0.0000 C   0  0
   41.7060   -9.1500    0.0000 C   0  0
   40.9910   -8.7380    0.0000 C   0  0
   40.9910   -7.9120    0.0000 O   0  0
   34.5610   -5.0250    0.0000 C   0  0
   35.2750   -5.4380    0.0000 C   0  0
   35.9900   -5.0250    0.0000 C   0  0
   36.7040   -5.4380    0.0000 C   0  0
   36.7040   -6.2620    0.0000 C   0  0
   37.4190   -6.6750    0.0000 C   0  0
   38.1330   -6.2620    0.0000 C   0  0
   38.1330   -5.4380    0.0000 C   0  0
   37.4190   -5.0250    0.0000 C   0  0
   37.4190   -4.2000    0.0000 C   0  0
   38.1330   -3.7880    0.0000 C   0  0
   38.1330   -2.9620    0.0000 C   0  0
   38.8480   -2.5500    0.0000 C   0  0
   39.5620   -2.9620    0.0000 C   0  0
   40.2770   -2.5500    0.0000 C   0  0
   40.9910   -2.9620    0.0000 C   0  0
   40.9910   -3.7880    0.0000 C   0  0
   41.7060   -4.2000    0.0000 C   0  0
   41.7060   -5.0250    0.0000 C   0  0
   40.9910   -5.4380    0.0000 C   0  0
   40.9910   -6.2620    0.0000 C   0  0
   40.2770   -6.6750    0.0000 C   0  0
   39.5620   -6.2620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10476

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17084

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   49.1250    0.0390    0.0000 C   0  0
   48.4100    0.4520    0.0000 C   0  0  1  0  0  0
   48.4100    1.2770    0.0000 C   0  0
   49.8390    0.4520    0.0000 O   0  0
   47.6960    1.6890    0.0000 O   0  0
   47.6960    0.0390    0.0000 O   0  0
   43.4090    4.1640    0.0000 C   0  0
   43.4090    4.9890    0.0000 C   0  0
   42.6940    5.4020    0.0000 C   0  0
   42.6940    6.2270    0.0000 C   0  0
   41.9800    6.6390    0.0000 C   0  0
   41.9800    7.4640    0.0000 C   0  0
   42.6940    7.8770    0.0000 C   0  0
   43.4090    7.4640    0.0000 C   0  0
   44.1230    7.8770    0.0000 C   0  0
   44.8380    7.4640    0.0000 C   0  0
   44.8380    6.6390    0.0000 C   0  0
   45.5520    6.2270    0.0000 C   0  0
   45.5520    5.4020    0.0000 C   0  0
   46.2670    4.9890    0.0000 C   0  0
   46.2670    4.1640    0.0000 C   0  0
   46.9810    3.7520    0.0000 C   0  0
   46.9810    2.9270    0.0000 C   0  0
   47.6960    2.5140    0.0000 C   0  0
   48.4100    2.9270    0.0000 O   0  0
   34.8350    0.0390    0.0000 C   0  0
   35.5500    0.4520    0.0000 C   0  0
   36.2640    0.0390    0.0000 C   0  0
   36.9780    0.4520    0.0000 C   0  0
   37.6930    0.0390    0.0000 C   0  0
   38.4080    0.4520    0.0000 C   0  0
   39.1220    0.0390    0.0000 C   0  0
   39.8360    0.4520    0.0000 C   0  0
   40.5510    0.0390    0.0000 C   0  0
   41.2650    0.4520    0.0000 C   0  0
   41.9800    0.0390    0.0000 C   0  0
   42.6940    0.4520    0.0000 C   0  0
   43.4090    0.0390    0.0000 C   0  0
   44.1230    0.4520    0.0000 C   0  0
   44.8380    0.0390    0.0000 C   0  0
   45.5520    0.4520    0.0000 C   0  0
   46.2670    0.0390    0.0000 C   0  0
   46.9810    0.4520    0.0000 C   0  0
   46.9810    1.2770    0.0000 O   0  0
   54.8400    4.1640    0.0000 C   0  0
   55.5550    3.7520    0.0000 C   0  0
   56.2690    4.1640    0.0000 C   0  0
   56.9840    3.7520    0.0000 C   0  0
   56.9840    2.9270    0.0000 C   0  0
   57.6980    2.5140    0.0000 C   0  0
   57.6980    1.6890    0.0000 C   0  0
   56.9840    1.2770    0.0000 C   0  0
   56.9840    0.4520    0.0000 C   0  0
   56.2690    0.0390    0.0000 C   0  0
   55.5550    0.4520    0.0000 C   0  0
   54.8400    0.0390    0.0000 C   0  0
   54.1260    0.4520    0.0000 C   0  0
   53.4110    0.0390    0.0000 C   0  0
   52.6970    0.4520    0.0000 C   0  0
   51.9820    0.0390    0.0000 C   0  0
   51.2680    0.4520    0.0000 C   0  0
   50.5540    0.0390    0.0000 C   0  0
   50.5540   -0.7860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10477

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17085

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.6970   -8.2080    0.0000 C   0  0
   39.6970   -9.0330    0.0000 C   0  0  1  0  0  0
   38.9830   -9.4460    0.0000 C   0  0
   40.4120   -7.7960    0.0000 O   0  0
   38.2680   -9.0330    0.0000 O   0  0
   40.4120   -9.4460    0.0000 O   0  0
   26.8370   -9.0330    0.0000 C   0  0
   27.5510   -9.4460    0.0000 C   0  0
   28.2660   -9.0330    0.0000 C   0  0
   28.9800   -9.4460    0.0000 C   0  0
   29.6940   -9.0330    0.0000 C   0  0
   29.6940   -8.2080    0.0000 C   0  0
   30.4090   -7.7960    0.0000 C   0  0
   31.1230   -8.2080    0.0000 C   0  0
   31.8380   -7.7960    0.0000 C   0  0
   32.5520   -8.2080    0.0000 C   0  0
   32.5520   -9.0330    0.0000 C   0  0
   33.2670   -9.4460    0.0000 C   0  0
   33.9810   -9.0330    0.0000 C   0  0
   34.6960   -9.4460    0.0000 C   0  0
   35.4100   -9.0330    0.0000 C   0  0
   36.1250   -9.4460    0.0000 C   0  0
   36.8390   -9.0330    0.0000 C   0  0
   37.5540   -9.4460    0.0000 C   0  0
   37.5540  -10.2700    0.0000 O   0  0
   53.2720   -9.4460    0.0000 C   0  0
   52.5580   -9.0330    0.0000 C   0  0
   51.8430   -9.4460    0.0000 C   0  0
   51.1290   -9.0330    0.0000 C   0  0
   50.4140   -9.4460    0.0000 C   0  0
   49.7000   -9.0330    0.0000 C   0  0
   48.9850   -9.4460    0.0000 C   0  0
   48.2710   -9.0330    0.0000 C   0  0
   47.5560   -9.4460    0.0000 C   0  0
   46.8420   -9.0330    0.0000 C   0  0
   46.1270   -9.4460    0.0000 C   0  0
   45.4130   -9.0330    0.0000 C   0  0
   44.6980   -9.4460    0.0000 C   0  0
   43.9840   -9.0330    0.0000 C   0  0
   43.2690   -9.4460    0.0000 C   0  0
   42.5550   -9.0330    0.0000 C   0  0
   41.8400   -9.4460    0.0000 C   0  0
   41.1260   -9.0330    0.0000 C   0  0
   41.1260   -8.2080    0.0000 O   0  0
   34.6960   -5.3200    0.0000 C   0  0
   35.4100   -5.7330    0.0000 C   0  0
   36.1250   -5.3200    0.0000 C   0  0
   36.8390   -5.7330    0.0000 C   0  0
   36.8390   -6.5580    0.0000 C   0  0
   37.5540   -6.9700    0.0000 C   0  0
   38.2680   -6.5580    0.0000 C   0  0
   38.2680   -5.7330    0.0000 C   0  0
   37.5540   -5.3200    0.0000 C   0  0
   37.5540   -4.4960    0.0000 C   0  0
   38.2680   -4.0830    0.0000 C   0  0
   38.2680   -3.2580    0.0000 C   0  0
   38.9830   -2.8460    0.0000 C   0  0
   39.6970   -3.2580    0.0000 C   0  0
   40.4120   -2.8460    0.0000 C   0  0
   41.1260   -3.2580    0.0000 C   0  0
   41.1260   -4.0830    0.0000 C   0  0
   41.8400   -4.4960    0.0000 C   0  0
   41.8400   -5.3200    0.0000 C   0  0
   41.1260   -5.7330    0.0000 C   0  0
   41.1260   -6.5580    0.0000 C   0  0
   40.4120   -6.9700    0.0000 C   0  0
   39.6970   -6.5580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10478

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17086

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   38.8650   -2.9540    0.0000 C   0  0
   38.1500   -2.5420    0.0000 C   0  0  1  0  0  0
   38.1500   -1.7170    0.0000 C   0  0
   39.5790   -2.5420    0.0000 O   0  0
   37.4360   -1.3040    0.0000 O   0  0
   37.4360   -2.9540    0.0000 O   0  0
   33.1490    1.1710    0.0000 C   0  0
   33.1490    1.9960    0.0000 C   0  0
   32.4350    2.4080    0.0000 C   0  0
   32.4350    3.2330    0.0000 C   0  0
   31.7200    3.6460    0.0000 C   0  0
   31.7200    4.4710    0.0000 C   0  0
   32.4350    4.8830    0.0000 C   0  0
   33.1490    4.4710    0.0000 C   0  0
   33.8640    4.8830    0.0000 C   0  0
   34.5780    4.4710    0.0000 C   0  0
   34.5780    3.6460    0.0000 C   0  0
   35.2920    3.2330    0.0000 C   0  0
   35.2920    2.4080    0.0000 C   0  0
   36.0070    1.9960    0.0000 C   0  0
   36.0070    1.1710    0.0000 C   0  0
   36.7210    0.7580    0.0000 C   0  0
   36.7210   -0.0670    0.0000 C   0  0
   37.4360   -0.4790    0.0000 C   0  0
   38.1500   -0.0670    0.0000 O   0  0
   31.0060   -6.6670    0.0000 C   0  0
   30.2910   -6.2540    0.0000 C   0  0
   30.2910   -5.4290    0.0000 C   0  0
   29.5770   -5.0170    0.0000 C   0  0
   29.5770   -4.1920    0.0000 C   0  0
   28.8620   -3.7790    0.0000 C   0  0
   28.8620   -2.9540    0.0000 C   0  0
   29.5770   -2.5420    0.0000 C   0  0
   30.2910   -2.9540    0.0000 C   0  0
   31.0060   -2.5420    0.0000 C   0  0
   31.7200   -2.9540    0.0000 C   0  0
   32.4350   -2.5420    0.0000 C   0  0
   33.1490   -2.9540    0.0000 C   0  0
   33.8640   -2.5420    0.0000 C   0  0
   34.5780   -2.9540    0.0000 C   0  0
   35.2920   -2.5420    0.0000 C   0  0
   36.0070   -2.9540    0.0000 C   0  0
   36.7210   -2.5420    0.0000 C   0  0
   36.7210   -1.7170    0.0000 O   0  0
   43.8660   -0.0670    0.0000 C   0  0
   44.5810   -0.4790    0.0000 C   0  0
   45.2950   -0.0670    0.0000 C   0  0
   46.0100   -0.4790    0.0000 C   0  0
   46.7240   -0.0670    0.0000 C   0  0
   47.4380   -0.4790    0.0000 C   0  0
   47.4380   -1.3040    0.0000 C   0  0
   46.7240   -1.7170    0.0000 C   0  0
   46.7240   -2.5420    0.0000 C   0  0
   46.0100   -2.9540    0.0000 C   0  0
   45.2950   -2.5420    0.0000 C   0  0
   44.5810   -2.9540    0.0000 C   0  0
   43.8660   -2.5420    0.0000 C   0  0
   43.1520   -2.9540    0.0000 C   0  0
   42.4370   -2.5420    0.0000 C   0  0
   41.7230   -2.9540    0.0000 C   0  0
   41.0080   -2.5420    0.0000 C   0  0
   40.2940   -2.9540    0.0000 C   0  0
   40.2940   -3.7790    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3]

> <Source_Id>
HMDB10479

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17087

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.7640   -5.4460    0.0000 C   0  0
   39.7640   -4.6210    0.0000 C   0  0  1  0  0  0
   39.0490   -4.2080    0.0000 C   0  0
   40.4780   -5.8580    0.0000 O   0  0
   38.3350   -4.6210    0.0000 O   0  0
   40.4780   -4.2080    0.0000 O   0  0
   34.0480   -7.0960    0.0000 C   0  0
   33.3340   -6.6830    0.0000 C   0  0
   32.6190   -7.0960    0.0000 C   0  0
   31.9040   -6.6830    0.0000 C   0  0
   31.1900   -7.0960    0.0000 C   0  0
   30.4760   -6.6830    0.0000 C   0  0
   30.4760   -5.8580    0.0000 C   0  0
   31.1900   -5.4460    0.0000 C   0  0
   31.1900   -4.6210    0.0000 C   0  0
   31.9040   -4.2080    0.0000 C   0  0
   32.6190   -4.6210    0.0000 C   0  0
   33.3340   -4.2080    0.0000 C   0  0
   34.0480   -4.6210    0.0000 C   0  0
   34.7620   -4.2080    0.0000 C   0  0
   35.4770   -4.6210    0.0000 C   0  0
   36.1910   -4.2080    0.0000 C   0  0
   36.9060   -4.6210    0.0000 C   0  0
   37.6200   -4.2080    0.0000 C   0  0
   37.6200   -3.3830    0.0000 O   0  0
   46.9080   -0.4960    0.0000 C   0  0
   47.6230   -0.9080    0.0000 C   0  0
   47.6230   -1.7330    0.0000 C   0  0
   48.3370   -2.1460    0.0000 C   0  0
   48.3370   -2.9710    0.0000 C   0  0
   49.0520   -3.3830    0.0000 C   0  0
   49.0520   -4.2080    0.0000 C   0  0
   48.3370   -4.6210    0.0000 C   0  0
   47.6230   -4.2080    0.0000 C   0  0
   46.9080   -4.6210    0.0000 C   0  0
   46.1940   -4.2080    0.0000 C   0  0
   45.4800   -4.6210    0.0000 C   0  0
   44.7650   -4.2080    0.0000 C   0  0
   44.0500   -4.6210    0.0000 C   0  0
   43.3360   -4.2080    0.0000 C   0  0
   42.6220   -4.6210    0.0000 C   0  0
   41.9070   -4.2080    0.0000 C   0  0
   41.1930   -4.6210    0.0000 C   0  0
   41.1930   -5.4460    0.0000 O   0  0
   43.3360   -8.3330    0.0000 C   0  0
   42.6220   -7.9210    0.0000 C   0  0
   42.6220   -7.0960    0.0000 C   0  0
   43.3360   -6.6830    0.0000 C   0  0
   43.3360   -5.8580    0.0000 C   0  0
   44.0500   -5.4460    0.0000 C   0  0
   44.7650   -5.8580    0.0000 C   0  0
   44.7650   -6.6830    0.0000 C   0  0
   45.4800   -7.0960    0.0000 C   0  0
   45.4800   -7.9210    0.0000 C   0  0
   44.7650   -8.3330    0.0000 C   0  0
   44.7650   -9.1580    0.0000 C   0  0
   44.0500   -9.5710    0.0000 C   0  0
   43.3360   -9.1580    0.0000 C   0  0
   42.6220   -9.5710    0.0000 C   0  0
   41.9070   -9.1580    0.0000 C   0  0
   41.9070   -8.3330    0.0000 C   0  0
   41.1930   -7.9210    0.0000 C   0  0
   41.1930   -7.0960    0.0000 C   0  0
   40.4780   -6.6830    0.0000 C   0  0
   39.7640   -7.0960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Source_Id>
HMDB10480

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17088

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   38.7250   -6.6720    0.0000 C   0  0
   38.7250   -5.8470    0.0000 C   0  0  1  0  0  0
   38.0100   -5.4350    0.0000 C   0  0
   38.0100   -7.0850    0.0000 O   0  0
   37.2960   -5.8470    0.0000 O   0  0
   39.4390   -5.4350    0.0000 O   0  0
   33.0090   -8.3220    0.0000 C   0  0
   32.2950   -7.9100    0.0000 C   0  0
   31.5800   -8.3220    0.0000 C   0  0
   30.8660   -7.9100    0.0000 C   0  0
   30.1510   -8.3220    0.0000 C   0  0
   29.4370   -7.9100    0.0000 C   0  0
   29.4370   -7.0850    0.0000 C   0  0
   30.1510   -6.6720    0.0000 C   0  0
   30.1510   -5.8470    0.0000 C   0  0
   30.8660   -5.4350    0.0000 C   0  0
   31.5800   -5.8470    0.0000 C   0  0
   32.2950   -5.4350    0.0000 C   0  0
   33.0090   -5.8470    0.0000 C   0  0
   33.7240   -5.4350    0.0000 C   0  0
   34.4380   -5.8470    0.0000 C   0  0
   35.1530   -5.4350    0.0000 C   0  0
   35.8670   -5.8470    0.0000 C   0  0
   36.5820   -5.4350    0.0000 C   0  0
   36.5820   -4.6100    0.0000 O   0  0
   43.7260   -0.4850    0.0000 C   0  0
   44.4410   -0.8970    0.0000 C   0  0
   44.4410   -1.7220    0.0000 C   0  0
   45.1550   -2.1350    0.0000 C   0  0
   45.1550   -2.9600    0.0000 C   0  0
   45.8700   -3.3720    0.0000 C   0  0
   45.8700   -4.1970    0.0000 C   0  0
   46.5840   -4.6100    0.0000 C   0  0
   46.5840   -5.4350    0.0000 C   0  0
   45.8700   -5.8470    0.0000 C   0  0
   45.1550   -5.4350    0.0000 C   0  0
   44.4410   -5.8470    0.0000 C   0  0
   43.7260   -5.4350    0.0000 C   0  0
   43.0120   -5.8470    0.0000 C   0  0
   42.2970   -5.4350    0.0000 C   0  0
   41.5830   -5.8470    0.0000 C   0  0
   40.8680   -5.4350    0.0000 C   0  0
   40.1540   -5.8470    0.0000 C   0  0
   40.1540   -6.6720    0.0000 O   0  0
   38.0100   -9.5600    0.0000 C   0  0
   38.0100  -10.3850    0.0000 C   0  0
   38.7250  -10.7970    0.0000 C   0  0
   38.7250  -11.6220    0.0000 C   0  0
   39.4390  -12.0350    0.0000 C   0  0
   39.4390  -12.8600    0.0000 C   0  0
   38.7250  -13.2720    0.0000 C   0  0
   38.0100  -12.8600    0.0000 C   0  0
   37.2960  -13.2720    0.0000 C   0  0
   36.5820  -12.8600    0.0000 C   0  0
   36.5820  -12.0350    0.0000 C   0  0
   35.8670  -11.6220    0.0000 C   0  0
   35.8670  -10.7970    0.0000 C   0  0
   36.5820  -10.3850    0.0000 C   0  0
   36.5820   -9.5600    0.0000 C   0  0
   37.2960   -9.1470    0.0000 C   0  0
   37.2960   -8.3220    0.0000 C   0  0
   38.0100   -7.9100    0.0000 C   0  0
   38.7250   -8.3220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]

> <Source_Id>
HMDB10481

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17089

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   40.4310   -2.1330    0.0000 C   0  0
   39.7170   -1.7200    0.0000 C   0  0  1  0  0  0
   39.0020   -2.1330    0.0000 C   0  0
   41.1460   -1.7200    0.0000 O   0  0
   38.2880   -1.7200    0.0000 O   0  0
   39.7170   -0.8950    0.0000 O   0  0
   35.4300   -6.6700    0.0000 C   0  0
   35.4300   -5.8450    0.0000 C   0  0
   34.7150   -5.4330    0.0000 C   0  0
   34.7150   -4.6080    0.0000 C   0  0
   34.0010   -4.1950    0.0000 C   0  0
   33.2860   -4.6080    0.0000 C   0  0
   32.5720   -4.1950    0.0000 C   0  0
   32.5720   -3.3700    0.0000 C   0  0
   31.8570   -2.9580    0.0000 C   0  0
   31.8570   -2.1330    0.0000 C   0  0
   32.5720   -1.7200    0.0000 C   0  0
   33.2860   -2.1330    0.0000 C   0  0
   34.0010   -1.7200    0.0000 C   0  0
   34.7150   -2.1330    0.0000 C   0  0
   35.4300   -1.7200    0.0000 C   0  0
   36.1440   -2.1330    0.0000 C   0  0
   36.8590   -1.7200    0.0000 C   0  0
   37.5730   -2.1330    0.0000 C   0  0
   37.5730   -2.9580    0.0000 O   0  0
   37.5730    5.2920    0.0000 C   0  0
   38.2880    5.7050    0.0000 C   0  0
   39.0020    5.2920    0.0000 C   0  0
   39.7170    5.7050    0.0000 C   0  0
   40.4310    5.2920    0.0000 C   0  0
   41.1460    5.7050    0.0000 C   0  0
   41.8600    5.2920    0.0000 C   0  0
   42.5740    5.7050    0.0000 C   0  0
   43.2890    5.2920    0.0000 C   0  0
   43.2890    4.4670    0.0000 C   0  0
   42.5740    4.0550    0.0000 C   0  0
   42.5740    3.2300    0.0000 C   0  0
   41.8600    2.8170    0.0000 C   0  0
   41.8600    1.9920    0.0000 C   0  0
   41.1460    1.5800    0.0000 C   0  0
   41.1460    0.7550    0.0000 C   0  0
   40.4310    0.3420    0.0000 C   0  0
   40.4310   -0.4830    0.0000 C   0  0
   41.1460   -0.8950    0.0000 O   0  0
   46.1470    1.9920    0.0000 C   0  0
   46.8610    1.5800    0.0000 C   0  0
   47.5760    1.9920    0.0000 C   0  0
   48.2900    1.5800    0.0000 C   0  0
   48.2900    0.7550    0.0000 C   0  0
   49.0050    0.3420    0.0000 C   0  0
   49.0050   -0.4830    0.0000 C   0  0
   48.2900   -0.8950    0.0000 C   0  0
   48.2900   -1.7200    0.0000 C   0  0
   47.5760   -2.1330    0.0000 C   0  0
   46.8610   -1.7200    0.0000 C   0  0
   46.1470   -2.1330    0.0000 C   0  0
   45.4320   -1.7200    0.0000 C   0  0
   44.7180   -2.1330    0.0000 C   0  0
   44.0030   -1.7200    0.0000 C   0  0
   43.2890   -2.1330    0.0000 C   0  0
   42.5740   -1.7200    0.0000 C   0  0
   41.8600   -2.1330    0.0000 C   0  0
   41.8600   -2.9580    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10482

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17090

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.4080   -5.3860    0.0000 C   0  0
   39.4080   -4.5600    0.0000 C   0  0  1  0  0  0
   38.6930   -4.1480    0.0000 C   0  0
   40.1220   -5.7980    0.0000 O   0  0
   37.9780   -4.5600    0.0000 O   0  0
   40.1220   -4.1480    0.0000 O   0  0
   33.6920   -7.0360    0.0000 C   0  0
   32.9770   -6.6230    0.0000 C   0  0
   32.2630   -7.0360    0.0000 C   0  0
   31.5480   -6.6230    0.0000 C   0  0
   30.8340   -7.0360    0.0000 C   0  0
   30.1190   -6.6230    0.0000 C   0  0
   30.1190   -5.7980    0.0000 C   0  0
   30.8340   -5.3860    0.0000 C   0  0
   30.8340   -4.5600    0.0000 C   0  0
   31.5480   -4.1480    0.0000 C   0  0
   32.2630   -4.5600    0.0000 C   0  0
   32.9770   -4.1480    0.0000 C   0  0
   33.6920   -4.5600    0.0000 C   0  0
   34.4060   -4.1480    0.0000 C   0  0
   35.1210   -4.5600    0.0000 C   0  0
   35.8350   -4.1480    0.0000 C   0  0
   36.5500   -4.5600    0.0000 C   0  0
   37.2640   -4.1480    0.0000 C   0  0
   37.2640   -3.3230    0.0000 O   0  0
   44.4090    0.8020    0.0000 C   0  0
   45.1230    0.3900    0.0000 C   0  0
   45.1230   -0.4360    0.0000 C   0  0
   45.8380   -0.8480    0.0000 C   0  0
   45.8380   -1.6730    0.0000 C   0  0
   46.5520   -2.0860    0.0000 C   0  0
   46.5520   -2.9100    0.0000 C   0  0
   47.2670   -3.3230    0.0000 C   0  0
   47.2670   -4.1480    0.0000 C   0  0
   46.5520   -4.5600    0.0000 C   0  0
   45.8380   -4.1480    0.0000 C   0  0
   45.1230   -4.5600    0.0000 C   0  0
   44.4090   -4.1480    0.0000 C   0  0
   43.6940   -4.5600    0.0000 C   0  0
   42.9800   -4.1480    0.0000 C   0  0
   42.2650   -4.5600    0.0000 C   0  0
   41.5510   -4.1480    0.0000 C   0  0
   40.8360   -4.5600    0.0000 C   0  0
   40.8360   -5.3860    0.0000 O   0  0
   42.2650   -7.0360    0.0000 C   0  0
   41.5510   -6.6230    0.0000 C   0  0
   41.5510   -5.7980    0.0000 C   0  0
   42.2650   -5.3860    0.0000 C   0  0
   42.9800   -5.7980    0.0000 C   0  0
   43.6940   -5.3860    0.0000 C   0  0
   44.4090   -5.7980    0.0000 C   0  0
   44.4090   -6.6230    0.0000 C   0  0
   45.1230   -7.0360    0.0000 C   0  0
   45.1230   -7.8600    0.0000 C   0  0
   44.4090   -8.2730    0.0000 C   0  0
   44.4090   -9.0980    0.0000 C   0  0
   43.6940   -9.5100    0.0000 C   0  0
   42.9800   -9.0980    0.0000 C   0  0
   42.2650   -9.5100    0.0000 C   0  0
   41.5510   -9.0980    0.0000 C   0  0
   41.5510   -8.2730    0.0000 C   0  0
   40.8360   -7.8600    0.0000 C   0  0
   40.8360   -7.0360    0.0000 C   0  0
   40.1220   -6.6230    0.0000 C   0  0
   39.4080   -7.0360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10483

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17091

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   40.6360   -1.9970    0.0000 C   0  0
   39.9220   -1.5840    0.0000 C   0  0  1  0  0  0
   39.2080   -1.9970    0.0000 C   0  0
   41.3510   -1.5840    0.0000 O   0  0
   38.4930   -1.5840    0.0000 O   0  0
   39.9220   -0.7590    0.0000 O   0  0
   35.6350   -6.5340    0.0000 C   0  0
   35.6350   -5.7090    0.0000 C   0  0
   34.9210   -5.2970    0.0000 C   0  0
   34.9210   -4.4720    0.0000 C   0  0
   34.2060   -4.0590    0.0000 C   0  0
   33.4920   -4.4720    0.0000 C   0  0
   32.7770   -4.0590    0.0000 C   0  0
   32.7770   -3.2340    0.0000 C   0  0
   32.0630   -2.8220    0.0000 C   0  0
   32.0630   -1.9970    0.0000 C   0  0
   32.7770   -1.5840    0.0000 C   0  0
   33.4920   -1.9970    0.0000 C   0  0
   34.2060   -1.5840    0.0000 C   0  0
   34.9210   -1.9970    0.0000 C   0  0
   35.6350   -1.5840    0.0000 C   0  0
   36.3500   -1.9970    0.0000 C   0  0
   37.0640   -1.5840    0.0000 C   0  0
   37.7780   -1.9970    0.0000 C   0  0
   37.7780   -2.8220    0.0000 O   0  0
   37.7780    5.4280    0.0000 C   0  0
   38.4930    5.8410    0.0000 C   0  0
   39.2080    5.4280    0.0000 C   0  0
   39.9220    5.8410    0.0000 C   0  0
   40.6360    5.4280    0.0000 C   0  0
   41.3510    5.8410    0.0000 C   0  0
   42.0650    5.4280    0.0000 C   0  0
   42.7800    5.8410    0.0000 C   0  0
   43.4940    5.4280    0.0000 C   0  0
   43.4940    4.6030    0.0000 C   0  0
   42.7800    4.1910    0.0000 C   0  0
   42.7800    3.3660    0.0000 C   0  0
   42.0650    2.9530    0.0000 C   0  0
   42.0650    2.1280    0.0000 C   0  0
   41.3510    1.7160    0.0000 C   0  0
   41.3510    0.8910    0.0000 C   0  0
   40.6360    0.4780    0.0000 C   0  0
   40.6360   -0.3470    0.0000 C   0  0
   41.3510   -0.7590    0.0000 O   0  0
   47.0670    0.8910    0.0000 C   0  0
   47.7810    0.4780    0.0000 C   0  0
   48.4960    0.8910    0.0000 C   0  0
   49.2100    0.4780    0.0000 C   0  0
   49.9240    0.8910    0.0000 C   0  0
   50.6390    0.4780    0.0000 C   0  0
   50.6390   -0.3470    0.0000 C   0  0
   49.9240   -0.7590    0.0000 C   0  0
   49.9240   -1.5840    0.0000 C   0  0
   49.2100   -1.9970    0.0000 C   0  0
   48.4960   -1.5840    0.0000 C   0  0
   47.7810   -1.9970    0.0000 C   0  0
   47.0670   -1.5840    0.0000 C   0  0
   46.3520   -1.9970    0.0000 C   0  0
   45.6380   -1.5840    0.0000 C   0  0
   44.9230   -1.9970    0.0000 C   0  0
   44.2090   -1.5840    0.0000 C   0  0
   43.4940   -1.9970    0.0000 C   0  0
   42.7800   -1.5840    0.0000 C   0  0
   42.0650   -1.9970    0.0000 C   0  0
   42.0650   -2.8220    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6]

> <Source_Id>
HMDB10484

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17092

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   37.8590  -11.2960    0.0000 C   0  0
   37.1450  -11.7080    0.0000 C   0  0  1  0  0  0
   36.4300  -11.2960    0.0000 C   0  0
   38.5740  -11.7080    0.0000 O   0  0
   35.7160  -11.7080    0.0000 O   0  0
   37.1450  -12.5340    0.0000 O   0  0
   31.4290  -14.1840    0.0000 C   0  0
   30.7150  -13.7710    0.0000 C   0  0
   30.0000  -14.1840    0.0000 C   0  0
   29.2860  -13.7710    0.0000 C   0  0
   28.5710  -14.1840    0.0000 C   0  0
   27.8570  -13.7710    0.0000 C   0  0
   27.8570  -12.9460    0.0000 C   0  0
   28.5710  -12.5340    0.0000 C   0  0
   28.5710  -11.7080    0.0000 C   0  0
   29.2860  -11.2960    0.0000 C   0  0
   30.0000  -11.7080    0.0000 C   0  0
   30.7150  -11.2960    0.0000 C   0  0
   31.4290  -11.7080    0.0000 C   0  0
   32.1440  -11.2960    0.0000 C   0  0
   32.8580  -11.7080    0.0000 C   0  0
   33.5730  -11.2960    0.0000 C   0  0
   34.2870  -11.7080    0.0000 C   0  0
   35.0020  -11.2960    0.0000 C   0  0
   35.0020  -10.4710    0.0000 O   0  0
   39.2880  -18.7210    0.0000 C   0  0
   38.5740  -19.1340    0.0000 C   0  0
   37.8590  -18.7210    0.0000 C   0  0
   37.1450  -19.1340    0.0000 C   0  0
   36.4300  -18.7210    0.0000 C   0  0
   35.7160  -19.1340    0.0000 C   0  0
   35.0020  -18.7210    0.0000 C   0  0
   34.2870  -19.1340    0.0000 C   0  0
   33.5730  -18.7210    0.0000 C   0  0
   33.5730  -17.8960    0.0000 C   0  0
   34.2870  -17.4840    0.0000 C   0  0
   34.2870  -16.6580    0.0000 C   0  0
   35.0020  -16.2460    0.0000 C   0  0
   35.0020  -15.4210    0.0000 C   0  0
   35.7160  -15.0080    0.0000 C   0  0
   35.7160  -14.1840    0.0000 C   0  0
   36.4300  -13.7710    0.0000 C   0  0
   36.4300  -12.9460    0.0000 C   0  0
   35.7160  -12.5340    0.0000 O   0  0
   42.1460  -10.4710    0.0000 C   0  0
   42.8610  -10.0580    0.0000 C   0  0
   42.8610   -9.2340    0.0000 C   0  0
   43.5750   -8.8210    0.0000 C   0  0
   43.5750   -7.9960    0.0000 C   0  0
   44.2900   -7.5840    0.0000 C   0  0
   45.0040   -7.9960    0.0000 C   0  0
   45.0040   -8.8210    0.0000 C   0  0
   45.7190   -9.2340    0.0000 C   0  0
   45.7190  -10.0580    0.0000 C   0  0
   45.0040  -10.4710    0.0000 C   0  0
   45.0040  -11.2960    0.0000 C   0  0
   44.2900  -11.7080    0.0000 C   0  0
   43.5750  -11.2960    0.0000 C   0  0
   42.8610  -11.7080    0.0000 C   0  0
   42.1460  -11.2960    0.0000 C   0  0
   41.4320  -11.7080    0.0000 C   0  0
   40.7170  -11.2960    0.0000 C   0  0
   40.0030  -11.7080    0.0000 C   0  0
   39.2880  -11.2960    0.0000 C   0  0
   39.2880  -10.4710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]

> <Source_Id>
HMDB10485

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17093

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.6440   -5.6340    0.0000 C   0  0
   39.6440   -4.8090    0.0000 C   0  0  1  0  0  0
   38.9290   -4.3960    0.0000 C   0  0
   40.3580   -6.0460    0.0000 O   0  0
   38.2150   -4.8090    0.0000 O   0  0
   40.3580   -4.3960    0.0000 O   0  0
   33.9280   -7.2840    0.0000 C   0  0
   33.2140   -6.8710    0.0000 C   0  0
   32.4990   -7.2840    0.0000 C   0  0
   31.7850   -6.8710    0.0000 C   0  0
   31.0700   -7.2840    0.0000 C   0  0
   30.3560   -6.8710    0.0000 C   0  0
   30.3560   -6.0460    0.0000 C   0  0
   31.0700   -5.6340    0.0000 C   0  0
   31.0700   -4.8090    0.0000 C   0  0
   31.7850   -4.3960    0.0000 C   0  0
   32.4990   -4.8090    0.0000 C   0  0
   33.2140   -4.3960    0.0000 C   0  0
   33.9280   -4.8090    0.0000 C   0  0
   34.6420   -4.3960    0.0000 C   0  0
   35.3570   -4.8090    0.0000 C   0  0
   36.0710   -4.3960    0.0000 C   0  0
   36.7860   -4.8090    0.0000 C   0  0
   37.5000   -4.3960    0.0000 C   0  0
   37.5000   -3.5710    0.0000 O   0  0
   44.6450    0.5540    0.0000 C   0  0
   45.3600    0.1410    0.0000 C   0  0
   45.3600   -0.6840    0.0000 C   0  0
   46.0740   -1.0960    0.0000 C   0  0
   46.0740   -1.9210    0.0000 C   0  0
   46.7880   -2.3340    0.0000 C   0  0
   46.7880   -3.1590    0.0000 C   0  0
   47.5030   -3.5710    0.0000 C   0  0
   47.5030   -4.3960    0.0000 C   0  0
   46.7880   -4.8090    0.0000 C   0  0
   46.0740   -4.3960    0.0000 C   0  0
   45.3600   -4.8090    0.0000 C   0  0
   44.6450   -4.3960    0.0000 C   0  0
   43.9310   -4.8090    0.0000 C   0  0
   43.2160   -4.3960    0.0000 C   0  0
   42.5020   -4.8090    0.0000 C   0  0
   41.7870   -4.3960    0.0000 C   0  0
   41.0730   -4.8090    0.0000 C   0  0
   41.0730   -5.6340    0.0000 O   0  0
   43.9310   -9.7590    0.0000 C   0  0
   43.2160   -9.3460    0.0000 C   0  0
   43.2160   -8.5210    0.0000 C   0  0
   43.9310   -8.1090    0.0000 C   0  0
   43.9310   -7.2840    0.0000 C   0  0
   44.6450   -6.8710    0.0000 C   0  0
   45.3600   -7.2840    0.0000 C   0  0
   45.3600   -8.1090    0.0000 C   0  0
   46.0740   -8.5210    0.0000 C   0  0
   46.0740   -9.3460    0.0000 C   0  0
   45.3600   -9.7590    0.0000 C   0  0
   45.3600  -10.5840    0.0000 C   0  0
   44.6450  -10.9960    0.0000 C   0  0
   43.9310  -10.5840    0.0000 C   0  0
   43.2160  -10.9960    0.0000 C   0  0
   42.5020  -10.5840    0.0000 C   0  0
   42.5020   -9.7590    0.0000 C   0  0
   41.7870   -9.3460    0.0000 C   0  0
   41.7870   -8.5210    0.0000 C   0  0
   41.0730   -8.1090    0.0000 C   0  0
   41.0730   -7.2840    0.0000 C   0  0
   40.3580   -6.8710    0.0000 C   0  0
   39.6440   -7.2840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6]

> <Source_Id>
HMDB10486

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17094

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.5710   -5.5860    0.0000 C   0  0
   39.5710   -4.7610    0.0000 C   0  0  1  0  0  0
   38.8560   -4.3480    0.0000 C   0  0
   40.2860   -5.9980    0.0000 O   0  0
   38.1420   -4.7610    0.0000 O   0  0
   40.2860   -4.3480    0.0000 O   0  0
   33.8550   -7.2360    0.0000 C   0  0
   33.1410   -6.8230    0.0000 C   0  0
   32.4260   -7.2360    0.0000 C   0  0
   31.7120   -6.8230    0.0000 C   0  0
   30.9970   -7.2360    0.0000 C   0  0
   30.2830   -6.8230    0.0000 C   0  0
   30.2830   -5.9980    0.0000 C   0  0
   30.9970   -5.5860    0.0000 C   0  0
   30.9970   -4.7610    0.0000 C   0  0
   31.7120   -4.3480    0.0000 C   0  0
   32.4260   -4.7610    0.0000 C   0  0
   33.1410   -4.3480    0.0000 C   0  0
   33.8550   -4.7610    0.0000 C   0  0
   34.5700   -4.3480    0.0000 C   0  0
   35.2840   -4.7610    0.0000 C   0  0
   35.9990   -4.3480    0.0000 C   0  0
   36.7130   -4.7610    0.0000 C   0  0
   37.4280   -4.3480    0.0000 C   0  0
   37.4280   -3.5230    0.0000 O   0  0
   44.5720    0.6020    0.0000 C   0  0
   45.2870    0.1890    0.0000 C   0  0
   45.2870   -0.6360    0.0000 C   0  0
   46.0010   -1.0480    0.0000 C   0  0
   46.0010   -1.8730    0.0000 C   0  0
   46.7160   -2.2860    0.0000 C   0  0
   46.7160   -3.1110    0.0000 C   0  0
   47.4300   -3.5230    0.0000 C   0  0
   47.4300   -4.3480    0.0000 C   0  0
   46.7160   -4.7610    0.0000 C   0  0
   46.0010   -4.3480    0.0000 C   0  0
   45.2870   -4.7610    0.0000 C   0  0
   44.5720   -4.3480    0.0000 C   0  0
   43.8580   -4.7610    0.0000 C   0  0
   43.1430   -4.3480    0.0000 C   0  0
   42.4290   -4.7610    0.0000 C   0  0
   41.7140   -4.3480    0.0000 C   0  0
   41.0000   -4.7610    0.0000 C   0  0
   41.0000   -5.5860    0.0000 O   0  0
   43.1430   -8.4730    0.0000 C   0  0
   42.4290   -8.0610    0.0000 C   0  0
   42.4290   -7.2360    0.0000 C   0  0
   43.1430   -6.8230    0.0000 C   0  0
   43.8580   -7.2360    0.0000 C   0  0
   44.5720   -6.8230    0.0000 C   0  0
   45.2870   -7.2360    0.0000 C   0  0
   45.2870   -8.0610    0.0000 C   0  0
   46.0010   -8.4730    0.0000 C   0  0
   46.0010   -9.2980    0.0000 C   0  0
   45.2870   -9.7110    0.0000 C   0  0
   45.2870  -10.5360    0.0000 C   0  0
   44.5720  -10.9480    0.0000 C   0  0
   43.8580  -10.5360    0.0000 C   0  0
   43.1430  -10.9480    0.0000 C   0  0
   42.4290  -10.5360    0.0000 C   0  0
   42.4290   -9.7110    0.0000 C   0  0
   41.7140   -9.2980    0.0000 C   0  0
   41.7140   -8.4730    0.0000 C   0  0
   41.0000   -8.0610    0.0000 C   0  0
   41.0000   -7.2360    0.0000 C   0  0
   40.2860   -6.8230    0.0000 C   0  0
   39.5710   -7.2360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10487

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17095

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.8430   -7.3030    0.0000 C   0  0
   38.8430   -6.4780    0.0000 C   0  0  1  0  0  0
   38.1290   -6.0660    0.0000 C   0  0
   38.1290   -7.7160    0.0000 O   0  0
   37.4140   -6.4780    0.0000 O   0  0
   39.5580   -6.0660    0.0000 O   0  0
   28.8400  -11.4280    0.0000 C   0  0
   29.5550  -11.0160    0.0000 C   0  0
   29.5550  -10.1910    0.0000 C   0  0
   30.2690   -9.7780    0.0000 C   0  0
   30.2690   -8.9530    0.0000 C   0  0
   29.5550   -8.5410    0.0000 C   0  0
   29.5550   -7.7160    0.0000 C   0  0
   30.2690   -7.3030    0.0000 C   0  0
   30.2690   -6.4780    0.0000 C   0  0
   30.9840   -6.0660    0.0000 C   0  0
   31.6980   -6.4780    0.0000 C   0  0
   32.4130   -6.0660    0.0000 C   0  0
   33.1270   -6.4780    0.0000 C   0  0
   33.8420   -6.0660    0.0000 C   0  0
   34.5560   -6.4780    0.0000 C   0  0
   35.2710   -6.0660    0.0000 C   0  0
   35.9850   -6.4780    0.0000 C   0  0
   36.7000   -6.0660    0.0000 C   0  0
   36.7000   -5.2410    0.0000 O   0  0
   51.7040   -4.8280    0.0000 C   0  0
   50.9890   -5.2410    0.0000 C   0  0
   50.2750   -4.8280    0.0000 C   0  0
   49.5600   -5.2410    0.0000 C   0  0
   48.8460   -4.8280    0.0000 C   0  0
   48.1310   -5.2410    0.0000 C   0  0
   47.4170   -4.8280    0.0000 C   0  0
   46.7020   -5.2410    0.0000 C   0  0
   46.7020   -6.0660    0.0000 C   0  0
   45.9880   -6.4780    0.0000 C   0  0
   45.2730   -6.0660    0.0000 C   0  0
   44.5590   -6.4780    0.0000 C   0  0
   43.8440   -6.0660    0.0000 C   0  0
   43.1300   -6.4780    0.0000 C   0  0
   42.4150   -6.0660    0.0000 C   0  0
   41.7010   -6.4780    0.0000 C   0  0
   40.9860   -6.0660    0.0000 C   0  0
   40.2720   -6.4780    0.0000 C   0  0
   40.2720   -7.3030    0.0000 O   0  0
   33.8420  -15.1410    0.0000 C   0  0
   34.5560  -14.7280    0.0000 C   0  0
   34.5560  -13.9030    0.0000 C   0  0
   35.2710  -13.4910    0.0000 C   0  0
   35.9850  -13.9030    0.0000 C   0  0
   36.7000  -13.4910    0.0000 C   0  0
   37.4140  -13.9030    0.0000 C   0  0
   37.4140  -14.7280    0.0000 C   0  0
   38.1290  -15.1410    0.0000 C   0  0
   38.8430  -14.7280    0.0000 C   0  0
   38.8430  -13.9030    0.0000 C   0  0
   39.5580  -13.4910    0.0000 C   0  0
   39.5580  -12.6660    0.0000 C   0  0
   38.8430  -12.2530    0.0000 C   0  0
   38.1290  -12.6660    0.0000 C   0  0
   37.4140  -12.2530    0.0000 C   0  0
   37.4140  -11.4280    0.0000 C   0  0
   36.7000  -11.0160    0.0000 C   0  0
   36.7000  -10.1910    0.0000 C   0  0
   37.4140   -9.7780    0.0000 C   0  0
   37.4140   -8.9530    0.0000 C   0  0
   38.1290   -8.5410    0.0000 C   0  0
   38.8430   -8.9530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10488

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17096

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   38.8600   -6.7280    0.0000 C   0  0
   38.8600   -5.9030    0.0000 C   0  0  1  0  0  0
   38.1460   -5.4900    0.0000 C   0  0
   38.1460   -7.1400    0.0000 O   0  0
   37.4310   -5.9030    0.0000 O   0  0
   39.5750   -5.4900    0.0000 O   0  0
   33.1440   -8.3780    0.0000 C   0  0
   32.4300   -7.9660    0.0000 C   0  0
   31.7160   -8.3780    0.0000 C   0  0
   31.0010   -7.9660    0.0000 C   0  0
   30.2870   -8.3780    0.0000 C   0  0
   29.5720   -7.9660    0.0000 C   0  0
   29.5720   -7.1400    0.0000 C   0  0
   30.2870   -6.7280    0.0000 C   0  0
   30.2870   -5.9030    0.0000 C   0  0
   31.0010   -5.4900    0.0000 C   0  0
   31.7160   -5.9030    0.0000 C   0  0
   32.4300   -5.4900    0.0000 C   0  0
   33.1440   -5.9030    0.0000 C   0  0
   33.8590   -5.4900    0.0000 C   0  0
   34.5740   -5.9030    0.0000 C   0  0
   35.2880   -5.4900    0.0000 C   0  0
   36.0020   -5.9030    0.0000 C   0  0
   36.7170   -5.4900    0.0000 C   0  0
   36.7170   -4.6660    0.0000 O   0  0
   43.8620   -3.0160    0.0000 C   0  0
   44.5760   -3.4280    0.0000 C   0  0
   45.2900   -3.0160    0.0000 C   0  0
   46.0050   -3.4280    0.0000 C   0  0
   46.7200   -3.0160    0.0000 C   0  0
   47.4340   -3.4280    0.0000 C   0  0
   47.4340   -4.2530    0.0000 C   0  0
   46.7200   -4.6660    0.0000 C   0  0
   46.7200   -5.4900    0.0000 C   0  0
   46.0050   -5.9030    0.0000 C   0  0
   45.2900   -5.4900    0.0000 C   0  0
   44.5760   -5.9030    0.0000 C   0  0
   43.8620   -5.4900    0.0000 C   0  0
   43.1470   -5.9030    0.0000 C   0  0
   42.4330   -5.4900    0.0000 C   0  0
   41.7180   -5.9030    0.0000 C   0  0
   41.0040   -5.4900    0.0000 C   0  0
   40.2890   -5.9030    0.0000 C   0  0
   40.2890   -6.7280    0.0000 O   0  0
   38.1460   -9.6160    0.0000 C   0  0
   38.1460  -10.4400    0.0000 C   0  0
   38.8600  -10.8530    0.0000 C   0  0
   38.8600  -11.6780    0.0000 C   0  0
   39.5750  -12.0900    0.0000 C   0  0
   39.5750  -12.9160    0.0000 C   0  0
   38.8600  -13.3280    0.0000 C   0  0
   38.1460  -12.9160    0.0000 C   0  0
   37.4310  -13.3280    0.0000 C   0  0
   36.7170  -12.9160    0.0000 C   0  0
   36.7170  -12.0900    0.0000 C   0  0
   36.0020  -11.6780    0.0000 C   0  0
   36.0020  -10.8530    0.0000 C   0  0
   36.7170  -10.4400    0.0000 C   0  0
   36.7170   -9.6160    0.0000 C   0  0
   37.4310   -9.2030    0.0000 C   0  0
   37.4310   -8.3780    0.0000 C   0  0
   38.1460   -7.9660    0.0000 C   0  0
   38.8600   -8.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso3]

> <Source_Id>
HMDB10489

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17097

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   40.5470   -2.0430    0.0000 C   0  0
   39.8330   -1.6310    0.0000 C   0  0  1  0  0  0
   39.1180   -2.0430    0.0000 C   0  0
   41.2620   -1.6310    0.0000 O   0  0
   38.4040   -1.6310    0.0000 O   0  0
   39.8330   -0.8060    0.0000 O   0  0
   35.5460   -6.5810    0.0000 C   0  0
   35.5460   -5.7560    0.0000 C   0  0
   34.8310   -5.3430    0.0000 C   0  0
   34.8310   -4.5180    0.0000 C   0  0
   34.1170   -4.1060    0.0000 C   0  0
   33.4020   -4.5180    0.0000 C   0  0
   32.6880   -4.1060    0.0000 C   0  0
   32.6880   -3.2810    0.0000 C   0  0
   31.9730   -2.8680    0.0000 C   0  0
   31.9730   -2.0430    0.0000 C   0  0
   32.6880   -1.6310    0.0000 C   0  0
   33.4020   -2.0430    0.0000 C   0  0
   34.1170   -1.6310    0.0000 C   0  0
   34.8310   -2.0430    0.0000 C   0  0
   35.5460   -1.6310    0.0000 C   0  0
   36.2600   -2.0430    0.0000 C   0  0
   36.9750   -1.6310    0.0000 C   0  0
   37.6890   -2.0430    0.0000 C   0  0
   37.6890   -2.8680    0.0000 O   0  0
   39.8330    4.1440    0.0000 C   0  0
   40.5470    4.5570    0.0000 C   0  0
   40.5470    5.3820    0.0000 C   0  0
   41.2620    5.7940    0.0000 C   0  0
   41.2620    6.6190    0.0000 C   0  0
   41.9760    7.0320    0.0000 C   0  0
   42.6900    6.6190    0.0000 C   0  0
   42.6900    5.7940    0.0000 C   0  0
   43.4050    5.3820    0.0000 C   0  0
   43.4050    4.5570    0.0000 C   0  0
   42.6900    4.1440    0.0000 C   0  0
   42.6900    3.3190    0.0000 C   0  0
   41.9760    2.9070    0.0000 C   0  0
   41.9760    2.0820    0.0000 C   0  0
   41.2620    1.6690    0.0000 C   0  0
   41.2620    0.8440    0.0000 C   0  0
   40.5470    0.4320    0.0000 C   0  0
   40.5470   -0.3930    0.0000 C   0  0
   41.2620   -0.8060    0.0000 O   0  0
   46.2630    2.0820    0.0000 C   0  0
   46.9770    1.6690    0.0000 C   0  0
   47.6920    2.0820    0.0000 C   0  0
   48.4060    1.6690    0.0000 C   0  0
   48.4060    0.8440    0.0000 C   0  0
   49.1210    0.4320    0.0000 C   0  0
   49.1210   -0.3930    0.0000 C   0  0
   48.4060   -0.8060    0.0000 C   0  0
   48.4060   -1.6310    0.0000 C   0  0
   47.6920   -2.0430    0.0000 C   0  0
   46.9770   -1.6310    0.0000 C   0  0
   46.2630   -2.0430    0.0000 C   0  0
   45.5480   -1.6310    0.0000 C   0  0
   44.8340   -2.0430    0.0000 C   0  0
   44.1190   -1.6310    0.0000 C   0  0
   43.4050   -2.0430    0.0000 C   0  0
   42.6900   -1.6310    0.0000 C   0  0
   41.9760   -2.0430    0.0000 C   0  0
   41.9760   -2.8680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]
LMGL03010420

> <Source_Id>
HMDB10490
LMGL03010420

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17098

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   40.7490   -1.9100    0.0000 C   0  0
   40.0340   -1.4980    0.0000 C   0  0  1  0  0  0
   39.3200   -1.9100    0.0000 C   0  0
   41.4630   -1.4980    0.0000 O   0  0
   38.6060   -1.4980    0.0000 O   0  0
   40.0340   -0.6720    0.0000 O   0  0
   35.7480   -6.4480    0.0000 C   0  0
   35.7480   -5.6220    0.0000 C   0  0
   35.0330   -5.2100    0.0000 C   0  0
   35.0330   -4.3850    0.0000 C   0  0
   34.3190   -3.9720    0.0000 C   0  0
   33.6040   -4.3850    0.0000 C   0  0
   32.8900   -3.9720    0.0000 C   0  0
   32.8900   -3.1480    0.0000 C   0  0
   32.1750   -2.7350    0.0000 C   0  0
   32.1750   -1.9100    0.0000 C   0  0
   32.8900   -1.4980    0.0000 C   0  0
   33.6040   -1.9100    0.0000 C   0  0
   34.3190   -1.4980    0.0000 C   0  0
   35.0330   -1.9100    0.0000 C   0  0
   35.7480   -1.4980    0.0000 C   0  0
   36.4620   -1.9100    0.0000 C   0  0
   37.1760   -1.4980    0.0000 C   0  0
   37.8910   -1.9100    0.0000 C   0  0
   37.8910   -2.7350    0.0000 O   0  0
   40.0340    4.2780    0.0000 C   0  0
   40.7490    4.6900    0.0000 C   0  0
   40.7490    5.5150    0.0000 C   0  0
   41.4630    5.9280    0.0000 C   0  0
   41.4630    6.7520    0.0000 C   0  0
   42.1780    7.1650    0.0000 C   0  0
   42.8920    6.7520    0.0000 C   0  0
   42.8920    5.9280    0.0000 C   0  0
   43.6070    5.5150    0.0000 C   0  0
   43.6070    4.6900    0.0000 C   0  0
   42.8920    4.2780    0.0000 C   0  0
   42.8920    3.4520    0.0000 C   0  0
   42.1780    3.0400    0.0000 C   0  0
   42.1780    2.2150    0.0000 C   0  0
   41.4630    1.8020    0.0000 C   0  0
   41.4630    0.9780    0.0000 C   0  0
   40.7490    0.5650    0.0000 C   0  0
   40.7490   -0.2600    0.0000 C   0  0
   41.4630   -0.6720    0.0000 O   0  0
   47.1790    0.9780    0.0000 C   0  0
   47.8940    0.5650    0.0000 C   0  0
   48.6080    0.9780    0.0000 C   0  0
   49.3230    0.5650    0.0000 C   0  0
   50.0370    0.9780    0.0000 C   0  0
   50.7520    0.5650    0.0000 C   0  0
   50.7520   -0.2600    0.0000 C   0  0
   50.0370   -0.6720    0.0000 C   0  0
   50.0370   -1.4980    0.0000 C   0  0
   49.3230   -1.9100    0.0000 C   0  0
   48.6080   -1.4980    0.0000 C   0  0
   47.8940   -1.9100    0.0000 C   0  0
   47.1790   -1.4980    0.0000 C   0  0
   46.4650   -1.9100    0.0000 C   0  0
   45.7500   -1.4980    0.0000 C   0  0
   45.0360   -1.9100    0.0000 C   0  0
   44.3210   -1.4980    0.0000 C   0  0
   43.6070   -1.9100    0.0000 C   0  0
   42.8920   -1.4980    0.0000 C   0  0
   42.1780   -1.9100    0.0000 C   0  0
   42.1780   -2.7350    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2(11Z,14Z))[iso3]
LMGL03010663

> <Source_Id>
HMDB10491
LMGL03010663

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2(11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17099

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   37.7280  -11.2420    0.0000 C   0  0
   37.0140  -11.6540    0.0000 C   0  0  1  0  0  0
   36.2990  -11.2420    0.0000 C   0  0
   38.4430  -11.6540    0.0000 O   0  0
   35.5850  -11.6540    0.0000 O   0  0
   37.0140  -12.4790    0.0000 O   0  0
   31.2980  -14.1290    0.0000 C   0  0
   30.5840  -13.7170    0.0000 C   0  0
   29.8690  -14.1290    0.0000 C   0  0
   29.1540  -13.7170    0.0000 C   0  0
   28.4400  -14.1290    0.0000 C   0  0
   27.7260  -13.7170    0.0000 C   0  0
   27.7260  -12.8920    0.0000 C   0  0
   28.4400  -12.4790    0.0000 C   0  0
   28.4400  -11.6540    0.0000 C   0  0
   29.1540  -11.2420    0.0000 C   0  0
   29.8690  -11.6540    0.0000 C   0  0
   30.5840  -11.2420    0.0000 C   0  0
   31.2980  -11.6540    0.0000 C   0  0
   32.0120  -11.2420    0.0000 C   0  0
   32.7270  -11.6540    0.0000 C   0  0
   33.4410  -11.2420    0.0000 C   0  0
   34.1560  -11.6540    0.0000 C   0  0
   34.8700  -11.2420    0.0000 C   0  0
   34.8700  -10.4170    0.0000 O   0  0
   37.0140  -17.4290    0.0000 C   0  0
   36.2990  -17.8420    0.0000 C   0  0
   36.2990  -18.6670    0.0000 C   0  0
   35.5850  -19.0790    0.0000 C   0  0
   35.5850  -19.9040    0.0000 C   0  0
   34.8700  -20.3170    0.0000 C   0  0
   34.1560  -19.9040    0.0000 C   0  0
   34.1560  -19.0790    0.0000 C   0  0
   33.4410  -18.6670    0.0000 C   0  0
   33.4410  -17.8420    0.0000 C   0  0
   34.1560  -17.4290    0.0000 C   0  0
   34.1560  -16.6040    0.0000 C   0  0
   34.8700  -16.1920    0.0000 C   0  0
   34.8700  -15.3670    0.0000 C   0  0
   35.5850  -14.9540    0.0000 C   0  0
   35.5850  -14.1290    0.0000 C   0  0
   36.2990  -13.7170    0.0000 C   0  0
   36.2990  -12.8920    0.0000 C   0  0
   35.5850  -12.4790    0.0000 O   0  0
   42.0150  -10.4170    0.0000 C   0  0
   42.7300  -10.0040    0.0000 C   0  0
   42.7300   -9.1790    0.0000 C   0  0
   43.4440   -8.7670    0.0000 C   0  0
   43.4440   -7.9420    0.0000 C   0  0
   44.1580   -7.5290    0.0000 C   0  0
   44.8730   -7.9420    0.0000 C   0  0
   44.8730   -8.7670    0.0000 C   0  0
   45.5870   -9.1790    0.0000 C   0  0
   45.5870  -10.0040    0.0000 C   0  0
   44.8730  -10.4170    0.0000 C   0  0
   44.8730  -11.2420    0.0000 C   0  0
   44.1580  -11.6540    0.0000 C   0  0
   43.4440  -11.2420    0.0000 C   0  0
   42.7300  -11.6540    0.0000 C   0  0
   42.0150  -11.2420    0.0000 C   0  0
   41.3000  -11.6540    0.0000 C   0  0
   40.5860  -11.2420    0.0000 C   0  0
   39.8720  -11.6540    0.0000 C   0  0
   39.1570  -11.2420    0.0000 C   0  0
   39.1570  -10.4170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:3(8Z,11Z,14Z))[iso3]
LMGL03010734

> <Source_Id>
HMDB10492
LMGL03010734

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:3(8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17100

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.5390   -5.4400    0.0000 C   0  0
   39.5390   -4.6150    0.0000 C   0  0  1  0  0  0
   38.8240   -4.2020    0.0000 C   0  0
   40.2530   -5.8520    0.0000 O   0  0
   38.1100   -4.6150    0.0000 O   0  0
   40.2530   -4.2020    0.0000 O   0  0
   33.8230   -7.0900    0.0000 C   0  0
   33.1080   -6.6770    0.0000 C   0  0
   32.3940   -7.0900    0.0000 C   0  0
   31.6800   -6.6770    0.0000 C   0  0
   30.9650   -7.0900    0.0000 C   0  0
   30.2510   -6.6770    0.0000 C   0  0
   30.2510   -5.8520    0.0000 C   0  0
   30.9650   -5.4400    0.0000 C   0  0
   30.9650   -4.6150    0.0000 C   0  0
   31.6800   -4.2020    0.0000 C   0  0
   32.3940   -4.6150    0.0000 C   0  0
   33.1080   -4.2020    0.0000 C   0  0
   33.8230   -4.6150    0.0000 C   0  0
   34.5370   -4.2020    0.0000 C   0  0
   35.2520   -4.6150    0.0000 C   0  0
   35.9660   -4.2020    0.0000 C   0  0
   36.6810   -4.6150    0.0000 C   0  0
   37.3950   -4.2020    0.0000 C   0  0
   37.3950   -3.3770    0.0000 O   0  0
   44.5400   -1.7270    0.0000 C   0  0
   45.2540   -2.1400    0.0000 C   0  0
   45.9690   -1.7270    0.0000 C   0  0
   46.6830   -2.1400    0.0000 C   0  0
   47.3980   -1.7270    0.0000 C   0  0
   48.1120   -2.1400    0.0000 C   0  0
   48.1120   -2.9650    0.0000 C   0  0
   47.3980   -3.3770    0.0000 C   0  0
   47.3980   -4.2020    0.0000 C   0  0
   46.6830   -4.6150    0.0000 C   0  0
   45.9690   -4.2020    0.0000 C   0  0
   45.2540   -4.6150    0.0000 C   0  0
   44.5400   -4.2020    0.0000 C   0  0
   43.8260   -4.6150    0.0000 C   0  0
   43.1110   -4.2020    0.0000 C   0  0
   42.3970   -4.6150    0.0000 C   0  0
   41.6820   -4.2020    0.0000 C   0  0
   40.9680   -4.6150    0.0000 C   0  0
   40.9680   -5.4400    0.0000 O   0  0
   42.3970   -7.0900    0.0000 C   0  0
   41.6820   -6.6770    0.0000 C   0  0
   41.6820   -5.8520    0.0000 C   0  0
   42.3970   -5.4400    0.0000 C   0  0
   43.1110   -5.8520    0.0000 C   0  0
   43.8260   -5.4400    0.0000 C   0  0
   44.5400   -5.8520    0.0000 C   0  0
   44.5400   -6.6770    0.0000 C   0  0
   45.2540   -7.0900    0.0000 C   0  0
   45.2540   -7.9150    0.0000 C   0  0
   44.5400   -8.3270    0.0000 C   0  0
   44.5400   -9.1520    0.0000 C   0  0
   43.8260   -9.5650    0.0000 C   0  0
   43.1110   -9.1520    0.0000 C   0  0
   42.3970   -9.5650    0.0000 C   0  0
   41.6820   -9.1520    0.0000 C   0  0
   41.6820   -8.3270    0.0000 C   0  0
   40.9680   -7.9150    0.0000 C   0  0
   40.9680   -7.0900    0.0000 C   0  0
   40.2530   -6.6770    0.0000 C   0  0
   39.5390   -7.0900    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]
LMGL03010884

> <Source_Id>
HMDB10493
LMGL03010884

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17101

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.7710   -5.6860    0.0000 C   0  0
   39.7710   -4.8610    0.0000 C   0  0  1  0  0  0
   39.0570   -4.4490    0.0000 C   0  0
   40.4860   -6.0990    0.0000 O   0  0
   38.3420   -4.8610    0.0000 O   0  0
   40.4860   -4.4490    0.0000 O   0  0
   34.0550   -7.3360    0.0000 C   0  0
   33.3410   -6.9240    0.0000 C   0  0
   32.6260   -7.3360    0.0000 C   0  0
   31.9120   -6.9240    0.0000 C   0  0
   31.1980   -7.3360    0.0000 C   0  0
   30.4830   -6.9240    0.0000 C   0  0
   30.4830   -6.0990    0.0000 C   0  0
   31.1980   -5.6860    0.0000 C   0  0
   31.1980   -4.8610    0.0000 C   0  0
   31.9120   -4.4490    0.0000 C   0  0
   32.6260   -4.8610    0.0000 C   0  0
   33.3410   -4.4490    0.0000 C   0  0
   34.0550   -4.8610    0.0000 C   0  0
   34.7700   -4.4490    0.0000 C   0  0
   35.4840   -4.8610    0.0000 C   0  0
   36.1990   -4.4490    0.0000 C   0  0
   36.9130   -4.8610    0.0000 C   0  0
   37.6280   -4.4490    0.0000 C   0  0
   37.6280   -3.6240    0.0000 O   0  0
   44.7720   -1.9740    0.0000 C   0  0
   45.4870   -2.3860    0.0000 C   0  0
   46.2010   -1.9740    0.0000 C   0  0
   46.9160   -2.3860    0.0000 C   0  0
   47.6300   -1.9740    0.0000 C   0  0
   48.3450   -2.3860    0.0000 C   0  0
   48.3450   -3.2110    0.0000 C   0  0
   47.6300   -3.6240    0.0000 C   0  0
   47.6300   -4.4490    0.0000 C   0  0
   46.9160   -4.8610    0.0000 C   0  0
   46.2010   -4.4490    0.0000 C   0  0
   45.4870   -4.8610    0.0000 C   0  0
   44.7720   -4.4490    0.0000 C   0  0
   44.0580   -4.8610    0.0000 C   0  0
   43.3440   -4.4490    0.0000 C   0  0
   42.6290   -4.8610    0.0000 C   0  0
   41.9150   -4.4490    0.0000 C   0  0
   41.2000   -4.8610    0.0000 C   0  0
   41.2000   -5.6860    0.0000 O   0  0
   44.0580   -9.8110    0.0000 C   0  0
   43.3440   -9.3990    0.0000 C   0  0
   43.3440   -8.5740    0.0000 C   0  0
   44.0580   -8.1610    0.0000 C   0  0
   44.0580   -7.3360    0.0000 C   0  0
   44.7720   -6.9240    0.0000 C   0  0
   45.4870   -7.3360    0.0000 C   0  0
   45.4870   -8.1610    0.0000 C   0  0
   46.2010   -8.5740    0.0000 C   0  0
   46.2010   -9.3990    0.0000 C   0  0
   45.4870   -9.8110    0.0000 C   0  0
   45.4870  -10.6360    0.0000 C   0  0
   44.7720  -11.0490    0.0000 C   0  0
   44.0580  -10.6360    0.0000 C   0  0
   43.3440  -11.0490    0.0000 C   0  0
   42.6290  -10.6360    0.0000 C   0  0
   42.6290   -9.8110    0.0000 C   0  0
   41.9150   -9.3990    0.0000 C   0  0
   41.9150   -8.5740    0.0000 C   0  0
   41.2000   -8.1610    0.0000 C   0  0
   41.2000   -7.3360    0.0000 C   0  0
   40.4860   -6.9240    0.0000 C   0  0
   39.7710   -7.3360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso3]
LMGL03011375

> <Source_Id>
HMDB10494
LMGL03011375

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17102

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.6980   -5.6380    0.0000 C   0  0
   39.6980   -4.8130    0.0000 C   0  0  1  0  0  0
   38.9840   -4.4010    0.0000 C   0  0
   40.4130   -6.0510    0.0000 O   0  0
   38.2700   -4.8130    0.0000 O   0  0
   40.4130   -4.4010    0.0000 O   0  0
   33.9830   -7.2880    0.0000 C   0  0
   33.2680   -6.8760    0.0000 C   0  0
   32.5540   -7.2880    0.0000 C   0  0
   31.8390   -6.8760    0.0000 C   0  0
   31.1250   -7.2880    0.0000 C   0  0
   30.4100   -6.8760    0.0000 C   0  0
   30.4100   -6.0510    0.0000 C   0  0
   31.1250   -5.6380    0.0000 C   0  0
   31.1250   -4.8130    0.0000 C   0  0
   31.8390   -4.4010    0.0000 C   0  0
   32.5540   -4.8130    0.0000 C   0  0
   33.2680   -4.4010    0.0000 C   0  0
   33.9830   -4.8130    0.0000 C   0  0
   34.6970   -4.4010    0.0000 C   0  0
   35.4120   -4.8130    0.0000 C   0  0
   36.1260   -4.4010    0.0000 C   0  0
   36.8400   -4.8130    0.0000 C   0  0
   37.5550   -4.4010    0.0000 C   0  0
   37.5550   -3.5760    0.0000 O   0  0
   44.7000   -1.9260    0.0000 C   0  0
   45.4140   -2.3380    0.0000 C   0  0
   46.1290   -1.9260    0.0000 C   0  0
   46.8430   -2.3380    0.0000 C   0  0
   47.5580   -1.9260    0.0000 C   0  0
   48.2720   -2.3380    0.0000 C   0  0
   48.2720   -3.1630    0.0000 C   0  0
   47.5580   -3.5760    0.0000 C   0  0
   47.5580   -4.4010    0.0000 C   0  0
   46.8430   -4.8130    0.0000 C   0  0
   46.1290   -4.4010    0.0000 C   0  0
   45.4140   -4.8130    0.0000 C   0  0
   44.7000   -4.4010    0.0000 C   0  0
   43.9850   -4.8130    0.0000 C   0  0
   43.2710   -4.4010    0.0000 C   0  0
   42.5560   -4.8130    0.0000 C   0  0
   41.8420   -4.4010    0.0000 C   0  0
   41.1270   -4.8130    0.0000 C   0  0
   41.1270   -5.6380    0.0000 O   0  0
   43.2710   -8.5260    0.0000 C   0  0
   42.5560   -8.1130    0.0000 C   0  0
   42.5560   -7.2880    0.0000 C   0  0
   43.2710   -6.8760    0.0000 C   0  0
   43.9850   -7.2880    0.0000 C   0  0
   44.7000   -6.8760    0.0000 C   0  0
   45.4140   -7.2880    0.0000 C   0  0
   45.4140   -8.1130    0.0000 C   0  0
   46.1290   -8.5260    0.0000 C   0  0
   46.1290   -9.3510    0.0000 C   0  0
   45.4140   -9.7630    0.0000 C   0  0
   45.4140  -10.5880    0.0000 C   0  0
   44.7000  -11.0010    0.0000 C   0  0
   43.9850  -10.5880    0.0000 C   0  0
   43.2710  -11.0010    0.0000 C   0  0
   42.5560  -10.5880    0.0000 C   0  0
   42.5560   -9.7630    0.0000 C   0  0
   41.8420   -9.3510    0.0000 C   0  0
   41.8420   -8.5260    0.0000 C   0  0
   41.1270   -8.1130    0.0000 C   0  0
   41.1270   -7.2880    0.0000 C   0  0
   40.4130   -6.8760    0.0000 C   0  0
   39.6980   -7.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03011460

> <Source_Id>
HMDB10495
LMGL03011460

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17103

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.8430   -7.3240    0.0000 C   0  0
   38.8430   -6.4990    0.0000 C   0  0  1  0  0  0
   38.1290   -6.0870    0.0000 C   0  0
   38.1290   -7.7370    0.0000 O   0  0
   37.4140   -6.4990    0.0000 O   0  0
   39.5580   -6.0870    0.0000 O   0  0
   28.8400  -11.4490    0.0000 C   0  0
   29.5550  -11.0370    0.0000 C   0  0
   29.5550  -10.2120    0.0000 C   0  0
   30.2690   -9.7990    0.0000 C   0  0
   30.2690   -8.9740    0.0000 C   0  0
   29.5550   -8.5620    0.0000 C   0  0
   29.5550   -7.7370    0.0000 C   0  0
   30.2690   -7.3240    0.0000 C   0  0
   30.2690   -6.4990    0.0000 C   0  0
   30.9840   -6.0870    0.0000 C   0  0
   31.6980   -6.4990    0.0000 C   0  0
   32.4130   -6.0870    0.0000 C   0  0
   33.1270   -6.4990    0.0000 C   0  0
   33.8420   -6.0870    0.0000 C   0  0
   34.5560   -6.4990    0.0000 C   0  0
   35.2710   -6.0870    0.0000 C   0  0
   35.9850   -6.4990    0.0000 C   0  0
   36.7000   -6.0870    0.0000 C   0  0
   36.7000   -5.2620    0.0000 O   0  0
   48.1310   -1.1370    0.0000 C   0  0
   47.4170   -1.5490    0.0000 C   0  0
   47.4170   -2.3740    0.0000 C   0  0
   46.7020   -2.7870    0.0000 C   0  0
   46.7020   -3.6120    0.0000 C   0  0
   47.4170   -4.0240    0.0000 C   0  0
   47.4170   -4.8490    0.0000 C   0  0
   46.7020   -5.2620    0.0000 C   0  0
   46.7020   -6.0870    0.0000 C   0  0
   45.9880   -6.4990    0.0000 C   0  0
   45.2730   -6.0870    0.0000 C   0  0
   44.5590   -6.4990    0.0000 C   0  0
   43.8440   -6.0870    0.0000 C   0  0
   43.1300   -6.4990    0.0000 C   0  0
   42.4150   -6.0870    0.0000 C   0  0
   41.7010   -6.4990    0.0000 C   0  0
   40.9860   -6.0870    0.0000 C   0  0
   40.2720   -6.4990    0.0000 C   0  0
   40.2720   -7.3240    0.0000 O   0  0
   39.5580  -17.6370    0.0000 C   0  0
   38.8430  -17.2240    0.0000 C   0  0
   38.1290  -17.6370    0.0000 C   0  0
   37.4140  -17.2240    0.0000 C   0  0
   37.4140  -16.3990    0.0000 C   0  0
   36.7000  -15.9870    0.0000 C   0  0
   36.7000  -15.1620    0.0000 C   0  0
   37.4140  -14.7490    0.0000 C   0  0
   37.4140  -13.9240    0.0000 C   0  0
   38.1290  -13.5120    0.0000 C   0  0
   38.8430  -13.9240    0.0000 C   0  0
   39.5580  -13.5120    0.0000 C   0  0
   39.5580  -12.6870    0.0000 C   0  0
   38.8430  -12.2740    0.0000 C   0  0
   38.1290  -12.6870    0.0000 C   0  0
   37.4140  -12.2740    0.0000 C   0  0
   37.4140  -11.4490    0.0000 C   0  0
   36.7000  -11.0370    0.0000 C   0  0
   36.7000  -10.2120    0.0000 C   0  0
   37.4140   -9.7990    0.0000 C   0  0
   37.4140   -8.9740    0.0000 C   0  0
   38.1290   -8.5620    0.0000 C   0  0
   38.8430   -8.9740    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03011544

> <Source_Id>
HMDB10496
LMGL03011544

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17104

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   44.7060   -0.8380    0.0000 C   0  0
   43.9910   -0.4260    0.0000 C   0  0  1  0  0  0
   43.9910    0.3990    0.0000 C   0  0
   45.4200   -0.4260    0.0000 O   0  0
   43.2770    0.8120    0.0000 O   0  0
   43.2770   -0.8380    0.0000 O   0  0
   37.5610    3.2860    0.0000 C   0  0
   37.5610    4.1120    0.0000 C   0  0
   36.8470    4.5240    0.0000 C   0  0
   36.8470    5.3490    0.0000 C   0  0
   37.5610    5.7620    0.0000 C   0  0
   37.5610    6.5860    0.0000 C   0  0
   38.2760    6.9990    0.0000 C   0  0
   38.9900    6.5860    0.0000 C   0  0
   39.7040    6.9990    0.0000 C   0  0
   40.4190    6.5860    0.0000 C   0  0
   40.4190    5.7620    0.0000 C   0  0
   41.1340    5.3490    0.0000 C   0  0
   41.1340    4.5240    0.0000 C   0  0
   41.8480    4.1120    0.0000 C   0  0
   41.8480    3.2860    0.0000 C   0  0
   42.5620    2.8740    0.0000 C   0  0
   42.5620    2.0490    0.0000 C   0  0
   43.2770    1.6360    0.0000 C   0  0
   43.9910    2.0490    0.0000 O   0  0
   33.2740   -0.8380    0.0000 C   0  0
   33.9890   -0.4260    0.0000 C   0  0
   34.7030   -0.8380    0.0000 C   0  0
   35.4180   -0.4260    0.0000 C   0  0
   36.1320   -0.8380    0.0000 C   0  0
   36.8470   -0.4260    0.0000 C   0  0
   37.5610   -0.8380    0.0000 C   0  0
   38.2760   -0.4260    0.0000 C   0  0
   38.9900   -0.8380    0.0000 C   0  0
   39.7040   -0.4260    0.0000 C   0  0
   40.4190   -0.8380    0.0000 C   0  0
   41.1340   -0.4260    0.0000 C   0  0
   41.8480   -0.8380    0.0000 C   0  0
   42.5620   -0.4260    0.0000 C   0  0
   42.5620    0.3990    0.0000 O   0  0
   50.4220    3.2860    0.0000 C   0  0
   51.1360    2.8740    0.0000 C   0  0
   51.8500    3.2860    0.0000 C   0  0
   52.5650    2.8740    0.0000 C   0  0
   52.5650    2.0490    0.0000 C   0  0
   53.2800    1.6360    0.0000 C   0  0
   53.2800    0.8120    0.0000 C   0  0
   52.5650    0.3990    0.0000 C   0  0
   52.5650   -0.4260    0.0000 C   0  0
   51.8500   -0.8380    0.0000 C   0  0
   51.1360   -0.4260    0.0000 C   0  0
   50.4220   -0.8380    0.0000 C   0  0
   49.7070   -0.4260    0.0000 C   0  0
   48.9930   -0.8380    0.0000 C   0  0
   48.2780   -0.4260    0.0000 C   0  0
   47.5640   -0.8380    0.0000 C   0  0
   46.8490   -0.4260    0.0000 C   0  0
   46.1350   -0.8380    0.0000 C   0  0
   46.1350   -1.6640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 58  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/14:0/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10497

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/14:0/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17105

> <Molecular_Formula>
C53H90O6

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.67374

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   39.6640   -7.4690    0.0000 C   0  0
   39.6640   -8.2940    0.0000 C   0  0  1  0  0  0
   38.9500   -8.7070    0.0000 C   0  0
   40.3790   -7.0570    0.0000 O   0  0
   38.2350   -8.2940    0.0000 O   0  0
   40.3790   -8.7070    0.0000 O   0  0
   28.9470   -4.5820    0.0000 C   0  0
   29.6620   -4.9940    0.0000 C   0  0
   30.3760   -4.5820    0.0000 C   0  0
   31.0910   -4.9940    0.0000 C   0  0
   31.0910   -5.8190    0.0000 C   0  0
   30.3760   -6.2320    0.0000 C   0  0
   30.3760   -7.0570    0.0000 C   0  0
   31.0910   -7.4690    0.0000 C   0  0
   31.0910   -8.2940    0.0000 C   0  0
   31.8050   -8.7070    0.0000 C   0  0
   32.5200   -8.2940    0.0000 C   0  0
   33.2340   -8.7070    0.0000 C   0  0
   33.9480   -8.2940    0.0000 C   0  0
   34.6630   -8.7070    0.0000 C   0  0
   35.3770   -8.2940    0.0000 C   0  0
   36.0920   -8.7070    0.0000 C   0  0
   36.8060   -8.2940    0.0000 C   0  0
   37.5210   -8.7070    0.0000 C   0  0
   37.5210   -9.5320    0.0000 O   0  0
   50.3810   -8.7070    0.0000 C   0  0
   49.6670   -8.2940    0.0000 C   0  0
   48.9520   -8.7070    0.0000 C   0  0
   48.2380   -8.2940    0.0000 C   0  0
   47.5230   -8.7070    0.0000 C   0  0
   46.8090   -8.2940    0.0000 C   0  0
   46.0940   -8.7070    0.0000 C   0  0
   45.3800   -8.2940    0.0000 C   0  0
   44.6660   -8.7070    0.0000 C   0  0
   43.9510   -8.2940    0.0000 C   0  0
   43.2370   -8.7070    0.0000 C   0  0
   42.5220   -8.2940    0.0000 C   0  0
   41.8080   -8.7070    0.0000 C   0  0
   41.0930   -8.2940    0.0000 C   0  0
   41.0930   -7.4690    0.0000 O   0  0
   34.6630   -4.5820    0.0000 C   0  0
   35.3770   -4.9940    0.0000 C   0  0
   36.0920   -4.5820    0.0000 C   0  0
   36.8060   -4.9940    0.0000 C   0  0
   36.8060   -5.8190    0.0000 C   0  0
   37.5210   -6.2320    0.0000 C   0  0
   38.2350   -5.8190    0.0000 C   0  0
   38.2350   -4.9940    0.0000 C   0  0
   37.5210   -4.5820    0.0000 C   0  0
   37.5210   -3.7570    0.0000 C   0  0
   38.2350   -3.3440    0.0000 C   0  0
   38.2350   -2.5190    0.0000 C   0  0
   38.9500   -2.1070    0.0000 C   0  0
   39.6640   -2.5190    0.0000 C   0  0
   40.3790   -2.1070    0.0000 C   0  0
   41.0930   -2.5190    0.0000 C   0  0
   41.0930   -3.3440    0.0000 C   0  0
   41.8080   -3.7570    0.0000 C   0  0
   41.8080   -4.5820    0.0000 C   0  0
   41.0930   -4.9940    0.0000 C   0  0
   41.0930   -5.8190    0.0000 C   0  0
   40.3790   -6.2320    0.0000 C   0  0
   39.6640   -5.8190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 39  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10498

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17106

> <Molecular_Formula>
C57H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.68939

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   46.9040   -0.4170    0.0000 C   0  0
   46.1890   -0.0040    0.0000 C   0  0  1  0  0  0
   46.1890    0.8210    0.0000 C   0  0
   47.6180   -0.0040    0.0000 O   0  0
   45.4750    1.2330    0.0000 O   0  0
   45.4750   -0.4170    0.0000 O   0  0
   39.7590    3.7080    0.0000 C   0  0
   39.7590    4.5330    0.0000 C   0  0
   39.0440    4.9460    0.0000 C   0  0
   39.0440    5.7710    0.0000 C   0  0
   39.7590    6.1830    0.0000 C   0  0
   39.7590    7.0080    0.0000 C   0  0
   40.4730    7.4210    0.0000 C   0  0
   41.1880    7.0080    0.0000 C   0  0
   41.9020    7.4210    0.0000 C   0  0
   42.6170    7.0080    0.0000 C   0  0
   42.6170    6.1830    0.0000 C   0  0
   43.3310    5.7710    0.0000 C   0  0
   43.3310    4.9460    0.0000 C   0  0
   44.0460    4.5330    0.0000 C   0  0
   44.0460    3.7080    0.0000 C   0  0
   44.7600    3.2960    0.0000 C   0  0
   44.7600    2.4710    0.0000 C   0  0
   45.4750    2.0580    0.0000 C   0  0
   46.1890    2.4710    0.0000 O   0  0
   34.0430   -0.4170    0.0000 C   0  0
   34.7580   -0.0040    0.0000 C   0  0
   35.4720   -0.4170    0.0000 C   0  0
   36.1860   -0.0040    0.0000 C   0  0
   36.9010   -0.4170    0.0000 C   0  0
   37.6150   -0.0040    0.0000 C   0  0
   38.3300   -0.4170    0.0000 C   0  0
   39.0440   -0.0040    0.0000 C   0  0
   39.7590   -0.4170    0.0000 C   0  0
   40.4730   -0.0040    0.0000 C   0  0
   41.1880   -0.4170    0.0000 C   0  0
   41.9020   -0.0040    0.0000 C   0  0
   42.6170   -0.4170    0.0000 C   0  0
   43.3310   -0.0040    0.0000 C   0  0
   44.0460   -0.4170    0.0000 C   0  0
   44.7600   -0.0040    0.0000 C   0  0
   44.7600    0.8210    0.0000 O   0  0
   52.6190    3.7080    0.0000 C   0  0
   53.3340    3.2960    0.0000 C   0  0
   54.0480    3.7080    0.0000 C   0  0
   54.7630    3.2960    0.0000 C   0  0
   54.7630    2.4710    0.0000 C   0  0
   55.4770    2.0580    0.0000 C   0  0
   55.4770    1.2330    0.0000 C   0  0
   54.7630    0.8210    0.0000 C   0  0
   54.7630   -0.0040    0.0000 C   0  0
   54.0480   -0.4170    0.0000 C   0  0
   53.3340   -0.0040    0.0000 C   0  0
   52.6190   -0.4170    0.0000 C   0  0
   51.9050   -0.0040    0.0000 C   0  0
   51.1900   -0.4170    0.0000 C   0  0
   50.4760   -0.0040    0.0000 C   0  0
   49.7610   -0.4170    0.0000 C   0  0
   49.0470   -0.0040    0.0000 C   0  0
   48.3320   -0.4170    0.0000 C   0  0
   48.3320   -1.2420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 60  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10499

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17107

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.8060   -7.7660    0.0000 C   0  0
   39.8060   -8.5910    0.0000 C   0  0  1  0  0  0
   39.0920   -9.0030    0.0000 C   0  0
   40.5200   -7.3530    0.0000 O   0  0
   38.3770   -8.5910    0.0000 O   0  0
   40.5200   -9.0030    0.0000 O   0  0
   29.0890   -4.8780    0.0000 C   0  0
   29.8030   -5.2910    0.0000 C   0  0
   30.5180   -4.8780    0.0000 C   0  0
   31.2320   -5.2910    0.0000 C   0  0
   31.2320   -6.1160    0.0000 C   0  0
   30.5180   -6.5280    0.0000 C   0  0
   30.5180   -7.3530    0.0000 C   0  0
   31.2320   -7.7660    0.0000 C   0  0
   31.2320   -8.5910    0.0000 C   0  0
   31.9470   -9.0030    0.0000 C   0  0
   32.6610   -8.5910    0.0000 C   0  0
   33.3760   -9.0030    0.0000 C   0  0
   34.0900   -8.5910    0.0000 C   0  0
   34.8050   -9.0030    0.0000 C   0  0
   35.5190   -8.5910    0.0000 C   0  0
   36.2340   -9.0030    0.0000 C   0  0
   36.9480   -8.5910    0.0000 C   0  0
   37.6620   -9.0030    0.0000 C   0  0
   37.6620   -9.8280    0.0000 O   0  0
   51.9520   -9.0030    0.0000 C   0  0
   51.2380   -8.5910    0.0000 C   0  0
   50.5230   -9.0030    0.0000 C   0  0
   49.8080   -8.5910    0.0000 C   0  0
   49.0940   -9.0030    0.0000 C   0  0
   48.3800   -8.5910    0.0000 C   0  0
   47.6650   -9.0030    0.0000 C   0  0
   46.9510   -8.5910    0.0000 C   0  0
   46.2360   -9.0030    0.0000 C   0  0
   45.5220   -8.5910    0.0000 C   0  0
   44.8070   -9.0030    0.0000 C   0  0
   44.0930   -8.5910    0.0000 C   0  0
   43.3780   -9.0030    0.0000 C   0  0
   42.6640   -8.5910    0.0000 C   0  0
   41.9490   -9.0030    0.0000 C   0  0
   41.2350   -8.5910    0.0000 C   0  0
   41.2350   -7.7660    0.0000 O   0  0
   34.8050   -4.8780    0.0000 C   0  0
   35.5190   -5.2910    0.0000 C   0  0
   36.2340   -4.8780    0.0000 C   0  0
   36.9480   -5.2910    0.0000 C   0  0
   36.9480   -6.1160    0.0000 C   0  0
   37.6620   -6.5280    0.0000 C   0  0
   38.3770   -6.1160    0.0000 C   0  0
   38.3770   -5.2910    0.0000 C   0  0
   37.6620   -4.8780    0.0000 C   0  0
   37.6620   -4.0530    0.0000 C   0  0
   38.3770   -3.6410    0.0000 C   0  0
   38.3770   -2.8160    0.0000 C   0  0
   39.0920   -2.4030    0.0000 C   0  0
   39.8060   -2.8160    0.0000 C   0  0
   40.5200   -2.4030    0.0000 C   0  0
   41.2350   -2.8160    0.0000 C   0  0
   41.2350   -3.6410    0.0000 C   0  0
   41.9490   -4.0530    0.0000 C   0  0
   41.9490   -4.8780    0.0000 C   0  0
   41.2350   -5.2910    0.0000 C   0  0
   41.2350   -6.1160    0.0000 C   0  0
   40.5200   -6.5280    0.0000 C   0  0
   39.8060   -6.1160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10500

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17108

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   49.0470    0.0010    0.0000 C   0  0
   48.3330    0.4140    0.0000 C   0  0  1  0  0  0
   48.3330    1.2390    0.0000 C   0  0
   49.7620    0.4140    0.0000 O   0  0
   47.6180    1.6510    0.0000 O   0  0
   47.6180    0.0010    0.0000 O   0  0
   41.9020    4.1260    0.0000 C   0  0
   41.9020    4.9510    0.0000 C   0  0
   41.1880    5.3640    0.0000 C   0  0
   41.1880    6.1890    0.0000 C   0  0
   41.9020    6.6010    0.0000 C   0  0
   41.9020    7.4260    0.0000 C   0  0
   42.6170    7.8390    0.0000 C   0  0
   43.3310    7.4260    0.0000 C   0  0
   44.0460    7.8390    0.0000 C   0  0
   44.7600    7.4260    0.0000 C   0  0
   44.7600    6.6010    0.0000 C   0  0
   45.4750    6.1890    0.0000 C   0  0
   45.4750    5.3640    0.0000 C   0  0
   46.1890    4.9510    0.0000 C   0  0
   46.1890    4.1260    0.0000 C   0  0
   46.9040    3.7140    0.0000 C   0  0
   46.9040    2.8890    0.0000 C   0  0
   47.6180    2.4760    0.0000 C   0  0
   48.3330    2.8890    0.0000 O   0  0
   34.7580    0.0010    0.0000 C   0  0
   35.4720    0.4140    0.0000 C   0  0
   36.1870    0.0010    0.0000 C   0  0
   36.9010    0.4140    0.0000 C   0  0
   37.6160    0.0010    0.0000 C   0  0
   38.3300    0.4140    0.0000 C   0  0
   39.0450    0.0010    0.0000 C   0  0
   39.7590    0.4140    0.0000 C   0  0
   40.4740    0.0010    0.0000 C   0  0
   41.1880    0.4140    0.0000 C   0  0
   41.9020    0.0010    0.0000 C   0  0
   42.6170    0.4140    0.0000 C   0  0
   43.3310    0.0010    0.0000 C   0  0
   44.0460    0.4140    0.0000 C   0  0
   44.7600    0.0010    0.0000 C   0  0
   45.4750    0.4140    0.0000 C   0  0
   46.1890    0.0010    0.0000 C   0  0
   46.9040    0.4140    0.0000 C   0  0
   46.9040    1.2390    0.0000 O   0  0
   54.7630    4.1260    0.0000 C   0  0
   55.4770    3.7140    0.0000 C   0  0
   56.1920    4.1260    0.0000 C   0  0
   56.9060    3.7140    0.0000 C   0  0
   56.9060    2.8890    0.0000 C   0  0
   57.6210    2.4760    0.0000 C   0  0
   57.6210    1.6510    0.0000 C   0  0
   56.9060    1.2390    0.0000 C   0  0
   56.9060    0.4140    0.0000 C   0  0
   56.1920    0.0010    0.0000 C   0  0
   55.4770    0.4140    0.0000 C   0  0
   54.7630    0.0010    0.0000 C   0  0
   54.0480    0.4140    0.0000 C   0  0
   53.3340    0.0010    0.0000 C   0  0
   52.6200    0.4140    0.0000 C   0  0
   51.9050    0.0010    0.0000 C   0  0
   51.1910    0.4140    0.0000 C   0  0
   50.4760    0.0010    0.0000 C   0  0
   50.4760   -0.8240    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10501

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17109

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   40.3300   -5.9880    0.0000 C   0  0
   40.3300   -5.1630    0.0000 C   0  0  1  0  0  0
   39.6150   -4.7500    0.0000 C   0  0
   41.0440   -6.4000    0.0000 O   0  0
   38.9010   -5.1630    0.0000 O   0  0
   41.0440   -4.7500    0.0000 O   0  0
   33.9000   -8.8750    0.0000 C   0  0
   33.1850   -8.4630    0.0000 C   0  0
   32.4710   -8.8750    0.0000 C   0  0
   31.7560   -8.4630    0.0000 C   0  0
   31.7560   -7.6380    0.0000 C   0  0
   31.0420   -7.2250    0.0000 C   0  0
   31.0420   -6.4000    0.0000 C   0  0
   31.7560   -5.9880    0.0000 C   0  0
   31.7560   -5.1630    0.0000 C   0  0
   32.4710   -4.7500    0.0000 C   0  0
   33.1850   -5.1630    0.0000 C   0  0
   33.9000   -4.7500    0.0000 C   0  0
   34.6140   -5.1630    0.0000 C   0  0
   35.3280   -4.7500    0.0000 C   0  0
   36.0430   -5.1630    0.0000 C   0  0
   36.7580   -4.7500    0.0000 C   0  0
   37.4720   -5.1630    0.0000 C   0  0
   38.1860   -4.7500    0.0000 C   0  0
   38.1860   -3.9250    0.0000 O   0  0
   46.7600   -8.8750    0.0000 C   0  0
   46.7600   -9.7000    0.0000 C   0  0
   47.4750  -10.1130    0.0000 C   0  0
   47.4750  -10.9380    0.0000 C   0  0
   46.7600  -11.3500    0.0000 C   0  0
   46.7600  -12.1750    0.0000 C   0  0
   46.0460  -12.5880    0.0000 C   0  0
   45.3310  -12.1750    0.0000 C   0  0
   44.6170  -12.5880    0.0000 C   0  0
   43.9020  -12.1750    0.0000 C   0  0
   43.9020  -11.3500    0.0000 C   0  0
   43.1880  -10.9380    0.0000 C   0  0
   43.1880  -10.1130    0.0000 C   0  0
   42.4730   -9.7000    0.0000 C   0  0
   42.4730   -8.8750    0.0000 C   0  0
   41.7590   -8.4630    0.0000 C   0  0
   41.7590   -7.6380    0.0000 C   0  0
   41.0440   -7.2250    0.0000 C   0  0
   40.3300   -7.6380    0.0000 O   0  0
   47.4750   -1.0380    0.0000 C   0  0
   48.1890   -1.4500    0.0000 C   0  0
   48.1890   -2.2750    0.0000 C   0  0
   48.9040   -2.6880    0.0000 C   0  0
   48.9040   -3.5130    0.0000 C   0  0
   49.6180   -3.9250    0.0000 C   0  0
   49.6180   -4.7500    0.0000 C   0  0
   48.9040   -5.1630    0.0000 C   0  0
   48.1890   -4.7500    0.0000 C   0  0
   47.4750   -5.1630    0.0000 C   0  0
   46.7600   -4.7500    0.0000 C   0  0
   46.0460   -5.1630    0.0000 C   0  0
   45.3310   -4.7500    0.0000 C   0  0
   44.6170   -5.1630    0.0000 C   0  0
   43.9020   -4.7500    0.0000 C   0  0
   43.1880   -5.1630    0.0000 C   0  0
   42.4730   -4.7500    0.0000 C   0  0
   41.7590   -5.1630    0.0000 C   0  0
   41.7590   -5.9880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 62  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:1(11Z)/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10502

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:1(11Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17110

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   40.3920   -2.0150    0.0000 C   0  0
   39.6780   -1.6020    0.0000 C   0  0  1  0  0  0
   38.9630   -2.0150    0.0000 C   0  0
   41.1070   -1.6020    0.0000 O   0  0
   38.2490   -1.6020    0.0000 O   0  0
   39.6780   -0.7770    0.0000 O   0  0
   36.1060   -2.8400    0.0000 C   0  0
   35.3910   -3.2520    0.0000 C   0  0
   35.3910   -4.0770    0.0000 C   0  0
   34.6770   -4.4900    0.0000 C   0  0
   33.9620   -4.0770    0.0000 C   0  0
   33.2480   -4.4900    0.0000 C   0  0
   32.5330   -4.0770    0.0000 C   0  0
   32.5330   -3.2520    0.0000 C   0  0
   31.8190   -2.8400    0.0000 C   0  0
   31.8190   -2.0150    0.0000 C   0  0
   32.5330   -1.6020    0.0000 C   0  0
   33.2480   -2.0150    0.0000 C   0  0
   33.9620   -1.6020    0.0000 C   0  0
   34.6770   -2.0150    0.0000 C   0  0
   35.3910   -1.6020    0.0000 C   0  0
   36.1060   -2.0150    0.0000 C   0  0
   36.8200   -1.6020    0.0000 C   0  0
   37.5340   -2.0150    0.0000 C   0  0
   37.5340   -2.8400    0.0000 O   0  0
   46.1080    2.1100    0.0000 C   0  0
   46.8230    1.6980    0.0000 C   0  0
   47.5370    2.1100    0.0000 C   0  0
   48.2520    1.6980    0.0000 C   0  0
   48.2520    0.8730    0.0000 C   0  0
   48.9660    0.4600    0.0000 C   0  0
   48.9660   -0.3650    0.0000 C   0  0
   48.2520   -0.7770    0.0000 C   0  0
   48.2520   -1.6020    0.0000 C   0  0
   47.5370   -2.0150    0.0000 C   0  0
   46.8230   -1.6020    0.0000 C   0  0
   46.1080   -2.0150    0.0000 C   0  0
   45.3940   -1.6020    0.0000 C   0  0
   44.6790   -2.0150    0.0000 C   0  0
   43.9650   -1.6020    0.0000 C   0  0
   43.2500   -2.0150    0.0000 C   0  0
   42.5360   -1.6020    0.0000 C   0  0
   41.8210   -2.0150    0.0000 C   0  0
   41.8210   -2.8400    0.0000 O   0  0
   37.5340    5.4100    0.0000 C   0  0
   38.2490    5.8230    0.0000 C   0  0
   38.9630    5.4100    0.0000 C   0  0
   39.6780    5.8230    0.0000 C   0  0
   40.3920    5.4100    0.0000 C   0  0
   41.1070    5.8230    0.0000 C   0  0
   41.8210    5.4100    0.0000 C   0  0
   42.5360    5.8230    0.0000 C   0  0
   43.2500    5.4100    0.0000 C   0  0
   43.2500    4.5850    0.0000 C   0  0
   42.5360    4.1730    0.0000 C   0  0
   42.5360    3.3480    0.0000 C   0  0
   41.8210    2.9350    0.0000 C   0  0
   41.8210    2.1100    0.0000 C   0  0
   41.1070    1.6980    0.0000 C   0  0
   41.1070    0.8730    0.0000 C   0  0
   40.3920    0.4600    0.0000 C   0  0
   40.3920   -0.3650    0.0000 C   0  0
   41.1070   -0.7770    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 43  1  0
  5 24  1  0
  6 62  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10503

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17111

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.4080   -5.4660    0.0000 C   0  0
   39.4080   -4.6410    0.0000 C   0  0  1  0  0  0
   38.6930   -4.2280    0.0000 C   0  0
   40.1220   -5.8780    0.0000 O   0  0
   37.9780   -4.6410    0.0000 O   0  0
   40.1220   -4.2280    0.0000 O   0  0
   32.9770   -8.3530    0.0000 C   0  0
   32.2630   -7.9410    0.0000 C   0  0
   31.5480   -8.3530    0.0000 C   0  0
   30.8340   -7.9410    0.0000 C   0  0
   30.8340   -7.1160    0.0000 C   0  0
   30.1190   -6.7030    0.0000 C   0  0
   30.1190   -5.8780    0.0000 C   0  0
   30.8340   -5.4660    0.0000 C   0  0
   30.8340   -4.6410    0.0000 C   0  0
   31.5480   -4.2280    0.0000 C   0  0
   32.2630   -4.6410    0.0000 C   0  0
   32.9770   -4.2280    0.0000 C   0  0
   33.6920   -4.6410    0.0000 C   0  0
   34.4060   -4.2280    0.0000 C   0  0
   35.1210   -4.6410    0.0000 C   0  0
   35.8350   -4.2280    0.0000 C   0  0
   36.5500   -4.6410    0.0000 C   0  0
   37.2640   -4.2280    0.0000 C   0  0
   37.2640   -3.4030    0.0000 O   0  0
   44.4090    0.7220    0.0000 C   0  0
   45.1230    0.3090    0.0000 C   0  0
   45.1230   -0.5160    0.0000 C   0  0
   45.8380   -0.9280    0.0000 C   0  0
   45.8380   -1.7530    0.0000 C   0  0
   46.5520   -2.1660    0.0000 C   0  0
   46.5520   -2.9910    0.0000 C   0  0
   47.2670   -3.4030    0.0000 C   0  0
   47.2670   -4.2280    0.0000 C   0  0
   46.5520   -4.6410    0.0000 C   0  0
   45.8380   -4.2280    0.0000 C   0  0
   45.1230   -4.6410    0.0000 C   0  0
   44.4090   -4.2280    0.0000 C   0  0
   43.6940   -4.6410    0.0000 C   0  0
   42.9800   -4.2280    0.0000 C   0  0
   42.2650   -4.6410    0.0000 C   0  0
   41.5510   -4.2280    0.0000 C   0  0
   40.8360   -4.6410    0.0000 C   0  0
   40.8360   -5.4660    0.0000 O   0  0
   42.2650   -7.1160    0.0000 C   0  0
   41.5510   -6.7030    0.0000 C   0  0
   41.5510   -5.8780    0.0000 C   0  0
   42.2650   -5.4660    0.0000 C   0  0
   42.9800   -5.8780    0.0000 C   0  0
   43.6940   -5.4660    0.0000 C   0  0
   44.4090   -5.8780    0.0000 C   0  0
   44.4090   -6.7030    0.0000 C   0  0
   45.1230   -7.1160    0.0000 C   0  0
   45.1230   -7.9410    0.0000 C   0  0
   44.4090   -8.3530    0.0000 C   0  0
   44.4090   -9.1780    0.0000 C   0  0
   43.6940   -9.5910    0.0000 C   0  0
   42.9800   -9.1780    0.0000 C   0  0
   42.2650   -9.5910    0.0000 C   0  0
   41.5510   -9.1780    0.0000 C   0  0
   41.5510   -8.3530    0.0000 C   0  0
   40.8360   -7.9410    0.0000 C   0  0
   40.8360   -7.1160    0.0000 C   0  0
   40.1220   -6.7030    0.0000 C   0  0
   39.4080   -7.1160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10504

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17112

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.4920   -5.6640    0.0000 C   0  0
   39.4920   -4.8390    0.0000 C   0  0  1  0  0  0
   38.7770   -4.4260    0.0000 C   0  0
   40.2060   -6.0760    0.0000 O   0  0
   38.0630   -4.8390    0.0000 O   0  0
   40.2060   -4.4260    0.0000 O   0  0
   33.0620   -8.5510    0.0000 C   0  0
   32.3470   -8.1390    0.0000 C   0  0
   31.6330   -8.5510    0.0000 C   0  0
   30.9180   -8.1390    0.0000 C   0  0
   30.9180   -7.3140    0.0000 C   0  0
   30.2040   -6.9010    0.0000 C   0  0
   30.2040   -6.0760    0.0000 C   0  0
   30.9180   -5.6640    0.0000 C   0  0
   30.9180   -4.8390    0.0000 C   0  0
   31.6330   -4.4260    0.0000 C   0  0
   32.3470   -4.8390    0.0000 C   0  0
   33.0620   -4.4260    0.0000 C   0  0
   33.7760   -4.8390    0.0000 C   0  0
   34.4910   -4.4260    0.0000 C   0  0
   35.2050   -4.8390    0.0000 C   0  0
   35.9200   -4.4260    0.0000 C   0  0
   36.6340   -4.8390    0.0000 C   0  0
   37.3480   -4.4260    0.0000 C   0  0
   37.3480   -3.6010    0.0000 O   0  0
   44.4930    0.5240    0.0000 C   0  0
   45.2080    0.1110    0.0000 C   0  0
   45.2080   -0.7140    0.0000 C   0  0
   45.9220   -1.1260    0.0000 C   0  0
   45.9220   -1.9510    0.0000 C   0  0
   46.6370   -2.3640    0.0000 C   0  0
   46.6370   -3.1890    0.0000 C   0  0
   47.3510   -3.6010    0.0000 C   0  0
   47.3510   -4.4260    0.0000 C   0  0
   46.6370   -4.8390    0.0000 C   0  0
   45.9220   -4.4260    0.0000 C   0  0
   45.2080   -4.8390    0.0000 C   0  0
   44.4930   -4.4260    0.0000 C   0  0
   43.7790   -4.8390    0.0000 C   0  0
   43.0640   -4.4260    0.0000 C   0  0
   42.3500   -4.8390    0.0000 C   0  0
   41.6350   -4.4260    0.0000 C   0  0
   40.9210   -4.8390    0.0000 C   0  0
   40.9210   -5.6640    0.0000 O   0  0
   43.0640   -8.5510    0.0000 C   0  0
   42.3500   -8.1390    0.0000 C   0  0
   42.3500   -7.3140    0.0000 C   0  0
   43.0640   -6.9010    0.0000 C   0  0
   43.7790   -7.3140    0.0000 C   0  0
   44.4930   -6.9010    0.0000 C   0  0
   45.2080   -7.3140    0.0000 C   0  0
   45.2080   -8.1390    0.0000 C   0  0
   45.9220   -8.5510    0.0000 C   0  0
   45.9220   -9.3760    0.0000 C   0  0
   45.2080   -9.7890    0.0000 C   0  0
   45.2080  -10.6140    0.0000 C   0  0
   44.4930  -11.0260    0.0000 C   0  0
   43.7790  -10.6140    0.0000 C   0  0
   43.0640  -11.0260    0.0000 C   0  0
   42.3500  -10.6140    0.0000 C   0  0
   42.3500   -9.7890    0.0000 C   0  0
   41.6350   -9.3760    0.0000 C   0  0
   41.6350   -8.5510    0.0000 C   0  0
   40.9210   -8.1390    0.0000 C   0  0
   40.9210   -7.3140    0.0000 C   0  0
   40.2060   -6.9010    0.0000 C   0  0
   39.4920   -7.3140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10505

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17113

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.8070   -7.2760    0.0000 C   0  0
   38.8070   -6.4510    0.0000 C   0  0  1  0  0  0
   38.0920   -6.0380    0.0000 C   0  0
   38.0920   -7.6880    0.0000 O   0  0
   37.3780   -6.4510    0.0000 O   0  0
   39.5210   -6.0380    0.0000 O   0  0
   28.0900  -10.1640    0.0000 C   0  0
   28.8040   -9.7510    0.0000 C   0  0
   29.5180  -10.1640    0.0000 C   0  0
   30.2330   -9.7510    0.0000 C   0  0
   30.2330   -8.9260    0.0000 C   0  0
   29.5180   -8.5140    0.0000 C   0  0
   29.5180   -7.6880    0.0000 C   0  0
   30.2330   -7.2760    0.0000 C   0  0
   30.2330   -6.4510    0.0000 C   0  0
   30.9480   -6.0380    0.0000 C   0  0
   31.6620   -6.4510    0.0000 C   0  0
   32.3760   -6.0380    0.0000 C   0  0
   33.0910   -6.4510    0.0000 C   0  0
   33.8050   -6.0380    0.0000 C   0  0
   34.5200   -6.4510    0.0000 C   0  0
   35.2340   -6.0380    0.0000 C   0  0
   35.9490   -6.4510    0.0000 C   0  0
   36.6630   -6.0380    0.0000 C   0  0
   36.6630   -5.2140    0.0000 O   0  0
   51.6670   -4.8010    0.0000 C   0  0
   50.9530   -5.2140    0.0000 C   0  0
   50.2380   -4.8010    0.0000 C   0  0
   49.5240   -5.2140    0.0000 C   0  0
   48.8090   -4.8010    0.0000 C   0  0
   48.0950   -5.2140    0.0000 C   0  0
   47.3800   -4.8010    0.0000 C   0  0
   46.6660   -5.2140    0.0000 C   0  0
   46.6660   -6.0380    0.0000 C   0  0
   45.9510   -6.4510    0.0000 C   0  0
   45.2370   -6.0380    0.0000 C   0  0
   44.5220   -6.4510    0.0000 C   0  0
   43.8080   -6.0380    0.0000 C   0  0
   43.0940   -6.4510    0.0000 C   0  0
   42.3790   -6.0380    0.0000 C   0  0
   41.6650   -6.4510    0.0000 C   0  0
   40.9500   -6.0380    0.0000 C   0  0
   40.2360   -6.4510    0.0000 C   0  0
   40.2360   -7.2760    0.0000 O   0  0
   33.8050  -15.1140    0.0000 C   0  0
   34.5200  -14.7010    0.0000 C   0  0
   34.5200  -13.8760    0.0000 C   0  0
   35.2340  -13.4640    0.0000 C   0  0
   35.9490  -13.8760    0.0000 C   0  0
   36.6630  -13.4640    0.0000 C   0  0
   37.3780  -13.8760    0.0000 C   0  0
   37.3780  -14.7010    0.0000 C   0  0
   38.0920  -15.1140    0.0000 C   0  0
   38.8070  -14.7010    0.0000 C   0  0
   38.8070  -13.8760    0.0000 C   0  0
   39.5210  -13.4640    0.0000 C   0  0
   39.5210  -12.6380    0.0000 C   0  0
   38.8070  -12.2260    0.0000 C   0  0
   38.0920  -12.6380    0.0000 C   0  0
   37.3780  -12.2260    0.0000 C   0  0
   37.3780  -11.4010    0.0000 C   0  0
   36.6630  -10.9880    0.0000 C   0  0
   36.6630  -10.1640    0.0000 C   0  0
   37.3780   -9.7510    0.0000 C   0  0
   37.3780   -8.9260    0.0000 C   0  0
   38.0920   -8.5140    0.0000 C   0  0
   38.8070   -8.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10506

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17114

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   40.5080   -1.9250    0.0000 C   0  0
   39.7940   -1.5130    0.0000 C   0  0  1  0  0  0
   39.0800   -1.9250    0.0000 C   0  0
   41.2230   -1.5130    0.0000 O   0  0
   38.3650   -1.5130    0.0000 O   0  0
   39.7940   -0.6880    0.0000 O   0  0
   36.2220   -2.7500    0.0000 C   0  0
   35.5070   -3.1630    0.0000 C   0  0
   35.5070   -3.9880    0.0000 C   0  0
   34.7930   -4.4000    0.0000 C   0  0
   34.0780   -3.9880    0.0000 C   0  0
   33.3640   -4.4000    0.0000 C   0  0
   32.6490   -3.9880    0.0000 C   0  0
   32.6490   -3.1630    0.0000 C   0  0
   31.9350   -2.7500    0.0000 C   0  0
   31.9350   -1.9250    0.0000 C   0  0
   32.6490   -1.5130    0.0000 C   0  0
   33.3640   -1.9250    0.0000 C   0  0
   34.0780   -1.5130    0.0000 C   0  0
   34.7930   -1.9250    0.0000 C   0  0
   35.5070   -1.5130    0.0000 C   0  0
   36.2220   -1.9250    0.0000 C   0  0
   36.9360   -1.5130    0.0000 C   0  0
   37.6500   -1.9250    0.0000 C   0  0
   37.6500   -2.7500    0.0000 O   0  0
   39.7940    4.2620    0.0000 C   0  0
   40.5080    4.6750    0.0000 C   0  0
   40.5080    5.5000    0.0000 C   0  0
   41.2230    5.9120    0.0000 C   0  0
   41.2230    6.7370    0.0000 C   0  0
   41.9370    7.1500    0.0000 C   0  0
   42.6520    6.7370    0.0000 C   0  0
   42.6520    5.9120    0.0000 C   0  0
   43.3660    5.5000    0.0000 C   0  0
   43.3660    4.6750    0.0000 C   0  0
   42.6520    4.2620    0.0000 C   0  0
   42.6520    3.4370    0.0000 C   0  0
   41.9370    3.0250    0.0000 C   0  0
   41.9370    2.2000    0.0000 C   0  0
   41.2230    1.7870    0.0000 C   0  0
   41.2230    0.9620    0.0000 C   0  0
   40.5080    0.5500    0.0000 C   0  0
   40.5080   -0.2750    0.0000 C   0  0
   41.2230   -0.6880    0.0000 O   0  0
   46.2240    2.2000    0.0000 C   0  0
   46.9390    1.7870    0.0000 C   0  0
   47.6530    2.2000    0.0000 C   0  0
   48.3680    1.7870    0.0000 C   0  0
   48.3680    0.9620    0.0000 C   0  0
   49.0820    0.5500    0.0000 C   0  0
   49.0820   -0.2750    0.0000 C   0  0
   48.3680   -0.6880    0.0000 C   0  0
   48.3680   -1.5130    0.0000 C   0  0
   47.6530   -1.9250    0.0000 C   0  0
   46.9390   -1.5130    0.0000 C   0  0
   46.2240   -1.9250    0.0000 C   0  0
   45.5100   -1.5130    0.0000 C   0  0
   44.7950   -1.9250    0.0000 C   0  0
   44.0810   -1.5130    0.0000 C   0  0
   43.3660   -1.9250    0.0000 C   0  0
   42.6520   -1.5130    0.0000 C   0  0
   41.9370   -1.9250    0.0000 C   0  0
   41.9370   -2.7500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10507

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17115

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   39.5390   -5.5200    0.0000 C   0  0
   39.5390   -4.6950    0.0000 C   0  0  1  0  0  0
   38.8240   -4.2820    0.0000 C   0  0
   40.2530   -5.9320    0.0000 O   0  0
   38.1100   -4.6950    0.0000 O   0  0
   40.2530   -4.2820    0.0000 O   0  0
   33.1080   -8.4080    0.0000 C   0  0
   32.3940   -7.9950    0.0000 C   0  0
   31.6800   -8.4080    0.0000 C   0  0
   30.9650   -7.9950    0.0000 C   0  0
   30.9650   -7.1700    0.0000 C   0  0
   30.2510   -6.7580    0.0000 C   0  0
   30.2510   -5.9320    0.0000 C   0  0
   30.9650   -5.5200    0.0000 C   0  0
   30.9650   -4.6950    0.0000 C   0  0
   31.6800   -4.2820    0.0000 C   0  0
   32.3940   -4.6950    0.0000 C   0  0
   33.1080   -4.2820    0.0000 C   0  0
   33.8230   -4.6950    0.0000 C   0  0
   34.5370   -4.2820    0.0000 C   0  0
   35.2520   -4.6950    0.0000 C   0  0
   35.9660   -4.2820    0.0000 C   0  0
   36.6810   -4.6950    0.0000 C   0  0
   37.3950   -4.2820    0.0000 C   0  0
   37.3950   -3.4580    0.0000 O   0  0
   44.5400   -1.8080    0.0000 C   0  0
   45.2540   -2.2200    0.0000 C   0  0
   45.9690   -1.8080    0.0000 C   0  0
   46.6830   -2.2200    0.0000 C   0  0
   47.3980   -1.8080    0.0000 C   0  0
   48.1120   -2.2200    0.0000 C   0  0
   48.1120   -3.0450    0.0000 C   0  0
   47.3980   -3.4580    0.0000 C   0  0
   47.3980   -4.2820    0.0000 C   0  0
   46.6830   -4.6950    0.0000 C   0  0
   45.9690   -4.2820    0.0000 C   0  0
   45.2540   -4.6950    0.0000 C   0  0
   44.5400   -4.2820    0.0000 C   0  0
   43.8260   -4.6950    0.0000 C   0  0
   43.1110   -4.2820    0.0000 C   0  0
   42.3970   -4.6950    0.0000 C   0  0
   41.6820   -4.2820    0.0000 C   0  0
   40.9680   -4.6950    0.0000 C   0  0
   40.9680   -5.5200    0.0000 O   0  0
   42.3970   -7.1700    0.0000 C   0  0
   41.6820   -6.7580    0.0000 C   0  0
   41.6820   -5.9320    0.0000 C   0  0
   42.3970   -5.5200    0.0000 C   0  0
   43.1110   -5.9320    0.0000 C   0  0
   43.8260   -5.5200    0.0000 C   0  0
   44.5400   -5.9320    0.0000 C   0  0
   44.5400   -6.7580    0.0000 C   0  0
   45.2540   -7.1700    0.0000 C   0  0
   45.2540   -7.9950    0.0000 C   0  0
   44.5400   -8.4080    0.0000 C   0  0
   44.5400   -9.2320    0.0000 C   0  0
   43.8260   -9.6450    0.0000 C   0  0
   43.1110   -9.2320    0.0000 C   0  0
   42.3970   -9.6450    0.0000 C   0  0
   41.6820   -9.2320    0.0000 C   0  0
   41.6820   -8.4080    0.0000 C   0  0
   40.9680   -7.9950    0.0000 C   0  0
   40.9680   -7.1700    0.0000 C   0  0
   40.2530   -6.7580    0.0000 C   0  0
   39.5390   -7.1700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10508

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17116

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.6980   -5.7160    0.0000 C   0  0
   39.6980   -4.8910    0.0000 C   0  0  1  0  0  0
   38.9840   -4.4790    0.0000 C   0  0
   40.4130   -6.1290    0.0000 O   0  0
   38.2700   -4.8910    0.0000 O   0  0
   40.4130   -4.4790    0.0000 O   0  0
   33.2680   -8.6040    0.0000 C   0  0
   32.5540   -8.1910    0.0000 C   0  0
   31.8390   -8.6040    0.0000 C   0  0
   31.1250   -8.1910    0.0000 C   0  0
   31.1250   -7.3660    0.0000 C   0  0
   30.4100   -6.9540    0.0000 C   0  0
   30.4100   -6.1290    0.0000 C   0  0
   31.1250   -5.7160    0.0000 C   0  0
   31.1250   -4.8910    0.0000 C   0  0
   31.8390   -4.4790    0.0000 C   0  0
   32.5540   -4.8910    0.0000 C   0  0
   33.2680   -4.4790    0.0000 C   0  0
   33.9830   -4.8910    0.0000 C   0  0
   34.6970   -4.4790    0.0000 C   0  0
   35.4120   -4.8910    0.0000 C   0  0
   36.1260   -4.4790    0.0000 C   0  0
   36.8400   -4.8910    0.0000 C   0  0
   37.5550   -4.4790    0.0000 C   0  0
   37.5550   -3.6540    0.0000 O   0  0
   44.7000   -2.0040    0.0000 C   0  0
   45.4140   -2.4160    0.0000 C   0  0
   46.1290   -2.0040    0.0000 C   0  0
   46.8430   -2.4160    0.0000 C   0  0
   47.5580   -2.0040    0.0000 C   0  0
   48.2720   -2.4160    0.0000 C   0  0
   48.2720   -3.2410    0.0000 C   0  0
   47.5580   -3.6540    0.0000 C   0  0
   47.5580   -4.4790    0.0000 C   0  0
   46.8430   -4.8910    0.0000 C   0  0
   46.1290   -4.4790    0.0000 C   0  0
   45.4140   -4.8910    0.0000 C   0  0
   44.7000   -4.4790    0.0000 C   0  0
   43.9850   -4.8910    0.0000 C   0  0
   43.2710   -4.4790    0.0000 C   0  0
   42.5560   -4.8910    0.0000 C   0  0
   41.8420   -4.4790    0.0000 C   0  0
   41.1270   -4.8910    0.0000 C   0  0
   41.1270   -5.7160    0.0000 O   0  0
   43.2710   -8.6040    0.0000 C   0  0
   42.5560   -8.1910    0.0000 C   0  0
   42.5560   -7.3660    0.0000 C   0  0
   43.2710   -6.9540    0.0000 C   0  0
   43.9850   -7.3660    0.0000 C   0  0
   44.7000   -6.9540    0.0000 C   0  0
   45.4140   -7.3660    0.0000 C   0  0
   45.4140   -8.1910    0.0000 C   0  0
   46.1290   -8.6040    0.0000 C   0  0
   46.1290   -9.4290    0.0000 C   0  0
   45.4140   -9.8410    0.0000 C   0  0
   45.4140  -10.6660    0.0000 C   0  0
   44.7000  -11.0790    0.0000 C   0  0
   43.9850  -10.6660    0.0000 C   0  0
   43.2710  -11.0790    0.0000 C   0  0
   42.5560  -10.6660    0.0000 C   0  0
   42.5560   -9.8410    0.0000 C   0  0
   41.8420   -9.4290    0.0000 C   0  0
   41.8420   -8.6040    0.0000 C   0  0
   41.1270   -8.1910    0.0000 C   0  0
   41.1270   -7.3660    0.0000 C   0  0
   40.4130   -6.9540    0.0000 C   0  0
   39.6980   -7.3660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10509

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17117

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   38.8070   -7.2760    0.0000 C   0  0
   38.8070   -6.4510    0.0000 C   0  0  1  0  0  0
   38.0920   -6.0380    0.0000 C   0  0
   38.0920   -7.6880    0.0000 O   0  0
   37.3780   -6.4510    0.0000 O   0  0
   39.5210   -6.0380    0.0000 O   0  0
   28.8040   -8.9260    0.0000 C   0  0
   28.8040   -9.7510    0.0000 C   0  0
   29.5180  -10.1640    0.0000 C   0  0
   30.2330   -9.7510    0.0000 C   0  0
   30.2330   -8.9260    0.0000 C   0  0
   29.5180   -8.5140    0.0000 C   0  0
   29.5180   -7.6880    0.0000 C   0  0
   30.2330   -7.2760    0.0000 C   0  0
   30.2330   -6.4510    0.0000 C   0  0
   30.9480   -6.0380    0.0000 C   0  0
   31.6620   -6.4510    0.0000 C   0  0
   32.3760   -6.0380    0.0000 C   0  0
   33.0910   -6.4510    0.0000 C   0  0
   33.8050   -6.0380    0.0000 C   0  0
   34.5200   -6.4510    0.0000 C   0  0
   35.2340   -6.0380    0.0000 C   0  0
   35.9490   -6.4510    0.0000 C   0  0
   36.6630   -6.0380    0.0000 C   0  0
   36.6630   -5.2140    0.0000 O   0  0
   48.0950   -1.0880    0.0000 C   0  0
   47.3800   -1.5010    0.0000 C   0  0
   47.3800   -2.3260    0.0000 C   0  0
   46.6660   -2.7380    0.0000 C   0  0
   46.6660   -3.5640    0.0000 C   0  0
   47.3800   -3.9760    0.0000 C   0  0
   47.3800   -4.8010    0.0000 C   0  0
   46.6660   -5.2140    0.0000 C   0  0
   46.6660   -6.0380    0.0000 C   0  0
   45.9510   -6.4510    0.0000 C   0  0
   45.2370   -6.0380    0.0000 C   0  0
   44.5220   -6.4510    0.0000 C   0  0
   43.8080   -6.0380    0.0000 C   0  0
   43.0940   -6.4510    0.0000 C   0  0
   42.3790   -6.0380    0.0000 C   0  0
   41.6650   -6.4510    0.0000 C   0  0
   40.9500   -6.0380    0.0000 C   0  0
   40.2360   -6.4510    0.0000 C   0  0
   40.2360   -7.2760    0.0000 O   0  0
   39.5210  -17.5880    0.0000 C   0  0
   38.8070  -17.1760    0.0000 C   0  0
   38.0920  -17.5880    0.0000 C   0  0
   37.3780  -17.1760    0.0000 C   0  0
   37.3780  -16.3510    0.0000 C   0  0
   36.6630  -15.9380    0.0000 C   0  0
   36.6630  -15.1140    0.0000 C   0  0
   37.3780  -14.7010    0.0000 C   0  0
   37.3780  -13.8760    0.0000 C   0  0
   38.0920  -13.4640    0.0000 C   0  0
   38.8070  -13.8760    0.0000 C   0  0
   39.5210  -13.4640    0.0000 C   0  0
   39.5210  -12.6380    0.0000 C   0  0
   38.8070  -12.2260    0.0000 C   0  0
   38.0920  -12.6380    0.0000 C   0  0
   37.3780  -12.2260    0.0000 C   0  0
   37.3780  -11.4010    0.0000 C   0  0
   36.6630  -10.9880    0.0000 C   0  0
   36.6630  -10.1640    0.0000 C   0  0
   37.3780   -9.7510    0.0000 C   0  0
   37.3780   -8.9260    0.0000 C   0  0
   38.0920   -8.5140    0.0000 C   0  0
   38.8070   -8.9260    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10510

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17118

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   39.6980   -5.6380    0.0000 C   0  0
   39.6980   -4.8130    0.0000 C   0  0  1  0  0  0
   38.9840   -4.4010    0.0000 C   0  0
   40.4130   -6.0510    0.0000 O   0  0
   38.2700   -4.8130    0.0000 O   0  0
   40.4130   -4.4010    0.0000 O   0  0
   33.2680   -8.5260    0.0000 C   0  0
   32.5540   -8.1130    0.0000 C   0  0
   31.8390   -8.5260    0.0000 C   0  0
   31.1250   -8.1130    0.0000 C   0  0
   31.1250   -7.2880    0.0000 C   0  0
   30.4100   -6.8760    0.0000 C   0  0
   30.4100   -6.0510    0.0000 C   0  0
   31.1250   -5.6380    0.0000 C   0  0
   31.1250   -4.8130    0.0000 C   0  0
   31.8390   -4.4010    0.0000 C   0  0
   32.5540   -4.8130    0.0000 C   0  0
   33.2680   -4.4010    0.0000 C   0  0
   33.9830   -4.8130    0.0000 C   0  0
   34.6970   -4.4010    0.0000 C   0  0
   35.4120   -4.8130    0.0000 C   0  0
   36.1260   -4.4010    0.0000 C   0  0
   36.8400   -4.8130    0.0000 C   0  0
   37.5550   -4.4010    0.0000 C   0  0
   37.5550   -3.5760    0.0000 O   0  0
   45.4140   -0.6880    0.0000 C   0  0
   46.1290   -1.1010    0.0000 C   0  0
   46.8430   -0.6880    0.0000 C   0  0
   47.5580   -1.1010    0.0000 C   0  0
   47.5580   -1.9260    0.0000 C   0  0
   48.2720   -2.3380    0.0000 C   0  0
   48.2720   -3.1630    0.0000 C   0  0
   47.5580   -3.5760    0.0000 C   0  0
   47.5580   -4.4010    0.0000 C   0  0
   46.8430   -4.8130    0.0000 C   0  0
   46.1290   -4.4010    0.0000 C   0  0
   45.4140   -4.8130    0.0000 C   0  0
   44.7000   -4.4010    0.0000 C   0  0
   43.9850   -4.8130    0.0000 C   0  0
   43.2710   -4.4010    0.0000 C   0  0
   42.5560   -4.8130    0.0000 C   0  0
   41.8420   -4.4010    0.0000 C   0  0
   41.1270   -4.8130    0.0000 C   0  0
   41.1270   -5.6380    0.0000 O   0  0
   43.2710   -8.5260    0.0000 C   0  0
   42.5560   -8.1130    0.0000 C   0  0
   42.5560   -7.2880    0.0000 C   0  0
   43.2710   -6.8760    0.0000 C   0  0
   43.9850   -7.2880    0.0000 C   0  0
   44.7000   -6.8760    0.0000 C   0  0
   45.4140   -7.2880    0.0000 C   0  0
   45.4140   -8.1130    0.0000 C   0  0
   46.1290   -8.5260    0.0000 C   0  0
   46.1290   -9.3510    0.0000 C   0  0
   45.4140   -9.7630    0.0000 C   0  0
   45.4140  -10.5880    0.0000 C   0  0
   44.7000  -11.0010    0.0000 C   0  0
   43.9850  -10.5880    0.0000 C   0  0
   43.2710  -11.0010    0.0000 C   0  0
   42.5560  -10.5880    0.0000 C   0  0
   42.5560   -9.7630    0.0000 C   0  0
   41.8420   -9.3510    0.0000 C   0  0
   41.8420   -8.5260    0.0000 C   0  0
   41.1270   -8.1130    0.0000 C   0  0
   41.1270   -7.2880    0.0000 C   0  0
   40.4130   -6.8760    0.0000 C   0  0
   39.6980   -7.2880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03011612

> <Source_Id>
HMDB10511
LMGL03011612

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17119

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   30.5490   -6.0280    0.0000 C   0  0
   30.5490   -5.2040    0.0000 C   0  0  1  0  0  0
   29.8340   -4.7910    0.0000 C   0  0
   29.8340   -6.4410    0.0000 O   0  0
   29.1200   -5.2040    0.0000 O   0  0
   31.2630   -4.7910    0.0000 O   0  0
   20.5460   -7.6780    0.0000 C   0  0
   20.5460   -8.5040    0.0000 C   0  0
   21.2600   -8.9160    0.0000 C   0  0
   21.9750   -8.5040    0.0000 C   0  0
   21.9750   -7.6780    0.0000 C   0  0
   21.2600   -7.2660    0.0000 C   0  0
   21.2600   -6.4410    0.0000 C   0  0
   21.9750   -6.0280    0.0000 C   0  0
   21.9750   -5.2040    0.0000 C   0  0
   22.6890   -4.7910    0.0000 C   0  0
   23.4040   -5.2040    0.0000 C   0  0
   24.1180   -4.7910    0.0000 C   0  0
   24.8330   -5.2040    0.0000 C   0  0
   25.5470   -4.7910    0.0000 C   0  0
   26.2620   -5.2040    0.0000 C   0  0
   26.9760   -4.7910    0.0000 C   0  0
   27.6910   -5.2040    0.0000 C   0  0
   28.4050   -4.7910    0.0000 C   0  0
   28.4050   -3.9660    0.0000 O   0  0
   36.2640   -1.0780    0.0000 C   0  0
   36.9790   -1.4910    0.0000 C   0  0
   37.6930   -1.0780    0.0000 C   0  0
   38.4080   -1.4910    0.0000 C   0  0
   38.4080   -2.3160    0.0000 C   0  0
   39.1220   -2.7280    0.0000 C   0  0
   39.1220   -3.5540    0.0000 C   0  0
   38.4080   -3.9660    0.0000 C   0  0
   38.4080   -4.7910    0.0000 C   0  0
   37.6930   -5.2040    0.0000 C   0  0
   36.9790   -4.7910    0.0000 C   0  0
   36.2640   -5.2040    0.0000 C   0  0
   35.5500   -4.7910    0.0000 C   0  0
   34.8350   -5.2040    0.0000 C   0  0
   34.1210   -4.7910    0.0000 C   0  0
   33.4060   -5.2040    0.0000 C   0  0
   32.6920   -4.7910    0.0000 C   0  0
   31.9780   -5.2040    0.0000 C   0  0
   31.9780   -6.0280    0.0000 O   0  0
   31.2630  -16.3410    0.0000 C   0  0
   30.5490  -15.9280    0.0000 C   0  0
   29.8340  -16.3410    0.0000 C   0  0
   29.1200  -15.9280    0.0000 C   0  0
   29.1200  -15.1040    0.0000 C   0  0
   28.4050  -14.6910    0.0000 C   0  0
   28.4050  -13.8660    0.0000 C   0  0
   29.1200  -13.4540    0.0000 C   0  0
   29.1200  -12.6280    0.0000 C   0  0
   29.8340  -12.2160    0.0000 C   0  0
   30.5490  -12.6280    0.0000 C   0  0
   31.2630  -12.2160    0.0000 C   0  0
   31.2630  -11.3910    0.0000 C   0  0
   30.5490  -10.9780    0.0000 C   0  0
   29.8340  -11.3910    0.0000 C   0  0
   29.1200  -10.9780    0.0000 C   0  0
   29.1200  -10.1540    0.0000 C   0  0
   28.4050   -9.7410    0.0000 C   0  0
   28.4050   -8.9160    0.0000 C   0  0
   29.1200   -8.5040    0.0000 C   0  0
   29.1200   -7.6780    0.0000 C   0  0
   29.8340   -7.2660    0.0000 C   0  0
   30.5490   -7.6780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 66  1  0
  5 24  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03011695

> <Source_Id>
HMDB10512
LMGL03011695

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17120

> <Molecular_Formula>
C61H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   33.0270   -4.1540    0.0000 C   0  0
   32.3120   -3.7420    0.0000 C   0  0  1  0  0  0
   31.5980   -4.1540    0.0000 C   0  0
   33.7410   -3.7420    0.0000 O   0  0
   30.8840   -3.7420    0.0000 O   0  0
   32.3120   -2.9170    0.0000 O   0  0
   28.7400   -4.9790    0.0000 C   0  0
   28.0260   -5.3920    0.0000 C   0  0
   28.0260   -6.2170    0.0000 C   0  0
   27.3110   -6.6290    0.0000 C   0  0
   26.5970   -6.2170    0.0000 C   0  0
   25.8820   -6.6290    0.0000 C   0  0
   25.1680   -6.2170    0.0000 C   0  0
   25.1680   -5.3920    0.0000 C   0  0
   24.4530   -4.9790    0.0000 C   0  0
   24.4530   -4.1540    0.0000 C   0  0
   25.1680   -3.7420    0.0000 C   0  0
   25.8820   -4.1540    0.0000 C   0  0
   26.5970   -3.7420    0.0000 C   0  0
   27.3110   -4.1540    0.0000 C   0  0
   28.0260   -3.7420    0.0000 C   0  0
   28.7400   -4.1540    0.0000 C   0  0
   29.4550   -3.7420    0.0000 C   0  0
   30.1690   -4.1540    0.0000 C   0  0
   30.1690   -4.9790    0.0000 O   0  0
   33.0270    0.7960    0.0000 C   0  0
   33.0270   -0.0290    0.0000 C   0  0
   32.3120   -0.4420    0.0000 C   0  0
   31.5980   -0.0290    0.0000 C   0  0
   30.8840   -0.4420    0.0000 C   0  0
   30.1690   -0.0290    0.0000 C   0  0
   30.1690    0.7960    0.0000 C   0  0
   30.8840    1.2080    0.0000 C   0  0
   30.8840    2.0330    0.0000 C   0  0
   31.5980    2.4460    0.0000 C   0  0
   32.3120    2.0330    0.0000 C   0  0
   33.0270    2.4460    0.0000 C   0  0
   33.7410    2.0330    0.0000 C   0  0
   33.7410    1.2080    0.0000 C   0  0
   34.4560    0.7960    0.0000 C   0  0
   34.4560   -0.0290    0.0000 C   0  0
   33.7410   -0.4420    0.0000 C   0  0
   33.7410   -1.2670    0.0000 C   0  0
   33.0270   -1.6790    0.0000 C   0  0
   33.0270   -2.5040    0.0000 C   0  0
   33.7410   -2.9170    0.0000 O   0  0
   38.7430   -0.0290    0.0000 C   0  0
   39.4570   -0.4420    0.0000 C   0  0
   40.1720   -0.0290    0.0000 C   0  0
   40.8860   -0.4420    0.0000 C   0  0
   40.8860   -1.2670    0.0000 C   0  0
   41.6010   -1.6790    0.0000 C   0  0
   41.6010   -2.5040    0.0000 C   0  0
   40.8860   -2.9170    0.0000 C   0  0
   40.8860   -3.7420    0.0000 C   0  0
   40.1720   -4.1540    0.0000 C   0  0
   39.4570   -3.7420    0.0000 C   0  0
   38.7430   -4.1540    0.0000 C   0  0
   38.0280   -3.7420    0.0000 C   0  0
   37.3140   -4.1540    0.0000 C   0  0
   36.5990   -3.7420    0.0000 C   0  0
   35.8850   -4.1540    0.0000 C   0  0
   35.1700   -3.7420    0.0000 C   0  0
   34.4560   -4.1540    0.0000 C   0  0
   34.4560   -4.9790    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10513

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17121

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   28.5350   -2.8790    0.0000 C   0  0
   27.8200   -2.4660    0.0000 C   0  0  1  0  0  0
   27.8200   -1.6410    0.0000 C   0  0
   29.2490   -2.4660    0.0000 O   0  0
   27.1060   -1.2290    0.0000 O   0  0
   27.1060   -2.8790    0.0000 O   0  0
   24.2480    1.2460    0.0000 C   0  0
   24.9620    0.8340    0.0000 C   0  0
   24.9620    0.0090    0.0000 C   0  0
   24.2480   -0.4040    0.0000 C   0  0
   24.2480   -1.2290    0.0000 C   0  0
   23.5340   -1.6410    0.0000 C   0  0
   22.8190   -1.2290    0.0000 C   0  0
   22.8190   -0.4040    0.0000 C   0  0
   22.1050    0.0090    0.0000 C   0  0
   22.1050    0.8340    0.0000 C   0  0
   22.8190    1.2460    0.0000 C   0  0
   22.8190    2.0710    0.0000 C   0  0
   23.5340    2.4840    0.0000 C   0  0
   24.2480    2.0710    0.0000 C   0  0
   24.9620    2.4840    0.0000 C   0  0
   25.6770    2.0710    0.0000 C   0  0
   25.6770    1.2460    0.0000 C   0  0
   26.3920    0.8340    0.0000 C   0  0
   26.3920    0.0090    0.0000 C   0  0
   27.1060   -0.4040    0.0000 C   0  0
   27.8200    0.0090    0.0000 O   0  0
   22.1050   -6.5910    0.0000 C   0  0
   21.3900   -6.1790    0.0000 C   0  0
   20.6760   -6.5910    0.0000 C   0  0
   19.9610   -6.1790    0.0000 C   0  0
   19.9610   -5.3540    0.0000 C   0  0
   19.2470   -4.9410    0.0000 C   0  0
   19.2470   -4.1160    0.0000 C   0  0
   19.9610   -3.7040    0.0000 C   0  0
   19.9610   -2.8790    0.0000 C   0  0
   20.6760   -2.4660    0.0000 C   0  0
   21.3900   -2.8790    0.0000 C   0  0
   22.1050   -2.4660    0.0000 C   0  0
   22.8190   -2.8790    0.0000 C   0  0
   23.5340   -2.4660    0.0000 C   0  0
   24.2480   -2.8790    0.0000 C   0  0
   24.9620   -2.4660    0.0000 C   0  0
   25.6770   -2.8790    0.0000 C   0  0
   26.3920   -2.4660    0.0000 C   0  0
   26.3920   -1.6410    0.0000 O   0  0
   31.3930   -1.2290    0.0000 C   0  0
   30.6780   -1.6410    0.0000 C   0  0
   29.9640   -1.2290    0.0000 C   0  0
   29.9640   -0.4040    0.0000 C   0  0
   30.6780    0.0090    0.0000 C   0  0
   30.6780    0.8340    0.0000 C   0  0
   31.3930    1.2460    0.0000 C   0  0
   32.1070    0.8340    0.0000 C   0  0
   32.8220    1.2460    0.0000 C   0  0
   33.5360    0.8340    0.0000 C   0  0
   33.5360    0.0090    0.0000 C   0  0
   34.2510   -0.4040    0.0000 C   0  0
   34.2510   -1.2290    0.0000 C   0  0
   33.5360   -1.6410    0.0000 C   0  0
   33.5360   -2.4660    0.0000 C   0  0
   32.8220   -2.8790    0.0000 C   0  0
   32.1070   -2.4660    0.0000 C   0  0
   31.3930   -2.8790    0.0000 C   0  0
   30.6780   -2.4660    0.0000 C   0  0
   29.9640   -2.8790    0.0000 C   0  0
   29.9640   -3.7040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10514

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17122

> <Molecular_Formula>
C61H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.70504

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   32.1220   -2.2550    0.0000 C   0  0
   31.4080   -1.8420    0.0000 C   0  0  1  0  0  0
   30.6930   -2.2550    0.0000 C   0  0
   32.8370   -1.8420    0.0000 O   0  0
   29.9790   -1.8420    0.0000 O   0  0
   31.4080   -1.0170    0.0000 O   0  0
   27.8350   -3.0800    0.0000 C   0  0
   27.1210   -3.4920    0.0000 C   0  0
   27.1210   -4.3170    0.0000 C   0  0
   26.4060   -4.7300    0.0000 C   0  0
   25.6920   -4.3170    0.0000 C   0  0
   24.9770   -4.7300    0.0000 C   0  0
   24.2630   -4.3170    0.0000 C   0  0
   24.2630   -3.4920    0.0000 C   0  0
   23.5480   -3.0800    0.0000 C   0  0
   23.5480   -2.2550    0.0000 C   0  0
   24.2630   -1.8420    0.0000 C   0  0
   24.9770   -2.2550    0.0000 C   0  0
   25.6920   -1.8420    0.0000 C   0  0
   26.4060   -2.2550    0.0000 C   0  0
   27.1210   -1.8420    0.0000 C   0  0
   27.8350   -2.2550    0.0000 C   0  0
   28.5500   -1.8420    0.0000 C   0  0
   29.2640   -2.2550    0.0000 C   0  0
   29.2640   -3.0800    0.0000 O   0  0
   32.1220    2.6950    0.0000 C   0  0
   32.1220    1.8700    0.0000 C   0  0
   31.4080    1.4580    0.0000 C   0  0
   30.6930    1.8700    0.0000 C   0  0
   29.9790    1.4580    0.0000 C   0  0
   29.2640    1.8700    0.0000 C   0  0
   29.2640    2.6950    0.0000 C   0  0
   29.9790    3.1080    0.0000 C   0  0
   29.9790    3.9330    0.0000 C   0  0
   30.6930    4.3450    0.0000 C   0  0
   31.4080    3.9330    0.0000 C   0  0
   32.1220    4.3450    0.0000 C   0  0
   32.8370    3.9330    0.0000 C   0  0
   32.8370    3.1080    0.0000 C   0  0
   33.5510    2.6950    0.0000 C   0  0
   33.5510    1.8700    0.0000 C   0  0
   32.8370    1.4580    0.0000 C   0  0
   32.8370    0.6330    0.0000 C   0  0
   32.1220    0.2200    0.0000 C   0  0
   32.1220   -0.6050    0.0000 C   0  0
   32.8370   -1.0170    0.0000 O   0  0
   36.4090   -0.6050    0.0000 C   0  0
   35.6940   -1.0170    0.0000 C   0  0
   34.9800   -0.6050    0.0000 C   0  0
   34.9800    0.2200    0.0000 C   0  0
   35.6940    0.6330    0.0000 C   0  0
   35.6940    1.4580    0.0000 C   0  0
   36.4090    1.8700    0.0000 C   0  0
   37.1230    1.4580    0.0000 C   0  0
   37.8380    1.8700    0.0000 C   0  0
   38.5520    1.4580    0.0000 C   0  0
   38.5520    0.6330    0.0000 C   0  0
   39.2670    0.2200    0.0000 C   0  0
   39.2670   -0.6050    0.0000 C   0  0
   38.5520   -1.0170    0.0000 C   0  0
   38.5520   -1.8420    0.0000 C   0  0
   37.8380   -2.2550    0.0000 C   0  0
   37.1230   -1.8420    0.0000 C   0  0
   36.4090   -2.2550    0.0000 C   0  0
   35.6940   -1.8420    0.0000 C   0  0
   34.9800   -2.2550    0.0000 C   0  0
   34.2660   -1.8420    0.0000 C   0  0
   33.5510   -2.2550    0.0000 C   0  0
   33.5510   -3.0800    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 68  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]
LMGL03012023

> <Source_Id>
HMDB10515
LMGL03012023

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17123

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   23.7060  -12.4680    0.0000 C   0  0
   22.9910  -12.8800    0.0000 C   0  0  1  0  0  0
   22.2770  -12.4680    0.0000 C   0  0
   24.4200  -12.8800    0.0000 O   0  0
   21.5620  -12.8800    0.0000 O   0  0
   22.9910  -13.7060    0.0000 O   0  0
   12.2740  -16.5930    0.0000 C   0  0
   12.9890  -16.1800    0.0000 C   0  0
   13.7030  -16.5930    0.0000 C   0  0
   14.4180  -16.1800    0.0000 C   0  0
   14.4180  -15.3560    0.0000 C   0  0
   13.7030  -14.9430    0.0000 C   0  0
   13.7030  -14.1180    0.0000 C   0  0
   14.4180  -13.7060    0.0000 C   0  0
   14.4180  -12.8800    0.0000 C   0  0
   15.1320  -12.4680    0.0000 C   0  0
   15.8460  -12.8800    0.0000 C   0  0
   16.5610  -12.4680    0.0000 C   0  0
   17.2760  -12.8800    0.0000 C   0  0
   17.9900  -12.4680    0.0000 C   0  0
   18.7040  -12.8800    0.0000 C   0  0
   19.4190  -12.4680    0.0000 C   0  0
   20.1330  -12.8800    0.0000 C   0  0
   20.8480  -12.4680    0.0000 C   0  0
   20.8480  -11.6430    0.0000 O   0  0
   25.8490  -18.6560    0.0000 C   0  0
   25.1350  -19.0680    0.0000 C   0  0
   25.1350  -19.8930    0.0000 C   0  0
   24.4200  -20.3060    0.0000 C   0  0
   24.4200  -21.1300    0.0000 C   0  0
   23.7060  -21.5430    0.0000 C   0  0
   22.9910  -21.1300    0.0000 C   0  0
   22.9910  -20.3060    0.0000 C   0  0
   23.7060  -19.8930    0.0000 C   0  0
   23.7060  -19.0680    0.0000 C   0  0
   22.9910  -18.6560    0.0000 C   0  0
   22.2770  -19.0680    0.0000 C   0  0
   21.5620  -18.6560    0.0000 C   0  0
   21.5620  -17.8300    0.0000 C   0  0
   20.8480  -17.4180    0.0000 C   0  0
   20.8480  -16.5930    0.0000 C   0  0
   21.5620  -16.1800    0.0000 C   0  0
   21.5620  -15.3560    0.0000 C   0  0
   22.2770  -14.9430    0.0000 C   0  0
   22.2770  -14.1180    0.0000 C   0  0
   21.5620  -13.7060    0.0000 O   0  0
   32.9940  -12.8800    0.0000 C   0  0
   32.2790  -12.4680    0.0000 C   0  0
   31.5650  -12.8800    0.0000 C   0  0
   30.8500  -12.4680    0.0000 C   0  0
   30.8500  -11.6430    0.0000 C   0  0
   30.1360  -11.2300    0.0000 C   0  0
   30.1360  -10.4060    0.0000 C   0  0
   30.8500   -9.9930    0.0000 C   0  0
   30.8500   -9.1680    0.0000 C   0  0
   30.1360   -8.7560    0.0000 C   0  0
   29.4220   -9.1680    0.0000 C   0  0
   28.7070   -8.7560    0.0000 C   0  0
   27.9920   -9.1680    0.0000 C   0  0
   27.9920   -9.9930    0.0000 C   0  0
   28.7070  -10.4060    0.0000 C   0  0
   28.7070  -11.2300    0.0000 C   0  0
   27.9920  -11.6430    0.0000 C   0  0
   27.9920  -12.4680    0.0000 C   0  0
   27.2780  -12.8800    0.0000 C   0  0
   26.5640  -12.4680    0.0000 C   0  0
   25.8490  -12.8800    0.0000 C   0  0
   25.1350  -12.4680    0.0000 C   0  0
   25.1350  -11.6430    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 68  1  0
  5 24  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
LMGL03012094

> <Source_Id>
HMDB10516
LMGL03012094

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17124

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  1  0            999 V2000
   31.4680   -1.6970    0.0000 C   0  0
   30.7540   -1.2840    0.0000 C   0  0  1  0  0  0
   30.7540   -0.4590    0.0000 C   0  0
   32.1820   -1.2840    0.0000 O   0  0
   30.0390   -0.0470    0.0000 O   0  0
   30.0390   -1.6970    0.0000 O   0  0
   27.1810    2.4280    0.0000 C   0  0
   27.8960    2.0160    0.0000 C   0  0
   27.8960    1.1910    0.0000 C   0  0
   27.1810    0.7780    0.0000 C   0  0
   27.1810   -0.0470    0.0000 C   0  0
   26.4670   -0.4590    0.0000 C   0  0
   25.7520   -0.0470    0.0000 C   0  0
   25.7520    0.7780    0.0000 C   0  0
   25.0380    1.1910    0.0000 C   0  0
   25.0380    2.0160    0.0000 C   0  0
   25.7520    2.4280    0.0000 C   0  0
   25.7520    3.2530    0.0000 C   0  0
   26.4670    3.6660    0.0000 C   0  0
   27.1810    3.2530    0.0000 C   0  0
   27.8960    3.6660    0.0000 C   0  0
   28.6100    3.2530    0.0000 C   0  0
   28.6100    2.4280    0.0000 C   0  0
   29.3240    2.0160    0.0000 C   0  0
   29.3240    1.1910    0.0000 C   0  0
   30.0390    0.7780    0.0000 C   0  0
   30.7540    1.1910    0.0000 O   0  0
   20.0360   -1.6970    0.0000 C   0  0
   20.7510   -1.2840    0.0000 C   0  0
   21.4650   -1.6970    0.0000 C   0  0
   22.1800   -1.2840    0.0000 C   0  0
   22.8940   -1.6970    0.0000 C   0  0
   23.6090   -1.2840    0.0000 C   0  0
   24.3230   -1.6970    0.0000 C   0  0
   25.0380   -1.2840    0.0000 C   0  0
   25.7520   -1.6970    0.0000 C   0  0
   26.4670   -1.2840    0.0000 C   0  0
   27.1810   -1.6970    0.0000 C   0  0
   27.8960   -1.2840    0.0000 C   0  0
   28.6100   -1.6970    0.0000 C   0  0
   29.3240   -1.2840    0.0000 C   0  0
   29.3240   -0.4590    0.0000 O   0  0
   37.1840    2.4280    0.0000 C   0  0
   37.8980    2.0160    0.0000 C   0  0
   38.6130    2.4280    0.0000 C   0  0
   39.3270    2.0160    0.0000 C   0  0
   39.3270    1.1910    0.0000 C   0  0
   40.0420    0.7780    0.0000 C   0  0
   40.0420   -0.0470    0.0000 C   0  0
   39.3270   -0.4590    0.0000 C   0  0
   39.3270   -1.2840    0.0000 C   0  0
   38.6130   -1.6970    0.0000 C   0  0
   37.8980   -1.2840    0.0000 C   0  0
   37.1840   -1.6970    0.0000 C   0  0
   36.4690   -1.2840    0.0000 C   0  0
   35.7550   -1.6970    0.0000 C   0  0
   35.0400   -1.2840    0.0000 C   0  0
   34.3260   -1.6970    0.0000 C   0  0
   33.6110   -1.2840    0.0000 C   0  0
   32.8970   -1.6970    0.0000 C   0  0
   32.8970   -2.5220    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 60  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10517

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17125

> <Molecular_Formula>
C55H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.68939

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   30.7830   -1.7540    0.0000 C   0  0
   30.0680   -1.3420    0.0000 C   0  0  1  0  0  0
   30.0680   -0.5170    0.0000 C   0  0
   31.4970   -1.3420    0.0000 O   0  0
   29.3540   -0.1040    0.0000 O   0  0
   29.3540   -1.7540    0.0000 O   0  0
   26.4960    2.3700    0.0000 C   0  0
   27.2100    1.9580    0.0000 C   0  0
   27.2100    1.1330    0.0000 C   0  0
   26.4960    0.7200    0.0000 C   0  0
   26.4960   -0.1040    0.0000 C   0  0
   25.7820   -0.5170    0.0000 C   0  0
   25.0670   -0.1040    0.0000 C   0  0
   25.0670    0.7200    0.0000 C   0  0
   24.3520    1.1330    0.0000 C   0  0
   24.3520    1.9580    0.0000 C   0  0
   25.0670    2.3700    0.0000 C   0  0
   25.0670    3.1960    0.0000 C   0  0
   25.7820    3.6080    0.0000 C   0  0
   26.4960    3.1960    0.0000 C   0  0
   27.2100    3.6080    0.0000 C   0  0
   27.9250    3.1960    0.0000 C   0  0
   27.9250    2.3700    0.0000 C   0  0
   28.6390    1.9580    0.0000 C   0  0
   28.6390    1.1330    0.0000 C   0  0
   29.3540    0.7200    0.0000 C   0  0
   30.0680    1.1330    0.0000 O   0  0
   19.3510   -1.7540    0.0000 C   0  0
   20.0660   -1.3420    0.0000 C   0  0
   20.7800   -1.7540    0.0000 C   0  0
   21.4950   -1.3420    0.0000 C   0  0
   22.2090   -1.7540    0.0000 C   0  0
   22.9240   -1.3420    0.0000 C   0  0
   23.6380   -1.7540    0.0000 C   0  0
   24.3520   -1.3420    0.0000 C   0  0
   25.0670   -1.7540    0.0000 C   0  0
   25.7820   -1.3420    0.0000 C   0  0
   26.4960   -1.7540    0.0000 C   0  0
   27.2100   -1.3420    0.0000 C   0  0
   27.9250   -1.7540    0.0000 C   0  0
   28.6390   -1.3420    0.0000 C   0  0
   28.6390   -0.5170    0.0000 O   0  0
   35.0700   -0.1040    0.0000 C   0  0
   34.3550   -0.5170    0.0000 C   0  0
   33.6410   -0.1040    0.0000 C   0  0
   33.6410    0.7200    0.0000 C   0  0
   32.9260    1.1330    0.0000 C   0  0
   32.9260    1.9580    0.0000 C   0  0
   33.6410    2.3700    0.0000 C   0  0
   34.3550    1.9580    0.0000 C   0  0
   35.0700    2.3700    0.0000 C   0  0
   35.7840    1.9580    0.0000 C   0  0
   35.7840    1.1330    0.0000 C   0  0
   36.4980    0.7200    0.0000 C   0  0
   36.4980   -0.1040    0.0000 C   0  0
   35.7840   -0.5170    0.0000 C   0  0
   35.7840   -1.3420    0.0000 C   0  0
   35.0700   -1.7540    0.0000 C   0  0
   34.3550   -1.3420    0.0000 C   0  0
   33.6410   -1.7540    0.0000 C   0  0
   32.9260   -1.3420    0.0000 C   0  0
   32.2120   -1.7540    0.0000 C   0  0
   32.2120   -2.5800    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 62  1  0
  5 26  1  0
  6 41  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Source_Id>
HMDB10518

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17126

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  1  0            999 V2000
   33.6780   -1.2510    0.0000 C   0  0
   32.9640   -0.8390    0.0000 C   0  0  1  0  0  0
   32.9640   -0.0140    0.0000 C   0  0
   34.3930   -0.8390    0.0000 O   0  0
   32.2490    0.3990    0.0000 O   0  0
   32.2490   -1.2510    0.0000 O   0  0
   29.3920    2.8740    0.0000 C   0  0
   30.1060    2.4610    0.0000 C   0  0
   30.1060    1.6360    0.0000 C   0  0
   29.3920    1.2240    0.0000 C   0  0
   29.3920    0.3990    0.0000 C   0  0
   28.6770   -0.0140    0.0000 C   0  0
   27.9630    0.3990    0.0000 C   0  0
   27.9630    1.2240    0.0000 C   0  0
   27.2480    1.6360    0.0000 C   0  0
   27.2480    2.4610    0.0000 C   0  0
   27.9630    2.8740    0.0000 C   0  0
   27.9630    3.6990    0.0000 C   0  0
   28.6770    4.1110    0.0000 C   0  0
   29.3920    3.6990    0.0000 C   0  0
   30.1060    4.1110    0.0000 C   0  0
   30.8200    3.6990    0.0000 C   0  0
   30.8200    2.8740    0.0000 C   0  0
   31.5350    2.4610    0.0000 C   0  0
   31.5350    1.6360    0.0000 C   0  0
   32.2490    1.2240    0.0000 C   0  0
   32.9640    1.6360    0.0000 O   0  0
   20.8180   -1.2510    0.0000 C   0  0
   21.5320   -0.8390    0.0000 C   0  0
   22.2470   -1.2510    0.0000 C   0  0
   22.9610   -0.8390    0.0000 C   0  0
   23.6760   -1.2510    0.0000 C   0  0
   24.3900   -0.8390    0.0000 C   0  0
   25.1050   -1.2510    0.0000 C   0  0
   25.8190   -0.8390    0.0000 C   0  0
   26.5340   -1.2510    0.0000 C   0  0
   27.2480   -0.8390    0.0000 C   0  0
   27.9630   -1.2510    0.0000 C   0  0
   28.6770   -0.8390    0.0000 C   0  0
   29.3920   -1.2510    0.0000 C   0  0
   30.1060   -0.8390    0.0000 C   0  0
   30.8200   -1.2510    0.0000 C   0  0
   31.5350   -0.8390    0.0000 C   0  0
   31.5350   -0.0140    0.0000 O   0  0
   39.3940    2.8740    0.0000 C   0  0
   40.1090    2.4610    0.0000 C   0  0
   40.8230    2.8740    0.0000 C   0  0
   41.5380    2.4610    0.0000 C   0  0
   41.5380    1.6360    0.0000 C   0  0
   42.2520    1.2240    0.0000 C   0  0
   42.2520    0.3990    0.0000 C   0  0
   41.5380   -0.0140    0.0000 C   0  0
   41.5380   -0.8390    0.0000 C   0  0
   40.8230   -1.2510    0.0000 C   0  0
   40.1090   -0.8390    0.0000 C   0  0
   39.3940   -1.2510    0.0000 C   0  0
   38.6800   -0.8390    0.0000 C   0  0
   37.9650   -1.2510    0.0000 C   0  0
   37.2510   -0.8390    0.0000 C   0  0
   36.5360   -1.2510    0.0000 C   0  0
   35.8220   -0.8390    0.0000 C   0  0
   35.1070   -1.2510    0.0000 C   0  0
   35.1070   -2.0760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 62  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10519

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/16:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17127

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   21.0440   -6.6930    0.0000 C   0  0
   21.0440   -7.5180    0.0000 C   0  0  1  0  0  0
   20.3300   -7.9310    0.0000 C   0  0
   21.7590   -6.2810    0.0000 O   0  0
   19.6160   -7.5180    0.0000 O   0  0
   21.7590   -7.9310    0.0000 O   0  0
   13.9000   -7.5180    0.0000 C   0  0
   13.9000   -6.6930    0.0000 C   0  0
   13.1850   -6.2810    0.0000 C   0  0
   13.1850   -5.4560    0.0000 C   0  0
   12.4710   -5.0430    0.0000 C   0  0
   12.4710   -4.2180    0.0000 C   0  0
   13.1850   -3.8060    0.0000 C   0  0
   13.9000   -4.2180    0.0000 C   0  0
   14.6140   -3.8060    0.0000 C   0  0
   15.3290   -4.2180    0.0000 C   0  0
   15.3290   -5.0430    0.0000 C   0  0
   14.6140   -5.4560    0.0000 C   0  0
   14.6140   -6.2810    0.0000 C   0  0
   15.3290   -6.6930    0.0000 C   0  0
   15.3290   -7.5180    0.0000 C   0  0
   16.0430   -7.9310    0.0000 C   0  0
   16.7580   -7.5180    0.0000 C   0  0
   17.4720   -7.9310    0.0000 C   0  0
   18.1870   -7.5180    0.0000 C   0  0
   18.9010   -7.9310    0.0000 C   0  0
   18.9010   -8.7560    0.0000 O   0  0
   33.1900   -7.9310    0.0000 C   0  0
   32.4760   -7.5180    0.0000 C   0  0
   31.7620   -7.9310    0.0000 C   0  0
   31.0470   -7.5180    0.0000 C   0  0
   30.3330   -7.9310    0.0000 C   0  0
   29.6180   -7.5180    0.0000 C   0  0
   28.9040   -7.9310    0.0000 C   0  0
   28.1890   -7.5180    0.0000 C   0  0
   27.4750   -7.9310    0.0000 C   0  0
   26.7600   -7.5180    0.0000 C   0  0
   26.0460   -7.9310    0.0000 C   0  0
   25.3310   -7.5180    0.0000 C   0  0
   24.6170   -7.9310    0.0000 C   0  0
   23.9020   -7.5180    0.0000 C   0  0
   23.1880   -7.9310    0.0000 C   0  0
   22.4730   -7.5180    0.0000 C   0  0
   22.4730   -6.6930    0.0000 O   0  0
   16.0430   -3.8060    0.0000 C   0  0
   16.7580   -4.2180    0.0000 C   0  0
   17.4720   -3.8060    0.0000 C   0  0
   18.1870   -4.2180    0.0000 C   0  0
   18.1870   -5.0430    0.0000 C   0  0
   18.9010   -5.4560    0.0000 C   0  0
   19.6160   -5.0430    0.0000 C   0  0
   19.6160   -4.2180    0.0000 C   0  0
   18.9010   -3.8060    0.0000 C   0  0
   18.9010   -2.9810    0.0000 C   0  0
   19.6160   -2.5680    0.0000 C   0  0
   19.6160   -1.7430    0.0000 C   0  0
   20.3300   -1.3310    0.0000 C   0  0
   21.0440   -1.7430    0.0000 C   0  0
   21.7590   -1.3310    0.0000 C   0  0
   22.4730   -1.7430    0.0000 C   0  0
   22.4730   -2.5680    0.0000 C   0  0
   23.1880   -2.9810    0.0000 C   0  0
   23.1880   -3.8060    0.0000 C   0  0
   22.4730   -4.2180    0.0000 C   0  0
   22.4730   -5.0430    0.0000 C   0  0
   21.7590   -5.4560    0.0000 C   0  0
   21.0440   -5.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 43  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10520

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17128

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   35.8360   -0.8110    0.0000 C   0  0
   35.1210   -0.3990    0.0000 C   0  0  1  0  0  0
   35.1210    0.4260    0.0000 C   0  0
   36.5500   -0.3990    0.0000 O   0  0
   34.4070    0.8390    0.0000 O   0  0
   34.4070   -0.8110    0.0000 O   0  0
   31.5490    3.3140    0.0000 C   0  0
   32.2630    2.9010    0.0000 C   0  0
   32.2630    2.0760    0.0000 C   0  0
   31.5490    1.6640    0.0000 C   0  0
   31.5490    0.8390    0.0000 C   0  0
   30.8340    0.4260    0.0000 C   0  0
   30.1200    0.8390    0.0000 C   0  0
   30.1200    1.6640    0.0000 C   0  0
   29.4060    2.0760    0.0000 C   0  0
   29.4060    2.9010    0.0000 C   0  0
   30.1200    3.3140    0.0000 C   0  0
   30.1200    4.1390    0.0000 C   0  0
   30.8340    4.5510    0.0000 C   0  0
   31.5490    4.1390    0.0000 C   0  0
   32.2630    4.5510    0.0000 C   0  0
   32.9780    4.1390    0.0000 C   0  0
   32.9780    3.3140    0.0000 C   0  0
   33.6920    2.9010    0.0000 C   0  0
   33.6920    2.0760    0.0000 C   0  0
   34.4070    1.6640    0.0000 C   0  0
   35.1210    2.0760    0.0000 O   0  0
   21.5460   -0.8110    0.0000 C   0  0
   22.2610   -0.3990    0.0000 C   0  0
   22.9750   -0.8110    0.0000 C   0  0
   23.6900   -0.3990    0.0000 C   0  0
   24.4040   -0.8110    0.0000 C   0  0
   25.1190   -0.3990    0.0000 C   0  0
   25.8330   -0.8110    0.0000 C   0  0
   26.5480   -0.3990    0.0000 C   0  0
   27.2620   -0.8110    0.0000 C   0  0
   27.9760   -0.3990    0.0000 C   0  0
   28.6910   -0.8110    0.0000 C   0  0
   29.4060   -0.3990    0.0000 C   0  0
   30.1200   -0.8110    0.0000 C   0  0
   30.8340   -0.3990    0.0000 C   0  0
   31.5490   -0.8110    0.0000 C   0  0
   32.2630   -0.3990    0.0000 C   0  0
   32.9780   -0.8110    0.0000 C   0  0
   33.6920   -0.3990    0.0000 C   0  0
   33.6920    0.4260    0.0000 O   0  0
   41.5520    3.3140    0.0000 C   0  0
   42.2660    2.9010    0.0000 C   0  0
   42.9800    3.3140    0.0000 C   0  0
   43.6950    2.9010    0.0000 C   0  0
   43.6950    2.0760    0.0000 C   0  0
   44.4090    1.6640    0.0000 C   0  0
   44.4090    0.8390    0.0000 C   0  0
   43.6950    0.4260    0.0000 C   0  0
   43.6950   -0.3990    0.0000 C   0  0
   42.9800   -0.8110    0.0000 C   0  0
   42.2660   -0.3990    0.0000 C   0  0
   41.5520   -0.8110    0.0000 C   0  0
   40.8370   -0.3990    0.0000 C   0  0
   40.1220   -0.8110    0.0000 C   0  0
   39.4080   -0.3990    0.0000 C   0  0
   38.6940   -0.8110    0.0000 C   0  0
   37.9790   -0.3990    0.0000 C   0  0
   37.2650   -0.8110    0.0000 C   0  0
   37.2650   -1.6360    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 64  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:0/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10521

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:0/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17129

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   24.9360   -3.7450    0.0000 C   0  0
   24.2210   -3.3320    0.0000 C   0  0  1  0  0  0
   24.2210   -2.5080    0.0000 C   0  0
   25.6500   -3.3320    0.0000 O   0  0
   23.5070   -2.0950    0.0000 O   0  0
   23.5070   -3.7450    0.0000 O   0  0
   20.6490    0.3800    0.0000 C   0  0
   21.3630   -0.0320    0.0000 C   0  0
   21.3630   -0.8580    0.0000 C   0  0
   20.6490   -1.2700    0.0000 C   0  0
   20.6490   -2.0950    0.0000 C   0  0
   19.9340   -2.5080    0.0000 C   0  0
   19.2200   -2.0950    0.0000 C   0  0
   19.2200   -1.2700    0.0000 C   0  0
   18.5050   -0.8580    0.0000 C   0  0
   18.5050   -0.0320    0.0000 C   0  0
   19.2200    0.3800    0.0000 C   0  0
   19.2200    1.2050    0.0000 C   0  0
   19.9340    1.6180    0.0000 C   0  0
   20.6490    1.2050    0.0000 C   0  0
   21.3630    1.6180    0.0000 C   0  0
   22.0780    1.2050    0.0000 C   0  0
   22.0780    0.3800    0.0000 C   0  0
   22.7920   -0.0320    0.0000 C   0  0
   22.7920   -0.8580    0.0000 C   0  0
   23.5070   -1.2700    0.0000 C   0  0
   24.2210   -0.8580    0.0000 O   0  0
   17.0760   -7.4580    0.0000 C   0  0
   16.3620   -7.0450    0.0000 C   0  0
   16.3620   -6.2200    0.0000 C   0  0
   15.6480   -5.8080    0.0000 C   0  0
   15.6480   -4.9820    0.0000 C   0  0
   14.9330   -4.5700    0.0000 C   0  0
   14.9330   -3.7450    0.0000 C   0  0
   15.6480   -3.3320    0.0000 C   0  0
   16.3620   -3.7450    0.0000 C   0  0
   17.0760   -3.3320    0.0000 C   0  0
   17.7910   -3.7450    0.0000 C   0  0
   18.5050   -3.3320    0.0000 C   0  0
   19.2200   -3.7450    0.0000 C   0  0
   19.9340   -3.3320    0.0000 C   0  0
   20.6490   -3.7450    0.0000 C   0  0
   21.3630   -3.3320    0.0000 C   0  0
   22.0780   -3.7450    0.0000 C   0  0
   22.7920   -3.3320    0.0000 C   0  0
   22.7920   -2.5080    0.0000 O   0  0
   29.2220   -2.0950    0.0000 C   0  0
   28.5080   -2.5080    0.0000 C   0  0
   27.7940   -2.0950    0.0000 C   0  0
   27.7940   -1.2700    0.0000 C   0  0
   27.0790   -0.8580    0.0000 C   0  0
   27.0790   -0.0320    0.0000 C   0  0
   27.7940    0.3800    0.0000 C   0  0
   28.5080   -0.0320    0.0000 C   0  0
   29.2220    0.3800    0.0000 C   0  0
   29.9370   -0.0320    0.0000 C   0  0
   29.9370   -0.8580    0.0000 C   0  0
   30.6510   -1.2700    0.0000 C   0  0
   30.6510   -2.0950    0.0000 C   0  0
   29.9370   -2.5080    0.0000 C   0  0
   29.9370   -3.3320    0.0000 C   0  0
   29.2220   -3.7450    0.0000 C   0  0
   28.5080   -3.3320    0.0000 C   0  0
   27.7940   -3.7450    0.0000 C   0  0
   27.0790   -3.3320    0.0000 C   0  0
   26.3650   -3.7450    0.0000 C   0  0
   26.3650   -4.5700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Source_Id>
HMDB10522

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17130

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   23.1780   -4.4330    0.0000 C   0  0
   22.4640   -4.0210    0.0000 C   0  0  1  0  0  0
   22.4640   -3.1960    0.0000 C   0  0
   23.8930   -4.0210    0.0000 O   0  0
   21.7500   -2.7830    0.0000 O   0  0
   21.7500   -4.4330    0.0000 O   0  0
   18.8920   -0.3080    0.0000 C   0  0
   19.6060   -0.7210    0.0000 C   0  0
   19.6060   -1.5460    0.0000 C   0  0
   18.8920   -1.9580    0.0000 C   0  0
   18.8920   -2.7830    0.0000 C   0  0
   18.1770   -3.1960    0.0000 C   0  0
   17.4630   -2.7830    0.0000 C   0  0
   17.4630   -1.9580    0.0000 C   0  0
   16.7480   -1.5460    0.0000 C   0  0
   16.7480   -0.7210    0.0000 C   0  0
   17.4630   -0.3080    0.0000 C   0  0
   17.4630    0.5170    0.0000 C   0  0
   18.1770    0.9290    0.0000 C   0  0
   18.8920    0.5170    0.0000 C   0  0
   19.6060    0.9290    0.0000 C   0  0
   20.3210    0.5170    0.0000 C   0  0
   20.3210   -0.3080    0.0000 C   0  0
   21.0350   -0.7210    0.0000 C   0  0
   21.0350   -1.5460    0.0000 C   0  0
   21.7500   -1.9580    0.0000 C   0  0
   22.4640   -1.5460    0.0000 O   0  0
   17.4630   -9.3830    0.0000 C   0  0
   16.7480   -8.9710    0.0000 C   0  0
   16.7480   -8.1460    0.0000 C   0  0
   16.0340   -7.7330    0.0000 C   0  0
   16.0340   -6.9080    0.0000 C   0  0
   15.3190   -6.4960    0.0000 C   0  0
   15.3190   -5.6710    0.0000 C   0  0
   14.6050   -5.2580    0.0000 C   0  0
   14.6050   -4.4330    0.0000 C   0  0
   15.3190   -4.0210    0.0000 C   0  0
   16.0340   -4.4330    0.0000 C   0  0
   16.7480   -4.0210    0.0000 C   0  0
   17.4630   -4.4330    0.0000 C   0  0
   18.1770   -4.0210    0.0000 C   0  0
   18.8920   -4.4330    0.0000 C   0  0
   19.6060   -4.0210    0.0000 C   0  0
   20.3210   -4.4330    0.0000 C   0  0
   21.0350   -4.0210    0.0000 C   0  0
   21.0350   -3.1960    0.0000 O   0  0
   28.8940   -0.3080    0.0000 C   0  0
   29.6090   -0.7210    0.0000 C   0  0
   30.3230   -0.3080    0.0000 C   0  0
   31.0380   -0.7210    0.0000 C   0  0
   31.0380   -1.5460    0.0000 C   0  0
   31.7520   -1.9580    0.0000 C   0  0
   31.7520   -2.7830    0.0000 C   0  0
   31.0380   -3.1960    0.0000 C   0  0
   31.0380   -4.0210    0.0000 C   0  0
   30.3230   -4.4330    0.0000 C   0  0
   29.6090   -4.0210    0.0000 C   0  0
   28.8940   -4.4330    0.0000 C   0  0
   28.1800   -4.0210    0.0000 C   0  0
   27.4650   -4.4330    0.0000 C   0  0
   26.7510   -4.0210    0.0000 C   0  0
   26.0360   -4.4330    0.0000 C   0  0
   25.3220   -4.0210    0.0000 C   0  0
   24.6080   -4.4330    0.0000 C   0  0
   24.6080   -5.2580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 64  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10523

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17131

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   22.4690   -4.5060    0.0000 C   0  0
   21.7550   -4.0930    0.0000 C   0  0  1  0  0  0
   21.7550   -3.2680    0.0000 C   0  0
   23.1840   -4.0930    0.0000 O   0  0
   21.0400   -2.8560    0.0000 O   0  0
   21.0400   -4.5060    0.0000 O   0  0
   18.1830   -0.3810    0.0000 C   0  0
   18.8970   -0.7930    0.0000 C   0  0
   18.8970   -1.6180    0.0000 C   0  0
   18.1830   -2.0310    0.0000 C   0  0
   18.1830   -2.8560    0.0000 C   0  0
   17.4680   -3.2680    0.0000 C   0  0
   16.7540   -2.8560    0.0000 C   0  0
   16.7540   -2.0310    0.0000 C   0  0
   16.0390   -1.6180    0.0000 C   0  0
   16.0390   -0.7930    0.0000 C   0  0
   16.7540   -0.3810    0.0000 C   0  0
   16.7540    0.4440    0.0000 C   0  0
   17.4680    0.8570    0.0000 C   0  0
   18.1830    0.4440    0.0000 C   0  0
   18.8970    0.8570    0.0000 C   0  0
   19.6120    0.4440    0.0000 C   0  0
   19.6120   -0.3810    0.0000 C   0  0
   20.3260   -0.7930    0.0000 C   0  0
   20.3260   -1.6180    0.0000 C   0  0
   21.0400   -2.0310    0.0000 C   0  0
   21.7550   -1.6180    0.0000 O   0  0
   16.7540   -9.4560    0.0000 C   0  0
   16.0390   -9.0430    0.0000 C   0  0
   16.0390   -8.2180    0.0000 C   0  0
   15.3250   -7.8060    0.0000 C   0  0
   15.3250   -6.9810    0.0000 C   0  0
   14.6100   -6.5680    0.0000 C   0  0
   14.6100   -5.7430    0.0000 C   0  0
   13.8960   -5.3310    0.0000 C   0  0
   13.8960   -4.5060    0.0000 C   0  0
   14.6100   -4.0930    0.0000 C   0  0
   15.3250   -4.5060    0.0000 C   0  0
   16.0390   -4.0930    0.0000 C   0  0
   16.7540   -4.5060    0.0000 C   0  0
   17.4680   -4.0930    0.0000 C   0  0
   18.1830   -4.5060    0.0000 C   0  0
   18.8970   -4.0930    0.0000 C   0  0
   19.6120   -4.5060    0.0000 C   0  0
   20.3260   -4.0930    0.0000 C   0  0
   20.3260   -3.2680    0.0000 O   0  0
   25.3270   -2.8560    0.0000 C   0  0
   24.6130   -3.2680    0.0000 C   0  0
   23.8980   -2.8560    0.0000 C   0  0
   23.8980   -2.0310    0.0000 C   0  0
   24.6130   -1.6180    0.0000 C   0  0
   24.6130   -0.7930    0.0000 C   0  0
   25.3270   -0.3810    0.0000 C   0  0
   26.0420   -0.7930    0.0000 C   0  0
   26.7560   -0.3810    0.0000 C   0  0
   27.4710   -0.7930    0.0000 C   0  0
   27.4710   -1.6180    0.0000 C   0  0
   28.1850   -2.0310    0.0000 C   0  0
   28.1850   -2.8560    0.0000 C   0  0
   27.4710   -3.2680    0.0000 C   0  0
   27.4710   -4.0930    0.0000 C   0  0
   26.7560   -4.5060    0.0000 C   0  0
   26.0420   -4.0930    0.0000 C   0  0
   25.3270   -4.5060    0.0000 C   0  0
   24.6130   -4.0930    0.0000 C   0  0
   23.8980   -4.5060    0.0000 C   0  0
   23.8980   -5.3310    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Source_Id>
HMDB10524

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17132

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   23.8180   -1.7580    0.0000 C   0  0
   23.1040   -1.3460    0.0000 C   0  0  1  0  0  0
   23.1040   -0.5210    0.0000 C   0  0
   24.5330   -1.3460    0.0000 O   0  0
   22.3890   -0.1080    0.0000 O   0  0
   22.3890   -1.7580    0.0000 O   0  0
   18.1020   -6.7080    0.0000 C   0  0
   17.3880   -6.2960    0.0000 C   0  0
   17.3880   -5.4710    0.0000 C   0  0
   16.6730   -5.0580    0.0000 C   0  0
   16.6730   -4.2340    0.0000 C   0  0
   15.9590   -3.8210    0.0000 C   0  0
   15.9590   -2.9960    0.0000 C   0  0
   15.2440   -2.5840    0.0000 C   0  0
   15.2440   -1.7580    0.0000 C   0  0
   15.9590   -1.3460    0.0000 C   0  0
   16.6730   -1.7580    0.0000 C   0  0
   17.3880   -1.3460    0.0000 C   0  0
   18.1020   -1.7580    0.0000 C   0  0
   18.8170   -1.3460    0.0000 C   0  0
   19.5310   -1.7580    0.0000 C   0  0
   20.2460   -1.3460    0.0000 C   0  0
   20.9600   -1.7580    0.0000 C   0  0
   21.6750   -1.3460    0.0000 C   0  0
   21.6750   -0.5210    0.0000 O   0  0
   28.1050   -0.1080    0.0000 C   0  0
   27.3900   -0.5210    0.0000 C   0  0
   26.6760   -0.1080    0.0000 C   0  0
   26.6760    0.7160    0.0000 C   0  0
   27.3900    1.1290    0.0000 C   0  0
   27.3900    1.9540    0.0000 C   0  0
   28.1050    2.3660    0.0000 C   0  0
   28.8190    1.9540    0.0000 C   0  0
   29.5340    2.3660    0.0000 C   0  0
   30.2480    1.9540    0.0000 C   0  0
   30.2480    1.1290    0.0000 C   0  0
   30.9630    0.7160    0.0000 C   0  0
   30.9630   -0.1080    0.0000 C   0  0
   30.2480   -0.5210    0.0000 C   0  0
   30.2480   -1.3460    0.0000 C   0  0
   29.5340   -1.7580    0.0000 C   0  0
   28.8190   -1.3460    0.0000 C   0  0
   28.1050   -1.7580    0.0000 C   0  0
   27.3900   -1.3460    0.0000 C   0  0
   26.6760   -1.7580    0.0000 C   0  0
   25.9620   -1.3460    0.0000 C   0  0
   25.2470   -1.7580    0.0000 C   0  0
   25.2470   -2.5840    0.0000 O   0  0
   19.5310    2.3660    0.0000 C   0  0
   20.2460    1.9540    0.0000 C   0  0
   20.2460    1.1290    0.0000 C   0  0
   19.5310    0.7160    0.0000 C   0  0
   19.5310   -0.1080    0.0000 C   0  0
   18.8170   -0.5210    0.0000 C   0  0
   18.1020   -0.1080    0.0000 C   0  0
   18.1020    0.7160    0.0000 C   0  0
   17.3880    1.1290    0.0000 C   0  0
   17.3880    1.9540    0.0000 C   0  0
   18.1020    2.3660    0.0000 C   0  0
   18.1020    3.1920    0.0000 C   0  0
   18.8170    3.6040    0.0000 C   0  0
   19.5310    3.1920    0.0000 C   0  0
   20.2460    3.6040    0.0000 C   0  0
   20.9600    3.1920    0.0000 C   0  0
   20.9600    2.3660    0.0000 C   0  0
   21.6750    1.9540    0.0000 C   0  0
   21.6750    1.1290    0.0000 C   0  0
   22.3890    0.7160    0.0000 C   0  0
   23.1040    1.1290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 47  1  0
  5 68  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10525

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17133

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   13.2050   -5.1500    0.0000 C   0  0
   13.2050   -4.3250    0.0000 C   0  0  1  0  0  0
   12.4910   -3.9130    0.0000 C   0  0
   12.4910   -5.5630    0.0000 O   0  0
   11.7760   -4.3250    0.0000 O   0  0
   13.9200   -3.9130    0.0000 O   0  0
   26.0660   -2.6750    0.0000 C   0  0
   25.3510   -3.0880    0.0000 C   0  0
   24.6370   -2.6750    0.0000 C   0  0
   23.9220   -3.0880    0.0000 C   0  0
   23.2080   -2.6750    0.0000 C   0  0
   22.4930   -3.0880    0.0000 C   0  0
   21.7790   -2.6750    0.0000 C   0  0
   21.0640   -3.0880    0.0000 C   0  0
   21.0640   -3.9130    0.0000 C   0  0
   20.3500   -4.3250    0.0000 C   0  0
   19.6350   -3.9130    0.0000 C   0  0
   18.9210   -4.3250    0.0000 C   0  0
   18.2060   -3.9130    0.0000 C   0  0
   17.4920   -4.3250    0.0000 C   0  0
   16.7780   -3.9130    0.0000 C   0  0
   16.0630   -4.3250    0.0000 C   0  0
   15.3490   -3.9130    0.0000 C   0  0
   14.6340   -4.3250    0.0000 C   0  0
   14.6340   -5.1500    0.0000 O   0  0
    8.2040  -12.9880    0.0000 C   0  0
    8.9180  -12.5750    0.0000 C   0  0
    8.9180  -11.7500    0.0000 C   0  0
    9.6330  -11.3380    0.0000 C   0  0
   10.3470  -11.7500    0.0000 C   0  0
   11.0620  -11.3380    0.0000 C   0  0
   11.7760  -11.7500    0.0000 C   0  0
   11.7760  -12.5750    0.0000 C   0  0
   12.4910  -12.9880    0.0000 C   0  0
   13.2050  -12.5750    0.0000 C   0  0
   13.2050  -11.7500    0.0000 C   0  0
   13.9200  -11.3380    0.0000 C   0  0
   13.9200  -10.5130    0.0000 C   0  0
   13.2050  -10.1000    0.0000 C   0  0
   12.4910  -10.5130    0.0000 C   0  0
   11.7760  -10.1000    0.0000 C   0  0
   11.7760   -9.2750    0.0000 C   0  0
   11.0620   -8.8630    0.0000 C   0  0
   11.0620   -8.0380    0.0000 C   0  0
   11.7760   -7.6250    0.0000 C   0  0
   11.7760   -6.8000    0.0000 C   0  0
   12.4910   -6.3880    0.0000 C   0  0
   13.2050   -6.8000    0.0000 O   0  0
    3.2030   -4.3250    0.0000 C   0  0
    3.2030   -5.1500    0.0000 C   0  0
    3.9170   -5.5630    0.0000 C   0  0
    3.9170   -6.3880    0.0000 C   0  0
    4.6320   -6.8000    0.0000 C   0  0
    4.6320   -7.6250    0.0000 C   0  0
    5.3460   -8.0380    0.0000 C   0  0
    6.0600   -7.6250    0.0000 C   0  0
    6.7750   -8.0380    0.0000 C   0  0
    7.4890   -7.6250    0.0000 C   0  0
    7.4890   -6.8000    0.0000 C   0  0
    6.7750   -6.3880    0.0000 C   0  0
    6.7750   -5.5630    0.0000 C   0  0
    7.4890   -5.1500    0.0000 C   0  0
    7.4890   -4.3250    0.0000 C   0  0
    8.2040   -3.9130    0.0000 C   0  0
    8.9180   -4.3250    0.0000 C   0  0
    9.6330   -3.9130    0.0000 C   0  0
   10.3470   -4.3250    0.0000 C   0  0
   11.0620   -3.9130    0.0000 C   0  0
   11.0620   -3.0880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 47  1  0
  5 68  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10526

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17134

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  1  0            999 V2000
   24.1510   -1.9040    0.0000 C   0  0
   23.4360   -1.4920    0.0000 C   0  0  1  0  0  0
   23.4360   -0.6660    0.0000 C   0  0
   24.8650   -1.4920    0.0000 O   0  0
   22.7220   -0.2540    0.0000 O   0  0
   22.7220   -1.9040    0.0000 O   0  0
   18.4350   -4.3790    0.0000 C   0  0
   17.7200   -3.9660    0.0000 C   0  0
   17.0060   -4.3790    0.0000 C   0  0
   16.2920   -3.9660    0.0000 C   0  0
   15.5770   -4.3790    0.0000 C   0  0
   14.8630   -3.9660    0.0000 C   0  0
   14.8630   -3.1420    0.0000 C   0  0
   15.5770   -2.7290    0.0000 C   0  0
   15.5770   -1.9040    0.0000 C   0  0
   16.2920   -1.4920    0.0000 C   0  0
   17.0060   -1.9040    0.0000 C   0  0
   17.7200   -1.4920    0.0000 C   0  0
   18.4350   -1.9040    0.0000 C   0  0
   19.1500   -1.4920    0.0000 C   0  0
   19.8640   -1.9040    0.0000 C   0  0
   20.5780   -1.4920    0.0000 C   0  0
   21.2930   -1.9040    0.0000 C   0  0
   22.0070   -1.4920    0.0000 C   0  0
   22.0070   -0.6660    0.0000 O   0  0
   29.8660    2.2210    0.0000 C   0  0
   30.5810    1.8080    0.0000 C   0  0
   31.2960    2.2210    0.0000 C   0  0
   32.0100    1.8080    0.0000 C   0  0
   32.0100    0.9840    0.0000 C   0  0
   32.7240    0.5710    0.0000 C   0  0
   32.7240   -0.2540    0.0000 C   0  0
   32.0100   -0.6660    0.0000 C   0  0
   32.0100   -1.4920    0.0000 C   0  0
   31.2960   -1.9040    0.0000 C   0  0
   30.5810   -1.4920    0.0000 C   0  0
   29.8660   -1.9040    0.0000 C   0  0
   29.1520   -1.4920    0.0000 C   0  0
   28.4380   -1.9040    0.0000 C   0  0
   27.7230   -1.4920    0.0000 C   0  0
   27.0090   -1.9040    0.0000 C   0  0
   26.2940   -1.4920    0.0000 C   0  0
   25.5800   -1.9040    0.0000 C   0  0
   25.5800   -2.7290    0.0000 O   0  0
   19.8640    2.2210    0.0000 C   0  0
   20.5780    1.8080    0.0000 C   0  0
   20.5780    0.9840    0.0000 C   0  0
   19.8640    0.5710    0.0000 C   0  0
   19.8640   -0.2540    0.0000 C   0  0
   19.1500   -0.6660    0.0000 C   0  0
   18.4350   -0.2540    0.0000 C   0  0
   18.4350    0.5710    0.0000 C   0  0
   17.7200    0.9840    0.0000 C   0  0
   17.7200    1.8080    0.0000 C   0  0
   18.4350    2.2210    0.0000 C   0  0
   18.4350    3.0460    0.0000 C   0  0
   19.1500    3.4580    0.0000 C   0  0
   19.8640    3.0460    0.0000 C   0  0
   20.5780    3.4580    0.0000 C   0  0
   21.2930    3.0460    0.0000 C   0  0
   21.2930    2.2210    0.0000 C   0  0
   22.0070    1.8080    0.0000 C   0  0
   22.0070    0.9840    0.0000 C   0  0
   22.7220    0.5710    0.0000 C   0  0
   23.4360    0.9840    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 43  1  0
  5 64  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso6]

> <Source_Id>
HMDB10527

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17135

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   12.5010   -7.1010    0.0000 C   0  0
   12.5010   -6.2760    0.0000 C   0  0  1  0  0  0
   11.7870   -5.8630    0.0000 C   0  0
   13.2160   -7.5130    0.0000 O   0  0
   11.0720   -6.2760    0.0000 O   0  0
   13.2160   -5.8630    0.0000 O   0  0
   17.5030   -3.3880    0.0000 C   0  0
   18.2170   -3.8010    0.0000 C   0  0
   18.9320   -3.3880    0.0000 C   0  0
   19.6460   -3.8010    0.0000 C   0  0
   20.3610   -3.3880    0.0000 C   0  0
   21.0750   -3.8010    0.0000 C   0  0
   21.0750   -4.6260    0.0000 C   0  0
   20.3610   -5.0380    0.0000 C   0  0
   20.3610   -5.8630    0.0000 C   0  0
   19.6460   -6.2760    0.0000 C   0  0
   18.9320   -5.8630    0.0000 C   0  0
   18.2170   -6.2760    0.0000 C   0  0
   17.5030   -5.8630    0.0000 C   0  0
   16.7880   -6.2760    0.0000 C   0  0
   16.0740   -5.8630    0.0000 C   0  0
   15.3590   -6.2760    0.0000 C   0  0
   14.6450   -5.8630    0.0000 C   0  0
   13.9300   -6.2760    0.0000 C   0  0
   13.9300   -7.1010    0.0000 O   0  0
   15.3590   -8.7510    0.0000 C   0  0
   14.6450   -8.3380    0.0000 C   0  0
   14.6450   -7.5130    0.0000 C   0  0
   15.3590   -7.1010    0.0000 C   0  0
   16.0740   -7.5130    0.0000 C   0  0
   16.7880   -7.1010    0.0000 C   0  0
   17.5030   -7.5130    0.0000 C   0  0
   17.5030   -8.3380    0.0000 C   0  0
   18.2170   -8.7510    0.0000 C   0  0
   18.2170   -9.5760    0.0000 C   0  0
   17.5030   -9.9880    0.0000 C   0  0
   17.5030  -10.8130    0.0000 C   0  0
   16.7880  -11.2260    0.0000 C   0  0
   16.0740  -10.8130    0.0000 C   0  0
   15.3590  -11.2260    0.0000 C   0  0
   14.6450  -10.8130    0.0000 C   0  0
   14.6450   -9.9880    0.0000 C   0  0
   13.9300   -9.5760    0.0000 C   0  0
   13.9300   -8.7510    0.0000 C   0  0
   13.2160   -8.3380    0.0000 C   0  0
   12.5010   -8.7510    0.0000 O   0  0
    7.5000   -7.5130    0.0000 C   0  0
    8.2150   -7.1010    0.0000 C   0  0
    8.9290   -7.5130    0.0000 C   0  0
    8.9290   -8.3380    0.0000 C   0  0
    9.6440   -8.7510    0.0000 C   0  0
    9.6440   -9.5760    0.0000 C   0  0
    8.9290   -9.9880    0.0000 C   0  0
    8.2150   -9.5760    0.0000 C   0  0
    7.5000   -9.9880    0.0000 C   0  0
    6.7860   -9.5760    0.0000 C   0  0
    6.7860   -8.7510    0.0000 C   0  0
    6.0710   -8.3380    0.0000 C   0  0
    6.0710   -7.5130    0.0000 C   0  0
    6.7860   -7.1010    0.0000 C   0  0
    6.7860   -6.2760    0.0000 C   0  0
    7.5000   -5.8630    0.0000 C   0  0
    8.2150   -6.2760    0.0000 C   0  0
    8.9290   -5.8630    0.0000 C   0  0
    9.6440   -6.2760    0.0000 C   0  0
   10.3580   -5.8630    0.0000 C   0  0
   10.3580   -5.0380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 45  1  0
  5 66  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Source_Id>
HMDB10528

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17136

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   23.6940   -1.7080    0.0000 C   0  0
   22.9800   -1.2950    0.0000 C   0  0  1  0  0  0
   22.9800   -0.4700    0.0000 C   0  0
   24.4090   -1.2950    0.0000 O   0  0
   22.2650   -0.0580    0.0000 O   0  0
   22.2650   -1.7080    0.0000 O   0  0
   17.9790   -4.1820    0.0000 C   0  0
   17.2640   -3.7700    0.0000 C   0  0
   16.5500   -4.1820    0.0000 C   0  0
   15.8350   -3.7700    0.0000 C   0  0
   15.1210   -4.1820    0.0000 C   0  0
   14.4060   -3.7700    0.0000 C   0  0
   14.4060   -2.9450    0.0000 C   0  0
   15.1210   -2.5320    0.0000 C   0  0
   15.1210   -1.7080    0.0000 C   0  0
   15.8350   -1.2950    0.0000 C   0  0
   16.5500   -1.7080    0.0000 C   0  0
   17.2640   -1.2950    0.0000 C   0  0
   17.9790   -1.7080    0.0000 C   0  0
   18.6930   -1.2950    0.0000 C   0  0
   19.4080   -1.7080    0.0000 C   0  0
   20.1220   -1.2950    0.0000 C   0  0
   20.8360   -1.7080    0.0000 C   0  0
   21.5510   -1.2950    0.0000 C   0  0
   21.5510   -0.4700    0.0000 O   0  0
   27.9810   -0.0580    0.0000 C   0  0
   27.2670   -0.4700    0.0000 C   0  0
   26.5520   -0.0580    0.0000 C   0  0
   26.5520    0.7680    0.0000 C   0  0
   27.2670    1.1800    0.0000 C   0  0
   27.2670    2.0050    0.0000 C   0  0
   27.9810    2.4180    0.0000 C   0  0
   28.6960    2.0050    0.0000 C   0  0
   29.4100    2.4180    0.0000 C   0  0
   30.1250    2.0050    0.0000 C   0  0
   30.1250    1.1800    0.0000 C   0  0
   30.8390    0.7680    0.0000 C   0  0
   30.8390   -0.0580    0.0000 C   0  0
   30.1250   -0.4700    0.0000 C   0  0
   30.1250   -1.2950    0.0000 C   0  0
   29.4100   -1.7080    0.0000 C   0  0
   28.6960   -1.2950    0.0000 C   0  0
   27.9810   -1.7080    0.0000 C   0  0
   27.2670   -1.2950    0.0000 C   0  0
   26.5520   -1.7080    0.0000 C   0  0
   25.8380   -1.2950    0.0000 C   0  0
   25.1230   -1.7080    0.0000 C   0  0
   25.1230   -2.5320    0.0000 O   0  0
   19.4080    2.4180    0.0000 C   0  0
   20.1220    2.0050    0.0000 C   0  0
   20.1220    1.1800    0.0000 C   0  0
   19.4080    0.7680    0.0000 C   0  0
   19.4080   -0.0580    0.0000 C   0  0
   18.6930   -0.4700    0.0000 C   0  0
   17.9790   -0.0580    0.0000 C   0  0
   17.9790    0.7680    0.0000 C   0  0
   17.2640    1.1800    0.0000 C   0  0
   17.2640    2.0050    0.0000 C   0  0
   17.9790    2.4180    0.0000 C   0  0
   17.9790    3.2420    0.0000 C   0  0
   18.6930    3.6550    0.0000 C   0  0
   19.4080    3.2420    0.0000 C   0  0
   20.1220    3.6550    0.0000 C   0  0
   20.8360    3.2420    0.0000 C   0  0
   20.8360    2.4180    0.0000 C   0  0
   21.5510    2.0050    0.0000 C   0  0
   21.5510    1.1800    0.0000 C   0  0
   22.2650    0.7680    0.0000 C   0  0
   22.9800    1.1800    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 47  1  0
  5 68  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10529

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17137

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  1  0            999 V2000
   20.4810   -7.7520    0.0000 C   0  0
   20.4810   -6.9270    0.0000 C   0  0  1  0  0  0
   19.7670   -6.5140    0.0000 C   0  0
   19.7670   -8.1640    0.0000 O   0  0
   19.0520   -6.9270    0.0000 O   0  0
   21.1960   -6.5140    0.0000 O   0  0
   13.3360   -1.9770    0.0000 C   0  0
   13.3360   -2.8020    0.0000 C   0  0
   14.0510   -3.2140    0.0000 C   0  0
   14.0510   -4.0400    0.0000 C   0  0
   14.7650   -4.4520    0.0000 C   0  0
   14.7650   -5.2770    0.0000 C   0  0
   14.0510   -5.6900    0.0000 C   0  0
   13.3360   -5.2770    0.0000 C   0  0
   12.6220   -5.6900    0.0000 C   0  0
   12.6220   -6.5140    0.0000 C   0  0
   13.3360   -6.9270    0.0000 C   0  0
   13.3360   -7.7520    0.0000 C   0  0
   14.0510   -8.1640    0.0000 C   0  0
   14.7650   -7.7520    0.0000 C   0  0
   14.7650   -6.9270    0.0000 C   0  0
   15.4800   -6.5140    0.0000 C   0  0
   16.1940   -6.9270    0.0000 C   0  0
   16.9090   -6.5140    0.0000 C   0  0
   17.6230   -6.9270    0.0000 C   0  0
   18.3380   -6.5140    0.0000 C   0  0
   29.7690   -1.5640    0.0000 C   0  0
   29.0550   -1.9770    0.0000 C   0  0
   29.0550   -2.8020    0.0000 C   0  0
   28.3400   -3.2140    0.0000 C   0  0
   28.3400   -4.0400    0.0000 C   0  0
   29.0550   -4.4520    0.0000 C   0  0
   29.0550   -5.2770    0.0000 C   0  0
   28.3400   -5.6900    0.0000 C   0  0
   28.3400   -6.5140    0.0000 C   0  0
   27.6260   -6.9270    0.0000 C   0  0
   26.9110   -6.5140    0.0000 C   0  0
   26.1970   -6.9270    0.0000 C   0  0
   25.4820   -6.5140    0.0000 C   0  0
   24.7680   -6.9270    0.0000 C   0  0
   24.0540   -6.5140    0.0000 C   0  0
   23.3390   -6.9270    0.0000 C   0  0
   22.6250   -6.5140    0.0000 C   0  0
   21.9100   -6.9270    0.0000 C   0  0
   21.9100   -7.7520    0.0000 O   0  0
   21.1960  -18.0640    0.0000 C   0  0
   20.4810  -17.6520    0.0000 C   0  0
   19.7670  -18.0640    0.0000 C   0  0
   19.0520  -17.6520    0.0000 C   0  0
   19.0520  -16.8270    0.0000 C   0  0
   18.3380  -16.4140    0.0000 C   0  0
   18.3380  -15.5900    0.0000 C   0  0
   19.0520  -15.1770    0.0000 C   0  0
   19.0520  -14.3520    0.0000 C   0  0
   19.7670  -13.9400    0.0000 C   0  0
   20.4810  -14.3520    0.0000 C   0  0
   21.1960  -13.9400    0.0000 C   0  0
   21.1960  -13.1140    0.0000 C   0  0
   20.4810  -12.7020    0.0000 C   0  0
   19.7670  -13.1140    0.0000 C   0  0
   19.0520  -12.7020    0.0000 C   0  0
   19.0520  -11.8770    0.0000 C   0  0
   18.3380  -11.4640    0.0000 C   0  0
   18.3380  -10.6400    0.0000 C   0  0
   19.0520  -10.2270    0.0000 C   0  0
   19.0520   -9.4020    0.0000 C   0  0
   19.7670   -8.9900    0.0000 C   0  0
   20.4810   -9.4020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 67  1  0
  5 26  1  0
  6 44  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10530

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17138

> <Molecular_Formula>
C63H100O5

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.757075

$$$$

  SciTegic01210910592D

 67 66  0  0  1  0            999 V2000
   23.0480   -1.6850    0.0000 C   0  0
   22.3340   -1.2730    0.0000 C   0  0  1  0  0  0
   21.6200   -1.6850    0.0000 C   0  0
   23.7630   -1.2730    0.0000 O   0  0
   20.9050   -1.2730    0.0000 O   0  0
   22.3340   -0.4480    0.0000 O   0  0
   23.7630   -6.2230    0.0000 C   0  0
   23.7630   -5.3980    0.0000 C   0  0
   23.0480   -4.9850    0.0000 C   0  0
   23.0480   -4.1600    0.0000 C   0  0
   22.3340   -3.7480    0.0000 C   0  0
   22.3340   -2.9230    0.0000 C   0  0
   21.6200   -2.5100    0.0000 C   0  0
   20.9050   -2.9230    0.0000 C   0  0
   20.9050   -3.7480    0.0000 C   0  0
   20.1900   -4.1600    0.0000 C   0  0
   19.4760   -3.7480    0.0000 C   0  0
   18.7620   -4.1600    0.0000 C   0  0
   18.0470   -3.7480    0.0000 C   0  0
   18.0470   -2.9230    0.0000 C   0  0
   17.3330   -2.5100    0.0000 C   0  0
   17.3330   -1.6850    0.0000 C   0  0
   18.0470   -1.2730    0.0000 C   0  0
   18.7620   -1.6850    0.0000 C   0  0
   19.4760   -1.2730    0.0000 C   0  0
   20.1900   -1.6850    0.0000 C   0  0
   20.1900   -2.5100    0.0000 O   0  0
   23.0480    3.2650    0.0000 C   0  0
   23.0480    2.4400    0.0000 C   0  0
   22.3340    2.0270    0.0000 C   0  0
   21.6200    2.4400    0.0000 C   0  0
   20.9050    2.0270    0.0000 C   0  0
   20.1900    2.4400    0.0000 C   0  0
   20.1900    3.2650    0.0000 C   0  0
   20.9050    3.6770    0.0000 C   0  0
   20.9050    4.5020    0.0000 C   0  0
   21.6200    4.9150    0.0000 C   0  0
   22.3340    4.5020    0.0000 C   0  0
   23.0480    4.9150    0.0000 C   0  0
   23.7630    4.5020    0.0000 C   0  0
   23.7630    3.6770    0.0000 C   0  0
   24.4770    3.2650    0.0000 C   0  0
   24.4770    2.4400    0.0000 C   0  0
   23.7630    2.0270    0.0000 C   0  0
   23.7630    1.2020    0.0000 C   0  0
   23.0480    0.7900    0.0000 C   0  0
   23.0480   -0.0350    0.0000 C   0  0
   23.7630   -0.4480    0.0000 O   0  0
   28.7640    2.4400    0.0000 C   0  0
   29.4790    2.0270    0.0000 C   0  0
   30.1930    2.4400    0.0000 C   0  0
   30.9080    2.0270    0.0000 C   0  0
   30.9080    1.2020    0.0000 C   0  0
   31.6220    0.7900    0.0000 C   0  0
   31.6220   -0.0350    0.0000 C   0  0
   30.9080   -0.4480    0.0000 C   0  0
   30.9080   -1.2730    0.0000 C   0  0
   30.1930   -1.6850    0.0000 C   0  0
   29.4790   -1.2730    0.0000 C   0  0
   28.7640   -1.6850    0.0000 C   0  0
   28.0500   -1.2730    0.0000 C   0  0
   27.3350   -1.6850    0.0000 C   0  0
   26.6210   -1.2730    0.0000 C   0  0
   25.9060   -1.6850    0.0000 C   0  0
   25.1920   -1.2730    0.0000 C   0  0
   24.4770   -1.6850    0.0000 C   0  0
   24.4770   -2.5100    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3]

> <Source_Id>
HMDB10531

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17139

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 71 70  0  0  1  0            999 V2000
   19.6200   -7.8460    0.0000 C   0  0
   18.9060   -8.2590    0.0000 C   0  0  1  0  0  0
   18.1910   -7.8460    0.0000 C   0  0
   20.3340   -8.2590    0.0000 O   0  0
   17.4760   -8.2590    0.0000 O   0  0
   18.9060   -9.0840    0.0000 O   0  0
   14.6190  -13.2090    0.0000 C   0  0
   13.9040  -12.7960    0.0000 C   0  0
   13.1900  -13.2090    0.0000 C   0  0
   12.4750  -12.7960    0.0000 C   0  0
   11.7610  -13.2090    0.0000 C   0  0
   11.0460  -12.7960    0.0000 C   0  0
   11.0460  -11.9710    0.0000 C   0  0
   11.7610  -11.5590    0.0000 C   0  0
   12.4750  -11.9710    0.0000 C   0  0
   13.1900  -11.5590    0.0000 C   0  0
   13.1900  -10.7340    0.0000 C   0  0
   12.4750  -10.3210    0.0000 C   0  0
   12.4750   -9.4960    0.0000 C   0  0
   13.1900   -9.0840    0.0000 C   0  0
   13.1900   -8.2590    0.0000 C   0  0
   13.9040   -7.8460    0.0000 C   0  0
   14.6190   -8.2590    0.0000 C   0  0
   15.3330   -7.8460    0.0000 C   0  0
   16.0480   -8.2590    0.0000 C   0  0
   16.7620   -7.8460    0.0000 C   0  0
   16.7620   -7.0210    0.0000 O   0  0
   18.9060  -18.9840    0.0000 C   0  0
   18.9060  -18.1590    0.0000 C   0  0
   18.1910  -17.7460    0.0000 C   0  0
   18.1910  -16.9210    0.0000 C   0  0
   17.4760  -16.5090    0.0000 C   0  0
   17.4760  -15.6840    0.0000 C   0  0
   18.1910  -15.2710    0.0000 C   0  0
   18.9060  -15.6840    0.0000 C   0  0
   19.6200  -15.2710    0.0000 C   0  0
   19.6200  -14.4460    0.0000 C   0  0
   18.9060  -14.0340    0.0000 C   0  0
   18.1910  -14.4460    0.0000 C   0  0
   17.4760  -14.0340    0.0000 C   0  0
   17.4760  -13.2090    0.0000 C   0  0
   16.7620  -12.7960    0.0000 C   0  0
   16.7620  -11.9710    0.0000 C   0  0
   17.4760  -11.5590    0.0000 C   0  0
   17.4760  -10.7340    0.0000 C   0  0
   18.1910  -10.3210    0.0000 C   0  0
   18.1910   -9.4960    0.0000 C   0  0
   17.4760   -9.0840    0.0000 O   0  0
   21.7630   -3.3090    0.0000 C   0  0
   22.4780   -2.8960    0.0000 C   0  0
   22.4780   -2.0710    0.0000 C   0  0
   23.1920   -1.6590    0.0000 C   0  0
   23.9070   -2.0710    0.0000 C   0  0
   24.6210   -1.6590    0.0000 C   0  0
   25.3360   -2.0710    0.0000 C   0  0
   25.3360   -2.8960    0.0000 C   0  0
   26.0500   -3.3090    0.0000 C   0  0
   26.0500   -4.1340    0.0000 C   0  0
   25.3360   -4.5460    0.0000 C   0  0
   24.6210   -4.1340    0.0000 C   0  0
   23.9070   -4.5460    0.0000 C   0  0
   23.9070   -5.3710    0.0000 C   0  0
   24.6210   -5.7840    0.0000 C   0  0
   24.6210   -6.6090    0.0000 C   0  0
   23.9070   -7.0210    0.0000 C   0  0
   23.9070   -7.8460    0.0000 C   0  0
   23.1920   -8.2590    0.0000 C   0  0
   22.4780   -7.8460    0.0000 C   0  0
   21.7630   -8.2590    0.0000 C   0  0
   21.0490   -7.8460    0.0000 C   0  0
   21.0490   -7.0210    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 70  1  0
  5 26  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03012374

> <Source_Id>
HMDB10532
LMGL03012374

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17140

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   23.6360   -2.0670    0.0000 C   0  0
   22.9220   -1.6540    0.0000 C   0  0  1  0  0  0
   22.9220   -0.8290    0.0000 C   0  0
   24.3500   -1.6540    0.0000 O   0  0
   22.2070   -0.4170    0.0000 O   0  0
   22.2070   -2.0670    0.0000 O   0  0
   20.0640    0.8210    0.0000 C   0  0
   20.7780    0.4080    0.0000 C   0  0
   20.7780   -0.4170    0.0000 C   0  0
   20.0640   -0.8290    0.0000 C   0  0
   19.3490   -0.4170    0.0000 C   0  0
   18.6350   -0.8290    0.0000 C   0  0
   17.9200   -0.4170    0.0000 C   0  0
   17.9200    0.4080    0.0000 C   0  0
   17.2060    0.8210    0.0000 C   0  0
   17.2060    1.6460    0.0000 C   0  0
   17.9200    2.0580    0.0000 C   0  0
   17.9200    2.8830    0.0000 C   0  0
   18.6350    3.2960    0.0000 C   0  0
   19.3490    2.8830    0.0000 C   0  0
   20.0640    3.2960    0.0000 C   0  0
   20.7780    2.8830    0.0000 C   0  0
   20.7780    2.0580    0.0000 C   0  0
   21.4920    1.6460    0.0000 C   0  0
   21.4920    0.8210    0.0000 C   0  0
   22.2070    0.4080    0.0000 C   0  0
   22.9220    0.8210    0.0000 O   0  0
   17.9200   -7.0170    0.0000 C   0  0
   17.2060   -6.6040    0.0000 C   0  0
   17.2060   -5.7790    0.0000 C   0  0
   16.4910   -5.3670    0.0000 C   0  0
   16.4910   -4.5420    0.0000 C   0  0
   15.7770   -4.1290    0.0000 C   0  0
   15.7770   -3.3040    0.0000 C   0  0
   15.0620   -2.8920    0.0000 C   0  0
   15.0620   -2.0670    0.0000 C   0  0
   15.7770   -1.6540    0.0000 C   0  0
   16.4910   -2.0670    0.0000 C   0  0
   17.2060   -1.6540    0.0000 C   0  0
   17.9200   -2.0670    0.0000 C   0  0
   18.6350   -1.6540    0.0000 C   0  0
   19.3490   -2.0670    0.0000 C   0  0
   20.0640   -1.6540    0.0000 C   0  0
   20.7780   -2.0670    0.0000 C   0  0
   21.4920   -1.6540    0.0000 C   0  0
   21.4920   -0.8290    0.0000 O   0  0
   26.4940   -0.4170    0.0000 C   0  0
   25.7790   -0.8290    0.0000 C   0  0
   25.0650   -0.4170    0.0000 C   0  0
   25.0650    0.4080    0.0000 C   0  0
   25.7790    0.8210    0.0000 C   0  0
   25.7790    1.6460    0.0000 C   0  0
   26.4940    2.0580    0.0000 C   0  0
   27.2080    1.6460    0.0000 C   0  0
   27.9230    2.0580    0.0000 C   0  0
   28.6370    1.6460    0.0000 C   0  0
   28.6370    0.8210    0.0000 C   0  0
   29.3520    0.4080    0.0000 C   0  0
   29.3520   -0.4170    0.0000 C   0  0
   28.6370   -0.8290    0.0000 C   0  0
   28.6370   -1.6540    0.0000 C   0  0
   27.9230   -2.0670    0.0000 C   0  0
   27.2080   -1.6540    0.0000 C   0  0
   26.4940   -2.0670    0.0000 C   0  0
   25.7790   -1.6540    0.0000 C   0  0
   25.0650   -2.0670    0.0000 C   0  0
   25.0650   -2.8920    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Source_Id>
HMDB10533

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17141

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   23.8790   -1.7940    0.0000 C   0  0
   23.1650   -1.3810    0.0000 C   0  0  1  0  0  0
   23.1650   -0.5560    0.0000 C   0  0
   24.5940   -1.3810    0.0000 O   0  0
   22.4500   -0.1440    0.0000 O   0  0
   22.4500   -1.7940    0.0000 O   0  0
   20.3070    1.0940    0.0000 C   0  0
   21.0210    0.6820    0.0000 C   0  0
   21.0210   -0.1440    0.0000 C   0  0
   20.3070   -0.5560    0.0000 C   0  0
   19.5920   -0.1440    0.0000 C   0  0
   18.8780   -0.5560    0.0000 C   0  0
   18.1630   -0.1440    0.0000 C   0  0
   18.1630    0.6820    0.0000 C   0  0
   17.4490    1.0940    0.0000 C   0  0
   17.4490    1.9190    0.0000 C   0  0
   18.1630    2.3320    0.0000 C   0  0
   18.1630    3.1560    0.0000 C   0  0
   18.8780    3.5690    0.0000 C   0  0
   19.5920    3.1560    0.0000 C   0  0
   20.3070    3.5690    0.0000 C   0  0
   21.0210    3.1560    0.0000 C   0  0
   21.0210    2.3320    0.0000 C   0  0
   21.7360    1.9190    0.0000 C   0  0
   21.7360    1.0940    0.0000 C   0  0
   22.4500    0.6820    0.0000 C   0  0
   23.1650    1.0940    0.0000 O   0  0
   18.1630   -6.7440    0.0000 C   0  0
   17.4490   -6.3310    0.0000 C   0  0
   17.4490   -5.5060    0.0000 C   0  0
   16.7340   -5.0940    0.0000 C   0  0
   16.7340   -4.2680    0.0000 C   0  0
   16.0200   -3.8560    0.0000 C   0  0
   16.0200   -3.0310    0.0000 C   0  0
   15.3050   -2.6180    0.0000 C   0  0
   15.3050   -1.7940    0.0000 C   0  0
   16.0200   -1.3810    0.0000 C   0  0
   16.7340   -1.7940    0.0000 C   0  0
   17.4490   -1.3810    0.0000 C   0  0
   18.1630   -1.7940    0.0000 C   0  0
   18.8780   -1.3810    0.0000 C   0  0
   19.5920   -1.7940    0.0000 C   0  0
   20.3070   -1.3810    0.0000 C   0  0
   21.0210   -1.7940    0.0000 C   0  0
   21.7360   -1.3810    0.0000 C   0  0
   21.7360   -0.5560    0.0000 O   0  0
   28.1660   -0.1440    0.0000 C   0  0
   27.4510   -0.5560    0.0000 C   0  0
   26.7370   -0.1440    0.0000 C   0  0
   26.7370    0.6820    0.0000 C   0  0
   27.4510    1.0940    0.0000 C   0  0
   27.4510    1.9190    0.0000 C   0  0
   28.1660    2.3320    0.0000 C   0  0
   28.8800    1.9190    0.0000 C   0  0
   29.5950    2.3320    0.0000 C   0  0
   30.3090    1.9190    0.0000 C   0  0
   30.3090    1.0940    0.0000 C   0  0
   31.0240    0.6820    0.0000 C   0  0
   31.0240   -0.1440    0.0000 C   0  0
   30.3090   -0.5560    0.0000 C   0  0
   30.3090   -1.3810    0.0000 C   0  0
   29.5950   -1.7940    0.0000 C   0  0
   28.8800   -1.3810    0.0000 C   0  0
   28.1660   -1.7940    0.0000 C   0  0
   27.4510   -1.3810    0.0000 C   0  0
   26.7370   -1.7940    0.0000 C   0  0
   26.0220   -1.3810    0.0000 C   0  0
   25.3080   -1.7940    0.0000 C   0  0
   25.3080   -2.6180    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 68  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10534

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17142

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   21.2630   -6.7260    0.0000 C   0  0
   21.2630   -5.9010    0.0000 C   0  0  1  0  0  0
   20.5480   -5.4890    0.0000 C   0  0
   20.5480   -7.1390    0.0000 O   0  0
   19.8340   -5.9010    0.0000 O   0  0
   21.9770   -5.4890    0.0000 O   0  0
   14.8330   -9.6140    0.0000 C   0  0
   14.1180   -9.2010    0.0000 C   0  0
   13.4040   -9.6140    0.0000 C   0  0
   12.6890   -9.2010    0.0000 C   0  0
   12.6890   -8.3760    0.0000 C   0  0
   11.9750   -7.9640    0.0000 C   0  0
   11.9750   -7.1390    0.0000 C   0  0
   12.6890   -6.7260    0.0000 C   0  0
   12.6890   -5.9010    0.0000 C   0  0
   13.4040   -5.4890    0.0000 C   0  0
   14.1180   -5.9010    0.0000 C   0  0
   14.1180   -6.7260    0.0000 C   0  0
   14.8330   -7.1390    0.0000 C   0  0
   15.5470   -6.7260    0.0000 C   0  0
   15.5470   -5.9010    0.0000 C   0  0
   16.2620   -5.4890    0.0000 C   0  0
   16.9760   -5.9010    0.0000 C   0  0
   17.6900   -5.4890    0.0000 C   0  0
   18.4050   -5.9010    0.0000 C   0  0
   19.1190   -5.4890    0.0000 C   0  0
   19.1190   -4.6640    0.0000 O   0  0
   34.1230   -4.2510    0.0000 C   0  0
   33.4090   -4.6640    0.0000 C   0  0
   32.6940   -4.2510    0.0000 C   0  0
   31.9800   -4.6640    0.0000 C   0  0
   31.2650   -4.2510    0.0000 C   0  0
   30.5510   -4.6640    0.0000 C   0  0
   29.8360   -4.2510    0.0000 C   0  0
   29.1220   -4.6640    0.0000 C   0  0
   29.1220   -5.4890    0.0000 C   0  0
   28.4080   -5.9010    0.0000 C   0  0
   27.6930   -5.4890    0.0000 C   0  0
   26.9790   -5.9010    0.0000 C   0  0
   26.2640   -5.4890    0.0000 C   0  0
   25.5500   -5.9010    0.0000 C   0  0
   24.8350   -5.4890    0.0000 C   0  0
   24.1210   -5.9010    0.0000 C   0  0
   23.4060   -5.4890    0.0000 C   0  0
   22.6920   -5.9010    0.0000 C   0  0
   22.6920   -6.7260    0.0000 O   0  0
   21.9770  -17.0390    0.0000 C   0  0
   21.2630  -16.6260    0.0000 C   0  0
   20.5480  -17.0390    0.0000 C   0  0
   19.8340  -16.6260    0.0000 C   0  0
   19.8340  -15.8010    0.0000 C   0  0
   19.1190  -15.3890    0.0000 C   0  0
   19.1190  -14.5640    0.0000 C   0  0
   19.8340  -14.1510    0.0000 C   0  0
   19.8340  -13.3260    0.0000 C   0  0
   20.5480  -12.9140    0.0000 C   0  0
   21.2630  -13.3260    0.0000 C   0  0
   21.9770  -12.9140    0.0000 C   0  0
   21.9770  -12.0890    0.0000 C   0  0
   21.2630  -11.6760    0.0000 C   0  0
   20.5480  -12.0890    0.0000 C   0  0
   19.8340  -11.6760    0.0000 C   0  0
   19.8340  -10.8510    0.0000 C   0  0
   19.1190  -10.4390    0.0000 C   0  0
   19.1190   -9.6140    0.0000 C   0  0
   19.8340   -9.2010    0.0000 C   0  0
   19.8340   -8.3760    0.0000 C   0  0
   20.5480   -7.9640    0.0000 C   0  0
   21.2630   -8.3760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 68  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10535

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17143

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   23.5090   -2.0140    0.0000 C   0  0
   22.7940   -1.6020    0.0000 C   0  0  1  0  0  0
   22.7940   -0.7770    0.0000 C   0  0
   24.2230   -1.6020    0.0000 O   0  0
   22.0800   -0.3640    0.0000 O   0  0
   22.0800   -2.0140    0.0000 O   0  0
   19.9360    0.8730    0.0000 C   0  0
   20.6510    0.4610    0.0000 C   0  0
   20.6510   -0.3640    0.0000 C   0  0
   19.9360   -0.7770    0.0000 C   0  0
   19.2220   -0.3640    0.0000 C   0  0
   18.5070   -0.7770    0.0000 C   0  0
   17.7930   -0.3640    0.0000 C   0  0
   17.7930    0.4610    0.0000 C   0  0
   17.0780    0.8730    0.0000 C   0  0
   17.0780    1.6980    0.0000 C   0  0
   17.7930    2.1110    0.0000 C   0  0
   17.7930    2.9360    0.0000 C   0  0
   18.5070    3.3480    0.0000 C   0  0
   19.2220    2.9360    0.0000 C   0  0
   19.9360    3.3480    0.0000 C   0  0
   20.6510    2.9360    0.0000 C   0  0
   20.6510    2.1110    0.0000 C   0  0
   21.3650    1.6980    0.0000 C   0  0
   21.3650    0.8730    0.0000 C   0  0
   22.0800    0.4610    0.0000 C   0  0
   22.7940    0.8730    0.0000 O   0  0
   17.7930   -4.4890    0.0000 C   0  0
   17.0780   -4.0770    0.0000 C   0  0
   16.3640   -4.4890    0.0000 C   0  0
   15.6490   -4.0770    0.0000 C   0  0
   14.9350   -4.4890    0.0000 C   0  0
   14.2200   -4.0770    0.0000 C   0  0
   14.2200   -3.2520    0.0000 C   0  0
   14.9350   -2.8390    0.0000 C   0  0
   14.9350   -2.0140    0.0000 C   0  0
   15.6490   -1.6020    0.0000 C   0  0
   16.3640   -2.0140    0.0000 C   0  0
   17.0780   -1.6020    0.0000 C   0  0
   17.7930   -2.0140    0.0000 C   0  0
   18.5070   -1.6020    0.0000 C   0  0
   19.2220   -2.0140    0.0000 C   0  0
   19.9360   -1.6020    0.0000 C   0  0
   20.6510   -2.0140    0.0000 C   0  0
   21.3650   -1.6020    0.0000 C   0  0
   21.3650   -0.7770    0.0000 O   0  0
   26.3660   -0.3640    0.0000 C   0  0
   25.6520   -0.7770    0.0000 C   0  0
   24.9380   -0.3640    0.0000 C   0  0
   24.9380    0.4610    0.0000 C   0  0
   25.6520    0.8730    0.0000 C   0  0
   25.6520    1.6980    0.0000 C   0  0
   26.3660    2.1110    0.0000 C   0  0
   27.0810    1.6980    0.0000 C   0  0
   27.7950    2.1110    0.0000 C   0  0
   28.5100    1.6980    0.0000 C   0  0
   28.5100    0.8730    0.0000 C   0  0
   29.2240    0.4610    0.0000 C   0  0
   29.2240   -0.3640    0.0000 C   0  0
   28.5100   -0.7770    0.0000 C   0  0
   28.5100   -1.6020    0.0000 C   0  0
   27.7950   -2.0140    0.0000 C   0  0
   27.0810   -1.6020    0.0000 C   0  0
   26.3660   -2.0140    0.0000 C   0  0
   25.6520   -1.6020    0.0000 C   0  0
   24.9380   -2.0140    0.0000 C   0  0
   24.9380   -2.8390    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Source_Id>
HMDB10536

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17144

> <Molecular_Formula>
C61H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.70504

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   23.7550   -1.7420    0.0000 C   0  0
   23.0410   -1.3300    0.0000 C   0  0  1  0  0  0
   23.0410   -0.5050    0.0000 C   0  0
   24.4700   -1.3300    0.0000 O   0  0
   22.3260   -0.0920    0.0000 O   0  0
   22.3260   -1.7420    0.0000 O   0  0
   20.1830    1.1450    0.0000 C   0  0
   20.8970    0.7330    0.0000 C   0  0
   20.8970   -0.0920    0.0000 C   0  0
   20.1830   -0.5050    0.0000 C   0  0
   19.4680   -0.0920    0.0000 C   0  0
   18.7540   -0.5050    0.0000 C   0  0
   18.0400   -0.0920    0.0000 C   0  0
   18.0400    0.7330    0.0000 C   0  0
   17.3250    1.1450    0.0000 C   0  0
   17.3250    1.9700    0.0000 C   0  0
   18.0400    2.3830    0.0000 C   0  0
   18.0400    3.2080    0.0000 C   0  0
   18.7540    3.6200    0.0000 C   0  0
   19.4680    3.2080    0.0000 C   0  0
   20.1830    3.6200    0.0000 C   0  0
   20.8970    3.2080    0.0000 C   0  0
   20.8970    2.3830    0.0000 C   0  0
   21.6120    1.9700    0.0000 C   0  0
   21.6120    1.1450    0.0000 C   0  0
   22.3260    0.7330    0.0000 C   0  0
   23.0410    1.1450    0.0000 O   0  0
   18.0400   -4.2170    0.0000 C   0  0
   17.3250   -3.8050    0.0000 C   0  0
   16.6110   -4.2170    0.0000 C   0  0
   15.8960   -3.8050    0.0000 C   0  0
   15.1820   -4.2170    0.0000 C   0  0
   14.4670   -3.8050    0.0000 C   0  0
   14.4670   -2.9800    0.0000 C   0  0
   15.1820   -2.5670    0.0000 C   0  0
   15.1820   -1.7420    0.0000 C   0  0
   15.8960   -1.3300    0.0000 C   0  0
   16.6110   -1.7420    0.0000 C   0  0
   17.3250   -1.3300    0.0000 C   0  0
   18.0400   -1.7420    0.0000 C   0  0
   18.7540   -1.3300    0.0000 C   0  0
   19.4680   -1.7420    0.0000 C   0  0
   20.1830   -1.3300    0.0000 C   0  0
   20.8970   -1.7420    0.0000 C   0  0
   21.6120   -1.3300    0.0000 C   0  0
   21.6120   -0.5050    0.0000 O   0  0
   28.0420   -0.0920    0.0000 C   0  0
   27.3280   -0.5050    0.0000 C   0  0
   26.6130   -0.0920    0.0000 C   0  0
   26.6130    0.7330    0.0000 C   0  0
   27.3280    1.1450    0.0000 C   0  0
   27.3280    1.9700    0.0000 C   0  0
   28.0420    2.3830    0.0000 C   0  0
   28.7570    1.9700    0.0000 C   0  0
   29.4710    2.3830    0.0000 C   0  0
   30.1860    1.9700    0.0000 C   0  0
   30.1860    1.1450    0.0000 C   0  0
   30.9000    0.7330    0.0000 C   0  0
   30.9000   -0.0920    0.0000 C   0  0
   30.1860   -0.5050    0.0000 C   0  0
   30.1860   -1.3300    0.0000 C   0  0
   29.4710   -1.7420    0.0000 C   0  0
   28.7570   -1.3300    0.0000 C   0  0
   28.0420   -1.7420    0.0000 C   0  0
   27.3280   -1.3300    0.0000 C   0  0
   26.6130   -1.7420    0.0000 C   0  0
   25.8990   -1.3300    0.0000 C   0  0
   25.1840   -1.7420    0.0000 C   0  0
   25.1840   -2.5670    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 68  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10537

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17145

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   20.8920   -5.9610    0.0000 C   0  0
   20.8920   -5.1360    0.0000 C   0  0  1  0  0  0
   20.1770   -4.7230    0.0000 C   0  0
   20.1770   -6.3730    0.0000 O   0  0
   19.4630   -5.1360    0.0000 O   0  0
   21.6060   -4.7230    0.0000 O   0  0
   15.1760   -0.1860    0.0000 C   0  0
   15.1760   -1.0110    0.0000 C   0  0
   15.8900   -1.4230    0.0000 C   0  0
   15.8900   -2.2480    0.0000 C   0  0
   15.1760   -2.6610    0.0000 C   0  0
   15.1760   -3.4860    0.0000 C   0  0
   14.4610   -3.8980    0.0000 C   0  0
   13.7470   -3.4860    0.0000 C   0  0
   13.0320   -3.8980    0.0000 C   0  0
   13.0320   -4.7230    0.0000 C   0  0
   13.7470   -5.1360    0.0000 C   0  0
   13.7470   -5.9610    0.0000 C   0  0
   14.4610   -6.3730    0.0000 C   0  0
   15.1760   -5.9610    0.0000 C   0  0
   15.1760   -5.1360    0.0000 C   0  0
   15.8900   -4.7230    0.0000 C   0  0
   16.6050   -5.1360    0.0000 C   0  0
   17.3190   -4.7230    0.0000 C   0  0
   18.0340   -5.1360    0.0000 C   0  0
   18.7480   -4.7230    0.0000 C   0  0
   18.7480   -3.8980    0.0000 O   0  0
   30.1800    0.2270    0.0000 C   0  0
   29.4650   -0.1860    0.0000 C   0  0
   29.4650   -1.0110    0.0000 C   0  0
   28.7510   -1.4230    0.0000 C   0  0
   28.7510   -2.2480    0.0000 C   0  0
   29.4650   -2.6610    0.0000 C   0  0
   29.4650   -3.4860    0.0000 C   0  0
   28.7510   -3.8980    0.0000 C   0  0
   28.7510   -4.7230    0.0000 C   0  0
   28.0360   -5.1360    0.0000 C   0  0
   27.3220   -4.7230    0.0000 C   0  0
   26.6070   -5.1360    0.0000 C   0  0
   25.8930   -4.7230    0.0000 C   0  0
   25.1780   -5.1360    0.0000 C   0  0
   24.4640   -4.7230    0.0000 C   0  0
   23.7490   -5.1360    0.0000 C   0  0
   23.0350   -4.7230    0.0000 C   0  0
   22.3200   -5.1360    0.0000 C   0  0
   22.3200   -5.9610    0.0000 O   0  0
   21.6060  -16.2730    0.0000 C   0  0
   20.8920  -15.8610    0.0000 C   0  0
   20.1770  -16.2730    0.0000 C   0  0
   19.4630  -15.8610    0.0000 C   0  0
   19.4630  -15.0360    0.0000 C   0  0
   18.7480  -14.6230    0.0000 C   0  0
   18.7480  -13.7980    0.0000 C   0  0
   19.4630  -13.3860    0.0000 C   0  0
   19.4630  -12.5610    0.0000 C   0  0
   20.1770  -12.1480    0.0000 C   0  0
   20.8920  -12.5610    0.0000 C   0  0
   21.6060  -12.1480    0.0000 C   0  0
   21.6060  -11.3230    0.0000 C   0  0
   20.8920  -10.9110    0.0000 C   0  0
   20.1770  -11.3230    0.0000 C   0  0
   19.4630  -10.9110    0.0000 C   0  0
   19.4630  -10.0860    0.0000 C   0  0
   18.7480   -9.6730    0.0000 C   0  0
   18.7480   -8.8480    0.0000 C   0  0
   19.4630   -8.4360    0.0000 C   0  0
   19.4630   -7.6110    0.0000 C   0  0
   20.1770   -7.1980    0.0000 C   0  0
   20.8920   -7.6110    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 68  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10538

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17146

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   23.5090   -2.1040    0.0000 C   0  0
   22.7940   -1.6920    0.0000 C   0  0  1  0  0  0
   22.7940   -0.8670    0.0000 C   0  0
   24.2230   -1.6920    0.0000 O   0  0
   22.0800   -0.4540    0.0000 O   0  0
   22.0800   -2.1040    0.0000 O   0  0
   19.9360    0.7830    0.0000 C   0  0
   20.6510    0.3700    0.0000 C   0  0
   20.6510   -0.4540    0.0000 C   0  0
   19.9360   -0.8670    0.0000 C   0  0
   19.2220   -0.4540    0.0000 C   0  0
   18.5070   -0.8670    0.0000 C   0  0
   17.7930   -0.4540    0.0000 C   0  0
   17.7930    0.3700    0.0000 C   0  0
   17.0780    0.7830    0.0000 C   0  0
   17.0780    1.6080    0.0000 C   0  0
   17.7930    2.0210    0.0000 C   0  0
   17.7930    2.8460    0.0000 C   0  0
   18.5070    3.2580    0.0000 C   0  0
   19.2220    2.8460    0.0000 C   0  0
   19.9360    3.2580    0.0000 C   0  0
   20.6510    2.8460    0.0000 C   0  0
   20.6510    2.0210    0.0000 C   0  0
   21.3650    1.6080    0.0000 C   0  0
   21.3650    0.7830    0.0000 C   0  0
   22.0800    0.3700    0.0000 C   0  0
   22.7940    0.7830    0.0000 O   0  0
   17.0780   -5.8170    0.0000 C   0  0
   16.3640   -5.4040    0.0000 C   0  0
   15.6490   -5.8170    0.0000 C   0  0
   14.9350   -5.4040    0.0000 C   0  0
   14.9350   -4.5800    0.0000 C   0  0
   14.2200   -4.1670    0.0000 C   0  0
   14.2200   -3.3420    0.0000 C   0  0
   14.9350   -2.9300    0.0000 C   0  0
   14.9350   -2.1040    0.0000 C   0  0
   15.6490   -1.6920    0.0000 C   0  0
   16.3640   -2.1040    0.0000 C   0  0
   17.0780   -1.6920    0.0000 C   0  0
   17.7930   -2.1040    0.0000 C   0  0
   18.5070   -1.6920    0.0000 C   0  0
   19.2220   -2.1040    0.0000 C   0  0
   19.9360   -1.6920    0.0000 C   0  0
   20.6510   -2.1040    0.0000 C   0  0
   21.3650   -1.6920    0.0000 C   0  0
   21.3650   -0.8670    0.0000 O   0  0
   26.3660   -0.4540    0.0000 C   0  0
   25.6520   -0.8670    0.0000 C   0  0
   24.9380   -0.4540    0.0000 C   0  0
   24.9380    0.3700    0.0000 C   0  0
   25.6520    0.7830    0.0000 C   0  0
   25.6520    1.6080    0.0000 C   0  0
   26.3660    2.0210    0.0000 C   0  0
   27.0810    1.6080    0.0000 C   0  0
   27.7950    2.0210    0.0000 C   0  0
   28.5100    1.6080    0.0000 C   0  0
   28.5100    0.7830    0.0000 C   0  0
   29.2240    0.3700    0.0000 C   0  0
   29.2240   -0.4540    0.0000 C   0  0
   28.5100   -0.8670    0.0000 C   0  0
   28.5100   -1.6920    0.0000 C   0  0
   27.7950   -2.1040    0.0000 C   0  0
   27.0810   -1.6920    0.0000 C   0  0
   26.3660   -2.1040    0.0000 C   0  0
   25.6520   -1.6920    0.0000 C   0  0
   24.9380   -2.1040    0.0000 C   0  0
   24.9380   -2.9300    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 66  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Source_Id>
HMDB10539

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17147

> <Molecular_Formula>
C61H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.68939

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   23.7550   -1.8300    0.0000 C   0  0
   23.0410   -1.4180    0.0000 C   0  0  1  0  0  0
   23.0410   -0.5920    0.0000 C   0  0
   24.4700   -1.4180    0.0000 O   0  0
   22.3260   -0.1800    0.0000 O   0  0
   22.3260   -1.8300    0.0000 O   0  0
   20.1830    1.0580    0.0000 C   0  0
   20.8970    0.6450    0.0000 C   0  0
   20.8970   -0.1800    0.0000 C   0  0
   20.1830   -0.5920    0.0000 C   0  0
   19.4680   -0.1800    0.0000 C   0  0
   18.7540   -0.5920    0.0000 C   0  0
   18.0400   -0.1800    0.0000 C   0  0
   18.0400    0.6450    0.0000 C   0  0
   17.3250    1.0580    0.0000 C   0  0
   17.3250    1.8820    0.0000 C   0  0
   18.0400    2.2950    0.0000 C   0  0
   18.0400    3.1200    0.0000 C   0  0
   18.7540    3.5320    0.0000 C   0  0
   19.4680    3.1200    0.0000 C   0  0
   20.1830    3.5320    0.0000 C   0  0
   20.8970    3.1200    0.0000 C   0  0
   20.8970    2.2950    0.0000 C   0  0
   21.6120    1.8820    0.0000 C   0  0
   21.6120    1.0580    0.0000 C   0  0
   22.3260    0.6450    0.0000 C   0  0
   23.0410    1.0580    0.0000 O   0  0
   17.3250   -5.5420    0.0000 C   0  0
   16.6110   -5.1300    0.0000 C   0  0
   15.8960   -5.5420    0.0000 C   0  0
   15.1820   -5.1300    0.0000 C   0  0
   15.1820   -4.3050    0.0000 C   0  0
   14.4670   -3.8920    0.0000 C   0  0
   14.4670   -3.0680    0.0000 C   0  0
   15.1820   -2.6550    0.0000 C   0  0
   15.1820   -1.8300    0.0000 C   0  0
   15.8960   -1.4180    0.0000 C   0  0
   16.6110   -1.8300    0.0000 C   0  0
   17.3250   -1.4180    0.0000 C   0  0
   18.0400   -1.8300    0.0000 C   0  0
   18.7540   -1.4180    0.0000 C   0  0
   19.4680   -1.8300    0.0000 C   0  0
   20.1830   -1.4180    0.0000 C   0  0
   20.8970   -1.8300    0.0000 C   0  0
   21.6120   -1.4180    0.0000 C   0  0
   21.6120   -0.5920    0.0000 O   0  0
   28.0420   -0.1800    0.0000 C   0  0
   27.3280   -0.5920    0.0000 C   0  0
   26.6130   -0.1800    0.0000 C   0  0
   26.6130    0.6450    0.0000 C   0  0
   27.3280    1.0580    0.0000 C   0  0
   27.3280    1.8820    0.0000 C   0  0
   28.0420    2.2950    0.0000 C   0  0
   28.7570    1.8820    0.0000 C   0  0
   29.4710    2.2950    0.0000 C   0  0
   30.1860    1.8820    0.0000 C   0  0
   30.1860    1.0580    0.0000 C   0  0
   30.9000    0.6450    0.0000 C   0  0
   30.9000   -0.1800    0.0000 C   0  0
   30.1860   -0.5920    0.0000 C   0  0
   30.1860   -1.4180    0.0000 C   0  0
   29.4710   -1.8300    0.0000 C   0  0
   28.7570   -1.4180    0.0000 C   0  0
   28.0420   -1.8300    0.0000 C   0  0
   27.3280   -1.4180    0.0000 C   0  0
   26.6130   -1.8300    0.0000 C   0  0
   25.8990   -1.4180    0.0000 C   0  0
   25.1840   -1.8300    0.0000 C   0  0
   25.1840   -2.6550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 68  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10540

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17148

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   20.8210   -6.0480    0.0000 C   0  0
   20.8210   -5.2230    0.0000 C   0  0  1  0  0  0
   20.1060   -4.8110    0.0000 C   0  0
   20.1060   -6.4610    0.0000 O   0  0
   19.3920   -5.2230    0.0000 O   0  0
   21.5350   -4.8110    0.0000 O   0  0
   15.1050   -0.2730    0.0000 C   0  0
   15.1050   -1.0980    0.0000 C   0  0
   15.8200   -1.5110    0.0000 C   0  0
   15.8200   -2.3360    0.0000 C   0  0
   15.1050   -2.7480    0.0000 C   0  0
   15.1050   -3.5730    0.0000 C   0  0
   14.3910   -3.9860    0.0000 C   0  0
   13.6760   -3.5730    0.0000 C   0  0
   12.9620   -3.9860    0.0000 C   0  0
   12.9620   -4.8110    0.0000 C   0  0
   13.6760   -5.2230    0.0000 C   0  0
   13.6760   -6.0480    0.0000 C   0  0
   14.3910   -6.4610    0.0000 C   0  0
   15.1050   -6.0480    0.0000 C   0  0
   15.1050   -5.2230    0.0000 C   0  0
   15.8200   -4.8110    0.0000 C   0  0
   16.5340   -5.2230    0.0000 C   0  0
   17.2480   -4.8110    0.0000 C   0  0
   17.9630   -5.2230    0.0000 C   0  0
   18.6770   -4.8110    0.0000 C   0  0
   18.6770   -3.9860    0.0000 O   0  0
   26.5370   -1.0980    0.0000 C   0  0
   27.2510   -1.5110    0.0000 C   0  0
   27.9660   -1.0980    0.0000 C   0  0
   28.6800   -1.5110    0.0000 C   0  0
   28.6800   -2.3360    0.0000 C   0  0
   29.3940   -2.7480    0.0000 C   0  0
   29.3940   -3.5730    0.0000 C   0  0
   28.6800   -3.9860    0.0000 C   0  0
   28.6800   -4.8110    0.0000 C   0  0
   27.9660   -5.2230    0.0000 C   0  0
   27.2510   -4.8110    0.0000 C   0  0
   26.5370   -5.2230    0.0000 C   0  0
   25.8220   -4.8110    0.0000 C   0  0
   25.1080   -5.2230    0.0000 C   0  0
   24.3930   -4.8110    0.0000 C   0  0
   23.6790   -5.2230    0.0000 C   0  0
   22.9640   -4.8110    0.0000 C   0  0
   22.2500   -5.2230    0.0000 C   0  0
   22.2500   -6.0480    0.0000 O   0  0
   21.5350  -16.3610    0.0000 C   0  0
   20.8210  -15.9480    0.0000 C   0  0
   20.1060  -16.3610    0.0000 C   0  0
   19.3920  -15.9480    0.0000 C   0  0
   19.3920  -15.1230    0.0000 C   0  0
   18.6770  -14.7110    0.0000 C   0  0
   18.6770  -13.8860    0.0000 C   0  0
   19.3920  -13.4730    0.0000 C   0  0
   19.3920  -12.6480    0.0000 C   0  0
   20.1060  -12.2360    0.0000 C   0  0
   20.8210  -12.6480    0.0000 C   0  0
   21.5350  -12.2360    0.0000 C   0  0
   21.5350  -11.4110    0.0000 C   0  0
   20.8210  -10.9980    0.0000 C   0  0
   20.1060  -11.4110    0.0000 C   0  0
   19.3920  -10.9980    0.0000 C   0  0
   19.3920  -10.1730    0.0000 C   0  0
   18.6770   -9.7610    0.0000 C   0  0
   18.6770   -8.9360    0.0000 C   0  0
   19.3920   -8.5230    0.0000 C   0  0
   19.3920   -7.6980    0.0000 C   0  0
   20.1060   -7.2860    0.0000 C   0  0
   20.8210   -7.6980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 68  1  0
  5 26  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10541

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17149

> <Molecular_Formula>
C63H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.70504

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   39.7570   -3.1160    0.0000 C   0  0
   39.0420   -2.7030    0.0000 C   0  0  1  0  0  0
   39.0420   -1.8780    0.0000 C   0  0
   40.4710   -2.7030    0.0000 O   0  0
   38.3280   -1.4660    0.0000 O   0  0
   38.3280   -3.1160    0.0000 O   0  0
   26.8960   -3.1160    0.0000 C   0  0
   27.6110   -2.7030    0.0000 C   0  0
   28.3250   -3.1160    0.0000 C   0  0
   29.0400   -2.7030    0.0000 C   0  0
   29.7540   -3.1160    0.0000 C   0  0
   30.4680   -2.7030    0.0000 C   0  0
   31.1830   -3.1160    0.0000 C   0  0
   31.8980   -2.7030    0.0000 C   0  0
   32.6120   -3.1160    0.0000 C   0  0
   33.3260   -2.7030    0.0000 C   0  0
   34.0410   -3.1160    0.0000 C   0  0
   34.7550   -2.7030    0.0000 C   0  0
   35.4700   -3.1160    0.0000 C   0  0
   36.1840   -2.7030    0.0000 C   0  0
   36.8990   -3.1160    0.0000 C   0  0
   37.6130   -2.7030    0.0000 C   0  0
   37.6130   -1.8780    0.0000 O   0  0
   35.4700    1.0090    0.0000 C   0  0
   36.1840    0.5970    0.0000 C   0  0
   36.1840   -0.2280    0.0000 C   0  0
   35.4700   -0.6410    0.0000 C   0  0
   34.7550   -0.2280    0.0000 C   0  0
   34.0410   -0.6410    0.0000 C   0  0
   33.3260   -0.2280    0.0000 C   0  0
   33.3260    0.5970    0.0000 C   0  0
   32.6120    1.0090    0.0000 C   0  0
   32.6120    1.8340    0.0000 C   0  0
   33.3260    2.2470    0.0000 C   0  0
   33.3260    3.0720    0.0000 C   0  0
   34.0410    3.4840    0.0000 C   0  0
   34.7550    3.0720    0.0000 C   0  0
   35.4700    3.4840    0.0000 C   0  0
   36.1840    3.0720    0.0000 C   0  0
   36.1840    2.2470    0.0000 C   0  0
   36.8990    1.8340    0.0000 C   0  0
   36.8990    1.0090    0.0000 C   0  0
   37.6130    0.5970    0.0000 C   0  0
   37.6130   -0.2280    0.0000 C   0  0
   38.3280   -0.6410    0.0000 C   0  0
   39.0420   -0.2280    0.0000 O   0  0
   44.0440   -1.4660    0.0000 C   0  0
   43.3290   -1.8780    0.0000 C   0  0
   42.6150   -1.4660    0.0000 C   0  0
   42.6150   -0.6410    0.0000 C   0  0
   43.3290   -0.2280    0.0000 C   0  0
   43.3290    0.5970    0.0000 C   0  0
   44.0440    1.0090    0.0000 C   0  0
   44.7580    0.5970    0.0000 C   0  0
   45.4720    1.0090    0.0000 C   0  0
   46.1870    0.5970    0.0000 C   0  0
   46.1870   -0.2280    0.0000 C   0  0
   46.9010   -0.6410    0.0000 C   0  0
   46.9010   -1.4660    0.0000 C   0  0
   46.1870   -1.8780    0.0000 C   0  0
   46.1870   -2.7030    0.0000 C   0  0
   45.4720   -3.1160    0.0000 C   0  0
   44.7580   -2.7030    0.0000 C   0  0
   44.0440   -3.1160    0.0000 C   0  0
   43.3290   -2.7030    0.0000 C   0  0
   42.6150   -3.1160    0.0000 C   0  0
   41.9000   -2.7030    0.0000 C   0  0
   41.1860   -3.1160    0.0000 C   0  0
   41.1860   -3.9410    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 68  1  0
  5 45  1  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10542

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17150

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  1  0            999 V2000
   29.2210   -6.7740    0.0000 C   0  0
   29.2210   -7.5990    0.0000 C   0  0  1  0  0  0
   28.5070   -8.0110    0.0000 C   0  0
   29.9360   -6.3610    0.0000 O   0  0
   27.7920   -7.5990    0.0000 O   0  0
   29.9360   -8.0110    0.0000 O   0  0
   19.2180   -7.5990    0.0000 C   0  0
   19.2180   -6.7740    0.0000 C   0  0
   18.5040   -6.3610    0.0000 C   0  0
   18.5040   -5.5360    0.0000 C   0  0
   19.2180   -5.1240    0.0000 C   0  0
   19.2180   -4.2990    0.0000 C   0  0
   19.9330   -3.8860    0.0000 C   0  0
   20.6470   -4.2990    0.0000 C   0  0
   21.3620   -3.8860    0.0000 C   0  0
   22.0760   -4.2990    0.0000 C   0  0
   22.0760   -5.1240    0.0000 C   0  0
   21.3620   -5.5360    0.0000 C   0  0
   21.3620   -6.3610    0.0000 C   0  0
   22.0760   -6.7740    0.0000 C   0  0
   22.0760   -7.5990    0.0000 C   0  0
   22.7910   -8.0110    0.0000 C   0  0
   23.5050   -7.5990    0.0000 C   0  0
   24.2200   -8.0110    0.0000 C   0  0
   24.9340   -7.5990    0.0000 C   0  0
   25.6490   -8.0110    0.0000 C   0  0
   26.3630   -7.5990    0.0000 C   0  0
   27.0780   -8.0110    0.0000 C   0  0
   27.0780   -8.8360    0.0000 O   0  0
   41.3670   -8.0110    0.0000 C   0  0
   40.6530   -7.5990    0.0000 C   0  0
   39.9380   -8.0110    0.0000 C   0  0
   39.2240   -7.5990    0.0000 C   0  0
   38.5090   -8.0110    0.0000 C   0  0
   37.7950   -7.5990    0.0000 C   0  0
   37.0800   -8.0110    0.0000 C   0  0
   36.3660   -7.5990    0.0000 C   0  0
   35.6510   -8.0110    0.0000 C   0  0
   34.9370   -7.5990    0.0000 C   0  0
   34.2220   -8.0110    0.0000 C   0  0
   33.5080   -7.5990    0.0000 C   0  0
   32.7930   -8.0110    0.0000 C   0  0
   32.0790   -7.5990    0.0000 C   0  0
   31.3640   -8.0110    0.0000 C   0  0
   30.6500   -7.5990    0.0000 C   0  0
   30.6500   -6.7740    0.0000 O   0  0
   24.2200   -3.8860    0.0000 C   0  0
   24.9340   -4.2990    0.0000 C   0  0
   25.6490   -3.8860    0.0000 C   0  0
   26.3630   -4.2990    0.0000 C   0  0
   26.3630   -5.1240    0.0000 C   0  0
   27.0780   -5.5360    0.0000 C   0  0
   27.7920   -5.1240    0.0000 C   0  0
   27.7920   -4.2990    0.0000 C   0  0
   27.0780   -3.8860    0.0000 C   0  0
   27.0780   -3.0610    0.0000 C   0  0
   27.7920   -2.6490    0.0000 C   0  0
   27.7920   -1.8240    0.0000 C   0  0
   28.5070   -1.4110    0.0000 C   0  0
   29.2210   -1.8240    0.0000 C   0  0
   29.9360   -1.4110    0.0000 C   0  0
   30.6500   -1.8240    0.0000 C   0  0
   30.6500   -2.6490    0.0000 C   0  0
   31.3640   -3.0610    0.0000 C   0  0
   31.3640   -3.8860    0.0000 C   0  0
   30.6500   -4.2990    0.0000 C   0  0
   30.6500   -5.1240    0.0000 C   0  0
   29.9360   -5.5360    0.0000 C   0  0
   29.2210   -5.1240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 68  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10543

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17151

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   28.6830   -3.6390    0.0000 C   0  0
   27.9690   -3.2260    0.0000 C   0  0  1  0  0  0
   27.9690   -2.4010    0.0000 C   0  0
   29.3980   -3.2260    0.0000 O   0  0
   27.2540   -1.9890    0.0000 O   0  0
   27.2540   -3.6390    0.0000 O   0  0
   24.3960    0.4860    0.0000 C   0  0
   25.1110    0.0740    0.0000 C   0  0
   25.1110   -0.7510    0.0000 C   0  0
   24.3960   -1.1640    0.0000 C   0  0
   23.6820   -0.7510    0.0000 C   0  0
   22.9680   -1.1640    0.0000 C   0  0
   22.2530   -0.7510    0.0000 C   0  0
   22.2530    0.0740    0.0000 C   0  0
   21.5390    0.4860    0.0000 C   0  0
   21.5390    1.3110    0.0000 C   0  0
   22.2530    1.7240    0.0000 C   0  0
   22.2530    2.5490    0.0000 C   0  0
   22.9680    2.9610    0.0000 C   0  0
   23.6820    2.5490    0.0000 C   0  0
   24.3960    2.9610    0.0000 C   0  0
   25.1110    2.5490    0.0000 C   0  0
   25.1110    1.7240    0.0000 C   0  0
   25.8250    1.3110    0.0000 C   0  0
   25.8250    0.4860    0.0000 C   0  0
   26.5400    0.0740    0.0000 C   0  0
   26.5400   -0.7510    0.0000 C   0  0
   27.2540   -1.1640    0.0000 C   0  0
   27.9690   -0.7510    0.0000 O   0  0
   22.9680   -8.5890    0.0000 C   0  0
   22.2530   -8.1760    0.0000 C   0  0
   22.2530   -7.3510    0.0000 C   0  0
   21.5390   -6.9390    0.0000 C   0  0
   21.5390   -6.1140    0.0000 C   0  0
   20.8240   -5.7010    0.0000 C   0  0
   20.8240   -4.8760    0.0000 C   0  0
   20.1100   -4.4640    0.0000 C   0  0
   20.1100   -3.6390    0.0000 C   0  0
   20.8240   -3.2260    0.0000 C   0  0
   21.5390   -3.6390    0.0000 C   0  0
   22.2530   -3.2260    0.0000 C   0  0
   22.9680   -3.6390    0.0000 C   0  0
   23.6820   -3.2260    0.0000 C   0  0
   24.3960   -3.6390    0.0000 C   0  0
   25.1110   -3.2260    0.0000 C   0  0
   25.8250   -3.6390    0.0000 C   0  0
   26.5400   -3.2260    0.0000 C   0  0
   26.5400   -2.4010    0.0000 O   0  0
   32.9700   -1.9890    0.0000 C   0  0
   32.2560   -2.4010    0.0000 C   0  0
   31.5410   -1.9890    0.0000 C   0  0
   31.5410   -1.1640    0.0000 C   0  0
   32.2560   -0.7510    0.0000 C   0  0
   32.2560    0.0740    0.0000 C   0  0
   32.9700    0.4860    0.0000 C   0  0
   33.6850    0.0740    0.0000 C   0  0
   34.3990    0.4860    0.0000 C   0  0
   35.1140    0.0740    0.0000 C   0  0
   35.1140   -0.7510    0.0000 C   0  0
   35.8280   -1.1640    0.0000 C   0  0
   35.8280   -1.9890    0.0000 C   0  0
   35.1140   -2.4010    0.0000 C   0  0
   35.1140   -3.2260    0.0000 C   0  0
   34.3990   -3.6390    0.0000 C   0  0
   33.6850   -3.2260    0.0000 C   0  0
   32.9700   -3.6390    0.0000 C   0  0
   32.2560   -3.2260    0.0000 C   0  0
   31.5410   -3.6390    0.0000 C   0  0
   30.8270   -3.2260    0.0000 C   0  0
   30.1120   -3.6390    0.0000 C   0  0
   30.1120   -4.4640    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10544

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17152

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  1  0            999 V2000
   30.1190  -11.2840    0.0000 C   0  0
   30.1190  -10.4590    0.0000 C   0  0  1  0  0  0
   29.4040  -10.0460    0.0000 C   0  0
   29.4040  -11.6960    0.0000 O   0  0
   28.6900  -10.4590    0.0000 O   0  0
   30.8330  -10.0460    0.0000 O   0  0
   22.2600  -14.1720    0.0000 C   0  0
   21.5450  -13.7590    0.0000 C   0  0
   20.8310  -14.1720    0.0000 C   0  0
   20.1160  -13.7590    0.0000 C   0  0
   20.1160  -12.9340    0.0000 C   0  0
   19.4020  -12.5220    0.0000 C   0  0
   19.4020  -11.6960    0.0000 C   0  0
   20.1160  -11.2840    0.0000 C   0  0
   20.1160  -10.4590    0.0000 C   0  0
   20.8310  -10.0460    0.0000 C   0  0
   21.5450  -10.4590    0.0000 C   0  0
   21.5450  -11.2840    0.0000 C   0  0
   22.2600  -11.6960    0.0000 C   0  0
   22.9740  -11.2840    0.0000 C   0  0
   22.9740  -10.4590    0.0000 C   0  0
   23.6890  -10.0460    0.0000 C   0  0
   24.4030  -10.4590    0.0000 C   0  0
   25.1180  -10.0460    0.0000 C   0  0
   25.8320  -10.4590    0.0000 C   0  0
   26.5470  -10.0460    0.0000 C   0  0
   27.2610  -10.4590    0.0000 C   0  0
   27.9760  -10.0460    0.0000 C   0  0
   27.9760   -9.2220    0.0000 O   0  0
   42.9790   -8.8090    0.0000 C   0  0
   42.2650   -9.2220    0.0000 C   0  0
   41.5500   -8.8090    0.0000 C   0  0
   40.8360   -9.2220    0.0000 C   0  0
   40.1220   -8.8090    0.0000 C   0  0
   39.4070   -9.2220    0.0000 C   0  0
   38.6930   -8.8090    0.0000 C   0  0
   37.9780   -9.2220    0.0000 C   0  0
   37.9780  -10.0460    0.0000 C   0  0
   37.2640  -10.4590    0.0000 C   0  0
   36.5490  -10.0460    0.0000 C   0  0
   35.8350  -10.4590    0.0000 C   0  0
   35.1200  -10.0460    0.0000 C   0  0
   34.4060  -10.4590    0.0000 C   0  0
   33.6910  -10.0460    0.0000 C   0  0
   32.9770  -10.4590    0.0000 C   0  0
   32.2620  -10.0460    0.0000 C   0  0
   31.5480  -10.4590    0.0000 C   0  0
   31.5480  -11.2840    0.0000 O   0  0
   30.8330  -21.5960    0.0000 C   0  0
   30.1190  -21.1840    0.0000 C   0  0
   29.4040  -21.5960    0.0000 C   0  0
   28.6900  -21.1840    0.0000 C   0  0
   28.6900  -20.3590    0.0000 C   0  0
   27.9760  -19.9460    0.0000 C   0  0
   27.9760  -19.1220    0.0000 C   0  0
   28.6900  -18.7090    0.0000 C   0  0
   28.6900  -17.8840    0.0000 C   0  0
   29.4040  -17.4720    0.0000 C   0  0
   30.1190  -17.8840    0.0000 C   0  0
   30.8330  -17.4720    0.0000 C   0  0
   30.8330  -16.6460    0.0000 C   0  0
   30.1190  -16.2340    0.0000 C   0  0
   29.4040  -16.6460    0.0000 C   0  0
   28.6900  -16.2340    0.0000 C   0  0
   28.6900  -15.4090    0.0000 C   0  0
   27.9760  -14.9960    0.0000 C   0  0
   27.9760  -14.1720    0.0000 C   0  0
   28.6900  -13.7590    0.0000 C   0  0
   28.6900  -12.9340    0.0000 C   0  0
   29.4040  -12.5220    0.0000 C   0  0
   30.1190  -12.9340    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10545

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17153

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   26.9720   -8.5590    0.0000 C   0  0
   26.2570   -8.1460    0.0000 C   0  0  1  0  0  0
   26.2570   -7.3210    0.0000 C   0  0
   27.6860   -8.1460    0.0000 O   0  0
   25.5430   -6.9090    0.0000 O   0  0
   25.5430   -8.5590    0.0000 O   0  0
   22.6850   -4.4340    0.0000 C   0  0
   23.4000   -4.8460    0.0000 C   0  0
   23.4000   -5.6710    0.0000 C   0  0
   22.6850   -6.0840    0.0000 C   0  0
   21.9710   -5.6710    0.0000 C   0  0
   21.2560   -6.0840    0.0000 C   0  0
   20.5420   -5.6710    0.0000 C   0  0
   20.5420   -4.8460    0.0000 C   0  0
   19.8270   -4.4340    0.0000 C   0  0
   19.8270   -3.6090    0.0000 C   0  0
   20.5420   -3.1960    0.0000 C   0  0
   20.5420   -2.3710    0.0000 C   0  0
   21.2560   -1.9590    0.0000 C   0  0
   21.9710   -2.3710    0.0000 C   0  0
   22.6850   -1.9590    0.0000 C   0  0
   23.4000   -2.3710    0.0000 C   0  0
   23.4000   -3.1960    0.0000 C   0  0
   24.1140   -3.6090    0.0000 C   0  0
   24.1140   -4.4340    0.0000 C   0  0
   24.8280   -4.8460    0.0000 C   0  0
   24.8280   -5.6710    0.0000 C   0  0
   25.5430   -6.0840    0.0000 C   0  0
   26.2570   -5.6710    0.0000 O   0  0
   21.2560  -11.0340    0.0000 C   0  0
   20.5420  -10.6210    0.0000 C   0  0
   19.8270  -11.0340    0.0000 C   0  0
   19.1130  -10.6210    0.0000 C   0  0
   18.3980  -11.0340    0.0000 C   0  0
   17.6840  -10.6210    0.0000 C   0  0
   17.6840   -9.7960    0.0000 C   0  0
   18.3980   -9.3840    0.0000 C   0  0
   18.3980   -8.5590    0.0000 C   0  0
   19.1130   -8.1460    0.0000 C   0  0
   19.8270   -8.5590    0.0000 C   0  0
   20.5420   -8.1460    0.0000 C   0  0
   21.2560   -8.5590    0.0000 C   0  0
   21.9710   -8.1460    0.0000 C   0  0
   22.6850   -8.5590    0.0000 C   0  0
   23.4000   -8.1460    0.0000 C   0  0
   24.1140   -8.5590    0.0000 C   0  0
   24.8280   -8.1460    0.0000 C   0  0
   24.8280   -7.3210    0.0000 O   0  0
   31.2590   -6.9090    0.0000 C   0  0
   30.5440   -7.3210    0.0000 C   0  0
   29.8300   -6.9090    0.0000 C   0  0
   29.8300   -6.0840    0.0000 C   0  0
   30.5440   -5.6710    0.0000 C   0  0
   30.5440   -4.8460    0.0000 C   0  0
   31.2590   -4.4340    0.0000 C   0  0
   31.9730   -4.8460    0.0000 C   0  0
   32.6880   -4.4340    0.0000 C   0  0
   33.4020   -4.8460    0.0000 C   0  0
   33.4020   -5.6710    0.0000 C   0  0
   34.1170   -6.0840    0.0000 C   0  0
   34.1170   -6.9090    0.0000 C   0  0
   33.4020   -7.3210    0.0000 C   0  0
   33.4020   -8.1460    0.0000 C   0  0
   32.6880   -8.5590    0.0000 C   0  0
   31.9730   -8.1460    0.0000 C   0  0
   31.2590   -8.5590    0.0000 C   0  0
   30.5440   -8.1460    0.0000 C   0  0
   29.8300   -8.5590    0.0000 C   0  0
   29.1150   -8.1460    0.0000 C   0  0
   28.4010   -8.5590    0.0000 C   0  0
   28.4010   -9.3840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10546

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17154

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  1  0            999 V2000
   27.9510   -7.6920    0.0000 C   0  0
   27.9510   -6.8670    0.0000 C   0  0  1  0  0  0
   27.2360   -6.4540    0.0000 C   0  0
   27.2360   -8.1040    0.0000 O   0  0
   26.5220   -6.8670    0.0000 O   0  0
   28.6650   -6.4540    0.0000 O   0  0
   20.8060   -1.9170    0.0000 C   0  0
   20.8060   -2.7420    0.0000 C   0  0
   21.5210   -3.1540    0.0000 C   0  0
   21.5210   -3.9790    0.0000 C   0  0
   20.8060   -4.3920    0.0000 C   0  0
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   19.3770   -6.8670    0.0000 C   0  0
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   20.0920   -8.1040    0.0000 C   0  0
   20.8060   -7.6920    0.0000 C   0  0
   20.8060   -6.8670    0.0000 C   0  0
   21.5210   -6.4540    0.0000 C   0  0
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   22.9500   -6.4540    0.0000 C   0  0
   23.6640   -6.8670    0.0000 C   0  0
   24.3780   -6.4540    0.0000 C   0  0
   25.0930   -6.8670    0.0000 C   0  0
   25.8080   -6.4540    0.0000 C   0  0
   25.8080   -5.6290    0.0000 O   0  0
   37.2390   -1.5040    0.0000 C   0  0
   36.5240   -1.9170    0.0000 C   0  0
   36.5240   -2.7420    0.0000 C   0  0
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   36.5240   -5.2170    0.0000 C   0  0
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   35.8100   -6.4540    0.0000 C   0  0
   35.0960   -6.8670    0.0000 C   0  0
   34.3810   -6.4540    0.0000 C   0  0
   33.6670   -6.8670    0.0000 C   0  0
   32.9520   -6.4540    0.0000 C   0  0
   32.2380   -6.8670    0.0000 C   0  0
   31.5230   -6.4540    0.0000 C   0  0
   30.8090   -6.8670    0.0000 C   0  0
   30.0940   -6.4540    0.0000 C   0  0
   29.3800   -6.8670    0.0000 C   0  0
   29.3800   -7.6920    0.0000 O   0  0
   28.6650  -18.0040    0.0000 C   0  0
   27.9510  -17.5920    0.0000 C   0  0
   27.2360  -18.0040    0.0000 C   0  0
   26.5220  -17.5920    0.0000 C   0  0
   26.5220  -16.7670    0.0000 C   0  0
   25.8080  -16.3540    0.0000 C   0  0
   25.8080  -15.5290    0.0000 C   0  0
   26.5220  -15.1170    0.0000 C   0  0
   26.5220  -14.2920    0.0000 C   0  0
   27.2360  -13.8790    0.0000 C   0  0
   27.9510  -14.2920    0.0000 C   0  0
   28.6650  -13.8790    0.0000 C   0  0
   28.6650  -13.0540    0.0000 C   0  0
   27.9510  -12.6420    0.0000 C   0  0
   27.2360  -13.0540    0.0000 C   0  0
   26.5220  -12.6420    0.0000 C   0  0
   26.5220  -11.8170    0.0000 C   0  0
   25.8080  -11.4040    0.0000 C   0  0
   25.8080  -10.5790    0.0000 C   0  0
   26.5220  -10.1670    0.0000 C   0  0
   26.5220   -9.3420    0.0000 C   0  0
   27.2360   -8.9290    0.0000 C   0  0
   27.9510   -9.3420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10547

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17155

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   27.6500   -3.8610    0.0000 C   0  0
   26.9350   -3.4480    0.0000 C   0  0  1  0  0  0
   26.9350   -2.6240    0.0000 C   0  0
   28.3640   -3.4480    0.0000 O   0  0
   26.2210   -2.2110    0.0000 O   0  0
   26.2210   -3.8610    0.0000 O   0  0
   23.3630    0.2640    0.0000 C   0  0
   24.0770   -0.1480    0.0000 C   0  0
   24.0770   -0.9740    0.0000 C   0  0
   23.3630   -1.3860    0.0000 C   0  0
   22.6480   -0.9740    0.0000 C   0  0
   21.9340   -1.3860    0.0000 C   0  0
   21.2190   -0.9740    0.0000 C   0  0
   21.2190   -0.1480    0.0000 C   0  0
   20.5050    0.2640    0.0000 C   0  0
   20.5050    1.0890    0.0000 C   0  0
   21.2190    1.5020    0.0000 C   0  0
   21.2190    2.3260    0.0000 C   0  0
   21.9340    2.7390    0.0000 C   0  0
   22.6480    2.3260    0.0000 C   0  0
   23.3630    2.7390    0.0000 C   0  0
   24.0770    2.3260    0.0000 C   0  0
   24.0770    1.5020    0.0000 C   0  0
   24.7920    1.0890    0.0000 C   0  0
   24.7920    0.2640    0.0000 C   0  0
   25.5060   -0.1480    0.0000 C   0  0
   25.5060   -0.9740    0.0000 C   0  0
   26.2210   -1.3860    0.0000 C   0  0
   26.9350   -0.9740    0.0000 O   0  0
   21.2190   -7.5740    0.0000 C   0  0
   20.5050   -7.1610    0.0000 C   0  0
   19.7900   -7.5740    0.0000 C   0  0
   19.0760   -7.1610    0.0000 C   0  0
   19.0760   -6.3360    0.0000 C   0  0
   18.3620   -5.9240    0.0000 C   0  0
   18.3620   -5.0980    0.0000 C   0  0
   19.0760   -4.6860    0.0000 C   0  0
   19.0760   -3.8610    0.0000 C   0  0
   19.7900   -3.4480    0.0000 C   0  0
   20.5050   -3.8610    0.0000 C   0  0
   21.2190   -3.4480    0.0000 C   0  0
   21.9340   -3.8610    0.0000 C   0  0
   22.6480   -3.4480    0.0000 C   0  0
   23.3630   -3.8610    0.0000 C   0  0
   24.0770   -3.4480    0.0000 C   0  0
   24.7920   -3.8610    0.0000 C   0  0
   25.5060   -3.4480    0.0000 C   0  0
   25.5060   -2.6240    0.0000 O   0  0
   31.9360   -2.2110    0.0000 C   0  0
   31.2220   -2.6240    0.0000 C   0  0
   30.5080   -2.2110    0.0000 C   0  0
   30.5080   -1.3860    0.0000 C   0  0
   31.2220   -0.9740    0.0000 C   0  0
   31.2220   -0.1480    0.0000 C   0  0
   31.9360    0.2640    0.0000 C   0  0
   32.6510   -0.1480    0.0000 C   0  0
   33.3650    0.2640    0.0000 C   0  0
   34.0800   -0.1480    0.0000 C   0  0
   34.0800   -0.9740    0.0000 C   0  0
   34.7940   -1.3860    0.0000 C   0  0
   34.7940   -2.2110    0.0000 C   0  0
   34.0800   -2.6240    0.0000 C   0  0
   34.0800   -3.4480    0.0000 C   0  0
   33.3650   -3.8610    0.0000 C   0  0
   32.6510   -3.4480    0.0000 C   0  0
   31.9360   -3.8610    0.0000 C   0  0
   31.2220   -3.4480    0.0000 C   0  0
   30.5080   -3.8610    0.0000 C   0  0
   29.7930   -3.4480    0.0000 C   0  0
   29.0780   -3.8610    0.0000 C   0  0
   29.0780   -4.6860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10548

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17156

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  1  0            999 V2000
   28.6190   -7.6200    0.0000 C   0  0
   28.6190   -6.7940    0.0000 C   0  0  1  0  0  0
   27.9040   -6.3820    0.0000 C   0  0
   27.9040   -8.0320    0.0000 O   0  0
   27.1900   -6.7940    0.0000 O   0  0
   29.3330   -6.3820    0.0000 O   0  0
   21.4740   -1.8440    0.0000 C   0  0
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   22.1880   -3.0820    0.0000 C   0  0
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   21.4740   -4.3200    0.0000 C   0  0
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   22.9030   -6.7940    0.0000 C   0  0
   23.6170   -6.3820    0.0000 C   0  0
   24.3320   -6.7940    0.0000 C   0  0
   25.0460   -6.3820    0.0000 C   0  0
   25.7610   -6.7940    0.0000 C   0  0
   26.4750   -6.3820    0.0000 C   0  0
   26.4750   -5.5570    0.0000 O   0  0
   34.3340   -2.6700    0.0000 C   0  0
   35.0490   -3.0820    0.0000 C   0  0
   35.7630   -2.6700    0.0000 C   0  0
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   37.1920   -5.1440    0.0000 C   0  0
   36.4780   -5.5570    0.0000 C   0  0
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   35.7630   -6.7940    0.0000 C   0  0
   35.0490   -6.3820    0.0000 C   0  0
   34.3340   -6.7940    0.0000 C   0  0
   33.6200   -6.3820    0.0000 C   0  0
   32.9060   -6.7940    0.0000 C   0  0
   32.1910   -6.3820    0.0000 C   0  0
   31.4770   -6.7940    0.0000 C   0  0
   30.7620   -6.3820    0.0000 C   0  0
   30.0480   -6.7940    0.0000 C   0  0
   30.0480   -7.6200    0.0000 O   0  0
   29.3330  -17.9320    0.0000 C   0  0
   28.6190  -17.5200    0.0000 C   0  0
   27.9040  -17.9320    0.0000 C   0  0
   27.1900  -17.5200    0.0000 C   0  0
   27.1900  -16.6940    0.0000 C   0  0
   26.4750  -16.2820    0.0000 C   0  0
   26.4750  -15.4570    0.0000 C   0  0
   27.1900  -15.0440    0.0000 C   0  0
   27.1900  -14.2200    0.0000 C   0  0
   27.9040  -13.8070    0.0000 C   0  0
   28.6190  -14.2200    0.0000 C   0  0
   29.3330  -13.8070    0.0000 C   0  0
   29.3330  -12.9820    0.0000 C   0  0
   28.6190  -12.5700    0.0000 C   0  0
   27.9040  -12.9820    0.0000 C   0  0
   27.1900  -12.5700    0.0000 C   0  0
   27.1900  -11.7440    0.0000 C   0  0
   26.4750  -11.3320    0.0000 C   0  0
   26.4750  -10.5070    0.0000 C   0  0
   27.1900  -10.0940    0.0000 C   0  0
   27.1900   -9.2700    0.0000 C   0  0
   27.9040   -8.8570    0.0000 C   0  0
   28.6190   -9.2700    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
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 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10549

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17157

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   30.0130   -3.2180    0.0000 C   0  0
   29.2980   -2.8050    0.0000 C   0  0  1  0  0  0
   28.5840   -3.2180    0.0000 C   0  0
   30.7270   -2.8050    0.0000 O   0  0
   27.8690   -2.8050    0.0000 O   0  0
   29.2980   -1.9800    0.0000 O   0  0
   21.4390    3.3820    0.0000 C   0  0
   22.1540    2.9700    0.0000 C   0  0
   22.8680    3.3820    0.0000 C   0  0
   23.5820    2.9700    0.0000 C   0  0
   23.5820    2.1450    0.0000 C   0  0
   24.2970    1.7320    0.0000 C   0  0
   24.2970    0.9070    0.0000 C   0  0
   23.5820    0.4950    0.0000 C   0  0
   23.5820   -0.3300    0.0000 C   0  0
   22.8680   -0.7430    0.0000 C   0  0
   22.1540   -0.3300    0.0000 C   0  0
   21.4390   -0.7430    0.0000 C   0  0
   21.4390   -1.5680    0.0000 C   0  0
   22.1540   -1.9800    0.0000 C   0  0
   22.1540   -2.8050    0.0000 C   0  0
   22.8680   -3.2180    0.0000 C   0  0
   23.5820   -2.8050    0.0000 C   0  0
   24.2970   -3.2180    0.0000 C   0  0
   25.0110   -2.8050    0.0000 C   0  0
   25.7260   -3.2180    0.0000 C   0  0
   26.4400   -2.8050    0.0000 C   0  0
   27.1550   -3.2180    0.0000 C   0  0
   27.1550   -4.0430    0.0000 O   0  0
   30.0130    1.7320    0.0000 C   0  0
   30.0130    0.9070    0.0000 C   0  0
   29.2980    0.4950    0.0000 C   0  0
   28.5840    0.9070    0.0000 C   0  0
   27.8690    0.4950    0.0000 C   0  0
   27.1550    0.9070    0.0000 C   0  0
   27.1550    1.7320    0.0000 C   0  0
   27.8690    2.1450    0.0000 C   0  0
   27.8690    2.9700    0.0000 C   0  0
   28.5840    3.3820    0.0000 C   0  0
   29.2980    2.9700    0.0000 C   0  0
   30.0130    3.3820    0.0000 C   0  0
   30.7270    2.9700    0.0000 C   0  0
   30.7270    2.1450    0.0000 C   0  0
   31.4420    1.7320    0.0000 C   0  0
   31.4420    0.9070    0.0000 C   0  0
   30.7270    0.4950    0.0000 C   0  0
   30.7270   -0.3300    0.0000 C   0  0
   30.0130   -0.7430    0.0000 C   0  0
   30.0130   -1.5680    0.0000 C   0  0
   30.7270   -1.9800    0.0000 O   0  0
   34.3000   -1.5680    0.0000 C   0  0
   33.5850   -1.9800    0.0000 C   0  0
   32.8700   -1.5680    0.0000 C   0  0
   32.8700   -0.7430    0.0000 C   0  0
   33.5850   -0.3300    0.0000 C   0  0
   33.5850    0.4950    0.0000 C   0  0
   34.3000    0.9070    0.0000 C   0  0
   35.0140    0.4950    0.0000 C   0  0
   35.7280    0.9070    0.0000 C   0  0
   36.4430    0.4950    0.0000 C   0  0
   36.4430   -0.3300    0.0000 C   0  0
   37.1570   -0.7430    0.0000 C   0  0
   37.1570   -1.5680    0.0000 C   0  0
   36.4430   -1.9800    0.0000 C   0  0
   36.4430   -2.8050    0.0000 C   0  0
   35.7280   -3.2180    0.0000 C   0  0
   35.0140   -2.8050    0.0000 C   0  0
   34.3000   -3.2180    0.0000 C   0  0
   33.5850   -2.8050    0.0000 C   0  0
   32.8700   -3.2180    0.0000 C   0  0
   32.1560   -2.8050    0.0000 C   0  0
   31.4420   -3.2180    0.0000 C   0  0
   31.4420   -4.0430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 72  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10550

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17158

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 73 72  0  0  1  0            999 V2000
   28.1820   -9.3940    0.0000 C   0  0
   27.4680   -9.8060    0.0000 C   0  0  1  0  0  0
   26.7530   -9.3940    0.0000 C   0  0
   28.8970   -9.8060    0.0000 O   0  0
   26.0390   -9.8060    0.0000 O   0  0
   27.4680  -10.6310    0.0000 O   0  0
   21.0380  -15.9940    0.0000 C   0  0
   20.3230  -15.5810    0.0000 C   0  0
   19.6090  -15.9940    0.0000 C   0  0
   18.8940  -15.5810    0.0000 C   0  0
   18.8940  -14.7560    0.0000 C   0  0
   18.1800  -14.3440    0.0000 C   0  0
   18.1800  -13.5190    0.0000 C   0  0
   18.8940  -13.1060    0.0000 C   0  0
   19.6090  -13.5190    0.0000 C   0  0
   20.3230  -13.1060    0.0000 C   0  0
   20.3230  -12.2810    0.0000 C   0  0
   19.6090  -11.8690    0.0000 C   0  0
   19.6090  -11.0440    0.0000 C   0  0
   20.3230  -10.6310    0.0000 C   0  0
   20.3230   -9.8060    0.0000 C   0  0
   21.0380   -9.3940    0.0000 C   0  0
   21.7520   -9.8060    0.0000 C   0  0
   22.4660   -9.3940    0.0000 C   0  0
   23.1810   -9.8060    0.0000 C   0  0
   23.8950   -9.3940    0.0000 C   0  0
   24.6100   -9.8060    0.0000 C   0  0
   25.3240   -9.3940    0.0000 C   0  0
   25.3240   -8.5690    0.0000 O   0  0
   27.4680  -20.5310    0.0000 C   0  0
   27.4680  -19.7060    0.0000 C   0  0
   26.7530  -19.2940    0.0000 C   0  0
   26.7530  -18.4690    0.0000 C   0  0
   26.0390  -18.0560    0.0000 C   0  0
   26.0390  -17.2310    0.0000 C   0  0
   26.7530  -16.8190    0.0000 C   0  0
   27.4680  -17.2310    0.0000 C   0  0
   28.1820  -16.8190    0.0000 C   0  0
   28.1820  -15.9940    0.0000 C   0  0
   27.4680  -15.5810    0.0000 C   0  0
   26.7530  -15.9940    0.0000 C   0  0
   26.0390  -15.5810    0.0000 C   0  0
   26.0390  -14.7560    0.0000 C   0  0
   25.3240  -14.3440    0.0000 C   0  0
   25.3240  -13.5190    0.0000 C   0  0
   26.0390  -13.1060    0.0000 C   0  0
   26.0390  -12.2810    0.0000 C   0  0
   26.7530  -11.8690    0.0000 C   0  0
   26.7530  -11.0440    0.0000 C   0  0
   26.0390  -10.6310    0.0000 O   0  0
   30.3260   -4.8560    0.0000 C   0  0
   31.0400   -4.4440    0.0000 C   0  0
   31.0400   -3.6190    0.0000 C   0  0
   31.7550   -3.2060    0.0000 C   0  0
   32.4690   -3.6190    0.0000 C   0  0
   33.1840   -3.2060    0.0000 C   0  0
   33.8980   -3.6190    0.0000 C   0  0
   33.8980   -4.4440    0.0000 C   0  0
   34.6120   -4.8560    0.0000 C   0  0
   34.6120   -5.6810    0.0000 C   0  0
   33.8980   -6.0940    0.0000 C   0  0
   33.1840   -5.6810    0.0000 C   0  0
   32.4690   -6.0940    0.0000 C   0  0
   32.4690   -6.9190    0.0000 C   0  0
   33.1840   -7.3310    0.0000 C   0  0
   33.1840   -8.1560    0.0000 C   0  0
   32.4690   -8.5690    0.0000 C   0  0
   32.4690   -9.3940    0.0000 C   0  0
   31.7550   -9.8060    0.0000 C   0  0
   31.0400   -9.3940    0.0000 C   0  0
   30.3260   -9.8060    0.0000 C   0  0
   29.6110   -9.3940    0.0000 C   0  0
   29.6110   -8.5690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 72  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10551

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17159

> <Molecular_Formula>
C67H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.75199

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   29.7970   -4.2240    0.0000 C   0  0
   29.0820   -3.8110    0.0000 C   0  0  1  0  0  0
   28.3680   -4.2240    0.0000 C   0  0
   30.5110   -3.8110    0.0000 O   0  0
   27.6530   -3.8110    0.0000 O   0  0
   29.0820   -2.9860    0.0000 O   0  0
   21.2230    2.3760    0.0000 C   0  0
   21.9370    1.9640    0.0000 C   0  0
   22.6520    2.3760    0.0000 C   0  0
   23.3660    1.9640    0.0000 C   0  0
   23.3660    1.1390    0.0000 C   0  0
   24.0810    0.7260    0.0000 C   0  0
   24.0810   -0.0990    0.0000 C   0  0
   23.3660   -0.5110    0.0000 C   0  0
   23.3660   -1.3360    0.0000 C   0  0
   22.6520   -1.7490    0.0000 C   0  0
   21.9370   -1.3360    0.0000 C   0  0
   21.2230   -1.7490    0.0000 C   0  0
   21.2230   -2.5740    0.0000 C   0  0
   21.9370   -2.9860    0.0000 C   0  0
   21.9370   -3.8110    0.0000 C   0  0
   22.6520   -4.2240    0.0000 C   0  0
   23.3660   -3.8110    0.0000 C   0  0
   24.0810   -4.2240    0.0000 C   0  0
   24.7950   -3.8110    0.0000 C   0  0
   25.5100   -4.2240    0.0000 C   0  0
   26.2240   -3.8110    0.0000 C   0  0
   26.9390   -4.2240    0.0000 C   0  0
   26.9390   -5.0490    0.0000 O   0  0
   29.0820   -0.5110    0.0000 C   0  0
   29.0820   -1.3360    0.0000 C   0  0
   28.3680   -1.7490    0.0000 C   0  0
   27.6530   -1.3360    0.0000 C   0  0
   27.6530   -0.5110    0.0000 C   0  0
   26.9390   -0.0990    0.0000 C   0  0
   26.9390    0.7260    0.0000 C   0  0
   27.6530    1.1390    0.0000 C   0  0
   27.6530    1.9640    0.0000 C   0  0
   28.3680    2.3760    0.0000 C   0  0
   29.0820    1.9640    0.0000 C   0  0
   29.7970    2.3760    0.0000 C   0  0
   30.5110    1.9640    0.0000 C   0  0
   30.5110    1.1390    0.0000 C   0  0
   31.2260    0.7260    0.0000 C   0  0
   31.2260   -0.0990    0.0000 C   0  0
   30.5110   -0.5110    0.0000 C   0  0
   30.5110   -1.3360    0.0000 C   0  0
   29.7970   -1.7490    0.0000 C   0  0
   29.7970   -2.5740    0.0000 C   0  0
   30.5110   -2.9860    0.0000 O   0  0
   34.0830   -2.5740    0.0000 C   0  0
   33.3690   -2.9860    0.0000 C   0  0
   32.6540   -2.5740    0.0000 C   0  0
   32.6540   -1.7490    0.0000 C   0  0
   33.3690   -1.3360    0.0000 C   0  0
   33.3690   -0.5110    0.0000 C   0  0
   34.0830   -0.0990    0.0000 C   0  0
   34.7980   -0.5110    0.0000 C   0  0
   35.5120   -0.0990    0.0000 C   0  0
   36.2270   -0.5110    0.0000 C   0  0
   36.2270   -1.3360    0.0000 C   0  0
   36.9410   -1.7490    0.0000 C   0  0
   36.9410   -2.5740    0.0000 C   0  0
   36.2270   -2.9860    0.0000 C   0  0
   36.2270   -3.8110    0.0000 C   0  0
   35.5120   -4.2240    0.0000 C   0  0
   34.7980   -3.8110    0.0000 C   0  0
   34.0830   -4.2240    0.0000 C   0  0
   33.3690   -3.8110    0.0000 C   0  0
   32.6540   -4.2240    0.0000 C   0  0
   31.9400   -3.8110    0.0000 C   0  0
   31.2260   -4.2240    0.0000 C   0  0
   31.2260   -5.0490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 72  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10552

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17160

> <Molecular_Formula>
C67H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.75199

$$$$

  SciTegic01210910592D

 73 72  0  0  1  0            999 V2000
   27.0450  -10.7060    0.0000 C   0  0
   26.3300  -11.1190    0.0000 C   0  0  1  0  0  0
   25.6160  -10.7060    0.0000 C   0  0
   27.7590  -11.1190    0.0000 O   0  0
   24.9010  -11.1190    0.0000 O   0  0
   26.3300  -11.9440    0.0000 O   0  0
   19.9000  -17.3060    0.0000 C   0  0
   19.1860  -16.8940    0.0000 C   0  0
   18.4710  -17.3060    0.0000 C   0  0
   17.7570  -16.8940    0.0000 C   0  0
   17.7570  -16.0690    0.0000 C   0  0
   17.0420  -15.6560    0.0000 C   0  0
   17.0420  -14.8310    0.0000 C   0  0
   17.7570  -14.4190    0.0000 C   0  0
   18.4710  -14.8310    0.0000 C   0  0
   19.1860  -14.4190    0.0000 C   0  0
   19.1860  -13.5940    0.0000 C   0  0
   18.4710  -13.1810    0.0000 C   0  0
   18.4710  -12.3560    0.0000 C   0  0
   19.1860  -11.9440    0.0000 C   0  0
   19.1860  -11.1190    0.0000 C   0  0
   19.9000  -10.7060    0.0000 C   0  0
   20.6150  -11.1190    0.0000 C   0  0
   21.3290  -10.7060    0.0000 C   0  0
   22.0440  -11.1190    0.0000 C   0  0
   22.7580  -10.7060    0.0000 C   0  0
   23.4720  -11.1190    0.0000 C   0  0
   24.1870  -10.7060    0.0000 C   0  0
   24.1870   -9.8810    0.0000 O   0  0
   24.9010  -21.8440    0.0000 C   0  0
   24.9010  -21.0190    0.0000 C   0  0
   24.1870  -20.6060    0.0000 C   0  0
   24.1870  -19.7810    0.0000 C   0  0
   24.9010  -19.3690    0.0000 C   0  0
   24.9010  -18.5440    0.0000 C   0  0
   25.6160  -18.1310    0.0000 C   0  0
   26.3300  -18.5440    0.0000 C   0  0
   27.0450  -18.1310    0.0000 C   0  0
   27.0450  -17.3060    0.0000 C   0  0
   26.3300  -16.8940    0.0000 C   0  0
   25.6160  -17.3060    0.0000 C   0  0
   24.9010  -16.8940    0.0000 C   0  0
   24.9010  -16.0690    0.0000 C   0  0
   24.1870  -15.6560    0.0000 C   0  0
   24.1870  -14.8310    0.0000 C   0  0
   24.9010  -14.4190    0.0000 C   0  0
   24.9010  -13.5940    0.0000 C   0  0
   25.6160  -13.1810    0.0000 C   0  0
   25.6160  -12.3560    0.0000 C   0  0
   24.9010  -11.9440    0.0000 O   0  0
   29.1880   -6.1690    0.0000 C   0  0
   29.9030   -5.7560    0.0000 C   0  0
   29.9030   -4.9310    0.0000 C   0  0
   30.6170   -4.5190    0.0000 C   0  0
   31.3320   -4.9310    0.0000 C   0  0
   32.0460   -4.5190    0.0000 C   0  0
   32.7610   -4.9310    0.0000 C   0  0
   32.7610   -5.7560    0.0000 C   0  0
   33.4750   -6.1690    0.0000 C   0  0
   33.4750   -6.9940    0.0000 C   0  0
   32.7610   -7.4060    0.0000 C   0  0
   32.0460   -6.9940    0.0000 C   0  0
   31.3320   -7.4060    0.0000 C   0  0
   31.3320   -8.2310    0.0000 C   0  0
   32.0460   -8.6440    0.0000 C   0  0
   32.0460   -9.4690    0.0000 C   0  0
   31.3320   -9.8810    0.0000 C   0  0
   31.3320  -10.7060    0.0000 C   0  0
   30.6170  -11.1190    0.0000 C   0  0
   29.9030  -10.7060    0.0000 C   0  0
   29.1880  -11.1190    0.0000 C   0  0
   28.4740  -10.7060    0.0000 C   0  0
   28.4740   -9.8810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 72  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Source_Id>
HMDB10553

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17161

> <Molecular_Formula>
C67H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.73634

$$$$

  SciTegic01210910592D

 75 74  0  0  1  0            999 V2000
   27.7350   -7.5960    0.0000 C   0  0
   27.7350   -6.7710    0.0000 C   0  0  1  0  0  0
   27.0200   -6.3590    0.0000 C   0  0
   27.0200   -8.0090    0.0000 O   0  0
   26.3060   -6.7710    0.0000 O   0  0
   28.4490   -6.3590    0.0000 O   0  0
   20.5900   -1.8210    0.0000 C   0  0
   20.5900   -2.6460    0.0000 C   0  0
   21.3050   -3.0590    0.0000 C   0  0
   21.3050   -3.8840    0.0000 C   0  0
   20.5900   -4.2960    0.0000 C   0  0
   20.5900   -5.1210    0.0000 C   0  0
   19.8760   -5.5340    0.0000 C   0  0
   19.1610   -5.1210    0.0000 C   0  0
   18.4470   -5.5340    0.0000 C   0  0
   18.4470   -6.3590    0.0000 C   0  0
   19.1610   -6.7710    0.0000 C   0  0
   19.1610   -7.5960    0.0000 C   0  0
   19.8760   -8.0090    0.0000 C   0  0
   20.5900   -7.5960    0.0000 C   0  0
   20.5900   -6.7710    0.0000 C   0  0
   21.3050   -6.3590    0.0000 C   0  0
   22.0190   -6.7710    0.0000 C   0  0
   22.7340   -6.3590    0.0000 C   0  0
   23.4480   -6.7710    0.0000 C   0  0
   24.1630   -6.3590    0.0000 C   0  0
   24.8770   -6.7710    0.0000 C   0  0
   25.5920   -6.3590    0.0000 C   0  0
   25.5920   -5.5340    0.0000 O   0  0
   32.0220   -5.1210    0.0000 C   0  0
   31.3070   -5.5340    0.0000 C   0  0
   30.5930   -5.1210    0.0000 C   0  0
   30.5930   -4.2960    0.0000 C   0  0
   31.3070   -3.8840    0.0000 C   0  0
   31.3070   -3.0590    0.0000 C   0  0
   32.0220   -2.6460    0.0000 C   0  0
   32.7360   -3.0590    0.0000 C   0  0
   33.4510   -2.6460    0.0000 C   0  0
   34.1650   -3.0590    0.0000 C   0  0
   34.1650   -3.8840    0.0000 C   0  0
   34.8800   -4.2960    0.0000 C   0  0
   34.8800   -5.1210    0.0000 C   0  0
   34.1650   -5.5340    0.0000 C   0  0
   34.1650   -6.3590    0.0000 C   0  0
   33.4510   -6.7710    0.0000 C   0  0
   32.7360   -6.3590    0.0000 C   0  0
   32.0220   -6.7710    0.0000 C   0  0
   31.3070   -6.3590    0.0000 C   0  0
   30.5930   -6.7710    0.0000 C   0  0
   29.8780   -6.3590    0.0000 C   0  0
   29.1640   -6.7710    0.0000 C   0  0
   29.1640   -7.5960    0.0000 O   0  0
   28.4490  -17.9090    0.0000 C   0  0
   27.7350  -17.4960    0.0000 C   0  0
   27.0200  -17.9090    0.0000 C   0  0
   26.3060  -17.4960    0.0000 C   0  0
   26.3060  -16.6710    0.0000 C   0  0
   25.5920  -16.2590    0.0000 C   0  0
   25.5920  -15.4340    0.0000 C   0  0
   26.3060  -15.0210    0.0000 C   0  0
   26.3060  -14.1960    0.0000 C   0  0
   27.0200  -13.7840    0.0000 C   0  0
   27.7350  -14.1960    0.0000 C   0  0
   28.4490  -13.7840    0.0000 C   0  0
   28.4490  -12.9590    0.0000 C   0  0
   27.7350  -12.5460    0.0000 C   0  0
   27.0200  -12.9590    0.0000 C   0  0
   26.3060  -12.5460    0.0000 C   0  0
   26.3060  -11.7210    0.0000 C   0  0
   25.5920  -11.3090    0.0000 C   0  0
   25.5920  -10.4840    0.0000 C   0  0
   26.3060  -10.0710    0.0000 C   0  0
   26.3060   -9.2460    0.0000 C   0  0
   27.0200   -8.8340    0.0000 C   0  0
   27.7350   -9.2460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4 74  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
M  END
> <Synonyms>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
LMGL03012609

> <Source_Id>
HMDB10554
LMGL03012609

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17162

> <Molecular_Formula>
C69H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   29.8510  -12.6640    0.0000 C   0  0
   29.1360  -13.0760    0.0000 C   0  0  1  0  0  0
   29.1360  -13.9010    0.0000 C   0  0
   30.5650  -13.0760    0.0000 O   0  0
   28.4220  -14.3140    0.0000 O   0  0
   28.4220  -12.6640    0.0000 O   0  0
   24.1350  -21.7390    0.0000 C   0  0
   24.8490  -21.3260    0.0000 C   0  0
   24.8490  -20.5010    0.0000 C   0  0
   25.5640  -20.0890    0.0000 C   0  0
   26.2780  -20.5010    0.0000 C   0  0
   26.9930  -20.0890    0.0000 C   0  0
   27.7070  -20.5010    0.0000 C   0  0
   27.7070  -21.3260    0.0000 C   0  0
   28.4220  -21.7390    0.0000 C   0  0
   29.1360  -21.3260    0.0000 C   0  0
   29.1360  -20.5010    0.0000 C   0  0
   29.8510  -20.0890    0.0000 C   0  0
   29.8510  -19.2640    0.0000 C   0  0
   29.1360  -18.8510    0.0000 C   0  0
   28.4220  -19.2640    0.0000 C   0  0
   27.7070  -18.8510    0.0000 C   0  0
   27.7070  -18.0260    0.0000 C   0  0
   26.9930  -17.6140    0.0000 C   0  0
   26.9930  -16.7890    0.0000 C   0  0
   27.7070  -16.3760    0.0000 C   0  0
   27.7070  -15.5510    0.0000 C   0  0
   28.4220  -15.1390    0.0000 C   0  0
   29.1360  -15.5510    0.0000 O   0  0
   19.1340   -8.9510    0.0000 C   0  0
   19.8480   -9.3640    0.0000 C   0  0
   19.8480  -10.1890    0.0000 C   0  0
   20.5620  -10.6010    0.0000 C   0  0
   20.5620  -11.4260    0.0000 C   0  0
   21.2770  -11.8390    0.0000 C   0  0
   21.2770  -12.6640    0.0000 C   0  0
   21.9910  -13.0760    0.0000 C   0  0
   22.7060  -12.6640    0.0000 C   0  0
   23.4200  -13.0760    0.0000 C   0  0
   24.1350  -12.6640    0.0000 C   0  0
   24.8490  -13.0760    0.0000 C   0  0
   25.5640  -12.6640    0.0000 C   0  0
   26.2780  -13.0760    0.0000 C   0  0
   26.9930  -12.6640    0.0000 C   0  0
   27.7070  -13.0760    0.0000 C   0  0
   27.7070  -13.9010    0.0000 O   0  0
   38.4240   -6.8890    0.0000 C   0  0
   38.4240   -7.7140    0.0000 C   0  0
   39.1390   -8.1260    0.0000 C   0  0
   39.1390   -8.9510    0.0000 C   0  0
   38.4240   -9.3640    0.0000 C   0  0
   38.4240  -10.1890    0.0000 C   0  0
   37.7100  -10.6010    0.0000 C   0  0
   36.9950  -10.1890    0.0000 C   0  0
   36.9950   -9.3640    0.0000 C   0  0
   36.2810   -8.9510    0.0000 C   0  0
   35.5660   -9.3640    0.0000 C   0  0
   34.8520   -8.9510    0.0000 C   0  0
   34.1370   -9.3640    0.0000 C   0  0
   34.1370  -10.1890    0.0000 C   0  0
   34.8520  -10.6010    0.0000 C   0  0
   34.8520  -11.4260    0.0000 C   0  0
   34.1370  -11.8390    0.0000 C   0  0
   34.1370  -12.6640    0.0000 C   0  0
   33.4230  -13.0760    0.0000 C   0  0
   32.7080  -12.6640    0.0000 C   0  0
   31.9940  -13.0760    0.0000 C   0  0
   31.2800  -12.6640    0.0000 C   0  0
   31.2800  -11.8390    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 68  1  0
  5 28  1  0
  6 45  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10555

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17163

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   40.8250  -14.0290    0.0000 C   0  0
   40.1100  -14.4420    0.0000 C   0  0  1  0  0  0
   40.1100  -15.2670    0.0000 C   0  0
   41.5390  -14.4420    0.0000 O   0  0
   39.3960  -15.6790    0.0000 O   0  0
   39.3960  -14.0290    0.0000 O   0  0
   40.8250  -25.5790    0.0000 C   0  0
   40.1100  -25.1670    0.0000 C   0  0
   39.3960  -25.5790    0.0000 C   0  0
   38.6810  -25.1670    0.0000 C   0  0
   38.6810  -24.3420    0.0000 C   0  0
   37.9670  -23.9290    0.0000 C   0  0
   37.9670  -23.1040    0.0000 C   0  0
   38.6810  -22.6920    0.0000 C   0  0
   39.3960  -23.1040    0.0000 C   0  0
   40.1100  -22.6920    0.0000 C   0  0
   40.1100  -21.8670    0.0000 C   0  0
   40.8250  -21.4540    0.0000 C   0  0
   40.8250  -20.6290    0.0000 C   0  0
   40.1100  -20.2170    0.0000 C   0  0
   39.3960  -20.6290    0.0000 C   0  0
   38.6810  -20.2170    0.0000 C   0  0
   38.6810  -19.3920    0.0000 C   0  0
   37.9670  -18.9790    0.0000 C   0  0
   37.9670  -18.1540    0.0000 C   0  0
   38.6810  -17.7420    0.0000 C   0  0
   38.6810  -16.9170    0.0000 C   0  0
   39.3960  -16.5040    0.0000 C   0  0
   40.1100  -16.9170    0.0000 O   0  0
   26.5350  -14.0290    0.0000 C   0  0
   27.2500  -14.4420    0.0000 C   0  0
   27.9640  -14.0290    0.0000 C   0  0
   28.6790  -14.4420    0.0000 C   0  0
   29.3930  -14.0290    0.0000 C   0  0
   30.1080  -14.4420    0.0000 C   0  0
   30.8220  -14.0290    0.0000 C   0  0
   31.5370  -14.4420    0.0000 C   0  0
   32.2510  -14.0290    0.0000 C   0  0
   32.9660  -14.4420    0.0000 C   0  0
   33.6800  -14.0290    0.0000 C   0  0
   34.3940  -14.4420    0.0000 C   0  0
   35.1090  -14.0290    0.0000 C   0  0
   35.8230  -14.4420    0.0000 C   0  0
   36.5380  -14.0290    0.0000 C   0  0
   37.2520  -14.4420    0.0000 C   0  0
   37.9670  -14.0290    0.0000 C   0  0
   38.6810  -14.4420    0.0000 C   0  0
   38.6810  -15.2670    0.0000 O   0  0
   49.3980   -8.2540    0.0000 C   0  0
   49.3980   -9.0790    0.0000 C   0  0
   50.1130   -9.4920    0.0000 C   0  0
   50.1130  -10.3170    0.0000 C   0  0
   49.3980  -10.7290    0.0000 C   0  0
   49.3980  -11.5540    0.0000 C   0  0
   48.6840  -11.9670    0.0000 C   0  0
   47.9690  -11.5540    0.0000 C   0  0
   47.9690  -10.7290    0.0000 C   0  0
   47.2550  -10.3170    0.0000 C   0  0
   46.5400  -10.7290    0.0000 C   0  0
   45.8260  -10.3170    0.0000 C   0  0
   45.1120  -10.7290    0.0000 C   0  0
   45.1120  -11.5540    0.0000 C   0  0
   45.8260  -11.9670    0.0000 C   0  0
   45.8260  -12.7920    0.0000 C   0  0
   45.1120  -13.2040    0.0000 C   0  0
   45.1120  -14.0290    0.0000 C   0  0
   44.3970  -14.4420    0.0000 C   0  0
   43.6830  -14.0290    0.0000 C   0  0
   42.9680  -14.4420    0.0000 C   0  0
   42.2540  -14.0290    0.0000 C   0  0
   42.2540  -13.2040    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10556

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17164

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   31.5000  -10.0970    0.0000 C   0  0
   30.7850  -10.5100    0.0000 C   0  0  1  0  0  0
   30.7850  -11.3350    0.0000 C   0  0
   32.2140  -10.5100    0.0000 O   0  0
   30.0710  -11.7470    0.0000 O   0  0
   30.0710  -10.0970    0.0000 O   0  0
   33.6430  -15.4600    0.0000 C   0  0
   33.6430  -16.2850    0.0000 C   0  0
   34.3580  -16.6970    0.0000 C   0  0
   34.3580  -17.5220    0.0000 C   0  0
   33.6430  -17.9350    0.0000 C   0  0
   33.6430  -18.7600    0.0000 C   0  0
   32.9280  -19.1720    0.0000 C   0  0
   32.2140  -18.7600    0.0000 C   0  0
   31.5000  -19.1720    0.0000 C   0  0
   30.7850  -18.7600    0.0000 C   0  0
   30.7850  -17.9350    0.0000 C   0  0
   31.5000  -17.5220    0.0000 C   0  0
   31.5000  -16.6970    0.0000 C   0  0
   30.7850  -16.2850    0.0000 C   0  0
   30.0710  -16.6970    0.0000 C   0  0
   29.3560  -16.2850    0.0000 C   0  0
   29.3560  -15.4600    0.0000 C   0  0
   28.6420  -15.0470    0.0000 C   0  0
   28.6420  -14.2220    0.0000 C   0  0
   29.3560  -13.8100    0.0000 C   0  0
   29.3560  -12.9850    0.0000 C   0  0
   30.0710  -12.5720    0.0000 C   0  0
   30.7850  -12.9850    0.0000 O   0  0
   24.3550   -5.1470    0.0000 C   0  0
   23.6400   -5.5600    0.0000 C   0  0
   23.6400   -6.3850    0.0000 C   0  0
   22.9260   -6.7970    0.0000 C   0  0
   22.9260   -7.6220    0.0000 C   0  0
   22.2120   -8.0350    0.0000 C   0  0
   22.2120   -8.8600    0.0000 C   0  0
   22.9260   -9.2720    0.0000 C   0  0
   22.9260  -10.0970    0.0000 C   0  0
   23.6400  -10.5100    0.0000 C   0  0
   24.3550  -10.0970    0.0000 C   0  0
   25.0690  -10.5100    0.0000 C   0  0
   25.7840  -10.0970    0.0000 C   0  0
   26.4980  -10.5100    0.0000 C   0  0
   27.2130  -10.0970    0.0000 C   0  0
   27.9270  -10.5100    0.0000 C   0  0
   28.6420  -10.0970    0.0000 C   0  0
   29.3560  -10.5100    0.0000 C   0  0
   29.3560  -11.3350    0.0000 O   0  0
   40.7880  -10.5100    0.0000 C   0  0
   40.0730  -10.0970    0.0000 C   0  0
   39.3590  -10.5100    0.0000 C   0  0
   38.6440  -10.0970    0.0000 C   0  0
   38.6440   -9.2720    0.0000 C   0  0
   37.9300   -8.8600    0.0000 C   0  0
   37.9300   -8.0350    0.0000 C   0  0
   38.6440   -7.6220    0.0000 C   0  0
   38.6440   -6.7970    0.0000 C   0  0
   37.9300   -6.3850    0.0000 C   0  0
   37.2150   -6.7970    0.0000 C   0  0
   36.5010   -6.3850    0.0000 C   0  0
   35.7860   -6.7970    0.0000 C   0  0
   35.7860   -7.6220    0.0000 C   0  0
   36.5010   -8.0350    0.0000 C   0  0
   36.5010   -8.8600    0.0000 C   0  0
   35.7860   -9.2720    0.0000 C   0  0
   35.7860  -10.0970    0.0000 C   0  0
   35.0720  -10.5100    0.0000 C   0  0
   34.3580  -10.0970    0.0000 C   0  0
   33.6430  -10.5100    0.0000 C   0  0
   32.9280  -10.0970    0.0000 C   0  0
   32.9280   -9.2720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10557

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17165

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   31.1800  -13.3340    0.0000 C   0  0
   30.4660  -13.7460    0.0000 C   0  0  1  0  0  0
   30.4660  -14.5720    0.0000 C   0  0
   31.8950  -13.7460    0.0000 O   0  0
   29.7510  -14.9840    0.0000 O   0  0
   29.7510  -13.3340    0.0000 O   0  0
   33.3240  -18.6960    0.0000 C   0  0
   33.3240  -19.5220    0.0000 C   0  0
   34.0380  -19.9340    0.0000 C   0  0
   34.0380  -20.7590    0.0000 C   0  0
   33.3240  -21.1720    0.0000 C   0  0
   33.3240  -21.9960    0.0000 C   0  0
   32.6090  -22.4090    0.0000 C   0  0
   31.8950  -21.9960    0.0000 C   0  0
   31.1800  -22.4090    0.0000 C   0  0
   30.4660  -21.9960    0.0000 C   0  0
   30.4660  -21.1720    0.0000 C   0  0
   31.1800  -20.7590    0.0000 C   0  0
   31.1800  -19.9340    0.0000 C   0  0
   30.4660  -19.5220    0.0000 C   0  0
   29.7510  -19.9340    0.0000 C   0  0
   29.0370  -19.5220    0.0000 C   0  0
   29.0370  -18.6960    0.0000 C   0  0
   28.3220  -18.2840    0.0000 C   0  0
   28.3220  -17.4590    0.0000 C   0  0
   29.0370  -17.0460    0.0000 C   0  0
   29.0370  -16.2210    0.0000 C   0  0
   29.7510  -15.8090    0.0000 C   0  0
   30.4660  -16.2210    0.0000 O   0  0
   20.4630   -9.6220    0.0000 C   0  0
   21.1780  -10.0340    0.0000 C   0  0
   21.8920   -9.6220    0.0000 C   0  0
   22.6070  -10.0340    0.0000 C   0  0
   22.6070  -10.8590    0.0000 C   0  0
   21.8920  -11.2720    0.0000 C   0  0
   21.8920  -12.0960    0.0000 C   0  0
   22.6070  -12.5090    0.0000 C   0  0
   22.6070  -13.3340    0.0000 C   0  0
   23.3210  -13.7460    0.0000 C   0  0
   24.0360  -13.3340    0.0000 C   0  0
   24.7500  -13.7460    0.0000 C   0  0
   25.4650  -13.3340    0.0000 C   0  0
   26.1790  -13.7460    0.0000 C   0  0
   26.8940  -13.3340    0.0000 C   0  0
   27.6080  -13.7460    0.0000 C   0  0
   28.3220  -13.3340    0.0000 C   0  0
   29.0370  -13.7460    0.0000 C   0  0
   29.0370  -14.5720    0.0000 O   0  0
   40.4680  -13.7460    0.0000 C   0  0
   39.7540  -13.3340    0.0000 C   0  0
   39.0400  -13.7460    0.0000 C   0  0
   38.3250  -13.3340    0.0000 C   0  0
   38.3250  -12.5090    0.0000 C   0  0
   37.6110  -12.0960    0.0000 C   0  0
   37.6110  -11.2720    0.0000 C   0  0
   38.3250  -10.8590    0.0000 C   0  0
   38.3250  -10.0340    0.0000 C   0  0
   37.6110   -9.6220    0.0000 C   0  0
   36.8960  -10.0340    0.0000 C   0  0
   36.1820   -9.6220    0.0000 C   0  0
   35.4670  -10.0340    0.0000 C   0  0
   35.4670  -10.8590    0.0000 C   0  0
   36.1820  -11.2720    0.0000 C   0  0
   36.1820  -12.0960    0.0000 C   0  0
   35.4670  -12.5090    0.0000 C   0  0
   35.4670  -13.3340    0.0000 C   0  0
   34.7530  -13.7460    0.0000 C   0  0
   34.0380  -13.3340    0.0000 C   0  0
   33.3240  -13.7460    0.0000 C   0  0
   32.6090  -13.3340    0.0000 C   0  0
   32.6090  -12.5090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 70  1  0
  5 28  1  0
  6 47  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10558

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17166

> <Molecular_Formula>
C65H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.72069

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   26.1610  -10.9490    0.0000 C   0  0
   25.4470  -11.3610    0.0000 C   0  0  1  0  0  0
   25.4470  -12.1860    0.0000 C   0  0
   26.8760  -11.3610    0.0000 O   0  0
   24.7320  -12.5990    0.0000 O   0  0
   24.7320  -10.9490    0.0000 O   0  0
   26.1610  -22.4990    0.0000 C   0  0
   25.4470  -22.0860    0.0000 C   0  0
   24.7320  -22.4990    0.0000 C   0  0
   24.0180  -22.0860    0.0000 C   0  0
   24.0180  -21.2610    0.0000 C   0  0
   23.3040  -20.8490    0.0000 C   0  0
   23.3040  -20.0240    0.0000 C   0  0
   24.0180  -19.6110    0.0000 C   0  0
   24.0180  -18.7860    0.0000 C   0  0
   24.7320  -18.3740    0.0000 C   0  0
   25.4470  -18.7860    0.0000 C   0  0
   26.1610  -18.3740    0.0000 C   0  0
   26.1610  -17.5490    0.0000 C   0  0
   25.4470  -17.1360    0.0000 C   0  0
   24.7320  -17.5490    0.0000 C   0  0
   24.0180  -17.1360    0.0000 C   0  0
   24.0180  -16.3110    0.0000 C   0  0
   23.3040  -15.8990    0.0000 C   0  0
   23.3040  -15.0740    0.0000 C   0  0
   24.0180  -14.6610    0.0000 C   0  0
   24.0180  -13.8360    0.0000 C   0  0
   24.7320  -13.4240    0.0000 C   0  0
   25.4470  -13.8360    0.0000 O   0  0
   19.0170  -10.9490    0.0000 C   0  0
   19.0170  -10.1240    0.0000 C   0  0
   18.3020   -9.7110    0.0000 C   0  0
   18.3020   -8.8860    0.0000 C   0  0
   17.5880   -8.4740    0.0000 C   0  0
   17.5880   -7.6490    0.0000 C   0  0
   18.3020   -7.2360    0.0000 C   0  0
   19.0170   -7.6490    0.0000 C   0  0
   19.7310   -7.2360    0.0000 C   0  0
   20.4460   -7.6490    0.0000 C   0  0
   20.4460   -8.4740    0.0000 C   0  0
   19.7310   -8.8860    0.0000 C   0  0
   19.7310   -9.7110    0.0000 C   0  0
   20.4460  -10.1240    0.0000 C   0  0
   20.4460  -10.9490    0.0000 C   0  0
   21.1600  -11.3610    0.0000 C   0  0
   21.8750  -10.9490    0.0000 C   0  0
   22.5890  -11.3610    0.0000 C   0  0
   23.3040  -10.9490    0.0000 C   0  0
   24.0180  -11.3610    0.0000 C   0  0
   24.0180  -12.1860    0.0000 O   0  0
   28.3050   -6.4110    0.0000 C   0  0
   29.0190   -5.9990    0.0000 C   0  0
   29.0190   -5.1740    0.0000 C   0  0
   29.7340   -4.7610    0.0000 C   0  0
   30.4480   -5.1740    0.0000 C   0  0
   31.1630   -4.7610    0.0000 C   0  0
   31.8770   -5.1740    0.0000 C   0  0
   31.8770   -5.9990    0.0000 C   0  0
   32.5920   -6.4110    0.0000 C   0  0
   32.5920   -7.2360    0.0000 C   0  0
   31.8770   -7.6490    0.0000 C   0  0
   31.1630   -7.2360    0.0000 C   0  0
   30.4480   -7.6490    0.0000 C   0  0
   30.4480   -8.4740    0.0000 C   0  0
   31.1630   -8.8860    0.0000 C   0  0
   31.1630   -9.7110    0.0000 C   0  0
   30.4480  -10.1240    0.0000 C   0  0
   30.4480  -10.9490    0.0000 C   0  0
   29.7340  -11.3610    0.0000 C   0  0
   29.0190  -10.9490    0.0000 C   0  0
   28.3050  -11.3610    0.0000 C   0  0
   27.5900  -10.9490    0.0000 C   0  0
   27.5900  -10.1240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 72  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10559

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17167

> <Molecular_Formula>
C67H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.73634

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   27.2630   -9.7860    0.0000 C   0  0
   26.5490  -10.1990    0.0000 C   0  0  1  0  0  0
   26.5490  -11.0240    0.0000 C   0  0
   27.9780  -10.1990    0.0000 O   0  0
   25.8340  -11.4360    0.0000 O   0  0
   25.8340   -9.7860    0.0000 O   0  0
   27.2630  -21.3360    0.0000 C   0  0
   26.5490  -20.9240    0.0000 C   0  0
   25.8340  -21.3360    0.0000 C   0  0
   25.1200  -20.9240    0.0000 C   0  0
   25.1200  -20.0990    0.0000 C   0  0
   24.4050  -19.6860    0.0000 C   0  0
   24.4050  -18.8610    0.0000 C   0  0
   25.1200  -18.4490    0.0000 C   0  0
   25.1200  -17.6240    0.0000 C   0  0
   25.8340  -17.2110    0.0000 C   0  0
   26.5490  -17.6240    0.0000 C   0  0
   27.2630  -17.2110    0.0000 C   0  0
   27.2630  -16.3860    0.0000 C   0  0
   26.5490  -15.9740    0.0000 C   0  0
   25.8340  -16.3860    0.0000 C   0  0
   25.1200  -15.9740    0.0000 C   0  0
   25.1200  -15.1490    0.0000 C   0  0
   24.4050  -14.7360    0.0000 C   0  0
   24.4050  -13.9110    0.0000 C   0  0
   25.1200  -13.4990    0.0000 C   0  0
   25.1200  -12.6740    0.0000 C   0  0
   25.8340  -12.2610    0.0000 C   0  0
   26.5490  -12.6740    0.0000 O   0  0
   18.6900   -9.7860    0.0000 C   0  0
   18.6900   -8.9610    0.0000 C   0  0
   17.9750   -8.5490    0.0000 C   0  0
   17.9750   -7.7240    0.0000 C   0  0
   18.6900   -7.3110    0.0000 C   0  0
   18.6900   -6.4860    0.0000 C   0  0
   19.4040   -6.0740    0.0000 C   0  0
   20.1180   -6.4860    0.0000 C   0  0
   20.8330   -6.0740    0.0000 C   0  0
   21.5480   -6.4860    0.0000 C   0  0
   21.5480   -7.3110    0.0000 C   0  0
   20.8330   -7.7240    0.0000 C   0  0
   20.8330   -8.5490    0.0000 C   0  0
   21.5480   -8.9610    0.0000 C   0  0
   21.5480   -9.7860    0.0000 C   0  0
   22.2620  -10.1990    0.0000 C   0  0
   22.9760   -9.7860    0.0000 C   0  0
   23.6910  -10.1990    0.0000 C   0  0
   24.4050   -9.7860    0.0000 C   0  0
   25.1200  -10.1990    0.0000 C   0  0
   25.1200  -11.0240    0.0000 O   0  0
   29.4070   -5.2490    0.0000 C   0  0
   30.1210   -4.8360    0.0000 C   0  0
   30.1210   -4.0110    0.0000 C   0  0
   30.8360   -3.5990    0.0000 C   0  0
   31.5500   -4.0110    0.0000 C   0  0
   32.2640   -3.5990    0.0000 C   0  0
   32.9790   -4.0110    0.0000 C   0  0
   32.9790   -4.8360    0.0000 C   0  0
   33.6940   -5.2490    0.0000 C   0  0
   33.6940   -6.0740    0.0000 C   0  0
   32.9790   -6.4860    0.0000 C   0  0
   32.2640   -6.0740    0.0000 C   0  0
   31.5500   -6.4860    0.0000 C   0  0
   31.5500   -7.3110    0.0000 C   0  0
   32.2640   -7.7240    0.0000 C   0  0
   32.2640   -8.5490    0.0000 C   0  0
   31.5500   -8.9610    0.0000 C   0  0
   31.5500   -9.7860    0.0000 C   0  0
   30.8360  -10.1990    0.0000 C   0  0
   30.1210   -9.7860    0.0000 C   0  0
   29.4070  -10.1990    0.0000 C   0  0
   28.6920   -9.7860    0.0000 C   0  0
   28.6920   -8.9610    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 72  1  0
  5 28  1  0
  6 49  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10560

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17168

> <Molecular_Formula>
C67H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.72069

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   27.3010  -10.1300    0.0000 C   0  0
   26.5870  -10.5430    0.0000 C   0  0  1  0  0  0
   26.5870  -11.3680    0.0000 C   0  0
   28.0160  -10.5430    0.0000 O   0  0
   25.8720  -11.7800    0.0000 O   0  0
   25.8720  -10.1300    0.0000 O   0  0
   27.3010  -21.6800    0.0000 C   0  0
   26.5870  -21.2680    0.0000 C   0  0
   25.8720  -21.6800    0.0000 C   0  0
   25.1580  -21.2680    0.0000 C   0  0
   25.1580  -20.4430    0.0000 C   0  0
   24.4430  -20.0300    0.0000 C   0  0
   24.4430  -19.2050    0.0000 C   0  0
   25.1580  -18.7930    0.0000 C   0  0
   25.1580  -17.9680    0.0000 C   0  0
   25.8720  -17.5550    0.0000 C   0  0
   26.5870  -17.9680    0.0000 C   0  0
   27.3010  -17.5550    0.0000 C   0  0
   27.3010  -16.7300    0.0000 C   0  0
   26.5870  -16.3180    0.0000 C   0  0
   25.8720  -16.7300    0.0000 C   0  0
   25.1580  -16.3180    0.0000 C   0  0
   25.1580  -15.4930    0.0000 C   0  0
   24.4430  -15.0800    0.0000 C   0  0
   24.4430  -14.2550    0.0000 C   0  0
   25.1580  -13.8430    0.0000 C   0  0
   25.1580  -13.0180    0.0000 C   0  0
   25.8720  -12.6050    0.0000 C   0  0
   26.5870  -13.0180    0.0000 O   0  0
   17.2980  -10.1300    0.0000 C   0  0
   17.2980   -9.3050    0.0000 C   0  0
   16.5840   -8.8930    0.0000 C   0  0
   16.5840   -8.0680    0.0000 C   0  0
   17.2980   -7.6550    0.0000 C   0  0
   17.2980   -6.8300    0.0000 C   0  0
   18.0130   -6.4180    0.0000 C   0  0
   18.7280   -6.8300    0.0000 C   0  0
   19.4420   -6.4180    0.0000 C   0  0
   20.1560   -6.8300    0.0000 C   0  0
   20.1560   -7.6550    0.0000 C   0  0
   19.4420   -8.0680    0.0000 C   0  0
   19.4420   -8.8930    0.0000 C   0  0
   20.1560   -9.3050    0.0000 C   0  0
   20.1560  -10.1300    0.0000 C   0  0
   20.8710  -10.5430    0.0000 C   0  0
   21.5850  -10.1300    0.0000 C   0  0
   22.3000  -10.5430    0.0000 C   0  0
   23.0140  -10.1300    0.0000 C   0  0
   23.7290  -10.5430    0.0000 C   0  0
   24.4430  -10.1300    0.0000 C   0  0
   25.1580  -10.5430    0.0000 C   0  0
   25.1580  -11.3680    0.0000 O   0  0
   29.4440   -5.5930    0.0000 C   0  0
   30.1590   -5.1800    0.0000 C   0  0
   30.1590   -4.3550    0.0000 C   0  0
   30.8740   -3.9430    0.0000 C   0  0
   31.5880   -4.3550    0.0000 C   0  0
   32.3020   -3.9430    0.0000 C   0  0
   33.0170   -4.3550    0.0000 C   0  0
   33.0170   -5.1800    0.0000 C   0  0
   33.7310   -5.5930    0.0000 C   0  0
   33.7310   -6.4180    0.0000 C   0  0
   33.0170   -6.8300    0.0000 C   0  0
   32.3020   -6.4180    0.0000 C   0  0
   31.5880   -6.8300    0.0000 C   0  0
   31.5880   -7.6550    0.0000 C   0  0
   32.3020   -8.0680    0.0000 C   0  0
   32.3020   -8.8930    0.0000 C   0  0
   31.5880   -9.3050    0.0000 C   0  0
   31.5880  -10.1300    0.0000 C   0  0
   30.8740  -10.5430    0.0000 C   0  0
   30.1590  -10.1300    0.0000 C   0  0
   29.4440  -10.5430    0.0000 C   0  0
   28.7300  -10.1300    0.0000 C   0  0
   28.7300   -9.3050    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 74  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Source_Id>
HMDB10561

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17169

> <Molecular_Formula>
C69H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.75199

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   26.4040   -8.7470    0.0000 C   0  0
   25.6900   -9.1590    0.0000 C   0  0  1  0  0  0
   24.9750   -8.7470    0.0000 C   0  0
   27.1190   -9.1590    0.0000 O   0  0
   24.2610   -9.1590    0.0000 O   0  0
   25.6900   -9.9840    0.0000 O   0  0
   19.9740   -9.1590    0.0000 C   0  0
   19.2590   -8.7470    0.0000 C   0  0
   18.5450   -9.1590    0.0000 C   0  0
   17.8300   -8.7470    0.0000 C   0  0
   17.8300   -7.9220    0.0000 C   0  0
   17.1160   -7.5090    0.0000 C   0  0
   17.1160   -6.6840    0.0000 C   0  0
   17.8300   -6.2720    0.0000 C   0  0
   17.8300   -5.4470    0.0000 C   0  0
   18.5450   -5.0340    0.0000 C   0  0
   19.2590   -5.4470    0.0000 C   0  0
   19.9740   -5.0340    0.0000 C   0  0
   20.6880   -5.4470    0.0000 C   0  0
   20.6880   -6.2720    0.0000 C   0  0
   19.9740   -6.6840    0.0000 C   0  0
   19.9740   -7.5090    0.0000 C   0  0
   20.6880   -7.9220    0.0000 C   0  0
   20.6880   -8.7470    0.0000 C   0  0
   21.4030   -9.1590    0.0000 C   0  0
   22.1170   -8.7470    0.0000 C   0  0
   22.8320   -9.1590    0.0000 C   0  0
   23.5460   -8.7470    0.0000 C   0  0
   23.5460   -7.9220    0.0000 O   0  0
   24.2610  -17.4090    0.0000 C   0  0
   24.2610  -16.5840    0.0000 C   0  0
   23.5460  -16.1720    0.0000 C   0  0
   23.5460  -15.3470    0.0000 C   0  0
   24.2610  -14.9340    0.0000 C   0  0
   24.2610  -14.1090    0.0000 C   0  0
   24.9750  -13.6970    0.0000 C   0  0
   25.6900  -14.1090    0.0000 C   0  0
   26.4040  -13.6970    0.0000 C   0  0
   27.1190  -14.1090    0.0000 C   0  0
   27.1190  -14.9340    0.0000 C   0  0
   27.8330  -15.3470    0.0000 C   0  0
   28.5480  -14.9340    0.0000 C   0  0
   28.5480  -14.1090    0.0000 C   0  0
   29.2620  -13.6970    0.0000 C   0  0
   29.2620  -12.8720    0.0000 C   0  0
   28.5480  -12.4590    0.0000 C   0  0
   27.8330  -12.8720    0.0000 C   0  0
   27.1190  -12.4590    0.0000 C   0  0
   27.1190  -11.6340    0.0000 C   0  0
   26.4040  -11.2220    0.0000 C   0  0
   26.4040  -10.3970    0.0000 C   0  0
   27.1190   -9.9840    0.0000 O   0  0
   28.5480   -4.2090    0.0000 C   0  0
   29.2620   -3.7970    0.0000 C   0  0
   29.2620   -2.9720    0.0000 C   0  0
   29.9760   -2.5590    0.0000 C   0  0
   30.6910   -2.9720    0.0000 C   0  0
   31.4050   -2.5590    0.0000 C   0  0
   32.1200   -2.9720    0.0000 C   0  0
   32.1200   -3.7970    0.0000 C   0  0
   32.8340   -4.2090    0.0000 C   0  0
   32.8340   -5.0340    0.0000 C   0  0
   32.1200   -5.4470    0.0000 C   0  0
   31.4050   -5.0340    0.0000 C   0  0
   30.6910   -5.4470    0.0000 C   0  0
   30.6910   -6.2720    0.0000 C   0  0
   31.4050   -6.6840    0.0000 C   0  0
   31.4050   -7.5090    0.0000 C   0  0
   30.6910   -7.9220    0.0000 C   0  0
   30.6910   -8.7470    0.0000 C   0  0
   29.9760   -9.1590    0.0000 C   0  0
   29.2620   -8.7470    0.0000 C   0  0
   28.5480   -9.1590    0.0000 C   0  0
   27.8330   -8.7470    0.0000 C   0  0
   27.8330   -7.9220    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4 74  1  0
  5 28  1  0
  6 51  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
M  END
> <Synonyms>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGL03012611

> <Source_Id>
HMDB10562
LMGL03012611

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17170

> <Molecular_Formula>
C69H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.73634

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   13.9300   -9.6670    0.0000 C   0  0
   13.9300   -8.8420    0.0000 C   0  0  1  0  0  0
   13.2160   -8.4300    0.0000 C   0  0
   14.6450  -10.0800    0.0000 O   0  0
   12.5010   -8.8420    0.0000 O   0  0
   14.6450   -8.4300    0.0000 O   0  0
   14.6450  -10.9050    0.0000 P   0  0
   15.4700  -10.9050    0.0000 O   0  0
   14.6450  -11.7300    0.0000 O   0  0
   13.8200  -10.9050    0.0000 O   0  0
   15.3590  -12.1420    0.0000 C   0  0
   15.3590  -12.9670    0.0000 C   0  0
   16.0740  -13.3800    0.0000 N   0  0
   16.7880  -12.9670    0.0000 C   0  0
   18.9320   -3.4800    0.0000 C   0  0
   19.6460   -3.8920    0.0000 C   0  0
   19.6460   -4.7170    0.0000 C   0  0
   20.3600   -5.1300    0.0000 C   0  0
   20.3600   -5.9550    0.0000 C   0  0
   21.0750   -6.3670    0.0000 C   0  0
   21.0750   -7.1920    0.0000 C   0  0
   21.7890   -7.6050    0.0000 C   0  0
   21.7890   -8.4300    0.0000 C   0  0
   21.0750   -8.8420    0.0000 C   0  0
   20.3600   -8.4300    0.0000 C   0  0
   19.6460   -8.8420    0.0000 C   0  0
   18.9320   -8.4300    0.0000 C   0  0
   18.2170   -8.8420    0.0000 C   0  0
   17.5020   -8.4300    0.0000 C   0  0
   16.7880   -8.8420    0.0000 C   0  0
   16.0740   -8.4300    0.0000 C   0  0
   15.3590   -8.8420    0.0000 C   0  0
   15.3590   -9.6670    0.0000 O   0  0
    8.2140  -13.7920    0.0000 C   0  0
    7.5000  -13.3800    0.0000 C   0  0
    7.5000  -12.5550    0.0000 C   0  0
    6.7860  -12.1420    0.0000 C   0  0
    6.7860  -11.3170    0.0000 C   0  0
    6.0710  -10.9050    0.0000 C   0  0
    6.0710  -10.0800    0.0000 C   0  0
    5.3560   -9.6670    0.0000 C   0  0
    5.3560   -8.8420    0.0000 C   0  0
    6.0710   -8.4300    0.0000 C   0  0
    6.7860   -8.8420    0.0000 C   0  0
    7.5000   -8.4300    0.0000 C   0  0
    8.2140   -8.8420    0.0000 C   0  0
    8.9290   -8.4300    0.0000 C   0  0
    9.6430   -8.8420    0.0000 C   0  0
   10.3580   -8.4300    0.0000 C   0  0
   11.0720   -8.8420    0.0000 C   0  0
   11.7870   -8.4300    0.0000 C   0  0
   11.7870   -7.6050    0.0000 O   0  0
   16.0740  -14.2050    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 51  1  0
  6 32  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 53  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE-NMe2(18:1(9Z)/18:1(9Z))
LMGP02010326

> <Source_Id>
HMDB10564
LMGP02010326

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE-NMe2(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17171

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   13.8130   -9.6970    0.0000 C   0  0
   13.8130   -8.8720    0.0000 C   0  0  1  0  0  0
   13.0990   -8.4600    0.0000 C   0  0
   14.5280  -10.1100    0.0000 O   0  0
   12.3840   -8.8720    0.0000 O   0  0
   14.5280   -8.4600    0.0000 O   0  0
   14.5280  -10.9350    0.0000 P   0  0
   15.3530  -10.9350    0.0000 O   0  0
   14.5280  -11.7600    0.0000 O   0  0
   13.7030  -10.9350    0.0000 O   0  0
   15.2420  -12.1720    0.0000 C   0  0
   15.2420  -12.9970    0.0000 C   0  0
   15.9570  -13.4100    0.0000 N   0  0
   15.9570  -14.2350    0.0000 C   0  0
   18.8140   -3.5100    0.0000 C   0  0
   19.5290   -3.9220    0.0000 C   0  0
   19.5290   -4.7470    0.0000 C   0  0
   20.2430   -5.1600    0.0000 C   0  0
   20.2430   -5.9850    0.0000 C   0  0
   20.9580   -6.3970    0.0000 C   0  0
   20.9580   -7.2220    0.0000 C   0  0
   21.6720   -7.6350    0.0000 C   0  0
   21.6720   -8.4600    0.0000 C   0  0
   20.9580   -8.8720    0.0000 C   0  0
   20.2430   -8.4600    0.0000 C   0  0
   19.5290   -8.8720    0.0000 C   0  0
   18.8140   -8.4600    0.0000 C   0  0
   18.1000   -8.8720    0.0000 C   0  0
   17.3860   -8.4600    0.0000 C   0  0
   16.6710   -8.8720    0.0000 C   0  0
   15.9570   -8.4600    0.0000 C   0  0
   15.2420   -8.8720    0.0000 C   0  0
   15.2420   -9.6970    0.0000 O   0  0
    8.0970  -13.8220    0.0000 C   0  0
    7.3830  -13.4100    0.0000 C   0  0
    7.3830  -12.5850    0.0000 C   0  0
    6.6680  -12.1720    0.0000 C   0  0
    6.6680  -11.3470    0.0000 C   0  0
    5.9540  -10.9350    0.0000 C   0  0
    5.9540  -10.1100    0.0000 C   0  0
    5.2400   -9.6970    0.0000 C   0  0
    5.2400   -8.8720    0.0000 C   0  0
    5.9540   -8.4600    0.0000 C   0  0
    6.6680   -8.8720    0.0000 C   0  0
    7.3830   -8.4600    0.0000 C   0  0
    8.0970   -8.8720    0.0000 C   0  0
    8.8120   -8.4600    0.0000 C   0  0
    9.5260   -8.8720    0.0000 C   0  0
   10.2410   -8.4600    0.0000 C   0  0
   10.9550   -8.8720    0.0000 C   0  0
   11.6700   -8.4600    0.0000 C   0  0
   11.6700   -7.6350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 51  1  0
  6 32  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
M  END
> <Synonyms>
PE-NMe(18:1(9Z)/18:1(9Z))
LMGP02010338

> <Source_Id>
HMDB10565
LMGP02010338

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE-NMe(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17172

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   33.7400  -11.3170    0.0000 C   0  0
   33.7400  -12.1420    0.0000 C   0  0  1  0  0  0
   33.0260  -12.5550    0.0000 C   0  0
   33.0260  -10.9050    0.0000 O   0  0
   32.3110  -12.1420    0.0000 O   0  0
   34.4550  -12.5550    0.0000 O   0  0
   33.0260  -10.0800    0.0000 P   0  0
   32.2010  -10.0800    0.0000 O   0  0
   33.0260   -9.2550    0.0000 O   0  0
   33.8510  -10.0800    0.0000 O   0  0
   32.3110   -8.8420    0.0000 C   0  0
   32.3110   -8.0170    0.0000 C   0  0
   31.5970   -7.6050    0.0000 N   0  0
   30.8820   -8.0170    0.0000 C   0  0
   20.8800  -12.1420    0.0000 C   0  0
   21.5940  -12.5550    0.0000 C   0  0
   22.3090  -12.1420    0.0000 C   0  0
   23.0230  -12.5550    0.0000 C   0  0
   23.7380  -12.1420    0.0000 C   0  0
   24.4520  -12.5550    0.0000 C   0  0
   25.1660  -12.1420    0.0000 C   0  0
   25.8810  -12.5550    0.0000 C   0  0
   26.5960  -12.1420    0.0000 C   0  0
   27.3100  -12.5550    0.0000 C   0  0
   28.0240  -12.1420    0.0000 C   0  0
   28.7390  -12.5550    0.0000 C   0  0
   29.4530  -12.1420    0.0000 C   0  0
   30.1680  -12.5550    0.0000 C   0  0
   30.8820  -12.1420    0.0000 C   0  0
   31.5970  -12.5550    0.0000 C   0  0
   31.5970  -13.3800    0.0000 O   0  0
   45.8860  -12.5550    0.0000 C   0  0
   45.1720  -12.1420    0.0000 C   0  0
   44.4570  -12.5550    0.0000 C   0  0
   43.7430  -12.1420    0.0000 C   0  0
   43.0280  -12.5550    0.0000 C   0  0
   42.3140  -12.1420    0.0000 C   0  0
   41.5990  -12.5550    0.0000 C   0  0
   40.8850  -12.1420    0.0000 C   0  0
   40.1700  -12.5550    0.0000 C   0  0
   39.4560  -12.1420    0.0000 C   0  0
   38.7420  -12.5550    0.0000 C   0  0
   38.0270  -12.1420    0.0000 C   0  0
   37.3120  -12.5550    0.0000 C   0  0
   36.5980  -12.1420    0.0000 C   0  0
   35.8840  -12.5550    0.0000 C   0  0
   35.1690  -12.1420    0.0000 C   0  0
   35.1690  -11.3170    0.0000 O   0  0
   31.5970   -6.7800    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 47  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 49  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE-NMe2(16:0/16:0)
LMGP02010325

> <Source_Id>
HMDB10566
LMGP02010325

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE-NMe2(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17173

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   35.0960  -10.2270    0.0000 C   0  0
   35.0960  -11.0520    0.0000 C   0  0  1  0  0  0
   34.3810  -11.4640    0.0000 C   0  0
   34.3810   -9.8140    0.0000 O   0  0
   33.6670  -11.0520    0.0000 O   0  0
   35.8100  -11.4640    0.0000 O   0  0
   34.3810   -8.9890    0.0000 P   0  0
   33.5560   -8.9890    0.0000 O   0  0
   34.3810   -8.1640    0.0000 O   0  0
   35.2060   -8.9890    0.0000 O   0  0
   33.6670   -7.7520    0.0000 C   0  0
   33.6670   -6.9270    0.0000 C   0  0
   32.9520   -6.5140    0.0000 N   0  0
   32.9520   -5.6890    0.0000 C   0  0
   22.2350  -11.0520    0.0000 C   0  0
   22.9500  -11.4640    0.0000 C   0  0
   23.6640  -11.0520    0.0000 C   0  0
   24.3780  -11.4640    0.0000 C   0  0
   25.0930  -11.0520    0.0000 C   0  0
   25.8070  -11.4640    0.0000 C   0  0
   26.5220  -11.0520    0.0000 C   0  0
   27.2360  -11.4640    0.0000 C   0  0
   27.9510  -11.0520    0.0000 C   0  0
   28.6650  -11.4640    0.0000 C   0  0
   29.3800  -11.0520    0.0000 C   0  0
   30.0940  -11.4640    0.0000 C   0  0
   30.8090  -11.0520    0.0000 C   0  0
   31.5230  -11.4640    0.0000 C   0  0
   32.2380  -11.0520    0.0000 C   0  0
   32.9520  -11.4640    0.0000 C   0  0
   32.9520  -12.2890    0.0000 O   0  0
   47.2420  -11.4640    0.0000 C   0  0
   46.5270  -11.0520    0.0000 C   0  0
   45.8130  -11.4640    0.0000 C   0  0
   45.0980  -11.0520    0.0000 C   0  0
   44.3840  -11.4640    0.0000 C   0  0
   43.6690  -11.0520    0.0000 C   0  0
   42.9550  -11.4640    0.0000 C   0  0
   42.2400  -11.0520    0.0000 C   0  0
   41.5260  -11.4640    0.0000 C   0  0
   40.8110  -11.0520    0.0000 C   0  0
   40.0970  -11.4640    0.0000 C   0  0
   39.3820  -11.0520    0.0000 C   0  0
   38.6680  -11.4640    0.0000 C   0  0
   37.9530  -11.0520    0.0000 C   0  0
   37.2390  -11.4640    0.0000 C   0  0
   36.5240  -11.0520    0.0000 C   0  0
   36.5240  -10.2270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 47  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
PE-NMe(16:0/16:0)
LMGP02010337

> <Source_Id>
HMDB10567
LMGP02010337

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE-NMe(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17174

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   35.6370   -0.9030    0.0000 C   0  0
   35.6370   -0.0780    0.0000 C   0  0  1  0  0  0
   34.9230    0.3340    0.0000 C   0  0
   36.3520   -1.3160    0.0000 O   0  0
   34.2080   -0.0780    0.0000 O   0  0
   36.3520    0.3340    0.0000 O   0  0
   36.3520   -2.1410    0.0000 P   0  0
   37.1770   -2.1410    0.0000 O   0  0
   36.3520   -2.9660    0.0000 O   0  0
   35.5270   -2.1410    0.0000 O   0  0
   37.0660   -3.3780    0.0000 C   0  0
   37.0660   -4.2030    0.0000 C   0  0
   37.7800   -4.6160    0.0000 N   0  0
   38.4950   -4.2030    0.0000 C   0  0
   22.7770   -0.0780    0.0000 C   0  0
   23.4910    0.3340    0.0000 C   0  0
   24.2060   -0.0780    0.0000 C   0  0
   24.9200    0.3340    0.0000 C   0  0
   25.6340   -0.0780    0.0000 C   0  0
   26.3490    0.3340    0.0000 C   0  0
   27.0630   -0.0780    0.0000 C   0  0
   27.7780    0.3340    0.0000 C   0  0
   28.4920   -0.0780    0.0000 C   0  0
   29.2070    0.3340    0.0000 C   0  0
   29.9210   -0.0780    0.0000 C   0  0
   30.6360    0.3340    0.0000 C   0  0
   31.3500   -0.0780    0.0000 C   0  0
   32.0650    0.3340    0.0000 C   0  0
   32.7790   -0.0780    0.0000 C   0  0
   33.4940    0.3340    0.0000 C   0  0
   33.4940    1.1590    0.0000 O   0  0
   40.6380    5.2840    0.0000 C   0  0
   41.3530    4.8720    0.0000 C   0  0
   41.3530    4.0470    0.0000 C   0  0
   42.0670    3.6340    0.0000 C   0  0
   42.0670    2.8090    0.0000 C   0  0
   42.7820    2.3970    0.0000 C   0  0
   42.7820    1.5720    0.0000 C   0  0
   43.4960    1.1590    0.0000 C   0  0
   43.4960    0.3340    0.0000 C   0  0
   42.7820   -0.0780    0.0000 C   0  0
   42.0670    0.3340    0.0000 C   0  0
   41.3530   -0.0780    0.0000 C   0  0
   40.6380    0.3340    0.0000 C   0  0
   39.9240   -0.0780    0.0000 C   0  0
   39.2090    0.3340    0.0000 C   0  0
   38.4950   -0.0780    0.0000 C   0  0
   37.7800    0.3340    0.0000 C   0  0
   37.0660   -0.0780    0.0000 C   0  0
   37.0660   -0.9030    0.0000 O   0  0
   37.7800   -5.4410    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 51  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE-NMe2(16:0/18:1(9Z))
LMGP02010322

> <Source_Id>
HMDB10568
LMGP02010322

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE-NMe2(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17175

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   36.2260   -1.5450    0.0000 C   0  0
   36.2260   -0.7200    0.0000 C   0  0  1  0  0  0
   35.5110   -0.3080    0.0000 C   0  0
   36.9400   -1.9580    0.0000 O   0  0
   34.7970   -0.7200    0.0000 O   0  0
   36.9400   -0.3080    0.0000 O   0  0
   36.9400   -2.7830    0.0000 P   0  0
   37.7650   -2.7830    0.0000 O   0  0
   36.9400   -3.6080    0.0000 O   0  0
   36.1150   -2.7830    0.0000 O   0  0
   37.6550   -4.0200    0.0000 C   0  0
   37.6550   -4.8450    0.0000 C   0  0
   38.3690   -5.2580    0.0000 N   0  0
   38.3690   -6.0830    0.0000 C   0  0
   23.3650   -0.7200    0.0000 C   0  0
   24.0800   -0.3080    0.0000 C   0  0
   24.7940   -0.7200    0.0000 C   0  0
   25.5090   -0.3080    0.0000 C   0  0
   26.2230   -0.7200    0.0000 C   0  0
   26.9380   -0.3080    0.0000 C   0  0
   27.6520   -0.7200    0.0000 C   0  0
   28.3670   -0.3080    0.0000 C   0  0
   29.0810   -0.7200    0.0000 C   0  0
   29.7960   -0.3080    0.0000 C   0  0
   30.5100   -0.7200    0.0000 C   0  0
   31.2240   -0.3080    0.0000 C   0  0
   31.9390   -0.7200    0.0000 C   0  0
   32.6530   -0.3080    0.0000 C   0  0
   33.3680   -0.7200    0.0000 C   0  0
   34.0820   -0.3080    0.0000 C   0  0
   34.0820    0.5170    0.0000 O   0  0
   41.2270    4.6420    0.0000 C   0  0
   41.9420    4.2300    0.0000 C   0  0
   41.9420    3.4050    0.0000 C   0  0
   42.6560    2.9920    0.0000 C   0  0
   42.6560    2.1670    0.0000 C   0  0
   43.3700    1.7550    0.0000 C   0  0
   43.3700    0.9300    0.0000 C   0  0
   44.0850    0.5170    0.0000 C   0  0
   44.0850   -0.3080    0.0000 C   0  0
   43.3700   -0.7200    0.0000 C   0  0
   42.6560   -0.3080    0.0000 C   0  0
   41.9420   -0.7200    0.0000 C   0  0
   41.2270   -0.3080    0.0000 C   0  0
   40.5130   -0.7200    0.0000 C   0  0
   39.7980   -0.3080    0.0000 C   0  0
   39.0840   -0.7200    0.0000 C   0  0
   38.3690   -0.3080    0.0000 C   0  0
   37.6550   -0.7200    0.0000 C   0  0
   37.6550   -1.5450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 49  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
PE-NMe(16:0/18:1(9Z))
LMGP02010339

> <Source_Id>
HMDB10569
LMGP02010339

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PE-NMe(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17176

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   36.7180  -15.8680    0.0000 C   0  0
   36.7180  -16.6930    0.0000 C   0  0  1  0  0  0
   36.0030  -17.1060    0.0000 C   0  0
   36.0030  -15.4560    0.0000 O   0  0
   35.2890  -16.6930    0.0000 O   0  0
   37.4320  -17.1060    0.0000 O   0  0
   36.0030  -14.6310    0.0000 P   0  0
   36.8280  -14.6310    0.0000 O   0  0
   35.1780  -14.6310    0.0000 O   0  0
   36.0030  -13.8060    0.0000 O   0  0
   35.2890  -13.3930    0.0000 C   0  0
   35.2890  -12.5680    0.0000 C   0  0  2  0  0  0
   34.5740  -12.1560    0.0000 C   0  0
   34.5740  -11.3310    0.0000 O   0  0
   36.0030  -12.1560    0.0000 O   0  0
   23.8570  -16.6930    0.0000 C   0  0
   24.5720  -17.1060    0.0000 C   0  0
   25.2860  -16.6930    0.0000 C   0  0
   26.0010  -17.1060    0.0000 C   0  0
   26.7150  -16.6930    0.0000 C   0  0
   27.4300  -17.1060    0.0000 C   0  0
   28.1440  -16.6930    0.0000 C   0  0
   28.8590  -17.1060    0.0000 C   0  0
   29.5730  -16.6930    0.0000 C   0  0
   30.2880  -17.1060    0.0000 C   0  0
   31.0020  -16.6930    0.0000 C   0  0
   31.7170  -17.1060    0.0000 C   0  0
   32.4310  -16.6930    0.0000 C   0  0
   33.1460  -17.1060    0.0000 C   0  0
   33.8600  -16.6930    0.0000 C   0  0
   34.5740  -17.1060    0.0000 C   0  0
   34.5740  -17.9310    0.0000 O   0  0
   48.8640  -17.1060    0.0000 C   0  0
   48.1490  -16.6930    0.0000 C   0  0
   47.4350  -17.1060    0.0000 C   0  0
   46.7200  -16.6930    0.0000 C   0  0
   46.0060  -17.1060    0.0000 C   0  0
   45.2920  -16.6930    0.0000 C   0  0
   44.5770  -17.1060    0.0000 C   0  0
   43.8630  -16.6930    0.0000 C   0  0
   43.1480  -17.1060    0.0000 C   0  0
   42.4340  -16.6930    0.0000 C   0  0
   41.7190  -17.1060    0.0000 C   0  0
   41.0050  -16.6930    0.0000 C   0  0
   40.2900  -17.1060    0.0000 C   0  0
   39.5760  -16.6930    0.0000 C   0  0
   38.8610  -17.1060    0.0000 C   0  0
   38.1470  -16.6930    0.0000 C   0  0
   38.1470  -15.8680    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PG(16:0/16:0)

> <Source_Id>
HMDB10570

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17177

> <Molecular_Formula>
C38H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.509787

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   40.5520   -7.1070    0.0000 C   0  0
   40.5520   -6.2820    0.0000 C   0  0  1  0  0  0
   39.8370   -5.8700    0.0000 C   0  0
   41.2660   -7.5200    0.0000 O   0  0
   39.1230   -6.2820    0.0000 O   0  0
   41.2660   -5.8700    0.0000 O   0  0
   41.2660   -8.3450    0.0000 P   0  0
   40.4410   -8.3450    0.0000 O   0  0
   42.0910   -8.3450    0.0000 O   0  0
   41.2660   -9.1700    0.0000 O   0  0
   41.9810   -9.5820    0.0000 C   0  0
   41.9810  -10.4070    0.0000 C   0  0  2  0  0  0
   42.6950  -10.8200    0.0000 C   0  0
   42.6950  -11.6450    0.0000 O   0  0
   41.2660  -10.8200    0.0000 O   0  0
   27.6910   -6.2820    0.0000 C   0  0
   28.4060   -5.8700    0.0000 C   0  0
   29.1200   -6.2820    0.0000 C   0  0
   29.8340   -5.8700    0.0000 C   0  0
   30.5490   -6.2820    0.0000 C   0  0
   31.2640   -5.8700    0.0000 C   0  0
   31.9780   -6.2820    0.0000 C   0  0
   32.6920   -5.8700    0.0000 C   0  0
   33.4070   -6.2820    0.0000 C   0  0
   34.1210   -5.8700    0.0000 C   0  0
   34.8360   -6.2820    0.0000 C   0  0
   35.5500   -5.8700    0.0000 C   0  0
   36.2650   -6.2820    0.0000 C   0  0
   36.9790   -5.8700    0.0000 C   0  0
   37.6940   -6.2820    0.0000 C   0  0
   38.4080   -5.8700    0.0000 C   0  0
   38.4080   -5.0450    0.0000 O   0  0
   46.2670   -2.1570    0.0000 C   0  0
   46.9820   -2.5700    0.0000 C   0  0
   46.9820   -3.3950    0.0000 C   0  0
   47.6960   -3.8070    0.0000 C   0  0
   47.6960   -4.6320    0.0000 C   0  0
   48.4110   -5.0450    0.0000 C   0  0
   48.4110   -5.8700    0.0000 C   0  0
   47.6960   -6.2820    0.0000 C   0  0
   46.9820   -5.8700    0.0000 C   0  0
   46.2670   -6.2820    0.0000 C   0  0
   45.5530   -5.8700    0.0000 C   0  0
   44.8380   -6.2820    0.0000 C   0  0
   44.1240   -5.8700    0.0000 C   0  0
   43.4100   -6.2820    0.0000 C   0  0
   42.6950   -5.8700    0.0000 C   0  0
   41.9810   -6.2820    0.0000 C   0  0
   41.9810   -7.1070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PG(16:0/16:1(9Z))

> <Source_Id>
HMDB10571

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17178

> <Molecular_Formula>
C38H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   41.7140  -13.9160    0.0000 C   0  0
   41.7140  -14.7410    0.0000 C   0  0  1  0  0  0
   41.0000  -15.1540    0.0000 C   0  0
   41.0000  -13.5040    0.0000 O   0  0
   40.2850  -14.7410    0.0000 O   0  0
   42.4290  -15.1540    0.0000 O   0  0
   41.0000  -12.6790    0.0000 P   0  0
   41.8250  -12.6790    0.0000 O   0  0
   40.1750  -12.6790    0.0000 O   0  0
   41.0000  -11.8540    0.0000 O   0  0
   40.2850  -11.4410    0.0000 C   0  0
   40.2850  -10.6160    0.0000 C   0  0  2  0  0  0
   39.5710  -10.2040    0.0000 C   0  0
   39.5710   -9.3790    0.0000 O   0  0
   41.0000  -10.2040    0.0000 O   0  0
   28.8540  -14.7410    0.0000 C   0  0
   29.5680  -15.1540    0.0000 C   0  0
   30.2830  -14.7410    0.0000 C   0  0
   30.9970  -15.1540    0.0000 C   0  0
   31.7120  -14.7410    0.0000 C   0  0
   32.4260  -15.1540    0.0000 C   0  0
   33.1400  -14.7410    0.0000 C   0  0
   33.8550  -15.1540    0.0000 C   0  0
   34.5690  -14.7410    0.0000 C   0  0
   35.2840  -15.1540    0.0000 C   0  0
   35.9980  -14.7410    0.0000 C   0  0
   36.7130  -15.1540    0.0000 C   0  0
   37.4270  -14.7410    0.0000 C   0  0
   38.1420  -15.1540    0.0000 C   0  0
   38.8560  -14.7410    0.0000 C   0  0
   39.5710  -15.1540    0.0000 C   0  0
   39.5710  -15.9790    0.0000 O   0  0
   55.2890  -15.1540    0.0000 C   0  0
   54.5750  -14.7410    0.0000 C   0  0
   53.8600  -15.1540    0.0000 C   0  0
   53.1460  -14.7410    0.0000 C   0  0
   52.4310  -15.1540    0.0000 C   0  0
   51.7170  -14.7410    0.0000 C   0  0
   51.0020  -15.1540    0.0000 C   0  0
   50.2880  -14.7410    0.0000 C   0  0
   49.5730  -15.1540    0.0000 C   0  0
   48.8590  -14.7410    0.0000 C   0  0
   48.1440  -15.1540    0.0000 C   0  0
   47.4300  -14.7410    0.0000 C   0  0
   46.7150  -15.1540    0.0000 C   0  0
   46.0010  -14.7410    0.0000 C   0  0
   45.2860  -15.1540    0.0000 C   0  0
   44.5720  -14.7410    0.0000 C   0  0
   43.8580  -15.1540    0.0000 C   0  0
   43.1430  -14.7410    0.0000 C   0  0
   43.1430  -13.9160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:0/18:0)

> <Source_Id>
HMDB10572

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17179

> <Molecular_Formula>
C40H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.541087

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   40.8850   -4.8720    0.0000 C   0  0
   40.8850   -4.0470    0.0000 C   0  0  1  0  0  0
   40.1710   -3.6340    0.0000 C   0  0
   41.6000   -5.2840    0.0000 O   0  0
   39.4560   -4.0470    0.0000 O   0  0
   41.6000   -3.6340    0.0000 O   0  0
   41.6000   -6.1090    0.0000 P   0  0
   40.7750   -6.1090    0.0000 O   0  0
   42.4250   -6.1090    0.0000 O   0  0
   41.6000   -6.9340    0.0000 O   0  0
   42.3140   -7.3470    0.0000 C   0  0
   42.3140   -8.1720    0.0000 C   0  0  2  0  0  0
   43.0290   -8.5840    0.0000 C   0  0
   43.0290   -9.4090    0.0000 O   0  0
   41.6000   -8.5840    0.0000 O   0  0
   28.0250   -4.0470    0.0000 C   0  0
   28.7390   -3.6340    0.0000 C   0  0
   29.4540   -4.0470    0.0000 C   0  0
   30.1680   -3.6340    0.0000 C   0  0
   30.8830   -4.0470    0.0000 C   0  0
   31.5970   -3.6340    0.0000 C   0  0
   32.3120   -4.0470    0.0000 C   0  0
   33.0260   -3.6340    0.0000 C   0  0
   33.7410   -4.0470    0.0000 C   0  0
   34.4550   -3.6340    0.0000 C   0  0
   35.1700   -4.0470    0.0000 C   0  0
   35.8840   -3.6340    0.0000 C   0  0
   36.5980   -4.0470    0.0000 C   0  0
   37.3130   -3.6340    0.0000 C   0  0
   38.0270   -4.0470    0.0000 C   0  0
   38.7420   -3.6340    0.0000 C   0  0
   38.7420   -2.8090    0.0000 O   0  0
   48.0300    0.0780    0.0000 C   0  0
   48.7440   -0.3340    0.0000 C   0  0
   48.7440   -1.1590    0.0000 C   0  0
   49.4590   -1.5720    0.0000 C   0  0
   49.4590   -2.3970    0.0000 C   0  0
   50.1730   -2.8090    0.0000 C   0  0
   50.1730   -3.6340    0.0000 C   0  0
   49.4590   -4.0470    0.0000 C   0  0
   48.7440   -3.6340    0.0000 C   0  0
   48.0300   -4.0470    0.0000 C   0  0
   47.3160   -3.6340    0.0000 C   0  0
   46.6010   -4.0470    0.0000 C   0  0
   45.8870   -3.6340    0.0000 C   0  0
   45.1720   -4.0470    0.0000 C   0  0
   44.4580   -3.6340    0.0000 C   0  0
   43.7430   -4.0470    0.0000 C   0  0
   43.0290   -3.6340    0.0000 C   0  0
   42.3140   -4.0470    0.0000 C   0  0
   42.3140   -4.8720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:0/18:1(11Z))
LMGP04010008

> <Source_Id>
HMDB10573
LMGP04010008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PG(16:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17180

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   40.5940   -5.7810    0.0000 C   0  0
   40.5940   -4.9560    0.0000 C   0  0  1  0  0  0
   39.8800   -4.5440    0.0000 C   0  0
   41.3080   -6.1940    0.0000 O   0  0
   39.1650   -4.9560    0.0000 O   0  0
   41.3080   -4.5440    0.0000 O   0  0
   41.3080   -7.0190    0.0000 P   0  0
   40.4840   -7.0190    0.0000 O   0  0
   42.1340   -7.0190    0.0000 O   0  0
   41.3080   -7.8440    0.0000 O   0  0
   42.0230   -8.2560    0.0000 C   0  0
   42.0230   -9.0810    0.0000 C   0  0  2  0  0  0
   42.7370   -9.4940    0.0000 C   0  0
   42.7370  -10.3190    0.0000 O   0  0
   41.3080   -9.4940    0.0000 O   0  0
   27.7340   -4.9560    0.0000 C   0  0
   28.4480   -4.5440    0.0000 C   0  0
   29.1620   -4.9560    0.0000 C   0  0
   29.8770   -4.5440    0.0000 C   0  0
   30.5910   -4.9560    0.0000 C   0  0
   31.3060   -4.5440    0.0000 C   0  0
   32.0200   -4.9560    0.0000 C   0  0
   32.7350   -4.5440    0.0000 C   0  0
   33.4490   -4.9560    0.0000 C   0  0
   34.1640   -4.5440    0.0000 C   0  0
   34.8780   -4.9560    0.0000 C   0  0
   35.5930   -4.5440    0.0000 C   0  0
   36.3070   -4.9560    0.0000 C   0  0
   37.0220   -4.5440    0.0000 C   0  0
   37.7360   -4.9560    0.0000 C   0  0
   38.4510   -4.5440    0.0000 C   0  0
   38.4510   -3.7190    0.0000 O   0  0
   45.5950    0.4060    0.0000 C   0  0
   46.3100   -0.0060    0.0000 C   0  0
   46.3100   -0.8310    0.0000 C   0  0
   47.0240   -1.2440    0.0000 C   0  0
   47.0240   -2.0690    0.0000 C   0  0
   47.7390   -2.4810    0.0000 C   0  0
   47.7390   -3.3060    0.0000 C   0  0
   48.4530   -3.7190    0.0000 C   0  0
   48.4530   -4.5440    0.0000 C   0  0
   47.7390   -4.9560    0.0000 C   0  0
   47.0240   -4.5440    0.0000 C   0  0
   46.3100   -4.9560    0.0000 C   0  0
   45.5950   -4.5440    0.0000 C   0  0
   44.8810   -4.9560    0.0000 C   0  0
   44.1660   -4.5440    0.0000 C   0  0
   43.4520   -4.9560    0.0000 C   0  0
   42.7370   -4.5440    0.0000 C   0  0
   42.0230   -4.9560    0.0000 C   0  0
   42.0230   -5.7810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:0/18:1(9Z))

> <Source_Id>
HMDB10574

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17181

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   39.5300   -5.8780    0.0000 C   0  0
   39.5300   -5.0530    0.0000 C   0  0  1  0  0  0
   38.8150   -4.6410    0.0000 C   0  0
   40.2440   -6.2910    0.0000 O   0  0
   38.1010   -5.0530    0.0000 O   0  0
   40.2440   -4.6410    0.0000 O   0  0
   40.2440   -7.1160    0.0000 P   0  0
   39.4190   -7.1160    0.0000 O   0  0
   41.0690   -7.1160    0.0000 O   0  0
   40.2440   -7.9410    0.0000 O   0  0
   40.9590   -8.3530    0.0000 C   0  0
   40.9590   -9.1780    0.0000 C   0  0  2  0  0  0
   41.6730   -9.5910    0.0000 C   0  0
   41.6730  -10.4160    0.0000 O   0  0
   40.2440   -9.5910    0.0000 O   0  0
   26.6690   -5.0530    0.0000 C   0  0
   27.3840   -4.6410    0.0000 C   0  0
   28.0980   -5.0530    0.0000 C   0  0
   28.8130   -4.6410    0.0000 C   0  0
   29.5270   -5.0530    0.0000 C   0  0
   30.2420   -4.6410    0.0000 C   0  0
   30.9560   -5.0530    0.0000 C   0  0
   31.6710   -4.6410    0.0000 C   0  0
   32.3850   -5.0530    0.0000 C   0  0
   33.1000   -4.6410    0.0000 C   0  0
   33.8140   -5.0530    0.0000 C   0  0
   34.5280   -4.6410    0.0000 C   0  0
   35.2430   -5.0530    0.0000 C   0  0
   35.9570   -4.6410    0.0000 C   0  0
   36.6720   -5.0530    0.0000 C   0  0
   37.3860   -4.6410    0.0000 C   0  0
   37.3860   -3.8160    0.0000 O   0  0
   44.5310   -2.1660    0.0000 C   0  0
   45.2460   -2.5780    0.0000 C   0  0
   45.9600   -2.1660    0.0000 C   0  0
   46.6740   -2.5780    0.0000 C   0  0
   47.3890   -2.1660    0.0000 C   0  0
   48.1030   -2.5780    0.0000 C   0  0
   48.1030   -3.4030    0.0000 C   0  0
   47.3890   -3.8160    0.0000 C   0  0
   47.3890   -4.6410    0.0000 C   0  0
   46.6740   -5.0530    0.0000 C   0  0
   45.9600   -4.6410    0.0000 C   0  0
   45.2460   -5.0530    0.0000 C   0  0
   44.5310   -4.6410    0.0000 C   0  0
   43.8170   -5.0530    0.0000 C   0  0
   43.1020   -4.6410    0.0000 C   0  0
   42.3880   -5.0530    0.0000 C   0  0
   41.6730   -4.6410    0.0000 C   0  0
   40.9590   -5.0530    0.0000 C   0  0
   40.9590   -5.8780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:0/18:2(9Z,12Z))

> <Source_Id>
HMDB10575

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17182

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.5670   -6.7880    0.0000 C   0  0
   19.8530   -6.3750    0.0000 C   0  0  1  0  0  0
   19.1380   -6.7880    0.0000 C   0  0
   21.2820   -6.3750    0.0000 O   0  0
   18.4240   -6.3750    0.0000 O   0  0
   19.8530   -5.5500    0.0000 O   0  0
   21.9960   -6.7880    0.0000 P   0  0
   22.4090   -6.0730    0.0000 O   0  0
   21.5840   -7.5020    0.0000 O   0  0
   22.7110   -7.2000    0.0000 O   0  0
   23.4250   -6.7880    0.0000 C   0  0
   24.1400   -7.2000    0.0000 C   0  0  2  0  0  0
   24.8540   -6.7880    0.0000 C   0  0
   25.5690   -7.2000    0.0000 O   0  0
   24.1400   -8.0250    0.0000 O   0  0
    6.9920   -6.3750    0.0000 C   0  0
    7.7070   -6.7880    0.0000 C   0  0
    8.4210   -6.3750    0.0000 C   0  0
    9.1360   -6.7880    0.0000 C   0  0
    9.8500   -6.3750    0.0000 C   0  0
   10.5650   -6.7880    0.0000 C   0  0
   11.2790   -6.3750    0.0000 C   0  0
   11.9940   -6.7880    0.0000 C   0  0
   12.7080   -6.3750    0.0000 C   0  0
   13.4230   -6.7880    0.0000 C   0  0
   14.1370   -6.3750    0.0000 C   0  0
   14.8520   -6.7880    0.0000 C   0  0
   15.5660   -6.3750    0.0000 C   0  0
   16.2800   -6.7880    0.0000 C   0  0
   16.9950   -6.3750    0.0000 C   0  0
   17.7090   -6.7880    0.0000 C   0  0
   17.7090   -7.6120    0.0000 O   0  0
   17.7090   -4.3120    0.0000 C   0  0
   16.9950   -3.9000    0.0000 C   0  0
   16.2800   -4.3120    0.0000 C   0  0
   15.5660   -3.9000    0.0000 C   0  0
   14.8520   -4.3120    0.0000 C   0  0
   14.1370   -3.9000    0.0000 C   0  0
   14.1370   -3.0750    0.0000 C   0  0
   14.8520   -2.6620    0.0000 C   0  0
   14.8520   -1.8380    0.0000 C   0  0
   15.5660   -1.4250    0.0000 C   0  0
   16.2800   -1.8380    0.0000 C   0  0
   16.9950   -1.4250    0.0000 C   0  0
   17.7090   -1.8380    0.0000 C   0  0
   17.7090   -2.6620    0.0000 C   0  0
   18.4240   -3.0750    0.0000 C   0  0
   18.4240   -3.9000    0.0000 C   0  0
   19.1380   -4.3120    0.0000 C   0  0
   19.1380   -5.1380    0.0000 C   0  0
   18.4240   -5.5500    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10576

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17183

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   39.0390   -4.1180    0.0000 C   0  0
   39.0390   -3.2930    0.0000 C   0  0  1  0  0  0
   38.3240   -2.8810    0.0000 C   0  0
   39.7530   -4.5310    0.0000 O   0  0
   37.6100   -3.2930    0.0000 O   0  0
   39.7530   -2.8810    0.0000 O   0  0
   39.7530   -5.3560    0.0000 P   0  0
   38.9280   -5.3560    0.0000 O   0  0
   40.5780   -5.3560    0.0000 O   0  0
   39.7530   -6.1810    0.0000 O   0  0
   40.4680   -6.5930    0.0000 C   0  0
   40.4680   -7.4180    0.0000 C   0  0  2  0  0  0
   41.1820   -7.8310    0.0000 C   0  0
   41.1820   -8.6560    0.0000 O   0  0
   39.7530   -7.8310    0.0000 O   0  0
   26.1780   -3.2930    0.0000 C   0  0
   26.8930   -2.8810    0.0000 C   0  0
   27.6070   -3.2930    0.0000 C   0  0
   28.3220   -2.8810    0.0000 C   0  0
   29.0360   -3.2930    0.0000 C   0  0
   29.7510   -2.8810    0.0000 C   0  0
   30.4650   -3.2930    0.0000 C   0  0
   31.1800   -2.8810    0.0000 C   0  0
   31.8940   -3.2930    0.0000 C   0  0
   32.6080   -2.8810    0.0000 C   0  0
   33.3230   -3.2930    0.0000 C   0  0
   34.0370   -2.8810    0.0000 C   0  0
   34.7520   -3.2930    0.0000 C   0  0
   35.4660   -2.8810    0.0000 C   0  0
   36.1810   -3.2930    0.0000 C   0  0
   36.8950   -2.8810    0.0000 C   0  0
   36.8950   -2.0560    0.0000 O   0  0
   44.7540    0.8320    0.0000 C   0  0
   45.4690    0.4190    0.0000 C   0  0
   46.1830    0.8320    0.0000 C   0  0
   46.8980    0.4190    0.0000 C   0  0
   46.8980   -0.4060    0.0000 C   0  0
   47.6120   -0.8180    0.0000 C   0  0
   47.6120   -1.6430    0.0000 C   0  0
   46.8980   -2.0560    0.0000 C   0  0
   46.8980   -2.8810    0.0000 C   0  0
   46.1830   -3.2930    0.0000 C   0  0
   45.4690   -2.8810    0.0000 C   0  0
   44.7540   -3.2930    0.0000 C   0  0
   44.0400   -2.8810    0.0000 C   0  0
   43.3260   -3.2930    0.0000 C   0  0
   42.6110   -2.8810    0.0000 C   0  0
   41.8970   -3.2930    0.0000 C   0  0
   41.1820   -2.8810    0.0000 C   0  0
   40.4680   -3.2930    0.0000 C   0  0
   40.4680   -4.1180    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10577

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17184

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.8980   -6.8010    0.0000 C   0  0
   19.1840   -6.3880    0.0000 C   0  0  1  0  0  0
   18.4690   -6.8010    0.0000 C   0  0
   20.6130   -6.3880    0.0000 O   0  0
   17.7550   -6.3880    0.0000 O   0  0
   19.1840   -5.5630    0.0000 O   0  0
   21.3270   -6.8010    0.0000 P   0  0
   21.7400   -6.0860    0.0000 O   0  0
   20.9150   -7.5150    0.0000 O   0  0
   22.0420   -7.2130    0.0000 O   0  0
   22.7560   -6.8010    0.0000 C   0  0
   23.4710   -7.2130    0.0000 C   0  0  2  0  0  0
   24.1850   -6.8010    0.0000 C   0  0
   24.9000   -7.2130    0.0000 O   0  0
   23.4710   -8.0380    0.0000 O   0  0
    6.3230   -6.3880    0.0000 C   0  0
    7.0380   -6.8010    0.0000 C   0  0
    7.7520   -6.3880    0.0000 C   0  0
    8.4670   -6.8010    0.0000 C   0  0
    9.1810   -6.3880    0.0000 C   0  0
    9.8960   -6.8010    0.0000 C   0  0
   10.6100   -6.3880    0.0000 C   0  0
   11.3250   -6.8010    0.0000 C   0  0
   12.0390   -6.3880    0.0000 C   0  0
   12.7540   -6.8010    0.0000 C   0  0
   13.4680   -6.3880    0.0000 C   0  0
   14.1830   -6.8010    0.0000 C   0  0
   14.8970   -6.3880    0.0000 C   0  0
   15.6120   -6.8010    0.0000 C   0  0
   16.3260   -6.3880    0.0000 C   0  0
   17.0400   -6.8010    0.0000 C   0  0
   17.0400   -7.6260    0.0000 O   0  0
   12.7540   -1.8510    0.0000 C   0  0
   13.4680   -1.4380    0.0000 C   0  0
   14.1830   -1.8510    0.0000 C   0  0
   14.8970   -1.4380    0.0000 C   0  0
   15.6120   -1.8510    0.0000 C   0  0
   16.3260   -1.4380    0.0000 C   0  0
   17.0400   -1.8510    0.0000 C   0  0
   17.7550   -1.4380    0.0000 C   0  0
   17.7550   -0.6130    0.0000 C   0  0
   18.4690   -0.2010    0.0000 C   0  0
   19.1840   -0.6130    0.0000 C   0  0
   19.8980   -0.2010    0.0000 C   0  0
   20.6130   -0.6130    0.0000 C   0  0
   20.6130   -1.4380    0.0000 C   0  0
   21.3270   -1.8510    0.0000 C   0  0
   21.3270   -2.6760    0.0000 C   0  0
   20.6130   -3.0880    0.0000 C   0  0
   20.6130   -3.9130    0.0000 C   0  0
   19.8980   -4.3260    0.0000 C   0  0
   19.8980   -5.1510    0.0000 C   0  0
   20.6130   -5.5630    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(16:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10578

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
17185

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   37.6080  -14.9270    0.0000 C   0  0
   37.6080  -15.7520    0.0000 C   0  0  1  0  0  0
   36.8940  -16.1640    0.0000 C   0  0
   36.8940  -14.5140    0.0000 O   0  0
   36.1790  -15.7520    0.0000 O   0  0
   38.3220  -16.1640    0.0000 O   0  0
   36.8940  -13.6890    0.0000 P   0  0
   37.7180  -13.6890    0.0000 O   0  0
   36.0680  -13.6890    0.0000 O   0  0
   36.8940  -12.8640    0.0000 O   0  0
   36.1790  -12.4520    0.0000 C   0  0
   36.1790  -11.6270    0.0000 C   0  0  2  0  0  0
   35.4650  -11.2140    0.0000 C   0  0
   35.4650  -10.3890    0.0000 O   0  0
   36.8940  -11.2140    0.0000 O   0  0
   24.7480  -15.7520    0.0000 C   0  0
   25.4620  -16.1640    0.0000 C   0  0
   26.1760  -15.7520    0.0000 C   0  0
   26.8910  -16.1640    0.0000 C   0  0
   27.6050  -15.7520    0.0000 C   0  0
   28.3200  -16.1640    0.0000 C   0  0
   29.0340  -15.7520    0.0000 C   0  0
   29.7490  -16.1640    0.0000 C   0  0
   30.4630  -15.7520    0.0000 C   0  0
   31.1780  -16.1640    0.0000 C   0  0
   31.8920  -15.7520    0.0000 C   0  0
   32.6070  -16.1640    0.0000 C   0  0
   33.3210  -15.7520    0.0000 C   0  0
   34.0360  -16.1640    0.0000 C   0  0
   34.7500  -15.7520    0.0000 C   0  0
   35.4650  -16.1640    0.0000 C   0  0
   35.4650  -16.9890    0.0000 O   0  0
   41.8950  -14.9270    0.0000 C   0  0
   42.6090  -14.5140    0.0000 C   0  0
   42.6090  -13.6890    0.0000 C   0  0
   43.3240  -13.2770    0.0000 C   0  0
   43.3240  -12.4520    0.0000 C   0  0
   44.0380  -12.0390    0.0000 C   0  0
   44.7530  -12.4520    0.0000 C   0  0
   44.7530  -13.2770    0.0000 C   0  0
   45.4670  -13.6890    0.0000 C   0  0
   45.4670  -14.5140    0.0000 C   0  0
   44.7530  -14.9270    0.0000 C   0  0
   44.7530  -15.7520    0.0000 C   0  0
   44.0380  -16.1640    0.0000 C   0  0
   43.3240  -15.7520    0.0000 C   0  0
   42.6090  -16.1640    0.0000 C   0  0
   41.8950  -15.7520    0.0000 C   0  0
   41.1800  -16.1640    0.0000 C   0  0
   40.4660  -15.7520    0.0000 C   0  0
   39.7510  -16.1640    0.0000 C   0  0
   39.0370  -15.7520    0.0000 C   0  0
   39.0370  -14.9270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(16:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10579

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17186

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   19.7770   -7.1430    0.0000 C   0  0
   19.0620   -6.7300    0.0000 C   0  0  1  0  0  0
   18.3480   -7.1430    0.0000 C   0  0
   20.4910   -6.7300    0.0000 O   0  0
   17.6340   -6.7300    0.0000 O   0  0
   19.0620   -5.9050    0.0000 O   0  0
   21.2060   -7.1430    0.0000 P   0  0
   21.6180   -6.4280    0.0000 O   0  0
   20.7930   -7.8570    0.0000 O   0  0
   21.9200   -7.5550    0.0000 O   0  0
   22.6350   -7.1430    0.0000 C   0  0
   23.3490   -7.5550    0.0000 C   0  0  2  0  0  0
   24.0640   -7.1430    0.0000 C   0  0
   24.7780   -7.5550    0.0000 O   0  0
   23.3490   -8.3800    0.0000 O   0  0
    6.2020   -6.7300    0.0000 C   0  0
    6.9160   -7.1430    0.0000 C   0  0
    7.6310   -6.7300    0.0000 C   0  0
    8.3450   -7.1430    0.0000 C   0  0
    9.0600   -6.7300    0.0000 C   0  0
    9.7740   -7.1430    0.0000 C   0  0
   10.4890   -6.7300    0.0000 C   0  0
   11.2030   -7.1430    0.0000 C   0  0
   11.9180   -6.7300    0.0000 C   0  0
   12.6320   -7.1430    0.0000 C   0  0
   13.3470   -6.7300    0.0000 C   0  0
   14.0610   -7.1430    0.0000 C   0  0
   14.7760   -6.7300    0.0000 C   0  0
   15.4900   -7.1430    0.0000 C   0  0
   16.2040   -6.7300    0.0000 C   0  0
   16.9190   -7.1430    0.0000 C   0  0
   16.9190   -7.9680    0.0000 O   0  0
   19.7770   -2.1930    0.0000 C   0  0
   19.7770   -3.0180    0.0000 C   0  0
   19.0620   -3.4300    0.0000 C   0  0
   18.3480   -3.0180    0.0000 C   0  0
   17.6340   -3.4300    0.0000 C   0  0
   16.9190   -3.0180    0.0000 C   0  0
   16.9190   -2.1930    0.0000 C   0  0
   17.6340   -1.7800    0.0000 C   0  0
   17.6340   -0.9550    0.0000 C   0  0
   18.3480   -0.5430    0.0000 C   0  0
   19.0620   -0.9550    0.0000 C   0  0
   19.7770   -0.5430    0.0000 C   0  0
   20.4910   -0.9550    0.0000 C   0  0
   20.4910   -1.7800    0.0000 C   0  0
   21.2060   -2.1930    0.0000 C   0  0
   21.2060   -3.0180    0.0000 C   0  0
   20.4910   -3.4300    0.0000 C   0  0
   20.4910   -4.2550    0.0000 C   0  0
   19.7770   -4.6680    0.0000 C   0  0
   19.7770   -5.4930    0.0000 C   0  0
   20.4910   -5.9050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(16:0/20:4(5Z,8Z,11Z,14Z))
LMGP04010036

> <Source_Id>
HMDB10580
LMGP04010036

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PG(16:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17187

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   38.5800   -7.3440    0.0000 C   0  0
   38.5800   -6.5180    0.0000 C   0  0  1  0  0  0
   37.8650   -6.1060    0.0000 C   0  0
   39.2940   -7.7560    0.0000 O   0  0
   37.1510   -6.5180    0.0000 O   0  0
   39.2940   -6.1060    0.0000 O   0  0
   39.2940   -8.5810    0.0000 P   0  0
   38.4690   -8.5810    0.0000 O   0  0
   40.1190   -8.5810    0.0000 O   0  0
   39.2940   -9.4060    0.0000 O   0  0
   40.0080   -9.8180    0.0000 C   0  0
   40.0080  -10.6440    0.0000 C   0  0  2  0  0  0
   40.7230  -11.0560    0.0000 C   0  0
   40.7230  -11.8810    0.0000 O   0  0
   39.2940  -11.0560    0.0000 O   0  0
   25.7190   -6.5180    0.0000 C   0  0
   26.4340   -6.1060    0.0000 C   0  0
   27.1480   -6.5180    0.0000 C   0  0
   27.8620   -6.1060    0.0000 C   0  0
   28.5770   -6.5180    0.0000 C   0  0
   29.2910   -6.1060    0.0000 C   0  0
   30.0060   -6.5180    0.0000 C   0  0
   30.7200   -6.1060    0.0000 C   0  0
   31.4350   -6.5180    0.0000 C   0  0
   32.1490   -6.1060    0.0000 C   0  0
   32.8640   -6.5180    0.0000 C   0  0
   33.5780   -6.1060    0.0000 C   0  0
   34.2930   -6.5180    0.0000 C   0  0
   35.0070   -6.1060    0.0000 C   0  0
   35.7220   -6.5180    0.0000 C   0  0
   36.4360   -6.1060    0.0000 C   0  0
   36.4360   -5.2810    0.0000 O   0  0
   44.2950   -4.8680    0.0000 C   0  0
   43.5810   -5.2810    0.0000 C   0  0
   42.8660   -4.8680    0.0000 C   0  0
   42.8660   -4.0440    0.0000 C   0  0
   42.1520   -3.6310    0.0000 C   0  0
   42.1520   -2.8060    0.0000 C   0  0
   42.8660   -2.3940    0.0000 C   0  0
   43.5810   -2.8060    0.0000 C   0  0
   44.2950   -2.3940    0.0000 C   0  0
   45.0100   -2.8060    0.0000 C   0  0
   45.0100   -3.6310    0.0000 C   0  0
   45.7240   -4.0440    0.0000 C   0  0
   45.7240   -4.8680    0.0000 C   0  0
   45.0100   -5.2810    0.0000 C   0  0
   45.0100   -6.1060    0.0000 C   0  0
   44.2950   -6.5180    0.0000 C   0  0
   43.5810   -6.1060    0.0000 C   0  0
   42.8660   -6.5180    0.0000 C   0  0
   42.1520   -6.1060    0.0000 C   0  0
   41.4370   -6.5180    0.0000 C   0  0
   40.7230   -6.1060    0.0000 C   0  0
   40.0080   -6.5180    0.0000 C   0  0
   40.0080   -7.3440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10581

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17188

> <Molecular_Formula>
C44H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.541087

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.7880   -7.3730    0.0000 C   0  0
   18.0740   -6.9610    0.0000 C   0  0  1  0  0  0
   17.3600   -7.3730    0.0000 C   0  0
   19.5030   -6.9610    0.0000 O   0  0
   16.6450   -6.9610    0.0000 O   0  0
   18.0740   -6.1360    0.0000 O   0  0
   20.2170   -7.3730    0.0000 P   0  0
   20.6300   -6.6590    0.0000 O   0  0
   19.8050   -8.0880    0.0000 O   0  0
   20.9320   -7.7860    0.0000 O   0  0
   21.6460   -7.3730    0.0000 C   0  0
   22.3610   -7.7860    0.0000 C   0  0  2  0  0  0
   23.0750   -7.3730    0.0000 C   0  0
   23.7900   -7.7860    0.0000 O   0  0
   22.3610   -8.6110    0.0000 O   0  0
    5.2140   -6.9610    0.0000 C   0  0
    5.9280   -7.3730    0.0000 C   0  0
    6.6420   -6.9610    0.0000 C   0  0
    7.3570   -7.3730    0.0000 C   0  0
    8.0710   -6.9610    0.0000 C   0  0
    8.7860   -7.3730    0.0000 C   0  0
    9.5000   -6.9610    0.0000 C   0  0
   10.2150   -7.3730    0.0000 C   0  0
   10.9290   -6.9610    0.0000 C   0  0
   11.6440   -7.3730    0.0000 C   0  0
   12.3580   -6.9610    0.0000 C   0  0
   13.0730   -7.3730    0.0000 C   0  0
   13.7870   -6.9610    0.0000 C   0  0
   14.5020   -7.3730    0.0000 C   0  0
   15.2160   -6.9610    0.0000 C   0  0
   15.9300   -7.3730    0.0000 C   0  0
   15.9300   -8.1980    0.0000 O   0  0
   12.3580    1.2890    0.0000 C   0  0
   12.3580    0.4640    0.0000 C   0  0
   13.0730    0.0520    0.0000 C   0  0
   13.0730   -0.7730    0.0000 C   0  0
   13.7870   -1.1860    0.0000 C   0  0
   13.7870   -2.0110    0.0000 C   0  0
   13.0730   -2.4230    0.0000 C   0  0
   12.3580   -2.0110    0.0000 C   0  0
   11.6440   -2.4230    0.0000 C   0  0
   11.6440   -3.2480    0.0000 C   0  0
   12.3580   -3.6610    0.0000 C   0  0
   12.3580   -4.4860    0.0000 C   0  0
   13.0730   -4.8980    0.0000 C   0  0
   13.7870   -4.4860    0.0000 C   0  0
   13.7870   -3.6610    0.0000 C   0  0
   14.5020   -3.2480    0.0000 C   0  0
   15.2160   -3.6610    0.0000 C   0  0
   15.9300   -3.2480    0.0000 C   0  0
   16.6450   -3.6610    0.0000 C   0  0
   16.6450   -4.4860    0.0000 C   0  0
   17.3600   -4.8980    0.0000 C   0  0
   17.3600   -5.7230    0.0000 C   0  0
   16.6450   -6.1360    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10582

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17189

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   36.3420   -4.7290    0.0000 C   0  0
   36.3420   -3.9040    0.0000 C   0  0  1  0  0  0
   35.6270   -3.4920    0.0000 C   0  0
   37.0560   -5.1420    0.0000 O   0  0
   34.9130   -3.9040    0.0000 O   0  0
   37.0560   -3.4920    0.0000 O   0  0
   37.0560   -5.9670    0.0000 P   0  0
   36.2310   -5.9670    0.0000 O   0  0
   37.8810   -5.9670    0.0000 O   0  0
   37.0560   -6.7920    0.0000 O   0  0
   37.7710   -7.2040    0.0000 C   0  0
   37.7710   -8.0290    0.0000 C   0  0  2  0  0  0
   38.4850   -8.4420    0.0000 C   0  0
   38.4850   -9.2670    0.0000 O   0  0
   37.0560   -8.4420    0.0000 O   0  0
   23.4810   -3.9040    0.0000 C   0  0
   24.1960   -3.4920    0.0000 C   0  0
   24.9100   -3.9040    0.0000 C   0  0
   25.6250   -3.4920    0.0000 C   0  0
   26.3390   -3.9040    0.0000 C   0  0
   27.0540   -3.4920    0.0000 C   0  0
   27.7680   -3.9040    0.0000 C   0  0
   28.4830   -3.4920    0.0000 C   0  0
   29.1970   -3.9040    0.0000 C   0  0
   29.9120   -3.4920    0.0000 C   0  0
   30.6260   -3.9040    0.0000 C   0  0
   31.3400   -3.4920    0.0000 C   0  0
   32.0550   -3.9040    0.0000 C   0  0
   32.7690   -3.4920    0.0000 C   0  0
   33.4840   -3.9040    0.0000 C   0  0
   34.1980   -3.4920    0.0000 C   0  0
   34.1980   -2.6670    0.0000 O   0  0
   40.6290   -2.2540    0.0000 C   0  0
   39.9140   -2.6670    0.0000 C   0  0
   39.2000   -2.2540    0.0000 C   0  0
   39.2000   -1.4290    0.0000 C   0  0
   39.9140   -1.0170    0.0000 C   0  0
   39.9140   -0.1920    0.0000 C   0  0
   40.6290    0.2210    0.0000 C   0  0
   41.3430   -0.1920    0.0000 C   0  0
   42.0580    0.2210    0.0000 C   0  0
   42.7720   -0.1920    0.0000 C   0  0
   42.7720   -1.0170    0.0000 C   0  0
   43.4860   -1.4290    0.0000 C   0  0
   43.4860   -2.2540    0.0000 C   0  0
   42.7720   -2.6670    0.0000 C   0  0
   42.7720   -3.4920    0.0000 C   0  0
   42.0580   -3.9040    0.0000 C   0  0
   41.3430   -3.4920    0.0000 C   0  0
   40.6290   -3.9040    0.0000 C   0  0
   39.9140   -3.4920    0.0000 C   0  0
   39.2000   -3.9040    0.0000 C   0  0
   38.4850   -3.4920    0.0000 C   0  0
   37.7710   -3.9040    0.0000 C   0  0
   37.7710   -4.7290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10583

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17190

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.5740   -8.1110    0.0000 C   0  0
   17.8590   -7.6990    0.0000 C   0  0  1  0  0  0
   17.1450   -8.1110    0.0000 C   0  0
   19.2880   -7.6990    0.0000 O   0  0
   16.4300   -7.6990    0.0000 O   0  0
   17.8590   -6.8740    0.0000 O   0  0
   20.0030   -8.1110    0.0000 P   0  0
   20.4150   -7.3970    0.0000 O   0  0
   19.5900   -8.8260    0.0000 O   0  0
   20.7170   -8.5240    0.0000 O   0  0
   21.4320   -8.1110    0.0000 C   0  0
   22.1460   -8.5240    0.0000 C   0  0  2  0  0  0
   22.8610   -8.1110    0.0000 C   0  0
   23.5750   -8.5240    0.0000 O   0  0
   22.1460   -9.3490    0.0000 O   0  0
    4.9990   -7.6990    0.0000 C   0  0
    5.7130   -8.1110    0.0000 C   0  0
    6.4280   -7.6990    0.0000 C   0  0
    7.1420   -8.1110    0.0000 C   0  0
    7.8570   -7.6990    0.0000 C   0  0
    8.5710   -8.1110    0.0000 C   0  0
    9.2860   -7.6990    0.0000 C   0  0
   10.0000   -8.1110    0.0000 C   0  0
   10.7150   -7.6990    0.0000 C   0  0
   11.4290   -8.1110    0.0000 C   0  0
   12.1440   -7.6990    0.0000 C   0  0
   12.8580   -8.1110    0.0000 C   0  0
   13.5730   -7.6990    0.0000 C   0  0
   14.2870   -8.1110    0.0000 C   0  0
   15.0020   -7.6990    0.0000 C   0  0
   15.7160   -8.1110    0.0000 C   0  0
   15.7160   -8.9360    0.0000 O   0  0
   13.5730    0.5510    0.0000 C   0  0
   13.5730   -0.2740    0.0000 C   0  0
   14.2870   -0.6860    0.0000 C   0  0
   14.2870   -1.5110    0.0000 C   0  0
   13.5730   -1.9240    0.0000 C   0  0
   13.5730   -2.7490    0.0000 C   0  0
   12.8580   -3.1610    0.0000 C   0  0
   12.1440   -2.7490    0.0000 C   0  0
   11.4290   -3.1610    0.0000 C   0  0
   11.4290   -3.9860    0.0000 C   0  0
   12.1440   -4.3990    0.0000 C   0  0
   12.1440   -5.2240    0.0000 C   0  0
   12.8580   -5.6360    0.0000 C   0  0
   13.5730   -5.2240    0.0000 C   0  0
   13.5730   -4.3990    0.0000 C   0  0
   14.2870   -3.9860    0.0000 C   0  0
   15.0020   -4.3990    0.0000 C   0  0
   15.7160   -3.9860    0.0000 C   0  0
   16.4300   -4.3990    0.0000 C   0  0
   16.4300   -5.2240    0.0000 C   0  0
   17.1450   -5.6360    0.0000 C   0  0
   17.1450   -6.4610    0.0000 C   0  0
   16.4300   -6.8740    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10584

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17191

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   30.5150  -13.5000    0.0000 C   0  0
   30.5150  -14.3250    0.0000 C   0  0  1  0  0  0
   29.8000  -14.7370    0.0000 C   0  0
   29.8000  -13.0870    0.0000 O   0  0
   29.0860  -14.3250    0.0000 O   0  0
   31.2290  -14.7370    0.0000 O   0  0
   29.8000  -12.2620    0.0000 P   0  0
   30.6250  -12.2620    0.0000 O   0  0
   28.9750  -12.2620    0.0000 O   0  0
   29.8000  -11.4370    0.0000 O   0  0
   29.0860  -11.0250    0.0000 C   0  0
   29.0860  -10.2000    0.0000 C   0  0  2  0  0  0
   28.3710   -9.7870    0.0000 C   0  0
   28.3710   -8.9620    0.0000 O   0  0
   29.8000   -9.7870    0.0000 O   0  0
   26.9420  -15.5620    0.0000 C   0  0
   26.2280  -15.9750    0.0000 C   0  0
   25.5140  -15.5620    0.0000 C   0  0
   24.7990  -15.9750    0.0000 C   0  0
   24.0840  -15.5620    0.0000 C   0  0
   23.3700  -15.9750    0.0000 C   0  0
   22.6560  -15.5620    0.0000 C   0  0
   22.6560  -14.7370    0.0000 C   0  0
   23.3700  -14.3250    0.0000 C   0  0
   24.0840  -14.7370    0.0000 C   0  0
   24.7990  -14.3250    0.0000 C   0  0
   25.5140  -14.7370    0.0000 C   0  0
   26.2280  -14.3250    0.0000 C   0  0
   26.9420  -14.7370    0.0000 C   0  0
   27.6570  -14.3250    0.0000 C   0  0
   28.3710  -14.7370    0.0000 C   0  0
   28.3710  -15.5620    0.0000 O   0  0
   42.6610  -14.7370    0.0000 C   0  0
   41.9460  -14.3250    0.0000 C   0  0
   41.2320  -14.7370    0.0000 C   0  0
   40.5170  -14.3250    0.0000 C   0  0
   39.8030  -14.7370    0.0000 C   0  0
   39.0880  -14.3250    0.0000 C   0  0
   38.3740  -14.7370    0.0000 C   0  0
   37.6600  -14.3250    0.0000 C   0  0
   36.9450  -14.7370    0.0000 C   0  0
   36.2310  -14.3250    0.0000 C   0  0
   35.5160  -14.7370    0.0000 C   0  0
   34.8020  -14.3250    0.0000 C   0  0
   34.0870  -14.7370    0.0000 C   0  0
   33.3730  -14.3250    0.0000 C   0  0
   32.6580  -14.7370    0.0000 C   0  0
   31.9440  -14.3250    0.0000 C   0  0
   31.9440  -13.5000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/16:0)

> <Source_Id>
HMDB10585

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17192

> <Molecular_Formula>
C38H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.494137

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
   30.0810  -10.3720    0.0000 C   0  0
   30.0810   -9.5470    0.0000 C   0  0  1  0  0  0
   29.3670   -9.1350    0.0000 C   0  0
   30.7960  -10.7850    0.0000 O   0  0
   28.6520   -9.5470    0.0000 O   0  0
   30.7960   -9.1350    0.0000 O   0  0
   30.7960  -11.6100    0.0000 P   0  0
   29.9710  -11.6100    0.0000 O   0  0
   31.6210  -11.6100    0.0000 O   0  0
   30.7960  -12.4350    0.0000 O   0  0
   31.5100  -12.8470    0.0000 C   0  0
   31.5100  -13.6720    0.0000 C   0  0  2  0  0  0
   32.2240  -14.0850    0.0000 C   0  0
   32.2240  -14.9100    0.0000 O   0  0
   30.7960  -14.0850    0.0000 O   0  0
   23.6510  -13.2600    0.0000 C   0  0
   22.9360  -12.8470    0.0000 C   0  0
   22.9360  -12.0220    0.0000 C   0  0
   22.2220  -11.6100    0.0000 C   0  0
   22.2220  -10.7850    0.0000 C   0  0
   21.5070  -10.3720    0.0000 C   0  0
   21.5070   -9.5470    0.0000 C   0  0
   22.2220   -9.1350    0.0000 C   0  0
   22.9360   -9.5470    0.0000 C   0  0
   23.6510   -9.1350    0.0000 C   0  0
   24.3650   -9.5470    0.0000 C   0  0
   25.0800   -9.1350    0.0000 C   0  0
   25.7940   -9.5470    0.0000 C   0  0
   26.5090   -9.1350    0.0000 C   0  0
   27.2230   -9.5470    0.0000 C   0  0
   27.9380   -9.1350    0.0000 C   0  0
   27.9380   -8.3100    0.0000 O   0  0
   35.7970   -5.4220    0.0000 C   0  0
   36.5110   -5.8350    0.0000 C   0  0
   36.5110   -6.6600    0.0000 C   0  0
   37.2260   -7.0720    0.0000 C   0  0
   37.2260   -7.8970    0.0000 C   0  0
   37.9400   -8.3100    0.0000 C   0  0
   37.9400   -9.1350    0.0000 C   0  0
   37.2260   -9.5470    0.0000 C   0  0
   36.5110   -9.1350    0.0000 C   0  0
   35.7970   -9.5470    0.0000 C   0  0
   35.0820   -9.1350    0.0000 C   0  0
   34.3680   -9.5470    0.0000 C   0  0
   33.6540   -9.1350    0.0000 C   0  0
   32.9390   -9.5470    0.0000 C   0  0
   32.2240   -9.1350    0.0000 C   0  0
   31.5100   -9.5470    0.0000 C   0  0
   31.5100  -10.3720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 48  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10586

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17193

> <Molecular_Formula>
C38H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.478487

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.4120  -11.3720    0.0000 C   0  0
   29.4120  -12.1980    0.0000 C   0  0  1  0  0  0
   28.6980  -12.6100    0.0000 C   0  0
   28.6980  -10.9600    0.0000 O   0  0
   27.9830  -12.1980    0.0000 O   0  0
   30.1270  -12.6100    0.0000 O   0  0
   28.6980  -10.1350    0.0000 P   0  0
   29.5230  -10.1350    0.0000 O   0  0
   27.8730  -10.1350    0.0000 O   0  0
   28.6980   -9.3100    0.0000 O   0  0
   27.9830   -8.8980    0.0000 C   0  0
   27.9830   -8.0720    0.0000 C   0  0  2  0  0  0
   27.2690   -7.6600    0.0000 C   0  0
   27.2690   -6.8350    0.0000 O   0  0
   28.6980   -7.6600    0.0000 O   0  0
   25.8400  -13.4350    0.0000 C   0  0
   25.1250  -13.8480    0.0000 C   0  0
   24.4110  -13.4350    0.0000 C   0  0
   23.6960  -13.8480    0.0000 C   0  0
   22.9820  -13.4350    0.0000 C   0  0
   22.2680  -13.8480    0.0000 C   0  0
   21.5530  -13.4350    0.0000 C   0  0
   21.5530  -12.6100    0.0000 C   0  0
   22.2680  -12.1980    0.0000 C   0  0
   22.9820  -12.6100    0.0000 C   0  0
   23.6960  -12.1980    0.0000 C   0  0
   24.4110  -12.6100    0.0000 C   0  0
   25.1250  -12.1980    0.0000 C   0  0
   25.8400  -12.6100    0.0000 C   0  0
   26.5540  -12.1980    0.0000 C   0  0
   27.2690  -12.6100    0.0000 C   0  0
   27.2690  -13.4350    0.0000 O   0  0
   42.9870  -12.6100    0.0000 C   0  0
   42.2730  -12.1980    0.0000 C   0  0
   41.5580  -12.6100    0.0000 C   0  0
   40.8440  -12.1980    0.0000 C   0  0
   40.1290  -12.6100    0.0000 C   0  0
   39.4150  -12.1980    0.0000 C   0  0
   38.7000  -12.6100    0.0000 C   0  0
   37.9860  -12.1980    0.0000 C   0  0
   37.2710  -12.6100    0.0000 C   0  0
   36.5570  -12.1980    0.0000 C   0  0
   35.8420  -12.6100    0.0000 C   0  0
   35.1280  -12.1980    0.0000 C   0  0
   34.4140  -12.6100    0.0000 C   0  0
   33.6990  -12.1980    0.0000 C   0  0
   32.9850  -12.6100    0.0000 C   0  0
   32.2700  -12.1980    0.0000 C   0  0
   31.5560  -12.6100    0.0000 C   0  0
   30.8410  -12.1980    0.0000 C   0  0
   30.8410  -11.3720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/18:0)

> <Source_Id>
HMDB10587

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17194

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.9220   -9.2350    0.0000 C   0  0
   28.9220   -8.4100    0.0000 C   0  0  1  0  0  0
   28.2080   -7.9980    0.0000 C   0  0
   29.6370   -9.6480    0.0000 O   0  0
   27.4930   -8.4100    0.0000 O   0  0
   29.6370   -7.9980    0.0000 O   0  0
   29.6370  -10.4730    0.0000 P   0  0
   28.8120  -10.4730    0.0000 O   0  0
   30.4620  -10.4730    0.0000 O   0  0
   29.6370  -11.2980    0.0000 O   0  0
   30.3510  -11.7100    0.0000 C   0  0
   30.3510  -12.5350    0.0000 C   0  0  2  0  0  0
   31.0660  -12.9480    0.0000 C   0  0
   31.0660  -13.7730    0.0000 O   0  0
   29.6370  -12.9480    0.0000 O   0  0
   22.4920  -12.1230    0.0000 C   0  0
   21.7780  -11.7100    0.0000 C   0  0
   21.7780  -10.8850    0.0000 C   0  0
   21.0630  -10.4730    0.0000 C   0  0
   21.0630   -9.6480    0.0000 C   0  0
   20.3490   -9.2350    0.0000 C   0  0
   20.3490   -8.4100    0.0000 C   0  0
   21.0630   -7.9980    0.0000 C   0  0
   21.7780   -8.4100    0.0000 C   0  0
   22.4920   -7.9980    0.0000 C   0  0
   23.2070   -8.4100    0.0000 C   0  0
   23.9210   -7.9980    0.0000 C   0  0
   24.6360   -8.4100    0.0000 C   0  0
   25.3500   -7.9980    0.0000 C   0  0
   26.0640   -8.4100    0.0000 C   0  0
   26.7790   -7.9980    0.0000 C   0  0
   26.7790   -7.1730    0.0000 O   0  0
   36.0670   -4.2850    0.0000 C   0  0
   36.7820   -4.6980    0.0000 C   0  0
   36.7820   -5.5230    0.0000 C   0  0
   37.4960   -5.9350    0.0000 C   0  0
   37.4960   -6.7600    0.0000 C   0  0
   38.2100   -7.1730    0.0000 C   0  0
   38.2100   -7.9980    0.0000 C   0  0
   37.4960   -8.4100    0.0000 C   0  0
   36.7820   -7.9980    0.0000 C   0  0
   36.0670   -8.4100    0.0000 C   0  0
   35.3530   -7.9980    0.0000 C   0  0
   34.6380   -8.4100    0.0000 C   0  0
   33.9240   -7.9980    0.0000 C   0  0
   33.2090   -8.4100    0.0000 C   0  0
   32.4950   -7.9980    0.0000 C   0  0
   31.7800   -8.4100    0.0000 C   0  0
   31.0660   -7.9980    0.0000 C   0  0
   30.3510   -8.4100    0.0000 C   0  0
   30.3510   -9.2350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10588

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17195

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.8860   -7.7780    0.0000 C   0  0
   28.8860   -6.9530    0.0000 C   0  0  1  0  0  0
   28.1720   -6.5410    0.0000 C   0  0
   29.6010   -8.1910    0.0000 O   0  0
   27.4580   -6.9530    0.0000 O   0  0
   29.6010   -6.5410    0.0000 O   0  0
   29.6010   -9.0160    0.0000 P   0  0
   28.7760   -9.0160    0.0000 O   0  0
   30.4260   -9.0160    0.0000 O   0  0
   29.6010   -9.8410    0.0000 O   0  0
   30.3150  -10.2530    0.0000 C   0  0
   30.3150  -11.0780    0.0000 C   0  0  2  0  0  0
   31.0300  -11.4910    0.0000 C   0  0
   31.0300  -12.3160    0.0000 O   0  0
   29.6010  -11.4910    0.0000 O   0  0
   22.4560  -10.6660    0.0000 C   0  0
   21.7420  -10.2530    0.0000 C   0  0
   21.7420   -9.4280    0.0000 C   0  0
   21.0270   -9.0160    0.0000 C   0  0
   21.0270   -8.1910    0.0000 C   0  0
   20.3130   -7.7780    0.0000 C   0  0
   20.3130   -6.9530    0.0000 C   0  0
   21.0270   -6.5410    0.0000 C   0  0
   21.7420   -6.9530    0.0000 C   0  0
   22.4560   -6.5410    0.0000 C   0  0
   23.1710   -6.9530    0.0000 C   0  0
   23.8850   -6.5410    0.0000 C   0  0
   24.6000   -6.9530    0.0000 C   0  0
   25.3140   -6.5410    0.0000 C   0  0
   26.0280   -6.9530    0.0000 C   0  0
   26.7430   -6.5410    0.0000 C   0  0
   26.7430   -5.7160    0.0000 O   0  0
   33.8880   -1.5910    0.0000 C   0  0
   34.6020   -2.0030    0.0000 C   0  0
   34.6020   -2.8280    0.0000 C   0  0
   35.3170   -3.2410    0.0000 C   0  0
   35.3170   -4.0660    0.0000 C   0  0
   36.0310   -4.4780    0.0000 C   0  0
   36.0310   -5.3030    0.0000 C   0  0
   36.7460   -5.7160    0.0000 C   0  0
   36.7460   -6.5410    0.0000 C   0  0
   36.0310   -6.9530    0.0000 C   0  0
   35.3170   -6.5410    0.0000 C   0  0
   34.6020   -6.9530    0.0000 C   0  0
   33.8880   -6.5410    0.0000 C   0  0
   33.1730   -6.9530    0.0000 C   0  0
   32.4590   -6.5410    0.0000 C   0  0
   31.7440   -6.9530    0.0000 C   0  0
   31.0300   -6.5410    0.0000 C   0  0
   30.3150   -6.9530    0.0000 C   0  0
   30.3150   -7.7780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10589

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17196

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   27.8810   -7.8750    0.0000 C   0  0
   27.8810   -7.0500    0.0000 C   0  0  1  0  0  0
   27.1670   -6.6380    0.0000 C   0  0
   28.5960   -8.2880    0.0000 O   0  0
   26.4520   -7.0500    0.0000 O   0  0
   28.5960   -6.6380    0.0000 O   0  0
   28.5960   -9.1120    0.0000 P   0  0
   27.7710   -9.1120    0.0000 O   0  0
   29.4210   -9.1120    0.0000 O   0  0
   28.5960   -9.9380    0.0000 O   0  0
   29.3100  -10.3500    0.0000 C   0  0
   29.3100  -11.1750    0.0000 C   0  0  2  0  0  0
   30.0240  -11.5880    0.0000 C   0  0
   30.0240  -12.4120    0.0000 O   0  0
   28.5960  -11.5880    0.0000 O   0  0
   21.4510  -10.7620    0.0000 C   0  0
   20.7360  -10.3500    0.0000 C   0  0
   20.7360   -9.5250    0.0000 C   0  0
   20.0220   -9.1120    0.0000 C   0  0
   20.0220   -8.2880    0.0000 C   0  0
   19.3070   -7.8750    0.0000 C   0  0
   19.3070   -7.0500    0.0000 C   0  0
   20.0220   -6.6380    0.0000 C   0  0
   20.7360   -7.0500    0.0000 C   0  0
   21.4510   -6.6380    0.0000 C   0  0
   22.1650   -7.0500    0.0000 C   0  0
   22.8800   -6.6380    0.0000 C   0  0
   23.5940   -7.0500    0.0000 C   0  0
   24.3090   -6.6380    0.0000 C   0  0
   25.0230   -7.0500    0.0000 C   0  0
   25.7380   -6.6380    0.0000 C   0  0
   25.7380   -5.8120    0.0000 O   0  0
   32.8820   -4.1620    0.0000 C   0  0
   33.5970   -4.5750    0.0000 C   0  0
   34.3110   -4.1620    0.0000 C   0  0
   35.0260   -4.5750    0.0000 C   0  0
   35.7400   -4.1620    0.0000 C   0  0
   36.4550   -4.5750    0.0000 C   0  0
   36.4550   -5.4000    0.0000 C   0  0
   35.7400   -5.8120    0.0000 C   0  0
   35.7400   -6.6380    0.0000 C   0  0
   35.0260   -7.0500    0.0000 C   0  0
   34.3110   -6.6380    0.0000 C   0  0
   33.5970   -7.0500    0.0000 C   0  0
   32.8820   -6.6380    0.0000 C   0  0
   32.1680   -7.0500    0.0000 C   0  0
   31.4530   -6.6380    0.0000 C   0  0
   30.7390   -7.0500    0.0000 C   0  0
   30.0240   -6.6380    0.0000 C   0  0
   29.3100   -7.0500    0.0000 C   0  0
   29.3100   -7.8750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10590

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17197

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   16.7410  -11.9100    0.0000 C   0  0
   16.0260  -12.3230    0.0000 C   0  0  1  0  0  0
   15.3120  -11.9100    0.0000 C   0  0
   17.4550  -12.3230    0.0000 O   0  0
   14.5980  -12.3230    0.0000 O   0  0
   16.0260  -13.1480    0.0000 O   0  0
   18.1700  -11.9100    0.0000 P   0  0
   18.5820  -12.6250    0.0000 O   0  0
   17.7570  -11.1960    0.0000 O   0  0
   18.8840  -11.4980    0.0000 O   0  0
   19.5990  -11.9100    0.0000 C   0  0
   20.3130  -11.4980    0.0000 C   0  0  2  0  0  0
   21.0280  -11.9100    0.0000 C   0  0
   21.7420  -11.4980    0.0000 O   0  0
   20.3130  -10.6730    0.0000 O   0  0
    9.5960  -16.0350    0.0000 C   0  0
    8.8820  -15.6230    0.0000 C   0  0
    8.8820  -14.7980    0.0000 C   0  0
    8.1670  -14.3860    0.0000 C   0  0
    8.1670  -13.5600    0.0000 C   0  0
    7.4530  -13.1480    0.0000 C   0  0
    7.4530  -12.3230    0.0000 C   0  0
    8.1670  -11.9100    0.0000 C   0  0
    8.8820  -12.3230    0.0000 C   0  0
    9.5960  -11.9100    0.0000 C   0  0
   10.3110  -12.3230    0.0000 C   0  0
   11.0250  -11.9100    0.0000 C   0  0
   11.7400  -12.3230    0.0000 C   0  0
   12.4540  -11.9100    0.0000 C   0  0
   13.1690  -12.3230    0.0000 C   0  0
   13.8830  -11.9100    0.0000 C   0  0
   13.8830  -11.0860    0.0000 O   0  0
   18.1700  -14.3860    0.0000 C   0  0
   18.8840  -14.7980    0.0000 C   0  0
   19.5990  -14.3860    0.0000 C   0  0
   20.3130  -14.7980    0.0000 C   0  0
   21.0280  -14.3860    0.0000 C   0  0
   21.7420  -14.7980    0.0000 C   0  0
   21.7420  -15.6230    0.0000 C   0  0
   21.0280  -16.0350    0.0000 C   0  0
   21.0280  -16.8600    0.0000 C   0  0
   20.3130  -17.2730    0.0000 C   0  0
   19.5990  -16.8600    0.0000 C   0  0
   18.8840  -17.2730    0.0000 C   0  0
   18.1700  -16.8600    0.0000 C   0  0
   18.1700  -16.0350    0.0000 C   0  0
   17.4550  -15.6230    0.0000 C   0  0
   17.4550  -14.7980    0.0000 C   0  0
   16.7410  -14.3860    0.0000 C   0  0
   16.7410  -13.5600    0.0000 C   0  0
   17.4550  -13.1480    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10591

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17198

> <Molecular_Formula>
C40H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.478487

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.0680   -7.9910    0.0000 C   0  0
   28.0680   -7.1660    0.0000 C   0  0  1  0  0  0
   27.3530   -6.7540    0.0000 C   0  0
   28.7820   -8.4040    0.0000 O   0  0
   26.6390   -7.1660    0.0000 O   0  0
   28.7820   -6.7540    0.0000 O   0  0
   28.7820   -9.2290    0.0000 P   0  0
   27.9570   -9.2290    0.0000 O   0  0
   29.6070   -9.2290    0.0000 O   0  0
   28.7820  -10.0540    0.0000 O   0  0
   29.4970  -10.4660    0.0000 C   0  0
   29.4970  -11.2910    0.0000 C   0  0  2  0  0  0
   30.2110  -11.7040    0.0000 C   0  0
   30.2110  -12.5290    0.0000 O   0  0
   28.7820  -11.7040    0.0000 O   0  0
   21.6380  -10.8790    0.0000 C   0  0
   20.9230  -10.4660    0.0000 C   0  0
   20.9230   -9.6410    0.0000 C   0  0
   20.2090   -9.2290    0.0000 C   0  0
   20.2090   -8.4040    0.0000 C   0  0
   19.4940   -7.9910    0.0000 C   0  0
   19.4940   -7.1660    0.0000 C   0  0
   20.2090   -6.7540    0.0000 C   0  0
   20.9230   -7.1660    0.0000 C   0  0
   21.6380   -6.7540    0.0000 C   0  0
   22.3520   -7.1660    0.0000 C   0  0
   23.0660   -6.7540    0.0000 C   0  0
   23.7810   -7.1660    0.0000 C   0  0
   24.4950   -6.7540    0.0000 C   0  0
   25.2100   -7.1660    0.0000 C   0  0
   25.9240   -6.7540    0.0000 C   0  0
   25.9240   -5.9290    0.0000 O   0  0
   33.7840   -3.0410    0.0000 C   0  0
   34.4980   -3.4540    0.0000 C   0  0
   35.2120   -3.0410    0.0000 C   0  0
   35.9270   -3.4540    0.0000 C   0  0
   35.9270   -4.2790    0.0000 C   0  0
   36.6410   -4.6910    0.0000 C   0  0
   36.6410   -5.5160    0.0000 C   0  0
   35.9270   -5.9290    0.0000 C   0  0
   35.9270   -6.7540    0.0000 C   0  0
   35.2120   -7.1660    0.0000 C   0  0
   34.4980   -6.7540    0.0000 C   0  0
   33.7840   -7.1660    0.0000 C   0  0
   33.0690   -6.7540    0.0000 C   0  0
   32.3550   -7.1660    0.0000 C   0  0
   31.6400   -6.7540    0.0000 C   0  0
   30.9260   -7.1660    0.0000 C   0  0
   30.2110   -6.7540    0.0000 C   0  0
   29.4970   -7.1660    0.0000 C   0  0
   29.4970   -7.9910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10592

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17199

> <Molecular_Formula>
C40H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.478487

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.1360  -11.2060    0.0000 C   0  0
   16.4220  -11.6190    0.0000 C   0  0  1  0  0  0
   15.7070  -11.2060    0.0000 C   0  0
   17.8510  -11.6190    0.0000 O   0  0
   14.9930  -11.6190    0.0000 O   0  0
   16.4220  -12.4440    0.0000 O   0  0
   18.5650  -11.2060    0.0000 P   0  0
   18.9780  -11.9210    0.0000 O   0  0
   18.1530  -10.4920    0.0000 O   0  0
   19.2800  -10.7940    0.0000 O   0  0
   19.9940  -11.2060    0.0000 C   0  0
   20.7090  -10.7940    0.0000 C   0  0  2  0  0  0
   21.4230  -11.2060    0.0000 C   0  0
   22.1380  -10.7940    0.0000 O   0  0
   20.7090   -9.9690    0.0000 O   0  0
    9.9920  -15.3310    0.0000 C   0  0
    9.2770  -14.9190    0.0000 C   0  0
    9.2770  -14.0940    0.0000 C   0  0
    8.5630  -13.6810    0.0000 C   0  0
    8.5630  -12.8560    0.0000 C   0  0
    7.8480  -12.4440    0.0000 C   0  0
    7.8480  -11.6190    0.0000 C   0  0
    8.5630  -11.2060    0.0000 C   0  0
    9.2770  -11.6190    0.0000 C   0  0
    9.9920  -11.2060    0.0000 C   0  0
   10.7060  -11.6190    0.0000 C   0  0
   11.4210  -11.2060    0.0000 C   0  0
   12.1350  -11.6190    0.0000 C   0  0
   12.8500  -11.2060    0.0000 C   0  0
   13.5640  -11.6190    0.0000 C   0  0
   14.2780  -11.2060    0.0000 C   0  0
   14.2780  -10.3810    0.0000 O   0  0
   22.8520  -16.1560    0.0000 C   0  0
   22.1380  -16.5690    0.0000 C   0  0
   21.4230  -16.1560    0.0000 C   0  0
   20.7090  -16.5690    0.0000 C   0  0
   19.9940  -16.1560    0.0000 C   0  0
   19.2800  -16.5690    0.0000 C   0  0
   18.5650  -16.1560    0.0000 C   0  0
   17.8510  -16.5690    0.0000 C   0  0
   17.8510  -17.3940    0.0000 C   0  0
   17.1360  -17.8060    0.0000 C   0  0
   16.4220  -17.3940    0.0000 C   0  0
   15.7070  -17.8060    0.0000 C   0  0
   14.9930  -17.3940    0.0000 C   0  0
   14.9930  -16.5690    0.0000 C   0  0
   14.2780  -16.1560    0.0000 C   0  0
   14.2780  -15.3310    0.0000 C   0  0
   14.9930  -14.9190    0.0000 C   0  0
   14.9930  -14.0940    0.0000 C   0  0
   15.7070  -13.6810    0.0000 C   0  0
   15.7070  -12.8560    0.0000 C   0  0
   14.9930  -12.4440    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10593

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17200

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.5390  -11.6390    0.0000 C   0  0
   28.5390  -12.4640    0.0000 C   0  0  1  0  0  0
   27.8250  -12.8770    0.0000 C   0  0
   27.8250  -11.2270    0.0000 O   0  0
   27.1100  -12.4640    0.0000 O   0  0
   29.2540  -12.8770    0.0000 O   0  0
   27.8250  -10.4020    0.0000 P   0  0
   28.6500  -10.4020    0.0000 O   0  0
   27.0000  -10.4020    0.0000 O   0  0
   27.8250   -9.5770    0.0000 O   0  0
   27.1100   -9.1640    0.0000 C   0  0
   27.1100   -8.3390    0.0000 C   0  0  2  0  0  0
   26.3960   -7.9270    0.0000 C   0  0
   26.3960   -7.1020    0.0000 O   0  0
   27.8250   -7.9270    0.0000 O   0  0
   24.9670  -13.7020    0.0000 C   0  0
   24.2520  -14.1140    0.0000 C   0  0
   23.5380  -13.7020    0.0000 C   0  0
   22.8230  -14.1140    0.0000 C   0  0
   22.1090  -13.7020    0.0000 C   0  0
   21.3940  -14.1140    0.0000 C   0  0
   20.6800  -13.7020    0.0000 C   0  0
   20.6800  -12.8770    0.0000 C   0  0
   21.3940  -12.4640    0.0000 C   0  0
   22.1090  -12.8770    0.0000 C   0  0
   22.8230  -12.4640    0.0000 C   0  0
   23.5380  -12.8770    0.0000 C   0  0
   24.2520  -12.4640    0.0000 C   0  0
   24.9670  -12.8770    0.0000 C   0  0
   25.6810  -12.4640    0.0000 C   0  0
   26.3960  -12.8770    0.0000 C   0  0
   26.3960  -13.7020    0.0000 O   0  0
   32.8260  -11.6390    0.0000 C   0  0
   33.5400  -11.2270    0.0000 C   0  0
   33.5400  -10.4020    0.0000 C   0  0
   34.2550   -9.9890    0.0000 C   0  0
   34.2550   -9.1640    0.0000 C   0  0
   34.9690   -8.7520    0.0000 C   0  0
   35.6840   -9.1640    0.0000 C   0  0
   35.6840   -9.9890    0.0000 C   0  0
   36.3980  -10.4020    0.0000 C   0  0
   36.3980  -11.2270    0.0000 C   0  0
   35.6840  -11.6390    0.0000 C   0  0
   35.6840  -12.4640    0.0000 C   0  0
   34.9690  -12.8770    0.0000 C   0  0
   34.2550  -12.4640    0.0000 C   0  0
   33.5400  -12.8770    0.0000 C   0  0
   32.8260  -12.4640    0.0000 C   0  0
   32.1120  -12.8770    0.0000 C   0  0
   31.3970  -12.4640    0.0000 C   0  0
   30.6830  -12.8770    0.0000 C   0  0
   29.9680  -12.4640    0.0000 C   0  0
   29.9680  -11.6390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10594

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17201

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.7020  -11.2910    0.0000 C   0  0
   15.9880  -11.7040    0.0000 C   0  0  1  0  0  0
   15.2740  -11.2910    0.0000 C   0  0
   17.4170  -11.7040    0.0000 O   0  0
   14.5590  -11.7040    0.0000 O   0  0
   15.9880  -12.5290    0.0000 O   0  0
   18.1310  -11.2910    0.0000 P   0  0
   18.5440  -12.0060    0.0000 O   0  0
   17.7190  -10.5770    0.0000 O   0  0
   18.8460  -10.8790    0.0000 O   0  0
   19.5600  -11.2910    0.0000 C   0  0
   20.2750  -10.8790    0.0000 C   0  0  2  0  0  0
   20.9890  -11.2910    0.0000 C   0  0
   21.7040  -10.8790    0.0000 O   0  0
   20.2750  -10.0540    0.0000 O   0  0
    9.5580  -15.4160    0.0000 C   0  0
    8.8430  -15.0040    0.0000 C   0  0
    8.8430  -14.1790    0.0000 C   0  0
    8.1290  -13.7660    0.0000 C   0  0
    8.1290  -12.9410    0.0000 C   0  0
    7.4140  -12.5290    0.0000 C   0  0
    7.4140  -11.7040    0.0000 C   0  0
    8.1290  -11.2910    0.0000 C   0  0
    8.8430  -11.7040    0.0000 C   0  0
    9.5580  -11.2910    0.0000 C   0  0
   10.2720  -11.7040    0.0000 C   0  0
   10.9870  -11.2910    0.0000 C   0  0
   11.7010  -11.7040    0.0000 C   0  0
   12.4160  -11.2910    0.0000 C   0  0
   13.1300  -11.7040    0.0000 C   0  0
   13.8440  -11.2910    0.0000 C   0  0
   13.8440  -10.4660    0.0000 O   0  0
   15.2740  -16.2410    0.0000 C   0  0
   15.2740  -15.4160    0.0000 C   0  0
   15.9880  -15.0040    0.0000 C   0  0
   16.7020  -15.4160    0.0000 C   0  0
   17.4170  -15.0040    0.0000 C   0  0
   18.1310  -15.4160    0.0000 C   0  0
   18.1310  -16.2410    0.0000 C   0  0
   17.4170  -16.6540    0.0000 C   0  0
   17.4170  -17.4790    0.0000 C   0  0
   16.7020  -17.8910    0.0000 C   0  0
   15.9880  -17.4790    0.0000 C   0  0
   15.2740  -17.8910    0.0000 C   0  0
   14.5590  -17.4790    0.0000 C   0  0
   14.5590  -16.6540    0.0000 C   0  0
   13.8440  -16.2410    0.0000 C   0  0
   13.8440  -15.4160    0.0000 C   0  0
   14.5590  -15.0040    0.0000 C   0  0
   14.5590  -14.1790    0.0000 C   0  0
   15.2740  -13.7660    0.0000 C   0  0
   15.2740  -12.9410    0.0000 C   0  0
   14.5590  -12.5290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10595

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17202

> <Molecular_Formula>
C42H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.494137

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   28.2120   -8.7880    0.0000 C   0  0
   28.2120   -7.9630    0.0000 C   0  0  1  0  0  0
   27.4980   -7.5500    0.0000 C   0  0
   28.9270   -9.2000    0.0000 O   0  0
   26.7840   -7.9630    0.0000 O   0  0
   28.9270   -7.5500    0.0000 O   0  0
   28.9270  -10.0250    0.0000 P   0  0
   28.1020  -10.0250    0.0000 O   0  0
   29.7520  -10.0250    0.0000 O   0  0
   28.9270  -10.8500    0.0000 O   0  0
   29.6420  -11.2630    0.0000 C   0  0
   29.6420  -12.0880    0.0000 C   0  0  2  0  0  0
   30.3560  -12.5000    0.0000 C   0  0
   30.3560  -13.3250    0.0000 O   0  0
   28.9270  -12.5000    0.0000 O   0  0
   21.7820  -11.6750    0.0000 C   0  0
   21.0680  -11.2630    0.0000 C   0  0
   21.0680  -10.4380    0.0000 C   0  0
   20.3530  -10.0250    0.0000 C   0  0
   20.3530   -9.2000    0.0000 C   0  0
   19.6390   -8.7880    0.0000 C   0  0
   19.6390   -7.9630    0.0000 C   0  0
   20.3530   -7.5500    0.0000 C   0  0
   21.0680   -7.9630    0.0000 C   0  0
   21.7820   -7.5500    0.0000 C   0  0
   22.4970   -7.9630    0.0000 C   0  0
   23.2110   -7.5500    0.0000 C   0  0
   23.9260   -7.9630    0.0000 C   0  0
   24.6400   -7.5500    0.0000 C   0  0
   25.3550   -7.9630    0.0000 C   0  0
   26.0690   -7.5500    0.0000 C   0  0
   26.0690   -6.7250    0.0000 O   0  0
   33.9280   -6.3130    0.0000 C   0  0
   33.2140   -6.7250    0.0000 C   0  0
   32.4990   -6.3130    0.0000 C   0  0
   32.4990   -5.4880    0.0000 C   0  0
   31.7850   -5.0750    0.0000 C   0  0
   31.7850   -4.2500    0.0000 C   0  0
   32.4990   -3.8380    0.0000 C   0  0
   33.2140   -4.2500    0.0000 C   0  0
   33.9280   -3.8380    0.0000 C   0  0
   34.6430   -4.2500    0.0000 C   0  0
   34.6430   -5.0750    0.0000 C   0  0
   35.3570   -5.4880    0.0000 C   0  0
   35.3570   -6.3130    0.0000 C   0  0
   34.6430   -6.7250    0.0000 C   0  0
   34.6430   -7.5500    0.0000 C   0  0
   33.9280   -7.9630    0.0000 C   0  0
   33.2140   -7.5500    0.0000 C   0  0
   32.4990   -7.9630    0.0000 C   0  0
   31.7850   -7.5500    0.0000 C   0  0
   31.0700   -7.9630    0.0000 C   0  0
   30.3560   -7.5500    0.0000 C   0  0
   29.6420   -7.9630    0.0000 C   0  0
   29.6420   -8.7880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10596

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17203

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.5340   -8.9710    0.0000 C   0  0
   14.8190   -9.3840    0.0000 C   0  0  1  0  0  0
   14.1050   -8.9710    0.0000 C   0  0
   16.2480   -9.3840    0.0000 O   0  0
   13.3900   -9.3840    0.0000 O   0  0
   14.8190  -10.2090    0.0000 O   0  0
   16.9630   -8.9710    0.0000 P   0  0
   17.3750   -9.6860    0.0000 O   0  0
   16.5500   -8.2570    0.0000 O   0  0
   17.6770   -8.5590    0.0000 O   0  0
   18.3920   -8.9710    0.0000 C   0  0
   19.1060   -8.5590    0.0000 C   0  0  2  0  0  0
   19.8200   -8.9710    0.0000 C   0  0
   20.5350   -8.5590    0.0000 O   0  0
   19.1060   -7.7340    0.0000 O   0  0
    2.6730  -10.6210    0.0000 C   0  0
    3.3880  -10.2090    0.0000 C   0  0
    4.1020  -10.6210    0.0000 C   0  0
    4.8170  -10.2090    0.0000 C   0  0
    5.5310  -10.6210    0.0000 C   0  0
    6.2460  -10.2090    0.0000 C   0  0
    6.2460   -9.3840    0.0000 C   0  0
    6.9600   -8.9710    0.0000 C   0  0
    7.6740   -9.3840    0.0000 C   0  0
    8.3890   -8.9710    0.0000 C   0  0
    9.1040   -9.3840    0.0000 C   0  0
    9.8180   -8.9710    0.0000 C   0  0
   10.5320   -9.3840    0.0000 C   0  0
   11.2470   -8.9710    0.0000 C   0  0
   11.9610   -9.3840    0.0000 C   0  0
   12.6760   -8.9710    0.0000 C   0  0
   12.6760   -8.1460    0.0000 O   0  0
   19.1060  -15.1590    0.0000 C   0  0
   18.3920  -15.5710    0.0000 C   0  0
   18.3920  -16.3960    0.0000 C   0  0
   17.6770  -16.8090    0.0000 C   0  0
   17.6770  -17.6340    0.0000 C   0  0
   16.9630  -18.0460    0.0000 C   0  0
   16.2480  -17.6340    0.0000 C   0  0
   16.2480  -16.8090    0.0000 C   0  0
   15.5340  -16.3960    0.0000 C   0  0
   15.5340  -15.5710    0.0000 C   0  0
   16.2480  -15.1590    0.0000 C   0  0
   16.2480  -14.3340    0.0000 C   0  0
   16.9630  -13.9210    0.0000 C   0  0
   17.6770  -14.3340    0.0000 C   0  0
   18.3920  -13.9210    0.0000 C   0  0
   18.3920  -13.0960    0.0000 C   0  0
   17.6770  -12.6840    0.0000 C   0  0
   16.9630  -13.0960    0.0000 C   0  0
   16.2480  -12.6840    0.0000 C   0  0
   16.2480  -11.8590    0.0000 C   0  0
   15.5340  -11.4460    0.0000 C   0  0
   15.5340  -10.6210    0.0000 C   0  0
   16.2480  -10.2090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10597

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17204

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.0190   -9.5820    0.0000 C   0  0
   29.0190   -8.7570    0.0000 C   0  0  1  0  0  0
   28.3050   -8.3440    0.0000 C   0  0
   29.7340   -9.9940    0.0000 O   0  0
   27.5900   -8.7570    0.0000 O   0  0
   29.7340   -8.3440    0.0000 O   0  0
   29.7340  -10.8190    0.0000 P   0  0
   28.9090  -10.8190    0.0000 O   0  0
   30.5590  -10.8190    0.0000 O   0  0
   29.7340  -11.6440    0.0000 O   0  0
   30.4480  -12.0570    0.0000 C   0  0
   30.4480  -12.8820    0.0000 C   0  0  2  0  0  0
   31.1630  -13.2940    0.0000 C   0  0
   31.1630  -14.1190    0.0000 O   0  0
   29.7340  -13.2940    0.0000 O   0  0
   22.5890  -12.4690    0.0000 C   0  0
   21.8750  -12.0570    0.0000 C   0  0
   21.8750  -11.2320    0.0000 C   0  0
   21.1600  -10.8190    0.0000 C   0  0
   21.1600   -9.9940    0.0000 C   0  0
   20.4460   -9.5820    0.0000 C   0  0
   20.4460   -8.7570    0.0000 C   0  0
   21.1600   -8.3440    0.0000 C   0  0
   21.8750   -8.7570    0.0000 C   0  0
   22.5890   -8.3440    0.0000 C   0  0
   23.3040   -8.7570    0.0000 C   0  0
   24.0180   -8.3440    0.0000 C   0  0
   24.7330   -8.7570    0.0000 C   0  0
   25.4470   -8.3440    0.0000 C   0  0
   26.1620   -8.7570    0.0000 C   0  0
   26.8760   -8.3440    0.0000 C   0  0
   26.8760   -7.5190    0.0000 O   0  0
   33.3060   -7.1070    0.0000 C   0  0
   32.5920   -7.5190    0.0000 C   0  0
   31.8770   -7.1070    0.0000 C   0  0
   31.8770   -6.2820    0.0000 C   0  0
   32.5920   -5.8690    0.0000 C   0  0
   32.5920   -5.0440    0.0000 C   0  0
   33.3060   -4.6320    0.0000 C   0  0
   34.0210   -5.0440    0.0000 C   0  0
   34.7350   -4.6320    0.0000 C   0  0
   35.4500   -5.0440    0.0000 C   0  0
   35.4500   -5.8690    0.0000 C   0  0
   36.1640   -6.2820    0.0000 C   0  0
   36.1640   -7.1070    0.0000 C   0  0
   35.4500   -7.5190    0.0000 C   0  0
   35.4500   -8.3440    0.0000 C   0  0
   34.7350   -8.7570    0.0000 C   0  0
   34.0210   -8.3440    0.0000 C   0  0
   33.3060   -8.7570    0.0000 C   0  0
   32.5920   -8.3440    0.0000 C   0  0
   31.8770   -8.7570    0.0000 C   0  0
   31.1630   -8.3440    0.0000 C   0  0
   30.4480   -8.7570    0.0000 C   0  0
   30.4480   -9.5820    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10598

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17205

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.8910  -11.8010    0.0000 C   0  0
   16.1760  -12.2140    0.0000 C   0  0  1  0  0  0
   15.4620  -11.8010    0.0000 C   0  0
   17.6050  -12.2140    0.0000 O   0  0
   14.7470  -12.2140    0.0000 O   0  0
   16.1760  -13.0390    0.0000 O   0  0
   18.3200  -11.8010    0.0000 P   0  0
   18.7320  -12.5160    0.0000 O   0  0
   17.9070  -11.0870    0.0000 O   0  0
   19.0340  -11.3890    0.0000 O   0  0
   19.7480  -11.8010    0.0000 C   0  0
   20.4630  -11.3890    0.0000 C   0  0  2  0  0  0
   21.1770  -11.8010    0.0000 C   0  0
   21.8920  -11.3890    0.0000 O   0  0
   20.4630  -10.5640    0.0000 O   0  0
    4.0300  -13.4510    0.0000 C   0  0
    4.7450  -13.0390    0.0000 C   0  0
    5.4590  -13.4510    0.0000 C   0  0
    6.1740  -13.0390    0.0000 C   0  0
    6.8880  -13.4510    0.0000 C   0  0
    7.6020  -13.0390    0.0000 C   0  0
    7.6020  -12.2140    0.0000 C   0  0
    8.3170  -11.8010    0.0000 C   0  0
    9.0310  -12.2140    0.0000 C   0  0
    9.7460  -11.8010    0.0000 C   0  0
   10.4600  -12.2140    0.0000 C   0  0
   11.1750  -11.8010    0.0000 C   0  0
   11.8890  -12.2140    0.0000 C   0  0
   12.6040  -11.8010    0.0000 C   0  0
   13.3180  -12.2140    0.0000 C   0  0
   14.0330  -11.8010    0.0000 C   0  0
   14.0330  -10.9760    0.0000 O   0  0
   21.1770  -19.2260    0.0000 C   0  0
   20.4630  -19.6390    0.0000 C   0  0
   20.4630  -20.4640    0.0000 C   0  0
   19.7480  -20.8760    0.0000 C   0  0
   19.0340  -20.4640    0.0000 C   0  0
   18.3200  -20.8760    0.0000 C   0  0
   17.6050  -20.4640    0.0000 C   0  0
   17.6050  -19.6390    0.0000 C   0  0
   16.8910  -19.2260    0.0000 C   0  0
   16.8910  -18.4010    0.0000 C   0  0
   17.6050  -17.9890    0.0000 C   0  0
   17.6050  -17.1640    0.0000 C   0  0
   18.3200  -16.7510    0.0000 C   0  0
   19.0340  -17.1640    0.0000 C   0  0
   19.7480  -16.7510    0.0000 C   0  0
   19.7480  -15.9260    0.0000 C   0  0
   19.0340  -15.5140    0.0000 C   0  0
   18.3200  -15.9260    0.0000 C   0  0
   17.6050  -15.5140    0.0000 C   0  0
   17.6050  -14.6890    0.0000 C   0  0
   16.8910  -14.2760    0.0000 C   0  0
   16.8910  -13.4510    0.0000 C   0  0
   17.6050  -13.0390    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10599

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17206

> <Molecular_Formula>
C44H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   38.0020  -14.2800    0.0000 C   0  0
   38.0020  -15.1050    0.0000 C   0  0  1  0  0  0
   37.2870  -15.5170    0.0000 C   0  0
   37.2870  -13.8670    0.0000 O   0  0
   36.5730  -15.1050    0.0000 O   0  0
   38.7160  -15.5170    0.0000 O   0  0
   37.2870  -13.0420    0.0000 P   0  0
   38.1120  -13.0420    0.0000 O   0  0
   36.4620  -13.0420    0.0000 O   0  0
   37.2870  -12.2170    0.0000 O   0  0
   36.5730  -11.8050    0.0000 C   0  0
   36.5730  -10.9800    0.0000 C   0  0  2  0  0  0
   35.8580  -10.5670    0.0000 C   0  0
   35.8580   -9.7420    0.0000 O   0  0
   37.2870  -10.5670    0.0000 O   0  0
   23.7120  -15.1050    0.0000 C   0  0
   24.4260  -15.5170    0.0000 C   0  0
   25.1410  -15.1050    0.0000 C   0  0
   25.8560  -15.5170    0.0000 C   0  0
   26.5700  -15.1050    0.0000 C   0  0
   27.2840  -15.5170    0.0000 C   0  0
   27.9990  -15.1050    0.0000 C   0  0
   28.7130  -15.5170    0.0000 C   0  0
   29.4280  -15.1050    0.0000 C   0  0
   30.1420  -15.5170    0.0000 C   0  0
   30.8570  -15.1050    0.0000 C   0  0
   31.5710  -15.5170    0.0000 C   0  0
   32.2860  -15.1050    0.0000 C   0  0
   33.0000  -15.5170    0.0000 C   0  0
   33.7150  -15.1050    0.0000 C   0  0
   34.4290  -15.5170    0.0000 C   0  0
   35.1440  -15.1050    0.0000 C   0  0
   35.8580  -15.5170    0.0000 C   0  0
   35.8580  -16.3420    0.0000 O   0  0
   50.1480  -15.5170    0.0000 C   0  0
   49.4330  -15.1050    0.0000 C   0  0
   48.7190  -15.5170    0.0000 C   0  0
   48.0040  -15.1050    0.0000 C   0  0
   47.2900  -15.5170    0.0000 C   0  0
   46.5750  -15.1050    0.0000 C   0  0
   45.8610  -15.5170    0.0000 C   0  0
   45.1460  -15.1050    0.0000 C   0  0
   44.4320  -15.5170    0.0000 C   0  0
   43.7170  -15.1050    0.0000 C   0  0
   43.0030  -15.5170    0.0000 C   0  0
   42.2880  -15.1050    0.0000 C   0  0
   41.5740  -15.5170    0.0000 C   0  0
   40.8590  -15.1050    0.0000 C   0  0
   40.1450  -15.5170    0.0000 C   0  0
   39.4300  -15.1050    0.0000 C   0  0
   39.4300  -14.2800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:0/16:0)

> <Source_Id>
HMDB10600

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17207

> <Molecular_Formula>
C40H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.541087

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   38.5480   -5.7640    0.0000 C   0  0
   38.5480   -4.9390    0.0000 C   0  0  1  0  0  0
   37.8330   -4.5260    0.0000 C   0  0
   39.2620   -6.1760    0.0000 O   0  0
   37.1190   -4.9390    0.0000 O   0  0
   39.2620   -4.5260    0.0000 O   0  0
   39.2620   -7.0010    0.0000 P   0  0
   38.4370   -7.0010    0.0000 O   0  0
   40.0870   -7.0010    0.0000 O   0  0
   39.2620   -7.8260    0.0000 O   0  0
   39.9770   -8.2390    0.0000 C   0  0
   39.9770   -9.0640    0.0000 C   0  0  2  0  0  0
   40.6910   -9.4760    0.0000 C   0  0
   40.6910  -10.3010    0.0000 O   0  0
   39.2620   -9.4760    0.0000 O   0  0
   24.2580   -4.9390    0.0000 C   0  0
   24.9730   -4.5260    0.0000 C   0  0
   25.6870   -4.9390    0.0000 C   0  0
   26.4020   -4.5260    0.0000 C   0  0
   27.1160   -4.9390    0.0000 C   0  0
   27.8310   -4.5260    0.0000 C   0  0
   28.5450   -4.9390    0.0000 C   0  0
   29.2600   -4.5260    0.0000 C   0  0
   29.9740   -4.9390    0.0000 C   0  0
   30.6880   -4.5260    0.0000 C   0  0
   31.4030   -4.9390    0.0000 C   0  0
   32.1170   -4.5260    0.0000 C   0  0
   32.8320   -4.9390    0.0000 C   0  0
   33.5460   -4.5260    0.0000 C   0  0
   34.2610   -4.9390    0.0000 C   0  0
   34.9750   -4.5260    0.0000 C   0  0
   35.6900   -4.9390    0.0000 C   0  0
   36.4040   -4.5260    0.0000 C   0  0
   36.4040   -3.7010    0.0000 O   0  0
   44.2630   -0.8140    0.0000 C   0  0
   44.9780   -1.2260    0.0000 C   0  0
   44.9780   -2.0510    0.0000 C   0  0
   45.6920   -2.4640    0.0000 C   0  0
   45.6920   -3.2890    0.0000 C   0  0
   46.4070   -3.7010    0.0000 C   0  0
   46.4070   -4.5260    0.0000 C   0  0
   45.6920   -4.9390    0.0000 C   0  0
   44.9780   -4.5260    0.0000 C   0  0
   44.2630   -4.9390    0.0000 C   0  0
   43.5490   -4.5260    0.0000 C   0  0
   42.8340   -4.9390    0.0000 C   0  0
   42.1200   -4.5260    0.0000 C   0  0
   41.4060   -4.9390    0.0000 C   0  0
   40.6910   -4.5260    0.0000 C   0  0
   39.9770   -4.9390    0.0000 C   0  0
   39.9770   -5.7640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:0/16:1(9Z))

> <Source_Id>
HMDB10601

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17208

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   38.2020  -16.6270    0.0000 C   0  0
   38.2020  -17.4520    0.0000 C   0  0  1  0  0  0
   37.4880  -17.8640    0.0000 C   0  0
   37.4880  -16.2140    0.0000 O   0  0
   36.7740  -17.4520    0.0000 O   0  0
   38.9170  -17.8640    0.0000 O   0  0
   37.4880  -15.3890    0.0000 P   0  0
   38.3130  -15.3890    0.0000 O   0  0
   36.6630  -15.3890    0.0000 O   0  0
   37.4880  -14.5640    0.0000 O   0  0
   36.7740  -14.1520    0.0000 C   0  0
   36.7740  -13.3270    0.0000 C   0  0  2  0  0  0
   36.0590  -12.9140    0.0000 C   0  0
   36.0590  -12.0890    0.0000 O   0  0
   37.4880  -12.9140    0.0000 O   0  0
   23.9130  -17.4520    0.0000 C   0  0
   24.6280  -17.8640    0.0000 C   0  0
   25.3420  -17.4520    0.0000 C   0  0
   26.0560  -17.8640    0.0000 C   0  0
   26.7710  -17.4520    0.0000 C   0  0
   27.4860  -17.8640    0.0000 C   0  0
   28.2000  -17.4520    0.0000 C   0  0
   28.9140  -17.8640    0.0000 C   0  0
   29.6290  -17.4520    0.0000 C   0  0
   30.3430  -17.8640    0.0000 C   0  0
   31.0580  -17.4520    0.0000 C   0  0
   31.7720  -17.8640    0.0000 C   0  0
   32.4870  -17.4520    0.0000 C   0  0
   33.2010  -17.8640    0.0000 C   0  0
   33.9160  -17.4520    0.0000 C   0  0
   34.6300  -17.8640    0.0000 C   0  0
   35.3450  -17.4520    0.0000 C   0  0
   36.0590  -17.8640    0.0000 C   0  0
   36.0590  -18.6890    0.0000 O   0  0
   51.7780  -17.8640    0.0000 C   0  0
   51.0630  -17.4520    0.0000 C   0  0
   50.3480  -17.8640    0.0000 C   0  0
   49.6340  -17.4520    0.0000 C   0  0
   48.9200  -17.8640    0.0000 C   0  0
   48.2050  -17.4520    0.0000 C   0  0
   47.4910  -17.8640    0.0000 C   0  0
   46.7760  -17.4520    0.0000 C   0  0
   46.0620  -17.8640    0.0000 C   0  0
   45.3470  -17.4520    0.0000 C   0  0
   44.6330  -17.8640    0.0000 C   0  0
   43.9180  -17.4520    0.0000 C   0  0
   43.2040  -17.8640    0.0000 C   0  0
   42.4890  -17.4520    0.0000 C   0  0
   41.7750  -17.8640    0.0000 C   0  0
   41.0600  -17.4520    0.0000 C   0  0
   40.3460  -17.8640    0.0000 C   0  0
   39.6320  -17.4520    0.0000 C   0  0
   39.6320  -16.6270    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:0/18:0)
LMGP04010038

> <Source_Id>
HMDB10602
LMGP04010038

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PG(18:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
17209

> <Molecular_Formula>
C42H83O10P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.572387

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   40.2240   -6.1020    0.0000 C   0  0
   40.2240   -5.2770    0.0000 C   0  0  1  0  0  0
   39.5100   -4.8650    0.0000 C   0  0
   40.9390   -6.5150    0.0000 O   0  0
   38.7960   -5.2770    0.0000 O   0  0
   40.9390   -4.8650    0.0000 O   0  0
   40.9390   -7.3400    0.0000 P   0  0
   40.1140   -7.3400    0.0000 O   0  0
   41.7640   -7.3400    0.0000 O   0  0
   40.9390   -8.1650    0.0000 O   0  0
   41.6530   -8.5770    0.0000 C   0  0
   41.6530   -9.4020    0.0000 C   0  0  2  0  0  0
   42.3680   -9.8150    0.0000 C   0  0
   42.3680  -10.6400    0.0000 O   0  0
   40.9390   -9.8150    0.0000 O   0  0
   25.9350   -5.2770    0.0000 C   0  0
   26.6500   -4.8650    0.0000 C   0  0
   27.3640   -5.2770    0.0000 C   0  0
   28.0780   -4.8650    0.0000 C   0  0
   28.7930   -5.2770    0.0000 C   0  0
   29.5070   -4.8650    0.0000 C   0  0
   30.2220   -5.2770    0.0000 C   0  0
   30.9360   -4.8650    0.0000 C   0  0
   31.6510   -5.2770    0.0000 C   0  0
   32.3650   -4.8650    0.0000 C   0  0
   33.0800   -5.2770    0.0000 C   0  0
   33.7940   -4.8650    0.0000 C   0  0
   34.5090   -5.2770    0.0000 C   0  0
   35.2230   -4.8650    0.0000 C   0  0
   35.9380   -5.2770    0.0000 C   0  0
   36.6520   -4.8650    0.0000 C   0  0
   37.3670   -5.2770    0.0000 C   0  0
   38.0810   -4.8650    0.0000 C   0  0
   38.0810   -4.0400    0.0000 O   0  0
   47.3690   -1.1520    0.0000 C   0  0
   48.0840   -1.5650    0.0000 C   0  0
   48.0840   -2.3900    0.0000 C   0  0
   48.7980   -2.8020    0.0000 C   0  0
   48.7980   -3.6270    0.0000 C   0  0
   49.5130   -4.0400    0.0000 C   0  0
   49.5130   -4.8650    0.0000 C   0  0
   48.7980   -5.2770    0.0000 C   0  0
   48.0840   -4.8650    0.0000 C   0  0
   47.3690   -5.2770    0.0000 C   0  0
   46.6550   -4.8650    0.0000 C   0  0
   45.9400   -5.2770    0.0000 C   0  0
   45.2260   -4.8650    0.0000 C   0  0
   44.5110   -5.2770    0.0000 C   0  0
   43.7970   -4.8650    0.0000 C   0  0
   43.0820   -5.2770    0.0000 C   0  0
   42.3680   -4.8650    0.0000 C   0  0
   41.6530   -5.2770    0.0000 C   0  0
   41.6530   -6.1020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:0/18:1(11Z))

> <Source_Id>
HMDB10603

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17210

> <Molecular_Formula>
C42H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.556737

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   40.7220   -6.1870    0.0000 C   0  0
   40.7220   -5.3620    0.0000 C   0  0  1  0  0  0
   40.0070   -4.9500    0.0000 C   0  0
   41.4360   -6.6000    0.0000 O   0  0
   39.2930   -5.3620    0.0000 O   0  0
   41.4360   -4.9500    0.0000 O   0  0
   41.4360   -7.4250    0.0000 P   0  0
   40.6110   -7.4250    0.0000 O   0  0
   42.2610   -7.4250    0.0000 O   0  0
   41.4360   -8.2500    0.0000 O   0  0
   42.1510   -8.6620    0.0000 C   0  0
   42.1510   -9.4870    0.0000 C   0  0  2  0  0  0
   42.8650   -9.9000    0.0000 C   0  0
   42.8650  -10.7250    0.0000 O   0  0
   41.4360   -9.9000    0.0000 O   0  0
   26.4320   -5.3620    0.0000 C   0  0
   27.1470   -4.9500    0.0000 C   0  0
   27.8610   -5.3620    0.0000 C   0  0
   28.5760   -4.9500    0.0000 C   0  0
   29.2900   -5.3620    0.0000 C   0  0
   30.0050   -4.9500    0.0000 C   0  0
   30.7190   -5.3620    0.0000 C   0  0
   31.4340   -4.9500    0.0000 C   0  0
   32.1480   -5.3620    0.0000 C   0  0
   32.8630   -4.9500    0.0000 C   0  0
   33.5770   -5.3620    0.0000 C   0  0
   34.2920   -4.9500    0.0000 C   0  0
   35.0060   -5.3620    0.0000 C   0  0
   35.7200   -4.9500    0.0000 C   0  0
   36.4350   -5.3620    0.0000 C   0  0
   37.1500   -4.9500    0.0000 C   0  0
   37.8640   -5.3620    0.0000 C   0  0
   38.5780   -4.9500    0.0000 C   0  0
   38.5780   -4.1250    0.0000 O   0  0
   45.7230    0.0000    0.0000 C   0  0
   46.4380   -0.4120    0.0000 C   0  0
   46.4380   -1.2370    0.0000 C   0  0
   47.1520   -1.6500    0.0000 C   0  0
   47.1520   -2.4750    0.0000 C   0  0
   47.8660   -2.8870    0.0000 C   0  0
   47.8660   -3.7120    0.0000 C   0  0
   48.5810   -4.1250    0.0000 C   0  0
   48.5810   -4.9500    0.0000 C   0  0
   47.8660   -5.3620    0.0000 C   0  0
   47.1520   -4.9500    0.0000 C   0  0
   46.4380   -5.3620    0.0000 C   0  0
   45.7230   -4.9500    0.0000 C   0  0
   45.0090   -5.3620    0.0000 C   0  0
   44.2940   -4.9500    0.0000 C   0  0
   43.5800   -5.3620    0.0000 C   0  0
   42.8650   -4.9500    0.0000 C   0  0
   42.1510   -5.3620    0.0000 C   0  0
   42.1510   -6.1870    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:0/18:1(9Z))
LMGP04010037

> <Source_Id>
HMDB10604
LMGP04010037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PG(18:0/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17211

> <Molecular_Formula>
C42H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.556737

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   40.8100   -6.9890    0.0000 C   0  0
   40.8100   -6.1640    0.0000 C   0  0  1  0  0  0
   40.0960   -5.7510    0.0000 C   0  0
   41.5250   -7.4010    0.0000 O   0  0
   39.3820   -6.1640    0.0000 O   0  0
   41.5250   -5.7510    0.0000 O   0  0
   41.5250   -8.2260    0.0000 P   0  0
   40.7000   -8.2260    0.0000 O   0  0
   42.3500   -8.2260    0.0000 O   0  0
   41.5250   -9.0510    0.0000 O   0  0
   42.2400   -9.4640    0.0000 C   0  0
   42.2400  -10.2890    0.0000 C   0  0  2  0  0  0
   42.9540  -10.7010    0.0000 C   0  0
   42.9540  -11.5260    0.0000 O   0  0
   41.5250  -10.7010    0.0000 O   0  0
   26.5210   -6.1640    0.0000 C   0  0
   27.2360   -5.7510    0.0000 C   0  0
   27.9500   -6.1640    0.0000 C   0  0
   28.6640   -5.7510    0.0000 C   0  0
   29.3790   -6.1640    0.0000 C   0  0
   30.0940   -5.7510    0.0000 C   0  0
   30.8080   -6.1640    0.0000 C   0  0
   31.5220   -5.7510    0.0000 C   0  0
   32.2370   -6.1640    0.0000 C   0  0
   32.9510   -5.7510    0.0000 C   0  0
   33.6660   -6.1640    0.0000 C   0  0
   34.3800   -5.7510    0.0000 C   0  0
   35.0950   -6.1640    0.0000 C   0  0
   35.8090   -5.7510    0.0000 C   0  0
   36.5240   -6.1640    0.0000 C   0  0
   37.2380   -5.7510    0.0000 C   0  0
   37.9530   -6.1640    0.0000 C   0  0
   38.6670   -5.7510    0.0000 C   0  0
   38.6670   -4.9260    0.0000 O   0  0
   45.8120   -3.2760    0.0000 C   0  0
   46.5260   -3.6890    0.0000 C   0  0
   47.2410   -3.2760    0.0000 C   0  0
   47.9550   -3.6890    0.0000 C   0  0
   48.6700   -3.2760    0.0000 C   0  0
   49.3840   -3.6890    0.0000 C   0  0
   49.3840   -4.5140    0.0000 C   0  0
   48.6700   -4.9260    0.0000 C   0  0
   48.6700   -5.7510    0.0000 C   0  0
   47.9550   -6.1640    0.0000 C   0  0
   47.2410   -5.7510    0.0000 C   0  0
   46.5260   -6.1640    0.0000 C   0  0
   45.8120   -5.7510    0.0000 C   0  0
   45.0970   -6.1640    0.0000 C   0  0
   44.3830   -5.7510    0.0000 C   0  0
   43.6680   -6.1640    0.0000 C   0  0
   42.9540   -5.7510    0.0000 C   0  0
   42.2400   -6.1640    0.0000 C   0  0
   42.2400   -6.9890    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:0/18:2(9Z,12Z))

> <Source_Id>
HMDB10605

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17212

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.5730   -5.1880    0.0000 C   0  0
   20.8580   -4.7760    0.0000 C   0  0  1  0  0  0
   20.1440   -5.1880    0.0000 C   0  0
   22.2870   -4.7760    0.0000 O   0  0
   19.4290   -4.7760    0.0000 O   0  0
   20.8580   -3.9510    0.0000 O   0  0
   23.0020   -5.1880    0.0000 P   0  0
   23.4140   -4.4740    0.0000 O   0  0
   22.5890   -5.9030    0.0000 O   0  0
   23.7160   -5.6010    0.0000 O   0  0
   24.4310   -5.1880    0.0000 C   0  0
   25.1450   -5.6010    0.0000 C   0  0  2  0  0  0
   25.8600   -5.1880    0.0000 C   0  0
   26.5740   -5.6010    0.0000 O   0  0
   25.1450   -6.4260    0.0000 O   0  0
    6.5690   -4.7760    0.0000 C   0  0
    7.2830   -5.1880    0.0000 C   0  0
    7.9980   -4.7760    0.0000 C   0  0
    8.7120   -5.1880    0.0000 C   0  0
    9.4270   -4.7760    0.0000 C   0  0
   10.1410   -5.1880    0.0000 C   0  0
   10.8560   -4.7760    0.0000 C   0  0
   11.5700   -5.1880    0.0000 C   0  0
   12.2850   -4.7760    0.0000 C   0  0
   12.9990   -5.1880    0.0000 C   0  0
   13.7140   -4.7760    0.0000 C   0  0
   14.4280   -5.1880    0.0000 C   0  0
   15.1420   -4.7760    0.0000 C   0  0
   15.8570   -5.1880    0.0000 C   0  0
   16.5710   -4.7760    0.0000 C   0  0
   17.2860   -5.1880    0.0000 C   0  0
   18.0000   -4.7760    0.0000 C   0  0
   18.7150   -5.1880    0.0000 C   0  0
   18.7150   -6.0130    0.0000 O   0  0
   18.7150   -2.7130    0.0000 C   0  0
   18.0000   -2.3010    0.0000 C   0  0
   17.2860   -2.7130    0.0000 C   0  0
   16.5710   -2.3010    0.0000 C   0  0
   15.8570   -2.7130    0.0000 C   0  0
   15.1420   -2.3010    0.0000 C   0  0
   15.1420   -1.4760    0.0000 C   0  0
   15.8570   -1.0630    0.0000 C   0  0
   15.8570   -0.2380    0.0000 C   0  0
   16.5710    0.1740    0.0000 C   0  0
   17.2860   -0.2380    0.0000 C   0  0
   18.0000    0.1740    0.0000 C   0  0
   18.7150   -0.2380    0.0000 C   0  0
   18.7150   -1.0630    0.0000 C   0  0
   19.4290   -1.4760    0.0000 C   0  0
   19.4290   -2.3010    0.0000 C   0  0
   20.1440   -2.7130    0.0000 C   0  0
   20.1440   -3.5380    0.0000 C   0  0
   19.4290   -3.9510    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:0/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10606

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17213

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   41.0560   -6.5490    0.0000 C   0  0
   41.0560   -5.7240    0.0000 C   0  0  1  0  0  0
   40.3420   -5.3110    0.0000 C   0  0
   41.7710   -6.9610    0.0000 O   0  0
   39.6270   -5.7240    0.0000 O   0  0
   41.7710   -5.3110    0.0000 O   0  0
   41.7710   -7.7860    0.0000 P   0  0
   40.9460   -7.7860    0.0000 O   0  0
   42.5960   -7.7860    0.0000 O   0  0
   41.7710   -8.6110    0.0000 O   0  0
   42.4850   -9.0240    0.0000 C   0  0
   42.4850   -9.8490    0.0000 C   0  0  2  0  0  0
   43.2000  -10.2610    0.0000 C   0  0
   43.2000  -11.0860    0.0000 O   0  0
   41.7710  -10.2610    0.0000 O   0  0
   26.7670   -5.7240    0.0000 C   0  0
   27.4810   -5.3110    0.0000 C   0  0
   28.1960   -5.7240    0.0000 C   0  0
   28.9100   -5.3110    0.0000 C   0  0
   29.6250   -5.7240    0.0000 C   0  0
   30.3390   -5.3110    0.0000 C   0  0
   31.0540   -5.7240    0.0000 C   0  0
   31.7680   -5.3110    0.0000 C   0  0
   32.4820   -5.7240    0.0000 C   0  0
   33.1970   -5.3110    0.0000 C   0  0
   33.9110   -5.7240    0.0000 C   0  0
   34.6260   -5.3110    0.0000 C   0  0
   35.3400   -5.7240    0.0000 C   0  0
   36.0550   -5.3110    0.0000 C   0  0
   36.7690   -5.7240    0.0000 C   0  0
   37.4840   -5.3110    0.0000 C   0  0
   38.1980   -5.7240    0.0000 C   0  0
   38.9130   -5.3110    0.0000 C   0  0
   38.9130   -4.4860    0.0000 O   0  0
   46.7720   -1.5990    0.0000 C   0  0
   47.4860   -2.0110    0.0000 C   0  0
   48.2010   -1.5990    0.0000 C   0  0
   48.9150   -2.0110    0.0000 C   0  0
   48.9150   -2.8360    0.0000 C   0  0
   49.6300   -3.2490    0.0000 C   0  0
   49.6300   -4.0740    0.0000 C   0  0
   48.9150   -4.4860    0.0000 C   0  0
   48.9150   -5.3110    0.0000 C   0  0
   48.2010   -5.7240    0.0000 C   0  0
   47.4860   -5.3110    0.0000 C   0  0
   46.7720   -5.7240    0.0000 C   0  0
   46.0570   -5.3110    0.0000 C   0  0
   45.3430   -5.7240    0.0000 C   0  0
   44.6280   -5.3110    0.0000 C   0  0
   43.9140   -5.7240    0.0000 C   0  0
   43.2000   -5.3110    0.0000 C   0  0
   42.4850   -5.7240    0.0000 C   0  0
   42.4850   -6.5490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:0/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10607

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17214

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   19.6060   -7.2730    0.0000 C   0  0
   18.8910   -6.8610    0.0000 C   0  0  1  0  0  0
   18.1770   -7.2730    0.0000 C   0  0
   20.3200   -6.8610    0.0000 O   0  0
   17.4620   -6.8610    0.0000 O   0  0
   18.8910   -6.0360    0.0000 O   0  0
   21.0350   -7.2730    0.0000 P   0  0
   21.4470   -6.5590    0.0000 O   0  0
   20.6220   -7.9880    0.0000 O   0  0
   21.7490   -7.6860    0.0000 O   0  0
   22.4640   -7.2730    0.0000 C   0  0
   23.1780   -7.6860    0.0000 C   0  0  2  0  0  0
   23.8930   -7.2730    0.0000 C   0  0
   24.6070   -7.6860    0.0000 O   0  0
   23.1780   -8.5110    0.0000 O   0  0
    4.6020   -6.8610    0.0000 C   0  0
    5.3160   -7.2730    0.0000 C   0  0
    6.0310   -6.8610    0.0000 C   0  0
    6.7450   -7.2730    0.0000 C   0  0
    7.4600   -6.8610    0.0000 C   0  0
    8.1740   -7.2730    0.0000 C   0  0
    8.8890   -6.8610    0.0000 C   0  0
    9.6030   -7.2730    0.0000 C   0  0
   10.3180   -6.8610    0.0000 C   0  0
   11.0320   -7.2730    0.0000 C   0  0
   11.7470   -6.8610    0.0000 C   0  0
   12.4610   -7.2730    0.0000 C   0  0
   13.1760   -6.8610    0.0000 C   0  0
   13.8900   -7.2730    0.0000 C   0  0
   14.6050   -6.8610    0.0000 C   0  0
   15.3190   -7.2730    0.0000 C   0  0
   16.0340   -6.8610    0.0000 C   0  0
   16.7480   -7.2730    0.0000 C   0  0
   16.7480   -8.0980    0.0000 O   0  0
   12.4610   -2.3230    0.0000 C   0  0
   13.1760   -1.9110    0.0000 C   0  0
   13.8900   -2.3230    0.0000 C   0  0
   14.6050   -1.9110    0.0000 C   0  0
   15.3190   -2.3230    0.0000 C   0  0
   16.0340   -1.9110    0.0000 C   0  0
   16.7480   -2.3230    0.0000 C   0  0
   17.4620   -1.9110    0.0000 C   0  0
   17.4620   -1.0860    0.0000 C   0  0
   18.1770   -0.6730    0.0000 C   0  0
   18.8910   -1.0860    0.0000 C   0  0
   19.6060   -0.6730    0.0000 C   0  0
   20.3200   -1.0860    0.0000 C   0  0
   20.3200   -1.9110    0.0000 C   0  0
   21.0350   -2.3230    0.0000 C   0  0
   21.0350   -3.1480    0.0000 C   0  0
   20.3200   -3.5610    0.0000 C   0  0
   20.3200   -4.3860    0.0000 C   0  0
   19.6060   -4.7980    0.0000 C   0  0
   19.6060   -5.6230    0.0000 C   0  0
   20.3200   -6.0360    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:0/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10608

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
17215

> <Molecular_Formula>
C44H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.556737

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   39.7630  -16.8420    0.0000 C   0  0
   39.7630  -17.6670    0.0000 C   0  0  1  0  0  0
   39.0480  -18.0800    0.0000 C   0  0
   39.0480  -16.4300    0.0000 O   0  0
   38.3340  -17.6670    0.0000 O   0  0
   40.4770  -18.0800    0.0000 O   0  0
   39.0480  -15.6050    0.0000 P   0  0
   39.8730  -15.6050    0.0000 O   0  0
   38.2230  -15.6050    0.0000 O   0  0
   39.0480  -14.7800    0.0000 O   0  0
   38.3340  -14.3670    0.0000 C   0  0
   38.3340  -13.5420    0.0000 C   0  0  2  0  0  0
   37.6200  -13.1300    0.0000 C   0  0
   37.6200  -12.3050    0.0000 O   0  0
   39.0480  -13.1300    0.0000 O   0  0
   25.4740  -17.6670    0.0000 C   0  0
   26.1880  -18.0800    0.0000 C   0  0
   26.9020  -17.6670    0.0000 C   0  0
   27.6170  -18.0800    0.0000 C   0  0
   28.3310  -17.6670    0.0000 C   0  0
   29.0460  -18.0800    0.0000 C   0  0
   29.7600  -17.6670    0.0000 C   0  0
   30.4750  -18.0800    0.0000 C   0  0
   31.1890  -17.6670    0.0000 C   0  0
   31.9040  -18.0800    0.0000 C   0  0
   32.6180  -17.6670    0.0000 C   0  0
   33.3330  -18.0800    0.0000 C   0  0
   34.0470  -17.6670    0.0000 C   0  0
   34.7620  -18.0800    0.0000 C   0  0
   35.4760  -17.6670    0.0000 C   0  0
   36.1910  -18.0800    0.0000 C   0  0
   36.9050  -17.6670    0.0000 C   0  0
   37.6200  -18.0800    0.0000 C   0  0
   37.6200  -18.9050    0.0000 O   0  0
   44.0500  -16.8420    0.0000 C   0  0
   44.7640  -16.4300    0.0000 C   0  0
   44.7640  -15.6050    0.0000 C   0  0
   45.4790  -15.1920    0.0000 C   0  0
   45.4790  -14.3670    0.0000 C   0  0
   46.1930  -13.9550    0.0000 C   0  0
   46.9080  -14.3670    0.0000 C   0  0
   46.9080  -15.1920    0.0000 C   0  0
   47.6220  -15.6050    0.0000 C   0  0
   47.6220  -16.4300    0.0000 C   0  0
   46.9080  -16.8420    0.0000 C   0  0
   46.9080  -17.6670    0.0000 C   0  0
   46.1930  -18.0800    0.0000 C   0  0
   45.4790  -17.6670    0.0000 C   0  0
   44.7640  -18.0800    0.0000 C   0  0
   44.0500  -17.6670    0.0000 C   0  0
   43.3350  -18.0800    0.0000 C   0  0
   42.6210  -17.6670    0.0000 C   0  0
   41.9060  -18.0800    0.0000 C   0  0
   41.1920  -17.6670    0.0000 C   0  0
   41.1920  -16.8420    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:0/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10609

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17216

> <Molecular_Formula>
C44H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.556737

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.1120   -7.6370    0.0000 C   0  0
   17.3970   -7.2240    0.0000 C   0  0  1  0  0  0
   16.6820   -7.6370    0.0000 C   0  0
   18.8260   -7.2240    0.0000 O   0  0
   15.9680   -7.2240    0.0000 O   0  0
   17.3970   -6.3990    0.0000 O   0  0
   19.5400   -7.6370    0.0000 P   0  0
   19.9530   -6.9220    0.0000 O   0  0
   19.1280   -8.3510    0.0000 O   0  0
   20.2550   -8.0490    0.0000 O   0  0
   20.9690   -7.6370    0.0000 C   0  0
   21.6840   -8.0490    0.0000 C   0  0  2  0  0  0
   22.3980   -7.6370    0.0000 C   0  0
   23.1130   -8.0490    0.0000 O   0  0
   21.6840   -8.8740    0.0000 O   0  0
    3.1080   -7.2240    0.0000 C   0  0
    3.8220   -7.6370    0.0000 C   0  0
    4.5360   -7.2240    0.0000 C   0  0
    5.2510   -7.6370    0.0000 C   0  0
    5.9650   -7.2240    0.0000 C   0  0
    6.6800   -7.6370    0.0000 C   0  0
    7.3940   -7.2240    0.0000 C   0  0
    8.1090   -7.6370    0.0000 C   0  0
    8.8230   -7.2240    0.0000 C   0  0
    9.5380   -7.6370    0.0000 C   0  0
   10.2520   -7.2240    0.0000 C   0  0
   10.9670   -7.6370    0.0000 C   0  0
   11.6810   -7.2240    0.0000 C   0  0
   12.3960   -7.6370    0.0000 C   0  0
   13.1100   -7.2240    0.0000 C   0  0
   13.8250   -7.6370    0.0000 C   0  0
   14.5390   -7.2240    0.0000 C   0  0
   15.2540   -7.6370    0.0000 C   0  0
   15.2540   -8.4620    0.0000 O   0  0
   18.1120   -2.6870    0.0000 C   0  0
   18.1120   -3.5120    0.0000 C   0  0
   17.3970   -3.9240    0.0000 C   0  0
   16.6820   -3.5120    0.0000 C   0  0
   15.9680   -3.9240    0.0000 C   0  0
   15.2540   -3.5120    0.0000 C   0  0
   15.2540   -2.6870    0.0000 C   0  0
   15.9680   -2.2740    0.0000 C   0  0
   15.9680   -1.4490    0.0000 C   0  0
   16.6820   -1.0370    0.0000 C   0  0
   17.3970   -1.4490    0.0000 C   0  0
   18.1120   -1.0370    0.0000 C   0  0
   18.8260   -1.4490    0.0000 C   0  0
   18.8260   -2.2740    0.0000 C   0  0
   19.5400   -2.6870    0.0000 C   0  0
   19.5400   -3.5120    0.0000 C   0  0
   18.8260   -3.9240    0.0000 C   0  0
   18.8260   -4.7490    0.0000 C   0  0
   18.1120   -5.1620    0.0000 C   0  0
   18.1120   -5.9870    0.0000 C   0  0
   18.8260   -6.3990    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:0/20:4(5Z,8Z,11Z,14Z))
LMGP04010039

> <Source_Id>
HMDB10610
LMGP04010039

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PG(18:0/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17217

> <Molecular_Formula>
C44H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.541087

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   39.3360   -5.2160    0.0000 C   0  0
   39.3360   -4.3910    0.0000 C   0  0  1  0  0  0
   38.6210   -3.9790    0.0000 C   0  0
   40.0500   -5.6290    0.0000 O   0  0
   37.9070   -4.3910    0.0000 O   0  0
   40.0500   -3.9790    0.0000 O   0  0
   40.0500   -6.4540    0.0000 P   0  0
   39.2250   -6.4540    0.0000 O   0  0
   40.8750   -6.4540    0.0000 O   0  0
   40.0500   -7.2790    0.0000 O   0  0
   40.7650   -7.6910    0.0000 C   0  0
   40.7650   -8.5160    0.0000 C   0  0  2  0  0  0
   41.4790   -8.9290    0.0000 C   0  0
   41.4790   -9.7540    0.0000 O   0  0
   40.0500   -8.9290    0.0000 O   0  0
   25.0460   -4.3910    0.0000 C   0  0
   25.7610   -3.9790    0.0000 C   0  0
   26.4750   -4.3910    0.0000 C   0  0
   27.1900   -3.9790    0.0000 C   0  0
   27.9040   -4.3910    0.0000 C   0  0
   28.6180   -3.9790    0.0000 C   0  0
   29.3330   -4.3910    0.0000 C   0  0
   30.0480   -3.9790    0.0000 C   0  0
   30.7620   -4.3910    0.0000 C   0  0
   31.4760   -3.9790    0.0000 C   0  0
   32.1910   -4.3910    0.0000 C   0  0
   32.9050   -3.9790    0.0000 C   0  0
   33.6200   -4.3910    0.0000 C   0  0
   34.3340   -3.9790    0.0000 C   0  0
   35.0490   -4.3910    0.0000 C   0  0
   35.7630   -3.9790    0.0000 C   0  0
   36.4780   -4.3910    0.0000 C   0  0
   37.1920   -3.9790    0.0000 C   0  0
   37.1920   -3.1540    0.0000 O   0  0
   45.0510   -2.7410    0.0000 C   0  0
   44.3370   -3.1540    0.0000 C   0  0
   43.6220   -2.7410    0.0000 C   0  0
   43.6220   -1.9160    0.0000 C   0  0
   42.9080   -1.5040    0.0000 C   0  0
   42.9080   -0.6790    0.0000 C   0  0
   43.6220   -0.2660    0.0000 C   0  0
   44.3370   -0.6790    0.0000 C   0  0
   45.0510   -0.2660    0.0000 C   0  0
   45.7660   -0.6790    0.0000 C   0  0
   45.7660   -1.5040    0.0000 C   0  0
   46.4800   -1.9160    0.0000 C   0  0
   46.4800   -2.7410    0.0000 C   0  0
   45.7660   -3.1540    0.0000 C   0  0
   45.7660   -3.9790    0.0000 C   0  0
   45.0510   -4.3910    0.0000 C   0  0
   44.3370   -3.9790    0.0000 C   0  0
   43.6220   -4.3910    0.0000 C   0  0
   42.9080   -3.9790    0.0000 C   0  0
   42.1940   -4.3910    0.0000 C   0  0
   41.4790   -3.9790    0.0000 C   0  0
   40.7650   -4.3910    0.0000 C   0  0
   40.7650   -5.2160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:0/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10611

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17218

> <Molecular_Formula>
C46H83O10P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.572387

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   20.8580   -7.5170    0.0000 C   0  0
   20.1430   -7.1050    0.0000 C   0  0  1  0  0  0
   19.4290   -7.5170    0.0000 C   0  0
   21.5720   -7.1050    0.0000 O   0  0
   18.7140   -7.1050    0.0000 O   0  0
   20.1430   -6.2800    0.0000 O   0  0
   22.2870   -7.5170    0.0000 P   0  0
   22.6990   -6.8030    0.0000 O   0  0
   21.8740   -8.2320    0.0000 O   0  0
   23.0010   -7.9300    0.0000 O   0  0
   23.7160   -7.5170    0.0000 C   0  0
   24.4300   -7.9300    0.0000 C   0  0  2  0  0  0
   25.1440   -7.5170    0.0000 C   0  0
   25.8590   -7.9300    0.0000 O   0  0
   24.4300   -8.7550    0.0000 O   0  0
    5.8540   -7.1050    0.0000 C   0  0
    6.5680   -7.5170    0.0000 C   0  0
    7.2830   -7.1050    0.0000 C   0  0
    7.9970   -7.5170    0.0000 C   0  0
    8.7120   -7.1050    0.0000 C   0  0
    9.4260   -7.5170    0.0000 C   0  0
   10.1410   -7.1050    0.0000 C   0  0
   10.8550   -7.5170    0.0000 C   0  0
   11.5700   -7.1050    0.0000 C   0  0
   12.2840   -7.5170    0.0000 C   0  0
   12.9980   -7.1050    0.0000 C   0  0
   13.7130   -7.5170    0.0000 C   0  0
   14.4270   -7.1050    0.0000 C   0  0
   15.1420   -7.5170    0.0000 C   0  0
   15.8560   -7.1050    0.0000 C   0  0
   16.5710   -7.5170    0.0000 C   0  0
   17.2850   -7.1050    0.0000 C   0  0
   18.0000   -7.5170    0.0000 C   0  0
   18.0000   -8.3420    0.0000 O   0  0
   14.4270    1.1450    0.0000 C   0  0
   14.4270    0.3200    0.0000 C   0  0
   15.1420   -0.0920    0.0000 C   0  0
   15.1420   -0.9170    0.0000 C   0  0
   15.8560   -1.3300    0.0000 C   0  0
   15.8560   -2.1550    0.0000 C   0  0
   15.1420   -2.5670    0.0000 C   0  0
   14.4270   -2.1550    0.0000 C   0  0
   13.7130   -2.5670    0.0000 C   0  0
   13.7130   -3.3920    0.0000 C   0  0
   14.4270   -3.8050    0.0000 C   0  0
   14.4270   -4.6300    0.0000 C   0  0
   15.1420   -5.0420    0.0000 C   0  0
   15.8560   -4.6300    0.0000 C   0  0
   15.8560   -3.8050    0.0000 C   0  0
   16.5710   -3.3920    0.0000 C   0  0
   17.2850   -3.8050    0.0000 C   0  0
   18.0000   -3.3920    0.0000 C   0  0
   18.7140   -3.8050    0.0000 C   0  0
   18.7140   -4.6300    0.0000 C   0  0
   19.4290   -5.0420    0.0000 C   0  0
   19.4290   -5.8670    0.0000 C   0  0
   18.7140   -6.2800    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10612

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17219

> <Molecular_Formula>
C46H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.556737

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   39.0940   -5.5170    0.0000 C   0  0
   39.0940   -4.6920    0.0000 C   0  0  1  0  0  0
   38.3800   -4.2800    0.0000 C   0  0
   39.8090   -5.9300    0.0000 O   0  0
   37.6660   -4.6920    0.0000 O   0  0
   39.8090   -4.2800    0.0000 O   0  0
   39.8090   -6.7550    0.0000 P   0  0
   38.9840   -6.7550    0.0000 O   0  0
   40.6340   -6.7550    0.0000 O   0  0
   39.8090   -7.5800    0.0000 O   0  0
   40.5240   -7.9920    0.0000 C   0  0
   40.5240   -8.8170    0.0000 C   0  0  2  0  0  0
   41.2380   -9.2300    0.0000 C   0  0
   41.2380  -10.0550    0.0000 O   0  0
   39.8090   -9.2300    0.0000 O   0  0
   24.8050   -4.6920    0.0000 C   0  0
   25.5200   -4.2800    0.0000 C   0  0
   26.2340   -4.6920    0.0000 C   0  0
   26.9480   -4.2800    0.0000 C   0  0
   27.6630   -4.6920    0.0000 C   0  0
   28.3780   -4.2800    0.0000 C   0  0
   29.0920   -4.6920    0.0000 C   0  0
   29.8060   -4.2800    0.0000 C   0  0
   30.5210   -4.6920    0.0000 C   0  0
   31.2350   -4.2800    0.0000 C   0  0
   31.9500   -4.6920    0.0000 C   0  0
   32.6640   -4.2800    0.0000 C   0  0
   33.3790   -4.6920    0.0000 C   0  0
   34.0930   -4.2800    0.0000 C   0  0
   34.8080   -4.6920    0.0000 C   0  0
   35.5220   -4.2800    0.0000 C   0  0
   36.2370   -4.6920    0.0000 C   0  0
   36.9510   -4.2800    0.0000 C   0  0
   36.9510   -3.4550    0.0000 O   0  0
   43.3810   -3.0420    0.0000 C   0  0
   42.6670   -3.4550    0.0000 C   0  0
   41.9520   -3.0420    0.0000 C   0  0
   41.9520   -2.2170    0.0000 C   0  0
   42.6670   -1.8050    0.0000 C   0  0
   42.6670   -0.9800    0.0000 C   0  0
   43.3810   -0.5670    0.0000 C   0  0
   44.0960   -0.9800    0.0000 C   0  0
   44.8100   -0.5670    0.0000 C   0  0
   45.5250   -0.9800    0.0000 C   0  0
   45.5250   -1.8050    0.0000 C   0  0
   46.2390   -2.2170    0.0000 C   0  0
   46.2390   -3.0420    0.0000 C   0  0
   45.5250   -3.4550    0.0000 C   0  0
   45.5250   -4.2800    0.0000 C   0  0
   44.8100   -4.6920    0.0000 C   0  0
   44.0960   -4.2800    0.0000 C   0  0
   43.3810   -4.6920    0.0000 C   0  0
   42.6670   -4.2800    0.0000 C   0  0
   41.9520   -4.6920    0.0000 C   0  0
   41.2380   -4.2800    0.0000 C   0  0
   40.5240   -4.6920    0.0000 C   0  0
   40.5240   -5.5170    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10613

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:0/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17220

> <Molecular_Formula>
C46H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.556737

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   19.8900   -6.1650    0.0000 C   0  0
   19.1750   -5.7530    0.0000 C   0  0  1  0  0  0
   18.4610   -6.1650    0.0000 C   0  0
   20.6040   -5.7530    0.0000 O   0  0
   17.7460   -5.7530    0.0000 O   0  0
   19.1750   -4.9280    0.0000 O   0  0
   21.3190   -6.1650    0.0000 P   0  0
   21.7310   -5.4510    0.0000 O   0  0
   20.9060   -6.8800    0.0000 O   0  0
   22.0330   -6.5780    0.0000 O   0  0
   22.7480   -6.1650    0.0000 C   0  0
   23.4620   -6.5780    0.0000 C   0  0  2  0  0  0
   24.1770   -6.1650    0.0000 C   0  0
   24.8910   -6.5780    0.0000 O   0  0
   23.4620   -7.4030    0.0000 O   0  0
    4.8860   -5.7530    0.0000 C   0  0
    5.6000   -6.1650    0.0000 C   0  0
    6.3150   -5.7530    0.0000 C   0  0
    7.0290   -6.1650    0.0000 C   0  0
    7.7440   -5.7530    0.0000 C   0  0
    8.4580   -6.1650    0.0000 C   0  0
    9.1730   -5.7530    0.0000 C   0  0
    9.8870   -6.1650    0.0000 C   0  0
   10.6020   -5.7530    0.0000 C   0  0
   11.3160   -6.1650    0.0000 C   0  0
   12.0310   -5.7530    0.0000 C   0  0
   12.7450   -6.1650    0.0000 C   0  0
   13.4600   -5.7530    0.0000 C   0  0
   14.1740   -6.1650    0.0000 C   0  0
   14.8880   -5.7530    0.0000 C   0  0
   15.6030   -6.1650    0.0000 C   0  0
   16.3170   -5.7530    0.0000 C   0  0
   17.0320   -6.1650    0.0000 C   0  0
   17.0320   -6.9900    0.0000 O   0  0
   14.8880    2.4970    0.0000 C   0  0
   14.8880    1.6720    0.0000 C   0  0
   15.6030    1.2600    0.0000 C   0  0
   15.6030    0.4350    0.0000 C   0  0
   14.8880    0.0220    0.0000 C   0  0
   14.8880   -0.8030    0.0000 C   0  0
   14.1740   -1.2150    0.0000 C   0  0
   13.4600   -0.8030    0.0000 C   0  0
   12.7450   -1.2150    0.0000 C   0  0
   12.7450   -2.0400    0.0000 C   0  0
   13.4600   -2.4530    0.0000 C   0  0
   13.4600   -3.2780    0.0000 C   0  0
   14.1740   -3.6900    0.0000 C   0  0
   14.8880   -3.2780    0.0000 C   0  0
   14.8880   -2.4530    0.0000 C   0  0
   15.6030   -2.0400    0.0000 C   0  0
   16.3170   -2.4530    0.0000 C   0  0
   17.0320   -2.0400    0.0000 C   0  0
   17.7460   -2.4530    0.0000 C   0  0
   17.7460   -3.2780    0.0000 C   0  0
   18.4610   -3.6900    0.0000 C   0  0
   18.4610   -4.5150    0.0000 C   0  0
   17.7460   -4.9280    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
LMGP04010040

> <Source_Id>
HMDB10614
LMGP04010040

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
PG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17221

> <Molecular_Formula>
C46H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.541087

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   30.6400  -12.8850    0.0000 C   0  0
   30.6400  -13.7100    0.0000 C   0  0  1  0  0  0
   29.9250  -14.1230    0.0000 C   0  0
   29.9250  -12.4730    0.0000 O   0  0
   29.2110  -13.7100    0.0000 O   0  0
   31.3540  -14.1230    0.0000 O   0  0
   29.9250  -11.6480    0.0000 P   0  0
   30.7500  -11.6480    0.0000 O   0  0
   29.1000  -11.6480    0.0000 O   0  0
   29.9250  -10.8230    0.0000 O   0  0
   29.2110  -10.4100    0.0000 C   0  0
   29.2110   -9.5850    0.0000 C   0  0  2  0  0  0
   28.4960   -9.1730    0.0000 C   0  0
   28.4960   -8.3480    0.0000 O   0  0
   29.9250   -9.1730    0.0000 O   0  0
   25.6380  -14.9480    0.0000 C   0  0
   24.9240  -15.3600    0.0000 C   0  0
   24.2100  -14.9480    0.0000 C   0  0
   23.4950  -15.3600    0.0000 C   0  0
   22.7810  -14.9480    0.0000 C   0  0
   22.0660  -15.3600    0.0000 C   0  0
   21.3520  -14.9480    0.0000 C   0  0
   21.3520  -14.1230    0.0000 C   0  0
   22.0660  -13.7100    0.0000 C   0  0
   22.7810  -14.1230    0.0000 C   0  0
   23.4950  -13.7100    0.0000 C   0  0
   24.2100  -14.1230    0.0000 C   0  0
   24.9240  -13.7100    0.0000 C   0  0
   25.6380  -14.1230    0.0000 C   0  0
   26.3530  -13.7100    0.0000 C   0  0
   27.0680  -14.1230    0.0000 C   0  0
   27.7820  -13.7100    0.0000 C   0  0
   28.4960  -14.1230    0.0000 C   0  0
   28.4960  -14.9480    0.0000 O   0  0
   42.7860  -14.1230    0.0000 C   0  0
   42.0710  -13.7100    0.0000 C   0  0
   41.3570  -14.1230    0.0000 C   0  0
   40.6420  -13.7100    0.0000 C   0  0
   39.9280  -14.1230    0.0000 C   0  0
   39.2140  -13.7100    0.0000 C   0  0
   38.4990  -14.1230    0.0000 C   0  0
   37.7840  -13.7100    0.0000 C   0  0
   37.0700  -14.1230    0.0000 C   0  0
   36.3560  -13.7100    0.0000 C   0  0
   35.6410  -14.1230    0.0000 C   0  0
   34.9270  -13.7100    0.0000 C   0  0
   34.2120  -14.1230    0.0000 C   0  0
   33.4980  -13.7100    0.0000 C   0  0
   32.7830  -14.1230    0.0000 C   0  0
   32.0690  -13.7100    0.0000 C   0  0
   32.0690  -12.8850    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/16:0)

> <Source_Id>
HMDB10615

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17222

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   30.2090   -8.1630    0.0000 C   0  0
   30.2090   -7.3380    0.0000 C   0  0  1  0  0  0
   29.4940   -6.9260    0.0000 C   0  0
   30.9230   -8.5760    0.0000 O   0  0
   28.7800   -7.3380    0.0000 O   0  0
   30.9230   -6.9260    0.0000 O   0  0
   30.9230   -9.4010    0.0000 P   0  0
   30.0980   -9.4010    0.0000 O   0  0
   31.7480   -9.4010    0.0000 O   0  0
   30.9230  -10.2260    0.0000 O   0  0
   31.6380  -10.6380    0.0000 C   0  0
   31.6380  -11.4630    0.0000 C   0  0  2  0  0  0
   32.3520  -11.8760    0.0000 C   0  0
   32.3520  -12.7010    0.0000 O   0  0
   30.9230  -11.8760    0.0000 O   0  0
   22.3500  -11.0510    0.0000 C   0  0
   21.6350  -10.6380    0.0000 C   0  0
   21.6350   -9.8130    0.0000 C   0  0
   20.9210   -9.4010    0.0000 C   0  0
   20.9210   -8.5760    0.0000 C   0  0
   20.2060   -8.1630    0.0000 C   0  0
   20.2060   -7.3380    0.0000 C   0  0
   20.9210   -6.9260    0.0000 C   0  0
   21.6350   -7.3380    0.0000 C   0  0
   22.3500   -6.9260    0.0000 C   0  0
   23.0640   -7.3380    0.0000 C   0  0
   23.7790   -6.9260    0.0000 C   0  0
   24.4930   -7.3380    0.0000 C   0  0
   25.2080   -6.9260    0.0000 C   0  0
   25.9220   -7.3380    0.0000 C   0  0
   26.6360   -6.9260    0.0000 C   0  0
   27.3510   -7.3380    0.0000 C   0  0
   28.0660   -6.9260    0.0000 C   0  0
   28.0660   -6.1010    0.0000 O   0  0
   35.9250   -3.2130    0.0000 C   0  0
   36.6390   -3.6260    0.0000 C   0  0
   36.6390   -4.4510    0.0000 C   0  0
   37.3540   -4.8630    0.0000 C   0  0
   37.3540   -5.6880    0.0000 C   0  0
   38.0680   -6.1010    0.0000 C   0  0
   38.0680   -6.9260    0.0000 C   0  0
   37.3540   -7.3380    0.0000 C   0  0
   36.6390   -6.9260    0.0000 C   0  0
   35.9250   -7.3380    0.0000 C   0  0
   35.2100   -6.9260    0.0000 C   0  0
   34.4960   -7.3380    0.0000 C   0  0
   33.7810   -6.9260    0.0000 C   0  0
   33.0670   -7.3380    0.0000 C   0  0
   32.3520   -6.9260    0.0000 C   0  0
   31.6380   -7.3380    0.0000 C   0  0
   31.6380   -8.1630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/16:1(9Z))

> <Source_Id>
HMDB10616

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17223

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.8620  -13.4570    0.0000 C   0  0
   30.8620  -14.2820    0.0000 C   0  0  1  0  0  0
   30.1480  -14.6950    0.0000 C   0  0
   30.1480  -13.0450    0.0000 O   0  0
   29.4330  -14.2820    0.0000 O   0  0
   31.5770  -14.6950    0.0000 O   0  0
   30.1480  -12.2200    0.0000 P   0  0
   30.9730  -12.2200    0.0000 O   0  0
   29.3230  -12.2200    0.0000 O   0  0
   30.1480  -11.3950    0.0000 O   0  0
   29.4330  -10.9820    0.0000 C   0  0
   29.4330  -10.1570    0.0000 C   0  0  2  0  0  0
   28.7190   -9.7450    0.0000 C   0  0
   28.7190   -8.9200    0.0000 O   0  0
   30.1480   -9.7450    0.0000 O   0  0
   25.8610  -15.5200    0.0000 C   0  0
   25.1460  -15.9320    0.0000 C   0  0
   24.4320  -15.5200    0.0000 C   0  0
   23.7180  -15.9320    0.0000 C   0  0
   23.0030  -15.5200    0.0000 C   0  0
   22.2890  -15.9320    0.0000 C   0  0
   21.5740  -15.5200    0.0000 C   0  0
   21.5740  -14.6950    0.0000 C   0  0
   22.2890  -14.2820    0.0000 C   0  0
   23.0030  -14.6950    0.0000 C   0  0
   23.7180  -14.2820    0.0000 C   0  0
   24.4320  -14.6950    0.0000 C   0  0
   25.1460  -14.2820    0.0000 C   0  0
   25.8610  -14.6950    0.0000 C   0  0
   26.5760  -14.2820    0.0000 C   0  0
   27.2900  -14.6950    0.0000 C   0  0
   28.0040  -14.2820    0.0000 C   0  0
   28.7190  -14.6950    0.0000 C   0  0
   28.7190  -15.5200    0.0000 O   0  0
   44.4370  -14.6950    0.0000 C   0  0
   43.7230  -14.2820    0.0000 C   0  0
   43.0080  -14.6950    0.0000 C   0  0
   42.2940  -14.2820    0.0000 C   0  0
   41.5790  -14.6950    0.0000 C   0  0
   40.8650  -14.2820    0.0000 C   0  0
   40.1500  -14.6950    0.0000 C   0  0
   39.4360  -14.2820    0.0000 C   0  0
   38.7220  -14.6950    0.0000 C   0  0
   38.0070  -14.2820    0.0000 C   0  0
   37.2920  -14.6950    0.0000 C   0  0
   36.5780  -14.2820    0.0000 C   0  0
   35.8640  -14.6950    0.0000 C   0  0
   35.1490  -14.2820    0.0000 C   0  0
   34.4350  -14.6950    0.0000 C   0  0
   33.7200  -14.2820    0.0000 C   0  0
   33.0060  -14.6950    0.0000 C   0  0
   32.2910  -14.2820    0.0000 C   0  0
   32.2910  -13.4570    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/18:0)

> <Source_Id>
HMDB10617

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17224

> <Molecular_Formula>
C42H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.556737

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.6910   -9.1190    0.0000 C   0  0
   31.6910   -8.2940    0.0000 C   0  0  1  0  0  0
   30.9770   -7.8820    0.0000 C   0  0
   32.4060   -9.5320    0.0000 O   0  0
   30.2620   -8.2940    0.0000 O   0  0
   32.4060   -7.8820    0.0000 O   0  0
   32.4060  -10.3570    0.0000 P   0  0
   31.5800  -10.3570    0.0000 O   0  0
   33.2300  -10.3570    0.0000 O   0  0
   32.4060  -11.1820    0.0000 O   0  0
   33.1200  -11.5940    0.0000 C   0  0
   33.1200  -12.4190    0.0000 C   0  0  2  0  0  0
   33.8340  -12.8320    0.0000 C   0  0
   33.8340  -13.6570    0.0000 O   0  0
   32.4060  -12.8320    0.0000 O   0  0
   23.8320  -12.0070    0.0000 C   0  0
   23.1170  -11.5940    0.0000 C   0  0
   23.1170  -10.7690    0.0000 C   0  0
   22.4030  -10.3570    0.0000 C   0  0
   22.4030   -9.5320    0.0000 C   0  0
   21.6880   -9.1190    0.0000 C   0  0
   21.6880   -8.2940    0.0000 C   0  0
   22.4030   -7.8820    0.0000 C   0  0
   23.1170   -8.2940    0.0000 C   0  0
   23.8320   -7.8820    0.0000 C   0  0
   24.5460   -8.2940    0.0000 C   0  0
   25.2610   -7.8820    0.0000 C   0  0
   25.9750   -8.2940    0.0000 C   0  0
   26.6900   -7.8820    0.0000 C   0  0
   27.4040   -8.2940    0.0000 C   0  0
   28.1190   -7.8820    0.0000 C   0  0
   28.8330   -8.2940    0.0000 C   0  0
   29.5480   -7.8820    0.0000 C   0  0
   29.5480   -7.0570    0.0000 O   0  0
   38.8360   -4.1690    0.0000 C   0  0
   39.5500   -4.5820    0.0000 C   0  0
   39.5500   -5.4070    0.0000 C   0  0
   40.2650   -5.8190    0.0000 C   0  0
   40.2650   -6.6440    0.0000 C   0  0
   40.9790   -7.0570    0.0000 C   0  0
   40.9790   -7.8820    0.0000 C   0  0
   40.2650   -8.2940    0.0000 C   0  0
   39.5500   -7.8820    0.0000 C   0  0
   38.8360   -8.2940    0.0000 C   0  0
   38.1210   -7.8820    0.0000 C   0  0
   37.4070   -8.2940    0.0000 C   0  0
   36.6920   -7.8820    0.0000 C   0  0
   35.9780   -8.2940    0.0000 C   0  0
   35.2630   -7.8820    0.0000 C   0  0
   34.5490   -8.2940    0.0000 C   0  0
   33.8340   -7.8820    0.0000 C   0  0
   33.1200   -8.2940    0.0000 C   0  0
   33.1200   -9.1190    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10618

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17225

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.7230   -8.1830    0.0000 C   0  0
   29.7230   -7.3580    0.0000 C   0  0  1  0  0  0
   29.0090   -6.9460    0.0000 C   0  0
   30.4380   -8.5960    0.0000 O   0  0
   28.2940   -7.3580    0.0000 O   0  0
   30.4380   -6.9460    0.0000 O   0  0
   30.4380   -9.4200    0.0000 P   0  0
   29.6130   -9.4200    0.0000 O   0  0
   31.2630   -9.4200    0.0000 O   0  0
   30.4380  -10.2460    0.0000 O   0  0
   31.1520  -10.6580    0.0000 C   0  0
   31.1520  -11.4830    0.0000 C   0  0  2  0  0  0
   31.8670  -11.8960    0.0000 C   0  0
   31.8670  -12.7200    0.0000 O   0  0
   30.4380  -11.8960    0.0000 O   0  0
   21.8640  -11.0700    0.0000 C   0  0
   21.1500  -10.6580    0.0000 C   0  0
   21.1500   -9.8330    0.0000 C   0  0
   20.4350   -9.4200    0.0000 C   0  0
   20.4350   -8.5960    0.0000 C   0  0
   19.7210   -8.1830    0.0000 C   0  0
   19.7210   -7.3580    0.0000 C   0  0
   20.4350   -6.9460    0.0000 C   0  0
   21.1500   -7.3580    0.0000 C   0  0
   21.8640   -6.9460    0.0000 C   0  0
   22.5780   -7.3580    0.0000 C   0  0
   23.2930   -6.9460    0.0000 C   0  0
   24.0070   -7.3580    0.0000 C   0  0
   24.7220   -6.9460    0.0000 C   0  0
   25.4360   -7.3580    0.0000 C   0  0
   26.1510   -6.9460    0.0000 C   0  0
   26.8650   -7.3580    0.0000 C   0  0
   27.5800   -6.9460    0.0000 C   0  0
   27.5800   -6.1200    0.0000 O   0  0
   34.7240   -1.9960    0.0000 C   0  0
   35.4390   -2.4080    0.0000 C   0  0
   35.4390   -3.2330    0.0000 C   0  0
   36.1530   -3.6460    0.0000 C   0  0
   36.1530   -4.4700    0.0000 C   0  0
   36.8680   -4.8830    0.0000 C   0  0
   36.8680   -5.7080    0.0000 C   0  0
   37.5820   -6.1200    0.0000 C   0  0
   37.5820   -6.9460    0.0000 C   0  0
   36.8680   -7.3580    0.0000 C   0  0
   36.1530   -6.9460    0.0000 C   0  0
   35.4390   -7.3580    0.0000 C   0  0
   34.7240   -6.9460    0.0000 C   0  0
   34.0100   -7.3580    0.0000 C   0  0
   33.2960   -6.9460    0.0000 C   0  0
   32.5810   -7.3580    0.0000 C   0  0
   31.8670   -6.9460    0.0000 C   0  0
   31.1520   -7.3580    0.0000 C   0  0
   31.1520   -8.1830    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/18:1(9Z))

> <Source_Id>
HMDB10619

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17226

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.9730   -7.9140    0.0000 C   0  0
   31.9730   -7.0890    0.0000 C   0  0  1  0  0  0
   31.2580   -6.6760    0.0000 C   0  0
   32.6870   -8.3260    0.0000 O   0  0
   30.5440   -7.0890    0.0000 O   0  0
   32.6870   -6.6760    0.0000 O   0  0
   32.6870   -9.1520    0.0000 P   0  0
   31.8620   -9.1520    0.0000 O   0  0
   33.5120   -9.1520    0.0000 O   0  0
   32.6870   -9.9760    0.0000 O   0  0
   33.4020  -10.3890    0.0000 C   0  0
   33.4020  -11.2140    0.0000 C   0  0  2  0  0  0
   34.1160  -11.6260    0.0000 C   0  0
   34.1160  -12.4520    0.0000 O   0  0
   32.6870  -11.6260    0.0000 O   0  0
   24.1130  -10.8020    0.0000 C   0  0
   23.3990  -10.3890    0.0000 C   0  0
   23.3990   -9.5640    0.0000 C   0  0
   22.6840   -9.1520    0.0000 C   0  0
   22.6840   -8.3260    0.0000 C   0  0
   21.9700   -7.9140    0.0000 C   0  0
   21.9700   -7.0890    0.0000 C   0  0
   22.6840   -6.6760    0.0000 C   0  0
   23.3990   -7.0890    0.0000 C   0  0
   24.1130   -6.6760    0.0000 C   0  0
   24.8280   -7.0890    0.0000 C   0  0
   25.5420   -6.6760    0.0000 C   0  0
   26.2570   -7.0890    0.0000 C   0  0
   26.9710   -6.6760    0.0000 C   0  0
   27.6860   -7.0890    0.0000 C   0  0
   28.4000   -6.6760    0.0000 C   0  0
   29.1150   -7.0890    0.0000 C   0  0
   29.8290   -6.6760    0.0000 C   0  0
   29.8290   -5.8520    0.0000 O   0  0
   36.9740   -4.2020    0.0000 C   0  0
   37.6880   -4.6140    0.0000 C   0  0
   38.4030   -4.2020    0.0000 C   0  0
   39.1170   -4.6140    0.0000 C   0  0
   39.8320   -4.2020    0.0000 C   0  0
   40.5460   -4.6140    0.0000 C   0  0
   40.5460   -5.4390    0.0000 C   0  0
   39.8320   -5.8520    0.0000 C   0  0
   39.8320   -6.6760    0.0000 C   0  0
   39.1170   -7.0890    0.0000 C   0  0
   38.4030   -6.6760    0.0000 C   0  0
   37.6880   -7.0890    0.0000 C   0  0
   36.9740   -6.6760    0.0000 C   0  0
   36.2600   -7.0890    0.0000 C   0  0
   35.5450   -6.6760    0.0000 C   0  0
   34.8300   -7.0890    0.0000 C   0  0
   34.1160   -6.6760    0.0000 C   0  0
   33.4020   -7.0890    0.0000 C   0  0
   33.4020   -7.9140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10620

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17227

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.2050  -12.4030    0.0000 C   0  0
   15.4910  -12.8150    0.0000 C   0  0  1  0  0  0
   14.7760  -12.4030    0.0000 C   0  0
   16.9200  -12.8150    0.0000 O   0  0
   14.0620  -12.8150    0.0000 O   0  0
   15.4910  -13.6400    0.0000 O   0  0
   17.6340  -12.4030    0.0000 P   0  0
   18.0470  -13.1170    0.0000 O   0  0
   17.2220  -11.6880    0.0000 O   0  0
   18.3480  -11.9900    0.0000 O   0  0
   19.0630  -12.4030    0.0000 C   0  0
   19.7780  -11.9900    0.0000 C   0  0  2  0  0  0
   20.4920  -12.4030    0.0000 C   0  0
   21.2060  -11.9900    0.0000 O   0  0
   19.7780  -11.1650    0.0000 O   0  0
    7.6320  -16.5280    0.0000 C   0  0
    6.9170  -16.1150    0.0000 C   0  0
    6.9170  -15.2900    0.0000 C   0  0
    6.2020  -14.8780    0.0000 C   0  0
    6.2020  -14.0530    0.0000 C   0  0
    5.4880  -13.6400    0.0000 C   0  0
    5.4880  -12.8150    0.0000 C   0  0
    6.2020  -12.4030    0.0000 C   0  0
    6.9170  -12.8150    0.0000 C   0  0
    7.6320  -12.4030    0.0000 C   0  0
    8.3460  -12.8150    0.0000 C   0  0
    9.0600  -12.4030    0.0000 C   0  0
    9.7750  -12.8150    0.0000 C   0  0
   10.4890  -12.4030    0.0000 C   0  0
   11.2040  -12.8150    0.0000 C   0  0
   11.9180  -12.4030    0.0000 C   0  0
   12.6330  -12.8150    0.0000 C   0  0
   13.3470  -12.4030    0.0000 C   0  0
   13.3470  -11.5780    0.0000 O   0  0
   17.6340  -14.8780    0.0000 C   0  0
   18.3480  -15.2900    0.0000 C   0  0
   19.0630  -14.8780    0.0000 C   0  0
   19.7780  -15.2900    0.0000 C   0  0
   20.4920  -14.8780    0.0000 C   0  0
   21.2060  -15.2900    0.0000 C   0  0
   21.2060  -16.1150    0.0000 C   0  0
   20.4920  -16.5280    0.0000 C   0  0
   20.4920  -17.3530    0.0000 C   0  0
   19.7780  -17.7650    0.0000 C   0  0
   19.0630  -17.3530    0.0000 C   0  0
   18.3480  -17.7650    0.0000 C   0  0
   17.6340  -17.3530    0.0000 C   0  0
   17.6340  -16.5280    0.0000 C   0  0
   16.9200  -16.1150    0.0000 C   0  0
   16.9200  -15.2900    0.0000 C   0  0
   16.2050  -14.8780    0.0000 C   0  0
   16.2050  -14.0530    0.0000 C   0  0
   16.9200  -13.6400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10621

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17228

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.6390   -6.8940    0.0000 C   0  0
   31.6390   -6.0690    0.0000 C   0  0  1  0  0  0
   30.9240   -5.6570    0.0000 C   0  0
   32.3530   -7.3070    0.0000 O   0  0
   30.2100   -6.0690    0.0000 O   0  0
   32.3530   -5.6570    0.0000 O   0  0
   32.3530   -8.1320    0.0000 P   0  0
   31.5280   -8.1320    0.0000 O   0  0
   33.1780   -8.1320    0.0000 O   0  0
   32.3530   -8.9570    0.0000 O   0  0
   33.0680   -9.3690    0.0000 C   0  0
   33.0680  -10.1940    0.0000 C   0  0  2  0  0  0
   33.7820  -10.6070    0.0000 C   0  0
   33.7820  -11.4320    0.0000 O   0  0
   32.3530  -10.6070    0.0000 O   0  0
   23.7800   -9.7820    0.0000 C   0  0
   23.0650   -9.3690    0.0000 C   0  0
   23.0650   -8.5440    0.0000 C   0  0
   22.3510   -8.1320    0.0000 C   0  0
   22.3510   -7.3070    0.0000 C   0  0
   21.6360   -6.8940    0.0000 C   0  0
   21.6360   -6.0690    0.0000 C   0  0
   22.3510   -5.6570    0.0000 C   0  0
   23.0650   -6.0690    0.0000 C   0  0
   23.7800   -5.6570    0.0000 C   0  0
   24.4940   -6.0690    0.0000 C   0  0
   25.2080   -5.6570    0.0000 C   0  0
   25.9230   -6.0690    0.0000 C   0  0
   26.6370   -5.6570    0.0000 C   0  0
   27.3520   -6.0690    0.0000 C   0  0
   28.0660   -5.6570    0.0000 C   0  0
   28.7810   -6.0690    0.0000 C   0  0
   29.4950   -5.6570    0.0000 C   0  0
   29.4950   -4.8320    0.0000 O   0  0
   37.3540   -1.9440    0.0000 C   0  0
   38.0690   -2.3570    0.0000 C   0  0
   38.7830   -1.9440    0.0000 C   0  0
   39.4980   -2.3570    0.0000 C   0  0
   39.4980   -3.1820    0.0000 C   0  0
   40.2120   -3.5940    0.0000 C   0  0
   40.2120   -4.4190    0.0000 C   0  0
   39.4980   -4.8320    0.0000 C   0  0
   39.4980   -5.6570    0.0000 C   0  0
   38.7830   -6.0690    0.0000 C   0  0
   38.0690   -5.6570    0.0000 C   0  0
   37.3540   -6.0690    0.0000 C   0  0
   36.6400   -5.6570    0.0000 C   0  0
   35.9260   -6.0690    0.0000 C   0  0
   35.2110   -5.6570    0.0000 C   0  0
   34.4970   -6.0690    0.0000 C   0  0
   33.7820   -5.6570    0.0000 C   0  0
   33.0680   -6.0690    0.0000 C   0  0
   33.0680   -6.8940    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10622

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17229

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   16.7940  -12.2940    0.0000 C   0  0
   16.0800  -12.7060    0.0000 C   0  0  1  0  0  0
   15.3650  -12.2940    0.0000 C   0  0
   17.5090  -12.7060    0.0000 O   0  0
   14.6510  -12.7060    0.0000 O   0  0
   16.0800  -13.5320    0.0000 O   0  0
   18.2230  -12.2940    0.0000 P   0  0
   18.6360  -13.0080    0.0000 O   0  0
   17.8110  -11.5800    0.0000 O   0  0
   18.9380  -11.8820    0.0000 O   0  0
   19.6520  -12.2940    0.0000 C   0  0
   20.3660  -11.8820    0.0000 C   0  0  2  0  0  0
   21.0810  -12.2940    0.0000 C   0  0
   21.7950  -11.8820    0.0000 O   0  0
   20.3660  -11.0560    0.0000 O   0  0
    8.2200  -16.4190    0.0000 C   0  0
    7.5060  -16.0060    0.0000 C   0  0
    7.5060  -15.1820    0.0000 C   0  0
    6.7920  -14.7690    0.0000 C   0  0
    6.7920  -13.9440    0.0000 C   0  0
    6.0770  -13.5320    0.0000 C   0  0
    6.0770  -12.7060    0.0000 C   0  0
    6.7920  -12.2940    0.0000 C   0  0
    7.5060  -12.7060    0.0000 C   0  0
    8.2200  -12.2940    0.0000 C   0  0
    8.9350  -12.7060    0.0000 C   0  0
    9.6490  -12.2940    0.0000 C   0  0
   10.3640  -12.7060    0.0000 C   0  0
   11.0780  -12.2940    0.0000 C   0  0
   11.7930  -12.7060    0.0000 C   0  0
   12.5070  -12.2940    0.0000 C   0  0
   13.2220  -12.7060    0.0000 C   0  0
   13.9360  -12.2940    0.0000 C   0  0
   13.9360  -11.4690    0.0000 O   0  0
   22.5100  -17.2440    0.0000 C   0  0
   21.7950  -17.6560    0.0000 C   0  0
   21.0810  -17.2440    0.0000 C   0  0
   20.3660  -17.6560    0.0000 C   0  0
   19.6520  -17.2440    0.0000 C   0  0
   18.9380  -17.6560    0.0000 C   0  0
   18.2230  -17.2440    0.0000 C   0  0
   17.5090  -17.6560    0.0000 C   0  0
   17.5090  -18.4820    0.0000 C   0  0
   16.7940  -18.8940    0.0000 C   0  0
   16.0800  -18.4820    0.0000 C   0  0
   15.3650  -18.8940    0.0000 C   0  0
   14.6510  -18.4820    0.0000 C   0  0
   14.6510  -17.6560    0.0000 C   0  0
   13.9360  -17.2440    0.0000 C   0  0
   13.9360  -16.4190    0.0000 C   0  0
   14.6510  -16.0060    0.0000 C   0  0
   14.6510  -15.1820    0.0000 C   0  0
   15.3650  -14.7690    0.0000 C   0  0
   15.3650  -13.9440    0.0000 C   0  0
   14.6510  -13.5320    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10623

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17230

> <Molecular_Formula>
C44H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.541087

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   33.4770  -13.0090    0.0000 C   0  0
   33.4770  -13.8340    0.0000 C   0  0  1  0  0  0
   32.7620  -14.2460    0.0000 C   0  0
   32.7620  -12.5960    0.0000 O   0  0
   32.0480  -13.8340    0.0000 O   0  0
   34.1910  -14.2460    0.0000 O   0  0
   32.7620  -11.7710    0.0000 P   0  0
   33.5870  -11.7710    0.0000 O   0  0
   31.9370  -11.7710    0.0000 O   0  0
   32.7620  -10.9460    0.0000 O   0  0
   32.0480  -10.5340    0.0000 C   0  0
   32.0480   -9.7090    0.0000 C   0  0  2  0  0  0
   31.3330   -9.2960    0.0000 C   0  0
   31.3330   -8.4710    0.0000 O   0  0
   32.7620   -9.2960    0.0000 O   0  0
   28.4750  -15.0710    0.0000 C   0  0
   27.7610  -15.4840    0.0000 C   0  0
   27.0460  -15.0710    0.0000 C   0  0
   26.3320  -15.4840    0.0000 C   0  0
   25.6170  -15.0710    0.0000 C   0  0
   24.9030  -15.4840    0.0000 C   0  0
   24.1880  -15.0710    0.0000 C   0  0
   24.1880  -14.2460    0.0000 C   0  0
   24.9030  -13.8340    0.0000 C   0  0
   25.6170  -14.2460    0.0000 C   0  0
   26.3320  -13.8340    0.0000 C   0  0
   27.0460  -14.2460    0.0000 C   0  0
   27.7610  -13.8340    0.0000 C   0  0
   28.4750  -14.2460    0.0000 C   0  0
   29.1900  -13.8340    0.0000 C   0  0
   29.9040  -14.2460    0.0000 C   0  0
   30.6190  -13.8340    0.0000 C   0  0
   31.3330  -14.2460    0.0000 C   0  0
   31.3330  -15.0710    0.0000 O   0  0
   37.7630  -13.0090    0.0000 C   0  0
   38.4780  -12.5960    0.0000 C   0  0
   38.4780  -11.7710    0.0000 C   0  0
   39.1920  -11.3590    0.0000 C   0  0
   39.1920  -10.5340    0.0000 C   0  0
   39.9070  -10.1210    0.0000 C   0  0
   40.6210  -10.5340    0.0000 C   0  0
   40.6210  -11.3590    0.0000 C   0  0
   41.3360  -11.7710    0.0000 C   0  0
   41.3360  -12.5960    0.0000 C   0  0
   40.6210  -13.0090    0.0000 C   0  0
   40.6210  -13.8340    0.0000 C   0  0
   39.9070  -14.2460    0.0000 C   0  0
   39.1920  -13.8340    0.0000 C   0  0
   38.4780  -14.2460    0.0000 C   0  0
   37.7630  -13.8340    0.0000 C   0  0
   37.0490  -14.2460    0.0000 C   0  0
   36.3340  -13.8340    0.0000 C   0  0
   35.6200  -14.2460    0.0000 C   0  0
   34.9060  -13.8340    0.0000 C   0  0
   34.9060  -13.0090    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10624

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17231

> <Molecular_Formula>
C44H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.541087

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.9760  -13.3960    0.0000 C   0  0
   18.2620  -13.8080    0.0000 C   0  0  1  0  0  0
   17.5480  -13.3960    0.0000 C   0  0
   19.6910  -13.8080    0.0000 O   0  0
   16.8330  -13.8080    0.0000 O   0  0
   18.2620  -14.6330    0.0000 O   0  0
   20.4060  -13.3960    0.0000 P   0  0
   20.8180  -14.1100    0.0000 O   0  0
   19.9930  -12.6810    0.0000 O   0  0
   21.1200  -12.9830    0.0000 O   0  0
   21.8340  -13.3960    0.0000 C   0  0
   22.5490  -12.9830    0.0000 C   0  0  2  0  0  0
   23.2630  -13.3960    0.0000 C   0  0
   23.9780  -12.9830    0.0000 O   0  0
   22.5490  -12.1580    0.0000 O   0  0
   10.4030  -17.5200    0.0000 C   0  0
    9.6880  -17.1080    0.0000 C   0  0
    9.6880  -16.2830    0.0000 C   0  0
    8.9740  -15.8700    0.0000 C   0  0
    8.9740  -15.0460    0.0000 C   0  0
    8.2600  -14.6330    0.0000 C   0  0
    8.2600  -13.8080    0.0000 C   0  0
    8.9740  -13.3960    0.0000 C   0  0
    9.6880  -13.8080    0.0000 C   0  0
   10.4030  -13.3960    0.0000 C   0  0
   11.1170  -13.8080    0.0000 C   0  0
   11.8320  -13.3960    0.0000 C   0  0
   12.5460  -13.8080    0.0000 C   0  0
   13.2610  -13.3960    0.0000 C   0  0
   13.9750  -13.8080    0.0000 C   0  0
   14.6900  -13.3960    0.0000 C   0  0
   15.4040  -13.8080    0.0000 C   0  0
   16.1190  -13.3960    0.0000 C   0  0
   16.1190  -12.5700    0.0000 O   0  0
   17.5480  -18.3460    0.0000 C   0  0
   17.5480  -17.5200    0.0000 C   0  0
   18.2620  -17.1080    0.0000 C   0  0
   18.9760  -17.5200    0.0000 C   0  0
   19.6910  -17.1080    0.0000 C   0  0
   20.4060  -17.5200    0.0000 C   0  0
   20.4060  -18.3460    0.0000 C   0  0
   19.6910  -18.7580    0.0000 C   0  0
   19.6910  -19.5830    0.0000 C   0  0
   18.9760  -19.9960    0.0000 C   0  0
   18.2620  -19.5830    0.0000 C   0  0
   17.5480  -19.9960    0.0000 C   0  0
   16.8330  -19.5830    0.0000 C   0  0
   16.8330  -18.7580    0.0000 C   0  0
   16.1190  -18.3460    0.0000 C   0  0
   16.1190  -17.5200    0.0000 C   0  0
   16.8330  -17.1080    0.0000 C   0  0
   16.8330  -16.2830    0.0000 C   0  0
   17.5480  -15.8700    0.0000 C   0  0
   17.5480  -15.0460    0.0000 C   0  0
   16.8330  -14.6330    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10625

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17232

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   30.1810   -8.6630    0.0000 C   0  0
   30.1810   -7.8380    0.0000 C   0  0  1  0  0  0
   29.4660   -7.4260    0.0000 C   0  0
   30.8950   -9.0760    0.0000 O   0  0
   28.7520   -7.8380    0.0000 O   0  0
   30.8950   -7.4260    0.0000 O   0  0
   30.8950   -9.9010    0.0000 P   0  0
   30.0700   -9.9010    0.0000 O   0  0
   31.7200   -9.9010    0.0000 O   0  0
   30.8950  -10.7260    0.0000 O   0  0
   31.6100  -11.1380    0.0000 C   0  0
   31.6100  -11.9630    0.0000 C   0  0  2  0  0  0
   32.3240  -12.3760    0.0000 C   0  0
   32.3240  -13.2010    0.0000 O   0  0
   30.8950  -12.3760    0.0000 O   0  0
   22.3220  -11.5510    0.0000 C   0  0
   21.6070  -11.1380    0.0000 C   0  0
   21.6070  -10.3130    0.0000 C   0  0
   20.8930   -9.9010    0.0000 C   0  0
   20.8930   -9.0760    0.0000 C   0  0
   20.1780   -8.6630    0.0000 C   0  0
   20.1780   -7.8380    0.0000 C   0  0
   20.8930   -7.4260    0.0000 C   0  0
   21.6070   -7.8380    0.0000 C   0  0
   22.3220   -7.4260    0.0000 C   0  0
   23.0360   -7.8380    0.0000 C   0  0
   23.7510   -7.4260    0.0000 C   0  0
   24.4650   -7.8380    0.0000 C   0  0
   25.1800   -7.4260    0.0000 C   0  0
   25.8940   -7.8380    0.0000 C   0  0
   26.6080   -7.4260    0.0000 C   0  0
   27.3230   -7.8380    0.0000 C   0  0
   28.0370   -7.4260    0.0000 C   0  0
   28.0370   -6.6010    0.0000 O   0  0
   35.8970   -6.1880    0.0000 C   0  0
   35.1820   -6.6010    0.0000 C   0  0
   34.4680   -6.1880    0.0000 C   0  0
   34.4680   -5.3630    0.0000 C   0  0
   33.7530   -4.9510    0.0000 C   0  0
   33.7530   -4.1260    0.0000 C   0  0
   34.4680   -3.7130    0.0000 C   0  0
   35.1820   -4.1260    0.0000 C   0  0
   35.8970   -3.7130    0.0000 C   0  0
   36.6110   -4.1260    0.0000 C   0  0
   36.6110   -4.9510    0.0000 C   0  0
   37.3260   -5.3630    0.0000 C   0  0
   37.3260   -6.1880    0.0000 C   0  0
   36.6110   -6.6010    0.0000 C   0  0
   36.6110   -7.4260    0.0000 C   0  0
   35.8970   -7.8380    0.0000 C   0  0
   35.1820   -7.4260    0.0000 C   0  0
   34.4680   -7.8380    0.0000 C   0  0
   33.7530   -7.4260    0.0000 C   0  0
   33.0390   -7.8380    0.0000 C   0  0
   32.3240   -7.4260    0.0000 C   0  0
   31.6100   -7.8380    0.0000 C   0  0
   31.6100   -8.6630    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10626

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17233

> <Molecular_Formula>
C46H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.556737

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.9400  -11.8370    0.0000 C   0  0
   15.2260  -12.2500    0.0000 C   0  0  1  0  0  0
   14.5110  -11.8370    0.0000 C   0  0
   16.6550  -12.2500    0.0000 O   0  0
   13.7970  -12.2500    0.0000 O   0  0
   15.2260  -13.0750    0.0000 O   0  0
   17.3690  -11.8370    0.0000 P   0  0
   17.7820  -12.5520    0.0000 O   0  0
   16.9570  -11.1230    0.0000 O   0  0
   18.0840  -11.4250    0.0000 O   0  0
   18.7980  -11.8370    0.0000 C   0  0
   19.5120  -11.4250    0.0000 C   0  0  2  0  0  0
   20.2270  -11.8370    0.0000 C   0  0
   20.9410  -11.4250    0.0000 O   0  0
   19.5120  -10.6000    0.0000 O   0  0
    1.6510  -13.4870    0.0000 C   0  0
    2.3650  -13.0750    0.0000 C   0  0
    3.0800  -13.4870    0.0000 C   0  0
    3.7940  -13.0750    0.0000 C   0  0
    4.5090  -13.4870    0.0000 C   0  0
    5.2230  -13.0750    0.0000 C   0  0
    5.2230  -12.2500    0.0000 C   0  0
    5.9380  -11.8370    0.0000 C   0  0
    6.6520  -12.2500    0.0000 C   0  0
    7.3660  -11.8370    0.0000 C   0  0
    8.0810  -12.2500    0.0000 C   0  0
    8.7950  -11.8370    0.0000 C   0  0
    9.5100  -12.2500    0.0000 C   0  0
   10.2240  -11.8370    0.0000 C   0  0
   10.9390  -12.2500    0.0000 C   0  0
   11.6530  -11.8370    0.0000 C   0  0
   12.3680  -12.2500    0.0000 C   0  0
   13.0820  -11.8370    0.0000 C   0  0
   13.0820  -11.0120    0.0000 O   0  0
   19.5120  -18.0250    0.0000 C   0  0
   18.7980  -18.4370    0.0000 C   0  0
   18.7980  -19.2620    0.0000 C   0  0
   18.0840  -19.6750    0.0000 C   0  0
   18.0840  -20.5000    0.0000 C   0  0
   17.3690  -20.9120    0.0000 C   0  0
   16.6550  -20.5000    0.0000 C   0  0
   16.6550  -19.6750    0.0000 C   0  0
   15.9400  -19.2620    0.0000 C   0  0
   15.9400  -18.4370    0.0000 C   0  0
   16.6550  -18.0250    0.0000 C   0  0
   16.6550  -17.2000    0.0000 C   0  0
   17.3690  -16.7870    0.0000 C   0  0
   18.0840  -17.2000    0.0000 C   0  0
   18.7980  -16.7870    0.0000 C   0  0
   18.7980  -15.9620    0.0000 C   0  0
   18.0840  -15.5500    0.0000 C   0  0
   17.3690  -15.9620    0.0000 C   0  0
   16.6550  -15.5500    0.0000 C   0  0
   16.6550  -14.7250    0.0000 C   0  0
   15.9400  -14.3120    0.0000 C   0  0
   15.9400  -13.4870    0.0000 C   0  0
   16.6550  -13.0750    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10627

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17234

> <Molecular_Formula>
C46H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.541087

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   29.7340   -7.8250    0.0000 C   0  0
   29.7340   -7.0000    0.0000 C   0  0  1  0  0  0
   29.0190   -6.5870    0.0000 C   0  0
   30.4480   -8.2370    0.0000 O   0  0
   28.3050   -7.0000    0.0000 O   0  0
   30.4480   -6.5870    0.0000 O   0  0
   30.4480   -9.0620    0.0000 P   0  0
   29.6230   -9.0620    0.0000 O   0  0
   31.2730   -9.0620    0.0000 O   0  0
   30.4480   -9.8870    0.0000 O   0  0
   31.1620  -10.3000    0.0000 C   0  0
   31.1620  -11.1250    0.0000 C   0  0  2  0  0  0
   31.8770  -11.5370    0.0000 C   0  0
   31.8770  -12.3620    0.0000 O   0  0
   30.4480  -11.5370    0.0000 O   0  0
   21.8740  -10.7120    0.0000 C   0  0
   21.1600  -10.3000    0.0000 C   0  0
   21.1600   -9.4750    0.0000 C   0  0
   20.4450   -9.0620    0.0000 C   0  0
   20.4450   -8.2370    0.0000 C   0  0
   19.7310   -7.8250    0.0000 C   0  0
   19.7310   -7.0000    0.0000 C   0  0
   20.4450   -6.5870    0.0000 C   0  0
   21.1600   -7.0000    0.0000 C   0  0
   21.8740   -6.5870    0.0000 C   0  0
   22.5890   -7.0000    0.0000 C   0  0
   23.3030   -6.5870    0.0000 C   0  0
   24.0180   -7.0000    0.0000 C   0  0
   24.7320   -6.5870    0.0000 C   0  0
   25.4470   -7.0000    0.0000 C   0  0
   26.1610   -6.5870    0.0000 C   0  0
   26.8760   -7.0000    0.0000 C   0  0
   27.5900   -6.5870    0.0000 C   0  0
   27.5900   -5.7620    0.0000 O   0  0
   34.0200   -5.3500    0.0000 C   0  0
   33.3060   -5.7620    0.0000 C   0  0
   32.5910   -5.3500    0.0000 C   0  0
   32.5910   -4.5250    0.0000 C   0  0
   33.3060   -4.1120    0.0000 C   0  0
   33.3060   -3.2870    0.0000 C   0  0
   34.0200   -2.8750    0.0000 C   0  0
   34.7350   -3.2870    0.0000 C   0  0
   35.4490   -2.8750    0.0000 C   0  0
   36.1640   -3.2870    0.0000 C   0  0
   36.1640   -4.1120    0.0000 C   0  0
   36.8780   -4.5250    0.0000 C   0  0
   36.8780   -5.3500    0.0000 C   0  0
   36.1640   -5.7620    0.0000 C   0  0
   36.1640   -6.5870    0.0000 C   0  0
   35.4490   -7.0000    0.0000 C   0  0
   34.7350   -6.5870    0.0000 C   0  0
   34.0200   -7.0000    0.0000 C   0  0
   33.3060   -6.5870    0.0000 C   0  0
   32.5910   -7.0000    0.0000 C   0  0
   31.8770   -6.5870    0.0000 C   0  0
   31.1620   -7.0000    0.0000 C   0  0
   31.1620   -7.8250    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10628

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17235

> <Molecular_Formula>
C46H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.541087

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   14.1670  -11.1730    0.0000 C   0  0
   13.4520  -11.5860    0.0000 C   0  0  1  0  0  0
   12.7380  -11.1730    0.0000 C   0  0
   14.8810  -11.5860    0.0000 O   0  0
   12.0240  -11.5860    0.0000 O   0  0
   13.4520  -12.4100    0.0000 O   0  0
   15.5960  -11.1730    0.0000 P   0  0
   16.0080  -11.8870    0.0000 O   0  0
   15.1830  -10.4580    0.0000 O   0  0
   16.3100  -10.7600    0.0000 O   0  0
   17.0250  -11.1730    0.0000 C   0  0
   17.7390  -10.7600    0.0000 C   0  0  2  0  0  0
   18.4540  -11.1730    0.0000 C   0  0
   19.1680  -10.7600    0.0000 O   0  0
   17.7390   -9.9360    0.0000 O   0  0
   -0.1230  -12.8230    0.0000 C   0  0
    0.5920  -12.4100    0.0000 C   0  0
    1.3060  -12.8230    0.0000 C   0  0
    2.0210  -12.4100    0.0000 C   0  0
    2.7350  -12.8230    0.0000 C   0  0
    3.4500  -12.4100    0.0000 C   0  0
    3.4500  -11.5860    0.0000 C   0  0
    4.1640  -11.1730    0.0000 C   0  0
    4.8790  -11.5860    0.0000 C   0  0
    5.5930  -11.1730    0.0000 C   0  0
    6.3080  -11.5860    0.0000 C   0  0
    7.0220  -11.1730    0.0000 C   0  0
    7.7370  -11.5860    0.0000 C   0  0
    8.4510  -11.1730    0.0000 C   0  0
    9.1660  -11.5860    0.0000 C   0  0
    9.8800  -11.1730    0.0000 C   0  0
   10.5940  -11.5860    0.0000 C   0  0
   11.3090  -11.1730    0.0000 C   0  0
   11.3090  -10.3480    0.0000 O   0  0
   18.4540  -18.5980    0.0000 C   0  0
   17.7390  -19.0100    0.0000 C   0  0
   17.7390  -19.8360    0.0000 C   0  0
   17.0250  -20.2480    0.0000 C   0  0
   16.3100  -19.8360    0.0000 C   0  0
   15.5960  -20.2480    0.0000 C   0  0
   14.8810  -19.8360    0.0000 C   0  0
   14.8810  -19.0100    0.0000 C   0  0
   14.1670  -18.5980    0.0000 C   0  0
   14.1670  -17.7730    0.0000 C   0  0
   14.8810  -17.3600    0.0000 C   0  0
   14.8810  -16.5360    0.0000 C   0  0
   15.5960  -16.1230    0.0000 C   0  0
   16.3100  -16.5360    0.0000 C   0  0
   17.0250  -16.1230    0.0000 C   0  0
   17.0250  -15.2980    0.0000 C   0  0
   16.3100  -14.8860    0.0000 C   0  0
   15.5960  -15.2980    0.0000 C   0  0
   14.8810  -14.8860    0.0000 C   0  0
   14.8810  -14.0600    0.0000 C   0  0
   14.1670  -13.6480    0.0000 C   0  0
   14.1670  -12.8230    0.0000 C   0  0
   14.8810  -12.4100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10629

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17236

> <Molecular_Formula>
C46H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.4400  -11.9100    0.0000 C   0  0
   29.4400  -12.7350    0.0000 C   0  0  1  0  0  0
   28.7250  -13.1470    0.0000 C   0  0
   28.7250  -11.4970    0.0000 O   0  0
   28.0110  -12.7350    0.0000 O   0  0
   30.1540  -13.1470    0.0000 O   0  0
   28.7250  -10.6720    0.0000 P   0  0
   29.5500  -10.6720    0.0000 O   0  0
   27.9000  -10.6720    0.0000 O   0  0
   28.7250   -9.8470    0.0000 O   0  0
   28.0110   -9.4350    0.0000 C   0  0
   28.0110   -8.6100    0.0000 C   0  0  2  0  0  0
   27.2960   -8.1970    0.0000 C   0  0
   27.2960   -7.3720    0.0000 O   0  0
   28.7250   -8.1970    0.0000 O   0  0
   26.5820  -15.2100    0.0000 C   0  0
   26.5820  -14.3850    0.0000 C   0  0
   25.8670  -13.9720    0.0000 C   0  0
   25.1530  -14.3850    0.0000 C   0  0
   24.4380  -13.9720    0.0000 C   0  0
   23.7240  -14.3850    0.0000 C   0  0
   23.0090  -13.9720    0.0000 C   0  0
   22.2950  -14.3850    0.0000 C   0  0
   21.5800  -13.9720    0.0000 C   0  0
   21.5800  -13.1470    0.0000 C   0  0
   22.2950  -12.7350    0.0000 C   0  0
   23.0090  -13.1470    0.0000 C   0  0
   23.7240  -12.7350    0.0000 C   0  0
   24.4380  -13.1470    0.0000 C   0  0
   25.1530  -12.7350    0.0000 C   0  0
   25.8670  -13.1470    0.0000 C   0  0
   26.5820  -12.7350    0.0000 C   0  0
   27.2960  -13.1470    0.0000 C   0  0
   27.2960  -13.9720    0.0000 O   0  0
   41.5860  -13.1470    0.0000 C   0  0
   40.8710  -12.7350    0.0000 C   0  0
   40.1570  -13.1470    0.0000 C   0  0
   39.4420  -12.7350    0.0000 C   0  0
   38.7280  -13.1470    0.0000 C   0  0
   38.0130  -12.7350    0.0000 C   0  0
   37.2990  -13.1470    0.0000 C   0  0
   36.5840  -12.7350    0.0000 C   0  0
   35.8700  -13.1470    0.0000 C   0  0
   35.1550  -12.7350    0.0000 C   0  0
   34.4410  -13.1470    0.0000 C   0  0
   33.7260  -12.7350    0.0000 C   0  0
   33.0120  -13.1470    0.0000 C   0  0
   32.2970  -12.7350    0.0000 C   0  0
   31.5830  -13.1470    0.0000 C   0  0
   30.8680  -12.7350    0.0000 C   0  0
   30.8680  -11.9100    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/16:0)

> <Source_Id>
HMDB10630

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17237

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.7570   -8.6160    0.0000 C   0  0
   28.7570   -7.7910    0.0000 C   0  0  1  0  0  0
   28.0420   -7.3790    0.0000 C   0  0
   29.4710   -9.0290    0.0000 O   0  0
   27.3280   -7.7910    0.0000 O   0  0
   29.4710   -7.3790    0.0000 O   0  0
   29.4710   -9.8540    0.0000 P   0  0
   28.6460   -9.8540    0.0000 O   0  0
   30.2960   -9.8540    0.0000 O   0  0
   29.4710  -10.6790    0.0000 O   0  0
   30.1860  -11.0910    0.0000 C   0  0
   30.1860  -11.9160    0.0000 C   0  0  2  0  0  0
   30.9000  -12.3290    0.0000 C   0  0
   30.9000  -13.1540    0.0000 O   0  0
   29.4710  -12.3290    0.0000 O   0  0
   23.0410  -12.7410    0.0000 C   0  0
   22.3270  -12.3290    0.0000 C   0  0
   22.3270  -11.5040    0.0000 C   0  0
   21.6120  -11.0910    0.0000 C   0  0
   21.6120  -10.2660    0.0000 C   0  0
   20.8980   -9.8540    0.0000 C   0  0
   20.8980   -9.0290    0.0000 C   0  0
   20.1830   -8.6160    0.0000 C   0  0
   20.1830   -7.7910    0.0000 C   0  0
   20.8980   -7.3790    0.0000 C   0  0
   21.6120   -7.7910    0.0000 C   0  0
   22.3270   -7.3790    0.0000 C   0  0
   23.0410   -7.7910    0.0000 C   0  0
   23.7560   -7.3790    0.0000 C   0  0
   24.4700   -7.7910    0.0000 C   0  0
   25.1850   -7.3790    0.0000 C   0  0
   25.8990   -7.7910    0.0000 C   0  0
   26.6140   -7.3790    0.0000 C   0  0
   26.6140   -6.5540    0.0000 O   0  0
   34.4730   -3.6660    0.0000 C   0  0
   35.1870   -4.0790    0.0000 C   0  0
   35.1870   -4.9040    0.0000 C   0  0
   35.9020   -5.3160    0.0000 C   0  0
   35.9020   -6.1410    0.0000 C   0  0
   36.6160   -6.5540    0.0000 C   0  0
   36.6160   -7.3790    0.0000 C   0  0
   35.9020   -7.7910    0.0000 C   0  0
   35.1870   -7.3790    0.0000 C   0  0
   34.4730   -7.7910    0.0000 C   0  0
   33.7580   -7.3790    0.0000 C   0  0
   33.0440   -7.7910    0.0000 C   0  0
   32.3290   -7.3790    0.0000 C   0  0
   31.6150   -7.7910    0.0000 C   0  0
   30.9000   -7.3790    0.0000 C   0  0
   30.1860   -7.7910    0.0000 C   0  0
   30.1860   -8.6160    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/16:1(9Z))

> <Source_Id>
HMDB10631

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17238

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.6400  -12.8460    0.0000 C   0  0
   29.6400  -13.6700    0.0000 C   0  0  1  0  0  0
   28.9260  -14.0830    0.0000 C   0  0
   28.9260  -12.4330    0.0000 O   0  0
   28.2110  -13.6700    0.0000 O   0  0
   30.3550  -14.0830    0.0000 O   0  0
   28.9260  -11.6080    0.0000 P   0  0
   29.7510  -11.6080    0.0000 O   0  0
   28.1010  -11.6080    0.0000 O   0  0
   28.9260  -10.7830    0.0000 O   0  0
   28.2110  -10.3700    0.0000 C   0  0
   28.2110   -9.5460    0.0000 C   0  0  2  0  0  0
   27.4970   -9.1330    0.0000 C   0  0
   27.4970   -8.3080    0.0000 O   0  0
   28.9260   -9.1330    0.0000 O   0  0
   26.7820  -16.1450    0.0000 C   0  0
   26.7820  -15.3200    0.0000 C   0  0
   26.0680  -14.9080    0.0000 C   0  0
   25.3540  -15.3200    0.0000 C   0  0
   24.6390  -14.9080    0.0000 C   0  0
   23.9240  -15.3200    0.0000 C   0  0
   23.2100  -14.9080    0.0000 C   0  0
   22.4960  -15.3200    0.0000 C   0  0
   21.7810  -14.9080    0.0000 C   0  0
   21.7810  -14.0830    0.0000 C   0  0
   22.4960  -13.6700    0.0000 C   0  0
   23.2100  -14.0830    0.0000 C   0  0
   23.9240  -13.6700    0.0000 C   0  0
   24.6390  -14.0830    0.0000 C   0  0
   25.3540  -13.6700    0.0000 C   0  0
   26.0680  -14.0830    0.0000 C   0  0
   26.7820  -13.6700    0.0000 C   0  0
   27.4970  -14.0830    0.0000 C   0  0
   27.4970  -14.9080    0.0000 O   0  0
   43.2150  -14.0830    0.0000 C   0  0
   42.5010  -13.6700    0.0000 C   0  0
   41.7860  -14.0830    0.0000 C   0  0
   41.0720  -13.6700    0.0000 C   0  0
   40.3570  -14.0830    0.0000 C   0  0
   39.6430  -13.6700    0.0000 C   0  0
   38.9280  -14.0830    0.0000 C   0  0
   38.2140  -13.6700    0.0000 C   0  0
   37.5000  -14.0830    0.0000 C   0  0
   36.7850  -13.6700    0.0000 C   0  0
   36.0700  -14.0830    0.0000 C   0  0
   35.3560  -13.6700    0.0000 C   0  0
   34.6420  -14.0830    0.0000 C   0  0
   33.9270  -13.6700    0.0000 C   0  0
   33.2130  -14.0830    0.0000 C   0  0
   32.4980  -13.6700    0.0000 C   0  0
   31.7840  -14.0830    0.0000 C   0  0
   31.0690  -13.6700    0.0000 C   0  0
   31.0690  -12.8460    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/18:0)

> <Source_Id>
HMDB10632

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17239

> <Molecular_Formula>
C42H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.556737

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.9510   -9.0800    0.0000 C   0  0
   29.9510   -8.2560    0.0000 C   0  0  1  0  0  0
   29.2370   -7.8430    0.0000 C   0  0
   30.6660   -9.4930    0.0000 O   0  0
   28.5220   -8.2560    0.0000 O   0  0
   30.6660   -7.8430    0.0000 O   0  0
   30.6660  -10.3180    0.0000 P   0  0
   29.8410  -10.3180    0.0000 O   0  0
   31.4910  -10.3180    0.0000 O   0  0
   30.6660  -11.1430    0.0000 O   0  0
   31.3800  -11.5560    0.0000 C   0  0
   31.3800  -12.3800    0.0000 C   0  0  2  0  0  0
   32.0950  -12.7930    0.0000 C   0  0
   32.0950  -13.6180    0.0000 O   0  0
   30.6660  -12.7930    0.0000 O   0  0
   24.2360  -13.2060    0.0000 C   0  0
   23.5210  -12.7930    0.0000 C   0  0
   23.5210  -11.9680    0.0000 C   0  0
   22.8070  -11.5560    0.0000 C   0  0
   22.8070  -10.7300    0.0000 C   0  0
   22.0920  -10.3180    0.0000 C   0  0
   22.0920   -9.4930    0.0000 C   0  0
   21.3780   -9.0800    0.0000 C   0  0
   21.3780   -8.2560    0.0000 C   0  0
   22.0920   -7.8430    0.0000 C   0  0
   22.8070   -8.2560    0.0000 C   0  0
   23.5210   -7.8430    0.0000 C   0  0
   24.2360   -8.2560    0.0000 C   0  0
   24.9500   -7.8430    0.0000 C   0  0
   25.6650   -8.2560    0.0000 C   0  0
   26.3790   -7.8430    0.0000 C   0  0
   27.0940   -8.2560    0.0000 C   0  0
   27.8080   -7.8430    0.0000 C   0  0
   27.8080   -7.0180    0.0000 O   0  0
   37.0960   -4.1300    0.0000 C   0  0
   37.8110   -4.5430    0.0000 C   0  0
   37.8110   -5.3680    0.0000 C   0  0
   38.5250   -5.7800    0.0000 C   0  0
   38.5250   -6.6060    0.0000 C   0  0
   39.2400   -7.0180    0.0000 C   0  0
   39.2400   -7.8430    0.0000 C   0  0
   38.5250   -8.2560    0.0000 C   0  0
   37.8110   -7.8430    0.0000 C   0  0
   37.0960   -8.2560    0.0000 C   0  0
   36.3820   -7.8430    0.0000 C   0  0
   35.6670   -8.2560    0.0000 C   0  0
   34.9530   -7.8430    0.0000 C   0  0
   34.2380   -8.2560    0.0000 C   0  0
   33.5240   -7.8430    0.0000 C   0  0
   32.8090   -8.2560    0.0000 C   0  0
   32.0950   -7.8430    0.0000 C   0  0
   31.3800   -8.2560    0.0000 C   0  0
   31.3800   -9.0800    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/18:1(11Z))

> <Source_Id>
HMDB10633

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17240

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.9180   -9.3720    0.0000 C   0  0
   29.9180   -8.5470    0.0000 C   0  0  1  0  0  0
   29.2040   -8.1340    0.0000 C   0  0
   30.6330   -9.7840    0.0000 O   0  0
   28.4890   -8.5470    0.0000 O   0  0
   30.6330   -8.1340    0.0000 O   0  0
   30.6330  -10.6100    0.0000 P   0  0
   29.8080  -10.6100    0.0000 O   0  0
   31.4580  -10.6100    0.0000 O   0  0
   30.6330  -11.4340    0.0000 O   0  0
   31.3470  -11.8470    0.0000 C   0  0
   31.3470  -12.6720    0.0000 C   0  0  2  0  0  0
   32.0620  -13.0840    0.0000 C   0  0
   32.0620  -13.9100    0.0000 O   0  0
   30.6330  -13.0840    0.0000 O   0  0
   24.2030  -13.4970    0.0000 C   0  0
   23.4880  -13.0840    0.0000 C   0  0
   23.4880  -12.2600    0.0000 C   0  0
   22.7740  -11.8470    0.0000 C   0  0
   22.7740  -11.0220    0.0000 C   0  0
   22.0590  -10.6100    0.0000 C   0  0
   22.0590   -9.7840    0.0000 C   0  0
   21.3450   -9.3720    0.0000 C   0  0
   21.3450   -8.5470    0.0000 C   0  0
   22.0590   -8.1340    0.0000 C   0  0
   22.7740   -8.5470    0.0000 C   0  0
   23.4880   -8.1340    0.0000 C   0  0
   24.2030   -8.5470    0.0000 C   0  0
   24.9170   -8.1340    0.0000 C   0  0
   25.6320   -8.5470    0.0000 C   0  0
   26.3460   -8.1340    0.0000 C   0  0
   27.0600   -8.5470    0.0000 C   0  0
   27.7750   -8.1340    0.0000 C   0  0
   27.7750   -7.3100    0.0000 O   0  0
   34.9200   -3.1840    0.0000 C   0  0
   35.6340   -3.5970    0.0000 C   0  0
   35.6340   -4.4220    0.0000 C   0  0
   36.3490   -4.8340    0.0000 C   0  0
   36.3490   -5.6600    0.0000 C   0  0
   37.0630   -6.0720    0.0000 C   0  0
   37.0630   -6.8970    0.0000 C   0  0
   37.7780   -7.3100    0.0000 C   0  0
   37.7780   -8.1340    0.0000 C   0  0
   37.0630   -8.5470    0.0000 C   0  0
   36.3490   -8.1340    0.0000 C   0  0
   35.6340   -8.5470    0.0000 C   0  0
   34.9200   -8.1340    0.0000 C   0  0
   34.2050   -8.5470    0.0000 C   0  0
   33.4910   -8.1340    0.0000 C   0  0
   32.7760   -8.5470    0.0000 C   0  0
   32.0620   -8.1340    0.0000 C   0  0
   31.3470   -8.5470    0.0000 C   0  0
   31.3470   -9.3720    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10634

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17241

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.4750   -9.8690    0.0000 C   0  0
   28.4750   -9.0440    0.0000 C   0  0  1  0  0  0
   27.7600   -8.6320    0.0000 C   0  0
   29.1890  -10.2820    0.0000 O   0  0
   27.0460   -9.0440    0.0000 O   0  0
   29.1890   -8.6320    0.0000 O   0  0
   29.1890  -11.1070    0.0000 P   0  0
   28.3640  -11.1070    0.0000 O   0  0
   30.0140  -11.1070    0.0000 O   0  0
   29.1890  -11.9320    0.0000 O   0  0
   29.9040  -12.3440    0.0000 C   0  0
   29.9040  -13.1690    0.0000 C   0  0  2  0  0  0
   30.6180  -13.5820    0.0000 C   0  0
   30.6180  -14.4070    0.0000 O   0  0
   29.1890  -13.5820    0.0000 O   0  0
   22.7590  -13.9940    0.0000 C   0  0
   22.0450  -13.5820    0.0000 C   0  0
   22.0450  -12.7570    0.0000 C   0  0
   21.3300  -12.3440    0.0000 C   0  0
   21.3300  -11.5190    0.0000 C   0  0
   20.6160  -11.1070    0.0000 C   0  0
   20.6160  -10.2820    0.0000 C   0  0
   19.9010   -9.8690    0.0000 C   0  0
   19.9010   -9.0440    0.0000 C   0  0
   20.6160   -8.6320    0.0000 C   0  0
   21.3300   -9.0440    0.0000 C   0  0
   22.0450   -8.6320    0.0000 C   0  0
   22.7590   -9.0440    0.0000 C   0  0
   23.4740   -8.6320    0.0000 C   0  0
   24.1880   -9.0440    0.0000 C   0  0
   24.9030   -8.6320    0.0000 C   0  0
   25.6170   -9.0440    0.0000 C   0  0
   26.3320   -8.6320    0.0000 C   0  0
   26.3320   -7.8070    0.0000 O   0  0
   33.4760   -6.1570    0.0000 C   0  0
   34.1910   -6.5690    0.0000 C   0  0
   34.9050   -6.1570    0.0000 C   0  0
   35.6200   -6.5690    0.0000 C   0  0
   36.3340   -6.1570    0.0000 C   0  0
   37.0490   -6.5690    0.0000 C   0  0
   37.0490   -7.3940    0.0000 C   0  0
   36.3340   -7.8070    0.0000 C   0  0
   36.3340   -8.6320    0.0000 C   0  0
   35.6200   -9.0440    0.0000 C   0  0
   34.9050   -8.6320    0.0000 C   0  0
   34.1910   -9.0440    0.0000 C   0  0
   33.4760   -8.6320    0.0000 C   0  0
   32.7620   -9.0440    0.0000 C   0  0
   32.0470   -8.6320    0.0000 C   0  0
   31.3330   -9.0440    0.0000 C   0  0
   30.6180   -8.6320    0.0000 C   0  0
   29.9040   -9.0440    0.0000 C   0  0
   29.9040   -9.8690    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10635

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17242

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   17.8860  -11.3120    0.0000 C   0  0
   17.1720  -11.7240    0.0000 C   0  0  1  0  0  0
   16.4570  -11.3120    0.0000 C   0  0
   18.6000  -11.7240    0.0000 O   0  0
   15.7430  -11.7240    0.0000 O   0  0
   17.1720  -12.5500    0.0000 O   0  0
   19.3150  -11.3120    0.0000 P   0  0
   19.7280  -12.0260    0.0000 O   0  0
   18.9020  -10.5980    0.0000 O   0  0
   20.0290  -10.9000    0.0000 O   0  0
   20.7440  -11.3120    0.0000 C   0  0
   21.4580  -10.9000    0.0000 C   0  0  2  0  0  0
   22.1730  -11.3120    0.0000 C   0  0
   22.8870  -10.9000    0.0000 O   0  0
   21.4580  -10.0740    0.0000 O   0  0
   11.4560  -16.6740    0.0000 C   0  0
   10.7410  -16.2620    0.0000 C   0  0
   10.7410  -15.4370    0.0000 C   0  0
   10.0270  -15.0240    0.0000 C   0  0
   10.0270  -14.2000    0.0000 C   0  0
    9.3120  -13.7870    0.0000 C   0  0
    9.3120  -12.9620    0.0000 C   0  0
    8.5980  -12.5500    0.0000 C   0  0
    8.5980  -11.7240    0.0000 C   0  0
    9.3120  -11.3120    0.0000 C   0  0
   10.0270  -11.7240    0.0000 C   0  0
   10.7410  -11.3120    0.0000 C   0  0
   11.4560  -11.7240    0.0000 C   0  0
   12.1700  -11.3120    0.0000 C   0  0
   12.8850  -11.7240    0.0000 C   0  0
   13.5990  -11.3120    0.0000 C   0  0
   14.3140  -11.7240    0.0000 C   0  0
   15.0280  -11.3120    0.0000 C   0  0
   15.0280  -10.4870    0.0000 O   0  0
   19.3150  -13.7870    0.0000 C   0  0
   20.0290  -14.2000    0.0000 C   0  0
   20.7440  -13.7870    0.0000 C   0  0
   21.4580  -14.2000    0.0000 C   0  0
   22.1730  -13.7870    0.0000 C   0  0
   22.8870  -14.2000    0.0000 C   0  0
   22.8870  -15.0240    0.0000 C   0  0
   22.1730  -15.4370    0.0000 C   0  0
   22.1730  -16.2620    0.0000 C   0  0
   21.4580  -16.6740    0.0000 C   0  0
   20.7440  -16.2620    0.0000 C   0  0
   20.0290  -16.6740    0.0000 C   0  0
   19.3150  -16.2620    0.0000 C   0  0
   19.3150  -15.4370    0.0000 C   0  0
   18.6000  -15.0240    0.0000 C   0  0
   18.6000  -14.2000    0.0000 C   0  0
   17.8860  -13.7870    0.0000 C   0  0
   17.8860  -12.9620    0.0000 C   0  0
   18.6000  -12.5500    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10636

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17243

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.0940   -9.0660    0.0000 C   0  0
   29.0940   -8.2400    0.0000 C   0  0  1  0  0  0
   28.3790   -7.8280    0.0000 C   0  0
   29.8080   -9.4780    0.0000 O   0  0
   27.6650   -8.2400    0.0000 O   0  0
   29.8080   -7.8280    0.0000 O   0  0
   29.8080  -10.3030    0.0000 P   0  0
   28.9830  -10.3030    0.0000 O   0  0
   30.6330  -10.3030    0.0000 O   0  0
   29.8080  -11.1280    0.0000 O   0  0
   30.5230  -11.5400    0.0000 C   0  0
   30.5230  -12.3660    0.0000 C   0  0  2  0  0  0
   31.2370  -12.7780    0.0000 C   0  0
   31.2370  -13.6030    0.0000 O   0  0
   29.8080  -12.7780    0.0000 O   0  0
   23.3780  -13.1900    0.0000 C   0  0
   22.6640  -12.7780    0.0000 C   0  0
   22.6640  -11.9530    0.0000 C   0  0
   21.9490  -11.5400    0.0000 C   0  0
   21.9490  -10.7160    0.0000 C   0  0
   21.2340  -10.3030    0.0000 C   0  0
   21.2340   -9.4780    0.0000 C   0  0
   20.5200   -9.0660    0.0000 C   0  0
   20.5200   -8.2400    0.0000 C   0  0
   21.2340   -7.8280    0.0000 C   0  0
   21.9490   -8.2400    0.0000 C   0  0
   22.6640   -7.8280    0.0000 C   0  0
   23.3780   -8.2400    0.0000 C   0  0
   24.0920   -7.8280    0.0000 C   0  0
   24.8070   -8.2400    0.0000 C   0  0
   25.5210   -7.8280    0.0000 C   0  0
   26.2360   -8.2400    0.0000 C   0  0
   26.9500   -7.8280    0.0000 C   0  0
   26.9500   -7.0030    0.0000 O   0  0
   34.8100   -4.1160    0.0000 C   0  0
   35.5240   -4.5280    0.0000 C   0  0
   36.2380   -4.1160    0.0000 C   0  0
   36.9530   -4.5280    0.0000 C   0  0
   36.9530   -5.3530    0.0000 C   0  0
   37.6670   -5.7660    0.0000 C   0  0
   37.6670   -6.5900    0.0000 C   0  0
   36.9530   -7.0030    0.0000 C   0  0
   36.9530   -7.8280    0.0000 C   0  0
   36.2380   -8.2400    0.0000 C   0  0
   35.5240   -7.8280    0.0000 C   0  0
   34.8100   -8.2400    0.0000 C   0  0
   34.0950   -7.8280    0.0000 C   0  0
   33.3810   -8.2400    0.0000 C   0  0
   32.6660   -7.8280    0.0000 C   0  0
   31.9520   -8.2400    0.0000 C   0  0
   31.2370   -7.8280    0.0000 C   0  0
   30.5230   -8.2400    0.0000 C   0  0
   30.5230   -9.0660    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10637

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17244

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.3770  -10.2120    0.0000 C   0  0
   16.6630  -10.6240    0.0000 C   0  0  1  0  0  0
   15.9480  -10.2120    0.0000 C   0  0
   18.0920  -10.6240    0.0000 O   0  0
   15.2340  -10.6240    0.0000 O   0  0
   16.6630  -11.4490    0.0000 O   0  0
   18.8060  -10.2120    0.0000 P   0  0
   19.2180  -10.9260    0.0000 O   0  0
   18.3940   -9.4970    0.0000 O   0  0
   19.5200   -9.7990    0.0000 O   0  0
   20.2350  -10.2120    0.0000 C   0  0
   20.9490   -9.7990    0.0000 C   0  0  2  0  0  0
   21.6640  -10.2120    0.0000 C   0  0
   22.3780   -9.7990    0.0000 O   0  0
   20.9490   -8.9740    0.0000 O   0  0
   10.9470  -15.5740    0.0000 C   0  0
   10.2320  -15.1620    0.0000 C   0  0
   10.2320  -14.3370    0.0000 C   0  0
    9.5180  -13.9240    0.0000 C   0  0
    9.5180  -13.0990    0.0000 C   0  0
    8.8030  -12.6870    0.0000 C   0  0
    8.8030  -11.8620    0.0000 C   0  0
    8.0890  -11.4490    0.0000 C   0  0
    8.0890  -10.6240    0.0000 C   0  0
    8.8030  -10.2120    0.0000 C   0  0
    9.5180  -10.6240    0.0000 C   0  0
   10.2320  -10.2120    0.0000 C   0  0
   10.9470  -10.6240    0.0000 C   0  0
   11.6610  -10.2120    0.0000 C   0  0
   12.3760  -10.6240    0.0000 C   0  0
   13.0900  -10.2120    0.0000 C   0  0
   13.8050  -10.6240    0.0000 C   0  0
   14.5190  -10.2120    0.0000 C   0  0
   14.5190   -9.3870    0.0000 O   0  0
   23.0930  -15.1620    0.0000 C   0  0
   22.3780  -15.5740    0.0000 C   0  0
   21.6640  -15.1620    0.0000 C   0  0
   20.9490  -15.5740    0.0000 C   0  0
   20.2350  -15.1620    0.0000 C   0  0
   19.5200  -15.5740    0.0000 C   0  0
   18.8060  -15.1620    0.0000 C   0  0
   18.0920  -15.5740    0.0000 C   0  0
   18.0920  -16.3990    0.0000 C   0  0
   17.3770  -16.8120    0.0000 C   0  0
   16.6630  -16.3990    0.0000 C   0  0
   15.9480  -16.8120    0.0000 C   0  0
   15.2340  -16.3990    0.0000 C   0  0
   15.2340  -15.5740    0.0000 C   0  0
   14.5190  -15.1620    0.0000 C   0  0
   14.5190  -14.3370    0.0000 C   0  0
   15.2340  -13.9240    0.0000 C   0  0
   15.2340  -13.0990    0.0000 C   0  0
   15.9480  -12.6870    0.0000 C   0  0
   15.9480  -11.8620    0.0000 C   0  0
   15.2340  -11.4490    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10638

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
17245

> <Molecular_Formula>
C44H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.541087

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   28.4720  -12.7610    0.0000 C   0  0
   28.4720  -13.5860    0.0000 C   0  0  1  0  0  0
   27.7580  -13.9990    0.0000 C   0  0
   27.7580  -12.3490    0.0000 O   0  0
   27.0430  -13.5860    0.0000 O   0  0
   29.1870  -13.9990    0.0000 O   0  0
   27.7580  -11.5240    0.0000 P   0  0
   28.5830  -11.5240    0.0000 O   0  0
   26.9330  -11.5240    0.0000 O   0  0
   27.7580  -10.6990    0.0000 O   0  0
   27.0430  -10.2860    0.0000 C   0  0
   27.0430   -9.4610    0.0000 C   0  0  2  0  0  0
   26.3290   -9.0490    0.0000 C   0  0
   26.3290   -8.2240    0.0000 O   0  0
   27.7580   -9.0490    0.0000 O   0  0
   25.6140  -16.0610    0.0000 C   0  0
   25.6140  -15.2360    0.0000 C   0  0
   24.9000  -14.8240    0.0000 C   0  0
   24.1850  -15.2360    0.0000 C   0  0
   23.4710  -14.8240    0.0000 C   0  0
   22.7560  -15.2360    0.0000 C   0  0
   22.0420  -14.8240    0.0000 C   0  0
   21.3280  -15.2360    0.0000 C   0  0
   20.6130  -14.8240    0.0000 C   0  0
   20.6130  -13.9990    0.0000 C   0  0
   21.3280  -13.5860    0.0000 C   0  0
   22.0420  -13.9990    0.0000 C   0  0
   22.7560  -13.5860    0.0000 C   0  0
   23.4710  -13.9990    0.0000 C   0  0
   24.1850  -13.5860    0.0000 C   0  0
   24.9000  -13.9990    0.0000 C   0  0
   25.6140  -13.5860    0.0000 C   0  0
   26.3290  -13.9990    0.0000 C   0  0
   26.3290  -14.8240    0.0000 O   0  0
   32.7590  -12.7610    0.0000 C   0  0
   33.4740  -12.3490    0.0000 C   0  0
   33.4740  -11.5240    0.0000 C   0  0
   34.1880  -11.1110    0.0000 C   0  0
   34.1880  -10.2860    0.0000 C   0  0
   34.9020   -9.8740    0.0000 C   0  0
   35.6170  -10.2860    0.0000 C   0  0
   35.6170  -11.1110    0.0000 C   0  0
   36.3310  -11.5240    0.0000 C   0  0
   36.3310  -12.3490    0.0000 C   0  0
   35.6170  -12.7610    0.0000 C   0  0
   35.6170  -13.5860    0.0000 C   0  0
   34.9020  -13.9990    0.0000 C   0  0
   34.1880  -13.5860    0.0000 C   0  0
   33.4740  -13.9990    0.0000 C   0  0
   32.7590  -13.5860    0.0000 C   0  0
   32.0440  -13.9990    0.0000 C   0  0
   31.3300  -13.5860    0.0000 C   0  0
   30.6160  -13.9990    0.0000 C   0  0
   29.9010  -13.5860    0.0000 C   0  0
   29.9010  -12.7610    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10639

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17246

> <Molecular_Formula>
C44H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.541087

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.7230   -9.8990    0.0000 C   0  0
   17.0080  -10.3110    0.0000 C   0  0  1  0  0  0
   16.2940   -9.8990    0.0000 C   0  0
   18.4370  -10.3110    0.0000 O   0  0
   15.5790  -10.3110    0.0000 O   0  0
   17.0080  -11.1360    0.0000 O   0  0
   19.1520   -9.8990    0.0000 P   0  0
   19.5640  -10.6130    0.0000 O   0  0
   18.7390   -9.1840    0.0000 O   0  0
   19.8660   -9.4860    0.0000 O   0  0
   20.5810   -9.8990    0.0000 C   0  0
   21.2950   -9.4860    0.0000 C   0  0  2  0  0  0
   22.0100   -9.8990    0.0000 C   0  0
   22.7240   -9.4860    0.0000 O   0  0
   21.2950   -8.6610    0.0000 O   0  0
   11.2930  -15.2610    0.0000 C   0  0
   10.5780  -14.8490    0.0000 C   0  0
   10.5780  -14.0240    0.0000 C   0  0
    9.8640  -13.6110    0.0000 C   0  0
    9.8640  -12.7860    0.0000 C   0  0
    9.1490  -12.3740    0.0000 C   0  0
    9.1490  -11.5490    0.0000 C   0  0
    8.4350  -11.1360    0.0000 C   0  0
    8.4350  -10.3110    0.0000 C   0  0
    9.1490   -9.8990    0.0000 C   0  0
    9.8640  -10.3110    0.0000 C   0  0
   10.5780   -9.8990    0.0000 C   0  0
   11.2930  -10.3110    0.0000 C   0  0
   12.0070   -9.8990    0.0000 C   0  0
   12.7220  -10.3110    0.0000 C   0  0
   13.4360   -9.8990    0.0000 C   0  0
   14.1500  -10.3110    0.0000 C   0  0
   14.8650   -9.8990    0.0000 C   0  0
   14.8650   -9.0740    0.0000 O   0  0
   16.2940  -14.8490    0.0000 C   0  0
   16.2940  -14.0240    0.0000 C   0  0
   17.0080  -13.6110    0.0000 C   0  0
   17.7230  -14.0240    0.0000 C   0  0
   18.4370  -13.6110    0.0000 C   0  0
   19.1520  -14.0240    0.0000 C   0  0
   19.1520  -14.8490    0.0000 C   0  0
   18.4370  -15.2610    0.0000 C   0  0
   18.4370  -16.0860    0.0000 C   0  0
   17.7230  -16.4990    0.0000 C   0  0
   17.0080  -16.0860    0.0000 C   0  0
   16.2940  -16.4990    0.0000 C   0  0
   15.5790  -16.0860    0.0000 C   0  0
   15.5790  -15.2610    0.0000 C   0  0
   14.8650  -14.8490    0.0000 C   0  0
   14.8650  -14.0240    0.0000 C   0  0
   15.5790  -13.6110    0.0000 C   0  0
   15.5790  -12.7860    0.0000 C   0  0
   16.2940  -12.3740    0.0000 C   0  0
   16.2940  -11.5490    0.0000 C   0  0
   15.5790  -11.1360    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10640

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17247

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.7700   -8.6530    0.0000 C   0  0
   27.7700   -7.8280    0.0000 C   0  0  1  0  0  0
   27.0560   -7.4160    0.0000 C   0  0
   28.4850   -9.0660    0.0000 O   0  0
   26.3410   -7.8280    0.0000 O   0  0
   28.4850   -7.4160    0.0000 O   0  0
   28.4850   -9.8910    0.0000 P   0  0
   27.6600   -9.8910    0.0000 O   0  0
   29.3100   -9.8910    0.0000 O   0  0
   28.4850  -10.7160    0.0000 O   0  0
   29.1990  -11.1280    0.0000 C   0  0
   29.1990  -11.9530    0.0000 C   0  0  2  0  0  0
   29.9140  -12.3660    0.0000 C   0  0
   29.9140  -13.1910    0.0000 O   0  0
   28.4850  -12.3660    0.0000 O   0  0
   22.0540  -12.7780    0.0000 C   0  0
   21.3400  -12.3660    0.0000 C   0  0
   21.3400  -11.5410    0.0000 C   0  0
   20.6250  -11.1280    0.0000 C   0  0
   20.6250  -10.3030    0.0000 C   0  0
   19.9110   -9.8910    0.0000 C   0  0
   19.9110   -9.0660    0.0000 C   0  0
   19.1960   -8.6530    0.0000 C   0  0
   19.1960   -7.8280    0.0000 C   0  0
   19.9110   -7.4160    0.0000 C   0  0
   20.6250   -7.8280    0.0000 C   0  0
   21.3400   -7.4160    0.0000 C   0  0
   22.0540   -7.8280    0.0000 C   0  0
   22.7690   -7.4160    0.0000 C   0  0
   23.4830   -7.8280    0.0000 C   0  0
   24.1980   -7.4160    0.0000 C   0  0
   24.9120   -7.8280    0.0000 C   0  0
   25.6270   -7.4160    0.0000 C   0  0
   25.6270   -6.5910    0.0000 O   0  0
   33.4860   -6.1780    0.0000 C   0  0
   32.7710   -6.5910    0.0000 C   0  0
   32.0570   -6.1780    0.0000 C   0  0
   32.0570   -5.3530    0.0000 C   0  0
   31.3420   -4.9410    0.0000 C   0  0
   31.3420   -4.1160    0.0000 C   0  0
   32.0570   -3.7030    0.0000 C   0  0
   32.7710   -4.1160    0.0000 C   0  0
   33.4860   -3.7030    0.0000 C   0  0
   34.2000   -4.1160    0.0000 C   0  0
   34.2000   -4.9410    0.0000 C   0  0
   34.9150   -5.3530    0.0000 C   0  0
   34.9150   -6.1780    0.0000 C   0  0
   34.2000   -6.5910    0.0000 C   0  0
   34.2000   -7.4160    0.0000 C   0  0
   33.4860   -7.8280    0.0000 C   0  0
   32.7710   -7.4160    0.0000 C   0  0
   32.0570   -7.8280    0.0000 C   0  0
   31.3420   -7.4160    0.0000 C   0  0
   30.6280   -7.8280    0.0000 C   0  0
   29.9140   -7.4160    0.0000 C   0  0
   29.1990   -7.8280    0.0000 C   0  0
   29.1990   -8.6530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10641

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17248

> <Molecular_Formula>
C46H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.556737

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.7180  -10.9510    0.0000 C   0  0
   16.0040  -11.3640    0.0000 C   0  0  1  0  0  0
   15.2890  -10.9510    0.0000 C   0  0
   17.4330  -11.3640    0.0000 O   0  0
   14.5750  -11.3640    0.0000 O   0  0
   16.0040  -12.1890    0.0000 O   0  0
   18.1470  -10.9510    0.0000 P   0  0
   18.5600  -11.6660    0.0000 O   0  0
   17.7350  -10.2370    0.0000 O   0  0
   18.8620  -10.5390    0.0000 O   0  0
   19.5760  -10.9510    0.0000 C   0  0
   20.2910  -10.5390    0.0000 C   0  0  2  0  0  0
   21.0050  -10.9510    0.0000 C   0  0
   21.7200  -10.5390    0.0000 O   0  0
   20.2910   -9.7140    0.0000 O   0  0
    2.4290  -12.6010    0.0000 C   0  0
    3.1430  -12.1890    0.0000 C   0  0
    3.8580  -12.6010    0.0000 C   0  0
    4.5720  -12.1890    0.0000 C   0  0
    5.2870  -12.6010    0.0000 C   0  0
    6.0010  -12.1890    0.0000 C   0  0
    6.7160  -12.6010    0.0000 C   0  0
    7.4300  -12.1890    0.0000 C   0  0
    7.4300  -11.3640    0.0000 C   0  0
    8.1450  -10.9510    0.0000 C   0  0
    8.8590  -11.3640    0.0000 C   0  0
    9.5740  -10.9510    0.0000 C   0  0
   10.2880  -11.3640    0.0000 C   0  0
   11.0020  -10.9510    0.0000 C   0  0
   11.7170  -11.3640    0.0000 C   0  0
   12.4320  -10.9510    0.0000 C   0  0
   13.1460  -11.3640    0.0000 C   0  0
   13.8600  -10.9510    0.0000 C   0  0
   13.8600  -10.1260    0.0000 O   0  0
   20.2910  -17.1390    0.0000 C   0  0
   19.5760  -17.5510    0.0000 C   0  0
   19.5760  -18.3760    0.0000 C   0  0
   18.8620  -18.7890    0.0000 C   0  0
   18.8620  -19.6140    0.0000 C   0  0
   18.1470  -20.0260    0.0000 C   0  0
   17.4330  -19.6140    0.0000 C   0  0
   17.4330  -18.7890    0.0000 C   0  0
   16.7180  -18.3760    0.0000 C   0  0
   16.7180  -17.5510    0.0000 C   0  0
   17.4330  -17.1390    0.0000 C   0  0
   17.4330  -16.3140    0.0000 C   0  0
   18.1470  -15.9010    0.0000 C   0  0
   18.8620  -16.3140    0.0000 C   0  0
   19.5760  -15.9010    0.0000 C   0  0
   19.5760  -15.0760    0.0000 C   0  0
   18.8620  -14.6640    0.0000 C   0  0
   18.1470  -15.0760    0.0000 C   0  0
   17.4330  -14.6640    0.0000 C   0  0
   17.4330  -13.8390    0.0000 C   0  0
   16.7180  -13.4260    0.0000 C   0  0
   16.7180  -12.6010    0.0000 C   0  0
   17.4330  -12.1890    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10642

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17249

> <Molecular_Formula>
C46H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.541087

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   28.4520   -9.3760    0.0000 C   0  0
   28.4520   -8.5520    0.0000 C   0  0  1  0  0  0
   27.7380   -8.1390    0.0000 C   0  0
   29.1670   -9.7890    0.0000 O   0  0
   27.0230   -8.5520    0.0000 O   0  0
   29.1670   -8.1390    0.0000 O   0  0
   29.1670  -10.6140    0.0000 P   0  0
   28.3420  -10.6140    0.0000 O   0  0
   29.9920  -10.6140    0.0000 O   0  0
   29.1670  -11.4390    0.0000 O   0  0
   29.8810  -11.8520    0.0000 C   0  0
   29.8810  -12.6760    0.0000 C   0  0  2  0  0  0
   30.5960  -13.0890    0.0000 C   0  0
   30.5960  -13.9140    0.0000 O   0  0
   29.1670  -13.0890    0.0000 O   0  0
   22.7360  -13.5020    0.0000 C   0  0
   22.0220  -13.0890    0.0000 C   0  0
   22.0220  -12.2640    0.0000 C   0  0
   21.3080  -11.8520    0.0000 C   0  0
   21.3080  -11.0260    0.0000 C   0  0
   20.5930  -10.6140    0.0000 C   0  0
   20.5930   -9.7890    0.0000 C   0  0
   19.8790   -9.3760    0.0000 C   0  0
   19.8790   -8.5520    0.0000 C   0  0
   20.5930   -8.1390    0.0000 C   0  0
   21.3080   -8.5520    0.0000 C   0  0
   22.0220   -8.1390    0.0000 C   0  0
   22.7360   -8.5520    0.0000 C   0  0
   23.4510   -8.1390    0.0000 C   0  0
   24.1650   -8.5520    0.0000 C   0  0
   24.8800   -8.1390    0.0000 C   0  0
   25.5940   -8.5520    0.0000 C   0  0
   26.3090   -8.1390    0.0000 C   0  0
   26.3090   -7.3140    0.0000 O   0  0
   32.7390   -6.9020    0.0000 C   0  0
   32.0250   -7.3140    0.0000 C   0  0
   31.3100   -6.9020    0.0000 C   0  0
   31.3100   -6.0760    0.0000 C   0  0
   32.0250   -5.6640    0.0000 C   0  0
   32.0250   -4.8390    0.0000 C   0  0
   32.7390   -4.4260    0.0000 C   0  0
   33.4540   -4.8390    0.0000 C   0  0
   34.1680   -4.4260    0.0000 C   0  0
   34.8820   -4.8390    0.0000 C   0  0
   34.8820   -5.6640    0.0000 C   0  0
   35.5970   -6.0760    0.0000 C   0  0
   35.5970   -6.9020    0.0000 C   0  0
   34.8820   -7.3140    0.0000 C   0  0
   34.8820   -8.1390    0.0000 C   0  0
   34.1680   -8.5520    0.0000 C   0  0
   33.4540   -8.1390    0.0000 C   0  0
   32.7390   -8.5520    0.0000 C   0  0
   32.0250   -8.1390    0.0000 C   0  0
   31.3100   -8.5520    0.0000 C   0  0
   30.5960   -8.1390    0.0000 C   0  0
   29.8810   -8.5520    0.0000 C   0  0
   29.8810   -9.3760    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10643

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17250

> <Molecular_Formula>
C46H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.541087

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.6920  -10.7980    0.0000 C   0  0
   14.9770  -11.2100    0.0000 C   0  0  1  0  0  0
   14.2630  -10.7980    0.0000 C   0  0
   16.4060  -11.2100    0.0000 O   0  0
   13.5480  -11.2100    0.0000 O   0  0
   14.9770  -12.0350    0.0000 O   0  0
   17.1200  -10.7980    0.0000 P   0  0
   17.5330  -11.5120    0.0000 O   0  0
   16.7080  -10.0830    0.0000 O   0  0
   17.8350  -10.3850    0.0000 O   0  0
   18.5490  -10.7980    0.0000 C   0  0
   19.2640  -10.3850    0.0000 C   0  0  2  0  0  0
   19.9780  -10.7980    0.0000 C   0  0
   20.6930  -10.3850    0.0000 O   0  0
   19.2640   -9.5600    0.0000 O   0  0
    1.4020  -12.4480    0.0000 C   0  0
    2.1170  -12.0350    0.0000 C   0  0
    2.8310  -12.4480    0.0000 C   0  0
    3.5460  -12.0350    0.0000 C   0  0
    4.2600  -12.4480    0.0000 C   0  0
    4.9740  -12.0350    0.0000 C   0  0
    5.6890  -12.4480    0.0000 C   0  0
    6.4030  -12.0350    0.0000 C   0  0
    6.4030  -11.2100    0.0000 C   0  0
    7.1180  -10.7980    0.0000 C   0  0
    7.8320  -11.2100    0.0000 C   0  0
    8.5470  -10.7980    0.0000 C   0  0
    9.2610  -11.2100    0.0000 C   0  0
    9.9760  -10.7980    0.0000 C   0  0
   10.6900  -11.2100    0.0000 C   0  0
   11.4050  -10.7980    0.0000 C   0  0
   12.1190  -11.2100    0.0000 C   0  0
   12.8340  -10.7980    0.0000 C   0  0
   12.8340   -9.9730    0.0000 O   0  0
   19.9780  -18.2230    0.0000 C   0  0
   19.2640  -18.6350    0.0000 C   0  0
   19.2640  -19.4600    0.0000 C   0  0
   18.5490  -19.8730    0.0000 C   0  0
   17.8350  -19.4600    0.0000 C   0  0
   17.1200  -19.8730    0.0000 C   0  0
   16.4060  -19.4600    0.0000 C   0  0
   16.4060  -18.6350    0.0000 C   0  0
   15.6920  -18.2230    0.0000 C   0  0
   15.6920  -17.3980    0.0000 C   0  0
   16.4060  -16.9850    0.0000 C   0  0
   16.4060  -16.1600    0.0000 C   0  0
   17.1200  -15.7480    0.0000 C   0  0
   17.8350  -16.1600    0.0000 C   0  0
   18.5490  -15.7480    0.0000 C   0  0
   18.5490  -14.9230    0.0000 C   0  0
   17.8350  -14.5100    0.0000 C   0  0
   17.1200  -14.9230    0.0000 C   0  0
   16.4060  -14.5100    0.0000 C   0  0
   16.4060  -13.6850    0.0000 C   0  0
   15.6920  -13.2730    0.0000 C   0  0
   15.6920  -12.4480    0.0000 C   0  0
   16.4060  -12.0350    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10644

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17251

> <Molecular_Formula>
C46H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.8540  -11.6810    0.0000 C   0  0
   29.8540  -12.5060    0.0000 C   0  0  1  0  0  0
   29.1400  -12.9190    0.0000 C   0  0
   29.1400  -11.2690    0.0000 O   0  0
   28.4250  -12.5060    0.0000 O   0  0
   30.5690  -12.9190    0.0000 O   0  0
   29.1400  -10.4440    0.0000 P   0  0
   29.9650  -10.4440    0.0000 O   0  0
   28.3150  -10.4440    0.0000 O   0  0
   29.1400   -9.6190    0.0000 O   0  0
   28.4250   -9.2060    0.0000 C   0  0
   28.4250   -8.3810    0.0000 C   0  0  2  0  0  0
   27.7110   -7.9690    0.0000 C   0  0
   27.7110   -7.1440    0.0000 O   0  0
   29.1400   -7.9690    0.0000 O   0  0
   25.5670  -17.4560    0.0000 C   0  0
   25.5670  -16.6310    0.0000 C   0  0
   24.8530  -16.2190    0.0000 C   0  0
   24.8530  -15.3940    0.0000 C   0  0
   24.1380  -14.9810    0.0000 C   0  0
   23.4240  -15.3940    0.0000 C   0  0
   22.7100  -14.9810    0.0000 C   0  0
   22.7100  -14.1560    0.0000 C   0  0
   21.9950  -13.7440    0.0000 C   0  0
   21.9950  -12.9190    0.0000 C   0  0
   22.7100  -12.5060    0.0000 C   0  0
   23.4240  -12.9190    0.0000 C   0  0
   24.1380  -12.5060    0.0000 C   0  0
   24.8530  -12.9190    0.0000 C   0  0
   25.5670  -12.5060    0.0000 C   0  0
   26.2820  -12.9190    0.0000 C   0  0
   26.9960  -12.5060    0.0000 C   0  0
   27.7110  -12.9190    0.0000 C   0  0
   27.7110  -13.7440    0.0000 O   0  0
   42.0000  -12.9190    0.0000 C   0  0
   41.2860  -12.5060    0.0000 C   0  0
   40.5710  -12.9190    0.0000 C   0  0
   39.8570  -12.5060    0.0000 C   0  0
   39.1420  -12.9190    0.0000 C   0  0
   38.4280  -12.5060    0.0000 C   0  0
   37.7130  -12.9190    0.0000 C   0  0
   36.9990  -12.5060    0.0000 C   0  0
   36.2840  -12.9190    0.0000 C   0  0
   35.5700  -12.5060    0.0000 C   0  0
   34.8560  -12.9190    0.0000 C   0  0
   34.1410  -12.5060    0.0000 C   0  0
   33.4270  -12.9190    0.0000 C   0  0
   32.7120  -12.5060    0.0000 C   0  0
   31.9980  -12.9190    0.0000 C   0  0
   31.2830  -12.5060    0.0000 C   0  0
   31.2830  -11.6810    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/16:0)

> <Source_Id>
HMDB10645

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17252

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.0440   -9.1580    0.0000 C   0  0
   28.0440   -8.3330    0.0000 C   0  0  1  0  0  0
   27.3290   -7.9200    0.0000 C   0  0
   28.7580   -9.5700    0.0000 O   0  0
   26.6140   -8.3330    0.0000 O   0  0
   28.7580   -7.9200    0.0000 O   0  0
   28.7580  -10.3950    0.0000 P   0  0
   27.9330  -10.3950    0.0000 O   0  0
   29.5830  -10.3950    0.0000 O   0  0
   28.7580  -11.2200    0.0000 O   0  0
   29.4720  -11.6330    0.0000 C   0  0
   29.4720  -12.4580    0.0000 C   0  0  2  0  0  0
   30.1870  -12.8700    0.0000 C   0  0
   30.1870  -13.6950    0.0000 O   0  0
   28.7580  -12.8700    0.0000 O   0  0
   22.3280  -10.8080    0.0000 C   0  0
   21.6130  -10.3950    0.0000 C   0  0
   20.8990  -10.8080    0.0000 C   0  0
   20.1840  -10.3950    0.0000 C   0  0
   19.4700  -10.8080    0.0000 C   0  0
   18.7550  -10.3950    0.0000 C   0  0
   18.7550   -9.5700    0.0000 C   0  0
   19.4700   -9.1580    0.0000 C   0  0
   19.4700   -8.3330    0.0000 C   0  0
   20.1840   -7.9200    0.0000 C   0  0
   20.8990   -8.3330    0.0000 C   0  0
   21.6130   -7.9200    0.0000 C   0  0
   22.3280   -8.3330    0.0000 C   0  0
   23.0420   -7.9200    0.0000 C   0  0
   23.7570   -8.3330    0.0000 C   0  0
   24.4710   -7.9200    0.0000 C   0  0
   25.1860   -8.3330    0.0000 C   0  0
   25.9000   -7.9200    0.0000 C   0  0
   25.9000   -7.0950    0.0000 O   0  0
   33.7590   -4.2080    0.0000 C   0  0
   34.4740   -4.6200    0.0000 C   0  0
   34.4740   -5.4450    0.0000 C   0  0
   35.1880   -5.8580    0.0000 C   0  0
   35.1880   -6.6830    0.0000 C   0  0
   35.9030   -7.0950    0.0000 C   0  0
   35.9030   -7.9200    0.0000 C   0  0
   35.1880   -8.3330    0.0000 C   0  0
   34.4740   -7.9200    0.0000 C   0  0
   33.7590   -8.3330    0.0000 C   0  0
   33.0450   -7.9200    0.0000 C   0  0
   32.3300   -8.3330    0.0000 C   0  0
   31.6160   -7.9200    0.0000 C   0  0
   30.9010   -8.3330    0.0000 C   0  0
   30.1870   -7.9200    0.0000 C   0  0
   29.4720   -8.3330    0.0000 C   0  0
   29.4720   -9.1580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10646

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17253

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.8480  -12.3960    0.0000 C   0  0
   29.8480  -13.2210    0.0000 C   0  0  1  0  0  0
   29.1330  -13.6330    0.0000 C   0  0
   29.1330  -11.9830    0.0000 O   0  0
   28.4180  -13.2210    0.0000 O   0  0
   30.5620  -13.6330    0.0000 O   0  0
   29.1330  -11.1580    0.0000 P   0  0
   29.9580  -11.1580    0.0000 O   0  0
   28.3080  -11.1580    0.0000 O   0  0
   29.1330  -10.3330    0.0000 O   0  0
   28.4180   -9.9210    0.0000 C   0  0
   28.4180   -9.0960    0.0000 C   0  0  2  0  0  0
   27.7040   -8.6830    0.0000 C   0  0
   27.7040   -7.8580    0.0000 O   0  0
   29.1330   -8.6830    0.0000 O   0  0
   25.5610  -18.1710    0.0000 C   0  0
   25.5610  -17.3460    0.0000 C   0  0
   24.8460  -16.9330    0.0000 C   0  0
   24.8460  -16.1080    0.0000 C   0  0
   24.1320  -15.6960    0.0000 C   0  0
   23.4170  -16.1080    0.0000 C   0  0
   22.7030  -15.6960    0.0000 C   0  0
   22.7030  -14.8710    0.0000 C   0  0
   21.9880  -14.4580    0.0000 C   0  0
   21.9880  -13.6330    0.0000 C   0  0
   22.7030  -13.2210    0.0000 C   0  0
   23.4170  -13.6330    0.0000 C   0  0
   24.1320  -13.2210    0.0000 C   0  0
   24.8460  -13.6330    0.0000 C   0  0
   25.5610  -13.2210    0.0000 C   0  0
   26.2750  -13.6330    0.0000 C   0  0
   26.9900  -13.2210    0.0000 C   0  0
   27.7040  -13.6330    0.0000 C   0  0
   27.7040  -14.4580    0.0000 O   0  0
   43.4220  -13.6330    0.0000 C   0  0
   42.7080  -13.2210    0.0000 C   0  0
   41.9940  -13.6330    0.0000 C   0  0
   41.2790  -13.2210    0.0000 C   0  0
   40.5640  -13.6330    0.0000 C   0  0
   39.8500  -13.2210    0.0000 C   0  0
   39.1360  -13.6330    0.0000 C   0  0
   38.4210  -13.2210    0.0000 C   0  0
   37.7070  -13.6330    0.0000 C   0  0
   36.9920  -13.2210    0.0000 C   0  0
   36.2780  -13.6330    0.0000 C   0  0
   35.5630  -13.2210    0.0000 C   0  0
   34.8490  -13.6330    0.0000 C   0  0
   34.1340  -13.2210    0.0000 C   0  0
   33.4200  -13.6330    0.0000 C   0  0
   32.7050  -13.2210    0.0000 C   0  0
   31.9910  -13.6330    0.0000 C   0  0
   31.2760  -13.2210    0.0000 C   0  0
   31.2760  -12.3960    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/18:0)

> <Source_Id>
HMDB10647

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17254

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   27.9470  -10.6070    0.0000 C   0  0
   27.9470   -9.7820    0.0000 C   0  0  1  0  0  0
   27.2330   -9.3690    0.0000 C   0  0
   28.6620  -11.0190    0.0000 O   0  0
   26.5180   -9.7820    0.0000 O   0  0
   28.6620   -9.3690    0.0000 O   0  0
   28.6620  -11.8440    0.0000 P   0  0
   27.8370  -11.8440    0.0000 O   0  0
   29.4870  -11.8440    0.0000 O   0  0
   28.6620  -12.6690    0.0000 O   0  0
   29.3760  -13.0820    0.0000 C   0  0
   29.3760  -13.9070    0.0000 C   0  0  2  0  0  0
   30.0910  -14.3190    0.0000 C   0  0
   30.0910  -15.1440    0.0000 O   0  0
   28.6620  -14.3190    0.0000 O   0  0
   22.2320  -12.2570    0.0000 C   0  0
   21.5170  -11.8440    0.0000 C   0  0
   20.8030  -12.2570    0.0000 C   0  0
   20.0880  -11.8440    0.0000 C   0  0
   19.3740  -12.2570    0.0000 C   0  0
   18.6590  -11.8440    0.0000 C   0  0
   18.6590  -11.0190    0.0000 C   0  0
   19.3740  -10.6070    0.0000 C   0  0
   19.3740   -9.7820    0.0000 C   0  0
   20.0880   -9.3690    0.0000 C   0  0
   20.8030   -9.7820    0.0000 C   0  0
   21.5170   -9.3690    0.0000 C   0  0
   22.2320   -9.7820    0.0000 C   0  0
   22.9460   -9.3690    0.0000 C   0  0
   23.6610   -9.7820    0.0000 C   0  0
   24.3750   -9.3690    0.0000 C   0  0
   25.0900   -9.7820    0.0000 C   0  0
   25.8040   -9.3690    0.0000 C   0  0
   25.8040   -8.5440    0.0000 O   0  0
   35.0920   -5.6570    0.0000 C   0  0
   35.8070   -6.0690    0.0000 C   0  0
   35.8070   -6.8940    0.0000 C   0  0
   36.5210   -7.3070    0.0000 C   0  0
   36.5210   -8.1320    0.0000 C   0  0
   37.2360   -8.5440    0.0000 C   0  0
   37.2360   -9.3690    0.0000 C   0  0
   36.5210   -9.7820    0.0000 C   0  0
   35.8070   -9.3690    0.0000 C   0  0
   35.0920   -9.7820    0.0000 C   0  0
   34.3780   -9.3690    0.0000 C   0  0
   33.6630   -9.7820    0.0000 C   0  0
   32.9490   -9.3690    0.0000 C   0  0
   32.2340   -9.7820    0.0000 C   0  0
   31.5200   -9.3690    0.0000 C   0  0
   30.8050   -9.7820    0.0000 C   0  0
   30.0910   -9.3690    0.0000 C   0  0
   29.3760   -9.7820    0.0000 C   0  0
   29.3760  -10.6070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10648

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17255

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.2880   -9.7980    0.0000 C   0  0
   28.2880   -8.9730    0.0000 C   0  0  1  0  0  0
   27.5730   -8.5610    0.0000 C   0  0
   29.0020  -10.2110    0.0000 O   0  0
   26.8590   -8.9730    0.0000 O   0  0
   29.0020   -8.5610    0.0000 O   0  0
   29.0020  -11.0360    0.0000 P   0  0
   28.1770  -11.0360    0.0000 O   0  0
   29.8270  -11.0360    0.0000 O   0  0
   29.0020  -11.8610    0.0000 O   0  0
   29.7170  -12.2730    0.0000 C   0  0
   29.7170  -13.0980    0.0000 C   0  0  2  0  0  0
   30.4310  -13.5110    0.0000 C   0  0
   30.4310  -14.3360    0.0000 O   0  0
   29.0020  -13.5110    0.0000 O   0  0
   22.5720  -11.4480    0.0000 C   0  0
   21.8570  -11.0360    0.0000 C   0  0
   21.1430  -11.4480    0.0000 C   0  0
   20.4280  -11.0360    0.0000 C   0  0
   19.7140  -11.4480    0.0000 C   0  0
   19.0000  -11.0360    0.0000 C   0  0
   19.0000  -10.2110    0.0000 C   0  0
   19.7140   -9.7980    0.0000 C   0  0
   19.7140   -8.9730    0.0000 C   0  0
   20.4280   -8.5610    0.0000 C   0  0
   21.1430   -8.9730    0.0000 C   0  0
   21.8570   -8.5610    0.0000 C   0  0
   22.5720   -8.9730    0.0000 C   0  0
   23.2860   -8.5610    0.0000 C   0  0
   24.0010   -8.9730    0.0000 C   0  0
   24.7150   -8.5610    0.0000 C   0  0
   25.4300   -8.9730    0.0000 C   0  0
   26.1440   -8.5610    0.0000 C   0  0
   26.1440   -7.7360    0.0000 O   0  0
   33.2890   -3.6110    0.0000 C   0  0
   34.0030   -4.0230    0.0000 C   0  0
   34.0030   -4.8480    0.0000 C   0  0
   34.7180   -5.2610    0.0000 C   0  0
   34.7180   -6.0860    0.0000 C   0  0
   35.4320   -6.4980    0.0000 C   0  0
   35.4320   -7.3230    0.0000 C   0  0
   36.1470   -7.7360    0.0000 C   0  0
   36.1470   -8.5610    0.0000 C   0  0
   35.4320   -8.9730    0.0000 C   0  0
   34.7180   -8.5610    0.0000 C   0  0
   34.0030   -8.9730    0.0000 C   0  0
   33.2890   -8.5610    0.0000 C   0  0
   32.5740   -8.9730    0.0000 C   0  0
   31.8600   -8.5610    0.0000 C   0  0
   31.1460   -8.9730    0.0000 C   0  0
   30.4310   -8.5610    0.0000 C   0  0
   29.7170   -8.9730    0.0000 C   0  0
   29.7170   -9.7980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10649

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17256

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   29.0540   -8.7240    0.0000 C   0  0
   29.0540   -7.8990    0.0000 C   0  0  1  0  0  0
   28.3400   -7.4860    0.0000 C   0  0
   29.7690   -9.1360    0.0000 O   0  0
   27.6250   -7.8990    0.0000 O   0  0
   29.7690   -7.4860    0.0000 O   0  0
   29.7690   -9.9610    0.0000 P   0  0
   28.9440   -9.9610    0.0000 O   0  0
   30.5940   -9.9610    0.0000 O   0  0
   29.7690  -10.7860    0.0000 O   0  0
   30.4830  -11.1990    0.0000 C   0  0
   30.4830  -12.0240    0.0000 C   0  0  2  0  0  0
   31.1980  -12.4360    0.0000 C   0  0
   31.1980  -13.2610    0.0000 O   0  0
   29.7690  -12.4360    0.0000 O   0  0
   23.3380  -10.3740    0.0000 C   0  0
   22.6240   -9.9610    0.0000 C   0  0
   21.9090  -10.3740    0.0000 C   0  0
   21.1950   -9.9610    0.0000 C   0  0
   20.4800  -10.3740    0.0000 C   0  0
   19.7660   -9.9610    0.0000 C   0  0
   19.7660   -9.1360    0.0000 C   0  0
   20.4800   -8.7240    0.0000 C   0  0
   20.4800   -7.8990    0.0000 C   0  0
   21.1950   -7.4860    0.0000 C   0  0
   21.9090   -7.8990    0.0000 C   0  0
   22.6240   -7.4860    0.0000 C   0  0
   23.3380   -7.8990    0.0000 C   0  0
   24.0530   -7.4860    0.0000 C   0  0
   24.7670   -7.8990    0.0000 C   0  0
   25.4820   -7.4860    0.0000 C   0  0
   26.1960   -7.8990    0.0000 C   0  0
   26.9110   -7.4860    0.0000 C   0  0
   26.9110   -6.6610    0.0000 O   0  0
   34.0550   -5.0110    0.0000 C   0  0
   34.7700   -5.4240    0.0000 C   0  0
   35.4840   -5.0110    0.0000 C   0  0
   36.1990   -5.4240    0.0000 C   0  0
   36.9130   -5.0110    0.0000 C   0  0
   37.6280   -5.4240    0.0000 C   0  0
   37.6280   -6.2490    0.0000 C   0  0
   36.9130   -6.6610    0.0000 C   0  0
   36.9130   -7.4860    0.0000 C   0  0
   36.1990   -7.8990    0.0000 C   0  0
   35.4840   -7.4860    0.0000 C   0  0
   34.7700   -7.8990    0.0000 C   0  0
   34.0550   -7.4860    0.0000 C   0  0
   33.3410   -7.8990    0.0000 C   0  0
   32.6260   -7.4860    0.0000 C   0  0
   31.9120   -7.8990    0.0000 C   0  0
   31.1980   -7.4860    0.0000 C   0  0
   30.4830   -7.8990    0.0000 C   0  0
   30.4830   -8.7240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10650

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17257

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   15.1660  -12.0740    0.0000 C   0  0
   14.4510  -12.4870    0.0000 C   0  0  1  0  0  0
   13.7370  -12.0740    0.0000 C   0  0
   15.8800  -12.4870    0.0000 O   0  0
   13.0220  -12.4870    0.0000 O   0  0
   14.4510  -13.3120    0.0000 O   0  0
   16.5950  -12.0740    0.0000 P   0  0
   17.0070  -12.7890    0.0000 O   0  0
   16.1820  -11.3600    0.0000 O   0  0
   17.3090  -11.6620    0.0000 O   0  0
   18.0240  -12.0740    0.0000 C   0  0
   18.7380  -11.6620    0.0000 C   0  0  2  0  0  0
   19.4530  -12.0740    0.0000 C   0  0
   20.1670  -11.6620    0.0000 O   0  0
   18.7380  -10.8370    0.0000 O   0  0
    8.7360  -14.9620    0.0000 C   0  0
    8.0210  -14.5490    0.0000 C   0  0
    7.3070  -14.9620    0.0000 C   0  0
    6.5920  -14.5490    0.0000 C   0  0
    5.8780  -14.9620    0.0000 C   0  0
    5.1630  -14.5490    0.0000 C   0  0
    5.1630  -13.7240    0.0000 C   0  0
    5.8780  -13.3120    0.0000 C   0  0
    5.8780  -12.4870    0.0000 C   0  0
    6.5920  -12.0740    0.0000 C   0  0
    7.3070  -12.4870    0.0000 C   0  0
    8.0210  -12.0740    0.0000 C   0  0
    8.7360  -12.4870    0.0000 C   0  0
    9.4500  -12.0740    0.0000 C   0  0
   10.1640  -12.4870    0.0000 C   0  0
   10.8790  -12.0740    0.0000 C   0  0
   11.5940  -12.4870    0.0000 C   0  0
   12.3080  -12.0740    0.0000 C   0  0
   12.3080  -11.2490    0.0000 O   0  0
   16.5950  -14.5490    0.0000 C   0  0
   17.3090  -14.9620    0.0000 C   0  0
   18.0240  -14.5490    0.0000 C   0  0
   18.7380  -14.9620    0.0000 C   0  0
   19.4530  -14.5490    0.0000 C   0  0
   20.1670  -14.9620    0.0000 C   0  0
   20.1670  -15.7870    0.0000 C   0  0
   19.4530  -16.1990    0.0000 C   0  0
   19.4530  -17.0240    0.0000 C   0  0
   18.7380  -17.4370    0.0000 C   0  0
   18.0240  -17.0240    0.0000 C   0  0
   17.3090  -17.4370    0.0000 C   0  0
   16.5950  -17.0240    0.0000 C   0  0
   16.5950  -16.1990    0.0000 C   0  0
   15.8800  -15.7870    0.0000 C   0  0
   15.8800  -14.9620    0.0000 C   0  0
   15.1660  -14.5490    0.0000 C   0  0
   15.1660  -13.7240    0.0000 C   0  0
   15.8800  -13.3120    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10651

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17258

> <Molecular_Formula>
C42H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.494137

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.3180   -9.3640    0.0000 C   0  0
   28.3180   -8.5390    0.0000 C   0  0  1  0  0  0
   27.6030   -8.1260    0.0000 C   0  0
   29.0320   -9.7760    0.0000 O   0  0
   26.8880   -8.5390    0.0000 O   0  0
   29.0320   -8.1260    0.0000 O   0  0
   29.0320  -10.6020    0.0000 P   0  0
   28.2070  -10.6020    0.0000 O   0  0
   29.8570  -10.6020    0.0000 O   0  0
   29.0320  -11.4260    0.0000 O   0  0
   29.7460  -11.8390    0.0000 C   0  0
   29.7460  -12.6640    0.0000 C   0  0  2  0  0  0
   30.4610  -13.0760    0.0000 C   0  0
   30.4610  -13.9020    0.0000 O   0  0
   29.0320  -13.0760    0.0000 O   0  0
   22.6020  -11.0140    0.0000 C   0  0
   21.8870  -10.6020    0.0000 C   0  0
   21.1730  -11.0140    0.0000 C   0  0
   20.4580  -10.6020    0.0000 C   0  0
   19.7440  -11.0140    0.0000 C   0  0
   19.0290  -10.6020    0.0000 C   0  0
   19.0290   -9.7760    0.0000 C   0  0
   19.7440   -9.3640    0.0000 C   0  0
   19.7440   -8.5390    0.0000 C   0  0
   20.4580   -8.1260    0.0000 C   0  0
   21.1730   -8.5390    0.0000 C   0  0
   21.8870   -8.1260    0.0000 C   0  0
   22.6020   -8.5390    0.0000 C   0  0
   23.3160   -8.1260    0.0000 C   0  0
   24.0310   -8.5390    0.0000 C   0  0
   24.7450   -8.1260    0.0000 C   0  0
   25.4600   -8.5390    0.0000 C   0  0
   26.1740   -8.1260    0.0000 C   0  0
   26.1740   -7.3020    0.0000 O   0  0
   34.0330   -4.4140    0.0000 C   0  0
   34.7480   -4.8260    0.0000 C   0  0
   35.4620   -4.4140    0.0000 C   0  0
   36.1770   -4.8260    0.0000 C   0  0
   36.1770   -5.6520    0.0000 C   0  0
   36.8910   -6.0640    0.0000 C   0  0
   36.8910   -6.8890    0.0000 C   0  0
   36.1770   -7.3020    0.0000 C   0  0
   36.1770   -8.1260    0.0000 C   0  0
   35.4620   -8.5390    0.0000 C   0  0
   34.7480   -8.1260    0.0000 C   0  0
   34.0330   -8.5390    0.0000 C   0  0
   33.3190   -8.1260    0.0000 C   0  0
   32.6040   -8.5390    0.0000 C   0  0
   31.8900   -8.1260    0.0000 C   0  0
   31.1750   -8.5390    0.0000 C   0  0
   30.4610   -8.1260    0.0000 C   0  0
   29.7460   -8.5390    0.0000 C   0  0
   29.7460   -9.3640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10652

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17259

> <Molecular_Formula>
C42H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.494137

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.2840  -12.1210    0.0000 C   0  0
   16.5690  -12.5330    0.0000 C   0  0  1  0  0  0
   15.8550  -12.1210    0.0000 C   0  0
   17.9980  -12.5330    0.0000 O   0  0
   15.1400  -12.5330    0.0000 O   0  0
   16.5690  -13.3580    0.0000 O   0  0
   18.7120  -12.1210    0.0000 P   0  0
   19.1250  -12.8350    0.0000 O   0  0
   18.3000  -11.4060    0.0000 O   0  0
   19.4270  -11.7080    0.0000 O   0  0
   20.1410  -12.1210    0.0000 C   0  0
   20.8560  -11.7080    0.0000 C   0  0  2  0  0  0
   21.5700  -12.1210    0.0000 C   0  0
   22.2850  -11.7080    0.0000 O   0  0
   20.8560  -10.8830    0.0000 O   0  0
   10.8530  -15.0080    0.0000 C   0  0
   10.1390  -14.5960    0.0000 C   0  0
    9.4240  -15.0080    0.0000 C   0  0
    8.7100  -14.5960    0.0000 C   0  0
    7.9950  -15.0080    0.0000 C   0  0
    7.2810  -14.5960    0.0000 C   0  0
    7.2810  -13.7710    0.0000 C   0  0
    7.9950  -13.3580    0.0000 C   0  0
    7.9950  -12.5330    0.0000 C   0  0
    8.7100  -12.1210    0.0000 C   0  0
    9.4240  -12.5330    0.0000 C   0  0
   10.1390  -12.1210    0.0000 C   0  0
   10.8530  -12.5330    0.0000 C   0  0
   11.5680  -12.1210    0.0000 C   0  0
   12.2820  -12.5330    0.0000 C   0  0
   12.9970  -12.1210    0.0000 C   0  0
   13.7110  -12.5330    0.0000 C   0  0
   14.4260  -12.1210    0.0000 C   0  0
   14.4260  -11.2960    0.0000 O   0  0
   22.9990  -17.0710    0.0000 C   0  0
   22.2850  -17.4830    0.0000 C   0  0
   21.5700  -17.0710    0.0000 C   0  0
   20.8560  -17.4830    0.0000 C   0  0
   20.1410  -17.0710    0.0000 C   0  0
   19.4270  -17.4830    0.0000 C   0  0
   18.7120  -17.0710    0.0000 C   0  0
   17.9980  -17.4830    0.0000 C   0  0
   17.9980  -18.3080    0.0000 C   0  0
   17.2840  -18.7210    0.0000 C   0  0
   16.5690  -18.3080    0.0000 C   0  0
   15.8550  -18.7210    0.0000 C   0  0
   15.1400  -18.3080    0.0000 C   0  0
   15.1400  -17.4830    0.0000 C   0  0
   14.4260  -17.0710    0.0000 C   0  0
   14.4260  -16.2460    0.0000 C   0  0
   15.1400  -15.8330    0.0000 C   0  0
   15.1400  -15.0080    0.0000 C   0  0
   15.8550  -14.5960    0.0000 C   0  0
   15.8550  -13.7710    0.0000 C   0  0
   15.1400  -13.3580    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10653

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17260

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.1490  -12.8280    0.0000 C   0  0
   29.1490  -13.6520    0.0000 C   0  0  1  0  0  0
   28.4340  -14.0650    0.0000 C   0  0
   28.4340  -12.4150    0.0000 O   0  0
   27.7200  -13.6520    0.0000 O   0  0
   29.8630  -14.0650    0.0000 O   0  0
   28.4340  -11.5900    0.0000 P   0  0
   29.2590  -11.5900    0.0000 O   0  0
   27.6090  -11.5900    0.0000 O   0  0
   28.4340  -10.7650    0.0000 O   0  0
   27.7200  -10.3520    0.0000 C   0  0
   27.7200   -9.5280    0.0000 C   0  0  2  0  0  0
   27.0050   -9.1150    0.0000 C   0  0
   27.0050   -8.2900    0.0000 O   0  0
   28.4340   -9.1150    0.0000 O   0  0
   24.8620  -18.6020    0.0000 C   0  0
   24.8620  -17.7780    0.0000 C   0  0
   24.1480  -17.3650    0.0000 C   0  0
   24.1480  -16.5400    0.0000 C   0  0
   23.4330  -16.1280    0.0000 C   0  0
   22.7190  -16.5400    0.0000 C   0  0
   22.0040  -16.1280    0.0000 C   0  0
   22.0040  -15.3020    0.0000 C   0  0
   21.2900  -14.8900    0.0000 C   0  0
   21.2900  -14.0650    0.0000 C   0  0
   22.0040  -13.6520    0.0000 C   0  0
   22.7190  -14.0650    0.0000 C   0  0
   23.4330  -13.6520    0.0000 C   0  0
   24.1480  -14.0650    0.0000 C   0  0
   24.8620  -13.6520    0.0000 C   0  0
   25.5760  -14.0650    0.0000 C   0  0
   26.2910  -13.6520    0.0000 C   0  0
   27.0050  -14.0650    0.0000 C   0  0
   27.0050  -14.8900    0.0000 O   0  0
   33.4360  -12.8280    0.0000 C   0  0
   34.1500  -12.4150    0.0000 C   0  0
   34.1500  -11.5900    0.0000 C   0  0
   34.8650  -11.1780    0.0000 C   0  0
   34.8650  -10.3520    0.0000 C   0  0
   35.5790   -9.9400    0.0000 C   0  0
   36.2940  -10.3520    0.0000 C   0  0
   36.2940  -11.1780    0.0000 C   0  0
   37.0080  -11.5900    0.0000 C   0  0
   37.0080  -12.4150    0.0000 C   0  0
   36.2940  -12.8280    0.0000 C   0  0
   36.2940  -13.6520    0.0000 C   0  0
   35.5790  -14.0650    0.0000 C   0  0
   34.8650  -13.6520    0.0000 C   0  0
   34.1500  -14.0650    0.0000 C   0  0
   33.4360  -13.6520    0.0000 C   0  0
   32.7210  -14.0650    0.0000 C   0  0
   32.0070  -13.6520    0.0000 C   0  0
   31.2920  -14.0650    0.0000 C   0  0
   30.5780  -13.6520    0.0000 C   0  0
   30.5780  -12.8280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10654

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17261

> <Molecular_Formula>
C44H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.525437

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   15.4190  -11.8080    0.0000 C   0  0
   14.7050  -12.2200    0.0000 C   0  0  1  0  0  0
   13.9900  -11.8080    0.0000 C   0  0
   16.1340  -12.2200    0.0000 O   0  0
   13.2760  -12.2200    0.0000 O   0  0
   14.7050  -13.0450    0.0000 O   0  0
   16.8480  -11.8080    0.0000 P   0  0
   17.2610  -12.5220    0.0000 O   0  0
   16.4360  -11.0940    0.0000 O   0  0
   17.5630  -11.3950    0.0000 O   0  0
   18.2770  -11.8080    0.0000 C   0  0
   18.9920  -11.3950    0.0000 C   0  0  2  0  0  0
   19.7060  -11.8080    0.0000 C   0  0
   20.4210  -11.3950    0.0000 O   0  0
   18.9920  -10.5700    0.0000 O   0  0
    8.9890  -14.6950    0.0000 C   0  0
    8.2750  -14.2830    0.0000 C   0  0
    7.5600  -14.6950    0.0000 C   0  0
    6.8460  -14.2830    0.0000 C   0  0
    6.1310  -14.6950    0.0000 C   0  0
    5.4170  -14.2830    0.0000 C   0  0
    5.4170  -13.4580    0.0000 C   0  0
    6.1310  -13.0450    0.0000 C   0  0
    6.1310  -12.2200    0.0000 C   0  0
    6.8460  -11.8080    0.0000 C   0  0
    7.5600  -12.2200    0.0000 C   0  0
    8.2750  -11.8080    0.0000 C   0  0
    8.9890  -12.2200    0.0000 C   0  0
    9.7040  -11.8080    0.0000 C   0  0
   10.4180  -12.2200    0.0000 C   0  0
   11.1330  -11.8080    0.0000 C   0  0
   11.8470  -12.2200    0.0000 C   0  0
   12.5620  -11.8080    0.0000 C   0  0
   12.5620  -10.9830    0.0000 O   0  0
   13.9900  -16.7580    0.0000 C   0  0
   13.9900  -15.9330    0.0000 C   0  0
   14.7050  -15.5200    0.0000 C   0  0
   15.4190  -15.9330    0.0000 C   0  0
   16.1340  -15.5200    0.0000 C   0  0
   16.8480  -15.9330    0.0000 C   0  0
   16.8480  -16.7580    0.0000 C   0  0
   16.1340  -17.1700    0.0000 C   0  0
   16.1340  -17.9950    0.0000 C   0  0
   15.4190  -18.4080    0.0000 C   0  0
   14.7050  -17.9950    0.0000 C   0  0
   13.9900  -18.4080    0.0000 C   0  0
   13.2760  -17.9950    0.0000 C   0  0
   13.2760  -17.1700    0.0000 C   0  0
   12.5620  -16.7580    0.0000 C   0  0
   12.5620  -15.9330    0.0000 C   0  0
   13.2760  -15.5200    0.0000 C   0  0
   13.2760  -14.6950    0.0000 C   0  0
   13.9900  -14.2830    0.0000 C   0  0
   13.9900  -13.4580    0.0000 C   0  0
   13.2760  -13.0450    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10655

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17262

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   26.9460   -9.9380    0.0000 C   0  0
   26.9460   -9.1130    0.0000 C   0  0  1  0  0  0
   26.2310   -8.7010    0.0000 C   0  0
   27.6600  -10.3510    0.0000 O   0  0
   25.5170   -9.1130    0.0000 O   0  0
   27.6600   -8.7010    0.0000 O   0  0
   27.6600  -11.1760    0.0000 P   0  0
   26.8350  -11.1760    0.0000 O   0  0
   28.4850  -11.1760    0.0000 O   0  0
   27.6600  -12.0010    0.0000 O   0  0
   28.3740  -12.4130    0.0000 C   0  0
   28.3740  -13.2380    0.0000 C   0  0  2  0  0  0
   29.0890  -13.6510    0.0000 C   0  0
   29.0890  -14.4760    0.0000 O   0  0
   27.6600  -13.6510    0.0000 O   0  0
   21.2300  -11.5880    0.0000 C   0  0
   20.5150  -11.1760    0.0000 C   0  0
   19.8010  -11.5880    0.0000 C   0  0
   19.0860  -11.1760    0.0000 C   0  0
   18.3720  -11.5880    0.0000 C   0  0
   17.6580  -11.1760    0.0000 C   0  0
   17.6580  -10.3510    0.0000 C   0  0
   18.3720   -9.9380    0.0000 C   0  0
   18.3720   -9.1130    0.0000 C   0  0
   19.0860   -8.7010    0.0000 C   0  0
   19.8010   -9.1130    0.0000 C   0  0
   20.5150   -8.7010    0.0000 C   0  0
   21.2300   -9.1130    0.0000 C   0  0
   21.9440   -8.7010    0.0000 C   0  0
   22.6590   -9.1130    0.0000 C   0  0
   23.3730   -8.7010    0.0000 C   0  0
   24.0880   -9.1130    0.0000 C   0  0
   24.8020   -8.7010    0.0000 C   0  0
   24.8020   -7.8760    0.0000 O   0  0
   32.6610   -7.4630    0.0000 C   0  0
   31.9470   -7.8760    0.0000 C   0  0
   31.2320   -7.4630    0.0000 C   0  0
   31.2320   -6.6380    0.0000 C   0  0
   30.5180   -6.2260    0.0000 C   0  0
   30.5180   -5.4010    0.0000 C   0  0
   31.2320   -4.9880    0.0000 C   0  0
   31.9470   -5.4010    0.0000 C   0  0
   32.6610   -4.9880    0.0000 C   0  0
   33.3760   -5.4010    0.0000 C   0  0
   33.3760   -6.2260    0.0000 C   0  0
   34.0900   -6.6380    0.0000 C   0  0
   34.0900   -7.4630    0.0000 C   0  0
   33.3760   -7.8760    0.0000 C   0  0
   33.3760   -8.7010    0.0000 C   0  0
   32.6610   -9.1130    0.0000 C   0  0
   31.9470   -8.7010    0.0000 C   0  0
   31.2320   -9.1130    0.0000 C   0  0
   30.5180   -8.7010    0.0000 C   0  0
   29.8040   -9.1130    0.0000 C   0  0
   29.0890   -8.7010    0.0000 C   0  0
   28.3740   -9.1130    0.0000 C   0  0
   28.3740   -9.9380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10656

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17263

> <Molecular_Formula>
C46H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.541087

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.0030  -11.0600    0.0000 C   0  0
   15.2880  -11.4730    0.0000 C   0  0  1  0  0  0
   14.5740  -11.0600    0.0000 C   0  0
   16.7170  -11.4730    0.0000 O   0  0
   13.8600  -11.4730    0.0000 O   0  0
   15.2880  -12.2980    0.0000 O   0  0
   17.4320  -11.0600    0.0000 P   0  0
   17.8440  -11.7750    0.0000 O   0  0
   17.0190  -10.3460    0.0000 O   0  0
   18.1460  -10.6480    0.0000 O   0  0
   18.8610  -11.0600    0.0000 C   0  0
   19.5750  -10.6480    0.0000 C   0  0  2  0  0  0
   20.2900  -11.0600    0.0000 C   0  0
   21.0040  -10.6480    0.0000 O   0  0
   19.5750   -9.8230    0.0000 O   0  0
    9.5730  -13.9480    0.0000 C   0  0
    8.8580  -13.5350    0.0000 C   0  0
    8.1440  -13.9480    0.0000 C   0  0
    7.4290  -13.5350    0.0000 C   0  0
    6.7150  -13.9480    0.0000 C   0  0
    6.0000  -13.5350    0.0000 C   0  0
    6.0000  -12.7100    0.0000 C   0  0
    6.7150  -12.2980    0.0000 C   0  0
    6.7150  -11.4730    0.0000 C   0  0
    7.4290  -11.0600    0.0000 C   0  0
    8.1440  -11.4730    0.0000 C   0  0
    8.8580  -11.0600    0.0000 C   0  0
    9.5730  -11.4730    0.0000 C   0  0
   10.2870  -11.0600    0.0000 C   0  0
   11.0020  -11.4730    0.0000 C   0  0
   11.7160  -11.0600    0.0000 C   0  0
   12.4300  -11.4730    0.0000 C   0  0
   13.1450  -11.0600    0.0000 C   0  0
   13.1450  -10.2350    0.0000 O   0  0
   19.5750  -17.2480    0.0000 C   0  0
   18.8610  -17.6600    0.0000 C   0  0
   18.8610  -18.4850    0.0000 C   0  0
   18.1460  -18.8980    0.0000 C   0  0
   18.1460  -19.7230    0.0000 C   0  0
   17.4320  -20.1350    0.0000 C   0  0
   16.7170  -19.7230    0.0000 C   0  0
   16.7170  -18.8980    0.0000 C   0  0
   16.0030  -18.4850    0.0000 C   0  0
   16.0030  -17.6600    0.0000 C   0  0
   16.7170  -17.2480    0.0000 C   0  0
   16.7170  -16.4230    0.0000 C   0  0
   17.4320  -16.0100    0.0000 C   0  0
   18.1460  -16.4230    0.0000 C   0  0
   18.8610  -16.0100    0.0000 C   0  0
   18.8610  -15.1850    0.0000 C   0  0
   18.1460  -14.7730    0.0000 C   0  0
   17.4320  -15.1850    0.0000 C   0  0
   16.7170  -14.7730    0.0000 C   0  0
   16.7170  -13.9480    0.0000 C   0  0
   16.0030  -13.5350    0.0000 C   0  0
   16.0030  -12.7100    0.0000 C   0  0
   16.7170  -12.2980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10657

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17264

> <Molecular_Formula>
C46H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.525437

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.5690   -8.8640    0.0000 C   0  0
   27.5690   -8.0390    0.0000 C   0  0  1  0  0  0
   26.8540   -7.6270    0.0000 C   0  0
   28.2830   -9.2770    0.0000 O   0  0
   26.1400   -8.0390    0.0000 O   0  0
   28.2830   -7.6270    0.0000 O   0  0
   28.2830  -10.1020    0.0000 P   0  0
   27.4580  -10.1020    0.0000 O   0  0
   29.1080  -10.1020    0.0000 O   0  0
   28.2830  -10.9270    0.0000 O   0  0
   28.9980  -11.3390    0.0000 C   0  0
   28.9980  -12.1640    0.0000 C   0  0  2  0  0  0
   29.7120  -12.5770    0.0000 C   0  0
   29.7120  -13.4020    0.0000 O   0  0
   28.2830  -12.5770    0.0000 O   0  0
   21.8530  -10.5140    0.0000 C   0  0
   21.1390  -10.1020    0.0000 C   0  0
   20.4240  -10.5140    0.0000 C   0  0
   19.7100  -10.1020    0.0000 C   0  0
   18.9950  -10.5140    0.0000 C   0  0
   18.2810  -10.1020    0.0000 C   0  0
   18.2810   -9.2770    0.0000 C   0  0
   18.9950   -8.8640    0.0000 C   0  0
   18.9950   -8.0390    0.0000 C   0  0
   19.7100   -7.6270    0.0000 C   0  0
   20.4240   -8.0390    0.0000 C   0  0
   21.1390   -7.6270    0.0000 C   0  0
   21.8530   -8.0390    0.0000 C   0  0
   22.5680   -7.6270    0.0000 C   0  0
   23.2820   -8.0390    0.0000 C   0  0
   23.9960   -7.6270    0.0000 C   0  0
   24.7110   -8.0390    0.0000 C   0  0
   25.4250   -7.6270    0.0000 C   0  0
   25.4250   -6.8020    0.0000 O   0  0
   31.8560   -6.3890    0.0000 C   0  0
   31.1410   -6.8020    0.0000 C   0  0
   30.4270   -6.3890    0.0000 C   0  0
   30.4270   -5.5640    0.0000 C   0  0
   31.1410   -5.1520    0.0000 C   0  0
   31.1410   -4.3270    0.0000 C   0  0
   31.8560   -3.9140    0.0000 C   0  0
   32.5700   -4.3270    0.0000 C   0  0
   33.2850   -3.9140    0.0000 C   0  0
   33.9990   -4.3270    0.0000 C   0  0
   33.9990   -5.1520    0.0000 C   0  0
   34.7140   -5.5640    0.0000 C   0  0
   34.7140   -6.3890    0.0000 C   0  0
   33.9990   -6.8020    0.0000 C   0  0
   33.9990   -7.6270    0.0000 C   0  0
   33.2850   -8.0390    0.0000 C   0  0
   32.5700   -7.6270    0.0000 C   0  0
   31.8560   -8.0390    0.0000 C   0  0
   31.1410   -7.6270    0.0000 C   0  0
   30.4270   -8.0390    0.0000 C   0  0
   29.7120   -7.6270    0.0000 C   0  0
   28.9980   -8.0390    0.0000 C   0  0
   28.9980   -8.8640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10658

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17265

> <Molecular_Formula>
C46H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.525437

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.6140  -11.3980    0.0000 C   0  0
   14.9000  -11.8100    0.0000 C   0  0  1  0  0  0
   14.1860  -11.3980    0.0000 C   0  0
   16.3290  -11.8100    0.0000 O   0  0
   13.4710  -11.8100    0.0000 O   0  0
   14.9000  -12.6350    0.0000 O   0  0
   17.0430  -11.3980    0.0000 P   0  0
   17.4560  -12.1120    0.0000 O   0  0
   16.6310  -10.6830    0.0000 O   0  0
   17.7580  -10.9850    0.0000 O   0  0
   18.4720  -11.3980    0.0000 C   0  0
   19.1870  -10.9850    0.0000 C   0  0  2  0  0  0
   19.9010  -11.3980    0.0000 C   0  0
   20.6160  -10.9850    0.0000 O   0  0
   19.1870  -10.1600    0.0000 O   0  0
    9.1840  -14.2850    0.0000 C   0  0
    8.4700  -13.8730    0.0000 C   0  0
    7.7550  -14.2850    0.0000 C   0  0
    7.0410  -13.8730    0.0000 C   0  0
    6.3260  -14.2850    0.0000 C   0  0
    5.6120  -13.8730    0.0000 C   0  0
    5.6120  -13.0480    0.0000 C   0  0
    6.3260  -12.6350    0.0000 C   0  0
    6.3260  -11.8100    0.0000 C   0  0
    7.0410  -11.3980    0.0000 C   0  0
    7.7550  -11.8100    0.0000 C   0  0
    8.4700  -11.3980    0.0000 C   0  0
    9.1840  -11.8100    0.0000 C   0  0
    9.8990  -11.3980    0.0000 C   0  0
   10.6130  -11.8100    0.0000 C   0  0
   11.3280  -11.3980    0.0000 C   0  0
   12.0420  -11.8100    0.0000 C   0  0
   12.7570  -11.3980    0.0000 C   0  0
   12.7570  -10.5730    0.0000 O   0  0
   19.9010  -18.8230    0.0000 C   0  0
   19.1870  -19.2350    0.0000 C   0  0
   19.1870  -20.0600    0.0000 C   0  0
   18.4720  -20.4730    0.0000 C   0  0
   17.7580  -20.0600    0.0000 C   0  0
   17.0430  -20.4730    0.0000 C   0  0
   16.3290  -20.0600    0.0000 C   0  0
   16.3290  -19.2350    0.0000 C   0  0
   15.6140  -18.8230    0.0000 C   0  0
   15.6140  -17.9980    0.0000 C   0  0
   16.3290  -17.5850    0.0000 C   0  0
   16.3290  -16.7600    0.0000 C   0  0
   17.0430  -16.3480    0.0000 C   0  0
   17.7580  -16.7600    0.0000 C   0  0
   18.4720  -16.3480    0.0000 C   0  0
   18.4720  -15.5230    0.0000 C   0  0
   17.7580  -15.1100    0.0000 C   0  0
   17.0430  -15.5230    0.0000 C   0  0
   16.3290  -15.1100    0.0000 C   0  0
   16.3290  -14.2850    0.0000 C   0  0
   15.6140  -13.8730    0.0000 C   0  0
   15.6140  -13.0480    0.0000 C   0  0
   16.3290  -12.6350    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10659

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17266

> <Molecular_Formula>
C46H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   25.7150  -10.7520    0.0000 C   0  0
   25.7150  -11.5760    0.0000 C   0  0  1  0  0  0
   25.0000  -11.9890    0.0000 C   0  0
   25.0000  -10.3390    0.0000 O   0  0
   24.2860  -11.5760    0.0000 O   0  0
   26.4290  -11.9890    0.0000 O   0  0
   25.0000   -9.5140    0.0000 P   0  0
   25.8250   -9.5140    0.0000 O   0  0
   24.1750   -9.5140    0.0000 O   0  0
   25.0000   -8.6890    0.0000 O   0  0
   24.2860   -8.2760    0.0000 C   0  0
   24.2860   -7.4520    0.0000 C   0  0  2  0  0  0
   23.5710   -7.0390    0.0000 C   0  0
   23.5710   -6.2140    0.0000 O   0  0
   25.0000   -7.0390    0.0000 O   0  0
   22.1420  -12.8140    0.0000 C   0  0
   21.4280  -13.2260    0.0000 C   0  0
   21.4280  -14.0520    0.0000 C   0  0
   20.7140  -14.4640    0.0000 C   0  0
   20.7140  -15.2890    0.0000 C   0  0
   19.9990  -15.7020    0.0000 C   0  0
   19.2850  -15.2890    0.0000 C   0  0
   19.2850  -14.4640    0.0000 C   0  0
   18.5700  -14.0520    0.0000 C   0  0
   18.5700  -13.2260    0.0000 C   0  0
   19.2850  -12.8140    0.0000 C   0  0
   19.2850  -11.9890    0.0000 C   0  0
   19.9990  -11.5760    0.0000 C   0  0
   20.7140  -11.9890    0.0000 C   0  0
   21.4280  -11.5760    0.0000 C   0  0
   22.1420  -11.9890    0.0000 C   0  0
   22.8570  -11.5760    0.0000 C   0  0
   23.5710  -11.9890    0.0000 C   0  0
   23.5710  -12.8140    0.0000 O   0  0
   37.8610  -11.9890    0.0000 C   0  0
   37.1460  -11.5760    0.0000 C   0  0
   36.4320  -11.9890    0.0000 C   0  0
   35.7170  -11.5760    0.0000 C   0  0
   35.0030  -11.9890    0.0000 C   0  0
   34.2880  -11.5760    0.0000 C   0  0
   33.5740  -11.9890    0.0000 C   0  0
   32.8600  -11.5760    0.0000 C   0  0
   32.1450  -11.9890    0.0000 C   0  0
   31.4310  -11.5760    0.0000 C   0  0
   30.7160  -11.9890    0.0000 C   0  0
   30.0020  -11.5760    0.0000 C   0  0
   29.2870  -11.9890    0.0000 C   0  0
   28.5730  -11.5760    0.0000 C   0  0
   27.8580  -11.9890    0.0000 C   0  0
   27.1440  -11.5760    0.0000 C   0  0
   27.1440  -10.7520    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/16:0)

> <Source_Id>
HMDB10660

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17267

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   24.8330   -8.1580    0.0000 C   0  0
   24.8330   -7.3320    0.0000 C   0  0  1  0  0  0
   24.1190   -6.9200    0.0000 C   0  0
   25.5480   -8.5700    0.0000 O   0  0
   23.4040   -7.3320    0.0000 O   0  0
   25.5480   -6.9200    0.0000 O   0  0
   25.5480   -9.3950    0.0000 P   0  0
   26.3730   -9.3950    0.0000 O   0  0
   24.7230   -9.3950    0.0000 O   0  0
   25.5480  -10.2200    0.0000 O   0  0
   26.2620  -10.6320    0.0000 C   0  0
   26.2620  -11.4580    0.0000 C   0  0  2  0  0  0
   26.9770  -11.8700    0.0000 C   0  0
   26.9770  -12.6950    0.0000 O   0  0
   25.5480  -11.8700    0.0000 O   0  0
   18.4030   -1.1450    0.0000 C   0  0
   18.4030   -1.9700    0.0000 C   0  0
   19.1180   -2.3820    0.0000 C   0  0
   19.1180   -3.2080    0.0000 C   0  0
   19.8320   -3.6200    0.0000 C   0  0
   19.8320   -4.4450    0.0000 C   0  0
   19.1180   -4.8580    0.0000 C   0  0
   18.4030   -4.4450    0.0000 C   0  0
   17.6890   -4.8580    0.0000 C   0  0
   17.6890   -5.6820    0.0000 C   0  0
   18.4030   -6.0950    0.0000 C   0  0
   18.4030   -6.9200    0.0000 C   0  0
   19.1180   -7.3320    0.0000 C   0  0
   19.8320   -6.9200    0.0000 C   0  0
   20.5460   -7.3320    0.0000 C   0  0
   21.2610   -6.9200    0.0000 C   0  0
   21.9750   -7.3320    0.0000 C   0  0
   22.6900   -6.9200    0.0000 C   0  0
   22.6900   -6.0950    0.0000 O   0  0
   36.2650   -5.6820    0.0000 C   0  0
   35.5500   -6.0950    0.0000 C   0  0
   34.8360   -5.6820    0.0000 C   0  0
   34.1220   -6.0950    0.0000 C   0  0
   33.4070   -5.6820    0.0000 C   0  0
   32.6930   -6.0950    0.0000 C   0  0
   32.6930   -6.9200    0.0000 C   0  0
   31.9780   -7.3320    0.0000 C   0  0
   31.2640   -6.9200    0.0000 C   0  0
   30.5490   -7.3320    0.0000 C   0  0
   29.8350   -6.9200    0.0000 C   0  0
   29.1200   -7.3320    0.0000 C   0  0
   28.4060   -6.9200    0.0000 C   0  0
   27.6910   -7.3320    0.0000 C   0  0
   26.9770   -6.9200    0.0000 C   0  0
   26.2620   -7.3320    0.0000 C   0  0
   26.2620   -8.1580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10661

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17268

> <Molecular_Formula>
C40H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.478487

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   23.3770  -12.1600    0.0000 C   0  0
   23.3770  -12.9850    0.0000 C   0  0  1  0  0  0
   22.6620  -13.3970    0.0000 C   0  0
   22.6620  -11.7470    0.0000 O   0  0
   21.9480  -12.9850    0.0000 O   0  0
   24.0910  -13.3970    0.0000 O   0  0
   22.6620  -10.9220    0.0000 P   0  0
   23.4870  -10.9220    0.0000 O   0  0
   21.8370  -10.9220    0.0000 O   0  0
   22.6620  -10.0970    0.0000 O   0  0
   21.9480   -9.6850    0.0000 C   0  0
   21.9480   -8.8600    0.0000 C   0  0  2  0  0  0
   21.2340   -8.4470    0.0000 C   0  0
   21.2340   -7.6220    0.0000 O   0  0
   22.6620   -8.4470    0.0000 O   0  0
   19.8040  -14.2220    0.0000 C   0  0
   19.0900  -14.6350    0.0000 C   0  0
   19.0900  -15.4600    0.0000 C   0  0
   18.3760  -15.8720    0.0000 C   0  0
   18.3760  -16.6970    0.0000 C   0  0
   17.6610  -17.1100    0.0000 C   0  0
   16.9470  -16.6970    0.0000 C   0  0
   16.9470  -15.8720    0.0000 C   0  0
   16.2320  -15.4600    0.0000 C   0  0
   16.2320  -14.6350    0.0000 C   0  0
   16.9470  -14.2220    0.0000 C   0  0
   16.9470  -13.3970    0.0000 C   0  0
   17.6610  -12.9850    0.0000 C   0  0
   18.3760  -13.3970    0.0000 C   0  0
   19.0900  -12.9850    0.0000 C   0  0
   19.8040  -13.3970    0.0000 C   0  0
   20.5190  -12.9850    0.0000 C   0  0
   21.2340  -13.3970    0.0000 C   0  0
   21.2340  -14.2220    0.0000 O   0  0
   36.9520  -13.3970    0.0000 C   0  0
   36.2370  -12.9850    0.0000 C   0  0
   35.5230  -13.3970    0.0000 C   0  0
   34.8080  -12.9850    0.0000 C   0  0
   34.0940  -13.3970    0.0000 C   0  0
   33.3800  -12.9850    0.0000 C   0  0
   32.6650  -13.3970    0.0000 C   0  0
   31.9500  -12.9850    0.0000 C   0  0
   31.2360  -13.3970    0.0000 C   0  0
   30.5220  -12.9850    0.0000 C   0  0
   29.8070  -13.3970    0.0000 C   0  0
   29.0930  -12.9850    0.0000 C   0  0
   28.3780  -13.3970    0.0000 C   0  0
   27.6640  -12.9850    0.0000 C   0  0
   26.9490  -13.3970    0.0000 C   0  0
   26.2350  -12.9850    0.0000 C   0  0
   25.5200  -13.3970    0.0000 C   0  0
   24.8060  -12.9850    0.0000 C   0  0
   24.8060  -12.1600    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/18:0)

> <Source_Id>
HMDB10662

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17269

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.1390   -8.5650    0.0000 C   0  0
   28.1390   -7.7400    0.0000 C   0  0  1  0  0  0
   27.4250   -7.3280    0.0000 C   0  0
   28.8540   -8.9780    0.0000 O   0  0
   26.7100   -7.7400    0.0000 O   0  0
   28.8540   -7.3280    0.0000 O   0  0
   28.8540   -9.8030    0.0000 P   0  0
   29.6790   -9.8030    0.0000 O   0  0
   28.0290   -9.8030    0.0000 O   0  0
   28.8540  -10.6280    0.0000 O   0  0
   29.5680  -11.0400    0.0000 C   0  0
   29.5680  -11.8650    0.0000 C   0  0  2  0  0  0
   30.2830  -12.2780    0.0000 C   0  0
   30.2830  -13.1030    0.0000 O   0  0
   28.8540  -12.2780    0.0000 O   0  0
   21.7090   -1.5530    0.0000 C   0  0
   21.7090   -2.3780    0.0000 C   0  0
   22.4240   -2.7900    0.0000 C   0  0
   22.4240   -3.6150    0.0000 C   0  0
   23.1380   -4.0280    0.0000 C   0  0
   23.1380   -4.8530    0.0000 C   0  0
   22.4240   -5.2650    0.0000 C   0  0
   21.7090   -4.8530    0.0000 C   0  0
   20.9950   -5.2650    0.0000 C   0  0
   20.9950   -6.0900    0.0000 C   0  0
   21.7090   -6.5030    0.0000 C   0  0
   21.7090   -7.3280    0.0000 C   0  0
   22.4240   -7.7400    0.0000 C   0  0
   23.1380   -7.3280    0.0000 C   0  0
   23.8530   -7.7400    0.0000 C   0  0
   24.5670   -7.3280    0.0000 C   0  0
   25.2820   -7.7400    0.0000 C   0  0
   25.9960   -7.3280    0.0000 C   0  0
   25.9960   -6.5030    0.0000 O   0  0
   41.0000   -6.0900    0.0000 C   0  0
   40.2850   -6.5030    0.0000 C   0  0
   39.5710   -6.0900    0.0000 C   0  0
   38.8560   -6.5030    0.0000 C   0  0
   38.1420   -6.0900    0.0000 C   0  0
   37.4280   -6.5030    0.0000 C   0  0
   37.4280   -7.3280    0.0000 C   0  0
   36.7130   -7.7400    0.0000 C   0  0
   35.9990   -7.3280    0.0000 C   0  0
   35.2840   -7.7400    0.0000 C   0  0
   34.5700   -7.3280    0.0000 C   0  0
   33.8550   -7.7400    0.0000 C   0  0
   33.1410   -7.3280    0.0000 C   0  0
   32.4260   -7.7400    0.0000 C   0  0
   31.7120   -7.3280    0.0000 C   0  0
   30.9970   -7.7400    0.0000 C   0  0
   30.2830   -7.3280    0.0000 C   0  0
   29.5680   -7.7400    0.0000 C   0  0
   29.5680   -8.5650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Source_Id>
HMDB10663

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17270

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   26.5920   -8.8140    0.0000 C   0  0
   26.5920   -7.9890    0.0000 C   0  0  1  0  0  0
   25.8770   -7.5770    0.0000 C   0  0
   27.3060   -9.2270    0.0000 O   0  0
   25.1630   -7.9890    0.0000 O   0  0
   27.3060   -7.5770    0.0000 O   0  0
   27.3060  -10.0520    0.0000 P   0  0
   28.1310  -10.0520    0.0000 O   0  0
   26.4810  -10.0520    0.0000 O   0  0
   27.3060  -10.8770    0.0000 O   0  0
   28.0210  -11.2890    0.0000 C   0  0
   28.0210  -12.1140    0.0000 C   0  0  2  0  0  0
   28.7350  -12.5270    0.0000 C   0  0
   28.7350  -13.3520    0.0000 O   0  0
   27.3060  -12.5270    0.0000 O   0  0
   20.1620   -1.8020    0.0000 C   0  0
   20.1620   -2.6270    0.0000 C   0  0
   20.8760   -3.0390    0.0000 C   0  0
   20.8760   -3.8640    0.0000 C   0  0
   21.5900   -4.2770    0.0000 C   0  0
   21.5900   -5.1020    0.0000 C   0  0
   20.8760   -5.5140    0.0000 C   0  0
   20.1620   -5.1020    0.0000 C   0  0
   19.4470   -5.5140    0.0000 C   0  0
   19.4470   -6.3390    0.0000 C   0  0
   20.1620   -6.7520    0.0000 C   0  0
   20.1620   -7.5770    0.0000 C   0  0
   20.8760   -7.9890    0.0000 C   0  0
   21.5900   -7.5770    0.0000 C   0  0
   22.3050   -7.9890    0.0000 C   0  0
   23.0190   -7.5770    0.0000 C   0  0
   23.7340   -7.9890    0.0000 C   0  0
   24.4480   -7.5770    0.0000 C   0  0
   24.4480   -6.7520    0.0000 O   0  0
   39.4520   -6.3390    0.0000 C   0  0
   38.7380   -6.7520    0.0000 C   0  0
   38.0230   -6.3390    0.0000 C   0  0
   37.3090   -6.7520    0.0000 C   0  0
   36.5940   -6.3390    0.0000 C   0  0
   35.8800   -6.7520    0.0000 C   0  0
   35.1650   -6.3390    0.0000 C   0  0
   34.4510   -6.7520    0.0000 C   0  0
   34.4510   -7.5770    0.0000 C   0  0
   33.7360   -7.9890    0.0000 C   0  0
   33.0220   -7.5770    0.0000 C   0  0
   32.3070   -7.9890    0.0000 C   0  0
   31.5930   -7.5770    0.0000 C   0  0
   30.8790   -7.9890    0.0000 C   0  0
   30.1640   -7.5770    0.0000 C   0  0
   29.4500   -7.9890    0.0000 C   0  0
   28.7350   -7.5770    0.0000 C   0  0
   28.0210   -7.9890    0.0000 C   0  0
   28.0210   -8.8140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Source_Id>
HMDB10664

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17271

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   24.4000   -8.0080    0.0000 C   0  0
   24.4000   -7.1830    0.0000 C   0  0  1  0  0  0
   23.6860   -6.7700    0.0000 C   0  0
   25.1150   -8.4200    0.0000 O   0  0
   22.9720   -7.1830    0.0000 O   0  0
   25.1150   -6.7700    0.0000 O   0  0
   25.1150   -9.2450    0.0000 P   0  0
   25.9400   -9.2450    0.0000 O   0  0
   24.2900   -9.2450    0.0000 O   0  0
   25.1150  -10.0700    0.0000 O   0  0
   25.8290  -10.4830    0.0000 C   0  0
   25.8290  -11.3080    0.0000 C   0  0  2  0  0  0
   26.5440  -11.7200    0.0000 C   0  0
   26.5440  -12.5450    0.0000 O   0  0
   25.1150  -11.7200    0.0000 O   0  0
   17.9700   -0.9950    0.0000 C   0  0
   17.9700   -1.8200    0.0000 C   0  0
   18.6850   -2.2330    0.0000 C   0  0
   18.6850   -3.0580    0.0000 C   0  0
   19.3990   -3.4700    0.0000 C   0  0
   19.3990   -4.2950    0.0000 C   0  0
   18.6850   -4.7080    0.0000 C   0  0
   17.9700   -4.2950    0.0000 C   0  0
   17.2560   -4.7080    0.0000 C   0  0
   17.2560   -5.5330    0.0000 C   0  0
   17.9700   -5.9450    0.0000 C   0  0
   17.9700   -6.7700    0.0000 C   0  0
   18.6850   -7.1830    0.0000 C   0  0
   19.3990   -6.7700    0.0000 C   0  0
   20.1140   -7.1830    0.0000 C   0  0
   20.8280   -6.7700    0.0000 C   0  0
   21.5430   -7.1830    0.0000 C   0  0
   22.2570   -6.7700    0.0000 C   0  0
   22.2570   -5.9450    0.0000 O   0  0
   29.4020   -4.2950    0.0000 C   0  0
   30.1160   -4.7080    0.0000 C   0  0
   30.8310   -4.2950    0.0000 C   0  0
   31.5450   -4.7080    0.0000 C   0  0
   32.2600   -4.2950    0.0000 C   0  0
   32.9740   -4.7080    0.0000 C   0  0
   32.9740   -5.5330    0.0000 C   0  0
   32.2600   -5.9450    0.0000 C   0  0
   32.2600   -6.7700    0.0000 C   0  0
   31.5450   -7.1830    0.0000 C   0  0
   30.8310   -6.7700    0.0000 C   0  0
   30.1160   -7.1830    0.0000 C   0  0
   29.4020   -6.7700    0.0000 C   0  0
   28.6870   -7.1830    0.0000 C   0  0
   27.9730   -6.7700    0.0000 C   0  0
   27.2580   -7.1830    0.0000 C   0  0
   26.5440   -6.7700    0.0000 C   0  0
   25.8290   -7.1830    0.0000 C   0  0
   25.8290   -8.0080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10665

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17272

> <Molecular_Formula>
C42H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.494137

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   21.0380   -8.9920    0.0000 C   0  0
   20.3240   -8.5800    0.0000 C   0  0  1  0  0  0
   19.6100   -8.9920    0.0000 C   0  0
   21.7530   -8.5800    0.0000 O   0  0
   18.8950   -8.5800    0.0000 O   0  0
   20.3240   -7.7550    0.0000 O   0  0
   22.4680   -8.9920    0.0000 P   0  0
   22.8800   -8.2780    0.0000 O   0  0
   22.0550   -9.7070    0.0000 O   0  0
   23.1820   -9.4050    0.0000 O   0  0
   23.8960   -8.9920    0.0000 C   0  0
   24.6110   -9.4050    0.0000 C   0  0  2  0  0  0
   25.3250   -8.9920    0.0000 C   0  0
   26.0400   -9.4050    0.0000 O   0  0
   24.6110  -10.2300    0.0000 O   0  0
   16.7520   -9.8170    0.0000 C   0  0
   16.0370  -10.2300    0.0000 C   0  0
   16.0370  -11.0550    0.0000 C   0  0
   15.3230  -11.4670    0.0000 C   0  0
   15.3230  -12.2920    0.0000 C   0  0
   14.6080  -12.7050    0.0000 C   0  0
   13.8940  -12.2920    0.0000 C   0  0
   13.8940  -11.4670    0.0000 C   0  0
   13.1790  -11.0550    0.0000 C   0  0
   13.1790  -10.2300    0.0000 C   0  0
   13.8940   -9.8170    0.0000 C   0  0
   13.8940   -8.9920    0.0000 C   0  0
   14.6080   -8.5800    0.0000 C   0  0
   15.3230   -8.9920    0.0000 C   0  0
   16.0370   -8.5800    0.0000 C   0  0
   16.7520   -8.9920    0.0000 C   0  0
   17.4660   -8.5800    0.0000 C   0  0
   18.1810   -8.9920    0.0000 C   0  0
   18.1810   -9.8170    0.0000 O   0  0
   18.1810   -6.5170    0.0000 C   0  0
   17.4660   -6.1050    0.0000 C   0  0
   16.7520   -6.5170    0.0000 C   0  0
   16.0370   -6.1050    0.0000 C   0  0
   15.3230   -6.5170    0.0000 C   0  0
   14.6080   -6.1050    0.0000 C   0  0
   14.6080   -5.2800    0.0000 C   0  0
   15.3230   -4.8670    0.0000 C   0  0
   15.3230   -4.0420    0.0000 C   0  0
   16.0370   -3.6300    0.0000 C   0  0
   16.7520   -4.0420    0.0000 C   0  0
   17.4660   -3.6300    0.0000 C   0  0
   18.1810   -4.0420    0.0000 C   0  0
   18.1810   -4.8670    0.0000 C   0  0
   18.8950   -5.2800    0.0000 C   0  0
   18.8950   -6.1050    0.0000 C   0  0
   19.6100   -6.5170    0.0000 C   0  0
   19.6100   -7.3420    0.0000 C   0  0
   18.8950   -7.7550    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10666

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17273

> <Molecular_Formula>
C42H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.478487

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   25.1660   -7.6070    0.0000 C   0  0
   25.1660   -6.7820    0.0000 C   0  0  1  0  0  0
   24.4520   -6.3700    0.0000 C   0  0
   25.8810   -8.0200    0.0000 O   0  0
   23.7380   -6.7820    0.0000 O   0  0
   25.8810   -6.3700    0.0000 O   0  0
   25.8810   -8.8440    0.0000 P   0  0
   26.7060   -8.8440    0.0000 O   0  0
   25.0560   -8.8440    0.0000 O   0  0
   25.8810   -9.6700    0.0000 O   0  0
   26.5960  -10.0820    0.0000 C   0  0
   26.5960  -10.9070    0.0000 C   0  0  2  0  0  0
   27.3100  -11.3200    0.0000 C   0  0
   27.3100  -12.1440    0.0000 O   0  0
   25.8810  -11.3200    0.0000 O   0  0
   18.7360   -0.5940    0.0000 C   0  0
   18.7360   -1.4200    0.0000 C   0  0
   19.4510   -1.8320    0.0000 C   0  0
   19.4510   -2.6570    0.0000 C   0  0
   20.1650   -3.0700    0.0000 C   0  0
   20.1650   -3.8940    0.0000 C   0  0
   19.4510   -4.3070    0.0000 C   0  0
   18.7360   -3.8940    0.0000 C   0  0
   18.0220   -4.3070    0.0000 C   0  0
   18.0220   -5.1320    0.0000 C   0  0
   18.7360   -5.5440    0.0000 C   0  0
   18.7360   -6.3700    0.0000 C   0  0
   19.4510   -6.7820    0.0000 C   0  0
   20.1650   -6.3700    0.0000 C   0  0
   20.8800   -6.7820    0.0000 C   0  0
   21.5940   -6.3700    0.0000 C   0  0
   22.3090   -6.7820    0.0000 C   0  0
   23.0230   -6.3700    0.0000 C   0  0
   23.0230   -5.5440    0.0000 O   0  0
   30.8820   -2.6570    0.0000 C   0  0
   31.5970   -3.0700    0.0000 C   0  0
   32.3110   -2.6570    0.0000 C   0  0
   33.0260   -3.0700    0.0000 C   0  0
   33.0260   -3.8940    0.0000 C   0  0
   33.7400   -4.3070    0.0000 C   0  0
   33.7400   -5.1320    0.0000 C   0  0
   33.0260   -5.5440    0.0000 C   0  0
   33.0260   -6.3700    0.0000 C   0  0
   32.3110   -6.7820    0.0000 C   0  0
   31.5970   -6.3700    0.0000 C   0  0
   30.8820   -6.7820    0.0000 C   0  0
   30.1680   -6.3700    0.0000 C   0  0
   29.4530   -6.7820    0.0000 C   0  0
   28.7390   -6.3700    0.0000 C   0  0
   28.0240   -6.7820    0.0000 C   0  0
   27.3100   -6.3700    0.0000 C   0  0
   26.5960   -6.7820    0.0000 C   0  0
   26.5960   -7.6070    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10667

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17274

> <Molecular_Formula>
C42H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.478487

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   18.5640   -8.9000    0.0000 C   0  0
   17.8500   -8.4870    0.0000 C   0  0  1  0  0  0
   17.1350   -8.9000    0.0000 C   0  0
   19.2790   -8.4870    0.0000 O   0  0
   16.4210   -8.4870    0.0000 O   0  0
   17.8500   -7.6620    0.0000 O   0  0
   19.9930   -8.9000    0.0000 P   0  0
   20.4060   -8.1850    0.0000 O   0  0
   19.5810   -9.6140    0.0000 O   0  0
   20.7080   -9.3120    0.0000 O   0  0
   21.4220   -8.9000    0.0000 C   0  0
   22.1370   -9.3120    0.0000 C   0  0  2  0  0  0
   22.8510   -8.9000    0.0000 C   0  0
   23.5660   -9.3120    0.0000 O   0  0
   22.1370  -10.1370    0.0000 O   0  0
   14.2770   -9.7250    0.0000 C   0  0
   13.5630  -10.1370    0.0000 C   0  0
   13.5630  -10.9620    0.0000 C   0  0
   12.8480  -11.3750    0.0000 C   0  0
   12.8480  -12.2000    0.0000 C   0  0
   12.1340  -12.6120    0.0000 C   0  0
   11.4200  -12.2000    0.0000 C   0  0
   11.4200  -11.3750    0.0000 C   0  0
   10.7050  -10.9620    0.0000 C   0  0
   10.7050  -10.1370    0.0000 C   0  0
   11.4200   -9.7250    0.0000 C   0  0
   11.4200   -8.9000    0.0000 C   0  0
   12.1340   -8.4870    0.0000 C   0  0
   12.8480   -8.9000    0.0000 C   0  0
   13.5630   -8.4870    0.0000 C   0  0
   14.2770   -8.9000    0.0000 C   0  0
   14.9920   -8.4870    0.0000 C   0  0
   15.7060   -8.9000    0.0000 C   0  0
   15.7060   -9.7250    0.0000 O   0  0
   11.4200   -3.9500    0.0000 C   0  0
   12.1340   -3.5370    0.0000 C   0  0
   12.8480   -3.9500    0.0000 C   0  0
   13.5630   -3.5370    0.0000 C   0  0
   14.2770   -3.9500    0.0000 C   0  0
   14.9920   -3.5370    0.0000 C   0  0
   15.7060   -3.9500    0.0000 C   0  0
   16.4210   -3.5370    0.0000 C   0  0
   16.4210   -2.7120    0.0000 C   0  0
   17.1350   -2.3000    0.0000 C   0  0
   17.8500   -2.7120    0.0000 C   0  0
   18.5640   -2.3000    0.0000 C   0  0
   19.2790   -2.7120    0.0000 C   0  0
   19.2790   -3.5370    0.0000 C   0  0
   19.9930   -3.9500    0.0000 C   0  0
   19.9930   -4.7750    0.0000 C   0  0
   19.2790   -5.1870    0.0000 C   0  0
   19.2790   -6.0120    0.0000 C   0  0
   18.5640   -6.4250    0.0000 C   0  0
   18.5640   -7.2500    0.0000 C   0  0
   19.2790   -7.6620    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10668

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17275

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   24.4820  -10.4470    0.0000 C   0  0
   24.4820  -11.2720    0.0000 C   0  0  1  0  0  0
   23.7680  -11.6850    0.0000 C   0  0
   23.7680  -10.0350    0.0000 O   0  0
   23.0530  -11.2720    0.0000 O   0  0
   25.1970  -11.6850    0.0000 O   0  0
   23.7680   -9.2100    0.0000 P   0  0
   24.5930   -9.2100    0.0000 O   0  0
   22.9430   -9.2100    0.0000 O   0  0
   23.7680   -8.3850    0.0000 O   0  0
   23.0530   -7.9720    0.0000 C   0  0
   23.0530   -7.1470    0.0000 C   0  0  2  0  0  0
   22.3390   -6.7350    0.0000 C   0  0
   22.3390   -5.9100    0.0000 O   0  0
   23.7680   -6.7350    0.0000 O   0  0
   20.9100  -12.5100    0.0000 C   0  0
   20.1950  -12.9220    0.0000 C   0  0
   20.1950  -13.7470    0.0000 C   0  0
   19.4810  -14.1600    0.0000 C   0  0
   19.4810  -14.9850    0.0000 C   0  0
   18.7660  -15.3970    0.0000 C   0  0
   18.0520  -14.9850    0.0000 C   0  0
   18.0520  -14.1600    0.0000 C   0  0
   17.3380  -13.7470    0.0000 C   0  0
   17.3380  -12.9220    0.0000 C   0  0
   18.0520  -12.5100    0.0000 C   0  0
   18.0520  -11.6850    0.0000 C   0  0
   18.7660  -11.2720    0.0000 C   0  0
   19.4810  -11.6850    0.0000 C   0  0
   20.1950  -11.2720    0.0000 C   0  0
   20.9100  -11.6850    0.0000 C   0  0
   21.6240  -11.2720    0.0000 C   0  0
   22.3390  -11.6850    0.0000 C   0  0
   22.3390  -12.5100    0.0000 O   0  0
   28.7690  -10.4470    0.0000 C   0  0
   29.4840  -10.0350    0.0000 C   0  0
   29.4840   -9.2100    0.0000 C   0  0
   30.1980   -8.7970    0.0000 C   0  0
   30.1980   -7.9720    0.0000 C   0  0
   30.9120   -7.5600    0.0000 C   0  0
   31.6270   -7.9720    0.0000 C   0  0
   31.6270   -8.7970    0.0000 C   0  0
   32.3410   -9.2100    0.0000 C   0  0
   32.3410  -10.0350    0.0000 C   0  0
   31.6270  -10.4470    0.0000 C   0  0
   31.6270  -11.2720    0.0000 C   0  0
   30.9120  -11.6850    0.0000 C   0  0
   30.1980  -11.2720    0.0000 C   0  0
   29.4840  -11.6850    0.0000 C   0  0
   28.7690  -11.2720    0.0000 C   0  0
   28.0550  -11.6850    0.0000 C   0  0
   27.3400  -11.2720    0.0000 C   0  0
   26.6260  -11.6850    0.0000 C   0  0
   25.9110  -11.2720    0.0000 C   0  0
   25.9110  -10.4470    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10669

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17276

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.0700   -8.6150    0.0000 C   0  0
   16.3550   -8.2020    0.0000 C   0  0  1  0  0  0
   15.6410   -8.6150    0.0000 C   0  0
   17.7840   -8.2020    0.0000 O   0  0
   14.9260   -8.2020    0.0000 O   0  0
   16.3550   -7.3780    0.0000 O   0  0
   18.4990   -8.6150    0.0000 P   0  0
   18.9110   -7.9000    0.0000 O   0  0
   18.0860   -9.3300    0.0000 O   0  0
   19.2130   -9.0280    0.0000 O   0  0
   19.9280   -8.6150    0.0000 C   0  0
   20.6420   -9.0280    0.0000 C   0  0  2  0  0  0
   21.3570   -8.6150    0.0000 C   0  0
   22.0710   -9.0280    0.0000 O   0  0
   20.6420   -9.8520    0.0000 O   0  0
   12.7830   -9.4400    0.0000 C   0  0
   12.0680   -9.8520    0.0000 C   0  0
   12.0680  -10.6780    0.0000 C   0  0
   11.3540  -11.0900    0.0000 C   0  0
   11.3540  -11.9150    0.0000 C   0  0
   10.6400  -12.3280    0.0000 C   0  0
    9.9250  -11.9150    0.0000 C   0  0
    9.9250  -11.0900    0.0000 C   0  0
    9.2110  -10.6780    0.0000 C   0  0
    9.2110   -9.8520    0.0000 C   0  0
    9.9250   -9.4400    0.0000 C   0  0
    9.9250   -8.6150    0.0000 C   0  0
   10.6400   -8.2020    0.0000 C   0  0
   11.3540   -8.6150    0.0000 C   0  0
   12.0680   -8.2020    0.0000 C   0  0
   12.7830   -8.6150    0.0000 C   0  0
   13.4980   -8.2020    0.0000 C   0  0
   14.2120   -8.6150    0.0000 C   0  0
   14.2120   -9.4400    0.0000 O   0  0
   17.0700   -3.6650    0.0000 C   0  0
   17.0700   -4.4900    0.0000 C   0  0
   16.3550   -4.9020    0.0000 C   0  0
   15.6410   -4.4900    0.0000 C   0  0
   14.9260   -4.9020    0.0000 C   0  0
   14.2120   -4.4900    0.0000 C   0  0
   14.2120   -3.6650    0.0000 C   0  0
   14.9260   -3.2520    0.0000 C   0  0
   14.9260   -2.4280    0.0000 C   0  0
   15.6410   -2.0150    0.0000 C   0  0
   16.3550   -2.4280    0.0000 C   0  0
   17.0700   -2.0150    0.0000 C   0  0
   17.7840   -2.4280    0.0000 C   0  0
   17.7840   -3.2520    0.0000 C   0  0
   18.4990   -3.6650    0.0000 C   0  0
   18.4990   -4.4900    0.0000 C   0  0
   17.7840   -4.9020    0.0000 C   0  0
   17.7840   -5.7280    0.0000 C   0  0
   17.0700   -6.1400    0.0000 C   0  0
   17.0700   -6.9650    0.0000 C   0  0
   17.7840   -7.3780    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10670

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17277

> <Molecular_Formula>
C44H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.494137

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   24.7300   -7.8860    0.0000 C   0  0
   24.7300   -7.0600    0.0000 C   0  0  1  0  0  0
   24.0160   -6.6480    0.0000 C   0  0
   25.4450   -8.2980    0.0000 O   0  0
   23.3010   -7.0600    0.0000 O   0  0
   25.4450   -6.6480    0.0000 O   0  0
   25.4450   -9.1230    0.0000 P   0  0
   26.2700   -9.1230    0.0000 O   0  0
   24.6200   -9.1230    0.0000 O   0  0
   25.4450   -9.9480    0.0000 O   0  0
   26.1590  -10.3600    0.0000 C   0  0
   26.1590  -11.1860    0.0000 C   0  0  2  0  0  0
   26.8740  -11.5980    0.0000 C   0  0
   26.8740  -12.4230    0.0000 O   0  0
   25.4450  -11.5980    0.0000 O   0  0
   18.3000   -0.8730    0.0000 C   0  0
   18.3000   -1.6980    0.0000 C   0  0
   19.0140   -2.1100    0.0000 C   0  0
   19.0140   -2.9360    0.0000 C   0  0
   19.7290   -3.3480    0.0000 C   0  0
   19.7290   -4.1730    0.0000 C   0  0
   19.0140   -4.5860    0.0000 C   0  0
   18.3000   -4.1730    0.0000 C   0  0
   17.5850   -4.5860    0.0000 C   0  0
   17.5850   -5.4100    0.0000 C   0  0
   18.3000   -5.8230    0.0000 C   0  0
   18.3000   -6.6480    0.0000 C   0  0
   19.0140   -7.0600    0.0000 C   0  0
   19.7290   -6.6480    0.0000 C   0  0
   20.4430   -7.0600    0.0000 C   0  0
   21.1580   -6.6480    0.0000 C   0  0
   21.8720   -7.0600    0.0000 C   0  0
   22.5870   -6.6480    0.0000 C   0  0
   22.5870   -5.8230    0.0000 O   0  0
   30.4460   -5.4100    0.0000 C   0  0
   29.7310   -5.8230    0.0000 C   0  0
   29.0170   -5.4100    0.0000 C   0  0
   29.0170   -4.5860    0.0000 C   0  0
   28.3020   -4.1730    0.0000 C   0  0
   28.3020   -3.3480    0.0000 C   0  0
   29.0170   -2.9360    0.0000 C   0  0
   29.7310   -3.3480    0.0000 C   0  0
   30.4460   -2.9360    0.0000 C   0  0
   31.1600   -3.3480    0.0000 C   0  0
   31.1600   -4.1730    0.0000 C   0  0
   31.8750   -4.5860    0.0000 C   0  0
   31.8750   -5.4100    0.0000 C   0  0
   31.1600   -5.8230    0.0000 C   0  0
   31.1600   -6.6480    0.0000 C   0  0
   30.4460   -7.0600    0.0000 C   0  0
   29.7310   -6.6480    0.0000 C   0  0
   29.0170   -7.0600    0.0000 C   0  0
   28.3020   -6.6480    0.0000 C   0  0
   27.5880   -7.0600    0.0000 C   0  0
   26.8740   -6.6480    0.0000 C   0  0
   26.1590   -7.0600    0.0000 C   0  0
   26.1590   -7.8860    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10671

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17278

> <Molecular_Formula>
C46H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.525437

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   18.5550   -9.0280    0.0000 C   0  0
   17.8410   -8.6160    0.0000 C   0  0  1  0  0  0
   17.1260   -9.0280    0.0000 C   0  0
   19.2700   -8.6160    0.0000 O   0  0
   16.4120   -8.6160    0.0000 O   0  0
   17.8410   -7.7910    0.0000 O   0  0
   19.9840   -9.0280    0.0000 P   0  0
   20.3970   -8.3140    0.0000 O   0  0
   19.5720   -9.7430    0.0000 O   0  0
   20.6980   -9.4410    0.0000 O   0  0
   21.4130   -9.0280    0.0000 C   0  0
   22.1280   -9.4410    0.0000 C   0  0  2  0  0  0
   22.8420   -9.0280    0.0000 C   0  0
   23.5560   -9.4410    0.0000 O   0  0
   22.1280  -10.2660    0.0000 O   0  0
   14.2680   -9.8530    0.0000 C   0  0
   13.5540  -10.2660    0.0000 C   0  0
   13.5540  -11.0910    0.0000 C   0  0
   12.8390  -11.5030    0.0000 C   0  0
   12.8390  -12.3280    0.0000 C   0  0
   12.1250  -12.7410    0.0000 C   0  0
   11.4100  -12.3280    0.0000 C   0  0
   11.4100  -11.5030    0.0000 C   0  0
   10.6960  -11.0910    0.0000 C   0  0
   10.6960  -10.2660    0.0000 C   0  0
   11.4100   -9.8530    0.0000 C   0  0
   11.4100   -9.0280    0.0000 C   0  0
   12.1250   -8.6160    0.0000 C   0  0
   12.8390   -9.0280    0.0000 C   0  0
   13.5540   -8.6160    0.0000 C   0  0
   14.2680   -9.0280    0.0000 C   0  0
   14.9830   -8.6160    0.0000 C   0  0
   15.6970   -9.0280    0.0000 C   0  0
   15.6970   -9.8530    0.0000 O   0  0
   13.5540   -2.8410    0.0000 C   0  0
   14.2680   -2.4280    0.0000 C   0  0
   14.2680   -1.6030    0.0000 C   0  0
   14.9830   -1.1910    0.0000 C   0  0
   14.9830   -0.3660    0.0000 C   0  0
   15.6970    0.0470    0.0000 C   0  0
   16.4120   -0.3660    0.0000 C   0  0
   16.4120   -1.1910    0.0000 C   0  0
   17.1260   -1.6030    0.0000 C   0  0
   17.1260   -2.4280    0.0000 C   0  0
   16.4120   -2.8410    0.0000 C   0  0
   16.4120   -3.6660    0.0000 C   0  0
   15.6970   -4.0780    0.0000 C   0  0
   14.9830   -3.6660    0.0000 C   0  0
   14.2680   -4.0780    0.0000 C   0  0
   14.2680   -4.9030    0.0000 C   0  0
   14.9830   -5.3160    0.0000 C   0  0
   15.6970   -4.9030    0.0000 C   0  0
   16.4120   -5.3160    0.0000 C   0  0
   16.4120   -6.1410    0.0000 C   0  0
   17.1260   -6.5530    0.0000 C   0  0
   17.1260   -7.3780    0.0000 C   0  0
   16.4120   -7.7910    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10672

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17279

> <Molecular_Formula>
C46H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.509787

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   25.4120   -7.6950    0.0000 C   0  0
   25.4120   -6.8700    0.0000 C   0  0  1  0  0  0
   24.6980   -6.4580    0.0000 C   0  0
   26.1270   -8.1080    0.0000 O   0  0
   23.9830   -6.8700    0.0000 O   0  0
   26.1270   -6.4580    0.0000 O   0  0
   26.1270   -8.9330    0.0000 P   0  0
   26.9520   -8.9330    0.0000 O   0  0
   25.3020   -8.9330    0.0000 O   0  0
   26.1270   -9.7580    0.0000 O   0  0
   26.8410  -10.1700    0.0000 C   0  0
   26.8410  -10.9950    0.0000 C   0  0  2  0  0  0
   27.5560  -11.4080    0.0000 C   0  0
   27.5560  -12.2330    0.0000 O   0  0
   26.1270  -11.4080    0.0000 O   0  0
   18.9820   -0.6830    0.0000 C   0  0
   18.9820   -1.5080    0.0000 C   0  0
   19.6960   -1.9200    0.0000 C   0  0
   19.6960   -2.7450    0.0000 C   0  0
   20.4110   -3.1580    0.0000 C   0  0
   20.4110   -3.9830    0.0000 C   0  0
   19.6960   -4.3950    0.0000 C   0  0
   18.9820   -3.9830    0.0000 C   0  0
   18.2680   -4.3950    0.0000 C   0  0
   18.2680   -5.2200    0.0000 C   0  0
   18.9820   -5.6330    0.0000 C   0  0
   18.9820   -6.4580    0.0000 C   0  0
   19.6960   -6.8700    0.0000 C   0  0
   20.4110   -6.4580    0.0000 C   0  0
   21.1250   -6.8700    0.0000 C   0  0
   21.8400   -6.4580    0.0000 C   0  0
   22.5540   -6.8700    0.0000 C   0  0
   23.2690   -6.4580    0.0000 C   0  0
   23.2690   -5.6330    0.0000 O   0  0
   29.6990   -5.2200    0.0000 C   0  0
   28.9850   -5.6330    0.0000 C   0  0
   28.2700   -5.2200    0.0000 C   0  0
   28.2700   -4.3950    0.0000 C   0  0
   28.9850   -3.9830    0.0000 C   0  0
   28.9850   -3.1580    0.0000 C   0  0
   29.6990   -2.7450    0.0000 C   0  0
   30.4140   -3.1580    0.0000 C   0  0
   31.1280   -2.7450    0.0000 C   0  0
   31.8420   -3.1580    0.0000 C   0  0
   31.8420   -3.9830    0.0000 C   0  0
   32.5570   -4.3950    0.0000 C   0  0
   32.5570   -5.2200    0.0000 C   0  0
   31.8420   -5.6330    0.0000 C   0  0
   31.8420   -6.4580    0.0000 C   0  0
   31.1280   -6.8700    0.0000 C   0  0
   30.4140   -6.4580    0.0000 C   0  0
   29.6990   -6.8700    0.0000 C   0  0
   28.9850   -6.4580    0.0000 C   0  0
   28.2700   -6.8700    0.0000 C   0  0
   27.5560   -6.4580    0.0000 C   0  0
   26.8410   -6.8700    0.0000 C   0  0
   26.8410   -7.6950    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10673

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17280

> <Molecular_Formula>
C46H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.509787

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   16.2760   -9.9140    0.0000 C   0  0
   15.5620   -9.5010    0.0000 C   0  0  1  0  0  0
   14.8480   -9.9140    0.0000 C   0  0
   16.9910   -9.5010    0.0000 O   0  0
   14.1330   -9.5010    0.0000 O   0  0
   15.5620   -8.6760    0.0000 O   0  0
   17.7050   -9.9140    0.0000 P   0  0
   18.1180   -9.1990    0.0000 O   0  0
   17.2930  -10.6280    0.0000 O   0  0
   18.4200  -10.3260    0.0000 O   0  0
   19.1340   -9.9140    0.0000 C   0  0
   19.8490  -10.3260    0.0000 C   0  0  2  0  0  0
   20.5630   -9.9140    0.0000 C   0  0
   21.2780  -10.3260    0.0000 O   0  0
   19.8490  -11.1510    0.0000 O   0  0
   11.9900  -10.7390    0.0000 C   0  0
   11.2750  -11.1510    0.0000 C   0  0
   11.2750  -11.9760    0.0000 C   0  0
   10.5610  -12.3890    0.0000 C   0  0
   10.5610  -13.2140    0.0000 C   0  0
    9.8460  -13.6260    0.0000 C   0  0
    9.1320  -13.2140    0.0000 C   0  0
    9.1320  -12.3890    0.0000 C   0  0
    8.4170  -11.9760    0.0000 C   0  0
    8.4170  -11.1510    0.0000 C   0  0
    9.1320  -10.7390    0.0000 C   0  0
    9.1320   -9.9140    0.0000 C   0  0
    9.8460   -9.5010    0.0000 C   0  0
   10.5610   -9.9140    0.0000 C   0  0
   11.2750   -9.5010    0.0000 C   0  0
   11.9900   -9.9140    0.0000 C   0  0
   12.7040   -9.5010    0.0000 C   0  0
   13.4190   -9.9140    0.0000 C   0  0
   13.4190  -10.7390    0.0000 O   0  0
   10.5610   -2.4890    0.0000 C   0  0
   11.2750   -2.0760    0.0000 C   0  0
   11.2750   -1.2510    0.0000 C   0  0
   11.9900   -0.8390    0.0000 C   0  0
   12.7040   -1.2510    0.0000 C   0  0
   13.4190   -0.8390    0.0000 C   0  0
   14.1330   -1.2510    0.0000 C   0  0
   14.1330   -2.0760    0.0000 C   0  0
   14.8480   -2.4890    0.0000 C   0  0
   14.8480   -3.3140    0.0000 C   0  0
   14.1330   -3.7260    0.0000 C   0  0
   14.1330   -4.5510    0.0000 C   0  0
   13.4190   -4.9640    0.0000 C   0  0
   12.7040   -4.5510    0.0000 C   0  0
   11.9900   -4.9640    0.0000 C   0  0
   11.9900   -5.7890    0.0000 C   0  0
   12.7040   -6.2010    0.0000 C   0  0
   13.4190   -5.7890    0.0000 C   0  0
   14.1330   -6.2010    0.0000 C   0  0
   14.1330   -7.0260    0.0000 C   0  0
   14.8480   -7.4390    0.0000 C   0  0
   14.8480   -8.2640    0.0000 C   0  0
   14.1330   -8.6760    0.0000 O   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10674

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17281

> <Molecular_Formula>
C46H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   29.9480  -15.3080    0.0000 C   0  0
   29.9480  -16.1330    0.0000 C   0  0  1  0  0  0
   29.2330  -16.5450    0.0000 C   0  0
   29.2330  -14.8950    0.0000 O   0  0
   28.5190  -16.1330    0.0000 O   0  0
   30.6620  -16.5450    0.0000 O   0  0
   29.2330  -14.0700    0.0000 P   0  0
   30.0580  -14.0700    0.0000 O   0  0
   28.4080  -14.0700    0.0000 O   0  0
   29.2330  -13.2450    0.0000 O   0  0
   28.5190  -12.8330    0.0000 C   0  0
   28.5190  -12.0080    0.0000 C   0  0  2  0  0  0
   27.8040  -11.5950    0.0000 C   0  0
   27.8040  -10.7700    0.0000 O   0  0
   29.2330  -11.5950    0.0000 O   0  0
   26.3750  -17.3700    0.0000 C   0  0
   25.6610  -17.7830    0.0000 C   0  0
   25.6610  -18.6080    0.0000 C   0  0
   24.9460  -19.0200    0.0000 C   0  0
   24.2320  -18.6080    0.0000 C   0  0
   23.5170  -19.0200    0.0000 C   0  0
   22.8030  -18.6080    0.0000 C   0  0
   22.8030  -17.7830    0.0000 C   0  0
   22.0880  -17.3700    0.0000 C   0  0
   22.0880  -16.5450    0.0000 C   0  0
   22.8030  -16.1330    0.0000 C   0  0
   23.5170  -16.5450    0.0000 C   0  0
   24.2320  -16.1330    0.0000 C   0  0
   24.9460  -16.5450    0.0000 C   0  0
   25.6610  -16.1330    0.0000 C   0  0
   26.3750  -16.5450    0.0000 C   0  0
   27.0900  -16.1330    0.0000 C   0  0
   27.8040  -16.5450    0.0000 C   0  0
   27.8040  -17.3700    0.0000 O   0  0
   42.0940  -16.5450    0.0000 C   0  0
   41.3790  -16.1330    0.0000 C   0  0
   40.6650  -16.5450    0.0000 C   0  0
   39.9500  -16.1330    0.0000 C   0  0
   39.2360  -16.5450    0.0000 C   0  0
   38.5210  -16.1330    0.0000 C   0  0
   37.8070  -16.5450    0.0000 C   0  0
   37.0920  -16.1330    0.0000 C   0  0
   36.3780  -16.5450    0.0000 C   0  0
   35.6630  -16.1330    0.0000 C   0  0
   34.9490  -16.5450    0.0000 C   0  0
   34.2340  -16.1330    0.0000 C   0  0
   33.5200  -16.5450    0.0000 C   0  0
   32.8060  -16.1330    0.0000 C   0  0
   32.0910  -16.5450    0.0000 C   0  0
   31.3770  -16.1330    0.0000 C   0  0
   31.3770  -15.3080    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/16:0)

> <Source_Id>
HMDB10675

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17282

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   28.9270  -10.0240    0.0000 C   0  0
   28.9270   -9.1990    0.0000 C   0  0  1  0  0  0
   28.2130   -8.7860    0.0000 C   0  0
   29.6420  -10.4360    0.0000 O   0  0
   27.4980   -9.1990    0.0000 O   0  0
   29.6420   -8.7860    0.0000 O   0  0
   29.6420  -11.2610    0.0000 P   0  0
   28.8170  -11.2610    0.0000 O   0  0
   30.4670  -11.2610    0.0000 O   0  0
   29.6420  -12.0860    0.0000 O   0  0
   30.3560  -12.4990    0.0000 C   0  0
   30.3560  -13.3240    0.0000 C   0  0  2  0  0  0
   31.0710  -13.7360    0.0000 C   0  0
   31.0710  -14.5610    0.0000 O   0  0
   29.6420  -13.7360    0.0000 O   0  0
   22.4970  -12.9110    0.0000 C   0  0
   21.7830  -12.4990    0.0000 C   0  0
   21.0680  -12.9110    0.0000 C   0  0
   20.3540  -12.4990    0.0000 C   0  0
   20.3540  -11.6740    0.0000 C   0  0
   19.6390  -11.2610    0.0000 C   0  0
   19.6390  -10.4360    0.0000 C   0  0
   20.3540  -10.0240    0.0000 C   0  0
   20.3540   -9.1990    0.0000 C   0  0
   21.0680   -8.7860    0.0000 C   0  0
   21.7830   -9.1990    0.0000 C   0  0
   22.4970   -8.7860    0.0000 C   0  0
   23.2120   -9.1990    0.0000 C   0  0
   23.9260   -8.7860    0.0000 C   0  0
   24.6410   -9.1990    0.0000 C   0  0
   25.3550   -8.7860    0.0000 C   0  0
   26.0700   -9.1990    0.0000 C   0  0
   26.7840   -8.7860    0.0000 C   0  0
   26.7840   -7.9610    0.0000 O   0  0
   34.6430   -5.0740    0.0000 C   0  0
   35.3580   -5.4860    0.0000 C   0  0
   35.3580   -6.3110    0.0000 C   0  0
   36.0720   -6.7240    0.0000 C   0  0
   36.0720   -7.5490    0.0000 C   0  0
   36.7870   -7.9610    0.0000 C   0  0
   36.7870   -8.7860    0.0000 C   0  0
   36.0720   -9.1990    0.0000 C   0  0
   35.3580   -8.7860    0.0000 C   0  0
   34.6430   -9.1990    0.0000 C   0  0
   33.9290   -8.7860    0.0000 C   0  0
   33.2140   -9.1990    0.0000 C   0  0
   32.5000   -8.7860    0.0000 C   0  0
   31.7850   -9.1990    0.0000 C   0  0
   31.0710   -8.7860    0.0000 C   0  0
   30.3560   -9.1990    0.0000 C   0  0
   30.3560  -10.0240    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 50  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/16:1(9Z))

> <Source_Id>
HMDB10676

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17283

> <Molecular_Formula>
C40H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.478487

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.0360  -13.7280    0.0000 C   0  0
   30.0360  -14.5530    0.0000 C   0  0  1  0  0  0
   29.3210  -14.9660    0.0000 C   0  0
   29.3210  -13.3160    0.0000 O   0  0
   28.6070  -14.5530    0.0000 O   0  0
   30.7500  -14.9660    0.0000 O   0  0
   29.3210  -12.4910    0.0000 P   0  0
   30.1460  -12.4910    0.0000 O   0  0
   28.4960  -12.4910    0.0000 O   0  0
   29.3210  -11.6660    0.0000 O   0  0
   28.6070  -11.2530    0.0000 C   0  0
   28.6070  -10.4280    0.0000 C   0  0  2  0  0  0
   27.8920  -10.0160    0.0000 C   0  0
   27.8920   -9.1910    0.0000 O   0  0
   29.3210  -10.0160    0.0000 O   0  0
   26.4630  -15.7910    0.0000 C   0  0
   25.7490  -16.2030    0.0000 C   0  0
   25.7490  -17.0280    0.0000 C   0  0
   25.0340  -17.4410    0.0000 C   0  0
   24.3200  -17.0280    0.0000 C   0  0
   23.6050  -17.4410    0.0000 C   0  0
   22.8910  -17.0280    0.0000 C   0  0
   22.8910  -16.2030    0.0000 C   0  0
   22.1760  -15.7910    0.0000 C   0  0
   22.1760  -14.9660    0.0000 C   0  0
   22.8910  -14.5530    0.0000 C   0  0
   23.6050  -14.9660    0.0000 C   0  0
   24.3200  -14.5530    0.0000 C   0  0
   25.0340  -14.9660    0.0000 C   0  0
   25.7490  -14.5530    0.0000 C   0  0
   26.4630  -14.9660    0.0000 C   0  0
   27.1780  -14.5530    0.0000 C   0  0
   27.8920  -14.9660    0.0000 C   0  0
   27.8920  -15.7910    0.0000 O   0  0
   43.6110  -14.9660    0.0000 C   0  0
   42.8960  -14.5530    0.0000 C   0  0
   42.1820  -14.9660    0.0000 C   0  0
   41.4670  -14.5530    0.0000 C   0  0
   40.7530  -14.9660    0.0000 C   0  0
   40.0380  -14.5530    0.0000 C   0  0
   39.3240  -14.9660    0.0000 C   0  0
   38.6090  -14.5530    0.0000 C   0  0
   37.8950  -14.9660    0.0000 C   0  0
   37.1800  -14.5530    0.0000 C   0  0
   36.4660  -14.9660    0.0000 C   0  0
   35.7510  -14.5530    0.0000 C   0  0
   35.0370  -14.9660    0.0000 C   0  0
   34.3220  -14.5530    0.0000 C   0  0
   33.6080  -14.9660    0.0000 C   0  0
   32.8940  -14.5530    0.0000 C   0  0
   32.1790  -14.9660    0.0000 C   0  0
   31.4650  -14.5530    0.0000 C   0  0
   31.4650  -13.7280    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/18:0)

> <Source_Id>
HMDB10677

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17284

> <Molecular_Formula>
C42H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.6190   -9.0140    0.0000 C   0  0
   30.6190   -8.1890    0.0000 C   0  0  1  0  0  0
   29.9040   -7.7760    0.0000 C   0  0
   31.3330   -9.4260    0.0000 O   0  0
   29.1900   -8.1890    0.0000 O   0  0
   31.3330   -7.7760    0.0000 O   0  0
   31.3330  -10.2510    0.0000 P   0  0
   30.5080  -10.2510    0.0000 O   0  0
   32.1580  -10.2510    0.0000 O   0  0
   31.3330  -11.0760    0.0000 O   0  0
   32.0480  -11.4890    0.0000 C   0  0
   32.0480  -12.3140    0.0000 C   0  0  2  0  0  0
   32.7620  -12.7260    0.0000 C   0  0
   32.7620  -13.5510    0.0000 O   0  0
   31.3330  -12.7260    0.0000 O   0  0
   24.1890  -11.9010    0.0000 C   0  0
   23.4740  -11.4890    0.0000 C   0  0
   22.7600  -11.9010    0.0000 C   0  0
   22.0450  -11.4890    0.0000 C   0  0
   22.0450  -10.6640    0.0000 C   0  0
   21.3310  -10.2510    0.0000 C   0  0
   21.3310   -9.4260    0.0000 C   0  0
   22.0450   -9.0140    0.0000 C   0  0
   22.0450   -8.1890    0.0000 C   0  0
   22.7600   -7.7760    0.0000 C   0  0
   23.4740   -8.1890    0.0000 C   0  0
   24.1890   -7.7760    0.0000 C   0  0
   24.9030   -8.1890    0.0000 C   0  0
   25.6180   -7.7760    0.0000 C   0  0
   26.3320   -8.1890    0.0000 C   0  0
   27.0470   -7.7760    0.0000 C   0  0
   27.7610   -8.1890    0.0000 C   0  0
   28.4760   -7.7760    0.0000 C   0  0
   28.4760   -6.9510    0.0000 O   0  0
   37.7640   -4.0640    0.0000 C   0  0
   38.4780   -4.4760    0.0000 C   0  0
   38.4780   -5.3010    0.0000 C   0  0
   39.1930   -5.7140    0.0000 C   0  0
   39.1930   -6.5390    0.0000 C   0  0
   39.9070   -6.9510    0.0000 C   0  0
   39.9070   -7.7760    0.0000 C   0  0
   39.1930   -8.1890    0.0000 C   0  0
   38.4780   -7.7760    0.0000 C   0  0
   37.7640   -8.1890    0.0000 C   0  0
   37.0490   -7.7760    0.0000 C   0  0
   36.3350   -8.1890    0.0000 C   0  0
   35.6200   -7.7760    0.0000 C   0  0
   34.9060   -8.1890    0.0000 C   0  0
   34.1910   -7.7760    0.0000 C   0  0
   33.4770   -8.1890    0.0000 C   0  0
   32.7620   -7.7760    0.0000 C   0  0
   32.0480   -8.1890    0.0000 C   0  0
   32.0480   -9.0140    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Source_Id>
HMDB10678

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17285

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   30.3110   -8.9710    0.0000 C   0  0
   30.3110   -8.1460    0.0000 C   0  0  1  0  0  0
   29.5960   -7.7340    0.0000 C   0  0
   31.0250   -9.3840    0.0000 O   0  0
   28.8820   -8.1460    0.0000 O   0  0
   31.0250   -7.7340    0.0000 O   0  0
   31.0250  -10.2090    0.0000 P   0  0
   30.2000  -10.2090    0.0000 O   0  0
   31.8500  -10.2090    0.0000 O   0  0
   31.0250  -11.0340    0.0000 O   0  0
   31.7400  -11.4460    0.0000 C   0  0
   31.7400  -12.2710    0.0000 C   0  0  2  0  0  0
   32.4540  -12.6840    0.0000 C   0  0
   32.4540  -13.5090    0.0000 O   0  0
   31.0250  -12.6840    0.0000 O   0  0
   23.8810  -11.8590    0.0000 C   0  0
   23.1660  -11.4460    0.0000 C   0  0
   22.4520  -11.8590    0.0000 C   0  0
   21.7370  -11.4460    0.0000 C   0  0
   21.7370  -10.6210    0.0000 C   0  0
   21.0230  -10.2090    0.0000 C   0  0
   21.0230   -9.3840    0.0000 C   0  0
   21.7370   -8.9710    0.0000 C   0  0
   21.7370   -8.1460    0.0000 C   0  0
   22.4520   -7.7340    0.0000 C   0  0
   23.1660   -8.1460    0.0000 C   0  0
   23.8810   -7.7340    0.0000 C   0  0
   24.5950   -8.1460    0.0000 C   0  0
   25.3100   -7.7340    0.0000 C   0  0
   26.0240   -8.1460    0.0000 C   0  0
   26.7380   -7.7340    0.0000 C   0  0
   27.4530   -8.1460    0.0000 C   0  0
   28.1680   -7.7340    0.0000 C   0  0
   28.1680   -6.9090    0.0000 O   0  0
   35.3120   -2.7840    0.0000 C   0  0
   36.0270   -3.1960    0.0000 C   0  0
   36.0270   -4.0210    0.0000 C   0  0
   36.7410   -4.4340    0.0000 C   0  0
   36.7410   -5.2590    0.0000 C   0  0
   37.4560   -5.6710    0.0000 C   0  0
   37.4560   -6.4960    0.0000 C   0  0
   38.1700   -6.9090    0.0000 C   0  0
   38.1700   -7.7340    0.0000 C   0  0
   37.4560   -8.1460    0.0000 C   0  0
   36.7410   -7.7340    0.0000 C   0  0
   36.0270   -8.1460    0.0000 C   0  0
   35.3120   -7.7340    0.0000 C   0  0
   34.5980   -8.1460    0.0000 C   0  0
   33.8830   -7.7340    0.0000 C   0  0
   33.1690   -8.1460    0.0000 C   0  0
   32.4540   -7.7340    0.0000 C   0  0
   31.7400   -8.1460    0.0000 C   0  0
   31.7400   -8.9710    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Source_Id>
HMDB10679

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17286

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   31.0870   -8.0840    0.0000 C   0  0
   31.0870   -7.2590    0.0000 C   0  0  1  0  0  0
   30.3730   -6.8460    0.0000 C   0  0
   31.8020   -8.4960    0.0000 O   0  0
   29.6580   -7.2590    0.0000 O   0  0
   31.8020   -6.8460    0.0000 O   0  0
   31.8020   -9.3210    0.0000 P   0  0
   30.9770   -9.3210    0.0000 O   0  0
   32.6270   -9.3210    0.0000 O   0  0
   31.8020  -10.1460    0.0000 O   0  0
   32.5160  -10.5590    0.0000 C   0  0
   32.5160  -11.3840    0.0000 C   0  0  2  0  0  0
   33.2300  -11.7960    0.0000 C   0  0
   33.2300  -12.6210    0.0000 O   0  0
   31.8020  -11.7960    0.0000 O   0  0
   24.6570  -10.9710    0.0000 C   0  0
   23.9420  -10.5590    0.0000 C   0  0
   23.2280  -10.9710    0.0000 C   0  0
   22.5140  -10.5590    0.0000 C   0  0
   22.5140   -9.7340    0.0000 C   0  0
   21.7990   -9.3210    0.0000 C   0  0
   21.7990   -8.4960    0.0000 C   0  0
   22.5140   -8.0840    0.0000 C   0  0
   22.5140   -7.2590    0.0000 C   0  0
   23.2280   -6.8460    0.0000 C   0  0
   23.9420   -7.2590    0.0000 C   0  0
   24.6570   -6.8460    0.0000 C   0  0
   25.3710   -7.2590    0.0000 C   0  0
   26.0860   -6.8460    0.0000 C   0  0
   26.8000   -7.2590    0.0000 C   0  0
   27.5150   -6.8460    0.0000 C   0  0
   28.2290   -7.2590    0.0000 C   0  0
   28.9440   -6.8460    0.0000 C   0  0
   28.9440   -6.0210    0.0000 O   0  0
   36.0880   -4.3710    0.0000 C   0  0
   36.8030   -4.7840    0.0000 C   0  0
   37.5170   -4.3710    0.0000 C   0  0
   38.2320   -4.7840    0.0000 C   0  0
   38.9460   -4.3710    0.0000 C   0  0
   39.6610   -4.7840    0.0000 C   0  0
   39.6610   -5.6090    0.0000 C   0  0
   38.9460   -6.0210    0.0000 C   0  0
   38.9460   -6.8460    0.0000 C   0  0
   38.2320   -7.2590    0.0000 C   0  0
   37.5170   -6.8460    0.0000 C   0  0
   36.8030   -7.2590    0.0000 C   0  0
   36.0880   -6.8460    0.0000 C   0  0
   35.3740   -7.2590    0.0000 C   0  0
   34.6600   -6.8460    0.0000 C   0  0
   33.9450   -7.2590    0.0000 C   0  0
   33.2300   -6.8460    0.0000 C   0  0
   32.5160   -7.2590    0.0000 C   0  0
   32.5160   -8.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10680

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17287

> <Molecular_Formula>
C42H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.494137

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   16.8850  -10.1560    0.0000 C   0  0
   16.1700  -10.5680    0.0000 C   0  0  1  0  0  0
   15.4560  -10.1560    0.0000 C   0  0
   17.5990  -10.5680    0.0000 O   0  0
   14.7410  -10.5680    0.0000 O   0  0
   16.1700  -11.3930    0.0000 O   0  0
   18.3140  -10.1560    0.0000 P   0  0
   18.7260  -10.8700    0.0000 O   0  0
   17.9010   -9.4410    0.0000 O   0  0
   19.0280   -9.7430    0.0000 O   0  0
   19.7420  -10.1560    0.0000 C   0  0
   20.4570   -9.7430    0.0000 C   0  0  2  0  0  0
   21.1710  -10.1560    0.0000 C   0  0
   21.8860   -9.7430    0.0000 O   0  0
   20.4570   -8.9180    0.0000 O   0  0
    9.7400  -14.2810    0.0000 C   0  0
    9.0250  -13.8680    0.0000 C   0  0
    8.3110  -14.2810    0.0000 C   0  0
    7.5960  -13.8680    0.0000 C   0  0
    7.5960  -13.0430    0.0000 C   0  0
    6.8820  -12.6310    0.0000 C   0  0
    6.8820  -11.8060    0.0000 C   0  0
    7.5960  -11.3930    0.0000 C   0  0
    7.5960  -10.5680    0.0000 C   0  0
    8.3110  -10.1560    0.0000 C   0  0
    9.0250  -10.5680    0.0000 C   0  0
    9.7400  -10.1560    0.0000 C   0  0
   10.4540  -10.5680    0.0000 C   0  0
   11.1690  -10.1560    0.0000 C   0  0
   11.8830  -10.5680    0.0000 C   0  0
   12.5980  -10.1560    0.0000 C   0  0
   13.3120  -10.5680    0.0000 C   0  0
   14.0270  -10.1560    0.0000 C   0  0
   14.0270   -9.3310    0.0000 O   0  0
   18.3140  -12.6310    0.0000 C   0  0
   19.0280  -13.0430    0.0000 C   0  0
   19.7420  -12.6310    0.0000 C   0  0
   20.4570  -13.0430    0.0000 C   0  0
   21.1710  -12.6310    0.0000 C   0  0
   21.8860  -13.0430    0.0000 C   0  0
   21.8860  -13.8680    0.0000 C   0  0
   21.1710  -14.2810    0.0000 C   0  0
   21.1710  -15.1060    0.0000 C   0  0
   20.4570  -15.5180    0.0000 C   0  0
   19.7420  -15.1060    0.0000 C   0  0
   19.0280  -15.5180    0.0000 C   0  0
   18.3140  -15.1060    0.0000 C   0  0
   18.3140  -14.2810    0.0000 C   0  0
   17.5990  -13.8680    0.0000 C   0  0
   17.5990  -13.0430    0.0000 C   0  0
   16.8850  -12.6310    0.0000 C   0  0
   16.8850  -11.8060    0.0000 C   0  0
   17.5990  -11.3930    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Source_Id>
HMDB10681

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17288

> <Molecular_Formula>
C42H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.478487

$$$$

  SciTegic01210910592D

 53 52  0  0  1  0            999 V2000
   28.9660   -8.6650    0.0000 C   0  0
   28.9660   -7.8400    0.0000 C   0  0  1  0  0  0
   28.2510   -7.4270    0.0000 C   0  0
   29.6800   -9.0770    0.0000 O   0  0
   27.5370   -7.8400    0.0000 O   0  0
   29.6800   -7.4270    0.0000 O   0  0
   29.6800   -9.9020    0.0000 P   0  0
   28.8550   -9.9020    0.0000 O   0  0
   30.5050   -9.9020    0.0000 O   0  0
   29.6800  -10.7270    0.0000 O   0  0
   30.3950  -11.1400    0.0000 C   0  0
   30.3950  -11.9650    0.0000 C   0  0  2  0  0  0
   31.1090  -12.3770    0.0000 C   0  0
   31.1090  -13.2020    0.0000 O   0  0
   29.6800  -12.3770    0.0000 O   0  0
   22.5360  -11.5520    0.0000 C   0  0
   21.8210  -11.1400    0.0000 C   0  0
   21.1060  -11.5520    0.0000 C   0  0
   20.3920  -11.1400    0.0000 C   0  0
   20.3920  -10.3150    0.0000 C   0  0
   19.6780   -9.9020    0.0000 C   0  0
   19.6780   -9.0770    0.0000 C   0  0
   20.3920   -8.6650    0.0000 C   0  0
   20.3920   -7.8400    0.0000 C   0  0
   21.1060   -7.4270    0.0000 C   0  0
   21.8210   -7.8400    0.0000 C   0  0
   22.5360   -7.4270    0.0000 C   0  0
   23.2500   -7.8400    0.0000 C   0  0
   23.9640   -7.4270    0.0000 C   0  0
   24.6790   -7.8400    0.0000 C   0  0
   25.3930   -7.4270    0.0000 C   0  0
   26.1080   -7.8400    0.0000 C   0  0
   26.8220   -7.4270    0.0000 C   0  0
   26.8220   -6.6020    0.0000 O   0  0
   34.6820   -3.7150    0.0000 C   0  0
   35.3960   -4.1270    0.0000 C   0  0
   36.1100   -3.7150    0.0000 C   0  0
   36.8250   -4.1270    0.0000 C   0  0
   36.8250   -4.9520    0.0000 C   0  0
   37.5390   -5.3650    0.0000 C   0  0
   37.5390   -6.1900    0.0000 C   0  0
   36.8250   -6.6020    0.0000 C   0  0
   36.8250   -7.4270    0.0000 C   0  0
   36.1100   -7.8400    0.0000 C   0  0
   35.3960   -7.4270    0.0000 C   0  0
   34.6820   -7.8400    0.0000 C   0  0
   33.9670   -7.4270    0.0000 C   0  0
   33.2520   -7.8400    0.0000 C   0  0
   32.5380   -7.4270    0.0000 C   0  0
   31.8240   -7.8400    0.0000 C   0  0
   31.1090   -7.4270    0.0000 C   0  0
   30.3950   -7.8400    0.0000 C   0  0
   30.3950   -8.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 52  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Source_Id>
HMDB10682

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17289

> <Molecular_Formula>
C42H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.478487

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.1070   -9.7050    0.0000 C   0  0
   16.3920  -10.1180    0.0000 C   0  0  1  0  0  0
   15.6780   -9.7050    0.0000 C   0  0
   17.8210  -10.1180    0.0000 O   0  0
   14.9630  -10.1180    0.0000 O   0  0
   16.3920  -10.9430    0.0000 O   0  0
   18.5360   -9.7050    0.0000 P   0  0
   18.9480  -10.4200    0.0000 O   0  0
   18.1230   -8.9910    0.0000 O   0  0
   19.2500   -9.2930    0.0000 O   0  0
   19.9650   -9.7050    0.0000 C   0  0
   20.6790   -9.2930    0.0000 C   0  0  2  0  0  0
   21.3940   -9.7050    0.0000 C   0  0
   22.1080   -9.2930    0.0000 O   0  0
   20.6790   -8.4680    0.0000 O   0  0
    9.9620  -13.8300    0.0000 C   0  0
    9.2480  -13.4180    0.0000 C   0  0
    8.5330  -13.8300    0.0000 C   0  0
    7.8190  -13.4180    0.0000 C   0  0
    7.8190  -12.5930    0.0000 C   0  0
    7.1040  -12.1800    0.0000 C   0  0
    7.1040  -11.3550    0.0000 C   0  0
    7.8190  -10.9430    0.0000 C   0  0
    7.8190  -10.1180    0.0000 C   0  0
    8.5330   -9.7050    0.0000 C   0  0
    9.2480  -10.1180    0.0000 C   0  0
    9.9620   -9.7050    0.0000 C   0  0
   10.6760  -10.1180    0.0000 C   0  0
   11.3910   -9.7050    0.0000 C   0  0
   12.1050  -10.1180    0.0000 C   0  0
   12.8200   -9.7050    0.0000 C   0  0
   13.5340  -10.1180    0.0000 C   0  0
   14.2490   -9.7050    0.0000 C   0  0
   14.2490   -8.8800    0.0000 O   0  0
   22.8220  -14.6550    0.0000 C   0  0
   22.1080  -15.0680    0.0000 C   0  0
   21.3940  -14.6550    0.0000 C   0  0
   20.6790  -15.0680    0.0000 C   0  0
   19.9650  -14.6550    0.0000 C   0  0
   19.2500  -15.0680    0.0000 C   0  0
   18.5360  -14.6550    0.0000 C   0  0
   17.8210  -15.0680    0.0000 C   0  0
   17.8210  -15.8930    0.0000 C   0  0
   17.1070  -16.3050    0.0000 C   0  0
   16.3920  -15.8930    0.0000 C   0  0
   15.6780  -16.3050    0.0000 C   0  0
   14.9630  -15.8930    0.0000 C   0  0
   14.9630  -15.0680    0.0000 C   0  0
   14.2490  -14.6550    0.0000 C   0  0
   14.2490  -13.8300    0.0000 C   0  0
   14.9630  -13.4180    0.0000 C   0  0
   14.9630  -12.5930    0.0000 C   0  0
   15.6780  -12.1800    0.0000 C   0  0
   15.6780  -11.3550    0.0000 C   0  0
   14.9630  -10.9430    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Source_Id>
HMDB10683

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17290

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   29.2650  -10.2650    0.0000 C   0  0
   29.2650  -11.0900    0.0000 C   0  0  1  0  0  0
   28.5510  -11.5020    0.0000 C   0  0
   28.5510   -9.8520    0.0000 O   0  0
   27.8360  -11.0900    0.0000 O   0  0
   29.9800  -11.5020    0.0000 O   0  0
   28.5510   -9.0270    0.0000 P   0  0
   29.3760   -9.0270    0.0000 O   0  0
   27.7260   -9.0270    0.0000 O   0  0
   28.5510   -8.2020    0.0000 O   0  0
   27.8360   -7.7900    0.0000 C   0  0
   27.8360   -6.9650    0.0000 C   0  0  2  0  0  0
   27.1220   -6.5520    0.0000 C   0  0
   27.1220   -5.7270    0.0000 O   0  0
   28.5510   -6.5520    0.0000 O   0  0
   25.6930  -12.3270    0.0000 C   0  0
   24.9780  -12.7400    0.0000 C   0  0
   24.9780  -13.5650    0.0000 C   0  0
   24.2640  -13.9770    0.0000 C   0  0
   23.5490  -13.5650    0.0000 C   0  0
   22.8350  -13.9770    0.0000 C   0  0
   22.1200  -13.5650    0.0000 C   0  0
   22.1200  -12.7400    0.0000 C   0  0
   21.4060  -12.3270    0.0000 C   0  0
   21.4060  -11.5020    0.0000 C   0  0
   22.1200  -11.0900    0.0000 C   0  0
   22.8350  -11.5020    0.0000 C   0  0
   23.5490  -11.0900    0.0000 C   0  0
   24.2640  -11.5020    0.0000 C   0  0
   24.9780  -11.0900    0.0000 C   0  0
   25.6930  -11.5020    0.0000 C   0  0
   26.4070  -11.0900    0.0000 C   0  0
   27.1220  -11.5020    0.0000 C   0  0
   27.1220  -12.3270    0.0000 O   0  0
   33.5520  -10.2650    0.0000 C   0  0
   34.2660   -9.8520    0.0000 C   0  0
   34.2660   -9.0270    0.0000 C   0  0
   34.9810   -8.6150    0.0000 C   0  0
   34.9810   -7.7900    0.0000 C   0  0
   35.6950   -7.3770    0.0000 C   0  0
   36.4100   -7.7900    0.0000 C   0  0
   36.4100   -8.6150    0.0000 C   0  0
   37.1240   -9.0270    0.0000 C   0  0
   37.1240   -9.8520    0.0000 C   0  0
   36.4100  -10.2650    0.0000 C   0  0
   36.4100  -11.0900    0.0000 C   0  0
   35.6950  -11.5020    0.0000 C   0  0
   34.9810  -11.0900    0.0000 C   0  0
   34.2660  -11.5020    0.0000 C   0  0
   33.5520  -11.0900    0.0000 C   0  0
   32.8380  -11.5020    0.0000 C   0  0
   32.1230  -11.0900    0.0000 C   0  0
   31.4080  -11.5020    0.0000 C   0  0
   30.6940  -11.0900    0.0000 C   0  0
   30.6940  -10.2650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Source_Id>
HMDB10684

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17291

> <Molecular_Formula>
C44H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.509787

$$$$

  SciTegic01210910592D

 55 54  0  0  1  0            999 V2000
   17.7860  -11.1500    0.0000 C   0  0
   17.0720  -11.5630    0.0000 C   0  0  1  0  0  0
   16.3580  -11.1500    0.0000 C   0  0
   18.5010  -11.5630    0.0000 O   0  0
   15.6430  -11.5630    0.0000 O   0  0
   17.0720  -12.3880    0.0000 O   0  0
   19.2150  -11.1500    0.0000 P   0  0
   19.6280  -11.8650    0.0000 O   0  0
   18.8030  -10.4360    0.0000 O   0  0
   19.9300  -10.7380    0.0000 O   0  0
   20.6440  -11.1500    0.0000 C   0  0
   21.3590  -10.7380    0.0000 C   0  0  2  0  0  0
   22.0730  -11.1500    0.0000 C   0  0
   22.7880  -10.7380    0.0000 O   0  0
   21.3590   -9.9130    0.0000 O   0  0
   10.6420  -15.2750    0.0000 C   0  0
    9.9270  -14.8630    0.0000 C   0  0
    9.2130  -15.2750    0.0000 C   0  0
    8.4980  -14.8630    0.0000 C   0  0
    8.4980  -14.0380    0.0000 C   0  0
    7.7840  -13.6250    0.0000 C   0  0
    7.7840  -12.8000    0.0000 C   0  0
    8.4980  -12.3880    0.0000 C   0  0
    8.4980  -11.5630    0.0000 C   0  0
    9.2130  -11.1500    0.0000 C   0  0
    9.9270  -11.5630    0.0000 C   0  0
   10.6420  -11.1500    0.0000 C   0  0
   11.3560  -11.5630    0.0000 C   0  0
   12.0710  -11.1500    0.0000 C   0  0
   12.7850  -11.5630    0.0000 C   0  0
   13.5000  -11.1500    0.0000 C   0  0
   14.2140  -11.5630    0.0000 C   0  0
   14.9280  -11.1500    0.0000 C   0  0
   14.9280  -10.3250    0.0000 O   0  0
   16.3580  -16.1000    0.0000 C   0  0
   16.3580  -15.2750    0.0000 C   0  0
   17.0720  -14.8630    0.0000 C   0  0
   17.7860  -15.2750    0.0000 C   0  0
   18.5010  -14.8630    0.0000 C   0  0
   19.2150  -15.2750    0.0000 C   0  0
   19.2150  -16.1000    0.0000 C   0  0
   18.5010  -16.5130    0.0000 C   0  0
   18.5010  -17.3380    0.0000 C   0  0
   17.7860  -17.7500    0.0000 C   0  0
   17.0720  -17.3380    0.0000 C   0  0
   16.3580  -17.7500    0.0000 C   0  0
   15.6430  -17.3380    0.0000 C   0  0
   15.6430  -16.5130    0.0000 C   0  0
   14.9280  -16.1000    0.0000 C   0  0
   14.9280  -15.2750    0.0000 C   0  0
   15.6430  -14.8630    0.0000 C   0  0
   15.6430  -14.0380    0.0000 C   0  0
   16.3580  -13.6250    0.0000 C   0  0
   16.3580  -12.8000    0.0000 C   0  0
   15.6430  -12.3880    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 54  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Source_Id>
HMDB10685

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17292

> <Molecular_Formula>
C44H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.494137

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   28.4480   -9.0750    0.0000 C   0  0
   28.4480   -8.2500    0.0000 C   0  0  1  0  0  0
   27.7340   -7.8380    0.0000 C   0  0
   29.1630   -9.4880    0.0000 O   0  0
   27.0190   -8.2500    0.0000 O   0  0
   29.1630   -7.8380    0.0000 O   0  0
   29.1630  -10.3130    0.0000 P   0  0
   28.3380  -10.3130    0.0000 O   0  0
   29.9880  -10.3130    0.0000 O   0  0
   29.1630  -11.1380    0.0000 O   0  0
   29.8770  -11.5500    0.0000 C   0  0
   29.8770  -12.3750    0.0000 C   0  0  2  0  0  0
   30.5920  -12.7880    0.0000 C   0  0
   30.5920  -13.6130    0.0000 O   0  0
   29.1630  -12.7880    0.0000 O   0  0
   22.0180  -11.9630    0.0000 C   0  0
   21.3040  -11.5500    0.0000 C   0  0
   20.5890  -11.9630    0.0000 C   0  0
   19.8750  -11.5500    0.0000 C   0  0
   19.8750  -10.7250    0.0000 C   0  0
   19.1600  -10.3130    0.0000 C   0  0
   19.1600   -9.4880    0.0000 C   0  0
   19.8750   -9.0750    0.0000 C   0  0
   19.8750   -8.2500    0.0000 C   0  0
   20.5890   -7.8380    0.0000 C   0  0
   21.3040   -8.2500    0.0000 C   0  0
   22.0180   -7.8380    0.0000 C   0  0
   22.7320   -8.2500    0.0000 C   0  0
   23.4470   -7.8380    0.0000 C   0  0
   24.1610   -8.2500    0.0000 C   0  0
   24.8760   -7.8380    0.0000 C   0  0
   25.5900   -8.2500    0.0000 C   0  0
   26.3050   -7.8380    0.0000 C   0  0
   26.3050   -7.0130    0.0000 O   0  0
   34.1640   -6.6000    0.0000 C   0  0
   33.4500   -7.0130    0.0000 C   0  0
   32.7350   -6.6000    0.0000 C   0  0
   32.7350   -5.7750    0.0000 C   0  0
   32.0210   -5.3630    0.0000 C   0  0
   32.0210   -4.5380    0.0000 C   0  0
   32.7350   -4.1250    0.0000 C   0  0
   33.4500   -4.5380    0.0000 C   0  0
   34.1640   -4.1250    0.0000 C   0  0
   34.8780   -4.5380    0.0000 C   0  0
   34.8780   -5.3630    0.0000 C   0  0
   35.5930   -5.7750    0.0000 C   0  0
   35.5930   -6.6000    0.0000 C   0  0
   34.8780   -7.0130    0.0000 C   0  0
   34.8780   -7.8380    0.0000 C   0  0
   34.1640   -8.2500    0.0000 C   0  0
   33.4500   -7.8380    0.0000 C   0  0
   32.7350   -8.2500    0.0000 C   0  0
   32.0210   -7.8380    0.0000 C   0  0
   31.3060   -8.2500    0.0000 C   0  0
   30.5920   -7.8380    0.0000 C   0  0
   29.8770   -8.2500    0.0000 C   0  0
   29.8770   -9.0750    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10686

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17293

> <Molecular_Formula>
C46H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.525437

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.7570   -8.9630    0.0000 C   0  0
   15.0430   -9.3750    0.0000 C   0  0  1  0  0  0
   14.3280   -8.9630    0.0000 C   0  0
   16.4720   -9.3750    0.0000 O   0  0
   13.6140   -9.3750    0.0000 O   0  0
   15.0430  -10.2000    0.0000 O   0  0
   17.1860   -8.9630    0.0000 P   0  0
   17.5990   -9.6770    0.0000 O   0  0
   16.7740   -8.2480    0.0000 O   0  0
   17.9010   -8.5500    0.0000 O   0  0
   18.6150   -8.9630    0.0000 C   0  0
   19.3300   -8.5500    0.0000 C   0  0  2  0  0  0
   20.0440   -8.9630    0.0000 C   0  0
   20.7590   -8.5500    0.0000 O   0  0
   19.3300   -7.7250    0.0000 O   0  0
    8.6130  -13.0880    0.0000 C   0  0
    7.8980  -12.6750    0.0000 C   0  0
    7.1840  -13.0880    0.0000 C   0  0
    6.4690  -12.6750    0.0000 C   0  0
    6.4690  -11.8500    0.0000 C   0  0
    5.7550  -11.4380    0.0000 C   0  0
    5.7550  -10.6130    0.0000 C   0  0
    6.4690  -10.2000    0.0000 C   0  0
    6.4690   -9.3750    0.0000 C   0  0
    7.1840   -8.9630    0.0000 C   0  0
    7.8980   -9.3750    0.0000 C   0  0
    8.6130   -8.9630    0.0000 C   0  0
    9.3270   -9.3750    0.0000 C   0  0
   10.0420   -8.9630    0.0000 C   0  0
   10.7560   -9.3750    0.0000 C   0  0
   11.4700   -8.9630    0.0000 C   0  0
   12.1850   -9.3750    0.0000 C   0  0
   12.8990   -8.9630    0.0000 C   0  0
   12.8990   -8.1380    0.0000 O   0  0
   19.3300  -15.1500    0.0000 C   0  0
   18.6150  -15.5630    0.0000 C   0  0
   18.6150  -16.3880    0.0000 C   0  0
   17.9010  -16.8000    0.0000 C   0  0
   17.9010  -17.6250    0.0000 C   0  0
   17.1860  -18.0380    0.0000 C   0  0
   16.4720  -17.6250    0.0000 C   0  0
   16.4720  -16.8000    0.0000 C   0  0
   15.7570  -16.3880    0.0000 C   0  0
   15.7570  -15.5630    0.0000 C   0  0
   16.4720  -15.1500    0.0000 C   0  0
   16.4720  -14.3250    0.0000 C   0  0
   17.1860  -13.9130    0.0000 C   0  0
   17.9010  -14.3250    0.0000 C   0  0
   18.6150  -13.9130    0.0000 C   0  0
   18.6150  -13.0880    0.0000 C   0  0
   17.9010  -12.6750    0.0000 C   0  0
   17.1860  -13.0880    0.0000 C   0  0
   16.4720  -12.6750    0.0000 C   0  0
   16.4720  -11.8500    0.0000 C   0  0
   15.7570  -11.4380    0.0000 C   0  0
   15.7570  -10.6130    0.0000 C   0  0
   16.4720  -10.2000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Source_Id>
HMDB10687

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
17294

> <Molecular_Formula>
C46H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.509787

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   27.1070   -7.6580    0.0000 C   0  0
   27.1070   -6.8330    0.0000 C   0  0  1  0  0  0
   26.3930   -6.4200    0.0000 C   0  0
   27.8220   -8.0700    0.0000 O   0  0
   25.6780   -6.8330    0.0000 O   0  0
   27.8220   -6.4200    0.0000 O   0  0
   27.8220   -8.8950    0.0000 P   0  0
   26.9970   -8.8950    0.0000 O   0  0
   28.6470   -8.8950    0.0000 O   0  0
   27.8220   -9.7200    0.0000 O   0  0
   28.5360  -10.1330    0.0000 C   0  0
   28.5360  -10.9580    0.0000 C   0  0  2  0  0  0
   29.2510  -11.3700    0.0000 C   0  0
   29.2510  -12.1950    0.0000 O   0  0
   27.8220  -11.3700    0.0000 O   0  0
   20.6770  -10.5450    0.0000 C   0  0
   19.9620  -10.1330    0.0000 C   0  0
   19.2480  -10.5450    0.0000 C   0  0
   18.5340  -10.1330    0.0000 C   0  0
   18.5340   -9.3080    0.0000 C   0  0
   17.8190   -8.8950    0.0000 C   0  0
   17.8190   -8.0700    0.0000 C   0  0
   18.5340   -7.6580    0.0000 C   0  0
   18.5340   -6.8330    0.0000 C   0  0
   19.2480   -6.4200    0.0000 C   0  0
   19.9620   -6.8330    0.0000 C   0  0
   20.6770   -6.4200    0.0000 C   0  0
   21.3910   -6.8330    0.0000 C   0  0
   22.1060   -6.4200    0.0000 C   0  0
   22.8200   -6.8330    0.0000 C   0  0
   23.5350   -6.4200    0.0000 C   0  0
   24.2490   -6.8330    0.0000 C   0  0
   24.9640   -6.4200    0.0000 C   0  0
   24.9640   -5.5950    0.0000 O   0  0
   31.3940   -5.1830    0.0000 C   0  0
   30.6800   -5.5950    0.0000 C   0  0
   29.9650   -5.1830    0.0000 C   0  0
   29.9650   -4.3580    0.0000 C   0  0
   30.6800   -3.9450    0.0000 C   0  0
   30.6800   -3.1200    0.0000 C   0  0
   31.3940   -2.7080    0.0000 C   0  0
   32.1080   -3.1200    0.0000 C   0  0
   32.8230   -2.7080    0.0000 C   0  0
   33.5370   -3.1200    0.0000 C   0  0
   33.5370   -3.9450    0.0000 C   0  0
   34.2520   -4.3580    0.0000 C   0  0
   34.2520   -5.1830    0.0000 C   0  0
   33.5370   -5.5950    0.0000 C   0  0
   33.5370   -6.4200    0.0000 C   0  0
   32.8230   -6.8330    0.0000 C   0  0
   32.1080   -6.4200    0.0000 C   0  0
   31.3940   -6.8330    0.0000 C   0  0
   30.6800   -6.4200    0.0000 C   0  0
   29.9650   -6.8330    0.0000 C   0  0
   29.2510   -6.4200    0.0000 C   0  0
   28.5360   -6.8330    0.0000 C   0  0
   28.5360   -7.6580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  6
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10688

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17295

> <Molecular_Formula>
C46H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.509787

$$$$

  SciTegic01210910592D

 57 56  0  0  1  0            999 V2000
   15.0640  -10.9010    0.0000 C   0  0
   14.3500  -11.3140    0.0000 C   0  0  1  0  0  0
   13.6360  -10.9010    0.0000 C   0  0
   15.7790  -11.3140    0.0000 O   0  0
   12.9210  -11.3140    0.0000 O   0  0
   14.3500  -12.1380    0.0000 O   0  0
   16.4930  -10.9010    0.0000 P   0  0
   16.9060  -11.6160    0.0000 O   0  0
   16.0810  -10.1870    0.0000 O   0  0
   17.2080  -10.4880    0.0000 O   0  0
   17.9220  -10.9010    0.0000 C   0  0
   18.6370  -10.4880    0.0000 C   0  0  2  0  0  0
   19.3510  -10.9010    0.0000 C   0  0
   20.0660  -10.4880    0.0000 O   0  0
   18.6370   -9.6640    0.0000 O   0  0
    7.9200  -15.0260    0.0000 C   0  0
    7.2050  -14.6140    0.0000 C   0  0
    6.4910  -15.0260    0.0000 C   0  0
    5.7760  -14.6140    0.0000 C   0  0
    5.7760  -13.7880    0.0000 C   0  0
    5.0620  -13.3760    0.0000 C   0  0
    5.0620  -12.5510    0.0000 C   0  0
    5.7760  -12.1380    0.0000 C   0  0
    5.7760  -11.3140    0.0000 C   0  0
    6.4910  -10.9010    0.0000 C   0  0
    7.2050  -11.3140    0.0000 C   0  0
    7.9200  -10.9010    0.0000 C   0  0
    8.6340  -11.3140    0.0000 C   0  0
    9.3490  -10.9010    0.0000 C   0  0
   10.0630  -11.3140    0.0000 C   0  0
   10.7780  -10.9010    0.0000 C   0  0
   11.4920  -11.3140    0.0000 C   0  0
   12.2070  -10.9010    0.0000 C   0  0
   12.2070  -10.0760    0.0000 O   0  0
   19.3510  -18.3260    0.0000 C   0  0
   18.6370  -18.7380    0.0000 C   0  0
   18.6370  -19.5640    0.0000 C   0  0
   17.9220  -19.9760    0.0000 C   0  0
   17.2080  -19.5640    0.0000 C   0  0
   16.4930  -19.9760    0.0000 C   0  0
   15.7790  -19.5640    0.0000 C   0  0
   15.7790  -18.7380    0.0000 C   0  0
   15.0640  -18.3260    0.0000 C   0  0
   15.0640  -17.5010    0.0000 C   0  0
   15.7790  -17.0880    0.0000 C   0  0
   15.7790  -16.2640    0.0000 C   0  0
   16.4930  -15.8510    0.0000 C   0  0
   17.2080  -16.2640    0.0000 C   0  0
   17.9220  -15.8510    0.0000 C   0  0
   17.9220  -15.0260    0.0000 C   0  0
   17.2080  -14.6140    0.0000 C   0  0
   16.4930  -15.0260    0.0000 C   0  0
   15.7790  -14.6140    0.0000 C   0  0
   15.7790  -13.7880    0.0000 C   0  0
   15.0640  -13.3760    0.0000 C   0  0
   15.0640  -12.5510    0.0000 C   0  0
   15.7790  -12.1380    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 56  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Synonyms>
PG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Source_Id>
HMDB10689

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
PG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
17296

> <Molecular_Formula>
C46H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.494137

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   18.8580  -10.9100    0.0000 C   0  0
   18.1430  -10.4970    0.0000 C   0  0  1  0  0  0
   17.4290  -10.9100    0.0000 C   0  0
   19.5720  -10.4970    0.0000 O   0  0
   16.7140  -10.4970    0.0000 O   0  0
   18.1430   -9.6720    0.0000 O   0  0
   14.5710  -10.9100    0.0000 C   0  0
   13.8570  -11.3220    0.0000 C   0  0  1  0  0  0
   13.1420  -10.9100    0.0000 C   0  0
   15.2860  -11.3220    0.0000 O   0  0
   12.4280  -11.3220    0.0000 O   0  0
   13.8570  -12.1470    0.0000 O   0  0
   16.0000  -10.9100    0.0000 P   0  0
   16.4120  -11.6240    0.0000 O   0  0
   15.5880  -10.1950    0.0000 O   0  0
   21.7160  -10.9100    0.0000 C   0  0
   22.4300  -11.3220    0.0000 C   0  0  1  0  0  0
   23.1450  -10.9100    0.0000 C   0  0
   21.0010  -11.3220    0.0000 O   0  0
   23.8590  -11.3220    0.0000 O   0  0
   22.4300  -12.1470    0.0000 O   0  0
   20.2870  -10.9100    0.0000 P   0  0
   20.6990  -10.1950    0.0000 O   0  0
   19.8740  -11.6240    0.0000 O   0  0
   22.4300  -19.5720    0.0000 C   0  0
   21.7160  -19.9840    0.0000 C   0  0
   21.0010  -19.5720    0.0000 C   0  0
   20.2870  -19.9840    0.0000 C   0  0
   19.5720  -19.5720    0.0000 C   0  0
   18.8580  -19.9840    0.0000 C   0  0
   18.1430  -19.5720    0.0000 C   0  0
   18.1430  -18.7470    0.0000 C   0  0
   18.8580  -18.3340    0.0000 C   0  0
   18.8580  -17.5100    0.0000 C   0  0
   19.5720  -17.0970    0.0000 C   0  0
   19.5720  -16.2720    0.0000 C   0  0
   20.2870  -15.8600    0.0000 C   0  0
   20.2870  -15.0340    0.0000 C   0  0
   21.0010  -14.6220    0.0000 C   0  0
   21.0010  -13.7970    0.0000 C   0  0
   21.7160  -13.3840    0.0000 C   0  0
   21.7160  -12.5600    0.0000 C   0  0
   21.0010  -12.1470    0.0000 O   0  0
   27.4320  -10.0840    0.0000 C   0  0
   28.1460   -9.6720    0.0000 C   0  0
   28.8600  -10.0840    0.0000 C   0  0
   29.5750   -9.6720    0.0000 C   0  0
   30.2890  -10.0840    0.0000 C   0  0
   31.0040   -9.6720    0.0000 C   0  0
   31.7180  -10.0840    0.0000 C   0  0
   31.7180  -10.9100    0.0000 C   0  0
   31.0040  -11.3220    0.0000 C   0  0
   30.2890  -10.9100    0.0000 C   0  0
   29.5750  -11.3220    0.0000 C   0  0
   28.8600  -10.9100    0.0000 C   0  0
   28.1460  -11.3220    0.0000 C   0  0
   27.4320  -10.9100    0.0000 C   0  0
   26.7170  -11.3220    0.0000 C   0  0
   26.0030  -10.9100    0.0000 C   0  0
   25.2880  -11.3220    0.0000 C   0  0
   24.5740  -10.9100    0.0000 C   0  0
   24.5740  -10.0840    0.0000 O   0  0
   13.8570  -19.5720    0.0000 C   0  0
   13.1420  -19.9840    0.0000 C   0  0
   12.4280  -19.5720    0.0000 C   0  0
   11.7130  -19.9840    0.0000 C   0  0
   10.9990  -19.5720    0.0000 C   0  0
   10.2840  -19.9840    0.0000 C   0  0
    9.5700  -19.5720    0.0000 C   0  0
    9.5700  -18.7470    0.0000 C   0  0
   10.2840  -18.3340    0.0000 C   0  0
   10.2840  -17.5100    0.0000 C   0  0
   10.9990  -17.0970    0.0000 C   0  0
   10.9990  -16.2720    0.0000 C   0  0
   11.7130  -15.8600    0.0000 C   0  0
   11.7130  -15.0340    0.0000 C   0  0
   12.4280  -14.6220    0.0000 C   0  0
   12.4280  -13.7970    0.0000 C   0  0
   13.1420  -13.3840    0.0000 C   0  0
   13.1420  -12.5600    0.0000 C   0  0
   12.4280  -12.1470    0.0000 O   0  0
    5.9970  -15.0340    0.0000 C   0  0
    5.2830  -14.6220    0.0000 C   0  0
    5.2830  -13.7970    0.0000 C   0  0
    4.5680  -13.3840    0.0000 C   0  0
    4.5680  -12.5600    0.0000 C   0  0
    3.8540  -12.1470    0.0000 C   0  0
    3.8540  -11.3220    0.0000 C   0  0
    4.5680  -10.9100    0.0000 C   0  0
    5.2830  -11.3220    0.0000 C   0  0
    5.9970  -10.9100    0.0000 C   0  0
    6.7120  -11.3220    0.0000 C   0  0
    7.4260  -10.9100    0.0000 C   0  0
    8.1410  -11.3220    0.0000 C   0  0
    8.8550  -10.9100    0.0000 C   0  0
    9.5700  -11.3220    0.0000 C   0  0
   10.2840  -10.9100    0.0000 C   0  0
   10.9990  -11.3220    0.0000 C   0  0
   11.7130  -10.9100    0.0000 C   0  0
   11.7130  -10.0840    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 99  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:1(11Z))

> <Source_Id>
HMDB10690

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:1(11Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
17297

> <Molecular_Formula>
C81H150O17P2

> <H_Count>
150

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1457.034829

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.1950   -0.5720    0.0000 C   0  0
   40.4800   -0.9850    0.0000 C   0  0  2  0  0  0
   39.7660   -0.5720    0.0000 C   0  0
   41.9090   -0.9850    0.0000 O   0  0
   39.0510   -0.9850    0.0000 O   0  0
   40.4800   -1.8100    0.0000 O   0  0
   36.9080   -0.5720    0.0000 C   0  0
   36.1930   -0.1600    0.0000 C   0  0  1  0  0  0
   35.4790   -0.5720    0.0000 C   0  0
   37.6220   -0.1600    0.0000 O   0  0
   34.7640   -0.1600    0.0000 O   0  0
   36.1930    0.6650    0.0000 O   0  0
   38.3370   -0.5720    0.0000 P   0  0
   37.9240   -1.2870    0.0000 O   0  0
   38.7490    0.1420    0.0000 O   0  0
   44.0530   -0.5720    0.0000 C   0  0
   44.7670   -0.1600    0.0000 C   0  0  1  0  0  0
   45.4820   -0.5720    0.0000 C   0  0
   43.3380   -0.1600    0.0000 O   0  0
   46.1960   -0.1600    0.0000 O   0  0
   44.7670    0.6650    0.0000 O   0  0
   42.6240   -0.5720    0.0000 P   0  0
   42.2110    0.1420    0.0000 O   0  0
   43.0360   -1.2870    0.0000 O   0  0
   42.6240    6.8520    0.0000 C   0  0
   43.3380    7.2650    0.0000 C   0  0
   44.0530    6.8520    0.0000 C   0  0
   44.7670    7.2650    0.0000 C   0  0
   45.4820    6.8520    0.0000 C   0  0
   46.1960    7.2650    0.0000 C   0  0
   46.9100    6.8520    0.0000 C   0  0
   47.6250    7.2650    0.0000 C   0  0
   48.3390    6.8520    0.0000 C   0  0
   48.3390    6.0280    0.0000 C   0  0
   47.6250    5.6150    0.0000 C   0  0
   47.6250    4.7900    0.0000 C   0  0
   46.9100    4.3780    0.0000 C   0  0
   46.9100    3.5520    0.0000 C   0  0
   46.1960    3.1400    0.0000 C   0  0
   46.1960    2.3150    0.0000 C   0  0
   45.4820    1.9020    0.0000 C   0  0
   45.4820    1.0780    0.0000 C   0  0
   46.1960    0.6650    0.0000 O   0  0
   33.3360   -2.6350    0.0000 C   0  0
   33.3360   -1.8100    0.0000 C   0  0
   32.6210   -1.3980    0.0000 C   0  0
   31.9070   -1.8100    0.0000 C   0  0
   31.1920   -1.3980    0.0000 C   0  0
   30.4780   -1.8100    0.0000 C   0  0
   29.7630   -1.3980    0.0000 C   0  0
   29.0490   -1.8100    0.0000 C   0  0
   28.3340   -1.3980    0.0000 C   0  0
   28.3340   -0.5720    0.0000 C   0  0
   29.0490   -0.1600    0.0000 C   0  0
   29.7630   -0.5720    0.0000 C   0  0
   30.4780   -0.1600    0.0000 C   0  0
   31.1920   -0.5720    0.0000 C   0  0
   31.9070   -0.1600    0.0000 C   0  0
   32.6210   -0.5720    0.0000 C   0  0
   33.3360   -0.1600    0.0000 C   0  0
   34.0500   -0.5720    0.0000 C   0  0
   34.0500   -1.3980    0.0000 O   0  0
   50.4830    4.7900    0.0000 C   0  0
   51.1970    4.3780    0.0000 C   0  0
   51.1970    3.5520    0.0000 C   0  0
   51.9120    3.1400    0.0000 C   0  0
   51.9120    2.3150    0.0000 C   0  0
   52.6260    1.9020    0.0000 C   0  0
   52.6260    1.0780    0.0000 C   0  0
   53.3410    0.6650    0.0000 C   0  0
   53.3410   -0.1600    0.0000 C   0  0
   52.6260   -0.5720    0.0000 C   0  0
   51.9120   -0.1600    0.0000 C   0  0
   51.1970   -0.5720    0.0000 C   0  0
   50.4830   -0.1600    0.0000 C   0  0
   49.7680   -0.5720    0.0000 C   0  0
   49.0540   -0.1600    0.0000 C   0  0
   48.3390   -0.5720    0.0000 C   0  0
   47.6250   -0.1600    0.0000 C   0  0
   46.9100   -0.5720    0.0000 C   0  0
   46.9100   -1.3980    0.0000 O   0  0
   34.0500    6.8520    0.0000 C   0  0
   34.7640    7.2650    0.0000 C   0  0
   35.4790    6.8520    0.0000 C   0  0
   36.1930    7.2650    0.0000 C   0  0
   36.9080    6.8520    0.0000 C   0  0
   37.6220    7.2650    0.0000 C   0  0
   38.3370    6.8520    0.0000 C   0  0
   39.0510    7.2650    0.0000 C   0  0
   39.7660    6.8520    0.0000 C   0  0
   39.7660    6.0280    0.0000 C   0  0
   39.0510    5.6150    0.0000 C   0  0
   39.0510    4.7900    0.0000 C   0  0
   38.3370    4.3780    0.0000 C   0  0
   38.3370    3.5520    0.0000 C   0  0
   37.6220    3.1400    0.0000 C   0  0
   37.6220    2.3150    0.0000 C   0  0
   36.9080    1.9020    0.0000 C   0  0
   36.9080    1.0780    0.0000 C   0  0
   37.6220    0.6650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 61  1  0
 12 99  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 80  1  0
 21 42  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:1(9Z)/18:1(9Z)/18:1(9Z)/18:1(9Z))

> <Source_Id>
HMDB10691

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:1(9Z)/18:1(9Z)/18:1(9Z)/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17298

> <Molecular_Formula>
C81H150O17P2

> <H_Count>
150

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1457.034829

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   41.4230   -0.6350    0.0000 C   0  0
   40.7080   -1.0470    0.0000 C   0  0  2  0  0  0
   39.9940   -0.6350    0.0000 C   0  0
   42.1370   -1.0470    0.0000 O   0  0
   39.2800   -1.0470    0.0000 O   0  0
   40.7080   -1.8720    0.0000 O   0  0
   37.1360   -0.6350    0.0000 C   0  0
   36.4220   -0.2220    0.0000 C   0  0  1  0  0  0
   35.7070   -0.6350    0.0000 C   0  0
   37.8510   -0.2220    0.0000 O   0  0
   34.9930   -0.2220    0.0000 O   0  0
   36.4220    0.6030    0.0000 O   0  0
   38.5650   -0.6350    0.0000 P   0  0
   38.1530   -1.3490    0.0000 O   0  0
   38.9780    0.0800    0.0000 O   0  0
   44.2810   -0.6350    0.0000 C   0  0
   44.9950   -0.2220    0.0000 C   0  0  1  0  0  0
   45.7100   -0.6350    0.0000 C   0  0
   43.5660   -0.2220    0.0000 O   0  0
   46.4240   -0.2220    0.0000 O   0  0
   44.9950    0.6030    0.0000 O   0  0
   42.8520   -0.6350    0.0000 P   0  0
   42.4390    0.0800    0.0000 O   0  0
   43.2640   -1.3490    0.0000 O   0  0
   32.1350   -5.1720    0.0000 C   0  0
   32.1350   -4.3470    0.0000 C   0  0
   31.4200   -3.9350    0.0000 C   0  0
   31.4200   -3.1100    0.0000 C   0  0
   30.7060   -2.6970    0.0000 C   0  0
   29.9910   -3.1100    0.0000 C   0  0
   29.2770   -2.6970    0.0000 C   0  0
   29.2770   -1.8720    0.0000 C   0  0
   28.5620   -1.4600    0.0000 C   0  0
   28.5620   -0.6350    0.0000 C   0  0
   29.2770   -0.2220    0.0000 C   0  0
   29.9910   -0.6350    0.0000 C   0  0
   30.7060   -0.2220    0.0000 C   0  0
   31.4200   -0.6350    0.0000 C   0  0
   32.1350   -0.2220    0.0000 C   0  0
   32.8490   -0.6350    0.0000 C   0  0
   33.5640   -0.2220    0.0000 C   0  0
   34.2780   -0.6350    0.0000 C   0  0
   34.2780   -1.4600    0.0000 O   0  0
   50.7110    2.2530    0.0000 C   0  0
   51.4260    1.8400    0.0000 C   0  0
   52.1400    2.2530    0.0000 C   0  0
   52.8540    1.8400    0.0000 C   0  0
   53.5690    2.2530    0.0000 C   0  0
   54.2830    1.8400    0.0000 C   0  0
   54.2830    1.0150    0.0000 C   0  0
   53.5690    0.6030    0.0000 C   0  0
   53.5690   -0.2220    0.0000 C   0  0
   52.8540   -0.6350    0.0000 C   0  0
   52.1400   -0.2220    0.0000 C   0  0
   51.4260   -0.6350    0.0000 C   0  0
   50.7110   -0.2220    0.0000 C   0  0
   49.9970   -0.6350    0.0000 C   0  0
   49.2820   -0.2220    0.0000 C   0  0
   48.5680   -0.6350    0.0000 C   0  0
   47.8530   -0.2220    0.0000 C   0  0
   47.1390   -0.6350    0.0000 C   0  0
   47.1390   -1.4600    0.0000 O   0  0
   36.4220    5.5530    0.0000 C   0  0
   37.1360    5.9650    0.0000 C   0  0
   37.1360    6.7900    0.0000 C   0  0
   37.8510    7.2030    0.0000 C   0  0
   37.8510    8.0280    0.0000 C   0  0
   38.5650    8.4400    0.0000 C   0  0
   39.2800    8.0280    0.0000 C   0  0
   39.2800    7.2030    0.0000 C   0  0
   39.9940    6.7900    0.0000 C   0  0
   39.9940    5.9650    0.0000 C   0  0
   39.2800    5.5530    0.0000 C   0  0
   39.2800    4.7280    0.0000 C   0  0
   38.5650    4.3150    0.0000 C   0  0
   38.5650    3.4900    0.0000 C   0  0
   37.8510    3.0780    0.0000 C   0  0
   37.8510    2.2530    0.0000 C   0  0
   37.1360    1.8400    0.0000 C   0  0
   37.1360    1.0150    0.0000 C   0  0
   37.8510    0.6030    0.0000 O   0  0
   44.9950    5.5530    0.0000 C   0  0
   45.7100    5.9650    0.0000 C   0  0
   45.7100    6.7900    0.0000 C   0  0
   46.4240    7.2030    0.0000 C   0  0
   46.4240    8.0280    0.0000 C   0  0
   47.1390    8.4400    0.0000 C   0  0
   47.8530    8.0280    0.0000 C   0  0
   47.8530    7.2030    0.0000 C   0  0
   48.5680    6.7900    0.0000 C   0  0
   48.5680    5.9650    0.0000 C   0  0
   47.8530    5.5530    0.0000 C   0  0
   47.8530    4.7280    0.0000 C   0  0
   47.1390    4.3150    0.0000 C   0  0
   47.1390    3.4900    0.0000 C   0  0
   46.4240    3.0780    0.0000 C   0  0
   46.4240    2.2530    0.0000 C   0  0
   45.7100    1.8400    0.0000 C   0  0
   45.7100    1.0150    0.0000 C   0  0
   46.4240    0.6030    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 42  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 61  1  0
 21 99  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
M  END
> <Synonyms>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Source_Id>
HMDB10692

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17299

> <Molecular_Formula>
C81H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1448.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   20.5350   -9.9020    0.0000 C   0  0
   19.8210   -9.4900    0.0000 C   0  0  1  0  0  0
   19.1060   -9.9020    0.0000 C   0  0
   21.2500   -9.4900    0.0000 O   0  0
   18.3920   -9.4900    0.0000 O   0  0
   19.8210   -8.6650    0.0000 O   0  0
   16.2480   -9.9020    0.0000 C   0  0
   15.5340  -10.3150    0.0000 C   0  0  1  0  0  0
   14.8200   -9.9020    0.0000 C   0  0
   16.9630  -10.3150    0.0000 O   0  0
   14.1050  -10.3150    0.0000 O   0  0
   15.5340  -11.1400    0.0000 O   0  0
   17.6770   -9.9020    0.0000 P   0  0
   18.0900  -10.6170    0.0000 O   0  0
   17.2650   -9.1880    0.0000 O   0  0
   23.3930   -9.9020    0.0000 C   0  0
   24.1080  -10.3150    0.0000 C   0  0  1  0  0  0
   24.8220   -9.9020    0.0000 C   0  0
   22.6790  -10.3150    0.0000 O   0  0
   25.5370  -10.3150    0.0000 O   0  0
   24.1080  -11.1400    0.0000 O   0  0
   21.9640   -9.9020    0.0000 P   0  0
   22.3770   -9.1880    0.0000 O   0  0
   21.5520  -10.6170    0.0000 O   0  0
   31.2520  -15.2650    0.0000 C   0  0
   31.9670  -14.8520    0.0000 C   0  0
   31.9670  -14.0270    0.0000 C   0  0
   32.6810  -13.6150    0.0000 C   0  0
   32.6810  -12.7900    0.0000 C   0  0
   33.3960  -12.3770    0.0000 C   0  0
   33.3960  -11.5520    0.0000 C   0  0
   32.6810  -11.1400    0.0000 C   0  0
   32.6810  -10.3150    0.0000 C   0  0
   31.9670   -9.9020    0.0000 C   0  0
   31.2520  -10.3150    0.0000 C   0  0
   30.5380   -9.9020    0.0000 C   0  0
   29.8230  -10.3150    0.0000 C   0  0
   29.1090   -9.9020    0.0000 C   0  0
   28.3940  -10.3150    0.0000 C   0  0
   27.6800   -9.9020    0.0000 C   0  0
   26.9660  -10.3150    0.0000 C   0  0
   26.2510   -9.9020    0.0000 C   0  0
   26.2510   -9.0770    0.0000 O   0  0
   19.8210  -21.0400    0.0000 C   0  0
   19.8210  -20.2150    0.0000 C   0  0
   20.5350  -19.8020    0.0000 C   0  0
   20.5350  -18.9770    0.0000 C   0  0
   21.2500  -18.5650    0.0000 C   0  0
   21.2500  -17.7400    0.0000 C   0  0
   20.5350  -17.3270    0.0000 C   0  0
   20.5350  -16.5020    0.0000 C   0  0
   21.2500  -16.0900    0.0000 C   0  0
   21.2500  -15.2650    0.0000 C   0  0
   21.9640  -14.8520    0.0000 C   0  0
   21.9640  -14.0270    0.0000 C   0  0
   22.6790  -13.6150    0.0000 C   0  0
   22.6790  -12.7900    0.0000 C   0  0
   23.3930  -12.3770    0.0000 C   0  0
   23.3930  -11.5520    0.0000 C   0  0
   22.6790  -11.1400    0.0000 O   0  0
   11.2470  -15.2650    0.0000 C   0  0
   11.9620  -14.8520    0.0000 C   0  0
   11.9620  -14.0270    0.0000 C   0  0
   12.6760  -13.6150    0.0000 C   0  0
   12.6760  -12.7900    0.0000 C   0  0
   11.9620  -12.3770    0.0000 C   0  0
   11.2470  -12.7900    0.0000 C   0  0
   11.2470  -13.6150    0.0000 C   0  0
   10.5330  -14.0270    0.0000 C   0  0
    9.8180  -13.6150    0.0000 C   0  0
    9.8180  -12.7900    0.0000 C   0  0
    9.1040  -12.3770    0.0000 C   0  0
    9.1040  -11.5520    0.0000 C   0  0
    9.8180  -11.1400    0.0000 C   0  0
    9.8180  -10.3150    0.0000 C   0  0
   10.5330   -9.9020    0.0000 C   0  0
   11.2470  -10.3150    0.0000 C   0  0
   11.9620   -9.9020    0.0000 C   0  0
   12.6760  -10.3150    0.0000 C   0  0
   13.3910   -9.9020    0.0000 C   0  0
   13.3910   -9.0770    0.0000 O   0  0
   12.6760  -21.0400    0.0000 C   0  0
   13.3910  -21.4520    0.0000 C   0  0
   14.1050  -21.0400    0.0000 C   0  0
   14.1050  -20.2150    0.0000 C   0  0
   14.8200  -19.8020    0.0000 C   0  0
   14.8200  -18.9770    0.0000 C   0  0
   15.5340  -18.5650    0.0000 C   0  0
   15.5340  -17.7400    0.0000 C   0  0
   16.2480  -17.3270    0.0000 C   0  0
   16.2480  -16.5020    0.0000 C   0  0
   15.5340  -16.0900    0.0000 C   0  0
   14.8200  -16.5020    0.0000 C   0  0
   14.1050  -16.0900    0.0000 C   0  0
   14.1050  -15.2650    0.0000 C   0  0
   13.3910  -14.8520    0.0000 C   0  0
   13.3910  -14.0270    0.0000 C   0  0
   14.1050  -13.6150    0.0000 C   0  0
   14.1050  -12.7900    0.0000 C   0  0
   14.8200  -12.3770    0.0000 C   0  0
   14.8200  -11.5520    0.0000 C   0  0
   14.1050  -11.1400    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  6
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 80  1  0
 12101  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21 59  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10693

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17300

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   22.1370   -2.0110    0.0000 C   0  0
   21.4230   -1.5980    0.0000 C   0  0  1  0  0  0
   20.7080   -2.0110    0.0000 C   0  0
   22.8520   -1.5980    0.0000 O   0  0
   19.9940   -1.5980    0.0000 O   0  0
   21.4230   -0.7740    0.0000 O   0  0
   17.8500   -2.0110    0.0000 C   0  0
   17.1360   -2.4240    0.0000 C   0  0  1  0  0  0
   17.1360   -3.2480    0.0000 C   0  0
   18.5650   -2.4240    0.0000 O   0  0
   17.8500   -3.6610    0.0000 O   0  0
   16.4210   -2.0110    0.0000 O   0  0
   19.2790   -2.0110    0.0000 P   0  0
   19.6920   -2.7260    0.0000 O   0  0
   18.8670   -1.2970    0.0000 O   0  0
   24.9950   -2.0110    0.0000 C   0  0
   25.7100   -2.4240    0.0000 C   0  0  1  0  0  0
   26.4240   -2.0110    0.0000 C   0  0
   24.2800   -2.4240    0.0000 O   0  0
   27.1380   -2.4240    0.0000 O   0  0
   25.7100   -3.2480    0.0000 O   0  0
   23.5660   -2.0110    0.0000 P   0  0
   23.9790   -1.2970    0.0000 O   0  0
   23.1540   -2.7260    0.0000 O   0  0
   29.9960    2.5260    0.0000 C   0  0
   29.9960    1.7020    0.0000 C   0  0
   30.7110    1.2890    0.0000 C   0  0
   30.7110    0.4640    0.0000 C   0  0
   31.4250    0.0520    0.0000 C   0  0
   32.1400    0.4640    0.0000 C   0  0
   32.8540    0.0520    0.0000 C   0  0
   32.8540   -0.7740    0.0000 C   0  0
   33.5690   -1.1860    0.0000 C   0  0
   33.5690   -2.0110    0.0000 C   0  0
   32.8540   -2.4240    0.0000 C   0  0
   32.1400   -2.0110    0.0000 C   0  0
   31.4250   -2.4240    0.0000 C   0  0
   30.7110   -2.0110    0.0000 C   0  0
   29.9960   -2.4240    0.0000 C   0  0
   29.2820   -2.0110    0.0000 C   0  0
   28.5670   -2.4240    0.0000 C   0  0
   27.8530   -2.0110    0.0000 C   0  0
   27.8530   -1.1860    0.0000 O   0  0
   26.4240   -9.4360    0.0000 C   0  0
   25.7100   -9.8480    0.0000 C   0  0
   24.9950   -9.4360    0.0000 C   0  0
   24.2800   -9.8480    0.0000 C   0  0
   23.5660   -9.4360    0.0000 C   0  0
   22.8520   -9.8480    0.0000 C   0  0
   22.1370   -9.4360    0.0000 C   0  0
   22.1370   -8.6110    0.0000 C   0  0
   22.8520   -8.1980    0.0000 C   0  0
   22.8520   -7.3740    0.0000 C   0  0
   23.5660   -6.9610    0.0000 C   0  0
   23.5660   -6.1360    0.0000 C   0  0
   24.2800   -5.7240    0.0000 C   0  0
   24.2800   -4.8980    0.0000 C   0  0
   24.9950   -4.4860    0.0000 C   0  0
   24.9950   -3.6610    0.0000 C   0  0
   24.2800   -3.2480    0.0000 O   0  0
   12.8490   -3.2480    0.0000 C   0  0
   12.1340   -3.6610    0.0000 C   0  0
   12.1340   -4.4860    0.0000 C   0  0
   11.4200   -4.8980    0.0000 C   0  0
   11.4200   -5.7240    0.0000 C   0  0
   10.7060   -6.1360    0.0000 C   0  0
    9.9910   -5.7240    0.0000 C   0  0
    9.9910   -4.8980    0.0000 C   0  0
    9.2770   -4.4860    0.0000 C   0  0
    9.2770   -3.6610    0.0000 C   0  0
    9.9910   -3.2480    0.0000 C   0  0
    9.9910   -2.4240    0.0000 C   0  0
   10.7060   -2.0110    0.0000 C   0  0
   11.4200   -2.4240    0.0000 C   0  0
   12.1340   -2.0110    0.0000 C   0  0
   12.8490   -2.4240    0.0000 C   0  0
   13.5640   -2.0110    0.0000 C   0  0
   14.2780   -2.4240    0.0000 C   0  0
   14.9920   -2.0110    0.0000 C   0  0
   15.7070   -2.4240    0.0000 C   0  0
   15.7070   -3.2480    0.0000 O   0  0
   20.7080   -6.1360    0.0000 C   0  0
   19.9940   -5.7240    0.0000 C   0  0
   19.9940   -4.8980    0.0000 C   0  0
   20.7080   -4.4860    0.0000 C   0  0
   20.7080   -3.6610    0.0000 C   0  0
   21.4230   -3.2480    0.0000 C   0  0
   22.1370   -3.6610    0.0000 C   0  0
   22.1370   -4.4860    0.0000 C   0  0
   22.8520   -4.8980    0.0000 C   0  0
   22.8520   -5.7240    0.0000 C   0  0
   22.1370   -6.1360    0.0000 C   0  0
   22.1370   -6.9610    0.0000 C   0  0
   21.4230   -7.3740    0.0000 C   0  0
   20.7080   -6.9610    0.0000 C   0  0
   19.9940   -7.3740    0.0000 C   0  0
   19.2790   -6.9610    0.0000 C   0  0
   19.2790   -6.1360    0.0000 C   0  0
   18.5650   -5.7240    0.0000 C   0  0
   18.5650   -4.8980    0.0000 C   0  0
   17.8500   -4.4860    0.0000 C   0  0
   17.1360   -4.8980    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  8  7  1  1
  7 10  1  0
  8  9  1  0
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11101  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  1
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21 59  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10694

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17301

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   21.0330   -5.3060    0.0000 C   0  0
   20.3190   -5.7190    0.0000 C   0  0  2  0  0  0
   19.6040   -5.3060    0.0000 C   0  0
   21.7480   -5.7190    0.0000 O   0  0
   18.8900   -5.7190    0.0000 O   0  0
   20.3190   -6.5440    0.0000 O   0  0
   16.7460   -5.3060    0.0000 C   0  0
   16.0320   -4.8940    0.0000 C   0  0  1  0  0  0
   15.3170   -5.3060    0.0000 C   0  0
   17.4610   -4.8940    0.0000 O   0  0
   14.6030   -4.8940    0.0000 O   0  0
   16.0320   -4.0690    0.0000 O   0  0
   18.1750   -5.3060    0.0000 P   0  0
   18.5880   -4.5920    0.0000 O   0  0
   17.7630   -6.0210    0.0000 O   0  0
   23.8910   -5.3060    0.0000 C   0  0
   24.6060   -4.8940    0.0000 C   0  0  1  0  0  0
   25.3200   -5.3060    0.0000 C   0  0
   23.1770   -4.8940    0.0000 O   0  0
   26.0340   -4.8940    0.0000 O   0  0
   24.6060   -4.0690    0.0000 O   0  0
   22.4620   -5.3060    0.0000 P   0  0
   22.8750   -6.0210    0.0000 O   0  0
   22.0500   -4.5920    0.0000 O   0  0
   30.3210   -2.4190    0.0000 C   0  0
   31.0360   -2.8310    0.0000 C   0  0
   31.7500   -2.4190    0.0000 C   0  0
   32.4650   -2.8310    0.0000 C   0  0
   33.1790   -2.4190    0.0000 C   0  0
   33.8940   -2.8310    0.0000 C   0  0
   33.8940   -3.6560    0.0000 C   0  0
   33.1790   -4.0690    0.0000 C   0  0
   33.1790   -4.8940    0.0000 C   0  0
   32.4650   -5.3060    0.0000 C   0  0
   31.7500   -4.8940    0.0000 C   0  0
   31.0360   -5.3060    0.0000 C   0  0
   30.3210   -4.8940    0.0000 C   0  0
   29.6070   -5.3060    0.0000 C   0  0
   28.8920   -4.8940    0.0000 C   0  0
   28.1780   -5.3060    0.0000 C   0  0
   27.4630   -4.8940    0.0000 C   0  0
   26.7490   -5.3060    0.0000 C   0  0
   26.7490   -6.1310    0.0000 O   0  0
   23.8910    2.1190    0.0000 C   0  0
   24.6060    2.5310    0.0000 C   0  0
   25.3200    2.1190    0.0000 C   0  0
   26.0340    2.5310    0.0000 C   0  0
   26.7490    2.1190    0.0000 C   0  0
   27.4630    2.5310    0.0000 C   0  0
   28.1780    2.1190    0.0000 C   0  0
   28.1780    1.2940    0.0000 C   0  0
   27.4630    0.8810    0.0000 C   0  0
   27.4630    0.0560    0.0000 C   0  0
   26.7490   -0.3560    0.0000 C   0  0
   26.7490   -1.1810    0.0000 C   0  0
   26.0340   -1.5940    0.0000 C   0  0
   26.0340   -2.4190    0.0000 C   0  0
   25.3200   -2.8310    0.0000 C   0  0
   25.3200   -3.6560    0.0000 C   0  0
   26.0340   -4.0690    0.0000 O   0  0
    9.6020   -0.3560    0.0000 C   0  0
   10.3160    0.0560    0.0000 C   0  0
   11.0310   -0.3560    0.0000 C   0  0
   11.7450    0.0560    0.0000 C   0  0
   12.4600   -0.3560    0.0000 C   0  0
   13.1740    0.0560    0.0000 C   0  0
   13.8880   -0.3560    0.0000 C   0  0
   14.6030    0.0560    0.0000 C   0  0
   14.6030    0.8810    0.0000 C   0  0
   15.3170    1.2940    0.0000 C   0  0
   16.0320    0.8810    0.0000 C   0  0
   16.7460    1.2940    0.0000 C   0  0
   17.4610    0.8810    0.0000 C   0  0
   17.4610    0.0560    0.0000 C   0  0
   18.1750   -0.3560    0.0000 C   0  0
   18.1750   -1.1810    0.0000 C   0  0
   17.4610   -1.5940    0.0000 C   0  0
   17.4610   -2.4190    0.0000 C   0  0
   16.7460   -2.8310    0.0000 C   0  0
   16.7460   -3.6560    0.0000 C   0  0
   17.4610   -4.0690    0.0000 O   0  0
   11.7450   -7.3690    0.0000 C   0  0
   11.0310   -7.7810    0.0000 C   0  0
   11.0310   -8.6060    0.0000 C   0  0
   10.3160   -9.0190    0.0000 C   0  0
    9.6020   -8.6060    0.0000 C   0  0
    8.8870   -9.0190    0.0000 C   0  0
    8.1730   -8.6060    0.0000 C   0  0
    8.1730   -7.7810    0.0000 C   0  0
    7.4580   -7.3690    0.0000 C   0  0
    7.4580   -6.5440    0.0000 C   0  0
    8.1730   -6.1310    0.0000 C   0  0
    8.1730   -5.3060    0.0000 C   0  0
    8.8870   -4.8940    0.0000 C   0  0
    9.6020   -5.3060    0.0000 C   0  0
   10.3160   -4.8940    0.0000 C   0  0
   11.0310   -5.3060    0.0000 C   0  0
   11.7450   -4.8940    0.0000 C   0  0
   12.4600   -5.3060    0.0000 C   0  0
   13.1740   -4.8940    0.0000 C   0  0
   13.8880   -5.3060    0.0000 C   0  0
   13.8880   -6.1310    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11101  1  0
 12 80  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 16 19  1  0
 17 18  1  0
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 42  1  0
 21 59  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10695

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
17302

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

102101  0  0  1  0            999 V2000
   35.7140   -1.8900    0.0000 C   0  0
   35.0000   -2.3030    0.0000 C   0  0  2  0  0  0
   34.2850   -1.8900    0.0000 C   0  0
   36.4280   -2.3030    0.0000 O   0  0
   33.5700   -2.3030    0.0000 O   0  0
   35.0000   -3.1280    0.0000 O   0  0
   31.4270   -1.8900    0.0000 C   0  0
   30.7130   -1.4780    0.0000 C   0  0  1  0  0  0
   29.9980   -1.8900    0.0000 C   0  0
   32.1420   -1.4780    0.0000 O   0  0
   29.2840   -1.4780    0.0000 O   0  0
   30.7130   -0.6530    0.0000 O   0  0
   32.8560   -1.8900    0.0000 P   0  0
   32.4440   -2.6050    0.0000 O   0  0
   33.2690   -1.1760    0.0000 O   0  0
   38.5720   -1.8900    0.0000 C   0  0
   39.2860   -1.4780    0.0000 C   0  0  1  0  0  0
   40.0010   -1.8900    0.0000 C   0  0
   37.8570   -1.4780    0.0000 O   0  0
   40.7150   -1.4780    0.0000 O   0  0
   39.2860   -0.6530    0.0000 O   0  0
   37.1430   -1.8900    0.0000 P   0  0
   36.7300   -1.1760    0.0000 O   0  0
   37.5550   -2.6050    0.0000 O   0  0
   26.4260   -3.9530    0.0000 C   0  0
   25.7110   -4.3650    0.0000 C   0  0
   25.7110   -5.1900    0.0000 C   0  0
   24.9970   -5.6030    0.0000 C   0  0
   24.2820   -5.1900    0.0000 C   0  0
   23.5680   -5.6030    0.0000 C   0  0
   22.8540   -5.1900    0.0000 C   0  0
   22.8540   -4.3650    0.0000 C   0  0
   22.1390   -3.9530    0.0000 C   0  0
   22.1390   -3.1280    0.0000 C   0  0
   22.8540   -2.7150    0.0000 C   0  0
   22.8540   -1.8900    0.0000 C   0  0
   23.5680   -1.4780    0.0000 C   0  0
   24.2820   -1.8900    0.0000 C   0  0
   24.9970   -1.4780    0.0000 C   0  0
   25.7110   -1.8900    0.0000 C   0  0
   26.4260   -1.4780    0.0000 C   0  0
   27.1400   -1.8900    0.0000 C   0  0
   27.8550   -1.4780    0.0000 C   0  0
   28.5690   -1.8900    0.0000 C   0  0
   28.5690   -2.7150    0.0000 O   0  0
   45.0020    0.9970    0.0000 C   0  0
   45.7160    0.5850    0.0000 C   0  0
   46.4310    0.9970    0.0000 C   0  0
   47.1460    0.5850    0.0000 C   0  0
   47.8600    0.9970    0.0000 C   0  0
   48.5740    0.5850    0.0000 C   0  0
   48.5740   -0.2400    0.0000 C   0  0
   47.8600   -0.6530    0.0000 C   0  0
   47.8600   -1.4780    0.0000 C   0  0
   47.1460   -1.8900    0.0000 C   0  0
   46.4310   -1.4780    0.0000 C   0  0
   45.7160   -1.8900    0.0000 C   0  0
   45.0020   -1.4780    0.0000 C   0  0
   44.2880   -1.8900    0.0000 C   0  0
   43.5730   -1.4780    0.0000 C   0  0
   42.8590   -1.8900    0.0000 C   0  0
   42.1440   -1.4780    0.0000 C   0  0
   41.4300   -1.8900    0.0000 C   0  0
   41.4300   -2.7150    0.0000 O   0  0
   38.5720    5.5350    0.0000 C   0  0
   39.2860    5.9470    0.0000 C   0  0
   40.0010    5.5350    0.0000 C   0  0
   40.7150    5.9470    0.0000 C   0  0
   41.4300    5.5350    0.0000 C   0  0
   42.1440    5.9470    0.0000 C   0  0
   42.8590    5.5350    0.0000 C   0  0
   42.8590    4.7100    0.0000 C   0  0
   42.1440    4.2970    0.0000 C   0  0
   42.1440    3.4720    0.0000 C   0  0
   41.4300    3.0600    0.0000 C   0  0
   41.4300    2.2350    0.0000 C   0  0
   40.7150    1.8220    0.0000 C   0  0
   40.7150    0.9970    0.0000 C   0  0
   40.0010    0.5850    0.0000 C   0  0
   40.0010   -0.2400    0.0000 C   0  0
   40.7150   -0.6530    0.0000 O   0  0
   27.8550    1.8220    0.0000 C   0  0
   27.1400    2.2350    0.0000 C   0  0
   26.4260    1.8220    0.0000 C   0  0
   25.7110    2.2350    0.0000 C   0  0
   24.9970    1.8220    0.0000 C   0  0
   24.2820    2.2350    0.0000 C   0  0
   24.2820    3.0600    0.0000 C   0  0
   24.9970    3.4720    0.0000 C   0  0
   24.9970    4.2970    0.0000 C   0  0
   25.7110    4.7100    0.0000 C   0  0
   26.4260    4.2970    0.0000 C   0  0
   27.1400    4.7100    0.0000 C   0  0
   27.8550    4.2970    0.0000 C   0  0
   27.8550    3.4720    0.0000 C   0  0
   28.5690    3.0600    0.0000 C   0  0
   28.5690    2.2350    0.0000 C   0  0
   29.2840    1.8220    0.0000 C   0  0
   29.2840    0.9970    0.0000 C   0  0
   29.9980    0.5850    0.0000 C   0  0
   29.9980   -0.2400    0.0000 C   0  0
   29.2840   -0.6530    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 22  1  0
  5 13  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  1
  8 12  1  0
  9 11  1  0
 10 13  1  0
 11 44  1  0
 12101  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  6
 17 21  1  0
 18 20  1  0
 19 22  1  0
 20 63  1  0
 21 80  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  2  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  2  0
M  END
> <Synonyms>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z))

> <Source_Id>
HMDB10696

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z))

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
17303

> <Molecular_Formula>
C83H142O17P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.972229

$$$$

  SciTegic01210910592D

 39 38  0  0  1  0            999 V2000
   31.2680  -20.2050    0.0000 C   0  0
   31.2680  -21.0300    0.0000 C   0  0  1  0  0  0
   30.5530  -21.4430    0.0000 C   0  0  2  0  0  0
   31.9820  -19.7930    0.0000 O   0  0
   31.9820  -21.4430    0.0000 N   0  0
   32.6970  -21.0300    0.0000 C   0  0
   32.6970  -20.2050    0.0000 O   0  0
   30.5530  -22.2680    0.0000 O   0  0
   21.2650  -21.0300    0.0000 C   0  0
   21.9800  -21.4430    0.0000 C   0  0
   22.6940  -21.0300    0.0000 C   0  0
   23.4080  -21.4430    0.0000 C   0  0
   24.1230  -21.0300    0.0000 C   0  0
   24.8370  -21.4430    0.0000 C   0  0
   25.5520  -21.0300    0.0000 C   0  0
   26.2660  -21.4430    0.0000 C   0  0
   26.9810  -21.0300    0.0000 C   0  0
   27.6950  -21.4430    0.0000 C   0  0
   28.4100  -21.0300    0.0000 C   0  0
   29.1240  -21.4430    0.0000 C   0  0
   29.8390  -21.0300    0.0000 C   0  0
   20.5510  -21.4430    0.0000 C   0  0
   19.8360  -21.0300    0.0000 C   0  0
   33.4110  -21.4430    0.0000 C   0  0
   34.1260  -21.0300    0.0000 C   0  0
   34.8400  -21.4430    0.0000 C   0  0
   35.5540  -21.0300    0.0000 C   0  0
   36.2690  -21.4430    0.0000 C   0  0
   36.9830  -21.0300    0.0000 C   0  0
   37.6980  -21.4430    0.0000 C   0  0
   38.4120  -21.0300    0.0000 C   0  0
   39.1270  -21.4430    0.0000 C   0  0
   39.8410  -21.0300    0.0000 C   0  0
   40.5560  -21.4430    0.0000 C   0  0
   41.2700  -21.0300    0.0000 C   0  0
   41.9850  -21.4430    0.0000 C   0  0
   42.6990  -21.0300    0.0000 C   0  0
   43.4140  -21.4430    0.0000 C   0  0
   29.8390  -20.2050    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  5  1  6
  3  8  1  6
  3 21  1  0
  5  6  1  0
  6  7  2  0
  6 24  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 39  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
Cer(t18:0/16:0)

> <Source_Id>
HMDB10697

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Cer(t18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17304

> <Molecular_Formula>
C34H69NO4

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.522659

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   28.9720   -7.9490    0.0000 C   0  0
   28.9720   -8.7740    0.0000 C   0  0  1  0  0  0
   28.2580   -9.1860    0.0000 C   0  0  2  0  0  0
   28.2580   -7.5360    0.0000 O   0  0
   29.6870   -9.1860    0.0000 N   0  0
   28.2580   -6.7120    0.0000 P   0  0
   29.0830   -6.7120    0.0000 O   0  0
   27.4330   -6.7120    0.0000 O   0  0
   28.2580   -5.8860    0.0000 O   0  0
   30.4010   -8.7740    0.0000 C   0  0
   30.4010   -7.9490    0.0000 O   0  0
   28.2580  -10.0120    0.0000 O   0  0
   18.9700   -8.7740    0.0000 C   0  0
   19.6840   -9.1860    0.0000 C   0  0
   20.3990   -8.7740    0.0000 C   0  0
   21.1130   -9.1860    0.0000 C   0  0
   21.8280   -8.7740    0.0000 C   0  0
   22.5420   -9.1860    0.0000 C   0  0
   23.2570   -8.7740    0.0000 C   0  0
   23.9710   -9.1860    0.0000 C   0  0
   24.6860   -8.7740    0.0000 C   0  0
   25.4000   -9.1860    0.0000 C   0  0
   26.1140   -8.7740    0.0000 C   0  0
   26.8290   -9.1860    0.0000 C   0  0
   27.5430   -8.7740    0.0000 C   0  0
   18.2550   -9.1860    0.0000 C   0  0
   17.5410   -8.7740    0.0000 C   0  0
   31.1160   -9.1860    0.0000 C   0  0
   31.8300   -8.7740    0.0000 C   0  0
   32.5450   -9.1860    0.0000 C   0  0
   33.2590   -8.7740    0.0000 C   0  0
   33.9740   -9.1860    0.0000 C   0  0
   34.6880   -8.7740    0.0000 C   0  0
   35.4030   -9.1860    0.0000 C   0  0
   36.1170   -8.7740    0.0000 C   0  0
   36.8320   -9.1860    0.0000 C   0  0
   37.5460   -8.7740    0.0000 C   0  0
   38.2600   -9.1860    0.0000 C   0  0
   38.9750   -8.7740    0.0000 C   0  0
   39.6890   -9.1860    0.0000 C   0  0
   40.4040   -8.7740    0.0000 C   0  0
   41.1180   -9.1860    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  5  1  6
  3 12  1  6
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
CerP(d18:0/16:0)
LMSP02050003

> <Source_Id>
HMDB10698
LMSP02050003

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:0/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17305

> <Molecular_Formula>
C34H70NO6P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.494076

$$$$

  SciTegic01210910592D

 38 37  0  0  1  0            999 V2000
   12.2790    1.2640    0.0000 C   0  0
   11.5640    0.8510    0.0000 C   0  0  1  0  0  0
   11.5640    0.0260    0.0000 C   0  0  2  0  0  0
   12.9930    0.8510    0.0000 O   0  0
   10.8500    1.2640    0.0000 N   0  0
   13.7080    1.2640    0.0000 P   0  0
   14.1200    0.5500    0.0000 O   0  0
   14.4220    1.6760    0.0000 O   0  0
   13.2950    1.9780    0.0000 O   0  0
   10.1350    0.8510    0.0000 C   0  0
   10.1350    0.0260    0.0000 O   0  0
   10.8500   -0.3860    0.0000 O   0  0
    9.4210    1.2640    0.0000 C   0  0
    8.7060    0.8510    0.0000 C   0  0
    7.9920    1.2640    0.0000 C   0  0
    7.2770    0.8510    0.0000 C   0  0
    6.5630    1.2640    0.0000 C   0  0
    5.8480    0.8510    0.0000 C   0  0
    5.1340    1.2640    0.0000 C   0  0
    4.4200    0.8510    0.0000 C   0  0
    3.7050    1.2640    0.0000 C   0  0
    2.9910    0.8510    0.0000 C   0  0
    2.2760    1.2640    0.0000 C   0  0
   20.8520   -0.3860    0.0000 C   0  0
   20.1380    0.0260    0.0000 C   0  0
   19.4230   -0.3860    0.0000 C   0  0
   18.7090    0.0260    0.0000 C   0  0
   17.9940   -0.3860    0.0000 C   0  0
   17.2800    0.0260    0.0000 C   0  0
   16.5660   -0.3860    0.0000 C   0  0
   15.8510    0.0260    0.0000 C   0  0
   15.1370   -0.3860    0.0000 C   0  0
   14.4220    0.0260    0.0000 C   0  0
   13.7080   -0.3860    0.0000 C   0  0
   12.9930    0.0260    0.0000 C   0  0
   12.2790   -0.3860    0.0000 C   0  0
   21.5670    0.0260    0.0000 C   0  0
   22.2810   -0.3860    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  5  1  1
  3 12  1  1
  3 36  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 37  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
M  END
> <Synonyms>
CerP(d18:1/12:0)

> <Source_Id>
HMDB10699

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CerP(d18:1/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC

> <MMDid>
17306

> <Molecular_Formula>
C30H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.415826

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
   12.9170    2.0890    0.0000 C   0  0
   12.2020    1.6770    0.0000 C   0  0  1  0  0  0
   12.2020    0.8520    0.0000 C   0  0  2  0  0  0
   13.6310    1.6770    0.0000 O   0  0
   11.4880    2.0890    0.0000 N   0  0
   14.3460    2.0890    0.0000 P   0  0
   14.7580    1.3750    0.0000 O   0  0
   15.0600    2.5020    0.0000 O   0  0
   13.9330    2.8040    0.0000 O   0  0
   10.7740    1.6770    0.0000 C   0  0
   10.7740    0.8520    0.0000 O   0  0
   11.4880    0.4390    0.0000 O   0  0
   21.4900    0.4390    0.0000 C   0  0
   20.7760    0.8520    0.0000 C   0  0
   20.0620    0.4390    0.0000 C   0  0
   19.3470    0.8520    0.0000 C   0  0
   18.6330    0.4390    0.0000 C   0  0
   17.9180    0.8520    0.0000 C   0  0
   17.2040    0.4390    0.0000 C   0  0
   16.4890    0.8520    0.0000 C   0  0
   15.7750    0.4390    0.0000 C   0  0
   15.0600    0.8520    0.0000 C   0  0
   14.3460    0.4390    0.0000 C   0  0
   13.6310    0.8520    0.0000 C   0  0
   12.9170    0.4390    0.0000 C   0  0
   22.2050    0.8520    0.0000 C   0  0
   22.9200    0.4390    0.0000 C   0  0
   10.0590    2.0890    0.0000 C   0  0
    9.3440    1.6770    0.0000 C   0  0
    8.6300    2.0890    0.0000 C   0  0
    7.9160    1.6770    0.0000 C   0  0
    7.2010    2.0890    0.0000 C   0  0
    6.4870    1.6770    0.0000 C   0  0
    5.7720    2.0890    0.0000 C   0  0
    5.0580    1.6770    0.0000 C   0  0
    4.3430    2.0890    0.0000 C   0  0
    3.6290    1.6770    0.0000 C   0  0
    2.9140    2.0890    0.0000 C   0  0
    2.2000    1.6770    0.0000 C   0  0
    1.4850    2.0890    0.0000 C   0  0
    0.7710    1.6770    0.0000 C   0  0
    0.0560    2.0890    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  5  1  0
  3 12  1  1
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
CerP(d18:1/16:0)
LMSP02050002

> <Source_Id>
HMDB10700
LMSP02050002

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
17307

> <Molecular_Formula>
C34H68NO6P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
617.478426

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   13.2060    2.4740    0.0000 C   0  0
   12.4920    2.0610    0.0000 C   0  0  1  0  0  0
   12.4920    1.2360    0.0000 C   0  0  2  0  0  0
   13.9210    2.0610    0.0000 O   0  0
   11.7770    2.4740    0.0000 N   0  0
   14.6350    2.4740    0.0000 P   0  0
   15.0480    1.7590    0.0000 O   0  0
   15.3500    2.8860    0.0000 O   0  0
   14.2230    3.1880    0.0000 O   0  0
   11.0630    2.0610    0.0000 C   0  0
   11.0630    1.2360    0.0000 O   0  0
   11.7770    0.8240    0.0000 O   0  0
   21.7800    0.8240    0.0000 C   0  0
   21.0650    1.2360    0.0000 C   0  0
   20.3510    0.8240    0.0000 C   0  0
   19.6360    1.2360    0.0000 C   0  0
   18.9220    0.8240    0.0000 C   0  0
   18.2080    1.2360    0.0000 C   0  0
   17.4930    0.8240    0.0000 C   0  0
   16.7780    1.2360    0.0000 C   0  0
   16.0640    0.8240    0.0000 C   0  0
   15.3500    1.2360    0.0000 C   0  0
   14.6350    0.8240    0.0000 C   0  0
   13.9210    1.2360    0.0000 C   0  0
   13.2060    0.8240    0.0000 C   0  0
   22.4940    1.2360    0.0000 C   0  0
   23.2090    0.8240    0.0000 C   0  0
   10.3480    2.4740    0.0000 C   0  0
    9.6340    2.0610    0.0000 C   0  0
    8.9190    2.4740    0.0000 C   0  0
    8.2050    2.0610    0.0000 C   0  0
    7.4900    2.4740    0.0000 C   0  0
    6.7760    2.0610    0.0000 C   0  0
    6.0620    2.4740    0.0000 C   0  0
    5.3470    2.0610    0.0000 C   0  0
    4.6320    2.4740    0.0000 C   0  0
    3.9180    2.0610    0.0000 C   0  0
    3.2040    2.4740    0.0000 C   0  0
    2.4890    2.0610    0.0000 C   0  0
    1.7750    2.4740    0.0000 C   0  0
    1.0600    2.0610    0.0000 C   0  0
    0.3460    2.4740    0.0000 C   0  0
   -1.0830    2.4740    0.0000 C   0  0
   -0.3690    2.0610    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  5  1  0
  3 12  1  1
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 43 44  1  0
M  END
> <Synonyms>
CerP(d18:1/18:0)
LMSP02050004

> <Source_Id>
HMDB10701
LMSP02050004

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
17308

> <Molecular_Formula>
C36H72NO6P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.509726

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   16.6970   -5.8620    0.0000 C   0  0
   15.9820   -6.2740    0.0000 C   0  0  1  0  0  0
   15.9820   -7.0990    0.0000 C   0  0  2  0  0  0
   17.4110   -6.2740    0.0000 O   0  0
   15.2680   -5.8620    0.0000 N   0  0
   18.1260   -5.8620    0.0000 P   0  0
   18.5380   -6.5760    0.0000 O   0  0
   18.8400   -5.4490    0.0000 O   0  0
   17.7130   -5.1470    0.0000 O   0  0
   14.5540   -6.2740    0.0000 C   0  0
   14.5540   -7.0990    0.0000 O   0  0
   15.2680   -7.5120    0.0000 O   0  0
   25.2700   -7.5120    0.0000 C   0  0
   24.5560   -7.0990    0.0000 C   0  0
   23.8420   -7.5120    0.0000 C   0  0
   23.1270   -7.0990    0.0000 C   0  0
   22.4130   -7.5120    0.0000 C   0  0
   21.6980   -7.0990    0.0000 C   0  0
   20.9840   -7.5120    0.0000 C   0  0
   20.2690   -7.0990    0.0000 C   0  0
   19.5550   -7.5120    0.0000 C   0  0
   18.8400   -7.0990    0.0000 C   0  0
   18.1260   -7.5120    0.0000 C   0  0
   17.4110   -7.0990    0.0000 C   0  0
   16.6970   -7.5120    0.0000 C   0  0
   25.9850   -7.0990    0.0000 C   0  0
   26.7000   -7.5120    0.0000 C   0  0
   13.8390   -5.8620    0.0000 C   0  0
   13.1240   -6.2740    0.0000 C   0  0
   12.4100   -5.8620    0.0000 C   0  0
   11.6960   -6.2740    0.0000 C   0  0
   10.9810   -5.8620    0.0000 C   0  0
   10.2670   -6.2740    0.0000 C   0  0
    9.5520   -5.8620    0.0000 C   0  0
    8.8380   -6.2740    0.0000 C   0  0
    8.1230   -5.8620    0.0000 C   0  0
    7.4090   -6.2740    0.0000 C   0  0
    6.6940   -5.8620    0.0000 C   0  0
    5.9800   -6.2740    0.0000 C   0  0
    5.2650   -5.8620    0.0000 C   0  0
    4.5510   -6.2740    0.0000 C   0  0
    3.8360   -5.8620    0.0000 C   0  0
    2.4080   -5.8620    0.0000 C   0  0
    3.1220   -6.2740    0.0000 C   0  0
    1.6930   -6.2740    0.0000 C   0  0
    0.9780   -5.8620    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  5  1  0
  3 12  1  1
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
M  END
> <Synonyms>
CerP(d18:1/20:0)
LMSP02050005

> <Source_Id>
HMDB10702
LMSP02050005

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
17309

> <Molecular_Formula>
C38H76NO6P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.541026

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   16.9560   -5.4820    0.0000 C   0  0
   16.2410   -5.8940    0.0000 C   0  0  1  0  0  0
   16.2410   -6.7190    0.0000 C   0  0  2  0  0  0
   17.6700   -5.8940    0.0000 O   0  0
   15.5270   -5.4820    0.0000 N   0  0
   18.3850   -5.4820    0.0000 P   0  0
   18.7970   -6.1960    0.0000 O   0  0
   19.0990   -5.0690    0.0000 O   0  0
   17.9720   -4.7670    0.0000 O   0  0
   14.8120   -5.8940    0.0000 C   0  0
   14.8120   -6.7190    0.0000 O   0  0
   15.5270   -7.1320    0.0000 O   0  0
   25.5300   -7.1320    0.0000 C   0  0
   24.8150   -6.7190    0.0000 C   0  0
   24.1010   -7.1320    0.0000 C   0  0
   23.3860   -6.7190    0.0000 C   0  0
   22.6720   -7.1320    0.0000 C   0  0
   21.9570   -6.7190    0.0000 C   0  0
   21.2430   -7.1320    0.0000 C   0  0
   20.5280   -6.7190    0.0000 C   0  0
   19.8140   -7.1320    0.0000 C   0  0
   19.0990   -6.7190    0.0000 C   0  0
   18.3850   -7.1320    0.0000 C   0  0
   17.6700   -6.7190    0.0000 C   0  0
   16.9560   -7.1320    0.0000 C   0  0
   26.2440   -6.7190    0.0000 C   0  0
   26.9580   -7.1320    0.0000 C   0  0
   14.0980   -5.4820    0.0000 C   0  0
   13.3840   -5.8940    0.0000 C   0  0
   12.6690   -5.4820    0.0000 C   0  0
   11.9550   -5.8940    0.0000 C   0  0
   11.2400   -5.4820    0.0000 C   0  0
   10.5260   -5.8940    0.0000 C   0  0
    9.8110   -5.4820    0.0000 C   0  0
    9.0970   -5.8940    0.0000 C   0  0
    8.3820   -5.4820    0.0000 C   0  0
    7.6680   -5.8940    0.0000 C   0  0
    6.9530   -5.4820    0.0000 C   0  0
    6.2390   -5.8940    0.0000 C   0  0
    5.5240   -5.4820    0.0000 C   0  0
    4.8100   -5.8940    0.0000 C   0  0
    4.0950   -5.4820    0.0000 C   0  0
    2.6660   -5.4820    0.0000 C   0  0
    3.3810   -5.8940    0.0000 C   0  0
    1.9520   -5.8940    0.0000 C   0  0
    1.2380   -5.4820    0.0000 C   0  0
    0.5230   -5.8940    0.0000 C   0  0
   -0.1910   -5.4820    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  5  1  0
  3 12  1  1
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
CerP(d18:1/22:0)
LMSP02050006

> <Source_Id>
HMDB10703
LMSP02050006

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
17310

> <Molecular_Formula>
C40H80NO6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.572326

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   22.0960   -5.6540    0.0000 C   0  0
   21.3820   -6.0660    0.0000 C   0  0  1  0  0  0
   21.3820   -6.8910    0.0000 C   0  0  2  0  0  0
   22.8110   -6.0660    0.0000 O   0  0
   20.6680   -5.6540    0.0000 N   0  0
   23.5260   -5.6540    0.0000 P   0  0
   23.9380   -6.3680    0.0000 O   0  0
   24.2400   -5.2410    0.0000 O   0  0
   23.1130   -4.9390    0.0000 O   0  0
   19.9530   -6.0660    0.0000 C   0  0
   19.9530   -6.8910    0.0000 O   0  0
   20.6680   -7.3040    0.0000 O   0  0
   30.6700   -7.3040    0.0000 C   0  0
   29.9560   -6.8910    0.0000 C   0  0
   29.2410   -7.3040    0.0000 C   0  0
   28.5270   -6.8910    0.0000 C   0  0
   27.8120   -7.3040    0.0000 C   0  0
   27.0980   -6.8910    0.0000 C   0  0
   26.3830   -7.3040    0.0000 C   0  0
   25.6690   -6.8910    0.0000 C   0  0
   24.9540   -7.3040    0.0000 C   0  0
   24.2400   -6.8910    0.0000 C   0  0
   23.5260   -7.3040    0.0000 C   0  0
   22.8110   -6.8910    0.0000 C   0  0
   22.0960   -7.3040    0.0000 C   0  0
   31.3850   -6.8910    0.0000 C   0  0
   32.0990   -7.3040    0.0000 C   0  0
   19.2390   -5.6540    0.0000 C   0  0
   18.5240   -6.0660    0.0000 C   0  0
   17.8100   -5.6540    0.0000 C   0  0
   17.0950   -6.0660    0.0000 C   0  0
   16.3810   -5.6540    0.0000 C   0  0
   15.6660   -6.0660    0.0000 C   0  0
   14.9520   -5.6540    0.0000 C   0  0
   14.2370   -6.0660    0.0000 C   0  0
   13.5230   -5.6540    0.0000 C   0  0
   12.8080   -6.0660    0.0000 C   0  0
   12.0940   -5.6540    0.0000 C   0  0
   11.3790   -6.0660    0.0000 C   0  0
   10.6650   -5.6540    0.0000 C   0  0
    9.9500   -6.0660    0.0000 C   0  0
    9.2360   -5.6540    0.0000 C   0  0
    8.5220   -6.0660    0.0000 C   0  0
    7.8070   -5.6540    0.0000 C   0  0
    7.0930   -6.0660    0.0000 C   0  0
    6.3780   -5.6540    0.0000 C   0  0
    5.6640   -6.0660    0.0000 C   0  0
    4.9490   -5.6540    0.0000 C   0  0
    4.2350   -6.0660    0.0000 C   0  0
    3.5200   -5.6540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  5  1  1
  3 12  1  1
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
CerP(d18:1/24:0)
LMSP02050008

> <Source_Id>
HMDB10704
LMSP02050008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/24:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
17311

> <Molecular_Formula>
C42H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.603626

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   19.6170  -10.7850    0.0000 C   0  0
   18.9020  -10.3720    0.0000 C   0  0  1  0  0  0
   18.9020   -9.5470    0.0000 C   0  0  2  0  0  0
   20.3310  -10.3720    0.0000 O   0  0
   18.1880  -10.7850    0.0000 N   0  0
   21.0460  -10.7850    0.0000 P   0  0
   21.4580  -10.0700    0.0000 O   0  0
   21.7600  -11.1970    0.0000 O   0  0
   20.6330  -11.4990    0.0000 O   0  0
   17.4730  -10.3720    0.0000 C   0  0
   17.4730   -9.5470    0.0000 O   0  0
   18.1880   -9.1350    0.0000 O   0  0
   23.9030   -1.7100    0.0000 C   0  0
   23.1890   -2.1220    0.0000 C   0  0
   23.1890   -2.9470    0.0000 C   0  0
   22.4740   -3.3600    0.0000 C   0  0
   22.4740   -4.1850    0.0000 C   0  0
   21.7600   -4.5970    0.0000 C   0  0
   21.7600   -5.4220    0.0000 C   0  0
   21.0460   -5.8350    0.0000 C   0  0
   21.0460   -6.6600    0.0000 C   0  0
   20.3310   -7.0720    0.0000 C   0  0
   20.3310   -7.8970    0.0000 C   0  0
   19.6170   -8.3100    0.0000 C   0  0
   19.6170   -9.1350    0.0000 C   0  0
   23.9030   -0.8850    0.0000 C   0  0
   24.6180   -0.4720    0.0000 C   0  0
   16.7590  -10.7850    0.0000 C   0  0
   16.0440  -10.3720    0.0000 C   0  0
   15.3300  -10.7850    0.0000 C   0  0
   14.6150  -10.3720    0.0000 C   0  0
   13.9010  -10.7850    0.0000 C   0  0
   13.1860  -10.3720    0.0000 C   0  0
   12.4720  -10.7850    0.0000 C   0  0
   11.7570  -10.3720    0.0000 C   0  0
   11.0430  -10.7850    0.0000 C   0  0
   10.3280  -10.3720    0.0000 C   0  0
    9.6140  -10.7850    0.0000 C   0  0
    8.9000  -10.3720    0.0000 C   0  0
    8.1850  -10.7850    0.0000 C   0  0
    7.4710  -10.3720    0.0000 C   0  0
    7.4710   -9.5470    0.0000 C   0  0
    8.1850   -9.1350    0.0000 C   0  0
    8.9000   -9.5470    0.0000 C   0  0
    9.6140   -9.1350    0.0000 C   0  0
   10.3280   -9.5470    0.0000 C   0  0
   11.0430   -9.1350    0.0000 C   0  0
   11.7570   -9.5470    0.0000 C   0  0
   12.4720   -9.1350    0.0000 C   0  0
   13.1860   -9.5470    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  5  1  6
  3 12  1  6
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
CerP(d18:1/24:1(15Z))
LMSP02050007

> <Source_Id>
HMDB10705
LMSP02050007

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
17312

> <Molecular_Formula>
C42H82NO6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.587976

$$$$

  SciTegic01210910592D

 52 51  0  0  1  0            999 V2000
   22.3320   -5.2780    0.0000 C   0  0
   21.6170   -5.6900    0.0000 C   0  0  1  0  0  0
   21.6170   -6.5160    0.0000 C   0  0  2  0  0  0
   23.0460   -5.6900    0.0000 O   0  0
   20.9030   -5.2780    0.0000 N   0  0
   23.7610   -5.2780    0.0000 P   0  0
   24.1730   -5.9920    0.0000 O   0  0
   24.4750   -4.8660    0.0000 O   0  0
   23.3480   -4.5640    0.0000 O   0  0
   20.1880   -5.6900    0.0000 C   0  0
   20.1880   -6.5160    0.0000 O   0  0
   20.9030   -6.9280    0.0000 O   0  0
   30.9050   -6.9280    0.0000 C   0  0
   30.1910   -6.5160    0.0000 C   0  0
   29.4760   -6.9280    0.0000 C   0  0
   28.7620   -6.5160    0.0000 C   0  0
   28.0480   -6.9280    0.0000 C   0  0
   27.3330   -6.5160    0.0000 C   0  0
   26.6180   -6.9280    0.0000 C   0  0
   25.9040   -6.5160    0.0000 C   0  0
   25.1900   -6.9280    0.0000 C   0  0
   24.4750   -6.5160    0.0000 C   0  0
   23.7610   -6.9280    0.0000 C   0  0
   23.0460   -6.5160    0.0000 C   0  0
   22.3320   -6.9280    0.0000 C   0  0
   31.6200   -6.5160    0.0000 C   0  0
   32.3340   -6.9280    0.0000 C   0  0
   19.4740   -5.2780    0.0000 C   0  0
   18.7590   -5.6900    0.0000 C   0  0
   18.0450   -5.2780    0.0000 C   0  0
   17.3300   -5.6900    0.0000 C   0  0
   16.6160   -5.2780    0.0000 C   0  0
   15.9020   -5.6900    0.0000 C   0  0
   15.1870   -5.2780    0.0000 C   0  0
   14.4720   -5.6900    0.0000 C   0  0
   13.7580   -5.2780    0.0000 C   0  0
   13.0440   -5.6900    0.0000 C   0  0
   12.3290   -5.2780    0.0000 C   0  0
   11.6150   -5.6900    0.0000 C   0  0
   10.9000   -5.2780    0.0000 C   0  0
   10.1860   -5.6900    0.0000 C   0  0
    9.4710   -5.2780    0.0000 C   0  0
    8.7570   -5.6900    0.0000 C   0  0
    8.0420   -5.2780    0.0000 C   0  0
    7.3280   -5.6900    0.0000 C   0  0
    6.6130   -5.2780    0.0000 C   0  0
    5.8990   -5.6900    0.0000 C   0  0
    5.1840   -5.2780    0.0000 C   0  0
    4.4700   -5.6900    0.0000 C   0  0
    3.7550   -5.2780    0.0000 C   0  0
    3.0410   -5.6900    0.0000 C   0  0
    2.3260   -5.2780    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  5  1  0
  3 12  1  1
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
CerP(d18:1/26:0)

> <Source_Id>
HMDB10706

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
CerP(d18:1/26:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
17313

> <Molecular_Formula>
C44H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.634926

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   15.8290  -17.1210    0.0000 C   0  0
   15.1140  -16.7080    0.0000 C   0  0  1  0  0  0
   15.1140  -15.8830    0.0000 C   0  0  2  0  0  0
   16.5430  -16.7080    0.0000 O   0  0
   14.4000  -17.1210    0.0000 N   0  0
   17.2580  -17.1210    0.0000 P   0  0
   17.6700  -16.4060    0.0000 O   0  0
   17.9720  -17.5330    0.0000 O   0  0
   16.8450  -17.8350    0.0000 O   0  0
   13.6850  -16.7080    0.0000 C   0  0
   13.6850  -15.8830    0.0000 O   0  0
   14.4000  -15.4710    0.0000 O   0  0
   20.1160   -8.0460    0.0000 C   0  0
   19.4010   -8.4580    0.0000 C   0  0
   19.4010   -9.2830    0.0000 C   0  0
   18.6870   -9.6960    0.0000 C   0  0
   18.6870  -10.5210    0.0000 C   0  0
   17.9720  -10.9330    0.0000 C   0  0
   17.9720  -11.7580    0.0000 C   0  0
   17.2580  -12.1710    0.0000 C   0  0
   17.2580  -12.9960    0.0000 C   0  0
   16.5430  -13.4080    0.0000 C   0  0
   16.5430  -14.2330    0.0000 C   0  0
   15.8290  -14.6460    0.0000 C   0  0
   15.8290  -15.4710    0.0000 C   0  0
   20.1160   -7.2210    0.0000 C   0  0
   20.8300   -6.8080    0.0000 C   0  0
   12.9710  -17.1210    0.0000 C   0  0
   12.2560  -16.7080    0.0000 C   0  0
   11.5420  -17.1210    0.0000 C   0  0
   10.8280  -16.7080    0.0000 C   0  0
   10.1130  -17.1210    0.0000 C   0  0
    9.3990  -16.7080    0.0000 C   0  0
    8.6840  -17.1210    0.0000 C   0  0
    7.9700  -16.7080    0.0000 C   0  0
    7.2550  -17.1210    0.0000 C   0  0
    6.5410  -16.7080    0.0000 C   0  0
    5.8260  -17.1210    0.0000 C   0  0
    5.1120  -16.7080    0.0000 C   0  0
    4.3970  -17.1210    0.0000 C   0  0
    3.6830  -16.7080    0.0000 C   0  0
    2.9680  -17.1210    0.0000 C   0  0
    2.2540  -16.7080    0.0000 C   0  0
    2.2540  -15.8830    0.0000 C   0  0
    2.9680  -15.4710    0.0000 C   0  0
    3.6830  -15.8830    0.0000 C   0  0
    4.3970  -15.4710    0.0000 C   0  0
    5.1120  -15.8830    0.0000 C   0  0
    5.8260  -15.4710    0.0000 C   0  0
    6.5410  -15.8830    0.0000 C   0  0
    7.2550  -15.4710    0.0000 C   0  0
    7.9700  -15.8830    0.0000 C   0  0
   20.8300   -5.9830    0.0000 C   0  0
   21.5450   -5.5710    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  5  1  6
  3 12  1  6
  3 25  1  0
  4  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
 10 28  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 53  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 54  1  0
M  END
> <Synonyms>
CerP(d18:1/26:1(17Z))
LMSP02050011

> <Source_Id>
HMDB10707
LMSP02050011

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CerP(d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
17314

> <Molecular_Formula>
C46H90NO6P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.650576

$$$$

  SciTegic01210910592D

 49 49  0  0  1  0            999 V2000
   16.9340   -5.9400    0.0000 O   0  0
   19.0770   -4.7020    0.0000 C   0  0  1  0  0  0
   18.3620   -4.2900    0.0000 C   0  0  1  0  0  0
   17.6480   -4.7020    0.0000 C   0  0  2  0  0  0
   19.0770   -5.5280    0.0000 O   0  0
   17.6480   -5.5280    0.0000 C   0  0  2  0  0  0
   18.3620   -5.9400    0.0000 C   0  0  1  0  0  0
   18.3620   -3.4650    0.0000 O   0  0
   16.9340   -4.2900    0.0000 O   0  0
   18.3620   -6.7650    0.0000 C   0  0
   17.6480   -7.1780    0.0000 O   0  0
   19.7910   -4.2900    0.0000 O   0  0
   20.5060   -4.7020    0.0000 C   0  0
   21.2200   -4.2900    0.0000 C   0  0
   21.2200   -3.4650    0.0000 C   0  0
   21.9350   -3.0520    0.0000 C   0  0
   21.9350   -4.7020    0.0000 N   0  0
   22.6490   -4.2900    0.0000 C   0  0
   22.6490   -3.4650    0.0000 O   0  0
   20.5060   -3.0520    0.0000 O   0  0
   21.9350   -2.2280    0.0000 C   0  0
   21.2200   -1.8150    0.0000 C   0  0
   20.5060   -2.2280    0.0000 C   0  0
   19.7910   -1.8150    0.0000 C   0  0
   19.0770   -2.2280    0.0000 C   0  0
   18.3620   -1.8150    0.0000 C   0  0
   17.6480   -2.2280    0.0000 C   0  0
   16.9340   -1.8150    0.0000 C   0  0
   16.2190   -2.2280    0.0000 C   0  0
   15.5050   -1.8150    0.0000 C   0  0
   14.7900   -2.2280    0.0000 C   0  0
   14.0760   -1.8150    0.0000 C   0  0
   13.3610   -2.2280    0.0000 C   0  0
   12.6470   -1.8150    0.0000 C   0  0
   23.3640   -4.7020    0.0000 C   0  0
   24.0780   -4.2900    0.0000 C   0  0
   24.7930   -4.7020    0.0000 C   0  0
   25.5070   -4.2900    0.0000 C   0  0
   26.2220   -4.7020    0.0000 C   0  0
   26.9360   -4.2900    0.0000 C   0  0
   27.6510   -4.7020    0.0000 C   0  0
   28.3650   -4.2900    0.0000 C   0  0
   29.0800   -4.7020    0.0000 C   0  0
   29.7940   -4.2900    0.0000 C   0  0
   30.5080   -4.7020    0.0000 C   0  0
   31.2230   -4.2900    0.0000 C   0  0
   31.9370   -4.7020    0.0000 C   0  0
   32.6520   -4.2900    0.0000 C   0  0
   33.3660   -4.7020    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/16:0)

> <Source_Id>
HMDB10708

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/16:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
17315

> <Molecular_Formula>
C40H77NO8

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.564919

$$$$

  SciTegic01210910592D

 51 51  0  0  1  0            999 V2000
   17.8520   -5.9970    0.0000 O   0  0
   19.9950   -4.7600    0.0000 C   0  0  1  0  0  0
   19.2810   -4.3470    0.0000 C   0  0  1  0  0  0
   18.5660   -4.7600    0.0000 C   0  0  2  0  0  0
   19.9950   -5.5840    0.0000 O   0  0
   18.5660   -5.5840    0.0000 C   0  0  2  0  0  0
   19.2810   -5.9970    0.0000 C   0  0  1  0  0  0
   19.2810   -3.5220    0.0000 O   0  0
   17.8520   -4.3470    0.0000 O   0  0
   19.2810   -6.8220    0.0000 C   0  0
   18.5660   -7.2340    0.0000 O   0  0
   20.7100   -4.3470    0.0000 O   0  0
   21.4240   -4.7600    0.0000 C   0  0
   22.1380   -4.3470    0.0000 C   0  0
   22.1380   -3.5220    0.0000 C   0  0
   22.8530   -3.1100    0.0000 C   0  0
   22.8530   -4.7600    0.0000 N   0  0
   23.5670   -4.3470    0.0000 C   0  0
   23.5670   -3.5220    0.0000 O   0  0
   21.4240   -3.1100    0.0000 O   0  0
   22.8530   -2.2840    0.0000 C   0  0
   22.1380   -1.8720    0.0000 C   0  0
   21.4240   -2.2840    0.0000 C   0  0
   20.7100   -1.8720    0.0000 C   0  0
   19.9950   -2.2840    0.0000 C   0  0
   19.2810   -1.8720    0.0000 C   0  0
   18.5660   -2.2840    0.0000 C   0  0
   17.8520   -1.8720    0.0000 C   0  0
   17.1370   -2.2840    0.0000 C   0  0
   16.4230   -1.8720    0.0000 C   0  0
   15.7080   -2.2840    0.0000 C   0  0
   14.9940   -1.8720    0.0000 C   0  0
   14.2790   -2.2840    0.0000 C   0  0
   13.5650   -1.8720    0.0000 C   0  0
   24.2820   -4.7600    0.0000 C   0  0
   24.9960   -4.3470    0.0000 C   0  0
   25.7110   -4.7600    0.0000 C   0  0
   26.4250   -4.3470    0.0000 C   0  0
   27.1400   -4.7600    0.0000 C   0  0
   27.8540   -4.3470    0.0000 C   0  0
   28.5690   -4.7600    0.0000 C   0  0
   29.2830   -4.3470    0.0000 C   0  0
   29.9980   -4.7600    0.0000 C   0  0
   30.7120   -4.3470    0.0000 C   0  0
   31.4270   -4.7600    0.0000 C   0  0
   32.1410   -4.3470    0.0000 C   0  0
   32.8560   -4.7600    0.0000 C   0  0
   33.5700   -4.3470    0.0000 C   0  0
   34.2840   -4.7600    0.0000 C   0  0
   34.9990   -4.3470    0.0000 C   0  0
   35.7140   -4.7600    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/18:0)

> <Source_Id>
HMDB10709

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
17316

> <Molecular_Formula>
C42H81NO8

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.596219

$$$$

  SciTegic01210910592D

 53 53  0  0  1  0            999 V2000
   18.8080   -6.0510    0.0000 O   0  0
   20.9520   -4.8130    0.0000 C   0  0  1  0  0  0
   20.2370   -4.4010    0.0000 C   0  0  1  0  0  0
   19.5230   -4.8130    0.0000 C   0  0  2  0  0  0
   20.9520   -5.6380    0.0000 O   0  0
   19.5230   -5.6380    0.0000 C   0  0  2  0  0  0
   20.2370   -6.0510    0.0000 C   0  0  1  0  0  0
   20.2370   -3.5760    0.0000 O   0  0
   18.8080   -4.4010    0.0000 O   0  0
   20.2370   -6.8760    0.0000 C   0  0
   19.5230   -7.2880    0.0000 O   0  0
   21.6660   -4.4010    0.0000 O   0  0
   22.3810   -4.8130    0.0000 C   0  0
   23.0950   -4.4010    0.0000 C   0  0
   23.0950   -3.5760    0.0000 C   0  0
   23.8100   -3.1630    0.0000 C   0  0
   23.8100   -4.8130    0.0000 N   0  0
   24.5240   -4.4010    0.0000 C   0  0
   24.5240   -3.5760    0.0000 O   0  0
   22.3810   -3.1630    0.0000 O   0  0
   23.8100   -2.3380    0.0000 C   0  0
   23.0950   -1.9260    0.0000 C   0  0
   22.3810   -2.3380    0.0000 C   0  0
   21.6660   -1.9260    0.0000 C   0  0
   20.9520   -2.3380    0.0000 C   0  0
   20.2370   -1.9260    0.0000 C   0  0
   19.5230   -2.3380    0.0000 C   0  0
   18.8080   -1.9260    0.0000 C   0  0
   18.0940   -2.3380    0.0000 C   0  0
   17.3790   -1.9260    0.0000 C   0  0
   16.6650   -2.3380    0.0000 C   0  0
   15.9500   -1.9260    0.0000 C   0  0
   15.2360   -2.3380    0.0000 C   0  0
   14.5220   -1.9260    0.0000 C   0  0
   25.2390   -4.8130    0.0000 C   0  0
   25.9530   -4.4010    0.0000 C   0  0
   26.6680   -4.8130    0.0000 C   0  0
   27.3820   -4.4010    0.0000 C   0  0
   28.0960   -4.8130    0.0000 C   0  0
   28.8110   -4.4010    0.0000 C   0  0
   29.5250   -4.8130    0.0000 C   0  0
   30.2400   -4.4010    0.0000 C   0  0
   30.9540   -4.8130    0.0000 C   0  0
   31.6690   -4.4010    0.0000 C   0  0
   32.3830   -4.8130    0.0000 C   0  0
   33.0980   -4.4010    0.0000 C   0  0
   33.8120   -4.8130    0.0000 C   0  0
   34.5270   -4.4010    0.0000 C   0  0
   35.2410   -4.8130    0.0000 C   0  0
   35.9560   -4.4010    0.0000 C   0  0
   36.6700   -4.8130    0.0000 C   0  0
   37.3850   -4.4010    0.0000 C   0  0
   38.0990   -4.8130    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/20:0)

> <Source_Id>
HMDB10710

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/20:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
17317

> <Molecular_Formula>
C44H85NO8

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.627519

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   19.7990   -6.1020    0.0000 O   0  0
   21.9430   -4.8640    0.0000 C   0  0  1  0  0  0
   21.2280   -4.4520    0.0000 C   0  0  1  0  0  0
   20.5140   -4.8640    0.0000 C   0  0  2  0  0  0
   21.9430   -5.6890    0.0000 O   0  0
   20.5140   -5.6890    0.0000 C   0  0  2  0  0  0
   21.2280   -6.1020    0.0000 C   0  0  1  0  0  0
   21.2280   -3.6260    0.0000 O   0  0
   19.7990   -4.4520    0.0000 O   0  0
   21.2280   -6.9260    0.0000 C   0  0
   20.5140   -7.3390    0.0000 O   0  0
   22.6570   -4.4520    0.0000 O   0  0
   23.3720   -4.8640    0.0000 C   0  0
   24.0860   -4.4520    0.0000 C   0  0
   24.0860   -3.6260    0.0000 C   0  0
   24.8010   -3.2140    0.0000 C   0  0
   24.8010   -4.8640    0.0000 N   0  0
   25.5150   -4.4520    0.0000 C   0  0
   25.5150   -3.6260    0.0000 O   0  0
   23.3720   -3.2140    0.0000 O   0  0
   24.8010   -2.3890    0.0000 C   0  0
   24.0860   -1.9760    0.0000 C   0  0
   23.3720   -2.3890    0.0000 C   0  0
   22.6570   -1.9760    0.0000 C   0  0
   21.9430   -2.3890    0.0000 C   0  0
   21.2280   -1.9760    0.0000 C   0  0
   20.5140   -2.3890    0.0000 C   0  0
   19.7990   -1.9760    0.0000 C   0  0
   19.0850   -2.3890    0.0000 C   0  0
   18.3700   -1.9760    0.0000 C   0  0
   17.6560   -2.3890    0.0000 C   0  0
   16.9420   -1.9760    0.0000 C   0  0
   16.2270   -2.3890    0.0000 C   0  0
   15.5120   -1.9760    0.0000 C   0  0
   26.2300   -4.8640    0.0000 C   0  0
   26.9440   -4.4520    0.0000 C   0  0
   27.6590   -4.8640    0.0000 C   0  0
   28.3730   -4.4520    0.0000 C   0  0
   29.0880   -4.8640    0.0000 C   0  0
   29.8020   -4.4520    0.0000 C   0  0
   30.5160   -4.8640    0.0000 C   0  0
   31.2310   -4.4520    0.0000 C   0  0
   31.9450   -4.8640    0.0000 C   0  0
   32.6600   -4.4520    0.0000 C   0  0
   33.3740   -4.8640    0.0000 C   0  0
   34.0890   -4.4520    0.0000 C   0  0
   34.8030   -4.8640    0.0000 C   0  0
   35.5180   -4.4520    0.0000 C   0  0
   36.2320   -4.8640    0.0000 C   0  0
   36.9470   -4.4520    0.0000 C   0  0
   37.6610   -4.8640    0.0000 C   0  0
   38.3760   -4.4520    0.0000 C   0  0
   39.0900   -4.8640    0.0000 C   0  0
   39.8050   -4.4520    0.0000 C   0  0
   40.5190   -4.8640    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/22:0)

> <Source_Id>
HMDB10711

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/22:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC

> <MMDid>
17318

> <Molecular_Formula>
C46H89NO8

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.658819

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
   17.4580   -2.5480    0.0000 O   0  0
   19.6010   -3.7860    0.0000 C   0  0  1  0  0  0
   19.6010   -2.9610    0.0000 C   0  0  1  0  0  0
   18.8870   -2.5480    0.0000 C   0  0  2  0  0  0
   18.8870   -4.1980    0.0000 O   0  0
   18.1720   -2.9610    0.0000 C   0  0  2  0  0  0
   18.1720   -3.7860    0.0000 C   0  0  1  0  0  0
   20.3160   -2.5480    0.0000 O   0  0
   18.8870   -1.7230    0.0000 O   0  0
   17.4580   -4.1980    0.0000 C   0  0
   16.7430   -3.7860    0.0000 O   0  0
   20.3160   -4.1980    0.0000 O   0  0
   21.0300   -3.7860    0.0000 C   0  0
   21.7450   -4.1980    0.0000 C   0  0
   21.7450   -5.0230    0.0000 C   0  0
   22.4590   -5.4360    0.0000 C   0  0
   22.4590   -3.7860    0.0000 N   0  0
   23.1740   -4.1980    0.0000 C   0  0
   23.1740   -5.0230    0.0000 O   0  0
   21.0300   -5.4360    0.0000 O   0  0
   22.4590   -6.2610    0.0000 C   0  0
   21.7450   -6.6730    0.0000 C   0  0
   21.7450   -7.4980    0.0000 C   0  0
   21.0300   -7.9110    0.0000 C   0  0
   21.0300   -8.7360    0.0000 C   0  0
   20.3160   -9.1480    0.0000 C   0  0
   20.3160   -9.9730    0.0000 C   0  0
   19.6010  -10.3860    0.0000 C   0  0
   19.6010  -11.2110    0.0000 C   0  0
   18.8870  -11.6230    0.0000 C   0  0
   18.8870  -12.4480    0.0000 C   0  0
   18.1720  -12.8610    0.0000 C   0  0
   18.1720  -13.6860    0.0000 C   0  0
   17.4580  -14.0980    0.0000 C   0  0
   23.8880   -3.7860    0.0000 C   0  0
   24.6020   -4.1980    0.0000 C   0  0
   25.3170   -3.7860    0.0000 C   0  0
   26.0310   -4.1980    0.0000 C   0  0
   26.7460   -3.7860    0.0000 C   0  0
   27.4600   -4.1980    0.0000 C   0  0
   28.1750   -3.7860    0.0000 C   0  0
   28.8890   -4.1980    0.0000 C   0  0
   29.6040   -3.7860    0.0000 C   0  0
   30.3180   -4.1980    0.0000 C   0  0
   31.0330   -3.7860    0.0000 C   0  0
   31.7470   -4.1980    0.0000 C   0  0
   32.4620   -3.7860    0.0000 C   0  0
   33.1760   -4.1980    0.0000 C   0  0
   33.1760   -5.0230    0.0000 C   0  0
   32.4620   -5.4360    0.0000 C   0  0
   31.7470   -5.0230    0.0000 C   0  0
   31.0330   -5.4360    0.0000 C   0  0
   30.3180   -5.0230    0.0000 C   0  0
   29.6040   -5.4360    0.0000 C   0  0
   28.8890   -5.0230    0.0000 C   0  0
   28.1750   -5.4360    0.0000 C   0  0
   27.4600   -5.0230    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/24:1(15Z))

> <Source_Id>
HMDB10712

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/24:1(15Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
17319

> <Molecular_Formula>
C48H91NO8

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.674469

$$$$

  SciTegic01210910592D

 59 59  0  0  1  0            999 V2000
   17.6310   -2.0690    0.0000 O   0  0
   19.7740   -3.3070    0.0000 C   0  0  1  0  0  0
   19.7740   -2.4820    0.0000 C   0  0  1  0  0  0
   19.0600   -2.0690    0.0000 C   0  0  2  0  0  0
   19.0600   -3.7190    0.0000 O   0  0
   18.3450   -2.4820    0.0000 C   0  0  2  0  0  0
   18.3450   -3.3070    0.0000 C   0  0  1  0  0  0
   20.4890   -2.0690    0.0000 O   0  0
   19.0600   -1.2440    0.0000 O   0  0
   17.6310   -3.7190    0.0000 C   0  0
   16.9160   -3.3070    0.0000 O   0  0
   20.4890   -3.7190    0.0000 O   0  0
   21.2030   -3.3070    0.0000 C   0  0
   21.9180   -3.7190    0.0000 C   0  0
   21.9180   -4.5440    0.0000 C   0  0
   22.6320   -4.9570    0.0000 C   0  0
   22.6320   -3.3070    0.0000 N   0  0
   23.3460   -3.7190    0.0000 C   0  0
   23.3460   -4.5440    0.0000 O   0  0
   21.2030   -4.9570    0.0000 O   0  0
   22.6320   -5.7820    0.0000 C   0  0
   21.9180   -6.1940    0.0000 C   0  0
   21.9180   -7.0190    0.0000 C   0  0
   21.2030   -7.4320    0.0000 C   0  0
   21.2030   -8.2570    0.0000 C   0  0
   20.4890   -8.6690    0.0000 C   0  0
   20.4890   -9.4940    0.0000 C   0  0
   19.7740   -9.9070    0.0000 C   0  0
   19.7740  -10.7320    0.0000 C   0  0
   19.0600  -11.1440    0.0000 C   0  0
   19.0600  -11.9690    0.0000 C   0  0
   18.3450  -12.3820    0.0000 C   0  0
   18.3450  -13.2070    0.0000 C   0  0
   17.6310  -13.6190    0.0000 C   0  0
   24.0610   -3.3070    0.0000 C   0  0
   24.7760   -3.7190    0.0000 C   0  0
   25.4900   -3.3070    0.0000 C   0  0
   26.2040   -3.7190    0.0000 C   0  0
   26.9190   -3.3070    0.0000 C   0  0
   27.6330   -3.7190    0.0000 C   0  0
   28.3480   -3.3070    0.0000 C   0  0
   29.0620   -3.7190    0.0000 C   0  0
   29.7770   -3.3070    0.0000 C   0  0
   30.4910   -3.7190    0.0000 C   0  0
   31.2060   -3.3070    0.0000 C   0  0
   31.9200   -3.7190    0.0000 C   0  0
   32.6350   -3.3070    0.0000 C   0  0
   33.3490   -3.7190    0.0000 C   0  0
   34.0640   -3.3070    0.0000 C   0  0
   34.7780   -3.7190    0.0000 C   0  0
   34.7780   -4.5440    0.0000 C   0  0
   34.0640   -4.9570    0.0000 C   0  0
   33.3490   -4.5440    0.0000 C   0  0
   32.6350   -4.9570    0.0000 C   0  0
   31.9200   -4.5440    0.0000 C   0  0
   31.2060   -4.9570    0.0000 C   0  0
   30.4910   -4.5440    0.0000 C   0  0
   29.7770   -4.9570    0.0000 C   0  0
   29.0620   -4.5440    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/26:1(17Z))

> <Source_Id>
HMDB10713

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/26:1(17Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
17320

> <Molecular_Formula>
C50H95NO8

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.705769

$$$$

  SciTegic01210910592D

 51 51  0  0  1  0            999 V2000
   17.5700   -4.0660    0.0000 O   0  0
   19.7140   -5.3030    0.0000 C   0  0  1  0  0  0
   19.7140   -4.4780    0.0000 C   0  0  1  0  0  0
   18.9990   -4.0660    0.0000 C   0  0  2  0  0  0
   18.9990   -5.7160    0.0000 O   0  0
   18.2850   -4.4780    0.0000 C   0  0  2  0  0  0
   18.2850   -5.3030    0.0000 C   0  0  1  0  0  0
   20.4280   -4.0660    0.0000 O   0  0
   18.9990   -3.2410    0.0000 O   0  0
   17.5700   -5.7160    0.0000 C   0  0
   16.8560   -5.3030    0.0000 O   0  0
   20.4280   -5.7160    0.0000 O   0  0
   21.1420   -5.3030    0.0000 C   0  0
   21.8570   -5.7160    0.0000 C   0  0
   21.8570   -6.5410    0.0000 C   0  0
   22.5710   -6.9530    0.0000 C   0  0
   22.5710   -5.3030    0.0000 N   0  0
   23.2860   -5.7160    0.0000 C   0  0
   23.2860   -6.5410    0.0000 O   0  0
   21.1420   -6.9530    0.0000 O   0  0
   22.5710   -7.7780    0.0000 C   0  0
   21.8570   -8.1910    0.0000 C   0  0
   21.8570   -9.0160    0.0000 C   0  0
   21.1420   -9.4280    0.0000 C   0  0
   21.1420  -10.2530    0.0000 C   0  0
   20.4280  -10.6660    0.0000 C   0  0
   20.4280  -11.4910    0.0000 C   0  0
   19.7140  -11.9030    0.0000 C   0  0
   19.7140  -12.7280    0.0000 C   0  0
   18.9990  -13.1410    0.0000 C   0  0
   18.9990  -13.9660    0.0000 C   0  0
   18.2850  -14.3780    0.0000 C   0  0
   18.2850  -15.2030    0.0000 C   0  0
   17.5700  -15.6160    0.0000 C   0  0
   24.0000   -5.3030    0.0000 C   0  0
   24.7150   -5.7160    0.0000 C   0  0
   25.4290   -5.3030    0.0000 C   0  0
   26.1440   -5.7160    0.0000 C   0  0
   26.8580   -5.3030    0.0000 C   0  0
   27.5730   -5.7160    0.0000 C   0  0
   28.2870   -5.3030    0.0000 C   0  0
   29.0020   -5.7160    0.0000 C   0  0
   29.0020   -6.5410    0.0000 C   0  0
   28.2870   -6.9530    0.0000 C   0  0
   27.5730   -6.5410    0.0000 C   0  0
   26.8580   -6.9530    0.0000 C   0  0
   26.1440   -6.5410    0.0000 C   0  0
   25.4290   -6.9530    0.0000 C   0  0
   24.7150   -6.5410    0.0000 C   0  0
   24.0000   -6.9530    0.0000 C   0  0
   24.0000   -7.7780    0.0000 C   0  0
  6  1  1  6
  2  3  1  0
  2  5  1  0
  2 12  1  6
  3  4  1  0
  3  8  1  1
  4  6  1  0
  4  9  1  6
  5  7  1  0
  6  7  1  0
  7 10  1  6
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 15 20  1  0
 16 21  2  0
 17 18  1  0
 18 19  2  0
 18 35  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
Galactosylceramide (d18:1/18:1(9Z))

> <Source_Id>
HMDB10714

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Galactosylceramide (d18:1/18:1(9Z))

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17321

> <Molecular_Formula>
C42H79NO8

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.580569

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    9.5240   -7.0200    0.0000 C   0  0
   10.2380   -6.6070    0.0000 C   0  0
   10.9520   -7.0200    0.0000 C   0  0
   11.6670   -6.6070    0.0000 C   0  0  2  0  0  0
   12.3810   -7.0200    0.0000 C   0  0
   13.0960   -6.6070    0.0000 C   0  0
   13.0960   -5.7820    0.0000 O   0  0
   13.8100   -7.0200    0.0000 O   0  0
   11.6670   -5.7820    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <Synonyms>
(R)-3-Hydroxyhexanoic acid

> <Source_Id>
HMDB10718

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxyhexanoic acid

> <Canonical_Smiles>
CCC[C@@H](O)CC(=O)O

> <MMDid>
17322

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   12.5210   -9.2530    0.0000 C   0  0
   13.2350   -9.6660    0.0000 C   0  0
   13.9500   -9.2530    0.0000 C   0  0
   14.6640   -9.6660    0.0000 C   0  0
   15.3790   -9.2530    0.0000 C   0  0
   16.0930   -9.6660    0.0000 C   0  0
   16.8080   -9.2530    0.0000 O   0  0
   16.0930  -10.4910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <Synonyms>
trans-Hex-2-enoic acid
LMFA01030008

> <Source_Id>
HMDB10719
LMFA01030008

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-Hex-2-enoic acid

> <Canonical_Smiles>
CCC\C=C\C(=O)O

> <MMDid>
17323

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   12.1420   -6.7270    0.0000 C   0  0
   11.4270   -7.1390    0.0000 O   0  0
   12.1420   -5.9020    0.0000 O   0  0
   16.4280   -6.7270    0.0000 C   0  0
   15.7140   -7.1390    0.0000 C   0  0
   15.0000   -6.7270    0.0000 C   0  0
   14.2850   -7.1390    0.0000 C   0  0
   13.5710   -6.7270    0.0000 C   0  0
   12.8560   -7.1390    0.0000 C   0  0
   17.1430   -7.1390    0.0000 C   0  0
   13.5710   -5.9020    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  9  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  2  0
M  END
> <Synonyms>
3-Oxo-Octanoic acid
LMFA01060017

> <Source_Id>
HMDB10721
LMFA01060017

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxo-Octanoic acid

> <Canonical_Smiles>
CCCCCC(=O)CC(=O)O

> <MMDid>
17324

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   12.0710   -6.6990    0.0000 C   0  0
   11.3560   -7.1110    0.0000 O   0  0
   12.0710   -5.8740    0.0000 O   0  0
   16.3580   -6.6990    0.0000 C   0  0
   15.6430   -7.1110    0.0000 C   0  0
   14.9290   -6.6990    0.0000 C   0  0
   14.2140   -7.1110    0.0000 C   0  0
   13.5000   -6.6990    0.0000 C   0  0  2  0  0  0
   12.7850   -7.1110    0.0000 C   0  0
   17.0720   -7.1110    0.0000 C   0  0
   13.5000   -5.8740    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  9  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  6
M  END
> <Synonyms>
(R)-3-Hydroxyoctanoic acid
LMFA01050314

> <Source_Id>
HMDB10722
LMFA01050314

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxyoctanoic acid

> <Canonical_Smiles>
CCCCC[C@@H](O)CC(=O)O

> <MMDid>
17325

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   15.3640   -7.5150    0.0000 C   0  0
   16.0780   -7.9280    0.0000 C   0  0
   16.7930   -7.5150    0.0000 C   0  0
   17.5070   -7.9280    0.0000 C   0  0
   18.2220   -7.5150    0.0000 C   0  0
   18.9360   -7.9280    0.0000 C   0  0
   19.6510   -7.5150    0.0000 C   0  0
   20.3650   -7.9280    0.0000 C   0  0
   21.0800   -7.5150    0.0000 C   0  0
   21.0800   -6.6900    0.0000 O   0  0
   21.7940   -7.9280    0.0000 O   0  0
   19.6510   -6.6900    0.0000 O   0  0
   14.6500   -7.9280    0.0000 C   0  0
  1  2  1  0
  1 13  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
3-Oxodecanoic acid
LMFA01060028

> <Source_Id>
HMDB10724
LMFA01060028

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxodecanoic acid

> <Canonical_Smiles>
CCCCCCCC(=O)CC(=O)O

> <MMDid>
17326

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   15.5640   -8.0490    0.0000 C   0  0
   16.2780   -8.4610    0.0000 C   0  0
   16.9920   -8.0490    0.0000 C   0  0
   17.7070   -8.4610    0.0000 C   0  0
   18.4210   -8.0490    0.0000 C   0  0
   19.1360   -8.4610    0.0000 C   0  0
   19.8500   -8.0490    0.0000 C   0  0  2  0  0  0
   20.5650   -8.4610    0.0000 C   0  0
   21.2790   -8.0490    0.0000 C   0  0
   21.2790   -7.2240    0.0000 O   0  0
   21.9940   -8.4610    0.0000 O   0  0
   19.8500   -7.2240    0.0000 O   0  0
   14.8490   -8.4610    0.0000 C   0  0
  1  2  1  0
  1 13  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
(R)-3-Hydroxydecanoic acid
LMFA01050245

> <Source_Id>
HMDB10725
LMFA01050245

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxydecanoic acid

> <Canonical_Smiles>
CCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
17327

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   13.7540   -8.3210    0.0000 C   0  0
   14.4680   -7.9090    0.0000 C   0  0
   15.1830   -8.3210    0.0000 C   0  0
   15.8980   -7.9090    0.0000 C   0  0
   16.6120   -8.3210    0.0000 C   0  0
   17.3260   -7.9090    0.0000 C   0  0
   18.0410   -8.3210    0.0000 C   0  0
   18.7550   -7.9090    0.0000 C   0  0
   19.4700   -8.3210    0.0000 C   0  0
   20.1840   -7.9090    0.0000 O   0  0
   19.4700   -9.1460    0.0000 O   0  0
   13.0400   -7.9090    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
trans-Dec-2-enoic acid
LMFA01030029

> <Source_Id>
HMDB10726
LMFA01030029

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-Dec-2-enoic acid

> <Canonical_Smiles>
CCCCCCC\C=C\C(=O)O

> <MMDid>
17328

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   20.2410   -7.9400    0.0000 C   0  0
   19.5270   -8.3520    0.0000 C   0  0
   18.8120   -7.9400    0.0000 C   0  0
   18.0980   -8.3520    0.0000 C   0  0
   17.3830   -7.9400    0.0000 C   0  0
   16.6690   -8.3520    0.0000 C   0  0
   15.9540   -7.9400    0.0000 C   0  0  2  0  0  0
   15.2400   -8.3520    0.0000 C   0  0
   14.5250   -7.9400    0.0000 C   0  0
   13.8110   -8.3520    0.0000 O   0  0
   14.5250   -7.1150    0.0000 O   0  0
   20.9560   -8.3520    0.0000 C   0  0
   21.6700   -7.9400    0.0000 C   0  0
   22.3850   -8.3520    0.0000 C   0  0
   15.9540   -7.1150    0.0000 O   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
(R)-3-Hydroxydodecanoic acid
LMFA01050251

> <Source_Id>
HMDB10728
LMFA01050251

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxydodecanoic acid

> <Canonical_Smiles>
CCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
17329

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   14.8720   -6.8470    0.0000 C   0  0
   14.1570   -7.2590    0.0000 C   0  0
   13.4430   -6.8470    0.0000 C   0  0
   12.7280   -7.2590    0.0000 C   0  0
   12.0140   -6.8470    0.0000 C   0  0
   11.3000   -7.2590    0.0000 C   0  0
   10.5850   -6.8470    0.0000 C   0  0
    9.8700   -7.2590    0.0000 C   0  0
    9.1560   -6.8470    0.0000 C   0  0
    8.4420   -7.2590    0.0000 O   0  0
    9.1560   -6.0220    0.0000 O   0  0
   15.5860   -7.2590    0.0000 C   0  0
   16.3010   -6.8470    0.0000 C   0  0
   17.0150   -7.2590    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
trans-Dodec-2-enoic acid
LMFA01030037

> <Source_Id>
HMDB10729
LMFA01030037

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-Dodec-2-enoic acid

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)O

> <MMDid>
17330

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   23.2330   -9.1840    0.0000 C   0  0
   22.5180   -9.5960    0.0000 C   0  0
   21.8040   -9.1840    0.0000 C   0  0
   21.0890   -9.5960    0.0000 C   0  0
   20.3750   -9.1840    0.0000 C   0  0
   19.6600   -9.5960    0.0000 C   0  0
   18.9460   -9.1840    0.0000 C   0  0
   18.2310   -9.5960    0.0000 C   0  0
   17.5170   -9.1840    0.0000 C   0  0
   16.8020   -9.5960    0.0000 O   0  0
   17.5170   -8.3590    0.0000 O   0  0
   23.9470   -9.5960    0.0000 C   0  0
   24.6620   -9.1840    0.0000 C   0  0
   25.3760   -9.5960    0.0000 C   0  0
   18.9460   -8.3590    0.0000 O   0  0
   26.0910   -9.1840    0.0000 C   0  0
   26.8050   -9.5960    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Synonyms>
3-Oxo-tetradecanoic acid
LMFA01060099

> <Source_Id>
HMDB10730
LMFA01060099

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxo-tetradecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
17331

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
   20.9330   -7.3510    0.0000 C   0  0
   20.2190   -7.7630    0.0000 C   0  0
   19.5040   -7.3510    0.0000 C   0  0
   18.7900   -7.7630    0.0000 C   0  0
   18.0760   -7.3510    0.0000 C   0  0
   17.3610   -7.7630    0.0000 C   0  0
   16.6460   -7.3510    0.0000 C   0  0  2  0  0  0
   15.9320   -7.7630    0.0000 C   0  0
   15.2180   -7.3510    0.0000 C   0  0
   14.5030   -7.7630    0.0000 O   0  0
   15.2180   -6.5260    0.0000 O   0  0
   21.6480   -7.7630    0.0000 C   0  0
   22.3620   -7.3510    0.0000 C   0  0
   23.0770   -7.7630    0.0000 C   0  0
   16.6460   -6.5260    0.0000 O   0  0
   23.7910   -7.3510    0.0000 C   0  0
   24.5060   -7.7630    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Synonyms>
(R)-3-Hydroxy-tetradecanoic acid
LMFA01050322

> <Source_Id>
HMDB10731
LMFA01050322

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxy-tetradecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
17332

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.8230   -7.2110    0.0000 C   0  0
   14.1090   -7.6240    0.0000 C   0  0
   13.3940   -7.2110    0.0000 C   0  0
   12.6800   -7.6240    0.0000 C   0  0
   11.9650   -7.2110    0.0000 C   0  0
   11.2510   -7.6240    0.0000 C   0  0
   10.5360   -7.2110    0.0000 C   0  0
    9.8220   -7.6240    0.0000 C   0  0
    9.1070   -7.2110    0.0000 C   0  0
    8.3930   -7.6240    0.0000 O   0  0
    9.1070   -6.3860    0.0000 O   0  0
   15.5380   -7.6240    0.0000 C   0  0
   16.2520   -7.2110    0.0000 C   0  0
   16.9670   -7.6240    0.0000 C   0  0
   17.6810   -7.2110    0.0000 C   0  0
   18.3960   -7.6240    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
trans-Tetra-dec-2-enoic acid
LMFA01030047

> <Source_Id>
HMDB10732
LMFA01030047

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-Tetra-dec-2-enoic acid

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
17333

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   23.3450   -7.0580    0.0000 C   0  0
   22.6310   -7.4700    0.0000 C   0  0
   21.9160   -7.0580    0.0000 C   0  0
   21.2020   -7.4700    0.0000 C   0  0
   20.4870   -7.0580    0.0000 C   0  0
   19.7730   -7.4700    0.0000 C   0  0
   19.0580   -7.0580    0.0000 C   0  0
   18.3440   -7.4700    0.0000 C   0  0
   17.6290   -7.0580    0.0000 C   0  0
   16.9150   -7.4700    0.0000 O   0  0
   17.6290   -6.2330    0.0000 O   0  0
   24.0600   -7.4700    0.0000 C   0  0
   24.7740   -7.0580    0.0000 C   0  0
   25.4880   -7.4700    0.0000 C   0  0
   19.0580   -6.2330    0.0000 O   0  0
   26.2030   -7.0580    0.0000 C   0  0
   26.9170   -7.4700    0.0000 C   0  0
   27.6320   -7.0580    0.0000 C   0  0
   28.3460   -7.4700    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
3-Oxo-hexadecanoic acid
LMFA01060051

> <Source_Id>
HMDB10733
LMFA01060051

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxo-hexadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
17334

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  1  0            999 V2000
   23.3860   -9.5710    0.0000 C   0  0
   22.6720   -9.9830    0.0000 C   0  0
   21.9580   -9.5710    0.0000 C   0  0
   21.2430   -9.9830    0.0000 C   0  0
   20.5280   -9.5710    0.0000 C   0  0
   19.8140   -9.9830    0.0000 C   0  0
   19.1000   -9.5710    0.0000 C   0  0  2  0  0  0
   18.3850   -9.9830    0.0000 C   0  0
   17.6710   -9.5710    0.0000 C   0  0
   16.9560   -9.9830    0.0000 O   0  0
   17.6710   -8.7460    0.0000 O   0  0
   24.1010   -9.9830    0.0000 C   0  0
   24.8150   -9.5710    0.0000 C   0  0
   25.5300   -9.9830    0.0000 C   0  0
   19.1000   -8.7460    0.0000 O   0  0
   26.2440   -9.5710    0.0000 C   0  0
   26.9590   -9.9830    0.0000 C   0  0
   27.6730   -9.5710    0.0000 C   0  0
   28.3880   -9.9830    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
(R)-3-Hydroxy-hexadecanoic acid

> <Source_Id>
HMDB10734

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxy-hexadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
17335

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   17.0330   -6.5540    0.0000 C   0  0
   16.3190   -6.9660    0.0000 C   0  0
   15.6040   -6.5540    0.0000 C   0  0
   14.8900   -6.9660    0.0000 C   0  0
   14.1750   -6.5540    0.0000 C   0  0
   13.4610   -6.9660    0.0000 C   0  0
   12.7460   -6.5540    0.0000 C   0  0
   12.0320   -6.9660    0.0000 C   0  0
   11.3180   -6.5540    0.0000 C   0  0
   10.6030   -6.9660    0.0000 O   0  0
   11.3180   -5.7290    0.0000 O   0  0
   17.7480   -6.9660    0.0000 C   0  0
   18.4620   -6.5540    0.0000 C   0  0
   19.1770   -6.9660    0.0000 C   0  0
   19.8910   -6.5540    0.0000 C   0  0
   20.6060   -6.9660    0.0000 C   0  0
   21.3200   -6.5540    0.0000 C   0  0
   22.0340   -6.9660    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Synonyms>
Trans-Hexa-dec-2-enoic acid
LMFA01030054

> <Source_Id>
HMDB10735
LMFA01030054

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Trans-Hexa-dec-2-enoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
17336

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   23.7400   -9.0000    0.0000 C   0  0
   23.0250   -9.4130    0.0000 C   0  0
   22.3110   -9.0000    0.0000 C   0  0
   21.5960   -9.4130    0.0000 C   0  0
   20.8820   -9.0000    0.0000 C   0  0
   20.1670   -9.4130    0.0000 C   0  0
   19.4530   -9.0000    0.0000 C   0  0
   18.7380   -9.4130    0.0000 C   0  0
   18.0240   -9.0000    0.0000 C   0  0
   17.3090   -9.4130    0.0000 O   0  0
   18.0240   -8.1750    0.0000 O   0  0
   24.4540   -9.4130    0.0000 C   0  0
   25.1680   -9.0000    0.0000 C   0  0
   25.8830   -9.4130    0.0000 C   0  0
   19.4530   -8.1750    0.0000 O   0  0
   26.5970   -9.0000    0.0000 C   0  0
   27.3120   -9.4130    0.0000 C   0  0
   28.0260   -9.0000    0.0000 C   0  0
   28.7410   -9.4130    0.0000 C   0  0
   29.4550   -9.0000    0.0000 C   0  0
   30.1700   -9.4130    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
3-Oxo-Octadecanoic acid
LMFA01060060

> <Source_Id>
HMDB10736
LMFA01060060

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxo-Octadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
17337

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   22.9580   -8.1130    0.0000 C   0  0
   22.2440   -8.5260    0.0000 C   0  0
   21.5290   -8.1130    0.0000 C   0  0
   20.8150   -8.5260    0.0000 C   0  0
   20.1000   -8.1130    0.0000 C   0  0
   19.3860   -8.5260    0.0000 C   0  0
   18.6720   -8.1130    0.0000 C   0  0  2  0  0  0
   17.9570   -8.5260    0.0000 C   0  0
   17.2420   -8.1130    0.0000 C   0  0
   16.5280   -8.5260    0.0000 O   0  0
   17.2420   -7.2880    0.0000 O   0  0
   23.6730   -8.5260    0.0000 C   0  0
   24.3870   -8.1130    0.0000 C   0  0
   25.1020   -8.5260    0.0000 C   0  0
   18.6720   -7.2880    0.0000 O   0  0
   25.8160   -8.1130    0.0000 C   0  0
   26.5310   -8.5260    0.0000 C   0  0
   27.2450   -8.1130    0.0000 C   0  0
   27.9600   -8.5260    0.0000 C   0  0
   28.6740   -8.1130    0.0000 C   0  0
   29.3880   -8.5260    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
(R)-3-Hydroxy-Octadecanoic acid
LMFA01050287

> <Source_Id>
HMDB10737
LMFA01050287

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxy-Octadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
17338

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   10.3280   -8.5930    0.0000 C   0  0
    6.3540  -11.1150    0.0000 C   0  0
    7.0750   -8.4820    0.0000 C   0  0
    9.6130   -9.0050    0.0000 C   0  0  2  0  0  0
    6.1810   -9.4740    0.0000 C   0  0
    8.7200   -9.9970    0.0000 C   0  0  2  0  0  0
    9.5270   -9.8260    0.0000 C   0  0  2  0  0  0
    5.5140   -9.9590    0.0000 C   0  0
    6.9350   -9.8100    0.0000 C   0  0
    8.3080   -9.2830    0.0000 C   0  0  2  0  0  0
    4.7600   -9.6230    0.0000 N   0  0
    5.6000  -10.7800    0.0000 N   0  0
    7.0210  -10.6300    0.0000 N   0  0
    6.2680   -8.6540    0.0000 N   0  0
    7.4870   -9.1960    0.0000 N   0  0
    8.3840  -10.7510    0.0000 O   0  0
   11.3440   -7.8780    0.0000 O   0  0
   12.1690   -9.3070    0.0000 O   0  0
   12.7730   -9.3070    0.0000 O   0  0
   13.5980   -7.8780    0.0000 O   0  0
   13.9000   -9.0050    0.0000 O   0  0
   11.0420   -9.0050    0.0000 O   0  0
    8.8600   -8.6700    0.0000 O   0  0
   10.1400  -10.3780    0.0000 O   0  0
   12.4710   -8.1800    0.0000 O   0  0
   11.7570   -8.5930    0.0000 P   0  0
   13.1860   -8.5930    0.0000 Se  0  0
    9.9690  -11.1850    0.0000 P   0  0
    9.1620  -11.0130    0.0000 O   0  0
   10.7760  -11.3560    0.0000 O   0  0
    9.7970  -11.9920    0.0000 O   0  0
  4  1  1  6
  1 22  1  0
  2 12  2  0
  2 13  1  0
  3 14  2  0
  3 15  1  0
  4  7  1  0
  4 23  1  0
  5  8  2  0
  5  9  1  0
  5 14  1  0
  6  7  1  0
  6 10  1  0
  6 16  1  1
  7 24  1  1
  8 11  1  0
  8 12  1  0
  9 13  2  0
  9 15  1  0
 10 15  1  6
 10 23  1  0
 17 26  1  0
 18 26  2  0
 19 27  1  0
 20 27  2  0
 21 27  2  0
 22 26  1  0
 24 28  1  0
 25 26  1  0
 25 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
M  END
> <Synonyms>
3 phosphoadenylylselenate

> <Source_Id>
HMDB11104

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
3 phosphoadenylylselenate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
17339

> <Molecular_Formula>
C10H15N5O13P2Se

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.9366406

$$$$

  SciTegic01210910592D

 64 67  0  0  1  0            999 V2000
   22.8770  -11.1500    0.0000 C   0  0
   23.6300  -11.4860    0.0000 C   0  0
   22.2090  -11.6350    0.0000 C   0  0
   22.2960  -12.4560    0.0000 N   0  0
   23.0490  -12.7910    0.0000 C   0  0
   23.7170  -12.3060    0.0000 N   0  0
   22.9630  -10.3300    0.0000 N   0  0
   23.7700  -10.1580    0.0000 C   0  0
   24.1820  -10.8730    0.0000 N   0  0
   21.4560  -11.3000    0.0000 N   0  0
   25.4150  -11.6730    0.0000 C   0  0
   26.2220  -11.5020    0.0000 C   0  0  2  0  0  0
   26.3090  -10.6810    0.0000 C   0  0  2  0  0  0
   25.5550  -10.3460    0.0000 O   0  0
   25.0030  -10.9590    0.0000 C   0  0  1  0  0  0
   25.0800  -12.4270    0.0000 O   0  0
   26.8360  -12.0540    0.0000 O   0  0
   27.0230  -10.2690    0.0000 C   0  0
   27.7380  -10.6810    0.0000 O   0  0
   26.6640  -12.8610    0.0000 P   0  0
   27.4710  -13.0320    0.0000 O   0  0
   25.8570  -12.6890    0.0000 O   0  0
   26.4920  -13.6680    0.0000 O   0  0
   28.4520  -10.2690    0.0000 P   0  0
   28.8640  -10.9830    0.0000 O   0  0
   29.1660   -9.8560    0.0000 O   0  0
   28.0400   -9.5540    0.0000 O   0  0
   29.8810  -10.2690    0.0000 P   0  0
   30.2940   -9.5540    0.0000 O   0  0
   30.5950  -10.6810    0.0000 O   0  0
   29.4680  -10.9830    0.0000 O   0  0
   38.4550  -11.0940    0.0000 C   0  0
   37.7400  -10.6810    0.0000 C   0  0
   37.0260  -11.0940    0.0000 N   0  0
   36.3110  -10.6810    0.0000 C   0  0
   35.5970  -11.0940    0.0000 C   0  0
   34.8820  -10.6810    0.0000 C   0  0
   34.1680  -11.0940    0.0000 N   0  0
   33.4530  -10.6810    0.0000 C   0  0
   32.7390  -11.0940    0.0000 C   0  0  1  0  0  0
   32.0240  -10.6810    0.0000 C   0  0
   31.3100  -10.2690    0.0000 C   0  0
   31.6120  -11.3960    0.0000 C   0  0
   32.4370   -9.9670    0.0000 C   0  0
   33.4530   -9.8560    0.0000 O   0  0
   32.7390  -11.9190    0.0000 O   0  0
   36.3110   -9.8560    0.0000 O   0  0
   39.1690  -10.6810    0.0000 S   0  0
   40.5980  -10.6810    0.0000 C   0  0
   39.8840  -11.0940    0.0000 C   0  0
   39.8840  -11.9190    0.0000 O   0  0
   41.3120  -11.0940    0.0000 C   0  0
   42.0270  -10.6810    0.0000 C   0  0
   43.4950  -10.7580    0.0000 C   0  0
   44.0470  -11.3720    0.0000 C   0  0
   43.6350  -12.0860    0.0000 C   0  0
   42.8280  -11.9140    0.0000 C   0  0  2  0  0  0
   42.7410  -11.0940    0.0000 C   0  0
   43.9700  -12.8400    0.0000 O   0  0
   42.2150  -12.4660    0.0000 C   0  0
   41.4300  -12.2120    0.0000 C   0  0
   40.8170  -12.7640    0.0000 C   0  0
   40.9880  -13.5700    0.0000 C   0  0
   41.7730  -13.8260    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 50  1  0
 49 50  1  0
 49 52  1  0
 50 51  2  0
 52 53  1  0
 53 58  1  0
 54 55  1  0
 54 58  1  0
 55 56  1  0
 56 57  1  0
 56 59  2  0
 57 58  1  0
 57 60  1  1
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
OPC4-CoA

> <Source_Id>
HMDB11113

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
OPC4-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C(CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)[C@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
17340

> <Molecular_Formula>
C35H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.261545

$$$$

  SciTegic01210910592D

 66 69  0  0  1  0            999 V2000
   22.8640  -11.2010    0.0000 C   0  0
   23.6180  -11.5370    0.0000 C   0  0
   22.1960  -11.6860    0.0000 C   0  0
   22.2830  -12.5070    0.0000 N   0  0
   23.0360  -12.8420    0.0000 C   0  0
   23.7040  -12.3570    0.0000 N   0  0
   22.9500  -10.3810    0.0000 N   0  0
   23.7570  -10.2090    0.0000 C   0  0
   24.1700  -10.9240    0.0000 N   0  0
   21.4430  -11.3510    0.0000 N   0  0
   25.4030  -11.7240    0.0000 C   0  0
   26.2100  -11.5530    0.0000 C   0  0  2  0  0  0
   26.2960  -10.7320    0.0000 C   0  0  2  0  0  0
   25.5420  -10.3970    0.0000 O   0  0
   24.9900  -11.0100    0.0000 C   0  0  1  0  0  0
   25.0670  -12.4780    0.0000 O   0  0
   26.8230  -12.1050    0.0000 O   0  0
   27.0100  -10.3200    0.0000 C   0  0
   27.7250  -10.7320    0.0000 O   0  0
   26.6510  -12.9120    0.0000 P   0  0
   27.4580  -13.0830    0.0000 O   0  0
   25.8440  -12.7400    0.0000 O   0  0
   26.4800  -13.7190    0.0000 O   0  0
   28.4390  -10.3200    0.0000 P   0  0
   28.8520  -11.0340    0.0000 O   0  0
   29.1540   -9.9070    0.0000 O   0  0
   28.0270   -9.6060    0.0000 O   0  0
   29.8680  -10.3200    0.0000 P   0  0
   30.2810   -9.6060    0.0000 O   0  0
   30.5830  -10.7320    0.0000 O   0  0
   29.4560  -11.0340    0.0000 O   0  0
   38.4420  -11.1450    0.0000 C   0  0
   37.7270  -10.7320    0.0000 C   0  0
   37.0130  -11.1450    0.0000 N   0  0
   36.2980  -10.7320    0.0000 C   0  0
   35.5840  -11.1450    0.0000 C   0  0
   34.8690  -10.7320    0.0000 C   0  0
   34.1550  -11.1450    0.0000 N   0  0
   33.4400  -10.7320    0.0000 C   0  0
   32.7260  -11.1450    0.0000 C   0  0  1  0  0  0
   32.0110  -10.7320    0.0000 C   0  0
   31.2970  -10.3200    0.0000 C   0  0
   31.5990  -11.4470    0.0000 C   0  0
   32.4240  -10.0180    0.0000 C   0  0
   33.4400   -9.9070    0.0000 O   0  0
   32.7260  -11.9700    0.0000 O   0  0
   36.2980   -9.9070    0.0000 O   0  0
   39.1560  -10.7320    0.0000 S   0  0
   40.5850  -10.7320    0.0000 C   0  0
   39.8710  -11.1450    0.0000 C   0  0
   39.8710  -11.9700    0.0000 O   0  0
   43.4430  -10.7320    0.0000 C   0  0
   42.7290  -11.1450    0.0000 C   0  0
   42.0140  -10.7320    0.0000 C   0  0
   41.3000  -11.1450    0.0000 C   0  0
   44.9110  -10.8090    0.0000 C   0  0
   45.4630  -11.4220    0.0000 C   0  0
   45.0510  -12.1370    0.0000 C   0  0
   44.2440  -11.9650    0.0000 C   0  0  2  0  0  0
   44.1580  -11.1450    0.0000 C   0  0
   45.3860  -12.8910    0.0000 O   0  0
   43.6310  -12.5170    0.0000 C   0  0
   42.8460  -12.2620    0.0000 C   0  0
   42.2330  -12.8140    0.0000 C   0  0
   42.4040  -13.6220    0.0000 C   0  0
   43.1890  -13.8760    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 50  1  0
 49 50  1  0
 49 55  1  0
 50 51  2  0
 52 53  1  0
 52 60  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 56 60  1  0
 57 58  1  0
 58 59  1  0
 58 61  2  0
 59 60  1  0
 59 62  1  1
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
OPC6-CoA

> <Source_Id>
HMDB11114

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
OPC6-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C(CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)[C@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
17341

> <Molecular_Formula>
C37H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1015.292845

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   22.8520  -11.3180    0.0000 C   0  0
   23.6050  -11.6530    0.0000 C   0  0
   22.1840  -11.8020    0.0000 C   0  0
   22.2700  -12.6230    0.0000 N   0  0
   23.0240  -12.9590    0.0000 C   0  0
   23.6920  -12.4740    0.0000 N   0  0
   22.9380  -10.4970    0.0000 N   0  0
   23.7450  -10.3260    0.0000 C   0  0
   24.1570  -11.0400    0.0000 N   0  0
   21.4300  -11.4670    0.0000 N   0  0
   25.3900  -11.8410    0.0000 C   0  0
   26.1970  -11.6690    0.0000 C   0  0  2  0  0  0
   26.2840  -10.8490    0.0000 C   0  0  2  0  0  0
   25.5300  -10.5130    0.0000 O   0  0
   24.9780  -11.1260    0.0000 C   0  0  1  0  0  0
   25.0550  -12.5940    0.0000 O   0  0
   26.8100  -12.2210    0.0000 O   0  0
   26.9980  -10.4360    0.0000 C   0  0
   27.7120  -10.8490    0.0000 O   0  0
   26.6390  -13.0280    0.0000 P   0  0
   27.4460  -13.2000    0.0000 O   0  0
   25.8320  -12.8570    0.0000 O   0  0
   26.4670  -13.8350    0.0000 O   0  0
   28.4270  -10.4360    0.0000 P   0  0
   28.8390  -11.1510    0.0000 O   0  0
   29.1410  -10.0240    0.0000 O   0  0
   28.0140   -9.7220    0.0000 O   0  0
   29.8560  -10.4360    0.0000 P   0  0
   30.2680   -9.7220    0.0000 O   0  0
   30.5700  -10.8490    0.0000 O   0  0
   29.4430  -11.1510    0.0000 O   0  0
   38.4300  -11.2610    0.0000 C   0  0
   37.7150  -10.8490    0.0000 C   0  0
   37.0000  -11.2610    0.0000 N   0  0
   36.2860  -10.8490    0.0000 C   0  0
   35.5720  -11.2610    0.0000 C   0  0
   34.8570  -10.8490    0.0000 C   0  0
   34.1430  -11.2610    0.0000 N   0  0
   33.4280  -10.8490    0.0000 C   0  0
   32.7140  -11.2610    0.0000 C   0  0  1  0  0  0
   31.9990  -10.8490    0.0000 C   0  0
   31.2850  -10.4360    0.0000 C   0  0
   31.5870  -11.5630    0.0000 C   0  0
   32.4120  -10.1340    0.0000 C   0  0
   33.4280  -10.0240    0.0000 O   0  0
   32.7140  -12.0860    0.0000 O   0  0
   36.2860  -10.0240    0.0000 O   0  0
   39.1440  -10.8490    0.0000 S   0  0
   44.8600  -10.8490    0.0000 C   0  0
   44.1450  -11.2610    0.0000 C   0  0
   43.4310  -10.8490    0.0000 C   0  0
   42.7160  -11.2610    0.0000 C   0  0
   42.0020  -10.8490    0.0000 C   0  0
   41.2870  -11.2610    0.0000 C   0  0
   40.5730  -10.8490    0.0000 C   0  0
   39.8580  -11.2610    0.0000 C   0  0
   39.8580  -12.0860    0.0000 O   0  0
   46.3280  -10.9260    0.0000 C   0  0
   46.8800  -11.5390    0.0000 C   0  0
   46.4670  -12.2530    0.0000 C   0  0
   45.6600  -12.0820    0.0000 C   0  0  2  0  0  0
   45.5740  -11.2610    0.0000 C   0  0
   46.8030  -13.0070    0.0000 O   0  0
   45.0470  -12.6340    0.0000 C   0  0
   44.2630  -12.3790    0.0000 C   0  0
   43.6500  -12.9310    0.0000 C   0  0
   43.8210  -13.7380    0.0000 C   0  0
   44.6060  -13.9930    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 56  1  0
 49 50  1  0
 49 62  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 58 59  1  0
 58 62  1  0
 59 60  1  0
 60 61  1  0
 60 63  2  0
 61 62  1  0
 61 64  1  1
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
OPC8-CoA

> <Source_Id>
HMDB11115

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
OPC8-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C(CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)[C@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
17342

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1043.324145

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   16.0100  -12.1190    0.0000 N   0  0
   16.4230  -11.4040    0.0000 C   0  0
   16.3460  -12.8720    0.0000 C   0  0  2  0  0  0
   15.2040  -11.9470    0.0000 C   0  0
   15.8710  -10.7910    0.0000 C   0  0
   17.2300  -11.2330    0.0000 N   0  0
   17.1530  -13.0440    0.0000 O   0  0
   15.9340  -13.5870    0.0000 C   0  0  1  0  0  0
   15.1170  -11.1270    0.0000 N   0  0
   16.1260  -10.0070    0.0000 C   0  0
   17.4850  -10.4480    0.0000 C   0  0
   17.2390  -13.8640    0.0000 C   0  0  1  0  0  0
   16.4860  -14.2000    0.0000 C   0  0  1  0  0  0
   15.1130  -13.6730    0.0000 O   0  0
   16.9330   -9.8350    0.0000 N   0  0
   15.5740   -9.3940    0.0000 N   0  0
   17.9540  -14.2770    0.0000 C   0  0
   16.3140  -15.0070    0.0000 O   0  0
   18.6680  -13.8640    0.0000 Se  0  3
   19.3830  -14.2770    0.0000 C   0  0
   18.6680  -13.0400    0.0000 C   0  0
   20.0970  -13.8640    0.0000 C   0  0
   20.8120  -14.2770    0.0000 C   0  0
   21.5260  -13.8640    0.0000 C   0  0
   20.8120  -15.1020    0.0000 N   0  0
   21.5260  -13.0400    0.0000 O   0  0
   22.2400  -14.2770    0.0000 O   0  0
  1  2  1  0
  3  1  1  6
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 11 15  1  0
 12 13  1  0
 12 17  1  6
 13 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 24 27  2  0
M  CHG  1  19   1
M  END
> <Synonyms>
Se-Adenosylselenomethionine

> <Source_Id>
HMDB11118

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Se-Adenosylselenomethionine

> <Canonical_Smiles>
C[Se+](CCC(N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
17343

> <Molecular_Formula>
C15H23N6O5Se

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
441.0960196

$$$$

  SciTegic01210910592D

 64 67  0  0  1  0            999 V2000
   23.2980   -1.4730    0.0000 C   0  0
   23.3320   -2.2970    0.0000 C   0  0
   22.5680   -1.0900    0.0000 C   0  0
   21.8700   -1.5310    0.0000 N   0  0
   21.9040   -2.3550    0.0000 C   0  0
   22.6350   -2.7380    0.0000 N   0  0
   24.0720   -1.1860    0.0000 N   0  0
   24.5830   -1.8340    0.0000 C   0  0
   24.1260   -2.5200    0.0000 N   0  0
   22.5340   -0.2660    0.0000 N   0  0
   23.9550   -3.9800    0.0000 C   0  0
   24.4670   -4.6280    0.0000 C   0  0  2  0  0  0
   25.2400   -4.3410    0.0000 C   0  0  2  0  0  0
   25.2070   -3.5170    0.0000 O   0  0
   24.4130   -3.2940    0.0000 C   0  0  1  0  0  0
   23.1310   -4.0140    0.0000 O   0  0
   24.2440   -5.4220    0.0000 O   0  0
   25.9270   -4.7980    0.0000 C   0  0
   26.6670   -4.4320    0.0000 O   0  0
   23.4450   -5.6260    0.0000 P   0  0
   23.2410   -4.8270    0.0000 O   0  0
   22.6450   -5.8300    0.0000 O   0  0
   23.6490   -6.4250    0.0000 O   0  0
   27.3530   -4.8900    0.0000 P   0  0
   27.8100   -4.2030    0.0000 O   0  0
   28.0400   -5.3470    0.0000 O   0  0
   26.8960   -5.5760    0.0000 O   0  0
   28.7790   -4.9810    0.0000 P   0  0
   29.1450   -5.7210    0.0000 O   0  0
   29.5190   -4.6150    0.0000 O   0  0
   28.4130   -4.2420    0.0000 O   0  0
   37.3880   -4.7070    0.0000 C   0  0
   36.6490   -5.0730    0.0000 C   0  0
   35.9620   -4.6150    0.0000 N   0  0
   35.2230   -4.9810    0.0000 C   0  0
   34.5360   -4.5240    0.0000 C   0  0
   33.7970   -4.8900    0.0000 C   0  0
   33.1100   -4.4320    0.0000 N   0  0
   32.3710   -4.7980    0.0000 C   0  0
   31.6840   -4.3410    0.0000 C   0  0  1  0  0  0
   30.9450   -4.7070    0.0000 C   0  0
   30.2050   -5.0730    0.0000 C   0  0
   31.3100   -5.4460    0.0000 C   0  0
   30.5790   -3.9670    0.0000 C   0  0
   32.3180   -5.6220    0.0000 O   0  0
   31.7370   -3.5180    0.0000 O   0  0
   35.1700   -5.8050    0.0000 O   0  0
   38.0750   -5.1640    0.0000 S   0  0
   39.5010   -5.2560    0.0000 C   0  0
   38.8140   -4.7980    0.0000 C   0  0
   38.8670   -3.9750    0.0000 O   0  0
   40.2400   -4.8900    0.0000 C   0  0
   40.9270   -5.3470    0.0000 C   0  0
   41.8050   -4.1680    0.0000 C   0  0
   42.6210   -4.0480    0.0000 C   0  0
   42.9870   -4.7880    0.0000 C   0  0
   42.3970   -5.3640    0.0000 C   0  0  2  0  0  0
   41.6660   -4.9810    0.0000 C   0  0
   43.8000   -4.9260    0.0000 O   0  0
   42.5160   -6.1810    0.0000 C   0  0
   41.8690   -6.6920    0.0000 C   0  0
   41.9890   -7.5090    0.0000 C   0  0
   42.7550   -7.8130    0.0000 C   0  0
   43.4020   -7.3020    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 50  1  0
 49 50  1  0
 49 52  2  0
 50 51  2  0
 52 53  1  0
 53 58  1  0
 54 55  1  0
 54 58  1  0
 55 56  1  0
 56 57  1  0
 56 59  2  0
 57 58  1  0
 57 60  1  1
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
trans-2-Enoyl-OPC4-CoA

> <Source_Id>
HMDB11120

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-Enoyl-OPC4-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C(C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)[C@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
17344

> <Molecular_Formula>
C35H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.245895

$$$$

  SciTegic01210910592D

 66 69  0  0  1  0            999 V2000
   23.0560   -1.0320    0.0000 C   0  0
   23.0890   -1.8560    0.0000 C   0  0
   22.3250   -0.6490    0.0000 C   0  0
   21.6280   -1.0900    0.0000 N   0  0
   21.6620   -1.9150    0.0000 C   0  0
   22.3920   -2.2980    0.0000 N   0  0
   23.8290   -0.7460    0.0000 N   0  0
   24.3410   -1.3930    0.0000 C   0  0
   23.8840   -2.0790    0.0000 N   0  0
   22.2920    0.1750    0.0000 N   0  0
   23.7130   -3.5400    0.0000 C   0  0
   24.2240   -4.1870    0.0000 C   0  0  2  0  0  0
   24.9980   -3.9000    0.0000 C   0  0  2  0  0  0
   24.9640   -3.0760    0.0000 O   0  0
   24.1700   -2.8530    0.0000 C   0  0  1  0  0  0
   22.8880   -3.5730    0.0000 O   0  0
   24.0020   -4.9810    0.0000 O   0  0
   25.6850   -4.3580    0.0000 C   0  0
   26.4240   -3.9920    0.0000 O   0  0
   23.2020   -5.1850    0.0000 P   0  0
   23.4060   -5.9850    0.0000 O   0  0
   22.9980   -4.3860    0.0000 O   0  0
   22.4030   -5.3890    0.0000 O   0  0
   27.1110   -4.4490    0.0000 P   0  0
   27.5680   -3.7620    0.0000 O   0  0
   27.7970   -4.9060    0.0000 O   0  0
   26.6530   -5.1360    0.0000 O   0  0
   28.5370   -4.5400    0.0000 P   0  0
   28.9030   -5.2800    0.0000 O   0  0
   29.2760   -4.1740    0.0000 O   0  0
   28.1710   -3.8010    0.0000 O   0  0
   37.1460   -4.2660    0.0000 C   0  0
   36.4060   -4.6320    0.0000 C   0  0
   35.7200   -4.1740    0.0000 N   0  0
   34.9800   -4.5400    0.0000 C   0  0
   34.2940   -4.0830    0.0000 C   0  0
   33.5540   -4.4490    0.0000 C   0  0
   32.8680   -3.9920    0.0000 N   0  0
   32.1280   -4.3580    0.0000 C   0  0
   31.4420   -3.9000    0.0000 C   0  0  1  0  0  0
   30.7020   -4.2660    0.0000 C   0  0
   29.9630   -4.6320    0.0000 C   0  0
   31.0680   -5.0050    0.0000 C   0  0
   30.3360   -3.5270    0.0000 C   0  0
   32.0750   -5.1810    0.0000 O   0  0
   31.4940   -3.0770    0.0000 O   0  0
   34.9270   -5.3640    0.0000 O   0  0
   37.8320   -4.7230    0.0000 S   0  0
   39.2580   -4.8150    0.0000 C   0  0
   38.5720   -4.3580    0.0000 C   0  0
   38.6240   -3.5340    0.0000 O   0  0
   42.1100   -4.9980    0.0000 C   0  0
   41.4240   -4.5400    0.0000 C   0  0
   40.6840   -4.9060    0.0000 C   0  0
   39.9980   -4.4490    0.0000 C   0  0
   42.9880   -3.8190    0.0000 C   0  0
   43.8040   -3.6990    0.0000 C   0  0
   44.1700   -4.4380    0.0000 C   0  0
   43.5800   -5.0150    0.0000 C   0  0  2  0  0  0
   42.8500   -4.6320    0.0000 C   0  0
   44.9840   -4.5770    0.0000 O   0  0
   43.7000   -5.8310    0.0000 C   0  0
   43.0530   -6.3430    0.0000 C   0  0
   43.1720   -7.1590    0.0000 C   0  0
   43.9390   -7.4640    0.0000 C   0  0
   44.5860   -6.9520    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 50  1  0
 49 50  1  0
 49 55  2  0
 50 51  2  0
 52 53  1  0
 52 60  1  0
 53 54  1  0
 54 55  1  0
 56 57  1  0
 56 60  1  0
 57 58  1  0
 58 59  1  0
 58 61  2  0
 59 60  1  0
 59 62  1  1
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
trans-2-Enoyl-OPC6-CoA

> <Source_Id>
HMDB11121

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-Enoyl-OPC6-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C(CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)[C@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
17345

> <Molecular_Formula>
C37H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1013.277195

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
   22.8100   -0.6470    0.0000 C   0  0
   22.8440   -1.4720    0.0000 C   0  0
   22.0800   -0.2640    0.0000 C   0  0
   21.3820   -0.7050    0.0000 N   0  0
   21.4160   -1.5300    0.0000 C   0  0
   22.1470   -1.9130    0.0000 N   0  0
   23.5840   -0.3610    0.0000 N   0  0
   24.0960   -1.0080    0.0000 C   0  0
   23.6380   -1.6940    0.0000 N   0  0
   22.0460    0.5600    0.0000 N   0  0
   23.4670   -3.1550    0.0000 C   0  0
   23.9790   -3.8020    0.0000 C   0  0  2  0  0  0
   24.7530   -3.5150    0.0000 C   0  0  2  0  0  0
   24.7190   -2.6910    0.0000 O   0  0
   23.9250   -2.4680    0.0000 C   0  0  1  0  0  0
   22.6430   -3.1880    0.0000 O   0  0
   23.7560   -4.5960    0.0000 O   0  0
   25.4390   -3.9730    0.0000 C   0  0
   26.1790   -3.6070    0.0000 O   0  0
   22.9570   -4.8000    0.0000 P   0  0
   22.1570   -5.0050    0.0000 O   0  0
   23.1610   -5.6000    0.0000 O   0  0
   22.7530   -4.0010    0.0000 O   0  0
   26.8650   -4.0640    0.0000 P   0  0
   27.3230   -3.3780    0.0000 O   0  0
   27.5520   -4.5220    0.0000 O   0  0
   26.4080   -4.7510    0.0000 O   0  0
   28.2910   -4.1560    0.0000 P   0  0
   28.6570   -4.8950    0.0000 O   0  0
   29.0310   -3.7900    0.0000 O   0  0
   27.9250   -3.4160    0.0000 O   0  0
   36.9000   -3.8810    0.0000 C   0  0
   36.1610   -4.2470    0.0000 C   0  0
   35.4740   -3.7900    0.0000 N   0  0
   34.7350   -4.1560    0.0000 C   0  0
   34.0480   -3.6980    0.0000 C   0  0
   33.3090   -4.0640    0.0000 C   0  0
   32.6220   -3.6070    0.0000 N   0  0
   31.8830   -3.9730    0.0000 C   0  0
   31.1960   -3.5150    0.0000 C   0  0  1  0  0  0
   30.4570   -3.8810    0.0000 C   0  0
   29.7170   -4.2470    0.0000 C   0  0
   30.0910   -3.1420    0.0000 C   0  0
   30.8220   -4.6210    0.0000 C   0  0
   31.8300   -4.7960    0.0000 O   0  0
   31.2490   -2.6920    0.0000 O   0  0
   34.6820   -4.9790    0.0000 O   0  0
   37.5870   -4.3390    0.0000 S   0  0
   43.2910   -4.7040    0.0000 C   0  0
   42.6040   -4.2470    0.0000 C   0  0
   41.8650   -4.6130    0.0000 C   0  0
   41.1780   -4.1560    0.0000 C   0  0
   40.4390   -4.5220    0.0000 C   0  0
   39.7520   -4.0640    0.0000 C   0  0
   39.0130   -4.4300    0.0000 C   0  0
   38.3260   -3.9730    0.0000 C   0  0
   38.3790   -3.1490    0.0000 O   0  0
   44.1690   -3.5250    0.0000 C   0  0
   44.9850   -3.4060    0.0000 C   0  0
   45.3510   -4.1450    0.0000 C   0  0
   44.7610   -4.7220    0.0000 C   0  0  2  0  0  0
   44.0300   -4.3390    0.0000 C   0  0
   46.1640   -4.2840    0.0000 O   0  0
   44.8800   -5.5380    0.0000 C   0  0
   44.2330   -6.0500    0.0000 C   0  0
   44.3530   -6.8660    0.0000 C   0  0
   45.1190   -7.1710    0.0000 C   0  0
   45.7660   -6.6590    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 56  1  0
 49 50  1  0
 49 62  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 58 59  1  0
 58 62  1  0
 59 60  1  0
 60 61  1  0
 60 63  2  0
 61 62  1  0
 61 64  1  1
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
trans-2-Enoyl-OPC8-CoA

> <Source_Id>
HMDB11122

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-Enoyl-OPC8-CoA

> <Canonical_Smiles>
CC\C=C/C[C@H]1C(CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C(O)[C@H]2OP(=O)(O)O)n3cnc4c(N)ncnc34)CCC1=O

> <MMDid>
17346

> <Molecular_Formula>
C39H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1041.308495

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
   22.0920   -2.4500    0.0000 C   0  0
   22.1260   -3.2740    0.0000 C   0  0
   21.3620   -2.0670    0.0000 C   0  0
   20.6640   -2.5080    0.0000 N   0  0
   20.6980   -3.3320    0.0000 C   0  0
   21.4290   -3.7160    0.0000 N   0  0
   22.8660   -2.1630    0.0000 N   0  0
   23.3770   -2.8100    0.0000 C   0  0
   22.9200   -3.4970    0.0000 N   0  0
   21.3280   -1.2420    0.0000 N   0  0
   22.7490   -4.9570    0.0000 C   0  0
   23.2610   -5.6040    0.0000 C   0  0  2  0  0  0
   24.0340   -5.3180    0.0000 C   0  0  2  0  0  0
   24.0010   -4.4940    0.0000 O   0  0
   23.2070   -4.2710    0.0000 C   0  0  1  0  0  0
   21.9250   -4.9910    0.0000 O   0  0
   23.0380   -6.3990    0.0000 O   0  0
   24.7210   -5.7750    0.0000 C   0  0
   25.4600   -5.4090    0.0000 O   0  0
   22.2390   -6.6030    0.0000 P   0  0
   22.4430   -7.4020    0.0000 O   0  0
   22.0350   -5.8040    0.0000 O   0  0
   21.4390   -6.8070    0.0000 O   0  0
   26.1470   -5.8670    0.0000 P   0  0
   26.6040   -5.1800    0.0000 O   0  0
   26.8340   -6.3240    0.0000 O   0  0
   25.6900   -6.5530    0.0000 O   0  0
   27.5730   -5.9580    0.0000 P   0  0
   27.9390   -6.6980    0.0000 O   0  0
   28.3130   -5.5920    0.0000 O   0  0
   27.2070   -5.2190    0.0000 O   0  0
   36.1820   -5.6840    0.0000 C   0  0
   35.4430   -6.0500    0.0000 C   0  0
   34.7560   -5.5920    0.0000 N   0  0
   34.0170   -5.9580    0.0000 C   0  0
   33.3300   -5.5010    0.0000 C   0  0
   32.5910   -5.8670    0.0000 C   0  0
   31.9040   -5.4090    0.0000 N   0  0
   31.1650   -5.7750    0.0000 C   0  0
   30.4780   -5.3180    0.0000 C   0  0  1  0  0  0
   29.7390   -5.6840    0.0000 C   0  0
   28.9990   -6.0500    0.0000 C   0  0
   29.3730   -4.9440    0.0000 C   0  0
   30.1040   -6.4230    0.0000 C   0  0
   31.1120   -6.5990    0.0000 O   0  0
   30.5310   -4.4950    0.0000 O   0  0
   33.9640   -6.7820    0.0000 O   0  0
   36.8690   -6.1410    0.0000 S   0  0
   33.5410   -2.2080    0.0000 C   0  0
   34.2810   -1.8420    0.0000 C   0  0
   34.9670   -2.2990    0.0000 C   0  0
   35.7070   -1.9330    0.0000 C   0  0
   36.3930   -2.3910    0.0000 C   0  0
   37.1330   -2.0250    0.0000 C   0  0
   37.8190   -2.4820    0.0000 C   0  0
   37.7660   -3.3050    0.0000 C   0  0
   37.0270   -3.6710    0.0000 C   0  0
   36.9740   -4.4950    0.0000 C   0  0
   37.6610   -4.9520    0.0000 C   0  0
   37.6080   -5.7750    0.0000 C   0  0
   38.2950   -6.2330    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  7  1  0
  2  6  2  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
 15  9  1  6
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 13  1  0
 12 17  1  6
 13 14  1  0
 13 18  1  6
 14 15  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 30 42  1  0
 32 33  1  0
 32 48  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 47  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 46  1  1
 41 42  1  0
 41 43  1  0
 41 44  1  0
 48 60  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
M  END
> <Synonyms>
trans,cis-Lauro-2,6-dienoyl-CoA

> <Source_Id>
HMDB11123

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-Lauro-2,6-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17347

> <Molecular_Formula>
C33H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.25098

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   20.3780   -2.5980    0.0000 C   0  0  2  0  0  0
   21.0930   -2.1860    0.0000 C   0  0
   21.0930   -1.3610    0.0000 C   0  0
   20.3780   -0.9480    0.0000 C   0  0  1  0  0  0
   19.6640   -1.3610    0.0000 O   0  0
   19.6640   -2.1860    0.0000 C   0  0  2  0  0  0
   20.3780   -3.4230    0.0000 O   0  0
   20.3780   -0.1230    0.0000 O   0  0
   18.9490   -2.5980    0.0000 C   0  0
   21.8070   -2.5980    0.0000 O   0  0
   21.8070   -0.9480    0.0000 O   0  0
   19.6640    0.2890    0.0000 C   0  0
   19.6640    1.1140    0.0000 C   0  0  1  0  0  0
   18.9490    1.5270    0.0000 C   0  0
   18.2350    1.1140    0.0000 O   0  0
   20.3780    1.5270    0.0000 O   0  0
   13.2340   -2.5980    0.0000 C   0  0
   12.5190   -2.1860    0.0000 C   0  0
   11.8050   -2.5980    0.0000 C   0  0
   11.0900   -2.1860    0.0000 C   0  0
   11.0900   -1.3610    0.0000 C   0  0
   10.3760   -0.9480    0.0000 C   0  0
   10.3760   -0.1230    0.0000 C   0  0
   11.0900    0.2890    0.0000 C   0  0
   11.0900    1.1140    0.0000 C   0  0
   11.8050    1.5270    0.0000 C   0  0
   12.5190    1.1140    0.0000 C   0  0
   13.2340    1.5270    0.0000 C   0  0
   13.9480    1.1140    0.0000 C   0  0
   14.6630    1.5270    0.0000 C   0  0
   15.3770    1.1140    0.0000 C   0  0
   16.0920    1.5270    0.0000 C   0  0
   16.8060    1.1140    0.0000 C   0  0
   17.5200    1.5270    0.0000 C   0  0
   17.5200    2.3520    0.0000 O   0  0
   25.3800    5.2390    0.0000 C   0  0
   26.0940    4.8270    0.0000 C   0  0
   26.8090    5.2390    0.0000 C   0  0
   27.5230    4.8270    0.0000 C   0  0
   27.5230    4.0020    0.0000 C   0  0
   28.2380    3.5890    0.0000 C   0  0
   28.2380    2.7640    0.0000 C   0  0
   27.5230    2.3520    0.0000 C   0  0
   27.5230    1.5270    0.0000 C   0  0
   26.8090    1.1140    0.0000 C   0  0
   26.0940    1.5270    0.0000 C   0  0
   25.3800    1.1140    0.0000 C   0  0
   24.6650    1.5270    0.0000 C   0  0
   23.9510    1.1140    0.0000 C   0  0
   23.2360    1.5270    0.0000 C   0  0
   22.5220    1.1140    0.0000 C   0  0
   21.8070    1.5270    0.0000 C   0  0
   21.0930    1.1140    0.0000 C   0  0
   21.0930    0.2890    0.0000 O   0  0
   18.9490   -3.4230    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  1
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4  8  1  1
  5  6  1  0
  6  9  1  1
  8 12  1  0
  9 55  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  1
 14 15  1  0
 15 34  1  0
 16 53  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  END
> <Synonyms>
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-B-D-galactosyl-sn-glycerol
LMGL05010001

> <Source_Id>
HMDB11125
LMGL05010001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-B-D-galactosyl-sn-glycerol

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17348

> <Molecular_Formula>
C45H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.5282

$$$$

  SciTegic01210910592D

 55 55  0  0  1  0            999 V2000
   20.3910   -2.6220    0.0000 C   0  0  1  0  0  0
   21.1060   -2.2090    0.0000 C   0  0
   21.1060   -1.3840    0.0000 C   0  0
   20.3910   -0.9720    0.0000 C   0  0  1  0  0  0
   19.6770   -1.3840    0.0000 O   0  0
   19.6770   -2.2090    0.0000 C   0  0  2  0  0  0
   20.3910   -0.1460    0.0000 O   0  0
   18.9620   -2.6220    0.0000 C   0  0
   21.8200   -2.6220    0.0000 O   0  0
   21.8200   -0.9720    0.0000 O   0  0
   19.6770    0.2660    0.0000 C   0  0
   19.6770    1.0910    0.0000 C   0  0  1  0  0  0
   18.9620    1.5040    0.0000 C   0  0
   18.2480    1.0910    0.0000 O   0  0
   20.3910    1.5040    0.0000 O   0  0
   13.2460   -2.6220    0.0000 C   0  0
   12.5320   -2.2090    0.0000 C   0  0
   11.8180   -2.6220    0.0000 C   0  0
   11.1030   -2.2090    0.0000 C   0  0
   11.1030   -1.3840    0.0000 C   0  0
   10.3880   -0.9720    0.0000 C   0  0
   10.3880   -0.1460    0.0000 C   0  0
   11.1030    0.2660    0.0000 C   0  0
   11.1030    1.0910    0.0000 C   0  0
   11.8180    1.5040    0.0000 C   0  0
   12.5320    1.0910    0.0000 C   0  0
   13.2460    1.5040    0.0000 C   0  0
   13.9610    1.0910    0.0000 C   0  0
   14.6750    1.5040    0.0000 C   0  0
   15.3900    1.0910    0.0000 C   0  0
   16.1040    1.5040    0.0000 C   0  0
   16.8190    1.0910    0.0000 C   0  0
   17.5330    1.5040    0.0000 C   0  0
   17.5330    2.3280    0.0000 O   0  0
   25.3920    5.2160    0.0000 C   0  0
   26.1070    4.8040    0.0000 C   0  0
   26.8210    5.2160    0.0000 C   0  0
   27.5360    4.8040    0.0000 C   0  0
   27.5360    3.9780    0.0000 C   0  0
   28.2500    3.5660    0.0000 C   0  0
   28.2500    2.7410    0.0000 C   0  0
   27.5360    2.3280    0.0000 C   0  0
   27.5360    1.5040    0.0000 C   0  0
   26.8210    1.0910    0.0000 C   0  0
   26.1070    1.5040    0.0000 C   0  0
   25.3920    1.0910    0.0000 C   0  0
   24.6780    1.5040    0.0000 C   0  0
   23.9640    1.0910    0.0000 C   0  0
   23.2490    1.5040    0.0000 C   0  0
   22.5340    1.0910    0.0000 C   0  0
   21.8200    1.5040    0.0000 C   0  0
   21.1060    1.0910    0.0000 C   0  0
   21.1060    0.2660    0.0000 O   0  0
   18.9620   -3.4460    0.0000 O   0  0
   20.3910   -3.4460    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 55  1  6
  2  3  1  0
  2  9  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  4  7  1  1
  5  6  1  0
  6  8  1  1
  7 11  1  0
  8 54  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  1
 13 14  1  0
 14 33  1  0
 15 52  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
M  END
> <Synonyms>
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-B-D-glucosyl-sn-glycerol

> <Source_Id>
HMDB11126

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-B-D-glucosyl-sn-glycerol

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17349

> <Molecular_Formula>
C45H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.5282

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   16.1780   -7.1950    0.0000 C   0  0  2  0  0  0
   16.8930   -6.7820    0.0000 C   0  0
   16.8930   -5.9570    0.0000 C   0  0
   16.1780   -5.5450    0.0000 C   0  0  1  0  0  0
   15.4640   -5.9570    0.0000 O   0  0
   15.4640   -6.7820    0.0000 C   0  0  2  0  0  0
   16.1780   -8.0200    0.0000 O   0  0
   16.1780   -4.7200    0.0000 O   0  0
   14.7500   -7.1950    0.0000 C   0  0
   17.6080   -7.1950    0.0000 O   0  0
   17.6080   -5.5450    0.0000 O   0  0
   15.4640   -4.3070    0.0000 C   0  0
   15.4640   -3.4820    0.0000 C   0  0  1  0  0  0
   14.7500   -3.0700    0.0000 C   0  0
   14.0350   -3.4820    0.0000 O   0  0
   16.1780   -3.0700    0.0000 O   0  0
    9.0340   -7.1950    0.0000 C   0  0
    8.3190   -6.7820    0.0000 C   0  0
    7.6050   -7.1950    0.0000 C   0  0
    6.8900   -6.7820    0.0000 C   0  0
    6.8900   -5.9570    0.0000 C   0  0
    6.1760   -5.5450    0.0000 C   0  0
    6.1760   -4.7200    0.0000 C   0  0
    6.8900   -4.3070    0.0000 C   0  0
    6.8900   -3.4820    0.0000 C   0  0
    7.6050   -3.0700    0.0000 C   0  0
    8.3190   -3.4820    0.0000 C   0  0
    9.0340   -3.0700    0.0000 C   0  0
    9.7480   -3.4820    0.0000 C   0  0
   10.4630   -3.0700    0.0000 C   0  0
   11.1770   -3.4820    0.0000 C   0  0
   11.8920   -3.0700    0.0000 C   0  0
   12.6060   -3.4820    0.0000 C   0  0
   13.3210   -3.0700    0.0000 C   0  0
   13.3210   -2.2450    0.0000 O   0  0
   21.1800    0.6430    0.0000 C   0  0
   21.8940    0.2300    0.0000 C   0  0
   22.6090    0.6430    0.0000 C   0  0
   23.3230    0.2300    0.0000 C   0  0
   23.3230   -0.5950    0.0000 C   0  0
   24.0380   -1.0070    0.0000 C   0  0
   24.0380   -1.8320    0.0000 C   0  0
   23.3230   -2.2450    0.0000 C   0  0
   23.3230   -3.0700    0.0000 C   0  0
   22.6090   -3.4820    0.0000 C   0  0
   21.8940   -3.0700    0.0000 C   0  0
   21.1800   -3.4820    0.0000 C   0  0
   20.4650   -3.0700    0.0000 C   0  0
   19.7510   -3.4820    0.0000 C   0  0
   19.0360   -3.0700    0.0000 C   0  0
   18.3220   -3.4820    0.0000 C   0  0
   17.6080   -3.0700    0.0000 C   0  0
   16.8930   -3.4820    0.0000 C   0  0
   16.8930   -4.3070    0.0000 O   0  0
   14.7500   -8.0200    0.0000 O   0  0
   12.6060   -9.2570    0.0000 C   0  0  2  0  0  0
   13.3210   -9.6700    0.0000 C   0  0
   14.0350   -9.2570    0.0000 C   0  0
   14.0350   -8.4320    0.0000 C   0  0  1  0  0  0
   13.3210   -8.0200    0.0000 O   0  0
   12.6060   -8.4320    0.0000 C   0  0  2  0  0  0
   11.8920   -9.6700    0.0000 O   0  0
   11.8920   -8.0200    0.0000 C   0  0
   13.3210  -10.4950    0.0000 O   0  0
   14.7500   -9.6700    0.0000 O   0  0
   11.1770   -8.4320    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  1
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4  8  1  1
  5  6  1  0
  6  9  1  1
  8 12  1  0
  9 55  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  1
 14 15  1  0
 15 34  1  0
 16 53  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 59 55  1  1
 56 57  1  0
 56 61  1  0
 56 62  1  1
 57 58  1  0
 57 64  1  0
 58 59  1  0
 58 65  1  0
 59 60  1  0
 60 61  1  0
 61 63  1  1
 63 66  1  0
M  END
> <Synonyms>
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Gala1-6GalB1)-sn-glycerol

> <Source_Id>
HMDB11127

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Gala1-6GalB1)-sn-glycerol

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
17350

> <Molecular_Formula>
C51H84O15

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.581025

$$$$

  SciTegic01210910592D

 35 34  0  0  1  0            999 V2000
   17.5010   -2.3250    0.0000 C   0  0
   16.7870   -2.7370    0.0000 C   0  0  1  0  0  0
   16.7870   -3.5620    0.0000 C   0  0
   18.2160   -2.7370    0.0000 O   0  0
   16.0720   -3.9750    0.0000 O   0  0
   18.9300   -2.3250    0.0000 P   0  0
   19.3430   -3.0390    0.0000 O   0  0
   18.5180   -1.6100    0.0000 O   0  5
   19.6450   -1.9120    0.0000 O   0  0
   20.3590   -2.3250    0.0000 C   0  0
   21.0740   -1.9120    0.0000 C   0  0
   21.7880   -2.3250    0.0000 N   0  3
   22.2000   -1.6100    0.0000 C   0  0
   22.5020   -2.7370    0.0000 C   0  0
   21.3760   -3.0390    0.0000 C   0  0
   16.0720   -2.3250    0.0000 O   0  0
    3.2120   -2.3250    0.0000 C   0  0
    3.9260   -2.7370    0.0000 C   0  0
    4.6410   -2.3250    0.0000 C   0  0
    5.3550   -2.7370    0.0000 C   0  0
    6.0700   -2.3250    0.0000 C   0  0
    6.7840   -2.7370    0.0000 C   0  0
    7.4990   -2.3250    0.0000 C   0  0
    8.2130   -2.7370    0.0000 C   0  0
    8.9280   -2.3250    0.0000 C   0  0
    9.6420   -2.7370    0.0000 C   0  0
   10.3560   -2.3250    0.0000 C   0  0
   11.0710   -2.7370    0.0000 C   0  0
   11.7850   -2.3250    0.0000 C   0  0
   12.5000   -2.7370    0.0000 C   0  0
   13.2140   -2.3250    0.0000 C   0  0
   13.9290   -2.7370    0.0000 C   0  0
   14.6430   -2.3250    0.0000 C   0  0
   15.3580   -2.7370    0.0000 C   0  0
   15.3580   -3.5620    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2 16  1  1
  3  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 34  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
M  CHG  2   8  -1  12   1
M  END
> <Synonyms>
LysoPC(0:18)
LMGP01050076

> <Source_Id>
HMDB11128
LMGP01050076

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPC(0:18)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17351

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   22.5600    0.4310    0.0000 C   0  0
   21.8270    0.0540    0.0000 C   0  0  1  0  0  0
   21.7870   -0.7700    0.0000 C   0  0
   23.2540   -0.0150    0.0000 O   0  0
   21.0540   -1.1480    0.0000 O   0  0
   21.1330    0.5000    0.0000 O   0  0
   23.9880    0.3620    0.0000 P   0  0
   24.3650   -0.3710    0.0000 O   0  0
   23.6100    1.0960    0.0000 O   0  0
   24.7210    0.7400    0.0000 O   0  0
   25.4150    0.2940    0.0000 C   0  0
   26.1480    0.6720    0.0000 C   0  0
   26.8420    0.2250    0.0000 N   0  0
    8.2870    1.1180    0.0000 C   0  0
    8.9810    0.6720    0.0000 C   0  0
    9.7150    1.0490    0.0000 C   0  0
   10.4080    0.6030    0.0000 C   0  0
   11.1420    0.9810    0.0000 C   0  0
   11.8360    0.5340    0.0000 C   0  0
   12.5690    0.9120    0.0000 C   0  0
   13.2630    0.4660    0.0000 C   0  0
   13.9960    0.8430    0.0000 C   0  0
   14.6900    0.3970    0.0000 C   0  0
   15.4240    0.7750    0.0000 C   0  0
   16.1180    0.3280    0.0000 C   0  0
   16.8510    0.7060    0.0000 C   0  0
   17.5450    0.2600    0.0000 C   0  0
   18.2780    0.6370    0.0000 C   0  0
   18.9720    0.1910    0.0000 C   0  0
   19.7060    0.5680    0.0000 C   0  0
   20.3990    0.1220    0.0000 C   0  0
   20.3600   -0.7020    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  6 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
M  END
> <Synonyms>
LysoPE(0:0/18:0)

> <Source_Id>
HMDB11129

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
LysoPE(0:0/18:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN

> <MMDid>
17352

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   22.6610    1.7910    0.0000 C   0  0
   21.9280    2.1680    0.0000 C   0  0  1  0  0  0
   21.2340    1.7220    0.0000 C   0  0
   23.3550    2.2370    0.0000 O   0  0
   20.5000    2.1000    0.0000 O   0  0
   21.8880    2.9920    0.0000 O   0  0
   24.0880    1.8590    0.0000 P   0  0
   24.4660    2.5930    0.0000 O   0  0
   23.7110    1.1260    0.0000 O   0  0
   24.8220    1.4820    0.0000 O   0  0
   25.5160    1.9280    0.0000 C   0  0
   26.2490    1.5500    0.0000 C   0  0
   26.9430    1.9970    0.0000 N   0  0
    7.6550    1.4820    0.0000 C   0  0
    8.3880    1.1040    0.0000 C   0  0
    9.0820    1.5500    0.0000 C   0  0
    9.8150    1.1730    0.0000 C   0  0
   10.5090    1.6190    0.0000 C   0  0
   11.2430    1.2410    0.0000 C   0  0
   11.9370    1.6880    0.0000 C   0  0
   12.6700    1.3100    0.0000 C   0  0
   13.3640    1.7560    0.0000 C   0  0
   14.0970    1.3790    0.0000 C   0  0
   14.7910    1.8250    0.0000 C   0  0
   15.5250    1.4470    0.0000 C   0  0
   16.2180    1.8940    0.0000 C   0  0
   16.9520    1.5160    0.0000 C   0  0
   17.6460    1.9620    0.0000 C   0  0
   18.3790    1.5850    0.0000 C   0  0
   19.0730    2.0310    0.0000 C   0  0
   19.8060    1.6530    0.0000 C   0  0
   19.8460    0.8290    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 31  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
M  END
> <Synonyms>
LysoPE(18:0/0:0)
LMGP02050001

> <Source_Id>
HMDB11130
LMGP02050001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LysoPE(18:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
17353

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
   22.1920   -6.6830    0.0000 C   0  0
   22.9070   -7.0950    0.0000 C   0  0  1  0  0  0
   23.6210   -6.6830    0.0000 C   0  0
   21.4780   -7.0950    0.0000 O   0  0
   24.3360   -7.0950    0.0000 O   0  0
   22.9070   -7.9200    0.0000 O   0  0
   37.1960   -7.0950    0.0000 C   0  0
   36.4820   -6.6830    0.0000 C   0  0
   35.7670   -7.0950    0.0000 C   0  0
   35.0530   -6.6830    0.0000 C   0  0
   34.3380   -7.0950    0.0000 C   0  0
   33.6240   -6.6830    0.0000 C   0  0
   32.9100   -7.0950    0.0000 C   0  0
   32.1950   -6.6830    0.0000 C   0  0
   31.4800   -7.0950    0.0000 C   0  0
   30.7660   -6.6830    0.0000 C   0  0
   30.0520   -7.0950    0.0000 C   0  0
   29.3370   -6.6830    0.0000 C   0  0
   28.6230   -7.0950    0.0000 C   0  0
   27.9080   -6.6830    0.0000 C   0  0
   27.1940   -7.0950    0.0000 C   0  0
   26.4790   -6.6830    0.0000 C   0  0
   25.7650   -7.0950    0.0000 C   0  0
   25.0500   -6.6830    0.0000 C   0  0
   25.0500   -5.8580    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
M  END
> <Synonyms>
MG(18:0/0:0/0:0)

> <Source_Id>
HMDB11131

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
MG(18:0/0:0/0:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO

> <MMDid>
17354

> <Molecular_Formula>
C21H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.30831

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   34.4250  -18.2740    0.0000 C   0  0  2  0  0  0
   34.4250  -17.4500    0.0000 C   0  0  2  0  0  0
   35.1390  -17.0370    0.0000 C   0  0  1  0  0  0
   35.8540  -17.4500    0.0000 C   0  0  2  0  0  0
   35.8540  -18.2740    0.0000 C   0  0  1  0  0  0
   35.1390  -18.6870    0.0000 O   0  0
   36.5680  -18.6870    0.0000 O   0  0
   37.2830  -18.2740    0.0000 C   0  0
   37.9970  -18.6870    0.0000 C   0  0
   38.7120  -18.2740    0.0000 C   0  0  2  0  0  0
   39.4260  -18.6870    0.0000 C   0  0  1  0  0  0
   39.4260  -19.5120    0.0000 C   0  0  2  0  0  0
   38.7120  -19.9240    0.0000 C   0  0  1  0  0  0
   37.9970  -19.5120    0.0000 O   0  0
   38.7120  -20.7500    0.0000 O   0  0
   39.4260  -21.1620    0.0000 C   0  0
   39.4260  -21.9870    0.0000 C   0  0  1  0  0  0
   38.7120  -22.4000    0.0000 C   0  0
   40.1410  -22.4000    0.0000 O   0  0
   37.9970  -21.9870    0.0000 O   0  0
   37.2830  -22.4000    0.0000 C   0  0
   37.2830  -23.2240    0.0000 O   0  0
   40.8550  -21.9870    0.0000 C   0  0
   40.8550  -21.1620    0.0000 O   0  0
   36.5680  -17.0370    0.0000 O   0  0
   35.1390  -16.2120    0.0000 O   0  0
   33.7100  -17.0370    0.0000 O   0  0
   33.7100  -18.6870    0.0000 C   0  0
   33.7100  -19.5120    0.0000 O   0  0
   38.7120  -17.4500    0.0000 O   0  0
   40.1410  -19.9240    0.0000 O   0  0
   40.1410  -18.2740    0.0000 O   0  0
   36.5680  -21.9870    0.0000 C   0  0
   35.8540  -22.4000    0.0000 C   0  0
   35.1390  -21.9870    0.0000 C   0  0
   34.4250  -22.4000    0.0000 C   0  0
   33.7100  -21.9870    0.0000 C   0  0
   32.9960  -22.4000    0.0000 C   0  0
   32.2820  -21.9870    0.0000 C   0  0
   31.5670  -22.4000    0.0000 C   0  0
   30.8530  -21.9870    0.0000 C   0  0
   30.1380  -22.4000    0.0000 C   0  0
   29.4240  -21.9870    0.0000 C   0  0
   28.7090  -22.4000    0.0000 C   0  0
   27.9950  -21.9870    0.0000 C   0  0
   27.2800  -22.4000    0.0000 C   0  0
   26.5660  -21.9870    0.0000 C   0  0
   25.8510  -22.4000    0.0000 C   0  0
   25.1370  -21.9870    0.0000 C   0  0
   51.5720  -22.4000    0.0000 C   0  0
   50.8580  -21.9870    0.0000 C   0  0
   50.1430  -22.4000    0.0000 C   0  0
   49.4290  -21.9870    0.0000 C   0  0
   48.7140  -22.4000    0.0000 C   0  0
   48.0000  -21.9870    0.0000 C   0  0
   47.2850  -22.4000    0.0000 C   0  0
   46.5710  -21.9870    0.0000 C   0  0
   45.8560  -22.4000    0.0000 C   0  0
   45.1420  -21.9870    0.0000 C   0  0
   44.4280  -22.4000    0.0000 C   0  0
   43.7130  -21.9870    0.0000 C   0  0
   42.9990  -22.4000    0.0000 C   0  0
   42.2840  -21.9870    0.0000 C   0  0
   41.5700  -22.4000    0.0000 C   0  0
   52.2870  -21.9870    0.0000 C   0  0
   53.0010  -22.4000    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1 28  1  6
  2  3  1  0
  2 27  1  1
  3  4  1  0
  3 26  1  6
  4  5  1  0
  4 25  1  1
  5  6  1  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 30  1  1
 11 12  1  0
 11 32  1  6
 12 13  1  0
 12 31  1  1
 13 14  1  0
 13 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 18 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  2  0
 21 33  1  0
 23 24  2  0
 23 64  1  0
 28 29  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 50 65  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 65 66  1  0
M  END
> <Synonyms>
1,2-Dioctadecanoyl-3-(GlcB1-6GlcB1)-sn-glycerol

> <Source_Id>
HMDB11132

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1,2-Dioctadecanoyl-3-(GlcB1-6GlcB1)-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1OC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
17355

> <Molecular_Formula>
C51H96O15

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.674925

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   19.9160  -16.6790    0.0000 C   0  0
   19.2020  -16.2660    0.0000 C   0  0
   19.2020  -15.4410    0.0000 C   0  0
   18.4870  -15.0290    0.0000 C   0  0
   18.4870  -14.2040    0.0000 C   0  0
   17.7730  -13.7910    0.0000 C   0  0
   17.0580  -14.2040    0.0000 C   0  0
   16.3440  -13.7910    0.0000 C   0  0
   15.6290  -14.2040    0.0000 C   0  0
   14.9150  -13.7910    0.0000 O   0  0
   15.6290  -15.0290    0.0000 O   0  0
   19.2020  -13.7910    0.0000 O   0  0
   19.9160  -14.2040    0.0000 O   0  0
   20.6310  -16.2660    0.0000 C   0  0
   21.3450  -16.6790    0.0000 C   0  0
   21.3450  -17.5040    0.0000 C   0  0
   20.6310  -17.9160    0.0000 C   0  0
   20.6310  -18.7410    0.0000 C   0  0
   19.9160  -19.1540    0.0000 C   0  0
   19.2020  -18.7410    0.0000 C   0  0
   18.4870  -19.1540    0.0000 C   0  0
   17.7730  -18.7410    0.0000 C   0  0
   17.0580  -19.1540    0.0000 C   0  0
   16.3440  -18.7410    0.0000 C   0  0
  1  2  2  0
  1 14  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
5-HPETE

> <Source_Id>
HMDB11135

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
5-HPETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C=C/C(CCCC(=O)O)OO

> <MMDid>
17356

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
   16.0920  -15.4390    0.0000 C   0  0
   16.8060  -15.0270    0.0000 C   0  0
   16.8060  -14.2020    0.0000 O   0  0
   15.3770  -15.0270    0.0000 C   0  0
   14.6630  -15.4390    0.0000 C   0  0
   14.6630  -16.2640    0.0000 C   0  0
   13.9480  -16.6770    0.0000 C   0  0
   13.2340  -16.2640    0.0000 C   0  0
   17.5210  -15.4390    0.0000 O   0  0
   12.5200  -16.6770    0.0000 C   0  0
   11.8050  -16.2640    0.0000 C   0  0
   11.8050  -15.4390    0.0000 C   0  0
   11.0900  -15.0270    0.0000 C   0  0
   11.0900  -14.2020    0.0000 C   0  0
   11.8050  -13.7890    0.0000 C   0  0
   11.8050  -12.9640    0.0000 C   0  0
   12.5200  -12.5520    0.0000 C   0  0
   13.2340  -12.9640    0.0000 C   0  0
   13.9480  -12.5520    0.0000 C   0  0
   14.6630  -12.9640    0.0000 C   0  0
   15.3770  -12.5520    0.0000 C   0  0  2  0  0  0
   15.3770  -11.7270    0.0000 C   0  0
   16.0920  -12.9640    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  2  0
  2  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  6
M  END
> <Synonyms>
19(S)-HETE
LMFA03060074

> <Source_Id>
HMDB11136
LMFA03060074

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
19(S)-HETE

> <Canonical_Smiles>
C[C@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
17357

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   17.8980   -8.4290    0.0000 C   0  0
   18.6520   -8.7640    0.0000 C   0  0  2  0  0  0
   17.3460   -9.0420    0.0000 C   0  0
   18.5660   -9.5850    0.0000 C   0  0  2  0  0  0
   17.7580   -9.7560    0.0000 C   0  0
   19.3660   -8.3520    0.0000 C   0  0
   19.1790  -10.1370    0.0000 O   0  0
   17.7260   -7.6220    0.0000 C   0  0
   16.9420   -7.3670    0.0000 C   0  0
   16.7700   -6.5600    0.0000 C   0  0
   17.3840   -6.0080    0.0000 C   0  0
   17.2120   -5.2010    0.0000 C   0  0
   17.8250   -4.6490    0.0000 C   0  0
   17.6540   -3.8420    0.0000 C   0  0
   16.8690   -3.5870    0.0000 O   0  0
   18.2670   -3.2900    0.0000 O   0  0
   19.3660   -7.5270    0.0000 C   0  0
   20.0810   -7.1140    0.0000 C   0  0  2  0  0  0
   20.7950   -7.5270    0.0000 C   0  0
   21.5100   -7.1140    0.0000 C   0  0
   22.2240   -7.5270    0.0000 C   0  0
   22.9390   -7.1140    0.0000 C   0  0
   23.6530   -7.5270    0.0000 C   0  0
   16.5260   -8.9560    0.0000 O   0  0
   20.0810   -6.2890    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  8  1  0
  2  4  1  0
  2  6  1  1
  3  5  1  0
  3 24  1  0
  4  5  1  0
  4  7  1  1
  6 17  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 18 25  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
11-epi-PGF2alpha

> <Source_Id>
HMDB11137

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
11-epi-PGF2alpha

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(O)C1C\C=C/CCCC(=O)O

> <MMDid>
17358

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   13.2720  -11.5620    0.0000 N   0  0
   13.9860  -11.1500    0.0000 C   0  0
   14.7000  -11.5620    0.0000 C   0  0
   15.4150  -11.1500    0.0000 C   0  0  1  0  0  0
   16.1300  -11.5620    0.0000 C   0  0
   16.8440  -11.1500    0.0000 N   0  0
   17.5580  -11.5620    0.0000 C   0  0
   18.2730  -11.1500    0.0000 C   0  0
   18.9870  -11.5620    0.0000 C   0  0
   19.7020  -11.1500    0.0000 C   0  0
   15.4150  -10.3250    0.0000 O   0  0
   20.4160  -11.5620    0.0000 C   0  0  1  0  0  0
   21.1310  -11.1500    0.0000 C   0  0
   20.4160  -12.3870    0.0000 N   0  0
   21.1310  -10.3250    0.0000 O   0  0
   21.8450  -11.5620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  1
 13 15  2  0
 13 16  1  0
M  END
> <Synonyms>
Hypusine

> <Source_Id>
HMDB11140

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Hypusine

> <Canonical_Smiles>
NCC[C@H](O)CNCCCC[C@H](N)C(=O)O

> <MMDid>
17359

> <Molecular_Formula>
C10H23N3O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.173942

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   21.2860   -2.7380    0.0000 C   0  0
   20.5710   -2.3260    0.0000 C   0  0
   19.8570   -2.7380    0.0000 C   0  0
   22.0000   -2.3260    0.0000 O   0  0
   19.1420   -2.3260    0.0000 O   0  0
   20.5710   -1.5010    0.0000 O   0  0
   22.7150   -2.7380    0.0000 P   0  0
   23.1270   -2.0240    0.0000 O   0  0
   23.4290   -3.1510    0.0000 O   0  0
   22.3020   -3.4530    0.0000 O   0  0
    6.2820   -2.3260    0.0000 C   0  0
    6.9960   -2.7380    0.0000 C   0  0
    7.7110   -2.3260    0.0000 C   0  0
    8.4250   -2.7380    0.0000 C   0  0
    9.1400   -2.3260    0.0000 C   0  0
    9.8540   -2.7380    0.0000 C   0  0
   10.5690   -2.3260    0.0000 C   0  0
   11.2830   -2.7380    0.0000 C   0  0
   11.9980   -2.3260    0.0000 C   0  0
   12.7120   -2.7380    0.0000 C   0  0
   13.4260   -2.3260    0.0000 C   0  0
   14.1410   -2.7380    0.0000 C   0  0
   14.8550   -2.3260    0.0000 C   0  0
   15.5700   -2.7380    0.0000 C   0  0
   16.2840   -2.3260    0.0000 C   0  0
   16.9990   -2.7380    0.0000 C   0  0
   17.7130   -2.3260    0.0000 C   0  0
   18.4280   -2.7380    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  2  0
  3  5  1  0
  4  7  1  0
  5 28  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Synonyms>
1-octadecyl-glycerone-3-phosphate

> <Source_Id>
HMDB11142

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-octadecyl-glycerone-3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O

> <MMDid>
17360

> <Molecular_Formula>
C21H43O6P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.279727

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   19.3660  -10.4700    0.0000 C   0  0
   20.0800  -10.8830    0.0000 C   0  0  1  0  0  0
   20.7950  -10.4700    0.0000 C   0  0
   18.6510  -10.8830    0.0000 O   0  0
   21.5090  -10.8830    0.0000 O   0  0
   20.0800  -11.7080    0.0000 O   0  0
   34.3700  -10.8830    0.0000 C   0  0
   33.6550  -10.4700    0.0000 C   0  0
   32.9410  -10.8830    0.0000 C   0  0
   32.2260  -10.4700    0.0000 C   0  0
   31.5120  -10.8830    0.0000 C   0  0
   30.7970  -10.4700    0.0000 C   0  0
   30.0830  -10.8830    0.0000 C   0  0
   29.3680  -10.4700    0.0000 C   0  0
   28.6540  -10.8830    0.0000 C   0  0
   27.9390  -10.4700    0.0000 C   0  0
   27.2250  -10.8830    0.0000 C   0  0
   26.5100  -10.4700    0.0000 C   0  0
   25.7960  -10.8830    0.0000 C   0  0
   25.0810  -10.4700    0.0000 C   0  0
   24.3670  -10.8830    0.0000 C   0  0
   23.6520  -10.4700    0.0000 C   0  0
   22.9380  -10.8830    0.0000 C   0  0
   22.2240  -10.4700    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  5 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
1-octadecyl-sn-glycerol

> <Source_Id>
HMDB11143

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-octadecyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO

> <MMDid>
17361

> <Molecular_Formula>
C21H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.329045

$$$$

  SciTegic01210910592D

 28 27  0  0  1  0            999 V2000
   39.1520    1.1780    0.0000 C   0  0
   38.4380    1.5900    0.0000 C   0  0  1  0  0  0
   37.7240    1.1780    0.0000 C   0  0
   39.8670    1.5900    0.0000 O   0  0
   37.0090    1.5900    0.0000 O   0  0
   38.4380    2.4150    0.0000 O   0  0
   24.1490    1.5900    0.0000 C   0  0
   24.8630    1.1780    0.0000 C   0  0
   25.5780    1.5900    0.0000 C   0  0
   26.2920    1.1780    0.0000 C   0  0
   27.0060    1.5900    0.0000 C   0  0
   27.7210    1.1780    0.0000 C   0  0
   28.4360    1.5900    0.0000 C   0  0
   29.1500    1.1780    0.0000 C   0  0
   29.8640    1.5900    0.0000 C   0  0
   30.5790    1.1780    0.0000 C   0  0
   31.2930    1.5900    0.0000 C   0  0
   32.0080    1.1780    0.0000 C   0  0
   32.7220    1.5900    0.0000 C   0  0
   33.4370    1.1780    0.0000 C   0  0
   34.1510    1.5900    0.0000 C   0  0
   34.8660    1.1780    0.0000 C   0  0
   35.5800    1.5900    0.0000 C   0  0
   36.2950    1.1780    0.0000 C   0  0
   40.5820    1.1780    0.0000 P   0  0
   40.1690    0.4630    0.0000 O   0  0
   40.9940    1.8920    0.0000 O   0  0
   41.2960    0.7650    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4 25  1  0
  5 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
M  END
> <Synonyms>
1-octadecyl-sn-glycero-3-phosphate

> <Source_Id>
HMDB11144

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-octadecyl-sn-glycero-3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O

> <MMDid>
17362

> <Molecular_Formula>
C21H45O6P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.295377

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   18.0860    2.6910    0.0000 C   0  0
   18.0860    1.8660    0.0000 C   0  0  1  0  0  0
   17.3720    1.4540    0.0000 C   0  0
   17.3720    3.1040    0.0000 O   0  0
   16.6570    1.8660    0.0000 O   0  0
   18.8010    1.4540    0.0000 O   0  0
   17.3720    3.9290    0.0000 P   0  0
   18.1970    3.9290    0.0000 O   0  0
   16.5470    3.9290    0.0000 O   0  0
   17.3720    4.7540    0.0000 O   0  0
   31.6610    1.4540    0.0000 C   0  0
   30.9470    1.8660    0.0000 C   0  0
   30.2320    1.4540    0.0000 C   0  0
   29.5180    1.8660    0.0000 C   0  0
   28.8030    1.4540    0.0000 C   0  0
   28.0890    1.8660    0.0000 C   0  0
   27.3740    1.4540    0.0000 C   0  0
   26.6600    1.8660    0.0000 C   0  0
   25.9450    1.4540    0.0000 C   0  0
   25.2310    1.8660    0.0000 C   0  0
   24.5160    1.4540    0.0000 C   0  0
   23.8020    1.8660    0.0000 C   0  0
   23.0880    1.4540    0.0000 C   0  0
   22.3730    1.8660    0.0000 C   0  0
   21.6590    1.4540    0.0000 C   0  0
   20.9440    1.8660    0.0000 C   0  0
   20.2300    1.4540    0.0000 C   0  0
   19.5150    1.8660    0.0000 C   0  0
   19.5150    2.6910    0.0000 O   0  0
    5.2260    1.8660    0.0000 C   0  0
    5.9400    1.4540    0.0000 C   0  0
    6.6550    1.8660    0.0000 C   0  0
    7.3690    1.4540    0.0000 C   0  0
    8.0840    1.8660    0.0000 C   0  0
    8.7980    1.4540    0.0000 C   0  0
    9.5130    1.8660    0.0000 C   0  0
   10.2270    1.4540    0.0000 C   0  0
   10.9420    1.8660    0.0000 C   0  0
   11.6560    1.4540    0.0000 C   0  0
   12.3700    1.8660    0.0000 C   0  0
   13.0850    1.4540    0.0000 C   0  0
   13.7990    1.8660    0.0000 C   0  0
   14.5140    1.4540    0.0000 C   0  0
   15.2280    1.8660    0.0000 C   0  0
   15.9430    1.4540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 45  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Synonyms>
2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate

> <Source_Id>
HMDB11145

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)O

> <MMDid>
17363

> <Molecular_Formula>
C37H75O7P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.525042

$$$$

  SciTegic01210910592D

 41 40  0  0  1  0            999 V2000
   17.3700    2.8540    0.0000 C   0  0
   17.3700    2.0290    0.0000 C   0  0  1  0  0  0
   16.6560    1.6170    0.0000 C   0  0
   18.0850    3.2670    0.0000 O   0  0
   15.9410    2.0290    0.0000 O   0  0
   18.0850    1.6170    0.0000 O   0  0
   30.9450    1.6170    0.0000 C   0  0
   30.2310    2.0290    0.0000 C   0  0
   29.5160    1.6170    0.0000 C   0  0
   28.8020    2.0290    0.0000 C   0  0
   28.0870    1.6170    0.0000 C   0  0
   27.3730    2.0290    0.0000 C   0  0
   26.6580    1.6170    0.0000 C   0  0
   25.9440    2.0290    0.0000 C   0  0
   25.2300    1.6170    0.0000 C   0  0
   24.5150    2.0290    0.0000 C   0  0
   23.8000    1.6170    0.0000 C   0  0
   23.0860    2.0290    0.0000 C   0  0
   22.3720    1.6170    0.0000 C   0  0
   21.6570    2.0290    0.0000 C   0  0
   20.9430    1.6170    0.0000 C   0  0
   20.2280    2.0290    0.0000 C   0  0
   19.5140    1.6170    0.0000 C   0  0
   18.7990    2.0290    0.0000 C   0  0
   18.7990    2.8540    0.0000 O   0  0
    4.5100    2.0290    0.0000 C   0  0
    5.2240    1.6170    0.0000 C   0  0
    5.9390    2.0290    0.0000 C   0  0
    6.6530    1.6170    0.0000 C   0  0
    7.3680    2.0290    0.0000 C   0  0
    8.0820    1.6170    0.0000 C   0  0
    8.7970    2.0290    0.0000 C   0  0
    9.5110    1.6170    0.0000 C   0  0
   10.2260    2.0290    0.0000 C   0  0
   10.9400    1.6170    0.0000 C   0  0
   11.6540    2.0290    0.0000 C   0  0
   12.3690    1.6170    0.0000 C   0  0
   13.0830    2.0290    0.0000 C   0  0
   13.7980    1.6170    0.0000 C   0  0
   14.5120    2.0290    0.0000 C   0  0
   15.2270    1.6170    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5 41  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Synonyms>
2-octadecanoyl-1-hexadecyl-sn-glycerol
2-Octadecanoyl -1-hexadecyl-sn-glycerol

> <Source_Id>
HMDB11146
HMDB11184

> <Source>
HMDB
HMDB

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-octadecanoyl-1-hexadecyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC

> <MMDid>
17364

> <Molecular_Formula>
C37H74O4

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.55871

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
   23.7520   -1.0520    0.0000 C   0  0
   23.7520   -1.8770    0.0000 C   0  0  1  0  0  0
   23.0380   -2.2900    0.0000 C   0  0
   24.4670   -0.6400    0.0000 O   0  0
   22.3230   -1.8770    0.0000 O   0  0
   24.4670   -2.2900    0.0000 O   0  0
   25.8960   -2.2900    0.0000 C   0  0
   25.1810   -1.8770    0.0000 C   0  0
   25.1810   -1.0520    0.0000 O   0  0
   10.8920   -1.8770    0.0000 C   0  0
   11.6060   -2.2900    0.0000 C   0  0
   12.3210   -1.8770    0.0000 C   0  0
   13.0350   -2.2900    0.0000 C   0  0
   13.7500   -1.8770    0.0000 C   0  0
   14.4640   -2.2900    0.0000 C   0  0
   15.1790   -1.8770    0.0000 C   0  0
   15.8930   -2.2900    0.0000 C   0  0
   16.6080   -1.8770    0.0000 C   0  0
   17.3220   -2.2900    0.0000 C   0  0
   18.0370   -1.8770    0.0000 C   0  0
   18.7510   -2.2900    0.0000 C   0  0
   19.4660   -1.8770    0.0000 C   0  0
   20.1800   -2.2900    0.0000 C   0  0
   20.8940   -1.8770    0.0000 C   0  0
   21.6090   -2.2900    0.0000 C   0  0
   10.1770   -2.2900    0.0000 C   0  0
    9.4630   -1.8770    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  5 25  1  0
  6  8  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 10 26  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
M  END
> <Synonyms>
2-acetyl-1-octadecyl-sn-glycerol

> <Source_Id>
HMDB11147

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-acetyl-1-octadecyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)C

> <MMDid>
17365

> <Molecular_Formula>
C23H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.33961

$$$$

  SciTegic01210910592D

 37 36  0  0  1  0            999 V2000
   31.5180   -4.1570    0.0000 C   0  0
   30.8040   -4.5700    0.0000 C   0  0  1  0  0  0
   30.0890   -4.1570    0.0000 C   0  0
   32.2320   -4.5700    0.0000 O   0  0
   29.3750   -4.5700    0.0000 O   0  0
   30.8040   -5.3950    0.0000 O   0  0
   32.2320   -5.3950    0.0000 C   0  0
   31.5180   -5.8070    0.0000 C   0  0
   31.5180   -6.6320    0.0000 O   0  0
   25.0880   -9.5200    0.0000 C   0  0
   24.3730   -9.1070    0.0000 C   0  0
   24.3730   -8.2820    0.0000 C   0  0
   23.6590   -7.8700    0.0000 C   0  0
   23.6590   -7.0450    0.0000 C   0  0
   22.9440   -6.6320    0.0000 C   0  0
   22.9440   -5.8070    0.0000 C   0  0
   22.2300   -5.3950    0.0000 C   0  0
   22.2300   -4.5700    0.0000 C   0  0
   22.9440   -4.1570    0.0000 C   0  0
   23.6590   -4.5700    0.0000 C   0  0
   24.3730   -4.1570    0.0000 C   0  0
   25.0880   -4.5700    0.0000 C   0  0
   25.8020   -4.1570    0.0000 C   0  0
   26.5170   -4.5700    0.0000 C   0  0
   27.2310   -4.1570    0.0000 C   0  0
   27.9460   -4.5700    0.0000 C   0  0
   28.6600   -4.1570    0.0000 C   0  0
   32.9470   -4.1570    0.0000 P   0  0
   32.5340   -3.4430    0.0000 O   0  0
   33.3590   -4.8720    0.0000 O   0  5
   33.6610   -3.7450    0.0000 O   0  0
   34.3760   -4.1570    0.0000 C   0  0
   35.0900   -3.7450    0.0000 C   0  0
   35.8050   -4.1570    0.0000 N   0  3
   35.3920   -4.8720    0.0000 C   0  0
   36.2170   -3.4430    0.0000 C   0  0
   36.5190   -4.5700    0.0000 C   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 28  1  0
  5 27  1  0
  6  8  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  CHG  2  30  -1  34   1
M  END
> <Synonyms>
2-acetyl-1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine
LMGP01020154

> <Source_Id>
HMDB11148
LMGP01020154

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-acetyl-1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
17366

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   24.9830   -0.4490    0.0000 C   0  0
   24.2680   -0.0370    0.0000 C   0  0  1  0  0  0
   23.5540   -0.4490    0.0000 C   0  0
   25.6980   -0.0370    0.0000 O   0  0
   22.8400   -0.0370    0.0000 O   0  0
   24.2680    0.7880    0.0000 O   0  0
   26.4120   -0.4490    0.0000 P   0  0
   26.8240    0.2650    0.0000 O   0  0
   25.9990   -1.1640    0.0000 O   0  5
   27.1260   -0.8620    0.0000 O   0  0
   27.8410   -0.4490    0.0000 C   0  0
   28.5550   -0.8620    0.0000 C   0  0
   29.2700   -0.4490    0.0000 N   0  3
   29.6820   -1.1640    0.0000 C   0  0
   29.9840   -0.0370    0.0000 C   0  0
   28.8570    0.2650    0.0000 C   0  0
    9.9790   -0.0370    0.0000 C   0  0
   10.6940   -0.4490    0.0000 C   0  0
   11.4080   -0.0370    0.0000 C   0  0
   12.1220   -0.4490    0.0000 C   0  0
   12.8370   -0.0370    0.0000 C   0  0
   13.5520   -0.4490    0.0000 C   0  0
   14.2660   -0.0370    0.0000 C   0  0
   14.9800   -0.4490    0.0000 C   0  0
   15.6950   -0.0370    0.0000 C   0  0
   16.4090   -0.4490    0.0000 C   0  0
   17.1240   -0.0370    0.0000 C   0  0
   17.8380   -0.4490    0.0000 C   0  0
   18.5530   -0.0370    0.0000 C   0  0
   19.2670   -0.4490    0.0000 C   0  0
   19.9820   -0.0370    0.0000 C   0  0
   20.6960   -0.4490    0.0000 C   0  0
   21.4110   -0.0370    0.0000 C   0  0
   22.1250   -0.4490    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
1-octadecyl-sn-glycero-3-phosphocholine
LMGP01060014

> <Source_Id>
HMDB11149
LMGP01060014

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-octadecyl-sn-glycero-3-phosphocholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
17367

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   13.5180  -11.7510    0.0000 N   0  0
   14.2320  -11.3380    0.0000 C   0  0
   14.9470  -11.7510    0.0000 C   0  0
   15.6610  -11.3380    0.0000 C   0  0
   16.3760  -11.7510    0.0000 C   0  0
   17.0900  -11.3380    0.0000 N   0  0
   17.8050  -11.7510    0.0000 C   0  0
   18.5190  -11.3380    0.0000 C   0  0
   19.2340  -11.7510    0.0000 C   0  0
   19.9480  -11.3380    0.0000 C   0  0
   20.6620  -11.7510    0.0000 C   0  0  1  0  0  0
   21.3770  -11.3380    0.0000 C   0  0
   20.6620  -12.5760    0.0000 N   0  0
   21.3770  -10.5130    0.0000 O   0  0
   22.0910  -11.7510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
M  END
> <Synonyms>
Deoxyhypusine

> <Source_Id>
HMDB11150

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxyhypusine

> <Canonical_Smiles>
NCCCCNCCCC[C@H](N)C(=O)O

> <MMDid>
17368

> <Molecular_Formula>
C10H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.179027

$$$$

  SciTegic01210910592D

 51 50  0  0  1  0            999 V2000
   20.0240   -0.1560    0.0000 C   0  0
   20.0240   -0.9820    0.0000 C   0  0  1  0  0  0
   19.3090   -1.3940    0.0000 C   0  0
   20.7380    0.2560    0.0000 O   0  0
   18.5950   -0.9820    0.0000 O   0  0
   20.7380   -1.3940    0.0000 O   0  0
   20.7380    1.0810    0.0000 P   0  0
   19.9130    1.0810    0.0000 O   0  0
   21.5630    1.0810    0.0000 O   0  5
   20.7380    1.9060    0.0000 O   0  0
   21.4530    2.3180    0.0000 C   0  0
   21.4530    3.1440    0.0000 C   0  0
   22.1670    3.5560    0.0000 N   0  3
   22.5800    2.8420    0.0000 C   0  0
   21.7550    4.2700    0.0000 C   0  0
   22.8820    3.9680    0.0000 C   0  0
   23.5960    3.5560    0.0000 C   0  0
   23.5960    2.7310    0.0000 C   0  0
   24.3100    2.3180    0.0000 C   0  0
   24.3100    1.4940    0.0000 C   0  0
   25.0250    1.0810    0.0000 C   0  0
   25.7400    1.4940    0.0000 C   0  0
   26.4540    1.0810    0.0000 C   0  0
   26.4540    0.2560    0.0000 C   0  0
   27.1680   -0.1560    0.0000 C   0  0
   27.1680   -0.9820    0.0000 C   0  0
   26.4540   -1.3940    0.0000 C   0  0
   25.7400   -0.9820    0.0000 C   0  0
   25.0250   -1.3940    0.0000 C   0  0
   24.3100   -0.9820    0.0000 C   0  0
   23.5960   -1.3940    0.0000 C   0  0
   22.8820   -0.9820    0.0000 C   0  0
   22.1670   -1.3940    0.0000 C   0  0
   21.4530   -0.9820    0.0000 C   0  0
   21.4530   -0.1560    0.0000 O   0  0
    7.1630   -0.9820    0.0000 C   0  0
    7.8780   -1.3940    0.0000 C   0  0
    8.5920   -0.9820    0.0000 C   0  0
    9.3070   -1.3940    0.0000 C   0  0
   10.0210   -0.9820    0.0000 C   0  0
   10.7360   -1.3940    0.0000 C   0  0
   11.4500   -0.9820    0.0000 C   0  0
   12.1640   -1.3940    0.0000 C   0  0
   12.8790   -0.9820    0.0000 C   0  0
   13.5940   -1.3940    0.0000 C   0  0
   14.3080   -0.9820    0.0000 C   0  0
   15.0220   -1.3940    0.0000 C   0  0
   15.7370   -0.9820    0.0000 C   0  0
   16.4510   -1.3940    0.0000 C   0  0
   17.1660   -0.9820    0.0000 C   0  0
   17.8800   -1.3940    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 51  1  0
  6 34  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2   9  -1  13   1
M  END
> <Synonyms>
2-(9Z,12Z-octadecadienoyl)-1-hexadecyl-sn-glycero-3-phosphochline
2-(9Z,12Z-Octadecadienoyl)-1-hexadecyl-sn-glycero-3-Phosphocholine
LMGP01020039

> <Source_Id>
HMDB11151
HMDB11183
LMGP01020039

> <Source>
HMDB
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-(9Z,12Z-octadecadienoyl)-1-hexadecyl-sn-glycero-3-phosphochline

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17369

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
   17.1710  -12.6540    0.0000 C   0  0
   17.1710  -11.8290    0.0000 C   0  0  1  0  0  0
   17.8860  -11.4170    0.0000 C   0  0
   16.4570  -13.0670    0.0000 O   0  0
   17.8860  -10.5920    0.0000 O   0  0
   16.4570  -11.4170    0.0000 O   0  0
   16.4570  -13.8920    0.0000 P   0  0
   15.6320  -13.8920    0.0000 O   0  0
   17.2820  -13.8920    0.0000 O   0  0
   16.4570  -14.7170    0.0000 O   0  0
   15.7420  -15.1290    0.0000 C   0  0
   15.7420  -15.9540    0.0000 C   0  0
   16.4570  -16.3670    0.0000 N   0  0
   17.1710  -10.1790    0.0000 C   0  0
   17.1710   -9.3540    0.0000 C   0  0
   17.8860   -8.9420    0.0000 C   0  0
   18.6000   -9.3540    0.0000 C   0  0
   19.3150   -8.9420    0.0000 C   0  0
   20.0290   -9.3540    0.0000 C   0  0
   20.7440   -8.9420    0.0000 C   0  0
   21.4580   -9.3540    0.0000 C   0  0
   22.1730   -8.9420    0.0000 C   0  0
   22.8870   -9.3540    0.0000 C   0  0
   23.6020   -8.9420    0.0000 C   0  0
   24.3160   -9.3540    0.0000 C   0  0
   25.0310   -8.9420    0.0000 C   0  0
   25.7450   -9.3540    0.0000 C   0  0
   26.4600   -8.9420    0.0000 C   0  0
   27.1740   -9.3540    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 14  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine
LMGP02070001

> <Source_Id>
HMDB11152
LMGP02070001

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
17370

> <Molecular_Formula>
C21H44NO6P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.290626

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   20.0650  -10.0280    0.0000 C   0  0
   19.3500  -10.4400    0.0000 C   0  0  1  0  0  0
   18.6360  -10.0280    0.0000 C   0  0
   20.7790  -10.4400    0.0000 O   0  0
   17.9220  -10.4400    0.0000 O   0  0
   19.3500  -11.2660    0.0000 O   0  0
   17.2070  -10.0280    0.0000 C   0  0
   17.2070   -9.2030    0.0000 C   0  0
   17.9220   -8.7900    0.0000 C   0  0
   18.6360   -9.2030    0.0000 C   0  0
   19.3500   -8.7900    0.0000 C   0  0
   20.0650   -9.2030    0.0000 C   0  0
   20.7790   -8.7900    0.0000 C   0  0
   21.4940   -9.2030    0.0000 C   0  0
   22.2080   -8.7900    0.0000 C   0  0
   22.9230   -9.2030    0.0000 C   0  0
   23.6370   -8.7900    0.0000 C   0  0
   24.3520   -9.2030    0.0000 C   0  0
   25.0660   -8.7900    0.0000 C   0  0
   25.7810   -9.2030    0.0000 C   0  0
   26.4950   -8.7900    0.0000 C   0  0
   27.2100   -9.2030    0.0000 C   0  0
   27.9240   -8.7900    0.0000 C   0  0
   28.6390   -9.2030    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
1-(1Z-octadecenyl)-sn-glycerol

> <Source_Id>
HMDB11153

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-(1Z-octadecenyl)-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)CO

> <MMDid>
17371

> <Molecular_Formula>
C21H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.313395

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
   18.8190  -13.3150    0.0000 C   0  0
   18.8190  -12.4900    0.0000 C   0  0  1  0  0  0
   18.1040  -12.0780    0.0000 C   0  0
   19.5330  -13.7280    0.0000 O   0  0
   18.1040  -11.2530    0.0000 O   0  0
   19.5330  -12.0780    0.0000 O   0  0
   19.5330  -14.5530    0.0000 P   0  0
   18.7080  -14.5530    0.0000 O   0  0
   20.3580  -14.5530    0.0000 O   0  0
   19.5330  -15.3780    0.0000 O   0  0
   17.3900  -10.8400    0.0000 C   0  0
   17.3900  -10.0150    0.0000 C   0  0
   18.1040   -9.6030    0.0000 C   0  0
   18.8190  -10.0150    0.0000 C   0  0
   19.5330   -9.6030    0.0000 C   0  0
   20.2480  -10.0150    0.0000 C   0  0
   20.9620   -9.6030    0.0000 C   0  0
   21.6770  -10.0150    0.0000 C   0  0
   22.3910   -9.6030    0.0000 C   0  0
   23.1060  -10.0150    0.0000 C   0  0
   23.8200   -9.6030    0.0000 C   0  0
   24.5350  -10.0150    0.0000 C   0  0
   25.2490   -9.6030    0.0000 C   0  0
   25.9640  -10.0150    0.0000 C   0  0
   26.6780   -9.6030    0.0000 C   0  0
   27.3920  -10.0150    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  1
  3  5  1  0
  4  7  1  0
  5 11  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Synonyms>
1-(1Z-hexadecenyl)-sn-glycero-3-phosphate

> <Source_Id>
HMDB11154

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
1-(1Z-hexadecenyl)-sn-glycero-3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)(O)O

> <MMDid>
17372

> <Molecular_Formula>
C19H39O6P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.248427

$$$$

  SciTegic01210910592D

 45 44  0  0  1  0            999 V2000
   11.8390   -4.6080    0.0000 C   0  0
   11.8390   -3.7830    0.0000 C   0  0  1  0  0  0
   12.5540   -3.3700    0.0000 C   0  0
   12.5540   -5.0200    0.0000 O   0  0
   13.2680   -3.7830    0.0000 O   0  0
   11.1250   -3.3700    0.0000 O   0  0
   12.5540   -5.8450    0.0000 P   0  0
   13.3790   -5.8450    0.0000 O   0  0
   12.5540   -6.6700    0.0000 O   0  0
   11.7290   -5.8450    0.0000 O   0  0
    6.8380   -0.8950    0.0000 C   0  0
    6.8380   -0.0700    0.0000 C   0  0
    6.1230    0.3420    0.0000 C   0  0
    6.1230    1.1670    0.0000 C   0  0
    5.4090    1.5800    0.0000 C   0  0
    5.4090    2.4050    0.0000 C   0  0
    6.1230    2.8170    0.0000 C   0  0
    6.8380    2.4050    0.0000 C   0  0
    7.5520    2.8170    0.0000 C   0  0
    8.2670    2.4050    0.0000 C   0  0
    8.2670    1.5800    0.0000 C   0  0
    8.9810    1.1670    0.0000 C   0  0
    8.9810    0.3420    0.0000 C   0  0
    9.6960   -0.0700    0.0000 C   0  0
    9.6960   -0.8950    0.0000 C   0  0
   10.4100   -1.3080    0.0000 C   0  0
   10.4100   -2.1330    0.0000 C   0  0
   11.1250   -2.5450    0.0000 C   0  0
   11.8390   -2.1330    0.0000 O   0  0
   13.2680   -4.6080    0.0000 C   0  0
   13.9830   -5.0200    0.0000 C   0  0
   14.6970   -4.6080    0.0000 C   0  0
   15.4120   -5.0200    0.0000 C   0  0
   16.1260   -4.6080    0.0000 C   0  0
   16.8400   -5.0200    0.0000 C   0  0
   17.5550   -4.6080    0.0000 C   0  0
   18.2690   -5.0200    0.0000 C   0  0
   18.9840   -4.6080    0.0000 C   0  0
   19.6980   -5.0200    0.0000 C   0  0
   20.4130   -4.6080    0.0000 C   0  0
   21.1270   -5.0200    0.0000 C   0  0
   21.8420   -4.6080    0.0000 C   0  0
   22.5560   -5.0200    0.0000 C   0  0
   23.2710   -4.6080    0.0000 C   0  0
   23.9850   -5.0200    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  2  6  1  6
  3  5  1  0
  4  7  1  0
  5 30  1  0
  6 28  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Synonyms>
2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate

> <Source_Id>
HMDB11155

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
17373

> <Molecular_Formula>
C37H69O7P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.478092

$$$$

  SciTegic01210910592D

 33 32  0  0  1  0            999 V2000
   18.0160   -6.3680    0.0000 C   0  0
   17.3020   -6.7800    0.0000 C   0  0  1  0  0  0
   16.5870   -6.3680    0.0000 C   0  0
   18.7310   -6.7800    0.0000 O   0  0
   15.8730   -6.7800    0.0000 O   0  0
   17.3020   -7.6060    0.0000 O   0  0
   19.4450   -6.3680    0.0000 P   0  0
   19.8580   -7.0820    0.0000 O   0  0
   20.1600   -5.9560    0.0000 O   0  0
   19.0330   -5.6540    0.0000 O   0  0
   18.7310   -7.6060    0.0000 C   0  0
   18.0160   -8.0180    0.0000 C   0  0
   18.0160   -8.8430    0.0000 O   0  0
   12.3000   -8.0180    0.0000 C   0  0
   13.0150   -7.6060    0.0000 C   0  0
   13.7290   -8.0180    0.0000 C   0  0
   13.7290   -8.8430    0.0000 C   0  0
   14.4440   -9.2560    0.0000 C   0  0
   14.4440  -10.0800    0.0000 C   0  0
   13.7290  -10.4930    0.0000 C   0  0
   13.0150  -10.0800    0.0000 C   0  0
   12.3000  -10.4930    0.0000 C   0  0
   11.5860  -10.0800    0.0000 C   0  0
   11.5860   -9.2560    0.0000 C   0  0
   10.8720   -8.8430    0.0000 C   0  0
   10.8720   -8.0180    0.0000 C   0  0
   11.5860   -7.6060    0.0000 C   0  0
   11.5860   -6.7800    0.0000 C   0  0
   12.3000   -6.3680    0.0000 C   0  0
   13.0150   -6.7800    0.0000 C   0  0
   13.7290   -6.3680    0.0000 C   0  0
   14.4440   -6.7800    0.0000 C   0  0
   15.1580   -6.3680    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  6
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 33  1  0
  6 12  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
2-acetyl-1-(5Z,8Z,11Z,14Z-eicosatetraenyl)-sn-glycero-phosphate

> <Source_Id>
HMDB11156

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-acetyl-1-(5Z,8Z,11Z,14Z-eicosatetraenyl)-sn-glycero-phosphate

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC[C@H](COP(=O)(O)O)OC(=O)C

> <MMDid>
17374

> <Molecular_Formula>
C25H43O7P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.274642

$$$$

  SciTegic01210910592D

 48 47  0  0  1  0            999 V2000
   37.7450   -2.4440    0.0000 C   0  0
   37.7450   -1.6190    0.0000 C   0  0  1  0  0  0
   37.0300   -1.2060    0.0000 C   0  0
   37.0300   -2.8560    0.0000 O   0  0
   36.3160   -1.6190    0.0000 O   0  0
   38.4600   -1.2060    0.0000 O   0  0
   37.0300   -3.6810    0.0000 P   0  0
   37.8560   -3.6810    0.0000 O   0  0
   36.2060   -3.6810    0.0000 O   0  0
   37.0300   -4.5060    0.0000 O   0  0
   36.3160   -4.9190    0.0000 C   0  0
   36.3160   -5.7440    0.0000 C   0  0
   35.6020   -6.1560    0.0000 N   0  0
   24.8840   -1.6190    0.0000 C   0  0
   25.5990   -1.2060    0.0000 C   0  0
   26.3140   -1.6190    0.0000 C   0  0
   27.0280   -1.2060    0.0000 C   0  0
   27.7420   -1.6190    0.0000 C   0  0
   28.4570   -1.2060    0.0000 C   0  0
   29.1710   -1.6190    0.0000 C   0  0
   29.8860   -1.2060    0.0000 C   0  0
   30.6000   -1.6190    0.0000 C   0  0
   31.3150   -1.2060    0.0000 C   0  0
   32.0290   -1.6190    0.0000 C   0  0
   32.7440   -1.2060    0.0000 C   0  0
   33.4580   -1.6190    0.0000 C   0  0
   34.1730   -1.2060    0.0000 C   0  0
   34.8870   -1.6190    0.0000 C   0  0
   35.6020   -1.2060    0.0000 C   0  0
   42.7460    3.7440    0.0000 C   0  0
   43.4610    3.3310    0.0000 C   0  0
   43.4610    2.5060    0.0000 C   0  0
   44.1750    2.0940    0.0000 C   0  0
   44.1750    1.2690    0.0000 C   0  0
   44.8900    0.8560    0.0000 C   0  0
   44.8900    0.0310    0.0000 C   0  0
   45.6040   -0.3810    0.0000 C   0  0
   45.6040   -1.2060    0.0000 C   0  0
   44.8900   -1.6190    0.0000 C   0  0
   44.1750   -1.2060    0.0000 C   0  0
   43.4610   -1.6190    0.0000 C   0  0
   42.7460   -1.2060    0.0000 C   0  0
   42.0320   -1.6190    0.0000 C   0  0
   41.3170   -1.2060    0.0000 C   0  0
   40.6030   -1.6190    0.0000 C   0  0
   39.8880   -1.2060    0.0000 C   0  0
   39.1740   -1.6190    0.0000 C   0  0
   39.1740   -2.4440    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  3  1  1
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 29  1  0
  6 47  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
M  END
> <Synonyms>
2-(9Z-octadecanoyl)-1-hexadecyl-sn-glycero-3-phosphoethanolamine
LMGP02020018

> <Source_Id>
HMDB11157
LMGP02020018

> <Source>
HMDB
LipidMaps

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-(9Z-octadecanoyl)-1-hexadecyl-sn-glycero-3-phosphoethanolamine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
17375

> <Molecular_Formula>
C39H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.551591

$$$$

  SciTegic01210910592D

 46 45  0  0  1  0            999 V2000
   21.4140   -1.0870    0.0000 C   0  0
   20.6780   -1.4610    0.0000 C   0  0  1  0  0  0
   20.6350   -2.2850    0.0000 C   0  0
   22.1060   -1.5360    0.0000 O   0  0
   21.3270   -2.7340    0.0000 O   0  0
   19.9870   -1.0120    0.0000 O   0  0
   22.8410   -1.1620    0.0000 P   0  0
   23.2150   -1.8970    0.0000 O   0  0
   22.4660   -0.4260    0.0000 O   0  0
   23.5760   -0.7870    0.0000 O   0  0
   24.2680   -1.2360    0.0000 C   0  0
   25.0030   -0.8620    0.0000 C   0  0
   25.6940   -1.3110    0.0000 N   0  0
    8.5710   -0.4130    0.0000 C   0  0
    9.2630   -0.8620    0.0000 C   0  0
    9.9980   -0.4880    0.0000 C   0  0
   10.6900   -0.9370    0.0000 C   0  0
   11.4250   -0.5620    0.0000 C   0  0
   12.1170   -1.0120    0.0000 C   0  0
   12.8520   -0.6370    0.0000 C   0  0
   13.5440   -1.0870    0.0000 C   0  0
   14.2790   -0.7120    0.0000 C   0  0
   14.9710   -1.1620    0.0000 C   0  0
   15.7060   -0.7870    0.0000 C   0  0
   16.3980   -1.2360    0.0000 C   0  0
   17.1330   -0.8620    0.0000 C   0  0
   17.8240   -1.3110    0.0000 C   0  0
   18.5600   -0.9370    0.0000 C   0  0
   19.2520   -1.3860    0.0000 C   0  0
   19.2080   -2.2100    0.0000 O   0  0
   21.2840   -3.5580    0.0000 C   0  0
   20.5490   -3.9330    0.0000 C   0  0
   19.8570   -3.4830    0.0000 C   0  0
   19.1220   -3.8580    0.0000 C   0  0
   19.0780   -4.6820    0.0000 C   0  0
   18.3430   -5.0560    0.0000 C   0  0
   18.3000   -5.8800    0.0000 C   0  0
   17.5650   -6.2540    0.0000 C   0  0
   17.5220   -7.0780    0.0000 C   0  0
   16.7870   -7.4530    0.0000 C   0  0
   16.7440   -8.2770    0.0000 C   0  0
   16.0080   -8.6510    0.0000 C   0  0
   15.9650   -9.4750    0.0000 C   0  0
   15.2300   -9.8500    0.0000 C   0  0
   15.1870  -10.6730    0.0000 C   0  0
   14.4520  -11.0480    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4  7  1  0
  5 31  1  0
  6 29  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
2-hexadecanoyl-1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine

> <Source_Id>
HMDB11158

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-hexadecanoyl-1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
17376

> <Molecular_Formula>
C37H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.520291

$$$$

  SciTegic01210910592D

 44 43  0  0  1  0            999 V2000
   16.6810    0.2300    0.0000 C   0  0
   15.9670    0.6430    0.0000 C   0  0  1  0  0  0
   15.2520    0.2300    0.0000 C   0  0
   17.3960    0.6430    0.0000 O   0  0
   14.5380    0.6430    0.0000 O   0  0
   15.9670    1.4680    0.0000 O   0  0
   14.5380    1.4680    0.0000 C   0  0
   15.2520    1.8800    0.0000 C   0  0
   15.2520    2.7050    0.0000 O   0  0
   30.2560    0.6430    0.0000 C   0  0
   29.5420    0.2300    0.0000 C   0  0
   28.8270    0.6430    0.0000 C   0  0
   28.1130    0.2300    0.0000 C   0  0
   27.3980    0.6430    0.0000 C   0  0
   26.6840    0.2300    0.0000 C   0  0
   25.9700    0.6430    0.0000 C   0  0
   25.2550    0.2300    0.0000 C   0  0
   24.5410    0.6430    0.0000 C   0  0
   23.8260    0.2300    0.0000 C   0  0
   23.1120    0.6430    0.0000 C   0  0
   22.3970    0.2300    0.0000 C   0  0
   21.6830    0.6430    0.0000 C   0  0
   20.9680    0.2300    0.0000 C   0  0
   20.2540    0.6430    0.0000 C   0  0
   19.5390    0.2300    0.0000 C   0  0
   18.8250    0.6430    0.0000 C   0  0
   18.1100    0.2300    0.0000 C   0  0
   18.1100   -0.5950    0.0000 O   0  0
    3.1060    0.6430    0.0000 C   0  0
    3.8210    0.2300    0.0000 C   0  0
    4.5350    0.6430    0.0000 C   0  0
    5.2500    0.2300    0.0000 C   0  0
    5.9640    0.6430    0.0000 C   0  0
    6.6790    0.2300    0.0000 C   0  0
    7.3930    0.6430    0.0000 C   0  0
    8.1080    0.2300    0.0000 C   0  0
    8.8220    0.6430    0.0000 C   0  0
    9.5370    0.2300    0.0000 C   0  0
   10.2510    0.6430    0.0000 C   0  0
   10.9660    0.2300    0.0000 C   0  0
   11.6800    0.6430    0.0000 C   0  0
   12.3950    0.2300    0.0000 C   0  0
   13.1090    0.6430    0.0000 C   0  0
   13.8240    0.2300    0.0000 C   0  0
  2  1  1  1
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 27  1  0
  5 44  1  0
  6  8  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
2-acetyl-3-octadecanoyl-1-hexadecyl-sn-glycerol

> <Source_Id>
HMDB11159

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
2-acetyl-3-octadecanoyl-1-hexadecyl-sn-glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(=O)C

> <MMDid>
17377

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   11.3820  -10.9200    0.0000 N   0  0
   14.2400  -10.0950    0.0000 O   0  0
   12.0970   -8.8580    0.0000 N   0  0
   13.5260   -8.8580    0.0000 O   0  0
   10.6680   -9.6830    0.0000 O   0  0
   12.0970   -9.6830    0.0000 C   0  0
   13.5260   -9.6830    0.0000 C   0  0
   11.3820  -10.0950    0.0000 C   0  0
   12.8110  -10.0950    0.0000 C   0  0
    9.9300  -11.1500    0.0000 C   0  0
    9.3170  -11.7020    0.0000 O   0  0
   10.7150  -11.4050    0.0000 C   0  0
   12.0500  -11.4050    0.0000 C   0  0
   11.7950  -12.1900    0.0000 C   0  0
   10.9700  -12.1900    0.0000 C   0  0
    9.7590  -10.3430    0.0000 O   0  0
   12.2800  -12.8570    0.0000 O   0  0
  1  8  1  0
  1 12  1  0
  1 13  1  0
  2  7  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
 10 16  1  0
 12 15  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
M  END
> <Synonyms>
L-alpha-aspartyl-L-hydroxyproline

> <Source_Id>
HMDB11160

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-alpha-aspartyl-L-hydroxyproline

> <Canonical_Smiles>
NC(CC(=O)O)C(=O)N1CC(O)CC1C(=O)O

> <MMDid>
17378

> <Molecular_Formula>
C9H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.085188

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   11.4820  -11.2540    0.0000 C   0  0
   14.3400  -11.2540    0.0000 C   0  0
   10.7670  -11.6660    0.0000 O   0  0
   12.1960  -11.6660    0.0000 C   0  0
   14.3400  -10.4290    0.0000 O   0  0
   12.9110  -11.2540    0.0000 C   0  0
   13.6250  -11.6660    0.0000 C   0  0
   15.0540  -11.6660    0.0000 N   0  0
   11.4820  -10.4290    0.0000 O   0  0
   13.6250  -12.4920    0.0000 N   0  0
   14.5270  -13.0390    0.0000 C   0  0
   14.6990  -13.8460    0.0000 O   0  0
   15.1400  -12.4870    0.0000 C   0  0
   15.8080  -11.3310    0.0000 C   0  0
   16.3600  -11.9440    0.0000 C   0  0
   15.9470  -12.6580    0.0000 C   0  0
   13.7430  -12.7840    0.0000 O   0  0
   17.1800  -11.8580    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  1  9  1  0
  2  5  2  0
  2  7  1  0
  2  8  1  0
  4  6  1  0
  6  7  1  0
  7 10  1  0
  8 13  1  0
  8 14  1  0
 11 12  2  0
 11 13  1  0
 11 17  1  0
 13 16  1  0
 14 15  1  0
 15 16  1  0
 15 18  1  0
M  END
> <Synonyms>
L-alpha-glutamyl-L-hydroxyproline

> <Source_Id>
HMDB11161

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-alpha-glutamyl-L-hydroxyproline

> <Canonical_Smiles>
NC(CCC(=O)O)C(=O)N1CC(O)CC1C(=O)O

> <MMDid>
17379

> <Molecular_Formula>
C10H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.100838

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   13.4540   -6.3430    0.0000 O   0  0
   17.0270   -5.9310    0.0000 N   0  0
   14.8830   -7.1680    0.0000 N   0  0
   16.3120   -7.1680    0.0000 O   0  0
   14.1690   -5.1060    0.0000 O   0  0
   14.8830   -6.3430    0.0000 C   0  0
   16.3120   -6.3430    0.0000 C   0  0
   14.1690   -5.9310    0.0000 C   0  0
   15.5980   -5.9310    0.0000 C   0  0
   18.4560   -5.9310    0.0000 C   0  0
   18.4560   -5.1060    0.0000 O   0  0
   17.7410   -6.3430    0.0000 C   0  0
   17.7410   -7.1680    0.0000 C   0  0
   19.1700   -6.3430    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 12  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
 10 14  1  0
 12 13  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-alanine

> <Source_Id>
HMDB11162

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-alanine

> <Canonical_Smiles>
CC(NC(=O)CC(N)C(=O)O)C(=O)O

> <MMDid>
17380

> <Molecular_Formula>
C7H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.074623

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
   12.2040   -8.2270    0.0000 O   0  0
   15.7760   -8.6390    0.0000 N   0  0
   13.6330   -7.4020    0.0000 N   0  0
   15.0620   -7.4020    0.0000 O   0  0
   12.9180   -9.4640    0.0000 O   0  0
   13.6330   -8.2270    0.0000 C   0  0
   15.0620   -8.2270    0.0000 C   0  0
   12.9180   -8.6390    0.0000 C   0  0
   14.3470   -8.6390    0.0000 C   0  0
   17.2050   -6.9890    0.0000 O   0  0
   17.9200   -7.4020    0.0000 O   0  0
   18.6340   -8.6390    0.0000 O   0  0
   15.7760   -6.9890    0.0000 O   0  0
   16.4910   -8.2270    0.0000 C   0  0
   17.9200   -8.2270    0.0000 C   0  0
   16.4910   -7.4020    0.0000 C   0  0
   17.2050   -8.6390    0.0000 C   0  0
  1  8  1  0
  2  7  1  0
  2 14  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 16  1  0
 11 15  1  0
 12 15  2  0
 13 16  2  0
 14 16  1  0
 14 17  1  0
 15 17  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-aspartic acid

> <Source_Id>
HMDB11163

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-aspartic acid

> <Canonical_Smiles>
NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
17381

> <Molecular_Formula>
C8H12N2O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.064453

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   17.1910   -8.2810    0.0000 O   0  0
   20.7630   -7.8690    0.0000 N   0  0
   18.6200   -9.1060    0.0000 N   0  0
   20.0490   -9.1060    0.0000 O   0  0
   17.9050   -7.0440    0.0000 O   0  0
   18.6200   -8.2810    0.0000 C   0  0
   20.0490   -8.2810    0.0000 C   0  0
   17.9050   -7.8690    0.0000 C   0  0
   19.3340   -7.8690    0.0000 C   0  0
   23.6210   -7.8690    0.0000 C   0  0
   21.4780   -9.1060    0.0000 C   0  0
   23.6210   -7.0440    0.0000 O   0  0
   22.9060   -8.2810    0.0000 C   0  0
   20.7630   -9.5190    0.0000 O   0  0
   22.1920   -7.8690    0.0000 C   0  0
   21.4780   -8.2810    0.0000 C   0  0
   22.1920   -9.5190    0.0000 O   0  0
   24.3350   -8.2810    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 16  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 12  2  0
 10 13  1  0
 10 18  1  0
 11 14  2  0
 11 16  1  0
 11 17  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-glutamic acid

> <Source_Id>
HMDB11164

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-glutamic acid

> <Canonical_Smiles>
NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
17382

> <Molecular_Formula>
C9H14N2O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.080103

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   17.7720   -5.7930    0.0000 O   0  0
   21.3440   -5.3800    0.0000 N   0  0
   19.2010   -6.6180    0.0000 N   0  0
   20.6300   -6.6180    0.0000 O   0  0
   18.4860   -4.5550    0.0000 O   0  0
   19.2010   -5.7930    0.0000 C   0  0
   20.6300   -5.7930    0.0000 C   0  0
   18.4860   -5.3800    0.0000 C   0  0
   19.9150   -5.3800    0.0000 C   0  0
   22.7730   -5.3800    0.0000 C   0  0
   22.7730   -4.5550    0.0000 O   0  0
   22.0580   -5.7930    0.0000 C   0  0
   23.4870   -5.7930    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 12  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-glycine

> <Source_Id>
HMDB11165

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-glycine

> <Canonical_Smiles>
NC(CC(=O)NCC(=O)O)C(=O)O

> <MMDid>
17383

> <Molecular_Formula>
C6H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.058973

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
   14.6220   -8.5740    0.0000 O   0  0
   18.1940   -8.9860    0.0000 N   0  0
   16.0510   -7.7490    0.0000 N   0  0
   17.4800   -7.7490    0.0000 O   0  0
   15.3360   -9.8110    0.0000 O   0  0
   16.0510   -8.5740    0.0000 C   0  0
   17.4800   -8.5740    0.0000 C   0  0
   15.3360   -8.9860    0.0000 C   0  0
   16.7650   -8.9860    0.0000 C   0  0
   18.9080   -7.7490    0.0000 C   0  0
   18.9080   -8.5740    0.0000 C   0  0
   18.1940   -7.3360    0.0000 O   0  0
   19.6230   -8.9860    0.0000 C   0  0
   20.3370   -8.5740    0.0000 C   0  0
   20.3370   -7.7490    0.0000 C   0  0
   21.0520   -8.9860    0.0000 C   0  0
   19.6230   -7.3360    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 11  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  1  0
 10 12  2  0
 10 17  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-leucine

> <Source_Id>
HMDB11166

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-leucine

> <Canonical_Smiles>
CC(C)CC(NC(=O)CC(N)C(=O)O)C(=O)O

> <MMDid>
17384

> <Molecular_Formula>
C10H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.121573

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   12.2560   -9.9850    0.0000 O   0  0
   15.8280   -9.5720    0.0000 N   0  0
   13.6850  -10.8100    0.0000 N   0  0
   15.1140  -10.8100    0.0000 O   0  0
   12.9700   -8.7470    0.0000 O   0  0
   13.6850   -9.9850    0.0000 C   0  0
   15.1140   -9.9850    0.0000 C   0  0
   12.9700   -9.5720    0.0000 C   0  0
   14.3990   -9.5720    0.0000 C   0  0
   16.5430  -10.8100    0.0000 C   0  0
   16.5430   -9.9850    0.0000 C   0  0
   15.8280  -11.2220    0.0000 O   0  0
   17.2570   -9.5720    0.0000 C   0  0
   17.9720   -9.9850    0.0000 C   0  0
   18.6860   -9.5720    0.0000 C   0  0
   17.9720  -10.8100    0.0000 C   0  0
   18.6860  -11.2220    0.0000 C   0  0
   19.4010   -9.9850    0.0000 C   0  0
   19.4010  -10.8100    0.0000 C   0  0
   17.2570  -11.2220    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 11  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  1  0
 10 12  2  0
 10 20  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 18  1  0
 16 17  2  0
 17 19  1  0
 18 19  2  0
M  END
> <Synonyms>
L-beta-aspartyl-L-phenylalanine

> <Source_Id>
HMDB11167

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-phenylalanine

> <Canonical_Smiles>
NC(CC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O

> <MMDid>
17385

> <Molecular_Formula>
C13H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.105923

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   16.3310  -11.7010    0.0000 O   0  0
   19.9030  -11.2880    0.0000 N   0  0
   17.7600  -12.5260    0.0000 N   0  0
   19.1880  -12.5260    0.0000 O   0  0
   17.0450  -10.4630    0.0000 O   0  0
   17.7600  -11.7010    0.0000 C   0  0
   19.1880  -11.7010    0.0000 C   0  0
   17.0450  -11.2880    0.0000 C   0  0
   18.4740  -11.2880    0.0000 C   0  0
   20.6170  -12.5260    0.0000 C   0  0
   20.6170  -11.7010    0.0000 C   0  0
   21.3320  -12.9380    0.0000 O   0  0
   21.3320  -11.2880    0.0000 C   0  0
   22.0460  -11.7010    0.0000 O   0  0
   19.9030  -12.9380    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 11  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  1  0
 10 12  2  0
 10 15  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-serine

> <Source_Id>
HMDB11168

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-serine

> <Canonical_Smiles>
NC(CC(=O)NC(CO)C(=O)O)C(=O)O

> <MMDid>
17386

> <Molecular_Formula>
C7H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.069538

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   16.4140  -11.9900    0.0000 O   0  0
   19.9870  -11.5770    0.0000 N   0  0
   17.8430  -12.8150    0.0000 N   0  0
   19.2720  -12.8150    0.0000 O   0  0
   17.1290  -10.7520    0.0000 O   0  0
   17.8430  -11.9900    0.0000 C   0  0
   19.2720  -11.9900    0.0000 C   0  0
   17.1290  -11.5770    0.0000 C   0  0
   18.5580  -11.5770    0.0000 C   0  0
   20.7010  -11.9900    0.0000 C   0  0
   20.7010  -12.8150    0.0000 C   0  0
   19.9870  -13.2270    0.0000 O   0  0
   21.4160  -11.5770    0.0000 C   0  0
   21.4160  -10.7520    0.0000 O   0  0
   22.1300  -11.9900    0.0000 C   0  0
   21.4160  -13.2270    0.0000 O   0  0
  1  8  1  0
  2  7  1  0
  2 10  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
 10 11  1  0
 10 13  1  0
 11 12  2  0
 11 16  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
L-beta-aspartyl-L-threonine

> <Source_Id>
HMDB11169

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-beta-aspartyl-L-threonine

> <Canonical_Smiles>
CC(O)C(NC(=O)CC(N)C(=O)O)C(=O)O

> <MMDid>
17387

> <Molecular_Formula>
C8H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.085188

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   19.4800   -9.7960    0.0000 C   0  0
   16.6220   -9.7960    0.0000 C   0  0
   19.4800   -8.9710    0.0000 O   0  0
   18.7660  -10.2080    0.0000 C   0  0
   15.9080  -10.2080    0.0000 O   0  0
   18.0510   -9.7960    0.0000 C   0  0
   17.3370  -10.2080    0.0000 C   0  0
   16.6220   -8.9710    0.0000 O   0  0
   20.1950  -10.2080    0.0000 N   0  0
   17.3370  -11.0330    0.0000 N   0  0
   20.9090   -8.9710    0.0000 C   0  0
   20.9090   -9.7960    0.0000 C   0  0
   21.6240   -8.5580    0.0000 O   0  0
   21.6240  -10.2080    0.0000 C   0  0
   22.3380   -9.7960    0.0000 C   0  0
   21.6240  -11.0330    0.0000 C   0  0
   23.0530  -10.2080    0.0000 C   0  0
   20.1950   -8.5580    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  1  9  1  0
  2  5  2  0
  2  7  1  0
  2  8  1  0
  4  6  1  0
  6  7  1  0
  7 10  1  0
  9 12  1  0
 11 12  1  0
 11 13  2  0
 11 18  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Synonyms>
L-gamma-glutamyl-L-isoleucine

> <Source_Id>
HMDB11170

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-gamma-glutamyl-L-isoleucine

> <Canonical_Smiles>
CCC(C)C(NC(=O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
17388

> <Molecular_Formula>
C11H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.137223

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   19.8130   -9.2760    0.0000 C   0  0
   16.9550   -9.2760    0.0000 C   0  0
   19.8130   -8.4510    0.0000 O   0  0
   19.0980   -9.6890    0.0000 C   0  0
   16.2400   -9.6890    0.0000 O   0  0
   18.3840   -9.2760    0.0000 C   0  0
   17.6690   -9.6890    0.0000 C   0  0
   16.9550   -8.4510    0.0000 O   0  0
   20.5270   -9.6890    0.0000 N   0  0
   17.6690  -10.5140    0.0000 N   0  0
   21.2420   -8.4510    0.0000 C   0  0
   21.2420   -9.2760    0.0000 C   0  0
   20.5270   -8.0390    0.0000 O   0  0
   21.9560   -9.6890    0.0000 C   0  0
   22.6710   -9.2760    0.0000 C   0  0
   22.6710   -8.4510    0.0000 C   0  0
   23.3850   -9.6890    0.0000 C   0  0
   21.9560   -8.0390    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  1  9  1  0
  2  5  2  0
  2  7  1  0
  2  8  1  0
  4  6  1  0
  6  7  1  0
  7 10  1  0
  9 12  1  0
 11 12  1  0
 11 13  2  0
 11 18  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <Synonyms>
L-gamma-glutamyl-L-leucine

> <Source_Id>
HMDB11171

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-gamma-glutamyl-L-leucine

> <Canonical_Smiles>
CC(C)CC(NC(=O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
17389

> <Molecular_Formula>
C11H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.137223

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
   17.0280   -9.3120    0.0000 C   0  0
   14.1700   -9.3120    0.0000 C   0  0
   17.0280  -10.1370    0.0000 O   0  0
   16.3140   -8.8990    0.0000 C   0  0
   13.4560   -8.8990    0.0000 O   0  0
   15.5990   -9.3120    0.0000 C   0  0
   14.8850   -8.8990    0.0000 C   0  0
   14.1700  -10.1370    0.0000 O   0  0
   17.7430   -8.8990    0.0000 N   0  0
   14.8850   -8.0740    0.0000 N   0  0
   18.4570  -10.1370    0.0000 C   0  0
   18.4570   -9.3120    0.0000 C   0  0
   19.1720  -10.5490    0.0000 O   0  0
   19.1720   -8.8990    0.0000 C   0  0
   19.1720   -8.0740    0.0000 C   0  0
   19.8860   -9.3120    0.0000 C   0  0
   17.7430  -10.5490    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  1  9  1  0
  2  5  2  0
  2  7  1  0
  2  8  1  0
  4  6  1  0
  6  7  1  0
  7 10  1  0
  9 12  1  0
 11 12  1  0
 11 13  2  0
 11 17  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
M  END
> <Synonyms>
L-gamma-glutamyl-L-valine

> <Source_Id>
HMDB11172

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-gamma-glutamyl-L-valine

> <Canonical_Smiles>
CC(C)C(NC(=O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
17390

> <Molecular_Formula>
C10H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.121573

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   18.8360   -7.6260    0.0000 C   0  0
   19.0080   -6.8190    0.0000 O   0  0
   19.2780   -8.9840    0.0000 N   0  0
   19.4490   -8.1780    0.0000 C   0  0
   18.0520   -7.8800    0.0000 N   0  0
   17.3840   -6.5710    0.0000 C   0  0
   16.6700   -6.1580    0.0000 O   0  0
   17.3840   -7.3960    0.0000 C   0  0
   17.7970   -8.6650    0.0000 C   0  0
   16.9720   -8.6650    0.0000 C   0  0
   16.7170   -7.8800    0.0000 C   0  0
   18.0990   -6.1580    0.0000 O   0  0
   16.4870   -9.3320    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  1  5  1  0
  3  4  1  0
  5  8  1  0
  5  9  1  0
  6  7  2  0
  6  8  1  0
  6 12  1  0
  8 11  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
M  END
> <Synonyms>
L-glycyl-L-hydroxyproline

> <Source_Id>
HMDB11173

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-glycyl-L-hydroxyproline

> <Canonical_Smiles>
NCC(=O)N1CC(O)CC1C(=O)O

> <MMDid>
17391

> <Molecular_Formula>
C7H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.079708

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   14.0070   -9.4360    0.0000 C   0  0
   14.7210   -9.0240    0.0000 C   0  0
   13.2920   -9.0240    0.0000 O   0  0
   14.7210   -8.1990    0.0000 N   0  0
   15.4360   -9.4360    0.0000 C   0  0
   16.1500   -9.0240    0.0000 C   0  0
   15.4360  -10.2610    0.0000 C   0  0
   16.8650   -9.4360    0.0000 C   0  0
   14.0070  -10.2610    0.0000 N   0  0
   12.5550  -10.4910    0.0000 C   0  0
   11.9420  -11.0430    0.0000 O   0  0
   13.3400  -10.7460    0.0000 C   0  0
   14.6740  -10.7460    0.0000 C   0  0
   14.4200  -11.5310    0.0000 C   0  0
   13.5940  -11.5310    0.0000 C   0  0
   12.3830   -9.6840    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  9  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 12  1  0
  9 13  1  0
 10 11  2  0
 10 12  1  0
 10 16  1  0
 12 15  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Synonyms>
L-isoleucyl-L-proline

> <Source_Id>
HMDB11174

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-isoleucyl-L-proline

> <Canonical_Smiles>
CCC(C)C(N)C(=O)N1CCCC1C(=O)O

> <MMDid>
17392

> <Molecular_Formula>
C11H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.147393

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   13.9110   -9.2280    0.0000 C   0  0
   14.6250   -8.8150    0.0000 C   0  0
   13.1960   -8.8150    0.0000 O   0  0
   15.3400   -9.2280    0.0000 C   0  0
   14.6250   -7.9900    0.0000 N   0  0
   16.0540   -8.8150    0.0000 C   0  0
   16.0540   -7.9900    0.0000 C   0  0
   16.7690   -9.2280    0.0000 C   0  0
   13.9110  -10.0530    0.0000 N   0  0
   12.4590  -10.2830    0.0000 C   0  0
   11.8460  -10.8350    0.0000 O   0  0
   13.2430  -10.5380    0.0000 C   0  0
   14.5780  -10.5380    0.0000 C   0  0
   14.3230  -11.3220    0.0000 C   0  0
   13.4980  -11.3220    0.0000 C   0  0
   12.2870   -9.4760    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  9  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  9 12  1  0
  9 13  1  0
 10 11  2  0
 10 12  1  0
 10 16  1  0
 12 15  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Synonyms>
L-leucyl-L-proline

> <Source_Id>
HMDB11175

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-leucyl-L-proline

> <Canonical_Smiles>
CC(C)CC(N)C(=O)N1CCCC1C(=O)O

> <MMDid>
17393

> <Molecular_Formula>
C11H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.147393

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   16.2300  -11.3460    0.0000 C   0  0
   16.4020  -10.5390    0.0000 C   0  0
   16.8430  -11.8980    0.0000 O   0  0
   15.7890   -9.9870    0.0000 C   0  0
   17.1860  -10.2840    0.0000 N   0  0
   15.9600   -9.1800    0.0000 C   0  0
   15.3470   -8.6280    0.0000 C   0  0
   16.7450   -8.9250    0.0000 C   0  0
   16.9160   -8.1180    0.0000 C   0  0
   15.5190   -7.8210    0.0000 C   0  0
   16.3030   -7.5660    0.0000 C   0  0
   15.4460  -11.6010    0.0000 N   0  0
   14.7780  -10.2910    0.0000 C   0  0
   14.0640   -9.8790    0.0000 O   0  0
   14.7780  -11.1160    0.0000 C   0  0
   15.1910  -12.3860    0.0000 C   0  0
   14.3660  -12.3860    0.0000 C   0  0
   14.1110  -11.6010    0.0000 C   0  0
   15.4930   -9.8790    0.0000 O   0  0
   13.8810  -13.0530    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1 12  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  8  9  2  0
  9 11  1  0
 10 11  2  0
 12 15  1  0
 12 16  1  0
 13 14  2  0
 13 15  1  0
 13 19  1  0
 15 18  1  0
 16 17  1  0
 17 18  1  0
 17 20  1  0
M  END
> <Synonyms>
L-phenylalanyl-L-hydroxyproline

> <Source_Id>
HMDB11176

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-phenylalanyl-L-hydroxyproline

> <Canonical_Smiles>
NC(Cc1ccccc1)C(=O)N2CC(O)CC2C(=O)O

> <MMDid>
17394

> <Molecular_Formula>
C14H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.126658

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   16.0510  -11.6190    0.0000 C   0  0
   16.2220  -10.8120    0.0000 C   0  0
   16.6640  -12.1710    0.0000 O   0  0
   15.6090  -10.2600    0.0000 C   0  0
   17.0070  -10.5570    0.0000 N   0  0
   15.7810   -9.4530    0.0000 C   0  0
   15.1680   -8.9010    0.0000 C   0  0
   16.5660   -9.1980    0.0000 C   0  0
   16.7370   -8.3910    0.0000 C   0  0
   15.3390   -8.0940    0.0000 C   0  0
   16.1240   -7.8390    0.0000 C   0  0
   15.2660  -11.8740    0.0000 N   0  0
   14.5990  -10.5640    0.0000 C   0  0
   13.8840  -10.1520    0.0000 O   0  0
   14.5990  -11.3890    0.0000 C   0  0
   15.0110  -12.6590    0.0000 C   0  0
   14.1860  -12.6590    0.0000 C   0  0
   13.9310  -11.8740    0.0000 C   0  0
   15.3130  -10.1520    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1 12  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  8  9  2  0
  9 11  1  0
 10 11  2  0
 12 15  1  0
 12 16  1  0
 13 14  2  0
 13 15  1  0
 13 19  1  0
 15 18  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Synonyms>
L-phenylalanyl-L-proline

> <Source_Id>
HMDB11177

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-phenylalanyl-L-proline

> <Canonical_Smiles>
NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)O

> <MMDid>
17395

> <Molecular_Formula>
C14H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.131743

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   13.0500   -9.1680    0.0000 C   0  0
   12.3350   -8.7550    0.0000 O   0  0
   13.0500   -9.9930    0.0000 C   0  0
   13.7170  -10.4780    0.0000 N   0  0
   13.4620  -11.2620    0.0000 C   0  0
   12.6370  -11.2620    0.0000 C   0  0
   12.3820  -10.4780    0.0000 C   0  0
   13.7640   -8.7550    0.0000 N   0  0
   15.1930   -8.7550    0.0000 C   0  0
   15.1930   -7.9300    0.0000 O   0  0
   14.4790   -9.1680    0.0000 C   0  0
   15.9080   -9.1680    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8 11  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
M  END
> <Synonyms>
L-prolyl-L-glycine

> <Source_Id>
HMDB11178

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-prolyl-L-glycine

> <Canonical_Smiles>
OC(=O)CNC(=O)C1CCCN1

> <MMDid>
17396

> <Molecular_Formula>
C7H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.084793

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   12.9630   -8.9840    0.0000 C   0  0
   12.9630   -9.8090    0.0000 O   0  0
   12.2480   -8.5710    0.0000 C   0  0
   11.4950   -8.9070    0.0000 N   0  0
   10.9430   -8.2940    0.0000 C   0  0
   11.3550   -7.5790    0.0000 C   0  0
   12.1620   -7.7510    0.0000 C   0  0
   13.6770   -8.5710    0.0000 N   0  0
   14.3920   -9.8090    0.0000 C   0  0
   14.3920   -8.9840    0.0000 C   0  0
   15.1060  -10.2210    0.0000 O   0  0
   15.1060   -8.5710    0.0000 C   0  0
   15.8210   -8.9840    0.0000 C   0  0
   16.5350   -8.5710    0.0000 C   0  0
   15.8210   -9.8090    0.0000 C   0  0
   16.5350  -10.2210    0.0000 C   0  0
   17.2500   -8.9840    0.0000 C   0  0
   17.2500   -9.8090    0.0000 C   0  0
   13.6770  -10.2210    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8 10  1  0
  9 10  1  0
  9 11  2  0
  9 19  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 14 17  1  0
 15 16  2  0
 16 18  1  0
 17 18  2  0
M  END
> <Synonyms>
L-prolyl-L-phenylalanine

> <Source_Id>
HMDB11179

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-prolyl-L-phenylalanine

> <Canonical_Smiles>
OC(=O)C(Cc1ccccc1)NC(=O)C2CCCN2

> <MMDid>
17397

> <Molecular_Formula>
C14H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.131743

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
   13.5240   -7.9500    0.0000 C   0  0
   12.8100   -7.5380    0.0000 O   0  0
   13.5240   -8.7750    0.0000 C   0  0
   14.1920   -9.2600    0.0000 N   0  0
   13.9370  -10.0450    0.0000 C   0  0
   13.1120  -10.0450    0.0000 C   0  0
   12.8570   -9.2600    0.0000 C   0  0
   14.2390   -7.5380    0.0000 N   0  0
   15.1640   -8.6800    0.0000 C   0  0
   15.9490   -8.9350    0.0000 O   0  0
   14.9920   -7.8730    0.0000 C   0  0
   14.3250   -6.7170    0.0000 C   0  0
   15.1320   -6.5460    0.0000 C   0  0
   15.5450   -7.2600    0.0000 C   0  0
   14.5510   -9.2320    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  8  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8 11  1  0
  8 12  1  0
  9 10  2  0
  9 11  1  0
  9 15  1  0
 11 14  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
L-prolyl-L-proline

> <Source_Id>
HMDB11180

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
L-prolyl-L-proline

> <Canonical_Smiles>
OC(=O)C1CCCN1C(=O)C2CCCN2

> <MMDid>
17398

> <Molecular_Formula>
C10H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.116093

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
   20.9800   -9.0380    0.0000 C   0  0
   21.2600   -8.2620    0.0000 C   0  0  1  0  0  0
   20.7280   -7.6320    0.0000 C   0  0
   19.9160   -7.7770    0.0000 C   0  0
   19.6360   -8.5530    0.0000 C   0  0  2  0  0  0
   20.1670   -9.1830    0.0000 C   0  0
   19.3840   -7.1460    0.0000 C   0  0
   18.5720   -7.2910    0.0000 C   0  0
   18.2920   -8.0670    0.0000 C   0  0  2  0  0  0
   18.8230   -8.6980    0.0000 C   0  0  2  0  0  0
   17.4800   -8.2120    0.0000 C   0  0  1  0  0  0
   17.1990   -8.9880    0.0000 C   0  0  2  0  0  0
   17.7310   -9.6190    0.0000 C   0  0
   18.5430   -9.4740    0.0000 C   0  0
   16.8280   -7.7060    0.0000 C   0  0
   16.1450   -8.1690    0.0000 C   0  0
   16.3750   -8.9620    0.0000 C   0  0
   22.0720   -8.1170    0.0000 O   0  0
   16.8390   -9.7310    0.0000 C   0  0
   15.8680   -9.6130    0.0000 C   0  0  2  0  0  0
   16.1790  -10.3770    0.0000 C   0  0
   15.0510   -9.5000    0.0000 C   0  0
   14.5450  -10.1510    0.0000 C   0  0
   13.7270  -10.0380    0.0000 C   0  0  2  0  0  0
   13.2210  -10.6900    0.0000 C   0  0
   13.5320  -11.4540    0.0000 C   0  0
   12.4040  -10.5770    0.0000 C   0  0
   19.3550   -9.3290    0.0000 C   0  0
   13.4160   -9.2740    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2 18  1  1
  3  4  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  6
  5 10  1  0
  5 28  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 10 14  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  6
 12 17  1  0
 12 19  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 29  1  6
 25 26  1  0
 25 27  1  0
M  END
> <Synonyms>
Brassicasterol

> <Source_Id>
HMDB11181

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
Brassicasterol

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
17399

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   35.1580  -14.7820    0.0000 C   0  0
   34.4440  -15.1950    0.0000 C   0  0  1  0  0  0
   33.7290  -14.7820    0.0000 C   0  0
   35.8720  -15.1950    0.0000 O   0  0
   33.0150  -15.1950    0.0000 O   0  0
   34.4440  -16.0200    0.0000 O   0  0
   24.4410  -15.1950    0.0000 C   0  0
   25.1560  -14.7820    0.0000 C   0  0
   25.8700  -15.1950    0.0000 C   0  0
   26.5840  -14.7820    0.0000 C   0  0
   27.2990  -15.1950    0.0000 C   0  0
   28.0130  -14.7820    0.0000 C   0  0
   28.7280  -15.1950    0.0000 C   0  0
   29.4420  -14.7820    0.0000 C   0  0
   30.1570  -15.1950    0.0000 C   0  0
   30.8710  -14.7820    0.0000 C   0  0
   31.5860  -15.1950    0.0000 C   0  0
   32.3000  -14.7820    0.0000 C   0  0
   32.3000  -13.9570    0.0000 O   0  0
   38.7300  -23.4450    0.0000 C   0  0
   38.7300  -22.6200    0.0000 C   0  0
   38.0160  -22.2070    0.0000 C   0  0
   38.0160  -21.3820    0.0000 C   0  0
   37.3020  -20.9700    0.0000 C   0  0
   37.3020  -20.1450    0.0000 C   0  0
   36.5870  -19.7320    0.0000 C   0  0
   36.5870  -18.9070    0.0000 C   0  0
   35.8720  -18.4950    0.0000 C   0  0
   35.8720  -17.6700    0.0000 C   0  0
   35.1580  -17.2570    0.0000 C   0  0
   35.1580  -16.4320    0.0000 C   0  0
   35.8720  -16.0200    0.0000 O   0  0
   44.4460  -15.1950    0.0000 C   0  0
   43.7320  -14.7820    0.0000 C   0  0
   43.0170  -15.1950    0.0000 C   0  0
   42.3030  -14.7820    0.0000 C   0  0
   41.5880  -15.1950    0.0000 C   0  0
   40.8740  -14.7820    0.0000 C   0  0
   40.1590  -15.1950    0.0000 C   0  0
   39.4450  -14.7820    0.0000 C   0  0
   38.7300  -15.1950    0.0000 C   0  0
   38.0160  -14.7820    0.0000 C   0  0
   37.3020  -15.1950    0.0000 C   0  0
   36.5870  -14.7820    0.0000 C   0  0
   36.5870  -13.9570    0.0000 O   0  0
  2  1  1  6
  1  4  1  0
  2  3  1  0
  2  6  1  0
  3  5  1  0
  4 44  1  0
  5 18  1  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
TG(12:0/12:0/12:0)

> <Source_Id>
HMDB11188

> <Source>
HMDB

> <Origin>
Human_Metabolite

> <PreferredName>
TG(12:0/12:0/12:0)

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <MMDid>
17400

> <Molecular_Formula>
C39H74O6

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.54854

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 12 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  1  0
 24 25  2  3
 25  4  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32  3  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 10  5  1  0
  7 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 43 49  2  3
 49  6  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 52 58  1  0
 58 59  2  3
 59 60  1  0
 60  5  1  0
 60 51  1  0
 59  2  1  0
 58 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
M  CHG  1   5   2
M  END
> <Synonyms>
cobalt-precorrin-3

> <Source_Id>
CPD-9040

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-3

> <Canonical_Smiles>
CC1=C2N3C(=CC4=N5C(=Cc6c(CC(=O)O)c(CCC(=O)O)c7Cc8c(CCC(=O)O)c(CC(=O)O)c1n8[Co+2]35n67)C(CCC(=O)O)C4(C)CC(=O)O)C(CCC(=O)O)C2(C)CC(=O)O

> <MMDid>
17401

> <Molecular_Formula>
C43H47CoN4O16

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
934.2330092

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  3
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 14  1  0
 44 45  1  0
 45 41  1  0
 45 28  2  3
 44  4  1  0
 43 46  1  0
 46 47  2  3
 47  3  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  1  0
 54 42  1  0
 54 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60 42  1  0
 13 62  1  0
  2 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
M  CHG  1  44   2
M  END
> <Synonyms>
cobalt-precorrin-5A

> <Source_Id>
CPD-9042

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-5A

> <Canonical_Smiles>
CC1OC(=O)CC2(C)C(CCC(=O)O)C3=CC4=N5C(=C(CCC(=O)O)C4(C)CC(=O)O)CC6(C)C(=C(CCC(=O)O)C7=N6[Co+2]58N3C12C9=C(CC(=O)O)C(C)(CCC(=O)O)C(=N89)C7)CC(=O)O

> <MMDid>
17402

> <Molecular_Formula>
C45H53CoN4O16

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
964.2799592

$$$$

  SciTegic01210910592D

 65 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  2  3
 24 10  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  3
 35  7  1  0
 34 36  1  0
 36 25  1  0
 36  9  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 11 42  1  0
 42 43  2  3
 43 44  1  0
 44  9  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 52  2  3
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 45 58  1  0
 58 59  1  0
 59  8  1  0
 59 60  2  3
 60  2  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
M  CHG  1   9   2
M  END
> <Synonyms>
cobalt-precorrin-6A

> <Source_Id>
CPD-9043

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-6A

> <Canonical_Smiles>
CC1(CCC(=O)O)C(=C2N3=C1C=C4N5[Co+2]36N7C(=CC8=N6C(=C(CCC(=O)O)C8(C)CC(=O)O)CC5(C)C(=C4CCC(=O)O)CC(=O)O)C(CCC(=O)O)C(C)(CC(=O)O)C27C)CC(=O)O

> <MMDid>
17403

> <Molecular_Formula>
C44H52CoN4O16

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
951.2721342

$$$$

  SciTegic01210910592D

 65 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  3
 35  7  1  0
 34 36  1  0
 36 25  1  0
 36  9  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 11 42  1  0
 42 43  2  3
 43 44  1  0
 44  9  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 52  2  3
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 45 58  1  0
 58 59  1  0
 59  8  1  0
 59 60  2  3
 60  2  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
M  CHG  1   9   2
M  END
> <Synonyms>
cobalt-precorrin-6B

> <Source_Id>
CPD-9044

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-6B

> <Canonical_Smiles>
CC1(CCC(=O)O)C(CC(=O)O)C2N3=C1C=C4N5[Co+2]36N7C(=CC8=N6C(=C(CCC(=O)O)C8(C)CC(=O)O)CC5(C)C(=C4CCC(=O)O)CC(=O)O)C(CCC(=O)O)C(C)(CC(=O)O)C27C

> <MMDid>
17404

> <Molecular_Formula>
C44H54CoN4O16

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
953.2877842

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  3
 35 25  1  0
 35  9  1  0
 34 36  1  0
 36 37  1  0
 36  7  2  3
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 11 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  3
 46  9  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  3
 51 45  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 47 57  1  0
 57 58  1  0
 58  8  2  3
 58 59  1  0
 59  2  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
M  CHG  1   9   2
M  END
> <Synonyms>
cobalt-precorrin-8x

> <Source_Id>
CPD-9045

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-8x

> <Canonical_Smiles>
CC1C2=N3[Co+2]45N6=C1C(C)(CCC(=O)O)C(CC(=O)O)C6C7(C)N4=C(C(CCC(=O)O)C7(C)CC(=O)O)C(=C8N5=C(CC3(C)C(=C2CCC(=O)O)C)C(CCC(=O)O)C8(C)CC(=O)O)C

> <MMDid>
17405

> <Molecular_Formula>
C45H60CoN4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
939.3449042

$$$$

  SciTegic01210910592D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17  9  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11 23  1  0
 23 24  2  3
 24  4  1  0
 24 25  1  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 10  5  1  0
  7 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 42  2  3
 42  6  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  1  0
 45 51  1  0
 51 52  1  0
 52 53  2  3
 53  5  1  0
 53 44  1  0
 52 54  1  0
 54  3  2  3
 51 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  CHG  1   5   2
M  END
> <Synonyms>
cobalt-precorrin-2

> <Source_Id>
CPD-9039

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-2

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=Cc3c(CC(=O)O)c(CCC(=O)O)c4Cc5c(CCC(=O)O)c(CC(=O)O)c6C=C7N8=C(C=C1N2[Co+2]8(n34)n56)C(CCC(=O)O)C7(C)CC(=O)O

> <MMDid>
17406

> <Molecular_Formula>
C42H45CoN4O16

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
920.2173592

$$$$

  SciTegic01210910592D

 66 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  3
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 49 55  1  0
 55 56  2  3
 56 57  1  0
 56  3  1  0
 55 58  1  0
 58 42  1  0
 58 59  1  0
 59 14  1  0
 59 60  1  0
 60 41  1  0
 60 28  2  3
 59  4  1  0
 42 61  1  0
 13 62  1  0
  2 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
M  CHG  1  59   2
M  END
> <Synonyms>
cobalt-precorrin-7

> <Source_Id>
CPD-9048

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-7

> <Canonical_Smiles>
CC1=C2C(CCC(=O)O)C(C)(CC(=O)O)C3(C)C4C(CC(=O)O)C(C)(CCC(=O)O)C5=N4[Co+2]6(N23)N7C(=C5)C(=C(CC(=O)O)C7(C)CC8=C(CCC(=O)O)C(C)(CC(=O)O)C1=N68)CCC(=O)O

> <MMDid>
17407

> <Molecular_Formula>
C45H56CoN4O16

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
967.3034342

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  3
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  2  3
 41 42  2  3
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 49 55  1  0
 55 56  2  3
 56  3  1  0
 55 57  1  0
 57 42  1  0
 57 58  1  0
 58 14  1  0
 58 59  1  0
 59 41  1  0
 59 28  2  3
 58  4  1  0
 13 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  CHG  1  58   2
M  END
> <Synonyms>
cobalt-precorrin-5B

> <Source_Id>
CPD-9047

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-5B

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=CC3=N4C(=C(CCC(=O)O)C3(C)CC(=O)O)CC5(C)C(=C(CCC(=O)O)C6=N5[Co+2]47N2C1=C8=C(CC(=O)O)C(C)(CCC(=O)O)C(=N78)C6)CC(=O)O

> <MMDid>
17408

> <Molecular_Formula>
C43H50CoN4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
937.2564842

$$$$

  SciTegic01210910592D

 61 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6  2  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 13  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 28  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 30 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 43  1  0
 46 48  1  0
 48  3  2  3
 45 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
  2 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
M  END
> <Synonyms>
precorrin-1

> <Source_Id>
CPD-9038

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-1

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=NC1=Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(C2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
17409

> <Molecular_Formula>
C41H46N4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.290886

$$$$

  SciTegic01210910592D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 26  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  2  3
 50 41  1  0
 49 51  1  0
 51  3  2  3
 51 52  1  0
 48 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 41 58  1  0
 13 59  1  0
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Synonyms>
precorrin-8x

> <Source_Id>
CPD-686

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-8x

> <Canonical_Smiles>
CC1C2=NC(C)(CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)O)C4CCC(=O)O)C(C)(CC(=O)O)C3CCC(=O)O)C(=C2CCC(=O)O)C

> <MMDid>
17410

> <Molecular_Formula>
C45H60N4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.410606

$$$$

  SciTegic01210910592D

 64 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  3
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 28  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 43  1  0
 51 53  2  3
 53  3  1  0
 50 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 43 59  1  0
 13 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Synonyms>
precorrin-6A

> <Source_Id>
CPD-675

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-6A

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=CC3=NC(=C(CCC(=O)O)C3(C)CC(=O)O)CC4(C)NC(=CC5=NC(=C(CC(=O)O)C5(C)CCC(=O)O)C1(C)N2)C(=C4CC(=O)O)CCC(=O)O

> <MMDid>
17411

> <Molecular_Formula>
C44H54N4O16

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.353486

$$$$

  SciTegic01210910592D

 64 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  2  0
  8  4  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  6 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 36  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 39 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 38 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54  2  1  0
 54 55  1  0
 55 51  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 52 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Synonyms>
precorrin-3B

> <Source_Id>
CPD-643

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-3B

> <Canonical_Smiles>
CC1(O)c2[nH]c(Cc3[nH]c(CC4=C(CCC(=O)O)C(C)(CC(=O)O)C(=N4)C=C5NC16OC(=O)CC6(C)C5CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CCC(=O)O)c2CC(=O)O

> <MMDid>
17412

> <Molecular_Formula>
C43H50N4O17

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.317101

$$$$

  SciTegic01210910592D

 66 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  3
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 28  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 43  1  0
 51 53  2  3
 53  3  1  0
 50 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 43 59  1  0
 59 60  1  0
 59 61  2  0
 13 62  1  0
  2 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
M  END
> <Synonyms>
precorrin-5

> <Source_Id>
CPD-662

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-5

> <Canonical_Smiles>
CC(=O)C12NC(=CC3=NC(=C(CCC(=O)O)C3(C)CC(=O)O)CC4(C)N=C(CC5=NC1=C(CC(=O)O)C5(C)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(CCC(=O)O)C2(C)CC(=O)O

> <MMDid>
17413

> <Molecular_Formula>
C45H54N4O17

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.348401

$$$$

  SciTegic01210910592D

 62 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 13  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 28  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 30 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  2  3
 52 43  1  0
 51 53  1  0
 53  3  2  3
 50 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
  2 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
M  END
> <Synonyms>
precorrin-2

> <Source_Id>
DIHYDROSIROHYDROCHLORIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-2

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=Cc3[nH]c(Cc4[nH]c(C=C5N=C(C=C1N2)C(CCC(=O)O)C5(C)CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
17414

> <Molecular_Formula>
C42H48N4O16

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.306536

$$$$

  SciTegic01210910592D

 65 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10 12  2  0
  7  3  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 21 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 41 47  2  3
 47 48  1  0
 48 35  1  0
 48 49  1  0
 49  4  1  0
 49 20  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  3
 56  3  1  0
 56 50  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 53 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
M  CHG  1  49   2
M  END
> <Synonyms>
cobalt-precorrin-4

> <Source_Id>
CPD-9041

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-precorrin-4

> <Canonical_Smiles>
CC1OC(=O)CC2(C)C(CCC(=O)O)C3=CC4=N5C(=C(CCC(=O)O)C4(C)CC(=O)O)Cc6c(CC(=O)O)c(CCC(=O)O)c7CC8=N9C(=C(CC(=O)O)C8(C)CCC(=O)O)C12N3[Co+2]59n67

> <MMDid>
17415

> <Molecular_Formula>
C44H50CoN4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
949.2564842

$$$$

  SciTegic01210910592D

 64 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 41 33  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 35 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 50 56  1  0
 56 57  1  0
 57 58  2  3
 58  7  1  0
 57 59  1  0
 59 48  1  0
 56 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Synonyms>
precorrin-6B

> <Source_Id>
CPD-679

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-6B

> <Canonical_Smiles>
CC1(CCC(=O)O)C(CC(=O)O)C2N=C1CC3=NC(C)(CC4=C(CCC(=O)O)C(C)(CC(=O)O)C(=N4)C=C5NC2(C)C(C)(CC(=O)O)C5CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
17416

> <Molecular_Formula>
C44H56N4O16

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.369136

$$$$

  SciTegic01210910592D

 65 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8  4  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  6 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 22 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 36  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 39 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 38 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  2  3
 55  4  1  0
 55 56  1  0
 56 51  2  3
 54 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 52 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
M  END
> <Synonyms>
precorrin-4

> <Source_Id>
CPD-651

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-4

> <Canonical_Smiles>
CC(=O)C12NC(=CC3=NC(=C(CCC(=O)O)C3(C)CC(=O)O)Cc4[nH]c(CC5=NC1=C(CC(=O)O)C5(C)CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)C2(C)CC(=O)O

> <MMDid>
17417

> <Molecular_Formula>
C44H52N4O17

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.332751

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  1  0
 55  3  2  3
 55 56  1  0
 54 57  2  3
 57 41  1  0
 57 58  1  0
 58 14  1  0
 58 59  1  0
 59 40  1  0
 59 27  2  3
 58  4  1  0
 41 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  CHG  1  58   2
M  END
> <Synonyms>
cobyrinate

> <Source_Id>
CPD-9049

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobyrinate

> <Canonical_Smiles>
CC1=C2C(CCC(=O)O)C(C)(C)C3=N2[Co+2]45N6=C1C(C)(CCC(=O)O)C(CC(=O)O)C6C7(C)N4=C(C(CCC(=O)O)C7(C)CC(=O)O)C(=C8N5=C(C3)C(CCC(=O)O)C8(C)CC(=O)O)C

> <MMDid>
17418

> <Molecular_Formula>
C45H60CoN4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
939.3449042

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  1  0
 55  3  2  3
 55 56  1  0
 54 57  2  3
 57 41  1  0
 57 58  1  0
 58 14  1  0
 58 59  1  0
 59 40  1  0
 59 27  1  0
 58  4  1  0
 41 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  CHG  1  58   1
M  END
> <Synonyms>
cobyrate

> <Source_Id>
CPD-9083

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobyrate

> <Canonical_Smiles>
CC1=C2N3C(C(CC(=O)N)C2(C)CCC(=O)O)C4(C)N5=C(C(CCC(=O)N)C4(C)CC(=O)N)C(=C6N7=C(C=C8N(=C1C(CCC(=O)N)C8(C)C)[Co+]357)C(CCC(=O)N)C6(C)CC(=O)N)C

> <MMDid>
17419

> <Molecular_Formula>
C45H65CoN10O8

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
10

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
932.4324342

$$$$

  SciTegic01210910592D

 60 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14  7  1  0
 14 15  2  3
 15 16  1  0
 16  5  2  3
 16 17  1  0
 17 18  1  0
 17  3  1  0
  8 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  3
 25  6  1  0
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38  4  2  3
 37 39  1  0
 39  6  1  0
 39 40  1  0
 40 26  1  0
 40 34  2  3
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
M  END
> <Synonyms>
bacteriochlorophyll g

> <Source_Id>
CPD-9095

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bacteriochlorophyll g

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C=C)C9=C2)C)n4c56

> <MMDid>
17420

> <Molecular_Formula>
C50H60MgN4O5

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.360839

$$$$

  SciTegic01210910592D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  3
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38  4  2  3
 37 39  1  0
 39 40  1  0
 40 34  2  3
 40 26  1  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
tetrahydrogeranylgeranyl-bacteriopheophytin

> <Source_Id>
CPD-9100

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrogeranylgeranyl-bacteriopheophytin

> <Canonical_Smiles>
CCC1C(C)C2=NC1=Cc3[nH]c4C(=C5N=C(C=C6NC(=C2)C(=C6C)C(=O)C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C(C(=O)OC)C(=O)c4c3C

> <MMDid>
17421

> <Molecular_Formula>
C55H74N4O6

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.560836

$$$$

  SciTegic01210910592D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  3
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38  4  2  3
 37 39  1  0
 39 40  1  0
 40 34  2  3
 40 26  1  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
bacteriopheophytin a

> <Source_Id>
CPD-9096

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bacteriopheophytin a

> <Canonical_Smiles>
CCC1C(C)C2=NC1=Cc3[nH]c4C(=C5N=C(C=C6NC(=C2)C(=C6C)C(=O)C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C(=O)c4c3C

> <MMDid>
17422

> <Molecular_Formula>
C55H76N4O6

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.576486

$$$$

  SciTegic01210910592D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 12 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  3
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38  4  2  3
 37 39  1  0
 39 40  1  0
 40 26  1  0
 40 34  2  3
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
geranylgeranyl-bacteriopheophytin

> <Source_Id>
CPD-9098

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranylgeranyl-bacteriopheophytin

> <Canonical_Smiles>
CCC1C(C)C2=NC1=Cc3[nH]c4C(=C5N=C(C=C6NC(=C2)C(=C6C)C(=O)C)C(C)C5CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(C(=O)OC)C(=O)c4c3C

> <MMDid>
17423

> <Molecular_Formula>
C55H70N4O6

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.529536

$$$$

  SciTegic01210910592D

 67 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21  4  2  3
 20 22  1  0
 22 23  1  0
 23 17  2  3
 23  9  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  7  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30  6  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 29  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 31 38  2  3
 38 39  1  0
 39  5  2  3
 39 40  1  0
 40  3  1  0
 40 41  1  0
 41 42  2  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
M  END
> <Synonyms>
bacteriochlorophyll b

> <Source_Id>
CPD-9091

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bacteriochlorophyll b

> <Canonical_Smiles>
CCC1C(C=O)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(=O)C)C9=C2)C)n4c56

> <MMDid>
17424

> <Molecular_Formula>
C55H72MgN4O7

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.444569

$$$$

  SciTegic01210910592D

 46 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21  4  2  3
 20 22  1  0
 22 23  1  0
 23 17  2  3
 23  9  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32  7  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 34  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 36 43  2  3
 43 44  1  0
 44  5  2  3
 44 45  1  0
 45  3  1  0
 45 46  1  0
M  END
> <Synonyms>
bacteriochlorophyllide a

> <Source_Id>
CPD-9066

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bacteriochlorophyllide a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)O)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(=O)C)C9=C2)C)n4c56

> <MMDid>
17425

> <Molecular_Formula>
C35H36MgN4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.167954

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15  7  1  0
 15 16  2  3
 16 17  1  0
 17  5  2  3
 17 18  1  0
 18 19  1  0
 18  3  1  0
  8 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  3
 26  6  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39  4  2  3
 38 40  1  0
 40  6  1  0
 40 41  1  0
 41 27  1  0
 41 35  2  3
 24 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
M  END
> <Synonyms>
bacteriochlorophyll a

> <Source_Id>
CPD-9067

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bacteriochlorophyll a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(=O)C)C9=C2)C)n4c56

> <MMDid>
17426

> <Molecular_Formula>
C55H74MgN4O6

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1013.465304

$$$$

  SciTegic01210910592D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  2  3
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38  4  2  3
 37 39  1  0
 39 40  1  0
 40 34  2  3
 40 26  1  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
dihydrogeranylgeranyl-bacteriopheophytin

> <Source_Id>
CPD-9099

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrogeranylgeranyl-bacteriopheophytin

> <Canonical_Smiles>
CCC1C(C)C2=NC1=Cc3[nH]c4C(=C5N=C(C=C6NC(=C2)C(=C6C)C(=O)C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C(C(=O)OC)C(=O)c4c3C

> <MMDid>
17427

> <Molecular_Formula>
C55H72N4O6

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.545186

$$$$

  SciTegic01210910592D

 65 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Zn  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21  4  2  3
 20 22  1  0
 22 23  1  0
 23 17  2  3
 23  9  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  7  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30  6  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 29  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  2  3
 37 38  1  0
 38  5  2  3
 38 39  1  0
 39  3  1  0
 39 40  1  0
 24 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
M  END
> <Synonyms>
Zn-bacteriochlorophyll a

> <Source_Id>
CPD-9104

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zn-bacteriochlorophyll a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)C8=N7[Zn]3(N9C(=C8)C=C(C(=O)C)C9=C2)n4c56

> <MMDid>
17428

> <Molecular_Formula>
C54H72N4O6Zn

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.4743326

$$$$

  SciTegic01210910592D

 46 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20  7  1  0
 20 21  1  0
 21  4  2  3
  9 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  1  0
 33 34  2  3
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  2  3
 41 42  1  0
 41 34  1  0
 36 43  2  3
 43 44  1  0
 44  5  2  3
 44 45  1  0
 45 46  1  0
 45  3  1  0
 23  6  1  0
M  END
> <Synonyms>
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a,

> <Source_Id>
CPD-9065

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-desacetyl-2-hydroxyethyl bacteriochlorophyllide a,

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)O)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(C)O)C9=C2)C)n4c56

> <MMDid>
17429

> <Molecular_Formula>
C35H38MgN4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.183604

$$$$

  SciTegic01210910592D

 45 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20  7  1  0
 20 21  1  0
 21  4  2  3
  9 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  1  0
 33 34  2  3
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  2  3
 40 41  1  0
 40 34  1  0
 36 42  2  3
 42 43  1  0
 43  5  2  3
 43 44  1  0
 44 45  1  0
 44  3  1  0
 23  6  1  0
M  END
> <Synonyms>
3-vinyl-bacteriochlorophyllide a

> <Source_Id>
CPD-9097

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-vinyl-bacteriochlorophyllide a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)O)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C=C)C9=C2)C)n4c56

> <MMDid>
17430

> <Molecular_Formula>
C35H36MgN4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.173039

$$$$

  SciTegic01210910592D

 65 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  3
 50 43  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 27  2  3
 53 42  1  0
 52 54  1  0
 54 55  1  0
 54 26  1  0
 44 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 64 39  2  3
 63 65  2  3
 65 42  1  0
 65 57  1  0
M  END
> <Synonyms>
chlorophyll a

> <Source_Id>
CHLOROPHYLL-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chlorophyll a

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
17431

> <Molecular_Formula>
C55H72MgN4O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
995.454739

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 45 48  2  3
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 52 39  2  3
 51 43  2  3
 44 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 42  1  0
 59 27  2  3
 58 60  1  0
 60 61  1  0
 60 26  1  0
 56 62  2  3
 62 63  1  0
 62 64  1  0
 64 54  2  3
 64 65  1  0
 65 66  2  0
 55 42  1  0
M  END
> <Synonyms>
chlorophyll b

> <Source_Id>
CHLOROPHYLL-B

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chlorophyll b

> <Canonical_Smiles>
CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
17432

> <Molecular_Formula>
C55H70MgN4O6

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.434004

$$$$

  SciTegic01210910592D

 45 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14  9  2  3
 14 15  1  0
 15 16  2  0
 11 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 29  2  3
 42 37  1  0
 40 43  2  3
 43 44  1  0
 44 45  2  3
 45  7  1  0
 44  3  1  0
M  END
> <Synonyms>
pheophorbide b

> <Source_Id>
CPD-7062

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pheophorbide b

> <Canonical_Smiles>
CCc1c(C=O)c2cc3[nH]c(cc4nc(C(CCC(=O)O)C4C)c5C(C(=O)OC)C(=O)C6=C(C)c(cc1n2)[nH]c56)c(C)c3C=C

> <MMDid>
17433

> <Molecular_Formula>
C35H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.247836

$$$$

  SciTegic01210910592D

 44 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13  8  2  3
 13 14  1  0
 14 15  2  0
 10 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 39 42  2  3
 42 43  1  0
 43 44  2  3
 44  6  1  0
 43  3  1  0
M  END
> <Synonyms>
pheophorbide a

> <Source_Id>
CPD-7061

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pheophorbide a

> <Canonical_Smiles>
CCc1c(C)c2cc3[nH]c(cc4nc(C(CCC(=O)O)C4C)c5C(C(=O)OC)C(=O)C6=C(C)c(cc1n2)[nH]c56)c(C)c3C=C

> <MMDid>
17434

> <Molecular_Formula>
C35H36N4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.268571

$$$$

  SciTegic01210910592D

 46 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21  4  2  3
 20 22  1  0
 22 23  1  0
 23 17  2  3
 23  9  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32  7  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 34  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 36 43  2  3
 43 44  1  0
 44  5  2  3
 44 45  1  0
 45  3  2  3
 45 46  1  0
M  END
> <Synonyms>
3-hydroxyethylchlorophyllide a

> <Source_Id>
CPD-9064

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxyethylchlorophyllide a

> <Canonical_Smiles>
CCC1=C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)O)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(C)O)C9=C2)C)n4c56

> <MMDid>
17435

> <Molecular_Formula>
C35H36MgN4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.167954

$$$$

  SciTegic01210910592D

 45 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20  7  1  0
 20 21  2  3
 21  4  1  0
  9 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  2  3
 33 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 40 34  2  3
 36 42  1  0
 42 43  2  3
 43  5  1  0
 43 44  1  0
 44 45  1  0
 44  3  2  3
 23  6  1  0
M  END
> <Synonyms>
divinyl protochlorophyllide a

> <Source_Id>
DIVINYL-PROTOCHLOROPHYLLIDE-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
divinyl protochlorophyllide a

> <Canonical_Smiles>
COC(=O)C1C(=O)C2=C(C)C3=CC4=N5C(=Cc6c(C=C)c(C)c7C=C8C(=C(CCC(=O)O)C9=N8[Mg]5(N3C2=C19)n67)C)C(=C4C=C)C

> <MMDid>
17436

> <Molecular_Formula>
C35H30MgN4O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.126089

$$$$

  SciTegic01210910592D

 45 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21  4  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23  9  2  3
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32  7  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 34  2  3
 38 39  1  0
 37 40  1  0
 40 41  2  0
 36 42  1  0
 42 43  2  3
 43  5  1  0
 43 44  1  0
 44  3  2  3
 44 45  1  0
M  END
> <Synonyms>
chlorophyllide a

> <Source_Id>
CHLOROPHYLLIDE-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chlorophyllide a

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)O)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
17437

> <Molecular_Formula>
C35H34MgN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.157389

$$$$

  SciTegic01210910592D

 45 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20  7  1  0
 20 21  2  3
 21  4  1  0
  9 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 24 33  2  3
 33 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 40 34  2  3
 36 42  1  0
 42 43  2  3
 43  5  1  0
 43 44  1  0
 44 45  1  0
 44  3  2  3
 23  6  1  0
M  END
> <Synonyms>
monovinyl protochlorophyllide a

> <Source_Id>
MONO-VINYL-PROTOCHLOROPHYLLIDE-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
monovinyl protochlorophyllide a

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(=C(CCC(=O)O)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34)C

> <MMDid>
17438

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.141739

$$$$

  SciTegic01210910592D

 64 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 29  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  3
 48 43  1  0
 48 49  1  0
 49 50  1  0
 45 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 27  2  3
 56 58  1  0
 58 26  1  0
 58 59  1  0
 54 60  2  3
 60 61  1  0
 60 62  1  0
 62 52  2  3
 62 63  1  0
 63 64  2  0
M  END
> <Synonyms>
pheophytin a

> <Source_Id>
CPD-8155

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pheophytin a

> <Canonical_Smiles>
CCC1=C(C)c2cc3[nH]c(cc4nc(C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4C)c5C(C(=O)OC)C(=O)c6c(C)c(cc1[nH]2)nc56)c(C)c3C=C

> <MMDid>
17439

> <Molecular_Formula>
C55H74N4O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.565921

$$$$

  SciTegic01210910592D

 62 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14  5  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  7 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  2  3
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 22 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 38 44  1  0
 44 35  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 37 50  2  3
 50 51  1  0
 51 52  2  3
 52  3  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 53  2  1  0
  2 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
M  END
> <Synonyms>
siroamide

> <Source_Id>
CPD-7907

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
siroamide

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)C3(C)CC(=O)O

> <MMDid>
17440

> <Molecular_Formula>
C42H47N5O15

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.30687

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  3
  9 10  1  0
  9  3  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 15  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 38  1  0
M  END
> <Synonyms>
RCC

> <Source_Id>
CPD-7063

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
RCC

> <Canonical_Smiles>
CCc1c(C)c(C=O)[nH]c1Cc2[nH]c3C(=C4N=C(C=C5NC(=O)C(=C5C)C=C)C(C)C4CCC(=O)O)C(C(=O)OC)C(=O)c3c2C

> <MMDid>
17441

> <Molecular_Formula>
C35H38N4O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.274051

$$$$

  SciTegic01210910592D

 43 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  3
 15  8  1  0
 15 16  1  0
 16 17  2  3
 17  6  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20  5  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  1  0
 35 36  2  3
 36 37  1  0
 37  7  1  0
 37  3  1  0
 36 38  1  0
 38  2  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 25  7  1  0
M  END
> <Synonyms>
Mg-protoporphyrin

> <Source_Id>
MG-PROTOPORPHYRIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mg-protoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=N4C(=Cc5c(C)c(C=C)c6C=C7C(=C(C=C)C8=N7[Mg]4(N2C1=C8)n56)C)C(=C3CCC(=O)O)C

> <MMDid>
17442

> <Molecular_Formula>
C34H32MgN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.146824

$$$$

  SciTegic01210910592D

 44 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 10  2  3
 20 22  2  3
 22 16  1  0
 22 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 14 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 30 33  2  3
 33 13  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 12  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39  2  1  0
 39 11  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 40 43  2  3
 43 44  1  0
 43 35  1  0
M  END
> <Synonyms>
Mg-protoporphyrin monomethyl ester

> <Source_Id>
MG-PROTOPORPHYRIN-MONOMETHYL-ESTER

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mg-protoporphyrin monomethyl ester

> <Canonical_Smiles>
COC(=O)CCC1=C(C)C2=CC3=N4C(=Cc5c(C=C)c(C)c6C=C7C(=C(CCC(=O)O)C8=N7[Mg]4(N2C1=C8)n56)C)C(=C3C=C)C

> <MMDid>
17443

> <Molecular_Formula>
C35H34MgN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.162474

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  3
 22 23  1  0
 22 11  1  0
M  END
> <Synonyms>
QH2

> <Source_Id>
QH2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
QH2

> <Canonical_Smiles>
COc1c(O)c(C)c(CC=C(C)CCC=C(C)C)c(O)c1OC

> <MMDid>
17444

> <Molecular_Formula>
C19H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.19876

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 10  1  0
 11 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
M  END
> <Synonyms>
factor gamma-F420-1

> <Source_Id>
CPD-7607

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
factor gamma-F420-1

> <Canonical_Smiles>
CC(OP(=O)(O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc3ccc(O)cc13)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
17445

> <Molecular_Formula>
C24H29N4O15P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.136708

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 10  1  0
 11 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
M  END
> <Synonyms>
factor F420-0
factor  gamma-F420-2
Coenzyme F420

> <Source_Id>
CPD-7604
OX-COENZYME-F420
DB03913

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
factor F420-0

> <Canonical_Smiles>
CC(OP(=O)(O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc3ccc(O)cc13)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
17446

> <Molecular_Formula>
C29H36N5O18P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.179302

$$$$

  SciTegic01210910592D

 54 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
M  CHG  1   7   1
M  END
> <Synonyms>
methanofuran c

> <Source_Id>
CPD-7629

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanofuran c

> <Canonical_Smiles>
OC(CC(C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N+])c2)cc1)C(=O)O)C(=O)O

> <MMDid>
17447

> <Molecular_Formula>
C34H42N4O16

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
762.260135

$$$$

  SciTegic01210910592D

 54 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
M  CHG  2   7   1  51   1
M  END
> <Synonyms>
methanofuran b

> <Source_Id>
CPD-7628

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanofuran b

> <Canonical_Smiles>
OC(=O)C([N+])CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N+])c2)cc1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
17448

> <Molecular_Formula>
C34H42N6O14

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
758.277002

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  1  0
 36 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  2  3
 49 45  1  0
 47 50  1  0
 50 51  1  0
 50 52  2  3
 52 53  1  0
 53 54  2  3
 54 46  1  0
M  END
> <Synonyms>
(S)-3-hydroxybutanoyl-CoA
3-hydroxybutyryl-CoA
3-Hydroxybutyryl-Coenzyme A

> <Source_Id>
S-3-HYDROXYBUTANOYL-COA
CPD-650
DB03612

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
(S)-3-hydroxybutanoyl-CoA

> <Canonical_Smiles>
CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17449

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
3-cis-dodecenoyl-CoA

> <Source_Id>
CPD-7221

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-cis-dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17450

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
2-aminobenzoyl-CoA

> <Source_Id>
2-AMINOBENZOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-aminobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N

> <MMDid>
17451

> <Molecular_Formula>
C28H41N8O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.152329

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 43  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  2  0
 45 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 54  1  0
 56 59  1  0
 59 60  1  0
 59 61  2  3
 61 62  1  0
 62 63  2  3
 63 55  1  0
M  END
> <Synonyms>
myristoyl-CoA
Myristoyl-Coa

> <Source_Id>
TETRADECANOYL-COA
DB02180

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
myristoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17452

> <Molecular_Formula>
C35H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.31358

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Synonyms>
2-trans-dodecenoyl-CoA

> <Source_Id>
CPD-7222

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-trans-dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17453

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
(R)-2-hydroxyglutaryl-CoA

> <Source_Id>
2-HYDROXYGLUTARYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-hydroxyglutaryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(=O)O

> <MMDid>
17454

> <Molecular_Formula>
C26H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.141825

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 35  1  0
 37 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 43 44  2  3
 44 36  1  0
M  END
> <Synonyms>
dephospho-CoA
Dephospho Coenzyme A

> <Source_Id>
DEPHOSPHO-COA
DB03170

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dephospho-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
17455

> <Molecular_Formula>
C21H35N7O13P2S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.148883

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 31  1  0
 33 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  2  3
 40 32  1  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 42 28  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 45  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
M  END
> <Synonyms>
2'-(5''-phosphoribosyl)-3'-dephospho-CoA

> <Source_Id>
2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-(5''-phosphoribosyl)-3'-dephospho-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(OC2OC(COP(=O)(O)O)C(O)C2O)C1O)n3cnc4c(N)ncnc34)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
17456

> <Molecular_Formula>
C26H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.157475

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
4-chlorobenzoyl-coA

> <Source_Id>
CPD-1776

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-chlorobenzoyl-coA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4

> <MMDid>
17457

> <Molecular_Formula>
C28H39ClN7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.10245771

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Synonyms>
gamma-linolenoyl-CoA

> <Source_Id>
GAMMA-LINOLENOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-linolenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17458

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 47  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 49 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 58  1  0
 60 63  1  0
 63 64  1  0
 63 65  2  3
 65 66  1  0
 66 67  2  3
 67 59  1  0
M  END
> <Synonyms>
stearoyl-CoA

> <Source_Id>
STEAROYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
stearoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17459

> <Molecular_Formula>
C39H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1033.37618

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 47  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 49 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 58  1  0
 60 63  1  0
 63 64  1  0
 63 65  2  3
 65 66  1  0
 66 67  2  3
 67 59  1  0
M  END
> <Synonyms>
oleoyl-CoA

> <Source_Id>
OLEOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oleoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17460

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 49  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  2  0
 51 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  2  3
 64 60  1  0
 62 65  1  0
 65 66  1  0
 65 67  2  3
 67 68  1  0
 68 69  2  3
 69 61  1  0
M  END
> <Synonyms>
icosanoyl-CoA

> <Source_Id>
ICOSANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
icosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17461

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 47  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
 49 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 58  1  0
 60 63  1  0
 63 64  1  0
 63 65  2  3
 65 66  1  0
 66 67  2  3
 67 59  1  0
M  END
> <Synonyms>
linolenoyl-CoA

> <Source_Id>
LINOLENOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
linolenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17462

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  1  0
M  END
> <Synonyms>
(E)-11-tetradecenoyl-CoA
(Z)-11-tetradecenoyl-CoA

> <Source_Id>
E-11-TETRADECENOYL-COA
Z-11-TETRADECENOYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(E)-11-tetradecenoyl-CoA

> <Canonical_Smiles>
CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
17463

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910592D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 10  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 32  7  1  0
 31 33  1  0
 33  2  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 29 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 44 50  1  0
 50 28  1  0
 50 51  2  3
 51 52  1  0
 52 26  2  3
 52 53  1  0
 53 54  1  0
 54 25  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 53 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  1  27   1
M  END
> <Synonyms>
tetrahydrocorphinate

> <Source_Id>
CPD-7591

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrocorphinate

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2C=C3N4=C(C=C5C(CC(=O)O)C(CCC(=O)O)C6=CC7=N8C(CC1=N2[Ni+]48N56)C(CC(=O)O)C7CCC(=O)O)C(CCC(=O)O)C3(C)CC(=O)N

> <MMDid>
17464

> <Molecular_Formula>
C42H53N6NiO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
923.2978759

$$$$

  SciTegic01210910592D

 63 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 49 55  1  0
 55 56  1  0
 56  3  1  0
 55 57  1  0
 57 42  2  3
 57 58  1  0
 58 14  1  0
 58  4  1  0
 58 59  1  0
 59 40  1  0
 59 28  2  3
  3 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63  2  1  0
M  CHG  1  58   1
M  END
> <Synonyms>
factor F430 seco-precursor

> <Source_Id>
CPD-7592

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
factor F430 seco-precursor

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2CC34NC(=O)CC3(C)C(CCC(=O)O)C5=N4[Ni+]67N8C(=CC9=N6C(CC1=N27)C(CC(=O)O)C9CCC(=O)O)C(CCC(=O)O)C(CC(=O)O)C8=C5

> <MMDid>
17465

> <Molecular_Formula>
C42H53N6NiO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
923.2978759

$$$$

  SciTegic01210910592D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 49 55  1  0
 55 56  1  0
 56  3  2  3
 55 57  2  3
 57 42  1  0
 57 58  1  0
 58 14  1  0
 58  4  1  0
 58 59  1  0
 59 40  1  0
 59 28  2  3
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  CHG  1  58   1
M  END
> <Synonyms>
dihydrocorphinate

> <Source_Id>
CPD-7590

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrocorphinate

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2=N3C1=CC4C(CC(=O)O)C(CCC(=O)O)C5=N4[Ni+]36N7C(=C5)C(CCC(=O)O)C(CC(=O)O)C7=CC8=N6C(=C2)C(C)(CC(=O)N)C8CCC(=O)O

> <MMDid>
17466

> <Molecular_Formula>
C42H51N6NiO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
921.2822259

$$$$

  SciTegic01210910592D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 49 55  1  0
 55 56  1  0
 56  3  2  3
 55 57  2  3
 57 42  1  0
 57 58  1  0
 58 14  1  0
 58  4  1  0
 58 59  1  0
 59 40  1  0
 59 28  1  0
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Synonyms>
pyrrocorphinate

> <Source_Id>
CPD-7564

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrrocorphinate

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2=N3C1=Cc4c(CC(=O)O)c(CCC(=O)O)c5C=C6C(CCC(=O)O)C(CC(=O)O)C7=N6[Ni]3(N8=C(=C2)C(C)(CC(=O)N)C(CCC(=O)O)C8=C7)n45

> <MMDid>
17467

> <Molecular_Formula>
C42H48N6NiO14

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.2582019

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  1  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  CHG  3   8  -1  14  -1  23  -1
M  END
> <Synonyms>
D-myo-inositol (3,5,6)-trisphosphate
D-myo-inositol (3,4,6)-trisphosphate

> <Source_Id>
INS356P3
CPD-6681

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (3,5,6)-trisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(O)C1OP(=O)(O)[O-]

> <MMDid>
17468

> <Molecular_Formula>
C6H12O15P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
416.937264

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 14 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  1  1  0
  1 24  1  0
M  CHG  3   6  -1  12  -1  18  -1
M  END
> <Synonyms>
D-myo-inositol (1,2,6) trisphosphate
D-myo-inositol (1,2,3) trisphosphate
D-myo-inositol (2,3,4) trisphosphate

> <Source_Id>
CPD-6744
CPD-6745
CPD-6782

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (1,2,6) trisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1O

> <MMDid>
17469

> <Molecular_Formula>
C6H12O15P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
416.937264

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21  1  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  1 28  1  0
M  CHG  4   6  -1  12  -1  18  -1  26  -1
M  END
> <Synonyms>
D-myo-inositol (1,4,5,6)-tetrakisphosphate
D-myo-inositol (1,2,5,6) tetrakisphosphate
D-myo-inositol (1,2,3,6) tetrakisphosphate
D-myo-inositol (1,2,3,4) tetrakisphosphate

> <Source_Id>
INOSITOL-1456-TETRAKISPHOSPHATE
CPD-6742
CPD-6743
CPD-6781

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (1,4,5,6)-tetrakisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1OP(=O)(O)[O-]

> <MMDid>
17470

> <Molecular_Formula>
C6H12O18P4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
495.895222

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  1  0
M  CHG  1   6  -1
M  END
> <Synonyms>
D-myo-inositol (2) monophosphate
D-myo-Inositol (1)-monophosphate
D-myo-inositol (5)-phosphate
D-myo-inositol (6)-monophosphate

> <Source_Id>
CPD-6746
D-MYO-INOSITOL-1-MONOPHOSPHATE
CPD-6701
CPD-6702

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (2) monophosphate

> <Canonical_Smiles>
OC1C(O)C(O)C(OP(=O)(O)[O-])C(O)C1O

> <MMDid>
17471

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  1  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
D-myo-inositol (4)-monophosphate

> <Source_Id>
D-MYO-INOSITOL-4-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (4)-monophosphate

> <Canonical_Smiles>
OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O

> <MMDid>
17472

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  CHG  2   8  -1  19  -1
M  END
> <Synonyms>
D-myo-inositol (1,3)-bisphosphate
D-myo-inositol (2,4) bisphosphate

> <Source_Id>
D-MYO-INOSITOL-13-BISPHOSPHATE
CPD-6783

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (1,3)-bisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)[O-])C(O)C(OP(=O)(O)[O-])C1O

> <MMDid>
17473

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  CHG  2   6  -1  19  -1
M  END
> <Synonyms>
D-myo-inositol (3,4)-bisphosphate
D-myo-inositol (1,2) bisphosphate

> <Source_Id>
D-MYO-INOSITOL-34-BISPHOSPHATE
CPD-6747

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (3,4)-bisphosphate

> <Canonical_Smiles>
OC1C(O)C(O)C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1O

> <MMDid>
17474

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 24 30  1  0
 30  1  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
M  END
> <Synonyms>
5,6-[PP]2-InsP4

> <Source_Id>
CPD-3841

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-[PP]2-InsP4

> <Canonical_Smiles>
OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
17475

> <Molecular_Formula>
C6H20O30P8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
8

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.794046

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 20 26  1  0
 26  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
M  END
> <Synonyms>
5-diphospho-1D-myo-inositol (1,2,3,4,6)pentakisphosphate
diphosphoinositol pentakisphosphate

> <Source_Id>
5-DIPHOSPHO-1D-MYO-INOSITOL-12346P
CPD-3842

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-diphospho-1D-myo-inositol (1,2,3,4,6)pentakisphosphate

> <Canonical_Smiles>
OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
17476

> <Molecular_Formula>
C6H19O27P7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
7

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.827714

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 16 22  1  0
 22  1  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
M  END
> <Synonyms>
diphosphoinositol tetrakisphosphate

> <Source_Id>
CPD-3843

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
diphosphoinositol tetrakisphosphate

> <Canonical_Smiles>
OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
17477

> <Molecular_Formula>
C6H18O24P6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.861382

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 14 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 22  1  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  CHG  5   6  -1  12  -1  18  -1  26  -1  31  -1
M  END
> <Synonyms>
D-myo-inositol (1,2,3,4,6)-pentakisphosphate
D-myo-inositol (1,2,3,5,6) pentakisphosphate
D-myo-inositol (1,2,4,5,6)-pentakisphosphate
D-myo-inositol (1,2,3,4,5)-pentakisphosphate

> <Source_Id>
CPD-6661
CPD-6741
CPD-534
MI-PENTAKISPHOSPHATE

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-myo-inositol (1,2,3,4,6)-pentakisphosphate

> <Canonical_Smiles>
OC1C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1OP(=O)(O)[O-]

> <MMDid>
17478

> <Molecular_Formula>
C6H12O21P5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
574.85318

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  CHG  1   3   1
M  END
> <Synonyms>
1-guanidino-1-deoxy-scyllo-inositol 4-phosphate

> <Source_Id>
CPD-7167

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-guanidino-1-deoxy-scyllo-inositol 4-phosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(O)C(O)C1NC(=N)[N+]

> <MMDid>
17479

> <Molecular_Formula>
C7H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
299.052403

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  1  1  0
  1 13  1  0
M  END
> <Synonyms>
1-O-methyl-scyllo-inositol
3-O-methyl-myo-inositol
sequoyitol
D-bornesitol
L-bornesitol
L-quebrachitol
D-ononitol
D-pinitol
1-O-methyl-muco-inositol

> <Source_Id>
CPD-8063
CPD-1701
5-O-METHYL-MYO-INOSITOL
1-METHYL-MYO-INOSITOL
CPD-8051
CPD-8056
4-METHYL-MYO-INOSITOL
CPD-8046
CPD-8064

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-O-methyl-scyllo-inositol

> <Canonical_Smiles>
COC1C(O)C(O)C(O)C(O)C1O

> <MMDid>
17480

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
M  END
> <Synonyms>
allo-inositol
cis-inositol
epi-inositol
1L-chiro-inositol
neo-inositol
muco-inositol
1D-chiro-inositol
scyllo-inositol
myo-inositol
Myo-Inositol

> <Source_Id>
CPD-8061
CPD-8060
CPD-8059
CPD-8055
CPD-8053
CPD-8054
CPD-8052
CPD-8050
MYO-INOSITOL
DB03106

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
allo-inositol

> <Canonical_Smiles>
OC1C(O)C(O)C(O)C(O)C1O

> <MMDid>
17481

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
M  END
> <Synonyms>
1-guanidino-1-deoxy-scyllo-inositol

> <Source_Id>
CPD-7168

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-guanidino-1-deoxy-scyllo-inositol

> <Canonical_Smiles>
NC(=N)NC1C(O)C(O)C(O)C(O)C1O

> <MMDid>
17482

> <Molecular_Formula>
C7H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.101172

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 25  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Synonyms>
5-O-(indol-3-ylacetyl-myo-inositol) D-galactoside

> <Source_Id>
5-O-INDOL-3-YLACETYL-MYO-ETCETERA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-O-(indol-3-ylacetyl-myo-inositol) D-galactoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(O)C(OC(=O)Cc3c[nH]c4ccccc34)C2O)C(O)C(O)C1O

> <MMDid>
17483

> <Molecular_Formula>
C22H29NO12

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.168979

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
M  END
> <Synonyms>
D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol

> <Source_Id>
D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol

> <Canonical_Smiles>
NC(=N)NC1C(O)C(O)C(O)C(=O)C1O

> <MMDid>
17484

> <Molecular_Formula>
C7H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.085522

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
M  END
> <Synonyms>
D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol

> <Source_Id>
D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol

> <Canonical_Smiles>
NC1C(O)C(O)C(O)C(NC(=N)N)C1O

> <MMDid>
17485

> <Molecular_Formula>
C7H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.117156

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <Synonyms>
indole-3-yl-acetyl-myo-inositol L-arabinoside

> <Source_Id>
INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-yl-acetyl-myo-inositol L-arabinoside

> <Canonical_Smiles>
OC1COC(OC2C(O)C(O)C(OC(=O)Cc3c[nH]c4ccccc34)C(O)C2O)C(O)C1O

> <MMDid>
17486

> <Molecular_Formula>
C21H27NO11

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.158414

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
1-(3-aminopropyl)-4-aminobutanal

> <Source_Id>
CPD-6121

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(3-aminopropyl)-4-aminobutanal

> <Canonical_Smiles>
NCCCNCCCC=O

> <MMDid>
17487

> <Molecular_Formula>
C7H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.126263

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
> <Synonyms>
sec-butylamine

> <Source_Id>
CPD-3627

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sec-butylamine

> <Canonical_Smiles>
CCC(C)N

> <MMDid>
17488

> <Molecular_Formula>
C4H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.089149

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
n-amylamine
Amylamine

> <Source_Id>
CPD-3681
DB02045

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
n-amylamine

> <Canonical_Smiles>
CCCCCN

> <MMDid>
17489

> <Molecular_Formula>
C5H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.104799

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
M  END
> <Synonyms>
ethylenediamine
Ethylenediamine (USP/JP15)

> <Source_Id>
CPD-3682
D01114

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
ethylenediamine

> <Canonical_Smiles>
NCCN

> <MMDid>
17490

> <Molecular_Formula>
C2H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.068748

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
M  END
> <Synonyms>
D-mannosamine
glucosamine
2-Deoxy-2-Aminogalactose

> <Source_Id>
CPD-3683
GLUCOSAMINE
DB02678

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
D-mannosamine

> <Canonical_Smiles>
NC1C(O)OC(CO)C(O)C1O

> <MMDid>
17491

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Synonyms>
2-aminobutyrate
Alpha-Aminobutyric Acid

> <Source_Id>
CPD-3686
DB04454

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-aminobutyrate

> <Canonical_Smiles>
CCC(N)C(=O)O

> <MMDid>
17492

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  2  0
M  END
> <Synonyms>
parabanate

> <Source_Id>
CPD-3685

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
parabanate

> <Canonical_Smiles>
O=C1NC(=O)C(=O)N1

> <MMDid>
17493

> <Molecular_Formula>
C3H2N2O3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.006543

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 12  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
(-)-menthyl O-beta-D-glucoside

> <Source_Id>
CPD-1910

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-menthyl O-beta-D-glucoside

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
17494

> <Molecular_Formula>
C16H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.20424

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 28  1  0
M  END
> <Synonyms>
trans-zeatin-O-glucoside-7-N-glucoside

> <Source_Id>
CPD-4622

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-zeatin-O-glucoside-7-N-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(CO)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O

> <MMDid>
17495

> <Molecular_Formula>
C22H33N5O11

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.21766

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
trans-zeatin-9-N-glucoside
cis-zeatin-9-N-glucoside

> <Source_Id>
CPD-4613
CPD-4619

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-zeatin-9-N-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(CO)C(O)C(O)C3O)CO

> <MMDid>
17496

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
M  END
> <Synonyms>
dihydrozeatin-O-glucoside

> <Source_Id>
CPD-4617

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrozeatin-O-glucoside

> <Canonical_Smiles>
CC(CCNc1ncnc2[nH]cnc12)COC3OC(CO)C(O)C(O)C3O

> <MMDid>
17497

> <Molecular_Formula>
C16H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.180485

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
M  END
> <Synonyms>
cis-zeatin-O-glucoside

> <Source_Id>
CPD-4620

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-zeatin-O-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2nc[nH]c12)COC3OC(CO)C(O)C(O)C3O

> <MMDid>
17498

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
cis-zeatin-7-N-glucoside
trans-zeatin-7-N-glucoside

> <Source_Id>
CPD-4618
CPD-4612

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-zeatin-7-N-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12)CO

> <MMDid>
17499

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 28  1  0
M  END
> <Synonyms>
dihydrozeatin-9-N-glucoside-O-glucoside

> <Source_Id>
CPD-4621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrozeatin-9-N-glucoside-O-glucoside

> <Canonical_Smiles>
CC(CCNc1ncnc2c1ncn2C3OC(CO)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O

> <MMDid>
17500

> <Molecular_Formula>
C22H35N5O11

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.23331

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
M  END
> <Synonyms>
trans-zeatin-O-glucoside
O-beta-D-glucosyl-cis-zeatin

> <Source_Id>
CPD-4614
O-BETA-D-GLUCOSYL-CIS-ZEATIN

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-zeatin-O-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2[nH]cnc12)COC3OC(CO)C(O)C(O)C3O

> <MMDid>
17501

> <Molecular_Formula>
C16H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.164835

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
dihydrozeatin-9-N-glucoside

> <Source_Id>
CPD-4616

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrozeatin-9-N-glucoside

> <Canonical_Smiles>
CC(CO)CCNc1ncnc2c1ncn2C3OC(CO)C(O)C(O)C3O

> <MMDid>
17502

> <Molecular_Formula>
C16H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.180485

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <Synonyms>
trans-cinnamoyl-beta-D-glucoside

> <Source_Id>
TRANS-CINNAMOYL-BETA-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-cinnamoyl-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(OC(=O)C=Cc2ccccc2)C(O)C(O)C1O

> <MMDid>
17503

> <Molecular_Formula>
C15H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.105255

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 13  1  0
M  END
> <Synonyms>
galactopinitol A

> <Source_Id>
CPD-8047

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
galactopinitol A

> <Canonical_Smiles>
COC1C(O)C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <MMDid>
17504

> <Molecular_Formula>
C13H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.131865

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 13  1  0
M  END
> <Synonyms>
galactopinitol B
D-galactosylononitol
galactosyl sequoyitol

> <Source_Id>
CPD-8048
CPD-8058
CPD-8071

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
galactopinitol B

> <Canonical_Smiles>
COC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
17505

> <Molecular_Formula>
C13H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.131865

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 13  1  0
 22 23  1  0
M  END
> <Synonyms>
fagopyritol B1
fagopyritol A1

> <Source_Id>
CPD-8253
CPD-8257

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
fagopyritol B1

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17506

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

130131  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  2  0
  1 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 40  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
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 56 57  1  0
 56 58  2  0
 54 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
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 65 66  1  0
 46 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 72 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  3
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  3
 83 84  1  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  3
 88 89  1  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  3
 93 94  1  0
 93 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  3
 98 99  1  0
 98100  1  0
100101  1  0
101102  1  0
102103  2  3
103104  1  0
103105  1  0
105106  1  0
106107  1  0
107108  2  3
108109  1  0
108110  1  0
110111  1  0
111112  1  0
112113  2  3
113114  1  0
113115  1  0
115116  1  0
116117  1  0
117118  2  3
118119  1  0
118120  1  0
120121  1  0
121122  1  0
122123  2  3
123124  1  0
123125  1  0
125126  1  0
126127  1  0
127128  2  3
128129  1  0
128130  1  0
M  END
> <Synonyms>
N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine

> <Source_Id>
CPD-7695

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(=O)C)C(OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC2OC
(CO)C(O)C(O)C2NC(=O)C)C(=O)O

> <MMDid>
17507

> <Molecular_Formula>
C94H156N8O26P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
8

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1875.060606

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22  3  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 24  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <Synonyms>
partly acetylated chitosan

> <Source_Id>
CPD-5841

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
partly acetylated chitosan

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3N)C(O)C2N)C1O

> <MMDid>
17508

> <Molecular_Formula>
C20H37N3O14

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.227557

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
M  END
> <Synonyms>
partly acetylated chitosan

> <Source_Id>
CPD-5842

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
partly acetylated chitosan

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2N)C1O

> <MMDid>
17509

> <Molecular_Formula>
C14H26N2O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.158748

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
M  END
> <Synonyms>
deoxyribose-5-phosphate

> <Source_Id>
DEOXY-RIBOSE-5P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxyribose-5-phosphate

> <Canonical_Smiles>
OC1CC(O)C(COP(=O)(O)O)O1

> <MMDid>
17510

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 14 16  2  0
M  END
> <Synonyms>
L-ascorbate-6-phosphate

> <Source_Id>
L-ASCORBATE-6-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-ascorbate-6-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C1OC(=O)C(=C1O)O

> <MMDid>
17511

> <Molecular_Formula>
C6H9O9P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.998422

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
D-allulose-6-phosphate
Fructose -6-Phosphate

> <Source_Id>
D-ALLULOSE-6-PHOSPHATE
DB04277

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
D-allulose-6-phosphate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
17512

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  1  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Synonyms>
deoxyribose-1-phosphate
deoxy-D-ribose 1-phosphate

> <Source_Id>
DEOXY-RIBOSE-1P
DEOXY-D-RIBOSE-1-PHOSPHATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
deoxyribose-1-phosphate

> <Canonical_Smiles>
OCC1OC(CC1O)OP(=O)(O)O

> <MMDid>
17513

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
fructoselysine-6-phosphate

> <Source_Id>
FRUCTOSELYSINE-6-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
fructoselysine-6-phosphate

> <Canonical_Smiles>
NC(CCCCN[CH2]1OC(COP(=O)(O)O)C(O)C(O)C1=O)C(=O)O

> <MMDid>
17514

> <Molecular_Formula>
C12H24N2O10P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.11686

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
beta-D-Gal-1-3-D-GlcNAc
D-galactosyl-3-N-acetyl-beta-D-galactosamine

> <Source_Id>
BETA-D-GAL-1-3-D-GLCNAC
CPD-8546

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-D-Gal-1-3-D-GlcNAc

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(O)C1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
17515

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Synonyms>
lactitol

> <Source_Id>
CPD-3609

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lactitol

> <Canonical_Smiles>
OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

> <MMDid>
17516

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
1-O-methyl-beta-D-xylopyranose

> <Source_Id>
CPD-3613

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-methyl-beta-D-xylopyranose

> <Canonical_Smiles>
COC1OCC(O)C(O)C1O

> <MMDid>
17517

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Synonyms>
1-O-methyl-beta-D-glucuronate

> <Source_Id>
CPD-3611

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-methyl-beta-D-glucuronate

> <Canonical_Smiles>
COC1OC(C(O)C(O)C1O)C(=O)O

> <MMDid>
17518

> <Molecular_Formula>
C7H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.058305

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Synonyms>
methyl alpha-D-mannopyranoside
methyl-alpha-D-galactopyranoside
methyl beta-D-glucoside
methyl alpha-D-glucoside
methyl-beta-D-galactoside
O1-Methyl-Mannose
Alpha-methyl-D-galactoside
1-O-Methyl-Alpha-D-Mannose
Beta-Methyl-D-Galactoside
Methyl-Beta-Galactose

> <Source_Id>
CPD-3612
CPD-3565
CPD-3570
CPD-3582
METHYL-BETA-D-GALACTOSIDE
DB01979
DB02100
DB02284
DB03324
DB04046

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
methyl alpha-D-mannopyranoside

> <Canonical_Smiles>
COC1OC(CO)C(O)C(O)C1O

> <MMDid>
17519

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Synonyms>
N-acetyl -D- glucosaminitol

> <Source_Id>
CPD-3615

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl -D- glucosaminitol

> <Canonical_Smiles>
CC(=O)NC(CO)C(O)C(O)C(O)CO

> <MMDid>
17520

> <Molecular_Formula>
C8H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.105589

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
M  END
> <Synonyms>
1-thio-beta-D-glucose
1-Thio-Beta-D-Glucopyranose

> <Source_Id>
CPD-3742
DB03859

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-thio-beta-D-glucose

> <Canonical_Smiles>
OCC1OC(S)C(O)C(O)C1O

> <MMDid>
17521

> <Molecular_Formula>
C6H12O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.040546

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
M  END
> <Synonyms>
1-deoxy-D-xylulose

> <Source_Id>
CPD-1093

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-deoxy-D-xylulose

> <Canonical_Smiles>
CC(=O)C(O)C(O)CO

> <MMDid>
17522

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  1  1  0
M  END
> <Synonyms>
beta-L-arabinose
beta-D-xylose
alpha-L-arabinose
D-Lyxose
D-arabinose
L-lyxose
D-xylose
Alpha-L-Arabinose
Beta-L-Arabinose
Xylopyranose
L-Xylose (Cyclic Form)
Ribose(Pyranose Form)

> <Source_Id>
BETA-L-ARABINOSE
BETA-D-XYLOSE
ARABINOSE
CPD-227
D-ARABINOSE
L-LYXOSE
XYLOSE
DB03142
DB03246
DB03389
DB03911
DB04286

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
beta-L-arabinose

> <Canonical_Smiles>
OC1COC(O)C(O)C1O

> <MMDid>
17523

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
M  END
> <Synonyms>
L-ribose
D-ribose
pentose-ring
Ribose
Alpha-L-Arabinofuranose

> <Source_Id>
CPD-6001
RIBOSE
PENTOSE-RING
DB01936
DB02769

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
L-ribose

> <Canonical_Smiles>
OCC1OC(O)C(O)C1O

> <MMDid>
17524

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
M  END
> <Synonyms>
3,6-anhydro-L-galactose

> <Source_Id>
CPD-8938

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-anhydro-L-galactose

> <Canonical_Smiles>
OC(C=O)C1OCC(O)C1O

> <MMDid>
17525

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  1  1  0
  1 11  1  0
M  END
> <Synonyms>
2-deoxy-D-galactose
2-deoxy-D-glucose
2-deoxyglucose
2-Deoxy-Beta-D-Galactose

> <Source_Id>
CPD-5861
2-DEOXY-D-GLUCOSE
2-DEOXYGLUCOSE
DB04382

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2-deoxy-D-galactose

> <Canonical_Smiles>
OCC1OC(O)CC(O)C1O

> <MMDid>
17526

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 35  1  0
 42 43  1  0
 37 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 46  1  0
 53 54  1  0
 48 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 57  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Synonyms>
ajugose

> <Source_Id>
CPD-8066

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ajugose

> <Canonical_Smiles>
OCC1OC(OCC2OC(OCC3OC(OCC4OC(OCC5OC(OC6(CO)OC(CO)C(O)C6O)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17527

> <Molecular_Formula>
C36H62O31

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.327515

$$$$

  SciTegic01210910592D

 56 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 35  1  0
 42 43  1  0
 37 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 46  1  0
 53 55  1  0
 55 56  1  0
M  END
> <Synonyms>
verbascose

> <Source_Id>
CPD-8065

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
verbascose

> <Canonical_Smiles>
OCC1OC(OCC2OC(OCC3OC(OCC4OC(OC5(CO)OC(CO)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17528

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 25  1  0
M  END
> <Synonyms>
manninotriose

> <Source_Id>
CPD-8249

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
manninotriose

> <Canonical_Smiles>
OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17529

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20  1  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 35  1  0
 44 45  1  0
M  END
> <Synonyms>
fagopyritol B3
fagopyritol A3

> <Source_Id>
CPD-8255
CPD-8258

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
fagopyritol B3

> <Canonical_Smiles>
OCC1OC(OCC2OC(OCC3OC(OC4C(O)C(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17530

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 24  1  0
M  END
> <Synonyms>
ciceritol

> <Source_Id>
CPD-8049

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ciceritol

> <Canonical_Smiles>
COC1C(O)C(O)C(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C1O

> <MMDid>
17531

> <Molecular_Formula>
C19H34O16

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.18469

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20  1  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 24  1  0
 33 34  1  0
M  END
> <Synonyms>
fagopyritol B2
fagopyritol A2

> <Source_Id>
CPD-8254
CPD-8256

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
fagopyritol B2

> <Canonical_Smiles>
OCC1OC(OCC2OC(OC3C(O)C(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17532

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
M  END
> <Synonyms>
1-O-beta-D-glucopyranosyl-D-mannitol

> <Source_Id>
CPD-6021

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-beta-D-glucopyranosyl-D-mannitol

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O

> <MMDid>
17533

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
M  END
> <Synonyms>
alpha-maltose
cellobiose
lactose
maltose
Mannobiose
Cellobiose
Beta-1,4-Galactobioside
Maltose
Lactose

> <Source_Id>
ALPHA-MALTOSE
CELLOBIOSE
LACTOSE
MALTOSE
DB01687
DB02061
DB02743
DB03323
DB04465

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
alpha-maltose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O

> <MMDid>
17534

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  3  0  0  0  2
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
lactulose

> <Source_Id>
CPD-3561

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lactulose

> <Canonical_Smiles>
OCC1OC([O+]C2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O

> <MMDid>
17535

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
342.116764

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
M  END
> <Synonyms>
beta-gentiobiose
allolactose
melibiose
Allolactose

> <Source_Id>
CPD-3605
ALLOLACTOSE
MELIBIOSE
DB04116

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
beta-gentiobiose

> <Canonical_Smiles>
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17536

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 11  1  0
M  END
> <Synonyms>
3-O-beta-D-galactopyranosyl-D-arabinose

> <Source_Id>
CPD-3785

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-beta-D-galactopyranosyl-D-arabinose

> <Canonical_Smiles>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C=O

> <MMDid>
17537

> <Molecular_Formula>
C11H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10565

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
M  END
> <Synonyms>
melibionate

> <Source_Id>
CPD-3801

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
melibionate

> <Canonical_Smiles>
OCC1OC(OCC(O)C(O)C(O)C(O)C(=O)O)C(O)C(O)C1O

> <MMDid>
17538

> <Molecular_Formula>
C12H22O12

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.11113

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
M  END
> <Synonyms>
sucralose

> <Source_Id>
CPD-5582

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sucralose

> <Canonical_Smiles>
OCC1OC(CC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl

> <MMDid>
17539

> <Molecular_Formula>
C13H21Cl3O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.03528813

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  3  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 24  1  0
 31 33  1  0
 33 34  1  0
M  END
> <Synonyms>
6-kestotriose

> <Source_Id>
6-KESTOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-kestotriose

> <Canonical_Smiles>
OCC1OC(OC2(CO)OC(COC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17540

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 13  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 24  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 35  1  0
M  END
> <Synonyms>
1,1-kestotetraose

> <Source_Id>
NYSTOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1-kestotetraose

> <Canonical_Smiles>
OCC1OC(OC2(COC3(COC4(CO)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17541

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 14  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 23  1  0
 30 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 35  1  0
M  END
> <Synonyms>
1,6-kestotetraose

> <Source_Id>
BIFURCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-kestotetraose

> <Canonical_Smiles>
OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(COC4(CO)OC(CO)C(O)C4O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17542

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  3  1  0
  5 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 25  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 35  1  0
M  END
> <Synonyms>
6G,6-kestotetraose

> <Source_Id>
CPD-2281

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6G,6-kestotetraose

> <Canonical_Smiles>
OCC1OC(CO)(OCC2OC(CO)(OCC3OC(OC4(CO)OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <MMDid>
17543

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 13  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 24  1  0
 29 31  1  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
M  END
> <Synonyms>
1-kestotriose
beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside

> <Source_Id>
1-KESTOTRIOSE
F-BETA-D-FRUCTOSYLSUCROSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-kestotriose

> <Canonical_Smiles>
OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17544

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  3  1  0
  5 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 24  1  0
M  END
> <Synonyms>
6G-kestotriose

> <Source_Id>
6G-KESTOTETRAOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6G-kestotriose

> <Canonical_Smiles>
OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <MMDid>
17545

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 77 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 12  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 23  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 34  1  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 45  1  0
 50 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 56  1  0
 61 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 69 72  1  0
 72 73  1  0
 73  1  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 67  1  0
M  END
> <Synonyms>
beta-cyclodextrin
Cyclo-Hepta-Amylose

> <Source_Id>
CPD-3781
DB03995

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
beta-cyclodextrin

> <Canonical_Smiles>
OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC1C(O)C2O

> <MMDid>
17546

> <Molecular_Formula>
C42H70O35

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1134.369775

$$$$

  SciTegic01210910592D

 66 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 29  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 40  1  0
 45 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 51  1  0
 56 61  1  0
 61 62  1  0
 62  3  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65  5  1  0
 65 66  1  0
M  END
> <Synonyms>
alpha-cyclodextrin
Alpha-Cyclodextrin (Cyclohexa-Amylose)

> <Source_Id>
CPD-3782
DB01909

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
alpha-cyclodextrin

> <Canonical_Smiles>
OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC1C(O)C2O

> <MMDid>
17547

> <Molecular_Formula>
C36H60O30

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.31695

$$$$

  SciTegic01210910592D

 88 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 12  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 23  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 34  1  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 45  1  0
 51 53  1  0
 53 54  1  0
 50 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 56  1  0
 62 64  1  0
 64 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 69 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 67  1  0
 72 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 84  1  1  0
 83 85  1  0
 85 86  1  0
 86 78  1  0
 85 87  1  0
 87 88  1  0
M  END
> <Synonyms>
gamma-cyclodextrin

> <Source_Id>
CPD-3783

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-cyclodextrin

> <Canonical_Smiles>
OCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC9C(O)C(O)C(OC9CO)OC1C(O)C2O

> <MMDid>
17548

> <Molecular_Formula>
C48H80O40

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
40

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1296.4226

$$$$

  SciTegic01210910592D

 56 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 25  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 46  1  0
 53 55  1  0
 55 56  1  0
M  END
> <Synonyms>
amylopectin

> <Source_Id>
CPD-7043

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amylopectin

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OCC3OC(OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C3OC5OC(CO)C(O)C(O)C5O)OC2CO)C(O)C(O)C1O

> <MMDid>
17549

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 12  1  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 23  1  0
  1 34  1  0
M  END
> <Synonyms>
laminarin

> <Source_Id>
CPD-3602

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
laminarin

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O

> <MMDid>
17550

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
M  END
> <Synonyms>
4-amino-4-deoxy-L-arabinose

> <Source_Id>
4-AMINO-4-DEOXY-L-ARABINOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-amino-4-deoxy-L-arabinose

> <Canonical_Smiles>
NC1COC(O)C(O)C1O

> <MMDid>
17551

> <Molecular_Formula>
C5H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.068809

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
M  END
> <Synonyms>
butylene

> <Source_Id>
CPD-9111

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
butylene

> <Canonical_Smiles>
CCCC=C

> <MMDid>
17552

> <Molecular_Formula>
C5H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.07825

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
M  END
> <Synonyms>
p-coumaroyltyramine

> <Source_Id>
CPD-8943

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-coumaroyltyramine

> <Canonical_Smiles>
Oc1ccc(CCNC(=O)C=Cc2ccc(O)cc2)cc1

> <MMDid>
17553

> <Molecular_Formula>
C17H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.120844

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 15  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
sinapoyltyramine

> <Source_Id>
CPD-8942

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapoyltyramine

> <Canonical_Smiles>
COc1cc(C=CC(=O)NCCc2ccc(O)cc2)cc(OC)c1O

> <MMDid>
17554

> <Molecular_Formula>
C19H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.141974

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
M  END
> <Synonyms>
cinnamoyltyramine

> <Source_Id>
CPD-8941

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cinnamoyltyramine

> <Canonical_Smiles>
Oc1ccc(CCNC(=O)C=Cc2ccccc2)cc1

> <MMDid>
17555

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
M  END
> <Synonyms>
cinnamoylserotonin

> <Source_Id>
CPD-8937

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cinnamoylserotonin

> <Canonical_Smiles>
Oc1ccc2[nH]cc(CCNC(=O)C=Cc3ccccc3)c2c1

> <MMDid>
17556

> <Molecular_Formula>
C19H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.136828

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 18  1  0
M  END
> <Synonyms>
p-coumaroylserotonin

> <Source_Id>
CPD-8936

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-coumaroylserotonin

> <Canonical_Smiles>
Oc1ccc(C=CC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1

> <MMDid>
17557

> <Molecular_Formula>
C19H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.131743

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
feruloylserotonin

> <Source_Id>
CPD-8935

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
feruloylserotonin

> <Canonical_Smiles>
COc1cc(C=CC(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O

> <MMDid>
17558

> <Molecular_Formula>
C20H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.142308

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
caffeoylserotonin

> <Source_Id>
CPD-8934

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
caffeoylserotonin

> <Canonical_Smiles>
Oc1ccc2[nH]cc(CCNC(=O)C=Cc3ccc(O)c(O)c3)c2c1

> <MMDid>
17559

> <Molecular_Formula>
C19H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.126658

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
M  CHG  1   1  -1
M  END
> <Synonyms>
methyl-group

> <Source_Id>
METHYL-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl-group

> <Canonical_Smiles>
[CH3-]

> <MMDid>
17560

> <Molecular_Formula>
CH3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
15.022926

$$$$

  SciTegic01210910592D

 80 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  3
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  3
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  3
 78 79  1  0
 78 80  1  0
M  END
> <Synonyms>
dolichol-group

> <Source_Id>
DOLICHOL-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dolichol-group

> <Canonical_Smiles>
CCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
17561

> <Molecular_Formula>
C80H132

> <H_Count>
132

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1093.0329

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  6
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  CHG  1   1  -2
M  END
> <Synonyms>
dichlorocarbene

> <Source_Id>
CPD-8225

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dichlorocarbene

> <Canonical_Smiles>
Cl[C-2]Cl

> <MMDid>
17562

> <Molecular_Formula>
CCl2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
81.93660742

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  CHG  1   1  -1
M  END
> <Synonyms>
trichloromethyl radical

> <Source_Id>
CPD-8214

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trichloromethyl radical

> <Canonical_Smiles>
Cl[C-](Cl)Cl

> <MMDid>
17563

> <Molecular_Formula>
CCl3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
116.90600913

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Synonyms>
freon 11
Trichloromonofluoromethane (NF)
 Freon 11 (TN)

> <Source_Id>
CPD-8224
D06220

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
freon 11

> <Canonical_Smiles>
FC(Cl)(Cl)Cl

> <MMDid>
17564

> <Molecular_Formula>
CCl3F

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.90496133

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Synonyms>
freon 12
Dichlorodifluoromethane (NF)

> <Source_Id>
CPD-8223
D03789

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
freon 12

> <Canonical_Smiles>
FC(F)(Cl)Cl

> <MMDid>
17565

> <Molecular_Formula>
CCl2F2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.93451182

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 W   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <Synonyms>
tungstate

> <Source_Id>
TUNGSTATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tungstate

> <Canonical_Smiles>
O[W](=O)(=O)O

> <MMDid>
17566

> <Molecular_Formula>
H2O4W

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.942016

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Pb  0  0
  1  2  2  0
M  END
> <Synonyms>
PbS

> <Source_Id>
CPD-527

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
PbS

> <Canonical_Smiles>
S=[Pb]

> <MMDid>
17567

> <Molecular_Formula>
PbS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
1

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.948707

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
N-(2-hydroxyhexadecanoyl)-phytosphingosine

> <Source_Id>
CPD-8452

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyhexadecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17568

> <Molecular_Formula>
C34H69NO5

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.517574

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Synonyms>
N-(2-hydroxynonadecanoyl)-phytosphingosine

> <Source_Id>
CPD-8454

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxynonadecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17569

> <Molecular_Formula>
C37H75NO5

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.564524

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
N-(2-hydroxytricosanoyl)-phytosphingosine

> <Source_Id>
CPD-8457

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytricosanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17570

> <Molecular_Formula>
C41H83NO5

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
669.627124

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Synonyms>
N-(2-hydroxyundecanoyl)-phytosphingosine

> <Source_Id>
CPD-8447

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyundecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCC

> <MMDid>
17571

> <Molecular_Formula>
C29H59NO5

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.439324

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
N-(2-hydroxytetracosanoyl)-phytosphingosine

> <Source_Id>
CPD-8458

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytetracosanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17572

> <Molecular_Formula>
C42H85NO5

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.642774

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
N-(2-hydroxyoctadecanoyl)-phytosphingosine

> <Source_Id>
CPD-8453

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyoctadecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17573

> <Molecular_Formula>
C36H73NO5

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.548874

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
N-(2-hydroxyicosanoyl)-phytosphingosine

> <Source_Id>
CPD-8455

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyicosanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17574

> <Molecular_Formula>
C38H77NO5

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.580174

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
N-(2-hydroxypentacosanoyl)-phytosphingosine

> <Source_Id>
CPD-8459

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxypentacosanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17575

> <Molecular_Formula>
C43H87NO5

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.658424

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
N-(2-hydroxyhexacosanoyl)-phytosphingosine

> <Source_Id>
CPD-8460

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyhexacosanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17576

> <Molecular_Formula>
C44H89NO5

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.674074

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Synonyms>
N-(2-hydroxytridecanoyl)-phytosphingosine

> <Source_Id>
CPD-8449

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytridecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC

> <MMDid>
17577

> <Molecular_Formula>
C31H63NO5

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.470624

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
N-(2-hydroxydocosanoyl)-phytosphingosine

> <Source_Id>
CPD-8456

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxydocosanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17578

> <Molecular_Formula>
C40H81NO5

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.611474

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Synonyms>
N-(2-hydroxypentadecanoyl)-phytosphingosine

> <Source_Id>
CPD-8451

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxypentadecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC

> <MMDid>
17579

> <Molecular_Formula>
C33H67NO5

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.501924

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Synonyms>
N-(2-hydroxydodecanoyl)-phytosphingosine

> <Source_Id>
CPD-8448

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxydodecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCC

> <MMDid>
17580

> <Molecular_Formula>
C30H61NO5

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.454974

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
N-(2-hydroxytetradecanoyl)-phytosphingosine

> <Source_Id>
CPD-8450

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytetradecanoyl)-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC

> <MMDid>
17581

> <Molecular_Formula>
C32H65NO5

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.486274

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Synonyms>
N-octadecanoyl-phytosphingosine

> <Source_Id>
CPD-8446

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-octadecanoyl-phytosphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <MMDid>
17582

> <Molecular_Formula>
C36H73NO4

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.553959

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
N-(2-hydroxyhexacosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8443

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyhexacosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17583

> <Molecular_Formula>
C44H85NO4

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.647859

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Synonyms>
N-(2-hydroxydocosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8439

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxydocosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17584

> <Molecular_Formula>
C40H77NO4

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.585259

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
N-(2-hydroxyhenicosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8438

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyhenicosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17585

> <Molecular_Formula>
C39H75NO4

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.569609

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Synonyms>
N-(2-hydroxyicosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8437

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyicosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17586

> <Molecular_Formula>
C38H73NO4

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.553959

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
N-(2-hydroxytricosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8440

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytricosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17587

> <Molecular_Formula>
C41H79NO4

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.600909

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
N-(2-hydroxynonadecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8436

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxynonadecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17588

> <Molecular_Formula>
C37H71NO4

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.538309

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
N-(2-hydroxypentacosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8442

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxypentacosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17589

> <Molecular_Formula>
C43H83NO4

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.632209

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Synonyms>
N-(2-hydroxytetracosanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8441

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytetracosanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17590

> <Molecular_Formula>
C42H81NO4

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.616559

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Synonyms>
N-(2-hydroxyoctadecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8435

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyoctadecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17591

> <Molecular_Formula>
C36H69NO4

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.522659

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Synonyms>
N-(2-hydroxyhexadecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8434

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyhexadecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17592

> <Molecular_Formula>
C34H65NO4

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.491359

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
N-(2-hydroxypentadecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8433

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxypentadecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17593

> <Molecular_Formula>
C33H63NO4

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.475709

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Synonyms>
N-(2-hydroxytetradecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8432

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytetradecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17594

> <Molecular_Formula>
C32H61NO4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.460059

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Synonyms>
N-(2-hydroxytridecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8431

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxytridecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17595

> <Molecular_Formula>
C31H59NO4

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.444409

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Synonyms>
N-(2-hydroxydodecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8430

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxydodecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17596

> <Molecular_Formula>
C30H57NO4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.428759

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
N-(2-hydroxyundecanoyl)-4,8-sphingadienine

> <Source_Id>
CPD-8429

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(2-hydroxyundecanoyl)-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCC

> <MMDid>
17597

> <Molecular_Formula>
C29H55NO4

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.413109

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
N-octadecanoyl-4,8-sphingadienine

> <Source_Id>
CPD-8428

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-octadecanoyl-4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC

> <MMDid>
17598

> <Molecular_Formula>
C36H69NO3

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.527744

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
4,8-sphingadienine

> <Source_Id>
CPD-8427

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,8-sphingadienine

> <Canonical_Smiles>
CCCCCCCCCC=CCCC=CC(O)C(N)CO

> <MMDid>
17599

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
4-hydroxysphinganine

> <Source_Id>
PHYTOSPINGOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxysphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(O)C(N)CO

> <MMDid>
17600

> <Molecular_Formula>
C18H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.292994

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Synonyms>
octyl beta-1,6-D-galactofuranosyl-alpha-D-glucopyranoside

> <Source_Id>
CPD0-1049

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octyl beta-1,6-D-galactofuranosyl-alpha-D-glucopyranoside

> <Canonical_Smiles>
CCCCCCCCOC1OC(COC2OC(C(O)CO)C(O)C2O)C(O)C(O)C1O

> <MMDid>
17601

> <Molecular_Formula>
C20H38O11

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.241415

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Synonyms>
octyl alpha-D-glucopyranoside
octyl alpha-D-mannopyranoside
octyl alpha-D-galactopyranoside
octylglucoside
B-Octylglucoside

> <Source_Id>
CPD0-1048
CPD0-1050
CPD0-1051
CPD-7655
DB03122

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
octyl alpha-D-glucopyranoside

> <Canonical_Smiles>
CCCCCCCCOC1OC(CO)C(O)C(O)C1O

> <MMDid>
17602

> <Molecular_Formula>
C14H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.18859

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
octyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside

> <Source_Id>
CPD0-1052

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside

> <Canonical_Smiles>
CCCCCCCCOC1OC(CO)C(O)C(O)C1NC(=O)C

> <MMDid>
17603

> <Molecular_Formula>
C16H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.215139

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 27  1  0
 20 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
16:0-18:1-PI

> <Source_Id>
CPD-8320

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:1-PI

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17604

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:2-18:3-PI

> <Source_Id>
CPD-8330

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-PI

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17605

> <Molecular_Formula>
C45H77O13P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.510182

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:1-18:3-PI

> <Source_Id>
CPD-8329

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:3-PI

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17606

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:2-18:2-PI

> <Source_Id>
CPD-8328

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-PI

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17607

> <Molecular_Formula>
C45H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:1-18:2-PI

> <Source_Id>
CPD-8327

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-PI

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17608

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:0-18:3-PI

> <Source_Id>
CPD-8326

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-PI

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17609

> <Molecular_Formula>
C45H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.541482

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:0-18:2-PI

> <Source_Id>
CPD-8325

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-PI

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17610

> <Molecular_Formula>
C45H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.557132

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:0-18:1-PI

> <Source_Id>
CPD-8324

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:1-PI

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17611

> <Molecular_Formula>
C45H85O13P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.572782

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 27  1  0
 20 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
16:1-18:3-PI

> <Source_Id>
CPD-8323

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:3-PI

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17612

> <Molecular_Formula>
C43H75O13P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.494532

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 27  1  0
 20 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
16:0-18:3-PI

> <Source_Id>
CPD-8322

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:3-PI

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17613

> <Molecular_Formula>
C43H77O13P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.510182

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 27  1  0
 20 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
16:0-18:2-PI

> <Source_Id>
CPD-8321

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:2-PI

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17614

> <Molecular_Formula>
C43H79O13P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.525832

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
 22 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
M  END
> <Synonyms>
18:3-18:3-PI

> <Source_Id>
CPD-8331

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-PI

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17615

> <Molecular_Formula>
C45H75O13P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.494532

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Synonyms>
18:2-18:3-PC

> <Source_Id>
CPD-8093

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-PC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17616

> <Molecular_Formula>
C44H79NO8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
780.55488

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Synonyms>
18:1-18:3-PC

> <Source_Id>
CPD-8092

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:3-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17617

> <Molecular_Formula>
C44H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
782.57053

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
18:1-18:2-PC

> <Source_Id>
CPD-8091

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17618

> <Molecular_Formula>
C44H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
784.58618

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
18:3-18:2-PC

> <Source_Id>
CPD-8090

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:2-PC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17619

> <Molecular_Formula>
C44H79NO8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
780.55488

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
18:3-18:1-PC

> <Source_Id>
CPD-8089

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:1-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17620

> <Molecular_Formula>
C44H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
782.57053

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
18:2-18:1-PC

> <Source_Id>
CPD-8088

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:1-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17621

> <Molecular_Formula>
C44H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
784.58618

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
16:0-18:1-PC

> <Source_Id>
CPD-8157

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:1-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17622

> <Molecular_Formula>
C42H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
760.58618

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
16:0-18:3-PC

> <Source_Id>
CPD-8159

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:3-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17623

> <Molecular_Formula>
C42H79NO8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
756.55488

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
20:0-18:2-PC

> <Source_Id>
CPD-8371

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:2-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17624

> <Molecular_Formula>
C46H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
814.63313

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
16:0-18:2-PC

> <Source_Id>
CPD-8158

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:2-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17625

> <Molecular_Formula>
C42H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
758.57053

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
22:0-18:3-PC

> <Source_Id>
CPD-8380

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:3-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17626

> <Molecular_Formula>
C48H91NO8P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
840.64878

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
22:1-18:3-PC

> <Source_Id>
CPD-8381

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:1-18:3-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17627

> <Molecular_Formula>
C48H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
838.63313

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
22:2-18:3-PC

> <Source_Id>
CPD-8382

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:2-18:3-PC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17628

> <Molecular_Formula>
C48H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
836.61748

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Synonyms>
18:0-18:1-PC

> <Source_Id>
CPD-8278

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:1-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17629

> <Molecular_Formula>
C44H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
788.61748

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
M  CHG  1  29   1
M  END
> <Synonyms>
16:1-18:3-PC

> <Source_Id>
CPD-8277

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:3-PC

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17630

> <Molecular_Formula>
C42H77NO8P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
754.53923

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Synonyms>
18:0-18:3-PC

> <Source_Id>
CPD-8281

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17631

> <Molecular_Formula>
C44H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
784.58618

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Synonyms>
18:0-18:2-PC

> <Source_Id>
CPD-8279

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17632

> <Molecular_Formula>
C44H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
786.60183

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
20:1-18:2-PC

> <Source_Id>
CPD-8372

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:2-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17633

> <Molecular_Formula>
C46H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
812.61748

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
20:0-18:3-PC
20:3-18:3-PC

> <Source_Id>
CPD-8373
CPD-8377

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
20:0-18:3-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17634

> <Molecular_Formula>
C46H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
812.61748

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
20:1-18:3-PC

> <Source_Id>
CPD-8374

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:3-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17635

> <Molecular_Formula>
C46H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
810.60183

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Synonyms>
18:3-18:3-PC

> <Source_Id>
1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-PC

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17636

> <Molecular_Formula>
C44H77NO8P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
778.53923

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
18:1-18:1-PC

> <Source_Id>
CPD-2181

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:1-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17637

> <Molecular_Formula>
C44H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
786.60183

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1   9   1
M  END
> <Synonyms>
18:2-18:2-PC

> <Source_Id>
CPD-2182

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-PC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17638

> <Molecular_Formula>
C44H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
782.57053

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
20:2-18:2-PC

> <Source_Id>
CPD-8375

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:2-PC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17639

> <Molecular_Formula>
C46H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
810.60183

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
20:2-18:3-PC

> <Source_Id>
CPD-8376

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:3-PC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17640

> <Molecular_Formula>
C46H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
808.58618

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
22:1-18:1-PC

> <Source_Id>
CPD-8378

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:1-18:1-PC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17641

> <Molecular_Formula>
C48H93NO8P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
842.66443

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
22:0-18:2-PC

> <Source_Id>
CPD-8379

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:2-PC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17642

> <Molecular_Formula>
C48H93NO8P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
842.66443

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:3-16:0-PG

> <Source_Id>
CPD-8087

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:0-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO

> <MMDid>
17643

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:2-16:0-PG

> <Source_Id>
CPD-8086

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:0-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO

> <MMDid>
17644

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:3-t16:1-PG

> <Source_Id>
CPD-2186

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-t16:1-PG

> <Canonical_Smiles>
CCCCCCCCCCCCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO

> <MMDid>
17645

> <Molecular_Formula>
C40H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.478487

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:0-t16:1-PG

> <Source_Id>
CPD-8263

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-t16:1-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CC=CCCCCCCCCCCCC

> <MMDid>
17646

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:0-16:0-PG

> <Source_Id>
CPD-8262

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-16:0-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17647

> <Molecular_Formula>
C40H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.541087

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:0-16:0-PG
1,2-Dipalmitoyl-Phosphatidyl-Glycerole

> <Source_Id>
CPD-8260
DB02043

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
16:0-16:0-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
17648

> <Molecular_Formula>
C38H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.509787

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:0-t16:1-PG

> <Source_Id>
CPD-8261

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-t16:1-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CC=CCCCCCCCCCCCC

> <MMDid>
17649

> <Molecular_Formula>
C38H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.494137

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:1-16:0-PG

> <Source_Id>
CPD-2183

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:0-PG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO

> <MMDid>
17650

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:1-t16:1-PG

> <Source_Id>
CPD-2184

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-t16:1-PG

> <Canonical_Smiles>
CCCCCCCCCCCCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO

> <MMDid>
17651

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:2-t16:1-PG

> <Source_Id>
CPD-2185

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-t16:1-PG

> <Canonical_Smiles>
CCCCCCCCCCCCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO

> <MMDid>
17652

> <Molecular_Formula>
C40H73O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.494137

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
24:0-18:2-PE

> <Source_Id>
CPD-8392

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:0-18:2-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17653

> <Molecular_Formula>
C47H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
22:0-18:3-PE

> <Source_Id>
CPD-8391

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:3-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17654

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
22:0-18:2-PE

> <Source_Id>
CPD-8390

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:2-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17655

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:2-18:3-PE

> <Source_Id>
CPD-8388

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:3-PE

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17656

> <Molecular_Formula>
C43H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:2-18:2-PE

> <Source_Id>
CPD-8387

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:2-PE

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17657

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:3-18:3-PE

> <Source_Id>
CPD-8389

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:3-18:3-PE

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17658

> <Molecular_Formula>
C43H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:0-18:2-PE

> <Source_Id>
CPD-8284

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:2-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17659

> <Molecular_Formula>
C39H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:0-18:1-PE

> <Source_Id>
CPD-8283

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:1-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17660

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:1-18:3-PE

> <Source_Id>
CPD-8295

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:3-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17661

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:0-18:1-PE

> <Source_Id>
CPD-8289

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:1-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17662

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:1-18:3-PE

> <Source_Id>
CPD-8288

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:3-PE

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17663

> <Molecular_Formula>
C39H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:1-18:2-PE

> <Source_Id>
CPD-8287

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:2-PE

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17664

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
M  END
> <Synonyms>
16:0-18:3-PE

> <Source_Id>
CPD-8286

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:3-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17665

> <Molecular_Formula>
C39H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.499556

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
18:2-18:2-PE

> <Source_Id>
CPD-8294

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-PE

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17666

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:1-18:2-PE

> <Source_Id>
CPD-8293

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17667

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:0-18:3-PE

> <Source_Id>
CPD-8292

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17668

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
18:1-18:1-PE

> <Source_Id>
CPD-8291

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:1-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17669

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:0-18:2-PE

> <Source_Id>
CPD-8290

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17670

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
M  END
> <Synonyms>
18:3-18:3-PE

> <Source_Id>
CPD-8297

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-PE

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17671

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
18:2-18:3-PE

> <Source_Id>
CPD-8296

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-PE

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17672

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:1-18:3-PE

> <Source_Id>
CPD-8386

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:3-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17673

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
24:0-18:3-PE

> <Source_Id>
CPD-8393

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:0-18:3-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17674

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:0-18:3-PE

> <Source_Id>
CPD-8385

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:3-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17675

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:1-18:2-PE

> <Source_Id>
CPD-8384

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:2-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17676

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
20:0-18:2-PE

> <Source_Id>
CPD-8383

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:2-PE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17677

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
24:1-18:3-PE

> <Source_Id>
CPD-8395

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:1-18:3-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17678

> <Molecular_Formula>
C47H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
24:1-18:2-PE

> <Source_Id>
CPD-8394

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:1-18:2-PE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17679

> <Molecular_Formula>
C47H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.624756

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
18:3-16:0-PA

> <Source_Id>
CPD-8368

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:0-PA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)O

> <MMDid>
17680

> <Molecular_Formula>
C37H67O8P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.457357

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
18:2-16:1-PA

> <Source_Id>
CPD-8369

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:1-PA

> <Canonical_Smiles>
CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O

> <MMDid>
17681

> <Molecular_Formula>
C37H67O8P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.457357

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
18:3-16:1-PA

> <Source_Id>
CPD-8370

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:1-PA

> <Canonical_Smiles>
CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)O

> <MMDid>
17682

> <Molecular_Formula>
C37H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.441707

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:3-18:3-PA

> <Source_Id>
CPD-8274

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-PA

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17683

> <Molecular_Formula>
C39H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.441707

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:2-18:3-PA

> <Source_Id>
CPD-8273

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-PA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17684

> <Molecular_Formula>
C39H67O8P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.457357

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:1-18:3-PA

> <Source_Id>
CPD-8272

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:3-PA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17685

> <Molecular_Formula>
C39H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.473007

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:2-18:2-PA

> <Source_Id>
CPD-8271

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-PA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17686

> <Molecular_Formula>
C39H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.473007

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:1-18:2-PA

> <Source_Id>
CPD-8270

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-PA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17687

> <Molecular_Formula>
C39H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.488657

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:0-18:3-PA

> <Source_Id>
CPD-8269

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-PA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
17688

> <Molecular_Formula>
C39H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.488657

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:1-18:1-PA

> <Source_Id>
CPD-8268

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:1-PA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
17689

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
18:0-18:2-PA

> <Source_Id>
CPD-8267

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-PA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17690

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
16:0-18:2-PA

> <Source_Id>
CPD-8265

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:2-PA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
17691

> <Molecular_Formula>
C37H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.473007

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
18:3-16:3-PA

> <Source_Id>
CPD-8266

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:3-PA

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
17692

> <Molecular_Formula>
C37H61O8P

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.410407

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
18:1-16:0-PA

> <Source_Id>
CPD-8264

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:0-PA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O

> <MMDid>
17693

> <Molecular_Formula>
C37H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.488657

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
2-16:0-lysoPG

> <Source_Id>
CPD-8363

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-16:0-lysoPG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(O)CO

> <MMDid>
17694

> <Molecular_Formula>
C22H45O9P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.280122

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
2-16:1-lysoPG

> <Source_Id>
CPD-8364

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-16:1-lysoPG

> <Canonical_Smiles>
CCCCCCCCCCCCC=CCC(=O)OC(CO)COP(=O)(O)OCC(O)CO

> <MMDid>
17695

> <Molecular_Formula>
C22H43O9P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.264472

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
1-18:1-lysoPG

> <Source_Id>
CPD-8365

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:1-lysoPG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
17696

> <Molecular_Formula>
C24H47O9P

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.295772

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
1-18:2-lysoPG

> <Source_Id>
CPD-8366

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:2-lysoPG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
17697

> <Molecular_Formula>
C24H45O9P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.280122

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
1-18:3-lysoPG

> <Source_Id>
CPD-8367

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:3-lysoPG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
17698

> <Molecular_Formula>
C24H43O9P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.264472

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
1-18:2-lysoPE

> <Source_Id>
CPD-8356

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:2-lysoPE

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC

> <MMDid>
17699

> <Molecular_Formula>
C24H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.301191

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
1-18:1-lysoPE

> <Source_Id>
CPD-8355

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:1-lysoPE

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN

> <MMDid>
17700

> <Molecular_Formula>
C23H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.301191

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
1-18:3-lysoPE

> <Source_Id>
CPD-8357

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:3-lysoPE

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN

> <MMDid>
17701

> <Molecular_Formula>
C23H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.269891

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
1-16:0-lysoPE

> <Source_Id>
CPD-8353

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-16:0-lysoPE

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN

> <MMDid>
17702

> <Molecular_Formula>
C21H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.285541

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
1-16:1-lysoPE

> <Source_Id>
CPD-8354

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-16:1-lysoPE

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN

> <MMDid>
17703

> <Molecular_Formula>
C21H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.269891

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
1-18:3-lysoPC

> <Source_Id>
CPD-8348

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:3-lysoPC

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17704

> <Molecular_Formula>
C26H49NO7P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
518.325215

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
1-18:1-lysoPC

> <Source_Id>
CPD-8346

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:1-lysoPC

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17705

> <Molecular_Formula>
C26H53NO7P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
522.356515

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
1-16:1-lysoPC

> <Source_Id>
CPD-8344

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-16:1-lysoPC

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17706

> <Molecular_Formula>
C24H49NO7P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
494.325215

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
1-18:0-lysoPC

> <Source_Id>
CPD-8345

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:0-lysoPC

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17707

> <Molecular_Formula>
C26H55NO7P

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
524.372165

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
1-18:2-lysoPC

> <Source_Id>
CPD-8347

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-18:2-lysoPC

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
17708

> <Molecular_Formula>
C26H51NO7P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
520.340865

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
S-hydroxymethylglutathione
S-Hydroxymethyl Glutathione
LJP 1082

> <Source_Id>
S-HYDROXYMETHYLGLUTATHIONE
DB04153
DB05446

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
S-hydroxymethylglutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
17709

> <Molecular_Formula>
C11H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.094373

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Synonyms>
trichloromethanethiol

> <Source_Id>
CPD-8211

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trichloromethanethiol

> <Canonical_Smiles>
SC(Cl)(Cl)Cl

> <MMDid>
17710

> <Molecular_Formula>
CHCl3S

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.88645413

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
glutathione amide

> <Source_Id>
CPD-6401

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutathione amide

> <Canonical_Smiles>
NC(CCC(=O)NC(CS)C(=O)NCC(=O)N)C(=O)O

> <MMDid>
17711

> <Molecular_Formula>
C10H18N4O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.099792

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
M  END
> <Synonyms>
glutathione amide disulfide

> <Source_Id>
CPD-6402

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutathione amide disulfide

> <Canonical_Smiles>
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)N)C(=O)NCC(=O)N)C(=O)O

> <MMDid>
17712

> <Molecular_Formula>
C20H34N8O10S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.183934

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
glutathione amide perthiol

> <Source_Id>
CPD-6403

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutathione amide perthiol

> <Canonical_Smiles>
NC(CCC(=O)NC(CSS)C(=O)NCC(=O)N)C(=O)O

> <MMDid>
17713

> <Molecular_Formula>
C10H18N4O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.071863

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 19  1  0
 28 29  1  0
M  END
> <Synonyms>
desacetylmycothiol

> <Source_Id>
CPD1G-120

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
desacetylmycothiol

> <Canonical_Smiles>
NC(CS)C(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O

> <MMDid>
17714

> <Molecular_Formula>
C15H28N2O11S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.141384

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
M  END
> <Synonyms>
dithiothreitol
dithioerythritol
Dithioerythritol
(2s,3s)-1,4-Dimercaptobutane-2,3-Diol
1,4-Dithiothreitol

> <Source_Id>
DITHIOTHREITOL
DITHIOERYTHRITOL
DB01692
DB02184
DB04447

> <Source>
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
dithiothreitol

> <Canonical_Smiles>
OC(CS)C(O)CS

> <MMDid>
17715

> <Molecular_Formula>
C4H10O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.012222

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 11  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 22  1  0
 31 32  1  0
M  END
> <Synonyms>
mycothiol

> <Source_Id>
CPD1G-2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mycothiol

> <Canonical_Smiles>
CC(=O)NC(CS)C(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O

> <MMDid>
17716

> <Molecular_Formula>
C17H30N2O12S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.151949

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
M  END
> <Synonyms>
3-sulfolactate

> <Source_Id>
CPD-8995

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-sulfolactate

> <Canonical_Smiles>
OC(COS(=O)(=O)O)C(=O)O

> <MMDid>
17717

> <Molecular_Formula>
C3H6O7S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.983426

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  END
> <Synonyms>
thiophosgene

> <Source_Id>
CPD-8213

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiophosgene

> <Canonical_Smiles>
ClC(=S)Cl

> <MMDid>
17718

> <Molecular_Formula>
CCl2S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.90977642

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
monothiocarbonate

> <Source_Id>
CPD-8042

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
monothiocarbonate

> <Canonical_Smiles>
OC(=S)[O-]

> <MMDid>
17719

> <Molecular_Formula>
CHO2S

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
76.969177

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <Synonyms>
3-mercaptopropionate

> <Source_Id>
CPD-7673

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-mercaptopropionate

> <Canonical_Smiles>
OC(=O)CCS

> <MMDid>
17720

> <Molecular_Formula>
C3H6O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.008851

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  3
  1  2  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
methylsulfide

> <Source_Id>
CPD-7621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylsulfide

> <Canonical_Smiles>
C[SH2+]

> <MMDid>
17721

> <Molecular_Formula>
CH5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
49.011745

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 10  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoate

> <Source_Id>
CPD-1911

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O

> <MMDid>
17722

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 11 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoate

> <Source_Id>
CPD-1912

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(=O)O

> <MMDid>
17723

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 12  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
prostaglandin-H2

> <Source_Id>
PROSTAGLANDIN-H2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
prostaglandin-H2

> <Canonical_Smiles>
CCCCCC(O)C=CC1C(CC=CCCCC(=O)O)C2CC1OO2

> <MMDid>
17724

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5Z,13E)-(15S)-9,11,15-trihydroxyprosta-5,13-dienoate
(5z,13e)-(15s)-9-alpha,11-alpha,15-trihydroxyprosta-5,13-dienoate

> <Source_Id>
5Z13E-15S-91115-TRIHYDROXYPROSTA-
5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-(15S)-9,11,15-trihydroxyprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O

> <MMDid>
17725

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5z,13e)-(15s)-9-alpha,15-dihydroxy-11-oxoprosta-5,13-dienoate

> <Source_Id>
5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5z,13e)-(15s)-9-alpha,15-dihydroxy-11-oxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1C(CC=CCCCC(=O)O)C(O)CC1=O

> <MMDid>
17726

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  1  0
 13 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5z,13e)-(15s)-6,9-alpha-epoxy-11-alpha,15-dihydroxyprosta-5,13-dienoate

> <Source_Id>
5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5z,13e)-(15s)-6,9-alpha-epoxy-11-alpha,15-dihydroxyprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC12

> <MMDid>
17727

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 49 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16  3  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 24  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 26  1  0
 32  1  1  0
 24 33  1  0
 33 34  1  0
 34 22  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 21  1  0
 24 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 24  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45  8  1  0
 42 46  2  3
 46 47  1  0
 47 48  2  3
 48 39  1  0
  1 49  2  0
M  END
> <Synonyms>
ferric enterobactin

> <Source_Id>
FERRIC-ENTEROBACTIN-COMPLEX

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ferric enterobactin

> <Canonical_Smiles>
OC1OCC2NC(=O)c3cccc4O[Fe]567(Oc8cccc(C(=O)NC(COC2O)C(O)OCC1NC(=O)c9cccc(O5)c9O6)c8O7)Oc34

> <MMDid>
17728

> <Molecular_Formula>
C30H27FeN3O15

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.0838368

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 34  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  3  10  -1  30  -1  46  -1
M  END
> <Synonyms>
ferric coprogen

> <Source_Id>
CPD0-621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ferric coprogen

> <Canonical_Smiles>
CC(=O)NC(CCCN([O-])C(=O)C=C(C)CCO)C(=O)OCCC(=CC(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)C=C(C)CCO)NC1=O)C

> <MMDid>
17729

> <Molecular_Formula>
C35H53N6O13

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
765.365417

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 23  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Synonyms>
kanamycin X

> <Source_Id>
CPD-4824

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kanamycin X

> <Canonical_Smiles>
NC1CC(N)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O

> <MMDid>
17730

> <Molecular_Formula>
C18H35N3O12

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.222077

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 23  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Synonyms>
kanamycin A

> <Source_Id>
CPD-4821

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kanamycin A

> <Canonical_Smiles>
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O

> <MMDid>
17731

> <Molecular_Formula>
C18H36N4O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.238061

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 23  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Synonyms>
kanamycin B

> <Source_Id>
CPD-4822

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kanamycin B

> <Canonical_Smiles>
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O

> <MMDid>
17732

> <Molecular_Formula>
C18H37N5O10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.254045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 23  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Synonyms>
kanamycin C

> <Source_Id>
CPD-4823

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kanamycin C

> <Canonical_Smiles>
NC1CC(N)C(OC2OC(CO)C(O)C(N)C2O)C(O)C1OC3OC(CO)C(O)C(O)C3N

> <MMDid>
17733

> <Molecular_Formula>
C18H36N4O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.238061

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Synonyms>
gentamicin-C1a

> <Source_Id>
GENTAMICIN-C1A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gentamicin-C1a

> <Canonical_Smiles>
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OCC1(C)O

> <MMDid>
17734

> <Molecular_Formula>
C19H39N5O7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.28495

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16 10  2  3
 15 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 13  1  0
M  END
> <Synonyms>
dihydrokalafungin

> <Source_Id>
CPD1A0-6117

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrokalafungin

> <Canonical_Smiles>
CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O

> <MMDid>
17735

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
M  END
> <Synonyms>
fosmidomycin
Fosmidomycin

> <Source_Id>
CPD0-441
DB02948

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
fosmidomycin

> <Canonical_Smiles>
ON(CCCP(=O)(O)O)C=O

> <MMDid>
17736

> <Molecular_Formula>
C4H10NO5P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.029661

$$$$

  SciTegic01210910592D

 64 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 29  1  0
 35 37  1  0
 37 38  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 40  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 41 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  2  3
 61 62  1  0
 61 63  1  0
 63 64  2  3
 64 56  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
celosianin II

> <Source_Id>
CPD-8676

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
celosianin II

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC2C(O)C(O)C(OC2OC3C(O)C(O)C(CO)OC3Oc4cc5CC(C(=O)O)[N+](=CC=C6CC(NC(=C6)C(=O)O)C(=O)O)c5cc4O)C(=O)O)ccc1O

> <MMDid>
17737

> <Molecular_Formula>
C40H43N2O22

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
903.231302

$$$$

  SciTegic01210910592D

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 29  1  0
 35 37  1  0
 37 38  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 40  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 41 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 60  1  0
 59 61  1  0
 61 62  2  3
 62 56  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
celosianin I

> <Source_Id>
CPD-8675

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
celosianin I

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC(C(=O)O)[N+](=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)c3cc2O)C(OC5OC(C(O)C(O)C5OC(=O)C=Cc6ccc(O)cc6)C(=O)O)C(O)C1O

> <MMDid>
17738

> <Molecular_Formula>
C39H41N2O21

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
873.220737

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  2  3
M  CHG  1  15   1
M  END
> <Synonyms>
dopaxanthin quinone

> <Source_Id>
CPD-8672

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dopaxanthin quinone

> <Canonical_Smiles>
OC(=O)C(CC1=CC(=O)C(=O)C=C1)[N+]=CC=C2CC(NC(=C2)C(=O)O)C(=O)O

> <MMDid>
17739

> <Molecular_Formula>
C18H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
388.091217

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 21  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
dopaxanthin

> <Source_Id>
CPD-8671

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dopaxanthin

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)c(O)c1)[N+]=CC=C2CC(NC(=C2)C(=O)O)C(=O)O

> <MMDid>
17740

> <Molecular_Formula>
C18H18N2O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
390.106867

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
portulacaxanthin II

> <Source_Id>
CPD-8670

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
portulacaxanthin II

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)cc1)[N+]=CC=C2CC(NC(=C2)C(=O)O)C(=O)O

> <MMDid>
17741

> <Molecular_Formula>
C18H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
374.111952

$$$$

  SciTegic01210910592D

 51 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 29  1  0
 35 37  1  0
 37 38  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 40  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
amaranthin

> <Source_Id>
CPD-8658

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amaranthin

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC(C(=O)O)[N+](=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)c3cc2O)C(OC5OC(C(O)C(O)C5O)C(=O)O)C(O)C1O

> <MMDid>
17742

> <Molecular_Formula>
C30H35N2O19

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
727.183957

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  2
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 26  1  0
M  CHG  1   5   1
M  END
> <Synonyms>
cyclo-dopa glucuronylglucoside

> <Source_Id>
CPD-8657

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclo-dopa glucuronylglucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC([N+]c3cc2O)C(=O)O)C(OC4OC(C(O)C(O)C4O)C(=O)O)C(O)C1O

> <MMDid>
17743

> <Molecular_Formula>
C21H26NO15

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
532.130798

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  2
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
M  CHG  1   5   1
M  END
> <Synonyms>
cyclo-dopa 5-O-glucoside

> <Source_Id>
CPD-8656

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclo-dopa 5-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC([N+]c3cc2O)C(=O)O)C(O)C(O)C1O

> <MMDid>
17744

> <Molecular_Formula>
C15H18NO9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
356.098708

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 15  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
gomphrenin I

> <Source_Id>
CPD-8655

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gomphrenin I

> <Canonical_Smiles>
OCC1OC(Oc2cc3c(CC(C(=O)O)[N+]3=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)cc2O)C(O)C(O)C1O

> <MMDid>
17745

> <Molecular_Formula>
C24H27N2O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
551.151867

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
betanin

> <Source_Id>
CPD-8654

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
betanin

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC(C(=O)O)[N+](=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)c3cc2O)C(O)C(O)C1O

> <MMDid>
17746

> <Molecular_Formula>
C24H27N2O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
551.151867

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  3
 22 15  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 21  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
betanidin

> <Source_Id>
CPD-8653

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
betanidin

> <Canonical_Smiles>
OC(=O)C1CC(=CC=[N+]2C(Cc3cc(O)c(O)cc23)C(=O)O)C=C(N1)C(=O)O

> <MMDid>
17747

> <Molecular_Formula>
C18H17N2O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
389.099042

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  6  1  0
M  END
> <Synonyms>
cyclo-dopa

> <Source_Id>
CPD-8652

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclo-dopa

> <Canonical_Smiles>
OC(=O)C1Cc2cc(O)c(O)cc2N1

> <MMDid>
17748

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
betalamic acid

> <Source_Id>
CPD-8651

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
betalamic acid

> <Canonical_Smiles>
OC(=O)C1CC(=CC=O)C=C(N1)C(=O)O

> <MMDid>
17749

> <Molecular_Formula>
C9H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.048074

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
4,5-seco-dopa

> <Source_Id>
CPD-8650

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-seco-dopa

> <Canonical_Smiles>
NC(CC(=CC=O)C=C(O)C(=O)O)C(=O)O

> <MMDid>
17750

> <Molecular_Formula>
C9H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.058639

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  3
 13  5  1  0
 12 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  3
 25 17  1  0
M  END
> <Synonyms>
laudanine

> <Source_Id>
CPD-8924

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
laudanine

> <Canonical_Smiles>
COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1O

> <MMDid>
17751

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210910592D

 18 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 11 13  1  0
 13  7  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  9  1  0
M  END
> <Synonyms>
lupanine

> <Source_Id>
CPD-8917

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lupanine

> <Canonical_Smiles>
O=C1CCCC2C3CC(CN12)C4CCCCN4C3

> <MMDid>
17752

> <Molecular_Formula>
C15H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.188863

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
betaxanthin

> <Source_Id>
CPD-8757

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
betaxanthin

> <Canonical_Smiles>
COc1cc(CC[N+]=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)ccc1O

> <MMDid>
17753

> <Molecular_Formula>
C18H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
360.132687

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  1  0
 24  1  1  0
M  END
> <Synonyms>
senecionine

> <Source_Id>
CPD-8986

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
senecionine

> <Canonical_Smiles>
CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23

> <MMDid>
17754

> <Molecular_Formula>
C18H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.173274

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 16  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
2-descarboxy-betanidin

> <Source_Id>
CPD-8854

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-descarboxy-betanidin

> <Canonical_Smiles>
OC(=O)C1CC(=CC=[N+]2CCc3cc(O)c(O)cc23)C=C(N1)C(=O)O

> <MMDid>
17755

> <Molecular_Formula>
C17H17N2O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
345.109212

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  3  2  3
M  END
> <Synonyms>
2-descarboxy-cyclo-dopa

> <Source_Id>
CPD-8853

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-descarboxy-cyclo-dopa

> <Canonical_Smiles>
OC1C=C2CCNC2=CC1O

> <MMDid>
17756

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  2  3
M  CHG  1  15   1
M  END
> <Synonyms>
betanidin quinone

> <Source_Id>
CPD-8890

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
betanidin quinone

> <Canonical_Smiles>
OC(=O)C1CC(=CC=[N+]2C(CC3=CC(=O)C(=O)C=C23)C(=O)O)C=C(N1)C(=O)O

> <MMDid>
17757

> <Molecular_Formula>
C18H15N2O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
387.083392

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24  4  1  0
 24 25  1  0
 25  1  1  0
M  CHG  2   2   1   3  -1
M  END
> <Synonyms>
senecionine N-oxide

> <Source_Id>
CPD-8987

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
senecionine N-oxide

> <Canonical_Smiles>
CC=C1CC(C)C(C)(O)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23

> <MMDid>
17758

> <Molecular_Formula>
C18H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.168189

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16  6  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
cannabinerolic acid
cannabigerolic acid

> <Source_Id>
CPD-7175
CPD-7166

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cannabinerolic acid

> <Canonical_Smiles>
CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)O

> <MMDid>
17759

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 14  1  0
M  END
> <Synonyms>
cannabidiol

> <Source_Id>
CPD-7173

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cannabidiol

> <Canonical_Smiles>
CCCCCc1cc(O)c(C2C=C(C)CCC2C(=C)C)c(O)c1

> <MMDid>
17760

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
M  END
> <Synonyms>
delta9tetrahydrocannabinol

> <Source_Id>
CPD-7172

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta9tetrahydrocannabinol

> <Canonical_Smiles>
CCCCCc1cc(O)c2C3C=C(C)CCC3C(C)(C)Oc2c1

> <MMDid>
17761

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15  6  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 13  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
M  END
> <Synonyms>
delta9-tetrahydrocannabinolic acid

> <Source_Id>
CPD-7169

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta9-tetrahydrocannabinolic acid

> <Canonical_Smiles>
CCCCCc1cc2OC(C)(C)C3CCC(=CC3c2c(O)c1C(=O)O)C

> <MMDid>
17762

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16  6  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 17  1  0
M  END
> <Synonyms>
cannabidiolic acid

> <Source_Id>
CPD-7170

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cannabidiolic acid

> <Canonical_Smiles>
CCCCCc1cc(O)c(C2C=C(C)CCC2C(=C)C)c(O)c1C(=O)O

> <MMDid>
17763

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15  6  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 13  1  0
 17 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
cannabichromenic acid

> <Source_Id>
CPD-7171

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cannabichromenic acid

> <Canonical_Smiles>
CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(O)c1C(=O)O

> <MMDid>
17764

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23  6  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Synonyms>
lupulone

> <Source_Id>
CPD-7110

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lupulone

> <Canonical_Smiles>
CC(C)CC(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C

> <MMDid>
17765

> <Molecular_Formula>
C26H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.27701

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23  6  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Synonyms>
colupulone

> <Source_Id>
CPD-7111

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
colupulone

> <Canonical_Smiles>
CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C

> <MMDid>
17766

> <Molecular_Formula>
C25H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.26136

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  7 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19  6  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
iso-humulone

> <Source_Id>
CPD-7116

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
iso-humulone

> <Canonical_Smiles>
CC(C)CC(=O)C1=C(O)C(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C

> <MMDid>
17767

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19  6  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
humulone

> <Source_Id>
CPD-7106

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
humulone

> <Canonical_Smiles>
CC(C)CC(=O)C1=C(O)C(=C(O)C(O)(CC=C(C)C)C1=O)CC=C(C)C

> <MMDid>
17768

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19  6  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Synonyms>
cohumulone

> <Source_Id>
CPD-7108

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cohumulone

> <Canonical_Smiles>
CC(C)C(=O)C1=C(O)C(=C(O)C(O)(CC=C(C)C)C1=O)CC=C(C)C

> <MMDid>
17769

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  7 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18  6  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <Synonyms>
iso-cohumulone

> <Source_Id>
CPD-7115

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
iso-cohumulone

> <Canonical_Smiles>
CC(C)C(=O)C1=CC(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C

> <MMDid>
17770

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18  6  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Synonyms>
diprenylphlorisovalerophenone

> <Source_Id>
CPD-7105

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
diprenylphlorisovalerophenone

> <Canonical_Smiles>
CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O

> <MMDid>
17771

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18  6  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
M  END
> <Synonyms>
diprenylphlorisobutyrophenone

> <Source_Id>
CPD-7107

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
diprenylphlorisobutyrophenone

> <Canonical_Smiles>
CC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O

> <MMDid>
17772

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19  6  1  0
M  END
> <Synonyms>
4-prenylphlorisovalerophenone

> <Source_Id>
CPD-7109

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-prenylphlorisovalerophenone

> <Canonical_Smiles>
CC(C)CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O

> <MMDid>
17773

> <Molecular_Formula>
C16H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.15181

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
rasberry ketone

> <Source_Id>
CPD-8647

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rasberry ketone

> <Canonical_Smiles>
CC(=O)CCc1ccc(O)cc1

> <MMDid>
17774

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
4-hydroxybenzalacetone

> <Source_Id>
CPD-8636

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxybenzalacetone

> <Canonical_Smiles>
CC(=O)C=Cc1ccc(O)cc1

> <MMDid>
17775

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10  5  2  3
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16  7  1  0
 15 17  1  0
M  END
> <Synonyms>
aloesone

> <Source_Id>
CPD-6801

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
aloesone

> <Canonical_Smiles>
CC(=O)CC1=CC(=O)c2c(C)cc(O)cc2O1

> <MMDid>
17776

> <Molecular_Formula>
C13H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.07356

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
M  END
> <Synonyms>
5,7-dihydroxy-2-methylchromone

> <Source_Id>
CPD-0

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,7-dihydroxy-2-methylchromone

> <Canonical_Smiles>
CC1=CC(=O)c2c(O)cc(O)cc2O1

> <MMDid>
17777

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 12 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
  1 22  1  0
M  END
> <Synonyms>
2-propenyl-glucosinolate

> <Source_Id>
2-PROPENYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-propenyl-glucosinolate

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)OC1SC(=NOS(=O)(=O)O)CC=C

> <MMDid>
17778

> <Molecular_Formula>
C10H17NO9S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.034476

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18  9  1  0
 17 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
M  END
> <Synonyms>
3-benzoyloxypropyl-glucosinolate

> <Source_Id>
3-BENZOYLOXYPROPYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-benzoyloxypropyl-glucosinolate

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)OC1SC(=NOS(=O)(=O)O)CCCOC(=O)c2ccccc2

> <MMDid>
17779

> <Molecular_Formula>
C17H23NO11S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.071256

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
M  END
> <Synonyms>
3-methylsulfinylpropyl-glucosinolate

> <Source_Id>
3-METHYLSULFINYLPROPYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylsulfinylpropyl-glucosinolate

> <Canonical_Smiles>
CS(=O)CCCC(=NOS(=O)(=O)O)SC1OC(O)C(O)C(O)C1CO

> <MMDid>
17780

> <Molecular_Formula>
C11H21NO10S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.032762

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  1  0
  9  3  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 28 30  1  0
M  END
> <Synonyms>
4-hydroxy-3-indolylmethyl-glucosinolate

> <Source_Id>
4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxy-3-indolylmethyl-glucosinolate

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)OC1SC(=NOS(=O)(=O)O)Cc2c[nH]c3cccc(O)c23

> <MMDid>
17781

> <Molecular_Formula>
C16H20N2O10S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.05594

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10  3  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
 29 31  1  0
M  END
> <Synonyms>
4-methoxy-3-indolylmethyl-glucosinolate

> <Source_Id>
4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-methoxy-3-indolylmethyl-glucosinolate

> <Canonical_Smiles>
COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(O)C(O)C(O)C3CO)c12

> <MMDid>
17782

> <Molecular_Formula>
C17H22N2O10S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.07159

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 14  1  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
M  END
> <Synonyms>
indolylmethyl glucosinolate aglycone

> <Source_Id>
CPD-1881

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indolylmethyl glucosinolate aglycone

> <Canonical_Smiles>
OS(=O)(=O)ON=C(S)Cc1c[nH]c2ccccc12

> <MMDid>
17783

> <Molecular_Formula>
C10H10N2O4S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.0082

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  3  1  0
  1 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
  1 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 21  1  0
 29 24  1  0
M  END
> <Synonyms>
indolylmethyl-glucosinolate

> <Source_Id>
CPD-1863

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indolylmethyl-glucosinolate

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)OC1SC(=NOS(=O)(=O)O)Cc2c[nH]c3ccccc23

> <MMDid>
17784

> <Molecular_Formula>
C16H20N2O9S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.061025

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  3
 27 21  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
M  END
> <Synonyms>
1-methoxy-3-indolylmethyl-glucosinolate

> <Source_Id>
1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-methoxy-3-indolylmethyl-glucosinolate

> <Canonical_Smiles>
COn1cc(CC(=NOS(=O)(=O)O)SC2OC(O)C(O)C(O)C2CO)c3ccccc13

> <MMDid>
17785

> <Molecular_Formula>
C17H22N2O10S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.07159

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23  1  1  0
 22 24  1  0
M  END
> <Synonyms>
3-methylthiopropyl-glucosinolate

> <Source_Id>
3-METHYLTHIOPROPYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylthiopropyl-glucosinolate

> <Canonical_Smiles>
CSCCCC(=NOS(=O)(=O)O)SC1OC(O)C(O)C(O)C1CO

> <MMDid>
17786

> <Molecular_Formula>
C11H21NO9S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.037847

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 13  1  0
 21 23  1  0
M  END
> <Synonyms>
3-hydroxypropyl-glucosinolate

> <Source_Id>
3-HYDROXYPROPYL-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxypropyl-glucosinolate

> <Canonical_Smiles>
OCCCC(=NOS(=O)(=O)O)SC1OC(O)C(O)C(O)C1CO

> <MMDid>
17787

> <Molecular_Formula>
C10H19NO10S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.045041

$$$$

  SciTegic01210910592D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 19  1  0
 25 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  2  3
 39 32  1  0
 38 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 49 51  1  0
 51 52  2  3
 52 45  1  0
 51 53  1  0
 41 54  1  0
 54 55  1  0
 55 14  1  0
 54 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 61 63  2  3
 63 64  1  0
 63 65  1  0
 65 66  2  3
 66 59  1  0
 65 67  1  0
M  END
> <Synonyms>
1,2,3,4,6-pentagalloylglucose
Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose

> <Source_Id>
12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC
DB03208

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1,2,3,4,6-pentagalloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(O)c5)C2OC(=O)c6cc(O)c(O)c(O)c6

> <MMDid>
17788

> <Molecular_Formula>
C41H32O26

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.11819

$$$$

  SciTegic01210910592D

 67 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  6  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  3
 27 19  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
 36 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 28  1  0
 46 48  2  0
 45 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 54 44  1  0
  1 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 61 63  2  3
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  3
 67 59  1  0
M  END
> <Synonyms>
tellimagrandin II

> <Source_Id>
CPD-8949

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tellimagrandin II

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OC2OC3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)cc5C(=O)OC3C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(O)c7

> <MMDid>
17789

> <Molecular_Formula>
C41H30O26

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.10254

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  6  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20  1  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 25  1  0
  1 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  3
 45 37  1  0
M  END
> <Synonyms>
1,2,6-trikis-O-galloyl-beta-D-glucose

> <Source_Id>
CPD-8947

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,6-trikis-O-galloyl-beta-D-glucose

> <Canonical_Smiles>
OC1C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c3cc(O)c(O)c(O)c3)OC1COC(=O)c4cc(O)c(O)c(O)c4

> <MMDid>
17790

> <Molecular_Formula>
C27H24O18

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.09627

$$$$

  SciTegic01210910592D

 89 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  6  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 20  1  0
 16 29  1  0
 29 30  1  0
 30  1  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
 15 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 47  1  0
 49 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  3
 65 58  1  0
 60 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  2  3
 70 71  1  0
 71 72  1  0
 71 73  2  3
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  2  3
 77 69  1  0
  1 78  1  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  2  3
 82 83  1  0
 83 84  1  0
 83 85  2  3
 85 86  1  0
 85 87  1  0
 87 88  1  0
 87 89  2  3
 89 81  1  0
M  END
> <Synonyms>
3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose

> <Source_Id>
CPD-8957

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)c5)C2OC(=O)c8cc(O)c(O)c(O)c8

> <MMDid>
17791

> <Molecular_Formula>
C55H40O34

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1244.14011

$$$$

  SciTegic01210910592D

 89 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 17  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  3
 38 30  1  0
 26 39  1  0
 39 40  1  0
 40 41  1  0
 41  1  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 48 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 46  1  0
 39 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  3
 65 58  1  0
 60 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  2  3
 70 71  1  0
 71 72  1  0
 71 73  2  3
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  2  3
 77 69  1  0
  1 78  1  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  2  3
 82 83  1  0
 83 84  1  0
 83 85  2  3
 85 86  1  0
 85 87  1  0
 87 88  1  0
 87 89  2  3
 89 81  1  0
M  END
> <Synonyms>
2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose

> <Source_Id>
CPD-8956

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(O)c8)c7

> <MMDid>
17792

> <Molecular_Formula>
C55H40O34

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1244.14011

$$$$

  SciTegic01210910592D

 89 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 17  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 31  1  0
 27 40  1  0
 40 41  1  0
 41  1  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 48 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 46  1  0
 26 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  3
 65 58  1  0
 60 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  2  3
 70 71  1  0
 71 72  1  0
 71 73  2  3
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  2  3
 77 69  1  0
  1 78  1  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  2  3
 82 83  1  0
 83 84  1  0
 83 85  2  3
 85 86  1  0
 85 87  1  0
 87 88  1  0
 87 89  2  3
 89 81  1  0
M  END
> <Synonyms>
2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose

> <Source_Id>
CPD-8955

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)C2OC(=O)c8cc(O)c(O)c(O)c8

> <MMDid>
17793

> <Molecular_Formula>
C55H40O34

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1244.14011

$$$$

  SciTegic01210910592D

 78 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  6  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 20  1  0
 16 29  1  0
 29 30  1  0
 30  1  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
 15 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 47  1  0
 49 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 60 62  2  3
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  3
 66 58  1  0
  1 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  2  3
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 78  2  3
 78 70  1  0
M  END
> <Synonyms>
3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose

> <Source_Id>
CPD-8954

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(OC(=O)c6cc(O)c(O)c(O)c6)c5)C2OC(=O)c7cc(O)c(O)c(O)c7

> <MMDid>
17794

> <Molecular_Formula>
C48H36O30

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.12915

$$$$

  SciTegic01210910592D

 78 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  3
 15  7  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 20  1  0
 16 29  1  0
 29 30  1  0
 30  1  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
  2 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 47  1  0
 49 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 60 62  2  3
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  3
 66 58  1  0
  1 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  2  3
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 78  2  3
 78 70  1  0
M  END
> <Synonyms>
2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose

> <Source_Id>
CPD-8953

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(O)c7

> <MMDid>
17795

> <Molecular_Formula>
C48H36O30

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.12915

$$$$

  SciTegic01210910592D

 78 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  6  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  3
 27 19  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
 28 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  3
 54 47  1  0
 49 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 60 62  2  3
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  3
 66 58  1  0
  1 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  2  3
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 78  2  3
 78 70  1  0
M  END
> <Synonyms>
4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose

> <Source_Id>
CPD-8952

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(O)c5)C2OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6

> <MMDid>
17796

> <Molecular_Formula>
C48H36O30

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.12915

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 15  1  0
 21 23  1  0
M  END
> <Synonyms>
1-O-galloyl-beta-D-glucose

> <Source_Id>
1-O-GALLOYL-BETA-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-galloyl-beta-D-glucose

> <Canonical_Smiles>
OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O

> <MMDid>
17797

> <Molecular_Formula>
C13H16O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.07435

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 14  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  3
 34 26  1  0
M  END
> <Synonyms>
1-O,6-O-digalloyl-beta-D-glucose

> <Source_Id>
1-O6-O-DIGALLOYL-BETA-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O,6-O-digalloyl-beta-D-glucose

> <Canonical_Smiles>
OC1C(O)C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c3cc(O)c(O)c(O)c3)C1O

> <MMDid>
17798

> <Molecular_Formula>
C20H20O14

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.08531

$$$$

  SciTegic01210910592D

 56 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
 11 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 21  1  0
 27 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 34  1  0
 40 42  1  0
 30 43  1  0
 43 44  1  0
 44 14  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 50 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  2  3
 55 48  1  0
 54 56  1  0
M  END
> <Synonyms>
1,2,3,6-tetrakis-O-galloyl-beta-D-glucose

> <Source_Id>
1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2,3,6-tetrakis-O-galloyl-beta-D-glucose

> <Canonical_Smiles>
OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C1OC(=O)c5cc(O)c(O)c(O)c5

> <MMDid>
17799

> <Molecular_Formula>
C34H28O22

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.10723

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
M  END
> <Synonyms>
marmesin

> <Source_Id>
CPD-8191

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
marmesin

> <Canonical_Smiles>
CC(C)(O)C1Cc2cc3C=CC(=O)Oc3cc2O1

> <MMDid>
17800

> <Molecular_Formula>
C14H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.08921

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
M  END
> <Synonyms>
demethylsuberosin

> <Source_Id>
CPD-8192

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
demethylsuberosin

> <Canonical_Smiles>
CC(=CCc1cc2C=CC(=O)Oc2cc1O)C

> <MMDid>
17801

> <Molecular_Formula>
C14H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.094295

$$$$

  SciTegic01210910592D

 27 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
M  END
> <Synonyms>
(+)-sesamolin

> <Source_Id>
CPD-8928

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-sesamolin

> <Canonical_Smiles>
C1Oc2ccc(OC3OCC4C3COC4c5ccc6OCOc6c5)cc2O1

> <MMDid>
17802

> <Molecular_Formula>
C20H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.105255

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  7  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
M  END
> <Synonyms>
(+)-sesamolinol

> <Source_Id>
CPD-8927

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-sesamolinol

> <Canonical_Smiles>
COc1cc(OC2OCC3C2COC3c4ccc5OCOc5c4)ccc1O

> <MMDid>
17803

> <Molecular_Formula>
C20H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.120905

$$$$

  SciTegic01210910592D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
M  END
> <Synonyms>
(+)-sesamin

> <Source_Id>
CPD-8922

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-sesamin

> <Canonical_Smiles>
C1Oc2ccc(cc2O1)C3OCC4C3COC4c5ccc6OCOc6c5

> <MMDid>
17804

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
(+)-piperitol

> <Source_Id>
CPD-8921

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-piperitol

> <Canonical_Smiles>
COc1cc(ccc1O)C2OCC3C2COC3c4ccc5OCOc5c4

> <MMDid>
17805

> <Molecular_Formula>
C20H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.12599

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  4  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  1  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
(-)-matairesinol
Matairesinol

> <Source_Id>
CPD-8912
DB04200

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
(-)-matairesinol

> <Canonical_Smiles>
COc1cc(CC2COC(=O)C2Cc3ccc(O)c(OC)c3)ccc1O

> <MMDid>
17806

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  4  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16  1  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
(-)-lactol

> <Source_Id>
CPD-8911

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-lactol

> <Canonical_Smiles>
COc1cc(CC2COC(O)C2Cc3ccc(O)c(OC)c3)ccc1O

> <MMDid>
17807

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
(+)-secoisolariciresinol
(-)-secoisolariciresinol

> <Source_Id>
CPD-8910
CPD-8909

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-secoisolariciresinol

> <Canonical_Smiles>
COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O

> <MMDid>
17808

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  4  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17  1  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
(-)-lariciresinol
(+)-lariciresinol

> <Source_Id>
CPD-8908
CPD-8907

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-lariciresinol

> <Canonical_Smiles>
COc1cc(CC2COC(C2CO)c3ccc(O)c(OC)c3)ccc1O

> <MMDid>
17809

> <Molecular_Formula>
C20H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15729

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  6  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
(-)-pinoresinol
(+)-pinoresinol

> <Source_Id>
CPD-8906
CPD-8905

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-pinoresinol

> <Canonical_Smiles>
COc1cc(ccc1O)C2OCC3C2COC3c4ccc(O)c(OC)c4

> <MMDid>
17810

> <Molecular_Formula>
C20H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.14164

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17  8  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22  2  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  3
 27 28  1  0
 28 29  2  3
 29 20  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <Synonyms>
6-methoxypodophyllotoxin

> <Source_Id>
CPD-8962

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-methoxypodophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4c(OC)c5OCOc5cc24

> <MMDid>
17811

> <Molecular_Formula>
C23H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.142035

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17  8  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  3
 26 27  1  0
 27 28  2  3
 28 20  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <Synonyms>
beta-peltatin-A methylether

> <Source_Id>
CPD-8961

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-peltatin-A methylether

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4c(OC)c5OCOc5cc24

> <MMDid>
17812

> <Molecular_Formula>
C23H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.14712

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17  8  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  2  3
 27 20  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <Synonyms>
beta-peltatin

> <Source_Id>
CPD-8960

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-peltatin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4c(O)c5OCOc5cc24

> <MMDid>
17813

> <Molecular_Formula>
C22H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13147

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17  8  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22  2  1  0
 21 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 20  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <Synonyms>
podophyllotoxin

> <Source_Id>
CPD-8959

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
podophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4cc5OCOc5cc24

> <MMDid>
17814

> <Molecular_Formula>
C22H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13147

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17  8  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <Synonyms>
deoxypodophyllotoxin

> <Source_Id>
CPD-8958

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxypodophyllotoxin

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24

> <MMDid>
17815

> <Molecular_Formula>
C22H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.136555

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 17  1  0
M  END
> <Synonyms>
1-O-coumaroyl-beta-D-glucose

> <Source_Id>
CPD-8674

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-coumaroyl-beta-D-glucose

> <Canonical_Smiles>
OCC1OC(O)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O

> <MMDid>
17816

> <Molecular_Formula>
C15H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.10017

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 17  1  0
M  END
> <Synonyms>
1-O-feruloyl-beta-D-glucose

> <Source_Id>
CPD-8673

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-feruloyl-beta-D-glucose

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC2C(O)OC(CO)C(O)C2O)ccc1O

> <MMDid>
17817

> <Molecular_Formula>
C16H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.110735

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 12 14  1  0
M  END
> <Synonyms>
3,4,6-trihydroxy-cis-cinnamate

> <Source_Id>
CPD-8096

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,6-trihydroxy-cis-cinnamate

> <Canonical_Smiles>
OC(=O)C=Cc1cc(O)c(O)cc1O

> <MMDid>
17818

> <Molecular_Formula>
C9H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.037175

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  6  2  3
 12 14  2  0
M  END
> <Synonyms>
3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone

> <Source_Id>
CPD-8095

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone

> <Canonical_Smiles>
OC1C=C(O)C(=O)C=C1C=CC(=O)O

> <MMDid>
17819

> <Molecular_Formula>
C9H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.037175

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
M  END
> <Synonyms>
cis-caffeate
caffeate

> <Source_Id>
CPD-8098
CAFFEATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-caffeate

> <Canonical_Smiles>
OC(=O)C=Cc1ccc(O)c(O)c1

> <MMDid>
17820

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  2  3
 11 13  2  0
M  END
> <Synonyms>
3-(2-propenoic acid)-o-benzoquinone

> <Source_Id>
CPD-8094

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2-propenoic acid)-o-benzoquinone

> <Canonical_Smiles>
OC(=O)C=CC1=CC(=O)C(=O)C=C1

> <MMDid>
17821

> <Molecular_Formula>
C9H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.02661

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 17  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
1-O-sinapoyl-beta-D-glucose

> <Source_Id>
1-O-SINAPOYL-BETA-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-O-sinapoyl-beta-D-glucose

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O

> <MMDid>
17822

> <Molecular_Formula>
C17H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.1213

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  0
M  END
> <Synonyms>
DMNT

> <Source_Id>
CPD-8844

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DMNT

> <Canonical_Smiles>
CC(=CCCC(=CC=C)C)C

> <MMDid>
17823

> <Molecular_Formula>
C11H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.14085

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
M  END
> <Synonyms>
(E)-nerolidol

> <Source_Id>
CPD-8843

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-nerolidol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(C)(O)C=C)C)C

> <MMDid>
17824

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
2-trans,6-cis-farnesol
2-cis,6-trans-farnesol
2-trans-S-6-trans-farnesol
2-cis,6-cis-farnesol

> <Source_Id>
CPD-9102
2-CIS6-TRANS-FARNESOL
2-TRANS6-TRANS-FARNESOL
CPD-9101

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-trans,6-cis-farnesol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCO)C)C)C

> <MMDid>
17825

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Synonyms>
10-hydroxygeraniol
10-hydroxynerol

> <Source_Id>
CPD-7857
CPD-7979

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
10-hydroxygeraniol

> <Canonical_Smiles>
CC(=CCCC(=CCO)C)CO

> <MMDid>
17826

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
M  END
> <Synonyms>
hotrienol

> <Source_Id>
CPD-7983

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hotrienol

> <Canonical_Smiles>
CC(=C)C=CCC(C)(O)C=C

> <MMDid>
17827

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
geraniol
nerol

> <Source_Id>
GERANIOL
CPD-7978

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
geraniol

> <Canonical_Smiles>
CC(=CCCC(=CCO)C)C

> <MMDid>
17828

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
citronellol

> <Source_Id>
CPD-7980

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
citronellol

> <Canonical_Smiles>
CC(CCO)CCC=C(C)C

> <MMDid>
17829

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(-)-menthol
(+)-neomenthol
(+)-isomenthol
(+)-neoisomenthol
dl-Menthol (JP15)
Menthol (USP)
 Fisherman's friend lozenges (TN)

> <Source_Id>
--MENTHOL
CPD-1905
CPD-4944
CPD-4945
D04849
D04918

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
KEGG_Drug
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
(-)-menthol

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1O

> <MMDid>
17830

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11  2  1  0
M  END
> <Synonyms>
(-)-alpha-terpineol

> <Source_Id>
CPD-4887

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-alpha-terpineol

> <Canonical_Smiles>
CC1=CCC(CC1)C(C)(C)O

> <MMDid>
17831

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 12 14  1  0
M  END
> <Synonyms>
l-menthyl acetate

> <Source_Id>
CPD-5761

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
l-menthyl acetate

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1OC(=O)C

> <MMDid>
17832

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Synonyms>
2-cis,6-trans,10-trans-geranylgeranyl diphosphate
geranylgeranyl diphosphate

> <Source_Id>
CPD0-1028
GERANYLGERANYL-PP

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-cis,6-trans,10-trans-geranylgeranyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C

> <MMDid>
17833

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  2  0
M  END
> <Synonyms>
solanesyl pyrophosphate
solanyl pyrophosphate

> <Source_Id>
SOLANESYL-PYROPHOSPHATE
SOLANYL-PYROPHOSPHATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
solanesyl pyrophosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C

> <MMDid>
17834

> <Molecular_Formula>
C45H76O7P2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.506629

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10  2  1  0
M  END
> <Synonyms>
(-)-2-carene
(+)-2-carene

> <Source_Id>
CPD-8771
CPD-4901

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-2-carene

> <Canonical_Smiles>
CC1=CC2C(CC1)C2(C)C

> <MMDid>
17835

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  8  2  1  0
  8 10  1  0
M  END
> <Synonyms>
(+)-camphene
(-)-camphene

> <Source_Id>
CPD-8767
CPD-4921

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-camphene

> <Canonical_Smiles>
CC1(C)C2CCC(C2)C1=C

> <MMDid>
17836

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10  2  1  0
M  END
> <Synonyms>
(-)-3-carene
(+)-3-carene

> <Source_Id>
CPD-8765
CPD-8756

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-3-carene

> <Canonical_Smiles>
CC1=CCC2C(C1)C2(C)C

> <MMDid>
17837

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
(E)-beta-ocimene
(Z)-beta-ocimene

> <Source_Id>
CPD-4889
CPD-4903

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(E)-beta-ocimene

> <Canonical_Smiles>
CC(=CCC=C(C)C=C)C

> <MMDid>
17838

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(-)-menthone
(+)-isomenthone

> <Source_Id>
CPD-1909
CPD-4943

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-menthone

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1=O

> <MMDid>
17839

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  3  1  0
  4  9  1  0
  9 10  1  0
 10  2  2  3
M  END
> <Synonyms>
alpha-thujene

> <Source_Id>
CPD-4894

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-thujene

> <Canonical_Smiles>
CC(C)C12CC=C(C)C1C2

> <MMDid>
17840

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  3  1  0
  4  9  1  0
  9 10  1  0
 10  2  1  0
M  END
> <Synonyms>
sabinene

> <Source_Id>
CPD-4893

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sabinene

> <Canonical_Smiles>
CC(C)C12CCC(=C)C1C2

> <MMDid>
17841

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(+)-menthofuran

> <Source_Id>
CPD-4981

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-menthofuran

> <Canonical_Smiles>
CC1CCc2c(C)coc2C1

> <MMDid>
17842

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(+)-pulegone

> <Source_Id>
CPD-4942

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-pulegone

> <Canonical_Smiles>
CC1CCC(=C(C)C)C(=O)C1

> <MMDid>
17843

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(+)-cis-isopulegone

> <Source_Id>
CPD-4941

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-cis-isopulegone

> <Canonical_Smiles>
CC1CCC(C(=C)C)C(=O)C1

> <MMDid>
17844

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 10 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  9  6  1  0
M  END
> <Synonyms>
tricyclene

> <Source_Id>
CPD-4902

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tricyclene

> <Canonical_Smiles>
CC1(C)C2CC3C(C2)C13C

> <MMDid>
17845

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Synonyms>
(-)-syn-copalyl diphosphate
(+)-syn-copalyl diphosphate
(+)-copalyl diphosphate

> <Source_Id>
CPD-8840
CPD-8719
CPD-4750

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-syn-copalyl diphosphate

> <Canonical_Smiles>
CC(=CCOP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C(C)(C)CCCC12C

> <MMDid>
17846

> <Molecular_Formula>
C20H36O7P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.193629

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 12  1  0
 17 21  1  0
 21 22  2  0
M  END
> <Synonyms>
isopimaradiene-diol

> <Source_Id>
CPD-8727

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopimaradiene-diol

> <Canonical_Smiles>
CC1(CCC2C(=CCC3C(C)(CCCC23C)C(O)O)C1)C=C

> <MMDid>
17847

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 16 20  1  0
 20 21  2  0
M  END
> <Synonyms>
isopimaradienol

> <Source_Id>
CPD-8726

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopimaradienol

> <Canonical_Smiles>
CC1(CO)CCCC2(C)C3CCC(C)(CC3=CCC12)C=C

> <MMDid>
17848

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
dehydroabietadiene-diol

> <Source_Id>
CPD-8723

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dehydroabietadiene-diol

> <Canonical_Smiles>
CC(C)c1ccc2c(CCC3C(C)(CCCC23C)C(O)O)c1

> <MMDid>
17849

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
dehydroabietadienol

> <Source_Id>
CPD-8722

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dehydroabietadienol

> <Canonical_Smiles>
CC(C)c1ccc2c(CCC3C(C)(CO)CCCC23C)c1

> <MMDid>
17850

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 10 20  1  0
M  END
> <Synonyms>
dehydroabietadiene

> <Source_Id>
CPD-8721

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dehydroabietadiene

> <Canonical_Smiles>
CC(C)c1ccc2c(CCC3C(C)(C)CCCC23C)c1

> <MMDid>
17851

> <Molecular_Formula>
C20H30

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.23475

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
palustradiene-diol

> <Source_Id>
CPD-8715

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
palustradiene-diol

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)C3(C)CCCC(C)(C(O)O)C3CC2

> <MMDid>
17852

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
palustradienol

> <Source_Id>
CPD-8714

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
palustradienol

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)C3(C)CCCC(C)(CO)C3CC2

> <MMDid>
17853

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
neoabietadiene-diol

> <Source_Id>
CPD-8710

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neoabietadiene-diol

> <Canonical_Smiles>
CC(=C1CCC2C(=C1)CCC3C(C)(CCCC23C)C(O)O)C

> <MMDid>
17854

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
neoabietadienol

> <Source_Id>
CPD-8709

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neoabietadienol

> <Canonical_Smiles>
CC(=C1CCC2C(=C1)CCC3C(C)(CO)CCCC23C)C

> <MMDid>
17855

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  3
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
levopiramadiene-diol

> <Source_Id>
CPD-8706

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
levopiramadiene-diol

> <Canonical_Smiles>
CC(C)C1=CCC2C(=C1)CCC3C(C)(CCCC23C)C(O)O

> <MMDid>
17856

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  3
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
levopimaradienol

> <Source_Id>
CPD-8705

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
levopimaradienol

> <Canonical_Smiles>
CC(C)C1=CCC2C(=C1)CCC3C(C)(CO)CCCC23C

> <MMDid>
17857

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  4  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 10  1  0
 15 19  1  0
 19 20  2  0
M  END
> <Synonyms>
(+)-isopimara-7,15-diene
(-)-9beta-pimara-7,15-diene

> <Source_Id>
CPD-8699
CPD-4754

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-isopimara-7,15-diene

> <Canonical_Smiles>
CC1(C)CCCC2(C)C3CCC(C)(CC3=CCC12)C=C

> <MMDid>
17858

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 10 20  1  0
M  END
> <Synonyms>
palustradiene

> <Source_Id>
CPD-8697

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
palustradiene

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)C3(C)CCCC(C)(C)C3CC2

> <MMDid>
17859

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 10 20  1  0
M  END
> <Synonyms>
neoabietadiene

> <Source_Id>
CPD-8696

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neoabietadiene

> <Canonical_Smiles>
CC(=C1CCC2C(=C1)CCC3C(C)(C)CCCC23C)C

> <MMDid>
17860

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  3
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 10 20  1  0
M  END
> <Synonyms>
levopimaradiene

> <Source_Id>
CPD-8695

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
levopimaradiene

> <Canonical_Smiles>
CC(C)C1=CCC2C(=C1)CCC3C(C)(C)CCCC23C

> <MMDid>
17861

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  2  3
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
abietadiene-diol

> <Source_Id>
CPD-8692

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
abietadiene-diol

> <Canonical_Smiles>
CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C2CC1)C(O)O

> <MMDid>
17862

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  2  3
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
abietadienol

> <Source_Id>
CPD-8691

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
abietadienol

> <Canonical_Smiles>
CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1

> <MMDid>
17863

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 19  9  1  0
  2 20  1  0
M  END
> <Synonyms>
ent-pimara-8(14),15-diene
ent-sandaracopimaradiene

> <Source_Id>
CPD-7097
CPD-4753

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
ent-pimara-8(14),15-diene

> <Canonical_Smiles>
CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12

> <MMDid>
17864

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 14 18  1  0
 18 19  1  0
 19  9  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
ent-kaurenoate

> <Source_Id>
CPD1F-132

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-kaurenoate

> <Canonical_Smiles>
CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
17865

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  2  0
M  END
> <Synonyms>
ent-cassa-12,15-diene

> <Source_Id>
CPD-4751

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-cassa-12,15-diene

> <Canonical_Smiles>
CC1C2CCC3C(C)(C)CCCC3(C)C2CC=C1C=C

> <MMDid>
17866

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
  2 20  1  0
M  END
> <Synonyms>
stemar-13-ene

> <Source_Id>
CPD-4752

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
stemar-13-ene

> <Canonical_Smiles>
CC1=CC2CCC3C(C)(C)CCCC3(C)C24CCC1C4

> <MMDid>
17867

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  3  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
 15 19  1  0
 19 20  1  0
 20  9  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
ent-7-alpha-hydroxykaurenoate

> <Source_Id>
CPD1F-136

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-7-alpha-hydroxykaurenoate

> <Canonical_Smiles>
CC12CCCC(C)(C1CC(O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
17868

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 14 18  1  0
 18 19  1  0
 19  9  1  0
  2 20  1  0
M  END
> <Synonyms>
ent-kaur-16-ene

> <Source_Id>
CPD1F-128

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-kaur-16-ene

> <Canonical_Smiles>
CC1(C)CCCC2(C)C1CCC34CC(CCC23)C(=C)C4

> <MMDid>
17869

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Synonyms>
phytyl diphosphate

> <Source_Id>
PHYTYL-PYROPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phytyl diphosphate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCOP(=O)(O)OP(=O)(O)O)C

> <MMDid>
17870

> <Molecular_Formula>
C20H42O7P2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.240579

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  2  3
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 10 20  1  0
M  END
> <Synonyms>
(-)-abietadiene

> <Source_Id>
--ABIETADIENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-abietadiene

> <Canonical_Smiles>
CC(C)C1=CC2=CCC3C(C)(C)CCCC3(C)C2CC1

> <MMDid>
17871

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 19  1  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 26  1  0
 25 39  1  0
 39 40  1  0
 19 41  1  0
M  END
> <Synonyms>
23,24-dihydrocucurbitacin A

> <Source_Id>
CPD-5204

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
23,24-dihydrocucurbitacin A

> <Canonical_Smiles>
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(CO)C(=O)CC12C

> <MMDid>
17872

> <Molecular_Formula>
C32H48O9

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.329835

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 19  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 26  1  0
 25 39  1  0
 19 40  1  0
M  END
> <Synonyms>
23,24-dihydrocucurbitacin B

> <Source_Id>
CPD-5205

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
23,24-dihydrocucurbitacin B

> <Canonical_Smiles>
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <MMDid>
17873

> <Molecular_Formula>
C32H48O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.33492

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  0
 25 19  1  0
 21 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 20  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  3
 41 28  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 19 46  1  0
M  END
> <Synonyms>
2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin

> <Source_Id>
CPD-5321

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3,16-triacetate-15-oxo-23,24-dihydroxycucurbitacin

> <Canonical_Smiles>
CC(=O)OC1CC2(C)C3CC=C4C(C=C(OC(=O)C)C(OC(=O)C)C4(C)C)C3(C)C(=O)CC2(C)C1C(C)(O)C(=O)C=CC(C)(C)O

> <MMDid>
17874

> <Molecular_Formula>
C36H50O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.3404

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 19  1  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 26  1  0
 25 39  1  0
 39 40  1  0
 19 41  1  0
M  END
> <Synonyms>
cucurbitacin A

> <Source_Id>
CPD-5201

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cucurbitacin A

> <Canonical_Smiles>
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(CO)C(=O)CC12C

> <MMDid>
17875

> <Molecular_Formula>
C32H46O9

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.314185

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 19  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 26  1  0
 25 39  1  0
 19 40  1  0
M  END
> <Synonyms>
cucurbitacin B

> <Source_Id>
CPD-5202

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cucurbitacin B

> <Canonical_Smiles>
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <MMDid>
17876

> <Molecular_Formula>
C32H46O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.31927

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 19  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  3
 38 26  1  0
 25 39  1  0
 19 40  1  0
M  END
> <Synonyms>
cucurbitacin E

> <Source_Id>
CPD-5203

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cucurbitacin E

> <Canonical_Smiles>
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <MMDid>
17877

> <Molecular_Formula>
C32H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.30362

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 16  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  3
 35 23  1  0
 22 36  1  0
 16 37  1  0
M  END
> <Synonyms>
cucurbitacin F

> <Source_Id>
CPD-5302

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cucurbitacin F

> <Canonical_Smiles>
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(O)C4(C)C)C3(C)C(=O)CC12C

> <MMDid>
17878

> <Molecular_Formula>
C30H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.308705

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 16  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  3
 35 23  1  0
 22 36  1  0
 16 37  1  0
M  END
> <Synonyms>
cucurbitacin I

> <Source_Id>
CPD-5303

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cucurbitacin I

> <Canonical_Smiles>
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <MMDid>
17879

> <Molecular_Formula>
C30H42O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.293055

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 11  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 16  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
M  END
> <Synonyms>
alpha-amyrin

> <Source_Id>
CPD-8250

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-amyrin

> <Canonical_Smiles>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C

> <MMDid>
17880

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 18  1  0
 18 27  1  0
 10 28  1  0
M  END
> <Synonyms>
cholestanol

> <Source_Id>
CPD-7193

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cholestanol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
17881

> <Molecular_Formula>
C27H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
 11 29  1  0
M  END
> <Synonyms>
(22alpha)-hydroxy-cholestanol

> <Source_Id>
CPD-7192

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22alpha)-hydroxy-cholestanol

> <Canonical_Smiles>
CC(C)CCC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
17882

> <Molecular_Formula>
C27H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.36543

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
 13 31  1  0
M  END
> <Synonyms>
(22alpha)-hydroxy-isofucosterol

> <Source_Id>
CPD-7191

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22alpha)-hydroxy-isofucosterol

> <Canonical_Smiles>
CC=C(CC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17883

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
 13 31  1  0
M  END
> <Synonyms>
(22alpha)-hydroxy-sitosterol

> <Source_Id>
CPD-7190

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22alpha)-hydroxy-sitosterol

> <Canonical_Smiles>
CCC(CC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17884

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 11 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 19  1  0
 15 30  1  0
  2 31  1  0
M  END
> <Synonyms>
beta-amyrin

> <Source_Id>
CPD-6948

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-amyrin

> <Canonical_Smiles>
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

> <MMDid>
17885

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 14 30  1  0
  7 31  1  0
M  END
> <Synonyms>
taraxasterol

> <Source_Id>
CPD-6949

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taraxasterol

> <Canonical_Smiles>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <MMDid>
17886

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 14 30  1  0
  7 31  1  0
M  END
> <Synonyms>
psi-taraxasterol

> <Source_Id>
CPD-6950

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
psi-taraxasterol

> <Canonical_Smiles>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C

> <MMDid>
17887

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 20  1  0
 20 31  1  0
 16 32  1  0
 10  2  1  0
M  END
> <Synonyms>
3,20-dihydroxylupane

> <Source_Id>
CPD-6951

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,20-dihydroxylupane

> <Canonical_Smiles>
CC(C)(O)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <MMDid>
17888

> <Molecular_Formula>
C30H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.39673

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 17  1  0
 17 28  1  0
 12 29  1  0
 11 30  1  0
  2 31  1  0
M  END
> <Synonyms>
germanicol

> <Source_Id>
GERMANICOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
germanicol

> <Canonical_Smiles>
CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1

> <MMDid>
17889

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  2  3
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 21  1  0
M  END
> <Synonyms>
24-ethylidenelophenol

> <Source_Id>
CPD-4124

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-ethylidenelophenol

> <Canonical_Smiles>
CC=C(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17890

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  2  3
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
avenasterol

> <Source_Id>
CPD-4125

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
avenasterol

> <Canonical_Smiles>
CC=C(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17891

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  2  3
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
5-dehydroavenasterol

> <Source_Id>
CPD-4126

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-dehydroavenasterol

> <Canonical_Smiles>
CC=C(CCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17892

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
isofucosterol

> <Source_Id>
CPD-4127

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isofucosterol

> <Canonical_Smiles>
CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17893

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  5  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 13 30  1  0
 12 31  1  0
M  END
> <Synonyms>
lupeol

> <Source_Id>
CPD-90

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lupeol

> <Canonical_Smiles>
CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <MMDid>
17894

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
24-methyldesmosterol

> <Source_Id>
CPD-4141

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-methyldesmosterol

> <Canonical_Smiles>
CC(CCC(=C(C)C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
17895

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
delta24-25-sitosterol

> <Source_Id>
CPD-4142

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta24-25-sitosterol

> <Canonical_Smiles>
CCC(=C(C)C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
17896

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
sitosterol

> <Source_Id>
CPD-4143

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sitosterol

> <Canonical_Smiles>
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17897

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16  4  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 12  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 22  1  0
 31 34  1  0
M  END
> <Synonyms>
2-hydroxyoleanolate

> <Source_Id>
CPD-8482

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxyoleanolate

> <Canonical_Smiles>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(=O)O

> <MMDid>
17898

> <Molecular_Formula>
C30H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.35526

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
 11 29  1  0
M  END
> <Synonyms>
brassicasterol
crinosterol

> <Source_Id>
CPD-4161
CPD-8135

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
brassicasterol

> <Canonical_Smiles>
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
17899

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
stigmasterol

> <Source_Id>
CPD-4162

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
stigmasterol

> <Canonical_Smiles>
CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
17900

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 18  1  0
 18 28  1  0
 28 17  1  0
 17 29  1  0
 29 30  1  0
 30 10  1  0
M  END
> <Synonyms>
24(25)-dihydrocycloartenol

> <Source_Id>
CPD-4181

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24(25)-dihydrocycloartenol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C

> <MMDid>
17901

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 12 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
4alpha,14alpha-dimethyl-cholesta-8-enol

> <Source_Id>
CPD-4182

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha,14alpha-dimethyl-cholesta-8-enol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(C)C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
17902

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
M  END
> <Synonyms>
4alpha-methyl-cholesta-8,14-dienol

> <Source_Id>
CPD-4183

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-methyl-cholesta-8,14-dienol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
17903

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  2  3
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
M  END
> <Synonyms>
lophenol
4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Source_Id>
CPD-4185
4-ALPHA-METHYL-5-ALPHA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
lophenol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C

> <MMDid>
17904

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  4  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  1  0
M  END
> <Synonyms>
nootkatene

> <Source_Id>
CPD-8813

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nootkatene

> <Canonical_Smiles>
CC1CC=CC2=CCC(CC12C)C(=C)C

> <MMDid>
17905

> <Molecular_Formula>
C15H22

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.17215

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14  4  1  0
M  END
> <Synonyms>
(-)-cyperene

> <Source_Id>
CPD-8812

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-cyperene

> <Canonical_Smiles>
CC1CCC2CC3=C(C)CCC13C2(C)C

> <MMDid>
17906

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  3
 15  7  1  0
M  END
> <Synonyms>
rotundene

> <Source_Id>
CPD-8811

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rotundene

> <Canonical_Smiles>
CC1CCC2C1CC3CCC2(C)C=C3C

> <MMDid>
17907

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  6  1  0
  6 15  1  0
M  END
> <Synonyms>
7-epi-alpha-selinene

> <Source_Id>
CPD-8809

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-epi-alpha-selinene

> <Canonical_Smiles>
CC(C)C1CCC2(C)CCC=C(C)C2C1

> <MMDid>
17908

> <Molecular_Formula>
C15H26

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.20345

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 15  4  1  0
M  END
> <Synonyms>
alpha-calacorene

> <Source_Id>
CPD-8808

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-calacorene

> <Canonical_Smiles>
CC(C)C1CC=C(C)c2ccc(C)cc12

> <MMDid>
17909

> <Molecular_Formula>
C15H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.1565

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 15  4  1  0
M  END
> <Synonyms>
gamma-calacorene

> <Source_Id>
CPD-8807

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-calacorene

> <Canonical_Smiles>
CC(C)C1=CCC(C)c2ccc(C)cc12

> <MMDid>
17910

> <Molecular_Formula>
C15H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.1565

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  3  1  0
M  END
> <Synonyms>
cadalene

> <Source_Id>
CPD-8806

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cadalene

> <Canonical_Smiles>
CC(C)c1ccc(C)c2ccc(C)cc12

> <MMDid>
17911

> <Molecular_Formula>
C15H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.14085

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  3  1  0
  3 15  1  0
M  END
> <Synonyms>
sativene

> <Source_Id>
CPD-8804

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sativene

> <Canonical_Smiles>
CC(C)C1CCC2(C)C3CCC(C13)C2=C

> <MMDid>
17912

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  3  1  0
  4  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
(-)-beta-cubebene

> <Source_Id>
CPD-8803

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-beta-cubebene

> <Canonical_Smiles>
CC(C)C1CCC(C)C23CCC(=C)C2C13

> <MMDid>
17913

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15  9  1  0
 10  2  1  0
M  END
> <Synonyms>
beta-ylangene
beta-copaene

> <Source_Id>
CPD-8802
CPD-8740

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
beta-ylangene

> <Canonical_Smiles>
CC(C)C1CCC2(C)C3CCC(=C)C2C13

> <MMDid>
17914

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15  2  1  0
 15  9  1  0
 10  2  1  0
M  END
> <Synonyms>
alpha-ylangene
alpha-copaene

> <Source_Id>
CPD-8801
CPD-8234

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha-ylangene

> <Canonical_Smiles>
CC(C)C1CCC2(C)C3CC=C(C)C2C13

> <MMDid>
17915

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  3  1  0
  3 15  1  0
M  END
> <Synonyms>
(-)-beta-elemene

> <Source_Id>
CPD-8800

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-beta-elemene

> <Canonical_Smiles>
CC(C)C1CCC(C)(C=C)C(C1)C(=C)C

> <MMDid>
17916

> <Molecular_Formula>
C15H26

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.20345

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
M  END
> <Synonyms>
(+)-alpha-bulgarene
(+)-alpha-muurolene
(+)-alpha-amorphene
(+)-alpha-cadinene

> <Source_Id>
CPD-8799
CPD-8798
CPD-8797
CPD-8788

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-alpha-bulgarene

> <Canonical_Smiles>
CC(C)C1CC=C(C)C2CCC(=CC12)C

> <MMDid>
17917

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15  3  1  0
M  END
> <Synonyms>
(+)-beta-bulgarene
(+)-beta-muurolene
(+)-beta-amorphene
(+)-beta-cadinene

> <Source_Id>
CPD-8796
CPD-8795
CPD-8794
CPD-8789

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-beta-bulgarene

> <Canonical_Smiles>
CC(C)C1CC=C(C)C2CC=C(C)CC12

> <MMDid>
17918

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
M  END
> <Synonyms>
(+)-delta-amorphene
(+)-delta-cadinene

> <Source_Id>
CPD-8793
CPD-1722

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-delta-amorphene

> <Canonical_Smiles>
CC(C)C1CCC(=C2CCC(=CC12)C)C

> <MMDid>
17919

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
M  END
> <Synonyms>
(+)-gamma-bulgarene
(+)-gamma-muurolene
(+)-gamma-amorphene
(+)-gamma-cadinene

> <Source_Id>
CPD-8792
CPD-8791
CPD-8790
CPD-8787

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-gamma-bulgarene

> <Canonical_Smiles>
CC(C)C1CCC(=C)C2CCC(=CC12)C

> <MMDid>
17920

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
  8  2  1  0
M  END
> <Synonyms>
alpha-selinene

> <Source_Id>
CPD-8786

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-selinene

> <Canonical_Smiles>
CC(=C)C1CCC2(C)CCC=C(C)C2C1

> <MMDid>
17921

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
beta-cedrene

> <Source_Id>
CPD-8777

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-cedrene

> <Canonical_Smiles>
CC1CCC2C(C)(C)C3CC12CCC3=C

> <MMDid>
17922

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9  3  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
alpha-cedrene

> <Source_Id>
CPD-8776

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-cedrene

> <Canonical_Smiles>
CC1CCC2C(C)(C)C3CC12CC=C3C

> <MMDid>
17923

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
M  END
> <Synonyms>
(+)-beta-phellandrene
(-)-beta-phellandrene

> <Source_Id>
CPD-8769
CPD-8768

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-beta-phellandrene

> <Canonical_Smiles>
CC(C)C1CCC(=C)C=C1

> <MMDid>
17924

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
(E,E)-alpha-farnesene

> <Source_Id>
CPD-8764

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E,E)-alpha-farnesene

> <Canonical_Smiles>
CC(=CCCC(=CCC=C(C)C=C)C)C

> <MMDid>
17925

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  4 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
 14 11  1  0
M  END
> <Synonyms>
cyclosativene

> <Source_Id>
CPD-8763

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclosativene

> <Canonical_Smiles>
CC(C)C1CCC2(C)C3CC4C(C13)C24C

> <MMDid>
17926

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  5  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  4 15  1  0
M  END
> <Synonyms>
alpha-longipinene

> <Source_Id>
CPD-8762

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-longipinene

> <Canonical_Smiles>
CC1=CCC2C3C1C2(C)CCCC3(C)C

> <MMDid>
17927

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
  7  2  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
M  END
> <Synonyms>
longiborneol

> <Source_Id>
CPD-8761

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
longiborneol

> <Canonical_Smiles>
CC1(C)CCCC2(C)C3CCC2(C)C(O)C13

> <MMDid>
17928

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
  8  2  1  0
M  END
> <Synonyms>
delta-selinene

> <Source_Id>
CPD-8758

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-selinene

> <Canonical_Smiles>
CC(C)C1=CC2=C(C)CCCC2(C)CC1

> <MMDid>
17929

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  2  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  2  3
  2 15  1  0
M  END
> <Synonyms>
beta-gurjunene

> <Source_Id>
CPD-8753

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-gurjunene

> <Canonical_Smiles>
CC1CCC=C2CCC3C(C3(C)C)C12C

> <MMDid>
17930

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  4 15  1  0
M  END
> <Synonyms>
beta-longipinene

> <Source_Id>
CPD-8752

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-longipinene

> <Canonical_Smiles>
CC1(C)CCCC2(C)C3CCC(=C)C2C13

> <MMDid>
17931

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  5  1  0
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
longicyclene

> <Source_Id>
CPD-8751

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
longicyclene

> <Canonical_Smiles>
CC1(C)CCCC2(C)C3CC4C(C13)C24C

> <MMDid>
17932

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  3  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
guaia-6,9-diene

> <Source_Id>
CPD-8750

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
guaia-6,9-diene

> <Canonical_Smiles>
CC(C)C1=CC2C(C)CCC2C(=CC1)C

> <MMDid>
17933

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
alpha-guaiene

> <Source_Id>
CPD-8749

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-guaiene

> <Canonical_Smiles>
CC1CCC(CC2=C1CCC2C)C(=C)C

> <MMDid>
17934

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  6  1  0
M  END
> <Synonyms>
seli-3,7(11)-diene

> <Source_Id>
CPD-8748

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
seli-3,7(11)-diene

> <Canonical_Smiles>
CC(=C1CCC2(C)CCC=C(C)C2C1)C

> <MMDid>
17935

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  2  3
M  END
> <Synonyms>
(Z,E)-germacrene B

> <Source_Id>
CPD-8747

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z,E)-germacrene B

> <Canonical_Smiles>
CC(=C1CCC(=CCCC=C(C)C1)C)C

> <MMDid>
17936

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
germacrene D

> <Source_Id>
CPD-8746

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
germacrene D

> <Canonical_Smiles>
CC(C)C1CCC(=CCCC(=C)C=C1)C

> <MMDid>
17937

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
germacrene C

> <Source_Id>
CPD-8745

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
germacrene C

> <Canonical_Smiles>
CC(C)C1=CC=C(C)CCC=C(C)CC1

> <MMDid>
17938

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
(E,E)-germacrene B

> <Source_Id>
CPD-8744

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E,E)-germacrene B

> <Canonical_Smiles>
CC(=C1CCC(=CCCC(=CC1)C)C)C

> <MMDid>
17939

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
germacrene A

> <Source_Id>
CPD-8743

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
germacrene A

> <Canonical_Smiles>
CC(=C)C1CCC(=CCCC(=CC1)C)C

> <MMDid>
17940

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15  3  1  0
 11  3  1  0
M  END
> <Synonyms>
alpha-cubebene

> <Source_Id>
CPD-8739

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-cubebene

> <Canonical_Smiles>
CC(C)C1CCC(C)C23CC=C(C)C2C13

> <MMDid>
17941

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  5  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
gamma-bisabolene

> <Source_Id>
CPD-8737

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-bisabolene

> <Canonical_Smiles>
CC(=CCCC(=C1CCC(=CC1)C)C)C

> <MMDid>
17942

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
(E)-alpha-bisabolene

> <Source_Id>
CPD-8738

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-alpha-bisabolene

> <Canonical_Smiles>
CC(=CCC=C(C)C1CCC(=CC1)C)C

> <MMDid>
17943

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  2  3
M  END
> <Synonyms>
gamma-himachalene

> <Source_Id>
CPD-8734

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-himachalene

> <Canonical_Smiles>
CC1=CC2C(CC1)C(=CCCC2(C)C)C

> <MMDid>
17944

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
beta-himachalene

> <Source_Id>
CPD-8733

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-himachalene

> <Canonical_Smiles>
CC1=CC2C(=C(C)CCCC2(C)C)CC1

> <MMDid>
17945

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
alpha-himachalene

> <Source_Id>
CPD-8732

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-himachalene

> <Canonical_Smiles>
CC1=CC2C(CC1)C(=C)CCCC2(C)C

> <MMDid>
17946

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
gamma-humulene

> <Source_Id>
CPD-8730

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-humulene

> <Canonical_Smiles>
CC1=CCCC(=C)C=CC(C)(C)CCC1

> <MMDid>
17947

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
M  END
> <Synonyms>
beta-sesquiphellandrene

> <Source_Id>
CPD-8247

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-sesquiphellandrene

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC(=C)C=C1

> <MMDid>
17948

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
(-)-beta-bisabolene

> <Source_Id>
CPD-8246

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-beta-bisabolene

> <Canonical_Smiles>
CC(=CCCC(=C)C1CCC(=CC1)C)C

> <MMDid>
17949

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  2  3
M  END
> <Synonyms>
alpha-chamigrene

> <Source_Id>
CPD-8245

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-chamigrene

> <Canonical_Smiles>
CC1=CCC2(CC1)C(=CCCC2(C)C)C

> <MMDid>
17950

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  2  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
M  END
> <Synonyms>
(-)-cuparene

> <Source_Id>
CPD-8244

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-cuparene

> <Canonical_Smiles>
Cc1ccc(cc1)C2(C)CCCC2(C)C

> <MMDid>
17951

> <Molecular_Formula>
C15H22

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.17215

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
M  END
> <Synonyms>
alpha-cuprenene

> <Source_Id>
CPD-8243

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-cuprenene

> <Canonical_Smiles>
CC1=CC=C(CC1)C2(C)CCCC2(C)C

> <MMDid>
17952

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15  9  1  0
M  END
> <Synonyms>
alpha-zingiberene

> <Source_Id>
CPD-8242

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-zingiberene

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CC=C(C)C=C1

> <MMDid>
17953

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
(+)-beta-chamigrene

> <Source_Id>
CPD-8241

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-beta-chamigrene

> <Canonical_Smiles>
CC1=CCC2(CC1)C(=C)CCCC2(C)C

> <MMDid>
17954

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
M  END
> <Synonyms>
beta-acoradiene

> <Source_Id>
CPD-8240

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-acoradiene

> <Canonical_Smiles>
CC1CCC(C(=C)C)C12CCC(=CC2)C

> <MMDid>
17955

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
(E)-beta-farnesene

> <Source_Id>
CPD-8239

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-beta-farnesene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=C)C=C)C)C

> <MMDid>
17956

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 13  2  1  0
 13 15  1  0
M  END
> <Synonyms>
(+)-beta-barbatene

> <Source_Id>
CPD-8238

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-beta-barbatene

> <Canonical_Smiles>
CC12CCC(=C)C(C1)C3(C)CCCC23C

> <MMDid>
17957

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
  8 15  1  0
M  END
> <Synonyms>
isobazzanene

> <Source_Id>
CPD-8237

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isobazzanene

> <Canonical_Smiles>
CC1=CCC(C)(CC1)C2=CCCC2(C)C

> <MMDid>
17958

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  7  2  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
  5 15  1  0
M  END
> <Synonyms>
(+)-thujopsene

> <Source_Id>
CPD-8236

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-thujopsene

> <Canonical_Smiles>
CC1=CCC2(C)CCCC(C)(C)C23CC13

> <MMDid>
17959

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9  3  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 10 14  1  0
 10  2  1  0
  3 15  1  0
M  END
> <Synonyms>
(+)-alpha-barbatene

> <Source_Id>
CPD-8235

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-alpha-barbatene

> <Canonical_Smiles>
CC1=CCC2(C)CC1C3(C)CCCC23C

> <MMDid>
17960

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
alpha-humulene

> <Source_Id>
CPD-8233

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-humulene

> <Canonical_Smiles>
CC1=CCC(C)(C)C=CCC(=CCC1)C

> <MMDid>
17961

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13  2  1  0
  2 14  1  0
 14 15  2  0
M  END
> <Synonyms>
beta-elemene

> <Source_Id>
CPD-8232

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-elemene

> <Canonical_Smiles>
CC(=C)C1CCC(C)(C=C)C(C1)C(=C)C

> <MMDid>
17962

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13  8  1  0
  9 14  1  0
 14 15  1  0
 15  2  1  0
M  END
> <Synonyms>
(E)-beta-caryophyllene

> <Source_Id>
CPD-8230

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-beta-caryophyllene

> <Canonical_Smiles>
CC1=CCCC(=C)C2CC(C)(C)C2CC1

> <MMDid>
17963

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
M  END
> <Synonyms>
amorpha-4,11-diene

> <Source_Id>
CPD-7554

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amorpha-4,11-diene

> <Canonical_Smiles>
CC1CCC(C2C=C(C)CCC12)C(=C)C

> <MMDid>
17964

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  1  0
M  END
> <Synonyms>
valencene

> <Source_Id>
CPD-7989

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
valencene

> <Canonical_Smiles>
CC1CCC=C2CCC(CC12C)C(=C)C

> <MMDid>
17965

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  1  0
M  END
> <Synonyms>
aristolochene
5-epi-aristolochene

> <Source_Id>
ARISTOLOCHENE
CPD-4664

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
aristolochene

> <Canonical_Smiles>
CC1CCCC2=CCC(CC12C)C(=C)C

> <MMDid>
17966

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
M  END
> <Synonyms>
artemisinic alcohol

> <Source_Id>
CPD-7556

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
artemisinic alcohol

> <Canonical_Smiles>
CC1CCC(C2C=C(C)CCC12)C(=C)CO

> <MMDid>
17967

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13  7  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20  7  1  0
M  END
> <Synonyms>
artemisinin
artemisinin

> <Source_Id>
CPD-7561
CPD-7086

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
artemisinin

> <Canonical_Smiles>
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4

> <MMDid>
17968

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15  9  1  0
M  END
> <Synonyms>
(E)-alpha-bergamotene

> <Source_Id>
CPD-8849

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-alpha-bergamotene

> <Canonical_Smiles>
CC(=CCCC1(C)C2CC=C(C)C1C2)C

> <MMDid>
17969

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 11  9  1  0
M  END
> <Synonyms>
sesquisabinene

> <Source_Id>
CPD-8850

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sesquisabinene

> <Canonical_Smiles>
CC(CCC=C(C)C)C12CCC(=C)C1C2

> <MMDid>
17970

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
  8  2  1  0
M  END
> <Synonyms>
sibirene

> <Source_Id>
CPD-8731

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sibirene

> <Canonical_Smiles>
CC(C)C1=CC2C(=C)CCCC2(C)CC1

> <MMDid>
17971

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14  6  1  0
  6 16  1  0
 16 17  1  0
 17  4  1  0
M  END
> <Synonyms>
15-hydroxysolavetivone

> <Source_Id>
CPD-4741

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15-hydroxysolavetivone

> <Canonical_Smiles>
CC1CC(=O)C=C(CO)C12CCC(C2)C(=C)C

> <MMDid>
17972

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14  6  1  0
  6 16  1  0
 16 17  1  0
 17  4  1  0
M  END
> <Synonyms>
2-dehydrolubimin

> <Source_Id>
CPD-4742

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-dehydrolubimin

> <Canonical_Smiles>
CC1CC(=O)CC(C=O)C12CCC(C2)C(=C)C

> <MMDid>
17973

> <Molecular_Formula>
C15H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.16198

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14  6  1  0
  6 16  1  0
 16 17  1  0
 17  4  1  0
M  END
> <Synonyms>
lubimin

> <Source_Id>
CPD-4743

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lubimin

> <Canonical_Smiles>
CC1CC(O)CC(C=O)C12CCC(C2)C(=C)C

> <MMDid>
17974

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  6 17  1  0
 17 18  1  0
 18  4  1  0
M  END
> <Synonyms>
3-hydroxylubimin

> <Source_Id>
CPD-4744

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxylubimin

> <Canonical_Smiles>
CC1C(O)C(O)CC(C=O)C12CCC(C2)C(=C)C

> <MMDid>
17975

> <Molecular_Formula>
C15H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.172545

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  7  1  0
M  END
> <Synonyms>
rishitin

> <Source_Id>
CPD-4745

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rishitin

> <Canonical_Smiles>
CC1C(O)C(O)CC2=C1CC(CC2)C(=C)C

> <MMDid>
17976

> <Molecular_Formula>
C14H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.16198

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  6 17  1  0
 17 18  1  0
 18  4  1  0
M  END
> <Synonyms>
3-hydroxy-15-dihydrolubimin

> <Source_Id>
CPD-4746

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-15-dihydrolubimin

> <Canonical_Smiles>
CC1C(O)C(O)CC(CO)C12CCC(C2)C(=C)C

> <MMDid>
17977

> <Molecular_Formula>
C15H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.188195

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
  2 18  1  0
M  END
> <Synonyms>
abscisic aldehyde

> <Source_Id>
CPD-692

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
abscisic aldehyde

> <Canonical_Smiles>
CC(=CC=O)C=CC1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
17978

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 11  1  0
M  END
> <Synonyms>
dihydroartemisinic acid hydroperoxide

> <Source_Id>
CPD-7560

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydroartemisinic acid hydroperoxide

> <Canonical_Smiles>
CC(C1CCC(C)C2CCC(C)(OO)C=C12)C(=O)O

> <MMDid>
17979

> <Molecular_Formula>
C15H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.16746

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  2  3
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16  3  1  0
M  END
> <Synonyms>
solavetivone

> <Source_Id>
CPD-4721

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
solavetivone

> <Canonical_Smiles>
CC1CC(=O)C=C(C)C12CCC(C2)C(=C)C

> <MMDid>
17980

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  2  3
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  3  1  0
M  END
> <Synonyms>
vetispiradiene

> <Source_Id>
CPD-4703

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vetispiradiene

> <Canonical_Smiles>
CC1CCC=C(C)C12CCC(C2)C(=C)C

> <MMDid>
17981

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  2  1  0
M  END
> <Synonyms>
capsidiol

> <Source_Id>
CPD-4661

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
capsidiol

> <Canonical_Smiles>
CC1C(O)CC(O)C2=CCC(CC12C)C(=C)C

> <MMDid>
17982

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
M  END
> <Synonyms>
1-deoxy-capsidiol

> <Source_Id>
CPD-4662

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-deoxy-capsidiol

> <Canonical_Smiles>
CC1C(O)CCC2=CCC(CC12C)C(=C)C

> <MMDid>
17983

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
M  END
> <Synonyms>
3-deoxy-capsidiol

> <Source_Id>
CPD-4663

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-deoxy-capsidiol

> <Canonical_Smiles>
CC1CCC(O)C2=CCC(CC12C)C(=C)C

> <MMDid>
17984

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  2 41  1  0
M  END
> <Synonyms>
4-ketotorulene

> <Source_Id>
CPD-7952

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-ketotorulene

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C)C)C)C

> <MMDid>
17985

> <Molecular_Formula>
C40H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.401815

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
  2 42  1  0
M  END
> <Synonyms>
3-hydroxy-4-ketotorulene

> <Source_Id>
CPD-7951

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-4-ketotorulene

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C)C)C)C

> <MMDid>
17986

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 32  2  3
  2 42  1  0
M  END
> <Synonyms>
3'-hydroxyechinenone

> <Source_Id>
CPD-7861

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-hydroxyechinenone

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)CC(O)CC2(C)C

> <MMDid>
17987

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 33  2  3
  2 42  1  0
M  END
> <Synonyms>
3-hydroxyechinenone

> <Source_Id>
CPD-7860

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxyechinenone

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
17988

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 33  2  3
  2 44  1  0
M  END
> <Synonyms>
3R,3'S-astaxanthin
3R,3'R-astaxanthin
3S,3'S-astaxanthin

> <Source_Id>
CPD-7958
CPD-7957
CPD-7847

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3R,3'S-astaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)C(O)CC2(C)C

> <MMDid>
17989

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 33  2  3
  2 43  1  0
M  END
> <Synonyms>
adonixanthin

> <Source_Id>
CPD-7852

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adonixanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CC(O)CC2(C)C

> <MMDid>
17990

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 32  2  3
  2 41  1  0
M  END
> <Synonyms>
echinenone

> <Source_Id>
CPD-7850

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
echinenone

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
17991

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 32  2  3
  2 42  1  0
M  END
> <Synonyms>
canthaxanthin

> <Source_Id>
CPD-7851

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
canthaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C

> <MMDid>
17992

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 33  2  3
  2 43  1  0
M  END
> <Synonyms>
adonirubin

> <Source_Id>
CPD-7849

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adonirubin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C

> <MMDid>
17993

> <Molecular_Formula>
C40H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.391645

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
M  END
> <Synonyms>
5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one

> <Source_Id>
CPD-7203

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-epoxy-3-hydroxy-9-apo-beta-caroten-9-one

> <Canonical_Smiles>
CC(=O)C=CC12OC1(C)CC(O)CC2(C)C

> <MMDid>
17994

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  2  3
M  END
> <Synonyms>
3-hydroxy-9-apo-delta-caroten-9-one

> <Source_Id>
CPD-7199

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-9-apo-delta-caroten-9-one

> <Canonical_Smiles>
CC(=O)C=CC1C(=CC(O)CC1(C)C)C

> <MMDid>
17995

> <Molecular_Formula>
C13H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.14633

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
M  END
> <Synonyms>
3-hydroxy-9-apo-beta-caroten-9-one

> <Source_Id>
CPD-7200

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-9-apo-beta-caroten-9-one

> <Canonical_Smiles>
CC(=O)C=CC1=C(C)CC(O)CC1(C)C

> <MMDid>
17996

> <Molecular_Formula>
C13H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.14633

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  1  0
  4 12  2  3
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
grasshopper ketone

> <Source_Id>
CPD-7201

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
grasshopper ketone

> <Canonical_Smiles>
CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O

> <MMDid>
17997

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
  2 30  1  0
M  END
> <Synonyms>
5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al

> <Source_Id>
CPD-7197

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)C=CC=O

> <MMDid>
17998

> <Molecular_Formula>
C27H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.266445

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  2  3
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
  2 30  1  0
M  END
> <Synonyms>
3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al

> <Source_Id>
CPD-7198

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O)C=CC=O

> <MMDid>
17999

> <Molecular_Formula>
C27H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.266445

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
M  END
> <Synonyms>
safranal

> <Source_Id>
CPD-8669

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
safranal

> <Canonical_Smiles>
CC1=C(C=O)C(C)(C)CC=C1

> <MMDid>
18000

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
M  END
> <Synonyms>
beta-ionone

> <Source_Id>
CPD-7204

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-ionone

> <Canonical_Smiles>
CC(=O)C=CC1=C(C)CCCC1(C)C

> <MMDid>
18001

> <Molecular_Formula>
C13H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.151415

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  0
M  END
> <Synonyms>
beta-apo-8'-carotenal

> <Source_Id>
CPD-7206

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-apo-8'-carotenal

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)C=O

> <MMDid>
18002

> <Molecular_Formula>
C30H40O

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.307915

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  3  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
  2 18  1  0
M  END
> <Synonyms>
xanthoxin

> <Source_Id>
CPD1F-92

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthoxin

> <Canonical_Smiles>
CC(=CC=O)C=CC12OC1(C)CC(=O)CC2(C)C

> <MMDid>
18003

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9  2  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
M  END
> <Synonyms>
picrocrocin

> <Source_Id>
CPD-8668

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
picrocrocin

> <Canonical_Smiles>
CC1=C(C=O)C(C)(C)CC(C1)OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18004

> <Molecular_Formula>
C16H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.167855

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10 12  1  0
M  END
> <Synonyms>
hydroxy-beta-cyclocitral

> <Source_Id>
CPD-8661

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxy-beta-cyclocitral

> <Canonical_Smiles>
CC1=C(C=O)C(C)(C)CC(O)C1

> <MMDid>
18005

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  2  3
 12 13  1  0
  2 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
beta-zeacarotene

> <Source_Id>
CPD-7419

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-zeacarotene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)C)C)C

> <MMDid>
18006

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
neurosporene
proneurosporene

> <Source_Id>
NEUROSPORENE
CPD-7524

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
neurosporene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
18007

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
trans-lycopene
7,9-di-cis-lycopene
prolycopene

> <Source_Id>
CPD1F-114
CPD-7519
CPD-7496

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-lycopene

> <Canonical_Smiles>
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
18008

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
 13 14  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
M  END
> <Synonyms>
epsilon,psi-carotene-3-ol

> <Source_Id>
CPD-7413

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon,psi-carotene-3-ol

> <Canonical_Smiles>
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CC(O)CC1(C)C)C)C)C)C)C

> <MMDid>
18009

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
9,9'-di-cis-zeta-carotene
9,15,9'-cis-zeta-carotene
zeta-carotene

> <Source_Id>
CPD-7526
CPD-7535
CPD1F-98

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
9,9'-di-cis-zeta-carotene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
18010

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
phytofluene

> <Source_Id>
CPD-7408

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phytofluene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
18011

> <Molecular_Formula>
C40H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.48515

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  5  1  0
 12 13  1  0
  2 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 32  1  0
 38 40  1  0
M  END
> <Synonyms>
epsilon-carotene

> <Source_Id>
CPD-7414

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-carotene

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CCCC1(C)C)C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C

> <MMDid>
18012

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  2 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
alpha-zeacarotene

> <Source_Id>
CPD-7422

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-zeacarotene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CCCC1(C)C)C)C)C)C)C

> <MMDid>
18013

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13  5  1  0
 13 15  1  0
  2 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 34  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 34  1  0
M  END
> <Synonyms>
9'-cis-neoxanthin
trans-neoxanthin

> <Source_Id>
CPD-7424
CPD1F-135

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
9'-cis-neoxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O)C=CC=C(C)C=CC23OC2(C)CC(O)CC3(C)C

> <MMDid>
18014

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 33  1  0
 41 43  1  0
 41 33  1  0
  2 44  1  0
M  END
> <Synonyms>
9-cis-violaxanthin
violaxanthin

> <Source_Id>
CPD-7196
CPD1F-133

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
9-cis-violaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)C=CC=C(C)C=CC34OC3(C)CC(O)CC4(C)C

> <MMDid>
18015

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 33  2  3
M  END
> <Synonyms>
beta-cryptoxanthin

> <Source_Id>
CPD-7409

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-cryptoxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
18016

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 32  1  0
  2 41  1  0
M  END
> <Synonyms>
zeinoxanthin

> <Source_Id>
CPD-5661

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
zeinoxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C

> <MMDid>
18017

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 32  1  0
 39 41  1  0
M  END
> <Synonyms>
alpha-cryptoxanthin

> <Source_Id>
CPD-7421

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-cryptoxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2C(=CC(O)CC2(C)C)C

> <MMDid>
18018

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  5  1  0
 13  5  1  0
  2 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 36 44  1  0
M  END
> <Synonyms>
capsanthin-5,6-epoxide

> <Source_Id>
CPD-7410

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
capsanthin-5,6-epoxide

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)C=CC=C(C)C=CC(=O)C3(C)CC(O)CC3(C)C

> <MMDid>
18019

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
 13 14  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 33  1  0
 39 41  1  0
M  END
> <Synonyms>
epsilon,epsilon-carotene-3-diol

> <Source_Id>
CPD-7415

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon,epsilon-carotene-3-diol

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CC(O)CC1(C)C)C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C

> <MMDid>
18020

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 18  1  0
M  END
> <Synonyms>
C25-allenic-apo-aldehyde

> <Source_Id>
CPD1F-4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
C25-allenic-apo-aldehyde

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O)CO

> <MMDid>
18021

> <Molecular_Formula>
C25H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.266445

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
 13 14  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 33  1  0
 40 42  1  0
M  END
> <Synonyms>
lactucaxanthin

> <Source_Id>
CPD-7416

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lactucaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CC(O)CC1(C)C)C)C=CC=C(C)C=CC2C(=CC(O)CC2(C)C)C

> <MMDid>
18022

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
M  END
> <Synonyms>
hydroxy-beta-zeacarotene

> <Source_Id>
CPD-7420

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxy-beta-zeacarotene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C)C)C)C

> <MMDid>
18023

> <Molecular_Formula>
C40H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.448765

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
  2 40  1  0
M  END
> <Synonyms>
torulene

> <Source_Id>
CPD-7953

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
torulene

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)C)C)C

> <MMDid>
18024

> <Molecular_Formula>
C40H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.42255

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 38 31  2  3
  2 40  1  0
M  END
> <Synonyms>
3,4,3',4'-tetradehydro-beta,beta-carotene

> <Source_Id>
CPD-7856

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,3',4'-tetradehydro-beta,beta-carotene

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)C=CC=C(C)C=CC2=C(C)C=CCC2(C)C

> <MMDid>
18025

> <Molecular_Formula>
C40H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.4069

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 32  2  3
  2 42  1  0
M  END
> <Synonyms>
3,4,3',4'-tetradehydroisozeaxanthin

> <Source_Id>
CPD-7854

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,3',4'-tetradehydroisozeaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=CCC1(C)C)O)C=CC=C(C)C=CC2=C(C)C(=CCC2(C)C)O

> <MMDid>
18026

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 32  2  3
  2 42  1  0
M  END
> <Synonyms>
isozeaxanthin

> <Source_Id>
CPD-7853

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isozeaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(O)CCC2(C)C

> <MMDid>
18027

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
M  END
> <Synonyms>
delta-cuprenene

> <Source_Id>
CPD-8248

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-cuprenene

> <Canonical_Smiles>
CC1(C)CCCC1(C)C2CCC(=C)C=C2

> <MMDid>
18028

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 62 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  1  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 23  1  0
 25 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 23 36  1  0
 15 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 11  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 47  1  0
 46 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 56  1  0
 11 62  1  0
M  END
> <Synonyms>
taxol

> <Source_Id>
CPD-8718

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taxol

> <Canonical_Smiles>
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(=O)C)C2C(OC(=O)c4ccccc4)C5(O)CC(OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
18029

> <Molecular_Formula>
C47H51NO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.330959

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
 24 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 23  2  3
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 38 40  2  3
 40 33  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 42  1  0
M  END
> <Synonyms>
pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside

> <Source_Id>
CPD-7148

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=Cc4c(OC5OC(CO)C(O)C(O)C5O)cc(O)cc4O=C3c6ccc(O)cc6)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18030

> <Molecular_Formula>
C33H41O19

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.22421

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
 24 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 23  2  3
 34 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 39 41  2  3
 41 33  1  0
M  END
> <Synonyms>
pelargonidin-3-O-rutinoside

> <Source_Id>
CPD-7144

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin-3-O-rutinoside

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18031

> <Molecular_Formula>
C27H31O14

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.171385

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 15  1  0
 14 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 13  2  3
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 29 31  2  3
 31 24  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 33  1  0
M  END
> <Synonyms>
cyanidin-3,5-diglucoside

> <Source_Id>
CPD-7138

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin-3,5-diglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3O=C2c5ccc(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18032

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.161215

$$$$

  SciTegic01210910592D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 26  1  0
 25 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 24  2  3
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 35  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 44  1  0
M  END
> <Synonyms>
shisonin

> <Source_Id>
CPD-7714

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
shisonin

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)cc3O=C(C(=Cc23)OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c6ccc(O)c(O)c6)C(O)C(O)C1O

> <MMDid>
18033

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210910592D

 60 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 26  1  0
 25 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 24  2  3
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 35  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 44  1  0
 46 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <Synonyms>
malonylshisonin

> <Source_Id>
CPD-7708

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
malonylshisonin

> <Canonical_Smiles>
OC1C(O)C(COC(=O)C=Cc2ccc(O)cc2)OC(OC3=Cc4c(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc(O)cc4O=C3c6ccc(O)c(O)c6)C1O

> <MMDid>
18034

> <Molecular_Formula>
C39H39O21

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.19839

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  3
 34 27  1  0
 26 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 25  2  3
 37 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 36  1  0
M  END
> <Synonyms>
cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside)

> <Source_Id>
CPD-7700

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin 3-O-(3'',6''-O-dimalonyl-beta-glucopyranoside)

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)c(O)c4)C(O)C1OC(=O)CC(=O)O

> <MMDid>
18035

> <Molecular_Formula>
C27H25O17

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.10918

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  3
 32 25  1  0
 24 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 23  2  3
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 34  1  0
M  END
> <Synonyms>
cyanidin 3-rutinoside

> <Source_Id>
CPD-7143

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin 3-rutinoside

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18036

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210910592D

 55 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 15  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 24  1  0
 31 33  1  0
 33 34  1  0
 14 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 13  2  3
 37 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43 36  1  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 45  1  0
M  END
> <Synonyms>
delphinidin 3,5,3'-triglucoside

> <Source_Id>
CPD-7966

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin 3,5,3'-triglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3O=C2c5cc(O)c(O)c(OC6OC(CO)C(O)C(O)C6O)c5)C(O)C(O)C1O

> <MMDid>
18037

> <Molecular_Formula>
C33H41O22

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.208955

$$$$

  SciTegic01210910592D

 67 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 30  1  0
 28 41  1  0
 41 42  2  3
 42 43  1  0
 43 26  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 45 47  2  3
 47 25  1  0
 41 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  3
 55 48  1  0
 50 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 57  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Synonyms>
delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside

> <Source_Id>
CPD-7963

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc(O)cc3O=C2c6cc(O)c(O)c(OC7OC(CO)C(O)C(O)C7O)c6)C(O)C(O)C1O

> <MMDid>
18038

> <Molecular_Formula>
C42H47O25

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
951.24065

$$$$

  SciTegic01210910592D

 56 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 26  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 33 35  2  3
 35 25  1  0
 29 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  3
 44 36  1  0
 28 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 46  1  0
M  END
> <Synonyms>
delphinidin 3-O-glucosyl-5-O-caffeoylglucoside

> <Source_Id>
CPD-7960

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin 3-O-glucosyl-5-O-caffeoylglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc(O)cc3O=C2c6cc(O)c(O)c(O)c6)C(O)C(O)C1O

> <MMDid>
18039

> <Molecular_Formula>
C36H37O20

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.187825

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
 10  1  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  3
 34 26  1  0
 25 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 24  2  3
 37 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 36  1  0
M  END
> <Synonyms>
delphinidin 3-O-sophoroside

> <Source_Id>
CPD-7844

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin 3-O-sophoroside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC3=Cc4c(O)cc(O)cc4O=C3c5cc(O)c(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18040

> <Molecular_Formula>
C27H31O17

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.15613

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
 10  1  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 26  1  0
 25 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 24  2  3
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 34  1  0
M  END
> <Synonyms>
pelargonidin 3-O-sophoroside

> <Source_Id>
CPD-7843

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin 3-O-sophoroside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
18041

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
 10  1  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 26  1  0
 25 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 24  2  3
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
M  END
> <Synonyms>
cyanidin 3-O-sophoroside

> <Source_Id>
CPD-7842

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin 3-O-sophoroside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18042

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.161215

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 25  1  0
 24 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 23  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  2  3
 41 34  1  0
 40 42  1  0
M  CHG  1  33   1
M  END
> <Synonyms>
cyanidin 3-O-rhamnosylglucoside

> <Source_Id>
CYANIDIN-3-O-RHAMNOSYLGLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin 3-O-rhamnosylglucoside

> <Canonical_Smiles>
CC1OC(OCC2OC(Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18043

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
595.166849

$$$$

  SciTegic01210910592D

 42 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
  9 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 26  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 23  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 42  1  0
 41 22  1  0
M  END
> <Synonyms>
2,3-cis-proanthocyanidin
2,3-trans-proanthocyanidin

> <Source_Id>
CPD-1981
CPD-7631

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-cis-proanthocyanidin

> <Canonical_Smiles>
OC1Cc2c(O)cc(O)c(C3C(O)C(Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2OC1c6ccc(O)c(O)c6

> <MMDid>
18044

> <Molecular_Formula>
C30H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.14243

$$$$

  SciTegic01210910592D

 63 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16  9  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  3
 19  5  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 18  1  0
  4 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28  1  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 35  1  0
 30 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 49 51  2  3
 51 52  1  0
 51 53  1  0
 53 54  2  3
 54 47  1  0
 46 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 44  1  0
 58 59  2  3
 59 60  1  0
 59 61  1  0
 61 62  2  3
 62 63  1  0
 62 43  1  0
M  END
> <Synonyms>
2,3-cis-oligoproanthocyanidin
2,3-cis/trans-proanthocyanidin

> <Source_Id>
CPD-7633
CPD-7632

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-cis-oligoproanthocyanidin

> <Canonical_Smiles>
OC1Cc2c(O)cc(O)c(C3C(O)C(Oc4c3c(O)cc(O)c4C5C(O)C(Oc6cc(O)cc(O)c56)c7ccc(O)c(O)c7)c8ccc(O)c(O)c8)c2OC1c9ccc(O)c(O)c9

> <MMDid>
18045

> <Molecular_Formula>
C45H38O18

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.20582

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
  4 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20  1  1  0
M  END
> <Synonyms>
2,3-cis-epicatechin
2,3-trans-catechin

> <Source_Id>
CPD-7630
CPD-1961

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,3-cis-epicatechin

> <Canonical_Smiles>
OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3

> <MMDid>
18046

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  9  1  0
 15 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
M  END
> <Synonyms>
6-prenylnaringenin

> <Source_Id>
CPD-7135

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-prenylnaringenin

> <Canonical_Smiles>
CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C

> <MMDid>
18047

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 10  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  7  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  3
 25 26  1  0
 25  6  1  0
M  END
> <Synonyms>
isoxanthohumol

> <Source_Id>
CPD-7134

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoxanthohumol

> <Canonical_Smiles>
COc1cc(O)c(CC=C(C)C)c2OC(CC(=O)c12)c3ccc(O)cc3

> <MMDid>
18048

> <Molecular_Formula>
C21H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.146725

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 10  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  7  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24  6  1  0
M  END
> <Synonyms>
8-prenylnaringenin

> <Source_Id>
CPD-7133

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-prenylnaringenin

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)cc3)C

> <MMDid>
18049

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 22 24  1  0
 17 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 25  1  0
M  END
> <Synonyms>
7-O-beta-D-glucosyl-5,7,3',4'-tetrahydroxyflavone

> <Source_Id>
LUTEOLIN-7-O-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-beta-D-glucosyl-5,7,3',4'-tetrahydroxyflavone

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)C(O)C(O)C1O

> <MMDid>
18050

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 22 24  1  0
 17 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
prunin

> <Source_Id>
NARINGENIN-7-O-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
prunin

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)CC(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O

> <MMDid>
18051

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  5 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 23  1  0
 33 27  1  0
 31 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 35  1  0
M  END
> <Synonyms>
luteolin 7-O-neohesperidoside

> <Source_Id>
LUTEOLIN-7-O-NEOHESPERIDOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
luteolin 7-O-neohesperidoside

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(CO)OC2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18052

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 25  2  3
 31 32  1  0
 32 33  2  3
 33 23  1  0
 32 34  1  0
 27 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 35  1  0
M  END
> <Synonyms>
naringin

> <Source_Id>
NARINGIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
naringin

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(CO)OC2Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
18053

> <Molecular_Formula>
C27H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.17921

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  2  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18  1  1  0
M  END
> <Synonyms>
liquiritigenin
5-Deoxyflavanone

> <Source_Id>
CPD-3061
DB03601

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
liquiritigenin

> <Canonical_Smiles>
Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3O2

> <MMDid>
18054

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 13  1  0
 17 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 25  1  0
M  END
> <Synonyms>
bracteatin 6-O-glucoside

> <Source_Id>
CPD-8635

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bracteatin 6-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C(=Cc4cc(O)c(O)c(O)c4)Oc3c2)C(O)C(O)C1O

> <MMDid>
18055

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 13  1  0
 17 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  3
 32 25  1  0
M  END
> <Synonyms>
aureusidin 6-O-glucoside

> <Source_Id>
CPD-8634

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
aureusidin 6-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C(=Cc4ccc(O)c(O)c4)Oc3c2)C(O)C(O)C1O

> <MMDid>
18056

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  1  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
 20 21  1  0
M  END
> <Synonyms>
aureusidin

> <Source_Id>
CPD-2982

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
aureusidin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C(=Cc3ccc(O)c(O)c3)Oc2c1

> <MMDid>
18057

> <Molecular_Formula>
C15H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.04774

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  1  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  1  1  0
 10 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 14  1  0
M  END
> <Synonyms>
bracteatin

> <Source_Id>
CPD-3001

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bracteatin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)C(=Cc3cc(O)c(O)c(O)c3)Oc2c1

> <MMDid>
18058

> <Molecular_Formula>
C15H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.042655

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  2  3
 20 21  1  0
 21 22  2  3
 22 13  1  0
 17 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  3
 31 24  1  0
M  END
> <Synonyms>
sulfuretin 6-glucoside

> <Source_Id>
CPD-7392

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sulfuretin 6-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2ccc3C(=O)C(=Cc4ccc(O)c(O)c4)Oc3c2)C(O)C(O)C1O

> <MMDid>
18059

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11  1  1  0
  5 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
M  END
> <Synonyms>
sulfuretin

> <Source_Id>
CPD-7389

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sulfuretin

> <Canonical_Smiles>
Oc1ccc2C(=O)C(=Cc3ccc(O)c(O)c3)Oc2c1

> <MMDid>
18060

> <Molecular_Formula>
C15H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.052825

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  3
 13  4  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
  2 27  1  0
M  END
> <Synonyms>
iso-dehydrocycloxanthohumol hydrate

> <Source_Id>
CPD-7132

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
iso-dehydrocycloxanthohumol hydrate

> <Canonical_Smiles>
COc1cc2OC(C)(C)CC(O)c2c(O)c1C(=O)C=Cc3ccc(O)cc3

> <MMDid>
18061

> <Molecular_Formula>
C21H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.14164

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 14  6  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Synonyms>
alpha,beta-dihydroxanthohumol

> <Source_Id>
CPD-7131

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,beta-dihydroxanthohumol

> <Canonical_Smiles>
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2

> <MMDid>
18062

> <Molecular_Formula>
C21H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.162375

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12  6  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 10  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <Synonyms>
xanthohumol E

> <Source_Id>
CPD-7130

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthohumol E

> <Canonical_Smiles>
CC(=CCc1c(O)c2C=CC(C)(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)c1O)C

> <MMDid>
18063

> <Molecular_Formula>
C25H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.178025

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 15  7  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
M  END
> <Synonyms>
xanthohumol D

> <Source_Id>
CPD-7129

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthohumol D

> <Canonical_Smiles>
COc1cc(O)c(CC(O)C(=C)C)c(O)c1C(=O)C=Cc2ccc(O)cc2

> <MMDid>
18064

> <Molecular_Formula>
C21H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.14164

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12  4  1  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
  2 26  1  0
M  END
> <Synonyms>
xanthohumol C

> <Source_Id>
CPD-7128

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthohumol C

> <Canonical_Smiles>
COc1cc2OC(C)(C)C=Cc2c(O)c1C(=O)C=Cc3ccc(O)cc3

> <MMDid>
18065

> <Molecular_Formula>
C21H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.131075

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  3
 13  4  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
  2 27  1  0
M  END
> <Synonyms>
xanthohumol B

> <Source_Id>
CPD-7127

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthohumol B

> <Canonical_Smiles>
COc1cc2OC(C)(C)C(O)Cc2c(O)c1C(=O)C=Cc3ccc(O)cc3

> <MMDid>
18066

> <Molecular_Formula>
C21H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.14164

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 14  6  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
5'-prenylxanthohumol

> <Source_Id>
CPD-7125

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-prenylxanthohumol

> <Canonical_Smiles>
COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc2ccc(O)cc2

> <MMDid>
18067

> <Molecular_Formula>
C26H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.209325

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13  6  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <Synonyms>
3',5'-diprenylchalconaringenin

> <Source_Id>
CPD-7124

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',5'-diprenylchalconaringenin

> <Canonical_Smiles>
CC(=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)C=Cc2ccc(O)cc2)c1O)C

> <MMDid>
18068

> <Molecular_Formula>
C25H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.193675

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 11  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <Synonyms>
3'-geranylchalconaringenin

> <Source_Id>
CPD-7123

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-geranylchalconaringenin

> <Canonical_Smiles>
CC(=CCCC(=CCc1c(O)cc(O)c(C(=O)C=Cc2ccc(O)cc2)c1O)C)C

> <MMDid>
18069

> <Molecular_Formula>
C25H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.193675

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  3
 14  6  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
M  END
> <Synonyms>
4'-O-methylxanthohumol

> <Source_Id>
CPD-7122

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4'-O-methylxanthohumol

> <Canonical_Smiles>
COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(O)c1CC=C(C)C

> <MMDid>
18070

> <Molecular_Formula>
C22H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.162375

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 14  6  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Synonyms>
xanthohumol

> <Source_Id>
CPD-7119

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthohumol

> <Canonical_Smiles>
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc2ccc(O)cc2

> <MMDid>
18071

> <Molecular_Formula>
C21H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.146725

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13  6  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
M  END
> <Synonyms>
desmethylxanthohumol

> <Source_Id>
CPD-7120

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
desmethylxanthohumol

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c(C(=O)C=Cc2ccc(O)cc2)c1O)C

> <MMDid>
18072

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Synonyms>
xanthogalenol

> <Source_Id>
CPD-7121

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthogalenol

> <Canonical_Smiles>
COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(O)c1CC=C(C)C

> <MMDid>
18073

> <Molecular_Formula>
C21H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.146725

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  3
 32 25  1  0
M  END
> <Synonyms>
pentahydroxychalcone 4'-O-glucoside

> <Source_Id>
CPD-8633

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pentahydroxychalcone 4'-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)C(O)C(O)C1O

> <MMDid>
18074

> <Molecular_Formula>
C21H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.116215

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
tetrahydroxychalcone 4'-O-glucoside

> <Source_Id>
CPD-8632

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydroxychalcone 4'-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c(C(=O)C=Cc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O

> <MMDid>
18075

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
chalcone 2'-O-glucoside

> <Source_Id>
CPD-8062

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chalcone 2'-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)cc(O)c2C(=O)C=Cc3ccc(O)cc3)C(O)C(O)C1O

> <MMDid>
18076

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  1  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
M  END
> <Synonyms>
flavokawin

> <Source_Id>
CPD-7126

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
flavokawin

> <Canonical_Smiles>
COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1

> <MMDid>
18077

> <Molecular_Formula>
C17H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.099775

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  1  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
M  END
> <Synonyms>
butein

> <Source_Id>
BUTEIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
butein

> <Canonical_Smiles>
Oc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)c(O)c1

> <MMDid>
18078

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17  6  1  0
 16  9  2  3
  6 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  2  3
M  END
> <Synonyms>
(-)-bisdechlorogeodin
(+)-bisdechlorogeodin

> <Source_Id>
CPD-1907
CPD-1901

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-bisdechlorogeodin

> <Canonical_Smiles>
COC(O)C1=CC(=O)C=C(OC)C12Oc3cc(C)cc(O)c3C2=O

> <MMDid>
18079

> <Molecular_Formula>
C17H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.089605

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  1  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 12  1  0
M  END
> <Synonyms>
isoliquiritigenin

> <Source_Id>
CPD-3041

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoliquiritigenin

> <Canonical_Smiles>
Oc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1

> <MMDid>
18080

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  1  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
 20 21  1  0
M  END
> <Synonyms>
2'4'6'34-pentahydroxychalcone

> <Source_Id>
CPD-3021

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'4'6'34-pentahydroxychalcone

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c(O)c1

> <MMDid>
18081

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  9  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 21  2  3
 27 28  1  0
 28 29  2  3
 29 19  1  0
 23 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
M  END
> <Synonyms>
7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside)

> <Source_Id>
CPD-8153

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(Oc2ccc3C(=O)C=C(Oc3c2)c4ccccc4)C(O)C1O

> <MMDid>
18082

> <Molecular_Formula>
C24H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.116215

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  1  0
 12  4  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  3
 16  1  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 19  1  0
M  END
> <Synonyms>
ternatin

> <Source_Id>
CPD-7954

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ternatin

> <Canonical_Smiles>
COC1=C(Oc2c(OC)c(OC)cc(O)c2C1=O)c3ccc(O)c(OC)c3

> <MMDid>
18083

> <Molecular_Formula>
C19H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.10017

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10  3  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 22  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Synonyms>
biochanin A 7-O-beta-D-glucoside

> <Source_Id>
BIOCHANIN-A-7-O-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
biochanin A 7-O-beta-D-glucoside

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C2=O

> <MMDid>
18084

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 15  1  0
 22 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
genistin

> <Source_Id>
CPD-3421

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
genistin

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)C(O)C(O)C1O

> <MMDid>
18085

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  1  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 20  1  0
M  END
> <Synonyms>
daidzin
Daidzin

> <Source_Id>
CPD-3424
DB02115

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
daidzin

> <Canonical_Smiles>
OCC1OC(Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)C(O)C(O)C1O

> <MMDid>
18086

> <Molecular_Formula>
C21H20O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.110735

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 18 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
 27 30  1  0
 30 31  1  0
M  END
> <Synonyms>
formononetin-7-O-glucoside
ononin

> <Source_Id>
CPD-4561
ONONIN

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
formononetin-7-O-glucoside

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3C2=O

> <MMDid>
18087

> <Molecular_Formula>
C22H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.126385

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  1  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 16  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 25  1  0
M  END
> <Synonyms>
cicerin-7-O-glucoside

> <Source_Id>
CPD-4566

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cicerin-7-O-glucoside

> <Canonical_Smiles>
COc1cc2OCOc2cc1C3COc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4C3=O

> <MMDid>
18088

> <Molecular_Formula>
C23H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.12678

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12  3  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  1  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 15  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 24  1  0
M  END
> <Synonyms>
homoferreirin-7-O-glucoside

> <Source_Id>
CPD-4570

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
homoferreirin-7-O-glucoside

> <Canonical_Smiles>
COc1ccc(C2COc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C2=O)c(OC)c1

> <MMDid>
18089

> <Molecular_Formula>
C23H26O11

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.147515

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12  5  1  0
  2 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 14  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <Synonyms>
cicerin

> <Source_Id>
CPD-4565

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cicerin

> <Canonical_Smiles>
COc1cc2OCOc2cc1C3COc4cc(O)cc(O)c4C3=O

> <MMDid>
18090

> <Molecular_Formula>
C17H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.073955

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  9  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 21  1  0
 27 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  3
 37 30  1  0
M  END
> <Synonyms>
formononetin-7-O-glucoside-6''-malonate

> <Source_Id>
CPD-4562

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
formononetin-7-O-glucoside-6''-malonate

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)ccc3C2=O

> <MMDid>
18091

> <Molecular_Formula>
C25H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.12678

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 16  1  0
 22 23  1  0
 23  1  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 25  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
M  END
> <Synonyms>
cicerin-7-O-glucoside-6''-malonate

> <Source_Id>
CPD-4567

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cicerin-7-O-glucoside-6''-malonate

> <Canonical_Smiles>
COc1cc2OCOc2cc1C3COc4cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc(O)c4C3=O

> <MMDid>
18092

> <Molecular_Formula>
C26H26O15

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.127175

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12  3  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  1  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 15  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 24  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
M  END
> <Synonyms>
homoferreirin-7-O-glucoside-6''-malonate

> <Source_Id>
CPD-4571

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
homoferreirin-7-O-glucoside-6''-malonate

> <Canonical_Smiles>
COc1ccc(C2COc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc(O)c3C2=O)c(OC)c1

> <MMDid>
18093

> <Molecular_Formula>
C26H28O14

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.14791

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10  3  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 13  1  0
  1 22  1  0
M  END
> <Synonyms>
2,5,7-trihydroxy-4'-methoxyisoflavanone

> <Source_Id>
CPD-5421

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5,7-trihydroxy-4'-methoxyisoflavanone

> <Canonical_Smiles>
COc1ccc(cc1)C2C(O)Oc3cc(O)cc(O)c3C2=O

> <MMDid>
18094

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14  2  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  2  3
 24 13  1  0
M  END
> <Synonyms>
(-)-phaseollin

> <Source_Id>
CPD-4884

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-phaseollin

> <Canonical_Smiles>
CC1(C)Oc2ccc3C4COc5cc(O)ccc5C4Oc3c2C=C1

> <MMDid>
18095

> <Molecular_Formula>
C20H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.12051

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  2  3
 24  2  1  0
 24 13  1  0
M  END
> <Synonyms>
(-)-phaseollidin

> <Source_Id>
CPD-4885

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-phaseollidin

> <Canonical_Smiles>
CC(=CCc1c(O)ccc2C3COc4cc(O)ccc4C3Oc12)C

> <MMDid>
18096

> <Molecular_Formula>
C20H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.13616

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  1  0
 24 17  1  0
 24 25  2  3
 25 13  1  0
 22 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 26  1  0
M  END
> <Synonyms>
kaempferol 7-O-glucoside

> <Source_Id>
CPD-8007

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kaempferol 7-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C(=C(Oc3c2)c4ccc(O)cc4)O)C(O)C(O)C1O

> <MMDid>
18097

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  1  0
 24 17  1  0
 24 25  2  3
 25 13  1  0
 22 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 26  1  0
M  END
> <Synonyms>
quercetin 7-O-glucoside

> <Source_Id>
CPD-8006

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quercetin 7-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C(=C(Oc3c2)c4ccc(O)c(O)c4)O)C(O)C(O)C1O

> <MMDid>
18098

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  4  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18  1  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
  1 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 34  1  0
 33 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  0
 45 32  1  0
 44 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  2  3
 51 43  1  0
 50 52  1  0
M  END
> <Synonyms>
quercetin 3-O-{beta-L-rhamnosyl-(1->6)]-beta-D-glucoside}

> <Source_Id>
CPD-5781

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quercetin 3-O-{beta-L-rhamnosyl-(1->6)]-beta-D-glucoside}

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)C(OC6OCC(O)C(O)C6O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18099

> <Molecular_Formula>
C32H38O20

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.19565

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 14  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 24  1  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 33  1  0
 40 42  1  0
 42 43  1  0
M  END
> <Synonyms>
quercetin-3-O-glucoside-7-O-rhamnoside

> <Source_Id>
CPD-5521

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quercetin-3-O-glucoside-7-O-rhamnoside

> <Canonical_Smiles>
CC1OC(Oc2cc(O)c3C(=O)C(=C(Oc3c2)c4ccc(O)c(O)c4)OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C1O

> <MMDid>
18100

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910592D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 14  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 24  1  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 33  1  0
 40 41  1  0
 35 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 44  1  0
 51 53  1  0
 53 54  1  0
M  END
> <Synonyms>
quercetin-3-O-[glucosyl(1->6)glucoside]-7-O-rhamnoside

> <Source_Id>
CPD-5522

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quercetin-3-O-[glucosyl(1->6)glucoside]-7-O-rhamnoside

> <Canonical_Smiles>
CC1OC(Oc2cc(O)c3C(=O)C(=C(Oc3c2)c4ccc(O)c(O)c4)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C(O)C(O)C1O

> <MMDid>
18101

> <Molecular_Formula>
C33H40O21

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.206215

$$$$

  SciTegic01210910592D

 65 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15  3  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 13  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  1  1  0
 28 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 33  1  0
 39 41  1  0
 41 42  1  0
 34 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 44  1  0
 46 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 63  1  0
 62 64  1  0
 64 65  2  3
 65 59  1  0
M  END
> <Synonyms>
kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside

> <Source_Id>
CPD-8069

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)C(OC6OC(COC(=O)C=Cc7ccc(O)cc7)C(O)C(O)C6O)C(O)C1O

> <MMDid>
18102

> <Molecular_Formula>
C42H46O23

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.242995

$$$$

  SciTegic01210910592D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15  3  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 13  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  1  1  0
 28 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 33  1  0
 39 41  1  0
 41 42  1  0
 34 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 44  1  0
M  END
> <Synonyms>
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside

> <Source_Id>
CPD-8068

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(CO)OC3OC4=C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)C(O)C(O)C1O

> <MMDid>
18103

> <Molecular_Formula>
C33H40O21

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.206215

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 13  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 15  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 33  1  0
M  END
> <Synonyms>
kaempferol 3,7-O-diglucoside

> <Source_Id>
CPD-8034

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kaempferol 3,7-O-diglucoside

> <Canonical_Smiles>
OCC1OC(OC2=C(Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C2=O)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
18104

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 13  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 15  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  3
 32 25  1  0
 22 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 34  1  0
M  END
> <Synonyms>
quercetin 3,7-O-diglucoside
quercetin 3,5-O-diglucoside

> <Source_Id>
CPD-8033
CPD-8009

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
quercetin 3,7-O-diglucoside

> <Canonical_Smiles>
OCC1OC(OC2=C(Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C2=O)c5ccc(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18105

> <Molecular_Formula>
C27H30O17

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.148305

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 22  1  0
 28 29  1  0
 29 30  2  0
 29 12  1  0
 24 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 32  1  0
M  END
> <Synonyms>
kaempferol 3-O-rhamnoside-7-O-glucoside

> <Source_Id>
CPD-8012

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kaempferol 3-O-rhamnoside-7-O-glucoside

> <Canonical_Smiles>
CC1OC(OC2=C(Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C2=O)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
18106

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 23  1  0
 29 30  1  0
 30 31  2  0
 30 12  1  0
 25 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 33  1  0
M  END
> <Synonyms>
quercetin 3-O-rhamnoside-7-O-glucoside

> <Source_Id>
CPD-8011

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quercetin 3-O-rhamnoside-7-O-glucoside

> <Canonical_Smiles>
CC1OC(OC2=C(Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C2=O)c5ccc(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18107

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 26  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  0
 36 24  1  0
 35 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43 34  1  0
M  END
> <Synonyms>
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside

> <Source_Id>
CPD-8067

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kaempferol 3-O-beta-D-glucosyl-(1->2)-glucoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
18108

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  9  1  0
M  END
> <Synonyms>
(2S)-flavan-4-ol

> <Source_Id>
CPD-2042

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-flavan-4-ol

> <Canonical_Smiles>
OC1CC(Oc2ccccc12)c3ccccc3

> <MMDid>
18109

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  9  2  3
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 10  1  0
M  END
> <Synonyms>
dihydrocamalexate

> <Source_Id>
INDOLE-CARBOXY-HYDRO-THIAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrocamalexate

> <Canonical_Smiles>
OC(=O)C1CSC(=N1)c2c[nH]c3ccccc23

> <MMDid>
18110

> <Molecular_Formula>
C12H10N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.046299

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13  1  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
M  END
> <Synonyms>
indole carboxyl thiazole

> <Source_Id>
INDOLE-CARBOXYL-THIAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole carboxyl thiazole

> <Canonical_Smiles>
OC(=O)c1csc(n1)c2c[nH]c3ccccc23

> <MMDid>
18111

> <Molecular_Formula>
C12H8N2O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.030649

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 14  1  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
M  END
> <Synonyms>
indole-S-cysteine-adduct

> <Source_Id>
INDOLE-HYDROXYMETHYL-S-CYSTEINE-ADDUCT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-S-cysteine-adduct

> <Canonical_Smiles>
NC(CSC(O)c1c[nH]c2ccccc12)C(=O)O

> <MMDid>
18112

> <Molecular_Formula>
C12H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.072514

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13  1  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
M  END
> <Synonyms>
indole carboxyl tetrahydro-thiazole

> <Source_Id>
INDOLE-TETRAHYDRO-THIAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole carboxyl tetrahydro-thiazole

> <Canonical_Smiles>
OC(=O)C1CSC(N1)c2c[nH]c3ccccc23

> <MMDid>
18113

> <Molecular_Formula>
C12H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.061949

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  2  3
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14  6  1  0
M  END
> <Synonyms>
camalexin

> <Source_Id>
THIAZOL-YL-INDOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
camalexin

> <Canonical_Smiles>
c1ccc2c(c[nH]c2c1)c3nccs3

> <MMDid>
18114

> <Molecular_Formula>
C11H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.040819

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  8  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 15  1  0
 21 22  1  0
M  END
> <Synonyms>
(S)-4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-hydroxybutanoate

> <Source_Id>
CPD1A0-6105

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-hydroxybutanoate

> <Canonical_Smiles>
CC(=O)C1=C(CC(O)CC(=O)O)Cc2cccc(O)c2C1=O

> <MMDid>
18115

> <Molecular_Formula>
C16H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.09469

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 10  2  3
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 14  1  0
 20 21  1  0
M  END
> <Synonyms>
(S)-DNPA

> <Source_Id>
CPD1A0-6111

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-DNPA

> <Canonical_Smiles>
CC1=C2C(=Cc3cccc(O)c3C2=O)CC(CC(=O)O)O1

> <MMDid>
18116

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  8  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 15  1  0
M  END
> <Synonyms>
4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate

> <Source_Id>
CPD1A0-6104

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate

> <Canonical_Smiles>
CC(=O)C1=C(CC(=O)CC(=O)O)Cc2cccc(O)c2C1=O

> <MMDid>
18117

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11  2  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 10  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 14  1  0
 20 21  1  0
M  END
> <Synonyms>
5-deoxy-dihydrokalafungin

> <Source_Id>
CPD1A0-6112

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-deoxy-dihydrokalafungin

> <Canonical_Smiles>
CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2

> <MMDid>
18118

> <Molecular_Formula>
C16H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.099775

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12  2  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 15  1  0
 21 22  1  0
M  END
> <Synonyms>
2-((1R,3S),-1',9'-dihydroxy-1'-methyl-10'-oxo-3',4',5',10'-tetrahydro-1H-benzo[g]isochromen-3'-yl)acetate

> <Source_Id>
CPD1A0-6106

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-((1R,3S),-1',9'-dihydroxy-1'-methyl-10'-oxo-3',4',5',10'-tetrahydro-1H-benzo[g]isochromen-3'-yl)acetate

> <Canonical_Smiles>
CC1(O)OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2

> <MMDid>
18119

> <Molecular_Formula>
C16H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.09469

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 12 14  1  0
M  END
> <Synonyms>
trans-3'-hydroxycotinine

> <Source_Id>
CPD-2750

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-3'-hydroxycotinine

> <Canonical_Smiles>
CN1C(CC(O)C1=O)c2cccnc2

> <MMDid>
18120

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Synonyms>
trans-3-hydroxycotinine-glucuronide

> <Source_Id>
CPD-2752

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-3-hydroxycotinine-glucuronide

> <Canonical_Smiles>
CN1C(CC(OC2OC(C(O)C(O)C2O)C(=O)O)C1=O)c3cccnc3

> <MMDid>
18121

> <Molecular_Formula>
C16H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.121968

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13  6  1  0
M  END
> <Synonyms>
phlorisobutyrophenone

> <Source_Id>
CPD-7104

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phlorisobutyrophenone

> <Canonical_Smiles>
CC(C)C(=O)c1c(O)cc(O)cc1O

> <MMDid>
18122

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 12  1  0
M  END
> <Synonyms>
cis-zeatin

> <Source_Id>
CPD-4441

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-zeatin

> <Canonical_Smiles>
CC(=CCNc1ncnc2[nH]cnc12)CO

> <MMDid>
18123

> <Molecular_Formula>
C10H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.11201

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 11  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
cis-zeatin riboside
trans-zeatin riboside

> <Source_Id>
CPD-4442
CPD-4208

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-zeatin riboside

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O)CO

> <MMDid>
18124

> <Molecular_Formula>
C15H21N5O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.15427

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 15  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
M  END
> <Synonyms>
cis-zeatin riboside monophosphate
trans-zeatin riboside monophosphate

> <Source_Id>
CPD-4443
CPD-4206

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-zeatin riboside monophosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(COP(=O)(O)O)C(O)C3O)CO

> <MMDid>
18125

> <Molecular_Formula>
C15H22N5O8P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.120602

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Synonyms>
L-sorbosone

> <Source_Id>
L-SORBOSONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-sorbosone

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(=O)C=O

> <MMDid>
18126

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  1  1  0
 11 12  1  0
M  END
> <Synonyms>
L-sorbosone 2,6-lactone

> <Source_Id>
CPD-9056

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-sorbosone 2,6-lactone

> <Canonical_Smiles>
OC1COC(O)(C=O)C(O)C1O

> <MMDid>
18127

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  1  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Synonyms>
L-sorbosone 1,4-lactone

> <Source_Id>
CPD-9055

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-sorbosone 1,4-lactone

> <Canonical_Smiles>
OCC(O)C1OC(O)C(=O)C1O

> <MMDid>
18128

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  1   8  -1
M  END
> <Synonyms>
cis-2-hydroxypenta-2,4-dienoate

> <Source_Id>
CPD-6761

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-hydroxypenta-2,4-dienoate

> <Canonical_Smiles>
OC(=CC=C)C(=O)[O-]

> <MMDid>
18129

> <Molecular_Formula>
C5H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
113.023321

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
2-oxo-hept-3-ene-1,7-dioate

> <Source_Id>
CPD-1401

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxo-hept-3-ene-1,7-dioate

> <Canonical_Smiles>
OC(=O)CCC=CC(=O)C(=O)O

> <MMDid>
18130

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16  9  1  0
  6 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  CHG  1  43  -1
M  END
> <Synonyms>
5,10-methylene-tetrahydromethanopterin

> <Source_Id>
METHYLENETETRAHYDROMETHANOPTERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-methylene-tetrahydromethanopterin

> <Canonical_Smiles>
CC1NC2=C(N3CN(C(C)C13)c4ccc(CC(O)C(O)C(O)COC5OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C5O)cc4)C(=O)[NH]=C(N)N2

> <MMDid>
18131

> <Molecular_Formula>
C31H45N6O16P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
788.262422

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16  9  1  0
  6 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  CHG  2   6   1  43  -1
M  END
> <Synonyms>
5,10-methenyltetrahydromethanopterin

> <Source_Id>
METHENYLTETRAHYDROMETHANOPTERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-methenyltetrahydromethanopterin

> <Canonical_Smiles>
CC1NC2=C(N3C=[N+](C(C)C13)c4ccc(CC(O)C(O)C(O)COC5OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C5O)cc4)C(=O)[NH]=C(N)N2

> <MMDid>
18132

> <Molecular_Formula>
C31H44N6O16P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.255146

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
M  END
> <Synonyms>
5-methyl-dCTP

> <Source_Id>
CPD-1094

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methyl-dCTP

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N=C1N

> <MMDid>
18133

> <Molecular_Formula>
C10H18N3O13P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.005253

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
5'-deoxy-5'-fluoroadenosine

> <Source_Id>
CPD-5923

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-deoxy-5'-fluoroadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CF)C(O)C3O

> <MMDid>
18134

> <Molecular_Formula>
C10H12FN5O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.0924182

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 22  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 29  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  3
 38 30  1  0
 37 39  1  0
M  END
> <Synonyms>
GDP-L-gulose
GDP-L-galactose
GDP-D-glucose
GDP-D-mannose

> <Source_Id>
CPD-7078
GDP-L-GALACTOSE
GDP-D-GLUCOSE
GDP-MANNOSE

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
GDP-L-gulose

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(=O)N1

> <MMDid>
18135

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 30  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  3
 39 31  1  0
 38 40  1  0
M  END
> <Synonyms>
GDP-mannuronate
Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester

> <Source_Id>
CPD-1828
DB04023

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
GDP-mannuronate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)OC4OC(C(O)C(O)C4O)C(=O)O)C(O)C3O)C(=O)N1

> <MMDid>
18136

> <Molecular_Formula>
C16H23N5O17P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.056424

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  1  2  3
  9  1  1  0
M  END
> <Synonyms>
thioguanine S-methylether

> <Source_Id>
CPD-5724

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thioguanine S-methylether

> <Canonical_Smiles>
CSC1=NC(=NC2=NC=NC12)N

> <MMDid>
18137

> <Molecular_Formula>
C6H7N5S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.042216

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  3
  7  8  1  0
  8  9  1  0
  9  1  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  2  3
M  END
> <Synonyms>
thioadenine S-methylether

> <Source_Id>
CPD-5723

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thioadenine S-methylether

> <Canonical_Smiles>
CSC1=NC2=NC=NC2C(=N1)N

> <MMDid>
18138

> <Molecular_Formula>
C6H7N5S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.042216

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  4  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
M  END
> <Synonyms>
thioguanine

> <Source_Id>
CPD-5721

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thioguanine

> <Canonical_Smiles>
NC1=NC2=NC=NC2C(=N1)S

> <MMDid>
18139

> <Molecular_Formula>
C5H5N5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.026566

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  4  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
M  END
> <Synonyms>
2-thioadenine

> <Source_Id>
CPD-5722

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-thioadenine

> <Canonical_Smiles>
NC1=NC(=NC2=NC=NC12)S

> <MMDid>
18140

> <Molecular_Formula>
C5H5N5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.026566

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  6  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Synonyms>
trans-zeatin

> <Source_Id>
CPD-4210

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-zeatin

> <Canonical_Smiles>
CC(=CCNc1ncnc2nc[nH]c12)CO

> <MMDid>
18141

> <Molecular_Formula>
C10H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.11201

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 12  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 13  1  0
M  END
> <Synonyms>
5'-ethylthioadenosine

> <Source_Id>
5-ETHYLTHIOADENOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-ethylthioadenosine

> <Canonical_Smiles>
CCSCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
18142

> <Molecular_Formula>
C12H17N5O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.105211

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 21  1  0
 25 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 22  1  0
 30 32  1  0
M  END
> <Synonyms>
8-hydroxydeoxyguanosine 5'-triphosphate

> <Source_Id>
8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-hydroxydeoxyguanosine 5'-triphosphate

> <Canonical_Smiles>
NC1=Nc2c(nc(O)n2C3CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C(=O)N1

> <MMDid>
18143

> <Molecular_Formula>
C10H16N5O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.990666

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  9  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  3
 18 10  1  0
M  END
> <Synonyms>
5'-deoxyadenosine

> <Source_Id>
CH33ADO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-deoxyadenosine

> <Canonical_Smiles>
CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
18144

> <Molecular_Formula>
C10H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.10184

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
adenosine 2'-monophosphate

> <Source_Id>
CPD-3705

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adenosine 2'-monophosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO)C(O)C3OP(=O)(O)O

> <MMDid>
18145

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
3'-adenosine monophosphate

> <Source_Id>
CPD-3706

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-adenosine monophosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO)C(OP(=O)(O)O)C3O

> <MMDid>
18146

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 12  6  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
adenosine 2'3'-cyclic monophosphate

> <Source_Id>
CPD-3707

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adenosine 2'3'-cyclic monophosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO)C4OP(=O)(O)OC34

> <MMDid>
18147

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 21  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  3
 30 22  1  0
 29 31  1  0
M  END
> <Synonyms>
dGTP
2'-Deoxyguanosine-5'-Triphosphate

> <Source_Id>
DGTP
DB02181

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dGTP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C(=O)N1

> <MMDid>
18148

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
5'-n-propylthioadenosine

> <Source_Id>
5-N-PROPYLTHIOADENOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-n-propylthioadenosine

> <Canonical_Smiles>
CCCSCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
18149

> <Molecular_Formula>
C13H19N5O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.120861

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 21  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  2  3
 30 22  1  0
 29 31  1  0
M  END
> <Synonyms>
2-hydroxydeoxyadenosine 5'-triphosphate

> <Source_Id>
2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxydeoxyadenosine 5'-triphosphate

> <Canonical_Smiles>
Nc1nc(O)nc2c1ncn2C3CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
18150

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Synonyms>
pyrimidine-5-nucleotide

> <Source_Id>
PYRIMIDINE-5-NUCLEOTIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrimidine-5-nucleotide

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2CN=CC=C2

> <MMDid>
18151

> <Molecular_Formula>
C9H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.06169

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 20  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  2  3
 34 27  1  0
M  END
> <Synonyms>
CDP-3,6-dideoxy-D-mannose
CDP-abequose
CDP-3,6-dideoxy-D-glucose

> <Source_Id>
CDP-36-DIDEOXY-D-MANNOSE
CDP-ABEQUOSE
CDP-36-DIDEOXY-D-GLUCOSE

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
CDP-3,6-dideoxy-D-mannose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=NC3=O)N)C(O)CC1O

> <MMDid>
18152

> <Molecular_Formula>
C15H25N3O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.081181

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  2  3
 37 30  1  0
M  END
> <Synonyms>
2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate

> <Source_Id>
2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET
DB01859

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol

> <Canonical_Smiles>
CC(CO)(OP(=O)(O)O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
18153

> <Molecular_Formula>
C14H26N3O17P3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.047513

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 19  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 26  1  0
M  END
> <Synonyms>
4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
4-Diphosphocytidyl-2-C-Methyl-D-Erythritol

> <Source_Id>
4-CYTIDINE-5-DIPHOSPHO-2-C
DB03687

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol

> <Canonical_Smiles>
CC(O)(CO)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
18154

> <Molecular_Formula>
C14H25N3O14P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.081181

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
M  END
> <Synonyms>
UDP-L-Ara4O

> <Source_Id>
5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-Ara4O

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OC2OCC(=O)C(O)C2O)N3C=CC(=O)NC3=O

> <MMDid>
18155

> <Molecular_Formula>
C14H20N2O16P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.028812

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 29 33  1  0
 33 34  1  0
M  END
> <Synonyms>
UDP-D-apiose

> <Source_Id>
UDP-APIOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-D-apiose

> <Canonical_Smiles>
OCC1(O)COC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1O

> <MMDid>
18156

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35 28  1  0
M  END
> <Synonyms>
UDP-L-rhamnose

> <Source_Id>
UDP-L-RHAMNOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-rhamnose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C(O)C1O

> <MMDid>
18157

> <Molecular_Formula>
C15H24N2O16P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.060112

$$$$

  SciTegic01210910592D

 82 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 57  5  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 59 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 73 68  1  0
 73 74  1  0
 70 75  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  2  3
 82 75  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine

> <Source_Id>
UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
CC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O

> <MMDid>
18158

> <Molecular_Formula>
C43H70N10O27P2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
10

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1220.388719

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  2  0
 28 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 26  1  0
 38 39  1  0
M  END
> <Synonyms>
UDP-sulfoquinovose
Sulfoquinovose-Uridine-C1,5'-Diphosphate

> <Source_Id>
UDP-SULFOQUINOVOSE
DB02554

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
UDP-sulfoquinovose

> <Canonical_Smiles>
OC1C(O)C(CS(=O)(=O)O)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1O

> <MMDid>
18159

> <Molecular_Formula>
C15H24N2O19P2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.016928

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
M  END
> <Synonyms>
UDP-L-Ara4N

> <Source_Id>
UDP-4-AMINO-4-DEOXY-L-ARABINOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-Ara4N

> <Canonical_Smiles>
NC1COC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C1O

> <MMDid>
18160

> <Molecular_Formula>
C14H23N3O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.060446

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  3
 10 11  1  0
 11 12  2  3
 12  4  1  0
M  CHG  2   2  -1   8  -1
M  END
> <Synonyms>
pyrimidine-2,6-bis(thiocarboxylate)

> <Source_Id>
CPD-8207

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrimidine-2,6-bis(thiocarboxylate)

> <Canonical_Smiles>
[S-]C(=O)c1cccc(n1)C(=O)[S-]

> <MMDid>
18161

> <Molecular_Formula>
C7H3NO2S2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
196.959423

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Synonyms>
2-thiouridine

> <Source_Id>
2-THIOURIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-thiouridine

> <Canonical_Smiles>
OCC1OC(C(O)C1O)N2C=CC(=O)NC2=S

> <MMDid>
18162

> <Molecular_Formula>
C9H12N2O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.046694

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Se  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  3  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  2  0
M  END
> <Synonyms>
5-methylaminomethyl-2-selenouridine

> <Source_Id>
5-METHYLAMINOMETHYL-2-SELENOURIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methylaminomethyl-2-selenouridine

> <Canonical_Smiles>
CNCC1=CN(C2OC(CO)C(O)C2O)C(=[Se])NC1=O

> <MMDid>
18163

> <Molecular_Formula>
C11H17N3O5Se

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.0392986

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 15  1  0
 22 24  1  0
M  END
> <Synonyms>
guanosine 3'-monophosphate
Guanosine-3'-Monophosphate

> <Source_Id>
CPD-3708
DB03315

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
guanosine 3'-monophosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(CO)C(OP(=O)(O)O)C3O)C(=O)N1

> <MMDid>
18164

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  9  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Synonyms>
cytidine 2'-monophosphate
Cytidine-2'-Monophosphate

> <Source_Id>
CPD-3710
DB03765

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
cytidine 2'-monophosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2OP(=O)(O)O

> <MMDid>
18165

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19  9  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Synonyms>
cytidine-3'-monophosphate
Cytidine-3'-Monophosphate

> <Source_Id>
CPD-3711
DB01961

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
cytidine-3'-monophosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(CO)C(OP(=O)(O)O)C2O

> <MMDid>
18166

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 17 20  2  0
M  END
> <Synonyms>
cytidine 2',3'-cyclic monophosphate

> <Source_Id>
CPD-3713

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cytidine 2',3'-cyclic monophosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(CO)C3OP(=O)(O)OC23

> <MMDid>
18167

> <Molecular_Formula>
C9H12N3O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.041289

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  9  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Synonyms>
uridine 2'-monophosphate

> <Source_Id>
CPD-3723

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
uridine 2'-monophosphate

> <Canonical_Smiles>
OCC1OC(C(OP(=O)(O)O)C1O)N2C=CC(=O)NC2=O

> <MMDid>
18168

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
uridine 3'-monophosphate
3'-Uridinemonophosphate
1-(3-O-Phosphono-Beta-L-Arabinofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

> <Source_Id>
CPD-3724
DB02714
DB02805

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
uridine 3'-monophosphate

> <Canonical_Smiles>
OCC1OC(C(O)C1OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
18169

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Synonyms>
thymidine 3'-monophosphate

> <Source_Id>
CPD-3732

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thymidine 3'-monophosphate

> <Canonical_Smiles>
CC1=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(=O)NC1=O

> <MMDid>
18170

> <Molecular_Formula>
C10H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.056605

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 12  1  0
M  END
> <Synonyms>
thymidine 3'5'-cyclic monophosphate

> <Source_Id>
CPD-3733

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thymidine 3'5'-cyclic monophosphate

> <Canonical_Smiles>
CC1=CN(C2CC3OP(=O)(O)OCC3O2)C(=O)NC1=O

> <MMDid>
18171

> <Molecular_Formula>
C10H13N2O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.04604

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
2'-deoxy-5-hydroxymethylcytidine-5'-phosphate

> <Source_Id>
DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-deoxy-5-hydroxymethylcytidine-5'-phosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1CO)C2CC(O)C(COP(=O)(O)O)O2

> <MMDid>
18172

> <Molecular_Formula>
C10H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.067504

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  2  0
M  END
> <Synonyms>
5-methylaminomethyl-2-thiouridine

> <Source_Id>
5-METHYLAMINOMETHYL-2-THIOURIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methylaminomethyl-2-thiouridine

> <Canonical_Smiles>
CNCC1=CN(C2OC(CO)C(O)C2O)C(=S)NC1=O

> <MMDid>
18173

> <Molecular_Formula>
C11H17N3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.088893

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  3
 10 11  1  0
 11 12  2  3
 12  4  1  0
M  END
> <Synonyms>
dipicolinate
Dipicolinic Acid

> <Source_Id>
CPD-4841
DB04267

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dipicolinate

> <Canonical_Smiles>
OC(=O)c1cccc(n1)C(=O)O

> <MMDid>
18174

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
dIMP

> <Source_Id>
DIMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dIMP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
18175

> <Molecular_Formula>
C10H13N4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.052188

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 21  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  3
 30 22  1  0
M  END
> <Synonyms>
dITP

> <Source_Id>
DITP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dITP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
18176

> <Molecular_Formula>
C10H15N4O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.984852

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 15  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 23  1  0
 30 32  2  0
M  END
> <Synonyms>
XTP

> <Source_Id>
XTP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
XTP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
18177

> <Molecular_Formula>
C10H15N4O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.974682

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  2  0
M  END
> <Synonyms>
6-hydroxypseudooxynicotine

> <Source_Id>
CPD-107

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-hydroxypseudooxynicotine

> <Canonical_Smiles>
CNCCCC(=O)C1=CNC(=O)C=C1

> <MMDid>
18178

> <Molecular_Formula>
C10H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.105528

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
2-tritriacontanone

> <Source_Id>
CPD-7904

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-tritriacontanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18179

> <Molecular_Formula>
C33H66O

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.511365

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
2-tridecanone

> <Source_Id>
CPD-7901

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-tridecanone

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)C

> <MMDid>
18180

> <Molecular_Formula>
C13H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.198365

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
2-tricosanone

> <Source_Id>
CPD-7899

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-tricosanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18181

> <Molecular_Formula>
C23H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.354865

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
2-pentadecanone

> <Source_Id>
CPD-7898

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-pentadecanone

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)C

> <MMDid>
18182

> <Molecular_Formula>
C15H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.229665

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Synonyms>
2-pentacosanone

> <Source_Id>
CPD-7897

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-pentacosanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18183

> <Molecular_Formula>
C25H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.386165

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
2-nonadecanone

> <Source_Id>
CPD-7896

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-nonadecanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18184

> <Molecular_Formula>
C19H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.292265

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <Synonyms>
2-nonacosanone

> <Source_Id>
CPD-7895

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-nonacosanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18185

> <Molecular_Formula>
C29H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.448765

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Synonyms>
2-heptadecanone

> <Source_Id>
CPD-7894

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-heptadecanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18186

> <Molecular_Formula>
C17H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.260965

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Synonyms>
2-heptacosanone

> <Source_Id>
CPD-7893

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-heptacosanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18187

> <Molecular_Formula>
C27H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.417465

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
2-hentriacontanone

> <Source_Id>
CPD-7892

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hentriacontanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18188

> <Molecular_Formula>
C31H62O

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.480065

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
2-heneicosanone

> <Source_Id>
CPD-7891

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-heneicosanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18189

> <Molecular_Formula>
C21H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.323565

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
15-nonacosanone

> <Source_Id>
CPD-8518

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15-nonacosanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC

> <MMDid>
18190

> <Molecular_Formula>
C29H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.448765

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <Synonyms>
2-triacontanone

> <Source_Id>
CPD-8503

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-triacontanone

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

> <MMDid>
18191

> <Molecular_Formula>
C30H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.464415

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
geranial

> <Source_Id>
GERANIAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranial

> <Canonical_Smiles>
CC(=CCCC(=CC=O)C)C

> <MMDid>
18192

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
citronellal

> <Source_Id>
CPD-7986

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
citronellal

> <Canonical_Smiles>
CC(CCC=C(C)C)CC=O

> <MMDid>
18193

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
M  END
> <Synonyms>
triacontanal

> <Source_Id>
CPD-7888

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18194

> <Molecular_Formula>
C30H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.464415

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
M  END
> <Synonyms>
tetratriacontanal

> <Source_Id>
CPD-7887

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetratriacontanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18195

> <Molecular_Formula>
C34H68O

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.527015

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Synonyms>
tetradecanal
LMFA06000078

> <Source_Id>
CPD-7886
LMFA06000078

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
tetradecanal

> <Canonical_Smiles>
CCCCCCCCCCCCCC=O

> <MMDid>
18196

> <Molecular_Formula>
C14H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.214015

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
M  END
> <Synonyms>
tetracosanal
LMFA06000103

> <Source_Id>
CPD-7885
LMFA06000103

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
tetracosanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18197

> <Molecular_Formula>
C24H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.370515

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
octacosanal
LMFA06000108

> <Source_Id>
CPD-7884
LMFA06000108

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
octacosanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18198

> <Molecular_Formula>
C28H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.433115

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  END
> <Synonyms>
hexacosanal
LMFA06000107

> <Source_Id>
CPD-7883
LMFA06000107

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
hexacosanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18199

> <Molecular_Formula>
C26H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.401815

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Synonyms>
eicosanal

> <Source_Id>
CPD-7882

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18200

> <Molecular_Formula>
C20H40O

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.307915

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
M  END
> <Synonyms>
dotriacontanal

> <Source_Id>
CPD-7881

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dotriacontanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18201

> <Molecular_Formula>
C32H64O

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.495715

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Synonyms>
docosanal

> <Source_Id>
CPD-7879

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18202

> <Molecular_Formula>
C22H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.339215

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 16 20  1  0
 20 21  2  0
M  END
> <Synonyms>
isopimaradienal

> <Source_Id>
CPD-8728

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopimaradienal

> <Canonical_Smiles>
CC1(CCC2C(=CCC3C(C)(CCCC23C)C=O)C1)C=C

> <MMDid>
18203

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
dehydroabietadienal

> <Source_Id>
CPD-8724

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dehydroabietadienal

> <Canonical_Smiles>
CC(C)c1ccc2c(CCC3C(C)(CCCC23C)C=O)c1

> <MMDid>
18204

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
palustradienal

> <Source_Id>
CPD-8716

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
palustradienal

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)C3(C)CCCC(C)(C=O)C3CC2

> <MMDid>
18205

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
neoabietadienal

> <Source_Id>
CPD-8711

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neoabietadienal

> <Canonical_Smiles>
CC(=C1CCC2C(=C1)CCC3C(C)(CCCC23C)C=O)C

> <MMDid>
18206

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  3
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
levopimaradienal

> <Source_Id>
CPD-8707

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
levopimaradienal

> <Canonical_Smiles>
CC(C)C1=CCC2C(=C1)CCC3C(C)(CCCC23C)C=O

> <MMDid>
18207

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  2  3
 11 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 10 21  1  0
M  END
> <Synonyms>
abietadienal

> <Source_Id>
CPD-8693

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
abietadienal

> <Canonical_Smiles>
CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C2CC1)C=O

> <MMDid>
18208

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
(3Z,6Z)-nonadienal

> <Source_Id>
CPD-8685

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z,6Z)-nonadienal

> <Canonical_Smiles>
CCC=CCC=CCC=O

> <MMDid>
18209

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
M  END
> <Synonyms>
4,9,13-trimethyltetradeca-2,4,6,8,10,12-hexaene-1,14-dial

> <Source_Id>
CPD-7207

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,9,13-trimethyltetradeca-2,4,6,8,10,12-hexaene-1,14-dial

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C=O

> <MMDid>
18210

> <Molecular_Formula>
C17H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.14633

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
M  END
> <Synonyms>
4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial

> <Source_Id>
CPD-7202

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-dial

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=O)C=CC=O

> <MMDid>
18211

> <Molecular_Formula>
C14H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.11503

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
M  END
> <Synonyms>
dihydroartemisinic aldehyde

> <Source_Id>
CPD-7558

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydroartemisinic aldehyde

> <Canonical_Smiles>
CC(C=O)C1CCC(C)C2CCC(=CC12)C

> <MMDid>
18212

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
M  END
> <Synonyms>
artemisinic aldehyde

> <Source_Id>
CPD-7557

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
artemisinic aldehyde

> <Canonical_Smiles>
CC1CCC(C2C=C(C)CCC12)C(=C)C=O

> <MMDid>
18213

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
M  END
> <Synonyms>
bixin aldehyde

> <Source_Id>
CPD-7968

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bixin aldehyde

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=O)C)C=CC=O

> <MMDid>
18214

> <Molecular_Formula>
C24H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.20893

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
nonanal
LMFA06000040

> <Source_Id>
CPD-8491
LMFA06000040

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
nonanal

> <Canonical_Smiles>
CCCCCCCCC=O

> <MMDid>
18215

> <Molecular_Formula>
C9H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.135765

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  0
M  END
> <Synonyms>
crocetin dialdehyde

> <Source_Id>
CPD-8660

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin dialdehyde

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C=O

> <MMDid>
18216

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
M  END
> <Synonyms>
cis-3-hexenal

> <Source_Id>
CIS-3-HEXENAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-hexenal

> <Canonical_Smiles>
CCC=CCC=O

> <MMDid>
18217

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
M  END
> <Synonyms>
trans-2-hexenal

> <Source_Id>
TRANS-2-HEXENAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-hexenal

> <Canonical_Smiles>
CCCC=CC=O

> <MMDid>
18218

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
(3Z)-nonenal
c-3-nonenal

> <Source_Id>
CPD-8684
C-3-NONENAL

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(3Z)-nonenal

> <Canonical_Smiles>
CCCCCC=CCC=O

> <MMDid>
18219

> <Molecular_Formula>
C9H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.120115

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
D,L-malic semialdehyde

> <Source_Id>
CPD-5682

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D,L-malic semialdehyde

> <Canonical_Smiles>
OC(CC(=O)O)C=O

> <MMDid>
18220

> <Molecular_Formula>
C4H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.02661

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
N-methyl-3-aminomethylindole

> <Source_Id>
CPD-8914

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methyl-3-aminomethylindole

> <Canonical_Smiles>
CNCc1c[nH]c2ccccc12

> <MMDid>
18221

> <Molecular_Formula>
C10H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.100048

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
3-aminomethylindole

> <Source_Id>
CPD-8913

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-aminomethylindole

> <Canonical_Smiles>
NCc1c[nH]c2ccccc12

> <MMDid>
18222

> <Molecular_Formula>
C9H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.084398

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18  1  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
  1 24  2  0
M  END
> <Synonyms>
DIBOA-Glc

> <Source_Id>
CPD-6563

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DIBOA-Glc

> <Canonical_Smiles>
OCC1OC(OC2Oc3ccccc3N(O)C2=O)C(O)C(O)C1O

> <MMDid>
18223

> <Molecular_Formula>
C14H17NO9

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.090334

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18  1  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 22 24  1  0
 24 25  1  0
  1 26  2  0
M  END
> <Synonyms>
DIMBOA-Glc
2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one2-D-glucoside

> <Source_Id>
CPD-6562
24-ETC-14-BENZOXAZIN-GLUCOSIDE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
DIMBOA-Glc

> <Canonical_Smiles>
COc1ccc2N(O)C(=O)C(OC3OC(CO)C(O)C(O)C3O)Oc2c1

> <MMDid>
18224

> <Molecular_Formula>
C15H19NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.100899

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18  1  1  0
 17 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 16  1  0
 23 25  1  0
 25 26  1  0
  1 27  2  0
M  END
> <Synonyms>
HMDBOA-Glc

> <Source_Id>
CPD-6561

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HMDBOA-Glc

> <Canonical_Smiles>
CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)Oc3cc(OC)ccc13

> <MMDid>
18225

> <Molecular_Formula>
C16H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.116549

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  2  0
M  END
> <Synonyms>
6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone

> <Source_Id>
CPD-7147

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone

> <Canonical_Smiles>
CC(C)CC(=O)CC1=CC(=CC(=O)O1)O

> <MMDid>
18226

> <Molecular_Formula>
C11H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08921

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11  1  1  0
  1 12  2  0
M  END
> <Synonyms>
6-isobutyl-4-hydroxy-2-pyrone

> <Source_Id>
CPD-7146

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-isobutyl-4-hydroxy-2-pyrone

> <Canonical_Smiles>
CC(C)CC1=CC(=CC(=O)O1)O

> <MMDid>
18227

> <Molecular_Formula>
C9H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.078645

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
M  END
> <Synonyms>
4-hydroxybenzyl alcohol

> <Source_Id>
4-HYDROXY-BENZYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxybenzyl alcohol

> <Canonical_Smiles>
OCc1ccc(O)cc1

> <MMDid>
18228

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
coumaryl-alcohol

> <Source_Id>
COUMARYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coumaryl-alcohol

> <Canonical_Smiles>
OCC=Cc1ccc(O)cc1

> <MMDid>
18229

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  4  1  0
M  END
> <Synonyms>
isoeugenol

> <Source_Id>
ISOEUGENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoeugenol

> <Canonical_Smiles>
COc1cc(C=CC)ccc1O

> <MMDid>
18230

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <Synonyms>
chavicol

> <Source_Id>
CPD-6483

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chavicol

> <Canonical_Smiles>
Oc1ccc(CC=C)cc1

> <MMDid>
18231

> <Molecular_Formula>
C9H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.073165

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  1  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  1  14   1
M  END
> <Synonyms>
methyl parathion

> <Source_Id>
CPD-8973

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl parathion

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(cc1)[N+](=O)O

> <MMDid>
18232

> <Molecular_Formula>
C8H11NO5PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
264.010106

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10  3  1  0
M  END
> <Synonyms>
protocatechualdehyde

> <Source_Id>
CPD-7616

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
protocatechualdehyde

> <Canonical_Smiles>
Oc1ccc(C=O)cc1O

> <MMDid>
18233

> <Molecular_Formula>
C7H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.031695

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
M  END
> <Synonyms>
isovanillin

> <Source_Id>
CPD-8489

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isovanillin

> <Canonical_Smiles>
COc1ccc(C=O)cc1O

> <MMDid>
18234

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11  1  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  2  0
M  END
> <Synonyms>
2-naphthylamine-1-sulfonate

> <Source_Id>
CPD-8814

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-naphthylamine-1-sulfonate

> <Canonical_Smiles>
Nc1ccc2ccccc2c1S(=O)(=O)O

> <MMDid>
18235

> <Molecular_Formula>
C10H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.030315

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  1  1  0
M  END
> <Synonyms>
8-hydroxypurine

> <Source_Id>
CPD-9017

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-hydroxypurine

> <Canonical_Smiles>
Oc1nc2ncncc2[nH]1

> <MMDid>
18236

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11  1  1  0
  6  1  2  3
M  END
> <Synonyms>
6,8-dihydroxypurine

> <Source_Id>
CPD-9016

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,8-dihydroxypurine

> <Canonical_Smiles>
OC1=NCNc2nc(O)[nH]c12

> <MMDid>
18237

> <Molecular_Formula>
C5H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.049076

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  5  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
actinorhodin intermediate

> <Source_Id>
CPD1A0-6119

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
actinorhodin intermediate

> <Canonical_Smiles>
CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)c(C)ccc3C2=O

> <MMDid>
18238

> <Molecular_Formula>
C17H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.09469

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16 10  2  3
 15 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 13  1  0
M  END
> <Synonyms>
actinorhodin

> <Source_Id>
CPD1A0-6123

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
actinorhodin

> <Canonical_Smiles>
CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)c(C)cc(O)c3C2=O

> <MMDid>
18239

> <Molecular_Formula>
C17H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.089605

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  1  1  0
 15  9  1  0
  9 16  1  0
M  END
> <Synonyms>
1,10-dihydro-1,10-dihydroxyfluoren-9-one

> <Source_Id>
110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,10-dihydro-1,10-dihydroxyfluoren-9-one

> <Canonical_Smiles>
OC1C=CC=C2c3ccccc3C(=O)C12O

> <MMDid>
18240

> <Molecular_Formula>
C13H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.062995

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate

> <Source_Id>
2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-6-(2-carboxyphenyl)-6-oxo-2,4-hexadienoate

> <Canonical_Smiles>
OC(=O)C(=CC=CC(=O)c1ccccc1C(=O)O)O

> <MMDid>
18241

> <Molecular_Formula>
C13H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.04774

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 57  1  0
M  END
> <Synonyms>
S-benzylsuccinyl-CoA
(R)-benzylsuccinyl-CoA

> <Source_Id>
S-BENZYLSUCCINYL-COA
BENZYLSUCCINYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
S-benzylsuccinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)Cc4ccccc4

> <MMDid>
18242

> <Molecular_Formula>
C32H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.17821

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  3
 13  4  1  0
M  END
> <Synonyms>
isomethyleugenol

> <Source_Id>
ISOMETHYLEUGENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isomethyleugenol

> <Canonical_Smiles>
COc1ccc(C=CC)cc1OC

> <MMDid>
18243

> <Molecular_Formula>
C11H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.09938

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <Synonyms>
methylcinnamate

> <Source_Id>
CPD-6421

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylcinnamate

> <Canonical_Smiles>
COC(=O)C=Cc1ccccc1

> <MMDid>
18244

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  2  0
M  CHG  1  10  -1
M  END
> <Synonyms>
2-(R)-hydroxypropyl-CoM
2-(S)-hydroxypropyl-CoM

> <Source_Id>
2-R-HYDROXYPROPYL-COM
2-S-HYDROXYPROPYL-COM

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-(R)-hydroxypropyl-CoM

> <Canonical_Smiles>
CC(O)CSCCS(=O)(=O)[O-]

> <MMDid>
18245

> <Molecular_Formula>
C5H11O4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
199.009328

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
9-tricosene

> <Source_Id>
CPD-7933

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-tricosene

> <Canonical_Smiles>
CCCCCCCCCCCCCC=CCCCCCCCC

> <MMDid>
18246

> <Molecular_Formula>
C23H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.35995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
9-pentacosene

> <Source_Id>
CPD-7932

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-pentacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC=CCCCCCCCC

> <MMDid>
18247

> <Molecular_Formula>
C25H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.39125

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
9-nonacosene

> <Source_Id>
CPD-7931

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-nonacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC=CCCCCCCCC

> <MMDid>
18248

> <Molecular_Formula>
C29H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.45385

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
9-heptacosene

> <Source_Id>
CPD-7930

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-heptacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC=CCCCCCCCC

> <MMDid>
18249

> <Molecular_Formula>
C27H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.42255

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Synonyms>
9-hentriacontene

> <Source_Id>
CPD-7929

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-hentriacontene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC

> <MMDid>
18250

> <Molecular_Formula>
C31H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.48515

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
9,12-heptacosadiene

> <Source_Id>
CPD-7928

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,12-heptacosadiene

> <Canonical_Smiles>
CCCCCCCCCCCCCCC=CCC=CCCCCCCCC

> <MMDid>
18251

> <Molecular_Formula>
C27H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.4069

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Synonyms>
9,12-hentriacontadiene

> <Source_Id>
CPD-7922

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,12-hentriacontadiene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC=CCC=CCCCCCCCC

> <MMDid>
18252

> <Molecular_Formula>
C31H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.4695

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
9,12-nonacosadiene

> <Source_Id>
CPD-7921

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,12-nonacosadiene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC=CCC=CCCCCCCCC

> <MMDid>
18253

> <Molecular_Formula>
C29H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.4382

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
6-pentacosene

> <Source_Id>
CPD-7920

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-pentacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC=CCCCCC

> <MMDid>
18254

> <Molecular_Formula>
C25H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.39125

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
6-nonacosene

> <Source_Id>
CPD-7919

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-nonacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC=CCCCCC

> <MMDid>
18255

> <Molecular_Formula>
C29H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.45385

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
6-heptacosene

> <Source_Id>
CPD-7918

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-heptacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC=CCCCCC

> <MMDid>
18256

> <Molecular_Formula>
C27H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.42255

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Synonyms>
6-hentriacontene

> <Source_Id>
CPD-7917

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-hentriacontene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCC

> <MMDid>
18257

> <Molecular_Formula>
C31H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.48515

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
6,9-heptacosadiene

> <Source_Id>
CPD-7916

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,9-heptacosadiene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC=CCC=CCCCCC

> <MMDid>
18258

> <Molecular_Formula>
C27H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.4069

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
6,9-nonacosadiene

> <Source_Id>
CPD-7915

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6,9-nonacosadiene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC=CCC=CCCCCC

> <MMDid>
18259

> <Molecular_Formula>
C29H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.4382

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
5-octacosenal

> <Source_Id>
CPD-7913

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-octacosenal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC=CCCCC=O

> <MMDid>
18260

> <Molecular_Formula>
C28H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.417465

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
5-hexacosenal

> <Source_Id>
CPD-7912

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hexacosenal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC=CCCCC=O

> <MMDid>
18261

> <Molecular_Formula>
C26H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.386165

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
4-tricosene

> <Source_Id>
CPD-7911

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-tricosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC=CCCC

> <MMDid>
18262

> <Molecular_Formula>
C23H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.35995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
4-pentacosene

> <Source_Id>
CPD-7910

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-pentacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC=CCCC

> <MMDid>
18263

> <Molecular_Formula>
C25H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.39125

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
4-nonacosene

> <Source_Id>
CPD-7909

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-nonacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC=CCCC

> <MMDid>
18264

> <Molecular_Formula>
C29H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.45385

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
4-heptacosene

> <Source_Id>
CPD-7908

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-heptacosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC=CCCC

> <MMDid>
18265

> <Molecular_Formula>
C27H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.42255

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Synonyms>
4-hentriacontene

> <Source_Id>
CPD-7906

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hentriacontene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC

> <MMDid>
18266

> <Molecular_Formula>
C31H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.48515

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
4-heneicosene

> <Source_Id>
CPD-7905

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-heneicosene

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC=CCCC

> <MMDid>
18267

> <Molecular_Formula>
C21H42

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.32865

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
M  END
> <Synonyms>
21,24-triacontadienal

> <Source_Id>
CPD-7890

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
21,24-triacontadienal

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18268

> <Molecular_Formula>
C30H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.433115

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  END
> <Synonyms>
20-hexacosenal

> <Source_Id>
CPD-7889

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20-hexacosenal

> <Canonical_Smiles>
CCCCCC=CCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18269

> <Molecular_Formula>
C26H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.386165

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
9-nonacosene-2-one

> <Source_Id>
CPD-8499

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-nonacosene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC=CCCCCCCC(=O)C

> <MMDid>
18270

> <Molecular_Formula>
C29H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.433115

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
4-nonacosene-2-one

> <Source_Id>
CPD-8493

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-nonacosene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC=CCC(=O)C

> <MMDid>
18271

> <Molecular_Formula>
C29H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.433115

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Synonyms>
4-heptacosene-2-one

> <Source_Id>
CPD-8492

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-heptacosene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC=CCC(=O)C

> <MMDid>
18272

> <Molecular_Formula>
C27H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.401815

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
4-pentacosene-2-one

> <Source_Id>
CPD-8494

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-pentacosene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC=CCC(=O)C

> <MMDid>
18273

> <Molecular_Formula>
C25H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.370515

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Synonyms>
9-heptacosene-2-one

> <Source_Id>
CPD-8498

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-heptacosene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC=CCCCCCCC(=O)C

> <MMDid>
18274

> <Molecular_Formula>
C27H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.401815

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
6-nonacosene-2-one

> <Source_Id>
CPD-8496

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-nonacosene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)C

> <MMDid>
18275

> <Molecular_Formula>
C29H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.433115

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
19-octacosenal

> <Source_Id>
CPD-8464

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19-octacosenal

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18276

> <Molecular_Formula>
C28H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.417465

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
19,22-octacosadienal

> <Source_Id>
CPD-8465

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
19,22-octacosadienal

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCCCCCCCCCC=O

> <MMDid>
18277

> <Molecular_Formula>
C28H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.401815

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  END
> <Synonyms>
17,20-hexacosadienal

> <Source_Id>
CPD-8466

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17,20-hexacosadienal

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCCCCCCCC=O

> <MMDid>
18278

> <Molecular_Formula>
C26H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.370515

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
M  END
> <Synonyms>
16-triacontenal

> <Source_Id>
CPD-8467

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-triacontenal

> <Canonical_Smiles>
CCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC=O

> <MMDid>
18279

> <Molecular_Formula>
C30H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.448765

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Synonyms>
16,19-octacosadienal

> <Source_Id>
CPD-8468

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16,19-octacosadienal

> <Canonical_Smiles>
CCCCCCCCC=CCC=CCCCCCCCCCCCCCCC=O

> <MMDid>
18280

> <Molecular_Formula>
C28H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.401815

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Synonyms>
9-hentriacotene-2-one

> <Source_Id>
CPD-8497

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-hentriacotene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCC(=O)C

> <MMDid>
18281

> <Molecular_Formula>
C31H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.464415

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Synonyms>
1-tetratriacontanol

> <Source_Id>
CPD-7876

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-tetratriacontanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18282

> <Molecular_Formula>
C34H70O

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.542665

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Synonyms>
1-tetradecanol
LMFA05000041
Myristyl alcohol (NF)

> <Source_Id>
CPD-7875
LMFA05000041
D05097

> <Source>
BioCyc
LipidMaps
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug

> <PreferredName>
1-tetradecanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCO

> <MMDid>
18283

> <Molecular_Formula>
C14H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.229665

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
1-tetracosanol

> <Source_Id>
CPD-7874

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-tetracosanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18284

> <Molecular_Formula>
C24H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.386165

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
1-eicosanol

> <Source_Id>
CPD-7869

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-eicosanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18285

> <Molecular_Formula>
C20H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.323565

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
1-dotriacontanol

> <Source_Id>
CPD-7868

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-dotriacontanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18286

> <Molecular_Formula>
C32H66O

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.511365

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
1-docosanol
LMFA05000008
Docosanol (USAN)
 Abreva (TN)
Docosanol

> <Source_Id>
CPD-7845
LMFA05000008
D03884
DB00632

> <Source>
BioCyc
LipidMaps
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Drug
Drug

> <PreferredName>
1-docosanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18287

> <Molecular_Formula>
C22H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.354865

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Synonyms>
1-pentatriacontanol

> <Source_Id>
CPD-8516

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-pentatriacontanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18288

> <Molecular_Formula>
C35H72O

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.558315

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
1-nonacosanol

> <Source_Id>
CPD-8517

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-nonacosanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18289

> <Molecular_Formula>
C29H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.464415

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Synonyms>
tritriacontanol

> <Source_Id>
CPD-8512

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tritriacontanol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <MMDid>
18290

> <Molecular_Formula>
C33H68O

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.527015

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
6-hentriacotene-2-one

> <Source_Id>
CPD-8495

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-hentriacotene-2-one

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)C

> <MMDid>
18291

> <Molecular_Formula>
C31H60O

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.464415

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
M  END
> <Synonyms>
propylphosphonate

> <Source_Id>
CPD0-1076

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
propylphosphonate

> <Canonical_Smiles>
CCCP(=O)(O)O

> <MMDid>
18292

> <Molecular_Formula>
C3H9O3P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.028932

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
M  END
> <Synonyms>
ethylphosphonate

> <Source_Id>
CPD0-1075

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ethylphosphonate

> <Canonical_Smiles>
CCP(=O)(O)O

> <MMDid>
18293

> <Molecular_Formula>
C2H7O3P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.013282

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  END
> <Synonyms>
methylphosphonate

> <Source_Id>
CPD0-1068

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylphosphonate

> <Canonical_Smiles>
CP(=O)(O)O

> <MMDid>
18294

> <Molecular_Formula>
CH5O3P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.997632

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  1  1  0
M  END
> <Synonyms>
phenylphosphonate

> <Source_Id>
CPD0-1078

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylphosphonate

> <Canonical_Smiles>
OP(=O)(O)c1ccccc1

> <MMDid>
18295

> <Molecular_Formula>
C6H7O3P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.013282

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
3-aminopropylphosphonate

> <Source_Id>
CPD0-1077

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-aminopropylphosphonate

> <Canonical_Smiles>
NCCCP(=O)(O)O

> <MMDid>
18296

> <Molecular_Formula>
C3H10NO3P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.039831

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
tricosane

> <Source_Id>
CPD-7947

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tricosane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
18297

> <Molecular_Formula>
C23H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.3756

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
pentacosane

> <Source_Id>
CPD-7944

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pentacosane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
18298

> <Molecular_Formula>
C25H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.4069

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
nonadecane

> <Source_Id>
CPD-7942

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nonadecane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC

> <MMDid>
18299

> <Molecular_Formula>
C19H40

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.313

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Synonyms>
heptacosane

> <Source_Id>
CPD-7939

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
heptacosane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
18300

> <Molecular_Formula>
C27H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.4382

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
heneicosane

> <Source_Id>
CPD-7935

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
heneicosane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
18301

> <Molecular_Formula>
C21H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.3443

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
hexadecane

> <Source_Id>
CPD-8509

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexadecane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC

> <MMDid>
18302

> <Molecular_Formula>
C16H34

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.26605

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Synonyms>
3-methyl-pentadecane

> <Source_Id>
CPD-8515

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methyl-pentadecane

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)CC

> <MMDid>
18303

> <Molecular_Formula>
C16H34

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.26605

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Synonyms>
triacontane

> <Source_Id>
CPD-8514

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontane

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
18304

> <Molecular_Formula>
C30H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.48515

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 17  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 24  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  3
 31 32  1  0
 32 33  2  3
 33 25  1  0
M  END
> <Synonyms>
3-ADP-glycerate

> <Source_Id>
3-ADPGLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-ADP-glycerate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(=O)O)C(O)C3O

> <MMDid>
18305

> <Molecular_Formula>
C13H19N5O13P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.045464

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Synonyms>
2-(alpha-D-mannosyl)-3-phosphoglycerate

> <Source_Id>
ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(alpha-D-mannosyl)-3-phosphoglycerate

> <Canonical_Smiles>
OCC1OC(OC(COP(=O)(O)O)C(=O)O)C(O)C(O)C1O

> <MMDid>
18306

> <Molecular_Formula>
C9H17O12P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.045767

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 28  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
 36 37  2  3
 37 29  1  0
M  END
> <Synonyms>
3-adp-2-phosphoglycerate

> <Source_Id>
3-ADP-2-PHOSPHOGLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-adp-2-phosphoglycerate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC(OP(=O)(O)O)C(=O)O)C(O)C3O

> <MMDid>
18307

> <Molecular_Formula>
C13H20N5O16P3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.011796

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16  8  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Synonyms>
2-O-alpha-mannosyl-D-glycerate

> <Source_Id>
2-O-ALPHA-MANNOSYL-D-GLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-alpha-mannosyl-D-glycerate

> <Canonical_Smiles>
OCC(OC1OC(CO)C(O)C(O)C1O)C(=O)O

> <MMDid>
18308

> <Molecular_Formula>
C9H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.079435

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16  5  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
M  END
> <Synonyms>
ubiquinone-6

> <Source_Id>
UBIQUINONE-30

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ubiquinone-6

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
18309

> <Molecular_Formula>
C39H58O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.43351

$$$$

  SciTegic01210910592D

 63 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  2  3
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  2  0
 60 62  1  0
 62 51  2  3
 62 63  1  0
M  END
> <Synonyms>
ubiquinone-10
Ubiquinone-10

> <Source_Id>
UBIQUINONE-10
M_q10_m

> <Source>
BioCyc
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
ubiquinone-10

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
18310

> <Molecular_Formula>
C59H90O4

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.68391

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 15  2  3
 21 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
M  END
> <Synonyms>
2-methyl-6-solanyl-1,4-benzoquinone

> <Source_Id>
2-METHYL-6-SOLANYL-14-BENZOQUINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methyl-6-solanyl-1,4-benzoquinone

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(O)C=C(C)C1O)C)C)C)C)C)C)C)C)C

> <MMDid>
18311

> <Molecular_Formula>
C52H82O2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
738.63148

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 21  1  0
 28 30  1  0
M  END
> <Synonyms>
2,3-dimethyl-6-phytyl-1,4-benzoquinone

> <Source_Id>
DMPBQ

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-dimethyl-6-phytyl-1,4-benzoquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCc1cc(O)c(C)c(C)c1O)C

> <MMDid>
18312

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 21  1  0
M  END
> <Synonyms>
2-methyl-6-phytyl-1,4-benzoquinone

> <Source_Id>
MPBQ

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methyl-6-phytyl-1,4-benzoquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCc1cc(O)cc(C)c1O)C

> <MMDid>
18313

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 15  2  3
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
M  END
> <Synonyms>
plastoquinone-9
plastoquinol-1

> <Source_Id>
PLASTOQUINONE-9
PLASTOQUINOL-1

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
plastoquinone-9

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(O)C(=C(C)C1O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
18314

> <Molecular_Formula>
C53H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.64713

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8  2  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  6  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <Synonyms>
phylloquinone
Phytonadione

> <Source_Id>
2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE
DB01022

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
phylloquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C

> <MMDid>
18315

> <Molecular_Formula>
C31H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.34978

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
quinaldine

> <Source_Id>
CPD-5944

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quinaldine

> <Canonical_Smiles>
Cc1ccc2ccccc2n1

> <MMDid>
18316

> <Molecular_Formula>
C10H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.073499

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  2  3
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 46  2  3
 53 55  2  0
M  END
> <Synonyms>
plastoquinone

> <Source_Id>
PLASTOQUINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
plastoquinone

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)C(=C(C)C1=O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
18317

> <Molecular_Formula>
C53H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.61583

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  7  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 22  2  3
 24 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 23  1  0
M  END
> <Synonyms>
cypridina luciferin

> <Source_Id>
CYPRIDINA-LUCIFERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cypridina luciferin

> <Canonical_Smiles>
CCC(C)C1=NC2=C(CCCNC(=N)N)NC(=CN2C1=O)c3c[nH]c4ccccc34

> <MMDid>
18318

> <Molecular_Formula>
C22H27N7O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.227708

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
M  END
> <Synonyms>
latia-luciferin

> <Source_Id>
LATIA-LUCIFERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
latia-luciferin

> <Canonical_Smiles>
CC(=COC=O)CCC1=C(C)CCCC1(C)C

> <MMDid>
18319

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13  1  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  2  0
  3 25  1  0
 25 26  2  3
 26 27  1  0
 27  2  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  2  0
M  CHG  2  23  -1  39  -1
M  END
> <Synonyms>
watasenia luciferin

> <Source_Id>
LUCIFERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
watasenia luciferin

> <Canonical_Smiles>
[O-]S(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c5ccc(OS(=O)(=O)[O-])cc5)cc1

> <MMDid>
18320

> <Molecular_Formula>
C26H19N3O9S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
581.055176

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  9 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20  8  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 21  2  3
 23 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 22  1  0
M  END
> <Synonyms>
oxidized cypridina luciferin

> <Source_Id>
OXIDIZED-CYPRIDINA-LUCIFERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oxidized cypridina luciferin

> <Canonical_Smiles>
CCC(C)C(=O)Nc1ncc(nc1CCCNC(=N)N)c2c[nH]c3ccccc23

> <MMDid>
18321

> <Molecular_Formula>
C21H27N7O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.227708

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  4 12  1  0
 12 13  2  3
 13  1  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  2  0
  3 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  2  0
M  CHG  2  23  -1  38  -1
M  END
> <Synonyms>
oxidized watasenia luciferin

> <Source_Id>
OXIDIZED-WATASEMIA-LUCIFERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oxidized watasenia luciferin

> <Canonical_Smiles>
[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(OS(=O)(=O)[O-])cc4)cc1

> <MMDid>
18322

> <Molecular_Formula>
C25H19N3O9S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
569.055176

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  2  3
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 16 18  1  0
M  END
> <Synonyms>
photinus luciferin

> <Source_Id>
PHOTINUS-LUCIFERIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
photinus luciferin

> <Canonical_Smiles>
OC(=O)C1CSC(=N1)c2nc3ccc(O)cc3s2

> <MMDid>
18323

> <Molecular_Formula>
C11H8N2O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.997635

$$$$

  SciTegic01210910592D

 65 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 32  1  0
 40 42  1  0
 42 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  2  0
 38 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  2  0
 51 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 50  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
M  END
> <Synonyms>
dermatan-L-iduronate

> <Source_Id>
DERMATAN-L-IDURONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dermatan-L-iduronate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(O)C1OC2OC(C(OC3OC(CO)C(OS(=O)(=O)O)C(OC4OC(C(O)C(O)C4OS(=O)(=O)O)C(=O)O)C3NC(=O)C)C(O)C2O)C(=O)O

> <MMDid>
18324

> <Molecular_Formula>
C28H44N2O32S3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
32

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.103941

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 28  1  0
 30 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  2  3
 41 42  1  0
 42 43  2  3
 43 35  1  0
  1 44  1  0
M  CHG  1  35   1
M  END
> <Synonyms>
3-acetylpyridine-NAD

> <Source_Id>
CPD-8831

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-acetylpyridine-NAD

> <Canonical_Smiles>
CC(=O)c1ccc[n+](c1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
18325

> <Molecular_Formula>
C22H29N6O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
663.122252

$$$$

  SciTegic01210910592D

 51 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  1  1  0
  6 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  3
 20 21  1  0
 20  5  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  2  3
 30 31  1  0
 31 32  2  3
 32 23  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 38 40  2  3
 40 34  1  0
 36 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  2  0
 43 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 42  1  0
M  END
> <Synonyms>
cibacron blue 3GA
Cibacron Blue

> <Source_Id>
CPD-8829
DB02633

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
cibacron blue 3GA

> <Canonical_Smiles>
Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Nc5nc(Cl)nc(Nc6ccccc6S(=O)(=O)O)n5)c(c4)S(=O)(=O)O)cc1S(=O)(=O)O

> <MMDid>
18326

> <Molecular_Formula>
C29H20ClN7O11S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.00714871

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
M  END
> <Synonyms>
cis-benzene dihydrodiol

> <Source_Id>
CPD-8825

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-benzene dihydrodiol

> <Canonical_Smiles>
OC1C=CC=CC1O

> <MMDid>
18327

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  2  3
M  END
> <Synonyms>
cis-toluene dihydrodiol

> <Source_Id>
CPD-8824

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-toluene dihydrodiol

> <Canonical_Smiles>
CC1=CC(O)C(O)C=C1

> <MMDid>
18328

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  3  1  0
M  END
> <Synonyms>
cis-ethylbenzene dihydrodiol

> <Source_Id>
CPD-8823

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-ethylbenzene dihydrodiol

> <Canonical_Smiles>
CCC1=CC(O)C(O)C=C1

> <MMDid>
18329

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  1  2  3
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  9  1  0
  8  1  1  0
M  END
> <Synonyms>
cis-phenanthrene dihydrodiol

> <Source_Id>
CPD-8821

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-phenanthrene dihydrodiol

> <Canonical_Smiles>
OC1C=Cc2c(ccc3ccccc23)C1O

> <MMDid>
18330

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12  1  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  9  1  0
M  END
> <Synonyms>
cis-anthracene dihydrodiol

> <Source_Id>
CPD-8820

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-anthracene dihydrodiol

> <Canonical_Smiles>
OC1C=Cc2cc3ccccc3cc2C1O

> <MMDid>
18331

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <Synonyms>
2,2'-dipyridyl
2,2'-bipyridyl

> <Source_Id>
CPD-8819
22-BIPYRIDYL

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2,2'-dipyridyl

> <Canonical_Smiles>
c1ccc(nc1)c2ccccn2

> <MMDid>
18332

> <Molecular_Formula>
C10H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.068748

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  6 11  2  3
 11 12  1  0
 12 13  2  3
 13  4  1  0
  3 14  2  3
 14 15  1  0
 15 16  2  3
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 14  1  0
 18 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 17  1  0
 21 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  2  0
 28 33  1  0
 33 34  2  3
 34 25  1  0
M  END
> <Synonyms>
bathophenanthroline sulfonate

> <Source_Id>
CPD-8818

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bathophenanthroline sulfonate

> <Canonical_Smiles>
OS(=O)(=O)c1ccc(cc1)c2ccnc3c2ccc4c(ccnc34)c5cccc(c5)S(=O)(=O)O

> <MMDid>
18333

> <Molecular_Formula>
C24H16N2O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.04498

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
 10 11  1  0
M  CHG  1   3  -1
M  END
> <Synonyms>
2,6-dihydroxybenzoate

> <Source_Id>
CPD-8816

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,6-dihydroxybenzoate

> <Canonical_Smiles>
Oc1cccc(O)c1C(=O)[O-]

> <MMDid>
18334

> <Molecular_Formula>
C7H5O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
153.018236

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
M  END
> <Synonyms>
2,4-dihydroxybenzoate
2,4-Dihydroxybenzoic Acid

> <Source_Id>
CPD-8815
DB02839

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2,4-dihydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(O)cc1O

> <MMDid>
18335

> <Molecular_Formula>
C7H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.02661

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  2  0
  4  9  1  0
  9 10  2  3
 10  1  1  0
 10 11  1  0
 11 12  2  3
 12 13  2  0
  3 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  2  0
 17 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 16  1  0
 23 26  1  0
 26 27  2  3
 27 28  2  0
M  END
> <Synonyms>
4,4'-diisothiocyanostilbene-2,2'-disulfonate

> <Source_Id>
CPD-8783

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4'-diisothiocyanostilbene-2,2'-disulfonate

> <Canonical_Smiles>
OS(=O)(=O)c1cc(ccc1C=Cc2ccc(cc2S(=O)(=O)O)N=C=S)N=C=S

> <MMDid>
18336

> <Molecular_Formula>
C16H10N2O6S4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.942172

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  1  12  -1
M  END
> <Synonyms>
2-hydroxy-6-oxohepta-2,4-dienoate

> <Source_Id>
CPD-8782

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-6-oxohepta-2,4-dienoate

> <Canonical_Smiles>
CC(=O)C(=CC=C(O)C(=O)[O-])C

> <MMDid>
18337

> <Molecular_Formula>
C8H9O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
169.049536

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
M  END
> <Synonyms>
2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate

> <Source_Id>
CPD-8781

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate

> <Canonical_Smiles>
CC(=CC=C(O)C(=O)O)C=O

> <MMDid>
18338

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9  3  1  0
M  END
> <Synonyms>
3-fluorobenzaldehyde

> <Source_Id>
CPD-8780

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-fluorobenzaldehyde

> <Canonical_Smiles>
Fc1cccc(C=O)c1

> <MMDid>
18339

> <Molecular_Formula>
C7H5FO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.0324432

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
4-oxalocrotonate (enol form)
2-hydroxymuconate

> <Source_Id>
CPD-8720
2-HYDROXYMUCONATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-oxalocrotonate (enol form)

> <Canonical_Smiles>
OC(=O)C=CC=C(O)C(=O)O

> <MMDid>
18340

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 16  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 12  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38  1  2  3
 32  1  1  0
M  END
> <Synonyms>
8alpha-(N(3)-histidyl)riboflavin

> <Source_Id>
CPD-8703

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8alpha-(N(3)-histidyl)riboflavin

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2cc1Cn4cnc(CC(N)C(=O)O)c4

> <MMDid>
18341

> <Molecular_Formula>
C23H27N7O8

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.192113

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  3
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
M  END
> <Synonyms>
acivicin

> <Source_Id>
CPD0-1036

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acivicin

> <Canonical_Smiles>
NC(C1CC(=NO1)Cl)C(=O)O

> <MMDid>
18342

> <Molecular_Formula>
C5H7ClN2O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.01452071

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Synonyms>
thiourea dioxide

> <Source_Id>
CPD0-1038

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiourea dioxide

> <Canonical_Smiles>
NC(=N)S(=O)O

> <MMDid>
18343

> <Molecular_Formula>
CH4N2O2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.999349

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9  2  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
  1 20  2  0
M  CHG  1   7   1
M  END
> <Synonyms>
7-methylinosine

> <Source_Id>
CPD0-1040

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-methylinosine

> <Canonical_Smiles>
Cn1c[n+](C2OC(CO)C(O)C2O)c3NC=NC(=O)c13

> <MMDid>
18344

> <Molecular_Formula>
C11H15N4O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
283.104795

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  1  1  0
  3  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10  2  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 12  1  0
  1 21  2  0
M  CHG  1   8   1
M  END
> <Synonyms>
7-methylguanosine

> <Source_Id>
CPD0-1041

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-methylguanosine

> <Canonical_Smiles>
Cn1c[n+](C2OC(CO)C(O)C2O)c3NC(=NC(=O)c13)N

> <MMDid>
18345

> <Molecular_Formula>
C11H16N5O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
298.115694

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11  3  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 12  1  0
 19 20  1  0
M  END
> <Synonyms>
1-methylinosine

> <Source_Id>
CPD0-1042

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-methylinosine

> <Canonical_Smiles>
CN1C=Nc2c(ncn2C3OC(CO)C(O)C3O)C1=O

> <MMDid>
18346

> <Molecular_Formula>
C11H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.096421

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  3
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  0
 19 20  1  0
  1 21  2  0
M  END
> <Synonyms>
1-methylguanosine

> <Source_Id>
CPD0-1043

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-methylguanosine

> <Canonical_Smiles>
CN1C(=Nc2c(ncn2C3OC(CO)C(O)C3O)C1=O)N

> <MMDid>
18347

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  2  3
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 11  2  3
M  END
> <Synonyms>
formycin B

> <Source_Id>
CPD0-1045

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
formycin B

> <Canonical_Smiles>
OCC1OC(C(O)C1O)C2=NN=C3C(=O)N=CN=C23

> <MMDid>
18348

> <Molecular_Formula>
C10H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.065121

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12  5  1  0
M  END
> <Synonyms>
2,4,6-trimethylphenylglyoxal

> <Source_Id>
CPD0-1061

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6-trimethylphenylglyoxal

> <Canonical_Smiles>
Cc1cc(C)c(C(=O)C=O)c(C)c1

> <MMDid>
18349

> <Molecular_Formula>
C11H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.08373

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
N-methylalanine

> <Source_Id>
CPD0-1058

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methylalanine

> <Canonical_Smiles>
CNC(C)C(=O)O

> <MMDid>
18350

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 26  1  0
M  END
> <Synonyms>
UDP-[3-F]galactofuranose

> <Source_Id>
CPD0-1053

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-[3-F]galactofuranose

> <Canonical_Smiles>
OCC(O)C1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C1F

> <MMDid>
18351

> <Molecular_Formula>
C15H23FN2O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.0506902

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
N-methylvaline

> <Source_Id>
CPD0-1059

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methylvaline

> <Canonical_Smiles>
CNC(C(C)C)C(=O)O

> <MMDid>
18352

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 10  1  0
 10 19  1  0
 19 20  1  0
  1 21  1  0
M  END
> <Synonyms>
psicofuranine

> <Source_Id>
CPD0-1033

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
psicofuranine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3(CO)OC(CO)C(O)C3O

> <MMDid>
18353

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
etheroleate

> <Source_Id>
CPD-8690

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
etheroleate

> <Canonical_Smiles>
CCCCC=COC=CC=CCCCCCCCC(=O)O

> <MMDid>
18354

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 79 83  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
  2 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 58  1  0
 65 66  1  0
 60 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 69  1  0
 76 78  1  0
 78 79  1  0
M  END
> <Synonyms>
crocetin neapolitanose gentiobiosyl ester

> <Source_Id>
CPD-8688

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin neapolitanose gentiobiosyl ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC3OC(CO)C(O)C(O)C3O)C=CC=C(C)C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O

> <MMDid>
18355

> <Molecular_Formula>
C50H74O29

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1138.431585

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
alpha-ketol

> <Source_Id>
CPD-8683

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-ketol

> <Canonical_Smiles>
CCCCCC=CCC(=O)C(O)CCCCCCCC(=O)O

> <MMDid>
18356

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  9  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
9,10-EOT

> <Source_Id>
CPD-8682

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-EOT

> <Canonical_Smiles>
CCC=CCC=CC=C1OC1CCCCCCCC(=O)O

> <MMDid>
18357

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  9  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
9,10-EOD

> <Source_Id>
CPD-8681

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-EOD

> <Canonical_Smiles>
CCCCCC=CC=C1OC1CCCCCCCC(=O)O

> <MMDid>
18358

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
colneleate

> <Source_Id>
CPD-8679

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
colneleate

> <Canonical_Smiles>
CCCCCC=CC=COC=CCCCCCCC(=O)O

> <MMDid>
18359

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
9-HPOT

> <Source_Id>
CPD-8678

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-HPOT

> <Canonical_Smiles>
CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO

> <MMDid>
18360

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
9-HPOD

> <Source_Id>
CPD-8677

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-HPOD

> <Canonical_Smiles>
CCCCCC=CC=CC(CCCCCCCC(=O)O)OO

> <MMDid>
18361

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
colnelenate

> <Source_Id>
CPD-8680

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
colnelenate

> <Canonical_Smiles>
CCC=CCC=CC=COC=CCCCCCCC(=O)O

> <MMDid>
18362

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
M  END
> <Synonyms>
3-buten-2-one
but-3-en-2-one

> <Source_Id>
CPD-8760
CPD-8847

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-buten-2-one

> <Canonical_Smiles>
CC(=O)C=C

> <MMDid>
18363

> <Molecular_Formula>
C4H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.041865

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 18  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
miraxanthin V

> <Source_Id>
CPD-8659

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
miraxanthin V

> <Canonical_Smiles>
OC(=O)C1CC(=CC=[NH+]CCc2ccc(O)c(O)c2)C=C(N1)C(=O)O

> <MMDid>
18364

> <Molecular_Formula>
C17H19N2O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
347.124862

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
bromohydrin of isopentenyl pyrophosphate
(S)-4-Bromo-3-Hydroxy-3-Methylbutyl Diphosphate
4-Bromo-3-Hydroxy-3-Methyl Butyl Diphosphate

> <Source_Id>
CPD0-1025
DB02480
DB04170

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
bromohydrin of isopentenyl pyrophosphate

> <Canonical_Smiles>
CC(O)(CBr)CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
18365

> <Molecular_Formula>
C5H13BrO8P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.9269066

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
(R)-beta-lysine
(3S)-3,6-diaminohexanoate

> <Source_Id>
CPD0-1032
CPD-233

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R)-beta-lysine

> <Canonical_Smiles>
NCCCC(N)CC(=O)O

> <MMDid>
18366

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  1  1  0
 16 17  1  0
M  END
> <Synonyms>
alpha-D-glucose 1-methylene-phosphonate

> <Source_Id>
CPD0-1029

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-glucose 1-methylene-phosphonate

> <Canonical_Smiles>
OCC1OC(OCP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
18367

> <Molecular_Formula>
C7H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.045372

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  3  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
ebelactone B

> <Source_Id>
CPD-8226

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ebelactone B

> <Canonical_Smiles>
CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1CC

> <MMDid>
18368

> <Molecular_Formula>
C21H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.26136

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
M  END
> <Synonyms>
limonene-1,2-diol

> <Source_Id>
CPD-8222

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
limonene-1,2-diol

> <Canonical_Smiles>
CC(=C)C1CCC(C)(O)C(O)C1

> <MMDid>
18369

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11  2  1  0
M  END
> <Synonyms>
limonene-1,2-epoxide
D-Limonene 1,2-Epoxide

> <Source_Id>
CPD-8221
DB02924

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
limonene-1,2-epoxide

> <Canonical_Smiles>
CC(=C)C1CCC2(C)OC2C1

> <MMDid>
18370

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
M  END
> <Synonyms>
N2-,6-disulfo-D-glucosamine

> <Source_Id>
CPD-8206

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-,6-disulfo-D-glucosamine

> <Canonical_Smiles>
OC(COS(=O)(=O)O)C(O)C(O)C(NS(=O)(=O)O)C=O

> <MMDid>
18371

> <Molecular_Formula>
C6H13NO11S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.993006

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
bis-D-fructos 2',1:2,1'-dianhydride
alpha-D-fructofuranose beta-D-fructofuranose 1,2':1,2'-dianhydride

> <Source_Id>
CPD-8197
ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
bis-D-fructos 2',1:2,1'-dianhydride

> <Canonical_Smiles>
OCC1OC2(COC3(CO2)OC(CO)C(O)C3O)C(O)C1O

> <MMDid>
18372

> <Molecular_Formula>
C12H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.10565

$$$$

  SciTegic01210910592D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 29  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  0
 46 49  2  3
 49 43  1  0
 49 50  1  0
 50 51  1  0
 45 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 27  2  3
 57 59  1  0
 59 26  1  0
 59 60  1  0
 55 61  1  0
 61 62  1  0
 61 63  2  3
 63 53  1  0
 63 64  1  0
 64 65  2  0
M  CHG  1  30  -1
M  END
> <Synonyms>
pheophytin b

> <Source_Id>
CPD-8178

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pheophytin b

> <Canonical_Smiles>
CCC1=C(C=O)C2=NC1=CC3=C(C)C4C(=O)C(C(=O)OC)C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
18373

> <Molecular_Formula>
C55H71N4O6

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
883.536812

$$$$

  SciTegic01210910592D

 64 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 29  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 46 48  2  3
 48 43  1  0
 48 49  1  0
 49 50  1  0
 45 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 27  1  0
 56 58  1  0
 58 26  2  3
 58 59  1  0
 54 60  1  0
 60 61  1  0
 60 62  2  3
 62 52  1  0
 62 63  1  0
 63 64  2  0
M  CHG  2  36  -1  57  -1
M  END
> <Synonyms>
protochlorophyll a

> <Source_Id>
CPD-8177

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
protochlorophyll a

> <Canonical_Smiles>
CCC1=C(C)C2=NC1=CC3=C(C)C4=C([O-])C(C(=O)OC)C(=C5[N-]C(=CC6=NC(=C2)C(=C6C)C=C)C(=C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C4=N3

> <MMDid>
18374

> <Molecular_Formula>
C55H70N4O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
866.533523

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 48  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  2  0
 50 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  2  3
 63 59  1  0
 61 64  1  0
 64 65  1  0
 64 66  2  3
 66 67  1  0
 67 68  2  3
 68 60  1  0
M  END
> <Synonyms>
delta5-eicosenoyl-CoA

> <Source_Id>
CPD-8171

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta5-eicosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)P(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18375

> <Molecular_Formula>
C41H72N7O16P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1043.396915

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
M  CHG  2   3   1   5  -1
M  END
> <Synonyms>
3-nitro-2-butanol

> <Source_Id>
CPD-8151

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitro-2-butanol

> <Canonical_Smiles>
CC(O)C(C)[N+](=O)[O-]

> <MMDid>
18376

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
M  CHG  2   3   1   5  -1
M  END
> <Synonyms>
2-nitro-1-propanol

> <Source_Id>
CPD-8150

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-nitro-1-propanol

> <Canonical_Smiles>
CC(CO)[N+](=O)[O-]

> <MMDid>
18377

> <Molecular_Formula>
C3H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.042594

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  2   4   1   5  -1
M  END
> <Synonyms>
2-nitroethanol

> <Source_Id>
CPD-8149

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-nitroethanol

> <Canonical_Smiles>
OCC[N+](=O)[O-]

> <MMDid>
18378

> <Molecular_Formula>
C2H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
91.026944

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
nitrocyclopentane

> <Source_Id>
CPD-8148

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitrocyclopentane

> <Canonical_Smiles>
[O-][N+](=O)C1CCCC1

> <MMDid>
18379

> <Molecular_Formula>
C5H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.063329

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
3-nitro-1-propionate

> <Source_Id>
CPD-8147

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitro-1-propionate

> <Canonical_Smiles>
OC(=O)CCN(=O)O

> <MMDid>
18380

> <Molecular_Formula>
C3H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.029684

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  CHG  2   2   1   3  -1
M  END
> <Synonyms>
1-nitrohexane

> <Source_Id>
CPD-8146

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-nitrohexane

> <Canonical_Smiles>
CCCCCC[N+](=O)[O-]

> <MMDid>
18381

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
M  CHG  2   2   1   4  -1
M  END
> <Synonyms>
1-nitrobutane

> <Source_Id>
CPD-8145

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-nitrobutane

> <Canonical_Smiles>
CCCC[N+](=O)[O-]

> <MMDid>
18382

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   2   1   3  -1
M  END
> <Synonyms>
1-nitropentane

> <Source_Id>
CPD-8140

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-nitropentane

> <Canonical_Smiles>
CCCCC[N+](=O)[O-]

> <MMDid>
18383

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
M  CHG  2   2   1   4  -1
M  END
> <Synonyms>
nitrocyclohexane

> <Source_Id>
CPD-8139

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitrocyclohexane

> <Canonical_Smiles>
[O-][N+](=O)C1CCCCC1

> <MMDid>
18384

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
M  CHG  2   2   1   3  -1
M  END
> <Synonyms>
nitromethane

> <Source_Id>
CPD-8133

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitromethane

> <Canonical_Smiles>
C[N+](=O)[O-]

> <MMDid>
18385

> <Molecular_Formula>
CH3NO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
61.016379

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
M  END
> <Synonyms>
thiophenol

> <Source_Id>
CPD-8132

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiophenol

> <Canonical_Smiles>
Sc1ccccc1

> <MMDid>
18386

> <Molecular_Formula>
C6H6S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.019021

$$$$

  SciTegic01210910592D

 56 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  2  3
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  3
 14  6  1  0
  3 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 40 41  2  3
 41 33  1  0
 32 42  1  0
 42 43  2  3
 43 44  1  0
 44 31  2  3
 43 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 45  1  0
  1 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 51  1  0
M  CHG  6   3   1  10   1  11  -1  31   1  37   1  38  -1
M  END
> <Synonyms>
nitroblue tetrazolium

> <Source_Id>
CPD-8129

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitroblue tetrazolium

> <Canonical_Smiles>
COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccccc4)c5ccc(c(OC)c5)[n+]6nc(nn6c7ccc(cc7)[N+](=O)[O-])c8ccccc8

> <MMDid>
18387

> <Molecular_Formula>
C40H30N10O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
746.236078

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  2   7   1   8  -1
M  END
> <Synonyms>
3-nitro-2-pentanol

> <Source_Id>
CPD-8128

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitro-2-pentanol

> <Canonical_Smiles>
CCC(C(C)O)[N+](=O)[O-]

> <MMDid>
18388

> <Molecular_Formula>
C5H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.073894

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  2   4   1   5  -1
M  END
> <Synonyms>
1-nitropropane

> <Source_Id>
CPD-8127

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-nitropropane

> <Canonical_Smiles>
CCC[N+](=O)[O-]

> <MMDid>
18389

> <Molecular_Formula>
C3H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.047679

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 15  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 19 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
M  END
> <Synonyms>
6-O-beta-D-glucosyl-6-hydroxyflavone

> <Source_Id>
CPD-8143

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-beta-D-glucosyl-6-hydroxyflavone

> <Canonical_Smiles>
OCC1OC(Oc2ccc3OC(=CC(=O)c3c2)c4ccccc4)C(O)C(O)C1O

> <MMDid>
18390

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
1-deoxygalactonojirimycin
1,5-dideoxy-1,5-imino-D-galactitol
1-deoxynojirimycin
1-Deoxynojirimycin
1,5-Dideoxy-1,5-Imino-D-Mannitol

> <Source_Id>
CPD-8072
15-DIDEOXY-15-IMINO-D-GALACTITOL
1-DEOXYNOJIRIMYCIN
DB03206
DB03955

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
1-deoxygalactonojirimycin

> <Canonical_Smiles>
OCC1NCC(O)C(O)C1O

> <MMDid>
18391

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 12  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  2  3
 31 23  1  0
 30 32  1  0
M  END
> <Synonyms>
quercetin 3-O-rhamnoside
quercitrin

> <Source_Id>
CPD-8013
QUERCITRIN

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
quercetin 3-O-rhamnoside

> <Canonical_Smiles>
CC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)C(O)C(O)C1O

> <MMDid>
18392

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  1  1  0
M  END
> <Synonyms>
calystegine A3

> <Source_Id>
CPD-8001

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
calystegine A3

> <Canonical_Smiles>
OC1CC2CCC(O)(N2)C1O

> <MMDid>
18393

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  1 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <Synonyms>
littorine

> <Source_Id>
CPD-7996

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
littorine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)C(O)Cc3ccccc3

> <MMDid>
18394

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
hygrine

> <Source_Id>
CPD-7995

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hygrine

> <Canonical_Smiles>
CN1CCCC1CC(=O)C

> <MMDid>
18395

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
1,6-diaminohexane
1,6-Diaminohexane

> <Source_Id>
CPD-7992
DB03260

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1,6-diaminohexane

> <Canonical_Smiles>
NCCCCCCN

> <MMDid>
18396

> <Molecular_Formula>
C6H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.131348

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
2-methylvaleryl-CoA

> <Source_Id>
CPD-7991

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methylvaleryl-CoA

> <Canonical_Smiles>
CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18397

> <Molecular_Formula>
C27H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.18838

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  1  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 12  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  2  0
M  END
> <Synonyms>
streptothricin F

> <Source_Id>
CPD-9011

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
streptothricin F

> <Canonical_Smiles>
NCCCC(N)CC(=O)NC1C(O)C(OC(=O)N)C(O)OC1NC2=NC3C(N2)C(O)CNC3=O

> <MMDid>
18398

> <Molecular_Formula>
C18H32N8O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.234312

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  1  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Synonyms>
Nbeta-acetylstreptothricin F

> <Source_Id>
CPD-9012

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nbeta-acetylstreptothricin F

> <Canonical_Smiles>
CC(=O)NC(CCCN)CC(=O)NC1C(O)C(OC(=O)N)C(O)OC1NC2=NC3C(N2)C(O)CNC3=O

> <MMDid>
18399

> <Molecular_Formula>
C20H34N8O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.244877

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 14  1  0
  1 23  1  0
M  END
> <Synonyms>
6-O-galloylglucose

> <Source_Id>
CPD-8948

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-galloylglucose

> <Canonical_Smiles>
OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O

> <MMDid>
18400

> <Molecular_Formula>
C13H16O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.07435

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
chlorosuccinate

> <Source_Id>
CPD-8933

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chlorosuccinate

> <Canonical_Smiles>
OC(=O)CC(Cl)C(=O)O

> <MMDid>
18401

> <Molecular_Formula>
C4H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.98763771

$$$$

  SciTegic01210910592D

 18 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 12 14  1  0
 14  7  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
M  END
> <Synonyms>
17-oxosparteine

> <Source_Id>
CPD-8919

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-oxosparteine

> <Canonical_Smiles>
O=C1C2CC(CN3CCCCC23)C4CCCCN14

> <MMDid>
18402

> <Molecular_Formula>
C15H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.188863

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 18  1  0
M  END
> <Synonyms>
13alpha-tigloyloxylupanine
13-(2-methylcrotonoyl)oxylupinine

> <Source_Id>
CPD-8918
13-2-METHYLCROTONOYLOXYLUPININE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
13alpha-tigloyloxylupanine

> <Canonical_Smiles>
CC=C(C)C(=O)OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1

> <MMDid>
18403

> <Molecular_Formula>
C20H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.225643

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0 15
M  CHG  1   1   1
M  END
> <Synonyms>
ammonium persulfate
(NH4)2SO4

> <Source_Id>
CPD-8916
NH42SO4

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
ammonium persulfate

> <Canonical_Smiles>
[N+]

> <MMDid>
18404

> <Molecular_Formula>
N

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
14.003623

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole

> <Source_Id>
CPD-9005

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cncc2NC(=O)O

> <MMDid>
18405

> <Molecular_Formula>
C9H14N3O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.046769

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
4-(glutamylamino) butanoate

> <Source_Id>
CPD-9000

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(glutamylamino) butanoate

> <Canonical_Smiles>
NC(CCC(=O)NCCCC(=O)O)C(=O)O

> <MMDid>
18406

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Sn  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15  5  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 16  2  3
  5 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
(+)-(1R,2R)-1,2-diphenylethane-1,2-diol

> <Source_Id>
CPD-8985

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-(1R,2R)-1,2-diphenylethane-1,2-diol

> <Canonical_Smiles>
CCCC[Sn]1(CCCC)OC(C(O1)c2ccccc2)c3ccccc3

> <MMDid>
18407

> <Molecular_Formula>
C22H30O2Sn

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1267766

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  2  3
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  2  3
M  END
> <Synonyms>
cis-stilbene oxide

> <Source_Id>
CPD-8984

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-stilbene oxide

> <Canonical_Smiles>
O1C(C1c2ccccc2)c3ccccc3

> <MMDid>
18408

> <Molecular_Formula>
C14H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.088815

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  3  2  3
M  END
> <Synonyms>
2-nitrobenzaldehyde

> <Source_Id>
CPD-9059

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-nitrobenzaldehyde

> <Canonical_Smiles>
ON(=O)c1ccccc1C=O

> <MMDid>
18409

> <Molecular_Formula>
C7H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.034769

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <Synonyms>
beta-alanine amide

> <Source_Id>
CPD-8981

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-alanine amide

> <Canonical_Smiles>
NCCC(=O)N

> <MMDid>
18410

> <Molecular_Formula>
C3H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.063663

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
Nalpha-acetyl-L-asparagine

> <Source_Id>
CPD-8980

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Nalpha-acetyl-L-asparagine

> <Canonical_Smiles>
CC(=O)NC(CC(=O)N)C(=O)O

> <MMDid>
18411

> <Molecular_Formula>
C6H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.064058

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <Synonyms>
succinamate
succanimate

> <Source_Id>
CPD-8979
CPD-3626

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
succinamate

> <Canonical_Smiles>
NC(=O)CCC(=O)O

> <MMDid>
18412

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
M  END
> <Synonyms>
ethylphosphate
Ethyl Dihydrogen Phosphate

> <Source_Id>
CPD-8978
DB03822

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
ethylphosphate

> <Canonical_Smiles>
CCOP(=O)(O)O

> <MMDid>
18413

> <Molecular_Formula>
C2H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.008197

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  3
 12  4  1  0
  5 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 23 13  1  0
M  END
> <Synonyms>
3,4,5,3',4',5'-hexahydroxydiphenate

> <Source_Id>
CPD-8976

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4,5,3',4',5'-hexahydroxydiphenate

> <Canonical_Smiles>
OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2C(=O)O

> <MMDid>
18414

> <Molecular_Formula>
C14H10O10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.0274

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <Synonyms>
dimethylthiophosphate
DIMETHYL THIOPHOSPHATE

> <Source_Id>
CPD-8974
DB04687

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dimethylthiophosphate

> <Canonical_Smiles>
COP(=S)(O)OC

> <MMDid>
18415

> <Molecular_Formula>
C2H7O3PS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.985353

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  2  3
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  2  0
M  END
> <Synonyms>
allopurinol
Allopurinol

> <Source_Id>
CPD-9024
DB00437

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
allopurinol

> <Canonical_Smiles>
O=C1N=CN=C2NNC=C12

> <MMDid>
18416

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  5  7  2  0
M  CHG  2   2  -1   6  -1
M  END
> <Synonyms>
metabisulfite

> <Source_Id>
CPD-7987

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
metabisulfite

> <Canonical_Smiles>
[O-]S(=O)S(=O)(=O)[O-]

> <MMDid>
18417

> <Molecular_Formula>
O5S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
143.917619

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
linoleoyl ethanolamide

> <Source_Id>
CPD6666-4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
linoleoyl ethanolamide

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)NCCO

> <MMDid>
18418

> <Molecular_Formula>
C20H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.282429

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  7  1  0
M  END
> <Synonyms>
3-fluorotyrosine

> <Source_Id>
CPD0-923

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-fluorotyrosine

> <Canonical_Smiles>
NC(Cc1ccc(O)c(F)c1)C(=O)O

> <MMDid>
18419

> <Molecular_Formula>
C9H10FNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.0644722

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  1  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 11 16  1  0
 16 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  3
 21 22  1  0
 22  4  2  3
 10  3  1  0
M  END
> <Synonyms>
oripavine

> <Source_Id>
CPD-7713

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oripavine

> <Canonical_Smiles>
COC1=CC=C2C3Cc4ccc(O)c5OC1C2(CCN3C)c45

> <MMDid>
18420

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19  4  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
 20 14  1  0
 20 22  1  0
 22 12  2  3
 22  6  1  0
M  END
> <Synonyms>
neopinone

> <Source_Id>
CPD-7712

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neopinone

> <Canonical_Smiles>
COc1ccc2CC3N(C)CCC45C(Oc1c24)C(=O)CC=C35

> <MMDid>
18421

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  3
 12 13  1  0
 13  5  2  3
  8 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22  4  1  0
 21 23  2  3
 23 15  1  0
 23  6  1  0
M  END
> <Synonyms>
thebaine

> <Source_Id>
CPD-7710

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thebaine

> <Canonical_Smiles>
COC1=CC=C2C3Cc4ccc(OC)c5OC1C2(CCN3C)c45

> <MMDid>
18422

> <Molecular_Formula>
C19H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.152144

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
D-erythro-3,5-diaminohexanoate
(3S,5S)-3,5-diaminohexanoate

> <Source_Id>
CPD-7703
CPD-1067

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-erythro-3,5-diaminohexanoate

> <Canonical_Smiles>
CC(N)CC(N)CC(=O)O

> <MMDid>
18423

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  END
> <Synonyms>
D-penicillamine

> <Source_Id>
CPD-7702

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-penicillamine

> <Canonical_Smiles>
CC(C)(S)C(N)C(=O)O

> <MMDid>
18424

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  3
 55 56  1  0
 55 57  1  0
 57 58  2  3
 58 52  1  0
M  END
> <Synonyms>
4-hydroxyphenylacetyl-CoA

> <Source_Id>
4-HYDROXYPHENYLACETYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxyphenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccc(O)cc4

> <MMDid>
18425

> <Molecular_Formula>
C29H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.151995

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
M  END
> <Synonyms>
validamine

> <Source_Id>
CPD-7301

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
validamine

> <Canonical_Smiles>
NC1CC(CO)C(O)C(O)C1O

> <MMDid>
18426

> <Molecular_Formula>
C7H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.100109

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
5-methylthiodeoxyribose-1-phosphate

> <Source_Id>
CPD-7298

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methylthiodeoxyribose-1-phosphate

> <Canonical_Smiles>
CSCC1OC(CC1O)OP(=O)(O)O

> <MMDid>
18427

> <Molecular_Formula>
C6H13O6PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.017048

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
3-epihydroxy-2'-deoxymugineic acid

> <Source_Id>
CPD-7291

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-epihydroxy-2'-deoxymugineic acid

> <Canonical_Smiles>
OC(CCNC(CCN1CC(O)C1C(=O)O)C(=O)O)C(=O)O

> <MMDid>
18428

> <Molecular_Formula>
C12H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.121968

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
3-epihydroxymugineic acid

> <Source_Id>
CPD-7289

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-epihydroxymugineic acid

> <Canonical_Smiles>
OC(CN1CC(O)C1C(=O)O)C(NCCC(O)C(=O)O)C(=O)O

> <MMDid>
18429

> <Molecular_Formula>
C12H20N2O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.116883

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 16  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
 15  2  1  0
M  END
> <Synonyms>
cholest-5-ene-3beta,7alpha,27-triol
7-alpha,27-dihydroxycholesterol

> <Source_Id>
CPD-7288
7-ALPHA27-DIHYDROXYCHOLESTEROL

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cholest-5-ene-3beta,7alpha,27-triol

> <Canonical_Smiles>
CC(CO)CCCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18430

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
 15  2  1  0
M  END
> <Synonyms>
cholest-5-ene-3beta,27-diol
27-hydroxycholesterol

> <Source_Id>
CPD-7287
27-HYDROXYCHOLESTEROL

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cholest-5-ene-3beta,27-diol

> <Canonical_Smiles>
CC(CO)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18431

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 16  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
 15  2  1  0
M  END
> <Synonyms>
cholest-5-ene-3beta,7alpha,25-triol

> <Source_Id>
CPD-7286

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cholest-5-ene-3beta,7alpha,25-triol

> <Canonical_Smiles>
CC(CCCC(C)(C)O)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18432

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
 15  2  1  0
M  END
> <Synonyms>
cholest-5-ene-3beta,25-diol
25-hydroxycholesterol

> <Source_Id>
CPD-7285
CPD-7241

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cholest-5-ene-3beta,25-diol

> <Canonical_Smiles>
CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18433

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 35  1  0
 35 43  1  0
M  END
> <Synonyms>
capsanthin

> <Source_Id>
CAPSANTHIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
capsanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC(=O)C2(C)CC(O)CC2(C)C

> <MMDid>
18434

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
  8 16  1  0
  2 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 37  1  0
 37 45  1  0
M  END
> <Synonyms>
capsorubin

> <Source_Id>
CAPSORUBIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
capsorubin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=C(C)C(=O)C1(C)CC(O)CC1(C)C)C=CC=C(C)C=CC(=O)C2(C)CC(O)CC2(C)C

> <MMDid>
18435

> <Molecular_Formula>
C41H58O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.43351

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17  5  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 20  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <Synonyms>
dermatan sulfate disaccharide

> <Source_Id>
CPD-7276

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dermatan sulfate disaccharide

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)O)C1OC2OC(C(O)C(O)C2OS(=O)(=O)O)C(=O)O

> <MMDid>
18436

> <Molecular_Formula>
C14H23NO18S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.035661

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6  2  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17  2  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 14  1  0
 20 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
M  END
> <Synonyms>
12-alpha-hydroxy-3 oxochola-4,6-dienoate

> <Source_Id>
CPD-7274

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-alpha-hydroxy-3 oxochola-4,6-dienoate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CC(O)C12C

> <MMDid>
18437

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14  6  1  0
M  END
> <Synonyms>
D-dopachrome
L-dopachrome

> <Source_Id>
CPD-7272
L-DOPACHROME

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-dopachrome

> <Canonical_Smiles>
OC(=O)C1NC2=CC(=O)C(=O)CC2=C1

> <MMDid>
18438

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.037509

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
  8  2  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  3  1  0
 15 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
M  CHG  1  37  -1
M  END
> <Synonyms>
5-beta-scymnol sulfate

> <Source_Id>
5-BETA-SCYMNOL-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-beta-scymnol sulfate

> <Canonical_Smiles>
CC(CCC(O)C(CO)COS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
18439

> <Molecular_Formula>
C27H47O9S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
547.293532

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  2  1  0
 19 12  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
M  END
> <Synonyms>
5-beta-scymnol

> <Source_Id>
5-BETA-SCYMNOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-beta-scymnol

> <Canonical_Smiles>
CC(CCC(O)C(CO)CO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
18440

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 53  1  0
M  END
> <Synonyms>
phenylglyoxylyl-CoA

> <Source_Id>
CPD-7242

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylglyoxylyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c4ccccc4

> <MMDid>
18441

> <Molecular_Formula>
C29H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.136345

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
(24S)-24-hydroxycholesterol

> <Source_Id>
CPD-7239

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(24S)-24-hydroxycholesterol

> <Canonical_Smiles>
CC(C)C(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18442

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 15  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
 14  2  1  0
M  END
> <Synonyms>
5-beta-cholestane-3-alpha,7-alpha-diol

> <Source_Id>
CPD-7238

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-beta-cholestane-3-alpha,7-alpha-diol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18443

> <Molecular_Formula>
C27H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  6  2  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18  2  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 15  1  0
 21 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
7-alpha,12-alpha dihydroxycholest-4-en-3-one

> <Source_Id>
CPD-7237

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-alpha,12-alpha dihydroxycholest-4-en-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C

> <MMDid>
18444

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
mugineic acid

> <Source_Id>
CPD-7231

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mugineic acid

> <Canonical_Smiles>
OC(CN1CCC1C(=O)O)C(NCCC(O)C(=O)O)C(=O)O

> <MMDid>
18445

> <Molecular_Formula>
C12H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.121968

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  3
 16 17  1  0
 17 18  2  3
 18 10  1  0
M  CHG  1  10   1
M  END
> <Synonyms>
1-(beta-D ribofuranosyl)nicotinamide
nicotinamide riboside

> <Source_Id>
CPD-7230
NICOTINAMIDE_RIBOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
1-(beta-D ribofuranosyl)nicotinamide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(CO)C(O)C2O

> <MMDid>
18446

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
255.098647

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  3
 18 10  1  0
M  END
> <Synonyms>
1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide

> <Source_Id>
CPD-7229

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)C2OC(CO)C(O)C2O

> <MMDid>
18447

> <Molecular_Formula>
C11H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.105923

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
3''-deamino-3''-oxonicotianamine

> <Source_Id>
CPD-7228

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3''-deamino-3''-oxonicotianamine

> <Canonical_Smiles>
OC(=O)C(CCN1CCC1C(=O)O)NCCC(=O)C(=O)O

> <MMDid>
18448

> <Molecular_Formula>
C12H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.111403

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
2'-deoxymugineic acid

> <Source_Id>
CPD-7227

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-deoxymugineic acid

> <Canonical_Smiles>
OC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O

> <MMDid>
18449

> <Molecular_Formula>
C12H20N2O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.127053

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6  2  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17  2  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 14  1  0
 20 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
M  END
> <Synonyms>
7-alpha,12-alpha-dihydroxy-3-oxochol-4-enoate

> <Source_Id>
CPD-7273

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-alpha,12-alpha-dihydroxy-3-oxochol-4-enoate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C

> <MMDid>
18450

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
  8 11  1  0
 11 12  1  0
M  END
> <Synonyms>
4-methoxytyramine

> <Source_Id>
CPD-7665

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-methoxytyramine

> <Canonical_Smiles>
COc1ccc(CCN)cc1O

> <MMDid>
18451

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
 11 29  1  0
M  END
> <Synonyms>
22alpha-hydroxy-cholesterol

> <Source_Id>
CPD-7189

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22alpha-hydroxy-cholesterol

> <Canonical_Smiles>
CC(C)CCC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18452

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
S-methylglutathione

> <Source_Id>
S-METHYLGLUTATHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-methylglutathione

> <Canonical_Smiles>
CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
18453

> <Molecular_Formula>
C11H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.099458

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
N-acetyl-9-O-acetylneuraminate
N-acetyl-O-acetylneuraminate

> <Source_Id>
N-ACETYL-9-O-ACETYLNEURAMINATE
N-ACETYL-O-ACETYLNEURAMINATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-acetyl-9-O-acetylneuraminate

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)COC(=O)C)C(=O)O

> <MMDid>
18454

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14  7  1  0
M  END
> <Synonyms>
(2,6-difluoro-4-hydroxyphenyl)pyruvate

> <Source_Id>
26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2,6-difluoro-4-hydroxyphenyl)pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1c(F)cc(O)cc1F

> <MMDid>
18455

> <Molecular_Formula>
C9H6F2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.0234164

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  1  8  2  0
M  END
> <Synonyms>
N-bromosuccinimide

> <Source_Id>
N-BROMOSUCCINIMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-bromosuccinimide

> <Canonical_Smiles>
BrN1C(=O)CCC1=O

> <MMDid>
18456

> <Molecular_Formula>
C4H4BrNO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.9425416

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16  6  1  0
M  END
> <Synonyms>
olivetolic acid

> <Source_Id>
CPD-7165

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
olivetolic acid

> <Canonical_Smiles>
CCCCCc1cc(O)cc(O)c1C(=O)O

> <MMDid>
18457

> <Molecular_Formula>
C12H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.10486

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18  3  1  0
 11 19  1  0
 19 20  2  3
 20 21  1  0
 21 10  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  3
 27 19  1  0
M  END
> <Synonyms>
16-methoxytabersonine

> <Source_Id>
CPD-7164

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-methoxytabersonine

> <Canonical_Smiles>
CCC12CC(=C3Nc4cc(OC)ccc4C35CCN(CC=C1)C25)C(=O)OC

> <MMDid>
18458

> <Molecular_Formula>
C22H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.194343

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  2  3
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 55 57  1  0
M  END
> <Synonyms>
3-demethylubiquinone-9

> <Source_Id>
CPD-7158

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-demethylubiquinone-9

> <Canonical_Smiles>
COC1=C(O)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
18459

> <Molecular_Formula>
C53H80O4

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.60566

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 25  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 24  1  0
 28 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 35  1  0
 27 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 43  1  0
M  END
> <Synonyms>
pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside

> <Source_Id>
CPD-7151

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc(O)cc3O=C2c6ccc(O)cc6)C(O)C(O)C1O

> <MMDid>
18460

> <Molecular_Formula>
C36H37O17

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.20308

$$$$

  SciTegic01210910592D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 26  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 33 35  2  3
 35 25  1  0
 29 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
 28 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 44  1  0
M  END
> <Synonyms>
pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside

> <Source_Id>
CPD-7150

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc(O)cc3O=C2c6ccc(O)cc6)C(O)C(O)C1O

> <MMDid>
18461

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
 20 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 19  2  3
 30 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 29  1  0
M  END
> <Synonyms>
pelargonidin-3-O-(6-O-malonyl-beta-D-glucoside)

> <Source_Id>
CPD-7149

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin-3-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)cc4)C(O)C1O

> <MMDid>
18462

> <Molecular_Formula>
C24H23O13

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.11387

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 25  1  0
 24 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 23  2  3
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
M  END
> <Synonyms>
delphinidin 3-rutinoside

> <Source_Id>
CPD-7145

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin 3-rutinoside

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4O=C3c5cc(O)c(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18463

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.161215

$$$$

  SciTegic01210910592D

 66 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 27  1  0
 26 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 25  2  3
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 35  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 46 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 44  1  0
 55 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
M  END
> <Synonyms>
salvianin

> <Source_Id>
CPD-7142

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salvianin

> <Canonical_Smiles>
OC1C(O)C(COC(=O)C=Cc2ccc(O)c(O)c2)OC(OC3=Cc4c(OC5OC(COC(=O)CC(=O)O)C(OC(=O)CC(=O)O)C(O)C5O)cc(O)cc4O=C3c6ccc(O)cc6)C1O

> <MMDid>
18464

> <Molecular_Formula>
C42H41O24

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.198785

$$$$

  SciTegic01210910592D

 60 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 27  1  0
 26 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 25  2  3
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 35  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 44  1  0
 46 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <Synonyms>
monodemalonylsalvianin

> <Source_Id>
CPD-7141

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
monodemalonylsalvianin

> <Canonical_Smiles>
OC1C(O)C(COC(=O)C=Cc2ccc(O)c(O)c2)OC(OC3=Cc4c(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc(O)cc4O=C3c6ccc(O)cc6)C1O

> <MMDid>
18465

> <Molecular_Formula>
C39H39O21

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.19839

$$$$

  SciTegic01210910592D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 27  1  0
 26 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 25  2  3
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 35  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 44  1  0
M  END
> <Synonyms>
bisdemalonylsalvianin

> <Source_Id>
CPD-7140

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bisdemalonylsalvianin

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)cc3O=C(C(=Cc23)OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)c6ccc(O)cc6)C(O)C(O)C1O

> <MMDid>
18466

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
 14 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 13  2  3
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 23  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 32  1  0
M  END
> <Synonyms>
pelargonidin-3,5-diglucoside

> <Source_Id>
CPD-7137

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin-3,5-diglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3O=C2c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
18467

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 15  1  0
 14 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 13  2  3
 26 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  1  0
 31 33  2  3
 33 25  1  0
M  END
> <Synonyms>
delphinidin-3-O-beta-D-glucoside

> <Source_Id>
CPD-7117

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin-3-O-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(O)cc(O)cc3O=C2c4cc(O)c(O)c(O)c4)C(O)C(O)C1O

> <MMDid>
18468

> <Molecular_Formula>
C21H21O12

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.103305

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 15  1  0
 14 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 13  2  3
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 30 32  2  3
 32 25  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 34  1  0
M  END
> <Synonyms>
delphinidin-3,5-diglucoside

> <Source_Id>
CPD-7139

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin-3,5-diglucoside

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3O=C2c5cc(O)c(O)c(O)c5)C(O)C(O)C1O

> <MMDid>
18469

> <Molecular_Formula>
C27H31O17

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.15613

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
(9Z,12Z)-(7S,8S)-11-dihydroxyoctadeca-9,12-dienoate

> <Source_Id>
CPD-7113

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z)-(7S,8S)-11-dihydroxyoctadeca-9,12-dienoate

> <Canonical_Smiles>
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)O

> <MMDid>
18470

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18  6  1  0
M  END
> <Synonyms>
4-prenylphlorisobutyrophenone

> <Source_Id>
4-PRENYLPHLORISOBUTYROPHENONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-prenylphlorisobutyrophenone

> <Canonical_Smiles>
CC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O

> <MMDid>
18471

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
M  END
> <Synonyms>
coumarinic acid-beta-D-glucoside

> <Source_Id>
CPD-7417

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coumarinic acid-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2ccccc2C=CC(=O)O)C(O)C(O)C1O

> <MMDid>
18472

> <Molecular_Formula>
C15H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.10017

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
coumarinate

> <Source_Id>
CPD-7418

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coumarinate

> <Canonical_Smiles>
OC(=O)C=Cc1ccccc1O

> <MMDid>
18473

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
M  END
> <Synonyms>
L-lactyl-phosphate
(R)-phospholactate
(S)-phospholactate
L-Phospholactate

> <Source_Id>
CPD-7599
R-PHOSPHOLACTATE
S-PHOSPHOLACTATE
DB01733

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-lactyl-phosphate

> <Canonical_Smiles>
CC(OP(=O)(O)O)C(=O)O

> <MMDid>
18474

> <Molecular_Formula>
C3H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.998027

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
3-deoxy-D-galactose

> <Source_Id>
CPD-8882

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-deoxy-D-galactose

> <Canonical_Smiles>
OCC(O)CC(O)C(O)CO

> <MMDid>
18475

> <Molecular_Formula>
C6H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.084125

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
M  CHG  1   3  -1
M  END
> <Synonyms>
4,5-dioxovalerate

> <Source_Id>
CPD-8885

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-dioxovalerate

> <Canonical_Smiles>
[O-]C(=O)CCC(=O)C=O

> <MMDid>
18476

> <Molecular_Formula>
C5H5O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
129.018236

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 16  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 23  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  2  3
 32 24  1  0
M  END
> <Synonyms>
Gln-KPA

> <Source_Id>
CPD0-1086

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Gln-KPA

> <Canonical_Smiles>
NC(CCC(=O)N)C(=O)CP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
18477

> <Molecular_Formula>
C16H24N7O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.1424

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
geranylgeraniol

> <Source_Id>
CPD-9087

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranylgeraniol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C

> <MMDid>
18478

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21  4  2  3
 20 22  1  0
 22 23  1  0
 23 17  2  3
 23  9  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  7  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30  6  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 29  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 31 38  2  3
 38 39  1  0
 39  5  2  3
 39 40  1  0
 40  3  1  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
M  END
> <Synonyms>
tetrahydrogeranylgeranyl-bacteriochlorophyll a

> <Source_Id>
CPD-9090

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrogeranylgeranyl-bacteriochlorophyll a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(=O)C)C9=C2)C)n4c56

> <MMDid>
18479

> <Molecular_Formula>
C55H72MgN4O6

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1011.449654

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21  4  2  3
 20 22  1  0
 22 23  1  0
 23 17  2  3
 23  9  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  7  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30  6  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 29  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 31 38  2  3
 38 39  1  0
 39  5  2  3
 39 40  1  0
 40  3  1  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
M  END
> <Synonyms>
dihydrogeranylgeranyl-bacteriochlorophyll a

> <Source_Id>
CPD-9089

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrogeranylgeranyl-bacteriochlorophyll a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(=O)C)C9=C2)C)n4c56

> <MMDid>
18480

> <Molecular_Formula>
C55H70MgN4O6

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.434004

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15  7  1  0
 15 16  2  3
 16 17  1  0
 17  5  2  3
 17 18  1  0
 18 19  1  0
 18  3  1  0
  8 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  3
 26  6  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39  4  2  3
 38 40  1  0
 40  6  1  0
 40 41  1  0
 41 27  1  0
 41 35  2  3
 24 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
M  END
> <Synonyms>
geranylgeranyl-bacteriochlorophyll a

> <Source_Id>
CPD-9088

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranylgeranyl-bacteriochlorophyll a

> <Canonical_Smiles>
CCC1C(C)C2=N3C1=Cc4c(C)c5C(=O)C(C(=O)OC)C6=C7C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(C)C8=N7[Mg]3(N9C(=C8)C(=C(C(=O)C)C9=C2)C)n4c56

> <MMDid>
18481

> <Molecular_Formula>
C55H68MgN4O6

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1007.418354

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  8  1  0
M  END
> <Synonyms>
DL-threo-3,4-dihydroxyphenylserine

> <Source_Id>
CPD-8858

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DL-threo-3,4-dihydroxyphenylserine

> <Canonical_Smiles>
NC(C(O)c1ccc(O)c(O)c1)C(=O)O

> <MMDid>
18482

> <Molecular_Formula>
C9H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.063724

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
M  END
> <Synonyms>
DL-beta-hydroxynorvaline

> <Source_Id>
CPD-8857

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DL-beta-hydroxynorvaline

> <Canonical_Smiles>
CCC(O)C(N)C(=O)O

> <MMDid>
18483

> <Molecular_Formula>
C5H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.073894

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <Synonyms>
5-nitrosalicylaldehyde

> <Source_Id>
CPD-8877

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-nitrosalicylaldehyde

> <Canonical_Smiles>
Oc1ccc(cc1C=O)[N+](=O)[O-]

> <MMDid>
18484

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Synonyms>
sodium dodecyl sulfate
Dodecyl Sulfate

> <Source_Id>
CPD-8876
DB03967

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
sodium dodecyl sulfate

> <Canonical_Smiles>
CCCCCCCCCCCCOS(=O)(=O)O

> <MMDid>
18485

> <Molecular_Formula>
C12H26O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.155181

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
M  END
> <Synonyms>
crotonylmercuric bromide

> <Source_Id>
CPD-8868

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crotonylmercuric bromide

> <Canonical_Smiles>
CC=CC(=O)O

> <MMDid>
18486

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
M  END
> <Synonyms>
2-oxopropane sulfonate

> <Source_Id>
CPD-8874

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxopropane sulfonate

> <Canonical_Smiles>
CC(=O)CS(=O)(=O)O

> <MMDid>
18487

> <Molecular_Formula>
C3H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.998681

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Synonyms>
acetonylphosphonate

> <Source_Id>
CPD-8873

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acetonylphosphonate

> <Canonical_Smiles>
CC(=O)CP(=O)(O)O

> <MMDid>
18488

> <Molecular_Formula>
C3H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.008197

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
aminopropylcadaverine

> <Source_Id>
CPD0-1065

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
aminopropylcadaverine

> <Canonical_Smiles>
NCCCCCNCCCN

> <MMDid>
18489

> <Molecular_Formula>
C8H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.173547

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <Synonyms>
phenyl acetoacetate

> <Source_Id>
CPD-8881

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenyl acetoacetate

> <Canonical_Smiles>
CC(=O)CC(=O)Oc1ccccc1

> <MMDid>
18490

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <Synonyms>
benzoylacetone

> <Source_Id>
CPD-8880

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzoylacetone

> <Canonical_Smiles>
CC(=O)CC(=O)c1ccccc1

> <MMDid>
18491

> <Molecular_Formula>
C10H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.06808

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
M  END
> <Synonyms>
glutaronitrile

> <Source_Id>
CPD-8864

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutaronitrile

> <Canonical_Smiles>
N#CCCCC#N

> <MMDid>
18492

> <Molecular_Formula>
C5H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.053098

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
4-chlorobutyronitrile

> <Source_Id>
CPD-8863

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-chlorobutyronitrile

> <Canonical_Smiles>
ClCCCC#N

> <MMDid>
18493

> <Molecular_Formula>
C4H6ClN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.01887671

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
valeronitrile

> <Source_Id>
CPD-8862

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
valeronitrile

> <Canonical_Smiles>
CCCCC#N

> <MMDid>
18494

> <Molecular_Formula>
C5H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.073499

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
M  END
> <Synonyms>
crotononitrile

> <Source_Id>
CPD-8861

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crotononitrile

> <Canonical_Smiles>
CC=CC#N

> <MMDid>
18495

> <Molecular_Formula>
C4H5N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
67.042199

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
M  END
> <Synonyms>
propionitrile

> <Source_Id>
CPD-8860

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
propionitrile

> <Canonical_Smiles>
CCC#N

> <MMDid>
18496

> <Molecular_Formula>
C3H5N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
55.042199

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
M  CHG  1   3   1
M  END
> <Synonyms>
sec-butylmercuric bromide

> <Source_Id>
CPD-8867

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sec-butylmercuric bromide

> <Canonical_Smiles>
CCC(C)[Hg+]

> <MMDid>
18497

> <Molecular_Formula>
C4H9Hg

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
253.036789

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
n-butylmercuric chloride

> <Source_Id>
CPD-8866

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
n-butylmercuric chloride

> <Canonical_Smiles>
CCCC[Hg]Cl

> <MMDid>
18498

> <Molecular_Formula>
C4H9ClHg

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.00509271

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  3
  5  6  1  0
M  END
> <Synonyms>
cis-2-butenylmercuric chloride

> <Source_Id>
CPD-8870

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2-butenylmercuric chloride

> <Canonical_Smiles>
CC=C(C)[Hg]Cl

> <MMDid>
18499

> <Molecular_Formula>
C4H7ClHg

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.98944271

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
> <Synonyms>
vinylmercuric bromide

> <Source_Id>
CPD-8869

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vinylmercuric bromide

> <Canonical_Smiles>
Br[Hg]C=C

> <MMDid>
18500

> <Molecular_Formula>
C2H3BrHg

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.9076276

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  2  3
M  END
> <Synonyms>
dopamine quinone

> <Source_Id>
CPD-8851

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dopamine quinone

> <Canonical_Smiles>
NCCC1=CC(=O)C(=O)C=C1

> <MMDid>
18501

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
M  END
> <Synonyms>
geranyllinalool

> <Source_Id>
CPD-8848

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranyllinalool

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(C)(O)C=C)C)C)C

> <MMDid>
18502

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
M  END
> <Synonyms>
TMTT

> <Source_Id>
CPD-8846

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
TMTT

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=C)C)C)C

> <MMDid>
18503

> <Molecular_Formula>
C16H26

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.20345

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <Synonyms>
L-threo-phenylserine
L-erythro-phenylserine

> <Source_Id>
CPD-8856
CPD-8855

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-threo-phenylserine

> <Canonical_Smiles>
NC(C(O)c1ccccc1)C(=O)O

> <MMDid>
18504

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
(7E,9E,11Z,14Z)-(5S,6S)-5,6-epoxyicosa-7,9,11,14-tetraenoate
leukotriene-A4

> <Source_Id>
CPD-8892
LEUKOTRIENE-A4

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(7E,9E,11Z,14Z)-(5S,6S)-5,6-epoxyicosa-7,9,11,14-tetraenoate

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)O

> <MMDid>
18505

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  END
> <Synonyms>
L-methionine-D,L-sulphoximine

> <Source_Id>
CPD-9035

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-methionine-D,L-sulphoximine

> <Canonical_Smiles>
CS(=N)(=O)CCC(N)C(=O)O

> <MMDid>
18506

> <Molecular_Formula>
C5H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.056864

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  8  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Synonyms>
2-O-(6-phospho-alpha-mannosyl)-D-glycerate

> <Source_Id>
CPD0-1063

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-(6-phospho-alpha-mannosyl)-D-glycerate

> <Canonical_Smiles>
OCC(OC1OC(COP(=O)(O)O)C(O)C(O)C1O)C(=O)O

> <MMDid>
18507

> <Molecular_Formula>
C9H17O12P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.045767

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  1  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
M  END
> <Synonyms>
resveratrol

> <Source_Id>
CPD-83

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
resveratrol

> <Canonical_Smiles>
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1

> <MMDid>
18508

> <Molecular_Formula>
C14H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.078645

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
canavaninosuccinate

> <Source_Id>
CANAVANINOSUCCINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
canavaninosuccinate

> <Canonical_Smiles>
NC(CCONC(=N)NC(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
18509

> <Molecular_Formula>
C9H16N4O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.101901

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
O-ureidohomoserine

> <Source_Id>
O-UREIDOHOMOSERINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-ureidohomoserine

> <Canonical_Smiles>
NC(CCONC(=O)N)C(=O)O

> <MMDid>
18510

> <Molecular_Formula>
C5H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.074957

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  1   4   1
M  END
> <Synonyms>
vigabatrin

> <Source_Id>
VIGABATRIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vigabatrin

> <Canonical_Smiles>
OC(=O)CCC([N+])C=C

> <MMDid>
18511

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
127.063878

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 13  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
dihydroconiferyl alcohol glucoside

> <Source_Id>
CPD-82

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydroconiferyl alcohol glucoside

> <Canonical_Smiles>
COc1cc(CCCO)ccc1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18512

> <Molecular_Formula>
C16H24O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.14712

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
M  END
> <Synonyms>
coniferaldehyde glucoside

> <Source_Id>
CPD-81

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coniferaldehyde glucoside

> <Canonical_Smiles>
COc1cc(C=CC=O)ccc1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18513

> <Molecular_Formula>
C16H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.11582

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
M  END
> <Synonyms>
sinapaldehyde glucoside

> <Source_Id>
CPD-79

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapaldehyde glucoside

> <Canonical_Smiles>
COc1cc(C=CC=O)cc(OC)c1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18514

> <Molecular_Formula>
C17H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.126385

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
M  END
> <Synonyms>
syringin

> <Source_Id>
CPD-63

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
syringin

> <Canonical_Smiles>
COc1cc(C=CCO)cc(OC)c1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18515

> <Molecular_Formula>
C17H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.142035

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Synonyms>
1,7-diaminoheptane

> <Source_Id>
17-DIAMINOHEPTANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,7-diaminoheptane

> <Canonical_Smiles>
NCCCCCCCN

> <MMDid>
18516

> <Molecular_Formula>
C7H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.146998

$$$$

  SciTegic01210910592D

 79 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 30  1  0
 28 41  1  0
 41 42  2  3
 42 43  1  0
 43 26  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 45 47  2  3
 47 25  1  0
 41 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  3
 55 48  1  0
 50 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 57  1  0
 59 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  2  3
 71 72  1  0
 72 73  2  3
 73 74  1  0
 74 75  2  3
 75 76  1  0
 75 77  1  0
 77 78  1  0
 77 79  2  3
 79 72  1  0
M  END
> <Synonyms>
gentiodelphin

> <Source_Id>
CPD-7965

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gentiodelphin

> <Canonical_Smiles>
OCC1OC(OC2=Cc3c(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)cc(O)cc3O=C2c6cc(O)c(O)c(OC7OC(COC(=O)C=Cc8ccc(O)c(O)c8)C(O)C(O)C7O)c6)C(O)C(O)C1O

> <MMDid>
18517

> <Molecular_Formula>
C51H53O28

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1113.272345

$$$$

  SciTegic01210910592D

 27 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18  3  1  0
 18 10  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  4  1  0
 23 16  1  0
 20 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 19  1  0
M  END
> <Synonyms>
acetylajmaline

> <Source_Id>
CPD-7956

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acetylajmaline

> <Canonical_Smiles>
CCC1C2CC3C4N(C)c5ccccc5C46CC(C2C6OC(=O)C)N3C1O

> <MMDid>
18518

> <Molecular_Formula>
C22H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.209993

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Synonyms>
5-triacontenal

> <Source_Id>
CPD-7914

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-triacontenal

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC=CCCCC=O

> <MMDid>
18519

> <Molecular_Formula>
C30H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.448765

$$$$

  SciTegic01210910592D

 50 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 19  2  3
 23 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 22  1  0
 20 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  3
 38 31  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 40  1  0
 47 49  1  0
 49 50  1  0
M  END
> <Synonyms>
delphinidin-3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside
delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-5'-O-beta-glucoside

> <Source_Id>
CPD-7870
CPD-7863

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
delphinidin-3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(cc(O)c2O)C3=Oc4cc(O)cc(O)c4C=C3OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)C(O)C(O)C1O

> <MMDid>
18520

> <Molecular_Formula>
C30H33O20

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.156525

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  3
 33 26  1  0
 25 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 24  2  3
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
M  END
> <Synonyms>
cyanidin 3-(p-coumaroyl)-glucoside

> <Source_Id>
CPD-7866

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin 3-(p-coumaroyl)-glucoside

> <Canonical_Smiles>
OC1C(COC(=O)C=Cc2ccc(O)cc2)OC(OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)C(O)C1O

> <MMDid>
18521

> <Molecular_Formula>
C30H27O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.14517

$$$$

  SciTegic01210910592D

 61 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 19  2  3
 23 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 22  1  0
 20 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 35  1  0
 42 44  1  0
 44 45  1  0
 33 46  2  3
 46 47  1  0
 46 48  1  0
 48 49  2  3
 49 31  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 51  1  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
ternatin C5

> <Source_Id>
CPD-7864

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ternatin C5

> <Canonical_Smiles>
OCC1OC(Oc2cc(cc(OC3OC(CO)C(O)C(O)C3O)c2O)C4=Oc5cc(O)cc(O)c5C=C4OC6OC(COC(=O)CC(=O)O)C(O)C(O)C6O)C(O)C(O)C1O

> <MMDid>
18522

> <Molecular_Formula>
C36H43O25

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.20935

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  3
 29 21  1  0
 20 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 19  2  3
 32 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 31  1  0
M  END
> <Synonyms>
delphinidin 3-O-(6''-O-malonyl)-beta-glucoside

> <Source_Id>
CPD-7862

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin 3-O-(6''-O-malonyl)-beta-glucoside

> <Canonical_Smiles>
OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=Cc3c(O)cc(O)cc3O=C2c4cc(O)c(O)c(O)c4)C1O

> <MMDid>
18523

> <Molecular_Formula>
C24H23O15

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.1037

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  3
 17 18  1  0
 18  1  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 16  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 19  1  0
M  END
> <Synonyms>
catharanthine

> <Source_Id>
CPD-7859

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
catharanthine

> <Canonical_Smiles>
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC

> <MMDid>
18524

> <Molecular_Formula>
C21H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.183778

$$$$

  SciTegic01210910592D

 59 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23  3  1  0
 16  5  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 28  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 41  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  2  3
 49 44  1  0
 28 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  5 54  1  0
 54 55  1  0
 55 56  1  0
 56  4  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59  3  1  0
M  END
> <Synonyms>
vinblastine

> <Source_Id>
CPD-7858

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vinblastine

> <Canonical_Smiles>
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1

> <MMDid>
18525

> <Molecular_Formula>
C46H58N4O9

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.420381

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 13  1  0
 22 16  1  0
 20 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
M  END
> <Synonyms>
7-O-beta-D-glucosyl-7-hydroxyflavone

> <Source_Id>
CPD-8144

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-beta-D-glucosyl-7-hydroxyflavone

> <Canonical_Smiles>
OCC1OC(Oc2ccc3C(=O)C=C(Oc3c2)c4ccccc4)C(O)C(O)C1O

> <MMDid>
18526

> <Molecular_Formula>
C21H20O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.11582

$$$$

  SciTegic01210910592D

 25 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17  2  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 15  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
  2 25  1  0
M  END
> <Synonyms>
(S)-cis-N-methylstylopine

> <Source_Id>
CPD-7846

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-cis-N-methylstylopine

> <Canonical_Smiles>
CN12CCc3cc4OCOc4cc3C1Cc5ccc6OCOc6c5C2

> <MMDid>
18527

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.139234

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Synonyms>
epsilon-aminocaproamide

> <Source_Id>
CPD-7790

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-aminocaproamide

> <Canonical_Smiles>
NCCCCCC(=O)N

> <MMDid>
18528

> <Molecular_Formula>
C6H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.110613

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Synonyms>
gamma-aminobutyramide

> <Source_Id>
CPD-7789

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-aminobutyramide

> <Canonical_Smiles>
NCCCC(=O)N

> <MMDid>
18529

> <Molecular_Formula>
C4H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.079313

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
  7 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
M  END
> <Synonyms>
uniconazole-P

> <Source_Id>
CPD-7770

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
uniconazole-P

> <Canonical_Smiles>
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n2cncn2

> <MMDid>
18530

> <Molecular_Formula>
C15H18ClN3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.11383971

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  8  2  3
 12 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
2-n-heptyl-4-hydroxyquinoline-N-oxide

> <Source_Id>
CPD-7975

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-n-heptyl-4-hydroxyquinoline-N-oxide

> <Canonical_Smiles>
CCCCCCCC1=CC(=O)c2ccccc2N1O

> <MMDid>
18531

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
M  END
> <Synonyms>
4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate

> <Source_Id>
CPD-7652

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate

> <Canonical_Smiles>
Nc1ccc(cc1)C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
18532

> <Molecular_Formula>
C11H16NO7P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.066441

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
M  END
> <Synonyms>
D-threo-aldose

> <Source_Id>
CPD-8548

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-threo-aldose

> <Canonical_Smiles>
OCC(O)C(O)C=O

> <MMDid>
18533

> <Molecular_Formula>
C4H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.04226

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12  3  1  0
M  END
> <Synonyms>
D-threo-aldono-1,5-lactone
D-aldonolactone
glucarolactone
glucono-delta-lactone
D-Galctopyranosyl-1-On

> <Source_Id>
CPD-8549
D-ALDONOLACTONE
GLUCAROLACTONE
GLC-D-LACTONE
DB01885

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
D-threo-aldono-1,5-lactone

> <Canonical_Smiles>
OCC1OC(=O)C(O)C(O)C1O

> <MMDid>
18534

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  1  1  0
  1  8  2  0
M  END
> <Synonyms>
N-methylmaleimide

> <Source_Id>
CPD-28

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methylmaleimide

> <Canonical_Smiles>
CN1C(=O)C=CC1=O

> <MMDid>
18535

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
N-carbamoyldiaminopropane

> <Source_Id>
N-CARBAMOYLDIAMINOPROPANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-carbamoyldiaminopropane

> <Canonical_Smiles>
NCCCNC(=O)N

> <MMDid>
18536

> <Molecular_Formula>
C4H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.090212

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 26  1  0
 25 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 24  2  3
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 34  1  0
M  END
> <Synonyms>
pelargonidin 3-O-beta-D-p-coumaroylglucoside

> <Source_Id>
CPD-7384

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin 3-O-beta-D-p-coumaroylglucoside

> <Canonical_Smiles>
OC1C(COC(=O)C=Cc2ccc(O)cc2)OC(OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)C(O)C1O

> <MMDid>
18537

> <Molecular_Formula>
C30H27O12

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.150255

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 27  1  0
 26 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 25  2  3
 36 38  1  0
 38 39  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
M  END
> <Synonyms>
pelargonidin 3-O-beta-D-caffeoylglucoside

> <Source_Id>
CPD-7383

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pelargonidin 3-O-beta-D-caffeoylglucoside

> <Canonical_Smiles>
OC1C(COC(=O)C=Cc2ccc(O)c(O)c2)OC(OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)C(O)C1O

> <MMDid>
18538

> <Molecular_Formula>
C30H27O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.14517

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 13  1  0
 18 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  3
 32 25  1  0
M  END
> <Synonyms>
cyanidin 5-O-beta-D-glucoside

> <Source_Id>
CPD-7386

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyanidin 5-O-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)cc3O=C(C(=Cc23)O)c4ccc(O)c(O)c4)C(O)C(O)C1O

> <MMDid>
18539

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.10839

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14  7  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  3
 24 16  1  0
M  END
> <Synonyms>
thyroxine
Dextrothyroxine

> <Source_Id>
CPD-7057
DB00509

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
thyroxine

> <Canonical_Smiles>
NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
18540

> <Molecular_Formula>
C15H11I4NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.686681

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <Synonyms>
phenylarsine oxide

> <Source_Id>
CPD-7058

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylarsine oxide

> <Canonical_Smiles>
CC(O)C[As](=O)(O)c1ccccc1

> <MMDid>
18541

> <Molecular_Formula>
C9H13AsO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.0080664

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
M  CHG  1   2  -1
M  END
> <Synonyms>
adipate semialdehyde
Adipate semialdehyde

> <Source_Id>
CPD-7382
C06102

> <Source>
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
adipate semialdehyde

> <Canonical_Smiles>
[O-]C(=O)CCCCC=O

> <MMDid>
18542

> <Molecular_Formula>
C6H9O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
129.054621

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  2  3
M  END
> <Synonyms>
L-histidine hydroxamate

> <Source_Id>
CPD0-918

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-histidine hydroxamate

> <Canonical_Smiles>
NC(Cc1cnc[nH]1)C(=O)NO

> <MMDid>
18543

> <Molecular_Formula>
C6H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.080376

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8  3  1  0
M  END
> <Synonyms>
N-ethylsuccinimide
1-Ethyl-Pyrrolidine-2,5-Dione

> <Source_Id>
CPD0-903
DB01902

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-ethylsuccinimide

> <Canonical_Smiles>
CCN1C(=O)CCC1=O

> <MMDid>
18544

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
nonanoyl-CoA

> <Source_Id>
CPD-7302

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nonanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18545

> <Molecular_Formula>
C30H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.23533

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
M  END
> <Synonyms>
epsilon-guanidinocaproate

> <Source_Id>
CPD-6943

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-guanidinocaproate

> <Canonical_Smiles>
NC(=NCCCCCC(=O)O)N

> <MMDid>
18546

> <Molecular_Formula>
C7H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.116427

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
delta-guanidinovalerate

> <Source_Id>
CPD-6942

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-guanidinovalerate

> <Canonical_Smiles>
NC(=NCCCCC(=O)O)N

> <MMDid>
18547

> <Molecular_Formula>
C6H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.100777

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <Synonyms>
arginine-methyl-ester

> <Source_Id>
ARGININE-METHYL-ESTER

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
arginine-methyl-ester

> <Canonical_Smiles>
COC(=O)C(N)CCCNC(=N)N

> <MMDid>
18548

> <Molecular_Formula>
C7H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.127326

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Synonyms>
theanine

> <Source_Id>
THEANINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
theanine

> <Canonical_Smiles>
CCNC(=O)CCC(N)C(=O)O

> <MMDid>
18549

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  CHG  2  13   1  15  -1
M  END
> <Synonyms>
nitroarginine

> <Source_Id>
NITROARGININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitroarginine

> <Canonical_Smiles>
NC(CCCN=C(N)N[N+](=O)[O-])C(=O)O

> <MMDid>
18550

> <Molecular_Formula>
C6H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.096755

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  2  3
 25 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 24  1  0
M  END
> <Synonyms>
demethylphylloquinone

> <Source_Id>
CPD-6947

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
demethylphylloquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C

> <MMDid>
18551

> <Molecular_Formula>
C30H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.33413

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  8   2   1   4  -1   5   1   6  -1   8   1  10  -1  11   1  12  -1
M  END
> <Synonyms>
tetranitromethane

> <Source_Id>
TETRANITROMETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetranitromethane

> <Canonical_Smiles>
[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
18552

> <Molecular_Formula>
CN4O8

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.971616

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  4   5  -1   9  -1  15  -1  19  -1
M  END
> <Synonyms>
ethylenediaminetetraacetate

> <Source_Id>
ETHYLENEDIAMINETETRAACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ethylenediaminetetraacetate

> <Canonical_Smiles>
[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
18553

> <Molecular_Formula>
C10H12N2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
288.057172

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
M  END
> <Synonyms>
p-coumaroyltriacetate

> <Source_Id>
CPD-6954

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-coumaroyltriacetate

> <Canonical_Smiles>
OC(=O)CC(=O)CC(=O)CC(=O)C=Cc1ccc(O)cc1

> <MMDid>
18554

> <Molecular_Formula>
C15H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.07904

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  1  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
M  END
> <Synonyms>
p-coumaroyltriacetic acid lactone

> <Source_Id>
CPD-6955

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-coumaroyltriacetic acid lactone

> <Canonical_Smiles>
OC1=CC(=O)OC(=C1)CC(=O)C=Cc2ccc(O)cc2

> <MMDid>
18555

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  1  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
M  END
> <Synonyms>
bis-noryangonin

> <Source_Id>
CPD-6956

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bis-noryangonin

> <Canonical_Smiles>
OC1=CC(=O)OC(=C1)C=Cc2ccc(O)cc2

> <MMDid>
18556

> <Molecular_Formula>
C13H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.05791

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 13  1  0
 15 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 22  1  0
M  END
> <Synonyms>
piceid

> <Source_Id>
CPD-6958

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
piceid

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O

> <MMDid>
18557

> <Molecular_Formula>
C20H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.13147

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  1  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 13  1  0
M  END
> <Synonyms>
pterostilbene

> <Source_Id>
CPD-6959

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pterostilbene

> <Canonical_Smiles>
COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1

> <MMDid>
18558

> <Molecular_Formula>
C16H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.109945

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 13  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 11  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 10  1  0
 21 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  2  3
 34 28  1  0
M  END
> <Synonyms>
epsilon-viniferin

> <Source_Id>
CPD-6960

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
epsilon-viniferin

> <Canonical_Smiles>
Oc1ccc(C=Cc2cc(O)cc3OC(C(c4cc(O)cc(O)c4)c23)c5ccc(O)cc5)cc1

> <MMDid>
18559

> <Molecular_Formula>
C28H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.14164

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
formyl-isoglutamine

> <Source_Id>
FORMYL-ISOGLUTAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
formyl-isoglutamine

> <Canonical_Smiles>
NC(=O)C(CCC(=O)O)NC=O

> <MMDid>
18560

> <Molecular_Formula>
C6H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.064058

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
isoglutamine
4-Amido-4-Carbamoyl-Butyric Acid

> <Source_Id>
ISOGLUTAMINE
DB03091

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
isoglutamine

> <Canonical_Smiles>
NC(CCC(=O)O)C(=O)N

> <MMDid>
18561

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  7  2  3
 11  1  1  0
  1 12  2  0
M  END
> <Synonyms>
3-methylxanthine

> <Source_Id>
3-METHYLXANTHINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylxanthine

> <Canonical_Smiles>
CN1C(=O)NC(=O)c2nc[nH]c12

> <MMDid>
18562

> <Molecular_Formula>
C6H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.049076

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  8  1  1  0
  2 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
M  END
> <Synonyms>
pinosylvin monomethylether

> <Source_Id>
CPD-6964

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pinosylvin monomethylether

> <Canonical_Smiles>
COc1cc(O)cc(C=Cc2ccccc2)c1

> <MMDid>
18563

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  8  1  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
M  END
> <Synonyms>
dihydropinosylvin monomethylether

> <Source_Id>
CPD-6965

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydropinosylvin monomethylether

> <Canonical_Smiles>
COc1cc(O)cc(CCc2ccccc2)c1

> <MMDid>
18564

> <Molecular_Formula>
C15H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.11503

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 15  1  0
M  CHG  1   5   1
M  END
> <Synonyms>
phosphon D

> <Source_Id>
CPD-6966

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphon D

> <Canonical_Smiles>
CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl

> <MMDid>
18565

> <Molecular_Formula>
C19H32Cl2P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
361.16241642

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  3
 10  2  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
amo-1618

> <Source_Id>
CPD-6967

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amo-1618

> <Canonical_Smiles>
CC(C)c1cc(c(C)cc1OC(=O)N2CCCCC2)[N+](C)(C)C

> <MMDid>
18566

> <Molecular_Formula>
C19H31N2O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
319.239102

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  CHG  1   4   1
M  END
> <Synonyms>
cycocel

> <Source_Id>
CPD-6968

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cycocel

> <Canonical_Smiles>
C[N+](C)(C)CCCl

> <MMDid>
18567

> <Molecular_Formula>
C5H13ClN

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
122.07420071

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  7 11  1  0
  7 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  1  0
M  END
> <Synonyms>
ancymidol
ancymidol

> <Source_Id>
CPD-6969
CPD-4022

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
ancymidol

> <Canonical_Smiles>
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3

> <MMDid>
18568

> <Molecular_Formula>
C15H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.121178

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
M  END
> <Synonyms>
paclobutrazol

> <Source_Id>
CPD-6970

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
paclobutrazol

> <Canonical_Smiles>
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n2cncn2

> <MMDid>
18569

> <Molecular_Formula>
C15H20ClN3O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.12948971

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 42  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 50 53  1  0
 44 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 54  1  0
 56 59  1  0
 59 60  1  0
 59 61  2  3
 61 62  1  0
 62 63  2  3
 63 55  1  0
M  END
> <Synonyms>
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA

> <Source_Id>
CPD-6972

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCSC(=O)CCC(=O)c4ccccc4C(=O)O

> <MMDid>
18570

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
  1 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 18  1  0
M  END
> <Synonyms>
4-coumaroyl-4'-hydroxyphenyllactate

> <Source_Id>
CPD-6976

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-coumaroyl-4'-hydroxyphenyllactate

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)cc1)OC(=O)C=Cc2ccc(O)cc2

> <MMDid>
18571

> <Molecular_Formula>
C18H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09469

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
  1 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
4-coumaroyl-3',4'-dihydroxyphenyllactate

> <Source_Id>
CPD-6978

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-coumaroyl-3',4'-dihydroxyphenyllactate

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)cc2

> <MMDid>
18572

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11  4  1  0
  1 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
M  END
> <Synonyms>
caffeoyl-4'-hydroxyphenyllactate

> <Source_Id>
CPD-6979

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
caffeoyl-4'-hydroxyphenyllactate

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)cc1)OC(=O)C=Cc2ccc(O)c(O)c2

> <MMDid>
18573

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11  4  1  0
  1 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 19  1  0
M  END
> <Synonyms>
rosmarinic acid
rosmarinate

> <Source_Id>
CPD-6981
ROSMARINATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
rosmarinic acid

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2

> <MMDid>
18574

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
valeryl-CoA

> <Source_Id>
VALERYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
valeryl-CoA

> <Canonical_Smiles>
CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18575

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 16 18  1  0
M  END
> <Synonyms>
hispidin

> <Source_Id>
CPD-6989

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hispidin

> <Canonical_Smiles>
OC1=CC(=O)OC(=C1)C=Cc2ccc(O)c(O)c2

> <MMDid>
18576

> <Molecular_Formula>
C13H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.052825

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
M  CHG  1   4  -1
M  END
> <Synonyms>
pyrazine-2-carboxylate

> <Source_Id>
PYRAZINE-2-CARBOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrazine-2-carboxylate

> <Canonical_Smiles>
[O-]C(=O)c1cnccn1

> <MMDid>
18577

> <Molecular_Formula>
C5H3N2O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
123.018904

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Synonyms>
propionic anhydride

> <Source_Id>
PROPIONIC-ANHYDRIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
propionic anhydride

> <Canonical_Smiles>
CCC(=O)OC(=O)CC

> <MMDid>
18578

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18  1  1  0
M  END
> <Synonyms>
(2S)-pinocembrin

> <Source_Id>
CPD-6991

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-pinocembrin

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3

> <MMDid>
18579

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15  2  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19  1  1  0
M  END
> <Synonyms>
(2R,3R)-pinobanksin

> <Source_Id>
CPD-6992

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2R,3R)-pinobanksin

> <Canonical_Smiles>
OC1C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3

> <MMDid>
18580

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8  1  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
M  END
> <Synonyms>
pinocembrin chalcone

> <Source_Id>
CPD-6993

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pinocembrin chalcone

> <Canonical_Smiles>
Oc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1

> <MMDid>
18581

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  3
 12  5  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20  1  1  0
M  END
> <Synonyms>
eriodictyol

> <Source_Id>
CPD-6994

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eriodictyol

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3

> <MMDid>
18582

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910592D

 65 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  3
 50 43  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 27  2  3
 53 42  1  0
 52 54  1  0
 54 55  1  0
 54 26  1  0
 44 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 64 39  2  3
 63 65  2  3
 65 42  1  0
 65 57  1  0
M  END
> <Synonyms>
tetrahydrogeranylgeranyl-chlorophyll a

> <Source_Id>
CPD-7006

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrogeranylgeranyl-chlorophyll a

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC=C(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
18583

> <Molecular_Formula>
C55H70MgN4O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.439089

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  3
 14  7  1  0
 14 15  1  0
 15 16  2  3
 16  5  1  0
 16 17  1  0
 17  3  2  3
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 26 21  1  0
 26  6  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  2  3
 39  4  1  0
 38 40  1  0
 40  6  1  0
 40 41  1  0
 41 35  1  0
 41 27  2  3
 24 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
M  END
> <Synonyms>
geranylgeranyl-chlorophyll b

> <Source_Id>
CPD-7013

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranylgeranyl-chlorophyll b

> <Canonical_Smiles>
CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
18584

> <Molecular_Formula>
C55H64MgN4O6

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.387054

$$$$

  SciTegic01210910592D

 46 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21  4  1  0
 20 22  1  0
 22 23  1  0
 23  9  2  3
 23 17  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32  7  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 40 34  2  3
 36 42  1  0
 42 43  2  3
 43  5  1  0
 43 44  1  0
 44  3  2  3
 44 45  1  0
 45 46  2  0
M  END
> <Synonyms>
chlorophyllide b

> <Source_Id>
CPD-7014

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chlorophyllide b

> <Canonical_Smiles>
CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)O)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
18585

> <Molecular_Formula>
C35H32MgN4O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.136654

$$$$

  SciTegic01210910592D

 46 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21  4  1  0
 20 22  1  0
 22 23  1  0
 23  9  2  3
 23 17  1  0
 22  6  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32  7  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 40 34  2  3
 36 42  1  0
 42 43  2  3
 43  5  1  0
 43 44  1  0
 44  3  2  3
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
7-hydroxy-chlorophyllide a

> <Source_Id>
CPD-7015

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-hydroxy-chlorophyllide a

> <Canonical_Smiles>
CCC1=C(CO)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)O)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
18586

> <Molecular_Formula>
C35H34MgN4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.152304

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  2  3
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 52 39  2  3
 51 43  2  3
 44 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 42  1  0
 59 27  2  3
 58 60  1  0
 60 61  1  0
 60 26  1  0
 56 62  2  3
 62 63  1  0
 62 64  1  0
 64 54  2  3
 64 65  1  0
 65 66  2  0
 55 42  1  0
M  END
> <Synonyms>
7-hydroxy-chlorophyll a

> <Source_Id>
CPD-7016

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-hydroxy-chlorophyll a

> <Canonical_Smiles>
CCC1=C(CO)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
18587

> <Molecular_Formula>
C55H72MgN4O6

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1011.449654

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11  4  1  0
  1 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 27  1  0
 34 36  1  0
 36 37  1  0
M  END
> <Synonyms>
rosmarinic acid 3'-O-beta-glucoside

> <Source_Id>
CPD-7018

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rosmarinic acid 3'-O-beta-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cc(CC(OC(=O)C=Cc3ccc(O)c(O)c3)C(=O)O)ccc2O)C(O)C(O)C1O

> <MMDid>
18588

> <Molecular_Formula>
C24H26O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.137345

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11  5  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  2  3
 19 20  1  0
 20 21  2  3
 21 13  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2  22   1  23  -1
M  END
> <Synonyms>
acifluorfen

> <Source_Id>
ACIFLUORFEN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acifluorfen

> <Canonical_Smiles>
OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]

> <MMDid>
18589

> <Molecular_Formula>
C14H7ClF3NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.99648631

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
M  END
> <Synonyms>
aminooxyacetate
(Aminooxy)Acetic Acid

> <Source_Id>
CPD-7020
DB02079

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
aminooxyacetate

> <Canonical_Smiles>
NOCC(=O)O

> <MMDid>
18590

> <Molecular_Formula>
C2H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
91.026944

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <Synonyms>
alpha-aminooxy-beta-phenylpropionate

> <Source_Id>
CPD-7021

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-aminooxy-beta-phenylpropionate

> <Canonical_Smiles>
NOC(Cc1ccccc1)C(=O)O

> <MMDid>
18591

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  1
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  1
  1  2  1  0
  1  3  1  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Synonyms>
MgCl2

> <Source_Id>
MGCL2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MgCl2

> <Canonical_Smiles>
[Cl-][Mg+2][Cl-]

> <MMDid>
18592

> <Molecular_Formula>
Cl2Mg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.84217342

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  1
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
  1  2  1  0
M  CHG  2   1  -1   2   1
M  END
> <Synonyms>
NH4Cl

> <Source_Id>
NH4CL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NH4Cl

> <Canonical_Smiles>
[Cl-][N+]

> <MMDid>
18593

> <Molecular_Formula>
ClN

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
48.97192671

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  3
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  3
 23 24  1  0
 24 25  1  0
 25 17  2  3
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Synonyms>
dipyrromethane
Dipyrromethane Cofactor

> <Source_Id>
DIPYRROMETHANE
DB04517

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dipyrromethane

> <Canonical_Smiles>
CC1=NC(CC2=NCC(=C2CC(=O)O)CCC(=O)O)C(=C1CC(=O)O)CCC(=O)O

> <MMDid>
18594

> <Molecular_Formula>
C20H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.153268

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  5  2  3
 15 16  1  0
 16 17  1  0
M  END
> <Synonyms>
2-bromoporphobilinogen

> <Source_Id>
2-BROMOPORPHOBILINOGEN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-bromoporphobilinogen

> <Canonical_Smiles>
NCc1[nH]c(Br)c(CCC(=O)O)c1CC(=O)O

> <MMDid>
18595

> <Molecular_Formula>
C10H13BrN2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.0058706

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  2 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21  1  1  0
 20 12  1  0
M  END
> <Synonyms>
glycitein

> <Source_Id>
CPD-7027

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycitein

> <Canonical_Smiles>
COC1=CC2=C(O)C(=COC2=CC1=O)c3ccc(O)cc3

> <MMDid>
18596

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  1  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
M  END
> <Synonyms>
pinostrobin

> <Source_Id>
CPD-7028

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pinostrobin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3

> <MMDid>
18597

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  1  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 11  2  3
M  END
> <Synonyms>
cephalocerone

> <Source_Id>
CPD-7034

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cephalocerone

> <Canonical_Smiles>
Oc1cc2OC(=Cc3ccccc3)C(=O)c2c4OCOc14

> <MMDid>
18598

> <Molecular_Formula>
C16H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.052825

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
M  END
> <Synonyms>
3-methylthiopropanal

> <Source_Id>
CPD-7036

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylthiopropanal

> <Canonical_Smiles>
CSCCC=O

> <MMDid>
18599

> <Molecular_Formula>
C4H8OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.029586

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
methionol

> <Source_Id>
CPD-7037

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methionol

> <Canonical_Smiles>
CSCCCO

> <MMDid>
18600

> <Molecular_Formula>
C4H10OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.045236

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
M  END
> <Synonyms>
methylmethanesulfonate

> <Source_Id>
CPD-7038

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylmethanesulfonate

> <Canonical_Smiles>
COS(=O)(=O)C

> <MMDid>
18601

> <Molecular_Formula>
C2H6O3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.003766

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   6  -1  11  -1
M  END
> <Synonyms>
2,4-pyridinedicarboxylate

> <Source_Id>
CPD-7049

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-pyridinedicarboxylate

> <Canonical_Smiles>
[O-]C(=O)c1ccnc(c1)C(=O)[O-]

> <MMDid>
18602

> <Molecular_Formula>
C7H3NO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
165.005111

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
2,4-pyridinedicarboxylate

> <Source_Id>
CPD-7050

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-pyridinedicarboxylate

> <Canonical_Smiles>
OC(=O)c1ccnc(c1)C(=O)O

> <MMDid>
18603

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  1  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
nicotinate riboside

> <Source_Id>
CPD-8259

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nicotinate riboside

> <Canonical_Smiles>
OCC1OC(C(O)C1O)[n+]2cccc(c2)C(=O)O

> <MMDid>
18604

> <Molecular_Formula>
C11H14NO6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
256.082663

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 13  1  0
M  END
> <Synonyms>
p-aminobenzoyl glutamate

> <Source_Id>
CPD0-889

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-aminobenzoyl glutamate

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
18605

> <Molecular_Formula>
C12H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.090273

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  2  3
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 10  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
methanophenazine

> <Source_Id>
CPD-7323

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanophenazine

> <Canonical_Smiles>
CC(CCOc1ccc2nc3ccccc3nc2c1)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
18606

> <Molecular_Formula>
C37H50N2O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.392313

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9  2  1  0
M  END
> <Synonyms>
2-amino-4-methylphenol
2-Amino-P-Cresol

> <Source_Id>
CPD-7366
DB04533

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-amino-4-methylphenol

> <Canonical_Smiles>
Cc1ccc(O)c(N)c1

> <MMDid>
18607

> <Molecular_Formula>
C7H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.068414

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  3  1  0
M  CHG  2   6   1   7  -1
M  END
> <Synonyms>
4-hydroxy-3-nitrobenzaldehyde

> <Source_Id>
CPD-7368

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxy-3-nitrobenzaldehyde

> <Canonical_Smiles>
Oc1ccc(C=O)cc1[N+](=O)[O-]

> <MMDid>
18608

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 13  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  3
 31 24  1  0
M  END
> <Synonyms>
butein 4'-glucoside

> <Source_Id>
CPD-7390

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
butein 4'-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)C(O)C(O)C1O

> <MMDid>
18609

> <Molecular_Formula>
C21H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1213

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 13  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <Synonyms>
isoliquiritigenin 4'-glucoside

> <Source_Id>
CPD-7391

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoliquiritigenin 4'-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O

> <MMDid>
18610

> <Molecular_Formula>
C21H22O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.126385

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
M  END
> <Synonyms>
3-pyrrolidinol

> <Source_Id>
CPD-7387

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-pyrrolidinol

> <Canonical_Smiles>
OC1CCNC1

> <MMDid>
18611

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 52  2  3
 54 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 53  1  0
M  END
> <Synonyms>
S-2-(indol-3 yl)acetyl-CoA

> <Source_Id>
S-2-INDOL-3-YLACETYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-2-(indol-3 yl)acetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4c[nH]c5ccccc45

> <MMDid>
18612

> <Molecular_Formula>
C31H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.167979

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  2  3
  9 10  1  0
  9  3  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 15  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 38  1  0
M  END
> <Synonyms>
pFCC

> <Source_Id>
CPD-7064

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pFCC

> <Canonical_Smiles>
CCc1c(C)c(C=O)[nH]c1Cc2[nH]c3C(=C4N=C(CC5NC(=O)C(=C5C)C=C)C(C)C4CCC(=O)O)C(C(=O)OC)C(=O)c3c2C

> <MMDid>
18613

> <Molecular_Formula>
C35H40N4O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.289701

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
beta-methyl-D-malate

> <Source_Id>
CPD-7066

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-methyl-D-malate

> <Canonical_Smiles>
CC(C(O)C(=O)O)C(=O)O

> <MMDid>
18614

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 12  1  0
 19 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  3
 29 23  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 35  1  0
M  END
> <Synonyms>
naringin dihydrochalcone

> <Source_Id>
CPD-7067

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
naringin dihydrochalcone

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(CO)OC2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)C(O)C(O)C1O

> <MMDid>
18615

> <Molecular_Formula>
C27H34O14

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.19486

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
 10  1  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  3
 29 23  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  2  3
 41 35  1  0
 39 42  1  0
 42 43  1  0
M  END
> <Synonyms>
neohesperidin dihydrochalcone

> <Source_Id>
CPD-7069

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neohesperidin dihydrochalcone

> <Canonical_Smiles>
COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)cc2O)cc1O

> <MMDid>
18616

> <Molecular_Formula>
C28H36O15

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.205425

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
M  END
> <Synonyms>
N,N-dihydroxy-L-tyrosine

> <Source_Id>
CPD-7070

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-dihydroxy-L-tyrosine

> <Canonical_Smiles>
ON(O)C(Cc1ccc(O)cc1)C(=O)O

> <MMDid>
18617

> <Molecular_Formula>
C9H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.063724

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21  1  1  0
M  END
> <Synonyms>
hesperitin

> <Source_Id>
CPD-7072

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hesperitin

> <Canonical_Smiles>
COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
18618

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
 10  1  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 27  1  0
 33 34  2  3
 34 23  1  0
 31 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
M  END
> <Synonyms>
neohesperidin

> <Source_Id>
CPD-7074

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neohesperidin

> <Canonical_Smiles>
COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)cc3O2

> <MMDid>
18619

> <Molecular_Formula>
C28H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.189775

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 27  1  0
 33 34  2  3
 34 23  1  0
 31 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  3
 43 35  1  0
M  END
> <Synonyms>
hesperidin

> <Source_Id>
CPD-7075

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hesperidin

> <Canonical_Smiles>
COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2

> <MMDid>
18620

> <Molecular_Formula>
C28H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.189775

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
M  END
> <Synonyms>
vinyl acetate
LMFA01030004

> <Source_Id>
VINYL-ACETATE
LMFA01030004

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
vinyl acetate

> <Canonical_Smiles>
OC(=O)CC=C

> <MMDid>
18621

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
hexenoyl-coa
Hexanoyl-Coenzyme A

> <Source_Id>
HEXENOYL-COA
DB02563

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
hexenoyl-coa

> <Canonical_Smiles>
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18622

> <Molecular_Formula>
C27H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.18838

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
M  END
> <Synonyms>
MnCl2

> <Source_Id>
CPD-8604

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MnCl2

> <Canonical_Smiles>
Cl[Mn]Cl

> <MMDid>
18623

> <Molecular_Formula>
Cl2Mn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.87575502

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  1  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
M  END
> <Synonyms>
sakuranetin

> <Source_Id>
CPD-7079

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sakuranetin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3

> <MMDid>
18624

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
coronatine

> <Source_Id>
CPD-7081

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coronatine

> <Canonical_Smiles>
CCC1CC2C(CCC2=O)C(=C1)C(=O)NC3(CC3CC)C(=O)O

> <MMDid>
18625

> <Molecular_Formula>
C18H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.178359

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
phenylthiourea

> <Source_Id>
CPD-7084

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylthiourea

> <Canonical_Smiles>
NC(=Nc1ccccc1)S

> <MMDid>
18626

> <Molecular_Formula>
C7H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.040819

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  1  8  2  0
M  END
> <Synonyms>
itaconic anhydride

> <Source_Id>
ITACONIC-ANHYDRIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
itaconic anhydride

> <Canonical_Smiles>
C=C1CC(=O)OC1=O

> <MMDid>
18627

> <Molecular_Formula>
C5H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.016045

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  4 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22  1  1  0
M  END
> <Synonyms>
dihydromyricetin

> <Source_Id>
CPD-7087

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydromyricetin

> <Canonical_Smiles>
OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <MMDid>
18628

> <Molecular_Formula>
C15H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.05322

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  4 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18  2  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22  1  1  0
M  END
> <Synonyms>
leucodelphinidin

> <Source_Id>
CPD-7088

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
leucodelphinidin

> <Canonical_Smiles>
OC1C(O)c2c(O)cc(O)cc2OC1c3cc(O)c(O)c(O)c3

> <MMDid>
18629

> <Molecular_Formula>
C15H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.06887

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17  2  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21  1  1  0
M  END
> <Synonyms>
delphinidin

> <Source_Id>
CPD-7090

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delphinidin

> <Canonical_Smiles>
OC1=Cc2c(O)cc(O)cc2O=C1c3cc(O)c(O)c(O)c3

> <MMDid>
18630

> <Molecular_Formula>
C15H11O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.05048

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  2  3
 19 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
M  END
> <Synonyms>
momilactone A

> <Source_Id>
CPD-7092

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
momilactone A

> <Canonical_Smiles>
CC1(CCC2C(=CC3OC(=O)C4(C)C3C2(C)CCC4=O)C1)C=C

> <MMDid>
18631

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  3  1  0
 11 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 16 20  1  0
 20 21  1  0
 21 10  1  0
  2 22  1  0
M  END
> <Synonyms>
oryzalexin A

> <Source_Id>
CPD-7093

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oryzalexin A

> <Canonical_Smiles>
CC1(C)C(O)CCC2(C)C3CCC(C)(C=C)C=C3C(=O)CC12

> <MMDid>
18632

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8  2  1  0
  4 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  2  3
 20 21  1  0
 21 22  2  0
 21 11  1  0
  2 23  1  0
M  END
> <Synonyms>
phytocassane A

> <Source_Id>
CPD-7094

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phytocassane A

> <Canonical_Smiles>
CC1C2CCC3C(C)(C)C(=O)C(O)CC3(C)C2C(=O)C=C1C=C

> <MMDid>
18633

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
M  END
> <Synonyms>
(-)-phenylalanine jasmonate conjugate

> <Source_Id>
CPD-7095

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-phenylalanine jasmonate conjugate

> <Canonical_Smiles>
CCC=CCC1C(CCONC(Cc2ccccc2)C(=O)O)CCC1=O

> <MMDid>
18634

> <Molecular_Formula>
C21H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.209659

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
M  END
> <Synonyms>
trans-2-hexenol

> <Source_Id>
TRANS-2-HEXENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2-hexenol

> <Canonical_Smiles>
CCCC=CCO

> <MMDid>
18635

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
M  END
> <Synonyms>
cis-3-hexenol

> <Source_Id>
CIS-3-HEXENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-hexenol

> <Canonical_Smiles>
CCC=CCCO

> <MMDid>
18636

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
M  END
> <Synonyms>
cycloheximide

> <Source_Id>
CPD-7099

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cycloheximide

> <Canonical_Smiles>
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2

> <MMDid>
18637

> <Molecular_Formula>
C15H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.162709

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
2-isopropyl-3-oxosuccinate

> <Source_Id>
CPD-7100

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-isopropyl-3-oxosuccinate

> <Canonical_Smiles>
CC(C)C(C(=O)O)C(=O)C(=O)O

> <MMDid>
18638

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20  1  1  0
 16  1  1  0
M  END
> <Synonyms>
minodronate

> <Source_Id>
MINODRONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
minodronate

> <Canonical_Smiles>
OC(Cc1cnc2ccccn12)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
18639

> <Molecular_Formula>
C9H12N2O7P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.011977

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
zoledronate
Zoledronate

> <Source_Id>
ZOLEDRONATE
DB00399

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
zoledronate

> <Canonical_Smiles>
OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
18640

> <Molecular_Formula>
C5H10N2O7P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.996327

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Synonyms>
herbicide 14A

> <Source_Id>
HERBICIDE-14A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
herbicide 14A

> <Canonical_Smiles>
Cc1cccnc1NC(O)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
18641

> <Molecular_Formula>
C7H12N2O7P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.011977

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
9-riburonosylhypoxanthine

> <Source_Id>
CPD-7102

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-riburonosylhypoxanthine

> <Canonical_Smiles>
OCC1OC(C(=O)C1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
18642

> <Molecular_Formula>
C10H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.065121

$$$$

  SciTegic01210910592D

 45 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  5  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24  2  1  0
 21 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 20  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 26  1  0
 31 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 30  1  0
 26 42  1  0
 19 43  1  0
  2 44  1  0
 44 45  1  0
M  END
> <Synonyms>
soyasapogenol B-3-O-beta-glucuronide

> <Source_Id>
CPD-7612

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
soyasapogenol B-3-O-beta-glucuronide

> <Canonical_Smiles>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)O)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1

> <MMDid>
18643

> <Molecular_Formula>
C36H60O9

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.423735

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
kynuramine

> <Source_Id>
CPD-7654

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kynuramine

> <Canonical_Smiles>
NCCC(=O)c1ccccc1N

> <MMDid>
18644

> <Molecular_Formula>
C9H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.094963

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Synonyms>
2-furaldehyde

> <Source_Id>
CPD-7643

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-furaldehyde

> <Canonical_Smiles>
OP(=O)(O)OCc1coc(C=O)c1

> <MMDid>
18645

> <Molecular_Formula>
C6H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.998027

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
M  END
> <Synonyms>
methanofuran biosynththesis intermediate MF1

> <Source_Id>
CPD-7634

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanofuran biosynththesis intermediate MF1

> <Canonical_Smiles>
OCC(O)(COP(=O)(O)O)CC(O)(OP(=O)(O)O)C(=O)O

> <MMDid>
18646

> <Molecular_Formula>
C6H14O13P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.990969

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  3 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
methanofuran biosynththesis intermediate MF3

> <Source_Id>
CPD-7636

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanofuran biosynththesis intermediate MF3

> <Canonical_Smiles>
OCC(=CC(=O)C(=O)O)COP(=O)(O)O

> <MMDid>
18647

> <Molecular_Formula>
C6H9O8P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.003507

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  1  0
M  CHG  1  13   1
M  END
> <Synonyms>
2-methylamine-furan

> <Source_Id>
CPD-7644

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methylamine-furan

> <Canonical_Smiles>
OP(=O)(O)OCc1coc(C[N+])c1

> <MMDid>
18648

> <Molecular_Formula>
C6H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
205.01456

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Synonyms>
pentane-1,3,4,5-tetracarboxylate

> <Source_Id>
CPD-7639

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pentane-1,3,4,5-tetracarboxylate

> <Canonical_Smiles>
OC(=O)CCC(C(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
18649

> <Molecular_Formula>
C9H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.05322

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
methanofuran biosynththesis intermediate MF2

> <Source_Id>
CPD-7635

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanofuran biosynththesis intermediate MF2

> <Canonical_Smiles>
OCC(O)(COP(=O)(O)O)CC(=O)C(=O)O

> <MMDid>
18650

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
2,4-substituted-furan

> <Source_Id>
CPD-7638

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-substituted-furan

> <Canonical_Smiles>
OC(=O)c1occ(COP(=O)(O)O)c1

> <MMDid>
18651

> <Molecular_Formula>
C6H7O7P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.992942

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 11 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 19  1  0
 15 31  1  0
  2 32  1  0
M  END
> <Synonyms>
sophoradiol

> <Source_Id>
CPD-7609

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sophoradiol

> <Canonical_Smiles>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

> <MMDid>
18652

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  CHG  1   7   1
M  END
> <Synonyms>
4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan

> <Source_Id>
CPD-7646

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan

> <Canonical_Smiles>
NC(CCC(=O)NCCc1ccc(OCc2coc(C[N+])c2)cc1)C(=O)O

> <MMDid>
18653

> <Molecular_Formula>
C19H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
373.164321

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Synonyms>
phosphate-ester-of-dihydrofuran

> <Source_Id>
CPD-7637

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphate-ester-of-dihydrofuran

> <Canonical_Smiles>
OC(=O)C1(O)OCC(=C1)COP(=O)(O)O

> <MMDid>
18654

> <Molecular_Formula>
C6H9O8P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.003507

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
hexane-6-keto-1,3,4,6-tetracarboxylate

> <Source_Id>
CPD-7640

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexane-6-keto-1,3,4,6-tetracarboxylate

> <Canonical_Smiles>
OC(=O)CCC(C(CC(=O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
18655

> <Molecular_Formula>
C10H12O9

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.048135

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
M  CHG  2   7   1  18   1
M  END
> <Synonyms>
p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan

> <Source_Id>
CPD-7645

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan

> <Canonical_Smiles>
[N+]CCc1ccc(OCc2coc(C[N+])c2)cc1

> <MMDid>
18656

> <Molecular_Formula>
C14H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
242.106626

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
M  CHG  1   7   1
M  END
> <Synonyms>
4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan

> <Source_Id>
CPD-7647

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan

> <Canonical_Smiles>
NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N+])c2)cc1)C(=O)O)C(=O)O

> <MMDid>
18657

> <Molecular_Formula>
C24H30N4O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
502.206915

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Synonyms>
hexane-1,3,4,6-tetracarboxylate

> <Source_Id>
CPD-7642

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexane-1,3,4,6-tetracarboxylate

> <Canonical_Smiles>
OC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
18658

> <Molecular_Formula>
C10H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.06887

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 16  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 23  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  3
 33 24  1  0
M  END
> <Synonyms>
lacty (2) diphospho-(5')guanosine

> <Source_Id>
CPD-7601

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lacty (2) diphospho-(5')guanosine

> <Canonical_Smiles>
CC(OP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3C(=O)NC(=Nc23)N)C(=O)O

> <MMDid>
18659

> <Molecular_Formula>
C13H19N5O13P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.045464

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
hexane-6-ol-1,3,4,6-tetracarboxylate

> <Source_Id>
CPD-7641

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexane-6-ol-1,3,4,6-tetracarboxylate

> <Canonical_Smiles>
OC(CC(C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
18660

> <Molecular_Formula>
C10H14O9

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.063785

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  2  1  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 13  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
reduced-(S)-usnate

> <Source_Id>
CPD-7412

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
reduced-(S)-usnate

> <Canonical_Smiles>
CC(=O)C1=C(O)C=CC(C)(C1=O)c2c(O)c(C)c(O)c(C(=O)C)c2O

> <MMDid>
18661

> <Molecular_Formula>
C18H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.105255

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 10  1  0
 11 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
7,8-didemethyl-8-hydroxy-5-deazariboflavin

> <Source_Id>
CPD-7602

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-didemethyl-8-hydroxy-5-deazariboflavin

> <Canonical_Smiles>
OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc3ccc(O)cc13

> <MMDid>
18662

> <Molecular_Formula>
C16H17N3O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.106652

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 11 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 19  1  0
 15 30  1  0
  2 31  1  0
 31 32  1  0
M  END
> <Synonyms>
olean-12-ene-3beta,24-diol

> <Source_Id>
CPD-7608

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
olean-12-ene-3beta,24-diol

> <Canonical_Smiles>
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1

> <MMDid>
18663

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  1 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Synonyms>
S-D-mandeloylglutathione

> <Source_Id>
CPD-8872

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-D-mandeloylglutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC(=O)C(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
18664

> <Molecular_Formula>
C18H23N3O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.120588

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 11 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 19  1  0
 15 31  1  0
  2 32  1  0
 32 33  1  0
M  END
> <Synonyms>
soyasapogenol B

> <Source_Id>
CPD-7610

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
soyasapogenol B

> <Canonical_Smiles>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1

> <MMDid>
18665

> <Molecular_Formula>
C30H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.375995

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  3
  8  9  1  0
  9 10  2  3
 10  3  1  0
M  END
> <Synonyms>
3-methoxybenzaldehyde

> <Source_Id>
CPD-8779

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methoxybenzaldehyde

> <Canonical_Smiles>
COc1cccc(C=O)c1

> <MMDid>
18666

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9  3  1  0
M  END
> <Synonyms>
3-chlorobenzaldehyde

> <Source_Id>
CPD-8778

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-chlorobenzaldehyde

> <Canonical_Smiles>
Clc1cccc(C=O)c1

> <MMDid>
18667

> <Molecular_Formula>
C7H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.00289271

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 10  1  0
 11 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 45 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 54 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
M  END
> <Synonyms>
coenzyme alpha-F420-3

> <Source_Id>
CPD-7613

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coenzyme alpha-F420-3

> <Canonical_Smiles>
CC(OP(=O)(O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc3ccc(O)cc13)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
18668

> <Molecular_Formula>
C34H43N6O21P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.221896

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
M  END
> <Synonyms>
crotonaldehyde

> <Source_Id>
CPD-7600

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crotonaldehyde

> <Canonical_Smiles>
CC=CC=O

> <MMDid>
18669

> <Molecular_Formula>
C4H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.041865

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21  1  1  0
M  END
> <Synonyms>
3',4',5'-pentahydroxyflavanone

> <Source_Id>
CPD-7214

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3',4',5'-pentahydroxyflavanone

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)CC(Oc2c1)c3cc(O)c(O)c(O)c3

> <MMDid>
18670

> <Molecular_Formula>
C15H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.058305

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  1  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
M  END
> <Synonyms>
3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine

> <Source_Id>
CPD-8530

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-D-glucuronosyl-N2-,6-disulo-beta-D-glucosamine

> <Canonical_Smiles>
OC1OC(COS(=O)(=O)O)C(O)C(OC2OC(C(O)C(O)C2O)C(=O)O)C1NS(=O)(=O)O

> <MMDid>
18671

> <Molecular_Formula>
C12H21NO17S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.025096

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21  1  1  0
M  END
> <Synonyms>
homoeriodictyol

> <Source_Id>
CPD-7071

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
homoeriodictyol

> <Canonical_Smiles>
COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
18672

> <Molecular_Formula>
C16H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07904

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
M  END
> <Synonyms>
ubiquinone-2

> <Source_Id>
UBIQUINONE-2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ubiquinone-2

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C

> <MMDid>
18673

> <Molecular_Formula>
C19H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.18311

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12  5  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20  1  1  0
M  END
> <Synonyms>
ponciretin

> <Source_Id>
CPD-7080

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ponciretin

> <Canonical_Smiles>
COc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
18674

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  8  2  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24  2  1  0
 24 14  1  0
 23 25  1  0
M  END
> <Synonyms>
(S)-usnate

> <Source_Id>
CPD-7411

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-usnate

> <Canonical_Smiles>
CC(=O)C1=C(O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O

> <MMDid>
18675

> <Molecular_Formula>
C18H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.089605

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 13  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 30 32  2  3
 32 23  1  0
M  END
> <Synonyms>
kaempferol 3-O-beta-D-galactoside
kaempferol-3-glucoside

> <Source_Id>
CPD-7260
CPD1F-453

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
kaempferol 3-O-beta-D-galactoside

> <Canonical_Smiles>
OCC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)C(O)C(O)C1O

> <MMDid>
18676

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  2  3
 24 13  1  0
 21 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  3
 33 25  1  0
M  END
> <Synonyms>
hesperitin-7-O-beta-D-glucoside

> <Source_Id>
CPD-7073

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hesperitin-7-O-beta-D-glucoside

> <Canonical_Smiles>
COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3O2

> <MMDid>
18677

> <Molecular_Formula>
C22H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.131865

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 27  1  0
 33 34  2  3
 34 23  1  0
 31 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 35  1  0
M  END
> <Synonyms>
narirutin

> <Source_Id>
CPD-7059

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
narirutin

> <Canonical_Smiles>
CC1OC(OCC2OC(Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18678

> <Molecular_Formula>
C27H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.17921

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <Synonyms>
N-(4-nitrophenyl)validamine

> <Source_Id>
CPD-7300

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(4-nitrophenyl)validamine

> <Canonical_Smiles>
OCC1CC(Nc2ccc(cc2)[N+](=O)[O-])C(O)C(O)C1O

> <MMDid>
18679

> <Molecular_Formula>
C13H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.116488

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  3  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
  2 18  1  0
M  END
> <Synonyms>
2-cis,4-trans-xanthoxin

> <Source_Id>
CPD-7279

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-cis,4-trans-xanthoxin

> <Canonical_Smiles>
CC(=CC=O)C=CC12OC1(C)CC(O)CC2(C)C

> <MMDid>
18680

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  2  3
  9 11  2  0
  3 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  END
> <Synonyms>
(+-)-6-hydroxy-3-oxo-alpha-ionol

> <Source_Id>
--6-HYDROXY-3-OXO-ALPHA-IONOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+-)-6-hydroxy-3-oxo-alpha-ionol

> <Canonical_Smiles>
CC(O)C=CC1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
18681

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15  6  1  0
 15 16  1  0
M  END
> <Synonyms>
(+-)-6-hydroxy-3-oxo-alpha-ionone

> <Source_Id>
--6-HYDROXY-3-OXO-ALPHA-IONONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+-)-6-hydroxy-3-oxo-alpha-ionone

> <Canonical_Smiles>
CC(=O)C=CC1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
18682

> <Molecular_Formula>
C13H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.125595

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  6  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
(+)-cis-sabinol

> <Source_Id>
-CIS-SABINOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-cis-sabinol

> <Canonical_Smiles>
CC(C)C12CC(O)C(=C)C1C2

> <MMDid>
18683

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
 10 11  1  0
 11  6  1  0
M  END
> <Synonyms>
(+)-sabinone

> <Source_Id>
-SABINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-sabinone

> <Canonical_Smiles>
CC(C)C12CC1C(=C)C(=O)C2

> <MMDid>
18684

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  3  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12  4  1  0
M  END
> <Synonyms>
1-ethyladenine

> <Source_Id>
1-ETHYLADENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-ethyladenine

> <Canonical_Smiles>
CCn1cnc2c(N)ncnc12

> <MMDid>
18685

> <Molecular_Formula>
C7H9N5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.085795

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 16  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 22  1  0
M  END
> <Synonyms>
1-hydroxy-2-(beta-D-glucosyloxy)-9,10- anthraquinone

> <Source_Id>
1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-hydroxy-2-(beta-D-glucosyloxy)-9,10- anthraquinone

> <Canonical_Smiles>
OCC1OC(O)C(Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)C(O)C1O

> <MMDid>
18686

> <Molecular_Formula>
C20H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.095085

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  1  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  2  3
  1 11  1  0
M  END
> <Synonyms>
1-methyladenine

> <Source_Id>
1-METHYLADENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-methyladenine

> <Canonical_Smiles>
Cn1cnc2ncnc2c1N

> <MMDid>
18687

> <Molecular_Formula>
C6H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.070145

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 13  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Synonyms>
1-sinapoyl-D-glucose

> <Source_Id>
1-SINAPOYL-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-sinapoyl-D-glucose

> <Canonical_Smiles>
COc1cc(C=CC(=O)O)cc(OC)c1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18688

> <Molecular_Formula>
C17H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.1213

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 19 21  1  0
 18 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 14  1  0
M  END
> <Synonyms>
10-beta-hydroxytaxa-4(20),11-dien-5-alpha-yl acetate

> <Source_Id>
10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-beta-hydroxytaxa-4(20),11-dien-5-alpha-yl acetate

> <Canonical_Smiles>
CC(=O)OC1CCC2(C)CC(O)C3=C(C)CCC(CC2C1=C)C3(C)C

> <MMDid>
18689

> <Molecular_Formula>
C22H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.250795

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25  5  1  0
 25 12  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 18  2  3
 30 31  1  0
M  END
> <Synonyms>
10-deacetyl-2-debenzoylbaccatin III

> <Source_Id>
10-DEACETYL-2-DEBENZOYLBACCATIN-III

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-deacetyl-2-debenzoylbaccatin III

> <Canonical_Smiles>
CC(=O)OC12COC1CC(O)C3(C)C2C(O)C4(O)CC(O)C(=C(C(O)C3=O)C4(C)C)C

> <MMDid>
18690

> <Molecular_Formula>
C22H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.204635

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 28 18  1  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 10  1  0
 31 33  1  0
M  END
> <Synonyms>
10-desacetyltaxuyunnanin C

> <Source_Id>
10-DESACETYLTAXUYUNNANIN-C

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-desacetyltaxuyunnanin C

> <Canonical_Smiles>
CC(=O)OC1CC(=C2C(O)CC3(C)CCC(OC(=O)C)C(=C)C3C(OC(=O)C)C1C2(C)C)C

> <MMDid>
18691

> <Molecular_Formula>
C26H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.261755

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
M  END
> <Synonyms>
11-deoxycorticosterone

> <Source_Id>
11-DEOXYCORTICOSTERONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-deoxycorticosterone

> <Canonical_Smiles>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO

> <MMDid>
18692

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Synonyms>
1,1,1-trichloroethane

> <Source_Id>
111-TRICHLOROETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,1-trichloroethane

> <Canonical_Smiles>
CC(Cl)(Cl)Cl

> <MMDid>
18693

> <Molecular_Formula>
C2H3Cl3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.93003313

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
M  END
> <Synonyms>
1,1,2-trichloroethane

> <Source_Id>
112-TRICHLOROETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,2-trichloroethane

> <Canonical_Smiles>
ClCC(Cl)Cl

> <MMDid>
18694

> <Molecular_Formula>
C2H3Cl3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.93003313

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <Synonyms>
1,1,2,2-tetrachloroethane

> <Source_Id>
1122-TETRACHLOROETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,1,2,2-tetrachloroethane

> <Canonical_Smiles>
ClC(Cl)C(Cl)Cl

> <MMDid>
18695

> <Molecular_Formula>
C2H2Cl4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.89106084

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
1,2-beta-D-glucuronosyl-D-glucuronate

> <Source_Id>
12-BETA-D-GLUCURONOSYL-D-GLUCURONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-beta-D-glucuronosyl-D-glucuronate

> <Canonical_Smiles>
OC1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)C(=O)O)C(=O)O

> <MMDid>
18696

> <Molecular_Formula>
C12H18O13

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.074745

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 16  1  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  2  3
 40 32  1  0
 39 41  1  0
 41 42  1  0
M  END
> <Synonyms>
1,2-di-O-sinapoyl-beta-D-glucose

> <Source_Id>
12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-di-O-sinapoyl-beta-D-glucose

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)cc(OC)c1O

> <MMDid>
18697

> <Molecular_Formula>
C28H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.17921

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 12  1  0
M  END
> <Synonyms>
1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene

> <Source_Id>
12-BIS4-HYDROXY-3-METHOXYPHENYLETHYLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene

> <Canonical_Smiles>
COc1cc(C=Cc2ccc(O)c(OC)c2)ccc1O

> <MMDid>
18698

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20  7  1  0
  7 22  1  0
  4 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 25  1  0
 31  2  1  0
  2 32  1  0
M  END
> <Synonyms>
12-dehydrotetracycline

> <Source_Id>
12-DEHYDROTETRACYCLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-dehydrotetracycline

> <Canonical_Smiles>
CN(C)C1C2CC3=C(C(=O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
18699

> <Molecular_Formula>
C22H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.137618

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  9 12  1  0
  9 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 17  8  1  0
M  END
> <Synonyms>
1,2-dihydrosantonin

> <Source_Id>
12-DIHYDROSANTONIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-dihydrosantonin

> <Canonical_Smiles>
CC1C2CCC3(C)C=CC(=C(C)C3C2OC1=O)O

> <MMDid>
18700

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910592D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16  3  1  0
 15 18  1  0
 18  5  1  0
 18 19  1  0
 19 11  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  3
 22 11  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
M  END
> <Synonyms>
1,2-dihydrovomilenine

> <Source_Id>
12-DIHYDROVOMILENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-dihydrovomilenine

> <Canonical_Smiles>
CC=C1C2CC3C4Nc5ccccc5C46CC(C2C6OC(=O)C)N3C1O

> <MMDid>
18701

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
M  END
> <Synonyms>
1,3-dibromopropan-2-one

> <Source_Id>
13-DIBROMOPROPAN-2-ONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-dibromopropan-2-one

> <Canonical_Smiles>
BrCC(=O)CBr

> <MMDid>
18702

> <Molecular_Formula>
C3H4Br2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.8628902

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 12 14  1  0
 14  8  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 10  1  0
M  END
> <Synonyms>
13-hydroxylupanine

> <Source_Id>
13-HYDROXYLUPININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-hydroxylupanine

> <Canonical_Smiles>
OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1

> <MMDid>
18703

> <Molecular_Formula>
C15H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.183778

$$$$

  SciTegic01210910592D

 45 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 11  2  3
 21 23  2  3
 23 17  1  0
 23 13  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 31 34  2  3
 34 14  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 13  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40  2  1  0
 40 12  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 41 44  2  3
 44 45  1  0
 44 36  1  0
M  END
> <Synonyms>
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester

> <Source_Id>
131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester

> <Canonical_Smiles>
COC(=O)CC(=O)C1=C(C)C2=CC3=N4C(=Cc5c(C=C)c(C)c6C=C7C(=C(CCC(=O)O)C8=N7[Mg]4(N2C1=C8)n56)C)C(=C3C=C)C

> <MMDid>
18704

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.141739

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate
(5Z)-(15S)-11-alpha-hydroxy-9,15-dioxoprosta-13-enoate

> <Source_Id>
13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1
HYDROXY-915-DIOXOPROSTA-13-ENOATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O

> <MMDid>
18705

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  2  3
 22 23  1  0
M  END
> <Synonyms>
14'-apo-beta-carotenal

> <Source_Id>
14-APO-BETA-CAROTENAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
14'-apo-beta-carotenal

> <Canonical_Smiles>
CC(=CC=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <MMDid>
18706

> <Molecular_Formula>
C22H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.229665

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
M  END
> <Synonyms>
1,5-anhydro-D-fructose

> <Source_Id>
15-ANHYDRO-D-FRUCTOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,5-anhydro-D-fructose

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(=O)C=O

> <MMDid>
18707

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
M  END
> <Synonyms>
1,5-anhydro-D-glucitol

> <Source_Id>
15-ANHYDRO-D-GLUCITOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,5-anhydro-D-glucitol

> <Canonical_Smiles>
OCC1OCC(O)C(O)C1O

> <MMDid>
18708

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
15-oxo-5,8,11-cis-13-trans-icosatetraenoate

> <Source_Id>
15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15-oxo-5,8,11-cis-13-trans-icosatetraenoate

> <Canonical_Smiles>
CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
18709

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 42 34  1  0
  1 43  2  0
M  CHG  2  19  -1  31  -1
M  END
> <Synonyms>
15,16-dihydrobiliverdin

> <Source_Id>
1516-DIHYDROBILIVERDIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
15,16-dihydrobiliverdin

> <Canonical_Smiles>
CC1=C(C=C)C(=O)NC1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(=O)[O-])C(=C2C)CCC(=O)[O-]

> <MMDid>
18710

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
582.246738

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  3
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 14  1  0
M  END
> <Synonyms>
16-dehydroprogesterone

> <Source_Id>
16-17-DIDEHYDROPROGESTERONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-dehydroprogesterone

> <Canonical_Smiles>
CC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
18711

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 15 24  1  0
 10  2  1  0
M  END
> <Synonyms>
16-alpha-hydroxyprogesterone

> <Source_Id>
16-ALPHA-HYDROXYPROGESTERONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-alpha-hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)C1C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
18712

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  8  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 16  1  0
M  END
> <Synonyms>
16-epivellosimine
vellosimine

> <Source_Id>
16-EPIVELLOSIMINE
VELLOSIMINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
16-epivellosimine

> <Canonical_Smiles>
CC=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3C=O

> <MMDid>
18713

> <Molecular_Formula>
C19H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.157563

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Synonyms>
16-hydroxypalmitate
LMFA01050051

> <Source_Id>
16-HYDROXYPALMITATE
LMFA01050051

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
16-hydroxypalmitate

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
18714

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  3  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19  3  1  0
 12 20  1  0
 20 21  2  3
 21 22  1  0
 22 11  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  3
 28 20  1  0
M  END
> <Synonyms>
3-hydroxy-16-methoxy-2,3-dihydrotabersonine

> <Source_Id>
16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-16-methoxy-2,3-dihydrotabersonine

> <Canonical_Smiles>
CCC12CC(O)(C3Nc4cc(OC)ccc4C35CCN(CC=C1)C25)C(=O)OC

> <MMDid>
18715

> <Molecular_Formula>
C22H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.204908

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 15 24  1  0
 10  2  1  0
M  END
> <Synonyms>
17-alpha-hydroxyprogesterone

> <Source_Id>
17-ALPHA-HYDROXYPROGESTERONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-alpha-hydroxyprogesterone

> <Canonical_Smiles>
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
18716

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 15  1  0
M  END
> <Synonyms>
17-alpha,20-alpha-dihydroxypregn-4-en-3-one

> <Source_Id>
17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-alpha,20-alpha-dihydroxypregn-4-en-3-one

> <Canonical_Smiles>
CC(O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
18717

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 13 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 11  1  0
M  END
> <Synonyms>
17-beta-hydroxyandrostan-3-one
17-beta-hydroxy-5alpha-androstan-3-one
Dihydrotestosterone

> <Source_Id>
17-BETA-HYDROXYANDROSTAN-3-ONE
17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O
DB02901

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
17-beta-hydroxyandrostan-3-one

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O

> <MMDid>
18718

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 14 16  1  0
 16  1  1  0
 16 17  1  0
 17  6  1  0
 17 18  1  0
 18 12  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  3
 21 12  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
  1 26  1  0
M  END
> <Synonyms>
acetylnorajmaline

> <Source_Id>
17-O-ACETYLNORAJMALINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acetylnorajmaline

> <Canonical_Smiles>
CCC1C2CC3C4Nc5ccccc5C46CC(C2C6OC(=O)C)N3C1O

> <MMDid>
18719

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  1  0
  7 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  3
 22 23  1  0
 23 24  2  3
 24 17  1  0
 24  5  1  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30  3  1  0
M  END
> <Synonyms>
17-O-deacetylvindoline

> <Source_Id>
17-O-DEACETYLVINDOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-O-deacetylvindoline

> <Canonical_Smiles>
CCC12C=CCN3CCC4(C13)C(N(C)c5cc(OC)ccc45)C(O)(C2O)C(=O)OC

> <MMDid>
18720

> <Molecular_Formula>
C23H30N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.215473

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
1,8-diaminooctane
Octamethylenediamine

> <Source_Id>
18-DIAMINOOCTANE
DB04333

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1,8-diaminooctane

> <Canonical_Smiles>
NCCCCCCCCN

> <MMDid>
18721

> <Molecular_Formula>
C8H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.162648

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
18-hydroxyoleate

> <Source_Id>
18-HYDROXYOLEATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18-hydroxyoleate

> <Canonical_Smiles>
OCCCCCCCCC=CCCCCCCCC(=O)O

> <MMDid>
18722

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
18-oxooleate

> <Source_Id>
18-OXOOLEATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18-oxooleate

> <Canonical_Smiles>
OC(=O)CCCCCCCC=CCCCCCCCC=O

> <MMDid>
18723

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  2  3
 12 13  1  0
 13  1  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  1   7   1
M  END
> <Synonyms>
2-[3-carboxy-3-(methylammonio)propyl]-L-histidine

> <Source_Id>
2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-[3-carboxy-3-(methylammonio)propyl]-L-histidine

> <Canonical_Smiles>
C[NH2+]C(CCc1nc(CC(N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
18724

> <Molecular_Formula>
C11H19N4O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.14118

$$$$

  SciTegic01210910592D

 65 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  5  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  5  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 34  1  0
 36 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 42 43  2  3
 43 35  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 45  1  0
 50 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 58 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 62 65  1  0
M  CHG  6  10  -1  30  -1  34  -1  46  -1  47  -1  59  -1
M  END
> <Synonyms>
2'-(5''-triphosphoribosyl)-3'-dephospho-CoA

> <Source_Id>
2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-(5''-triphosphoribosyl)-3'-dephospho-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(OC2[O-][CH-](COP(=O)(O)OP(=O)([O-])OP(=O)(O)O)C(O)C2O)C1[O-])[n-]3cnc4c(N)ncnc34)C(O)[C-](=O)NCCC(=O)NCCS

> <MMDid>
18725

> <Molecular_Formula>
C26H44N7O26P5S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
1057.071195

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
2-(acetamidomethylene)-3-(hydroxymethyl)succinate
2-(hydroxymethyl)-3-(acetamidomethylene)succinate

> <Source_Id>
2-ACETAMIDDOMETHYLENE-ETCETERA-SUCCINATE
2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-(acetamidomethylene)-3-(hydroxymethyl)succinate

> <Canonical_Smiles>
CC(=O)NC=C(C(CO)C(=O)O)C(=O)O

> <MMDid>
18726

> <Molecular_Formula>
C8H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.058639

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
2-amino-3-(3-oxoprop-2-enyl)-but-2-enedioate
2-amino-3-carboxymuconate semialdehyde

> <Source_Id>
2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI
2-AMINO-3-CARBOXYMUCONATE_SEMIALDEHYDE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-amino-3-(3-oxoprop-2-enyl)-but-2-enedioate

> <Canonical_Smiles>
NC(=C(C=CC=O)C(=O)O)C(=O)O

> <MMDid>
18727

> <Molecular_Formula>
C7H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.032424

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  2  1  0
  1 12  1  0
M  END
> <Synonyms>
2-amino-4-hydroxypteridine

> <Source_Id>
2-AMINO-4-HYDROXYPTERIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-amino-4-hydroxypteridine

> <Canonical_Smiles>
Nc1nc(O)c2nccnc2n1

> <MMDid>
18728

> <Molecular_Formula>
C6H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.04941

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  2  1  0
  1 13  1  0
M  END
> <Synonyms>
2-amino-4,7-dihydroxypteridine

> <Source_Id>
2-AMINO-47-DIHYDROXYPTERIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-amino-4,7-dihydroxypteridine

> <Canonical_Smiles>
Nc1nc(O)c2ncc(O)nc2n1

> <MMDid>
18729

> <Molecular_Formula>
C6H5N5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.044325

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 15  1  0
M  END
> <Synonyms>
2-amino-5-formylamino-6-hydroxy-4-(5 phosphoribosylamino)-pyrimidine

> <Source_Id>
2-AMINO-5-FORMYLAMINO-6-HYDROXY-4-5-PHO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-amino-5-formylamino-6-hydroxy-4-(5 phosphoribosylamino)-pyrimidine

> <Canonical_Smiles>
Nc1nc(O)c(NC=O)c(NC2OC(COP(=O)(O)O)C(O)C2O)n1

> <MMDid>
18730

> <Molecular_Formula>
C10H16N5O9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.068567

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 24 26  2  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
2-amino-5-oxocyclohex-1-enecarboxyl-CoA

> <Source_Id>
2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-amino-5-oxocyclohex-1-enecarboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=C(N)CCC(=O)C4

> <MMDid>
18731

> <Molecular_Formula>
C28H43N8O18P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.162894

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Synonyms>
2-aminomalonate-semialdehyde

> <Source_Id>
2-AMINOMALONATE-SEMIALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-aminomalonate-semialdehyde

> <Canonical_Smiles>
NC(C=O)C(=O)O

> <MMDid>
18732

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Synonyms>
2-(beta-D-glucosyl)-sn-glycerol-3-phosphate

> <Source_Id>
2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(beta-D-glucosyl)-sn-glycerol-3-phosphate

> <Canonical_Smiles>
OCC(COP(=O)(O)O)OC1OC(CO)C(O)C(O)C1O

> <MMDid>
18733

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
M  END
> <Synonyms>
2-bromoethylamine

> <Source_Id>
2-BROMOETHYLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-bromoethylamine

> <Canonical_Smiles>
NCCBr

> <MMDid>
18734

> <Molecular_Formula>
C2H6BrN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.9683616

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Synonyms>
2-carboxy-D-arabinitol

> <Source_Id>
2-CARBOXY-D-ARABINITOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-carboxy-D-arabinitol

> <Canonical_Smiles>
OCC(O)C(O)C(O)(CO)C(=O)O

> <MMDid>
18735

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
2-carboxymuconate

> <Source_Id>
2-CARBOXYMUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-carboxymuconate

> <Canonical_Smiles>
OC(=O)C=CC=C(C(=O)O)C(=O)O

> <MMDid>
18736

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11  5  1  0
M  END
> <Synonyms>
2-chloro-trans-dienelactone
cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide
trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide

> <Source_Id>
2-CHLORO-TRANS-DIENELACTONE
CIS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-EN-
TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
2-chloro-trans-dienelactone

> <Canonical_Smiles>
OC(=O)C=C1OC(=O)C(=C1)Cl

> <MMDid>
18737

> <Molecular_Formula>
C6H3ClO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.97198771

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
M  END
> <Synonyms>
2-chloroethylamine

> <Source_Id>
2-CHLOROETHYLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-chloroethylamine

> <Canonical_Smiles>
NCCCl

> <MMDid>
18738

> <Molecular_Formula>
C2H6ClN

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
79.01887671

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
2-dehydro-3-deoxy-D-fuconate

> <Source_Id>
2-DEHYDRO-3-DEOXY-D-FUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-dehydro-3-deoxy-D-fuconate

> <Canonical_Smiles>
CC(O)C(O)C(=CC(=O)O)O

> <MMDid>
18739

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 13 15  1  0
M  END
> <Synonyms>
2-deoxy-D-glucose 6-phosphate
2-Deoxy-Glucose-6-Phosphate

> <Source_Id>
2-DEOXY-D-GLUCOSE-6-PHOSPHATE
DB02604

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-deoxy-D-glucose 6-phosphate

> <Canonical_Smiles>
OC1CC(O)C(O)C(COP(=O)(O)O)O1

> <MMDid>
18740

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Synonyms>
2-deoxyglucose-6-phosphate

> <Source_Id>
2-DEOXYGLUCOSE-6-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-deoxyglucose-6-phosphate

> <Canonical_Smiles>
OC(COP(O)(O)O)C(O)C(O)CC=O

> <MMDid>
18741

> <Molecular_Formula>
C6H15O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.050457

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
2-hydroxy-3-keto-5-methylthio-1-phosphopentene

> <Source_Id>
2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-3-keto-5-methylthio-1-phosphopentene

> <Canonical_Smiles>
CSCCC(=O)C(=COP(=O)(O)O)O

> <MMDid>
18742

> <Molecular_Formula>
C6H11O6PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.001398

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  2   3  -1   7  -1
M  END
> <Synonyms>
2-hydroxymalonate
Tartronate

> <Source_Id>
2-HYDROXYMALONATE
DB03680

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-hydroxymalonate

> <Canonical_Smiles>
OC(C(=O)[O-])C(=O)[O-]

> <MMDid>
18743

> <Molecular_Formula>
C3H2O5

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
117.989127

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 50  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  2  0
 52 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 64 65  2  3
 65 61  1  0
 63 66  1  0
 66 67  1  0
 66 68  2  3
 68 69  1  0
 69 70  2  3
 70 62  1  0
M  END
> <Synonyms>
2-hydroxyphytanoyl-CoA

> <Source_Id>
2-HYDROXYPHYTANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxyphytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18744

> <Molecular_Formula>
C41H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.402395

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <Synonyms>
2-methoxyethylamine

> <Source_Id>
2-METHOXYETHYLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methoxyethylamine

> <Canonical_Smiles>
COCCN

> <MMDid>
18745

> <Molecular_Formula>
C3H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.068414

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
M  END
> <Synonyms>
2-methylpropanal O-methyloxime

> <Source_Id>
2-METHYLPROPANAL-O-METHYLOXIME

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methylpropanal O-methyloxime

> <Canonical_Smiles>
CON=CC(C)C

> <MMDid>
18746

> <Molecular_Formula>
C5H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.084064

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  2  0
M  CHG  1  10  -1
M  END
> <Synonyms>
2-oxopropyl-CoM

> <Source_Id>
2-OXOPROPYL-COM

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxopropyl-CoM

> <Canonical_Smiles>
CC(=O)CSCCS(=O)(=O)[O-]

> <MMDid>
18747

> <Molecular_Formula>
C5H9O4S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
196.993678

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
2-oxophytanate

> <Source_Id>
2-OXYPHYTANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxophytanate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O

> <MMDid>
18748

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  2  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Synonyms>
2-phosphono-3-sulfoproprionate

> <Source_Id>
2-PHOSPHONO-3-SULFOPROPRIONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-phosphono-3-sulfoproprionate

> <Canonical_Smiles>
OC(=O)C(P(=O)(O)O)S(=O)(=O)O

> <MMDid>
18749

> <Molecular_Formula>
C2H5O8PS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.944278

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  3
M  END
> <Synonyms>
2-pyrazoline

> <Source_Id>
2-PYRAZOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-pyrazoline

> <Canonical_Smiles>
C1CC=[NH]N1

> <MMDid>
18750

> <Molecular_Formula>
C3H7N2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
71.060923

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
M  END
> <Synonyms>
2-transS6-trans-farnesal

> <Source_Id>
2-TRANS6-TRANS-FARNESAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-transS6-trans-farnesal

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC=O)C)C)C

> <MMDid>
18751

> <Molecular_Formula>
C15H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.182715

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  6  2  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 15 24  1  0
M  END
> <Synonyms>
20-hydroxy-3-oxopregn-4-en-21-al

> <Source_Id>
20-HYDROXY-3-OXOPREGN-4-EN-21-AL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20-hydroxy-3-oxopregn-4-en-21-al

> <Canonical_Smiles>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(O)C=O

> <MMDid>
18752

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Synonyms>
20-hydroxy-leukotriene-E4

> <Source_Id>
20-HYDROXY-LEUKOTRIENE-E4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20-hydroxy-leukotriene-E4

> <Canonical_Smiles>
NC(CSC(C=CC=CC=CCC=CCCCCCO)C(O)CCCC(=O)O)C(=O)O

> <MMDid>
18753

> <Molecular_Formula>
C23H37NO6S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.23416

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14- tetraenoate

> <Source_Id>
20-OH-LTB4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14- tetraenoate

> <Canonical_Smiles>
OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O

> <MMDid>
18754

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 42 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 10  2  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 18  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 22  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 32  1  0
 39 41  1  0
 41 42  1  0
M  END
> <Synonyms>
(20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol 3-o-beta-D-glucoside

> <Source_Id>
20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol 3-o-beta-D-glucoside

> <Canonical_Smiles>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC6OC(CO)C(O)C(O)C6O)OC17CCC(C)(CO)O7

> <MMDid>
18755

> <Molecular_Formula>
C33H52O9

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.361135

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  1  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  9  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 14  1  0
 22 23  1  0
M  END
> <Synonyms>
2,3-dihydrogossypetin

> <Source_Id>
23-DIHYDROGOSSYPETIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-dihydrogossypetin

> <Canonical_Smiles>
OC1C(Oc2c(O)c(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
18756

> <Molecular_Formula>
C15H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.05322

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 10  1  0
M  END
> <Synonyms>
2,3-dihydroxybenzoylserine
N-23-dihydroxybenzoyl-L-serine
2,3,-Dihydroxybenzoylserine

> <Source_Id>
23-DIHYDROXYBENZOYLSERINE-MULTIMERS
N-23-DIHYDROXYBENZOYL-L-SERINE
DB02710

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
2,3-dihydroxybenzoylserine

> <Canonical_Smiles>
OCC(NC(=O)c1cccc(O)c1O)C(=O)O

> <MMDid>
18757

> <Molecular_Formula>
C10H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.058639

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 28 21  1  0
 25 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 24  1  0
M  END
> <Synonyms>
vitamin K 2,3-epoxide
Vitamin K epoxide

> <Source_Id>
23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ
C05849

> <Source>
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
vitamin K 2,3-epoxide

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCC12OC1(C)C(=O)c3ccccc3C2=O)C

> <MMDid>
18758

> <Molecular_Formula>
C31H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.344695

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
2,4-dichloro-cis,cis-muconate

> <Source_Id>
24-DICHLORO-CISCIS-MUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-dichloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C=C(Cl)C=C(Cl)C(=O)O

> <MMDid>
18759

> <Molecular_Formula>
C6H4Cl2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.94866542

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  2  0
  7 11  1  0
 11 12  2  3
 12  1  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
M  END
> <Synonyms>
246-trinitrobenzene

> <Source_Id>
246-TRINITROBENZENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
246-trinitrobenzene

> <Canonical_Smiles>
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O

> <MMDid>
18760

> <Molecular_Formula>
C6H3N3O6

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.002187

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 11  1  0
 18 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 21  1  0
M  END
> <Synonyms>
(24R)-24-methylcycloarta-25-en-3-beta-ol

> <Source_Id>
24R-24-METHYLCYCLOARTA-825-DIEN-3-BET

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(24R)-24-methylcycloarta-25-en-3-beta-ol

> <Canonical_Smiles>
CC(CCC(C)C(=C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C

> <MMDid>
18761

> <Molecular_Formula>
C31H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.401815

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <Synonyms>
2,5-didehydro-D-gluconate

> <Source_Id>
25-DIDEHYDRO-D-GLUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-didehydro-D-gluconate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(=O)C(=O)O

> <MMDid>
18762

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910592D

 41 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 28  1  0
 28 35  1  0
 35 36  1  0
 35 37  1  0
 37 26  1  0
 37 38  1  0
 38 24  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 20  1  0
M  END
> <Synonyms>
(25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside
(25S)-5-beta-spirostan-3-beta-ol 3-0-beta-D-glucoside

> <Source_Id>
25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET
CPD-1947

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(25S)-5beta-spirostan-3beta-ol 3-O-beta-D- glucoside

> <Canonical_Smiles>
CC1CCC2(OC1)OC3CC4C5CCC6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(O)C(O)C7O

> <MMDid>
18763

> <Molecular_Formula>
C33H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.38187

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 13 16  2  0
M  END
> <Synonyms>
2-C-methyl-D-erythritol-2,4-cyclodiphosphate
2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate

> <Source_Id>
2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE
DB03961

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
2-C-methyl-D-erythritol-2,4-cyclodiphosphate

> <Canonical_Smiles>
CC1(CO)OP(=O)(O)OP(=O)(O)OCC1O

> <MMDid>
18764

> <Molecular_Formula>
C5H12O9P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.995659

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
(2R)-O-phospho-3-sulfolactate
L-sulfolactate phosphate

> <Source_Id>
2R-O-PHOSPHO-3-SULFOLACTATE
CPD-366

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(2R)-O-phospho-3-sulfolactate

> <Canonical_Smiles>
OC(=O)C(CS(=O)(=O)O)OP(=O)(O)O

> <MMDid>
18765

> <Molecular_Formula>
C3H7O9PS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.954843

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  2  3
 49 45  1  0
 47 50  1  0
 50 51  1  0
 50 52  2  3
 52 53  1  0
 53 54  2  3
 54 46  1  0
M  END
> <Synonyms>
3-acetoacetyl-CoA
acetoacetyl-CoA
Acetoacetyl-Coenzyme A

> <Source_Id>
3-ACETOACETYL-COA
ACETOACETYL-COA
DB03059

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3-acetoacetyl-CoA

> <Canonical_Smiles>
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18766

> <Molecular_Formula>
C25H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.136345

$$$$

  SciTegic01210910592D

 76 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 33  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 34 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 51 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
M  END
> <Synonyms>
3-(acyloxy)acyl group of bacterial toxin

> <Source_Id>
3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(acyloxy)acyl group of bacterial toxin

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)OC(CO)C1OP(=O)(O)O

> <MMDid>
18767

> <Molecular_Formula>
C60H114NO14P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1103.797696

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  4  1  0
  4 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20  2  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 27 32  1  0
 32 33  1  0
 33 19  1  0
 33 24  1  0
 24 34  1  0
M  END
> <Synonyms>
3-alpha-hydroxyglycyrrhetinate
glycyrrhetinate

> <Source_Id>
3-ALPHA-HYDROXYGLYCYRRHETINATE
GLYCYRRHETINATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-alpha-hydroxyglycyrrhetinate

> <Canonical_Smiles>
CC1(C)C(O)CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O

> <MMDid>
18768

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 16  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 21  1  0
M  END
> <Synonyms>
3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-al

> <Source_Id>
3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-al

> <Canonical_Smiles>
CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C=O

> <MMDid>
18769

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Synonyms>
3-beta-D-galactosyl-sn-glycerol

> <Source_Id>
3-B-D-GALACTOSYL-SN-GLYCEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-beta-D-galactosyl-sn-glycerol

> <Canonical_Smiles>
OCC(O)COC1OC(CO)C(O)C(O)C1O

> <MMDid>
18770

> <Molecular_Formula>
C9H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.10017

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Synonyms>
3-bromopyruvate

> <Source_Id>
3-BROMOPYRUVATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-bromopyruvate

> <Canonical_Smiles>
OC(=O)C(=O)CBr

> <MMDid>
18771

> <Molecular_Formula>
C3H3BrO3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.9265576

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
3-deazaadenine

> <Source_Id>
3-DEAZAADENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-deazaadenine

> <Canonical_Smiles>
Nc1nccc2[nH]cnc12

> <MMDid>
18772

> <Molecular_Formula>
C6H6N4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.059246

$$$$

  SciTegic01210910592D

 34 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  6  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 11  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 13 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 21 26  1  0
 26 27  2  3
 27 12  1  0
 27 28  1  0
 28  2  1  0
 28 29  1  0
 29 30  2  3
 30 26  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
M  END
> <Synonyms>
3'-demethylstaurosporine

> <Source_Id>
3-DEMETHYLSTAUROSPORINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-demethylstaurosporine

> <Canonical_Smiles>
CNC1CC2OC(C)(C1O)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <MMDid>
18773

> <Molecular_Formula>
C27H24N4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.184841

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  2  3
 38 31  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <Synonyms>
3-hexaprenyl-4,5-dihydroxybenzoate

> <Source_Id>
3-HEXAPRENYL-45-DIHYDROXYBENZOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hexaprenyl-4,5-dihydroxybenzoate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1cc(cc(O)c1O)C(=O)O)C)C)C)C)C)C

> <MMDid>
18774

> <Molecular_Formula>
C37H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.40221

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 21  1  0
 29 30  2  0
 28 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 27  1  0
M  END
> <Synonyms>
3-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone

> <Source_Id>
3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCC1(O)C(C)C(=O)c2ccccc2C1=O)C

> <MMDid>
18775

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 23 18  1  0
M  END
> <Synonyms>
3-hydroxy-2-oxindole-3-acetyl-asp

> <Source_Id>
3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-2-oxindole-3-acetyl-asp

> <Canonical_Smiles>
OC(=O)CC(NC(=O)CC1(O)C(=O)Nc2ccccc12)C(=O)O

> <MMDid>
18776

> <Molecular_Formula>
C14H14N2O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.080103

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 42  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 44 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 53  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  2  3
 62 54  1  0
M  END
> <Synonyms>
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-coa

> <Source_Id>
3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-coa

> <Canonical_Smiles>
CC(=CCCC(O)(CC=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
18777

> <Molecular_Formula>
C32H52N7O19P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.22516

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 14  1  0
 24 25  2  0
M  END
> <Synonyms>
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1 (10),2-dien-4-oate

> <Source_Id>
3-HYDROXY-5917-TRIOXO-45910-DISECOA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1 (10),2-dien-4-oate

> <Canonical_Smiles>
CC(=CC=C(O)C(=O)O)C(=O)CCC1C2CCC(=O)C2(C)CCC1=O

> <MMDid>
18778

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
3-hydroxy-L-proline

> <Source_Id>
3-HYDROXY-L-PROLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-L-proline

> <Canonical_Smiles>
OC1CCNC1C(=O)O

> <MMDid>
18779

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
  4 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  3
 23 14  1  0
M  END
> <Synonyms>
3'-hydroxy-N-methyl-(S)-coclaurine

> <Source_Id>
3-HYDROXY-N-METHYL-S-COCLAURINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3'-hydroxy-N-methyl-(S)-coclaurine

> <Canonical_Smiles>
COc1cc2CCN(C)C(Cc3ccc(O)c(O)c3)c2cc1O

> <MMDid>
18780

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
3-hydroxy-N6,N6,N6-trimethyl-L-lysine

> <Source_Id>
3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-N6,N6,N6-trimethyl-L-lysine

> <Canonical_Smiles>
C[N+](C)(C)CCCC(O)C(N)C(=O)O

> <MMDid>
18781

> <Molecular_Formula>
C9H21N2O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
205.155767

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
  1 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
3-hydroxyadipyl-CoA

> <Source_Id>
3-HYDROXYADIPYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxyadipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(=O)O

> <MMDid>
18782

> <Molecular_Formula>
C27H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.157475

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 46 49  1  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
3-hydroxypimelyl-CoA

> <Source_Id>
3-HYDROXYPIMELYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxypimelyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(=O)O

> <MMDid>
18783

> <Molecular_Formula>
C28H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.173125

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
3-hydroxyquinine

> <Source_Id>
3-HYDROXYQUININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxyquinine

> <Canonical_Smiles>
COc1ccc2nccc(C(O)C3CC4CCN3CC4(O)C=C)c2c1

> <MMDid>
18784

> <Molecular_Formula>
C20H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.178693

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  5  2  3
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  6  1  0
M  END
> <Synonyms>
indole-3-glyoxal

> <Source_Id>
3-INDOLEGLYOXAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-glyoxal

> <Canonical_Smiles>
O=CC(=O)c1c[nH]c2ccccc12

> <MMDid>
18785

> <Molecular_Formula>
C10H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.047679

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
3-mercapto-2-mercaptomethylpropanoate

> <Source_Id>
3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-mercapto-2-mercaptomethylpropanoate

> <Canonical_Smiles>
[O-]C(=O)C(CS)CS

> <MMDid>
18786

> <Molecular_Formula>
C4H7O2S2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
150.988198

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 51  1  0
M  END
> <Synonyms>
3-methylbenzoyl-CoA

> <Source_Id>
3-METHYLBENZOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylbenzoyl-CoA

> <Canonical_Smiles>
Cc1cccc(c1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
18787

> <Molecular_Formula>
C29H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.15708

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 10  1  0
M  END
> <Synonyms>
(3-methylbenzyl)succinate

> <Source_Id>
3-METHYLBENZYLSUCCINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3-methylbenzyl)succinate

> <Canonical_Smiles>
Cc1cccc(CC(CC(=O)O)C(=O)O)c1

> <MMDid>
18788

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 24 25  2  3
 25 19  1  0
  1 26  2  0
  1 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 43  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 45 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 54  1  0
 56 59  1  0
 59 60  1  0
 59 61  2  3
 61 62  1  0
 62 63  2  3
 63 55  1  0
M  END
> <Synonyms>
(3-methylbenzyl)succinyl-CoA

> <Source_Id>
3-METHYLBENZYLSUCCINYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3-methylbenzyl)succinyl-CoA

> <Canonical_Smiles>
Cc1cccc(CC(CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)c1

> <MMDid>
18789

> <Molecular_Formula>
C33H48N7O19P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.19386

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 14  1  0
  1 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 43  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 45 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 54  1  0
 56 59  1  0
 59 60  1  0
 59 61  2  3
 61 62  1  0
 62 63  2  3
 63 55  1  0
M  END
> <Synonyms>
(3-methylphenyl)itaconyl-CoA

> <Source_Id>
3-METHYLPHENYLITACONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3-methylphenyl)itaconyl-CoA

> <Canonical_Smiles>
Cc1cccc(C=C(CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)c1

> <MMDid>
18790

> <Molecular_Formula>
C33H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
969.17821

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  1  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
3-nitroacrylate

> <Source_Id>
3-NITROACRYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitroacrylate

> <Canonical_Smiles>
OC(=O)C=CN(=O)=O

> <MMDid>
18791

> <Molecular_Formula>
C3H3NO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.006209

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
M  CHG  2   6   1   7  -1
M  END
> <Synonyms>
3-nitrobenzyl alcohol

> <Source_Id>
3-NITROBENZYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitrobenzyl alcohol

> <Canonical_Smiles>
OCc1cccc(c1)[N+](=O)[O-]

> <MMDid>
18792

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 13  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 24  1  0
M  END
> <Synonyms>
3-(O-beta-glucosyl)-2-oxindole-3-acetyl-asp

> <Source_Id>
3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(O-beta-glucosyl)-2-oxindole-3-acetyl-asp

> <Canonical_Smiles>
OCC1OC(OC2(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)Nc3ccccc23)C(O)C(O)C1O

> <MMDid>
18793

> <Molecular_Formula>
C20H24N2O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.132928

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 18  1  0
M  END
> <Synonyms>
3-oxo-5-beta-cholanate

> <Source_Id>
3-OXO-5-BETA-CHOLANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-5-beta-cholanate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
18794

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 76 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 56  1  0
 64 65  1  0
 62 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 61  1  0
 69 70  1  0
 67 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 66  1  0
 66 76  1  0
M  END
> <Synonyms>
3-oxo-cholyl-CoA

> <Source_Id>
3-OXO-CHOLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-cholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6C(O)CC7CC(=O)CCC7(C)C6CC(O)C45C

> <MMDid>
18795

> <Molecular_Formula>
C45H72N7O20P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1155.376575

$$$$

  SciTegic01210910592D

 76 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 56  1  0
 64 65  1  0
 62 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 61  1  0
 69 70  1  0
 67 71  2  3
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 66  1  0
 66 76  1  0
M  END
> <Synonyms>
3-oxo-delta4-cholyl-CoA

> <Source_Id>
3-OXO-DELTA4-CHOLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-delta4-cholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6C(O)CC7=CC(=O)CCC7(C)C6CC(O)C45C

> <MMDid>
18796

> <Molecular_Formula>
C45H70N7O20P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1153.360925

$$$$

  SciTegic01210910592D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 25  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  2  3
 34 26  1  0
  2 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 56  1  0
 62 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 61  1  0
 68 71  2  3
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 66  1  0
M  END
> <Synonyms>
3-oxo-delta4-deoxycholyl-CoA

> <Source_Id>
3-OXO-DELTA4-DEOXYCHOLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-delta4-deoxycholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6CCC7=CC(=O)CCC7(C)C6CC(O)C45C

> <MMDid>
18797

> <Molecular_Formula>
C45H70N7O19P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1137.36601

$$$$

  SciTegic01210910592D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 23 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 32  1  0
 34 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  2  3
 41 33  1  0
  1 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 55  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 56  1  0
 61 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  3
 68 60  1  0
 66 69  2  3
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 65  1  0
 65 74  1  0
 56 75  1  0
M  END
> <Synonyms>
3-oxo-delta4,6-cholyl-CoA

> <Source_Id>
3-OXO-DELTA46-CHOLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-delta4,6-cholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6C=CC7=CC(=O)CCC7(C)C6CC(O)C45C

> <MMDid>
18798

> <Molecular_Formula>
C45H68N7O19P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1135.35036

$$$$

  SciTegic01210910592D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 55  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 56  1  0
 61 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 60  1  0
 67 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 65  1  0
 56 75  1  0
M  END
> <Synonyms>
3-oxo-deoxycholyl-CoA

> <Source_Id>
3-OXO-DEOXYCHOLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-deoxycholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6CCC7CC(=O)CCC7(C)C6CC(O)C45C

> <MMDid>
18799

> <Molecular_Formula>
C45H72N7O19P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1139.38166

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  4  1  0
  4 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20  2  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 27 32  1  0
 32 33  1  0
 33 19  1  0
 33 24  1  0
 24 34  1  0
M  END
> <Synonyms>
3-oxoglycyrrhetinate

> <Source_Id>
3-OXOGLYCYRRHETINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxoglycyrrhetinate

> <Canonical_Smiles>
CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)C2(C)CCC1=O

> <MMDid>
18800

> <Molecular_Formula>
C30H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.32396

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 46  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  2  0
 48 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 57  1  0
 59 62  1  0
 62 63  1  0
 62 64  2  3
 64 65  1  0
 65 66  2  3
 66 58  1  0
M  END
> <Synonyms>
3-oxopalmitoyl-CoA

> <Source_Id>
3-OXOPALMITOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxopalmitoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18801

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 46 49  1  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
3-oxopimelyl-CoA

> <Source_Id>
3-OXOPIMELOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxopimelyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O

> <MMDid>
18802

> <Molecular_Formula>
C28H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.157475

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 49  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 56 59  1  0
 51 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  2  3
 64 60  1  0
 62 65  1  0
 65 66  1  0
 65 67  2  3
 67 68  1  0
 68 69  2  3
 69 61  1  0
M  END
> <Synonyms>
3-oxopristanoyl-CoA

> <Source_Id>
3-OXOPRISTANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxopristanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18803

> <Molecular_Formula>
C40H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.371095

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7  1  1  0
  3 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 11  2  3
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 35  1  0
  1 44  2  0
M  CHG  2  20  -1  32  -1
M  END
> <Synonyms>
(3Z)-phycocyanobilin

> <Source_Id>
3Z-PHYCOCYANOBILIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-phycocyanobilin

> <Canonical_Smiles>
CCC1=C(C)C(=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(C)(C)C4=CC)c(C)c3CCC(=O)[O-])C(=C2C)CCC(=O)[O-])NC1=O

> <MMDid>
18804

> <Molecular_Formula>
C34H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
598.278038

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  4 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 11  2  3
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  2  0
 38 42  1  0
 42 43  1  0
M  CHG  2  20  -1  32  -1
M  END
> <Synonyms>
(3Z)-phycoerythrobilin

> <Source_Id>
3Z-PHYCOERYTHROBILIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-phycoerythrobilin

> <Canonical_Smiles>
CCC1=C(C)C(CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(C)C4=CC)c(C)c3CCC(=O)[O-])C(=C2C)CCC(=O)[O-])NC1=O

> <MMDid>
18805

> <Molecular_Formula>
C33H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
586.278038

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
4-(3-pyridyl)-butanoate

> <Source_Id>
4-3-PYRIDYL-BUTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(3-pyridyl)-butanoate

> <Canonical_Smiles>
OC(=O)CCCc1cccnc1

> <MMDid>
18806

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
4-acetamidobutanoyl-coA

> <Source_Id>
4-ACETAMIDOBUTANOYL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-acetamidobutanoyl-coA

> <Canonical_Smiles>
CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18807

> <Molecular_Formula>
C27H45N8O18P3S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.178544

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  2  3
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 19  1  0
M  END
> <Synonyms>
4alpha-methyl-5alpha-cholest-7-en-3-one

> <Source_Id>
4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-methyl-5alpha-cholest-7-en-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4C(C)C(=O)CCC4(C)C3CCC12C

> <MMDid>
18808

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  2  3
 49 45  1  0
 47 50  1  0
 50 51  1  0
 50 52  2  3
 52 53  1  0
 53 54  2  3
 54 46  1  0
M  END
> <Synonyms>
4-aminobutanoyl-coA

> <Source_Id>
4-AMINOBUTANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-aminobutanoyl-coA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCN

> <MMDid>
18809

> <Molecular_Formula>
C25H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.167979

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 13 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 11  1  0
M  END
> <Synonyms>
4-androstene-3,17-dione

> <Source_Id>
4-ANDROSTENE-317-DIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-androstene-3,17-dione

> <Canonical_Smiles>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O

> <MMDid>
18810

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
4-carboxy-2-hydroxy-cis,cis-muconate
4-carboxy-2-hydroxyhexa-2,4-dienedioate

> <Source_Id>
4-CARBOXY-2-HYDROXY-CISCIS-MUCONATE
CPD-185

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-carboxy-2-hydroxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C=C(C=C(O)C(=O)O)C(=O)O

> <MMDid>
18811

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
4-carboxybenzaldehyde

> <Source_Id>
4-CARBOXYBENZALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-carboxybenzaldehyde

> <Canonical_Smiles>
OC(=O)c1ccc(C=O)cc1

> <MMDid>
18812

> <Molecular_Formula>
C8H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.031695

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  3
 11  3  1  0
M  END
> <Synonyms>
4-carboxybenzyl alcohol

> <Source_Id>
4-CARBOXYBENZYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-carboxybenzyl alcohol

> <Canonical_Smiles>
OCc1ccc(cc1)C(=O)O

> <MMDid>
18813

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  6  8  1  0
  1  9  1  0
M  END
> <Synonyms>
4-chlororesorcinol

> <Source_Id>
4-CHLORORESORCINOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-chlororesorcinol

> <Canonical_Smiles>
Oc1ccc(Cl)c(O)c1

> <MMDid>
18814

> <Molecular_Formula>
C6H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.99780771

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 20  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Synonyms>
4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate

> <Source_Id>
4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(O)C1OC2OC(=CC(O)C2O)C(=O)O

> <MMDid>
18815

> <Molecular_Formula>
C14H21NO14S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.06828

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Synonyms>
4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine

> <Source_Id>
4-DEOXY-BETA-ETCETERA-GALACTOSAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(O)C1OC2OC(=CC(O)C2O)C(=O)O

> <MMDid>
18816

> <Molecular_Formula>
C14H21NO11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.111464

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 22  1  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 42  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  2  0
 44 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 53  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  2  3
 62 54  1  0
M  END
> <Synonyms>
4-hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

> <Source_Id>
4-HYDROXY-ETCETERA-HYDROXYPROPIONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
18817

> <Molecular_Formula>
C31H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
961.173125

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  4  1  0
M  END
> <Synonyms>
4-hydroxy-L-proline
cis-4-hydroxy-D-proline

> <Source_Id>
4-HYDROXY-L-PROLINE
CIS-4-HYDROXY-D-PROLINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-hydroxy-L-proline

> <Canonical_Smiles>
OC1CNC(C1)C(=O)O

> <MMDid>
18818

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  3
 21 13  1  0
M  CHG  2  17   1  19  -1
M  END
> <Synonyms>
4-nitrophenyl-3-ketovalidamine

> <Source_Id>
4-NITROPHENYL-3-KETOVALIDAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-nitrophenyl-3-ketovalidamine

> <Canonical_Smiles>
OCC1CC(Nc2ccc(cc2)[N+](=O)[O-])C(O)C(=O)C1O

> <MMDid>
18819

> <Molecular_Formula>
C13H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.100838

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
4-oxalomesaconate

> <Source_Id>
4-OXALOMESACONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-oxalomesaconate

> <Canonical_Smiles>
OC(=O)C=C(CC(=O)C(=O)O)C(=O)O

> <MMDid>
18820

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  CHG  1   3  -1
M  END
> <Synonyms>
4-(phosphonooxy)-threonine

> <Source_Id>
4-PHOSPHONOOXY-THREONINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(phosphonooxy)-threonine

> <Canonical_Smiles>
NC(C(O)COP(=O)(O)O)C(=O)[O-]

> <MMDid>
18821

> <Molecular_Formula>
C4H9NO7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
214.011117

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
M  END
> <Synonyms>
4,5-cis-dihydroxy-1,2-dithiacyclohexane
oxidized dithiothreitol
Dithiane Diol
(4s,5s)-1,2-Dithiane-4,5-Diol

> <Source_Id>
45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE
OXIDIZED-DITHIOTHREITOL
DB01822
DB02693

> <Source>
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
4,5-cis-dihydroxy-1,2-dithiacyclohexane

> <Canonical_Smiles>
OC1CSSCC1O

> <MMDid>
18822

> <Molecular_Formula>
C4H8O2S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.996572

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 45  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  1  0
 47 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 56  1  0
 58 61  1  0
 61 62  1  0
 61 63  2  3
 63 64  1  0
 64 65  2  3
 65 57  1  0
M  END
> <Synonyms>
4,8,12-trimethyltridecanoyl-CoA

> <Source_Id>
4812-TRIMETHYLTRIDECANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,8,12-trimethyltridecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18823

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  1  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone

> <Source_Id>
5-AMINO-4-CHLORO-2-2-HYDROXYMUCONOYL-3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone

> <Canonical_Smiles>
NC1=C(Cl)C(=O)N(N=C1)C(=O)C(=CC=CC(=O)O)O

> <MMDid>
18824

> <Molecular_Formula>
C10H8ClN3O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.01524971

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 12  1  0
  7  2  1  0
M  END
> <Synonyms>
5-beta-androstane-3,17-dione
5alpha-Androstan-3,17-Dione

> <Source_Id>
5-BETA-ANDROSTANE-317-DIONE
DB03620

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5-beta-androstane-3,17-dione

> <Canonical_Smiles>
CC12CCC(=O)CC1CCC3C2CCC4(C)C3CCC4=O

> <MMDid>
18825

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 15  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 20  1  0
M  END
> <Synonyms>
5-beta-cholestane-3alpha,7alpha,12alpha-triol

> <Source_Id>
5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-beta-cholestane-3alpha,7alpha,12alpha-triol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
18826

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 16  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 21  1  0
M  END
> <Synonyms>
5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol

> <Source_Id>
5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol

> <Canonical_Smiles>
CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
18827

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
5-hydroxy-4-imidazoleacetate

> <Source_Id>
5-HYDROXY-4-IMIDAZOLEACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-4-imidazoleacetate

> <Canonical_Smiles>
OC(=O)Cc1nc[nH]c1O

> <MMDid>
18828

> <Molecular_Formula>
C5H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.037843

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
 12 14  1  0
M  END
> <Synonyms>
5-hydroxy-coniferaldehyde

> <Source_Id>
5-HYDROXY-CONIFERALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-coniferaldehyde

> <Canonical_Smiles>
COc1cc(C=CC=O)cc(O)c1O

> <MMDid>
18829

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
M  END
> <Synonyms>
5-hydroxy-CTP

> <Source_Id>
5-HYDROXY-CTP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-CTP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1O)C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O

> <MMDid>
18830

> <Molecular_Formula>
C9H16N3O15P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.979433

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  3
 15  6  1  0
M  END
> <Synonyms>
5-hydroxy-ferulic-acid

> <Source_Id>
5-HYDROXY-FERULIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-ferulic-acid

> <Canonical_Smiles>
COc1cc(C=CC(=O)O)cc(O)c1O

> <MMDid>
18831

> <Molecular_Formula>
C10H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.052825

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  1  1  0
 10 12  1  0
  8 13  1  0
  8  1  1  0
M  CHG  1  12  -1
M  END
> <Synonyms>
5-hydroxyisourate

> <Source_Id>
5-HYDROXYISOURATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxyisourate

> <Canonical_Smiles>
OC12NC(=NC1=NC(=O)NC2=O)[O-]

> <MMDid>
18832

> <Molecular_Formula>
C5H3N4O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
183.014882

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 35  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  2  0
 37 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 46  1  0
 48 51  1  0
 51 52  1  0
 51 53  2  3
 53 54  1  0
 54 55  2  3
 55 47  1  0
M  END
> <Synonyms>
5-hydroxypentanoyl-CoA

> <Source_Id>
5-HYDROXYPENTANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxypentanoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCO

> <MMDid>
18833

> <Molecular_Formula>
C26H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.167645

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 24 19  2  3
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  1  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
5-hydroxythiophene-2-carbonyl-CoA

> <Source_Id>
5-HYDROXYTHIOPHENE-2-CARBONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxythiophene-2-carbonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)s4

> <MMDid>
18834

> <Molecular_Formula>
C26H38N7O18P3S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.092766

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
M  END
> <Synonyms>
5-isobutylthioribose

> <Source_Id>
5-ISOBUTYLTHIORIBOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-isobutylthioribose

> <Canonical_Smiles>
CC(C)CSCC(O)C(O)C(O)C=O

> <MMDid>
18835

> <Molecular_Formula>
C9H18O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.092581

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16  9  1  0
M  END
> <Synonyms>
5-methyl-DL-tryptophan

> <Source_Id>
5-METHYL-DL-TRYPTOPHAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methyl-DL-tryptophan

> <Canonical_Smiles>
Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1

> <MMDid>
18836

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 11  2  3
 13 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 12  1  0
M  END
> <Synonyms>
5'-methylthioformycin

> <Source_Id>
5-METHYLTHIOFORMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-methylthioformycin

> <Canonical_Smiles>
CSCC1OC(C(O)C1O)c2n[nH]c3c(N)ncnc23

> <MMDid>
18837

> <Molecular_Formula>
C11H15N5O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.089561

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  2  3
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 13  1  0
M  END
> <Synonyms>
5'-methylthiotubercidin
5'-Deoxy-5'-(Methylthio)-Tubercidin

> <Source_Id>
5-METHYLTHIOTUBERCIDIN
DB02933

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5'-methylthiotubercidin

> <Canonical_Smiles>
CSCC1OC(C(O)C1O)n2ccc3c(N)ncnc23

> <MMDid>
18838

> <Molecular_Formula>
C12H16N4O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.094312

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 12 14  1  0
M  END
> <Synonyms>
5-phospho-beta-D-ribosyl-amine

> <Source_Id>
5-P-BETA-D-RIBOSYL-AMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-phospho-beta-D-ribosyl-amine

> <Canonical_Smiles>
NC1OC(COP(=O)(O)O)C(O)C1O

> <MMDid>
18839

> <Molecular_Formula>
C5H12NO7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.035141

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  2  0
  6 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 19  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  3
 28 20  1  0
M  END
> <Synonyms>
5'-(p-nitrophenyl)thioadenosine

> <Source_Id>
5-P-NITROPHENYLTHIOADENOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-(p-nitrophenyl)thioadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CSc4ccc(cc4)N(=O)=O)C(O)C3O

> <MMDid>
18840

> <Molecular_Formula>
C16H16N6O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.09029

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  2  0
 21 25  1  0
 25 26  2  3
 26 15  1  0
M  END
> <Synonyms>
5,5'-dithio-bis(2-nitrobenzoic acid)

> <Source_Id>
55-DITHIO-BIS2-NITROBENZOIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,5'-dithio-bis(2-nitrobenzoic acid)

> <Canonical_Smiles>
OC(=O)c1cc(SSc2ccc(c(c2)C(=O)O)N(=O)=O)ccc1N(=O)=O

> <MMDid>
18841

> <Molecular_Formula>
C14H8N2O8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.97221

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 16  2  3
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
M  END
> <Synonyms>
5,7,22,24(28)-ergostatetraenol

> <Source_Id>
57222428-ERGOSTATETRAENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,7,22,24(28)-ergostatetraenol

> <Canonical_Smiles>
CC(C)C(=C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18842

> <Molecular_Formula>
C28H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.323565

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate

> <Source_Id>
5Z13E-11-ALPHA-HYDROXY-915-DIOXOPROS-ENO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(=O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O

> <MMDid>
18843

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 11 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
(5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate
(5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoate
(5Z,13E)-(15S)-11,15-dihydroxy-9-oxoprosta-5,13-dienoate

> <Source_Id>
5Z13E-15S-11-ALPHA15-DIHYDROXY-9-O
5Z13E-15S-11-ALPHA15-DIHYDROXY-9-O-ENOAT
5Z13E-15S-1115-DIHYDROXY-9-OXOPROS

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O

> <MMDid>
18844

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  1  0
 13 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5Z,13E)-6,9-alpha-epoxy-11-alpha-hydroxy-15-oxoprosta-5,13-dienoate

> <Source_Id>
5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-6,9-alpha-epoxy-11-alpha-hydroxy-15-oxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(=O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC12

> <MMDid>
18845

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
(5Z,8Z,10E,14Z)-(12S)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

> <Source_Id>
5Z8Z10E14Z-12S-12-HYDROPEROXYICOS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,8Z,10E,14Z)-(12S)-12-hydroperoxyicosa-5,8,10,14-tetraenoate

> <Canonical_Smiles>
CCCCCC=CCC(OO)C=CC=CCC=CCCCC(=O)O

> <MMDid>
18846

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
(5Z,8Z,11Z,13E)-(15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate

> <Source_Id>
5Z8Z11Z13E-15S-15-HYDROPEROXYICOS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,8Z,11Z,13E)-(15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate

> <Canonical_Smiles>
CCCCCC(OO)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
18847

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 20  1  0
 23 26  2  0
M  END
> <Synonyms>
6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

> <Source_Id>
6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate

> <Canonical_Smiles>
NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C3OP(=O)(O)OC23

> <MMDid>
18848

> <Molecular_Formula>
C12H22NO12P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.087966

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
6-carboxyhex-2-enoyl-CoA

> <Source_Id>
6-CARBOXYHEX-2-ENOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-carboxyhex-2-enoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC(=O)O

> <MMDid>
18849

> <Molecular_Formula>
C28H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.16256

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  3
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  3  1  0
 12  6  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  7  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 16  1  0
M  END
> <Synonyms>
6-demethylsterigmatocystin

> <Source_Id>
6-DEMETHYLSTERIGMATOCYSTIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-demethylsterigmatocystin

> <Canonical_Smiles>
Oc1cccc2Oc3c4C5C=COC5Oc4cc(O)c3C(=O)c12

> <MMDid>
18850

> <Molecular_Formula>
C17H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.04774

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  1  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
6-hydroxy-3-hexenoyl-CoA

> <Source_Id>
6-HYDROXY-3-HEXENOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-hydroxy-3-hexenoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=CCCO

> <MMDid>
18851

> <Molecular_Formula>
C27H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.167645

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 51  2  3
M  END
> <Synonyms>
6-hydroxycyclohex-1-ene-1-carboxyl-CoA
6-hydroxycyclohex-1-enecarbonyl-CoA

> <Source_Id>
6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA
HYDROXYCYCLOHEX-1-ENECARBONYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-hydroxycyclohex-1-ene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O

> <MMDid>
18852

> <Molecular_Formula>
C28H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.167645

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14  2  1  0
M  END
> <Synonyms>
6-hydroxymellein

> <Source_Id>
6-HYDROXYMELLEIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-hydroxymellein

> <Canonical_Smiles>
CC1Cc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
18853

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19  1  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
  1 27  1  0
M  END
> <Synonyms>
6-hydroxyprotopine

> <Source_Id>
6-HYDROXYPROTOPINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-hydroxyprotopine

> <Canonical_Smiles>
CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1O

> <MMDid>
18854

> <Molecular_Formula>
C20H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.121239

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  3
 14  6  1  0
 14 15  1  0
M  END
> <Synonyms>
6-methoxymellein

> <Source_Id>
6-METHOXYMELLEIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-methoxymellein

> <Canonical_Smiles>
COc1cc(O)c2C(=O)OC(C)Cc2c1

> <MMDid>
18855

> <Molecular_Formula>
C11H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07356

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
6-seleno-octanoate

> <Source_Id>
6-SELENO-OCTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-seleno-octanoate

> <Canonical_Smiles>
CCC([Se])CCCCC(=O)O

> <MMDid>
18856

> <Molecular_Formula>
C8H15O2Se

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.0296816

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
6-thio-octanoate

> <Source_Id>
6-THIO-OCTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-thio-octanoate

> <Canonical_Smiles>
CCC(S)CCCCC(=O)O

> <MMDid>
18857

> <Molecular_Formula>
C8H16O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.087101

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19  2  1  0
  2 20  1  0
M  END
> <Synonyms>
(-)-glycinol

> <Source_Id>
6AS11AS-36A9-TRIHYDROXYPTEROCARPAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-glycinol

> <Canonical_Smiles>
Oc1ccc2C3Oc4cc(O)ccc4C3(O)COc2c1

> <MMDid>
18858

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
(6E,8Z,11Z,14Z)-(5s)-5-hydroperoxycosa-6,8,11,14-tetraenoate

> <Source_Id>
6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6E,8Z,11Z,14Z)-(5s)-5-hydroperoxycosa-6,8,11,14-tetraenoate

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO

> <MMDid>
18859

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  2  3
 17 18  1  0
 18  7  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
(6R)-6-fluoro-EPSP
(6S)-6-fluoro-EPSP

> <Source_Id>
6R-6-FLUORO-EPSP
6S-6-FLUORO-EPSP

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(6R)-6-fluoro-EPSP

> <Canonical_Smiles>
CP(=O)(O)OC1C=C(C(F)C(OC(=O)C(=C)O)C1O)C(=O)O

> <MMDid>
18860

> <Molecular_Formula>
C11H14FO9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.0359502

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
(6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

> <Source_Id>
6Z8E10E14Z-5S12R-512-DIHYDROXYI

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

> <Canonical_Smiles>
CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O

> <MMDid>
18861

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 12 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Synonyms>
7-(5-carboxyl-5-oxopentanyl)-aminocephalosporinate

> <Source_Id>
7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-(5-carboxyl-5-oxopentanyl)-aminocephalosporinate

> <Canonical_Smiles>
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCCC(=O)C(=O)O)C2=O)C(=O)O

> <MMDid>
18862

> <Molecular_Formula>
C16H18N2O9S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.073304

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Synonyms>
7-deoxyloganate

> <Source_Id>
7-DEOXYLOGANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-deoxyloganate

> <Canonical_Smiles>
CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O

> <MMDid>
18863

> <Molecular_Formula>
C16H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.142035

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
7-deoxyloganin

> <Source_Id>
7-DEOXYLOGANIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-deoxyloganin

> <Canonical_Smiles>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(C)CCC13

> <MMDid>
18864

> <Molecular_Formula>
C17H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.157685

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9  5  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15  6  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
7-hydroxy-2-oxindole-3-acetic-acid

> <Source_Id>
7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-hydroxy-2-oxindole-3-acetic-acid

> <Canonical_Smiles>
Oc1cccc2C(CC(=O)[O-])C(=O)Nc12

> <MMDid>
18865

> <Molecular_Formula>
C10H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
206.044785

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
7-methyl-3-oxooctanoyl-CoA

> <Source_Id>
7-METHYL-3-OXOOCTANOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-methyl-3-oxooctanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
18866

> <Molecular_Formula>
C30H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.214595

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  5  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  3
 27 19  1  0
 27 10  1  0
M  END
> <Synonyms>
7-O-acetylsalutaridinol

> <Source_Id>
7-O-ACETYLSALUTARIDINOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-acetylsalutaridinol

> <Canonical_Smiles>
COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c24)C3=CC1OC(=O)C

> <MMDid>
18867

> <Molecular_Formula>
C21H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.173274

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 15 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 24  2  3
 30 31  1  0
 31 32  2  3
 32 22  1  0
 31 33  1  0
 26 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  2  3
 40 34  1  0
M  END
> <Synonyms>
7-O-(beta-D-apiofuranosyl-(1-2)-beta-D-glucosyl)-apigenin

> <Source_Id>
7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-(beta-D-apiofuranosyl-(1-2)-beta-D-glucosyl)-apigenin

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O

> <MMDid>
18868

> <Molecular_Formula>
C26H28O14

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.14791

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  3  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24 25  1  0
 25  4  1  0
 25 13  2  3
M  END
> <Synonyms>
8-O-methylsterigmatocystin

> <Source_Id>
CPD-7157

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-O-methylsterigmatocystin

> <Canonical_Smiles>
COc1cccc2Oc3c4C5C=COC5Oc4cc(OC)c3C(=O)c12

> <MMDid>
18869

> <Molecular_Formula>
C19H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.07904

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Synonyms>
(7E,9E,11Z,14Z)-(5S,6R)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11, 14-tetraenoate

> <Source_Id>
7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(7E,9E,11Z,14Z)-(5S,6R)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11, 14-tetraenoate

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=CC(SCC(N)C(=O)O)C(O)CCCC(=O)O

> <MMDid>
18870

> <Molecular_Formula>
C23H37NO5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.239245

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 23  2  3
 30 31  1  0
M  END
> <Synonyms>
8'-apo-beta-carotenol

> <Source_Id>
8-APO-BETA-CAROTENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8'-apo-beta-carotenol

> <Canonical_Smiles>
CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)CO

> <MMDid>
18871

> <Molecular_Formula>
C30H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.323565

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  3  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 11  1  0
M  END
> <Synonyms>
8-oxocoformycin

> <Source_Id>
8-OXOCOFORMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-oxocoformycin

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3CC(=O)NC=Nc23

> <MMDid>
18872

> <Molecular_Formula>
C11H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.096421

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
8-thio-octanoate

> <Source_Id>
8-THIO-OCTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-thio-octanoate

> <Canonical_Smiles>
OC(=O)CCCCCCCS

> <MMDid>
18873

> <Molecular_Formula>
C8H16O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.087101

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
9-riburonosyladenine

> <Source_Id>
9-RIBURONOSYLADENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-riburonosyladenine

> <Canonical_Smiles>
NC1=C2N=CN(C3OC(CO)C(O)C3=O)C2N=CN1

> <MMDid>
18874

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
9,10-epoxy-18-hydroxystearate

> <Source_Id>
910-EPOXY-18-HYDROXYSTEARATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,10-epoxy-18-hydroxystearate

> <Canonical_Smiles>
OCCCCCCCCC1OC1CCCCCCCC(=O)O

> <MMDid>
18875

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 13 11  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 15  1  0
M  END
> <Synonyms>
9,11-alpha-epoxypregn-4-ene-3,20-dione

> <Source_Id>
911-ALPHA-EPOXYPREGN-4-ENE-320-DIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9,11-alpha-epoxypregn-4-ene-3,20-dione

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C35OC5CC12C

> <MMDid>
18876

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 14  1  0
M  END
> <Synonyms>
a 2,4-dioxotetrahydropyrimidine D-ribonucleotide

> <Source_Id>
A-24-DIOXOTETRAHYDROPYRIMIDINE-D-RIBONU

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
a 2,4-dioxotetrahydropyrimidine D-ribonucleotide

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2CCC(=O)NC2=O

> <MMDid>
18877

> <Molecular_Formula>
C9H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.05152

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 14  1  0
 22 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 21  1  0
M  END
> <Synonyms>
a glucosyloxyanthraquinone
glucosyloxyanthraquinone

> <Source_Id>
A-GLUCOSYLOXYANTHRAQUINONE
CPD-3302

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
a glucosyloxyanthraquinone

> <Canonical_Smiles>
OCC1OC(Oc2cccc3C(=O)c4ccccc4C(=O)c23)C(O)C(O)C1O

> <MMDid>
18878

> <Molecular_Formula>
C20H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10017

$$$$

  SciTegic01210910592D

 78 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 24  1  0
 34 36  1  0
 36 37  1  0
  2 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  3
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  3
 71 72  1  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  3
 76 77  1  0
 76 78  1  0
M  END
> <Synonyms>
prenyl-P-P-GlcNAc
undecaprenyl-N-acetyl-alpha-D-glucosaminyl-pyrophosphate

> <Source_Id>
ACETYL-D-GLUCOSAMINYLDIPHOSPHO-UNDECAPRE
GLCNAC-PP-LIPID

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
prenyl-P-P-GlcNAc

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(O)C(O)C1NC(=O)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
18879

> <Molecular_Formula>
C63H105NO12P2

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1129.711203

$$$$

  SciTegic01210910592D

 92 93  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 24  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 38  1  0
 48 50  1  0
 50 51  1  0
  2 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  3
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  3
 70 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  3
 75 76  1  0
 75 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  2  3
 80 81  1  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  3
 85 86  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  3
 90 91  1  0
 90 92  1  0
M  END
> <Synonyms>
prenyl-P-P-GlcNAc-ManNAc

> <Source_Id>
ACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
prenyl-P-P-GlcNAc-ManNAc

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
18880

> <Molecular_Formula>
C71H118N2O17P2

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1332.790577

$$$$

  SciTegic01210910592D

 91 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8  2  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 44 46  1  0
  4 47  2  3
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 48  1  0
 54 55  1  0
 55  3  1  0
 49 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 65 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 78  1  0
 79 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 86 88  1  0
 85 89  1  0
 89 90  1  0
 90 59  1  0
 90 91  2  0
M  END
> <Synonyms>
actinomycinic monolactone

> <Source_Id>
ACTINOMYCINIC-MONOLACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
actinomycinic monolactone

> <Canonical_Smiles>
CC(C)C(NC(=O)C(NC(=O)C1=C(N)C(=O)C(=C2Oc3c(C)ccc(C(=O)NC4C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)c3N=C12)C)C(C)O)C(O)N6CCCC6C(O)N(C)CC(O)N(C)C(C(C)C)C(O)O

> <MMDid>
18881

> <Molecular_Formula>
C62H96N12O17

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
12

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1280.701643

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 11  1  0
M  END
> <Synonyms>
adenosine 5'-carboxamide

> <Source_Id>
ADENOSINE-5-CARBOXAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adenosine 5'-carboxamide

> <Canonical_Smiles>
NC(=O)C1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
18882

> <Molecular_Formula>
C10H12N6O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.092004

$$$$

  SciTegic01210910592D

 49 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  9  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  3
 18 10  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  2  3
 44 40  1  0
 42 45  1  0
 45 46  1  0
 45 47  2  3
 47 48  1  0
 48 49  2  3
 49 41  1  0
M  END
> <Synonyms>
5',5'-diadenosine triphosphate
Bis(Adenosine)-5'-Triphosphate

> <Source_Id>
ADENOSINE5TRIPHOSPHO5ADENOSINE
DB01690

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
5',5'-diadenosine triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O

> <MMDid>
18883

> <Molecular_Formula>
C20H27N10O16P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.081941

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 27  1  0
  1 40  1  0
M  END
> <Synonyms>
ADP-D-glycero-D-manno-heptose
ADP-L-glycero-D-manno-heptose

> <Source_Id>
ADP-D-GLYCERO-D-MANNO-HEPTOSE
ADP-L-GLYCERO-D-MANNO-HEPTOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
ADP-D-glycero-D-manno-heptose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OC4OC(C(O)CO)C(O)C(O)C4O)C(O)C3O

> <MMDid>
18884

> <Molecular_Formula>
C17H27N5O16P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.092809

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
agaritine

> <Source_Id>
AGARITINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
agaritine

> <Canonical_Smiles>
NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O

> <MMDid>
18885

> <Molecular_Formula>
C12H17N3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.121907

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  2  0
M  CHG  1   3  -1
M  END
> <Synonyms>
AgNO3

> <Source_Id>
AGNO3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
AgNO3

> <Canonical_Smiles>
[O-]N(=O)=O

> <MMDid>
18886

> <Molecular_Formula>
NO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
61.98727

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Synonyms>
ala-gly-ala-gly

> <Source_Id>
ALA-GLY-ALA-GLY

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ala-gly-ala-gly

> <Canonical_Smiles>
CC(N)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)O

> <MMDid>
18887

> <Molecular_Formula>
C10H18N4O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.127721

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  2  3
 12 13  1  0
 13 14  2  3
 14  6  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <Synonyms>
albendazole s-oxide

> <Source_Id>
ALBENDAZOLE-S-OXIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
albendazole s-oxide

> <Canonical_Smiles>
CCCS(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1

> <MMDid>
18888

> <Molecular_Formula>
C12H15N3O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.083413

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
M  END
> <Synonyms>
all-trans-heptaprenyl diphosphate

> <Source_Id>
ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-heptaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C

> <MMDid>
18889

> <Molecular_Formula>
C35H60O7P2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.381429

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <Synonyms>
allylthiourea

> <Source_Id>
ALLYLTHIOUREA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
allylthiourea

> <Canonical_Smiles>
NC(=S)NCC=C

> <MMDid>
18890

> <Molecular_Formula>
C4H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.040819

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
isatinate

> <Source_Id>
ALPHA-AMINOPHENYL-GLYOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isatinate

> <Canonical_Smiles>
Nc1ccccc1C(=O)C(=O)O

> <MMDid>
18891

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 12  1  0
  7  2  1  0
M  END
> <Synonyms>
5-alpha-androstan-3beta,17beta-diol
androstan-3alpha,17beta-diol
5-Alpha-Androstane-3-Beta,17beta-Diol
5-Alpha-Androstane-3-Beta,17-Alpha-Diol

> <Source_Id>
ALPHA-ANDROSTAN-3BETA17BETA-DIOL
ANDROSTAN-3-ALPHA17-BETA-DIOL
DB03882
DB03926

> <Source>
BioCyc
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
5-alpha-androstan-3beta,17beta-diol

> <Canonical_Smiles>
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O

> <MMDid>
18892

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14  2  1  0
  4 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23  3  1  0
 22 24  2  3
 24 15  1  0
 24 18  1  0
  2 25  1  0
M  END
> <Synonyms>
alpha-cyclopiazonate

> <Source_Id>
ALPHA-CYCLOPIAZONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-cyclopiazonate

> <Canonical_Smiles>
CC(=C1C(=O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O)O

> <MMDid>
18893

> <Molecular_Formula>
C20H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.147393

$$$$

  SciTegic01210910592D

128130  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  3
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  3
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 86 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 91 96  1  0
 96 97  1  0
 96 98  1  0
 98 99  1  0
 99100  1  0
100 90  1  0
 99101  1  0
101102  1  0
 98103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
106109  1  0
109110  1  0
110111  1  0
110112  1  0
112104  1  0
112113  1  0
113114  1  0
114115  1  0
114116  2  0
109117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
120123  1  0
123124  1  0
123125  1  0
125126  1  0
125127  1  0
127128  1  0
127118  1  0
M  END
> <Synonyms>
mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol

> <Source_Id>
ALPHA-D-MANNOSYLCHITOBIO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
C=C(C)CCC=C(C)C

> <MMDid>
18894

> <Molecular_Formula>
C102H170N2O22P2

> <H_Count>
170

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
102

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1837.172052

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 24  1  0
M  END
> <Synonyms>
alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucose

> <Source_Id>
ALPHA-D-XYLOSYL-1-6-BETA-D-GLUCOS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucose

> <Canonical_Smiles>
OCC1OC(O)C(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O

> <MMDid>
18895

> <Molecular_Formula>
C17H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.158475

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Synonyms>
alpha-glucose-1,6-bisphosphate
beta-glucose-1,6-diphosphate

> <Source_Id>
ALPHA-GLUCOSE-16-BISPHOSPHATE
BETA-GLUCOSE-16-DIPHOSPHATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha-glucose-1,6-bisphosphate

> <Canonical_Smiles>
OC1C(O)C(COP(=O)(O)O)OC(OP(=O)(O)O)C1O

> <MMDid>
18896

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5Z)-(15S)-11-alpha-hydroxy-9,15-dioxoprostanoate

> <Source_Id>
ALPHA-HYDROXY-915-DIOXOPROSTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z)-(15S)-11-alpha-hydroxy-9,15-dioxoprostanoate

> <Canonical_Smiles>
CCCCCC(=O)CCC1C(O)CC(=O)C1CC=CCCCC(=O)O

> <MMDid>
18897

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Synonyms>
alpha-kojibiose
beta-kojibiose

> <Source_Id>
ALPHA-KOJIBIOSE
BETA-KOJIBIOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha-kojibiose

> <Canonical_Smiles>
OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <MMDid>
18898

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
alpha-L-glutamyl phosphate

> <Source_Id>
ALPHA-L-GLUTAMYL-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-L-glutamyl phosphate

> <Canonical_Smiles>
NC(CCC(=O)O)C(=O)OP(=O)(O)O

> <MMDid>
18899

> <Molecular_Formula>
C5H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.019491

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  8  1  0
M  END
> <Synonyms>
alpha-methyl-tyrosine

> <Source_Id>
ALPHA-METHYL-TYROSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-methyl-tyrosine

> <Canonical_Smiles>
CC(N)(Cc1ccc(O)cc1)C(=O)O

> <MMDid>
18900

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  3
 12  5  1  0
M  END
> <Synonyms>
alpha-methyldopamine

> <Source_Id>
ALPHA-METHYLDOPAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-methyldopamine

> <Canonical_Smiles>
CC(N)Cc1ccc(O)c(O)c1

> <MMDid>
18901

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
alpha-methylmethionine

> <Source_Id>
ALPHA-METHYLMETHIONINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-methylmethionine

> <Canonical_Smiles>
CSCCC(C)(N)C(=O)O

> <MMDid>
18902

> <Molecular_Formula>
C6H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.0667

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  8  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
M  END
> <Synonyms>
alpha-methyltryptophan

> <Source_Id>
ALPHA-METHYLTRYPTOPHAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-methyltryptophan

> <Canonical_Smiles>
CC(N)(Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
18903

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 46 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 22  1  0
 27 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 26  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 35  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
M  END
> <Synonyms>
17-alpha-(N-acetyl-D-glucosaminyl)estradiol 3-D-glucuronoside

> <Source_Id>
ALPHA-N-ACETYL-ETCETERA-ESTRADIOL-GLUCUR

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
17-alpha-(N-acetyl-D-glucosaminyl)estradiol 3-D-glucuronoside

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OC2CCC3C4CCc5cc(OC6OC(C(O)C(O)C6O)C(=O)O)ccc5C4CCC23C

> <MMDid>
18904

> <Molecular_Formula>
C32H45NO13

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.289094

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 16  1  0
 23 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 29 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 27 44  1  0
 44 45  1  0
 44 46  2  0
M  END
> <Synonyms>
alpha-N-acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine

> <Source_Id>
ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-N-acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3(CC(O)C(NC(=O)C)C(O3)C(O)C(O)CO)C(=O)O)C(O)C(O)C2O)C1O

> <MMDid>
18905

> <Molecular_Formula>
C25H42N2O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.238183

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18  2  1  0
 12  2  1  0
M  END
> <Synonyms>
alpha-santonin

> <Source_Id>
ALPHA-SANTONIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-santonin

> <Canonical_Smiles>
CC1C2CCC3(C)C=CC(=O)C(=C3C2OC1=O)C

> <MMDid>
18906

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 12  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5Z,13E)-(15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dienoate

> <Source_Id>
ALPHA11-ALPHA-EPOXY-15-HYDROXYTHROMBA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-(15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1OC2CC(O2)C1CC=CCCCC(=O)O

> <MMDid>
18907

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  9  1  0
M  END
> <Synonyms>
alpha,beta-didehydrotryptophan

> <Source_Id>
ALPHABETA-DIDEHYDROTRYPTOPHAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,beta-didehydrotryptophan

> <Canonical_Smiles>
NC(=Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
18908

> <Molecular_Formula>
C11H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.074228

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
M  END
> <Synonyms>
alpha,beta-trehalose
trehalose

> <Source_Id>
ALPHABETA-TREHALOSE
TREHALOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha,beta-trehalose

> <Canonical_Smiles>
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
18909

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 13  1  0
M  END
> <Synonyms>
amidinoproclavaminate

> <Source_Id>
AMIDINOPROCLAVAMINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amidinoproclavaminate

> <Canonical_Smiles>
NC(=N)NCCC(O)C(N1CCC1=O)C(=O)O

> <MMDid>
18910

> <Molecular_Formula>
C9H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.117156

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  3
 17 18  1  0
 18 19  2  3
 19 10  1  0
M  CHG  1  10   1
M  END
> <Synonyms>
1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide

> <Source_Id>
AMINO-ETC-METHYLPYRIMIDINIUM

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide

> <Canonical_Smiles>
Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1

> <MMDid>
18911

> <Molecular_Formula>
C14H19N4O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
259.156435

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  1  2  3
 12 14  2  0
M  END
> <Synonyms>
(S)-2-amino-3-(3-hydroxy-4-oxo-4h-pyridin-1-yl)propanoate
mimosine

> <Source_Id>
AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE
MIMOSINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(S)-2-amino-3-(3-hydroxy-4-oxo-4h-pyridin-1-yl)propanoate

> <Canonical_Smiles>
NC(CN1C=CC(=O)C(=C1)O)C(=O)O

> <MMDid>
18912

> <Molecular_Formula>
C8H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.064058

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  9  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 19  1  0
 29 23  1  0
 27 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  2  3
 37 31  1  0
M  END
> <Synonyms>
apigenin 7-O-(6-malonyl-beta-D-glucoside)

> <Source_Id>
APIGENIN-7-O-6-MALONYL-BETA-D-GLUCOSI

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
apigenin 7-O-(6-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)C(O)C1O

> <MMDid>
18913

> <Molecular_Formula>
C24H22O13

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.106045

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 22 24  1  0
 17 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
7-O-beta-D-glucosyl-apigenin

> <Source_Id>
APIGENIN-7-O-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-beta-D-glucosyl-apigenin

> <Canonical_Smiles>
OCC1OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O

> <MMDid>
18914

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 13  1  0
  6 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 24  1  0
 34 28  1  0
 32 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <Synonyms>
apigenin 7-O-neohesperidoside

> <Source_Id>
APIGENIN-7-O-NEOHESPERIDOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
apigenin 7-O-neohesperidoside

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(OC2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)cc5)C(=O)O)C(O)C(O)C1O

> <MMDid>
18915

> <Molecular_Formula>
C27H28O15

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.142825

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 49  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  2  0
 51 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 64 65  2  3
 65 60  1  0
 63 66  1  0
 66 67  1  0
 66 68  2  3
 68 69  1  0
 69 70  2  3
 70 62  1  0
M  END
> <Synonyms>
arachidonyl-CoA

> <Source_Id>
ARACHIDONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
arachidonyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)N2Cc3ncnc(N)c3N=C2

> <MMDid>
18916

> <Molecular_Formula>
C42H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1067.36053

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
  4 13  1  0
 13 14  1  0
 13 15  2  3
 15  1  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
M  END
> <Synonyms>
aspulvinone-e

> <Source_Id>
ASPULVINONE-E

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
aspulvinone-e

> <Canonical_Smiles>
OC1=C(C(=O)OC1=Cc2ccc(O)cc2)c3ccc(O)cc3

> <MMDid>
18917

> <Molecular_Formula>
C17H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.068475

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11  6  1  0
  8 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 14  1  0
 17 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
M  END
> <Synonyms>
aspulvinone-h

> <Source_Id>
ASPULVINONE-H

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
aspulvinone-h

> <Canonical_Smiles>
CC(=CCc1cc(C=C2OC(=O)C(=C2O)c3ccc(O)c(CC=C(C)C)c3)ccc1O)C

> <MMDid>
18918

> <Molecular_Formula>
C27H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.193675

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <Synonyms>
atropine
L-hyoscyamine

> <Source_Id>
ATROPINE
L-HYOSCYAMINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
atropine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
18919

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  1  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  1  1  0
M  END
> <Synonyms>
benzenesulfonate

> <Source_Id>
BENZENESULFONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzenesulfonate

> <Canonical_Smiles>
OS(=O)(=O)c1ccccc1

> <MMDid>
18920

> <Molecular_Formula>
C6H6O3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.003766

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  1  0
M  END
> <Synonyms>
benzosemiquinone

> <Source_Id>
BENZOSEMIQUINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzosemiquinone

> <Canonical_Smiles>
OC1C=CC(=O)C=C1

> <MMDid>
18921

> <Molecular_Formula>
C6H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03678

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  1  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
M  END
> <Synonyms>
benzoyl-L-arginine

> <Source_Id>
BENZOYL-L-ARGININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzoyl-L-arginine

> <Canonical_Smiles>
NC(=NCCCC(NC(=O)c1ccccc1)C(=O)O)N

> <MMDid>
18922

> <Molecular_Formula>
C13H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.137891

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  1  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
benzoyl-S-CoA
benzoyl-CoA

> <Source_Id>
BENZOYL-S-COA
BENZOYLCOA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
benzoyl-S-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4

> <MMDid>
18923

> <Molecular_Formula>
C28H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.14143

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  2  3
  5  1  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  2  3
 63 58  1  0
M  END
> <Synonyms>
benzoylsuccinyl-CoA

> <Source_Id>
BENZOYLSUCCINYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzoylsuccinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)c4ccccc4

> <MMDid>
18924

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
M  END
> <Synonyms>
benzyl (2r,3s)-2-methyl-3-hydroxybutanoate

> <Source_Id>
BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzyl (2r,3s)-2-methyl-3-hydroxybutanoate

> <Canonical_Smiles>
CC(O)C(C)C(=O)OCc1ccccc1

> <MMDid>
18925

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <Synonyms>
bestatin
Bestatin

> <Source_Id>
BESTATIN
DB03424

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
bestatin

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O

> <MMDid>
18926

> <Molecular_Formula>
C16H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.173608

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
beta-alanine-methyl-ester

> <Source_Id>
BETA-ALANINE-METHYL-ESTER

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-alanine-methyl-ester

> <Canonical_Smiles>
COC(=O)CCN

> <MMDid>
18927

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13  4  1  0
  2 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25  1  1  0
 24 14  1  0
M  END
> <Synonyms>
beta-cyclopiazonate

> <Source_Id>
BETA-CYCLOPIAZONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-cyclopiazonate

> <Canonical_Smiles>
CC(=CCc1cccc2[nH]cc(CC3NC(=O)C(=C(C)O)C3=O)c12)C

> <MMDid>
18928

> <Molecular_Formula>
C20H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.163043

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine
2-(Acetylamino)-2-Deoxy-4-O-Beta-D-Galactopyranosyl-Alpha-D-Glucopyranose

> <Source_Id>
BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE
DB03618

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <MMDid>
18929

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 89 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 24  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 38  1  0
  2 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  3
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  2  3
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  2  3
 82 83  1  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  3
 87 88  1  0
 87 89  1  0
M  END
> <Synonyms>
beta-D-glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol

> <Source_Id>
BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(=O)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
18930

> <Molecular_Formula>
C69H115NO17P2

> <H_Count>
115

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1291.764028

$$$$

  SciTegic01210910592D

 66 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 64 56  1  0
 63 65  1  0
 65 66  1  0
M  END
> <Synonyms>
beta-D-mannosylphosphodecaprenol

> <Source_Id>
BETA-D-MANNOSYLPHOSPHODECAPRENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-mannosylphosphodecaprenol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1OC(CO)C(O)C(O)C1O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
18931

> <Molecular_Formula>
C56H93O9P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.655722

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  2  0
  7  2  1  0
M  END
> <Synonyms>
3-beta-hydroxyandrost-5-en-17-one 3-sulfate

> <Source_Id>
BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-beta-hydroxyandrost-5-en-17-one 3-sulfate

> <Canonical_Smiles>
CC12CCC(CC1CCC3C2CCC4(C)C3CCC4=O)OS(=O)(=O)O

> <MMDid>
18932

> <Molecular_Formula>
C19H30O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.181396

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 21 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 20  2  3
 29 30  1  0
M  END
> <Synonyms>
beta-tocopherol

> <Source_Id>
BETA-TOCOPHEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-tocopherol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)cc(C)c2O1

> <MMDid>
18933

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 21  1  0
 12 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 34  1  0
 38 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  2  0
 44 47  1  0
 47 48  2  0
 47 49  1  0
 49 41  1  0
 35 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 57 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 55  1  0
  1 67  2  0
M  END
> <Synonyms>
bilirubin-bisglucuronoside

> <Source_Id>
BILIRUBIN-BISGLUCURONOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bilirubin-bisglucuronoside

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)OC5OC(C(O)C(O)C5O)C(=O)O)c(CCC(=O)OC6OC(C(O)C(O)C6O)C(=O)O)c2C)NC1=O

> <MMDid>
18934

> <Molecular_Formula>
C45H52N4O18

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.327666

$$$$

  SciTegic01210910592D

 55 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 29  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 45 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 43  1  0
  1 55  2  0
M  CHG  1  19  -1
M  END
> <Synonyms>
bilirubin-glucuronoside

> <Source_Id>
BILIRUBIN-GLUCURONOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bilirubin-glucuronoside

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)OC5OC(C(O)C(O)C5O)C(=O)O)c(CCC(=O)[O-])c2C)NC1=O

> <MMDid>
18935

> <Molecular_Formula>
C39H43N4O12

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
759.287202

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10  3  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 22  1  0
 29 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <Synonyms>
biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)

> <Source_Id>
BIOCHANIN-A-7-O-6-O-MALONYL-BETA-D-GLUC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc(O)c3C2=O

> <MMDid>
18936

> <Molecular_Formula>
C25H24O13

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.121695

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
M  END
> <Synonyms>
2,3-bis-o-(geranylgeranyl)glycerol 1-phosphate

> <Source_Id>
BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-bis-o-(geranylgeranyl)glycerol 1-phosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCOCC(COP(=O)(O)O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
18937

> <Molecular_Formula>
C43H73O6P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.514477

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
bis(p-nitrophenyl) phosphate

> <Source_Id>
BIS-P-NITROPHENOLPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bis(p-nitrophenyl) phosphate

> <Canonical_Smiles>
ON(=O)c1ccc(OP(=O)(O)Oc2ccc(cc2)N(=O)O)cc1

> <MMDid>
18938

> <Molecular_Formula>
C12H11N2O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.025305

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <Synonyms>
butyramide
Butyramide

> <Source_Id>
BUTYRAMIDE
DB02121

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
butyramide

> <Canonical_Smiles>
CCCC(=O)N

> <MMDid>
18939

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
caffeoylquinate
chlorogenate
trans-5-O-caffeoyl-D-quinate

> <Source_Id>
CAFFEOYLQUINATE
CHLOROGENATE
TRANS-5-O-CAFFEOYL-D-QUINATE

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
caffeoylquinate

> <Canonical_Smiles>
OC1CC(O)(CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O)C(=O)O

> <MMDid>
18940

> <Molecular_Formula>
C16H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.095085

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  2  3
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 24 17  2  3
M  END
> <Synonyms>
caffeoylshikimate

> <Source_Id>
CAFFEOYLSHIKIMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
caffeoylshikimate

> <Canonical_Smiles>
OC1C=C(CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O)C(=O)O

> <MMDid>
18941

> <Molecular_Formula>
C16H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.08452

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  3 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Synonyms>
calcitriol

> <Source_Id>
CALCITRIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
calcitriol

> <Canonical_Smiles>
CC(CCCC(C)(C)O)C1CCC2C(=CC=C3CC(O)CC(O)C3=C)CCCC12C

> <MMDid>
18942

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
carboxymethoxylamine

> <Source_Id>
CARBOXYMETHOXYLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
carboxymethoxylamine

> <Canonical_Smiles>
NOCC(=O)[O-]

> <MMDid>
18943

> <Molecular_Formula>
C2H4NO3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
90.01857

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  1 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 43  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 45 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 54  1  0
 56 59  1  0
 59 60  1  0
 59 61  2  3
 61 62  1  0
 62 63  2  3
 63 55  1  0
M  END
> <Synonyms>
2-carboxymethyl-3-hydroxyphenylpropionyl-CoA

> <Source_Id>
CARBOXYMETHYL-HYDROXYPHENYLPROPCOA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-carboxymethyl-3-hydroxyphenylpropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(O)c4ccccc4

> <MMDid>
18944

> <Molecular_Formula>
C32H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.173125

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
CDP-N-methylethanolamine

> <Source_Id>
CDP-N-METHYLETHANOLAMIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-N-methylethanolamine

> <Canonical_Smiles>
CNCCOP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
18945

> <Molecular_Formula>
C12H22N4O11P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.076035

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 12 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Synonyms>
cephalosporin-C

> <Source_Id>
CEPHALOSPORIN-C

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cephalosporin-C

> <Canonical_Smiles>
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCCC(N)C(=O)O)C2=O)C(=O)O

> <MMDid>
18946

> <Molecular_Formula>
C16H21N3O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.104938

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
cetraxate

> <Source_Id>
CETRAXATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cetraxate

> <Canonical_Smiles>
NCC1CCC(CC1)C(=O)Oc2ccc(CCC(=O)O)cc2

> <MMDid>
18947

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
M  END
> <Synonyms>
cetraxate benzyl ester

> <Source_Id>
CETRAXATE-BENZYL-ESTER

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cetraxate benzyl ester

> <Canonical_Smiles>
NCC1CCC(CC1)C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2

> <MMDid>
18948

> <Molecular_Formula>
C24H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.209659

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 20  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 24  1  0
M  END
> <Synonyms>
chenodeoxycholoyltaurine
taurochenodeoxycholate

> <Source_Id>
CHENODEOXYCHOLOYLTAURINE
CPD-7283

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
chenodeoxycholoyltaurine

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18949

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  2  0
 18 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
chloramphenicol 3-acetate

> <Source_Id>
CHLORAMPHENICOL-3-ACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chloramphenicol 3-acetate

> <Canonical_Smiles>
CC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O

> <MMDid>
18950

> <Molecular_Formula>
C13H14Cl2N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.02289342

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
M  END
> <Synonyms>
chloroacetol-phosphate

> <Source_Id>
CHLOROACETOL-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chloroacetol-phosphate

> <Canonical_Smiles>
OP(=O)(O)OCC(=O)CCl

> <MMDid>
18951

> <Molecular_Formula>
C3H6ClO5P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.96413971

$$$$

  SciTegic01210910592D

 44 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  0
 10 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 36  1  0
 41 28  2  3
 39 42  1  0
 42 43  2  3
 43 44  1  0
 44  6  2  3
 43  3  1  0
M  CHG  2  35  -1  40  -1
M  END
> <Synonyms>
chlorophyllide

> <Source_Id>
CHLOROPHYLLIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chlorophyllide

> <Canonical_Smiles>
CCC1=C(C)C2=NC1=CC3=C(C)C4=C([O-])C(C(=O)OC)C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C)C5CCC(=O)O

> <MMDid>
18952

> <Molecular_Formula>
C35H34N4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
590.251823

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
cis-3,4-dehydroadipyl-CoA

> <Source_Id>
CIS-34-DEHYDROADIPYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3,4-dehydroadipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=CCC(=O)O

> <MMDid>
18953

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  3
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  3
 16  6  1  0
  4 17  1  0
 17 18  2  3
 18 19  1  0
 19  1  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 17  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
(S)-cis-N-methyl-canadine
(S)-n-methylcanadine

> <Source_Id>
CIS-N-METHYL-S-781314-TETRAHYDROPRO
S-N-METHYLCANADINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(S)-cis-N-methyl-canadine

> <Canonical_Smiles>
COc1ccc2CC3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC

> <MMDid>
18954

> <Molecular_Formula>
C21H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
354.171083

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
cis-p-coumarate
4-coumarate

> <Source_Id>
CIS-P-COUMARATE
COUMARATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-p-coumarate

> <Canonical_Smiles>
OC(=O)C=Cc1ccc(O)cc1

> <MMDid>
18955

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
 10  3  1  0
  8 12  2  3
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
clavaminate

> <Source_Id>
CLAVAMINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
clavaminate

> <Canonical_Smiles>
NCC=C1OC2CC(=O)N2C1C(=O)O

> <MMDid>
18956

> <Molecular_Formula>
C8H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.064058

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11 23  2  3
 23 24  1  0
 24  4  1  0
 24 25  2  3
 25 26  1  0
 26  3  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 10  5  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 42 48  1  0
 48  6  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55  5  1  0
 55 50  2  3
 54  2  2  3
 52 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 51 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Synonyms>
cobalt-factor III

> <Source_Id>
COBALT-FACTOR-III

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-factor III

> <Canonical_Smiles>
CC1=C2N3=C(C=C4N5C(=CC6=N7C(=Cc8c(CCC(=O)O)c(CC(=O)O)c1n8[Co]357)C(=C6CC(=O)O)CCC(=O)O)C(CCC(=O)O)C4(C)CC(=O)O)C(CCC(=O)O)C2(C)CC(=O)O

> <MMDid>
18957

> <Molecular_Formula>
C43H46CoN4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.2240862

$$$$

  SciTegic01210910592D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  3
 23 10  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 33 34  2  3
 34 25  1  0
 34  9  1  0
 33 35  1  0
 35  7  2  3
 32 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 11 41  1  0
 41 42  2  3
 42 43  1  0
 43  9  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  2  3
 50 42  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 44 56  1  0
 56 57  2  3
 57  8  1  0
 57 58  1  0
 58  2  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Synonyms>
cobalt-sirohydrochlorin

> <Source_Id>
COBALT-SIROHYDROCHLORIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobalt-sirohydrochlorin

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=CC3=N4C(=Cc5c(CCC(=O)O)c(CC(=O)O)c6C=C7N8=C(C=C1N2[Co]48n56)C(CCC(=O)O)C7(C)CC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <MMDid>
18958

> <Molecular_Formula>
C42H44CoN4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.2084362

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Co  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
M  END
> <Synonyms>
CoCl2

> <Source_Id>
COCL2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CoCl2

> <Canonical_Smiles>
Cl[Co]Cl

> <MMDid>
18959

> <Molecular_Formula>
Cl2Co

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.87090562

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21  4  1  0
 20 22  2  3
 22 14  1  0
 22  6  1  0
M  END
> <Synonyms>
codeine

> <Source_Id>
CODEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
codeine

> <Canonical_Smiles>
COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C

> <MMDid>
18960

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21  4  1  0
 20 22  2  3
 22 14  1  0
 22  6  1  0
M  END
> <Synonyms>
codeinone

> <Source_Id>
CODEINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
codeinone

> <Canonical_Smiles>
COc1ccc2CC3C4C=CC(=O)C5Oc1c2C45CCN3C

> <MMDid>
18961

> <Molecular_Formula>
C18H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.136494

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 11  1  0
M  END
> <Synonyms>
coformycin

> <Source_Id>
COFORMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coformycin

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3C(O)CNC=Nc23

> <MMDid>
18962

> <Molecular_Formula>
C11H16N4O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.112071

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  3
 12 13  1  0
 13  4  2  3
 12 14  1  0
  3 15  2  3
 15 16  1  0
 16 17  2  3
 17  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 21 24  1  0
 24 25  1  0
M  END
> <Synonyms>
columbamine

> <Source_Id>
COLUMBAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
columbamine

> <Canonical_Smiles>
COc1cc2CCN3=Cc4c(OC)c(OC)ccc4C=C3c2cc1O

> <MMDid>
18963

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.139234

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
M  END
> <Synonyms>
coniferyl aldehyde

> <Source_Id>
CONIFERYL-ALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coniferyl aldehyde

> <Canonical_Smiles>
COc1cc(C=CC=O)ccc1O

> <MMDid>
18964

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
coumaraldehyde

> <Source_Id>
COUMARALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coumaraldehyde

> <Canonical_Smiles>
Oc1ccc(C=CC=O)cc1

> <MMDid>
18965

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11  3  2  3
M  END
> <Synonyms>
4-vinylguaiacol
2-Methoxy-4-Vinyl-Phenol

> <Source_Id>
CPD-1072
DB03514

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
4-vinylguaiacol

> <Canonical_Smiles>
COc1cc(C=C)ccc1O

> <MMDid>
18966

> <Molecular_Formula>
C9H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.06808

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
M  END
> <Synonyms>
L-6-hydroxynicotine
(R)-6-hydroxynicotine

> <Source_Id>
CPD-125
R-6-HYDROXYNICOTINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-6-hydroxynicotine

> <Canonical_Smiles>
CN1CCCC1c2ccc(O)nc2

> <MMDid>
18967

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  CHG  3   5  -1  10  -1  15  -1
M  END
> <Synonyms>
nitroglycerin

> <Source_Id>
CPD-143

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitroglycerin

> <Canonical_Smiles>
[O-]N(=O)OCC(CON(=O)[O-])ON(=O)[O-]

> <MMDid>
18968

> <Molecular_Formula>
C3H5N3O9

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
227.000935

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   4  -1  11  -1
M  END
> <Synonyms>
1,2-dinitroglycerol

> <Source_Id>
CPD-144

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-dinitroglycerol

> <Canonical_Smiles>
OCC(CON(=O)[O-])ON(=O)[O-]

> <MMDid>
18969

> <Molecular_Formula>
C3H6N2O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
182.016405

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   4  -1  11  -1
M  END
> <Synonyms>
1,3-dinitroglycerol

> <Source_Id>
CPD-145

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-dinitroglycerol

> <Canonical_Smiles>
OC(CON(=O)[O-])CON(=O)[O-]

> <MMDid>
18970

> <Molecular_Formula>
C3H6N2O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
182.016405

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  1   8  -1
M  END
> <Synonyms>
2-mononitroglycerol

> <Source_Id>
CPD-146

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-mononitroglycerol

> <Canonical_Smiles>
OCC(CO)ON(=O)[O-]

> <MMDid>
18971

> <Molecular_Formula>
C3H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
137.031875

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  1   8  -1
M  END
> <Synonyms>
1-mononitroglycerol

> <Source_Id>
CPD-147

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-mononitroglycerol

> <Canonical_Smiles>
OCC(O)CON(=O)[O-]

> <MMDid>
18972

> <Molecular_Formula>
C3H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
137.031875

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
trans-homoaconitate

> <Source_Id>
CPD-149

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-homoaconitate

> <Canonical_Smiles>
OC(=O)CCC(=CC(=O)O)C(=O)O

> <MMDid>
18973

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  2  3
M  END
> <Synonyms>
1,3,4,6-tetrachloro-1,4-cyclohexadiene

> <Source_Id>
CPD-15

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,4,6-tetrachloro-1,4-cyclohexadiene

> <Canonical_Smiles>
ClC1C=C(Cl)C(Cl)C=C1Cl

> <MMDid>
18974

> <Molecular_Formula>
C6H4Cl4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.90671084

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
(S)-homocitrate
homocitrate

> <Source_Id>
CPD-150
HOMO-CIT

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(S)-homocitrate

> <Canonical_Smiles>
OC(=O)CCC(O)(CC(=O)O)C(=O)O

> <MMDid>
18975

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
(-) threo-isohomocitrate

> <Source_Id>
CPD-151

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-) threo-isohomocitrate

> <Canonical_Smiles>
OC(C(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
18976

> <Molecular_Formula>
C7H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.042655

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
(R)-(homo)2citrate

> <Source_Id>
CPD-152

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-(homo)2citrate

> <Canonical_Smiles>
OC(=O)CCCC(O)(CC(=O)O)C(=O)O

> <MMDid>
18977

> <Molecular_Formula>
C8H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.058305

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
cis-(homo)2aconitate

> <Source_Id>
CPD-153

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-(homo)2aconitate

> <Canonical_Smiles>
OC(=O)CCCC(=CC(=O)O)C(=O)O

> <MMDid>
18978

> <Molecular_Formula>
C8H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.04774

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
  7  9  1  0
M  END
> <Synonyms>
4-bromoresorcinol

> <Source_Id>
CPD-1621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-bromoresorcinol

> <Canonical_Smiles>
Oc1ccc(Br)c(O)c1

> <MMDid>
18979

> <Molecular_Formula>
C6H5BrO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9472926

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  3  1  0
  4  9  1  0
  9 10  1  0
 10  2  2  3
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  4  1  0
 12 15  1  0
M  END
> <Synonyms>
pentalenene

> <Source_Id>
CPD-1763

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pentalenene

> <Canonical_Smiles>
CC1CCC2C(=CC3CC(C)(C)CC123)C

> <MMDid>
18980

> <Molecular_Formula>
C15H24

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.1878

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
N-acetyl-L,L-2,6-diaminopimelate

> <Source_Id>
CPD-1771

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl-L,L-2,6-diaminopimelate

> <Canonical_Smiles>
CC(=O)NC(CCCC(N)C(=O)O)C(=O)O

> <MMDid>
18981

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
4-methylene-L-glutamate

> <Source_Id>
CPD-1774

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-methylene-L-glutamate

> <Canonical_Smiles>
OC(=O)C(=C)CC(=N)C(=O)O

> <MMDid>
18982

> <Molecular_Formula>
C6H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.037509

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Synonyms>
coniferin

> <Source_Id>
CPD-1777

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coniferin

> <Canonical_Smiles>
COc1cc(C=CCO)ccc1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
18983

> <Molecular_Formula>
C16H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.13147

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
2-dehydro-3-deoxy-D-pentonate

> <Source_Id>
CPD-1783

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-dehydro-3-deoxy-D-pentonate

> <Canonical_Smiles>
OCC(O)C=C(O)C(=O)O

> <MMDid>
18984

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
2-dehydro-3-deoxy-L-pentonate

> <Source_Id>
CPD-1784

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-dehydro-3-deoxy-L-pentonate

> <Canonical_Smiles>
OCC(O)CC(=O)C(=O)O

> <MMDid>
18985

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  2  0
M  END
> <Synonyms>
D-erythro-ascorbate

> <Source_Id>
CPD-1789

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-erythro-ascorbate

> <Canonical_Smiles>
OCC1OC(=O)C(=C1O)O

> <MMDid>
18986

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.021525

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23  5  1  0
 23 24  1  0
M  END
> <Synonyms>
N-acetyl-7-O-acetylneuraminate

> <Source_Id>
CPD-1803

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl-7-O-acetylneuraminate

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(O)(OC1C(OC(=O)C)C(O)CO)C(=O)O

> <MMDid>
18987

> <Molecular_Formula>
C13H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.116549

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  2  3
 10 12  1  0
M  END
> <Synonyms>
N(pi)-methyl-L-histidine
4-Methyl-Histidine

> <Source_Id>
CPD-1823
DB04151

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N(pi)-methyl-L-histidine

> <Canonical_Smiles>
Cn1cnc(CC(N)C(=O)O)c1

> <MMDid>
18988

> <Molecular_Formula>
C7H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.085127

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  1  1  0
M  END
> <Synonyms>
beta-L-arabinose 1-phosphate

> <Source_Id>
CPD-1825

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-L-arabinose 1-phosphate

> <Canonical_Smiles>
OC1COC(OP(=O)(O)O)C(O)C1O

> <MMDid>
18989

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
geranoyl-coA

> <Source_Id>
CPD-1827

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranoyl-coA

> <Canonical_Smiles>
CC(=CCCC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C)C

> <MMDid>
18990

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
9-hydroperoxyoctadeca-9,11-dienoate

> <Source_Id>
CPD-1832

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-hydroperoxyoctadeca-9,11-dienoate

> <Canonical_Smiles>
CCCCCC=CCC=C(CCCCCCCC(=O)O)OO

> <MMDid>
18991

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  2  3
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
 11 30  1  0
M  END
> <Synonyms>
5-alpha-ergosta-7,22-diene-3-beta-5-diol
5-alpha-ergosta-7, 22-diene-3-beta,5-diol

> <Source_Id>
CPD-1833
ERGOSTA-ETCETERA-BETA-DIOL

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5-alpha-ergosta-7,22-diene-3-beta-5-diol

> <Canonical_Smiles>
CC(C)C(C)C=CC(C)C1CCC2C3=CCC4(O)CC(O)CCC4(C)C3CCC12C

> <MMDid>
18992

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 21  1  0
M  END
> <Synonyms>
3-alpha,7-alpha-dihydroxy-5-beta-cholestanate

> <Source_Id>
CPD-1834

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-alpha,7-alpha-dihydroxy-5-beta-cholestanate

> <Canonical_Smiles>
CC(CCCC(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
18993

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 22  1  0
M  END
> <Synonyms>
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate

> <Source_Id>
CPD-1836

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate

> <Canonical_Smiles>
CC(CCCC(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
18994

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  2  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  9  1  0
M  END
> <Synonyms>
(+)-cis-3,4-dihydrophenanthrene-3,4-diol

> <Source_Id>
CPD-1904

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-cis-3,4-dihydrophenanthrene-3,4-diol

> <Canonical_Smiles>
OC1C=Cc2ccc3ccccc3c2C1O

> <MMDid>
18995

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate

> <Source_Id>
CPD-1913

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate

> <Canonical_Smiles>
CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
18996

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  3
 14  4  1  0
M  END
> <Synonyms>
(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate
(1R,2S)-dihydroxy-1,4-dicarboxy-3,5-cyclohexadiene

> <Source_Id>
CPD-1943
DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate

> <Canonical_Smiles>
OC1C=C(C=CC1(O)C(=O)O)C(=O)O

> <MMDid>
18997

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate

> <Source_Id>
CPD-1944

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate

> <Canonical_Smiles>
OC1CCC(CC1O)C(=O)O

> <MMDid>
18998

> <Molecular_Formula>
C7H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.07356

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <Synonyms>
(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate

> <Source_Id>
CPD-1945

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate

> <Canonical_Smiles>
OC1CCC(CC1=O)C(=O)O

> <MMDid>
18999

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 12  1  0
 23 17  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
  5 29  1  0
 29 30  1  0
 30  2  1  0
M  END
> <Synonyms>
(25S)-5-beta-spirostan-3-beta-ol

> <Source_Id>
CPD-1946

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(25S)-5-beta-spirostan-3-beta-ol

> <Canonical_Smiles>
CC1CCC2(OC1)OC3CC4C5CCC6CC(O)CCC6(C)C5CCC4(C)C3C2C

> <MMDid>
19000

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20  8  1  0
 19 12  1  0
M  END
> <Synonyms>
afzelechin

> <Source_Id>
CPD-1962

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
afzelechin

> <Canonical_Smiles>
OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)cc3

> <MMDid>
19001

> <Molecular_Formula>
C15H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.084125

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
3-hydroxy-5- oxohexanoyl-CoA

> <Source_Id>
CPD-20

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-5- oxohexanoyl-CoA

> <Canonical_Smiles>
CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
19002

> <Molecular_Formula>
C27H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.16256

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
beta-leucine

> <Source_Id>
CPD-2041

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-leucine

> <Canonical_Smiles>
CC(C)C(N)CC(=O)O

> <MMDid>
19003

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Synonyms>
(5Z,9E,14Z)-(8XI,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate

> <Source_Id>
CPD-2044

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,9E,14Z)-(8XI,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate

> <Canonical_Smiles>
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)O

> <MMDid>
19004

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
(5Z,9E,14Z)-(8XI,11XI,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate

> <Source_Id>
CPD-2046

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,9E,14Z)-(8XI,11XI,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoate

> <Canonical_Smiles>
CCCCCC=CCC(O)C(O)C=CC(O)CC=CCCCC(=O)O

> <MMDid>
19005

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <Synonyms>
1-iodopropane

> <Source_Id>
CPD-2061

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-iodopropane

> <Canonical_Smiles>
CCCI

> <MMDid>
19006

> <Molecular_Formula>
C3H7I

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.959243

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 20 22  1  0
M  END
> <Synonyms>
(6S)-hydroxyhyoscyamine

> <Source_Id>
CPD-2202

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6S)-hydroxyhyoscyamine

> <Canonical_Smiles>
CN1C2CC(CC1C(O)C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
19007

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  2  3
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  2  3
 17 18  1  0
 18 11  2  3
M  CHG  1  14   1
M  END
> <Synonyms>
(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide

> <Source_Id>
CPD-2204
Z-2-2-FURYL-3-5-NITRO-2-FURYLACRYL

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide

> <Canonical_Smiles>
NC(=O)C(=Cc1oc(cc1)[N+](=O)O)c2occc2

> <MMDid>
19008

> <Molecular_Formula>
C11H9N2O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
249.051697

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <Synonyms>
(R)-2-methylimino-1-phenylpropan-1-ol
(-)-ephedrine

> <Source_Id>
CPD-2221
--EPHEDRINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R)-2-methylimino-1-phenylpropan-1-ol

> <Canonical_Smiles>
CNC(C)C(O)c1ccccc1

> <MMDid>
19009

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
3-keto-D-gulonate
3-keto-L-gulonate

> <Source_Id>
CPD-2342
3-KETO-L-GULONATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-keto-D-gulonate

> <Canonical_Smiles>
OCC(O)C(O)C(=O)C(O)C(=O)O

> <MMDid>
19010

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
M  END
> <Synonyms>
3-keto-L-gulonate 6-phosphate

> <Source_Id>
CPD-2343

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-keto-L-gulonate 6-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(=O)C(O)C(=O)O

> <MMDid>
19011

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
4-oxalocrotonate (keto form)

> <Source_Id>
CPD-246

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-oxalocrotonate (keto form)

> <Canonical_Smiles>
OC(=O)C=CCC(=O)C(=O)O

> <MMDid>
19012

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <Synonyms>
hexulose 6-phosphate

> <Source_Id>
CPD-26

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexulose 6-phosphate

> <Canonical_Smiles>
OCC(O)C(=O)C(O)C(O)COP(=O)(O)O

> <MMDid>
19013

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
2-hydroxy-4-pentenoate

> <Source_Id>
CPD-2681

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-4-pentenoate

> <Canonical_Smiles>
OC(=O)C(=CC=C)O

> <MMDid>
19014

> <Molecular_Formula>
C5H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.031695

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
M  END
> <Synonyms>
nicotine-1'-N-oxide

> <Source_Id>
CPD-2743

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nicotine-1'-N-oxide

> <Canonical_Smiles>
CN1(=O)CCCC1c2cccnc2

> <MMDid>
19015

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18  1  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
nicotine-Glucuronide

> <Source_Id>
CPD-2744

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nicotine-Glucuronide

> <Canonical_Smiles>
CN1CCCC1c2ccc[n+](c2)C3OC(C(O)C(O)C3O)C(=O)O

> <MMDid>
19016

> <Molecular_Formula>
C16H23N2O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
339.156162

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  7  1  0
M  END
> <Synonyms>
5'-hydroxycotinine

> <Source_Id>
CPD-2751

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-hydroxycotinine

> <Canonical_Smiles>
CN1C(=O)CCC1(O)c2cccnc2

> <MMDid>
19017

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
  1  2  3  0
  2  3  2  0
M  CHG  1   3  -1
M  END
> <Synonyms>
sodium azide

> <Source_Id>
CPD-2841

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sodium azide

> <Canonical_Smiles>
[N-]=N#N

> <MMDid>
19018

> <Molecular_Formula>
N3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
42.008673

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
(-)threo-iso(homo)2citrate

> <Source_Id>
CPD-285

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)threo-iso(homo)2citrate

> <Canonical_Smiles>
OC(C(CCCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
19019

> <Molecular_Formula>
C8H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.058305

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
alpha-ketopimelate

> <Source_Id>
CPD-291

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-ketopimelate

> <Canonical_Smiles>
OC(=O)CCCCC(=O)C(=O)O

> <MMDid>
19020

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Synonyms>
6-phospho-D-gluconate
6-Phosphogluconic Acid

> <Source_Id>
CPD-2961
DB02076

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
6-phospho-D-gluconate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(O)C(=O)O

> <MMDid>
19021

> <Molecular_Formula>
C6H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.024637

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
(R)-(homo)3citrate

> <Source_Id>
CPD-301

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-(homo)3citrate

> <Canonical_Smiles>
OC(=O)CCCCC(O)(CC(=O)O)C(=O)O

> <MMDid>
19022

> <Molecular_Formula>
C9H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.073955

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
M  END
> <Synonyms>
cotinine N-oxide

> <Source_Id>
CPD-3185

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cotinine N-oxide

> <Canonical_Smiles>
CN1C(CCC1=O)c2cccn(=O)c2

> <MMDid>
19023

> <Molecular_Formula>
C10H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.089878

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
cis-(homo)3aconitate

> <Source_Id>
CPD-319

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-(homo)3aconitate

> <Canonical_Smiles>
OC(=O)CCCCC(=CC(=O)O)C(=O)O

> <MMDid>
19024

> <Molecular_Formula>
C9H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.06339

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
4-(3-pyridyl)-3-butenoate

> <Source_Id>
CPD-3194

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-(3-pyridyl)-3-butenoate

> <Canonical_Smiles>
OC(=O)CC=Cc1cccnc1

> <MMDid>
19025

> <Molecular_Formula>
C9H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.063329

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  7  1  0
M  END
> <Synonyms>
5-(3-pyridyl)-tetrahydro-furan-2-one

> <Source_Id>
CPD-3195

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-(3-pyridyl)-tetrahydro-furan-2-one

> <Canonical_Smiles>
O=C1CCC(O1)c2cccnc2

> <MMDid>
19026

> <Molecular_Formula>
C9H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.063329

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  2  3
  6  7  1  0
M  END
> <Synonyms>
pyruvic oxime

> <Source_Id>
CPD-3344

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyruvic oxime

> <Canonical_Smiles>
CC(=NO)C(=O)O

> <MMDid>
19027

> <Molecular_Formula>
C3H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.026944

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
(-)threo-iso(homo)3citrate

> <Source_Id>
CPD-336

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)threo-iso(homo)3citrate

> <Canonical_Smiles>
OC(C(CCCCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
19028

> <Molecular_Formula>
C9H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.073955

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 12  1  0
M  END
> <Synonyms>
2'-O-methylisoliquiritigenin

> <Source_Id>
CPD-3361

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-O-methylisoliquiritigenin

> <Canonical_Smiles>
COc1cc(O)ccc1C(=O)C=Cc2ccc(O)cc2

> <MMDid>
19029

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
alpha-ketosuberate

> <Source_Id>
CPD-337

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-ketosuberate

> <Canonical_Smiles>
OC(=O)CCCCCC(=O)C(=O)O

> <MMDid>
19030

> <Molecular_Formula>
C8H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.068475

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
7-oxoheptanoate

> <Source_Id>
CPD-338

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-oxoheptanoate

> <Canonical_Smiles>
OC(=O)CCCCCC=O

> <MMDid>
19031

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
M  END
> <Synonyms>
(-)-vestitone
vestitone

> <Source_Id>
CPD-3401
VESTITONE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-vestitone

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1

> <MMDid>
19032

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  3
 18 19  1  0
 19 20  2  3
 20  2  1  0
 20 13  1  0
M  END
> <Synonyms>
(-)-medicarpin

> <Source_Id>
CPD-3402

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-medicarpin

> <Canonical_Smiles>
COc1ccc2C3COc4cc(O)ccc4C3Oc2c1

> <MMDid>
19033

> <Molecular_Formula>
C16H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.08921

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  9  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 19  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 21  1  0
 28 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  2  3
 37 31  1  0
M  END
> <Synonyms>
malonylgenistin

> <Source_Id>
CPD-3422

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
malonylgenistin

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)C(O)C1O

> <MMDid>
19034

> <Molecular_Formula>
C24H22O13

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.106045

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  9  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 21  1  0
 27 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  2  3
 36 30  1  0
M  END
> <Synonyms>
malonyldaidzin

> <Source_Id>
CPD-3425

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
malonyldaidzin

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)C(O)C1O

> <MMDid>
19035

> <Molecular_Formula>
C24H22O12

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.11113

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
M  END
> <Synonyms>
7,2'-dihydroxy-4'-methoxy-isoflavanol

> <Source_Id>
CPD-3441

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,2'-dihydroxy-4'-methoxy-isoflavanol

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)ccc3C2O)c(O)c1

> <MMDid>
19036

> <Molecular_Formula>
C16H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.099775

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 10  1  0
M  END
> <Synonyms>
erythrohydrobupropion
threohydrobupropion

> <Source_Id>
CPD-3482
CPD-3484

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
erythrohydrobupropion

> <Canonical_Smiles>
CC(NC(C)(C)C)C(O)c1cccc(Cl)c1

> <MMDid>
19037

> <Molecular_Formula>
C13H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.12334171

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
M  END
> <Synonyms>
hydroxybupropion

> <Source_Id>
CPD-3483

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxybupropion

> <Canonical_Smiles>
CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1

> <MMDid>
19038

> <Molecular_Formula>
C13H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.10260671

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
7-mercaptoheptanoate

> <Source_Id>
CPD-349

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-mercaptoheptanoate

> <Canonical_Smiles>
OC(=O)CCCCCCS

> <MMDid>
19039

> <Molecular_Formula>
C7H14O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.071451

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
glycyl-L-glutamate

> <Source_Id>
CPD-3569

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycyl-L-glutamate

> <Canonical_Smiles>
NCC(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
19040

> <Molecular_Formula>
C7H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.074623

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
tricarballylate
Tricarballylic Acid

> <Source_Id>
CPD-3571
DB04562

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
tricarballylate

> <Canonical_Smiles>
OC(=O)CC(CC(=O)O)C(=O)O

> <MMDid>
19041

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Synonyms>
mono-methyl hydrogen succinate

> <Source_Id>
CPD-3572

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mono-methyl hydrogen succinate

> <Canonical_Smiles>
COC(=O)CCC(=O)O

> <MMDid>
19042

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
glucuronamide

> <Source_Id>
CPD-3581

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glucuronamide

> <Canonical_Smiles>
NC(=O)C(O)C(O)C(O)C(O)C=O

> <MMDid>
19043

> <Molecular_Formula>
C6H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.058639

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
7-mercaptoheptanoylthreonine

> <Source_Id>
CPD-359

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-mercaptoheptanoylthreonine

> <Canonical_Smiles>
CC(O)C(NC(=O)CCCCCCS)C(=O)O

> <MMDid>
19044

> <Molecular_Formula>
C11H21NO4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.11913

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
M  END
> <Synonyms>
3-O-methyl-alpha-D-glucopyranose

> <Source_Id>
CPD-3610

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-O-methyl-alpha-D-glucopyranose

> <Canonical_Smiles>
COC1C(O)C(O)OC(CO)C1O

> <MMDid>
19045

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
M  END
> <Synonyms>
sedoheptulose anhydride

> <Source_Id>
CPD-3614

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sedoheptulose anhydride

> <Canonical_Smiles>
OCC12OCC(O1)C(O)C(O)C2O

> <MMDid>
19046

> <Molecular_Formula>
C7H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.06339

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
methyl D-lactate

> <Source_Id>
CPD-3621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl D-lactate

> <Canonical_Smiles>
COC(=O)C(C)O

> <MMDid>
19047

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
sorbate

> <Source_Id>
CPD-3624

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sorbate

> <Canonical_Smiles>
CC=CC=CC(=O)O

> <MMDid>
19048

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <Synonyms>
(-)-sophorol

> <Source_Id>
CPD-3630

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-sophorol

> <Canonical_Smiles>
Oc1ccc2C(=O)C(COc2c1)c3cc4OCOc4cc3O

> <MMDid>
19049

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14  2  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <Synonyms>
(-)-maackiain
(+)-maackiain

> <Source_Id>
CPD-3631
CPD-4462

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-maackiain

> <Canonical_Smiles>
Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1

> <MMDid>
19050

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 13  1  0
M  END
> <Synonyms>
2-phthalimidoglutarate

> <Source_Id>
CPD-3662

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-phthalimidoglutarate

> <Canonical_Smiles>
OC(=O)CCC(N1C(=O)c2ccccc2C1=O)C(=O)O

> <MMDid>
19051

> <Molecular_Formula>
C13H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.058639

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
triethyl phosphate
Triethyl Phosphate

> <Source_Id>
CPD-3703
DB03347

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
triethyl phosphate

> <Canonical_Smiles>
CCOP(=O)(OCC)OCC

> <MMDid>
19052

> <Molecular_Formula>
C6H15O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.070797

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
M  END
> <Synonyms>
hypophosphite

> <Source_Id>
CPD-3704

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hypophosphite

> <Canonical_Smiles>
O[PH2]=O

> <MMDid>
19053

> <Molecular_Formula>
H3O2P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
65.987067

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Synonyms>
cysteamine S-phosphate

> <Source_Id>
CPD-3721

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cysteamine S-phosphate

> <Canonical_Smiles>
NCCSP(=O)(O)O

> <MMDid>
19054

> <Molecular_Formula>
C2H8NO3PS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.996252

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Synonyms>
O-phospho-L-tyrosine
Phosphonotyrosine

> <Source_Id>
CPD-3728
DB01962

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
O-phospho-L-tyrosine

> <Canonical_Smiles>
NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O

> <MMDid>
19055

> <Molecular_Formula>
C9H12NO6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.040226

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  END
> <Synonyms>
methylenediphosphonate
Medronic acid (USAN)

> <Source_Id>
CPD-3731
D04887

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
methylenediphosphonate

> <Canonical_Smiles>
OP(=O)(O)CP(=O)(O)O

> <MMDid>
19056

> <Molecular_Formula>
CH6O6P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.963964

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
M  END
> <Synonyms>
thiophosphate

> <Source_Id>
CPD-3734

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiophosphate

> <Canonical_Smiles>
OP(=S)(O)O

> <MMDid>
19057

> <Molecular_Formula>
H3O3PS

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.954053

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  END
> <Synonyms>
dithiophosphate

> <Source_Id>
CPD-3735

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dithiophosphate

> <Canonical_Smiles>
OP(=S)(O)S

> <MMDid>
19058

> <Molecular_Formula>
H3O2PS2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.931209

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
lanthionine

> <Source_Id>
CPD-3736

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lanthionine

> <Canonical_Smiles>
NC(CSCC(N)C(=O)O)C(=O)O

> <MMDid>
19059

> <Molecular_Formula>
C6H12N2O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.051779

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
N-acetyl-DL-methionine
N-Carboxymethionine

> <Source_Id>
CPD-3738
DB02899

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-acetyl-DL-methionine

> <Canonical_Smiles>
CSCCC(NC(=O)O)C(=O)O

> <MMDid>
19060

> <Molecular_Formula>
C6H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.04088

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
djenkolate

> <Source_Id>
CPD-3740

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
djenkolate

> <Canonical_Smiles>
NC(CSCSCC(N)C(=O)O)C(=O)O

> <MMDid>
19061

> <Molecular_Formula>
C7H14N2O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.0395

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Synonyms>
thiourea

> <Source_Id>
CPD-3741

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiourea

> <Canonical_Smiles>
NC(=N)S

> <MMDid>
19062

> <Molecular_Formula>
CH4N2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.009519

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  2  0
M  END
> <Synonyms>
1-butanesulfonate

> <Source_Id>
CPD-3744

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-butanesulfonate

> <Canonical_Smiles>
CCCCS(=O)(=O)O

> <MMDid>
19063

> <Molecular_Formula>
C4H10O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.035066

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
M  END
> <Synonyms>
sulfolane

> <Source_Id>
CPD-3747

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sulfolane

> <Canonical_Smiles>
O=S1(=O)CCCC1

> <MMDid>
19064

> <Molecular_Formula>
C4H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.024501

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  4  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14  2  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
M  END
> <Synonyms>
(+)-6a-hydroxymaackiain

> <Source_Id>
CPD-3942

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-6a-hydroxymaackiain

> <Canonical_Smiles>
Oc1ccc2C3Oc4cc5OCOc5cc4C3(O)COc2c1

> <MMDid>
19065

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12  4  1  0
  3 13  1  0
 13 14  1  0
 14 15  2  3
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  2 23  1  0
M  END
> <Synonyms>
(+)-pisatin

> <Source_Id>
CPD-3944

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+)-pisatin

> <Canonical_Smiles>
COc1ccc2C3Oc4cc5OCOc5cc4C3(O)COc2c1

> <MMDid>
19066

> <Molecular_Formula>
C17H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.07904

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 29  2  3
M  END
> <Synonyms>
ketoconazol

> <Source_Id>
CPD-3981

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ketoconazol

> <Canonical_Smiles>
CC(=O)N1CCN(CC1)c2ccc(OCC3COC(O3Cn4ccnc4)c5ccccc5)cc2

> <MMDid>
19067

> <Molecular_Formula>
C26H31N4O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.234531

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  1  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 12  1  0
M  END
> <Synonyms>
BAS 110

> <Source_Id>
CPD-4023

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BAS 110

> <Canonical_Smiles>
COC(n1cncn1)C(C)(O)c2ccc(Cl)cc2Cl

> <MMDid>
19068

> <Molecular_Formula>
C12H13Cl2N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.03848242

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  2  3
M  END
> <Synonyms>
BAS 111

> <Source_Id>
CPD-4024

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
BAS 111

> <Canonical_Smiles>
CC(C)(C)C(O)C(CCCOc1ccccc1)n2cncn2

> <MMDid>
19069

> <Molecular_Formula>
C17H25N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.194677

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 14  2  3
M  END
> <Synonyms>
triadimefone

> <Source_Id>
CPD-4061

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triadimefone

> <Canonical_Smiles>
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2nccn2

> <MMDid>
19070

> <Molecular_Formula>
C14H16ClN3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.09310471

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 11 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19  3  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Synonyms>
(-)-medicarpin-3-O-glucoside

> <Source_Id>
CPD-4122

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-medicarpin-3-O-glucoside

> <Canonical_Smiles>
COc1ccc2C3COc4cc(OC5OC(CO)C(O)C(O)C5O)ccc4C3Oc2c1

> <MMDid>
19071

> <Molecular_Formula>
C22H24O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.142035

$$$$

  SciTegic01210910592D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  7  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  2  3
 24 25  1  0
 25 26  2  3
 26  3  1  0
 26 27  1  0
 27 28  1  0
 28  1  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 27  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 29  1  0
 33 36  1  0
 36 37  1  0
M  END
> <Synonyms>
(-)-medicarpin-3-O-glucoside-6''-malonate

> <Source_Id>
CPD-4123

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-medicarpin-3-O-glucoside-6''-malonate

> <Canonical_Smiles>
COc1ccc2C3COc4cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)ccc4C3Oc2c1

> <MMDid>
19072

> <Molecular_Formula>
C25H26O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.14243

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 15  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 23  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
M  END
> <Synonyms>
isopentenyladenosine-5'-triphosphate

> <Source_Id>
CPD-4201

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopentenyladenosine-5'-triphosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C

> <MMDid>
19073

> <Molecular_Formula>
C15H24N5O13P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.058351

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 23  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 36 37  1  0
M  END
> <Synonyms>
trans-zeatin riboside triphosphate

> <Source_Id>
CPD-4202

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-zeatin riboside triphosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)CO

> <MMDid>
19074

> <Molecular_Formula>
C15H24N5O14P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.053266

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 19  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
M  END
> <Synonyms>
isopentenyladenosine-5'-diphosphate

> <Source_Id>
CPD-4203

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopentenyladenosine-5'-diphosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)C

> <MMDid>
19075

> <Molecular_Formula>
C15H23N5O10P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.092019

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 19  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Synonyms>
trans-zeatin riboside diphosphate

> <Source_Id>
CPD-4204

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-zeatin riboside diphosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)CO

> <MMDid>
19076

> <Molecular_Formula>
C15H23N5O11P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.086934

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 15  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
isopentenyladenosine-5'-monophosphate
N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate

> <Source_Id>
CPD-4205
ISOPENTENYLADENOSINE-5-MONOPHOS

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
isopentenyladenosine-5'-monophosphate

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(COP(=O)(O)O)C(O)C3O)C

> <MMDid>
19077

> <Molecular_Formula>
C15H22N5O7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.125687

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 11  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
M  END
> <Synonyms>
isopentenyl adenosine

> <Source_Id>
CPD-4207

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopentenyl adenosine

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O)C

> <MMDid>
19078

> <Molecular_Formula>
C15H21N5O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.159355

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  6  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
M  END
> <Synonyms>
isopentenyladenine

> <Source_Id>
CPD-4209

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopentenyladenine

> <Canonical_Smiles>
CC(=CCNc1ncnc2nc[nH]c12)C

> <MMDid>
19079

> <Molecular_Formula>
C10H13N5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.117095

$$$$

  SciTegic01210910592D

 23 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13  7  1  0
 13  1  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  3
 16  9  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  9 21  1  0
 21 22  1  0
 21  6  1  0
  1 23  1  0
M  END
> <Synonyms>
norajmaline

> <Source_Id>
CPD-4241

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
norajmaline

> <Canonical_Smiles>
CCC1C2CC3C4Nc5ccccc5C46CC(C2C6O)N3C1O

> <MMDid>
19080

> <Molecular_Formula>
C19H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.183778

$$$$

  SciTegic01210910592D

 24 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13  7  1  0
 13  1  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17  9  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  9 22  1  0
 22 23  1  0
 22  6  1  0
  1 24  1  0
M  END
> <Synonyms>
ajmaline

> <Source_Id>
CPD-4242

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ajmaline

> <Canonical_Smiles>
CCC1C2CC3C4N(C)c5ccccc5C46CC(C2C6O)N3C1O

> <MMDid>
19081

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  8  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 16  1  0
M  END
> <Synonyms>
sarpagine

> <Source_Id>
CPD-4243

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sarpagine

> <Canonical_Smiles>
CC=C1CN2C3Cc4c([nH]c5ccc(O)cc45)C2CC1C3CO

> <MMDid>
19082

> <Molecular_Formula>
C19H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.168128

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
(Z)-4-hydroxyphenylacetaldehyde oxime
(Z)-4-hydroxyphenylacetaldehyde oxime
(E)-4-hydroxyphenylacetaldehyde oxime

> <Source_Id>
CPD-4401
CPD-1041
CPD-2205

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(Z)-4-hydroxyphenylacetaldehyde oxime

> <Canonical_Smiles>
ON=CCc1ccc(O)cc1

> <MMDid>
19083

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11  1  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 12  1  0
M  END
> <Synonyms>
(6aR,11aR)-3,9-dihydroxypterocarpan

> <Source_Id>
CPD-4402

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6aR,11aR)-3,9-dihydroxypterocarpan

> <Canonical_Smiles>
Oc1ccc2C3Oc4cc(O)ccc4C3COc2c1

> <MMDid>
19084

> <Molecular_Formula>
C15H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07356

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
 17 11  2  3
 13 18  1  0
 18 19  2  3
 19 20  1  0
 20 12  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
glyceollidin I

> <Source_Id>
CPD-4403

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glyceollidin I

> <Canonical_Smiles>
CC(=CCc1c(O)ccc2C3Oc4cc(O)ccc4C3(O)COc12)C

> <MMDid>
19085

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20 13  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
glyceollidin II

> <Source_Id>
CPD-4404

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glyceollidin II

> <Canonical_Smiles>
CC(=CCc1cc2C3Oc4cc(O)ccc4C3(O)COc2cc1O)C

> <MMDid>
19086

> <Molecular_Formula>
C20H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.131075

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 19  1  0
M  END
> <Synonyms>
glyceollin I
glyceollin

> <Source_Id>
CPD-4405
GLYCEOLLIN

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
glyceollin I

> <Canonical_Smiles>
CC1(C)Oc2ccc3C4Oc5cc(O)ccc5C4(O)COc3c2C=C1

> <MMDid>
19087

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 19  1  0
M  END
> <Synonyms>
glyceollin II

> <Source_Id>
CPD-4406

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glyceollin II

> <Canonical_Smiles>
CC1(C)Oc2cc3OCC4(O)C(Oc5cc(O)ccc45)c3cc2C=C1

> <MMDid>
19088

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25 19  1  0
M  END
> <Synonyms>
glyceollin III

> <Source_Id>
CPD-4407

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glyceollin III

> <Canonical_Smiles>
CC(=C)C1Cc2cc3C4Oc5cc(O)ccc5C4(O)COc3cc2O1

> <MMDid>
19089

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cr  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  CHG  2   3  -1   4  -1
M  END
> <Synonyms>
chromate

> <Source_Id>
CPD-4422

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chromate

> <Canonical_Smiles>
[O-][Cr](=O)(=O)[O-]

> <MMDid>
19090

> <Molecular_Formula>
CrO4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
115.9190739

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  8  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
miconazole
Miconazole (JP15/USP/INN)
 Monistat (TN)
Miconazole

> <Source_Id>
CPD-4501
D00416
DB01110

> <Source>
BioCyc
KEGG_Drug
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
miconazole

> <Canonical_Smiles>
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
19091

> <Molecular_Formula>
C18H14Cl4N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.98602384

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 20 27  1  0
 27 28  1  0
 28 18  1  0
 20 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  2  3
 36 29  1  0
M  END
> <Synonyms>
ketoconazole

> <Source_Id>
CPD-4503

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ketoconazole

> <Canonical_Smiles>
CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2

> <MMDid>
19092

> <Molecular_Formula>
C26H28Cl2N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.14876142

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  3
 22 13  1  0
M  END
> <Synonyms>
cis-fenpropimorph

> <Source_Id>
CPD-4504

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-fenpropimorph

> <Canonical_Smiles>
CC(CN1CC(C)OC(C)C1)Cc2ccc(cc2)C(C)(C)C

> <MMDid>
19093

> <Molecular_Formula>
C20H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.256214

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  3
 24 11  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
M  END
> <Synonyms>
trifluoperazine

> <Source_Id>
CPD-4506

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trifluoperazine

> <Canonical_Smiles>
CN1C=CN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)C=C1

> <MMDid>
19094

> <Molecular_Formula>
C21H20F3N3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.1330026

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 13  1  0
M  END
> <Synonyms>
1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro-
N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide

> <Source_Id>
CPD-4507
DB04513

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro-

> <Canonical_Smiles>
NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12

> <MMDid>
19095

> <Molecular_Formula>
C16H21ClN2O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.10122671

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Synonyms>
1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans-

> <Source_Id>
CPD-4521

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1, 4-cyclohexanebis (methylamine), N,N'-bis(o- chlorobenzyl)-, dihydrochloride, trans-

> <Canonical_Smiles>
Clc1ccccc1CNCC2CCC(CNCc3ccccc3Cl)CC2

> <MMDid>
19096

> <Molecular_Formula>
C22H28Cl2N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.16295342

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
 15 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
triparanol

> <Source_Id>
CPD-4522

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triparanol

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3

> <MMDid>
19097

> <Molecular_Formula>
C27H32ClNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.21215671

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 10 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Synonyms>
tamoxifen

> <Source_Id>
CPD-4541

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tamoxifen

> <Canonical_Smiles>
CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3

> <MMDid>
19098

> <Molecular_Formula>
C26H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.224914

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
M  END
> <Synonyms>
25-azacholesterol

> <Source_Id>
CPD-4542

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
25-azacholesterol

> <Canonical_Smiles>
CC(CCCN(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19099

> <Molecular_Formula>
C26H45NO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.350114

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Te  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Synonyms>
tellurite

> <Source_Id>
CPD-4544

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tellurite

> <Canonical_Smiles>
O=[Te]=O

> <MMDid>
19100

> <Molecular_Formula>
O2Te

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
1

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.89385

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16  9  1  0
 15 17  1  0
 12 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 10  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 22  1  0
M  END
> <Synonyms>
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol

> <Source_Id>
CPD-4574

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta,15alpha-diol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CC(O)C2(C=O)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19101

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 V   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  2  0
M  CHG  1   3  -1
M  END
> <Synonyms>
vanadate

> <Source_Id>
CPD-4584

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vanadate

> <Canonical_Smiles>
[O-][V](=O)=O

> <MMDid>
19102

> <Molecular_Formula>
O3V

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
97.9313588

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 27 18  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 31 32  1  0
 31 33  2  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 35 18  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 49  1  0
M  END
> <Synonyms>
zaragozic acid C

> <Source_Id>
CPD-4585

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
zaragozic acid C

> <Canonical_Smiles>
CC(CCCc1ccccc1)C=CCCC(=O)OC2C(O)C3(CCCC(OC(=O)C)C(C)Cc4ccccc4)OC(C(=O)O)C(O)(C(=O)O)C2(O3)C(=O)O

> <MMDid>
19103

> <Molecular_Formula>
C40H50O14

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.32006

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18  6  1  0
 18 12  2  3
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 15  1  0
  5  1  1  0
M  END
> <Synonyms>
dihydrodemethylsterigmatocystin

> <Source_Id>
CPD-4586

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrodemethylsterigmatocystin

> <Canonical_Smiles>
Oc1cccc2Oc3c4C5CCOC5Oc4cc(O)c3C(=O)c12

> <MMDid>
19104

> <Molecular_Formula>
C17H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06339

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 13  2  3
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 16  1  0
  5  1  1  0
M  END
> <Synonyms>
dihydrosterigmatocystin

> <Source_Id>
CPD-4587

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrosterigmatocystin

> <Canonical_Smiles>
COc1cc2OC3OCCC3c2c4Oc5cccc(O)c5C(=O)c14

> <MMDid>
19105

> <Molecular_Formula>
C18H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.07904

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 13  2  3
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24 25  1  0
  5  1  1  0
M  END
> <Synonyms>
dihydro-O-methylsterigmatocystin

> <Source_Id>
CPD-4588

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydro-O-methylsterigmatocystin

> <Canonical_Smiles>
COc1cccc2Oc3c4C5CCOC5Oc4cc(OC)c3C(=O)c12

> <MMDid>
19106

> <Molecular_Formula>
C19H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.09469

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 13  2  3
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 16  1  0
  5  1  1  0
M  END
> <Synonyms>
5-methoxysterigmatocystin

> <Source_Id>
CPD-4589

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methoxysterigmatocystin

> <Canonical_Smiles>
COc1ccc(O)c2C(=O)c3c(OC)cc4OC5OC=CC5c4c3Oc12

> <MMDid>
19107

> <Molecular_Formula>
C19H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.073955

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 10  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 16  1  0
  5  1  1  0
M  END
> <Synonyms>
sterigmatin

> <Source_Id>
CPD-4590

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sterigmatin

> <Canonical_Smiles>
Oc1cccc2Oc3cc4OC5OC=CC5c4c(O)c3C(=O)c12

> <MMDid>
19108

> <Molecular_Formula>
C17H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.04774

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 13  2  3
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  3
 27 28  1  0
 27 16  1  0
  5  1  1  0
M  END
> <Synonyms>
dimethoxysterigmatocystin

> <Source_Id>
CPD-4591

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dimethoxysterigmatocystin

> <Canonical_Smiles>
COc1cc(O)c2C(=O)c3c(OC)cc4OC5OC=CC5c4c3Oc2c1OC

> <MMDid>
19109

> <Molecular_Formula>
C20H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.08452

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Synonyms>
DL-3-aminobutyrate

> <Source_Id>
CPD-4748

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DL-3-aminobutyrate

> <Canonical_Smiles>
CC(N)CC(=O)O

> <MMDid>
19110

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  1  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 14  1  0
 22 23  1  0
 23  9  1  0
M  END
> <Synonyms>
2,3-dihydroquercetagetin

> <Source_Id>
CPD-4801

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-dihydroquercetagetin

> <Canonical_Smiles>
OC1C(Oc2cc(O)c(O)c(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
19111

> <Molecular_Formula>
C15H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.05322

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  5  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
M  END
> <Synonyms>
ent-6alpha, 7alpha-dihydroxykaur-16-en-19-oate

> <Source_Id>
CPD-5001

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-6alpha, 7alpha-dihydroxykaur-16-en-19-oate

> <Canonical_Smiles>
CC12CCCC(C)(C1C(O)C(O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
19112

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 53  1  0
M  END
> <Synonyms>
3-phenylpropionyl-CoA

> <Source_Id>
CPD-503

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-phenylpropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCc4ccccc4

> <MMDid>
19113

> <Molecular_Formula>
C30H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.17273

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
alpha,epsilon-diketopimelate

> <Source_Id>
CPD-5061

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha,epsilon-diketopimelate

> <Canonical_Smiles>
OC(=O)C(=O)CCCC(=O)C(=O)O

> <MMDid>
19114

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  3
 10 11  1  0
 11 12  1  0
 12  4  2  3
M  END
> <Synonyms>
1,4-dihydrodipicolinate

> <Source_Id>
CPD-5062

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,4-dihydrodipicolinate

> <Canonical_Smiles>
OC(=O)C1=CCC=C(N1)C(=O)O

> <MMDid>
19115

> <Molecular_Formula>
C7H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.037509

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
cinnamyl-CoA
(E)-cinnamoyl-CoA

> <Source_Id>
CPD-508
CINNAMOYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cinnamyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccccc4

> <MMDid>
19116

> <Molecular_Formula>
C30H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.15708

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 46 49  1  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
3-hydroxy-3-phenylpropionyl-CoA
hydroxycinnamoyl-CoA

> <Source_Id>
CPD-513
HYDROXYCINNAMOYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-3-phenylpropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c4ccccc4

> <MMDid>
19117

> <Molecular_Formula>
C30H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.167645

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
3-keto-3-phenylpropionyl-CoA
oxocinnamoyl-CoA
benzoyl-acetyl-CoA

> <Source_Id>
CPD-514
OXOCINNAMOYL-COA
BENZOYL-ACETYL-COA

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-keto-3-phenylpropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c4ccccc4

> <MMDid>
19118

> <Molecular_Formula>
C30H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.151995

$$$$

  SciTegic01210910592D

 89 91  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12  1  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 55 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  2  0
 63 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  2  0
 72 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  2  3
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
M  END
> <Synonyms>
amphomycin

> <Source_Id>
CPD-5221

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amphomycin

> <Canonical_Smiles>
CCC(C)CCCC=CCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1[CH]CCC1C(=O)NC(C)C2NC(=O)C3CCCCN3C2=O

> <MMDid>
19119

> <Molecular_Formula>
C56H86N13O20

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
13

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1260.611212

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  3
  1 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
cyclohex-1-ene-1-carboxyl-CoA

> <Source_Id>
CPD-533

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclohex-1-ene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4

> <MMDid>
19120

> <Molecular_Formula>
C28H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.17273

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
2-hydroxy-cyclohexane-1-carboxyl-CoA

> <Source_Id>
CPD-537

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-cyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O

> <MMDid>
19121

> <Molecular_Formula>
C28H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.183295

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  1  1  0
  1  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Synonyms>
p-chloromercuriphenylsulfonate

> <Source_Id>
CPD-5401

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-chloromercuriphenylsulfonate

> <Canonical_Smiles>
OS(=O)(=O)c1ccc([Hg]Cl)cc1

> <MMDid>
19122

> <Molecular_Formula>
C6H5ClHgO3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.93060871

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
  2 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
2-ketocyclohexane-1-carboxyl-CoA

> <Source_Id>
CPD-554

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-ketocyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O

> <MMDid>
19123

> <Molecular_Formula>
C28H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.167645

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  3
  6  7  1  0
  7  8  2  3
  8  1  1  0
M  END
> <Synonyms>
4-vinylpyridine

> <Source_Id>
CPD-5542

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-vinylpyridine

> <Canonical_Smiles>
C=Cc1ccncc1

> <MMDid>
19124

> <Molecular_Formula>
C7H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.057849

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18  8  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 27 29  1  0
M  END
> <Synonyms>
lovastatin

> <Source_Id>
CPD-5561

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lovastatin

> <Canonical_Smiles>
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

> <MMDid>
19125

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
pimeloyl-CoA

> <Source_Id>
CPD-558

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pimeloyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O

> <MMDid>
19126

> <Molecular_Formula>
C28H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.17821

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  5  8  2  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  3  1  0
M  END
> <Synonyms>
saccharin

> <Source_Id>
CPD-5581

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
saccharin

> <Canonical_Smiles>
O=C1NS(=O)(=O)c2ccccc12

> <MMDid>
19127

> <Molecular_Formula>
C7H5NO3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.999015

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 12  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 24 29  1  0
 29 30  1  0
 30 22  2  3
 30 16  1  0
 12 31  1  0
M  END
> <Synonyms>
rotenone

> <Source_Id>
CPD-5741

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rotenone

> <Canonical_Smiles>
COc1cc2COC3Oc4c5CC(C)(Oc5ccc4C(=O)C3(C)c2cc1OC)C(=C)C

> <MMDid>
19128

> <Molecular_Formula>
C25H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.17294

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  1  1  0
  1 16  2  0
M  END
> <Synonyms>
amobarbital
Amobarbital

> <Source_Id>
CPD-5742
DB01351

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
amobarbital

> <Canonical_Smiles>
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

> <MMDid>
19129

> <Molecular_Formula>
C11H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.131743

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  2  3
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  END
> <Synonyms>
TTFA

> <Source_Id>
CPD-5743

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
TTFA

> <Canonical_Smiles>
OC(=CC(=O)c1cccs1)C(F)(F)F

> <MMDid>
19130

> <Molecular_Formula>
C8H5F3O2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.9962356

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
cyclohexane-1-carboxyl-CoA

> <Source_Id>
CPD-577

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclohexane-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4

> <MMDid>
19131

> <Molecular_Formula>
C28H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.18838

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 11  1  0
 20 21  1  0
M  END
> <Synonyms>
p-aminobenzoate-beta-D-glucopyranosyl ester

> <Source_Id>
CPD-5804

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-aminobenzoate-beta-D-glucopyranosyl ester

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)OC2OC(CO)C(O)C(O)C2O

> <MMDid>
19132

> <Molecular_Formula>
C13H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.100504

$$$$

  SciTegic01210910592D

 47 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 30  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 37  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  2  3
 46 38  1  0
 45 47  1  0
M  END
> <Synonyms>
molybdopterin guanine dinucleotide

> <Source_Id>
CPD-582

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
molybdopterin guanine dinucleotide

> <Canonical_Smiles>
NC1=Nc2ncc(nc2C(=O)N1)C(=C(S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)S

> <MMDid>
19133

> <Molecular_Formula>
C20H24N10O13P2S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
738.044101

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  2  3
  1 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  1   5  -1
M  END
> <Synonyms>
5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate

> <Source_Id>
CPD-5821

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate

> <Canonical_Smiles>
NC(=O)NC1=NC(=O)NC1(O)C(=O)[O-]

> <MMDid>
19134

> <Molecular_Formula>
C5H5N4O5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
201.025447

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <Synonyms>
(R)-phenyllactate

> <Source_Id>
CPD-5921

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-phenyllactate

> <Canonical_Smiles>
OC([CH]c1ccccc1)C(=O)O

> <MMDid>
19135

> <Molecular_Formula>
C9H9O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.05517

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
(R)-phenyllactyl-CoA

> <Source_Id>
CPD-5922

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-phenyllactyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(O)[CH]c4ccccc4

> <MMDid>
19136

> <Molecular_Formula>
C30H43N7O18P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.15982

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 13 22  1  0
  5 23  1  0
M  END
> <Synonyms>
3-beta-hydroxy-5-beta-pregnane-20-one
3-beta-hydroxy-5-alpha-pregnane-20-one

> <Source_Id>
CPD-5961
3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-beta-hydroxy-5-beta-pregnane-20-one

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19137

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 24  1  0
 32 33  1  0
M  END
> <Synonyms>
methotrexate

> <Source_Id>
CPD-6041

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methotrexate

> <Canonical_Smiles>
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
19138

> <Molecular_Formula>
C20H22N8O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.171317

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  1  2  3
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
M  END
> <Synonyms>
F-dUMP
5-Fluoro-2'-Deoxyuridine-5'-Monophosphate

> <Source_Id>
CPD-6061
DB03761

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
F-dUMP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)O)N2C=C(F)C(=O)NC2=O

> <MMDid>
19139

> <Molecular_Formula>
C9H12FN2O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0315332

$$$$

  SciTegic01210910592D

  9 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
M  END
> <Synonyms>
1,5-diazabicyclononane

> <Source_Id>
CPD-6122

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,5-diazabicyclononane

> <Canonical_Smiles>
C1CNC2CCCN2C1

> <MMDid>
19140

> <Molecular_Formula>
C7H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.115698

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  2  3
M  CHG  1   5   1
M  END
> <Synonyms>
1-(3-aminopropyl)-pyrrolinium

> <Source_Id>
CPD-6123

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(3-aminopropyl)-pyrrolinium

> <Canonical_Smiles>
NCCC[N+]1=CCCC1

> <MMDid>
19141

> <Molecular_Formula>
C7H15N2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
127.124072

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
 10 12  1  0
 12 13  1  0
  1 14  2  0
M  END
> <Synonyms>
HMBOA

> <Source_Id>
CPD-6404

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HMBOA

> <Canonical_Smiles>
COc1ccc2NC(=O)C(O)Oc2c1

> <MMDid>
19142

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
  1 11  2  0
M  END
> <Synonyms>
benzoxazin-3-one

> <Source_Id>
CPD-6405

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzoxazin-3-one

> <Canonical_Smiles>
O=C1COc2ccccc2N1

> <MMDid>
19143

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210910592D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 18  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 33  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 35 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53  2  2  3
 53 54  1  0
 54 49  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 50 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Synonyms>
precorrin-3A

> <Source_Id>
CPD-642

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
precorrin-3A

> <Canonical_Smiles>
CC1=C2NC(=CC3=NC(=Cc4[nH]c(Cc5[nH]c1c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)C3(C)CC(=O)O)C(CCC(=O)O)C2(C)CC(=O)O

> <MMDid>
19144

> <Molecular_Formula>
C43H50N4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.322186

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
methylbenzoate

> <Source_Id>
CPD-6441

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylbenzoate

> <Canonical_Smiles>
COC(=O)c1ccccc1

> <MMDid>
19145

> <Molecular_Formula>
C8H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.05243

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  1  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
M  END
> <Synonyms>
benzylbenzoate
Benzyl benzoate (JP15/USP)
 Benylate (TN)
Benzyl Benzoate
Benzoic Acid Phenylmethylester

> <Source_Id>
CPD-6443
D01138
DB00676
DB02775

> <Source>
BioCyc
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
benzylbenzoate

> <Canonical_Smiles>
O=C(OCc1ccccc1)c2ccccc2

> <MMDid>
19146

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Synonyms>
3,4-dihydroxy-2-butanone

> <Source_Id>
CPD-6485

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-dihydroxy-2-butanone

> <Canonical_Smiles>
CC(=O)C(O)CO

> <MMDid>
19147

> <Molecular_Formula>
C4H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.047345

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  7  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17  6  1  0
 17 18  1  0
 10 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 19  1  0
M  END
> <Synonyms>
2,3-dehydrokievitone

> <Source_Id>
CPD-6645

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-dehydrokievitone

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)C(=COc12)c3ccc(O)cc3O)C

> <MMDid>
19148

> <Molecular_Formula>
C20H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.11034

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
cerulenin

> <Source_Id>
CPD-6901

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cerulenin

> <Canonical_Smiles>
CC=CCC=CCCC(=O)C1OC1C(=O)N

> <MMDid>
19149

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  1  0
 55  3  2  3
 55 56  1  0
 54 57  2  3
 57 41  1  0
 57 58  1  0
 58 14  1  0
 58 59  1  0
 59 40  1  0
 59 27  1  0
 58  4  1  0
 41 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  CHG  1  58   1
M  END
> <Synonyms>
cob(I)yrinate a,c-diamide

> <Source_Id>
CPD-694

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cob(I)yrinate a,c-diamide

> <Canonical_Smiles>
CC1=C2N3C(C(CC(=O)O)C2(C)CCC(=O)O)C4(C)N5=C(C(CCC(=O)O)C4(C)CC(=O)N)C(=C6N7=C(C=C8N(=C1C(CCC(=O)O)C8(C)C)[Co+]357)C(CCC(=O)O)C6(C)CC(=O)N)C

> <MMDid>
19150

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
936.3684982

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
M  END
> <Synonyms>
2-chloroethylphosphonate

> <Source_Id>
CPD-6941

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-chloroethylphosphonate

> <Canonical_Smiles>
OP(=O)(O)CCCl

> <MMDid>
19151

> <Molecular_Formula>
C2H6ClO3P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.97430971

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  3
 11  3  1  0
M  CHG  2   7   1   8  -1
M  END
> <Synonyms>
4-nitrobenzyl alcohol

> <Source_Id>
CPD-702

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-nitrobenzyl alcohol

> <Canonical_Smiles>
OCc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
19152

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
d-biotin d-sulfoxide

> <Source_Id>
CPD-722

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
d-biotin d-sulfoxide

> <Canonical_Smiles>
OC(=O)CCCCC1C2NC(=O)NC2CS1=O

> <MMDid>
19153

> <Molecular_Formula>
C10H16N2O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.083079

$$$$

  SciTegic01210910592D

 11 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9  1  1  0
  1 11  2  0
M  END
> <Synonyms>
adamantanone
Adamantanone

> <Source_Id>
CPD-743
DB02125

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
adamantanone

> <Canonical_Smiles>
O=C1C2CC3CC(CC1C3)C2

> <MMDid>
19154

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910592D

 12 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  1  1  0
  9 11  1  0
 11  3  1  0
  1 12  1  0
M  END
> <Synonyms>
5-hydroxyadamantan-2-one

> <Source_Id>
CPD-744

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxyadamantan-2-one

> <Canonical_Smiles>
OC12CC3CC(C1)C(=O)C(C3)C2

> <MMDid>
19155

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910592D

 12 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12  1  1  0
M  END
> <Synonyms>
4-oxahomoadamantan-5-one

> <Source_Id>
CPD-745

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-oxahomoadamantan-5-one

> <Canonical_Smiles>
O=C1OC2CC3CC(C2)CC1C3

> <MMDid>
19156

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910592D

 13 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13  3  1  0
M  END
> <Synonyms>
1-hydroxy-4-oxahomoadamantan-5-one

> <Source_Id>
CPD-746

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-hydroxy-4-oxahomoadamantan-5-one

> <Canonical_Smiles>
OC12CC3CC(C1)OC(=O)C(C3)C2

> <MMDid>
19157

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Synonyms>
arsenite
Trihydroxyarsenite(Iii)

> <Source_Id>
CPD-763
DB04456

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
arsenite

> <Canonical_Smiles>
O[As](O)O

> <MMDid>
19158

> <Molecular_Formula>
AsH3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.9298164

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
(+)-ureidoglycolate
(S)-ureidoglycolate

> <Source_Id>
CPD-80
CPD-1091

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-ureidoglycolate

> <Canonical_Smiles>
NC(=O)NC(O)C(=O)O

> <MMDid>
19159

> <Molecular_Formula>
C3H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.032758

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
M  CHG  2   2  -1   5   1
M  END
> <Synonyms>
stachydrine

> <Source_Id>
CPD-821

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
stachydrine

> <Canonical_Smiles>
C[N+]1(C)CCCC1C(=O)[O-]

> <MMDid>
19160

> <Molecular_Formula>
C7H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.094629

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
1,2-dihydroxy-3-keto-5-methylthiopentene

> <Source_Id>
CPD-85

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,2-dihydroxy-3-keto-5-methylthiopentene

> <Canonical_Smiles>
CSCCC(=O)C(=CO)O

> <MMDid>
19161

> <Molecular_Formula>
C6H10O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.035066

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
2-hydroxy-4-carboxymuconate-6- semialdehyde

> <Source_Id>
CPD-87

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-4-carboxymuconate-6- semialdehyde

> <Canonical_Smiles>
OC(=O)C(=CC(=CC=O)C(=O)O)O

> <MMDid>
19162

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910592D

 13 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  3
  9  1  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <Synonyms>
dibenzothiophene
Dibenzothiophene (USAN)

> <Source_Id>
CPD-942
D03777

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dibenzothiophene

> <Canonical_Smiles>
c1ccc2c(c1)sc3ccccc23

> <MMDid>
19163

> <Molecular_Formula>
C12H8S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.034671

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9  1  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  7  1  0
M  END
> <Synonyms>
dibenzothiophene-5-oxide

> <Source_Id>
CPD-943

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dibenzothiophene-5-oxide

> <Canonical_Smiles>
O=S1c2ccccc2c3ccccc13

> <MMDid>
19164

> <Molecular_Formula>
C12H8OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.029586

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  2  3
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
3-methylquinoline

> <Source_Id>
CPD-962

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylquinoline

> <Canonical_Smiles>
Cc1cnc2ccccc2c1

> <MMDid>
19165

> <Molecular_Formula>
C10H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.073499

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  2  3
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
3-methyl-2-oxo-1,2-dihydroquinoline

> <Source_Id>
CPD-963

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methyl-2-oxo-1,2-dihydroquinoline

> <Canonical_Smiles>
CC1=Cc2ccccc2NC1=O

> <MMDid>
19166

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  8  1  0
 14 16  2  0
M  END
> <Synonyms>
3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon

> <Source_Id>
CPD-983

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon

> <Canonical_Smiles>
CC1=CC(=C(NC1=O)C=CC(=O)C(=O)O)O

> <MMDid>
19167

> <Molecular_Formula>
C10H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.048074

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  7  9  1  0
  9  1  2  3
  1 10  1  0
M  END
> <Synonyms>
2,5,6-trihydroxy-3-methylpyridine

> <Source_Id>
CPD-984

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5,6-trihydroxy-3-methylpyridine

> <Canonical_Smiles>
Cc1cc(O)c(O)[nH]c1O

> <MMDid>
19168

> <Molecular_Formula>
C6H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.050419

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 13  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 24  1  0
 33 34  1  0
M  END
> <Synonyms>
S-formylmycothiol

> <Source_Id>
CPD1G-121

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-formylmycothiol

> <Canonical_Smiles>
CC(=O)NC(CSC=O)C(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O

> <MMDid>
19169

> <Molecular_Formula>
C18H30N2O13S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.146864

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  2  3
 14 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  3
 20 10  1  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 25  1  0
 33 34  1  0
 26 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 36  1  0
 45 46  1  0
M  END
> <Synonyms>
mycothiol-monobromobimane conjugate

> <Source_Id>
CPD1G-130

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mycothiol-monobromobimane conjugate

> <Canonical_Smiles>
CC(=O)NC(CSCC1=C(C)C(=O)N2N1C(=C(C)C2=O)C)C(=O)NC3C(O)C(O)C(CO)OC3OC4C(O)C(O)C(O)C(O)C4O

> <MMDid>
19170

> <Molecular_Formula>
C27H40N4O14S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.226177

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13  2  1  0
  1 15  2  0
M  END
> <Synonyms>
monobromobimane

> <Source_Id>
CPD1G-159

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
monobromobimane

> <Canonical_Smiles>
CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr

> <MMDid>
19171

> <Molecular_Formula>
C10H11BrN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.0003906

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
crepenynate

> <Source_Id>
CREPENYNATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crepenynate

> <Canonical_Smiles>
CCCCCC#CCC=CCCCCCCCC(=O)O

> <MMDid>
19172

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cu  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
M  END
> <Synonyms>
CuCl2

> <Source_Id>
CUCL2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CuCl2

> <Canonical_Smiles>
Cl[Cu]Cl

> <MMDid>
19173

> <Molecular_Formula>
Cl2Cu

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.86730652

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  END
> <Synonyms>
cuprizone

> <Source_Id>
CUPRIZONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cuprizone

> <Canonical_Smiles>
O=C(NN=C1CCCCC1)C(=O)NN=C2CCCCC2

> <MMDid>
19174

> <Molecular_Formula>
C14H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.174276

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  2  0
 15 17  1  0
M  END
> <Synonyms>
cycasin

> <Source_Id>
CYCASIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cycasin

> <Canonical_Smiles>
CN(=O)=NCOC1OC(CO)C(O)C(O)C1O

> <MMDid>
19175

> <Molecular_Formula>
C8H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.095753

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
 29 18  1  0
 18 30  1  0
 30 31  1  0
 31 11  1  0
M  END
> <Synonyms>
cycloeucalenol

> <Source_Id>
CYCLOEUCALENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cycloeucalenol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C

> <MMDid>
19176

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  8  2  3
  1 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
cyclohex-1,3-diene-5,6-dihydroxy-1-carboxyl-CoA

> <Source_Id>
CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cyclohex-1,3-diene-5,6-dihydroxy-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC(O)C4O

> <MMDid>
19177

> <Molecular_Formula>
C28H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.14691

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 51  2  3
M  END
> <Synonyms>
cyclohex-1,5-diene-1-carboxyl-CoA
cyclohexa-1,5-dienecarbonyl-CoA

> <Source_Id>
CYCLOHEXA-15-DIENE-1-CARBONYL-COA
CYCLOHEXA-15-DIENECARBONYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cyclohex-1,5-diene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4

> <MMDid>
19178

> <Molecular_Formula>
C28H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.15708

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
M  END
> <Synonyms>
D-4-hydroxyphenylglycine
4-Hydroxyphenylglycine
(2s)-Amino(4-Hydroxyphenyl)Acetic Acid
(2r)-Amino(4-Hydroxyphenyl)Acetic Acid

> <Source_Id>
D-4-HYDROXYPHENYLGLYCINE
DB02601
DB04291
DB04308

> <Source>
BioCyc
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
D-4-hydroxyphenylglycine

> <Canonical_Smiles>
NC(C(=O)O)c1ccc(O)cc1

> <MMDid>
19179

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.058244

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
M  END
> <Synonyms>
D-erythritol-4-phosphate

> <Source_Id>
D-ERYTHRITOL-4P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-erythritol-4-phosphate

> <Canonical_Smiles>
OCC(O)C(O)COP(=O)(O)O

> <MMDid>
19180

> <Molecular_Formula>
C4H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.024242

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 14 16  1  0
M  END
> <Synonyms>
D-galactosamine-6-phosphate
D-glucosamine-6-phosphate
Glucosamine 6-Phosphate

> <Source_Id>
D-GALACTOSAMINE-6-PHOSPHATE
D-GLUCOSAMINE-6-P
DB02657

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
D-galactosamine-6-phosphate

> <Canonical_Smiles>
NC1C(O)OC(COP(=O)(O)O)C(O)C1O

> <MMDid>
19181

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
M  END
> <Synonyms>
N-D-glucosylarylamine

> <Source_Id>
D-GLUCOSYLARYLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-D-glucosylarylamine

> <Canonical_Smiles>
OCC1OC(Nc2ccccc2)C(O)C(O)C1O

> <MMDid>
19182

> <Molecular_Formula>
C12H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.110674

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11 12  1  0
M  END
> <Synonyms>
D-hamamelose

> <Source_Id>
D-HAMAMELOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-hamamelose

> <Canonical_Smiles>
OCC1(O)C(O)OCC(O)C1O

> <MMDid>
19183

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 71 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 61  1  0
 68 70  1  0
 70 71  1  0
M  END
> <Synonyms>
D-mannosyl-1-phosphoundecaprenol

> <Source_Id>
D-MANNOSYL-1-PHOSPHOUNDECAPRENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-mannosyl-1-phosphoundecaprenol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1OC(CO)C(O)C(O)C1O)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
19184

> <Molecular_Formula>
C61H101O9P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.718322

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  1  1  0
M  END
> <Synonyms>
Dap

> <Source_Id>
DAP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Dap

> <Canonical_Smiles>
Nc1cccc(N)n1

> <MMDid>
19185

> <Molecular_Formula>
C5H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.063997

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 16  1  0
 22 24  2  0
M  END
> <Synonyms>
daphnin

> <Source_Id>
DAPHNIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
daphnin

> <Canonical_Smiles>
OCC1OC(Oc2ccc3C=CC(=O)Oc3c2O)C(O)C(O)C1O

> <MMDid>
19186

> <Molecular_Formula>
C15H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.079435

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  1  2  3
  2 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
DCPIP

> <Source_Id>
DCPIP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
DCPIP

> <Canonical_Smiles>
CN(C)c1ccc(cc1)N=C2C=C(Cl)C(=O)C(=C2)Cl

> <MMDid>
19187

> <Molecular_Formula>
C14H12Cl2N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.03266842

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
  9 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
deacetylcephalosporin-C

> <Source_Id>
DEACETYLCEPHALOSPORIN-C

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deacetylcephalosporin-C

> <Canonical_Smiles>
NC(CCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CO)C(=O)O

> <MMDid>
19188

> <Molecular_Formula>
C14H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.094373

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16  7  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  2  3
 23 24  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 27  1  0
 34 36  1  0
 36 37  1  0
M  END
> <Synonyms>
deacetylipecoside
deacetylisoipecoside

> <Source_Id>
DEACETYLIPECOSIDE
DEACETYLISOIPECOSIDE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
deacetylipecoside

> <Canonical_Smiles>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3NCCc4cc(O)c(O)cc34

> <MMDid>
19189

> <Molecular_Formula>
C25H33NO11

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.205364

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  2  0
M  END
> <Synonyms>
decaprenol phosphate

> <Source_Id>
DECAPRENOL-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
decaprenol phosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
19190

> <Molecular_Formula>
C50H83O4P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.602897

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 11  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 12  1  0
M  END
> <Synonyms>
decoyinine

> <Source_Id>
DECOYININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
decoyinine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3(CO)OC(=C)C(O)C3O

> <MMDid>
19191

> <Molecular_Formula>
C11H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.096755

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 21 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 20  2  3
 28 29  1  0
M  END
> <Synonyms>
delta-tocopherol

> <Source_Id>
DELTA-TOCOPHEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-tocopherol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)cc(C)c2O1

> <MMDid>
19192

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 12  1  0
M  END
> <Synonyms>
deoxyamidinoproclavaminate
Deoxyguanidinoproclavaminic acid

> <Source_Id>
DEOXYAMIDINOPROCLAVAMINATE
DB02475

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
deoxyamidinoproclavaminate

> <Canonical_Smiles>
NC(=N)NCCCC(N1CCC1=O)C(=O)O

> <MMDid>
19193

> <Molecular_Formula>
C9H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.122241

$$$$

  SciTegic01210910592D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 55  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 56  1  0
 61 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 60  1  0
 67 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
 74 65  1  0
 56 75  1  0
M  END
> <Synonyms>
deoxycholyl-CoA

> <Source_Id>
DEOXYCHOLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxycholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6CCC7CC(O)CCC7(C)C6CC(O)C45C

> <MMDid>
19194

> <Molecular_Formula>
C45H74N7O19P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.39731

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12  2  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 21 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 20  1  0
 25 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 30  1  0
M  END
> <Synonyms>
deoxylimonate

> <Source_Id>
DEOXYLIMONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxylimonate

> <Canonical_Smiles>
CC1=C2CC(=O)OC(c3cocc3)C2(C)CCC1C45COC(=O)CC4OC(C)(C)C5CC(=O)O

> <MMDid>
19195

> <Molecular_Formula>
C26H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.20972

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 22 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 21  1  0
 26 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 31  1  0
M  END
> <Synonyms>
deoxylimononic acid D-ring-lactone

> <Source_Id>
DEOXYLIMONONIC-ACID-D-RING-LACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxylimononic acid D-ring-lactone

> <Canonical_Smiles>
CC1=C2CC(=O)OC(c3cocc3)C2(C)CCC1C4(CO)C(CC(=O)O)OC(C)(C)C4CC(=O)O

> <MMDid>
19196

> <Molecular_Formula>
C26H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.220285

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <Synonyms>
desulfoglucotropeolin

> <Source_Id>
DESULFOGLUCOTROPEOLIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
desulfoglucotropeolin

> <Canonical_Smiles>
OCC1OC(SC(=NO)Cc2ccccc2)C(O)C(O)C1O

> <MMDid>
19197

> <Molecular_Formula>
C14H19NO6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.09331

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 10  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Synonyms>
alpha-D-fructofuranose beta-D-fructofuranose 1,2':2,3'-dianhydride

> <Source_Id>
DFA-III

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-fructofuranose beta-D-fructofuranose 1,2':2,3'-dianhydride

> <Canonical_Smiles>
OCC1OC2OCC3(OC(CO)C(O)C3O)OC2C1O

> <MMDid>
19198

> <Molecular_Formula>
C11H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.095085

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  5  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 20  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Synonyms>
diacetylchitobiose-6-phosphate

> <Source_Id>
DIACETYLCHITOBIOSE-6-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
diacetylchitobiose-6-phosphate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(COP(=O)(O)O)C(O)C(O)C2NC(=O)C)C1O

> <MMDid>
19199

> <Molecular_Formula>
C16H29N2O14P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.135645

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
diethyl (2R,3R)-2-methyl-3-hydroxysuccinate

> <Source_Id>
DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
diethyl (2R,3R)-2-methyl-3-hydroxysuccinate

> <Canonical_Smiles>
CCOC(=O)C(C)C(O)C(=O)OCC

> <MMDid>
19200

> <Molecular_Formula>
C9H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.099775

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
 20 21  1  0
M  END
> <Synonyms>
dihydrobiochanin-A

> <Source_Id>
DIHYDROBIOCHANIN-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrobiochanin-A

> <Canonical_Smiles>
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2O

> <MMDid>
19201

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
 10  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
dihydroclavaminate

> <Source_Id>
DIHYDROCLAVAMINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydroclavaminate

> <Canonical_Smiles>
NCCC1OC2CC(=O)N2C1C(=O)O

> <MMDid>
19202

> <Molecular_Formula>
C8H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.079708

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 10  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
dihydromethanophenazine

> <Source_Id>
DIHYDROMETHANOPHENAZINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydromethanophenazine

> <Canonical_Smiles>
CC(CCOc1ccc2Nc3ccccc3Nc2c1)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
19203

> <Molecular_Formula>
C37H52N2O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.407963

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  4  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 20 22  1  0
M  END
> <Synonyms>
dihydromonacolin-L

> <Source_Id>
DIHYDROMONACOLIN-L

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydromonacolin-L

> <Canonical_Smiles>
CC1CCC2C(CCC3CC(O)CC(=O)O3)C(C)C=CC2C1

> <MMDid>
19204

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
dihydrosterculate

> <Source_Id>
DIHYDROSTERCULIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrosterculate

> <Canonical_Smiles>
CCCCCCCCC1CC1CCCCCCCC(=O)O

> <MMDid>
19205

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 15  1  0
 23 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 28  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
M  END
> <Synonyms>
dihydrostreptomycin 3'-alpha-6-bisphosphate

> <Source_Id>
DIHYDROSTREPTOMYCIN-3-ALPHA-6-BISPHOSPH

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrostreptomycin 3'-alpha-6-bisphosphate

> <Canonical_Smiles>
CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(OP(=O)(O)O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(CO)OP(=O)(O)O

> <MMDid>
19206

> <Molecular_Formula>
C21H43N7O18P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.213987

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  2  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 11  1  0
 19 21  1  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  1  0
 38 24  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
M  END
> <Synonyms>
dihydrostreptomycin 6-phosphate

> <Source_Id>
DIHYDROSTREPTOMYCIN-6-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrostreptomycin 6-phosphate

> <Canonical_Smiles>
CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(OP(=O)(O)O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO

> <MMDid>
19207

> <Molecular_Formula>
C21H42N7O15P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.247655

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  CHG  1   4  -1
M  END
> <Synonyms>
dimethylarsinate
Cacodylate Ion

> <Source_Id>
DIMETHYLARSINATE
DB04399

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dimethylarsinate

> <Canonical_Smiles>
C[As](=O)(C)[O-]

> <MMDid>
19208

> <Molecular_Formula>
C2H6AsO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
136.9578274

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Synonyms>
dimethylarsinous acid

> <Source_Id>
DIMETHYLARSINOUS-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dimethylarsinous acid

> <Canonical_Smiles>
C[As](C)O

> <MMDid>
19209

> <Molecular_Formula>
C2H7AsO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.9712864

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
M  END
> <Synonyms>
dimethylsuberimidate

> <Source_Id>
DIMETHYLSUBERIMIDATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dimethylsuberimidate

> <Canonical_Smiles>
COC(=N)CCCCCCC(=N)OC

> <MMDid>
19210

> <Molecular_Formula>
C10H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.152478

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
M  CHG  1   3  -1
M  END
> <Synonyms>
dioxindole-3-acetate

> <Source_Id>
DIOXINDOLE-3-ACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dioxindole-3-acetate

> <Canonical_Smiles>
OC1(CC(=O)[O-])C(=O)Nc2ccccc12

> <MMDid>
19211

> <Molecular_Formula>
C10H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
206.044785

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  3
 11  1  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  1  15   1
M  END
> <Synonyms>
diphthamide
Diphthamide

> <Source_Id>
DIPHTHAMIDE
DB03223

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
diphthamide

> <Canonical_Smiles>
C[N+](C)(C)C(CCc1ncc(CC(N)C(=O)O)[nH]1)C(=O)N

> <MMDid>
19212

> <Molecular_Formula>
C13H24N5O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
298.188464

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  3
 11  1  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  15   1  20  -1
M  END
> <Synonyms>
diphthine

> <Source_Id>
DIPHTINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
diphthine

> <Canonical_Smiles>
C[N+](C)(C)C(CCc1ncc(CC(N)C(=O)O)[nH]1)C(=O)[O-]

> <MMDid>
19213

> <Molecular_Formula>
C13H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.164106

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 12  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
M  END
> <Synonyms>
discadenine

> <Source_Id>
DISCADENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
discadenine

> <Canonical_Smiles>
CC(=CCNc1ncn(CCC(N)C(=O)O)c2ncnc12)C

> <MMDid>
19214

> <Molecular_Formula>
C14H20N6O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.164774

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
M  END
> <Synonyms>
dTDP-D-fucose
dTDP-alpha-L-rhamnose
2'-Deoxy-Thymidine-Beta-L-Rhamnose

> <Source_Id>
DTDP-D-FUCOSE
DTDP-RHAMNOSE
DB03723

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
dTDP-D-fucose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(CC2O)N3C=C(C)C(=O)NC3=O)C(O)C(O)C1O

> <MMDid>
19215

> <Molecular_Formula>
C16H26N2O15P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.080847

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Synonyms>
(E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate
1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate

> <Source_Id>
E-4-HYDROXY-3-METHYLBUT-2-EN-1-YL-DIPH
HYDROXY-METHYL-BUTENYL-DIP

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate

> <Canonical_Smiles>
CC(=CCOP(=O)(O)OP(=O)(O)O)CO

> <MMDid>
19216

> <Molecular_Formula>
C5H12O8P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.000744

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
  1 25  2  0
  1 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 42  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 53  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  2  3
 62 54  1  0
M  END
> <Synonyms>
E-phenylitaconyl-CoA

> <Source_Id>
E-PHENYLITACONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E-phenylitaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=Cc4ccccc4)CC(=O)O

> <MMDid>
19217

> <Molecular_Formula>
C32H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
955.16256

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  2  3
  1 10  1  0
M  END
> <Synonyms>
ectoine

> <Source_Id>
ECTOINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ectoine

> <Canonical_Smiles>
CC1=NCCC(N1)C(=O)O

> <MMDid>
19218

> <Molecular_Formula>
C6H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.074228

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Synonyms>
EDDHA

> <Source_Id>
EDDHA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
EDDHA

> <Canonical_Smiles>
OC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c2ccccc2O

> <MMDid>
19219

> <Molecular_Formula>
C18H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.132138

$$$$

  SciTegic01210910592D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 55  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
M  END
> <Synonyms>
(E,E)-piperoyl-CoA

> <Source_Id>
EE-PIPEROYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E,E)-piperoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC=Cc4ccc5OCOc5c4

> <MMDid>
19220

> <Molecular_Formula>
C33H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
967.16256

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
enol-oxaloacetate

> <Source_Id>
ENOL-OXALOACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
enol-oxaloacetate

> <Canonical_Smiles>
OC(=O)C=C(O)C(=O)O

> <MMDid>
19221

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.005875

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <Synonyms>
enol-phenylpyruvate

> <Source_Id>
ENOL-PHENYLPYRUVATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
enol-phenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=Cc1ccccc1)O

> <MMDid>
19222

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
M  END
> <Synonyms>
ent-kaur-16-en-19-ol

> <Source_Id>
ENT-KAUR-16-EN-19-OL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-kaur-16-en-19-ol

> <Canonical_Smiles>
CC1(CO)CCCC2(C)C1CCC34CC(CCC23)C(=C)C4

> <MMDid>
19223

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  2  3
M  END
> <Synonyms>
E-pyridine-3-aldoxime

> <Source_Id>
EPYRIDALDOX

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
E-pyridine-3-aldoxime

> <Canonical_Smiles>
ON=Cc1cccnc1

> <MMDid>
19224

> <Molecular_Formula>
C6H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.048013

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19  6  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Synonyms>
estradiol-17-alpha-3-D-glucuronoside

> <Source_Id>
ESTRADIOL-ETCETERA-GLUCURONOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
estradiol-17-alpha-3-D-glucuronoside

> <Canonical_Smiles>
CC12CCC3C(CCc4cc(OC5OC(C(O)C(O)C5O)C(=O)O)ccc34)C1CCC2O

> <MMDid>
19225

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  3
 13  6  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  CHG  1   4  -1
M  END
> <Synonyms>
ethacrynate

> <Source_Id>
ETHACRYNATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ethacrynate

> <Canonical_Smiles>
CCC(=C)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl

> <MMDid>
19226

> <Molecular_Formula>
C13H11Cl2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
301.00289142

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
ethyl-2-methylacetoacetate

> <Source_Id>
ETHYL-2-METHYLACETOACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ethyl-2-methylacetoacetate

> <Canonical_Smiles>
CCOC(=O)C(C)C(=O)C

> <MMDid>
19227

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
ethyl-(2R)-methyl-(3S)-hydroxybutanoate

> <Source_Id>
ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ethyl-(2R)-methyl-(3S)-hydroxybutanoate

> <Canonical_Smiles>
CCOC(=O)C(C)C(C)O

> <MMDid>
19228

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
ethyl (R)-3-hydroxyhexanoate
ethyl (S)-3-hydroxyhexanoate

> <Source_Id>
ETHYL-R-3-HYDROXYHEXANOATE
ETHYL-S-3-HYDROXYHEXANOATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
ethyl (R)-3-hydroxyhexanoate

> <Canonical_Smiles>
CCCC(O)CC(=O)OCC

> <MMDid>
19229

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <Synonyms>
ethylacetimidate

> <Source_Id>
ETHYLACETIMIDATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ethylacetimidate

> <Canonical_Smiles>
CCOC(=N)C

> <MMDid>
19230

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
M  END
> <Synonyms>
farnesylfarnesylgeraniol

> <Source_Id>
FARNESYLFARNESYLGERANIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
farnesylfarnesylgeraniol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C

> <MMDid>
19231

> <Molecular_Formula>
C40H66O

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.511365

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 16  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
M  END
> <Synonyms>
fecosterol

> <Source_Id>
FECOSTEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
fecosterol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)CC4CC3

> <MMDid>
19232

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 10  1  0
M  END
> <Synonyms>
flavin

> <Source_Id>
FLAVIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
flavin

> <Canonical_Smiles>
Cc1cc2NC3=C(Nc2cc1C)C(=O)NC(=O)N3

> <MMDid>
19233

> <Molecular_Formula>
C12H12N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.096026

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 25  1  0
 24 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 23  1  0
 36 37  2  0
 35 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 34  1  0
 40 42  1  0
M  END
> <Synonyms>
flavonol-3-O-L-rhamnosylglucoside

> <Source_Id>
FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
flavonol-3-O-L-rhamnosylglucoside

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3C(Oc4cc(O)ccc4C3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
19234

> <Molecular_Formula>
C27H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.174125

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
formycin A

> <Source_Id>
FORMYCIN-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
formycin A

> <Canonical_Smiles>
Nc1ncnc2C(NNc12)C3OC(CO)C(O)C3O

> <MMDid>
19235

> <Molecular_Formula>
C10H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.112405

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Synonyms>
fructoseglycine

> <Source_Id>
FRUCTOSEGLYCINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
fructoseglycine

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(=O)CNCC(=O)O

> <MMDid>
19236

> <Molecular_Formula>
C8H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.084854

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
fructuronate

> <Source_Id>
FRUCTURONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
fructuronate

> <Canonical_Smiles>
OCC1(O)OC(C(O)C1O)C(=O)O

> <MMDid>
19237

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 27  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 38  1  0
 46 47  1  0
M  END
> <Synonyms>
beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc

> <Source_Id>
GAL-GLCNAC-GAL-GLC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc

> <Canonical_Smiles>
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC4OC(CO)C(O)C(O)C4O

> <MMDid>
19238

> <Molecular_Formula>
C25H43NO21

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
693.232764

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
gamma-glutamyl-D-glutamate

> <Source_Id>
GAMMA-GLUTAMYL-D-GLUTAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-glutamyl-D-glutamate

> <Canonical_Smiles>
NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
19239

> <Molecular_Formula>
C10H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.095753

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  1  1  0
M  END
> <Synonyms>
gamma-hexachlorocyclohexane
Lindane

> <Source_Id>
GAMMA-HCH
DB00431

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
gamma-hexachlorocyclohexane

> <Canonical_Smiles>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

> <MMDid>
19240

> <Molecular_Formula>
C6H6Cl6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.86006626

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  1  1  0
 10 11  1  0
M  END
> <Synonyms>
gamma-pentachlorocyclohexene

> <Source_Id>
GAMMA-PENTACHLOROCYCLOHEXANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-pentachlorocyclohexene

> <Canonical_Smiles>
ClC1C=C(Cl)C(Cl)C(Cl)C1Cl

> <MMDid>
19241

> <Molecular_Formula>
C6H5Cl5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.88338855

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 10  1  0
 14 19  1  0
 14 20  1  0
 20 10  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
M  END
> <Synonyms>
GA3

> <Source_Id>
GIBBERELLIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA3

> <Canonical_Smiles>
CC12C(O)C=CC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19242

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
glutaconate

> <Source_Id>
GLUTACONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutaconate

> <Canonical_Smiles>
OC(=O)CC=CC(=O)O

> <MMDid>
19243

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
glutathione persulfide

> <Source_Id>
GLUTATHIONE-SULFIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutathione persulfide

> <Canonical_Smiles>
NC(CCC(=O)NC(CSS)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
19244

> <Molecular_Formula>
C10H17N3O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.055879

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  1  13  -1
M  END
> <Synonyms>
glutathione-sulfite

> <Source_Id>
GLUTATHIONE-SULFITE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutathione-sulfite

> <Canonical_Smiles>
NC(CCC(=O)NC(CSS(=O)(=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
19245

> <Molecular_Formula>
C10H16N3O9S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
386.03225

$$$$

  SciTegic01210910592D

 80 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 13  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 27  1  0
 36 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 41  1  0
 47 49  1  0
 49 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 52  1  0
 59 60  1  0
 54 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 68 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 78 67  1  0
 77 79  1  0
 79 80  1  0
M  END
> <Synonyms>
glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose

> <Source_Id>
GLYCOPROTEIN-ETCETERA-GLUCOSAMINYL-PHOSP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose

> <Canonical_Smiles>
CC(=O)NC(CC(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(COP(=O)(O)OC5OC(CO)C(O)C(O)C5NC(=O)C)C(O)C(O)C4O)C(O)C3O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C(=O)N

> <MMDid>
19246

> <Molecular_Formula>
C42H71N6O31P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1186.390146

$$$$

  SciTegic01210910592D

 66 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 13  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 27  1  0
 36 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 41  1  0
 47 49  1  0
 49 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 52  1  0
 59 60  1  0
 54 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  2  0
M  END
> <Synonyms>
glycoprotein-phospho-D-mannose

> <Source_Id>
GLYCOPROTEIN-PHOSPHO-D-MANNOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycoprotein-phospho-D-mannose

> <Canonical_Smiles>
CC(=O)NC(CC(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(COP(=O)(O)O)C(O)C(O)C4O)C(O)C3O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C(=O)N

> <MMDid>
19247

> <Molecular_Formula>
C34H58N5O26P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
983.310772

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  4  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 18  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  2  0
M  END
> <Synonyms>
heparin

> <Source_Id>
HEPARIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
heparin

> <Canonical_Smiles>
OC1OC(COS(=O)(=O)O)C(OC2OC(C(O)C(O)C2OS(=O)(=O)O)C(=O)O)C(O)C1NS(=O)(=O)O

> <MMDid>
19248

> <Molecular_Formula>
C12H21NO20S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.981912

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
homoarginine

> <Source_Id>
HOMOARGININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
homoarginine

> <Canonical_Smiles>
NC(CCCCNC(=N)N)C(=O)O

> <MMDid>
19249

> <Molecular_Formula>
C7H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.127326

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  5  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 15  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 20  1  0
M  END
> <Synonyms>
hop-22(29)-ene

> <Source_Id>
HOP-2229-ENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hop-22(29)-ene

> <Canonical_Smiles>
CC(=C)C1CCC2(C)C1CCC3(C)C2CCC4C5(C)CCCC(C)(C)C5CCC34C

> <MMDid>
19250

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 16  1  0
 27 28  1  0
M  END
> <Synonyms>
hyaluronate

> <Source_Id>
HYALURONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hyaluronate

> <Canonical_Smiles>
COC1OC(C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(O)C1O)C(=O)O

> <MMDid>
19251

> <Molecular_Formula>
C15H25NO12

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.137679

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 13  1  0
M  END
> <Synonyms>
hydroquinone-O-beta-D-glucopyranoside
arbutin

> <Source_Id>
HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE
CPD-1141

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
hydroquinone-O-beta-D-glucopyranoside

> <Canonical_Smiles>
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O

> <MMDid>
19252

> <Molecular_Formula>
C12H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.089605

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  2   1  -1   5  -1
M  END
> <Synonyms>
hydrosulfite

> <Source_Id>
HYDROSULFITE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydrosulfite

> <Canonical_Smiles>
[O-]S(=O)S(=O)[O-]

> <MMDid>
19253

> <Molecular_Formula>
O4S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
127.922704

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11  3  1  0
M  END
> <Synonyms>
5-D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one

> <Source_Id>
HYDROXYMETHYL-ETCETERA-DIHYDROXYCYCLOHEX

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one

> <Canonical_Smiles>
OCC1CC=C(O)C(=O)C1O

> <MMDid>
19254

> <Molecular_Formula>
C7H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.05791

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate

> <Source_Id>
HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate

> <Canonical_Smiles>
CCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O

> <MMDid>
19255

> <Molecular_Formula>
C16H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.183505

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  7  1  0
M  END
> <Synonyms>
imidazole-pyruvate

> <Source_Id>
IMIDAZOLE-PYRUVATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
imidazole-pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1c[nH]cn1

> <MMDid>
19256

> <Molecular_Formula>
C6H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.037843

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 10  1  0
M  END
> <Synonyms>
indole-3-acetyl-ala

> <Source_Id>
INDOLE-3-ACETYL-ALA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-ala

> <Canonical_Smiles>
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
19257

> <Molecular_Formula>
C13H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.100443

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 13  2  3
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 14  1  0
M  END
> <Synonyms>
indole-3-acetyl-asp

> <Source_Id>
INDOLE-3-ACETYL-ASP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-asp

> <Canonical_Smiles>
OC(=O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
19258

> <Molecular_Formula>
C14H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.090273

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 16  1  0
 24 19  1  0
M  END
> <Synonyms>
indole-3-acetyl-beta-4-D-glucose

> <Source_Id>
INDOLE-3-ACETYL-BETA-4-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-beta-4-D-glucose

> <Canonical_Smiles>
OCC1OC(O)C(O)C(O)C1OC(=O)Cc2c[nH]c3ccccc23

> <MMDid>
19259

> <Molecular_Formula>
C16H19NO7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.116154

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  2  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 16  2  3
 18 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 17  1  0
M  END
> <Synonyms>
indole-3-acetyl-beta-6-D-glucose

> <Source_Id>
INDOLE-3-ACETYL-BETA-6-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-beta-6-D-glucose

> <Canonical_Smiles>
OC1OC(COC(=O)Cc2c[nH]c3ccccc23)C(O)C(O)C1O

> <MMDid>
19260

> <Molecular_Formula>
C16H19NO7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.116154

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 14  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <Synonyms>
indole-3-acetyl-gln

> <Source_Id>
INDOLE-3-ACETYL-GLN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-gln

> <Canonical_Smiles>
NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
19261

> <Molecular_Formula>
C15H17N3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.121907

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 13  1  0
M  END
> <Synonyms>
indole-3-acetyl-leu

> <Source_Id>
INDOLE-3-ACETYL-LEU

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-leu

> <Canonical_Smiles>
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
19262

> <Molecular_Formula>
C16H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.147393

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
M  END
> <Synonyms>
indole-3-glycol

> <Source_Id>
INDOLE-3-GLYCOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-glycol

> <Canonical_Smiles>
OCC(O)c1c[nH]c2ccccc12

> <MMDid>
19263

> <Molecular_Formula>
C10H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.078979

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  8  1  0
M  END
> <Synonyms>
indole-3-glycolate

> <Source_Id>
INDOLE-3-GLYCOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-glycolate

> <Canonical_Smiles>
OC(C(=O)O)c1c[nH]c2ccccc12

> <MMDid>
19264

> <Molecular_Formula>
C10H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.058244

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  8  1  0
M  END
> <Synonyms>
indole-3-glyoxylate

> <Source_Id>
INDOLE-3-GLYOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-glyoxylate

> <Canonical_Smiles>
OC(=O)C(=O)c1c[nH]c2ccccc12

> <MMDid>
19265

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
M  END
> <Synonyms>
indole-3-ketol

> <Source_Id>
INDOLE-3-KETOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-ketol

> <Canonical_Smiles>
OCC(=O)c1c[nH]c2ccccc12

> <MMDid>
19266

> <Molecular_Formula>
C10H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.063329

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Synonyms>
inulobiose

> <Source_Id>
INULOBIOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
inulobiose

> <Canonical_Smiles>
OCC1OC(O)(COC2(CO)OC(CO)C(O)C2O)C(O)C1O

> <MMDid>
19267

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
M  END
> <Synonyms>
iodoacetamide

> <Source_Id>
IODOACETAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
iodoacetamide

> <Canonical_Smiles>
NC(=O)CI

> <MMDid>
19268

> <Molecular_Formula>
C2H4INO

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.933757

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
M  CHG  1   4  -1
M  END
> <Synonyms>
iodoacetate

> <Source_Id>
IODOACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
iodoacetate

> <Canonical_Smiles>
[O-]C(=O)CI

> <MMDid>
19269

> <Molecular_Formula>
C2H2IO2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
184.909399

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
  1  2  1  0
  2  3  1  0
M  END
> <Synonyms>
iodoethane

> <Source_Id>
IODOETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
iodoethane

> <Canonical_Smiles>
CCI

> <MMDid>
19270

> <Molecular_Formula>
C2H5I

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.943593

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <Synonyms>
isobutyramide

> <Source_Id>
ISOBUTYRAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isobutyramide

> <Canonical_Smiles>
CC(C)C(=O)N

> <MMDid>
19271

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  2  3
 36 30  1  0
M  END
> <Synonyms>
isonocardicin A
nocardicin A

> <Source_Id>
ISONOCARDICIN-A
NOCARDICIN-A

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
isonocardicin A

> <Canonical_Smiles>
NC(CCOc1ccc(cc1)C(=NO)C(=O)NC2CN(C(C(=O)O)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
19272

> <Molecular_Formula>
C23H24N4O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.154331

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 16  1  0
 15 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 13  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  1  0
 31 12  2  3
M  END
> <Synonyms>
isoorientin

> <Source_Id>
ISOORIENTIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoorientin

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4

> <MMDid>
19273

> <Molecular_Formula>
C21H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.100565

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2   6  -1  21   1
M  END
> <Synonyms>
isopenicillin N
penicillin N

> <Source_Id>
ISOPENICILLIN-N
PENICILLIN-N

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
isopenicillin N

> <Canonical_Smiles>
CC1(C)SC2C(NC(=O)CCCC([N+])C(=O)O)C(=O)N2C1C(=O)[O-]

> <MMDid>
19274

> <Molecular_Formula>
C14H18N3O6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.091633

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  2  1  0
  1 11  1  0
M  END
> <Synonyms>
isoquinolin-12H-one

> <Source_Id>
ISOQUINOLIN-12H-ONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoquinolin-12H-one

> <Canonical_Smiles>
Oc1nccc2ccccc12

> <MMDid>
19275

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 16  1  0
 24 25  2  0
 22 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  2  3
 34 26  1  0
M  END
> <Synonyms>
isoscoparine

> <Source_Id>
ISOSCOPARIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isoscoparine

> <Canonical_Smiles>
COc1cc(ccc1O)C2=CC(=O)c3c(O)c(OC4OC(CO)C(O)C(O)C4O)c(O)cc3O2

> <MMDid>
19276

> <Molecular_Formula>
C22H22O12

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.11113

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 15  1  0
 23 24  2  0
 21 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 25  1  0
M  END
> <Synonyms>
isovitexin

> <Source_Id>
ISOVITEXIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isovitexin

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)cc4

> <MMDid>
19277

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 13  1  0
 21 22  1  0
 14 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 23  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 26  1  0
 34 35  2  0
 32 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <Synonyms>
isovitexin 2''-O-beta-D-glucoside

> <Source_Id>
ISOVITEXIN-2-O-B-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isovitexin 2''-O-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2c3c(O)cc4OC(=CC(=O)c4c3O)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
19278

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  1
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
M  CHG  2   1  -1   2   1
M  END
> <Synonyms>
KCl

> <Source_Id>
KCL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
KCl

> <Canonical_Smiles>
[K+][Cl-]

> <MMDid>
19279

> <Molecular_Formula>
ClK

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.93255961

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
3-deoxy-D-manno-octulosonate 8-P

> <Source_Id>
KDO-8P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-deoxy-D-manno-octulosonate 8-P

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(O)CC(=O)C(=O)O

> <MMDid>
19280

> <Molecular_Formula>
C8H15O11P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.035202

$$$$

  SciTegic01210910592D

125128  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 18  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 26 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 50 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 68 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 88 90  1  0
 88 91  2  0
 86 92  1  0
 92 93  1  0
 93 49  1  0
 92 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 99101  1  0
101102  1  0
102 96  1  0
101103  1  0
103104  1  0
103105  1  0
105106  1  0
 98107  1  0
107108  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
111113  1  0
113114  1  0
110115  1  0
115116  1  0
115117  1  0
117118  1  0
117119  1  0
119108  1  0
108120  1  0
120121  1  0
120122  2  0
 96123  1  0
123124  1  0
123125  2  0
M  END
> <Synonyms>
KDO2-lipid IVA

> <Source_Id>
KDO2-LIPID-IVA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
KDO2-lipid IVA

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(=O)O)C(O)C(O3)C(O)CO)C(=O)O)C(OP(=O)(O)O)C1OC(=O)CC(O)CCCCCCCCCC
C

> <MMDid>
19281

> <Molecular_Formula>
C84H154N2O37P2

> <H_Count>
154

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
2

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1844.970577

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
M  END
> <Synonyms>
L-2-amino-hexano-6-lactam
D-2-amino-hexano-6-lactam

> <Source_Id>
L-2-AMINO-HEXANO-6-LACTAM
D-2-AMINO-HEXANO-6-LACTAM

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-2-amino-hexano-6-lactam

> <Canonical_Smiles>
NC1CCCCNC1=O

> <MMDid>
19282

> <Molecular_Formula>
C6H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.094963

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Synonyms>
L-2-aminohexanoate
Norleucine

> <Source_Id>
L-2-AMINOHEXANOATE
DB04419

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-2-aminohexanoate

> <Canonical_Smiles>
CCCCC(N)C(=O)O

> <MMDid>
19283

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
L-2-hydroxyphytanate

> <Source_Id>
L-2-HYDROXYPHYTANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-hydroxyphytanate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)O

> <MMDid>
19284

> <Molecular_Formula>
C20H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.297745

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
L-Ala-gamma-D-Glu

> <Source_Id>
L-ALA-GAMMA-D-GLU

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Ala-gamma-D-Glu

> <Canonical_Smiles>
CC(N)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
19285

> <Molecular_Formula>
C8H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.090273

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Synonyms>
L-Ala-gamma-D-Glu-Dap

> <Source_Id>
L-ALA-GAMMA-D-GLU-DAP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Ala-gamma-D-Glu-Dap

> <Canonical_Smiles>
CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCC(N)C(=O)O)C(=O)O

> <MMDid>
19286

> <Molecular_Formula>
C15H26N4O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.175066

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Synonyms>
L-allo-threonine
allothreonine
D-threonine
L-threonine
D-Threonine

> <Source_Id>
L-ALLO-THREONINE
ALLO-THR
D-THREONINE
THR
DB03700

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-allo-threonine

> <Canonical_Smiles>
CC(O)C(N)C(=O)O

> <MMDid>
19287

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
L-alpha-amino-epsilon-keto-pimelate

> <Source_Id>
L-ALPHA-AMINO-EPSILON-KETO-PIMELATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-alpha-amino-epsilon-keto-pimelate

> <Canonical_Smiles>
NC(CCCC(=O)C(=O)O)C(=O)O

> <MMDid>
19288

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
L-canaline
Canaline

> <Source_Id>
L-CANALINE
DB02821

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-canaline

> <Canonical_Smiles>
NOCCC(N)C(=O)O

> <MMDid>
19289

> <Molecular_Formula>
C4H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.069143

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
L-N2-(2-carboxyethyl)arginine
N2-(Carboxyethyl)-L-Arginine

> <Source_Id>
L-N2-2-CARBOXYETHYLARGININE
DB04189

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-N2-(2-carboxyethyl)arginine

> <Canonical_Smiles>
NC(=N)NCCCC(NCCC(=O)O)C(=O)O

> <MMDid>
19290

> <Molecular_Formula>
C9H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.132806

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  CHG  2   2   1   9  -1
M  END
> <Synonyms>
L-octanoylcarnitine

> <Source_Id>
L-OCTANOYLCARNITINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-octanoylcarnitine

> <Canonical_Smiles>
CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
19291

> <Molecular_Formula>
C15H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.209659

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  2  0
M  END
> <Synonyms>
L-rhamno-1,4-lactone
L-rhamnono-1,4-lactone

> <Source_Id>
L-RHAMNO-14-LACTONE
L-RHAMNONO-14-LACTONE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-rhamno-1,4-lactone

> <Canonical_Smiles>
CC(O)C1OC(=O)C(O)C1O

> <MMDid>
19292

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
M  END
> <Synonyms>
L-rhamnofuranose

> <Source_Id>
L-RHAMNOFURANOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-rhamnofuranose

> <Canonical_Smiles>
CC(O)C1OC(O)C(O)C1O

> <MMDid>
19293

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
L-tagatose-6-phosphate
fructose-6-phosphate
tagatose-6-phosphate
Fructose-6-Phosphate

> <Source_Id>
L-TAGATOSE-6-PHOSPHATE
FRUCTOSE-6P
TAGATOSE-6-PHOSPHATE
DB04493

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-tagatose-6-phosphate

> <Canonical_Smiles>
OCC1(O)OC(COP(=O)(O)O)C(O)C1O

> <MMDid>
19294

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  2  0
M  END
> <Synonyms>
L-tyrosine methyl ester 4-sulfate

> <Source_Id>
L-TYROSINE-METHYL-ESTER-4-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-tyrosine methyl ester 4-sulfate

> <Canonical_Smiles>
COC(=O)C(N)Cc1ccc(OS(=O)(=O)O)cc1

> <MMDid>
19295

> <Molecular_Formula>
C10H13NO6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.04636

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  2  0
M  END
> <Synonyms>
L-xylono-1,4-lactone
D-xylono-1,4-lactone

> <Source_Id>
L-XYLONO-14-LACTONE
D-XYLONO-14-LACTONE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-xylono-1,4-lactone

> <Canonical_Smiles>
OCC1OC(=O)C(O)C1O

> <MMDid>
19296

> <Molecular_Formula>
C5H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.037175

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
  9 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Synonyms>
leukotriene-C4

> <Source_Id>
LEUKOTRIENE-C4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
leukotriene-C4

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)CCCC(=O)O

> <MMDid>
19297

> <Molecular_Formula>
C30H47N3O9S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.303303

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
M  END
> <Synonyms>
licodione

> <Source_Id>
LICODIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
licodione

> <Canonical_Smiles>
OC(=CC(=O)c1ccc(O)cc1O)c2ccc(O)cc2

> <MMDid>
19298

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 34 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 11  5  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17  4  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 19  1  0
 26 28  1  0
 28 29  1  0
 29 13  1  0
 25 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 30  1  0
M  END
> <Synonyms>
limonoate D-ring-lactone

> <Source_Id>
LIMONIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
limonoate D-ring-lactone

> <Canonical_Smiles>
CC1(C)OC2CC(=O)OCC23C4CCC5(C)C(OC(=O)C6OC56C4(C)C(=O)CC13)c7cocc7

> <MMDid>
19299

> <Molecular_Formula>
C26H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.19407

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 12  1  0
  9 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33  2  1  0
 31 21  1  0
 21 35  1  0
 35 36  1  0
 20  2  1  0
M  END
> <Synonyms>
limonoate

> <Source_Id>
LIMONOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
limonoate

> <Canonical_Smiles>
CC1(C)OC(CC(=O)O)C2(CO)C1CC(=O)C3(C)C2CCC(C)(C(O)c4cocc4)C35OC5C(=O)O

> <MMDid>
19300

> <Molecular_Formula>
C26H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.2152

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Synonyms>
linamarin

> <Source_Id>
LINAMARIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
linamarin

> <Canonical_Smiles>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C#N

> <MMDid>
19301

> <Molecular_Formula>
C10H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.105589

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
loganate

> <Source_Id>
LOGANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
loganate

> <Canonical_Smiles>
CC1C(O)CC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O

> <MMDid>
19302

> <Molecular_Formula>
C16H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.13695

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
loganin

> <Source_Id>
LOGANIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
loganin

> <Canonical_Smiles>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(C)C(O)CC13

> <MMDid>
19303

> <Molecular_Formula>
C17H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1526

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
lombricine

> <Source_Id>
LOMBRICINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lombricine

> <Canonical_Smiles>
NC(COP(=O)(O)OCCNC(=N)N)C(=O)O

> <MMDid>
19304

> <Molecular_Formula>
C6H15N4O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.072923

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  4 12  2  3
 12 13  1  0
 13  1  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
  3 21  2  3
 21 22  1  0
 22 23  2  3
 23  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  2  0
 22 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  2  3
 36 30  1  0
M  END
> <Synonyms>
luciferyl sulfate

> <Source_Id>
LUCIFERYL-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
luciferyl sulfate

> <Canonical_Smiles>
Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(cn3c2OS(=O)(=O)O)c5ccc(O)cc5)cc1

> <MMDid>
19305

> <Molecular_Formula>
C26H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
503.115108

$$$$

  SciTegic01210910592D

 45 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 26  1  0
 36 30  1  0
 34 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  3
 45 38  1  0
M  END
> <Synonyms>
luteolin 7-O-beta-D-diglucuronide

> <Source_Id>
LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
luteolin 7-O-beta-D-diglucuronide

> <Canonical_Smiles>
OC1C(O)C(OC2C(O)C(O)C(OC2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)C(=O)O)OC(C1O)C(=O)O

> <MMDid>
19306

> <Molecular_Formula>
C27H26O18

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.11192

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  4  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 14  1  0
 24 18  1  0
 22 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 26  1  0
M  END
> <Synonyms>
luteolin 7-O-beta-D-glucuronide

> <Source_Id>
LUTEOLIN-7-O-BETA-D-GLUCURONIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
luteolin 7-O-beta-D-glucuronide

> <Canonical_Smiles>
OC1C(O)C(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)OC(C1O)C(=O)O

> <MMDid>
19307

> <Molecular_Formula>
C21H18O12

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.07983

$$$$

  SciTegic01210910592D

 57 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 26  1  0
 36 30  1  0
 34 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 43 44  2  3
 44 38  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 48 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 46  1  0
M  END
> <Synonyms>
luteolin 7-O-[beta-D-glucuronosyl-(1,2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide

> <Source_Id>
LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
luteolin 7-O-[beta-D-glucuronosyl-(1,2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide

> <Canonical_Smiles>
OC1C(O)C(OC2C(O)C(O)C(OC2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(OC6OC(C(O)C(O)C6O)C(=O)O)c(O)c5)C(=O)O)OC(C1O)C(=O)O

> <MMDid>
19308

> <Molecular_Formula>
C33H34O24

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.14401

$$$$

  SciTegic01210910592D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 12  1  0
M  END
> <Synonyms>
m-topolin

> <Source_Id>
M-TOPOLIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
m-topolin

> <Canonical_Smiles>
Oc1cccc(CNc2ncnc3NCNc23)c1

> <MMDid>
19309

> <Molecular_Formula>
C12H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.11201

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16  7  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
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 46 48  1  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 42  1  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 54  1  0
 60 63  1  0
M  END
> <Synonyms>
macrocin

> <Source_Id>
MACROCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
macrocin

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(=CC1COC4CC(C)C(O)C(O)C4OC)C

> <MMDid>
19310

> <Molecular_Formula>
C46H77NO16

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.524239

$$$$

  SciTegic01210910592D

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 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 23  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 34  1  0
  1 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 46  1  0
 53 54  1  0
 54 55  1  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 57  1  0
M  END
> <Synonyms>
maltohexaose

> <Source_Id>
MALTOHEXAOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
maltohexaose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(O)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
19311

> <Molecular_Formula>
C36H62O31

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.327515

$$$$

  SciTegic01210910592D

 56 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 12  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 23  1  0
  1 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 35  1  0
 42 43  1  0
 43 44  1  0
 40 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 46  1  0
M  END
> <Synonyms>
maltopentaose

> <Source_Id>
MALTOPENTAOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
maltopentaose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(O)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
19312

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 19 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 24  1  0
 30 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 35  1  0
 42 44  1  0
 44 45  1  0
M  END
> <Synonyms>
1,3-alpha-D-mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose

> <Source_Id>
MANNOSYL-ETCETERA-D-MANNOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-alpha-D-mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose

> <Canonical_Smiles>
OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C1O

> <MMDid>
19313

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
M  CHG  1   6  -1
M  END
> <Synonyms>
methyl-acetylphosphonate

> <Source_Id>
METHYL-ACETYLPHOSPHONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl-acetylphosphonate

> <Canonical_Smiles>
COP(=O)([O-])C(=O)C

> <MMDid>
19314

> <Molecular_Formula>
C3H6O4P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
136.999823

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
M  END
> <Synonyms>
methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate

> <Source_Id>
METHYL-EPOXYTRIDECADIENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate

> <Canonical_Smiles>
CCC1(C)OC1CCC(=CCCC(=CC(=O)OC)C)C

> <MMDid>
19315

> <Molecular_Formula>
C17H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.203845

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  CHG  2   3  -1   4  -1
M  END
> <Synonyms>
methylarsonate

> <Source_Id>
METHYLARSONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylarsonate

> <Canonical_Smiles>
C[As](=O)([O-])[O-]

> <MMDid>
19316

> <Molecular_Formula>
CH3AsO3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
137.9287184

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  CHG  1   3  -1
M  END
> <Synonyms>
methylarsonite

> <Source_Id>
METHYLARSONITE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylarsonite

> <Canonical_Smiles>
C[As](O)[O-]

> <MMDid>
19317

> <Molecular_Formula>
CH4AsO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
122.9421774

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
M  END
> <Synonyms>
methylmethanethiosulfonate

> <Source_Id>
METHYLMETHANETHIOSULFONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylmethanethiosulfonate

> <Canonical_Smiles>
CSS(=O)(=O)C

> <MMDid>
19318

> <Molecular_Formula>
C2H6O2S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.980922

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  4  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 19 13  1  0
 19 21  1  0
 21 11  2  3
 21  6  1  0
M  END
> <Synonyms>
morphine

> <Source_Id>
MORPHINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
morphine

> <Canonical_Smiles>
CN1CCC23C4Oc5c(O)ccc(CC1C2C=CC4O)c35

> <MMDid>
19319

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20  1  1  0
 19 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 43  1  0
 51 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 54  1  0
 63 64  1  0
M  END
> <Synonyms>
mycothione

> <Source_Id>
MYCOTHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mycothione

> <Canonical_Smiles>
CC(=O)NC(CSSCC(NC(=O)C)C(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O)C(=O)NC3C(O)C(O)C(CO)OC3OC4C(O)C(O)C(O)C(O)C4O

> <MMDid>
19320

> <Molecular_Formula>
C34H58N4O24S2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.288248

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  3
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2   6  -1  21   1
M  END
> <Synonyms>
N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine

> <Source_Id>
N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine

> <Canonical_Smiles>
CC(C)C(NC(=O)C(NC(=O)CCCC([N+])C(=O)O)[CH]S)C(=O)[O-]

> <MMDid>
19321

> <Molecular_Formula>
C14H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.115108

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
M  END
> <Synonyms>
N2-acetyl-alpha-aminoadipate semialdehyde

> <Source_Id>
N-ACETYL-AAA-SEMIALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-acetyl-alpha-aminoadipate semialdehyde

> <Canonical_Smiles>
CC(=O)NC(CCCC=O)C(=O)O

> <MMDid>
19322

> <Molecular_Formula>
C8H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.084459

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
M  END
> <Synonyms>
N-acetyl-beta-glucosaminylamine

> <Source_Id>
N-ACETYL-BETA-GLUCOSAMINYLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl-beta-glucosaminylamine

> <Canonical_Smiles>
CC(=O)NC1C(N)OC(CO)C(O)C1O

> <MMDid>
19323

> <Molecular_Formula>
C8H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.105923

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Synonyms>
N-acetyl-D-galactosamine-6-phosphate
N-acetyl-D-glucosamine-6-phosphate
N-acetyl-D-mannosamine-6-phosphate
16g

> <Source_Id>
N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE
N-ACETYL-D-GLUCOSAMINE-6-P
N-ACETYL-D-MANNOSAMINE-6P
DB03951

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
N-acetyl-D-galactosamine-6-phosphate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(COP(=O)(O)O)C(O)C1O

> <MMDid>
19324

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
M  END
> <Synonyms>
N-acetyl-D-tryptophan

> <Source_Id>
N-ACETYL-D-TRYPTOPHAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl-D-tryptophan

> <Canonical_Smiles>
CC(=O)NC(CC(=C)c1ccccc1N)C(=O)O

> <MMDid>
19325

> <Molecular_Formula>
C13H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.116093

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
L-2-acetamido-6-oxoheptanedioate

> <Source_Id>
N-ACETYL-L-2-AMINO-6-OXO-PIMELATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2-acetamido-6-oxoheptanedioate

> <Canonical_Smiles>
CC(=O)NC(CCCC(=O)C(=O)O)C(=O)O

> <MMDid>
19326

> <Molecular_Formula>
C9H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.074289

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
N-acetyl-L-2,4-diaminobutanoate

> <Source_Id>
N-ACETYL-L-24-DIAMINOBUTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl-L-2,4-diaminobutanoate

> <Canonical_Smiles>
CC(=O)NCCC(N)C(=O)O

> <MMDid>
19327

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
M  END
> <Synonyms>
N-benzoyl-D-arginine

> <Source_Id>
N-BENZOYL-D-ARGININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-benzoyl-D-arginine

> <Canonical_Smiles>
NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)O

> <MMDid>
19328

> <Molecular_Formula>
C13H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.137891

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  2  0
 15 19  1  0
 19 20  2  3
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
M  END
> <Synonyms>
N-benzoyl-D-arginine-4-nitroanilide

> <Source_Id>
N-BENZOYL-D-ARGININE-4-NITROANILIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-benzoyl-D-arginine-4-nitroanilide

> <Canonical_Smiles>
NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)Nc2ccc(cc2)N(=O)=O

> <MMDid>
19329

> <Molecular_Formula>
C19H22N6O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.170254

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
M  END
> <Synonyms>
N-carbamoyl-D-phenylglycine

> <Source_Id>
N-CARBAMOYL-D-PHENYLGLYCINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-carbamoyl-D-phenylglycine

> <Canonical_Smiles>
NC(=O)N(CC(=O)O)c1ccccc1

> <MMDid>
19330

> <Molecular_Formula>
C9H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.069143

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
M  END
> <Synonyms>
N-carbamoyl-p-hydroxy-D-phenylglycine

> <Source_Id>
N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-carbamoyl-p-hydroxy-D-phenylglycine

> <Canonical_Smiles>
NC(=O)N(CC(=O)O)c1ccc(O)cc1

> <MMDid>
19331

> <Molecular_Formula>
C9H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.064058

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
N-carbamoylglycine

> <Source_Id>
N-CARBAMOYLGLYCINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-carbamoylglycine

> <Canonical_Smiles>
NC(=O)NCC(=O)O

> <MMDid>
19332

> <Molecular_Formula>
C3H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.037843

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  2  0
  1  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <Synonyms>
N-(E,E)-piperoyl-piperidine

> <Source_Id>
N-EE-PIPEROYL-PIPERIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(E,E)-piperoyl-piperidine

> <Canonical_Smiles>
O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3

> <MMDid>
19333

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 10  1  0
M  END
> <Synonyms>
N-feruloylglycine

> <Source_Id>
N-FERULOYLGLYCINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-feruloylglycine

> <Canonical_Smiles>
COc1cc(C=CC(=O)NCC(=O)O)ccc1O

> <MMDid>
19334

> <Molecular_Formula>
C12H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.079374

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
M  END
> <Synonyms>
N-hydroxyl-tryptamine

> <Source_Id>
N-HYDROXYL-TRYPTAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-hydroxyl-tryptamine

> <Canonical_Smiles>
ONCCc1c[nH]c2ccccc12

> <MMDid>
19335

> <Molecular_Formula>
C10H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.094963

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
N-methyl-N-carbamoyl-D-alanine

> <Source_Id>
N-METHYL-N-CARBAMOYL-D-ALANINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methyl-N-carbamoyl-D-alanine

> <Canonical_Smiles>
CC(N(C)C(=O)N)C(=O)O

> <MMDid>
19336

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 19  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
N-methylanthraniloyl-CoA

> <Source_Id>
N-METHYLANTHRANILOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methylanthraniloyl-CoA

> <Canonical_Smiles>
CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
19337

> <Molecular_Formula>
C29H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.167979

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
N-phospholombricine

> <Source_Id>
N-PHOSPHOLOMBRICINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-phospholombricine

> <Canonical_Smiles>
NC(COP(=O)(O)OCCNC(=N)NP(=O)(O)O)C(=O)O

> <MMDid>
19338

> <Molecular_Formula>
C6H16N4O9P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.039255

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
N-prenylagmatine

> <Source_Id>
N-PRENYLAGMATINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-prenylagmatine

> <Canonical_Smiles>
CC(=CCNC(=N)NCCCCN)C

> <MMDid>
19339

> <Molecular_Formula>
C10H22N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.184446

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
N2-acetyl-alpha-aminoadipate

> <Source_Id>
N2-ACETYL-ALPHA-AMIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-acetyl-alpha-aminoadipate

> <Canonical_Smiles>
CC(=O)NC(CCCC(=O)O)C(=O)O

> <MMDid>
19340

> <Molecular_Formula>
C8H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.079374

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 24  1  0
M  END
> <Synonyms>
N2'-acetylgentamicin C1A

> <Source_Id>
N2-ACETYLGENTAMICIN-C1A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2'-acetylgentamicin C1A

> <Canonical_Smiles>
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3NC(=O)C)C2O)OCC1(C)O

> <MMDid>
19341

> <Molecular_Formula>
C21H41N5O8

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.295515

$$$$

  SciTegic01210910592D

108115  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 10  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 34  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 53  1  0
 59 61  1  0
 61 62  1  0
 54 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 65 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 75 64  1  0
 74 76  1  0
 76 77  1  0
 50 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 48  1  0
 81 82  1  0
 80 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 88 90  1  0
 90 91  1  0
 91 84  1  0
 90 92  1  0
 92 93  1  0
 85 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 98100  1  0
 96101  1  0
101102  1  0
101103  1  0
103104  1  0
103105  1  0
105106  1  0
106 95  1  0
105107  1  0
107108  1  0
M  END
> <Synonyms>
N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1
,3)]-N-acetyl-beta-D-glucosaminyl}asparagine

> <Source_Id>
N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N(4)-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1
,3)]-N-acetyl-beta-D-glucosaminyl}asparagine

> <Canonical_Smiles>
CC1OC(OC2C(NC(=O)C)C(NC(=O)CC(N)C(=O)O)OC(CO)C2OC3OC(CO)C(OC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6NC(=O)C)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8NC(=O)C)C4O)C(O)C3NC(=O)C)C(O)C(O)C1O

> <MMDid>
19342

> <Molecular_Formula>
C60H100N6O42

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
6

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1576.587374

$$$$

  SciTegic01210910592D

108115  0  0  0  0            999 V2000
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  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
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 28 30  1  0
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 32 23  1  0
 18 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 35 40  1  0
 40 41  1  0
 40 42  1  0
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 48 49  1  0
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 50 51  1  0
 51 52  1  0
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 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 53  1  0
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 61 62  1  0
 54 63  1  0
 63 64  1  0
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 70 72  1  0
 72 73  1  0
 72 74  1  0
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 75 64  1  0
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 76 77  1  0
 50 78  1  0
 78 79  1  0
 78 80  1  0
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 80 83  1  0
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 90 92  1  0
 92 93  1  0
 85 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 98100  1  0
 96101  1  0
101102  1  0
101103  1  0
103104  1  0
103105  1  0
105106  1  0
106 95  1  0
105107  1  0
107108  1  0
M  END
> <Synonyms>
N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6
)]-N-acetyl-beta-D-glucosaminyl}asparagine

> <Source_Id>
N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-[alpha-L-fucosyl-(1,6
)]-N-acetyl-beta-D-glucosaminyl}asparagine

> <Canonical_Smiles>
CC1OC(OCC2OC(NC(=O)CC(N)C(=O)O)C(NC(=O)C)C(O)C2OC3OC(CO)C(OC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6NC(=O)C)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8NC(=O)C)C4O)C(O)C3NC(=O)C)C(O)C(O)C1O

> <MMDid>
19343

> <Molecular_Formula>
C60H100N6O42

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
6

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1576.587374

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
N5-methyl-L-glutamine
N5-Methylglutamine

> <Source_Id>
N5-METHYLGLUTAMINE
DB03473

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N5-methyl-L-glutamine

> <Canonical_Smiles>
CNC(=O)CCC(N)C(=O)O

> <MMDid>
19344

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  6  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 16  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Synonyms>
N6'-acetylkanamycin-B

> <Source_Id>
N6-ACETYLKANAMYCIN-B

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6'-acetylkanamycin-B

> <Canonical_Smiles>
CC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O

> <MMDid>
19345

> <Molecular_Formula>
C20H39N5O11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.26461

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
M  END
> <Synonyms>
sodium sulfide

> <Source_Id>
NA2S

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sodium sulfide

> <Canonical_Smiles>
[Na]S[Na]

> <MMDid>
19346

> <Molecular_Formula>
Na2S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.951611

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  1
  1  2  1  0
M  CHG  2   1   1   2  -1
M  END
> <Synonyms>
NaCl

> <Source_Id>
NACL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NaCl

> <Canonical_Smiles>
[Na+][Cl-]

> <MMDid>
19347

> <Molecular_Formula>
ClNa

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
57.95862271

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
nalpha-nalpha-dimethyl-L-histidine

> <Source_Id>
NALPHANALPHA-DIMETHYL-L-HISTIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nalpha-nalpha-dimethyl-L-histidine

> <Canonical_Smiles>
CN(C)C(Cc1cnc[nH]1)C(=O)O

> <MMDid>
19348

> <Molecular_Formula>
C8H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.100777

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  1   8   1
M  END
> <Synonyms>
n(alpha),n(alpha),n(alpha)-trimethyl-L-histidine

> <Source_Id>
NALPHANALPHANALPHA-TRIMETHYL-L-H

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
n(alpha),n(alpha),n(alpha)-trimethyl-L-histidine

> <Canonical_Smiles>
C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O

> <MMDid>
19349

> <Molecular_Formula>
C9H16N3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
198.124801

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  3
  8  9  1  0
  9 10  2  3
 10  2  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  1  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
nicotinate nucleotide

> <Source_Id>
NICOTINATE_NUCLEOTIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nicotinate nucleotide

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)[n+]2cccc(c2)C(=O)O

> <MMDid>
19350

> <Molecular_Formula>
C11H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
336.048995

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 13  1  0
M  END
> <Synonyms>
nigerose
3-beta-D-glucosyl-D-glucose

> <Source_Id>
NIGEROSE
3-BETA-D-GLUCOSYLGLUCOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
nigerose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O

> <MMDid>
19351

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  2  3
  9 10  1  0
 10 11  2  3
 11  1  1  0
M  END
> <Synonyms>
nitrapyrin

> <Source_Id>
NITRAPYRIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitrapyrin

> <Canonical_Smiles>
Clc1cccc(n1)C(Cl)(Cl)Cl

> <MMDid>
19352

> <Molecular_Formula>
C6H3Cl4N

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.90195984

$$$$

  SciTegic01210910592D

117118  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  3
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  3
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 86 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 91 96  1  0
 96 97  1  0
 96 98  1  0
 98 99  1  0
 99100  1  0
100 90  1  0
 99101  1  0
101102  1  0
 98103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
107109  2  0
105110  1  0
110111  1  0
110112  1  0
112113  1  0
112114  1  0
114115  1  0
115104  1  0
114116  1  0
116117  1  0
M  END
> <Synonyms>
(N-acetylglucosaminyl)2-diphosphodolichol

> <Source_Id>
NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(N-acetylglucosaminyl)2-diphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
19353

> <Molecular_Formula>
C96H160N2O17P2

> <H_Count>
160

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
96

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1675.119227

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
nn-dimethylaniline-n-oxide
N,N-Dimethylaniline N-oxide

> <Source_Id>
NN-DIMETHYLANILINE-N-OXIDE
C01183

> <Source>
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
nn-dimethylaniline-n-oxide

> <Canonical_Smiles>
CN(=O)(C)c1ccccc1

> <MMDid>
19354

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18  1  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 23  1  0
M  END
> <Synonyms>
nocardicin E

> <Source_Id>
NOCARDICIN-E

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nocardicin E

> <Canonical_Smiles>
ON=C(C(=O)NC1CN(C(C(=O)O)c2ccc(O)cc2)C1=O)c3ccc(O)cc3

> <MMDid>
19355

> <Molecular_Formula>
C19H17N3O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.106652

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  1  1  0
  4  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 12  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
M  CHG  2  16   1  23   1
M  END
> <Synonyms>
O-1,4-alpha-L-dihydrostreptosyl-streptidine 6-phosphate

> <Source_Id>
O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-1,4-alpha-L-dihydrostreptosyl-streptidine 6-phosphate

> <Canonical_Smiles>
CC1OC(OC2C(O)C(OP(=O)(O)O)C(NC(=[N+])N)C(O)C2NC(=[N+])N)C(O)C1(O)CO

> <MMDid>
19356

> <Molecular_Formula>
C14H27N6O11P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
486.148644

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
  4 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21  3  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  2  3
 31 32  1  0
 32 33  2  3
 33 23  1  0
M  END
> <Synonyms>
O-demethylpuromycin

> <Source_Id>
O-DEMETHYLPUROMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-demethylpuromycin

> <Canonical_Smiles>
CN(C)c1ncnc2c1ncn2C3OC(CO)C(NC(=O)C(N)Cc4ccc(O)cc4)C3O

> <MMDid>
19357

> <Molecular_Formula>
C21H27N7O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.207368

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  2  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  3
 27 15  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
O-sinapoylglucarate

> <Source_Id>
O-SINAPOYLGLUCARATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-sinapoylglucarate

> <Canonical_Smiles>
COc1cc(C=CC(=O)O)cc(OC)c1OC(=O)C(O)C(O)C(O)C(O)C(=O)O

> <MMDid>
19358

> <Molecular_Formula>
C17H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.09548

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 11  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
 21 31  1  0
M  END
> <Synonyms>
obtusifoliol

> <Source_Id>
OBTUSIFOLIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
obtusifoliol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2(C)C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
19359

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
octadec-9-ene-1,18-dioic-acid

> <Source_Id>
OCTADEC-9-ENE-118-DIOIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadec-9-ene-1,18-dioic-acid

> <Canonical_Smiles>
OC(=O)CCCCCCCC=CCCCCCCCC(=O)O

> <MMDid>
19360

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 18  1  0
 25 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 43  1  0
 43 46  1  0
 46 47  1  0
 47 13  1  0
 47 48  1  0
M  END
> <Synonyms>
oleandomycin

> <Source_Id>
OLEANDOMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oleandomycin

> <Canonical_Smiles>
COC1CC(OC2C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)CC4(CO4)C(=O)C(C)C(O)C(C)C(C)OC(=O)C2C)OC(C)C1O

> <MMDid>
19361

> <Molecular_Formula>
C35H61NO12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.419379

$$$$

  SciTegic01210910592D

 52 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 22  1  0
 29 31  1  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 47  1  0
 47 50  1  0
 50 51  1  0
 51 17  1  0
 51 52  1  0
M  END
> <Synonyms>
oleandomycin 2'-O-phosphate

> <Source_Id>
OLEANDOMYCIN-2-O-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oleandomycin 2'-O-phosphate

> <Canonical_Smiles>
COC1CC(OC2C(C)C(OC3OC(C)CC(C3OP(=O)(O)O)N(C)C)C(C)CC4(CO4)C(=O)C(C)C(O)C(C)C(C)OC(=O)C2C)OC(C)C1O

> <MMDid>
19362

> <Molecular_Formula>
C35H62NO15P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.385711

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  1  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
M  END
> <Synonyms>
orotidine-5'-phosphate
Orotidine-5'-Monophosphate

> <Source_Id>
OROTIDINE-5-PHOSPHATE
DB02957

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
orotidine-5'-phosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2C(=O)NC(=O)C=C2C(=O)O

> <MMDid>
19363

> <Molecular_Formula>
C10H13N2O11P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.0257

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
4-oxohex-2-enedioate
2-maleylacetate

> <Source_Id>
OXOHEX-2-ENEDIOATE
CPD-294

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-oxohex-2-enedioate

> <Canonical_Smiles>
OC(=O)CC(=O)C=CC(=O)O

> <MMDid>
19364

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  4  1  0
M  END
> <Synonyms>
p-hydroxymercuribenzoate
4-(Hydroxymercury)Benzoic Acid

> <Source_Id>
P-HYDROXYMERCURIBENZOATE
DB01671

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
p-hydroxymercuribenzoate

> <Canonical_Smiles>
O[Hg]c1ccc(cc1)C(=O)O

> <MMDid>
19365

> <Molecular_Formula>
C7H6HgO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.99751

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  3
 13  5  1  0
M  CHG  2   9   1  11  -1
M  END
> <Synonyms>
p-nitrophenyl acetate

> <Source_Id>
P-NITROPHENYL-ACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-nitrophenyl acetate

> <Canonical_Smiles>
CC(=O)Oc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
19366

> <Molecular_Formula>
C8H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.037509

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  5  1  0
M  END
> <Synonyms>
p-menthane-3,8-diol

> <Source_Id>
PARA-MENTHANE-38-DIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-menthane-3,8-diol

> <Canonical_Smiles>
CC1CCC(C(O)C1)C(C)(C)O

> <MMDid>
19367

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
M  CHG  1   6  -1
M  END
> <Synonyms>
penicillin G

> <Source_Id>
PENICILLIN-G

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
penicillin G

> <Canonical_Smiles>
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-]

> <MMDid>
19368

> <Molecular_Formula>
C16H17N2O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.090355

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  END
> <Synonyms>
pentachloroethane

> <Source_Id>
PENTACHLOROETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pentachloroethane

> <Canonical_Smiles>
ClC(Cl)C(Cl)(Cl)Cl

> <MMDid>
19369

> <Molecular_Formula>
C2HCl5

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.85208855

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  1  1  0
  1 13  1  0
M  END
> <Synonyms>
myo-inosose-1

> <Source_Id>
PENTAHYDROXYCYCLOHEXANONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
myo-inosose-1

> <Canonical_Smiles>
COC1C(O)C(O)C(O)C(=O)C1O

> <MMDid>
19370

> <Molecular_Formula>
C7H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.06339

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 12  2  3
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 17  1  0
M  END
> <Synonyms>
phaseollidin-hydrate

> <Source_Id>
PHASEOLLIDIN-HYDRATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phaseollidin-hydrate

> <Canonical_Smiles>
CC(C)(O)CCc1c(O)ccc2C3COc4cc(O)ccc4C3Oc12

> <MMDid>
19371

> <Molecular_Formula>
C20H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.146725

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
phenylglyoxal

> <Source_Id>
PHENYLGLYOXAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylglyoxal

> <Canonical_Smiles>
O=CC(=O)c1ccccc1

> <MMDid>
19372

> <Molecular_Formula>
C8H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.03678

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
  1 13  2  0
M  END
> <Synonyms>
phenylhydantoin

> <Source_Id>
PHENYLHYDANTOIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylhydantoin

> <Canonical_Smiles>
O=C1NC(C(=O)N1)c2ccccc2

> <MMDid>
19373

> <Molecular_Formula>
C9H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.058578

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 16  8  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22  7  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
 29 31  1  0
 25 32  1  0
 32 33  1  0
 33 34  2  3
 34 19  1  0
 33 35  1  0
M  END
> <Synonyms>
phorbol 12,13-dibutanoate

> <Source_Id>
PHORBOL-1213-DIBUTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phorbol 12,13-dibutanoate

> <Canonical_Smiles>
CCCC(=O)OC1C(C)C2(O)C(C=C(C)CC3(O)C2C=C(C)C3=O)C4C(C)(C)C14OC(=O)CCC

> <MMDid>
19374

> <Molecular_Formula>
C28H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.277405

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
 13 15  1  0
 15 16  1  0
 16  4  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 12  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  2  3
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Synonyms>
Polyneuridine aldehyde

> <Source_Id>
POLYNEURIDINE-ALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Polyneuridine aldehyde

> <Canonical_Smiles>
COC(=O)C1(C=O)C2CC3C(=Nc4ccccc34)C5CC1C(=CC)CN25

> <MMDid>
19375

> <Molecular_Formula>
C21H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.163043

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  5  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 14  1  0
M  END
> <Synonyms>
pregna-4,9(11)-diene-3,20-dione

> <Source_Id>
PREGNA-4911-DIENE-320-DIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pregna-4,9(11)-diene-3,20-dione

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C

> <MMDid>
19376

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 10  1  0
M  END
> <Synonyms>
proclavaminate

> <Source_Id>
PROCLAVAMINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
proclavaminate

> <Canonical_Smiles>
NCCC(O)C(N1CCC1=O)C(=O)O

> <MMDid>
19377

> <Molecular_Formula>
C8H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.095358

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
> <Synonyms>
propionamide
Propionamide

> <Source_Id>
PROPIONAMIDE
DB04161

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
propionamide

> <Canonical_Smiles>
CCC(=O)N

> <MMDid>
19378

> <Molecular_Formula>
C3H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.052764

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  3  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 11  1  0
 18 20  1  0
 10 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
 27 28  1  0
 23 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 22  1  0
 33 34  2  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 31  1  0
 40 41  1  0
M  END
> <Synonyms>
protoaphin aglucone

> <Source_Id>
PROTOAPHIN-AGLUCONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
protoaphin aglucone

> <Canonical_Smiles>
CC1OC(C)C2=C(C1O)C(=O)c3c(C2=O)c(O)cc(O)c3c4c5C(O)C(C)OC(C)c5c(O)c6c(O)cc(O)cc46

> <MMDid>
19379

> <Molecular_Formula>
C30H28O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.163165

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  2  3
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10  3  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
M  END
> <Synonyms>
queuine

> <Source_Id>
QUEUINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
queuine

> <Canonical_Smiles>
NC1=NC(=O)C2=C(CNC3C=CC(O)C3O)C=NC2=N1

> <MMDid>
19380

> <Molecular_Formula>
C12H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.10184

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 15 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Synonyms>
Quinine

> <Source_Id>
QUININE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Quinine

> <Canonical_Smiles>
COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1

> <MMDid>
19381

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  END
> <Synonyms>
(R)-1-amino-2-propanol O-2-phosphate

> <Source_Id>
R-1-AMINOPROPAN-2-YL-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-1-amino-2-propanol O-2-phosphate

> <Canonical_Smiles>
CC(CN)OP(=O)(O)O

> <MMDid>
19382

> <Molecular_Formula>
C3H10NO4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.034746

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
R-2-hydroxystearate
(S)-2-hydroxystearate
LMFA01050054

> <Source_Id>
R-2-HYDROXYSTEARATE
S-2-HYDROXYSTEARATE
LMFA01050054

> <Source>
BioCyc
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
R-2-hydroxystearate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19383

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
M  END
> <Synonyms>
R-4'-phosphopantothenoyl-L-cysteine

> <Source_Id>
R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R-4'-phosphopantothenoyl-L-cysteine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)NC(CS)C(=O)O

> <MMDid>
19384

> <Molecular_Formula>
C12H23N2O9PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.086191

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  3
 15  5  1  0
  3 16  1  0
 16 17  2  3
 17 18  1  0
 18  1  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 16  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <Synonyms>
(R)-canadine
S-canadine
(S)-canadine

> <Source_Id>
R-CANADINE
S-TETRAHYDROBERBERINE
S-781314-TETRAHYDROPROTOBERBERINE

> <Source>
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R)-canadine

> <Canonical_Smiles>
COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <MMDid>
19385

> <Molecular_Formula>
C20H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.147059

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
  4 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  3
 22 13  1  0
M  END
> <Synonyms>
R-N-methylcoclaurine
S-N-methylcoclaurine

> <Source_Id>
R-N-METHYLCOCLAURINE
S-N-METHYLCOCLAURINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
R-N-methylcoclaurine

> <Canonical_Smiles>
COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O

> <MMDid>
19386

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
M  END
> <Synonyms>
(R)-phosphomalate
(S)-phosphomalate

> <Source_Id>
R-PHOSPHOMALATE
S-PHOSPHOMALATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(R)-phosphomalate

> <Canonical_Smiles>
OC(=O)CC(OP(=O)(O)O)C(=O)O

> <MMDid>
19387

> <Molecular_Formula>
C4H7O8P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.987857

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 11  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 22  1  0
M  END
> <Synonyms>
R-vicianin

> <Source_Id>
R-VICIANIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R-vicianin

> <Canonical_Smiles>
OC1COC(OCC2OC(OC(C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O

> <MMDid>
19388

> <Molecular_Formula>
C19H25NO10

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.147849

$$$$

  SciTegic01210910592D

 37 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 18  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 27  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 27 36  1  0
 36 37  1  0
 37 21  1  0
 37 17  1  0
M  END
> <Synonyms>
raucaffricine

> <Source_Id>
RAUCAFFRICINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
raucaffricine

> <Canonical_Smiles>
CC=C1C2CC3N(C4CC5(C(OC(=O)C)C24)C3=Nc6ccccc56)C1OC7OC(CO)C(O)C(O)C7O

> <MMDid>
19389

> <Molecular_Formula>
C27H32N2O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.215868

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
M  END
> <Synonyms>
ribose-1-arsenate

> <Source_Id>
RIBOSE-1-ARSENATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ribose-1-arsenate

> <Canonical_Smiles>
OCC1OC(O[As](=O)(O)O)C(O)C1O

> <MMDid>
19390

> <Molecular_Formula>
C5H11AsO8

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.9669914

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  8  1  0
 13 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  3
 47  6  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  3
 50  7  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  3
 53  9  1  0
 53 54  1  0
M  END
> <Synonyms>
rifamycin-B

> <Source_Id>
RIFAMYCIN-B

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rifamycin-B

> <Canonical_Smiles>
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)C)cc(OCC(=O)O)c4c3C2=O

> <MMDid>
19391

> <Molecular_Formula>
C39H49NO14

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.315309

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  5  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  8  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22  4  2  3
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  2  3
 53 54  1  0
 54  2  1  0
M  END
> <Synonyms>
rifamycin-O

> <Source_Id>
RIFAMYCIN-O

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rifamycin-O

> <Canonical_Smiles>
COC1C=COC2(C)Oc3c(C)c(O)c4C(=O)C(=CC5(OCC(=O)O5)c4c3C2=O)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)C

> <MMDid>
19392

> <Molecular_Formula>
C39H47NO14

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.299659

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
S-(2-aminoethyl)-L-cysteine

> <Source_Id>
S-2-AMINOETHYL-L-CYSTEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(2-aminoethyl)-L-cysteine

> <Canonical_Smiles>
NCCSCC(N)C(=O)O

> <MMDid>
19393

> <Molecular_Formula>
C5H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.061949

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 24 19  2  3
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
S-(5-hydroxy-2-furoyl)-CoA

> <Source_Id>
S-5-HYDROXY-2-FUROYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(5-hydroxy-2-furoyl)-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4oc(O)cc4

> <MMDid>
19394

> <Molecular_Formula>
C26H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.11561

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
S-acetylglutathione

> <Source_Id>
S-ACETYLGLUTATHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-acetylglutathione

> <Canonical_Smiles>
CC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
19395

> <Molecular_Formula>
C12H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.094373

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Synonyms>
S-acetyl phosphopantetheine

> <Source_Id>
S-ACETYLPHOSPHOPANTETHEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-acetyl phosphopantetheine

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O

> <MMDid>
19396

> <Molecular_Formula>
C13H25N2O8PS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.106926

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
S-carboxymethyl-D-cysteine
Carbocysteine (USAN)
 Carbocisteine (INN)
 Mucofan (TN)
Carboxymethylated Cysteine
Carboxymethylenecysteine

> <Source_Id>
S-CARBOXYMETHYL-D-CYSTEINE
D06393
DB02476
DB04339

> <Source>
BioCyc
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
S-carboxymethyl-D-cysteine

> <Canonical_Smiles>
NC(CSCC(=O)O)C(=O)O

> <MMDid>
19397

> <Molecular_Formula>
C5H9NO4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.02523

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  END
> <Synonyms>
S-cheilanthifoline

> <Source_Id>
S-CHEILANTHIFOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-cheilanthifoline

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(CC3c2cc1O)ccc5OCOc45

> <MMDid>
19398

> <Molecular_Formula>
C19H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.131409

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 13  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 24  1  0
 33 34  1  0
M  END
> <Synonyms>
S-hydroxymethylmycothiol

> <Source_Id>
S-HYDROXYMETHYLMYCOTHIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-hydroxymethylmycothiol

> <Canonical_Smiles>
CC(=O)NC(CSCO)C(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O

> <MMDid>
19399

> <Molecular_Formula>
C18H32N2O13S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.162514

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
S-lactoyl-glutathione

> <Source_Id>
S-LACTOYL-GLUTATHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-lactoyl-glutathione

> <Canonical_Smiles>
CC(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
19400

> <Molecular_Formula>
C13H21N3O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.104938

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
M  END
> <Synonyms>
S-methyl-1-thio-D-glycerate

> <Source_Id>
S-METHYL-1-THIO-D-GLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-methyl-1-thio-D-glycerate

> <Canonical_Smiles>
CSC(=O)C(O)CO

> <MMDid>
19401

> <Molecular_Formula>
C4H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.019416

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
M  END
> <Synonyms>
S-methyl-3-phospho-1-thio-D-glycerate

> <Source_Id>
S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-methyl-3-phospho-1-thio-D-glycerate

> <Canonical_Smiles>
CSC(=O)C(O)COP(=O)(O)O

> <MMDid>
19402

> <Molecular_Formula>
C4H9O6PS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.985748

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
S-methyl-L-cysteine
S-Methylcysteine

> <Source_Id>
S-METHYL-L-CYSTEINE
DB02216

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
S-methyl-L-cysteine

> <Canonical_Smiles>
CSCC(N)C(=O)O

> <MMDid>
19403

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
S-nitrosoglutathione

> <Source_Id>
S-NITROSOGLUTATHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-nitrosoglutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
19404

> <Molecular_Formula>
C10H16N4O7S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.073972

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
S-prenyl-L-cysteine

> <Source_Id>
S-PRENYL-L-CYSTEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-prenyl-L-cysteine

> <Canonical_Smiles>
CC(=CCSCC(N)C(=O)O)C

> <MMDid>
19405

> <Molecular_Formula>
C8H15NO2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.08235

$$$$

  SciTegic01210910592D

 24 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  END
> <Synonyms>
S-stylopine

> <Source_Id>
S-STYLOPINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-stylopine

> <Canonical_Smiles>
C1Oc2cc3CCN4Cc5c(CC4c3cc2O1)ccc6OCOc56

> <MMDid>
19406

> <Molecular_Formula>
C19H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.115759

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17  2  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  3
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  3
 25 15  1  0
M  END
> <Synonyms>
S-tetrahydrocolumbamine

> <Source_Id>
S-TETRAHYDROCOLUMBAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-tetrahydrocolumbamine

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC

> <MMDid>
19407

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  2  3
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10  3  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Synonyms>
S-tubercidinylhomocysteine

> <Source_Id>
S-TUBERCIDINYLHOMOCYSTEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-tubercidinylhomocysteine

> <Canonical_Smiles>
NC(CCSCC1OC(C(O)C1O)n2ccc3c(N)ncnc23)C(=O)O

> <MMDid>
19408

> <Molecular_Formula>
C15H21N5O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.126341

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <Synonyms>
salicylaldoxime

> <Source_Id>
SALICYLALDOXIME

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salicylaldoxime

> <Canonical_Smiles>
ONC=C1C=CC=CC1=O

> <MMDid>
19409

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
  1 20  2  0
  1 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
salicyloyl-CoA

> <Source_Id>
SALICYLOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salicyloyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4O

> <MMDid>
19410

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13  1  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  3
 24 16  1  0
 24  3  1  0
M  END
> <Synonyms>
salutaridine

> <Source_Id>
SALUTARIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salutaridine

> <Canonical_Smiles>
COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c24)C3=CC1=O

> <MMDid>
19411

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13  1  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  3
 24 16  1  0
 24  3  1  0
M  END
> <Synonyms>
salutaridinol

> <Source_Id>
SALUTARIDINOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salutaridinol

> <Canonical_Smiles>
COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c24)C3=CC1O

> <MMDid>
19412

> <Molecular_Formula>
C19H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.162709

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <Synonyms>
salicylamide

> <Source_Id>
SAM

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salicylamide

> <Canonical_Smiles>
NC(=O)c1ccccc1O

> <MMDid>
19413

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
secologanate

> <Source_Id>
SECOLOGANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
secologanate

> <Canonical_Smiles>
OCC1OC(OC2OC=C(C(CC=O)C2C=C)C(=O)O)C(O)C(O)C1O

> <MMDid>
19414

> <Molecular_Formula>
C16H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.1213

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Se  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
selenalysine

> <Source_Id>
SELENALYSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
selenalysine

> <Canonical_Smiles>
NCC[Se]CC(N)C(O)O

> <MMDid>
19415

> <Molecular_Formula>
C5H14N2O2Se

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.0280046

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Synonyms>
sinapaldehyde

> <Source_Id>
SINAPALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapaldehyde

> <Canonical_Smiles>
COc1cc(C=CC=O)cc(OC)c1O

> <MMDid>
19416

> <Molecular_Formula>
C11H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07356

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  2  3
 58 59  1  0
 58 60  1  0
 60 61  2  3
 61 53  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Synonyms>
sinapoyl-CoA

> <Source_Id>
SINAPOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapoyl-CoA

> <Canonical_Smiles>
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)cc(OC)c1O

> <MMDid>
19417

> <Molecular_Formula>
C32H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.173125

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 12 13  2  3
 13  6  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
sinapoyl-(S)-malate

> <Source_Id>
SINAPOYL-S-MALATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapoyl-(S)-malate

> <Canonical_Smiles>
COc1cc(C=CC(=O)O)cc(OC)c1OC(=O)C(O)CC(=O)O

> <MMDid>
19418

> <Molecular_Formula>
C15H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.079435

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 12  2  3
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
sinapoylcholine

> <Source_Id>
SINAPOYLCHOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapoylcholine

> <Canonical_Smiles>
COc1cc(C=CC(=O)OCCN(C)(C)C)cc(OC)c1O

> <MMDid>
19419

> <Molecular_Formula>
C16H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.165449

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Synonyms>
sinapyl-alcohol

> <Source_Id>
SINAPYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapyl-alcohol

> <Canonical_Smiles>
COc1cc(C=CCO)cc(OC)c1O

> <MMDid>
19420

> <Molecular_Formula>
C11H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08921

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Synonyms>
sinefungin
Adenosyl-Ornithine

> <Source_Id>
SINEFUNGIN
DB01910

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
sinefungin

> <Canonical_Smiles>
NC(CCC(N)C(=O)O)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
19421

> <Molecular_Formula>
C15H23N7O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.176068

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
Sn-3-glycerophosphocholine
L-1-glycero-3-phosphocholine

> <Source_Id>
SN-3-GLYCEROPHOSPHOCHOLINE
L-1-GLYCERO-PHOSPHORYLCHOLINE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Sn-3-glycerophosphocholine

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OCC(O)CO

> <MMDid>
19422

> <Molecular_Formula>
C8H21NO6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
258.1112

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
M  END
> <Synonyms>
sn-3-o-(geranylgeranyl)glyceryl 1-phosphate

> <Source_Id>
SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sn-3-o-(geranylgeranyl)glyceryl 1-phosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCOCC(O)COP(=O)(O)O)C)C)C)C

> <MMDid>
19423

> <Molecular_Formula>
C23H41O6P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.264077

$$$$

  SciTegic01210910592D

 35 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9  2  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 12  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 14 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 22 27  1  0
 27 28  2  3
 28 13  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  0
 30 31  2  3
 31 27  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
M  END
> <Synonyms>
staurosporine
Staurosporine

> <Source_Id>
STAUROSPORINE
DB02010

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
staurosporine

> <Canonical_Smiles>
CNC1CC2OC(C)(C1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <MMDid>
19424

> <Molecular_Formula>
C28H26N4O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.200491

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14  1  1  0
 13  6  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24  7  1  0
 23 17  1  0
M  END
> <Synonyms>
sterigmatocystin

> <Source_Id>
STERIGMATOCYSTIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sterigmatocystin

> <Canonical_Smiles>
COc1cc2OC3OC=CC3c2c4Oc5cccc(O)c5C(=O)c14

> <MMDid>
19425

> <Molecular_Formula>
C18H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.06339

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  1  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
M  CHG  2   5   1  16   1
M  END
> <Synonyms>
streptidine 6-phosphate

> <Source_Id>
STREPTIDINE-6-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
streptidine 6-phosphate

> <Canonical_Smiles>
NC(=[N+])NC1C(O)C(O)C(OP(=O)(O)O)C(NC(=[N+])N)C1O

> <MMDid>
19426

> <Molecular_Formula>
C8H17N6O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
340.090734

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 15  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 28  1  0
 35 37  1  0
 37 38  1  0
M  END
> <Synonyms>
strictosidine

> <Source_Id>
STRICTOSIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
strictosidine

> <Canonical_Smiles>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3NCCc4c3[nH]c5ccccc45

> <MMDid>
19427

> <Molecular_Formula>
C27H34N2O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.226433

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18  3  1  0
 11 19  1  0
 19 20  2  3
 20 21  1  0
 21 10  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 19  1  0
M  END
> <Synonyms>
tabersonine

> <Source_Id>
TABERSONINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tabersonine

> <Canonical_Smiles>
CCC12CC(=C3Nc4ccccc4C35CCN(CC=C1)C25)C(=O)OC

> <MMDid>
19428

> <Molecular_Formula>
C21H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.183778

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 18 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 14  1  0
M  END
> <Synonyms>
taxa-4(20),11-dien-5-alpha-yl acetate

> <Source_Id>
TAXA-42011-DIEN-5-ALPHA-YL-ACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taxa-4(20),11-dien-5-alpha-yl acetate

> <Canonical_Smiles>
CC(=O)OC1CCC2(C)CCC3=C(C)CCC(CC2C1=C)C3(C)C

> <MMDid>
19429

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17  7  1  0
 15 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 11  1  0
M  END
> <Synonyms>
taxa-4(20),11-dien-5alpha-ol

> <Source_Id>
TAXA-42011-DIEN-5A-OL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taxa-4(20),11-dien-5alpha-ol

> <Canonical_Smiles>
CC1=C2CCC3(C)CCC(O)C(=C)C3CC(CC1)C2(C)C

> <MMDid>
19430

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 15 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 13  1  0
  8  2  1  0
M  END
> <Synonyms>
testololactone

> <Source_Id>
TESTOLOLACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
testololactone

> <Canonical_Smiles>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC(=O)O2

> <MMDid>
19431

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 19 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  4  1  0
  7  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
 12  1  1  0
  9 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 13  1  0
M  END
> <Synonyms>
tetcyclacis

> <Source_Id>
TETCYCLACIS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetcyclacis

> <Canonical_Smiles>
Clc1ccc(cc1)N2N=NC3C4CC(C5N=NC45)C23

> <MMDid>
19432

> <Molecular_Formula>
C13H12ClN5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.07812271

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12  4  1  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18  2  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  3
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  3
 26 16  1  0
M  END
> <Synonyms>
tetrahydropalmatine

> <Source_Id>
TETRAHYDROPALMATINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydropalmatine

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(CC3c2cc1OC)ccc(OC)c4OC

> <MMDid>
19433

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Se  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
thialysine

> <Source_Id>
THIALYSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thialysine

> <Canonical_Smiles>
NCC[Se]CC(N)C(=O)O

> <MMDid>
19434

> <Molecular_Formula>
C5H12N2O2Se

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.0123546

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
M  END
> <Synonyms>
thidiazuron

> <Source_Id>
THIDIAZURON

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thidiazuron

> <Canonical_Smiles>
O=C(Nc1ccccc1)Nc2cnns2

> <MMDid>
19435

> <Molecular_Formula>
C9H8N4OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.041882

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
M  END
> <Synonyms>
thioformamide

> <Source_Id>
THIOFORMAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thioformamide

> <Canonical_Smiles>
NC=S

> <MMDid>
19436

> <Molecular_Formula>
CH3NS

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.99862

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
thiomorpholine-3-carboxylate

> <Source_Id>
THIOMORPHOLINE-3-CARBOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiomorpholine-3-carboxylate

> <Canonical_Smiles>
OC(=O)C1CSCCN1

> <MMDid>
19437

> <Molecular_Formula>
C5H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.0354

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
threo-3-hydroxy-L-aspartate
Beta-Hydroxy Aspartic Acid
Beta-Hydroxyaspartic Acid

> <Source_Id>
THREO-3-HYDROXY-L-ASPARTATE
DB02157
DB03640

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
threo-3-hydroxy-L-aspartate

> <Canonical_Smiles>
NC(C(O)C(=O)O)C(=O)O

> <MMDid>
19438

> <Molecular_Formula>
C4H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.032424

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  2  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15  1  1  0
 15 16  1  0
M  CHG  2   5  -1  11  -1
M  END
> <Synonyms>
tiron

> <Source_Id>
TIRON

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tiron

> <Canonical_Smiles>
Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
19439

> <Molecular_Formula>
C6H4O8S2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
267.933664

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 18  1  0
M  END
> <Synonyms>
trans-5-O-(4-coumaroyl)-D-quinate
4-coumaroylquinate

> <Source_Id>
TRANS-5-O-4-COUMAROYL-D-QUINATE
4-COUMAROYLQUINATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-5-O-(4-coumaroyl)-D-quinate

> <Canonical_Smiles>
OC1CC(O)(CC(OC(=O)C=Cc2ccc(O)cc2)C1O)C(=O)O

> <MMDid>
19440

> <Molecular_Formula>
C16H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.10017

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  1  8  1  0
M  END
> <Synonyms>
trans-cyclohexane-1,2-diol

> <Source_Id>
TRANS-CYCLOHEXANE-12-DIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-cyclohexane-1,2-diol

> <Canonical_Smiles>
OC1CCCCC1O

> <MMDid>
19441

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 21  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 41  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  2  0
 43 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 52  1  0
 54 57  1  0
 57 58  1  0
 57 59  2  3
 59 60  1  0
 60 61  2  3
 61 53  1  0
M  END
> <Synonyms>
trans-feruloyl-CoA
feruloyl-CoA

> <Source_Id>
TRANS-FERULOYL-COA
FERULOYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
trans-feruloyl-CoA

> <Canonical_Smiles>
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)ccc1O

> <MMDid>
19442

> <Molecular_Formula>
C31H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.16256

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
triacetate

> <Source_Id>
TRIACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacetate

> <Canonical_Smiles>
CC(=CC(=CC(=O)O)O)O

> <MMDid>
19443

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  3
  4  5  1  0
  4  6  1  0
M  END
> <Synonyms>
trichlorofluoroethene

> <Source_Id>
TRICHLOROFLUOROETHENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trichlorofluoroethene

> <Canonical_Smiles>
FC(=C(Cl)Cl)Cl

> <MMDid>
19444

> <Molecular_Formula>
C2Cl3F

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.90496133

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END
> <Synonyms>
trifluoromethionine
Trifluoromethionine

> <Source_Id>
TRIFLUOROMETHIONINE
DB03799

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
trifluoromethionine

> <Canonical_Smiles>
NC(CCSC(F)(F)F)C(=O)O

> <MMDid>
19445

> <Molecular_Formula>
C5H8F3NO2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.0227846

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
M  END
> <Synonyms>
trypanothione
Trypanothione

> <Source_Id>
TRYPANOTHIONE
DB03470

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
trypanothione

> <Canonical_Smiles>
NC(CCC(=O)NC(CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
19446

> <Molecular_Formula>
C27H49N9O10S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.304383

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47  1  1  0
  1 48  2  0
M  END
> <Synonyms>
trypanothione disulfide

> <Source_Id>
TRYPANOTHIONE-DISULFIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trypanothione disulfide

> <Canonical_Smiles>
NC(CCC(=O)NC1CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(=O)O

> <MMDid>
19447

> <Molecular_Formula>
C27H47N9O10S2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.288733

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17  7  1  0
 16 18  1  0
  4 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40  3  1  0
 39 41  2  0
 33 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 43  1  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 55  1  0
 61 64  1  0
M  END
> <Synonyms>
tylosin

> <Source_Id>
TYLOSIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tylosin

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(=CC1COC4CC(C)C(O)C(OC)C4OC)C

> <MMDid>
19448

> <Molecular_Formula>
C47H79NO16

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.539889

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  3
 40 33  1  0
M  END
> <Synonyms>
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate
UDP-N-acetyl-beta-D-mannosaminouronate

> <Source_Id>
UDP-N-ACETYL-2-AMINO-D-GLUCURONATE
UDP-MANNACA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(OC1OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(=O)O

> <MMDid>
19449

> <Molecular_Formula>
C17H25N3O18P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.060841

$$$$

  SciTegic01210910592D

 71 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 61  1  0
 66 69  1  0
 69 70  1  0
 70 71  2  0
M  END
> <Synonyms>
undecaprenyl phosphate-L-Ara4-Formyl-N

> <Source_Id>
UNDECAPRENYL-PHOSPHATE-L-ARA4-FORMYL-N

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
undecaprenyl phosphate-L-Ara4-Formyl-N

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1OCC(NC=O)C(O)C1O)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
19450

> <Molecular_Formula>
C61H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.718656

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Synonyms>
validoxylamine A

> <Source_Id>
VALIDOXYLAMINE-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
validoxylamine A

> <Canonical_Smiles>
OCC1CC(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
19451

> <Molecular_Formula>
C14H25NO8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.158019

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  1  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 12  1  0
 19 21  1  0
M  END
> <Synonyms>
vicianose

> <Source_Id>
VICIANOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vicianose

> <Canonical_Smiles>
OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O

> <MMDid>
19452

> <Molecular_Formula>
C11H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10565

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23  3  1  0
 16 24  1  0
 24 25  2  3
 25 26  1  0
 26 15  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  3
 33 24  1  0
M  END
> <Synonyms>
vindoline

> <Source_Id>
VINDOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vindoline

> <Canonical_Smiles>
CCC12C=CCN3CCC4(C13)C(N(C)c5cc(OC)ccc45)C(O)(C2OC(=O)C)C(=O)OC

> <MMDid>
19453

> <Molecular_Formula>
C25H32N2O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.226038

$$$$

  SciTegic01210910592D

 25 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 15 17  1  0
 17  5  1  0
 17 18  1  0
 18 11  1  0
 12 19  2  3
 19 20  1  0
 20 21  2  3
 21 11  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
M  END
> <Synonyms>
vinorine

> <Source_Id>
VINORINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vinorine

> <Canonical_Smiles>
CC=C1CN2C3CC45C(OC(=O)C)C3C1CC2C4=Nc6ccccc56

> <MMDid>
19454

> <Molecular_Formula>
C21H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.168128

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
 15 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 13  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 30 12  1  0
M  END
> <Synonyms>
vitexin

> <Source_Id>
VITEXIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vitexin

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)cc4

> <MMDid>
19455

> <Molecular_Formula>
C21H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.10565

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  5 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 26  1  0
 25 33  2  3
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 23  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  2  3
 40 41  1  0
 40 22  1  0
M  END
> <Synonyms>
vitexin 2''-O-beta-L-rhamnoside

> <Source_Id>
VITEXIN-2-O-B-L-RHAMNOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vitexin 2''-O-beta-L-rhamnoside

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(CO)OC2c3c(O)cc(O)c4C(=O)C=C(Oc34)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
19456

> <Molecular_Formula>
C27H30O14

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.16356

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 12  1  0
  5 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 27  1  0
 26 34  2  3
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 24  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 40 41  2  3
 41 42  1  0
 41 23  1  0
M  END
> <Synonyms>
vitexin 2''-O-beta-D-glucoside

> <Source_Id>
VITEXIN-2-O-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vitexin 2''-O-beta-D-glucoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(CO)OC2c3c(O)cc(O)c4C(=O)C=C(Oc34)c5ccc(O)cc5)C(O)C(O)C1O

> <MMDid>
19457

> <Molecular_Formula>
C27H30O15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.158475

$$$$

  SciTegic01210910592D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16  3  1  0
 15 18  1  0
 18  5  1  0
 18 19  1  0
 19 11  1  0
 12 20  2  3
 20 21  1  0
 21 22  2  3
 22 11  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
M  END
> <Synonyms>
vomilenine

> <Source_Id>
VOMILENINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vomilenine

> <Canonical_Smiles>
CC=C1C2CC3N(C4CC5(C(OC(=O)C)C24)C3=Nc6ccccc56)C1O

> <MMDid>
19458

> <Molecular_Formula>
C21H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.163043

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
M  END
> <Synonyms>
(Z)-2-methyl-5-isopropylhexa-2,5-dienal

> <Source_Id>
Z-2-METHYL-5-ISOPROPYLHEXA-25-DIENAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(Z)-2-methyl-5-isopropylhexa-2,5-dienal

> <Canonical_Smiles>
CC(C)C(=C)CC=C(C)C=O

> <MMDid>
19459

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Zn  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
M  END
> <Synonyms>
ZnCl2

> <Source_Id>
ZNCL2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ZnCl2

> <Canonical_Smiles>
Cl[Zn]Cl

> <MMDid>
19460

> <Molecular_Formula>
Cl2Zn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.86685202

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  3  0
  1  3  1  0
  3  4  1  0
M  CHG  1   4   1
M  END
> <Synonyms>
KSCN

> <Source_Id>
CPD-5381

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
KSCN

> <Canonical_Smiles>
[K+]SC#N

> <MMDid>
19461

> <Molecular_Formula>
CKNS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
96.9394009

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
2-chloromaleylacetate

> <Source_Id>
2-CHLOROMALEYLACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-chloromaleylacetate

> <Canonical_Smiles>
OC(=O)C(=CC=C(=O)C(=O)O)Cl

> <MMDid>
19462

> <Molecular_Formula>
C6H4ClO5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.97472771

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  8  1  0
M  END
> <Synonyms>
L-tyrosine-methyl-ester

> <Source_Id>
L-TYROSINE-METHYL-ESTER

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-tyrosine-methyl-ester

> <Canonical_Smiles>
COC(=O)C(N)Cc1ccc(O)cc1

> <MMDid>
19463

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910592D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  0
 27 20  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 40  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 42 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  3
 55 51  1  0
 53 56  1  0
 56 57  1  0
 56 58  2  3
 58 59  1  0
 59 60  2  3
 60 52  1  0
M  END
> <Synonyms>
2-oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA

> <Source_Id>
CPD-867

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA

> <Canonical_Smiles>
CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)C1(C)C

> <MMDid>
19464

> <Molecular_Formula>
C31H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
931.198945

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
M  END
> <Synonyms>
dichloroethene

> <Source_Id>
DICHLOROETHENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dichloroethene

> <Canonical_Smiles>
ClC=CCl

> <MMDid>
19465

> <Molecular_Formula>
C2H2Cl2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.95335542

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  3
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12  3  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  3
 25 16  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
corydaline

> <Source_Id>
CORYDALINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
corydaline

> <Canonical_Smiles>
COc1cc2CCN3Cc4c(OC)c(OC)ccc4C(C)C3c2cc1OC

> <MMDid>
19466

> <Molecular_Formula>
C22H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.194009

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  2  3
 55 49  1  0
M  END
> <Synonyms>
nonaprenyl-4-hydroxybenzoate

> <Source_Id>
NONAPRENYL-4-HYDROXYBENZOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nonaprenyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOC(=O)c1ccc(O)cc1)C)C)C)C)C)C)C)C)C

> <MMDid>
19467

> <Molecular_Formula>
C52H78O3

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.595095

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 13  1  0
 22 18  2  3
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 19  1  0
M  END
> <Synonyms>
geissoschizine

> <Source_Id>
GEISSOSCHIZINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geissoschizine

> <Canonical_Smiles>
COC(=O)C(C=O)C1CC2N(CCc3c2[nH]c4ccccc34)CC1=CC

> <MMDid>
19468

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  1  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <Synonyms>
salicylhydroxamic acid

> <Source_Id>
CPD-6543

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salicylhydroxamic acid

> <Canonical_Smiles>
ON=C(O)c1ccccc1O

> <MMDid>
19469

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  2  0
M  END
> <Synonyms>
5-oxoproline
5-oxo-D-proline
Pyroglutamic Acid

> <Source_Id>
5-OXOPROLINE
CPD-656
DB03088

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
5-oxoproline

> <Canonical_Smiles>
OC(=O)C1CCC(=O)N1

> <MMDid>
19470

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 17  1  0
 23  5  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29  3  1  0
M  END
> <Synonyms>
11-O-demethyl-17-O-deacetylvindoline

> <Source_Id>
11-O-DEMETHYL-17-O-DEACETYLVINDOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
11-O-demethyl-17-O-deacetylvindoline

> <Canonical_Smiles>
CCC12C=CCN3CCC4(C13)C(N(C)c5cc(O)ccc45)C(O)(C2O)C(=O)OC

> <MMDid>
19471

> <Molecular_Formula>
C22H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.199823

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <Synonyms>
N-dimethylethanolamine
Deanol (BAN)

> <Source_Id>
CPD-5602
D07777

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-dimethylethanolamine

> <Canonical_Smiles>
CN(C)CCO

> <MMDid>
19472

> <Molecular_Formula>
C4H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.084064

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 58 60  2  0
  1 61  1  0
M  END
> <Synonyms>
delta2,5-3,4,4-trimethylpimelyl-CoA

> <Source_Id>
CPD-869

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta2,5-3,4,4-trimethylpimelyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(C)(C)C=CC(=O)O

> <MMDid>
19473

> <Molecular_Formula>
C31H48N7O19P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.19386

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  5  1  0
M  CHG  1   8  -1
M  END
> <Synonyms>
N-acetylanthranilate

> <Source_Id>
N-ACETYLANTHRANILATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylanthranilate

> <Canonical_Smiles>
CC(=O)Nc1ccccc1C(=O)[O-]

> <MMDid>
19474

> <Molecular_Formula>
C9H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
178.04987

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
M  END
> <Synonyms>
N-monomethylethanolamine

> <Source_Id>
CPD-5601

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-monomethylethanolamine

> <Canonical_Smiles>
CNCCO

> <MMDid>
19475

> <Molecular_Formula>
C3H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.068414

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(5Z,13E)-9-alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate

> <Source_Id>
5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,13E)-9-alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCCC(=O)C=CC1C(CC=CCCCC(=O)O)C(O)CC1=O

> <MMDid>
19476

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  CHG  2   6  -1   9  -1
M  END
> <Synonyms>
sinapoyltartronate

> <Source_Id>
SINAPOYLTARTRONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapoyltartronate

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC(C(=O)[O-])C(=O)[O-])cc(OC)c1O

> <MMDid>
19477

> <Molecular_Formula>
C14H12O9

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
324.047037

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 12  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Synonyms>
dhurrin

> <Source_Id>
CPD-1042

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dhurrin

> <Canonical_Smiles>
OCC1OC(OC(C#N)c2ccc(O)cc2)C(O)C(O)C1O

> <MMDid>
19478

> <Molecular_Formula>
C14H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.100504

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 11  1  0
 16 21  1  0
 21 11  1  0
 21 22  1  0
 22  6  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
GA44 (closed lactone form)

> <Source_Id>
GIBBERELLIN-44

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA44 (closed lactone form)

> <Canonical_Smiles>
CC12CCCC3(COC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19479

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910592D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  2  3
 58 59  1  0
 59 60  1  0
 60 52  1  0
 59 61  2  0
M  END
> <Synonyms>
5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone

> <Source_Id>
CPD-868

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-3,4,4-trimethyl-delta2-pimelyl-CoA-delta-lactone

> <Canonical_Smiles>
CC1=CC(=O)OC(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)C1(C)C

> <MMDid>
19480

> <Molecular_Formula>
C31H48N7O19P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.19386

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  3
 37 38  1  0
 38 39  2  3
 39 31  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <Synonyms>
3-hexaprenyl-4-hydroxy-5-methoxybenzoate

> <Source_Id>
3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hexaprenyl-4-hydroxy-5-methoxybenzoate

> <Canonical_Smiles>
COc1cc(cc(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c1O)C(=O)O

> <MMDid>
19481

> <Molecular_Formula>
C38H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.41786

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 12  1  0
 24 25  2  0
 21 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 16  1  0
 28 30  1  0
 15 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 34  1  0
M  END
> <Synonyms>
10-deacetylbaccatin III

> <Source_Id>
10-DEACETYLBACCATIN-III

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-deacetylbaccatin III

> <Canonical_Smiles>
CC(=O)OC12COC1CC(O)C3(C)C2C(OC(=O)c4ccccc4)C5(O)CC(O)C(=C(C(O)C3=O)C5(C)C)C

> <MMDid>
19482

> <Molecular_Formula>
C29H36O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.23085

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46  7  1  0
 45 47  2  0
M  END
> <Synonyms>
globomycin

> <Source_Id>
GLOBOMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
globomycin

> <Canonical_Smiles>
CCCCCCC1OC(=O)CNC(=O)C(NC(=O)CC(CO)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O

> <MMDid>
19483

> <Molecular_Formula>
C33H59N5O9

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
669.43128

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
deoxyribose triphosphate

> <Source_Id>
DEOXYRIBOSE-TRIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxyribose triphosphate

> <Canonical_Smiles>
OC1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1

> <MMDid>
19484

> <Molecular_Formula>
C5H13O13P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.956906

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  5  1  0
M  END
> <Synonyms>
coniferyl alcohol

> <Source_Id>
CONIFERYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coniferyl alcohol

> <Canonical_Smiles>
COc1cc(C=CCO)ccc1O

> <MMDid>
19485

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
> <Synonyms>
hexachloroethane

> <Source_Id>
HEXACHLOROETHANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexachloroethane

> <Canonical_Smiles>
ClC(Cl)(Cl)C(Cl)(Cl)Cl

> <MMDid>
19486

> <Molecular_Formula>
C2Cl6

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.81311626

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  2  3
 11 12  1  0
 12  1  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Synonyms>
2-(3-carboxy-3-aminopropyl)-L-histidine

> <Source_Id>
2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(3-carboxy-3-aminopropyl)-L-histidine

> <Canonical_Smiles>
NC(CCc1nc(CC(N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
19487

> <Molecular_Formula>
C10H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.117156

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  3  2  3
  9 10  1  0
 10 11  2  3
 11  1  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  2  3
M  END
> <Synonyms>
(+-)-trans-acenaphthene-1,2-diol

> <Source_Id>
--TRANS-ACENAPHTHENE-12-DIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(+-)-trans-acenaphthene-1,2-diol

> <Canonical_Smiles>
OC1C(O)c2cccc3cccc1c23

> <MMDid>
19488

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
L-sorbose 1-phosphate

> <Source_Id>
CPD-531

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-sorbose 1-phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
19489

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 32 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 10  1  0
 17 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  1  0
 22  1  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 21  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 23  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <Synonyms>
(-)-maackiain-3-O-glucoside

> <Source_Id>
CPD-4222

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-maackiain-3-O-glucoside

> <Canonical_Smiles>
OCC1OC(Oc2ccc3C4Oc5cc6OCOc6cc5C4COc3c2)C(O)C(O)C1O

> <MMDid>
19490

> <Molecular_Formula>
C22H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.1213

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  9  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 26 29  1  0
 29 30  2  3
 30 31  1  0
 31 25  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 29  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
M  END
> <Synonyms>
(-)-maackiain-3-O-glucoside-6''-malonate

> <Source_Id>
CPD-4223

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-maackiain-3-O-glucoside-6''-malonate

> <Canonical_Smiles>
OC1C(COC(=O)CC(=O)O)OC(Oc2ccc3C4Oc5cc6OCOc6cc5C4COc3c2)C(O)C1O

> <MMDid>
19491

> <Molecular_Formula>
C25H24O13

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.121695

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  1   5  -1
M  END
> <Synonyms>
xanthate

> <Source_Id>
XANTHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthate

> <Canonical_Smiles>
CCOC(=S)[S-]

> <MMDid>
19492

> <Molecular_Formula>
C3H5OS2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
120.977633

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  2  3
 19 20  1  0
 20  1  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 21  1  0
M  END
> <Synonyms>
strictosidine-aglycone

> <Source_Id>
STRICTOSIDINE-AGLYCONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
strictosidine-aglycone

> <Canonical_Smiles>
COC(=O)C1=COC(O)C(C=C)C1CC2NCCc3c2[nH]c4ccccc34

> <MMDid>
19493

> <Molecular_Formula>
C21H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.173608

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 11  1  0
M  END
> <Synonyms>
1-methyladenosine

> <Source_Id>
1-METHYLADENOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-methyladenosine

> <Canonical_Smiles>
CN1C=Nc2c(ncn2C3OC(CO)C(O)C3O)C1=N

> <MMDid>
19494

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
  1 26  2  0
M  CHG  1   5  -1
M  END
> <Synonyms>
7-hydroxy-2-oxindole-3-aceate glucoside

> <Source_Id>
7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-hydroxy-2-oxindole-3-aceate glucoside

> <Canonical_Smiles>
OCC1OC(Oc2cccc3C(CC(=O)[O-])C(=O)Nc23)C(O)C(O)C1O

> <MMDid>
19495

> <Molecular_Formula>
C16H18NO9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
368.09761

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Synonyms>
1,12-diaminooctane

> <Source_Id>
112-DIAMINOOCTANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,12-diaminooctane

> <Canonical_Smiles>
NCCCCCCCCCCCCN

> <MMDid>
19496

> <Molecular_Formula>
C12H28N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.225248

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18 11  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <Synonyms>
18-hydroxycorticosterone

> <Source_Id>
18-HYDROXYCORTICOSTERONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18-hydroxycorticosterone

> <Canonical_Smiles>
CC12CCC(=O)C=C1CCC3C4CCC(C(=O)CO)C4(CO)CC(O)C23

> <MMDid>
19497

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9  1  1  0
  8 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  7  1  0
M  END
> <Synonyms>
dibenzothiophene-5,5-dioxide

> <Source_Id>
CPD-944

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dibenzothiophene-5,5-dioxide

> <Canonical_Smiles>
O=S1(=O)c2ccccc2c3ccccc13

> <MMDid>
19498

> <Molecular_Formula>
C12H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.024501

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
isopentenyladenine-7-N-glucoside

> <Source_Id>
CPD-4602

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopentenyladenine-7-N-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12)C

> <MMDid>
19499

> <Molecular_Formula>
C16H23N5O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.16992

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
M  END
> <Synonyms>
isopentenyladenine-9-N-glucoside

> <Source_Id>
CPD-4603

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopentenyladenine-9-N-glucoside

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2C3OC(CO)C(O)C(O)C3O)C

> <MMDid>
19500

> <Molecular_Formula>
C16H23N5O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.16992

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  6  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 12  2  3
M  END
> <Synonyms>
kinetin

> <Source_Id>
CPD-4609

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kinetin

> <Canonical_Smiles>
C(Nc1ncnc2nc[nH]c12)c3occc3

> <MMDid>
19501

> <Molecular_Formula>
C10H9N5O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.08071

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
M  END
> <Synonyms>
benzyladenine-7-N-glucoside

> <Source_Id>
CPD-4607

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzyladenine-7-N-glucoside

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)n2cnc3ncnc(NCc4ccccc4)c23

> <MMDid>
19502

> <Molecular_Formula>
C18H21N5O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.15427

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
M  END
> <Synonyms>
benzyladenine-9-N-glucoside

> <Source_Id>
CPD-4608

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
benzyladenine-9-N-glucoside

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)n2cnc3c(NCc4ccccc4)ncnc23

> <MMDid>
19503

> <Molecular_Formula>
C18H21N5O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.15427

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 18  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
3-hydroxyacyl group of bacterial toxin

> <Source_Id>
3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxyacyl group of bacterial toxin

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(O)OC(CO)C(OP(=O)(O)O)C1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
19504

> <Molecular_Formula>
C34H66NO12P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.432266

$$$$

  SciTegic01210910592D

 51 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  3
 14  7  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
 36 37  2  3
 37 30  1  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  3
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  2  3
 51 44  1  0
M  END
> <Synonyms>
vibriobactin

> <Source_Id>
CPD-2002

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
vibriobactin

> <Canonical_Smiles>
CC1OC(=NC1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)C3N=C(OC3C)c4cccc(O)c4O)c5cccc(O)c5O

> <MMDid>
19505

> <Molecular_Formula>
C35H39N5O11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.26461

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 23  2  3
M  END
> <Synonyms>
kinetin-7-N-glucoside

> <Source_Id>
CPD-4610

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kinetin-7-N-glucoside

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)n2cnc3ncnc(NCc4occc4)c23

> <MMDid>
19506

> <Molecular_Formula>
C16H19N5O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.133535

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 23  2  3
M  END
> <Synonyms>
kinetin-9-N-glucoside

> <Source_Id>
CPD-4611

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
kinetin-9-N-glucoside

> <Canonical_Smiles>
OCC1OC(C(O)C(O)C1O)n2cnc3c(NCc4occc4)ncnc23

> <MMDid>
19507

> <Molecular_Formula>
C16H19N5O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.133535

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 14  1  0
M  END
> <Synonyms>
testolate

> <Source_Id>
TESTOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
testolate

> <Canonical_Smiles>
CC1(O)CCC2C(CCC3=CC(=O)CCC23C)C1CCC(=O)O

> <MMDid>
19508

> <Molecular_Formula>
C19H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.19876

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
dihydrozeatin-7-N-dihydrozeatin

> <Source_Id>
CPD-4615

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrozeatin-7-N-dihydrozeatin

> <Canonical_Smiles>
CC(CO)CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12

> <MMDid>
19509

> <Molecular_Formula>
C16H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.180485

$$$$

  SciTegic01210910592D

  7  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  3  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  1  1  0
M  END
> <Synonyms>
Fe3S4 iron-sulfur cluster

> <Source_Id>
3FE-4S

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fe3S4 iron-sulfur cluster

> <Canonical_Smiles>
S1[Fe]2S[Fe]3S[Fe]1S23

> <MMDid>
19510

> <Molecular_Formula>
Fe3S4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
3

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.7071284

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  4  1  0
M  END
> <Synonyms>
4-hydroxylaminobenzoate

> <Source_Id>
CPD-705

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxylaminobenzoate

> <Canonical_Smiles>
ONc1ccc(cc1)C(=O)O

> <MMDid>
19511

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Synonyms>
EGTA
Egtazic acid (USAN)

> <Source_Id>
EGTA
D03967

> <Source>
BioCyc
KEGG_Drug

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
EGTA

> <Canonical_Smiles>
OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O

> <MMDid>
19512

> <Molecular_Formula>
C14H24N2O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.143098

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17  7  1  0
 15 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 11  1  0
 20 22  1  0
M  END
> <Synonyms>
taxa-4(20),11-dien-5alpha,13alpha-diol

> <Source_Id>
TAXA-42011-DIEN-5A13A-DIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taxa-4(20),11-dien-5alpha,13alpha-diol

> <Canonical_Smiles>
CC1=C2CCC3(C)CCC(O)C(=C)C3CC(CC1O)C2(C)C

> <MMDid>
19513

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 13  1  0
 22 17  1  0
M  END
> <Synonyms>
2-oxindole-3-acetyl-asp

> <Source_Id>
2-OXINDOLE-3-ACETYL-ASP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxindole-3-acetyl-asp

> <Canonical_Smiles>
OC(=O)CC(NC(=O)CC1C(=O)Nc2ccccc12)C(=O)O

> <MMDid>
19514

> <Molecular_Formula>
C14H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.085188

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <Synonyms>
4-nitrobenzoate

> <Source_Id>
CPD-704

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-nitrobenzoate

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
19515

> <Molecular_Formula>
C7H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.021859

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
M  END
> <Synonyms>
6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose

> <Source_Id>
6-O-BETA-D-XYLOPYRANOSYL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose

> <Canonical_Smiles>
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
19516

> <Molecular_Formula>
C11H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.100565

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  2  0
  6 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  3
 47 40  1  0
M  END
> <Synonyms>
UDP-N-acetyl-D-galactosamine 4,6-bissulfate

> <Source_Id>
UDP-ACETYL-ETCETERA-BISSULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine 4,6-bissulfate

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OS(=O)(=O)O)C(COS(=O)(=O)O)OC1OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O

> <MMDid>
19517

> <Molecular_Formula>
C17H27N3O23P2S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.995208

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
  1 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
M  END
> <Synonyms>
licodione

> <Source_Id>
LICODIONE-II

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
licodione

> <Canonical_Smiles>
OC(=CC(=O)c1ccc(O)cc1)c2ccc(O)cc2O

> <MMDid>
19518

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
M  END
> <Synonyms>
2'-O-methyllicodione

> <Source_Id>
CPD-4302

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2'-O-methyllicodione

> <Canonical_Smiles>
COc1cc(O)ccc1C(=O)C=C(O)c2ccc(O)cc2

> <MMDid>
19519

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

  9 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  5  1  2  3
M  END
> <Synonyms>
purine

> <Source_Id>
PURINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
purine

> <Canonical_Smiles>
c1ncc2nc[nH]c2n1

> <MMDid>
19520

> <Molecular_Formula>
C5H4N4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.043596

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
M  END
> <Synonyms>
all-trans-pentaprenyl diphosphate

> <Source_Id>
ALL-TRANS-PENTAPRENYL-DIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-pentaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C

> <MMDid>
19521

> <Molecular_Formula>
C25H44O7P2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.256229

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  4  1  0
M  END
> <Synonyms>
pectate
galacturonate
glucuronate
D-Mannuronic Acid
L-Iduronic Acid
D-Glucuronic Acid
Alpha D-Galacturonic Acid
Galacturonic Acid
L-Glucuronic Acid

> <Source_Id>
PECTATE
D-GALACTURONATE
GLUCURONATE
DB01982
DB02945
DB03156
DB03334
DB03511
DB03652

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
pectate

> <Canonical_Smiles>
OC1OC(C(O)C(O)C1O)C(=O)O

> <MMDid>
19522

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
selenohomocysteine

> <Source_Id>
SELENOHOMOCYSTEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
selenohomocysteine

> <Canonical_Smiles>
NC(CC[Se])C(=O)O

> <MMDid>
19523

> <Molecular_Formula>
C4H8NO2Se

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.9779806

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 14  1  0
 20  5  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26  3  1  0
M  END
> <Synonyms>
16-hydroxytabersonine

> <Source_Id>
16-HYDROXYTABERSONINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16-hydroxytabersonine

> <Canonical_Smiles>
CCC12CC(=C3Nc4cc(O)ccc4C35CCN(CC=C1)C25)C(=O)OC

> <MMDid>
19524

> <Molecular_Formula>
C21H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.178693

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  CHG  1   2   1
M  END
> <Synonyms>
1-(5-phosphoribosyl)imidazole-4-acetate

> <Source_Id>
1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(5-phosphoribosyl)imidazole-4-acetate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)[N+]2C=NC(=C2)CC(=O)O

> <MMDid>
19525

> <Molecular_Formula>
C10H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.052069

$$$$

  SciTegic01210910592D

 59 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 16  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 38  1  0
 46 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  1  0
 58 49  1  0
 58 59  1  0
M  END
> <Synonyms>
1,3-alpha-D-mannosyl-1,2-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-1,2-alpha-D-mannosyl-D-mannose

> <Source_Id>
MANNOSYL-ETCETERA-GLUCOSAMINYL-D-MANNOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-alpha-D-mannosyl-1,2-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-1,2-alpha-D-mannosyl-D-mannose

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(O)C(CO)OC3OC4C(O)OC(CO)C(O)C4O)OC(CO)C(O)C2OC5OC(CO)C(O)C(O)C5O

> <MMDid>
19526

> <Molecular_Formula>
C32H55NO26

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.301239

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  4  2  3
 12 14  1  0
M  END
> <Synonyms>
cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate

> <Source_Id>
CIS-45-DIHYDROXYCYCLOHEXA-162-DIENE-

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate

> <Canonical_Smiles>
OC1C=C(C(=O)O)C(=CC1O)C(=O)O

> <MMDid>
19527

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
M  END
> <Synonyms>
2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate

> <Source_Id>
CPD-928

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate

> <Canonical_Smiles>
OC(=O)C(=CC=CC(=O)c1ccccc1)O

> <MMDid>
19528

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910592D

 58 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13  2  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 12  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 17  1  0
  8  2  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  5  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 35  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 47  1  0
 57 58  1  0
M  END
> <Synonyms>
glycyrrhizinate

> <Source_Id>
GLYCYRRHIZINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycyrrhizinate

> <Canonical_Smiles>
CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(=O)O)C(=O)O

> <MMDid>
19529

> <Molecular_Formula>
C42H62O16

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.40379

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
M  END
> <Synonyms>
2-(beta-D-glucosyl)-sn-glycerol

> <Source_Id>
2-BETA-D-GLUCOSYL-SN-GLYCEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(beta-D-glucosyl)-sn-glycerol

> <Canonical_Smiles>
OCC(CO)OC1OC(CO)C(O)C(O)C1O

> <MMDid>
19530

> <Molecular_Formula>
C9H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.10017

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
S-succinyl-dihydrolipoamide

> <Source_Id>
CPD0-341

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-succinyl-dihydrolipoamide

> <Canonical_Smiles>
NC(=O)CCCCC(CCS)SC(=O)CCC(=O)O

> <MMDid>
19531

> <Molecular_Formula>
C12H21NO4S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.091201

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
5-phosphonooxy-L-lysine

> <Source_Id>
5-PHOSPHONOOXY-L-LYSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-phosphonooxy-L-lysine

> <Canonical_Smiles>
NCC(CCC(N)C(=O)O)OP(=O)(O)O

> <MMDid>
19532

> <Molecular_Formula>
C6H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.066775

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  3
 13  2  1  0
 13 14  1  0
  5 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Synonyms>
alpha-tocopherol

> <Source_Id>
ALPHA-TOCOPHEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-tocopherol

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <MMDid>
19533

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2   2   1  12  -1
M  END
> <Synonyms>
N6,N6,N6-trimethyl-L-lysine

> <Source_Id>
N6N6N6-TRIMETHYL-L-LYSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6,N6,N6-trimethyl-L-lysine

> <Canonical_Smiles>
C[N+](C)(C)CCCCC(N)C(=O)[O-]

> <MMDid>
19534

> <Molecular_Formula>
C9H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.152478

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  2  0
M  END
> <Synonyms>
2-(sulfomethyl)thiazolidine-4-carboxylate

> <Source_Id>
CPD-418

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(sulfomethyl)thiazolidine-4-carboxylate

> <Canonical_Smiles>
OC(=O)C1CSC(CS(=O)(=O)O)N1

> <MMDid>
19535

> <Molecular_Formula>
C5H9NO5S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.992216

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Synonyms>
(S)-9-(2,3-dihydroxypropyl)-adenine

> <Source_Id>
S-9-23-DIHYDROXYPROPYL-ADENI

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-9-(2,3-dihydroxypropyl)-adenine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2CC(O)CO

> <MMDid>
19536

> <Molecular_Formula>
C8H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.091275

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
M  END
> <Synonyms>
methyl chloride

> <Source_Id>
CPD-845

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl chloride

> <Canonical_Smiles>
CCl

> <MMDid>
19537

> <Molecular_Formula>
CH3Cl

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
49.99232771

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 16  1  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 27  1  0
 34 36  1  0
 36 37  1  0
M  END
> <Synonyms>
alpha-D-galactosyl-(1,3)-beta-D-galactosyl-(1,4)-N-acetyl-D-glucosamine

> <Source_Id>
ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-D-galactosyl-(1,3)-beta-D-galactosyl-(1,4)-N-acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O

> <MMDid>
19538

> <Molecular_Formula>
C20H35NO16

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.195589

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
(2S)-2-amino-3-oxo-4-phosphonooxybutanoate

> <Source_Id>
2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-2-amino-3-oxo-4-phosphonooxybutanoate

> <Canonical_Smiles>
NC(C(=O)O)C(=O)COP(=O)(O)O

> <MMDid>
19539

> <Molecular_Formula>
C4H8NO7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.003841

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  CHG  1   5   1
M  END
> <Synonyms>
trimethylaminoacetone

> <Source_Id>
CPD-5621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trimethylaminoacetone

> <Canonical_Smiles>
CC(=O)C[N+](C)(C)C

> <MMDid>
19540

> <Molecular_Formula>
C6H14NO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
116.108088

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  4  1  0
  9  1  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 29  1  0
 31 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  2  3
 38 30  1  0
M  END
> <Synonyms>
bio-5'-AMP

> <Source_Id>
BIO-5-AMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bio-5'-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OC(=O)CCCCC4SCC5NC(=O)NC45)C(O)C3O

> <MMDid>
19541

> <Molecular_Formula>
C20H28N7O9PS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.140686

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  2  3
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  8  2  3
M  END
> <Synonyms>
4,4a-dihydroxy-dihydro-dibenzo-p-dioxin

> <Source_Id>
CPD-925

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4a-dihydroxy-dihydro-dibenzo-p-dioxin

> <Canonical_Smiles>
OC1C=CC=C2Oc3ccccc3OC12O

> <MMDid>
19542

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 14 16  1  0
  4 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38  3  1  0
 37 39  2  0
 31 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 41  1  0
 49 51  1  0
 48 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 53  1  0
 59 62  1  0
M  END
> <Synonyms>
demethylmacrocin

> <Source_Id>
DEMETHYLMACROCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
demethylmacrocin

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(=CC1COC4CC(C)C(O)C(O)C4O)C

> <MMDid>
19543

> <Molecular_Formula>
C45H75NO16

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.508589

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Synonyms>
carbon disulfide

> <Source_Id>
CPD-844

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
carbon disulfide

> <Canonical_Smiles>
S=C=S

> <MMDid>
19544

> <Molecular_Formula>
CS2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.944142

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  2  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 14 22  1  0
M  END
> <Synonyms>
pregnan-21-ol

> <Source_Id>
PREGNAN-21-OL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pregnan-21-ol

> <Canonical_Smiles>
CC12CCC3C(CCC4CCCCC34C)C1CCC2CCO

> <MMDid>
19545

> <Molecular_Formula>
C21H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.276615

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  6  2  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 14 22  1  0
M  END
> <Synonyms>
pregnan-21-al

> <Source_Id>
PREGNAN-21-AL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pregnan-21-al

> <Canonical_Smiles>
CC12CCC3C(CCC4CCCCC34C)C1CCC2CC=O

> <MMDid>
19546

> <Molecular_Formula>
C21H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.260965

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Synonyms>
indican

> <Source_Id>
INDICAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indican

> <Canonical_Smiles>
OCC1OC(Oc2c[nH]c3ccccc23)C(O)C(O)C1O

> <MMDid>
19547

> <Molecular_Formula>
C14H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.105589

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  2  3
M  END
> <Synonyms>
6-(2-hydroxyphenoxy)-2-hydroxy-muconate

> <Source_Id>
CPD-924

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(2-hydroxyphenoxy)-2-hydroxy-muconate

> <Canonical_Smiles>
OC(=O)C(=CC=CC(=O)Oc1ccccc1O)O

> <MMDid>
19548

> <Molecular_Formula>
C12H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.04774

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 19  1  0
M  END
> <Synonyms>
2-O-caffeoylglucarate

> <Source_Id>
2-O-CAFFEOYLGLUCARATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-O-caffeoylglucarate

> <Canonical_Smiles>
OC(C(O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O)C(O)C(=O)O

> <MMDid>
19549

> <Molecular_Formula>
C15H16O11

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.069265

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 26  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Synonyms>
UDP-L-Ara4-Formyl-N

> <Source_Id>
UDP-L-ARA4-FORMYL-N

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-L-Ara4-Formyl-N

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)OCC1NC=O

> <MMDid>
19550

> <Molecular_Formula>
C15H23N3O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.055361

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  5
M  CHG  1   1  -1
M  END
> <Synonyms>
HS-

> <Source_Id>
CPD-846

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
HS-

> <Canonical_Smiles>
[SH-]

> <MMDid>
19551

> <Molecular_Formula>
HS

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
32.979347

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  3 10  1  0
  1 11  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 46 49  1  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
cis-dihydrodiol derivative of phenylacetyl-CoA

> <Source_Id>
CIS-DIHYDRODIOL-DERIV-PHEAC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-dihydrodiol derivative of phenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC4(O)C=CC=CC4O

> <MMDid>
19552

> <Molecular_Formula>
C29H44N7O19P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.16256

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  3  2  3
M  END
> <Synonyms>
cis-1,2-dihydro-3-ethylcatechol

> <Source_Id>
CIS-12-DIHYDRO-3-ETHYLCATECHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-dihydro-3-ethylcatechol

> <Canonical_Smiles>
CCC1=CC=CC(O)C1O

> <MMDid>
19553

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
hydroxypyridine N-oxide

> <Source_Id>
HYDROXYPYRIDINE-N-OXIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxypyridine N-oxide

> <Canonical_Smiles>
Oc1ccc[n+](O)c1

> <MMDid>
19554

> <Molecular_Formula>
C5H6NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
112.040403

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
8-seleno-octanoate

> <Source_Id>
8-SELENO-OCTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8-seleno-octanoate

> <Canonical_Smiles>
OC(=O)CCCCCCC[Se]

> <MMDid>
19555

> <Molecular_Formula>
C8H15O2Se

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.0296816

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23  5  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29  3  1  0
M  END
> <Synonyms>
desacetoxyvindoline

> <Source_Id>
DEACETOXYVINDOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
desacetoxyvindoline

> <Canonical_Smiles>
CCC12CC(O)(C3N(C)c4cc(OC)ccc4C35CCN(CC=C1)C25)C(=O)OC

> <MMDid>
19556

> <Molecular_Formula>
C23H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.220558

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  1  21   1
M  END
> <Synonyms>
deacetoxycephalosporin C

> <Source_Id>
DEACETOXYCEPHALOSPORIN-C

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deacetoxycephalosporin C

> <Canonical_Smiles>
CC1=C(N2C(SC1)C(NC(=O)CCCC([N+])C(=O)O)C2=O)C(=O)O

> <MMDid>
19557

> <Molecular_Formula>
C14H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
355.084357

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
M  END
> <Synonyms>
ent-kaur-16-en-19-al

> <Source_Id>
ENT-KAUR-16-EN-19-AL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ent-kaur-16-en-19-al

> <Canonical_Smiles>
CC1(CCCC2(C)C3CCC4CC3(CCC12)CC4=C)C=O

> <MMDid>
19558

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
4-carboxymethylenebut-2-en-4-olide

> <Source_Id>
4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-carboxymethylenebut-2-en-4-olide

> <Canonical_Smiles>
OC(=O)C=C1OC(=O)C=C1

> <MMDid>
19559

> <Molecular_Formula>
C6H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.01096

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
L-2-aminopentanoate
2-Amino-Pentanoic Acid
Norvaline

> <Source_Id>
L-2-AMINOPENTANOIC-ACID
DB03519
DB04185

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
L-2-aminopentanoate

> <Canonical_Smiles>
CCCC(N)C(=O)O

> <MMDid>
19560

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 13  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 24  1  0
 31 33  1  0
 33 34  1  0
M  END
> <Synonyms>
validamycin
validamycin A

> <Source_Id>
VALIDAMYCIN
VALIDAMYCIN-A

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
validamycin

> <Canonical_Smiles>
OCC1CC(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1OC3OC(CO)C(O)C(O)C3O

> <MMDid>
19561

> <Molecular_Formula>
C20H35NO13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.210844

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 13  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
scopolin

> <Source_Id>
SCOPOLIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
scopolin

> <Canonical_Smiles>
COc1cc2C=CC(=O)Oc2cc1OC3OC(CO)C(O)C(O)C3O

> <MMDid>
19562

> <Molecular_Formula>
C16H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.095085

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine

> <Source_Id>
CPD-8545

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine

> <Canonical_Smiles>
CC(=O)NC1C(OCC(N)C(=O)O)OC(CO)C(O)C1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
19563

> <Molecular_Formula>
C17H30N2O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.174793

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 16  1  0
 25 20  1  0
M  END
> <Synonyms>
2-oxindole-3-acetyl-hexose

> <Source_Id>
2-OXINDOLE-3-ACETYL-HEXOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxindole-3-acetyl-hexose

> <Canonical_Smiles>
OCC1OC(OC(=O)CC2C(=O)Nc3ccccc23)C(O)C(O)C1O

> <MMDid>
19564

> <Molecular_Formula>
C16H19NO8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.111069

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 12  1  0
M  END
> <Synonyms>
p-topolin

> <Source_Id>
CPD-6162

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-topolin

> <Canonical_Smiles>
Oc1ccc(CNc2ncnc3NCNc23)cc1

> <MMDid>
19565

> <Molecular_Formula>
C12H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.11201

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
M  CHG  1  18  -1
M  END
> <Synonyms>
glucotropeolin

> <Source_Id>
GLUCOTROPEOLIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glucotropeolin

> <Canonical_Smiles>
OCC1OC(SC(=NOS(=O)(=O)[O-])Cc2ccccc2)C(O)C(O)C1O

> <MMDid>
19566

> <Molecular_Formula>
C14H18NO9S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
408.041752

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
M  END
> <Synonyms>
o-topolin

> <Source_Id>
CPD-6161

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
o-topolin

> <Canonical_Smiles>
Oc1ccccc1CNc2ncnc3NCNc23

> <MMDid>
19567

> <Molecular_Formula>
C12H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.11201

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  2  3
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  3  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  2  3
 19 20  1  0
M  END
> <Synonyms>
taxa-4,11-diene

> <Source_Id>
TAXA-411-DIENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taxa-4,11-diene

> <Canonical_Smiles>
CC1=C2CCC3(C)CCC=C(C)C3CC(CC1)C2(C)C

> <MMDid>
19568

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
M  END
> <Synonyms>
3-cyanopyridine

> <Source_Id>
3-CYANOPYRIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-cyanopyridine

> <Canonical_Smiles>
N#Cc1cccnc1

> <MMDid>
19569

> <Molecular_Formula>
C6H4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.037448

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 16  2  3
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 20  1  0
M  END
> <Synonyms>
4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Source_Id>
CPD-5847

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(CO)C(O)CCC4(C)C3CCC12C

> <MMDid>
19570

> <Molecular_Formula>
C30H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.39673

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  2  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 14  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Synonyms>
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

> <Source_Id>
CPD-5845

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C=O)C3CCC12C

> <MMDid>
19571

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  2  3
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 19  1  0
M  END
> <Synonyms>
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate

> <Source_Id>
CPD-5846

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C(=O)O)C3CCC12C

> <MMDid>
19572

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  3
 17 18  1  0
 18 19  2  3
 19 10  1  0
M  CHG  1  10   1
M  END
> <Synonyms>
1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide

> <Source_Id>
HYDROXY-ETC-METHYLPYRIMIDINIUM

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide

> <Canonical_Smiles>
Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1

> <MMDid>
19573

> <Molecular_Formula>
C14H18N3O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
260.140451

$$$$

  SciTegic01210910592D

107114  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 24  1  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 43  1  0
 49 51  1  0
 51 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 55 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 54  1  0
 64 66  1  0
 66 67  1  0
 40 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 38  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 73  1  0
 70 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 85 87  1  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 90 83  1  0
 89 91  1  0
 91 92  1  0
 84 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
 95100  1  0
100101  1  0
100102  1  0
102103  1  0
102104  1  0
104105  1  0
105 94  1  0
104106  1  0
106107  1  0
M  END
> <Synonyms>
N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-[beta-D-xylosyl-(1,2)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4
)-N-acetyl-beta-D-glucosaminyl}asparagine

> <Source_Id>
N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-[beta-D-xylosyl-(1,2)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4
)-N-acetyl-beta-D-glucosaminyl}asparagine

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5NC(=O)C)C(O)C(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7NC(=O)C)C3OC8OCC(O)C(O)C8O)C(O)C2NC(=O)C)C(CO)OC1NC(=O)CC(N)C(=O)O

> <MMDid>
19574

> <Molecular_Formula>
C59H98N6O42

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
6

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1562.571724

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Synonyms>
calcidiol

> <Source_Id>
CALCIDIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
calcidiol

> <Canonical_Smiles>
CC(CCCC(C)(C)O)C1CCC2CC(=CC=C3CC(O)CCC3=C)CCC12C

> <MMDid>
19575

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 10 13  1  0
 13 14  1  0
M  END
> <Synonyms>
1-(3,4-dimethoxylphenyl)ethane-1,2-diol

> <Source_Id>
CPD-5702

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(3,4-dimethoxylphenyl)ethane-1,2-diol

> <Canonical_Smiles>
COc1ccc(cc1OC)C(O)CO

> <MMDid>
19576

> <Molecular_Formula>
C10H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.08921

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 13 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 11  1  0
M  END
> <Synonyms>
3-alpha-hydroxy-5-beta-androstane-17-one
Aetiocholanolone

> <Source_Id>
3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE
DB02854

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-alpha-hydroxy-5-beta-androstane-17-one

> <Canonical_Smiles>
CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O

> <MMDid>
19577

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 17  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Synonyms>
O-sinapoylglucarolactone

> <Source_Id>
O-SINAPOYLGLUCAROLACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-sinapoylglucarolactone

> <Canonical_Smiles>
COc1cc(C=CC(=O)OCC2OC(=O)C(O)C(O)C2O)cc(OC)c1O

> <MMDid>
19578

> <Molecular_Formula>
C17H20O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.10565

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 20  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
3,6-lactone of 3-hydroxyadinyl-CoA

> <Source_Id>
36-LACTONE-OF-3-HYDROXYADINYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,6-lactone of 3-hydroxyadinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC4CCC(=O)O4

> <MMDid>
19579

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 18  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <Synonyms>
taxuyunnanin C

> <Source_Id>
TAXUYUNNANIN-C

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taxuyunnanin C

> <Canonical_Smiles>
CC(=O)OC1CC(=C2C(CC3(C)CCC(OC(=O)C)C(=C)C3C(OC(=O)C)C1C2(C)C)OC(=O)C)C

> <MMDid>
19580

> <Molecular_Formula>
C28H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.27232

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate

> <Source_Id>
CPD-2021

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate

> <Canonical_Smiles>
CCC1(C)OC1CCC(=CCCC(=CC(=O)O)C)C

> <MMDid>
19581

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate

> <Source_Id>
CPD-2022

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate

> <Canonical_Smiles>
CCCC(NC(C)C(=O)O)C(=O)O

> <MMDid>
19582

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
N-alpha-gamma-L-glutamylhistamine

> <Source_Id>
NALPHA-GAMMA-L-GLUTAMYLHISTAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-alpha-gamma-L-glutamylhistamine

> <Canonical_Smiles>
NC(CCC(=O)NCCc1cnc[nH]1)C(=O)O

> <MMDid>
19583

> <Molecular_Formula>
C10H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.122241

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  2  0
M  END
> <Synonyms>
all-trans-hexaprenyl diphosphate

> <Source_Id>
ALL-TRANS-HEXAPRENYL-DIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-hexaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C

> <MMDid>
19584

> <Molecular_Formula>
C30H52O7P2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.318829

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
2-hydroxysuccinamate

> <Source_Id>
2-HYDROXYSUCCINAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxysuccinamate

> <Canonical_Smiles>
NC(=O)CC(O)C(=O)O

> <MMDid>
19585

> <Molecular_Formula>
C4H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.037509

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  7 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  6  1  0
M  END
> <Synonyms>
alpha-naphthyl acetate

> <Source_Id>
ALPHA-NAPHTHYL-ACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-naphthyl acetate

> <Canonical_Smiles>
CC(=O)Oc1cccc2ccccc12

> <MMDid>
19586

> <Molecular_Formula>
C12H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.06808

$$$$

  SciTegic01210910592D

139141  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 51  1  0
 52 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 64 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 76 78  1  0
 76 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 83 85  1  0
 82 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 89 91  1  0
 89 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 98100  1  0
 95101  1  0
101102  1  0
102103  2  0
102104  1  0
104105  1  0
104106  1  0
106107  1  0
107108  2  0
107109  1  0
109110  1  0
109111  1  0
109112  1  0
112113  1  0
113114  2  0
113115  1  0
115116  1  0
115117  1  0
117118  1  0
118119  2  0
118120  1  0
120121  1  0
120122  1  0
120123  1  0
123124  1  0
124125  2  0
124126  1  0
126127  1  0
127128  1  0
128129  1  0
129130  1  0
130126  1  0
127131  1  0
131132  2  0
131133  1  0
133134  1  0
133135  1  0
133136  1  0
136137  1  0
137138  1  0
137139  2  0
M  END
> <Synonyms>
alamethicin

> <Source_Id>
CPD-6601

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alamethicin

> <Canonical_Smiles>
CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C)C(C)C)C(=O)NC(C)(C)C(=O)N2CCCC2C(C)NC(C(C)C)C(=O)NC(C)(
C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CO)Cc3ccccc3

> <MMDid>
19587

> <Molecular_Formula>
C93H154N22O24

> <H_Count>
154

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
93

> <N_Count>
22

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1963.150638

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Synonyms>
(13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoate

> <Source_Id>
ALPROSTADIL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(13E)-(15S)-11-alpha,15-dihydroxy-9-oxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O

> <MMDid>
19588

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
M  END
> <Synonyms>
pyrazolidine

> <Source_Id>
PYRAZOLIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrazolidine

> <Canonical_Smiles>
C1CNNC1

> <MMDid>
19589

> <Molecular_Formula>
C3H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.068748

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
capsaicin

> <Source_Id>
CAPSAICIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
capsaicin

> <Canonical_Smiles>
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O

> <MMDid>
19590

> <Molecular_Formula>
C18H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.199094

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
M  END
> <Synonyms>
monomethyl proline

> <Source_Id>
CPD-904

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
monomethyl proline

> <Canonical_Smiles>
CN1CCCC1C(=O)O

> <MMDid>
19591

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  8  1  0
M  END
> <Synonyms>
trans-O-hydroxybenzylidenepyruvate

> <Source_Id>
CPDN-385

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-O-hydroxybenzylidenepyruvate

> <Canonical_Smiles>
OC(=O)C(=O)C=Cc1ccccc1O

> <MMDid>
19592

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
M  END
> <Synonyms>
(R)-2-benzylsuccinate

> <Source_Id>
BENZYLSUCCINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(R)-2-benzylsuccinate

> <Canonical_Smiles>
OC(=O)CC(Cc1ccccc1)C(=O)O

> <MMDid>
19593

> <Molecular_Formula>
C11H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.07356

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 21 22  1  0
M  END
> <Synonyms>
beta-D-Gal-1-4-D-Glc

> <Source_Id>
BETA-D-GAL-1-4-D-GLC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-D-Gal-1-4-D-Glc

> <Canonical_Smiles>
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
19594

> <Molecular_Formula>
C11H20O11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.100565

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
acidomycin

> <Source_Id>
CPD-5683

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acidomycin

> <Canonical_Smiles>
OC(=O)CCCCCC1NC(=O)CS1

> <MMDid>
19595

> <Molecular_Formula>
C9H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.077265

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  8  1  0
  9 12  1  0
  4 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
cilastatin

> <Source_Id>
CILASTATIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cilastatin

> <Canonical_Smiles>
CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)O

> <MMDid>
19596

> <Molecular_Formula>
C16H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.156244

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  9  1  0
M  END
> <Synonyms>
cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene

> <Source_Id>
CIS-12-DIHYDROXY-12-DIHYDRODIBENZOTHIO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene

> <Canonical_Smiles>
OC1C=Cc2sc3ccccc3c2C1O

> <MMDid>
19597

> <Molecular_Formula>
C12H10O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.040151

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14  5  1  0
M  END
> <Synonyms>
5-hydroxy-coniferyl-alcohol

> <Source_Id>
5-HYDROXY-CONIFERYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-coniferyl-alcohol

> <Canonical_Smiles>
COc1cc(C=CCO)cc(O)c1O

> <MMDid>
19598

> <Molecular_Formula>
C10H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07356

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
2,4,6-trioxoheptanoate

> <Source_Id>
CPD-617

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4,6-trioxoheptanoate

> <Canonical_Smiles>
CC(=O)CC(=O)CC(=O)C(=O)O

> <MMDid>
19599

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
M  END
> <Synonyms>
polyvinyl alcohol

> <Source_Id>
POLYVINYL-ALCOHOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
polyvinyl alcohol

> <Canonical_Smiles>
OC=C

> <MMDid>
19600

> <Molecular_Formula>
C2H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.026215

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  6  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Synonyms>
sinapate

> <Source_Id>
SINAPATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sinapate

> <Canonical_Smiles>
COc1cc(C=CC(=O)O)cc(OC)c1O

> <MMDid>
19601

> <Molecular_Formula>
C11H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.068475

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 14  2  3
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 15  1  0
M  END
> <Synonyms>
indole-3-acetyl-glu

> <Source_Id>
INDOLE-3-ACETYL-GLU

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetyl-glu

> <Canonical_Smiles>
OC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
19602

> <Molecular_Formula>
C15H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.105923

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  6  2  3
 15 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 17 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 27  1  0
 39 41  1  0
 41  5  1  0
 41 42  2  0
M  END
> <Synonyms>
baccatin III

> <Source_Id>
BACCATIN-III

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
baccatin III

> <Canonical_Smiles>
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(=O)C)C2C(OC(=O)c4ccccc4)C5(O)CC(O)C(=C1C5(C)C)C

> <MMDid>
19603

> <Molecular_Formula>
C31H38O11

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.241415

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 29  1  0
 34 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  3
 43 36  1  0
M  END
> <Synonyms>
UDP-N-acetyl-D-galactosamine 4-sulfate

> <Source_Id>
UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OS(=O)(=O)O)C(CO)OC1OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O

> <MMDid>
19604

> <Molecular_Formula>
C17H27N3O20P2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.038392

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 51  2  3
M  END
> <Synonyms>
6-oxocyclohex-1-ene-1-carboxyl-CoA

> <Source_Id>
6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-oxocyclohex-1-ene-1-carboxyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O

> <MMDid>
19605

> <Molecular_Formula>
C28H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.151995

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  2  3
  8  9  1  0
  9 10  2  3
 10  2  1  0
M  CHG  2   5   1   6  -1
M  END
> <Synonyms>
3-nitrotoluene

> <Source_Id>
3-NITROTOLUENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitrotoluene

> <Canonical_Smiles>
Cc1cccc(c1)[N+](=O)[O-]

> <MMDid>
19606

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17  5  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 20  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Synonyms>
4-deoxy-beta-D-gluc-4-enuronosyl-(1,4)-N-acetyl-D-galactosamine 4-sulfate

> <Source_Id>
4-DEOXY-BETA-ETCETERA-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-deoxy-beta-D-gluc-4-enuronosyl-(1,4)-N-acetyl-D-galactosamine 4-sulfate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)O)C1OC2OC(=CC(O)C2O)C(=O)O

> <MMDid>
19607

> <Molecular_Formula>
C14H21NO14S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.06828

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
sulfoethylcysteine

> <Source_Id>
CPD-467

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sulfoethylcysteine

> <Canonical_Smiles>
NC(CSCCS(=O)(=O)O)C(=O)O

> <MMDid>
19608

> <Molecular_Formula>
C5H11NO5S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.007866

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  4 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 12  2  3
 19  2  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 15  1  0
 27 28  2  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <Synonyms>
anhydrotetracycline

> <Source_Id>
ANHYDROTETRACYCLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
anhydrotetracycline

> <Canonical_Smiles>
CN(C)C1C2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)C2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
19609

> <Molecular_Formula>
C22H22N2O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.142703

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
M  END
> <Synonyms>
(Z)-2-methylpropanal-oxime
(E)-2-methylpropanal-oxime

> <Source_Id>
CPD-4861
2-METHYLPROPANAL-OXIME

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(Z)-2-methylpropanal-oxime

> <Canonical_Smiles>
CC(C)C=NO

> <MMDid>
19610

> <Molecular_Formula>
C4H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.068414

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
N-hydroxyvaline

> <Source_Id>
CPD-4862

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-hydroxyvaline

> <Canonical_Smiles>
CC(C)C(NO)C(=O)O

> <MMDid>
19611

> <Molecular_Formula>
C5H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.073894

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Synonyms>
N,N-dihydroxyvaline

> <Source_Id>
CPD-4863

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-dihydroxyvaline

> <Canonical_Smiles>
CC(C)C(N(O)O)C(=O)O

> <MMDid>
19612

> <Molecular_Formula>
C5H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.068809

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  CHG  1   3  -1
M  END
> <Synonyms>
sodium diethyldithiocarbamate

> <Source_Id>
DIETHYLDITHIOCARBAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sodium diethyldithiocarbamate

> <Canonical_Smiles>
NC(=S)[S-]

> <MMDid>
19613

> <Molecular_Formula>
CH2NS2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
91.962317

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  6  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 11  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 16  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 21  1  0
M  END
> <Synonyms>
hopan-22-ol

> <Source_Id>
HOPAN-22-OL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hopan-22-ol

> <Canonical_Smiles>
CC(C)(O)C1CCC2(C)C1CCC3(C)C2CCC4C5(C)CCCC(C)(C)C5CCC34C

> <MMDid>
19614

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 16  2  3
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 20  1  0
M  END
> <Synonyms>
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol

> <Source_Id>
44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-5alpha-cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

> <MMDid>
19615

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
bacimethrin

> <Source_Id>
BACIMETHRIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bacimethrin

> <Canonical_Smiles>
COc1ncc(CO)c(N)n1

> <MMDid>
19616

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 11  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 12  1  0
M  END
> <Synonyms>
EHNA

> <Source_Id>
EHNA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
EHNA

> <Canonical_Smiles>
CCCCCCC(C(C)O)n1cnc2c(N)ncnc12

> <MMDid>
19617

> <Molecular_Formula>
C14H23N5O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.19026

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  9  1  0
M  END
> <Synonyms>
9-mercaptodethiobiotin

> <Source_Id>
CPD-5662

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-mercaptodethiobiotin

> <Canonical_Smiles>
OC(=O)CCCCCC1NC(=O)NC1CS

> <MMDid>
19618

> <Molecular_Formula>
C10H18N2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.103814

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Synonyms>
(E)-3,7-dimethylocta-1,6-dien-3,8-diol

> <Source_Id>
E-37-DIMETHYLOCTA-16-DIEN-38-DIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-3,7-dimethylocta-1,6-dien-3,8-diol

> <Canonical_Smiles>
CC(=CCCC(C)(O)C=C)CO

> <MMDid>
19619

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  4  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 19 13  1  0
 19 21  1  0
 21 11  2  3
 21  6  1  0
M  END
> <Synonyms>
morphinone

> <Source_Id>
MORPHINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
morphinone

> <Canonical_Smiles>
CN1CCC23C4C=CC(=O)C2Oc5c(O)ccc(CC14)c35

> <MMDid>
19620

> <Molecular_Formula>
C17H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.120844

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 12  1  0
 19 21  1  0
 21 22  1  0
M  CHG  1   3   1
M  END
> <Synonyms>
O-sinapoylcholine

> <Source_Id>
O-SINAPOYLCHOLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-sinapoylcholine

> <Canonical_Smiles>
COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O

> <MMDid>
19621

> <Molecular_Formula>
C16H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
310.165998

$$$$

  SciTegic01210910592D

 92 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 42 44  1  0
  7 45  1  0
 45 46  1  0
 46  2  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 45  2  3
 49 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 54 48  1  0
 51 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 59 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 66 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 72  1  0
 73 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 87 89  1  0
 86 90  1  0
 90 91  1  0
 90 92  1  0
M  END
> <Synonyms>
actinomycinate

> <Source_Id>
CPD-4681

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
actinomycinate

> <Canonical_Smiles>
CC(C)C(NC(=O)C(NC(=O)C1=C(N)C(=O)C(=C2Oc3c(C)ccc(C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(O)N4CCCC4C(O)N(C)CC(O)N(C)C(C(C)C)C(O)O)c3N=C12)C)C(C)O)C(O)N5CCCC5C(O)N(C)CC(O)N(C)C(C(C)C)C(O)O

> <MMDid>
19622

> <Molecular_Formula>
C62H106N12O18

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
12

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1306.774808

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <Synonyms>
leupeptin

> <Source_Id>
LEUPEPTIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
leupeptin

> <Canonical_Smiles>
CC(C)CC(NC(CCCNC(=N)N)C=O)C(=O)NC(=O)C(CC(C)C)NC(=O)C

> <MMDid>
19623

> <Molecular_Formula>
C20H38N6O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.295454

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 18  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 25  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  2  3
 34 26  1  0
M  END
> <Synonyms>
lipoyl-AMP

> <Source_Id>
LIPOYL-AMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lipoyl-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OC(=O)CCCCC4CCSS4)C(O)C3O

> <MMDid>
19624

> <Molecular_Formula>
C18H26N5O8PS2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.096044

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  2  3
  9 12  1  0
 12 13  1  0
 12 14  1  0
M  END
> <Synonyms>
cis-2,3-dihydroxy-2,3-dihydro-p-cumate

> <Source_Id>
CPD-1005

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-2,3-dihydroxy-2,3-dihydro-p-cumate

> <Canonical_Smiles>
CC(C)C1=CC=C(C(O)C1O)C(=O)O

> <MMDid>
19625

> <Molecular_Formula>
C10H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.08921

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
M  END
> <Synonyms>
2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate

> <Source_Id>
CPD-1007

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate

> <Canonical_Smiles>
CC(C)C(=O)C=CC(=C(O)C(=O)O)C(=O)O

> <MMDid>
19626

> <Molecular_Formula>
C10H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.06339

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
2-hydroxy-6-oxo-7-methyl-octa-2,4-dienoate

> <Source_Id>
CPD-1008

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-6-oxo-7-methyl-octa-2,4-dienoate

> <Canonical_Smiles>
CC(C)C(=O)C=CC=C(O)C(=O)O

> <MMDid>
19627

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 12  1  0
M  END
> <Synonyms>
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

> <Source_Id>
34-DIHYDROXY-910-SECOANDROSTA-13510

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

> <Canonical_Smiles>
Cc1ccc(O)c(O)c1CCC2C3CCC(=O)C3(C)CCC2=O

> <MMDid>
19628

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
M  END
> <Synonyms>
undecaprenyl group

> <Source_Id>
undecaprenyl

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
undecaprenyl group

> <Canonical_Smiles>
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
19629

> <Molecular_Formula>
C55H90

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.70425

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 19  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
2,4-dichlorobenzoyl-CoA

> <Source_Id>
24-DICHLOROBENZOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-dichlorobenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4Cl

> <MMDid>
19630

> <Molecular_Formula>
C28H38Cl2N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
939.06348542

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Synonyms>
5-aminoimidazole ribonucleotide

> <Source_Id>
5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-aminoimidazole ribonucleotide

> <Canonical_Smiles>
Nc1cncn1C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
19631

> <Molecular_Formula>
C8H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.056939

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
  1 17  1  0
M  END
> <Synonyms>
CPPU

> <Source_Id>
CPD-5481

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CPPU

> <Canonical_Smiles>
Clc1cc(NC(=O)Nc2ccccc2)ccn1

> <MMDid>
19632

> <Molecular_Formula>
C12H10ClN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.05123971

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
  1 17  1  0
 17 18  1  0
M  END
> <Synonyms>
methoxy-PU

> <Source_Id>
CPD-5482

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methoxy-PU

> <Canonical_Smiles>
COc1cc(NC(=O)Nc2ccccc2)ccn1

> <MMDid>
19633

> <Molecular_Formula>
C13H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.100777

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 11  1  0
  1 18  1  0
M  END
> <Synonyms>
F-PU

> <Source_Id>
CPD-5483

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
F-PU

> <Canonical_Smiles>
Fc1cccc(NC(=O)Nc2ccnc(Cl)c2)c1

> <MMDid>
19634

> <Molecular_Formula>
C12H9ClFN3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.04181791

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  CHG  1  19  -1
M  END
> <Synonyms>
N5-carboxyaminoimidazole ribonucleotide

> <Source_Id>
CPD0-181

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N5-carboxyaminoimidazole ribonucleotide

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cncc2NC(=O)[O-]

> <MMDid>
19635

> <Molecular_Formula>
C9H13N3O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
338.038395

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  6  1  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
M  END
> <Synonyms>
me-iP

> <Source_Id>
CPD-5484

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
me-iP

> <Canonical_Smiles>
CC(CC=C(C)C)c1ncnc2[nH]cnc12

> <MMDid>
19636

> <Molecular_Formula>
C12H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.137496

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  6 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 23  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 35  1  0
 41 43  2  0
M  CHG  2  20  -1  32  -1
M  END
> <Synonyms>
(3Z)-phytochromobilin

> <Source_Id>
3Z-PHYTOCHROMOBILIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(3Z)-phytochromobilin

> <Canonical_Smiles>
CC=C1C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)[O-])C)c(CCC(=O)[O-])c2C

> <MMDid>
19637

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
582.246738

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
(E)-3-(methoxycarbonyl)pent-2-enedioate

> <Source_Id>
MONOMETHYL-ESTER-OF-TRANS-ACONITATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-3-(methoxycarbonyl)pent-2-enedioate

> <Canonical_Smiles>
COC(=O)C(=CC(=O)O)CC(=O)O

> <MMDid>
19638

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  2  3
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 12 13  2  3
 13  5  1  0
 11 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18  1  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  2  3
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <Synonyms>
berberine

> <Source_Id>
BERBERINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
berberine

> <Canonical_Smiles>
COc1ccc2C=C3c4cc5OCOc5cc4CCN3=Cc2c1OC

> <MMDid>
19639

> <Molecular_Formula>
C20H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.123584

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  3  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 12  1  0
  5 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 22  1  0
 28 29  1  0
 29 30  1  0
 24 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 35 23  1  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <Synonyms>
7-O-methylvitexin 2''-O-beta-L-rhamnoside

> <Source_Id>
7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-O-methylvitexin 2''-O-beta-L-rhamnoside

> <Canonical_Smiles>
COc1cc(O)c2C(=O)C=C(Oc2c1C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)c5ccc(O)cc5

> <MMDid>
19640

> <Molecular_Formula>
C28H32O14

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.17921

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
3-hydroxy-cis,cis-muconate

> <Source_Id>
3-HYDROXY-CISCIS-MUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C=CC(=CC(=O)O)O

> <MMDid>
19641

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
M  END
> <Synonyms>
4,5-dihydroxy-2,3-pentanedione

> <Source_Id>
DIHYDROXYPENTANEDIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,5-dihydroxy-2,3-pentanedione

> <Canonical_Smiles>
CC(=O)C(=O)C(O)CO

> <MMDid>
19642

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  2  1  0
M  CHG  2   4   1   5  -1
M  END
> <Synonyms>
2-nitrotoluene

> <Source_Id>
2-NITROTOLUENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-nitrotoluene

> <Canonical_Smiles>
Cc1ccccc1[N+](=O)[O-]

> <MMDid>
19643

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 27  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  2  3
 51 42  1  0
 50 52  1  0
 52  3  2  3
 52 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 42 59  1  0
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Synonyms>
hydrogenobyrinate

> <Source_Id>
CPD-687

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydrogenobyrinate

> <Canonical_Smiles>
CC1=C2NC(C(CC(=O)O)C2(C)CCC(=O)O)C3(C)N=C(C(CCC(=O)O)C3(C)CC(=O)O)C(=C4N=C(C=C5N=C1C(CCC(=O)O)C5(C)C)C(CCC(=O)O)C4(C)CC(=O)O)C

> <MMDid>
19644

> <Molecular_Formula>
C45H60N4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.410606

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
trans-2,3-dehydroadipyl-coA

> <Source_Id>
TRANS-23-DEHYDROADIPYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-2,3-dehydroadipyl-coA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCCC(=O)O

> <MMDid>
19645

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910592D

 40 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 14  2  3
 20 21  1  0
 21 22  2  3
 22 12  1  0
 22  4  1  0
 21 23  1  0
 23 24  2  3
 24  3  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 18  1  0
 26 28  2  0
 16 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 15  2  3
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 13  1  0
 37 38  1  0
 38 39  1  0
 39 10  1  0
 38 40  2  0
M  END
> <Synonyms>
xanthoaphin

> <Source_Id>
XANTHOAPHIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthoaphin

> <Canonical_Smiles>
CC1OC(C)c2c(O)c3C(=O)CC4(O)OC5C(C)OC(C)c6c(O)c7C(=O)CC8(O)OC1c2c9c8c7c(c56)c4c39

> <MMDid>
19646

> <Molecular_Formula>
C30H26O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.1526

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12  4  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  8  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 16  1  0
M  END
> <Synonyms>
10-deoxysarpagine

> <Source_Id>
10-DEOXYSARPAGINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
10-deoxysarpagine

> <Canonical_Smiles>
CC=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3CO

> <MMDid>
19647

> <Molecular_Formula>
C19H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.173213

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 16  2  3
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
M  END
> <Synonyms>
5,7,24(28)-ergostatrienol
5-dehydro episterol

> <Source_Id>
572428-ERGOSTATRIENOL
CPD-700

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
5,7,24(28)-ergostatrienol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19648

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
2,5-dichloro-cis,cis-muconate

> <Source_Id>
25-DICHLORO-CISCIS-MUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-dichloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C(=CC=C(Cl)C(=O)O)Cl

> <MMDid>
19649

> <Molecular_Formula>
C6H4Cl2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.94866542

$$$$

  SciTegic01210910592D

 31 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 18  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 22  1  0
M  END
> <Synonyms>
(20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol

> <Source_Id>
20S22S25S-2225-EPOXYFUROST

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol

> <Canonical_Smiles>
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC16CCC(C)(CO)O6

> <MMDid>
19650

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <Synonyms>
alaninamide

> <Source_Id>
CPD-7692

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alaninamide

> <Canonical_Smiles>
CC(N)C(=O)N

> <MMDid>
19651

> <Molecular_Formula>
C3H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.063663

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
M  END
> <Synonyms>
glycinamide
glycinamide
Glycinamid

> <Source_Id>
CPD-7691
GLYCINAMIDE
DB03636

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
glycinamide

> <Canonical_Smiles>
NCC(=O)N

> <MMDid>
19652

> <Molecular_Formula>
C2H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.048013

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
meso-2,6-diamino-3-hydroxypimelate

> <Source_Id>
CPD-7690

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
meso-2,6-diamino-3-hydroxypimelate

> <Canonical_Smiles>
NC(CCC(O)C(N)C(=O)O)C(=O)O

> <MMDid>
19653

> <Molecular_Formula>
C7H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.090273

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
hydroxy-lysine

> <Source_Id>
CPD-7689

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxy-lysine

> <Canonical_Smiles>
NC(O)CCCC(N)C(=O)O

> <MMDid>
19654

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
threo-3-hydroxy-glutamate

> <Source_Id>
CPD-7688

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
threo-3-hydroxy-glutamate

> <Canonical_Smiles>
NC(C(O)CC(=O)O)C(=O)O

> <MMDid>
19655

> <Molecular_Formula>
C5H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.048074

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
L-lysine-p-nitroanilide

> <Source_Id>
CPD-7684

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-lysine-p-nitroanilide

> <Canonical_Smiles>
NCCCCC(N)C(=O)Nc1ccc(cc1)N(=O)O

> <MMDid>
19656

> <Molecular_Formula>
C12H19N4O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.145716

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18  1  1  0
 17 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 16  1  0
  1 25  2  0
M  END
> <Synonyms>
4-O-methyl-DIBOA-Glc

> <Source_Id>
CPD-6627

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-O-methyl-DIBOA-Glc

> <Canonical_Smiles>
CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)Oc3ccccc13

> <MMDid>
19657

> <Molecular_Formula>
C15H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.105984

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 11  1  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22  3  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 23  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  2  3
 32 33  1  0
 33 34  2  3
 34 24  1  0
M  END
> <Synonyms>
puromycin

> <Source_Id>
PUROMYCIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
puromycin

> <Canonical_Smiles>
COc1ccc(CC(N)C(=O)NC2C(CO)OC(C2O)n3cnc4c(ncnc34)N(C)C)cc1

> <MMDid>
19658

> <Molecular_Formula>
C22H29N7O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.223018

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 13  1  0
 22 23  1  0
M  CHG  1  11   1
M  END
> <Synonyms>
glucosaminyl-inositol

> <Source_Id>
CPD1G-0

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glucosaminyl-inositol

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C([N+])C(O)C1O

> <MMDid>
19659

> <Molecular_Formula>
C12H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
339.117098

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Synonyms>
N4-(beta-N-acetyl-D-glucosaminyl)-L-asparagine

> <Source_Id>
ACETYL-ETCETERA-L-ASPARAGINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-(beta-N-acetyl-D-glucosaminyl)-L-asparagine

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1NC(=O)CC(N)C(=O)O

> <MMDid>
19660

> <Molecular_Formula>
C12H21N3O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.132867

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  2  3
 22  9  1  0
M  END
> <Synonyms>
olomoucine
Olomoucine

> <Source_Id>
CPD-5442
DB02116

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
olomoucine

> <Canonical_Smiles>
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12

> <MMDid>
19661

> <Molecular_Formula>
C15H18N6O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.154209

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  3
 35 25  1  0
 35  9  1  0
 34 36  1  0
 36 37  1  0
 36  7  2  3
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 11 43  2  3
 43 44  1  0
 43 45  1  0
 45 46  2  3
 46  9  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 51 45  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 47 57  2  3
 57 58  1  0
 58  8  2  3
 58 59  1  0
 59  2  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
M  CHG  1   9   2
M  END
> <Synonyms>
cob(II)yrinate a,c-diamide

> <Source_Id>
CPD-689

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cob(II)yrinate a,c-diamide

> <Canonical_Smiles>
CC1=C2N3C(C(CC(=O)O)C2(C)CCC(=O)O)C4(C)N5=C(C(CCC(=O)O)C4(C)CC(=O)N)C(=C6N7=C(C=C8N(=C1C(CCC(=O)O)C8(C)C)[Co+2]357)C(CCC(=O)O)C6(C)CC(=O)N)C

> <MMDid>
19662

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
936.3690472

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 16  1  0
 25 26  1  0
M  END
> <Synonyms>
1-D-myo-inosityl-2-acetamido-2-deoxy-alpha-D-glucopyranoside

> <Source_Id>
CPD1G-1

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-D-myo-inosityl-2-acetamido-2-deoxy-alpha-D-glucopyranoside

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O

> <MMDid>
19663

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 98104  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 10  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 24  1  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 43  1  0
 49 51  1  0
 51 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 55 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 54  1  0
 64 66  1  0
 66 67  1  0
 40 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 71 38  1  0
 71 72  1  0
 70 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 74  1  0
 80 82  1  0
 82 83  1  0
 75 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 86 91  1  0
 91 92  1  0
 91 93  1  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 96 85  1  0
 95 97  1  0
 97 98  1  0
M  END
> <Synonyms>
N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-N-acetyl-beta-D-gluco
saminyl}asparagine

> <Source_Id>
N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-{N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,3)-[N-acetyl-beta-D-glucosaminyl-(1,2)-alpha-D-mannosyl-(1,6)]-beta-D-mannosyl-(1,4)-N-acetyl-beta-D-glucosaminyl-(1,4)-N-acetyl-beta-D-gluco
saminyl}asparagine

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5NC(=O)C)C(O)C(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7NC(=O)C)C3O)C(O)C2NC(=O)C)C(CO)OC1NC(=O)CC(N)C(=O)O

> <MMDid>
19664

> <Molecular_Formula>
C54H90N6O38

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
6

> <O_Count>
38

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1430.529464

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Synonyms>
phytyl monophosphate

> <Source_Id>
CPD-7025

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phytyl monophosphate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCOP(=O)(O)O)C

> <MMDid>
19665

> <Molecular_Formula>
C20H41O4P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.274247

$$$$

  SciTegic01210910592D

 45 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 11  2  3
 21 23  2  3
 23 17  1  0
 23 13  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 31 34  2  3
 34 14  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 13  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40  2  1  0
 40 12  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 41 44  2  3
 44 45  1  0
 44 36  1  0
M  END
> <Synonyms>
131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester

> <Source_Id>
13-HYDROXY-MAGNESIUM-PROTOPORP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester

> <Canonical_Smiles>
COC(=O)CC(O)C1=C(C)C2=CC3=N4C(=Cc5c(C=C)c(C)c6C=C7C(=C(CCC(=O)O)C8=N7[Mg]4(N2C1=C8)n56)C)C(=C3C=C)C

> <MMDid>
19666

> <Molecular_Formula>
C35H34MgN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.157389

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  2  0
  7 11  1  0
 11 12  2  3
 12  1  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Synonyms>
dinitrophenylhydrazine

> <Source_Id>
DINITROPHENYLHYDRAZINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dinitrophenylhydrazine

> <Canonical_Smiles>
NNc1ccc(cc1N(=O)=O)N(=O)=O

> <MMDid>
19667

> <Molecular_Formula>
C6H6N4O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.038906

$$$$

  SciTegic01210910592D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 27  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  2  3
 51 42  1  0
 50 52  1  0
 52  3  2  3
 52 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 42 59  1  0
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Synonyms>
hydrogenobyrinate a,c-diamide

> <Source_Id>
CPD-688

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydrogenobyrinate a,c-diamide

> <Canonical_Smiles>
CC1=C2NC(C(CC(=O)O)C2(C)CCC(=O)O)C3(C)N=C(C(CCC(=O)O)C3(C)CC(=O)N)C(=C4N=C(C=C5N=C1C(CCC(=O)O)C5(C)C)C(CCC(=O)O)C4(C)CC(=O)N)C

> <MMDid>
19668

> <Molecular_Formula>
C45H62N6O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.442574

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
N-3-oxalyl-L-2,3-diaminopropanoate

> <Source_Id>
N3-OXALYL-L-23-DIAMINOPROPANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-3-oxalyl-L-2,3-diaminopropanoate

> <Canonical_Smiles>
NC(CNC(=O)C(=O)O)C(=O)O

> <MMDid>
19669

> <Molecular_Formula>
C5H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.043323

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 11  2  3
 15  1  1  0
  1 16  2  0
M  END
> <Synonyms>
3-isobutyl-1-methylxanthine

> <Source_Id>
CPD-5461

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-isobutyl-1-methylxanthine

> <Canonical_Smiles>
CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12

> <MMDid>
19670

> <Molecular_Formula>
C10H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.111676

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
M  END
> <Synonyms>
4-methylresorcinol

> <Source_Id>
4-METHYLRESORCINOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-methylresorcinol

> <Canonical_Smiles>
Cc1ccc(O)cc1O

> <MMDid>
19671

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10  3  2  3
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  2  3
 18  1  1  0
 17 19  1  0
M  END
> <Synonyms>
1,3,5,6-tetrahydroxyxanthone

> <Source_Id>
CPD-6886

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3,5,6-tetrahydroxyxanthone

> <Canonical_Smiles>
Oc1cc(O)c2C(=O)c3ccc(O)c(O)c3Oc2c1

> <MMDid>
19672

> <Molecular_Formula>
C13H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.03209

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16  7  1  0
 16 18  1  0
 15  7  1  0
 14 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 12  1  0
 30 23  1  0
M  END
> <Synonyms>
phorbol 13-butanoate

> <Source_Id>
PHORBOL-13-BUTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phorbol 13-butanoate

> <Canonical_Smiles>
CCCC(=O)OC12C(O)C(C)C3(O)C(C=C(C)CC4(O)C3C=C(C)C4=O)C1C2(C)C

> <MMDid>
19673

> <Molecular_Formula>
C24H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.23554

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
9-cis,11-trans-octadecadienoate

> <Source_Id>
9-CIS11-TRANS-OCTADECADIENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9-cis,11-trans-octadecadienoate

> <Canonical_Smiles>
CCCCCCC=CC=CCCCCCCCC(=O)O

> <MMDid>
19674

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  8  1  0
M  END
> <Synonyms>
S-(4-bromophenyl)-L-cysteine

> <Source_Id>
S-4-BROMOPHENYL-L-CYSTEINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-(4-bromophenyl)-L-cysteine

> <Canonical_Smiles>
NC(CSc1ccc(Br)cc1)C(=O)O

> <MMDid>
19675

> <Molecular_Formula>
C9H10BrNO2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.9615626

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
Cys-Gly

> <Source_Id>
CYS-GLY

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cys-Gly

> <Canonical_Smiles>
NC(CS)C(=O)NCC(=O)O

> <MMDid>
19676

> <Molecular_Formula>
C5H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.041214

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  7  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24  6  1  0
 24 25  1  0
M  END
> <Synonyms>
lupiwighteone

> <Source_Id>
CPD-6721

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lupiwighteone

> <Canonical_Smiles>
CC(=CCc1c(O)cc(O)c2C(=O)C(=COc12)c3ccc(O)cc3)C

> <MMDid>
19677

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 13  2  3
 17 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 16  1  0
M  END
> <Synonyms>
isowighteone

> <Source_Id>
CPD-6722

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isowighteone

> <Canonical_Smiles>
CC(=CCc1cc(ccc1O)C2=COc3cc(O)cc(O)c3C2=O)C

> <MMDid>
19678

> <Molecular_Formula>
C20H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.115425

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
3-methyl-4-cis-hydroxy-2-butenal
3-methyl-4-trans-hydroxy-2-butenal

> <Source_Id>
CPD-4482
CPD-4483

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
3-methyl-4-cis-hydroxy-2-butenal

> <Canonical_Smiles>
CC(=CC=O)CO

> <MMDid>
19679

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  2  3
  7  8  1  0
  8  9  2  3
  9  1  1  0
  1 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
1,3-dinitrobenzene

> <Source_Id>
13-DINITROBENZENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,3-dinitrobenzene

> <Canonical_Smiles>
ON(=O)c1cccc(c1)N(=O)O

> <MMDid>
19680

> <Molecular_Formula>
C6H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.032758

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Synonyms>
ribose-1,5-bisphosphate

> <Source_Id>
RIBOSE-15-BISPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ribose-1,5-bisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)OC1COP(=O)(O)O

> <MMDid>
19681

> <Molecular_Formula>
C5H12O11P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.985489

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
cystamine

> <Source_Id>
CYSTAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cystamine

> <Canonical_Smiles>
NCCSSCCN

> <MMDid>
19682

> <Molecular_Formula>
C4H12N2S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.04419

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
4-hydroxymuconic semialdehyde

> <Source_Id>
4-HYDROXYMUCONIC-SEMIALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxymuconic semialdehyde

> <Canonical_Smiles>
OC(=O)C=CC(=CC=O)O

> <MMDid>
19683

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
(5Z,9E,11Z,14Z)-(8R)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

> <Source_Id>
5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,9E,11Z,14Z)-(8R)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)OO

> <MMDid>
19684

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 19  2  3
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 35  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 37 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 46  1  0
 48 51  1  0
 51 52  1  0
 51 53  2  3
 53 54  1  0
 54 55  2  3
 55 47  1  0
M  END
> <Synonyms>
thiophene-2-carbonyl-CoA

> <Source_Id>
THIOPHENE-2-CARBONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiophene-2-carbonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4cccs4

> <MMDid>
19685

> <Molecular_Formula>
C26H38N7O17P3S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.097851

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
L-glutamate-5-phosphate

> <Source_Id>
L-GLUTAMATE-5-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-glutamate-5-phosphate

> <Canonical_Smiles>
NC(CCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
19686

> <Molecular_Formula>
C5H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.019491

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <Synonyms>
(E)-2-(methoxycarbonylmethyl)butenedioate

> <Source_Id>
E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(E)-2-(methoxycarbonylmethyl)butenedioate

> <Canonical_Smiles>
COC(=O)CC(=CC(=O)O)C(=O)O

> <MMDid>
19687

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 13  1  0
 22 23  1  0
M  END
> <Synonyms>
6-(alpha-D-glucosaminyl)-1D-myo-inositol
Glucosaminyl-(Alpha-6)-D-Myo-Inositol

> <Source_Id>
6-ALPHA-D-GLUCOSAMINYL-1D-MYO-INOSIT
DB03779

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
6-(alpha-D-glucosaminyl)-1D-myo-inositol

> <Canonical_Smiles>
NC1C(O)C(O)C(CO)OC1OC2C(O)C(O)C(O)C(O)C2O

> <MMDid>
19688

> <Molecular_Formula>
C12H23NO10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.132199

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
N-carbamoyl-D-alanine
N-Carbamoyl-Alanine

> <Source_Id>
N-CARBAMOYL-D-ALANINE
DB04048

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-carbamoyl-D-alanine

> <Canonical_Smiles>
CC(NC(=O)N)C(=O)O

> <MMDid>
19689

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  3  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 15 16  1  0
M  END
> <Synonyms>
D-hamamelose 2'-phosphate

> <Source_Id>
D-HAMAMELOSE-2-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-hamamelose 2'-phosphate

> <Canonical_Smiles>
OCC1(OP(=O)(O)O)C(O)OCC(O)C1O

> <MMDid>
19690

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  6  8  2  3
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  2  3
 18 19  1  0
 19  1  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
4,21-dehydrogeissoschizine

> <Source_Id>
421-DEHYDROGEISSOSCHIZINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,21-dehydrogeissoschizine

> <Canonical_Smiles>
COC(=O)C(C=O)C1CC2c3[nH]c4ccccc4c3CC[N+]2=CC1=CC

> <MMDid>
19691

> <Molecular_Formula>
C21H23N2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
351.171417

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
9,10,18-trihydroxystearate
LMFA01050103

> <Source_Id>
91018-TRIHYDROXYSTEARATE
LMFA01050103

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
9,10,18-trihydroxystearate

> <Canonical_Smiles>
OCCCCCCCCC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
19692

> <Molecular_Formula>
C18H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.256275

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
2-oxindole-3-acetate

> <Source_Id>
2-OXINDOLE-3-ACETIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxindole-3-acetate

> <Canonical_Smiles>
[O-]C(=O)CC1C(=O)Nc2ccccc12

> <MMDid>
19693

> <Molecular_Formula>
C10H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
190.04987

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
rhizobactin 1021 core

> <Source_Id>
CPD-1024

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rhizobactin 1021 core

> <Canonical_Smiles>
CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
19694

> <Molecular_Formula>
C11H18N2O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.106318

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
(9Z,12Z)-(11S)-11-hydroperoxyoctadeca-9,12-dienoate

> <Source_Id>
CPD-7114

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,12Z)-(11S)-11-hydroperoxyoctadeca-9,12-dienoate

> <Canonical_Smiles>
CCCCCC=CC(OO)C=CCCCCCCCC(=O)O

> <MMDid>
19695

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Synonyms>
rhizobactin 1021

> <Source_Id>
CPD-1021

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
rhizobactin 1021

> <Canonical_Smiles>
CCCCCC=CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)C)C(=O)O

> <MMDid>
19696

> <Molecular_Formula>
C22H38N4O9

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.263881

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Synonyms>
N4-hydroxy-1-aminopropane

> <Source_Id>
CPD-1022

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-hydroxy-1-aminopropane

> <Canonical_Smiles>
NCCCNO

> <MMDid>
19697

> <Molecular_Formula>
C3H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.079313

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
N4-acetyl-N4-hydroxy-1-aminopropane

> <Source_Id>
CPD-1023

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N4-acetyl-N4-hydroxy-1-aminopropane

> <Canonical_Smiles>
CC(=O)N(O)CCCN

> <MMDid>
19698

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  3
 11  3  1  0
M  CHG  2   7   1   8  -1
M  END
> <Synonyms>
4-nitrobenzaldehyde

> <Source_Id>
CPD-703

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-nitrobenzaldehyde

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(C=O)cc1

> <MMDid>
19699

> <Molecular_Formula>
C7H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.026944

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  2  3
 15 16  1  0
 16  7  1  0
 16 17  2  3
 17 18  1  0
 18  5  2  3
M  END
> <Synonyms>
albendazole
Albendazole

> <Source_Id>
ALBENDAZOLE
DB00518

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
albendazole

> <Canonical_Smiles>
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1

> <MMDid>
19700

> <Molecular_Formula>
C12H15N3O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.088498

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  2  0
 35 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 44  1  0
 46 49  1  0
 49 50  1  0
 49 51  2  3
 51 52  1  0
 52 53  2  3
 53 45  1  0
M  END
> <Synonyms>
oxalyl-CoA

> <Source_Id>
COA-OXALATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
oxalyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)O

> <MMDid>
19701

> <Molecular_Formula>
C23H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.09996

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 21  1  0
 28 30  1  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 42  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 44 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 53  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  2  3
 62 54  1  0
M  END
> <Synonyms>
5-hydroxy-feruloyl-CoA

> <Source_Id>
5-HYDROXY-FERULOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-hydroxy-feruloyl-CoA

> <Canonical_Smiles>
COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)cc(O)c1O

> <MMDid>
19702

> <Molecular_Formula>
C31H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
959.157475

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  2  0
M  END
> <Synonyms>
2-deoxyribonolactone

> <Source_Id>
DEOXYRIBONOLACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-deoxyribonolactone

> <Canonical_Smiles>
OCC1OC(=O)CC1O

> <MMDid>
19703

> <Molecular_Formula>
C5H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.04226

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
M  CHG  1  12   1
M  END
> <Synonyms>
7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2

> <Source_Id>
CPD-4283

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)ccc3[CH+]2)c(O)c1

> <MMDid>
19704

> <Molecular_Formula>
C16H15O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.097584

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
M  CHG  1  13   1
M  END
> <Synonyms>
7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1

> <Source_Id>
CPD-4281

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)ccc3C2[OH2+])c(O)c1

> <MMDid>
19705

> <Molecular_Formula>
C16H17O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
289.108149

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
M  END
> <Synonyms>
R-mandelamide

> <Source_Id>
R-MANDELAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
R-mandelamide

> <Canonical_Smiles>
NC(=O)C(O)c1ccccc1

> <MMDid>
19706

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15  1  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
M  END
> <Synonyms>
7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2

> <Source_Id>
CPD-4285

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2

> <Canonical_Smiles>
COc1ccc(C2COC3=CC(=[OH])C=CC3=C2)c(O)c1

> <MMDid>
19707

> <Molecular_Formula>
C16H15O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.097035

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
M  END
> <Synonyms>
7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1

> <Source_Id>
CPD-4284

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1

> <Canonical_Smiles>
[OH2]C1C(COc2cc(O)ccc12)c3ccc(OC)cc3O

> <MMDid>
19708

> <Molecular_Formula>
C16H17O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.1076

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Synonyms>
N2acetyl-alpha-aminoadipyl-delta-phosphate

> <Source_Id>
N2ACETYL-ALPHA-NP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2acetyl-alpha-aminoadipyl-delta-phosphate

> <Canonical_Smiles>
CC(=O)NC(CCCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
19709

> <Molecular_Formula>
C8H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.045706

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  3  1  0
  5  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12  4  1  0
 12 13  2  0
M  END
> <Synonyms>
7-cyano-7-deazaguanine

> <Source_Id>
7-CYANO-7-DEAZAGUANINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-cyano-7-deazaguanine

> <Canonical_Smiles>
NC1=NC(=O)C2=C(C=NC2=N1)C#N

> <MMDid>
19710

> <Molecular_Formula>
C7H3N5O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.03376

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
M  CHG  2   6   1   8  -1
M  END
> <Synonyms>
3-nitrobenzaldehyde

> <Source_Id>
3-NITROBENZALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-nitrobenzaldehyde

> <Canonical_Smiles>
[O-][N+](=O)c1cccc(C=O)c1

> <MMDid>
19711

> <Molecular_Formula>
C7H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.026944

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
M  END
> <Synonyms>
1,6-anhMurNAc

> <Source_Id>
CPD0-882

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1,6-anhMurNAc

> <Canonical_Smiles>
CC(OC1C(O)C2COC(O2)C1NC(=O)C)C(=O)O

> <MMDid>
19712

> <Molecular_Formula>
C11H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.100504

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17  5  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
M  END
> <Synonyms>
MurNAc-6-P

> <Source_Id>
CPD0-881

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
MurNAc-6-P

> <Canonical_Smiles>
CC(OC1C(O)C(COP(=O)(O)O)OC(O)C1NC(=O)C)C(=O)O

> <MMDid>
19713

> <Molecular_Formula>
C11H20NO11P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.077401

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
bromoacetate

> <Source_Id>
BROMOACETATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bromoacetate

> <Canonical_Smiles>
[O-]C(=O)CBr

> <MMDid>
19714

> <Molecular_Formula>
C2H2BrO2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
136.9232686

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  2  3
 13 14  1  0
 14  2  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18  1  1  0
M  END
> <Synonyms>
apigeninidin

> <Source_Id>
CPD-7096

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
apigeninidin

> <Canonical_Smiles>
Oc1ccc(cc1)C2=Oc3cc(O)cc(O)c3C=C2

> <MMDid>
19715

> <Molecular_Formula>
C15H11O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.065735

$$$$

  SciTegic01210910592D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  4  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18  9  1  0
  9 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 55 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 60  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 67 70  1  0
 62 71  1  0
 71 72  1  0
 72 73  2  3
 73 74  1  0
 74 75  2  3
 75 71  1  0
 73 76  1  0
 76 77  1  0
 76 78  2  3
 78 79  1  0
 79 80  2  3
 80 72  1  0
M  END
> <Synonyms>
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA

> <Source_Id>
CPD-7243

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA

> <Canonical_Smiles>
CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6C(O)CC7CC(O)CCC7(C)C6CC(O)C45C

> <MMDid>
19716

> <Molecular_Formula>
C48H80N7O21P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1215.43409

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 27  1  0
 37 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
M  END
> <Synonyms>
glycoprotein
mucus glycoprotein

> <Source_Id>
CPD-8588
CPD-8582

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
glycoprotein

> <Canonical_Smiles>
CC(=O)NC(CC(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C(=O)N

> <MMDid>
19717

> <Molecular_Formula>
C28H47N5O18

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.291615

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 11 13  1  0
 13  1  2  3
M  END
> <Synonyms>
5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate

> <Source_Id>
CPD-9026

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-formyl-3-hydroxy-2-methylpyidine-4-carboxylate

> <Canonical_Smiles>
Cc1ncc(C=O)c(C(O)O)c1O

> <MMDid>
19718

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 12  1  0
M  END
> <Synonyms>
methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside

> <Source_Id>
CPD-8198

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside

> <Canonical_Smiles>
COC1OC(CO)C(O)C(O)C1OC2OC(C)C(O)C(O)C2O

> <MMDid>
19719

> <Molecular_Formula>
C13H24O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.13695

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35  1  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 41  1  0
 43 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
O-palmitoylglycoprotein

> <Source_Id>
CPD-8583

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-palmitoylglycoprotein

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2C(O)C(NC(=O)C)C(OC3C(O)C(NC(=O)C)C(NC(=O)CC(NC(=O)C)C(=O)N)OC3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
19720

> <Molecular_Formula>
C44H77N5O19

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.52128

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  3 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 12  1  0
 20 22  1  0
M  END
> <Synonyms>
entacapone

> <Source_Id>
CPD-7662

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
entacapone

> <Canonical_Smiles>
CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)N(=O)O)C#C

> <MMDid>
19721

> <Molecular_Formula>
C15H17N2O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.113748

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11  4  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  3
 22 15  1  0
M  END
> <Synonyms>
nordihydroguaiaretate

> <Source_Id>
CPD-7661

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nordihydroguaiaretate

> <Canonical_Smiles>
CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2

> <MMDid>
19722

> <Molecular_Formula>
C18H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15181

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  3
 19  9  1  0
M  END
> <Synonyms>
nitecapone

> <Source_Id>
CPD-7663

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitecapone

> <Canonical_Smiles>
CC(=O)C(=Cc1cc(O)c(O)c(c1)N(=O)O)C(=O)C

> <MMDid>
19723

> <Molecular_Formula>
C12H12NO6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.066464

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  3
 20 10  1  0
M  END
> <Synonyms>
tolcapone

> <Source_Id>
CPD-7664

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tolcapone

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)N(=O)O

> <MMDid>
19724

> <Molecular_Formula>
C14H12NO5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.071549

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  3  1  0
M  END
> <Synonyms>
3,4-dihydroxybenzylamine

> <Source_Id>
CPD-7667

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3,4-dihydroxybenzylamine

> <Canonical_Smiles>
NCc1ccc(O)c(O)c1

> <MMDid>
19725

> <Molecular_Formula>
C7H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.063329

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  2  3
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <Synonyms>
minoxidil
Minoxidil

> <Source_Id>
CPD-7668
DB00350

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
minoxidil

> <Canonical_Smiles>
NC1=CC(=NC(=N)N1O)N2CCCCC2

> <MMDid>
19726

> <Molecular_Formula>
C9H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.12766

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
  1  2  1  0
M  END
> <Synonyms>
methyliodide

> <Source_Id>
CPD-7676

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyliodide

> <Canonical_Smiles>
CI

> <MMDid>
19727

> <Molecular_Formula>
CH3I

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.927943

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
M  END
> <Synonyms>
methylmercaptoethanol

> <Source_Id>
CPD-7677

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylmercaptoethanol

> <Canonical_Smiles>
CSCCO

> <MMDid>
19728

> <Molecular_Formula>
C3H8OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.029586

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
M  END
> <Synonyms>
mercapto-2-propanol

> <Source_Id>
CPD-7678

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mercapto-2-propanol

> <Canonical_Smiles>
CC(O)CS

> <MMDid>
19729

> <Molecular_Formula>
C3H8OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.029586

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
tetramethylammonium
tetramethylammonium hydroxide
Tetramethylammonium Ion

> <Source_Id>
CPD-7679
CPD-7681
DB03095

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
tetramethylammonium

> <Canonical_Smiles>
C[N+](C)(C)C

> <MMDid>
19730

> <Molecular_Formula>
C4H12N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
74.097523

$$$$

  SciTegic01210910592D

 65 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  3
 50 43  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 27  2  3
 53 42  1  0
 52 54  1  0
 54 55  1  0
 54 26  1  0
 44 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 64 39  2  3
 63 65  2  3
 65 42  1  0
 65 57  1  0
M  END
> <Synonyms>
geranylgeranyl-chlorophyll a

> <Source_Id>
CPD-7005

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranylgeranyl-chlorophyll a

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
19731

> <Molecular_Formula>
C55H66MgN4O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.407789

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  0
M  END
> <Synonyms>
all-trans-13,14-dihydroretinol

> <Source_Id>
CPD-7247

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
all-trans-13,14-dihydroretinol

> <Canonical_Smiles>
CC(CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <MMDid>
19732

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35  1  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 41  1  0
 43 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 52  1  0
 59 61  1  0
 61 62  1  0
M  END
> <Synonyms>
D-mannosylglycoprotein

> <Source_Id>
CPD-8560

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-mannosylglycoprotein

> <Canonical_Smiles>
CC(=O)NC(CC(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C(=O)N

> <MMDid>
19733

> <Molecular_Formula>
C34H57N5O23

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
903.34444

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
M  END
> <Synonyms>
dihydrogeranylgeranyl-PP

> <Source_Id>
CPD-7002

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrogeranylgeranyl-PP

> <Canonical_Smiles>
CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCC=C(C)CCC=C(C)C

> <MMDid>
19734

> <Molecular_Formula>
C20H38O7P2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.209279

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
M  END
> <Synonyms>
tetrahydrogeranylgeranyl-PP

> <Source_Id>
CPD-7003

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrogeranylgeranyl-PP

> <Canonical_Smiles>
CC(CCCC(C)CCC=C(C)C)CCCC(=CCOP(=O)(O)OP(=O)(O)O)C

> <MMDid>
19735

> <Molecular_Formula>
C20H40O7P2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.224929

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  1  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
M  END
> <Synonyms>
N-acetyl-alpha-D-galactosamine 1-phosphate
N-acetyl-glucosamine-1-phosphate

> <Source_Id>
CPD-7246
N-ACETYL-D-GLUCOSAMINE-1-P

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
N-acetyl-alpha-D-galactosamine 1-phosphate

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OP(=O)(O)O

> <MMDid>
19736

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210910592D

 77 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35  1  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 41  1  0
 43 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 52  1  0
 54 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 75 67  1  0
 74 76  1  0
 76 77  1  0
M  END
> <Synonyms>
6-(D-glucose-1-phospho)-D-mannosylglycoprotein

> <Source_Id>
CPD-8559

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-(D-glucose-1-phospho)-D-mannosylglycoprotein

> <Canonical_Smiles>
CC(=O)NC(CC(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COP(=O)(O)OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2NC(=O)C)C(O)C1NC(=O)C)C(=O)N

> <MMDid>
19737

> <Molecular_Formula>
C40H68N5O31P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
5

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1145.363597

$$$$

  SciTegic01210910592D

 65 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 28  2  3
 41 36  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  3
 50 43  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 27  2  3
 53 42  1  0
 52 54  1  0
 54 55  1  0
 54 26  1  0
 44 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 58 60  2  3
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 64 39  2  3
 63 65  2  3
 65 42  1  0
 65 57  1  0
M  END
> <Synonyms>
dihydrogeranylgeranyl-chlorophyll a

> <Source_Id>
CPD-7004

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrogeranylgeranyl-chlorophyll a

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C6=N5[Mg]7(N8C(=CC1=N27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
19738

> <Molecular_Formula>
C55H68MgN4O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.423439

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Synonyms>
L-Ala-D-Glu-meso-A2pm

> <Source_Id>
L-ALA-D-GLU-MESOA2PM

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Ala-D-Glu-meso-A2pm

> <Canonical_Smiles>
CC(N)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19739

> <Molecular_Formula>
C15H26N4O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.175066

$$$$

  SciTegic01210910592D

 75 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
  6 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 50  5  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 61  1  0
 66 67  1  0
 63 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  2  3
 75 68  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine

> <Source_Id>
UDP-MURNAC-TETRAPEPTIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine

> <Canonical_Smiles>
CC(NC(=O)C(CCCC(N)C(=O)O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
19740

> <Molecular_Formula>
C38H60N8O27P2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
8

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1122.304321

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
omega-hydroxy behenate
LMFA01050079

> <Source_Id>
CPD-7838
LMFA01050079

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
omega-hydroxy behenate

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
19741

> <Molecular_Formula>
C22H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.329045

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
alpha-eleostearate
punicate

> <Source_Id>
CPD-8231
CPD-8229

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
alpha-eleostearate

> <Canonical_Smiles>
CCCCC=CC=CC=CCCCCCCCC(=O)O

> <MMDid>
19742

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Synonyms>
calendate

> <Source_Id>
CPD-8228

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
calendate

> <Canonical_Smiles>
CCCCCC=CC=CC=CCCCCCCC(=O)O

> <MMDid>
19743

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
dimorphecolate

> <Source_Id>
CPD-8204

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dimorphecolate

> <Canonical_Smiles>
CCCCCC=CC=CC(O)CCCCCCCC(=O)O

> <MMDid>
19744

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
trans-delta12 linoleate

> <Source_Id>
CPD-8203

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-delta12 linoleate

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)O

> <MMDid>
19745

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
eicosatetraenoate

> <Source_Id>
CPD-8121

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosatetraenoate

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC(=O)O

> <MMDid>
19746

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
di-homo-gamma-linolenate

> <Source_Id>
CPD-8120

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
di-homo-gamma-linolenate

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)O

> <MMDid>
19747

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
octadecatetraenoate

> <Source_Id>
CPD-8119

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecatetraenoate

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC(=O)O

> <MMDid>
19748

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
gamma-linolenate

> <Source_Id>
CPD-8117

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-linolenate

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)O

> <MMDid>
19749

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <Synonyms>
dotriacontanoate
LMFA01010032

> <Source_Id>
CPD-8463
LMFA01010032

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
dotriacontanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
19750

> <Molecular_Formula>
C32H64O2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.49063

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
M  END
> <Synonyms>
12-oxo-trans-10-dodecenoate

> <Source_Id>
12-OXO-TRANS-10-DODECENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-oxo-trans-10-dodecenoate

> <Canonical_Smiles>
OC(=O)CCCCCCCCC=CC=O

> <MMDid>
19751

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoate

> <Source_Id>
CPD-730

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoate

> <Canonical_Smiles>
CCC=CCC1C(CCCCCCCC(=O)O)CCC1=O

> <MMDid>
19752

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Synonyms>
2-hydroxypentacosanoate

> <Source_Id>
CPD-8474

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxypentacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19753

> <Molecular_Formula>
C25H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.375995

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Synonyms>
12-oxo-cis-9-dodecenoate

> <Source_Id>
12-OXO-CIS-9-DODECENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-oxo-cis-9-dodecenoate

> <Canonical_Smiles>
OC(=O)CCCCCCCC=CCC=O

> <MMDid>
19754

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 11  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
12-oxo-cis-10,15-phytodienoate

> <Source_Id>
CPD-729

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12-oxo-cis-10,15-phytodienoate

> <Canonical_Smiles>
CCC=CCC1C(CCCCCCCC(=O)O)C=CC1=O

> <MMDid>
19755

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
eicosapentaenoate

> <Source_Id>
5Z8Z11Z14Z17Z-EICOSAPENTAENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosapentaenoate

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
19756

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
(5Z,7E,9E,14Z,17Z) eicosapentaenoate

> <Source_Id>
5Z7E9E14Z17Z-EICOSAPENTAENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5Z,7E,9E,14Z,17Z) eicosapentaenoate

> <Canonical_Smiles>
CCC=CCC=CCCCC=CC=CC=CCCCC(=O)O

> <MMDid>
19757

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
12,13(S)-epoxylinolenate

> <Source_Id>
CPD-728

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
12,13(S)-epoxylinolenate

> <Canonical_Smiles>
CCC=CCC1OC1=CC=CCCCCCCCC(=O)O

> <MMDid>
19758

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Synonyms>
2-hydroxypentadecanoate
LMFA01050045

> <Source_Id>
CPD-8473
LMFA01050045

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-hydroxypentadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19759

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
2-hydroxytetracosanoate
LMFA01050080

> <Source_Id>
CPD-8472
LMFA01050080

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-hydroxytetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19760

> <Molecular_Formula>
C24H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.360345

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
isolinoleate

> <Source_Id>
CPD-8478

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isolinoleate

> <Canonical_Smiles>
CCCCCCCCC=CCC=CCCCCC(=O)O

> <MMDid>
19761

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
6Z-octadecenoate

> <Source_Id>
CPD-8477

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6Z-octadecenoate

> <Canonical_Smiles>
CCCCCCCCCCCC=CCCCCC(=O)O

> <MMDid>
19762

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Synonyms>
2-hydroxyhexadecanoate
LMFA01050047

> <Source_Id>
CPD-8475
LMFA01050047

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-hydroxyhexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19763

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
13-HPOT

> <Source_Id>
CPD-725

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-HPOT

> <Canonical_Smiles>
CCC=CCC(OO)C=CC=CCCCCCCCC(=O)O

> <MMDid>
19764

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <Synonyms>
tetratriacontanoate
LMFA01010034

> <Source_Id>
CPD-8461
LMFA01010034

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
tetratriacontanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
19765

> <Molecular_Formula>
C34H68O2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.52193

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
2-hydroxynonacosanoate

> <Source_Id>
CPD-8511

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxynonacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19766

> <Molecular_Formula>
C29H58O3

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.438595

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <Synonyms>
tritriacontanoate
LMFA01010033

> <Source_Id>
CPD-8513
LMFA01010033

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
tritriacontanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
19767

> <Molecular_Formula>
C33H66O2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.50628

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Synonyms>
2-hydroxytricosanoate
LMFA01050212

> <Source_Id>
CPD-8470
LMFA01050212

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-hydroxytricosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19768

> <Molecular_Formula>
C23H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.344695

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
2-hydroxytridecanoate
LMFA01050040

> <Source_Id>
CPD-8469
LMFA01050040

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
2-hydroxytridecanoate

> <Canonical_Smiles>
CCCCCCCCCCCC(O)C(=O)O

> <MMDid>
19769

> <Molecular_Formula>
C13H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.188195

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Synonyms>
13-HPOD

> <Source_Id>
13-HYDROPEROXYOCTADECA-911-DIENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-HPOD

> <Canonical_Smiles>
CCCCCC(OO)C=CC=CCCCCCCCC(=O)O

> <MMDid>
19770

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
melissate
LMFA01010030

> <Source_Id>
CPD-7837
LMFA01010030

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
melissate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
19771

> <Molecular_Formula>
C30H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.45933

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
2-oxo-3-hexenedioate

> <Source_Id>
CPD-8742

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxo-3-hexenedioate

> <Canonical_Smiles>
OC(=O)CC=CC(=O)C(=O)O

> <MMDid>
19772

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.021525

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Synonyms>
crocetin

> <Source_Id>
CPD-8662

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O

> <MMDid>
19773

> <Molecular_Formula>
C20H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.16746

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Synonyms>
norbixin

> <Source_Id>
CPD-7971

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
norbixin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC(=O)O

> <MMDid>
19774

> <Molecular_Formula>
C24H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.19876

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  3
 17 18  1  0
 18 10  1  0
M  END
> <Synonyms>
todomatuic acid

> <Source_Id>
CPD-8836

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
todomatuic acid

> <Canonical_Smiles>
CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)O

> <MMDid>
19775

> <Molecular_Formula>
C15H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.172545

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
M  END
> <Synonyms>
dihydroartemisinate

> <Source_Id>
CPD-7559

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydroartemisinate

> <Canonical_Smiles>
CC(C1CCC(C)C2CCC(=CC12)C)C(=O)O

> <MMDid>
19776

> <Molecular_Formula>
C15H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.17763

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
M  END
> <Synonyms>
tiglate

> <Source_Id>
CPD-7077

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tiglate

> <Canonical_Smiles>
CC=C(C)C(=O)O

> <MMDid>
19777

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Synonyms>
anandamide

> <Source_Id>
CPD-7598

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
anandamide

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO

> <MMDid>
19778

> <Molecular_Formula>
C22H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.282429

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
2-oxo-5-methylthiopentanoic-acid

> <Source_Id>
2-OXO-5-METHYLTHIOPENTANOIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxo-5-methylthiopentanoic-acid

> <Canonical_Smiles>
CSCCCC(=O)C(=O)O

> <MMDid>
19779

> <Molecular_Formula>
C6H10O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.035066

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
2-(2'-methylthio)ethylmalic-acid

> <Source_Id>
2-2-METHYLTHIOETHYLMALIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-(2'-methylthio)ethylmalic-acid

> <Canonical_Smiles>
CSCCC(O)(CC(=O)O)C(=O)O

> <MMDid>
19780

> <Molecular_Formula>
C7H12O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.040546

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <Synonyms>
benzylmalonate
RU78191

> <Source_Id>
CPD-2462
DB04080

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
benzylmalonate

> <Canonical_Smiles>
OC(=O)C(C(=O)O)c1ccccc1

> <MMDid>
19781

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
3-(2'-methylthio)ethylmalic-acid

> <Source_Id>
3-2-METHYLTHIOETHYLMALIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-(2'-methylthio)ethylmalic-acid

> <Canonical_Smiles>
CSCCC(C(O)C(=O)O)C(=O)O

> <MMDid>
19782

> <Molecular_Formula>
C7H12O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.040546

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 12  1  0
 17 21  1  0
 21 22  2  0
M  END
> <Synonyms>
isopimaric acid

> <Source_Id>
CPD-8729

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isopimaric acid

> <Canonical_Smiles>
CC1(CCC2C(=CCC3C2(C)CCCC3(C)C(=O)O)C1)C=C

> <MMDid>
19783

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
dehydroabietic acid

> <Source_Id>
CPD-8725

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dehydroabietic acid

> <Canonical_Smiles>
CC(C)c1ccc2c(CCC3C(C)(CCCC23C)C(=O)O)c1

> <MMDid>
19784

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
palustric acid

> <Source_Id>
CPD-8717

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
palustric acid

> <Canonical_Smiles>
CC(C)C1=CC2=C(CC1)C3(C)CCCC(C)(C3CC2)C(=O)O

> <MMDid>
19785

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
neoabietic acid

> <Source_Id>
CPD-8712

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
neoabietic acid

> <Canonical_Smiles>
CC(=C1CCC2C(=C1)CCC3C2(C)CCCC3(C)C(=O)O)C

> <MMDid>
19786

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  3
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
levopimaric acid

> <Source_Id>
CPD-8708

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
levopimaric acid

> <Canonical_Smiles>
CC(C)C1=CCC2C(=C1)CCC3C2(C)CCCC3(C)C(=O)O

> <MMDid>
19787

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  2  3
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 10  1  0
 10 22  1  0
M  END
> <Synonyms>
abietic acid

> <Source_Id>
CPD-8694

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
abietic acid

> <Canonical_Smiles>
CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)O)C2CC1

> <MMDid>
19788

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
nerolate

> <Source_Id>
CPD-7618

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nerolate

> <Canonical_Smiles>
CC(=CCCC(=CC(=O)O)C)C

> <MMDid>
19789

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  7  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 12  1  0
M  END
> <Synonyms>
2-carboxyanthraquinone

> <Source_Id>
CPD-8479

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-carboxyanthraquinone

> <Canonical_Smiles>
OC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1

> <MMDid>
19790

> <Molecular_Formula>
C15H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.04226

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 15  1  0
M  END
> <Synonyms>
juvenile hormone III

> <Source_Id>
CPD-8838

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
juvenile hormone III

> <Canonical_Smiles>
COC(=O)C=C(C)CCC=C(C)CCC1OC1(C)C

> <MMDid>
19791

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <Synonyms>
(+)-ipsdienol
(-)-ipsdienol

> <Source_Id>
CPD-8835
CPD-8834

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-ipsdienol

> <Canonical_Smiles>
CC(=CC(O)CC(=C)C=C)C

> <MMDid>
19792

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  9  2  1  0
  2 11  1  0
M  END
> <Synonyms>
(+)-cis-verbenol
(+)-trans-verbenol

> <Source_Id>
CPD-8832
CPD-8833

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-cis-verbenol

> <Canonical_Smiles>
CC1=CC(O)C2CC1C2(C)C

> <MMDid>
19793

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 19  1  0
  2 30  1  0
M  END
> <Synonyms>
abscisic acid glucose ester

> <Source_Id>
CPD-7727

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
abscisic acid glucose ester

> <Canonical_Smiles>
CC(=CC(=O)OC1OC(CO)C(O)C(O)C1O)C=CC2(O)C(=CC(=O)CC2(C)C)C

> <MMDid>
19794

> <Molecular_Formula>
C21H30O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.188985

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
  3 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
M  END
> <Synonyms>
neophaseic acid
dihydroxyphaseic acid

> <Source_Id>
CPD-7729
CPD-7726

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
neophaseic acid

> <Canonical_Smiles>
CC(=CC(=O)O)C=CC1(O)C2(C)COC1(C)CC(O)C2

> <MMDid>
19795

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
M  END
> <Synonyms>
9'-hydroxyabscisate

> <Source_Id>
CPD-7728

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
9'-hydroxyabscisate

> <Canonical_Smiles>
CC(=CC(=O)O)C=CC1(O)C(=CC(O)CC1(C)CO)C

> <MMDid>
19796

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  3 12  1  0
  3 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
phaseic acid

> <Source_Id>
CPD-7725

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phaseic acid

> <Canonical_Smiles>
CC(=CC(=O)O)C=CC1(O)C2(C)COC1(C)CC(=O)C2

> <MMDid>
19797

> <Molecular_Formula>
C15H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.131075

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
M  END
> <Synonyms>
8'-hydroxyabscisate

> <Source_Id>
CPD-7234

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
8'-hydroxyabscisate

> <Canonical_Smiles>
CC(=CC(=O)O)C=CC1(O)C(=CC(=O)CC1(C)CO)C

> <MMDid>
19798

> <Molecular_Formula>
C15H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.131075

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
M  END
> <Synonyms>
(+)-abscisate
2-trans-ABA

> <Source_Id>
CPD-693
CPD-7731

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(+)-abscisate

> <Canonical_Smiles>
CC(=CC(=O)O)C=CC1(O)C(=CC(=O)CC1(C)C)C

> <MMDid>
19799

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17  9  1  0
 10 18  1  0
 18  3  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
C20 skeleton
GA12

> <Source_Id>
C20SKELETON
CPD1F-95

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
C20 skeleton

> <Canonical_Smiles>
CC12CCCC(C)(C1C(C(=O)O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
19800

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14  9  1  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 27 29  1  0
 29 30  1  0
 10 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  4  1  0
 34  2  1  0
 34 36  1  0
 31  4  1  0
M  END
> <Synonyms>
gibberellin 2-O-beta-D-glucoside

> <Source_Id>
GIBBERELLIN-2-O-BETA-D-GLUCOSIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gibberellin 2-O-beta-D-glucoside

> <Canonical_Smiles>
CC12C(CCC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O)OC6OC(CO)C(O)C(O)C6O

> <MMDid>
19801

> <Molecular_Formula>
C25H34O11

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.210115

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 10  1  0
 14 20  1  0
 14 21  1  0
 21 10  1  0
 21 22  1  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  3 26  1  0
M  END
> <Synonyms>
GA8

> <Source_Id>
CPD-204

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA8

> <Canonical_Smiles>
CC12C(O)C(O)CC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19802

> <Molecular_Formula>
C19H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.152205

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 13 18  1  0
 18 19  1  0
 19 10  1  0
 11 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA8-catabolite

> <Source_Id>
CPD-229

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA8-catabolite

> <Canonical_Smiles>
CC1(C(O)C(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19803

> <Molecular_Formula>
C19H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.136555

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 10  1  0
 14 19  1  0
 14 20  1  0
 20 10  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
M  END
> <Synonyms>
GA29

> <Source_Id>
CPD-236

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA29

> <Canonical_Smiles>
CC12CC(O)CC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19804

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 12 17  1  0
 17 18  1  0
 18  9  1  0
 10 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA29-catabolite

> <Source_Id>
CPD-251

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA29-catabolite

> <Canonical_Smiles>
CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19805

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA110

> <Source_Id>
CPD-475

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA110

> <Canonical_Smiles>
CC12CC(O)CC(C)(C1C(C(=O)O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
19806

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 13 18  1  0
 18 19  1  0
 19 10  1  0
 11 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA97

> <Source_Id>
CPD-477

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA97

> <Canonical_Smiles>
CC12CC(O)CC(C)(C1C(C(=O)O)C34CC(=C)C(O)(CCC23)C4)C(=O)O

> <MMDid>
19807

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 10  1  0
 14 19  1  0
 14 20  1  0
 20 10  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
GA51
GA40

> <Source_Id>
CPD-482
CPD-6984

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
GA51

> <Canonical_Smiles>
CC12CC(O)CC3(OC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19808

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17  9  1  0
 10 18  1  0
 18  3  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
GA51-catabolite

> <Source_Id>
CPD-498

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA51-catabolite

> <Canonical_Smiles>
CC1(CC(=O)C=C2C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19809

> <Molecular_Formula>
C19H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.146725

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA34-catabolite

> <Source_Id>
CPD-632

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA34-catabolite

> <Canonical_Smiles>
CC1(C(O)C(=O)C=C2C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19810

> <Molecular_Formula>
C19H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.14164

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
 12 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
GA98

> <Source_Id>
CPD-885

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA98

> <Canonical_Smiles>
CC1(CC(O)CC2(CO)C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19811

> <Molecular_Formula>
C20H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.183505

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  2  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 14  1  0
 20 24  1  0
 24 25  1  0
 25 13  1  0
M  END
> <Synonyms>
GA37 (closed lactone form)

> <Source_Id>
CPD-6974

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA37 (closed lactone form)

> <Canonical_Smiles>
CC12C(O)CCC3(COC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19812

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 10  1  0
 14 19  1  0
 14 20  1  0
 20 10  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
GA7

> <Source_Id>
CPD-6975

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA7

> <Canonical_Smiles>
CC12C(O)C=CC3(OC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19813

> <Molecular_Formula>
C19H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.146725

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 10  1  0
 14 18  1  0
 14 19  1  0
 19 10  1  0
 19 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
GA120

> <Source_Id>
CPD-6983

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA120

> <Canonical_Smiles>
CC12CC=CC3(OC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19814

> <Molecular_Formula>
C19H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.15181

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 14 18  1  0
 14 19  1  0
 19 10  1  0
 19 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
GA9
C19 skeleton

> <Source_Id>
CPD1F-134
C19SKELETON

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
GA9

> <Canonical_Smiles>
CC12CCCC3(OC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19815

> <Molecular_Formula>
C19H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.16746

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 11  1  0
 12 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA25

> <Source_Id>
CPD1F-84

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA25

> <Canonical_Smiles>
CC1(CCCC2(C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19816

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
 12 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
GA17

> <Source_Id>
CPD1F-86

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA17

> <Canonical_Smiles>
CC1(CCCC2(C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19817

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 13 18  1  0
 18 19  1  0
 19 10  1  0
 11 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA19

> <Source_Id>
CPD1F-96

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA19

> <Canonical_Smiles>
CC1(CCCC2(C=O)C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19818

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA15

> <Source_Id>
CPD1F-97

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA15

> <Canonical_Smiles>
CC1(CCCC2(CO)C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19819

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 10  1  0
 14 19  1  0
 14 20  1  0
 20 10  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
M  END
> <Synonyms>
GA1

> <Source_Id>
CPD1F-139

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA1

> <Canonical_Smiles>
CC12C(O)CCC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19820

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 12 17  1  0
 17 18  1  0
 18  9  1  0
 10 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA53

> <Source_Id>
CPD-695

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA53

> <Canonical_Smiles>
CC12CCCC(C)(C1C(C(=O)O)C34CC(=C)C(O)(CCC23)C4)C(=O)O

> <MMDid>
19821

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17  9  1  0
 10 18  1  0
 18  3  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
GA12-aldehyde

> <Source_Id>
CPD1F-138

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA12-aldehyde

> <Canonical_Smiles>
CC12CCCC(C)(C1C(C=O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
19822

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 11  1  0
 12 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA37

> <Source_Id>
CPD-6202

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA37

> <Canonical_Smiles>
CC1(C(O)CCC2(CO)C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19823

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 14 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
 12 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
GA38

> <Source_Id>
CPD-6203

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA38

> <Canonical_Smiles>
CC1(C(O)CCC2(CO)C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19824

> <Molecular_Formula>
C20H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.183505

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 11  1  0
 12 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA36

> <Source_Id>
CPD-6201

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA36

> <Canonical_Smiles>
CC1(C(O)CCC2(C=O)C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19825

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.17294

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 10  1  0
 14 19  1  0
 14 20  1  0
 20 10  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
GA4

> <Source_Id>
CPD1F-137

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA4

> <Canonical_Smiles>
CC12C(O)CCC3(OC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19826

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA24

> <Source_Id>
CPD1F-120

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA24

> <Canonical_Smiles>
CC1(CCCC2(C=O)C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19827

> <Molecular_Formula>
C20H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.178025

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 14 18  1  0
 14 19  1  0
 19 10  1  0
 19 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
M  END
> <Synonyms>
GA20

> <Source_Id>
CPD1F-140

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA20

> <Canonical_Smiles>
CC12CCCC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19828

> <Molecular_Formula>
C19H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.162375

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 10  1  0
 14 20  1  0
 14 21  1  0
 21 10  1  0
 21 22  1  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA34

> <Source_Id>
CPD-6224

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA34

> <Canonical_Smiles>
CC12C(O)C(O)CC3(OC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19829

> <Molecular_Formula>
C19H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.15729

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 13  1  0
 15 19  1  0
 15 20  1  0
 20 21  1  0
 21 12  1  0
 13 22  1  0
 22  3  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Synonyms>
GA28

> <Source_Id>
CPD-6225

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA28

> <Canonical_Smiles>
CC1(C(O)CCC2(C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19830

> <Molecular_Formula>
C20H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.16277

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 14  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 13  1  0
 14 23  1  0
 23  3  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  2 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <Synonyms>
(2betaOH)-GA28

> <Source_Id>
CPD-6226

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2betaOH)-GA28

> <Canonical_Smiles>
CC1(C(O)C(O)CC2(C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19831

> <Molecular_Formula>
C20H26O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.157685

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Synonyms>
GA14-aldehyde

> <Source_Id>
CPD-6227

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA14-aldehyde

> <Canonical_Smiles>
CC12CCC(O)C(C)(C1C(C=O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
19832

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
 18 10  1  0
 11 19  1  0
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Synonyms>
GA14

> <Source_Id>
CPD-6228

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA14

> <Canonical_Smiles>
CC12CCC(O)C(C)(C1C(C(=O)O)C34CC(CCC23)C(=C)C4)C(=O)O

> <MMDid>
19833

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 12  1  0
 13 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
GA13

> <Source_Id>
CPD-6221

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA13

> <Canonical_Smiles>
CC1(C(O)CCC2(C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19834

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  2  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 21 13  1  0
 14 22  1  0
 22  3  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Synonyms>
GA43

> <Source_Id>
CPD-6222

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA43

> <Canonical_Smiles>
CC1(C(O)C(O)CC2(C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19835

> <Molecular_Formula>
C20H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.16277

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 12  1  0
 13 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
GA46

> <Source_Id>
CPD-6223

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA46

> <Canonical_Smiles>
CC1(CC(O)CC2(C3CCC4CC3(CC4=C)C(C12)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
19836

> <Molecular_Formula>
C20H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.167855

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 13 18  1  0
 18 19  1  0
 19 10  1  0
 11 20  1  0
 20  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Synonyms>
GA44

> <Source_Id>
CPD-638

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA44

> <Canonical_Smiles>
CC1(CCCC2(CO)C3CCC4(O)CC3(CC4=C)C(C12)C(=O)O)C(=O)O

> <MMDid>
19837

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 13  1  0
 19 23  1  0
 23 24  1  0
 24 12  1  0
M  END
> <Synonyms>
GA15 (closed lactone form)

> <Source_Id>
CPD-6971

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
GA15 (closed lactone form)

> <Canonical_Smiles>
CC12CCCC3(COC1=O)C4CCC5CC4(CC5=C)C(C23)C(=O)O

> <MMDid>
19838

> <Molecular_Formula>
C20H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.18311

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 14 15  2  0
M  END
> <Synonyms>
(-)-7-isojasmonate
(+)-jasmonate
(+)-7-isojasmonate
(-)-jasmonate

> <Source_Id>
CPD-5941
CPD-5943
CPD-731
CPD-734

> <Source>
BioCyc
BioCyc
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
(-)-7-isojasmonate

> <Canonical_Smiles>
CCC=CCC1C(CC(=O)O)CCC1=O

> <MMDid>
19839

> <Molecular_Formula>
C12H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.125595

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15  6  1  0
M  END
> <Synonyms>
(-)-jasmonic acid methyl ester

> <Source_Id>
CPD1F-2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(-)-jasmonic acid methyl ester

> <Canonical_Smiles>
CCC=CCC1C(CC(=O)OC)CCC1=O

> <MMDid>
19840

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6  2  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 14  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 18  1  0
 18 28  1  0
M  END
> <Synonyms>
6-beta-hydroxylithocholate
hyodeoxycholate

> <Source_Id>
CPD-7236
CPD-7284

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-beta-hydroxylithocholate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19841

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
M  END
> <Synonyms>
chenodeoxycholate

> <Source_Id>
CHENODEOXYCHOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chenodeoxycholate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19842

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 20  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 24  1  0
M  END
> <Synonyms>
taurolithocholate

> <Source_Id>
TAUROLITHOCHOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taurolithocholate

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19843

> <Molecular_Formula>
C26H45NO5S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.301845

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
  6  2  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 20  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 25  1  0
 25 35  1  0
M  END
> <Synonyms>
taurocholate
Taurocholic Acid

> <Source_Id>
CPD-3743
DB04348

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
taurocholate

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
19844

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  CHG  1  26  -1
M  END
> <Synonyms>
lithocholate

> <Source_Id>
CPD-7235

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lithocholate

> <Canonical_Smiles>
CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19845

> <Molecular_Formula>
C24H39O3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
375.289371

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6  2  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 18  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 27 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 26  1  0
M  END
> <Synonyms>
glycochenodeoxycholate 7-sulfate

> <Source_Id>
GLYCOCHENODEOXYCHOLATE-7-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycochenodeoxycholate 7-sulfate

> <Canonical_Smiles>
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(CC4CC(O)CCC4(C)C3CCC12C)OS(=O)(=O)O

> <MMDid>
19846

> <Molecular_Formula>
C26H43NO8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.27094

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
  6  2  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 20  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 24  1  0
 24 35  1  0
M  END
> <Synonyms>
taurohyocholate

> <Source_Id>
CPD-7282

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taurohyocholate

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19847

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 20  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 24  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
M  END
> <Synonyms>
taurolithocholate sulfate

> <Source_Id>
TAUROLITHOCHOLATE-SULFATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
taurolithocholate sulfate

> <Canonical_Smiles>
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O

> <MMDid>
19848

> <Molecular_Formula>
C26H45NO8S2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.258661

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
 11 29  1  0
M  END
> <Synonyms>
24-epi-campesterol
campesterol

> <Source_Id>
CPD-8134
CPD-707

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
24-epi-campesterol

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19849

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
campest-5-en-3-one

> <Source_Id>
CPD-3941

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
campest-5-en-3-one

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19850

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
(22alpha)-hydroxy-campesterol

> <Source_Id>
CPD-3943

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22alpha)-hydroxy-campesterol

> <Canonical_Smiles>
CC(C)C(C)CC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19851

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  1  0
 22 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
(22alpha)-hydroxy-campest-4-en-3-one

> <Source_Id>
CPD-3945

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22alpha)-hydroxy-campest-4-en-3-one

> <Canonical_Smiles>
CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19852

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
(22alpha)-hydroxy-5alpha-campestan-3-one

> <Source_Id>
CPD-3946

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(22alpha)-hydroxy-5alpha-campestan-3-one

> <Canonical_Smiles>
CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19853

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 16  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
6-oxocampestanol

> <Source_Id>
CPD-713

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-oxocampestanol

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19854

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 17  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 21  1  0
 21 30  1  0
M  END
> <Synonyms>
6-deoxocathasterone

> <Source_Id>
CPD-712

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-deoxocathasterone

> <Canonical_Smiles>
CC(C)C(C)CC(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19855

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
campestanol

> <Source_Id>
CPD-710

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
campestanol

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19856

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 16  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
(6alpha)-hydroxycampestanol

> <Source_Id>
CPD-711

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(6alpha)-hydroxycampestanol

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19857

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 18  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 22  1  0
 22 31  1  0
M  END
> <Synonyms>
6-deoxotyphasterol
6-deoxoteasterone

> <Source_Id>
CPD-720
CPD-715

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
6-deoxotyphasterol

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19858

> <Molecular_Formula>
C28H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.375995

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 18  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 22  1  0
 22 32  1  0
M  END
> <Synonyms>
6-deoxocastasterone

> <Source_Id>
CPD-723

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-deoxocastasterone

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C

> <MMDid>
19859

> <Molecular_Formula>
C28H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.37091

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
 21 31  1  0
M  END
> <Synonyms>
cathasterone

> <Source_Id>
CPD-714

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cathasterone

> <Canonical_Smiles>
CC(C)C(C)CC(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19860

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 18  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 22  1  0
 22 32  1  0
M  END
> <Synonyms>
teasterone
typhasterol

> <Source_Id>
CPD-716
CPD-719

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
teasterone

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19861

> <Molecular_Formula>
C28H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 18  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 22  1  0
 22 31  1  0
M  END
> <Synonyms>
3-dehydro-6-deoxoteasterone

> <Source_Id>
CPD-717

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-dehydro-6-deoxoteasterone

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19862

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 18  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 22  1  0
 22 32  1  0
M  END
> <Synonyms>
3-dehydroteasterone

> <Source_Id>
CPD-718

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-dehydroteasterone

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19863

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 18  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 22  1  0
 22 34  1  0
M  END
> <Synonyms>
brassinolide

> <Source_Id>
CPD-697

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
brassinolide

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <MMDid>
19864

> <Molecular_Formula>
C28H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.34509

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
campest-4-en-3-one

> <Source_Id>
CPD-698

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
campest-4-en-3-one

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19865

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 18  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 22  1  0
 22 33  1  0
M  END
> <Synonyms>
6alpha-hydroxy-castasterone

> <Source_Id>
CPD-724

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6alpha-hydroxy-castasterone

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O)C4CC(O)C(O)CC4(C)C3CCC12C

> <MMDid>
19866

> <Molecular_Formula>
C28H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.365825

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
(5alpha)-campestan-3-one

> <Source_Id>
CPD-709

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(5alpha)-campestan-3-one

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <MMDid>
19867

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 18  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 22  1  0
 22 33  1  0
M  END
> <Synonyms>
castasterone

> <Source_Id>
CPD-634

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
castasterone

> <Canonical_Smiles>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <MMDid>
19868

> <Molecular_Formula>
C28H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.350175

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 13 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 11  1  0
M  END
> <Synonyms>
3-beta-hydroxyandrost-5-en-17-one
3-Beta-Hydroxy-5-Androsten-17-One

> <Source_Id>
3-BETA-HYDROXYANDROST-5-EN-17-ONE
DB01708

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-beta-hydroxyandrost-5-en-17-one

> <Canonical_Smiles>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O

> <MMDid>
19869

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
  7  2  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17  3  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Synonyms>
3-beta-hydroxypregn-5-en-20-one
Pregnenolone

> <Source_Id>
CPD-4361
DB02789

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-beta-hydroxypregn-5-en-20-one

> <Canonical_Smiles>
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19870

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 19 29  1  0
M  END
> <Synonyms>
4alpha-methyl-cholesta-8-enol

> <Source_Id>
CPD-4184

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-methyl-cholesta-8-enol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
19871

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 15  2  3
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
M  END
> <Synonyms>
7-dehydro-cholesterol

> <Source_Id>
CPD-4187

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-dehydro-cholesterol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19872

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <Synonyms>
4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
CPD-4579

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(CO)C4CC3

> <MMDid>
19873

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 14  2  3
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 18  1  0
 18 27  1  0
 10 28  1  0
M  END
> <Synonyms>
7-dehydrodesmosterol

> <Source_Id>
CPD-8646

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7-dehydrodesmosterol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19874

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 10 30  1  0
M  END
> <Synonyms>
4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8617

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(CO)C4CC3

> <MMDid>
19875

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 10 30  1  0
M  END
> <Synonyms>
4alpha-formyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8618

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-formyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C=O)C4CC3

> <MMDid>
19876

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 18  1  0
 18 30  1  0
 10 31  1  0
M  END
> <Synonyms>
4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8619

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C4CC3)C(=O)O

> <MMDid>
19877

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 18  1  0
 18 27  1  0
 10 28  1  0
M  END
> <Synonyms>
zymostenol

> <Source_Id>
CPD-8621

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
zymostenol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)CC4CC3

> <MMDid>
19878

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 18  1  0
 18 30  1  0
 10 31  1  0
M  END
> <Synonyms>
4alpha-formyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8612

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-formyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(C=O)C4CC3

> <MMDid>
19879

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 18  1  0
 18 31  1  0
 10 32  1  0
M  END
> <Synonyms>
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8613

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(C4CC3)C(=O)O

> <MMDid>
19880

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  0
 11 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 20  1  0
 20 31  1  0
 10 32  1  0
M  END
> <Synonyms>
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8608

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(C=O)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19881

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 10 30  1  0
M  END
> <Synonyms>
4,4-dimethyl-5-alpha-cholesta-8,14-dien-3-beta-ol

> <Source_Id>
CPD-8609

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-5-alpha-cholesta-8,14-dien-3-beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19882

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 18  1  0
 18 29  1  0
 10 30  1  0
M  END
> <Synonyms>
4,4-dimethyl-5alpha-cholesta-8-en-3-beta-ol

> <Source_Id>
CPD-8610

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-5alpha-cholesta-8-en-3-beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19883

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 18  1  0
 18 30  1  0
 10 31  1  0
M  END
> <Synonyms>
4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8611

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(CO)C4CC3

> <MMDid>
19884

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 11 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 19  1  0
 19 30  1  0
 10 31  1  0
M  END
> <Synonyms>
24,25-dihydrolanosterol

> <Source_Id>
CPD-8606

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24,25-dihydrolanosterol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(C)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19885

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 10  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 20  1  0
 20 31  1  0
 10 32  1  0
M  END
> <Synonyms>
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

> <Source_Id>
CPD-8607

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2(CO)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19886

> <Molecular_Formula>
C30H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.39673

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 19  1  0
M  END
> <Synonyms>
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
CPD-4577

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(C4CC3)C(=O)O

> <MMDid>
19887

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 19  1  0
M  END
> <Synonyms>
4-alpha-methyl zymosterol

> <Source_Id>
4-METHYL-824-CHOLESTADIENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-alpha-methyl zymosterol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
19888

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  2  3
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 19  1  0
 19 28  1  0
M  END
> <Synonyms>
lathosterol

> <Source_Id>
CPD-4186

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lathosterol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19889

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <Synonyms>
4,4-dimethyl-5alpha-cholesta-8,24-dien-3-beta-ol

> <Source_Id>
44-DIMETHYL-824-CHOLESTADIENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-5alpha-cholesta-8,24-dien-3-beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19890

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  2  3
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
M  END
> <Synonyms>
5alpha-cholesta-7,24-dien-3beta-ol

> <Source_Id>
5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-cholesta-7,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19891

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 19  1  0
M  END
> <Synonyms>
4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
CPD-4575

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(CO)C4CC3

> <MMDid>
19892

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16  9  1  0
 12 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 10  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 21  1  0
M  END
> <Synonyms>
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
CPD-4573

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2(C=O)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
19893

> <Molecular_Formula>
C30H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.36543

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 19  1  0
M  END
> <Synonyms>
4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
CPD-4702

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C4CC3)C(=O)O

> <MMDid>
19894

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
M  END
> <Synonyms>
zymosterol

> <Source_Id>
ZYMOSTEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
zymosterol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)CC4CC3

> <MMDid>
19895

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 19  1  0
M  END
> <Synonyms>
4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Source_Id>
CPD-4576

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)(C=O)C4CC3

> <MMDid>
19896

> <Molecular_Formula>
C29H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.34978

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 18  1  0
 18 27  1  0
 10 28  1  0
M  END
> <Synonyms>
5alpha-cholesta-8-en-3-one

> <Source_Id>
CPD-8620

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-cholesta-8-en-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(=O)CC4CC3

> <MMDid>
19897

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 18  1  0
 18 28  1  0
 10 29  1  0
M  END
> <Synonyms>
4alpha-methyl-5alpha-cholesta-8-en-3-one

> <Source_Id>
CPD-8614

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-methyl-5alpha-cholesta-8-en-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(=O)C(C)C4CC3

> <MMDid>
19898

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
M  END
> <Synonyms>
sitostanol

> <Source_Id>
CPD-8481

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sitostanol

> <Canonical_Smiles>
CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
19899

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
  7  2  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17  3  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Synonyms>
3-alpha-hydroxy-5-beta-cholanate

> <Source_Id>
3-ALPHA-HYDROXY-5-BETA-CHOLANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-alpha-hydroxy-5-beta-cholanate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19900

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
(4alpha)-methyl-(5alpha)-ergosta-8,14,24(28)-trien-3beta-ol

> <Source_Id>
ALPHA-METHYL-5-ALPHA-ERGOSTA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(4alpha)-methyl-(5alpha)-ergosta-8,14,24(28)-trien-3beta-ol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CC=C2C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
19901

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
4alpha-methylfecosterol

> <Source_Id>
CPD-4081

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-methylfecosterol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C4(C)CCC(O)C(C)C4CC3

> <MMDid>
19902

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  2  3
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 20  1  0
 20 30  1  0
M  END
> <Synonyms>
24-methylenelophenol

> <Source_Id>
CPD-4101

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-methylenelophenol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C

> <MMDid>
19903

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 19  1  0
 19 30  1  0
 30 18  1  0
 18 31  1  0
 31 32  1  0
 32 11  1  0
M  END
> <Synonyms>
24-methylenecycloartenol

> <Source_Id>
CPD-696

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-methylenecycloartenol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C

> <MMDid>
19904

> <Molecular_Formula>
C31H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.401815

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
24-methylenecholesterol

> <Source_Id>
CPD-706

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24-methylenecholesterol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19905

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
campest-4-en-3beta-ol

> <Source_Id>
CPD-708

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
campest-4-en-3beta-ol

> <Canonical_Smiles>
CC(C)C(C)CCC(C)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C

> <MMDid>
19906

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 21  1  0
M  END
> <Synonyms>
isofucostanol

> <Source_Id>
CPD-8507

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isofucostanol

> <Canonical_Smiles>
CC=C(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C

> <MMDid>
19907

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  2  3
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 20  1  0
 20 29  1  0
M  END
> <Synonyms>
episterol

> <Source_Id>
EPISTEROL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
episterol

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
19908

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
M  END
> <Synonyms>
5alpha-cholesta-8,24-dien-3-one

> <Source_Id>
CPD-4581

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5alpha-cholesta-8,24-dien-3-one

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(=O)CC4CC3

> <MMDid>
19909

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 19  1  0
M  END
> <Synonyms>
4alpha-methyl-5alpha-cholesta-8,24-dien-3-one

> <Source_Id>
CPD-4578

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4alpha-methyl-5alpha-cholesta-8,24-dien-3-one

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C4(C)CCC(=O)C(C)C4CC3

> <MMDid>
19910

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
M  END
> <Synonyms>
D-(-)-3-hydroxybutyrate

> <Source_Id>
CPD-8445

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-(-)-3-hydroxybutyrate

> <Canonical_Smiles>
CC(O)CC=O

> <MMDid>
19911

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210910592D

 68 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
  2 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 58  1  0
 65 67  1  0
 67 68  1  0
M  END
> <Synonyms>
crocetin neapolitanose glucosyl ester

> <Source_Id>
CPD-8689

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin neapolitanose glucosyl ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC3OC(CO)C(O)C(O)C3O)C=CC=C(C)C(=O)OC4OC(CO)C(O)C(O)C4O

> <MMDid>
19912

> <Molecular_Formula>
C44H64O24

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.37876

$$$$

  SciTegic01210910592D

 90 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
  2 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 63 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  1  0
 70 61  1  0
 70 71  1  0
 59 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 58  1  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 85 87  1  0
 87 88  1  0
 88 80  1  0
 87 89  1  0
 89 90  1  0
M  END
> <Synonyms>
crocetin dineapolitanose ester

> <Source_Id>
CPD-8687

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin dineapolitanose ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC3OC(CO)C(O)C(O)C3O)C=CC=C(C)C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4OC6OC(CO)C(O)C(O)C6O

> <MMDid>
19913

> <Molecular_Formula>
C56H84O34

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1300.48441

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  1  0
  2 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Synonyms>
crocetin monoglucosyl ester

> <Source_Id>
CPD-8663

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin monoglucosyl ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)C=CC=C(C)C(=O)O

> <MMDid>
19914

> <Molecular_Formula>
C26H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.220285

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 25  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 36  1  0
M  END
> <Synonyms>
crocetin monogentiobiosyl ester

> <Source_Id>
CPD-8664

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin monogentiobiosyl ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=CC=C(C)C(=O)O

> <MMDid>
19915

> <Molecular_Formula>
C32H44O14

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.27311

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  6  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
  2 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 31 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 47  1  0
M  END
> <Synonyms>
crocetin gentiobiosylglucosyl ester

> <Source_Id>
CPD-8665

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin gentiobiosylglucosyl ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=CC=C(C)C(=O)OC3OC(CO)C(O)C(O)C3O

> <MMDid>
19916

> <Molecular_Formula>
C38H54O19

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.325935

$$$$

  SciTegic01210910592D

 68 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  6  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
  2 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 31 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 47  1  0
 49 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 58  1  0
M  END
> <Synonyms>
crocin

> <Source_Id>
CPD-8666

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=CC=C(C)C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O

> <MMDid>
19917

> <Molecular_Formula>
C44H64O24

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.37876

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  1  0
  2 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 36  1  0
M  END
> <Synonyms>
crocetin diglucosyl ester

> <Source_Id>
CPD-8667

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crocetin diglucosyl ester

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)C=CC=C(C)C(=O)OC2OC(CO)C(O)C(O)C2O

> <MMDid>
19918

> <Molecular_Formula>
C32H44O14

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.27311

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <Synonyms>
juvabione

> <Source_Id>
CPD-8837

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
juvabione

> <Canonical_Smiles>
COC(=O)C1=CCC(CC1)C(C)CC(=O)CC(C)C

> <MMDid>
19919

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  2  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
M  END
> <Synonyms>
bixin dimethyl ester

> <Source_Id>
CPD-7973

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bixin dimethyl ester

> <Canonical_Smiles>
COC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C)C

> <MMDid>
19920

> <Molecular_Formula>
C26H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.23006

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <Synonyms>
bixin

> <Source_Id>
CPD-7972

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
bixin

> <Canonical_Smiles>
COC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C)C

> <MMDid>
19921

> <Molecular_Formula>
C25H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.21441

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Synonyms>
glycerol 1-palmitate
LMGL01010001

> <Source_Id>
CPD-8508
LMGL01010001

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
glycerol 1-palmitate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <MMDid>
19922

> <Molecular_Formula>
C19H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.27701

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
16:0-18:3-DGDG

> <Source_Id>
CPD-8164

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:3-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19923

> <Molecular_Formula>
C49H86O15

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.596675

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
16:0-18:2-DGDG

> <Source_Id>
CPD-8163

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:2-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19924

> <Molecular_Formula>
C49H88O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.612325

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:3-16:0-DGDG

> <Source_Id>
CPD-8162

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:0-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19925

> <Molecular_Formula>
C49H86O15

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.596675

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:2-16:0-DGDG

> <Source_Id>
CPD-8161

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:0-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19926

> <Molecular_Formula>
C49H88O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.612325

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:1-16:0-DGDG

> <Source_Id>
CPD-8160

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:0-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19927

> <Molecular_Formula>
C49H90O15

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.627975

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:3-18:2-DGDG

> <Source_Id>
CPD-8084

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:2-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19928

> <Molecular_Formula>
C51H86O15

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.596675

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:2-18:3-DGDG

> <Source_Id>
CPD-8083

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19929

> <Molecular_Formula>
C51H86O15

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.596675

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:2-18:2-DGDG

> <Source_Id>
CPD-8082

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19930

> <Molecular_Formula>
C51H88O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.612325

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:3-18:3-DGDG

> <Source_Id>
CPD-8081

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-DGDG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19931

> <Molecular_Formula>
C51H84O15

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.581025

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
20:0-18:3-DGDG

> <Source_Id>
CPD-8421

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:3-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19932

> <Molecular_Formula>
C53H94O15

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.659275

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
20:1-18:2-DGDG

> <Source_Id>
CPD-8420

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:2-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19933

> <Molecular_Formula>
C53H94O15

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.659275

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
16:1-18:2-DGDG

> <Source_Id>
CPD-8300

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:2-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19934

> <Molecular_Formula>
C49H86O15

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.596675

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
16:1-18:1-DGDG

> <Source_Id>
CPD-8299

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:1-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCC=CCCCCCCCC

> <MMDid>
19935

> <Molecular_Formula>
C49H88O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.612325

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
16:0-18:1-DGDG

> <Source_Id>
CPD-8298

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:1-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19936

> <Molecular_Formula>
C49H90O15

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.627975

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:3-16:2-DGDG

> <Source_Id>
CPD-8303

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:2-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19937

> <Molecular_Formula>
C49H82O15

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.565375

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:2-16:2-DGDG

> <Source_Id>
CPD-8302

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:2-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC

> <MMDid>
19938

> <Molecular_Formula>
C49H84O15

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.581025

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:3-16:1-DGDG

> <Source_Id>
CPD-8301

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:1-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19939

> <Molecular_Formula>
C49H84O15

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.581025

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:0-18:1-DGDG

> <Source_Id>
CPD-8306

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:1-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19940

> <Molecular_Formula>
C51H94O15

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.659275

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:3-16:3-DGDG

> <Source_Id>
CPD-8305

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:3-DGDG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
19941

> <Molecular_Formula>
C49H80O15

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.549725

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 25 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Synonyms>
18:2-16:3-DGDG

> <Source_Id>
CPD-8304

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:3-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
19942

> <Molecular_Formula>
C49H82O15

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.565375

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:1-18:2-DGDG

> <Source_Id>
CPD-8310

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19943

> <Molecular_Formula>
C51H90O15

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.627975

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:0-18:3-DGDG

> <Source_Id>
CPD-8309

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19944

> <Molecular_Formula>
C51H90O15

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.627975

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:1-18:1-DGDG

> <Source_Id>
CPD-8308

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:1-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19945

> <Molecular_Formula>
C51H92O15

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.643625

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:0-18:2-DGDG

> <Source_Id>
CPD-8307

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-DGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19946

> <Molecular_Formula>
C51H92O15

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.643625

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Synonyms>
18:1-18:3-DGDG

> <Source_Id>
CPD-8311

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:3-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19947

> <Molecular_Formula>
C51H88O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.612325

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 64 65  1  0
 65 66  2  3
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
20:3-18:3-DGDG

> <Source_Id>
CPD-8425

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:3-18:3-DGDG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19948

> <Molecular_Formula>
C53H88O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.612325

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
20:2-18:3-DGDG

> <Source_Id>
CPD-8424

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:3-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19949

> <Molecular_Formula>
C53H90O15

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.627975

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
20:1-18:3-DGDG

> <Source_Id>
CPD-8422

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:3-DGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19950

> <Molecular_Formula>
C53H92O15

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.643625

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  1  0
 62 63  2  3
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
20:2-18:2-DGDG

> <Source_Id>
CPD-8423

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:2-DGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19951

> <Molecular_Formula>
C53H92O15

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.643625

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
18:3-18:3-MGDG

> <Source_Id>
CPD-8168

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-MGDG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(OO)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19952

> <Molecular_Formula>
C45H74O11

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.523115

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
18:3-18:2-MGDG

> <Source_Id>
CPD-8167

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:2-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1OC(CO)C(OO)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19953

> <Molecular_Formula>
C45H76O11

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.538765

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
18:2-18:3-MGDG

> <Source_Id>
CPD-8166

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(OO)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19954

> <Molecular_Formula>
C45H76O11

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.538765

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 15 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
18:2-18:2-MGDG

> <Source_Id>
CPD-8165

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(OO)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19955

> <Molecular_Formula>
C45H78O11

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.554415

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:2-16:3-MGDG

> <Source_Id>
CPD-8080

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:3-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
19956

> <Molecular_Formula>
C43H72O10

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.51255

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:1-16:3-MGDG

> <Source_Id>
CPD-8079

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:3-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
19957

> <Molecular_Formula>
C43H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.5282

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:3-16:2-MGDG

> <Source_Id>
CPD-8078

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:2-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19958

> <Molecular_Formula>
C43H72O10

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.51255

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:1-16:2-MGDG

> <Source_Id>
CPD-8077

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:2-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC

> <MMDid>
19959

> <Molecular_Formula>
C43H76O10

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.54385

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:3-16:1-MGDG

> <Source_Id>
CPD-8076

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:1-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19960

> <Molecular_Formula>
C43H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.5282

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:1-16:0-MGDG

> <Source_Id>
CPD-2187

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:0-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19961

> <Molecular_Formula>
C43H80O10

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.57515

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:1-16:1-MGDG

> <Source_Id>
CPD-2188

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-16:1-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCCCCCCCC

> <MMDid>
19962

> <Molecular_Formula>
C43H78O10

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.5595

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:2-16:2-MGDG

> <Source_Id>
CPD-2189

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:2-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC

> <MMDid>
19963

> <Molecular_Formula>
C43H74O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.5282

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
20:2-18:3-MGDG

> <Source_Id>
CPD-8418

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:3-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19964

> <Molecular_Formula>
C47H80O10

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.57515

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
20:1-18:3-MGDG

> <Source_Id>
CPD-8416

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:3-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19965

> <Molecular_Formula>
C47H82O10

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.5908

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
20:1-18:2-MGDG

> <Source_Id>
CPD-8415

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:2-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19966

> <Molecular_Formula>
C47H84O10

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.60645

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
20:3-18:3-MGDG

> <Source_Id>
CPD-8419

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:3-18:3-MGDG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19967

> <Molecular_Formula>
C47H78O10

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.5595

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
20:0-18:3-MGDG

> <Source_Id>
CPD-8414

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:3-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19968

> <Molecular_Formula>
C47H84O10

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.60645

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:3-16:3-MGDG

> <Source_Id>
CPD-2190

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:3-MGDG

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
19969

> <Molecular_Formula>
C43H70O10

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.4969

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:2-16:0-MGDG

> <Source_Id>
CPD-8073

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:0-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19970

> <Molecular_Formula>
C43H78O10

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.5595

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
18:0-18:1-MGDG

> <Source_Id>
CPD-8314

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:1-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19971

> <Molecular_Formula>
C45H84O10

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.60645

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:0-16:3-MGDG

> <Source_Id>
CPD-8313

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-16:3-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <MMDid>
19972

> <Molecular_Formula>
C43H76O10

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.54385

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:0-16:1-MGDG

> <Source_Id>
CPD-8312

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-16:1-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCCCCCCCC

> <MMDid>
19973

> <Molecular_Formula>
C43H80O10

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.57515

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
18:1-18:3-MGDG

> <Source_Id>
CPD-8319

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:3-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19974

> <Molecular_Formula>
C45H78O10

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.5595

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
18:0-18:3-MGDG

> <Source_Id>
CPD-8318

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19975

> <Molecular_Formula>
C45H80O10

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.57515

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
18:1-18:2-MGDG

> <Source_Id>
CPD-8317

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19976

> <Molecular_Formula>
C45H80O10

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.57515

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
18:1-18:1-MGDG

> <Source_Id>
CPD-8316

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:1-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
19977

> <Molecular_Formula>
C45H82O10

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.5908

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Synonyms>
18:0-18:2-MGDG

> <Source_Id>
CPD-8315

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19978

> <Molecular_Formula>
C45H82O10

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.5908

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Synonyms>
20:2-18:2-MGDG

> <Source_Id>
CPD-8417

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:2-MGDG

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19979

> <Molecular_Formula>
C47H82O10

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.5908

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:2-16:1-MGDG

> <Source_Id>
CPD-8075

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-16:1-MGDG

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
19980

> <Molecular_Formula>
C43H76O10

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.54385

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
18:3-16:0-MGDG

> <Source_Id>
CPD-8074

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-16:0-MGDG

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
19981

> <Molecular_Formula>
C43H76O10

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.54385

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
decyl hexacosanoate

> <Source_Id>
CPD-7827

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
decyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC

> <MMDid>
19982

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
decyl octacosanoate

> <Source_Id>
CPD-7826

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
decyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC

> <MMDid>
19983

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
docosanyl docosanoate

> <Source_Id>
CPD-7825

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19984

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
docosanyl icosanoate

> <Source_Id>
CPD-7824

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
19985

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
docosanyl hexacosanoate

> <Source_Id>
CPD-7823

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19986

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
docosanyl hexadecanoate

> <Source_Id>
CPD-7822

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
19987

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
docosanyl octacosanoate

> <Source_Id>
CPD-7821

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19988

> <Molecular_Formula>
C50H100O2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.77233

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
docosanyl octadecanoate

> <Source_Id>
CPD-7820

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
19989

> <Molecular_Formula>
C40H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.61583

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
docosanyl tetracosanoate

> <Source_Id>
CPD-7819

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
docosanyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19990

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
dodecyl hexacosanoate

> <Source_Id>
CPD-7818

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dodecyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC

> <MMDid>
19991

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
dodecyl tetracosanoate

> <Source_Id>
CPD-7817

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dodecyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC

> <MMDid>
19992

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
dotriacontanyl hexadecanoate

> <Source_Id>
CPD-7816

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dotriacontanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
19993

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
dotriacontanyl icosanoate

> <Source_Id>
CPD-7815

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dotriacontanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
19994

> <Molecular_Formula>
C52H104O2

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.80363

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
dotriacontanyl docosanoate

> <Source_Id>
CPD-7814

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dotriacontanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19995

> <Molecular_Formula>
C54H108O2

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.83493

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
dotriacontanyl octadecanoate

> <Source_Id>
CPD-7813

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dotriacontanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
19996

> <Molecular_Formula>
C50H100O2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.77233

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
eicosanyl docosanoate

> <Source_Id>
CPD-7802

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19997

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
eicosanyl icosanoate

> <Source_Id>
CPD-7801

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
19998

> <Molecular_Formula>
C40H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.61583

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
eicosanyl hexacosanoate

> <Source_Id>
CPD-7800

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC

> <MMDid>
19999

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
eicosanyl hexadecanoate

> <Source_Id>
CPD-7799

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
20000

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
eicosanyl octacosanoate

> <Source_Id>
CPD-7798

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20001

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
eicosanyl octadecanoate

> <Source_Id>
CPD-7797

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20002

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
eicosanyl tetracosanoate

> <Source_Id>
CPD-7796

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
eicosanyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20003

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
hexacosanyl docosanoate

> <Source_Id>
CPD-7795

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexacosanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20004

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
hexacosanyl icosanoate

> <Source_Id>
CPD-7794

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexacosanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
20005

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
hexacosanyl hexacosanoate

> <Source_Id>
CPD-7793

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexacosanyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20006

> <Molecular_Formula>
C52H104O2

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.80363

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
hexacosanyl hexadecanoate

> <Source_Id>
CPD-7792

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexacosanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
20007

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
hexacosanyl octadecanoate

> <Source_Id>
CPD-7791

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexacosanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20008

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
hexadecyl docosanoate

> <Source_Id>
CPD-7788

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexadecyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
20009

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
hexadecyl icosanoate

> <Source_Id>
CPD-7787

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexadecyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
20010

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
hexadecyl hexacosanoate
LMFA07010009

> <Source_Id>
CPD-7786
LMFA07010009

> <Source>
BioCyc
LipidMaps

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
hexadecyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
20011

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
hexadecyl octacosanoate

> <Source_Id>
CPD-7785

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexadecyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
20012

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
hexadecyl tetracosanoate

> <Source_Id>
CPD-7784

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hexadecyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
20013

> <Molecular_Formula>
C40H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.61583

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
octacosanyl docosanoate

> <Source_Id>
CPD-7783

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octacosanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20014

> <Molecular_Formula>
C50H100O2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.77233

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
octacosanyl icosanoate

> <Source_Id>
CPD-7782

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octacosanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
20015

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
octacosanyl hexadecanoate

> <Source_Id>
CPD-7781

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octacosanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
20016

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
octacosanyl octadecanoate

> <Source_Id>
CPD-7780

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octacosanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20017

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
octacosanyl tetracosanoate

> <Source_Id>
CPD-7779

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octacosanyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20018

> <Molecular_Formula>
C52H104O2

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.80363

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
triacontanyl tetracosanoate

> <Source_Id>
CPD-7778

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontanyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20019

> <Molecular_Formula>
C54H108O2

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.83493

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
triacontanyl octadecanoate

> <Source_Id>
CPD-7777

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20020

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
triacontanyl hexadecanoate

> <Source_Id>
CPD-7776

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
20021

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
triacontanyl docosanoate

> <Source_Id>
CPD-7775

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20022

> <Molecular_Formula>
C52H104O2

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.80363

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
triacontanyl icosanoate

> <Source_Id>
CPD-7774

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
triacontanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
20023

> <Molecular_Formula>
C50H100O2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.77233

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
tetratriacontanyl octadecanoate

> <Source_Id>
CPD-7773

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetratriacontanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20024

> <Molecular_Formula>
C52H104O2

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.80363

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
tetratriacontanyl hexadecanoate

> <Source_Id>
CPD-7772

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetratriacontanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
20025

> <Molecular_Formula>
C50H100O2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.77233

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
tetratriacontanyl icosanoate

> <Source_Id>
CPD-7771

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetratriacontanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
20026

> <Molecular_Formula>
C54H108O2

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.83493

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
tetradecyl octacosanoate

> <Source_Id>
CPD-7769

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetradecyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

> <MMDid>
20027

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
tetradecyl hexacosanoate

> <Source_Id>
CPD-7768

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetradecyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

> <MMDid>
20028

> <Molecular_Formula>
C40H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.61583

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
tetradecyl docosanoate

> <Source_Id>
CPD-7767

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetradecyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

> <MMDid>
20029

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
tetradecyl tetracosanoate

> <Source_Id>
CPD-7766

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetradecyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

> <MMDid>
20030

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
tetracosanyl octacosanoate

> <Source_Id>
CPD-7765

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetracosanyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20031

> <Molecular_Formula>
C52H104O2

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.80363

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Synonyms>
tetracosanyl tetracosanoate

> <Source_Id>
CPD-7764

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetracosanyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20032

> <Molecular_Formula>
C48H96O2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.74103

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
tetracosanyl octadecanoate

> <Source_Id>
CPD-7763

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetracosanyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20033

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
tetracosanyl hexadecanoate

> <Source_Id>
CPD-7762

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetracosanyl hexadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <MMDid>
20034

> <Molecular_Formula>
C40H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.61583

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
tetracosanyl icosanoate

> <Source_Id>
CPD-7761

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetracosanyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
20035

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
tetracosanyl docosanoate

> <Source_Id>
CPD-7760

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetracosanyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
20036

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
octyl octacosanoate

> <Source_Id>
CPD-7759

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC

> <MMDid>
20037

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Synonyms>
octadecyl tetracosanoate

> <Source_Id>
CPD-7758

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecyl tetracosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

> <MMDid>
20038

> <Molecular_Formula>
C42H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.64713

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Synonyms>
octadecyl octadecanoate

> <Source_Id>
CPD-7757

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecyl octadecanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
20039

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
octadecyl octacosanoate

> <Source_Id>
CPD-7756

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecyl octacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

> <MMDid>
20040

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Synonyms>
octadecyl hexacosanoate

> <Source_Id>
CPD-7755

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecyl hexacosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

> <MMDid>
20041

> <Molecular_Formula>
C44H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.67843

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Synonyms>
octadecyl icosanoate

> <Source_Id>
CPD-7754

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecyl icosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

> <MMDid>
20042

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Synonyms>
octadecyl docosanoate

> <Source_Id>
CPD-7753

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octadecyl docosanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

> <MMDid>
20043

> <Molecular_Formula>
C40H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.61583

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
methyl pyruvate

> <Source_Id>
CPD-3573

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methyl pyruvate

> <Canonical_Smiles>
COC(=O)C(=O)C

> <MMDid>
20044

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
M  CHG  2   2  -1   4  -1
M  END
> <Synonyms>
phosphite

> <Source_Id>
CPD-27

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphite

> <Canonical_Smiles>
[O-]P(=O)[O-]

> <MMDid>
20045

> <Molecular_Formula>
HO3P

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
79.965234

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  1
M  CHG  1   1   3
M  END
> <Synonyms>
Co3+
Co3+

> <Source_Id>
CO+3
CPD-4601

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
Co3+

> <Canonical_Smiles>
[Co+3]

> <MMDid>
20046

> <Molecular_Formula>
Co

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
58.9348472

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Se  0  0  0  0  0 15
M  END
> <Synonyms>
Se4+

> <Source_Id>
SE+4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Se4+

> <Canonical_Smiles>
[Se]

> <MMDid>
20047

> <Molecular_Formula>
Se

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.9224766

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  3
M  CHG  1   1   1
M  END
> <Synonyms>
Co1+

> <Source_Id>
CO+1

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Co1+

> <Canonical_Smiles>
[Co+]

> <MMDid>
20048

> <Molecular_Formula>
Co

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
58.9337492

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Cr+2

> <Source_Id>
CR+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cr+2

> <Canonical_Smiles>
[Cr+2]

> <MMDid>
20049

> <Molecular_Formula>
Cr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
51.9416099

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Rb  0  3
M  CHG  1   1   1
M  END
> <Synonyms>
Rb+

> <Source_Id>
RB+

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Rb+

> <Canonical_Smiles>
[Rb+]

> <MMDid>
20050

> <Molecular_Formula>
Rb

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
1

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
84.9123383

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ag  0  3
M  CHG  1   1   1
M  END
> <Synonyms>
Ag+

> <Source_Id>
AG+

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ag+

> <Canonical_Smiles>
[Ag+]

> <MMDid>
20051

> <Molecular_Formula>
Ag

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
1

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
106.905642

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Co2+

> <Source_Id>
CO+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Co2+

> <Canonical_Smiles>
[Co+2]

> <MMDid>
20052

> <Molecular_Formula>
Co

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
58.9342982

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  3
M  CHG  1   1   1
M  END
> <Synonyms>
Cu+

> <Source_Id>
CU+

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cu+

> <Canonical_Smiles>
[Cu+]

> <MMDid>
20053

> <Molecular_Formula>
Cu

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
62.9301501

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Cu2+

> <Source_Id>
CU+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cu2+

> <Canonical_Smiles>
[Cu+2]

> <MMDid>
20054

> <Molecular_Formula>
Cu

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
62.9306991

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pd  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Pd2+

> <Source_Id>
PD+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Pd2+

> <Canonical_Smiles>
[Pd+2]

> <MMDid>
20055

> <Molecular_Formula>
Pd

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
1

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
105.904581

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Zn2+

> <Source_Id>
ZN+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Zn2+

> <Canonical_Smiles>
[Zn+2]

> <MMDid>
20056

> <Molecular_Formula>
Zn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
63.9302446

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Mn2+

> <Source_Id>
MN+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mn2+

> <Canonical_Smiles>
[Mn+2]

> <MMDid>
20057

> <Molecular_Formula>
Mn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
54.9391476

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  1
M  CHG  1   1   3
M  END
> <Synonyms>
Cr3+

> <Source_Id>
CR+3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cr3+

> <Canonical_Smiles>
[Cr+3]

> <MMDid>
20058

> <Molecular_Formula>
Cr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
51.9421589

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0
M  CHG  1   1   6
M  END
> <Synonyms>
Cr6+

> <Source_Id>
CPD-4762

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Cr6+

> <Canonical_Smiles>
[Cr+6]

> <MMDid>
20059

> <Molecular_Formula>
Cr

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
6

> <accurate_mass>
51.9438059

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Sn  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Sn2+

> <Source_Id>
CPD-1490

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Sn2+

> <Canonical_Smiles>
[Sn+2]

> <MMDid>
20060

> <Molecular_Formula>
Sn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
119.9032946

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Be  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Be2+

> <Source_Id>
CPD-1492

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Be2+

> <Canonical_Smiles>
[Be+2]

> <MMDid>
20061

> <Molecular_Formula>
Be

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
1

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
9.0132801

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  1
M  CHG  1   1   3
M  END
> <Synonyms>
Mn+3

> <Source_Id>
MN+3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mn+3

> <Canonical_Smiles>
[Mn+3]

> <MMDid>
20062

> <Molecular_Formula>
Mn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
54.9396966

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
M  CHG  1   1   3
M  END
> <Synonyms>
Al3+

> <Source_Id>
CPD-1484

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Al3+

> <Canonical_Smiles>
[Al+3]

> <MMDid>
20063

> <Molecular_Formula>
Al

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
26.98318544

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ag  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Ag2+

> <Source_Id>
CPD-1486

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ag2+

> <Canonical_Smiles>
[Ag+2]

> <MMDid>
20064

> <Molecular_Formula>
Ag

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
1

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
106.906191

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mo  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Mo2+

> <Source_Id>
MO+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Mo2+

> <Canonical_Smiles>
[Mo+2]

> <MMDid>
20065

> <Molecular_Formula>
Mo

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
91.907908

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 As  0  0
M  CHG  1   1   5
M  END
> <Synonyms>
As+5

> <Source_Id>
AS+5

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
As+5

> <Canonical_Smiles>
[As+5]

> <MMDid>
20066

> <Molecular_Formula>
As

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
5

> <accurate_mass>
74.9243414

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 W   0  0
M  CHG  1   1   6
M  END
> <Synonyms>
W+6

> <Source_Id>
W+6

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
W+6

> <Canonical_Smiles>
[W+6]

> <MMDid>
20067

> <Molecular_Formula>
W

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
6

> <accurate_mass>
179.95

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
M  END
> <Synonyms>
4-methylthiobutylhydroximate

> <Source_Id>
3-METHYLTHIOPROPYLHYDROXAMIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-methylthiobutylhydroximate

> <Canonical_Smiles>
CSCCCC(=NO)S

> <MMDid>
20068

> <Molecular_Formula>
C5H11NOS2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.028206

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
M  END
> <Synonyms>
3-methylthiopropyl-desulfoglucosinolate

> <Source_Id>
3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylthiopropyl-desulfoglucosinolate

> <Canonical_Smiles>
CSCCCC(=NO)SC1OC(O)C(O)C(O)C1CO

> <MMDid>
20069

> <Molecular_Formula>
C11H21NO6S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.081031

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
M  END
> <Synonyms>
4-methylthiobutanaldoxime

> <Source_Id>
3-METHYLTHIOPROPANALDOXIME

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-methylthiobutanaldoxime

> <Canonical_Smiles>
CSCCCC=NO

> <MMDid>
20070

> <Molecular_Formula>
C5H11NOS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.056135

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
M  END
> <Synonyms>
phenylacetothiohydroximate

> <Source_Id>
PHENYLACETOTHIOHYDROXIMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylacetothiohydroximate

> <Canonical_Smiles>
ON=C(S)Cc1ccccc1

> <MMDid>
20071

> <Molecular_Formula>
C8H9NOS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.040485

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  3
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  6  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
M  END
> <Synonyms>
indolylmethylthiohydroximate

> <Source_Id>
CPD-1861

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indolylmethylthiohydroximate

> <Canonical_Smiles>
ON=C(S)Cc1c[nH]c2ccccc12

> <MMDid>
20072

> <Molecular_Formula>
C10H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.051384

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 17  2  3
 19 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 18  1  0
M  END
> <Synonyms>
indolylmethyl-desulfoglucosinolate

> <Source_Id>
CPD-1862

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indolylmethyl-desulfoglucosinolate

> <Canonical_Smiles>
OCC1C(OC(O)C(O)C1O)SC(=NO)Cc2c[nH]c3ccccc23

> <MMDid>
20073

> <Molecular_Formula>
C16H20N2O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.104209

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
phenylacetaldoxime

> <Source_Id>
PHENYLACETALDOXIME

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylacetaldoxime

> <Canonical_Smiles>
ON=CCc1ccccc1

> <MMDid>
20074

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <Synonyms>
N-methyl-beta-alanine

> <Source_Id>
CPD-6141

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methyl-beta-alanine

> <Canonical_Smiles>
CNCCC(=O)O

> <MMDid>
20075

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <Synonyms>
N,N-dimethyl-beta-alanine

> <Source_Id>
CPD-6142

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N,N-dimethyl-beta-alanine

> <Canonical_Smiles>
CN(C)CCC(=O)O

> <MMDid>
20076

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Synonyms>
L-threonine O-3-phosphate
phosphothreonine
Phosphonothreonine

> <Source_Id>
L-THREONINE-O-3-PHOSPHATE
PHOSPHOTHREONINE
DB02482

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L-threonine O-3-phosphate

> <Canonical_Smiles>
CC(OP(=O)(O)O)C(N)C(=O)O

> <MMDid>
20077

> <Molecular_Formula>
C4H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.024576

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  3  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
N2-malonyl-D-tryptophan

> <Source_Id>
N2-MALONYL-D-TRYPTOPHAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-malonyl-D-tryptophan

> <Canonical_Smiles>
OC(=O)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
20078

> <Molecular_Formula>
C14H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.090273

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  8  2  3
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  9  1  0
M  END
> <Synonyms>
N-methyltryptophan

> <Source_Id>
N-METHYLTRYPTOPHAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-methyltryptophan

> <Canonical_Smiles>
CNC(Cc1c[nH]c2ccccc12)C(=O)O

> <MMDid>
20079

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
24:1-18:3-PS

> <Source_Id>
CPD-8704

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:1-18:3-PS

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20080

> <Molecular_Formula>
C48H86NO10P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.598936

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:0-18:2-PS

> <Source_Id>
CPD-8397

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:2-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20081

> <Molecular_Formula>
C44H82NO10P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.567636

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:0-18:3-PS

> <Source_Id>
CPD-8398

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:3-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20082

> <Molecular_Formula>
C44H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.551986

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:0-18:1-PS

> <Source_Id>
CPD-8396

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:0-18:1-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
20083

> <Molecular_Formula>
C44H84NO10P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.583286

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
22:0-18:3-PS

> <Source_Id>
CPD-8406

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:3-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20084

> <Molecular_Formula>
C46H84NO10P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.583286

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
22:0-18:2-PS

> <Source_Id>
CPD-8405

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:2-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20085

> <Molecular_Formula>
C46H86NO10P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.598936

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
22:0-18:1-PS

> <Source_Id>
CPD-8404

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:0-18:1-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
20086

> <Molecular_Formula>
C46H88NO10P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.614586

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:2-18:2-PS

> <Source_Id>
CPD-8401

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:2-PS

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20087

> <Molecular_Formula>
C44H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.536336

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:3-18:3-PS

> <Source_Id>
CPD-8403

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:3-18:3-PS

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20088

> <Molecular_Formula>
C44H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.505036

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:1-18:3-PS

> <Source_Id>
CPD-8400

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:3-PS

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20089

> <Molecular_Formula>
C44H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.536336

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:2-18:3-PS

> <Source_Id>
CPD-8402

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:2-18:3-PS

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20090

> <Molecular_Formula>
C44H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.520686

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
20:1-18:2-PS

> <Source_Id>
CPD-8399

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
20:1-18:2-PS

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20091

> <Molecular_Formula>
C44H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.551986

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
26:0-18:2-PS

> <Source_Id>
CPD-8412

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
26:0-18:2-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20092

> <Molecular_Formula>
C50H94NO10P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
899.661536

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:0-18:2-PS

> <Source_Id>
CPD-8337

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:2-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20093

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:0-18:1-PS

> <Source_Id>
CPD-8336

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:1-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
20094

> <Molecular_Formula>
C42H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.551986

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
16:1-18:3-PS

> <Source_Id>
CPD-8335

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:1-18:3-PS

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20095

> <Molecular_Formula>
C40H70NO10P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.473736

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Synonyms>
26:0-18:3-PS

> <Source_Id>
CPD-8413

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
26:0-18:3-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20096

> <Molecular_Formula>
C50H92NO10P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.645886

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
16:0-18:3-PS

> <Source_Id>
CPD-8334

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:3-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20097

> <Molecular_Formula>
C40H72NO10P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.489386

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
16:0-18:2-PS

> <Source_Id>
CPD-8333

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:2-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20098

> <Molecular_Formula>
C40H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.505036

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Synonyms>
16:0-18:1-PS

> <Source_Id>
CPD-8332

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
16:0-18:1-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
20099

> <Molecular_Formula>
C40H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.520686

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
24:1-18:2-PS

> <Source_Id>
CPD-8411

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:1-18:2-PS

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20100

> <Molecular_Formula>
C48H88NO10P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.614586

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:3-18:3-PS

> <Source_Id>
CPD-8342

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:3-18:3-PS

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20101

> <Molecular_Formula>
C42H70NO10P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.473736

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:2-18:3-PS

> <Source_Id>
CPD-8341

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:3-PS

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20102

> <Molecular_Formula>
C42H72NO10P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.489386

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:2-18:2-PS

> <Source_Id>
CPD-8340

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:2-18:2-PS

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20103

> <Molecular_Formula>
C42H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.505036

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
24:0-18:3-PS

> <Source_Id>
CPD-8410

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:0-18:3-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20104

> <Molecular_Formula>
C48H88NO10P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.614586

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:0-18:3-PS

> <Source_Id>
CPD-8339

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:0-18:3-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20105

> <Molecular_Formula>
C42H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.520686

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Synonyms>
18:1-18:2-PS

> <Source_Id>
CPD-8338

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
18:1-18:2-PS

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20106

> <Molecular_Formula>
C42H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.520686

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
24:0-18:2-PS

> <Source_Id>
CPD-8409

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:0-18:2-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
20107

> <Molecular_Formula>
C48H90NO10P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.630236

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Synonyms>
24:0-18:1-PS

> <Source_Id>
CPD-8408

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
24:0-18:1-PS

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
20108

> <Molecular_Formula>
C48H92NO10P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.645886

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Synonyms>
22:1-18:3-PS

> <Source_Id>
CPD-8407

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
22:1-18:3-PS

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
20109

> <Molecular_Formula>
C46H82NO10P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.567636

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
fructoselysine

> <Source_Id>
FRUCTOSELYSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
fructoselysine

> <Canonical_Smiles>
NC(CCCCN[CH2]1OC(CO)C(O)C(O)C1=O)C(=O)O

> <MMDid>
20110

> <Molecular_Formula>
C12H23N2O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.150528

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  3
 15  7  1  0
M  END
> <Synonyms>
diiodo-L-tyrosine
3,5-Diiodotyrosine

> <Source_Id>
DIIODO-L-TYROSINE
DB03374

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
diiodo-L-tyrosine

> <Canonical_Smiles>
NC(Cc1cc(I)c(O)c(I)c1)C(=O)O

> <MMDid>
20111

> <Molecular_Formula>
C9H9I2NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.86718

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Synonyms>
homomethionine

> <Source_Id>
HOMOMETHIONINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
homomethionine

> <Canonical_Smiles>
CSCCCC(N)C(=O)O

> <MMDid>
20112

> <Molecular_Formula>
C6H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.0667

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  1  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
isowillardiine

> <Source_Id>
ISOWILLARDIINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isowillardiine

> <Canonical_Smiles>
NC(CN1C(=O)NC=CC1=O)C(=O)O

> <MMDid>
20113

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
L-Methionine sulfone

> <Source_Id>
CPD-3739

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Methionine sulfone

> <Canonical_Smiles>
NC(CCS(=O)(=O)O)C(=O)O

> <MMDid>
20114

> <Molecular_Formula>
C4H9NO5S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.020145

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  7  1  0
M  END
> <Synonyms>
willardiine
Willardiine

> <Source_Id>
3-URACIL-1-YL-L-SERINE
DB04129

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
willardiine

> <Canonical_Smiles>
NC(CN1C=CC(=O)NC1=O)C(=O)O

> <MMDid>
20115

> <Molecular_Formula>
C7H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.059307

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Synonyms>
pyrrolysine

> <Source_Id>
CPD-3321

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrrolysine

> <Canonical_Smiles>
CC1CC=NC1C(=O)NCCCCC(N)C(=O)O

> <MMDid>
20116

> <Molecular_Formula>
C12H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.158292

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15  9  1  0
M  END
> <Synonyms>
4-fluorotryptophan

> <Source_Id>
CPD0-922

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-fluorotryptophan

> <Canonical_Smiles>
NC(Cc1c[nH]c2cccc(F)c12)C(=O)O

> <MMDid>
20117

> <Molecular_Formula>
C11H11FN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.0804562

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
M  END
> <Synonyms>
indolmycin

> <Source_Id>
CPD0-920

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indolmycin

> <Canonical_Smiles>
CNC1=NC(=O)C(O1)C(C)c2c[nH]c3ccccc23

> <MMDid>
20118

> <Molecular_Formula>
C14H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.116427

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
3-sulfinoalanine
3-Sulfinoalanine

> <Source_Id>
3-SULFINOALANINE
DB02153

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-sulfinoalanine

> <Canonical_Smiles>
NC(CS(=O)O)C(=O)O

> <MMDid>
20119

> <Molecular_Formula>
C3H7NO4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.00958

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  8  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  END
> <Synonyms>
5'-phosphoribosyl-N-formylglycineamide

> <Source_Id>
5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-phosphoribosyl-N-formylglycineamide

> <Canonical_Smiles>
OC1C(O)C(NC(=O)CNC=O)OC1COP(=O)(O)O

> <MMDid>
20120

> <Molecular_Formula>
C8H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.05152

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  6  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Synonyms>
5-phospho-ribosyl-glycineamide

> <Source_Id>
5-PHOSPHO-RIBOSYL-GLYCINEAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-phospho-ribosyl-glycineamide

> <Canonical_Smiles>
NCC(=O)NC1OC(COP(=O)(O)O)C(O)C1O

> <MMDid>
20121

> <Molecular_Formula>
C7H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.056605

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  8  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  END
> <Synonyms>
5-phosphoribosyl-N-formylglycineamidine

> <Source_Id>
5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-phosphoribosyl-N-formylglycineamidine

> <Canonical_Smiles>
OC1C(O)C(NC(=N)CNC=O)OC1COP(=O)(O)O

> <MMDid>
20122

> <Molecular_Formula>
C8H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.067504

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  2   2   1   3  -1
M  END
> <Synonyms>
6-diazo-5-oxo-L-norleucine

> <Source_Id>
6-DIAZO-5-OXO-L-NORLEUCINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-diazo-5-oxo-L-norleucine

> <Canonical_Smiles>
NC(CCC(=O)C=[N+]=[N-])C(=O)O

> <MMDid>
20123

> <Molecular_Formula>
C6H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.064392

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 17  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
S-adenosyl-L-homocysteine
S-Adenosyl-L-Homocysteine

> <Source_Id>
ADENOSYL-HOMO-CYS
DB01752

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
S-adenosyl-L-homocysteine

> <Canonical_Smiles>
NC(CCSCC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
20124

> <Molecular_Formula>
C14H20N6O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.12159

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
N-carbamoyl-L-aspartate
N-Carbamoyl-L-Aspartate

> <Source_Id>
CARBAMYUL-L-ASPARTATE
DB04252

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N-carbamoyl-L-aspartate

> <Canonical_Smiles>
NC(=O)NC(CC(=O)O)C(=O)O

> <MMDid>
20125

> <Molecular_Formula>
C5H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.043323

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
D-alanyl-D-alanine

> <Source_Id>
D-ALA-D-ALA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-alanyl-D-alanine

> <Canonical_Smiles>
CC(N)C(=O)NC(C)C(=O)O

> <MMDid>
20126

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Synonyms>
homoserine
L-Homoserine

> <Source_Id>
HOMO-SER
DB04193

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
homoserine

> <Canonical_Smiles>
NC(CCO)C(=O)O

> <MMDid>
20127

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
L-aspartate-semialdehyde

> <Source_Id>
L-ASPARTATE-SEMIALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-aspartate-semialdehyde

> <Canonical_Smiles>
NC(CC=O)C(=O)O

> <MMDid>
20128

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  2  0
  1  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   3   1   4  -1
M  END
> <Synonyms>
L-azaserine

> <Source_Id>
L-AZASERINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-azaserine

> <Canonical_Smiles>
NC(COC(=O)C=[N+]=[N-])C(=O)O

> <MMDid>
20129

> <Molecular_Formula>
C5H7N3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.043657

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
L-aspartyl-4-phosphate
Phosphoaspartate
Phosphorylated Aspartate
Aspartyl Phosphate

> <Source_Id>
L-BETA-ASPARTYL-P
DB01857
DB03713
DB04247

> <Source>
BioCyc
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug

> <PreferredName>
L-aspartyl-4-phosphate

> <Canonical_Smiles>
NC(CC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
20130

> <Molecular_Formula>
C4H8NO7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.003841

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
L-gamma-glutamylcysteine
Gamma-Glutamylcysteine

> <Source_Id>
L-GAMMA-GLUTAMYLCYSTEINE
DB03408

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-gamma-glutamylcysteine

> <Canonical_Smiles>
NC(CCC(=O)NC(CS)C(=O)O)C(=O)O

> <MMDid>
20131

> <Molecular_Formula>
C8H14N2O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.062344

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Synonyms>
L-glutamate gamma-semialdehyde
4-Carboxy-4-Aminobutanal

> <Source_Id>
L-GLUTAMATE_GAMMA-SEMIALDEHYDE
DB04388

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-glutamate gamma-semialdehyde

> <Canonical_Smiles>
NC(CCC=O)C(=O)O

> <MMDid>
20132

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
M  END
> <Synonyms>
O-phospho-L-homoserine

> <Source_Id>
O-PHOSPHO-L-HOMOSERINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-phospho-L-homoserine

> <Canonical_Smiles>
NC(CCOP(=O)(O)O)C(=O)O

> <MMDid>
20133

> <Molecular_Formula>
C4H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.024576

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
L-histidine

> <Source_Id>
HIS

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-histidine

> <Canonical_Smiles>
NC(Cc1cnc[nH]1)C(=O)O

> <MMDid>
20134

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 13  1  0
M  END
> <Synonyms>
acetylmaltose

> <Source_Id>
ACETYLMALTOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acetylmaltose

> <Canonical_Smiles>
CC(=O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <MMDid>
20135

> <Molecular_Formula>
C14H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.12678

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 29  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  2  3
 38 32  1  0
M  END
> <Synonyms>
ADP-D-glucose

> <Source_Id>
ADP-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ADP-D-glucose

> <Canonical_Smiles>
Nc1ncnc2ncn(C3OC(COP(=O)(O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c12

> <MMDid>
20136

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate

> <Source_Id>
CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(=O)CNc1ccccc1C(=O)O

> <MMDid>
20137

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14  7  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 17  1  0
M  END
> <Synonyms>
arbutin-6-phosphate

> <Source_Id>
CPD-1162

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
arbutin-6-phosphate

> <Canonical_Smiles>
OC1C(O)C(COP(=O)(O)O)OC(Oc2ccc(O)cc2)C1O

> <MMDid>
20138

> <Molecular_Formula>
C12H17O10P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.055937

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 10  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
M  END
> <Synonyms>
salicin-6-phosphate

> <Source_Id>
CPD-1181

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salicin-6-phosphate

> <Canonical_Smiles>
OCc1ccccc1OC2OC(COP(=O)(O)O)C(O)C(O)C2O

> <MMDid>
20139

> <Molecular_Formula>
C13H19O10P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.071587

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
D-ribulose-1-phosphate

> <Source_Id>
D-RIBULOSE-1-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-ribulose-1-phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
20140

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
1-deoxy-D-xylulose 5-phosphate
1-Deoxy-D-Xylulose-5-Phosphate

> <Source_Id>
DEOXYXYLULOSE-5P
DB02496

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
1-deoxy-D-xylulose 5-phosphate

> <Canonical_Smiles>
CC(=O)C(O)C(O)COP(=O)(O)O

> <MMDid>
20141

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Synonyms>
dTDP-D-glucose
2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose

> <Source_Id>
DTDP-D-GLUCOSE
DB03751

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dTDP-D-glucose

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)NC1=O

> <MMDid>
20142

> <Molecular_Formula>
C16H26N2O16P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.075762

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
M  END
> <Synonyms>
dTDP-4-dehydro-6-deoxy-D-glucose
dTDP-4-dehydro-6-deoxy-L-mannose

> <Source_Id>
DTDP-DEOH-DEOXY-GLUCOSE
DTDP-DEOH-DEOXY-MANNOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
dTDP-4-dehydro-6-deoxy-D-glucose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(CC2O)N3C=C(C)C(=O)NC3=O)C(O)C(O)C1=O

> <MMDid>
20143

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  CHG  1   2  -1
M  END
> <Synonyms>
erythronate-4-phosphate

> <Source_Id>
ERYTHRONATE-4P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
erythronate-4-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(=O)[O-]

> <MMDid>
20144

> <Molecular_Formula>
C4H8O8P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
214.995133

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
fructose-1-phosphate

> <Source_Id>
FRU1P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
fructose-1-phosphate

> <Canonical_Smiles>
OCC1OC(O)(COP(=O)(O)O)C(O)C1O

> <MMDid>
20145

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
M  END
> <Synonyms>
fructose-1,6-bisphosphate
tagatose-1,6-bisphosphate
Fructose-1,6-Diphosphate

> <Source_Id>
FRUCTOSE-16-DIPHOSPHATE
TAGATOSE-1-6-DIPHOSPHATE
DB04551

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
fructose-1,6-bisphosphate

> <Canonical_Smiles>
OC1C(O)C(O)(COP(=O)(O)O)OC1COP(=O)(O)O

> <MMDid>
20146

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  1  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
M  END
> <Synonyms>
fuculose-1-phosphate
rhamnulose-1-phosphate

> <Source_Id>
FUCULOSE-1P
RHAMNULOSE-1P

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
fuculose-1-phosphate

> <Canonical_Smiles>
CC1OC(OP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
20147

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 28  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  3
 37 29  1  0
 36 38  1  0
M  END
> <Synonyms>
GDP-4-dehydro-6-L-deoxygalactose
GDP-4-dehydro-6-deoxy-D-mannose

> <Source_Id>
GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE
GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
GDP-4-dehydro-6-L-deoxygalactose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)n3cnc4C(=O)NC(=Nc34)N)C(O)C(O)C1=O

> <MMDid>
20148

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.066594

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 11  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 21  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 28  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 29  1  0
M  END
> <Synonyms>
GDP-L-fucose
GDP-D-rhamnose
Guanosine-5'-Diphosphate-Rhamnose

> <Source_Id>
GUANOSINE_DIPHOSPHATE_FUCOSE
CPD-353
DB02547

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
GDP-L-fucose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)n3cnc4C(=O)NC(=Nc34)N)C(O)C(O)C1O

> <MMDid>
20149

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  1  1  0
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
N-acetylmuramate

> <Source_Id>
NACMUR

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylmuramate

> <Canonical_Smiles>
CC(OC1C(O)C(CO)OC(O)C1NC(=O)C)C(=O)O

> <MMDid>
20150

> <Molecular_Formula>
C11H19NO8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.111069

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  3  1  0
M  END
> <Synonyms>
ribose-1-phosphate
Ribose-1-Phosphate

> <Source_Id>
RIBOSE-1P
DB03101

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
ribose-1-phosphate

> <Canonical_Smiles>
OCC1OC(OP(=O)(O)O)C(O)C1O

> <MMDid>
20151

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 17  1  0
M  END
> <Synonyms>
trehalose 6-phosphate
Trehalose-6-Phosphate

> <Source_Id>
TREHALOSE-6P
DB02430

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
trehalose 6-phosphate

> <Canonical_Smiles>
OCC1OC(OC2OC(COP(=O)(O)O)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
20152

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 11  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 20  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 27  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  2  3
 36 28  1  0
M  END
> <Synonyms>
ADP-ribose

> <Source_Id>
ADENOSINE_DIPHOSPHATE_RIBOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ADP-ribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OC4OC(CO)C(O)C4O)C(O)C3O

> <MMDid>
20153

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 23  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 30  1  0
M  END
> <Synonyms>
UDP-D-glucuronate
UDP-L-iduronate
Udp-Glucuronic Acid

> <Source_Id>
UDP-GLUCURONATE
CPD-223
DB03041

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
UDP-D-glucuronate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)OC(C1O)C(=O)O

> <MMDid>
20154

> <Molecular_Formula>
C15H22N2O18P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.034292

$$$$

  SciTegic01210910592D

 80 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 24  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  3
 38 31  1  0
  6 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 50 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 59 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  2  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine

> <Source_Id>
C1

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(=O)O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
20155

> <Molecular_Formula>
C41H65N9O28P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
9

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1193.341435

$$$$

  SciTegic01210910592D

 77 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
  6 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 52  5  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 63  1  0
 68 69  1  0
 65 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  2  3
 77 70  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Source_Id>
C3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)O

> <MMDid>
20156

> <Molecular_Formula>
C40H65N9O26P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
9

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1149.351605

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 30  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 37  1  0
 19 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 18  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Synonyms>
UDP-2,3-bis(3-hydroxymyristoyl)glucosamine

> <Source_Id>
OH-MYRISTOYL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-2,3-bis(3-hydroxymyristoyl)glucosamine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)OC(CO)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
20157

> <Molecular_Formula>
C43H77N3O20P2

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.457571

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  6 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 44  1  0
 49 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  3
 58 51  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate
Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate

> <Source_Id>
UDP-AA-GLUTAMATE
DB02314

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate

> <Canonical_Smiles>
CC(NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
20158

> <Molecular_Formula>
C28H43N5O23P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.182414

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  6 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45  5  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 56  1  0
 61 62  1  0
 58 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  2  3
 70 63  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate

> <Source_Id>
UDP-AAGM-DIAMINOHEPTANEDIOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate

> <Canonical_Smiles>
CC(NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
20159

> <Molecular_Formula>
C35H55N7O26P2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.267207

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 30  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 37  1  0
M  END
> <Synonyms>
UDP-GlcNAc-enolpyruvate

> <Source_Id>
UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-GlcNAc-enolpyruvate

> <Canonical_Smiles>
CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)OC(CO)C(O)C1OC(=C)C(=O)O

> <MMDid>
20160

> <Molecular_Formula>
C20H29N3O19P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.087056

$$$$

  SciTegic01210910592D

 49 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 35  1  0
 40 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  3
 49 42  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramoyl-L-alanine
Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine

> <Source_Id>
UDP-ACETYLMURAMOYL-ALA
DB01673

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
UDP-N-acetylmuramoyl-L-alanine

> <Canonical_Smiles>
CC(NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)O

> <MMDid>
20161

> <Molecular_Formula>
C23H36N4O20P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.13982

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Synonyms>
UDP-D-galacto-1,4-furanose

> <Source_Id>
UDP-D-GALACTO-14-FURANOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-D-galacto-1,4-furanose

> <Canonical_Smiles>
OCC(O)C1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C1O

> <MMDid>
20162

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 29  1  0
M  END
> <Synonyms>
UDP-D-glucose
Glucose-Uridine-C1,5'-Diphosphate
Uridine-5'-Diphosphate-Mannose
Uridine Diphosphate Galactose
Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester

> <Source_Id>
UDP-GLUCOSE
DB01861
DB02421
DB03501
DB04355

> <Source>
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug
Drug

> <PreferredName>
UDP-D-glucose

> <Canonical_Smiles>
OCC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C(O)C1O

> <MMDid>
20163

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 30  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 37  1  0
M  END
> <Synonyms>
UDP-N-acetylmuramate

> <Source_Id>
UDP-N-ACETYLMURAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-N-acetylmuramate

> <Canonical_Smiles>
CC(OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C)C(=O)O

> <MMDid>
20164

> <Molecular_Formula>
C20H31N3O19P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.102706

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 18  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 41  1  0
 46 47  1  0
 43 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  3
 55 48  1  0
M  END
> <Synonyms>
UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine

> <Source_Id>
UDP-OHMYR-ACETYLGLUCOSAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C

> <MMDid>
20165

> <Molecular_Formula>
C31H53N3O19P2

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.274856

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 40 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 45  1  0
M  END
> <Synonyms>
UDP-3-O-(3-hydroxymyristoyl)glucosamine

> <Source_Id>
UDP-OHMYR-GLUCOSAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
UDP-3-O-(3-hydroxymyristoyl)glucosamine

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)OC1C(N)C(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)OC(CO)C1O

> <MMDid>
20166

> <Molecular_Formula>
C29H51N3O18P2

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.264291

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 10  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Synonyms>
salicin

> <Source_Id>
CPD-1142

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
salicin

> <Canonical_Smiles>
OCC1OC(Oc2cccc(CO)c2)C(O)C(O)C1O

> <MMDid>
20167

> <Molecular_Formula>
C13H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.105255

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
  8 11  1  0
 11 12  1  0
M  END
> <Synonyms>
fructose
Fructose

> <Source_Id>
FRU
DB04173

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
fructose

> <Canonical_Smiles>
OCC1OC(O)(CO)C(O)C1O

> <MMDid>
20168

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  1  1  0
  1 11  1  0
M  END
> <Synonyms>
L-fucose
L-rhamnose
rhamnulose
Rhamnose
beta-L-fucose
Alpha-D-Fucose
6-Deoxy-Alpha-D-Glucose
Fucose
Beta-D-Fucose
6-Deoxyglucose
Alpha-L-Fucose

> <Source_Id>
L-FUCOSE
RHAMNOSE
RHAMNULOSE
DB01869
DB03283
DB03485
DB03773
DB03965
DB04062
DB04319
DB04473

> <Source>
BioCyc
BioCyc
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Unspecified_Metabolite
Drug
Drug
Drug
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
L-fucose

> <Canonical_Smiles>
CC1OC(O)C(O)C(O)C1O

> <MMDid>
20169

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END
> <Synonyms>
L-fuculose

> <Source_Id>
L-FUCULOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-fuculose

> <Canonical_Smiles>
CC(O)C(O)C(O)C(=O)CO

> <MMDid>
20170

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 13  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 24  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 35  1  0
 44 45  1  0
M  END
> <Synonyms>
maltotetraose
Maltotetraose

> <Source_Id>
MALTOTETRAOSE
DB02237

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
maltotetraose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(O)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
20171

> <Molecular_Formula>
C24H42O21

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.221865

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Synonyms>
sucrose
Sucrose

> <Source_Id>
SUCROSE
DB02772

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
sucrose

> <Canonical_Smiles>
OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O

> <MMDid>
20172

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Synonyms>
fumarate
maleate

> <Source_Id>
FUM
MALEATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
fumarate

> <Canonical_Smiles>
OC(=O)C=CC(=O)O

> <MMDid>
20173

> <Molecular_Formula>
C4H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.01096

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 15  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Synonyms>
adenylo-succinate

> <Source_Id>
ADENYLOSUCC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adenylo-succinate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(NC(CC(=O)O)C(=O)O)ncnc23

> <MMDid>
20174

> <Molecular_Formula>
C14H18N5O11P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.074047

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 26  1  0
M  END
> <Synonyms>
CDP-D-glucose

> <Source_Id>
CDP-D-GLUCOSE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-D-glucose

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O

> <MMDid>
20175

> <Molecular_Formula>
C15H25N3O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.071011

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 17 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 30  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  3
 39 31  1  0
 38 40  1  0
M  END
> <Synonyms>
guanosine 3'-diphosphate 5'-triphosphate

> <Source_Id>
GDP-TP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
guanosine 3'-diphosphate 5'-triphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C3O)C(=O)N1

> <MMDid>
20176

> <Molecular_Formula>
C10H18N5O20P5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.92333

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 26  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  3
 35 27  1  0
 34 36  1  0
M  END
> <Synonyms>
guanosine 5'-diphosphate,3'-diphosphate
Guanosine-5',3'-Tetraphosphate

> <Source_Id>
GUANOSINE-5DP-3DP
DB04022

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
guanosine 5'-diphosphate,3'-diphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C3O)C(=O)N1

> <MMDid>
20177

> <Molecular_Formula>
C10H17N5O17P4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.956998

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  2  3
 21 22  1  0
 22 23  2  3
 23 14  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
M  END
> <Synonyms>
phosphoribosyl-AMP

> <Source_Id>
PHOSPHORIBOSYL-AMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphoribosyl-AMP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2C=Nc3c(ncn3C4OC(COP(=O)(O)O)C(O)C4O)C2=N

> <MMDid>
20178

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 15  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 23  2  3
 29 30  1  0
 30 31  2  3
 31 22  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 32  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  1  0
M  END
> <Synonyms>
phosphoribosyl-ATP

> <Source_Id>
PHOSPHORIBOSYL-ATP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphoribosyl-ATP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2C=Nc3c(ncn3C4OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C4O)C2=N

> <MMDid>
20179

> <Molecular_Formula>
C15H25N5O20P4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.004343

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  9  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 18  2  3
 18 10  1  0
M  END
> <Synonyms>
deoxyadenosine

> <Source_Id>
DEOXYADENOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxyadenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3CC(O)C(CO)O3

> <MMDid>
20180

> <Molecular_Formula>
C10H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.10184

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
M  END
> <Synonyms>
deoxycytidine
2'-Deoxycytidine

> <Source_Id>
DEOXYCYTIDINE
DB02594

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
deoxycytidine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CC(O)C(CO)O2

> <MMDid>
20181

> <Molecular_Formula>
C9H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.090607

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  3
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 11  1  0
  1 19  2  0
M  END
> <Synonyms>
deoxyguanosine

> <Source_Id>
DEOXYGUANOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxyguanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3CC(O)C(CO)O3)C(=O)N1

> <MMDid>
20182

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
M  END
> <Synonyms>
deoxyinosine

> <Source_Id>
DEOXYINOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
deoxyinosine

> <Canonical_Smiles>
OCC1OC(CC1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
20183

> <Molecular_Formula>
C10H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.085856

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
M  END
> <Synonyms>
deoxyuridine
2'-Deoxyuridine

> <Source_Id>
DEOXYURIDINE
DB02256

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
deoxyuridine

> <Canonical_Smiles>
OCC1OC(CC1O)N2C=CC(=O)NC2=O

> <MMDid>
20184

> <Molecular_Formula>
C9H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.074623

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  3  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  3
 17  9  1  0
M  END
> <Synonyms>
thymidine
Deoxythymidine

> <Source_Id>
THYMIDINE
DB04485

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
thymidine

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O

> <MMDid>
20185

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
adenosine
9-Beta-D-Xylofuranosyl-Adenine

> <Source_Id>
ADENOSINE
DB03528

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
adenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O

> <MMDid>
20186

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 10  1  0
M  END
> <Synonyms>
cytidine
Cytidine
CP-4055

> <Source_Id>
CYTIDINE
DB02097
DB05494

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
cytidine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O

> <MMDid>
20187

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
 18 20  1  0
M  END
> <Synonyms>
guanosine
Guanosine

> <Source_Id>
GUANOSINE
DB02857

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
guanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(CO)C(O)C3O)C(=O)N1

> <MMDid>
20188

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <Synonyms>
inosine

> <Source_Id>
INOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
inosine

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3C(=O)NC=Nc23

> <MMDid>
20189

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Synonyms>
uridine
Uridine

> <Source_Id>
URIDINE
DB02745

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
uridine

> <Canonical_Smiles>
OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O

> <MMDid>
20190

> <Molecular_Formula>
C9H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.069538

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  1  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
cyclic-AMP
Cyclic Adenosine Monophosphate

> <Source_Id>
CAMP
DB02527

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
cyclic-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC4COP(=O)(O)OC4C3O

> <MMDid>
20191

> <Molecular_Formula>
C10H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.052522

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12  1  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  3
 23 14  1  0
M  END
> <Synonyms>
cyclic-GMP
Cyclic Guanosine Monophosphate
Guanosine-3',5'-Monophosphate

> <Source_Id>
CGMP
DB02315
DB04536

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
cyclic-GMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC4COP(=O)(O)OC4C3O)C(=O)N1

> <MMDid>
20192

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.047437

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 17  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Synonyms>
dADP

> <Source_Id>
DADP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3CC(O)C(COP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
20193

> <Molecular_Formula>
C10H15N5O9P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.034504

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Synonyms>
dCDP

> <Source_Id>
DCDP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dCDP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CC(O)C(COP(=O)(O)OP(=O)(O)O)O2

> <MMDid>
20194

> <Molecular_Formula>
C9H15N3O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.023271

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 17  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 26 18  1  0
 25 27  1  0
M  END
> <Synonyms>
dGDP
2'-Deoxyguanosine-5'-Diphosphate

> <Source_Id>
DGDP
DB03491

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dGDP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3CC(O)C(COP(=O)(O)OP(=O)(O)O)O3)C(=O)N1

> <MMDid>
20195

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Synonyms>
dUDP
Deoxyuridine-5'-Diphosphate

> <Source_Id>
DUDP
DB03413

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dUDP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
20196

> <Molecular_Formula>
C9H14N2O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.007287

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Synonyms>
dTDP
Thymidine-5'- Diphosphate

> <Source_Id>
TDP
DB03103

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dTDP

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
20197

> <Molecular_Formula>
C10H16N2O11P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.022937

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  2  3
 27 19  1  0
M  END
> <Synonyms>
ADP
ADP group
Adenosine-5'-Diphosphate

> <Source_Id>
ADP
ADP-GROUP
DB03431

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
ADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
20198

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
M  END
> <Synonyms>
CDP
Cytidine-5'-Diphosphate

> <Source_Id>
CDP
DB04555

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
CDP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O

> <MMDid>
20199

> <Molecular_Formula>
C9H15N3O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.018186

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  3
 27 19  1  0
 26 28  1  0
M  END
> <Synonyms>
GDP
Guanosine-5'-Diphosphate

> <Source_Id>
GDP
DB04315

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
GDP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
20200

> <Molecular_Formula>
C10H15N5O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.024334

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Synonyms>
UDP
Uridine-5'-Diphosphate

> <Source_Id>
UDP
DB03435

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
UDP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
20201

> <Molecular_Formula>
C9H14N2O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.002202

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11  7  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
dAMP

> <Source_Id>
DAMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3CC(O)C(COP(=O)(O)O)O3

> <MMDid>
20202

> <Molecular_Formula>
C10H14N5O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.068172

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 14  1  0
 21 23  1  0
M  END
> <Synonyms>
dGMP

> <Source_Id>
DGMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dGMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3CC(O)C(COP(=O)(O)O)O3)C(=O)N1

> <MMDid>
20203

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Synonyms>
dUMP

> <Source_Id>
DUMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dUMP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
20204

> <Molecular_Formula>
C9H13N2O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.040955

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
dTMP

> <Source_Id>
TMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTMP

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
20205

> <Molecular_Formula>
C10H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.056605

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
AMP
AMP group

> <Source_Id>
AMP
AMP-GROUP

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)O)C(O)C3O

> <MMDid>
20206

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Synonyms>
CMP
Cytosine Arabinose-5'-Phosphate
Cytidine-5'-Monophosphate

> <Source_Id>
CMP
DB02456
DB03403

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
CMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
20207

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 15  1  0
 22 24  1  0
M  END
> <Synonyms>
GMP
Guanosine-5'-Monophosphate

> <Source_Id>
GMP
DB01972

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
GMP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
20208

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
inosine-5'-phosphate
Inosinic Acid

> <Source_Id>
IMP
DB04566

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
inosine-5'-phosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
20209

> <Molecular_Formula>
C10H13N4O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.047103

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
UMP
Uridine-5'-Monophosphate

> <Source_Id>
UMP
DB03685

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
UMP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
20210

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 21  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  2  3
 30 22  1  0
M  END
> <Synonyms>
dATP
2'-Deoxyadenosine 5'-Triphosphate

> <Source_Id>
DATP
DB03222

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
20211

> <Molecular_Formula>
C10H16N5O12P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.000836

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
M  END
> <Synonyms>
dCTP
2'-Deoxycytidine-5'-Triphosphate

> <Source_Id>
DCTP
DB03258

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dCTP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2

> <MMDid>
20212

> <Molecular_Formula>
C9H16N3O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.989603

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
M  END
> <Synonyms>
dUTP
Deoxyuridine-5'-Triphosphate

> <Source_Id>
DUTP
DB02333

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dUTP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
20213

> <Molecular_Formula>
C9H15N2O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.973619

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Synonyms>
dTTP
Thymidine-5'-Triphosphate

> <Source_Id>
TTP
DB02452

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dTTP

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
20214

> <Molecular_Formula>
C10H17N2O14P3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.989269

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 15  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  2  3
 31 23  1  0
M  END
> <Synonyms>
ATP

> <Source_Id>
ATP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
20215

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  2  3
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Synonyms>
CTP
Cytidine-5'-Triphosphate

> <Source_Id>
CTP
DB02431

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
CTP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O

> <MMDid>
20216

> <Molecular_Formula>
C9H16N3O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.984518

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 15  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 23  1  0
 30 32  1  0
M  END
> <Synonyms>
GTP
Guanosine-5'-Triphosphate

> <Source_Id>
GTP
DB04137

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
GTP

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
20217

> <Molecular_Formula>
C10H16N5O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.990666

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
  1 31  2  0
M  END
> <Synonyms>
ITP

> <Source_Id>
ITP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ITP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=O)NC=Nc23

> <MMDid>
20218

> <Molecular_Formula>
C10H15N4O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.979767

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  2  3
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Synonyms>
UTP
Uridine 5'-Triphosphate

> <Source_Id>
UTP
DB04005

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
UTP

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
20219

> <Molecular_Formula>
C9H15N2O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.968534

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
M  END
> <Synonyms>
p-nitrophenol

> <Source_Id>
P-NITROPHENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
p-nitrophenol

> <Canonical_Smiles>
Oc1ccc(cc1)N(=O)=O

> <MMDid>
20220

> <Molecular_Formula>
C6H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.026944

$$$$

  SciTegic01210910592D

 49 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  5  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Synonyms>
tetrahydropteroyltri-L-glutamate

> <Source_Id>
CPD-1301

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydropteroyltri-L-glutamate

> <Canonical_Smiles>
NC1=NC2=C(NC(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC=O)C(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
20221

> <Molecular_Formula>
C29H37N9O11

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
9

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.261256

$$$$

  SciTegic01210910592D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  2  0
  1 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 43 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
5-methyltetrahydropteroyltri-L-glutamate

> <Source_Id>
CPD-1302

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methyltetrahydropteroyltri-L-glutamate

> <Canonical_Smiles>
CN1C(CNc2ccc(cc2)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC=O)C(=O)O)C(=O)O)C(=O)O)CNC3=C1C(=O)NC(=N3)N

> <MMDid>
20222

> <Molecular_Formula>
C30H39N9O11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.276906

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
M  END
> <Synonyms>
3-methylcrotonyl-CoA

> <Source_Id>
3-METHYL-CROTONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylcrotonyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
20223

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
M  END
> <Synonyms>
acetyl-CoA

> <Source_Id>
ACETYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acetyl-CoA

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20224

> <Molecular_Formula>
C23H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.12578

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  2  0
 30 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 39  1  0
 41 44  1  0
 44 45  1  0
 44 46  2  3
 46 47  1  0
 47 48  2  3
 48 40  1  0
M  END
> <Synonyms>
coenzyme A
coenzyme-A-group
Coenzyme A

> <Source_Id>
CO-A
COA-GROUP
DB01992

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
20225

> <Molecular_Formula>
C21H36N7O16P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.115215

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
coumaroyl-CoA

> <Source_Id>
COUMARYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coumaroyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)cc4

> <MMDid>
20226

> <Molecular_Formula>
C30H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.151995

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Synonyms>
phenylacetyl-CoA

> <Source_Id>
CPD-207

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phenylacetyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4

> <MMDid>
20227

> <Molecular_Formula>
C29H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.15708

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  1 20  2  0
  1 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  CHG  1  16   1
M  END
> <Synonyms>
crotonobetainyl-CoA

> <Source_Id>
CROTONOBETAINYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crotonobetainyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC[N+](C)(C)C

> <MMDid>
20228

> <Molecular_Formula>
C28H48N8O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
893.207653

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
D-carnitinyl-CoA
L-carnitinyl-CoA

> <Source_Id>
D-CARNITINYL-COA
L-CARNITINYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
D-carnitinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C[N+](C)(C)C

> <MMDid>
20229

> <Molecular_Formula>
C28H50N8O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
911.218218

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
M  END
> <Synonyms>
(S)-methyl-malonyl-CoA
(R)-methylmalonyl-CoA
Methylmalonyl-Coenzyme A

> <Source_Id>
D-METHYL-MALONYL-COA
METHYL-MALONYL-COA
DB04045

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
(S)-methyl-malonyl-CoA

> <Canonical_Smiles>
CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20230

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910592D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
M  END
> <Synonyms>
formyl-CoA

> <Source_Id>
FORMYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
formyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC=O

> <MMDid>
20231

> <Molecular_Formula>
C22H36N7O17P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.11013

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  CHG  1  23   1
M  END
> <Synonyms>
gamma-butyrobetainyl-CoA

> <Source_Id>
GAMMA-BUTYROBETAINYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-butyrobetainyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C

> <MMDid>
20232

> <Molecular_Formula>
C28H50N8O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
895.223303

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
M  END
> <Synonyms>
isovaleryl-CoA

> <Source_Id>
ISOVALERYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isovaleryl-CoA

> <Canonical_Smiles>
CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20233

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <Synonyms>
malonyl-CoA
Malonyl-Coenzyme A

> <Source_Id>
MALONYL-COA
DB04524

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
malonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

> <MMDid>
20234

> <Molecular_Formula>
C24H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.11561

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  3
 55 50  1  0
 51 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
  1 63  1  0
M  END
> <Synonyms>
O-succinylbenzoyl-CoA

> <Source_Id>
O-SUCCINYLBENZOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
O-succinylbenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C(=O)CCC(=O)O

> <MMDid>
20235

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
  1 65  1  0
M  END
> <Synonyms>
palmitoyl CoA

> <Source_Id>
PALMITYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
palmitoyl CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20236

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
M  END
> <Synonyms>
propionyl-CoA

> <Source_Id>
PROPIONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
propionyl-CoA

> <Canonical_Smiles>
CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20237

> <Molecular_Formula>
C24H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.14143

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
M  END
> <Synonyms>
succinyl-CoA
Succinyl-Coenzyme A

> <Source_Id>
SUC-COA
DB03699

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

> <MMDid>
20238

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Synonyms>
beta-ketoadipyl-CoA

> <Source_Id>
3-KETO-ADIPYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
beta-ketoadipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O

> <MMDid>
20239

> <Molecular_Formula>
C27H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.141825

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
trans-delta2, cis-delta4-decadienoyl-CoA

> <Source_Id>
T2-C4-DECADIENYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-delta2, cis-delta4-decadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20240

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 50  1  0
 52 55  1  0
 55 56  1  0
 55 57  2  3
 57 58  1  0
 58 59  2  3
 59 51  1  0
M  END
> <Synonyms>
trans-delta2-decenoyl-CoA

> <Source_Id>
T2-DECENOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-delta2-decenoyl-CoA

> <Canonical_Smiles>
CCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20241

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  0
 14  7  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  1   6   1
M  END
> <Synonyms>
5,10-methenyl-THF

> <Source_Id>
5,10-methenyl-thf

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-methenyl-THF

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC3CN(C=[N+]23)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)N1

> <MMDid>
20242

> <Molecular_Formula>
C20H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
457.171532

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  2  3
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 15  1  0
M  END
> <Synonyms>
7,8-dihydropteroate

> <Source_Id>
7,8-dihydropteroate

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-dihydropteroate

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)O)N1

> <MMDid>
20243

> <Molecular_Formula>
C14H15N6O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.120564

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  2  3
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13  5  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  2  3
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Synonyms>
7,8-dihydrofolate

> <Source_Id>
DIHYDROFOLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
7,8-dihydrofolate

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N1

> <MMDid>
20244

> <Molecular_Formula>
C19H22N7O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.163158

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  2  3
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  1  0
 32 26  2  3
 32 21  1  0
 31 33  2  0
M  END
> <Synonyms>
5,10-methylene-THF

> <Source_Id>
METHYLENE-THF

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5,10-methylene-THF

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC3CN(CN23)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)N1

> <MMDid>
20245

> <Molecular_Formula>
C20H24N7O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.178808

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  0
 13  5  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 16  2  3
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Synonyms>
5-methyl-THF

> <Source_Id>
5-METHYL-THF

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methyl-THF

> <Canonical_Smiles>
CN1C(CNc2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O)CNC3=C1C(=O)[NH]=C(N)N3

> <MMDid>
20246

> <Molecular_Formula>
C20H26N7O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.194458

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  2  3
 11 12  1  0
 12  1  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Synonyms>
N10-formyl-THF

> <Source_Id>
10-FORMYL-THF

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N10-formyl-THF

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2)N1

> <MMDid>
20247

> <Molecular_Formula>
C20H24N7O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.173723

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  2  3
 11 12  1  0
 12  1  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Synonyms>
tetrahydrofolate

> <Source_Id>
THF

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrofolate

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2)N1

> <MMDid>
20248

> <Molecular_Formula>
C19H24N7O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.178808

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
M  END
> <Synonyms>
FeS iron-sulfur center

> <Source_Id>
CPD-5

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FeS iron-sulfur center

> <Canonical_Smiles>
S=[Fe]

> <MMDid>
20249

> <Molecular_Formula>
FeS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
85.9116858

$$$$

  SciTegic01210910592D

  4  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  2  0  0  0  2
    0.0000    0.0000    0.0000 Fe  0  5  0  0  0  2
    0.0000    0.0000    0.0000 S   0  5  0  0  0  2
    0.0000    0.0000    0.0000 Fe  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Synonyms>
Fe2S2 iron-sulfur cluster

> <Source_Id>
CPD-6

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fe2S2 iron-sulfur cluster

> <Canonical_Smiles>
[Fe]1[S-][Fe-][S+2]1

> <MMDid>
20250

> <Molecular_Formula>
Fe2S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
2

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.8233716

$$$$

  SciTegic01210910592D

  8 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  4  1  0
  8  2  1  0
  7  1  1  0
M  END
> <Synonyms>
Fe4S4 iron-sulfur center

> <Source_Id>
CPD-7

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Fe4S4 iron-sulfur center

> <Canonical_Smiles>
S12[Fe]3S4[Fe]5S([Fe]1S35)[Fe]24

> <MMDid>
20251

> <Molecular_Formula>
Fe4S4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
4

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.6467432

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  2  3
  7 14  2  3
 14 15  1  0
 15  4  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17  2  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 37  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 44  1  0
 46 49  1  0
 49 50  1  0
 49 51  2  3
 51 52  1  0
 52 53  2  3
 53 45  1  0
M  END
> <Synonyms>
FAD
Flavin-N7 Protonated-Adenine Dinucleotide
Flavin-Adenine Dinucleotide

> <Source_Id>
FAD
DB02332
DB03147

> <Source>
BioCyc
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug

> <PreferredName>
FAD

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
20252

> <Molecular_Formula>
C27H33N9O15P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.15714

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
  7 14  1  0
 14 15  1  0
 15  4  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17  2  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 44  1  0
 46 49  1  0
 49 50  1  0
 49 51  2  3
 51 52  1  0
 52 53  2  3
 53 45  1  0
M  END
> <Synonyms>
FADH2

> <Source_Id>
FADH2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FADH2

> <Canonical_Smiles>
Cc1cc2NC3=C(NC(=O)NC3=O)N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
20253

> <Molecular_Formula>
C27H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.17279

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 41  2  3
 48 49  1  0
 45 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 44  1  0
M  END
> <Synonyms>
menaquinol

> <Source_Id>
REDUCED-MENAQUINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
menaquinol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C)C(O)c2ccccc2C1O)C)C)C)C)C)C)C)C

> <MMDid>
20254

> <Molecular_Formula>
C51H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.58453

$$$$

  SciTegic01210910592D

 52 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 41  2  3
 46 48  2  0
 45 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 44  1  0
M  END
> <Synonyms>
demethylmenaquinone-8

> <Source_Id>
DEMETHYLMENAQUINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
demethylmenaquinone-8

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C)C)C)C

> <MMDid>
20255

> <Molecular_Formula>
C50H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.53758

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  2  0
 48 41  1  0
 47 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 46  1  0
M  END
> <Synonyms>
menaquinone-8

> <Source_Id>
VITAMIN_K_{2}

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
menaquinone-8

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C)C)C)C)C)C)C)C

> <MMDid>
20256

> <Molecular_Formula>
C51H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.55323

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  3
  9  1  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 35  1  0
 37 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 43 44  2  3
 44 36  1  0
M  CHG  1   2   1
M  END
> <Synonyms>
NAD+

> <Source_Id>
NAD

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NAD+

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
20257

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
664.117501

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 42 46  2  3
 46 47  1  0
 47 48  2  3
 48 40  1  0
M  CHG  1  40   1
M  END
> <Synonyms>
NADP+

> <Source_Id>
NADP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NADP+

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
20258

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
744.083833

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  0
 43 45  2  0
 42 46  1  0
 46 47  1  0
 47 48  2  3
 48 40  1  0
M  END
> <Synonyms>
NADPH
Nadph Dihydro-Nicotinamide-Adenine-Dinucleotidephosphate

> <Source_Id>
NADPH
DB02338

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
NADPH

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
20259

> <Molecular_Formula>
C21H30N7O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.091109

$$$$

  SciTegic01210910592D

 63 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  2  3
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 60 62  1  0
 62 51  2  3
 62 63  1  0
M  END
> <Synonyms>
ubiquinol-10

> <Source_Id>
UBIQUINOL-10

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ubiquinol-10

> <Canonical_Smiles>
COC1=C(OC)C(O)C(=C(C)C1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
20260

> <Molecular_Formula>
C59H94O4

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.71521

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  3
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 41  2  3
 52 53  1  0
M  END
> <Synonyms>
ubiquinol-8

> <Source_Id>
UBIQUINOL-8

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ubiquinol-8

> <Canonical_Smiles>
COC1=C(OC)C(O)C(=C(C)C1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
20261

> <Molecular_Formula>
C49H78O4

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.59001

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  3
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  2  0
 50 52  1  0
 52 41  2  3
 52 53  1  0
M  END
> <Synonyms>
ubiquinone-8

> <Source_Id>
UBIQUINONE-8

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ubiquinone-8

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
20262

> <Molecular_Formula>
C49H74O4

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.55871

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 20  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 27  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  2  3
 36 28  1  0
M  END
> <Synonyms>
FAD stem group

> <Source_Id>
FAD-STEM-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
FAD stem group

> <Canonical_Smiles>
NCC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
20263

> <Molecular_Formula>
C15H26N6O13P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.103313

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 19  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 26  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  3
 33 34  1  0
 34 35  2  3
 35 27  1  0
M  END
> <Synonyms>
NAD stem group

> <Source_Id>
NAD-STEM-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NAD stem group

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OCC(O)C4O)C(O)C3O

> <MMDid>
20264

> <Molecular_Formula>
C15H23N5O13P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.076764

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
M  END
> <Synonyms>
nt-pentose-ring

> <Source_Id>
NUKED-PENTOSE-RING

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nt-pentose-ring

> <Canonical_Smiles>
OCC1OCC(O)C1O

> <MMDid>
20265

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910592D

 17 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
M  END
> <Synonyms>
sterone-ring

> <Source_Id>
STERONE-RING

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sterone-ring

> <Canonical_Smiles>
C1CCC2C(C1)CCC3C4CCCC4CCC23

> <MMDid>
20266

> <Molecular_Formula>
C17H28

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.2191

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  7
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
M  CHG  1   1  -3
M  END
> <Synonyms>
amino-group

> <Source_Id>
AMINO-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
amino-group

> <Canonical_Smiles>
[C-3]N

> <MMDid>
20267

> <Molecular_Formula>
CH2N

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
28.017077

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
M  CHG  1   1  -1
M  END
> <Synonyms>
carboxyl-group

> <Source_Id>
CARBOXYL-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
carboxyl-group

> <Canonical_Smiles>
O[C-]=O

> <MMDid>
20268

> <Molecular_Formula>
CHO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
44.997106

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  7
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
M  CHG  1   1  -3
M  END
> <Synonyms>
hydroxyl-group

> <Source_Id>
HYDROXYL-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxyl-group

> <Canonical_Smiles>
[C-3]O

> <MMDid>
20269

> <Molecular_Formula>
CHO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
29.001093

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  6
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
M  CHG  1   1  -2
M  END
> <Synonyms>
imino-group

> <Source_Id>
IMINO-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
imino-group

> <Canonical_Smiles>
[C-2]=N

> <MMDid>
20270

> <Molecular_Formula>
CHN

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
27.009801

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  CHG  1   8  -1
M  END
> <Synonyms>
pyrophosphate-group

> <Source_Id>
PYROPHOSPHATE-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrophosphate-group

> <Canonical_Smiles>
OP(=O)(O)OP(=O)(O)[O-]

> <MMDid>
20271

> <Molecular_Formula>
H3O7P2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
176.934855

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  7
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
M  CHG  1   1  -3
M  END
> <Synonyms>
thiol-group

> <Source_Id>
THIOL-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiol-group

> <Canonical_Smiles>
[C-3]S

> <MMDid>
20272

> <Molecular_Formula>
CHS

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
44.978249

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  CHG  1   2  -1
M  END
> <Synonyms>
x-phosphate-group

> <Source_Id>
X-PHOSPHATE-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
x-phosphate-group

> <Canonical_Smiles>
OP(=O)[O-]

> <MMDid>
20273

> <Molecular_Formula>
H2O3P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
80.973608

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
M  CHG  2   1  -1   7  -1
M  END
> <Synonyms>
x-pyrophosphate-group

> <Source_Id>
X-PYROPHOSPHATE-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
x-pyrophosphate-group

> <Canonical_Smiles>
[O-]P(=O)OP(=O)[O-]

> <MMDid>
20274

> <Molecular_Formula>
H2O5P2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
143.936651

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  2   3  -1   4  -1
M  END
> <Synonyms>
arsenate

> <Source_Id>
ARSENATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
arsenate

> <Canonical_Smiles>
O[As](=O)([O-])[O-]

> <MMDid>
20275

> <Molecular_Formula>
AsHO4

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
139.9079834

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mo  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  CHG  2   3  -1   4  -1
M  END
> <Synonyms>
molybdate

> <Source_Id>
CPD-3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
molybdate

> <Canonical_Smiles>
[O-][Mo](=O)(=O)[O-]

> <MMDid>
20276

> <Molecular_Formula>
MoO4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
155.885372

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
M  CHG  1   3  -1
M  END
> <Synonyms>
nitrite
Nitrite

> <Source_Id>
NITRITE
C00088

> <Source>
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
nitrite

> <Canonical_Smiles>
[O-]N=O

> <MMDid>
20277

> <Molecular_Formula>
NO2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
45.992355

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
M  CHG  2   2  -1   3  -1
M  END
> <Synonyms>
thiosulfate

> <Source_Id>
S2O3

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
thiosulfate

> <Canonical_Smiles>
[O-]S(=O)(=O)[S-]

> <MMDid>
20278

> <Molecular_Formula>
O3S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
111.927789

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Tl  0  3
M  CHG  1   1   1
M  END
> <Synonyms>
Tl+

> <Source_Id>
CPD-21

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Tl+

> <Canonical_Smiles>
[Tl+]

> <MMDid>
20279

> <Molecular_Formula>
Tl

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
1

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
204.974961

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ni  0  2
M  CHG  1   1   2
M  END
> <Synonyms>
Ni2+

> <Source_Id>
NI+2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
Ni2+

> <Canonical_Smiles>
[Ni+2]

> <MMDid>
20280

> <Molecular_Formula>
Ni

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
57.9364459

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  2  3  2  0
M  END
> <Synonyms>
nitrous oxide

> <Source_Id>
NITROUS-OXIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
nitrous oxide

> <Canonical_Smiles>
O=N#N

> <MMDid>
20281

> <Molecular_Formula>
N2O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.001063

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  5  0  0  0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  5  0  0  0  4
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  4   1  -1   3  -1   4  -1   5  -1
M  END
> <Synonyms>
dithionite

> <Source_Id>
S2O4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dithionite

> <Canonical_Smiles>
[O-][S-](=O)[S-](=O)[O-]

> <MMDid>
20282

> <Molecular_Formula>
O4S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
127.921606

$$$$

  SciTegic01210910592D

 45 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 13 20  1  0
 20  8  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23  3  1  0
 23  7  1  0
 22 24  2  3
 24  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  1  0
 30 31  2  3
 31 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 34 37  2  3
 37 38  1  0
 37 31  1  0
 33 39  2  3
 39 40  1  0
 40  6  2  3
 40 41  1  0
 41 42  1  0
 41 43  2  3
 43  5  1  0
 43 44  1  0
 44 45  2  0
M  END
> <Synonyms>
heme d

> <Source_Id>
HEME_D

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
heme d

> <Canonical_Smiles>
CC1=C(C=C)C2=CC3=N4C(=Cc5c(C)c(CCC(=O)O)c6C=C7N8=C(C=C1N2[Fe]48n56)C(C)(O)C7(O)CCC(=O)O)C(=C3C)C=C

> <MMDid>
20283

> <Molecular_Formula>
C34H34FeN4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.1874508

$$$$

  SciTegic01210910592D

 59 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  1  0
 14  9  2  3
 14  5  1  0
 13 15  2  3
 15  3  1  0
 12 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21  6  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24  5  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 23  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 25 34  2  3
 34 35  1  0
 35  4  1  0
 35 36  2  3
 36  2  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 18 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 57 59  1  0
M  END
> <Synonyms>
heme o

> <Source_Id>
HEME_O

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
heme o

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(O)C1=C(C)C2=CC3=N4C(=Cc5c(CCC(=O)O)c(C)c6C=C7C(=C(C)C8=N7[Fe]4(N2C1=C8)n56)C=C)C(=C3C)CCC(=O)O)C)C)C

> <MMDid>
20284

> <Molecular_Formula>
C49H58FeN4O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.3803358

$$$$

  SciTegic01210910592D

 43 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18  8  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21  3  1  0
 21  7  1  0
 20 22  2  3
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  9 28  1  0
 28 29  2  3
 29 30  1  0
 30  7  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 32 35  2  3
 35 36  1  0
 35 29  1  0
 31 37  2  3
 37 38  1  0
 38  6  2  3
 38 39  1  0
 39 40  1  0
 39 41  2  3
 41  5  1  0
 41 42  1  0
 42 43  2  0
M  END
> <Synonyms>
protoheme IX

> <Source_Id>
PROTOHEME

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
protoheme IX

> <Canonical_Smiles>
CC1=C(C=C)C2=CC3=N4C(=Cc5c(C)c(CCC(=O)O)c6C=C7C(=C(C)C8=N7[Fe]4(N2C1=C8)n56)CCC(=O)O)C(=C3C)C=C

> <MMDid>
20285

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.1819708

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 13 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 23  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 25 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 32  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 34 40  2  3
 40 41  1  0
 41 42  1  0
 42  9  1  0
 41  2  2  3
M  END
> <Synonyms>
protoporphyrin IX

> <Source_Id>
PROTOPORPHYRIN_IX

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
protoporphyrin IX

> <Canonical_Smiles>
CC1=C(C=C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C)C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C

> <MMDid>
20286

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  8 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  2  3
 39 31  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 33 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  2  3
 52 53  1  0
 53 54  1  0
 54 46  2  3
 53 55  2  3
 55  6  1  0
 52 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <Synonyms>
uroporphyrin III

> <Source_Id>
UROPORPHYRIN_III

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
uroporphyrin III

> <Canonical_Smiles>
OC(=O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O

> <MMDid>
20287

> <Molecular_Formula>
C40H38N4O16

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.228286

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10  3  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  3
 28 21  1  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 12  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  3
 46 47  1  0
 47 48  2  3
 48 41  1  0
M  END
> <Synonyms>
enterobactin

> <Source_Id>
ENTEROBACTIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
enterobactin

> <Canonical_Smiles>
Oc1cccc(C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O

> <MMDid>
20288

> <Molecular_Formula>
C30H27N3O15

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
669.144222

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14  1  1  0
M  END
> <Synonyms>
6-aminopenicillanate

> <Source_Id>
6-AMINOPENICILLANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
6-aminopenicillanate

> <Canonical_Smiles>
CC1(C)SC2C(N)C(=O)N2C1C(=O)O

> <MMDid>
20289

> <Molecular_Formula>
C8H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.056864

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 19  1  0
M  END
> <Synonyms>
cholate
Cholic Acid

> <Source_Id>
CHOLATE
DB02659

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
cholate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
20290

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
M  END
> <Synonyms>
2-oxopent-4-enoate

> <Source_Id>
OXOPENTENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxopent-4-enoate

> <Canonical_Smiles>
OC(=O)C(=O)CC=C

> <MMDid>
20291

> <Molecular_Formula>
C5H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.031695

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  3
 12  4  1  0
M  END
> <Synonyms>
L-2,3-dihydrodipicolinate

> <Source_Id>
2,3-dihydrodipicolinate

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-2,3-dihydrodipicolinate

> <Canonical_Smiles>
OC(=O)C1CC=CC(=N1)C(=O)O

> <MMDid>
20292

> <Molecular_Formula>
C7H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.037509

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Synonyms>
2,3-diketo-L-gulonate

> <Source_Id>
2,3-diketo-l-gulonate

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-diketo-L-gulonate

> <Canonical_Smiles>
OCC(O)C(O)C(=O)C(=O)C(=O)O

> <MMDid>
20293

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
M  END
> <Synonyms>
2-C-methyl-D-erythritol-4-phosphate

> <Source_Id>
2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-C-methyl-D-erythritol-4-phosphate

> <Canonical_Smiles>
CC(O)(CO)C(O)COP(=O)(O)O

> <MMDid>
20294

> <Molecular_Formula>
C5H13O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.039892

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
3-isopropylmalate
3-Isopropylmalic Acid

> <Source_Id>
2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE
DB04279

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-isopropylmalate

> <Canonical_Smiles>
CC(C)C(C(O)C(=O)O)C(=O)O

> <MMDid>
20295

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  3
 46 47  1  0
 47 48  2  3
 48 41  1  0
M  END
> <Synonyms>
2-octaprenyl-6-hydroxyphenol

> <Source_Id>
2-OCTAPRENYL-6-HYDROXYPHENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-octaprenyl-6-hydroxyphenol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1cccc(O)c1O)C)C)C)C)C)C)C)C

> <MMDid>
20296

> <Molecular_Formula>
C46H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.53758

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  3
 47 48  1  0
 48 49  2  3
 49 41  1  0
M  END
> <Synonyms>
2-octaprenyl-6-methoxyphenol

> <Source_Id>
2-OCTAPRENYL-6-METHOXYPHENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-octaprenyl-6-methoxyphenol

> <Canonical_Smiles>
COc1cccc(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c1O

> <MMDid>
20297

> <Molecular_Formula>
C47H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.55323

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  3
 47 41  1  0
M  END
> <Synonyms>
2-octaprenylphenol

> <Source_Id>
2-OCTAPRENYLPHENOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-octaprenylphenol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1ccccc1O)C)C)C)C)C)C)C)C

> <MMDid>
20298

> <Molecular_Formula>
C46H70O

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.542665

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 10  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
  1 27  1  0
M  END
> <Synonyms>
3',5'-ADP
adenosine-3',5'-bisphosphate
Adenosine-3'-5'-Diphosphate

> <Source_Id>
3-5-ADP
PAP
DB01812

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
3',5'-ADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)O)C(OP(=O)(O)O)C3O

> <MMDid>
20299

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Synonyms>
2-isopropylmalate

> <Source_Id>
3-CARBOXY-3-HYDROXY-ISOCAPROATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-isopropylmalate

> <Canonical_Smiles>
CC(C)C(O)(CC(=O)O)C(=O)O

> <MMDid>
20300

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <Synonyms>
3-chloro-D-alanine

> <Source_Id>
3-CHLORO-D-ALANINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-chloro-D-alanine

> <Canonical_Smiles>
NC(CCl)C(=O)O

> <MMDid>
20301

> <Molecular_Formula>
C3H6ClNO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.00870671

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 10 12  1  0
M  END
> <Synonyms>
3-dehydro-shikimate

> <Source_Id>
3-DEHYDRO-SHIKIMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-dehydro-shikimate

> <Canonical_Smiles>
OC1CC(=CC(=O)C1O)C(=O)O

> <MMDid>
20302

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Synonyms>
3-deoxy-D-arabino-heptulosonate-7-phosphate

> <Source_Id>
3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-deoxy-D-arabino-heptulosonate-7-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)CC(=O)C(=O)O

> <MMDid>
20303

> <Molecular_Formula>
C7H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.024637

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16  4  2  3
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
5-enolpyruvyl-shikimate-3-phosphate

> <Source_Id>
3-ENOLPYRUVYL-SHIKIMATE-5P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-enolpyruvyl-shikimate-3-phosphate

> <Canonical_Smiles>
OC1C(CC(=CC1OP(=O)(O)O)C(=O)O)OC(=C)C(=O)O

> <MMDid>
20304

> <Molecular_Formula>
C10H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.024637

$$$$

  SciTegic01210910592D

 50 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  3
 47 41  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
M  END
> <Synonyms>
3-octaprenyl-4-hydroxybenzoate

> <Source_Id>
3-OCTAPRENYL-4-HYDROXYBENZOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-octaprenyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1cc(ccc1O)C(=O)O)C)C)C)C)C)C)C)C

> <MMDid>
20305

> <Molecular_Formula>
C47H70O3

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.532495

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  CHG  1   2  -1
M  END
> <Synonyms>
2-oxo-3-hydroxy-4-phosphobutanoate

> <Source_Id>
3OH-4P-OH-ALPHA-KETOBUTYRATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxo-3-hydroxy-4-phosphobutanoate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(=O)C(=O)[O-]

> <MMDid>
20306

> <Molecular_Formula>
C4H6O8P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
212.979483

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
4-amino-4-deoxychorismate

> <Source_Id>
4-AMINO-4-DEOXYCHORISMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-amino-4-deoxychorismate

> <Canonical_Smiles>
NC1C=CC(=CC1OC(=C)C(=O)O)C(=O)O

> <MMDid>
20307

> <Molecular_Formula>
C10H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.063724

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
5-keto-4-deoxy-D-glucarate

> <Source_Id>
5-KETO-4-DEOXY-D-GLUCARATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-keto-4-deoxy-D-glucarate

> <Canonical_Smiles>
OC(CC(=O)C(=O)O)C(O)C(=O)O

> <MMDid>
20308

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 11  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 12  1  0
M  END
> <Synonyms>
S-methyl-5'-thioadenosine
5'-Deoxy-5'-Methylthioadenosine

> <Source_Id>
5-METHYLTHIOADENOSINE
DB02282

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
S-methyl-5'-thioadenosine

> <Canonical_Smiles>
CSCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
20309

> <Molecular_Formula>
C11H15N5O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.089561

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
O-acetyl-L-serine
O-Acetylserine

> <Source_Id>
ACETYLSERINE
DB01837

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
O-acetyl-L-serine

> <Canonical_Smiles>
CC(=O)OCC(N)C(=O)O

> <MMDid>
20310

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 36  1  0
 38 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  3
 47 43  1  0
 45 48  1  0
 48 49  1  0
 48 50  2  3
 50 51  1  0
 51 52  2  3
 52 44  1  0
  1 53  1  0
M  END
> <Synonyms>
5',5'''-diadenosine tetraphosphate

> <Source_Id>
ADENOSYL-P4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5',5'''-diadenosine tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O

> <MMDid>
20311

> <Molecular_Formula>
C20H28N10O19P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.048273

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
aminoimidazole carboxamide ribonucleotide
Aicar

> <Source_Id>
AICAR
DB01700

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
aminoimidazole carboxamide ribonucleotide

> <Canonical_Smiles>
NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1N

> <MMDid>
20312

> <Molecular_Formula>
C9H15N4O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.062753

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11  4  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 12  1  0
M  END
> <Synonyms>
alpha-ribazole

> <Source_Id>
ALPHA-RIBAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-ribazole

> <Canonical_Smiles>
Cc1cc2ncn(C3OC(CO)C(O)C3O)c2cc1C

> <MMDid>
20313

> <Molecular_Formula>
C14H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.126658

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  3
 24 15  1  0
M  END
> <Synonyms>
alpha-ribazole-5'-P
Alpha-Ribazole-5'-Phosphate

> <Source_Id>
ALPHA-RIBAZOLE-5-P
DB02030

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
alpha-ribazole-5'-P

> <Canonical_Smiles>
Cc1cc2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2cc1C

> <MMDid>
20314

> <Molecular_Formula>
C14H19N2O7P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.09299

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  2  0
M  END
> <Synonyms>
6-hydroxymethyl-7,8-dihydropterin
6-Hydroxymethyl-7,8-Dihydropterin

> <Source_Id>
AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE
DB02119

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
6-hydroxymethyl-7,8-dihydropterin

> <Canonical_Smiles>
NC1=NC2=C(N=C(CO)CN2)C(=O)N1

> <MMDid>
20315

> <Molecular_Formula>
C7H9N5O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.075625

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  2  3
 27 19  1  0
M  END
> <Synonyms>
adenosine 5'-phosphosulfate
Adenosine-5'-Phosphosulfate

> <Source_Id>
APS
DB03708

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
adenosine 5'-phosphosulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OS(=O)(=O)O)C(O)C3O

> <MMDid>
20316

> <Molecular_Formula>
C10H14N5O10PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.019903

$$$$

  SciTegic01210910592D

 91 92  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 18  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 26 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 50 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 49  1  0
 71 73  1  0
 73 74  1  0
 68 75  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
M  END
> <Synonyms>
lipid A disaccharide

> <Source_Id>
BISOHMYR-GLC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lipid A disaccharide

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(CO)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
20317

> <Molecular_Formula>
C68H129N2O20P

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1324.887635

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 18  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 19 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Synonyms>
2,3-bis(3-hydroxymyristoyl)-beta-D-glucosaminyl 1-phosphate

> <Source_Id>
BISOHMYR-GLUCOSAMINYL-1P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,3-bis(3-hydroxymyristoyl)-beta-D-glucosaminyl 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP(=O)(O)O)OC(CO)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
20318

> <Molecular_Formula>
C34H66NO12P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.432266

$$$$

  SciTegic01210910592D

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 99101  1  0
101102  1  0
102103  1  0
103104  2  3
104105  1  0
104106  1  0
106107  1  0
107108  1  0
108109  2  3
109110  1  0
109111  1  0
111112  1  0
112113  1  0
113114  2  3
114115  1  0
114116  1  0
M  END
> <Synonyms>
N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol

> <Source_Id>
C4

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl- D-alanyl-D-alanine-diphosphoundecaprenol

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1NC(=O)C)C(=
O)O

> <MMDid>
20319

> <Molecular_Formula>
C86H143N7O21P2

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1671.981232

$$$$

  SciTegic01210910592D

119119  0  0  0  0            999 V2000
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 93 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
102104  1  0
104105  1  0
104106  2  0
 98107  1  0
107108  2  0
107109  1  0
109110  1  0
110111  1  0
110112  1  0
112113  2  0
112114  1  0
114115  1  0
115116  1  0
115117  1  0
117118  1  0
117119  2  0
M  END
> <Synonyms>
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenol

> <Source_Id>
C5

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenol

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(=O)O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1NC(=O)C)C(
=O)O)C(=O)O

> <MMDid>
20320

> <Molecular_Formula>
C87H143N7O23P2

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
7

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1715.971062

$$$$

  SciTegic01210910592D

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  6  7  1  0
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  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 51 52  1  0
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 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  2  0
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 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 66 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 75 65  1  0
 74 76  1  0
 76 77  1  0
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 79 80  1  0
 80 81  1  0
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 82 83  2  0
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 80 85  1  0
 85 86  1  0
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 87 88  1  0
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 89 90  1  0
 90 79  1  0
 89 91  1  0
 91 92  1  0
 91 93  2  0
M  END
> <Synonyms>
undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate

> <Source_Id>
C55-PP-GLCNAC-MANNACA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(C(O)C(O)C2NC(=O)C)C(=O)O)C(O)C1NC(=O)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
20321

> <Molecular_Formula>
C71H116N2O18P2

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.769842

$$$$

  SciTegic01210910592D

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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
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 37 38  1  0
 37 39  2  3
 39 40  1  0
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 41 42  1  0
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 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
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 57 60  1  0
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 68 69  2  0
 68 70  1  0
 66 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
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 74 76  1  0
 76 77  1  0
 73 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 80 85  1  0
 85 86  1  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 79  1  0
 88 90  1  0
 90 91  1  0
 90 92  2  0
 87 93  1  0
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 94 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  1  0
 97 99  1  0
 99100  1  0
100101  1  0
101 94  1  0
100102  1  0
 99103  1  0
103104  1  0
104105  2  0
104106  1  0
M  END
> <Synonyms>
undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate

> <Source_Id>
C55-PP-GLCNAC-MANNACA-FUC4NAC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate

> <Canonical_Smiles>
CC1OC(OC2C(O)C(NC(=O)C)C(OC3C(O)C(NC(=O)C)C(OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC3CO)OC2C(=O)O)C(O)C(O)C1NC(=O)C

> <MMDid>
20322

> <Molecular_Formula>
C79H129N3O22P2

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
3

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1533.854301

$$$$

  SciTegic01210910592D

133134  0  0  0  0            999 V2000
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  1  2  2  0
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  4 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 17 18  1  0
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 13 22  1  0
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 24 25  1  0
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 27 29  1  0
 29 30  1  0
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  1 35  1  0
 35 36  1  0
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 80 81  2  3
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 84 85  1  0
 85 86  2  3
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 90 91  2  3
 91 92  1  0
 91 93  1  0
 93 94  1  0
 94 95  1  0
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 96 97  1  0
 96 98  1  0
 98 99  1  0
 99100  1  0
100101  2  3
101102  1  0
101103  1  0
103104  1  0
104105  1  0
105106  2  3
106107  1  0
106108  1  0
108109  1  0
109110  1  0
110111  2  3
111112  1  0
111113  1  0
113114  1  0
114115  1  0
115116  2  3
116117  1  0
116118  1  0
118119  1  0
119120  1  0
120121  2  3
121122  1  0
121123  1  0
123124  1  0
124125  1  0
125126  2  3
126127  1  0
126128  1  0
128129  1  0
129130  1  0
130131  2  3
131132  1  0
131133  1  0
M  END
> <Synonyms>
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine

> <Source_Id>
C6

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptane-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(=O)C)C(OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO
)C1OC2OC(CO)C(O)C(O)C2NC(=O)C)C(=O)O

> <MMDid>
20323

> <Molecular_Formula>
C95H156N8O28P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
8

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1919.050436

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
canavanine
L-2-Amino-4-(Guanidinooxy)Butyric Acid

> <Source_Id>
CANAVANINE
DB01833

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
canavanine

> <Canonical_Smiles>
NC(CCONC(=N)N)C(=O)O

> <MMDid>
20324

> <Molecular_Formula>
C5H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.090941

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  CHG  1   2  -1
M  END
> <Synonyms>
carbamate

> <Source_Id>
CARBAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
carbamate

> <Canonical_Smiles>
NC(=O)[O-]

> <MMDid>
20325

> <Molecular_Formula>
CH2NO2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
60.008005

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  6  2  3
M  END
> <Synonyms>
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol

> <Source_Id>
CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol

> <Canonical_Smiles>
OC1C=CC=C(CCC(=O)O)C1O

> <MMDid>
20326

> <Molecular_Formula>
C9H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.07356

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16  9  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 13  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 18  1  0
 18 28  1  0
  9 29  1  0
M  END
> <Synonyms>
3-alpha,12-alpha-dihydroxy-7-oxo-5-beta-cholanate

> <Source_Id>
CHOLANATE2

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-alpha,12-alpha-dihydroxy-7-oxo-5-beta-cholanate

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C4(C)CCC(O)CC4CC3=O

> <MMDid>
20327

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
chorismate

> <Source_Id>
CHORISMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
chorismate

> <Canonical_Smiles>
OC1C=CC(=CC1OC(=C)C(=O)O)C(=O)O

> <MMDid>
20328

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
cis-aconitate
trans-aconitate

> <Source_Id>
CIS-ACONITATE
CPD-225

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
cis-aconitate

> <Canonical_Smiles>
OC(=O)CC(=CC(=O)O)C(=O)O

> <MMDid>
20329

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.01644

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  2  3
 36 29  1  0
M  END
> <Synonyms>
CMP-3-deoxy-D-manno-octulosonate

> <Source_Id>
CMP-KDO

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CMP-3-deoxy-D-manno-octulosonate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O)C(O)C2O

> <MMDid>
20330

> <Molecular_Formula>
C17H26N3O15P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.110159

$$$$

  SciTegic01210910592D

 68 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17  6  1  0
 17 18  2  3
 18 19  1  0
 19  4  2  3
 19 20  1  0
 20  2  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 32 38  1  0
 38 39  1  0
 39 40  2  3
 40  5  1  0
 40 31  1  0
 39 41  1  0
 41  3  2  3
 41 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 31 48  1  0
 30 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49 54  1  0
 54 28  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 29  5  1  0
  2 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
M  CHG  1   5   2
M  END
> <Synonyms>
cobinamide

> <Source_Id>
COBINAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cobinamide

> <Canonical_Smiles>
CC(O)CNC(=O)CCC1(C)C(CC(=O)N)C2N3C1=C(C)C4=N5C(=CC6=N7C(=C(C)C8=N([Co+2]357)C2(C)C(C)(CC(=O)N)C8CCC(=O)N)C(C)(CC(=O)N)C6CCC(=O)N)C(C)(C)C4CCC(=O)N

> <MMDid>
20331

> <Molecular_Formula>
C48H72CoN11O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
989.4908322

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
2-methyl-cis-aconitate

> <Source_Id>
CPD-1136

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methyl-cis-aconitate

> <Canonical_Smiles>
CC(=C(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
20332

> <Molecular_Formula>
C7H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.03209

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  CHG  1   8   1
M  END
> <Synonyms>
S-methyl-L-methionine

> <Source_Id>
CPD-397

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-methyl-L-methionine

> <Canonical_Smiles>
C[S+](C)CCC(N)C(=O)O

> <MMDid>
20333

> <Molecular_Formula>
C6H14NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
164.075074

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Synonyms>
N2-succinyl-L-arginine
N~2~-Succinylarginine

> <Source_Id>
CPD-421
DB02501

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N2-succinyl-L-arginine

> <Canonical_Smiles>
NC(=N)NCCCC(NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
20334

> <Molecular_Formula>
C10H18N4O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.127721

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Synonyms>
S-formylglutathione

> <Source_Id>
CPD-548

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-formylglutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC=O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
20335

> <Molecular_Formula>
C11H17N3O7S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.078723

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  2  0
M  END
> <Synonyms>
5-amino-6-(5'-phosphoribosylamino)uracil

> <Source_Id>
CPD-602

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-amino-6-(5'-phosphoribosylamino)uracil

> <Canonical_Smiles>
NC1=C(NC2OC(COP(=O)(O)O)C(O)C2O)NC(=O)NC1=O

> <MMDid>
20336

> <Molecular_Formula>
C9H15N4O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.057668

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
  1 35  1  0
M  END
> <Synonyms>
adenosine tetraphosphate

> <Source_Id>
CPD-607

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adenosine tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
20337

> <Molecular_Formula>
C10H17N5O16P4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.962083

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16  9  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 17  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 24  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  3
 31 32  1  0
 32 33  2  3
 33 25  1  0
M  END
> <Synonyms>
(2,3-dihydroxybenzoyl)adenylate

> <Source_Id>
CPD-62

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(2,3-dihydroxybenzoyl)adenylate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OC(=O)c4cccc(O)c4O)C(O)C3O

> <MMDid>
20338

> <Molecular_Formula>
C17H18N5O10P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.079132

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   2   1  10  -1
M  END
> <Synonyms>
crotono-betaine

> <Source_Id>
CROTONO-BETAINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crotono-betaine

> <Canonical_Smiles>
C[N+](C)(C)CC=CC(=O)[O-]

> <MMDid>
20339

> <Molecular_Formula>
C7H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.094629

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  2  0
M  END
> <Synonyms>
D-glucono-delta-lactone-6-phosphate

> <Source_Id>
D-6-P-GLUCONO-DELTA-LACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-glucono-delta-lactone-6-phosphate

> <Canonical_Smiles>
OC1C(O)C(COP(=O)(O)O)OC(=O)C1O

> <MMDid>
20340

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.014072

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
> <Synonyms>
D-carnitine
L-carnitine
Carnitine

> <Source_Id>
D-CARNITINE
CARNITINE
C00487

> <Source>
BioCyc
BioCyc
Edinburgh_SBML

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Human_Metabolite

> <PreferredName>
D-carnitine

> <Canonical_Smiles>
C[N+](C)(C)CC(O)CC(=O)[O-]

> <MMDid>
20341

> <Molecular_Formula>
C7H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.105194

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 11  1  0
M  END
> <Synonyms>
D-erythro-imidazole-glycerol-phosphate

> <Source_Id>
D-ERYTHRO-IMIDAZOLE-GLYCEROL-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-erythro-imidazole-glycerol-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)c1c[nH]cn1

> <MMDid>
20342

> <Molecular_Formula>
C6H11N2O6P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.035475

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
2-deoxygluconate

> <Source_Id>
DE-O-GLUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-deoxygluconate

> <Canonical_Smiles>
OCC(O)C(O)C(O)CC(=O)O

> <MMDid>
20343

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 35  1  0
 37 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 43 44  2  3
 44 36  1  0
M  CHG  1   6   1
M  END
> <Synonyms>
deamido-NAD
Deamido-Nad+

> <Source_Id>
DEAMIDO-NAD
DB04099

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
deamido-NAD

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)[n+]5cccc(c5)C(=O)O)C(O)C3O

> <MMDid>
20344

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
665.101517

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 10 12  1  0
  4 13  1  0
M  END
> <Synonyms>
3-dehydroquinate
3-Dehydroquinic Acid

> <Source_Id>
DEHYDROQUINATE
DB03868

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
3-dehydroquinate

> <Canonical_Smiles>
OC1CC(O)(CC(=O)C1O)C(=O)O

> <MMDid>
20345

> <Molecular_Formula>
C7H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.04774

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
M  END
> <Synonyms>
tetrahydrodipicolinate

> <Source_Id>
DELTA{1}-PIPERIDEINE-2-6-DICARBOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrodipicolinate

> <Canonical_Smiles>
OC(=O)C1CCCC(=N1)C(=O)O

> <MMDid>
20346

> <Molecular_Formula>
C7H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.053159

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  1  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
M  END
> <Synonyms>
2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate

> <Source_Id>
DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate

> <Canonical_Smiles>
NC1=NC(=C(N)C(=O)N1)NC2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
20347

> <Molecular_Formula>
C9H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.073652

$$$$

  SciTegic01210910592D

 47 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 26  1  0
 32 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 37  1  0
 44 46  1  0
 46 47  1  0
M  END
> <Synonyms>
13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate

> <Source_Id>
DIGLUCO-DOCOSANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate

> <Canonical_Smiles>
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
20348

> <Molecular_Formula>
C34H64O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.434695

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 26  1  0
 32 34  1  0
 34 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 37  1  0
M  END
> <Synonyms>
13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'')-acetate

> <Source_Id>
DIGLUCOACETYL-DOCOSANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'')-acetate

> <Canonical_Smiles>
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1OC2OC(COC(=O)C)C(O)C(O)C2O

> <MMDid>
20349

> <Molecular_Formula>
C36H66O14

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.44526

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 26  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 27 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 42 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 40  1  0
M  END
> <Synonyms>
13-sophorosyloxydocosanoate 6',6''-diacetate

> <Source_Id>
DIGLUCODIACETYL-DOCOSANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
13-sophorosyloxydocosanoate 6',6''-diacetate

> <Canonical_Smiles>
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1OC(COC(=O)C)C(O)C(O)C1OC2OC(COC(=O)C)C(O)C(O)C2O

> <MMDid>
20350

> <Molecular_Formula>
C38H68O15

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.455825

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  2 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  2  0
M  END
> <Synonyms>
dihydropterin-CH2OH-diphosphate

> <Source_Id>
DIHYDROPTERIN-CH2OH-PP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydropterin-CH2OH-diphosphate

> <Canonical_Smiles>
NC1=NC2=C(N=C(COP(=O)(O)OP(=O)(O)O)CN2)C(=O)N1

> <MMDid>
20351

> <Molecular_Formula>
C7H11N5O8P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.008289

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  1 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
M  END
> <Synonyms>
geranyl-PP

> <Source_Id>
GERANYL-PP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
geranyl-PP

> <Canonical_Smiles>
CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C

> <MMDid>
20352

> <Molecular_Formula>
C10H20O7P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.068429

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15  3  1  0
 15 16  1  0
M  END
> <Synonyms>
D-glucosamine 1-phosphate
Glucosamine 1-Phosphate

> <Source_Id>
GLUCOSAMINE-1P
DB03111

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
D-glucosamine 1-phosphate

> <Canonical_Smiles>
NC1C(O)C(O)C(CO)OC1OP(=O)(O)O

> <MMDid>
20353

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
glutamate-1-semialdehyde

> <Source_Id>
GLUTAMATE-1-SEMIALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutamate-1-semialdehyde

> <Canonical_Smiles>
NC(CCC(=O)O)C=O

> <MMDid>
20354

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
glutathione

> <Source_Id>
GLUTATHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
20355

> <Molecular_Formula>
C10H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.083808

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Synonyms>
glutathionylspermidine
Glutathionylspermidine

> <Source_Id>
GLUTATHIONYLSPERMIDINE
DB03295

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
glutathionylspermidine

> <Canonical_Smiles>
NCCCCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O

> <MMDid>
20356

> <Molecular_Formula>
C17H34N6O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.23114

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Synonyms>
glycerate

> <Source_Id>
GLYCERATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glycerate

> <Canonical_Smiles>
OCC(O)C(=O)O

> <MMDid>
20357

> <Molecular_Formula>
C3H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.02661

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
M  END
> <Synonyms>
histidinal

> <Source_Id>
HISTIDINAL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
histidinal

> <Canonical_Smiles>
NC(Cc1c[nH]cn1)C=O

> <MMDid>
20358

> <Molecular_Formula>
C6H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.074562

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <Synonyms>
histidinol

> <Source_Id>
HISTIDINOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
histidinol

> <Canonical_Smiles>
NC(CO)Cc1c[nH]cn1

> <MMDid>
20359

> <Molecular_Formula>
C6H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.090212

$$$$

  SciTegic01210910592D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10  1  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 16  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
 39 31  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 33 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 53 58  2  3
 58 59  1  0
 59 46  1  0
 58 60  1  0
 60 61  1  0
M  END
> <Synonyms>
hydroxymethylbilane

> <Source_Id>
HYDROXYMETHYLBILANE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hydroxymethylbilane

> <Canonical_Smiles>
OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c1CC(=O)O

> <MMDid>
20360

> <Molecular_Formula>
C40H46N4O17

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.285801

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  2  3
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
isochorismate

> <Source_Id>
ISOCHORISMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isochorismate

> <Canonical_Smiles>
OC1C(OC(=C)C(=O)O)C=CC=C1C(=O)O

> <MMDid>
20361

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910592D

110112  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 19 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 18  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 50 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 71 74  2  0
 69 75  1  0
 75 76  1  0
 76 49  1  0
 75 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  1  0
 84 85  1  0
 85 79  1  0
 84 86  1  0
 81 87  1  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 79 91  1  0
 91 92  1  0
 91 93  2  0
 68 94  1  0
 94 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 98100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
M  END
> <Synonyms>
(KDO)-lipid IVA

> <Source_Id>
KDO-LIPID-IVA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(KDO)-lipid IVA

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP(=O)(O)O)OC(COC2OC(COC3(CC(O)C(O)C(O3)C(O)CO)C(=O)O)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
20362

> <Molecular_Formula>
C76H142N2O30P2

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
2

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1624.912272

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
L-arginino-succinate
Argininosuccinate

> <Source_Id>
L-ARGININO-SUCCINATE
DB02267

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
L-arginino-succinate

> <Canonical_Smiles>
NC(CCCNC(=N)NC(CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
20363

> <Molecular_Formula>
C10H18N4O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.122636

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
citrulline

> <Source_Id>
L-CITRULLINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
citrulline

> <Canonical_Smiles>
NC(CCCNC(=O)N)C(=O)O

> <MMDid>
20364

> <Molecular_Formula>
C6H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.095692

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
L-histidinol-phosphate

> <Source_Id>
L-HISTIDINOL-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-histidinol-phosphate

> <Canonical_Smiles>
NC(COP(=O)(O)O)Cc1c[nH]cn1

> <MMDid>
20365

> <Molecular_Formula>
C6H12N3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.056544

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
L-pantoate

> <Source_Id>
L-PANTOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-pantoate

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)O

> <MMDid>
20366

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910592D

 95 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 18  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 26 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 50 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 49  1  0
 70 72  1  0
 72 73  1  0
 69 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 75 78  2  0
 68 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
M  END
> <Synonyms>
lipid IVA

> <Source_Id>
LIPID-IV-A

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lipid IVA

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP(=O)(O)O)OC(COC2OC(CO)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <MMDid>
20367

> <Molecular_Formula>
C68H130N2O23P2

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1404.853967

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
L,L-diaminopimelate
meso-diaminopimelate
2,6-Diaminopimelic Acid

> <Source_Id>
LL-DIAMINOPIMELATE
MESO-DIAMINOPIMELATE
DB03590

> <Source>
BioCyc
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite
Drug

> <PreferredName>
L,L-diaminopimelate

> <Canonical_Smiles>
NC(CCCC(N)C(=O)O)C(=O)O

> <MMDid>
20368

> <Molecular_Formula>
C7H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.095358

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 26  1  1  0
  1 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
M  CHG  6   6  -1  12  -1  18  -1  24  -1  30  -1  35  -1
M  END
> <Synonyms>
phytate

> <Source_Id>
MI-HEXAKISPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phytate

> <Canonical_Smiles>
OP(=O)([O-])OC1C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1OP(=O)(O)[O-]

> <MMDid>
20369

> <Molecular_Formula>
C6H12O24P6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
653.811138

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  1 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
N-(5'-phosphoribosyl)-anthranilate

> <Source_Id>
N-(5-PHOSPHORIBOSYL)-ANTHRANILATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-(5'-phosphoribosyl)-anthranilate

> <Canonical_Smiles>
OC1C(O)C(Nc2ccccc2C(=O)O)OC1COP(=O)(O)O

> <MMDid>
20370

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Synonyms>
N-acetylglutamyl-phosphate

> <Source_Id>
N-ACETYL-GLUTAMYL-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylglutamyl-phosphate

> <Canonical_Smiles>
CC(=O)NC(CCC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
20371

> <Molecular_Formula>
C7H12NO8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.030056

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  7  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Synonyms>
N-acetylneuraminate
5-N-Acetyl-Alpha-D-Neuraminic Acid
O-Sialic Acid (Chair Conformation)
O-Sialic Acid
Beta-Sialic Acid

> <Source_Id>
N-ACETYLNEURAMINATE
DB01894
DB02344
DB03721
DB04265

> <Source>
BioCyc
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Unspecified_Metabolite
Drug
Drug
Drug
Drug

> <PreferredName>
N-acetylneuraminate

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
20372

> <Molecular_Formula>
C11H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.105984

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Synonyms>
N-acetyl-L-ornithine

> <Source_Id>
N-ALPHA-ACETYLORNITHINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetyl-L-ornithine

> <Canonical_Smiles>
CC(=O)NC(CCCN)C(=O)O

> <MMDid>
20373

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Synonyms>
N-succinyl-L,L-2,6-diaminopimelate

> <Source_Id>
n-succinylll-2,6-diaminopimelate

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-succinyl-L,L-2,6-diaminopimelate

> <Canonical_Smiles>
NC(CCCC(NC(=O)CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
20374

> <Molecular_Formula>
C11H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.111403

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
N2-succinylglutamate

> <Source_Id>
N2-SUCCINYLGLUTAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N2-succinylglutamate

> <Canonical_Smiles>
OC(=O)CCC(NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
20375

> <Molecular_Formula>
C9H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.069204

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
N2-succinyl-L-ornithine
N~2~-Succinylornithine

> <Source_Id>
N2-SUCCINYLORNITHINE
DB03582

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N2-succinyl-L-ornithine

> <Canonical_Smiles>
NCCCC(NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
20376

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  CHG  1  14   1
M  END
> <Synonyms>
nicotinamide mononucleotide
Nicotinamide Mononucleotide

> <Source_Id>
NICOTINAMIDE_NUCLEOTIDE
DB03227

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
nicotinamide mononucleotide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
20377

> <Molecular_Formula>
C11H16N2O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
335.064979

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Synonyms>
5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole

> <Source_Id>
P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole

> <Canonical_Smiles>
Nc1c(ncn1C2OC(COP(=O)(O)O)C(O)C2O)C(=O)NC(CC(=O)O)C(=O)O

> <MMDid>
20378

> <Molecular_Formula>
C13H19N4O12P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.073713

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
M  END
> <Synonyms>
pantoyl lactone

> <Source_Id>
PANTOYL-LACTONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pantoyl lactone

> <Canonical_Smiles>
CC1(C)COC(=O)C1O

> <MMDid>
20379

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  2  3
 31 23  1  0
M  END
> <Synonyms>
phosphoadenosine-5'-phosphosulfate
3'-Phosphate-Adenosine-5'-Phosphate Sulfate

> <Source_Id>
PAPS
DB02902

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
phosphoadenosine-5'-phosphosulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C3O

> <MMDid>
20380

> <Molecular_Formula>
C10H15N5O13P2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.986235

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Synonyms>
4-carboxyaminoimidazole ribonucleotide

> <Source_Id>
PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-carboxyaminoimidazole ribonucleotide

> <Canonical_Smiles>
Nc1c(ncn1C2OC(COP(=O)(O)O)C(O)C2O)C(=O)O

> <MMDid>
20381

> <Molecular_Formula>
C9H14N3O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.046769

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Synonyms>
phosphoribosyl-formamido-carboxamide

> <Source_Id>
PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphoribosyl-formamido-carboxamide

> <Canonical_Smiles>
NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1NC=O

> <MMDid>
20382

> <Molecular_Formula>
C10H15N4O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.057668

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 17  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 25  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
M  END
> <Synonyms>
phosphoribosylformiminoAICAR-phosphate

> <Source_Id>
PHOSPHORIBOSYL-FORMIMINO-AICAR-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphoribosylformiminoAICAR-phosphate

> <Canonical_Smiles>
NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1N=CNC3OC(COP(=O)(O)O)C(O)C3O

> <MMDid>
20383

> <Molecular_Formula>
C15H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.082244

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
  5 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
M  END
> <Synonyms>
phosphoribulosylformimino-AICAR-P

> <Source_Id>
PHOSPHORIBULOSYL-FORMIMINO-AICAR-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phosphoribulosylformimino-AICAR-P

> <Canonical_Smiles>
NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1N=CNCC(=O)C(O)C(O)COP(=O)(O)O

> <MMDid>
20384

> <Molecular_Formula>
C15H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.082244

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
M  END
> <Synonyms>
polyprenylpyrophosphate

> <Source_Id>
POLYPRENYL-PPI

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
polyprenylpyrophosphate

> <Canonical_Smiles>
CC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C

> <MMDid>
20385

> <Molecular_Formula>
C9H18O7P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.052779

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16  7  1  0
M  END
> <Synonyms>
prephenate

> <Source_Id>
PREPHENATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
prephenate

> <Canonical_Smiles>
OC1C=CC(CC(=O)C(=O)O)(C=C1)C(=O)O

> <MMDid>
20386

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Synonyms>
5-phosphoribosyl 1-pyrophosphate

> <Source_Id>
PRPP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-phosphoribosyl 1-pyrophosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)OP(=O)(O)O)OC1COP(=O)(O)O

> <MMDid>
20387

> <Molecular_Formula>
C5H13O14P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.951821

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Synonyms>
pseudouridine 5'-phosphate
Pseudouridine-5'-Monophosphate

> <Source_Id>
PSEUDOURIDINE-5-P
DB03829

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
pseudouridine 5'-phosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)C2=CNC(=O)NC2=O

> <MMDid>
20388

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <Synonyms>
pyrazinoate

> <Source_Id>
PYRAZINOIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
pyrazinoate

> <Canonical_Smiles>
OC(=O)c1cnccn1

> <MMDid>
20389

> <Molecular_Formula>
C5H4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.027278

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  2  3
 32 21  1  0
M  CHG  2  23   1  28   1
M  END
> <Synonyms>
2,4-dinitrophenyl-S-glutathione

> <Source_Id>
S-24-DINITROPHENYLGLUTATHIONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-dinitrophenyl-S-glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSc1ccc(cc1[N+](=O)O)[N+](=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
20390

> <Molecular_Formula>
C16H21N5O10S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
475.102014

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  2  3
 27 19  1  0
M  CHG  1   8   1
M  END
> <Synonyms>
S-adenosyl-4-methylthio-2-oxobutanoate

> <Source_Id>
S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-adenosyl-4-methylthio-2-oxobutanoate

> <Canonical_Smiles>
C[S+](CCC(=O)C(=O)O)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
20391

> <Molecular_Formula>
C15H20N5O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
398.11398

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  8  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 15  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  2  3
 24 16  1  0
M  CHG  1   5   1
M  END
> <Synonyms>
S-adenosyl-L-methioninamine

> <Source_Id>
S-ADENOSYLMETHIONINAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-adenosyl-L-methioninamine

> <Canonical_Smiles>
C[S+](CCCN)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
20392

> <Molecular_Formula>
C14H23N6O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
355.155784

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 20  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  2  3
 29 21  1  0
M  END
> <Synonyms>
L-Seryl-AMP

> <Source_Id>
SERYL-AMP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-Seryl-AMP

> <Canonical_Smiles>
NC(CO)C(=O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
20393

> <Molecular_Formula>
C13H19N6O9P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.095116

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
M  END
> <Synonyms>
shikimate

> <Source_Id>
SHIKIMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
shikimate

> <Canonical_Smiles>
OC1CC(=CC(O)C1O)C(=O)O

> <MMDid>
20394

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Synonyms>
shikimate-3-phosphate
Shikimate-3-Phosphate

> <Source_Id>
SHIKIMATE-5P
DB04328

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
shikimate-3-phosphate

> <Canonical_Smiles>
OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O

> <MMDid>
20395

> <Molecular_Formula>
C7H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.019157

$$$$

  SciTegic01210910592D

 62 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 19 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 33  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 35 47  2  3
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 48  1  0
 51 53  1  0
 53  7  2  3
 50 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 49 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
M  END
> <Synonyms>
sirohydrochlorin

> <Source_Id>
SIROHYDROCHLORIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sirohydrochlorin

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)C3(C)CC(=O)O

> <MMDid>
20396

> <Molecular_Formula>
C42H46N4O16

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.290886

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  1  0
 15 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  1  10   1
M  END
> <Synonyms>
succinate-semialdehyde-thiamine PPi

> <Source_Id>
SUCCINATE-SEMIALDEHYDE-THIAMINE-PPI

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
succinate-semialdehyde-thiamine PPi

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OC(O)CCC(=O)O)c2C)c(N)n1

> <MMDid>
20397

> <Molecular_Formula>
C16H25N4O10P2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
527.077215

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  8  2  3
M  END
> <Synonyms>
2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate

> <Source_Id>
SUCCINYL-OH-CYCLOHEXADIENE-COOH

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate

> <Canonical_Smiles>
OC1C=CC=C(C1C(=O)O)C(=O)CCC(=O)O

> <MMDid>
20398

> <Molecular_Formula>
C11H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.06339

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
M  END
> <Synonyms>
di-trans,poly-cis-decaprenyl diphosphate

> <Source_Id>
T-POLY-C-DECAPRENYL-DIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
di-trans,poly-cis-decaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
20399

> <Molecular_Formula>
C50H84O7P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.569229

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
M  END
> <Synonyms>
di-trans,poly-cis-undecaprenyl diphosphate
undecaprenyl diphosphate

> <Source_Id>
T-POLY-C-UNDECAPRENYL-DIPHOSPHATE
UNDECAPRENYL-DIPHOSPHATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
di-trans,poly-cis-undecaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
20400

> <Molecular_Formula>
C55H92O7P2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.631829

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 33 35  1  0
M  END
> <Synonyms>
dTDP-D-fucosamine

> <Source_Id>
TDP-D-FUCOSAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-D-fucosamine

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(CC2O)N3C=C(C)C(=O)NC3=O)C(O)C(O)C1N

> <MMDid>
20401

> <Molecular_Formula>
C16H27N3O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.096831

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 30  1  0
 36 38  1  0
M  END
> <Synonyms>
dTDP-4-acetamido-4,6-dideoxy-D-galactose

> <Source_Id>
TDP-FUC4NAC

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dTDP-4-acetamido-4,6-dideoxy-D-galactose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(CC2O)N3C=C(C)C(=O)NC3=O)C(O)C(O)C1NC(=O)C

> <MMDid>
20402

> <Molecular_Formula>
C18H29N3O15P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.107396

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
M  END
> <Synonyms>
tetrahydrothiophene

> <Source_Id>
TETRAHYDROTHIOPHENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrothiophene

> <Canonical_Smiles>
C1CCSC1

> <MMDid>
20403

> <Molecular_Formula>
C4H8S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.034671

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
M  END
> <Synonyms>
tetrahydrothiophene 1-oxide

> <Source_Id>
TETRAHYDROTHIOPHENE-1-OXIDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrothiophene 1-oxide

> <Canonical_Smiles>
O=S1CCCC1

> <MMDid>
20404

> <Molecular_Formula>
C4H8OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.029586

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 57 60  1  0
M  END
> <Synonyms>
undecaprenyl phosphate

> <Source_Id>
UNDECAPRENYL-P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
undecaprenyl phosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
20405

> <Molecular_Formula>
C55H91O4P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.665497

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  7  2  3
 12  1  1  0
M  CHG  1   5  -1
M  END
> <Synonyms>
urate

> <Source_Id>
URATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
urate

> <Canonical_Smiles>
[O-]C1=NC2=C(NC(=O)N2)C(=O)N1

> <MMDid>
20406

> <Molecular_Formula>
C5H3N4O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.019967

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  2  3
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
  1 20  2  0
M  END
> <Synonyms>
xanthosine

> <Source_Id>
XANTHOSINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthosine

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
20407

> <Molecular_Formula>
C10H12N4O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.075686

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  2  0
M  END
> <Synonyms>
xanthosine-5-phosphate

> <Source_Id>
XANTHOSINE-5-PHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
xanthosine-5-phosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3C(=O)NC(=O)Nc23

> <MMDid>
20408

> <Molecular_Formula>
C10H13N4O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.042018

$$$$

  SciTegic01210910592D

 50 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  3
 47 48  1  0
 48 49  1  0
 49 41  2  3
 48 50  2  0
M  END
> <Synonyms>
2-octaprenyl-6-methoxy-1,4-benzoquinone

> <Source_Id>
OCTAPRENYL-METHOXY-BENZOQUINONE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-octaprenyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O

> <MMDid>
20409

> <Molecular_Formula>
C47H70O3

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.532495

$$$$

  SciTegic01210910592D

 51 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  2  0
 50 41  1  0
M  END
> <Synonyms>
2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Source_Id>
OCTAPRENYL-METHYL-METHOXY-BENZQ

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=CC(=O)C(=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C

> <MMDid>
20410

> <Molecular_Formula>
C48H72O3

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.548145

$$$$

  SciTegic01210910592D

 52 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  3
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 41  2  3
 51 52  1  0
M  END
> <Synonyms>
3-demethylubiquinone-8

> <Source_Id>
OCTAPRENYL-METHYL-OH-METHOXY-BENZQ

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-demethylubiquinone-8

> <Canonical_Smiles>
COC1=C(O)C(=O)C(=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C

> <MMDid>
20411

> <Molecular_Formula>
C48H72O4

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.54306

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  7  2  3
 13 15  2  0
M  END
> <Synonyms>
topaquinone
6-hydroxydopa quinone

> <Source_Id>
TOPAQUINONE
DB04334

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
topaquinone

> <Canonical_Smiles>
NC(CC1=CC(=O)C(=CC1=O)O)C(=O)O

> <MMDid>
20412

> <Molecular_Formula>
C9H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.048074

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
M  END
> <Synonyms>
trans, trans-farnesyl diphosphate

> <Source_Id>
FARNESYL-PP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans, trans-farnesyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C

> <MMDid>
20413

> <Molecular_Formula>
C15H28O7P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.131029

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
M  END
> <Synonyms>
octaprenyl diphosphate

> <Source_Id>
OCTAPRENYL-DIPHOSPHATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
octaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C

> <MMDid>
20414

> <Molecular_Formula>
C40H68O7P2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.444029

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10  1  2  3
  1 12  1  0
M  END
> <Synonyms>
L-ascorbate

> <Source_Id>
ASCORBATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-ascorbate

> <Canonical_Smiles>
OCC(O)C1OC(=C(O)C1=O)O

> <MMDid>
20415

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Synonyms>
biotin

> <Source_Id>
BIOTIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
biotin

> <Canonical_Smiles>
OC(=O)CCCCC1SCC2NC(=O)NC12

> <MMDid>
20416

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  2  3
 16 18  2  0
 12 19  2  3
 19 20  1  0
 20 21  2  3
 21 10  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  3
 27 20  1  0
M  END
> <Synonyms>
riboflavin

> <Source_Id>
RIBOFLAVIN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
riboflavin

> <Canonical_Smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2cc1C

> <MMDid>
20417

> <Molecular_Formula>
C17H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.138286

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
M  END
> <Synonyms>
sucrose-6-phosphate

> <Source_Id>
SUCROSE-6P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
sucrose-6-phosphate

> <Canonical_Smiles>
OCC1OC(OC2(CO)OC(COP(=O)(O)O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
20418

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Synonyms>
CDP-ethanolamine

> <Source_Id>
CDP-ETHANOLAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-ethanolamine

> <Canonical_Smiles>
NCCOP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
20419

> <Molecular_Formula>
C11H20N4O11P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.060385

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  2  3
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 32  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 45 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 54 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
M  CHG  4  42  -1  50  -1  57  -1  62  -1
M  END
> <Synonyms>
tetrahydrosarcinapterin

> <Source_Id>
CPD-8

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydrosarcinapterin

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)([O-])OC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(O)C2O)cc1)C3NC4=C(NC3C)NC(=NC4=O)N

> <MMDid>
20420

> <Molecular_Formula>
C35H48N7O19P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
901.272069

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  1  1  0
 12 14  1  0
  8  1  2  3
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 46 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 55 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  4  43  -1  51  -1  57  -1  63  -1
M  END
> <Synonyms>
5-methyl-tetrahydrosarcinapterin

> <Source_Id>
CPD-9

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methyl-tetrahydrosarcinapterin

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)([O-])OC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(O)C2O)cc1)C3C(C)NC4=C(N3C)C(=O)N=C(N)N4

> <MMDid>
20421

> <Molecular_Formula>
C36H50N7O19P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
915.287719

$$$$

  SciTegic01210910592D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16  7  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 34  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
M  CHG  1  44  -1
M  END
> <Synonyms>
5-formyl-tetrahydromethanopterin

> <Source_Id>
FORMYL-THMPT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-formyl-tetrahydromethanopterin

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3C(C)NC4=C(N3C=O)C(=O)[NH]=C(N)N4

> <MMDid>
20422

> <Molecular_Formula>
C31H45N6O17P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
804.257337

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  3  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
 15  6  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 18  2  3
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  CHG  1  43  -1
M  END
> <Synonyms>
5-methyl-tetrahydromethanopterin

> <Source_Id>
METHYL-THMPT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methyl-tetrahydromethanopterin

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3C(C)NC4=C(N3C)C(=O)[NH]=C(N)N4

> <MMDid>
20423

> <Molecular_Formula>
C31H47N6O16P

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
790.278072

$$$$

  SciTegic01210910592D

 53 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 32  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
M  CHG  1  42  -1
M  END
> <Synonyms>
tetrahydromethanopterin

> <Source_Id>
THMPT

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tetrahydromethanopterin

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3NC4=C(NC3C)NC(=[NH]C4=O)N

> <MMDid>
20424

> <Molecular_Formula>
C30H45N6O16P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
776.262422

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
M  END
> <Synonyms>
2-methyl-3-hydroxybutyryl-CoA

> <Source_Id>
2-METHYL-3-HYDROXY-BUTYRYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-methyl-3-hydroxybutyryl-CoA

> <Canonical_Smiles>
CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20425

> <Molecular_Formula>
C26H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.167645

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
M  END
> <Synonyms>
S-2-methyl-butyryl-CoA

> <Source_Id>
2-METHYL-BUTYRYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
S-2-methyl-butyryl-CoA

> <Canonical_Smiles>
CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20426

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
  1 56  1  0
M  END
> <Synonyms>
malyl-CoA

> <Source_Id>
CPD-208

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
malyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C(=O)O

> <MMDid>
20427

> <Molecular_Formula>
C25H40N7O20P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.126175

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
  1 53  1  0
M  END
> <Synonyms>
isobutyryl-CoA

> <Source_Id>
ISOBUTYRYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
isobutyryl-CoA

> <Canonical_Smiles>
CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20428

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
M  END
> <Synonyms>
methylacrylyl-CoA
Methacrylyl-Coenzyme A

> <Source_Id>
METHACRYLYL-COA
DB01675

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
methylacrylyl-CoA

> <Canonical_Smiles>
CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20429

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  2  3
 53 54  1  0
M  END
> <Synonyms>
tiglyl-CoA

> <Source_Id>
TIGLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
tiglyl-CoA

> <Canonical_Smiles>
CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20430

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Synonyms>
another strange group

> <Source_Id>
ANOTHER-STRANGE-GROUP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
another strange group

> <Canonical_Smiles>
NC(O)P

> <MMDid>
20431

> <Molecular_Formula>
CH6NOP

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
79.018701

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
M  END
> <Synonyms>
2-oxobut-3-enanoate

> <Source_Id>
2-OXOBUT-3-ENANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-oxobut-3-enanoate

> <Canonical_Smiles>
OC(=O)C(=O)C=C

> <MMDid>
20432

> <Molecular_Formula>
C4H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.016045

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Synonyms>
coenzyme B

> <Source_Id>
CPD-1281

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
coenzyme B

> <Canonical_Smiles>
CC(OP(=O)(O)O)C(NC(=O)CCCCCCS)C(=O)O

> <MMDid>
20433

> <Molecular_Formula>
C11H22NO7PS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.085462

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  2  0
M  END
> <Synonyms>
CoB-CoM heterodisulfide

> <Source_Id>
CPD-1282

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CoB-CoM heterodisulfide

> <Canonical_Smiles>
CC(OP(=O)(O)O)C(NC(=O)CCCCCCSSCCS(=O)(=O)O)C(=O)O

> <MMDid>
20434

> <Molecular_Formula>
C13H26NO10PS3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.045649

$$$$

  SciTegic01210910592D

 96 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  3
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  3
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  1  0
 91 93  1  0
 93 94  1  0
 94 86  1  0
 93 95  1  0
 95 96  1  0
M  END
> <Synonyms>
dolichyl beta-D-mannosyl phosphate

> <Source_Id>
CPD-171

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dolichyl beta-D-mannosyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)OC1OC(CO)C(O)C(O)C1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
20435

> <Molecular_Formula>
C86H143O9P

> <H_Count>
143

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1351.046972

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
M  END
> <Synonyms>
undecaprenol

> <Source_Id>
CPD-188

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
undecaprenol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
20436

> <Molecular_Formula>
C55H90O

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.699165

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 23  1  0
M  END
> <Synonyms>
CDP-glycerol
Cytidine 5'-Diphosphoglycerol

> <Source_Id>
CPD-606
DB02484

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
CDP-glycerol

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC(O)CO)C(O)C2O

> <MMDid>
20437

> <Molecular_Formula>
C12H21N3O13P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.054966

$$$$

  SciTegic01210910592D

 85 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  3
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  3
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  2  0
 82 85  1  0
M  END
> <Synonyms>
dolichyl-phosphate

> <Source_Id>
DOLICHOLP

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dolichyl-phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
20438

> <Molecular_Formula>
C80H133O4P

> <H_Count>
133

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1188.994147

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  6  1  0
M  END
> <Synonyms>
ferulate

> <Source_Id>
FERULIC-ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
ferulate

> <Canonical_Smiles>
COc1cc(C=CC(=O)O)ccc1O

> <MMDid>
20439

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 55 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 34 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
M  END
> <Synonyms>
formyl-methanofuran a

> <Source_Id>
FORMYL-METHANOFURAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
formyl-methanofuran a

> <Canonical_Smiles>
OC(=O)CCC(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
20440

> <Molecular_Formula>
C35H44N4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.275236

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
M  CHG  1   7   1
M  END
> <Synonyms>
methanofuran a

> <Source_Id>
METHANOFURAN

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methanofuran a

> <Canonical_Smiles>
OC(=O)CCC(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N+])c2)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
20441

> <Molecular_Formula>
C34H42N4O15

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
746.26522

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
M  CHG  1   1   1
M  END
> <Synonyms>
NH(4)OH

> <Source_Id>
NH4OH

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
NH(4)OH

> <Canonical_Smiles>
[NH3+]O

> <MMDid>
20442

> <Molecular_Formula>
H4NO

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
34.029838

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
M  END
> <Synonyms>
dCMP
2'-Deoxycytidine-5'-Monophosphate

> <Source_Id>
DCMP
DB03798

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dCMP

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CC(O)C(COP(=O)(O)O)O2

> <MMDid>
20443

> <Molecular_Formula>
C9H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.056939

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  2  2  3
M  END
> <Synonyms>
toluene-cis-1,2-dihydrodiol

> <Source_Id>
TOLUENECISDHDIOL

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
toluene-cis-1,2-dihydrodiol

> <Canonical_Smiles>
CC1=CC=CC(O)C1O

> <MMDid>
20444

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910592D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 11  1  2  3
  8 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 46 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 55 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  4  43  -1  51  -1  57  -1  63  -1
M  END
> <Synonyms>
methylene-tetrahydrosarcinapterin

> <Source_Id>
CPD-10

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
methylene-tetrahydrosarcinapterin

> <Canonical_Smiles>
CC1NC2=C(N3CN(C(C)C13)c4ccc(CC(O)C(O)C(O)COC5OC(COP(=O)([O-])OC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(O)C5O)cc4)C(=O)N=C(N)N2

> <MMDid>
20445

> <Molecular_Formula>
C36H48N7O19P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
913.272069

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
M  END
> <Synonyms>
3-hydroxy-3-methyl-glutaryl-CoA

> <Source_Id>
3-HYDROXY-3-METHYL-GLUTARYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-hydroxy-3-methyl-glutaryl-CoA

> <Canonical_Smiles>
CC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20446

> <Molecular_Formula>
C27H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.157475

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Synonyms>
butyryl-CoA

> <Source_Id>
BUTYRYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
butyryl-CoA

> <Canonical_Smiles>
CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20447

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  3
 42 43  1  0
  1 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 44  1  0
 46 49  1  0
 49 50  1  0
 49 51  2  3
 51 52  1  0
 52 53  2  3
 53 45  1  0
M  END
> <Synonyms>
crotonyl-CoA

> <Source_Id>
CROTONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
crotonyl-CoA

> <Canonical_Smiles>
CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20448

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 36  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  2  0
 38 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 47  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  2  3
 56 48  1  0
M  END
> <Synonyms>
glutaconyl-CoA

> <Source_Id>
GLUTACONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCC(=O)O

> <MMDid>
20449

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
2-hydroxyhepta-2,4-dienedioate

> <Source_Id>
CPD-787

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxyhepta-2,4-dienedioate

> <Canonical_Smiles>
OC(=O)CC=CC=C(O)C(=O)O

> <MMDid>
20450

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate

> <Source_Id>
2H6OH2-4DIENOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate

> <Canonical_Smiles>
CC(=O)C=CC=C(O)C(=O)O

> <MMDid>
20451

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Synonyms>
4-ureido-5-imidazole carboxylate

> <Source_Id>
5-UREIDO-4-IMIDAZOLE_CARBOXYLATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-ureido-5-imidazole carboxylate

> <Canonical_Smiles>
NC(=O)Nc1nc[nH]c1C(=O)O

> <MMDid>
20452

> <Molecular_Formula>
C5H6N4O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.043991

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Synonyms>
3-chloro-cis,cis-muconate

> <Source_Id>
CPD-279

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-chloro-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C=CC(=CC(=O)O)Cl

> <MMDid>
20453

> <Molecular_Formula>
C6H5ClO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.98763771

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
D-nopaline

> <Source_Id>
CPD-308

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-nopaline

> <Canonical_Smiles>
NC(=N)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
20454

> <Molecular_Formula>
C11H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.138286

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Synonyms>
D-octopine

> <Source_Id>
CPD-309

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-octopine

> <Canonical_Smiles>
CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O

> <MMDid>
20455

> <Molecular_Formula>
C9H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.132806

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Synonyms>
mevalonate-5P

> <Source_Id>
CPD-499

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mevalonate-5P

> <Canonical_Smiles>
CC(O)(CCOP(=O)(O)O)CC(=O)O

> <MMDid>
20456

> <Molecular_Formula>
C6H13O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.039892

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Synonyms>
(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate

> <Source_Id>
CPD-59

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate

> <Canonical_Smiles>
CCCC=CC(OO)C=CC=CCCCCCCCC(=O)O

> <MMDid>
20457

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Synonyms>
mevalonate-5-PP

> <Source_Id>
CPD-641

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mevalonate-5-PP

> <Canonical_Smiles>
CC(O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O

> <MMDid>
20458

> <Molecular_Formula>
C6H14O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.006224

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 21  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  2  0
 33 25  1  0
M  END
> <Synonyms>
5-formiminotetrahydrofolate

> <Source_Id>
CPD-671

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-formiminotetrahydrofolate

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2C=N)N1

> <MMDid>
20459

> <Molecular_Formula>
C20H25N8O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.189707

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Synonyms>
2-hydroxy-5-carboxymethylmuconate semialdehyde

> <Source_Id>
CPD-783

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxy-5-carboxymethylmuconate semialdehyde

> <Canonical_Smiles>
OC(=O)CC(=CC=C(O)C(=O)O)C=O

> <MMDid>
20460

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
5-carboxymethyl-2-hydroxymuconate

> <Source_Id>
CPD-784

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-carboxymethyl-2-hydroxymuconate

> <Canonical_Smiles>
OC(=O)CC(=CC=C(O)C(=O)O)C(=O)O

> <MMDid>
20461

> <Molecular_Formula>
C8H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.027005

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Synonyms>
5-carboxy-2-oxohept-3-enedioate

> <Source_Id>
CPD-785

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-carboxy-2-oxohept-3-enedioate

> <Canonical_Smiles>
OC(=O)CC(C=CC(=O)C(=O)O)C(=O)O

> <MMDid>
20462

> <Molecular_Formula>
C8H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.027005

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Synonyms>
(9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate

> <Source_Id>
EPOXYOCTA-CPD

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate

> <Canonical_Smiles>
CCCC=CC(=O)C=CC=CCCCCCCCC(=O)O

> <MMDid>
20463

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
M  END
> <Synonyms>
N-formimino-L-glutamate

> <Source_Id>
N-FORMIMINO-L-GLUTAMATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-formimino-L-glutamate

> <Canonical_Smiles>
OC(=O)CCC(NC=N)C(=O)O

> <MMDid>
20464

> <Molecular_Formula>
C6H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.064058

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
M  END
> <Synonyms>
indole-3-acetaldoxime

> <Source_Id>
INDOLE-3-ACETALDOXIME

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
indole-3-acetaldoxime

> <Canonical_Smiles>
ON=CCc1c[nH]c2ccccc12

> <MMDid>
20465

> <Molecular_Formula>
C10H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.079313

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
M  END
> <Synonyms>
lactose 6'-phosphate

> <Source_Id>
LACTOSE-6P

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lactose 6'-phosphate

> <Canonical_Smiles>
OCC1OC(O)C(O)C(O)C1OC2OC(COP(=O)(O)O)C(O)C(O)C2O

> <MMDid>
20466

> <Molecular_Formula>
C12H23O14P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.082547

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  2  3
 49 45  1  0
 47 50  1  0
 50 51  1  0
 50 52  2  3
 52 53  1  0
 53 54  2  3
 54 46  1  0
M  END
> <Synonyms>
L-3-aminobutyryl-CoA

> <Source_Id>
CPD-672

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-3-aminobutyryl-CoA

> <Canonical_Smiles>
CC(N)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20467

> <Molecular_Formula>
C25H43N8O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.167979

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
M  END
> <Synonyms>
glutaryl-CoA

> <Source_Id>
GLUTARYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
glutaryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O

> <MMDid>
20468

> <Molecular_Formula>
C26H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.14691

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
M  END
> <Synonyms>
3-methylglutaconyl-CoA

> <Source_Id>
TRANS-3-METHYL-GLUTACONYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-methylglutaconyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)CC(=O)O

> <MMDid>
20469

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14  6  1  0
 14 15  2  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  2  3
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Synonyms>
N5-formyl-THF
5-Formyl-5,6,7,8-Tetrahydrofolate

> <Source_Id>
5-FORMYL-THF
DB03256

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
N5-formyl-THF

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2C=O)N1

> <MMDid>
20470

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Synonyms>
2-amino-muconate

> <Source_Id>
2-AMINO-MUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-amino-muconate

> <Canonical_Smiles>
NC(=CC=CC(=O)O)C(=O)O

> <MMDid>
20471

> <Molecular_Formula>
C6H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.037509

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
2-aminomuconate semialdehyde
2-Aminomuconate semialdehyde
2-Aminomuconate 6-semialdehyde

> <Source_Id>
2-AMINOMUCONATE_SEMIALDEHYDE
C03824
M_am6sa_c

> <Source>
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-aminomuconate semialdehyde

> <Canonical_Smiles>
NC(=CC=CC=O)C(=O)O

> <MMDid>
20472

> <Molecular_Formula>
C6H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.042594

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
2,4-diaminopentanoate

> <Source_Id>
24DINH2-PENTANOATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2,4-diaminopentanoate

> <Canonical_Smiles>
CC(N)CC(N)C(=O)O

> <MMDid>
20473

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 42 34  1  0
  1 43  2  0
M  CHG  2  19  -1  31  -1
M  END
> <Synonyms>
biliverdin

> <Source_Id>
BILIVERDINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
biliverdin

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)[O-])C)c(CCC(=O)[O-])c2C)NC1=O

> <MMDid>
20474

> <Molecular_Formula>
C33H32N4O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
580.231088

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10  1  1  0
M  END
> <Synonyms>
D-2,3-diketo-4-deoxy-epi-inositol

> <Source_Id>
CPD-1133

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
D-2,3-diketo-4-deoxy-epi-inositol

> <Canonical_Smiles>
OC1CC(=O)C(=O)C(O)C1O

> <MMDid>
20475

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
(S)-5-amino-3-oxohexanoate

> <Source_Id>
CPD-159

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
(S)-5-amino-3-oxohexanoate

> <Canonical_Smiles>
CC(N)CC(=O)CC(=O)O

> <MMDid>
20476

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Synonyms>
3-carboxy-cis,cis-muconate

> <Source_Id>
CPD-245

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-carboxy-cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C=CC(=CC(=O)O)C(=O)O

> <MMDid>
20477

> <Molecular_Formula>
C7H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.01644

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Synonyms>
2-amino-4-oxopentanoate

> <Source_Id>
CPD-299

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-amino-4-oxopentanoate

> <Canonical_Smiles>
CC(=O)CC(N)C(=O)O

> <MMDid>
20478

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  1  1  0
 11 12  1  0
M  END
> <Synonyms>
2-keto-myo-inositol

> <Source_Id>
CPD-365

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-keto-myo-inositol

> <Canonical_Smiles>
OC1C(O)C(O)C(=O)C(O)C1O

> <MMDid>
20479

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  2 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 18 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 17 49  1  0
M  END
> <Synonyms>
prephytoene diphosphate

> <Source_Id>
CPD-464

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
prephytoene diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
20480

> <Molecular_Formula>
C40H68O7P2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.444029

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Synonyms>
linolenate

> <Source_Id>
LINOLENIC_ACID

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
linolenate

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)O

> <MMDid>
20481

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  4 13  1  0
M  END
> <Synonyms>
quinate

> <Source_Id>
QUINATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quinate

> <Canonical_Smiles>
OC1CC(O)(CC(O)C1O)C(=O)O

> <MMDid>
20482

> <Molecular_Formula>
C7H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.06339

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Synonyms>
saccharopine
N-(5-Amino-5-Carboxypentyl)Glutamic Acid

> <Source_Id>
SACCHAROPINE
DB04207

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
saccharopine

> <Canonical_Smiles>
NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O

> <MMDid>
20483

> <Molecular_Formula>
C11H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.132138

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
urocanate

> <Source_Id>
UROCANATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
urocanate

> <Canonical_Smiles>
OC(=O)C=Cc1c[nH]cn1

> <MMDid>
20484

> <Molecular_Formula>
C6H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.042928

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  3  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  1  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
M  END
> <Synonyms>
acrylyl-CoA

> <Source_Id>
ACRYLYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
acrylyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C

> <MMDid>
20485

> <Molecular_Formula>
C24H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.12578

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
M  END
> <Synonyms>
L-lactoyl-CoA
D-lactoyl-CoA

> <Source_Id>
LACTOYL-COA
D-LACTOYL-COA

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
L-lactoyl-CoA

> <Canonical_Smiles>
CC(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
20486

> <Molecular_Formula>
C24H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.136345

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
 55 56  2  3
 56 50  1  0
  1 57  1  0
M  END
> <Synonyms>
4-hydroxybenzoyl-CoA

> <Source_Id>
CPD-201

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-hydroxybenzoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4

> <MMDid>
20487

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910592D

 76 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 14  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 56  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  2  0
 58 67  1  0
 67 68  1  0
 68 69  2  3
 69 70  1  0
 70 71  2  3
 71 67  1  0
 69 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 75 76  2  3
 76 68  1  0
M  END
> <Synonyms>
cholyl-CoA

> <Source_Id>
CPD-202

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cholyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6C(O)CC7CC(O)CCC7(C)C6CC(O)C45C

> <MMDid>
20488

> <Molecular_Formula>
C45H74N7O20P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1157.392225

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
4-fumaryl-acetoacetate
4-maleyl-acetoacetate

> <Source_Id>
4-FUMARYL-ACETOACETATE
4-MALEYL-ACETOACETATE

> <Source>
BioCyc
BioCyc

> <Origin>
Unspecified_Metabolite
Unspecified_Metabolite

> <PreferredName>
4-fumaryl-acetoacetate

> <Canonical_Smiles>
OC(=O)CC(=O)CC(=O)C=CC(=O)O

> <MMDid>
20489

> <Molecular_Formula>
C8H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.03209

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <Synonyms>
cinnamaldehyde

> <Source_Id>
CINNAMALDEHYDE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cinnamaldehyde

> <Canonical_Smiles>
O=CC=Cc1ccccc1

> <MMDid>
20490

> <Molecular_Formula>
C9H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.057515

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Synonyms>
cis,cis-muconate

> <Source_Id>
CIS-CIS-MUCONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
cis,cis-muconate

> <Canonical_Smiles>
OC(=O)C=CC=CC(=O)O

> <MMDid>
20491

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Synonyms>
N6-Hydroxy-L-lysine

> <Source_Id>
CPD-265

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N6-Hydroxy-L-lysine

> <Canonical_Smiles>
NC(CCCCNO)C(=O)O

> <MMDid>
20492

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Synonyms>
L-arogenate

> <Source_Id>
CPD-659

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
L-arogenate

> <Canonical_Smiles>
NC(CC1(C=CC(O)C=C1)C(=O)O)C(=O)O

> <MMDid>
20493

> <Molecular_Formula>
C10H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.079374

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
M  END
> <Synonyms>
histamine

> <Source_Id>
HISTAMINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
histamine

> <Canonical_Smiles>
NCCc1cnc[nH]1

> <MMDid>
20494

> <Molecular_Formula>
C5H9N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.079647

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
M  END
> <Synonyms>
2-hydroxymuconate semialdehyde

> <Source_Id>
HYDROXYMUCONATE-SALD

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
2-hydroxymuconate semialdehyde

> <Canonical_Smiles>
OC(=O)C(=CC=CC=O)O

> <MMDid>
20495

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02661

$$$$

  SciTegic01210910592D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 40  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 42 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  3
 55 51  1  0
 53 56  1  0
 56 57  1  0
 56 58  2  3
 58 59  1  0
 59 60  2  3
 60 52  1  0
M  END
> <Synonyms>
caffeoyl-CoA

> <Source_Id>
CAFFEOYL-COA

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
caffeoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)c(O)c4

> <MMDid>
20496

> <Molecular_Formula>
C30H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.14691

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  2  3
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 17  1  0
M  END
> <Synonyms>
4-coumaroylshikimate

> <Source_Id>
CPD-412

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-coumaroylshikimate

> <Canonical_Smiles>
OC1C=C(CC(OC(=O)C=Cc2ccc(O)cc2)C1O)C(=O)O

> <MMDid>
20497

> <Molecular_Formula>
C16H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.089605

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  1  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  9  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 14  1  0
 21 22  1  0
M  END
> <Synonyms>
dihydroquercetin
(2s,3s)-Trans-Dihydroquercetin

> <Source_Id>
CPD-474
DB02224

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
dihydroquercetin

> <Canonical_Smiles>
OC1C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3

> <MMDid>
20498

> <Molecular_Formula>
C15H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.058305

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
M  END
> <Synonyms>
adenosine 5'-phosphoramidate

> <Source_Id>
CPD-487

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
adenosine 5'-phosphoramidate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(N)O)C(O)C3O

> <MMDid>
20499

> <Molecular_Formula>
C10H15N6O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.079071

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
M  END
> <Synonyms>
trans-cinnamate

> <Source_Id>
CPD-674

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
trans-cinnamate

> <Canonical_Smiles>
OC(=O)C=Cc1ccccc1

> <MMDid>
20500

> <Molecular_Formula>
C9H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.05243

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 15  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 13  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  2  3
 30 31  1  0
 31 32  2  3
 32 24  1  0
 31 33  1  0
M  END
> <Synonyms>
quercetin-3-glucoside

> <Source_Id>
CPD1F-437

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
quercetin-3-glucoside

> <Canonical_Smiles>
OCC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)C(O)C(O)C1O

> <MMDid>
20501

> <Molecular_Formula>
C21H20O12

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09548

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  1  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21  8  1  0
 20 13  1  0
M  END
> <Synonyms>
dihydrokaempferol

> <Source_Id>
DIHYDROKAEMPFEROL-CMPD

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
dihydrokaempferol

> <Canonical_Smiles>
OC1C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3

> <MMDid>
20502

> <Molecular_Formula>
C15H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.06339

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
M  END
> <Synonyms>
hypotaurine

> <Source_Id>
HYPOTAURINE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
hypotaurine

> <Canonical_Smiles>
NCCS(=O)=O

> <MMDid>
20503

> <Molecular_Formula>
C2H6NO2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.011925

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  2  3
 19 10  1  0
 18 20  1  0
M  END
> <Synonyms>
naringenin
Naringenin

> <Source_Id>
NARINGENIN-CMPD
DB03467

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
naringenin

> <Canonical_Smiles>
Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2

> <MMDid>
20504

> <Molecular_Formula>
C15H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.068475

$$$$

  SciTegic01210910592D

103103  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  3
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  3
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  3
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  3
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 86 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 91 96  1  0
 96 97  1  0
 96 98  1  0
 98 99  1  0
 98100  1  0
100101  1  0
101 90  1  0
100102  1  0
102103  1  0
M  END
> <Synonyms>
N-acetylglucosaminyl-diphosphodolichol

> <Source_Id>
CPD-190

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
N-acetylglucosaminyl-diphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(O)C(O)C1NC(=O)C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
20505

> <Molecular_Formula>
C88H147NO12P2

> <H_Count>
147

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.039853

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Synonyms>
4-carboxy-2-oxo-3-hexenedioate

> <Source_Id>
CPD-186

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
4-carboxy-2-oxo-3-hexenedioate

> <Canonical_Smiles>
OC(=O)CC(=CC(=O)C(=O)O)C(=O)O

> <MMDid>
20506

> <Molecular_Formula>
C7H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.011355

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Synonyms>
3-deoxy-D-glycero-2,5-hexodiulosonate

> <Source_Id>
CPD-343

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
3-deoxy-D-glycero-2,5-hexodiulosonate

> <Canonical_Smiles>
OCC(=O)C(O)CC(=O)C(=O)O

> <MMDid>
20507

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
M  END
> <Synonyms>
5-methylthioribose-1-phosphate

> <Source_Id>
CPD-444

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
5-methylthioribose-1-phosphate

> <Canonical_Smiles>
CSCC1OC(OP(=O)(O)O)C(O)C1O

> <MMDid>
20508

> <Molecular_Formula>
C6H13O7PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.011963

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  1  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 21  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  2  3
 35 28  1  0
M  END
> <Synonyms>
CDP-4-dehydro-6-deoxy-D-glucose

> <Source_Id>
CPD-658

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
CDP-4-dehydro-6-deoxy-D-glucose

> <Canonical_Smiles>
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=NC3=O)N)C(O)C(O)C1=O

> <MMDid>
20509

> <Molecular_Formula>
C15H23N3O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.060446

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <Synonyms>
squalene
Squalene
Squalene

> <Source_Id>
SQUALENE
C00751
M_sql_r

> <Source>
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
squalene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

> <MMDid>
20510

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  2 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
delta-carotene

> <Source_Id>
CPD1F-115

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
delta-carotene

> <Canonical_Smiles>
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(=CCCC1(C)C)C)C)C)C)C

> <MMDid>
20511

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 31  1  0
  2 40  1  0
M  END
> <Synonyms>
alpha-carotene

> <Source_Id>
CPD1F-118

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
alpha-carotene

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C

> <MMDid>
20512

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  2 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
gamma-carotene

> <Source_Id>
CPD1F-126

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
gamma-carotene

> <Canonical_Smiles>
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)C)C)C

> <MMDid>
20513

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  2 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 32  2  3
M  END
> <Synonyms>
beta-carotene
beta-Carotene
beta-Carotene

> <Source_Id>
CPD1F-129
C02094
M_caro_c

> <Source>
BioCyc
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Unspecified_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
beta-carotene

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
20514

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  3
 40 41  1  0
 40 32  1  0
  2 42  1  0
M  END
> <Synonyms>
lutein

> <Source_Id>
CPD1F-119

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
lutein

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2C(=CC(O)CC2(C)C)C

> <MMDid>
20515

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12  5  1  0
  2 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 33  2  3
M  END
> <Synonyms>
zeaxanthin

> <Source_Id>
CPD1F-130

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
zeaxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CC(O)CC2(C)C

> <MMDid>
20516

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  5  1  0
 13  5  1  0
  2 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 34  2  3
M  END
> <Synonyms>
antheraxanthin

> <Source_Id>
CPD1F-131

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
antheraxanthin

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)C=CC=C(C)C=CC3=C(C)CC(O)CC3(C)C

> <MMDid>
20517

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 16 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
M  END
> <Synonyms>
presqualene diphosphate

> <Source_Id>
CPD-465

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
presqualene diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)CCC=C(C)CCC=C(C)C)C)C)C

> <MMDid>
20518

> <Molecular_Formula>
C30H52O7P2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.318829

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <Synonyms>
phytoene

> <Source_Id>
PHYTOENE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
phytoene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

> <MMDid>
20519

> <Molecular_Formula>
C40H64

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.5008

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Synonyms>
(2S, 3S)-3-methylaspartate
2s,3s-3-Methylaspartic Acid

> <Source_Id>
L-THREO-3-METHYL-ASPARTATE
DB04538

> <Source>
BioCyc
DrugBank

> <Origin>
Unspecified_Metabolite
Drug

> <PreferredName>
(2S, 3S)-3-methylaspartate

> <Canonical_Smiles>
CC(C(N)C(=O)O)C(=O)O

> <MMDid>
20520

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Synonyms>
mesaconate

> <Source_Id>
MESACONATE

> <Source>
BioCyc

> <Origin>
Unspecified_Metabolite

> <PreferredName>
mesaconate

> <Canonical_Smiles>
CC(=CC(=O)O)C(=O)O

> <MMDid>
20521

> <Molecular_Formula>
C5H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.02661

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.4440    8.8445    0.0000 C   0  0
   17.6562    7.3147    0.0000 O   0  0
   16.4440    9.6106    0.0000 O   0  0
   15.7757    8.4614    0.0000 C   0  0
   15.1072    8.8445    0.0000 C   0  0
   14.4385    8.4614    0.0000 C   0  0
   13.7699    8.8445    0.0000 C   0  0
   13.1013    9.2275    0.0000 C   0  0
   12.4326    9.6106    0.0000 C   0  0
   11.7642    9.2276    0.0000 C   0  0
   11.0955    9.6106    0.0000 C   0  0
   10.4269    9.2276    0.0000 C   0  0
    9.7583    9.6106    0.0000 C   0  0
    9.0896    9.2276    0.0000 C   0  0
    8.4210    9.6106    0.0000 C   0  0
    7.7524    9.2276    0.0000 C   0  0
    7.0839    9.6106    0.0000 C   0  0
    6.4152    9.2276    0.0000 C   0  0
    5.7466    9.6106    0.0000 C   0  0
    5.0780    9.2276    0.0000 C   0  0
    9.0896    8.4614    0.0000 C   0  0
   16.3707    5.7661    0.0000 C   0  0
   16.3584    5.0000    0.0000 O   0  0
   15.7088    6.1598    0.0000 C   0  0
   15.0340    5.7876    0.0000 C   0  0
   14.3717    6.1814    0.0000 C   0  0
   13.6970    5.8093    0.0000 C   0  0
   13.0223    5.4371    0.0000 C   0  0
   12.3475    5.0649    0.0000 C   0  0
   11.6852    5.4587    0.0000 C   0  0
   11.0105    5.0865    0.0000 C   0  0
   10.3482    5.4803    0.0000 C   0  0
    9.6735    5.1082    0.0000 C   0  0
    9.0111    5.5019    0.0000 C   0  0
    8.3364    5.1297    0.0000 C   0  0
    7.6741    5.5235    0.0000 C   0  0
    6.9994    5.1514    0.0000 C   0  0
    6.3370    5.5452    0.0000 C   0  0
    5.6623    5.1730    0.0000 C   0  0
    5.0000    5.5668    0.0000 C   0  0
    9.0235    6.2679    0.0000 C   0  0
   15.7757    7.6954    0.0000 O   0  0
   15.1086    7.3102    0.0000 C   0  0
   15.7212    6.9257    0.0000 O   0  0
   16.3945    7.3002    0.0000 C   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  3  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 34 41  1  0
  2 22  1  0
  4 42  1  0
 42 43  1  0
 24 44  1  0
 44 45  1  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  42  43
M  SBL   1  1  41
M  SMT   1 OCH3
M  SAL   2  2  44  45
M  SBL   2  1  43
M  SMT   2 OCH3
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA00000001

> <Synonyms>
LMFA00000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA00000001

> <Canonical_Smiles>
COC(CCC#CCCCCCC(C)CCCCC=C)C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC

> <MMDid>
20522

> <Molecular_Formula>
C40H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.491025

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   14.0520    6.6010    0.0000 C   0  0
   13.4680    6.2483    0.0000 C   0  0  2  0  0  0
   14.7930    6.1922    0.0000 O   0  0
   12.5510    6.7542    0.0000 N   0  0
   11.7588    6.2968    0.0000 C   0  0
   11.7588    5.5755    0.0000 O   0  0
   11.0078    6.7304    0.0000 C   0  0
   10.2568    6.2968    0.0000 C   0  0  2  0  0  0
    9.5059    6.7304    0.0000 C   0  0
    8.7549    6.2968    0.0000 C   0  0
    8.0039    6.7304    0.0000 C   0  0
    7.2530    6.2968    0.0000 C   0  0
    6.5020    6.7304    0.0000 C   0  0
    5.7510    6.2968    0.0000 C   0  0
    5.0000    6.7304    0.0000 C   0  0
   10.2568    5.5095    0.0000 O   0  0
   14.0737    5.6427    0.0000 C   0  0
   14.7163    5.8149    0.0000 O   0  0
   13.9014    5.0000    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  1
  2 17  1  1
 17 18  2  0
 17 19  1  0
M  STY  1   1 SUP
M  SAL   1  3  17  18  19
M  SBL   1  1  16
M  SMT   1 COOH
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA00000002

> <Synonyms>
LMFA00000002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA00000002

> <Canonical_Smiles>
CCCCCCC[C@H](O)CC(=O)N[C@@H](CO)C(=O)O

> <MMDid>
20523

> <Molecular_Formula>
C13H25NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.173274

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   20.8486    7.1645    0.0000 C   0  0
   20.2749    6.8180    0.0000 C   0  0  2  0  0  0
   21.5765    6.7629    0.0000 C   0  0
   22.2883    7.1925    0.0000 C   0  0
   23.0162    6.7910    0.0000 N   0  0
   19.3741    7.3150    0.0000 N   0  0
   18.5957    6.8656    0.0000 C   0  0
   18.5957    6.1569    0.0000 O   0  0
   17.8951    7.2701    0.0000 C   0  0
   17.1945    6.8656    0.0000 C   0  0
   16.4937    7.2701    0.0000 C   0  0
   15.7931    6.8656    0.0000 C   0  0
   15.0924    7.2701    0.0000 C   0  0
   14.3918    6.8656    0.0000 C   0  0
   13.6911    7.2701    0.0000 C   0  0
   12.9904    6.8656    0.0000 C   0  0
   12.2898    7.2701    0.0000 C   0  0
   11.5891    6.8656    0.0000 C   0  0
   10.8884    7.2701    0.0000 C   0  0
   10.1878    6.8656    0.0000 C   0  0
    9.4871    7.2701    0.0000 C   0  0
    8.7865    6.8656    0.0000 C   0  0
    8.0858    7.2701    0.0000 C   0  0
    7.3851    6.8656    0.0000 C   0  0
   17.1945    6.1997    0.0000 O   0  0
   16.5223    5.8116    0.0000 C   0  0
   16.5223    5.0000    0.0000 O   0  0
   15.8879    6.1778    0.0000 C   0  0
   15.1102    5.7288    0.0000 C   0  0
   14.3325    6.1778    0.0000 C   0  0
   13.5548    5.7288    0.0000 C   0  0
   12.7771    6.1778    0.0000 C   0  0
   11.9993    5.7288    0.0000 C   0  0
   11.2217    6.1778    0.0000 C   0  0
   10.4440    5.7288    0.0000 C   0  0
    9.6662    6.1778    0.0000 C   0  0
    8.8886    5.7288    0.0000 C   0  0
    8.1108    6.1778    0.0000 C   0  0
    7.3331    5.7288    0.0000 C   0  0
    6.5555    6.1778    0.0000 C   0  0
    5.7777    5.7288    0.0000 C   0  0
    5.0000    6.1778    0.0000 C   0  0
   20.8698    6.2230    0.0000 C   0  0
   21.5012    6.3922    0.0000 O   0  0
   20.7007    5.5917    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  2 43  1  1
 43 44  2  0
 43 45  1  0
M  STY  1   1 SUP
M  SAL   1  3  43  44  45
M  SBL   1  1  42
M  SMT   1 COOH
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA00000003

> <Synonyms>
LMFA00000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA00000003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)N[C@@H](CCCN)C(=O)O

> <MMDid>
20524

> <Molecular_Formula>
C38H74N2O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.559773

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   18.2876    7.5278    0.0000 C   0  0
   19.0633    7.9756    0.0000 N   0  0
   18.2876    6.6322    0.0000 O   0  0
   17.5063    7.9756    0.0000 C   0  0
   16.7247    7.5278    0.0000 C   0  0
   15.9430    7.9756    0.0000 C   0  0
   15.1615    7.5278    0.0000 C   0  0
   14.3798    7.9756    0.0000 C   0  0
   13.5981    7.5278    0.0000 C   0  0
   12.8166    7.9756    0.0000 C   0  0
   12.0349    7.5278    0.0000 C   0  0
   11.2532    7.5278    0.0000 C   0  0
   10.4716    7.9756    0.0000 C   0  0
    9.6899    7.5278    0.0000 C   0  0
    8.9082    7.5278    0.0000 C   0  0
    8.1266    7.9756    0.0000 C   0  0
    7.3450    7.5278    0.0000 C   0  0
    6.5634    7.5278    0.0000 C   0  0
    5.7817    7.9756    0.0000 C   0  0
    5.0000    7.5278    0.0000 C   0  0
   19.6931    8.7280    0.0000 O   0  0
   20.0534    8.1039    0.0000 C   0  0
   19.6931    7.4798    0.0000 C   0  0  2  0  0  0
   20.0534    6.8557    0.0000 C   0  0
   19.6931    6.2316    0.0000 C   0  0
   20.0534    5.6074    0.0000 C   0  0
   20.7066    8.1039    0.0000 O   0  0
   19.7027    5.0000    0.0000 O   0  0
   20.7485    5.4213    0.0000 N   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23  2  1  6
 22 27  1  0
 26 28  2  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA00000004

> <Synonyms>
LMFA00000004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA00000004

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O

> <MMDid>
20525

> <Molecular_Formula>
C23H38N2O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.283158

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    7.5246    7.4618    0.0000 C   0  0
    8.2657    7.0339    0.0000 C   0  0
    9.0067    7.4618    0.0000 C   0  0
    9.7478    7.0339    0.0000 C   0  0
   10.4888    7.4618    0.0000 C   0  0
   11.2298    7.0339    0.0000 C   0  0
   11.9709    7.4618    0.0000 C   0  0
   12.7119    7.0339    0.0000 C   0  0
   13.4530    7.4618    0.0000 C   0  0
   14.1940    7.0339    0.0000 C   0  0
   14.9351    7.4618    0.0000 C   0  0
   15.6761    7.0339    0.0000 C   0  0
   16.4171    7.4618    0.0000 C   0  0
   17.1582    7.0339    0.0000 C   0  0
   17.8993    7.4618    0.0000 C   0  0
   18.6403    7.0339    0.0000 C   0  0
   19.3813    7.4618    0.0000 N   0  0
   18.6403    6.3055    0.0000 O   0  0
   17.1582    6.2424    0.0000 O   0  0
   16.4295    5.8216    0.0000 C   0  0
   15.6634    6.2638    0.0000 C   0  0
   14.8973    5.8216    0.0000 C   0  0
   14.1313    6.2638    0.0000 C   0  0
   13.3653    5.8216    0.0000 C   0  0
   12.5992    6.2638    0.0000 C   0  0
   11.8332    5.8216    0.0000 C   0  0
   11.0672    6.2638    0.0000 C   0  0
   10.3011    5.8216    0.0000 C   0  0
    9.5351    6.2638    0.0000 C   0  0
    8.7691    5.8216    0.0000 C   0  0
    8.0030    6.2638    0.0000 C   0  0
    7.2370    5.8216    0.0000 C   0  0
    6.4709    6.2638    0.0000 C   0  0
    5.7050    5.8216    0.0000 C   0  0
    8.2657    6.3679    0.0000 C   0  0
   19.9901    8.1311    0.0000 O   0  0
   20.3324    7.5382    0.0000 C   0  0
   19.9901    6.9454    0.0000 C   0  0  2  0  0  0
   20.3324    6.3526    0.0000 C   0  0
   19.9901    5.7597    0.0000 O   0  0
   20.9529    7.5382    0.0000 O   0  0
   16.4295    5.0000    0.0000 O   0  0
    5.0000    6.2385    0.0000 C   0  0
    5.7050    5.0848    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  2 35  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 37 41  1  0
 38 17  1  6
 20 42  2  0
 34 43  1  0
 34 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA00000005

> <Synonyms>
LMFA00000005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA00000005

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)N[C@@H](CO)C(=O)O

> <MMDid>
20526

> <Molecular_Formula>
C37H71NO6

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.528139

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   13.7885    7.8760    0.0000 N   0  0
   13.1424    7.5029    0.0000 C   0  0
   13.1424    6.9146    0.0000 O   0  0
   12.5609    7.8387    0.0000 C   0  0
   11.9794    7.5029    0.0000 C   0  0
   11.3976    7.8387    0.0000 C   0  0
   10.8161    7.5029    0.0000 C   0  0
   10.2344    7.8387    0.0000 C   0  0
    9.6529    7.5029    0.0000 C   0  0
    9.0713    7.8387    0.0000 C   0  0
    8.4896    7.5029    0.0000 C   0  0
    7.9080    7.8387    0.0000 C   0  0
    7.3264    7.5029    0.0000 C   0  0
    6.7447    7.8387    0.0000 C   0  0
    6.1631    7.5029    0.0000 C   0  0
    5.5815    7.8387    0.0000 C   0  0
    5.0000    7.5029    0.0000 C   0  0
   11.9794    6.9501    0.0000 O   0  0
    5.5815    8.3950    0.0000 C   0  0
   14.3491    7.5523    0.0000 C   0  0  2  0  0  0
   14.9097    7.8760    0.0000 C   0  0
   15.4702    7.5523    0.0000 O   0  0
   16.0308    7.8760    0.0000 C   0  0
   16.5914    7.5523    0.0000 C   0  0
   17.1520    7.8760    0.0000 O   0  0
   17.7126    7.5523    0.0000 C   0  0
   18.2731    7.8760    0.0000 C   0  0
   18.8337    7.5523    0.0000 C   0  0
   19.3943    7.8760    0.0000 C   0  0
   14.9097    8.4768    0.0000 O   0  0
   17.7126    6.9702    0.0000 O   0  0
   18.2731    8.4353    0.0000 O   0  0
   19.9548    7.5523    0.0000 C   0  0
   20.5154    7.8760    0.0000 C   0  0
   21.0760    7.5523    0.0000 C   0  0
   21.6365    7.8760    0.0000 C   0  0
   22.1971    7.5523    0.0000 C   0  0
   22.7577    7.8760    0.0000 C   0  0
   23.3183    7.5523    0.0000 C   0  0
   23.8789    7.8760    0.0000 C   0  0
   24.4394    7.5523    0.0000 C   0  0
   25.0000    7.8760    0.0000 C   0  0
   24.4394    6.9499    0.0000 C   0  0
   14.0544    7.0418    0.0000 C   0  0
   14.3491    6.5314    0.0000 C   0  0
   14.0544    6.0209    0.0000 C   0  0
   14.3491    5.5105    0.0000 C   0  0
   14.0544    5.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  1  0
 16 19  1  0
 20  1  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 30  2  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 20 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA00000006

> <Synonyms>
LMFA00000006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA00000006

> <Canonical_Smiles>
CC(C)CCCCCCCCCCC(O)CC(=O)N[C@@H](CCCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C

> <MMDid>
20527

> <Molecular_Formula>
C39H76N2O7

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.565253

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2375    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2375    0.0000 C   0  0
   10.0015    6.6501    0.0000 C   0  0
   10.7160    6.2375    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1450    6.2375    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5740    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2870    5.4125    0.0000 C   0  0
   14.2884    6.6500    0.0000 C   0  0
   10.0015    5.0001    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0001    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   15.0029    6.2375    0.0000 C   0  0
   15.7173    6.6500    0.0000 C   0  0
   16.4318    6.2375    0.0000 C   0  0
   17.1462    6.6500    0.0000 C   0  0
   17.8606    6.2375    0.0000 C   0  0
   18.5751    6.6500    0.0000 C   0  0
   18.5751    7.4750    0.0000 O   0  0
   19.2895    6.2375    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 21  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01010031

> <Synonyms>
LMFA01010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01010031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20528

> <Molecular_Formula>
C31H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.47498

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0016    6.6501    0.0000 C   0  0
   10.7160    6.2376    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1451    6.2376    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5740    6.2376    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2870    5.4125    0.0000 C   0  0
   14.2885    6.6500    0.0000 C   0  0
   10.0015    5.0001    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0001    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8592    5.0001    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0001    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.0029    6.2376    0.0000 C   0  0
   15.7174    6.6500    0.0000 C   0  0
   16.4318    6.2376    0.0000 C   0  0
   17.1463    6.6500    0.0000 C   0  0
   17.8607    6.2376    0.0000 C   0  0
   18.5752    6.6500    0.0000 C   0  0
   18.5752    7.4750    0.0000 O   0  0
   19.2896    6.2376    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 21  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 35 36  2  0
 35 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01010035

> <Synonyms>
LMFA01010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01010035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20529

> <Molecular_Formula>
C35H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.53758

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0016    6.6501    0.0000 C   0  0
   10.7160    6.2376    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1451    6.2376    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5740    6.2376    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2870    5.4125    0.0000 C   0  0
   14.2885    6.6500    0.0000 C   0  0
   10.0015    5.0001    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0001    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0001    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0001    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.0001    0.0000 C   0  0
   15.0029    6.2376    0.0000 C   0  0
   15.7174    6.6500    0.0000 C   0  0
   16.4318    6.2376    0.0000 C   0  0
   17.1463    6.6500    0.0000 C   0  0
   17.8607    6.2376    0.0000 C   0  0
   18.5752    6.6500    0.0000 C   0  0
   18.5752    7.4750    0.0000 O   0  0
   19.2896    6.2376    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 29 30  1  0
 31 21  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 36 37  2  0
 36 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01010036

> <Synonyms>
LMFA01010036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01010036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20530

> <Molecular_Formula>
C36H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.55323

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0016    6.6501    0.0000 C   0  0
   10.7161    6.2376    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1451    6.2376    0.0000 C   0  0
   12.8596    6.6501    0.0000 C   0  0
   13.5740    6.2376    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2870    5.4125    0.0000 C   0  0
   14.2885    6.6500    0.0000 C   0  0
   10.0015    5.0001    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4304    5.0001    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0001    0.0000 C   0  0
   13.5738    5.4125    0.0000 C   0  0
   14.2882    5.0001    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.0001    0.0000 C   0  0
   15.0030    6.2376    0.0000 C   0  0
   15.7174    6.6500    0.0000 C   0  0
   16.4319    6.2376    0.0000 C   0  0
   17.1463    6.6500    0.0000 C   0  0
   17.8608    6.2376    0.0000 C   0  0
   18.5752    6.6500    0.0000 C   0  0
   18.5752    7.4750    0.0000 O   0  0
   19.2896    6.2376    0.0000 O   0  0
   16.4315    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 29 30  1  0
 31 21  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 36 37  2  0
 36 38  1  0
 39 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01010037

> <Synonyms>
LMFA01010037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01010037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20531

> <Molecular_Formula>
C37H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.56888

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0015    6.6501    0.0000 C   0  0
   10.7160    6.2376    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1450    6.2376    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5740    6.2376    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2870    5.4125    0.0000 C   0  0
   14.2885    6.6501    0.0000 C   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4304    5.0001    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0001    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2881    5.0001    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7170    5.0001    0.0000 C   0  0
   15.0029    6.2376    0.0000 C   0  0
   15.7174    6.6501    0.0000 C   0  0
   16.4318    6.2376    0.0000 C   0  0
   17.1463    6.6501    0.0000 C   0  0
   17.8607    6.2376    0.0000 C   0  0
   18.5751    6.6501    0.0000 C   0  0
   18.5751    7.4750    0.0000 O   0  0
   19.2896    6.2376    0.0000 O   0  0
   16.4314    5.4125    0.0000 C   0  0
   17.1459    5.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 29 30  1  0
 31 21  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 36 37  2  0
 36 38  1  0
 39 30  1  0
 40 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01010038

> <Synonyms>
LMFA01010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01010038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20532

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    5.0000    7.4750    0.0000 C   0  0
    5.0000    6.6499    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    6.6499    0.0000 C   0  0
    6.4290    7.4750    0.0000 C   0  0
    5.7145    7.8875    0.0000 C   0  0
    7.1435    7.8875    0.0000 C   0  0
    7.8580    7.4750    0.0000 C   0  0
    8.5725    7.8875    0.0000 C   0  0
    9.2870    7.4750    0.0000 C   0  0
   10.0015    7.8875    0.0000 C   0  0
   10.7160    7.4750    0.0000 C   0  0
   11.4305    7.8875    0.0000 C   0  0
   12.1450    7.4750    0.0000 C   0  0
   12.8595    7.8875    0.0000 C   0  0
   13.5740    7.4750    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8580    6.6499    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    9.2870    6.6499    0.0000 C   0  0
   14.2885    7.8875    0.0000 C   0  0
   10.0014    6.2375    0.0000 C   0  0
   10.7159    6.6499    0.0000 C   0  0
   11.4303    6.2375    0.0000 C   0  0
   12.1448    6.6499    0.0000 C   0  0
   12.8593    6.2375    0.0000 C   0  0
   13.5737    6.6499    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    6.6499    0.0000 C   0  0
   15.7170    6.2375    0.0000 C   0  0
   15.0029    7.4750    0.0000 C   0  0
   15.7174    7.8875    0.0000 C   0  0
   16.4318    7.4750    0.0000 C   0  0
   17.1463    7.8875    0.0000 C   0  0
   17.8607    7.4750    0.0000 C   0  0
   18.5751    7.8875    0.0000 C   0  0
   18.5751    8.7124    0.0000 O   0  0
   19.2896    7.4750    0.0000 O   0  0
   16.4314    6.6499    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8603    6.6499    0.0000 C   0  0
   18.5748    6.2375    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 29 30  1  0
 31 21  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 36 37  2  0
 36 38  1  0
 39 30  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 42 43  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01010039

> <Synonyms>
LMFA01010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01010039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20533

> <Molecular_Formula>
C46H92O2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.70973

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2869    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7159    5.8249    0.0000 O   0  0
   10.0014    7.0624    0.0000 O   0  0
    6.4290    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  3 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020002

> <Synonyms>
LMFA01020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020002

> <Canonical_Smiles>
CCC(C)CCCCC(=O)O

> <MMDid>
20534

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 O   0  0
   10.0014    6.2375    0.0000 O   0  0
    5.7145    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  2 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020003

> <Synonyms>
LMFA01020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020003

> <Canonical_Smiles>
CC(C)CCCCCC(=O)O

> <MMDid>
20535

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 O   0  0
   12.1448    7.0624    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  1 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020004

> <Synonyms>
LMFA01020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020004

> <Canonical_Smiles>
CC(C)CCCCCCCCC(=O)O

> <MMDid>
20536

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  1 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020005

> <Synonyms>
LMFA01020005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020005

> <Canonical_Smiles>
CCC(C)CCCCCCCCC(=O)O

> <MMDid>
20537

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 O   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020006

> <Synonyms>
LMFA01020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020006

> <Canonical_Smiles>
CC(C)CCCCCCCCCC(=O)O

> <MMDid>
20538

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    7.1433    5.8249    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2883    5.8249    0.0000 O   0  0
   13.5737    7.0624    0.0000 O   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 14 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020007

> <Synonyms>
LMFA01020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020007

> <Canonical_Smiles>
CC(C)CCCCCCCCCCC(=O)O

> <MMDid>
20539

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.8577    5.8249    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 O   0  0
   14.2882    7.0624    0.0000 O   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020008

> <Synonyms>
LMFA01020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020008

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCC(=O)O

> <MMDid>
20540

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.8577    5.0000    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2883    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 O   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 15 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020009

> <Synonyms>
LMFA01020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020009

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)O

> <MMDid>
20541

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    8.5721    5.8249    0.0000 C   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2866    6.2374    0.0000 C   0  0
   10.7156    6.2374    0.0000 C   0  0
   11.4300    5.8249    0.0000 C   0  0
   12.1446    6.2374    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5736    6.2374    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0025    6.2374    0.0000 C   0  0
   15.7171    5.8249    0.0000 O   0  0
   15.0025    7.0624    0.0000 O   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020010

> <Synonyms>
LMFA01020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020010

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCC(=O)O

> <MMDid>
20542

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    9.2865    5.8249    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   10.0010    6.2374    0.0000 C   0  0
   11.4300    6.2374    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2880    6.2374    0.0000 C   0  0
   15.0025    5.8249    0.0000 C   0  0
   15.7170    6.2374    0.0000 C   0  0
   16.4315    5.8249    0.0000 O   0  0
   15.7170    7.0624    0.0000 O   0  0
    8.5721    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1431    6.2374    0.0000 C   0  0
    6.4288    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020011

> <Synonyms>
LMFA01020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020011

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCC(=O)O

> <MMDid>
20543

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    9.2865    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4317    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5721    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1432    5.4125    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020012

> <Synonyms>
LMFA01020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020012

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCC(=O)O

> <MMDid>
20544

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.0010    5.8249    0.0000 C   0  0
   11.4300    5.8249    0.0000 C   0  0
   10.7155    6.2375    0.0000 C   0  0
   12.1445    6.2375    0.0000 C   0  0
   12.8590    5.8249    0.0000 C   0  0
   13.5736    6.2375    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0025    6.2375    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    6.2375    0.0000 C   0  0
   17.1461    5.8249    0.0000 O   0  0
   16.4316    7.0624    0.0000 O   0  0
    9.2865    6.2374    0.0000 C   0  0
    8.5721    5.8249    0.0000 C   0  0
    7.8576    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   10.0010    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020013

> <Synonyms>
LMFA01020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020013

> <Canonical_Smiles>
CCCCCCCC(C)CCCCCCCCC(=O)O

> <MMDid>
20545

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.0010    5.8249    0.0000 C   0  0
   11.4300    5.8249    0.0000 C   0  0
   10.7154    6.2374    0.0000 C   0  0
   12.1445    6.2374    0.0000 C   0  0
   12.8590    5.8249    0.0000 C   0  0
   13.5735    6.2374    0.0000 C   0  0
   14.2880    5.8249    0.0000 C   0  0
   15.0025    6.2374    0.0000 C   0  0
   15.7170    5.8249    0.0000 C   0  0
   16.4315    6.2374    0.0000 C   0  0
   17.1460    5.8249    0.0000 O   0  0
   16.4315    7.0624    0.0000 O   0  0
    9.2865    6.2374    0.0000 C   0  0
    8.5720    5.8249    0.0000 C   0  0
    7.8576    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020014

> <Synonyms>
LMFA01020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020014

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
20546

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7153    5.8249    0.0000 C   0  0
   12.1444    5.8249    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   12.8589    6.2374    0.0000 C   0  0
   13.5734    5.8249    0.0000 C   0  0
   14.2879    6.2374    0.0000 C   0  0
   15.0024    5.8249    0.0000 C   0  0
   15.7170    6.2374    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2374    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0624    0.0000 O   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2864    5.8249    0.0000 C   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020016

> <Synonyms>
LMFA01020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020016

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
20547

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   11.4298    5.8249    0.0000 C   0  0
   12.8588    5.8249    0.0000 C   0  0
   12.1443    6.2374    0.0000 C   0  0
   13.5733    6.2374    0.0000 C   0  0
   14.2879    5.8249    0.0000 C   0  0
   15.0024    6.2374    0.0000 C   0  0
   15.7169    5.8249    0.0000 C   0  0
   16.4314    6.2374    0.0000 C   0  0
   17.1459    5.8249    0.0000 C   0  0
   17.8604    6.2374    0.0000 C   0  0
   18.5750    5.8249    0.0000 O   0  0
   17.8604    7.0624    0.0000 O   0  0
   10.7153    6.2374    0.0000 C   0  0
   10.0009    5.8249    0.0000 C   0  0
    9.2864    6.2374    0.0000 C   0  0
    8.5720    5.8249    0.0000 C   0  0
    7.8576    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020017

> <Synonyms>
LMFA01020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020017

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20548

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.1443    5.8249    0.0000 C   0  0
   13.5733    5.8249    0.0000 C   0  0
   12.8588    6.2374    0.0000 C   0  0
   14.2878    6.2374    0.0000 C   0  0
   15.0023    5.8249    0.0000 C   0  0
   15.7168    6.2374    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2374    0.0000 C   0  0
   17.8604    5.8249    0.0000 C   0  0
   18.5749    6.2374    0.0000 C   0  0
   19.2894    5.8249    0.0000 O   0  0
   18.5749    7.0624    0.0000 O   0  0
   11.4298    6.2374    0.0000 C   0  0
   10.7153    5.8249    0.0000 C   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2864    5.8249    0.0000 C   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020018

> <Synonyms>
LMFA01020018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020018

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20549

> <Molecular_Formula>
C21H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.31848

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    7.0624    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    6.4290    7.0624    0.0000 C   0  0
    5.7145    7.4749    0.0000 C   0  0
    7.1434    7.4749    0.0000 C   0  0
    7.8579    7.0624    0.0000 C   0  0
    8.5724    7.4749    0.0000 C   0  0
    9.2869    7.0624    0.0000 C   0  0
   10.0014    7.4749    0.0000 C   0  0
   10.7159    7.0624    0.0000 C   0  0
   11.4303    7.4749    0.0000 C   0  0
   12.1449    7.0624    0.0000 C   0  0
   12.8593    7.4749    0.0000 C   0  0
   13.5738    7.0624    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   14.2883    7.4749    0.0000 C   0  0
   15.0027    7.0624    0.0000 O   0  0
   14.2883    8.2998    0.0000 O   0  0
    8.5724    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 19 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020019

> <Synonyms>
LMFA01020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020019

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20550

> <Molecular_Formula>
C22H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.33413

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    7.0624    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    6.4290    7.0624    0.0000 C   0  0
    5.7145    7.4749    0.0000 C   0  0
    7.1434    7.4749    0.0000 C   0  0
    7.8579    7.0624    0.0000 C   0  0
    8.5724    7.4749    0.0000 C   0  0
    9.2869    7.0624    0.0000 C   0  0
   10.0014    7.4749    0.0000 C   0  0
   10.7159    7.0624    0.0000 C   0  0
   11.4303    7.4749    0.0000 C   0  0
   12.1449    7.0624    0.0000 C   0  0
   12.8593    7.4749    0.0000 C   0  0
   13.5738    7.0624    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   14.2883    7.4749    0.0000 C   0  0
   15.0027    7.0624    0.0000 O   0  0
   14.2883    8.2998    0.0000 O   0  0
    8.5724    5.0000    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 19 24  1  0
 20 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020020

> <Synonyms>
LMFA01020020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020020

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20551

> <Molecular_Formula>
C23H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.34978

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.0000    7.0624    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8248    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    6.4290    7.0624    0.0000 C   0  0
    5.7145    7.4749    0.0000 C   0  0
    7.1435    7.4749    0.0000 C   0  0
    7.8579    7.0624    0.0000 C   0  0
    8.5725    7.4749    0.0000 C   0  0
    9.2869    7.0624    0.0000 C   0  0
   10.0014    7.4749    0.0000 C   0  0
   10.7159    7.0624    0.0000 C   0  0
   11.4304    7.4749    0.0000 C   0  0
   12.1449    7.0624    0.0000 C   0  0
   12.8594    7.4749    0.0000 C   0  0
   13.5738    7.0624    0.0000 C   0  0
    7.1435    5.8248    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8248    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   14.2883    7.4749    0.0000 C   0  0
   15.0027    7.0624    0.0000 O   0  0
   14.2883    8.2998    0.0000 O   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020021

> <Synonyms>
LMFA01020021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020021

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20552

> <Molecular_Formula>
C24H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.36543

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.0000    6.2595    0.0000 C   0  0
    5.0000    5.4198    0.0000 C   0  0
    5.7271    5.0000    0.0000 C   0  0
    6.4543    5.4198    0.0000 C   0  0
    6.4543    6.2595    0.0000 C   0  0
    5.7271    6.6793    0.0000 C   0  0
    7.1814    6.6793    0.0000 C   0  0
    7.9086    6.2595    0.0000 C   0  0
    8.6358    6.6793    0.0000 C   0  0
    9.3629    6.2595    0.0000 C   0  0
   10.0901    6.6793    0.0000 C   0  0
   10.8172    6.2595    0.0000 C   0  0
   11.5443    6.6793    0.0000 C   0  0
   12.2715    6.2595    0.0000 C   0  0
   12.9987    6.6793    0.0000 C   0  0
   13.7258    6.2595    0.0000 C   0  0
    7.1814    5.0000    0.0000 C   0  0
    7.9086    5.4198    0.0000 C   0  0
    8.6358    5.0000    0.0000 C   0  0
    9.3629    5.4198    0.0000 C   0  0
   14.4529    6.6792    0.0000 C   0  0
   15.1800    6.2595    0.0000 O   0  0
   14.4529    7.5188    0.0000 O   0  0
   10.0900    5.0001    0.0000 C   0  0
   10.8170    5.4198    0.0000 C   0  0
   12.9987    7.5188    0.0000 C   0  0
    5.7271    7.5188    0.0000 C   0  0
    7.9086    5.8648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 15 26  1  0
  6 27  1  0
 18 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020022

> <Synonyms>
LMFA01020022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020022

> <Canonical_Smiles>
CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(=O)O

> <MMDid>
20553

> <Molecular_Formula>
C26H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.39673

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.0000    6.2580    0.0000 C   0  0
    5.0000    5.4194    0.0000 C   0  0
    5.7262    5.0001    0.0000 C   0  0
    6.4525    5.4194    0.0000 C   0  0
    6.4525    6.2580    0.0000 C   0  0
    5.7262    6.6773    0.0000 C   0  0
    7.1787    6.6773    0.0000 C   0  0
    7.9050    6.2580    0.0000 C   0  0
    8.6312    6.6773    0.0000 C   0  0
    9.3575    6.2580    0.0000 C   0  0
   10.0838    6.6773    0.0000 C   0  0
   10.8100    6.2580    0.0000 C   0  0
   11.5362    6.6773    0.0000 C   0  0
   12.2625    6.2580    0.0000 C   0  0
   12.9887    6.6773    0.0000 C   0  0
   13.7149    6.2580    0.0000 C   0  0
    7.1787    5.0001    0.0000 C   0  0
    7.9050    5.4194    0.0000 C   0  0
    8.6312    5.0001    0.0000 C   0  0
    9.3575    5.4194    0.0000 C   0  0
   14.4412    6.6772    0.0000 C   0  0
   15.1673    6.2580    0.0000 O   0  0
   14.4412    7.5157    0.0000 O   0  0
   10.0837    5.0001    0.0000 C   0  0
   10.8098    5.4193    0.0000 C   0  0
   11.5359    5.0000    0.0000 C   0  0
   10.8098    5.9049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020023

> <Synonyms>
LMFA01020023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020023

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20554

> <Molecular_Formula>
C25H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.38108

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.0000    7.0625    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    6.4290    7.0625    0.0000 C   0  0
    5.7145    7.4750    0.0000 C   0  0
    7.1435    7.4750    0.0000 C   0  0
    7.8580    7.0625    0.0000 C   0  0
    8.5725    7.4750    0.0000 C   0  0
    9.2870    7.0625    0.0000 C   0  0
   10.0015    7.4750    0.0000 C   0  0
   10.7160    7.0625    0.0000 C   0  0
   11.4304    7.4750    0.0000 C   0  0
   12.1450    7.0625    0.0000 C   0  0
   12.8595    7.4750    0.0000 C   0  0
   13.5739    7.0625    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 C   0  0
    9.2870    6.2374    0.0000 C   0  0
   14.2884    7.4750    0.0000 C   0  0
   15.0028    7.0625    0.0000 O   0  0
   14.2884    8.2999    0.0000 O   0  0
   10.0014    5.8250    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   11.4300    5.0000    0.0000 C   0  0
   12.1446    6.2372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020024

> <Synonyms>
LMFA01020024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020024

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20555

> <Molecular_Formula>
C26H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.39673

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.0000    7.0625    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    6.4290    7.0625    0.0000 C   0  0
    5.7145    7.4750    0.0000 C   0  0
    7.1435    7.4750    0.0000 C   0  0
    7.8580    7.0625    0.0000 C   0  0
    8.5725    7.4750    0.0000 C   0  0
    9.2870    7.0625    0.0000 C   0  0
   10.0015    7.4750    0.0000 C   0  0
   10.7160    7.0625    0.0000 C   0  0
   11.4305    7.4750    0.0000 C   0  0
   12.1450    7.0625    0.0000 C   0  0
   12.8595    7.4750    0.0000 C   0  0
   13.5740    7.0625    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 C   0  0
    9.2870    6.2374    0.0000 C   0  0
   14.2885    7.4750    0.0000 C   0  0
   15.0029    7.0625    0.0000 O   0  0
   14.2885    8.3000    0.0000 O   0  0
   10.0015    5.8250    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   12.1446    6.2373    0.0000 C   0  0
   12.8589    5.8246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020025

> <Synonyms>
LMFA01020025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020025

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20556

> <Molecular_Formula>
C27H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.41238

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    7.0628    0.0000 C   0  0
    5.0000    6.2377    0.0000 C   0  0
    5.7145    5.8252    0.0000 C   0  0
    6.4290    6.2377    0.0000 C   0  0
    6.4290    7.0628    0.0000 C   0  0
    5.7145    7.4753    0.0000 C   0  0
    7.1435    7.4753    0.0000 C   0  0
    7.8580    7.0628    0.0000 C   0  0
    8.5725    7.4753    0.0000 C   0  0
    9.2870    7.0628    0.0000 C   0  0
   10.0015    7.4753    0.0000 C   0  0
   10.7160    7.0628    0.0000 C   0  0
   11.4305    7.4753    0.0000 C   0  0
   12.1450    7.0628    0.0000 C   0  0
   12.8595    7.4753    0.0000 C   0  0
   13.5740    7.0628    0.0000 C   0  0
    7.1435    5.8252    0.0000 C   0  0
    7.8580    6.2377    0.0000 C   0  0
    8.5725    5.8252    0.0000 C   0  0
    9.2870    6.2377    0.0000 C   0  0
   14.2885    7.4753    0.0000 C   0  0
   15.0029    7.0628    0.0000 O   0  0
   14.2885    8.3003    0.0000 O   0  0
   10.0015    5.8253    0.0000 C   0  0
   10.7158    6.2377    0.0000 C   0  0
   11.4302    5.8252    0.0000 C   0  0
   12.1446    6.2376    0.0000 C   0  0
   12.8589    5.8249    0.0000 C   0  0
   13.5734    6.2371    0.0000 C   0  0
   12.8586    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020026

> <Synonyms>
LMFA01020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020026

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20557

> <Molecular_Formula>
C28H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.42803

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    5.0000    6.2899    0.0000 C   0  0
    5.0000    5.4305    0.0000 C   0  0
    5.7442    5.0008    0.0000 C   0  0
    6.4885    5.4305    0.0000 C   0  0
    6.4885    6.2899    0.0000 C   0  0
    5.7442    6.7196    0.0000 C   0  0
    7.2328    6.7196    0.0000 C   0  0
    7.9770    6.2899    0.0000 C   0  0
    8.7213    6.7196    0.0000 C   0  0
    9.4655    6.2899    0.0000 C   0  0
   10.2098    6.7196    0.0000 C   0  0
   10.9541    6.2899    0.0000 C   0  0
   11.6983    6.7196    0.0000 C   0  0
   12.4426    6.2899    0.0000 C   0  0
   13.1869    6.7196    0.0000 C   0  0
   13.9311    6.2899    0.0000 C   0  0
    7.2328    5.0008    0.0000 C   0  0
    7.9770    5.4305    0.0000 C   0  0
    8.7213    5.0008    0.0000 C   0  0
    9.4655    5.4305    0.0000 C   0  0
   14.6753    6.7195    0.0000 C   0  0
   15.4195    6.2899    0.0000 O   0  0
   14.6753    7.5789    0.0000 O   0  0
   10.2098    5.0008    0.0000 C   0  0
   10.9539    5.4304    0.0000 C   0  0
   11.6980    5.0007    0.0000 C   0  0
   12.4422    5.4303    0.0000 C   0  0
   13.1862    5.0004    0.0000 C   0  0
   13.9305    5.4298    0.0000 C   0  0
   14.6745    5.0000    0.0000 C   0  0
   13.9311    5.7960    0.0000 C   0  0
   12.4426    5.7766    0.0000 C   0  0
   10.9541    5.8185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 31  1  0
 14 32  1  0
 12 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020027

> <Synonyms>
LMFA01020027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(=O)O

> <MMDid>
20558

> <Molecular_Formula>
C31H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.47498

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    5.0000    7.0632    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
    5.7145    5.8256    0.0000 C   0  0
    6.4290    6.2382    0.0000 C   0  0
    6.4290    7.0632    0.0000 C   0  0
    5.7145    7.4757    0.0000 C   0  0
    7.1435    7.4757    0.0000 C   0  0
    7.8580    7.0632    0.0000 C   0  0
    8.5726    7.4757    0.0000 C   0  0
    9.2871    7.0632    0.0000 C   0  0
   10.0016    7.4757    0.0000 C   0  0
   10.7161    7.0632    0.0000 C   0  0
   11.4306    7.4757    0.0000 C   0  0
   12.1451    7.0632    0.0000 C   0  0
   12.8596    7.4757    0.0000 C   0  0
   13.5741    7.0632    0.0000 C   0  0
    7.1435    5.8256    0.0000 C   0  0
    7.8580    6.2382    0.0000 C   0  0
    8.5726    5.8256    0.0000 C   0  0
    9.2871    6.2382    0.0000 C   0  0
   14.2886    7.4757    0.0000 C   0  0
   15.0030    7.0632    0.0000 O   0  0
   14.2886    8.3007    0.0000 O   0  0
   10.0015    5.8257    0.0000 C   0  0
   10.7159    6.2382    0.0000 C   0  0
   11.4303    5.8256    0.0000 C   0  0
   12.1447    6.2380    0.0000 C   0  0
   12.8590    5.8253    0.0000 C   0  0
   13.5735    6.2376    0.0000 C   0  0
   14.2878    5.8249    0.0000 C   0  0
   15.0023    6.2372    0.0000 C   0  0
   15.7165    5.8243    0.0000 C   0  0
   14.2875    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020028

> <Synonyms>
LMFA01020028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020028

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20559

> <Molecular_Formula>
C31H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.47498

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    6.5394    5.5833    0.0000 C   0  0
    7.2539    5.9959    0.0000 C   0  0
    7.9684    5.5833    0.0000 O   0  0
    7.2539    6.8208    0.0000 O   0  0
    5.7144    5.5833    0.0000 C   0  0
    5.0000    5.9958    0.0000 C   0  0
    7.1228    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  5  6  1  0
  1  7  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020029

> <Synonyms>
LMFA01020029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020029

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O

> <MMDid>
20560

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    6.5394    5.4125    0.0000 C   0  0
    7.2539    5.0000    0.0000 C   0  0
    7.9684    5.4125    0.0000 C   0  0
    8.6829    5.0000    0.0000 O   0  0
    7.9684    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  2  0
  6  7  1  0
  6  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020031

> <Synonyms>
LMFA01020031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020031

> <Canonical_Smiles>
CC(=CCC(=O)O)C

> <MMDid>
20561

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.0000    6.2844    0.0000 C   0  0
    5.0000    5.4281    0.0000 C   0  0
    5.7415    5.0000    0.0000 C   0  0
    6.4831    5.4281    0.0000 C   0  0
    6.4831    6.2844    0.0000 C   0  0
    5.7415    6.7125    0.0000 C   0  0
    7.2246    6.7125    0.0000 C   0  0
    7.9662    6.2844    0.0000 C   0  0
    8.7077    6.7125    0.0000 C   0  0
    9.4493    6.2844    0.0000 C   0  0
   10.1909    6.7125    0.0000 C   0  0
   10.9324    6.2844    0.0000 C   0  0
   11.6739    6.7125    0.0000 C   0  0
   12.4155    6.2844    0.0000 C   0  0
   13.1570    6.7125    0.0000 C   0  0
   13.8985    6.2844    0.0000 C   0  0
    7.2246    5.0000    0.0000 C   0  0
    7.9662    5.4281    0.0000 C   0  0
    8.7077    5.0000    0.0000 C   0  0
    9.4493    5.4281    0.0000 C   0  0
   14.6401    6.7125    0.0000 C   0  0
   15.3815    6.2844    0.0000 O   0  0
   14.6401    7.5687    0.0000 O   0  0
   10.1908    5.0001    0.0000 C   0  0
   10.9323    5.4281    0.0000 C   0  0
   10.9324    5.7041    0.0000 C   0  0
   12.4155    5.7496    0.0000 C   0  0
   13.8985    5.7056    0.0000 C   0  0
   11.6737    5.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 24 20  1  0
 25 24  1  0
 12 26  1  0
 14 27  1  0
 16 28  1  0
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020032

> <Synonyms>
LMFA01020032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(C)CC(C)\C=C(/C)\C(=O)O

> <MMDid>
20562

> <Molecular_Formula>
C27H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.39673

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   11.4301    5.8249    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   12.1446    6.2374    0.0000 C   0  0
   13.5736    6.2374    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    5.8249    0.0000 C   0  0
   17.8607    6.2374    0.0000 C   0  0
   18.5752    5.8249    0.0000 O   0  0
   17.8607    7.0624    0.0000 O   0  0
   10.7157    6.2374    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   17.1462    5.0000    0.0000 C   0  0
   14.2881    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
  9 22  1  0
  5 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020033

> <Synonyms>
LMFA01020033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020033

> <Canonical_Smiles>
CCCCCCCCCCCCCC(C)CCCC(C)C(=O)O

> <MMDid>
20563

> <Molecular_Formula>
C21H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.31848

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4304    5.8249    0.0000 C   0  0
   12.1449    6.2374    0.0000 C   0  0
   12.8594    5.8249    0.0000 O   0  0
   12.1449    7.0624    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4304    5.0000    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  9 14  1  0
  5 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020034

> <Synonyms>
LMFA01020034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020034

> <Canonical_Smiles>
CCCCCC(C)CCCC(C)C(=O)O

> <MMDid>
20564

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1449    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  9 14  1  0
  5 15  1  0
 13 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020035

> <Synonyms>
LMFA01020035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020035

> <Canonical_Smiles>
CCCCCCC(C)CCCC(C)C(=O)O

> <MMDid>
20565

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1449    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  7 15  1  0
  2 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020036

> <Synonyms>
LMFA01020036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020036

> <Canonical_Smiles>
CCCCC(C)CCCC(C)CCC(=O)O

> <MMDid>
20566

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.1432    5.8249    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 C   0  0
   13.5738    6.2374    0.0000 C   0  0
   14.2883    5.8249    0.0000 O   0  0
   13.5738    7.0624    0.0000 O   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  7 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020037

> <Synonyms>
LMFA01020037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020037

> <Canonical_Smiles>
CC(C)CCCCCCCC(C)CCC(=O)O

> <MMDid>
20567

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.8577    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
   10.0012    6.2375    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8592    6.2375    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 O   0  0
   14.2882    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
  5 17  1  0
 15 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020038

> <Synonyms>
LMFA01020038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020038

> <Canonical_Smiles>
CCCCCCCCC(C)CCCC(C)C(=O)O

> <MMDid>
20568

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.8577    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
   10.0012    6.2375    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8592    6.2375    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 O   0  0
   14.2882    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 15 17  1  0
  2 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020039

> <Synonyms>
LMFA01020039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020039

> <Canonical_Smiles>
CCCCCCC(C)CCCCCC(C)C(=O)O

> <MMDid>
20569

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    8.5720    5.8249    0.0000 C   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2865    6.2375    0.0000 C   0  0
   10.7156    6.2375    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.1446    6.2375    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5737    6.2375    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0026    6.2375    0.0000 C   0  0
   15.7172    5.8249    0.0000 O   0  0
   15.0026    7.0624    0.0000 O   0  0
    7.8576    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020040

> <Synonyms>
LMFA01020040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020040

> <Canonical_Smiles>
CCCCCCCCCC(C)CCCC(C)C(=O)O

> <MMDid>
20570

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    8.5720    5.8249    0.0000 C   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2865    6.2375    0.0000 C   0  0
   10.7156    6.2375    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.1446    6.2375    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5737    6.2375    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0026    6.2375    0.0000 C   0  0
   15.7172    5.8249    0.0000 O   0  0
   15.0026    7.0624    0.0000 O   0  0
    7.8576    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   12.8591    5.0000    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
  2 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020041

> <Synonyms>
LMFA01020041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020041

> <Canonical_Smiles>
CCCCCCCC(C)CCCC(C)CCC(=O)O

> <MMDid>
20571

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2864    5.8249    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2375    0.0000 C   0  0
   16.4316    5.8249    0.0000 O   0  0
   15.7171    7.0625    0.0000 O   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
  5 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020042

> <Synonyms>
LMFA01020042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020042

> <Canonical_Smiles>
CCCCCCCCCCC(C)CCCC(C)C(=O)O

> <MMDid>
20572

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2864    5.8249    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2375    0.0000 C   0  0
   16.4316    5.8249    0.0000 O   0  0
   15.7171    7.0625    0.0000 O   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
  2 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020043

> <Synonyms>
LMFA01020043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020043

> <Canonical_Smiles>
CCCCCCCCC(C)CCCC(C)CCC(=O)O

> <MMDid>
20573

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2865    5.8249    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7172    7.0625    0.0000 O   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
 16 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020044

> <Synonyms>
LMFA01020044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020044

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20574

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2865    5.8249    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7172    7.0625    0.0000 O   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  7 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020045

> <Synonyms>
LMFA01020045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020045

> <Canonical_Smiles>
CCC(C)CCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20575

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2865    5.8249    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7172    7.0625    0.0000 O   0  0
    8.5720    6.2374    0.0000 C   0  0
    7.8576    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  5 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020046

> <Synonyms>
LMFA01020046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020046

> <Canonical_Smiles>
CCC(C)CCCCCCCC(C)CCCCC(=O)O

> <MMDid>
20576

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.0009    5.8249    0.0000 C   0  0
   11.4300    5.8249    0.0000 C   0  0
   10.7154    6.2375    0.0000 C   0  0
   12.1445    6.2375    0.0000 C   0  0
   12.8590    5.8249    0.0000 C   0  0
   13.5736    6.2375    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0026    6.2375    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    6.2375    0.0000 C   0  0
   17.1461    5.8249    0.0000 O   0  0
   16.4316    7.0625    0.0000 O   0  0
    9.2865    6.2374    0.0000 C   0  0
    8.5720    5.8249    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1432    5.8249    0.0000 C   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    7.1432    5.0001    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   14.2881    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
  7 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020047

> <Synonyms>
LMFA01020047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020047

> <Canonical_Smiles>
CCCC(C)CCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20577

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7154    5.8249    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1462    7.0624    0.0000 O   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2865    5.8249    0.0000 C   0  0
    8.5721    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020048

> <Synonyms>
LMFA01020048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020048

> <Canonical_Smiles>
CCCCC(C)CCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20578

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7154    5.8249    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1462    7.0624    0.0000 O   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2865    5.8249    0.0000 C   0  0
    8.5721    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
  7 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020049

> <Synonyms>
LMFA01020049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020049

> <Canonical_Smiles>
CCCCC(C)CCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20579

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7154    5.8249    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1462    7.0624    0.0000 O   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2865    5.8249    0.0000 C   0  0
    8.5721    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020050

> <Synonyms>
LMFA01020050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020050

> <Canonical_Smiles>
CCCCC(C)CCCCCCCC(C)CCCCC(=O)O

> <MMDid>
20580

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7154    5.8249    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1462    7.0624    0.0000 O   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2865    5.8249    0.0000 C   0  0
    8.5721    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
  7 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020051

> <Synonyms>
LMFA01020051

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020051

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20581

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7154    5.8249    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1462    7.0624    0.0000 O   0  0
   10.0009    6.2374    0.0000 C   0  0
    9.2865    5.8249    0.0000 C   0  0
    8.5721    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
  5 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020052

> <Synonyms>
LMFA01020052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020052

> <Canonical_Smiles>
CCC(C)CCCCCCCCCC(C)CCCCC(=O)O

> <MMDid>
20582

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 O   0  0
   12.1448    7.0624    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  9 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020053

> <Synonyms>
LMFA01020053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020053

> <Canonical_Smiles>
CCCCCCCCCC(C)C(=O)O

> <MMDid>
20583

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  8 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020054

> <Synonyms>
LMFA01020054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020054

> <Canonical_Smiles>
CCCCCCCCC(C)CC(=O)O

> <MMDid>
20584

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 O   0  0
   12.1448    7.0624    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  7 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020055

> <Synonyms>
LMFA01020055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020055

> <Canonical_Smiles>
CCCCCCCC(C)CCC(=O)O

> <MMDid>
20585

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  6 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020056

> <Synonyms>
LMFA01020056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020056

> <Canonical_Smiles>
CCCCCCC(C)CCCC(=O)O

> <MMDid>
20586

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 O   0  0
   12.1448    7.0624    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  5 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020057

> <Synonyms>
LMFA01020057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020057

> <Canonical_Smiles>
CCCCCC(C)CCCCC(=O)O

> <MMDid>
20587

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 O   0  0
   12.1448    7.0624    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  2 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020058

> <Synonyms>
LMFA01020058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020058

> <Canonical_Smiles>
CCCC(C)CCCCCCC(=O)O

> <MMDid>
20588

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  3 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020059

> <Synonyms>
LMFA01020059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020059

> <Canonical_Smiles>
CCC(C)CCCCCCCC(=O)O

> <MMDid>
20589

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  9 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020061

> <Synonyms>
LMFA01020061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020061

> <Canonical_Smiles>
CCCCCCCCCCC(C)C(=O)O

> <MMDid>
20590

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 O   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  8 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020062

> <Synonyms>
LMFA01020062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020062

> <Canonical_Smiles>
CCCCCCCCCC(C)CC(=O)O

> <MMDid>
20591

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  7 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020063

> <Synonyms>
LMFA01020063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020063

> <Canonical_Smiles>
CCCCCCCCC(C)CCC(=O)O

> <MMDid>
20592

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 O   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  6 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020064

> <Synonyms>
LMFA01020064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020064

> <Canonical_Smiles>
CCCCCCCC(C)CCCC(=O)O

> <MMDid>
20593

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  5 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020065

> <Synonyms>
LMFA01020065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020065

> <Canonical_Smiles>
CCCCCCC(C)CCCCC(=O)O

> <MMDid>
20594

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 O   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  4 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020066

> <Synonyms>
LMFA01020066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020066

> <Canonical_Smiles>
CCCCCC(C)CCCCCC(=O)O

> <MMDid>
20595

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  2 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020067

> <Synonyms>
LMFA01020067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020067

> <Canonical_Smiles>
CCCCC(C)CCCCCCC(=O)O

> <MMDid>
20596

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 O   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
  3 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020068

> <Synonyms>
LMFA01020068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020068

> <Canonical_Smiles>
CCCC(C)CCCCCCCC(=O)O

> <MMDid>
20597

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    7.1432    5.8249    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 O   0  0
   13.5737    7.0624    0.0000 O   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020069

> <Synonyms>
LMFA01020069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020069

> <Canonical_Smiles>
CCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20598

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    7.1432    5.8249    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 O   0  0
   13.5737    7.0624    0.0000 O   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020070

> <Synonyms>
LMFA01020070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020070

> <Canonical_Smiles>
CCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20599

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.7145    5.8250    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    7.1436    5.8250    0.0000 O   0  0
    6.4290    7.0625    0.0000 O   0  0
    5.0001    6.2374    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020073

> <Synonyms>
LMFA01020073

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020073

> <Canonical_Smiles>
CC(C)(C)C(=O)O

> <MMDid>
20600

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 O   0  0
    7.8579    7.0624    0.0000 O   0  0
    7.1435    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  4  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020074

> <Synonyms>
LMFA01020074

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020074

> <Canonical_Smiles>
CCCC(C)C(=O)O

> <MMDid>
20601

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
    6.4290    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  3  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020075

> <Synonyms>
LMFA01020075

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020075

> <Canonical_Smiles>
CCC(C)CC(=O)O

> <MMDid>
20602

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    6.6499    0.0000 C   0  0
    7.8580    6.2374    0.0000 O   0  0
    7.1435    7.4749    0.0000 O   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7146    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020077

> <Synonyms>
LMFA01020077

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020077

> <Canonical_Smiles>
CCC(CC)C(=O)O

> <MMDid>
20603

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.7144    0.0000 C   0  0
    5.7145    6.1269    0.0000 C   0  0
    6.4290    5.7144    0.0000 C   0  0
    7.1435    6.1269    0.0000 C   0  0
    7.8580    5.7144    0.0000 O   0  0
    7.1435    6.9519    0.0000 O   0  0
    6.0165    5.0000    0.0000 C   0  0
    6.8415    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  3  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020078

> <Synonyms>
LMFA01020078

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020078

> <Canonical_Smiles>
CCC(C)(C)C(=O)O

> <MMDid>
20604

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 O   0  0
    7.1435    6.2375    0.0000 O   0  0
    6.1270    6.1269    0.0000 C   0  0
    5.3020    6.1269    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  2  7  1  0
  2  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020079

> <Synonyms>
LMFA01020079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020079

> <Canonical_Smiles>
CC(C)(C)CC(=O)O

> <MMDid>
20605

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
    9.2869    5.8249    0.0000 O   0  0
    8.5724    7.0625    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020080

> <Synonyms>
LMFA01020080

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020080

> <Canonical_Smiles>
CCCCC(C)C(=O)O

> <MMDid>
20606

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 O   0  0
    8.5724    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  2  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020081

> <Synonyms>
LMFA01020081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020081

> <Canonical_Smiles>
CCCC(C)CC(=O)O

> <MMDid>
20607

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
    9.2869    5.8249    0.0000 O   0  0
    8.5724    7.0625    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  1  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020082

> <Synonyms>
LMFA01020082

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020082

> <Canonical_Smiles>
CCC(C)CCC(=O)O

> <MMDid>
20608

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 O   0  0
    8.5724    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020083

> <Synonyms>
LMFA01020083

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020083

> <Canonical_Smiles>
CC(C)CCCC(=O)O

> <MMDid>
20609

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.7144    6.2374    0.0000 C   0  0
    6.4289    6.6499    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    7.8579    6.6499    0.0000 C   0  0
    8.5725    6.2374    0.0000 O   0  0
    7.8579    7.4749    0.0000 O   0  0
    5.0000    6.6499    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4291    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  3  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020084

> <Synonyms>
LMFA01020084

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020084

> <Canonical_Smiles>
CCCC(CC)C(=O)O

> <MMDid>
20610

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.7144    5.7144    0.0000 C   0  0
    6.4289    6.1270    0.0000 C   0  0
    7.1434    5.7144    0.0000 C   0  0
    7.8579    6.1270    0.0000 C   0  0
    8.5724    5.7144    0.0000 O   0  0
    7.8579    6.9519    0.0000 O   0  0
    5.0000    6.1269    0.0000 C   0  0
    6.7309    5.0000    0.0000 C   0  0
    7.5559    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020085

> <Synonyms>
LMFA01020085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020085

> <Canonical_Smiles>
CCCC(C)(C)C(=O)O

> <MMDid>
20611

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.0164    6.1270    0.0000 C   0  0
    6.8414    6.1270    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020086

> <Synonyms>
LMFA01020086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020086

> <Canonical_Smiles>
CCC(C)(C)CC(=O)O

> <MMDid>
20612

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    6.4288    6.2374    0.0000 C   0  0
    7.1434    6.6500    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2870    6.2374    0.0000 O   0  0
    8.5724    7.4750    0.0000 O   0  0
    5.7144    6.6499    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020087

> <Synonyms>
LMFA01020087

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020087

> <Canonical_Smiles>
CCCCC(CC)C(=O)O

> <MMDid>
20613

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    7.8577    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7159    5.8249    0.0000 O   0  0
   10.0013    7.0624    0.0000 O   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
 10  8  1  0
 11 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020088

> <Synonyms>
LMFA01020088

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020088

> <Canonical_Smiles>
CCCCCCC(C)C(=O)O

> <MMDid>
20614

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    8.5722    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
   10.7158    6.2375    0.0000 C   0  0
   11.4304    5.8250    0.0000 O   0  0
   10.7158    7.0625    0.0000 O   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
 10  8  1  0
 11 10  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020089

> <Synonyms>
LMFA01020089

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020089

> <Canonical_Smiles>
CCCCCCCC(C)C(=O)O

> <MMDid>
20615

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    9.2867    5.8249    0.0000 C   0  0
   10.0012    6.2375    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2375    0.0000 C   0  0
   12.1448    5.8249    0.0000 O   0  0
   11.4303    7.0625    0.0000 O   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
 10  8  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020090

> <Synonyms>
LMFA01020090

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020090

> <Canonical_Smiles>
CCCCCCCCC(C)C(=O)O

> <MMDid>
20616

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   12.1446    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 O   0  0
   14.2882    7.0625    0.0000 O   0  0
   11.4302    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   10.0013    6.2375    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
 10  8  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020091

> <Synonyms>
LMFA01020091

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020091

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20617

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7171    7.0625    0.0000 O   0  0
   12.8591    6.2374    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
 10  8  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020092

> <Synonyms>
LMFA01020092

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020092

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20618

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   14.2880    5.8249    0.0000 C   0  0
   15.0025    6.2374    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    6.2374    0.0000 C   0  0
   17.1461    5.8249    0.0000 O   0  0
   16.4316    7.0625    0.0000 O   0  0
   13.5736    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   15.7171    5.0000    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  1  0
 10  8  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020093

> <Synonyms>
LMFA01020093

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020093

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20619

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   13.5735    5.0001    0.0000 C   0  0
   14.2881    5.4126    0.0000 C   0  0
   15.0026    5.0001    0.0000 C   0  0
   15.7171    5.4126    0.0000 C   0  0
   16.4317    5.0001    0.0000 O   0  0
   15.7171    6.2376    0.0000 O   0  0
   12.8591    5.4125    0.0000 C   0  0
   12.1447    5.0001    0.0000 C   0  0
   11.4302    5.4126    0.0000 C   0  0
   10.7157    5.0001    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.3020    6.1270    0.0000 C   0  0
    6.1270    6.1270    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 17 19  1  0
 17 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020094

> <Synonyms>
LMFA01020094

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020094

> <Canonical_Smiles>
CC(C)(C)CCCCCCCCCCCCCC(=O)O

> <MMDid>
20620

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8591    6.2374    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  9 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020095

> <Synonyms>
LMFA01020095

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020095

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(C)C(=O)O

> <MMDid>
20621

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8607    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 19 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020096

> <Synonyms>
LMFA01020096

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020096

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20622

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 O   0  0
    7.8579    7.0624    0.0000 O   0  0
    5.7145    5.0000    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020098

> <Synonyms>
LMFA01020098

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020098

> <Canonical_Smiles>
CC(=C)CCC(=O)O

> <MMDid>
20623

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.7144    0.0000 C   0  0
    5.7145    6.1269    0.0000 C   0  0
    6.4290    5.7144    0.0000 C   0  0
    7.1435    6.1269    0.0000 C   0  0
    7.8580    5.7144    0.0000 O   0  0
    7.1435    6.9519    0.0000 O   0  0
    6.0165    5.0000    0.0000 C   0  0
    6.8415    5.0000    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  3  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020099

> <Synonyms>
LMFA01020099

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020099

> <Canonical_Smiles>
CC(C)(C=C)C(=O)O

> <MMDid>
20624

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    7.9684    5.7968    0.0000 C   0  0
    8.6829    6.2093    0.0000 C   0  0
    9.3975    5.7968    0.0000 O   0  0
    8.6829    7.0343    0.0000 O   0  0
    7.1434    5.7968    0.0000 C   0  0
    6.4289    6.2093    0.0000 C   0  0
    5.7144    5.7968    0.0000 C   0  0
    5.0000    6.2093    0.0000 C   0  0
    8.1819    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  1  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020100

> <Synonyms>
LMFA01020100

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020100

> <Canonical_Smiles>
CCC\C=C(\C)/C(=O)O

> <MMDid>
20625

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    9.2869    5.8249    0.0000 O   0  0
    8.5725    7.0624    0.0000 O   0  0
    7.8579    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  5  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020101

> <Synonyms>
LMFA01020101

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020101

> <Canonical_Smiles>
CCC\C=C(/C)\C(=O)O

> <MMDid>
20626

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 O   0  0
    9.2869    7.0624    0.0000 O   0  0
    8.5724    5.0000    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  5  9  1  0
  1 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020102

> <Synonyms>
LMFA01020102

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020102

> <Canonical_Smiles>
CCCC\C=C(/C)\C(=O)O

> <MMDid>
20627

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7159    5.8249    0.0000 O   0  0
   10.0014    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  1  9  1  0
  9 10  1  0
  1 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020103

> <Synonyms>
LMFA01020103

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020103

> <Canonical_Smiles>
CC\C(=C\CCCC(=O)O)\C

> <MMDid>
20628

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 O   0  0
   10.0014    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  1  9  1  0
  9 10  1  0
  4 11  1  0
  9 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020105

> <Synonyms>
LMFA01020105

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020105

> <Canonical_Smiles>
CC(C)CCC\C(=C\C(=O)O)\C

> <MMDid>
20629

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  6 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020106

> <Synonyms>
LMFA01020106

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020106

> <Canonical_Smiles>
CCCCCCC(C)C\C=C\C(=O)O

> <MMDid>
20630

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
  9 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020107

> <Synonyms>
LMFA01020107

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020107

> <Canonical_Smiles>
CCCCCCCCC\C=C(/C)\C(=O)O

> <MMDid>
20631

> <Molecular_Formula>
C13H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    7.1432    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2883    5.0000    0.0000 O   0  0
   13.5737    6.2375    0.0000 O   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020108

> <Synonyms>
LMFA01020108

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020108

> <Canonical_Smiles>
CCCCCCCCC(C)C\C=C\C(=O)O

> <MMDid>
20632

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.1432    5.8249    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2883    5.8249    0.0000 O   0  0
   13.5737    7.0624    0.0000 O   0  0
    6.4288    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   10.7157    7.0624    0.0000 C   0  0
   12.8593    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
  9 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020109

> <Synonyms>
LMFA01020109

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020109

> <Canonical_Smiles>
CCCCCCCCC(C)C\C=C(/C)\C(=O)O

> <MMDid>
20633

> <Molecular_Formula>
C15H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.20893

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 O   0  0
    7.1435    6.2375    0.0000 O   0  0
    5.7145    6.2374    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  2  7  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020110

> <Synonyms>
LMFA01020110

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020110

> <Canonical_Smiles>
CC(=C)CC(=O)O

> <MMDid>
20634

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 O   0  0
    7.8579    7.0624    0.0000 O   0  0
    5.7145    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020112

> <Synonyms>
LMFA01020112

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020112

> <Canonical_Smiles>
CC(C)\C=C\C(=O)O

> <MMDid>
20635

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
    6.4290    6.2374    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  3  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020113

> <Synonyms>
LMFA01020113

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020113

> <Canonical_Smiles>
CC(CC(=O)O)C=C

> <MMDid>
20636

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    7.2540    5.7968    0.0000 C   0  0
    7.9685    6.2093    0.0000 C   0  0
    8.6830    5.7968    0.0000 O   0  0
    7.9685    7.0343    0.0000 O   0  0
    6.4290    5.7968    0.0000 C   0  0
    5.7144    6.2093    0.0000 C   0  0
    5.0000    5.7968    0.0000 C   0  0
    6.2155    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  5  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020114

> <Synonyms>
LMFA01020114

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020114

> <Canonical_Smiles>
CC\C(=C/C(=O)O)\C

> <MMDid>
20637

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    7.2539    5.0000    0.0000 C   0  0
    7.9684    5.4126    0.0000 C   0  0
    8.6829    5.0000    0.0000 O   0  0
    7.9684    6.2375    0.0000 O   0  0
    6.5394    5.4125    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    6.7530    6.2093    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020115

> <Synonyms>
LMFA01020115

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020115

> <Canonical_Smiles>
C\C=C(\C)/CC(=O)O

> <MMDid>
20638

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2375    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2375    0.0000 C   0  0
    7.8580    5.8249    0.0000 O   0  0
    7.1435    7.0624    0.0000 O   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    7.0624    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  2  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020116

> <Synonyms>
LMFA01020116

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020116

> <Canonical_Smiles>
CC(=C(C)C(=O)O)C

> <MMDid>
20639

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 O   0  0
    8.5725    6.2375    0.0000 O   0  0
    5.7145    6.2374    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  2  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020117

> <Synonyms>
LMFA01020117

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020117

> <Canonical_Smiles>
CC(=C)CCCC(=O)O

> <MMDid>
20640

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    8.3808    0.0000 C   0  0
    5.7145    7.9683    0.0000 C   0  0
    6.4291    8.3808    0.0000 C   0  0
    7.1436    7.9683    0.0000 O   0  0
    6.4291    9.2058    0.0000 O   0  0
    5.7145    7.1434    0.0000 C   0  0
    6.1270    6.4289    0.0000 C   0  0
    5.7145    5.7144    0.0000 C   0  0
    6.1270    5.0000    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  2  6  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020118

> <Synonyms>
LMFA01020118

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020118

> <Canonical_Smiles>
CCCCC(=C)C(=O)O

> <MMDid>
20641

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.1269    0.0000 C   0  0
    5.7145    5.7144    0.0000 C   0  0
    6.4290    6.1269    0.0000 C   0  0
    7.1435    5.7144    0.0000 C   0  0
    7.8580    6.1269    0.0000 C   0  0
    8.5725    5.7144    0.0000 O   0  0
    7.8580    6.9519    0.0000 O   0  0
    5.3020    5.0000    0.0000 C   0  0
    6.1270    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  8  1  0
  2  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020119

> <Synonyms>
LMFA01020119

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020119

> <Canonical_Smiles>
CC(C)(C)\C=C\C(=O)O

> <MMDid>
20642

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    7.2539    5.0000    0.0000 C   0  0
    7.9684    5.4126    0.0000 C   0  0
    8.6829    5.0000    0.0000 O   0  0
    7.9684    6.2375    0.0000 O   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.3019    6.1269    0.0000 C   0  0
    6.1269    6.1269    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020120

> <Synonyms>
LMFA01020120

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020120

> <Canonical_Smiles>
CC(C)(C)\C=C/C(=O)O

> <MMDid>
20643

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.1269    0.0000 C   0  0
    5.7145    5.7144    0.0000 C   0  0
    6.4290    6.1269    0.0000 C   0  0
    7.1435    5.7144    0.0000 C   0  0
    7.8580    6.1269    0.0000 C   0  0
    8.5725    5.7144    0.0000 O   0  0
    7.8580    6.9519    0.0000 O   0  0
    6.7310    5.0000    0.0000 C   0  0
    7.5560    5.0000    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  4  8  1  0
  4  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020121

> <Synonyms>
LMFA01020121

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020121

> <Canonical_Smiles>
CC(C)(CC=C)C(=O)O

> <MMDid>
20644

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    6.4291    6.2374    0.0000 C   0  0
    7.1436    6.6499    0.0000 C   0  0
    7.8581    6.2374    0.0000 O   0  0
    7.1436    7.4749    0.0000 O   0  0
    6.4291    5.4125    0.0000 C   0  0
    5.7146    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020122

> <Synonyms>
LMFA01020122

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020122

> <Canonical_Smiles>
C\C=C(/C(C)C)\C(=O)O

> <MMDid>
20645

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 O   0  0
    9.2869    7.0624    0.0000 O   0  0
    5.7145    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
  2 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020124

> <Synonyms>
LMFA01020124

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020124

> <Canonical_Smiles>
CC(=CCCCC(=O)O)C

> <MMDid>
20646

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    6.6499    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    6.6499    0.0000 C   0  0
    9.2870    6.2374    0.0000 O   0  0
    8.5725    7.4749    0.0000 O   0  0
    7.8580    5.4125    0.0000 C   0  0
    7.1436    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020125

> <Synonyms>
LMFA01020125

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020125

> <Canonical_Smiles>
CC\C=C\C(CC)C(=O)O

> <MMDid>
20647

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4126    0.0000 C   0  0
    6.4291    5.0000    0.0000 C   0  0
    7.1436    5.4126    0.0000 C   0  0
    7.8581    5.0000    0.0000 O   0  0
    7.1436    6.2376    0.0000 O   0  0
    5.7145    6.2376    0.0000 C   0  0
    5.0001    6.6500    0.0000 C   0  0
    6.4290    6.6500    0.0000 C   0  0
    5.7145    7.0624    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020126

> <Synonyms>
LMFA01020126

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020126

> <Canonical_Smiles>
CC(C)(C)C(=C)CC(=O)O

> <MMDid>
20648

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    8.6827    0.0000 C   0  0
    5.7145    9.0953    0.0000 C   0  0
    6.4290    8.6827    0.0000 C   0  0
    7.1435    9.0953    0.0000 C   0  0
    7.8580    8.6827    0.0000 O   0  0
    7.1435    9.9203    0.0000 O   0  0
    6.4290    7.8578    0.0000 C   0  0
    6.8415    7.1433    0.0000 C   0  0
    6.4290    6.4289    0.0000 C   0  0
    6.8415    5.7144    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020127

> <Synonyms>
LMFA01020127

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020127

> <Canonical_Smiles>
CCCCCC(C=C)C(=O)O

> <MMDid>
20649

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4304    5.0000    0.0000 O   0  0
   10.7159    6.2375    0.0000 O   0  0
    9.2869    6.2374    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  7 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020128

> <Synonyms>
LMFA01020128

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020128

> <Canonical_Smiles>
CCCCCC\C(=C\C(=O)O)\C

> <MMDid>
20650

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    9.2870    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7160    5.8249    0.0000 O   0  0
   10.0014    7.0624    0.0000 O   0  0
    9.2870    5.0000    0.0000 C   0  0
    5.7145    7.0623    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  7 11  1  0
  2 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020129

> <Synonyms>
LMFA01020129

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020129

> <Canonical_Smiles>
CC(CCCC=C(C)C)C(=O)O

> <MMDid>
20651

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.7145    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 C   0  0
    9.2870    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0
   10.7160    6.2374    0.0000 C   0  0
   11.4304    5.8249    0.0000 O   0  0
   10.7160    7.0624    0.0000 O   0  0
   10.0014    5.0000    0.0000 C   0  0
    6.4290    7.0623    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  8 12  1  0
  3 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020130

> <Synonyms>
LMFA01020130

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020130

> <Canonical_Smiles>
CCC(C)\C=C\CCC(C)C(=O)O

> <MMDid>
20652

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    6.6499    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    6.6499    0.0000 C   0  0
    9.2870    6.2374    0.0000 C   0  0
   10.0015    6.6499    0.0000 C   0  0
   10.7160    6.2374    0.0000 O   0  0
   10.0015    7.4749    0.0000 O   0  0
    9.2870    5.4125    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    7.1436    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  7 11  1  0
  5 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020131

> <Synonyms>
LMFA01020131

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020131

> <Canonical_Smiles>
CCCCC(CC)\C=C(/C)\C(=O)O

> <MMDid>
20653

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4289    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2869    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7159    5.8249    0.0000 C   0  0
   11.4304    6.2374    0.0000 C   0  0
   12.1449    5.8249    0.0000 C   0  0
   12.8594    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8594    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
  9 15  1  0
  7 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020132

> <Synonyms>
LMFA01020132

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020132

> <Canonical_Smiles>
CCCCCCCCC(C)\C=C(/C)\C(=O)O

> <MMDid>
20654

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.8578    5.8249    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 O   0  0
   14.2883    7.0624    0.0000 O   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
  9 15  1  0
  7 16  1  0
 17 14  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020133

> <Synonyms>
LMFA01020133

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020133

> <Canonical_Smiles>
CCCCCCCCCCC(C)\C=C(/C)\C(=O)O

> <MMDid>
20655

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   12.1446    5.8249    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   12.8591    6.2374    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 C   0  0
   18.5752    6.2374    0.0000 C   0  0
   19.2897    5.8249    0.0000 O   0  0
   18.5752    7.0624    0.0000 O   0  0
   11.4301    6.2374    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   17.8607    5.0000    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
  9 15  1  0
  7 16  1  0
 17 14  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020134

> <Synonyms>
LMFA01020134

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(C)\C=C(/C)\C(=O)O

> <MMDid>
20656

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.2551    7.2538    0.0000 C   0  0
   11.5406    7.6663    0.0000 C   0  0
   12.9696    7.6663    0.0000 C   0  0
   13.6842    7.2538    0.0000 C   0  0
   14.3987    7.6663    0.0000 C   0  0
   15.1132    7.2538    0.0000 C   0  0
   15.8277    7.6663    0.0000 C   0  0
   16.5422    7.2538    0.0000 C   0  0
   17.2567    7.6663    0.0000 C   0  0
   17.9712    7.2538    0.0000 O   0  0
   17.2567    8.4913    0.0000 O   0  0
   16.5422    6.4289    0.0000 C   0  0
   16.9547    5.7144    0.0000 C   0  0
   16.5422    5.0000    0.0000 C   0  0
   10.7156    7.6663    0.0000 C   0  0
   10.0012    7.2538    0.0000 C   0  0
    9.2867    7.6663    0.0000 C   0  0
    8.5723    7.2538    0.0000 C   0  0
    7.8578    7.6663    0.0000 C   0  0
    7.1434    7.2538    0.0000 C   0  0
    6.4289    7.6663    0.0000 C   0  0
    5.7144    7.2538    0.0000 C   0  0
    5.0000    7.6663    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  8 12  1  0
 13 12  1  0
 14 13  1  0
  2 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020135

> <Synonyms>
LMFA01020135

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020135

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCC(CCC)C(=O)O

> <MMDid>
20657

> <Molecular_Formula>
C21H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.30283

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.1445    5.8249    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   12.8591    6.2374    0.0000 C   0  0
   14.2880    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 C   0  0
   18.5751    6.2374    0.0000 C   0  0
   19.2896    5.8249    0.0000 O   0  0
   18.5751    7.0624    0.0000 O   0  0
   11.4301    6.2374    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   10.0011    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   17.8606    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  9 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020136

> <Synonyms>
LMFA01020136

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020136

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC\C=C(/C)\C(=O)O

> <MMDid>
20658

> <Molecular_Formula>
C21H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   15.1132    5.8249    0.0000 C   0  0
   15.8277    6.2374    0.0000 C   0  0
   16.5422    5.8249    0.0000 O   0  0
   15.8277    7.0625    0.0000 O   0  0
   14.2882    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
   14.0746    5.0280    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  9 19  1  0
 13 20  1  0
 17 21  1  0
  5 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020137

> <Synonyms>
LMFA01020137

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020137

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C/C(=O)O)\C

> <MMDid>
20659

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    5.7144   10.1116    0.0000 C   0  0
    7.1434   10.1116    0.0000 C   0  0
    6.4289   10.5241    0.0000 C   0  0
    7.8579   10.5241    0.0000 C   0  0
    8.5724   10.1116    0.0000 C   0  0
    9.2869   10.5241    0.0000 C   0  0
   10.0014   10.1116    0.0000 C   0  0
   10.7159   10.5241    0.0000 C   0  0
   11.4304   10.1116    0.0000 C   0  0
   12.1449   10.5241    0.0000 C   0  0
   12.8594   10.1116    0.0000 O   0  0
   12.1449   11.3491    0.0000 O   0  0
    5.0000   10.5240    0.0000 C   0  0
   11.4304    9.2867    0.0000 C   0  0
   10.0014    9.2867    0.0000 C   0  0
    9.5889    8.5722    0.0000 C   0  0
   10.0014    7.8578    0.0000 C   0  0
    9.5889    7.1433    0.0000 C   0  0
   10.0014    6.4289    0.0000 C   0  0
    9.5889    5.7144    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
  9 14  1  0
  7 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020138

> <Synonyms>
LMFA01020138

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020138

> <Canonical_Smiles>
CCCCCCCC(CCCCCCC)\C=C(/C)\C(=O)O

> <MMDid>
20660

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.0012    5.8249    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    5.8249    0.0000 O   0  0
   16.4317    7.0624    0.0000 O   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   15.7172    5.0000    0.0000 C   0  0
   13.5737    7.0624    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
  9 20  1  0
  6 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020139

> <Synonyms>
LMFA01020139

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020139

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)C\C=C(/C)\C(=O)O

> <MMDid>
20661

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    8.5722    5.8249    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 O   0  0
   15.0027    7.0624    0.0000 O   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 16 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020140

> <Synonyms>
LMFA01020140

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020140

> <Canonical_Smiles>
CC(C)CCCCCCCC\C=C\CCC(=O)O

> <MMDid>
20662

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.0000    9.4795    0.0000 C   0  0
    6.4290    9.4795    0.0000 C   0  0
    5.7145    9.8920    0.0000 C   0  0
    7.1435    9.8920    0.0000 C   0  0
    7.8579    9.4795    0.0000 C   0  0
    8.5725    9.8920    0.0000 C   0  0
    9.2870    9.4795    0.0000 C   0  0
   10.0014    9.8920    0.0000 C   0  0
   10.7160    9.4795    0.0000 C   0  0
   11.4304    9.8920    0.0000 C   0  0
   12.1450    9.4795    0.0000 O   0  0
   11.4304   10.7170    0.0000 O   0  0
   10.7160    8.6546    0.0000 C   0  0
   10.3034    7.9402    0.0000 C   0  0
   10.7160    7.2257    0.0000 C   0  0
   10.3034    6.5113    0.0000 C   0  0
   10.7160    5.7969    0.0000 C   0  0
   10.5025    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  9 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020141

> <Synonyms>
LMFA01020141

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020141

> <Canonical_Smiles>
CCCCCCC\C=C(/CCCCCC)\C(=O)O

> <MMDid>
20663

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.0000    7.9682    0.0000 C   0  0
    6.4290    7.9682    0.0000 C   0  0
    5.7145    8.3808    0.0000 C   0  0
    7.1435    8.3808    0.0000 C   0  0
    7.8580    7.9682    0.0000 C   0  0
    8.5725    8.3808    0.0000 C   0  0
    9.2870    7.9682    0.0000 C   0  0
   10.0015    8.3808    0.0000 C   0  0
   10.7160    7.9682    0.0000 C   0  0
   11.4305    8.3808    0.0000 C   0  0
   12.1451    7.9682    0.0000 O   0  0
   11.4305    9.2057    0.0000 O   0  0
    7.8580    7.1433    0.0000 C   0  0
    5.7145    9.2057    0.0000 C   0  0
    7.4455    6.4289    0.0000 C   0  0
    7.8580    5.7144    0.0000 C   0  0
    7.4455    5.0000    0.0000 C   0  0
    8.6829    5.7144    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  5 13  1  0
  3 14  1  0
 15 13  1  0
 16 15  1  0
 17 16  1  0
 16 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020142

> <Synonyms>
LMFA01020142

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020142

> <Canonical_Smiles>
CC(C)CCC(=CCCCC(=O)O)CCC(C)C

> <MMDid>
20664

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4289    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
  9 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020143

> <Synonyms>
LMFA01020143

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020143

> <Canonical_Smiles>
CCCCCCCCCCC(=C)C(=O)O

> <MMDid>
20665

> <Molecular_Formula>
C13H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.17763

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.1269    0.0000 C   0  0
    5.7145    5.7144    0.0000 C   0  0
    6.4290    6.1269    0.0000 C   0  0
    7.1435    5.7144    0.0000 C   0  0
    7.8580    6.1269    0.0000 C   0  0
    8.5725    5.7144    0.0000 O   0  0
    7.8580    6.9519    0.0000 O   0  0
    5.3020    5.0000    0.0000 C   0  0
    6.1270    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  8  1  0
  2  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020144

> <Synonyms>
LMFA01020144

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020144

> <Canonical_Smiles>
CC(C)(C)CCC(=O)O

> <MMDid>
20666

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    5.8249    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 O   0  0
    7.8580    7.0624    0.0000 O   0  0
    6.4290    7.0624    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  3  8  1  0
  2  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020145

> <Synonyms>
LMFA01020145

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020145

> <Canonical_Smiles>
CC(C)C(C)CC(=O)O

> <MMDid>
20667

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.4083    0.0000 C   0  0
    5.7145    6.8209    0.0000 C   0  0
    6.4290    6.4083    0.0000 C   0  0
    7.1435    6.8209    0.0000 C   0  0
    7.8580    6.4083    0.0000 O   0  0
    7.1435    7.6458    0.0000 O   0  0
    5.8457    5.8250    0.0000 C   0  0
    7.0123    5.8250    0.0000 C   0  0
    5.8457    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  3  7  1  0
  3  8  1  0
  7  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020146

> <Synonyms>
LMFA01020146

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020146

> <Canonical_Smiles>
CCC(C)(CC)C(=O)O

> <MMDid>
20668

> <Molecular_Formula>
C7H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 O   0  0
    9.2869    6.2375    0.0000 O   0  0
    7.8579    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
  5 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020147

> <Synonyms>
LMFA01020147

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020147

> <Canonical_Smiles>
CCCCC(C)CC(=O)O

> <MMDid>
20669

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 O   0  0
    9.2869    6.2375    0.0000 O   0  0
    6.4290    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
  3 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020148

> <Synonyms>
LMFA01020148

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020148

> <Canonical_Smiles>
CCC(C)CCCC(=O)O

> <MMDid>
20670

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    6.6499    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    6.6499    0.0000 C   0  0
    9.2870    6.2374    0.0000 O   0  0
    8.5725    7.4749    0.0000 O   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7146    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020149

> <Synonyms>
LMFA01020149

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020149

> <Canonical_Smiles>
CCC(CC)CCC(=O)O

> <MMDid>
20671

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    5.7144    0.0000 C   0  0
    5.7145    6.1269    0.0000 C   0  0
    6.4290    5.7144    0.0000 C   0  0
    7.1435    6.1269    0.0000 C   0  0
    7.8579    5.7144    0.0000 C   0  0
    8.5725    6.1269    0.0000 C   0  0
    9.2870    5.7144    0.0000 O   0  0
    8.5725    6.9519    0.0000 O   0  0
    7.4455    5.0000    0.0000 C   0  0
    8.2705    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  5  9  1  0
  5 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020150

> <Synonyms>
LMFA01020150

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020150

> <Canonical_Smiles>
CCCCC(C)(C)C(=O)O

> <MMDid>
20672

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    6.9519    0.0000 C   0  0
    5.7145    6.5394    0.0000 C   0  0
    6.4290    6.9519    0.0000 C   0  0
    7.1435    6.5394    0.0000 C   0  0
    7.8580    6.9519    0.0000 C   0  0
    8.5725    6.5394    0.0000 O   0  0
    7.8580    7.7769    0.0000 O   0  0
    6.7310    5.8250    0.0000 C   0  0
    7.5560    5.8250    0.0000 C   0  0
    6.7310    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  4  8  1  0
  4  9  1  0
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020151

> <Synonyms>
LMFA01020151

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020151

> <Canonical_Smiles>
CCCC(C)(CC)C(=O)O

> <MMDid>
20673

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    7.1435    6.6499    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5726    6.6499    0.0000 C   0  0
    9.2870    6.2374    0.0000 O   0  0
    8.5726    7.4749    0.0000 O   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    7.1436    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020152

> <Synonyms>
LMFA01020152

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020152

> <Canonical_Smiles>
CCCCC(C(C)C)C(=O)O

> <MMDid>
20674

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2870    5.0000    0.0000 O   0  0
    8.5725    6.2375    0.0000 O   0  0
    7.1434    6.2375    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    6.1269    6.1270    0.0000 C   0  0
    5.3019    6.1270    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  3  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020153

> <Synonyms>
LMFA01020153

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020153

> <Canonical_Smiles>
CC(CC(=O)O)CC(C)(C)C

> <MMDid>
20675

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4304    5.0000    0.0000 O   0  0
   10.7159    6.2375    0.0000 O   0  0
    9.2869    6.2374    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  7 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020154

> <Synonyms>
LMFA01020154

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020154

> <Canonical_Smiles>
CCCCCCC(C)CC(=O)O

> <MMDid>
20676

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   11.4304    5.0000    0.0000 O   0  0
   10.7159    6.2375    0.0000 O   0  0
    9.6994    6.1269    0.0000 C   0  0
    8.8745    6.1269    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  7 12  1  0
  7 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020155

> <Synonyms>
LMFA01020155

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020155

> <Canonical_Smiles>
CCCCCCC(C)(C)CC(=O)O

> <MMDid>
20677

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0  2  0  0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
   10.7158    6.2374    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  8 13  1  1
  1 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020156

> <Synonyms>
LMFA01020156

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020156

> <Canonical_Smiles>
CCCCCCCC[C@@H](C)CC(=O)O

> <MMDid>
20678

> <Molecular_Formula>
C12H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0  2  0  0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8248    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
  7 15  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020157

> <Synonyms>
LMFA01020157

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020157

> <Canonical_Smiles>
CCCCCCCC[C@@H](C)CCC(=O)O

> <MMDid>
20679

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4288    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    7.1433    6.6499    0.0000 C   0  0
    8.5723    6.6499    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0013    6.6499    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4303    6.6499    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    6.6499    0.0000 C   0  0
   13.5738    6.2374    0.0000 O   0  0
   12.8593    7.4749    0.0000 O   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2373    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   11.4304    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020158

> <Synonyms>
LMFA01020158

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020158

> <Canonical_Smiles>
CCCCCCCCCCC(CC)C(=O)O

> <MMDid>
20680

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    7.1432    5.0001    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4126    0.0000 C   0  0
    9.2867    5.4126    0.0000 C   0  0
   10.0013    5.0001    0.0000 C   0  0
   10.7158    5.4126    0.0000 C   0  0
   11.4303    5.0001    0.0000 C   0  0
   12.1448    5.4126    0.0000 C   0  0
   12.8593    5.0001    0.0000 C   0  0
   13.5738    5.4126    0.0000 C   0  0
   14.2883    5.0001    0.0000 O   0  0
   13.5738    6.2375    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020159

> <Synonyms>
LMFA01020159

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020159

> <Canonical_Smiles>
CCCCC(C)CCCCCCCC(=O)O

> <MMDid>
20681

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4289    5.0001    0.0000 C   0  0
    7.8579    5.0001    0.0000 C   0  0
    7.1434    5.4126    0.0000 C   0  0
    8.5724    5.4126    0.0000 C   0  0
    9.2869    5.0001    0.0000 C   0  0
   10.0014    5.4126    0.0000 C   0  0
   10.7159    5.0001    0.0000 C   0  0
   11.4304    5.4126    0.0000 C   0  0
   12.1450    5.0001    0.0000 C   0  0
   12.8595    5.4126    0.0000 C   0  0
   13.5739    5.0001    0.0000 O   0  0
   12.8595    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
    9.2868    6.6499    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020160

> <Synonyms>
LMFA01020160

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020160

> <Canonical_Smiles>
CCCCCC(CC)CCCCCC(=O)O

> <MMDid>
20682

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
   12.8593    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
  9 15  1  0
  7 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020161

> <Synonyms>
LMFA01020161

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020161

> <Canonical_Smiles>
CCCCCCCCC(C)CC(C)C(=O)O

> <MMDid>
20683

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.8578    5.0001    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4126    0.0000 C   0  0
   10.0013    5.4126    0.0000 C   0  0
   10.7158    5.0001    0.0000 C   0  0
   11.4303    5.4126    0.0000 C   0  0
   12.1448    5.0001    0.0000 C   0  0
   12.8593    5.4126    0.0000 C   0  0
   13.5738    5.0001    0.0000 C   0  0
   14.2883    5.4126    0.0000 C   0  0
   15.0028    5.0001    0.0000 O   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 15 14  1  0
 16 15  1  0
  8 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020162

> <Synonyms>
LMFA01020162

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020162

> <Canonical_Smiles>
CCCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20684

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.8578    5.0001    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5722    5.4126    0.0000 C   0  0
   10.0013    5.4126    0.0000 C   0  0
   10.7158    5.0001    0.0000 C   0  0
   11.4302    5.4126    0.0000 C   0  0
   12.1448    5.0001    0.0000 C   0  0
   12.8593    5.4126    0.0000 C   0  0
   13.5738    5.0001    0.0000 C   0  0
   14.2883    5.4126    0.0000 C   0  0
   15.0028    5.0001    0.0000 O   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 15 14  1  0
 16 15  1  0
 13 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020163

> <Synonyms>
LMFA01020163

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020163

> <Canonical_Smiles>
CCCC(C)CCCCCCCCCC(=O)O

> <MMDid>
20685

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    8.5722    5.0001    0.0000 C   0  0
   10.0012    5.0001    0.0000 C   0  0
    9.2866    5.4126    0.0000 C   0  0
   10.7157    5.4126    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
   12.1447    5.4126    0.0000 C   0  0
   12.8592    5.0001    0.0000 C   0  0
   13.5737    5.4126    0.0000 C   0  0
   14.2883    5.0001    0.0000 C   0  0
   15.0027    5.4126    0.0000 C   0  0
   15.7173    5.0001    0.0000 O   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   13.5737    6.2375    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
  8 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020164

> <Synonyms>
LMFA01020164

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020164

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20686

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.1433    7.2538    0.0000 C   0  0
    8.5723    7.2538    0.0000 C   0  0
    7.8578    7.6664    0.0000 C   0  0
    9.2868    7.6664    0.0000 C   0  0
   10.0013    7.2538    0.0000 C   0  0
   10.7158    7.6664    0.0000 C   0  0
   11.4303    7.2538    0.0000 C   0  0
   12.1448    7.6664    0.0000 C   0  0
   12.8593    7.2538    0.0000 C   0  0
   13.5738    7.6664    0.0000 C   0  0
   14.2884    7.2538    0.0000 O   0  0
   13.5738    8.4913    0.0000 O   0  0
    6.4289    7.6662    0.0000 C   0  0
    5.7144    7.2538    0.0000 C   0  0
    5.0000    7.6662    0.0000 C   0  0
   12.8593    6.4289    0.0000 C   0  0
   12.4469    5.7144    0.0000 C   0  0
   12.8593    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 15 14  1  0
  9 16  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020165

> <Synonyms>
LMFA01020165

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020165

> <Canonical_Smiles>
CCCCCCCCCCCC(CCC)C(=O)O

> <MMDid>
20687

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.0000    9.3971    0.0000 C   0  0
    6.4290    9.3971    0.0000 C   0  0
    5.7145    9.8096    0.0000 C   0  0
    7.1435    9.8096    0.0000 C   0  0
    7.8579    9.3971    0.0000 C   0  0
    8.5725    9.8096    0.0000 C   0  0
    9.2869    9.3971    0.0000 C   0  0
   10.0014    9.8096    0.0000 C   0  0
   10.7159    9.3971    0.0000 C   0  0
   11.4304    9.8096    0.0000 C   0  0
   12.1449    9.3971    0.0000 O   0  0
   11.4304   10.6346    0.0000 O   0  0
   10.7159    8.5722    0.0000 C   0  0
   10.3034    7.8578    0.0000 C   0  0
   10.7159    7.1433    0.0000 C   0  0
   10.3034    6.4289    0.0000 C   0  0
   10.7159    5.7144    0.0000 C   0  0
   10.3034    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  9 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020166

> <Synonyms>
LMFA01020166

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020166

> <Canonical_Smiles>
CCCCCCCCC(CCCCCC)C(=O)O

> <MMDid>
20688

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.1433    5.0000    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 C   0  0
   13.5738    5.4125    0.0000 C   0  0
   14.2883    5.0000    0.0000 O   0  0
   13.5738    6.2375    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   11.7323    6.1269    0.0000 C   0  0
   12.5573    6.1269    0.0000 C   0  0
   11.7323    6.9519    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
  8 16  1  0
  8 17  1  0
 16 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020167

> <Synonyms>
LMFA01020167

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020167

> <Canonical_Smiles>
CCCCCCCCCCC(C)(CC)CC(=O)O

> <MMDid>
20689

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.7145   10.1115    0.0000 C   0  0
    5.0000   10.5240    0.0000 C   0  0
    6.4290   10.5240    0.0000 C   0  0
    7.1435   10.1115    0.0000 C   0  0
    7.8580   10.5240    0.0000 C   0  0
    8.5725   10.1115    0.0000 C   0  0
    9.2870   10.5240    0.0000 C   0  0
   10.0015   10.1115    0.0000 C   0  0
   10.7160   10.5240    0.0000 C   0  0
   11.4305   10.1115    0.0000 O   0  0
   10.7160   11.3490    0.0000 O   0  0
   10.0015    9.2866    0.0000 C   0  0
    9.5890    8.5722    0.0000 C   0  0
   10.0015    7.8578    0.0000 C   0  0
    9.5890    7.1433    0.0000 C   0  0
   10.0015    6.4289    0.0000 C   0  0
    9.5890    5.7144    0.0000 C   0  0
   10.0015    5.0000    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  8 12  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020168

> <Synonyms>
LMFA01020168

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020168

> <Canonical_Smiles>
CCCCCCCC(CCCCCCC)C(=O)O

> <MMDid>
20690

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.8578    6.2374    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
    8.5723    6.6499    0.0000 C   0  0
   10.0013    6.6499    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4303    6.6499    0.0000 C   0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    6.6499    0.0000 C   0  0
   13.5738    6.2374    0.0000 C   0  0
   14.2883    6.6499    0.0000 C   0  0
   15.0028    6.2374    0.0000 O   0  0
   14.2883    7.4749    0.0000 O   0  0
    7.1433    6.6498    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  5 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020169

> <Synonyms>
LMFA01020169

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020169

> <Canonical_Smiles>
CCCCCCCCC(CC)CCCCC(=O)O

> <MMDid>
20691

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.8578    5.8249    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 O   0  0
   14.2883    7.0624    0.0000 O   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  9 17  1  0
  7 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020170

> <Synonyms>
LMFA01020170

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020170

> <Canonical_Smiles>
CCCCCCCCCCC(C)CC(C)C(=O)O

> <MMDid>
20692

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    7.8578    5.0000    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   14.2883    5.4125    0.0000 C   0  0
   15.0028    5.0000    0.0000 O   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  8 17  1  0
  6 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020171

> <Synonyms>
LMFA01020171

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020171

> <Canonical_Smiles>
CCCCCCCCCC(C)CC(C)CC(=O)O

> <MMDid>
20693

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.0000    9.3971    0.0000 C   0  0
    6.4290    9.3971    0.0000 C   0  0
    5.7145    9.8096    0.0000 C   0  0
    7.1435    9.8096    0.0000 C   0  0
    7.8580    9.3971    0.0000 C   0  0
    8.5725    9.8096    0.0000 C   0  0
    9.2870    9.3971    0.0000 C   0  0
   10.0015    9.8096    0.0000 C   0  0
   10.7160    9.3971    0.0000 C   0  0
   11.4305    9.8096    0.0000 C   0  0
   12.1450    9.3971    0.0000 O   0  0
   11.4305   10.6346    0.0000 O   0  0
    9.2870    8.5722    0.0000 C   0  0
    8.8745    7.8578    0.0000 C   0  0
    9.2870    7.1433    0.0000 C   0  0
    8.8745    6.4289    0.0000 C   0  0
    9.2870    5.7144    0.0000 C   0  0
    8.8745    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  7 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020172

> <Synonyms>
LMFA01020172

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020172

> <Canonical_Smiles>
CCCCCCC(CCCCCC)CCC(=O)O

> <MMDid>
20694

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.0000    6.5394    0.0000 C   0  0
    6.4290    6.5394    0.0000 C   0  0
    5.7145    6.9519    0.0000 C   0  0
    7.1435    6.9519    0.0000 C   0  0
    7.8580    6.5394    0.0000 C   0  0
    8.5725    6.9519    0.0000 C   0  0
    9.2870    6.5394    0.0000 C   0  0
   10.0014    6.9519    0.0000 C   0  0
   10.7160    6.5394    0.0000 C   0  0
   11.4304    6.9519    0.0000 C   0  0
   12.1450    6.5394    0.0000 O   0  0
   11.4304    7.7769    0.0000 O   0  0
   10.3034    5.8250    0.0000 C   0  0
    9.4785    5.8250    0.0000 C   0  0
    9.0660    5.1105    0.0000 C   0  0
    8.2411    5.1105    0.0000 C   0  0
   11.1284    5.8250    0.0000 C   0  0
   11.1284    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  9  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  9  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020173

> <Synonyms>
LMFA01020173

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020173

> <Canonical_Smiles>
CCCCCCCCC(CC)(CCCC)C(=O)O

> <MMDid>
20695

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    9.2866    5.8249    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7172    7.0624    0.0000 O   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 18 17  1  0
  5 19  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020174

> <Synonyms>
LMFA01020174

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020174

> <Canonical_Smiles>
CCCCCCCCCCC(C)CCCCC(=O)O

> <MMDid>
20696

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   16.4318    5.0000    0.0000 O   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 18 17  1  0
 16 17  1  0
 17 19  1  0
 13 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020175

> <Synonyms>
LMFA01020175

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020175

> <Canonical_Smiles>
CC(C)CCCC(C)CCCCCCCCCC(=O)O

> <MMDid>
20697

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8607    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 17 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020176

> <Synonyms>
LMFA01020176

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020176

> <Canonical_Smiles>
CCCC(C)CCCCCCCCCCCCCC(=O)O

> <MMDid>
20698

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8591    6.2374    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  5 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020177

> <Synonyms>
LMFA01020177

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020177

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)CCCCC(=O)O

> <MMDid>
20699

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.2296    6.0373    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020182

> <Synonyms>
LMFA01020182

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020182

> <Canonical_Smiles>
CCCCCCCC(C)CC(=O)O

> <MMDid>
20700

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7234    6.0375    0.0000 C   0  0
   12.4646    5.6094    0.0000 O   0  0
   11.7234    6.7229    0.0000 O   0  0
   10.9766    5.6094    0.0000 C   0  0
   10.2295    6.0375    0.0000 C   0  0
    9.4824    5.6094    0.0000 C   0  0
    8.7354    6.0375    0.0000 C   0  0
    7.9883    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
    9.4824    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020183

> <Synonyms>
LMFA01020183

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020183

> <Canonical_Smiles>
CCCCCCC(C)CCC(=O)O

> <MMDid>
20701

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7355    6.0373    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020184

> <Synonyms>
LMFA01020184

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020184

> <Canonical_Smiles>
CCCCCC(C)CCCC(=O)O

> <MMDid>
20702

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7234    6.0375    0.0000 C   0  0
   12.4646    5.6094    0.0000 O   0  0
   11.7234    6.7229    0.0000 O   0  0
   10.9766    5.6094    0.0000 C   0  0
   10.2295    6.0375    0.0000 C   0  0
    9.4824    5.6094    0.0000 C   0  0
    8.7354    6.0375    0.0000 C   0  0
    7.9883    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
    7.9883    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020185

> <Synonyms>
LMFA01020185

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020185

> <Canonical_Smiles>
CCCCC(C)CCCCC(=O)O

> <MMDid>
20703

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2413    6.0373    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020186

> <Synonyms>
LMFA01020186

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020186

> <Canonical_Smiles>
CCCC(C)CCCCCC(=O)O

> <MMDid>
20704

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7234    6.0375    0.0000 C   0  0
   12.4646    5.6094    0.0000 O   0  0
   11.7234    6.7229    0.0000 O   0  0
   10.9766    5.6094    0.0000 C   0  0
   10.2295    6.0375    0.0000 C   0  0
    9.4824    5.6094    0.0000 C   0  0
    8.7354    6.0375    0.0000 C   0  0
    7.9883    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
    6.4941    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020187

> <Synonyms>
LMFA01020187

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020187

> <Canonical_Smiles>
CCC(C)CCCCCCC(=O)O

> <MMDid>
20705

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020188

> <Synonyms>
LMFA01020188

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020188

> <Canonical_Smiles>
CC(C)CCCCCCCC(=O)O

> <MMDid>
20706

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.3141    6.0497    0.0000 C   0  0
   14.0640    5.6165    0.0000 O   0  0
   13.3141    6.7432    0.0000 O   0  0
   12.5585    5.6165    0.0000 C   0  0
   11.8027    6.0497    0.0000 C   0  0
   11.0468    5.6165    0.0000 C   0  0
   10.2910    6.0497    0.0000 C   0  0
    9.5351    5.6165    0.0000 C   0  0
    8.7793    6.0497    0.0000 C   0  0
    8.0234    5.6165    0.0000 C   0  0
    7.2676    6.0497    0.0000 C   0  0
    6.5117    5.6165    0.0000 C   0  0
    5.7559    6.0497    0.0000 C   0  0
    5.0000    5.6165    0.0000 C   0  0
   12.5585    5.0000    0.0000 C   0  0
   10.2910    6.6660    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
  7 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020189

> <Synonyms>
LMFA01020189

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020189

> <Canonical_Smiles>
CCCCCCCC(C)CCC(C)C(=O)O

> <MMDid>
20707

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8871    5.4244    0.0000 C   0  0
   14.6219    5.0000    0.0000 O   0  0
   13.8871    6.1039    0.0000 O   0  0
   13.1468    5.0000    0.0000 C   0  0
   12.4062    5.4244    0.0000 C   0  0
   11.6655    5.0000    0.0000 C   0  0
   10.9249    5.4244    0.0000 C   0  0
   10.1843    5.0000    0.0000 C   0  0
    9.4437    5.4244    0.0000 C   0  0
    8.7031    5.0000    0.0000 C   0  0
    7.9625    5.4244    0.0000 C   0  0
    7.2218    5.0000    0.0000 C   0  0
    6.4812    5.4244    0.0000 C   0  0
    5.7406    5.0000    0.0000 C   0  0
    5.0000    5.4244    0.0000 C   0  0
    6.4812    6.0283    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020190

> <Synonyms>
LMFA01020190

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020190

> <Canonical_Smiles>
CCC(C)CCCCCCCCCC(=O)O

> <MMDid>
20708

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8871    5.4244    0.0000 C   0  0
   14.6219    5.0000    0.0000 O   0  0
   13.8871    6.1039    0.0000 O   0  0
   13.1468    5.0000    0.0000 C   0  0
   12.4062    5.4244    0.0000 C   0  0
   11.6655    5.0000    0.0000 C   0  0
   10.9249    5.4244    0.0000 C   0  0
   10.1843    5.0000    0.0000 C   0  0
    9.4437    5.4244    0.0000 C   0  0
    8.7031    5.0000    0.0000 C   0  0
    7.9625    5.4244    0.0000 C   0  0
    7.2218    5.0000    0.0000 C   0  0
    6.4812    5.4244    0.0000 C   0  0
    5.7406    5.0000    0.0000 C   0  0
    5.0000    5.4244    0.0000 C   0  0
   12.4062    6.0283    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020191

> <Synonyms>
LMFA01020191

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020191

> <Canonical_Smiles>
CCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20709

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3262    5.4227    0.0000 C   0  0
   16.0581    5.0000    0.0000 O   0  0
   15.3262    6.0994    0.0000 O   0  0
   14.5889    5.0000    0.0000 C   0  0
   13.8513    5.4227    0.0000 C   0  0
   13.1137    5.0000    0.0000 C   0  0
   12.3761    5.4227    0.0000 C   0  0
   11.6385    5.0000    0.0000 C   0  0
   10.9009    5.4227    0.0000 C   0  0
   10.1632    5.0000    0.0000 C   0  0
    9.4256    5.4227    0.0000 C   0  0
    8.6880    5.0000    0.0000 C   0  0
    7.9504    5.4227    0.0000 C   0  0
    7.2128    5.0000    0.0000 C   0  0
    6.4752    5.4227    0.0000 C   0  0
    5.7376    5.0000    0.0000 C   0  0
    5.0000    5.4227    0.0000 C   0  0
    6.4752    6.0241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020192

> <Synonyms>
LMFA01020192

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020192

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCC(=O)O

> <MMDid>
20710

> <Molecular_Formula>
C16H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0449    6.0226    0.0000 C   0  0
   16.7756    5.6006    0.0000 O   0  0
   16.0449    6.6982    0.0000 O   0  0
   15.3089    5.6006    0.0000 C   0  0
   14.5726    6.0226    0.0000 C   0  0
   13.8362    5.6006    0.0000 C   0  0
   13.0999    6.0226    0.0000 C   0  0
   12.3635    5.6006    0.0000 C   0  0
   11.6272    6.0226    0.0000 C   0  0
   10.8908    5.6006    0.0000 C   0  0
   10.1545    6.0226    0.0000 C   0  0
    9.4181    5.6006    0.0000 C   0  0
    8.6818    6.0226    0.0000 C   0  0
    7.9454    5.6006    0.0000 C   0  0
    7.2091    6.0226    0.0000 C   0  0
    6.4727    5.6006    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6006    0.0000 C   0  0
    9.4181    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020193

> <Synonyms>
LMFA01020193

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020193

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCC(=O)O

> <MMDid>
20711

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.6818    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020194

> <Synonyms>
LMFA01020194

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020194

> <Canonical_Smiles>
CCCCCC(C)CCCCCCCCCC(=O)O

> <MMDid>
20712

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0449    6.0226    0.0000 C   0  0
   16.7756    5.6006    0.0000 O   0  0
   16.0449    6.6982    0.0000 O   0  0
   15.3089    5.6006    0.0000 C   0  0
   14.5726    6.0226    0.0000 C   0  0
   13.8362    5.6006    0.0000 C   0  0
   13.0999    6.0226    0.0000 C   0  0
   12.3635    5.6006    0.0000 C   0  0
   11.6272    6.0226    0.0000 C   0  0
   10.8908    5.6006    0.0000 C   0  0
   10.1545    6.0226    0.0000 C   0  0
    9.4181    5.6006    0.0000 C   0  0
    8.6818    6.0226    0.0000 C   0  0
    7.9454    5.6006    0.0000 C   0  0
    7.2091    6.0226    0.0000 C   0  0
    6.4727    5.6006    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6006    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020195

> <Synonyms>
LMFA01020195

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020195

> <Canonical_Smiles>
CCCCC(C)CCCCCCCCCCC(=O)O

> <MMDid>
20713

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2091    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020196

> <Synonyms>
LMFA01020196

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020196

> <Canonical_Smiles>
CCCC(C)CCCCCCCCCCCC(=O)O

> <MMDid>
20714

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.5727    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020197

> <Synonyms>
LMFA01020197

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020197

> <Canonical_Smiles>
CCCCCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20715

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0449    6.0226    0.0000 C   0  0
   16.7756    5.6006    0.0000 O   0  0
   16.0449    6.6982    0.0000 O   0  0
   15.3089    5.6006    0.0000 C   0  0
   14.5726    6.0226    0.0000 C   0  0
   13.8362    5.6006    0.0000 C   0  0
   13.0999    6.0226    0.0000 C   0  0
   12.3635    5.6006    0.0000 C   0  0
   11.6272    6.0226    0.0000 C   0  0
   10.8908    5.6006    0.0000 C   0  0
   10.1545    6.0226    0.0000 C   0  0
    9.4181    5.6006    0.0000 C   0  0
    8.6818    6.0226    0.0000 C   0  0
    7.9454    5.6006    0.0000 C   0  0
    7.2091    6.0226    0.0000 C   0  0
    6.4727    5.6006    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6006    0.0000 C   0  0
   13.8362    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020198

> <Synonyms>
LMFA01020198

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020198

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20716

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.1000    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020199

> <Synonyms>
LMFA01020199

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020199

> <Canonical_Smiles>
CCCCCCCCCCCC(C)CCCC(=O)O

> <MMDid>
20717

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6272    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020200

> <Synonyms>
LMFA01020200

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020200

> <Canonical_Smiles>
CCCCCCCCCC(C)CCCCCC(=O)O

> <MMDid>
20718

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0449    6.0226    0.0000 C   0  0
   16.7756    5.6006    0.0000 O   0  0
   16.0449    6.6982    0.0000 O   0  0
   15.3089    5.6006    0.0000 C   0  0
   14.5726    6.0226    0.0000 C   0  0
   13.8362    5.6006    0.0000 C   0  0
   13.0999    6.0226    0.0000 C   0  0
   12.3635    5.6006    0.0000 C   0  0
   11.6272    6.0226    0.0000 C   0  0
   10.8908    5.6006    0.0000 C   0  0
   10.1545    6.0226    0.0000 C   0  0
    9.4181    5.6006    0.0000 C   0  0
    8.6818    6.0226    0.0000 C   0  0
    7.9454    5.6006    0.0000 C   0  0
    7.2091    6.0226    0.0000 C   0  0
    6.4727    5.6006    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6006    0.0000 C   0  0
   10.8908    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020201

> <Synonyms>
LMFA01020201

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020201

> <Canonical_Smiles>
CCCCCCCCC(C)CCCCCCC(=O)O

> <MMDid>
20719

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.1545    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020202

> <Synonyms>
LMFA01020202

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020202

> <Canonical_Smiles>
CCCCCCCC(C)CCCCCCCC(=O)O

> <MMDid>
20720

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6272    6.0224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020203

> <Synonyms>
LMFA01020203

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020203

> <Canonical_Smiles>
CCCCCCCCC\C(=C\CCCCC(=O)O)\C

> <MMDid>
20721

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0449    6.0226    0.0000 C   0  0
   16.7756    5.6006    0.0000 O   0  0
   16.0449    6.6982    0.0000 O   0  0
   15.3089    5.6006    0.0000 C   0  0
   14.5726    6.0226    0.0000 C   0  0
   13.8362    5.6006    0.0000 C   0  0
   13.0999    6.0226    0.0000 C   0  0
   12.3635    5.6006    0.0000 C   0  0
   11.6272    6.0226    0.0000 C   0  0
   10.8908    5.6006    0.0000 C   0  0
   10.1545    6.0226    0.0000 C   0  0
    9.4181    5.6006    0.0000 C   0  0
    8.6818    6.0226    0.0000 C   0  0
    7.9454    5.6006    0.0000 C   0  0
    7.2091    6.0226    0.0000 C   0  0
    6.4727    5.6006    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6006    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020204

> <Synonyms>
LMFA01020204

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020204

> <Canonical_Smiles>
CCC(C)CCCC\C=C\CCCCCCC(=O)O

> <MMDid>
20722

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7637    5.4213    0.0000 C   0  0
   17.4932    5.0000    0.0000 O   0  0
   16.7637    6.0959    0.0000 O   0  0
   16.0287    5.0000    0.0000 C   0  0
   15.2935    5.4213    0.0000 C   0  0
   14.5582    5.0000    0.0000 C   0  0
   13.8230    5.4213    0.0000 C   0  0
   13.0877    5.0000    0.0000 C   0  0
   12.3525    5.4213    0.0000 C   0  0
   11.6172    5.0000    0.0000 C   0  0
   10.8820    5.4213    0.0000 C   0  0
   10.1467    5.0000    0.0000 C   0  0
    9.4115    5.4213    0.0000 C   0  0
    8.6762    5.0000    0.0000 C   0  0
    7.9410    5.4213    0.0000 C   0  0
    7.2057    5.0000    0.0000 C   0  0
    6.4705    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
    6.4705    6.0209    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020205

> <Synonyms>
LMFA01020205

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020205

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCC(=O)O

> <MMDid>
20723

> <Molecular_Formula>
C18H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7635    6.0211    0.0000 C   0  0
   17.4930    5.5997    0.0000 O   0  0
   16.7635    6.6956    0.0000 O   0  0
   16.0286    5.5997    0.0000 C   0  0
   15.2933    6.0211    0.0000 C   0  0
   14.5581    5.5997    0.0000 C   0  0
   13.8229    6.0211    0.0000 C   0  0
   13.0876    5.5997    0.0000 C   0  0
   12.3524    6.0211    0.0000 C   0  0
   11.6172    5.5997    0.0000 C   0  0
   10.8819    6.0211    0.0000 C   0  0
   10.1467    5.5997    0.0000 C   0  0
    9.4114    6.0211    0.0000 C   0  0
    8.6762    5.5997    0.0000 C   0  0
    7.9410    6.0211    0.0000 C   0  0
    7.2057    5.5997    0.0000 C   0  0
    6.4705    6.0211    0.0000 C   0  0
    5.7352    5.5997    0.0000 C   0  0
    5.0000    6.0211    0.0000 C   0  0
   16.0286    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020206

> <Synonyms>
LMFA01020206

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020206

> <Canonical_Smiles>
CC(CCCCCCCCCCCCCC=C)C(=O)O

> <MMDid>
20724

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.9343    6.0359    0.0000 C   0  0
   17.6744    5.6084    0.0000 O   0  0
   16.9343    6.7203    0.0000 O   0  0
   16.1887    5.6084    0.0000 C   0  0
   15.4428    6.0359    0.0000 C   0  0
   14.6969    5.6084    0.0000 C   0  0
   13.9510    6.0359    0.0000 C   0  0
   13.2051    5.6084    0.0000 C   0  0
   12.4591    5.6084    0.0000 C   0  0
   11.7132    6.0359    0.0000 C   0  0
   10.9673    5.6084    0.0000 C   0  0
   10.2214    5.6084    0.0000 C   0  0
    9.4755    6.0359    0.0000 C   0  0
    8.7296    5.6084    0.0000 C   0  0
    7.9837    6.0359    0.0000 C   0  0
    7.2377    5.6084    0.0000 C   0  0
    6.4918    6.0359    0.0000 C   0  0
    5.7459    5.6084    0.0000 C   0  0
    5.0000    6.0359    0.0000 C   0  0
    5.7459    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020207

> <Synonyms>
LMFA01020207

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020207

> <Canonical_Smiles>
CC(C)CCCCC\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
20725

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.9343    6.0359    0.0000 C   0  0
   17.6744    5.6084    0.0000 O   0  0
   16.9343    6.7203    0.0000 O   0  0
   16.1887    5.6084    0.0000 C   0  0
   15.4428    6.0359    0.0000 C   0  0
   14.6969    5.6084    0.0000 C   0  0
   13.9510    6.0359    0.0000 C   0  0
   13.2051    5.6084    0.0000 C   0  0
   12.4591    6.0359    0.0000 C   0  0
   11.7132    5.6084    0.0000 C   0  0
   10.9673    6.0359    0.0000 C   0  0
   10.2214    6.0359    0.0000 C   0  0
    9.4755    5.6084    0.0000 C   0  0
    8.7296    6.0359    0.0000 C   0  0
    7.9837    6.0359    0.0000 C   0  0
    7.2377    5.6084    0.0000 C   0  0
    6.4918    6.0359    0.0000 C   0  0
    5.7459    5.6084    0.0000 C   0  0
    5.0000    6.0359    0.0000 C   0  0
    5.7459    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020208

> <Synonyms>
LMFA01020208

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020208

> <Canonical_Smiles>
CC(C)CC\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
20726

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.0218    5.4306    0.0000 C   0  0
   17.7673    5.0000    0.0000 O   0  0
   17.0218    6.1200    0.0000 O   0  0
   16.2707    5.0000    0.0000 C   0  0
   15.5193    5.4306    0.0000 C   0  0
   14.7679    5.0000    0.0000 C   0  0
   14.0165    5.4306    0.0000 C   0  0
   13.2652    5.0000    0.0000 C   0  0
   12.5138    5.0000    0.0000 C   0  0
   11.7624    5.4306    0.0000 C   0  0
   11.0110    5.0000    0.0000 C   0  0
   10.2597    5.0000    0.0000 C   0  0
    9.5083    5.4306    0.0000 C   0  0
    8.7569    5.0000    0.0000 C   0  0
    8.0055    5.0000    0.0000 C   0  0
    7.2541    5.4306    0.0000 C   0  0
    6.5028    5.0000    0.0000 C   0  0
    5.7514    5.4306    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7514    6.0433    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020209

> <Synonyms>
LMFA01020209

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020209

> <Canonical_Smiles>
CC(C)CC\C=C/C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
20727

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.1398    6.0195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020210

> <Synonyms>
LMFA01020210

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020210

> <Canonical_Smiles>
CCCCCCCC(C)CCCCCCCCCC(=O)O

> <MMDid>
20728

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020211

> <Synonyms>
LMFA01020211

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020211

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCCC(=O)O

> <MMDid>
20729

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.6713    6.0195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020212

> <Synonyms>
LMFA01020212

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020212

> <Canonical_Smiles>
CCCCCC(C)CCCCCCCCCCCC(=O)O

> <MMDid>
20730

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020213

> <Synonyms>
LMFA01020213

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020213

> <Canonical_Smiles>
CCCCC(C)CCCCCCCCCCCCC(=O)O

> <MMDid>
20731

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   16.0138    6.0195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020214

> <Synonyms>
LMFA01020214

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020214

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20732

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   15.2794    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020215

> <Synonyms>
LMFA01020215

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020215

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C)CCC(=O)O

> <MMDid>
20733

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.5453    6.0195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020216

> <Synonyms>
LMFA01020216

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020216

> <Canonical_Smiles>
CCCCCCCCCCCCCC(C)CCCC(=O)O

> <MMDid>
20734

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.0768    6.0195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020217

> <Synonyms>
LMFA01020217

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020217

> <Canonical_Smiles>
CCCCCCCCCCCC(C)CCCCCC(=O)O

> <MMDid>
20735

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   12.3424    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020218

> <Synonyms>
LMFA01020218

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020218

> <Canonical_Smiles>
CCCCCCCCCCC(C)CCCCCCC(=O)O

> <MMDid>
20736

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6083    6.0195    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020219

> <Synonyms>
LMFA01020219

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020219

> <Canonical_Smiles>
CCCCCCCCCC(C)CCCCCCCC(=O)O

> <MMDid>
20737

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.2000    5.4203    0.0000 C   0  0
   18.9277    5.0000    0.0000 O   0  0
   18.2000    6.0931    0.0000 O   0  0
   17.4670    5.0000    0.0000 C   0  0
   16.7336    5.4203    0.0000 C   0  0
   16.0003    5.0000    0.0000 C   0  0
   15.2669    5.4203    0.0000 C   0  0
   14.5336    5.0000    0.0000 C   0  0
   13.8002    5.4203    0.0000 C   0  0
   13.0669    5.0000    0.0000 C   0  0
   12.3335    5.4203    0.0000 C   0  0
   11.6002    5.0000    0.0000 C   0  0
   10.8668    5.4203    0.0000 C   0  0
   10.1335    5.0000    0.0000 C   0  0
    9.4001    5.4203    0.0000 C   0  0
    8.6668    5.0000    0.0000 C   0  0
    7.9334    5.4203    0.0000 C   0  0
    7.2001    5.0000    0.0000 C   0  0
    6.4667    5.4203    0.0000 C   0  0
    5.7334    5.0000    0.0000 C   0  0
    5.0000    5.4203    0.0000 C   0  0
    6.4667    6.0182    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020220

> <Synonyms>
LMFA01020220

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020220

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20738

> <Molecular_Formula>
C20H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.4608    5.4286    0.0000 C   0  0
   19.2028    5.0000    0.0000 O   0  0
   18.4608    6.1147    0.0000 O   0  0
   17.7133    5.0000    0.0000 C   0  0
   16.9654    5.4286    0.0000 C   0  0
   16.2176    5.0000    0.0000 C   0  0
   15.4697    5.4286    0.0000 C   0  0
   14.7219    5.0000    0.0000 C   0  0
   13.9741    5.4286    0.0000 C   0  0
   13.2262    5.0000    0.0000 C   0  0
   12.4784    5.0000    0.0000 C   0  0
   11.7305    5.4286    0.0000 C   0  0
   10.9827    5.0000    0.0000 C   0  0
   10.2349    5.0000    0.0000 C   0  0
    9.4870    5.4286    0.0000 C   0  0
    8.7392    5.0000    0.0000 C   0  0
    7.9914    5.0000    0.0000 C   0  0
    7.2435    5.4286    0.0000 C   0  0
    6.4957    5.0000    0.0000 C   0  0
    5.7478    5.4286    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7478    6.0384    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020221

> <Synonyms>
LMFA01020221

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020221

> <Canonical_Smiles>
CC(C)CC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
20739

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.5499    6.0454    0.0000 C   0  0
   19.2968    5.6140    0.0000 O   0  0
   18.5499    6.7361    0.0000 O   0  0
   17.7974    5.6140    0.0000 C   0  0
   17.0446    6.0454    0.0000 C   0  0
   16.2918    5.6140    0.0000 C   0  0
   15.5390    6.0454    0.0000 C   0  0
   14.7862    6.0454    0.0000 C   0  0
   14.0334    5.6140    0.0000 C   0  0
   13.2807    6.0454    0.0000 C   0  0
   12.5279    6.0454    0.0000 C   0  0
   11.7751    5.6140    0.0000 C   0  0
   11.0223    6.0454    0.0000 C   0  0
   10.2695    6.0454    0.0000 C   0  0
    9.5167    5.6140    0.0000 C   0  0
    8.7639    6.0454    0.0000 C   0  0
    8.0111    6.0454    0.0000 C   0  0
    7.2584    5.6140    0.0000 C   0  0
    6.5056    6.0454    0.0000 C   0  0
    5.7528    5.6140    0.0000 C   0  0
    5.0000    6.0454    0.0000 C   0  0
    5.7528    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020222

> <Synonyms>
LMFA01020222

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020222

> <Canonical_Smiles>
CC(C)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
20740

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9178    5.4198    0.0000 C   0  0
   19.6447    5.0000    0.0000 O   0  0
   18.9178    6.0919    0.0000 O   0  0
   18.1856    5.0000    0.0000 C   0  0
   17.4531    5.4198    0.0000 C   0  0
   16.7205    5.0000    0.0000 C   0  0
   15.9880    5.4198    0.0000 C   0  0
   15.2555    5.0000    0.0000 C   0  0
   14.5229    5.4198    0.0000 C   0  0
   13.7904    5.0000    0.0000 C   0  0
   13.0579    5.4198    0.0000 C   0  0
   12.3253    5.0000    0.0000 C   0  0
   11.5928    5.4198    0.0000 C   0  0
   10.8603    5.0000    0.0000 C   0  0
   10.1277    5.4198    0.0000 C   0  0
    9.3952    5.0000    0.0000 C   0  0
    8.6627    5.4198    0.0000 C   0  0
    7.9301    5.0000    0.0000 C   0  0
    7.1976    5.4198    0.0000 C   0  0
    6.4651    5.0000    0.0000 C   0  0
    5.7325    5.4198    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7325    6.0171    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020223

> <Synonyms>
LMFA01020223

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020223

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20741

> <Molecular_Formula>
C21H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.31848

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9178    5.4198    0.0000 C   0  0
   19.6447    5.0000    0.0000 O   0  0
   18.9178    6.0919    0.0000 O   0  0
   18.1856    5.0000    0.0000 C   0  0
   17.4531    5.4198    0.0000 C   0  0
   16.7205    5.0000    0.0000 C   0  0
   15.9880    5.4198    0.0000 C   0  0
   15.2555    5.0000    0.0000 C   0  0
   14.5229    5.4198    0.0000 C   0  0
   13.7904    5.0000    0.0000 C   0  0
   13.0579    5.4198    0.0000 C   0  0
   12.3253    5.0000    0.0000 C   0  0
   11.5928    5.4198    0.0000 C   0  0
   10.8603    5.0000    0.0000 C   0  0
   10.1277    5.4198    0.0000 C   0  0
    9.3952    5.0000    0.0000 C   0  0
    8.6627    5.4198    0.0000 C   0  0
    7.9301    5.0000    0.0000 C   0  0
    7.1976    5.4198    0.0000 C   0  0
    6.4651    5.0000    0.0000 C   0  0
    5.7325    5.4198    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7325    6.0171    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020224

> <Synonyms>
LMFA01020224

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020224

> <Canonical_Smiles>
CC(C)CCCCCCCC\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
20742

> <Molecular_Formula>
C21H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.28718

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.0912    6.0300    0.0000 C   0  0
   19.8271    5.6050    0.0000 O   0  0
   19.0912    6.7105    0.0000 O   0  0
   18.3499    5.6050    0.0000 C   0  0
   17.6082    6.0300    0.0000 C   0  0
   16.8665    5.6050    0.0000 C   0  0
   16.1249    6.0300    0.0000 C   0  0
   15.3832    6.0300    0.0000 C   0  0
   14.6416    5.6050    0.0000 C   0  0
   13.8999    6.0300    0.0000 C   0  0
   13.1583    5.6050    0.0000 C   0  0
   12.4166    5.6050    0.0000 C   0  0
   11.6749    6.0300    0.0000 C   0  0
   10.9333    5.6050    0.0000 C   0  0
   10.1916    6.0300    0.0000 C   0  0
    9.4500    5.6050    0.0000 C   0  0
    8.7083    6.0300    0.0000 C   0  0
    7.9666    5.6050    0.0000 C   0  0
    7.2250    6.0300    0.0000 C   0  0
    6.4833    5.6050    0.0000 C   0  0
    5.7417    6.0300    0.0000 C   0  0
    5.0000    5.6050    0.0000 C   0  0
    6.4833    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020225

> <Synonyms>
LMFA01020225

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020225

> <Canonical_Smiles>
CCC(C)CCCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
20743

> <Molecular_Formula>
C21H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.28718

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.0914    5.4250    0.0000 C   0  0
   19.8273    5.0000    0.0000 O   0  0
   19.0914    6.1055    0.0000 O   0  0
   18.3500    5.0000    0.0000 C   0  0
   17.6083    5.4250    0.0000 C   0  0
   16.8667    5.0000    0.0000 C   0  0
   16.1250    5.4250    0.0000 C   0  0
   15.3833    5.4250    0.0000 C   0  0
   14.6417    5.0000    0.0000 C   0  0
   13.9000    5.4250    0.0000 C   0  0
   13.1583    5.0000    0.0000 C   0  0
   12.4167    5.0000    0.0000 C   0  0
   11.6750    5.4250    0.0000 C   0  0
   10.9333    5.0000    0.0000 C   0  0
   10.1917    5.4250    0.0000 C   0  0
    9.4500    5.0000    0.0000 C   0  0
    8.7083    5.4250    0.0000 C   0  0
    7.9667    5.0000    0.0000 C   0  0
    7.2250    5.4250    0.0000 C   0  0
    6.4833    5.0000    0.0000 C   0  0
    5.7417    5.4250    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7417    6.0298    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020226

> <Synonyms>
LMFA01020226

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020226

> <Canonical_Smiles>
CC(C)CCCCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
20744

> <Molecular_Formula>
C21H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6355    5.4194    0.0000 C   0  0
   20.3616    5.0000    0.0000 O   0  0
   19.6355    6.0908    0.0000 O   0  0
   18.9040    5.0000    0.0000 C   0  0
   18.1722    5.4194    0.0000 C   0  0
   17.4404    5.0000    0.0000 C   0  0
   16.7086    5.4194    0.0000 C   0  0
   15.9769    5.0000    0.0000 C   0  0
   15.2451    5.4194    0.0000 C   0  0
   14.5133    5.0000    0.0000 C   0  0
   13.7815    5.4194    0.0000 C   0  0
   13.0497    5.0000    0.0000 C   0  0
   12.3179    5.4194    0.0000 C   0  0
   11.5861    5.0000    0.0000 C   0  0
   10.8543    5.4194    0.0000 C   0  0
   10.1225    5.0000    0.0000 C   0  0
    9.3907    5.4194    0.0000 C   0  0
    8.6590    5.0000    0.0000 C   0  0
    7.9272    5.4194    0.0000 C   0  0
    7.1954    5.0000    0.0000 C   0  0
    6.4636    5.4194    0.0000 C   0  0
    5.7318    5.0000    0.0000 C   0  0
    5.0000    5.4194    0.0000 C   0  0
    6.4636    6.0161    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020227

> <Synonyms>
LMFA01020227

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020227

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20745

> <Molecular_Formula>
C22H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.33413

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6355    5.4194    0.0000 C   0  0
   20.3616    5.0000    0.0000 O   0  0
   19.6355    6.0908    0.0000 O   0  0
   18.9040    5.0000    0.0000 C   0  0
   18.1722    5.4194    0.0000 C   0  0
   17.4404    5.0000    0.0000 C   0  0
   16.7086    5.4194    0.0000 C   0  0
   15.9769    5.0000    0.0000 C   0  0
   15.2451    5.4194    0.0000 C   0  0
   14.5133    5.0000    0.0000 C   0  0
   13.7815    5.4194    0.0000 C   0  0
   13.0497    5.0000    0.0000 C   0  0
   12.3179    5.4194    0.0000 C   0  0
   11.5861    5.0000    0.0000 C   0  0
   10.8543    5.4194    0.0000 C   0  0
   10.1225    5.0000    0.0000 C   0  0
    9.3907    5.4194    0.0000 C   0  0
    8.6590    5.0000    0.0000 C   0  0
    7.9272    5.4194    0.0000 C   0  0
    7.1954    5.0000    0.0000 C   0  0
    6.4636    5.4194    0.0000 C   0  0
    5.7318    5.0000    0.0000 C   0  0
    5.0000    5.4194    0.0000 C   0  0
   18.1722    6.0161    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020228

> <Synonyms>
LMFA01020228

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020228

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20746

> <Molecular_Formula>
C22H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.33413

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.5250    6.0267    0.0000 C   0  0
   21.2585    5.6030    0.0000 O   0  0
   20.5250    6.7050    0.0000 O   0  0
   19.7860    5.6030    0.0000 C   0  0
   19.0467    6.0267    0.0000 C   0  0
   18.3074    5.6030    0.0000 C   0  0
   17.5681    6.0267    0.0000 C   0  0
   16.8288    5.6030    0.0000 C   0  0
   16.0895    6.0267    0.0000 C   0  0
   15.3502    5.6030    0.0000 C   0  0
   14.6109    6.0267    0.0000 C   0  0
   13.8716    5.6030    0.0000 C   0  0
   13.1323    6.0267    0.0000 C   0  0
   12.3930    5.6030    0.0000 C   0  0
   11.6537    6.0267    0.0000 C   0  0
   10.9144    5.6030    0.0000 C   0  0
   10.1751    6.0267    0.0000 C   0  0
    9.4358    5.6030    0.0000 C   0  0
    8.6965    6.0267    0.0000 C   0  0
    7.9572    5.6030    0.0000 C   0  0
    7.2179    6.0267    0.0000 C   0  0
    6.4786    5.6030    0.0000 C   0  0
    5.7393    6.0267    0.0000 C   0  0
    5.0000    5.6030    0.0000 C   0  0
   19.7860    5.0000    0.0000 C   0  0
   18.3074    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
  6 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020229

> <Synonyms>
LMFA01020229

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020229

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)O

> <MMDid>
20747

> <Molecular_Formula>
C24H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.36543

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3530    5.4190    0.0000 C   0  0
   21.0784    5.0000    0.0000 O   0  0
   20.3530    6.0898    0.0000 O   0  0
   19.6222    5.0000    0.0000 C   0  0
   18.8911    5.4190    0.0000 C   0  0
   18.1600    5.0000    0.0000 C   0  0
   17.4289    5.4190    0.0000 C   0  0
   16.6978    5.0000    0.0000 C   0  0
   15.9666    5.4190    0.0000 C   0  0
   15.2355    5.0000    0.0000 C   0  0
   14.5044    5.4190    0.0000 C   0  0
   13.7733    5.0000    0.0000 C   0  0
   13.0422    5.4190    0.0000 C   0  0
   12.3111    5.0000    0.0000 C   0  0
   11.5800    5.4190    0.0000 C   0  0
   10.8489    5.0000    0.0000 C   0  0
   10.1178    5.4190    0.0000 C   0  0
    9.3867    5.0000    0.0000 C   0  0
    8.6555    5.4190    0.0000 C   0  0
    7.9244    5.0000    0.0000 C   0  0
    7.1933    5.4190    0.0000 C   0  0
    6.4622    5.0000    0.0000 C   0  0
    5.7311    5.4190    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7311    6.0151    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020230

> <Synonyms>
LMFA01020230

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020230

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20748

> <Molecular_Formula>
C23H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.34978

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.5253    5.4237    0.0000 C   0  0
   21.2588    5.0000    0.0000 O   0  0
   20.5253    6.1020    0.0000 O   0  0
   19.7863    5.0000    0.0000 C   0  0
   19.0469    5.4237    0.0000 C   0  0
   18.3076    5.0000    0.0000 C   0  0
   17.5683    5.4237    0.0000 C   0  0
   16.8290    5.0000    0.0000 C   0  0
   16.0897    5.4237    0.0000 C   0  0
   15.3504    5.0000    0.0000 C   0  0
   14.6111    5.4237    0.0000 C   0  0
   13.8718    5.0000    0.0000 C   0  0
   13.1324    5.4237    0.0000 C   0  0
   12.3931    5.0000    0.0000 C   0  0
   11.6538    5.4237    0.0000 C   0  0
   10.9145    5.0000    0.0000 C   0  0
   10.1752    5.4237    0.0000 C   0  0
    9.4359    5.0000    0.0000 C   0  0
    8.6966    5.4237    0.0000 C   0  0
    7.9573    5.0000    0.0000 C   0  0
    7.2179    5.4237    0.0000 C   0  0
    6.4786    5.0000    0.0000 C   0  0
    5.7393    5.4237    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   19.0469    6.0265    0.0000 C   0  0
   10.1752    6.0265    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
 17 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020231

> <Synonyms>
LMFA01020231

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020231

> <Canonical_Smiles>
CCCCCCCC(C)CCCCCCCCCCCC(C)CC(=O)O

> <MMDid>
20749

> <Molecular_Formula>
C24H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.36543

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.0704    5.4186    0.0000 C   0  0
   21.7952    5.0000    0.0000 O   0  0
   21.0704    6.0888    0.0000 O   0  0
   20.3402    5.0000    0.0000 C   0  0
   19.6097    5.4186    0.0000 C   0  0
   18.8792    5.0000    0.0000 C   0  0
   18.1487    5.4186    0.0000 C   0  0
   17.4182    5.0000    0.0000 C   0  0
   16.6878    5.4186    0.0000 C   0  0
   15.9573    5.0000    0.0000 C   0  0
   15.2268    5.4186    0.0000 C   0  0
   14.4963    5.0000    0.0000 C   0  0
   13.7658    5.4186    0.0000 C   0  0
   13.0353    5.0000    0.0000 C   0  0
   12.3048    5.4186    0.0000 C   0  0
   11.5744    5.0000    0.0000 C   0  0
   10.8439    5.4186    0.0000 C   0  0
   10.1134    5.0000    0.0000 C   0  0
    9.3829    5.4186    0.0000 C   0  0
    8.6524    5.0000    0.0000 C   0  0
    7.9219    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
    6.4610    6.0143    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020232

> <Synonyms>
LMFA01020232

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020232

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20750

> <Molecular_Formula>
C24H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.36543

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.9637    5.4227    0.0000 C   0  0
   22.6956    5.0000    0.0000 O   0  0
   21.9637    6.0994    0.0000 O   0  0
   21.2265    5.0000    0.0000 C   0  0
   20.4889    5.4227    0.0000 C   0  0
   19.7513    5.0000    0.0000 C   0  0
   19.0138    5.4227    0.0000 C   0  0
   18.2762    5.4227    0.0000 C   0  0
   17.5386    5.0000    0.0000 C   0  0
   16.8011    5.4227    0.0000 C   0  0
   16.0635    5.0000    0.0000 C   0  0
   15.3259    5.0000    0.0000 C   0  0
   14.5884    5.4227    0.0000 C   0  0
   13.8508    5.0000    0.0000 C   0  0
   13.1132    5.4227    0.0000 C   0  0
   12.3757    5.0000    0.0000 C   0  0
   11.6381    5.4227    0.0000 C   0  0
   10.9005    5.0000    0.0000 C   0  0
   10.1630    5.4227    0.0000 C   0  0
    9.4254    5.0000    0.0000 C   0  0
    8.6878    5.4227    0.0000 C   0  0
    7.9503    5.0000    0.0000 C   0  0
    7.2127    5.4227    0.0000 C   0  0
    6.4751    5.0000    0.0000 C   0  0
    5.7376    5.4227    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7376    6.0241    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020233

> <Synonyms>
LMFA01020233

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020233

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
20751

> <Molecular_Formula>
C25H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.34978

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   24.2911    5.9923    0.0000 C   0  0
   25.0000    5.5828    0.0000 O   0  0
   24.2911    6.6478    0.0000 O   0  0
   23.5769    5.5828    0.0000 C   0  0
   22.8624    5.9923    0.0000 C   0  0
   22.1479    5.5828    0.0000 C   0  0
   21.4334    5.9923    0.0000 C   0  0
   20.7189    5.5828    0.0000 C   0  0
   20.0044    5.9923    0.0000 C   0  0
   19.2899    5.5828    0.0000 C   0  0
   18.5754    5.9923    0.0000 C   0  0
   17.8609    5.5828    0.0000 C   0  0
   17.1464    5.9923    0.0000 C   0  0
   16.4319    5.5828    0.0000 C   0  0
   15.7174    5.9923    0.0000 C   0  0
   15.0029    5.5828    0.0000 C   0  0
   14.2884    5.9923    0.0000 C   0  0
   13.5739    5.5828    0.0000 C   0  0
   12.8594    5.9923    0.0000 C   0  0
   12.1449    5.5828    0.0000 C   0  0
   11.4305    5.9923    0.0000 C   0  0
   10.7160    5.5828    0.0000 C   0  0
   10.0015    5.9923    0.0000 C   0  0
    9.2870    5.5828    0.0000 C   0  0
    8.5725    5.9923    0.0000 C   0  0
    7.8580    5.5828    0.0000 C   0  0
    7.1435    5.9923    0.0000 C   0  0
    6.4290    5.5828    0.0000 C   0  0
    5.7145    5.9923    0.0000 C   0  0
    5.0000    5.5828    0.0000 C   0  0
   18.5754    6.5749    0.0000 C   0  0
   17.8609    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 12 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020234

> <Synonyms>
LMFA01020234

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020234

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(C)C(C)CCCCCCCC(=O)O

> <MMDid>
20752

> <Molecular_Formula>
C30H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.45933

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.5484    6.0528    0.0000 C   0  0
   10.3006    5.6184    0.0000 O   0  0
    9.5484    6.7484    0.0000 O   0  0
    8.7906    5.6184    0.0000 C   0  0
    8.0325    6.0528    0.0000 C   0  0
    7.2744    5.6184    0.0000 C   0  0
    6.5162    6.0528    0.0000 C   0  0
    5.7581    5.6184    0.0000 C   0  0
    5.0000    6.0528    0.0000 C   0  0
    5.7581    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020242

> <Synonyms>
LMFA01020242

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020242

> <Canonical_Smiles>
CC(C)CCCCC(=O)O

> <MMDid>
20753

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2754    5.4319    0.0000 C   0  0
   11.0233    5.0000    0.0000 O   0  0
   10.2754    6.1234    0.0000 O   0  0
    9.5221    5.0000    0.0000 C   0  0
    8.7684    5.4319    0.0000 C   0  0
    8.0147    5.0000    0.0000 C   0  0
    7.2610    5.4319    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4319    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7684    6.0465    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020243

> <Synonyms>
LMFA01020243

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020243

> <Canonical_Smiles>
CCCCCC(C)CC(=O)O

> <MMDid>
20754

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2753    6.0466    0.0000 C   0  0
   11.0231    5.6148    0.0000 O   0  0
   10.2753    6.7381    0.0000 O   0  0
    9.5220    5.6148    0.0000 C   0  0
    8.7683    6.0466    0.0000 C   0  0
    8.0146    5.6148    0.0000 C   0  0
    7.2610    6.0466    0.0000 C   0  0
    6.5073    5.6148    0.0000 C   0  0
    5.7537    6.0466    0.0000 C   0  0
    5.0000    5.6148    0.0000 C   0  0
    8.0146    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020244

> <Synonyms>
LMFA01020244

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020244

> <Canonical_Smiles>
CCCCC(C)CCC(=O)O

> <MMDid>
20755

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2754    5.4319    0.0000 C   0  0
   11.0233    5.0000    0.0000 O   0  0
   10.2754    6.1234    0.0000 O   0  0
    9.5221    5.0000    0.0000 C   0  0
    8.7684    5.4319    0.0000 C   0  0
    8.0147    5.0000    0.0000 C   0  0
    7.2610    5.4319    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4319    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2610    6.0465    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020245

> <Synonyms>
LMFA01020245

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020245

> <Canonical_Smiles>
CCCC(C)CCCC(=O)O

> <MMDid>
20756

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0003    5.4298    0.0000 C   0  0
   11.7445    5.0000    0.0000 O   0  0
   11.0003    6.1180    0.0000 O   0  0
   10.2505    5.0000    0.0000 C   0  0
    9.5004    5.4298    0.0000 C   0  0
    8.7504    5.0000    0.0000 C   0  0
    8.0003    5.4298    0.0000 C   0  0
    7.2502    5.0000    0.0000 C   0  0
    6.5001    5.4298    0.0000 C   0  0
    5.7501    5.0000    0.0000 C   0  0
    5.0000    5.4298    0.0000 C   0  0
    6.5001    6.0415    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020246

> <Synonyms>
LMFA01020246

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020246

> <Canonical_Smiles>
CCC(C)CCCCCC(=O)O

> <MMDid>
20757

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0001    6.0416    0.0000 C   0  0
   11.7443    5.6118    0.0000 O   0  0
   11.0001    6.7298    0.0000 O   0  0
   10.2504    5.6118    0.0000 C   0  0
    9.5003    6.0416    0.0000 C   0  0
    8.7503    5.6118    0.0000 C   0  0
    8.0002    6.0416    0.0000 C   0  0
    7.2502    5.6118    0.0000 C   0  0
    6.5001    6.0416    0.0000 C   0  0
    5.7501    5.6118    0.0000 C   0  0
    5.0000    6.0416    0.0000 C   0  0
    5.7501    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020247

> <Synonyms>
LMFA01020247

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020247

> <Canonical_Smiles>
CC(C)CCCCCCC(=O)O

> <MMDid>
20758

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   13.4479    5.4401    0.0000 C   0  0
   14.2099    5.0000    0.0000 O   0  0
   13.4479    6.1448    0.0000 O   0  0
   12.6802    5.0000    0.0000 C   0  0
   11.9122    5.4400    0.0000 C   0  0
   11.1441    5.0000    0.0000 C   0  0
   10.3761    5.4400    0.0000 C   0  0
    9.6081    5.0000    0.0000 C   0  0
    8.8401    5.4400    0.0000 C   0  0
    8.0721    5.0000    0.0000 C   0  0
    7.3041    5.4400    0.0000 C   0  0
    6.5360    5.0000    0.0000 C   0  0
    5.7680    5.4400    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.9122    6.0664    0.0000 C   0  0
    8.8401    6.0664    0.0000 C   0  0
    5.7680    6.0664    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
  9 16  1  0
 13 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020248

> <Synonyms>
LMFA01020248

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020248

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CC(=O)O

> <MMDid>
20759

> <Molecular_Formula>
C15H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   16.4922    5.4391    0.0000 C   0  0
   17.2524    5.0000    0.0000 O   0  0
   16.4922    6.1420    0.0000 O   0  0
   15.7263    5.0000    0.0000 C   0  0
   14.9602    5.4389    0.0000 C   0  0
   14.1940    5.0000    0.0000 C   0  0
   13.4278    5.4389    0.0000 C   0  0
   12.6617    5.0000    0.0000 C   0  0
   11.8955    5.4389    0.0000 C   0  0
   11.1293    5.0000    0.0000 C   0  0
   10.3632    5.4389    0.0000 C   0  0
    9.5970    5.0000    0.0000 C   0  0
    8.8308    5.4389    0.0000 C   0  0
    8.0647    5.0000    0.0000 C   0  0
    7.2985    5.4389    0.0000 C   0  0
    6.5323    5.0000    0.0000 C   0  0
    5.7662    5.4389    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.9602    6.0638    0.0000 C   0  0
   11.8955    6.0638    0.0000 C   0  0
    8.8308    6.0638    0.0000 C   0  0
    5.7662    6.0638    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
  9 20  1  0
 13 21  1  0
 17 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020252

> <Synonyms>
LMFA01020252

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020252

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\C(=O)O)\C

> <MMDid>
20760

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.1000    6.0254    0.0000 C   0  0
   19.8364    5.6001    0.0000 O   0  0
   19.1000    6.7063    0.0000 O   0  0
   18.3582    5.6001    0.0000 C   0  0
   17.6161    6.0253    0.0000 C   0  0
   16.8740    5.6001    0.0000 C   0  0
   16.1319    6.0253    0.0000 C   0  0
   15.3897    6.0253    0.0000 C   0  0
   14.6476    5.6001    0.0000 C   0  0
   13.9055    6.0253    0.0000 C   0  0
   13.1634    6.0253    0.0000 C   0  0
   12.4212    5.6001    0.0000 C   0  0
   11.6791    6.0253    0.0000 C   0  0
   10.9370    5.6001    0.0000 C   0  0
   10.1949    6.0253    0.0000 C   0  0
    9.4527    5.6001    0.0000 C   0  0
    8.7106    6.0253    0.0000 C   0  0
    7.9685    5.6001    0.0000 C   0  0
    7.2264    6.0253    0.0000 C   0  0
    6.4842    5.6001    0.0000 C   0  0
    5.7421    6.0253    0.0000 C   0  0
    5.0000    5.6001    0.0000 C   0  0
   14.2514    5.0213    0.0000 C   0  0
   15.0426    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
  9 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020253

> <Synonyms>
LMFA01020253

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020253

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/C(C)(C)\C=C/CCCC(=O)O

> <MMDid>
20761

> <Molecular_Formula>
C22H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.30283

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.2355    6.0352    0.0000 C   0  0
   19.9789    5.6059    0.0000 O   0  0
   19.2355    6.7227    0.0000 O   0  0
   18.4865    5.6059    0.0000 C   0  0
   17.7373    6.0351    0.0000 C   0  0
   16.9880    5.6059    0.0000 C   0  0
   16.2388    6.0351    0.0000 C   0  0
   15.4895    6.0351    0.0000 C   0  0
   14.7403    5.6059    0.0000 C   0  0
   13.9910    6.0351    0.0000 C   0  0
   13.2418    6.0351    0.0000 C   0  0
   12.4925    5.6059    0.0000 C   0  0
   11.7433    6.0351    0.0000 C   0  0
   10.9940    6.0351    0.0000 C   0  0
   10.2448    5.6059    0.0000 C   0  0
    9.4955    6.0351    0.0000 C   0  0
    8.7463    5.6059    0.0000 C   0  0
    7.9970    6.0351    0.0000 C   0  0
    7.2478    5.6059    0.0000 C   0  0
    6.4985    6.0351    0.0000 C   0  0
    5.7493    5.6059    0.0000 C   0  0
    5.0000    6.0351    0.0000 C   0  0
   14.4050    5.0000    0.0000 C   0  0
   15.0742    5.0215    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
  9 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020254

> <Synonyms>
LMFA01020254

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020254

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C(C)(C)\C=C/CCCC(=O)O

> <MMDid>
20762

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.3687    5.9141    0.0000 C   0  0
   20.1191    5.4808    0.0000 O   0  0
   19.3687    6.6080    0.0000 O   0  0
   18.6127    5.4808    0.0000 C   0  0
   17.8565    5.9140    0.0000 C   0  0
   17.1002    5.4808    0.0000 C   0  0
   16.3439    5.9140    0.0000 C   0  0
   15.5877    5.9140    0.0000 C   0  0
   14.8314    5.4808    0.0000 C   0  0
   14.0752    5.9140    0.0000 C   0  0
   13.3189    5.9140    0.0000 C   0  0
   12.5626    5.4808    0.0000 C   0  0
   11.8064    5.9140    0.0000 C   0  0
   11.0501    5.9140    0.0000 C   0  0
   10.2938    5.4808    0.0000 C   0  0
    9.5376    5.9140    0.0000 C   0  0
    8.7813    5.4808    0.0000 C   0  0
    8.0251    5.9140    0.0000 C   0  0
    7.2688    5.4808    0.0000 C   0  0
    6.5125    5.9140    0.0000 C   0  0
    5.7563    5.4808    0.0000 C   0  0
    5.0000    5.9140    0.0000 C   0  0
   12.2051    5.0000    0.0000 C   0  0
   12.9242    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 12 23  1  0
 12 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020255

> <Synonyms>
LMFA01020255

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020255

> <Canonical_Smiles>
CCCCCCCC\C=C/C(C)(C)\C=C/C\C=C/CCCC(=O)O

> <MMDid>
20763

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   22.6815    6.0232    0.0000 C   0  0
   23.4126    5.6010    0.0000 O   0  0
   22.6815    6.6991    0.0000 O   0  0
   21.9451    5.6010    0.0000 C   0  0
   21.2084    6.0231    0.0000 C   0  0
   20.4716    5.6010    0.0000 C   0  0
   19.7349    6.0231    0.0000 C   0  0
   18.9981    5.6010    0.0000 C   0  0
   18.2614    6.0231    0.0000 C   0  0
   17.5246    5.6010    0.0000 C   0  0
   16.7879    6.0231    0.0000 C   0  0
   16.0512    5.6010    0.0000 C   0  0
   15.3144    6.0231    0.0000 C   0  0
   14.5777    5.6010    0.0000 C   0  0
   13.8409    6.0231    0.0000 C   0  0
   13.1042    5.6010    0.0000 C   0  0
   12.3674    6.0231    0.0000 C   0  0
   11.6307    5.6010    0.0000 C   0  0
   10.8940    6.0231    0.0000 C   0  0
   10.1572    5.6010    0.0000 C   0  0
    9.4205    6.0231    0.0000 C   0  0
    8.6837    5.6010    0.0000 C   0  0
    7.9470    6.0231    0.0000 C   0  0
    7.2102    5.6010    0.0000 C   0  0
    6.4735    6.0231    0.0000 C   0  0
    5.7367    5.6010    0.0000 C   0  0
    5.0000    6.0231    0.0000 C   0  0
   21.9451    5.0000    0.0000 C   0  0
   20.4716    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  4 28  1  0
  6 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020256

> <Synonyms>
LMFA01020256

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020256

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(C)\C=C(/C)\C(=O)O

> <MMDid>
20764

> <Molecular_Formula>
C27H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.39673

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0  1  0  0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7355    6.0373    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020261

> <Synonyms>
LMFA01020261

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020261

> <Canonical_Smiles>
CCCCC[C@@H](C)CCCC(=O)O

> <MMDid>
20765

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1856    6.0069    0.0000 C   0  0
   13.9240    5.5804    0.0000 O   0  0
   13.1856    6.6896    0.0000 O   0  0
   12.4417    5.5804    0.0000 C   0  0  1  0  0  0
   11.6976    6.0068    0.0000 C   0  0
   10.9534    5.5804    0.0000 C   0  0
   10.2092    6.0068    0.0000 C   0  0
    9.4651    5.5804    0.0000 C   0  0
    8.7209    6.0068    0.0000 C   0  0
    7.9767    5.5804    0.0000 C   0  0
    7.2325    6.0068    0.0000 C   0  0
    6.4883    5.5804    0.0000 C   0  0
    5.7442    6.0068    0.0000 C   0  0
    5.0000    5.5804    0.0000 C   0  0
   12.4417    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020262

> <Synonyms>
LMFA01020262

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020262

> <Canonical_Smiles>
CCCCCCCCCC[C@@H](C)C(=O)O

> <MMDid>
20766

> <Molecular_Formula>
C13H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.19328

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   10.8742    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020263

> <Synonyms>
LMFA01020263

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020263

> <Canonical_Smiles>
CCCCCCCCC(=C)CCCCCCCCC(=O)O

> <MMDid>
20767

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.2226    6.0123    0.0000 C   0  0
   23.9458    5.5946    0.0000 O   0  0
   23.2226    6.6811    0.0000 O   0  0
   22.4939    5.5946    0.0000 C   0  0
   21.7650    6.0122    0.0000 C   0  0
   21.0361    5.5946    0.0000 C   0  0
   20.3072    6.0122    0.0000 C   0  0
   19.5783    5.5946    0.0000 C   0  0
   18.8494    6.0122    0.0000 C   0  0
   18.1205    5.5946    0.0000 C   0  0
   17.3915    6.0122    0.0000 C   0  0
   16.6626    5.5946    0.0000 C   0  0
   15.9337    6.0122    0.0000 C   0  0
   15.2048    5.5946    0.0000 C   0  0
   14.4759    6.0122    0.0000 C   0  0
   13.7470    5.5946    0.0000 C   0  0
   13.0181    6.0122    0.0000 C   0  0
   12.2891    5.5946    0.0000 C   0  0
   11.5602    6.0122    0.0000 C   0  0
   10.8313    5.5946    0.0000 C   0  0
   10.1024    6.0122    0.0000 C   0  0
    9.3735    5.5946    0.0000 C   0  0
    8.6446    6.0122    0.0000 C   0  0
    7.9157    5.5946    0.0000 C   0  0
    7.1867    6.0122    0.0000 C   0  0
    6.4578    5.5946    0.0000 C   0  0
    5.7289    6.0122    0.0000 C   0  0
    5.0000    5.5946    0.0000 C   0  0
   22.4939    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020264

> <Synonyms>
LMFA01020264

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020264

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC\C=C(/C)\C(=O)O

> <MMDid>
20768

> <Molecular_Formula>
C27H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.39673

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0  1  0  0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   13.8366    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020265

> <Synonyms>
LMFA01020265

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020265

> <Canonical_Smiles>
CCCCCCCCCCCC[C@@H](C)CCC(=O)O

> <MMDid>
20769

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020266

> <Synonyms>
LMFA01020266

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020266

> <Canonical_Smiles>
CCCCCC\C(=C\CCCCCCCC(=O)O)\C

> <MMDid>
20770

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.1297    5.4252    0.0000 C   0  0
   16.8659    5.0000    0.0000 O   0  0
   16.1297    6.1060    0.0000 O   0  0
   15.3880    5.0000    0.0000 C   0  0
   14.6460    5.4251    0.0000 C   0  0
   13.9040    5.0000    0.0000 C   0  0
   13.1620    5.4251    0.0000 C   0  0
   12.4200    5.0000    0.0000 C   0  0
   11.6780    5.4251    0.0000 C   0  0
   10.9360    5.0000    0.0000 C   0  0
   10.1940    5.0000    0.0000 C   0  0
    9.4520    5.4251    0.0000 C   0  0
    8.7100    5.0000    0.0000 C   0  0
    7.9680    5.4251    0.0000 C   0  0
    7.2260    5.0000    0.0000 C   0  0
    6.4840    5.4251    0.0000 C   0  0  1  0  0  0
    5.7420    5.0000    0.0000 C   0  0
    5.0000    5.4251    0.0000 C   0  0
    6.4840    6.0302    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020267

> <Synonyms>
LMFA01020267

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020267

> <Canonical_Smiles>
CC[C@@H](C)CCCC\C=C/CCCCCCC(=O)O

> <MMDid>
20771

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.1297    5.4252    0.0000 C   0  0
   16.8659    5.0000    0.0000 O   0  0
   16.1297    6.1060    0.0000 O   0  0
   15.3880    5.0000    0.0000 C   0  0
   14.6460    5.4251    0.0000 C   0  0
   13.9040    5.0000    0.0000 C   0  0
   13.1620    5.4251    0.0000 C   0  0
   12.4200    5.0000    0.0000 C   0  0
   11.6780    5.4251    0.0000 C   0  0
   10.9360    5.0000    0.0000 C   0  0
   10.1940    5.0000    0.0000 C   0  0
    9.4520    5.4251    0.0000 C   0  0
    8.7100    5.0000    0.0000 C   0  0
    7.9680    5.4251    0.0000 C   0  0
    7.2260    5.0000    0.0000 C   0  0
    6.4840    5.4251    0.0000 C   0  0  2  0  0  0
    5.7420    5.0000    0.0000 C   0  0
    5.0000    5.4251    0.0000 C   0  0
    6.4840    6.0302    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020268

> <Synonyms>
LMFA01020268

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020268

> <Canonical_Smiles>
CC[C@H](C)CCCC\C=C/CCCCCCC(=O)O

> <MMDid>
20772

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0  1  0  0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   10.8742    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020269

> <Synonyms>
LMFA01020269

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020269

> <Canonical_Smiles>
CCCCCCCC[C@@H](C)CCCCCCCCC(=O)O

> <MMDid>
20773

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2755    6.0467    0.0000 C   0  0
   11.0233    5.6148    0.0000 O   0  0
   10.2755    6.7382    0.0000 O   0  0
    9.5221    5.6148    0.0000 C   0  0
    8.7684    6.0466    0.0000 C   0  0
    8.0148    5.6148    0.0000 C   0  0
    7.2611    6.0466    0.0000 C   0  0
    6.5074    5.6148    0.0000 C   0  0  2  0  0  0
    5.7537    6.0466    0.0000 C   0  0
    5.0000    5.6148    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020270

> <Synonyms>
LMFA01020270

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020270

> <Canonical_Smiles>
CC[C@H](C)CCCCC(=O)O

> <MMDid>
20774

> <Molecular_Formula>
C9H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.13068

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   24.5038    5.2866    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.5038    5.7454    0.0000 O   0  0
   24.0039    5.0000    0.0000 C   0  0
   23.5038    5.2866    0.0000 C   0  0
   23.0037    5.0000    0.0000 C   0  0
   22.5036    5.2866    0.0000 C   0  0
   22.0035    5.0000    0.0000 C   0  0
   21.5034    5.2866    0.0000 C   0  0
   21.0033    5.0000    0.0000 C   0  0
   20.5032    5.2866    0.0000 C   0  0
   20.0031    5.0000    0.0000 C   0  0
   19.5030    5.2866    0.0000 C   0  0
   19.0029    5.0000    0.0000 C   0  0
   18.5028    5.2866    0.0000 C   0  0
   18.0027    5.0000    0.0000 C   0  0
   17.5026    5.2866    0.0000 C   0  0
   17.0025    5.0000    0.0000 C   0  0
   16.5024    5.2866    0.0000 C   0  0
   16.0023    5.0000    0.0000 C   0  0
   15.5022    5.2866    0.0000 C   0  0
   15.0020    5.0000    0.0000 C   0  0
   14.5019    5.2866    0.0000 C   0  0
   14.0018    5.0000    0.0000 C   0  0
   13.5017    5.2866    0.0000 C   0  0
   13.0016    5.0000    0.0000 C   0  0
   12.5015    5.2866    0.0000 C   0  0
   12.0014    5.0000    0.0000 C   0  0
   11.5013    5.2866    0.0000 C   0  0
   11.0012    5.0000    0.0000 C   0  0
   10.5011    5.2866    0.0000 C   0  0
   10.0010    5.0000    0.0000 C   0  0
    9.5009    5.2866    0.0000 C   0  0
    9.0008    5.0000    0.0000 C   0  0
    8.5007    5.2866    0.0000 C   0  0
    8.0006    5.0000    0.0000 C   0  0
    7.5005    5.2866    0.0000 C   0  0
    7.0004    5.0000    0.0000 C   0  0
    6.5003    5.2866    0.0000 C   0  0
    6.0002    5.0000    0.0000 C   0  0
    5.5001    5.2866    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.5017    5.6944    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 25 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020271

> <Synonyms>
LMFA01020271

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020271

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20775

> <Molecular_Formula>
C41H82O2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.63148

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   11.9616    6.2307    0.0000 C   0  0
   12.7292    5.7874    0.0000 O   0  0
   11.9616    6.9404    0.0000 O   0  0
   11.1884    5.7874    0.0000 C   0  0
   10.4149    6.2307    0.0000 C   0  0
    9.6413    5.7874    0.0000 C   0  0
    8.8678    6.2307    0.0000 C   0  0
    8.0942    5.7874    0.0000 C   0  0
    7.3207    6.2307    0.0000 C   0  0
    6.5471    5.7874    0.0000 C   0  0
    5.7736    6.2307    0.0000 C   0  0
    5.0000    5.7874    0.0000 C   0  0
   11.1884    5.1840    0.0000 C   0  0
    9.6413    5.1395    0.0000 C   0  0
    8.0942    5.0710    0.0000 C   0  0
    6.5471    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
 10 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020272

> <Synonyms>
LMFA01020272

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020272

> <Canonical_Smiles>
CCC(C)CC(C)CC(C)CC(C)C(=O)O

> <MMDid>
20776

> <Molecular_Formula>
C14H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.20893

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   24.4162    5.8171    0.0000 C   0  0
   25.0000    5.4799    0.0000 O   0  0
   24.4162    6.3569    0.0000 O   0  0
   23.8281    5.4799    0.0000 C   0  0
   23.2397    5.8171    0.0000 C   0  0
   22.6513    5.4799    0.0000 C   0  0
   22.0629    5.8171    0.0000 C   0  0
   21.4746    5.4799    0.0000 C   0  0
   20.8862    5.8171    0.0000 C   0  0
   20.2978    5.4799    0.0000 C   0  0
   19.7094    5.8171    0.0000 C   0  0
   19.1210    5.4799    0.0000 C   0  0
   18.5327    5.8171    0.0000 C   0  0
   17.9443    5.4799    0.0000 C   0  0
   17.3559    5.8171    0.0000 C   0  0
   16.7675    5.4799    0.0000 C   0  0
   16.1792    5.8171    0.0000 C   0  0
   15.5908    5.4799    0.0000 C   0  0
   15.0024    5.8171    0.0000 C   0  0
   14.4140    5.4799    0.0000 C   0  0
   13.8257    5.8171    0.0000 C   0  0
   13.2373    5.4799    0.0000 C   0  0
   12.6489    5.8171    0.0000 C   0  0
   12.0605    5.4799    0.0000 C   0  0
   11.4721    5.8171    0.0000 C   0  0
   10.8838    5.4799    0.0000 C   0  0
   10.2954    5.8171    0.0000 C   0  0
    9.7070    5.4799    0.0000 C   0  0
    9.1186    5.8171    0.0000 C   0  0
    8.5303    5.4799    0.0000 C   0  0
    7.9419    5.8171    0.0000 C   0  0
    7.3535    5.4799    0.0000 C   0  0
    6.7651    5.8171    0.0000 C   0  0
    6.1768    5.4799    0.0000 C   0  0
    5.5884    5.8171    0.0000 C   0  0
    5.0000    5.4799    0.0000 C   0  0
   23.8281    5.0000    0.0000 C   0  0
   22.6513    5.0000    0.0000 C   0  0
   21.4746    5.0000    0.0000 C   0  0
   20.2978    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
 10 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020273

> <Synonyms>
LMFA01020273

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020273

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)O

> <MMDid>
20777

> <Molecular_Formula>
C38H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.58453

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    5.0000    6.2368    0.0000 C   0  0
    5.7145    5.8273    0.0000 C   0  0
    6.4289    6.2408    0.0000 C   0  0
    7.1433    5.8314    0.0000 C   0  0
    7.8577    6.2451    0.0000 C   0  0
    8.5721    5.8357    0.0000 C   0  0
    9.2866    6.2493    0.0000 C   0  0
   10.0010    5.8398    0.0000 C   0  0
   10.7154    6.2534    0.0000 C   0  0
   11.4298    5.8440    0.0000 C   0  0
   12.1443    6.2576    0.0000 C   0  0
   12.8587    5.8482    0.0000 C   0  0
   13.5731    6.2618    0.0000 C   0  0
   14.2876    5.8523    0.0000 C   0  0
   15.0020    6.2659    0.0000 C   0  0
   14.9979    7.0932    0.0000 O   0  0
   15.7164    5.8523    0.0000 O   0  0
    9.2825    7.0765    0.0000 C   0  0
    5.7103    5.0000    0.0000 C   0  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 15 17  1  0
  8  9  1  0
  4  5  1  0
  7 18  1  0
  9 10  1  0
  2 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01020281

> <Synonyms>
LMFA01020281

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01020281

> <Canonical_Smiles>
CC(C)CCCCC(C)CCCCCCCC(=O)O

> <MMDid>
20778

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030005

> <Synonyms>
LMFA01030005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030005

> <Canonical_Smiles>
CC\C=C\C(=O)O

> <MMDid>
20779

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030006

> <Synonyms>
LMFA01030006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030006

> <Canonical_Smiles>
C\C=C\CC(=O)O

> <MMDid>
20780

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030007

> <Synonyms>
LMFA01030007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030007

> <Canonical_Smiles>
OC(=O)CCC=C

> <MMDid>
20781

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5724    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030009

> <Synonyms>
LMFA01030009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030009

> <Canonical_Smiles>
CC\C=C\CC(=O)O

> <MMDid>
20782

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5724    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030010

> <Synonyms>
LMFA01030010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030010

> <Canonical_Smiles>
C\C=C\CCC(=O)O

> <MMDid>
20783

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5724    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030011

> <Synonyms>
LMFA01030011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030011

> <Canonical_Smiles>
OC(=O)CCCC=C

> <MMDid>
20784

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030012

> <Synonyms>
LMFA01030012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030012

> <Canonical_Smiles>
CCCC\C=C\C(=O)O

> <MMDid>
20785

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030013

> <Synonyms>
LMFA01030013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030013

> <Canonical_Smiles>
CCC\C=C\CC(=O)O

> <MMDid>
20786

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030014

> <Synonyms>
LMFA01030014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030014

> <Canonical_Smiles>
CC\C=C\CCC(=O)O

> <MMDid>
20787

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  2  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030015

> <Synonyms>
LMFA01030015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030015

> <Canonical_Smiles>
C\C=C\CCCC(=O)O

> <MMDid>
20788

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030016

> <Synonyms>
LMFA01030016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030016

> <Canonical_Smiles>
OC(=O)CCCCC=C

> <MMDid>
20789

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.3973    5.0001    0.0000 C   0  0
   10.1118    5.4126    0.0000 C   0  0
   10.8263    5.0001    0.0000 O   0  0
   10.1118    6.2376    0.0000 O   0  0
    8.6829    5.4125    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  5  6  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030019

> <Synonyms>
LMFA01030019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030019

> <Canonical_Smiles>
CCCC\C=C/CC(=O)O

> <MMDid>
20790

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.1432    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 O   0  0
   10.0013    6.2375    0.0000 O   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030020

> <Synonyms>
LMFA01030020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030020

> <Canonical_Smiles>
CCCC\C=C\CC(=O)O

> <MMDid>
20791

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.3973    5.0000    0.0000 C   0  0
   10.1118    5.4126    0.0000 C   0  0
   10.8263    5.0000    0.0000 O   0  0
   10.1118    6.2376    0.0000 O   0  0
    8.6828    5.4124    0.0000 C   0  0
    7.9684    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030021

> <Synonyms>
LMFA01030021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030021

> <Canonical_Smiles>
CCC\C=C/CCC(=O)O

> <MMDid>
20792

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.3973    5.0001    0.0000 C   0  0
   10.1118    5.4126    0.0000 C   0  0
   10.8264    5.0001    0.0000 O   0  0
   10.1118    6.2376    0.0000 O   0  0
    8.6829    5.4125    0.0000 C   0  0
    7.9684    5.0001    0.0000 C   0  0
    7.2540    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  8  1  0
 10  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030022

> <Synonyms>
LMFA01030022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030022

> <Canonical_Smiles>
CC\C=C/CCCC(=O)O

> <MMDid>
20793

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.1432    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 O   0  0
   10.0013    6.2375    0.0000 O   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030023

> <Synonyms>
LMFA01030023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030023

> <Canonical_Smiles>
CC\C=C\CCCC(=O)O

> <MMDid>
20794

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.3972    5.0000    0.0000 C   0  0
   10.1117    5.4126    0.0000 C   0  0
   10.8263    5.0000    0.0000 O   0  0
   10.1117    6.2376    0.0000 O   0  0
    8.6828    5.4124    0.0000 C   0  0
    7.9683    5.0000    0.0000 C   0  0
    7.2539    5.4124    0.0000 C   0  0
    6.5395    5.0000    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030024

> <Synonyms>
LMFA01030024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030024

> <Canonical_Smiles>
C\C=C/CCCCC(=O)O

> <MMDid>
20795

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.1432    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 O   0  0
   10.0013    6.2375    0.0000 O   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030025

> <Synonyms>
LMFA01030025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030025

> <Canonical_Smiles>
C\C=C\CCCCC(=O)O

> <MMDid>
20796

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.1117    5.0000    0.0000 C   0  0
   10.8262    5.4126    0.0000 C   0  0
   11.5408    5.0000    0.0000 O   0  0
   10.8262    6.2375    0.0000 O   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030026

> <Synonyms>
LMFA01030026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030026

> <Canonical_Smiles>
CCCCCC\C=C/C(=O)O

> <MMDid>
20797

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 O   0  0
   10.7158    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030027

> <Synonyms>
LMFA01030027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030027

> <Canonical_Smiles>
CCCCC\C=C\CC(=O)O

> <MMDid>
20798

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 O   0  0
   10.7158    6.2375    0.0000 O   0  0
  1  2  2  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030028

> <Synonyms>
LMFA01030028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030028

> <Canonical_Smiles>
OC(=O)CCCCCCC=C

> <MMDid>
20799

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    5.7143    5.4125    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4302    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030030

> <Synonyms>
LMFA01030030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030030

> <Canonical_Smiles>
CCCCCC\C=C\CC(=O)O

> <MMDid>
20800

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    5.7143    5.4125    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4302    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  1  2  2  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030032

> <Synonyms>
LMFA01030032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030032

> <Canonical_Smiles>
C\C=C\CCCCCCC(=O)O

> <MMDid>
20801

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    5.7143    5.4125    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4302    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030033

> <Synonyms>
LMFA01030033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030033

> <Canonical_Smiles>
OC(=O)CCCCCCCC=C

> <MMDid>
20802

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4124    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030034

> <Synonyms>
LMFA01030034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030034

> <Canonical_Smiles>
CCCCCCCC\C=C\C(=O)O

> <MMDid>
20803

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 O   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4124    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030035

> <Synonyms>
LMFA01030035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030035

> <Canonical_Smiles>
C\C=C\CCCCCCCC(=O)O

> <MMDid>
20804

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030038

> <Synonyms>
LMFA01030038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030038

> <Canonical_Smiles>
CCCCCCC\C=C\CCC(=O)O

> <MMDid>
20805

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030039

> <Synonyms>
LMFA01030039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030039

> <Canonical_Smiles>
CCCCC\C=C\CCCCC(=O)O

> <MMDid>
20806

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030040

> <Synonyms>
LMFA01030040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030040

> <Canonical_Smiles>
CCCC\C=C\CCCCCC(=O)O

> <MMDid>
20807

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030041

> <Synonyms>
LMFA01030041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030041

> <Canonical_Smiles>
CC\C=C\CCCCCCCC(=O)O

> <MMDid>
20808

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030042

> <Synonyms>
LMFA01030042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030042

> <Canonical_Smiles>
C\C=C\CCCCCCCCC(=O)O

> <MMDid>
20809

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4288    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030043

> <Synonyms>
LMFA01030043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030043

> <Canonical_Smiles>
OC(=O)CCCCCCCCCC=C

> <MMDid>
20810

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.1432    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 O   0  0
   13.5737    6.2375    0.0000 O   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030044

> <Synonyms>
LMFA01030044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030044

> <Canonical_Smiles>
CCCCCCCCCC\C=C\C(=O)O

> <MMDid>
20811

> <Molecular_Formula>
C13H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.1432    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 O   0  0
   13.5737    6.2375    0.0000 O   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030045

> <Synonyms>
LMFA01030045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030045

> <Canonical_Smiles>
C\C=C\CCCCCCCCCC(=O)O

> <MMDid>
20812

> <Molecular_Formula>
C13H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.1432    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 O   0  0
   13.5737    6.2375    0.0000 O   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030046

> <Synonyms>
LMFA01030046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030046

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC=C

> <MMDid>
20813

> <Molecular_Formula>
C13H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    9.3972    5.0000    0.0000 C   0  0
   10.1117    5.4125    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2552    5.0000    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6842    5.0000    0.0000 C   0  0
   14.3987    5.4125    0.0000 C   0  0
   15.1132    5.0000    0.0000 O   0  0
   14.3987    6.2375    0.0000 O   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  1 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030050

> <Synonyms>
LMFA01030050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030050

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCC(=O)O

> <MMDid>
20814

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 O   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030052

> <Synonyms>
LMFA01030052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030052

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
20815

> <Molecular_Formula>
C15H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.20893

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 O   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030053

> <Synonyms>
LMFA01030053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030053

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCC=C

> <MMDid>
20816

> <Molecular_Formula>
C15H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030055

> <Synonyms>
LMFA01030055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030055

> <Canonical_Smiles>
CCCCCCCCC\C=C\CCCCC(=O)O

> <MMDid>
20817

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   10.1115    5.4125    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.2550    5.0000    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8275    5.4125    0.0000 C   0  0
   16.5420    5.0000    0.0000 O   0  0
   15.8275    6.2375    0.0000 O   0  0
    9.3972    5.0001    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4126    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4126    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030058

> <Synonyms>
LMFA01030058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030058

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCC(=O)O

> <MMDid>
20818

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.0011    5.0000    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   12.1446    5.4125    0.0000 C   0  0
   12.8591    5.0000    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2881    5.0000    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1461    5.0000    0.0000 O   0  0
   16.4316    6.2375    0.0000 O   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030059

> <Synonyms>
LMFA01030059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030059

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
20819

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   11.5406    5.0000    0.0000 C   0  0
   10.8261    5.4125    0.0000 C   0  0
   12.2551    5.4125    0.0000 C   0  0
   12.9696    5.0000    0.0000 C   0  0
   13.6841    5.4125    0.0000 C   0  0
   14.3986    5.0000    0.0000 C   0  0
   15.1131    5.4125    0.0000 C   0  0
   15.8276    5.0000    0.0000 C   0  0
   16.5421    5.4125    0.0000 C   0  0
   17.2566    5.0000    0.0000 O   0  0
   16.5421    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030060

> <Synonyms>
LMFA01030060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030060

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
20820

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4126    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   15.7169    5.0000    0.0000 C   0  0
   15.0025    5.4125    0.0000 C   0  0
   14.2881    5.0000    0.0000 C   0  0
   13.5735    5.4125    0.0000 C   0  0
   12.8591    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030061

> <Synonyms>
LMFA01030061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030061

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C/C(=O)O

> <MMDid>
20821

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030062

> <Synonyms>
LMFA01030062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030062

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
20822

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030063

> <Synonyms>
LMFA01030063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030063

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\CC(=O)O

> <MMDid>
20823

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030064

> <Synonyms>
LMFA01030064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030064

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\CCC(=O)O

> <MMDid>
20824

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030065

> <Synonyms>
LMFA01030065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030065

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\CCCC(=O)O

> <MMDid>
20825

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030067

> <Synonyms>
LMFA01030067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030067

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\CCCCC(=O)O

> <MMDid>
20826

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.9694    5.4125    0.0000 C   0  0
   13.6839    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
  1 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030068

> <Synonyms>
LMFA01030068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030068

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCC(=O)O

> <MMDid>
20827

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030069

> <Synonyms>
LMFA01030069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030069

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CCCCCC(=O)O

> <MMDid>
20828

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.9694    5.4125    0.0000 C   0  0
   13.6839    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   12.2550    5.0001    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
 10  1  1  0
 10 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030070

> <Synonyms>
LMFA01030070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030070

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCCCCCC(=O)O

> <MMDid>
20829

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030071

> <Synonyms>
LMFA01030071

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030071

> <Canonical_Smiles>
CCCCCCCCC\C=C\CCCCCCC(=O)O

> <MMDid>
20830

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.9694    5.4125    0.0000 C   0  0
   13.6839    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   12.2549    5.0001    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   10.8261    5.0001    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1434    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030074

> <Synonyms>
LMFA01030074

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030074

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCCC(=O)O

> <MMDid>
20831

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.9694    5.4125    0.0000 C   0  0
   13.6839    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   12.2549    5.0001    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   10.8261    5.0001    0.0000 C   0  0
   10.1117    5.4125    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1434    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01030076
DB04801

> <Synonyms>
LMFA01030076
(11E)-OCTADEC-11-ENOIC ACID

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01030076

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)O

> <MMDid>
20832

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.9694    5.4125    0.0000 C   0  0
   13.6839    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   12.2549    5.0001    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   10.8261    5.0001    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3973    5.0001    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1434    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030078

> <Synonyms>
LMFA01030078

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030078

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCCCC(=O)O

> <MMDid>
20833

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030079

> <Synonyms>
LMFA01030079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030079

> <Canonical_Smiles>
CCCCC\C=C\CCCCCCCCCCC(=O)O

> <MMDid>
20834

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030080

> <Synonyms>
LMFA01030080

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030080

> <Canonical_Smiles>
CC\C=C\CCCCCCCCCCCCCC(=O)O

> <MMDid>
20835

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030081

> <Synonyms>
LMFA01030081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030081

> <Canonical_Smiles>
C\C=C\CCCCCCCCCCCCCCC(=O)O

> <MMDid>
20836

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.2549    5.0000    0.0000 C   0  0
   13.6839    5.0000    0.0000 C   0  0
   12.9694    5.4125    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2564    5.4125    0.0000 C   0  0
   17.9709    5.0000    0.0000 C   0  0
   18.6854    5.4125    0.0000 C   0  0
   19.3999    5.0000    0.0000 O   0  0
   18.6854    6.2375    0.0000 O   0  0
   11.5405    5.4125    0.0000 C   0  0
   10.8260    5.0000    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.9683    5.0000    0.0000 C   0  0
    7.2539    5.4125    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030082

> <Synonyms>
LMFA01030082

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030082

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20837

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   11.4300    5.0000    0.0000 C   0  0
   12.8590    5.0000    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2880    5.0000    0.0000 C   0  0
   15.0025    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1460    5.0000    0.0000 C   0  0
   17.8606    5.4125    0.0000 C   0  0
   18.5751    5.0000    0.0000 O   0  0
   17.8606    6.2375    0.0000 O   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030083

> <Synonyms>
LMFA01030083

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\C(=O)O

> <MMDid>
20838

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   13.6839    5.0000    0.0000 C   0  0
   12.9694    5.4125    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2564    5.4125    0.0000 C   0  0
   17.9709    5.0000    0.0000 C   0  0
   18.6854    5.4125    0.0000 C   0  0
   19.3999    5.0000    0.0000 O   0  0
   18.6854    6.2375    0.0000 O   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030084

> <Synonyms>
LMFA01030084

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030084

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
20839

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   13.6838    5.0000    0.0000 C   0  0
   12.9693    5.4125    0.0000 C   0  0
   14.3983    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8273    5.4125    0.0000 C   0  0
   16.5418    5.0000    0.0000 C   0  0
   17.2563    5.4125    0.0000 C   0  0
   17.9709    5.0000    0.0000 C   0  0
   18.6853    5.4125    0.0000 C   0  0
   19.3998    5.0000    0.0000 O   0  0
   18.6853    6.2375    0.0000 O   0  0
   12.2549    5.0001    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030085

> <Synonyms>
LMFA01030085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030085

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O

> <MMDid>
20840

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030086

> <Synonyms>
LMFA01030086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030086

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCC(=O)O

> <MMDid>
20841

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   13.6837    5.0000    0.0000 C   0  0
   12.9692    5.4125    0.0000 C   0  0
   14.3982    5.4125    0.0000 C   0  0
   15.1127    5.0000    0.0000 C   0  0
   15.8272    5.4125    0.0000 C   0  0
   16.5417    5.0000    0.0000 C   0  0
   17.2563    5.4125    0.0000 C   0  0
   17.9708    5.0000    0.0000 C   0  0
   18.6852    5.4125    0.0000 C   0  0
   19.3998    5.0000    0.0000 O   0  0
   18.6852    6.2375    0.0000 O   0  0
   12.2548    5.0001    0.0000 C   0  0
   11.5404    5.4125    0.0000 C   0  0
   10.8260    5.0001    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0001    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030087

> <Synonyms>
LMFA01030087

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030087

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCCCCCC(=O)O

> <MMDid>
20842

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1434    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4303    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8593    6.6500    0.0000 C   0  0
   13.5738    6.2375    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
   14.2883    7.4749    0.0000 O   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 24 20  1  0
 25 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030091

> <Synonyms>
LMFA01030091

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030091

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCCC=C

> <MMDid>
20843

> <Molecular_Formula>
C23H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.33413

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5725    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0015    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2375    0.0000 O   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8591    5.0001    0.0000 C   0  0
   12.8594    7.4749    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  1  0
 24 23  1  0
 25 24  1  0
 15 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030093

> <Synonyms>
LMFA01030093

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030093

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCCCC(=O)O

> <MMDid>
20844

> <Molecular_Formula>
C24H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.34978

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5725    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0015    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   15.0028    6.2375    0.0000 O   0  0
   14.2883    7.4750    0.0000 O   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8591    5.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 24 20  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030094

> <Synonyms>
LMFA01030094

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030094

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
20845

> <Molecular_Formula>
C26H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.38108

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0015    6.6501    0.0000 C   0  0
   10.7160    6.2376    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1450    6.2376    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5740    6.2376    0.0000 C   0  0
   14.2885    6.6500    0.0000 C   0  0
   15.0029    6.2376    0.0000 O   0  0
   14.2885    7.4750    0.0000 O   0  0
    7.2540    5.4125    0.0000 C   0  0
    7.9684    5.0001    0.0000 C   0  0
    8.6828    5.4125    0.0000 C   0  0
    9.3973    5.0001    0.0000 C   0  0
   10.1117    5.4125    0.0000 C   0  0
   10.8262    5.0001    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.2550    5.0001    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 17 19  2  0
  4 20  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030095

> <Synonyms>
LMFA01030095

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030095

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20846

> <Molecular_Formula>
C26H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.38108

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2375    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2375    0.0000 C   0  0
   10.0015    6.6501    0.0000 C   0  0
   10.7160    6.2375    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1450    6.2375    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5740    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
   14.2884    6.6500    0.0000 C   0  0
   15.0029    6.2375    0.0000 O   0  0
   14.2884    7.4750    0.0000 O   0  0
    8.6829    5.4125    0.0000 C   0  0
    9.3974    5.0001    0.0000 C   0  0
   10.1118    5.4125    0.0000 C   0  0
   10.8263    5.0001    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2552    5.0001    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0001    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 16  1  0
 20 19  1  0
 19 21  2  0
 18 22  2  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030096

> <Synonyms>
LMFA01030096

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030096

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20847

> <Molecular_Formula>
C28H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.41238

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2375    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    9.2870    6.2375    0.0000 C   0  0
   10.0015    6.6501    0.0000 C   0  0
   10.7160    6.2375    0.0000 C   0  0
   11.4305    6.6501    0.0000 C   0  0
   12.1450    6.2375    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5739    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2870    5.4125    0.0000 C   0  0
   14.2884    6.6500    0.0000 C   0  0
   15.0028    6.2375    0.0000 O   0  0
   14.2884    7.4750    0.0000 O   0  0
   10.1119    5.4125    0.0000 C   0  0
   10.8264    5.0001    0.0000 C   0  0
   11.5408    5.4125    0.0000 C   0  0
   12.2553    5.0001    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6841    5.0001    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1130    5.0001    0.0000 C   0  0
   15.8275    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030097

> <Synonyms>
LMFA01030097

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030097

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20848

> <Molecular_Formula>
C30H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.44368

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5726    6.6501    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0015    6.6501    0.0000 C   0  0
   10.7161    6.2376    0.0000 C   0  0
   11.4306    6.6501    0.0000 C   0  0
   12.1451    6.2376    0.0000 C   0  0
   12.8595    6.6501    0.0000 C   0  0
   13.5741    6.2376    0.0000 C   0  0
   14.2885    6.6501    0.0000 C   0  0
   15.0029    6.2376    0.0000 C   0  0
   15.7174    6.6501    0.0000 C   0  0
   16.4319    6.2376    0.0000 C   0  0
   17.1464    6.6501    0.0000 C   0  0
   17.8608    6.2376    0.0000 C   0  0
   18.5752    6.6501    0.0000 C   0  0
   18.5752    7.4750    0.0000 O   0  0
   19.2897    6.2376    0.0000 O   0  0
    7.2540    5.4125    0.0000 C   0  0
    7.9684    5.0001    0.0000 C   0  0
    8.6829    5.4125    0.0000 C   0  0
    9.3974    5.0001    0.0000 C   0  0
   10.1118    5.4125    0.0000 C   0  0
   10.8262    5.0001    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2551    5.0001    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  2  0
 23 25  1  0
  4 26  2  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030098

> <Synonyms>
LMFA01030098

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030098

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20849

> <Molecular_Formula>
C32H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.47498

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 O   0  0
    7.8579    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030099

> <Synonyms>
LMFA01030099

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030099

> <Canonical_Smiles>
OC(=O)\C=C\C=C

> <MMDid>
20850

> <Molecular_Formula>
C5H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.03678

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5724    6.2375    0.0000 O   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  1  0
M  END
> <Source>
LipidMaps
KEGG_Drug

> <Source_Id>
LMFA01030100
D05892

> <Synonyms>
LMFA01030100
Sorbic acid (NF)

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01030100

> <Canonical_Smiles>
C\C=C\C=C\C(=O)O

> <MMDid>
20851

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.9367    5.0000    0.0000 C   0  0
   11.6512    5.4126    0.0000 C   0  0
   12.3658    5.0000    0.0000 O   0  0
   11.6512    6.2375    0.0000 O   0  0
   10.1117    5.0000    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030101

> <Synonyms>
LMFA01030101

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030101

> <Canonical_Smiles>
CCCCC\C=C/C=C\C(=O)O

> <MMDid>
20852

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.8262    5.0000    0.0000 C   0  0
   11.5407    5.4126    0.0000 C   0  0
   12.2552    5.0000    0.0000 O   0  0
   11.5407    6.2375    0.0000 O   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  5  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030102

> <Synonyms>
LMFA01030102

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030102

> <Canonical_Smiles>
CCCCC\C=C\C=C/C(=O)O

> <MMDid>
20853

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.8262    5.0000    0.0000 C   0  0
   11.5407    5.4126    0.0000 C   0  0
   12.2552    5.0000    0.0000 O   0  0
   11.5407    6.2376    0.0000 O   0  0
   10.1118    5.4124    0.0000 C   0  0
    9.3974    5.0000    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030103

> <Synonyms>
LMFA01030103

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030103

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(=O)O

> <MMDid>
20854

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 O   0  0
   11.4303    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030104

> <Synonyms>
LMFA01030104

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030104

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(=O)O

> <MMDid>
20855

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.9367    5.0000    0.0000 C   0  0
   11.6512    5.4126    0.0000 C   0  0
   12.3658    5.0000    0.0000 O   0  0
   11.6512    6.2375    0.0000 O   0  0
   10.1117    5.0000    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.6828    5.0000    0.0000 C   0  0
    7.9684    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030105

> <Synonyms>
LMFA01030105

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030105

> <Canonical_Smiles>
CCC\C=C/CC\C=C/C(=O)O

> <MMDid>
20856

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    7.9683    5.0000    0.0000 C   0  0
    8.6828    5.4125    0.0000 C   0  0
    9.3973    5.0000    0.0000 C   0  0
   10.1118    5.4125    0.0000 C   0  0
   10.8263    5.0000    0.0000 C   0  0
   11.5408    5.4125    0.0000 C   0  0
   12.2553    5.0000    0.0000 O   0  0
   11.5408    6.2375    0.0000 O   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  1  9  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030106

> <Synonyms>
LMFA01030106

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030106

> <Canonical_Smiles>
CCC\C=C/CC\C=C\C(=O)O

> <MMDid>
20857

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 O   0  0
   11.4303    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030107

> <Synonyms>
LMFA01030107

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030107

> <Canonical_Smiles>
CCC\C=C\CC\C=C\C(=O)O

> <MMDid>
20858

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 O   0  0
   11.4303    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030108

> <Synonyms>
LMFA01030108

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030108

> <Canonical_Smiles>
CCC\C=C\C=C\CCC(=O)O

> <MMDid>
20859

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030109

> <Synonyms>
LMFA01030109

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030109

> <Canonical_Smiles>
CCC\C=C\C\C=C\CCCCCCCC(=O)O

> <MMDid>
20860

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   14.5089    5.4125    0.0000 C   0  0
   15.2234    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6525    5.0000    0.0000 C   0  0
   17.3670    5.4125    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   17.3670    6.2375    0.0000 O   0  0
   13.6840    5.4125    0.0000 C   0  0
   12.9695    5.0001    0.0000 C   0  0
   12.2550    5.4125    0.0000 C   0  0
   11.5406    5.0001    0.0000 C   0  0
   10.8262    5.4125    0.0000 C   0  0
   10.1117    5.0001    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030110

> <Synonyms>
LMFA01030110

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030110

> <Canonical_Smiles>
CCCCC\C=C/CCCCC\C=C/CCCC(=O)O

> <MMDid>
20861

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   13.5734    5.4125    0.0000 C   0  0
   12.8590    5.0001    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0012    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1434    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  1  8  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030111

> <Synonyms>
LMFA01030111

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030111

> <Canonical_Smiles>
CCCCC\C=C\CCCCC\C=C/CCCC(=O)O

> <MMDid>
20862

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2550    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030112

> <Synonyms>
LMFA01030112

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030112

> <Canonical_Smiles>
CCCCC\C=C/CCCCC\C=C\CCCC(=O)O

> <MMDid>
20863

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030113

> <Synonyms>
LMFA01030113

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030113

> <Canonical_Smiles>
CCCCC\C=C\CCCCC\C=C\CCCC(=O)O

> <MMDid>
20864

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030114

> <Synonyms>
LMFA01030114

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030114

> <Canonical_Smiles>
CCCCCCCCC\C=C\C=C\CCCCC(=O)O

> <MMDid>
20865

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030115

> <Synonyms>
LMFA01030115

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030115

> <Canonical_Smiles>
CCCCCCC\C=C\C=C\CCCCCCC(=O)O

> <MMDid>
20866

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.3655    5.0000    0.0000 C   0  0
   13.0800    5.4125    0.0000 C   0  0
   13.7945    5.0000    0.0000 C   0  0
   14.5090    5.4125    0.0000 C   0  0
   15.2235    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6525    5.0000    0.0000 C   0  0
   17.3670    5.4125    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   17.3670    6.2375    0.0000 O   0  0
   11.5405    5.0000    0.0000 C   0  0
   10.8260    5.4125    0.0000 C   0  0
   10.1116    5.0000    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  1 11  2  0
 12 11  1  0
 13 12  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030116

> <Synonyms>
LMFA01030116

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030116

> <Canonical_Smiles>
CCCCCC\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
20867

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.3655    5.0000    0.0000 C   0  0
   13.0800    5.4125    0.0000 C   0  0
   13.7945    5.0000    0.0000 C   0  0
   14.5090    5.4125    0.0000 C   0  0
   15.2235    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6525    5.0000    0.0000 C   0  0
   17.3670    5.4125    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   17.3670    6.2375    0.0000 O   0  0
   10.8260    5.4125    0.0000 C   0  0
   10.1116    5.0000    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6511    5.4124    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
  1 20  1  0
 20 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030117

> <Synonyms>
LMFA01030117

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030117

> <Canonical_Smiles>
CCCCCC\C=C/C=C\CCCCCCCC(=O)O

> <MMDid>
20868

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.2550    5.0000    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.9694    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2564    5.4125    0.0000 C   0  0
   17.9709    5.0000    0.0000 O   0  0
   17.2564    6.2375    0.0000 O   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0010    5.0001    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030121

> <Synonyms>
LMFA01030121

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030121

> <Canonical_Smiles>
CCCCC\C=C\C\C=C/CCCCCCCC(=O)O

> <MMDid>
20869

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.2550    5.0000    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.9694    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2564    5.4125    0.0000 C   0  0
   17.9709    5.0000    0.0000 O   0  0
   17.2564    6.2375    0.0000 O   0  0
   10.8260    5.0001    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0001    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 12  2  2  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030122

> <Synonyms>
LMFA01030122

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030122

> <Canonical_Smiles>
CCCCC\C=C/C\C=C\CCCCCCCC(=O)O

> <MMDid>
20870

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.9367    5.0001    0.0000 C   0  0
   12.3657    5.0001    0.0000 C   0  0
   11.6512    5.4126    0.0000 C   0  0
   13.0802    5.4126    0.0000 C   0  0
   13.7947    5.0001    0.0000 C   0  0
   14.5092    5.4126    0.0000 C   0  0
   15.2236    5.0001    0.0000 C   0  0
   15.9382    5.4126    0.0000 C   0  0
   16.6526    5.0001    0.0000 C   0  0
   17.3671    5.4126    0.0000 C   0  0
   18.0816    5.0001    0.0000 O   0  0
   17.3671    6.2376    0.0000 O   0  0
   10.1118    5.0001    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030124

> <Synonyms>
LMFA01030124

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030124

> <Canonical_Smiles>
CCCCC\C=C/C=C\CCCCCCCCC(=O)O

> <MMDid>
20871

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01030125
DB04746

> <Synonyms>
LMFA01030125
(10E,12Z)-octadeca-10,12-dienoic acid

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01030125

> <Canonical_Smiles>
CCCCC\C=C/C=C/CCCCCCCCC(=O)O

> <MMDid>
20872

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030126

> <Synonyms>
LMFA01030126

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030126

> <Canonical_Smiles>
CCCCC\C=C\C=C\CCCCCCCCC(=O)O

> <MMDid>
20873

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.9366    5.0000    0.0000 C   0  0
   12.3656    5.0000    0.0000 C   0  0
   11.6511    5.4125    0.0000 C   0  0
   13.0801    5.4125    0.0000 C   0  0
   13.7946    5.0000    0.0000 C   0  0
   14.5091    5.4125    0.0000 C   0  0
   15.2236    5.0000    0.0000 C   0  0
   15.9381    5.4125    0.0000 C   0  0
   16.6526    5.0000    0.0000 C   0  0
   17.3671    5.4125    0.0000 C   0  0
   18.0816    5.0000    0.0000 O   0  0
   17.3671    6.2375    0.0000 O   0  0
   10.1116    5.0000    0.0000 C   0  0
    9.3972    5.4125    0.0000 C   0  0
    8.6827    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  2  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030127

> <Synonyms>
LMFA01030127

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030127

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCCC(=O)O

> <MMDid>
20874

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.8260    5.0000    0.0000 C   0  0
   12.2550    5.0000    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8275    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.9683    5.0000    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030128

> <Synonyms>
LMFA01030128

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030128

> <Canonical_Smiles>
CCC\C=C/C\C=C\CCCCCCCCCC(=O)O

> <MMDid>
20875

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   11.6511    5.0000    0.0000 C   0  0
   13.0800    5.0000    0.0000 C   0  0
   12.3655    5.4125    0.0000 C   0  0
   13.7946    5.4125    0.0000 C   0  0
   14.5091    5.0000    0.0000 C   0  0
   15.2235    5.4125    0.0000 C   0  0
   15.9381    5.0000    0.0000 C   0  0
   16.6526    5.4125    0.0000 C   0  0
   17.3671    5.0000    0.0000 C   0  0
   18.0816    5.4125    0.0000 C   0  0
   18.7961    5.0000    0.0000 O   0  0
   18.0816    6.2375    0.0000 O   0  0
   10.8261    5.0000    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  2  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030129

> <Synonyms>
LMFA01030129

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030129

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCC(=O)O

> <MMDid>
20876

> <Molecular_Formula>
C19H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030130

> <Synonyms>
LMFA01030130

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030130

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)O

> <MMDid>
20877

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    7.1433    6.6500    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2374    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2374    0.0000 C   0  0
   14.2885    6.6500    0.0000 C   0  0
   15.0030    6.2374    0.0000 C   0  0
   15.7174    6.6499    0.0000 C   0  0
   16.4319    6.2374    0.0000 O   0  0
   15.7174    7.4749    0.0000 O   0  0
    5.7144    6.6499    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    6.4288    5.4125    0.0000 C   0  0
    7.1432    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    8.5721    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030131

> <Synonyms>
LMFA01030131

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030131

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCC\C=C\CCCC(=O)O

> <MMDid>
20878

> <Molecular_Formula>
C22H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.30283

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7155    6.2374    0.0000 C   0  0
   12.1445    6.2374    0.0000 C   0  0
   11.4300    6.6500    0.0000 C   0  0
   12.8590    6.6500    0.0000 C   0  0
   13.5735    6.2374    0.0000 C   0  0
   14.2880    6.6500    0.0000 C   0  0
   15.0025    6.2374    0.0000 C   0  0
   15.7170    6.6500    0.0000 C   0  0
   16.4315    6.2374    0.0000 C   0  0
   17.1460    6.6500    0.0000 C   0  0
   17.8605    6.2374    0.0000 O   0  0
   17.1460    7.4750    0.0000 O   0  0
   10.0011    6.6499    0.0000 C   0  0
    9.2866    6.2374    0.0000 C   0  0
    8.5722    6.6499    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    6.6499    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    6.6499    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030132

> <Synonyms>
LMFA01030132

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030132

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCCCCCC(=O)O

> <MMDid>
20879

> <Molecular_Formula>
C22H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.30283

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5725    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0015    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   15.0028    6.2375    0.0000 O   0  0
   14.2883    7.4750    0.0000 O   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8591    5.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  2  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 24 20  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030133

> <Synonyms>
LMFA01030133

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030133

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
20880

> <Molecular_Formula>
C26H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.36543

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030134

> <Synonyms>
LMFA01030134

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030134

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\CCC(=O)O

> <MMDid>
20881

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030135

> <Synonyms>
LMFA01030135

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030135

> <Canonical_Smiles>
CCCC\C=C\C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
20882

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030136

> <Synonyms>
LMFA01030136

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030136

> <Canonical_Smiles>
CCC\C=C\C\C=C\C\C=C\CCCCC(=O)O

> <MMDid>
20883

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030137

> <Synonyms>
LMFA01030137

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030137

> <Canonical_Smiles>
C\C=C\CC\C=C\CC\C=C\CCCCC(=O)O

> <MMDid>
20884

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030138

> <Synonyms>
LMFA01030138

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030138

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCCCC(=O)O

> <MMDid>
20885

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030139

> <Synonyms>
LMFA01030139

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030139

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C\C\C=C\CC=C

> <MMDid>
20886

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.3655    5.0000    0.0000 C   0  0
   11.6510    5.4125    0.0000 C   0  0
   13.0800    5.4125    0.0000 C   0  0
   13.7945    5.0000    0.0000 C   0  0
   14.5090    5.4125    0.0000 C   0  0
   15.2235    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6525    5.0000    0.0000 C   0  0
   17.3670    5.4125    0.0000 C   0  0
   18.0814    5.0000    0.0000 O   0  0
   17.3670    6.2375    0.0000 O   0  0
   10.8260    5.4125    0.0000 C   0  0
   10.1116    5.0001    0.0000 C   0  0
    9.3972    5.4125    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030140

> <Synonyms>
LMFA01030140

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030140

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCC\C=C\CC(=O)O

> <MMDid>
20887

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030142

> <Synonyms>
LMFA01030142

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030142

> <Canonical_Smiles>
CCC\C=C\CC\C=C\CC\C=C\CCCCC(=O)O

> <MMDid>
20888

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.3655    5.0000    0.0000 C   0  0
   13.0800    5.4125    0.0000 C   0  0
   13.7945    5.0000    0.0000 C   0  0
   14.5090    5.4125    0.0000 C   0  0
   15.2235    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6525    5.0000    0.0000 C   0  0
   17.3670    5.4125    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   17.3670    6.2375    0.0000 O   0  0
   11.5405    5.0000    0.0000 C   0  0
   10.8260    5.4125    0.0000 C   0  0
   10.1116    5.0000    0.0000 C   0  0
    9.3972    5.4125    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  1 11  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030143

> <Synonyms>
LMFA01030143

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030143

> <Canonical_Smiles>
CCCCC\C=C/C=C/C=C\CCCCCCC(=O)O

> <MMDid>
20889

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030144

> <Synonyms>
LMFA01030144

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030144

> <Canonical_Smiles>
CCCCC\C=C/C=C/C=C/CCCCCCC(=O)O

> <MMDid>
20890

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030145

> <Synonyms>
LMFA01030145

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030145

> <Canonical_Smiles>
CCCCC\C=C\C=C\C=C\CCCCCCC(=O)O

> <MMDid>
20891

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030148

> <Synonyms>
LMFA01030148

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030148

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
20892

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030151

> <Synonyms>
LMFA01030151

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030151

> <Canonical_Smiles>
CCC\C=C\C=C\C\C=C\CCCCCCCC(=O)O

> <MMDid>
20893

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030154

> <Synonyms>
LMFA01030154

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030154

> <Canonical_Smiles>
CCC\C=C\C=C\C=C\CCCCCCCCC(=O)O

> <MMDid>
20894

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030156

> <Synonyms>
LMFA01030156

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030156

> <Canonical_Smiles>
CC\C=C\C\C=C\C=C\CCCCCCCCC(=O)O

> <MMDid>
20895

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030157

> <Synonyms>
LMFA01030157

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030157

> <Canonical_Smiles>
CCCCCCCC\C=C\C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
20896

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030159

> <Synonyms>
LMFA01030159

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030159

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCCCCCCCC(=O)O

> <MMDid>
20897

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    6.4289    6.2374    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    7.1433    6.6500    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2374    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2374    0.0000 C   0  0
   14.2885    6.6500    0.0000 C   0  0
   15.0030    6.2374    0.0000 C   0  0
   15.7174    6.6499    0.0000 C   0  0
   16.4319    6.2374    0.0000 O   0  0
   15.7174    7.4749    0.0000 O   0  0
    5.7144    6.6499    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    6.4288    5.4125    0.0000 C   0  0
    7.1432    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    8.5721    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030161

> <Synonyms>
LMFA01030161

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030161

> <Canonical_Smiles>
CCCCCCCC\C=C\C\C=C\C\C=C\CCCCCC(=O)O

> <MMDid>
20898

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7155    6.2374    0.0000 C   0  0
   12.1445    6.2374    0.0000 C   0  0
   11.4300    6.6500    0.0000 C   0  0
   12.8590    6.6500    0.0000 C   0  0
   13.5735    6.2374    0.0000 C   0  0
   14.2880    6.6500    0.0000 C   0  0
   15.0025    6.2374    0.0000 C   0  0
   15.7170    6.6500    0.0000 C   0  0
   16.4315    6.2374    0.0000 C   0  0
   17.1460    6.6500    0.0000 C   0  0
   17.8605    6.2374    0.0000 O   0  0
   17.1460    7.4750    0.0000 O   0  0
   10.0011    6.6499    0.0000 C   0  0
    9.2866    6.2374    0.0000 C   0  0
    8.5722    6.6499    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    6.6499    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    6.6499    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030162

> <Synonyms>
LMFA01030162

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030162

> <Canonical_Smiles>
CCCCCCC\C=C\C\C=C\C\C=C\CCCCCCC(=O)O

> <MMDid>
20899

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030163

> <Synonyms>
LMFA01030163

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030163

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)O

> <MMDid>
20900

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030164

> <Synonyms>
LMFA01030164

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030164

> <Canonical_Smiles>
C\C=C\C\C=C\CC\C=C\C\C=C\CCC(=O)O

> <MMDid>
20901

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030165

> <Synonyms>
LMFA01030165

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030165

> <Canonical_Smiles>
OC(=O)CC\C=C\CC\C=C\C\C=C\CCC=C

> <MMDid>
20902

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7172    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030166

> <Synonyms>
LMFA01030166

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030166

> <Canonical_Smiles>
OC(=O)CCCC\C=C\C\C=C\C\C=C\CC=C

> <MMDid>
20903

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.4760    5.0000    0.0000 C   0  0
   11.7615    5.4125    0.0000 C   0  0
   13.1905    5.4125    0.0000 C   0  0
   13.9050    5.0000    0.0000 C   0  0
   14.6195    5.4125    0.0000 C   0  0
   15.3340    5.0000    0.0000 C   0  0
   16.0485    5.4125    0.0000 C   0  0
   16.7630    5.0000    0.0000 C   0  0
   17.4775    5.4125    0.0000 C   0  0
   18.1920    5.0000    0.0000 O   0  0
   17.4775    6.2375    0.0000 O   0  0
   10.9366    5.4125    0.0000 C   0  0
   10.2221    5.0001    0.0000 C   0  0
    9.5077    5.4125    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.9683    5.0001    0.0000 C   0  0
    7.2539    5.4125    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 17 18  2  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030167

> <Synonyms>
LMFA01030167

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030167

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCC\C=C\CC(=O)O

> <MMDid>
20904

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030168

> <Synonyms>
LMFA01030168

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030168

> <Canonical_Smiles>
CC\C=C\C\C=C\CC\C=C\CC\C=C\CCC(=O)O

> <MMDid>
20905

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030170

> <Synonyms>
LMFA01030170

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030170

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
20906

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030172

> <Synonyms>
LMFA01030172

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030172

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C\C\C=C\C\C=C\C=C

> <MMDid>
20907

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030173

> <Synonyms>
LMFA01030173

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030173

> <Canonical_Smiles>
CCC\C=C\CC\C=C\CC\C=C\CC\C=C\CCC(=O)O

> <MMDid>
20908

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030175

> <Synonyms>
LMFA01030175

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030175

> <Canonical_Smiles>
C\C=C\CC\C=C\CC\C=C\CC\C=C\CCCCC(=O)O

> <MMDid>
20909

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   13.5733    5.0000    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1458    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 C   0  0
   20.0038    5.4125    0.0000 C   0  0
   20.7183    5.0000    0.0000 O   0  0
   20.0038    6.2375    0.0000 O   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030177

> <Synonyms>
LMFA01030177

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030177

> <Canonical_Smiles>
CCCCCCCC\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)O

> <MMDid>
20910

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   11.5946    6.2782    0.0000 C   0  0
   10.8719    5.8611    0.0000 C   0  0
   10.1494    6.2782    0.0000 C   0  0
    9.4267    5.8611    0.0000 C   0  0
    8.7041    6.2782    0.0000 C   0  0
    7.8696    6.2782    0.0000 C   0  0
    7.1471    5.8611    0.0000 C   0  0
    6.4245    6.2782    0.0000 C   0  0
    5.5901    6.2782    0.0000 C   0  0
    5.0000    5.6881    0.0000 C   0  0
    5.5901    5.0000    0.0000 C   0  0
    6.4245    5.0000    0.0000 C   0  0
    7.1471    5.4172    0.0000 C   0  0
    7.8696    5.0000    0.0000 C   0  0
    8.7041    5.0000    0.0000 C   0  0
   12.3199    5.8594    0.0000 C   0  0
    9.4170    5.4115    0.0000 C   0  0
   10.1298    5.0000    0.0000 C   0  0
   10.8428    5.4115    0.0000 C   0  0
   11.5557    5.0000    0.0000 C   0  0
   12.2686    5.4115    0.0000 C   0  0
   13.0310    6.2699    0.0000 C   0  0
   13.7422    5.8594    0.0000 O   0  0
   13.0310    6.8959    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 10 11  1  0
  1 16  1  0
 17 15  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 16  1  0
 23 22  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030178

> <Synonyms>
LMFA01030178

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030178

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
20911

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   13.5733    5.0000    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1458    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 C   0  0
   20.0038    5.4125    0.0000 C   0  0
   20.7183    5.0000    0.0000 O   0  0
   20.0038    6.2375    0.0000 O   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030179

> <Synonyms>
LMFA01030179

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030179

> <Canonical_Smiles>
CC\C=C\C\C=C\CC\C=C\CC\C=C\CCCCCCC(=O)O

> <MMDid>
20912

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1443    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030180

> <Synonyms>
LMFA01030180

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030180

> <Canonical_Smiles>
C\C=C\C\C=C\C\C=C\CC\C=C\CC\C=C\CCC(=O)O

> <MMDid>
20913

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.1444    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 O   0  0
   18.5748    6.2375    0.0000 O   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030181

> <Synonyms>
LMFA01030181

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030181

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
20914

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   13.5733    5.0000    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1458    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 C   0  0
   20.0038    5.4125    0.0000 C   0  0
   20.7183    5.0000    0.0000 O   0  0
   20.0038    6.2375    0.0000 O   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030182

> <Synonyms>
LMFA01030182

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030182

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)O

> <MMDid>
20915

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   13.5733    5.0000    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1458    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 C   0  0
   20.0038    5.4125    0.0000 C   0  0
   20.7183    5.0000    0.0000 O   0  0
   20.0038    6.2375    0.0000 O   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030183

> <Synonyms>
LMFA01030183

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030183

> <Canonical_Smiles>
CC\C=C\CC\C=C\C\C=C\CC\C=C\CC\C=C\CCC(=O)O

> <MMDid>
20916

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   13.5733    5.0000    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   14.2878    5.4125    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4313    5.0000    0.0000 C   0  0
   17.1458    5.4125    0.0000 C   0  0
   17.8603    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2893    5.0000    0.0000 C   0  0
   20.0038    5.4125    0.0000 C   0  0
   20.7183    5.0000    0.0000 O   0  0
   20.0038    6.2375    0.0000 O   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030184

> <Synonyms>
LMFA01030184

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030184

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCCCC(=O)O

> <MMDid>
20917

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   15.0022    5.0000    0.0000 C   0  0
   16.4312    5.0000    0.0000 C   0  0
   15.7167    5.4125    0.0000 C   0  0
   17.1457    5.4125    0.0000 C   0  0
   17.8602    5.0000    0.0000 C   0  0
   18.5747    5.4125    0.0000 C   0  0
   19.2892    5.0000    0.0000 C   0  0
   20.0037    5.4125    0.0000 C   0  0
   20.7183    5.0000    0.0000 C   0  0
   21.4327    5.4125    0.0000 C   0  0
   22.1472    5.0000    0.0000 O   0  0
   21.4327    6.2375    0.0000 O   0  0
   14.2878    5.4125    0.0000 C   0  0
   13.5733    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030186

> <Synonyms>
LMFA01030186

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030186

> <Canonical_Smiles>
CC\C=C\C=C\CC\C=C\C\C=C\CC\C=C\CC\C=C\CCC(=O)O

> <MMDid>
20918

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    6.3057    5.9920    0.0000 C   0  0
    7.0202    6.4045    0.0000 C   0  0
    7.7347    5.9920    0.0000 O   0  0
    7.0202    7.2295    0.0000 O   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030187

> <Synonyms>
LMFA01030187

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030187

> <Canonical_Smiles>
OC(=O)C1CCC=C1

> <MMDid>
20919

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    6.3057    5.9920    0.0000 C   0  0
    7.0201    6.4045    0.0000 C   0  0
    7.7346    5.9920    0.0000 C   0  0
    8.4492    6.4045    0.0000 C   0  0
    9.1636    5.9920    0.0000 C   0  0
    9.8781    6.4045    0.0000 C   0  0
   10.5926    5.9920    0.0000 O   0  0
    9.8781    7.2295    0.0000 O   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030188

> <Synonyms>
LMFA01030188

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030188

> <Canonical_Smiles>
OC(=O)CCCCC1CCC=C1

> <MMDid>
20920

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    6.3057    5.9920    0.0000 C   0  0
    7.0201    6.4045    0.0000 C   0  0
    7.7346    5.9920    0.0000 C   0  0
    8.4491    6.4045    0.0000 C   0  0
    9.1636    5.9920    0.0000 C   0  0
    9.8781    6.4045    0.0000 C   0  0
   10.5926    5.9920    0.0000 C   0  0
   11.3071    6.4045    0.0000 C   0  0
   12.0216    5.9920    0.0000 O   0  0
   11.3071    7.2295    0.0000 O   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030189

> <Synonyms>
LMFA01030189

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030189

> <Canonical_Smiles>
OC(=O)CCCCCCC1CCC=C1

> <MMDid>
20921

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    6.3057    5.9920    0.0000 C   0  0
    7.7346    5.9920    0.0000 C   0  0
    7.0201    6.4045    0.0000 C   0  0
    8.4491    6.4045    0.0000 C   0  0
    9.1636    5.9920    0.0000 C   0  0
    9.8781    6.4045    0.0000 C   0  0
   10.5926    5.9920    0.0000 C   0  0
   11.3071    6.4045    0.0000 C   0  0
   12.0216    5.9920    0.0000 C   0  0
   12.7361    6.4045    0.0000 C   0  0
   13.4506    5.9920    0.0000 O   0  0
   12.7361    7.2295    0.0000 O   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030191

> <Synonyms>
LMFA01030191

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030191

> <Canonical_Smiles>
OC(=O)CCCCCCCCC1CCC=C1

> <MMDid>
20922

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    6.5394    5.0000    0.0000 C   0  0
    7.2539    5.4125    0.0000 C   0  0
    7.9684    5.0000    0.0000 O   0  0
    7.2539    6.2375    0.0000 O   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  2  4  2  0
  1  5  2  0
  6  5  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030194

> <Synonyms>
LMFA01030194

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030194

> <Canonical_Smiles>
C\C=C/C(=O)O

> <MMDid>
20923

> <Molecular_Formula>
C4H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.03678

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    9.1634    5.9920    0.0000 C   0  0
   10.5924    5.9920    0.0000 C   0  0
    9.8780    6.4045    0.0000 C   0  0
   11.3069    6.4045    0.0000 C   0  0
   12.0215    5.9920    0.0000 C   0  0
   12.7359    6.4045    0.0000 C   0  0
   13.4504    5.9920    0.0000 C   0  0
   14.1650    6.4045    0.0000 C   0  0
   14.8794    5.9920    0.0000 C   0  0
   15.5939    6.4045    0.0000 C   0  0
   16.3085    5.9920    0.0000 O   0  0
   15.5939    7.2295    0.0000 O   0  0
    8.4490    6.4044    0.0000 C   0  0
    7.7345    5.9920    0.0000 C   0  0
    7.0201    6.4044    0.0000 C   0  0
    6.3057    5.9920    0.0000 C   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030196

> <Synonyms>
LMFA01030196

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030196

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCC1CCC=C1

> <MMDid>
20924

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    9.1634    5.9920    0.0000 C   0  0
   10.5924    5.9920    0.0000 C   0  0
    9.8780    6.4045    0.0000 C   0  0
   11.3069    6.4045    0.0000 C   0  0
   12.0215    5.9920    0.0000 C   0  0
   12.7359    6.4045    0.0000 C   0  0
   13.4504    5.9920    0.0000 C   0  0
   14.1650    6.4045    0.0000 C   0  0
   14.8794    5.9920    0.0000 C   0  0
   15.5939    6.4045    0.0000 C   0  0
   16.3085    5.9920    0.0000 O   0  0
   15.5939    7.2295    0.0000 O   0  0
    8.4490    6.4044    0.0000 C   0  0
    7.7345    5.9920    0.0000 C   0  0
    7.0201    6.4044    0.0000 C   0  0
    6.3057    5.9920    0.0000 C   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030197

> <Synonyms>
LMFA01030197

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030197

> <Canonical_Smiles>
OC(=O)CCCC\C=C\CCCCCCC1CCC=C1

> <MMDid>
20925

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.4234    0.0000 C   0  0
    9.4328    5.4234    0.0000 C   0  0
    8.6940    5.0000    0.0000 C   0  0
    7.9552    5.4234    0.0000 C   0  0
    7.2164    5.0000    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4234    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030198

> <Synonyms>
LMFA01030198

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030198

> <Canonical_Smiles>
CCCCCC\C=C/CC(=O)O

> <MMDid>
20926

> <Molecular_Formula>
C10H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.13068

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030200

> <Synonyms>
LMFA01030200

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030200

> <Canonical_Smiles>
CCCCCCC=C=CC(=O)O

> <MMDid>
20927

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030201

> <Synonyms>
LMFA01030201

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030201

> <Canonical_Smiles>
CCCC\C=C\C\C=C\C(=O)O

> <MMDid>
20928

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030202

> <Synonyms>
LMFA01030202

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030202

> <Canonical_Smiles>
CC\C=C\CCC\C=C\C(=O)O

> <MMDid>
20929

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.4234    0.0000 C   0  0
    9.4328    5.0000    0.0000 C   0  0
    8.6940    5.4234    0.0000 C   0  0
    7.9552    5.0000    0.0000 C   0  0
    7.2164    5.4234    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4234    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030203

> <Synonyms>
LMFA01030203

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030203

> <Canonical_Smiles>
CC\C=C/CCC\C=C\C(=O)O

> <MMDid>
20930

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.0000    0.0000 C   0  0
    9.4328    5.4234    0.0000 C   0  0
    8.6940    5.0000    0.0000 C   0  0
    7.9552    5.4234    0.0000 C   0  0
    7.2164    5.0000    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4234    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030204

> <Synonyms>
LMFA01030204

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030204

> <Canonical_Smiles>
CCC\C=C\CC\C=C/C(=O)O

> <MMDid>
20931

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030205

> <Synonyms>
LMFA01030205

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030205

> <Canonical_Smiles>
CCCCCC=C=CCC(=O)O

> <MMDid>
20932

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030206

> <Synonyms>
LMFA01030206

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030206

> <Canonical_Smiles>
CCCC\C=C\C=C\CC(=O)O

> <MMDid>
20933

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.4234    0.0000 C   0  0
    9.4328    5.0000    0.0000 C   0  0
    8.6940    5.4234    0.0000 C   0  0
    7.9552    5.4234    0.0000 C   0  0
    7.2164    5.0000    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4234    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030207

> <Synonyms>
LMFA01030207

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030207

> <Canonical_Smiles>
CCCC\C=C/C=C/CC(=O)O

> <MMDid>
20934

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.4234    0.0000 C   0  0
    9.4328    5.4234    0.0000 C   0  0
    8.6940    5.0000    0.0000 C   0  0
    7.9552    5.4234    0.0000 C   0  0
    7.2164    5.0000    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4234    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030208

> <Synonyms>
LMFA01030208

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030208

> <Canonical_Smiles>
CCCC\C=C\C=C/CC(=O)O

> <MMDid>
20935

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030209

> <Synonyms>
LMFA01030209

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030209

> <Canonical_Smiles>
C\C=C\CC\C=C\CCC(=O)O

> <MMDid>
20936

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030210

> <Synonyms>
LMFA01030210

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030210

> <Canonical_Smiles>
OC(=O)CC\C=C\CCCC=C

> <MMDid>
20937

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030211

> <Synonyms>
LMFA01030211

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030211

> <Canonical_Smiles>
OC(=O)CCC\C=C\CCC=C

> <MMDid>
20938

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030212

> <Synonyms>
LMFA01030212

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030212

> <Canonical_Smiles>
C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
20939

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030213

> <Synonyms>
LMFA01030213

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030213

> <Canonical_Smiles>
C\C=C\C=C\CCCCC(=O)O

> <MMDid>
20940

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030214

> <Synonyms>
LMFA01030214

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030214

> <Canonical_Smiles>
OC(=O)CCCCC\C=C\C=C

> <MMDid>
20941

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5673    5.4182    0.0000 C   0  0
   12.2914    5.0000    0.0000 O   0  0
   11.5673    6.0877    0.0000 O   0  0
   10.8379    5.0000    0.0000 C   0  0
   10.1082    5.4182    0.0000 C   0  0
    9.3784    5.0000    0.0000 C   0  0
    8.6487    5.4182    0.0000 C   0  0
    7.9189    5.0000    0.0000 C   0  0
    7.1892    5.4182    0.0000 C   0  0
    6.4595    5.0000    0.0000 C   0  0
    5.7297    5.4182    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030215

> <Synonyms>
LMFA01030215

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030215

> <Canonical_Smiles>
C\C=C\C=C\CC\C=C\C(=O)O

> <MMDid>
20942

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.4234    0.0000 C   0  0
    9.4328    5.0000    0.0000 C   0  0
    8.6940    5.4234    0.0000 C   0  0
    7.9552    5.0000    0.0000 C   0  0
    7.2164    5.0000    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4234    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030216

> <Synonyms>
LMFA01030216

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030216

> <Canonical_Smiles>
C\C=C\C=C/CC\C=C\C(=O)O

> <MMDid>
20943

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3680    5.4222    0.0000 C   0  0
   13.0991    5.0000    0.0000 O   0  0
   12.3680    6.0983    0.0000 O   0  0
   11.6314    5.0000    0.0000 C   0  0
   10.8946    5.0000    0.0000 C   0  0
   10.1578    5.4222    0.0000 C   0  0
    9.4210    5.0000    0.0000 C   0  0
    8.6841    5.4222    0.0000 C   0  0
    7.9473    5.0000    0.0000 C   0  0
    7.2105    5.4222    0.0000 C   0  0
    6.4737    5.0000    0.0000 C   0  0
    5.7368    5.4222    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030217

> <Synonyms>
LMFA01030217

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030217

> <Canonical_Smiles>
CCCCCCCC\C=C/C(=O)O

> <MMDid>
20944

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2852    5.4175    0.0000 C   0  0
   13.0081    5.0000    0.0000 O   0  0
   12.2852    6.0860    0.0000 O   0  0
   11.5570    5.0000    0.0000 C   0  0
   10.8284    5.4175    0.0000 C   0  0
   10.0999    5.0000    0.0000 C   0  0
    9.3713    5.4175    0.0000 C   0  0
    8.6428    5.0000    0.0000 C   0  0
    7.9142    5.4175    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4571    5.4175    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4175    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030218

> <Synonyms>
LMFA01030218

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030218

> <Canonical_Smiles>
CCCCCCC\C=C\CC(=O)O

> <MMDid>
20945

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3680    5.4222    0.0000 C   0  0
   13.0991    5.0000    0.0000 O   0  0
   12.3680    6.0983    0.0000 O   0  0
   11.6314    5.0000    0.0000 C   0  0
   10.8946    5.4222    0.0000 C   0  0
   10.1578    5.0000    0.0000 C   0  0
    9.4210    5.4222    0.0000 C   0  0
    8.6841    5.0000    0.0000 C   0  0
    7.9473    5.0000    0.0000 C   0  0
    7.2105    5.4222    0.0000 C   0  0
    6.4737    5.0000    0.0000 C   0  0
    5.7368    5.4222    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030219

> <Synonyms>
LMFA01030219

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030219

> <Canonical_Smiles>
CCCC\C=C/CCCCC(=O)O

> <MMDid>
20946

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3680    5.4222    0.0000 C   0  0
   13.0991    5.0000    0.0000 O   0  0
   12.3680    6.0983    0.0000 O   0  0
   11.6314    5.0000    0.0000 C   0  0
   10.8946    5.4222    0.0000 C   0  0
   10.1578    5.0000    0.0000 C   0  0
    9.4210    5.4222    0.0000 C   0  0
    8.6841    5.0000    0.0000 C   0  0
    7.9473    5.4222    0.0000 C   0  0
    7.2105    5.0000    0.0000 C   0  0
    6.4737    5.0000    0.0000 C   0  0
    5.7368    5.4222    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030220

> <Synonyms>
LMFA01030220

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030220

> <Canonical_Smiles>
CC\C=C/CCCCCCC(=O)O

> <MMDid>
20947

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3680    5.4222    0.0000 C   0  0
   13.0991    5.0000    0.0000 O   0  0
   12.3680    6.0983    0.0000 O   0  0
   11.6314    5.0000    0.0000 C   0  0
   10.8946    5.4222    0.0000 C   0  0
   10.1578    5.0000    0.0000 C   0  0
    9.4210    5.4222    0.0000 C   0  0
    8.6841    5.0000    0.0000 C   0  0
    7.9473    5.4222    0.0000 C   0  0
    7.2105    5.0000    0.0000 C   0  0
    6.4737    5.4222    0.0000 C   0  0
    5.7368    5.4222    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030221

> <Synonyms>
LMFA01030221

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030221

> <Canonical_Smiles>
C\C=C/CCCCCCCC(=O)O

> <MMDid>
20948

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2852    5.4175    0.0000 C   0  0
   13.0081    5.0000    0.0000 O   0  0
   12.2852    6.0860    0.0000 O   0  0
   11.5570    5.0000    0.0000 C   0  0
   10.8284    5.4175    0.0000 C   0  0
   10.0999    5.0000    0.0000 C   0  0
    9.3713    5.4175    0.0000 C   0  0
    8.6428    5.0000    0.0000 C   0  0
    7.9142    5.4175    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4571    5.4175    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4175    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030222

> <Synonyms>
LMFA01030222

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030222

> <Canonical_Smiles>
CCCCCC\C=C\C=C\C(=O)O

> <MMDid>
20949

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.0000    0.0000 C   0  0
    7.2055    5.4213    0.0000 C   0  0
    6.4703    5.0000    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030223

> <Synonyms>
LMFA01030223

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030223

> <Canonical_Smiles>
C\C=C/CCCCCCCCC(=O)O

> <MMDid>
20950

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.0000    0.0000 C   0  0
   10.8813    5.4213    0.0000 C   0  0
   10.1462    5.0000    0.0000 C   0  0
    9.4110    5.4213    0.0000 C   0  0
    8.6758    5.0000    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030224

> <Synonyms>
LMFA01030224

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030224

> <Canonical_Smiles>
CCCCCCCCC\C=C/C(=O)O

> <MMDid>
20951

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.4213    0.0000 C   0  0
    8.6758    5.0000    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030226

> <Synonyms>
LMFA01030226

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030226

> <Canonical_Smiles>
CCCCCC\C=C/CCCC(=O)O

> <MMDid>
20952

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.0000    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030227

> <Synonyms>
LMFA01030227

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030227

> <Canonical_Smiles>
CCCCC\C=C/CCCCC(=O)O

> <MMDid>
20953

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030228

> <Synonyms>
LMFA01030228

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030228

> <Canonical_Smiles>
CCCC\C=C/CCCCCC(=O)O

> <MMDid>
20954

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.0000    0.0000 C   0  0
    7.2055    5.4213    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030229

> <Synonyms>
LMFA01030229

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030229

> <Canonical_Smiles>
CC\C=C/CCCCCCCC(=O)O

> <MMDid>
20955

> <Molecular_Formula>
C12H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.16198

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0028    5.4169    0.0000 C   0  0
   13.7247    5.0000    0.0000 O   0  0
   13.0028    6.0845    0.0000 O   0  0
   12.2756    5.0000    0.0000 C   0  0
   11.5480    5.4169    0.0000 C   0  0
   10.8205    5.0000    0.0000 C   0  0
   10.0929    5.4169    0.0000 C   0  0
    9.3653    5.0000    0.0000 C   0  0
    8.6378    5.4169    0.0000 C   0  0
    7.9102    5.0000    0.0000 C   0  0
    7.1827    5.4169    0.0000 C   0  0
    6.4551    5.0000    0.0000 C   0  0
    5.7276    5.4169    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030230

> <Synonyms>
LMFA01030230

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030230

> <Canonical_Smiles>
CCCCCCC\C=C\C=C\C(=O)O

> <MMDid>
20956

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.0000    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030231

> <Synonyms>
LMFA01030231

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030231

> <Canonical_Smiles>
CCCCC\C=C/CC\C=C\C(=O)O

> <MMDid>
20957

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0028    5.4169    0.0000 C   0  0
   13.7247    5.0000    0.0000 O   0  0
   13.0028    6.0845    0.0000 O   0  0
   12.2756    5.0000    0.0000 C   0  0
   11.5480    5.4169    0.0000 C   0  0
   10.8205    5.0000    0.0000 C   0  0
   10.0929    5.4169    0.0000 C   0  0
    9.3653    5.0000    0.0000 C   0  0
    8.6378    5.4169    0.0000 C   0  0
    7.9102    5.0000    0.0000 C   0  0
    7.1827    5.4169    0.0000 C   0  0
    6.4551    5.0000    0.0000 C   0  0
    5.7276    5.4169    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030232

> <Synonyms>
LMFA01030232

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030232

> <Canonical_Smiles>
CCC\C=C\CCCC\C=C\C(=O)O

> <MMDid>
20958

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.0000    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030233

> <Synonyms>
LMFA01030233

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030233

> <Canonical_Smiles>
CCC\C=C/CCCC\C=C\C(=O)O

> <MMDid>
20959

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.0000    0.0000 C   0  0
   10.8813    5.4213    0.0000 C   0  0
   10.1462    5.0000    0.0000 C   0  0
    9.4110    5.4213    0.0000 C   0  0
    8.6758    5.0000    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030234

> <Synonyms>
LMFA01030234

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030234

> <Canonical_Smiles>
CCC\C=C\CCCC\C=C/C(=O)O

> <MMDid>
20960

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.1720    5.4257    0.0000 C   0  0
   13.9091    5.0000    0.0000 O   0  0
   13.1720    6.1074    0.0000 O   0  0
   12.4293    5.0000    0.0000 C   0  0
   11.6864    5.0000    0.0000 C   0  0
   10.9435    5.4257    0.0000 C   0  0
   10.2005    5.0000    0.0000 C   0  0
    9.4576    5.4257    0.0000 C   0  0
    8.7147    5.0000    0.0000 C   0  0
    7.9717    5.4257    0.0000 C   0  0
    7.2288    5.4257    0.0000 C   0  0
    6.4859    5.0000    0.0000 C   0  0
    5.7429    5.4257    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030235

> <Synonyms>
LMFA01030235

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030235

> <Canonical_Smiles>
CCC\C=C/CCCC\C=C/C(=O)O

> <MMDid>
20961

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0028    5.4169    0.0000 C   0  0
   13.7247    5.0000    0.0000 O   0  0
   13.0028    6.0845    0.0000 O   0  0
   12.2756    5.0000    0.0000 C   0  0
   11.5480    5.4169    0.0000 C   0  0
   10.8205    5.0000    0.0000 C   0  0
   10.0929    5.4169    0.0000 C   0  0
    9.3653    5.0000    0.0000 C   0  0
    8.6378    5.4169    0.0000 C   0  0
    7.9102    5.0000    0.0000 C   0  0
    7.1827    5.4169    0.0000 C   0  0
    6.4551    5.0000    0.0000 C   0  0
    5.7276    5.4169    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030236

> <Synonyms>
LMFA01030236

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030236

> <Canonical_Smiles>
CCCC\C=C\C=C\CCCC(=O)O

> <MMDid>
20962

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.4213    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030237

> <Synonyms>
LMFA01030237

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030237

> <Canonical_Smiles>
CC\C=C\C=C/CCCCCC(=O)O

> <MMDid>
20963

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0028    5.4169    0.0000 C   0  0
   13.7247    5.0000    0.0000 O   0  0
   13.0028    6.0845    0.0000 O   0  0
   12.2756    5.0000    0.0000 C   0  0
   11.5480    5.4169    0.0000 C   0  0
   10.8205    5.0000    0.0000 C   0  0
   10.0929    5.4169    0.0000 C   0  0
    9.3653    5.0000    0.0000 C   0  0
    8.6378    5.4169    0.0000 C   0  0
    7.9102    5.0000    0.0000 C   0  0
    7.1827    5.4169    0.0000 C   0  0
    6.4551    5.0000    0.0000 C   0  0
    5.7276    5.4169    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030238

> <Synonyms>
LMFA01030238

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030238

> <Canonical_Smiles>
C\C=C\C=C\CCCCCCC(=O)O

> <MMDid>
20964

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.0000    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030239

> <Synonyms>
LMFA01030239

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030239

> <Canonical_Smiles>
C\C=C\C=C/CCCCCCC(=O)O

> <MMDid>
20965

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.0000    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030240

> <Synonyms>
LMFA01030240

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030240

> <Canonical_Smiles>
C\C=C\C=C/CC\C=C\C=C\C(=O)O

> <MMDid>
20966

> <Molecular_Formula>
C12H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.11503

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0028    5.4169    0.0000 C   0  0
   13.7247    5.0000    0.0000 O   0  0
   13.0028    6.0845    0.0000 O   0  0
   12.2756    5.0000    0.0000 C   0  0
   11.5480    5.4169    0.0000 C   0  0
   10.8205    5.0000    0.0000 C   0  0
   10.0929    5.4169    0.0000 C   0  0
    9.3653    5.0000    0.0000 C   0  0
    8.6378    5.4169    0.0000 C   0  0
    7.9102    5.0000    0.0000 C   0  0
    7.1827    5.4169    0.0000 C   0  0
    6.4551    5.0000    0.0000 C   0  0
    5.7276    5.4169    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030241

> <Synonyms>
LMFA01030241

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030241

> <Canonical_Smiles>
C\C=C\C=C\C=C\CC\C=C\C(=O)O

> <MMDid>
20967

> <Molecular_Formula>
C12H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.11503

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0865    5.4213    0.0000 C   0  0
   13.8160    5.0000    0.0000 O   0  0
   13.0865    6.0958    0.0000 O   0  0
   12.3517    5.0000    0.0000 C   0  0
   11.6165    5.4213    0.0000 C   0  0
   10.8813    5.0000    0.0000 C   0  0
   10.1462    5.4213    0.0000 C   0  0
    9.4110    5.0000    0.0000 C   0  0
    8.6758    5.4213    0.0000 C   0  0
    7.9407    5.0000    0.0000 C   0  0
    7.2055    5.0000    0.0000 C   0  0
    6.4703    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030242

> <Synonyms>
LMFA01030242

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030242

> <Canonical_Smiles>
C\C=C\C=C/C=C/CC\C=C\C(=O)O

> <MMDid>
20968

> <Molecular_Formula>
C12H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.11503

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0028    5.4169    0.0000 C   0  0
   13.7247    5.0000    0.0000 O   0  0
   13.0028    6.0845    0.0000 O   0  0
   12.2756    5.0000    0.0000 C   0  0
   11.5480    5.4169    0.0000 C   0  0
   10.8205    5.0000    0.0000 C   0  0
   10.0929    5.4169    0.0000 C   0  0
    9.3653    5.0000    0.0000 C   0  0
    8.6378    5.4169    0.0000 C   0  0
    7.9102    5.0000    0.0000 C   0  0
    7.1827    5.4169    0.0000 C   0  0
    6.4551    5.0000    0.0000 C   0  0
    5.7276    5.4169    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030243

> <Synonyms>
LMFA01030243

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030243

> <Canonical_Smiles>
OC(=O)C\C=C\C=C\C=C\C=C\C=C

> <MMDid>
20969

> <Molecular_Formula>
C12H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.09938

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7202    5.4164    0.0000 C   0  0
   14.4412    5.0000    0.0000 O   0  0
   13.7202    6.0832    0.0000 O   0  0
   12.9938    5.0000    0.0000 C   0  0
   12.2670    5.4164    0.0000 C   0  0
   11.5403    5.0000    0.0000 C   0  0
   10.8136    5.4164    0.0000 C   0  0
   10.0869    5.0000    0.0000 C   0  0
    9.3602    5.4164    0.0000 C   0  0
    8.6335    5.0000    0.0000 C   0  0
    7.9068    5.4164    0.0000 C   0  0
    7.1801    5.0000    0.0000 C   0  0
    6.4534    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030244

> <Synonyms>
LMFA01030244

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030244

> <Canonical_Smiles>
CCCCCCC\C=C\C=C\CC(=O)O

> <MMDid>
20970

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.8047    5.4205    0.0000 C   0  0
   14.5327    5.0000    0.0000 O   0  0
   13.8047    6.0937    0.0000 O   0  0
   13.0712    5.0000    0.0000 C   0  0
   12.3375    5.4205    0.0000 C   0  0
   11.6037    5.4205    0.0000 C   0  0
   10.8700    5.0000    0.0000 C   0  0
   10.1362    5.4205    0.0000 C   0  0
    9.4025    5.0000    0.0000 C   0  0
    8.6687    5.4205    0.0000 C   0  0
    7.9350    5.0000    0.0000 C   0  0
    7.2012    5.4205    0.0000 C   0  0
    6.4675    5.0000    0.0000 C   0  0
    5.7337    5.4205    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030245

> <Synonyms>
LMFA01030245

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030245

> <Canonical_Smiles>
CCCCCCC\C=C\C=C/CC(=O)O

> <MMDid>
20971

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4373    5.4160    0.0000 C   0  0
   15.1576    5.0000    0.0000 O   0  0
   14.4373    6.0821    0.0000 O   0  0
   13.7116    5.0000    0.0000 C   0  0
   12.9856    5.4160    0.0000 C   0  0
   12.2597    5.0000    0.0000 C   0  0
   11.5337    5.4160    0.0000 C   0  0
   10.8077    5.0000    0.0000 C   0  0
   10.0818    5.4160    0.0000 C   0  0
    9.3558    5.0000    0.0000 C   0  0
    8.6298    5.4160    0.0000 C   0  0
    7.9039    5.0000    0.0000 C   0  0
    7.1779    5.4160    0.0000 C   0  0
    6.4519    5.0000    0.0000 C   0  0
    5.7260    5.4160    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030246

> <Synonyms>
LMFA01030246

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030246

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CC(=O)O

> <MMDid>
20972

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.5225    5.4198    0.0000 C   0  0
   15.2493    5.0000    0.0000 O   0  0
   14.5225    6.0919    0.0000 O   0  0
   13.7903    5.0000    0.0000 C   0  0
   13.0578    5.4198    0.0000 C   0  0
   12.3252    5.0000    0.0000 C   0  0
   11.5927    5.0000    0.0000 C   0  0
   10.8602    5.4198    0.0000 C   0  0
   10.1277    5.0000    0.0000 C   0  0
    9.3951    5.4198    0.0000 C   0  0
    8.6626    5.0000    0.0000 C   0  0
    7.9301    5.4198    0.0000 C   0  0
    7.1976    5.0000    0.0000 C   0  0
    6.4650    5.4198    0.0000 C   0  0
    5.7325    5.0000    0.0000 C   0  0
    5.0000    5.4198    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030247

> <Synonyms>
LMFA01030247

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030247

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCC(=O)O

> <MMDid>
20973

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.5225    5.4198    0.0000 C   0  0
   15.2493    5.0000    0.0000 O   0  0
   14.5225    6.0919    0.0000 O   0  0
   13.7903    5.0000    0.0000 C   0  0
   13.0578    5.4198    0.0000 C   0  0
   12.3252    5.0000    0.0000 C   0  0
   11.5927    5.4198    0.0000 C   0  0
   10.8602    5.0000    0.0000 C   0  0
   10.1277    5.4198    0.0000 C   0  0
    9.3951    5.4198    0.0000 C   0  0
    8.6626    5.0000    0.0000 C   0  0
    7.9301    5.4198    0.0000 C   0  0
    7.1976    5.0000    0.0000 C   0  0
    6.4650    5.4198    0.0000 C   0  0
    5.7325    5.0000    0.0000 C   0  0
    5.0000    5.4198    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030249

> <Synonyms>
LMFA01030249

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030249

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCC(=O)O

> <MMDid>
20974

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4373    5.4160    0.0000 C   0  0
   15.1576    5.0000    0.0000 O   0  0
   14.4373    6.0821    0.0000 O   0  0
   13.7116    5.0000    0.0000 C   0  0
   12.9856    5.4160    0.0000 C   0  0
   12.2597    5.0000    0.0000 C   0  0
   11.5337    5.4160    0.0000 C   0  0
   10.8077    5.0000    0.0000 C   0  0
   10.0818    5.4160    0.0000 C   0  0
    9.3558    5.0000    0.0000 C   0  0
    8.6298    5.4160    0.0000 C   0  0
    7.9039    5.0000    0.0000 C   0  0
    7.1779    5.4160    0.0000 C   0  0
    6.4519    5.0000    0.0000 C   0  0
    5.7260    5.4160    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030250

> <Synonyms>
LMFA01030250

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030250

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
20975

> <Molecular_Formula>
C14H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.5225    5.4198    0.0000 C   0  0
   15.2493    5.0000    0.0000 O   0  0
   14.5225    6.0919    0.0000 O   0  0
   13.7903    5.0000    0.0000 C   0  0
   13.0578    5.4198    0.0000 C   0  0
   12.3252    5.0000    0.0000 C   0  0
   11.5927    5.4198    0.0000 C   0  0
   10.8602    5.0000    0.0000 C   0  0
   10.1277    5.4198    0.0000 C   0  0
    9.3951    5.0000    0.0000 C   0  0
    8.6626    5.4198    0.0000 C   0  0
    7.9301    5.0000    0.0000 C   0  0
    7.1976    5.0000    0.0000 C   0  0
    6.4650    5.4198    0.0000 C   0  0
    5.7325    5.0000    0.0000 C   0  0
    5.0000    5.4198    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030251

> <Synonyms>
LMFA01030251

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030251

> <Canonical_Smiles>
C\C=C\C=C/CCCCCCCCC(=O)O

> <MMDid>
20976

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4373    5.4160    0.0000 C   0  0
   15.1576    5.0000    0.0000 O   0  0
   14.4373    6.0821    0.0000 O   0  0
   13.7116    5.0000    0.0000 C   0  0
   12.9856    5.4160    0.0000 C   0  0
   12.2597    5.0000    0.0000 C   0  0
   11.5337    5.4160    0.0000 C   0  0
   10.8077    5.0000    0.0000 C   0  0
   10.0818    5.4160    0.0000 C   0  0
    9.3558    5.0000    0.0000 C   0  0
    8.6298    5.4160    0.0000 C   0  0
    7.9039    5.0000    0.0000 C   0  0
    7.1779    5.4160    0.0000 C   0  0
    6.4519    5.0000    0.0000 C   0  0
    5.7260    5.4160    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030252

> <Synonyms>
LMFA01030252

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030252

> <Canonical_Smiles>
CCCCCCCCC\C=C\C=C\C(=O)O

> <MMDid>
20977

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4373    5.4160    0.0000 C   0  0
   15.1576    5.0000    0.0000 O   0  0
   14.4373    6.0821    0.0000 O   0  0
   13.7116    5.0000    0.0000 C   0  0
   12.9856    5.4160    0.0000 C   0  0
   12.2597    5.0000    0.0000 C   0  0
   11.5337    5.4160    0.0000 C   0  0
   10.8077    5.0000    0.0000 C   0  0
   10.0818    5.4160    0.0000 C   0  0
    9.3558    5.0000    0.0000 C   0  0
    8.6298    5.4160    0.0000 C   0  0
    7.9039    5.0000    0.0000 C   0  0
    7.1779    5.4160    0.0000 C   0  0
    6.4519    5.0000    0.0000 C   0  0
    5.7260    5.4160    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030253

> <Synonyms>
LMFA01030253

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030253

> <Canonical_Smiles>
CCCCCCCCCC=C=CCC(=O)O

> <MMDid>
20978

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.5225    5.4198    0.0000 C   0  0
   15.2493    5.0000    0.0000 O   0  0
   14.5225    6.0919    0.0000 O   0  0
   13.7903    5.0000    0.0000 C   0  0
   13.0578    5.4198    0.0000 C   0  0
   12.3252    5.4198    0.0000 C   0  0
   11.5927    5.0000    0.0000 C   0  0
   10.8602    5.4198    0.0000 C   0  0
   10.1277    5.0000    0.0000 C   0  0
    9.3951    5.4198    0.0000 C   0  0
    8.6626    5.0000    0.0000 C   0  0
    7.9301    5.4198    0.0000 C   0  0
    7.1976    5.0000    0.0000 C   0  0
    6.4650    5.4198    0.0000 C   0  0
    5.7325    5.0000    0.0000 C   0  0
    5.0000    5.4198    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030254

> <Synonyms>
LMFA01030254

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030254

> <Canonical_Smiles>
CCCCCCCC\C=C\C=C/CC(=O)O

> <MMDid>
20979

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.6093    5.4236    0.0000 C   0  0
   15.3427    5.0000    0.0000 O   0  0
   14.6093    6.1018    0.0000 O   0  0
   13.8704    5.0000    0.0000 C   0  0
   13.1312    5.4236    0.0000 C   0  0
   12.3920    5.4236    0.0000 C   0  0
   11.6528    5.0000    0.0000 C   0  0
   10.9136    5.0000    0.0000 C   0  0
   10.1744    5.4236    0.0000 C   0  0
    9.4352    5.0000    0.0000 C   0  0
    8.6960    5.4236    0.0000 C   0  0
    7.9568    5.0000    0.0000 C   0  0
    7.2176    5.4236    0.0000 C   0  0
    6.4784    5.0000    0.0000 C   0  0
    5.7392    5.4236    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030255

> <Synonyms>
LMFA01030255

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030255

> <Canonical_Smiles>
CCCCCCCC\C=C/C=C\CC(=O)O

> <MMDid>
20980

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.6093    5.4236    0.0000 C   0  0
   15.3427    5.0000    0.0000 O   0  0
   14.6093    6.1018    0.0000 O   0  0
   13.8704    5.0000    0.0000 C   0  0
   13.1312    5.4236    0.0000 C   0  0
   12.3920    5.0000    0.0000 C   0  0
   11.6528    5.4236    0.0000 C   0  0
   10.9136    5.4236    0.0000 C   0  0
   10.1744    5.0000    0.0000 C   0  0
    9.4352    5.4236    0.0000 C   0  0
    8.6960    5.4236    0.0000 C   0  0
    7.9568    5.0000    0.0000 C   0  0
    7.2176    5.4236    0.0000 C   0  0
    6.4784    5.0000    0.0000 C   0  0
    5.7392    5.4236    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030257

> <Synonyms>
LMFA01030257

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030257

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCC(=O)O

> <MMDid>
20981

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4373    5.4160    0.0000 C   0  0
   15.1576    5.0000    0.0000 O   0  0
   14.4373    6.0821    0.0000 O   0  0
   13.7116    5.0000    0.0000 C   0  0
   12.9856    5.4160    0.0000 C   0  0
   12.2597    5.0000    0.0000 C   0  0
   11.5337    5.4160    0.0000 C   0  0
   10.8077    5.0000    0.0000 C   0  0
   10.0818    5.4160    0.0000 C   0  0
    9.3558    5.0000    0.0000 C   0  0
    8.6298    5.4160    0.0000 C   0  0
    7.9039    5.0000    0.0000 C   0  0
    7.1779    5.4160    0.0000 C   0  0
    6.4519    5.0000    0.0000 C   0  0
    5.7260    5.4160    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030258

> <Synonyms>
LMFA01030258

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030258

> <Canonical_Smiles>
OC(=O)CCC\C=C\C=C\C=C\C=C\C=C

> <MMDid>
20982

> <Molecular_Formula>
C14H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.13068

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.2401    5.4192    0.0000 C   0  0
   15.9658    5.0000    0.0000 O   0  0
   15.2401    6.0903    0.0000 O   0  0
   14.5089    5.0000    0.0000 C   0  0
   13.7775    5.4192    0.0000 C   0  0
   13.0460    5.0000    0.0000 C   0  0
   12.3145    5.4192    0.0000 C   0  0
   11.5831    5.0000    0.0000 C   0  0
   10.8516    5.4192    0.0000 C   0  0
   10.1202    5.0000    0.0000 C   0  0
    9.3887    5.4192    0.0000 C   0  0
    8.6573    5.0000    0.0000 C   0  0
    7.9258    5.0000    0.0000 C   0  0
    7.1944    5.4192    0.0000 C   0  0
    6.4629    5.0000    0.0000 C   0  0
    5.7315    5.4192    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030259

> <Synonyms>
LMFA01030259

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030259

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCC(=O)O

> <MMDid>
20983

> <Molecular_Formula>
C15H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8710    5.4153    0.0000 C   0  0
   16.5902    5.0000    0.0000 O   0  0
   15.8710    6.0803    0.0000 O   0  0
   15.1466    5.0000    0.0000 C   0  0
   14.4218    5.4153    0.0000 C   0  0
   13.6971    5.0000    0.0000 C   0  0
   12.9723    5.4153    0.0000 C   0  0
   12.2476    5.0000    0.0000 C   0  0
   11.5228    5.4153    0.0000 C   0  0
   10.7980    5.0000    0.0000 C   0  0
   10.0733    5.4153    0.0000 C   0  0
    9.3485    5.0000    0.0000 C   0  0
    8.6238    5.4153    0.0000 C   0  0
    7.8990    5.0000    0.0000 C   0  0
    7.1743    5.4153    0.0000 C   0  0
    6.4495    5.0000    0.0000 C   0  0
    5.7248    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030260

> <Synonyms>
LMFA01030260

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030260

> <Canonical_Smiles>
CCCCC\C=C\CCCCCCCCC(=O)O

> <MMDid>
20984

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8710    5.4153    0.0000 C   0  0
   16.5902    5.0000    0.0000 O   0  0
   15.8710    6.0803    0.0000 O   0  0
   15.1466    5.0000    0.0000 C   0  0
   14.4218    5.4153    0.0000 C   0  0
   13.6971    5.0000    0.0000 C   0  0
   12.9723    5.4153    0.0000 C   0  0
   12.2476    5.0000    0.0000 C   0  0
   11.5228    5.4153    0.0000 C   0  0
   10.7980    5.0000    0.0000 C   0  0
   10.0733    5.4153    0.0000 C   0  0
    9.3485    5.0000    0.0000 C   0  0
    8.6238    5.4153    0.0000 C   0  0
    7.8990    5.0000    0.0000 C   0  0
    7.1743    5.4153    0.0000 C   0  0
    6.4495    5.0000    0.0000 C   0  0
    5.7248    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030261

> <Synonyms>
LMFA01030261

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030261

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCCCC(=O)O

> <MMDid>
20985

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9574    5.4186    0.0000 C   0  0
   16.6823    5.0000    0.0000 O   0  0
   15.9574    6.0889    0.0000 O   0  0
   15.2272    5.0000    0.0000 C   0  0
   14.4967    5.4186    0.0000 C   0  0
   13.7662    5.0000    0.0000 C   0  0
   13.0357    5.4186    0.0000 C   0  0
   12.3052    5.0000    0.0000 C   0  0
   11.5746    5.4186    0.0000 C   0  0
   10.8441    5.0000    0.0000 C   0  0
   10.1136    5.4186    0.0000 C   0  0
    9.3831    5.0000    0.0000 C   0  0
    8.6526    5.4186    0.0000 C   0  0
    7.9221    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030262

> <Synonyms>
LMFA01030262

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030262

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCC(=O)O

> <MMDid>
20986

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8710    5.4153    0.0000 C   0  0
   16.5902    5.0000    0.0000 O   0  0
   15.8710    6.0803    0.0000 O   0  0
   15.1466    5.0000    0.0000 C   0  0
   14.4218    5.4153    0.0000 C   0  0
   13.6971    5.0000    0.0000 C   0  0
   12.9723    5.4153    0.0000 C   0  0
   12.2476    5.0000    0.0000 C   0  0
   11.5228    5.4153    0.0000 C   0  0
   10.7980    5.0000    0.0000 C   0  0
   10.0733    5.4153    0.0000 C   0  0
    9.3485    5.0000    0.0000 C   0  0
    8.6238    5.4153    0.0000 C   0  0
    7.8990    5.0000    0.0000 C   0  0
    7.1743    5.4153    0.0000 C   0  0
    6.4495    5.0000    0.0000 C   0  0
    5.7248    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030263

> <Synonyms>
LMFA01030263

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030263

> <Canonical_Smiles>
CC\C=C\CCCCCCCCCCCC(=O)O

> <MMDid>
20987

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9574    5.4186    0.0000 C   0  0
   16.6823    5.0000    0.0000 O   0  0
   15.9574    6.0889    0.0000 O   0  0
   15.2272    5.0000    0.0000 C   0  0
   14.4967    5.4186    0.0000 C   0  0
   13.7662    5.0000    0.0000 C   0  0
   13.0357    5.4186    0.0000 C   0  0
   12.3052    5.0000    0.0000 C   0  0
   11.5746    5.4186    0.0000 C   0  0
   10.8441    5.0000    0.0000 C   0  0
   10.1136    5.4186    0.0000 C   0  0
    9.3831    5.0000    0.0000 C   0  0
    8.6526    5.4186    0.0000 C   0  0
    7.9221    5.0000    0.0000 C   0  0
    7.1915    5.4186    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030264

> <Synonyms>
LMFA01030264

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030264

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
20988

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9574    5.4186    0.0000 C   0  0
   16.6823    5.0000    0.0000 O   0  0
   15.9574    6.0889    0.0000 O   0  0
   15.2272    5.0000    0.0000 C   0  0
   14.4967    5.0000    0.0000 C   0  0
   13.7662    5.4186    0.0000 C   0  0
   13.0357    5.0000    0.0000 C   0  0
   12.3052    5.4186    0.0000 C   0  0
   11.5746    5.0000    0.0000 C   0  0
   10.8441    5.4186    0.0000 C   0  0
   10.1136    5.0000    0.0000 C   0  0
    9.3831    5.4186    0.0000 C   0  0
    8.6526    5.0000    0.0000 C   0  0
    7.9221    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030265

> <Synonyms>
LMFA01030265

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030265

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(=O)O

> <MMDid>
20989

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8710    5.4153    0.0000 C   0  0
   16.5902    5.0000    0.0000 O   0  0
   15.8710    6.0803    0.0000 O   0  0
   15.1466    5.0000    0.0000 C   0  0
   14.4218    5.4153    0.0000 C   0  0
   13.6971    5.0000    0.0000 C   0  0
   12.9723    5.4153    0.0000 C   0  0
   12.2476    5.0000    0.0000 C   0  0
   11.5228    5.4153    0.0000 C   0  0
   10.7980    5.0000    0.0000 C   0  0
   10.0733    5.4153    0.0000 C   0  0
    9.3485    5.0000    0.0000 C   0  0
    8.6238    5.4153    0.0000 C   0  0
    7.8990    5.0000    0.0000 C   0  0
    7.1743    5.4153    0.0000 C   0  0
    6.4495    5.0000    0.0000 C   0  0
    5.7248    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030266

> <Synonyms>
LMFA01030266

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030266

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\CC(=O)O

> <MMDid>
20990

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9574    5.4186    0.0000 C   0  0
   16.6823    5.0000    0.0000 O   0  0
   15.9574    6.0889    0.0000 O   0  0
   15.2272    5.0000    0.0000 C   0  0
   14.4967    5.4186    0.0000 C   0  0
   13.7662    5.0000    0.0000 C   0  0
   13.0357    5.4186    0.0000 C   0  0
   12.3052    5.0000    0.0000 C   0  0
   11.5746    5.0000    0.0000 C   0  0
   10.8441    5.4186    0.0000 C   0  0
   10.1136    5.0000    0.0000 C   0  0
    9.3831    5.4186    0.0000 C   0  0
    8.6526    5.0000    0.0000 C   0  0
    7.9221    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030267

> <Synonyms>
LMFA01030267

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030267

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCCCC(=O)O

> <MMDid>
20991

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9574    5.4186    0.0000 C   0  0
   16.6823    5.0000    0.0000 O   0  0
   15.9574    6.0889    0.0000 O   0  0
   15.2272    5.0000    0.0000 C   0  0
   14.4967    5.4186    0.0000 C   0  0
   13.7662    5.0000    0.0000 C   0  0
   13.0357    5.4186    0.0000 C   0  0
   12.3052    5.0000    0.0000 C   0  0
   11.5746    5.4186    0.0000 C   0  0
   10.8441    5.0000    0.0000 C   0  0
   10.1136    5.4186    0.0000 C   0  0
    9.3831    5.0000    0.0000 C   0  0
    8.6526    5.0000    0.0000 C   0  0
    7.9221    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030268

> <Synonyms>
LMFA01030268

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030268

> <Canonical_Smiles>
CCC\C=C\C=C/CCCCCCCCC(=O)O

> <MMDid>
20992

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8710    5.4153    0.0000 C   0  0
   16.5902    5.0000    0.0000 O   0  0
   15.8710    6.0803    0.0000 O   0  0
   15.1466    5.0000    0.0000 C   0  0
   14.4218    5.4153    0.0000 C   0  0
   13.6971    5.0000    0.0000 C   0  0
   12.9723    5.4153    0.0000 C   0  0
   12.2476    5.0000    0.0000 C   0  0
   11.5228    5.4153    0.0000 C   0  0
   10.7980    5.0000    0.0000 C   0  0
   10.0733    5.4153    0.0000 C   0  0
    9.3485    5.0000    0.0000 C   0  0
    8.6238    5.4153    0.0000 C   0  0
    7.8990    5.0000    0.0000 C   0  0
    7.1743    5.4153    0.0000 C   0  0
    6.4495    5.0000    0.0000 C   0  0
    5.7248    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030269

> <Synonyms>
LMFA01030269

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030269

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C=C\C(=O)O

> <MMDid>
20993

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9574    5.4186    0.0000 C   0  0
   16.6823    5.0000    0.0000 O   0  0
   15.9574    6.0889    0.0000 O   0  0
   15.2272    5.0000    0.0000 C   0  0
   14.4967    5.4186    0.0000 C   0  0
   13.7662    5.0000    0.0000 C   0  0
   13.0357    5.0000    0.0000 C   0  0
   12.3052    5.4186    0.0000 C   0  0
   11.5746    5.0000    0.0000 C   0  0
   10.8441    5.4186    0.0000 C   0  0
   10.1136    5.0000    0.0000 C   0  0
    9.3831    5.4186    0.0000 C   0  0
    8.6526    5.0000    0.0000 C   0  0
    7.9221    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030270

> <Synonyms>
LMFA01030270

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030270

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/C=C/C(=O)O

> <MMDid>
20994

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.0452    5.4220    0.0000 C   0  0
   16.7758    5.0000    0.0000 O   0  0
   16.0452    6.0976    0.0000 O   0  0
   15.3091    5.0000    0.0000 C   0  0
   14.5728    5.4220    0.0000 C   0  0
   13.8364    5.4220    0.0000 C   0  0
   13.1000    5.0000    0.0000 C   0  0
   12.3637    5.4220    0.0000 C   0  0
   11.6273    5.0000    0.0000 C   0  0
   10.8909    5.4220    0.0000 C   0  0
   10.1546    5.0000    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9455    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030271

> <Synonyms>
LMFA01030271

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030271

> <Canonical_Smiles>
CCCCCC\C=C/CCCC\C=C/CC(=O)O

> <MMDid>
20995

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8710    5.4153    0.0000 C   0  0
   16.5902    5.0000    0.0000 O   0  0
   15.8710    6.0803    0.0000 O   0  0
   15.1466    5.0000    0.0000 C   0  0
   14.4218    5.4153    0.0000 C   0  0
   13.6971    5.0000    0.0000 C   0  0
   12.9723    5.4153    0.0000 C   0  0
   12.2476    5.0000    0.0000 C   0  0
   11.5228    5.4153    0.0000 C   0  0
   10.7980    5.0000    0.0000 C   0  0
   10.0733    5.4153    0.0000 C   0  0
    9.3485    5.0000    0.0000 C   0  0
    8.6238    5.4153    0.0000 C   0  0
    7.8990    5.0000    0.0000 C   0  0
    7.1743    5.4153    0.0000 C   0  0
    6.4495    5.0000    0.0000 C   0  0
    5.7248    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030272

> <Synonyms>
LMFA01030272

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030272

> <Canonical_Smiles>
CCCCCC\C=C\C\C=C\CCCCC(=O)O

> <MMDid>
20996

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.0452    5.4220    0.0000 C   0  0
   16.7758    5.0000    0.0000 O   0  0
   16.0452    6.0976    0.0000 O   0  0
   15.3091    5.0000    0.0000 C   0  0
   14.5728    5.4220    0.0000 C   0  0
   13.8364    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3637    5.0000    0.0000 C   0  0
   11.6273    5.0000    0.0000 C   0  0
   10.8909    5.4220    0.0000 C   0  0
   10.1546    5.0000    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9455    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030273

> <Synonyms>
LMFA01030273

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030273

> <Canonical_Smiles>
CCCCCC\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
20997

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.0452    5.4220    0.0000 C   0  0
   16.7758    5.0000    0.0000 O   0  0
   16.0452    6.0976    0.0000 O   0  0
   15.3091    5.0000    0.0000 C   0  0
   14.5728    5.4220    0.0000 C   0  0
   13.8364    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3637    5.0000    0.0000 C   0  0
   11.6273    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1546    5.0000    0.0000 C   0  0
    9.4182    5.4220    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9455    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030274

> <Synonyms>
LMFA01030274

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030274

> <Canonical_Smiles>
CCCCC\C=C/C=C\CCCCCCC(=O)O

> <MMDid>
20998

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.0452    5.4220    0.0000 C   0  0
   16.7758    5.0000    0.0000 O   0  0
   16.0452    6.0976    0.0000 O   0  0
   15.3091    5.0000    0.0000 C   0  0
   14.5728    5.4220    0.0000 C   0  0
   13.8364    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3637    5.0000    0.0000 C   0  0
   11.6273    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1546    5.4220    0.0000 C   0  0
    9.4182    5.4220    0.0000 C   0  0
    8.6818    5.0000    0.0000 C   0  0
    7.9455    5.4220    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030275

> <Synonyms>
LMFA01030275

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030275

> <Canonical_Smiles>
CCC\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
20999

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.1344    5.4254    0.0000 C   0  0
   16.8709    5.0000    0.0000 O   0  0
   16.1344    6.1065    0.0000 O   0  0
   15.3924    5.0000    0.0000 C   0  0
   14.6501    5.4254    0.0000 C   0  0
   13.9077    5.0000    0.0000 C   0  0
   13.1654    5.4254    0.0000 C   0  0
   12.4231    5.0000    0.0000 C   0  0
   11.6808    5.4254    0.0000 C   0  0
   10.9385    5.4254    0.0000 C   0  0
   10.1962    5.0000    0.0000 C   0  0
    9.4539    5.4254    0.0000 C   0  0
    8.7116    5.4254    0.0000 C   0  0
    7.9692    5.0000    0.0000 C   0  0
    7.2269    5.4254    0.0000 C   0  0
    6.4846    5.4254    0.0000 C   0  0
    5.7423    5.0000    0.0000 C   0  0
    5.0000    5.4254    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030276

> <Synonyms>
LMFA01030276

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030276

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
21000

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.0452    5.4220    0.0000 C   0  0
   16.7758    5.0000    0.0000 O   0  0
   16.0452    6.0976    0.0000 O   0  0
   15.3091    5.0000    0.0000 C   0  0
   14.5728    5.4220    0.0000 C   0  0
   13.8364    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3637    5.0000    0.0000 C   0  0
   11.6273    5.0000    0.0000 C   0  0
   10.8909    5.4220    0.0000 C   0  0
   10.1546    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9455    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030277

> <Synonyms>
LMFA01030277

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030277

> <Canonical_Smiles>
CCC\C=C\CC\C=C/C=C\CC\C=C\C(=O)O

> <MMDid>
21001

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.1344    5.4254    0.0000 C   0  0
   16.8709    5.0000    0.0000 O   0  0
   16.1344    6.1065    0.0000 O   0  0
   15.3924    5.0000    0.0000 C   0  0
   14.6501    5.4254    0.0000 C   0  0
   13.9077    5.0000    0.0000 C   0  0
   13.1654    5.4254    0.0000 C   0  0
   12.4231    5.0000    0.0000 C   0  0
   11.6808    5.0000    0.0000 C   0  0
   10.9385    5.4254    0.0000 C   0  0
   10.1962    5.4254    0.0000 C   0  0
    9.4539    5.0000    0.0000 C   0  0
    8.7116    5.4254    0.0000 C   0  0
    7.9692    5.0000    0.0000 C   0  0
    7.2269    5.0000    0.0000 C   0  0
    6.4846    5.4254    0.0000 C   0  0
    5.7423    5.0000    0.0000 C   0  0
    5.0000    5.4254    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030278

> <Synonyms>
LMFA01030278

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030278

> <Canonical_Smiles>
CCC\C=C/CC\C=C/C=C\CC\C=C\C(=O)O

> <MMDid>
21002

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.1344    5.4254    0.0000 C   0  0
   16.8709    5.0000    0.0000 O   0  0
   16.1344    6.1065    0.0000 O   0  0
   15.3924    5.0000    0.0000 C   0  0
   14.6501    5.0000    0.0000 C   0  0
   13.9077    5.4254    0.0000 C   0  0
   13.1654    5.0000    0.0000 C   0  0
   12.4231    5.4254    0.0000 C   0  0
   11.6808    5.4254    0.0000 C   0  0
   10.9385    5.0000    0.0000 C   0  0
   10.1962    5.0000    0.0000 C   0  0
    9.4539    5.4254    0.0000 C   0  0
    8.7116    5.0000    0.0000 C   0  0
    7.9692    5.4254    0.0000 C   0  0
    7.2269    5.0000    0.0000 C   0  0
    6.4846    5.4254    0.0000 C   0  0
    5.7423    5.0000    0.0000 C   0  0
    5.0000    5.4254    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030279

> <Synonyms>
LMFA01030279

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030279

> <Canonical_Smiles>
CCC\C=C\CC\C=C/C=C\CC\C=C/C(=O)O

> <MMDid>
21003

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.2250    5.4288    0.0000 C   0  0
   16.9675    5.0000    0.0000 O   0  0
   16.2250    6.1155    0.0000 O   0  0
   15.4770    5.0000    0.0000 C   0  0
   14.7286    5.0000    0.0000 C   0  0
   13.9803    5.4288    0.0000 C   0  0
   13.2319    5.0000    0.0000 C   0  0
   12.4836    5.4288    0.0000 C   0  0
   11.7352    5.4288    0.0000 C   0  0
   10.9868    5.0000    0.0000 C   0  0
   10.2385    5.0000    0.0000 C   0  0
    9.4901    5.4288    0.0000 C   0  0
    8.7418    5.0000    0.0000 C   0  0
    7.9934    5.4288    0.0000 C   0  0
    7.2451    5.4288    0.0000 C   0  0
    6.4967    5.0000    0.0000 C   0  0
    5.7484    5.4288    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030280

> <Synonyms>
LMFA01030280

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030280

> <Canonical_Smiles>
CCC\C=C/CC\C=C/C=C\CC\C=C/C(=O)O

> <MMDid>
21004

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   16.2250    5.4288    0.0000 C   0  0
   16.9675    5.0000    0.0000 O   0  0
   16.2250    6.1155    0.0000 O   0  0
   15.4770    5.0000    0.0000 C   0  0
   14.7286    5.4288    0.0000 C   0  0
   13.9803    5.0000    0.0000 C   0  0
   13.2319    5.0000    0.0000 C   0  0
   12.4836    5.4288    0.0000 C   0  0
   11.7352    5.0000    0.0000 C   0  0
   10.9868    5.0000    0.0000 C   0  0
   10.2385    5.4288    0.0000 C   0  0
    9.4901    5.0000    0.0000 C   0  0
    8.7418    5.0000    0.0000 C   0  0
    7.9934    5.4288    0.0000 C   0  0
    7.2451    5.0000    0.0000 C   0  0
    6.4967    5.0000    0.0000 C   0  0
    5.7484    5.4288    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030281

> <Synonyms>
LMFA01030281

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030281

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
21005

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3064    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8638    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4153    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9668    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5183    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0698    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6213    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1728    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030282

> <Synonyms>
LMFA01030282

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030282

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCC(=O)O

> <MMDid>
21006

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.6746    5.4181    0.0000 C   0  0
   17.3986    5.0000    0.0000 O   0  0
   16.6746    6.0876    0.0000 O   0  0
   15.9452    5.0000    0.0000 C   0  0
   15.2155    5.4181    0.0000 C   0  0
   14.4859    5.0000    0.0000 C   0  0
   13.7562    5.4181    0.0000 C   0  0
   13.0265    5.0000    0.0000 C   0  0
   12.2968    5.4181    0.0000 C   0  0
   11.5671    5.0000    0.0000 C   0  0
   10.8375    5.4181    0.0000 C   0  0
   10.1078    5.0000    0.0000 C   0  0
    9.3781    5.0000    0.0000 C   0  0
    8.6484    5.4181    0.0000 C   0  0
    7.9187    5.0000    0.0000 C   0  0
    7.1890    5.4181    0.0000 C   0  0
    6.4594    5.0000    0.0000 C   0  0
    5.7297    5.4181    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030283

> <Synonyms>
LMFA01030283

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030283

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCC(=O)O

> <MMDid>
21007

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3064    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8638    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4153    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9668    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5183    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0698    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6213    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1728    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030284

> <Synonyms>
LMFA01030284

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030284

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCC=C

> <MMDid>
21008

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.6746    5.4181    0.0000 C   0  0
   17.3986    5.0000    0.0000 O   0  0
   16.6746    6.0876    0.0000 O   0  0
   15.9452    5.0000    0.0000 C   0  0
   15.2155    5.0000    0.0000 C   0  0
   14.4859    5.4181    0.0000 C   0  0
   13.7562    5.0000    0.0000 C   0  0
   13.0265    5.4181    0.0000 C   0  0
   12.2968    5.0000    0.0000 C   0  0
   11.5671    5.4181    0.0000 C   0  0
   10.8375    5.0000    0.0000 C   0  0
   10.1078    5.4181    0.0000 C   0  0
    9.3781    5.0000    0.0000 C   0  0
    8.6484    5.4181    0.0000 C   0  0
    7.9187    5.0000    0.0000 C   0  0
    7.1890    5.4181    0.0000 C   0  0
    6.4594    5.0000    0.0000 C   0  0
    5.7297    5.4181    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030285

> <Synonyms>
LMFA01030285

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030285

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/C(=O)O

> <MMDid>
21009

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.6746    5.4181    0.0000 C   0  0
   17.3986    5.0000    0.0000 O   0  0
   16.6746    6.0876    0.0000 O   0  0
   15.9452    5.0000    0.0000 C   0  0
   15.2155    5.4181    0.0000 C   0  0
   14.4859    5.0000    0.0000 C   0  0
   13.7562    5.4181    0.0000 C   0  0
   13.0265    5.0000    0.0000 C   0  0
   12.2968    5.4181    0.0000 C   0  0
   11.5671    5.4181    0.0000 C   0  0
   10.8375    5.0000    0.0000 C   0  0
   10.1078    5.4181    0.0000 C   0  0
    9.3781    5.0000    0.0000 C   0  0
    8.6484    5.4181    0.0000 C   0  0
    7.9187    5.0000    0.0000 C   0  0
    7.1890    5.4181    0.0000 C   0  0
    6.4594    5.0000    0.0000 C   0  0
    5.7297    5.4181    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030286

> <Synonyms>
LMFA01030286

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030286

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCCCCC(=O)O

> <MMDid>
21010

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3064    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8638    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4153    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9668    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5183    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0698    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6213    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1728    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030287

> <Synonyms>
LMFA01030287

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030287

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCC(=O)O

> <MMDid>
21011

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.6746    5.4181    0.0000 C   0  0
   17.3986    5.0000    0.0000 O   0  0
   16.6746    6.0876    0.0000 O   0  0
   15.9452    5.0000    0.0000 C   0  0
   15.2155    5.4181    0.0000 C   0  0
   14.4859    5.0000    0.0000 C   0  0
   13.7562    5.4181    0.0000 C   0  0
   13.0265    5.0000    0.0000 C   0  0
   12.2968    5.4181    0.0000 C   0  0
   11.5671    5.0000    0.0000 C   0  0
   10.8375    5.0000    0.0000 C   0  0
   10.1078    5.4181    0.0000 C   0  0
    9.3781    5.0000    0.0000 C   0  0
    8.6484    5.4181    0.0000 C   0  0
    7.9187    5.0000    0.0000 C   0  0
    7.1890    5.4181    0.0000 C   0  0
    6.4594    5.0000    0.0000 C   0  0
    5.7297    5.4181    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030288

> <Synonyms>
LMFA01030288

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030288

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCC(=O)O

> <MMDid>
21012

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3064    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8638    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4153    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9668    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5183    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0698    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6213    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1728    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030289

> <Synonyms>
LMFA01030289

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030289

> <Canonical_Smiles>
CCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
21013

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.0000    0.0000 C   0  0
   10.1026    5.4177    0.0000 C   0  0
    9.3736    5.0000    0.0000 C   0  0
    8.6447    5.4177    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030290

> <Synonyms>
LMFA01030290

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030290

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
21014

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.0000    0.0000 C   0  0
   10.1026    5.4177    0.0000 C   0  0
    9.3736    5.0000    0.0000 C   0  0
    8.6447    5.4177    0.0000 C   0  0
    7.9158    5.0000    0.0000 C   0  0
    7.1868    5.4177    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030291

> <Synonyms>
LMFA01030291

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030291

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCCCC(=O)O

> <MMDid>
21015

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.0000    0.0000 C   0  0
   10.1026    5.4177    0.0000 C   0  0
    9.3736    5.0000    0.0000 C   0  0
    8.6447    5.4177    0.0000 C   0  0
    7.9158    5.0000    0.0000 C   0  0
    7.1868    5.4177    0.0000 C   0  0
    6.4579    5.0000    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030292

> <Synonyms>
LMFA01030292

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030292

> <Canonical_Smiles>
C\C=C/CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21016

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030293

> <Synonyms>
LMFA01030293

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030293

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCC=C

> <MMDid>
21017

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.4177    0.0000 C   0  0
   14.4762    5.0000    0.0000 C   0  0
   13.7472    5.4177    0.0000 C   0  0
   13.0183    5.0000    0.0000 C   0  0
   12.2894    5.4177    0.0000 C   0  0
   11.5604    5.0000    0.0000 C   0  0
   10.8315    5.4177    0.0000 C   0  0
   10.1026    5.0000    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030294

> <Synonyms>
LMFA01030294

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030294

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/CC(=O)O

> <MMDid>
21018

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.0000    0.0000 C   0  0
   13.7472    5.4177    0.0000 C   0  0
   13.0183    5.0000    0.0000 C   0  0
   12.2894    5.4177    0.0000 C   0  0
   11.5604    5.0000    0.0000 C   0  0
   10.8315    5.4177    0.0000 C   0  0
   10.1026    5.0000    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030295

> <Synonyms>
LMFA01030295

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030295

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/CCC(=O)O

> <MMDid>
21019

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.4177    0.0000 C   0  0
   13.0183    5.0000    0.0000 C   0  0
   12.2894    5.4177    0.0000 C   0  0
   11.5604    5.0000    0.0000 C   0  0
   10.8315    5.4177    0.0000 C   0  0
   10.1026    5.0000    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030296

> <Synonyms>
LMFA01030296

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030296

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/CCCC(=O)O

> <MMDid>
21020

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030297

> <Synonyms>
LMFA01030297

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030297

> <Canonical_Smiles>
CCC\C=C\CC\C=C\CCCCCCCCC(=O)O

> <MMDid>
21021

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030298

> <Synonyms>
LMFA01030298

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030298

> <Canonical_Smiles>
CCC\C=C/CC\C=C/CCCCCCCCC(=O)O

> <MMDid>
21022

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030299

> <Synonyms>
LMFA01030299

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030299

> <Canonical_Smiles>
CCC\C=C/C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21023

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.0000    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030300

> <Synonyms>
LMFA01030300

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030300

> <Canonical_Smiles>
CC\C=C/CC\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21024

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030301

> <Synonyms>
LMFA01030301

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030301

> <Canonical_Smiles>
C\C=C\CC\C=C\CCCCCCCCCCC(=O)O

> <MMDid>
21025

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.0000    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030302

> <Synonyms>
LMFA01030302

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030302

> <Canonical_Smiles>
CC\C=C/C\C=C/CCCCCCCCCCC(=O)O

> <MMDid>
21026

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030303

> <Synonyms>
LMFA01030303

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030303

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC\C=C\CCC=C

> <MMDid>
21027

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.0000    0.0000 C   0  0
    6.4683    5.4207    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030304

> <Synonyms>
LMFA01030304

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030304

> <Canonical_Smiles>
C\C=C/C\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
21028

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030305

> <Synonyms>
LMFA01030305

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030305

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC\C=C\CC=C

> <MMDid>
21029

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030306

> <Synonyms>
LMFA01030306

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030306

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)O

> <MMDid>
21030

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030307

> <Synonyms>
LMFA01030307

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030307

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\CC\C=C\C(=O)O

> <MMDid>
21031

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.0000    0.0000 C   0  0
   15.2780    5.4207    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030308

> <Synonyms>
LMFA01030308

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030308

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/C\C=C/C(=O)O

> <MMDid>
21032

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.0000    0.0000 C   0  0
   15.2780    5.4207    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030309

> <Synonyms>
LMFA01030309

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030309

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CC\C=C/C(=O)O

> <MMDid>
21033

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030310

> <Synonyms>
LMFA01030310

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030310

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CC\C=C\CC(=O)O

> <MMDid>
21034

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.4207    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030311

> <Synonyms>
LMFA01030311

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030311

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCC\C=C/CC(=O)O

> <MMDid>
21035

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.4207    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030312

> <Synonyms>
LMFA01030312

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030312

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/C\C=C/CC(=O)O

> <MMDid>
21036

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.4207    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030313

> <Synonyms>
LMFA01030313

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030313

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CC\C=C/CC(=O)O

> <MMDid>
21037

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030314

> <Synonyms>
LMFA01030314

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030314

> <Canonical_Smiles>
CCCCCCCC\C=C\CCC\C=C\CCC(=O)O

> <MMDid>
21038

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030315

> <Synonyms>
LMFA01030315

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030315

> <Canonical_Smiles>
CCCCCCCCC\C=C\CC\C=C\CCC(=O)O

> <MMDid>
21039

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030316

> <Synonyms>
LMFA01030316

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030316

> <Canonical_Smiles>
CCCCCCCCCC\C=C/C\C=C/CCC(=O)O

> <MMDid>
21040

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.0000    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030317

> <Synonyms>
LMFA01030317

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030317

> <Canonical_Smiles>
CCCCCCCCC\C=C/CC\C=C/CCC(=O)O

> <MMDid>
21041

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030318

> <Synonyms>
LMFA01030318

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030318

> <Canonical_Smiles>
CCCCCCC\C=C\CCC\C=C\CCCC(=O)O

> <MMDid>
21042

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030319

> <Synonyms>
LMFA01030319

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030319

> <Canonical_Smiles>
CCCCCC\C=C\CCCC\C=C\CCCC(=O)O

> <MMDid>
21043

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030320

> <Synonyms>
LMFA01030320

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030320

> <Canonical_Smiles>
CCCCCCCCCCCC=C=CCCCC(=O)O

> <MMDid>
21044

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.4177    0.0000 C   0  0
   10.1026    5.0000    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030321

> <Synonyms>
LMFA01030321

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030321

> <Canonical_Smiles>
CCCCCCCC\C=C/CC\C=C\CCCC(=O)O

> <MMDid>
21045

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030322

> <Synonyms>
LMFA01030322

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030322

> <Canonical_Smiles>
CCCCCC\C=C/CCCC\C=C/CCCC(=O)O

> <MMDid>
21046

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030323

> <Synonyms>
LMFA01030323

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030323

> <Canonical_Smiles>
CCCCCCCCC\C=C/C\C=C/CCCC(=O)O

> <MMDid>
21047

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.4177    0.0000 C   0  0
   13.0183    5.0000    0.0000 C   0  0
   12.2894    5.4177    0.0000 C   0  0
   11.5604    5.0000    0.0000 C   0  0
   10.8315    5.4177    0.0000 C   0  0
   10.1026    5.0000    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030324

> <Synonyms>
LMFA01030324

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030324

> <Canonical_Smiles>
CCCCCCCC\C=C\CC\C=C/CCCC(=O)O

> <MMDid>
21048

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030325

> <Synonyms>
LMFA01030325

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030325

> <Canonical_Smiles>
CCCCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
21049

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030326

> <Synonyms>
LMFA01030326

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030326

> <Canonical_Smiles>
CCCCCC\C=C\CCC\C=C\CCCCC(=O)O

> <MMDid>
21050

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030327

> <Synonyms>
LMFA01030327

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030327

> <Canonical_Smiles>
CCCCCCC\C=C\CC\C=C\CCCCC(=O)O

> <MMDid>
21051

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.0000    0.0000 C   0  0
   10.1026    5.4177    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030328

> <Synonyms>
LMFA01030328

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030328

> <Canonical_Smiles>
CCCCCC\C=C/CCC\C=C\CCCCC(=O)O

> <MMDid>
21052

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030329

> <Synonyms>
LMFA01030329

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030329

> <Canonical_Smiles>
CCCCC\C=C\CCCC\C=C\CCCCC(=O)O

> <MMDid>
21053

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030330

> <Synonyms>
LMFA01030330

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030330

> <Canonical_Smiles>
CCCCCCCC\C=C\C\C=C\CCCCC(=O)O

> <MMDid>
21054

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030331

> <Synonyms>
LMFA01030331

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030331

> <Canonical_Smiles>
CCCCCC\C=C/CCC\C=C/CCCCC(=O)O

> <MMDid>
21055

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030332

> <Synonyms>
LMFA01030332

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030332

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
21056

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030333

> <Synonyms>
LMFA01030333

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030333

> <Canonical_Smiles>
CCCCC\C=C\CCC\C=C\CCCCCC(=O)O

> <MMDid>
21057

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030334

> <Synonyms>
LMFA01030334

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030334

> <Canonical_Smiles>
CCCCCCC\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
21058

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030335

> <Synonyms>
LMFA01030335

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030335

> <Canonical_Smiles>
CCCCCC\C=C/CC\C=C/CCCCCC(=O)O

> <MMDid>
21059

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030336

> <Synonyms>
LMFA01030336

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030336

> <Canonical_Smiles>
CCCCCC\C=C\C\C=C\CCCCCCC(=O)O

> <MMDid>
21060

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030337

> <Synonyms>
LMFA01030337

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030337

> <Canonical_Smiles>
CCCCC\C=C\CC\C=C\CCCCCCC(=O)O

> <MMDid>
21061

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030338

> <Synonyms>
LMFA01030338

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030338

> <Canonical_Smiles>
CCCC\C=C\CC\C=C\CCCCCCCC(=O)O

> <MMDid>
21062

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030339

> <Synonyms>
LMFA01030339

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030339

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)O

> <MMDid>
21063

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030340

> <Synonyms>
LMFA01030340

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030340

> <Canonical_Smiles>
C\C=C\CCCCCCCCC=C=CCCCC(=O)O

> <MMDid>
21064

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030341

> <Synonyms>
LMFA01030341

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030341

> <Canonical_Smiles>
CCCCCC\C=C\C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
21065

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030342

> <Synonyms>
LMFA01030342

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030342

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
21066

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.4207    0.0000 C   0  0
   13.0756    5.0000    0.0000 C   0  0
   12.3415    5.4207    0.0000 C   0  0
   11.6073    5.0000    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030343

> <Synonyms>
LMFA01030343

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030343

> <Canonical_Smiles>
CCCCC\C=C\C\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
21067

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.5700    5.4237    0.0000 C   0  0
   18.3037    5.0000    0.0000 O   0  0
   17.5700    6.1022    0.0000 O   0  0
   16.8309    5.0000    0.0000 C   0  0
   16.0914    5.4237    0.0000 C   0  0
   15.3520    5.0000    0.0000 C   0  0
   14.6126    5.4237    0.0000 C   0  0
   13.8732    5.4237    0.0000 C   0  0
   13.1337    5.0000    0.0000 C   0  0
   12.3943    5.4237    0.0000 C   0  0
   11.6549    5.0000    0.0000 C   0  0
   10.9154    5.0000    0.0000 C   0  0
   10.1760    5.4237    0.0000 C   0  0
    9.4366    5.0000    0.0000 C   0  0
    8.6971    5.0000    0.0000 C   0  0
    7.9577    5.4237    0.0000 C   0  0
    7.2183    5.0000    0.0000 C   0  0
    6.4789    5.4237    0.0000 C   0  0
    5.7394    5.0000    0.0000 C   0  0
    5.0000    5.4237    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030344

> <Synonyms>
LMFA01030344

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030344

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
21068

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030345

> <Synonyms>
LMFA01030345

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030345

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/CCCCCC(=O)O

> <MMDid>
21069

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.5700    5.4237    0.0000 C   0  0
   18.3037    5.0000    0.0000 O   0  0
   17.5700    6.1022    0.0000 O   0  0
   16.8309    5.0000    0.0000 C   0  0
   16.0914    5.4237    0.0000 C   0  0
   15.3520    5.0000    0.0000 C   0  0
   14.6126    5.4237    0.0000 C   0  0
   13.8732    5.0000    0.0000 C   0  0
   13.1337    5.4237    0.0000 C   0  0
   12.3943    5.4237    0.0000 C   0  0
   11.6549    5.0000    0.0000 C   0  0
   10.9154    5.0000    0.0000 C   0  0
   10.1760    5.4237    0.0000 C   0  0
    9.4366    5.0000    0.0000 C   0  0
    8.6971    5.0000    0.0000 C   0  0
    7.9577    5.4237    0.0000 C   0  0
    7.2183    5.0000    0.0000 C   0  0
    6.4789    5.4237    0.0000 C   0  0
    5.7394    5.0000    0.0000 C   0  0
    5.0000    5.4237    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030346

> <Synonyms>
LMFA01030346

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030346

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C\CCCCCC(=O)O

> <MMDid>
21070

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030347

> <Synonyms>
LMFA01030347

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030347

> <Canonical_Smiles>
CCCC\C=C/C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
21071

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.0000    0.0000 C   0  0
   10.1026    5.4177    0.0000 C   0  0
    9.3736    5.0000    0.0000 C   0  0
    8.6447    5.4177    0.0000 C   0  0
    7.9158    5.0000    0.0000 C   0  0
    7.1868    5.4177    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030348

> <Synonyms>
LMFA01030348

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030348

> <Canonical_Smiles>
CC\C=C/C\C=C\C\C=C\CCCCCCCC(=O)O

> <MMDid>
21072

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.0000    0.0000 C   0  0
   10.1026    5.4177    0.0000 C   0  0
    9.3736    5.0000    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030349

> <Synonyms>
LMFA01030349

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030349

> <Canonical_Smiles>
CC\C=C\C\C=C/C\C=C\CCCCCCCC(=O)O

> <MMDid>
21073

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.0000    0.0000 C   0  0
   10.1390    5.4207    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.0000    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030350

> <Synonyms>
LMFA01030350

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030350

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C\CCCCCCCC(=O)O

> <MMDid>
21074

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3916    5.4177    0.0000 C   0  0
   18.1149    5.0000    0.0000 O   0  0
   17.3916    6.0865    0.0000 O   0  0
   16.6630    5.0000    0.0000 C   0  0
   15.9341    5.4177    0.0000 C   0  0
   15.2051    5.0000    0.0000 C   0  0
   14.4762    5.4177    0.0000 C   0  0
   13.7472    5.0000    0.0000 C   0  0
   13.0183    5.4177    0.0000 C   0  0
   12.2894    5.0000    0.0000 C   0  0
   11.5604    5.4177    0.0000 C   0  0
   10.8315    5.4177    0.0000 C   0  0
   10.1026    5.0000    0.0000 C   0  0
    9.3736    5.4177    0.0000 C   0  0
    8.6447    5.0000    0.0000 C   0  0
    7.9158    5.4177    0.0000 C   0  0
    7.1868    5.0000    0.0000 C   0  0
    6.4579    5.4177    0.0000 C   0  0
    5.7289    5.0000    0.0000 C   0  0
    5.0000    5.4177    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030351

> <Synonyms>
LMFA01030351

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030351

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C/CCCCCCCC(=O)O

> <MMDid>
21075

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.0000    0.0000 C   0  0
    7.9366    5.4207    0.0000 C   0  0
    7.2024    5.0000    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030352

> <Synonyms>
LMFA01030352

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030352

> <Canonical_Smiles>
CC\C=C/C\C=C\C\C=C/CCCCCCCC(=O)O

> <MMDid>
21076

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.4207    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030353

> <Synonyms>
LMFA01030353

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030353

> <Canonical_Smiles>
CC\C=C\C\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
21077

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030354

> <Synonyms>
LMFA01030354

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030354

> <Canonical_Smiles>
CCC\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
21078

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030355

> <Synonyms>
LMFA01030355

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030355

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
21079

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.6611    5.4268    0.0000 C   0  0
   18.4001    5.0000    0.0000 O   0  0
   17.6611    6.1101    0.0000 O   0  0
   16.9166    5.0000    0.0000 C   0  0
   16.1718    5.4268    0.0000 C   0  0
   15.4270    5.0000    0.0000 C   0  0
   14.6823    5.4268    0.0000 C   0  0
   13.9375    5.4268    0.0000 C   0  0
   13.1927    5.0000    0.0000 C   0  0
   12.4479    5.4268    0.0000 C   0  0
   11.7031    5.4268    0.0000 C   0  0
   10.9583    5.0000    0.0000 C   0  0
   10.2135    5.4268    0.0000 C   0  0
    9.4687    5.4268    0.0000 C   0  0
    8.7239    5.0000    0.0000 C   0  0
    7.9792    5.4268    0.0000 C   0  0
    7.2344    5.4268    0.0000 C   0  0
    6.4896    5.0000    0.0000 C   0  0
    5.7448    5.4268    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030356

> <Synonyms>
LMFA01030356

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030356

> <Canonical_Smiles>
CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
21080

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4802    5.4207    0.0000 C   0  0
   18.2086    5.0000    0.0000 O   0  0
   17.4802    6.0943    0.0000 O   0  0
   16.7463    5.0000    0.0000 C   0  0
   16.0122    5.4207    0.0000 C   0  0
   15.2780    5.0000    0.0000 C   0  0
   14.5439    5.4207    0.0000 C   0  0
   13.8098    5.0000    0.0000 C   0  0
   13.0756    5.4207    0.0000 C   0  0
   12.3415    5.0000    0.0000 C   0  0
   11.6073    5.4207    0.0000 C   0  0
   10.8732    5.4207    0.0000 C   0  0
   10.1390    5.0000    0.0000 C   0  0
    9.4049    5.0000    0.0000 C   0  0
    8.6707    5.4207    0.0000 C   0  0
    7.9366    5.0000    0.0000 C   0  0
    7.2024    5.4207    0.0000 C   0  0
    6.4683    5.0000    0.0000 C   0  0
    5.7341    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030358

> <Synonyms>
LMFA01030358

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030358

> <Canonical_Smiles>
CC\C=C\C=C\C=C/C=C\CCCCCCCC(=O)O

> <MMDid>
21081

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3043    5.4148    0.0000 C   0  0
   18.0225    5.0000    0.0000 O   0  0
   17.3043    6.0789    0.0000 O   0  0
   16.5808    5.0000    0.0000 C   0  0
   15.8570    5.4148    0.0000 C   0  0
   15.1332    5.0000    0.0000 C   0  0
   14.4094    5.4148    0.0000 C   0  0
   13.6856    5.0000    0.0000 C   0  0
   12.9618    5.4148    0.0000 C   0  0
   12.2380    5.0000    0.0000 C   0  0
   11.5142    5.4148    0.0000 C   0  0
   10.7904    5.0000    0.0000 C   0  0
   10.0666    5.4148    0.0000 C   0  0
    9.3428    5.0000    0.0000 C   0  0
    8.6190    5.4148    0.0000 C   0  0
    7.8952    5.0000    0.0000 C   0  0
    7.1714    5.4148    0.0000 C   0  0
    6.4476    5.0000    0.0000 C   0  0
    5.7238    5.4148    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030359

> <Synonyms>
LMFA01030359

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030359

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC(=O)O

> <MMDid>
21082

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.7536    5.4299    0.0000 C   0  0
   18.4979    5.0000    0.0000 O   0  0
   17.7536    6.1183    0.0000 O   0  0
   17.0036    5.0000    0.0000 C   0  0
   16.2534    5.4299    0.0000 C   0  0
   15.5032    5.4299    0.0000 C   0  0
   14.7530    5.0000    0.0000 C   0  0
   14.0027    5.4299    0.0000 C   0  0
   13.2525    5.4299    0.0000 C   0  0
   12.5023    5.0000    0.0000 C   0  0
   11.7520    5.4299    0.0000 C   0  0
   11.0018    5.4299    0.0000 C   0  0
   10.2516    5.0000    0.0000 C   0  0
    9.5014    5.4299    0.0000 C   0  0
    8.7511    5.4299    0.0000 C   0  0
    8.0009    5.0000    0.0000 C   0  0
    7.2507    5.4299    0.0000 C   0  0
    6.5005    5.4299    0.0000 C   0  0
    5.7502    5.0000    0.0000 C   0  0
    5.0000    5.4299    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030360

> <Synonyms>
LMFA01030360

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030360

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(=O)O

> <MMDid>
21083

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0209    5.4145    0.0000 C   0  0
   18.7386    5.0000    0.0000 O   0  0
   18.0209    6.0783    0.0000 O   0  0
   17.2978    5.0000    0.0000 C   0  0
   16.5744    5.4145    0.0000 C   0  0
   15.8510    5.0000    0.0000 C   0  0
   15.1276    5.4145    0.0000 C   0  0
   14.4042    5.0000    0.0000 C   0  0
   13.6808    5.4145    0.0000 C   0  0
   12.9574    5.0000    0.0000 C   0  0
   12.2340    5.4145    0.0000 C   0  0
   11.5106    5.0000    0.0000 C   0  0
   10.7872    5.4145    0.0000 C   0  0
   10.0638    5.0000    0.0000 C   0  0
    9.3404    5.4145    0.0000 C   0  0
    8.6170    5.0000    0.0000 C   0  0
    7.8936    5.4145    0.0000 C   0  0
    7.1702    5.0000    0.0000 C   0  0
    6.4468    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4145    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030361

> <Synonyms>
LMFA01030361

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030361

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCC(=O)O

> <MMDid>
21084

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.1085    5.4173    0.0000 C   0  0
   18.8311    5.0000    0.0000 O   0  0
   18.1085    6.0855    0.0000 O   0  0
   17.3806    5.0000    0.0000 C   0  0
   16.6523    5.4173    0.0000 C   0  0
   15.9240    5.0000    0.0000 C   0  0
   15.1958    5.4173    0.0000 C   0  0
   14.4675    5.0000    0.0000 C   0  0
   13.7392    5.4173    0.0000 C   0  0
   13.0110    5.0000    0.0000 C   0  0
   12.2827    5.4173    0.0000 C   0  0
   11.5544    5.0000    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   10.0979    5.4173    0.0000 C   0  0
    9.3696    5.0000    0.0000 C   0  0
    8.6413    5.4173    0.0000 C   0  0
    7.9131    5.0000    0.0000 C   0  0
    7.1848    5.4173    0.0000 C   0  0
    6.4565    5.0000    0.0000 C   0  0
    5.7283    5.4173    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030362

> <Synonyms>
LMFA01030362

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030362

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCC(=O)O

> <MMDid>
21085

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0209    5.4145    0.0000 C   0  0
   18.7386    5.0000    0.0000 O   0  0
   18.0209    6.0783    0.0000 O   0  0
   17.2978    5.0000    0.0000 C   0  0
   16.5744    5.4145    0.0000 C   0  0
   15.8510    5.0000    0.0000 C   0  0
   15.1276    5.4145    0.0000 C   0  0
   14.4042    5.0000    0.0000 C   0  0
   13.6808    5.4145    0.0000 C   0  0
   12.9574    5.0000    0.0000 C   0  0
   12.2340    5.4145    0.0000 C   0  0
   11.5106    5.0000    0.0000 C   0  0
   10.7872    5.4145    0.0000 C   0  0
   10.0638    5.0000    0.0000 C   0  0
    9.3404    5.4145    0.0000 C   0  0
    8.6170    5.0000    0.0000 C   0  0
    7.8936    5.4145    0.0000 C   0  0
    7.1702    5.0000    0.0000 C   0  0
    6.4468    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4145    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030363

> <Synonyms>
LMFA01030363

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030363

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\CCCCCC(=O)O

> <MMDid>
21086

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.1085    5.4173    0.0000 C   0  0
   18.8311    5.0000    0.0000 O   0  0
   18.1085    6.0855    0.0000 O   0  0
   17.3806    5.0000    0.0000 C   0  0
   16.6523    5.4173    0.0000 C   0  0
   15.9240    5.0000    0.0000 C   0  0
   15.1958    5.4173    0.0000 C   0  0
   14.4675    5.0000    0.0000 C   0  0
   13.7392    5.4173    0.0000 C   0  0
   13.0110    5.4173    0.0000 C   0  0
   12.2827    5.0000    0.0000 C   0  0
   11.5544    5.4173    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   10.0979    5.4173    0.0000 C   0  0
    9.3696    5.0000    0.0000 C   0  0
    8.6413    5.4173    0.0000 C   0  0
    7.9131    5.0000    0.0000 C   0  0
    7.1848    5.4173    0.0000 C   0  0
    6.4565    5.0000    0.0000 C   0  0
    5.7283    5.4173    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030364

> <Synonyms>
LMFA01030364

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030364

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCCC(=O)O

> <MMDid>
21087

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0209    5.4145    0.0000 C   0  0
   18.7386    5.0000    0.0000 O   0  0
   18.0209    6.0783    0.0000 O   0  0
   17.2978    5.0000    0.0000 C   0  0
   16.5744    5.4145    0.0000 C   0  0
   15.8510    5.0000    0.0000 C   0  0
   15.1276    5.4145    0.0000 C   0  0
   14.4042    5.0000    0.0000 C   0  0
   13.6808    5.4145    0.0000 C   0  0
   12.9574    5.0000    0.0000 C   0  0
   12.2340    5.4145    0.0000 C   0  0
   11.5106    5.0000    0.0000 C   0  0
   10.7872    5.4145    0.0000 C   0  0
   10.0638    5.0000    0.0000 C   0  0
    9.3404    5.4145    0.0000 C   0  0
    8.6170    5.0000    0.0000 C   0  0
    7.8936    5.4145    0.0000 C   0  0
    7.1702    5.0000    0.0000 C   0  0
    6.4468    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4145    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030365

> <Synonyms>
LMFA01030365

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030365

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCCC(=O)O

> <MMDid>
21088

> <Molecular_Formula>
C19H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030366

> <Synonyms>
LMFA01030366

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030366

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCCCC(=O)O

> <MMDid>
21089

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.8253    5.4170    0.0000 C   0  0
   19.5473    5.0000    0.0000 O   0  0
   18.8253    6.0846    0.0000 O   0  0
   18.0980    5.0000    0.0000 C   0  0
   17.3703    5.4170    0.0000 C   0  0
   16.6426    5.0000    0.0000 C   0  0
   15.9150    5.4170    0.0000 C   0  0
   15.1873    5.0000    0.0000 C   0  0
   14.4597    5.4170    0.0000 C   0  0
   13.7320    5.0000    0.0000 C   0  0
   13.0043    5.4170    0.0000 C   0  0
   12.2767    5.0000    0.0000 C   0  0
   11.5490    5.4170    0.0000 C   0  0
   10.8213    5.0000    0.0000 C   0  0
   10.0937    5.4170    0.0000 C   0  0
    9.3660    5.4170    0.0000 C   0  0
    8.6383    5.0000    0.0000 C   0  0
    7.9107    5.4170    0.0000 C   0  0
    7.1830    5.0000    0.0000 C   0  0
    6.4553    5.4170    0.0000 C   0  0
    5.7277    5.0000    0.0000 C   0  0
    5.0000    5.4170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030367

> <Synonyms>
LMFA01030367

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030367

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
21090

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030368

> <Synonyms>
LMFA01030368

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030368

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCCCCCCCC(=O)O

> <MMDid>
21091

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.8253    5.4170    0.0000 C   0  0
   19.5473    5.0000    0.0000 O   0  0
   18.8253    6.0846    0.0000 O   0  0
   18.0980    5.0000    0.0000 C   0  0
   17.3703    5.4170    0.0000 C   0  0
   16.6426    5.0000    0.0000 C   0  0
   15.9150    5.4170    0.0000 C   0  0
   15.1873    5.0000    0.0000 C   0  0
   14.4597    5.4170    0.0000 C   0  0
   13.7320    5.0000    0.0000 C   0  0
   13.0043    5.4170    0.0000 C   0  0
   12.2767    5.0000    0.0000 C   0  0
   11.5490    5.4170    0.0000 C   0  0
   10.8213    5.0000    0.0000 C   0  0
   10.0937    5.4170    0.0000 C   0  0
    9.3660    5.0000    0.0000 C   0  0
    8.6383    5.4170    0.0000 C   0  0
    7.9107    5.4170    0.0000 C   0  0
    7.1830    5.0000    0.0000 C   0  0
    6.4553    5.4170    0.0000 C   0  0
    5.7277    5.0000    0.0000 C   0  0
    5.0000    5.4170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030369

> <Synonyms>
LMFA01030369

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030369

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCCCCC(=O)O

> <MMDid>
21092

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030370

> <Synonyms>
LMFA01030370

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030370

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\CCCC(=O)O

> <MMDid>
21093

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.8253    5.4170    0.0000 C   0  0
   19.5473    5.0000    0.0000 O   0  0
   18.8253    6.0846    0.0000 O   0  0
   18.0980    5.0000    0.0000 C   0  0
   17.3703    5.4170    0.0000 C   0  0
   16.6426    5.0000    0.0000 C   0  0
   15.9150    5.4170    0.0000 C   0  0
   15.1873    5.4170    0.0000 C   0  0
   14.4597    5.0000    0.0000 C   0  0
   13.7320    5.4170    0.0000 C   0  0
   13.0043    5.0000    0.0000 C   0  0
   12.2767    5.4170    0.0000 C   0  0
   11.5490    5.0000    0.0000 C   0  0
   10.8213    5.4170    0.0000 C   0  0
   10.0937    5.0000    0.0000 C   0  0
    9.3660    5.4170    0.0000 C   0  0
    8.6383    5.0000    0.0000 C   0  0
    7.9107    5.4170    0.0000 C   0  0
    7.1830    5.0000    0.0000 C   0  0
    6.4553    5.4170    0.0000 C   0  0
    5.7277    5.0000    0.0000 C   0  0
    5.0000    5.4170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030371

> <Synonyms>
LMFA01030371

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030371

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/CCCC(=O)O

> <MMDid>
21094

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.8253    5.4170    0.0000 C   0  0
   19.5473    5.0000    0.0000 O   0  0
   18.8253    6.0846    0.0000 O   0  0
   18.0980    5.0000    0.0000 C   0  0
   17.3703    5.4170    0.0000 C   0  0
   16.6426    5.0000    0.0000 C   0  0
   15.9150    5.4170    0.0000 C   0  0
   15.1873    5.0000    0.0000 C   0  0
   14.4597    5.4170    0.0000 C   0  0
   13.7320    5.0000    0.0000 C   0  0
   13.0043    5.0000    0.0000 C   0  0
   12.2767    5.4170    0.0000 C   0  0
   11.5490    5.0000    0.0000 C   0  0
   10.8213    5.4170    0.0000 C   0  0
   10.0937    5.0000    0.0000 C   0  0
    9.3660    5.4170    0.0000 C   0  0
    8.6383    5.0000    0.0000 C   0  0
    7.9107    5.4170    0.0000 C   0  0
    7.1830    5.0000    0.0000 C   0  0
    6.4553    5.4170    0.0000 C   0  0
    5.7277    5.0000    0.0000 C   0  0
    5.0000    5.4170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030372

> <Synonyms>
LMFA01030372

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030372

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCCCC(=O)O

> <MMDid>
21095

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.9145    5.4197    0.0000 C   0  0
   19.6412    5.0000    0.0000 O   0  0
   18.9145    6.0916    0.0000 O   0  0
   18.1824    5.0000    0.0000 C   0  0
   17.4501    5.4197    0.0000 C   0  0
   16.7177    5.0000    0.0000 C   0  0
   15.9854    5.4197    0.0000 C   0  0
   15.2530    5.0000    0.0000 C   0  0
   14.5207    5.4197    0.0000 C   0  0
   13.7883    5.0000    0.0000 C   0  0
   13.0559    5.4197    0.0000 C   0  0
   12.3236    5.0000    0.0000 C   0  0
   11.5912    5.4197    0.0000 C   0  0
   10.8589    5.4197    0.0000 C   0  0
   10.1265    5.0000    0.0000 C   0  0
    9.3941    5.4197    0.0000 C   0  0
    8.6618    5.0000    0.0000 C   0  0
    7.9294    5.0000    0.0000 C   0  0
    7.1971    5.4197    0.0000 C   0  0
    6.4647    5.0000    0.0000 C   0  0
    5.7324    5.4197    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030373

> <Synonyms>
LMFA01030373

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030373

> <Canonical_Smiles>
CCCC\C=C/CC\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21096

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030374

> <Synonyms>
LMFA01030374

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030374

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCC\C=C\CCCC(=O)O

> <MMDid>
21097

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030375

> <Synonyms>
LMFA01030375

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030375

> <Canonical_Smiles>
CCCCCC\C=C\CCCC\C=C\CCCCCC(=O)O

> <MMDid>
21098

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030376

> <Synonyms>
LMFA01030376

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030376

> <Canonical_Smiles>
CCCCCCCC\C=C\C\C=C\CCCCCCC(=O)O

> <MMDid>
21099

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.9145    5.4197    0.0000 C   0  0
   19.6412    5.0000    0.0000 O   0  0
   18.9145    6.0916    0.0000 O   0  0
   18.1824    5.0000    0.0000 C   0  0
   17.4501    5.4197    0.0000 C   0  0
   16.7177    5.0000    0.0000 C   0  0
   15.9854    5.4197    0.0000 C   0  0
   15.2530    5.0000    0.0000 C   0  0
   14.5207    5.4197    0.0000 C   0  0
   13.7883    5.0000    0.0000 C   0  0
   13.0559    5.0000    0.0000 C   0  0
   12.3236    5.4197    0.0000 C   0  0
   11.5912    5.0000    0.0000 C   0  0
   10.8589    5.0000    0.0000 C   0  0
   10.1265    5.4197    0.0000 C   0  0
    9.3941    5.0000    0.0000 C   0  0
    8.6618    5.4197    0.0000 C   0  0
    7.9294    5.0000    0.0000 C   0  0
    7.1971    5.4197    0.0000 C   0  0
    6.4647    5.0000    0.0000 C   0  0
    5.7324    5.4197    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030377

> <Synonyms>
LMFA01030377

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030377

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
21100

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0048    5.4224    0.0000 C   0  0
   19.7362    5.0000    0.0000 O   0  0
   19.0048    6.0987    0.0000 O   0  0
   18.2680    5.0000    0.0000 C   0  0
   17.5309    5.4224    0.0000 C   0  0
   16.7938    5.0000    0.0000 C   0  0
   16.0567    5.4224    0.0000 C   0  0
   15.3196    5.0000    0.0000 C   0  0
   14.5825    5.4224    0.0000 C   0  0
   13.8453    5.0000    0.0000 C   0  0
   13.1082    5.4224    0.0000 C   0  0
   12.3711    5.0000    0.0000 C   0  0
   11.6340    5.4224    0.0000 C   0  0
   10.8969    5.4224    0.0000 C   0  0
   10.1598    5.0000    0.0000 C   0  0
    9.4227    5.4224    0.0000 C   0  0
    8.6856    5.4224    0.0000 C   0  0
    7.9484    5.0000    0.0000 C   0  0
    7.2113    5.4224    0.0000 C   0  0
    6.4742    5.4224    0.0000 C   0  0
    5.7371    5.0000    0.0000 C   0  0
    5.0000    5.4224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030378

> <Synonyms>
LMFA01030378

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030378

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21101

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.8253    5.4170    0.0000 C   0  0
   19.5473    5.0000    0.0000 O   0  0
   18.8253    6.0846    0.0000 O   0  0
   18.0980    5.0000    0.0000 C   0  0
   17.3703    5.4170    0.0000 C   0  0
   16.6426    5.0000    0.0000 C   0  0
   15.9150    5.4170    0.0000 C   0  0
   15.1873    5.0000    0.0000 C   0  0
   14.4597    5.4170    0.0000 C   0  0
   13.7320    5.0000    0.0000 C   0  0
   13.0043    5.0000    0.0000 C   0  0
   12.2767    5.4170    0.0000 C   0  0
   11.5490    5.0000    0.0000 C   0  0
   10.8213    5.4170    0.0000 C   0  0
   10.0937    5.0000    0.0000 C   0  0
    9.3660    5.4170    0.0000 C   0  0
    8.6383    5.0000    0.0000 C   0  0
    7.9107    5.4170    0.0000 C   0  0
    7.1830    5.0000    0.0000 C   0  0
    6.4553    5.4170    0.0000 C   0  0
    5.7277    5.0000    0.0000 C   0  0
    5.0000    5.4170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030379

> <Synonyms>
LMFA01030379

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030379

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CC\C=C\C=C\C(=O)O

> <MMDid>
21102

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0048    5.4224    0.0000 C   0  0
   19.7362    5.0000    0.0000 O   0  0
   19.0048    6.0987    0.0000 O   0  0
   18.2680    5.0000    0.0000 C   0  0
   17.5309    5.4224    0.0000 C   0  0
   16.7938    5.0000    0.0000 C   0  0
   16.0567    5.4224    0.0000 C   0  0
   15.3196    5.4224    0.0000 C   0  0
   14.5825    5.0000    0.0000 C   0  0
   13.8453    5.4224    0.0000 C   0  0
   13.1082    5.0000    0.0000 C   0  0
   12.3711    5.4224    0.0000 C   0  0
   11.6340    5.0000    0.0000 C   0  0
   10.8969    5.0000    0.0000 C   0  0
   10.1598    5.4224    0.0000 C   0  0
    9.4227    5.0000    0.0000 C   0  0
    8.6856    5.0000    0.0000 C   0  0
    7.9484    5.4224    0.0000 C   0  0
    7.2113    5.0000    0.0000 C   0  0
    6.4742    5.4224    0.0000 C   0  0
    5.7371    5.0000    0.0000 C   0  0
    5.0000    5.4224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030380

> <Synonyms>
LMFA01030380

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030380

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)O

> <MMDid>
21103

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030382

> <Synonyms>
LMFA01030382

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030382

> <Canonical_Smiles>
CCCCCC\C=C\C\C=C\C\C=C\CCCCCC(=O)O

> <MMDid>
21104

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030383

> <Synonyms>
LMFA01030383

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030383

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CC\C=C\CCCCCC(=O)O

> <MMDid>
21105

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0048    5.4224    0.0000 C   0  0
   19.7362    5.0000    0.0000 O   0  0
   19.0048    6.0987    0.0000 O   0  0
   18.2680    5.0000    0.0000 C   0  0
   17.5309    5.4224    0.0000 C   0  0
   16.7938    5.0000    0.0000 C   0  0
   16.0567    5.4224    0.0000 C   0  0
   15.3196    5.0000    0.0000 C   0  0
   14.5825    5.4224    0.0000 C   0  0
   13.8453    5.4224    0.0000 C   0  0
   13.1082    5.0000    0.0000 C   0  0
   12.3711    5.4224    0.0000 C   0  0
   11.6340    5.4224    0.0000 C   0  0
   10.8969    5.0000    0.0000 C   0  0
   10.1598    5.4224    0.0000 C   0  0
    9.4227    5.4224    0.0000 C   0  0
    8.6856    5.0000    0.0000 C   0  0
    7.9484    5.4224    0.0000 C   0  0
    7.2113    5.0000    0.0000 C   0  0
    6.4742    5.4224    0.0000 C   0  0
    5.7371    5.0000    0.0000 C   0  0
    5.0000    5.4224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030384

> <Synonyms>
LMFA01030384

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030384

> <Canonical_Smiles>
CCCCCC\C=C/C\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
21106

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.9145    5.4197    0.0000 C   0  0
   19.6412    5.0000    0.0000 O   0  0
   18.9145    6.0916    0.0000 O   0  0
   18.1824    5.0000    0.0000 C   0  0
   17.4501    5.4197    0.0000 C   0  0
   16.7177    5.0000    0.0000 C   0  0
   15.9854    5.4197    0.0000 C   0  0
   15.2530    5.0000    0.0000 C   0  0
   14.5207    5.4197    0.0000 C   0  0
   13.7883    5.4197    0.0000 C   0  0
   13.0559    5.0000    0.0000 C   0  0
   12.3236    5.4197    0.0000 C   0  0
   11.5912    5.0000    0.0000 C   0  0
   10.8589    5.0000    0.0000 C   0  0
   10.1265    5.4197    0.0000 C   0  0
    9.3941    5.0000    0.0000 C   0  0
    8.6618    5.4197    0.0000 C   0  0
    7.9294    5.0000    0.0000 C   0  0
    7.1971    5.4197    0.0000 C   0  0
    6.4647    5.0000    0.0000 C   0  0
    5.7324    5.4197    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030385

> <Synonyms>
LMFA01030385

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030385

> <Canonical_Smiles>
CCCCC\C=C\C\C=C/CC\C=C/CCCCCC(=O)O

> <MMDid>
21107

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0048    5.4224    0.0000 C   0  0
   19.7362    5.0000    0.0000 O   0  0
   19.0048    6.0987    0.0000 O   0  0
   18.2680    5.0000    0.0000 C   0  0
   17.5309    5.4224    0.0000 C   0  0
   16.7938    5.0000    0.0000 C   0  0
   16.0567    5.4224    0.0000 C   0  0
   15.3196    5.0000    0.0000 C   0  0
   14.5825    5.4224    0.0000 C   0  0
   13.8453    5.4224    0.0000 C   0  0
   13.1082    5.0000    0.0000 C   0  0
   12.3711    5.4224    0.0000 C   0  0
   11.6340    5.0000    0.0000 C   0  0
   10.8969    5.0000    0.0000 C   0  0
   10.1598    5.4224    0.0000 C   0  0
    9.4227    5.0000    0.0000 C   0  0
    8.6856    5.0000    0.0000 C   0  0
    7.9484    5.4224    0.0000 C   0  0
    7.2113    5.0000    0.0000 C   0  0
    6.4742    5.4224    0.0000 C   0  0
    5.7371    5.0000    0.0000 C   0  0
    5.0000    5.4224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030386

> <Synonyms>
LMFA01030386

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030386

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC\C=C/CCCCCC(=O)O

> <MMDid>
21108

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.9145    5.4197    0.0000 C   0  0
   19.6412    5.0000    0.0000 O   0  0
   18.9145    6.0916    0.0000 O   0  0
   18.1824    5.0000    0.0000 C   0  0
   17.4501    5.4197    0.0000 C   0  0
   16.7177    5.0000    0.0000 C   0  0
   15.9854    5.4197    0.0000 C   0  0
   15.2530    5.0000    0.0000 C   0  0
   14.5207    5.4197    0.0000 C   0  0
   13.7883    5.0000    0.0000 C   0  0
   13.0559    5.0000    0.0000 C   0  0
   12.3236    5.4197    0.0000 C   0  0
   11.5912    5.0000    0.0000 C   0  0
   10.8589    5.4197    0.0000 C   0  0
   10.1265    5.0000    0.0000 C   0  0
    9.3941    5.4197    0.0000 C   0  0
    8.6618    5.4197    0.0000 C   0  0
    7.9294    5.0000    0.0000 C   0  0
    7.1971    5.4197    0.0000 C   0  0
    6.4647    5.0000    0.0000 C   0  0
    5.7324    5.4197    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030388

> <Synonyms>
LMFA01030388

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030388

> <Canonical_Smiles>
CCCCC\C=C/C=C/CC\C=C/CCCCCCC(=O)O

> <MMDid>
21109

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030389

> <Synonyms>
LMFA01030389

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030389

> <Canonical_Smiles>
CCCCCC\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)O

> <MMDid>
21110

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0963    5.4252    0.0000 C   0  0
   19.8325    5.0000    0.0000 O   0  0
   19.0963    6.1059    0.0000 O   0  0
   18.3547    5.0000    0.0000 C   0  0
   17.6128    5.4252    0.0000 C   0  0
   16.8708    5.0000    0.0000 C   0  0
   16.1289    5.0000    0.0000 C   0  0
   15.3870    5.4252    0.0000 C   0  0
   14.6451    5.0000    0.0000 C   0  0
   13.9031    5.0000    0.0000 C   0  0
   13.1612    5.4252    0.0000 C   0  0
   12.4193    5.0000    0.0000 C   0  0
   11.6773    5.0000    0.0000 C   0  0
   10.9354    5.4252    0.0000 C   0  0
   10.1935    5.0000    0.0000 C   0  0
    9.4516    5.0000    0.0000 C   0  0
    8.7096    5.4252    0.0000 C   0  0
    7.9677    5.0000    0.0000 C   0  0
    7.2258    5.4252    0.0000 C   0  0
    6.4839    5.0000    0.0000 C   0  0
    5.7419    5.4252    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030390

> <Synonyms>
LMFA01030390

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030390

> <Canonical_Smiles>
CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
21111

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0963    5.4252    0.0000 C   0  0
   19.8325    5.0000    0.0000 O   0  0
   19.0963    6.1059    0.0000 O   0  0
   18.3547    5.0000    0.0000 C   0  0
   17.6128    5.4252    0.0000 C   0  0
   16.8708    5.0000    0.0000 C   0  0
   16.1289    5.0000    0.0000 C   0  0
   15.3870    5.4252    0.0000 C   0  0
   14.6451    5.0000    0.0000 C   0  0
   13.9031    5.4252    0.0000 C   0  0
   13.1612    5.4252    0.0000 C   0  0
   12.4193    5.0000    0.0000 C   0  0
   11.6773    5.4252    0.0000 C   0  0
   10.9354    5.4252    0.0000 C   0  0
   10.1935    5.0000    0.0000 C   0  0
    9.4516    5.4252    0.0000 C   0  0
    8.7096    5.4252    0.0000 C   0  0
    7.9677    5.0000    0.0000 C   0  0
    7.2258    5.4252    0.0000 C   0  0
    6.4839    5.0000    0.0000 C   0  0
    5.7419    5.4252    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030391

> <Synonyms>
LMFA01030391

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030391

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC\C=C/CCC(=O)O

> <MMDid>
21112

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030392

> <Synonyms>
LMFA01030392

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030392

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCC\C=C\CCCC(=O)O

> <MMDid>
21113

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7373    5.4143    0.0000 C   0  0
   19.4547    5.0000    0.0000 O   0  0
   18.7373    6.0777    0.0000 O   0  0
   18.0146    5.0000    0.0000 C   0  0
   17.2916    5.4143    0.0000 C   0  0
   16.5685    5.0000    0.0000 C   0  0
   15.8455    5.4143    0.0000 C   0  0
   15.1225    5.0000    0.0000 C   0  0
   14.3994    5.4143    0.0000 C   0  0
   13.6764    5.0000    0.0000 C   0  0
   12.9534    5.4143    0.0000 C   0  0
   12.2303    5.0000    0.0000 C   0  0
   11.5073    5.4143    0.0000 C   0  0
   10.7843    5.0000    0.0000 C   0  0
   10.0612    5.4143    0.0000 C   0  0
    9.3382    5.0000    0.0000 C   0  0
    8.6152    5.4143    0.0000 C   0  0
    7.8921    5.0000    0.0000 C   0  0
    7.1691    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7230    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01030393
DB04557

> <Synonyms>
LMFA01030393
Arachidonic Acid

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01030393

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
21114

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0963    5.4252    0.0000 C   0  0
   19.8325    5.0000    0.0000 O   0  0
   19.0963    6.1059    0.0000 O   0  0
   18.3547    5.0000    0.0000 C   0  0
   17.6128    5.4252    0.0000 C   0  0
   16.8708    5.0000    0.0000 C   0  0
   16.1289    5.4252    0.0000 C   0  0
   15.3870    5.4252    0.0000 C   0  0
   14.6451    5.0000    0.0000 C   0  0
   13.9031    5.4252    0.0000 C   0  0
   13.1612    5.0000    0.0000 C   0  0
   12.4193    5.4252    0.0000 C   0  0
   11.6773    5.0000    0.0000 C   0  0
   10.9354    5.0000    0.0000 C   0  0
   10.1935    5.4252    0.0000 C   0  0
    9.4516    5.0000    0.0000 C   0  0
    8.7096    5.0000    0.0000 C   0  0
    7.9677    5.4252    0.0000 C   0  0
    7.2258    5.0000    0.0000 C   0  0
    6.4839    5.0000    0.0000 C   0  0
    5.7419    5.4252    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030394

> <Synonyms>
LMFA01030394

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030394

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)O

> <MMDid>
21115

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0963    5.4252    0.0000 C   0  0
   19.8325    5.0000    0.0000 O   0  0
   19.0963    6.1059    0.0000 O   0  0
   18.3547    5.0000    0.0000 C   0  0
   17.6128    5.4252    0.0000 C   0  0
   16.8708    5.0000    0.0000 C   0  0
   16.1289    5.4252    0.0000 C   0  0
   15.3870    5.0000    0.0000 C   0  0
   14.6451    5.4252    0.0000 C   0  0
   13.9031    5.0000    0.0000 C   0  0
   13.1612    5.0000    0.0000 C   0  0
   12.4193    5.4252    0.0000 C   0  0
   11.6773    5.0000    0.0000 C   0  0
   10.9354    5.0000    0.0000 C   0  0
   10.1935    5.4252    0.0000 C   0  0
    9.4516    5.0000    0.0000 C   0  0
    8.7096    5.0000    0.0000 C   0  0
    7.9677    5.4252    0.0000 C   0  0
    7.2258    5.0000    0.0000 C   0  0
    6.4839    5.4252    0.0000 C   0  0
    5.7419    5.4252    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030395

> <Synonyms>
LMFA01030395

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030395

> <Canonical_Smiles>
C\C=C/CC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O

> <MMDid>
21116

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0963    5.4252    0.0000 C   0  0
   19.8325    5.0000    0.0000 O   0  0
   19.0963    6.1059    0.0000 O   0  0
   18.3547    5.0000    0.0000 C   0  0
   17.6128    5.4252    0.0000 C   0  0
   16.8708    5.0000    0.0000 C   0  0
   16.1289    5.4252    0.0000 C   0  0
   15.3870    5.4252    0.0000 C   0  0
   14.6451    5.0000    0.0000 C   0  0
   13.9031    5.4252    0.0000 C   0  0
   13.1612    5.4252    0.0000 C   0  0
   12.4193    5.0000    0.0000 C   0  0
   11.6773    5.4252    0.0000 C   0  0
   10.9354    5.4252    0.0000 C   0  0
   10.1935    5.0000    0.0000 C   0  0
    9.4516    5.4252    0.0000 C   0  0
    8.7096    5.4252    0.0000 C   0  0
    7.9677    5.0000    0.0000 C   0  0
    7.2258    5.4252    0.0000 C   0  0
    6.4839    5.0000    0.0000 C   0  0
    5.7419    5.4252    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030396

> <Synonyms>
LMFA01030396

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030396

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\C(=O)O

> <MMDid>
21117

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0963    5.4252    0.0000 C   0  0
   19.8325    5.0000    0.0000 O   0  0
   19.0963    6.1059    0.0000 O   0  0
   18.3547    5.0000    0.0000 C   0  0
   17.6128    5.4252    0.0000 C   0  0
   16.8708    5.0000    0.0000 C   0  0
   16.1289    5.4252    0.0000 C   0  0
   15.3870    5.0000    0.0000 C   0  0
   14.6451    5.4252    0.0000 C   0  0
   13.9031    5.0000    0.0000 C   0  0
   13.1612    5.0000    0.0000 C   0  0
   12.4193    5.4252    0.0000 C   0  0
   11.6773    5.0000    0.0000 C   0  0
   10.9354    5.0000    0.0000 C   0  0
   10.1935    5.4252    0.0000 C   0  0
    9.4516    5.0000    0.0000 C   0  0
    8.7096    5.0000    0.0000 C   0  0
    7.9677    5.4252    0.0000 C   0  0
    7.2258    5.4252    0.0000 C   0  0
    6.4839    5.0000    0.0000 C   0  0
    5.7419    5.4252    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030397

> <Synonyms>
LMFA01030397

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030397

> <Canonical_Smiles>
CCC\C=C/C=C\C\C=C/C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
21118

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.5420    5.4167    0.0000 C   0  0
   20.2635    5.0000    0.0000 O   0  0
   19.5420    6.0838    0.0000 O   0  0
   18.8152    5.0000    0.0000 C   0  0
   18.0881    5.4167    0.0000 C   0  0
   17.3610    5.0000    0.0000 C   0  0
   16.6339    5.4167    0.0000 C   0  0
   15.9068    5.0000    0.0000 C   0  0
   15.1796    5.4167    0.0000 C   0  0
   14.4525    5.0000    0.0000 C   0  0
   13.7254    5.4167    0.0000 C   0  0
   12.9983    5.0000    0.0000 C   0  0
   12.2712    5.4167    0.0000 C   0  0
   11.5441    5.0000    0.0000 C   0  0
   10.8169    5.0000    0.0000 C   0  0
   10.0898    5.4167    0.0000 C   0  0
    9.3627    5.0000    0.0000 C   0  0
    8.6356    5.4167    0.0000 C   0  0
    7.9085    5.0000    0.0000 C   0  0
    7.1814    5.4167    0.0000 C   0  0
    6.4542    5.0000    0.0000 C   0  0
    5.7271    5.4167    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030398

> <Synonyms>
LMFA01030398

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030398

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCC(=O)O

> <MMDid>
21119

> <Molecular_Formula>
C21H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.30283

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.6315    5.4192    0.0000 C   0  0
   20.3574    5.0000    0.0000 O   0  0
   19.6315    6.0905    0.0000 O   0  0
   18.9002    5.0000    0.0000 C   0  0
   18.1686    5.4192    0.0000 C   0  0
   17.4370    5.0000    0.0000 C   0  0
   16.7054    5.4192    0.0000 C   0  0
   15.9738    5.0000    0.0000 C   0  0
   15.2422    5.4192    0.0000 C   0  0
   14.5107    5.0000    0.0000 C   0  0
   13.7791    5.4192    0.0000 C   0  0
   13.0475    5.0000    0.0000 C   0  0
   12.3159    5.4192    0.0000 C   0  0
   11.5843    5.0000    0.0000 C   0  0
   10.8527    5.0000    0.0000 C   0  0
   10.1211    5.4192    0.0000 C   0  0
    9.3895    5.0000    0.0000 C   0  0
    8.6579    5.0000    0.0000 C   0  0
    7.9264    5.4192    0.0000 C   0  0
    7.1948    5.0000    0.0000 C   0  0
    6.4632    5.4192    0.0000 C   0  0
    5.7316    5.0000    0.0000 C   0  0
    5.0000    5.4192    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030399

> <Synonyms>
LMFA01030399

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030399

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCC(=O)O

> <MMDid>
21120

> <Molecular_Formula>
C21H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1700    5.4140    0.0000 C   0  0
   20.8868    5.0000    0.0000 O   0  0
   20.1700    6.0768    0.0000 O   0  0
   19.4480    5.0000    0.0000 C   0  0
   18.7256    5.4140    0.0000 C   0  0
   18.0032    5.0000    0.0000 C   0  0
   17.2808    5.4140    0.0000 C   0  0
   16.5584    5.0000    0.0000 C   0  0
   15.8360    5.4140    0.0000 C   0  0
   15.1136    5.0000    0.0000 C   0  0
   14.3912    5.4140    0.0000 C   0  0
   13.6688    5.0000    0.0000 C   0  0
   12.9464    5.4140    0.0000 C   0  0
   12.2240    5.0000    0.0000 C   0  0
   11.5016    5.4140    0.0000 C   0  0
   10.7792    5.0000    0.0000 C   0  0
   10.0568    5.4140    0.0000 C   0  0
    9.3344    5.0000    0.0000 C   0  0
    8.6120    5.4140    0.0000 C   0  0
    7.8896    5.0000    0.0000 C   0  0
    7.1672    5.4140    0.0000 C   0  0
    6.4448    5.0000    0.0000 C   0  0
    5.7224    5.4140    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030400

> <Synonyms>
LMFA01030400

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030400

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CCCCCCCCCC(=O)O

> <MMDid>
21121

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1700    5.4140    0.0000 C   0  0
   20.8868    5.0000    0.0000 O   0  0
   20.1700    6.0768    0.0000 O   0  0
   19.4480    5.0000    0.0000 C   0  0
   18.7256    5.4140    0.0000 C   0  0
   18.0032    5.0000    0.0000 C   0  0
   17.2808    5.4140    0.0000 C   0  0
   16.5584    5.0000    0.0000 C   0  0
   15.8360    5.4140    0.0000 C   0  0
   15.1136    5.0000    0.0000 C   0  0
   14.3912    5.4140    0.0000 C   0  0
   13.6688    5.0000    0.0000 C   0  0
   12.9464    5.4140    0.0000 C   0  0
   12.2240    5.0000    0.0000 C   0  0
   11.5016    5.4140    0.0000 C   0  0
   10.7792    5.0000    0.0000 C   0  0
   10.0568    5.4140    0.0000 C   0  0
    9.3344    5.0000    0.0000 C   0  0
    8.6120    5.4140    0.0000 C   0  0
    7.8896    5.0000    0.0000 C   0  0
    7.1672    5.4140    0.0000 C   0  0
    6.4448    5.0000    0.0000 C   0  0
    5.7224    5.4140    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030401

> <Synonyms>
LMFA01030401

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030401

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCCCCCC(=O)O

> <MMDid>
21122

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.2587    5.4164    0.0000 C   0  0
   20.9796    5.0000    0.0000 O   0  0
   20.2587    6.0831    0.0000 O   0  0
   19.5324    5.0000    0.0000 C   0  0
   18.8057    5.4164    0.0000 C   0  0
   18.0791    5.0000    0.0000 C   0  0
   17.3525    5.4164    0.0000 C   0  0
   16.6259    5.0000    0.0000 C   0  0
   15.8993    5.4164    0.0000 C   0  0
   15.1727    5.0000    0.0000 C   0  0
   14.4460    5.4164    0.0000 C   0  0
   13.7194    5.0000    0.0000 C   0  0
   12.9928    5.4164    0.0000 C   0  0
   12.2662    5.0000    0.0000 C   0  0
   11.5396    5.4164    0.0000 C   0  0
   10.8129    5.0000    0.0000 C   0  0
   10.0863    5.4164    0.0000 C   0  0
    9.3597    5.4164    0.0000 C   0  0
    8.6331    5.0000    0.0000 C   0  0
    7.9065    5.4164    0.0000 C   0  0
    7.1799    5.0000    0.0000 C   0  0
    6.4532    5.4164    0.0000 C   0  0
    5.7266    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030402

> <Synonyms>
LMFA01030402

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030402

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCCCC(=O)O

> <MMDid>
21123

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.2587    5.4164    0.0000 C   0  0
   20.9796    5.0000    0.0000 O   0  0
   20.2587    6.0831    0.0000 O   0  0
   19.5324    5.0000    0.0000 C   0  0
   18.8057    5.4164    0.0000 C   0  0
   18.0791    5.0000    0.0000 C   0  0
   17.3525    5.4164    0.0000 C   0  0
   16.6259    5.0000    0.0000 C   0  0
   15.8993    5.4164    0.0000 C   0  0
   15.1727    5.0000    0.0000 C   0  0
   14.4460    5.4164    0.0000 C   0  0
   13.7194    5.0000    0.0000 C   0  0
   12.9928    5.4164    0.0000 C   0  0
   12.2662    5.0000    0.0000 C   0  0
   11.5396    5.4164    0.0000 C   0  0
   10.8129    5.0000    0.0000 C   0  0
   10.0863    5.4164    0.0000 C   0  0
    9.3597    5.0000    0.0000 C   0  0
    8.6331    5.4164    0.0000 C   0  0
    7.9065    5.0000    0.0000 C   0  0
    7.1799    5.4164    0.0000 C   0  0
    6.4532    5.4164    0.0000 C   0  0
    5.7266    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030403

> <Synonyms>
LMFA01030403

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030403

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21124

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.2587    5.4164    0.0000 C   0  0
   20.9796    5.0000    0.0000 O   0  0
   20.2587    6.0831    0.0000 O   0  0
   19.5324    5.0000    0.0000 C   0  0
   18.8057    5.4164    0.0000 C   0  0
   18.0791    5.0000    0.0000 C   0  0
   17.3525    5.4164    0.0000 C   0  0
   16.6259    5.4164    0.0000 C   0  0
   15.8993    5.0000    0.0000 C   0  0
   15.1727    5.4164    0.0000 C   0  0
   14.4460    5.0000    0.0000 C   0  0
   13.7194    5.4164    0.0000 C   0  0
   12.9928    5.0000    0.0000 C   0  0
   12.2662    5.4164    0.0000 C   0  0
   11.5396    5.0000    0.0000 C   0  0
   10.8129    5.4164    0.0000 C   0  0
   10.0863    5.0000    0.0000 C   0  0
    9.3597    5.4164    0.0000 C   0  0
    8.6331    5.0000    0.0000 C   0  0
    7.9065    5.4164    0.0000 C   0  0
    7.1799    5.0000    0.0000 C   0  0
    6.4532    5.4164    0.0000 C   0  0
    5.7266    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030404

> <Synonyms>
LMFA01030404

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030404

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CCCC(=O)O

> <MMDid>
21125

> <Molecular_Formula>
C22H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.31848

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.3483    5.4188    0.0000 C   0  0
   21.0735    5.0000    0.0000 O   0  0
   20.3483    6.0894    0.0000 O   0  0
   19.6178    5.0000    0.0000 C   0  0
   18.8869    5.4188    0.0000 C   0  0
   18.1560    5.0000    0.0000 C   0  0
   17.4251    5.4188    0.0000 C   0  0
   16.6942    5.0000    0.0000 C   0  0
   15.9633    5.4188    0.0000 C   0  0
   15.2324    5.0000    0.0000 C   0  0
   14.5015    5.4188    0.0000 C   0  0
   13.7707    5.0000    0.0000 C   0  0
   13.0398    5.4188    0.0000 C   0  0
   12.3089    5.0000    0.0000 C   0  0
   11.5780    5.4188    0.0000 C   0  0
   10.8471    5.4188    0.0000 C   0  0
   10.1162    5.0000    0.0000 C   0  0
    9.3853    5.4188    0.0000 C   0  0
    8.6544    5.4188    0.0000 C   0  0
    7.9236    5.0000    0.0000 C   0  0
    7.1927    5.4188    0.0000 C   0  0
    6.4618    5.0000    0.0000 C   0  0
    5.7309    5.4188    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030405

> <Synonyms>
LMFA01030405

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030405

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
21126

> <Molecular_Formula>
C22H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.30283

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.3483    5.4188    0.0000 C   0  0
   21.0735    5.0000    0.0000 O   0  0
   20.3483    6.0894    0.0000 O   0  0
   19.6178    5.0000    0.0000 C   0  0
   18.8869    5.4188    0.0000 C   0  0
   18.1560    5.0000    0.0000 C   0  0
   17.4251    5.4188    0.0000 C   0  0
   16.6942    5.4188    0.0000 C   0  0
   15.9633    5.0000    0.0000 C   0  0
   15.2324    5.4188    0.0000 C   0  0
   14.5015    5.0000    0.0000 C   0  0
   13.7707    5.4188    0.0000 C   0  0
   13.0398    5.0000    0.0000 C   0  0
   12.3089    5.4188    0.0000 C   0  0
   11.5780    5.0000    0.0000 C   0  0
   10.8471    5.0000    0.0000 C   0  0
   10.1162    5.4188    0.0000 C   0  0
    9.3853    5.0000    0.0000 C   0  0
    8.6544    5.4188    0.0000 C   0  0
    7.9236    5.0000    0.0000 C   0  0
    7.1927    5.4188    0.0000 C   0  0
    6.4618    5.0000    0.0000 C   0  0
    5.7309    5.4188    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030406

> <Synonyms>
LMFA01030406

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030406

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/CCCC(=O)O

> <MMDid>
21127

> <Molecular_Formula>
C22H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.30283

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.4391    5.4213    0.0000 C   0  0
   21.1686    5.0000    0.0000 O   0  0
   20.4391    6.0959    0.0000 O   0  0
   19.7042    5.0000    0.0000 C   0  0
   18.9690    5.4213    0.0000 C   0  0
   18.2337    5.0000    0.0000 C   0  0
   17.4985    5.4213    0.0000 C   0  0
   16.7633    5.0000    0.0000 C   0  0
   16.0281    5.4213    0.0000 C   0  0
   15.2929    5.0000    0.0000 C   0  0
   14.5577    5.4213    0.0000 C   0  0
   13.8225    5.0000    0.0000 C   0  0
   13.0873    5.4213    0.0000 C   0  0
   12.3521    5.0000    0.0000 C   0  0
   11.6169    5.4213    0.0000 C   0  0
   10.8817    5.4213    0.0000 C   0  0
   10.1465    5.0000    0.0000 C   0  0
    9.4112    5.4213    0.0000 C   0  0
    8.6760    5.4213    0.0000 C   0  0
    7.9408    5.0000    0.0000 C   0  0
    7.2056    5.4213    0.0000 C   0  0
    6.4704    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030408

> <Synonyms>
LMFA01030408

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030408

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)O

> <MMDid>
21128

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.4391    5.4213    0.0000 C   0  0
   21.1686    5.0000    0.0000 O   0  0
   20.4391    6.0959    0.0000 O   0  0
   19.7042    5.0000    0.0000 C   0  0
   18.9690    5.4213    0.0000 C   0  0
   18.2337    5.4213    0.0000 C   0  0
   17.4985    5.0000    0.0000 C   0  0
   16.7633    5.4213    0.0000 C   0  0
   16.0281    5.0000    0.0000 C   0  0
   15.2929    5.4213    0.0000 C   0  0
   14.5577    5.0000    0.0000 C   0  0
   13.8225    5.0000    0.0000 C   0  0
   13.0873    5.4213    0.0000 C   0  0
   12.3521    5.0000    0.0000 C   0  0
   11.6169    5.4213    0.0000 C   0  0
   10.8817    5.0000    0.0000 C   0  0
   10.1465    5.4213    0.0000 C   0  0
    9.4112    5.4213    0.0000 C   0  0
    8.6760    5.0000    0.0000 C   0  0
    7.9408    5.4213    0.0000 C   0  0
    7.2056    5.0000    0.0000 C   0  0
    6.4704    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030409

> <Synonyms>
LMFA01030409

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030409

> <Canonical_Smiles>
CCCCCC\C=C/CCCC\C=C/CCCC\C=C/CC(=O)O

> <MMDid>
21129

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.4391    5.4213    0.0000 C   0  0
   21.1686    5.0000    0.0000 O   0  0
   20.4391    6.0959    0.0000 O   0  0
   19.7042    5.0000    0.0000 C   0  0
   18.9690    5.4213    0.0000 C   0  0
   18.2337    5.0000    0.0000 C   0  0
   17.4985    5.4213    0.0000 C   0  0
   16.7633    5.4213    0.0000 C   0  0
   16.0281    5.0000    0.0000 C   0  0
   15.2929    5.4213    0.0000 C   0  0
   14.5577    5.0000    0.0000 C   0  0
   13.8225    5.4213    0.0000 C   0  0
   13.0873    5.0000    0.0000 C   0  0
   12.3521    5.0000    0.0000 C   0  0
   11.6169    5.4213    0.0000 C   0  0
   10.8817    5.0000    0.0000 C   0  0
   10.1465    5.4213    0.0000 C   0  0
    9.4112    5.0000    0.0000 C   0  0
    8.6760    5.4213    0.0000 C   0  0
    7.9408    5.4213    0.0000 C   0  0
    7.2056    5.0000    0.0000 C   0  0
    6.4704    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030410

> <Synonyms>
LMFA01030410

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030410

> <Canonical_Smiles>
CCCC\C=C/CCCC\C=C/CCCC\C=C/CCCC(=O)O

> <MMDid>
21130

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.4391    5.4213    0.0000 C   0  0
   21.1686    5.0000    0.0000 O   0  0
   20.4391    6.0959    0.0000 O   0  0
   19.7042    5.0000    0.0000 C   0  0
   18.9690    5.4213    0.0000 C   0  0
   18.2337    5.0000    0.0000 C   0  0
   17.4985    5.4213    0.0000 C   0  0
   16.7633    5.0000    0.0000 C   0  0
   16.0281    5.4213    0.0000 C   0  0
   15.2929    5.4213    0.0000 C   0  0
   14.5577    5.0000    0.0000 C   0  0
   13.8225    5.4213    0.0000 C   0  0
   13.0873    5.4213    0.0000 C   0  0
   12.3521    5.0000    0.0000 C   0  0
   11.6169    5.4213    0.0000 C   0  0
   10.8817    5.4213    0.0000 C   0  0
   10.1465    5.0000    0.0000 C   0  0
    9.4112    5.4213    0.0000 C   0  0
    8.6760    5.0000    0.0000 C   0  0
    7.9408    5.4213    0.0000 C   0  0
    7.2056    5.0000    0.0000 C   0  0
    6.4704    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030411

> <Synonyms>
LMFA01030411

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030411

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCC(=O)O

> <MMDid>
21131

> <Molecular_Formula>
C22H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.28718

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.8863    5.4138    0.0000 C   0  0
   21.6028    5.0000    0.0000 O   0  0
   20.8863    6.0764    0.0000 O   0  0
   20.1645    5.0000    0.0000 C   0  0
   19.4424    5.4138    0.0000 C   0  0
   18.7203    5.0000    0.0000 C   0  0
   17.9982    5.4138    0.0000 C   0  0
   17.2760    5.0000    0.0000 C   0  0
   16.5539    5.4138    0.0000 C   0  0
   15.8318    5.0000    0.0000 C   0  0
   15.1097    5.4138    0.0000 C   0  0
   14.3876    5.0000    0.0000 C   0  0
   13.6654    5.4138    0.0000 C   0  0
   12.9433    5.0000    0.0000 C   0  0
   12.2212    5.4138    0.0000 C   0  0
   11.4991    5.0000    0.0000 C   0  0
   10.7770    5.4138    0.0000 C   0  0
   10.0548    5.0000    0.0000 C   0  0
    9.3327    5.4138    0.0000 C   0  0
    8.6106    5.0000    0.0000 C   0  0
    7.8885    5.4138    0.0000 C   0  0
    7.1664    5.0000    0.0000 C   0  0
    6.4442    5.4138    0.0000 C   0  0
    5.7221    5.0000    0.0000 C   0  0
    5.0000    5.4138    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030412

> <Synonyms>
LMFA01030412

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030412

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCCC(=O)O

> <MMDid>
21132

> <Molecular_Formula>
C23H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.33413

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.9752    5.4161    0.0000 C   0  0
   21.6957    5.0000    0.0000 O   0  0
   20.9752    6.0824    0.0000 O   0  0
   20.2494    5.0000    0.0000 C   0  0
   19.5232    5.4161    0.0000 C   0  0
   18.7971    5.0000    0.0000 C   0  0
   18.0709    5.4161    0.0000 C   0  0
   17.3447    5.0000    0.0000 C   0  0
   16.6186    5.4161    0.0000 C   0  0
   15.8924    5.0000    0.0000 C   0  0
   15.1662    5.4161    0.0000 C   0  0
   14.4401    5.0000    0.0000 C   0  0
   13.7139    5.4161    0.0000 C   0  0
   12.9878    5.0000    0.0000 C   0  0
   12.2616    5.4161    0.0000 C   0  0
   11.5354    5.0000    0.0000 C   0  0
   10.8093    5.0000    0.0000 C   0  0
   10.0831    5.4161    0.0000 C   0  0
    9.3570    5.0000    0.0000 C   0  0
    8.6308    5.4161    0.0000 C   0  0
    7.9046    5.0000    0.0000 C   0  0
    7.1785    5.4161    0.0000 C   0  0
    6.4523    5.0000    0.0000 C   0  0
    5.7262    5.4161    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030413

> <Synonyms>
LMFA01030413

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030413

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCC(=O)O

> <MMDid>
21133

> <Molecular_Formula>
C23H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.33413

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.9752    5.4161    0.0000 C   0  0
   21.6957    5.0000    0.0000 O   0  0
   20.9752    6.0824    0.0000 O   0  0
   20.2494    5.0000    0.0000 C   0  0
   19.5232    5.4161    0.0000 C   0  0
   18.7971    5.0000    0.0000 C   0  0
   18.0709    5.4161    0.0000 C   0  0
   17.3447    5.0000    0.0000 C   0  0
   16.6186    5.4161    0.0000 C   0  0
   15.8924    5.0000    0.0000 C   0  0
   15.1662    5.4161    0.0000 C   0  0
   14.4401    5.0000    0.0000 C   0  0
   13.7139    5.4161    0.0000 C   0  0
   12.9878    5.0000    0.0000 C   0  0
   12.2616    5.4161    0.0000 C   0  0
   11.5354    5.0000    0.0000 C   0  0
   10.8093    5.4161    0.0000 C   0  0
   10.0831    5.0000    0.0000 C   0  0
    9.3570    5.0000    0.0000 C   0  0
    8.6308    5.4161    0.0000 C   0  0
    7.9046    5.0000    0.0000 C   0  0
    7.1785    5.4161    0.0000 C   0  0
    6.4523    5.0000    0.0000 C   0  0
    5.7262    5.4161    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030414

> <Synonyms>
LMFA01030414

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030414

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21134

> <Molecular_Formula>
C23H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.33413

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.9752    5.4161    0.0000 C   0  0
   21.6957    5.0000    0.0000 O   0  0
   20.9752    6.0824    0.0000 O   0  0
   20.2494    5.0000    0.0000 C   0  0
   19.5232    5.4161    0.0000 C   0  0
   18.7971    5.0000    0.0000 C   0  0
   18.0709    5.4161    0.0000 C   0  0
   17.3447    5.0000    0.0000 C   0  0
   16.6186    5.4161    0.0000 C   0  0
   15.8924    5.0000    0.0000 C   0  0
   15.1662    5.4161    0.0000 C   0  0
   14.4401    5.0000    0.0000 C   0  0
   13.7139    5.4161    0.0000 C   0  0
   12.9878    5.0000    0.0000 C   0  0
   12.2616    5.4161    0.0000 C   0  0
   11.5354    5.0000    0.0000 C   0  0
   10.8093    5.4161    0.0000 C   0  0
   10.0831    5.0000    0.0000 C   0  0
    9.3570    5.4161    0.0000 C   0  0
    8.6308    5.4161    0.0000 C   0  0
    7.9046    5.0000    0.0000 C   0  0
    7.1785    5.4161    0.0000 C   0  0
    6.4523    5.0000    0.0000 C   0  0
    5.7262    5.4161    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030415

> <Synonyms>
LMFA01030415

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030415

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21135

> <Molecular_Formula>
C23H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.33413

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.9752    5.4161    0.0000 C   0  0
   21.6957    5.0000    0.0000 O   0  0
   20.9752    6.0824    0.0000 O   0  0
   20.2494    5.0000    0.0000 C   0  0
   19.5232    5.4161    0.0000 C   0  0
   18.7971    5.0000    0.0000 C   0  0
   18.0709    5.4161    0.0000 C   0  0
   17.3447    5.0000    0.0000 C   0  0
   16.6186    5.4161    0.0000 C   0  0
   15.8924    5.0000    0.0000 C   0  0
   15.1662    5.4161    0.0000 C   0  0
   14.4401    5.0000    0.0000 C   0  0
   13.7139    5.4161    0.0000 C   0  0
   12.9878    5.0000    0.0000 C   0  0
   12.2616    5.4161    0.0000 C   0  0
   11.5354    5.0000    0.0000 C   0  0
   10.8093    5.4161    0.0000 C   0  0
   10.0831    5.0000    0.0000 C   0  0
    9.3570    5.4161    0.0000 C   0  0
    8.6308    5.0000    0.0000 C   0  0
    7.9046    5.0000    0.0000 C   0  0
    7.1785    5.4161    0.0000 C   0  0
    6.4523    5.0000    0.0000 C   0  0
    5.7262    5.4161    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030416

> <Synonyms>
LMFA01030416

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030416

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21136

> <Molecular_Formula>
C23H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.33413

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.6026    5.4137    0.0000 C   0  0
   22.3188    5.0000    0.0000 O   0  0
   21.6026    6.0760    0.0000 O   0  0
   20.8810    5.0000    0.0000 C   0  0
   20.1592    5.4137    0.0000 C   0  0
   19.4373    5.0000    0.0000 C   0  0
   18.7154    5.4137    0.0000 C   0  0
   17.9936    5.0000    0.0000 C   0  0
   17.2717    5.4137    0.0000 C   0  0
   16.5498    5.0000    0.0000 C   0  0
   15.8280    5.4137    0.0000 C   0  0
   15.1061    5.0000    0.0000 C   0  0
   14.3842    5.4137    0.0000 C   0  0
   13.6624    5.0000    0.0000 C   0  0
   12.9405    5.4137    0.0000 C   0  0
   12.2187    5.0000    0.0000 C   0  0
   11.4968    5.4137    0.0000 C   0  0
   10.7749    5.0000    0.0000 C   0  0
   10.0531    5.4137    0.0000 C   0  0
    9.3312    5.0000    0.0000 C   0  0
    8.6093    5.4137    0.0000 C   0  0
    7.8875    5.0000    0.0000 C   0  0
    7.1656    5.4137    0.0000 C   0  0
    6.4437    5.0000    0.0000 C   0  0
    5.7219    5.4137    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030417

> <Synonyms>
LMFA01030417

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030417

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
21137

> <Molecular_Formula>
C24H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.33413

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.4082    5.4157    0.0000 C   0  0
   23.1279    5.0000    0.0000 O   0  0
   22.4082    6.0812    0.0000 O   0  0
   21.6831    5.0000    0.0000 C   0  0
   20.9578    5.4157    0.0000 C   0  0
   20.2324    5.0000    0.0000 C   0  0
   19.5071    5.4157    0.0000 C   0  0
   18.7817    5.0000    0.0000 C   0  0
   18.0564    5.4157    0.0000 C   0  0
   17.3310    5.0000    0.0000 C   0  0
   16.6056    5.4157    0.0000 C   0  0
   15.8803    5.0000    0.0000 C   0  0
   15.1549    5.4157    0.0000 C   0  0
   14.4296    5.0000    0.0000 C   0  0
   13.7042    5.4157    0.0000 C   0  0
   12.9789    5.0000    0.0000 C   0  0
   12.2535    5.4157    0.0000 C   0  0
   11.5282    5.0000    0.0000 C   0  0
   10.8028    5.0000    0.0000 C   0  0
   10.0775    5.4157    0.0000 C   0  0
    9.3521    5.0000    0.0000 C   0  0
    8.6268    5.4157    0.0000 C   0  0
    7.9014    5.0000    0.0000 C   0  0
    7.1761    5.4157    0.0000 C   0  0
    6.4507    5.0000    0.0000 C   0  0
    5.7254    5.4157    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030418

> <Synonyms>
LMFA01030418

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030418

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21138

> <Molecular_Formula>
C25H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.36543

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.4082    5.4157    0.0000 C   0  0
   23.1279    5.0000    0.0000 O   0  0
   22.4082    6.0812    0.0000 O   0  0
   21.6831    5.0000    0.0000 C   0  0
   20.9578    5.4157    0.0000 C   0  0
   20.2324    5.0000    0.0000 C   0  0
   19.5071    5.4157    0.0000 C   0  0
   18.7817    5.0000    0.0000 C   0  0
   18.0564    5.4157    0.0000 C   0  0
   17.3310    5.0000    0.0000 C   0  0
   16.6056    5.4157    0.0000 C   0  0
   15.8803    5.0000    0.0000 C   0  0
   15.1549    5.4157    0.0000 C   0  0
   14.4296    5.0000    0.0000 C   0  0
   13.7042    5.4157    0.0000 C   0  0
   12.9789    5.0000    0.0000 C   0  0
   12.2535    5.4157    0.0000 C   0  0
   11.5282    5.0000    0.0000 C   0  0
   10.8028    5.4157    0.0000 C   0  0
   10.0775    5.4157    0.0000 C   0  0
    9.3521    5.0000    0.0000 C   0  0
    8.6268    5.4157    0.0000 C   0  0
    7.9014    5.0000    0.0000 C   0  0
    7.1761    5.4157    0.0000 C   0  0
    6.4507    5.0000    0.0000 C   0  0
    5.7254    5.4157    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030419

> <Synonyms>
LMFA01030419

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030419

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21139

> <Molecular_Formula>
C25H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.36543

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.4082    5.4157    0.0000 C   0  0
   23.1279    5.0000    0.0000 O   0  0
   22.4082    6.0812    0.0000 O   0  0
   21.6831    5.0000    0.0000 C   0  0
   20.9578    5.4157    0.0000 C   0  0
   20.2324    5.0000    0.0000 C   0  0
   19.5071    5.4157    0.0000 C   0  0
   18.7817    5.0000    0.0000 C   0  0
   18.0564    5.4157    0.0000 C   0  0
   17.3310    5.0000    0.0000 C   0  0
   16.6056    5.4157    0.0000 C   0  0
   15.8803    5.0000    0.0000 C   0  0
   15.1549    5.4157    0.0000 C   0  0
   14.4296    5.0000    0.0000 C   0  0
   13.7042    5.4157    0.0000 C   0  0
   12.9789    5.0000    0.0000 C   0  0
   12.2535    5.4157    0.0000 C   0  0
   11.5282    5.0000    0.0000 C   0  0
   10.8028    5.4157    0.0000 C   0  0
   10.0775    5.0000    0.0000 C   0  0
    9.3521    5.0000    0.0000 C   0  0
    8.6268    5.4157    0.0000 C   0  0
    7.9014    5.0000    0.0000 C   0  0
    7.1761    5.4157    0.0000 C   0  0
    6.4507    5.0000    0.0000 C   0  0
    5.7254    5.4157    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030420

> <Synonyms>
LMFA01030420

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030420

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21140

> <Molecular_Formula>
C25H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.36543

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.4082    5.4157    0.0000 C   0  0
   23.1279    5.0000    0.0000 O   0  0
   22.4082    6.0812    0.0000 O   0  0
   21.6831    5.0000    0.0000 C   0  0
   20.9578    5.4157    0.0000 C   0  0
   20.2324    5.0000    0.0000 C   0  0
   19.5071    5.4157    0.0000 C   0  0
   18.7817    5.0000    0.0000 C   0  0
   18.0564    5.4157    0.0000 C   0  0
   17.3310    5.0000    0.0000 C   0  0
   16.6056    5.4157    0.0000 C   0  0
   15.8803    5.0000    0.0000 C   0  0
   15.1549    5.4157    0.0000 C   0  0
   14.4296    5.0000    0.0000 C   0  0
   13.7042    5.4157    0.0000 C   0  0
   12.9789    5.0000    0.0000 C   0  0
   12.2535    5.4157    0.0000 C   0  0
   11.5282    5.0000    0.0000 C   0  0
   10.8028    5.4157    0.0000 C   0  0
   10.0775    5.0000    0.0000 C   0  0
    9.3521    5.4157    0.0000 C   0  0
    8.6268    5.4157    0.0000 C   0  0
    7.9014    5.0000    0.0000 C   0  0
    7.1761    5.4157    0.0000 C   0  0
    6.4507    5.0000    0.0000 C   0  0
    5.7254    5.4157    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030421

> <Synonyms>
LMFA01030421

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030421

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21141

> <Molecular_Formula>
C25H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.36543

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.0350    5.4134    0.0000 C   0  0
   23.7508    5.0000    0.0000 O   0  0
   23.0350    6.0753    0.0000 O   0  0
   22.3139    5.0000    0.0000 C   0  0
   21.5925    5.4134    0.0000 C   0  0
   20.8711    5.0000    0.0000 C   0  0
   20.1497    5.4134    0.0000 C   0  0
   19.4282    5.0000    0.0000 C   0  0
   18.7068    5.4134    0.0000 C   0  0
   17.9854    5.0000    0.0000 C   0  0
   17.2640    5.4134    0.0000 C   0  0
   16.5426    5.0000    0.0000 C   0  0
   15.8212    5.4134    0.0000 C   0  0
   15.0998    5.0000    0.0000 C   0  0
   14.3784    5.4134    0.0000 C   0  0
   13.6569    5.0000    0.0000 C   0  0
   12.9355    5.4134    0.0000 C   0  0
   12.2141    5.0000    0.0000 C   0  0
   11.4927    5.4134    0.0000 C   0  0
   10.7713    5.0000    0.0000 C   0  0
   10.0499    5.4134    0.0000 C   0  0
    9.3285    5.0000    0.0000 C   0  0
    8.6071    5.4134    0.0000 C   0  0
    7.8856    5.0000    0.0000 C   0  0
    7.1642    5.4134    0.0000 C   0  0
    6.4428    5.0000    0.0000 C   0  0
    5.7214    5.4134    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030422

> <Synonyms>
LMFA01030422

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030422

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21142

> <Molecular_Formula>
C26H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.38108

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.1246    5.4155    0.0000 C   0  0
   23.8439    5.0000    0.0000 O   0  0
   23.1246    6.0806    0.0000 O   0  0
   22.3999    5.0000    0.0000 C   0  0
   21.6749    5.4155    0.0000 C   0  0
   20.9499    5.0000    0.0000 C   0  0
   20.2249    5.4155    0.0000 C   0  0
   19.4999    5.0000    0.0000 C   0  0
   18.7749    5.4155    0.0000 C   0  0
   18.0499    5.0000    0.0000 C   0  0
   17.3249    5.4155    0.0000 C   0  0
   16.5999    5.4155    0.0000 C   0  0
   15.8749    5.0000    0.0000 C   0  0
   15.1499    5.4155    0.0000 C   0  0
   14.4249    5.0000    0.0000 C   0  0
   13.6999    5.4155    0.0000 C   0  0
   12.9749    5.0000    0.0000 C   0  0
   12.2499    5.4155    0.0000 C   0  0
   11.5249    5.0000    0.0000 C   0  0
   10.8000    5.4155    0.0000 C   0  0
   10.0750    5.0000    0.0000 C   0  0
    9.3500    5.4155    0.0000 C   0  0
    8.6250    5.0000    0.0000 C   0  0
    7.9000    5.4155    0.0000 C   0  0
    7.1750    5.0000    0.0000 C   0  0
    6.4500    5.4155    0.0000 C   0  0
    5.7250    5.0000    0.0000 C   0  0
    5.0000    5.4155    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030423

> <Synonyms>
LMFA01030423

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030423

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
21143

> <Molecular_Formula>
C26H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.38108

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.0350    5.4134    0.0000 C   0  0
   23.7508    5.0000    0.0000 O   0  0
   23.0350    6.0753    0.0000 O   0  0
   22.3139    5.0000    0.0000 C   0  0
   21.5925    5.4134    0.0000 C   0  0
   20.8711    5.0000    0.0000 C   0  0
   20.1497    5.4134    0.0000 C   0  0
   19.4282    5.0000    0.0000 C   0  0
   18.7068    5.4134    0.0000 C   0  0
   17.9854    5.0000    0.0000 C   0  0
   17.2640    5.4134    0.0000 C   0  0
   16.5426    5.0000    0.0000 C   0  0
   15.8212    5.4134    0.0000 C   0  0
   15.0998    5.0000    0.0000 C   0  0
   14.3784    5.4134    0.0000 C   0  0
   13.6569    5.0000    0.0000 C   0  0
   12.9355    5.4134    0.0000 C   0  0
   12.2141    5.0000    0.0000 C   0  0
   11.4927    5.4134    0.0000 C   0  0
   10.7713    5.0000    0.0000 C   0  0
   10.0499    5.4134    0.0000 C   0  0
    9.3285    5.0000    0.0000 C   0  0
    8.6071    5.4134    0.0000 C   0  0
    7.8856    5.0000    0.0000 C   0  0
    7.1642    5.4134    0.0000 C   0  0
    6.4428    5.0000    0.0000 C   0  0
    5.7214    5.4134    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030424

> <Synonyms>
LMFA01030424

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030424

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
21144

> <Molecular_Formula>
C26H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.36543

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.2150    5.4175    0.0000 C   0  0
   23.9379    5.0000    0.0000 O   0  0
   23.2150    6.0860    0.0000 O   0  0
   22.4867    5.0000    0.0000 C   0  0
   21.7581    5.4175    0.0000 C   0  0
   21.0295    5.0000    0.0000 C   0  0
   20.3009    5.4175    0.0000 C   0  0
   19.5722    5.4175    0.0000 C   0  0
   18.8436    5.0000    0.0000 C   0  0
   18.1150    5.4175    0.0000 C   0  0
   17.3864    5.0000    0.0000 C   0  0
   16.6578    5.0000    0.0000 C   0  0
   15.9292    5.4175    0.0000 C   0  0
   15.2006    5.0000    0.0000 C   0  0
   14.4720    5.4175    0.0000 C   0  0
   13.7433    5.0000    0.0000 C   0  0
   13.0147    5.4175    0.0000 C   0  0
   12.2861    5.0000    0.0000 C   0  0
   11.5575    5.4175    0.0000 C   0  0
   10.8289    5.0000    0.0000 C   0  0
   10.1003    5.4175    0.0000 C   0  0
    9.3717    5.0000    0.0000 C   0  0
    8.6431    5.4175    0.0000 C   0  0
    7.9144    5.0000    0.0000 C   0  0
    7.1858    5.4175    0.0000 C   0  0
    6.4572    5.0000    0.0000 C   0  0
    5.7286    5.4175    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030425

> <Synonyms>
LMFA01030425

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030425

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
21145

> <Molecular_Formula>
C26H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.36543

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.0350    5.4134    0.0000 C   0  0
   23.7508    5.0000    0.0000 O   0  0
   23.0350    6.0753    0.0000 O   0  0
   22.3139    5.0000    0.0000 C   0  0
   21.5925    5.4134    0.0000 C   0  0
   20.8711    5.0000    0.0000 C   0  0
   20.1497    5.4134    0.0000 C   0  0
   19.4282    5.0000    0.0000 C   0  0
   18.7068    5.4134    0.0000 C   0  0
   17.9854    5.0000    0.0000 C   0  0
   17.2640    5.4134    0.0000 C   0  0
   16.5426    5.0000    0.0000 C   0  0
   15.8212    5.4134    0.0000 C   0  0
   15.0998    5.0000    0.0000 C   0  0
   14.3784    5.4134    0.0000 C   0  0
   13.6569    5.0000    0.0000 C   0  0
   12.9355    5.4134    0.0000 C   0  0
   12.2141    5.0000    0.0000 C   0  0
   11.4927    5.4134    0.0000 C   0  0
   10.7713    5.0000    0.0000 C   0  0
   10.0499    5.4134    0.0000 C   0  0
    9.3285    5.0000    0.0000 C   0  0
    8.6071    5.4134    0.0000 C   0  0
    7.8856    5.0000    0.0000 C   0  0
    7.1642    5.4134    0.0000 C   0  0
    6.4428    5.0000    0.0000 C   0  0
    5.7214    5.4134    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030426

> <Synonyms>
LMFA01030426

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030426

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCC\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
21146

> <Molecular_Formula>
C26H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.34978

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.0350    5.4134    0.0000 C   0  0
   23.7508    5.0000    0.0000 O   0  0
   23.0350    6.0753    0.0000 O   0  0
   22.3139    5.0000    0.0000 C   0  0
   21.5925    5.4134    0.0000 C   0  0
   20.8711    5.0000    0.0000 C   0  0
   20.1497    5.4134    0.0000 C   0  0
   19.4282    5.0000    0.0000 C   0  0
   18.7068    5.4134    0.0000 C   0  0
   17.9854    5.0000    0.0000 C   0  0
   17.2640    5.4134    0.0000 C   0  0
   16.5426    5.0000    0.0000 C   0  0
   15.8212    5.4134    0.0000 C   0  0
   15.0998    5.0000    0.0000 C   0  0
   14.3784    5.4134    0.0000 C   0  0
   13.6569    5.0000    0.0000 C   0  0
   12.9355    5.4134    0.0000 C   0  0
   12.2141    5.0000    0.0000 C   0  0
   11.4927    5.4134    0.0000 C   0  0
   10.7713    5.0000    0.0000 C   0  0
   10.0499    5.4134    0.0000 C   0  0
    9.3285    5.0000    0.0000 C   0  0
    8.6071    5.4134    0.0000 C   0  0
    7.8856    5.0000    0.0000 C   0  0
    7.1642    5.4134    0.0000 C   0  0
    6.4428    5.0000    0.0000 C   0  0
    5.7214    5.4134    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030427

> <Synonyms>
LMFA01030427

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030427

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC\C=C\CC\C=C\CCCC(=O)O

> <MMDid>
21147

> <Molecular_Formula>
C26H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.34978

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.3064    5.4196    0.0000 C   0  0
   24.0329    5.0000    0.0000 O   0  0
   23.3064    6.0915    0.0000 O   0  0
   22.5744    5.0000    0.0000 C   0  0
   21.8421    5.4196    0.0000 C   0  0
   21.1099    5.0000    0.0000 C   0  0
   20.3776    5.4196    0.0000 C   0  0
   19.6453    5.4196    0.0000 C   0  0
   18.9131    5.0000    0.0000 C   0  0
   18.1808    5.4196    0.0000 C   0  0
   17.4485    5.0000    0.0000 C   0  0
   16.7163    5.0000    0.0000 C   0  0
   15.9840    5.4196    0.0000 C   0  0
   15.2517    5.0000    0.0000 C   0  0
   14.5195    5.4196    0.0000 C   0  0
   13.7872    5.0000    0.0000 C   0  0
   13.0549    5.4196    0.0000 C   0  0
   12.3227    5.0000    0.0000 C   0  0
   11.5904    5.4196    0.0000 C   0  0
   10.8581    5.4196    0.0000 C   0  0
   10.1259    5.0000    0.0000 C   0  0
    9.3936    5.4196    0.0000 C   0  0
    8.6613    5.0000    0.0000 C   0  0
    7.9291    5.4196    0.0000 C   0  0
    7.1968    5.0000    0.0000 C   0  0
    6.4645    5.4196    0.0000 C   0  0
    5.7323    5.0000    0.0000 C   0  0
    5.0000    5.4196    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030428

> <Synonyms>
LMFA01030428

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030428

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
21148

> <Molecular_Formula>
C26H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.34978

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   23.3064    5.4196    0.0000 C   0  0
   24.0329    5.0000    0.0000 O   0  0
   23.3064    6.0915    0.0000 O   0  0
   22.5744    5.0000    0.0000 C   0  0
   21.8421    5.4196    0.0000 C   0  0
   21.1099    5.0000    0.0000 C   0  0
   20.3776    5.4196    0.0000 C   0  0
   19.6453    5.4196    0.0000 C   0  0
   18.9131    5.0000    0.0000 C   0  0
   18.1808    5.4196    0.0000 C   0  0
   17.4485    5.0000    0.0000 C   0  0
   16.7163    5.0000    0.0000 C   0  0
   15.9840    5.4196    0.0000 C   0  0
   15.2517    5.0000    0.0000 C   0  0
   14.5195    5.4196    0.0000 C   0  0
   13.7872    5.0000    0.0000 C   0  0
   13.0549    5.4196    0.0000 C   0  0
   12.3227    5.0000    0.0000 C   0  0
   11.5904    5.4196    0.0000 C   0  0
   10.8581    5.0000    0.0000 C   0  0
   10.1259    5.4196    0.0000 C   0  0
    9.3936    5.4196    0.0000 C   0  0
    8.6613    5.0000    0.0000 C   0  0
    7.9291    5.4196    0.0000 C   0  0
    7.1968    5.0000    0.0000 C   0  0
    6.4645    5.4196    0.0000 C   0  0
    5.7323    5.0000    0.0000 C   0  0
    5.0000    5.4196    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030429

> <Synonyms>
LMFA01030429

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030429

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC\C=C/CC\C=C/CCCC(=O)O

> <MMDid>
21149

> <Molecular_Formula>
C26H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.34978

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.8409    5.4153    0.0000 C   0  0
   24.5599    5.0000    0.0000 O   0  0
   23.8409    6.0801    0.0000 O   0  0
   23.1165    5.0000    0.0000 C   0  0
   22.3919    5.4153    0.0000 C   0  0
   21.6672    5.0000    0.0000 C   0  0
   20.9426    5.4153    0.0000 C   0  0
   20.2179    5.0000    0.0000 C   0  0
   19.4932    5.4153    0.0000 C   0  0
   18.7686    5.0000    0.0000 C   0  0
   18.0439    5.4153    0.0000 C   0  0
   17.3193    5.0000    0.0000 C   0  0
   16.5946    5.4153    0.0000 C   0  0
   15.8699    5.0000    0.0000 C   0  0
   15.1453    5.4153    0.0000 C   0  0
   14.4206    5.0000    0.0000 C   0  0
   13.6959    5.4153    0.0000 C   0  0
   12.9713    5.0000    0.0000 C   0  0
   12.2466    5.4153    0.0000 C   0  0
   11.5220    5.0000    0.0000 C   0  0
   10.7973    5.4153    0.0000 C   0  0
   10.0726    5.0000    0.0000 C   0  0
    9.3480    5.0000    0.0000 C   0  0
    8.6233    5.4153    0.0000 C   0  0
    7.8986    5.0000    0.0000 C   0  0
    7.1740    5.4153    0.0000 C   0  0
    6.4493    5.0000    0.0000 C   0  0
    5.7247    5.4153    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030430

> <Synonyms>
LMFA01030430

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030430

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21150

> <Molecular_Formula>
C27H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.39673

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   24.2911    5.4094    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.2911    6.0650    0.0000 O   0  0
   23.5769    5.0000    0.0000 C   0  0
   22.8624    5.4094    0.0000 C   0  0
   22.1479    5.0000    0.0000 C   0  0
   21.4334    5.4094    0.0000 C   0  0
   20.7189    5.0000    0.0000 C   0  0
   20.0044    5.4094    0.0000 C   0  0
   19.2899    5.0000    0.0000 C   0  0
   18.5754    5.4094    0.0000 C   0  0
   17.8609    5.0000    0.0000 C   0  0
   17.1464    5.4094    0.0000 C   0  0
   16.4319    5.0000    0.0000 C   0  0
   15.7174    5.4094    0.0000 C   0  0
   15.0029    5.0000    0.0000 C   0  0
   14.2884    5.4094    0.0000 C   0  0
   13.5739    5.0000    0.0000 C   0  0
   12.8594    5.4094    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   11.4305    5.4094    0.0000 C   0  0
   10.7160    5.0000    0.0000 C   0  0
   10.0015    5.4094    0.0000 C   0  0
    9.2870    5.4094    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    7.8580    5.4094    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    6.4290    5.4094    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4094    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030431

> <Synonyms>
LMFA01030431

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030431

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21151

> <Molecular_Formula>
C28H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.41238

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   24.2911    5.4094    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.2911    6.0650    0.0000 O   0  0
   23.5769    5.0000    0.0000 C   0  0
   22.8624    5.4094    0.0000 C   0  0
   22.1479    5.0000    0.0000 C   0  0
   21.4334    5.4094    0.0000 C   0  0
   20.7189    5.0000    0.0000 C   0  0
   20.0044    5.4094    0.0000 C   0  0
   19.2899    5.0000    0.0000 C   0  0
   18.5754    5.4094    0.0000 C   0  0
   17.8609    5.0000    0.0000 C   0  0
   17.1464    5.4094    0.0000 C   0  0
   16.4319    5.0000    0.0000 C   0  0
   15.7174    5.4094    0.0000 C   0  0
   15.0029    5.0000    0.0000 C   0  0
   14.2884    5.4094    0.0000 C   0  0
   13.5739    5.0000    0.0000 C   0  0
   12.8594    5.4094    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   11.4305    5.4094    0.0000 C   0  0
   10.7160    5.0000    0.0000 C   0  0
   10.0015    5.4094    0.0000 C   0  0
    9.2870    5.0000    0.0000 C   0  0
    8.5725    5.4094    0.0000 C   0  0
    7.8580    5.4094    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    6.4290    5.4094    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4094    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030432

> <Synonyms>
LMFA01030432

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030432

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21152

> <Molecular_Formula>
C28H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.41238

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   24.2911    5.4094    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.2911    6.0650    0.0000 O   0  0
   23.5769    5.0000    0.0000 C   0  0
   22.8624    5.4094    0.0000 C   0  0
   22.1479    5.0000    0.0000 C   0  0
   21.4334    5.4094    0.0000 C   0  0
   20.7189    5.0000    0.0000 C   0  0
   20.0044    5.4094    0.0000 C   0  0
   19.2899    5.0000    0.0000 C   0  0
   18.5754    5.4094    0.0000 C   0  0
   17.8609    5.4094    0.0000 C   0  0
   17.1464    5.0000    0.0000 C   0  0
   16.4319    5.4094    0.0000 C   0  0
   15.7174    5.0000    0.0000 C   0  0
   15.0029    5.4094    0.0000 C   0  0
   14.2884    5.0000    0.0000 C   0  0
   13.5739    5.4094    0.0000 C   0  0
   12.8594    5.0000    0.0000 C   0  0
   12.1449    5.4094    0.0000 C   0  0
   11.4305    5.0000    0.0000 C   0  0
   10.7160    5.4094    0.0000 C   0  0
   10.0015    5.0000    0.0000 C   0  0
    9.2870    5.4094    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    7.8580    5.4094    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    6.4290    5.4094    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4094    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030433

> <Synonyms>
LMFA01030433

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030433

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
21153

> <Molecular_Formula>
C28H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.41238

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.2124    6.2593    0.0000 C   0  0
   10.9365    5.8411    0.0000 O   0  0
   10.2124    6.9289    0.0000 O   0  0
    9.4830    5.8411    0.0000 C   0  0
    8.6419    5.8411    0.0000 C   0  0
    7.9135    6.2616    0.0000 C   0  0
    7.1852    5.8411    0.0000 C   0  0
    6.4567    6.2616    0.0000 C   0  0
    5.7283    5.8411    0.0000 C   0  0
    5.0000    6.2616    0.0000 C   0  0
    5.7283    5.0001    0.0000 C   0  0
    8.6419    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  9 11  1  0
  5 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030440

> <Synonyms>
LMFA01030440

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030440

> <Canonical_Smiles>
CC(=CCC\C(=C/C(=O)O)\C)C

> <MMDid>
21154

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.2378    5.4200    0.0000 C   0  0
   10.9650    5.0000    0.0000 O   0  0
   10.2378    6.0925    0.0000 O   0  0
    9.5052    5.0000    0.0000 C   0  0
    8.7722    5.4200    0.0000 C   0  0
    8.0393    5.0000    0.0000 C   0  0
    7.1946    5.0000    0.0000 C   0  0
    6.4630    5.4224    0.0000 C   0  0
    5.7316    5.0000    0.0000 C   0  0
    5.0000    5.4224    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030441

> <Synonyms>
LMFA01030441

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030441

> <Canonical_Smiles>
OC(=O)CC\C=C/CC=C

> <MMDid>
21155

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1301    5.4200    0.0000 C   0  0
   10.8573    5.0000    0.0000 O   0  0
   10.1301    6.0924    0.0000 O   0  0
    9.3975    5.0000    0.0000 C   0  0
    8.6645    5.4200    0.0000 C   0  0
    7.9316    5.0000    0.0000 C   0  0
    7.1987    5.4200    0.0000 C   0  0
    6.4658    5.0000    0.0000 C   0  0
    5.7329    5.4200    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030442

> <Synonyms>
LMFA01030442

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030442

> <Canonical_Smiles>
OC(=O)CCC\C=C\C=C

> <MMDid>
21156

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8490    5.4190    0.0000 C   0  0
   11.5745    5.0000    0.0000 O   0  0
   10.8490    6.0898    0.0000 O   0  0
   10.1181    5.0000    0.0000 C   0  0
    9.3870    5.4190    0.0000 C   0  0
    8.6558    5.0000    0.0000 C   0  0
    7.9246    5.4190    0.0000 C   0  0
    7.1935    5.0000    0.0000 C   0  0
    6.4623    5.4190    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4190    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030443

> <Synonyms>
LMFA01030443

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030443

> <Canonical_Smiles>
CCCCCC\C=C\C(=O)O

> <MMDid>
21157

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.9291    5.4247    0.0000 C   0  0
   11.6646    5.0000    0.0000 O   0  0
   10.9291    6.1048    0.0000 O   0  0
   10.1883    5.0000    0.0000 C   0  0
    9.4471    5.4247    0.0000 C   0  0
    8.7059    5.4247    0.0000 C   0  0
    7.9647    5.0000    0.0000 C   0  0
    7.2235    5.4247    0.0000 C   0  0
    6.4824    5.0000    0.0000 C   0  0
    5.7412    5.4247    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030444

> <Synonyms>
LMFA01030444

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030444

> <Canonical_Smiles>
CCCCC\C=C/CC(=O)O

> <MMDid>
21158

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8490    5.4190    0.0000 C   0  0
   11.5745    5.0000    0.0000 O   0  0
   10.8490    6.0898    0.0000 O   0  0
   10.1181    5.0000    0.0000 C   0  0
    9.3870    5.4190    0.0000 C   0  0
    8.6558    5.0000    0.0000 C   0  0
    7.9246    5.4190    0.0000 C   0  0
    7.1935    5.0000    0.0000 C   0  0
    6.4623    5.4190    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4190    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030445

> <Synonyms>
LMFA01030445

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030445

> <Canonical_Smiles>
CCCC\C=C\CCC(=O)O

> <MMDid>
21159

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8490    5.4190    0.0000 C   0  0
   11.5745    5.0000    0.0000 O   0  0
   10.8490    6.0898    0.0000 O   0  0
   10.1181    5.0000    0.0000 C   0  0
    9.3870    5.4190    0.0000 C   0  0
    8.6558    5.0000    0.0000 C   0  0
    7.9246    5.4190    0.0000 C   0  0
    7.1935    5.0000    0.0000 C   0  0
    6.4623    5.4190    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4190    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030446

> <Synonyms>
LMFA01030446

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030446

> <Canonical_Smiles>
CC\C=C\CCCCC(=O)O

> <MMDid>
21160

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8490    5.4190    0.0000 C   0  0
   11.5745    5.0000    0.0000 O   0  0
   10.8490    6.0898    0.0000 O   0  0
   10.1181    5.0000    0.0000 C   0  0
    9.3870    5.4190    0.0000 C   0  0
    8.6558    5.0000    0.0000 C   0  0
    7.9246    5.4190    0.0000 C   0  0
    7.1935    5.0000    0.0000 C   0  0
    6.4623    5.4190    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4190    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030447

> <Synonyms>
LMFA01030447

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030447

> <Canonical_Smiles>
CC\C=C\CC\C=C\C(=O)O

> <MMDid>
21161

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.9291    5.4247    0.0000 C   0  0
   11.6646    5.0000    0.0000 O   0  0
   10.9291    6.1048    0.0000 O   0  0
   10.1883    5.0000    0.0000 C   0  0
    9.4471    5.4247    0.0000 C   0  0
    8.7059    5.0000    0.0000 C   0  0
    7.9647    5.4247    0.0000 C   0  0
    7.2235    5.0000    0.0000 C   0  0
    6.4824    5.0000    0.0000 C   0  0
    5.7412    5.4247    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030448

> <Synonyms>
LMFA01030448

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030448

> <Canonical_Smiles>
CC\C=C/CC\C=C\C(=O)O

> <MMDid>
21162

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.9291    5.4247    0.0000 C   0  0
   11.6646    5.0000    0.0000 O   0  0
   10.9291    6.1048    0.0000 O   0  0
   10.1883    5.0000    0.0000 C   0  0
    9.4471    5.0000    0.0000 C   0  0
    8.7059    5.4247    0.0000 C   0  0
    7.9647    5.0000    0.0000 C   0  0
    7.2235    5.4247    0.0000 C   0  0
    6.4824    5.0000    0.0000 C   0  0
    5.7412    5.4247    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030449

> <Synonyms>
LMFA01030449

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030449

> <Canonical_Smiles>
CCCC\C=C\C=C/C(=O)O

> <MMDid>
21163

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8490    5.4190    0.0000 C   0  0
   11.5745    5.0000    0.0000 O   0  0
   10.8490    6.0898    0.0000 O   0  0
   10.1181    5.0000    0.0000 C   0  0
    9.3870    5.4190    0.0000 C   0  0
    8.6558    5.0000    0.0000 C   0  0
    7.9246    5.4190    0.0000 C   0  0
    7.1935    5.0000    0.0000 C   0  0
    6.4623    5.4190    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4190    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030450

> <Synonyms>
LMFA01030450

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030450

> <Canonical_Smiles>
C\C=C\C=C\CCCC(=O)O

> <MMDid>
21164

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.6894    5.4229    0.0000 C   0  0
    9.4216    5.0000    0.0000 O   0  0
    8.6894    6.1000    0.0000 O   0  0
    7.9518    5.0000    0.0000 C   0  0
    7.2138    5.4229    0.0000 C   0  0
    6.4759    5.0000    0.0000 C   0  0
    5.7379    5.4229    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030451

> <Synonyms>
LMFA01030451

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030451

> <Canonical_Smiles>
OC(=O)C\C=C\C=C

> <MMDid>
21165

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    9.4866    5.4285    0.0000 C   0  0
   10.2286    5.0000    0.0000 O   0  0
    9.4866    6.1147    0.0000 O   0  0
    8.7391    5.0000    0.0000 C   0  0
    7.9912    5.4285    0.0000 C   0  0
    7.2434    5.0000    0.0000 C   0  0
    6.4956    5.0000    0.0000 C   0  0
    5.7478    5.4285    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030452

> <Synonyms>
LMFA01030452

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030452

> <Canonical_Smiles>
CC\C=C/CCC(=O)O

> <MMDid>
21166

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030453

> <Synonyms>
LMFA01030453

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030453

> <Canonical_Smiles>
CCCCCCCCCCCC#CCCCCC(=O)O

> <MMDid>
21167

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030454

> <Synonyms>
LMFA01030454

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030454

> <Canonical_Smiles>
CCCCCCCCCC#CCCCCCCC(=O)O

> <MMDid>
21168

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5161    6.8852    0.0000 C   0  0
   12.2627    6.4541    0.0000 O   0  0
   11.5161    7.5755    0.0000 O   0  0
   10.7641    6.4541    0.0000 C   0  0
   10.1545    6.1021    0.0000 C   0  0
    9.5852    5.7734    0.0000 C   0  0
    9.0570    5.4684    0.0000 C   0  0
    8.2456    5.0000    0.0000 C   0  0
    7.4342    5.4684    0.0000 C   0  0
    6.6228    5.0000    0.0000 C   0  0
    5.8114    5.4684    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030456

> <Synonyms>
LMFA01030456

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030456

> <Canonical_Smiles>
CCCCCC#CC#CC(=O)O

> <MMDid>
21169

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5694    5.4145    0.0000 C   0  0
   12.2870    5.0000    0.0000 O   0  0
   11.5694    6.0781    0.0000 O   0  0
   10.8464    5.0000    0.0000 C   0  0
   10.1232    5.4145    0.0000 C   0  0
    9.3506    5.8605    0.0000 C   0  0
    8.6965    6.2382    0.0000 C   0  0
    7.9572    5.8114    0.0000 C   0  0
    7.2179    6.2382    0.0000 C   0  0
    6.4786    5.8114    0.0000 C   0  0
    5.7392    6.2382    0.0000 C   0  0
    5.0000    5.8114    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030457

> <Synonyms>
LMFA01030457

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030457

> <Canonical_Smiles>
CCCCCCC#CCC(=O)O

> <MMDid>
21170

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6404    6.0649    0.0000 C   0  0
   12.3192    5.6729    0.0000 O   0  0
   11.6404    6.6925    0.0000 O   0  0
   10.9566    5.6729    0.0000 C   0  0
   10.2725    6.0649    0.0000 C   0  0
    9.5885    5.6729    0.0000 C   0  0
    8.9785    5.3208    0.0000 C   0  0
    8.4231    5.0000    0.0000 C   0  0
    7.5673    5.4942    0.0000 C   0  0
    6.7115    5.0000    0.0000 C   0  0
    5.8558    5.4942    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030458

> <Synonyms>
LMFA01030458

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030458

> <Canonical_Smiles>
CCCCCC#CCCC(=O)O

> <MMDid>
21171

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5660    5.4164    0.0000 C   0  0
   12.2870    5.0000    0.0000 O   0  0
   11.5660    6.0832    0.0000 O   0  0
   10.8396    5.0000    0.0000 C   0  0
   10.1129    5.4164    0.0000 C   0  0
    9.3861    5.0000    0.0000 C   0  0
    8.6594    5.4164    0.0000 C   0  0
    7.8461    5.8859    0.0000 C   0  0
    7.1346    6.2967    0.0000 C   0  0
    6.4231    5.8859    0.0000 C   0  0
    5.7115    6.2967    0.0000 C   0  0
    5.0000    5.8859    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030459

> <Synonyms>
LMFA01030459

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030459

> <Canonical_Smiles>
CCCCC#CCCCC(=O)O

> <MMDid>
21172

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5275    6.2294    0.0000 C   0  0
   12.2708    5.8002    0.0000 O   0  0
   11.5275    6.9167    0.0000 O   0  0
   10.7788    5.8002    0.0000 C   0  0
   10.0297    6.2294    0.0000 C   0  0
    9.2806    5.8002    0.0000 C   0  0
    8.5315    6.2294    0.0000 C   0  0
    7.7824    5.8002    0.0000 C   0  0
    7.0948    5.4032    0.0000 C   0  0
    6.3965    5.0000    0.0000 C   0  0
    5.6983    5.4032    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030460

> <Synonyms>
LMFA01030460

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030460

> <Canonical_Smiles>
CCCC#CCCCCC(=O)O

> <MMDid>
21173

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5525    5.4217    0.0000 C   0  0
   12.2826    5.0000    0.0000 O   0  0
   11.5525    6.0969    0.0000 O   0  0
   10.8169    5.0000    0.0000 C   0  0
   10.0810    5.4217    0.0000 C   0  0
    9.3450    5.0000    0.0000 C   0  0
    8.6092    5.4217    0.0000 C   0  0
    7.8733    5.0000    0.0000 C   0  0
    7.1374    5.4217    0.0000 C   0  0
    6.4070    5.8434    0.0000 C   0  0
    5.7035    6.2495    0.0000 C   0  0
    5.0000    5.8434    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 11 10  1  0
 12 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030461

> <Synonyms>
LMFA01030461

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030461

> <Canonical_Smiles>
CCC#CCCCCCC(=O)O

> <MMDid>
21174

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5455    6.2110    0.0000 C   0  0
   12.2803    5.7867    0.0000 O   0  0
   11.5455    6.8904    0.0000 O   0  0
   10.8054    5.7867    0.0000 C   0  0
   10.0649    6.2110    0.0000 C   0  0
    9.3244    5.7867    0.0000 C   0  0
    8.5839    6.2110    0.0000 C   0  0
    7.8434    5.7867    0.0000 C   0  0
    7.1030    6.2110    0.0000 C   0  0
    6.3625    5.7867    0.0000 C   0  0
    5.6782    5.3915    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030462

> <Synonyms>
LMFA01030462

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030462

> <Canonical_Smiles>
CC#CCCCCCCC(=O)O

> <MMDid>
21175

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5508    5.4231    0.0000 C   0  0
   12.2834    5.0000    0.0000 O   0  0
   11.5508    6.1005    0.0000 O   0  0
   10.8129    5.0000    0.0000 C   0  0
   10.0746    5.4231    0.0000 C   0  0
    9.3363    5.0000    0.0000 C   0  0
    8.5980    5.4231    0.0000 C   0  0
    7.8597    5.0000    0.0000 C   0  0
    7.1214    5.4231    0.0000 C   0  0
    6.3832    5.0000    0.0000 C   0  0
    5.6449    5.4231    0.0000 C   0  0
    5.0000    5.7954    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030463

> <Synonyms>
LMFA01030463

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030463

> <Canonical_Smiles>
OC(=O)CCCCCCCC#C

> <MMDid>
21176

> <Molecular_Formula>
C10H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.11503

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4169    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.0000    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    6.2505    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    6.2505    0.0000 C   0  0
    6.4552    5.8337    0.0000 C   0  0
    5.7276    6.2505    0.0000 C   0  0
    5.0000    6.6674    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030464

> <Synonyms>
LMFA01030464

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030464

> <Canonical_Smiles>
OC(=O)CCCC#CCCCCC#C

> <MMDid>
21177

> <Molecular_Formula>
C12H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.11503

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4170    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.0000    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    6.2505    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    5.4168    0.0000 C   0  0
    6.4552    5.0000    0.0000 C   0  0
    5.7276    5.4168    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030465

> <Synonyms>
LMFA01030465

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030465

> <Canonical_Smiles>
OC(=O)CCCC#CCC#CCC#C

> <MMDid>
21178

> <Molecular_Formula>
C12H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.08373

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4170    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.8337    0.0000 C   0  0
   10.0931    6.2505    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    6.2505    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    6.2505    0.0000 C   0  0
    6.4552    5.8337    0.0000 C   0  0
    5.7276    6.2505    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030466

> <Synonyms>
LMFA01030466

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030466

> <Canonical_Smiles>
CCCCCCCCC#CCC(=O)O

> <MMDid>
21179

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    6.2506    0.0000 C   0  0
   13.7251    5.8337    0.0000 O   0  0
   13.0032    6.9182    0.0000 O   0  0
   12.2759    5.8337    0.0000 C   0  0
   11.5483    6.2505    0.0000 C   0  0
   10.8207    5.8337    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.0000    0.0000 C   0  0
    8.6380    5.4168    0.0000 C   0  0
    7.9104    5.0000    0.0000 C   0  0
    7.1828    5.4168    0.0000 C   0  0
    6.4552    5.0000    0.0000 C   0  0
    5.7276    5.4168    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030467

> <Synonyms>
LMFA01030467

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030467

> <Canonical_Smiles>
CCCCCCCC#CCCC(=O)O

> <MMDid>
21180

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4170    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.0000    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    6.2505    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    6.2505    0.0000 C   0  0
    6.4552    5.8337    0.0000 C   0  0
    5.7276    6.2505    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030468

> <Synonyms>
LMFA01030468

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030468

> <Canonical_Smiles>
CCCCCCC#CCCCC(=O)O

> <MMDid>
21181

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    6.2506    0.0000 C   0  0
   13.7251    5.8337    0.0000 O   0  0
   13.0032    6.9182    0.0000 O   0  0
   12.2759    5.8337    0.0000 C   0  0
   11.5483    6.2505    0.0000 C   0  0
   10.8207    5.8337    0.0000 C   0  0
   10.0931    6.2505    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    5.4168    0.0000 C   0  0
    7.9104    5.0000    0.0000 C   0  0
    7.1828    5.4168    0.0000 C   0  0
    6.4552    5.0000    0.0000 C   0  0
    5.7276    5.4168    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030469

> <Synonyms>
LMFA01030469

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030469

> <Canonical_Smiles>
CCCCCC#CCCCCC(=O)O

> <MMDid>
21182

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4170    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.0000    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.0000    0.0000 C   0  0
    8.6380    5.4168    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    6.2505    0.0000 C   0  0
    6.4552    5.8337    0.0000 C   0  0
    5.7276    6.2505    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030470

> <Synonyms>
LMFA01030470

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030470

> <Canonical_Smiles>
CCCCC#CCCCCCC(=O)O

> <MMDid>
21183

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    6.2506    0.0000 C   0  0
   13.7251    5.8337    0.0000 O   0  0
   13.0032    6.9182    0.0000 O   0  0
   12.2759    5.8337    0.0000 C   0  0
   11.5483    6.2505    0.0000 C   0  0
   10.8207    5.8337    0.0000 C   0  0
   10.0931    6.2505    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    6.2505    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    5.4168    0.0000 C   0  0
    6.4552    5.0000    0.0000 C   0  0
    5.7276    5.4168    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030471

> <Synonyms>
LMFA01030471

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030471

> <Canonical_Smiles>
CCCC#CCCCCCCC(=O)O

> <MMDid>
21184

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4170    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.0000    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.0000    0.0000 C   0  0
    8.6380    5.4168    0.0000 C   0  0
    7.9104    5.0000    0.0000 C   0  0
    7.1828    5.4168    0.0000 C   0  0
    6.4552    5.8337    0.0000 C   0  0
    5.7276    6.2505    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030472

> <Synonyms>
LMFA01030472

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030472

> <Canonical_Smiles>
CCC#CCCCCCCCC(=O)O

> <MMDid>
21185

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    6.2506    0.0000 C   0  0
   13.7251    5.8337    0.0000 O   0  0
   13.0032    6.9182    0.0000 O   0  0
   12.2759    5.8337    0.0000 C   0  0
   11.5483    6.2505    0.0000 C   0  0
   10.8207    5.8337    0.0000 C   0  0
   10.0931    6.2505    0.0000 C   0  0
    9.3655    5.8337    0.0000 C   0  0
    8.6380    6.2505    0.0000 C   0  0
    7.9104    5.8337    0.0000 C   0  0
    7.1828    6.2505    0.0000 C   0  0
    6.4552    5.8337    0.0000 C   0  0
    5.7276    5.4168    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030473

> <Synonyms>
LMFA01030473

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030473

> <Canonical_Smiles>
CC#CCCCCCCCCC(=O)O

> <MMDid>
21186

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0032    5.4170    0.0000 C   0  0
   13.7251    5.0000    0.0000 O   0  0
   13.0032    6.0845    0.0000 O   0  0
   12.2759    5.0000    0.0000 C   0  0
   11.5483    5.4168    0.0000 C   0  0
   10.8207    5.0000    0.0000 C   0  0
   10.0931    5.4168    0.0000 C   0  0
    9.3655    5.0000    0.0000 C   0  0
    8.6380    5.4168    0.0000 C   0  0
    7.9104    5.0000    0.0000 C   0  0
    7.1828    5.4168    0.0000 C   0  0
    6.4552    5.0000    0.0000 C   0  0
    5.7276    5.4168    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030474

> <Synonyms>
LMFA01030474

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030474

> <Canonical_Smiles>
OC(=O)CCCCCCCCCC#C

> <MMDid>
21187

> <Molecular_Formula>
C12H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.14633

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5717    6.1922    0.0000 C   0  0
   17.2925    5.7759    0.0000 O   0  0
   16.5717    6.8588    0.0000 O   0  0
   15.8455    5.7759    0.0000 C   0  0
   15.1190    6.1922    0.0000 C   0  0
   14.3925    5.7759    0.0000 C   0  0
   13.6661    6.1922    0.0000 C   0  0
   12.9396    5.7759    0.0000 C   0  0
   12.2131    6.1922    0.0000 C   0  0
   11.4867    5.7759    0.0000 C   0  0
   10.8773    5.4242    0.0000 C   0  0
   10.1426    5.0000    0.0000 C   0  0
    9.4080    5.4242    0.0000 C   0  0
    8.6733    5.0000    0.0000 C   0  0
    7.9387    5.4242    0.0000 C   0  0
    7.2039    5.0000    0.0000 C   0  0
    6.4693    5.4242    0.0000 C   0  0
    5.7346    5.0000    0.0000 C   0  0
    5.0000    5.4242    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030475

> <Synonyms>
LMFA01030475

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030475

> <Canonical_Smiles>
OC(=O)CCCCCCC#C\C=C\CCCCC=C

> <MMDid>
21188

> <Molecular_Formula>
C17H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.19328

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.8299    0.0000 C   0  0
   12.2429    6.2449    0.0000 C   0  0
   11.5186    5.8299    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8972    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030476

> <Synonyms>
LMFA01030476

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030476

> <Canonical_Smiles>
CCCCCCCCC#CCC#CCCCC(=O)O

> <MMDid>
21189

> <Molecular_Formula>
C17H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.19328

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    6.2450    0.0000 C   0  0
   17.3070    5.8299    0.0000 O   0  0
   16.5883    6.9095    0.0000 O   0  0
   15.8643    5.8299    0.0000 C   0  0
   15.1400    6.2449    0.0000 C   0  0
   14.4158    5.8299    0.0000 C   0  0
   13.6915    6.2449    0.0000 C   0  0
   12.9672    5.8299    0.0000 C   0  0
   12.2429    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.8299    0.0000 C   0  0
    9.3457    6.2449    0.0000 C   0  0
    8.6214    5.8299    0.0000 C   0  0
    7.8972    6.2449    0.0000 C   0  0
    7.1729    5.8299    0.0000 C   0  0
    6.4486    6.2449    0.0000 C   0  0
    5.7243    5.8299    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030477

> <Synonyms>
LMFA01030477

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030477

> <Canonical_Smiles>
CCCCCCCC#CCC#CCCCCC(=O)O

> <MMDid>
21190

> <Molecular_Formula>
C17H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.19328

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.0000    0.0000 C   0  0
   12.2429    5.4150    0.0000 C   0  0
   11.5186    5.8299    0.0000 C   0  0
   10.7943    6.2449    0.0000 C   0  0
   10.0700    5.8299    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8972    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030478

> <Synonyms>
LMFA01030478

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030478

> <Canonical_Smiles>
CCCCCCC#CCC#CCCCCCC(=O)O

> <MMDid>
21191

> <Molecular_Formula>
C17H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.19328

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.8299    0.0000 C   0  0
   12.2429    6.2449    0.0000 C   0  0
   11.5186    5.8299    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.8299    0.0000 C   0  0
    7.8972    6.2449    0.0000 C   0  0
    7.1729    5.8299    0.0000 C   0  0
    6.4486    6.2449    0.0000 C   0  0
    5.7243    5.8299    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030479

> <Synonyms>
LMFA01030479

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030479

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCCCC(=O)O

> <MMDid>
21192

> <Molecular_Formula>
C17H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.16198

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.0000    0.0000 C   0  0
   12.2429    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8972    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030480

> <Synonyms>
LMFA01030480

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030480

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\CC(=O)O

> <MMDid>
21193

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.0000    0.0000 C   0  0
   12.2429    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8972    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030481

> <Synonyms>
LMFA01030481

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030481

> <Canonical_Smiles>
CCCCCCCCC\C=C\CCCCCC(=O)O

> <MMDid>
21194

> <Molecular_Formula>
C17H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.24023

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5717    6.1922    0.0000 C   0  0
   17.2925    5.7759    0.0000 O   0  0
   16.5717    6.8588    0.0000 O   0  0
   15.8455    5.7759    0.0000 C   0  0
   15.1190    6.1922    0.0000 C   0  0
   14.3926    5.7759    0.0000 C   0  0
   13.6661    6.1922    0.0000 C   0  0
   12.9396    5.7759    0.0000 C   0  0
   12.2132    6.1922    0.0000 C   0  0
   11.4867    5.7759    0.0000 C   0  0
   10.8774    5.4242    0.0000 C   0  0
   10.1427    5.0000    0.0000 C   0  0
    9.4081    5.4242    0.0000 C   0  0
    8.6733    5.0000    0.0000 C   0  0
    7.9387    5.4242    0.0000 C   0  0
    7.2040    5.0000    0.0000 C   0  0
    6.4694    5.4242    0.0000 C   0  0
    5.7346    5.0000    0.0000 C   0  0
    5.0000    5.4242    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030482

> <Synonyms>
LMFA01030482

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030482

> <Canonical_Smiles>
CCCCCC\C=C\C#CCCCCCCC(=O)O

> <MMDid>
21195

> <Molecular_Formula>
C17H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.20893

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.0000    0.0000 C   0  0
   12.2429    5.4150    0.0000 C   0  0
   11.5186    5.8299    0.0000 C   0  0
   10.7943    6.2449    0.0000 C   0  0
   10.0700    5.8299    0.0000 C   0  0
    9.3457    6.2449    0.0000 C   0  0
    8.6214    5.8299    0.0000 C   0  0
    7.8972    6.2449    0.0000 C   0  0
    7.1729    5.8299    0.0000 C   0  0
    6.4486    6.2449    0.0000 C   0  0
    5.7243    5.8299    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030483

> <Synonyms>
LMFA01030483

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030483

> <Canonical_Smiles>
CCCCCCCCCC#CCCCCCC(=O)O

> <MMDid>
21196

> <Molecular_Formula>
C17H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.22458

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    6.2450    0.0000 C   0  0
   17.3070    5.8299    0.0000 O   0  0
   16.5883    6.9095    0.0000 O   0  0
   15.8643    5.8299    0.0000 C   0  0
   15.1400    6.2449    0.0000 C   0  0
   14.4158    5.8299    0.0000 C   0  0
   13.6915    6.2449    0.0000 C   0  0
   12.9672    5.8299    0.0000 C   0  0
   12.2429    6.2449    0.0000 C   0  0
   11.5186    5.8299    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8972    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030484

> <Synonyms>
LMFA01030484

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030484

> <Canonical_Smiles>
CCCCCCCCC#CCCCCCCC(=O)O

> <MMDid>
21197

> <Molecular_Formula>
C17H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.22458

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.4151    0.0000 C   0  0
   17.3070    5.0000    0.0000 O   0  0
   16.5883    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4158    5.0000    0.0000 C   0  0
   13.6915    5.4150    0.0000 C   0  0
   12.9672    5.0000    0.0000 C   0  0
   12.2429    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.8299    0.0000 C   0  0
    9.3457    6.2449    0.0000 C   0  0
    8.6214    5.8299    0.0000 C   0  0
    7.8972    6.2449    0.0000 C   0  0
    7.1729    5.8299    0.0000 C   0  0
    6.4486    6.2449    0.0000 C   0  0
    5.7243    5.8299    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030485

> <Synonyms>
LMFA01030485

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030485

> <Canonical_Smiles>
CCCCCCCC#CCCCCCCCC(=O)O

> <MMDid>
21198

> <Molecular_Formula>
C17H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.22458

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    6.2450    0.0000 C   0  0
   17.3070    5.8299    0.0000 O   0  0
   16.5883    6.9095    0.0000 O   0  0
   15.8643    5.8299    0.0000 C   0  0
   15.1400    6.2449    0.0000 C   0  0
   14.4158    5.8299    0.0000 C   0  0
   13.6915    6.2449    0.0000 C   0  0
   12.9672    5.8299    0.0000 C   0  0
   12.2429    6.2449    0.0000 C   0  0
   11.5186    5.8299    0.0000 C   0  0
   10.7943    6.2449    0.0000 C   0  0
   10.0700    5.8299    0.0000 C   0  0
    9.3457    6.2449    0.0000 C   0  0
    8.6214    5.8299    0.0000 C   0  0
    7.8972    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4150    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030486

> <Synonyms>
LMFA01030486

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030486

> <Canonical_Smiles>
CCCCC#CCCCCCCCCCCC(=O)O

> <MMDid>
21199

> <Molecular_Formula>
C17H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.22458

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5883    5.8300    0.0000 C   0  0
   17.3070    5.4150    0.0000 O   0  0
   16.5883    6.4946    0.0000 O   0  0
   15.8643    5.4150    0.0000 C   0  0
   15.1400    5.8299    0.0000 C   0  0
   14.4158    5.4150    0.0000 C   0  0
   13.6915    5.8299    0.0000 C   0  0
   12.9672    5.4150    0.0000 C   0  0
   12.2429    5.8299    0.0000 C   0  0
   11.5186    5.4150    0.0000 C   0  0
   10.7943    5.8299    0.0000 C   0  0
   10.0700    5.4150    0.0000 C   0  0
    9.3457    5.8299    0.0000 C   0  0
    8.6214    5.4150    0.0000 C   0  0
    7.8972    5.8299    0.0000 C   0  0
    7.1729    5.4150    0.0000 C   0  0
    6.4486    5.8299    0.0000 C   0  0
    5.7243    5.4150    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030487

> <Synonyms>
LMFA01030487

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030487

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCC#C

> <MMDid>
21200

> <Molecular_Formula>
C17H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.22458

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    9.4105    5.4213    0.0000 C   0  0
   10.1399    5.0000    0.0000 O   0  0
    9.4105    6.0958    0.0000 O   0  0
    8.6757    5.0000    0.0000 C   0  0
    7.9405    5.4212    0.0000 C   0  0
    7.2054    5.8423    0.0000 C   0  0
    6.4703    6.2635    0.0000 C   0  0
    5.7351    5.8423    0.0000 C   0  0
    5.0000    6.2635    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030488

> <Synonyms>
LMFA01030488

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030488

> <Canonical_Smiles>
CCCC#CCC(=O)O

> <MMDid>
21201

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    9.4105    6.2636    0.0000 C   0  0
   10.1399    5.8423    0.0000 O   0  0
    9.4105    6.9381    0.0000 O   0  0
    8.6757    5.8423    0.0000 C   0  0
    7.9405    6.2635    0.0000 C   0  0
    7.2054    5.8423    0.0000 C   0  0
    6.4703    5.4212    0.0000 C   0  0
    5.7351    5.0000    0.0000 C   0  0
    5.0000    5.4212    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030489

> <Synonyms>
LMFA01030489

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030489

> <Canonical_Smiles>
CCC#CCCC(=O)O

> <MMDid>
21202

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    9.4105    5.8424    0.0000 C   0  0
   10.1399    5.4212    0.0000 O   0  0
    9.4105    6.5169    0.0000 O   0  0
    8.6757    5.4212    0.0000 C   0  0
    7.9405    5.8423    0.0000 C   0  0
    7.2054    5.4212    0.0000 C   0  0
    6.4703    5.8423    0.0000 C   0  0
    5.7351    5.4212    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030490

> <Synonyms>
LMFA01030490

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030490

> <Canonical_Smiles>
OC(=O)CCCCC#C

> <MMDid>
21203

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    5.4153    0.0000 C   0  0
   16.5907    5.0000    0.0000 O   0  0
   15.8716    6.0803    0.0000 O   0  0
   15.1471    5.0000    0.0000 C   0  0
   14.4223    5.4152    0.0000 C   0  0
   13.6975    5.8305    0.0000 C   0  0
   12.9727    6.2457    0.0000 C   0  0
   12.2479    5.8305    0.0000 C   0  0
   11.5231    6.2457    0.0000 C   0  0
   10.7983    5.8305    0.0000 C   0  0
   10.0735    6.2457    0.0000 C   0  0
    9.3488    6.6610    0.0000 C   0  0
    8.6240    7.0762    0.0000 C   0  0
    7.8992    6.6610    0.0000 C   0  0
    7.1744    7.0762    0.0000 C   0  0
    6.4496    6.6610    0.0000 C   0  0
    5.7248    7.0762    0.0000 C   0  0
    5.0000    6.6610    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030491

> <Synonyms>
LMFA01030491

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030491

> <Canonical_Smiles>
CCCCCCC#CCCCCC#CCC(=O)O

> <MMDid>
21204

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    5.4153    0.0000 C   0  0
   16.5907    5.0000    0.0000 O   0  0
   15.8716    6.0803    0.0000 O   0  0
   15.1471    5.0000    0.0000 C   0  0
   14.4223    5.4152    0.0000 C   0  0
   13.6975    5.0000    0.0000 C   0  0
   12.9727    5.4152    0.0000 C   0  0
   12.2479    5.0000    0.0000 C   0  0
   11.5231    5.4152    0.0000 C   0  0
   10.7983    5.8305    0.0000 C   0  0
   10.0735    6.2457    0.0000 C   0  0
    9.3488    5.8305    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030492

> <Synonyms>
LMFA01030492

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030492

> <Canonical_Smiles>
CCCCCC#CCC#CCCCCCC(=O)O

> <MMDid>
21205

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    7.0763    0.0000 C   0  0
   16.5907    6.6610    0.0000 O   0  0
   15.8716    7.7413    0.0000 O   0  0
   15.1471    6.6610    0.0000 C   0  0
   14.4223    7.0762    0.0000 C   0  0
   13.6975    6.6610    0.0000 C   0  0
   12.9727    7.0762    0.0000 C   0  0
   12.2479    6.6610    0.0000 C   0  0
   11.5231    7.0762    0.0000 C   0  0
   10.7983    6.6610    0.0000 C   0  0
   10.0735    6.2457    0.0000 C   0  0
    9.3488    5.8305    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030493

> <Synonyms>
LMFA01030493

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030493

> <Canonical_Smiles>
CCCCCC#CC#CCCCCCCC(=O)O

> <MMDid>
21206

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    6.2458    0.0000 C   0  0
   16.5907    5.8305    0.0000 O   0  0
   15.8716    6.9108    0.0000 O   0  0
   15.1471    5.8305    0.0000 C   0  0
   14.4223    5.4152    0.0000 C   0  0
   13.6975    5.0000    0.0000 C   0  0
   12.9727    5.4152    0.0000 C   0  0
   12.2479    5.0000    0.0000 C   0  0
   11.5231    5.4152    0.0000 C   0  0
   10.7983    5.0000    0.0000 C   0  0
   10.0735    5.4152    0.0000 C   0  0
    9.3488    5.0000    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030494

> <Synonyms>
LMFA01030494

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030494

> <Canonical_Smiles>
CCCCCCCCCCCCCC#CC(=O)O

> <MMDid>
21207

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    6.2458    0.0000 C   0  0
   16.5907    5.8305    0.0000 O   0  0
   15.8716    6.9108    0.0000 O   0  0
   15.1471    5.8305    0.0000 C   0  0
   14.4223    6.2457    0.0000 C   0  0
   13.6975    5.8305    0.0000 C   0  0
   12.9727    5.4152    0.0000 C   0  0
   12.2479    5.0000    0.0000 C   0  0
   11.5231    5.4152    0.0000 C   0  0
   10.7983    5.0000    0.0000 C   0  0
   10.0735    5.4152    0.0000 C   0  0
    9.3488    5.0000    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030495

> <Synonyms>
LMFA01030495

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030495

> <Canonical_Smiles>
CCCCCCCCCCCC#CCCC(=O)O

> <MMDid>
21208

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    5.4153    0.0000 C   0  0
   16.5907    5.0000    0.0000 O   0  0
   15.8716    6.0803    0.0000 O   0  0
   15.1471    5.0000    0.0000 C   0  0
   14.4223    5.4152    0.0000 C   0  0
   13.6975    5.0000    0.0000 C   0  0
   12.9727    5.4152    0.0000 C   0  0
   12.2479    5.0000    0.0000 C   0  0
   11.5231    5.4152    0.0000 C   0  0
   10.7983    5.8305    0.0000 C   0  0
   10.0735    6.2457    0.0000 C   0  0
    9.3488    5.8305    0.0000 C   0  0
    8.6240    6.2457    0.0000 C   0  0
    7.8992    5.8305    0.0000 C   0  0
    7.1744    6.2457    0.0000 C   0  0
    6.4496    5.8305    0.0000 C   0  0
    5.7248    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030496

> <Synonyms>
LMFA01030496

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030496

> <Canonical_Smiles>
CCCCCCCCC#CCCCCCC(=O)O

> <MMDid>
21209

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    6.2458    0.0000 C   0  0
   16.5907    5.8305    0.0000 O   0  0
   15.8716    6.9108    0.0000 O   0  0
   15.1471    5.8305    0.0000 C   0  0
   14.4223    6.2457    0.0000 C   0  0
   13.6975    5.8305    0.0000 C   0  0
   12.9727    6.2457    0.0000 C   0  0
   12.2479    5.8305    0.0000 C   0  0
   11.5231    6.2457    0.0000 C   0  0
   10.7983    5.8305    0.0000 C   0  0
   10.0735    6.2457    0.0000 C   0  0
    9.3488    5.8305    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030497

> <Synonyms>
LMFA01030497

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030497

> <Canonical_Smiles>
CCCCCC#CCCCCCCCCC(=O)O

> <MMDid>
21210

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.6896    5.4229    0.0000 C   0  0
    9.4218    5.0000    0.0000 O   0  0
    8.6896    6.1000    0.0000 O   0  0
    7.9519    5.0000    0.0000 C   0  0
    7.2139    5.4228    0.0000 C   0  0
    6.4759    5.8456    0.0000 C   0  0
    5.7380    6.2684    0.0000 C   0  0
    5.0000    5.8456    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030498

> <Synonyms>
LMFA01030498

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030498

> <Canonical_Smiles>
CCC#CCC(=O)O

> <MMDid>
21211

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.6896    6.2685    0.0000 C   0  0
    9.4218    5.8456    0.0000 O   0  0
    8.6896    6.9456    0.0000 O   0  0
    7.9519    5.8456    0.0000 C   0  0
    7.2139    6.2684    0.0000 C   0  0
    6.4759    5.8456    0.0000 C   0  0
    5.7380    5.4228    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030499

> <Synonyms>
LMFA01030499

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030499

> <Canonical_Smiles>
CC#CCCC(=O)O

> <MMDid>
21212

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.6896    5.4229    0.0000 C   0  0
    9.4218    5.0000    0.0000 O   0  0
    8.6896    6.1000    0.0000 O   0  0
    7.9519    5.0000    0.0000 C   0  0
    7.2139    5.4228    0.0000 C   0  0
    6.4759    5.0000    0.0000 C   0  0
    5.7380    5.4228    0.0000 C   0  0
    5.0000    5.8456    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030500

> <Synonyms>
LMFA01030500

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030500

> <Canonical_Smiles>
OC(=O)CCCC#C

> <MMDid>
21213

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    6.2435    0.0000 C   0  0
   18.7393    5.8289    0.0000 O   0  0
   18.0215    6.9073    0.0000 O   0  0
   17.2984    5.8289    0.0000 C   0  0
   16.5750    6.2434    0.0000 C   0  0
   15.8515    5.8289    0.0000 C   0  0
   15.1281    6.2434    0.0000 C   0  0
   14.4047    5.8289    0.0000 C   0  0
   13.6812    6.2434    0.0000 C   0  0
   12.9578    5.8289    0.0000 C   0  0
   12.2344    6.2434    0.0000 C   0  0
   11.5109    5.8289    0.0000 C   0  0
   10.7875    5.4145    0.0000 C   0  0
   10.0640    5.0000    0.0000 C   0  0
    9.3406    5.4145    0.0000 C   0  0
    8.6172    5.8289    0.0000 C   0  0
    7.8937    6.2434    0.0000 C   0  0
    7.1703    5.8289    0.0000 C   0  0
    6.4469    6.2434    0.0000 C   0  0
    5.7234    5.8289    0.0000 C   0  0
    5.0000    6.2434    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030501

> <Synonyms>
LMFA01030501

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030501

> <Canonical_Smiles>
CCCCCC#CCC#CCCCCCCCCC(=O)O

> <MMDid>
21214

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    6.2435    0.0000 C   0  0
   18.7393    5.8289    0.0000 O   0  0
   18.0215    6.9073    0.0000 O   0  0
   17.2984    5.8289    0.0000 C   0  0
   16.5750    6.2434    0.0000 C   0  0
   15.8515    5.8289    0.0000 C   0  0
   15.1281    6.2434    0.0000 C   0  0
   14.4047    5.8289    0.0000 C   0  0
   13.6812    6.2434    0.0000 C   0  0
   12.9578    5.8289    0.0000 C   0  0
   12.2344    5.4145    0.0000 C   0  0
   11.5109    5.0000    0.0000 C   0  0
   10.7875    5.4145    0.0000 C   0  0
   10.0640    5.8289    0.0000 C   0  0
    9.3406    6.2434    0.0000 C   0  0
    8.6172    5.8289    0.0000 C   0  0
    7.8937    5.4145    0.0000 C   0  0
    7.1703    5.0000    0.0000 C   0  0
    6.4469    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4145    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030502

> <Synonyms>
LMFA01030502

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030502

> <Canonical_Smiles>
CCCCC#CCC#CCC#CCCCCCCC(=O)O

> <MMDid>
21215

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    5.8290    0.0000 C   0  0
   18.7393    5.4145    0.0000 O   0  0
   18.0215    6.4928    0.0000 O   0  0
   17.2984    5.4145    0.0000 C   0  0
   16.5750    5.8289    0.0000 C   0  0
   15.8515    5.4145    0.0000 C   0  0
   15.1281    5.8289    0.0000 C   0  0
   14.4047    5.4145    0.0000 C   0  0
   13.6812    5.8289    0.0000 C   0  0
   12.9578    5.4145    0.0000 C   0  0
   12.2344    5.8289    0.0000 C   0  0
   11.5109    5.4145    0.0000 C   0  0
   10.7875    5.8289    0.0000 C   0  0
   10.0640    5.4145    0.0000 C   0  0
    9.3406    5.8289    0.0000 C   0  0
    8.6172    5.4145    0.0000 C   0  0
    7.8937    5.8289    0.0000 C   0  0
    7.1703    5.4145    0.0000 C   0  0
    6.4469    5.8289    0.0000 C   0  0
    5.7234    5.4145    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030503

> <Synonyms>
LMFA01030503

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030503

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCC#C

> <MMDid>
21216

> <Molecular_Formula>
C19H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.25588

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8492    6.2568    0.0000 C   0  0
   11.5747    5.8378    0.0000 O   0  0
   10.8492    6.9277    0.0000 O   0  0
   10.1183    5.8378    0.0000 C   0  0
    9.3872    5.4189    0.0000 C   0  0
    8.6560    5.0000    0.0000 C   0  0
    7.9248    5.4189    0.0000 C   0  0
    7.1936    5.0000    0.0000 C   0  0
    6.4624    5.4189    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4189    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030504

> <Synonyms>
LMFA01030504

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030504

> <Canonical_Smiles>
CCCCCCC#CC(=O)O

> <MMDid>
21217

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8492    6.2568    0.0000 C   0  0
   11.5747    5.8378    0.0000 O   0  0
   10.8492    6.9277    0.0000 O   0  0
   10.1183    5.8378    0.0000 C   0  0
    9.3872    6.2567    0.0000 C   0  0
    8.6560    5.8378    0.0000 C   0  0
    7.9248    5.4189    0.0000 C   0  0
    7.1936    5.0000    0.0000 C   0  0
    6.4624    5.4189    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4189    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030505

> <Synonyms>
LMFA01030505

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030505

> <Canonical_Smiles>
CCCCC#CCCC(=O)O

> <MMDid>
21218

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8492    5.4190    0.0000 C   0  0
   11.5747    5.0000    0.0000 O   0  0
   10.8492    6.0899    0.0000 O   0  0
   10.1183    5.0000    0.0000 C   0  0
    9.3872    5.4189    0.0000 C   0  0
    8.6560    5.0000    0.0000 C   0  0
    7.9248    5.4189    0.0000 C   0  0
    7.1936    5.8378    0.0000 C   0  0
    6.4624    6.2567    0.0000 C   0  0
    5.7312    5.8378    0.0000 C   0  0
    5.0000    6.2567    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030506

> <Synonyms>
LMFA01030506

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030506

> <Canonical_Smiles>
CCCC#CCCCC(=O)O

> <MMDid>
21219

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8492    6.2568    0.0000 C   0  0
   11.5747    5.8378    0.0000 O   0  0
   10.8492    6.9277    0.0000 O   0  0
   10.1183    5.8378    0.0000 C   0  0
    9.3872    6.2567    0.0000 C   0  0
    8.6560    5.8378    0.0000 C   0  0
    7.9248    6.2567    0.0000 C   0  0
    7.1936    5.8378    0.0000 C   0  0
    6.4624    5.4189    0.0000 C   0  0
    5.7312    5.0000    0.0000 C   0  0
    5.0000    5.4189    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030507

> <Synonyms>
LMFA01030507

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030507

> <Canonical_Smiles>
CCC#CCCCCC(=O)O

> <MMDid>
21220

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8492    5.4190    0.0000 C   0  0
   11.5747    5.0000    0.0000 O   0  0
   10.8492    6.0899    0.0000 O   0  0
   10.1183    5.0000    0.0000 C   0  0
    9.3872    5.4189    0.0000 C   0  0
    8.6560    5.0000    0.0000 C   0  0
    7.9248    5.4189    0.0000 C   0  0
    7.1936    5.0000    0.0000 C   0  0
    6.4624    5.4189    0.0000 C   0  0
    5.7312    5.8378    0.0000 C   0  0
    5.0000    6.2567    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030508

> <Synonyms>
LMFA01030508

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030508

> <Canonical_Smiles>
CC#CCCCCCC(=O)O

> <MMDid>
21221

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.8492    5.8379    0.0000 C   0  0
   11.5747    5.4189    0.0000 O   0  0
   10.8492    6.5088    0.0000 O   0  0
   10.1183    5.4189    0.0000 C   0  0
    9.3872    5.8378    0.0000 C   0  0
    8.6560    5.4189    0.0000 C   0  0
    7.9248    5.8378    0.0000 C   0  0
    7.1936    5.4189    0.0000 C   0  0
    6.4624    5.8378    0.0000 C   0  0
    5.7312    5.4189    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030509

> <Synonyms>
LMFA01030509

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030509

> <Canonical_Smiles>
OC(=O)CCCCCCC#C

> <MMDid>
21222

> <Molecular_Formula>
C9H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.09938

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4807    5.4207    0.0000 C   0  0
   18.2092    5.0000    0.0000 O   0  0
   17.4807    6.0943    0.0000 O   0  0
   16.7469    5.0000    0.0000 C   0  0
   16.0127    5.4206    0.0000 C   0  0
   15.2785    5.0000    0.0000 C   0  0
   14.5443    5.4206    0.0000 C   0  0
   13.8101    5.0000    0.0000 C   0  0
   13.0760    5.4206    0.0000 C   0  0
   12.3418    5.0000    0.0000 C   0  0
   11.6076    5.4206    0.0000 C   0  0
   10.8734    5.8412    0.0000 C   0  0
   10.1393    6.2619    0.0000 C   0  0
    9.4051    6.6825    0.0000 C   0  0
    8.6709    7.1031    0.0000 C   0  0
    7.9367    7.1031    0.0000 C   0  0
    7.2025    6.6825    0.0000 C   0  0
    6.4684    7.1031    0.0000 C   0  0
    5.7342    6.6825    0.0000 C   0  0
    5.0000    6.6825    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030510

> <Synonyms>
LMFA01030510

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030510

> <Canonical_Smiles>
OC(=O)CCCCCCCC#CC#C\C=C/CCC=C

> <MMDid>
21223

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3593    5.3931    0.0000 C   0  0
   18.0399    5.0000    0.0000 O   0  0
   17.3593    6.0224    0.0000 O   0  0
   16.6737    5.0000    0.0000 C   0  0
   15.9877    5.3931    0.0000 C   0  0
   15.3018    5.0000    0.0000 C   0  0
   14.6158    5.3931    0.0000 C   0  0
   13.9299    5.0000    0.0000 C   0  0
   13.2439    5.3931    0.0000 C   0  0
   12.5580    5.0000    0.0000 C   0  0
   11.8720    5.3931    0.0000 C   0  0
   11.2480    5.7534    0.0000 C   0  0
   10.4670    6.2043    0.0000 C   0  0
    9.6860    5.7534    0.0000 C   0  0
    8.9050    6.2043    0.0000 C   0  0
    8.1240    5.7534    0.0000 C   0  0
    7.3430    6.2043    0.0000 C   0  0
    6.5621    5.7534    0.0000 C   0  0
    5.7810    6.2043    0.0000 C   0  0
    5.0000    5.7534    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030511

> <Synonyms>
LMFA01030511

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030511

> <Canonical_Smiles>
CCCC\C=C\C=C\C#CCCCCCCCC(=O)O

> <MMDid>
21224

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030512

> <Synonyms>
LMFA01030512

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030512

> <Canonical_Smiles>
CCCCCCCCCCCCC#CCC#CC(=O)O

> <MMDid>
21225

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030513

> <Synonyms>
LMFA01030513

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030513

> <Canonical_Smiles>
CCCCCCCCCCCC#CCCC#CC(=O)O

> <MMDid>
21226

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030514

> <Synonyms>
LMFA01030514

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030514

> <Canonical_Smiles>
CCCCCCCCCCC#CCCCC#CC(=O)O

> <MMDid>
21227

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030515

> <Synonyms>
LMFA01030515

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030515

> <Canonical_Smiles>
CCCCCCCCCCCC#CCC#CCC(=O)O

> <MMDid>
21228

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030516

> <Synonyms>
LMFA01030516

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030516

> <Canonical_Smiles>
CCCCCCCCCCC#CCCC#CCC(=O)O

> <MMDid>
21229

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030517

> <Synonyms>
LMFA01030517

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030517

> <Canonical_Smiles>
CCCCCCCCCC#CCCCC#CCC(=O)O

> <MMDid>
21230

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030518

> <Synonyms>
LMFA01030518

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030518

> <Canonical_Smiles>
CCCCCCCCCCCC#CC#CCCC(=O)O

> <MMDid>
21231

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030519

> <Synonyms>
LMFA01030519

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030519

> <Canonical_Smiles>
CCCCCCCCCCC#CCC#CCCC(=O)O

> <MMDid>
21232

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030520

> <Synonyms>
LMFA01030520

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030520

> <Canonical_Smiles>
CCCCCCCCCC#CCCC#CCCC(=O)O

> <MMDid>
21233

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030521

> <Synonyms>
LMFA01030521

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030521

> <Canonical_Smiles>
CCCCCCCCC#CCCCC#CCCC(=O)O

> <MMDid>
21234

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030522

> <Synonyms>
LMFA01030522

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030522

> <Canonical_Smiles>
CCCCCCCCCCC#CC#CCCCC(=O)O

> <MMDid>
21235

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030523

> <Synonyms>
LMFA01030523

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030523

> <Canonical_Smiles>
CCCCCCCCCC#CCC#CCCCC(=O)O

> <MMDid>
21236

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030524

> <Synonyms>
LMFA01030524

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030524

> <Canonical_Smiles>
CCCCCCCCC#CCCC#CCCCC(=O)O

> <MMDid>
21237

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030525

> <Synonyms>
LMFA01030525

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030525

> <Canonical_Smiles>
CCCCCCCC#CCCCC#CCCCC(=O)O

> <MMDid>
21238

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030526

> <Synonyms>
LMFA01030526

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030526

> <Canonical_Smiles>
CCCCCC#CCCCCCC#CCCCC(=O)O

> <MMDid>
21239

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030527

> <Synonyms>
LMFA01030527

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030527

> <Canonical_Smiles>
CCCCCCCCCC#CC#CCCCCC(=O)O

> <MMDid>
21240

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030528

> <Synonyms>
LMFA01030528

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030528

> <Canonical_Smiles>
CCCCCCCCC#CCC#CCCCCC(=O)O

> <MMDid>
21241

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030529

> <Synonyms>
LMFA01030529

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030529

> <Canonical_Smiles>
CCCCCCCC#CCCC#CCCCCC(=O)O

> <MMDid>
21242

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030530

> <Synonyms>
LMFA01030530

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030530

> <Canonical_Smiles>
CCCCCCC#CCCCC#CCCCCC(=O)O

> <MMDid>
21243

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030531

> <Synonyms>
LMFA01030531

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030531

> <Canonical_Smiles>
CCCCCC#CCCCCC#CCCCCC(=O)O

> <MMDid>
21244

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030532

> <Synonyms>
LMFA01030532

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030532

> <Canonical_Smiles>
CCCCCCCCC#CC#CCCCCCC(=O)O

> <MMDid>
21245

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030533

> <Synonyms>
LMFA01030533

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030533

> <Canonical_Smiles>
CCCCCCCC#CCC#CCCCCCC(=O)O

> <MMDid>
21246

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030534

> <Synonyms>
LMFA01030534

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030534

> <Canonical_Smiles>
CCCCCCC#CCCC#CCCCCCC(=O)O

> <MMDid>
21247

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030535

> <Synonyms>
LMFA01030535

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030535

> <Canonical_Smiles>
CCCCCC#CCCCC#CCCCCCC(=O)O

> <MMDid>
21248

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030536

> <Synonyms>
LMFA01030536

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030536

> <Canonical_Smiles>
CCCCCCCC#CC#CCCCCCCC(=O)O

> <MMDid>
21249

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030537

> <Synonyms>
LMFA01030537

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030537

> <Canonical_Smiles>
CCCCCCC#CCC#CCCCCCCC(=O)O

> <MMDid>
21250

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030538

> <Synonyms>
LMFA01030538

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030538

> <Canonical_Smiles>
CCCCCC#CCCC#CCCCCCCC(=O)O

> <MMDid>
21251

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030539

> <Synonyms>
LMFA01030539

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030539

> <Canonical_Smiles>
CCCCCCC#CC#CCCCCCCCC(=O)O

> <MMDid>
21252

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030540

> <Synonyms>
LMFA01030540

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030540

> <Canonical_Smiles>
CCCCCC#CCC#CCCCCCCCC(=O)O

> <MMDid>
21253

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030541

> <Synonyms>
LMFA01030541

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030541

> <Canonical_Smiles>
CCCCC#CCCC#CCCCCCCCC(=O)O

> <MMDid>
21254

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030542

> <Synonyms>
LMFA01030542

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030542

> <Canonical_Smiles>
CCCCCC#CC#CCCCCCCCCC(=O)O

> <MMDid>
21255

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030543

> <Synonyms>
LMFA01030543

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030543

> <Canonical_Smiles>
CCCCC#CCC#CCCCCCCCCC(=O)O

> <MMDid>
21256

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030544

> <Synonyms>
LMFA01030544

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030544

> <Canonical_Smiles>
CCCC#CCCC#CCCCCCCCCC(=O)O

> <MMDid>
21257

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030545

> <Synonyms>
LMFA01030545

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030545

> <Canonical_Smiles>
CCCC#CCC#CCCCCCCCCCC(=O)O

> <MMDid>
21258

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030546

> <Synonyms>
LMFA01030546

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030546

> <Canonical_Smiles>
CCC#CCCC#CCCCCCCCCCC(=O)O

> <MMDid>
21259

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030547

> <Synonyms>
LMFA01030547

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030547

> <Canonical_Smiles>
CCCC#CC#CCCCCCCCCCCC(=O)O

> <MMDid>
21260

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030548

> <Synonyms>
LMFA01030548

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030548

> <Canonical_Smiles>
CCC#CCC#CCCCCCCCCCCC(=O)O

> <MMDid>
21261

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030549

> <Synonyms>
LMFA01030549

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030549

> <Canonical_Smiles>
CC#CCCC#CCCCCCCCCCCC(=O)O

> <MMDid>
21262

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030550

> <Synonyms>
LMFA01030550

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030550

> <Canonical_Smiles>
CC#CCC#CCCCCCCCCCCCC(=O)O

> <MMDid>
21263

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030551

> <Synonyms>
LMFA01030551

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030551

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC#CCCC#C

> <MMDid>
21264

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030552

> <Synonyms>
LMFA01030552

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030552

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCC#CCC#C

> <MMDid>
21265

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030553

> <Synonyms>
LMFA01030553

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030553

> <Canonical_Smiles>
CCCCCCC#CCC#CCC#CCCCC(=O)O

> <MMDid>
21266

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030554

> <Synonyms>
LMFA01030554

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030554

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCCCCC(=O)O

> <MMDid>
21267

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030555

> <Synonyms>
LMFA01030555

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030555

> <Canonical_Smiles>
CCCC#CCC#CCC#CCCCCCCC(=O)O

> <MMDid>
21268

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030556

> <Synonyms>
LMFA01030556

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030556

> <Canonical_Smiles>
CCCC\C=C\C#CC#CCCCCCCCC(=O)O

> <MMDid>
21269

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3922    5.4177    0.0000 C   0  0
   18.1155    5.0000    0.0000 O   0  0
   17.3922    6.0866    0.0000 O   0  0
   16.6636    5.0000    0.0000 C   0  0
   15.9346    5.4176    0.0000 C   0  0
   15.2056    5.0000    0.0000 C   0  0
   14.4766    5.4176    0.0000 C   0  0
   13.7477    5.0000    0.0000 C   0  0
   13.0187    5.4176    0.0000 C   0  0
   12.2897    5.0000    0.0000 C   0  0
   11.5608    5.4176    0.0000 C   0  0
   10.8318    5.8353    0.0000 C   0  0
   10.1028    6.2529    0.0000 C   0  0
    9.3738    6.6706    0.0000 C   0  0
    8.6449    7.0882    0.0000 C   0  0
    7.9159    7.0882    0.0000 C   0  0
    7.1869    6.6706    0.0000 C   0  0
    6.4579    7.0882    0.0000 C   0  0
    5.7290    6.6706    0.0000 C   0  0
    5.0000    7.0882    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030557

> <Synonyms>
LMFA01030557

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030557

> <Canonical_Smiles>
CCCC\C=C/C#CC#CCCCCCCCC(=O)O

> <MMDid>
21270

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030558

> <Synonyms>
LMFA01030558

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030558

> <Canonical_Smiles>
OC(=O)CCCCCCCC#CC#CCCCCC=C

> <MMDid>
21271

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.1547    5.4157    0.0000 C   0  0
   15.8744    5.0000    0.0000 O   0  0
   15.1547    6.0812    0.0000 O   0  0
   14.4297    5.0000    0.0000 C   0  0
   13.7043    5.4156    0.0000 C   0  0
   12.9789    5.0000    0.0000 C   0  0
   12.2536    5.4156    0.0000 C   0  0
   11.5282    5.0000    0.0000 C   0  0
   10.8029    5.4156    0.0000 C   0  0
   10.0775    5.0000    0.0000 C   0  0
    9.3522    5.4156    0.0000 C   0  0
    8.6268    5.8311    0.0000 C   0  0
    7.9014    6.2467    0.0000 C   0  0
    7.1761    6.6623    0.0000 C   0  0
    6.4507    7.0779    0.0000 C   0  0
    5.7254    7.4934    0.0000 C   0  0
    5.0000    7.9090    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030559

> <Synonyms>
LMFA01030559

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030559

> <Canonical_Smiles>
CC#CC#CC#CCCCCCCCC(=O)O

> <MMDid>
21272

> <Molecular_Formula>
C15H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.13068

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030560

> <Synonyms>
LMFA01030560

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030560

> <Canonical_Smiles>
CCCCCC\C=C\C#CCCCCCCCC(=O)O

> <MMDid>
21273

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3715    5.4226    0.0000 C   0  0
   18.1033    5.0000    0.0000 O   0  0
   17.3715    6.0992    0.0000 O   0  0
   16.6343    5.0000    0.0000 C   0  0
   15.8969    5.4225    0.0000 C   0  0
   15.1594    5.0000    0.0000 C   0  0
   14.4218    5.4225    0.0000 C   0  0
   13.6843    5.0000    0.0000 C   0  0
   12.9468    5.4225    0.0000 C   0  0
   12.2094    5.0000    0.0000 C   0  0
   11.4718    5.4225    0.0000 C   0  0
   10.7343    5.8451    0.0000 C   0  0
    9.9968    6.2676    0.0000 C   0  0
    9.2469    6.2676    0.0000 C   0  0
    8.5390    5.8589    0.0000 C   0  0
    7.8312    6.2676    0.0000 C   0  0
    7.1235    5.8589    0.0000 C   0  0
    6.4157    6.2676    0.0000 C   0  0
    5.7078    5.8589    0.0000 C   0  0
    5.0000    6.2676    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030561

> <Synonyms>
LMFA01030561

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030561

> <Canonical_Smiles>
CCCCCC\C=C/C#CCCCCCCCC(=O)O

> <MMDid>
21274

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030562

> <Synonyms>
LMFA01030562

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030562

> <Canonical_Smiles>
OC(=O)CCCCCCCC#CCCCCCCC=C

> <MMDid>
21275

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030563

> <Synonyms>
LMFA01030563

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030563

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC#CC(=O)O

> <MMDid>
21276

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030564

> <Synonyms>
LMFA01030564

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030564

> <Canonical_Smiles>
CCCCCCCCCCCCCCC#CCC(=O)O

> <MMDid>
21277

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030565

> <Synonyms>
LMFA01030565

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030565

> <Canonical_Smiles>
CCCCCCCCCCCCCC#CCCC(=O)O

> <MMDid>
21278

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030566

> <Synonyms>
LMFA01030566

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030566

> <Canonical_Smiles>
CCCCCCCCCCCCC#CCCCC(=O)O

> <MMDid>
21279

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030567

> <Synonyms>
LMFA01030567

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030567

> <Canonical_Smiles>
CCCCCCCCCCC#CCCCCCC(=O)O

> <MMDid>
21280

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030568

> <Synonyms>
LMFA01030568

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030568

> <Canonical_Smiles>
CCCCCCCC#CCCCCCCCCC(=O)O

> <MMDid>
21281

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030569

> <Synonyms>
LMFA01030569

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030569

> <Canonical_Smiles>
CCCCCCC#CCCCCCCCCCC(=O)O

> <MMDid>
21282

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030570

> <Synonyms>
LMFA01030570

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030570

> <Canonical_Smiles>
CCCCCC#CCCCCCCCCCCC(=O)O

> <MMDid>
21283

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030571

> <Synonyms>
LMFA01030571

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030571

> <Canonical_Smiles>
CCCCC#CCCCCCCCCCCCC(=O)O

> <MMDid>
21284

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030572

> <Synonyms>
LMFA01030572

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030572

> <Canonical_Smiles>
CCCC#CCCCCCCCCCCCCC(=O)O

> <MMDid>
21285

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    6.2441    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030573

> <Synonyms>
LMFA01030573

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030573

> <Canonical_Smiles>
CCC#CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21286

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    6.2441    0.0000 C   0  0
    6.4477    5.8294    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030574

> <Synonyms>
LMFA01030574

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030574

> <Canonical_Smiles>
CC#CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21287

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.0000    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.0000    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030575

> <Synonyms>
LMFA01030575

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030575

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCC#C

> <MMDid>
21288

> <Molecular_Formula>
C18H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.24023

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1303    5.4200    0.0000 C   0  0
   10.8575    5.0000    0.0000 O   0  0
   10.1303    6.0925    0.0000 O   0  0
    9.3976    5.0000    0.0000 C   0  0
    8.6647    5.4199    0.0000 C   0  0
    7.9318    5.0000    0.0000 C   0  0
    7.1988    5.4199    0.0000 C   0  0
    6.4659    5.0000    0.0000 C   0  0
    5.7329    5.4199    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030576

> <Synonyms>
LMFA01030576

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030576

> <Canonical_Smiles>
OC(=O)CCCCCC=C

> <MMDid>
21289

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1303    6.2598    0.0000 C   0  0
   10.8575    5.8398    0.0000 O   0  0
   10.1303    6.9323    0.0000 O   0  0
    9.3976    5.8398    0.0000 C   0  0
    8.6647    5.4199    0.0000 C   0  0
    7.9318    5.0000    0.0000 C   0  0
    7.1988    5.4199    0.0000 C   0  0
    6.4659    5.0000    0.0000 C   0  0
    5.7329    5.4199    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030577

> <Synonyms>
LMFA01030577

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030577

> <Canonical_Smiles>
CCCCCC#CC(=O)O

> <MMDid>
21290

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1303    5.4200    0.0000 C   0  0
   10.8575    5.0000    0.0000 O   0  0
   10.1303    6.0925    0.0000 O   0  0
    9.3976    5.0000    0.0000 C   0  0
    8.6647    5.4199    0.0000 C   0  0
    7.9318    5.0000    0.0000 C   0  0
    7.1988    5.4199    0.0000 C   0  0
    6.4659    5.0000    0.0000 C   0  0
    5.7329    5.4199    0.0000 C   0  0
    5.0000    5.8398    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030578

> <Synonyms>
LMFA01030578

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030578

> <Canonical_Smiles>
OC(=O)CCCCCC#C

> <MMDid>
21291

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7850    5.4368    0.0000 C   0  0
   12.5412    5.0000    0.0000 O   0  0
   11.7850    6.1359    0.0000 O   0  0
   11.0233    5.0000    0.0000 C   0  0
   10.2612    5.4368    0.0000 C   0  0
    9.4994    5.0000    0.0000 C   0  0
    8.7373    5.4368    0.0000 C   0  0
    7.9753    5.0000    0.0000 C   0  0
    7.2133    5.4368    0.0000 C   0  0
    6.4569    5.8734    0.0000 C   0  0
    5.7285    6.2940    0.0000 C   0  0
    5.0000    5.8734    0.0000 C   0  0
    8.7373    5.9391    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 11 10  1  0
 12 11  1  0
  7 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030579

> <Synonyms>
LMFA01030579

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030579

> <Canonical_Smiles>
CCC#CCC(=O)CCCC(=O)O

> <MMDid>
21292

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.1547    5.4157    0.0000 C   0  0
   15.8744    5.0000    0.0000 O   0  0
   15.1547    6.0812    0.0000 O   0  0
   14.4297    5.0000    0.0000 C   0  0
   13.7043    5.4156    0.0000 C   0  0
   12.9789    5.0000    0.0000 C   0  0
   12.2536    5.4156    0.0000 C   0  0
   11.5282    5.0000    0.0000 C   0  0
   10.8029    5.4156    0.0000 C   0  0
   10.0775    5.0000    0.0000 C   0  0
    9.3522    5.4156    0.0000 C   0  0
    8.6268    5.0000    0.0000 C   0  0
    7.9014    5.4156    0.0000 C   0  0
    7.1761    5.0000    0.0000 C   0  0
    6.4507    5.4156    0.0000 C   0  0
    5.7254    5.0000    0.0000 C   0  0
    5.0000    5.4156    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030580

> <Synonyms>
LMFA01030580

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030580

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCC(=O)O

> <MMDid>
21293

> <Molecular_Formula>
C15H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.20893

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.1547    5.4157    0.0000 C   0  0
   15.8744    5.0000    0.0000 O   0  0
   15.1547    6.0812    0.0000 O   0  0
   14.4297    5.0000    0.0000 C   0  0
   13.7043    5.4156    0.0000 C   0  0
   12.9789    5.8311    0.0000 C   0  0
   12.2536    6.2467    0.0000 C   0  0
   11.5282    5.8311    0.0000 C   0  0
   10.8029    6.2467    0.0000 C   0  0
   10.0775    5.8311    0.0000 C   0  0
    9.3522    6.2467    0.0000 C   0  0
    8.6268    5.8311    0.0000 C   0  0
    7.9014    6.2467    0.0000 C   0  0
    7.1761    5.8311    0.0000 C   0  0
    6.4507    6.2467    0.0000 C   0  0
    5.7254    5.8311    0.0000 C   0  0
    5.0000    6.2467    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030581

> <Synonyms>
LMFA01030581

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030581

> <Canonical_Smiles>
CCCCCCCCCCCC#CCC(=O)O

> <MMDid>
21294

> <Molecular_Formula>
C15H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.19328

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.1547    5.8312    0.0000 C   0  0
   15.8744    5.4156    0.0000 O   0  0
   15.1547    6.4968    0.0000 O   0  0
   14.4297    5.4156    0.0000 C   0  0
   13.7043    5.8311    0.0000 C   0  0
   12.9789    5.4156    0.0000 C   0  0
   12.2536    5.8311    0.0000 C   0  0
   11.5282    5.4156    0.0000 C   0  0
   10.8029    5.8311    0.0000 C   0  0
   10.0775    5.4156    0.0000 C   0  0
    9.3522    5.8311    0.0000 C   0  0
    8.6268    5.4156    0.0000 C   0  0
    7.9014    5.8311    0.0000 C   0  0
    7.1761    5.4156    0.0000 C   0  0
    6.4507    5.8311    0.0000 C   0  0
    5.7254    5.4156    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030582

> <Synonyms>
LMFA01030582

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030582

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCC#C

> <MMDid>
21295

> <Molecular_Formula>
C15H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.19328

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.3328    6.8494    0.0000 C   0  0
   15.1038    6.4041    0.0000 O   0  0
   14.3328    7.5623    0.0000 O   0  0
   13.5560    6.4041    0.0000 C   0  0
   12.7790    6.8494    0.0000 C   0  0
   12.0019    6.4041    0.0000 C   0  0
   11.4193    6.0678    0.0000 C   0  0
   10.8209    5.7222    0.0000 C   0  0
   10.1949    5.3608    0.0000 C   0  0
    9.5700    5.0000    0.0000 C   0  0
    8.8084    5.4397    0.0000 C   0  0
    8.0467    5.0000    0.0000 C   0  0
    7.2850    5.4397    0.0000 C   0  0
    6.5234    5.0000    0.0000 C   0  0
    5.7617    5.4397    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030583

> <Synonyms>
LMFA01030583

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030583

> <Canonical_Smiles>
C\C=C\C=C\CCC#CC#CCCC(=O)O

> <MMDid>
21296

> <Molecular_Formula>
C14H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.11503

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    5.4160    0.0000 C   0  0
   15.1581    5.0000    0.0000 O   0  0
   14.4377    6.0821    0.0000 O   0  0
   13.7120    5.0000    0.0000 C   0  0
   12.9860    5.4159    0.0000 C   0  0
   12.2600    5.8319    0.0000 C   0  0
   11.5340    6.2478    0.0000 C   0  0
   10.8080    5.8319    0.0000 C   0  0
   10.0820    6.2478    0.0000 C   0  0
    9.3560    5.8319    0.0000 C   0  0
    8.6300    6.2478    0.0000 C   0  0
    7.9040    5.8319    0.0000 C   0  0
    7.1780    6.2478    0.0000 C   0  0
    6.4520    5.8319    0.0000 C   0  0
    5.7260    6.2478    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030584

> <Synonyms>
LMFA01030584

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030584

> <Canonical_Smiles>
CCCCCCCCCCC#CCC(=O)O

> <MMDid>
21297

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    6.2479    0.0000 C   0  0
   15.1581    5.8319    0.0000 O   0  0
   14.4377    6.9140    0.0000 O   0  0
   13.7120    5.8319    0.0000 C   0  0
   12.9860    6.2478    0.0000 C   0  0
   12.2600    5.8319    0.0000 C   0  0
   11.5340    5.4159    0.0000 C   0  0
   10.8080    5.0000    0.0000 C   0  0
   10.0820    5.4159    0.0000 C   0  0
    9.3560    5.0000    0.0000 C   0  0
    8.6300    5.4159    0.0000 C   0  0
    7.9040    5.0000    0.0000 C   0  0
    7.1780    5.4159    0.0000 C   0  0
    6.4520    5.0000    0.0000 C   0  0
    5.7260    5.4159    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030585

> <Synonyms>
LMFA01030585

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030585

> <Canonical_Smiles>
CCCCCCCCCC#CCCC(=O)O

> <MMDid>
21298

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    5.4160    0.0000 C   0  0
   15.1581    5.0000    0.0000 O   0  0
   14.4377    6.0821    0.0000 O   0  0
   13.7120    5.0000    0.0000 C   0  0
   12.9860    5.4159    0.0000 C   0  0
   12.2600    5.0000    0.0000 C   0  0
   11.5340    5.4159    0.0000 C   0  0
   10.8080    5.8319    0.0000 C   0  0
   10.0820    6.2478    0.0000 C   0  0
    9.3560    5.8319    0.0000 C   0  0
    8.6300    6.2478    0.0000 C   0  0
    7.9040    5.8319    0.0000 C   0  0
    7.1780    6.2478    0.0000 C   0  0
    6.4520    5.8319    0.0000 C   0  0
    5.7260    6.2478    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030586

> <Synonyms>
LMFA01030586

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030586

> <Canonical_Smiles>
CCCCCCCCC#CCCCC(=O)O

> <MMDid>
21299

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    6.2479    0.0000 C   0  0
   15.1581    5.8319    0.0000 O   0  0
   14.4377    6.9140    0.0000 O   0  0
   13.7120    5.8319    0.0000 C   0  0
   12.9860    6.2478    0.0000 C   0  0
   12.2600    5.8319    0.0000 C   0  0
   11.5340    6.2478    0.0000 C   0  0
   10.8080    5.8319    0.0000 C   0  0
   10.0820    5.4159    0.0000 C   0  0
    9.3560    5.0000    0.0000 C   0  0
    8.6300    5.4159    0.0000 C   0  0
    7.9040    5.0000    0.0000 C   0  0
    7.1780    5.4159    0.0000 C   0  0
    6.4520    5.0000    0.0000 C   0  0
    5.7260    5.4159    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030587

> <Synonyms>
LMFA01030587

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030587

> <Canonical_Smiles>
CCCCCCCC#CCCCCC(=O)O

> <MMDid>
21300

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    5.4160    0.0000 C   0  0
   15.1581    5.0000    0.0000 O   0  0
   14.4377    6.0821    0.0000 O   0  0
   13.7120    5.0000    0.0000 C   0  0
   12.9860    5.4159    0.0000 C   0  0
   12.2600    5.0000    0.0000 C   0  0
   11.5340    5.4159    0.0000 C   0  0
   10.8080    5.0000    0.0000 C   0  0
   10.0820    5.4159    0.0000 C   0  0
    9.3560    5.8319    0.0000 C   0  0
    8.6300    6.2478    0.0000 C   0  0
    7.9040    5.8319    0.0000 C   0  0
    7.1780    6.2478    0.0000 C   0  0
    6.4520    5.8319    0.0000 C   0  0
    5.7260    6.2478    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030588

> <Synonyms>
LMFA01030588

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030588

> <Canonical_Smiles>
CCCCCCC#CCCCCCC(=O)O

> <MMDid>
21301

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    6.2479    0.0000 C   0  0
   15.1581    5.8319    0.0000 O   0  0
   14.4377    6.9140    0.0000 O   0  0
   13.7120    5.8319    0.0000 C   0  0
   12.9860    6.2478    0.0000 C   0  0
   12.2600    5.8319    0.0000 C   0  0
   11.5340    6.2478    0.0000 C   0  0
   10.8080    5.8319    0.0000 C   0  0
   10.0820    6.2478    0.0000 C   0  0
    9.3560    5.8319    0.0000 C   0  0
    8.6300    5.4159    0.0000 C   0  0
    7.9040    5.0000    0.0000 C   0  0
    7.1780    5.4159    0.0000 C   0  0
    6.4520    5.0000    0.0000 C   0  0
    5.7260    5.4159    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030589

> <Synonyms>
LMFA01030589

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030589

> <Canonical_Smiles>
CCCCCC#CCCCCCCC(=O)O

> <MMDid>
21302

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    5.4160    0.0000 C   0  0
   15.1581    5.0000    0.0000 O   0  0
   14.4377    6.0821    0.0000 O   0  0
   13.7120    5.0000    0.0000 C   0  0
   12.9860    5.4159    0.0000 C   0  0
   12.2600    5.0000    0.0000 C   0  0
   11.5340    5.4159    0.0000 C   0  0
   10.8080    5.0000    0.0000 C   0  0
   10.0820    5.4159    0.0000 C   0  0
    9.3560    5.0000    0.0000 C   0  0
    8.6300    5.4159    0.0000 C   0  0
    7.9040    5.8319    0.0000 C   0  0
    7.1780    6.2478    0.0000 C   0  0
    6.4520    5.8319    0.0000 C   0  0
    5.7260    6.2478    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030590

> <Synonyms>
LMFA01030590

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030590

> <Canonical_Smiles>
CCCCC#CCCCCCCCC(=O)O

> <MMDid>
21303

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    6.2479    0.0000 C   0  0
   15.1581    5.8319    0.0000 O   0  0
   14.4377    6.9140    0.0000 O   0  0
   13.7120    5.8319    0.0000 C   0  0
   12.9860    6.2478    0.0000 C   0  0
   12.2600    5.8319    0.0000 C   0  0
   11.5340    6.2478    0.0000 C   0  0
   10.8080    5.8319    0.0000 C   0  0
   10.0820    6.2478    0.0000 C   0  0
    9.3560    5.8319    0.0000 C   0  0
    8.6300    6.2478    0.0000 C   0  0
    7.9040    5.8319    0.0000 C   0  0
    7.1780    5.4159    0.0000 C   0  0
    6.4520    5.0000    0.0000 C   0  0
    5.7260    5.4159    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030591

> <Synonyms>
LMFA01030591

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030591

> <Canonical_Smiles>
CCCC#CCCCCCCCCC(=O)O

> <MMDid>
21304

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    5.4160    0.0000 C   0  0
   15.1581    5.0000    0.0000 O   0  0
   14.4377    6.0821    0.0000 O   0  0
   13.7120    5.0000    0.0000 C   0  0
   12.9860    5.4159    0.0000 C   0  0
   12.2600    5.0000    0.0000 C   0  0
   11.5340    5.4159    0.0000 C   0  0
   10.8080    5.0000    0.0000 C   0  0
   10.0820    5.4159    0.0000 C   0  0
    9.3560    5.0000    0.0000 C   0  0
    8.6300    5.4159    0.0000 C   0  0
    7.9040    5.0000    0.0000 C   0  0
    7.1780    5.4159    0.0000 C   0  0
    6.4520    5.8319    0.0000 C   0  0
    5.7260    6.2478    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030592

> <Synonyms>
LMFA01030592

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030592

> <Canonical_Smiles>
CCC#CCCCCCCCCCC(=O)O

> <MMDid>
21305

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    6.2479    0.0000 C   0  0
   15.1581    5.8319    0.0000 O   0  0
   14.4377    6.9140    0.0000 O   0  0
   13.7120    5.8319    0.0000 C   0  0
   12.9860    6.2478    0.0000 C   0  0
   12.2600    5.8319    0.0000 C   0  0
   11.5340    6.2478    0.0000 C   0  0
   10.8080    5.8319    0.0000 C   0  0
   10.0820    6.2478    0.0000 C   0  0
    9.3560    5.8319    0.0000 C   0  0
    8.6300    6.2478    0.0000 C   0  0
    7.9040    5.8319    0.0000 C   0  0
    7.1780    6.2478    0.0000 C   0  0
    6.4520    5.8319    0.0000 C   0  0
    5.7260    5.4159    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030593

> <Synonyms>
LMFA01030593

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030593

> <Canonical_Smiles>
CC#CCCCCCCCCCCC(=O)O

> <MMDid>
21306

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4377    5.4160    0.0000 C   0  0
   15.1581    5.0000    0.0000 O   0  0
   14.4377    6.0821    0.0000 O   0  0
   13.7120    5.0000    0.0000 C   0  0
   12.9860    5.4159    0.0000 C   0  0
   12.2600    5.0000    0.0000 C   0  0
   11.5340    5.4159    0.0000 C   0  0
   10.8080    5.0000    0.0000 C   0  0
   10.0820    5.4159    0.0000 C   0  0
    9.3560    5.0000    0.0000 C   0  0
    8.6300    5.4159    0.0000 C   0  0
    7.9040    5.0000    0.0000 C   0  0
    7.1780    5.4159    0.0000 C   0  0
    6.4520    5.0000    0.0000 C   0  0
    5.7260    5.4159    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030594

> <Synonyms>
LMFA01030594

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030594

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC#C

> <MMDid>
21307

> <Molecular_Formula>
C14H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.4165    0.0000 C   0  0
   14.4417    5.0000    0.0000 O   0  0
   13.7206    6.0832    0.0000 O   0  0
   12.9941    5.0000    0.0000 C   0  0
   12.2674    5.4164    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.8139    5.4164    0.0000 C   0  0
   10.0872    5.0000    0.0000 C   0  0
    9.3604    5.4164    0.0000 C   0  0
    8.6337    5.0000    0.0000 C   0  0
    7.9070    5.4164    0.0000 C   0  0
    7.1802    5.0000    0.0000 C   0  0
    6.4535    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030595

> <Synonyms>
LMFA01030595

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030595

> <Canonical_Smiles>
CCCCC\C=C\CCCCCC(=O)O

> <MMDid>
21308

> <Molecular_Formula>
C13H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.17763

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.4165    0.0000 C   0  0
   14.4417    5.0000    0.0000 O   0  0
   13.7206    6.0832    0.0000 O   0  0
   12.9941    5.0000    0.0000 C   0  0
   12.2674    5.4164    0.0000 C   0  0
   11.5407    5.8327    0.0000 C   0  0
   10.8139    6.2491    0.0000 C   0  0
   10.0872    5.8327    0.0000 C   0  0
    9.3604    6.2491    0.0000 C   0  0
    8.6337    5.8327    0.0000 C   0  0
    7.9070    6.2491    0.0000 C   0  0
    7.1802    5.8327    0.0000 C   0  0
    6.4535    6.2491    0.0000 C   0  0
    5.7267    5.8327    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030596

> <Synonyms>
LMFA01030596

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030596

> <Canonical_Smiles>
CCCCCCCCCC#CCC(=O)O

> <MMDid>
21309

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    6.2492    0.0000 C   0  0
   14.4417    5.8327    0.0000 O   0  0
   13.7206    6.9160    0.0000 O   0  0
   12.9941    5.8327    0.0000 C   0  0
   12.2674    6.2491    0.0000 C   0  0
   11.5407    5.8327    0.0000 C   0  0
   10.8139    5.4164    0.0000 C   0  0
   10.0872    5.0000    0.0000 C   0  0
    9.3604    5.4164    0.0000 C   0  0
    8.6337    5.0000    0.0000 C   0  0
    7.9070    5.4164    0.0000 C   0  0
    7.1802    5.0000    0.0000 C   0  0
    6.4535    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030597

> <Synonyms>
LMFA01030597

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030597

> <Canonical_Smiles>
CCCCCCCCC#CCCC(=O)O

> <MMDid>
21310

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.4165    0.0000 C   0  0
   14.4417    5.0000    0.0000 O   0  0
   13.7206    6.0832    0.0000 O   0  0
   12.9941    5.0000    0.0000 C   0  0
   12.2674    5.4164    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.8139    5.4164    0.0000 C   0  0
   10.0872    5.8327    0.0000 C   0  0
    9.3604    6.2491    0.0000 C   0  0
    8.6337    5.8327    0.0000 C   0  0
    7.9070    6.2491    0.0000 C   0  0
    7.1802    5.8327    0.0000 C   0  0
    6.4535    6.2491    0.0000 C   0  0
    5.7267    5.8327    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030598

> <Synonyms>
LMFA01030598

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030598

> <Canonical_Smiles>
CCCCCCCC#CCCCC(=O)O

> <MMDid>
21311

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    6.2492    0.0000 C   0  0
   14.4417    5.8327    0.0000 O   0  0
   13.7206    6.9160    0.0000 O   0  0
   12.9941    5.8327    0.0000 C   0  0
   12.2674    6.2491    0.0000 C   0  0
   11.5407    5.8327    0.0000 C   0  0
   10.8139    6.2491    0.0000 C   0  0
   10.0872    5.8327    0.0000 C   0  0
    9.3604    5.4164    0.0000 C   0  0
    8.6337    5.0000    0.0000 C   0  0
    7.9070    5.4164    0.0000 C   0  0
    7.1802    5.0000    0.0000 C   0  0
    6.4535    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030599

> <Synonyms>
LMFA01030599

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030599

> <Canonical_Smiles>
CCCCCCC#CCCCCC(=O)O

> <MMDid>
21312

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.4165    0.0000 C   0  0
   14.4417    5.0000    0.0000 O   0  0
   13.7206    6.0832    0.0000 O   0  0
   12.9941    5.0000    0.0000 C   0  0
   12.2674    5.4164    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.8139    5.4164    0.0000 C   0  0
   10.0872    5.0000    0.0000 C   0  0
    9.3604    5.4164    0.0000 C   0  0
    8.6337    5.8327    0.0000 C   0  0
    7.9070    6.2491    0.0000 C   0  0
    7.1802    5.8327    0.0000 C   0  0
    6.4535    6.2491    0.0000 C   0  0
    5.7267    5.8327    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030600

> <Synonyms>
LMFA01030600

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030600

> <Canonical_Smiles>
CCCCCC#CCCCCCC(=O)O

> <MMDid>
21313

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    6.2492    0.0000 C   0  0
   14.4417    5.8327    0.0000 O   0  0
   13.7206    6.9160    0.0000 O   0  0
   12.9941    5.8327    0.0000 C   0  0
   12.2674    6.2491    0.0000 C   0  0
   11.5407    5.8327    0.0000 C   0  0
   10.8139    6.2491    0.0000 C   0  0
   10.0872    5.8327    0.0000 C   0  0
    9.3604    6.2491    0.0000 C   0  0
    8.6337    5.8327    0.0000 C   0  0
    7.9070    5.4164    0.0000 C   0  0
    7.1802    5.0000    0.0000 C   0  0
    6.4535    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030601

> <Synonyms>
LMFA01030601

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030601

> <Canonical_Smiles>
CCCCC#CCCCCCCC(=O)O

> <MMDid>
21314

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.4165    0.0000 C   0  0
   14.4417    5.0000    0.0000 O   0  0
   13.7206    6.0832    0.0000 O   0  0
   12.9941    5.0000    0.0000 C   0  0
   12.2674    5.4164    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.8139    5.4164    0.0000 C   0  0
   10.0872    5.0000    0.0000 C   0  0
    9.3604    5.4164    0.0000 C   0  0
    8.6337    5.0000    0.0000 C   0  0
    7.9070    5.4164    0.0000 C   0  0
    7.1802    5.8327    0.0000 C   0  0
    6.4535    6.2491    0.0000 C   0  0
    5.7267    5.8327    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030602

> <Synonyms>
LMFA01030602

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030602

> <Canonical_Smiles>
CCCC#CCCCCCCCC(=O)O

> <MMDid>
21315

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    6.2492    0.0000 C   0  0
   14.4417    5.8327    0.0000 O   0  0
   13.7206    6.9160    0.0000 O   0  0
   12.9941    5.8327    0.0000 C   0  0
   12.2674    6.2491    0.0000 C   0  0
   11.5407    5.8327    0.0000 C   0  0
   10.8139    6.2491    0.0000 C   0  0
   10.0872    5.8327    0.0000 C   0  0
    9.3604    6.2491    0.0000 C   0  0
    8.6337    5.8327    0.0000 C   0  0
    7.9070    6.2491    0.0000 C   0  0
    7.1802    5.8327    0.0000 C   0  0
    6.4535    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4164    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030603

> <Synonyms>
LMFA01030603

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030603

> <Canonical_Smiles>
CCC#CCCCCCCCCC(=O)O

> <MMDid>
21316

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.4165    0.0000 C   0  0
   14.4417    5.0000    0.0000 O   0  0
   13.7206    6.0832    0.0000 O   0  0
   12.9941    5.0000    0.0000 C   0  0
   12.2674    5.4164    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.8139    5.4164    0.0000 C   0  0
   10.0872    5.0000    0.0000 C   0  0
    9.3604    5.4164    0.0000 C   0  0
    8.6337    5.0000    0.0000 C   0  0
    7.9070    5.4164    0.0000 C   0  0
    7.1802    5.0000    0.0000 C   0  0
    6.4535    5.4164    0.0000 C   0  0
    5.7267    5.8327    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030604

> <Synonyms>
LMFA01030604

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030604

> <Canonical_Smiles>
CC#CCCCCCCCCCC(=O)O

> <MMDid>
21317

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7206    5.8328    0.0000 C   0  0
   14.4417    5.4164    0.0000 O   0  0
   13.7206    6.4996    0.0000 O   0  0
   12.9941    5.4164    0.0000 C   0  0
   12.2674    5.8327    0.0000 C   0  0
   11.5407    5.4164    0.0000 C   0  0
   10.8139    5.8327    0.0000 C   0  0
   10.0872    5.4164    0.0000 C   0  0
    9.3604    5.8327    0.0000 C   0  0
    8.6337    5.4164    0.0000 C   0  0
    7.9070    5.8327    0.0000 C   0  0
    7.1802    5.4164    0.0000 C   0  0
    6.4535    5.8327    0.0000 C   0  0
    5.7267    5.4164    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030605

> <Synonyms>
LMFA01030605

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030605

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC#C

> <MMDid>
21318

> <Molecular_Formula>
C13H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.16198

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030606

> <Synonyms>
LMFA01030606

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030606

> <Canonical_Smiles>
CCCCCC\C=C\CCC(=O)O

> <MMDid>
21319

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030607

> <Synonyms>
LMFA01030607

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030607

> <Canonical_Smiles>
CCCCC\C=C\CCCC(=O)O

> <MMDid>
21320

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030608

> <Synonyms>
LMFA01030608

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030608

> <Canonical_Smiles>
CCCC\C=C\CCCCC(=O)O

> <MMDid>
21321

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030609

> <Synonyms>
LMFA01030609

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030609

> <Canonical_Smiles>
CCC\C=C\CCCCCC(=O)O

> <MMDid>
21322

> <Molecular_Formula>
C11H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2210    6.2218    0.0000 C   0  0
   12.9729    5.7876    0.0000 O   0  0
   12.2210    6.9171    0.0000 O   0  0
   11.4636    5.7876    0.0000 C   0  0
   10.8280    5.4206    0.0000 C   0  0
   10.0995    5.0000    0.0000 C   0  0
    9.3710    5.4206    0.0000 C   0  0
    8.6426    5.0000    0.0000 C   0  0
    7.9140    5.4206    0.0000 C   0  0
    7.1855    5.0000    0.0000 C   0  0
    6.4571    5.4206    0.0000 C   0  0
    5.7285    5.0000    0.0000 C   0  0
    5.0000    5.4206    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030610

> <Synonyms>
LMFA01030610

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030610

> <Canonical_Smiles>
CCCCCCCCC#CC(=O)O

> <MMDid>
21323

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.8348    0.0000 C   0  0
    9.3715    6.2523    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9144    6.2523    0.0000 C   0  0
    7.1858    5.8348    0.0000 C   0  0
    6.4572    6.2523    0.0000 C   0  0
    5.7286    5.8348    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030611

> <Synonyms>
LMFA01030611

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030611

> <Canonical_Smiles>
CCCCCCCC#CCC(=O)O

> <MMDid>
21324

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    6.2524    0.0000 C   0  0
   13.0085    5.8348    0.0000 O   0  0
   12.2856    6.9208    0.0000 O   0  0
   11.5573    5.8348    0.0000 C   0  0
   10.8287    6.2523    0.0000 C   0  0
   10.1001    5.8348    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030612

> <Synonyms>
LMFA01030612

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030612

> <Canonical_Smiles>
CCCCCCC#CCCC(=O)O

> <MMDid>
21325

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9144    6.2523    0.0000 C   0  0
    7.1858    5.8348    0.0000 C   0  0
    6.4572    6.2523    0.0000 C   0  0
    5.7286    5.8348    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030613

> <Synonyms>
LMFA01030613

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030613

> <Canonical_Smiles>
CCCCCC#CCCCC(=O)O

> <MMDid>
21326

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    6.2524    0.0000 C   0  0
   13.0085    5.8348    0.0000 O   0  0
   12.2856    6.9208    0.0000 O   0  0
   11.5573    5.8348    0.0000 C   0  0
   10.8287    6.2523    0.0000 C   0  0
   10.1001    5.8348    0.0000 C   0  0
    9.3715    6.2523    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030614

> <Synonyms>
LMFA01030614

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030614

> <Canonical_Smiles>
CCCCC#CCCCCC(=O)O

> <MMDid>
21327

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.8348    0.0000 C   0  0
    6.4572    6.2523    0.0000 C   0  0
    5.7286    5.8348    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030615

> <Synonyms>
LMFA01030615

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030615

> <Canonical_Smiles>
CCCC#CCCCCCC(=O)O

> <MMDid>
21328

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    6.2524    0.0000 C   0  0
   13.0085    5.8348    0.0000 O   0  0
   12.2856    6.9208    0.0000 O   0  0
   11.5573    5.8348    0.0000 C   0  0
   10.8287    6.2523    0.0000 C   0  0
   10.1001    5.8348    0.0000 C   0  0
    9.3715    6.2523    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9144    6.2523    0.0000 C   0  0
    7.1858    5.8348    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030616

> <Synonyms>
LMFA01030616

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030616

> <Canonical_Smiles>
CCC#CCCCCCCC(=O)O

> <MMDid>
21329

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    5.4175    0.0000 C   0  0
   13.0085    5.0000    0.0000 O   0  0
   12.2856    6.0860    0.0000 O   0  0
   11.5573    5.0000    0.0000 C   0  0
   10.8287    5.4174    0.0000 C   0  0
   10.1001    5.0000    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.8348    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030617

> <Synonyms>
LMFA01030617

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030617

> <Canonical_Smiles>
CC#CCCCCCCCC(=O)O

> <MMDid>
21330

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2740    5.8058    0.0000 C   0  0
   13.0024    5.3851    0.0000 O   0  0
   12.2740    6.4794    0.0000 O   0  0
   11.5402    5.3851    0.0000 C   0  0
   10.8060    5.8058    0.0000 C   0  0
   10.0719    5.3851    0.0000 C   0  0
    9.3377    5.8058    0.0000 C   0  0
    8.6036    5.3851    0.0000 C   0  0
    7.8695    5.8058    0.0000 C   0  0
    7.1353    5.3851    0.0000 C   0  0
    6.4012    5.8058    0.0000 C   0  0
    5.6670    5.3851    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030618

> <Synonyms>
LMFA01030618

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030618

> <Canonical_Smiles>
OC(=O)CCCCCCCCC#C

> <MMDid>
21331

> <Molecular_Formula>
C11H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.13068

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    5.4220    0.0000 C   0  0
   16.7762    5.0000    0.0000 O   0  0
   16.0455    6.0976    0.0000 O   0  0
   15.3095    5.0000    0.0000 C   0  0
   14.5731    5.4219    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1003    5.4219    0.0000 C   0  0
   12.3639    5.0000    0.0000 C   0  0
   11.6275    5.4219    0.0000 C   0  0
   10.8911    5.0000    0.0000 C   0  0
   10.1547    5.4219    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
    8.6820    5.4219    0.0000 C   0  0
    7.9456    5.0000    0.0000 C   0  0
    7.2092    5.4219    0.0000 C   0  0
    6.4728    5.0000    0.0000 C   0  0
    5.7364    5.4219    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.5731    6.0225    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030674

> <Synonyms>
LMFA01030674

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030674

> <Canonical_Smiles>
CCCCCCCCCCCCCC(Br)CC(=O)O

> <MMDid>
21332

> <Molecular_Formula>
C16H31BrO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1507426

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    5.4146    0.0000 C   0  0
   18.7393    5.0000    0.0000 O   0  0
   18.0215    6.0783    0.0000 O   0  0
   17.2983    5.0000    0.0000 C   0  0
   16.5749    5.4145    0.0000 C   0  0
   15.8515    5.0000    0.0000 C   0  0
   15.1280    5.4145    0.0000 C   0  0
   14.4046    5.0000    0.0000 C   0  0
   13.6812    5.4145    0.0000 C   0  0
   12.9577    5.8289    0.0000 C   0  0
   12.2343    6.2434    0.0000 C   0  0
   11.5109    5.8289    0.0000 C   0  0
   10.7874    6.2434    0.0000 C   0  0
   10.0640    5.8289    0.0000 C   0  0
    9.3406    6.2434    0.0000 C   0  0
    8.6172    5.8289    0.0000 C   0  0
    7.8937    6.2434    0.0000 C   0  0
    7.1703    6.6579    0.0000 C   0  0
    6.4469    7.0723    0.0000 C   0  0
    5.7234    6.6579    0.0000 C   0  0
    5.0000    7.0725    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030675

> <Synonyms>
LMFA01030675

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030675

> <Canonical_Smiles>
OC(=O)CCCCCC#C\C=C\CCCCC#C\C=C\Br

> <MMDid>
21333

> <Molecular_Formula>
C18H23BrO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.0881426

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.1091    5.4177    0.0000 C   0  0
   18.8317    5.0003    0.0000 O   0  0
   18.1091    6.0859    0.0000 O   0  0
   17.3811    5.0003    0.0000 C   0  0
   16.6528    5.4176    0.0000 C   0  0
   15.9245    5.0003    0.0000 C   0  0
   15.1962    5.4176    0.0000 C   0  0
   14.4679    5.0003    0.0000 C   0  0
   13.7396    5.4176    0.0000 C   0  0
   13.0113    5.8348    0.0000 C   0  0
   12.2830    6.2521    0.0000 C   0  0
   11.5547    6.2521    0.0000 C   0  0
   10.8264    5.8348    0.0000 C   0  0
   10.0981    6.2521    0.0000 C   0  0
    9.3698    5.8348    0.0000 C   0  0
    8.6415    6.2521    0.0000 C   0  0
    7.9132    5.8348    0.0000 C   0  0
    7.1849    5.4176    0.0000 C   0  0
    6.4566    5.0003    0.0000 C   0  0
    5.7283    5.4176    0.0000 C   0  0
    5.0000    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030676

> <Synonyms>
LMFA01030676

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030676

> <Canonical_Smiles>
OC(=O)CCCCCC#C\C=C/CCCCC#C\C=C\Br

> <MMDid>
21334

> <Molecular_Formula>
C18H23BrO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.0881426

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    6.2418    0.0000 C   0  0
   20.8877    5.8278    0.0000 O   0  0
   20.1708    6.9046    0.0000 O   0  0
   19.4487    5.8278    0.0000 C   0  0
   18.7263    6.2417    0.0000 C   0  0
   18.0038    5.8278    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.0000    0.0000 C   0  0
   15.8365    5.4139    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    5.8278    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.8278    0.0000 C   0  0
    5.7224    6.2417    0.0000 C   0  0
    5.0000    5.8278    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030677

> <Synonyms>
LMFA01030677

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030677

> <Canonical_Smiles>
CCC#CCC#CCC#CCC#CCC#CCC#CCCC(=O)O

> <MMDid>
21335

> <Molecular_Formula>
C22H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.14633

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    6.2418    0.0000 C   0  0
   20.8877    5.8278    0.0000 O   0  0
   20.1708    6.9046    0.0000 O   0  0
   19.4487    5.8278    0.0000 C   0  0
   18.7263    6.2417    0.0000 C   0  0
   18.0038    5.8278    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.0000    0.0000 C   0  0
   15.8365    5.4139    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    5.8278    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.0000    0.0000 C   0  0
    5.7224    5.4139    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030678

> <Synonyms>
LMFA01030678

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030678

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCC#CCC#CCCC(=O)O

> <MMDid>
21336

> <Molecular_Formula>
C22H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.17763

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    5.4140    0.0000 C   0  0
   20.8877    5.0000    0.0000 O   0  0
   20.1708    6.0768    0.0000 O   0  0
   19.4487    5.0000    0.0000 C   0  0
   18.7263    5.4139    0.0000 C   0  0
   18.0038    5.0000    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.0000    0.0000 C   0  0
   15.8365    5.4139    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    5.8278    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.8278    0.0000 C   0  0
    5.7224    6.2417    0.0000 C   0  0
    5.0000    5.8278    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030679

> <Synonyms>
LMFA01030679

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030679

> <Canonical_Smiles>
CCC#CCC#CCC#CCC#CCC#CCCCCCC(=O)O

> <MMDid>
21337

> <Molecular_Formula>
C22H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.17763

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    6.2418    0.0000 C   0  0
   20.8877    5.8278    0.0000 O   0  0
   20.1708    6.9046    0.0000 O   0  0
   19.4487    5.8278    0.0000 C   0  0
   18.7263    6.2417    0.0000 C   0  0
   18.0038    5.8278    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.0000    0.0000 C   0  0
   15.8365    5.4139    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    5.8278    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    6.2417    0.0000 C   0  0
    7.8897    5.8278    0.0000 C   0  0
    7.1673    6.2417    0.0000 C   0  0
    6.4449    5.8278    0.0000 C   0  0
    5.7224    6.2417    0.0000 C   0  0
    5.0000    5.8278    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030680

> <Synonyms>
LMFA01030680

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030680

> <Canonical_Smiles>
CCCCCCCCC#CCC#CCC#CCC#CCCC(=O)O

> <MMDid>
21338

> <Molecular_Formula>
C22H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.20893

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    5.4140    0.0000 C   0  0
   20.8877    5.0000    0.0000 O   0  0
   20.1708    6.0768    0.0000 O   0  0
   19.4487    5.0000    0.0000 C   0  0
   18.7263    5.4139    0.0000 C   0  0
   18.0038    5.0000    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.8278    0.0000 C   0  0
   15.8365    6.2417    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    5.4139    0.0000 C   0  0
   13.6692    5.0000    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.8278    0.0000 C   0  0
   11.5019    6.2417    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    5.4139    0.0000 C   0  0
    9.3346    5.0000    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.0000    0.0000 C   0  0
    5.7224    5.4139    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030681

> <Synonyms>
LMFA01030681

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030681

> <Canonical_Smiles>
CCCCCCCC#CCC#CCC#CCC#CCCCC(=O)O

> <MMDid>
21339

> <Molecular_Formula>
C22H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.20893

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    5.4140    0.0000 C   0  0
   20.8877    5.0000    0.0000 O   0  0
   20.1708    6.0768    0.0000 O   0  0
   19.4487    5.0000    0.0000 C   0  0
   18.7263    5.4139    0.0000 C   0  0
   18.0038    5.0000    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.0000    0.0000 C   0  0
   15.8365    5.4139    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    5.8278    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.0000    0.0000 C   0  0
    5.7224    5.4139    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030682

> <Synonyms>
LMFA01030682

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030682

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCC#CCCCCCC(=O)O

> <MMDid>
21340

> <Molecular_Formula>
C22H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.20893

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    5.4140    0.0000 C   0  0
   20.8877    5.0000    0.0000 O   0  0
   20.1708    6.0768    0.0000 O   0  0
   19.4487    5.0000    0.0000 C   0  0
   18.7263    5.4139    0.0000 C   0  0
   18.0038    5.8278    0.0000 C   0  0
   17.2814    6.2417    0.0000 C   0  0
   16.5590    5.8278    0.0000 C   0  0
   15.8365    6.2417    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    6.6556    0.0000 C   0  0
   12.9468    7.0695    0.0000 C   0  0
   12.2244    6.6556    0.0000 C   0  0
   11.5019    7.0695    0.0000 C   0  0
   10.7795    6.6556    0.0000 C   0  0
   10.0570    7.0695    0.0000 C   0  0
    9.3346    7.4834    0.0000 C   0  0
    8.6122    7.8973    0.0000 C   0  0
    7.8897    7.4834    0.0000 C   0  0
    7.1673    7.8973    0.0000 C   0  0
    6.4449    7.4834    0.0000 C   0  0
    5.7224    7.8973    0.0000 C   0  0
    5.0000    7.4834    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030683

> <Synonyms>
LMFA01030683

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030683

> <Canonical_Smiles>
CCCCCCC#CCCCCC#CCCCCC#CCC(=O)O

> <MMDid>
21341

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    6.2418    0.0000 C   0  0
   20.8877    5.8278    0.0000 O   0  0
   20.1708    6.9046    0.0000 O   0  0
   19.4487    5.8278    0.0000 C   0  0
   18.7263    6.2417    0.0000 C   0  0
   18.0038    5.8278    0.0000 C   0  0
   17.2814    6.2417    0.0000 C   0  0
   16.5590    5.8278    0.0000 C   0  0
   15.8365    6.2417    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    5.4139    0.0000 C   0  0
   13.6692    5.0000    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.8278    0.0000 C   0  0
   11.5019    6.2417    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    5.4139    0.0000 C   0  0
    9.3346    5.0000    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.0000    0.0000 C   0  0
    5.7224    5.4139    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030684

> <Synonyms>
LMFA01030684

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030684

> <Canonical_Smiles>
CCCCCCCC#CCC#CCC#CCCCCCCC(=O)O

> <MMDid>
21342

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    6.2418    0.0000 C   0  0
   20.8877    5.8278    0.0000 O   0  0
   20.1708    6.9046    0.0000 O   0  0
   19.4487    5.8278    0.0000 C   0  0
   18.7263    6.2417    0.0000 C   0  0
   18.0038    5.8278    0.0000 C   0  0
   17.2814    6.2417    0.0000 C   0  0
   16.5590    5.8278    0.0000 C   0  0
   15.8365    6.2417    0.0000 C   0  0
   15.1141    5.8278    0.0000 C   0  0
   14.3917    6.2417    0.0000 C   0  0
   13.6692    5.8278    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    5.4139    0.0000 C   0  0
    7.8897    5.0000    0.0000 C   0  0
    7.1673    5.4139    0.0000 C   0  0
    6.4449    5.0000    0.0000 C   0  0
    5.7224    5.4139    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030685

> <Synonyms>
LMFA01030685

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030685

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCCCCCCCCC(=O)O

> <MMDid>
21343

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.1708    5.4140    0.0000 C   0  0
   20.8877    5.0000    0.0000 O   0  0
   20.1708    6.0768    0.0000 O   0  0
   19.4487    5.0000    0.0000 C   0  0
   18.7263    5.4139    0.0000 C   0  0
   18.0038    5.0000    0.0000 C   0  0
   17.2814    5.4139    0.0000 C   0  0
   16.5590    5.0000    0.0000 C   0  0
   15.8365    5.4139    0.0000 C   0  0
   15.1141    5.0000    0.0000 C   0  0
   14.3917    5.4139    0.0000 C   0  0
   13.6692    5.0000    0.0000 C   0  0
   12.9468    5.4139    0.0000 C   0  0
   12.2244    5.0000    0.0000 C   0  0
   11.5019    5.4139    0.0000 C   0  0
   10.7795    5.8278    0.0000 C   0  0
   10.0570    6.2417    0.0000 C   0  0
    9.3346    5.8278    0.0000 C   0  0
    8.6122    6.2417    0.0000 C   0  0
    7.8897    5.8278    0.0000 C   0  0
    7.1673    6.2417    0.0000 C   0  0
    6.4449    5.8278    0.0000 C   0  0
    5.7224    6.2417    0.0000 C   0  0
    5.0000    5.8278    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030686

> <Synonyms>
LMFA01030686

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030686

> <Canonical_Smiles>
CCCCCCCCC#CCCCCCCCCCCCC(=O)O

> <MMDid>
21344

> <Molecular_Formula>
C22H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    5.4144    0.0000 C   0  0
   19.4555    5.0000    0.0000 O   0  0
   18.7380    6.0778    0.0000 O   0  0
   18.0153    5.0000    0.0000 C   0  0
   17.2922    5.4143    0.0000 C   0  0
   16.5691    5.0000    0.0000 C   0  0
   15.8460    5.4143    0.0000 C   0  0
   15.1230    5.0000    0.0000 C   0  0
   14.3999    5.4143    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    6.2428    0.0000 C   0  0
   12.2307    5.8285    0.0000 C   0  0
   11.5076    6.2428    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    6.2428    0.0000 C   0  0
    9.3384    6.6570    0.0000 C   0  0
    8.6153    7.0713    0.0000 C   0  0
    7.8923    6.6570    0.0000 C   0  0
    7.1692    7.0713    0.0000 C   0  0
    6.4461    6.6570    0.0000 C   0  0
    5.7231    7.0713    0.0000 C   0  0
    5.0000    6.6570    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030687

> <Synonyms>
LMFA01030687

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030687

> <Canonical_Smiles>
CCCCCCC#CCCCCC#CCCCCCC(=O)O

> <MMDid>
21345

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    6.2429    0.0000 C   0  0
   19.4555    5.8285    0.0000 O   0  0
   18.7380    6.9063    0.0000 O   0  0
   18.0153    5.8285    0.0000 C   0  0
   17.2922    6.2428    0.0000 C   0  0
   16.5691    5.8285    0.0000 C   0  0
   15.8460    6.2428    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    6.2428    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.0000    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    6.2428    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    6.2428    0.0000 C   0  0
    7.8923    5.8285    0.0000 C   0  0
    7.1692    6.2428    0.0000 C   0  0
    6.4461    5.8285    0.0000 C   0  0
    5.7231    6.2428    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030688

> <Synonyms>
LMFA01030688

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030688

> <Canonical_Smiles>
CCCCCCCCC#CCC#CCCCCCCC(=O)O

> <MMDid>
21346

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    6.2429    0.0000 C   0  0
   19.4555    5.8285    0.0000 O   0  0
   18.7380    6.9063    0.0000 O   0  0
   18.0153    5.8285    0.0000 C   0  0
   17.2922    6.2428    0.0000 C   0  0
   16.5691    5.8285    0.0000 C   0  0
   15.8460    6.2428    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    6.2428    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    6.2428    0.0000 C   0  0
   12.2307    5.8285    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.0000    0.0000 C   0  0
   10.0615    5.4143    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    6.2428    0.0000 C   0  0
    7.8923    5.8285    0.0000 C   0  0
    7.1692    6.2428    0.0000 C   0  0
    6.4461    5.8285    0.0000 C   0  0
    5.7231    6.2428    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030689

> <Synonyms>
LMFA01030689

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030689

> <Canonical_Smiles>
CCCCCCC#CCC#CCCCCCCCCC(=O)O

> <MMDid>
21347

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    7.0714    0.0000 C   0  0
   19.4555    6.6570    0.0000 O   0  0
   18.7380    7.7348    0.0000 O   0  0
   18.0153    6.6570    0.0000 C   0  0
   17.2922    7.0713    0.0000 C   0  0
   16.5691    6.6570    0.0000 C   0  0
   15.8460    6.2428    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    6.2428    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.0000    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    6.2428    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    5.4143    0.0000 C   0  0
    7.8923    5.0000    0.0000 C   0  0
    7.1692    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7231    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030690

> <Synonyms>
LMFA01030690

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030690

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCCC#CCCC(=O)O

> <MMDid>
21348

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    5.4144    0.0000 C   0  0
   19.4555    5.0000    0.0000 O   0  0
   18.7380    6.0778    0.0000 O   0  0
   18.0153    5.0000    0.0000 C   0  0
   17.2922    5.4143    0.0000 C   0  0
   16.5691    5.0000    0.0000 C   0  0
   15.8460    5.4143    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    6.2428    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.0000    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    6.2428    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    5.4143    0.0000 C   0  0
    7.8923    5.0000    0.0000 C   0  0
    7.1692    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7231    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030691

> <Synonyms>
LMFA01030691

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030691

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O

> <MMDid>
21349

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    6.2429    0.0000 C   0  0
   19.4555    5.8285    0.0000 O   0  0
   18.7380    6.9063    0.0000 O   0  0
   18.0153    5.8285    0.0000 C   0  0
   17.2922    6.2428    0.0000 C   0  0
   16.5691    5.8285    0.0000 C   0  0
   15.8460    6.2428    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    6.2428    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.0000    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    6.2428    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    5.4143    0.0000 C   0  0
    7.8923    5.0000    0.0000 C   0  0
    7.1692    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7231    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030692

> <Synonyms>
LMFA01030692

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030692

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCCCCCCC(=O)O

> <MMDid>
21350

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0054    5.4224    0.0000 C   0  0
   19.7368    5.0000    0.0000 O   0  0
   19.0054    6.0988    0.0000 O   0  0
   18.2686    5.0000    0.0000 C   0  0
   17.5315    5.4223    0.0000 C   0  0
   16.7943    5.0000    0.0000 C   0  0
   16.0572    5.4223    0.0000 C   0  0
   15.3200    5.4223    0.0000 C   0  0
   14.5829    5.0000    0.0000 C   0  0
   13.8457    5.4223    0.0000 C   0  0
   13.1086    5.4223    0.0000 C   0  0
   12.3714    5.0000    0.0000 C   0  0
   11.6343    5.4223    0.0000 C   0  0
   10.8972    5.8446    0.0000 C   0  0
   10.1600    6.2670    0.0000 C   0  0
    9.4229    5.8446    0.0000 C   0  0
    8.6857    5.8446    0.0000 C   0  0
    7.9486    6.2670    0.0000 C   0  0
    7.2114    5.8446    0.0000 C   0  0
    6.4743    6.2670    0.0000 C   0  0
    5.7371    5.8446    0.0000 C   0  0
    5.0000    6.2670    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030693

> <Synonyms>
LMFA01030693

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030693

> <Canonical_Smiles>
CCCCC\C=C/CC#CC\C=C/C\C=C/CCCC(=O)O

> <MMDid>
21351

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0054    5.4224    0.0000 C   0  0
   19.7368    5.0000    0.0000 O   0  0
   19.0054    6.0988    0.0000 O   0  0
   18.2686    5.0000    0.0000 C   0  0
   17.5315    5.4223    0.0000 C   0  0
   16.7943    5.0000    0.0000 C   0  0
   16.0572    5.4223    0.0000 C   0  0
   15.3200    5.4223    0.0000 C   0  0
   14.5829    5.0000    0.0000 C   0  0
   13.8457    5.4223    0.0000 C   0  0
   13.1086    5.8446    0.0000 C   0  0
   12.3714    6.2670    0.0000 C   0  0
   11.6343    5.8446    0.0000 C   0  0
   10.8972    5.8446    0.0000 C   0  0
   10.1600    6.2670    0.0000 C   0  0
    9.4229    5.8446    0.0000 C   0  0
    8.6857    5.8446    0.0000 C   0  0
    7.9486    6.2670    0.0000 C   0  0
    7.2114    5.8446    0.0000 C   0  0
    6.4743    6.2670    0.0000 C   0  0
    5.7371    5.8446    0.0000 C   0  0
    5.0000    6.2670    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030694

> <Synonyms>
LMFA01030694

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030694

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC#CC\C=C/CCCC(=O)O

> <MMDid>
21352

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   19.0054    5.4224    0.0000 C   0  0
   19.7368    5.0000    0.0000 O   0  0
   19.0054    6.0988    0.0000 O   0  0
   18.2686    5.0000    0.0000 C   0  0
   17.5315    5.4223    0.0000 C   0  0
   16.7943    5.0000    0.0000 C   0  0
   16.0572    5.4223    0.0000 C   0  0
   15.3200    5.8446    0.0000 C   0  0
   14.5829    6.2670    0.0000 C   0  0
   13.8457    5.8446    0.0000 C   0  0
   13.1086    5.8446    0.0000 C   0  0
   12.3714    6.2670    0.0000 C   0  0
   11.6343    5.8446    0.0000 C   0  0
   10.8972    5.8446    0.0000 C   0  0
   10.1600    6.2670    0.0000 C   0  0
    9.4229    5.8446    0.0000 C   0  0
    8.6857    5.8446    0.0000 C   0  0
    7.9486    6.2670    0.0000 C   0  0
    7.2114    5.8446    0.0000 C   0  0
    6.4743    6.2670    0.0000 C   0  0
    5.7371    5.8446    0.0000 C   0  0
    5.0000    6.2670    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030695

> <Synonyms>
LMFA01030695

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030695

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC#CCCCC(=O)O

> <MMDid>
21353

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    5.4144    0.0000 C   0  0
   19.4555    5.0000    0.0000 O   0  0
   18.7380    6.0778    0.0000 O   0  0
   18.0153    5.0000    0.0000 C   0  0
   17.2922    5.4143    0.0000 C   0  0
   16.5691    5.0000    0.0000 C   0  0
   15.8460    5.4143    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    6.2428    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.0000    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    6.2428    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    6.2428    0.0000 C   0  0
    7.8923    5.8285    0.0000 C   0  0
    7.1692    6.2428    0.0000 C   0  0
    6.4461    5.8285    0.0000 C   0  0
    5.7231    6.2428    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030696

> <Synonyms>
LMFA01030696

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030696

> <Canonical_Smiles>
CCCCCCCCC#CCC#CCC#CCCCC(=O)O

> <MMDid>
21354

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    6.2429    0.0000 C   0  0
   19.4555    5.8285    0.0000 O   0  0
   18.7380    6.9063    0.0000 O   0  0
   18.0153    5.8285    0.0000 C   0  0
   17.2922    6.2428    0.0000 C   0  0
   16.5691    5.8285    0.0000 C   0  0
   15.8460    6.2428    0.0000 C   0  0
   15.1230    5.8285    0.0000 C   0  0
   14.3999    5.4143    0.0000 C   0  0
   13.6768    5.0000    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.8285    0.0000 C   0  0
   11.5076    6.2428    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    5.4143    0.0000 C   0  0
    9.3384    5.0000    0.0000 C   0  0
    8.6153    5.4143    0.0000 C   0  0
    7.8923    5.0000    0.0000 C   0  0
    7.1692    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7231    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030697

> <Synonyms>
LMFA01030697

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030697

> <Canonical_Smiles>
CCCCCCCC#CCC#CCC#CCCCCC(=O)O

> <MMDid>
21355

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    5.4144    0.0000 C   0  0
   19.4555    5.0000    0.0000 O   0  0
   18.7380    6.0778    0.0000 O   0  0
   18.0153    5.0000    0.0000 C   0  0
   17.2922    5.4143    0.0000 C   0  0
   16.5691    5.0000    0.0000 C   0  0
   15.8460    5.4143    0.0000 C   0  0
   15.1230    5.0000    0.0000 C   0  0
   14.3999    5.4143    0.0000 C   0  0
   13.6768    5.8285    0.0000 C   0  0
   12.9538    6.2428    0.0000 C   0  0
   12.2307    5.8285    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.0000    0.0000 C   0  0
   10.0615    5.4143    0.0000 C   0  0
    9.3384    5.8285    0.0000 C   0  0
    8.6153    6.2428    0.0000 C   0  0
    7.8923    5.8285    0.0000 C   0  0
    7.1692    6.2428    0.0000 C   0  0
    6.4461    5.8285    0.0000 C   0  0
    5.7231    6.2428    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030698

> <Synonyms>
LMFA01030698

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030698

> <Canonical_Smiles>
CCCCCCC#CCC#CCC#CCCCCCC(=O)O

> <MMDid>
21356

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    5.4144    0.0000 C   0  0
   19.4555    5.0000    0.0000 O   0  0
   18.7380    6.0778    0.0000 O   0  0
   18.0153    5.0000    0.0000 C   0  0
   17.2922    5.4143    0.0000 C   0  0
   16.5691    5.0000    0.0000 C   0  0
   15.8460    5.4143    0.0000 C   0  0
   15.1230    5.0000    0.0000 C   0  0
   14.3999    5.4143    0.0000 C   0  0
   13.6768    5.0000    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.8285    0.0000 C   0  0
   11.5076    6.2428    0.0000 C   0  0
   10.7846    5.8285    0.0000 C   0  0
   10.0615    5.4143    0.0000 C   0  0
    9.3384    5.0000    0.0000 C   0  0
    8.6153    5.4143    0.0000 C   0  0
    7.8923    5.8285    0.0000 C   0  0
    7.1692    6.2428    0.0000 C   0  0
    6.4461    5.8285    0.0000 C   0  0
    5.7231    6.2428    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030699

> <Synonyms>
LMFA01030699

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030699

> <Canonical_Smiles>
CCCCC#CCC#CCC#CCCCCCCCC(=O)O

> <MMDid>
21357

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.7380    5.4144    0.0000 C   0  0
   19.4555    5.0000    0.0000 O   0  0
   18.7380    6.0778    0.0000 O   0  0
   18.0153    5.0000    0.0000 C   0  0
   17.2922    5.4143    0.0000 C   0  0
   16.5691    5.0000    0.0000 C   0  0
   15.8460    5.4143    0.0000 C   0  0
   15.1230    5.0000    0.0000 C   0  0
   14.3999    5.4143    0.0000 C   0  0
   13.6768    5.0000    0.0000 C   0  0
   12.9538    5.4143    0.0000 C   0  0
   12.2307    5.0000    0.0000 C   0  0
   11.5076    5.4143    0.0000 C   0  0
   10.7846    5.0000    0.0000 C   0  0
   10.0615    5.4143    0.0000 C   0  0
    9.3384    5.0000    0.0000 C   0  0
    8.6153    5.4143    0.0000 C   0  0
    7.8923    5.0000    0.0000 C   0  0
    7.1692    5.4143    0.0000 C   0  0
    6.4461    5.0000    0.0000 C   0  0
    5.7231    5.4143    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030700

> <Synonyms>
LMFA01030700

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030700

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
21358

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.7522    7.0662    0.0000 C   0  0
   24.4678    6.6529    0.0000 O   0  0
   23.7522    7.7279    0.0000 O   0  0
   23.0312    6.6529    0.0000 C   0  0
   22.3100    7.0661    0.0000 C   0  0
   21.5887    6.6529    0.0000 C   0  0
   20.8675    7.0661    0.0000 C   0  0
   20.1462    6.6529    0.0000 C   0  0
   19.4250    7.0661    0.0000 C   0  0
   18.7037    6.6529    0.0000 C   0  0
   17.9825    7.0661    0.0000 C   0  0
   17.2612    6.6529    0.0000 C   0  0
   16.5400    7.0661    0.0000 C   0  0
   15.8187    6.6529    0.0000 C   0  0
   15.0975    6.2396    0.0000 C   0  0
   14.3762    5.8264    0.0000 C   0  0
   13.6550    5.4132    0.0000 C   0  0
   12.9337    5.0000    0.0000 C   0  0
   12.2125    5.4132    0.0000 C   0  0
   11.4912    5.0000    0.0000 C   0  0
   10.7700    5.4132    0.0000 C   0  0
   10.0487    5.0000    0.0000 C   0  0
    9.3275    5.4132    0.0000 C   0  0
    8.6062    5.0000    0.0000 C   0  0
    7.8850    5.4132    0.0000 C   0  0
    7.1637    5.0000    0.0000 C   0  0
    6.4425    5.4132    0.0000 C   0  0
    5.7213    5.0000    0.0000 C   0  0
    5.0000    5.4132    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030701

> <Synonyms>
LMFA01030701

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030701

> <Canonical_Smiles>
CCCCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O

> <MMDid>
21359

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    5.4153    0.0000 C   0  0
   16.5907    5.0000    0.0000 O   0  0
   15.8716    6.0803    0.0000 O   0  0
   15.1471    5.0000    0.0000 C   0  0
   14.4223    5.4152    0.0000 C   0  0
   13.6975    5.0000    0.0000 C   0  0
   12.9727    5.4152    0.0000 C   0  0
   12.2479    5.0000    0.0000 C   0  0
   11.5231    5.4152    0.0000 C   0  0
   10.7983    5.0000    0.0000 C   0  0
   10.0735    5.4152    0.0000 C   0  0
    9.3488    5.0000    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030702

> <Synonyms>
LMFA01030702

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030702

> <Canonical_Smiles>
CC\C=C\CCCC\C=C\C\C=C\CCC(=O)O

> <MMDid>
21360

> <Molecular_Formula>
C16H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.19328

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    6.2458    0.0000 C   0  0
   16.5907    5.8305    0.0000 O   0  0
   15.8716    6.9108    0.0000 O   0  0
   15.1471    5.8305    0.0000 C   0  0
   14.4223    6.2457    0.0000 C   0  0
   13.6975    5.8305    0.0000 C   0  0
   12.9727    6.2457    0.0000 C   0  0
   12.2479    5.8305    0.0000 C   0  0
   11.5231    6.2457    0.0000 C   0  0
   10.7983    5.8305    0.0000 C   0  0
   10.0735    6.2457    0.0000 C   0  0
    9.3488    5.8305    0.0000 C   0  0
    8.6240    5.4152    0.0000 C   0  0
    7.8992    5.0000    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030703

> <Synonyms>
LMFA01030703

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030703

> <Canonical_Smiles>
C\C=C\C=C\C#C\C=C\C=C\CCCCC(=O)O

> <MMDid>
21361

> <Molecular_Formula>
C16H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.14633

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8716    7.0763    0.0000 C   0  0
   16.5907    6.6610    0.0000 O   0  0
   15.8716    7.7413    0.0000 O   0  0
   15.1471    6.6610    0.0000 C   0  0
   14.4223    7.0762    0.0000 C   0  0
   13.6975    6.6610    0.0000 C   0  0
   12.9727    7.0762    0.0000 C   0  0
   12.2479    6.6610    0.0000 C   0  0
   11.5231    7.0762    0.0000 C   0  0
   10.7983    6.6610    0.0000 C   0  0
   10.0735    7.0762    0.0000 C   0  0
    9.3488    6.6610    0.0000 C   0  0
    8.6240    6.2457    0.0000 C   0  0
    7.8992    5.8305    0.0000 C   0  0
    7.1744    5.4152    0.0000 C   0  0
    6.4496    5.0000    0.0000 C   0  0
    5.7248    5.4152    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030704

> <Synonyms>
LMFA01030704

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030704

> <Canonical_Smiles>
C\C=C\C#CC#C\C=C\C=C\CCCCC(=O)O

> <MMDid>
21362

> <Molecular_Formula>
C16H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.13068

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9579    7.0928    0.0000 C   0  0
   16.6828    6.6742    0.0000 O   0  0
   15.9579    7.7631    0.0000 O   0  0
   15.2277    6.6742    0.0000 C   0  0
   14.4971    7.0927    0.0000 C   0  0
   13.7666    6.6742    0.0000 C   0  0
   13.0360    7.0927    0.0000 C   0  0
   12.3055    6.6742    0.0000 C   0  0
   11.5749    7.0927    0.0000 C   0  0
   10.8444    6.6742    0.0000 C   0  0
   10.1138    7.0927    0.0000 C   0  0
    9.3833    6.6742    0.0000 C   0  0
    8.6527    6.2556    0.0000 C   0  0
    7.9222    5.8371    0.0000 C   0  0
    7.1916    5.4185    0.0000 C   0  0
    6.4611    5.0000    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4185    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030705

> <Synonyms>
LMFA01030705

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030705

> <Canonical_Smiles>
C\C=C/C#CC#C\C=C\C=C\CCCCC(=O)O

> <MMDid>
21363

> <Molecular_Formula>
C16H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.13068

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.9579    6.2557    0.0000 C   0  0
   16.6828    5.8371    0.0000 O   0  0
   15.9579    6.9260    0.0000 O   0  0
   15.2277    5.8371    0.0000 C   0  0
   14.4971    6.2556    0.0000 C   0  0
   13.7666    5.8371    0.0000 C   0  0
   13.0360    6.2556    0.0000 C   0  0
   12.3055    5.8371    0.0000 C   0  0
   11.5749    6.2556    0.0000 C   0  0
   10.8444    5.8371    0.0000 C   0  0
   10.1138    6.2556    0.0000 C   0  0
    9.3833    5.8371    0.0000 C   0  0
    8.6527    5.4185    0.0000 C   0  0
    7.9222    5.0000    0.0000 C   0  0
    7.1916    5.4185    0.0000 C   0  0
    6.4611    5.0000    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4185    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030706

> <Synonyms>
LMFA01030706

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030706

> <Canonical_Smiles>
C\C=C/C=C/C#C\C=C\C=C\CCCCC(=O)O

> <MMDid>
21364

> <Molecular_Formula>
C16H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.14633

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2855    6.2523    0.0000 C   0  0
   13.0084    5.8348    0.0000 O   0  0
   12.2855    6.9208    0.0000 O   0  0
   11.5572    5.8348    0.0000 C   0  0
   10.8286    6.2522    0.0000 C   0  0
   10.1001    5.8348    0.0000 C   0  0
    9.3715    5.4174    0.0000 C   0  0
    8.6429    5.0000    0.0000 C   0  0
    7.9143    5.4174    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030707

> <Synonyms>
LMFA01030707

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030707

> <Canonical_Smiles>
OC\C=C\CCC#C\C=C\C(=O)O

> <MMDid>
21365

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3682    6.2669    0.0000 C   0  0
   13.0993    5.8446    0.0000 O   0  0
   12.3682    6.9429    0.0000 O   0  0
   11.6316    5.8446    0.0000 C   0  0
   10.8948    6.2668    0.0000 C   0  0
   10.1579    5.8446    0.0000 C   0  0
    9.4211    5.4225    0.0000 C   0  0
    8.6842    5.0003    0.0000 C   0  0
    7.9474    5.4225    0.0000 C   0  0
    7.2105    5.0003    0.0000 C   0  0
    6.4737    5.0003    0.0000 C   0  0
    5.7368    5.4225    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030708

> <Synonyms>
LMFA01030708

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030708

> <Canonical_Smiles>
OC\C=C/CCC#C\C=C\C(=O)O

> <MMDid>
21366

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.4528    5.4271    0.0000 C   0  0
   13.1923    5.0000    0.0000 O   0  0
   12.4528    6.1109    0.0000 O   0  0
   11.7078    5.0000    0.0000 C   0  0
   10.9625    5.0000    0.0000 C   0  0
   10.2172    5.4270    0.0000 C   0  0
    9.4719    5.8540    0.0000 C   0  0
    8.7265    6.2810    0.0000 C   0  0
    7.9812    5.8540    0.0000 C   0  0
    7.2359    6.2810    0.0000 C   0  0
    6.4906    6.2810    0.0000 C   0  0
    5.7453    5.8540    0.0000 C   0  0
    5.0000    6.2812    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030709

> <Synonyms>
LMFA01030709

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030709

> <Canonical_Smiles>
OC\C=C/CCC#C\C=C/C(=O)O

> <MMDid>
21367

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7236    7.7497    0.0000 C   0  0
   12.4649    7.3215    0.0000 O   0  0
   11.7236    8.4351    0.0000 O   0  0
   10.9768    7.3215    0.0000 C   0  0
   10.2297    7.7496    0.0000 C   0  0
    9.4826    7.3215    0.0000 C   0  0
    8.7355    6.8935    0.0000 C   0  0
    7.9884    6.4655    0.0000 C   0  0
    7.2413    6.0374    0.0000 C   0  0
    6.4942    5.6094    0.0000 C   0  0  2  0  0  0
    5.7471    6.0374    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
    6.4942    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030710

> <Synonyms>
LMFA01030710

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030710

> <Canonical_Smiles>
CC[C@H](O)C#CC#C\C=C\C(=O)O

> <MMDid>
21368

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.8020    5.4331    0.0000 C   0  0
   12.5519    5.0000    0.0000 O   0  0
   11.8020    6.1266    0.0000 O   0  0
   11.0465    5.0000    0.0000 C   0  0
   10.2907    5.0000    0.0000 C   0  0
    9.5349    5.4330    0.0000 C   0  0
    8.7791    5.8660    0.0000 C   0  0
    8.0232    6.2991    0.0000 C   0  0
    7.2674    6.7321    0.0000 C   0  0
    6.5116    7.1651    0.0000 C   0  0  2  0  0  0
    5.7558    6.7321    0.0000 C   0  0
    5.0000    7.1651    0.0000 C   0  0
    6.5116    7.7815    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030711

> <Synonyms>
LMFA01030711

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030711

> <Canonical_Smiles>
CC[C@H](O)C#CC#C\C=C/C(=O)O

> <MMDid>
21369

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2855    7.0872    0.0000 C   0  0
   13.0084    6.6697    0.0000 O   0  0
   12.2855    7.7557    0.0000 O   0  0
   11.5572    6.6697    0.0000 C   0  0
   10.8286    7.0871    0.0000 C   0  0
   10.1001    6.6697    0.0000 C   0  0
    9.3715    6.2522    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9143    5.4174    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030712

> <Synonyms>
LMFA01030712

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030712

> <Canonical_Smiles>
OC\C=C\C#CC#CCCC(=O)O

> <MMDid>
21370

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3682    7.1112    0.0000 C   0  0
   13.0993    6.6889    0.0000 O   0  0
   12.3682    7.7872    0.0000 O   0  0
   11.6316    6.6889    0.0000 C   0  0
   10.8948    7.1111    0.0000 C   0  0
   10.1579    6.6889    0.0000 C   0  0
    9.4211    6.2668    0.0000 C   0  0
    8.6842    5.8446    0.0000 C   0  0
    7.9474    5.4225    0.0000 C   0  0
    7.2105    5.0003    0.0000 C   0  0
    6.4737    5.0003    0.0000 C   0  0
    5.7368    5.4225    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030713

> <Synonyms>
LMFA01030713

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030713

> <Canonical_Smiles>
OC\C=C/C#CC#CCCC(=O)O

> <MMDid>
21371

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2855    7.9220    0.0000 C   0  0
   13.0084    7.5045    0.0000 O   0  0
   12.2855    8.5905    0.0000 O   0  0
   11.5572    7.5045    0.0000 C   0  0
   10.8286    7.0871    0.0000 C   0  0
   10.1001    6.6697    0.0000 C   0  0
    9.3715    6.2522    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9143    5.4174    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030714

> <Synonyms>
LMFA01030714

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030714

> <Canonical_Smiles>
OCCCC#CC#CC#CC(=O)O

> <MMDid>
21372

> <Molecular_Formula>
C10H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.047345

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2698    5.4304    0.0000 C   0  0
   20.0150    5.0000    0.0000 O   0  0
   19.2698    6.1195    0.0000 O   0  0
   18.5190    5.0000    0.0000 C   0  0
   17.7680    5.0000    0.0000 C   0  0
   17.0169    5.4303    0.0000 C   0  0
   16.2659    5.0000    0.0000 C   0  0
   15.5148    5.4303    0.0000 C   0  0
   14.7637    5.0000    0.0000 C   0  0
   14.0127    5.0000    0.0000 C   0  0
   13.2616    5.4303    0.0000 C   0  0
   12.5106    5.0000    0.0000 C   0  0
   11.7595    5.4303    0.0000 C   0  0
   11.0085    5.4303    0.0000 C   0  0
   10.2574    5.0000    0.0000 C   0  0
    9.5063    5.4303    0.0000 C   0  0
    8.7553    5.4303    0.0000 C   0  0
    8.0042    5.0000    0.0000 C   0  0
    7.2532    5.4303    0.0000 C   0  0
    6.5021    5.0000    0.0000 C   0  0
    5.7511    5.4303    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.2616    6.0428    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030717

> <Synonyms>
LMFA01030717

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030717

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/C\C=C/C(=O)O

> <MMDid>
21373

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    6.0364    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   10.9707    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030718

> <Synonyms>
LMFA01030718

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030718

> <Canonical_Smiles>
CCCCC\C=C/CC(=O)\C=C/C=C\C\C=C\CCCC(=O)O

> <MMDid>
21374

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2698    5.4304    0.0000 C   0  0
   20.0150    5.0000    0.0000 O   0  0
   19.2698    6.1195    0.0000 O   0  0
   18.5190    5.0000    0.0000 C   0  0
   17.7680    5.4303    0.0000 C   0  0
   17.0169    5.0000    0.0000 C   0  0
   16.2659    5.4303    0.0000 C   0  0
   15.5148    5.4303    0.0000 C   0  0
   14.7637    5.0000    0.0000 C   0  0
   14.0127    5.4303    0.0000 C   0  0
   13.2616    5.4303    0.0000 C   0  0
   12.5106    5.0000    0.0000 C   0  0
   11.7595    5.0000    0.0000 C   0  0
   11.0085    5.4303    0.0000 C   0  0
   10.2574    5.0000    0.0000 C   0  0
    9.5063    5.4303    0.0000 C   0  0
    8.7553    5.4303    0.0000 C   0  0
    8.0042    5.0000    0.0000 C   0  0
    7.2532    5.4303    0.0000 C   0  0
    6.5021    5.0000    0.0000 C   0  0
    5.7511    5.4303    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.0085    6.0428    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030719

> <Synonyms>
LMFA01030719

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030719

> <Canonical_Smiles>
CCCCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCC(=O)O

> <MMDid>
21375

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.8142    5.4245    0.0000 C   0  0
   20.5492    5.0000    0.0000 O   0  0
   19.8142    6.1041    0.0000 O   0  0
   19.0738    5.0000    0.0000 C   0  0
   18.3331    5.4244    0.0000 C   0  0
   17.5923    5.0000    0.0000 C   0  0
   16.8516    5.4244    0.0000 C   0  0
   16.1109    5.4244    0.0000 C   0  0
   15.3702    5.0000    0.0000 C   0  0
   14.6294    5.0000    0.0000 C   0  0
   13.8887    5.4244    0.0000 C   0  0
   13.1480    5.0000    0.0000 C   0  0
   12.4073    5.4244    0.0000 C   0  0
   11.6665    5.4244    0.0000 C   0  0
   10.9258    5.0000    0.0000 C   0  0
   10.1851    5.4244    0.0000 C   0  0
    9.4444    5.4244    0.0000 C   0  0
    8.7036    5.0000    0.0000 C   0  0
    7.9629    5.4244    0.0000 C   0  0
    7.2222    5.0000    0.0000 C   0  0
    6.4815    5.4244    0.0000 C   0  0
    5.7407    5.0000    0.0000 C   0  0
    5.0000    5.4246    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030720

> <Synonyms>
LMFA01030720

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030720

> <Canonical_Smiles>
OCCCCC\C=C/C\C=C/CC\C=C/C=C\CCCC(=O)O

> <MMDid>
21376

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5675    5.4182    0.0000 C   0  0
   12.2916    5.0000    0.0000 O   0  0
   11.5675    6.0877    0.0000 O   0  0
   10.8381    5.0000    0.0000 C   0  0
   10.1083    5.4181    0.0000 C   0  0
    9.3785    5.8362    0.0000 C   0  0
    8.6488    6.2543    0.0000 C   0  0
    7.9190    6.6724    0.0000 C   0  0
    7.1893    7.0905    0.0000 C   0  0
    6.4595    6.6724    0.0000 C   0  0
    5.7298    7.0905    0.0000 C   0  0
    5.0000    6.6721    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030721

> <Synonyms>
LMFA01030721

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030721

> <Canonical_Smiles>
OC\C=C\C#CC#CCC(=O)O

> <MMDid>
21377

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6491    5.4234    0.0000 C   0  0
   12.3822    5.0000    0.0000 O   0  0
   11.6491    6.1013    0.0000 O   0  0
   10.9106    5.0000    0.0000 C   0  0
   10.1717    5.4233    0.0000 C   0  0
    9.4329    5.8466    0.0000 C   0  0
    8.6941    6.2698    0.0000 C   0  0
    7.9553    6.6931    0.0000 C   0  0
    7.2165    7.1164    0.0000 C   0  0
    6.4776    7.1164    0.0000 C   0  0
    5.7388    6.6931    0.0000 C   0  0
    5.0000    7.1166    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030722

> <Synonyms>
LMFA01030722

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030722

> <Canonical_Smiles>
OC\C=C/C#CC#CCC(=O)O

> <MMDid>
21378

> <Molecular_Formula>
C9H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.047345

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    6.4403    0.0000 C   0  0
    8.6714    6.8610    0.0000 C   0  0
    7.9371    7.2817    0.0000 C   0  0
    7.2028    7.7023    0.0000 C   0  0
    6.4686    8.1230    0.0000 C   0  0
    5.7343    8.5437    0.0000 C   0  0
    5.0000    8.9644    0.0000 C   0  0
   13.8113    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  3  0
  8 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030723

> <Synonyms>
LMFA01030723

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030723

> <Canonical_Smiles>
OC(CCCCC(=O)O)\C=C\C=C\C#CC#CC#CC#C

> <MMDid>
21379

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5677    8.3885    0.0000 C   0  0
   18.3013    7.9649    0.0000 O   0  0
   17.5677    9.0668    0.0000 O   0  0
   16.8287    7.9649    0.0000 C   0  0
   16.0894    8.3884    0.0000 C   0  0
   15.3501    7.9649    0.0000 C   0  0
   14.6108    8.3884    0.0000 C   0  0
   13.8715    7.9649    0.0000 C   0  0
   13.1322    8.3884    0.0000 C   0  0
   12.3929    7.9649    0.0000 C   0  0
   11.6537    8.3884    0.0000 C   0  0
   10.9144    8.3884    0.0000 C   0  0
   10.1751    7.9649    0.0000 C   0  0
    9.4358    7.5413    0.0000 C   0  0
    8.6965    7.1178    0.0000 C   0  0
    7.9572    6.6942    0.0000 C   0  0
    7.2179    6.2707    0.0000 C   0  0
    6.4786    5.8471    0.0000 C   0  0
    5.7393    5.4236    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.8715    7.3618    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  3  0
  8 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030724

> <Synonyms>
LMFA01030724

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030724

> <Canonical_Smiles>
OC(CCCCC(=O)O)\C=C\C=C/C#CC#CC#CC#C

> <MMDid>
21380

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5677    8.3885    0.0000 C   0  0
   18.3013    7.9649    0.0000 O   0  0
   17.5677    9.0668    0.0000 O   0  0
   16.8287    7.9649    0.0000 C   0  0
   16.0894    8.3884    0.0000 C   0  0
   15.3501    7.9649    0.0000 C   0  0
   14.6108    8.3884    0.0000 C   0  0
   13.8715    7.9649    0.0000 C   0  0
   13.1322    8.3884    0.0000 C   0  0
   12.3929    8.3884    0.0000 C   0  0
   11.6537    7.9649    0.0000 C   0  0
   10.9144    8.3884    0.0000 C   0  0
   10.1751    7.9649    0.0000 C   0  0
    9.4358    7.5413    0.0000 C   0  0
    8.6965    7.1178    0.0000 C   0  0
    7.9572    6.6942    0.0000 C   0  0
    7.2179    6.2707    0.0000 C   0  0
    6.4786    5.8471    0.0000 C   0  0
    5.7393    5.4236    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.8715    7.3618    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  3  0
  8 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030725

> <Synonyms>
LMFA01030725

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030725

> <Canonical_Smiles>
OC(CCCCC(=O)O)\C=C/C=C/C#CC#CC#CC#C

> <MMDid>
21381

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   24.2911    5.4094    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.2911    6.0650    0.0000 O   0  0
   23.5769    5.0000    0.0000 C   0  0
   22.8624    5.4093    0.0000 C   0  0
   22.1479    5.0000    0.0000 C   0  0
   21.4334    5.4093    0.0000 C   0  0
   20.7189    5.0000    0.0000 C   0  0
   20.0044    5.4093    0.0000 C   0  0
   19.2899    5.0000    0.0000 C   0  0
   18.5754    5.4093    0.0000 C   0  0
   17.8609    5.0000    0.0000 C   0  0
   17.1464    5.4093    0.0000 C   0  0
   16.4319    5.0000    0.0000 C   0  0
   15.7174    5.4093    0.0000 C   0  0
   15.0029    5.0000    0.0000 C   0  0
   14.2884    5.4093    0.0000 C   0  0
   13.5739    5.0000    0.0000 C   0  0
   12.8594    5.4093    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   11.4305    5.4093    0.0000 C   0  0
   10.7160    5.0000    0.0000 C   0  0
   10.0015    5.4093    0.0000 C   0  0
    9.2870    5.0000    0.0000 C   0  0
    8.5725    5.4093    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    7.1435    5.4093    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4093    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030733

> <Synonyms>
LMFA01030733

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030733

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
21382

> <Molecular_Formula>
C28H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.41238

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4807    6.2620    0.0000 C   0  0
   18.2092    5.8412    0.0000 O   0  0
   17.4807    6.9356    0.0000 O   0  0
   16.7469    5.8412    0.0000 C   0  0
   16.0127    6.2619    0.0000 C   0  0
   15.2785    5.8412    0.0000 C   0  0
   14.5443    6.2619    0.0000 C   0  0
   13.8101    5.8412    0.0000 C   0  0
   13.0760    5.4206    0.0000 C   0  0
   12.3418    5.0000    0.0000 C   0  0
   11.6076    5.4206    0.0000 C   0  0
   10.8734    5.4206    0.0000 C   0  0
   10.1393    5.0000    0.0000 C   0  0
    9.4051    5.4206    0.0000 C   0  0
    8.6709    5.4206    0.0000 C   0  0
    7.9367    5.0000    0.0000 C   0  0
    7.2025    5.4206    0.0000 C   0  0
    6.4684    5.0000    0.0000 C   0  0
    5.7342    5.4206    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030734

> <Synonyms>
LMFA01030734

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030734

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC#CCCCCC(=O)O

> <MMDid>
21383

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4807    6.2620    0.0000 C   0  0
   18.2092    5.8412    0.0000 O   0  0
   17.4807    6.9356    0.0000 O   0  0
   16.7469    5.8412    0.0000 C   0  0
   16.0127    6.2619    0.0000 C   0  0
   15.2785    5.8412    0.0000 C   0  0
   14.5443    6.2619    0.0000 C   0  0
   13.8101    5.8412    0.0000 C   0  0
   13.0760    5.4206    0.0000 C   0  0
   12.3418    5.0000    0.0000 C   0  0
   11.6076    5.4206    0.0000 C   0  0
   10.8734    5.4206    0.0000 C   0  0
   10.1393    5.0000    0.0000 C   0  0
    9.4051    5.4206    0.0000 C   0  0
    8.6709    5.0000    0.0000 C   0  0
    7.9367    5.4206    0.0000 C   0  0
    7.2025    5.4206    0.0000 C   0  0
    6.4684    5.0000    0.0000 C   0  0
    5.7342    5.4206    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030735

> <Synonyms>
LMFA01030735

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030735

> <Canonical_Smiles>
CCC\C=C/CCC\C=C/CC#CCCCCC(=O)O

> <MMDid>
21384

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    5.4147    0.0000 C   0  0
   10.7907    5.0000    0.0000 C   0  0
   10.0669    5.4147    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030736

> <Synonyms>
LMFA01030736

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030736

> <Canonical_Smiles>
CCCC#CCC#CCC#CCC#CCCCC(=O)O

> <MMDid>
21385

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    5.4148    0.0000 C   0  0
   18.0232    5.0000    0.0000 O   0  0
   17.3050    6.0789    0.0000 O   0  0
   16.5814    5.0000    0.0000 C   0  0
   15.8576    5.4147    0.0000 C   0  0
   15.1338    5.0000    0.0000 C   0  0
   14.4099    5.4147    0.0000 C   0  0
   13.6861    5.0000    0.0000 C   0  0
   12.9622    5.4147    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    7.0735    0.0000 C   0  0
    7.8954    6.6588    0.0000 C   0  0
    7.1715    7.0735    0.0000 C   0  0
    6.4477    6.6588    0.0000 C   0  0
    5.7238    7.0735    0.0000 C   0  0
    5.0000    6.6588    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030737

> <Synonyms>
LMFA01030737

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030737

> <Canonical_Smiles>
CCCCCCCCC#CC#C\C=C\CCCC(=O)O

> <MMDid>
21386

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3922    7.0883    0.0000 C   0  0
   18.1155    6.6706    0.0000 O   0  0
   17.3922    7.7571    0.0000 O   0  0
   16.6636    6.6706    0.0000 C   0  0
   15.9346    7.0882    0.0000 C   0  0
   15.2056    6.6706    0.0000 C   0  0
   14.4766    7.0882    0.0000 C   0  0
   13.7477    7.0882    0.0000 C   0  0
   13.0187    6.6706    0.0000 C   0  0
   12.2897    6.2529    0.0000 C   0  0
   11.5608    5.8353    0.0000 C   0  0
   10.8318    5.4176    0.0000 C   0  0
   10.1028    5.0000    0.0000 C   0  0
    9.3738    5.4176    0.0000 C   0  0
    8.6449    5.0000    0.0000 C   0  0
    7.9159    5.4176    0.0000 C   0  0
    7.1869    5.0000    0.0000 C   0  0
    6.4579    5.4176    0.0000 C   0  0
    5.7290    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030738

> <Synonyms>
LMFA01030738

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030738

> <Canonical_Smiles>
CCCCCCCCC#CC#C\C=C/CCCC(=O)O

> <MMDid>
21387

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3922    5.4177    0.0000 C   0  0
   18.1155    5.0000    0.0000 O   0  0
   17.3922    6.0866    0.0000 O   0  0
   16.6636    5.0000    0.0000 C   0  0
   15.9346    5.4176    0.0000 C   0  0
   15.2056    5.0000    0.0000 C   0  0
   14.4766    5.4176    0.0000 C   0  0
   13.7477    5.0000    0.0000 C   0  0
   13.0187    5.4176    0.0000 C   0  0
   12.2897    5.0000    0.0000 C   0  0
   11.5608    5.4176    0.0000 C   0  0
   10.8318    5.4176    0.0000 C   0  0
   10.1028    5.0000    0.0000 C   0  0
    9.3738    5.4176    0.0000 C   0  0
    8.6449    5.8353    0.0000 C   0  0
    7.9159    6.2529    0.0000 C   0  0
    7.1869    6.6706    0.0000 C   0  0
    6.4579    7.0882    0.0000 C   0  0
    5.7290    6.6706    0.0000 C   0  0
    5.0000    7.0882    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030739

> <Synonyms>
LMFA01030739

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030739

> <Canonical_Smiles>
CCCC#CC#CC\C=C/CCCCCCCC(=O)O

> <MMDid>
21388

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    7.0736    0.0000 C   0  0
   18.0232    6.6588    0.0000 O   0  0
   17.3050    7.7377    0.0000 O   0  0
   16.5814    6.6588    0.0000 C   0  0
   15.8576    7.0735    0.0000 C   0  0
   15.1338    6.6588    0.0000 C   0  0
   14.4099    7.0735    0.0000 C   0  0
   13.6861    6.6588    0.0000 C   0  0
   12.9622    7.0735    0.0000 C   0  0
   12.2384    6.6588    0.0000 C   0  0
   11.5146    7.0735    0.0000 C   0  0
   10.7907    6.6588    0.0000 C   0  0
   10.0669    7.0735    0.0000 C   0  0
    9.3430    6.6588    0.0000 C   0  0
    8.6192    6.2441    0.0000 C   0  0
    7.8954    5.8294    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030740

> <Synonyms>
LMFA01030740

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030740

> <Canonical_Smiles>
CCCC#CC#CC\C=C\CCCCCCCC(=O)O

> <MMDid>
21389

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.3050    6.2442    0.0000 C   0  0
   18.0232    5.8294    0.0000 O   0  0
   17.3050    6.9083    0.0000 O   0  0
   16.5814    5.8294    0.0000 C   0  0
   15.8576    6.2441    0.0000 C   0  0
   15.1338    5.8294    0.0000 C   0  0
   14.4099    6.2441    0.0000 C   0  0
   13.6861    5.8294    0.0000 C   0  0
   12.9622    6.2441    0.0000 C   0  0
   12.2384    5.8294    0.0000 C   0  0
   11.5146    6.2441    0.0000 C   0  0
   10.7907    5.8294    0.0000 C   0  0
   10.0669    6.2441    0.0000 C   0  0
    9.3430    5.8294    0.0000 C   0  0
    8.6192    5.4147    0.0000 C   0  0
    7.8954    5.0000    0.0000 C   0  0
    7.1715    5.4147    0.0000 C   0  0
    6.4477    5.0000    0.0000 C   0  0
    5.7238    5.4147    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030741

> <Synonyms>
LMFA01030741

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030741

> <Canonical_Smiles>
CCCCCC#CC\C=C\CCCCCCCC(=O)O

> <MMDid>
21390

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1303    7.0997    0.0000 C   0  0
   10.8575    6.6797    0.0000 O   0  0
   10.1303    7.7721    0.0000 O   0  0
    9.3976    6.6797    0.0000 C   0  0
    8.6647    6.2597    0.0000 C   0  0
    7.9318    5.8398    0.0000 C   0  0
    7.1988    5.4199    0.0000 C   0  0
    6.4659    5.0000    0.0000 C   0  0
    5.7329    5.4199    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030743

> <Synonyms>
LMFA01030743

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030743

> <Canonical_Smiles>
C\C=C\C#CC#CC(=O)O

> <MMDid>
21391

> <Molecular_Formula>
C8H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.03678

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.2087    7.1318    0.0000 C   0  0
   10.9470    6.7053    0.0000 O   0  0
   10.2087    7.8145    0.0000 O   0  0
    9.4648    6.7053    0.0000 C   0  0
    8.7207    6.2790    0.0000 C   0  0
    7.9766    5.8527    0.0000 C   0  0
    7.2324    5.4263    0.0000 C   0  0
    6.4883    5.0000    0.0000 C   0  0
    5.7441    5.0000    0.0000 C   0  0
    5.0000    5.4263    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030744

> <Synonyms>
LMFA01030744

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030744

> <Canonical_Smiles>
C\C=C/C#CC#CC(=O)O

> <MMDid>
21392

> <Molecular_Formula>
C8H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.03678

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.3197    7.0674    0.0000 C   0  0
   23.0358    6.6538    0.0000 O   0  0
   22.3197    7.7295    0.0000 O   0  0
   21.5984    6.6538    0.0000 C   0  0
   20.8767    7.0673    0.0000 C   0  0
   20.1550    6.6538    0.0000 C   0  0
   19.4334    7.0673    0.0000 C   0  0
   18.7117    6.6538    0.0000 C   0  0
   17.9900    7.0673    0.0000 C   0  0
   17.2684    6.6538    0.0000 C   0  0
   16.5467    7.0673    0.0000 C   0  0
   15.8250    6.6538    0.0000 C   0  0
   15.1034    7.0673    0.0000 C   0  0
   14.3817    6.6538    0.0000 C   0  0
   13.6600    6.2404    0.0000 C   0  0
   12.9384    5.8269    0.0000 C   0  0
   12.2167    5.4135    0.0000 C   0  0
   11.4950    5.0000    0.0000 C   0  0
   10.7733    5.4135    0.0000 C   0  0
   10.0517    5.0000    0.0000 C   0  0
    9.3300    5.4135    0.0000 C   0  0
    8.6083    5.0000    0.0000 C   0  0
    7.8867    5.4135    0.0000 C   0  0
    7.1650    5.0000    0.0000 C   0  0
    6.4433    5.4135    0.0000 C   0  0
    5.7217    5.0000    0.0000 C   0  0
    5.0000    5.4135    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030745

> <Synonyms>
LMFA01030745

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030745

> <Canonical_Smiles>
CCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O

> <MMDid>
21393

> <Molecular_Formula>
C25H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.31848

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.6035    6.2409    0.0000 C   0  0
   22.3198    5.8272    0.0000 O   0  0
   21.6035    6.9032    0.0000 O   0  0
   20.8819    5.8272    0.0000 C   0  0
   20.1600    6.2408    0.0000 C   0  0
   19.4381    5.8272    0.0000 C   0  0
   18.7162    6.2408    0.0000 C   0  0
   17.9943    5.8272    0.0000 C   0  0
   17.2724    5.4136    0.0000 C   0  0
   16.5505    5.0000    0.0000 C   0  0
   15.8286    5.4136    0.0000 C   0  0
   15.1067    5.8272    0.0000 C   0  0
   14.3847    6.2408    0.0000 C   0  0
   13.6628    5.8272    0.0000 C   0  0
   12.9409    5.4136    0.0000 C   0  0
   12.2190    5.0000    0.0000 C   0  0
   11.4971    5.4136    0.0000 C   0  0
   10.7752    5.8272    0.0000 C   0  0
   10.0533    6.2408    0.0000 C   0  0
    9.3314    5.8272    0.0000 C   0  0
    8.6095    5.4136    0.0000 C   0  0
    7.8876    5.0000    0.0000 C   0  0
    7.1657    5.4136    0.0000 C   0  0
    6.4438    5.8272    0.0000 C   0  0
    5.7219    6.2408    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030746

> <Synonyms>
LMFA01030746

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030746

> <Canonical_Smiles>
CCC#CCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O

> <MMDid>
21394

> <Molecular_Formula>
C24H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.17763

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.6035    6.2409    0.0000 C   0  0
   22.3198    5.8272    0.0000 O   0  0
   21.6035    6.9032    0.0000 O   0  0
   20.8819    5.8272    0.0000 C   0  0
   20.1600    6.2408    0.0000 C   0  0
   19.4381    5.8272    0.0000 C   0  0
   18.7162    6.2408    0.0000 C   0  0
   17.9943    5.8272    0.0000 C   0  0
   17.2724    5.4136    0.0000 C   0  0
   16.5505    5.0000    0.0000 C   0  0
   15.8286    5.4136    0.0000 C   0  0
   15.1067    5.8272    0.0000 C   0  0
   14.3847    6.2408    0.0000 C   0  0
   13.6628    5.8272    0.0000 C   0  0
   12.9409    5.4136    0.0000 C   0  0
   12.2190    5.0000    0.0000 C   0  0
   11.4971    5.4136    0.0000 C   0  0
   10.7752    5.8272    0.0000 C   0  0
   10.0533    6.2408    0.0000 C   0  0
    9.3314    5.8272    0.0000 C   0  0
    8.6095    5.4136    0.0000 C   0  0
    7.8876    5.0000    0.0000 C   0  0
    7.1657    5.4136    0.0000 C   0  0
    6.4438    5.0000    0.0000 C   0  0
    5.7219    5.4136    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030747

> <Synonyms>
LMFA01030747

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030747

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O

> <MMDid>
21395

> <Molecular_Formula>
C24H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.20893

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   19.2458    6.0413    0.0000 C   0  0
   19.9898    5.6116    0.0000 O   0  0
   19.2458    6.7292    0.0000 O   0  0
   18.4963    5.6116    0.0000 C   0  0
   17.7466    6.0412    0.0000 C   0  0
   16.9968    5.6116    0.0000 C   0  0
   16.2470    6.0412    0.0000 C   0  0
   15.4972    5.6116    0.0000 C   0  0
   14.7474    6.0412    0.0000 C   0  0
   13.9976    5.6116    0.0000 C   0  0
   13.2478    6.0412    0.0000 C   0  0
   12.4980    5.6116    0.0000 C   0  0
   11.7482    6.0412    0.0000 C   0  0
   10.9984    6.4707    0.0000 C   0  0
   10.2486    6.9003    0.0000 C   0  0
    9.4988    6.4707    0.0000 C   0  0
    8.7490    6.9003    0.0000 C   0  0
    7.9992    6.4707    0.0000 C   0  0
    7.2494    6.9003    0.0000 C   0  0
    6.4996    6.4707    0.0000 C   0  0
    5.7498    6.9003    0.0000 C   0  0
    5.0000    6.4707    0.0000 C   0  0
   16.2470    6.6527    0.0000 O   0  0
   15.4972    5.0000    0.0000 O   0  0
    8.7490    7.5118    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
  8 24  1  0
 17 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030748

> <Synonyms>
LMFA01030748

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030748

> <Canonical_Smiles>
CCCCCC(O)\C=C\C#C\C=C\C=C\C(O)C(O)CCCC(=O)O

> <MMDid>
21396

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   19.2458    6.0413    0.0000 C   0  0
   19.9898    5.6116    0.0000 O   0  0
   19.2458    6.7292    0.0000 O   0  0
   18.4963    5.6116    0.0000 C   0  0
   17.7466    6.0412    0.0000 C   0  0
   16.9968    5.6116    0.0000 C   0  0
   16.2470    6.0412    0.0000 C   0  0
   15.4972    5.6116    0.0000 C   0  0
   14.7474    6.0412    0.0000 C   0  0
   13.9976    5.6116    0.0000 C   0  0
   13.2478    6.0412    0.0000 C   0  0
   12.4980    5.6116    0.0000 C   0  0
   11.7482    6.0412    0.0000 C   0  0
   10.9984    5.6116    0.0000 C   0  0
   10.2486    6.0412    0.0000 C   0  0
    9.4988    5.6116    0.0000 C   0  0
    8.7490    6.0412    0.0000 C   0  0
    7.9992    5.6116    0.0000 C   0  0
    7.2494    6.0412    0.0000 C   0  0
    6.4996    5.6116    0.0000 C   0  0
    5.7498    6.0412    0.0000 C   0  0
    5.0000    5.6116    0.0000 C   0  0
   16.2470    6.6527    0.0000 O   0  0
    9.4988    5.0000    0.0000 O   0  0
    8.7490    6.6527    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 16 24  1  0
 17 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030749

> <Synonyms>
LMFA01030749

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030749

> <Canonical_Smiles>
CCCCCC(O)C(O)\C=C\C=C\C=C\C=C\C(O)CCCC(=O)O

> <MMDid>
21397

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   22.1288    6.0343    0.0000 C   0  0
   22.8677    5.6075    0.0000 O   0  0
   22.1288    6.7176    0.0000 O   0  0
   21.3844    5.6075    0.0000 C   0  0
   20.6396    6.0342    0.0000 C   0  0
   19.8949    5.6075    0.0000 C   0  0
   19.1501    6.0342    0.0000 C   0  0
   18.4054    5.6075    0.0000 C   0  0
   17.6606    6.0342    0.0000 C   0  0
   16.9159    5.6075    0.0000 C   0  0
   16.1712    6.0342    0.0000 C   0  0
   15.4264    5.6075    0.0000 C   0  0
   14.6817    6.0342    0.0000 C   0  0
   13.9369    5.6075    0.0000 C   0  0
   13.1922    6.0342    0.0000 C   0  0
   12.4474    5.6075    0.0000 C   0  0
   11.7027    6.0342    0.0000 C   0  0
   10.9579    5.6075    0.0000 C   0  0
   10.2132    6.0342    0.0000 C   0  0
    9.4685    5.6075    0.0000 C   0  0
    8.7237    6.0342    0.0000 C   0  0
    7.9790    5.6075    0.0000 C   0  0
    7.2342    6.0342    0.0000 C   0  0
    6.4895    5.6075    0.0000 C   0  0
    5.7447    6.0342    0.0000 C   0  0
    5.0000    5.6075    0.0000 C   0  0
   21.3844    5.0000    0.0000 C   0  0
   19.8949    5.0000    0.0000 C   0  0
   18.4054    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030750

> <Synonyms>
LMFA01030750

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030750

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCC(C)CC(C)\C=C(/C)\C(=O)O

> <MMDid>
21398

> <Molecular_Formula>
C27H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.38108

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    7.0872    0.0000 C   0  0
   13.0085    6.6697    0.0000 O   0  0
   12.2856    7.7557    0.0000 O   0  0
   11.5573    6.6697    0.0000 C   0  0
   10.8287    7.0871    0.0000 C   0  0
   10.1001    6.6697    0.0000 C   0  0
    9.3715    6.2523    0.0000 C   0  0
    8.6429    5.8348    0.0000 C   0  0
    7.9144    5.4174    0.0000 C   0  0
    7.1858    5.0000    0.0000 C   0  0
    6.4572    5.4174    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4174    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030751

> <Synonyms>
LMFA01030751

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030751

> <Canonical_Smiles>
CC\C=C\C#CC#C\C=C\C(=O)O

> <MMDid>
21399

> <Molecular_Formula>
C11H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.06808

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3683    7.1109    0.0000 C   0  0
   13.0994    6.6886    0.0000 O   0  0
   12.3683    7.7870    0.0000 O   0  0
   11.6317    6.6886    0.0000 C   0  0
   10.8949    7.1108    0.0000 C   0  0
   10.1580    6.6886    0.0000 C   0  0
    9.4211    6.2665    0.0000 C   0  0
    8.6843    5.8443    0.0000 C   0  0
    7.9474    5.4222    0.0000 C   0  0
    7.2106    5.0000    0.0000 C   0  0
    6.4737    5.0000    0.0000 C   0  0
    5.7369    5.4222    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030752

> <Synonyms>
LMFA01030752

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030752

> <Canonical_Smiles>
CC\C=C/C#CC#C\C=C\C(=O)O

> <MMDid>
21400

> <Molecular_Formula>
C11H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.06808

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3683    7.1109    0.0000 C   0  0
   13.0994    6.6886    0.0000 O   0  0
   12.3683    7.7870    0.0000 O   0  0
   11.6317    6.6886    0.0000 C   0  0
   10.8949    7.1108    0.0000 C   0  0
   10.1580    7.1108    0.0000 C   0  0
    9.4211    6.6886    0.0000 C   0  0
    8.6843    6.2665    0.0000 C   0  0
    7.9474    5.8443    0.0000 C   0  0
    7.2106    5.4222    0.0000 C   0  0
    6.4737    5.0000    0.0000 C   0  0
    5.7369    5.4222    0.0000 C   0  0
    5.0000    5.8443    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030753

> <Synonyms>
LMFA01030753

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030753

> <Canonical_Smiles>
OC(=O)C\C=C/C#CC#CCC#C

> <MMDid>
21401

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2856    7.5046    0.0000 C   0  0
   13.0085    7.0871    0.0000 O   0  0
   12.2856    8.1731    0.0000 O   0  0
   11.5573    7.0871    0.0000 C   0  0
   10.8287    7.5045    0.0000 C   0  0
   10.1001    7.0871    0.0000 C   0  0
    9.3715    7.5045    0.0000 C   0  0
    8.6429    7.0871    0.0000 C   0  0
    7.9144    6.6697    0.0000 C   0  0
    7.1858    6.2523    0.0000 C   0  0
    6.4572    5.8348    0.0000 C   0  0
    5.7286    5.4174    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01030754

> <Synonyms>
LMFA01030754

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01030754

> <Canonical_Smiles>
OC(=O)CC\C=C\C#CC#CC#C

> <MMDid>
21402

> <Molecular_Formula>
C11H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.05243

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2880    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4315    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4300    6.2374    0.0000 O   0  0
   12.1445    6.6499    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040004

> <Synonyms>
LMFA01040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040004

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(CCCCCCCC(=O)O)OO

> <MMDid>
21403

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.8261    6.2373    0.0000 C   0  0
   12.2551    6.2373    0.0000 C   0  0
   11.5406    6.6499    0.0000 C   0  0
   12.9696    6.6499    0.0000 C   0  0
   13.6841    6.2373    0.0000 C   0  0
   14.3986    6.6499    0.0000 C   0  0
   15.1131    6.2373    0.0000 C   0  0
   15.8276    6.6499    0.0000 C   0  0
   16.5421    6.2373    0.0000 C   0  0
   17.2566    6.6499    0.0000 C   0  0
   17.9711    6.2373    0.0000 O   0  0
   17.2566    7.4748    0.0000 O   0  0
   10.1116    6.6498    0.0000 C   0  0
    9.3972    6.2373    0.0000 C   0  0
   10.8261    5.4124    0.0000 O   0  0
   10.1117    5.0000    0.0000 O   0  0
    8.5722    6.2373    0.0000 C   0  0
    7.8578    6.6498    0.0000 C   0  0
    7.1433    6.2373    0.0000 C   0  0
    6.4289    6.6498    0.0000 C   0  0
    5.7144    6.2373    0.0000 C   0  0
    5.0000    6.6498    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
  1 15  1  0
 15 16  1  0
 14 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040006

> <Synonyms>
LMFA01040006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040006

> <Canonical_Smiles>
CCCCC\C=C/CC(OO)\C=C\CCCCCCC(=O)O

> <MMDid>
21404

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2867    6.2374    0.0000 O   0  0
   10.0011    6.6499    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040007

> <Synonyms>
LMFA01040007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040007

> <Canonical_Smiles>
CCCC\C=C\C(C\C=C/CCCCCCCC(=O)O)OO

> <MMDid>
21405

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7156    6.2373    0.0000 C   0  0
   12.1445    6.2373    0.0000 C   0  0
   11.4301    6.6499    0.0000 C   0  0
   12.8591    6.6499    0.0000 C   0  0
   13.5736    6.2373    0.0000 C   0  0
   14.2880    6.6499    0.0000 C   0  0
   15.0026    6.2373    0.0000 C   0  0
   15.7171    6.6499    0.0000 C   0  0
   16.4316    6.2373    0.0000 C   0  0
   17.1461    6.6499    0.0000 C   0  0
   17.8606    6.2373    0.0000 O   0  0
   17.1461    7.4749    0.0000 O   0  0
   10.0011    6.6498    0.0000 C   0  0
    9.2867    6.2373    0.0000 C   0  0
    8.5722    6.6498    0.0000 C   0  0
    7.8578    6.2373    0.0000 C   0  0
    7.1433    6.6498    0.0000 C   0  0
    6.4289    6.2373    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2373    0.0000 C   0  0
   12.1445    5.4124    0.0000 O   0  0
   11.4302    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  2 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040008

> <Synonyms>
LMFA01040008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040008

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C(CCCCCCC(=O)O)OO

> <MMDid>
21406

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7156    6.2373    0.0000 C   0  0
   12.1445    6.2373    0.0000 C   0  0
   11.4301    6.6499    0.0000 C   0  0
   12.8591    6.6499    0.0000 C   0  0
   13.5736    6.2373    0.0000 C   0  0
   14.2880    6.6499    0.0000 C   0  0
   15.0026    6.2373    0.0000 C   0  0
   15.7171    6.6499    0.0000 C   0  0
   16.4316    6.2373    0.0000 C   0  0
   17.1461    6.6499    0.0000 C   0  0
   17.8606    6.2373    0.0000 O   0  0
   17.1461    7.4749    0.0000 O   0  0
   10.0011    6.6498    0.0000 C   0  0
    9.2867    6.2373    0.0000 C   0  0
    8.5722    6.6498    0.0000 C   0  0
    7.8578    6.2373    0.0000 C   0  0
    7.1433    6.6498    0.0000 C   0  0
    6.4289    6.2373    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2373    0.0000 C   0  0
    7.8578    5.4124    0.0000 O   0  0
    7.1434    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 16 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040009

> <Synonyms>
LMFA01040009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040009

> <Canonical_Smiles>
CCCCC(OO)\C=C\C\C=C\CCCCCCCC(=O)O

> <MMDid>
21407

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1446    5.4125    0.0000 C   0  0
   11.4301    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2881    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.8250    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8606    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   11.4301    6.6499    0.0000 O   0  0
   12.1445    7.0624    0.0000 O   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21 22  1  0
 15 23  1  0
 14 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040010

> <Synonyms>
LMFA01040010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040010

> <Canonical_Smiles>
CCCCCC1OC1\C=C\C(CCCCCCCC(=O)O)OO

> <MMDid>
21408

> <Molecular_Formula>
C18H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.224975

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4301    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2881    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.8250    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8606    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
   10.0011    6.6499    0.0000 O   0  0
   10.7155    7.0623    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  0
 14 21  1  0
 13 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040011

> <Synonyms>
LMFA01040011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040011

> <Canonical_Smiles>
CCCCCC1OC1C(OO)\C=C\CCCCCCCC(=O)O

> <MMDid>
21409

> <Molecular_Formula>
C18H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.224975

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0624    0.0000 O   0  0
   12.1446    7.4748    0.0000 O   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21 22  1  0
 14 23  1  0
 15 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040012

> <Synonyms>
LMFA01040012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040012

> <Canonical_Smiles>
CCCCCC(O)C(O)\C=C\C(CCCCCCCC(=O)O)OO

> <MMDid>
21410

> <Molecular_Formula>
C18H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.23554

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.9683    5.0000    0.0000 C   0  0
    7.2539    5.4125    0.0000 C   0  0
   11.5406    6.2374    0.0000 O   0  0
   12.2550    6.6499    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
  3 18  1  0
 18 19  1  0
 17 20  2  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040013

> <Synonyms>
LMFA01040013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040013

> <Canonical_Smiles>
CC\C=C/C\C=C\C=C\C(CCCCCCCC(=O)O)OO

> <MMDid>
21411

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2867    6.2374    0.0000 O   0  0
   10.0011    6.6499    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040014

> <Synonyms>
LMFA01040014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040014

> <Canonical_Smiles>
CC\C=C\C=C\C(C\C=C/CCCCCCCC(=O)O)OO

> <MMDid>
21412

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.8260    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.9683    5.0000    0.0000 C   0  0
    7.2539    5.4125    0.0000 C   0  0
    8.6827    6.2374    0.0000 O   0  0
    9.3971    6.6498    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
 18 19  1  0
 17 20  2  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040015

> <Synonyms>
LMFA01040015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040015

> <Canonical_Smiles>
CC\C=C/CC(OO)\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
21413

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2566    6.2375    0.0000 O   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4289    6.2374    0.0000 O   0  0
    7.1433    6.6499    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 18 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040016

> <Synonyms>
LMFA01040016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040016

> <Canonical_Smiles>
CCC(OO)\C=C\C=C\C\C=C/CCCCCCCC(=O)O

> <MMDid>
21414

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
   11.3817    5.7379    0.0000 C   0  0
   12.0866    5.3310    0.0000 C   0  0
   12.7914    5.7379    0.0000 C   0  0
   13.4962    5.3310    0.0000 C   0  0
   14.2011    5.7379    0.0000 C   0  0
   14.9059    5.3310    0.0000 C   0  0
   15.6108    5.7379    0.0000 C   0  0
   16.3156    5.3310    0.0000 O   0  0
   15.6108    6.5517    0.0000 O   0  0
   12.7914    6.5517    0.0000 O   0  0
   13.4961    6.9586    0.0000 O   0  0
   11.2967    6.5473    0.0000 C   0  0
   10.5006    6.7165    0.0000 C   0  0
   10.0937    6.0117    0.0000 C   0  0
   10.6383    5.4069    0.0000 C   0  0
    9.9335    5.0000    0.0000 C   0  0
    9.2287    5.4069    0.0000 C   0  0
    8.5239    5.0000    0.0000 C   0  0
    7.8191    5.4069    0.0000 C   0  0
    7.1144    5.0000    0.0000 C   0  0
    6.4096    5.4069    0.0000 C   0  0
    5.7048    5.0000    0.0000 C   0  0
    5.0000    5.4069    0.0000 C   0  0
    9.8831    6.7978    0.0000 O   0  0
   10.8898    7.2521    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  7  9  2  0
  3 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 14 24  1  0
 12 25  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040028

> <Synonyms>
LMFA01040028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040028

> <Canonical_Smiles>
CCCCC\C=C\CC1C2CC(OO2)/C/1=C\C(CCCC(=O)O)OO

> <MMDid>
21415

> <Molecular_Formula>
C19H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.20424

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   12.2550    6.2373    0.0000 C   0  0
   13.6840    6.2373    0.0000 C   0  0
   12.9695    6.6499    0.0000 C   0  0
   14.3985    6.6499    0.0000 C   0  0
   15.1130    6.2373    0.0000 C   0  0
   15.8275    6.6499    0.0000 C   0  0
   16.5420    6.2373    0.0000 C   0  0
   17.2565    6.6499    0.0000 C   0  0
   17.9710    6.2373    0.0000 C   0  0
   18.6855    6.6499    0.0000 C   0  0
   19.4000    6.2373    0.0000 O   0  0
   18.6855    7.4749    0.0000 O   0  0
   11.5405    6.6498    0.0000 C   0  0
   10.7156    6.6498    0.0000 C   0  0
   10.0011    6.2373    0.0000 C   0  0
    9.2867    6.6498    0.0000 C   0  0
    8.5722    6.2373    0.0000 C   0  0  2  0  0  0
    7.8578    6.6498    0.0000 C   0  0
    7.1433    6.2373    0.0000 C   0  0
    6.4289    6.6498    0.0000 C   0  0
    5.7144    6.2373    0.0000 C   0  0
    5.0000    6.6498    0.0000 C   0  0
    8.5722    5.4124    0.0000 O   0  0
    7.8578    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 17 23  1  1
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040030

> <Synonyms>
LMFA01040030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040030

> <Canonical_Smiles>
CCCCC[C@H](OO)\C=C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21416

> <Molecular_Formula>
C20H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   13.7946    5.0000    0.0000 C   0  0
   14.5091    5.4126    0.0000 C   0  0
   15.2236    5.0000    0.0000 C   0  0
   15.9381    5.4126    0.0000 C   0  0
   16.6526    5.0000    0.0000 C   0  0
   17.3671    5.4126    0.0000 C   0  0
   18.0816    5.0000    0.0000 O   0  0
   17.3671    6.2375    0.0000 O   0  0
   12.9696    5.0000    0.0000 C   0  0
   12.2551    5.4125    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.5723    6.2374    0.0000 O   0  0
    9.2867    6.6499    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  1  9  2  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040034

> <Synonyms>
LMFA01040034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040034

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
21417

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    7.7345    5.9920    0.0000 C   0  0
    9.1635    5.9920    0.0000 C   0  0
    8.4490    6.4045    0.0000 C   0  0
    9.8780    6.4045    0.0000 C   0  0
   10.5925    5.9920    0.0000 C   0  0
   11.3070    6.4045    0.0000 C   0  0
   12.0215    5.9920    0.0000 C   0  0
   12.7360    6.4045    0.0000 C   0  0
   13.4505    5.9920    0.0000 C   0  0
   14.1650    6.4045    0.0000 C   0  0
   14.8795    5.9920    0.0000 O   0  0
   14.1650    7.2295    0.0000 O   0  0
    7.0201    6.4044    0.0000 C   0  0
    6.3057    5.9920    0.0000 C   0  0
    5.5520    6.3275    0.0000 C   0  0
    5.0000    5.7144    0.0000 C   0  0
    5.4125    5.0000    0.0000 C   0  0
    6.2194    5.1715    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040035

> <Synonyms>
LMFA01040035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040035

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC1CCC=C1

> <MMDid>
21418

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7172    5.4125    0.0000 C   0  0
   16.4317    5.0000    0.0000 C   0  0
   17.1462    5.4125    0.0000 C   0  0
   17.8607    5.0000    0.0000 O   0  0
   17.1462    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4301    6.2374    0.0000 O   0  0
   11.8426    6.9519    0.0000 O   0  0
   11.4301    7.6663    0.0000 C   0  0
   11.8426    8.3808    0.0000 C   0  0
   10.6052    7.6663    0.0000 C   0  0
   18.5751    5.4124    0.0000 C   0  0
   11.0176    8.3808    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  0
 23 25  1  0
 11 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040036

> <Synonyms>
LMFA01040036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040036

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(CCCCCCCC(=O)OC)OOC(C)(C)C

> <MMDid>
21419

> <Molecular_Formula>
C23H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.30831

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   10.7157    5.0000    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   11.4302    5.4126    0.0000 C   0  0
   12.8592    5.4126    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4126    0.0000 C   0  0
   15.0028    5.0000    0.0000 C   0  0
   15.7172    5.4126    0.0000 C   0  0
   16.4317    5.0000    0.0000 C   0  0
   17.1463    5.4126    0.0000 C   0  0
   17.8608    5.0000    0.0000 O   0  0
   17.1463    6.2375    0.0000 O   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   18.5752    5.4124    0.0000 C   0  0
    8.5723    6.2374    0.0000 O   0  0
    8.9848    6.9519    0.0000 O   0  0
    8.5723    7.6663    0.0000 C   0  0
    8.9847    8.3807    0.0000 C   0  0
    7.7474    7.6663    0.0000 C   0  0
    8.1598    8.3807    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 11 21  1  0
 15 22  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040037

> <Synonyms>
LMFA01040037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040037

> <Canonical_Smiles>
CCCCCC(OOC(C)(C)C)\C=C\C=C\CCCCCCCC(=O)OC

> <MMDid>
21420

> <Molecular_Formula>
C23H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.30831

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.9366    6.2373    0.0000 C   0  0
   12.3657    6.2373    0.0000 C   0  0
   11.6511    6.6499    0.0000 C   0  0
   13.0801    6.6499    0.0000 C   0  0
   13.7946    6.2373    0.0000 C   0  0
   14.5092    6.6499    0.0000 C   0  0
   15.2237    6.2373    0.0000 C   0  0
   15.9381    6.6499    0.0000 C   0  0
   16.6527    6.2373    0.0000 C   0  0
   17.3672    6.6499    0.0000 C   0  0
   18.0817    6.2373    0.0000 O   0  0
   17.3672    7.4749    0.0000 O   0  0
   10.2222    6.6498    0.0000 C   0  0
    9.5077    6.2373    0.0000 C   0  0
   18.7961    6.6498    0.0000 C   0  0
   10.9366    5.4124    0.0000 O   0  0
   10.2223    5.0000    0.0000 O   0  0
    8.6827    6.2373    0.0000 C   0  0
    7.9683    6.6498    0.0000 C   0  0
    7.2539    6.2373    0.0000 C   0  0
    6.4289    6.2373    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2373    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 11 15  1  0
  1 16  1  0
 16 17  1  0
 14 18  2  0
 19 18  1  0
 20 19  1  0
 20 21  2  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040038

> <Synonyms>
LMFA01040038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040038

> <Canonical_Smiles>
CC\C=C/C\C=C/CC(OO)\C=C\CCCCCCC(=O)OC

> <MMDid>
21421

> <Molecular_Formula>
C19H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.3657    5.0000    0.0000 C   0  0
   11.6511    5.4125    0.0000 C   0  0
   13.0801    5.4125    0.0000 C   0  0
   13.7946    5.0000    0.0000 C   0  0
   14.5092    5.4125    0.0000 C   0  0
   15.2237    5.0000    0.0000 C   0  0
   15.9382    5.4125    0.0000 C   0  0
   16.6527    5.0000    0.0000 C   0  0
   17.3672    5.4125    0.0000 C   0  0
   18.0817    5.0000    0.0000 O   0  0
   17.3672    6.2375    0.0000 O   0  0
   18.7961    5.4124    0.0000 C   0  0
   10.8261    5.4125    0.0000 C   0  0
   10.1117    5.0001    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    7.1434    6.2374    0.0000 O   0  0
    7.8577    6.6499    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 10 12  1  0
  2 13  2  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 18 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040039

> <Synonyms>
LMFA01040039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040039

> <Canonical_Smiles>
COC(=O)CCCCCCC\C=C/C\C=C/CC(OO)\C=C\C

> <MMDid>
21422

> <Molecular_Formula>
C19H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.23006

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   10.6959    5.8032    0.0000 C   0  0
   12.1200    5.8032    0.0000 C   0  0
   11.4080    6.2143    0.0000 C   0  0
   12.8321    6.2143    0.0000 C   0  0
   13.5441    5.8032    0.0000 C   0  0
   14.2561    6.2143    0.0000 C   0  0
   14.9682    5.8032    0.0000 C   0  0
   15.6803    6.2143    0.0000 C   0  0
   16.3923    5.8032    0.0000 C   0  0
   17.1044    6.2143    0.0000 C   0  0
   17.8164    5.8032    0.0000 O   0  0
   17.1044    7.0364    0.0000 O   0  0
    9.9839    6.2143    0.0000 C   0  0
    9.2719    5.8032    0.0000 C   0  0
    8.5600    6.2143    0.0000 C   0  0
    7.8479    5.8032    0.0000 C   0  0
    7.1360    6.2143    0.0000 C   0  0
    6.4240    5.8032    0.0000 C   0  0
    5.7120    6.2143    0.0000 C   0  0
    5.0000    5.8032    0.0000 C   0  0
   11.4080    7.0364    0.0000 O   0  0
   12.1199    7.4474    0.0000 O   0  0
    9.5788    5.0000    0.0000 O   0  0
   10.4009    5.0000    0.0000 O   0  0
   18.5283    6.2142    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21 22  1  0
 23 24  1  0
 14 23  1  0
  1 24  1  0
 11 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040040

> <Synonyms>
LMFA01040040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040040

> <Canonical_Smiles>
CC\C=C\C=C\C1CC(OO1)C(CCCCCCCC(=O)OC)OO

> <MMDid>
21423

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   10.6670    6.2269    0.0000 C   0  0
   12.0838    6.2269    0.0000 C   0  0
   11.3754    6.6359    0.0000 C   0  0
   12.7923    6.6359    0.0000 C   0  0
   13.5007    6.2269    0.0000 C   0  0
   14.2091    6.6359    0.0000 C   0  0
   14.9176    6.2269    0.0000 C   0  0
   15.6260    6.6359    0.0000 C   0  0
   16.3344    6.2269    0.0000 C   0  0
   17.0429    6.6359    0.0000 C   0  0
   17.7513    6.2269    0.0000 O   0  0
   17.0429    7.4539    0.0000 O   0  0
    9.9586    6.6359    0.0000 C   0  0
    9.2502    6.2269    0.0000 C   0  0
    8.5419    6.6359    0.0000 C   0  0
    7.8335    6.2269    0.0000 C   0  0
    7.1251    6.6359    0.0000 C   0  0
    6.4168    6.2269    0.0000 C   0  0
    5.7084    6.6359    0.0000 C   0  0
    5.0000    6.2269    0.0000 C   0  0
    8.3301    7.4260    0.0000 O   0  0
    7.3369    7.4260    0.0000 O   0  0
    6.4168    5.4089    0.0000 O   0  0
    5.7084    5.0000    0.0000 O   0  0
   18.4596    6.6359    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  0
 17 22  1  0
 22 21  1  0
 18 23  1  0
 23 24  1  0
 11 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040041

> <Synonyms>
LMFA01040041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040041

> <Canonical_Smiles>
CCC(OO)C1CC(OO1)\C=C\C=C\CCCCCCCC(=O)OC

> <MMDid>
21424

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   10.8061    5.8032    0.0000 C   0  0
   12.2302    5.8032    0.0000 C   0  0
   11.5181    6.2143    0.0000 C   0  0
   12.9422    6.2143    0.0000 C   0  0
   13.6543    5.8032    0.0000 C   0  0
   14.3663    6.2143    0.0000 C   0  0
   15.0784    5.8032    0.0000 C   0  0
   15.7904    6.2143    0.0000 C   0  0
   16.5025    5.8032    0.0000 C   0  0
   17.2145    6.2143    0.0000 C   0  0
   17.9266    5.8032    0.0000 O   0  0
   17.2145    7.0364    0.0000 O   0  0
   10.0941    6.2143    0.0000 C   0  0
    9.3821    5.8032    0.0000 C   0  0
    8.6701    6.2143    0.0000 C   0  0
    7.9581    5.8032    0.0000 C   0  0
    7.2461    6.2143    0.0000 C   0  0
    9.6889    5.0000    0.0000 O   0  0
   10.5110    5.0000    0.0000 O   0  0
   18.6385    6.2142    0.0000 C   0  0
    8.6701    7.0364    0.0000 O   0  0
    9.3821    7.4474    0.0000 O   0  0
    6.4240    6.2143    0.0000 C   0  0
    5.7120    5.8032    0.0000 C   0  0
    5.0000    6.2143    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 19  1  0
 14 18  1  0
  1 19  1  0
 11 20  1  0
 15 21  1  0
 21 22  1  0
 17 23  2  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040042

> <Synonyms>
LMFA01040042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040042

> <Canonical_Smiles>
CC\C=C/CC(OO)C1CC(OO1)\C=C\CCCCCCC(=O)OC

> <MMDid>
21425

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   12.2493    5.7912    0.0000 C   0  0
   11.5380    6.2019    0.0000 C   0  0
   12.9607    6.2019    0.0000 C   0  0
   13.6720    5.7912    0.0000 C   0  0
   14.3833    6.2019    0.0000 C   0  0
   15.0947    5.7912    0.0000 C   0  0
   15.8060    6.2019    0.0000 C   0  0
   16.5173    5.7912    0.0000 C   0  0
   17.2287    6.2019    0.0000 C   0  0
   17.9400    5.7912    0.0000 O   0  0
   17.2287    7.0232    0.0000 O   0  0
   10.6903    6.2019    0.0000 C   0  0
   18.6512    6.2018    0.0000 C   0  0
    9.9790    5.7912    0.0000 C   0  0
    9.2677    6.2019    0.0000 C   0  0
    9.2677    7.0231    0.0000 O   0  0
    9.9789    7.4337    0.0000 O   0  0
    8.5563    5.8024    0.0000 C   0  0
    7.8450    6.2131    0.0000 C   0  0
    7.1338    5.8024    0.0000 C   0  0
    6.4225    6.2131    0.0000 C   0  0
    5.7112    5.8024    0.0000 C   0  0
    7.4403    5.0000    0.0000 O   0  0
    8.2616    5.0000    0.0000 O   0  0
    5.0000    6.2130    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 10 13  1  0
  2 12  2  0
 14 12  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  2  0
 23 24  1  0
 20 23  1  0
 18 24  1  0
 15 18  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040043

> <Synonyms>
LMFA01040043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040043

> <Canonical_Smiles>
COC(=O)CCCCCCC\C=C/CC(OO)C1CC(OO1)\C=C\C

> <MMDid>
21426

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.8261    6.2374    0.0000 C   0  0
   12.2552    6.2374    0.0000 C   0  0
   11.5407    6.6499    0.0000 C   0  0
   12.9697    6.6499    0.0000 C   0  0
   13.6842    6.2374    0.0000 C   0  0
   14.3987    6.6499    0.0000 C   0  0
   15.1132    6.2374    0.0000 C   0  0
   15.8278    6.6499    0.0000 C   0  0
   16.5422    6.2374    0.0000 C   0  0
   17.2567    6.6499    0.0000 C   0  0
   17.9713    6.2374    0.0000 O   0  0
   17.2567    7.4749    0.0000 O   0  0
   10.1117    6.6498    0.0000 C   0  0
    9.3973    6.2374    0.0000 C   0  0
    8.6828    6.6498    0.0000 C   0  0
    7.9683    6.2374    0.0000 C   0  0
    7.2539    6.6498    0.0000 C   0  0
   18.6857    6.6498    0.0000 C   0  0
    6.4289    6.6498    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    6.6498    0.0000 C   0  0
   11.5407    7.4748    0.0000 O   0  0
    9.3973    5.4124    0.0000 O   0  0
   12.2551    7.8873    0.0000 O   0  0
    8.6828    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 11 18  1  0
 17 19  2  0
 20 19  1  0
 21 20  1  0
  3 22  1  0
 14 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040044

> <Synonyms>
LMFA01040044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040044

> <Canonical_Smiles>
CC\C=C/C=C/C(OO)\C=C\C(CCCCCCCC(=O)OC)OO

> <MMDid>
21427

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7156    6.2374    0.0000 C   0  0
   12.1446    6.2374    0.0000 C   0  0
   11.4301    6.6499    0.0000 C   0  0
   12.8592    6.6499    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2881    6.6499    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    6.6499    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    6.6499    0.0000 C   0  0
   17.8607    6.2374    0.0000 O   0  0
   17.1462    7.4749    0.0000 O   0  0
   10.0011    6.6498    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    6.6498    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    6.6498    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   18.5751    6.6498    0.0000 C   0  0
   11.4301    7.4748    0.0000 O   0  0
   12.1446    7.8872    0.0000 O   0  0
    6.4289    5.4124    0.0000 O   0  0
    5.7145    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 11 21  1  0
  3 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040045

> <Synonyms>
LMFA01040045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040045

> <Canonical_Smiles>
CCC(OO)\C=C\C=C\C=C\C(CCCCCCCC(=O)OC)OO

> <MMDid>
21428

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   12.2552    6.2374    0.0000 C   0  0
   11.5407    6.6499    0.0000 C   0  0
   12.9697    6.6499    0.0000 C   0  0
   13.6843    6.2374    0.0000 C   0  0
   14.3988    6.6499    0.0000 C   0  0
   15.1133    6.2374    0.0000 C   0  0
   15.8279    6.6499    0.0000 C   0  0
   16.5424    6.2374    0.0000 C   0  0
   17.2569    6.6499    0.0000 C   0  0
   17.9715    6.2374    0.0000 O   0  0
   17.2569    7.4749    0.0000 O   0  0
   18.6858    6.6498    0.0000 C   0  0
   10.7157    6.6499    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    6.6499    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    6.6499    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4290    6.6499    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    6.6499    0.0000 C   0  0
    8.5723    5.4124    0.0000 O   0  0
    6.4290    7.4748    0.0000 O   0  0
    7.1433    7.8873    0.0000 O   0  0
    7.8579    5.0000    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 10 12  1  0
  2 13  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 16 22  1  0
 19 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040046

> <Synonyms>
LMFA01040046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040046

> <Canonical_Smiles>
CCC(OO)\C=C\C(OO)\C=C\C=C/CCCCCCCC(=O)OC

> <MMDid>
21429

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.8261    6.2375    0.0000 C   0  0
   12.2551    6.2375    0.0000 C   0  0
   11.5406    6.6500    0.0000 C   0  0
   12.9696    6.6500    0.0000 C   0  0
   13.6842    6.2375    0.0000 C   0  0
   14.3987    6.6500    0.0000 C   0  0
   15.1131    6.2375    0.0000 C   0  0
   15.8277    6.6500    0.0000 C   0  0
   16.5422    6.2375    0.0000 C   0  0
   17.2567    6.6500    0.0000 C   0  0
   17.9712    6.2375    0.0000 O   0  0
   17.2567    7.4750    0.0000 O   0  0
   10.1117    6.6500    0.0000 C   0  0
    9.3972    6.2375    0.0000 C   0  0
    8.6828    6.6500    0.0000 C   0  0
    7.9683    6.2375    0.0000 C   0  0
    7.2539    6.6500    0.0000 C   0  0
   18.6856    6.6499    0.0000 C   0  0
    6.4289    6.6500    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    6.6500    0.0000 C   0  0
   10.8261    5.4125    0.0000 O   0  0
    9.3972    5.4125    0.0000 O   0  0
   10.1117    5.0001    0.0000 O   0  0
    8.6828    5.0000    0.0000 O   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 11 18  1  0
 17 19  2  0
 20 19  1  0
 21 20  1  0
  1 22  1  0
 14 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040047

> <Synonyms>
LMFA01040047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040047

> <Canonical_Smiles>
CC\C=C/C=C/C(CC(OO)\C=C\CCCCCCC(=O)OC)OO

> <MMDid>
21430

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   12.2551    6.2374    0.0000 C   0  0
   11.5406    6.6500    0.0000 C   0  0
   12.9696    6.6500    0.0000 C   0  0
   13.6841    6.2374    0.0000 C   0  0
   14.3986    6.6500    0.0000 C   0  0
   15.1131    6.2374    0.0000 C   0  0
   15.8277    6.6500    0.0000 C   0  0
   16.5421    6.2374    0.0000 C   0  0
   17.2566    6.6500    0.0000 C   0  0
   17.9712    6.2374    0.0000 O   0  0
   17.2566    7.4749    0.0000 O   0  0
   18.6856    6.6499    0.0000 C   0  0
   10.7156    6.6500    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    6.6500    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    6.6500    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    6.6500    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    6.6500    0.0000 C   0  0
    7.1434    5.4125    0.0000 O   0  0
    8.5723    5.4125    0.0000 O   0  0
    6.4290    5.0001    0.0000 O   0  0
    7.8578    5.0000    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 10 12  1  0
  2 13  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 18 22  1  0
 16 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040048

> <Synonyms>
LMFA01040048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040048

> <Canonical_Smiles>
COC(=O)CCCCCCC\C=C/C=C/C(CC(OO)\C=C\C)OO

> <MMDid>
21431

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.8262    6.2374    0.0000 C   0  0
   12.2553    6.2374    0.0000 C   0  0
   11.5408    6.6499    0.0000 C   0  0
   12.9698    6.6499    0.0000 C   0  0
   13.6843    6.2374    0.0000 C   0  0
   14.3988    6.6499    0.0000 C   0  0
   15.1133    6.2374    0.0000 C   0  0
   15.8279    6.6499    0.0000 C   0  0
   16.5424    6.2374    0.0000 C   0  0
   17.2569    6.6499    0.0000 C   0  0
   17.9715    6.2374    0.0000 O   0  0
   17.2569    7.4749    0.0000 O   0  0
   10.1118    6.6499    0.0000 C   0  0
    9.3973    6.2374    0.0000 C   0  0
   18.6859    6.6499    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    6.6499    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    6.6499    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    6.6499    0.0000 C   0  0
   10.8262    5.4125    0.0000 O   0  0
    6.4289    7.4749    0.0000 O   0  0
    7.1433    7.8873    0.0000 O   0  0
   10.1118    5.0000    0.0000 O   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 11 15  1  0
 14 16  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
  1 22  1  0
 19 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040049

> <Synonyms>
LMFA01040049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040049

> <Canonical_Smiles>
CCC(OO)\C=C\C=C/CC(OO)\C=C\CCCCCCC(=O)OC

> <MMDid>
21432

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.8261    6.2374    0.0000 C   0  0
   12.2552    6.2374    0.0000 C   0  0
   11.5407    6.6499    0.0000 C   0  0
   12.9697    6.6499    0.0000 C   0  0
   13.6842    6.2374    0.0000 C   0  0
   14.3987    6.6499    0.0000 C   0  0
   15.1132    6.2374    0.0000 C   0  0
   15.8278    6.6499    0.0000 C   0  0
   16.5423    6.2374    0.0000 C   0  0
   17.2568    6.6499    0.0000 C   0  0
   17.9713    6.2374    0.0000 O   0  0
   17.2568    7.4749    0.0000 O   0  0
   10.1117    6.6498    0.0000 C   0  0
    9.3973    6.2374    0.0000 C   0  0
   18.6857    6.6498    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    6.6498    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    6.6498    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    6.6498    0.0000 C   0  0
   11.5407    7.4748    0.0000 O   0  0
    7.1434    5.4124    0.0000 O   0  0
    6.4290    5.0000    0.0000 O   0  0
   12.2551    7.8873    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 11 15  1  0
 14 16  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
  3 22  1  0
 18 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040050

> <Synonyms>
LMFA01040050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040050

> <Canonical_Smiles>
COC(=O)CCCCCCCC(OO)\C=C\C=C/CC(OO)\C=C\C

> <MMDid>
21433

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    8.5312    6.2045    0.0000 C   0  0
    7.8250    5.7968    0.0000 C   0  0
    7.1187    6.2045    0.0000 C   0  0
    6.4125    5.7968    0.0000 C   0  0
    5.7062    6.2045    0.0000 C   0  0
    5.0000    5.7968    0.0000 C   0  0
    8.3202    6.9922    0.0000 O   0  0
    7.3298    6.9922    0.0000 O   0  0
   10.6731    5.7968    0.0000 C   0  0
   12.0857    5.7968    0.0000 C   0  0
   11.3794    6.2045    0.0000 C   0  0
   12.7920    6.2045    0.0000 C   0  0
   13.4983    5.7968    0.0000 C   0  0
   14.2046    6.2045    0.0000 C   0  0
   14.9109    5.7968    0.0000 C   0  0
   15.6172    6.2045    0.0000 C   0  0
   16.3235    5.7968    0.0000 C   0  0
   17.0298    6.2045    0.0000 C   0  0
   17.7361    5.7968    0.0000 O   0  0
   17.0298    7.0200    0.0000 O   0  0
    9.9669    6.2045    0.0000 C   0  0
    9.2606    5.7968    0.0000 C   0  0
    9.5650    5.0000    0.0000 O   0  0
   10.3805    5.0000    0.0000 O   0  0
   18.4423    6.2044    0.0000 C   0  0
   11.3794    7.0199    0.0000 O   0  0
   12.0856    7.4277    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  7  1  0
  3  8  1  0
  8  7  1  0
 10 11  1  0
 11  9  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 18 20  2  0
 21  9  1  0
 22 21  1  0
 23 24  1  0
 22 23  1  0
  9 24  1  0
 19 25  1  0
  1 22  1  0
 11 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040051

> <Synonyms>
LMFA01040051

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040051

> <Canonical_Smiles>
COC(=O)CCCCCCCC(OO)C1CC(OO1)C2CC(OO2)\C=C\C

> <MMDid>
21434

> <Molecular_Formula>
C19H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.20972

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    8.5312    6.6309    0.0000 C   0  0
    7.8250    6.2232    0.0000 C   0  0
    7.1187    6.6309    0.0000 C   0  0
    6.4125    6.2232    0.0000 C   0  0
    5.7062    6.6309    0.0000 C   0  0
    5.0000    6.2232    0.0000 C   0  0
    8.3201    7.4186    0.0000 O   0  0
    7.3298    7.4186    0.0000 O   0  0
   10.6730    6.2232    0.0000 C   0  0
   12.0857    6.2232    0.0000 C   0  0
   11.3794    6.6309    0.0000 C   0  0
   12.7919    6.6309    0.0000 C   0  0
   13.4983    6.2232    0.0000 C   0  0
   14.2045    6.6309    0.0000 C   0  0
   14.9108    6.2232    0.0000 C   0  0
   15.6172    6.6309    0.0000 C   0  0
   16.3234    6.2232    0.0000 C   0  0
   17.0297    6.6309    0.0000 C   0  0
   17.7360    6.2232    0.0000 O   0  0
   17.0297    7.4465    0.0000 O   0  0
    9.9668    6.6309    0.0000 C   0  0
    9.2606    6.2232    0.0000 C   0  0
    9.5649    5.4264    0.0000 O   0  0
   10.3804    5.4264    0.0000 O   0  0
   18.4422    6.6309    0.0000 C   0  0
    6.4125    5.4077    0.0000 O   0  0
    5.7063    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  1  7  1  0
  3  8  1  0
  8  7  1  0
 10 11  2  0
 11  9  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 18 20  2  0
 21  9  1  0
 22 21  1  0
 23 24  1  0
 22 23  1  0
  9 24  1  0
 19 25  1  0
  1 22  1  0
  4 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040052

> <Synonyms>
LMFA01040052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040052

> <Canonical_Smiles>
CCC(OO)C1CC(OO1)C2CC(OO2)\C=C\CCCCCCC(=O)OC

> <MMDid>
21435

> <Molecular_Formula>
C19H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.20972

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    6.5755    6.6436    0.0000 C   0  0
    6.5755    7.4654    0.0000 C   0  0
    5.7938    7.7194    0.0000 C   0  0
    5.3108    7.0545    0.0000 C   0  0
    5.7938    6.3896    0.0000 C   0  0
    7.2872    6.2326    0.0000 C   0  0
    7.9989    6.6436    0.0000 C   0  0
    8.7107    6.2326    0.0000 C   0  0
    9.4224    6.6436    0.0000 C   0  0
   10.1341    6.2326    0.0000 C   0  0
   10.8458    6.6436    0.0000 C   0  0
   11.5576    6.2326    0.0000 C   0  0
   12.2693    6.6436    0.0000 C   0  0
   12.9810    6.2326    0.0000 C   0  0
   13.6928    6.6436    0.0000 C   0  0
   14.4045    6.2326    0.0000 C   0  0
   14.4045    5.4109    0.0000 O   0  0
   15.1162    6.6436    0.0000 O   0  0
   15.8278    6.2326    0.0000 C   0  0
    8.7107    5.4109    0.0000 O   0  0
    7.2872    7.8763    0.0000 C   0  0
    7.9989    7.4654    0.0000 C   0  0
    5.0000    7.5067    0.0000 O   0  0
    5.0000    6.6023    0.0000 O   0  0
    7.9989    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  1  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 21  2  1  0
 22 21  1  0
  3 23  1  0
  5 24  1  0
 23 24  1  0
 20 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040053

> <Synonyms>
LMFA01040053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040053

> <Canonical_Smiles>
CCC1C2CC(OO2)C1\C=C\C(CCCCCCCC(=O)OC)OO

> <MMDid>
21436

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    6.5761    6.2332    0.0000 C   0  0
    6.5761    7.0554    0.0000 C   0  0
    5.7942    7.3094    0.0000 C   0  0
    5.3109    6.6443    0.0000 C   0  0
    5.7942    5.9791    0.0000 C   0  0
    7.2881    5.8221    0.0000 C   0  0
    8.0001    6.2332    0.0000 C   0  0
    8.7121    5.8221    0.0000 C   0  0
    9.4241    6.2332    0.0000 C   0  0
   10.1362    5.8221    0.0000 C   0  0
   10.8482    6.2332    0.0000 C   0  0
   11.5602    5.8221    0.0000 C   0  0
   12.2722    6.2332    0.0000 C   0  0
   12.9842    5.8221    0.0000 C   0  0
   13.6962    6.2332    0.0000 C   0  0
   14.4083    5.8221    0.0000 C   0  0
   14.4083    5.0000    0.0000 O   0  0
   15.1202    6.2331    0.0000 O   0  0
   15.8322    5.8221    0.0000 C   0  0
    7.2881    7.4664    0.0000 C   0  0
    8.0001    7.0554    0.0000 C   0  0
    5.0000    7.0966    0.0000 O   0  0
    5.0000    6.1919    0.0000 O   0  0
    8.7121    7.4664    0.0000 C   0  0
    9.4241    7.0554    0.0000 C   0  0
   10.1362    7.4664    0.0000 C   0  0
    8.7121    8.2886    0.0000 O   0  0
    9.4241    8.6996    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  1  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20  2  1  0
 21 20  2  0
  3 22  1  0
  5 23  1  0
 22 23  1  0
 24 21  1  0
 25 24  1  0
 26 25  1  0
 24 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040054

> <Synonyms>
LMFA01040054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040054

> <Canonical_Smiles>
CCC(OO)\C=C\C1C2CC(OO2)C1\C=C\CCCCCCCCC(=O)OC

> <MMDid>
21437

> <Molecular_Formula>
C22H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.25119

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.6554    5.7143    0.0000 C   0  0
   10.9411    6.1267    0.0000 C   0  0
   12.3698    6.1267    0.0000 C   0  0
   13.0841    5.7143    0.0000 C   0  0
   13.7984    6.1267    0.0000 C   0  0
   14.5127    5.7143    0.0000 C   0  0
   15.2271    6.1267    0.0000 C   0  0
   15.9414    5.7143    0.0000 C   0  0
   16.6557    6.1267    0.0000 C   0  0
   17.3701    5.7143    0.0000 O   0  0
   16.6557    6.9515    0.0000 O   0  0
   18.0843    6.1266    0.0000 C   0  0
    8.5714    5.7143    0.0000 C   0  0
    7.8571    6.1266    0.0000 C   0  0
    7.1428    5.7143    0.0000 C   0  0
    6.4286    6.1266    0.0000 C   0  0
    5.7143    5.7143    0.0000 C   0  0
    5.0000    6.1266    0.0000 C   0  0
   10.9411    6.9514    0.0000 O   0  0
   11.6553    7.3637    0.0000 O   0  0
    8.9838    5.0000    0.0000 O   0  0
    9.8085    5.0000    0.0000 O   0  0
   10.2209    5.7143    0.0000 C   0  0
    9.8085    6.4286    0.0000 C   0  0
    8.9838    6.4286    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 10 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
  2 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
  2 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040055

> <Synonyms>
LMFA01040055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040055

> <Canonical_Smiles>
CC\C=C\CC1OOC(C=C1)C(CCCCCCCC(=O)OC)OO

> <MMDid>
21438

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   10.2269    5.7143    0.0000 C   0  0
    9.5126    6.1267    0.0000 C   0  0
   10.9413    6.1267    0.0000 C   0  0
   11.6556    5.7143    0.0000 C   0  0
   12.3699    6.1267    0.0000 C   0  0
   13.0843    5.7143    0.0000 C   0  0
   13.7986    6.1267    0.0000 C   0  0
   14.5129    5.7143    0.0000 C   0  0
   15.2273    6.1267    0.0000 C   0  0
   15.9416    5.7143    0.0000 C   0  0
   16.6558    6.1266    0.0000 C   0  0
    7.1428    5.7143    0.0000 C   0  0
    6.4286    6.1266    0.0000 C   0  0
    5.7143    5.7143    0.0000 C   0  0
    5.0000    6.1266    0.0000 C   0  0
    7.5552    5.0000    0.0000 O   0  0
    8.3800    5.0000    0.0000 O   0  0
    8.7924    5.7143    0.0000 C   0  0
    8.3800    6.4286    0.0000 C   0  0
    7.5552    6.4286    0.0000 C   0  0
    6.4286    6.9514    0.0000 O   0  0
    7.1428    7.3638    0.0000 O   0  0
   17.3701    5.7143    0.0000 O   0  0
   16.6558    6.9514    0.0000 O   0  0
   18.0843    6.1266    0.0000 C   0  0
  1  2  1  0
  3  1  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
  2 18  1  0
 13 21  1  0
 21 22  1  0
 11 23  1  0
 11 24  2  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040056

> <Synonyms>
LMFA01040056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040056

> <Canonical_Smiles>
CCC(OO)C1OOC(C\C=C\CCCCCCCC(=O)OC)C=C1

> <MMDid>
21439

> <Molecular_Formula>
C19H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.21989

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
   10.3546    5.7641    0.0000 C   0  0
    9.6406    6.1762    0.0000 C   0  0
   11.0684    6.1762    0.0000 C   0  0
   11.7823    5.7641    0.0000 C   0  0
   12.4962    6.1762    0.0000 C   0  0
   13.2101    5.7641    0.0000 C   0  0
   13.9239    6.1762    0.0000 C   0  0
   14.6378    5.7641    0.0000 C   0  0
   15.3517    6.1762    0.0000 C   0  0
   16.0656    5.7641    0.0000 C   0  0
   16.7794    6.1761    0.0000 C   0  0
    6.4277    5.7641    0.0000 C   0  0
    6.8398    5.0502    0.0000 O   0  0
    7.6640    5.0502    0.0000 O   0  0
    8.0762    5.7641    0.0000 C   0  0
    7.6640    6.4779    0.0000 C   0  0
    6.8398    6.4779    0.0000 C   0  0
   17.4931    5.7641    0.0000 O   0  0
   16.7794    7.0003    0.0000 O   0  0
   18.2068    6.1761    0.0000 C   0  0
    8.9269    5.7641    0.0000 C   0  0
    9.2285    5.0000    0.0000 O   0  0
   10.0527    5.0000    0.0000 O   0  0
   11.0684    7.0004    0.0000 O   0  0
   11.7822    7.4125    0.0000 O   0  0
    5.7138    6.1762    0.0000 C   0  0
    5.0000    5.7641    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 11 19  2  0
 18 20  1  0
  2 21  1  0
 22 23  1  0
  1 23  1  0
 21 22  1  0
 21 15  1  0
  3 24  1  0
 24 25  1  0
 26 12  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040057

> <Synonyms>
LMFA01040057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040057

> <Canonical_Smiles>
CCC1OOC(C=C1)C2CC(OO2)C(CCCCCCCC(=O)OC)OO

> <MMDid>
21440

> <Molecular_Formula>
C19H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.20972

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    8.5688    5.8242    0.0000 C   0  0
    7.8549    6.2363    0.0000 C   0  0
    9.4220    5.8242    0.0000 C   0  0
    9.8341    5.1104    0.0000 O   0  0
   10.6583    5.1104    0.0000 O   0  0
   11.0704    5.8242    0.0000 C   0  0
   10.6583    6.5379    0.0000 C   0  0
    9.8341    6.5379    0.0000 C   0  0
    7.1412    5.8242    0.0000 C   0  0
    7.4428    5.0602    0.0000 O   0  0
    8.2669    5.0602    0.0000 O   0  0
    6.4275    6.2363    0.0000 C   0  0
    5.7137    5.8242    0.0000 C   0  0
    5.0000    6.2363    0.0000 C   0  0
    6.4275    7.0604    0.0000 O   0  0
    7.1412    7.4724    0.0000 O   0  0
   11.7841    6.2363    0.0000 C   0  0
   12.4979    5.8242    0.0000 C   0  0
   13.2116    6.2363    0.0000 C   0  0
   13.9254    5.8242    0.0000 C   0  0
   14.6391    6.2363    0.0000 C   0  0
   15.3528    5.8242    0.0000 C   0  0
   16.0666    6.2363    0.0000 C   0  0
   16.7804    5.8242    0.0000 C   0  0
   16.7804    5.0000    0.0000 O   0  0
   17.4941    6.2362    0.0000 O   0  0
   18.2078    5.8242    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
 10 11  1  0
  1 11  1  0
  9 10  1  0
  3  1  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 12 15  1  0
 15 16  1  0
 17  6  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040058

> <Synonyms>
LMFA01040058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040058

> <Canonical_Smiles>
CCC(OO)C1CC(OO1)C2OOC(CCCCCCCC(=O)OC)C=C2

> <MMDid>
21441

> <Molecular_Formula>
C19H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.20972

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
   12.0439    5.7856    0.0000 C   0  0
   13.4527    5.7856    0.0000 C   0  0
   12.7483    6.1924    0.0000 C   0  0
   14.1571    6.1924    0.0000 C   0  0
   14.8616    5.7856    0.0000 C   0  0
   15.5660    6.1924    0.0000 C   0  0
   16.2705    5.7856    0.0000 C   0  0
   16.9749    6.1924    0.0000 C   0  0
   17.6794    5.7856    0.0000 C   0  0
   18.3838    6.1924    0.0000 C   0  0
   19.0883    5.7856    0.0000 O   0  0
   18.3838    7.0057    0.0000 O   0  0
   11.3394    6.1923    0.0000 C   0  0
   10.6351    5.7856    0.0000 C   0  0
    9.9307    6.1923    0.0000 C   0  0
    9.2263    5.7856    0.0000 C   0  0
    8.5219    6.1923    0.0000 C   0  0
    7.8175    5.7856    0.0000 C   0  0
    7.1131    6.1923    0.0000 C   0  0
    6.4088    5.7856    0.0000 C   0  0
    5.7044    6.1923    0.0000 C   0  0
    5.0000    5.7856    0.0000 C   0  0
   13.6633    5.0000    0.0000 O   0  0
   14.6511    5.0000    0.0000 O   0  0
   11.5500    6.9780    0.0000 O   0  0
   12.5377    6.9780    0.0000 O   0  0
   15.5660    7.0056    0.0000 O   0  0
   16.2704    7.4123    0.0000 O   0  0
   19.7926    6.1923    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  2 23  1  0
  5 24  1  0
 23 24  1  0
 13 25  1  0
  3 26  1  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 11 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01040061

> <Synonyms>
LMFA01040061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01040061

> <Canonical_Smiles>
CCCCC\C=C\C=C\C1CC(OO1)C2CC(OO2)C(CCCC(=O)OC)OO

> <MMDid>
21442

> <Molecular_Formula>
C21H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.22537

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    6.4289    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5725    5.8249    0.0000 O   0  0
    7.8579    7.0624    0.0000 O   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050009

> <Synonyms>
LMFA01050009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050009

> <Canonical_Smiles>
CC(O)CCC(=O)O

> <MMDid>
21443

> <Molecular_Formula>
C5H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.062995

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    7.1432    5.4126    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5723    5.4126    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5723    6.2376    0.0000 O   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4126    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    7.1432    6.2374    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050012

> <Synonyms>
LMFA01050012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050012

> <Canonical_Smiles>
CCCC(O)CC(=O)O

> <MMDid>
21444

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    7.1433    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2869    5.8249    0.0000 O   0  0
    8.5724    7.0624    0.0000 O   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050013

> <Synonyms>
LMFA01050013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050013

> <Canonical_Smiles>
CCC(O)CCC(=O)O

> <MMDid>
21445

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.8577    6.2375    0.0000 C   0  0
    8.5723    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 O   0  0
    9.2868    7.0625    0.0000 O   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    8.5723    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050016

> <Synonyms>
LMFA01050016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050016

> <Canonical_Smiles>
CCCCCC(O)C(=O)O

> <MMDid>
21446

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.8577    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 O   0  0
    9.2868    7.0624    0.0000 O   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    7.1433    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050017

> <Synonyms>
LMFA01050017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050017

> <Canonical_Smiles>
CCCC(O)CCC(=O)O

> <MMDid>
21447

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.8577    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4289    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050018

> <Synonyms>
LMFA01050018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050018

> <Canonical_Smiles>
CCC(O)CCCC(=O)O

> <MMDid>
21448

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    8.5721    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 O   0  0
   10.0012    6.2375    0.0000 O   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050019

> <Synonyms>
LMFA01050019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050019

> <Canonical_Smiles>
OCCCCCCC(=O)O

> <MMDid>
21449

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    8.5722    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 O   0  0
   10.0012    7.0624    0.0000 O   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050022

> <Synonyms>
LMFA01050022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050022

> <Canonical_Smiles>
CCC(O)CCCCC(=O)O

> <MMDid>
21450

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    9.2866    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 O   0  0
   10.7157    6.2376    0.0000 O   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050023

> <Synonyms>
LMFA01050023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050023

> <Canonical_Smiles>
OCCCCCCCC(=O)O

> <MMDid>
21451

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    9.2866    6.2375    0.0000 C   0  0
   10.0011    5.8250    0.0000 C   0  0
   10.7157    6.2375    0.0000 C   0  0
   11.4303    5.8250    0.0000 O   0  0
   10.7157    7.0625    0.0000 O   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   10.0011    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050024

> <Synonyms>
LMFA01050024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050024

> <Canonical_Smiles>
CCCCCCCC(O)C(=O)O

> <MMDid>
21452

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    9.2866    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 O   0  0
   10.7157    6.2376    0.0000 O   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2866    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050025

> <Synonyms>
LMFA01050025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050025

> <Canonical_Smiles>
CCCCCCC(O)CC(=O)O

> <MMDid>
21453

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    9.2866    6.2374    0.0000 C   0  0
   10.0011    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 O   0  0
   10.7157    7.0625    0.0000 O   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050026

> <Synonyms>
LMFA01050026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050026

> <Canonical_Smiles>
CCCCCC(O)CCC(=O)O

> <MMDid>
21454

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    9.2866    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 O   0  0
   10.7157    6.2376    0.0000 O   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4289    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050027

> <Synonyms>
LMFA01050027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050027

> <Canonical_Smiles>
CCC(O)CCCCCC(=O)O

> <MMDid>
21455

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.0010    5.4125    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4302    6.2376    0.0000 O   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050028

> <Synonyms>
LMFA01050028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050028

> <Canonical_Smiles>
OCCCCCCCCC(=O)O

> <MMDid>
21456

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8250    0.0000 O   0  0
   11.4302    7.0625    0.0000 O   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7156    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050029

> <Synonyms>
LMFA01050029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050029

> <Canonical_Smiles>
CCCCCCCCC(O)C(=O)O

> <MMDid>
21457

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   10.0011    6.2374    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.1447    5.8249    0.0000 O   0  0
   11.4302    7.0625    0.0000 O   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    9.2866    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050031

> <Synonyms>
LMFA01050031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050031

> <Canonical_Smiles>
CCCCCCC(O)CCC(=O)O

> <MMDid>
21458

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   10.0011    5.4125    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4302    6.2376    0.0000 O   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5722    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050032

> <Synonyms>
LMFA01050032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050032

> <Canonical_Smiles>
CCCCCC(O)CCCC(=O)O

> <MMDid>
21459

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   10.7155    6.2375    0.0000 C   0  0
   11.4301    5.8250    0.0000 C   0  0
   12.1446    6.2375    0.0000 C   0  0
   12.8592    5.8250    0.0000 O   0  0
   12.1446    7.0625    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2866    6.2375    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   11.4301    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050034

> <Synonyms>
LMFA01050034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050034

> <Canonical_Smiles>
CCCCCCCCCC(O)C(=O)O

> <MMDid>
21460

> <Molecular_Formula>
C11H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.156895

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   11.4300    5.4125    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 O   0  0
   12.8591    6.2376    0.0000 O   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050035

> <Synonyms>
LMFA01050035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050035

> <Canonical_Smiles>
OCCCCCCCCCCC(=O)O

> <MMDid>
21461

> <Molecular_Formula>
C11H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   11.4300    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8250    0.0000 O   0  0
   12.8591    7.0625    0.0000 O   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   12.1445    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050036

> <Synonyms>
LMFA01050036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050036

> <Canonical_Smiles>
CCCCCCCCCCC(O)C(=O)O

> <MMDid>
21462

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   11.4300    6.2375    0.0000 C   0  0
   12.1445    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 O   0  0
   12.8591    7.0625    0.0000 O   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7156    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050038

> <Synonyms>
LMFA01050038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050038

> <Canonical_Smiles>
CCCCCCCCC(O)CCC(=O)O

> <MMDid>
21463

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   12.1445    6.2375    0.0000 C   0  0
   12.8590    5.8249    0.0000 C   0  0
   13.5736    6.2375    0.0000 C   0  0
   14.2881    5.8249    0.0000 O   0  0
   13.5736    7.0625    0.0000 O   0  0
   11.4300    5.8250    0.0000 C   0  0
   10.7156    6.2375    0.0000 C   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    6.2375    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   11.4300    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050041

> <Synonyms>
LMFA01050041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050041

> <Canonical_Smiles>
CCCCCCCCCC(O)CCC(=O)O

> <MMDid>
21464

> <Molecular_Formula>
C13H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.188195

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   12.8589    5.4125    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   14.2880    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 O   0  0
   14.2880    6.2376    0.0000 O   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050042

> <Synonyms>
LMFA01050042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050042

> <Canonical_Smiles>
OCCCCCCCCCCCCC(=O)O

> <MMDid>
21465

> <Molecular_Formula>
C13H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   13.5734    5.4125    0.0000 C   0  0
   14.2880    5.0000    0.0000 C   0  0
   15.0025    5.4125    0.0000 C   0  0
   15.7170    5.0000    0.0000 O   0  0
   15.0025    6.2376    0.0000 O   0  0
   12.8589    5.0001    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050044

> <Synonyms>
LMFA01050044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050044

> <Canonical_Smiles>
OCCCCCCCCCCCCCC(=O)O

> <MMDid>
21466

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   13.5734    5.4125    0.0000 C   0  0
   14.2880    5.0000    0.0000 C   0  0
   15.0025    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 O   0  0
   15.0025    6.2376    0.0000 O   0  0
   12.8589    5.0001    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    7.8578    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050046

> <Synonyms>
LMFA01050046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050046

> <Canonical_Smiles>
CCCCC(O)CCCCCCCCCC(=O)O

> <MMDid>
21467

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   14.2879    6.2375    0.0000 C   0  0
   15.0024    5.8249    0.0000 C   0  0
   15.7169    6.2375    0.0000 C   0  0
   16.4315    5.8249    0.0000 O   0  0
   15.7169    7.0625    0.0000 O   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8589    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4300    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   13.5734    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050048

> <Synonyms>
LMFA01050048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050048

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)CCC(=O)O

> <MMDid>
21468

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   14.2879    5.4125    0.0000 C   0  0
   15.0024    5.0000    0.0000 C   0  0
   15.7169    5.4125    0.0000 C   0  0
   16.4315    5.0000    0.0000 O   0  0
   15.7169    6.2376    0.0000 O   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5723    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050049

> <Synonyms>
LMFA01050049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050049

> <Canonical_Smiles>
CCCCCC(O)CCCCCCCCCC(=O)O

> <MMDid>
21469

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   14.2879    6.2375    0.0000 C   0  0
   15.0024    5.8249    0.0000 C   0  0
   15.7169    6.2375    0.0000 C   0  0
   16.4315    5.8249    0.0000 O   0  0
   15.7169    7.0625    0.0000 O   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8589    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4300    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050050

> <Synonyms>
LMFA01050050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050050

> <Canonical_Smiles>
CCC(O)CCCCCCCCCCCCC(=O)O

> <MMDid>
21470

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.0023    6.2375    0.0000 C   0  0
   15.7169    5.8250    0.0000 C   0  0
   16.4315    6.2375    0.0000 C   0  0
   17.1460    5.8250    0.0000 O   0  0
   16.4315    7.0626    0.0000 O   0  0
   14.2879    5.8250    0.0000 C   0  0
   13.5734    6.2375    0.0000 C   0  0
   12.8590    5.8250    0.0000 C   0  0
   12.1445    6.2375    0.0000 C   0  0
   11.4300    5.8250    0.0000 C   0  0
   10.7156    6.2375    0.0000 C   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    6.2375    0.0000 C   0  0
    8.5723    5.8250    0.0000 C   0  0
    7.8578    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   15.7169    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050052

> <Synonyms>
LMFA01050052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21471

> <Molecular_Formula>
C17H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.250795

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.7167    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050053

> <Synonyms>
LMFA01050053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050053

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21472

> <Molecular_Formula>
C17H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   15.7168    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050055

> <Synonyms>
LMFA01050055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050055

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21473

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   15.0023    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050056

> <Synonyms>
LMFA01050056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050056

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)CCC(=O)O

> <MMDid>
21474

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   14.2879    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050057

> <Synonyms>
LMFA01050057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050057

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)CCCC(=O)O

> <MMDid>
21475

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   13.5734    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050058

> <Synonyms>
LMFA01050058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050058

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)CCCCC(=O)O

> <MMDid>
21476

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   12.8590    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050059

> <Synonyms>
LMFA01050059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050059

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CCCCCC(=O)O

> <MMDid>
21477

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   12.1445    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050060

> <Synonyms>
LMFA01050060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050060

> <Canonical_Smiles>
CCCCCCCCCCC(O)CCCCCCC(=O)O

> <MMDid>
21478

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   11.4301    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050061

> <Synonyms>
LMFA01050061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050061

> <Canonical_Smiles>
CCCCCCCCCC(O)CCCCCCCC(=O)O

> <MMDid>
21479

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7156    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050062

> <Synonyms>
LMFA01050062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050062

> <Canonical_Smiles>
CCCCCCCCC(O)CCCCCCCCC(=O)O

> <MMDid>
21480

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   10.0011    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050063

> <Synonyms>
LMFA01050063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050063

> <Canonical_Smiles>
CCCCCCCC(O)CCCCCCCCCC(=O)O

> <MMDid>
21481

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    9.2867    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050064

> <Synonyms>
LMFA01050064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050064

> <Canonical_Smiles>
CCCCCCC(O)CCCCCCCCCCC(=O)O

> <MMDid>
21482

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5723    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050065

> <Synonyms>
LMFA01050065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050065

> <Canonical_Smiles>
CCCCCC(O)CCCCCCCCCCCC(=O)O

> <MMDid>
21483

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    7.8578    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050066

> <Synonyms>
LMFA01050066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050066

> <Canonical_Smiles>
CCCCC(O)CCCCCCCCCCCCC(=O)O

> <MMDid>
21484

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    7.1434    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050067

> <Synonyms>
LMFA01050067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050067

> <Canonical_Smiles>
CCCC(O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21485

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1459    6.2375    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1459    7.0625    0.0000 O   0  0
   15.0023    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   12.1445    5.8250    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   10.7156    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    7.8578    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050068

> <Synonyms>
LMFA01050068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050068

> <Canonical_Smiles>
CCC(O)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21486

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1459    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1459    6.2376    0.0000 O   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1445    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050069

> <Synonyms>
LMFA01050069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050069

> <Canonical_Smiles>
CC(O)CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21487

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.4312    5.4125    0.0000 C   0  0
   17.1458    5.0000    0.0000 C   0  0
   17.8603    5.4125    0.0000 C   0  0
   18.5749    5.0000    0.0000 O   0  0
   17.8603    6.2376    0.0000 O   0  0
   15.7167    5.0001    0.0000 C   0  0
   15.0023    5.4125    0.0000 C   0  0
   14.2879    5.0001    0.0000 C   0  0
   13.5734    5.4125    0.0000 C   0  0
   12.8590    5.0001    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.0001    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050070

> <Synonyms>
LMFA01050070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050070

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21488

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   16.4312    6.2375    0.0000 C   0  0
   17.1458    5.8250    0.0000 C   0  0
   17.8603    6.2375    0.0000 C   0  0
   18.5750    5.8250    0.0000 O   0  0
   17.8603    7.0626    0.0000 O   0  0
   15.7168    5.8250    0.0000 C   0  0
   15.0023    6.2375    0.0000 C   0  0
   14.2879    5.8250    0.0000 C   0  0
   13.5734    6.2375    0.0000 C   0  0
   12.8590    5.8250    0.0000 C   0  0
   12.1445    6.2375    0.0000 C   0  0
   11.4301    5.8250    0.0000 C   0  0
   10.7156    6.2375    0.0000 C   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    6.2375    0.0000 C   0  0
    8.5723    5.8250    0.0000 C   0  0
    7.8578    6.2375    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   17.1458    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050071

> <Synonyms>
LMFA01050071

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21489

> <Molecular_Formula>
C19H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.282095

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.1457    5.4125    0.0000 C   0  0
   17.8602    5.0000    0.0000 C   0  0
   18.5748    5.4125    0.0000 C   0  0
   19.2894    5.0000    0.0000 O   0  0
   18.5748    6.2376    0.0000 O   0  0
   16.4313    5.0001    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   15.0023    5.0001    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   13.5734    5.0001    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   12.1446    5.0001    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   10.7156    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0001    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050072

> <Synonyms>
LMFA01050072

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050072

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21490

> <Molecular_Formula>
C19H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.282095

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.1445    5.8249    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   12.8591    6.2374    0.0000 C   0  0
   14.2880    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 C   0  0
   18.5751    6.2374    0.0000 C   0  0
   19.2896    5.8249    0.0000 O   0  0
   18.5751    7.0624    0.0000 O   0  0
   11.4301    6.2374    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   10.0011    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  9 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050073

> <Synonyms>
LMFA01050073

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050073

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21491

> <Molecular_Formula>
C20H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.297745

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.1444    5.0000    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7169    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.8604    5.0000    0.0000 C   0  0
   18.5749    5.4125    0.0000 C   0  0
   19.2895    5.0000    0.0000 O   0  0
   18.5749    6.2375    0.0000 O   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   17.1460    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  8 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050074

> <Synonyms>
LMFA01050074

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21492

> <Molecular_Formula>
C20H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.297745

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.8588    5.0000    0.0000 C   0  0
   14.2878    5.0000    0.0000 C   0  0
   13.5733    5.4125    0.0000 C   0  0
   15.0023    5.4125    0.0000 C   0  0
   15.7168    5.0000    0.0000 C   0  0
   16.4313    5.4125    0.0000 C   0  0
   17.1458    5.0000    0.0000 C   0  0
   17.8603    5.4125    0.0000 C   0  0
   18.5748    5.0000    0.0000 C   0  0
   19.2893    5.4125    0.0000 C   0  0
   20.0038    5.0000    0.0000 O   0  0
   19.2893    6.2375    0.0000 O   0  0
   12.1444    5.4125    0.0000 C   0  0
   11.4299    5.0000    0.0000 C   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0010    5.0000    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4124    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050075

> <Synonyms>
LMFA01050075

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050075

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21493

> <Molecular_Formula>
C20H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.297745

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1434    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4303    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8593    6.6500    0.0000 C   0  0
   13.5738    6.2375    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2882    6.6500    0.0000 C   0  0
   15.0026    6.2375    0.0000 O   0  0
   14.2882    7.4749    0.0000 O   0  0
   10.0013    5.0001    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050076

> <Synonyms>
LMFA01050076

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050076

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21494

> <Molecular_Formula>
C21H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.313395

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5738    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
   14.2883    7.4749    0.0000 O   0  0
   10.0013    5.0001    0.0000 C   0  0
   13.5738    5.4126    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 16 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050077

> <Synonyms>
LMFA01050077

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21495

> <Molecular_Formula>
C22H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.329045

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5738    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
   14.2883    7.4749    0.0000 O   0  0
   10.0013    5.0001    0.0000 C   0  0
   12.8594    7.4749    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 22 21  1  0
 21 23  2  0
 20 24  1  0
 15 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050078

> <Synonyms>
LMFA01050078

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050078

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21496

> <Molecular_Formula>
C22H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.329045

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2870    5.0000    0.0000 C   0  0
   10.0015    5.4125    0.0000 C   0  0
   10.7160    5.0000    0.0000 C   0  0
   11.4304    5.4125    0.0000 C   0  0
   12.1450    5.0000    0.0000 C   0  0
   12.8594    5.4125    0.0000 C   0  0
   13.5739    5.0000    0.0000 C   0  0
   14.2884    5.4125    0.0000 C   0  0
   15.0028    5.0000    0.0000 O   0  0
   14.2884    6.2374    0.0000 O   0  0
   12.8594    6.2374    0.0000 O   0  0
    7.1435    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
 12 17  1  0
  4 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050081

> <Synonyms>
LMFA01050081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050081

> <Canonical_Smiles>
CCCC(O)CCCCCCCC(O)CC(=O)O

> <MMDid>
21497

> <Molecular_Formula>
C14H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.19876

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7172    7.0623    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 O   0  0
   15.0028    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 13 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050082

> <Synonyms>
LMFA01050082

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050082

> <Canonical_Smiles>
OCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21498

> <Molecular_Formula>
C15H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.21441

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    6.4288    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
   15.7173    7.0624    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   14.2883    7.0624    0.0000 O   0  0
    7.8578    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 12 19  1  0
  2 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050083

> <Synonyms>
LMFA01050083

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050083

> <Canonical_Smiles>
CCCCC(O)CCCCCCCCC(O)CC(=O)O

> <MMDid>
21499

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.1432    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.7173    5.0000    0.0000 C   0  0
   16.4317    5.4125    0.0000 C   0  0
   17.1461    5.0000    0.0000 O   0  0
   16.4317    6.2374    0.0000 O   0  0
    6.4288    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    6.4288    6.2374    0.0000 O   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050084

> <Synonyms>
LMFA01050084

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050084

> <Canonical_Smiles>
OCC(O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21500

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   16.4317    5.0000    0.0000 O   0  0
   15.7172    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 12 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050085

> <Synonyms>
LMFA01050085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050085

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(O)C(O)C(=O)O

> <MMDid>
21501

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   14.2882    7.0624    0.0000 O   0  0
   13.5737    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
  9 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050086

> <Synonyms>
LMFA01050086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050086

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)C(O)CCCC(=O)O

> <MMDid>
21502

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8591    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  0
  8 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050087

> <Synonyms>
LMFA01050087

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050087

> <Canonical_Smiles>
CCCCCCCCCCCC(O)C(O)CCCCC(=O)O

> <MMDid>
21503

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.8591    7.0624    0.0000 O   0  0
   12.1447    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
  7 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050088

> <Synonyms>
LMFA01050088

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050088

> <Canonical_Smiles>
CCCCCCCCCCC(O)C(O)CCCCCC(=O)O

> <MMDid>
21504

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4302    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
  6 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050089

> <Synonyms>
LMFA01050089

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050089

> <Canonical_Smiles>
CCCCCCCCCC(O)C(O)CCCCCCC(=O)O

> <MMDid>
21505

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0624    0.0000 O   0  0
   10.7156    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
  5 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050090

> <Synonyms>
LMFA01050090

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050090

> <Canonical_Smiles>
CCCCCCCCC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21506

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0624    0.0000 O   0  0
    9.2866    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
  2 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050091

> <Synonyms>
LMFA01050091

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050091

> <Canonical_Smiles>
CCCCCCC(O)CCC(O)CCCCCCCC(=O)O

> <MMDid>
21507

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   10.7156    5.0000    0.0000 O   0  0
   10.0011    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
  4 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050092

> <Synonyms>
LMFA01050092

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050092

> <Canonical_Smiles>
CCCCCCCC(O)C(O)CCCCCCCCC(=O)O

> <MMDid>
21508

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   10.0011    7.0624    0.0000 O   0  0
    9.2866    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  2 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050093

> <Synonyms>
LMFA01050093

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050093

> <Canonical_Smiles>
CCCCCCC(O)C(O)CCCCCCCCCC(=O)O

> <MMDid>
21509

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8576    5.8249    0.0000 C   0  0
    9.2866    5.8249    0.0000 C   0  0
    8.5721    6.2375    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   10.7156    5.8249    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8591    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2375    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2375    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8606    5.8249    0.0000 O   0  0
   17.1461    7.0624    0.0000 O   0  0
    7.1432    6.2374    0.0000 C   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2866    5.0000    0.0000 O   0  0
    8.5721    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  0
  3 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050094

> <Synonyms>
LMFA01050094

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050094

> <Canonical_Smiles>
CCCCCC(O)C(O)CCCCCCCCCCC(=O)O

> <MMDid>
21510

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   12.1446    5.8249    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   12.8591    6.2374    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 C   0  0
   17.1462    6.2374    0.0000 C   0  0
   17.8607    5.8249    0.0000 C   0  0
   18.5752    6.2374    0.0000 C   0  0
   19.2897    5.8249    0.0000 O   0  0
   18.5752    7.0624    0.0000 O   0  0
   11.4301    6.2374    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4301    7.0623    0.0000 O   0  0
   10.7157    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 13 23  1  0
 14 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050095

> <Synonyms>
LMFA01050095

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050095

> <Canonical_Smiles>
CCCCCCCCC(O)C(O)CCCCCCCCCC(=O)O

> <MMDid>
21511

> <Molecular_Formula>
C20H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.29266

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    6.1269    0.0000 O   0  0
    5.7145    5.7144    0.0000 C   0  0
    6.4290    6.1269    0.0000 C   0  0
    7.1435    5.7144    0.0000 C   0  0
    7.8580    6.1269    0.0000 C   0  0
    8.5725    5.7144    0.0000 O   0  0
    7.8580    6.9519    0.0000 O   0  0
    6.7310    5.0000    0.0000 O   0  0
    7.5560    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  4  8  1  0
  4  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050096

> <Synonyms>
LMFA01050096

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050096

> <Canonical_Smiles>
OCCC(O)(O)C(=O)O

> <MMDid>
21512

> <Molecular_Formula>
C4H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.037175

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.7144    6.2375    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    7.8580    5.8249    0.0000 C   0  0
    8.5725    6.2375    0.0000 C   0  0
    9.2870    5.8249    0.0000 O   0  0
    8.5725    7.0625    0.0000 O   0  0
    7.1434    7.0624    0.0000 O   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
    5.7144    7.0624    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  3  8  1  0
  1  9  1  0
  2 10  1  0
  1 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050098

> <Synonyms>
LMFA01050098

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050098

> <Canonical_Smiles>
CC(O)C(O)C(O)CC(=O)O

> <MMDid>
21513

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.0012    5.8249    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    5.8249    0.0000 O   0  0
   16.4317    7.0624    0.0000 O   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
   15.7172    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 18 20  1  0
  9 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050099

> <Synonyms>
LMFA01050099

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050099

> <Canonical_Smiles>
OC(O)CCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21514

> <Molecular_Formula>
C16H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.224975

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.0012    5.8249    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    5.8249    0.0000 O   0  0
   16.4317    7.0624    0.0000 O   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 O   0  0
   11.4301    5.0000    0.0000 O   0  0
   10.7157    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
  2 20  1  0
  3 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050100

> <Synonyms>
LMFA01050100

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050100

> <Canonical_Smiles>
OCCCCCCCC(O)C(O)CCCCCCC(=O)O

> <MMDid>
21515

> <Molecular_Formula>
C16H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.224975

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.0012    5.8249    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    5.8249    0.0000 O   0  0
   16.4317    7.0624    0.0000 O   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 O   0  0
   10.7157    7.0624    0.0000 O   0  0
   10.0012    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
  3 20  1  0
  1 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050101

> <Synonyms>
LMFA01050101

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050101

> <Canonical_Smiles>
OCCCCCCC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21516

> <Molecular_Formula>
C16H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.224975

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    9.2867    5.8249    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 O   0  0
   15.7173    7.0624    0.0000 O   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2867    5.0000    0.0000 O   0  0
    7.8578    5.0000    0.0000 O   0  0
    5.7144    7.0623    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  1 19  1  0
 14 20  1  0
 17 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050102

> <Synonyms>
LMFA01050102

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050102

> <Canonical_Smiles>
CC(O)CCC(O)CC(O)CCCCCCCCC(=O)O

> <MMDid>
21517

> <Molecular_Formula>
C16H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.224975

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    6.2396    0.0000 C   0  0
    5.7157    5.8264    0.0000 C   0  0
    6.4316    6.2396    0.0000 C   0  0
    7.1473    5.8264    0.0000 C   0  0
    7.8630    6.2396    0.0000 C   0  0
    8.5788    5.8264    0.0000 O   0  0
    7.8630    7.0661    0.0000 O   0  0
    7.1473    5.0000    0.0000 O   0  0
    6.4316    7.0660    0.0000 O   0  0
    5.7157    5.0000    0.0000 O   0  0
    5.1314    5.2626    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  4  8  1  0
  3  9  1  0
  2 10  1  0
  2 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050104

> <Synonyms>
LMFA01050104

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050104

> <Canonical_Smiles>
CC(O)(O)C(O)C(O)C(=O)O

> <MMDid>
21518

> <Molecular_Formula>
C5H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.04774

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1464    6.2374    0.0000 C   0  0
   17.8609    5.8249    0.0000 O   0  0
   17.1464    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0624    0.0000 O   0  0
   10.7157    5.0000    0.0000 O   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
  1 22  1  0
 14 23  1  0
 15 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050105

> <Synonyms>
LMFA01050105

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050105

> <Canonical_Smiles>
CCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21519

> <Molecular_Formula>
C18H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.25119

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.0011    5.0000    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   12.1446    5.4125    0.0000 C   0  0
   12.8591    5.0000    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2881    5.0000    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1461    5.0000    0.0000 O   0  0
   16.4316    6.2375    0.0000 O   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050106

> <Synonyms>
LMFA01050106

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050106

> <Canonical_Smiles>
OCCCCCCCC\C=C\CCCCCC(=O)O

> <MMDid>
21520

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1132    5.0000    0.0000 C   0  0
   15.8277    5.4125    0.0000 C   0  0
   16.5422    5.0000    0.0000 C   0  0
   17.2567    5.4125    0.0000 C   0  0
   17.9712    5.0000    0.0000 O   0  0
   17.2567    6.2375    0.0000 O   0  0
   10.1117    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   11.5406    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050107

> <Synonyms>
LMFA01050107

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050107

> <Canonical_Smiles>
CCCCC\C=C/CCC(O)CCCCCCCC(=O)O

> <MMDid>
21521

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.2550    5.0000    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5420    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2867    6.2374    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050108

> <Synonyms>
LMFA01050108

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050108

> <Canonical_Smiles>
CCCCCCC(O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21522

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.1445    5.8249    0.0000 C   0  0
   11.4300    6.2374    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2880    6.2374    0.0000 C   0  0
   15.0025    5.8249    0.0000 C   0  0
   15.7170    6.2374    0.0000 C   0  0
   16.4315    5.8249    0.0000 C   0  0
   17.1460    6.2374    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1460    7.0624    0.0000 O   0  0
   10.7156    5.8249    0.0000 C   0  0
   10.0011    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2867    5.0000    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 12  2  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01050109
DB02955

> <Synonyms>
LMFA01050109
Ricinoleic Acid

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01050109

> <Canonical_Smiles>
CCCCCCC(O)C\C=C\CCCCCCCC(=O)O

> <MMDid>
21523

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.2550    5.0000    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5420    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   17.2565    6.2375    0.0000 O   0  0
   10.8261    5.0001    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0001    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   11.5405    6.2374    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  2 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050110

> <Synonyms>
LMFA01050110

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050110

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(O)CCCCCCCC(=O)O

> <MMDid>
21524

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.3656    5.0000    0.0000 C   0  0
   11.6510    5.4125    0.0000 C   0  0
   13.0801    5.4125    0.0000 C   0  0
   13.7945    5.0000    0.0000 C   0  0
   14.5091    5.4125    0.0000 C   0  0
   15.2236    5.0000    0.0000 C   0  0
   15.9381    5.4125    0.0000 C   0  0
   16.6526    5.0000    0.0000 C   0  0
   17.3671    5.4125    0.0000 C   0  0
   18.0816    5.0000    0.0000 O   0  0
   17.3671    6.2375    0.0000 O   0  0
   10.8261    5.4125    0.0000 C   0  0
   10.1116    5.0001    0.0000 C   0  0
    9.3972    5.4125    0.0000 C   0  0
    8.6827    5.0001    0.0000 C   0  0
    7.9683    5.4125    0.0000 C   0  0
    7.2539    5.0001    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    9.3972    6.2374    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  2  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050112

> <Synonyms>
LMFA01050112

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050112

> <Canonical_Smiles>
CC\C=C/CCC(O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21525

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8607    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.5722    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050114

> <Synonyms>
LMFA01050114

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050114

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
21526

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.9694    5.0000    0.0000 C   0  0
   12.2549    5.4125    0.0000 C   0  0
   13.6839    5.4125    0.0000 C   0  0
   14.3984    5.0000    0.0000 C   0  0
   15.1129    5.4125    0.0000 C   0  0
   15.8274    5.0000    0.0000 C   0  0
   16.5419    5.4125    0.0000 C   0  0
   17.2564    5.0000    0.0000 C   0  0
   17.9709    5.4125    0.0000 C   0  0
   18.6854    5.0000    0.0000 O   0  0
   17.9709    6.2375    0.0000 O   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050115

> <Synonyms>
LMFA01050115

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050115

> <Canonical_Smiles>
OCCCC\C=C\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
21527

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   11.4301    5.0000    0.0000 C   0  0
   12.8590    5.0000    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2880    5.0000    0.0000 C   0  0
   15.0025    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1460    5.0000    0.0000 C   0  0
   17.8606    5.4125    0.0000 C   0  0
   18.5751    5.0000    0.0000 O   0  0
   17.8606    6.2375    0.0000 O   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050116

> <Synonyms>
LMFA01050116

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050116

> <Canonical_Smiles>
OCCCC\C=C\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
21528

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.2549    5.0000    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   12.9694    5.4125    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8275    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2564    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 C   0  0
   18.6855    5.4125    0.0000 C   0  0
   19.3999    5.0000    0.0000 O   0  0
   18.6855    6.2375    0.0000 O   0  0
   11.5405    5.4125    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2867    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 16 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050117

> <Synonyms>
LMFA01050117

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050117

> <Canonical_Smiles>
CCCCCCC(O)C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21529

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   10.7156    6.2375    0.0000 C   0  0
   12.1446    6.2375    0.0000 C   0  0
   11.4301    6.6500    0.0000 C   0  0
   12.8592    6.6500    0.0000 C   0  0
   13.5736    6.2375    0.0000 C   0  0
   14.2881    6.6500    0.0000 C   0  0
   15.0027    6.2375    0.0000 C   0  0
   15.7172    6.6500    0.0000 C   0  0
   16.4317    6.2375    0.0000 C   0  0
   17.1462    6.6500    0.0000 C   0  0
   17.8607    6.2375    0.0000 O   0  0
   17.1462    7.4750    0.0000 O   0  0
   10.0011    6.6500    0.0000 C   0  0
    9.2867    6.2375    0.0000 C   0  0
    8.5723    6.6500    0.0000 C   0  0
    7.8578    6.2375    0.0000 C   0  0
    7.1434    6.6500    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    6.6500    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    6.4288    5.4125    0.0000 C   0  0
    7.1432    5.0000    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
   16.4317    5.4125    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
  9 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050118

> <Synonyms>
LMFA01050118

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050118

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21530

> <Molecular_Formula>
C24H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.344695

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4301    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2880    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.8250    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8606    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   11.4301    6.6499    0.0000 O   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 14 22  1  0
 22 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050119

> <Synonyms>
LMFA01050119

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050119

> <Canonical_Smiles>
CCCCCC1OC1\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21531

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5735    5.4125    0.0000 C   0  0
   14.2880    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7170    5.8250    0.0000 C   0  0
   16.4315    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8605    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
   10.0011    6.6499    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 21 15  1  0
 13 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050120

> <Synonyms>
LMFA01050120

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050120

> <Canonical_Smiles>
CCCCCC1OC1C(O)\C=C\CCCCCCCC(=O)O

> <MMDid>
21532

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7157    7.2539    0.0000 C   0  0
   12.1447    7.2539    0.0000 C   0  0
   11.4302    7.6664    0.0000 C   0  0
   12.8593    7.6664    0.0000 C   0  0
   13.5738    7.2539    0.0000 C   0  0
   14.2883    7.6664    0.0000 C   0  0
   15.0028    7.2539    0.0000 C   0  0
   15.7173    7.6664    0.0000 C   0  0
   16.4318    7.2539    0.0000 C   0  0
   17.1464    7.6664    0.0000 C   0  0
   17.8609    7.2539    0.0000 O   0  0
   17.1464    8.4914    0.0000 O   0  0
   10.0012    7.6664    0.0000 C   0  0
    9.2868    7.2539    0.0000 C   0  0
    8.5723    7.6664    0.0000 C   0  0
    7.8578    7.2539    0.0000 C   0  0
    7.1434    7.6664    0.0000 C   0  0
    6.4289    7.2539    0.0000 C   0  0
    5.7144    7.6664    0.0000 C   0  0
    5.0000    7.2539    0.0000 C   0  0
   11.4302    8.4913    0.0000 O   0  0
   10.7157    6.4289    0.0000 O   0  0
    8.5723    8.4912    0.0000 O   0  0
   10.3032    5.7144    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
  1 22  1  0
 15 23  1  0
 24 22  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050121

> <Synonyms>
LMFA01050121

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050121

> <Canonical_Smiles>
CCCCCC(O)\C=C\C(OCC)C(O)CCCCCCCC(=O)O

> <MMDid>
21533

> <Molecular_Formula>
C20H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.271925

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7157    7.2539    0.0000 C   0  0
   12.1447    7.2539    0.0000 C   0  0
   11.4302    7.6664    0.0000 C   0  0
   12.8593    7.6664    0.0000 C   0  0
   13.5738    7.2539    0.0000 C   0  0
   14.2883    7.6664    0.0000 C   0  0
   15.0028    7.2539    0.0000 C   0  0
   15.7173    7.6664    0.0000 C   0  0
   16.4318    7.2539    0.0000 C   0  0
   17.1464    7.6664    0.0000 C   0  0
   17.8609    7.2539    0.0000 O   0  0
   17.1464    8.4914    0.0000 O   0  0
   10.0012    7.6664    0.0000 C   0  0
    9.2868    7.2539    0.0000 C   0  0
    8.5723    7.6664    0.0000 C   0  0
    7.8578    7.2539    0.0000 C   0  0
    7.1434    7.6664    0.0000 C   0  0
    6.4289    7.2539    0.0000 C   0  0
    5.7144    7.6664    0.0000 C   0  0
    5.0000    7.2539    0.0000 C   0  0
   11.4302    8.4913    0.0000 O   0  0
    8.5723    8.4912    0.0000 O   0  0
    9.2868    6.4289    0.0000 O   0  0
    8.8743    5.7144    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 15 22  1  0
 14 23  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050122

> <Synonyms>
LMFA01050122

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050122

> <Canonical_Smiles>
CCCCCC(O)C(OCC)\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21534

> <Molecular_Formula>
C20H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.271925

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1464    6.2374    0.0000 C   0  0
   17.8609    5.8249    0.0000 O   0  0
   17.1464    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0624    0.0000 O   0  0
   10.7157    5.0000    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
    9.2867    7.4748    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
  1 22  1  0
 15 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050123

> <Synonyms>
LMFA01050123

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050123

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21535

> <Molecular_Formula>
C18H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.23554

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4301    7.0623    0.0000 O   0  0
   10.7157    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
  1 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050126

> <Synonyms>
LMFA01050126

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050126

> <Canonical_Smiles>
CCCCC\C=C\CC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21536

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4301    6.2374    0.0000 O   0  0
    8.5722    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050127

> <Synonyms>
LMFA01050127

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050127

> <Canonical_Smiles>
CCCCCC(O)C\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21537

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4301    6.2374    0.0000 O   0  0
    8.5722    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050128

> <Synonyms>
LMFA01050128

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050128

> <Canonical_Smiles>
CCCCCC(O)\C=C\CC(O)CCCCCCCC(=O)O

> <MMDid>
21538

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2867    5.0000    0.0000 O   0  0
    8.5723    7.0623    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050129

> <Synonyms>
LMFA01050129

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050129

> <Canonical_Smiles>
CCCCCC(O)C(O)C\C=C\CCCCCCCC(=O)O

> <MMDid>
21539

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2867    5.0000    0.0000 O   0  0
    8.5723    7.0623    0.0000 O   0  0
   10.0012    7.0623    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 15 22  1  0
 13 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050130

> <Synonyms>
LMFA01050130

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050130

> <Canonical_Smiles>
CCCCCC(O)C(O)C(O)\C=C\CCCCCCCC(=O)O

> <MMDid>
21540

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    8.5723    7.0623    0.0000 O   0  0
   12.1446    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  0
  2 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050131

> <Synonyms>
LMFA01050131

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050131

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C\C(O)CCCCCCC(=O)O

> <MMDid>
21541

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4301    7.0623    0.0000 O   0  0
    7.8578    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 16 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050132

> <Synonyms>
LMFA01050132

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050132

> <Canonical_Smiles>
CCCCC(O)\C=C\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21542

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0623    0.0000 O   0  0
    9.2867    5.0000    0.0000 O   0  0
    8.5723    7.0623    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 14 22  1  0
 15 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050134

> <Synonyms>
LMFA01050134

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050134

> <Canonical_Smiles>
CCCCCC(O)C(O)\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21543

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4301    7.0623    0.0000 O   0  0
   10.7157    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
  1 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050135

> <Synonyms>
LMFA01050135

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050135

> <Canonical_Smiles>
CCCCC\C=C\CC(=O)C(O)CCCCCCCC(=O)O

> <MMDid>
21544

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4301    7.0623    0.0000 O   0  0
    9.2867    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 14 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050136

> <Synonyms>
LMFA01050136

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050136

> <Canonical_Smiles>
CCCCCCC(=O)\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21545

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8606    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4301    6.2374    0.0000 O   0  0
    8.5722    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 15 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050137

> <Synonyms>
LMFA01050137

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050137

> <Canonical_Smiles>
CCCCCC(=O)C\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21546

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   13.7946    5.0000    0.0000 C   0  0
   14.5091    5.4126    0.0000 C   0  0
   15.2236    5.0000    0.0000 C   0  0
   15.9381    5.4126    0.0000 C   0  0
   16.6526    5.0000    0.0000 O   0  0
   15.9381    6.2375    0.0000 O   0  0
   12.9696    5.0000    0.0000 C   0  0
   12.2551    5.4125    0.0000 C   0  0
   11.5407    5.0000    0.0000 C   0  0
   10.8262    5.4125    0.0000 C   0  0  1  0  0  0
   10.1117    5.0000    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.8262    6.2374    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  2  0
  1  7  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 10 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050143

> <Synonyms>
LMFA01050143

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050143

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H](O)\C=C\C=C/CCC(=O)O

> <MMDid>
21547

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   13.7945    5.0000    0.0000 C   0  0
   14.5090    5.4125    0.0000 C   0  0
   15.2235    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6526    5.0000    0.0000 C   0  0
   17.3670    5.4125    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   17.3670    6.2375    0.0000 O   0  0
   12.9695    5.0000    0.0000 C   0  0
   12.2551    5.4125    0.0000 C   0  0
   11.5406    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0  2  0  0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.5723    6.2374    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  6  8  2  0
  1  9  2  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050145

> <Synonyms>
LMFA01050145

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050145

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
21548

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   10.0012    5.8249    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   10.7156    6.2374    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    5.8249    0.0000 O   0  0
   16.4317    7.0624    0.0000 O   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0  1  0  0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  3  0
 14 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050146

> <Synonyms>
LMFA01050146

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050146

> <Canonical_Smiles>
O[C@@H](CCCCCCCCCCC(=O)O)CCCC#C

> <MMDid>
21549

> <Molecular_Formula>
C17H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.219495

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1464    6.2374    0.0000 C   0  0
   17.8609    5.8249    0.0000 O   0  0
   17.1464    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   11.4302    7.0624    0.0000 O   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
   18.5753    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 14 22  1  0
 15 23  2  0
 11 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050149

> <Synonyms>
LMFA01050149

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050149

> <Canonical_Smiles>
CCCCCC(=O)C(O)\C=C\C(O)CCCCCCCC(=O)OC

> <MMDid>
21550

> <Molecular_Formula>
C19H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.240625

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1464    6.2374    0.0000 C   0  0
   17.8609    5.8249    0.0000 O   0  0
   17.1464    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   18.5753    6.2374    0.0000 C   0  0
   10.7157    5.0000    0.0000 O   0  0
   11.4302    7.0624    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 11 21  1  0
  1 22  1  0
  3 23  2  0
 15 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050150

> <Synonyms>
LMFA01050150

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050150

> <Canonical_Smiles>
CCCCCC(O)\C=C\C(O)C(=O)CCCCCCCC(=O)OC

> <MMDid>
21551

> <Molecular_Formula>
C19H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.240625

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    6.2696    6.0395    0.0000 C   0  0
    6.9841    5.6270    0.0000 C   0  0
    7.6985    6.0395    0.0000 C   0  0
    8.4130    5.6270    0.0000 C   0  0
    9.1275    6.0395    0.0000 C   0  0
    9.8420    5.6270    0.0000 C   0  0
   10.5565    6.0395    0.0000 C   0  0
   11.2710    5.6270    0.0000 C   0  0
   11.9855    6.0395    0.0000 C   0  0
    6.2696    6.8645    0.0000 C   0  0
    5.4849    7.1195    0.0000 C   0  0
    5.0000    6.4520    0.0000 C   0  0
    5.4849    5.7846    0.0000 C   0  0
   12.6999    5.6271    0.0000 O   0  0
   11.9855    6.8645    0.0000 O   0  0
   13.4143    6.0395    0.0000 C   0  0
    5.2300    5.0000    0.0000 O   0  0
    5.2300    7.9041    0.0000 O   0  0
    6.9841    7.2771    0.0000 C   0  0
    7.6985    6.8645    0.0000 C   0  0
    8.4130    7.2771    0.0000 C   0  0
    8.4130    8.1020    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  9 14  1  0
  9 15  2  0
 14 16  1  0
 13 17  2  0
 11 18  1  0
 19 10  1  0
 20 19  2  0
 21 20  1  0
 21 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050151

> <Synonyms>
LMFA01050151

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050151

> <Canonical_Smiles>
COC(=O)CCCCCCCC1C(\C=C\C=O)C(O)CC1=O

> <MMDid>
21552

> <Molecular_Formula>
C17H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.178025

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    6.2696    6.0395    0.0000 C   0  0
    6.9840    5.6270    0.0000 C   0  0
    7.6985    6.0395    0.0000 C   0  0
    8.4130    5.6270    0.0000 C   0  0
    9.1275    6.0395    0.0000 C   0  0
    9.8420    5.6270    0.0000 O   0  0
   10.5565    6.0395    0.0000 C   0  0
    6.2696    6.8645    0.0000 C   0  0
    5.4849    7.1195    0.0000 C   0  0
    5.0000    6.4520    0.0000 C   0  0
    5.4849    5.7846    0.0000 C   0  0
    5.2300    5.0000    0.0000 O   0  0
    5.2300    7.9040    0.0000 O   0  0
    6.9840    7.2770    0.0000 C   0  0
    7.6985    6.8645    0.0000 C   0  0
    8.4130    7.2770    0.0000 C   0  0
    8.4130    8.1020    0.0000 O   0  0
    9.1275    6.8645    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
 11 12  2  0
  9 13  1  0
 14  8  1  0
 15 14  2  0
 16 15  1  0
 16 17  2  0
  5 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050152

> <Synonyms>
LMFA01050152

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050152

> <Canonical_Smiles>
COC(=O)CCCC1C(\C=C\C=O)C(O)CC1=O

> <MMDid>
21553

> <Molecular_Formula>
C13H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.115425

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7234    6.0375    0.0000 C   0  0
   12.4646    5.6094    0.0000 O   0  0
   11.7234    6.7229    0.0000 O   0  0
   10.9766    5.6094    0.0000 C   0  0
   10.2295    6.0375    0.0000 C   0  0
    9.4824    5.6094    0.0000 C   0  0
    8.7354    6.0375    0.0000 C   0  0
    7.9883    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
    7.9883    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050154

> <Synonyms>
LMFA01050154

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050154

> <Canonical_Smiles>
CCCCC(O)CCCCC(=O)O

> <MMDid>
21554

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2413    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050155

> <Synonyms>
LMFA01050155

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050155

> <Canonical_Smiles>
CCCC(O)CCCCCC(=O)O

> <MMDid>
21555

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050156

> <Synonyms>
LMFA01050156

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050156

> <Canonical_Smiles>
CC(O)CCCCCCCC(=O)O

> <MMDid>
21556

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2852    5.4175    0.0000 C   0  0
   13.0081    5.0000    0.0000 O   0  0
   12.2852    6.0859    0.0000 O   0  0
   11.5570    5.0000    0.0000 C   0  0
   10.8284    5.4175    0.0000 C   0  0
   10.0999    5.0000    0.0000 C   0  0
    9.3713    5.4175    0.0000 C   0  0
    8.6428    5.0000    0.0000 C   0  0
    7.9142    5.4175    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4571    5.4175    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050157

> <Synonyms>
LMFA01050157

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050157

> <Canonical_Smiles>
OCCCCCCC\C=C\C(=O)O

> <MMDid>
21557

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050158

> <Synonyms>
LMFA01050158

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050158

> <Canonical_Smiles>
CC(O)CCCCC\C=C\C(=O)O

> <MMDid>
21558

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.3679    5.4225    0.0000 C   0  0
   13.0989    5.0003    0.0000 O   0  0
   12.3679    6.0986    0.0000 O   0  0
   11.6313    5.0003    0.0000 C   0  0
   10.8945    5.0003    0.0000 C   0  0
   10.1577    5.4225    0.0000 C   0  0
    9.4209    5.0003    0.0000 C   0  0
    8.6841    5.4225    0.0000 C   0  0
    7.9473    5.0003    0.0000 C   0  0
    7.2104    5.4225    0.0000 C   0  0
    6.4736    5.0003    0.0000 C   0  0
    5.7368    5.4225    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050159

> <Synonyms>
LMFA01050159

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050159

> <Canonical_Smiles>
OCCCCCCC\C=C/C(=O)O

> <MMDid>
21559

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2852    5.4175    0.0000 C   0  0
   13.0081    5.0000    0.0000 O   0  0
   12.2852    6.0859    0.0000 O   0  0
   11.5570    5.0000    0.0000 C   0  0
   10.8284    5.4175    0.0000 C   0  0
   10.0999    5.0000    0.0000 C   0  0
    9.3713    5.4175    0.0000 C   0  0
    8.6428    5.0000    0.0000 C   0  0
    7.9142    5.4175    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4571    5.4175    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050160

> <Synonyms>
LMFA01050160

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050160

> <Canonical_Smiles>
OC\C=C\CCCCCCC(=O)O

> <MMDid>
21560

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.0000    6.0340    0.0000 C   0  0
    5.7446    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050161

> <Synonyms>
LMFA01050161

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050161

> <Canonical_Smiles>
CC(O)CCCCCCCCC(=O)O

> <MMDid>
21561

> <Molecular_Formula>
C11H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.156895

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4456    5.4267    0.0000 C   0  0
   13.1844    5.0000    0.0000 O   0  0
   12.4456    6.1098    0.0000 O   0  0
   11.7013    5.0000    0.0000 C   0  0
   10.9567    5.4267    0.0000 C   0  0
   10.2121    5.0000    0.0000 C   0  0
    9.4675    5.4267    0.0000 C   0  0
    8.7229    5.0000    0.0000 C   0  0
    7.9783    5.4267    0.0000 C   0  0
    7.2338    5.0000    0.0000 C   0  0
    6.4892    5.4267    0.0000 C   0  0
    5.7446    5.0000    0.0000 C   0  0
    5.0000    5.4267    0.0000 C   0  0
   10.9567    6.0338    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050162

> <Synonyms>
LMFA01050162

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050162

> <Canonical_Smiles>
CCCCCCCCC(O)CC(=O)O

> <MMDid>
21562

> <Molecular_Formula>
C11H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.156895

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.0000    6.0340    0.0000 C   0  0
   10.2120    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050163

> <Synonyms>
LMFA01050163

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050163

> <Canonical_Smiles>
CCCCCCCC(O)CCC(=O)O

> <MMDid>
21563

> <Molecular_Formula>
C11H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.156895

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.0000    6.0340    0.0000 C   0  0
   11.7012    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050164

> <Synonyms>
LMFA01050164

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050164

> <Canonical_Smiles>
OC(CCCCCCCC=C)C(=O)O

> <MMDid>
21564

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1667    5.4255    0.0000 C   0  0
   13.9034    5.0000    0.0000 O   0  0
   13.1667    6.1067    0.0000 O   0  0
   12.4245    5.0000    0.0000 C   0  0
   11.6821    5.4255    0.0000 C   0  0
   10.9396    5.0000    0.0000 C   0  0
   10.1972    5.4255    0.0000 C   0  0
    9.4547    5.0000    0.0000 C   0  0
    8.7123    5.4255    0.0000 C   0  0
    7.9698    5.0000    0.0000 C   0  0
    7.2274    5.4255    0.0000 C   0  0
    6.4849    5.0000    0.0000 C   0  0
    5.7425    5.4255    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7425    6.0309    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050165

> <Synonyms>
LMFA01050165

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050165

> <Canonical_Smiles>
CC(O)CCCCCCCCCC(=O)O

> <MMDid>
21565

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1667    5.4255    0.0000 C   0  0
   13.9034    5.0000    0.0000 O   0  0
   13.1667    6.1067    0.0000 O   0  0
   12.4245    5.0000    0.0000 C   0  0
   11.6821    5.4255    0.0000 C   0  0
   10.9396    5.0000    0.0000 C   0  0
   10.1972    5.4255    0.0000 C   0  0
    9.4547    5.0000    0.0000 C   0  0
    8.7123    5.4255    0.0000 C   0  0
    7.9698    5.0000    0.0000 C   0  0
    7.2274    5.4255    0.0000 C   0  0
    6.4849    5.0000    0.0000 C   0  0
    5.7425    5.4255    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7123    6.0309    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050166

> <Synonyms>
LMFA01050166

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050166

> <Canonical_Smiles>
CCCCCC(O)CCCCCC(=O)O

> <MMDid>
21566

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1667    5.4255    0.0000 C   0  0
   13.9034    5.0000    0.0000 O   0  0
   13.1667    6.1067    0.0000 O   0  0
   12.4245    5.0000    0.0000 C   0  0
   11.6821    5.4255    0.0000 C   0  0
   10.9396    5.0000    0.0000 C   0  0
   10.1972    5.4255    0.0000 C   0  0
    9.4547    5.0000    0.0000 C   0  0
    8.7123    5.4255    0.0000 C   0  0
    7.9698    5.0000    0.0000 C   0  0
    7.2274    5.4255    0.0000 C   0  0
    6.4849    5.0000    0.0000 C   0  0
    5.7425    5.4255    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2274    6.0309    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050167

> <Synonyms>
LMFA01050167

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050167

> <Canonical_Smiles>
CCCC(O)CCCCCCCC(=O)O

> <MMDid>
21567

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7201    5.4164    0.0000 C   0  0
   14.4412    5.0000    0.0000 O   0  0
   13.7201    6.0832    0.0000 O   0  0
   12.9937    5.0000    0.0000 C   0  0
   12.2670    5.4164    0.0000 C   0  0
   11.5403    5.0000    0.0000 C   0  0
   10.8136    5.4164    0.0000 C   0  0
   10.0869    5.0000    0.0000 C   0  0
    9.3602    5.4164    0.0000 C   0  0
    8.6335    5.0000    0.0000 C   0  0
    7.9068    5.4164    0.0000 C   0  0
    7.1801    5.0000    0.0000 C   0  0
    6.4534    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4165    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050168

> <Synonyms>
LMFA01050168

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050168

> <Canonical_Smiles>
OC\C=C\CCCCCCCCC(=O)O

> <MMDid>
21568

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1665    6.0311    0.0000 C   0  0
   13.9032    5.6056    0.0000 O   0  0
   13.1665    6.7123    0.0000 O   0  0
   12.4244    5.6056    0.0000 C   0  0
   11.6820    6.0311    0.0000 C   0  0
   10.9395    5.6056    0.0000 C   0  0
   10.1971    6.0311    0.0000 C   0  0
    9.4546    5.6056    0.0000 C   0  0
    8.7122    6.0311    0.0000 C   0  0
    7.9698    5.6056    0.0000 C   0  0
    7.2273    6.0311    0.0000 C   0  0
    6.4849    5.6056    0.0000 C   0  0
    5.7424    6.0311    0.0000 C   0  0
    5.0000    5.6056    0.0000 C   0  0
    6.4849    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050169

> <Synonyms>
LMFA01050169

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050169

> <Canonical_Smiles>
OC(CCCCCCCCC(=O)O)C=C

> <MMDid>
21569

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.8046    5.4208    0.0000 C   0  0
   14.5326    5.0003    0.0000 O   0  0
   13.8046    6.0940    0.0000 O   0  0
   13.0711    5.0003    0.0000 C   0  0
   12.3374    5.4208    0.0000 C   0  0
   11.6036    5.4208    0.0000 C   0  0
   10.8699    5.0003    0.0000 C   0  0
   10.1362    5.4208    0.0000 C   0  0
    9.4024    5.0003    0.0000 C   0  0
    8.6687    5.4208    0.0000 C   0  0
    7.9350    5.0003    0.0000 C   0  0
    7.2012    5.4208    0.0000 C   0  0
    6.4675    5.0003    0.0000 C   0  0
    5.7337    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050170

> <Synonyms>
LMFA01050170

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050170

> <Canonical_Smiles>
OCCCCCCCC\C=C/CC(=O)O

> <MMDid>
21570

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.8908    5.4246    0.0000 C   0  0
   14.6260    5.0000    0.0000 O   0  0
   13.8908    6.1044    0.0000 O   0  0
   13.1502    5.0000    0.0000 C   0  0
   12.4093    5.4246    0.0000 C   0  0
   11.6683    5.4246    0.0000 C   0  0
   10.9274    5.0000    0.0000 C   0  0
   10.1865    5.4246    0.0000 C   0  0
    9.4456    5.4246    0.0000 C   0  0
    8.7046    5.0000    0.0000 C   0  0
    7.9637    5.4246    0.0000 C   0  0
    7.2228    5.0000    0.0000 C   0  0
    6.4819    5.4246    0.0000 C   0  0
    5.7409    5.0000    0.0000 C   0  0
    5.0000    5.4247    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050171

> <Synonyms>
LMFA01050171

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050171

> <Canonical_Smiles>
OCCCCC\C=C/C\C=C/CC(=O)O

> <MMDid>
21571

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8871    5.4244    0.0000 C   0  0
   14.6219    5.0000    0.0000 O   0  0
   13.8871    6.1039    0.0000 O   0  0
   13.1468    5.0000    0.0000 C   0  0
   12.4062    5.4244    0.0000 C   0  0
   11.6655    5.0000    0.0000 C   0  0
   10.9249    5.4244    0.0000 C   0  0
   10.1843    5.0000    0.0000 C   0  0
    9.4437    5.4244    0.0000 C   0  0
    8.7031    5.0000    0.0000 C   0  0
    7.9625    5.4244    0.0000 C   0  0
    7.2218    5.0000    0.0000 C   0  0
    6.4812    5.4244    0.0000 C   0  0
    5.7406    5.0000    0.0000 C   0  0
    5.0000    5.4244    0.0000 C   0  0
   12.4062    6.0283    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050172

> <Synonyms>
LMFA01050172

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050172

> <Canonical_Smiles>
CCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21572

> <Molecular_Formula>
C13H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6067    6.0263    0.0000 C   0  0
   15.3400    5.6028    0.0000 O   0  0
   14.6067    6.7043    0.0000 O   0  0
   13.8680    5.6028    0.0000 C   0  0
   13.1290    6.0263    0.0000 C   0  0
   12.3900    5.6028    0.0000 C   0  0
   11.6510    6.0263    0.0000 C   0  0
   10.9120    5.6028    0.0000 C   0  0
   10.1730    6.0263    0.0000 C   0  0
    9.4340    5.6028    0.0000 C   0  0
    8.6950    6.0263    0.0000 C   0  0
    7.9560    5.6028    0.0000 C   0  0
    7.2170    6.0263    0.0000 C   0  0
    6.4780    5.6028    0.0000 C   0  0
    5.7390    6.0263    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
    7.9560    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050173

> <Synonyms>
LMFA01050173

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050173

> <Canonical_Smiles>
CCCCC(O)CCCCCCCCC(=O)O

> <MMDid>
21573

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6069    5.4235    0.0000 C   0  0
   15.3401    5.0000    0.0000 O   0  0
   14.6069    6.1015    0.0000 O   0  0
   13.8682    5.0000    0.0000 C   0  0
   13.1292    5.4235    0.0000 C   0  0
   12.3901    5.0000    0.0000 C   0  0
   11.6511    5.4235    0.0000 C   0  0
   10.9121    5.0000    0.0000 C   0  0
   10.1731    5.4235    0.0000 C   0  0
    9.4341    5.0000    0.0000 C   0  0
    8.6951    5.4235    0.0000 C   0  0
    7.9561    5.0000    0.0000 C   0  0
    7.2170    5.4235    0.0000 C   0  0
    6.4780    5.0000    0.0000 C   0  0
    5.7390    5.4235    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2170    6.0261    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050174

> <Synonyms>
LMFA01050174

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050174

> <Canonical_Smiles>
CCCC(O)CCCCCCCCCC(=O)O

> <MMDid>
21574

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6069    5.4235    0.0000 C   0  0
   15.3401    5.0000    0.0000 O   0  0
   14.6069    6.1015    0.0000 O   0  0
   13.8682    5.0000    0.0000 C   0  0
   13.1292    5.4235    0.0000 C   0  0
   12.3901    5.0000    0.0000 C   0  0
   11.6511    5.4235    0.0000 C   0  0
   10.9121    5.0000    0.0000 C   0  0
   10.1731    5.4235    0.0000 C   0  0
    9.4341    5.0000    0.0000 C   0  0
    8.6951    5.4235    0.0000 C   0  0
    7.9561    5.0000    0.0000 C   0  0
    7.2170    5.4235    0.0000 C   0  0
    6.4780    5.0000    0.0000 C   0  0
    5.7390    5.4235    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.1292    6.0261    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01050175
DB02767

> <Synonyms>
LMFA01050175
3-Hydroxy-Myristic Acid

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01050175

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21575

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6069    5.4235    0.0000 C   0  0
   15.3401    5.0000    0.0000 O   0  0
   14.6069    6.1015    0.0000 O   0  0
   13.8682    5.0000    0.0000 C   0  0
   13.1292    5.4235    0.0000 C   0  0
   12.3901    5.0000    0.0000 C   0  0
   11.6511    5.4235    0.0000 C   0  0
   10.9121    5.0000    0.0000 C   0  0
   10.1731    5.4235    0.0000 C   0  0
    9.4341    5.0000    0.0000 C   0  0
    8.6951    5.4235    0.0000 C   0  0
    7.9561    5.0000    0.0000 C   0  0
    7.2170    5.4235    0.0000 C   0  0
    6.4780    5.0000    0.0000 C   0  0
    5.7390    5.4235    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6511    6.0261    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050176

> <Synonyms>
LMFA01050176

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050176

> <Canonical_Smiles>
CCCCCCCCCC(O)CCCC(=O)O

> <MMDid>
21576

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6067    6.0263    0.0000 C   0  0
   15.3400    5.6028    0.0000 O   0  0
   14.6067    6.7043    0.0000 O   0  0
   13.8680    5.6028    0.0000 C   0  0
   13.1290    6.0263    0.0000 C   0  0
   12.3900    5.6028    0.0000 C   0  0
   11.6510    6.0263    0.0000 C   0  0
   10.9120    5.6028    0.0000 C   0  0
   10.1730    6.0263    0.0000 C   0  0
    9.4340    5.6028    0.0000 C   0  0
    8.6950    6.0263    0.0000 C   0  0
    7.9560    5.6028    0.0000 C   0  0
    7.2170    6.0263    0.0000 C   0  0
    6.4780    5.6028    0.0000 C   0  0
    5.7390    6.0263    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
   10.9120    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050177

> <Synonyms>
LMFA01050177

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050177

> <Canonical_Smiles>
CCCCCCCCC(O)CCCCC(=O)O

> <MMDid>
21577

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.1542    5.4156    0.0000 C   0  0
   15.8739    5.0000    0.0000 O   0  0
   15.1542    6.0811    0.0000 O   0  0
   14.4292    5.0000    0.0000 C   0  0
   13.7038    5.4156    0.0000 C   0  0
   12.9785    5.0000    0.0000 C   0  0
   12.2532    5.4156    0.0000 C   0  0
   11.5279    5.0000    0.0000 C   0  0
   10.8026    5.4156    0.0000 C   0  0
   10.0772    5.0000    0.0000 C   0  0
    9.3519    5.4156    0.0000 C   0  0
    8.6266    5.0000    0.0000 C   0  0
    7.9013    5.4156    0.0000 C   0  0
    7.1760    5.0000    0.0000 C   0  0
    6.4506    5.4156    0.0000 C   0  0
    5.7253    5.0000    0.0000 C   0  0
    5.0000    5.4158    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050178

> <Synonyms>
LMFA01050178

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050178

> <Canonical_Smiles>
OC\C=C\CCCCCCCCCCC(=O)O

> <MMDid>
21578

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.2399    5.4195    0.0000 C   0  0
   15.9657    5.0003    0.0000 O   0  0
   15.2399    6.0906    0.0000 O   0  0
   14.5088    5.0003    0.0000 C   0  0
   13.7774    5.4195    0.0000 C   0  0
   13.0459    5.0003    0.0000 C   0  0
   12.3145    5.4195    0.0000 C   0  0
   11.5830    5.0003    0.0000 C   0  0
   10.8516    5.4195    0.0000 C   0  0
   10.1201    5.0003    0.0000 C   0  0
    9.3887    5.4195    0.0000 C   0  0
    8.6572    5.0003    0.0000 C   0  0
    7.9258    5.4195    0.0000 C   0  0
    7.1943    5.0003    0.0000 C   0  0
    6.4629    5.0003    0.0000 C   0  0
    5.7314    5.4195    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050179

> <Synonyms>
LMFA01050179

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050179

> <Canonical_Smiles>
OC\C=C/CCCCCCCCCCC(=O)O

> <MMDid>
21579

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6067    6.0263    0.0000 C   0  0
   15.3400    5.6028    0.0000 O   0  0
   14.6067    6.7043    0.0000 O   0  0
   13.8680    5.6028    0.0000 C   0  0
   13.1290    6.0263    0.0000 C   0  0
   12.3900    5.6028    0.0000 C   0  0
   11.6510    6.0263    0.0000 C   0  0
   10.9120    5.6028    0.0000 C   0  0
   10.1730    6.0263    0.0000 C   0  0
    9.4340    5.6028    0.0000 C   0  0
    8.6950    6.0263    0.0000 C   0  0
    7.9560    5.6028    0.0000 C   0  0
    7.2170    6.0263    0.0000 C   0  0
    6.4780    5.6028    0.0000 C   0  0
    5.7390    6.0263    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
    6.4780    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050180

> <Synonyms>
LMFA01050180

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050180

> <Canonical_Smiles>
OC(CCCCCCCCCCC(=O)O)C=C

> <MMDid>
21580

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   15.2399    5.4195    0.0000 C   0  0
   15.9657    5.0003    0.0000 O   0  0
   15.2399    6.0906    0.0000 O   0  0
   14.5088    5.0003    0.0000 C   0  0
   13.7774    5.4195    0.0000 C   0  0
   13.0459    5.0003    0.0000 C   0  0
   12.3145    5.4195    0.0000 C   0  0
   11.5830    5.4195    0.0000 C   0  0
   10.8516    5.0003    0.0000 C   0  0
   10.1201    5.4195    0.0000 C   0  0
    9.3887    5.0003    0.0000 C   0  0
    8.6572    5.4195    0.0000 C   0  0
    7.9258    5.0003    0.0000 C   0  0
    7.1943    5.4195    0.0000 C   0  0
    6.4629    5.0003    0.0000 C   0  0
    5.7314    5.4195    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050181

> <Synonyms>
LMFA01050181

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050181

> <Canonical_Smiles>
OCCCCCCCC\C=C/CCCC(=O)O

> <MMDid>
21581

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.8709    5.4156    0.0000 C   0  0
   16.5900    5.0003    0.0000 O   0  0
   15.8709    6.0806    0.0000 O   0  0
   15.1465    5.0003    0.0000 C   0  0
   14.4217    5.4156    0.0000 C   0  0
   13.6970    5.0003    0.0000 C   0  0
   12.9722    5.4156    0.0000 C   0  0
   12.2475    5.0003    0.0000 C   0  0
   11.5227    5.4156    0.0000 C   0  0
   10.7980    5.0003    0.0000 C   0  0
   10.0732    5.4156    0.0000 C   0  0
    9.3485    5.0003    0.0000 C   0  0
    8.6237    5.4156    0.0000 C   0  0
    7.8990    5.0003    0.0000 C   0  0
    7.1742    5.4156    0.0000 C   0  0
    6.4495    5.0003    0.0000 C   0  0
    5.7247    5.4156    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050182

> <Synonyms>
LMFA01050182

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050182

> <Canonical_Smiles>
OCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21582

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3262    5.4227    0.0000 C   0  0
   16.0581    5.0000    0.0000 O   0  0
   15.3262    6.0994    0.0000 O   0  0
   14.5889    5.0000    0.0000 C   0  0
   13.8513    5.4227    0.0000 C   0  0
   13.1137    5.0000    0.0000 C   0  0
   12.3761    5.4227    0.0000 C   0  0
   11.6385    5.0000    0.0000 C   0  0
   10.9009    5.4227    0.0000 C   0  0
   10.1632    5.0000    0.0000 C   0  0
    9.4256    5.4227    0.0000 C   0  0
    8.6880    5.0000    0.0000 C   0  0
    7.9504    5.4227    0.0000 C   0  0
    7.2128    5.0000    0.0000 C   0  0
    6.4752    5.4227    0.0000 C   0  0
    5.7376    5.0000    0.0000 C   0  0
    5.0000    5.4227    0.0000 C   0  0
   13.8513    6.0241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050183

> <Synonyms>
LMFA01050183

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050183

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21583

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.4839    6.0400    0.0000 C   0  0
   16.2269    5.6108    0.0000 O   0  0
   15.4839    6.7271    0.0000 O   0  0
   14.7353    5.6108    0.0000 C   0  0
   13.9864    6.0400    0.0000 C   0  0
   13.2376    5.6108    0.0000 C   0  0
   12.4887    6.0400    0.0000 C   0  0
   11.7398    5.6108    0.0000 C   0  0
   10.9910    6.0400    0.0000 C   0  0
   10.2421    5.6108    0.0000 C   0  0
    9.4932    6.0400    0.0000 C   0  0
    8.7443    5.6108    0.0000 C   0  0
    7.9955    6.0400    0.0000 C   0  0
    7.2466    5.6108    0.0000 C   0  0
    6.4977    6.0400    0.0000 C   0  0
    5.7489    5.6108    0.0000 C   0  0
    5.0000    6.0400    0.0000 C   0  0
   13.9864    6.6506    0.0000 O   0  0
    7.2466    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  1  0
 14 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050184

> <Synonyms>
LMFA01050184

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050184

> <Canonical_Smiles>
CCCC(O)CCCCCCCCC(O)CC(=O)O

> <MMDid>
21584

> <Molecular_Formula>
C15H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.21441

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3260    6.0243    0.0000 C   0  0
   16.0579    5.6017    0.0000 O   0  0
   15.3260    6.7011    0.0000 O   0  0
   14.5887    5.6017    0.0000 C   0  0
   13.8511    6.0243    0.0000 C   0  0
   13.1136    5.6017    0.0000 C   0  0
   12.3760    6.0243    0.0000 C   0  0
   11.6384    5.6017    0.0000 C   0  0
   10.9008    6.0243    0.0000 C   0  0
   10.1632    5.6017    0.0000 C   0  0
    9.4256    6.0243    0.0000 C   0  0
    8.6880    5.6017    0.0000 C   0  0
    7.9504    6.0243    0.0000 C   0  0
    7.2128    5.6017    0.0000 C   0  0
    6.4752    6.0243    0.0000 C   0  0
    5.7376    5.6017    0.0000 C   0  0
    5.0000    6.0243    0.0000 C   0  0
   13.1136    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050185

> <Synonyms>
LMFA01050185

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050185

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CCC(=O)O

> <MMDid>
21585

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.4837    6.0400    0.0000 C   0  0
   16.2267    5.6108    0.0000 O   0  0
   15.4837    6.7271    0.0000 O   0  0
   14.7352    5.6108    0.0000 C   0  0
   13.9863    6.0400    0.0000 C   0  0
   13.2374    5.6108    0.0000 C   0  0
   12.4886    6.0400    0.0000 C   0  0
   11.7397    5.6108    0.0000 C   0  0
   10.9909    6.0400    0.0000 C   0  0
   10.2420    5.6108    0.0000 C   0  0
    9.4932    6.0400    0.0000 C   0  0
    8.7443    5.6108    0.0000 C   0  0
    7.9954    6.0400    0.0000 C   0  0
    7.2466    5.6108    0.0000 C   0  0
    6.4977    6.0400    0.0000 C   0  0
    5.7489    5.6108    0.0000 C   0  0
    5.0000    6.0400    0.0000 C   0  0
   13.2374    5.0000    0.0000 O   0  0
    7.2466    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 14 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050186

> <Synonyms>
LMFA01050186

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050186

> <Canonical_Smiles>
CCCC(O)CCCCCCCC(O)CCC(=O)O

> <MMDid>
21586

> <Molecular_Formula>
C15H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.21441

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7364    6.0224    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050187

> <Synonyms>
LMFA01050187

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050187

> <Canonical_Smiles>
CC(O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21587

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.5727    6.0224    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050188

> <Synonyms>
LMFA01050188

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050188

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21588

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.2053    6.0375    0.0000 C   0  0
   16.9466    5.6094    0.0000 O   0  0
   16.2053    6.7229    0.0000 O   0  0
   15.4586    5.6094    0.0000 C   0  0
   14.7116    6.0375    0.0000 C   0  0
   13.9645    5.6094    0.0000 C   0  0
   13.2175    6.0375    0.0000 C   0  0
   12.4704    5.6094    0.0000 C   0  0
   11.7234    6.0375    0.0000 C   0  0
   10.9763    5.6094    0.0000 C   0  0
   10.2293    6.0375    0.0000 C   0  0
    9.4823    5.6094    0.0000 C   0  0
    8.7352    6.0375    0.0000 C   0  0
    7.9882    5.6094    0.0000 C   0  0
    7.2411    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7470    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
   13.9645    5.0000    0.0000 O   0  0
    7.9882    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 14 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050189

> <Synonyms>
LMFA01050189

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050189

> <Canonical_Smiles>
CCCCC(O)CCCCCCCC(O)CCC(=O)O

> <MMDid>
21589

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.1000    6.0224    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050190

> <Synonyms>
LMFA01050190

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050190

> <Canonical_Smiles>
CCCCCCCCCCCC(O)CCCC(=O)O

> <MMDid>
21590

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.2055    6.0375    0.0000 C   0  0
   16.9467    5.6094    0.0000 O   0  0
   16.2055    6.7229    0.0000 O   0  0
   15.4587    5.6094    0.0000 C   0  0
   14.7117    6.0375    0.0000 C   0  0
   13.9646    5.6094    0.0000 C   0  0
   13.2176    6.0375    0.0000 C   0  0
   12.4705    5.6094    0.0000 C   0  0
   11.7235    6.0375    0.0000 C   0  0
   10.9764    5.6094    0.0000 C   0  0
   10.2294    6.0375    0.0000 C   0  0
    9.4823    5.6094    0.0000 C   0  0
    8.7353    6.0375    0.0000 C   0  0
    7.9882    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
   10.2294    6.6466    0.0000 O   0  0
    9.4823    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 12 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050191

> <Synonyms>
LMFA01050191

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050191

> <Canonical_Smiles>
CCCCCCC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21591

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3063    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8637    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4152    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9667    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5182    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0697    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6212    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1727    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7242    5.0000    0.0000 C   0  0
    5.0000    5.4151    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050192

> <Synonyms>
LMFA01050192

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050192

> <Canonical_Smiles>
OCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
21592

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.6745    5.4184    0.0000 C   0  0
   17.3985    5.0003    0.0000 O   0  0
   16.6745    6.0879    0.0000 O   0  0
   15.9451    5.0003    0.0000 C   0  0
   15.2154    5.4184    0.0000 C   0  0
   14.4858    5.0003    0.0000 C   0  0
   13.7561    5.4184    0.0000 C   0  0
   13.0264    5.0003    0.0000 C   0  0
   12.2967    5.4184    0.0000 C   0  0
   11.5671    5.0003    0.0000 C   0  0
   10.8374    5.4184    0.0000 C   0  0
   10.1077    5.4184    0.0000 C   0  0
    9.3780    5.0003    0.0000 C   0  0
    8.6484    5.4184    0.0000 C   0  0
    7.9187    5.0003    0.0000 C   0  0
    7.1890    5.4184    0.0000 C   0  0
    6.4593    5.0003    0.0000 C   0  0
    5.7297    5.4184    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050193

> <Synonyms>
LMFA01050193

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050193

> <Canonical_Smiles>
OCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
21593

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7635    6.0211    0.0000 C   0  0
   17.4930    5.5997    0.0000 O   0  0
   16.7635    6.6956    0.0000 O   0  0
   16.0286    5.5997    0.0000 C   0  0
   15.2933    6.0211    0.0000 C   0  0
   14.5581    5.5997    0.0000 C   0  0
   13.8229    6.0211    0.0000 C   0  0
   13.0876    5.5997    0.0000 C   0  0
   12.3524    6.0211    0.0000 C   0  0
   11.6172    5.5997    0.0000 C   0  0
   10.8819    6.0211    0.0000 C   0  0
   10.1467    5.5997    0.0000 C   0  0
    9.4114    6.0211    0.0000 C   0  0
    8.6762    5.5997    0.0000 C   0  0
    7.9410    6.0211    0.0000 C   0  0
    7.2057    5.5997    0.0000 C   0  0
    6.4705    6.0211    0.0000 C   0  0
    5.7352    5.5997    0.0000 C   0  0
    5.0000    6.0211    0.0000 C   0  0
    8.6762    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050194

> <Synonyms>
LMFA01050194

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050194

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C\CCCCCCC(=O)O

> <MMDid>
21594

> <Molecular_Formula>
C17H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.219495

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7635    6.0211    0.0000 C   0  0
   17.4930    5.5997    0.0000 O   0  0
   16.7635    6.6956    0.0000 O   0  0
   16.0286    5.5997    0.0000 C   0  0
   15.2933    6.0211    0.0000 C   0  0
   14.5581    5.5997    0.0000 C   0  0
   13.8229    6.0211    0.0000 C   0  0
   13.0876    5.5997    0.0000 C   0  0
   12.3524    6.0211    0.0000 C   0  0
   11.6172    5.5997    0.0000 C   0  0
   10.8819    6.0211    0.0000 C   0  0
   10.1467    5.5997    0.0000 C   0  0
    9.4114    6.0211    0.0000 C   0  0
    8.6762    5.5997    0.0000 C   0  0
    7.9410    6.0211    0.0000 C   0  0
    7.2057    5.5997    0.0000 C   0  0
    6.4705    6.0211    0.0000 C   0  0
    5.7352    5.5997    0.0000 C   0  0
    5.0000    6.0211    0.0000 C   0  0
    8.6762    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050195

> <Synonyms>
LMFA01050195

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050195

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
21595

> <Molecular_Formula>
C17H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.203845

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6470    6.0332    0.0000 C   0  0
   18.3852    5.6068    0.0000 O   0  0
   17.6470    6.7158    0.0000 O   0  0
   16.9033    5.6068    0.0000 C   0  0
   16.1594    6.0332    0.0000 C   0  0
   15.4154    5.6068    0.0000 C   0  0
   14.6715    6.0332    0.0000 C   0  0
   13.9275    5.6068    0.0000 C   0  0
   13.1835    6.0332    0.0000 C   0  0
   12.4396    5.6068    0.0000 C   0  0
   11.6956    6.0332    0.0000 C   0  0
   10.9517    5.6068    0.0000 C   0  0
   10.2077    6.0332    0.0000 C   0  0
    9.4638    5.6068    0.0000 C   0  0
    8.7198    6.0332    0.0000 C   0  0
    7.9758    5.6068    0.0000 C   0  0
    7.2319    6.0332    0.0000 C   0  0
    6.4879    5.6068    0.0000 C   0  0
    5.7440    6.0332    0.0000 C   0  0
    5.0000    5.6068    0.0000 C   0  0
    7.2319    6.6398    0.0000 O   0  0
    6.4879    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050196

> <Synonyms>
LMFA01050196

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050196

> <Canonical_Smiles>
CCC(O)C(O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21596

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6468    6.0332    0.0000 C   0  0
   18.3850    5.6068    0.0000 O   0  0
   17.6468    6.7157    0.0000 O   0  0
   16.9032    5.6068    0.0000 C   0  0
   16.1593    6.0332    0.0000 C   0  0
   15.4153    5.6068    0.0000 C   0  0
   14.6714    6.0332    0.0000 C   0  0
   13.9274    5.6068    0.0000 C   0  0
   13.1835    6.0332    0.0000 C   0  0
   12.4395    5.6068    0.0000 C   0  0
   11.6956    6.0332    0.0000 C   0  0
   10.9516    5.6068    0.0000 C   0  0
   10.2077    6.0332    0.0000 C   0  0
    9.4637    5.6068    0.0000 C   0  0
    8.7198    6.0332    0.0000 C   0  0
    7.9758    5.6068    0.0000 C   0  0
    7.2319    6.0332    0.0000 C   0  0
    6.4879    5.6068    0.0000 C   0  0
    5.7440    6.0332    0.0000 C   0  0
    5.0000    5.6068    0.0000 C   0  0
   15.4153    5.0000    0.0000 O   0  0
    7.9758    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 16 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050197

> <Synonyms>
LMFA01050197

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050197

> <Canonical_Smiles>
CCCCC(O)CCCCCCCCCC(O)CCC(=O)O

> <MMDid>
21597

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6470    6.0332    0.0000 C   0  0
   18.3852    5.6068    0.0000 O   0  0
   17.6470    6.7158    0.0000 O   0  0
   16.9033    5.6068    0.0000 C   0  0
   16.1594    6.0332    0.0000 C   0  0
   15.4154    5.6068    0.0000 C   0  0
   14.6715    6.0332    0.0000 C   0  0
   13.9275    5.6068    0.0000 C   0  0
   13.1835    6.0332    0.0000 C   0  0
   12.4396    5.6068    0.0000 C   0  0
   11.6956    6.0332    0.0000 C   0  0
   10.9517    5.6068    0.0000 C   0  0
   10.2077    6.0332    0.0000 C   0  0
    9.4638    5.6068    0.0000 C   0  0
    8.7198    6.0332    0.0000 C   0  0
    7.9758    5.6068    0.0000 C   0  0
    7.2319    6.0332    0.0000 C   0  0
    6.4879    5.6068    0.0000 C   0  0
    5.7440    6.0332    0.0000 C   0  0
    5.0000    5.6068    0.0000 C   0  0
   11.6956    6.6398    0.0000 O   0  0
    7.9758    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 16 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050198

> <Synonyms>
LMFA01050198

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050198

> <Canonical_Smiles>
CCCCC(O)CCCCC(O)CCCCCCCC(=O)O

> <MMDid>
21598

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050199

> <Synonyms>
LMFA01050199

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050199

> <Canonical_Smiles>
CCCCCCC(O)\C=C\CCCCCCCCC(=O)O

> <MMDid>
21599

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5673    5.4236    0.0000 C   0  0
   18.3008    5.0000    0.0000 O   0  0
   17.5673    6.1019    0.0000 O   0  0
   16.8283    5.0000    0.0000 C   0  0
   16.0890    5.4236    0.0000 C   0  0
   15.3498    5.0000    0.0000 C   0  0
   14.6105    5.4236    0.0000 C   0  0
   13.8712    5.0000    0.0000 C   0  0
   13.1320    5.4236    0.0000 C   0  0
   12.3927    5.0000    0.0000 C   0  0
   11.6534    5.4236    0.0000 C   0  0
   10.9142    5.0000    0.0000 C   0  0
   10.1749    5.0000    0.0000 C   0  0
    9.4356    5.4236    0.0000 C   0  0
    8.6964    5.0000    0.0000 C   0  0
    7.9571    5.4236    0.0000 C   0  0
    7.2178    5.0000    0.0000 C   0  0
    6.4785    5.4236    0.0000 C   0  0
    5.7393    5.0000    0.0000 C   0  0
    5.0000    5.4236    0.0000 C   0  0
   11.6534    6.0265    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050200

> <Synonyms>
LMFA01050200

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050200

> <Canonical_Smiles>
CCCCCCC\C=C/C(O)CCCCCCCC(=O)O

> <MMDid>
21600

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6083    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050201

> <Synonyms>
LMFA01050201

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050201

> <Canonical_Smiles>
CCCCC\C=C\CCC(O)CCCCCCCC(=O)O

> <MMDid>
21601

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5671    6.0266    0.0000 C   0  0
   18.3006    5.6030    0.0000 O   0  0
   17.5671    6.7049    0.0000 O   0  0
   16.8282    5.6030    0.0000 C   0  0
   16.0889    6.0266    0.0000 C   0  0
   15.3496    5.6030    0.0000 C   0  0
   14.6104    6.0266    0.0000 C   0  0
   13.8711    5.6030    0.0000 C   0  0
   13.1319    6.0266    0.0000 C   0  0
   12.3926    5.6030    0.0000 C   0  0
   11.6533    6.0266    0.0000 C   0  0
   10.9141    6.0266    0.0000 C   0  0
   10.1748    5.6030    0.0000 C   0  0
    9.4356    6.0266    0.0000 C   0  0
    8.6963    5.6030    0.0000 C   0  0
    7.9570    6.0266    0.0000 C   0  0
    7.2178    5.6030    0.0000 C   0  0
    6.4785    6.0266    0.0000 C   0  0
    5.7393    5.6030    0.0000 C   0  0
    5.0000    6.0266    0.0000 C   0  0
    5.7393    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050202

> <Synonyms>
LMFA01050202

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050202

> <Canonical_Smiles>
CC(O)CCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
21602

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.1084    5.4176    0.0000 C   0  0
   18.8310    5.0003    0.0000 O   0  0
   18.1084    6.0858    0.0000 O   0  0
   17.3805    5.0003    0.0000 C   0  0
   16.6522    5.4176    0.0000 C   0  0
   15.9239    5.0003    0.0000 C   0  0
   15.1957    5.4176    0.0000 C   0  0
   14.4674    5.0003    0.0000 C   0  0
   13.7391    5.4176    0.0000 C   0  0
   13.0109    5.0003    0.0000 C   0  0
   12.2826    5.4176    0.0000 C   0  0
   11.5544    5.4176    0.0000 C   0  0
   10.8261    5.0003    0.0000 C   0  0
   10.0978    5.4176    0.0000 C   0  0
    9.3696    5.0003    0.0000 C   0  0
    8.6413    5.4176    0.0000 C   0  0
    7.9130    5.0003    0.0000 C   0  0
    7.1848    5.4176    0.0000 C   0  0
    6.4565    5.0003    0.0000 C   0  0
    5.7283    5.4176    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050203

> <Synonyms>
LMFA01050203

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050203

> <Canonical_Smiles>
OCCCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
21603

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6536    6.0337    0.0000 C   0  0
   18.3922    5.6072    0.0000 O   0  0
   17.6536    6.7167    0.0000 O   0  0
   16.9096    5.6072    0.0000 C   0  0
   16.1652    6.0337    0.0000 C   0  0
   15.4209    5.6072    0.0000 C   0  0
   14.6765    6.0337    0.0000 C   0  0
   13.9322    5.6072    0.0000 C   0  0
   13.1878    6.0337    0.0000 C   0  0
   12.4435    5.6072    0.0000 C   0  0
   11.6991    6.0337    0.0000 C   0  0
   10.9548    6.0337    0.0000 C   0  0
   10.2104    5.6072    0.0000 C   0  0
    9.4661    6.0337    0.0000 C   0  0
    8.7217    6.0337    0.0000 C   0  0
    7.9774    5.6072    0.0000 C   0  0
    7.2330    6.0337    0.0000 C   0  0
    6.4887    5.6072    0.0000 C   0  0
    5.7443    6.0337    0.0000 C   0  0
    5.0000    5.6072    0.0000 C   0  0
   13.9322    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050204

> <Synonyms>
LMFA01050204

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050204

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCC(O)CCCCC(=O)O

> <MMDid>
21604

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.7413    6.0409    0.0000 C   0  0
   18.4850    5.6114    0.0000 O   0  0
   17.7413    6.7285    0.0000 O   0  0
   16.9921    5.6114    0.0000 C   0  0
   16.2426    6.0409    0.0000 C   0  0
   15.4931    5.6114    0.0000 C   0  0
   14.7436    6.0409    0.0000 C   0  0
   13.9941    5.6114    0.0000 C   0  0
   13.2446    6.0409    0.0000 C   0  0
   12.4951    5.6114    0.0000 C   0  0
   11.7456    6.0409    0.0000 C   0  0
   10.9961    6.0409    0.0000 C   0  0
   10.2465    5.6114    0.0000 C   0  0
    9.4970    6.0409    0.0000 C   0  0
    8.7475    6.0409    0.0000 C   0  0
    7.9980    5.6114    0.0000 C   0  0
    7.2485    6.0409    0.0000 C   0  0
    6.4990    6.0409    0.0000 C   0  0
    5.7495    5.6114    0.0000 C   0  0
    5.0000    6.0409    0.0000 C   0  0
   16.9921    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050205

> <Synonyms>
LMFA01050205

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050205

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCC(O)C(=O)O

> <MMDid>
21605

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6353    6.0163    0.0000 C   0  0
   20.3614    5.5969    0.0000 O   0  0
   19.6353    6.6877    0.0000 O   0  0
   18.9039    5.5969    0.0000 C   0  0
   18.1721    6.0163    0.0000 C   0  0
   17.4403    5.5969    0.0000 C   0  0
   16.7085    6.0163    0.0000 C   0  0
   15.9767    5.5969    0.0000 C   0  0
   15.2450    6.0163    0.0000 C   0  0
   14.5132    5.5969    0.0000 C   0  0
   13.7814    6.0163    0.0000 C   0  0
   13.0496    5.5969    0.0000 C   0  0
   12.3178    6.0163    0.0000 C   0  0
   11.5860    5.5969    0.0000 C   0  0
   10.8543    6.0163    0.0000 C   0  0
   10.1225    5.5969    0.0000 C   0  0
    9.3907    6.0163    0.0000 C   0  0
    8.6589    5.5969    0.0000 C   0  0
    7.9271    6.0163    0.0000 C   0  0
    7.1953    5.5969    0.0000 C   0  0
    6.4636    6.0163    0.0000 C   0  0
    5.7318    5.5969    0.0000 C   0  0
    5.0000    6.0163    0.0000 C   0  0
   10.1225    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050207

> <Synonyms>
LMFA01050207

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050207

> <Canonical_Smiles>
CCCCCCCC(O)CCCCCCCCCCCCC(=O)O

> <MMDid>
21606

> <Molecular_Formula>
C21H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.313395

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6355    5.4194    0.0000 C   0  0
   20.3616    5.0000    0.0000 O   0  0
   19.6355    6.0908    0.0000 O   0  0
   18.9040    5.0000    0.0000 C   0  0
   18.1722    5.4194    0.0000 C   0  0
   17.4404    5.0000    0.0000 C   0  0
   16.7086    5.4194    0.0000 C   0  0
   15.9769    5.0000    0.0000 C   0  0
   15.2451    5.4194    0.0000 C   0  0
   14.5133    5.0000    0.0000 C   0  0
   13.7815    5.4194    0.0000 C   0  0
   13.0497    5.0000    0.0000 C   0  0
   12.3179    5.4194    0.0000 C   0  0
   11.5861    5.0000    0.0000 C   0  0
   10.8543    5.4194    0.0000 C   0  0
   10.1225    5.0000    0.0000 C   0  0
    9.3907    5.4194    0.0000 C   0  0
    8.6590    5.0000    0.0000 C   0  0
    7.9272    5.4194    0.0000 C   0  0
    7.1954    5.0000    0.0000 C   0  0
    6.4636    5.4194    0.0000 C   0  0
    5.7318    5.0000    0.0000 C   0  0
    5.0000    5.4194    0.0000 C   0  0
    9.3907    6.0161    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050208

> <Synonyms>
LMFA01050208

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050208

> <Canonical_Smiles>
CCCCCCC(O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21607

> <Molecular_Formula>
C21H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.313395

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6353    6.0163    0.0000 C   0  0
   20.3614    5.5969    0.0000 O   0  0
   19.6353    6.6877    0.0000 O   0  0
   18.9039    5.5969    0.0000 C   0  0
   18.1721    6.0163    0.0000 C   0  0
   17.4403    5.5969    0.0000 C   0  0
   16.7085    6.0163    0.0000 C   0  0
   15.9767    5.5969    0.0000 C   0  0
   15.2450    6.0163    0.0000 C   0  0
   14.5132    5.5969    0.0000 C   0  0
   13.7814    6.0163    0.0000 C   0  0
   13.0496    5.5969    0.0000 C   0  0
   12.3178    6.0163    0.0000 C   0  0
   11.5860    5.5969    0.0000 C   0  0
   10.8543    6.0163    0.0000 C   0  0
   10.1225    5.5969    0.0000 C   0  0
    9.3907    6.0163    0.0000 C   0  0
    8.6589    5.5969    0.0000 C   0  0
    7.9271    6.0163    0.0000 C   0  0
    7.1953    5.5969    0.0000 C   0  0
    6.4636    6.0163    0.0000 C   0  0
    5.7318    5.5969    0.0000 C   0  0
    5.0000    6.0163    0.0000 C   0  0
   18.9039    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  4 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050209

> <Synonyms>
LMFA01050209

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050209

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21608

> <Molecular_Formula>
C21H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.313395

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.5251    6.0267    0.0000 C   0  0
   21.2587    5.6030    0.0000 O   0  0
   20.5251    6.7050    0.0000 O   0  0
   19.7861    5.6030    0.0000 C   0  0
   19.0468    6.0267    0.0000 C   0  0
   18.3075    5.6030    0.0000 C   0  0
   17.5682    6.0267    0.0000 C   0  0
   16.8289    5.6030    0.0000 C   0  0
   16.0896    6.0267    0.0000 C   0  0
   15.3503    5.6030    0.0000 C   0  0
   14.6110    6.0267    0.0000 C   0  0
   13.8717    5.6030    0.0000 C   0  0
   13.1324    6.0267    0.0000 C   0  0
   12.3931    5.6030    0.0000 C   0  0
   11.6537    6.0267    0.0000 C   0  0
   10.9144    5.6030    0.0000 C   0  0
   10.1751    6.0267    0.0000 C   0  0
    9.4358    5.6030    0.0000 C   0  0
    8.6965    6.0267    0.0000 C   0  0
    7.9572    5.6030    0.0000 C   0  0
    7.2179    6.0267    0.0000 C   0  0
    6.4786    5.6030    0.0000 C   0  0
    5.7393    6.0267    0.0000 C   0  0
    5.0000    5.6030    0.0000 C   0  0
   11.6537    6.6296    0.0000 O   0  0
   10.9144    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 16 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050211

> <Synonyms>
LMFA01050211

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050211

> <Canonical_Smiles>
CCCCCCCCC(O)C(O)CCCCCCCCCCCC(=O)O

> <MMDid>
21609

> <Molecular_Formula>
C22H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.32396

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.3188    5.4135    0.0000 C   0  0
   23.0348    5.0000    0.0000 O   0  0
   22.3188    6.0756    0.0000 O   0  0
   21.5975    5.0000    0.0000 C   0  0
   20.8758    5.4135    0.0000 C   0  0
   20.1542    5.0000    0.0000 C   0  0
   19.4326    5.4135    0.0000 C   0  0
   18.7109    5.0000    0.0000 C   0  0
   17.9893    5.4135    0.0000 C   0  0
   17.2677    5.0000    0.0000 C   0  0
   16.5461    5.4135    0.0000 C   0  0
   15.8244    5.0000    0.0000 C   0  0
   15.1028    5.4135    0.0000 C   0  0
   14.3812    5.0000    0.0000 C   0  0
   13.6595    5.4135    0.0000 C   0  0
   12.9379    5.0000    0.0000 C   0  0
   12.2163    5.4135    0.0000 C   0  0
   11.4947    5.0000    0.0000 C   0  0
   10.7730    5.4135    0.0000 C   0  0
   10.0514    5.0000    0.0000 C   0  0
    9.3298    5.4135    0.0000 C   0  0
    8.6081    5.0000    0.0000 C   0  0
    7.8865    5.4135    0.0000 C   0  0
    7.1649    5.0000    0.0000 C   0  0
    6.4433    5.4135    0.0000 C   0  0
    5.7216    5.0000    0.0000 C   0  0
    5.0000    5.4136    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050213

> <Synonyms>
LMFA01050213

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050213

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21610

> <Molecular_Formula>
C24H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.360345

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.7876    5.4183    0.0000 C   0  0
   22.5118    5.0000    0.0000 O   0  0
   21.7876    6.0880    0.0000 O   0  0
   21.0580    5.0000    0.0000 C   0  0
   20.3281    5.4183    0.0000 C   0  0
   19.5982    5.0000    0.0000 C   0  0
   18.8683    5.4183    0.0000 C   0  0
   18.1384    5.0000    0.0000 C   0  0
   17.4084    5.4183    0.0000 C   0  0
   16.6785    5.0000    0.0000 C   0  0
   15.9486    5.4183    0.0000 C   0  0
   15.2187    5.0000    0.0000 C   0  0
   14.4888    5.4183    0.0000 C   0  0
   13.7589    5.0000    0.0000 C   0  0
   13.0290    5.4183    0.0000 C   0  0
   12.2991    5.0000    0.0000 C   0  0
   11.5692    5.4183    0.0000 C   0  0
   10.8393    5.0000    0.0000 C   0  0
   10.1094    5.4183    0.0000 C   0  0
    9.3795    5.0000    0.0000 C   0  0
    8.6495    5.4183    0.0000 C   0  0
    7.9196    5.0000    0.0000 C   0  0
    7.1897    5.4183    0.0000 C   0  0
    6.4598    5.0000    0.0000 C   0  0
    5.7299    5.4183    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   20.3281    6.0135    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050214

> <Synonyms>
LMFA01050214

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050214

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21611

> <Molecular_Formula>
C24H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.360345

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.4080    5.4160    0.0000 C   0  0
   23.1277    5.0003    0.0000 O   0  0
   22.4080    6.0815    0.0000 O   0  0
   21.6830    5.0003    0.0000 C   0  0
   20.9576    5.4160    0.0000 C   0  0
   20.2323    5.0003    0.0000 C   0  0
   19.5070    5.4160    0.0000 C   0  0
   18.7816    5.0003    0.0000 C   0  0
   18.0563    5.4160    0.0000 C   0  0
   17.3309    5.0003    0.0000 C   0  0
   16.6056    5.4160    0.0000 C   0  0
   15.8802    5.0003    0.0000 C   0  0
   15.1549    5.0003    0.0000 C   0  0
   14.4295    5.4160    0.0000 C   0  0
   13.7042    5.0003    0.0000 C   0  0
   12.9788    5.4160    0.0000 C   0  0
   12.2535    5.0003    0.0000 C   0  0
   11.5281    5.4160    0.0000 C   0  0
   10.8028    5.0003    0.0000 C   0  0
   10.0774    5.4160    0.0000 C   0  0
    9.3521    5.0003    0.0000 C   0  0
    8.6267    5.4160    0.0000 C   0  0
    7.9014    5.0003    0.0000 C   0  0
    7.1760    5.4160    0.0000 C   0  0
    6.4507    5.0003    0.0000 C   0  0
    5.7253    5.4160    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050215

> <Synonyms>
LMFA01050215

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050215

> <Canonical_Smiles>
OCCCCCCCCCCCCC\C=C/CCCCCCCCC(=O)O

> <MMDid>
21612

> <Molecular_Formula>
C24H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.344695

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.8750    6.0189    0.0000 C   0  0
   22.6030    5.5985    0.0000 O   0  0
   21.8750    6.6921    0.0000 O   0  0
   21.1416    5.5985    0.0000 C   0  0
   20.4079    6.0189    0.0000 C   0  0
   19.6742    5.5985    0.0000 C   0  0
   18.9405    6.0189    0.0000 C   0  0
   18.2068    5.5985    0.0000 C   0  0
   17.4731    6.0189    0.0000 C   0  0
   16.7394    5.5985    0.0000 C   0  0
   16.0057    6.0189    0.0000 C   0  0
   15.2720    5.5985    0.0000 C   0  0
   14.5382    6.0189    0.0000 C   0  0
   13.8045    5.5985    0.0000 C   0  0
   13.0708    6.0189    0.0000 C   0  0
   12.3371    5.5985    0.0000 C   0  0
   11.6034    6.0189    0.0000 C   0  0
   10.8697    6.0189    0.0000 C   0  0
   10.1360    5.5985    0.0000 C   0  0
    9.4023    6.0189    0.0000 C   0  0
    8.6686    5.5985    0.0000 C   0  0
    7.9348    6.0189    0.0000 C   0  0
    7.2011    5.5985    0.0000 C   0  0
    6.4674    6.0189    0.0000 C   0  0
    5.7337    5.5985    0.0000 C   0  0
    5.0000    6.0189    0.0000 C   0  0
   21.1416    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050216

> <Synonyms>
LMFA01050216

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050216

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21613

> <Molecular_Formula>
C24H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.344695

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   22.5047    5.4180    0.0000 C   0  0
   23.2284    5.0000    0.0000 O   0  0
   22.5047    6.0872    0.0000 O   0  0
   21.7757    5.0000    0.0000 C   0  0
   21.0463    5.4180    0.0000 C   0  0
   20.3169    5.0000    0.0000 C   0  0
   19.5875    5.4180    0.0000 C   0  0
   18.8581    5.0000    0.0000 C   0  0
   18.1288    5.4180    0.0000 C   0  0
   17.3994    5.0000    0.0000 C   0  0
   16.6700    5.4180    0.0000 C   0  0
   15.9406    5.0000    0.0000 C   0  0
   15.2113    5.4180    0.0000 C   0  0
   14.4819    5.0000    0.0000 C   0  0
   13.7525    5.4180    0.0000 C   0  0
   13.0231    5.0000    0.0000 C   0  0
   12.2938    5.4180    0.0000 C   0  0
   11.5644    5.0000    0.0000 C   0  0
   10.8350    5.4180    0.0000 C   0  0
   10.1056    5.0000    0.0000 C   0  0
    9.3763    5.4180    0.0000 C   0  0
    8.6469    5.0000    0.0000 C   0  0
    7.9175    5.4180    0.0000 C   0  0
    7.1881    5.0000    0.0000 C   0  0
    6.4588    5.4180    0.0000 C   0  0
    5.7294    5.0000    0.0000 C   0  0
    5.0000    5.4180    0.0000 C   0  0
   12.2938    6.0127    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050217

> <Synonyms>
LMFA01050217

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050217

> <Canonical_Smiles>
CCCCCCCCCCC(O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21614

> <Molecular_Formula>
C25H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.375995

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.2216    6.0122    0.0000 C   0  0
   23.9448    5.5945    0.0000 O   0  0
   23.2216    6.6810    0.0000 O   0  0
   22.4930    5.5945    0.0000 C   0  0
   21.7642    6.0122    0.0000 C   0  0
   21.0353    5.5945    0.0000 C   0  0
   20.3064    6.0122    0.0000 C   0  0
   19.5775    5.5945    0.0000 C   0  0
   18.8486    6.0122    0.0000 C   0  0
   18.1198    5.5945    0.0000 C   0  0
   17.3909    6.0122    0.0000 C   0  0
   16.6620    5.5945    0.0000 C   0  0
   15.9331    6.0122    0.0000 C   0  0
   15.2043    5.5945    0.0000 C   0  0
   14.4754    6.0122    0.0000 C   0  0
   13.7465    5.5945    0.0000 C   0  0
   13.0176    6.0122    0.0000 C   0  0
   12.2888    5.5945    0.0000 C   0  0
   11.5599    6.0122    0.0000 C   0  0
   10.8310    5.5945    0.0000 C   0  0
   10.1021    6.0122    0.0000 C   0  0
    9.3733    5.5945    0.0000 C   0  0
    8.6444    6.0122    0.0000 C   0  0
    7.9155    5.5945    0.0000 C   0  0
    7.1866    6.0122    0.0000 C   0  0
    6.4578    5.5945    0.0000 C   0  0
    5.7289    6.0122    0.0000 C   0  0
    5.0000    5.5945    0.0000 C   0  0
   22.4930    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050218

> <Synonyms>
LMFA01050218

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050218

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O

> <MMDid>
21615

> <Molecular_Formula>
C26H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.391645

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.7511    5.4133    0.0000 C   0  0
   24.4667    5.0000    0.0000 O   0  0
   23.7511    6.0750    0.0000 O   0  0
   23.0302    5.0000    0.0000 C   0  0
   22.3090    5.4133    0.0000 C   0  0
   21.5878    5.0000    0.0000 C   0  0
   20.8666    5.4133    0.0000 C   0  0
   20.1454    5.0000    0.0000 C   0  0
   19.4242    5.4133    0.0000 C   0  0
   18.7030    5.0000    0.0000 C   0  0
   17.9818    5.4133    0.0000 C   0  0
   17.2605    5.0000    0.0000 C   0  0
   16.5393    5.4133    0.0000 C   0  0
   15.8181    5.0000    0.0000 C   0  0
   15.0969    5.4133    0.0000 C   0  0
   14.3757    5.0000    0.0000 C   0  0
   13.6545    5.4133    0.0000 C   0  0
   12.9333    5.0000    0.0000 C   0  0
   12.2121    5.4133    0.0000 C   0  0
   11.4909    5.0000    0.0000 C   0  0
   10.7697    5.4133    0.0000 C   0  0
   10.0485    5.0000    0.0000 C   0  0
    9.3273    5.4133    0.0000 C   0  0
    8.6060    5.0000    0.0000 C   0  0
    7.8848    5.4133    0.0000 C   0  0
    7.1636    5.0000    0.0000 C   0  0
    6.4424    5.4133    0.0000 C   0  0
    5.7212    5.0000    0.0000 C   0  0
    5.0000    5.4134    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050219

> <Synonyms>
LMFA01050219

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050219

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21616

> <Molecular_Formula>
C26H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.391645

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   24.3155    5.3953    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.3155    6.0283    0.0000 O   0  0
   23.6260    5.0000    0.0000 C   0  0
   22.9361    5.3953    0.0000 C   0  0
   22.2463    5.0000    0.0000 C   0  0
   21.5564    5.3953    0.0000 C   0  0
   20.8666    5.0000    0.0000 C   0  0
   20.1767    5.3953    0.0000 C   0  0
   19.4869    5.0000    0.0000 C   0  0
   18.7970    5.3953    0.0000 C   0  0
   18.1072    5.0000    0.0000 C   0  0
   17.4173    5.3953    0.0000 C   0  0
   16.7275    5.0000    0.0000 C   0  0
   16.0376    5.3953    0.0000 C   0  0
   15.3478    5.0000    0.0000 C   0  0
   14.6579    5.3953    0.0000 C   0  0
   13.9681    5.0000    0.0000 C   0  0
   13.2782    5.3953    0.0000 C   0  0
   12.5884    5.0000    0.0000 C   0  0
   11.8985    5.3953    0.0000 C   0  0
   11.2087    5.0000    0.0000 C   0  0
   10.5188    5.3953    0.0000 C   0  0
    9.8289    5.0000    0.0000 C   0  0
    9.1391    5.3953    0.0000 C   0  0
    8.4492    5.0000    0.0000 C   0  0
    7.7594    5.3953    0.0000 C   0  0
    7.0696    5.0000    0.0000 C   0  0
    6.3797    5.3953    0.0000 C   0  0
    5.6898    5.0000    0.0000 C   0  0
    5.0000    5.3954    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050220

> <Synonyms>
LMFA01050220

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050220

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21617

> <Molecular_Formula>
C28H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.422945

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   24.3597    5.3698    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.3597    5.9619    0.0000 O   0  0
   23.7146    5.0000    0.0000 C   0  0
   23.0693    5.3698    0.0000 C   0  0
   22.4240    5.0000    0.0000 C   0  0
   21.7786    5.3698    0.0000 C   0  0
   21.1333    5.0000    0.0000 C   0  0
   20.4880    5.3698    0.0000 C   0  0
   19.8426    5.0000    0.0000 C   0  0
   19.1973    5.3698    0.0000 C   0  0
   18.5520    5.0000    0.0000 C   0  0
   17.9066    5.3698    0.0000 C   0  0
   17.2613    5.0000    0.0000 C   0  0
   16.6160    5.3698    0.0000 C   0  0
   15.9706    5.0000    0.0000 C   0  0
   15.3253    5.3698    0.0000 C   0  0
   14.6800    5.0000    0.0000 C   0  0
   14.0346    5.3698    0.0000 C   0  0
   13.3893    5.0000    0.0000 C   0  0
   12.7440    5.3698    0.0000 C   0  0
   12.0987    5.0000    0.0000 C   0  0
   11.4533    5.3698    0.0000 C   0  0
   10.8080    5.0000    0.0000 C   0  0
   10.1627    5.3698    0.0000 C   0  0
    9.5173    5.0000    0.0000 C   0  0
    8.8720    5.3698    0.0000 C   0  0
    8.2267    5.0000    0.0000 C   0  0
    7.5813    5.3698    0.0000 C   0  0
    6.9360    5.0000    0.0000 C   0  0
    6.2907    5.3698    0.0000 C   0  0
    5.6453    5.0000    0.0000 C   0  0
    5.0000    5.3699    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050221

> <Synonyms>
LMFA01050221

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050221

> <Canonical_Smiles>
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21618

> <Molecular_Formula>
C30H60O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.454245

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.5484    6.0528    0.0000 C   0  0
   10.3006    5.6184    0.0000 O   0  0
    9.5484    6.7484    0.0000 O   0  0
    8.7906    5.6184    0.0000 C   0  0
    8.0325    6.0528    0.0000 C   0  0
    7.2744    5.6184    0.0000 C   0  0
    6.5162    6.0528    0.0000 C   0  0
    5.7581    5.6184    0.0000 C   0  0
    5.0000    6.0528    0.0000 C   0  0
    5.7581    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050225

> <Synonyms>
LMFA01050225

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050225

> <Canonical_Smiles>
CC(O)CCCCC(=O)O

> <MMDid>
21619

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2753    6.0466    0.0000 C   0  0
   11.0231    5.6148    0.0000 O   0  0
   10.2753    6.7381    0.0000 O   0  0
    9.5220    5.6148    0.0000 C   0  0
    8.7683    6.0466    0.0000 C   0  0
    8.0146    5.6148    0.0000 C   0  0
    7.2610    6.0466    0.0000 C   0  0
    6.5073    5.6148    0.0000 C   0  0
    5.7537    6.0466    0.0000 C   0  0
    5.0000    5.6148    0.0000 C   0  0
    8.0146    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050226

> <Synonyms>
LMFA01050226

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050226

> <Canonical_Smiles>
CCCCC(O)CCC(=O)O

> <MMDid>
21620

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2754    5.4319    0.0000 C   0  0
   11.0233    5.0000    0.0000 O   0  0
   10.2754    6.1234    0.0000 O   0  0
    9.5221    5.0000    0.0000 C   0  0
    8.7684    5.4319    0.0000 C   0  0
    8.0147    5.0000    0.0000 C   0  0
    7.2610    5.4319    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4319    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2610    6.0465    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050227

> <Synonyms>
LMFA01050227

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050227

> <Canonical_Smiles>
CCCC(O)CCCC(=O)O

> <MMDid>
21621

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0001    6.0416    0.0000 C   0  0
   11.7443    5.6118    0.0000 O   0  0
   11.0001    6.7298    0.0000 O   0  0
   10.2503    5.6118    0.0000 C   0  0
    9.5003    6.0416    0.0000 C   0  0
    8.7502    5.6118    0.0000 C   0  0
    8.0002    6.0416    0.0000 C   0  0
    7.2502    5.6118    0.0000 C   0  0
    6.5001    6.0416    0.0000 C   0  0
    5.7500    5.6118    0.0000 C   0  0
    7.2502    5.0000    0.0000 O   0  0
    5.0000    6.0417    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 10 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050228

> <Synonyms>
LMFA01050228

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050228

> <Canonical_Smiles>
OCCC(O)CCCCC(=O)O

> <MMDid>
21622

> <Molecular_Formula>
C8H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.10486

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0001    6.0416    0.0000 C   0  0
   11.7443    5.6118    0.0000 O   0  0
   11.0001    6.7298    0.0000 O   0  0
   10.2504    5.6118    0.0000 C   0  0
    9.5003    6.0416    0.0000 C   0  0
    8.7503    5.6118    0.0000 C   0  0
    8.0002    6.0416    0.0000 C   0  0
    7.2502    5.6118    0.0000 C   0  0
    6.5001    6.0416    0.0000 C   0  0
    5.7501    5.6118    0.0000 C   0  0
    5.0000    6.0416    0.0000 C   0  0
    7.2502    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050230

> <Synonyms>
LMFA01050230

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050230

> <Canonical_Smiles>
CCCC(O)CCCCC(=O)O

> <MMDid>
21623

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0001    6.0416    0.0000 C   0  0
   11.7443    5.6118    0.0000 O   0  0
   11.0001    6.7298    0.0000 O   0  0
   10.2504    5.6118    0.0000 C   0  0
    9.5003    6.0416    0.0000 C   0  0
    8.7503    5.6118    0.0000 C   0  0
    8.0002    6.0416    0.0000 C   0  0
    7.2502    5.6118    0.0000 C   0  0
    6.5001    6.0416    0.0000 C   0  0
    5.7501    5.6118    0.0000 C   0  0
    5.0000    6.0416    0.0000 C   0  0
    5.7501    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050231

> <Synonyms>
LMFA01050231

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050231

> <Canonical_Smiles>
CC(O)CCCCCCC(=O)O

> <MMDid>
21624

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.6489    5.4234    0.0000 C   0  0
   12.3819    5.0000    0.0000 O   0  0
   11.6489    6.1012    0.0000 O   0  0
   10.9104    5.0000    0.0000 C   0  0
   10.1716    5.4234    0.0000 C   0  0
    9.4328    5.0000    0.0000 C   0  0
    8.6940    5.4234    0.0000 C   0  0
    7.9552    5.4234    0.0000 C   0  0
    7.2164    5.0000    0.0000 C   0  0
    6.4776    5.4234    0.0000 C   0  0
    5.7388    5.0000    0.0000 C   0  0
    5.0000    5.4235    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050232

> <Synonyms>
LMFA01050232

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050232

> <Canonical_Smiles>
OCCC\C=C/CCCC(=O)O

> <MMDid>
21625

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.2547    7.8882    0.0000 C   0  0
   13.0650    7.4201    0.0000 O   0  0
   12.2547    8.6376    0.0000 O   0  0
   11.4383    7.4201    0.0000 C   0  0
   10.6216    7.8882    0.0000 C   0  0
   11.4383    6.7540    0.0000 O   0  0
    9.7816    7.4033    0.0000 C   0  0
    9.0737    6.9946    0.0000 C   0  0
    8.3850    6.5970    0.0000 C   0  0
    7.7459    6.2280    0.0000 C   0  0
    7.0250    5.8118    0.0000 C   0  0
    6.3376    5.4148    0.0000 C   0  0
    5.6190    5.0000    0.0000 C   0  0
    5.0000    5.3574    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050235

> <Synonyms>
LMFA01050235

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050235

> <Canonical_Smiles>
OCC#CC#CC#CCC(O)C(=O)O

> <MMDid>
21626

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.4005    6.0715    0.0000 C   0  0
   11.1661    5.6293    0.0000 O   0  0
   10.4005    6.7794    0.0000 O   0  0
    9.6293    5.6293    0.0000 C   0  0
    8.8577    6.0714    0.0000 C   0  0
    8.0862    5.6293    0.0000 C   0  0
    7.3146    6.0714    0.0000 C   0  0
    6.5431    5.6293    0.0000 C   0  0
    5.7715    6.0714    0.0000 C   0  0
    8.0862    5.0000    0.0000 O   0  0
    6.5431    5.0000    0.0000 O   0  0
    5.0000    5.6290    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050242

> <Synonyms>
LMFA01050242

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050242

> <Canonical_Smiles>
OCC(O)CC(=O)\C=C\C(=O)O

> <MMDid>
21627

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.9767    6.0380    0.0000 C   0  0
   12.5782    5.6906    0.0000 O   0  0
   11.9767    6.5943    0.0000 O   0  0
   11.2014    5.5904    0.0000 C   0  0  2  0  0  0
   10.4262    6.0380    0.0000 C   0  0
    9.6511    5.5904    0.0000 C   0  0
    8.8759    6.0380    0.0000 C   0  0
    8.1008    5.5904    0.0000 C   0  0
    7.3256    6.0380    0.0000 C   0  0
    6.5504    5.5904    0.0000 C   0  0
    5.7752    6.0380    0.0000 C   0  0
    5.0000    5.5904    0.0000 C   0  0
   11.2578    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  4  1  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  4 13  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050244

> <Synonyms>
LMFA01050244

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050244

> <Canonical_Smiles>
CCCCCCCC[C@H](O)C(=O)O

> <MMDid>
21628

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0  2  0  0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.2296    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050246

> <Synonyms>
LMFA01050246

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050246

> <Canonical_Smiles>
CCCCCCC[C@H](O)CC(=O)O

> <MMDid>
21629

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050247

> <Synonyms>
LMFA01050247

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050247

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21630

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0  2  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050248

> <Synonyms>
LMFA01050248

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050248

> <Canonical_Smiles>
C[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21631

> <Molecular_Formula>
C10H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.141245

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050249

> <Synonyms>
LMFA01050249

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050249

> <Canonical_Smiles>
C[C@@H](O)CCCCC\C=C\C(=O)O

> <MMDid>
21632

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0  2  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050250

> <Synonyms>
LMFA01050250

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050250

> <Canonical_Smiles>
C[C@H](O)CCCCC\C=C\C(=O)O

> <MMDid>
21633

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1670    5.4255    0.0000 C   0  0
   13.9037    5.0000    0.0000 O   0  0
   13.1670    6.1067    0.0000 O   0  0
   12.4248    5.0000    0.0000 C   0  0
   11.6823    5.4254    0.0000 C   0  0  2  0  0  0
   10.9398    5.0000    0.0000 C   0  0
   10.1974    5.4254    0.0000 C   0  0
    9.4549    5.0000    0.0000 C   0  0
    8.7124    5.4254    0.0000 C   0  0
    7.9699    5.0000    0.0000 C   0  0
    7.2274    5.4254    0.0000 C   0  0
    6.4850    5.0000    0.0000 C   0  0
    5.7425    5.4254    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6823    6.0309    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050252

> <Synonyms>
LMFA01050252

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050252

> <Canonical_Smiles>
CCCCCCCCC[C@H](O)CC(=O)O

> <MMDid>
21634

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1670    5.4255    0.0000 C   0  0
   13.9037    5.0000    0.0000 O   0  0
   13.1670    6.1067    0.0000 O   0  0
   12.4248    5.0000    0.0000 C   0  0
   11.6823    5.4254    0.0000 C   0  0
   10.9398    5.0000    0.0000 C   0  0
   10.1974    5.4254    0.0000 C   0  0
    9.4549    5.0000    0.0000 C   0  0
    8.7124    5.4254    0.0000 C   0  0
    7.9699    5.0000    0.0000 C   0  0
    7.2274    5.4254    0.0000 C   0  0
    6.4850    5.0000    0.0000 C   0  0
    5.7425    5.4254    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7425    6.0309    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050253

> <Synonyms>
LMFA01050253

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050253

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCC(=O)O

> <MMDid>
21635

> <Molecular_Formula>
C12H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.2478    5.4297    0.0000 C   0  0
   13.9918    5.0000    0.0000 O   0  0
   13.2478    6.1177    0.0000 O   0  0
   12.4983    5.0000    0.0000 C   0  0
   11.7485    5.4296    0.0000 C   0  0  1  0  0  0
   10.9986    5.0000    0.0000 C   0  0
   10.2488    5.4296    0.0000 C   0  0
    9.4990    5.4296    0.0000 C   0  0
    8.7492    5.0000    0.0000 C   0  0
    7.9993    5.4296    0.0000 C   0  0
    7.2495    5.0000    0.0000 C   0  0
    6.4997    5.4296    0.0000 C   0  0
    5.7498    5.0000    0.0000 C   0  0
    5.0000    5.4296    0.0000 C   0  0
   11.7485    6.0411    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050254

> <Synonyms>
LMFA01050254

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050254

> <Canonical_Smiles>
CCCCCC\C=C/C[C@@H](O)CC(=O)O

> <MMDid>
21636

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9185    5.4198    0.0000 C   0  0
   19.6453    5.0000    0.0000 O   0  0
   18.9185    6.0919    0.0000 O   0  0
   18.1862    5.0000    0.0000 C   0  0
   17.4536    5.4197    0.0000 C   0  0  1  0  0  0
   16.7211    5.0000    0.0000 C   0  0
   15.9885    5.4197    0.0000 C   0  0
   15.2559    5.0000    0.0000 C   0  0
   14.5234    5.4197    0.0000 C   0  0
   13.7908    5.0000    0.0000 C   0  0
   13.0582    5.4197    0.0000 C   0  0
   12.3257    5.0000    0.0000 C   0  0
   11.5931    5.4197    0.0000 C   0  0
   10.8605    5.0000    0.0000 C   0  0
   10.1280    5.4197    0.0000 C   0  0
    9.3954    5.0000    0.0000 C   0  0
    8.6628    5.4197    0.0000 C   0  0
    7.9303    5.0000    0.0000 C   0  0
    7.1977    5.4197    0.0000 C   0  0
    6.4651    5.0000    0.0000 C   0  0
    5.7326    5.4197    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   17.4536    6.0171    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050255

> <Synonyms>
LMFA01050255

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050255

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
21637

> <Molecular_Formula>
C20H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.297745

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9184    6.0173    0.0000 C   0  0
   19.6453    5.5975    0.0000 O   0  0
   18.9184    6.6895    0.0000 O   0  0
   18.1861    5.5975    0.0000 C   0  0
   17.4536    6.0172    0.0000 C   0  0
   16.7210    5.5975    0.0000 C   0  0
   15.9884    6.0172    0.0000 C   0  0
   15.2559    5.5975    0.0000 C   0  0
   14.5233    6.0172    0.0000 C   0  0
   13.7908    5.5975    0.0000 C   0  0
   13.0582    6.0172    0.0000 C   0  0
   12.3256    5.5975    0.0000 C   0  0
   11.5931    6.0172    0.0000 C   0  0
   10.8605    5.5975    0.0000 C   0  0
   10.1279    6.0172    0.0000 C   0  0
    9.3954    5.5975    0.0000 C   0  0  1  0  0  0
    8.6628    6.0172    0.0000 C   0  0
    7.9303    5.5975    0.0000 C   0  0
    7.1977    6.0172    0.0000 C   0  0
    6.4651    5.5975    0.0000 C   0  0
    5.7326    6.0172    0.0000 C   0  0
    5.0000    5.5975    0.0000 C   0  0
    9.3954    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050256

> <Synonyms>
LMFA01050256

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050256

> <Canonical_Smiles>
CCCCCC[C@@H](O)C\C=C\CCCCCCCCCC(=O)O

> <MMDid>
21638

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.0047    5.4224    0.0000 C   0  0
   19.7360    5.0000    0.0000 O   0  0
   19.0047    6.0987    0.0000 O   0  0
   18.2679    5.0000    0.0000 C   0  0
   17.5308    5.4223    0.0000 C   0  0
   16.7937    5.0000    0.0000 C   0  0
   16.0566    5.4223    0.0000 C   0  0
   15.3195    5.0000    0.0000 C   0  0
   14.5823    5.4223    0.0000 C   0  0
   13.8452    5.0000    0.0000 C   0  0
   13.1081    5.4223    0.0000 C   0  0
   12.3710    5.0000    0.0000 C   0  0
   11.6339    5.4223    0.0000 C   0  0
   10.8968    5.4223    0.0000 C   0  0
   10.1597    5.0000    0.0000 C   0  0
    9.4226    5.4223    0.0000 C   0  0  1  0  0  0
    8.6855    5.0000    0.0000 C   0  0
    7.9484    5.4223    0.0000 C   0  0
    7.2113    5.0000    0.0000 C   0  0
    6.4742    5.4223    0.0000 C   0  0
    5.7371    5.0000    0.0000 C   0  0
    5.0000    5.4223    0.0000 C   0  0
    9.4226    6.0234    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050257

> <Synonyms>
LMFA01050257

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050257

> <Canonical_Smiles>
CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21639

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7270    6.0939    0.0000 C   0  0
   17.4663    5.6669    0.0000 O   0  0
   16.7270    6.7775    0.0000 O   0  0
   15.9823    5.6669    0.0000 C   0  0
   15.2373    6.0939    0.0000 C   0  0
   14.4923    5.6669    0.0000 C   0  0
   13.7473    6.0939    0.0000 C   0  0
   13.0022    5.6669    0.0000 C   0  0
   12.2572    6.0939    0.0000 C   0  0
   11.5121    5.6669    0.0000 C   0  0
   12.2572    6.7014    0.0000 O   0  0
   10.9929    5.3671    0.0000 C   0  0
   10.3750    5.0105    0.0000 C   0  0
    9.6124    5.4508    0.0000 C   0  0
    8.8497    5.0105    0.0000 C   0  0
    8.0871    5.4508    0.0000 C   0  0
    7.3244    5.0105    0.0000 C   0  0
    6.5617    5.4508    0.0000 C   0  0
    5.7809    5.0000    0.0000 C   0  0
    5.0000    5.4508    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  3  0
 12 13  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050258

> <Synonyms>
LMFA01050258

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050258

> <Canonical_Smiles>
OC(CCCCCC(=O)O)C#CC\C=C\CCCC=C

> <MMDid>
21640

> <Molecular_Formula>
C17H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.188195

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7270    6.0940    0.0000 C   0  0
   17.4662    5.6670    0.0000 O   0  0
   16.7270    6.7775    0.0000 O   0  0
   15.9822    5.6670    0.0000 C   0  0
   15.2372    6.0940    0.0000 C   0  0
   14.4922    5.6670    0.0000 C   0  0
   13.7471    6.0940    0.0000 C   0  0
   13.0021    5.6670    0.0000 C   0  0
   12.2571    6.0940    0.0000 C   0  0
   11.5121    5.6670    0.0000 C   0  0
   12.2571    6.7015    0.0000 O   0  0
   10.9928    5.3672    0.0000 C   0  0
   10.3750    5.0105    0.0000 C   0  0
    9.6123    5.4508    0.0000 C   0  0
    8.8496    5.0105    0.0000 C   0  0
    8.0870    5.4508    0.0000 C   0  0
    7.3244    5.0105    0.0000 C   0  0
    6.5617    5.4508    0.0000 C   0  0
    5.7808    5.0000    0.0000 C   0  0
    5.0000    5.4508    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  3  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050260

> <Synonyms>
LMFA01050260

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050260

> <Canonical_Smiles>
CCCCCCCCC#CC(O)CCCCCC(=O)O

> <MMDid>
21641

> <Molecular_Formula>
C17H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.219495

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.5485    6.0529    0.0000 C   0  0
   10.3008    5.6184    0.0000 O   0  0
    9.5485    6.7485    0.0000 O   0  0
    8.7907    5.6184    0.0000 C   0  0
    8.0326    6.0528    0.0000 C   0  0
    7.2744    5.6184    0.0000 C   0  0
    6.5163    6.0528    0.0000 C   0  0
    5.7581    5.6184    0.0000 C   0  0  1  0  0  0
    5.0000    6.0528    0.0000 C   0  0
    5.7581    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050261

> <Synonyms>
LMFA01050261

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050261

> <Canonical_Smiles>
C[C@@H](O)CCCCC(=O)O

> <MMDid>
21642

> <Molecular_Formula>
C7H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.094295

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1302    5.4200    0.0000 C   0  0
   10.8574    5.0000    0.0000 O   0  0
   10.1302    6.0925    0.0000 O   0  0
    9.3975    5.0000    0.0000 C   0  0
    8.6646    5.4199    0.0000 C   0  0
    7.9317    5.0000    0.0000 C   0  0
    7.1988    5.4199    0.0000 C   0  0
    6.4658    5.8398    0.0000 C   0  0
    5.7329    6.2597    0.0000 C   0  0
    5.0000    5.8395    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050262

> <Synonyms>
LMFA01050262

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050262

> <Canonical_Smiles>
OCC#CCCCC(=O)O

> <MMDid>
21643

> <Molecular_Formula>
C7H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.062995

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.2225    6.0123    0.0000 C   0  0
   23.9458    5.5946    0.0000 O   0  0
   23.2225    6.6811    0.0000 O   0  0
   22.4939    5.5946    0.0000 C   0  0  1  0  0  0
   21.7650    6.0122    0.0000 C   0  0
   21.0361    5.5946    0.0000 C   0  0
   20.3072    6.0122    0.0000 C   0  0
   19.5783    5.5946    0.0000 C   0  0
   18.8494    6.0122    0.0000 C   0  0
   18.1205    5.5946    0.0000 C   0  0
   17.3915    6.0122    0.0000 C   0  0
   16.6626    5.5946    0.0000 C   0  0
   15.9337    6.0122    0.0000 C   0  0
   15.2048    5.5946    0.0000 C   0  0
   14.4759    6.0122    0.0000 C   0  0
   13.7470    5.5946    0.0000 C   0  0
   13.0181    6.0122    0.0000 C   0  0
   12.2891    5.5946    0.0000 C   0  0
   11.5602    6.0122    0.0000 C   0  0
   10.8313    5.5946    0.0000 C   0  0
   10.1024    6.0122    0.0000 C   0  0
    9.3735    5.5946    0.0000 C   0  0
    8.6446    6.0122    0.0000 C   0  0
    7.9157    5.5946    0.0000 C   0  0
    7.1867    6.0122    0.0000 C   0  0
    6.4578    5.5946    0.0000 C   0  0
    5.7289    6.0122    0.0000 C   0  0
    5.0000    5.5946    0.0000 C   0  0
   22.4939    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050263

> <Synonyms>
LMFA01050263

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050263

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O

> <MMDid>
21644

> <Molecular_Formula>
C26H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.391645

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    5.4220    0.0000 C   0  0
   16.7762    5.0000    0.0000 O   0  0
   16.0455    6.0976    0.0000 O   0  0
   15.3095    5.0000    0.0000 C   0  0
   14.5731    5.4219    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1003    5.4219    0.0000 C   0  0  1  0  0  0
   12.3639    5.0000    0.0000 C   0  0
   11.6275    5.4219    0.0000 C   0  0
   10.8911    5.0000    0.0000 C   0  0
   10.1547    5.4219    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
    8.6820    5.4219    0.0000 C   0  0
    7.9456    5.0000    0.0000 C   0  0
    7.2092    5.4219    0.0000 C   0  0
    6.4728    5.0000    0.0000 C   0  0
    5.7364    5.4219    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.1003    6.0225    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050264

> <Synonyms>
LMFA01050264

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050264

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CCCC(=O)O

> <MMDid>
21645

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    5.4220    0.0000 C   0  0
   16.7762    5.0000    0.0000 O   0  0
   16.0455    6.0976    0.0000 O   0  0
   15.3095    5.0000    0.0000 C   0  0
   14.5731    5.4219    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1003    5.4219    0.0000 C   0  0  2  0  0  0
   12.3639    5.0000    0.0000 C   0  0
   11.6275    5.4219    0.0000 C   0  0
   10.8911    5.0000    0.0000 C   0  0
   10.1547    5.4219    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
    8.6820    5.4219    0.0000 C   0  0
    7.9456    5.0000    0.0000 C   0  0
    7.2092    5.4219    0.0000 C   0  0
    6.4728    5.0000    0.0000 C   0  0
    5.7364    5.4219    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.1003    6.0225    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050265

> <Synonyms>
LMFA01050265

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050265

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](O)CCCC(=O)O

> <MMDid>
21646

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0  2  0  0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   10.8911    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050266

> <Synonyms>
LMFA01050266

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050266

> <Canonical_Smiles>
CCCCCCCC[C@H](O)CCCCCCC(=O)O

> <MMDid>
21647

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    5.4220    0.0000 C   0  0
   16.7762    5.0000    0.0000 O   0  0
   16.0455    6.0976    0.0000 O   0  0
   15.3095    5.0000    0.0000 C   0  0
   14.5731    5.4219    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1003    5.4219    0.0000 C   0  0
   12.3639    5.0000    0.0000 C   0  0
   11.6275    5.4219    0.0000 C   0  0
   10.8911    5.0000    0.0000 C   0  0
   10.1547    5.4219    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
    8.6820    5.4219    0.0000 C   0  0  2  0  0  0
    7.9456    5.0000    0.0000 C   0  0
    7.2092    5.4219    0.0000 C   0  0
    6.4728    5.0000    0.0000 C   0  0
    5.7364    5.4219    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.6820    6.0225    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050267

> <Synonyms>
LMFA01050267

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050267

> <Canonical_Smiles>
CCCCC[C@H](O)CCCCCCCCCC(=O)O

> <MMDid>
21648

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0  2  0  0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
    6.4728    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050268

> <Synonyms>
LMFA01050268

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050268

> <Canonical_Smiles>
CC[C@H](O)CCCCCCCCCCCCC(=O)O

> <MMDid>
21649

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    5.4220    0.0000 C   0  0
   16.7762    5.0000    0.0000 O   0  0
   16.0455    6.0976    0.0000 O   0  0
   15.3095    5.0000    0.0000 C   0  0
   14.5731    5.4219    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1003    5.4219    0.0000 C   0  0
   12.3639    5.0000    0.0000 C   0  0
   11.6275    5.4219    0.0000 C   0  0
   10.8911    5.0000    0.0000 C   0  0
   10.1547    5.4219    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
    8.6820    5.4219    0.0000 C   0  0
    7.9456    5.0000    0.0000 C   0  0
    7.2092    5.4219    0.0000 C   0  0
    6.4728    5.0000    0.0000 C   0  0
    5.7364    5.4219    0.0000 C   0  0  2  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7364    6.0225    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050269

> <Synonyms>
LMFA01050269

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050269

> <Canonical_Smiles>
C[C@H](O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21650

> <Molecular_Formula>
C16H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.235145

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.1297    5.4252    0.0000 C   0  0
   16.8659    5.0000    0.0000 O   0  0
   16.1297    6.1060    0.0000 O   0  0
   15.3880    5.0000    0.0000 C   0  0
   14.6460    5.4251    0.0000 C   0  0
   13.9040    5.0000    0.0000 C   0  0
   13.1620    5.4251    0.0000 C   0  0
   12.4200    5.0000    0.0000 C   0  0
   11.6780    5.4251    0.0000 C   0  0
   10.9360    5.0000    0.0000 C   0  0
   10.1940    5.4251    0.0000 C   0  0
    9.4520    5.4251    0.0000 C   0  0
    8.7100    5.0000    0.0000 C   0  0
    7.9680    5.4251    0.0000 C   0  0
    7.2260    5.0000    0.0000 C   0  0
    6.4840    5.4251    0.0000 C   0  0
    5.7420    5.0000    0.0000 C   0  0
    5.0000    5.4251    0.0000 C   0  0
    7.9680    6.0302    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050270

> <Synonyms>
LMFA01050270

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050270

> <Canonical_Smiles>
CCCCC(O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21651

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5882    5.4151    0.0000 C   0  0
   17.3069    5.0000    0.0000 O   0  0
   16.5882    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4157    5.0000    0.0000 C   0  0
   13.6914    5.4150    0.0000 C   0  0
   12.9671    5.0000    0.0000 C   0  0
   12.2428    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8971    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4152    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050271

> <Synonyms>
LMFA01050271

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050271

> <Canonical_Smiles>
OCCCCCCCCCC\C=C\CCCC(=O)O

> <MMDid>
21652

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5882    5.4151    0.0000 C   0  0
   17.3069    5.0000    0.0000 O   0  0
   16.5882    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4157    5.0000    0.0000 C   0  0
   13.6914    5.4150    0.0000 C   0  0
   12.9671    5.0000    0.0000 C   0  0
   12.2428    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8971    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4152    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050272

> <Synonyms>
LMFA01050272

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050272

> <Canonical_Smiles>
OCCCCCCCCC\C=C\CCCCC(=O)O

> <MMDid>
21653

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    9.4104    6.2636    0.0000 C   0  0
   10.1398    5.8423    0.0000 O   0  0
    9.4104    6.9381    0.0000 O   0  0
    8.6756    5.8423    0.0000 C   0  0
    7.9405    5.4212    0.0000 C   0  0
    7.2054    5.0000    0.0000 C   0  0
    6.4702    5.4212    0.0000 C   0  0
    5.7351    5.0000    0.0000 C   0  0
    5.0000    5.4214    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050273

> <Synonyms>
LMFA01050273

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050273

> <Canonical_Smiles>
OCCCC#CC(=O)O

> <MMDid>
21654

> <Molecular_Formula>
C6H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.047345

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.7213    6.2444    0.0000 C   0  0
   17.4481    5.8246    0.0000 O   0  0
   16.7213    6.9165    0.0000 O   0  0
   15.9890    5.8246    0.0000 C   0  0
   15.2564    6.2443    0.0000 C   0  0
   14.5238    5.8246    0.0000 C   0  0
   13.7912    6.2443    0.0000 C   0  0
   13.0585    5.8246    0.0000 C   0  0
   12.3260    6.2443    0.0000 C   0  0
   11.5934    5.8246    0.0000 C   0  0
   10.8608    6.2443    0.0000 C   0  0
   10.1282    5.8246    0.0000 C   0  0
    9.3956    6.2443    0.0000 C   0  0
    8.6629    5.8246    0.0000 C   0  0
    7.9304    6.2443    0.0000 C   0  0
    7.1978    5.8246    0.0000 C   0  0
    6.4652    6.2443    0.0000 C   0  0
    5.7326    5.8246    0.0000 C   0  0
    5.0000    6.2443    0.0000 C   0  0
   15.2514    6.8996    0.0000 O   0  0
    5.7317    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 18 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050274

> <Synonyms>
LMFA01050274

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050274

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCC(O)CC(=O)O

> <MMDid>
21655

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0004    6.0417    0.0000 C   0  0
   11.7446    5.6118    0.0000 O   0  0
   11.0004    6.7299    0.0000 O   0  0
   10.2506    5.6118    0.0000 C   0  0
    9.5005    6.0416    0.0000 C   0  0
    8.7504    5.6118    0.0000 C   0  0
    8.0003    6.0416    0.0000 C   0  0
    7.2503    5.6118    0.0000 C   0  0
    6.5002    6.0416    0.0000 C   0  0
    5.7501    5.6118    0.0000 C   0  0  1  0  0  0
    5.0000    6.0416    0.0000 C   0  0
    5.7501    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050275

> <Synonyms>
LMFA01050275

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050275

> <Canonical_Smiles>
C[C@@H](O)CCCCCCC(=O)O

> <MMDid>
21656

> <Molecular_Formula>
C9H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.125595

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6542    6.0338    0.0000 C   0  0
   18.3928    5.6072    0.0000 O   0  0
   17.6542    6.7167    0.0000 O   0  0
   16.9101    5.6072    0.0000 C   0  0
   16.1657    6.0337    0.0000 C   0  0
   15.4213    5.6072    0.0000 C   0  0
   14.6770    6.0337    0.0000 C   0  0
   13.9326    5.6072    0.0000 C   0  0
   13.1882    6.0337    0.0000 C   0  0
   12.4438    5.6072    0.0000 C   0  0
   11.6994    6.0337    0.0000 C   0  0
   10.9550    6.4601    0.0000 C   0  0
   10.2107    6.8866    0.0000 C   0  0
    9.4663    7.3131    0.0000 C   0  0
    8.7219    7.7395    0.0000 C   0  0
    7.9775    7.7395    0.0000 C   0  0
    7.2331    7.3131    0.0000 C   0  0
    6.4888    7.7395    0.0000 C   0  0
    5.7444    7.3131    0.0000 C   0  0
    5.0000    7.3131    0.0000 C   0  0
   12.4438    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050276

> <Synonyms>
LMFA01050276

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050276

> <Canonical_Smiles>
OC(CCCCCCC(=O)O)C#CC#C\C=C/CCC=C

> <MMDid>
21657

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0  1  0  0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6085    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050277

> <Synonyms>
LMFA01050277

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050277

> <Canonical_Smiles>
CCCCC\C=C\C=C\[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21658

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6542    5.4266    0.0000 C   0  0
   18.3928    5.0000    0.0000 O   0  0
   17.6542    6.1095    0.0000 O   0  0
   16.9102    5.0000    0.0000 C   0  0
   16.1658    5.4265    0.0000 C   0  0
   15.4214    5.0000    0.0000 C   0  0
   14.6770    5.4265    0.0000 C   0  0
   13.9326    5.0000    0.0000 C   0  0
   13.1882    5.4265    0.0000 C   0  0
   12.4439    5.0000    0.0000 C   0  0
   11.6995    5.4265    0.0000 C   0  0
   10.9551    5.4265    0.0000 C   0  0
   10.2107    5.0000    0.0000 C   0  0
    9.4663    5.4265    0.0000 C   0  0  1  0  0  0
    8.7219    5.0000    0.0000 C   0  0
    7.9775    5.4265    0.0000 C   0  0
    7.2332    5.0000    0.0000 C   0  0
    6.4888    5.0000    0.0000 C   0  0
    5.7444    5.4265    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    9.4663    6.0336    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 14 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050279

> <Synonyms>
LMFA01050279

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050279

> <Canonical_Smiles>
CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21659

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5677    6.0267    0.0000 C   0  0
   18.3013    5.6030    0.0000 O   0  0
   17.5677    6.7050    0.0000 O   0  0
   16.8287    5.6030    0.0000 C   0  0
   16.0894    6.0266    0.0000 C   0  0
   15.3501    5.6030    0.0000 C   0  0
   14.6108    6.0266    0.0000 C   0  0
   13.8715    5.6030    0.0000 C   0  0
   13.1322    6.0266    0.0000 C   0  0
   12.3929    5.6030    0.0000 C   0  0
   11.6537    6.0266    0.0000 C   0  0
   10.9144    5.6030    0.0000 C   0  0
   10.1751    6.0266    0.0000 C   0  0
    9.4358    6.0266    0.0000 C   0  0
    8.6965    5.6030    0.0000 C   0  0  1  0  0  0
    7.9572    6.0266    0.0000 C   0  0
    7.2179    5.6030    0.0000 C   0  0
    6.4786    6.0266    0.0000 C   0  0
    5.7393    5.6030    0.0000 C   0  0
    5.0000    6.0266    0.0000 C   0  0
    8.6965    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050280

> <Synonyms>
LMFA01050280

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050280

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C/C=C/CCCCCCCC(=O)O

> <MMDid>
21660

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5677    6.0267    0.0000 C   0  0
   18.3013    5.6030    0.0000 O   0  0
   17.5677    6.7050    0.0000 O   0  0
   16.8287    5.6030    0.0000 C   0  0
   16.0894    6.0266    0.0000 C   0  0
   15.3501    5.6030    0.0000 C   0  0
   14.6108    6.0266    0.0000 C   0  0
   13.8715    5.6030    0.0000 C   0  0
   13.1322    6.0266    0.0000 C   0  0
   12.3929    5.6030    0.0000 C   0  0
   11.6537    6.0266    0.0000 C   0  0
   10.9144    5.6030    0.0000 C   0  0
   10.1751    6.0266    0.0000 C   0  0
    9.4358    6.0266    0.0000 C   0  0
    8.6965    5.6030    0.0000 C   0  0  2  0  0  0
    7.9572    6.0266    0.0000 C   0  0
    7.2179    5.6030    0.0000 C   0  0
    6.4786    6.0266    0.0000 C   0  0
    5.7393    5.6030    0.0000 C   0  0
    5.0000    6.0266    0.0000 C   0  0
    8.6965    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050281

> <Synonyms>
LMFA01050281

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050281

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C/C=C/CCCCCCCC(=O)O

> <MMDid>
21661

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4948    6.0055    0.0000 C   0  0
   18.2132    5.5906    0.0000 O   0  0
   17.4948    6.6699    0.0000 O   0  0
   16.7710    5.5906    0.0000 C   0  0
   16.0469    6.0055    0.0000 C   0  0
   15.3229    5.5906    0.0000 C   0  0
   14.5988    6.0055    0.0000 C   0  0
   13.8747    5.5906    0.0000 C   0  0
   13.1506    6.0055    0.0000 C   0  0
   12.4266    5.5906    0.0000 C   0  0
   11.7025    6.0055    0.0000 C   0  0
   12.4266    5.0000    0.0000 O   0  0
   11.0052    6.4082    0.0000 C   0  0
   10.4374    6.7360    0.0000 C   0  0
    9.6436    6.2777    0.0000 C   0  0
    8.8499    6.7360    0.0000 C   0  0
    8.0561    6.2777    0.0000 C   0  0
    7.2623    6.7360    0.0000 C   0  0
    6.4686    6.2777    0.0000 C   0  0
    5.6748    6.7360    0.0000 C   0  0
    5.0000    6.3464    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 11 13  3  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050282

> <Synonyms>
LMFA01050282

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050282

> <Canonical_Smiles>
OC(CCCCCCC(=O)O)C#C\C=C\CCCCC=C

> <MMDid>
21662

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5591    6.2634    0.0000 C   0  0
   18.2971    5.8372    0.0000 O   0  0
   17.5591    6.9458    0.0000 O   0  0
   16.8157    5.8372    0.0000 C   0  0
   16.0720    6.2634    0.0000 C   0  0
   15.3282    5.8372    0.0000 C   0  0
   14.5845    6.2634    0.0000 C   0  0
   13.8407    5.8372    0.0000 C   0  0
   13.0970    6.2634    0.0000 C   0  0
   12.3532    5.8372    0.0000 C   0  0
   11.6095    6.2634    0.0000 C   0  0
   10.8658    5.8372    0.0000 C   0  0
   10.1220    6.2634    0.0000 C   0  0
    9.3783    5.8372    0.0000 C   0  0
   11.6095    6.8699    0.0000 O   0  0
    8.6786    5.4333    0.0000 C   0  0
    7.9281    5.0000    0.0000 C   0  0
    7.1157    5.0000    0.0000 C   0  0
    6.4104    5.4072    0.0000 C   0  0
    5.7052    5.0000    0.0000 C   0  0
    5.0000    5.4072    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  0
 14 16  3  0
 17 16  1  0
 17 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050283

> <Synonyms>
LMFA01050283

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050283

> <Canonical_Smiles>
CCC\C=C/C#C\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21663

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    6.4403    0.0000 C   0  0
   10.1399    6.8610    0.0000 C   0  0
    9.4057    7.2817    0.0000 C   0  0
    8.6714    7.7023    0.0000 C   0  0
    7.9371    7.2817    0.0000 C   0  0
    7.2028    7.7023    0.0000 C   0  0
    6.4686    7.2817    0.0000 C   0  0
    5.7343    7.7023    0.0000 C   0  0
    5.0000    7.2817    0.0000 C   0  0
   12.3428    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050284

> <Synonyms>
LMFA01050284

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050284

> <Canonical_Smiles>
CCCCCCC#CC#CC(O)CCCCCCC(=O)O

> <MMDid>
21664

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    7.1035    0.0000 C   0  0
   18.2110    6.6827    0.0000 O   0  0
   17.4824    7.7772    0.0000 O   0  0
   16.7484    6.6827    0.0000 C   0  0
   16.0142    7.1034    0.0000 C   0  0
   15.2799    6.6827    0.0000 C   0  0
   14.5456    7.1034    0.0000 C   0  0
   13.8113    6.6827    0.0000 C   0  0
   13.0771    7.1034    0.0000 C   0  0
   12.3428    6.6827    0.0000 C   0  0
   11.6085    7.1034    0.0000 C   0  0
   10.8742    6.6827    0.0000 C   0  0
   10.1399    6.2620    0.0000 C   0  0
    9.4057    5.8414    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   12.3428    6.0838    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050285

> <Synonyms>
LMFA01050285

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050285

> <Canonical_Smiles>
CCCCCC#CC#CCC(O)CCCCCCC(=O)O

> <MMDid>
21665

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0  1  0  0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6085    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050288

> <Synonyms>
LMFA01050288

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050288

> <Canonical_Smiles>
CCCCCCCCC[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21666

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0  2  0  0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6085    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050289

> <Synonyms>
LMFA01050289

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050289

> <Canonical_Smiles>
CCCCCCCCC[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21667

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5677    6.0267    0.0000 C   0  0
   18.3013    5.6030    0.0000 O   0  0
   17.5677    6.7050    0.0000 O   0  0
   16.8287    5.6030    0.0000 C   0  0
   16.0894    6.0266    0.0000 C   0  0
   15.3501    5.6030    0.0000 C   0  0
   14.6108    6.0266    0.0000 C   0  0
   13.8715    5.6030    0.0000 C   0  0
   13.1322    6.0266    0.0000 C   0  0
   12.3929    5.6030    0.0000 C   0  0
   11.6537    6.0266    0.0000 C   0  0
   10.9144    6.4501    0.0000 C   0  0
   10.1751    6.8737    0.0000 C   0  0
    9.4358    7.2973    0.0000 C   0  0
    8.6965    7.7208    0.0000 C   0  0
    7.9572    7.7208    0.0000 C   0  0
    7.2179    7.2973    0.0000 C   0  0
    6.4786    7.7208    0.0000 C   0  0
    5.7393    7.2973    0.0000 C   0  0
    5.0000    7.7208    0.0000 C   0  0
   12.3929    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050290

> <Synonyms>
LMFA01050290

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050290

> <Canonical_Smiles>
CCCC\C=C/C#CC#CC(O)CCCCCCC(=O)O

> <MMDid>
21668

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    6.4403    0.0000 C   0  0
   10.1399    6.8610    0.0000 C   0  0
    9.4057    7.2817    0.0000 C   0  0
    8.6714    7.7023    0.0000 C   0  0
    7.9371    7.2817    0.0000 C   0  0
    7.2028    7.7023    0.0000 C   0  0
    6.4686    7.2817    0.0000 C   0  0
    5.7343    7.7023    0.0000 C   0  0
    5.0000    7.2817    0.0000 C   0  0
   12.3428    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050291

> <Synonyms>
LMFA01050291

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050291

> <Canonical_Smiles>
OC(CCCCCCC(=O)O)C#CC#CCCCCC=C

> <MMDid>
21669

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    7.1035    0.0000 C   0  0
   18.2110    6.6827    0.0000 O   0  0
   17.4824    7.7772    0.0000 O   0  0
   16.7484    6.6827    0.0000 C   0  0
   16.0142    7.1034    0.0000 C   0  0
   15.2799    6.6827    0.0000 C   0  0
   14.5456    7.1034    0.0000 C   0  0
   13.8113    6.6827    0.0000 C   0  0
   13.0771    7.1034    0.0000 C   0  0
   12.3428    6.6827    0.0000 C   0  0
   11.6085    7.1034    0.0000 C   0  0
   10.8742    6.6827    0.0000 C   0  0
   10.1399    6.2620    0.0000 C   0  0
    9.4057    5.8414    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   12.3428    6.0838    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050292

> <Synonyms>
LMFA01050292

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050292

> <Canonical_Smiles>
OC(CCCCCCC(=O)O)CC#CC#CCCCC=C

> <MMDid>
21670

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.5457    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050293

> <Synonyms>
LMFA01050293

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050293

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)C\C=C\C(=O)O

> <MMDid>
21671

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   12.3428    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050294

> <Synonyms>
LMFA01050294

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050294

> <Canonical_Smiles>
CCCCCCCC\C=C\C(O)CCCCCCC(=O)O

> <MMDid>
21672

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5671    6.0267    0.0000 C   0  0
   18.3007    5.6029    0.0000 O   0  0
   17.5671    6.7049    0.0000 O   0  0
   16.8281    5.6029    0.0000 C   0  0
   16.0889    6.0265    0.0000 C   0  0
   15.3497    5.6029    0.0000 C   0  0
   14.6104    6.0265    0.0000 C   0  0
   13.8711    5.6029    0.0000 C   0  0
   13.1318    6.0265    0.0000 C   0  0
   12.3926    5.6029    0.0000 C   0  0  2  0  0  0
   11.6535    6.0265    0.0000 C   0  0
   10.9141    6.0265    0.0000 C   0  0
   10.1749    5.6029    0.0000 C   0  0
    9.4356    6.0265    0.0000 C   0  0
    8.6964    5.6029    0.0000 C   0  0
    7.9571    6.0265    0.0000 C   0  0
    7.2178    5.6029    0.0000 C   0  0
    6.4786    6.0265    0.0000 C   0  0
    5.7393    5.6029    0.0000 C   0  0
    5.0000    6.0265    0.0000 C   0  0
   12.3926    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050295

> <Synonyms>
LMFA01050295

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050295

> <Canonical_Smiles>
CCCCCCCC\C=C/[C@H](O)CCCCCCC(=O)O

> <MMDid>
21673

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0  2  0  0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6085    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050296

> <Synonyms>
LMFA01050296

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050296

> <Canonical_Smiles>
CCCCCCC\C=C\[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21674

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6085    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050297

> <Synonyms>
LMFA01050297

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050297

> <Canonical_Smiles>
CCCCCCC\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21675

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0  2  0  0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6085    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050298

> <Synonyms>
LMFA01050298

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050298

> <Canonical_Smiles>
CCCCC\C=C\CC[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21676

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5678    5.4237    0.0000 C   0  0
   18.3013    5.0000    0.0000 O   0  0
   17.5678    6.1020    0.0000 O   0  0
   16.8288    5.0000    0.0000 C   0  0
   16.0895    5.4236    0.0000 C   0  0
   15.3502    5.0000    0.0000 C   0  0
   14.6109    5.4236    0.0000 C   0  0
   13.8716    5.0000    0.0000 C   0  0
   13.1323    5.4236    0.0000 C   0  0
   12.3930    5.0000    0.0000 C   0  0
   11.6537    5.4236    0.0000 C   0  0  2  0  0  0
   10.9144    5.0000    0.0000 C   0  0
   10.1751    5.4236    0.0000 C   0  0
    9.4358    5.0000    0.0000 C   0  0
    8.6965    5.0000    0.0000 C   0  0
    7.9572    5.4236    0.0000 C   0  0
    7.2179    5.0000    0.0000 C   0  0
    6.4786    5.4236    0.0000 C   0  0
    5.7393    5.0000    0.0000 C   0  0
    5.0000    5.4236    0.0000 C   0  0
   11.6537    6.0265    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050299

> <Synonyms>
LMFA01050299

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050299

> <Canonical_Smiles>
CCCCC\C=C/CC[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21677

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   10.8742    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050301

> <Synonyms>
LMFA01050301

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050301

> <Canonical_Smiles>
CCCCCCCCC(O)\C=C\CCCCCCC(=O)O

> <MMDid>
21678

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0  1  0  0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   10.8742    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050302

> <Synonyms>
LMFA01050302

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050302

> <Canonical_Smiles>
CCCCCCCC[C@@H](O)\C=C\CCCCCCC(=O)O

> <MMDid>
21679

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.1400    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050303

> <Synonyms>
LMFA01050303

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050303

> <Canonical_Smiles>
CCCCCCCC(O)\C=C\CCCCCCCC(=O)O

> <MMDid>
21680

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0  1  0  0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4057    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050304

> <Synonyms>
LMFA01050304

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050304

> <Canonical_Smiles>
CCCCCC[C@@H](O)C\C=C\CCCCCCCC(=O)O

> <MMDid>
21681

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0  2  0  0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4057    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050305

> <Synonyms>
LMFA01050305

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050305

> <Canonical_Smiles>
CCCCCC[C@H](O)C\C=C\CCCCCCCC(=O)O

> <MMDid>
21682

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5678    5.4237    0.0000 C   0  0
   18.3013    5.0000    0.0000 O   0  0
   17.5678    6.1020    0.0000 O   0  0
   16.8288    5.0000    0.0000 C   0  0
   16.0895    5.4236    0.0000 C   0  0
   15.3502    5.0000    0.0000 C   0  0
   14.6109    5.4236    0.0000 C   0  0
   13.8716    5.0000    0.0000 C   0  0
   13.1323    5.4236    0.0000 C   0  0
   12.3930    5.0000    0.0000 C   0  0
   11.6537    5.4236    0.0000 C   0  0
   10.9144    5.4236    0.0000 C   0  0
   10.1751    5.0000    0.0000 C   0  0
    9.4358    5.4236    0.0000 C   0  0  2  0  0  0
    8.6965    5.0000    0.0000 C   0  0
    7.9572    5.4236    0.0000 C   0  0
    7.2179    5.0000    0.0000 C   0  0
    6.4786    5.4236    0.0000 C   0  0
    5.7393    5.0000    0.0000 C   0  0
    5.0000    5.4236    0.0000 C   0  0
    9.4358    6.0265    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050306

> <Synonyms>
LMFA01050306

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050306

> <Canonical_Smiles>
CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21683

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    6.4403    0.0000 C   0  0
   10.1399    6.8610    0.0000 C   0  0
    9.4057    6.4403    0.0000 C   0  0
    8.6714    6.8610    0.0000 C   0  0
    7.9371    6.4403    0.0000 C   0  0
    7.2028    6.8610    0.0000 C   0  0
    6.4686    6.4403    0.0000 C   0  0
    5.7343    6.8610    0.0000 C   0  0
    5.0000    6.4403    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050307

> <Synonyms>
LMFA01050307

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050307

> <Canonical_Smiles>
CCCCCC\C=C\C#CC(C)CCCCCCC(=O)O

> <MMDid>
21684

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5697    6.0032    0.0000 C   0  0
   18.3132    5.5738    0.0000 O   0  0
   17.5697    6.6907    0.0000 O   0  0
   16.8207    5.5738    0.0000 C   0  0
   16.0713    6.0031    0.0000 C   0  0
   15.3220    5.5738    0.0000 C   0  0
   14.5728    6.0031    0.0000 C   0  0
   13.8234    5.5738    0.0000 C   0  0
   13.0741    6.0031    0.0000 C   0  0
   12.3248    5.5738    0.0000 C   0  0
   11.5754    6.0031    0.0000 C   0  0
   10.8261    6.4325    0.0000 C   0  0
   10.0769    6.8618    0.0000 C   0  0
    9.3148    6.8618    0.0000 C   0  0
    8.5958    6.4465    0.0000 C   0  0
    7.8766    6.8618    0.0000 C   0  0
    7.1575    6.4465    0.0000 C   0  0
    6.4383    6.8618    0.0000 C   0  0
    5.7192    6.4465    0.0000 C   0  0
    5.0000    6.8618    0.0000 C   0  0
   12.3248    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 10 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050308

> <Synonyms>
LMFA01050308

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050308

> <Canonical_Smiles>
CCCCCC\C=C/C#CC(O)CCCCCCC(=O)O

> <MMDid>
21685

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4499    6.1565    0.0000 C   0  0
   18.1880    5.7303    0.0000 O   0  0
   17.4499    6.8391    0.0000 O   0  0
   16.7063    5.7303    0.0000 C   0  0
   15.9624    6.1565    0.0000 C   0  0
   15.2186    5.7303    0.0000 C   0  0
   14.4747    6.1565    0.0000 C   0  0
   13.7308    5.7303    0.0000 C   0  0
   12.9869    6.1565    0.0000 C   0  0
   12.2430    5.7303    0.0000 C   0  0
   11.4991    6.1565    0.0000 C   0  0
   10.7552    5.7303    0.0000 C   0  0
   10.0113    6.1565    0.0000 C   0  0
    9.2674    5.7303    0.0000 C   0  0
   11.4991    6.7631    0.0000 O   0  0
    8.7532    5.4334    0.0000 C   0  0
    8.0025    5.0000    0.0000 C   0  0
    7.2519    5.4334    0.0000 C   0  0
    6.5013    5.0000    0.0000 C   0  0
    5.7506    5.4334    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  0
 14 16  3  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050309

> <Synonyms>
LMFA01050309

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050309

> <Canonical_Smiles>
CCCCCC#C\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21686

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    5.4208    0.0000 C   0  0
   18.2110    5.0000    0.0000 O   0  0
   17.4824    6.0945    0.0000 O   0  0
   16.7484    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2799    5.0000    0.0000 C   0  0
   14.5456    5.4207    0.0000 C   0  0
   13.8113    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8742    5.8414    0.0000 C   0  0
   10.1399    6.2620    0.0000 C   0  0
    9.4057    5.8414    0.0000 C   0  0
    8.6714    6.2620    0.0000 C   0  0
    7.9371    5.8414    0.0000 C   0  0
    7.2028    6.2620    0.0000 C   0  0
    6.4686    5.8414    0.0000 C   0  0
    5.7343    6.2620    0.0000 C   0  0
    5.0000    5.8414    0.0000 C   0  0
    9.4057    5.2424    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050310

> <Synonyms>
LMFA01050310

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050310

> <Canonical_Smiles>
CCCCCCC(O)CC#CCCCCCCCC(=O)O

> <MMDid>
21687

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    5.4208    0.0000 C   0  0
   18.2110    5.0000    0.0000 O   0  0
   17.4824    6.0945    0.0000 O   0  0
   16.7484    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2799    5.0000    0.0000 C   0  0
   14.5456    5.4207    0.0000 C   0  0
   13.8113    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8742    5.8414    0.0000 C   0  0
   10.1399    6.2620    0.0000 C   0  0
    9.4057    5.8414    0.0000 C   0  0  2  0  0  0
    8.6714    6.2620    0.0000 C   0  0
    7.9371    5.8414    0.0000 C   0  0
    7.2028    6.2620    0.0000 C   0  0
    6.4686    5.8414    0.0000 C   0  0
    5.7343    6.2620    0.0000 C   0  0
    5.0000    5.8414    0.0000 C   0  0
    9.4057    5.2424    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050311

> <Synonyms>
LMFA01050311

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050311

> <Canonical_Smiles>
CCCCCC[C@H](O)CC#CCCCCCCCC(=O)O

> <MMDid>
21688

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.8611    0.0000 C   0  0
   18.2110    6.4403    0.0000 O   0  0
   17.4824    7.5348    0.0000 O   0  0
   16.7484    6.4403    0.0000 C   0  0
   16.0142    6.8610    0.0000 C   0  0
   15.2799    6.4403    0.0000 C   0  0
   14.5456    6.8610    0.0000 C   0  0
   13.8113    6.4403    0.0000 C   0  0
   13.0771    6.8610    0.0000 C   0  0
   12.3428    6.4403    0.0000 C   0  0
   11.6085    6.8610    0.0000 C   0  0
   10.8742    6.4403    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4057    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050312

> <Synonyms>
LMFA01050312

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050312

> <Canonical_Smiles>
CCCCCCC(O)C#CCCCCCCCCC(=O)O

> <MMDid>
21689

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2755    6.0467    0.0000 C   0  0
   11.0233    5.6148    0.0000 O   0  0
   10.2755    6.7382    0.0000 O   0  0
    9.5221    5.6148    0.0000 C   0  0
    8.7684    6.0466    0.0000 C   0  0
    8.0148    5.6148    0.0000 C   0  0  1  0  0  0
    7.2611    6.0466    0.0000 C   0  0
    6.5074    5.6148    0.0000 C   0  0
    5.7537    6.0466    0.0000 C   0  0
    5.0000    5.6148    0.0000 C   0  0
    8.0148    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050315

> <Synonyms>
LMFA01050315

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050315

> <Canonical_Smiles>
CCCC[C@@H](O)CCC(=O)O

> <MMDid>
21690

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2756    5.4319    0.0000 C   0  0
   11.0234    5.0000    0.0000 O   0  0
   10.2756    6.1234    0.0000 O   0  0
    9.5222    5.0000    0.0000 C   0  0
    8.7685    5.4318    0.0000 C   0  0
    8.0148    5.0000    0.0000 C   0  0
    7.2611    5.4318    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4318    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7537    6.0465    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050316

> <Synonyms>
LMFA01050316

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050316

> <Canonical_Smiles>
C[C@@H](O)CCCCCC(=O)O

> <MMDid>
21691

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2756    5.4319    0.0000 C   0  0
   11.0234    5.0000    0.0000 O   0  0
   10.2756    6.1234    0.0000 O   0  0
    9.5222    5.0000    0.0000 C   0  0
    8.7685    5.4318    0.0000 C   0  0
    8.0148    5.0000    0.0000 C   0  0
    7.2611    5.4318    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4318    0.0000 C   0  0  2  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7537    6.0465    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050317

> <Synonyms>
LMFA01050317

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050317

> <Canonical_Smiles>
C[C@H](O)CCCCCC(=O)O

> <MMDid>
21692

> <Molecular_Formula>
C8H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.109945

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3265    6.0244    0.0000 C   0  0
   16.0584    5.6017    0.0000 O   0  0
   15.3265    6.7012    0.0000 O   0  0
   14.5892    5.6017    0.0000 C   0  0  1  0  0  0
   13.8516    6.0243    0.0000 C   0  0
   13.1139    5.6017    0.0000 C   0  0
   12.3763    6.0243    0.0000 C   0  0
   11.6387    5.6017    0.0000 C   0  0
   10.9010    6.0243    0.0000 C   0  0
   10.1634    5.6017    0.0000 C   0  0
    9.4258    6.0243    0.0000 C   0  0
    8.6882    5.6017    0.0000 C   0  0
    7.9505    6.0243    0.0000 C   0  0
    7.2129    5.6017    0.0000 C   0  0
    6.4753    6.0243    0.0000 C   0  0
    5.7376    5.6017    0.0000 C   0  0
    5.0000    6.0243    0.0000 C   0  0
   14.5892    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050318

> <Synonyms>
LMFA01050318

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050318

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@@H](O)C(=O)O

> <MMDid>
21693

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3266    5.4227    0.0000 C   0  0
   16.0585    5.0000    0.0000 O   0  0
   15.3266    6.0995    0.0000 O   0  0
   14.5893    5.0000    0.0000 C   0  0
   13.8516    5.4226    0.0000 C   0  0  1  0  0  0
   13.1140    5.0000    0.0000 C   0  0
   12.3764    5.4226    0.0000 C   0  0
   11.6387    5.0000    0.0000 C   0  0
   10.9011    5.4226    0.0000 C   0  0
   10.1635    5.0000    0.0000 C   0  0
    9.4258    5.4226    0.0000 C   0  0
    8.6882    5.0000    0.0000 C   0  0
    7.9505    5.4226    0.0000 C   0  0
    7.2129    5.0000    0.0000 C   0  0
    6.4753    5.4226    0.0000 C   0  0
    5.7376    5.0000    0.0000 C   0  0
    5.0000    5.4226    0.0000 C   0  0
   13.8516    6.0242    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050319

> <Synonyms>
LMFA01050319

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050319

> <Canonical_Smiles>
CCCCCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
21694

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3266    5.4227    0.0000 C   0  0
   16.0585    5.0000    0.0000 O   0  0
   15.3266    6.0995    0.0000 O   0  0
   14.5893    5.0000    0.0000 C   0  0
   13.8516    5.4226    0.0000 C   0  0  2  0  0  0
   13.1140    5.0000    0.0000 C   0  0
   12.3764    5.4226    0.0000 C   0  0
   11.6387    5.0000    0.0000 C   0  0
   10.9011    5.4226    0.0000 C   0  0
   10.1635    5.0000    0.0000 C   0  0
    9.4258    5.4226    0.0000 C   0  0
    8.6882    5.0000    0.0000 C   0  0
    7.9505    5.4226    0.0000 C   0  0
    7.2129    5.0000    0.0000 C   0  0
    6.4753    5.4226    0.0000 C   0  0
    5.7376    5.0000    0.0000 C   0  0
    5.0000    5.4226    0.0000 C   0  0
   13.8516    6.0242    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050320

> <Synonyms>
LMFA01050320

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050320

> <Canonical_Smiles>
CCCCCCCCCCCC[C@H](O)CC(=O)O

> <MMDid>
21695

> <Molecular_Formula>
C15H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.219495

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.7883    6.0137    0.0000 C   0  0
   22.5126    5.5954    0.0000 O   0  0
   21.7883    6.6834    0.0000 O   0  0
   21.0587    5.5954    0.0000 C   0  0  1  0  0  0
   20.3287    6.0136    0.0000 C   0  0
   19.5988    5.5954    0.0000 C   0  0
   18.8689    6.0136    0.0000 C   0  0
   18.1389    5.5954    0.0000 C   0  0
   17.4090    6.0136    0.0000 C   0  0
   16.6790    5.5954    0.0000 C   0  0
   15.9491    6.0136    0.0000 C   0  0
   15.2192    5.5954    0.0000 C   0  0
   14.4892    6.0136    0.0000 C   0  0
   13.7593    5.5954    0.0000 C   0  0
   13.0293    6.0136    0.0000 C   0  0
   12.2994    5.5954    0.0000 C   0  0
   11.5695    6.0136    0.0000 C   0  0
   10.8395    5.5954    0.0000 C   0  0
   10.1096    6.0136    0.0000 C   0  0
    9.3796    5.5954    0.0000 C   0  0
    8.6497    6.0136    0.0000 C   0  0
    7.9198    5.5954    0.0000 C   0  0
    7.1898    6.0136    0.0000 C   0  0
    6.4599    5.5954    0.0000 C   0  0
    5.7299    6.0136    0.0000 C   0  0
    5.0000    5.5954    0.0000 C   0  0
   21.0587    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050321

> <Synonyms>
LMFA01050321

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050321

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O

> <MMDid>
21696

> <Molecular_Formula>
C24H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.360345

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6072    5.4235    0.0000 C   0  0
   15.3405    5.0000    0.0000 O   0  0
   14.6072    6.1016    0.0000 O   0  0
   13.8685    5.0000    0.0000 C   0  0
   13.1295    5.4234    0.0000 C   0  0  2  0  0  0
   12.3904    5.0000    0.0000 C   0  0
   11.6514    5.4234    0.0000 C   0  0
   10.9123    5.0000    0.0000 C   0  0
   10.1733    5.4234    0.0000 C   0  0
    9.4343    5.0000    0.0000 C   0  0
    8.6952    5.4234    0.0000 C   0  0
    7.9562    5.0000    0.0000 C   0  0
    7.2171    5.4234    0.0000 C   0  0
    6.4781    5.0000    0.0000 C   0  0
    5.7390    5.4234    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.1295    6.0261    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050323

> <Synonyms>
LMFA01050323

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050323

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](O)CC(=O)O

> <MMDid>
21697

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6072    6.0263    0.0000 C   0  0
   15.3405    5.6028    0.0000 O   0  0
   14.6072    6.7044    0.0000 O   0  0
   13.8684    5.6028    0.0000 C   0  0
   13.1294    6.0262    0.0000 C   0  0
   12.3904    5.6028    0.0000 C   0  0
   11.6513    6.0262    0.0000 C   0  0
   10.9123    5.6028    0.0000 C   0  0  1  0  0  0
   10.1733    6.0262    0.0000 C   0  0
    9.4342    5.6028    0.0000 C   0  0
    8.6952    6.0262    0.0000 C   0  0
    7.9561    5.6028    0.0000 C   0  0
    7.2171    6.0262    0.0000 C   0  0
    6.4781    5.6028    0.0000 C   0  0
    5.7390    6.0262    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
   10.9123    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050324

> <Synonyms>
LMFA01050324

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050324

> <Canonical_Smiles>
CCCCCCCC[C@@H](O)CCCCC(=O)O

> <MMDid>
21698

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6072    5.4235    0.0000 C   0  0
   15.3405    5.0000    0.0000 O   0  0
   14.6072    6.1016    0.0000 O   0  0
   13.8685    5.0000    0.0000 C   0  0
   13.1295    5.4234    0.0000 C   0  0
   12.3904    5.0000    0.0000 C   0  0
   11.6514    5.4234    0.0000 C   0  0
   10.9123    5.0000    0.0000 C   0  0
   10.1733    5.4234    0.0000 C   0  0
    9.4343    5.0000    0.0000 C   0  0
    8.6952    5.4234    0.0000 C   0  0
    7.9562    5.0000    0.0000 C   0  0
    7.2171    5.4234    0.0000 C   0  0  2  0  0  0
    6.4781    5.0000    0.0000 C   0  0
    5.7390    5.4234    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2171    6.0261    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050325

> <Synonyms>
LMFA01050325

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050325

> <Canonical_Smiles>
CCC[C@H](O)CCCCCCCCCC(=O)O

> <MMDid>
21699

> <Molecular_Formula>
C14H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.203845

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8874    5.4244    0.0000 C   0  0
   14.6223    5.0000    0.0000 O   0  0
   13.8874    6.1040    0.0000 O   0  0
   13.1471    5.0000    0.0000 C   0  0
   12.4064    5.4243    0.0000 C   0  0  1  0  0  0
   11.6658    5.0000    0.0000 C   0  0
   10.9251    5.4243    0.0000 C   0  0
   10.1845    5.0000    0.0000 C   0  0
    9.4439    5.4243    0.0000 C   0  0
    8.7032    5.0000    0.0000 C   0  0
    7.9626    5.4243    0.0000 C   0  0
    7.2219    5.0000    0.0000 C   0  0
    6.4813    5.4243    0.0000 C   0  0
    5.7406    5.0000    0.0000 C   0  0
    5.0000    5.4243    0.0000 C   0  0
   12.4064    6.0284    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050326

> <Synonyms>
LMFA01050326

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050326

> <Canonical_Smiles>
CCCCCCCCCC[C@@H](O)CC(=O)O

> <MMDid>
21700

> <Molecular_Formula>
C13H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.188195

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4456    5.4267    0.0000 C   0  0
   13.1844    5.0000    0.0000 O   0  0
   12.4456    6.1098    0.0000 O   0  0
   11.7013    5.0000    0.0000 C   0  0
   10.9567    5.4267    0.0000 C   0  0  2  0  0  0
   10.2121    5.0000    0.0000 C   0  0
    9.4675    5.4267    0.0000 C   0  0
    8.7229    5.0000    0.0000 C   0  0
    7.9783    5.4267    0.0000 C   0  0
    7.2338    5.0000    0.0000 C   0  0
    6.4892    5.4267    0.0000 C   0  0
    5.7446    5.0000    0.0000 C   0  0
    5.0000    5.4267    0.0000 C   0  0
   10.9567    6.0338    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050327

> <Synonyms>
LMFA01050327

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050327

> <Canonical_Smiles>
CCCCCCCC[C@H](O)CC(=O)O

> <MMDid>
21701

> <Molecular_Formula>
C11H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.156895

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0  1  0  0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.0000    6.0340    0.0000 C   0  0
   11.7012    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  4 14  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050328

> <Synonyms>
LMFA01050328

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050328

> <Canonical_Smiles>
O[C@H](CCCCCCCC=C)C(=O)O

> <MMDid>
21702

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0  2  0  0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.0000    6.0340    0.0000 C   0  0
   11.7012    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  4 14  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050329

> <Synonyms>
LMFA01050329

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050329

> <Canonical_Smiles>
O[C@@H](CCCCCCCC=C)C(=O)O

> <MMDid>
21703

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   17.8010    6.0458    0.0000 C   0  0
   18.5482    5.6142    0.0000 O   0  0
   17.8010    6.7366    0.0000 O   0  0
   17.0483    5.6142    0.0000 C   0  0
   16.2953    6.0458    0.0000 C   0  0
   15.5423    5.6142    0.0000 C   0  0
   14.7892    6.0458    0.0000 C   0  0
   14.0362    5.6142    0.0000 C   0  0
   13.2832    6.0458    0.0000 C   0  0
   12.5302    5.6142    0.0000 C   0  0
   11.7772    6.0458    0.0000 C   0  0
   11.0241    5.6142    0.0000 C   0  0
   10.2711    6.0458    0.0000 C   0  0
    9.5181    5.6142    0.0000 C   0  0
    8.7651    6.0458    0.0000 C   0  0
    8.0121    5.6142    0.0000 C   0  0
    7.2591    6.0458    0.0000 C   0  0
    6.5060    5.6142    0.0000 C   0  0
    5.7530    6.0458    0.0000 C   0  0
    5.0000    5.6142    0.0000 C   0  0
   11.7772    6.6598    0.0000 O   0  0
    9.5181    5.0000    0.0000 O   0  0
    8.7651    6.6598    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 14 22  1  0
 15 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050331

> <Synonyms>
LMFA01050331

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050331

> <Canonical_Smiles>
CC\C=C\CC(O)C(O)\C=C\C(O)CCCCCCCC(=O)O

> <MMDid>
21704

> <Molecular_Formula>
C18H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.224975

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   17.8014    6.0458    0.0000 C   0  0
   18.5486    5.6143    0.0000 O   0  0
   17.8014    6.7367    0.0000 O   0  0
   17.0486    5.6143    0.0000 C   0  0
   16.2956    6.0457    0.0000 C   0  0
   15.5426    5.6143    0.0000 C   0  0
   14.7895    6.0457    0.0000 C   0  0
   14.0365    5.6143    0.0000 C   0  0
   13.2834    6.0457    0.0000 C   0  0
   12.5304    5.6143    0.0000 C   0  0
   11.7774    6.0457    0.0000 C   0  0
   11.0243    5.6143    0.0000 C   0  0
   10.2713    6.0457    0.0000 C   0  0
    9.5182    5.6143    0.0000 C   0  0
    8.7652    6.0457    0.0000 C   0  0
    8.0122    5.6143    0.0000 C   0  0
    7.2591    6.0457    0.0000 C   0  0
    6.5061    5.6143    0.0000 C   0  0
    5.7530    6.0457    0.0000 C   0  0
    5.0000    5.6143    0.0000 C   0  0
   14.7895    6.6598    0.0000 O   0  0
   12.5304    5.0000    0.0000 O   0  0
    9.5182    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 10 22  1  0
 14 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050336

> <Synonyms>
LMFA01050336

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050336

> <Canonical_Smiles>
CCCCCCC(O)C\C=C\C(O)CCC(O)CCCC(=O)O

> <MMDid>
21705

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.3675    6.0314    0.0000 C   0  0
   19.1044    5.6058    0.0000 O   0  0
   18.3675    6.7128    0.0000 O   0  0
   17.6252    5.6058    0.0000 C   0  0
   16.8825    6.0313    0.0000 C   0  0
   16.1399    5.6058    0.0000 C   0  0
   15.3972    6.0313    0.0000 C   0  0
   14.6546    5.6058    0.0000 C   0  0
   13.9119    6.0313    0.0000 C   0  0
   13.1692    5.6058    0.0000 C   0  0
   12.4266    6.0313    0.0000 C   0  0
   11.6839    5.6058    0.0000 C   0  0
   10.9413    6.0313    0.0000 C   0  0
   10.1986    5.6058    0.0000 C   0  0
    9.4559    6.0313    0.0000 C   0  0
    8.7133    5.6058    0.0000 C   0  0
    7.9706    6.0313    0.0000 C   0  0
    7.2280    5.6058    0.0000 C   0  0
    6.4853    6.0313    0.0000 C   0  0
    5.7427    5.6058    0.0000 C   0  0
   12.4266    6.6369    0.0000 O   0  0
   11.6839    5.0000    0.0000 O   0  0
    5.0000    6.0315    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 12 22  1  0
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050337

> <Synonyms>
LMFA01050337

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050337

> <Canonical_Smiles>
OCCCCC\C=C\CC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
21706

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.4514    6.0378    0.0000 C   0  0
   19.1929    5.6096    0.0000 O   0  0
   18.4514    6.7235    0.0000 O   0  0
   17.7044    5.6096    0.0000 C   0  0
   16.9571    6.0377    0.0000 C   0  0
   16.2098    5.6096    0.0000 C   0  0
   15.4625    6.0377    0.0000 C   0  0
   14.7151    5.6096    0.0000 C   0  0
   13.9678    6.0377    0.0000 C   0  0
   13.2205    5.6096    0.0000 C   0  0
   12.4732    6.0377    0.0000 C   0  0  1  0  0  0
   11.7259    5.6096    0.0000 C   0  0  2  0  0  0
   10.9786    6.0377    0.0000 C   0  0
   10.2312    5.6096    0.0000 C   0  0
    9.4839    5.6096    0.0000 C   0  0
    8.7366    6.0377    0.0000 C   0  0
    7.9893    5.6096    0.0000 C   0  0
    7.2420    6.0377    0.0000 C   0  0
    6.4946    5.6096    0.0000 C   0  0
    5.7473    6.0377    0.0000 C   0  0
   12.4732    6.6472    0.0000 O   0  0
   11.7259    5.0000    0.0000 O   0  0
    5.0000    5.6093    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 22  1  1
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050338

> <Synonyms>
LMFA01050338

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050338

> <Canonical_Smiles>
OCCCCC\C=C/C[C@H](O)[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21707

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7641    5.4214    0.0000 C   0  0
   17.4936    5.0000    0.0000 O   0  0
   16.7641    6.0960    0.0000 O   0  0
   16.0291    5.0000    0.0000 C   0  0
   15.2939    5.4212    0.0000 C   0  0
   14.5586    5.0000    0.0000 C   0  0
   13.8233    5.4212    0.0000 C   0  0
   13.0880    5.0000    0.0000 C   0  0
   12.3528    5.4212    0.0000 C   0  0
   11.6175    5.0000    0.0000 C   0  0
   10.8822    5.4212    0.0000 C   0  0
   10.1469    5.0000    0.0000 C   0  0
    9.4117    5.4212    0.0000 C   0  0
    8.6764    5.0000    0.0000 C   0  0
    7.9411    5.4212    0.0000 C   0  0
    7.2058    5.0000    0.0000 C   0  0
    6.4706    5.4212    0.0000 C   0  0
    5.7353    5.0000    0.0000 C   0  0
   10.8822    6.0209    0.0000 O   0  0
    5.0000    5.4215    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 18 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050340

> <Synonyms>
LMFA01050340

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050340

> <Canonical_Smiles>
OCCCCCCCC(O)CCCCCCCC(=O)O

> <MMDid>
21708

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.0820    5.8249    0.0000 O   0  0
   17.3675    6.2374    0.0000 C   0  0
   16.6529    5.8249    0.0000 C   0  0
   15.9385    6.2374    0.0000 C   0  0
   15.2240    5.8249    0.0000 C   0  0
   14.5095    6.2374    0.0000 C   0  0
   17.3675    7.0625    0.0000 O   0  0
   13.7950    5.8250    0.0000 C   0  0
   13.0805    6.2374    0.0000 C   0  0  1  0  0  0
   12.3660    5.8250    0.0000 C   0  0  2  0  0  0
   11.6515    6.2374    0.0000 C   0  0
   10.8265    6.2374    0.0000 C   0  0
   10.1120    5.8250    0.0000 C   0  0
    9.3975    6.2374    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    7.8580    5.8250    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    6.4290    5.8250    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   13.0805    7.0625    0.0000 O   0  0
   12.3660    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  9 21  1  1
 10 22  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050344

> <Synonyms>
LMFA01050344

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050344

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC(=O)O

> <MMDid>
21709

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.9715    5.8249    0.0000 O   0  0
   17.2569    6.2374    0.0000 C   0  0
   16.5425    5.8249    0.0000 C   0  0
   15.8280    6.2374    0.0000 C   0  0
   15.1135    5.8249    0.0000 C   0  0
   14.3989    6.2374    0.0000 C   0  0
   17.2569    7.0625    0.0000 O   0  0
   13.6845    5.8250    0.0000 C   0  0
   12.9700    6.2374    0.0000 C   0  0  1  0  0  0
   12.2555    5.8250    0.0000 C   0  0  2  0  0  0
   11.5410    6.2374    0.0000 C   0  0
   10.7160    6.2374    0.0000 C   0  0
   10.0015    5.8250    0.0000 C   0  0
    9.2870    6.2374    0.0000 C   0  0
   12.9700    7.0625    0.0000 O   0  0
   12.2555    5.0000    0.0000 O   0  0
    8.5725    5.8250    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    7.1435    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7145    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  9 15  1  1
 10 16  1  1
 17 14  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050345

> <Synonyms>
LMFA01050345

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050345

> <Canonical_Smiles>
CCCCCCCC\C=C/[C@H](O)[C@@H](O)CCCCCC(=O)O

> <MMDid>
21710

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.1924    5.8249    0.0000 O   0  0
   17.4780    6.2374    0.0000 C   0  0
   16.7635    5.8249    0.0000 C   0  0
   16.0490    6.2374    0.0000 C   0  0
   15.3344    5.8249    0.0000 C   0  0
   14.6200    6.2374    0.0000 C   0  0
   17.4780    7.0625    0.0000 O   0  0
   13.9055    5.8250    0.0000 C   0  0
   13.1910    6.2374    0.0000 C   0  0  1  0  0  0
   12.4765    5.8250    0.0000 C   0  0  2  0  0  0
   11.7620    6.2374    0.0000 C   0  0
   10.9370    6.2374    0.0000 C   0  0
   10.2225    5.8250    0.0000 C   0  0
    9.5080    6.2374    0.0000 C   0  0
    8.6830    6.2374    0.0000 C   0  0
    7.9685    5.8250    0.0000 C   0  0
    7.2540    6.2374    0.0000 C   0  0
   13.1910    7.0625    0.0000 O   0  0
   12.4765    5.0000    0.0000 O   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
  9 18  1  1
 10 19  1  1
 17 20  2  0
 21 20  1  0
 22 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050346

> <Synonyms>
LMFA01050346

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050346

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC(=O)O

> <MMDid>
21711

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0820    5.8249    0.0000 O   0  0
   17.3675    6.2374    0.0000 C   0  0
   16.6529    5.8249    0.0000 C   0  0
   15.9385    6.2374    0.0000 C   0  0
   15.2240    5.8249    0.0000 C   0  0
   14.5095    6.2374    0.0000 C   0  0
   17.3675    7.0625    0.0000 O   0  0
   13.7950    5.8250    0.0000 C   0  0
   13.0805    6.2374    0.0000 C   0  0
   12.3660    5.8250    0.0000 C   0  0  1  0  0  0
   11.6515    6.2374    0.0000 C   0  0
   10.8265    6.2374    0.0000 C   0  0
   10.1121    5.8250    0.0000 C   0  0
    9.3975    6.2374    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    7.8580    5.8250    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    6.4290    5.8250    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   12.3660    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 10 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050348

> <Synonyms>
LMFA01050348

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050348

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/[C@@H](O)CCCCCCC(=O)O

> <MMDid>
21712

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    5.5989    0.0000 C   0  0
   10.1399    6.0196    0.0000 C   0  0
    9.4057    5.5989    0.0000 C   0  0  1  0  0  0
    8.6714    6.0196    0.0000 C   0  0
    7.9371    5.5989    0.0000 C   0  0
    7.2028    6.0196    0.0000 C   0  0
    6.4686    5.5989    0.0000 C   0  0
    5.7343    6.0196    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4057    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050354

> <Synonyms>
LMFA01050354

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050354

> <Canonical_Smiles>
CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O

> <MMDid>
21713

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0  1  0  0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.6714    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050355

> <Synonyms>
LMFA01050355

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050355

> <Canonical_Smiles>
CCCCC[C@@H](O)CCCCCCCCCCCC(=O)O

> <MMDid>
21714

> <Molecular_Formula>
C18H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.266445

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.6320    5.8044    0.0000 O   0  0
    5.7207    6.2695    0.0000 C   0  0
    6.4371    5.8547    0.0000 C   0  0
    7.1536    6.2654    0.0000 C   0  0
    7.8700    5.8506    0.0000 C   0  0
    8.5865    6.2612    0.0000 C   0  0
    9.3029    5.8463    0.0000 C   0  0
   10.0194    6.2569    0.0000 C   0  0
   10.7358    5.8422    0.0000 C   0  0
   11.4523    6.2528    0.0000 C   0  0
   12.1688    5.8381    0.0000 C   0  0
   12.8852    6.2486    0.0000 C   0  0
   13.6017    5.8338    0.0000 C   0  0
   14.3181    6.2444    0.0000 C   0  0
   15.0346    5.8296    0.0000 C   0  0
   15.7971    6.1731    0.0000 C   0  0
   16.4675    5.8255    0.0000 C   0  0
   17.1839    6.2360    0.0000 C   0  0
   17.9004    5.8212    0.0000 C   0  0
   18.6169    6.2318    0.0000 C   0  0
   19.3333    5.8170    0.0000 C   0  0
   20.0498    6.2277    0.0000 C   0  0
   20.7662    5.8129    0.0000 C   0  0
   21.4827    6.2234    0.0000 C   0  0
   22.1991    5.8087    0.0000 C   0  0
   22.9156    6.2193    0.0000 C   0  0
    5.0000    5.8547    0.0000 C   0  0
   22.9114    7.0488    0.0000 O   0  0
   15.0304    5.0000    0.0000 O   0  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
  6  7  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
  2  3  1  0
 25 26  1  0
 26  1  1  0
 13 14  1  0
  2 27  1  0
  7  8  1  0
 26 28  2  0
 14 15  1  0
 15 29  1  0
  4  5  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01050356

> <Synonyms>
LMFA01050356

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01050356

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)CCCCCCCCCCC(=O)O

> <MMDid>
21715

> <Molecular_Formula>
C26H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.391645

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.7144    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2869    5.8249    0.0000 O   0  0
    8.5724    7.0624    0.0000 O   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  2  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060009

> <Synonyms>
LMFA01060009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060009

> <Canonical_Smiles>
CCC(=O)CCC(=O)O

> <MMDid>
21716

> <Molecular_Formula>
C6H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.062995

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    6.4288    6.2375    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    7.8578    6.2375    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
   10.0014    5.8249    0.0000 O   0  0
    9.2868    7.0624    0.0000 O   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    8.5723    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  4 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060011

> <Synonyms>
LMFA01060011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060011

> <Canonical_Smiles>
CCCCCC(=O)C(=O)O

> <MMDid>
21717

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    7.8578    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060012

> <Synonyms>
LMFA01060012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060012

> <Canonical_Smiles>
CCCCC(=O)CC(=O)O

> <MMDid>
21718

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    6.4288    6.2375    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    7.8578    6.2375    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
   10.0014    5.8249    0.0000 O   0  0
    9.2868    7.0624    0.0000 O   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    7.1433    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  2 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060013

> <Synonyms>
LMFA01060013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060013

> <Canonical_Smiles>
CCCC(=O)CCC(=O)O

> <MMDid>
21719

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    6.4288    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 O   0  0
    9.2868    6.2375    0.0000 O   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4288    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  1 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060014

> <Synonyms>
LMFA01060014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060014

> <Canonical_Smiles>
CCC(=O)CCCC(=O)O

> <MMDid>
21720

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    6.4288    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 O   0  0
    9.2868    7.0624    0.0000 O   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060015

> <Synonyms>
LMFA01060015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060015

> <Canonical_Smiles>
CC(=O)CCCCC(=O)O

> <MMDid>
21721

> <Molecular_Formula>
C7H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.078645

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    7.1432    6.2375    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2375    0.0000 C   0  0
   10.7158    5.8249    0.0000 O   0  0
   10.0013    7.0625    0.0000 O   0  0
    6.4288    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060016

> <Synonyms>
LMFA01060016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060016

> <Canonical_Smiles>
CCCCCCC(=O)C(=O)O

> <MMDid>
21722

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    7.1432    6.2375    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2375    0.0000 C   0  0
   10.7158    5.8249    0.0000 O   0  0
   10.0013    7.0625    0.0000 O   0  0
    6.4288    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    7.8578    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060018

> <Synonyms>
LMFA01060018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060018

> <Canonical_Smiles>
CCCCC(=O)CCC(=O)O

> <MMDid>
21723

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    7.1432    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 O   0  0
   10.0013    6.2375    0.0000 O   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    7.1432    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060019

> <Synonyms>
LMFA01060019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060019

> <Canonical_Smiles>
CCCC(=O)CCCC(=O)O

> <MMDid>
21724

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    7.1432    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 O   0  0
   10.0013    7.0624    0.0000 O   0  0
    6.4288    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4288    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060020

> <Synonyms>
LMFA01060020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060020

> <Canonical_Smiles>
CCC(=O)CCCCC(=O)O

> <MMDid>
21725

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    7.1432    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 O   0  0
   10.0013    6.2375    0.0000 O   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060021

> <Synonyms>
LMFA01060021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060021

> <Canonical_Smiles>
CC(=O)CCCCCC(=O)O

> <MMDid>
21726

> <Molecular_Formula>
C8H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.094295

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    7.8577    6.2375    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    5.8250    0.0000 O   0  0
   10.7159    7.0625    0.0000 O   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   10.0013    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060022

> <Synonyms>
LMFA01060022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060022

> <Canonical_Smiles>
CCCCCCCC(=O)C(=O)O

> <MMDid>
21727

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    7.8577    6.2375    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    5.8250    0.0000 O   0  0
   10.7159    7.0625    0.0000 O   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060023

> <Synonyms>
LMFA01060023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060023

> <Canonical_Smiles>
CCCCCC(=O)CCC(=O)O

> <MMDid>
21728

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    7.8577    5.4126    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    9.2867    5.4126    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
   10.7157    5.4126    0.0000 C   0  0
   11.4302    5.0000    0.0000 O   0  0
   10.7157    6.2375    0.0000 O   0  0
    7.1432    5.0001    0.0000 C   0  0
    6.4288    5.4126    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    7.8577    6.2374    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060024

> <Synonyms>
LMFA01060024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060024

> <Canonical_Smiles>
CCCCC(=O)CCCC(=O)O

> <MMDid>
21729

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    7.8577    6.2374    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   11.4304    5.8249    0.0000 O   0  0
   10.7159    7.0624    0.0000 O   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    7.1433    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060025

> <Synonyms>
LMFA01060025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060025

> <Canonical_Smiles>
CCCC(=O)CCCCC(=O)O

> <MMDid>
21730

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    7.8577    5.4126    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    9.2867    5.4126    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
   10.7157    5.4126    0.0000 C   0  0
   11.4302    5.0000    0.0000 O   0  0
   10.7157    6.2375    0.0000 O   0  0
    7.1432    5.0001    0.0000 C   0  0
    6.4288    5.4126    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    6.4288    6.2374    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060026

> <Synonyms>
LMFA01060026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060026

> <Canonical_Smiles>
CCC(=O)CCCCCC(=O)O

> <MMDid>
21731

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    8.5721    6.2375    0.0000 C   0  0
    9.2867    5.8250    0.0000 C   0  0
   10.0012    6.2375    0.0000 C   0  0
   10.7158    5.8250    0.0000 C   0  0
   11.4303    6.2375    0.0000 C   0  0
   12.1449    5.8250    0.0000 O   0  0
   11.4303    7.0625    0.0000 O   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    9.2867    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060029

> <Synonyms>
LMFA01060029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060029

> <Canonical_Smiles>
CCCCCCC(=O)CCC(=O)O

> <MMDid>
21732

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    8.5721    5.4126    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
   10.0011    5.4126    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   11.4301    5.4126    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4301    6.2376    0.0000 O   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1432    5.4126    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4126    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5721    6.2374    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060030

> <Synonyms>
LMFA01060030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060030

> <Canonical_Smiles>
CCCCCC(=O)CCCC(=O)O

> <MMDid>
21733

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    8.5721    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1449    5.8249    0.0000 O   0  0
   11.4303    7.0624    0.0000 O   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    7.8577    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060031

> <Synonyms>
LMFA01060031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060031

> <Canonical_Smiles>
CCCCC(=O)CCCCC(=O)O

> <MMDid>
21734

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    8.5721    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1449    5.8249    0.0000 O   0  0
   11.4303    7.0624    0.0000 O   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    6.4289    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060032

> <Synonyms>
LMFA01060032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060032

> <Canonical_Smiles>
CCC(=O)CCCCCCC(=O)O

> <MMDid>
21735

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    8.5721    5.4126    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
   10.0011    5.4126    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   11.4301    5.4126    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
   11.4301    6.2376    0.0000 O   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1432    5.4126    0.0000 C   0  0
    6.4288    5.0001    0.0000 C   0  0
    5.7144    5.4126    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2374    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060033

> <Synonyms>
LMFA01060033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060033

> <Canonical_Smiles>
CC(=O)CCCCCCCC(=O)O

> <MMDid>
21736

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    9.2865    5.4125    0.0000 C   0  0
   10.0010    5.0000    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 O   0  0
   12.1447    6.2375    0.0000 O   0  0
    8.5721    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   10.7156    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060034

> <Synonyms>
LMFA01060034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060034

> <Canonical_Smiles>
CCCCCCCCC(=O)CC(=O)O

> <MMDid>
21737

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    9.2865    6.2375    0.0000 C   0  0
   10.0010    5.8249    0.0000 C   0  0
   10.7156    6.2375    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.1447    6.2375    0.0000 C   0  0
   12.8592    5.8249    0.0000 O   0  0
   12.1447    7.0625    0.0000 O   0  0
    8.5721    5.8250    0.0000 C   0  0
    7.8577    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   10.0010    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060035

> <Synonyms>
LMFA01060035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060035

> <Canonical_Smiles>
CCCCCCCC(=O)CCC(=O)O

> <MMDid>
21738

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    9.2865    5.4125    0.0000 C   0  0
   10.0010    5.0000    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 O   0  0
   12.1447    6.2375    0.0000 O   0  0
    8.5721    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.2865    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060036

> <Synonyms>
LMFA01060036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060036

> <Canonical_Smiles>
CCCCCCC(=O)CCCC(=O)O

> <MMDid>
21739

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    9.2865    5.4125    0.0000 C   0  0
   10.0010    5.0000    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 O   0  0
   12.1447    6.2375    0.0000 O   0  0
    8.5721    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4289    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060037

> <Synonyms>
LMFA01060037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060037

> <Canonical_Smiles>
CCC(=O)CCCCCCCC(=O)O

> <MMDid>
21740

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    9.2865    6.2374    0.0000 C   0  0
   10.0010    5.8249    0.0000 C   0  0
   10.7156    6.2374    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 O   0  0
   12.1447    7.0624    0.0000 O   0  0
    8.5721    5.8249    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060038

> <Synonyms>
LMFA01060038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060038

> <Canonical_Smiles>
CC(=O)CCCCCCCCC(=O)O

> <MMDid>
21741

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   10.0010    6.2375    0.0000 C   0  0
   10.7155    5.8249    0.0000 C   0  0
   11.4301    6.2375    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   12.8592    6.2375    0.0000 C   0  0
   13.5737    5.8249    0.0000 O   0  0
   12.8592    7.0625    0.0000 O   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7155    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060039

> <Synonyms>
LMFA01060039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060039

> <Canonical_Smiles>
CCCCCCCCC(=O)CCC(=O)O

> <MMDid>
21742

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   10.0010    5.4125    0.0000 C   0  0
   10.7155    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
   12.8592    6.2375    0.0000 O   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    7.1433    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060040

> <Synonyms>
LMFA01060040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060040

> <Canonical_Smiles>
CCCC(=O)CCCCCCCC(=O)O

> <MMDid>
21743

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   10.7155    6.2375    0.0000 C   0  0
   11.4300    5.8250    0.0000 C   0  0
   12.1445    6.2375    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    6.2375    0.0000 C   0  0
   14.2882    5.8250    0.0000 O   0  0
   13.5736    7.0625    0.0000 O   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    6.2375    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   12.8591    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060041

> <Synonyms>
LMFA01060041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060041

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21744

> <Molecular_Formula>
C13H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.172545

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   10.7155    6.2374    0.0000 C   0  0
   11.4300    5.8249    0.0000 C   0  0
   12.1445    6.2374    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5736    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 O   0  0
   13.5736    7.0624    0.0000 O   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    6.2374    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    7.1433    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060042

> <Synonyms>
LMFA01060042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060042

> <Canonical_Smiles>
CCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21745

> <Molecular_Formula>
C13H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.172545

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   10.7155    6.2374    0.0000 C   0  0
   11.4300    5.8249    0.0000 C   0  0
   12.1445    6.2374    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5736    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 O   0  0
   13.5736    7.0624    0.0000 O   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    6.2374    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060043

> <Synonyms>
LMFA01060043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060043

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCC(=O)O

> <MMDid>
21746

> <Molecular_Formula>
C13H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.172545

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   11.4299    6.2375    0.0000 C   0  0
   12.1444    5.8250    0.0000 C   0  0
   12.8590    6.2375    0.0000 C   0  0
   13.5735    5.8250    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    5.8250    0.0000 O   0  0
   14.2881    7.0625    0.0000 O   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   12.1444    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060044

> <Synonyms>
LMFA01060044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060044

> <Canonical_Smiles>
CCCCCCCCCCC(=O)CCC(=O)O

> <MMDid>
21747

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   11.4299    6.2374    0.0000 C   0  0
   12.1444    5.8249    0.0000 C   0  0
   12.8590    6.2374    0.0000 C   0  0
   13.5735    5.8249    0.0000 C   0  0
   14.2881    6.2374    0.0000 C   0  0
   15.0026    5.8249    0.0000 O   0  0
   14.2881    7.0624    0.0000 O   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0010    6.2374    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    7.8577    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060045

> <Synonyms>
LMFA01060045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060045

> <Canonical_Smiles>
CCCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21748

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   11.4299    5.4125    0.0000 C   0  0
   12.1444    5.0000    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 O   0  0
   14.2881    6.2376    0.0000 O   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    5.7144    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060046

> <Synonyms>
LMFA01060046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060046

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCC(=O)O

> <MMDid>
21749

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   12.1444    6.2375    0.0000 C   0  0
   12.8589    5.8250    0.0000 C   0  0
   13.5734    6.2375    0.0000 C   0  0
   14.2880    5.8250    0.0000 C   0  0
   15.0026    6.2375    0.0000 C   0  0
   15.7171    5.8250    0.0000 O   0  0
   15.0026    7.0625    0.0000 O   0  0
   11.4299    5.8250    0.0000 C   0  0
   10.7155    6.2375    0.0000 C   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    6.2375    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2375    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   12.8589    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060047

> <Synonyms>
LMFA01060047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060047

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CCC(=O)O

> <MMDid>
21750

> <Molecular_Formula>
C15H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.203845

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   12.1444    5.4125    0.0000 C   0  0
   12.8589    5.0000    0.0000 C   0  0
   13.5734    5.4125    0.0000 C   0  0
   14.2880    5.0000    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 O   0  0
   15.0026    6.2376    0.0000 O   0  0
   11.4299    5.0001    0.0000 C   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0010    5.0001    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    7.8577    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060048

> <Synonyms>
LMFA01060048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060048

> <Canonical_Smiles>
CCCCC(=O)CCCCCCCCCC(=O)O

> <MMDid>
21751

> <Molecular_Formula>
C15H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.203845

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   12.1444    6.2374    0.0000 C   0  0
   12.8589    5.8249    0.0000 C   0  0
   13.5734    6.2374    0.0000 C   0  0
   14.2880    5.8249    0.0000 C   0  0
   15.0026    6.2374    0.0000 C   0  0
   15.7171    5.8249    0.0000 O   0  0
   15.0026    7.0625    0.0000 O   0  0
   11.4299    5.8250    0.0000 C   0  0
   10.7155    6.2374    0.0000 C   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    6.2374    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    6.2374    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060049

> <Synonyms>
LMFA01060049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060049

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCC(=O)O

> <MMDid>
21752

> <Molecular_Formula>
C15H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.203845

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   15.0025    5.8250    0.0000 C   0  0
   15.7170    6.2375    0.0000 C   0  0
   16.4316    5.8250    0.0000 O   0  0
   15.7170    7.0625    0.0000 O   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4299    6.2375    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   15.0025    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060050

> <Synonyms>
LMFA01060050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060050

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21753

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    6.2375    0.0000 C   0  0
   13.5734    5.8250    0.0000 C   0  0
   14.2879    6.2375    0.0000 C   0  0
   15.0025    5.8250    0.0000 C   0  0
   15.7170    6.2375    0.0000 C   0  0
   16.4316    5.8250    0.0000 O   0  0
   15.7170    7.0625    0.0000 O   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4299    6.2375    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0010    6.2375    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   13.5734    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060052

> <Synonyms>
LMFA01060052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060052

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)CCC(=O)O

> <MMDid>
21754

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    5.4125    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7170    6.2376    0.0000 O   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   12.8588    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060053

> <Synonyms>
LMFA01060053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060053

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CCCC(=O)O

> <MMDid>
21755

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    5.4125    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7170    6.2376    0.0000 O   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   11.4299    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060054

> <Synonyms>
LMFA01060054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060054

> <Canonical_Smiles>
CCCCCCCCCC(=O)CCCCCC(=O)O

> <MMDid>
21756

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    6.2374    0.0000 C   0  0
   13.5734    5.8249    0.0000 C   0  0
   14.2879    6.2374    0.0000 C   0  0
   15.0025    5.8249    0.0000 C   0  0
   15.7170    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 O   0  0
   15.7170    7.0625    0.0000 O   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0010    6.2374    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7155    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060055

> <Synonyms>
LMFA01060055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060055

> <Canonical_Smiles>
CCCCCCCCC(=O)CCCCCCC(=O)O

> <MMDid>
21757

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    5.4125    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7170    6.2376    0.0000 O   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   10.0010    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060056

> <Synonyms>
LMFA01060056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060056

> <Canonical_Smiles>
CCCCCCCC(=O)CCCCCCCC(=O)O

> <MMDid>
21758

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    6.2374    0.0000 C   0  0
   13.5734    5.8249    0.0000 C   0  0
   14.2879    6.2374    0.0000 C   0  0
   15.0025    5.8249    0.0000 C   0  0
   15.7170    6.2374    0.0000 C   0  0
   16.4316    5.8249    0.0000 O   0  0
   15.7170    7.0625    0.0000 O   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4299    6.2374    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0010    6.2374    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
    9.2866    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060057

> <Synonyms>
LMFA01060057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060057

> <Canonical_Smiles>
CCCCCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21759

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   12.8588    5.4125    0.0000 C   0  0
   13.5734    5.0000    0.0000 C   0  0
   14.2879    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
   15.7170    6.2376    0.0000 O   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4299    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0010    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
    8.5722    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060058

> <Synonyms>
LMFA01060058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060058

> <Canonical_Smiles>
CCCCCC(=O)CCCCCCCCCC(=O)O

> <MMDid>
21760

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   13.5732    5.4125    0.0000 C   0  0
   14.2878    5.0000    0.0000 C   0  0
   15.0024    5.4125    0.0000 C   0  0
   15.7169    5.0000    0.0000 C   0  0
   16.4314    5.4125    0.0000 C   0  0
   17.1460    5.0000    0.0000 O   0  0
   16.4314    6.2376    0.0000 O   0  0
   12.8588    5.0001    0.0000 C   0  0
   12.1444    5.4125    0.0000 C   0  0
   11.4299    5.0001    0.0000 C   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0010    5.0001    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   10.7155    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060059

> <Synonyms>
LMFA01060059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060059

> <Canonical_Smiles>
CCCCCCCCC(=O)CCCCCCCC(=O)O

> <MMDid>
21761

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   14.2878    6.2375    0.0000 C   0  0
   15.0023    5.8250    0.0000 C   0  0
   15.7168    6.2375    0.0000 C   0  0
   16.4314    5.8250    0.0000 C   0  0
   17.1460    6.2375    0.0000 C   0  0
   17.8605    5.8250    0.0000 O   0  0
   17.1460    7.0625    0.0000 O   0  0
   13.5733    5.8250    0.0000 C   0  0
   12.8589    6.2375    0.0000 C   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4300    6.2375    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2375    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2375    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   15.0023    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060061

> <Synonyms>
LMFA01060061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060061

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)CCC(=O)O

> <MMDid>
21762

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   14.2878    5.4125    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1460    6.2376    0.0000 O   0  0
   13.5733    5.0001    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   14.2878    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060062

> <Synonyms>
LMFA01060062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060062

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CCCC(=O)O

> <MMDid>
21763

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   14.2878    6.2374    0.0000 C   0  0
   15.0023    5.8249    0.0000 C   0  0
   15.7168    6.2374    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1460    6.2374    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1460    7.0625    0.0000 O   0  0
   13.5733    5.8250    0.0000 C   0  0
   12.8589    6.2374    0.0000 C   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4300    6.2374    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0011    6.2374    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   13.5733    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060063

> <Synonyms>
LMFA01060063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060063

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)CCCCC(=O)O

> <MMDid>
21764

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   14.2878    5.4125    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1460    6.2376    0.0000 O   0  0
   13.5733    5.0001    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   12.8589    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060064

> <Synonyms>
LMFA01060064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060064

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CCCCCC(=O)O

> <MMDid>
21765

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   14.2878    5.4125    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1460    6.2376    0.0000 O   0  0
   13.5733    5.0001    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   11.4300    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060065

> <Synonyms>
LMFA01060065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060065

> <Canonical_Smiles>
CCCCCCCCCC(=O)CCCCCCCC(=O)O

> <MMDid>
21766

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   14.2878    6.2374    0.0000 C   0  0
   15.0023    5.8249    0.0000 C   0  0
   15.7168    6.2374    0.0000 C   0  0
   16.4314    5.8249    0.0000 C   0  0
   17.1460    6.2374    0.0000 C   0  0
   17.8605    5.8249    0.0000 O   0  0
   17.1460    7.0625    0.0000 O   0  0
   13.5733    5.8250    0.0000 C   0  0
   12.8589    6.2374    0.0000 C   0  0
   12.1444    5.8250    0.0000 C   0  0
   11.4300    6.2374    0.0000 C   0  0
   10.7155    5.8250    0.0000 C   0  0
   10.0011    6.2374    0.0000 C   0  0
    9.2866    5.8250    0.0000 C   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8577    5.8250    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8250    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7155    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060066

> <Synonyms>
LMFA01060066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060066

> <Canonical_Smiles>
CCCCCCCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21767

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   14.2877    5.8250    0.0000 C   0  0
   15.0022    5.4124    0.0000 C   0  0
   15.7167    5.8250    0.0000 C   0  0
   16.4312    5.4124    0.0000 C   0  0
   17.1458    5.8250    0.0000 C   0  0
   17.8604    5.4124    0.0000 O   0  0
   17.1458    6.6500    0.0000 O   0  0
   13.5732    5.4125    0.0000 C   0  0
   12.8588    5.8250    0.0000 C   0  0
   12.1444    5.4125    0.0000 C   0  0
   11.4299    5.8250    0.0000 C   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   11.4299    6.6500    0.0000 O   0  0
    8.5721    5.0000    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  2  0
 14 22  1  0
 22 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060067

> <Synonyms>
LMFA01060067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060067

> <Canonical_Smiles>
CCCCCC1OC1\C=C\C(=O)CCCCCCCC(=O)O

> <MMDid>
21768

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   14.2878    5.4125    0.0000 C   0  0
   15.0023    5.0000    0.0000 C   0  0
   15.7168    5.4125    0.0000 C   0  0
   16.4314    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.8605    5.0000    0.0000 O   0  0
   17.1460    6.2376    0.0000 O   0  0
   13.5733    5.0001    0.0000 C   0  0
   12.8589    5.4125    0.0000 C   0  0
   12.1444    5.0001    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   10.7155    5.0001    0.0000 C   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0001    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0001    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   11.4300    6.2375    0.0000 O   0  0
    8.5722    6.2375    0.0000 O   0  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  2  0
  2  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  2  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060068

> <Synonyms>
LMFA01060068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060068

> <Canonical_Smiles>
CCCCCC(O)\C=C\CC(=O)CCCCCCCC(=O)O

> <MMDid>
21769

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   10.7157    5.0000    0.0000 O   0  0
    8.5723    7.0623    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  1 21  2  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060069

> <Synonyms>
LMFA01060069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060069

> <Canonical_Smiles>
CCCCCC(O)\C=C\C(=O)CCCCCCCCC(=O)O

> <MMDid>
21770

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1446    5.8249    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 C   0  0
   17.1463    6.2374    0.0000 C   0  0
   17.8608    5.8249    0.0000 O   0  0
   17.1463    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2867    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    8.5723    7.0623    0.0000 O   0  0
    9.2867    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  0
 14 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060070

> <Synonyms>
LMFA01060070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060070

> <Canonical_Smiles>
CCCCCC(O)C(=O)C\C=C\CCCCCCCC(=O)O

> <MMDid>
21771

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8607    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4301    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060071

> <Synonyms>
LMFA01060071

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060071

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(=O)CCCCCCCC(=O)O

> <MMDid>
21772

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.7156    5.0000    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 C   0  0
   17.1461    5.4125    0.0000 C   0  0
   17.8607    5.0000    0.0000 O   0  0
   17.1461    6.2375    0.0000 O   0  0
   10.0012    5.4125    0.0000 C   0  0
    9.2867    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.5722    6.2374    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060072

> <Synonyms>
LMFA01060072

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060072

> <Canonical_Smiles>
CCCCCC(=O)\C=C\C=C\CCCCCCCC(=O)O

> <MMDid>
21773

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   12.2551    5.8249    0.0000 C   0  0
   13.6841    5.8249    0.0000 C   0  0
   12.9696    6.2374    0.0000 C   0  0
   14.3986    6.2374    0.0000 C   0  0
   15.1131    5.8249    0.0000 C   0  0
   15.8276    6.2374    0.0000 C   0  0
   16.5421    5.8249    0.0000 C   0  0
   17.2566    6.2374    0.0000 C   0  0
   17.9712    5.8249    0.0000 C   0  0
   18.6857    6.2374    0.0000 C   0  0
   19.4002    5.8249    0.0000 O   0  0
   18.6857    7.0624    0.0000 O   0  0
   11.5406    6.2374    0.0000 C   0  0
   10.7156    6.2374    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    8.5723    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 17 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060073

> <Synonyms>
LMFA01060073

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060073

> <Canonical_Smiles>
CCCCCC(=O)\C=C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
21774

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   11.8614    6.0588    0.0000 C   0  0
   12.6179    5.6219    0.0000 O   0  0
   11.8614    6.7583    0.0000 O   0  0
   11.0993    5.6219    0.0000 C   0  0
   10.3369    6.0588    0.0000 C   0  0
    9.5745    5.6219    0.0000 C   0  0
    8.8121    6.0588    0.0000 C   0  0
    8.0497    5.6219    0.0000 C   0  0
    7.2873    6.0588    0.0000 C   0  0
    6.5248    5.6219    0.0000 C   0  0
    5.7624    6.0588    0.0000 C   0  0
    5.0000    5.6219    0.0000 C   0  0
   10.3369    6.6805    0.0000 O   0  0
    8.0497    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
  8 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060079

> <Synonyms>
LMFA01060079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060079

> <Canonical_Smiles>
CCCCC(=O)CCC(=O)CC(=O)O

> <MMDid>
21775

> <Molecular_Formula>
C10H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.10486

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   11.8614    6.0588    0.0000 C   0  0
   12.6179    5.6219    0.0000 O   0  0
   11.8614    6.7583    0.0000 O   0  0
   11.0993    5.6219    0.0000 C   0  0
   10.3369    6.0588    0.0000 C   0  0
    9.5745    5.6219    0.0000 C   0  0
    8.8121    6.0588    0.0000 C   0  0
    8.0497    5.6219    0.0000 C   0  0
    7.2873    6.0588    0.0000 C   0  0
    6.5248    5.6219    0.0000 C   0  0
    5.7624    6.0588    0.0000 C   0  0
    5.0000    5.6219    0.0000 C   0  0
    8.0497    5.0000    0.0000 O   0  0
    5.7624    6.6805    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  2  0
 11 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060080

> <Synonyms>
LMFA01060080

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060080

> <Canonical_Smiles>
CC(=O)CCC(=O)CCCCC(=O)O

> <MMDid>
21776

> <Molecular_Formula>
C10H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.10486

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2413    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060081

> <Synonyms>
LMFA01060081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060081

> <Canonical_Smiles>
CCCC(=O)CCCCCC(=O)O

> <MMDid>
21777

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060082

> <Synonyms>
LMFA01060082

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060082

> <Canonical_Smiles>
CC(=O)CCCCC\C=C\C(=O)O

> <MMDid>
21778

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.8017    6.0496    0.0000 C   0  0
   12.5516    5.6165    0.0000 O   0  0
   11.8017    6.7430    0.0000 O   0  0
   11.0462    5.6165    0.0000 C   0  0
   10.2904    5.6165    0.0000 C   0  0
    9.5347    6.0496    0.0000 C   0  0
    8.7789    5.6165    0.0000 C   0  0
    8.0231    6.0496    0.0000 C   0  0
    7.2673    5.6165    0.0000 C   0  0
    6.5116    6.0496    0.0000 C   0  0
    5.7558    5.6165    0.0000 C   0  0
    5.0000    6.0496    0.0000 C   0  0
    5.7558    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060083

> <Synonyms>
LMFA01060083

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060083

> <Canonical_Smiles>
CC(=O)CCCCC\C=C/C(=O)O

> <MMDid>
21779

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7355    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060084

> <Synonyms>
LMFA01060084

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060084

> <Canonical_Smiles>
CC\C=C\CC(=O)CCCC(=O)O

> <MMDid>
21780

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.7446    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060085

> <Synonyms>
LMFA01060085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060085

> <Canonical_Smiles>
OC(=O)CCC\C=C\C\C=C\C=O

> <MMDid>
21781

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060086

> <Synonyms>
LMFA01060086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060086

> <Canonical_Smiles>
CC(=O)\C=C\C=C=C\C=C\C(=O)O

> <MMDid>
21782

> <Molecular_Formula>
C10H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.062995

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4454    6.0340    0.0000 C   0  0
   13.1842    5.6073    0.0000 O   0  0
   12.4454    6.7172    0.0000 O   0  0
   11.7012    5.6073    0.0000 C   0  0
   10.9566    6.0340    0.0000 C   0  0
   10.2120    5.6073    0.0000 C   0  0
    9.4674    6.0340    0.0000 C   0  0
    8.7229    5.6073    0.0000 C   0  0
    7.9783    6.0340    0.0000 C   0  0
    7.2337    5.6073    0.0000 C   0  0
    6.4891    6.0340    0.0000 C   0  0
    5.7446    5.6073    0.0000 C   0  0
    5.0000    6.0340    0.0000 C   0  0
   11.7012    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060087

> <Synonyms>
LMFA01060087

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060087

> <Canonical_Smiles>
CCCCCCCCCC(=O)C(=O)O

> <MMDid>
21783

> <Molecular_Formula>
C11H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.141245

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1667    5.4255    0.0000 C   0  0
   13.9034    5.0000    0.0000 O   0  0
   13.1667    6.1067    0.0000 O   0  0
   12.4245    5.0000    0.0000 C   0  0
   11.6821    5.4255    0.0000 C   0  0
   10.9396    5.0000    0.0000 C   0  0
   10.1972    5.4255    0.0000 C   0  0
    9.4547    5.0000    0.0000 C   0  0
    8.7123    5.4255    0.0000 C   0  0
    7.9698    5.0000    0.0000 C   0  0
    7.2274    5.4255    0.0000 C   0  0
    6.4849    5.0000    0.0000 C   0  0
    5.7425    5.4255    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7425    6.0309    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060088

> <Synonyms>
LMFA01060088

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060088

> <Canonical_Smiles>
CC(=O)CCCCCCCCCC(=O)O

> <MMDid>
21784

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.8869    6.0285    0.0000 C   0  0
   14.6218    5.6041    0.0000 O   0  0
   13.8869    6.7080    0.0000 O   0  0
   13.1466    5.6041    0.0000 C   0  0
   12.4060    6.0285    0.0000 C   0  0
   11.6654    5.6041    0.0000 C   0  0
   10.9248    6.0285    0.0000 C   0  0
   10.1842    5.6041    0.0000 C   0  0
    9.4436    6.0285    0.0000 C   0  0
    8.7030    5.6041    0.0000 C   0  0
    7.9624    6.0285    0.0000 C   0  0
    7.2218    5.6041    0.0000 C   0  0
    6.4812    6.0285    0.0000 C   0  0
    5.7406    5.6041    0.0000 C   0  0
    5.7406    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060089

> <Synonyms>
LMFA01060089

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060089

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCC=O

> <MMDid>
21785

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1665    6.0311    0.0000 C   0  0
   13.9032    5.6056    0.0000 O   0  0
   13.1665    6.7123    0.0000 O   0  0
   12.4244    5.6056    0.0000 C   0  0
   11.6820    6.0311    0.0000 C   0  0
   10.9395    5.6056    0.0000 C   0  0
   10.1971    6.0311    0.0000 C   0  0
    9.4546    5.6056    0.0000 C   0  0
    8.7122    6.0311    0.0000 C   0  0
    7.9698    5.6056    0.0000 C   0  0
    7.2273    6.0311    0.0000 C   0  0
    6.4849    5.6056    0.0000 C   0  0
    5.7424    6.0311    0.0000 C   0  0
    5.0000    5.6056    0.0000 C   0  0
   12.4244    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060090

> <Synonyms>
LMFA01060090

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060090

> <Canonical_Smiles>
CCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21786

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.0383    6.0460    0.0000 C   0  0
   14.7857    5.6144    0.0000 O   0  0
   14.0383    6.7371    0.0000 O   0  0
   13.2854    5.6144    0.0000 C   0  0
   12.5322    6.0460    0.0000 C   0  0
   11.7790    5.6144    0.0000 C   0  0
   11.0258    6.0460    0.0000 C   0  0
   10.2725    5.6144    0.0000 C   0  0
    9.5193    6.0460    0.0000 C   0  0
    8.7661    5.6144    0.0000 C   0  0
    8.0129    6.0460    0.0000 C   0  0
    7.2597    5.6144    0.0000 C   0  0
    6.5064    6.0460    0.0000 C   0  0
    5.7532    5.6144    0.0000 C   0  0
    8.0129    6.6602    0.0000 O   0  0
    5.7532    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 14 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060092

> <Synonyms>
LMFA01060092

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060092

> <Canonical_Smiles>
OC(=O)CCCCCCCC(=O)CCC=O

> <MMDid>
21787

> <Molecular_Formula>
C12H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.13616

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.9690    5.4283    0.0000 C   0  0
   14.7106    5.0000    0.0000 O   0  0
   13.9690    6.1141    0.0000 O   0  0
   13.2218    5.0000    0.0000 C   0  0
   12.4744    5.4283    0.0000 C   0  0
   11.7270    5.0000    0.0000 C   0  0
   10.9795    5.4283    0.0000 C   0  0
   10.2321    5.0000    0.0000 C   0  0
    9.4846    5.4283    0.0000 C   0  0
    8.7372    5.0000    0.0000 C   0  0
    7.9898    5.4283    0.0000 C   0  0
    7.2423    5.0000    0.0000 C   0  0
    6.4949    5.0000    0.0000 C   0  0
    5.7474    5.4283    0.0000 C   0  0
    5.7474    6.0378    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060094

> <Synonyms>
LMFA01060094

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060094

> <Canonical_Smiles>
OC(=O)CCCCCCCC\C=C/C=O

> <MMDid>
21788

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.9690    5.4283    0.0000 C   0  0
   14.7106    5.0000    0.0000 O   0  0
   13.9690    6.1141    0.0000 O   0  0
   13.2218    5.0000    0.0000 C   0  0
   12.4744    5.4283    0.0000 C   0  0
   11.7270    5.0000    0.0000 C   0  0
   10.9795    5.4283    0.0000 C   0  0
   10.2321    5.0000    0.0000 C   0  0
    9.4846    5.4283    0.0000 C   0  0
    8.7372    5.0000    0.0000 C   0  0
    7.9898    5.4283    0.0000 C   0  0
    7.2423    5.0000    0.0000 C   0  0
    6.4949    5.0000    0.0000 C   0  0
    5.7474    5.4283    0.0000 C   0  0
    5.7474    6.0378    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060095

> <Synonyms>
LMFA01060095

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060095

> <Canonical_Smiles>
OC(=O)CCC\C=C\C\C=C\C=C/C=O

> <MMDid>
21789

> <Molecular_Formula>
C12H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.109945

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.0382    6.0460    0.0000 C   0  0
   14.7855    5.6144    0.0000 O   0  0
   14.0382    6.7371    0.0000 O   0  0
   13.2853    5.6144    0.0000 C   0  0
   12.5321    6.0460    0.0000 C   0  0
   11.7789    5.6144    0.0000 C   0  0
   11.0257    6.0460    0.0000 C   0  0
   10.2725    5.6144    0.0000 C   0  0
    9.5192    6.0460    0.0000 C   0  0
    8.7660    5.6144    0.0000 C   0  0
    8.0128    6.0460    0.0000 C   0  0
    7.2596    5.6144    0.0000 C   0  0
    6.5064    6.0460    0.0000 C   0  0
    5.7532    5.6144    0.0000 C   0  0
    5.0000    6.0460    0.0000 C   0  0
    7.2596    5.0000    0.0000 O   0  0
    5.7532    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  2  0
 14 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060096

> <Synonyms>
LMFA01060096

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060096

> <Canonical_Smiles>
CC(C)CC(=O)CCCCCCCCC(=O)O

> <MMDid>
21790

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8871    5.4244    0.0000 C   0  0
   14.6219    5.0000    0.0000 O   0  0
   13.8871    6.1039    0.0000 O   0  0
   13.1468    5.0000    0.0000 C   0  0
   12.4062    5.4244    0.0000 C   0  0
   11.6655    5.0000    0.0000 C   0  0
   10.9249    5.4244    0.0000 C   0  0
   10.1843    5.0000    0.0000 C   0  0
    9.4437    5.4244    0.0000 C   0  0
    8.7031    5.0000    0.0000 C   0  0
    7.9625    5.4244    0.0000 C   0  0
    7.2218    5.0000    0.0000 C   0  0
    6.4812    5.4244    0.0000 C   0  0
    5.7406    5.0000    0.0000 C   0  0
    5.0000    5.4244    0.0000 C   0  0
   12.4062    6.0283    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060097

> <Synonyms>
LMFA01060097

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060097

> <Canonical_Smiles>
CCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21791

> <Molecular_Formula>
C13H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.172545

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6067    6.0263    0.0000 C   0  0
   15.3400    5.6028    0.0000 O   0  0
   14.6067    6.7043    0.0000 O   0  0
   13.8680    5.6028    0.0000 C   0  0
   13.1290    6.0263    0.0000 C   0  0
   12.3900    5.6028    0.0000 C   0  0
   11.6510    6.0263    0.0000 C   0  0
   10.9120    5.6028    0.0000 C   0  0
   10.1730    6.0263    0.0000 C   0  0
    9.4340    5.6028    0.0000 C   0  0
    8.6950    6.0263    0.0000 C   0  0
    7.9560    5.6028    0.0000 C   0  0
    7.2170    6.0263    0.0000 C   0  0
    6.4780    5.6028    0.0000 C   0  0
    5.7390    6.0263    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
   13.8680    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060098

> <Synonyms>
LMFA01060098

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060098

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21792

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6067    6.0263    0.0000 C   0  0
   15.3400    5.6028    0.0000 O   0  0
   14.6067    6.7043    0.0000 O   0  0
   13.8680    5.6028    0.0000 C   0  0
   13.1290    6.0263    0.0000 C   0  0
   12.3900    5.6028    0.0000 C   0  0
   11.6510    6.0263    0.0000 C   0  0
   10.9120    5.6028    0.0000 C   0  0
   10.1730    6.0263    0.0000 C   0  0
    9.4340    5.6028    0.0000 C   0  0
    8.6950    6.0263    0.0000 C   0  0
    7.9560    5.6028    0.0000 C   0  0
    7.2170    6.0263    0.0000 C   0  0
    6.4780    5.6028    0.0000 C   0  0
    5.7390    6.0263    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
   10.9120    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060100

> <Synonyms>
LMFA01060100

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060100

> <Canonical_Smiles>
CCCCCCCCC(=O)CCCCC(=O)O

> <MMDid>
21793

> <Molecular_Formula>
C14H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.188195

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.4837    6.0400    0.0000 C   0  0
   16.2267    5.6108    0.0000 O   0  0
   15.4837    6.7271    0.0000 O   0  0
   14.7352    5.6108    0.0000 C   0  0
   13.9863    6.0400    0.0000 C   0  0
   13.2374    5.6108    0.0000 C   0  0
   12.4886    6.0400    0.0000 C   0  0
   11.7397    5.6108    0.0000 C   0  0
   10.9909    6.0400    0.0000 C   0  0
   10.2420    5.6108    0.0000 C   0  0
    9.4932    6.0400    0.0000 C   0  0
    8.7443    5.6108    0.0000 C   0  0
    7.9954    6.0400    0.0000 C   0  0
    7.2466    5.6108    0.0000 C   0  0
    6.4977    6.0400    0.0000 C   0  0
    5.7489    5.6108    0.0000 C   0  0
    5.0000    6.0400    0.0000 C   0  0
    8.7443    5.0000    0.0000 O   0  0
    5.7489    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  2  0
 16 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060101

> <Synonyms>
LMFA01060101

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060101

> <Canonical_Smiles>
CC(C)CCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21794

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3260    6.0243    0.0000 C   0  0
   16.0579    5.6017    0.0000 O   0  0
   15.3260    6.7011    0.0000 O   0  0
   14.5887    5.6017    0.0000 C   0  0
   13.8511    6.0243    0.0000 C   0  0
   13.1136    5.6017    0.0000 C   0  0
   12.3760    6.0243    0.0000 C   0  0
   11.6384    5.6017    0.0000 C   0  0
   10.9008    6.0243    0.0000 C   0  0
   10.1632    5.6017    0.0000 C   0  0
    9.4256    6.0243    0.0000 C   0  0
    8.6880    5.6017    0.0000 C   0  0
    7.9504    6.0243    0.0000 C   0  0
    7.2128    5.6017    0.0000 C   0  0
    6.4752    6.0243    0.0000 C   0  0
    5.7376    5.6017    0.0000 C   0  0
    5.0000    6.0243    0.0000 C   0  0
   14.5887    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060102

> <Synonyms>
LMFA01060102

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060102

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21795

> <Molecular_Formula>
C15H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.203845

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.3262    5.4227    0.0000 C   0  0
   16.0581    5.0000    0.0000 O   0  0
   15.3262    6.0994    0.0000 O   0  0
   14.5889    5.0000    0.0000 C   0  0
   13.8513    5.4227    0.0000 C   0  0
   13.1137    5.0000    0.0000 C   0  0
   12.3761    5.4227    0.0000 C   0  0
   11.6385    5.0000    0.0000 C   0  0
   10.9009    5.4227    0.0000 C   0  0
   10.1632    5.0000    0.0000 C   0  0
    9.4256    5.4227    0.0000 C   0  0
    8.6880    5.0000    0.0000 C   0  0
    7.9504    5.4227    0.0000 C   0  0
    7.2128    5.0000    0.0000 C   0  0
    6.4752    5.4227    0.0000 C   0  0
    5.7376    5.0000    0.0000 C   0  0
    5.0000    5.4227    0.0000 C   0  0
   13.8513    6.0241    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  2  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01060103
DB04039

> <Synonyms>
LMFA01060103
3-Oxo-Pentadecanoic Acid

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01060103

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21796

> <Molecular_Formula>
C15H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.203845

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   14.2321    5.9158    0.0000 C   0  0
   14.8864    5.5379    0.0000 O   0  0
   14.2321    6.5209    0.0000 O   0  0
   13.5729    5.5379    0.0000 C   0  0
   12.9134    5.9158    0.0000 C   0  0
   12.2540    5.5379    0.0000 C   0  0
   11.5945    5.9158    0.0000 C   0  0
   10.9351    5.5379    0.0000 C   0  0
   10.2756    5.9158    0.0000 C   0  0
    9.6162    5.5379    0.0000 C   0  0
    8.9567    5.9158    0.0000 C   0  0
    8.2973    5.5379    0.0000 C   0  0
    7.6378    5.9158    0.0000 C   0  0
    6.9784    5.5379    0.0000 C   0  0
    6.3189    5.9158    0.0000 C   0  0
    5.6595    5.5379    0.0000 C   0  0
    5.0000    5.9158    0.0000 C   0  0
   13.5729    5.0000    0.0000 O   0  0
   12.2540    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 19  1  0
  6 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060104

> <Synonyms>
LMFA01060104

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060104

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(C)C(=O)O

> <MMDid>
21797

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0451    5.4220    0.0000 C   0  0
   16.7757    5.0000    0.0000 O   0  0
   16.0451    6.0976    0.0000 O   0  0
   15.3090    5.0000    0.0000 C   0  0
   14.5727    5.4220    0.0000 C   0  0
   13.8363    5.0000    0.0000 C   0  0
   13.1000    5.4220    0.0000 C   0  0
   12.3636    5.0000    0.0000 C   0  0
   11.6272    5.4220    0.0000 C   0  0
   10.8909    5.0000    0.0000 C   0  0
   10.1545    5.4220    0.0000 C   0  0
    9.4182    5.0000    0.0000 C   0  0
    8.6818    5.4220    0.0000 C   0  0
    7.9454    5.0000    0.0000 C   0  0
    7.2091    5.4220    0.0000 C   0  0
    6.4727    5.0000    0.0000 C   0  0
    5.7364    5.4220    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7364    6.0224    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060105

> <Synonyms>
LMFA01060105

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060105

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21798

> <Molecular_Formula>
C16H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9263    6.0352    0.0000 C   0  0
   17.6660    5.6080    0.0000 O   0  0
   16.9263    6.7191    0.0000 O   0  0
   16.1812    5.6080    0.0000 C   0  0
   15.4358    6.0352    0.0000 C   0  0
   14.6904    5.6080    0.0000 C   0  0
   13.9450    6.0352    0.0000 C   0  0
   13.1996    5.6080    0.0000 C   0  0
   12.4542    6.0352    0.0000 C   0  0
   11.7087    5.6080    0.0000 C   0  0
   10.9633    6.0352    0.0000 C   0  0
   10.2179    5.6080    0.0000 C   0  0
    9.4725    6.0352    0.0000 C   0  0
    8.7271    5.6080    0.0000 C   0  0
    7.9817    6.0352    0.0000 C   0  0
    7.2362    5.6080    0.0000 C   0  0
    6.4908    6.0352    0.0000 C   0  0
    5.7454    5.6080    0.0000 C   0  0
    5.0000    6.0352    0.0000 C   0  0
   10.2179    5.0000    0.0000 O   0  0
    5.7454    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  2  0
 18 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060106

> <Synonyms>
LMFA01060106

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060106

> <Canonical_Smiles>
CC(C)CCCCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21799

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7635    6.0211    0.0000 C   0  0
   17.4930    5.5997    0.0000 O   0  0
   16.7635    6.6956    0.0000 O   0  0
   16.0286    5.5997    0.0000 C   0  0
   15.2933    6.0211    0.0000 C   0  0
   14.5581    5.5997    0.0000 C   0  0
   13.8229    6.0211    0.0000 C   0  0
   13.0876    5.5997    0.0000 C   0  0
   12.3524    6.0211    0.0000 C   0  0
   11.6172    5.5997    0.0000 C   0  0
   10.8819    6.0211    0.0000 C   0  0
   10.1467    5.5997    0.0000 C   0  0
    9.4114    6.0211    0.0000 C   0  0
    8.6762    5.5997    0.0000 C   0  0
    7.9410    6.0211    0.0000 C   0  0
    7.2057    5.5997    0.0000 C   0  0
    6.4705    6.0211    0.0000 C   0  0
    5.7352    5.5997    0.0000 C   0  0
    5.0000    6.0211    0.0000 C   0  0
    5.7352    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060107

> <Synonyms>
LMFA01060107

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060107

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21800

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7635    6.0211    0.0000 C   0  0
   17.4930    5.5997    0.0000 O   0  0
   16.7635    6.6956    0.0000 O   0  0
   16.0286    5.5997    0.0000 C   0  0
   15.2933    6.0211    0.0000 C   0  0
   14.5581    5.5997    0.0000 C   0  0
   13.8229    6.0211    0.0000 C   0  0
   13.0876    5.5997    0.0000 C   0  0
   12.3524    6.0211    0.0000 C   0  0
   11.6172    5.5997    0.0000 C   0  0
   10.8819    6.0211    0.0000 C   0  0
   10.1467    5.5997    0.0000 C   0  0
    9.4114    6.0211    0.0000 C   0  0
    8.6762    5.5997    0.0000 C   0  0
    7.9410    6.0211    0.0000 C   0  0
    7.2057    5.5997    0.0000 C   0  0
    6.4705    6.0211    0.0000 C   0  0
    5.7352    5.5997    0.0000 C   0  0
    5.0000    6.0211    0.0000 C   0  0
   16.0286    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060108

> <Synonyms>
LMFA01060108

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060108

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21801

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.7637    5.4213    0.0000 C   0  0
   17.4932    5.0000    0.0000 O   0  0
   16.7637    6.0959    0.0000 O   0  0
   16.0287    5.0000    0.0000 C   0  0
   15.2935    5.4213    0.0000 C   0  0
   14.5582    5.0000    0.0000 C   0  0
   13.8230    5.4213    0.0000 C   0  0
   13.0877    5.0000    0.0000 C   0  0
   12.3525    5.4213    0.0000 C   0  0
   11.6172    5.0000    0.0000 C   0  0
   10.8820    5.4213    0.0000 C   0  0
   10.1467    5.0000    0.0000 C   0  0
    9.4115    5.4213    0.0000 C   0  0
    8.6762    5.0000    0.0000 C   0  0
    7.9410    5.4213    0.0000 C   0  0
    7.2057    5.0000    0.0000 C   0  0
    6.4705    5.4213    0.0000 C   0  0
    5.7352    5.0000    0.0000 C   0  0
    5.0000    5.4213    0.0000 C   0  0
   15.2935    6.0209    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060109

> <Synonyms>
LMFA01060109

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060109

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21802

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.7465    6.1954    0.0000 C   0  0
   17.4750    5.7748    0.0000 O   0  0
   16.7465    6.8690    0.0000 O   0  0
   16.0127    5.7748    0.0000 C   0  0
   15.2785    6.1954    0.0000 C   0  0
   14.5443    5.7748    0.0000 C   0  0
   13.8101    6.1954    0.0000 C   0  0
   13.0759    5.7748    0.0000 C   0  0
   12.3417    6.1954    0.0000 C   0  0
   11.6077    5.7748    0.0000 C   0  0
   10.8735    6.1954    0.0000 C   0  0
   10.1393    5.7748    0.0000 C   0  0
    9.4051    6.1954    0.0000 C   0  0
    8.6709    5.7748    0.0000 C   0  0
    7.9366    6.1954    0.0000 C   0  0
    7.2027    5.7748    0.0000 C   0  0
    6.4684    6.1954    0.0000 C   0  0
    5.7342    5.7748    0.0000 C   0  0
    5.0000    6.1954    0.0000 C   0  0
   16.0127    5.1023    0.0000 C   0  0
   14.5443    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4 20  1  0
  6 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060110

> <Synonyms>
LMFA01060110

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060110

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(C)C(=O)O

> <MMDid>
21803

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.8485    5.4244    0.0000 C   0  0
   17.5832    5.0000    0.0000 O   0  0
   16.8485    6.1038    0.0000 O   0  0
   16.1082    5.0000    0.0000 C   0  0
   15.3677    5.4244    0.0000 C   0  0
   14.6271    5.0000    0.0000 C   0  0
   13.8866    5.4244    0.0000 C   0  0
   13.1460    5.0000    0.0000 C   0  0
   12.4055    5.4244    0.0000 C   0  0
   11.6649    5.0000    0.0000 C   0  0
   10.9244    5.4244    0.0000 C   0  0
   10.1838    5.0000    0.0000 C   0  0
    9.4433    5.0000    0.0000 C   0  0
    8.7027    5.4244    0.0000 C   0  0
    7.9622    5.0000    0.0000 C   0  0
    7.2216    5.4244    0.0000 C   0  0
    6.4811    5.0000    0.0000 C   0  0
    5.7405    5.4244    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7027    6.0282    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060111

> <Synonyms>
LMFA01060111

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060111

> <Canonical_Smiles>
CCCCCC(=O)\C=C/C=C/C\C=C\CCCC(=O)O

> <MMDid>
21804

> <Molecular_Formula>
C17H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.188195

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.1398    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060112

> <Synonyms>
LMFA01060112

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060112

> <Canonical_Smiles>
CCCCCCCC(=O)CCCCCCCCCC(=O)O

> <MMDid>
21805

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060113

> <Synonyms>
LMFA01060113

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060113

> <Canonical_Smiles>
CCCCCCC(=O)CCCCCCCCCCC(=O)O

> <MMDid>
21806

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.6713    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060114

> <Synonyms>
LMFA01060114

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060114

> <Canonical_Smiles>
CCCCCC(=O)CCCCCCCCCCCC(=O)O

> <MMDid>
21807

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    7.9370    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060115

> <Synonyms>
LMFA01060115

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060115

> <Canonical_Smiles>
CCCCC(=O)CCCCCCCCCCCCC(=O)O

> <MMDid>
21808

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2028    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060116

> <Synonyms>
LMFA01060116

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060116

> <Canonical_Smiles>
CCCC(=O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21809

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    6.4685    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060117

> <Synonyms>
LMFA01060117

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060117

> <Canonical_Smiles>
CCC(=O)CCCCCCCCCCCCCCC(=O)O

> <MMDid>
21810

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4820    5.4208    0.0000 C   0  0
   18.2105    5.0000    0.0000 O   0  0
   17.4820    6.0944    0.0000 O   0  0
   16.7480    5.0000    0.0000 C   0  0
   16.0138    5.4208    0.0000 C   0  0
   15.2795    5.0000    0.0000 C   0  0
   14.5453    5.4208    0.0000 C   0  0
   13.8110    5.0000    0.0000 C   0  0
   13.0768    5.4208    0.0000 C   0  0
   12.3425    5.0000    0.0000 C   0  0
   11.6083    5.4208    0.0000 C   0  0
   10.8740    5.0000    0.0000 C   0  0
   10.1398    5.4208    0.0000 C   0  0
    9.4055    5.0000    0.0000 C   0  0
    8.6713    5.4208    0.0000 C   0  0
    7.9370    5.0000    0.0000 C   0  0
    7.2028    5.4208    0.0000 C   0  0
    6.4685    5.0000    0.0000 C   0  0
    5.7343    5.4208    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7343    6.0195    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060118

> <Synonyms>
LMFA01060118

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060118

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21811

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   12.3424    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060120

> <Synonyms>
LMFA01060120

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060120

> <Canonical_Smiles>
CCCCCCCCCCC(=O)CCCCCCC(=O)O

> <MMDid>
21812

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6470    6.0332    0.0000 C   0  0
   18.3852    5.6068    0.0000 O   0  0
   17.6470    6.7158    0.0000 O   0  0
   16.9033    5.6068    0.0000 C   0  0
   16.1594    6.0332    0.0000 C   0  0
   15.4154    5.6068    0.0000 C   0  0
   14.6715    6.0332    0.0000 C   0  0
   13.9275    5.6068    0.0000 C   0  0
   13.1835    6.0332    0.0000 C   0  0
   12.4396    5.6068    0.0000 C   0  0
   11.6956    6.0332    0.0000 C   0  0
   10.9517    5.6068    0.0000 C   0  0
   10.2077    6.0332    0.0000 C   0  0
    9.4638    5.6068    0.0000 C   0  0
    8.7198    6.0332    0.0000 C   0  0
    7.9758    5.6068    0.0000 C   0  0
    7.2319    6.0332    0.0000 C   0  0
    6.4879    5.6068    0.0000 C   0  0
    5.7440    6.0332    0.0000 C   0  0
    5.0000    5.6068    0.0000 C   0  0
   11.6956    6.6398    0.0000 O   0  0
   10.9517    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  2  0
 12 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060121

> <Synonyms>
LMFA01060121

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060121

> <Canonical_Smiles>
CCCCCCCCC(=O)C(=O)CCCCCCCC(=O)O

> <MMDid>
21813

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060122

> <Synonyms>
LMFA01060122

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060122

> <Canonical_Smiles>
CCCCCCC(=O)\C=C\CCCCCCCCC(=O)O

> <MMDid>
21814

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5673    5.4236    0.0000 C   0  0
   18.3008    5.0000    0.0000 O   0  0
   17.5673    6.1019    0.0000 O   0  0
   16.8283    5.0000    0.0000 C   0  0
   16.0890    5.4236    0.0000 C   0  0
   15.3498    5.0000    0.0000 C   0  0
   14.6105    5.4236    0.0000 C   0  0
   13.8712    5.0000    0.0000 C   0  0
   13.1320    5.4236    0.0000 C   0  0
   12.3927    5.0000    0.0000 C   0  0
   11.6534    5.4236    0.0000 C   0  0
   10.9142    5.0000    0.0000 C   0  0
   10.1749    5.0000    0.0000 C   0  0
    9.4356    5.4236    0.0000 C   0  0
    8.6964    5.0000    0.0000 C   0  0
    7.9571    5.4236    0.0000 C   0  0
    7.2178    5.0000    0.0000 C   0  0
    6.4785    5.4236    0.0000 C   0  0
    5.7393    5.0000    0.0000 C   0  0
    5.0000    5.4236    0.0000 C   0  0
    9.4356    6.0265    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060123

> <Synonyms>
LMFA01060123

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060123

> <Canonical_Smiles>
CCCCCCC(=O)\C=C/CCCCCCCCC(=O)O

> <MMDid>
21815

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060124

> <Synonyms>
LMFA01060124

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060124

> <Canonical_Smiles>
CCCCCCC(=O)C\C=C\CCCCCCCC(=O)O

> <MMDid>
21816

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5673    5.4236    0.0000 C   0  0
   18.3008    5.0000    0.0000 O   0  0
   17.5673    6.1019    0.0000 O   0  0
   16.8283    5.0000    0.0000 C   0  0
   16.0890    5.4236    0.0000 C   0  0
   15.3498    5.0000    0.0000 C   0  0
   14.6105    5.4236    0.0000 C   0  0
   13.8712    5.0000    0.0000 C   0  0
   13.1320    5.4236    0.0000 C   0  0
   12.3927    5.0000    0.0000 C   0  0
   11.6534    5.4236    0.0000 C   0  0
   10.9142    5.4236    0.0000 C   0  0
   10.1749    5.0000    0.0000 C   0  0
    9.4356    5.4236    0.0000 C   0  0
    8.6964    5.0000    0.0000 C   0  0
    7.9571    5.4236    0.0000 C   0  0
    7.2178    5.0000    0.0000 C   0  0
    6.4785    5.4236    0.0000 C   0  0
    5.7393    5.0000    0.0000 C   0  0
    5.0000    5.4236    0.0000 C   0  0
    9.4356    6.0265    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060125

> <Synonyms>
LMFA01060125

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060125

> <Canonical_Smiles>
CCCCCCC(=O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21817

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.5362    5.4310    0.0000 C   0  0
   19.2823    5.0000    0.0000 O   0  0
   18.5362    6.1209    0.0000 O   0  0
   17.7844    5.0000    0.0000 C   0  0
   17.0324    5.4310    0.0000 C   0  0
   16.2804    5.0000    0.0000 C   0  0
   15.5284    5.4310    0.0000 C   0  0
   14.7763    5.0000    0.0000 C   0  0
   14.0243    5.4310    0.0000 C   0  0
   13.2723    5.0000    0.0000 C   0  0
   12.5203    5.4310    0.0000 C   0  0
   11.7682    5.4310    0.0000 C   0  0
   11.0162    5.0000    0.0000 C   0  0
   10.2642    5.4310    0.0000 C   0  0
    9.5122    5.0000    0.0000 C   0  0
    8.7601    5.4310    0.0000 C   0  0
    8.0081    5.0000    0.0000 C   0  0
    7.2561    5.0000    0.0000 C   0  0
    6.5041    5.4310    0.0000 C   0  0
    5.7520    5.0000    0.0000 C   0  0
   10.2642    6.0442    0.0000 O   0  0
    8.7601    6.0442    0.0000 O   0  0
    5.0000    5.4311    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 16 22  1  0
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060126

> <Synonyms>
LMFA01060126

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060126

> <Canonical_Smiles>
OCC\C=C/C(=C/C(=O)C\C=C/CCCCCCCC(=O)O)/O

> <MMDid>
21818

> <Molecular_Formula>
C18H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.193675

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6536    6.0337    0.0000 C   0  0
   18.3922    5.6072    0.0000 O   0  0
   17.6536    6.7167    0.0000 O   0  0
   16.9096    5.6072    0.0000 C   0  0
   16.1652    6.0337    0.0000 C   0  0
   15.4209    5.6072    0.0000 C   0  0
   14.6765    6.0337    0.0000 C   0  0
   13.9322    5.6072    0.0000 C   0  0
   13.1878    6.0337    0.0000 C   0  0
   12.4435    5.6072    0.0000 C   0  0
   11.6991    6.0337    0.0000 C   0  0
   10.9548    6.0337    0.0000 C   0  0
   10.2104    5.6072    0.0000 C   0  0
    9.4661    5.6072    0.0000 C   0  0
    8.7217    6.0337    0.0000 C   0  0
    7.9774    5.6072    0.0000 C   0  0
    7.2330    6.0337    0.0000 C   0  0
    6.4887    5.6072    0.0000 C   0  0
    5.7443    6.0337    0.0000 C   0  0
    5.0000    5.6072    0.0000 C   0  0
   15.4209    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
  6 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060127

> <Synonyms>
LMFA01060127

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060127

> <Canonical_Smiles>
CC\C=C\C=C\C=C/C=C\CCCCC(=O)CCC(=O)O

> <MMDid>
21819

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.1999    6.0184    0.0000 C   0  0
   18.9275    5.5982    0.0000 O   0  0
   18.1999    6.6913    0.0000 O   0  0
   17.4668    5.5982    0.0000 C   0  0
   16.7335    6.0184    0.0000 C   0  0
   16.0001    5.5982    0.0000 C   0  0
   15.2668    6.0184    0.0000 C   0  0
   14.5334    5.5982    0.0000 C   0  0
   13.8001    6.0184    0.0000 C   0  0
   13.0668    5.5982    0.0000 C   0  0
   12.3334    6.0184    0.0000 C   0  0
   11.6001    5.5982    0.0000 C   0  0
   10.8667    6.0184    0.0000 C   0  0
   10.1334    5.5982    0.0000 C   0  0
    9.4001    6.0184    0.0000 C   0  0
    8.6667    5.5982    0.0000 C   0  0
    7.9334    6.0184    0.0000 C   0  0
    7.2000    5.5982    0.0000 C   0  0
    6.4667    6.0184    0.0000 C   0  0
    5.7333    5.5982    0.0000 C   0  0
    5.0000    6.0184    0.0000 C   0  0
   11.6001    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060128

> <Synonyms>
LMFA01060128

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060128

> <Canonical_Smiles>
CCCCCCCCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21820

> <Molecular_Formula>
C19H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.266445

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.1999    6.0184    0.0000 C   0  0
   18.9275    5.5982    0.0000 O   0  0
   18.1999    6.6913    0.0000 O   0  0
   17.4668    5.5982    0.0000 C   0  0
   16.7335    6.0184    0.0000 C   0  0
   16.0001    5.5982    0.0000 C   0  0
   15.2668    6.0184    0.0000 C   0  0
   14.5334    5.5982    0.0000 C   0  0
   13.8001    6.0184    0.0000 C   0  0
   13.0668    5.5982    0.0000 C   0  0
   12.3334    6.0184    0.0000 C   0  0
   11.6001    5.5982    0.0000 C   0  0
   10.8667    6.0184    0.0000 C   0  0
   10.1334    5.5982    0.0000 C   0  0
    9.4001    6.0184    0.0000 C   0  0
    8.6667    5.5982    0.0000 C   0  0
    7.9334    6.0184    0.0000 C   0  0
    7.2000    5.5982    0.0000 C   0  0
    6.4667    6.0184    0.0000 C   0  0
    5.7333    5.5982    0.0000 C   0  0
    5.0000    6.0184    0.0000 C   0  0
    5.7333    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060129

> <Synonyms>
LMFA01060129

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060129

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21821

> <Molecular_Formula>
C19H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.266445

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.1999    6.0184    0.0000 C   0  0
   18.9275    5.5982    0.0000 O   0  0
   18.1999    6.6913    0.0000 O   0  0
   17.4668    5.5982    0.0000 C   0  0
   16.7335    6.0184    0.0000 C   0  0
   16.0001    5.5982    0.0000 C   0  0
   15.2668    6.0184    0.0000 C   0  0
   14.5334    5.5982    0.0000 C   0  0
   13.8001    6.0184    0.0000 C   0  0
   13.0668    5.5982    0.0000 C   0  0
   12.3334    6.0184    0.0000 C   0  0
   11.6001    5.5982    0.0000 C   0  0
   10.8667    6.0184    0.0000 C   0  0
   10.1334    5.5982    0.0000 C   0  0
    9.4001    6.0184    0.0000 C   0  0
    8.6667    5.5982    0.0000 C   0  0
    7.9334    6.0184    0.0000 C   0  0
    7.2000    5.5982    0.0000 C   0  0
    6.4667    6.0184    0.0000 C   0  0
    5.7333    5.5982    0.0000 C   0  0
    5.0000    6.0184    0.0000 C   0  0
   17.4668    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060130

> <Synonyms>
LMFA01060130

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060130

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21822

> <Molecular_Formula>
C19H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.266445

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.2000    5.4203    0.0000 C   0  0
   18.9277    5.0000    0.0000 O   0  0
   18.2000    6.0931    0.0000 O   0  0
   17.4670    5.0000    0.0000 C   0  0
   16.7336    5.4203    0.0000 C   0  0
   16.0003    5.0000    0.0000 C   0  0
   15.2669    5.4203    0.0000 C   0  0
   14.5336    5.0000    0.0000 C   0  0
   13.8002    5.4203    0.0000 C   0  0
   13.0669    5.0000    0.0000 C   0  0
   12.3335    5.4203    0.0000 C   0  0
   11.6002    5.0000    0.0000 C   0  0
   10.8668    5.4203    0.0000 C   0  0
   10.1335    5.0000    0.0000 C   0  0
    9.4001    5.4203    0.0000 C   0  0
    8.6668    5.0000    0.0000 C   0  0
    7.9334    5.4203    0.0000 C   0  0
    7.2001    5.0000    0.0000 C   0  0
    6.4667    5.4203    0.0000 C   0  0
    5.7334    5.0000    0.0000 C   0  0
    5.0000    5.4203    0.0000 C   0  0
   16.7336    6.0182    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060131

> <Synonyms>
LMFA01060131

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060131

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21823

> <Molecular_Formula>
C19H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.266445

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9178    5.4198    0.0000 C   0  0
   19.6447    5.0000    0.0000 O   0  0
   18.9178    6.0919    0.0000 O   0  0
   18.1856    5.0000    0.0000 C   0  0
   17.4531    5.4198    0.0000 C   0  0
   16.7205    5.0000    0.0000 C   0  0
   15.9880    5.4198    0.0000 C   0  0
   15.2555    5.0000    0.0000 C   0  0
   14.5229    5.4198    0.0000 C   0  0
   13.7904    5.0000    0.0000 C   0  0
   13.0579    5.4198    0.0000 C   0  0
   12.3253    5.0000    0.0000 C   0  0
   11.5928    5.4198    0.0000 C   0  0
   10.8603    5.0000    0.0000 C   0  0
   10.1277    5.4198    0.0000 C   0  0
    9.3952    5.0000    0.0000 C   0  0
    8.6627    5.4198    0.0000 C   0  0
    7.9301    5.0000    0.0000 C   0  0
    7.1976    5.4198    0.0000 C   0  0
    6.4651    5.0000    0.0000 C   0  0
    5.7325    5.4198    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7325    6.0171    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060132

> <Synonyms>
LMFA01060132

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060132

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21824

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9177    6.0173    0.0000 C   0  0
   19.6445    5.5975    0.0000 O   0  0
   18.9177    6.6894    0.0000 O   0  0
   18.1855    5.5975    0.0000 C   0  0
   17.4529    6.0173    0.0000 C   0  0
   16.7204    5.5975    0.0000 C   0  0
   15.9879    6.0173    0.0000 C   0  0
   15.2554    5.5975    0.0000 C   0  0
   14.5228    6.0173    0.0000 C   0  0
   13.7903    5.5975    0.0000 C   0  0
   13.0578    6.0173    0.0000 C   0  0
   12.3253    5.5975    0.0000 C   0  0
   11.5927    6.0173    0.0000 C   0  0
   10.8602    5.5975    0.0000 C   0  0
   10.1277    6.0173    0.0000 C   0  0
    9.3952    5.5975    0.0000 C   0  0
    8.6626    6.0173    0.0000 C   0  0
    7.9301    5.5975    0.0000 C   0  0
    7.1976    6.0173    0.0000 C   0  0
    6.4651    5.5975    0.0000 C   0  0
    5.7325    6.0173    0.0000 C   0  0
    5.0000    5.5975    0.0000 C   0  0
   18.1855    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060133

> <Synonyms>
LMFA01060133

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060133

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21825

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.9178    5.4198    0.0000 C   0  0
   19.6447    5.0000    0.0000 O   0  0
   18.9178    6.0919    0.0000 O   0  0
   18.1856    5.0000    0.0000 C   0  0
   17.4531    5.4198    0.0000 C   0  0
   16.7205    5.0000    0.0000 C   0  0
   15.9880    5.4198    0.0000 C   0  0
   15.2555    5.0000    0.0000 C   0  0
   14.5229    5.4198    0.0000 C   0  0
   13.7904    5.0000    0.0000 C   0  0
   13.0579    5.4198    0.0000 C   0  0
   12.3253    5.0000    0.0000 C   0  0
   11.5928    5.4198    0.0000 C   0  0
   10.8603    5.0000    0.0000 C   0  0
   10.1277    5.4198    0.0000 C   0  0
    9.3952    5.0000    0.0000 C   0  0
    8.6627    5.4198    0.0000 C   0  0
    7.9301    5.0000    0.0000 C   0  0
    7.1976    5.4198    0.0000 C   0  0
    6.4651    5.0000    0.0000 C   0  0
    5.7325    5.4198    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   17.4531    6.0171    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060134

> <Synonyms>
LMFA01060134

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21826

> <Molecular_Formula>
C20H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.282095

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6353    6.0163    0.0000 C   0  0
   20.3614    5.5969    0.0000 O   0  0
   19.6353    6.6877    0.0000 O   0  0
   18.9039    5.5969    0.0000 C   0  0
   18.1721    6.0163    0.0000 C   0  0
   17.4403    5.5969    0.0000 C   0  0
   16.7085    6.0163    0.0000 C   0  0
   15.9767    5.5969    0.0000 C   0  0
   15.2450    6.0163    0.0000 C   0  0
   14.5132    5.5969    0.0000 C   0  0
   13.7814    6.0163    0.0000 C   0  0
   13.0496    5.5969    0.0000 C   0  0
   12.3178    6.0163    0.0000 C   0  0
   11.5860    5.5969    0.0000 C   0  0
   10.8543    6.0163    0.0000 C   0  0
   10.1225    5.5969    0.0000 C   0  0
    9.3907    6.0163    0.0000 C   0  0
    8.6589    5.5969    0.0000 C   0  0
    7.9271    6.0163    0.0000 C   0  0
    7.1953    5.5969    0.0000 C   0  0
    6.4636    6.0163    0.0000 C   0  0
    5.7318    5.5969    0.0000 C   0  0
    5.0000    6.0163    0.0000 C   0  0
   18.9039    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  4 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060135

> <Synonyms>
LMFA01060135

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060135

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21827

> <Molecular_Formula>
C21H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.297745

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6353    6.0163    0.0000 C   0  0
   20.3614    5.5969    0.0000 O   0  0
   19.6353    6.6877    0.0000 O   0  0
   18.9039    5.5969    0.0000 C   0  0
   18.1721    6.0163    0.0000 C   0  0
   17.4403    5.5969    0.0000 C   0  0
   16.7085    6.0163    0.0000 C   0  0
   15.9767    5.5969    0.0000 C   0  0
   15.2450    6.0163    0.0000 C   0  0
   14.5132    5.5969    0.0000 C   0  0
   13.7814    6.0163    0.0000 C   0  0
   13.0496    5.5969    0.0000 C   0  0
   12.3178    6.0163    0.0000 C   0  0
   11.5860    5.5969    0.0000 C   0  0
   10.8543    6.0163    0.0000 C   0  0
   10.1225    5.5969    0.0000 C   0  0
    9.3907    6.0163    0.0000 C   0  0
    8.6589    5.5969    0.0000 C   0  0
    7.9271    6.0163    0.0000 C   0  0
    7.1953    5.5969    0.0000 C   0  0
    6.4636    6.0163    0.0000 C   0  0
    5.7318    5.5969    0.0000 C   0  0
    5.0000    6.0163    0.0000 C   0  0
    5.7318    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060136

> <Synonyms>
LMFA01060136

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060136

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21828

> <Molecular_Formula>
C21H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.297745

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6355    5.4194    0.0000 C   0  0
   20.3616    5.0000    0.0000 O   0  0
   19.6355    6.0908    0.0000 O   0  0
   18.9040    5.0000    0.0000 C   0  0
   18.1722    5.4194    0.0000 C   0  0
   17.4404    5.0000    0.0000 C   0  0
   16.7086    5.4194    0.0000 C   0  0
   15.9769    5.0000    0.0000 C   0  0
   15.2451    5.4194    0.0000 C   0  0
   14.5133    5.0000    0.0000 C   0  0
   13.7815    5.4194    0.0000 C   0  0
   13.0497    5.0000    0.0000 C   0  0
   12.3179    5.4194    0.0000 C   0  0
   11.5861    5.0000    0.0000 C   0  0
   10.8543    5.4194    0.0000 C   0  0
   10.1225    5.0000    0.0000 C   0  0
    9.3907    5.4194    0.0000 C   0  0
    8.6590    5.0000    0.0000 C   0  0
    7.9272    5.4194    0.0000 C   0  0
    7.1954    5.0000    0.0000 C   0  0
    6.4636    5.4194    0.0000 C   0  0
    5.7318    5.0000    0.0000 C   0  0
    5.0000    5.4194    0.0000 C   0  0
   18.1722    6.0161    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060137

> <Synonyms>
LMFA01060137

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21829

> <Molecular_Formula>
C21H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.297745

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6355    5.4194    0.0000 C   0  0
   20.3616    5.0000    0.0000 O   0  0
   19.6355    6.0908    0.0000 O   0  0
   18.9040    5.0000    0.0000 C   0  0
   18.1722    5.4194    0.0000 C   0  0
   17.4404    5.0000    0.0000 C   0  0
   16.7086    5.4194    0.0000 C   0  0
   15.9769    5.0000    0.0000 C   0  0
   15.2451    5.4194    0.0000 C   0  0
   14.5133    5.0000    0.0000 C   0  0
   13.7815    5.4194    0.0000 C   0  0
   13.0497    5.0000    0.0000 C   0  0
   12.3179    5.4194    0.0000 C   0  0
   11.5861    5.0000    0.0000 C   0  0
   10.8543    5.4194    0.0000 C   0  0
   10.1225    5.0000    0.0000 C   0  0
    9.3907    5.4194    0.0000 C   0  0
    8.6590    5.0000    0.0000 C   0  0
    7.9272    5.4194    0.0000 C   0  0
    7.1954    5.0000    0.0000 C   0  0
    6.4636    5.4194    0.0000 C   0  0
    5.7318    5.0000    0.0000 C   0  0
    5.0000    5.4194    0.0000 C   0  0
   16.7086    6.0161    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060138

> <Synonyms>
LMFA01060138

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060138

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)CCCC(=O)O

> <MMDid>
21830

> <Molecular_Formula>
C21H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.297745

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3528    6.0153    0.0000 C   0  0
   21.0783    5.5964    0.0000 O   0  0
   20.3528    6.6861    0.0000 O   0  0
   19.6220    5.5964    0.0000 C   0  0
   18.8909    6.0153    0.0000 C   0  0
   18.1598    5.5964    0.0000 C   0  0
   17.4287    6.0153    0.0000 C   0  0
   16.6976    5.5964    0.0000 C   0  0
   15.9665    6.0153    0.0000 C   0  0
   15.2354    5.5964    0.0000 C   0  0
   14.5043    6.0153    0.0000 C   0  0
   13.7732    5.5964    0.0000 C   0  0
   13.0421    6.0153    0.0000 C   0  0
   12.3110    5.5964    0.0000 C   0  0
   11.5799    6.0153    0.0000 C   0  0
   10.8488    5.5964    0.0000 C   0  0
   10.1177    6.0153    0.0000 C   0  0
    9.3866    5.5964    0.0000 C   0  0
    8.6555    6.0153    0.0000 C   0  0
    7.9244    5.5964    0.0000 C   0  0
    7.1933    6.0153    0.0000 C   0  0
    6.4622    5.5964    0.0000 C   0  0
    5.7311    6.0153    0.0000 C   0  0
    5.0000    5.5964    0.0000 C   0  0
   13.7732    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060139

> <Synonyms>
LMFA01060139

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060139

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)CCCCCCCCC(=O)O

> <MMDid>
21831

> <Molecular_Formula>
C22H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.313395

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3528    6.0153    0.0000 C   0  0
   21.0783    5.5964    0.0000 O   0  0
   20.3528    6.6861    0.0000 O   0  0
   19.6220    5.5964    0.0000 C   0  0
   18.8909    6.0153    0.0000 C   0  0
   18.1598    5.5964    0.0000 C   0  0
   17.4287    6.0153    0.0000 C   0  0
   16.6976    5.5964    0.0000 C   0  0
   15.9665    6.0153    0.0000 C   0  0
   15.2354    5.5964    0.0000 C   0  0
   14.5043    6.0153    0.0000 C   0  0
   13.7732    5.5964    0.0000 C   0  0
   13.0421    6.0153    0.0000 C   0  0
   12.3110    5.5964    0.0000 C   0  0
   11.5799    6.0153    0.0000 C   0  0
   10.8488    5.5964    0.0000 C   0  0
   10.1177    6.0153    0.0000 C   0  0
    9.3866    5.5964    0.0000 C   0  0
    8.6555    6.0153    0.0000 C   0  0
    7.9244    5.5964    0.0000 C   0  0
    7.1933    6.0153    0.0000 C   0  0
    6.4622    5.5964    0.0000 C   0  0
    5.7311    6.0153    0.0000 C   0  0
    5.0000    5.5964    0.0000 C   0  0
   19.6220    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060140

> <Synonyms>
LMFA01060140

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060140

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21832

> <Molecular_Formula>
C22H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.313395

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3530    5.4190    0.0000 C   0  0
   21.0784    5.0000    0.0000 O   0  0
   20.3530    6.0898    0.0000 O   0  0
   19.6222    5.0000    0.0000 C   0  0
   18.8911    5.4190    0.0000 C   0  0
   18.1600    5.0000    0.0000 C   0  0
   17.4289    5.4190    0.0000 C   0  0
   16.6978    5.0000    0.0000 C   0  0
   15.9666    5.4190    0.0000 C   0  0
   15.2355    5.0000    0.0000 C   0  0
   14.5044    5.4190    0.0000 C   0  0
   13.7733    5.0000    0.0000 C   0  0
   13.0422    5.4190    0.0000 C   0  0
   12.3111    5.0000    0.0000 C   0  0
   11.5800    5.4190    0.0000 C   0  0
   10.8489    5.0000    0.0000 C   0  0
   10.1178    5.4190    0.0000 C   0  0
    9.3867    5.0000    0.0000 C   0  0
    8.6555    5.4190    0.0000 C   0  0
    7.9244    5.0000    0.0000 C   0  0
    7.1933    5.4190    0.0000 C   0  0
    6.4622    5.0000    0.0000 C   0  0
    5.7311    5.4190    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7311    6.0151    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060141

> <Synonyms>
LMFA01060141

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060141

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21833

> <Molecular_Formula>
C22H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.313395

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3530    5.4190    0.0000 C   0  0
   21.0784    5.0000    0.0000 O   0  0
   20.3530    6.0898    0.0000 O   0  0
   19.6222    5.0000    0.0000 C   0  0
   18.8911    5.4190    0.0000 C   0  0
   18.1600    5.0000    0.0000 C   0  0
   17.4289    5.4190    0.0000 C   0  0
   16.6978    5.0000    0.0000 C   0  0
   15.9666    5.4190    0.0000 C   0  0
   15.2355    5.0000    0.0000 C   0  0
   14.5044    5.4190    0.0000 C   0  0
   13.7733    5.0000    0.0000 C   0  0
   13.0422    5.4190    0.0000 C   0  0
   12.3111    5.0000    0.0000 C   0  0
   11.5800    5.4190    0.0000 C   0  0
   10.8489    5.0000    0.0000 C   0  0
   10.1178    5.4190    0.0000 C   0  0
    9.3867    5.0000    0.0000 C   0  0
    8.6555    5.4190    0.0000 C   0  0
    7.9244    5.0000    0.0000 C   0  0
    7.1933    5.4190    0.0000 C   0  0
    6.4622    5.0000    0.0000 C   0  0
    5.7311    5.4190    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   18.8911    6.0151    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060142

> <Synonyms>
LMFA01060142

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060142

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21834

> <Molecular_Formula>
C22H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.313395

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3528    6.0153    0.0000 C   0  0
   21.0783    5.5964    0.0000 O   0  0
   20.3528    6.6861    0.0000 O   0  0
   19.6220    5.5964    0.0000 C   0  0
   18.8909    6.0153    0.0000 C   0  0
   18.1598    5.5964    0.0000 C   0  0
   17.4287    6.0153    0.0000 C   0  0
   16.6976    5.5964    0.0000 C   0  0
   15.9665    6.0153    0.0000 C   0  0
   15.2354    5.5964    0.0000 C   0  0
   14.5043    6.0153    0.0000 C   0  0
   13.7732    5.5964    0.0000 C   0  0
   13.0421    6.0153    0.0000 C   0  0
   12.3110    5.5964    0.0000 C   0  0
   11.5799    6.0153    0.0000 C   0  0
   10.8488    5.5964    0.0000 C   0  0
   10.1177    6.0153    0.0000 C   0  0
    9.3866    5.5964    0.0000 C   0  0
    8.6555    6.0153    0.0000 C   0  0
    7.9244    5.5964    0.0000 C   0  0
    7.1933    6.0153    0.0000 C   0  0
    6.4622    5.5964    0.0000 C   0  0
    5.7311    6.0153    0.0000 C   0  0
    5.0000    5.5964    0.0000 C   0  0
   18.1598    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060143

> <Synonyms>
LMFA01060143

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060143

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)CCC(=O)O

> <MMDid>
21835

> <Molecular_Formula>
C22H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.313395

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.0702    6.0145    0.0000 C   0  0
   21.7950    5.5958    0.0000 O   0  0
   21.0702    6.6847    0.0000 O   0  0
   20.3400    5.5958    0.0000 C   0  0
   19.6096    6.0145    0.0000 C   0  0
   18.8791    5.5958    0.0000 C   0  0
   18.1486    6.0145    0.0000 C   0  0
   17.4181    5.5958    0.0000 C   0  0
   16.6876    6.0145    0.0000 C   0  0
   15.9572    5.5958    0.0000 C   0  0
   15.2267    6.0145    0.0000 C   0  0
   14.4962    5.5958    0.0000 C   0  0
   13.7657    6.0145    0.0000 C   0  0
   13.0353    5.5958    0.0000 C   0  0
   12.3048    6.0145    0.0000 C   0  0
   11.5743    5.5958    0.0000 C   0  0
   10.8438    6.0145    0.0000 C   0  0
   10.1133    5.5958    0.0000 C   0  0
    9.3829    6.0145    0.0000 C   0  0
    8.6524    5.5958    0.0000 C   0  0
    7.9219    6.0145    0.0000 C   0  0
    7.1914    5.5958    0.0000 C   0  0
    6.4610    6.0145    0.0000 C   0  0
    5.7305    5.5958    0.0000 C   0  0
    5.0000    6.0145    0.0000 C   0  0
   20.3400    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060144

> <Synonyms>
LMFA01060144

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060144

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)C(=O)O

> <MMDid>
21836

> <Molecular_Formula>
C23H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.329045

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.0702    6.0145    0.0000 C   0  0
   21.7950    5.5958    0.0000 O   0  0
   21.0702    6.6847    0.0000 O   0  0
   20.3400    5.5958    0.0000 C   0  0
   19.6096    6.0145    0.0000 C   0  0
   18.8791    5.5958    0.0000 C   0  0
   18.1486    6.0145    0.0000 C   0  0
   17.4181    5.5958    0.0000 C   0  0
   16.6876    6.0145    0.0000 C   0  0
   15.9572    5.5958    0.0000 C   0  0
   15.2267    6.0145    0.0000 C   0  0
   14.4962    5.5958    0.0000 C   0  0
   13.7657    6.0145    0.0000 C   0  0
   13.0353    5.5958    0.0000 C   0  0
   12.3048    6.0145    0.0000 C   0  0
   11.5743    5.5958    0.0000 C   0  0
   10.8438    6.0145    0.0000 C   0  0
   10.1133    5.5958    0.0000 C   0  0
    9.3829    6.0145    0.0000 C   0  0
    8.6524    5.5958    0.0000 C   0  0
    7.9219    6.0145    0.0000 C   0  0
    7.1914    5.5958    0.0000 C   0  0
    6.4610    6.0145    0.0000 C   0  0
    5.7305    5.5958    0.0000 C   0  0
    5.0000    6.0145    0.0000 C   0  0
    5.7305    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060145

> <Synonyms>
LMFA01060145

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060145

> <Canonical_Smiles>
CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21837

> <Molecular_Formula>
C23H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.329045

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.0704    5.4186    0.0000 C   0  0
   21.7952    5.0000    0.0000 O   0  0
   21.0704    6.0888    0.0000 O   0  0
   20.3402    5.0000    0.0000 C   0  0
   19.6097    5.4186    0.0000 C   0  0
   18.8792    5.0000    0.0000 C   0  0
   18.1487    5.4186    0.0000 C   0  0
   17.4182    5.0000    0.0000 C   0  0
   16.6878    5.4186    0.0000 C   0  0
   15.9573    5.0000    0.0000 C   0  0
   15.2268    5.4186    0.0000 C   0  0
   14.4963    5.0000    0.0000 C   0  0
   13.7658    5.4186    0.0000 C   0  0
   13.0353    5.0000    0.0000 C   0  0
   12.3048    5.4186    0.0000 C   0  0
   11.5744    5.0000    0.0000 C   0  0
   10.8439    5.4186    0.0000 C   0  0
   10.1134    5.0000    0.0000 C   0  0
    9.3829    5.4186    0.0000 C   0  0
    8.6524    5.0000    0.0000 C   0  0
    7.9219    5.4186    0.0000 C   0  0
    7.1915    5.0000    0.0000 C   0  0
    6.4610    5.4186    0.0000 C   0  0
    5.7305    5.0000    0.0000 C   0  0
    5.0000    5.4186    0.0000 C   0  0
   19.6097    6.0143    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060146

> <Synonyms>
LMFA01060146

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060146

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21838

> <Molecular_Formula>
C23H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.329045

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.7876    5.4183    0.0000 C   0  0
   22.5118    5.0000    0.0000 O   0  0
   21.7876    6.0880    0.0000 O   0  0
   21.0580    5.0000    0.0000 C   0  0
   20.3281    5.4183    0.0000 C   0  0
   19.5982    5.0000    0.0000 C   0  0
   18.8683    5.4183    0.0000 C   0  0
   18.1384    5.0000    0.0000 C   0  0
   17.4084    5.4183    0.0000 C   0  0
   16.6785    5.0000    0.0000 C   0  0
   15.9486    5.4183    0.0000 C   0  0
   15.2187    5.0000    0.0000 C   0  0
   14.4888    5.4183    0.0000 C   0  0
   13.7589    5.0000    0.0000 C   0  0
   13.0290    5.4183    0.0000 C   0  0
   12.2991    5.0000    0.0000 C   0  0
   11.5692    5.4183    0.0000 C   0  0
   10.8393    5.0000    0.0000 C   0  0
   10.1094    5.4183    0.0000 C   0  0
    9.3795    5.0000    0.0000 C   0  0
    8.6495    5.4183    0.0000 C   0  0
    7.9196    5.0000    0.0000 C   0  0
    7.1897    5.4183    0.0000 C   0  0
    6.4598    5.0000    0.0000 C   0  0
    5.7299    5.4183    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   20.3281    6.0135    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  5 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060147

> <Synonyms>
LMFA01060147

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060147

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O

> <MMDid>
21839

> <Molecular_Formula>
C24H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.344695

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.8752    5.4205    0.0000 C   0  0
   22.6032    5.0000    0.0000 O   0  0
   21.8752    6.0936    0.0000 O   0  0
   21.1418    5.0000    0.0000 C   0  0
   20.4081    5.4205    0.0000 C   0  0
   19.6744    5.0000    0.0000 C   0  0
   18.9406    5.4205    0.0000 C   0  0
   18.2069    5.0000    0.0000 C   0  0
   17.4732    5.4205    0.0000 C   0  0
   16.7395    5.0000    0.0000 C   0  0
   16.0058    5.4205    0.0000 C   0  0
   15.2720    5.0000    0.0000 C   0  0
   14.5383    5.4205    0.0000 C   0  0
   13.8046    5.0000    0.0000 C   0  0
   13.0709    5.4205    0.0000 C   0  0
   12.3372    5.0000    0.0000 C   0  0
   11.6035    5.4205    0.0000 C   0  0
   10.8697    5.0000    0.0000 C   0  0
   10.1360    5.4205    0.0000 C   0  0
    9.4023    5.0000    0.0000 C   0  0
    8.6686    5.0000    0.0000 C   0  0
    7.9349    5.4205    0.0000 C   0  0
    7.2012    5.0000    0.0000 C   0  0
    6.4674    5.4205    0.0000 C   0  0
    5.7337    5.0000    0.0000 C   0  0
    5.0000    5.4205    0.0000 C   0  0
   11.6035    6.0187    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060148

> <Synonyms>
LMFA01060148

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060148

> <Canonical_Smiles>
CCCCC\C=C/CCC(=O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21840

> <Molecular_Formula>
C24H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.329045

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.3099    5.4197    0.0000 C   0  0
   24.0366    5.0000    0.0000 O   0  0
   23.3099    6.0917    0.0000 O   0  0
   22.5778    5.0000    0.0000 C   0  0
   21.8454    5.4197    0.0000 C   0  0
   21.1130    5.0000    0.0000 C   0  0
   20.3806    5.4197    0.0000 C   0  0
   19.6482    5.0000    0.0000 C   0  0
   18.9158    5.4197    0.0000 C   0  0
   18.1833    5.0000    0.0000 C   0  0
   17.4509    5.4197    0.0000 C   0  0
   16.7185    5.0000    0.0000 C   0  0
   15.9861    5.4197    0.0000 C   0  0
   15.2537    5.0000    0.0000 C   0  0
   14.5213    5.4197    0.0000 C   0  0
   13.7889    5.0000    0.0000 C   0  0
   13.0565    5.4197    0.0000 C   0  0
   12.3241    5.0000    0.0000 C   0  0
   11.5917    5.4197    0.0000 C   0  0
   10.8593    5.0000    0.0000 C   0  0
   10.1269    5.4197    0.0000 C   0  0
    9.3944    5.0000    0.0000 C   0  0
    8.6620    5.0000    0.0000 C   0  0
    7.9296    5.4197    0.0000 C   0  0
    7.1972    5.0000    0.0000 C   0  0
    6.4648    5.4197    0.0000 C   0  0
    5.7324    5.0000    0.0000 C   0  0
    5.0000    5.4197    0.0000 C   0  0
   11.5917    6.0169    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060149

> <Synonyms>
LMFA01060149

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060149

> <Canonical_Smiles>
CCCCC\C=C/CCC(=O)CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21841

> <Molecular_Formula>
C26H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.360345

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   24.2911    5.4094    0.0000 C   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.2911    6.0650    0.0000 O   0  0
   23.5769    5.0000    0.0000 C   0  0
   22.8624    5.4094    0.0000 C   0  0
   22.1479    5.0000    0.0000 C   0  0
   21.4334    5.4094    0.0000 C   0  0
   20.7189    5.0000    0.0000 C   0  0
   20.0044    5.4094    0.0000 C   0  0
   19.2899    5.0000    0.0000 C   0  0
   18.5754    5.4094    0.0000 C   0  0
   17.8609    5.0000    0.0000 C   0  0
   17.1464    5.4094    0.0000 C   0  0
   16.4319    5.0000    0.0000 C   0  0
   15.7174    5.4094    0.0000 C   0  0
   15.0029    5.0000    0.0000 C   0  0
   14.2884    5.4094    0.0000 C   0  0
   13.5739    5.0000    0.0000 C   0  0
   12.8594    5.4094    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   11.4305    5.4094    0.0000 C   0  0
   10.7160    5.0000    0.0000 C   0  0
   10.0015    5.4094    0.0000 C   0  0
    9.2870    5.0000    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    7.8580    5.4094    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    6.4290    5.4094    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4094    0.0000 C   0  0
   11.4305    5.9921    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 21 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060150

> <Synonyms>
LMFA01060150

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060150

> <Canonical_Smiles>
CCCCC\C=C/CCC(=O)CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21842

> <Molecular_Formula>
C28H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.391645

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.4006    6.0715    0.0000 C   0  0
   11.1661    5.6294    0.0000 O   0  0
   10.4006    6.7794    0.0000 O   0  0
    9.6293    5.6294    0.0000 C   0  0
    8.8578    6.0715    0.0000 C   0  0
    8.0862    5.6294    0.0000 C   0  0
    7.3147    6.0715    0.0000 C   0  0
    6.5431    5.6294    0.0000 C   0  0
    5.7716    6.0715    0.0000 C   0  0
    5.0000    5.6294    0.0000 C   0  0
    8.0862    5.0000    0.0000 O   0  0
    5.7716    6.7006    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  2  0
  9 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060155

> <Synonyms>
LMFA01060155

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060155

> <Canonical_Smiles>
CC(C)CCC(=O)CCC(=O)O

> <MMDid>
21843

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.4006    6.0715    0.0000 C   0  0
   11.1661    5.6294    0.0000 O   0  0
   10.4006    6.7794    0.0000 O   0  0
    9.6293    5.6294    0.0000 C   0  0
    8.8578    6.0715    0.0000 C   0  0
    8.0862    5.6294    0.0000 C   0  0
    7.3147    6.0715    0.0000 C   0  0
    6.5431    5.6294    0.0000 C   0  0
    5.7716    6.0715    0.0000 C   0  0
    5.0000    5.6294    0.0000 C   0  0
    8.0862    5.0000    0.0000 O   0  0
    5.7716    6.7006    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  2  0
  9 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060156

> <Synonyms>
LMFA01060156

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060156

> <Canonical_Smiles>
CC(=O)CCC(=O)CCC(=O)O

> <MMDid>
21844

> <Molecular_Formula>
C8H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.07356

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   10.4006    6.0715    0.0000 C   0  0
   11.1661    5.6294    0.0000 O   0  0
   10.4006    6.7794    0.0000 O   0  0
    9.6293    5.6294    0.0000 C   0  0
    8.8578    6.0715    0.0000 C   0  0
    8.0862    5.6294    0.0000 C   0  0
    7.3147    6.0715    0.0000 C   0  0
    6.5431    5.6294    0.0000 C   0  0
    5.7716    6.0715    0.0000 C   0  0
    5.0000    5.6294    0.0000 C   0  0
    6.5431    5.0000    0.0000 O   0  0
    5.7716    6.7006    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060157

> <Synonyms>
LMFA01060157

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060157

> <Canonical_Smiles>
CC(C)C(=O)CCCCC(=O)O

> <MMDid>
21845

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0003    5.4298    0.0000 C   0  0
   11.7445    5.0000    0.0000 O   0  0
   11.0003    6.1180    0.0000 O   0  0
   10.2505    5.0000    0.0000 C   0  0
    9.5004    5.4298    0.0000 C   0  0
    8.7504    5.0000    0.0000 C   0  0
    8.0003    5.4298    0.0000 C   0  0
    7.2502    5.0000    0.0000 C   0  0
    6.5001    5.4298    0.0000 C   0  0
    5.7501    5.0000    0.0000 C   0  0
    5.0000    5.4298    0.0000 C   0  0
    9.5004    6.0415    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060158

> <Synonyms>
LMFA01060158

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060158

> <Canonical_Smiles>
CCCCCCC(=O)CC(=O)O

> <MMDid>
21846

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0001    6.0416    0.0000 C   0  0
   11.7443    5.6118    0.0000 O   0  0
   11.0001    6.7298    0.0000 O   0  0
   10.2504    5.6118    0.0000 C   0  0
    9.5003    6.0416    0.0000 C   0  0
    8.7503    5.6118    0.0000 C   0  0
    8.0002    6.0416    0.0000 C   0  0
    7.2502    5.6118    0.0000 C   0  0
    6.5001    6.0416    0.0000 C   0  0
    5.7501    5.6118    0.0000 C   0  0
    5.0000    6.0416    0.0000 C   0  0
    5.7501    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060159

> <Synonyms>
LMFA01060159

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060159

> <Canonical_Smiles>
CC(=O)CCCCCCC(=O)O

> <MMDid>
21847

> <Molecular_Formula>
C9H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.109945

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    6.0197    0.0000 C   0  0
   18.2110    5.5989    0.0000 O   0  0
   17.4824    6.6934    0.0000 O   0  0
   16.7484    5.5989    0.0000 C   0  0
   16.0142    6.0196    0.0000 C   0  0
   15.2799    5.5989    0.0000 C   0  0
   14.5456    6.0196    0.0000 C   0  0
   13.8113    5.5989    0.0000 C   0  0
   13.0771    6.0196    0.0000 C   0  0
   12.3428    5.5989    0.0000 C   0  0
   11.6085    6.0196    0.0000 C   0  0
   10.8742    6.4403    0.0000 C   0  0
   10.1399    6.8610    0.0000 C   0  0
    9.4057    7.2817    0.0000 C   0  0
    8.6714    7.7023    0.0000 C   0  0
    7.9371    7.2817    0.0000 C   0  0
    7.2028    7.7023    0.0000 C   0  0
    6.4686    7.2817    0.0000 C   0  0
    5.7343    7.7023    0.0000 C   0  0
    5.0000    7.2817    0.0000 C   0  0
   12.3428    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060163

> <Synonyms>
LMFA01060163

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060163

> <Canonical_Smiles>
CCCCCCC#CC#CC(=O)CCCCCCC(=O)O

> <MMDid>
21848

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    5.4208    0.0000 C   0  0
   18.2110    5.0000    0.0000 O   0  0
   17.4824    6.0945    0.0000 O   0  0
   16.7484    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2799    5.0000    0.0000 C   0  0
   14.5456    5.4207    0.0000 C   0  0
   13.8113    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8742    5.8414    0.0000 C   0  0
   10.1399    6.2620    0.0000 C   0  0
    9.4057    5.8414    0.0000 C   0  0
    8.6714    6.2620    0.0000 C   0  0
    7.9371    5.8414    0.0000 C   0  0
    7.2028    6.2620    0.0000 C   0  0
    6.4686    5.8414    0.0000 C   0  0
    5.7343    6.2620    0.0000 C   0  0
    5.0000    5.8414    0.0000 C   0  0
    9.4057    5.2424    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060164

> <Synonyms>
LMFA01060164

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060164

> <Canonical_Smiles>
CCCCCCC(=O)CC#CCCCCCCCC(=O)O

> <MMDid>
21849

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2756    5.4319    0.0000 C   0  0
   11.0234    5.0000    0.0000 O   0  0
   10.2756    6.1234    0.0000 O   0  0
    9.5222    5.0000    0.0000 C   0  0
    8.7685    5.4318    0.0000 C   0  0
    8.0148    5.0000    0.0000 C   0  0
    7.2611    5.4318    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4318    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    7.2611    6.0465    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060165

> <Synonyms>
LMFA01060165

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060165

> <Canonical_Smiles>
OC(=O)CCCC(=O)CC=C

> <MMDid>
21850

> <Molecular_Formula>
C8H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.078645

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.0844    5.4419    0.0000 C   0  0
    8.8496    5.0000    0.0000 O   0  0
    8.0844    6.1495    0.0000 O   0  0
    7.3135    5.0000    0.0000 C   0  0
    6.5424    5.4418    0.0000 C   0  0
    5.7712    5.0000    0.0000 C   0  0
    5.0000    5.4418    0.0000 C   0  0
    6.5424    6.0708    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060166

> <Synonyms>
LMFA01060166

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060166

> <Canonical_Smiles>
OC(=O)CC(=O)C=C

> <MMDid>
21851

> <Molecular_Formula>
C5H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.031695

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    8.5725    5.8250    0.0000 O   0  0
    7.8580    6.2374    0.0000 C   0  0
    7.1435    5.8250    0.0000 C   0  0  2  0  0  0
    6.4290    6.2374    0.0000 C   0  0
    5.7145    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    7.8580    7.0625    0.0000 O   0  0
    7.1435    5.0000    0.0000 N   0  0
    5.7145    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  3  8  1  1
  5  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060171

> <Synonyms>
LMFA01060171

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060171

> <Canonical_Smiles>
CC(=O)C[C@H](N)C(=O)O

> <MMDid>
21852

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   12.1448    5.8250    0.0000 O   0  0
   11.4303    6.2375    0.0000 C   0  0
   10.7158    5.8250    0.0000 C   0  0  1  0  0  0
   10.0013    6.2375    0.0000 C   0  0
    9.2869    5.8250    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
   11.4303    7.0624    0.0000 O   0  0
    7.8579    5.8250    0.0000 C   0  0
    7.1435    6.2375    0.0000 C   0  0
    6.4290    5.8250    0.0000 C   0  0
    5.7145    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   10.7158    5.0000    0.0000 N   0  0
    6.4290    5.0000    0.0000 O   0  0
    5.0000    6.6500    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
  3 13  1  6
 10 14  2  0
 12 15  1  0
 11 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01060176

> <Synonyms>
LMFA01060176

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01060176

> <Canonical_Smiles>
N[C@H](CCCCCC(=O)C1CO1)C(=O)O

> <MMDid>
21853

> <Molecular_Formula>
C10H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.115759

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   10.7155    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.8250    0.0000 C   0  0
   12.8590    5.8250    0.0000 C   0  0
   13.5735    5.4125    0.0000 C   0  0
   14.2880    5.8250    0.0000 C   0  0
   15.0025    5.4125    0.0000 C   0  0
   15.7170    5.8250    0.0000 C   0  0
   16.4315    5.4125    0.0000 C   0  0
   17.1460    5.8250    0.0000 C   0  0
   17.8605    5.4125    0.0000 O   0  0
   17.1460    6.6500    0.0000 O   0  0
   10.0010    5.8250    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 21 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070002

> <Synonyms>
LMFA01070002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070002

> <Canonical_Smiles>
CCCCCC1OC1C\C=C\CCCCCCCC(=O)O

> <MMDid>
21854

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4124    0.0000 C   0  0
   12.1446    5.4124    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5736    5.4124    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0026    5.4124    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    5.4124    0.0000 C   0  0
   17.1461    5.8249    0.0000 C   0  0
   17.8606    5.4124    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2867    5.4124    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8578    5.4124    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    5.4124    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
   10.0011    6.6498    0.0000 O   0  0
   11.4301    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 13 21  1  0
  3 22  1  0
 22  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070003

> <Synonyms>
LMFA01070003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070003

> <Canonical_Smiles>
CCCCC\C=C\C(O)C1OC1CCCCCCCC(=O)O

> <MMDid>
21855

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4124    0.0000 C   0  0
   12.1446    5.4124    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5736    5.4124    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0026    5.4124    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    5.4124    0.0000 C   0  0
   17.1461    5.8249    0.0000 C   0  0
   17.8606    5.4124    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2867    5.4124    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8578    5.4124    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    5.4124    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
   11.4301    5.0000    0.0000 O   0  0
    8.5722    6.6498    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21  1  1  0
 15 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070005

> <Synonyms>
LMFA01070005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070005

> <Canonical_Smiles>
CCCCCC(=O)\C=C\C1OC1CCCCCCCC(=O)O

> <MMDid>
21856

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   10.7155    5.4124    0.0000 C   0  0
   12.1446    5.4124    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.8590    5.8249    0.0000 C   0  0
   13.5735    5.4124    0.0000 C   0  0
   14.2880    5.8249    0.0000 C   0  0
   15.0026    5.4124    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    5.4124    0.0000 C   0  0
   17.1460    5.8249    0.0000 C   0  0
   17.8605    5.4124    0.0000 O   0  0
   17.1460    6.6499    0.0000 O   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2866    5.4124    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8577    5.4124    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    5.4124    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
   11.4301    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070011

> <Synonyms>
LMFA01070011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070011

> <Canonical_Smiles>
CCCCC\C=C\CC1OC1CCCCCCCC(=O)O

> <MMDid>
21857

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4124    0.0000 C   0  0
   12.1446    5.4124    0.0000 C   0  0
   11.4301    5.8249    0.0000 C   0  0
   12.8591    5.8249    0.0000 C   0  0
   13.5736    5.4124    0.0000 C   0  0
   14.2881    5.8249    0.0000 C   0  0
   15.0026    5.4124    0.0000 C   0  0
   15.7171    5.8249    0.0000 C   0  0
   16.4316    5.4124    0.0000 C   0  0
   17.1461    5.8249    0.0000 C   0  0
   17.8606    5.4124    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8249    0.0000 C   0  0
    9.2867    5.4124    0.0000 C   0  0
    8.5722    5.8249    0.0000 C   0  0
    7.8578    5.4124    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    5.4124    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
   11.4301    5.0000    0.0000 O   0  0
   18.5750    5.8249    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21  1  1  0
 11 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070012

> <Synonyms>
LMFA01070012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070012

> <Canonical_Smiles>
CC\C=C\C\C=C\CC1OC1CCCCCCCC(=O)OC

> <MMDid>
21858

> <Molecular_Formula>
C19H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.235145

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2880    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.8250    0.0000 C   0  0
   16.4315    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8606    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   18.5749    5.8249    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 11 21  1  0
 14 22  1  0
 22 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070013

> <Synonyms>
LMFA01070013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070013

> <Canonical_Smiles>
CC\C=C\CC1OC1C\C=C\CCCCCCCC(=O)OC

> <MMDid>
21859

> <Molecular_Formula>
C19H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.235145

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4300    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2880    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.8250    0.0000 C   0  0
   16.4315    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8606    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   18.5749    5.8249    0.0000 C   0  0
    7.1433    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 11 21  1  0
 17 22  1  0
 22 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070014

> <Synonyms>
LMFA01070014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070014

> <Canonical_Smiles>
CCC1OC1C\C=C\C\C=C\CCCCCCCC(=O)OC

> <MMDid>
21860

> <Molecular_Formula>
C19H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.235145

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.9711    5.0000    0.0000 O   0  0
   17.2566    5.4125    0.0000 C   0  0
   16.5422    5.0000    0.0000 C   0  0
   15.8277    5.4125    0.0000 C   0  0
   15.1132    5.0000    0.0000 C   0  0
   14.3987    5.4125    0.0000 C   0  0
   17.2566    6.2374    0.0000 O   0  0
   13.6843    5.0000    0.0000 C   0  0
   12.9698    5.4125    0.0000 C   0  0
   12.2553    5.0000    0.0000 C   0  0
   11.5409    5.4125    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0  2  0  0  0
    7.8579    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    8.5724    5.8250    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  1
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070015

> <Synonyms>
LMFA01070015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070015

> <Canonical_Smiles>
CCCCC[C@@H]1O/C/1=C\C=C/CCCCCCCC(=O)O

> <MMDid>
21861

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   18.0815    5.0000    0.0000 O   0  0
   17.3671    5.4125    0.0000 C   0  0
   16.6526    5.0000    0.0000 C   0  0
   15.9381    5.4125    0.0000 C   0  0
   15.2237    5.0000    0.0000 C   0  0
   14.5092    5.4125    0.0000 C   0  0
   17.3671    6.2374    0.0000 O   0  0
   13.7947    5.0000    0.0000 C   0  0
   13.0802    5.4125    0.0000 C   0  0
   12.3658    5.0000    0.0000 C   0  0
   11.6513    5.4125    0.0000 C   0  0
   10.8263    5.4125    0.0000 C   0  0
   10.1118    5.0000    0.0000 C   0  0
    9.3973    5.4125    0.0000 C   0  0
    8.6828    5.0000    0.0000 C   0  0  2  0  0  0
    7.9683    5.4125    0.0000 C   0  0
    7.2538    5.0000    0.0000 C   0  0
    8.6828    5.8250    0.0000 O   0  0
    6.4288    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  2  0
  8  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  1
 14 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01070016

> <Synonyms>
LMFA01070016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01070016

> <Canonical_Smiles>
CC\C=C/C[C@@H]1O/C/1=C\C=C/CCCCCCCC(=O)O

> <MMDid>
21862

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.7156    6.2373    0.0000 C   0  0
   12.1446    6.2373    0.0000 C   0  0
   11.4301    6.6499    0.0000 C   0  0
   12.8591    6.6499    0.0000 C   0  0
   13.5736    6.2373    0.0000 C   0  0
   14.2881    6.6499    0.0000 C   0  0
   15.0026    6.2373    0.0000 C   0  0
   15.7171    6.6499    0.0000 C   0  0
   16.4316    6.2373    0.0000 C   0  0
   17.1462    6.6499    0.0000 C   0  0
   17.8606    6.2373    0.0000 O   0  0
   17.1462    7.4749    0.0000 O   0  0
   10.0011    6.6498    0.0000 C   0  0
    9.2867    6.2373    0.0000 C   0  0
    8.5723    6.6498    0.0000 C   0  0
    7.8578    6.2373    0.0000 C   0  0
    7.1433    6.6498    0.0000 C   0  0
    6.4289    6.2373    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2373    0.0000 C   0  0
   12.1446    5.4124    0.0000 O   0  0
   11.4302    5.0000    0.0000 C   0  0
    8.5723    7.4747    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  2 21  1  0
 21 22  1  0
 15 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01080002

> <Synonyms>
LMFA01080002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01080002

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C\C(CCCCCCC(=O)O)OC

> <MMDid>
21863

> <Molecular_Formula>
C19H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.24571

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0029    5.8249    0.0000 C   0  0
   15.7174    6.2374    0.0000 C   0  0
   16.4319    5.8249    0.0000 C   0  0
   17.1464    6.2374    0.0000 C   0  0
   17.8609    5.8249    0.0000 O   0  0
   17.1464    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
   10.0012    7.0624    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
   10.7157    7.4748    0.0000 C   0  0
    9.2867    7.4748    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 13 22  1  0
 15 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01080003

> <Synonyms>
LMFA01080003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01080003

> <Canonical_Smiles>
CCCCCC(OC)C(O)C(OC)\C=C\CCCCCCCC(=O)O

> <MMDid>
21864

> <Molecular_Formula>
C20H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.271925

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7156    6.2374    0.0000 C   0  0
   12.1446    6.2374    0.0000 C   0  0
   11.4301    6.6499    0.0000 C   0  0
   12.8592    6.6499    0.0000 C   0  0
   13.5736    6.2374    0.0000 C   0  0
   14.2881    6.6499    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    6.6499    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    6.6499    0.0000 C   0  0
   17.8607    6.2374    0.0000 O   0  0
   17.1462    7.4749    0.0000 O   0  0
   10.0011    6.6498    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    6.6498    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    6.6498    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    6.6498    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4301    7.4748    0.0000 O   0  0
   10.7156    5.4124    0.0000 O   0  0
   12.1446    7.8872    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    8.5723    7.4748    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
  1 22  1  0
 21 23  1  0
 22 24  1  0
 15 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01080004

> <Synonyms>
LMFA01080004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01080004

> <Canonical_Smiles>
CCCCCC(O)\C=C\C(OC)C(CCCCCCCC(=O)O)OC

> <MMDid>
21865

> <Molecular_Formula>
C20H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.271925

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7156    6.2374    0.0000 C   0  0
   12.1446    6.2374    0.0000 C   0  0
   11.4301    6.6500    0.0000 C   0  0
   12.8592    6.6500    0.0000 C   0  0
   13.5736    6.2374    0.0000 C   0  0
   14.2881    6.6500    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    6.6500    0.0000 C   0  0
   16.4317    6.2374    0.0000 C   0  0
   17.1462    6.6500    0.0000 C   0  0
   17.8607    6.2374    0.0000 O   0  0
   17.1462    7.4749    0.0000 O   0  0
   10.0011    6.6499    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
    8.5723    6.6499    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    6.6499    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    6.6499    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4301    7.4749    0.0000 O   0  0
   12.1445    7.8873    0.0000 C   0  0
    9.2867    5.4124    0.0000 O   0  0
    8.5723    5.0000    0.0000 C   0  0
    8.5723    7.4748    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  3 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 15 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01080005

> <Synonyms>
LMFA01080005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01080005

> <Canonical_Smiles>
CCCCCC(O)C(OC)\C=C\C(CCCCCCCC(=O)O)OC

> <MMDid>
21866

> <Molecular_Formula>
C20H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.271925

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7157    5.8249    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   11.4302    6.2374    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
   15.0028    5.8249    0.0000 C   0  0
   15.7173    6.2374    0.0000 C   0  0
   16.4318    5.8249    0.0000 C   0  0
   17.1464    6.2374    0.0000 C   0  0
   17.8609    5.8249    0.0000 O   0  0
   17.1464    7.0624    0.0000 O   0  0
   10.0012    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    9.2868    5.0000    0.0000 O   0  0
    8.5723    7.0624    0.0000 O   0  0
   10.0012    7.0624    0.0000 O   0  0
   10.7156    7.4748    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 14 21  1  0
 15 22  1  0
 13 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01080006

> <Synonyms>
LMFA01080006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01080006

> <Canonical_Smiles>
CCCCCC(O)C(O)C(OC)\C=C\CCCCCCCC(=O)O

> <MMDid>
21867

> <Molecular_Formula>
C19H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.256275

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   10.7156    5.4125    0.0000 C   0  0
   12.1445    5.4125    0.0000 C   0  0
   11.4301    5.8250    0.0000 C   0  0
   12.8591    5.8250    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2881    5.8250    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.8250    0.0000 C   0  0
   16.4316    5.4125    0.0000 C   0  0
   17.1461    5.8250    0.0000 C   0  0
   17.8606    5.4125    0.0000 O   0  0
   17.1461    6.6500    0.0000 O   0  0
   10.0011    5.8250    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.8250    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.8250    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
   10.0011    6.6499    0.0000 O   0  0
   10.7155    7.0623    0.0000 C   0  0
    8.5722    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 13 21  1  0
 21 22  1  0
 15 23  1  0
 23 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01080007

> <Synonyms>
LMFA01080007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01080007

> <Canonical_Smiles>
CCCCCC1OC1C(OC)\C=C\CCCCCCCC(=O)O

> <MMDid>
21868

> <Molecular_Formula>
C19H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.24571

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2852    5.4175    0.0000 C   0  0
   13.0081    5.0000    0.0000 O   0  0
   12.2852    6.0859    0.0000 O   0  0
   11.5570    5.0000    0.0000 C   0  0
   10.8284    5.4175    0.0000 C   0  0
   10.0999    5.0000    0.0000 C   0  0
    9.3713    5.4175    0.0000 C   0  0
    8.6428    5.0000    0.0000 C   0  0
    7.9142    5.4175    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4571    5.4175    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090002

> <Synonyms>
LMFA01090002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090002

> <Canonical_Smiles>
OC(=O)CCCCCCCCCBr

> <MMDid>
21869

> <Molecular_Formula>
C10H19BrO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.0568426

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7234    6.0375    0.0000 C   0  0
   12.4646    5.6094    0.0000 O   0  0
   11.7234    6.7229    0.0000 O   0  0
   10.9766    5.6094    0.0000 C   0  0
   10.2295    6.0375    0.0000 C   0  0
    9.4824    5.6094    0.0000 C   0  0
    8.7354    6.0375    0.0000 C   0  0
    7.9883    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
   10.9766    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090003

> <Synonyms>
LMFA01090003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090003

> <Canonical_Smiles>
CCCCCCCCC(Br)C(=O)O

> <MMDid>
21870

> <Molecular_Formula>
C10H19BrO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.0568426

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090004

> <Synonyms>
LMFA01090004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090004

> <Canonical_Smiles>
CC(Br)CCCCCCCC(=O)O

> <MMDid>
21871

> <Molecular_Formula>
C10H19BrO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.0568426

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0027    5.4172    0.0000 C   0  0
   13.7246    5.0003    0.0000 O   0  0
   13.0027    6.0848    0.0000 O   0  0
   12.2755    5.0003    0.0000 C   0  0
   11.5479    5.4172    0.0000 C   0  0
   10.8204    5.0003    0.0000 C   0  0
   10.0928    5.4172    0.0000 C   0  0
    9.3653    5.0003    0.0000 C   0  0
    8.6377    5.4172    0.0000 C   0  0
    7.9102    5.0003    0.0000 C   0  0
    7.1826    5.4172    0.0000 C   0  0
    6.4551    5.0003    0.0000 C   0  0
    5.7275    5.4172    0.0000 C   0  0
    5.0000    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090005

> <Synonyms>
LMFA01090005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090005

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCBr

> <MMDid>
21872

> <Molecular_Formula>
C11H21BrO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.0724926

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1667    5.4255    0.0000 C   0  0
   13.9034    5.0000    0.0000 O   0  0
   13.1667    6.1067    0.0000 O   0  0
   12.4245    5.0000    0.0000 C   0  0
   11.6821    5.4255    0.0000 C   0  0
   10.9396    5.0000    0.0000 C   0  0
   10.1972    5.4255    0.0000 C   0  0
    9.4547    5.0000    0.0000 C   0  0
    8.7123    5.4255    0.0000 C   0  0
    7.9698    5.0000    0.0000 C   0  0
    7.2274    5.4255    0.0000 C   0  0
    6.4849    5.0000    0.0000 C   0  0
    5.7425    5.4255    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7425    6.0309    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090006

> <Synonyms>
LMFA01090006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090006

> <Canonical_Smiles>
CC(Br)CCCCCCCCCC(=O)O

> <MMDid>
21873

> <Molecular_Formula>
C12H23BrO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.0881426

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7201    5.4164    0.0000 C   0  0
   14.4412    5.0000    0.0000 O   0  0
   13.7201    6.0832    0.0000 O   0  0
   12.9937    5.0000    0.0000 C   0  0
   12.2670    5.4164    0.0000 C   0  0
   11.5403    5.0000    0.0000 C   0  0
   10.8136    5.4164    0.0000 C   0  0
   10.0869    5.0000    0.0000 C   0  0
    9.3602    5.4164    0.0000 C   0  0
    8.6335    5.0000    0.0000 C   0  0
    7.9068    5.4164    0.0000 C   0  0
    7.1801    5.0000    0.0000 C   0  0
    6.4534    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4165    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA01090007
DB02405

> <Synonyms>
LMFA01090007
12-Bromododecanoic Acid

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA01090007

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCBr

> <MMDid>
21874

> <Molecular_Formula>
C12H23BrO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.0881426

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7201    5.4164    0.0000 C   0  0
   14.4412    5.0000    0.0000 O   0  0
   13.7201    6.0832    0.0000 O   0  0
   12.9937    5.0000    0.0000 C   0  0
   12.2670    5.4164    0.0000 C   0  0
   11.5403    5.0000    0.0000 C   0  0
   10.8136    5.4164    0.0000 C   0  0
   10.0869    5.0000    0.0000 C   0  0
    9.3602    5.4164    0.0000 C   0  0
    8.6335    5.0000    0.0000 C   0  0
    7.9068    5.4164    0.0000 C   0  0
    7.1801    5.0000    0.0000 C   0  0
    6.4534    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4165    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090008

> <Synonyms>
LMFA01090008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090008

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCl

> <MMDid>
21875

> <Molecular_Formula>
C12H23ClO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.13865771

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.1665    6.0311    0.0000 C   0  0
   13.9032    5.6056    0.0000 O   0  0
   13.1665    6.7123    0.0000 O   0  0
   12.4244    5.6056    0.0000 C   0  0
   11.6820    6.0311    0.0000 C   0  0
   10.9395    5.6056    0.0000 C   0  0
   10.1971    6.0311    0.0000 C   0  0
    9.4546    5.6056    0.0000 C   0  0
    8.7122    6.0311    0.0000 C   0  0
    7.9698    5.6056    0.0000 C   0  0
    7.2273    6.0311    0.0000 C   0  0
    6.4849    5.6056    0.0000 C   0  0
    5.7424    6.0311    0.0000 C   0  0
    5.0000    5.6056    0.0000 C   0  0
   12.4244    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090009

> <Synonyms>
LMFA01090009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090009

> <Canonical_Smiles>
CCCCCCCCCCC(Br)C(=O)O

> <MMDid>
21876

> <Molecular_Formula>
C12H23BrO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.0881426

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3063    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8637    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4152    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9667    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5182    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0697    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6212    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1727    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7242    5.0000    0.0000 C   0  0
    5.0000    5.4151    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090010

> <Synonyms>
LMFA01090010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090010

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCBr

> <MMDid>
21877

> <Molecular_Formula>
C16H31BrO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1507426

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0449    6.0226    0.0000 C   0  0
   16.7756    5.6006    0.0000 O   0  0
   16.0449    6.6982    0.0000 O   0  0
   15.3089    5.6006    0.0000 C   0  0
   14.5726    6.0226    0.0000 C   0  0
   13.8362    5.6006    0.0000 C   0  0
   13.0999    6.0226    0.0000 C   0  0
   12.3635    5.6006    0.0000 C   0  0
   11.6272    6.0226    0.0000 C   0  0
   10.8908    5.6006    0.0000 C   0  0
   10.1545    6.0226    0.0000 C   0  0
    9.4181    5.6006    0.0000 C   0  0
    8.6818    6.0226    0.0000 C   0  0
    7.9454    5.6006    0.0000 C   0  0
    7.2091    6.0226    0.0000 C   0  0
    6.4727    5.6006    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6006    0.0000 C   0  0
   15.3089    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090011

> <Synonyms>
LMFA01090011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090011

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(Br)C(=O)O

> <MMDid>
21878

> <Molecular_Formula>
C16H31BrO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1507426

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5877    5.4150    0.0000 C   0  0
   17.3063    5.0000    0.0000 O   0  0
   16.5877    6.0795    0.0000 O   0  0
   15.8637    5.0000    0.0000 C   0  0
   15.1395    5.4150    0.0000 C   0  0
   14.4152    5.0000    0.0000 C   0  0
   13.6910    5.4150    0.0000 C   0  0
   12.9667    5.0000    0.0000 C   0  0
   12.2425    5.4150    0.0000 C   0  0
   11.5182    5.0000    0.0000 C   0  0
   10.7940    5.4150    0.0000 C   0  0
   10.0697    5.0000    0.0000 C   0  0
    9.3455    5.4150    0.0000 C   0  0
    8.6212    5.0000    0.0000 C   0  0
    7.8970    5.4150    0.0000 C   0  0
    7.1727    5.0000    0.0000 C   0  0
    6.4485    5.4150    0.0000 C   0  0
    5.7242    5.0000    0.0000 C   0  0
    5.0000    5.4151    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090012

> <Synonyms>
LMFA01090012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090012

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C\CCCCCCBr

> <MMDid>
21879

> <Molecular_Formula>
C16H29BrO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.1350926

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090013

> <Synonyms>
LMFA01090013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090013

> <Canonical_Smiles>
CCCCCCC(Br)CCCCCCCCCCC(=O)O

> <MMDid>
21880

> <Molecular_Formula>
C18H35BrO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1820426

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0208    5.4145    0.0000 C   0  0
   18.7386    5.0000    0.0000 O   0  0
   18.0208    6.0783    0.0000 O   0  0
   17.2977    5.0000    0.0000 C   0  0
   16.5743    5.4145    0.0000 C   0  0
   15.8509    5.0000    0.0000 C   0  0
   15.1275    5.4145    0.0000 C   0  0
   14.4041    5.0000    0.0000 C   0  0
   13.6807    5.4145    0.0000 C   0  0
   12.9574    5.0000    0.0000 C   0  0
   12.2340    5.4145    0.0000 C   0  0
   11.5106    5.0000    0.0000 C   0  0
   10.7872    5.4145    0.0000 C   0  0
   10.0638    5.0000    0.0000 C   0  0
    9.3404    5.4145    0.0000 C   0  0
    8.6170    5.0000    0.0000 C   0  0
    7.8936    5.4145    0.0000 C   0  0
    7.1702    5.0000    0.0000 C   0  0
    6.4468    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4146    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090014

> <Synonyms>
LMFA01090014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090014

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCBr

> <MMDid>
21881

> <Molecular_Formula>
C18H35BrO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1820426

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   16.7479    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090015

> <Synonyms>
LMFA01090015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(Br)C(=O)O

> <MMDid>
21882

> <Molecular_Formula>
C18H35BrO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1820426

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.2216    6.0122    0.0000 C   0  0
   23.9448    5.5945    0.0000 O   0  0
   23.2216    6.6810    0.0000 O   0  0
   22.4930    5.5945    0.0000 C   0  0
   21.7642    6.0122    0.0000 C   0  0
   21.0353    5.5945    0.0000 C   0  0
   20.3064    6.0122    0.0000 C   0  0
   19.5775    5.5945    0.0000 C   0  0
   18.8486    6.0122    0.0000 C   0  0
   18.1198    5.5945    0.0000 C   0  0
   17.3909    6.0122    0.0000 C   0  0
   16.6620    5.5945    0.0000 C   0  0
   15.9331    6.0122    0.0000 C   0  0
   15.2043    5.5945    0.0000 C   0  0
   14.4754    6.0122    0.0000 C   0  0
   13.7465    5.5945    0.0000 C   0  0
   13.0176    6.0122    0.0000 C   0  0
   12.2888    5.5945    0.0000 C   0  0
   11.5599    6.0122    0.0000 C   0  0
   10.8310    5.5945    0.0000 C   0  0
   10.1021    6.0122    0.0000 C   0  0
    9.3733    5.5945    0.0000 C   0  0
    8.6444    6.0122    0.0000 C   0  0
    7.9155    5.5945    0.0000 C   0  0
    7.1866    6.0122    0.0000 C   0  0
    6.4578    5.5945    0.0000 C   0  0
    5.7289    6.0122    0.0000 C   0  0
    5.0000    5.5945    0.0000 C   0  0
   19.5775    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  8 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090016

> <Synonyms>
LMFA01090016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090016

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\CC\C(=C\CCCC(=O)O)\Br

> <MMDid>
21883

> <Molecular_Formula>
C26H47BrO2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.2759426

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   23.3097    6.0171    0.0000 C   0  0
   24.0364    5.5974    0.0000 O   0  0
   23.3097    6.6891    0.0000 O   0  0
   22.5776    5.5974    0.0000 C   0  0
   21.8452    6.0171    0.0000 C   0  0
   21.1128    5.5974    0.0000 C   0  0
   20.3804    6.0171    0.0000 C   0  0
   19.6480    5.5974    0.0000 C   0  0
   18.9156    6.0171    0.0000 C   0  0
   18.1832    5.5974    0.0000 C   0  0
   17.4508    6.0171    0.0000 C   0  0
   16.7184    6.0171    0.0000 C   0  0
   15.9860    5.5974    0.0000 C   0  0
   15.2536    6.0171    0.0000 C   0  0
   14.5212    5.5974    0.0000 C   0  0
   13.7888    6.0171    0.0000 C   0  0
   13.0564    5.5974    0.0000 C   0  0
   12.3240    6.0171    0.0000 C   0  0
   11.5916    5.5974    0.0000 C   0  0
   10.8592    6.0171    0.0000 C   0  0
   10.1268    5.5974    0.0000 C   0  0
    9.3944    6.0171    0.0000 C   0  0
    8.6620    5.5974    0.0000 C   0  0
    7.9296    6.0171    0.0000 C   0  0
    7.1972    5.5974    0.0000 C   0  0
    6.4648    6.0171    0.0000 C   0  0
    5.7324    5.5974    0.0000 C   0  0
    5.0000    6.0171    0.0000 C   0  0
   19.6480    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  8 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090017

> <Synonyms>
LMFA01090017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C(=C\CCCC(=O)O)\Br

> <MMDid>
21884

> <Molecular_Formula>
C26H47BrO2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.2759426

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1299    5.4203    0.0000 C   0  0
   10.8571    5.0003    0.0000 O   0  0
   10.1299    6.0927    0.0000 O   0  0
    9.3974    5.0003    0.0000 C   0  0
    8.6645    5.4203    0.0000 C   0  0
    7.9316    5.0003    0.0000 C   0  0
    7.1987    5.4203    0.0000 C   0  0
    6.4658    5.0003    0.0000 C   0  0
    5.7329    5.4203    0.0000 C   0  0
    5.0000    5.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090024

> <Synonyms>
LMFA01090024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090024

> <Canonical_Smiles>
OC(=O)\C=C\CCCCCl

> <MMDid>
21885

> <Molecular_Formula>
C7H11ClO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.04475771

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0001    6.0416    0.0000 C   0  0
   11.7443    5.6118    0.0000 O   0  0
   11.0001    6.7298    0.0000 O   0  0
   10.2504    5.6118    0.0000 C   0  0
    9.5003    6.0416    0.0000 C   0  0
    8.7503    5.6118    0.0000 C   0  0
    8.0002    6.0416    0.0000 C   0  0
    7.2502    5.6118    0.0000 C   0  0
    6.5001    6.0416    0.0000 C   0  0
    5.7501    5.6118    0.0000 C   0  0
    5.0000    6.0416    0.0000 C   0  0
   10.2504    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090025

> <Synonyms>
LMFA01090025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090025

> <Canonical_Smiles>
CCCCCCCC(Br)C(=O)O

> <MMDid>
21886

> <Molecular_Formula>
C9H17BrO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.0411926

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5672    5.4185    0.0000 C   0  0
   12.2913    5.0003    0.0000 O   0  0
   11.5672    6.0880    0.0000 O   0  0
   10.8378    5.0003    0.0000 C   0  0
   10.1081    5.4185    0.0000 C   0  0
    9.3783    5.0003    0.0000 C   0  0
    8.6486    5.4185    0.0000 C   0  0
    7.9189    5.0003    0.0000 C   0  0
    7.1892    5.4185    0.0000 C   0  0
    6.4594    5.0003    0.0000 C   0  0
    5.7297    5.4185    0.0000 C   0  0
    5.0000    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090026

> <Synonyms>
LMFA01090026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090026

> <Canonical_Smiles>
OC(=O)CCCCCCCCBr

> <MMDid>
21887

> <Molecular_Formula>
C9H17BrO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.0411926

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    6.5912    6.1051    0.0000 C   0  0
    7.3807    5.6491    0.0000 O   0  0
    6.5912    6.8352    0.0000 O   0  0
    5.7958    5.6491    0.0000 C   0  0
    5.0000    6.1051    0.0000 C   0  0
    5.7958    5.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090027

> <Synonyms>
LMFA01090027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090027

> <Canonical_Smiles>
CC(Cl)C(=O)O

> <MMDid>
21888

> <Molecular_Formula>
C3H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.99780771

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    7.3434    5.4477    0.0000 C   0  0
    8.1186    5.0000    0.0000 O   0  0
    7.3434    6.1645    0.0000 O   0  0
    6.5625    5.0000    0.0000 C   0  0
    5.7812    5.4476    0.0000 C   0  0  2  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7812    6.0847    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090028

> <Synonyms>
LMFA01090028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090028

> <Canonical_Smiles>
C[C@H](Br)CC(=O)O

> <MMDid>
21889

> <Molecular_Formula>
C4H7BrO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.9629426

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    7.3434    6.0849    0.0000 C   0  0
    8.1185    5.6372    0.0000 O   0  0
    7.3434    6.8017    0.0000 O   0  0
    6.5625    5.6372    0.0000 C   0  0
    5.7812    6.0848    0.0000 C   0  0
    5.0000    5.6372    0.0000 C   0  0
    6.5625    5.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090029

> <Synonyms>
LMFA01090029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090029

> <Canonical_Smiles>
C\C=C(/Br)\C(=O)O

> <MMDid>
21890

> <Molecular_Formula>
C4H5BrO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.9472926

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.1302    5.4200    0.0000 C   0  0
   10.8574    5.0000    0.0000 O   0  0
   10.1302    6.0925    0.0000 O   0  0
    9.3975    5.0000    0.0000 C   0  0
    8.6646    5.4199    0.0000 C   0  0
    7.9317    5.0000    0.0000 C   0  0
    7.1988    5.4199    0.0000 C   0  0
    6.4658    5.8398    0.0000 C   0  0
    5.7329    6.2597    0.0000 C   0  0
    5.0000    5.8395    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090030

> <Synonyms>
LMFA01090030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090030

> <Canonical_Smiles>
OC(=O)CCCC#CCBr

> <MMDid>
21891

> <Molecular_Formula>
C7H9BrO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.9785926

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    5.4146    0.0000 C   0  0
   18.7393    5.0000    0.0000 O   0  0
   18.0215    6.0783    0.0000 O   0  0
   17.2983    5.0000    0.0000 C   0  0
   16.5749    5.4145    0.0000 C   0  0
   15.8515    5.0000    0.0000 C   0  0
   15.1280    5.4145    0.0000 C   0  0
   14.4046    5.8289    0.0000 C   0  0
   13.6812    6.2434    0.0000 C   0  0
   12.9577    6.6579    0.0000 C   0  0
   12.2343    7.0723    0.0000 C   0  0
   11.5109    6.6579    0.0000 C   0  0
   10.7874    7.0723    0.0000 C   0  0
   10.0640    6.6579    0.0000 C   0  0
    9.3406    7.0723    0.0000 C   0  0
    8.6172    6.6579    0.0000 C   0  0
    7.8937    7.0723    0.0000 C   0  0
    7.1703    7.4868    0.0000 C   0  0
    6.4469    7.9013    0.0000 C   0  0
    5.7234    7.4868    0.0000 C   0  0
    5.0000    7.9015    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090031

> <Synonyms>
LMFA01090031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090031

> <Canonical_Smiles>
OC(=O)CCCC#CC#CCCCCCCC#C\C=C\Br

> <MMDid>
21892

> <Molecular_Formula>
C18H21BrO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.0724926

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    6.5912    6.1051    0.0000 C   0  0
    7.3808    5.6491    0.0000 O   0  0
    6.5912    6.8352    0.0000 O   0  0
    5.7958    5.6491    0.0000 C   0  0  2  0  0  0
    5.0000    6.1050    0.0000 C   0  0
    5.7958    5.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090032

> <Synonyms>
LMFA01090032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090032

> <Canonical_Smiles>
C[C@H](Cl)C(=O)O

> <MMDid>
21893

> <Molecular_Formula>
C3H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.99780771

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    6.5912    6.1051    0.0000 C   0  0
    7.3808    5.6491    0.0000 O   0  0
    6.5912    6.8352    0.0000 O   0  0
    5.7958    5.6491    0.0000 C   0  0  1  0  0  0
    5.0000    6.1050    0.0000 C   0  0
    5.7958    5.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090033

> <Synonyms>
LMFA01090033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090033

> <Canonical_Smiles>
C[C@@H](Cl)C(=O)O

> <MMDid>
21894

> <Molecular_Formula>
C3H5ClO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.99780771

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.1091    5.4177    0.0000 C   0  0
   18.8317    5.0003    0.0000 O   0  0
   18.1091    6.0859    0.0000 O   0  0
   17.3811    5.0003    0.0000 C   0  0
   16.6528    5.4176    0.0000 C   0  0
   15.9245    5.0003    0.0000 C   0  0
   15.1962    5.4176    0.0000 C   0  0
   14.4679    5.0003    0.0000 C   0  0
   13.7396    5.4176    0.0000 C   0  0
   13.0113    5.0003    0.0000 C   0  0
   12.2830    5.4176    0.0000 C   0  0
   11.5547    5.4176    0.0000 C   0  0
   10.8264    5.0003    0.0000 C   0  0
   10.0981    5.4176    0.0000 C   0  0
    9.3698    5.0003    0.0000 C   0  0
    8.6415    5.4176    0.0000 C   0  0
    7.9132    5.0003    0.0000 C   0  0
    7.1849    5.4176    0.0000 C   0  0
    6.4566    5.0003    0.0000 C   0  0
    5.7283    5.4176    0.0000 C   0  0
    5.0000    5.0000    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090035

> <Synonyms>
LMFA01090035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090035

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C/CCCCCCCCF

> <MMDid>
21895

> <Molecular_Formula>
C18H33FO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.2464582

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    5.4146    0.0000 C   0  0
   18.7393    5.0000    0.0000 O   0  0
   18.0215    6.0783    0.0000 O   0  0
   17.2983    5.0000    0.0000 C   0  0
   16.5749    5.4145    0.0000 C   0  0
   15.8515    5.0000    0.0000 C   0  0
   15.1280    5.4145    0.0000 C   0  0
   14.4046    5.0000    0.0000 C   0  0
   13.6812    5.4145    0.0000 C   0  0
   12.9577    5.0000    0.0000 C   0  0
   12.2343    5.4145    0.0000 C   0  0
   11.5109    5.0000    0.0000 C   0  0
   10.7874    5.4145    0.0000 C   0  0
   10.0640    5.0000    0.0000 C   0  0
    9.3406    5.4145    0.0000 C   0  0
    8.6172    5.0000    0.0000 C   0  0
    7.8937    5.4145    0.0000 C   0  0
    7.1703    5.0000    0.0000 C   0  0
    6.4469    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4147    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090036

> <Synonyms>
LMFA01090036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090036

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C\CCCCCCCCF

> <MMDid>
21896

> <Molecular_Formula>
C18H33FO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.2464582

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   15.3094    5.0000    0.0000 I   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090037

> <Synonyms>
LMFA01090037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090037

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(I)C(=O)O

> <MMDid>
21897

> <Molecular_Formula>
C16H31IO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.136873

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    5.4220    0.0000 C   0  0
   16.7762    5.0000    0.0000 O   0  0
   16.0455    6.0976    0.0000 O   0  0
   15.3095    5.0000    0.0000 C   0  0
   14.5731    5.4219    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1003    5.4219    0.0000 C   0  0
   12.3639    5.0000    0.0000 C   0  0
   11.6275    5.4219    0.0000 C   0  0
   10.8911    5.0000    0.0000 C   0  0
   10.1547    5.4219    0.0000 C   0  0
    9.4183    5.0000    0.0000 C   0  0
    8.6820    5.4219    0.0000 C   0  0
    7.9456    5.0000    0.0000 C   0  0
    7.2092    5.4219    0.0000 C   0  0
    6.4728    5.0000    0.0000 C   0  0
    5.7364    5.4219    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.5731    6.0225    0.0000 I   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090038

> <Synonyms>
LMFA01090038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090038

> <Canonical_Smiles>
CCCCCCCCCCCCCC(I)CC(=O)O

> <MMDid>
21898

> <Molecular_Formula>
C16H31IO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.136873

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.5882    5.4151    0.0000 C   0  0
   17.3069    5.0000    0.0000 O   0  0
   16.5882    6.0796    0.0000 O   0  0
   15.8643    5.0000    0.0000 C   0  0
   15.1400    5.4150    0.0000 C   0  0
   14.4157    5.0000    0.0000 C   0  0
   13.6914    5.4150    0.0000 C   0  0
   12.9671    5.0000    0.0000 C   0  0
   12.2428    5.4150    0.0000 C   0  0
   11.5186    5.0000    0.0000 C   0  0
   10.7943    5.4150    0.0000 C   0  0
   10.0700    5.0000    0.0000 C   0  0
    9.3457    5.4150    0.0000 C   0  0
    8.6214    5.0000    0.0000 C   0  0
    7.8971    5.4150    0.0000 C   0  0
    7.1729    5.0000    0.0000 C   0  0
    6.4486    5.4150    0.0000 C   0  0
    5.7243    5.0000    0.0000 C   0  0
    5.0000    5.4152    0.0000 I   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090039

> <Synonyms>
LMFA01090039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090039

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCI

> <MMDid>
21899

> <Molecular_Formula>
C16H31IO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.136873

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4825    5.4208    0.0000 C   0  0
   18.2111    5.0000    0.0000 O   0  0
   17.4825    6.0945    0.0000 O   0  0
   16.7485    5.0000    0.0000 C   0  0
   16.0142    5.4207    0.0000 C   0  0
   15.2800    5.0000    0.0000 C   0  0
   14.5457    5.4207    0.0000 C   0  0
   13.8114    5.0000    0.0000 C   0  0
   13.0771    5.4207    0.0000 C   0  0
   12.3428    5.0000    0.0000 C   0  0
   11.6085    5.4207    0.0000 C   0  0
   10.8743    5.0000    0.0000 C   0  0
   10.1400    5.4207    0.0000 C   0  0
    9.4057    5.0000    0.0000 C   0  0
    8.6714    5.4207    0.0000 C   0  0
    7.9371    5.0000    0.0000 C   0  0
    7.2028    5.4207    0.0000 C   0  0
    6.4686    5.0000    0.0000 C   0  0
    5.7343    5.4207    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   16.0142    6.0195    0.0000 I   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090040

> <Synonyms>
LMFA01090040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(I)CC(=O)O

> <MMDid>
21900

> <Molecular_Formula>
C18H35IO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.168173

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   15.3094    5.0000    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090041

> <Synonyms>
LMFA01090041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090041

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(F)C(=O)O

> <MMDid>
21901

> <Molecular_Formula>
C16H31FO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.2308082

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.2020    5.9773    0.0000 C   0  0
   16.9430    5.5493    0.0000 O   0  0
   16.2020    6.6625    0.0000 O   0  0
   15.4554    5.5493    0.0000 C   0  0
   14.7086    5.9772    0.0000 C   0  0
   13.9618    5.5493    0.0000 C   0  0
   13.2150    5.9772    0.0000 C   0  0
   12.4682    5.5493    0.0000 C   0  0
   11.7214    5.9772    0.0000 C   0  0
   10.9745    5.5493    0.0000 C   0  0
   10.2277    5.9772    0.0000 C   0  0
    9.4809    5.5493    0.0000 C   0  0
    8.7341    5.9772    0.0000 C   0  0
    7.9873    5.5493    0.0000 C   0  0
    7.2405    5.9772    0.0000 C   0  0
    6.4936    5.5493    0.0000 C   0  0
    5.7468    5.9772    0.0000 C   0  0
    5.0000    5.5493    0.0000 C   0  0
   15.1607    5.0388    0.0000 F   0  0
   15.7725    5.0000    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
  4 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090042

> <Synonyms>
LMFA01090042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090042

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(F)(F)C(=O)O

> <MMDid>
21902

> <Molecular_Formula>
C16H30F2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.2213864

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    5.4146    0.0000 C   0  0
   18.7393    5.0000    0.0000 O   0  0
   18.0215    6.0783    0.0000 O   0  0
   17.2983    5.0000    0.0000 C   0  0
   16.5749    5.4145    0.0000 C   0  0
   15.8515    5.0000    0.0000 C   0  0
   15.1280    5.4145    0.0000 C   0  0
   14.4046    5.0000    0.0000 C   0  0
   13.6812    5.4145    0.0000 C   0  0
   12.9577    5.0000    0.0000 C   0  0
   12.2343    5.4145    0.0000 C   0  0
   11.5109    5.0000    0.0000 C   0  0
   10.7874    5.4145    0.0000 C   0  0
   10.0640    5.0000    0.0000 C   0  0
    9.3406    5.4145    0.0000 C   0  0
    8.6172    5.0000    0.0000 C   0  0
    7.8937    5.4145    0.0000 C   0  0
    7.1703    5.0000    0.0000 C   0  0
    6.4469    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4147    0.0000 F   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01090045

> <Synonyms>
LMFA01090045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01090045

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCF

> <MMDid>
21903

> <Molecular_Formula>
C18H35FO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.2621082

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   12.2852    5.4175    0.0000 C   0  0
   13.0081    5.0000    0.0000 O   0  0
   12.2852    6.0859    0.0000 O   0  0
   11.5570    5.0000    0.0000 C   0  0
   10.8284    5.4175    0.0000 C   0  0
   10.0999    5.0000    0.0000 C   0  0
    9.3713    5.4175    0.0000 C   0  0
    8.6428    5.0000    0.0000 C   0  0
    7.9142    5.4175    0.0000 C   0  0
    7.1857    5.0000    0.0000 C   0  0
    6.4571    5.4175    0.0000 C   0  0
    5.7286    5.0000    0.0000 C   0  0
    5.0000    5.4176    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100002

> <Synonyms>
LMFA01100002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100002

> <Canonical_Smiles>
NCCCCCCCCCC(=O)O

> <MMDid>
21904

> <Molecular_Formula>
C10H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.157229

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7234    6.0375    0.0000 C   0  0
   12.4646    5.6094    0.0000 O   0  0
   11.7234    6.7229    0.0000 O   0  0
   10.9766    5.6094    0.0000 C   0  0
   10.2295    6.0375    0.0000 C   0  0
    9.4824    5.6094    0.0000 C   0  0
    8.7354    6.0375    0.0000 C   0  0
    7.9883    5.6094    0.0000 C   0  0
    7.2412    6.0375    0.0000 C   0  0
    6.4941    5.6094    0.0000 C   0  0
    5.7471    6.0375    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
   10.9766    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100003

> <Synonyms>
LMFA01100003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100003

> <Canonical_Smiles>
CCCCCCCCC(N)C(=O)O

> <MMDid>
21905

> <Molecular_Formula>
C10H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.157229

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   13.0027    5.4172    0.0000 C   0  0
   13.7246    5.0003    0.0000 O   0  0
   13.0027    6.0848    0.0000 O   0  0
   12.2755    5.0003    0.0000 C   0  0
   11.5479    5.4172    0.0000 C   0  0
   10.8204    5.0003    0.0000 C   0  0
   10.0928    5.4172    0.0000 C   0  0
    9.3653    5.0003    0.0000 C   0  0
    8.6377    5.4172    0.0000 C   0  0
    7.9102    5.0003    0.0000 C   0  0
    7.1826    5.4172    0.0000 C   0  0
    6.4551    5.0003    0.0000 C   0  0
    5.7275    5.4172    0.0000 C   0  0
    5.0000    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100004

> <Synonyms>
LMFA01100004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100004

> <Canonical_Smiles>
NCCCCCCCCCCC(=O)O

> <MMDid>
21906

> <Molecular_Formula>
C11H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.172879

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.7201    5.4164    0.0000 C   0  0
   14.4412    5.0000    0.0000 O   0  0
   13.7201    6.0832    0.0000 O   0  0
   12.9937    5.0000    0.0000 C   0  0
   12.2670    5.4164    0.0000 C   0  0
   11.5403    5.0000    0.0000 C   0  0
   10.8136    5.4164    0.0000 C   0  0
   10.0869    5.0000    0.0000 C   0  0
    9.3602    5.4164    0.0000 C   0  0
    8.6335    5.0000    0.0000 C   0  0
    7.9068    5.4164    0.0000 C   0  0
    7.1801    5.0000    0.0000 C   0  0
    6.4534    5.4164    0.0000 C   0  0
    5.7267    5.0000    0.0000 C   0  0
    5.0000    5.4165    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100005

> <Synonyms>
LMFA01100005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100005

> <Canonical_Smiles>
NCCCCCCCCCCCC(=O)O

> <MMDid>
21907

> <Molecular_Formula>
C12H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.188529

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.4372    5.4163    0.0000 C   0  0
   15.1575    5.0003    0.0000 O   0  0
   14.4372    6.0824    0.0000 O   0  0
   13.7115    5.0003    0.0000 C   0  0
   12.9855    5.4163    0.0000 C   0  0
   12.2596    5.0003    0.0000 C   0  0
   11.5336    5.4163    0.0000 C   0  0
   10.8077    5.0003    0.0000 C   0  0
   10.0817    5.4163    0.0000 C   0  0
    9.3558    5.0003    0.0000 C   0  0
    8.6298    5.4163    0.0000 C   0  0
    7.9038    5.0003    0.0000 C   0  0
    7.1779    5.4163    0.0000 C   0  0
    6.4519    5.0003    0.0000 C   0  0
    5.7260    5.4163    0.0000 C   0  0
    5.0000    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100006

> <Synonyms>
LMFA01100006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100006

> <Canonical_Smiles>
NCCCCCCCCCCCCC(=O)O

> <MMDid>
21908

> <Molecular_Formula>
C13H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.204179

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.6067    6.0263    0.0000 C   0  0
   15.3400    5.6028    0.0000 O   0  0
   14.6067    6.7043    0.0000 O   0  0
   13.8680    5.6028    0.0000 C   0  0
   13.1290    6.0263    0.0000 C   0  0
   12.3900    5.6028    0.0000 C   0  0
   11.6510    6.0263    0.0000 C   0  0
   10.9120    5.6028    0.0000 C   0  0
   10.1730    6.0263    0.0000 C   0  0
    9.4340    5.6028    0.0000 C   0  0
    8.6950    6.0263    0.0000 C   0  0
    7.9560    5.6028    0.0000 C   0  0
    7.2170    6.0263    0.0000 C   0  0
    6.4780    5.6028    0.0000 C   0  0
    5.7390    6.0263    0.0000 C   0  0
    5.0000    5.6028    0.0000 C   0  0
   13.8680    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100007

> <Synonyms>
LMFA01100007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100007

> <Canonical_Smiles>
CCCCCCCCCCCCC(N)C(=O)O

> <MMDid>
21909

> <Molecular_Formula>
C14H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.219829

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
    9.4055    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100008

> <Synonyms>
LMFA01100008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100008

> <Canonical_Smiles>
CCCCCCC(N)CCCCCCCCCCC(=O)O

> <MMDid>
21910

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4818    6.0197    0.0000 C   0  0
   18.2103    5.5989    0.0000 O   0  0
   17.4818    6.6933    0.0000 O   0  0
   16.7479    5.5989    0.0000 C   0  0
   16.0136    6.0197    0.0000 C   0  0
   15.2794    5.5989    0.0000 C   0  0
   14.5451    6.0197    0.0000 C   0  0
   13.8109    5.5989    0.0000 C   0  0
   13.0767    6.0197    0.0000 C   0  0
   12.3424    5.5989    0.0000 C   0  0
   11.6082    6.0197    0.0000 C   0  0
   10.8739    5.5989    0.0000 C   0  0
   10.1397    6.0197    0.0000 C   0  0
    9.4055    5.5989    0.0000 C   0  0
    8.6712    6.0197    0.0000 C   0  0
    7.9370    5.5989    0.0000 C   0  0
    7.2027    6.0197    0.0000 C   0  0
    6.4685    5.5989    0.0000 C   0  0
    5.7342    6.0197    0.0000 C   0  0
    5.0000    5.5989    0.0000 C   0  0
   16.7479    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100009

> <Synonyms>
LMFA01100009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(N)C(=O)O

> <MMDid>
21911

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.5672    5.4185    0.0000 C   0  0
   12.2913    5.0003    0.0000 O   0  0
   11.5672    6.0880    0.0000 O   0  0
   10.8378    5.0003    0.0000 C   0  0
   10.1081    5.4185    0.0000 C   0  0
    9.3783    5.0003    0.0000 C   0  0
    8.6486    5.4185    0.0000 C   0  0
    7.9189    5.0003    0.0000 C   0  0
    7.1892    5.4185    0.0000 C   0  0
    6.4594    5.0003    0.0000 C   0  0
    5.7297    5.4185    0.0000 C   0  0
    5.0000    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100010

> <Synonyms>
LMFA01100010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100010

> <Canonical_Smiles>
NCCCCCCCCC(=O)O

> <MMDid>
21912

> <Molecular_Formula>
C9H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.141579

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0  2  0  0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.2296    6.0373    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100011

> <Synonyms>
LMFA01100011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100011

> <Canonical_Smiles>
CCCCCCC[C@H](N)CC(=O)O

> <MMDid>
21913

> <Molecular_Formula>
C10H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.157229

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   11.7235    5.4281    0.0000 C   0  0
   12.4648    5.0000    0.0000 O   0  0
   11.7235    6.1136    0.0000 O   0  0
   10.9767    5.0000    0.0000 C   0  0
   10.2296    5.4281    0.0000 C   0  0
    9.4825    5.0000    0.0000 C   0  0
    8.7355    5.4281    0.0000 C   0  0
    7.9884    5.0000    0.0000 C   0  0
    7.2413    5.4281    0.0000 C   0  0
    6.4942    5.0000    0.0000 C   0  0
    5.7471    5.4281    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7471    6.0373    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100012

> <Synonyms>
LMFA01100012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100012

> <Canonical_Smiles>
CC(N)CCCCCCCC(=O)O

> <MMDid>
21914

> <Molecular_Formula>
C10H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.157229

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.5485    6.0529    0.0000 C   0  0
   10.3008    5.6184    0.0000 O   0  0
    9.5485    6.7485    0.0000 O   0  0
    8.7907    5.6184    0.0000 C   0  0  1  0  0  0
    8.0326    6.0528    0.0000 C   0  0
    7.2744    5.6184    0.0000 C   0  0
    6.5163    6.0528    0.0000 C   0  0
    5.7581    5.6184    0.0000 C   0  0
    5.0000    6.0528    0.0000 C   0  0
    8.7907    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100013

> <Synonyms>
LMFA01100013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100013

> <Canonical_Smiles>
CCCCC[C@@H](N)C(=O)O

> <MMDid>
21915

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.5485    6.0529    0.0000 C   0  0
   10.3008    5.6184    0.0000 O   0  0
    9.5485    6.7485    0.0000 O   0  0
    8.7907    5.6184    0.0000 C   0  0  2  0  0  0
    8.0326    6.0528    0.0000 C   0  0
    7.2744    5.6184    0.0000 C   0  0
    6.5163    6.0528    0.0000 C   0  0
    5.7581    5.6184    0.0000 C   0  0
    5.0000    6.0528    0.0000 C   0  0
    8.7907    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100014

> <Synonyms>
LMFA01100014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100014

> <Canonical_Smiles>
CCCCC[C@H](N)C(=O)O

> <MMDid>
21916

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    9.5485    6.0529    0.0000 C   0  0
   10.3008    5.6184    0.0000 O   0  0
    9.5485    6.7485    0.0000 O   0  0
    8.7907    5.6184    0.0000 C   0  0
    8.0326    6.0528    0.0000 C   0  0
    7.2744    5.6184    0.0000 C   0  0
    6.5163    6.0528    0.0000 C   0  0
    5.7581    5.6184    0.0000 C   0  0
    5.0000    6.0528    0.0000 C   0  0
    8.7907    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100015

> <Synonyms>
LMFA01100015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100015

> <Canonical_Smiles>
CCCCCC(N)C(=O)O

> <MMDid>
21917

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0  1  0  0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   15.3094    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100016

> <Synonyms>
LMFA01100016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100016

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@@H](N)C(=O)O

> <MMDid>
21918

> <Molecular_Formula>
C16H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.251129

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0  2  0  0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   15.3094    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100017

> <Synonyms>
LMFA01100017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100017

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@H](N)C(=O)O

> <MMDid>
21919

> <Molecular_Formula>
C16H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.251129

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0455    6.0227    0.0000 C   0  0
   16.7761    5.6007    0.0000 O   0  0
   16.0455    6.6983    0.0000 O   0  0
   15.3094    5.6007    0.0000 C   0  0
   14.5730    6.0226    0.0000 C   0  0
   13.8366    5.6007    0.0000 C   0  0
   13.1002    6.0226    0.0000 C   0  0
   12.3639    5.6007    0.0000 C   0  0
   11.6275    6.0226    0.0000 C   0  0
   10.8911    5.6007    0.0000 C   0  0
   10.1547    6.0226    0.0000 C   0  0
    9.4183    5.6007    0.0000 C   0  0
    8.6819    6.0226    0.0000 C   0  0
    7.9455    5.6007    0.0000 C   0  0
    7.2092    6.0226    0.0000 C   0  0
    6.4728    5.6007    0.0000 C   0  0
    5.7364    6.0226    0.0000 C   0  0
    5.0000    5.6007    0.0000 C   0  0
   15.3094    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100018

> <Synonyms>
LMFA01100018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100018

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(N)C(=O)O

> <MMDid>
21920

> <Molecular_Formula>
C16H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.251129

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.0004    5.4298    0.0000 C   0  0
   11.7447    5.0000    0.0000 O   0  0
   11.0004    6.1181    0.0000 O   0  0
   10.2507    5.0000    0.0000 C   0  0
    9.5006    5.4297    0.0000 C   0  0  1  0  0  0
    8.7505    5.0000    0.0000 C   0  0
    8.0004    5.4297    0.0000 C   0  0
    7.2503    5.0000    0.0000 C   0  0
    6.5002    5.4297    0.0000 C   0  0
    5.7501    5.0000    0.0000 C   0  0
    5.0000    5.4297    0.0000 C   0  0
    9.5006    6.0415    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100019

> <Synonyms>
LMFA01100019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100019

> <Canonical_Smiles>
CCCCCC[C@@H](N)CC(=O)O

> <MMDid>
21921

> <Molecular_Formula>
C9H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.141579

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   10.2756    5.4319    0.0000 C   0  0
   11.0234    5.0000    0.0000 O   0  0
   10.2756    6.1234    0.0000 O   0  0
    9.5222    5.0000    0.0000 C   0  0
    8.7685    5.4318    0.0000 C   0  0
    8.0148    5.0000    0.0000 C   0  0
    7.2611    5.4318    0.0000 C   0  0
    6.5074    5.0000    0.0000 C   0  0
    5.7537    5.4318    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.7685    6.0465    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100020

> <Synonyms>
LMFA01100020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100020

> <Canonical_Smiles>
CCCCCC(N)CC(=O)O

> <MMDid>
21922

> <Molecular_Formula>
C8H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.125929

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.0843    6.0710    0.0000 C   0  0
    8.8495    5.6290    0.0000 O   0  0
    8.0843    6.7785    0.0000 O   0  0
    7.3135    5.6290    0.0000 C   0  0
    6.5423    6.0708    0.0000 C   0  0
    5.7712    5.6290    0.0000 C   0  0  1  0  0  0
    5.0000    6.0708    0.0000 C   0  0
    5.7712    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100021

> <Synonyms>
LMFA01100021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100021

> <Canonical_Smiles>
C[C@@H](N)CCC(=O)O

> <MMDid>
21923

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.0843    6.0710    0.0000 C   0  0
    8.8495    5.6290    0.0000 O   0  0
    8.0843    6.7785    0.0000 O   0  0
    7.3135    5.6290    0.0000 C   0  0
    6.5423    6.0708    0.0000 C   0  0
    5.7712    5.6290    0.0000 C   0  0  2  0  0  0
    5.0000    6.0708    0.0000 C   0  0
    5.7712    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100022

> <Synonyms>
LMFA01100022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100022

> <Canonical_Smiles>
C[C@H](N)CCC(=O)O

> <MMDid>
21924

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    8.0843    6.0710    0.0000 C   0  0
    8.8495    5.6290    0.0000 O   0  0
    8.0843    6.7785    0.0000 O   0  0
    7.3135    5.6290    0.0000 C   0  0
    6.5423    6.0708    0.0000 C   0  0
    5.7712    5.6290    0.0000 C   0  0
    5.0000    6.0708    0.0000 C   0  0
    5.7712    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100023

> <Synonyms>
LMFA01100023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100023

> <Canonical_Smiles>
CC(N)CCC(=O)O

> <MMDid>
21925

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8873    6.0286    0.0000 C   0  0
   14.6222    5.6041    0.0000 O   0  0
   13.8873    6.7081    0.0000 O   0  0
   13.1470    5.6041    0.0000 C   0  0  1  0  0  0
   12.4064    6.0285    0.0000 C   0  0
   11.6657    5.6041    0.0000 C   0  0
   10.9251    6.0285    0.0000 C   0  0
   10.1845    5.6041    0.0000 C   0  0
    9.4438    6.0285    0.0000 C   0  0
    8.7032    5.6041    0.0000 C   0  0
    7.9625    6.0285    0.0000 C   0  0
    7.2219    5.6041    0.0000 C   0  0
    6.4813    6.0285    0.0000 C   0  0
    5.7406    5.6041    0.0000 C   0  0
    5.0000    6.0285    0.0000 C   0  0
   13.1470    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100024

> <Synonyms>
LMFA01100024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100024

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](N)C(=O)O

> <MMDid>
21926

> <Molecular_Formula>
C13H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.204179

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8873    6.0286    0.0000 C   0  0
   14.6222    5.6041    0.0000 O   0  0
   13.8873    6.7081    0.0000 O   0  0
   13.1470    5.6041    0.0000 C   0  0
   12.4064    6.0285    0.0000 C   0  0
   11.6657    5.6041    0.0000 C   0  0
   10.9251    6.0285    0.0000 C   0  0
   10.1845    5.6041    0.0000 C   0  0
    9.4438    6.0285    0.0000 C   0  0
    8.7032    5.6041    0.0000 C   0  0
    7.9625    6.0285    0.0000 C   0  0
    7.2219    5.6041    0.0000 C   0  0
    6.4813    6.0285    0.0000 C   0  0
    5.7406    5.6041    0.0000 C   0  0
    5.0000    6.0285    0.0000 C   0  0
   13.1470    5.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01100026

> <Synonyms>
LMFA01100026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01100026

> <Canonical_Smiles>
CCCCCCCCCCCC(N)C(=O)O

> <MMDid>
21927

> <Molecular_Formula>
C13H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.204179

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.0000    5.2575    0.0000 C   0  0
    5.8379    4.7737    0.0000 C   0  0
    6.6758    5.2575    0.0000 C   0  0
    7.5138    4.7737    0.0000 O   0  0
    8.3517    5.2575    0.0000 C   0  0
    8.3517    6.0510    0.0000 O   0  0
    5.8379    4.0189    0.0000 C   0  0
    9.0712    4.7556    0.0000 C   0  0
    9.7508    5.1481    0.0000 C   0  0
   10.4305    4.7556    0.0000 C   0  0
   11.1103    5.1481    0.0000 C   0  0
   11.7900    4.7556    0.0000 C   0  0
   12.4696    5.1481    0.0000 C   0  0
   13.1493    4.7556    0.0000 C   0  0
   13.8291    5.1481    0.0000 C   0  0
   14.5088    4.7556    0.0000 C   0  0
   15.1886    5.1481    0.0000 C   0  0
   15.8682    4.7556    0.0000 C   0  0
   16.5479    5.1481    0.0000 C   0  0
   17.2276    4.7556    0.0000 C   0  0
   17.9074    5.1481    0.0000 C   0  0
   18.5870    4.7556    0.0000 C   0  0
   19.2667    5.1481    0.0000 C   0  0
   19.9465    4.7556    0.0000 C   0  0
   20.6262    5.1481    0.0000 C   0  0
   21.3058    4.7556    0.0000 C   0  0
    6.6758    6.1283    0.0000 C   0  0
    6.6758    7.1094    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  3  0
M  STY  1   1 SUP
M  SAL   1  2  27  28
M  SBL   1  1  26
M  SMT   1 CN
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01110001

> <Synonyms>
LMFA01110001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01110001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(C#N)C(=C)C

> <MMDid>
21928

> <Molecular_Formula>
C25H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.345029

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   18.0215    5.4146    0.0000 C   0  0
   18.7393    5.0000    0.0000 O   0  0
   18.0215    6.0783    0.0000 O   0  0
   17.2983    5.0000    0.0000 C   0  0
   16.5749    5.4145    0.0000 C   0  0
   15.8515    5.0000    0.0000 C   0  0
   15.1280    5.4145    0.0000 C   0  0
   14.4046    5.0000    0.0000 C   0  0
   13.6812    5.4145    0.0000 C   0  0
   12.9577    5.0000    0.0000 C   0  0
   12.2343    5.4145    0.0000 C   0  0
   11.5109    5.0000    0.0000 C   0  0
   10.7874    5.4145    0.0000 C   0  0
   10.0640    5.0000    0.0000 C   0  0
    9.3406    5.4145    0.0000 C   0  0
    8.6172    5.0000    0.0000 C   0  0
    7.8937    5.4145    0.0000 C   0  0
    7.1703    5.0000    0.0000 C   0  0
    6.4469    5.4145    0.0000 C   0  0
    5.7234    5.0000    0.0000 C   0  0
    5.0000    5.4147    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01130002

> <Synonyms>
LMFA01130002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01130002

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCS

> <MMDid>
21929

> <Molecular_Formula>
C18H36O2S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.243601

$$$$

  SciTegic01210910592D

 20 24  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.8251    6.2376    0.0000 C   0  0
    5.8251    5.4125    0.0000 C   0  0
    6.6501    6.2376    0.0000 C   0  0
    6.6501    5.4125    0.0000 C   0  0
    7.4752    6.2376    0.0000 C   0  0
    7.4752    5.4125    0.0000 C   0  0
    8.3002    6.2376    0.0000 C   0  0
    8.3002    5.4125    0.0000 C   0  0
    9.1253    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.1253    5.4125    0.0000 C   0  0
    9.8398    5.0000    0.0000 C   0  0
   10.5544    5.4125    0.0000 C   0  0
   11.2688    5.0000    0.0000 C   0  0
   11.9834    5.4125    0.0000 C   0  0
   12.6979    5.0000    0.0000 C   0  0
   13.4124    5.4125    0.0000 C   0  0
   14.1270    5.0000    0.0000 O   0  0
   13.4124    6.2362    0.0000 O   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 18 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140003

> <Synonyms>
LMFA01140003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140003

> <Canonical_Smiles>
OC(=O)CCCCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
21930

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.8251    6.2376    0.0000 C   0  0
    5.8251    5.4125    0.0000 C   0  0
    6.6501    6.2376    0.0000 C   0  0
    6.6501    5.4125    0.0000 C   0  0
    7.4752    6.2376    0.0000 C   0  0
    7.4752    5.4125    0.0000 C   0  0
    8.3002    6.2376    0.0000 C   0  0
    8.3002    5.4125    0.0000 C   0  0
    9.1253    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.1253    5.4125    0.0000 C   0  0
    9.8398    5.0000    0.0000 C   0  0
   10.5543    5.4125    0.0000 C   0  0
   11.2688    5.0000    0.0000 C   0  0
   11.9834    5.4125    0.0000 C   0  0
   12.6979    5.0000    0.0000 C   0  0
   13.4124    5.4125    0.0000 C   0  0
   14.1269    5.0000    0.0000 C   0  0
   15.5560    5.0000    0.0000 O   0  0
   14.8414    5.4125    0.0000 C   0  0
   14.8414    6.2362    0.0000 O   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 21 19  1  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140004

> <Synonyms>
LMFA01140004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140004

> <Canonical_Smiles>
OC(=O)CCCCCCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
21931

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    8.1914    6.6511    0.0000 C   0  0
    7.4744    6.2387    0.0000 C   0  0
    7.4744    5.4139    0.0000 C   0  0
    8.1914    5.0000    0.0000 C   0  0
    6.6496    6.2387    0.0000 C   0  0
    6.6496    5.4139    0.0000 C   0  0
    5.8248    6.2387    0.0000 C   0  0
    5.8248    5.4139    0.0000 C   0  0
    5.0000    6.2387    0.0000 C   0  0
    5.0000    5.4139    0.0000 C   0  0
    8.9055    6.2387    0.0000 C   0  0
    8.9055    5.4139    0.0000 C   0  0
    9.6198    5.0015    0.0000 C   0  0
   10.3341    5.4139    0.0000 C   0  0
   11.0484    5.0015    0.0000 C   0  0
   11.7627    5.4139    0.0000 C   0  0
   12.4771    5.0015    0.0000 C   0  0
   13.9057    5.0015    0.0000 O   0  0
   13.1914    5.4139    0.0000 C   0  0
   13.1914    6.2373    0.0000 O   0  0
 12 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 12  4  1  0
  2  5  1  0
  5  6  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  6  1  0
  7  9  1  0
  9 10  1  0
 10  8  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 19 17  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140005

> <Synonyms>
LMFA01140005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140005

> <Canonical_Smiles>
OC(=O)CCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
21932

> <Molecular_Formula>
C18H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.20893

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    8.9056    6.2372    0.0000 C   0  0
    8.1915    5.0000    0.0000 C   0  0
    7.4745    5.4124    0.0000 C   0  0
    7.4745    6.2372    0.0000 C   0  0
    8.1915    6.6511    0.0000 C   0  0
    6.6497    5.4124    0.0000 C   0  0
    6.6497    6.2372    0.0000 C   0  0
    5.8248    5.4124    0.0000 C   0  0
    5.8248    6.2372    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
    5.0000    6.2372    0.0000 C   0  0
    8.9056    5.4124    0.0000 C   0  0
    9.6199    5.0000    0.0000 C   0  0
   10.3342    5.4124    0.0000 C   0  0
   11.0485    5.0000    0.0000 C   0  0
   11.7628    5.4124    0.0000 C   0  0
   12.4772    5.0000    0.0000 C   0  0
   13.1915    5.4124    0.0000 C   0  0
   13.9058    5.0000    0.0000 C   0  0
   15.3345    5.0000    0.0000 O   0  0
   14.6202    5.4124    0.0000 C   0  0
   14.6202    6.2358    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 21 19  1  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140006

> <Synonyms>
LMFA01140006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140006

> <Canonical_Smiles>
OC(=O)CCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
21933

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    9.2892    6.2343    0.0000 C   0  0
   10.0032    6.6477    0.0000 C   0  0
   10.7173    6.2384    0.0000 C   0  0
   11.4314    6.6518    0.0000 C   0  0
   12.1454    6.2426    0.0000 C   0  0
   12.8595    6.6560    0.0000 C   0  0
   13.5735    6.2468    0.0000 C   0  0
   14.2876    6.6602    0.0000 C   0  0
   15.0017    6.2509    0.0000 C   0  0
   15.7157    6.6643    0.0000 C   0  0
   16.4303    6.2518    0.0000 O   0  0
   15.7116    7.4912    0.0000 O   0  0
    8.5751    6.6477    0.0000 C   0  0
    5.0042    6.2415    0.0000 C   0  0
    5.0000    5.4147    0.0000 C   0  0
    5.7101    5.0000    0.0000 C   0  0
    6.4287    5.4075    0.0000 C   0  0
    5.7184    6.6536    0.0000 C   0  0
    7.8611    6.2343    0.0000 C   0  0
    7.1470    6.6477    0.0000 C   0  0
    6.4329    6.2343    0.0000 C   0  0
  5  6  1  0
 10 12  2  0
  1  2  1  0
  6  7  1  0
  1 13  1  0
  3  4  1  0
 13 19  1  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 14 15  1  0
 14 18  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 18  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140009

> <Synonyms>
LMFA01140009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140009

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCC1CCCCC1

> <MMDid>
21934

> <Molecular_Formula>
C19H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.27153

$$$$

  SciTegic01210910592D

 18 21  0  0  0  0            999 V2000
    8.1913    6.6510    0.0000 C   0  0
    7.4744    6.2387    0.0000 C   0  0
    7.4744    5.4139    0.0000 C   0  0
    8.1913    5.0000    0.0000 C   0  0
    6.6496    6.2387    0.0000 C   0  0
    6.6496    5.4139    0.0000 C   0  0
    5.8248    6.2387    0.0000 C   0  0
    5.8248    5.4139    0.0000 C   0  0
    5.0000    6.2387    0.0000 C   0  0
    5.0000    5.4139    0.0000 C   0  0
    8.9054    6.2387    0.0000 C   0  0
    8.9054    5.4139    0.0000 C   0  0
    9.6197    5.0014    0.0000 C   0  0
   10.3340    5.4139    0.0000 C   0  0
   11.0483    5.0014    0.0000 C   0  0
   12.4769    5.0014    0.0000 O   0  0
   11.7626    5.4139    0.0000 C   0  0
   11.7626    6.2373    0.0000 O   0  0
 12 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 12  4  1  0
  2  5  1  0
  5  6  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  6  1  0
  7  9  1  0
  9 10  1  0
 10  8  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 17 15  1  0
 16 17  1  0
 17 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140010

> <Synonyms>
LMFA01140010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140010

> <Canonical_Smiles>
OC(=O)CCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
21935

> <Molecular_Formula>
C16H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.17763

$$$$

  SciTegic01210910592D

 18 22  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.8251    6.2376    0.0000 C   0  0
    5.8251    5.4125    0.0000 C   0  0
    6.6501    6.2376    0.0000 C   0  0
    6.6501    5.4125    0.0000 C   0  0
    7.4752    6.2376    0.0000 C   0  0
    7.4752    5.4125    0.0000 C   0  0
    8.3002    6.2376    0.0000 C   0  0
    8.3002    5.4125    0.0000 C   0  0
    9.1253    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.1253    5.4125    0.0000 C   0  0
    9.8398    5.0000    0.0000 C   0  0
   10.5543    5.4125    0.0000 C   0  0
   11.2689    5.0000    0.0000 C   0  0
   11.9834    5.4125    0.0000 C   0  0
   12.6979    5.0000    0.0000 O   0  0
   11.9834    6.2362    0.0000 O   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 16 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140011

> <Synonyms>
LMFA01140011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140011

> <Canonical_Smiles>
OC(=O)CCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
21936

> <Molecular_Formula>
C16H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.16198

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    8.9057    6.2372    0.0000 C   0  0
    8.1916    5.0000    0.0000 C   0  0
    7.4746    5.4124    0.0000 C   0  0
    7.4746    6.2372    0.0000 C   0  0
    8.1916    6.6511    0.0000 C   0  0
    6.6497    5.4124    0.0000 C   0  0
    6.6497    6.2372    0.0000 C   0  0
    5.8249    5.4124    0.0000 C   0  0
    5.8249    6.2372    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
    5.0000    6.2372    0.0000 C   0  0
    8.9057    5.4124    0.0000 C   0  0
    9.6200    5.0000    0.0000 C   0  0
   13.9061    5.0000    0.0000 C   0  0
   14.6204    5.4124    0.0000 C   0  0
   15.3348    5.0000    0.0000 C   0  0
   16.7634    5.0000    0.0000 O   0  0
   16.0491    5.4124    0.0000 C   0  0
   16.0491    6.2359    0.0000 O   0  0
   10.3344    5.4124    0.0000 C   0  0
   11.0487    5.0000    0.0000 C   0  0
   11.7630    5.4124    0.0000 C   0  0
   12.4774    5.0000    0.0000 C   0  0
   13.1917    5.4124    0.0000 C   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 20 13  1  0
 14 24  1  0
 15 14  1  0
 16 15  1  0
 18 16  1  0
 17 18  1  0
 18 19  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140012

> <Synonyms>
LMFA01140012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140012

> <Canonical_Smiles>
OC(=O)CCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
21937

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.8251    6.2376    0.0000 C   0  0
    5.8251    5.4126    0.0000 C   0  0
    6.6501    6.2376    0.0000 C   0  0
    6.6501    5.4126    0.0000 C   0  0
    7.4752    6.2376    0.0000 C   0  0
    7.4752    5.4126    0.0000 C   0  0
    8.3002    6.2376    0.0000 C   0  0
    8.3002    5.4126    0.0000 C   0  0
    9.1252    6.2376    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    9.1252    5.4126    0.0000 C   0  0
    9.8398    5.0000    0.0000 C   0  0
   10.5543    5.4126    0.0000 C   0  0
   14.8414    5.4126    0.0000 C   0  0
   15.5558    5.0000    0.0000 C   0  0
   16.9849    5.0000    0.0000 O   0  0
   16.2703    5.4126    0.0000 C   0  0
   16.2703    6.2362    0.0000 O   0  0
   11.2688    5.0000    0.0000 C   0  0
   11.9833    5.4126    0.0000 C   0  0
   12.6978    5.0000    0.0000 C   0  0
   13.4123    5.4126    0.0000 C   0  0
   14.1268    5.0000    0.0000 C   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 20 14  1  0
 15 24  1  0
 16 15  1  0
 18 16  1  0
 17 18  1  0
 18 19  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140013

> <Synonyms>
LMFA01140013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140013

> <Canonical_Smiles>
OC(=O)CCCCCCCCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
21938

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    8.9057    6.2373    0.0000 C   0  0
    8.1915    5.0000    0.0000 C   0  0
    7.4745    5.4124    0.0000 C   0  0
    7.4745    6.2373    0.0000 C   0  0
    8.1915    6.6511    0.0000 C   0  0
    6.6497    5.4124    0.0000 C   0  0
    6.6497    6.2373    0.0000 C   0  0
    5.8248    5.4124    0.0000 C   0  0
    5.8248    6.2373    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
    5.0000    6.2373    0.0000 C   0  0
    8.9057    5.4124    0.0000 C   0  0
    9.6200    5.0000    0.0000 C   0  0
   15.3347    5.0000    0.0000 C   0  0
   16.0491    5.4124    0.0000 C   0  0
   16.7634    5.0000    0.0000 C   0  0
   18.1921    5.0000    0.0000 O   0  0
   17.4778    5.4124    0.0000 C   0  0
   17.4778    6.2359    0.0000 O   0  0
   10.3343    5.4124    0.0000 C   0  0
   14.6204    5.4124    0.0000 C   0  0
   13.9061    5.0000    0.0000 C   0  0
   11.0487    5.0000    0.0000 C   0  0
   11.7630    5.4124    0.0000 C   0  0
   12.4774    5.0000    0.0000 C   0  0
   13.1917    5.4124    0.0000 C   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 20 13  1  0
 14 21  1  0
 15 14  1  0
 16 15  1  0
 18 16  1  0
 17 18  1  0
 18 19  2  0
 23 20  1  0
 21 22  1  0
 22 26  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140014

> <Synonyms>
LMFA01140014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140014

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
21939

> <Molecular_Formula>
C24H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.30283

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.8250    6.2375    0.0000 C   0  0
    5.8250    5.4125    0.0000 C   0  0
    6.6501    6.2375    0.0000 C   0  0
    6.6501    5.4125    0.0000 C   0  0
    7.4751    6.2375    0.0000 C   0  0
    7.4751    5.4125    0.0000 C   0  0
    8.3002    6.2375    0.0000 C   0  0
    8.3002    5.4125    0.0000 C   0  0
    9.1253    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.1253    5.4125    0.0000 C   0  0
    9.8398    5.0000    0.0000 C   0  0
   10.5543    5.4125    0.0000 C   0  0
   16.2705    5.4125    0.0000 C   0  0
   16.9850    5.0000    0.0000 C   0  0
   18.4141    5.0000    0.0000 O   0  0
   17.6995    5.4125    0.0000 C   0  0
   17.6995    6.2362    0.0000 O   0  0
   11.2688    5.0000    0.0000 C   0  0
   11.9833    5.4125    0.0000 C   0  0
   12.6978    5.0000    0.0000 C   0  0
   13.4124    5.4125    0.0000 C   0  0
   14.1269    5.0000    0.0000 C   0  0
   14.8414    5.4125    0.0000 C   0  0
   15.5559    5.0000    0.0000 C   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 20 14  1  0
 15 26  1  0
 16 15  1  0
 18 16  1  0
 17 18  1  0
 18 19  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01140015

> <Synonyms>
LMFA01140015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01140015

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
21940

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.6067    6.0564    0.0000 C   0  0
   13.3615    5.6205    0.0000 O   0  0
   12.6067    6.7544    0.0000 O   0  0
   11.8463    5.6205    0.0000 C   0  0
   11.0856    6.0563    0.0000 C   0  0
   10.3249    5.6205    0.0000 C   0  0
    9.5642    6.0563    0.0000 C   0  0
    8.8035    5.6205    0.0000 C   0  0
    8.0428    5.6205    0.0000 C   0  0
    7.2821    6.0563    0.0000 C   0  0
    6.5214    6.0563    0.0000 C   0  0
    5.7607    5.6205    0.0000 C   0  0
    5.0000    6.0565    0.0000 O   0  0
    5.7607    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170003

> <Synonyms>
LMFA01170003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170003

> <Canonical_Smiles>
OC(=O)\C=C/C=C\C=C\C=C\C(=O)O

> <MMDid>
21941

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.6899    5.4410    0.0000 C   0  0
   13.4530    5.0003    0.0000 O   0  0
   12.6899    6.1466    0.0000 O   0  0
   11.9212    5.0003    0.0000 C   0  0
   11.1522    5.4409    0.0000 C   0  0
   10.3832    5.0003    0.0000 C   0  0
    9.6142    5.0003    0.0000 C   0  0
    8.8451    5.4409    0.0000 C   0  0
    8.0761    5.4409    0.0000 C   0  0
    7.3071    5.0003    0.0000 C   0  0
    6.5381    5.0003    0.0000 C   0  0
    5.7690    5.4409    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7690    6.0681    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170004

> <Synonyms>
LMFA01170004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170004

> <Canonical_Smiles>
OC(=O)\C=C/C=C\C=C/C=C/C(=O)O

> <MMDid>
21942

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4457    6.0341    0.0000 C   0  0
   13.1845    5.6074    0.0000 O   0  0
   12.4457    6.7172    0.0000 O   0  0
   11.7014    5.6074    0.0000 C   0  0
   10.9568    6.0340    0.0000 C   0  0
   10.2122    5.6074    0.0000 C   0  0
    9.4676    6.0340    0.0000 C   0  0
    8.7230    5.6074    0.0000 C   0  0
    7.9784    6.0340    0.0000 C   0  0
    7.2338    5.6074    0.0000 C   0  0
    6.4892    6.0340    0.0000 C   0  0
    5.7446    5.6074    0.0000 C   0  0
    5.0000    6.0342    0.0000 O   0  0
    5.7446    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170005

> <Synonyms>
LMFA01170005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170005

> <Canonical_Smiles>
OC(=O)\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
21943

> <Molecular_Formula>
C10H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.05791

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.8873    6.0286    0.0000 C   0  0
   14.6221    5.6041    0.0000 O   0  0
   13.8873    6.7081    0.0000 O   0  0
   13.1469    5.6041    0.0000 C   0  0
   12.4063    6.0284    0.0000 C   0  0
   11.6657    5.6041    0.0000 C   0  0
   10.9250    6.0284    0.0000 C   0  0
   10.1844    5.6041    0.0000 C   0  0
    9.4438    6.0284    0.0000 C   0  0
    8.7032    5.6041    0.0000 C   0  0
    7.9625    6.0284    0.0000 C   0  0
    7.2219    5.6041    0.0000 C   0  0
    6.4813    6.0284    0.0000 C   0  0
    5.7406    5.6041    0.0000 C   0  0
    5.0000    6.0287    0.0000 O   0  0
    5.7406    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170008

> <Synonyms>
LMFA01170008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170008

> <Canonical_Smiles>
OC(=O)\C=C\C=C\CC\C=C\C=C\C(=O)O

> <MMDid>
21944

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.0385    6.0461    0.0000 C   0  0
   14.7859    5.6144    0.0000 O   0  0
   14.0385    6.7371    0.0000 O   0  0
   13.2856    5.6144    0.0000 C   0  0
   12.5323    6.0459    0.0000 C   0  0
   11.7791    5.6144    0.0000 C   0  0
   11.0259    6.0459    0.0000 C   0  0
   10.2726    5.6144    0.0000 C   0  0
    9.5194    6.0459    0.0000 C   0  0
    8.7662    5.6144    0.0000 C   0  0
    8.0129    6.0459    0.0000 C   0  0
    7.2597    5.6144    0.0000 C   0  0
    6.5065    6.0459    0.0000 C   0  0
    5.7532    5.6144    0.0000 C   0  0
   13.2856    5.0000    0.0000 C   0  0
    5.0000    6.0462    0.0000 O   0  0
    5.7532    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170010

> <Synonyms>
LMFA01170010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170010

> <Canonical_Smiles>
CC(CCCCCCCCCC(=O)O)C(=O)O

> <MMDid>
21945

> <Molecular_Formula>
C13H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.16746

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.0386    6.0461    0.0000 C   0  0
   14.7859    5.6144    0.0000 O   0  0
   14.0386    6.7372    0.0000 O   0  0
   13.2856    5.6144    0.0000 C   0  0
   12.5324    6.0460    0.0000 C   0  0
   11.7792    5.6144    0.0000 C   0  0
   11.0259    6.0460    0.0000 C   0  0
   10.2727    5.6144    0.0000 C   0  0
    9.5194    6.0460    0.0000 C   0  0
    8.7662    5.6144    0.0000 C   0  0
    8.0130    6.0460    0.0000 C   0  0
    7.2597    5.6144    0.0000 C   0  0
    6.5065    6.0460    0.0000 C   0  0
    5.7532    5.6144    0.0000 C   0  0
   12.5324    6.6603    0.0000 C   0  0
    5.0000    6.0462    0.0000 O   0  0
    5.7532    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170011

> <Synonyms>
LMFA01170011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170011

> <Canonical_Smiles>
CC(CCCCCCCCC(=O)O)CC(=O)O

> <MMDid>
21946

> <Molecular_Formula>
C13H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.16746

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.0385    6.0461    0.0000 C   0  0
   14.7859    5.6144    0.0000 O   0  0
   14.0385    6.7371    0.0000 O   0  0
   13.2856    5.6144    0.0000 C   0  0
   12.5323    6.0459    0.0000 C   0  0
   11.7791    5.6144    0.0000 C   0  0
   11.0259    6.0459    0.0000 C   0  0
   10.2726    5.6144    0.0000 C   0  0
    9.5194    6.0459    0.0000 C   0  0
    8.7662    5.6144    0.0000 C   0  0
    8.0129    6.0459    0.0000 C   0  0
    7.2597    5.6144    0.0000 C   0  0
    6.5065    6.0459    0.0000 C   0  0
    5.7532    5.6144    0.0000 C   0  0
   11.7791    5.0000    0.0000 C   0  0
    5.0000    6.0462    0.0000 O   0  0
    5.7532    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170012

> <Synonyms>
LMFA01170012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170012

> <Canonical_Smiles>
CC(CCCCCCCC(=O)O)CCC(=O)O

> <MMDid>
21947

> <Molecular_Formula>
C13H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.16746

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.0385    6.0461    0.0000 C   0  0
   14.7859    5.6144    0.0000 O   0  0
   14.0385    6.7371    0.0000 O   0  0
   13.2856    5.6144    0.0000 C   0  0
   12.5323    6.0459    0.0000 C   0  0
   11.7791    5.6144    0.0000 C   0  0
   11.0259    6.0459    0.0000 C   0  0
   10.2726    5.6144    0.0000 C   0  0
    9.5194    6.0459    0.0000 C   0  0
    8.7662    5.6144    0.0000 C   0  0
    8.0129    6.0459    0.0000 C   0  0
    7.2597    5.6144    0.0000 C   0  0
    6.5065    6.0459    0.0000 C   0  0
    5.7532    5.6144    0.0000 C   0  0
   10.2726    5.0000    0.0000 C   0  0
    5.0000    6.0462    0.0000 O   0  0
    5.7532    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170013

> <Synonyms>
LMFA01170013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170013

> <Canonical_Smiles>
CC(CCCCCC(=O)O)CCCCC(=O)O

> <MMDid>
21948

> <Molecular_Formula>
C13H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.16746

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   14.7618    6.0429    0.0000 C   0  0
   15.5069    5.6125    0.0000 O   0  0
   14.7618    6.7318    0.0000 O   0  0
   14.0112    5.6125    0.0000 C   0  0
   13.2602    6.0427    0.0000 C   0  0
   12.5093    5.6125    0.0000 C   0  0
   11.7584    6.0427    0.0000 C   0  0
   11.0074    5.6125    0.0000 C   0  0
   10.2565    6.0427    0.0000 C   0  0
    9.5056    5.6125    0.0000 C   0  0
    8.7546    6.0427    0.0000 C   0  0
    8.0037    5.6125    0.0000 C   0  0
    7.2528    6.0427    0.0000 C   0  0
    6.5019    5.6125    0.0000 C   0  0
    5.7509    6.0427    0.0000 C   0  0
   14.0112    5.0000    0.0000 C   0  0
    5.0000    5.6122    0.0000 O   0  0
    5.7509    6.6552    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170015

> <Synonyms>
LMFA01170015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170015

> <Canonical_Smiles>
CC(CCCCCCCCCCC(=O)O)C(=O)O

> <MMDid>
21949

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   14.7618    5.4306    0.0000 C   0  0
   15.5069    5.0003    0.0000 O   0  0
   14.7618    6.1196    0.0000 O   0  0
   14.0112    5.0003    0.0000 C   0  0
   13.2603    5.4305    0.0000 C   0  0
   12.5094    5.0003    0.0000 C   0  0
   11.7584    5.4305    0.0000 C   0  0
   11.0075    5.0003    0.0000 C   0  0
   10.2565    5.4305    0.0000 C   0  0
    9.5056    5.0003    0.0000 C   0  0
    8.7547    5.4305    0.0000 C   0  0
    8.0037    5.0003    0.0000 C   0  0
    7.2528    5.4305    0.0000 C   0  0
    6.5019    5.0003    0.0000 C   0  0
    5.7509    5.4305    0.0000 C   0  0
   13.2603    6.0430    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7509    6.0430    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170016

> <Synonyms>
LMFA01170016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170016

> <Canonical_Smiles>
CC(CCCCCCCCCC(=O)O)CC(=O)O

> <MMDid>
21950

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   14.7618    6.0429    0.0000 C   0  0
   15.5069    5.6125    0.0000 O   0  0
   14.7618    6.7318    0.0000 O   0  0
   14.0112    5.6125    0.0000 C   0  0
   13.2602    6.0427    0.0000 C   0  0
   12.5093    5.6125    0.0000 C   0  0
   11.7584    6.0427    0.0000 C   0  0
   11.0074    5.6125    0.0000 C   0  0
   10.2565    6.0427    0.0000 C   0  0
    9.5056    5.6125    0.0000 C   0  0
    8.7546    6.0427    0.0000 C   0  0
    8.0037    5.6125    0.0000 C   0  0
    7.2528    6.0427    0.0000 C   0  0
    6.5019    5.6125    0.0000 C   0  0
    5.7509    6.0427    0.0000 C   0  0
   12.5093    5.0000    0.0000 C   0  0
    5.0000    5.6122    0.0000 O   0  0
    5.7509    6.6552    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170017

> <Synonyms>
LMFA01170017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170017

> <Canonical_Smiles>
CC(CCCCCCCCC(=O)O)CCC(=O)O

> <MMDid>
21951

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.4842    6.0400    0.0000 C   0  0
   16.2273    5.6109    0.0000 O   0  0
   15.4842    6.7271    0.0000 O   0  0
   14.7356    5.6109    0.0000 C   0  0
   13.9867    6.0399    0.0000 C   0  0
   13.2378    5.6109    0.0000 C   0  0
   12.4889    6.0399    0.0000 C   0  0
   11.7400    5.6109    0.0000 C   0  0
   10.9911    6.0399    0.0000 C   0  0
   10.2422    5.6109    0.0000 C   0  0
    9.4934    6.0399    0.0000 C   0  0
    8.7445    5.6109    0.0000 C   0  0
    7.9956    6.0399    0.0000 C   0  0
    7.2467    5.6109    0.0000 C   0  0
    6.4978    6.0399    0.0000 C   0  0
    5.7489    5.6109    0.0000 C   0  0
   13.9867    6.6507    0.0000 C   0  0
    5.0000    6.0401    0.0000 O   0  0
    5.7489    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170019

> <Synonyms>
LMFA01170019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170019

> <Canonical_Smiles>
CC(CCCCCCCCCCC(=O)O)CC(=O)O

> <MMDid>
21952

> <Molecular_Formula>
C15H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.19876

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.4842    6.0400    0.0000 C   0  0
   16.2273    5.6109    0.0000 O   0  0
   15.4842    6.7271    0.0000 O   0  0
   14.7356    5.6109    0.0000 C   0  0
   13.9867    6.0399    0.0000 C   0  0
   13.2378    5.6109    0.0000 C   0  0
   12.4889    6.0399    0.0000 C   0  0
   11.7400    5.6109    0.0000 C   0  0
   10.9911    6.0399    0.0000 C   0  0
   10.2422    5.6109    0.0000 C   0  0
    9.4934    6.0399    0.0000 C   0  0
    8.7445    5.6109    0.0000 C   0  0
    7.9956    6.0399    0.0000 C   0  0
    7.2467    5.6109    0.0000 C   0  0
    6.4978    6.0399    0.0000 C   0  0
    5.7489    5.6109    0.0000 C   0  0
   12.4889    6.6507    0.0000 C   0  0
    5.0000    6.0401    0.0000 O   0  0
    5.7489    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170020

> <Synonyms>
LMFA01170020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170020

> <Canonical_Smiles>
CC(CCCCCCCCC(=O)O)CCCC(=O)O

> <MMDid>
21953

> <Molecular_Formula>
C15H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.19876

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   16.0454    5.4223    0.0000 C   0  0
   16.7761    5.0003    0.0000 O   0  0
   16.0454    6.0979    0.0000 O   0  0
   15.3094    5.0003    0.0000 C   0  0
   14.5730    5.4222    0.0000 C   0  0
   13.8366    5.0003    0.0000 C   0  0
   13.1002    5.4222    0.0000 C   0  0
   12.3638    5.0003    0.0000 C   0  0
   11.6274    5.4222    0.0000 C   0  0
   10.8911    5.0003    0.0000 C   0  0
   10.1547    5.4222    0.0000 C   0  0
    9.4183    5.0003    0.0000 C   0  0
    8.6819    5.4222    0.0000 C   0  0
    7.9455    5.0003    0.0000 C   0  0
    7.2091    5.4222    0.0000 C   0  0
    6.4728    5.0003    0.0000 C   0  0
    5.7364    5.4222    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7364    6.0228    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170021

> <Synonyms>
LMFA01170021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170021

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCC(=O)O

> <MMDid>
21954

> <Molecular_Formula>
C15H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.19876

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9268    6.0352    0.0000 C   0  0
   17.6665    5.6081    0.0000 O   0  0
   16.9268    6.7192    0.0000 O   0  0
   16.1817    5.6081    0.0000 C   0  0
   15.4362    6.0351    0.0000 C   0  0
   14.6908    5.6081    0.0000 C   0  0
   13.9454    6.0351    0.0000 C   0  0
   13.1999    5.6081    0.0000 C   0  0
   12.4545    6.0351    0.0000 C   0  0
   11.7090    5.6081    0.0000 C   0  0
   10.9636    6.0351    0.0000 C   0  0
   10.2181    5.6081    0.0000 C   0  0
    9.4727    6.0351    0.0000 C   0  0
    8.7272    5.6081    0.0000 C   0  0
    7.9818    6.0351    0.0000 C   0  0
    7.2363    5.6081    0.0000 C   0  0
    6.4909    6.0351    0.0000 C   0  0
    5.7454    5.6081    0.0000 C   0  0
   16.1817    5.0000    0.0000 C   0  0
    5.0000    6.0353    0.0000 O   0  0
    5.7454    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170023

> <Synonyms>
LMFA01170023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170023

> <Canonical_Smiles>
CC(CCCCCCCCCCCCCC(=O)O)C(=O)O

> <MMDid>
21955

> <Molecular_Formula>
C17H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9269    6.0352    0.0000 C   0  0
   17.6666    5.6081    0.0000 O   0  0
   16.9269    6.7192    0.0000 O   0  0
   16.1818    5.6081    0.0000 C   0  0
   15.4363    6.0351    0.0000 C   0  0
   14.6909    5.6081    0.0000 C   0  0
   13.9454    6.0351    0.0000 C   0  0
   13.2000    5.6081    0.0000 C   0  0
   12.4545    6.0351    0.0000 C   0  0
   11.7091    5.6081    0.0000 C   0  0
   10.9636    6.0351    0.0000 C   0  0
   10.2182    5.6081    0.0000 C   0  0
    9.4727    6.0351    0.0000 C   0  0
    8.7273    5.6081    0.0000 C   0  0
    7.9818    6.0351    0.0000 C   0  0
    7.2364    5.6081    0.0000 C   0  0
    6.4909    6.0351    0.0000 C   0  0
    5.7455    5.6081    0.0000 C   0  0
   15.4363    6.6431    0.0000 C   0  0
    5.0000    6.0353    0.0000 O   0  0
    5.7455    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170024

> <Synonyms>
LMFA01170024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170024

> <Canonical_Smiles>
CC(CCCCCCCCCCCCC(=O)O)CC(=O)O

> <MMDid>
21956

> <Molecular_Formula>
C17H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9268    6.0352    0.0000 C   0  0
   17.6665    5.6081    0.0000 O   0  0
   16.9268    6.7192    0.0000 O   0  0
   16.1817    5.6081    0.0000 C   0  0
   15.4362    6.0351    0.0000 C   0  0
   14.6908    5.6081    0.0000 C   0  0
   13.9454    6.0351    0.0000 C   0  0
   13.1999    5.6081    0.0000 C   0  0
   12.4545    6.0351    0.0000 C   0  0
   11.7090    5.6081    0.0000 C   0  0
   10.9636    6.0351    0.0000 C   0  0
   10.2181    5.6081    0.0000 C   0  0
    9.4727    6.0351    0.0000 C   0  0
    8.7272    5.6081    0.0000 C   0  0
    7.9818    6.0351    0.0000 C   0  0
    7.2363    5.6081    0.0000 C   0  0
    6.4909    6.0351    0.0000 C   0  0
    5.7454    5.6081    0.0000 C   0  0
   14.6908    5.0000    0.0000 C   0  0
    5.0000    6.0353    0.0000 O   0  0
    5.7454    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170025

> <Synonyms>
LMFA01170025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170025

> <Canonical_Smiles>
CC(CCCCCCCCCCCC(=O)O)CCC(=O)O

> <MMDid>
21957

> <Molecular_Formula>
C17H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9269    6.0352    0.0000 C   0  0
   17.6666    5.6081    0.0000 O   0  0
   16.9269    6.7192    0.0000 O   0  0
   16.1818    5.6081    0.0000 C   0  0
   15.4363    6.0351    0.0000 C   0  0
   14.6909    5.6081    0.0000 C   0  0
   13.9454    6.0351    0.0000 C   0  0
   13.2000    5.6081    0.0000 C   0  0
   12.4545    6.0351    0.0000 C   0  0
   11.7091    5.6081    0.0000 C   0  0
   10.9636    6.0351    0.0000 C   0  0
   10.2182    5.6081    0.0000 C   0  0
    9.4727    6.0351    0.0000 C   0  0
    8.7273    5.6081    0.0000 C   0  0
    7.9818    6.0351    0.0000 C   0  0
    7.2364    5.6081    0.0000 C   0  0
    6.4909    6.0351    0.0000 C   0  0
    5.7455    5.6081    0.0000 C   0  0
   13.9454    6.6431    0.0000 C   0  0
    5.0000    6.0353    0.0000 O   0  0
    5.7455    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  7 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170026

> <Synonyms>
LMFA01170026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170026

> <Canonical_Smiles>
CC(CCCCCCCCCCC(=O)O)CCCC(=O)O

> <MMDid>
21958

> <Molecular_Formula>
C17H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9268    6.0352    0.0000 C   0  0
   17.6665    5.6081    0.0000 O   0  0
   16.9268    6.7192    0.0000 O   0  0
   16.1817    5.6081    0.0000 C   0  0
   15.4362    6.0351    0.0000 C   0  0
   14.6908    5.6081    0.0000 C   0  0
   13.9454    6.0351    0.0000 C   0  0
   13.1999    5.6081    0.0000 C   0  0
   12.4545    6.0351    0.0000 C   0  0
   11.7090    5.6081    0.0000 C   0  0
   10.9636    6.0351    0.0000 C   0  0
   10.2181    5.6081    0.0000 C   0  0
    9.4727    6.0351    0.0000 C   0  0
    8.7272    5.6081    0.0000 C   0  0
    7.9818    6.0351    0.0000 C   0  0
    7.2363    5.6081    0.0000 C   0  0
    6.4909    6.0351    0.0000 C   0  0
    5.7454    5.6081    0.0000 C   0  0
   11.7090    5.0000    0.0000 C   0  0
    5.0000    6.0353    0.0000 O   0  0
    5.7454    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170027

> <Synonyms>
LMFA01170027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170027

> <Canonical_Smiles>
CC(CCCCCCCC(=O)O)CCCCCCC(=O)O

> <MMDid>
21959

> <Molecular_Formula>
C17H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    5.4211    0.0000 C   0  0
   18.2109    5.0003    0.0000 O   0  0
   17.4824    6.0948    0.0000 O   0  0
   16.7484    5.0003    0.0000 C   0  0
   16.0141    5.4210    0.0000 C   0  0
   15.2799    5.0003    0.0000 C   0  0
   14.5456    5.4210    0.0000 C   0  0
   13.8113    5.0003    0.0000 C   0  0
   13.0770    5.4210    0.0000 C   0  0
   12.3428    5.0003    0.0000 C   0  0
   11.6085    5.4210    0.0000 C   0  0
   10.8742    5.0003    0.0000 C   0  0
   10.1399    5.4210    0.0000 C   0  0
    9.4057    5.0003    0.0000 C   0  0
    8.6714    5.4210    0.0000 C   0  0
    7.9371    5.0003    0.0000 C   0  0
    7.2028    5.4210    0.0000 C   0  0
    6.4686    5.0003    0.0000 C   0  0
    5.7343    5.4210    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7343    6.0198    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170028

> <Synonyms>
LMFA01170028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170028

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21960

> <Molecular_Formula>
C17H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   18.5238    6.0434    0.0000 C   0  0
   19.2693    5.6129    0.0000 O   0  0
   18.5238    6.7328    0.0000 O   0  0
   17.7728    5.6129    0.0000 C   0  0
   17.0214    6.0433    0.0000 C   0  0
   16.2701    5.6129    0.0000 C   0  0
   15.5187    6.0433    0.0000 C   0  0
   14.7674    5.6129    0.0000 C   0  0
   14.0161    6.0433    0.0000 C   0  0
   13.2647    5.6129    0.0000 C   0  0
   12.5134    6.0433    0.0000 C   0  0
   11.7620    5.6129    0.0000 C   0  0
   11.0107    6.0433    0.0000 C   0  0
   10.2594    5.6129    0.0000 C   0  0
    9.5080    6.0433    0.0000 C   0  0
    8.7567    5.6129    0.0000 C   0  0
    8.0054    6.0433    0.0000 C   0  0
    7.2540    5.6129    0.0000 C   0  0
    6.5027    6.0433    0.0000 C   0  0
    5.7513    5.6129    0.0000 C   0  0
   12.5134    6.6561    0.0000 O   0  0
   11.7620    5.0000    0.0000 O   0  0
    5.0000    6.0435    0.0000 O   0  0
    5.7513    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 12 22  1  0
 20 23  1  0
 20 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170030

> <Synonyms>
LMFA01170030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170030

> <Canonical_Smiles>
OC(CCCCCCCC(=O)O)C(O)CCCCCCCC(=O)O

> <MMDid>
21961

> <Molecular_Formula>
C18H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.23554

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   13.9691    5.4286    0.0000 C   0  0
   14.7108    5.0003    0.0000 O   0  0
   13.9691    6.1144    0.0000 O   0  0
   13.2220    5.0003    0.0000 C   0  0
   12.4746    5.0003    0.0000 C   0  0
   11.7271    5.4285    0.0000 C   0  0
   10.9796    5.0003    0.0000 C   0  0
   10.2322    5.4285    0.0000 C   0  0
    9.4847    5.0003    0.0000 C   0  0
    8.7373    5.4285    0.0000 C   0  0
    7.9898    5.0003    0.0000 C   0  0
    7.2424    5.4285    0.0000 C   0  0
    6.4949    5.0003    0.0000 C   0  0
    5.7475    5.4285    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7475    6.0381    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170033

> <Synonyms>
LMFA01170033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170033

> <Canonical_Smiles>
OC(=O)CCCCCCCC\C=C/C(=O)O

> <MMDid>
21962

> <Molecular_Formula>
C12H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.13616

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.9886    6.0408    0.0000 C   0  0
   20.7322    5.6113    0.0000 O   0  0
   19.9886    6.7284    0.0000 O   0  0
   19.2395    5.6113    0.0000 C   0  0
   18.4900    6.0407    0.0000 C   0  0
   17.7406    5.6113    0.0000 C   0  0
   16.9911    6.0407    0.0000 C   0  0
   16.2417    6.0407    0.0000 C   0  0
   15.4922    5.6113    0.0000 C   0  0
   14.7428    6.0407    0.0000 C   0  0
   13.9934    6.0407    0.0000 C   0  0
   13.2439    5.6113    0.0000 C   0  0
   12.4945    6.0407    0.0000 C   0  0
   11.7450    6.0407    0.0000 C   0  0
   10.9956    5.6113    0.0000 C   0  0
   10.2461    6.0407    0.0000 C   0  0
    9.4967    6.0407    0.0000 C   0  0
    8.7472    5.6113    0.0000 C   0  0
    7.9978    6.0407    0.0000 C   0  0
    7.2483    5.6113    0.0000 C   0  0
    6.4989    6.0407    0.0000 C   0  0
    5.7494    5.6113    0.0000 C   0  0
    5.0000    6.0409    0.0000 O   0  0
    5.7494    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170034

> <Synonyms>
LMFA01170034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170034

> <Canonical_Smiles>
OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
21963

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.6360    6.0163    0.0000 C   0  0
   20.3621    5.5969    0.0000 O   0  0
   19.6360    6.6877    0.0000 O   0  0
   18.9045    5.5969    0.0000 C   0  0
   18.1727    6.0162    0.0000 C   0  0
   17.4409    5.5969    0.0000 C   0  0
   16.7091    6.0162    0.0000 C   0  0
   15.9772    5.5969    0.0000 C   0  0
   15.2454    6.0162    0.0000 C   0  0
   14.5136    5.5969    0.0000 C   0  0
   13.7818    6.0162    0.0000 C   0  0
   13.0500    5.5969    0.0000 C   0  0
   12.3182    6.0162    0.0000 C   0  0
   11.5863    5.5969    0.0000 C   0  0
   10.8545    6.0162    0.0000 C   0  0
   10.1227    5.5969    0.0000 C   0  0
    9.3909    6.0162    0.0000 C   0  0
    8.6591    5.5969    0.0000 C   0  0
    7.9273    6.0162    0.0000 C   0  0
    7.1954    5.5969    0.0000 C   0  0
    6.4636    6.0162    0.0000 C   0  0
    5.7318    5.5969    0.0000 C   0  0
    5.0000    6.0164    0.0000 O   0  0
    5.7318    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170035

> <Synonyms>
LMFA01170035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170035

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21964

> <Molecular_Formula>
C20H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.27701

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.3536    5.4193    0.0000 C   0  0
   21.0790    5.0003    0.0000 O   0  0
   20.3536    6.0901    0.0000 O   0  0
   19.6228    5.0003    0.0000 C   0  0
   18.8916    5.4192    0.0000 C   0  0
   18.1605    5.0003    0.0000 C   0  0
   17.4293    5.4192    0.0000 C   0  0
   16.6982    5.0003    0.0000 C   0  0
   15.9671    5.4192    0.0000 C   0  0
   15.2359    5.0003    0.0000 C   0  0
   14.5048    5.4192    0.0000 C   0  0
   13.7737    5.0003    0.0000 C   0  0
   13.0425    5.4192    0.0000 C   0  0
   12.3114    5.0003    0.0000 C   0  0
   11.5802    5.4192    0.0000 C   0  0
   10.8491    5.0003    0.0000 C   0  0
   10.1180    5.4192    0.0000 C   0  0
    9.3868    5.0003    0.0000 C   0  0
    8.6557    5.4192    0.0000 C   0  0
    7.9246    5.0003    0.0000 C   0  0
    7.1934    5.4192    0.0000 C   0  0
    6.4623    5.0003    0.0000 C   0  0
    5.7311    5.4192    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7311    6.0155    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170036

> <Synonyms>
LMFA01170036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170036

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21965

> <Molecular_Formula>
C21H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.29266

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   21.0709    6.0145    0.0000 C   0  0
   21.7958    5.5959    0.0000 O   0  0
   21.0709    6.6847    0.0000 O   0  0
   20.3407    5.5959    0.0000 C   0  0
   19.6102    6.0144    0.0000 C   0  0
   18.8797    5.5959    0.0000 C   0  0
   18.1492    6.0144    0.0000 C   0  0
   17.4187    5.5959    0.0000 C   0  0
   16.6882    6.0144    0.0000 C   0  0
   15.9577    5.5959    0.0000 C   0  0
   15.2272    6.0144    0.0000 C   0  0
   14.4966    5.5959    0.0000 C   0  0
   13.7661    6.0144    0.0000 C   0  0
   13.0356    5.5959    0.0000 C   0  0
   12.3051    6.0144    0.0000 C   0  0
   11.5746    5.5959    0.0000 C   0  0
   10.8441    6.0144    0.0000 C   0  0
   10.1136    5.5959    0.0000 C   0  0
    9.3831    6.0144    0.0000 C   0  0
    8.6526    5.5959    0.0000 C   0  0
    7.9220    6.0144    0.0000 C   0  0
    7.1915    5.5959    0.0000 C   0  0
    6.4610    6.0144    0.0000 C   0  0
    5.7305    5.5959    0.0000 C   0  0
    5.0000    6.0146    0.0000 O   0  0
    5.7305    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170037

> <Synonyms>
LMFA01170037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170037

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21966

> <Molecular_Formula>
C22H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.30831

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   21.7883    5.4186    0.0000 C   0  0
   22.5125    5.0003    0.0000 O   0  0
   21.7883    6.0883    0.0000 O   0  0
   21.0586    5.0003    0.0000 C   0  0
   20.3287    5.4185    0.0000 C   0  0
   19.5988    5.0003    0.0000 C   0  0
   18.8688    5.4185    0.0000 C   0  0
   18.1389    5.0003    0.0000 C   0  0
   17.4089    5.4185    0.0000 C   0  0
   16.6790    5.0003    0.0000 C   0  0
   15.9491    5.4185    0.0000 C   0  0
   15.2191    5.0003    0.0000 C   0  0
   14.4892    5.4185    0.0000 C   0  0
   13.7593    5.0003    0.0000 C   0  0
   13.0293    5.4185    0.0000 C   0  0
   12.2994    5.0003    0.0000 C   0  0
   11.5694    5.4185    0.0000 C   0  0
   10.8395    5.0003    0.0000 C   0  0
   10.1096    5.4185    0.0000 C   0  0
    9.3796    5.0003    0.0000 C   0  0
    8.6497    5.4185    0.0000 C   0  0
    7.9198    5.0003    0.0000 C   0  0
    7.1898    5.4185    0.0000 C   0  0
    6.4599    5.0003    0.0000 C   0  0
    5.7299    5.4185    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7299    6.0138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170038

> <Synonyms>
LMFA01170038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170038

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21967

> <Molecular_Formula>
C23H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.32396

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   22.5054    6.0130    0.0000 C   0  0
   23.2291    5.5950    0.0000 O   0  0
   22.5054    6.6822    0.0000 O   0  0
   21.7763    5.5950    0.0000 C   0  0
   21.0469    6.0129    0.0000 C   0  0
   20.3175    5.5950    0.0000 C   0  0
   19.5881    6.0129    0.0000 C   0  0
   18.8587    5.5950    0.0000 C   0  0
   18.1293    6.0129    0.0000 C   0  0
   17.3999    5.5950    0.0000 C   0  0
   16.6705    6.0129    0.0000 C   0  0
   15.9411    5.5950    0.0000 C   0  0
   15.2117    6.0129    0.0000 C   0  0
   14.4823    5.5950    0.0000 C   0  0
   13.7529    6.0129    0.0000 C   0  0
   13.0234    5.5950    0.0000 C   0  0
   12.2940    6.0129    0.0000 C   0  0
   11.5646    5.5950    0.0000 C   0  0
   10.8352    6.0129    0.0000 C   0  0
   10.1058    5.5950    0.0000 C   0  0
    9.3764    6.0129    0.0000 C   0  0
    8.6470    5.5950    0.0000 C   0  0
    7.9176    6.0129    0.0000 C   0  0
    7.1882    5.5950    0.0000 C   0  0
    6.4588    6.0129    0.0000 C   0  0
    5.7294    5.5950    0.0000 C   0  0
    5.0000    6.0131    0.0000 O   0  0
    5.7294    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170039

> <Synonyms>
LMFA01170039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170039

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21968

> <Molecular_Formula>
C24H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.33961

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   23.9395    6.0116    0.0000 C   0  0
   24.6622    5.5942    0.0000 O   0  0
   23.9395    6.6800    0.0000 O   0  0
   23.2113    5.5942    0.0000 C   0  0
   22.4829    6.0115    0.0000 C   0  0
   21.7544    5.5942    0.0000 C   0  0
   21.0260    6.0115    0.0000 C   0  0
   20.2975    5.5942    0.0000 C   0  0
   19.5690    6.0115    0.0000 C   0  0
   18.8406    5.5942    0.0000 C   0  0
   18.1121    6.0115    0.0000 C   0  0
   17.3837    5.5942    0.0000 C   0  0
   16.6552    6.0115    0.0000 C   0  0
   15.9268    5.5942    0.0000 C   0  0
   15.1983    6.0115    0.0000 C   0  0
   14.4699    5.5942    0.0000 C   0  0
   13.7414    6.0115    0.0000 C   0  0
   13.0130    5.5942    0.0000 C   0  0
   12.2845    6.0115    0.0000 C   0  0
   11.5561    5.5942    0.0000 C   0  0
   10.8276    6.0115    0.0000 C   0  0
   10.0992    5.5942    0.0000 C   0  0
    9.3707    6.0115    0.0000 C   0  0
    8.6423    5.5942    0.0000 C   0  0
    7.9138    6.0115    0.0000 C   0  0
    7.1854    5.5942    0.0000 C   0  0
    6.4569    6.0115    0.0000 C   0  0
    5.7285    5.5942    0.0000 C   0  0
    5.0000    6.0117    0.0000 O   0  0
    5.7285    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170040

> <Synonyms>
LMFA01170040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170040

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21969

> <Molecular_Formula>
C26H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.37091

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   24.3597    5.8962    0.0000 C   0  0
   25.0000    5.5264    0.0000 O   0  0
   24.3597    6.4883    0.0000 O   0  0
   23.7146    5.5264    0.0000 C   0  0
   23.0693    5.8961    0.0000 C   0  0
   22.4240    5.5264    0.0000 C   0  0
   21.7786    5.8961    0.0000 C   0  0
   21.1333    5.5264    0.0000 C   0  0
   20.4880    5.8961    0.0000 C   0  0
   19.8426    5.5264    0.0000 C   0  0
   19.1973    5.8961    0.0000 C   0  0
   18.5520    5.5264    0.0000 C   0  0
   17.9066    5.8961    0.0000 C   0  0
   17.2613    5.5264    0.0000 C   0  0
   16.6160    5.8961    0.0000 C   0  0
   15.9706    5.5264    0.0000 C   0  0
   15.3253    5.8961    0.0000 C   0  0
   14.6800    5.5264    0.0000 C   0  0
   14.0346    5.8961    0.0000 C   0  0
   13.3893    5.5264    0.0000 C   0  0
   12.7440    5.8961    0.0000 C   0  0
   12.0987    5.5264    0.0000 C   0  0
   11.4533    5.8961    0.0000 C   0  0
   10.8080    5.5264    0.0000 C   0  0
   10.1627    5.8961    0.0000 C   0  0
    9.5173    5.5264    0.0000 C   0  0
    8.8720    5.8961    0.0000 C   0  0
    8.2267    5.5264    0.0000 C   0  0
    7.5813    5.8961    0.0000 C   0  0
    6.9360    5.5264    0.0000 C   0  0
    6.2907    5.8961    0.0000 C   0  0
    5.6453    5.5264    0.0000 C   0  0
    5.0000    5.8963    0.0000 O   0  0
    5.6453    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170042

> <Synonyms>
LMFA01170042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170042

> <Canonical_Smiles>
OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
21970

> <Molecular_Formula>
C30H58O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.43351

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.4457    6.0341    0.0000 C   0  0
   13.1845    5.6074    0.0000 O   0  0
   12.4457    6.7172    0.0000 O   0  0
   11.7014    5.6074    0.0000 C   0  0
   10.9568    6.0340    0.0000 C   0  0
   10.2122    5.6074    0.0000 C   0  0
    9.4676    6.0340    0.0000 C   0  0
    8.7230    5.6074    0.0000 C   0  0
    7.9784    6.0340    0.0000 C   0  0
    7.2338    5.6074    0.0000 C   0  0
    6.4892    6.0340    0.0000 C   0  0
    5.7446    5.6074    0.0000 C   0  0
    5.0000    6.0342    0.0000 O   0  0
    5.7446    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170044

> <Synonyms>
LMFA01170044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170044

> <Canonical_Smiles>
OC(=O)CCCC\C=C\CCC(=O)O

> <MMDid>
21971

> <Molecular_Formula>
C10H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.10486

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.5254    5.4316    0.0000 C   0  0
   13.2721    5.0003    0.0000 O   0  0
   12.5254    6.1221    0.0000 O   0  0
   11.7731    5.0003    0.0000 C   0  0
   11.0205    5.4315    0.0000 C   0  0
   10.2680    5.0003    0.0000 C   0  0
    9.5154    5.0003    0.0000 C   0  0
    8.7628    5.4315    0.0000 C   0  0
    8.0103    5.0003    0.0000 C   0  0
    7.2577    5.4315    0.0000 C   0  0
    6.5051    5.0003    0.0000 C   0  0
    5.7526    5.4315    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7526    6.0452    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170045

> <Synonyms>
LMFA01170045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170045

> <Canonical_Smiles>
OC(=O)CCCC\C=C/CCC(=O)O

> <MMDid>
21972

> <Molecular_Formula>
C10H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.10486

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    9.6653    6.0799    0.0000 C   0  0
   10.4369    5.6343    0.0000 O   0  0
    9.6653    6.7934    0.0000 O   0  0
    8.8880    5.6343    0.0000 C   0  0  2  0  0  0
    8.1104    6.0798    0.0000 C   0  0
    7.3328    5.6343    0.0000 C   0  0
    6.5552    6.0798    0.0000 C   0  0
    5.7776    5.6343    0.0000 C   0  0
    8.8880    5.0000    0.0000 O   0  0
    5.0000    6.0800    0.0000 O   0  0
    5.7776    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  1
  8 10  1  0
  8 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170050

> <Synonyms>
LMFA01170050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170050

> <Canonical_Smiles>
O[C@@H](CCCC(=O)O)C(=O)O

> <MMDid>
21973

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4824    5.4211    0.0000 C   0  0
   18.2109    5.0003    0.0000 O   0  0
   17.4824    6.0948    0.0000 O   0  0
   16.7484    5.0003    0.0000 C   0  0
   16.0141    5.4210    0.0000 C   0  0
   15.2799    5.0003    0.0000 C   0  0
   14.5456    5.4210    0.0000 C   0  0
   13.8113    5.0003    0.0000 C   0  0
   13.0770    5.4210    0.0000 C   0  0
   12.3428    5.0003    0.0000 C   0  0
   11.6085    5.4210    0.0000 C   0  0
   10.8742    5.0003    0.0000 C   0  0
   10.1399    5.4210    0.0000 C   0  0
    9.4057    5.0003    0.0000 C   0  0
    8.6714    5.4210    0.0000 C   0  0
    7.9371    5.0003    0.0000 C   0  0
    7.2028    5.4210    0.0000 C   0  0
    6.4686    5.0003    0.0000 C   0  0
    5.7343    5.4210    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7343    6.0198    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170053

> <Synonyms>
LMFA01170053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170053

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C\CCCCCCC(=O)O

> <MMDid>
21974

> <Molecular_Formula>
C17H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.21441

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.2862    5.4233    0.0000 C   0  0
   19.0186    5.0003    0.0000 O   0  0
   18.2862    6.1005    0.0000 O   0  0
   17.5484    5.0003    0.0000 C   0  0
   16.8103    5.4232    0.0000 C   0  0
   16.0721    5.0003    0.0000 C   0  0
   15.3340    5.4232    0.0000 C   0  0
   14.5958    5.0003    0.0000 C   0  0
   13.8577    5.4232    0.0000 C   0  0
   13.1196    5.0003    0.0000 C   0  0
   12.3814    5.4232    0.0000 C   0  0
   11.6433    5.4232    0.0000 C   0  0
   10.9051    5.0003    0.0000 C   0  0
   10.1670    5.4232    0.0000 C   0  0
    9.4288    5.0003    0.0000 C   0  0
    8.6907    5.4232    0.0000 C   0  0
    7.9526    5.0003    0.0000 C   0  0
    7.2144    5.4232    0.0000 C   0  0
    6.4763    5.0003    0.0000 C   0  0
    5.7381    5.4232    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    5.7381    6.0252    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170055

> <Synonyms>
LMFA01170055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170055

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C/CCCCCCCC(=O)O

> <MMDid>
21975

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   18.2004    6.0185    0.0000 C   0  0
   18.9281    5.5982    0.0000 O   0  0
   18.2004    6.6913    0.0000 O   0  0
   17.4674    5.5982    0.0000 C   0  0
   16.7340    6.0184    0.0000 C   0  0
   16.0006    5.5982    0.0000 C   0  0
   15.2672    6.0184    0.0000 C   0  0
   14.5339    5.5982    0.0000 C   0  0
   13.8005    6.0184    0.0000 C   0  0
   13.0671    5.5982    0.0000 C   0  0
   12.3337    6.0184    0.0000 C   0  0
   11.6004    5.5982    0.0000 C   0  0
   10.8670    6.0184    0.0000 C   0  0
   10.1336    5.5982    0.0000 C   0  0
    9.4002    6.0184    0.0000 C   0  0
    8.6669    5.5982    0.0000 C   0  0
    7.9335    6.0184    0.0000 C   0  0
    7.2001    5.5982    0.0000 C   0  0
    6.4667    6.0184    0.0000 C   0  0
    5.7334    5.5982    0.0000 C   0  0
    5.0000    6.0186    0.0000 O   0  0
    5.7334    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170056

> <Synonyms>
LMFA01170056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170056

> <Canonical_Smiles>
OC(=O)CCCCCCC\C=C\CCCCCCCC(=O)O

> <MMDid>
21976

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.9252    6.0372    0.0000 C   0  0
   17.6647    5.6101    0.0000 O   0  0
   16.9252    6.7211    0.0000 O   0  0
   16.1801    5.6101    0.0000 C   0  0
   15.4348    6.0372    0.0000 C   0  0
   14.6895    5.6101    0.0000 C   0  0
   13.9441    6.0372    0.0000 C   0  0
   13.1988    5.6101    0.0000 C   0  0
   12.4534    6.0372    0.0000 C   0  0
   11.7081    5.6101    0.0000 C   0  0
   10.9628    6.0372    0.0000 C   0  0
   10.2174    5.6101    0.0000 C   0  0
    9.4721    6.0372    0.0000 C   0  0
    8.7267    5.6101    0.0000 C   0  0
    7.9813    6.0372    0.0000 C   0  0
    7.2360    5.6101    0.0000 C   0  0
    6.4907    6.0372    0.0000 C   0  0
    5.7454    5.6101    0.0000 C   0  0
   10.9628    6.6450    0.0000 O   0  0
    5.0000    6.0374    0.0000 O   0  0
    5.7454    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170057

> <Synonyms>
LMFA01170057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170057

> <Canonical_Smiles>
OC(CCCCCCCC(=O)O)CCCCCCC(=O)O

> <MMDid>
21977

> <Molecular_Formula>
C16H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.209325

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   16.8286    6.1603    0.0000 C   0  0
   17.5622    5.7366    0.0000 O   0  0
   16.8286    6.8386    0.0000 O   0  0
   16.0896    5.7366    0.0000 C   0  0
   15.3503    6.1602    0.0000 C   0  0
   14.6110    5.7366    0.0000 C   0  0
   13.8717    6.1602    0.0000 C   0  0
   13.1324    5.7366    0.0000 C   0  0
   12.3931    6.1602    0.0000 C   0  0
   11.6538    5.7366    0.0000 C   0  0
   10.9145    6.1602    0.0000 C   0  0
   10.1751    5.7366    0.0000 C   0  0
    9.4359    6.1602    0.0000 C   0  0
    8.6965    5.7366    0.0000 C   0  0
    7.9572    6.1602    0.0000 C   0  0
    7.2179    5.7366    0.0000 C   0  0
    6.4786    6.1602    0.0000 C   0  0
    5.7393    5.7366    0.0000 C   0  0
    5.0000    6.1604    0.0000 O   0  0
    5.7393    5.1314    0.0000 O   0  0
   10.1751    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170058

> <Synonyms>
LMFA01170058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170058

> <Canonical_Smiles>
OC(CCCCCCCCC(=O)O)CCCCCC(=O)O

> <MMDid>
21978

> <Molecular_Formula>
C16H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.209325

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.2061    6.0375    0.0000 C   0  0
   16.9474    5.6094    0.0000 O   0  0
   16.2061    6.7230    0.0000 O   0  0
   15.4593    5.6094    0.0000 C   0  0
   14.7122    6.0374    0.0000 C   0  0
   13.9651    5.6094    0.0000 C   0  0
   13.2180    6.0374    0.0000 C   0  0
   12.4710    5.6094    0.0000 C   0  0
   11.7238    6.0374    0.0000 C   0  0
   10.9767    5.6094    0.0000 C   0  0
   10.2297    6.0374    0.0000 C   0  0
    9.4825    5.6094    0.0000 C   0  0
    8.7355    6.0374    0.0000 C   0  0
    7.9884    5.6094    0.0000 C   0  0
    7.2412    6.0374    0.0000 C   0  0
    6.4942    5.6094    0.0000 C   0  0
    5.7471    6.0374    0.0000 C   0  0
    5.0000    5.6094    0.0000 C   0  0
   10.2297    6.6467    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 18 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170059

> <Synonyms>
LMFA01170059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170059

> <Canonical_Smiles>
OC(CCCCCCCC(=O)O)CCCCCCC=O

> <MMDid>
21979

> <Molecular_Formula>
C16H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.21441

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   16.2023    6.0419    0.0000 C   0  0
   16.9433    5.6139    0.0000 O   0  0
   16.2023    6.7272    0.0000 O   0  0
   15.4557    5.6139    0.0000 C   0  0
   14.7089    6.0418    0.0000 C   0  0
   13.9621    5.6139    0.0000 C   0  0
   13.2152    6.0418    0.0000 C   0  0
   12.4684    5.6139    0.0000 C   0  0
   11.7215    6.0418    0.0000 C   0  0
   10.9747    5.6139    0.0000 C   0  0
   10.2279    6.0418    0.0000 C   0  0
    9.4810    5.6139    0.0000 C   0  0
    8.7342    6.0418    0.0000 C   0  0
    7.9873    5.6139    0.0000 C   0  0
    7.2405    6.0418    0.0000 C   0  0
    6.4937    5.6139    0.0000 C   0  0
    5.7468    6.0418    0.0000 C   0  0
    5.0000    5.6139    0.0000 C   0  0
    5.0000    5.0047    0.0000 O   0  0
    9.4810    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA01170060

> <Synonyms>
LMFA01170060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA01170060

> <Canonical_Smiles>
OC(CCCCCCCCC(=O)O)CCCCCC=O

> <MMDid>
21980

> <Molecular_Formula>
C16H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.21441

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.7027    5.4282    0.0000 C   0  0
   18.4441    5.0000    0.0000 O   0  0
   17.7027    6.1138    0.0000 O   0  0
   16.9558    5.0000    0.0000 C   0  0
   16.2085    5.4281    0.0000 C   0  0
   15.4613    5.0000    0.0000 C   0  0
   14.7140    5.4281    0.0000 C   0  0
   13.9668    5.0000    0.0000 C   0  0
   13.2196    5.4281    0.0000 C   0  0
   12.4724    5.0000    0.0000 C   0  0
   11.7251    5.4281    0.0000 C   0  0  1  0  0  0
   10.9779    5.4281    0.0000 C   0  0  1  0  0  0
   10.2306    5.0000    0.0000 C   0  0
    9.4834    5.4281    0.0000 C   0  0
    8.7362    5.0000    0.0000 C   0  0
    7.9889    5.4281    0.0000 C   0  0
    7.2417    5.0000    0.0000 C   0  0
    6.4945    5.4281    0.0000 C   0  0
    5.7472    5.0000    0.0000 C   0  0
    5.0000    5.4281    0.0000 C   0  0
   11.3515    5.9337    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000001

> <Synonyms>
LMFA02000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000001

> <Canonical_Smiles>
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O

> <MMDid>
21981

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.7027    5.4282    0.0000 C   0  0
   18.4441    5.0000    0.0000 O   0  0
   17.7027    6.1138    0.0000 O   0  0
   16.9557    5.0000    0.0000 C   0  0
   16.2085    5.4281    0.0000 C   0  0
   15.4612    5.0000    0.0000 C   0  0
   14.7141    5.4281    0.0000 C   0  0
   13.9668    5.0000    0.0000 C   0  0
   13.2196    5.4281    0.0000 C   0  0
   12.4723    5.0000    0.0000 C   0  0
   11.7251    5.4281    0.0000 C   0  0  2  0  0  0
   10.9779    5.4281    0.0000 C   0  0  2  0  0  0
   10.2306    5.0000    0.0000 C   0  0
    9.4834    5.4281    0.0000 C   0  0
    8.7362    5.0000    0.0000 C   0  0
    7.9890    5.4281    0.0000 C   0  0
    7.2417    5.0000    0.0000 C   0  0
    6.4945    5.4281    0.0000 C   0  0
    5.7472    5.0000    0.0000 C   0  0
    5.0000    5.4281    0.0000 C   0  0
   11.3515    5.9337    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
 12 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000002

> <Synonyms>
LMFA02000002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000002

> <Canonical_Smiles>
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O

> <MMDid>
21982

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   18.4062    5.4285    0.0000 C   0  0
   19.1480    5.0000    0.0000 O   0  0
   18.4062    6.1144    0.0000 O   0  0
   17.6588    5.0000    0.0000 C   0  0
   16.9111    5.4283    0.0000 C   0  0
   16.1635    5.0000    0.0000 C   0  0
   15.4159    5.4283    0.0000 C   0  0
   14.6682    5.0000    0.0000 C   0  0
   13.9206    5.4283    0.0000 C   0  0
   13.1729    5.0000    0.0000 C   0  0
   12.4253    5.4283    0.0000 C   0  0  2  0  0  0
   11.6776    5.4283    0.0000 C   0  0  2  0  0  0
   10.9300    5.0000    0.0000 C   0  0
   10.1823    5.4283    0.0000 C   0  0
    9.4347    5.0000    0.0000 C   0  0
    8.6871    5.4283    0.0000 C   0  0
    7.9394    5.0000    0.0000 C   0  0
    7.1918    5.4283    0.0000 C   0  0
    6.4441    5.0000    0.0000 C   0  0
    5.6965    5.4283    0.0000 C   0  0
   12.0515    5.9342    0.0000 O   0  0
    5.0000    5.0043    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
 12 21  1  6
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000003

> <Synonyms>
LMFA02000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000003

> <Canonical_Smiles>
OCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O

> <MMDid>
21983

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   18.4062    5.4285    0.0000 C   0  0
   19.1480    5.0000    0.0000 O   0  0
   18.4062    6.1144    0.0000 O   0  0
   17.6588    5.0000    0.0000 C   0  0
   16.9112    5.4283    0.0000 C   0  0
   16.1635    5.0000    0.0000 C   0  0
   15.4159    5.4283    0.0000 C   0  0
   14.6682    5.0000    0.0000 C   0  0
   13.9206    5.4283    0.0000 C   0  0
   13.1729    5.0000    0.0000 C   0  0
   12.4253    5.4283    0.0000 C   0  0  1  0  0  0
   11.6776    5.4283    0.0000 C   0  0  1  0  0  0
   10.9300    5.0000    0.0000 C   0  0
   10.1823    5.4283    0.0000 C   0  0
    9.4347    5.0000    0.0000 C   0  0
    8.6870    5.4283    0.0000 C   0  0
    7.9394    5.0000    0.0000 C   0  0
    7.1917    5.4283    0.0000 C   0  0
    6.4441    5.0000    0.0000 C   0  0
    5.6965    5.4283    0.0000 C   0  0
   12.0514    5.9342    0.0000 O   0  0
    5.0000    5.0043    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 21  1  1
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000004

> <Synonyms>
LMFA02000004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000004

> <Canonical_Smiles>
OCCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O

> <MMDid>
21984

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.3676    6.0314    0.0000 C   0  0
   19.1045    5.6058    0.0000 O   0  0
   18.3676    6.7127    0.0000 O   0  0
   17.6252    5.6058    0.0000 C   0  0
   16.8825    6.0313    0.0000 C   0  0
   16.1399    5.6058    0.0000 C   0  0
   15.3973    6.0313    0.0000 C   0  0
   14.6546    5.6058    0.0000 C   0  0
   13.9119    6.0313    0.0000 C   0  0
   13.1692    5.6058    0.0000 C   0  0
   12.4266    6.0313    0.0000 C   0  0  1  0  0  0
   11.6839    5.6058    0.0000 C   0  0  1  0  0  0
   10.9412    6.0313    0.0000 C   0  0
   10.1986    5.6058    0.0000 C   0  0
    9.4560    6.0313    0.0000 C   0  0
    8.7133    5.6058    0.0000 C   0  0
    7.9706    6.0313    0.0000 C   0  0
    7.2280    5.6058    0.0000 C   0  0
    6.4853    6.0313    0.0000 C   0  0
    5.7426    5.6058    0.0000 C   0  0
   12.4266    6.6369    0.0000 O   0  0
   11.6839    5.0000    0.0000 O   0  0
    5.0000    6.0315    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 22  1  6
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000005

> <Synonyms>
LMFA02000005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000005

> <Canonical_Smiles>
OCCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21985

> <Molecular_Formula>
C18H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.256275

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.3676    6.0314    0.0000 C   0  0
   19.1045    5.6058    0.0000 O   0  0
   18.3676    6.7127    0.0000 O   0  0
   17.6252    5.6058    0.0000 C   0  0
   16.8825    6.0313    0.0000 C   0  0
   16.1399    5.6058    0.0000 C   0  0
   15.3973    6.0313    0.0000 C   0  0
   14.6546    5.6058    0.0000 C   0  0
   13.9119    6.0313    0.0000 C   0  0
   13.1692    5.6058    0.0000 C   0  0
   12.4266    6.0313    0.0000 C   0  0  2  0  0  0
   11.6839    5.6058    0.0000 C   0  0  2  0  0  0
   10.9412    6.0313    0.0000 C   0  0
   10.1986    5.6058    0.0000 C   0  0
    9.4560    6.0313    0.0000 C   0  0
    8.7133    5.6058    0.0000 C   0  0
    7.9706    6.0313    0.0000 C   0  0
    7.2280    5.6058    0.0000 C   0  0
    6.4853    6.0313    0.0000 C   0  0
    5.7426    5.6058    0.0000 C   0  0
   12.4266    6.6369    0.0000 O   0  0
   11.6839    5.0000    0.0000 O   0  0
    5.0000    6.0315    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
 12 22  1  1
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000006

> <Synonyms>
LMFA02000006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000006

> <Canonical_Smiles>
OCCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21986

> <Molecular_Formula>
C18H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.256275

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6476    6.0332    0.0000 C   0  0
   18.3858    5.6069    0.0000 O   0  0
   17.6476    6.7158    0.0000 O   0  0
   16.9039    5.6069    0.0000 C   0  0
   16.1599    6.0331    0.0000 C   0  0
   15.4159    5.6069    0.0000 C   0  0
   14.6719    6.0331    0.0000 C   0  0
   13.9279    5.6069    0.0000 C   0  0
   13.1839    6.0331    0.0000 C   0  0
   12.4399    5.6069    0.0000 C   0  0
   11.6959    6.0331    0.0000 C   0  0  2  0  0  0
   10.9519    5.6069    0.0000 C   0  0  2  0  0  0
   10.2079    6.0331    0.0000 C   0  0
    9.4640    5.6069    0.0000 C   0  0
    8.7200    6.0331    0.0000 C   0  0
    7.9760    5.6069    0.0000 C   0  0
    7.2320    6.0331    0.0000 C   0  0
    6.4880    5.6069    0.0000 C   0  0
    5.7440    6.0331    0.0000 C   0  0
    5.0000    5.6069    0.0000 C   0  0
   11.6959    6.6398    0.0000 O   0  0
   10.9519    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
 12 22  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000007

> <Synonyms>
LMFA02000007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000007

> <Canonical_Smiles>
CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)O

> <MMDid>
21987

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6476    6.0332    0.0000 C   0  0
   18.3858    5.6069    0.0000 O   0  0
   17.6476    6.7158    0.0000 O   0  0
   16.9039    5.6069    0.0000 C   0  0
   16.1599    6.0331    0.0000 C   0  0
   15.4159    5.6069    0.0000 C   0  0
   14.6719    6.0331    0.0000 C   0  0
   13.9279    5.6069    0.0000 C   0  0
   13.1839    6.0331    0.0000 C   0  0
   12.4399    5.6069    0.0000 C   0  0
   11.6959    6.0331    0.0000 C   0  0  1  0  0  0
   10.9519    5.6069    0.0000 C   0  0  1  0  0  0
   10.2079    6.0331    0.0000 C   0  0
    9.4640    5.6069    0.0000 C   0  0
    8.7200    6.0331    0.0000 C   0  0
    7.9760    5.6069    0.0000 C   0  0
    7.2320    6.0331    0.0000 C   0  0
    6.4880    5.6069    0.0000 C   0  0
    5.7440    6.0331    0.0000 C   0  0
    5.0000    5.6069    0.0000 C   0  0
   11.6959    6.6398    0.0000 O   0  0
   10.9519    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 22  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000008

> <Synonyms>
LMFA02000008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000008

> <Canonical_Smiles>
CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21988

> <Molecular_Formula>
C18H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.26136

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.7311    6.0400    0.0000 C   0  0
   18.4742    5.6109    0.0000 O   0  0
   17.7311    6.7271    0.0000 O   0  0
   16.9825    5.6109    0.0000 C   0  0
   16.2336    6.0399    0.0000 C   0  0
   15.4847    5.6109    0.0000 C   0  0
   14.7358    6.0399    0.0000 C   0  0
   13.9869    5.6109    0.0000 C   0  0
   13.2380    6.0399    0.0000 C   0  0
   12.4891    5.6109    0.0000 C   0  0
   11.7402    6.0399    0.0000 C   0  0
   10.9913    5.6109    0.0000 C   0  0
   10.2423    6.0399    0.0000 C   0  0
    9.4935    5.6109    0.0000 C   0  0
    8.7445    5.6109    0.0000 C   0  0
    7.9956    6.0399    0.0000 C   0  0
    7.2467    5.6109    0.0000 C   0  0
    6.4978    6.0399    0.0000 C   0  0
    5.7489    5.6109    0.0000 C   0  0
    5.0000    6.0399    0.0000 C   0  0
   11.7402    6.6507    0.0000 O   0  0
   10.9913    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 12 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000009

> <Synonyms>
LMFA02000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000009

> <Canonical_Smiles>
CCCCC\C=C/CC(=O)C(O)CCCCCCCC(=O)O

> <MMDid>
21989

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   17.6715    5.7147    0.0000 C   0  0
   18.4111    5.2876    0.0000 O   0  0
   17.6715    6.3987    0.0000 O   0  0
   16.9264    5.2876    0.0000 C   0  0
   16.1810    5.7147    0.0000 C   0  0
   15.4356    5.2876    0.0000 C   0  0
   14.6902    5.7147    0.0000 C   0  0
   13.9448    5.2876    0.0000 C   0  0
   13.1994    5.7147    0.0000 C   0  0
   12.4540    5.2876    0.0000 C   0  0
   11.7086    5.7147    0.0000 C   0  0  1  0  0  0
   10.9632    5.2876    0.0000 C   0  0  1  0  0  0
   10.2178    5.7147    0.0000 C   0  0  2  0  0  0
    9.4724    5.2876    0.0000 C   0  0
    8.7270    5.2876    0.0000 C   0  0
    7.9816    5.7147    0.0000 C   0  0
    7.2362    5.2876    0.0000 C   0  0
    6.4908    5.7147    0.0000 C   0  0
    5.7454    5.2876    0.0000 C   0  0
    5.0000    5.7147    0.0000 C   0  0
   11.7086    6.3226    0.0000 O   0  0
   10.2178    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 13 22  1  6
 12 22  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000010

> <Synonyms>
LMFA02000010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000010

> <Canonical_Smiles>
CCCCC\C=C/[C@@H]1O[C@H]1[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21990

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   17.8832    6.0525    0.0000 C   0  0
   18.6351    5.6182    0.0000 O   0  0
   17.8832    6.7478    0.0000 O   0  0
   17.1257    5.6182    0.0000 C   0  0
   16.3678    6.0523    0.0000 C   0  0
   15.6100    5.6182    0.0000 C   0  0
   14.8521    6.0523    0.0000 C   0  0
   14.0942    5.6182    0.0000 C   0  0
   13.3364    6.0523    0.0000 C   0  0
   12.5785    5.6182    0.0000 C   0  0
   11.8207    6.0523    0.0000 C   0  0  1  0  0  0
   11.0628    5.6182    0.0000 C   0  0  1  0  0  0
   10.3049    6.0523    0.0000 C   0  0  1  0  0  0
    9.5471    5.6182    0.0000 C   0  0
    8.7893    5.6182    0.0000 C   0  0
    8.0314    6.0523    0.0000 C   0  0
    7.2736    5.6182    0.0000 C   0  0
    6.5157    6.0523    0.0000 C   0  0
    5.7579    5.6182    0.0000 C   0  0
    5.0000    6.0523    0.0000 C   0  0
   11.8207    6.6704    0.0000 O   0  0
   11.0628    5.0000    0.0000 O   0  0
   10.3049    6.6704    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 22  1  6
 13 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000011

> <Synonyms>
LMFA02000011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000011

> <Canonical_Smiles>
CCCCC\C=C/[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21991

> <Molecular_Formula>
C18H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.240625

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.7866    5.4310    0.0000 C   0  0
   18.5329    5.0000    0.0000 O   0  0
   17.7866    6.1212    0.0000 O   0  0
   17.0348    5.0000    0.0000 C   0  0
   16.2826    5.4310    0.0000 C   0  0
   15.5305    5.0000    0.0000 C   0  0
   14.7783    5.4310    0.0000 C   0  0
   14.0261    5.0000    0.0000 C   0  0
   13.2739    5.4310    0.0000 C   0  0
   12.5217    5.0000    0.0000 C   0  0
   11.7696    5.4310    0.0000 C   0  0  1  0  0  0
   11.0174    5.4310    0.0000 C   0  0
   10.2652    5.0000    0.0000 C   0  0
    9.5131    5.4310    0.0000 C   0  0
    8.7609    5.4310    0.0000 C   0  0
    8.0087    5.0000    0.0000 C   0  0
    7.2565    5.4310    0.0000 C   0  0
    6.5043    5.0000    0.0000 C   0  0
    5.7522    5.4310    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.3935    5.9399    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000015

> <Synonyms>
LMFA02000015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000015

> <Canonical_Smiles>
CCCCC\C=C/C=C/1\O[C@H]1CCCCCCCC(=O)O

> <MMDid>
21992

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.7311    6.0400    0.0000 C   0  0
   18.4742    5.6109    0.0000 O   0  0
   17.7311    6.7271    0.0000 O   0  0
   16.9825    5.6109    0.0000 C   0  0
   16.2336    6.0399    0.0000 C   0  0
   15.4847    5.6109    0.0000 C   0  0
   14.7358    6.0399    0.0000 C   0  0
   13.9869    5.6109    0.0000 C   0  0
   13.2380    6.0399    0.0000 C   0  0
   12.4891    5.6109    0.0000 C   0  0
   11.7402    6.0399    0.0000 C   0  0
   10.9913    6.0399    0.0000 C   0  0
   10.2423    5.6109    0.0000 C   0  0
    9.4935    6.0399    0.0000 C   0  0
    8.7445    5.6109    0.0000 C   0  0
    7.9956    6.0399    0.0000 C   0  0
    7.2467    5.6109    0.0000 C   0  0
    6.4978    6.0399    0.0000 C   0  0
    5.7489    5.6109    0.0000 C   0  0
    5.0000    6.0399    0.0000 C   0  0
    9.4935    6.6507    0.0000 O   0  0
    8.7445    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000017

> <Synonyms>
LMFA02000017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000017

> <Canonical_Smiles>
CCCCCC(O)C(=O)C\C=C/CCCCCCCC(=O)O

> <MMDid>
21993

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.6303    5.4257    0.0000 C   0  0
   18.3675    5.0000    0.0000 O   0  0
   17.6303    6.1075    0.0000 O   0  0
   16.8876    5.0000    0.0000 C   0  0
   16.1447    5.4257    0.0000 C   0  0
   15.4016    5.0000    0.0000 C   0  0
   14.6587    5.4257    0.0000 C   0  0
   13.9157    5.0000    0.0000 C   0  0
   13.1727    5.4257    0.0000 C   0  0
   12.4298    5.0000    0.0000 C   0  0
   11.6867    5.4257    0.0000 C   0  0  1  0  0  0
   10.9438    5.0000    0.0000 C   0  0
   10.2007    5.4257    0.0000 C   0  0
    9.4578    5.0000    0.0000 C   0  0
    8.7149    5.0000    0.0000 C   0  0
    7.9719    5.4257    0.0000 C   0  0
    7.2289    5.0000    0.0000 C   0  0
    6.4859    5.0000    0.0000 C   0  0
    5.7430    5.4257    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6867    6.0316    0.0000 O   0  0
   10.9452    6.4597    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000018

> <Synonyms>
LMFA02000018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000018

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(=O)O)OO

> <MMDid>
21994

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   17.6109    5.9272    0.0000 C   0  0
   18.3469    5.5021    0.0000 O   0  0
   17.6109    6.6078    0.0000 O   0  0
   16.8693    5.5021    0.0000 C   0  0
   16.1276    5.9271    0.0000 C   0  0
   15.3856    5.5021    0.0000 C   0  0
   14.6438    5.9271    0.0000 C   0  0
   13.9020    5.5021    0.0000 C   0  0
   13.1601    5.9271    0.0000 C   0  0
   12.4183    5.5021    0.0000 C   0  0
   11.6764    5.9271    0.0000 C   0  0  1  0  0  0
   10.9347    5.5021    0.0000 C   0  0  1  0  0  0
   10.1927    5.9271    0.0000 C   0  0  2  0  0  0
    9.4510    5.5021    0.0000 C   0  0
    8.7092    5.5021    0.0000 C   0  0
    7.9673    5.9271    0.0000 C   0  0
    7.2255    5.5021    0.0000 C   0  0
    6.4836    5.5021    0.0000 C   0  0
    5.7418    5.9271    0.0000 C   0  0
    5.0000    5.5021    0.0000 C   0  0
   11.6764    6.5321    0.0000 O   0  0
   10.3576    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 22  1  6
 13 22  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000019

> <Synonyms>
LMFA02000019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000019

> <Canonical_Smiles>
CC\C=C/C\C=C/[C@@H]1O[C@H]1[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21995

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   17.6753    6.1780    0.0000 C   0  0
   18.3854    5.7679    0.0000 O   0  0
   17.6753    6.8347    0.0000 O   0  0
   16.9598    5.7679    0.0000 C   0  0
   16.2441    6.1779    0.0000 C   0  0
   15.5283    5.7679    0.0000 C   0  0
   14.8127    6.1779    0.0000 C   0  0
   14.0969    5.7679    0.0000 C   0  0
   13.3811    6.1779    0.0000 C   0  0
   12.6655    5.7679    0.0000 C   0  0
   11.9497    6.1779    0.0000 C   0  0  1  0  0  0
   11.2340    5.7679    0.0000 C   0  0
   10.5182    6.1779    0.0000 C   0  0
    9.8025    5.7679    0.0000 C   0  0  2  0  0  0
   11.9497    6.7616    0.0000 O   0  0
    8.9656    5.7679    0.0000 C   0  0  1  0  0  0
    9.4089    5.0000    0.0000 O   0  0
    8.2828    6.1621    0.0000 C   0  0
    7.5347    5.7303    0.0000 C   0  0
    6.5696    5.7303    0.0000 C   0  0
    5.7963    6.1767    0.0000 C   0  0
    5.0000    5.7170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  1
 14 16  1  0
 16 17  1  1
 14 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000020

> <Synonyms>
LMFA02000020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000020

> <Canonical_Smiles>
CC\C=C/C[C@@H]1O[C@@H]1\C=C\[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21996

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   17.9656    6.0591    0.0000 C   0  0
   18.7223    5.6221    0.0000 O   0  0
   17.9656    6.7590    0.0000 O   0  0
   17.2031    5.6221    0.0000 C   0  0
   16.4405    6.0591    0.0000 C   0  0
   15.6777    5.6221    0.0000 C   0  0
   14.9151    6.0591    0.0000 C   0  0
   14.1524    5.6221    0.0000 C   0  0
   13.3896    6.0591    0.0000 C   0  0
   12.6270    5.6221    0.0000 C   0  0
   11.8642    6.0591    0.0000 C   0  0  1  0  0  0
   11.1016    5.6221    0.0000 C   0  0  1  0  0  0
   10.3388    6.0591    0.0000 C   0  0  1  0  0  0
    9.5762    5.6221    0.0000 C   0  0
    8.8135    5.6221    0.0000 C   0  0
    8.0507    6.0591    0.0000 C   0  0
    7.2880    5.6221    0.0000 C   0  0
    6.5253    5.6221    0.0000 C   0  0
    5.7627    6.0591    0.0000 C   0  0
    5.0000    5.6221    0.0000 C   0  0
   11.8642    6.6811    0.0000 O   0  0
   11.1016    5.0000    0.0000 O   0  0
   10.3388    6.6811    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 12 22  1  6
 13 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000021

> <Synonyms>
LMFA02000021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000021

> <Canonical_Smiles>
CC\C=C/C\C=C/[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21997

> <Molecular_Formula>
C18H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.224975

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   17.8830    6.0524    0.0000 C   0  0
   18.6349    5.6182    0.0000 O   0  0
   17.8830    6.7478    0.0000 O   0  0
   17.1254    5.6182    0.0000 C   0  0
   16.3677    6.0523    0.0000 C   0  0
   15.6097    5.6182    0.0000 C   0  0
   14.8519    6.0523    0.0000 C   0  0
   14.0941    5.6182    0.0000 C   0  0
   13.3362    6.0523    0.0000 C   0  0
   12.5784    5.6182    0.0000 C   0  0
   11.8205    6.0523    0.0000 C   0  0  1  0  0  0
   11.0627    5.6182    0.0000 C   0  0
   10.3048    6.0523    0.0000 C   0  0
    9.5470    5.6182    0.0000 C   0  0  1  0  0  0
    8.7892    6.0523    0.0000 C   0  0  2  0  0  0
    8.0313    5.6182    0.0000 C   0  0
    7.2735    6.0523    0.0000 C   0  0
    6.5156    6.0523    0.0000 C   0  0
    5.7578    5.6182    0.0000 C   0  0
    5.0000    6.0523    0.0000 C   0  0
   11.8205    6.6704    0.0000 O   0  0
    9.5470    5.0000    0.0000 O   0  0
    8.7892    6.6704    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
 14 22  1  6
 15 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000022

> <Synonyms>
LMFA02000022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000022

> <Canonical_Smiles>
CC\C=C/C[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21998

> <Molecular_Formula>
C18H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.224975

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6544    5.4266    0.0000 C   0  0
   18.3929    5.0000    0.0000 O   0  0
   17.6544    6.1096    0.0000 O   0  0
   16.9102    5.0000    0.0000 C   0  0
   16.1659    5.4265    0.0000 C   0  0
   15.4215    5.0000    0.0000 C   0  0
   14.6771    5.4265    0.0000 C   0  0
   13.9327    5.0000    0.0000 C   0  0
   13.1883    5.4265    0.0000 C   0  0
   12.4440    5.0000    0.0000 C   0  0
   11.6995    5.4265    0.0000 C   0  0  1  0  0  0
   10.9551    5.0000    0.0000 C   0  0
   10.2106    5.4265    0.0000 C   0  0
    9.4663    5.0000    0.0000 C   0  0
    8.7220    5.0000    0.0000 C   0  0
    7.9775    5.4265    0.0000 C   0  0
    7.2331    5.0000    0.0000 C   0  0
    6.4887    5.0000    0.0000 C   0  0
    5.7444    5.4265    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.6995    6.0335    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000024

> <Synonyms>
LMFA02000024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000024

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC(=O)O

> <MMDid>
21999

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6542    6.0338    0.0000 C   0  0
   18.3928    5.6072    0.0000 O   0  0
   17.6542    6.7167    0.0000 O   0  0
   16.9101    5.6072    0.0000 C   0  0
   16.1657    6.0337    0.0000 C   0  0
   15.4213    5.6072    0.0000 C   0  0
   14.6770    6.0337    0.0000 C   0  0
   13.9326    5.6072    0.0000 C   0  0
   13.1882    6.0337    0.0000 C   0  0
   12.4438    5.6072    0.0000 C   0  0
   11.6994    6.0337    0.0000 C   0  0
   10.9550    6.0337    0.0000 C   0  0
   10.2107    5.6072    0.0000 C   0  0
    9.4663    6.0337    0.0000 C   0  0
    8.7219    5.6072    0.0000 C   0  0
    7.9775    6.0337    0.0000 C   0  0
    7.2331    5.6072    0.0000 C   0  0
    6.4888    5.6072    0.0000 C   0  0
    5.7444    6.0337    0.0000 C   0  0
    5.0000    5.6072    0.0000 C   0  0
    8.7219    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 15 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000028

> <Synonyms>
LMFA02000028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000028

> <Canonical_Smiles>
CC\C=C/CC(=O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
22000

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   17.5161    6.0465    0.0000 C   0  0
   18.2467    5.6246    0.0000 O   0  0
   17.5161    6.7220    0.0000 O   0  0
   16.7802    5.6246    0.0000 C   0  0
   16.0439    6.0464    0.0000 C   0  0
   15.3077    5.6246    0.0000 C   0  0
   14.5714    6.0464    0.0000 C   0  0
   13.8351    5.6246    0.0000 C   0  0
   13.0989    6.0464    0.0000 C   0  0
   12.3626    5.6246    0.0000 C   0  0
   11.6263    6.0464    0.0000 C   0  0
   10.8901    6.0464    0.0000 C   0  0
   10.1538    5.6246    0.0000 C   0  0
    9.4176    6.0464    0.0000 C   0  0
    8.6813    5.6246    0.0000 C   0  0
    7.9450    6.0464    0.0000 C   0  0
    7.2088    5.6246    0.0000 C   0  0
    6.4725    6.0464    0.0000 C   0  0
    5.7363    5.6246    0.0000 C   0  0
    5.0000    6.0464    0.0000 C   0  0
    6.6361    5.1263    0.0000 O   0  0
    8.6754    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 18 21  1  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000030

> <Synonyms>
LMFA02000030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000030

> <Canonical_Smiles>
CCC1OC1CC(O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
22001

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   17.7113    6.5114    0.0000 C   0  0
   18.4532    6.0829    0.0000 O   0  0
   17.7113    7.1974    0.0000 O   0  0
   16.9638    6.0829    0.0000 C   0  0  1  0  0  0
   16.2161    6.5113    0.0000 C   0  0
   15.4684    6.0829    0.0000 C   0  0
   14.7206    6.5113    0.0000 C   0  0
   13.9729    6.0829    0.0000 C   0  0
   13.2251    6.5113    0.0000 C   0  0
   12.4774    6.0829    0.0000 C   0  0
   11.7297    6.5113    0.0000 C   0  0
   10.9819    6.5113    0.0000 C   0  0
   10.2342    6.0829    0.0000 C   0  0
    9.4864    6.5113    0.0000 C   0  0
    8.7387    6.5113    0.0000 C   0  0
    7.9910    6.0829    0.0000 C   0  0
    7.2432    6.5113    0.0000 C   0  0
    6.4955    6.5113    0.0000 C   0  0
    5.7477    6.0829    0.0000 C   0  0
    5.0000    6.5113    0.0000 C   0  0
    8.0637    6.9134    0.0000 O   0  0
   16.9687    5.4309    0.0000 O   0  0
   17.7150    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
  4 22  1  6
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000031

> <Synonyms>
LMFA02000031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000031

> <Canonical_Smiles>
CC\C=C/C\C(=C/C\C=C/CCCCCC[C@@H](OO)C(=O)O)\O

> <MMDid>
22002

> <Molecular_Formula>
C18H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.209325

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.7200    6.2968    0.0000 C   0  0
   18.4624    5.8680    0.0000 O   0  0
   17.7200    6.9832    0.0000 O   0  0
   16.9721    5.8680    0.0000 C   0  0
   16.2239    6.2967    0.0000 C   0  0
   15.4755    5.8680    0.0000 C   0  0
   14.7274    6.2967    0.0000 C   0  0
   13.9790    5.8680    0.0000 C   0  0
   13.2308    6.2967    0.0000 C   0  0
   12.4826    5.8680    0.0000 C   0  0
   11.7342    6.2967    0.0000 C   0  0
   10.9861    6.2967    0.0000 C   0  0
   10.2378    5.8680    0.0000 C   0  0
    9.4895    6.2967    0.0000 C   0  0
    8.7412    5.8680    0.0000 C   0  0  1  0  0  0
    7.9929    6.2967    0.0000 C   0  0
    7.2448    5.8680    0.0000 C   0  0
    6.4964    6.2967    0.0000 C   0  0
    5.7483    5.8680    0.0000 C   0  0
    5.0000    6.2967    0.0000 C   0  0
    8.7412    5.2576    0.0000 O   0  0
    9.3108    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  6
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000034

> <Synonyms>
LMFA02000034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000034

> <Canonical_Smiles>
CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
22003

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5677    6.0267    0.0000 C   0  0
   18.3013    5.6030    0.0000 O   0  0
   17.5677    6.7050    0.0000 O   0  0
   16.8287    5.6030    0.0000 C   0  0
   16.0894    6.0266    0.0000 C   0  0
   15.3501    5.6030    0.0000 C   0  0
   14.6108    6.0266    0.0000 C   0  0
   13.8715    5.6030    0.0000 C   0  0
   13.1322    6.0266    0.0000 C   0  0
   12.3929    5.6030    0.0000 C   0  0
   11.6537    6.0266    0.0000 C   0  0
   10.9144    6.0266    0.0000 C   0  0
   10.1751    5.6030    0.0000 C   0  0
    9.4358    6.0266    0.0000 C   0  0
    8.6965    5.6030    0.0000 C   0  0  1  0  0  0
    7.9572    6.0266    0.0000 C   0  0
    7.2179    5.6030    0.0000 C   0  0
    6.4786    6.0266    0.0000 C   0  0
    5.7393    5.6030    0.0000 C   0  0
    5.0000    6.0266    0.0000 C   0  0
    8.6965    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000035

> <Synonyms>
LMFA02000035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000035

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
22004

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.5678    5.4237    0.0000 C   0  0
   18.3013    5.0000    0.0000 O   0  0
   17.5678    6.1020    0.0000 O   0  0
   16.8288    5.0000    0.0000 C   0  0
   16.0895    5.4236    0.0000 C   0  0
   15.3502    5.0000    0.0000 C   0  0
   14.6109    5.4236    0.0000 C   0  0
   13.8716    5.0000    0.0000 C   0  0
   13.1323    5.4236    0.0000 C   0  0
   12.3930    5.0000    0.0000 C   0  0
   11.6537    5.4236    0.0000 C   0  0  2  0  0  0
   10.9144    5.0000    0.0000 C   0  0
   10.1751    5.4236    0.0000 C   0  0
    9.4358    5.0000    0.0000 C   0  0
    8.6965    5.0000    0.0000 C   0  0
    7.9572    5.4236    0.0000 C   0  0
    7.2179    5.0000    0.0000 C   0  0
    6.4786    5.4236    0.0000 C   0  0
    5.7393    5.0000    0.0000 C   0  0
    5.0000    5.4236    0.0000 C   0  0
   11.6537    6.0265    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000036

> <Synonyms>
LMFA02000036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000036

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(=O)O

> <MMDid>
22005

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.4529    5.4198    0.0000 C   0  0
   18.1798    5.0000    0.0000 O   0  0
   17.4529    6.0919    0.0000 O   0  0
   16.7207    5.0000    0.0000 C   0  0
   15.9881    5.4197    0.0000 C   0  0
   15.2556    5.0000    0.0000 C   0  0
   14.5231    5.4197    0.0000 C   0  0
   13.7905    5.0000    0.0000 C   0  0
   13.0580    5.4197    0.0000 C   0  0
   12.3254    5.0000    0.0000 C   0  0
   11.5929    5.4197    0.0000 C   0  0
   10.8603    5.4197    0.0000 C   0  0
   10.1278    5.0000    0.0000 C   0  0
    9.3953    5.4197    0.0000 C   0  0
    8.6627    5.4197    0.0000 C   0  0
    7.9302    5.0000    0.0000 C   0  0
    7.1976    5.4197    0.0000 C   0  0
    6.4651    5.0000    0.0000 C   0  0
    5.7325    5.4197    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    6.6279    5.9154    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000041

> <Synonyms>
LMFA02000041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000041

> <Canonical_Smiles>
CCC1OC1C\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
22006

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.4528    5.9156    0.0000 C   0  0
   18.1796    5.4958    0.0000 O   0  0
   17.4528    6.5877    0.0000 O   0  0
   16.7206    5.4958    0.0000 C   0  0
   15.9880    5.9155    0.0000 C   0  0
   15.2555    5.4958    0.0000 C   0  0
   14.5230    5.9155    0.0000 C   0  0
   13.7904    5.4958    0.0000 C   0  0
   13.0579    5.9155    0.0000 C   0  0
   12.3254    5.4958    0.0000 C   0  0
   11.5928    5.9155    0.0000 C   0  0
   10.8603    5.9155    0.0000 C   0  0
   10.1278    5.4958    0.0000 C   0  0
    9.3952    5.9155    0.0000 C   0  0
    8.6627    5.9155    0.0000 C   0  0
    7.9301    5.4958    0.0000 C   0  0
    7.1976    5.9155    0.0000 C   0  0
    6.4651    5.4958    0.0000 C   0  0
    5.7325    5.9155    0.0000 C   0  0
    5.0000    5.4958    0.0000 C   0  0
   13.2207    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
  9 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000042

> <Synonyms>
LMFA02000042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000042

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC1OC1CCCCC(=O)O

> <MMDid>
22007

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.4528    5.9156    0.0000 C   0  0
   18.1796    5.4958    0.0000 O   0  0
   17.4528    6.5877    0.0000 O   0  0
   16.7206    5.4958    0.0000 C   0  0
   15.9880    5.9155    0.0000 C   0  0
   15.2555    5.4958    0.0000 C   0  0
   14.5230    5.9155    0.0000 C   0  0
   13.7904    5.4958    0.0000 C   0  0
   13.0579    5.4958    0.0000 C   0  0
   12.3254    5.9155    0.0000 C   0  0
   11.5928    5.4958    0.0000 C   0  0
   10.8603    5.9155    0.0000 C   0  0
   10.1278    5.4958    0.0000 C   0  0
    9.3952    5.9155    0.0000 C   0  0
    8.6627    5.9155    0.0000 C   0  0
    7.9301    5.4958    0.0000 C   0  0
    7.1976    5.9155    0.0000 C   0  0
    6.4651    5.4958    0.0000 C   0  0
    5.7325    5.9155    0.0000 C   0  0
    5.0000    5.4958    0.0000 C   0  0
   11.0231    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 12 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000043

> <Synonyms>
LMFA02000043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000043

> <Canonical_Smiles>
CCCCC\C=C/CC1OC1C\C=C/CCCCC(=O)O

> <MMDid>
22008

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   17.4528    5.9156    0.0000 C   0  0
   18.1796    5.4958    0.0000 O   0  0
   17.4528    6.5877    0.0000 O   0  0
   16.7206    5.4958    0.0000 C   0  0
   15.9880    5.9155    0.0000 C   0  0
   15.2555    5.4958    0.0000 C   0  0
   14.5230    5.9155    0.0000 C   0  0
   13.7904    5.4958    0.0000 C   0  0
   13.0579    5.4958    0.0000 C   0  0
   12.3254    5.9155    0.0000 C   0  0
   11.5928    5.4958    0.0000 C   0  0
   10.8603    5.4958    0.0000 C   0  0
   10.1278    5.9155    0.0000 C   0  0
    9.3952    5.4958    0.0000 C   0  0
    8.6627    5.9155    0.0000 C   0  0
    7.9301    5.4958    0.0000 C   0  0
    7.1976    5.9155    0.0000 C   0  0
    6.4651    5.4958    0.0000 C   0  0
    5.7325    5.9155    0.0000 C   0  0
    5.0000    5.4958    0.0000 C   0  0
    8.8255    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000044

> <Synonyms>
LMFA02000044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000044

> <Canonical_Smiles>
CCCCCC1OC1C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
22009

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.8154    6.0469    0.0000 C   0  0
   18.5634    5.6149    0.0000 O   0  0
   17.8154    6.7386    0.0000 O   0  0
   17.0618    5.6149    0.0000 C   0  0
   16.3079    6.0468    0.0000 C   0  0
   15.5541    5.6149    0.0000 C   0  0
   14.8002    6.0468    0.0000 C   0  0
   14.0464    5.6149    0.0000 C   0  0
   13.2925    6.0468    0.0000 C   0  0
   12.5386    5.6149    0.0000 C   0  0
   11.7848    6.0468    0.0000 C   0  0
   11.0309    6.0468    0.0000 C   0  0
   10.2770    5.6149    0.0000 C   0  0
    9.5232    6.0468    0.0000 C   0  0
    8.7693    6.0468    0.0000 C   0  0
    8.0155    5.6149    0.0000 C   0  0
    7.2616    6.0468    0.0000 C   0  0
    6.5077    5.6149    0.0000 C   0  0
    5.7539    6.0468    0.0000 C   0  0
    5.0000    5.6149    0.0000 C   0  0
    7.2616    6.6616    0.0000 O   0  0
    6.5077    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000047

> <Synonyms>
LMFA02000047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000047

> <Canonical_Smiles>
CCC(O)C(O)C\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
22010

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.8154    6.0469    0.0000 C   0  0
   18.5634    5.6149    0.0000 O   0  0
   17.8154    6.7386    0.0000 O   0  0
   17.0618    5.6149    0.0000 C   0  0
   16.3079    6.0468    0.0000 C   0  0
   15.5541    5.6149    0.0000 C   0  0
   14.8002    6.0468    0.0000 C   0  0
   14.0464    5.6149    0.0000 C   0  0
   13.2925    6.0468    0.0000 C   0  0
   12.5386    5.6149    0.0000 C   0  0
   11.7848    6.0468    0.0000 C   0  0
   11.0309    6.0468    0.0000 C   0  0
   10.2770    5.6149    0.0000 C   0  0
    9.5232    6.0468    0.0000 C   0  0
    8.7693    6.0468    0.0000 C   0  0
    8.0155    5.6149    0.0000 C   0  0
    7.2616    6.0468    0.0000 C   0  0
    6.5077    5.6149    0.0000 C   0  0
    5.7539    6.0468    0.0000 C   0  0
    5.0000    5.6149    0.0000 C   0  0
   14.0464    5.0000    0.0000 O   0  0
   13.2925    6.6616    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  0
  9 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000048

> <Synonyms>
LMFA02000048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000048

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(O)C(O)CCCCC(=O)O

> <MMDid>
22011

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.8154    6.0469    0.0000 C   0  0
   18.5634    5.6149    0.0000 O   0  0
   17.8154    6.7386    0.0000 O   0  0
   17.0618    5.6149    0.0000 C   0  0
   16.3079    6.0468    0.0000 C   0  0
   15.5541    5.6149    0.0000 C   0  0
   14.8002    6.0468    0.0000 C   0  0
   14.0464    5.6149    0.0000 C   0  0
   13.2925    5.6149    0.0000 C   0  0
   12.5386    6.0468    0.0000 C   0  0
   11.7848    5.6149    0.0000 C   0  0
   11.0309    6.0468    0.0000 C   0  0
   10.2770    5.6149    0.0000 C   0  0
    9.5232    6.0468    0.0000 C   0  0
    8.7693    6.0468    0.0000 C   0  0
    8.0155    5.6149    0.0000 C   0  0
    7.2616    6.0468    0.0000 C   0  0
    6.5077    5.6149    0.0000 C   0  0
    5.7539    6.0468    0.0000 C   0  0
    5.0000    5.6149    0.0000 C   0  0
   11.7848    5.0000    0.0000 O   0  0
   11.0309    6.6616    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 12 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000049

> <Synonyms>
LMFA02000049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000049

> <Canonical_Smiles>
CCCCC\C=C/CC(O)C(O)C\C=C/CCCCC(=O)O

> <MMDid>
22012

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.8154    6.0469    0.0000 C   0  0
   18.5634    5.6149    0.0000 O   0  0
   17.8154    6.7386    0.0000 O   0  0
   17.0618    5.6149    0.0000 C   0  0
   16.3079    6.0468    0.0000 C   0  0
   15.5541    5.6149    0.0000 C   0  0
   14.8002    6.0468    0.0000 C   0  0
   14.0464    5.6149    0.0000 C   0  0
   13.2925    5.6149    0.0000 C   0  0
   12.5386    6.0468    0.0000 C   0  0
   11.7848    5.6149    0.0000 C   0  0
   11.0309    5.6149    0.0000 C   0  0
   10.2770    6.0468    0.0000 C   0  0
    9.5232    5.6149    0.0000 C   0  0
    8.7693    6.0468    0.0000 C   0  0
    8.0155    5.6149    0.0000 C   0  0
    7.2616    6.0468    0.0000 C   0  0
    6.5077    5.6149    0.0000 C   0  0
    5.7539    6.0468    0.0000 C   0  0
    5.0000    5.6149    0.0000 C   0  0
    9.5232    5.0000    0.0000 O   0  0
    8.7693    6.6616    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 15 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000050

> <Synonyms>
LMFA02000050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000050

> <Canonical_Smiles>
CCCCCC(O)C(O)C\C=C/C\C=C/CCCCC(=O)O

> <MMDid>
22013

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.6542    6.0338    0.0000 C   0  0
   18.3928    5.6072    0.0000 O   0  0
   17.6542    6.7167    0.0000 O   0  0
   16.9101    5.6072    0.0000 C   0  0
   16.1657    6.0337    0.0000 C   0  0
   15.4213    5.6072    0.0000 C   0  0
   14.6770    6.0337    0.0000 C   0  0
   13.9326    5.6072    0.0000 C   0  0
   13.1882    6.0337    0.0000 C   0  0
   12.4438    5.6072    0.0000 C   0  0
   11.6994    6.0337    0.0000 C   0  0
   10.9550    6.0337    0.0000 C   0  0
   10.2107    5.6072    0.0000 C   0  0
    9.4663    6.0337    0.0000 C   0  0
    8.7219    5.6072    0.0000 C   0  0  2  0  0  0
    7.9775    6.0337    0.0000 C   0  0
    7.2331    5.6072    0.0000 C   0  0
    6.4888    5.6072    0.0000 C   0  0
    5.7444    6.0337    0.0000 C   0  0
    5.0000    5.6072    0.0000 C   0  0
    8.7219    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 15 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000051

> <Synonyms>
LMFA02000051

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000051

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
22014

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.8069    6.3943    0.0000 C   0  0
   18.5544    5.9626    0.0000 O   0  0
   17.8069    7.0856    0.0000 O   0  0
   17.0539    5.9626    0.0000 C   0  0
   16.3005    6.3942    0.0000 C   0  0
   15.5470    5.9626    0.0000 C   0  0
   14.7937    6.3942    0.0000 C   0  0
   14.0403    5.9626    0.0000 C   0  0
   13.2870    6.3942    0.0000 C   0  0
   12.5336    5.9626    0.0000 C   0  0
   11.7802    6.3942    0.0000 C   0  0
   11.0269    6.3942    0.0000 C   0  0
   10.2735    5.9626    0.0000 C   0  0
    9.5202    6.3942    0.0000 C   0  0
    8.7668    5.9626    0.0000 C   0  0  2  0  0  0
    8.0134    6.3942    0.0000 C   0  0
    7.2601    5.9626    0.0000 C   0  0
    6.5067    5.9626    0.0000 C   0  0
    5.7534    6.3942    0.0000 C   0  0
    5.0000    5.9626    0.0000 C   0  0
    8.7668    5.3481    0.0000 O   0  0
    9.2869    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 15 21  1  1
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02000052

> <Synonyms>
LMFA02000052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02000052

> <Canonical_Smiles>
CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(=O)O

> <MMDid>
22015

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.2364    6.1966    0.0000 C   0  0
   12.9878    6.6306    0.0000 O   0  0
   12.2364    5.6290    0.0000 O   0  0
   11.4794    6.6303    0.0000 C   0  0
   10.7220    6.1965    0.0000 C   0  0
    9.9647    6.6303    0.0000 C   0  0
    9.2074    6.1965    0.0000 C   0  0
    8.4501    6.6303    0.0000 C   0  0
    7.6927    6.1965    0.0000 C   0  0
    6.9354    6.6303    0.0000 C   0  0
    6.1781    6.1965    0.0000 C   0  0  1  0  0  0
    5.4207    6.5251    0.0000 C   0  0
    5.0000    5.8941    0.0000 C   0  0
    5.3366    5.2104    0.0000 C   0  0
    6.1781    5.4207    0.0000 C   0  0  1  0  0  0
    6.9354    5.0000    0.0000 C   0  0
    7.6927    5.4207    0.0000 C   0  0
    8.4501    5.0000    0.0000 C   0  0
    9.2074    5.4207    0.0000 C   0  0
    9.9647    5.0000    0.0000 C   0  0
    5.2629    7.0902    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 12 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010002

> <Synonyms>
LMFA02010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010002

> <Canonical_Smiles>
CCCCC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O

> <MMDid>
22016

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.2364    6.1966    0.0000 C   0  0
   12.9878    6.6306    0.0000 O   0  0
   12.2364    5.6290    0.0000 O   0  0
   11.4794    6.6303    0.0000 C   0  0
   10.7220    6.1965    0.0000 C   0  0
    9.9647    6.6303    0.0000 C   0  0
    9.2074    6.1965    0.0000 C   0  0
    8.4501    6.6303    0.0000 C   0  0
    7.6927    6.1965    0.0000 C   0  0
    6.9354    6.6303    0.0000 C   0  0
    6.1781    6.1965    0.0000 C   0  0  2  0  0  0
    5.4207    6.5251    0.0000 C   0  0
    5.0000    5.8941    0.0000 C   0  0
    5.3366    5.2104    0.0000 C   0  0
    6.1781    5.4207    0.0000 C   0  0  2  0  0  0
    6.9354    5.0000    0.0000 C   0  0
    7.6927    5.4207    0.0000 C   0  0
    8.4501    5.0000    0.0000 C   0  0
    9.2074    5.4207    0.0000 C   0  0
    9.9647    5.0000    0.0000 C   0  0
    5.2629    7.0902    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 12 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010003

> <Synonyms>
LMFA02010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010003

> <Canonical_Smiles>
CCCCC[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O

> <MMDid>
22017

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.2571    6.4846    0.0000 C   0  0
   13.0107    6.9198    0.0000 O   0  0
   12.2571    5.9154    0.0000 O   0  0
   11.4980    6.9196    0.0000 C   0  0
   10.7384    6.4845    0.0000 C   0  0
    9.9789    6.9196    0.0000 C   0  0
    9.2194    6.4845    0.0000 C   0  0
    8.4599    6.9196    0.0000 C   0  0
    7.7005    6.4845    0.0000 C   0  0
    6.9409    6.9196    0.0000 C   0  0
    6.1814    6.4845    0.0000 C   0  0  2  0  0  0
    5.4219    6.8141    0.0000 C   0  0
    5.0000    6.1812    0.0000 C   0  0
    5.3375    5.4955    0.0000 C   0  0
    6.1814    5.7065    0.0000 C   0  0  2  0  0  0
    6.9409    5.2846    0.0000 C   0  0
    7.7005    5.7065    0.0000 C   0  0
    8.4599    5.2846    0.0000 C   0  0
    9.2194    5.7065    0.0000 C   0  0
    9.9789    5.2846    0.0000 C   0  0
    5.1266    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010004

> <Synonyms>
LMFA02010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010004

> <Canonical_Smiles>
CCCCC[C@@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O

> <MMDid>
22018

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.2571    6.4846    0.0000 C   0  0
   13.0107    6.9198    0.0000 O   0  0
   12.2571    5.9154    0.0000 O   0  0
   11.4980    6.9196    0.0000 C   0  0
   10.7384    6.4845    0.0000 C   0  0
    9.9789    6.9196    0.0000 C   0  0
    9.2194    6.4845    0.0000 C   0  0
    8.4599    6.9196    0.0000 C   0  0
    7.7005    6.4845    0.0000 C   0  0
    6.9409    6.9196    0.0000 C   0  0
    6.1814    6.4845    0.0000 C   0  0  1  0  0  0
    5.4219    6.8141    0.0000 C   0  0
    5.0000    6.1812    0.0000 C   0  0
    5.3375    5.4955    0.0000 C   0  0
    6.1814    5.7065    0.0000 C   0  0  1  0  0  0
    6.9409    5.2846    0.0000 C   0  0
    7.7005    5.7065    0.0000 C   0  0
    8.4599    5.2846    0.0000 C   0  0
    9.2194    5.7065    0.0000 C   0  0
    9.9789    5.2846    0.0000 C   0  0
    5.1266    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010005

> <Synonyms>
LMFA02010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010005

> <Canonical_Smiles>
CCCCC[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O

> <MMDid>
22019

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.3032    6.4940    0.0000 C   0  0
   13.0616    6.9320    0.0000 O   0  0
   12.3032    5.9212    0.0000 O   0  0
   11.5392    6.9318    0.0000 C   0  0
   10.7748    6.4940    0.0000 C   0  0
   10.0105    6.9318    0.0000 C   0  0
    9.2462    6.4940    0.0000 C   0  0
    8.4819    6.9318    0.0000 C   0  0
    7.7176    6.4940    0.0000 C   0  0
    6.9532    6.9318    0.0000 C   0  0
    6.1889    6.4940    0.0000 C   0  0  2  0  0  0
    5.4246    6.8256    0.0000 C   0  0
    5.0000    6.1887    0.0000 C   0  0
    5.3397    5.4987    0.0000 C   0  0
    6.1889    5.7110    0.0000 C   0  0  2  0  0  0
    6.9532    5.2864    0.0000 C   0  0
    7.7176    5.7110    0.0000 C   0  0
    8.4819    5.7110    0.0000 C   0  0
    9.2462    5.2864    0.0000 C   0  0
   10.0105    5.7110    0.0000 C   0  0
    5.1274    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010006

> <Synonyms>
LMFA02010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010006

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O

> <MMDid>
22020

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   10.8160    6.5047    0.0000 C   0  0
   11.5799    6.9459    0.0000 O   0  0
   10.8160    5.9278    0.0000 O   0  0
   10.0465    6.9457    0.0000 C   0  0
    9.2768    6.5047    0.0000 C   0  0
    8.5069    6.9457    0.0000 C   0  0
    7.7371    6.5047    0.0000 C   0  0
    6.9672    6.9457    0.0000 C   0  0
    6.1975    6.5047    0.0000 C   0  0  2  0  0  0
    5.4277    6.8387    0.0000 C   0  0
    5.0000    6.1972    0.0000 C   0  0
    5.3421    5.5023    0.0000 C   0  0
    6.1975    5.7161    0.0000 C   0  0  2  0  0  0
    6.9672    5.2885    0.0000 C   0  0
    7.7371    5.7161    0.0000 C   0  0
    8.5069    5.7161    0.0000 C   0  0
    9.2768    5.2885    0.0000 C   0  0
   10.0465    5.7161    0.0000 C   0  0
    5.1283    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  9 13  1  0
 12 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010008

> <Synonyms>
LMFA02010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010008

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@H](CCCCCC(=O)O)CCC1=O

> <MMDid>
22021

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   10.8160    6.5047    0.0000 C   0  0
   11.5799    6.9459    0.0000 O   0  0
   10.8160    5.9278    0.0000 O   0  0
   10.0465    6.9457    0.0000 C   0  0
    9.2768    6.5047    0.0000 C   0  0
    8.5069    6.9457    0.0000 C   0  0
    7.7371    6.5047    0.0000 C   0  0
    6.9672    6.9457    0.0000 C   0  0
    6.1975    6.5047    0.0000 C   0  0  1  0  0  0
    5.4277    6.8387    0.0000 C   0  0
    5.0000    6.1972    0.0000 C   0  0
    5.3421    5.5023    0.0000 C   0  0
    6.1975    5.7161    0.0000 C   0  0  1  0  0  0
    6.9672    5.2885    0.0000 C   0  0
    7.7371    5.7161    0.0000 C   0  0
    8.5069    5.7161    0.0000 C   0  0
    9.2768    5.2885    0.0000 C   0  0
   10.0465    5.7161    0.0000 C   0  0
    5.1283    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  9 13  1  0
 12 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010009

> <Synonyms>
LMFA02010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010009

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)O)CCC1=O

> <MMDid>
22022

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    9.3146    6.5182    0.0000 C   0  0
   10.0853    6.9633    0.0000 O   0  0
    9.3146    5.9361    0.0000 O   0  0
    8.5382    6.9631    0.0000 C   0  0
    7.7616    6.5181    0.0000 C   0  0
    6.9849    6.9631    0.0000 C   0  0
    6.2082    6.5181    0.0000 C   0  0  2  0  0  0
    5.4314    6.8552    0.0000 C   0  0
    5.0000    6.2079    0.0000 C   0  0
    5.3452    5.5068    0.0000 C   0  0
    6.2082    5.7225    0.0000 C   0  0  2  0  0  0
    6.9849    5.2911    0.0000 C   0  0
    7.7616    5.7225    0.0000 C   0  0
    8.5382    5.7225    0.0000 C   0  0
    9.3150    5.2911    0.0000 C   0  0
   10.0917    5.7225    0.0000 C   0  0
    5.1295    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  7 11  1  0
 10 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010010

> <Synonyms>
LMFA02010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010010

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@H](CCCC(=O)O)CCC1=O

> <MMDid>
22023

> <Molecular_Formula>
C14H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.156895

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    9.3146    6.5182    0.0000 C   0  0
   10.0853    6.9633    0.0000 O   0  0
    9.3146    5.9361    0.0000 O   0  0
    8.5382    6.9631    0.0000 C   0  0
    7.7616    6.5181    0.0000 C   0  0
    6.9849    6.9631    0.0000 C   0  0
    6.2082    6.5181    0.0000 C   0  0  1  0  0  0
    5.4314    6.8552    0.0000 C   0  0
    5.0000    6.2079    0.0000 C   0  0
    5.3452    5.5068    0.0000 C   0  0
    6.2082    5.7225    0.0000 C   0  0  1  0  0  0
    6.9849    5.2911    0.0000 C   0  0
    7.7616    5.7225    0.0000 C   0  0
    8.5382    5.7225    0.0000 C   0  0
    9.3150    5.2911    0.0000 C   0  0
   10.0917    5.7225    0.0000 C   0  0
    5.1295    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  7 11  1  0
 10 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010011

> <Synonyms>
LMFA02010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010011

> <Canonical_Smiles>
CC\C=C/C[C@H]1[C@@H](CCCC(=O)O)CCC1=O

> <MMDid>
22024

> <Molecular_Formula>
C14H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.156895

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.2571    6.4846    0.0000 C   0  0
   13.0107    6.9198    0.0000 O   0  0
   12.2571    5.9154    0.0000 O   0  0
   11.4980    6.9196    0.0000 C   0  0
   10.7384    6.4845    0.0000 C   0  0
    9.9789    6.9196    0.0000 C   0  0
    9.2194    6.4845    0.0000 C   0  0
    8.4599    6.9196    0.0000 C   0  0
    7.7005    6.4845    0.0000 C   0  0
    6.9409    6.9196    0.0000 C   0  0
    6.1814    6.4845    0.0000 C   0  0  2  0  0  0
    5.4219    6.8141    0.0000 C   0  0
    5.0000    6.1812    0.0000 C   0  0
    5.3375    5.4955    0.0000 C   0  0
    6.1814    5.7065    0.0000 C   0  0  2  0  0  0
    6.9409    5.2846    0.0000 C   0  0
    7.7005    5.7065    0.0000 C   0  0
    8.4599    5.2846    0.0000 C   0  0
    9.2194    5.7065    0.0000 C   0  0
    9.9789    5.2846    0.0000 C   0  0
    5.1266    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010012

> <Synonyms>
LMFA02010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010012

> <Canonical_Smiles>
CCCCC[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O

> <MMDid>
22025

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   12.2571    6.4846    0.0000 C   0  0
   13.0107    6.9198    0.0000 O   0  0
   12.2571    5.9154    0.0000 O   0  0
   11.4980    6.9196    0.0000 C   0  0
   10.7384    6.4845    0.0000 C   0  0
    9.9789    6.9196    0.0000 C   0  0
    9.2194    6.4845    0.0000 C   0  0
    8.4599    6.9196    0.0000 C   0  0
    7.7005    6.4845    0.0000 C   0  0
    6.9409    6.9196    0.0000 C   0  0
    6.1814    6.4845    0.0000 C   0  0  1  0  0  0
    5.4219    6.8141    0.0000 C   0  0
    5.0000    6.1812    0.0000 C   0  0
    5.3375    5.4955    0.0000 C   0  0
    6.1814    5.7065    0.0000 C   0  0  1  0  0  0
    6.9409    5.2846    0.0000 C   0  0
    7.7005    5.7065    0.0000 C   0  0
    8.4599    5.2846    0.0000 C   0  0
    9.2194    5.7065    0.0000 C   0  0
    9.9789    5.2846    0.0000 C   0  0
    5.1266    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 15  1  0
 14 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010013

> <Synonyms>
LMFA02010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010013

> <Canonical_Smiles>
CCCCC[C@H]1[C@@H](CCCCCCCC(=O)O)CCC1=O

> <MMDid>
22026

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   10.7996    6.5004    0.0000 C   0  0
   10.0320    6.9401    0.0000 C   0  0
    9.2644    6.5004    0.0000 C   0  0
    8.4968    6.9401    0.0000 C   0  0
    7.7293    6.5004    0.0000 C   0  0
    6.9616    6.9401    0.0000 C   0  0
    6.1940    6.5004    0.0000 C   0  0  2  0  0  0
    5.4264    6.8335    0.0000 C   0  0
    5.0000    6.1938    0.0000 C   0  0
    5.3411    5.5008    0.0000 C   0  0
    6.1940    5.7141    0.0000 C   0  0  2  0  0  0
    6.9616    5.2876    0.0000 C   0  0
    7.7293    5.7141    0.0000 C   0  0
    8.4968    5.2876    0.0000 C   0  0
    9.2644    5.7141    0.0000 C   0  0
   10.0320    5.2876    0.0000 C   0  0
    5.1280    5.0000    0.0000 O   0  0
   10.7996    5.8973    0.0000 O   0  0
   11.4803    6.8933    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 11  1  0
 10 17  2  0
  1 18  2  0
  1 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010014

> <Synonyms>
LMFA02010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010014

> <Canonical_Smiles>
CCCCC[C@@H]1[C@H](CCCCCC(=O)O)CCC1=O

> <MMDid>
22027

> <Molecular_Formula>
C16H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.203845

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   10.7996    6.5004    0.0000 C   0  0
   10.0320    6.9401    0.0000 C   0  0
    9.2644    6.5004    0.0000 C   0  0
    8.4968    6.9401    0.0000 C   0  0
    7.7293    6.5004    0.0000 C   0  0
    6.9616    6.9401    0.0000 C   0  0
    6.1940    6.5004    0.0000 C   0  0  1  0  0  0
    5.4264    6.8335    0.0000 C   0  0
    5.0000    6.1938    0.0000 C   0  0
    5.3411    5.5008    0.0000 C   0  0
    6.1940    5.7141    0.0000 C   0  0  1  0  0  0
    6.9616    5.2876    0.0000 C   0  0
    7.7293    5.7141    0.0000 C   0  0
    8.4968    5.2876    0.0000 C   0  0
    9.2644    5.7141    0.0000 C   0  0
   10.0320    5.2876    0.0000 C   0  0
    5.1280    5.0000    0.0000 O   0  0
   10.7996    5.8973    0.0000 O   0  0
   11.4803    6.8933    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 11  1  0
 10 17  2  0
  1 18  2  0
  1 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010015

> <Synonyms>
LMFA02010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010015

> <Canonical_Smiles>
CCCCC[C@H]1[C@@H](CCCCCC(=O)O)CCC1=O

> <MMDid>
22028

> <Molecular_Formula>
C16H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.203845

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
   10.0799    6.9586    0.0000 O   0  0
    9.3050    6.5146    0.0000 C   0  0
    8.5301    6.9586    0.0000 C   0  0
    7.7552    6.5146    0.0000 C   0  0
    6.9803    6.9586    0.0000 C   0  0
    6.2054    6.5146    0.0000 C   0  0  1  0  0  0
    5.4305    6.8509    0.0000 C   0  0
    5.0000    6.2052    0.0000 C   0  0
    5.3444    5.5056    0.0000 C   0  0
    6.2054    5.7209    0.0000 C   0  0  1  0  0  0
    6.9803    5.2904    0.0000 C   0  0
    7.7552    5.7209    0.0000 C   0  0
    8.5301    5.2904    0.0000 C   0  0
    9.3050    5.7209    0.0000 C   0  0
   10.0799    5.2904    0.0000 C   0  0
    5.1292    5.0000    0.0000 O   0  0
    9.3050    6.0185    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 10  1  0
  9 16  2  0
  2 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010016

> <Synonyms>
LMFA02010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010016

> <Canonical_Smiles>
CCCCC[C@H]1[C@@H](CCCC(=O)O)CCC1=O

> <MMDid>
22029

> <Molecular_Formula>
C14H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.172545

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
   10.0799    6.9586    0.0000 O   0  0
    9.3050    6.5146    0.0000 C   0  0
    8.5301    6.9586    0.0000 C   0  0
    7.7552    6.5146    0.0000 C   0  0
    6.9803    6.9586    0.0000 C   0  0
    6.2054    6.5146    0.0000 C   0  0  2  0  0  0
    5.4305    6.8509    0.0000 C   0  0
    5.0000    6.2052    0.0000 C   0  0
    5.3444    5.5056    0.0000 C   0  0
    6.2054    5.7209    0.0000 C   0  0  2  0  0  0
    6.9803    5.2904    0.0000 C   0  0
    7.7552    5.7209    0.0000 C   0  0
    8.5301    5.2904    0.0000 C   0  0
    9.3050    5.7209    0.0000 C   0  0
   10.0799    5.2904    0.0000 C   0  0
    5.1292    5.0000    0.0000 O   0  0
    9.3050    6.0185    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 10  1  0
  9 16  2  0
  2 17  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02010017

> <Synonyms>
LMFA02010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02010017

> <Canonical_Smiles>
CCCCC[C@@H]1[C@H](CCCC(=O)O)CCC1=O

> <MMDid>
22030

> <Molecular_Formula>
C14H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.172545

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    7.7929    6.5356    0.0000 C   0  0
    8.5725    6.9858    0.0000 O   0  0
    7.7929    5.9469    0.0000 O   0  0
    7.0076    6.9856    0.0000 C   0  0
    6.2221    6.5355    0.0000 C   0  0  2  0  0  0
    5.4365    6.8764    0.0000 C   0  0
    5.0000    6.2218    0.0000 C   0  0
    5.3491    5.5126    0.0000 C   0  0
    6.2221    5.7308    0.0000 C   0  0  2  0  0  0
    7.0076    5.2944    0.0000 C   0  0
    7.7933    5.7308    0.0000 C   0  0
    8.5789    5.7308    0.0000 C   0  0
    9.3645    5.2944    0.0000 C   0  0
   10.1501    5.7308    0.0000 C   0  0
    5.1309    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  5  9  1  0
  8 15  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02020004

> <Synonyms>
LMFA02020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02020004

> <Canonical_Smiles>
CC\C=C/C[C@@H]1[C@H](CC(=O)O)CCC1=O

> <MMDid>
22031

> <Molecular_Formula>
C12H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.125595

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    7.8181    6.5492    0.0000 C   0  0
    7.0255    7.0032    0.0000 C   0  0
    6.2329    6.5492    0.0000 C   0  0  2  0  0  0
    5.4403    6.8931    0.0000 C   0  0
    5.0000    6.2327    0.0000 C   0  0
    5.3522    5.5171    0.0000 C   0  0
    6.2329    5.7373    0.0000 C   0  0  2  0  0  0
    7.0255    5.2970    0.0000 C   0  0
    7.8181    5.7373    0.0000 C   0  0
    8.6107    5.2970    0.0000 C   0  0
    9.4032    5.7373    0.0000 C   0  0
   10.1958    5.2970    0.0000 C   0  0
    5.1321    5.0000    0.0000 O   0  0
    7.8181    6.0413    0.0000 O   0  0
    8.4848    6.9341    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3  7  1  0
  6 13  2  0
  1 14  2  0
  1 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02020005

> <Synonyms>
LMFA02020005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02020005

> <Canonical_Smiles>
CCCCC[C@@H]1[C@H](CC(=O)O)CCC1=O

> <MMDid>
22032

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    7.8181    6.5492    0.0000 C   0  0
    7.0255    7.0032    0.0000 C   0  0
    6.2329    6.5492    0.0000 C   0  0  1  0  0  0
    5.4403    6.8931    0.0000 C   0  0
    5.0000    6.2327    0.0000 C   0  0
    5.3522    5.5171    0.0000 C   0  0
    6.2329    5.7373    0.0000 C   0  0  1  0  0  0
    7.0255    5.2970    0.0000 C   0  0
    7.8181    5.7373    0.0000 C   0  0
    8.6107    5.2970    0.0000 C   0  0
    9.4032    5.7373    0.0000 C   0  0
   10.1958    5.2970    0.0000 C   0  0
    5.1321    5.0000    0.0000 O   0  0
    7.8181    6.0413    0.0000 O   0  0
    8.4848    6.9341    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3  7  1  0
  6 13  2  0
  1 14  2  0
  1 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02020006

> <Synonyms>
LMFA02020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02020006

> <Canonical_Smiles>
CCCCC[C@H]1[C@@H](CC(=O)O)CCC1=O

> <MMDid>
22033

> <Molecular_Formula>
C12H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.141245

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    7.7990    6.5390    0.0000 C   0  0
    8.5802    6.9901    0.0000 O   0  0
    7.7990    5.9489    0.0000 O   0  0
    7.0120    6.9899    0.0000 C   0  0
    6.2248    6.5388    0.0000 C   0  0  2  0  0  0
    5.4375    6.8805    0.0000 C   0  0
    5.0000    6.2244    0.0000 C   0  0
    5.3499    5.5138    0.0000 C   0  0
    6.2248    5.7324    0.0000 C   0  0  2  0  0  0
    7.0120    5.2951    0.0000 C   0  0
    7.7993    5.7324    0.0000 C   0  0
    8.5866    5.7324    0.0000 C   0  0
    9.3740    5.2951    0.0000 C   0  0
   10.1613    5.7324    0.0000 C   0  0
    5.1312    5.0000    0.0000 O   0  0
   10.8525    5.3333    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  5  9  1  0
  8 15  2  0
 14 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02020007

> <Synonyms>
LMFA02020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02020007

> <Canonical_Smiles>
OCC\C=C/C[C@@H]1[C@H](CC(=O)O)CCC1=O

> <MMDid>
22034

> <Molecular_Formula>
C12H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.12051

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    7.8420    6.8707    0.0000 C   0  0
    8.6352    7.3288    0.0000 O   0  0
    7.8420    6.2716    0.0000 O   0  0
    7.0429    7.3286    0.0000 C   0  0
    6.2436    6.8706    0.0000 C   0  0  2  0  0  0
    5.4442    7.2175    0.0000 C   0  0
    5.0000    6.5513    0.0000 C   0  0
    5.3552    5.8298    0.0000 C   0  0
    6.2436    6.0518    0.0000 C   0  0  2  0  0  0
    7.0429    5.6077    0.0000 C   0  0
    7.8423    6.0518    0.0000 C   0  0
    8.6417    6.0518    0.0000 C   0  0
    9.4411    5.6077    0.0000 C   0  0
   10.2405    6.0518    0.0000 C   0  0
    5.1332    5.3081    0.0000 O   0  0
    9.4411    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  5  9  1  0
  8 15  2  0
 13 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA02020008

> <Synonyms>
LMFA02020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA02020008

> <Canonical_Smiles>
CC(O)\C=C/C[C@@H]1[C@H](CC(=O)O)CCC1=O

> <MMDid>
22035

> <Molecular_Formula>
C12H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.12051

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   19.0550    5.4239    0.0000 C   0  0
   19.7890    5.0000    0.0000 O   0  0
   19.0550    6.1026    0.0000 O   0  0
   18.3155    5.0000    0.0000 C   0  0
   17.5758    5.4238    0.0000 C   0  0
   16.8360    5.0000    0.0000 C   0  0
   16.0963    5.4238    0.0000 C   0  0
   15.3565    5.4238    0.0000 C   0  0
   14.6168    5.0000    0.0000 C   0  0
   13.8770    5.4238    0.0000 C   0  0
   13.1373    5.0000    0.0000 C   0  0
   12.3975    5.4238    0.0000 C   0  0
   11.6578    5.0000    0.0000 C   0  0
   10.9180    5.0000    0.0000 C   0  0
   10.1783    5.4238    0.0000 C   0  0
    9.4385    5.0000    0.0000 C   0  0
    8.6988    5.0000    0.0000 C   0  0
    7.9590    5.4238    0.0000 C   0  0
    7.2193    5.0000    0.0000 C   0  0
    6.4795    5.0000    0.0000 C   0  0
    5.7398    5.4238    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   13.3017    5.9244    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 11 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000001

> <Synonyms>
LMFA03000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000001

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)O

> <MMDid>
22036

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   19.0550    5.4239    0.0000 C   0  0
   19.7890    5.0000    0.0000 O   0  0
   19.0550    6.1026    0.0000 O   0  0
   18.3155    5.0000    0.0000 C   0  0
   17.5758    5.4238    0.0000 C   0  0
   16.8360    5.0000    0.0000 C   0  0
   16.0963    5.4238    0.0000 C   0  0
   15.3565    5.4238    0.0000 C   0  0
   14.6168    5.0000    0.0000 C   0  0
   13.8770    5.4238    0.0000 C   0  0
   13.1373    5.4238    0.0000 C   0  0
   12.3975    5.0000    0.0000 C   0  0
   11.6578    5.4238    0.0000 C   0  0
   10.9180    5.0000    0.0000 C   0  0
   10.1783    5.4238    0.0000 C   0  0
    9.4385    5.0000    0.0000 C   0  0
    8.6988    5.0000    0.0000 C   0  0
    7.9590    5.4238    0.0000 C   0  0
    7.2193    5.0000    0.0000 C   0  0
    6.4795    5.0000    0.0000 C   0  0
    5.7398    5.4238    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.0824    5.9244    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 14 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000002

> <Synonyms>
LMFA03000002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000002

> <Canonical_Smiles>
CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22037

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   19.0550    5.4239    0.0000 C   0  0
   19.7890    5.0000    0.0000 O   0  0
   19.0550    6.1026    0.0000 O   0  0
   18.3155    5.0000    0.0000 C   0  0
   17.5758    5.4238    0.0000 C   0  0
   16.8360    5.0000    0.0000 C   0  0
   16.0963    5.4238    0.0000 C   0  0
   15.3565    5.4238    0.0000 C   0  0
   14.6168    5.0000    0.0000 C   0  0
   13.8770    5.4238    0.0000 C   0  0
   13.1373    5.4238    0.0000 C   0  0
   12.3975    5.0000    0.0000 C   0  0
   11.6578    5.4238    0.0000 C   0  0
   10.9180    5.4238    0.0000 C   0  0
   10.1783    5.0000    0.0000 C   0  0
    9.4385    5.4238    0.0000 C   0  0
    8.6988    5.0000    0.0000 C   0  0
    7.9590    5.4238    0.0000 C   0  0
    7.2193    5.0000    0.0000 C   0  0
    6.4795    5.0000    0.0000 C   0  0
    5.7398    5.4238    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    8.8631    5.9244    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000003

> <Synonyms>
LMFA03000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000003

> <Canonical_Smiles>
CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22038

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   19.0550    5.4239    0.0000 C   0  0
   19.7890    5.0000    0.0000 O   0  0
   19.0550    6.1026    0.0000 O   0  0
   18.3155    5.0000    0.0000 C   0  0
   17.5758    5.4238    0.0000 C   0  0
   16.8360    5.0000    0.0000 C   0  0
   16.0963    5.4238    0.0000 C   0  0
   15.3565    5.4238    0.0000 C   0  0
   14.6168    5.0000    0.0000 C   0  0
   13.8770    5.4238    0.0000 C   0  0
   13.1373    5.4238    0.0000 C   0  0
   12.3975    5.0000    0.0000 C   0  0
   11.6578    5.4238    0.0000 C   0  0
   10.9180    5.4238    0.0000 C   0  0
   10.1783    5.0000    0.0000 C   0  0
    9.4385    5.4238    0.0000 C   0  0
    8.6988    5.4238    0.0000 C   0  0
    7.9590    5.0000    0.0000 C   0  0
    7.2193    5.4238    0.0000 C   0  0
    6.4795    5.0000    0.0000 C   0  0
    5.7398    5.4238    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    6.6439    5.9244    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000004

> <Synonyms>
LMFA03000004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000004

> <Canonical_Smiles>
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22039

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.7852    5.0000    0.0000 O   0  0
   19.0514    5.4238    0.0000 C   0  0
   18.3121    5.0000    0.0000 C   0  0
   17.5726    5.4237    0.0000 C   0  0
   16.8330    5.0000    0.0000 C   0  0
   16.0935    5.4237    0.0000 C   0  0
   15.3539    5.0000    0.0000 C   0  0
   14.6143    5.4237    0.0000 C   0  0
   13.8748    5.0000    0.0000 C   0  0
   13.1352    5.4237    0.0000 C   0  0
   12.3957    5.0000    0.0000 C   0  0
   11.6561    5.4237    0.0000 C   0  0  2  0  0  0
   10.9166    5.0000    0.0000 C   0  0
   10.1769    5.4237    0.0000 C   0  0
    9.4373    5.0000    0.0000 C   0  0
    8.6979    5.0000    0.0000 C   0  0
    7.9582    5.4237    0.0000 C   0  0
    7.2187    5.0000    0.0000 C   0  0
    6.4791    5.4237    0.0000 C   0  0
    5.7396    5.0000    0.0000 C   0  0
    5.0000    5.4237    0.0000 C   0  0
   19.0493    6.0344    0.0000 O   0  0
   11.6516    6.0344    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  2  0
 12 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000005

> <Synonyms>
LMFA03000005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000005

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@H](O)CCCCCCCCCC(=O)O

> <MMDid>
22040

> <Molecular_Formula>
C20H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.266445

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    7.3350    0.0000 C   0  0
    6.3244    7.3350    0.0000 C   0  0
    5.5095    5.7870    0.0000 C   0  0
    6.3244    5.7870    0.0000 C   0  0
    5.0000    6.5607    0.0000 C   0  0
    7.0300    6.9276    0.0000 C   0  0
    7.7357    7.3350    0.0000 C   0  0
    7.0300    6.1944    0.0000 C   0  0
    7.7357    5.7870    0.0000 C   0  0
    8.5506    7.3350    0.0000 C   0  0
    8.5506    5.7870    0.0000 C   0  0  1  0  0  0
    9.2562    6.9276    0.0000 C   0  0
    9.9619    7.3350    0.0000 C   0  0
   10.6676    6.9276    0.0000 C   0  0
   11.3732    7.3350    0.0000 C   0  0
   12.0789    6.9276    0.0000 O   0  0
    9.2562    6.1944    0.0000 C   0  0
    9.9619    5.7870    0.0000 C   0  0
   10.6676    6.1944    0.0000 C   0  0
   11.3732    5.7870    0.0000 C   0  0
   12.0789    6.1944    0.0000 C   0  0
   11.3732    8.1498    0.0000 O   0  0
    8.7614    5.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  2  0
  7 10  1  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 11 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000008

> <Synonyms>
LMFA03000008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000008

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/CCCCCCCCCC(=O)O

> <MMDid>
22041

> <Molecular_Formula>
C20H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.266445

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5762    7.1242    0.0000 C   0  0
    6.3910    7.1242    0.0000 C   0  0
    5.5762    5.5762    0.0000 C   0  0  2  0  0  0
    6.3910    5.5762    0.0000 C   0  0
    5.0666    6.3499    0.0000 C   0  0
    7.0966    6.7168    0.0000 C   0  0
    7.8023    7.1242    0.0000 C   0  0
    7.0966    5.9836    0.0000 C   0  0
    7.8023    5.5762    0.0000 C   0  0
    8.6171    7.1242    0.0000 C   0  0
    8.6171    5.5762    0.0000 C   0  0
    9.3229    6.7168    0.0000 C   0  0
   10.0285    7.1242    0.0000 C   0  0
   10.7342    6.7168    0.0000 C   0  0
   11.4399    7.1242    0.0000 C   0  0
   12.1455    6.7168    0.0000 O   0  0
    9.3229    5.9836    0.0000 C   0  0
   10.0285    5.5762    0.0000 C   0  0
   10.7342    5.9836    0.0000 C   0  0
   11.4399    5.5762    0.0000 C   0  0
   12.1455    5.9836    0.0000 C   0  0
   11.4399    7.9390    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  2  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  3 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03000009

> <Synonyms>
LMFA03000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03000009

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@@H](O)CCCCCCCCCC(=O)O

> <MMDid>
22042

> <Molecular_Formula>
C20H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.266445

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2797    6.3205    0.0000 C   0  0  2  0  0  0
    6.2797    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0634    0.0000 C   0  0
    6.9526    7.6409    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8336    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2741    5.8317    0.0000 C   0  0
   11.9944    6.2475    0.0000 C   0  0
    5.2319    8.2000    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6409    0.0000 C   0  0
    9.9451    7.2251    0.0000 C   0  0
   10.6653    7.6409    0.0000 C   0  0
   11.3855    7.2251    0.0000 C   0  0
   12.1058    7.6409    0.0000 O   0  0
   11.3855    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  2  0
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010022

> <Synonyms>
LMFA03010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010022

> <Canonical_Smiles>
CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22043

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2797    6.3205    0.0000 C   0  0  2  0  0  0
    6.2797    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0634    0.0000 C   0  0
    6.9526    7.6409    0.0000 C   0  0
    7.6729    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6729    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8337    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2741    5.8317    0.0000 C   0  0
   11.9944    6.2475    0.0000 C   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6409    0.0000 C   0  0
    9.9451    7.2251    0.0000 C   0  0
   10.6653    7.6409    0.0000 C   0  0
   11.3855    7.2251    0.0000 C   0  0
   12.1058    7.6409    0.0000 O   0  0
   11.3855    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
    5.2319    8.2000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  2  0
  3 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010023

> <Synonyms>
LMFA03010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010023

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)C(=O)CC1=O

> <MMDid>
22044

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2793    6.3201    0.0000 C   0  0  2  0  0  0
    6.2793    7.1515    0.0000 C   0  0  2  0  0  0
    5.4887    7.4083    0.0000 C   0  0  2  0  0  0
    5.0000    6.7358    0.0000 C   0  0
    5.4887    6.0631    0.0000 C   0  0  1  0  0  0
    6.9519    7.6401    0.0000 C   0  0
    7.6720    7.2244    0.0000 C   0  0
    6.9519    5.8314    0.0000 C   0  0
    7.6720    6.2471    0.0000 C   0  0
    8.3920    5.8314    0.0000 C   0  0  2  0  0  0
    9.1120    6.2471    0.0000 C   0  0
    9.8320    5.8314    0.0000 C   0  0
   10.5520    6.2471    0.0000 C   0  0
   11.2721    5.8314    0.0000 C   0  0
   11.9920    6.2471    0.0000 C   0  0
    5.2317    8.1990    0.0000 O   0  0
    8.3920    5.0000    0.0000 O   0  0
    8.5034    7.2244    0.0000 C   0  0
    9.2234    7.6401    0.0000 C   0  0
    9.9435    7.2244    0.0000 C   0  0
   10.6634    7.6401    0.0000 C   0  0
   11.3834    7.2244    0.0000 C   0  0
   12.1035    7.6401    0.0000 O   0  0
   11.3834    6.5593    0.0000 O   0  0
    5.2317    5.2724    0.0000 O   0  0
   12.7120    5.8314    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 15 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010029

> <Synonyms>
LMFA03010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010029

> <Canonical_Smiles>
OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22045

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3899    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6199    0.0000 C   0  0
    7.6515    7.2074    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6515    6.2375    0.0000 C   0  0
    8.3660    5.8250    0.0000 C   0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7949    5.8250    0.0000 C   0  0
   10.5094    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
    8.3660    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
    8.3659    7.6199    0.0000 C   0  0
    9.0804    7.2074    0.0000 O   0  0
    8.3659    8.4448    0.0000 O   0  0
   12.6529    5.8250    0.0000 O   0  0
   11.9383    7.0624    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  2  0
  5 18  1  6
 19  7  1  0
 20 19  1  0
 19 21  2  0
 22 15  1  0
 15 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010032

> <Synonyms>
LMFA03010032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010032

> <Canonical_Smiles>
O[C@@H]1CC(=O)[C@H](CCC(=O)O)[C@H]1\C=C\C(=O)CCCCC(=O)O

> <MMDid>
22046

> <Molecular_Formula>
C16H22O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.136555

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    8.2668    7.1451    0.0000 C   0  0  2  0  0  0
    7.8576    6.4289    0.0000 C   0  0
    8.2732    5.7162    0.0000 C   0  0
    9.0981    5.7200    0.0000 C   0  0
    9.5073    6.4363    0.0000 C   0  0
    9.0918    7.1488    0.0000 C   0  0  2  0  0  0
    9.3432    7.9344    0.0000 C   0  0  2  0  0  0
    8.6736    8.4163    0.0000 C   0  0
    8.0085    7.9344    0.0000 C   0  0
    9.9265    8.5178    0.0000 C   0  0
   10.6409    8.1054    0.0000 C   0  0
   11.4658    8.1054    0.0000 C   0  0
   12.1801    8.5178    0.0000 C   0  0
   12.8946    8.1054    0.0000 C   0  0
   13.6089    8.5178    0.0000 C   0  0
   14.3234    8.1054    0.0000 C   0  0
   15.0378    8.5178    0.0000 O   0  0
    7.1431    6.8414    0.0000 C   0  0
    6.4289    6.4289    0.0000 C   0  0
    5.7144    6.8414    0.0000 C   0  0
    5.0000    6.4289    0.0000 C   0  0
   14.3234    7.2804    0.0000 O   0  0
    7.8641    5.0000    0.0000 O   0  0
    8.6724    9.2413    0.0000 O   0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  7 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  2  0
  3 23  2  0
  8 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010034

> <Synonyms>
LMFA03010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010034

> <Canonical_Smiles>
CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC(=O)O)[C@H]2CCC1=O

> <MMDid>
22047

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3899    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5094    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5094    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0  1  0  0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   11.2238    5.0001    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  6
 12 22  1  0
 12 23  2  0
 15 24  1  6
  5 25  1  6
 19 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010038

> <Synonyms>
LMFA03010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010038

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22048

> <Molecular_Formula>
C20H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.25119

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0  1  0  0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  1  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010041

> <Synonyms>
LMFA03010041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010041

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22049

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.3201    0.0000 C   0  0  2  0  0  0
    6.2794    7.1515    0.0000 C   0  0  2  0  0  0
    5.4887    7.4084    0.0000 C   0  0  2  0  0  0
    5.0000    6.7358    0.0000 C   0  0
    5.4887    6.0632    0.0000 C   0  0  1  0  0  0
    6.9520    7.6402    0.0000 C   0  0
    7.6720    7.2245    0.0000 C   0  0
    6.9520    5.8314    0.0000 C   0  0
    7.6720    6.2471    0.0000 C   0  0
    8.3920    5.8314    0.0000 C   0  0  2  0  0  0
    9.1120    6.2471    0.0000 C   0  0
    9.8320    5.8314    0.0000 C   0  0
   10.5521    6.2471    0.0000 C   0  0
   11.2721    5.8314    0.0000 C   0  0  1  0  0  0
   11.9921    6.2471    0.0000 C   0  0
    5.2318    8.1991    0.0000 O   0  0
    8.3920    5.0000    0.0000 O   0  0
    8.5034    7.2245    0.0000 C   0  0
    9.2234    7.6402    0.0000 C   0  0
    9.9434    7.2245    0.0000 C   0  0
   10.6634    7.6402    0.0000 C   0  0
   11.3835    7.2245    0.0000 C   0  0
   12.1035    7.6402    0.0000 O   0  0
   11.3835    6.5593    0.0000 O   0  0
    5.2318    5.2725    0.0000 O   0  0
   11.2721    5.0001    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 14 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010042

> <Synonyms>
LMFA03010042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010042

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22050

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    6.5754    6.3049    0.0000 C   0  0  2  0  0  0
    6.5754    7.1267    0.0000 C   0  0  2  0  0  0
    5.7938    7.3807    0.0000 C   0  0  2  0  0  0
    5.3108    6.7158    0.0000 C   0  0
    5.7938    6.0509    0.0000 C   0  0  1  0  0  0
    7.2403    7.6098    0.0000 C   0  0
    7.9520    7.1989    0.0000 C   0  0
    8.6638    7.6098    0.0000 C   0  0
    9.3755    7.1989    0.0000 C   0  0
   10.0872    7.6098    0.0000 C   0  0
   10.7989    7.1989    0.0000 C   0  0
   11.5106    7.6098    0.0000 C   0  0
    7.2403    5.8218    0.0000 C   0  0
    7.9520    6.2327    0.0000 C   0  0
    8.6638    5.8218    0.0000 C   0  0  2  0  0  0
    9.3755    6.2327    0.0000 C   0  0
   10.0872    5.8218    0.0000 C   0  0
   10.7989    6.2327    0.0000 C   0  0
   11.5106    5.8218    0.0000 C   0  0
   12.2224    6.2327    0.0000 C   0  0
   12.2224    7.1989    0.0000 O   0  0
   11.5106    8.4316    0.0000 O   0  0
    8.6638    5.0000    0.0000 O   0  0
    5.0000    7.1680    0.0000 O   0  0
    5.0000    6.2636    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 21  1  0
 12 22  2  0
 15 23  1  6
  3 24  1  6
  5 25  1  6
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010044

> <Synonyms>
LMFA03010044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010044

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
22051

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    5.4849    6.2375    0.0000 C   0  0  1  0  0  0
    6.3099    6.2375    0.0000 C   0  0  1  0  0  0
    6.5648    7.0221    0.0000 C   0  0  2  0  0  0
    5.8974    7.5071    0.0000 C   0  0  2  0  0  0
    5.2300    7.0221    0.0000 C   0  0
    7.2323    7.5071    0.0000 C   0  0
    6.9774    8.2917    0.0000 C   0  0
    6.1523    8.2917    0.0000 O   0  0
    7.0244    5.8250    0.0000 C   0  0
    7.7389    6.2375    0.0000 C   0  0
    8.4533    5.8250    0.0000 C   0  0  2  0  0  0
    9.1678    6.2375    0.0000 C   0  0
    9.8823    5.8250    0.0000 C   0  0
    8.4533    5.0000    0.0000 O   0  0
    5.0000    5.5701    0.0000 O   0  0
    7.4623    8.9591    0.0000 C   0  0
    7.4623    9.7841    0.0000 C   0  0
    8.1768   10.1966    0.0000 C   0  0
    8.8912    9.7841    0.0000 C   0  0
    9.6057   10.1966    0.0000 C   0  0
   10.3202    9.7841    0.0000 O   0  0
    9.6057   11.0216    0.0000 O   0  0
   10.7073    5.8250    0.0000 C   0  0
   11.4217    6.2375    0.0000 C   0  0
   12.1362    5.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  1  0
  7  8  1  0
  4  8  1  6
  2  9  1  1
 10  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 11 14  1  6
  1 15  1  6
  7 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010045

> <Synonyms>
LMFA03010045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010045

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(=C/CCCC(=O)O)\C[C@H]12

> <MMDid>
22052

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  1  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010047

> <Synonyms>
LMFA03010047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010047

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22053

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.0887    0.0000 C   0  0  2  0  0  0
    6.2794    6.9201    0.0000 C   0  0  2  0  0  0
    5.4887    7.1771    0.0000 C   0  0  2  0  0  0
    5.0000    6.5044    0.0000 C   0  0
    5.4887    5.8318    0.0000 C   0  0
    6.9520    7.4088    0.0000 C   0  0
    7.6720    6.9931    0.0000 C   0  0
    6.9520    5.6000    0.0000 C   0  0
    7.6720    6.0157    0.0000 C   0  0
    8.3920    5.6000    0.0000 C   0  0  2  0  0  0
    9.1120    6.0157    0.0000 C   0  0
    9.8320    5.6000    0.0000 C   0  0
   10.5521    6.0157    0.0000 C   0  0
   11.2720    5.6000    0.0000 C   0  0
   11.9921    6.0157    0.0000 C   0  0
    5.2318    7.9677    0.0000 O   0  0
    8.5034    6.9931    0.0000 C   0  0
    9.2234    7.4088    0.0000 C   0  0
    9.9434    6.9931    0.0000 C   0  0
   10.6634    7.4088    0.0000 C   0  0
   11.3835    6.9931    0.0000 C   0  0
   12.1034    7.4088    0.0000 O   0  0
   11.3835    6.3280    0.0000 O   0  0
    5.2318    5.0411    0.0000 O   0  0
    7.8165    5.0000    0.0000 O   0  0
    8.9788    5.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  2  0
 10 25  1  6
 10 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010050

> <Synonyms>
LMFA03010050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010050

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22054

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2802    6.0483    0.0000 C   0  0
    6.2802    6.8802    0.0000 C   0  0  2  0  0  0
    5.4890    7.1373    0.0000 C   0  0  2  0  0  0
    5.0000    6.4643    0.0000 C   0  0
    5.4890    5.7912    0.0000 C   0  0
    6.9533    7.3692    0.0000 C   0  0
    7.6737    6.9533    0.0000 C   0  0
    6.9533    5.5593    0.0000 C   0  0
    7.6737    5.9753    0.0000 C   0  0
    8.3942    5.5593    0.0000 C   0  0
    9.1147    5.9753    0.0000 C   0  0
    9.8351    5.5593    0.0000 C   0  0
   10.5556    5.9753    0.0000 C   0  0
   11.2761    5.5593    0.0000 C   0  0
   11.9966    5.9753    0.0000 C   0  0
    5.2319    7.9285    0.0000 O   0  0
    8.5056    6.9533    0.0000 C   0  0
    9.2262    7.3692    0.0000 C   0  0
    9.9466    6.9533    0.0000 C   0  0
   10.6671    7.3692    0.0000 C   0  0
   11.3876    6.9533    0.0000 C   0  0
   12.1080    7.3692    0.0000 O   0  0
   11.3876    6.2877    0.0000 O   0  0
    5.2319    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010051

> <Synonyms>
LMFA03010051

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010051

> <Canonical_Smiles>
CCCCC\C=C\C=C\1/[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22055

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2782    6.3188    0.0000 C   0  0  2  0  0  0
    6.2782    7.1494    0.0000 C   0  0  2  0  0  0
    5.4882    7.4060    0.0000 C   0  0  2  0  0  0
    5.0000    6.7341    0.0000 C   0  0
    5.4882    6.0621    0.0000 C   0  0
    6.9502    7.6376    0.0000 C   0  0
    7.6695    7.2223    0.0000 C   0  0
    6.9502    5.8306    0.0000 C   0  0
    7.6695    6.2459    0.0000 C   0  0
    8.3888    5.8306    0.0000 C   0  0  2  0  0  0
    9.1081    6.2459    0.0000 C   0  0
    9.8275    5.8306    0.0000 C   0  0
   10.5468    6.2459    0.0000 C   0  0
   11.2661    5.8306    0.0000 C   0  0
   11.9855    6.2459    0.0000 C   0  0
    5.2316    8.1960    0.0000 O   0  0
    8.5001    7.2223    0.0000 C   0  0
    9.2194    7.6376    0.0000 C   0  0
    9.9388    7.2223    0.0000 C   0  0
   10.6581    7.6376    0.0000 C   0  0
   11.3774    7.2223    0.0000 C   0  0
   12.0967    7.6376    0.0000 O   0  0
   11.3774    6.5578    0.0000 O   0  0
    5.2316    5.2721    0.0000 O   0  0
    9.6997    6.8497    0.0000 C   0  0
    8.5149    6.8272    0.0000 C   0  0
    8.3888    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  2  0
 11 25  1  0
 11 26  1  0
 10 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010052

> <Synonyms>
LMFA03010052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010052

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22056

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 15 23  1  6
  5 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010053

> <Synonyms>
LMFA03010053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010053

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO

> <MMDid>
22057

> <Molecular_Formula>
C20H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.26136

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010054

> <Synonyms>
LMFA03010054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010054

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22058

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  1  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  1
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010055

> <Synonyms>
LMFA03010055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010055

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22059

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2696    6.0750    0.0000 C   0  0  2  0  0  0
    6.2696    6.9000    0.0000 C   0  0  2  0  0  0
    5.4849    7.1550    0.0000 C   0  0
    5.0000    6.4875    0.0000 C   0  0
    5.4849    5.8200    0.0000 C   0  0  1  0  0  0
    6.9370    7.3850    0.0000 C   0  0
    7.6514    6.9725    0.0000 C   0  0
    8.3659    7.3850    0.0000 C   0  0
    9.0804    6.9725    0.0000 C   0  0
    9.7948    7.3850    0.0000 C   0  0
   10.5093    6.9725    0.0000 C   0  0
   11.2238    7.3850    0.0000 C   0  0
    6.9370    5.5901    0.0000 C   0  0
    7.6514    6.0026    0.0000 C   0  0
    8.3659    5.5901    0.0000 C   0  0  2  0  0  0
    9.0804    6.0026    0.0000 C   0  0
    9.7948    5.5901    0.0000 C   0  0
   10.5093    6.0026    0.0000 C   0  0
   11.2238    5.5901    0.0000 C   0  0
   11.9383    6.0026    0.0000 C   0  0
    5.2300    7.9396    0.0000 O   0  0
   11.9383    6.9725    0.0000 O   0  0
   11.2238    8.2099    0.0000 O   0  0
    5.2300    5.0355    0.0000 O   0  0
    7.7894    5.0000    0.0000 O   0  0
    8.9489    5.0063    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
  5 24  1  6
 15 25  1  6
 15 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010056

> <Synonyms>
LMFA03010056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010056

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22060

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2704    6.3108    0.0000 C   0  0  2  0  0  0
    6.2704    7.1363    0.0000 C   0  0  2  0  0  0
    5.4852    7.3914    0.0000 C   0  0
    5.0000    6.7235    0.0000 C   0  0
    5.4852    6.0557    0.0000 C   0  0  1  0  0  0
    6.9382    7.6216    0.0000 C   0  0
    7.6532    7.2088    0.0000 C   0  0
    8.3681    7.6216    0.0000 C   0  0
    9.0830    7.2088    0.0000 C   0  0
    9.7979    7.6216    0.0000 C   0  0
   10.5129    7.2088    0.0000 C   0  0
   11.2278    7.6216    0.0000 C   0  0
    6.9382    5.8255    0.0000 C   0  0
    7.6532    6.2383    0.0000 C   0  0
    8.3681    5.8255    0.0000 C   0  0  2  0  0  0
    9.0830    6.2383    0.0000 C   0  0
    9.7979    5.8255    0.0000 C   0  0
   10.5129    6.2383    0.0000 C   0  0
   11.2278    5.8255    0.0000 C   0  0
   11.9428    6.2383    0.0000 C   0  0
    5.2301    8.1766    0.0000 O   0  0
   11.9428    7.2088    0.0000 O   0  0
   11.2278    8.4471    0.0000 O   0  0
    8.3681    5.0000    0.0000 O   0  0
    5.2301    5.2705    0.0000 O   0  0
    9.6472    6.8210    0.0000 C   0  0
    8.4952    6.8179    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
  5 25  1  6
 16 26  1  0
 16 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010057

> <Synonyms>
LMFA03010057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010057

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22061

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0  1  0  0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 C   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010058

> <Synonyms>
LMFA03010058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010058

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=C)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22062

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2816    6.3223    0.0000 C   0  0  2  0  0  0
    6.2816    7.1551    0.0000 C   0  0  2  0  0  0
    5.4895    7.4124    0.0000 C   0  0
    5.0000    6.7387    0.0000 C   0  0
    5.4895    6.0650    0.0000 C   0  0  1  0  0  0
    6.9553    7.6446    0.0000 C   0  0
    7.6765    7.2282    0.0000 C   0  0
    6.9553    5.8328    0.0000 C   0  0
    7.6765    6.2492    0.0000 C   0  0
    8.3977    5.8328    0.0000 C   0  0  2  0  0  0
    9.0981    6.2492    0.0000 C   0  0
    9.8402    5.8328    0.0000 C   0  0
   10.5614    6.2492    0.0000 C   0  0
   11.2826    5.8328    0.0000 C   0  0
   12.0039    6.2492    0.0000 C   0  0
    5.2322    8.2045    0.0000 C   0  0
    8.3977    5.0000    0.0000 O   0  0
    8.5093    7.2282    0.0000 C   0  0
    9.2305    7.6446    0.0000 C   0  0
    9.9517    7.2282    0.0000 C   0  0
   10.6729    7.6446    0.0000 C   0  0
   11.3942    7.2282    0.0000 C   0  0
   12.1154    7.6446    0.0000 O   0  0
   11.3942    6.5620    0.0000 O   0  0
    5.2322    5.2729    0.0000 O   0  0
    8.5205    6.8075    0.0000 C   0  0
    9.6672    6.8370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 11 26  1  0
 11 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010059

> <Synonyms>
LMFA03010059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010059

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=C)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22063

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0  2  0  0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010060

> <Synonyms>
LMFA03010060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010060

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22064

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2802    6.3209    0.0000 C   0  0  2  0  0  0
    6.2802    7.1529    0.0000 C   0  0  2  0  0  0
    5.4890    7.4099    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
    5.4890    6.0639    0.0000 C   0  0
    6.9533    7.6419    0.0000 C   0  0
    7.6737    7.2259    0.0000 C   0  0
    6.9533    5.8319    0.0000 C   0  0
    7.6737    6.2479    0.0000 C   0  0
    8.3942    5.8319    0.0000 C   0  0  2  0  0  0
    9.1147    6.2479    0.0000 C   0  0
    9.8351    5.8319    0.0000 C   0  0
   10.5556    6.2479    0.0000 C   0  0
   11.2761    5.8319    0.0000 C   0  0
   11.9966    6.2479    0.0000 C   0  0
    5.2319    8.2012    0.0000 O   0  0
    8.3942    5.0000    0.0000 O   0  0
    8.5056    7.2259    0.0000 C   0  0
    9.2262    7.6419    0.0000 C   0  0
    9.9466    7.2259    0.0000 C   0  0
   10.6671    7.6419    0.0000 C   0  0
   11.3876    7.2259    0.0000 C   0  0
   12.1080    7.6419    0.0000 O   0  0
   11.3876    6.5603    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010061

> <Synonyms>
LMFA03010061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010061

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22065

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2803    6.3210    0.0000 C   0  0  2  0  0  0
    6.2803    7.1530    0.0000 C   0  0  2  0  0  0
    5.4890    7.4100    0.0000 C   0  0
    5.0000    6.7370    0.0000 C   0  0
    5.4890    6.0639    0.0000 C   0  0
    6.9533    7.6420    0.0000 C   0  0
    7.6738    7.2260    0.0000 C   0  0
    6.9533    5.8320    0.0000 C   0  0
    7.6738    6.2480    0.0000 C   0  0
    8.3944    5.8320    0.0000 C   0  0  2  0  0  0
    9.1149    6.2480    0.0000 C   0  0
    9.8354    5.8320    0.0000 C   0  0
   10.5559    6.2480    0.0000 C   0  0
   11.2764    5.8320    0.0000 C   0  0
   11.9969    6.2480    0.0000 C   0  0
    5.2319    8.2013    0.0000 O   0  0
    8.3944    5.0000    0.0000 O   0  0
    8.5058    7.2260    0.0000 C   0  0
    9.2263    7.6420    0.0000 C   0  0
    9.9468    7.2260    0.0000 C   0  0
   10.6673    7.6420    0.0000 C   0  0
   11.3879    7.2260    0.0000 C   0  0
   12.1084    7.6420    0.0000 O   0  0
   11.3879    6.5604    0.0000 O   0  0
    8.5378    6.8265    0.0000 C   0  0
    9.7042    6.8352    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 11 25  1  0
 11 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010062

> <Synonyms>
LMFA03010062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010062

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1CCC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22066

> <Molecular_Formula>
C22H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.26136

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.0834    0.0000 C   0  0  2  0  0  0
    6.2794    6.9148    0.0000 C   0  0  2  0  0  0
    5.4887    7.1717    0.0000 C   0  0
    5.0000    6.4991    0.0000 C   0  0
    5.4887    5.8265    0.0000 C   0  0  1  0  0  0
    6.9520    7.4035    0.0000 C   0  0
    7.6720    6.9878    0.0000 C   0  0
    6.9520    5.5947    0.0000 C   0  0
    7.6720    6.0104    0.0000 C   0  0
    8.3920    5.5947    0.0000 C   0  0  1  0  0  0
    9.1120    6.0104    0.0000 C   0  0
    9.8320    5.5947    0.0000 C   0  0
   10.5520    6.0104    0.0000 C   0  0
   11.2720    5.5947    0.0000 C   0  0
   11.9921    6.0104    0.0000 C   0  0
    5.2318    7.9624    0.0000 O   0  0
    8.5034    6.9878    0.0000 C   0  0
    9.2234    7.4035    0.0000 C   0  0
    9.9434    6.9878    0.0000 C   0  0
   10.6634    7.4035    0.0000 C   0  0
   11.3834    6.9878    0.0000 C   0  0
   12.1034    7.4035    0.0000 O   0  0
   11.3834    6.3227    0.0000 O   0  0
    5.2318    5.0357    0.0000 O   0  0
    7.8083    5.0027    0.0000 O   0  0
    8.9730    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  1  6
 10 25  1  1
 10 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010063

> <Synonyms>
LMFA03010063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010063

> <Canonical_Smiles>
CCCCC[C@@](C)(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22067

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.0834    0.0000 C   0  0  2  0  0  0
    6.2794    6.9148    0.0000 C   0  0  2  0  0  0
    5.4887    7.1717    0.0000 C   0  0
    5.0000    6.4991    0.0000 C   0  0
    5.4887    5.8265    0.0000 C   0  0  1  0  0  0
    6.9520    7.4035    0.0000 C   0  0
    7.6720    6.9878    0.0000 C   0  0
    6.9520    5.5947    0.0000 C   0  0
    7.6720    6.0104    0.0000 C   0  0
    8.3920    5.5947    0.0000 C   0  0  2  0  0  0
    9.1120    6.0104    0.0000 C   0  0
    9.8320    5.5947    0.0000 C   0  0
   10.5520    6.0104    0.0000 C   0  0
   11.2720    5.5947    0.0000 C   0  0
   11.9921    6.0104    0.0000 C   0  0
    5.2318    7.9624    0.0000 O   0  0
    8.5034    6.9878    0.0000 C   0  0
    9.2234    7.4035    0.0000 C   0  0
    9.9434    6.9878    0.0000 C   0  0
   10.6634    7.4035    0.0000 C   0  0
   11.3834    6.9878    0.0000 C   0  0
   12.1034    7.4035    0.0000 O   0  0
   11.3834    6.3227    0.0000 O   0  0
    5.2318    5.0357    0.0000 O   0  0
    7.8083    5.0027    0.0000 O   0  0
    8.9730    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  1  6
 10 25  1  6
 10 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010064

> <Synonyms>
LMFA03010064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010064

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22068

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2799    6.3206    0.0000 C   0  0  2  0  0  0
    6.2799    7.1523    0.0000 C   0  0  2  0  0  0
    5.4889    7.4093    0.0000 C   0  0
    5.0000    6.7364    0.0000 C   0  0
    5.4889    6.0636    0.0000 C   0  0  1  0  0  0
    6.9527    7.6411    0.0000 C   0  0
    7.6730    7.2253    0.0000 C   0  0
    6.9527    5.8317    0.0000 C   0  0
    7.6730    6.2476    0.0000 C   0  0
    8.3933    5.8317    0.0000 C   0  0  2  0  0  0
    9.1135    6.2476    0.0000 C   0  0
    9.8338    5.8317    0.0000 C   0  0
   10.5541    6.2476    0.0000 C   0  0
   11.2744    5.8317    0.0000 C   0  0
   11.9947    6.2476    0.0000 C   0  0
    5.2319    8.2003    0.0000 O   0  0
    8.3933    5.0000    0.0000 O   0  0
    8.5047    7.2253    0.0000 C   0  0
    9.2250    7.6411    0.0000 C   0  0
    9.9452    7.2253    0.0000 C   0  0
   10.6655    7.6411    0.0000 C   0  0
   11.3858    7.2253    0.0000 C   0  0
   12.1061    7.6411    0.0000 O   0  0
   11.3858    6.5599    0.0000 O   0  0
    5.2319    5.2726    0.0000 O   0  0
    9.6816    6.8349    0.0000 C   0  0
    8.5205    6.8307    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 11 26  1  0
 11 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010065

> <Synonyms>
LMFA03010065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010065

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22069

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    6.2787    6.7344    0.0000 C   0  0  2  0  0  0
    6.2787    7.5653    0.0000 C   0  0  2  0  0  0
    5.4884    7.8221    0.0000 C   0  0
    5.0000    7.1498    0.0000 C   0  0
    5.4884    6.4776    0.0000 C   0  0  1  0  0  0
    6.9510    8.0537    0.0000 C   0  0
    7.6706    7.6383    0.0000 C   0  0
    6.9510    6.2460    0.0000 C   0  0
    7.6706    6.6614    0.0000 C   0  0
    8.3902    6.2460    0.0000 C   0  0  2  0  0  0
    9.1098    6.6614    0.0000 C   0  0
    9.8294    6.2460    0.0000 C   0  0
    5.2317    8.6124    0.0000 O   0  0
    8.3902    5.4150    0.0000 O   0  0
    8.5015    7.6383    0.0000 C   0  0
    9.2212    8.0537    0.0000 C   0  0
    9.9408    7.6383    0.0000 C   0  0
   10.6604    8.0537    0.0000 C   0  0
   11.3800    7.6383    0.0000 C   0  0
   12.0996    8.0537    0.0000 O   0  0
   11.3800    6.9735    0.0000 O   0  0
    5.2317    5.6873    0.0000 O   0  0
    9.8300    5.4150    0.0000 C   0  0
   10.5499    5.0000    0.0000 C   0  0
   11.2692    5.4150    0.0000 C   0  0
   11.2692    6.2460    0.0000 C   0  0
   10.5499    6.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5 22  1  6
 12 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010066

> <Synonyms>
LMFA03010066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010066

> <Canonical_Smiles>
O[C@@H](Cc1ccccc1)\C=C\[C@H]2[C@H](O)CC(=O)[C@@H]2C\C=C/CCCC(=O)O

> <MMDid>
22070

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    6.2935    6.3346    0.0000 C   0  0  2  0  0  0
    6.2935    7.1752    0.0000 C   0  0  2  0  0  0
    5.4941    7.4349    0.0000 C   0  0
    5.0000    6.7549    0.0000 C   0  0
    5.4941    6.0749    0.0000 C   0  0  1  0  0  0
    6.9735    7.6693    0.0000 C   0  0
    7.7015    7.2490    0.0000 C   0  0
    6.9735    5.8406    0.0000 C   0  0
    7.7015    6.2608    0.0000 C   0  0
    8.4294    5.8406    0.0000 C   0  0  2  0  0  0
    9.1574    6.2608    0.0000 C   0  0
    9.8853    5.8406    0.0000 C   0  0
    5.2343    8.2344    0.0000 O   0  0
    8.4294    5.0000    0.0000 O   0  0
    8.5420    7.2490    0.0000 C   0  0
    9.2700    7.6693    0.0000 C   0  0
    9.9979    7.2490    0.0000 C   0  0
   10.7259    7.6693    0.0000 C   0  0
   11.4539    7.2490    0.0000 C   0  0
   12.1818    7.6693    0.0000 O   0  0
   11.4539    6.8707    0.0000 O   0  0
    5.2343    5.2755    0.0000 O   0  0
   10.7259    5.8363    0.0000 C   0  0
   11.1406    5.1052    0.0000 C   0  0
   11.9812    5.1052    0.0000 C   0  0
   12.4069    5.8363    0.0000 C   0  0
   11.9812    6.5674    0.0000 C   0  0
   11.1406    6.5674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5 22  1  6
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010067

> <Synonyms>
LMFA03010067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010067

> <Canonical_Smiles>
O[C@@H](CCc1ccccc1)\C=C\[C@H]2[C@H](O)CC(=O)[C@@H]2C\C=C/CCCC(=O)O

> <MMDid>
22071

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  6
 12 22  1  0
 12 23  2  0
 15 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010068

> <Synonyms>
LMFA03010068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010068

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22072

> <Molecular_Formula>
C20H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.26136

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0  1  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  1
 12 22  1  0
 12 23  2  0
 15 24  1  6
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010069

> <Synonyms>
LMFA03010069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010069

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22073

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0  1  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  1
 12 22  1  0
 12 23  2  0
 15 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010070

> <Synonyms>
LMFA03010070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010070

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1CC[C@@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22074

> <Molecular_Formula>
C20H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.26136

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    7.6872    6.3078    0.0000 C   0  0  2  0  0  0
    7.6872    7.1314    0.0000 C   0  0  2  0  0  0
    6.9039    7.3859    0.0000 C   0  0  2  0  0  0
    6.4198    6.7196    0.0000 C   0  0
    6.9039    6.0533    0.0000 C   0  0  1  0  0  0
    8.3536    5.8236    0.0000 C   0  0
    9.0669    6.2355    0.0000 C   0  0
    9.7802    5.8236    0.0000 C   0  0  2  0  0  0
   10.4935    6.2355    0.0000 C   0  0
   11.2068    5.8236    0.0000 C   0  0
   11.9201    6.2355    0.0000 C   0  0
   12.6334    5.8236    0.0000 C   0  0
   13.3467    6.2355    0.0000 C   0  0
    6.6288    8.0046    0.0000 O   0  0
    9.7802    5.0000    0.0000 O   0  0
    7.9004    7.9270    0.0000 C   0  0
    7.3180    8.5094    0.0000 C   0  0
    6.4943    8.5094    0.0000 C   0  0
    5.7811    8.0976    0.0000 C   0  0
    5.3692    7.3843    0.0000 C   0  0
    5.3692    6.5606    0.0000 C   0  0
    6.4921    5.3399    0.0000 O   0  0
    5.5824    5.7651    0.0000 C   0  0
    5.0000    5.1827    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  3 14  1  6
  8 15  1  6
  2 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  5 22  1  6
 21 23  1  0
 23 22  1  0
 23 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010071

> <Synonyms>
LMFA03010071

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010071

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O2

> <MMDid>
22075

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    6.2650    6.8864    0.0000 C   0  0  2  0  0  0
    6.2650    7.7084    0.0000 C   0  0  2  0  0  0
    5.4832    7.9625    0.0000 C   0  0  2  0  0  0
    5.0000    7.2974    0.0000 C   0  0
    5.4832    6.6324    0.0000 C   0  0  1  0  0  0
    6.9300    8.1916    0.0000 C   0  0
    7.6418    7.7806    0.0000 C   0  0
    6.9300    6.4032    0.0000 C   0  0
    7.6418    6.8142    0.0000 C   0  0
    8.3537    6.4032    0.0000 C   0  0  1  0  0  0
    9.0656    6.8142    0.0000 O   0  0
    5.2292    8.7443    0.0000 O   0  0
    8.4638    7.7806    0.0000 C   0  0
    9.1757    8.1916    0.0000 C   0  0
    5.2292    5.8506    0.0000 O   0  0
    8.3537    5.5812    0.0000 C   0  0
    9.9978    8.1916    0.0000 C   0  0
   10.4088    7.4797    0.0000 C   0  0
    9.9978    6.8089    0.0000 C   0  0
    8.9350    5.0000    0.0000 C   0  0
    9.6469    5.4110    0.0000 C   0  0
   10.3587    5.0000    0.0000 C   0  0
   11.0706    5.4110    0.0000 C   0  0
   10.3973    6.0906    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  1
  3 12  1  6
  7 13  2  0
 14 13  1  0
  5 15  1  6
 10 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 11  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010072

> <Synonyms>
LMFA03010072

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010072

> <Canonical_Smiles>
CCCCC[C@@H]1OC(=O)CCC\C=C/C[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2\C=C\1

> <MMDid>
22076

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    8.4764    7.2073    0.0000 C   0  0
    9.1909    7.6198    0.0000 C   0  0
    9.9054    7.2073    0.0000 C   0  0
   10.6198    7.6198    0.0000 C   0  0
   11.3343    7.2073    0.0000 C   0  0
   12.0488    7.6198    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   12.7633    7.2073    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  6
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010073

> <Synonyms>
LMFA03010073

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010073

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCCOC

> <MMDid>
22077

> <Molecular_Formula>
C21H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.27701

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2790    6.3197    0.0000 C   0  0  2  0  0  0
    6.2790    7.1509    0.0000 C   0  0  2  0  0  0
    5.4885    7.4077    0.0000 C   0  0  2  0  0  0
    5.0000    6.7353    0.0000 C   0  0
    5.4885    6.0629    0.0000 C   0  0  1  0  0  0
    6.9514    7.6394    0.0000 C   0  0
    7.6712    7.2238    0.0000 C   0  0
    6.9514    5.8312    0.0000 C   0  0
    7.6712    6.2467    0.0000 C   0  0
    8.3911    5.8312    0.0000 C   0  0  2  0  0  0
    9.1108    6.2467    0.0000 C   0  0
    9.8306    5.8312    0.0000 C   0  0
   10.5505    6.2467    0.0000 C   0  0
   11.2702    5.8312    0.0000 C   0  0
   11.9901    6.2467    0.0000 C   0  0
    5.2317    8.1982    0.0000 O   0  0
    8.3911    5.0000    0.0000 O   0  0
    8.5024    7.2238    0.0000 C   0  0
    9.2222    7.6394    0.0000 C   0  0
    9.9420    7.2238    0.0000 C   0  0
   10.6618    7.6394    0.0000 C   0  0
   11.3816    7.2238    0.0000 C   0  0
   12.1014    7.6394    0.0000 N   0  0
   11.3816    6.5589    0.0000 O   0  0
    5.2317    5.2724    0.0000 O   0  0
   12.8212    7.2238    0.0000 C   0  0
   12.1014    8.4705    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010074

> <Synonyms>
LMFA03010074

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010074

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)N(C)C

> <MMDid>
22078

> <Molecular_Formula>
C22H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.287909

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    6.2787    6.3193    0.0000 C   0  0  2  0  0  0
    6.2787    7.1503    0.0000 C   0  0  2  0  0  0
    5.4884    7.4070    0.0000 C   0  0  2  0  0  0
    5.0000    6.7348    0.0000 C   0  0
    5.4884    6.0626    0.0000 C   0  0  1  0  0  0
    6.9509    7.6387    0.0000 C   0  0
    7.6705    7.2232    0.0000 C   0  0
    6.9509    5.8309    0.0000 C   0  0
    7.6705    6.2464    0.0000 C   0  0
    8.3902    5.8309    0.0000 C   0  0  2  0  0  0
    9.1097    6.2464    0.0000 C   0  0
    9.8293    5.8309    0.0000 C   0  0
   10.5490    6.2464    0.0000 C   0  0
   11.2686    5.8309    0.0000 C   0  0
   11.9882    6.2464    0.0000 C   0  0
    5.2317    8.1973    0.0000 O   0  0
    8.3902    5.0000    0.0000 O   0  0
    8.5014    7.2232    0.0000 C   0  0
    9.2211    7.6387    0.0000 C   0  0
    9.9407    7.2232    0.0000 C   0  0
   10.6603    7.6387    0.0000 C   0  0
   11.3799    7.2232    0.0000 C   0  0
   12.0995    7.6387    0.0000 N   0  0
   11.3799    6.5585    0.0000 O   0  0
    5.2317    5.2723    0.0000 O   0  0
   12.8192    7.2232    0.0000 C   0  0
   13.5387    7.6387    0.0000 C   0  0
   14.2583    7.2232    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010075

> <Synonyms>
LMFA03010075

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010075

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO

> <MMDid>
22079

> <Molecular_Formula>
C22H39NO5

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.282824

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    6.2787    6.3193    0.0000 C   0  0  2  0  0  0
    6.2787    7.1503    0.0000 C   0  0  2  0  0  0
    5.4884    7.4070    0.0000 C   0  0  2  0  0  0
    5.0000    6.7348    0.0000 C   0  0
    5.4884    6.0626    0.0000 C   0  0  1  0  0  0
    6.9509    7.6387    0.0000 C   0  0
    7.6705    7.2232    0.0000 C   0  0
    6.9509    5.8309    0.0000 C   0  0
    7.6705    6.2464    0.0000 C   0  0
    8.3902    5.8309    0.0000 C   0  0  2  0  0  0
    9.1097    6.2464    0.0000 C   0  0
    9.8293    5.8309    0.0000 C   0  0
   10.5490    6.2464    0.0000 C   0  0
   11.2686    5.8309    0.0000 C   0  0
   11.9882    6.2464    0.0000 C   0  0
    5.2317    8.1973    0.0000 O   0  0
    8.3902    5.0000    0.0000 O   0  0
    8.5014    7.2232    0.0000 C   0  0
    9.2211    7.6387    0.0000 C   0  0
    9.9407    7.2232    0.0000 C   0  0
   10.6603    7.6387    0.0000 C   0  0
   11.3799    7.2232    0.0000 C   0  0
   12.0995    7.6387    0.0000 O   0  0
   11.3799    6.5585    0.0000 O   0  0
    5.2317    5.2723    0.0000 O   0  0
   12.8192    7.2232    0.0000 C   0  0
   13.5387    7.6387    0.0000 C   0  0
   12.8192    6.3923    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010076

> <Synonyms>
LMFA03010076

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010076

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C

> <MMDid>
22080

> <Molecular_Formula>
C23H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.287575

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2802    6.3209    0.0000 C   0  0  2  0  0  0
    6.2802    7.1529    0.0000 C   0  0  2  0  0  0
    5.4890    7.4099    0.0000 C   0  0  2  0  0  0
    5.0000    6.7369    0.0000 C   0  0
    5.4890    6.0639    0.0000 C   0  0
    6.9533    7.6419    0.0000 C   0  0
    7.6737    7.2259    0.0000 C   0  0
    6.9533    5.8319    0.0000 C   0  0
    7.6737    6.2479    0.0000 C   0  0
    8.3942    5.8319    0.0000 C   0  0  2  0  0  0
    9.1147    6.2479    0.0000 C   0  0
    9.8351    5.8319    0.0000 C   0  0
   10.5556    6.2479    0.0000 C   0  0
   11.2761    5.8319    0.0000 C   0  0
   11.9966    6.2479    0.0000 C   0  0
    5.2319    8.2012    0.0000 O   0  0
    8.3942    5.0000    0.0000 O   0  0
    8.5056    7.2259    0.0000 C   0  0
    9.2262    7.6419    0.0000 C   0  0
    9.9466    7.2259    0.0000 C   0  0
   10.6671    7.6419    0.0000 C   0  0
   11.3876    7.2259    0.0000 C   0  0
   12.1080    7.6419    0.0000 O   0  0
   11.3876    6.5603    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010078

> <Synonyms>
LMFA03010078

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010078

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1CC[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22081

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0  1  0  0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010079

> <Synonyms>
LMFA03010079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010079

> <Canonical_Smiles>
CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22082

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    6.2930    6.3341    0.0000 C   0  0  2  0  0  0
    6.2930    7.1743    0.0000 C   0  0  2  0  0  0
    5.4939    7.4339    0.0000 C   0  0  2  0  0  0
    5.0000    6.7542    0.0000 C   0  0
    5.4939    6.0745    0.0000 C   0  0  1  0  0  0
    6.9727    7.6682    0.0000 C   0  0
    7.7003    7.2481    0.0000 C   0  0
    6.9727    5.8402    0.0000 C   0  0
    7.7003    6.2603    0.0000 C   0  0
    8.4280    5.8402    0.0000 C   0  0  2  0  0  0
    9.1556    6.2603    0.0000 C   0  0
    9.8833    5.8402    0.0000 C   0  0
    5.2342    8.2330    0.0000 O   0  0
    8.4280    5.0000    0.0000 O   0  0
    8.5405    7.2481    0.0000 C   0  0
    9.2682    7.6682    0.0000 C   0  0
    9.9959    7.2481    0.0000 C   0  0
   10.7235    7.6682    0.0000 C   0  0
   11.4512    7.2481    0.0000 C   0  0
   12.1788    7.6682    0.0000 O   0  0
   11.4512    6.8490    0.0000 O   0  0
    5.2342    5.2754    0.0000 O   0  0
   10.7235    5.8402    0.0000 C   0  0
   11.1436    5.1126    0.0000 C   0  0
   11.9838    5.1126    0.0000 C   0  0
   12.4039    5.8402    0.0000 C   0  0
   11.9838    6.5678    0.0000 C   0  0
   11.1436    6.5678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  6
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5 22  1  6
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010081

> <Synonyms>
LMFA03010081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010081

> <Canonical_Smiles>
O[C@@H](CCc1ccccc1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)O

> <MMDid>
22083

> <Molecular_Formula>
C23H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.224975

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2799    6.3206    0.0000 C   0  0  2  0  0  0
    6.2799    7.1523    0.0000 C   0  0  2  0  0  0
    5.4889    7.4093    0.0000 C   0  0  1  0  0  0
    5.0000    6.7365    0.0000 C   0  0
    5.4889    6.0636    0.0000 C   0  0  1  0  0  0
    6.9527    7.6412    0.0000 C   0  0
    7.6729    7.2253    0.0000 C   0  0
    6.9527    5.8317    0.0000 C   0  0
    7.6729    6.2475    0.0000 C   0  0
    8.3933    5.8317    0.0000 C   0  0  2  0  0  0
    9.1135    6.2475    0.0000 C   0  0
    9.8338    5.8317    0.0000 C   0  0
   10.5541    6.2475    0.0000 C   0  0
   11.2743    5.8317    0.0000 C   0  0
   11.9946    6.2475    0.0000 C   0  0
    5.2319    8.2003    0.0000 O   0  0
    8.3933    5.0000    0.0000 O   0  0
    8.5047    7.2253    0.0000 C   0  0
    9.2250    7.6412    0.0000 C   0  0
    9.9452    7.2253    0.0000 C   0  0
   10.6655    7.6412    0.0000 C   0  0
   11.3858    7.2253    0.0000 C   0  0
   12.1060    7.6412    0.0000 O   0  0
   11.3858    6.5600    0.0000 O   0  0
    5.2319    5.2726    0.0000 O   0  0
    9.6809    6.8357    0.0000 C   0  0
    8.5255    6.8357    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  1
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 11 26  1  0
 11 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010083

> <Synonyms>
LMFA03010083

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010083

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22084

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2704    6.3108    0.0000 C   0  0  2  0  0  0
    6.2704    7.1364    0.0000 C   0  0  2  0  0  0
    5.4853    7.3915    0.0000 C   0  0
    5.0000    6.7236    0.0000 C   0  0
    5.4853    6.0557    0.0000 C   0  0
    6.9383    7.6216    0.0000 C   0  0
    7.6532    7.2088    0.0000 C   0  0
    8.3682    7.6216    0.0000 C   0  0
    9.0831    7.2088    0.0000 C   0  0
    9.7981    7.6216    0.0000 C   0  0
   10.5131    7.2088    0.0000 C   0  0
   11.2280    7.6216    0.0000 C   0  0
    6.9383    5.8256    0.0000 C   0  0
    7.6532    6.2383    0.0000 C   0  0
    8.3682    5.8256    0.0000 C   0  0  2  0  0  0
    9.0831    6.2383    0.0000 C   0  0
    9.7981    5.8256    0.0000 C   0  0
   10.5131    6.2383    0.0000 C   0  0
   11.2280    5.8256    0.0000 C   0  0
   11.9430    6.2383    0.0000 C   0  0
    5.2302    8.1766    0.0000 O   0  0
   11.9430    7.2088    0.0000 O   0  0
   11.2280    8.4472    0.0000 O   0  0
    8.3682    5.0000    0.0000 O   0  0
    9.6669    6.8221    0.0000 C   0  0
    8.5201    6.8221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
 16 25  1  0
 16 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010085

> <Synonyms>
LMFA03010085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010085

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22085

> <Molecular_Formula>
C22H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.26136

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2768    6.3174    0.0000 C   0  0  2  0  0  0
    6.2768    7.1471    0.0000 C   0  0  2  0  0  0
    5.4877    7.4034    0.0000 C   0  0
    5.0000    6.7322    0.0000 C   0  0
    5.4877    6.0610    0.0000 C   0  0
    6.9480    7.6347    0.0000 C   0  0
    7.6665    7.2199    0.0000 C   0  0
    6.9480    5.8297    0.0000 C   0  0
    7.6665    6.2445    0.0000 C   0  0
    8.3851    5.8297    0.0000 C   0  0  2  0  0  0
    9.1036    6.2445    0.0000 C   0  0
    9.8221    5.8297    0.0000 C   0  0
   10.5406    6.2445    0.0000 C   0  0
   11.2592    5.8297    0.0000 C   0  0
   11.9777    6.2445    0.0000 C   0  0
    5.2313    8.1925    0.0000 O   0  0
    8.3851    5.0000    0.0000 O   0  0
    8.4962    7.2199    0.0000 C   0  0
    9.2147    7.6347    0.0000 C   0  0
    9.9333    7.2199    0.0000 C   0  0
   10.6518    7.6347    0.0000 C   0  0
   11.3703    7.2199    0.0000 C   0  0
   12.0888    7.6347    0.0000 O   0  0
   11.3703    6.5561    0.0000 O   0  0
    9.7318    6.8727    0.0000 C   0  0
    8.5377    6.8312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 11 25  1  0
 11 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010086

> <Synonyms>
LMFA03010086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010086

> <Canonical_Smiles>
CCCCC(C)(C)[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22086

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2856    6.3265    0.0000 C   0  0  2  0  0  0
    6.2856    7.1620    0.0000 C   0  0  2  0  0  0
    5.4911    7.4201    0.0000 C   0  0  2  0  0  0
    5.0000    6.7442    0.0000 C   0  0
    5.4911    6.0684    0.0000 C   0  0  1  0  0  0
    6.9615    7.6530    0.0000 C   0  0
    7.6850    7.2353    0.0000 C   0  0
    8.4086    7.6530    0.0000 C   0  0
    9.1320    7.2353    0.0000 C   0  0
    9.8555    7.6530    0.0000 C   0  0
   10.5791    7.2353    0.0000 O   0  0
    6.9615    5.8354    0.0000 C   0  0
    7.6850    6.2532    0.0000 C   0  0
    8.4086    5.8354    0.0000 C   0  0  2  0  0  0
    9.1320    6.2532    0.0000 C   0  0
    9.8555    5.8354    0.0000 C   0  0
   10.5791    6.2532    0.0000 C   0  0
   11.3026    5.8354    0.0000 C   0  0
   12.0261    6.2532    0.0000 C   0  0
    5.2329    8.2147    0.0000 O   0  0
    8.4086    5.0000    0.0000 O   0  0
    5.2329    5.2738    0.0000 O   0  0
    7.6850    6.6505    0.0000 O   0  0
    9.8555    8.4884    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
 14 21  1  6
  5 22  1  6
  7 23  2  0
 10 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010089

> <Synonyms>
LMFA03010089

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010089

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O

> <MMDid>
22087

> <Molecular_Formula>
C18H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.20424

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2802    6.3209    0.0000 C   0  0  2  0  0  0
    6.2802    7.1529    0.0000 C   0  0  2  0  0  0
    5.4890    7.4099    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
    5.4890    6.0639    0.0000 C   0  0
    6.9533    7.6419    0.0000 C   0  0
    7.6737    7.2259    0.0000 C   0  0
    6.9533    5.8319    0.0000 C   0  0
    7.6737    6.2479    0.0000 C   0  0
    8.3942    5.8319    0.0000 C   0  0  1  0  0  0
    9.1147    6.2479    0.0000 C   0  0
    9.8351    5.8319    0.0000 C   0  0
   10.5557    6.2479    0.0000 C   0  0
   11.2761    5.8319    0.0000 C   0  0
   11.9966    6.2479    0.0000 C   0  0
    5.2319    8.2012    0.0000 O   0  0
    8.3942    5.0000    0.0000 O   0  0
    8.5057    7.2259    0.0000 C   0  0
    9.2262    7.6419    0.0000 C   0  0
    9.9466    7.2259    0.0000 C   0  0
   10.6671    7.6419    0.0000 C   0  0
   11.3876    7.2259    0.0000 C   0  0
   12.1081    7.6419    0.0000 O   0  0
   11.3876    6.5604    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010092

> <Synonyms>
LMFA03010092

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010092

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22088

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0  1  0  0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  1  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010094

> <Synonyms>
LMFA03010094

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010094

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22089

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.3201    0.0000 C   0  0  2  0  0  0
    6.2794    7.1515    0.0000 C   0  0  2  0  0  0
    5.4887    7.4084    0.0000 C   0  0
    5.0000    6.7358    0.0000 C   0  0
    5.4887    6.0632    0.0000 C   0  0  1  0  0  0
    6.9520    7.6402    0.0000 C   0  0
    7.6720    7.2245    0.0000 C   0  0
    6.9520    5.8314    0.0000 C   0  0
    7.6720    6.2471    0.0000 C   0  0
    8.3920    5.8314    0.0000 C   0  0  1  0  0  0
    9.1120    6.2471    0.0000 C   0  0
    9.8320    5.8314    0.0000 C   0  0
   10.5520    6.2471    0.0000 C   0  0
   11.2720    5.8314    0.0000 C   0  0
   11.9921    6.2471    0.0000 C   0  0
    5.2318    8.1991    0.0000 O   0  0
    8.3920    5.0000    0.0000 O   0  0
    8.5034    7.2245    0.0000 C   0  0
    9.2234    7.6402    0.0000 C   0  0
    9.9434    7.2245    0.0000 C   0  0
   10.6634    7.6402    0.0000 C   0  0
   11.3834    7.2245    0.0000 C   0  0
   12.1034    7.6402    0.0000 O   0  0
   11.3834    6.5593    0.0000 O   0  0
    5.2318    5.2725    0.0000 O   0  0
   12.8235    7.2245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010095

> <Synonyms>
LMFA03010095

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010095

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC

> <MMDid>
22090

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    7.4863    7.2934    0.0000 C   0  0  2  0  0  0
    7.4863    8.1243    0.0000 C   0  0  2  0  0  0
    6.6960    8.3811    0.0000 C   0  0  2  0  0  0
    6.2076    7.7089    0.0000 C   0  0
    6.6960    7.0366    0.0000 C   0  0  1  0  0  0
    8.1585    8.6127    0.0000 C   0  0
    8.8781    8.1973    0.0000 C   0  0
    8.1585    6.8050    0.0000 C   0  0
    8.8781    7.2204    0.0000 C   0  0
    9.5978    6.8050    0.0000 C   0  0  2  0  0  0
   10.3174    7.2204    0.0000 C   0  0
   11.0369    6.8050    0.0000 C   0  0
   11.7566    7.2204    0.0000 C   0  0
   12.4762    6.8050    0.0000 C   0  0
   13.1958    7.2204    0.0000 C   0  0
    6.4392    9.1714    0.0000 O   0  0
    9.5978    5.9740    0.0000 O   0  0
    9.7090    8.1973    0.0000 C   0  0
   10.4287    8.6127    0.0000 C   0  0
   11.1483    8.1973    0.0000 C   0  0
   11.8679    8.6127    0.0000 C   0  0
   12.5875    8.1973    0.0000 C   0  0
   13.3071    8.6127    0.0000 O   0  0
   12.5875    7.5325    0.0000 O   0  0
    6.4392    6.2463    0.0000 O   0  0
    5.7196    5.8309    0.0000 C   0  0
    5.0000    6.2463    0.0000 C   0  0
    5.7196    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010096

> <Synonyms>
LMFA03010096

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010096

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)C[C@H]1OC(=O)C

> <MMDid>
22091

> <Molecular_Formula>
C22H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.25119

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    7.4857    7.2928    0.0000 C   0  0  2  0  0  0
    7.4857    8.1235    0.0000 C   0  0  2  0  0  0
    6.6956    8.3802    0.0000 C   0  0  2  0  0  0
    6.2073    7.7082    0.0000 C   0  0
    6.6956    7.0361    0.0000 C   0  0  1  0  0  0
    8.1577    8.6118    0.0000 C   0  0
    8.8771    8.1965    0.0000 C   0  0
    8.1577    6.8045    0.0000 C   0  0
    8.8771    7.2199    0.0000 C   0  0
    9.5966    6.8045    0.0000 C   0  0  2  0  0  0
   10.3160    7.2199    0.0000 C   0  0
   11.0354    6.8045    0.0000 C   0  0
   11.7549    7.2199    0.0000 C   0  0
   12.4743    6.8045    0.0000 C   0  0
   13.1938    7.2199    0.0000 C   0  0
    6.4389    9.1703    0.0000 O   0  0
    9.5966    5.9738    0.0000 O   0  0
    9.7079    8.1965    0.0000 C   0  0
   10.4273    8.6118    0.0000 C   0  0
   11.1468    8.1965    0.0000 C   0  0
   11.8662    8.6118    0.0000 C   0  0
   12.5856    8.1965    0.0000 C   0  0
   13.3051    8.6118    0.0000 O   0  0
   12.5856    7.5319    0.0000 O   0  0
    6.4389    6.2460    0.0000 O   0  0
    5.7194    5.8307    0.0000 C   0  0
    5.0000    6.2460    0.0000 C   0  0
    5.7194    5.0000    0.0000 O   0  0
   14.0245    8.1965    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010097

> <Synonyms>
LMFA03010097

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010097

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC)[C@@H](O)C[C@H]1OC(=O)C

> <MMDid>
22092

> <Molecular_Formula>
C23H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.26684

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    7.5759    7.3761    0.0000 C   0  0  2  0  0  0
    7.5759    8.2370    0.0000 C   0  0  2  0  0  0
    6.7572    8.5030    0.0000 C   0  0  2  0  0  0
    6.2511    7.8065    0.0000 C   0  0
    6.7572    7.1101    0.0000 C   0  0  1  0  0  0
    8.2724    8.7430    0.0000 C   0  0
    9.0179    8.3126    0.0000 C   0  0
    8.2724    6.8701    0.0000 C   0  0
    9.0179    7.3005    0.0000 C   0  0
    9.7635    6.8701    0.0000 C   0  0  2  0  0  0
   10.5091    7.3005    0.0000 C   0  0
   11.2546    6.8701    0.0000 C   0  0
   12.0002    7.3005    0.0000 C   0  0
   12.7458    6.8701    0.0000 C   0  0
   13.4914    7.3005    0.0000 C   0  0
    6.4911    9.3218    0.0000 O   0  0
    9.7635    6.0092    0.0000 O   0  0
    9.8788    8.3126    0.0000 C   0  0
   10.6245    8.7430    0.0000 C   0  0
   11.3700    8.3126    0.0000 C   0  0
   12.1155    8.7430    0.0000 C   0  0
   12.8611    8.3126    0.0000 C   0  0
   13.6067    8.7430    0.0000 O   0  0
   12.8611    7.6238    0.0000 O   0  0
    6.4911    6.2913    0.0000 O   0  0
    5.7455    5.8608    0.0000 C   0  0
    5.0000    6.2913    0.0000 C   0  0
    5.7455    5.0000    0.0000 O   0  0
   12.0002    7.9676    0.0000 O   0  0
   11.2988    7.6150    0.0000 C   0  0
   10.7608    7.9379    0.0000 C   0  0
   11.2988    7.2277    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010098

> <Synonyms>
LMFA03010098

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010098

> <Canonical_Smiles>
CCC(CC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)C[C@H]1OC(=O)C)OC(=O)C

> <MMDid>
22093

> <Molecular_Formula>
C24H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.25667

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    7.5725    7.3730    0.0000 C   0  0  2  0  0  0
    7.5725    8.2327    0.0000 C   0  0  2  0  0  0
    6.7548    8.4984    0.0000 C   0  0  2  0  0  0
    6.2495    7.8028    0.0000 C   0  0
    6.7548    7.1073    0.0000 C   0  0  1  0  0  0
    8.2681    8.7381    0.0000 C   0  0
    9.0127    8.3082    0.0000 C   0  0
    8.2681    6.8676    0.0000 C   0  0
    9.0127    7.2975    0.0000 C   0  0
    9.7573    6.8676    0.0000 C   0  0  2  0  0  0
   10.5018    7.2975    0.0000 C   0  0
   11.2464    6.8676    0.0000 C   0  0
   11.9910    7.2975    0.0000 C   0  0
   12.7356    6.8676    0.0000 C   0  0
   13.4802    7.2975    0.0000 C   0  0
    6.4892    9.3161    0.0000 O   0  0
    9.7573    6.0078    0.0000 O   0  0
    9.8724    8.3082    0.0000 C   0  0
   10.6170    8.7381    0.0000 C   0  0
   11.3616    8.3082    0.0000 C   0  0
   12.1062    8.7381    0.0000 C   0  0
   12.8508    8.3082    0.0000 C   0  0
   13.5953    8.7381    0.0000 O   0  0
   12.8508    7.6204    0.0000 O   0  0
    6.4892    6.2896    0.0000 O   0  0
    5.7446    5.8597    0.0000 C   0  0
    5.0000    6.2896    0.0000 C   0  0
    5.7446    5.0000    0.0000 O   0  0
   11.9910    7.9637    0.0000 O   0  0
   11.2905    7.6116    0.0000 C   0  0
   10.7532    7.9340    0.0000 C   0  0
   11.2905    7.2248    0.0000 O   0  0
   14.3399    8.3082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010099

> <Synonyms>
LMFA03010099

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010099

> <Canonical_Smiles>
CCC(CC[C@H](O)\C=C\[C@H]1[C@@H](C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC)OC(=O)C)OC(=O)C

> <MMDid>
22094

> <Molecular_Formula>
C25H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.27232

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010100

> <Synonyms>
LMFA03010100

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010100

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C\CCCC(=O)O

> <MMDid>
22095

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010101

> <Synonyms>
LMFA03010101

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010101

> <Canonical_Smiles>
CCCCC[C@H](O)C\C=C\1/[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22096

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  1  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010102

> <Synonyms>
LMFA03010102

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010102

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22097

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010103

> <Synonyms>
LMFA03010103

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010103

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=C

> <MMDid>
22098

> <Molecular_Formula>
C21H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.24571

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2251    0.0000 C   0  0
    9.2247    7.6410    0.0000 C   0  0
    9.9449    7.2251    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3854    7.2251    0.0000 C   0  0
   12.1056    7.6410    0.0000 O   0  0
   11.3854    6.5598    0.0000 O   0  0
    5.2319    5.2725    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  2  0
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010104

> <Synonyms>
LMFA03010104

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010104

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=C

> <MMDid>
22099

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2803    6.0773    0.0000 C   0  0  2  0  0  0
    6.2803    6.9092    0.0000 C   0  0  2  0  0  0
    5.4890    7.1664    0.0000 C   0  0  2  0  0  0
    5.0000    6.4932    0.0000 C   0  0
    5.4890    5.8202    0.0000 C   0  0
    6.9533    7.3982    0.0000 C   0  0
    7.6738    6.9823    0.0000 C   0  0
    6.9533    5.5883    0.0000 C   0  0
    7.6738    6.0042    0.0000 C   0  0
    8.3943    5.5883    0.0000 C   0  0  1  0  0  0
    9.1148    6.0042    0.0000 C   0  0
    9.8353    5.5883    0.0000 C   0  0
   10.5558    6.0042    0.0000 C   0  0
   11.2763    5.5883    0.0000 C   0  0
   11.9968    6.0042    0.0000 C   0  0
    5.2319    7.9576    0.0000 O   0  0
    8.5058    6.9823    0.0000 C   0  0
    9.2263    7.3982    0.0000 C   0  0
    9.9468    6.9823    0.0000 C   0  0
   10.6672    7.3982    0.0000 C   0  0
   11.3878    6.9823    0.0000 C   0  0
   12.1083    7.3982    0.0000 O   0  0
   11.3878    6.3167    0.0000 O   0  0
    5.2319    5.0289    0.0000 O   0  0
    7.8268    5.0000    0.0000 O   0  0
    8.9826    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  2  0
 10 25  1  1
 10 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010105

> <Synonyms>
LMFA03010105

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010105

> <Canonical_Smiles>
CCCCC[C@@](C)(O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22100

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  2  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
  5 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010106

> <Synonyms>
LMFA03010106

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010106

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22101

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 C   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   12.6528    7.6198    0.0000 C   0  0
   13.3672    7.2073    0.0000 O   0  0
   12.6528    8.4448    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 15 23  1  6
  5 24  1  6
 22 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010108

> <Synonyms>
LMFA03010108

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010108

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)O

> <MMDid>
22102

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    8.4764    7.2073    0.0000 C   0  0
    9.1909    7.6198    0.0000 C   0  0
    9.9054    7.2073    0.0000 C   0  0
   10.6198    7.6198    0.0000 C   0  0
   11.3343    7.2073    0.0000 C   0  0
   12.0488    7.6198    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010113

> <Synonyms>
LMFA03010113

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010113

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCCO

> <MMDid>
22103

> <Molecular_Formula>
C20H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.26136

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3899    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6199    0.0000 C   0  0
    7.6514    7.2074    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3660    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7949    5.8250    0.0000 C   0  0
   10.5094    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
    8.3660    5.0000    0.0000 O   0  0
    8.4764    7.2074    0.0000 C   0  0
    9.1910    7.6199    0.0000 C   0  0
    9.9054    7.2074    0.0000 C   0  0
   10.6199    7.6199    0.0000 C   0  0
   11.3344    7.2074    0.0000 C   0  0
   12.0488    7.6199    0.0000 N   0  0
    5.2300    5.2704    0.0000 O   0  0
   12.0488    8.4448    0.0000 C   0  0
   12.7633    7.2074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  6
 23 25  1  0
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010114

> <Synonyms>
LMFA03010114

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010114

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCCN(C)C

> <MMDid>
22104

> <Molecular_Formula>
C22H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.308644

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.3201    0.0000 C   0  0  2  0  0  0
    6.2794    7.1515    0.0000 C   0  0  2  0  0  0
    5.4887    7.4084    0.0000 C   0  0  2  0  0  0
    5.0000    6.7358    0.0000 C   0  0
    5.4887    6.0632    0.0000 C   0  0  1  0  0  0
    6.9520    7.6402    0.0000 C   0  0
    7.6720    7.2245    0.0000 C   0  0
    6.9520    5.8314    0.0000 C   0  0
    7.6720    6.2471    0.0000 C   0  0
    8.3920    5.8314    0.0000 C   0  0  2  0  0  0
    9.1120    6.2471    0.0000 C   0  0
    9.8320    5.8314    0.0000 C   0  0
   10.5520    6.2471    0.0000 C   0  0
   11.2720    5.8314    0.0000 C   0  0
   11.9921    6.2471    0.0000 C   0  0
    5.2318    8.1991    0.0000 O   0  0
    8.3920    5.0000    0.0000 O   0  0
    8.5034    7.2245    0.0000 C   0  0
    9.2234    7.6402    0.0000 C   0  0
    9.9434    7.2245    0.0000 C   0  0
   10.6634    7.6402    0.0000 C   0  0
   11.3834    7.2245    0.0000 C   0  0
   12.1034    7.6402    0.0000 O   0  0
   11.3834    6.5593    0.0000 O   0  0
    5.2318    5.2725    0.0000 O   0  0
   12.8235    7.2245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010115

> <Synonyms>
LMFA03010115

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010115

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC

> <MMDid>
22105

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2790    6.3197    0.0000 C   0  0  2  0  0  0
    6.2790    7.1509    0.0000 C   0  0  2  0  0  0
    5.4885    7.4077    0.0000 C   0  0  2  0  0  0
    5.0000    6.7353    0.0000 C   0  0
    5.4885    6.0629    0.0000 C   0  0  1  0  0  0
    6.9514    7.6394    0.0000 C   0  0
    7.6712    7.2238    0.0000 C   0  0
    6.9514    5.8312    0.0000 C   0  0
    7.6712    6.2467    0.0000 C   0  0
    8.3911    5.8312    0.0000 C   0  0  2  0  0  0
    9.1108    6.2467    0.0000 C   0  0
    9.8306    5.8312    0.0000 C   0  0
   10.5505    6.2467    0.0000 C   0  0
   11.2703    5.8312    0.0000 C   0  0
   11.9901    6.2467    0.0000 C   0  0
    5.2317    8.1982    0.0000 O   0  0
    8.3911    5.0000    0.0000 O   0  0
    8.5024    7.2238    0.0000 C   0  0
    9.2222    7.6394    0.0000 C   0  0
    9.9420    7.2238    0.0000 C   0  0
   10.6618    7.6394    0.0000 C   0  0
   11.3816    7.2238    0.0000 C   0  0
   12.1014    7.6394    0.0000 O   0  0
   11.3816    6.5589    0.0000 O   0  0
    5.2317    5.2724    0.0000 O   0  0
   12.7099    5.8312    0.0000 C   0  0
   13.4297    6.2467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 26 15  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010120

> <Synonyms>
LMFA03010120

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010120

> <Canonical_Smiles>
CCCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22106

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2794    6.0765    0.0000 C   0  0  2  0  0  0
    6.2794    6.9079    0.0000 C   0  0  2  0  0  0
    5.4887    7.1649    0.0000 C   0  0  2  0  0  0
    5.0000    6.4922    0.0000 C   0  0
    5.4887    5.8196    0.0000 C   0  0  1  0  0  0
    6.9520    7.3966    0.0000 C   0  0
    7.6720    6.9809    0.0000 C   0  0
    6.9520    5.5879    0.0000 C   0  0
    7.6720    6.0036    0.0000 C   0  0
    8.3920    5.5879    0.0000 C   0  0  1  0  0  0
    9.1120    6.0036    0.0000 C   0  0
    9.8320    5.5879    0.0000 C   0  0
   10.5521    6.0036    0.0000 C   0  0
   11.2720    5.5879    0.0000 C   0  0
   11.9921    6.0036    0.0000 C   0  0
    5.2318    7.9556    0.0000 O   0  0
    8.5034    6.9809    0.0000 C   0  0
    9.2234    7.3966    0.0000 C   0  0
    9.9434    6.9809    0.0000 C   0  0
   10.6634    7.3966    0.0000 C   0  0
   11.3834    6.9809    0.0000 C   0  0
   12.1034    7.3966    0.0000 O   0  0
   11.3834    6.3158    0.0000 O   0  0
    5.2318    5.0289    0.0000 O   0  0
    7.8041    5.0000    0.0000 O   0  0
    8.9799    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  1  6
 10 25  1  1
 10 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010121

> <Synonyms>
LMFA03010121

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010121

> <Canonical_Smiles>
CCCCC[C@@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22107

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2790    6.0762    0.0000 C   0  0  2  0  0  0
    6.2790    6.9074    0.0000 C   0  0  2  0  0  0
    5.4885    7.1643    0.0000 C   0  0  2  0  0  0
    5.0000    6.4918    0.0000 C   0  0
    5.4885    5.8194    0.0000 C   0  0  1  0  0  0
    6.9514    7.3959    0.0000 C   0  0
    7.6712    6.9803    0.0000 C   0  0
    6.9514    5.5877    0.0000 C   0  0
    7.6712    6.0033    0.0000 C   0  0
    8.3911    5.5877    0.0000 C   0  0  2  0  0  0
    9.1108    6.0033    0.0000 C   0  0
    9.8306    5.5877    0.0000 C   0  0
   10.5504    6.0033    0.0000 C   0  0
   11.2702    5.5877    0.0000 C   0  0
   11.9901    6.0033    0.0000 C   0  0
    5.2317    7.9548    0.0000 O   0  0
    8.5024    6.9803    0.0000 C   0  0
    9.2222    7.3959    0.0000 C   0  0
    9.9420    6.9803    0.0000 C   0  0
   10.6618    7.3959    0.0000 C   0  0
   11.3816    6.9803    0.0000 C   0  0
   12.1014    7.3959    0.0000 O   0  0
   11.3816    6.3154    0.0000 O   0  0
    5.2317    5.0289    0.0000 O   0  0
    7.8033    5.0000    0.0000 O   0  0
    8.9787    5.0000    0.0000 C   0  0
   12.8212    6.9803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5 24  1  6
 10 25  1  6
 10 26  1  1
 22 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010122

> <Synonyms>
LMFA03010122

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010122

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC

> <MMDid>
22108

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    6.2930    6.3341    0.0000 C   0  0  2  0  0  0
    6.2930    7.1743    0.0000 C   0  0  2  0  0  0
    5.4939    7.4339    0.0000 C   0  0  2  0  0  0
    5.0000    6.7542    0.0000 C   0  0
    5.4939    6.0745    0.0000 C   0  0  1  0  0  0
    6.9727    7.6682    0.0000 C   0  0
    7.7003    7.2481    0.0000 C   0  0
    6.9727    5.8402    0.0000 C   0  0
    7.7003    6.2603    0.0000 C   0  0
    8.4280    5.8402    0.0000 C   0  0  2  0  0  0
    9.1556    6.2603    0.0000 C   0  0
    9.8833    5.8402    0.0000 C   0  0
    5.2342    8.2330    0.0000 O   0  0
    8.4280    5.0000    0.0000 O   0  0
    8.5405    7.2481    0.0000 C   0  0
    9.2682    7.6682    0.0000 C   0  0
    9.9959    7.2481    0.0000 C   0  0
   10.7235    7.6682    0.0000 C   0  0
   11.4512    7.2481    0.0000 C   0  0
   12.1788    7.6682    0.0000 N   0  0
   11.4512    6.8490    0.0000 O   0  0
    5.2342    5.2754    0.0000 O   0  0
   10.7235    5.8402    0.0000 C   0  0
   11.1436    5.1126    0.0000 C   0  0
   11.9838    5.1126    0.0000 C   0  0
   12.4039    5.8402    0.0000 C   0  0
   11.9838    6.5678    0.0000 C   0  0
   11.1436    6.5678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  6
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5 22  1  6
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010123

> <Synonyms>
LMFA03010123

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010123

> <Canonical_Smiles>
NC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2

> <MMDid>
22109

> <Molecular_Formula>
C23H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.240959

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    6.2907    6.3318    0.0000 C   0  0  2  0  0  0
    6.2907    7.1705    0.0000 C   0  0  2  0  0  0
    5.4930    7.4297    0.0000 C   0  0  2  0  0  0
    5.0000    6.7512    0.0000 C   0  0
    5.4930    6.0726    0.0000 C   0  0  1  0  0  0
    6.9693    7.6636    0.0000 C   0  0
    7.6957    7.2442    0.0000 C   0  0
    6.9693    5.8388    0.0000 C   0  0
    7.6957    6.2581    0.0000 C   0  0
    8.4221    5.8388    0.0000 C   0  0  2  0  0  0
    9.1485    6.2581    0.0000 C   0  0
    9.8748    5.8388    0.0000 C   0  0
    5.2338    8.2274    0.0000 O   0  0
    8.4221    5.0000    0.0000 O   0  0
    8.5344    7.2442    0.0000 C   0  0
    9.2609    7.6636    0.0000 C   0  0
    9.9872    7.2442    0.0000 C   0  0
   10.7136    7.6636    0.0000 C   0  0
   11.4400    7.2442    0.0000 C   0  0
   12.1664    7.6636    0.0000 O   0  0
   11.4400    6.8458    0.0000 O   0  0
    5.2338    5.2749    0.0000 O   0  0
   10.7136    5.8388    0.0000 C   0  0
   11.1330    5.1124    0.0000 C   0  0
   11.9717    5.1124    0.0000 C   0  0
   12.3911    5.8388    0.0000 C   0  0
   11.9717    6.5651    0.0000 C   0  0
   11.1330    6.5651    0.0000 C   0  0
   12.8928    7.2442    0.0000 C   0  0
   13.6192    7.6636    0.0000 C   0  0
   12.8928    6.4054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  6
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  5 22  1  6
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 20 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010124

> <Synonyms>
LMFA03010124

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010124

> <Canonical_Smiles>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2

> <MMDid>
22110

> <Molecular_Formula>
C26H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.271925

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    5.4849    6.2375    0.0000 C   0  0  1  0  0  0
    6.3099    6.2375    0.0000 C   0  0  1  0  0  0
    6.5648    7.0221    0.0000 C   0  0  2  0  0  0
    5.8974    7.5071    0.0000 C   0  0  1  0  0  0
    5.2300    7.0221    0.0000 C   0  0
    7.2323    7.5071    0.0000 C   0  0
    6.9773    8.2917    0.0000 C   0  0  1  0  0  0
    6.1523    8.2917    0.0000 O   0  0
    7.0244    5.8250    0.0000 C   0  0
    7.7389    6.2375    0.0000 C   0  0
    8.4533    5.8250    0.0000 C   0  0  2  0  0  0
    9.1678    6.2375    0.0000 C   0  0
    9.8823    5.8250    0.0000 C   0  0
   10.5967    6.2375    0.0000 C   0  0
   11.3112    5.8250    0.0000 C   0  0
   12.0257    6.2375    0.0000 C   0  0
    8.4533    5.0000    0.0000 O   0  0
    5.0000    5.5701    0.0000 O   0  0
    7.6919    8.7042    0.0000 C   0  0
    8.4063    8.2917    0.0000 C   0  0
    9.1208    8.7042    0.0000 C   0  0
    9.8353    8.2917    0.0000 C   0  0
   10.5497    8.7042    0.0000 C   0  0
   11.2642    8.2917    0.0000 O   0  0
   10.5497    9.5292    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  1  0
  7  8  1  1
  4  8  1  1
  2  9  1  1
 10  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 17  1  6
  1 18  1  6
 19  7  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010128

> <Synonyms>
LMFA03010128

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010128

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H]2O[C@@H](CCCCC(=O)O)C[C@H]12

> <MMDid>
22111

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    5.4849    6.2375    0.0000 C   0  0  1  0  0  0
    6.3099    6.2375    0.0000 C   0  0  1  0  0  0
    6.5648    7.0221    0.0000 C   0  0  2  0  0  0
    5.8974    7.5071    0.0000 C   0  0  1  0  0  0
    5.2300    7.0221    0.0000 C   0  0
    7.2323    7.5071    0.0000 C   0  0
    6.9773    8.2917    0.0000 C   0  0  2  0  0  0
    6.1523    8.2917    0.0000 O   0  0
    7.0244    5.8250    0.0000 C   0  0
    7.7389    6.2375    0.0000 C   0  0
    8.4533    5.8250    0.0000 C   0  0  2  0  0  0
    9.1678    6.2375    0.0000 C   0  0
    9.8823    5.8250    0.0000 C   0  0
   10.5967    6.2375    0.0000 C   0  0
   11.3112    5.8250    0.0000 C   0  0
   12.0257    6.2375    0.0000 C   0  0
    8.4533    5.0000    0.0000 O   0  0
    5.0000    5.5701    0.0000 O   0  0
    7.6919    8.7042    0.0000 C   0  0
    8.4063    8.2917    0.0000 C   0  0
    9.1208    8.7042    0.0000 C   0  0
    9.8353    8.2917    0.0000 C   0  0
   10.5497    8.7042    0.0000 C   0  0
   11.2642    8.2917    0.0000 O   0  0
   10.5497    9.5292    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  1  0
  7  8  1  6
  4  8  1  1
  2  9  1  1
 10  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 17  1  6
  1 18  1  6
 19  7  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010129

> <Synonyms>
LMFA03010129

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010129

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H]2O[C@H](CCCCC(=O)O)C[C@H]12

> <MMDid>
22112

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0  2  0  0  0
    6.2798    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4091    0.0000 C   0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2252    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0  3  0  0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2252    0.0000 C   0  0
    9.2248    7.6410    0.0000 C   0  0
    9.9450    7.2252    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3855    7.2252    0.0000 C   0  0
   12.1057    7.6410    0.0000 O   0  0
   11.3855    6.5598    0.0000 O   0  0
   11.2740    5.0001    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 14 25  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010130

> <Synonyms>
LMFA03010130

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010130

> <Canonical_Smiles>
CC(O)CCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22113

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2798    6.3205    0.0000 C   0  0
    6.2798    7.1521    0.0000 C   0  0
    5.4888    7.4091    0.0000 C   0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0
    6.9526    7.6410    0.0000 C   0  0
    7.6728    7.2252    0.0000 C   0  0
    6.9526    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0  2  0  0  0
    9.1133    6.2475    0.0000 C   0  0
    9.8335    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2740    5.8317    0.0000 C   0  0  3  0  0  0
   11.9943    6.2475    0.0000 C   0  0
    5.2319    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5045    7.2252    0.0000 C   0  0
    9.2248    7.6410    0.0000 C   0  0
    9.9450    7.2252    0.0000 C   0  0
   10.6652    7.6410    0.0000 C   0  0
   11.3855    7.2252    0.0000 C   0  0
   12.1057    7.6410    0.0000 O   0  0
   11.3855    6.5598    0.0000 O   0  0
   11.2740    5.0001    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 14 25  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010132

> <Synonyms>
LMFA03010132

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010132

> <Canonical_Smiles>
CC(O)CCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(=O)O)C(=O)CC1

> <MMDid>
22114

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3899    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6199    0.0000 C   0  0
    7.6515    7.2074    0.0000 C   0  0
    8.3660    7.6199    0.0000 C   0  0
    9.0804    7.2074    0.0000 O   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6515    6.2375    0.0000 C   0  0
    8.3660    5.8250    0.0000 C   0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7949    5.8250    0.0000 C   0  0
   10.5094    6.2375    0.0000 C   0  0
   11.2239    5.8250    0.0000 C   0  0
   11.9384    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
    8.3660    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   12.6528    5.8251    0.0000 O   0  0
   11.9384    7.0625    0.0000 O   0  0
    8.3660    8.4448    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  2  0
 12 19  2  0
  5 20  1  6
 17 21  1  0
 17 22  2  0
  8 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010136

> <Synonyms>
LMFA03010136

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010136

> <Canonical_Smiles>
O[C@@H]1CC(=O)[C@H](CCC(=O)O)[C@H]1CCC(=O)CCCCC(=O)O

> <MMDid>
22115

> <Molecular_Formula>
C16H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.152205

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3899    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6199    0.0000 C   0  0
    7.6515    7.2074    0.0000 C   0  0
    8.3660    7.6199    0.0000 C   0  0
    9.0804    7.2074    0.0000 O   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6515    6.2375    0.0000 C   0  0
    8.3660    5.8250    0.0000 C   0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7949    5.8250    0.0000 C   0  0
   10.5094    6.2375    0.0000 C   0  0
   11.2239    5.8250    0.0000 C   0  0
   11.9384    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
    8.3660    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
    8.3660    8.4448    0.0000 O   0  0
   12.6528    5.8251    0.0000 O   0  0
   11.9384    7.0625    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  6
 12 19  2  0
  5 20  1  6
  8 21  2  0
 17 22  1  0
 17 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010139

> <Synonyms>
LMFA03010139

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010139

> <Canonical_Smiles>
O[C@@H]1C[C@H](O)[C@H](CCC(=O)O)[C@H]1CCC(=O)CCCCC(=O)O

> <MMDid>
22116

> <Molecular_Formula>
C16H26O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.167855

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2802    6.3209    0.0000 C   0  0  2  0  0  0
    6.2802    7.1529    0.0000 C   0  0  2  0  0  0
    5.4890    7.4099    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
    5.4890    6.0639    0.0000 C   0  0
    6.9533    7.6419    0.0000 C   0  0
    7.6737    7.2259    0.0000 C   0  0
    6.9533    5.8319    0.0000 C   0  0
    7.6737    6.2479    0.0000 C   0  0
    8.3942    5.8319    0.0000 C   0  0  2  0  0  0
    9.1147    6.2479    0.0000 C   0  0
    9.8351    5.8319    0.0000 C   0  0
    5.2319    8.2012    0.0000 O   0  0
    8.3942    5.0000    0.0000 O   0  0
    8.5057    7.2259    0.0000 C   0  0
    9.2262    7.6419    0.0000 C   0  0
    9.9466    7.2259    0.0000 C   0  0
   10.6671    7.6419    0.0000 C   0  0
   11.3876    7.2259    0.0000 C   0  0
   12.1080    7.6419    0.0000 O   0  0
   11.3876    6.5604    0.0000 O   0  0
   10.6671    5.8319    0.0000 C   0  0
   11.3876    6.2479    0.0000 C   0  0
   12.1080    5.8319    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010140

> <Synonyms>
LMFA03010140

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010140

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22117

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    6.2802    6.3209    0.0000 C   0  0
    6.2802    7.1529    0.0000 C   0  0
    5.4890    7.4099    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
    5.4890    6.0639    0.0000 C   0  0
    6.9533    7.6419    0.0000 C   0  0
    7.6737    7.2259    0.0000 C   0  0
    6.9533    5.8319    0.0000 C   0  0
    7.6737    6.2479    0.0000 C   0  0
    8.3942    5.8319    0.0000 C   0  0  2  0  0  0
    9.1147    6.2479    0.0000 C   0  0
    9.8351    5.8319    0.0000 C   0  0
    5.2319    8.2012    0.0000 O   0  0
    8.3942    5.0000    0.0000 O   0  0
    8.5057    7.2259    0.0000 C   0  0
    9.2262    7.6419    0.0000 C   0  0
    9.9466    7.2259    0.0000 C   0  0
   10.6671    7.6419    0.0000 C   0  0
   11.3876    7.2259    0.0000 C   0  0
   12.1080    7.6419    0.0000 O   0  0
   11.3876    6.5604    0.0000 O   0  0
   10.6671    5.8319    0.0000 C   0  0
   11.3876    6.2479    0.0000 C   0  0
   12.1080    5.8319    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010141

> <Synonyms>
LMFA03010141

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010141

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C1=C(C\C=C/CCCC(=O)O)C(=O)CC1

> <MMDid>
22118

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   10.6198    5.8250    0.0000 C   0  0
   11.3343    6.2375    0.0000 C   0  0
   12.0488    5.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  2  0
 12 19  1  0
 12 20  2  0
 15 21  1  6
  5 22  1  6
 17 23  2  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010143

> <Synonyms>
LMFA03010143

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010143

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22119

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  2  0
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010145

> <Synonyms>
LMFA03010145

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010145

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22120

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3899    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5094    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5094    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0  1  0  0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   11.2238    5.0001    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
  5 25  1  6
 19 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010147

> <Synonyms>
LMFA03010147

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010147

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22121

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  2  0
 12 22  1  0
 12 23  2  0
 15 24  1  6
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010148

> <Synonyms>
LMFA03010148

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010148

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C\CCCC(=O)O

> <MMDid>
22122

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2844    6.3252    0.0000 C   0  0  2  0  0  0
    6.2844    7.1598    0.0000 C   0  0  2  0  0  0
    5.4906    7.4177    0.0000 C   0  0  2  0  0  0
    5.0000    6.7425    0.0000 C   0  0
    5.4906    6.0673    0.0000 C   0  0  1  0  0  0
    6.9596    7.6504    0.0000 C   0  0
    7.6824    7.2331    0.0000 C   0  0
    8.4052    7.6504    0.0000 C   0  0
    9.1280    7.2331    0.0000 C   0  0
    9.8508    7.6504    0.0000 C   0  0
   10.5737    7.2331    0.0000 C   0  0
   11.2964    7.6504    0.0000 C   0  0
    6.9596    5.8346    0.0000 C   0  0
    7.6824    6.2519    0.0000 C   0  0
    8.4052    5.8346    0.0000 C   0  0  2  0  0  0
    9.1280    6.2519    0.0000 C   0  0
    9.8508    5.8346    0.0000 C   0  0
    5.2327    8.2115    0.0000 O   0  0
   12.0193    7.2331    0.0000 O   0  0
   11.2964    8.4851    0.0000 O   0  0
    8.4052    5.0000    0.0000 O   0  0
    5.2327    5.2735    0.0000 O   0  0
    7.6824    6.6489    0.0000 O   0  0
   10.6854    5.8346    0.0000 C   0  0
   11.4083    6.2519    0.0000 C   0  0
   12.1311    5.8346    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  6
 12 19  1  0
 12 20  2  0
 15 21  1  6
  5 22  1  6
  7 23  2  0
 17 24  2  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010149

> <Synonyms>
LMFA03010149

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010149

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O

> <MMDid>
22123

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2696    6.3099    0.0000 C   0  0  2  0  0  0
    6.2696    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9370    7.6198    0.0000 C   0  0
    7.6514    7.2073    0.0000 C   0  0
    8.3659    7.6198    0.0000 C   0  0
    9.0804    7.2073    0.0000 C   0  0
    9.7948    7.6198    0.0000 C   0  0
   10.5093    7.2073    0.0000 C   0  0
   11.2238    7.6198    0.0000 C   0  0
    6.9370    5.8250    0.0000 C   0  0
    7.6514    6.2375    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0
    9.0804    6.2375    0.0000 C   0  0
    9.7948    5.8250    0.0000 C   0  0
   10.5093    6.2375    0.0000 C   0  0
   11.2238    5.8250    0.0000 C   0  0
   11.9383    6.2375    0.0000 C   0  0
    5.2300    8.1745    0.0000 O   0  0
   11.9383    7.2073    0.0000 O   0  0
   11.2238    8.4448    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  6
 12 22  1  0
 12 23  2  0
 15 24  2  0
  5 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010150

> <Synonyms>
LMFA03010150

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010150

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22124

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    6.2786    6.3193    0.0000 C   0  0  2  0  0  0
    6.2786    7.1503    0.0000 C   0  0  2  0  0  0
    5.4884    7.4070    0.0000 C   0  0
    5.0000    6.7348    0.0000 C   0  0
    5.4884    6.0625    0.0000 C   0  0  1  0  0  0
    6.9509    7.6387    0.0000 C   0  0
    7.6705    7.2232    0.0000 C   0  0
    6.9509    5.8309    0.0000 C   0  0
    7.6705    6.2464    0.0000 C   0  0
    8.3901    5.8309    0.0000 C   0  0  2  0  0  0
    9.1098    6.2464    0.0000 C   0  0
    9.8294    5.8309    0.0000 C   0  0
   10.5490    6.2464    0.0000 C   0  0
   11.2686    5.8309    0.0000 C   0  0
   11.9882    6.2464    0.0000 C   0  0
    5.2317    8.1972    0.0000 O   0  0
    8.3901    5.0000    0.0000 O   0  0
    8.5014    7.2232    0.0000 C   0  0
    9.2211    7.6387    0.0000 C   0  0
    9.9407    7.2232    0.0000 C   0  0
   10.6603    7.6387    0.0000 C   0  0
   11.3799    7.2232    0.0000 C   0  0
   12.0995    7.6387    0.0000 N   0  0
   11.3799    6.5584    0.0000 O   0  0
    5.2317    5.2722    0.0000 O   0  0
   12.8192    7.2232    0.0000 C   0  0
   13.5387    7.6387    0.0000 C   0  0
   14.2584    7.2232    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010151

> <Synonyms>
LMFA03010151

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010151

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO

> <MMDid>
22125

> <Molecular_Formula>
C22H37NO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.267174

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    6.2786    6.3193    0.0000 C   0  0  2  0  0  0
    6.2786    7.1503    0.0000 C   0  0  2  0  0  0
    5.4884    7.4070    0.0000 C   0  0  2  0  0  0
    5.0000    6.7348    0.0000 C   0  0
    5.4884    6.0625    0.0000 C   0  0
    6.9509    7.6387    0.0000 C   0  0
    7.6705    7.2232    0.0000 C   0  0
    6.9509    5.8309    0.0000 C   0  0
    7.6705    6.2464    0.0000 C   0  0
    8.3901    5.8309    0.0000 C   0  0  2  0  0  0
    9.1098    6.2464    0.0000 C   0  0
    9.8294    5.8309    0.0000 C   0  0
   10.5490    6.2464    0.0000 C   0  0
   11.2686    5.8309    0.0000 C   0  0
   11.9882    6.2464    0.0000 C   0  0
    5.2317    8.1972    0.0000 O   0  0
    8.3901    5.0000    0.0000 O   0  0
    8.5014    7.2232    0.0000 C   0  0
    9.2211    7.6387    0.0000 C   0  0
    9.9407    7.2232    0.0000 C   0  0
   10.6603    7.6387    0.0000 C   0  0
   11.3799    7.2232    0.0000 C   0  0
   12.0995    7.6387    0.0000 N   0  0
   11.3799    6.5584    0.0000 O   0  0
    5.2317    5.2722    0.0000 O   0  0
   12.8192    7.2232    0.0000 C   0  0
   13.5387    7.6387    0.0000 C   0  0
   14.2584    7.2232    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010152

> <Synonyms>
LMFA03010152

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010152

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O

> <MMDid>
22126

> <Molecular_Formula>
C22H37NO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.267174

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2794    6.3202    0.0000 C   0  0  2  0  0  0
    6.2794    7.1516    0.0000 C   0  0  2  0  0  0
    5.4887    7.4085    0.0000 C   0  0
    5.0000    6.7359    0.0000 C   0  0
    5.4887    6.0631    0.0000 C   0  0  1  0  0  0
    6.9521    7.6403    0.0000 C   0  0
    7.6722    7.2246    0.0000 C   0  0
    6.9521    5.8315    0.0000 C   0  0
    7.6722    6.2472    0.0000 C   0  0
    8.3923    5.8315    0.0000 C   0  0  2  0  0  0
    9.1123    6.2472    0.0000 C   0  0
    9.8324    5.8315    0.0000 C   0  0
   10.5525    6.2472    0.0000 C   0  0
   11.2726    5.8315    0.0000 C   0  0
   11.9927    6.2472    0.0000 C   0  0
    5.2318    8.1992    0.0000 O   0  0
    8.3923    5.0000    0.0000 O   0  0
    8.5036    7.2246    0.0000 C   0  0
    9.2237    7.6403    0.0000 C   0  0
    9.9439    7.2246    0.0000 C   0  0
   10.6639    7.6403    0.0000 C   0  0
   11.3840    7.2246    0.0000 C   0  0
   12.1041    7.6403    0.0000 C   0  0
    5.2318    5.2724    0.0000 O   0  0
   12.9429    7.1560    0.0000 C   0  0
   12.9429    6.5729    0.0000 O   0  0
   13.6084    7.5402    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  6
 25 23  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010155

> <Synonyms>
LMFA03010155

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010155

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCCCC(=O)O

> <MMDid>
22127

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2888    6.3299    0.0000 C   0  0  2  0  0  0
    6.2888    7.1674    0.0000 C   0  0  2  0  0  0
    5.4923    7.4262    0.0000 C   0  0  2  0  0  0
    5.0000    6.7486    0.0000 C   0  0
    5.4923    6.0709    0.0000 C   0  0
    6.9664    7.6597    0.0000 C   0  0
    7.6918    7.2409    0.0000 C   0  0
    6.9664    5.8376    0.0000 C   0  0
    7.6918    6.2563    0.0000 C   0  0
    8.4172    5.8376    0.0000 C   0  0  2  0  0  0
    9.1425    6.2563    0.0000 C   0  0
    9.8679    5.8376    0.0000 C   0  0
   10.5932    6.2563    0.0000 C   0  0
   11.3186    5.8376    0.0000 C   0  0
   12.0441    6.2563    0.0000 C   0  0
    5.2335    8.2227    0.0000 O   0  0
    8.4172    5.0000    0.0000 O   0  0
    8.5294    7.2409    0.0000 C   0  0
    9.2547    7.6597    0.0000 C   0  0
    9.9802    7.2409    0.0000 C   0  0
   10.7055    7.6597    0.0000 C   0  0
   11.4308    7.2409    0.0000 C   0  0
   12.1562    7.6597    0.0000 C   0  0
    5.2335    5.2744    0.0000 O   0  0
   12.9094    7.2248    0.0000 C   0  0
   13.5384    7.5880    0.0000 O   0  0
   12.9094    6.6472    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010156

> <Synonyms>
LMFA03010156

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010156

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22128

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2892    6.3303    0.0000 C   0  0  2  0  0  0
    6.2892    7.1681    0.0000 C   0  0  2  0  0  0
    5.4924    7.4270    0.0000 C   0  0  2  0  0  0
    5.0000    6.7492    0.0000 C   0  0
    5.4924    6.0713    0.0000 C   0  0  1  0  0  0
    6.9671    7.6605    0.0000 C   0  0
    7.6926    7.2416    0.0000 C   0  0
    6.9671    5.8378    0.0000 C   0  0
    7.6926    6.2567    0.0000 C   0  0
    8.4183    5.8378    0.0000 C   0  0  2  0  0  0
    9.1439    6.2567    0.0000 C   0  0
    9.8695    5.8378    0.0000 C   0  0
   10.5950    6.2567    0.0000 C   0  0
   11.3207    5.8378    0.0000 C   0  0
   12.0463    6.2567    0.0000 C   0  0
    5.2336    8.2237    0.0000 O   0  0
    8.4183    5.0000    0.0000 O   0  0
    8.5305    7.2416    0.0000 C   0  0
    9.2561    7.6605    0.0000 C   0  0
    9.9818    7.2416    0.0000 C   0  0
   10.7073    7.6605    0.0000 C   0  0
   11.4329    7.2416    0.0000 C   0  0
   12.1586    7.6605    0.0000 C   0  0
    5.2336    5.2745    0.0000 O   0  0
   12.8361    7.2693    0.0000 C   0  0
   13.5342    7.6724    0.0000 O   0  0
   12.8361    6.6906    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010157

> <Synonyms>
LMFA03010157

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010157

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCCCC(=O)O

> <MMDid>
22129

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2942    6.3353    0.0000 C   0  0  2  0  0  0
    6.2942    7.1763    0.0000 C   0  0  2  0  0  0
    5.4943    7.4362    0.0000 C   0  0
    5.0000    6.7558    0.0000 C   0  0
    5.4943    6.0755    0.0000 C   0  0
    6.9746    7.6707    0.0000 C   0  0
    7.7029    7.2502    0.0000 C   0  0
    6.9746    5.8410    0.0000 C   0  0
    7.7029    6.2615    0.0000 C   0  0
    8.4313    5.8410    0.0000 C   0  0  2  0  0  0
    9.1596    6.2615    0.0000 C   0  0
    9.8880    5.8410    0.0000 C   0  0
   10.6163    6.2615    0.0000 C   0  0
   11.3447    5.8410    0.0000 C   0  0
   12.0730    6.2615    0.0000 C   0  0
    8.4313    5.0000    0.0000 O   0  0
    8.5439    7.2502    0.0000 C   0  0
    9.2723    7.6707    0.0000 C   0  0
   10.0006    7.2502    0.0000 C   0  0
   10.7290    7.6707    0.0000 C   0  0
   11.4573    7.2502    0.0000 C   0  0
   12.1858    7.6707    0.0000 C   0  0
    5.2345    5.2755    0.0000 O   0  0
   12.8536    7.2851    0.0000 C   0  0
   13.4921    7.6537    0.0000 O   0  0
   12.8536    6.6868    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010158

> <Synonyms>
LMFA03010158

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010158

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCCCC(=O)O)C=CC1=O

> <MMDid>
22130

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    6.2972    6.0622    0.0000 C   0  0
    6.2972    6.9051    0.0000 C   0  0  2  0  0  0
    5.4955    7.1656    0.0000 C   0  0  2  0  0  0
    5.0000    6.4837    0.0000 C   0  0
    5.4955    5.8017    0.0000 C   0  0
    6.9792    7.4006    0.0000 C   0  0
    7.7091    6.9792    0.0000 C   0  0
    6.9792    5.5667    0.0000 C   0  0
    7.7091    5.9882    0.0000 C   0  0
    8.4391    5.5667    0.0000 C   0  0
    9.1692    5.9882    0.0000 C   0  0
    9.8991    5.5667    0.0000 C   0  0
   10.6291    5.9882    0.0000 C   0  0
   11.3592    5.5667    0.0000 C   0  0
   12.0892    5.9882    0.0000 C   0  0
    5.2350    7.9673    0.0000 O   0  0
    8.5520    6.9792    0.0000 C   0  0
    9.2821    7.4006    0.0000 C   0  0
   10.0121    6.9792    0.0000 C   0  0
   10.7421    7.4006    0.0000 C   0  0
   11.4721    6.9792    0.0000 C   0  0
   12.2021    7.4006    0.0000 C   0  0
    5.2350    5.0000    0.0000 O   0  0
   12.8726    7.0135    0.0000 C   0  0
   13.4879    7.3687    0.0000 O   0  0
   12.8726    6.4358    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010159

> <Synonyms>
LMFA03010159

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010159

> <Canonical_Smiles>
CCCCC\C=C\C=C\1/[C@@H](C\C=C/CCCCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
22131

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   13.1492    6.5092    0.0000 C   0  0
   13.1492    5.9305    0.0000 O   0  0
   12.3774    6.9514    0.0000 C   0  0
   11.6053    6.5091    0.0000 C   0  0
   10.8334    6.9514    0.0000 C   0  0
   10.0613    6.5091    0.0000 C   0  0
    9.2892    6.9514    0.0000 C   0  0
    8.5171    6.5091    0.0000 C   0  0
    7.7451    6.5091    0.0000 C   0  0
    6.9730    6.9514    0.0000 C   0  0
    6.2010    6.5091    0.0000 C   0  0  1  0  0  0
    5.4289    6.8441    0.0000 C   0  0
    5.0000    6.2007    0.0000 C   0  0
    5.3431    5.5038    0.0000 C   0  0
    6.2010    5.7182    0.0000 C   0  0
    6.9730    5.2894    0.0000 C   0  0
    7.7451    5.7182    0.0000 C   0  0
    8.5171    5.7182    0.0000 C   0  0
    9.2892    5.2894    0.0000 C   0  0
   10.0613    5.7182    0.0000 C   0  0
   10.8334    5.2894    0.0000 C   0  0
   11.6053    5.7182    0.0000 C   0  0
   12.3774    5.2894    0.0000 C   0  0
    5.1287    5.0000    0.0000 O   0  0
   13.6580    6.8030    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 15  1  0
 14 24  2  0
  1 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010163

> <Synonyms>
LMFA03010163

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010163

> <Canonical_Smiles>
CCCCC\C=C/C=C/1\[C@@H](C\C=C/CCCCCC(=O)O)C=CC1=O

> <MMDid>
22132

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
   11.5562    6.8493    0.0000 C   0  0
   12.3166    7.2884    0.0000 O   0  0
   11.5562    6.2749    0.0000 O   0  0
   10.7902    7.2882    0.0000 C   0  0
   10.0239    6.8491    0.0000 C   0  0
    9.2575    7.2882    0.0000 C   0  0
    8.4912    6.8491    0.0000 C   0  0
    7.7248    6.8491    0.0000 C   0  0
    6.9585    7.2882    0.0000 C   0  0
    6.1921    6.8491    0.0000 C   0  0  1  0  0  0
    5.4258    7.1818    0.0000 C   0  0  1  0  0  0
    5.0000    6.5431    0.0000 C   0  0
    5.3406    5.8513    0.0000 C   0  0
    6.1921    6.0642    0.0000 C   0  0  2  0  0  0
    6.9585    5.6384    0.0000 C   0  0
    7.7248    6.0642    0.0000 C   0  0
    8.4912    5.6384    0.0000 C   0  0  2  0  0  0
    9.2575    6.0642    0.0000 C   0  0
   10.0239    5.6384    0.0000 C   0  0
   10.7902    6.0642    0.0000 C   0  0
   11.5566    5.6384    0.0000 C   0  0
   12.3229    6.0642    0.0000 C   0  0
    5.2661    7.7535    0.0000 O   0  0
    8.4912    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 11 23  1  1
 17 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010164

> <Synonyms>
LMFA03010164

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010164

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1CC[C@@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22133

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   11.6249    7.3123    0.0000 C   0  0
   12.3933    6.8684    0.0000 O   0  0
   11.6249    8.0228    0.0000 O   0  0
   10.8509    6.8684    0.0000 C   0  0
   10.0766    7.3122    0.0000 C   0  0
    9.3021    6.8684    0.0000 C   0  0
    8.5277    7.3122    0.0000 C   0  0
    7.7534    6.8684    0.0000 C   0  0
    6.9790    7.3122    0.0000 C   0  0
    6.2046    6.8684    0.0000 C   0  0  1  0  0  0
    5.4302    7.2045    0.0000 C   0  0
    5.0000    6.5592    0.0000 C   0  0
    5.3441    5.8602    0.0000 C   0  0  2  0  0  0
    6.2046    6.0752    0.0000 C   0  0  2  0  0  0
    6.9790    5.6451    0.0000 C   0  0
    7.7534    6.0752    0.0000 C   0  0
    8.5277    5.6451    0.0000 C   0  0  2  0  0  0
    9.3021    6.0752    0.0000 C   0  0
   10.0766    5.6451    0.0000 C   0  0
   10.8509    6.0752    0.0000 C   0  0
   11.6252    5.6451    0.0000 C   0  0  1  0  0  0
   12.3996    6.0752    0.0000 C   0  0
    5.2689    7.7823    0.0000 O   0  0
    5.1291    5.3548    0.0000 O   0  0
    8.5277    5.0000    0.0000 O   0  0
   11.6252    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 11 23  2  0
 13 24  1  6
 17 25  1  6
 21 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010165

> <Synonyms>
LMFA03010165

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010165

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22134

> <Molecular_Formula>
C20H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.25119

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.6161    6.8661    0.0000 C   0  0
   12.3834    7.3093    0.0000 O   0  0
   11.6161    6.2866    0.0000 O   0  0
   10.8431    7.3091    0.0000 C   0  0
   10.0697    6.8660    0.0000 C   0  0
    9.2964    7.3091    0.0000 C   0  0
    8.5230    6.8660    0.0000 C   0  0
    7.7497    6.8660    0.0000 C   0  0
    6.9763    7.3091    0.0000 C   0  0
    6.2030    6.8660    0.0000 C   0  0  1  0  0  0
    5.4296    7.2017    0.0000 C   0  0
    5.0000    6.5572    0.0000 C   0  0
    5.3437    5.8591    0.0000 C   0  0
    6.2030    6.0739    0.0000 C   0  0  2  0  0  0
    6.9763    5.6442    0.0000 C   0  0
    7.7497    6.0739    0.0000 C   0  0
    8.5230    5.6442    0.0000 C   0  0  2  0  0  0
    9.2964    6.0739    0.0000 C   0  0
   10.0697    5.6442    0.0000 C   0  0
   10.8431    6.0739    0.0000 C   0  0
   11.6164    5.6442    0.0000 C   0  0  1  0  0  0
   12.3898    6.0739    0.0000 C   0  0
    5.2685    7.7787    0.0000 O   0  0
    8.5230    5.0000    0.0000 O   0  0
   11.6164    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 11 23  2  0
 17 24  1  6
 21 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010166

> <Synonyms>
LMFA03010166

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010166

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22135

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.6162    6.8661    0.0000 C   0  0
   12.3835    7.3093    0.0000 O   0  0
   11.6162    6.2865    0.0000 O   0  0
   10.8431    7.3091    0.0000 C   0  0
   10.0699    6.8660    0.0000 C   0  0
    9.2965    7.3091    0.0000 C   0  0
    8.5231    6.8660    0.0000 C   0  0
    7.7497    6.8660    0.0000 C   0  0
    6.9763    7.3091    0.0000 C   0  0
    6.2030    6.8660    0.0000 C   0  0
    5.4297    7.2016    0.0000 C   0  0
    5.0000    6.5571    0.0000 C   0  0
    5.3436    5.8591    0.0000 C   0  0
    6.2030    6.0738    0.0000 C   0  0
    6.9763    5.6443    0.0000 C   0  0
    7.7497    6.0738    0.0000 C   0  0
    8.5231    5.6443    0.0000 C   0  0  2  0  0  0
    9.2965    6.0738    0.0000 C   0  0
   10.0699    5.6443    0.0000 C   0  0
   10.8431    6.0738    0.0000 C   0  0
   11.6165    5.6443    0.0000 C   0  0  1  0  0  0
   12.3899    6.0738    0.0000 C   0  0
    5.2685    7.7787    0.0000 O   0  0
    8.5231    5.0000    0.0000 O   0  0
   11.6165    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  2  0
 11 23  2  0
 17 24  1  6
 21 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010167

> <Synonyms>
LMFA03010167

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010167

> <Canonical_Smiles>
C[C@@H](O)CCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(=O)O)C(=O)CC1

> <MMDid>
22136

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.5676    7.2923    0.0000 C   0  0
   12.3294    6.8523    0.0000 O   0  0
   11.5676    7.9966    0.0000 O   0  0
   10.8002    6.8523    0.0000 C   0  0
   10.0327    7.2922    0.0000 C   0  0
    9.2650    6.8523    0.0000 C   0  0
    8.4972    7.2922    0.0000 C   0  0
    7.7295    6.8523    0.0000 C   0  0
    6.9618    7.2922    0.0000 C   0  0
    6.1943    6.8523    0.0000 C   0  0  1  0  0  0
    5.4265    7.1855    0.0000 C   0  0  2  0  0  0
    5.0000    6.5457    0.0000 C   0  0
    5.3412    5.8528    0.0000 C   0  0  2  0  0  0
    6.1943    6.0660    0.0000 C   0  0  2  0  0  0
    6.9618    5.6395    0.0000 C   0  0
    7.7295    6.0660    0.0000 C   0  0
    8.4972    5.6395    0.0000 C   0  0
    9.2650    6.0660    0.0000 C   0  0
   10.0327    5.6395    0.0000 C   0  0
   10.8002    6.0660    0.0000 C   0  0
   11.5679    5.6395    0.0000 C   0  0
   12.3357    6.0660    0.0000 C   0  0
    5.2666    7.7583    0.0000 O   0  0
    5.1279    5.3519    0.0000 O   0  0
    8.4972    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 11 23  1  6
 13 24  1  6
 17 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010168

> <Synonyms>
LMFA03010168

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010168

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22137

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   10.0642    7.3068    0.0000 C   0  0
   10.8307    6.8641    0.0000 O   0  0
   10.0642    8.0156    0.0000 O   0  0
    9.2919    6.8641    0.0000 C   0  0
    8.5194    7.3067    0.0000 C   0  0
    7.7468    6.8641    0.0000 C   0  0
    6.9743    7.3067    0.0000 C   0  0
    6.2017    6.8641    0.0000 C   0  0  1  0  0  0
    5.4292    7.1994    0.0000 C   0  0
    5.0000    6.5556    0.0000 C   0  0
    5.3434    5.8582    0.0000 C   0  0  2  0  0  0
    6.2017    6.0728    0.0000 C   0  0  2  0  0  0
    6.9743    5.6436    0.0000 C   0  0
    7.7468    6.0728    0.0000 C   0  0
    8.5194    5.6436    0.0000 C   0  0  2  0  0  0
    9.2919    6.0728    0.0000 C   0  0
   10.0645    5.6436    0.0000 C   0  0
   10.8370    6.0728    0.0000 C   0  0
   11.6096    5.6436    0.0000 C   0  0
   12.3821    6.0728    0.0000 C   0  0
    5.2682    7.7758    0.0000 O   0  0
    5.1288    5.3541    0.0000 O   0  0
    8.5194    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 12  1  0
  9 21  2  0
 11 22  1  6
 15 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010169

> <Synonyms>
LMFA03010169

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010169

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC(=O)O

> <MMDid>
22138

> <Molecular_Formula>
C18H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.5676    7.2923    0.0000 C   0  0
   12.3294    6.8524    0.0000 O   0  0
   11.5676    7.9966    0.0000 O   0  0
   10.8003    6.8524    0.0000 C   0  0
   10.0326    7.2922    0.0000 C   0  0
    9.2649    6.8524    0.0000 C   0  0
    8.4972    7.2922    0.0000 C   0  0
    7.7295    6.8524    0.0000 C   0  0
    6.9619    7.2922    0.0000 C   0  0
    6.1942    6.8524    0.0000 C   0  0  1  0  0  0
    5.4265    7.1856    0.0000 C   0  0
    5.0000    6.5458    0.0000 C   0  0
    5.3412    5.8528    0.0000 C   0  0
    6.1942    6.0660    0.0000 C   0  0  2  0  0  0
    6.9619    5.6395    0.0000 C   0  0
    7.7295    6.0660    0.0000 C   0  0
    8.4972    5.6395    0.0000 C   0  0  2  0  0  0
    9.2649    6.0660    0.0000 C   0  0
   10.0326    5.6395    0.0000 C   0  0
   10.8003    6.0660    0.0000 C   0  0
   11.5680    5.6395    0.0000 C   0  0
   12.3356    6.0660    0.0000 C   0  0
    5.2666    7.7583    0.0000 O   0  0
    5.1279    5.3519    0.0000 O   0  0
    8.4972    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 11 23  2  0
 13 24  2  0
 17 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010170

> <Synonyms>
LMFA03010170

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010170

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O)C(=O)CC1=O

> <MMDid>
22139

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   11.3463    6.6211    0.0000 C   0  0
   12.0823    6.1959    0.0000 O   0  0
   11.3463    7.3017    0.0000 O   0  0
   10.6047    6.1959    0.0000 C   0  0
    9.8629    6.6210    0.0000 C   0  0
    9.1211    6.1959    0.0000 C   0  0
    8.3794    6.6210    0.0000 C   0  0
    7.6375    6.1959    0.0000 C   0  0
    6.8957    6.6210    0.0000 C   0  0
    6.1540    6.1959    0.0000 C   0  0  1  0  0  0
    5.4122    6.5179    0.0000 C   0  0
    5.0000    5.8997    0.0000 C   0  0
    5.3298    5.2300    0.0000 C   0  0
    6.1540    5.4361    0.0000 C   0  0
    5.2576    7.0713    0.0000 O   0  0
    6.9093    5.0000    0.0000 C   0  0
    7.6646    5.4361    0.0000 C   0  0
    8.4201    5.0000    0.0000 C   0  0
    9.1754    5.4361    0.0000 C   0  0
    9.9308    5.0000    0.0000 C   0  0
   10.6861    5.4361    0.0000 C   0  0
   11.4414    5.0000    0.0000 C   0  0
   12.1969    5.4361    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 11 15  2  0
 16 14  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010171

> <Synonyms>
LMFA03010171

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010171

> <Canonical_Smiles>
CCCCC\C=C\C=C/1\C=CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22140

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
   11.4937    6.2115    0.0000 C   0  0
   12.2469    6.6465    0.0000 O   0  0
   11.4937    5.6426    0.0000 O   0  0
   10.7350    6.6463    0.0000 C   0  0
    9.9760    6.2114    0.0000 C   0  0
    9.2168    6.6463    0.0000 C   0  0
    8.4579    6.2114    0.0000 C   0  0
    7.6988    6.2114    0.0000 C   0  0
    6.9397    6.6463    0.0000 C   0  0
    6.1807    6.2114    0.0000 C   0  0  1  0  0  0
    5.4217    6.5408    0.0000 C   0  0
    5.0000    5.9083    0.0000 C   0  0
    5.3374    5.2231    0.0000 C   0  0
    6.1807    5.4339    0.0000 C   0  0
    5.2635    7.1072    0.0000 O   0  0
    6.9323    5.0000    0.0000 C   0  0
    7.6838    5.4339    0.0000 C   0  0
    8.4354    5.0000    0.0000 C   0  0
    9.1869    5.4339    0.0000 C   0  0
    9.9385    5.0000    0.0000 C   0  0
   10.6900    5.4339    0.0000 C   0  0
   11.4416    5.0000    0.0000 C   0  0
   12.1931    5.4339    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 11 15  2  0
 16 14  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010172

> <Synonyms>
LMFA03010172

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010172

> <Canonical_Smiles>
CCCCC\C=C\C=C/1\C=CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22141

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
   11.5279    7.2784    0.0000 C   0  0
   12.2851    6.8410    0.0000 O   0  0
   10.7652    6.8410    0.0000 C   0  0
   10.0022    7.2782    0.0000 C   0  0
    9.2392    6.8410    0.0000 C   0  0
    8.4762    7.2782    0.0000 C   0  0
    7.7130    6.8410    0.0000 C   0  0
    6.9500    7.2782    0.0000 C   0  0
    6.1871    6.8410    0.0000 C   0  0  1  0  0  0
    5.4240    7.1722    0.0000 C   0  0  2  0  0  0
    5.0000    6.5364    0.0000 C   0  0
    5.3391    5.8475    0.0000 C   0  0  2  0  0  0
    6.1871    6.0595    0.0000 C   0  0  2  0  0  0
    6.9500    5.6357    0.0000 C   0  0
    7.7130    6.0595    0.0000 C   0  0
    8.4762    5.6357    0.0000 C   0  0  2  0  0  0
    9.2392    6.0595    0.0000 C   0  0
   10.0022    5.6357    0.0000 C   0  0
   10.7652    6.0595    0.0000 C   0  0
   11.5282    5.6357    0.0000 C   0  0
   12.2914    6.0595    0.0000 C   0  0
    5.2649    7.7415    0.0000 O   0  0
    5.1272    5.3496    0.0000 O   0  0
    8.4762    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9 13  1  0
 10 22  1  6
 12 23  1  6
 16 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010173

> <Synonyms>
LMFA03010173

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010173

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCCO

> <MMDid>
22142

> <Molecular_Formula>
C20H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.27701

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
   11.6091    6.8642    0.0000 C   0  0
   12.3756    7.3069    0.0000 O   0  0
   11.6091    6.2852    0.0000 O   0  0
   10.8369    7.3067    0.0000 C   0  0
   10.0644    6.8641    0.0000 C   0  0
    9.2918    7.3067    0.0000 C   0  0
    8.5193    6.8641    0.0000 C   0  0
    7.7468    6.8641    0.0000 C   0  0
    6.9742    7.3067    0.0000 C   0  0
    6.2017    6.8641    0.0000 C   0  0  1  0  0  0
    5.4292    7.1994    0.0000 C   0  0
    5.0000    6.5556    0.0000 C   0  0
    5.3433    5.8582    0.0000 C   0  0  2  0  0  0
    6.2017    6.0727    0.0000 C   0  0  2  0  0  0
    6.9742    5.6436    0.0000 C   0  0
    7.7468    6.0727    0.0000 C   0  0
    8.5193    5.6436    0.0000 C   0  0  2  0  0  0
    9.2918    6.0727    0.0000 C   0  0
   10.0644    5.6436    0.0000 C   0  0
   10.8369    6.0727    0.0000 C   0  0
   11.6094    5.6436    0.0000 C   0  0
   12.3820    6.0727    0.0000 C   0  0
   13.1545    5.6436    0.0000 C   0  0
   13.9270    6.0727    0.0000 C   0  0
    5.2682    7.7757    0.0000 O   0  0
    5.1288    5.3541    0.0000 O   0  0
    8.5193    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 14  1  0
 11 25  2  0
 13 26  1  6
 17 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010174

> <Synonyms>
LMFA03010174

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010174

> <Canonical_Smiles>
CCCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22143

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
   11.6021    6.8622    0.0000 C   0  0
   12.3679    7.3045    0.0000 O   0  0
   11.6021    6.2839    0.0000 O   0  0
   10.8307    7.3043    0.0000 C   0  0
   10.0591    6.8621    0.0000 C   0  0
    9.2874    7.3043    0.0000 C   0  0
    8.5156    6.8621    0.0000 C   0  0
    7.7438    6.8621    0.0000 C   0  0
    6.9721    7.3043    0.0000 C   0  0
    6.2005    6.8621    0.0000 C   0  0  1  0  0  0
    5.4288    7.1970    0.0000 C   0  0
    5.0000    6.5539    0.0000 C   0  0
    5.3430    5.8572    0.0000 C   0  0
    6.2005    6.0716    0.0000 C   0  0  2  0  0  0
    6.9721    5.6429    0.0000 C   0  0
    7.7438    6.0716    0.0000 C   0  0
    8.5156    5.6429    0.0000 C   0  0  2  0  0  0
    9.2874    6.0716    0.0000 C   0  0
   10.0591    5.6429    0.0000 C   0  0
   10.8307    5.6429    0.0000 C   0  0
   11.6025    6.0716    0.0000 C   0  0
   12.3742    5.6429    0.0000 C   0  0
    8.5156    5.0000    0.0000 O   0  0
    5.0578    5.3633    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 17 23  1  6
 13 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010180

> <Synonyms>
LMFA03010180

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010180

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O)C=CC1=O

> <MMDid>
22144

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2752    6.3158    0.0000 C   0  0  2  0  0  0
    6.2752    7.1446    0.0000 C   0  0  2  0  0  0
    5.4871    7.4006    0.0000 C   0  0  2  0  0  0
    5.0000    6.7303    0.0000 C   0  0
    5.4871    6.0598    0.0000 C   0  0  1  0  0  0
    6.9456    7.6316    0.0000 C   0  0
    7.6634    7.2173    0.0000 C   0  0
    6.9456    5.8287    0.0000 C   0  0
    7.6634    6.2430    0.0000 C   0  0
    8.3812    5.8287    0.0000 C   0  0  2  0  0  0
    9.0988    6.2430    0.0000 C   0  0
    9.8165    5.8287    0.0000 C   0  0
   10.5343    6.2430    0.0000 C   0  0
   11.2519    5.8287    0.0000 C   0  0
   11.9696    6.2430    0.0000 C   0  0
    5.2310    8.1887    0.0000 O   0  0
    8.3812    5.0000    0.0000 O   0  0
    8.4921    7.2173    0.0000 C   0  0
    9.2098    7.6316    0.0000 C   0  0
    9.9276    7.2173    0.0000 C   0  0
   10.6452    7.6316    0.0000 C   0  0
   11.3629    7.2173    0.0000 C   0  0
   11.3629    6.5543    0.0000 O   0  0
    5.2310    5.2716    0.0000 O   0  0
   14.9375    7.6078    0.0000 O   0  0
   14.2194    7.1945    0.0000 C   0  0
   13.5010    7.6078    0.0000 C   0  0
   12.7830    7.1945    0.0000 C   0  0
   12.0647    7.6078    0.0000 O   0  0
   13.0859    8.3262    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  2  0
  5 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 22 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010181

> <Synonyms>
LMFA03010181

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010181

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OCC(O)CO

> <MMDid>
22145

> <Molecular_Formula>
C23H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.277405

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2695    6.3098    0.0000 C   0  0  2  0  0  0
    6.2695    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3897    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9368    7.6197    0.0000 C   0  0
    7.6513    7.2072    0.0000 C   0  0
    6.9368    5.8250    0.0000 C   0  0
    7.6513    6.2374    0.0000 C   0  0
    8.3658    5.8250    0.0000 C   0  0  2  0  0  0
    9.0802    6.2374    0.0000 C   0  0
    9.7946    5.8250    0.0000 C   0  0
   10.5092    6.2374    0.0000 C   0  0
   11.2235    5.8250    0.0000 C   0  0
   11.9381    6.2374    0.0000 C   0  0
    5.2299    8.1744    0.0000 O   0  0
    8.3658    5.0000    0.0000 O   0  0
    8.4763    7.2072    0.0000 C   0  0
    9.1908    7.6197    0.0000 C   0  0
    9.9052    7.2072    0.0000 C   0  0
   10.6197    7.6197    0.0000 C   0  0
   11.3341    7.2072    0.0000 C   0  0
   11.3341    6.5473    0.0000 O   0  0
    5.2299    5.2704    0.0000 O   0  0
   12.0327    7.5960    0.0000 O   0  0
   12.9805    5.7633    0.0000 O   0  0
   13.3848    6.4823    0.0000 C   0  0
   12.9660    7.1932    0.0000 C   0  0
   13.3703    7.9121    0.0000 C   0  0
   12.9516    8.6229    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  2  0
  5 24  1  6
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010182

> <Synonyms>
LMFA03010182

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010182

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO

> <MMDid>
22146

> <Molecular_Formula>
C23H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.277405

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2695    6.3098    0.0000 C   0  0  2  0  0  0
    6.2695    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3897    0.0000 C   0  0  2  0  0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0
    6.9368    7.6197    0.0000 C   0  0
    7.6513    7.2072    0.0000 C   0  0
    6.9368    5.8250    0.0000 C   0  0
    7.6513    6.2374    0.0000 C   0  0
    8.3658    5.8250    0.0000 C   0  0  2  0  0  0
    9.0802    6.2374    0.0000 C   0  0
    9.7946    5.8250    0.0000 C   0  0
   10.5092    6.2374    0.0000 C   0  0
   11.2235    5.8250    0.0000 C   0  0
   11.9381    6.2374    0.0000 C   0  0
    5.2299    8.1744    0.0000 O   0  0
    8.3658    5.0000    0.0000 O   0  0
    8.4763    7.2072    0.0000 C   0  0
    9.1908    7.6197    0.0000 C   0  0
    9.9052    7.2072    0.0000 C   0  0
   10.6197    7.6197    0.0000 C   0  0
   11.3341    7.2072    0.0000 C   0  0
   11.3341    6.5473    0.0000 O   0  0
    5.2299    5.2704    0.0000 O   0  0
   12.0327    7.5960    0.0000 O   0  0
   12.9805    5.7633    0.0000 O   0  0
   13.3848    6.4823    0.0000 C   0  0
   12.9660    7.1932    0.0000 C   0  0
   13.3703    7.9121    0.0000 C   0  0
   12.9516    8.6229    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  2  0
  5 24  2  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010183

> <Synonyms>
LMFA03010183

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010183

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC(CO)CO)[C@@H](O)CC1=O

> <MMDid>
22147

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
   14.9452    7.6906    0.0000 O   0  0
   14.2243    7.2755    0.0000 C   0  0
   13.5033    7.6906    0.0000 C   0  0
   12.7824    7.2755    0.0000 C   0  0
   13.0865    8.4116    0.0000 O   0  0
    6.2802    6.3209    0.0000 C   0  0  2  0  0  0
    6.2802    7.1530    0.0000 C   0  0  2  0  0  0
    5.4889    7.4099    0.0000 C   0  0  2  0  0  0
    5.0000    6.7369    0.0000 C   0  0
    5.4889    6.0640    0.0000 C   0  0
    6.9532    7.6418    0.0000 C   0  0
    7.6737    7.2260    0.0000 C   0  0
    6.9532    5.8319    0.0000 C   0  0
    7.6737    6.2479    0.0000 C   0  0
    8.3942    5.8319    0.0000 C   0  0  2  0  0  0
    9.1146    6.2479    0.0000 C   0  0
    9.8352    5.8319    0.0000 C   0  0
   10.5558    6.2479    0.0000 C   0  0
   11.2762    5.8319    0.0000 C   0  0
   11.9967    6.2479    0.0000 C   0  0
    5.2318    8.2012    0.0000 O   0  0
    8.3942    5.0000    0.0000 O   0  0
    8.5057    7.2260    0.0000 C   0  0
    9.2262    7.6418    0.0000 C   0  0
    9.9467    7.2260    0.0000 C   0  0
   10.6671    7.6418    0.0000 C   0  0
   11.3876    7.2260    0.0000 C   0  0
   11.3876    6.5603    0.0000 O   0  0
    5.2318    5.2727    0.0000 O   0  0
   12.0922    7.6180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  6
 11 12  1  0
  6 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  1  6
 15 22  1  6
 12 23  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  0
 27 28  2  0
 10 29  2  0
 27 30  1  0
 30  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010184

> <Synonyms>
LMFA03010184

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010184

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O

> <MMDid>
22148

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2695    6.3099    0.0000 C   0  0  2  0  0  0
    6.2695    7.1349    0.0000 C   0  0  2  0  0  0
    5.4849    7.3898    0.0000 C   0  0
    5.0000    6.7224    0.0000 C   0  0
    5.4849    6.0550    0.0000 C   0  0  1  0  0  0
    6.9369    7.6198    0.0000 C   0  0
    7.6513    7.2072    0.0000 C   0  0
    6.9369    5.8250    0.0000 C   0  0
    7.6513    6.2374    0.0000 C   0  0
    8.3659    5.8250    0.0000 C   0  0  2  0  0  0
    9.0802    6.2374    0.0000 C   0  0
    9.7947    5.8250    0.0000 C   0  0
   10.5092    6.2374    0.0000 C   0  0
   11.2236    5.8250    0.0000 C   0  0
   11.9381    6.2374    0.0000 C   0  0
    5.2300    8.1744    0.0000 O   0  0
    8.3659    5.0000    0.0000 O   0  0
    8.4764    7.2072    0.0000 C   0  0
    9.1908    7.6198    0.0000 C   0  0
    9.9053    7.2072    0.0000 C   0  0
   10.6197    7.6198    0.0000 C   0  0
   11.3342    7.2072    0.0000 C   0  0
   11.3342    6.5473    0.0000 O   0  0
    5.2300    5.2704    0.0000 O   0  0
   12.0327    7.5961    0.0000 O   0  0
   12.9806    5.7633    0.0000 O   0  0
   13.3848    6.4823    0.0000 C   0  0
   12.9661    7.1932    0.0000 C   0  0
   13.3703    7.9121    0.0000 C   0  0
   12.9516    8.6229    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  2  0
  5 24  1  6
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010185

> <Synonyms>
LMFA03010185

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010185

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO

> <MMDid>
22149

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
   14.9520    7.6924    0.0000 O   0  0
   14.2306    7.2771    0.0000 C   0  0
   13.5091    7.6924    0.0000 C   0  0
   12.7877    7.2771    0.0000 C   0  0
   13.0920    8.4139    0.0000 O   0  0
    6.2811    6.3218    0.0000 C   0  0  2  0  0  0
    6.2811    7.1544    0.0000 C   0  0  2  0  0  0
    5.4892    7.4116    0.0000 C   0  0
    5.0000    6.7381    0.0000 C   0  0
    5.4892    6.0647    0.0000 C   0  0  1  0  0  0
    6.9545    7.6437    0.0000 C   0  0
    7.6755    7.2275    0.0000 C   0  0
    6.9545    5.8325    0.0000 C   0  0
    7.6755    6.2488    0.0000 C   0  0
    8.3965    5.8325    0.0000 C   0  0  2  0  0  0
    9.1175    6.2488    0.0000 C   0  0
    9.8385    5.8325    0.0000 C   0  0
   10.5596    6.2488    0.0000 C   0  0
   11.2805    5.8325    0.0000 C   0  0
   12.0015    6.2488    0.0000 C   0  0
    5.2320    8.2034    0.0000 O   0  0
    8.3965    5.0000    0.0000 O   0  0
    8.5081    7.2275    0.0000 C   0  0
    9.2291    7.6437    0.0000 C   0  0
    9.9501    7.2275    0.0000 C   0  0
   10.6710    7.6437    0.0000 C   0  0
   11.3920    7.2275    0.0000 C   0  0
   11.3920    6.5614    0.0000 O   0  0
    5.2320    5.2729    0.0000 O   0  0
   12.0970    7.6197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  6
 11 12  1  0
  6 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  2  0
 15 22  1  6
 12 23  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  0
 27 28  2  0
 10 29  1  6
 27 30  1  0
 30  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010186

> <Synonyms>
LMFA03010186

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010186

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OCC(O)CO

> <MMDid>
22150

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
   15.0617    7.2064    0.0000 O   0  0
   14.3492    7.6165    0.0000 C   0  0
   13.6365    7.2064    0.0000 C   0  0
   12.9240    7.6165    0.0000 C   0  0
   13.2247    6.4937    0.0000 O   0  0
    6.2654    6.3055    0.0000 C   0  0  2  0  0  0
    6.2654    7.1278    0.0000 C   0  0  2  0  0  0
    5.4834    7.3819    0.0000 C   0  0  2  0  0  0
    5.0000    6.7166    0.0000 C   0  0
    5.4834    6.0514    0.0000 C   0  0  1  0  0  0
    6.9305    7.6110    0.0000 C   0  0
    7.6426    7.2000    0.0000 C   0  0
    8.3547    7.6110    0.0000 C   0  0
    9.0668    7.2000    0.0000 C   0  0
    9.7789    7.6110    0.0000 C   0  0
   10.4910    7.2000    0.0000 C   0  0
   11.2032    7.6110    0.0000 C   0  0
    6.9305    5.8221    0.0000 C   0  0
    7.6426    6.2334    0.0000 C   0  0
    8.3547    5.8221    0.0000 C   0  0  2  0  0  0
    9.0668    6.2334    0.0000 C   0  0
    9.7789    5.8221    0.0000 C   0  0
   10.4910    6.2334    0.0000 C   0  0
   11.2032    5.8221    0.0000 C   0  0
   11.9151    6.2334    0.0000 C   0  0
    5.2292    8.1640    0.0000 O   0  0
   11.9151    7.2000    0.0000 O   0  0
   11.2032    8.4333    0.0000 O   0  0
    8.3547    5.0000    0.0000 O   0  0
    5.2292    5.2694    0.0000 O   0  0
    7.6426    6.6244    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8 26  1  6
 17 27  1  0
 17 28  2  0
 20 29  1  6
 10 30  1  6
 12 31  2  0
 27  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010187

> <Synonyms>
LMFA03010187

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010187

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)OCC(O)CO

> <MMDid>
22151

> <Molecular_Formula>
C23H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.27232

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
   13.6357    6.2406    0.0000 O   0  0
   13.7261    7.0554    0.0000 C   0  0
   13.0667    7.5430    0.0000 C   0  0
   13.1571    8.3578    0.0000 C   0  0
   12.4977    8.8452    0.0000 O   0  0
    6.2618    6.3020    0.0000 C   0  0  2  0  0  0
    6.2618    7.1219    0.0000 C   0  0  2  0  0  0
    5.4820    7.3753    0.0000 C   0  0  2  0  0  0
    5.0000    6.7119    0.0000 C   0  0
    5.4820    6.0486    0.0000 C   0  0  1  0  0  0
    6.9252    7.6040    0.0000 C   0  0
    7.6354    7.1940    0.0000 C   0  0
    8.3455    7.6040    0.0000 C   0  0
    9.0556    7.1940    0.0000 C   0  0
    9.7658    7.6040    0.0000 C   0  0
   10.4759    7.1940    0.0000 C   0  0
   11.1861    7.6040    0.0000 C   0  0
    6.9252    5.8200    0.0000 C   0  0
    7.6354    6.2300    0.0000 C   0  0
    8.3455    5.8200    0.0000 C   0  0  2  0  0  0
    9.0556    6.2300    0.0000 C   0  0
    9.7658    5.8200    0.0000 C   0  0
   10.4759    6.2300    0.0000 C   0  0
   11.1861    5.8200    0.0000 C   0  0
   11.8962    6.2300    0.0000 C   0  0
    5.2285    8.1553    0.0000 O   0  0
   11.8962    7.1940    0.0000 O   0  0
   11.1861    8.4239    0.0000 O   0  0
    8.3455    5.0000    0.0000 O   0  0
    5.2285    5.2687    0.0000 O   0  0
    7.6354    6.6199    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8 26  1  6
 17 27  1  0
 17 28  2  0
 20 29  1  6
 10 30  1  6
 12 31  2  0
 27  3  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010188

> <Synonyms>
LMFA03010188

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010188

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)OC(CO)CO

> <MMDid>
22152

> <Molecular_Formula>
C23H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.27232

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    6.5751    6.3045    0.0000 C   0  0  2  0  0  0
    6.5751    7.1262    0.0000 C   0  0  2  0  0  0
    5.7937    7.3801    0.0000 C   0  0  2  0  0  0
    5.3107    6.7154    0.0000 C   0  0
    5.7937    6.0507    0.0000 C   0  0  1  0  0  0
    7.2399    7.6091    0.0000 C   0  0
    7.9513    7.1983    0.0000 C   0  0
    7.2399    5.8216    0.0000 C   0  0
    7.9513    6.2325    0.0000 C   0  0
    8.6630    5.8216    0.0000 C   0  0  2  0  0  0
    9.3745    6.2325    0.0000 C   0  0
   10.0860    5.8216    0.0000 C   0  0
   10.7976    6.2325    0.0000 C   0  0
   11.5092    5.8216    0.0000 C   0  0
   12.2208    6.2325    0.0000 C   0  0
    8.6630    5.0000    0.0000 O   0  0
    8.7730    7.1983    0.0000 C   0  0
    9.4846    7.6091    0.0000 C   0  0
   10.1962    7.1983    0.0000 C   0  0
   10.9076    7.6091    0.0000 C   0  0
   11.6193    7.1983    0.0000 C   0  0
   12.3308    7.6091    0.0000 O   0  0
   11.6193    6.5410    0.0000 O   0  0
    5.0000    7.1675    0.0000 O   0  0
    5.0000    6.2633    0.0000 O   0  0
   13.3520    5.7377    0.0000 O   0  0
   13.7001    6.4817    0.0000 C   0  0
   13.2315    7.1567    0.0000 C   0  0
   13.5797    7.9008    0.0000 C   0  0
   13.1110    8.5756    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  6
  7 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  3 24  1  6
  5 25  1  6
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010189

> <Synonyms>
LMFA03010189

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010189

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC(CO)CO)[C@@H]2C[C@H]1OO2

> <MMDid>
22153

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
   15.2483    7.6752    0.0000 O   0  0
   14.5307    7.2620    0.0000 C   0  0
   13.8128    7.6752    0.0000 C   0  0
   13.0952    7.2620    0.0000 C   0  0
   13.3980    8.3929    0.0000 O   0  0
    6.5875    6.3149    0.0000 C   0  0  2  0  0  0
    6.5875    7.1431    0.0000 C   0  0  2  0  0  0
    5.8000    7.3991    0.0000 C   0  0  2  0  0  0
    5.3132    6.7291    0.0000 C   0  0
    5.8000    6.0591    0.0000 C   0  0  1  0  0  0
    7.2576    7.6300    0.0000 C   0  0
    7.9748    7.2158    0.0000 C   0  0
    7.2576    5.8283    0.0000 C   0  0
    7.9748    6.2423    0.0000 C   0  0
    8.6920    5.8283    0.0000 C   0  0  2  0  0  0
    9.4093    6.2423    0.0000 C   0  0
   10.1264    5.8283    0.0000 C   0  0
   10.8437    6.2423    0.0000 C   0  0
   11.5610    5.8283    0.0000 C   0  0
   12.2782    6.2423    0.0000 C   0  0
    8.6920    5.0000    0.0000 O   0  0
    8.8030    7.2158    0.0000 C   0  0
    9.5201    7.6300    0.0000 C   0  0
   10.2375    7.2158    0.0000 C   0  0
   10.9546    7.6300    0.0000 C   0  0
   11.6720    7.2158    0.0000 C   0  0
   12.3891    7.6300    0.0000 O   0  0
   11.6720    6.5534    0.0000 O   0  0
    5.0000    7.1847    0.0000 O   0  0
    5.0000    6.2734    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7 11  1  6
 11 12  1  0
  6 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  6
 12 22  2  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  1  6
 10 30  1  6
 29 30  1  0
 27  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010190

> <Synonyms>
LMFA03010190

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010190

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H]2C[C@H]1OO2

> <MMDid>
22154

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2780    6.3187    0.0000 C   0  0  2  0  0  0
    6.2780    7.1493    0.0000 C   0  0  2  0  0  0
    5.4881    7.4060    0.0000 C   0  0  2  0  0  0
    5.0000    6.7340    0.0000 C   0  0
    5.4881    6.0620    0.0000 C   0  0
    6.9499    7.6374    0.0000 C   0  0
    7.6692    7.2221    0.0000 C   0  0
    6.9499    5.8306    0.0000 C   0  0
    7.6692    6.2459    0.0000 C   0  0
    8.3886    5.8306    0.0000 C   0  0  2  0  0  0
    9.1077    6.2459    0.0000 C   0  0
    9.8271    5.8306    0.0000 C   0  0
   10.5464    6.2459    0.0000 C   0  0
   11.2656    5.8306    0.0000 C   0  0
   11.9850    6.2459    0.0000 C   0  0
    5.2315    8.1958    0.0000 O   0  0
    8.3886    5.0000    0.0000 O   0  0
    8.4998    7.2221    0.0000 C   0  0
    9.2190    7.6374    0.0000 C   0  0
    9.9384    7.2221    0.0000 C   0  0
   10.6577    7.6374    0.0000 C   0  0
   11.3770    7.2221    0.0000 C   0  0
   12.0963    7.6374    0.0000 N   0  0
   11.3770    6.5577    0.0000 O   0  0
    5.2315    5.2722    0.0000 O   0  0
   12.8155    7.2221    0.0000 C   0  0
   12.8155    6.3916    0.0000 C   0  0
   13.5348    7.6374    0.0000 C   0  0
   13.5348    5.9764    0.0000 O   0  0
   14.2540    7.2221    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010191

> <Synonyms>
LMFA03010191

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010191

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NC(CO)CO)[C@@H](O)CC1=O

> <MMDid>
22155

> <Molecular_Formula>
C23H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.277739

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2780    6.3187    0.0000 C   0  0  2  0  0  0
    6.2780    7.1493    0.0000 C   0  0  2  0  0  0
    5.4881    7.4060    0.0000 C   0  0
    5.0000    6.7340    0.0000 C   0  0
    5.4881    6.0620    0.0000 C   0  0  1  0  0  0
    6.9499    7.6374    0.0000 C   0  0
    7.6692    7.2221    0.0000 C   0  0
    6.9499    5.8306    0.0000 C   0  0
    7.6692    6.2459    0.0000 C   0  0
    8.3886    5.8306    0.0000 C   0  0  2  0  0  0
    9.1077    6.2459    0.0000 C   0  0
    9.8271    5.8306    0.0000 C   0  0
   10.5464    6.2459    0.0000 C   0  0
   11.2656    5.8306    0.0000 C   0  0
   11.9850    6.2459    0.0000 C   0  0
    5.2315    8.1958    0.0000 O   0  0
    8.3886    5.0000    0.0000 O   0  0
    8.4998    7.2221    0.0000 C   0  0
    9.2190    7.6374    0.0000 C   0  0
    9.9384    7.2221    0.0000 C   0  0
   10.6577    7.6374    0.0000 C   0  0
   11.3770    7.2221    0.0000 C   0  0
   12.0963    7.6374    0.0000 N   0  0
   11.3770    6.5577    0.0000 O   0  0
    5.2315    5.2722    0.0000 O   0  0
   12.8155    7.2221    0.0000 C   0  0
   13.5348    7.6374    0.0000 C   0  0
   12.8155    6.3916    0.0000 C   0  0
   13.5348    5.9764    0.0000 O   0  0
   14.2540    7.2221    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010192

> <Synonyms>
LMFA03010192

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010192

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NC(CO)CO

> <MMDid>
22156

> <Molecular_Formula>
C23H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.277739

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    6.2780    6.3187    0.0000 C   0  0  2  0  0  0
    6.2780    7.1493    0.0000 C   0  0  2  0  0  0
    5.4881    7.4060    0.0000 C   0  0  2  0  0  0
    5.0000    6.7340    0.0000 C   0  0
    5.4881    6.0620    0.0000 C   0  0  1  0  0  0
    6.9499    7.6374    0.0000 C   0  0
    7.6692    7.2221    0.0000 C   0  0
    6.9499    5.8306    0.0000 C   0  0
    7.6692    6.2459    0.0000 C   0  0
    8.3886    5.8306    0.0000 C   0  0  2  0  0  0
    9.1077    6.2459    0.0000 C   0  0
    9.8272    5.8306    0.0000 C   0  0
   10.5464    6.2459    0.0000 C   0  0
   11.2657    5.8306    0.0000 C   0  0
   11.9850    6.2459    0.0000 C   0  0
    5.2315    8.1958    0.0000 O   0  0
    8.3886    5.0000    0.0000 O   0  0
    8.4997    7.2221    0.0000 C   0  0
    9.2190    7.6374    0.0000 C   0  0
    9.9385    7.2221    0.0000 C   0  0
   10.6577    7.6374    0.0000 C   0  0
   11.3770    7.2221    0.0000 C   0  0
   12.0963    7.6374    0.0000 N   0  0
   11.3770    6.5577    0.0000 O   0  0
    5.2315    5.2722    0.0000 O   0  0
   12.8155    7.2221    0.0000 C   0  0
   12.8155    6.3916    0.0000 C   0  0
   13.5348    7.6374    0.0000 C   0  0
   13.5348    5.9764    0.0000 O   0  0
   14.2540    7.2221    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010193

> <Synonyms>
LMFA03010193

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010193

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NC(CO)CO

> <MMDid>
22157

> <Molecular_Formula>
C23H41NO6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.293389

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    6.8928    8.6527    0.0000 O   0  0
    5.2979    5.7483    0.0000 O   0  0
    8.3938    8.6527    0.0000 O   0  0
    9.0998    5.0000    0.0000 O   0  0
    7.6387    5.0984    0.0000 O   0  0
   11.3959    8.6527    0.0000 O   0  0
   12.1508    7.3688    0.0000 O   0  0
    6.2686    7.4182    0.0000 C   0  0  1  0  0  0
    6.2752    6.5989    0.0000 C   0  0  2  0  0  0
    6.8974    7.7982    0.0000 C   0  0  1  0  0  0
    5.4926    6.3525    0.0000 C   0  0
    5.4811    7.6720    0.0000 C   0  0
    5.0000    7.0140    0.0000 C   0  0
    6.9706    6.3369    0.0000 C   0  0
    7.6478    7.3732    0.0000 C   0  0
    8.3984    7.7982    0.0000 C   0  0
    7.7076    6.7620    0.0000 C   0  0
    9.1489    7.3732    0.0000 C   0  0
    8.4445    6.3325    0.0000 C   0  0
    8.3997    5.4833    0.0000 C   0  0
    9.8993    7.7982    0.0000 C   0  0
   10.6499    7.3732    0.0000 C   0  0
   11.4004    7.7982    0.0000 C   0  0
 10  1  1  6
  2 11  2  0
  3 16  2  0
  4 20  2  0
  5 20  1  0
  6 23  2  0
  7 23  1  0
  8  9  1  0
  8 10  1  0
  8 12  1  6
  9 11  1  0
  9 14  1  1
 10 15  1  0
 11 13  1  0
 12 13  1  0
 14 17  1  0
 15 16  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010194

> <Synonyms>
LMFA03010194

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010194

> <Canonical_Smiles>
O[C@H](CC(=O)CCCC(=O)O)[C@H]1CCC(=O)[C@@H]1CCCC(=O)O

> <MMDid>
22158

> <Molecular_Formula>
C16H24O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.152205

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    5.4825    6.2315    0.0000 C   0  0  1  0  0  0
    6.3035    6.2315    0.0000 C   0  0  1  0  0  0
    6.5572    7.0123    0.0000 C   0  0  2  0  0  0
    5.8930    7.4949    0.0000 C   0  0  2  0  0  0
    5.2289    7.0123    0.0000 C   0  0
    7.2215    7.4949    0.0000 C   0  0
    6.9677    8.2757    0.0000 C   0  0
    6.1467    8.2757    0.0000 O   0  0
    7.0146    5.8210    0.0000 C   0  0
    7.7256    6.2315    0.0000 C   0  0
    8.4365    5.8210    0.0000 C   0  0  2  0  0  0
    9.1475    6.2315    0.0000 C   0  0
    9.8585    5.8210    0.0000 C   0  0
   10.5694    6.2315    0.0000 C   0  0
   11.2804    5.8210    0.0000 C   0  0
   11.9915    6.2315    0.0000 C   0  0
    8.4365    5.0000    0.0000 O   0  0
    5.0000    5.5673    0.0000 O   0  0
    7.4503    8.9399    0.0000 C   0  0
    7.4503    9.7608    0.0000 C   0  0
    8.1614   10.1713    0.0000 C   0  0
    8.8722    9.7608    0.0000 C   0  0
    9.5832   10.1713    0.0000 C   0  0
   10.2943    9.7608    0.0000 C   0  0
   11.0846   10.2171    0.0000 C   0  0
   11.9036    9.7443    0.0000 O   0  0
   11.0846   10.9342    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  1  0
  7  8  1  0
  4  8  1  6
  2  9  1  1
 10  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 17  1  6
  1 18  1  6
  7 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010195

> <Synonyms>
LMFA03010195

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010195

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(=C/CCCCCC(=O)O)\C[C@H]12

> <MMDid>
22159

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    6.2524    6.2924    0.0000 C   0  0  2  0  0  0
    6.2524    7.1062    0.0000 C   0  0  2  0  0  0
    5.4784    7.3578    0.0000 C   0  0  2  0  0  0
    5.0000    6.6993    0.0000 C   0  0
    5.4784    6.0408    0.0000 C   0  0  1  0  0  0
    6.9110    7.5846    0.0000 C   0  0
    7.6159    7.1777    0.0000 C   0  0
    6.9110    5.8140    0.0000 C   0  0
    7.6159    6.2209    0.0000 C   0  0
    8.3208    5.8140    0.0000 C   0  0  2  0  0  0
    9.0256    6.2209    0.0000 C   0  0
    9.7307    5.8140    0.0000 C   0  0
   10.4354    6.2209    0.0000 C   0  0
   11.1404    5.8140    0.0000 C   0  0
   11.8454    6.2209    0.0000 C   0  0
    5.2270    8.1318    0.0000 O   0  0
    8.3208    5.0000    0.0000 O   0  0
    8.3675    7.5621    0.0000 C   0  0
    8.3879    8.3353    0.0000 C   0  0
    7.6350    8.6812    0.0000 C   0  0
    6.6379    8.2357    0.0000 C   0  0
    5.8648    8.7219    0.0000 C   0  0
    5.8648    9.3759    0.0000 O   0  0
    5.2270    5.2668    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  1  6
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  2  0
  5 24  1  6
 22 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010196

> <Synonyms>
LMFA03010196

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010196

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2OC(=O)CCC\C=C/C[C@H]12

> <MMDid>
22160

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    5.2333    5.5975    0.0000 O   0  0
    5.2333    8.5434    0.0000 O   0  0
    9.1390    6.5785    0.0000 O   0  0
   10.4948    5.8418    0.0000 O   0  0
    6.2878    6.6519    0.0000 C   0  0  2  0  0  0
    6.2878    7.4888    0.0000 C   0  0  2  0  0  0
    5.4920    6.3933    0.0000 C   0  0  1  0  0  0
    5.4920    7.7475    0.0000 C   0  0  2  0  0  0
    5.0000    7.0703    0.0000 C   0  0
    6.9648    6.1600    0.0000 C   0  0
    6.9648    7.9807    0.0000 C   0  0
    7.6895    6.5785    0.0000 C   0  0
    8.4143    6.1600    0.0000 C   0  0  2  0  0  0
    7.6895    7.5623    0.0000 C   0  0
   10.0880    6.5731    0.0000 C   0  0
    8.4097    5.4812    0.0000 C   0  0
    8.5264    7.5623    0.0000 C   0  0
   10.5064    7.2560    0.0000 C   0  0
    9.2511    7.9807    0.0000 C   0  0
    8.9118    5.0000    0.0000 C   0  0
   10.0880    7.9807    0.0000 C   0  0
    9.7591    5.0000    0.0000 C   0  0
   10.4477    5.3975    0.0000 C   0  0
   11.1361    5.0000    0.0000 C   0  0
  7  1  1  6
  8  2  1  6
 13  3  1  1
  3 15  1  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 10  1  1
  6  8  1  0
  6 11  1  6
  7  9  1  0
  8  9  1  0
 10 12  2  0
 11 14  1  0
 12 13  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 20  1  0
 17 19  1  0
 18 21  1  0
 19 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010197

> <Synonyms>
LMFA03010197

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010197

> <Canonical_Smiles>
CC\C=C/C[C@@H]1OC(=O)CCC\C=C/C[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2\C=C\1

> <MMDid>
22161

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    5.2359    5.6251    0.0000 O   0  0
    5.2359    8.6033    0.0000 O   0  0
    9.1843    6.6169    0.0000 O   0  0
   10.5548    5.8722    0.0000 O   0  0
    6.3019    6.6912    0.0000 C   0  0  2  0  0  0
    6.3019    7.5371    0.0000 C   0  0  2  0  0  0
    5.4974    6.4297    0.0000 C   0  0  1  0  0  0
    5.4974    7.7987    0.0000 C   0  0
    5.0000    7.1142    0.0000 C   0  0
    6.9863    6.1938    0.0000 C   0  0
    6.9863    8.0345    0.0000 C   0  0
    7.7189    6.6169    0.0000 C   0  0
    8.4516    6.1938    0.0000 C   0  0  2  0  0  0
    7.7189    7.6115    0.0000 C   0  0
   10.1436    6.6114    0.0000 C   0  0
    8.4470    5.5076    0.0000 C   0  0
    8.5649    7.6115    0.0000 C   0  0
   10.5666    7.3018    0.0000 C   0  0
    9.2976    8.0345    0.0000 C   0  0
    8.9546    5.0211    0.0000 C   0  0
   10.1436    8.0345    0.0000 C   0  0
    9.5891    5.3807    0.0000 C   0  0
   10.2447    5.0000    0.0000 C   0  0
   10.8952    5.3755    0.0000 C   0  0
  7  1  1  6
  8  2  2  0
 13  3  1  1
  3 15  1  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 10  1  1
  6  8  1  0
  6 11  1  6
  7  9  1  0
  8  9  1  0
 10 12  2  0
 11 14  1  0
 12 13  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 20  1  0
 17 19  1  0
 18 21  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010198

> <Synonyms>
LMFA03010198

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010198

> <Canonical_Smiles>
CCCCC[C@@H]1OC(=O)CCC\C=C/C[C@@H]2[C@@H](\C=C\1)[C@H](O)CC2=O

> <MMDid>
22162

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    5.2333    5.5975    0.0000 O   0  0
    5.2333    8.5434    0.0000 O   0  0
    9.1390    6.5785    0.0000 O   0  0
   10.4948    5.8418    0.0000 O   0  0
    6.2878    6.6519    0.0000 C   0  0  2  0  0  0
    6.2878    7.4888    0.0000 C   0  0  2  0  0  0
    5.4920    6.3933    0.0000 C   0  0  1  0  0  0
    5.4920    7.7475    0.0000 C   0  0
    5.0000    7.0703    0.0000 C   0  0
    6.9648    6.1600    0.0000 C   0  0
    6.9648    7.9807    0.0000 C   0  0
    7.6895    6.5785    0.0000 C   0  0
    8.4143    6.1600    0.0000 C   0  0  2  0  0  0
    7.6895    7.5623    0.0000 C   0  0
   10.0880    6.5731    0.0000 C   0  0
    8.4097    5.4812    0.0000 C   0  0
    8.5264    7.5623    0.0000 C   0  0
   10.5064    7.2560    0.0000 C   0  0
    9.2511    7.9807    0.0000 C   0  0
    8.9118    5.0000    0.0000 C   0  0
   10.0880    7.9807    0.0000 C   0  0
    9.7591    5.0000    0.0000 C   0  0
   10.4477    5.3975    0.0000 C   0  0
   11.1361    5.0000    0.0000 C   0  0
  7  1  1  6
  8  2  2  0
 13  3  1  1
  3 15  1  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 10  1  1
  6  8  1  0
  6 11  1  6
  7  9  1  0
  8  9  1  0
 10 12  2  0
 11 14  1  0
 12 13  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 20  1  0
 17 19  1  0
 18 21  1  0
 19 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010199

> <Synonyms>
LMFA03010199

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010199

> <Canonical_Smiles>
CC\C=C/C[C@@H]1OC(=O)CCC\C=C/C[C@@H]2[C@@H](\C=C\1)[C@H](O)CC2=O

> <MMDid>
22163

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    5.2361    8.6071    0.0000 O   0  0
    9.1888    6.6186    0.0000 O   0  0
   10.5607    5.8731    0.0000 O   0  0
    6.3033    6.6930    0.0000 C   0  0  2  0  0  0
    6.3033    7.5398    0.0000 C   0  0  2  0  0  0
    5.4979    6.4312    0.0000 C   0  0
    5.4979    7.8017    0.0000 C   0  0
    5.0000    7.1164    0.0000 C   0  0
    6.9884    6.1951    0.0000 C   0  0
    6.9884    8.0377    0.0000 C   0  0
    7.7218    6.6186    0.0000 C   0  0
    8.4553    6.1951    0.0000 C   0  0  2  0  0  0
    7.7218    7.6142    0.0000 C   0  0
   10.1491    6.6131    0.0000 C   0  0
    8.4507    5.5081    0.0000 C   0  0
    8.5687    7.6142    0.0000 C   0  0
   10.5725    7.3042    0.0000 C   0  0
    9.3022    8.0377    0.0000 C   0  0
    8.9588    5.0211    0.0000 C   0  0
   10.1491    8.0377    0.0000 C   0  0
    9.5939    5.3811    0.0000 C   0  0
   10.2503    5.0000    0.0000 C   0  0
   10.9015    5.3759    0.0000 C   0  0
  7  1  2  0
 12  2  1  1
  2 14  1  0
  3 14  2  0
  4  5  1  0
  4  6  1  0
  4  9  1  1
  5  7  1  0
  5 10  1  6
  6  8  2  0
  7  8  1  0
  9 11  2  0
 10 13  1  0
 11 12  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 19  1  0
 16 18  1  0
 17 20  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010200

> <Synonyms>
LMFA03010200

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010200

> <Canonical_Smiles>
CCCCC[C@@H]1OC(=O)CCC\C=C/C[C@@H]2[C@H](C=CC2=O)\C=C\1

> <MMDid>
22164

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    6.3259    7.4588    0.0000 C   0  0  2  0  0  0
    6.3259    8.3205    0.0000 C   0  0  2  0  0  0
    5.5065    8.5868    0.0000 C   0  0
    5.0000    7.8897    0.0000 C   0  0
    5.5065    7.1925    0.0000 C   0  0  1  0  0  0
    7.0232    8.8270    0.0000 C   0  0
    7.7695    8.3961    0.0000 C   0  0
    7.0232    6.9524    0.0000 C   0  0
    7.7695    7.3832    0.0000 C   0  0
    8.5157    6.9524    0.0000 C   0  0  1  0  0  0
    9.2620    7.3832    0.0000 C   0  0
   10.0083    6.9524    0.0000 C   0  0
   10.7545    7.3832    0.0000 C   0  0
   11.5008    6.9524    0.0000 C   0  0
   12.2472    7.3832    0.0000 C   0  0
    5.3254    9.2624    0.0000 O   0  0
    8.5157    6.0906    0.0000 O   0  0
    8.6311    8.3961    0.0000 C   0  0
    9.3774    8.8270    0.0000 C   0  0
   10.1238    8.3961    0.0000 C   0  0
   10.8700    8.8270    0.0000 C   0  0
   11.6163    8.3961    0.0000 C   0  0
   12.3626    8.8270    0.0000 O   0  0
   11.6163    7.7068    0.0000 O   0  0
    5.2403    6.3730    0.0000 O   0  0
   12.9512    8.4872    0.0000 C   0  0
    8.1667    5.5288    0.0000 C   0  0
    8.6955    5.0000    0.0000 C   0  0
    7.5386    5.5288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  6
 23 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010201

> <Synonyms>
LMFA03010201

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010201

> <Canonical_Smiles>
CCCCC[C@@H](OC(=O)C)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC

> <MMDid>
22165

> <Molecular_Formula>
C23H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.25119

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    6.3280    7.4627    0.0000 C   0  0  2  0  0  0
    6.3280    8.3258    0.0000 C   0  0  2  0  0  0
    5.5073    8.5925    0.0000 C   0  0
    5.0000    7.8943    0.0000 C   0  0
    5.5073    7.1960    0.0000 C   0  0
    7.0264    8.8330    0.0000 C   0  0
    7.7739    8.4015    0.0000 C   0  0
    7.0264    6.9555    0.0000 C   0  0
    7.7739    7.3870    0.0000 C   0  0
    8.5213    6.9555    0.0000 C   0  0  1  0  0  0
    9.2687    7.3870    0.0000 C   0  0
   10.0163    6.9555    0.0000 C   0  0
   10.7636    7.3870    0.0000 C   0  0
   11.5112    6.9555    0.0000 C   0  0
   12.2587    7.3870    0.0000 C   0  0
    5.3260    9.2692    0.0000 O   0  0
    8.5213    6.0923    0.0000 O   0  0
    8.6369    8.4015    0.0000 C   0  0
    9.3843    8.8330    0.0000 C   0  0
   10.1320    8.4015    0.0000 C   0  0
   10.8793    8.8330    0.0000 C   0  0
   11.6268    8.4015    0.0000 C   0  0
   12.3743    8.8330    0.0000 O   0  0
   11.6268    7.7111    0.0000 O   0  0
   12.9638    8.4927    0.0000 C   0  0
    8.1717    5.5296    0.0000 C   0  0
    8.7013    5.0000    0.0000 C   0  0
    7.5427    5.5296    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  2  0
 10 17  1  1
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010202

> <Synonyms>
LMFA03010202

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010202

> <Canonical_Smiles>
CCCCC[C@@H](OC(=O)C)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(=O)OC

> <MMDid>
22166

> <Molecular_Formula>
C23H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.240625

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    6.2797    6.3205    0.0000 C   0  0  2  0  0  0
    6.2797    7.1521    0.0000 C   0  0  2  0  0  0
    5.4888    7.4092    0.0000 C   0  0  2  0  0  0
    5.0000    6.7363    0.0000 C   0  0
    5.4888    6.0635    0.0000 C   0  0  2  0  0  0
    6.9525    7.6409    0.0000 C   0  0
    7.6728    7.2251    0.0000 C   0  0
    6.9525    5.8317    0.0000 C   0  0
    7.6728    6.2475    0.0000 C   0  0
    8.3931    5.8317    0.0000 C   0  0
    9.1132    6.2475    0.0000 C   0  0
    9.8337    5.8317    0.0000 C   0  0
   10.5538    6.2475    0.0000 C   0  0
   11.2741    5.8317    0.0000 C   0  0
   11.9944    6.2475    0.0000 C   0  0
    5.2318    8.2001    0.0000 O   0  0
    8.3931    5.0000    0.0000 O   0  0
    8.5044    7.2251    0.0000 C   0  0
    9.2247    7.6409    0.0000 C   0  0
    9.9451    7.2251    0.0000 C   0  0
   10.6653    7.6409    0.0000 C   0  0
   11.3855    7.2251    0.0000 C   0  0
   12.1058    7.6409    0.0000 O   0  0
   11.3855    6.5598    0.0000 O   0  0
    5.2318    5.2726    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
 10 17  2  0
  7 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03010203

> <Synonyms>
LMFA03010203

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03010203

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22167

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    5.0000    7.8262    0.0000 C   0  0
    5.7252    8.2449    0.0000 C   0  0
    6.4504    7.8262    0.0000 C   0  0
    7.1756    8.2449    0.0000 C   0  0
    7.9008    7.8262    0.0000 C   0  0
    8.6261    8.2449    0.0000 C   0  0
    9.3512    7.8262    0.0000 C   0  0  2  0  0  0
   10.0764    8.2449    0.0000 C   0  0  2  0  0  0
   10.8017    7.8262    0.0000 C   0  0
   11.5269    8.2449    0.0000 C   0  0
   12.2521    7.8262    0.0000 C   0  0
   12.9773    8.2449    0.0000 C   0  0
   12.9773    9.0823    0.0000 O   0  0
   13.7025    7.8262    0.0000 O   0  0
    5.0000    6.9888    0.0000 C   0  0
    5.6130    6.3967    0.0000 C   0  0
    6.4295    6.3967    0.0000 C   0  0
    7.1547    6.8154    0.0000 C   0  0
    7.8799    6.3967    0.0000 C   0  0
    8.6052    6.8154    0.0000 C   0  0
    9.3304    6.3967    0.0000 C   0  0
   10.0556    6.8154    0.0000 C   0  0
   10.0764    9.0823    0.0000 O   0  0
    9.3512    7.0935    0.0000 S   0  0
   10.0764    7.5122    0.0000 C   0  0
   10.8017    7.0935    0.0000 C   0  0  1  0  0  0
   11.5269    7.5122    0.0000 C   0  0
   12.2521    7.0935    0.0000 O   0  0
   10.8017    6.2561    0.0000 N   0  0
   11.5269    7.8472    0.0000 O   0  0
   11.7687    5.8374    0.0000 C   0  0
   12.4939    6.2561    0.0000 C   0  0
   11.7687    5.0000    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  8 23  1  1
  7 24  1  6
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 26 29  1  1
 27 30  2  0
 31 29  1  0
 32 31  1  0
 31 33  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020008

> <Synonyms>
LMFA03020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020008

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)C)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
22168

> <Molecular_Formula>
C25H39NO6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.24981

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0  2  0  0  0
    7.1434    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.1119    6.2375    0.0000 C   0  0
   10.8264    6.6500    0.0000 C   0  0  2  0  0  0
   11.5409    6.2375    0.0000 C   0  0
   12.2553    6.6500    0.0000 C   0  0
   12.9699    6.2375    0.0000 C   0  0
   13.6843    6.6500    0.0000 C   0  0
   13.6843    7.4750    0.0000 O   0  0
   14.3987    6.2376    0.0000 O   0  0
   10.8264    7.4750    0.0000 O   0  0
    5.7145    7.4750    0.0000 O   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11  4  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 10 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  1
  6 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020017

> <Synonyms>
LMFA03020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020017

> <Canonical_Smiles>
CCCCCC#CC[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
22169

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.0000    6.2629    0.0000 C   0  0
    5.0000    5.4210    0.0000 C   0  0
    5.7291    5.0000    0.0000 C   0  0
    6.4583    5.4210    0.0000 C   0  0
    6.4583    6.2629    0.0000 C   0  0
    5.7291    6.6839    0.0000 C   0  0  2  0  0  0
    7.1874    6.6839    0.0000 C   0  0
    7.9165    6.2629    0.0000 C   0  0
    8.6457    6.6839    0.0000 C   0  0
    9.3749    6.2629    0.0000 C   0  0
    7.1874    5.0000    0.0000 C   0  0
    7.9165    5.4210    0.0000 C   0  0
    8.6457    5.0000    0.0000 C   0  0
    9.3749    5.4210    0.0000 C   0  0
   10.2168    6.2629    0.0000 C   0  0
   10.9459    6.6839    0.0000 C   0  0  2  0  0  0
   11.6751    6.2629    0.0000 C   0  0
   12.4042    6.6839    0.0000 C   0  0
   13.1334    6.2629    0.0000 C   0  0
   13.8625    6.6839    0.0000 C   0  0
   13.8625    7.5258    0.0000 O   0  0
   14.5916    6.2630    0.0000 O   0  0
   10.9459    7.5258    0.0000 O   0  0
    5.7291    7.5258    0.0000 O   0  0
   10.1040    5.0001    0.0000 F   0  0
    9.9566    5.7367    0.0000 F   0  0
    9.3749    6.0028    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11  4  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 10 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  2  0
 20 22  1  0
 16 23  1  1
  6 24  1  1
 14 25  1  0
 14 26  1  0
 14 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020019

> <Synonyms>
LMFA03020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020019

> <Canonical_Smiles>
O[C@@H](CCCC(=O)O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(F)(F)F

> <MMDid>
22170

> <Molecular_Formula>
C20H29F3O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.2017946

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    6.4794    6.6015    0.0000 C   0  0
    7.2191    7.0285    0.0000 C   0  0
    7.9587    6.6015    0.0000 C   0  0
    8.6985    7.0285    0.0000 C   0  0
    9.4381    6.6015    0.0000 C   0  0
   10.1778    7.0285    0.0000 C   0  0
   10.9175    6.6015    0.0000 C   0  0  2  0  0  0
   11.6572    7.0285    0.0000 C   0  0  2  0  0  0
   12.3969    6.6015    0.0000 C   0  0
   13.1366    7.0285    0.0000 C   0  0
   13.8762    6.6015    0.0000 C   0  0
   14.6160    7.0285    0.0000 C   0  0
   14.6160    7.8826    0.0000 O   0  0
   15.3556    6.6015    0.0000 O   0  0
   11.6572    7.8826    0.0000 O   0  0
   10.9175    5.8541    0.0000 S   0  0
   11.6572    6.2812    0.0000 C   0  0
   12.3969    5.8541    0.0000 C   0  0  1  0  0  0
   13.1366    6.2812    0.0000 C   0  0
   13.8762    5.8541    0.0000 N   0  0
   14.6160    6.2812    0.0000 C   0  0
   15.3556    5.8541    0.0000 C   0  0
   12.3969    5.0000    0.0000 N   0  0
   13.1366    6.6228    0.0000 O   0  0
   15.3556    5.3416    0.0000 O   0  0
   16.0953    6.2812    0.0000 O   0  0
    5.7397    7.0285    0.0000 C   0  0
    5.0000    6.6015    0.0000 C   0  0
    5.0000    5.7474    0.0000 C   0  0
    5.7397    5.3203    0.0000 C   0  0
    6.4794    5.7474    0.0000 C   0  0
    7.2191    5.3203    0.0000 C   0  0
    7.9587    5.7474    0.0000 C   0  0
    8.6985    5.3203    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  1
  7 16  1  6
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 18 23  1  1
 19 24  2  0
 22 25  2  0
 22 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020021

> <Synonyms>
LMFA03020021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020021

> <Canonical_Smiles>
CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
22171

> <Molecular_Formula>
C25H40N2O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.260709

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    6.4656    6.5865    0.0000 C   0  0
    7.1984    7.0096    0.0000 C   0  0
    7.9311    6.5865    0.0000 C   0  0
    8.6640    7.0096    0.0000 C   0  0
    9.3967    6.5865    0.0000 C   0  0
   10.1295    7.0096    0.0000 C   0  0
   10.8623    6.5865    0.0000 C   0  0  2  0  0  0
   11.5951    7.0096    0.0000 C   0  0  2  0  0  0
   12.3279    6.5865    0.0000 C   0  0
   13.0607    7.0096    0.0000 C   0  0
   13.7935    6.5865    0.0000 C   0  0
   14.5263    7.0096    0.0000 C   0  0
   14.5263    7.8558    0.0000 O   0  0
   15.2591    6.5865    0.0000 O   0  0
   11.5951    7.8558    0.0000 O   0  0
   10.8623    5.8462    0.0000 S   0  0
   11.5951    6.2692    0.0000 C   0  0
   12.3279    5.8462    0.0000 C   0  0  1  0  0  0
   13.0607    6.2692    0.0000 C   0  0
   13.7935    5.8462    0.0000 O   0  0
   12.3279    5.0000    0.0000 N   0  0
   13.0607    6.6077    0.0000 O   0  0
    5.7328    7.0096    0.0000 C   0  0
    5.0000    6.5865    0.0000 C   0  0
    5.0000    5.7404    0.0000 C   0  0
    5.7328    5.3173    0.0000 C   0  0
    6.4656    5.7404    0.0000 C   0  0
    7.1984    5.3173    0.0000 C   0  0
    7.9311    5.7404    0.0000 C   0  0
    8.6640    5.3173    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  1
  7 16  1  6
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 18 21  1  1
 19 22  2  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020022

> <Synonyms>
LMFA03020022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020022

> <Canonical_Smiles>
CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
22172

> <Molecular_Formula>
C23H37NO5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.239245

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    9.9365   11.6033    0.0000 C   0  0
   10.4103   11.8768    0.0000 O   0  0
    9.9365   11.0930    0.0000 O   0  0
    9.2315   12.0073    0.0000 C   0  0
    8.5263   11.6033    0.0000 C   0  0
    7.8210   12.0073    0.0000 C   0  0
    7.1157   11.6033    0.0000 C   0  0
    6.4104   11.6033    0.0000 C   0  0
    5.7051   12.0073    0.0000 C   0  0
    5.0000   11.5423    0.0000 C   0  0
    5.0059   10.6279    0.0000 C   0  0
    5.7173   10.2348    0.0000 C   0  0
    6.4163   10.6497    0.0000 C   0  0
    7.1277   10.2567    0.0000 C   0  0
    7.8267   10.6716    0.0000 C   0  0
    8.5381   10.2784    0.0000 C   0  0  2  0  0  0
    9.2370   10.6933    0.0000 C   0  0  2  0  0  0
    9.9485   10.3003    0.0000 C   0  0
   10.6474   10.7152    0.0000 C   0  0
   11.3588   10.3221    0.0000 C   0  0
   12.0578   10.7370    0.0000 C   0  0
   12.7693   10.3440    0.0000 C   0  0
    9.2370   11.2787    0.0000 O   0  0
   10.4863    8.9204    0.0000 C   0  0
    8.8676    9.6915    0.0000 S   0  0
    8.8676    8.9469    0.0000 C   0  0
    9.7169    8.4958    0.0000 C   0  0  2  0  0  0
   11.4002    8.3688    0.0000 N   0  0
   12.3247    8.9025    0.0000 C   0  0
   13.1956    8.3955    0.0000 C   0  0
   10.7306    7.1590    0.0000 C   0  0
   11.6889    7.6290    0.0000 C   0  0
   12.5752    7.0341    0.0000 C   0  0
   13.8798    8.8224    0.0000 O   0  0
   12.5752    6.1732    0.0000 C   0  0  1  0  0  0
   13.5245    5.6251    0.0000 C   0  0
   13.5245    5.0000    0.0000 O   0  0
   14.1476    5.9850    0.0000 O   0  0
   11.9778    5.5760    0.0000 N   0  0
   10.4863    9.5904    0.0000 O   0  0
    9.7169    7.6950    0.0000 N   0  0
   13.1956    7.7485    0.0000 O   0  0
   10.7306    6.3738    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  1
 25 26  1  0
 26 27  1  0
 27 24  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 30 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 35 39  1  1
 24 40  2  0
 27 41  1  1
 41 31  1  0
 30 42  1  0
 31 43  2  0
 16 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020031

> <Synonyms>
LMFA03020031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020031

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)\C=C\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22173

> <Molecular_Formula>
C30H47N3O9S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.303303

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   10.0836    9.0248    0.0000 C   0  0
   10.5716    9.3064    0.0000 O   0  0
   10.0836    8.4993    0.0000 O   0  0
    9.3578    9.4409    0.0000 C   0  0
    8.6314    9.0248    0.0000 C   0  0
    7.9051    9.4409    0.0000 C   0  0
    7.1788    9.0248    0.0000 C   0  0
    6.4525    9.0248    0.0000 C   0  0
    5.7262    9.4409    0.0000 C   0  0
    5.0000    8.9620    0.0000 C   0  0
    5.0061    8.0203    0.0000 C   0  0
    5.7387    7.6155    0.0000 C   0  0
    6.4586    8.0428    0.0000 C   0  0
    7.1912    7.6380    0.0000 C   0  0
    7.9110    8.0653    0.0000 C   0  0
    8.6436    7.6605    0.0000 C   0  0  2  0  0  0
    9.3634    8.0877    0.0000 C   0  0  2  0  0  0
   10.0960    7.6830    0.0000 C   0  0
   10.8158    8.1102    0.0000 C   0  0
   11.5485    7.7054    0.0000 C   0  0
   12.2682    8.1328    0.0000 C   0  0
   13.0009    7.7279    0.0000 C   0  0
    9.3634    8.6906    0.0000 O   0  0
   10.6499    6.2620    0.0000 C   0  0
    8.9829    7.0560    0.0000 S   0  0
    8.9829    6.2892    0.0000 C   0  0
    9.8575    5.8247    0.0000 C   0  0  2  0  0  0
   11.5910    5.6939    0.0000 N   0  0
   12.5430    6.2435    0.0000 C   0  0
   13.4400    5.7214    0.0000 C   0  0
   14.1445    6.1610    0.0000 O   0  0
   10.6499    6.9519    0.0000 O   0  0
    9.8575    5.0000    0.0000 N   0  0
   13.4400    5.0551    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  1
 25 26  1  0
 26 27  1  0
 27 24  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 24 32  2  0
 27 33  1  1
 30 34  1  0
 16 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020032

> <Synonyms>
LMFA03020032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020032

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(=O)O)\C=C\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22174

> <Molecular_Formula>
C25H40N2O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.260709

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   10.1556    9.0818    0.0000 C   0  0
   10.6505    9.3674    0.0000 O   0  0
   10.1556    8.5489    0.0000 O   0  0
    9.4195    9.5037    0.0000 C   0  0
    8.6828    9.0818    0.0000 C   0  0
    7.9462    9.5037    0.0000 C   0  0
    7.2097    9.0818    0.0000 C   0  0
    6.4730    9.0818    0.0000 C   0  0
    5.7365    9.5037    0.0000 C   0  0
    5.0000    9.0181    0.0000 C   0  0
    5.0062    8.0631    0.0000 C   0  0
    5.7492    7.6525    0.0000 C   0  0
    6.4792    8.0858    0.0000 C   0  0
    7.2222    7.6754    0.0000 C   0  0
    7.9522    8.1087    0.0000 C   0  0
    8.6952    7.6981    0.0000 C   0  0  2  0  0  0
    9.4251    8.1314    0.0000 C   0  0  2  0  0  0
   10.1681    7.7210    0.0000 C   0  0
   10.8981    8.1543    0.0000 C   0  0
   11.6412    7.7437    0.0000 C   0  0
   12.3711    8.1771    0.0000 C   0  0
   13.1141    7.7665    0.0000 C   0  0
    9.4251    8.7428    0.0000 O   0  0
   10.7298    6.2798    0.0000 C   0  0
    9.0393    7.0851    0.0000 S   0  0
    9.0393    6.3075    0.0000 C   0  0
    9.9262    5.8363    0.0000 C   0  0  2  0  0  0
   11.6843    5.7037    0.0000 N   0  0
   10.7298    6.9795    0.0000 O   0  0
    9.9262    5.0000    0.0000 N   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  1
 25 26  1  0
 26 27  1  0
 27 24  1  0
 24 28  1  0
 24 29  2  0
 27 30  1  1
 16 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03020033

> <Synonyms>
LMFA03020033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03020033

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)N)\C=C\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22175

> <Molecular_Formula>
C23H38N2O4S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.255229

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    5.0000    6.2696    0.0000 C   0  0
    5.0000    5.4233    0.0000 C   0  0  2  0  0  0
    5.7321    5.0000    0.0000 O   0  0
    6.4628    5.4233    0.0000 C   0  0  1  0  0  0
    6.4628    6.2696    0.0000 C   0  0  2  0  0  0
    5.7321    6.6913    0.0000 C   0  0  1  0  0  0
    7.1949    5.0000    0.0000 C   0  0
    7.9258    5.4233    0.0000 C   0  0
    7.9258    6.2696    0.0000 C   0  0
    7.1949    6.6913    0.0000 C   0  0
    5.7321    5.8449    0.0000 O   0  0
    8.6594    5.0000    0.0000 C   0  0
    9.3930    5.4233    0.0000 C   0  0
   10.1264    5.0000    0.0000 C   0  0
   10.8600    5.4233    0.0000 C   0  0
   11.5936    5.0000    0.0000 C   0  0
   12.3272    5.4233    0.0000 C   0  0
    8.6345    6.6787    0.0000 C   0  0
    9.3430    6.2696    0.0000 C   0  0
   10.0517    6.6787    0.0000 C   0  0
   10.7602    6.2696    0.0000 C   0  0
   11.4688    6.6787    0.0000 C   0  0
   12.0177    6.3618    0.0000 O   0  0
   11.4688    7.3557    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  9 10  1  0
  5 10  1  6
  6 11  1  6
  2 11  1  6
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03030000

> <Synonyms>
LMFA03030000

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03030000

> <Canonical_Smiles>
CCCCCCCC[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22176

> <Molecular_Formula>
C20H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.26136

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    7.1642    7.6431    0.0000 C   0  0
    7.8850    7.2269    0.0000 C   0  0
    7.1642    5.8323    0.0000 C   0  0
    7.8850    6.2484    0.0000 C   0  0
    8.6058    5.8323    0.0000 C   0  0  2  0  0  0
    9.3266    6.2484    0.0000 C   0  0
   10.0474    5.8323    0.0000 C   0  0
    8.7173    7.2269    0.0000 C   0  0
    9.4381    7.6431    0.0000 C   0  0
   10.1590    7.2269    0.0000 C   0  0
   10.8798    7.6431    0.0000 C   0  0
   11.6006    7.2269    0.0000 C   0  0
   12.3214    7.6431    0.0000 O   0  0
   11.6006    6.6651    0.0000 O   0  0
    5.0000    7.1535    0.0000 C   0  0
    5.0000    6.3213    0.0000 C   0  0  2  0  0  0
    5.7207    5.9051    0.0000 O   0  0
    6.4415    6.3213    0.0000 C   0  0  1  0  0  0
    6.4415    7.1535    0.0000 C   0  0  2  0  0  0
    5.7207    7.5696    0.0000 C   0  0  1  0  0  0
    5.7207    6.7374    0.0000 O   0  0
    8.6058    5.0000    0.0000 O   0  0
   10.8797    5.8323    0.0000 C   0  0
   11.6004    6.2484    0.0000 C   0  0
   12.3212    5.8323    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19  1  1  6
 18  3  1  1
 20 21  1  6
 16 21  1  6
  5 22  1  6
  7 23  2  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03030005

> <Synonyms>
LMFA03030005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03030005

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22177

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.8849    7.6431    0.0000 C   0  0
    8.6057    7.2269    0.0000 C   0  0
    7.8849    5.8323    0.0000 C   0  0
    8.6057    6.2484    0.0000 C   0  0
    9.3266    5.8323    0.0000 C   0  0  2  0  0  0
   10.0474    6.2484    0.0000 C   0  0
   10.7682    5.8323    0.0000 C   0  0
    9.4380    7.2269    0.0000 C   0  0
   10.1589    7.6431    0.0000 C   0  0
   10.8797    7.2269    0.0000 C   0  0
   11.6005    7.6431    0.0000 C   0  0
   12.3213    7.2269    0.0000 C   0  0
   13.0421    7.6431    0.0000 O   0  0
   12.3213    6.6651    0.0000 O   0  0
    5.7207    7.1535    0.0000 C   0  0
    5.7207    6.3213    0.0000 C   0  0  3  0  0  0
    6.4415    5.9051    0.0000 O   0  0
    7.1623    6.3213    0.0000 C   0  0  1  0  0  0
    7.1623    7.1535    0.0000 C   0  0  2  0  0  0
    6.4415    7.5696    0.0000 C   0  0  1  0  0  0
    9.3266    5.0000    0.0000 O   0  0
    6.4415    8.4019    0.0000 O   0  0
    5.0000    5.9051    0.0000 O   0  0
   11.6004    5.8323    0.0000 C   0  0
   12.3212    6.2484    0.0000 C   0  0
   13.0420    5.8323    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19  1  1  6
 18  3  1  1
  5 21  1  6
 20 22  1  6
 16 23  1  4
  7 24  2  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03030006

> <Synonyms>
LMFA03030006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03030006

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22178

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   12.4774    7.2328    0.0000 C   0  0
   13.2194    6.8042    0.0000 O   0  0
   12.4774    7.9189    0.0000 O   0  0
   11.7299    6.8042    0.0000 C   0  0
   10.9822    7.2327    0.0000 C   0  0
   10.2344    6.8042    0.0000 C   0  0
    9.4866    7.2327    0.0000 C   0  0
    8.7388    6.8042    0.0000 C   0  0
    7.9910    7.2327    0.0000 C   0  0
    7.2434    6.8042    0.0000 C   0  0  1  0  0  0
    6.4956    7.2327    0.0000 C   0  0  2  0  0  0
    5.7478    6.8042    0.0000 C   0  0
    5.7478    6.0253    0.0000 C   0  0
    6.4956    5.6230    0.0000 O   0  0
    7.2434    6.0383    0.0000 C   0  0
    7.9910    5.6230    0.0000 C   0  0
    8.7388    6.0383    0.0000 C   0  0
    9.4866    5.6230    0.0000 C   0  0  2  0  0  0
   10.2344    6.0383    0.0000 C   0  0
   10.9822    5.6230    0.0000 C   0  0
   11.7299    6.0383    0.0000 C   0  0
   12.4777    5.6230    0.0000 C   0  0
   13.2255    6.0383    0.0000 C   0  0
    6.4956    7.8425    0.0000 O   0  0
    5.0000    5.6750    0.0000 O   0  0
    9.4866    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 15  1  0
 11 24  1  6
 13 25  1  0
 18 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03030008

> <Synonyms>
LMFA03030008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03030008

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C1OC(O)C[C@H](O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
22179

> <Molecular_Formula>
C20H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.25119

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   12.6004    6.8341    0.0000 C   0  0
   13.3545    7.2697    0.0000 O   0  0
   12.6004    6.2644    0.0000 O   0  0
   11.8406    7.2695    0.0000 C   0  0
   11.0806    6.8340    0.0000 C   0  0
   10.3205    7.2695    0.0000 C   0  0
    9.5604    6.8340    0.0000 C   0  0
    8.8003    6.8340    0.0000 C   0  0
    8.0402    7.2695    0.0000 C   0  0
    7.2803    6.8340    0.0000 C   0  0  1  0  0  0
    6.5202    7.2695    0.0000 C   0  0  2  0  0  0
    5.7601    6.8340    0.0000 C   0  0
    5.7601    6.0423    0.0000 C   0  0
    6.5202    5.6332    0.0000 O   0  0
    7.2803    6.0555    0.0000 C   0  0  2  0  0  0
    8.0402    5.6332    0.0000 C   0  0
    8.8003    6.0555    0.0000 C   0  0
    9.5604    5.6332    0.0000 C   0  0  2  0  0  0
   10.3205    6.0555    0.0000 C   0  0
   11.0806    5.6332    0.0000 C   0  0
   11.8406    5.6332    0.0000 C   0  0
   12.6007    6.0555    0.0000 C   0  0
   13.3608    5.6332    0.0000 C   0  0
    6.5202    7.8894    0.0000 O   0  0
    5.0000    5.6861    0.0000 O   0  0
    9.5604    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 10 15  1  0
 11 24  1  6
 13 25  2  0
 18 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03030009

> <Synonyms>
LMFA03030009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03030009

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
22180

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.9506    0.0000 C   0  0
    5.0000    6.0772    0.0000 C   0  0
    5.7563    5.6406    0.0000 C   0  0
    6.5127    6.0772    0.0000 C   0  0
    6.5127    6.9506    0.0000 C   0  0
    5.7563    7.3873    0.0000 C   0  0
    7.2690    7.3873    0.0000 C   0  0
    8.0255    6.9506    0.0000 C   0  0
    8.7819    7.3873    0.0000 C   0  0  1  0  0  0
    9.5382    6.9506    0.0000 C   0  0  2  0  0  0
   10.2947    7.3873    0.0000 C   0  0
   11.0510    6.9506    0.0000 C   0  0
   11.8074    7.3873    0.0000 C   0  0
   12.5638    6.9506    0.0000 C   0  0
    7.2539    5.6152    0.0000 C   0  0  2  0  0  0
    8.0102    6.0518    0.0000 C   0  0
    8.7666    5.6152    0.0000 C   0  0
    9.5230    6.0518    0.0000 C   0  0
   10.2794    5.6152    0.0000 C   0  0
   11.0358    6.0518    0.0000 C   0  0
    7.2539    5.0000    0.0000 O   0  0
    8.7819    8.0788    0.0000 O   0  0
    9.5708    6.3392    0.0000 O   0  0
   12.5638    6.3377    0.0000 O   0  0
   13.1476    7.2877    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  4 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 21  1  6
  9 22  1  6
 10 23  1  6
 14 24  2  0
 14 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03040003

> <Synonyms>
LMFA03040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03040003

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O

> <MMDid>
22181

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    6.4953    7.9006    0.0000 C   0  0
    7.2407    7.4706    0.0000 C   0  0
    7.9862    7.9006    0.0000 C   0  0
    8.7315    7.4706    0.0000 C   0  0
    9.4769    7.9006    0.0000 C   0  0
   10.1902    7.4919    0.0000 O   0  0
    9.4769    8.5278    0.0000 O   0  0
    7.0748    6.2276    0.0000 C   0  0
    7.8932    6.2276    0.0000 C   0  0
    8.6020    5.8184    0.0000 C   0  0  2  0  0  0
    9.3107    6.2276    0.0000 C   0  0
   10.0194    5.8184    0.0000 C   0  0
   10.7282    6.2276    0.0000 C   0  0
   11.4369    5.8184    0.0000 C   0  0
   12.1457    6.2276    0.0000 C   0  0
    8.6020    5.0000    0.0000 O   0  0
    5.0000    7.3350    0.0000 C   0  0
    5.5766    6.7584    0.0000 C   0  0
    6.5516    6.7584    0.0000 C   0  0
    5.6773    7.9006    0.0000 C   0  0
  1  2  1  0
  3  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  6
 17 18  1  0
 18 19  2  0
 19  8  1  0
  1 20  2  0
 17 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050002

> <Synonyms>
LMFA03050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050002

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC(=O)O

> <MMDid>
22182

> <Molecular_Formula>
C17H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.203845

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5275    6.6027    0.0000 C   0  0
    6.3711    6.6027    0.0000 C   0  0
    5.5275    5.0000    0.0000 C   0  0
    6.3711    5.0000    0.0000 C   0  0
    5.0000    5.8011    0.0000 C   0  0
    7.1017    6.1809    0.0000 C   0  0
    7.8323    6.6027    0.0000 C   0  0
    7.1017    5.4218    0.0000 C   0  0
    7.8323    5.0000    0.0000 C   0  0
    8.5628    6.1809    0.0000 C   0  0  2  0  0  0
    9.2934    6.6027    0.0000 C   0  0
   10.0240    6.1809    0.0000 C   0  0
   10.7546    6.6027    0.0000 C   0  0
   11.4851    6.1809    0.0000 C   0  0
   12.2158    6.6027    0.0000 O   0  0
   11.4851    5.6537    0.0000 O   0  0
    8.5628    5.4217    0.0000 C   0  0
    9.2933    5.0000    0.0000 C   0  0
   10.0238    5.4217    0.0000 C   0  0
   10.7543    5.0000    0.0000 C   0  0
   11.4849    5.4217    0.0000 C   0  0
   12.2154    5.0000    0.0000 C   0  0
    8.5628    5.6613    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  2  0
  8  4  1  0
  9  8  1  0
 10  7  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 14 16  2  0
 17  9  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 10 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050005

> <Synonyms>
LMFA03050005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050005

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
22183

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.2540    5.4125    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0  2  0  0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    7.9685    5.0000    0.0000 C   0  0
    8.6830    5.4125    0.0000 C   0  0
    9.3975    5.0000    0.0000 C   0  0
   10.1120    5.4125    0.0000 C   0  0
   10.8265    5.0000    0.0000 C   0  0
    9.2869    6.2376    0.0000 C   0  0
   10.0014    6.6501    0.0000 C   0  0
   10.7158    6.2376    0.0000 C   0  0
   11.4302    6.6501    0.0000 C   0  0
   12.1447    6.2376    0.0000 C   0  0
   12.1447    5.4126    0.0000 O   0  0
   12.8591    6.6501    0.0000 O   0  0
    7.1435    7.4750    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 10  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  2  0
 20 22  1  0
  8 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050011

> <Synonyms>
LMFA03050011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050011

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCC(=O)O

> <MMDid>
22184

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    7.3629    0.0000 C   0  0
    6.3243    7.3629    0.0000 C   0  0
    5.5095    5.8148    0.0000 C   0  0
    6.3243    5.8148    0.0000 C   0  0  2  0  0  0
    5.0000    6.5885    0.0000 C   0  0
    7.0300    6.9554    0.0000 C   0  0
    7.7357    7.3629    0.0000 C   0  0
    7.0300    6.2222    0.0000 C   0  0
    7.7357    5.8148    0.0000 C   0  0
    8.5505    7.3629    0.0000 C   0  0
    8.5505    5.8148    0.0000 C   0  0
    9.2562    6.9554    0.0000 C   0  0
    9.9619    7.3629    0.0000 C   0  0
   10.6676    6.9554    0.0000 C   0  0
   11.3732    7.3629    0.0000 C   0  0
   12.0789    6.9554    0.0000 O   0  0
    9.2562    6.2222    0.0000 C   0  0
    9.9619    5.8148    0.0000 C   0  0
   10.6676    6.2222    0.0000 C   0  0
   11.3732    5.8148    0.0000 C   0  0
   12.0789    6.2222    0.0000 C   0  0
   11.3732    8.1776    0.0000 O   0  0
    6.3243    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  4 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050012

> <Synonyms>
LMFA03050012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050012

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)CC\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22185

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
   12.0921    6.2283    0.0000 C   0  0
   13.5106    6.2283    0.0000 C   0  0
   12.8014    6.6378    0.0000 C   0  0
   14.2199    6.6378    0.0000 C   0  0
   14.9292    6.2283    0.0000 C   0  0
   15.6384    6.6378    0.0000 C   0  0
   16.3477    6.2283    0.0000 C   0  0
   17.0570    6.6378    0.0000 C   0  0
   17.7663    6.2283    0.0000 C   0  0
   18.4755    6.6378    0.0000 C   0  0
   19.1848    6.2283    0.0000 O   0  0
   18.4755    7.4567    0.0000 O   0  0
   11.3829    6.6377    0.0000 C   0  0
   10.6737    6.2283    0.0000 C   0  0
    9.9645    6.6377    0.0000 C   0  0
    9.2553    6.2283    0.0000 C   0  0
    8.5461    6.6377    0.0000 C   0  0
    7.8368    6.2283    0.0000 C   0  0
    7.1276    6.6377    0.0000 C   0  0
    6.4184    6.2283    0.0000 C   0  0
    5.7092    6.6377    0.0000 C   0  0
    5.0000    6.2283    0.0000 C   0  0
   12.5894    7.4288    0.0000 O   0  0
   11.5949    7.4288    0.0000 O   0  0
   10.6737    5.4094    0.0000 O   0  0
    8.5461    7.4566    0.0000 O   0  0
    9.2552    7.8661    0.0000 O   0  0
    9.9645    5.0000    0.0000 O   0  0
   19.8939    6.6377    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  3 23  1  0
 13 24  1  0
 24 23  1  0
 14 25  1  0
 17 26  1  0
 26 27  1  0
 25 28  1  0
 11 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050013

> <Synonyms>
LMFA03050013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050013

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C(OO)C1CC(OO1)\C=C\C=C\CCCC(=O)OC

> <MMDid>
22186

> <Molecular_Formula>
C21H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.22537

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
   12.0922    5.7910    0.0000 C   0  0
   13.5107    5.7910    0.0000 C   0  0
   12.8014    6.2005    0.0000 C   0  0
   14.2200    6.2005    0.0000 C   0  0
   14.9292    5.7910    0.0000 C   0  0
   15.6385    6.2005    0.0000 C   0  0
   16.3477    5.7910    0.0000 C   0  0
   17.0570    6.2005    0.0000 C   0  0
   17.7663    5.7910    0.0000 C   0  0
   18.4755    6.2005    0.0000 C   0  0
   19.1848    5.7910    0.0000 O   0  0
   18.4755    7.0195    0.0000 O   0  0
   11.3829    6.2005    0.0000 C   0  0
   10.6737    5.7910    0.0000 C   0  0
    9.9645    6.2005    0.0000 C   0  0
    9.2553    5.7910    0.0000 C   0  0
    8.5461    6.2005    0.0000 C   0  0
    7.8368    5.7910    0.0000 C   0  0
    7.1276    6.2005    0.0000 C   0  0
    6.4184    5.7910    0.0000 C   0  0
    5.7092    6.2005    0.0000 C   0  0
    5.0000    5.7910    0.0000 C   0  0
   19.8940    6.2004    0.0000 C   0  0
   14.7172    5.0000    0.0000 O   0  0
   13.7226    5.0000    0.0000 O   0  0
   15.6385    7.0194    0.0000 O   0  0
   16.3477    7.4288    0.0000 O   0  0
    8.5461    7.0194    0.0000 O   0  0
    9.2552    7.4288    0.0000 O   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  2  0
 13  1  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 11 23  1  0
  5 24  1  0
  2 25  1  0
 25 24  1  0
  6 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050014

> <Synonyms>
LMFA03050014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050014

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C=C\C=C\C1CC(OO1)C(CCCC(=O)OC)OO

> <MMDid>
22187

> <Molecular_Formula>
C21H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.22537

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.0873    6.0297    0.0000 C   0  0
   19.8230    5.6048    0.0000 O   0  0
   19.0873    6.7100    0.0000 O   0  0
   18.3462    5.6048    0.0000 C   0  0
   17.6047    6.0296    0.0000 C   0  0
   16.8633    5.6048    0.0000 C   0  0
   16.1218    6.0296    0.0000 C   0  0
   15.3804    5.6048    0.0000 C   0  0
   14.6389    6.0296    0.0000 C   0  0
   13.8975    5.6048    0.0000 C   0  0
   13.1560    6.0296    0.0000 C   0  0
   12.4145    5.6048    0.0000 C   0  0
   11.6731    6.0296    0.0000 C   0  0
   10.9316    5.6048    0.0000 C   0  0
   10.1902    6.0296    0.0000 C   0  0
    9.4487    5.6048    0.0000 C   0  0
    8.7073    6.0296    0.0000 C   0  0
    7.9658    5.6048    0.0000 C   0  0
    7.2244    6.0296    0.0000 C   0  0
    6.4829    5.6048    0.0000 C   0  0
    5.7415    6.0296    0.0000 C   0  0
    5.0000    5.6048    0.0000 C   0  0
   16.1218    6.6343    0.0000 O   0  0
   15.3804    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
  8 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050015

> <Synonyms>
LMFA03050015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050015

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\CC(O)C(O)CCCC(=O)O

> <MMDid>
22188

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.0873    6.0297    0.0000 C   0  0
   19.8230    5.6048    0.0000 O   0  0
   19.0873    6.7100    0.0000 O   0  0
   18.3462    5.6048    0.0000 C   0  0
   17.6047    6.0296    0.0000 C   0  0
   16.8633    5.6048    0.0000 C   0  0
   16.1218    6.0296    0.0000 C   0  0
   15.3804    5.6048    0.0000 C   0  0
   14.6389    6.0296    0.0000 C   0  0
   13.8975    5.6048    0.0000 C   0  0
   13.1560    6.0296    0.0000 C   0  0
   12.4145    5.6048    0.0000 C   0  0
   11.6731    6.0296    0.0000 C   0  0
   10.9316    5.6048    0.0000 C   0  0
   10.1902    6.0296    0.0000 C   0  0
    9.4487    5.6048    0.0000 C   0  0
    8.7073    6.0296    0.0000 C   0  0
    7.9658    5.6048    0.0000 C   0  0
    7.2244    6.0296    0.0000 C   0  0
    6.4829    5.6048    0.0000 C   0  0
    5.7415    6.0296    0.0000 C   0  0
    5.0000    5.6048    0.0000 C   0  0
   13.8975    5.0000    0.0000 O   0  0
   13.1560    6.6343    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 11 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03050016

> <Synonyms>
LMFA03050016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03050016

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CC(O)C(O)C\C=C\CCCC(=O)O

> <MMDid>
22189

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   11.6232    6.8511    0.0000 C   0  0
   10.8974    6.4321    0.0000 C   0  0
   10.1717    6.8511    0.0000 C   0  0
    9.4459    6.4321    0.0000 C   0  0
    8.7202    6.8511    0.0000 C   0  0
    7.8821    6.8511    0.0000 C   0  0
    7.1564    6.4321    0.0000 C   0  0
    6.4306    6.8511    0.0000 C   0  0
    5.5926    6.8511    0.0000 C   0  0
    5.0000    6.2586    0.0000 C   0  0
    5.5926    5.5673    0.0000 C   0  0  1  0  0  0
    6.4306    5.5673    0.0000 C   0  0
    7.1564    5.9863    0.0000 C   0  0
    7.8821    5.5673    0.0000 C   0  0
    8.7202    5.5673    0.0000 C   0  0
   11.6232    7.5663    0.0000 O   0  0
   12.3517    6.4305    0.0000 O   0  0
    9.4362    5.9807    0.0000 C   0  0
   10.1521    5.5673    0.0000 C   0  0
   10.8682    5.9807    0.0000 C   0  0
   11.5841    5.5673    0.0000 C   0  0
   12.3001    5.9807    0.0000 C   0  0
    5.2651    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 11  1  0
  1 16  2  0
  1 17  1  0
 18 15  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 11 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060003

> <Synonyms>
LMFA03060003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060003

> <Canonical_Smiles>
CCCCC\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22190

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.2906    7.4730    0.0000 C   0  0
    9.5766    7.0609    0.0000 C   0  0
    8.8626    7.4730    0.0000 C   0  0
    8.1487    7.0609    0.0000 C   0  0
    7.4347    7.4730    0.0000 C   0  0  1  0  0  0
   10.2906    8.1766    0.0000 O   0  0
   11.0073    7.0593    0.0000 O   0  0
    6.6232    7.0045    0.0000 C   0  0
    5.8116    7.4730    0.0000 C   0  0
    5.0000    7.0045    0.0000 C   0  0
    7.4436    8.2086    0.0000 O   0  0
    5.0000    6.1257    0.0000 C   0  0
    5.7994    5.6642    0.0000 C   0  0
    6.5456    6.0432    0.0000 C   0  0
    7.3552    6.0432    0.0000 C   0  0
    8.1035    5.6575    0.0000 C   0  0
    8.7975    6.0453    0.0000 C   0  0
    9.5012    5.6390    0.0000 C   0  0  2  0  0  0
   10.2048    6.0453    0.0000 C   0  0
   10.9085    5.6390    0.0000 C   0  0
   11.6121    6.0453    0.0000 C   0  0
   12.3157    5.6390    0.0000 C   0  0
   13.0194    6.0453    0.0000 C   0  0
    9.5012    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  2  0
  1  7  1  0
  8  5  1  0
  9  8  2  0
 10  9  1  0
  5 11  1  1
 10 12  2  0
 12 13  1  0
 14 15  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 18 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060010

> <Synonyms>
LMFA03060010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060010

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
22191

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    5.5016    0.0000 C   0  0
    5.0000    6.3510    0.0000 C   0  0
    5.6905    5.0000    0.0000 C   0  0
    5.7390    6.7774    0.0000 C   0  0
    6.4781    6.3510    0.0000 C   0  0
    7.2172    6.7774    0.0000 C   0  0
    7.9562    6.3510    0.0000 C   0  0
    8.6954    6.7774    0.0000 C   0  0
    9.4344    6.3510    0.0000 C   0  0  2  0  0  0
    6.5056    5.0000    0.0000 C   0  0
    7.2115    5.4076    0.0000 C   0  0
    7.9174    5.0000    0.0000 C   0  0
    8.6233    5.4076    0.0000 C   0  0
    9.3292    5.0000    0.0000 C   0  0
   10.0351    5.4076    0.0000 C   0  0
   10.1656    6.7732    0.0000 C   0  0  2  0  0  0
   10.8550    6.3751    0.0000 C   0  0
   11.6487    6.8334    0.0000 C   0  0
   12.4553    6.3678    0.0000 C   0  0
   13.3521    6.8855    0.0000 C   0  0
    9.4344    5.8191    0.0000 O   0  0
   10.1656    7.5586    0.0000 O   0  0
   14.0581    6.4780    0.0000 O   0  0
   13.3521    7.4913    0.0000 O   0  0
  1  2  1  0
  4  5  1  0
  1  3  1  0
  2  4  2  0
  6  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  3 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  6
 16 22  1  1
 20 23  1  0
 20 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060017

> <Synonyms>
LMFA03060017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060017

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O

> <MMDid>
22192

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    5.5016    0.0000 C   0  0
    5.0000    6.3510    0.0000 C   0  0
    5.6905    5.0000    0.0000 C   0  0
    5.7390    6.7774    0.0000 C   0  0
    6.4781    6.3510    0.0000 C   0  0
    7.2172    6.7774    0.0000 C   0  0
    7.9562    6.3510    0.0000 C   0  0
    8.6954    6.7774    0.0000 C   0  0
    9.4344    6.3510    0.0000 C   0  0  1  0  0  0
    6.5056    5.0000    0.0000 C   0  0
    7.2115    5.4076    0.0000 C   0  0
    7.9174    5.0000    0.0000 C   0  0
    8.6233    5.4076    0.0000 C   0  0
    9.3292    5.0000    0.0000 C   0  0
   10.0351    5.4076    0.0000 C   0  0
   10.1656    6.7732    0.0000 C   0  0  2  0  0  0
   10.8550    6.3751    0.0000 C   0  0
   11.6487    6.8334    0.0000 C   0  0
   12.4553    6.3678    0.0000 C   0  0
   13.3521    6.8855    0.0000 C   0  0
    9.4344    5.8191    0.0000 O   0  0
   10.1656    7.5586    0.0000 O   0  0
   14.0581    6.4780    0.0000 O   0  0
   13.3521    7.4913    0.0000 O   0  0
  1  2  1  0
  4  5  1  0
  1  3  1  0
  2  4  2  0
  6  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  3 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 21  1  1
 16 22  1  1
 20 23  1  0
 20 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060018

> <Synonyms>
LMFA03060018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060018

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O

> <MMDid>
22193

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3243    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3243    5.0000    0.0000 C   0  0
    5.0000    5.7737    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5505    6.5481    0.0000 C   0  0
    8.5505    5.0000    0.0000 C   0  0
    9.2562    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0  2  0  0  0
   10.6676    6.1407    0.0000 C   0  0
   11.3732    6.5481    0.0000 C   0  0
   12.0789    6.1407    0.0000 O   0  0
    9.2562    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   10.6676    5.4074    0.0000 C   0  0
   11.3732    5.0000    0.0000 C   0  0
   12.0789    5.4074    0.0000 C   0  0
   11.3732    7.3629    0.0000 O   0  0
    9.9619    7.3629    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 13 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060023

> <Synonyms>
LMFA03060023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060023

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C[C@@H](O)CC(=O)O

> <MMDid>
22194

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5266    6.6002    0.0000 C   0  0
    6.3689    6.6002    0.0000 C   0  0
    5.5266    5.0000    0.0000 C   0  0
    6.3689    5.0000    0.0000 C   0  0
    5.0000    5.7998    0.0000 C   0  0
    7.0983    6.1790    0.0000 C   0  0
    7.8277    6.6002    0.0000 C   0  0
    7.0983    5.4211    0.0000 C   0  0
    7.8277    5.0000    0.0000 C   0  0
    8.6700    5.0000    0.0000 C   0  0
    9.3994    5.4211    0.0000 C   0  0
   10.1288    5.0000    0.0000 C   0  0
   10.8582    5.4211    0.0000 C   0  0
   11.5876    5.0000    0.0000 C   0  0
   12.3170    5.4211    0.0000 C   0  0
    8.5571    6.1790    0.0000 C   0  0  1  0  0  0
    9.2865    6.6002    0.0000 C   0  0
   10.0160    6.1790    0.0000 C   0  0
   10.7454    6.6002    0.0000 C   0  0
   11.4748    6.1790    0.0000 C   0  0
   12.2042    6.6002    0.0000 O   0  0
   11.4748    5.6527    0.0000 O   0  0
    8.5571    5.6316    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  2  0
  8  4  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16  7  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 20 22  2  0
 16 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060024

> <Synonyms>
LMFA03060024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060024

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](O)CCCC(=O)O

> <MMDid>
22195

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0  1  0  0  0
    6.3243    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3243    5.0000    0.0000 C   0  0
    5.0000    5.7738    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5506    6.5481    0.0000 C   0  0
    8.5506    5.0000    0.0000 C   0  0
    9.2562    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0
   10.6676    6.1407    0.0000 C   0  0
   11.3732    6.5481    0.0000 C   0  0
   12.0789    6.1407    0.0000 O   0  0
    9.2562    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   10.6676    5.4074    0.0000 C   0  0
   11.3732    5.0000    0.0000 C   0  0
   12.0789    5.4074    0.0000 C   0  0
   11.3732    7.3629    0.0000 O   0  0
    5.1229    7.2653    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  1 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060026

> <Synonyms>
LMFA03060026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060026

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/CCCC(=O)O

> <MMDid>
22196

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5165    6.5692    0.0000 C   0  0
    6.3424    6.5692    0.0000 C   0  0
    5.5165    5.0000    0.0000 C   0  0
    6.3424    5.0000    0.0000 C   0  0
    5.0000    5.7843    0.0000 C   0  0
    7.0577    6.1562    0.0000 C   0  0
    7.7731    6.5692    0.0000 C   0  0
    7.0577    5.4130    0.0000 C   0  0
    7.7731    5.0000    0.0000 C   0  0
    8.5990    6.5692    0.0000 C   0  0
    9.3143    6.1562    0.0000 C   0  0
   10.0296    6.5692    0.0000 C   0  0
   10.7449    6.1562    0.0000 C   0  0
   11.4602    6.5692    0.0000 C   0  0
   12.1755    6.1562    0.0000 O   0  0
   11.4602    7.3951    0.0000 O   0  0
    8.4883    5.4130    0.0000 C   0  0  1  0  0  0
    9.2036    5.0000    0.0000 C   0  0
    9.9190    5.4130    0.0000 C   0  0
   10.6342    5.0000    0.0000 C   0  0
   11.3495    5.4130    0.0000 C   0  0
   12.0649    5.0000    0.0000 C   0  0
    8.4883    5.9911    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  2  0
  7 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
 17  9  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 17 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060030

> <Synonyms>
LMFA03060030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060030

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22197

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    6.5489    0.0000 C   0  0
    6.3251    6.5489    0.0000 C   0  0
    5.5098    5.0000    0.0000 C   0  0
    6.3251    5.0000    0.0000 C   0  0
    5.0000    5.7742    0.0000 C   0  0
    7.0311    6.1413    0.0000 C   0  0
    7.7372    6.5489    0.0000 C   0  0
    7.0311    5.4076    0.0000 C   0  0
    7.7372    5.0000    0.0000 C   0  0
    8.5525    6.5489    0.0000 C   0  0
    8.5525    5.0000    0.0000 C   0  0
    9.2585    6.1413    0.0000 C   0  0
    9.9645    6.5489    0.0000 C   0  0
   10.6706    6.1413    0.0000 C   0  0
   11.3767    6.5489    0.0000 C   0  0
   12.0827    6.1413    0.0000 O   0  0
    9.2585    5.4076    0.0000 C   0  0
    9.9645    5.0000    0.0000 C   0  0
   10.6706    5.4076    0.0000 C   0  0
   11.3767    5.0000    0.0000 C   0  0
   12.0827    5.4076    0.0000 C   0  0
   11.3767    7.3641    0.0000 O   0  0
    5.1230    7.2664    0.0000 O   0  0
    5.6995    7.8429    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  1 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060040

> <Synonyms>
LMFA03060040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060040

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC(=O)O

> <MMDid>
22198

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    7.9602    0.0000 C   0  0
    6.3251    7.9602    0.0000 C   0  0
    5.5098    6.4113    0.0000 C   0  0
    6.3251    6.4113    0.0000 C   0  0
    5.0000    7.1855    0.0000 C   0  0
    7.0311    7.5525    0.0000 C   0  0
    7.7372    7.9602    0.0000 C   0  0
    7.0311    6.8189    0.0000 C   0  0
    7.7372    6.4113    0.0000 C   0  0
    8.5525    7.9602    0.0000 C   0  0
    8.5525    6.4113    0.0000 C   0  0
    9.2585    7.5525    0.0000 C   0  0
    9.9646    7.9602    0.0000 C   0  0
   10.6707    7.5525    0.0000 C   0  0
   11.3767    7.9602    0.0000 C   0  0
   12.0828    7.5525    0.0000 O   0  0
    9.2585    6.8189    0.0000 C   0  0
    9.9646    6.4113    0.0000 C   0  0
   10.6707    6.8189    0.0000 C   0  0
   11.3767    6.4113    0.0000 C   0  0
   12.0828    6.8189    0.0000 C   0  0
   11.3767    8.7754    0.0000 O   0  0
    5.1231    5.6937    0.0000 O   0  0
    5.5512    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  2  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  3 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060041

> <Synonyms>
LMFA03060041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060041

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC(=O)O)OO

> <MMDid>
22199

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    6.5489    0.0000 C   0  0
    6.3251    6.5489    0.0000 C   0  0
    5.5098    5.0000    0.0000 C   0  0
    6.3251    5.0000    0.0000 C   0  0
    5.0000    5.7742    0.0000 C   0  0
    7.0311    6.1413    0.0000 C   0  0
    7.7372    6.5489    0.0000 C   0  0
    7.0311    5.4076    0.0000 C   0  0
    7.7372    5.0000    0.0000 C   0  0
    8.5525    6.5489    0.0000 C   0  0
    8.5525    5.0000    0.0000 C   0  0
    9.2585    6.1413    0.0000 C   0  0
    9.9646    6.5489    0.0000 C   0  0
   10.6706    6.1413    0.0000 C   0  0
   11.3767    6.5489    0.0000 C   0  0
   12.0827    6.1413    0.0000 O   0  0
    9.2585    5.4076    0.0000 C   0  0
    9.9646    5.0000    0.0000 C   0  0
   10.6706    5.4076    0.0000 C   0  0
   11.3767    5.0000    0.0000 C   0  0
   12.0827    5.4076    0.0000 C   0  0
   11.3767    7.3641    0.0000 O   0  0
    7.5262    7.3363    0.0000 O   0  0
    7.9338    8.0423    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  7 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060044

> <Synonyms>
LMFA03060044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060044

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC(OO)\C=C\CCC(=O)O

> <MMDid>
22200

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    7.9127    0.0000 C   0  0
    6.3251    7.9127    0.0000 C   0  0
    5.5098    6.3638    0.0000 C   0  0
    6.3251    6.3638    0.0000 C   0  0
    5.0000    7.1380    0.0000 C   0  0
    7.0311    7.5051    0.0000 C   0  0
    7.7372    7.9127    0.0000 C   0  0
    7.0311    6.7714    0.0000 C   0  0
    7.7372    6.3638    0.0000 C   0  0
    8.5525    7.9127    0.0000 C   0  0
    8.5525    6.3638    0.0000 C   0  0
    9.2585    7.5051    0.0000 C   0  0
    9.9646    7.9127    0.0000 C   0  0
   10.6707    7.5051    0.0000 C   0  0
   11.3767    7.9127    0.0000 C   0  0
   12.0827    7.5051    0.0000 O   0  0
    9.2585    6.7714    0.0000 C   0  0
    9.9646    6.3638    0.0000 C   0  0
   10.6707    6.7714    0.0000 C   0  0
   11.3767    6.3638    0.0000 C   0  0
   12.0827    6.7714    0.0000 C   0  0
   11.3767    8.7279    0.0000 O   0  0
    7.5262    5.5764    0.0000 O   0  0
    8.1026    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  9 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060045

> <Synonyms>
LMFA03060045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060045

> <Canonical_Smiles>
CCCC\C=C\C(C\C=C/C\C=C/C\C=C/CCCC(=O)O)OO

> <MMDid>
22201

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5725    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0015    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2375    0.0000 C   0  0
   14.2884    6.6500    0.0000 O   0  0
   13.5739    5.4126    0.0000 O   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.7159    5.4126    0.0000 O   0  0
   11.4303    5.0002    0.0000 O   0  0
    5.7145    7.4749    0.0000 O   0  0
    6.4289    7.8874    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 16 18  2  0
 19  4  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 12 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060046

> <Synonyms>
LMFA03060046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060046

> <Canonical_Smiles>
CCCCC\C=C/CC(OO)\C=C\C=C\C=C\C(CCCC(=O)O)OO

> <MMDid>
22202

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    7.7465    0.0000 C   0  0
    6.3263    7.7465    0.0000 C   0  0
    5.5103    6.1961    0.0000 C   0  0
    6.3263    6.1961    0.0000 C   0  0
    5.0000    6.9711    0.0000 C   0  0
    7.0330    7.3385    0.0000 C   0  0
    7.7398    7.7465    0.0000 C   0  0
    7.0330    6.6041    0.0000 C   0  0
    7.7398    6.1961    0.0000 C   0  0
    8.5559    7.7465    0.0000 C   0  0
    8.5559    6.1961    0.0000 C   0  0
    9.2626    7.3385    0.0000 C   0  0
    9.9693    7.7465    0.0000 C   0  0
   10.6761    7.3385    0.0000 C   0  0
   11.3828    7.7465    0.0000 C   0  0
   12.0895    7.3385    0.0000 O   0  0
    9.2626    6.6041    0.0000 C   0  0
    9.9693    6.1961    0.0000 C   0  0
   10.6761    6.6041    0.0000 C   0  0
   11.3828    6.1961    0.0000 C   0  0
   12.0895    6.6041    0.0000 C   0  0
   11.3828    8.5625    0.0000 O   0  0
    8.7671    8.5347    0.0000 O   0  0
    9.5552    8.7458    0.0000 O   0  0
    8.7671    5.4080    0.0000 O   0  0
    9.4737    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  2  0
  8  4  1  0
  9  8  2  0
  7 10  1  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 10 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060047

> <Synonyms>
LMFA03060047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060047

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C=C/C\C=C/C=C/C(CCCC(=O)O)OO

> <MMDid>
22203

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    7.5497    0.0000 C   0  0
    6.3263    7.5497    0.0000 C   0  0
    5.5103    5.9993    0.0000 C   0  0
    6.3263    5.9993    0.0000 C   0  0
    5.0000    6.7743    0.0000 C   0  0
    7.0331    7.1417    0.0000 C   0  0
    7.7398    7.5497    0.0000 C   0  0
    7.0331    6.4074    0.0000 C   0  0
    7.7398    5.9993    0.0000 C   0  0
    8.5559    7.5497    0.0000 C   0  0
    8.5559    5.9993    0.0000 C   0  0
    9.2626    7.1417    0.0000 C   0  0
    9.9693    7.5497    0.0000 C   0  0
   10.6761    7.1417    0.0000 C   0  0
   11.3828    7.5497    0.0000 C   0  0
   12.0895    7.1417    0.0000 O   0  0
    9.2626    6.4074    0.0000 C   0  0
    9.9693    5.9993    0.0000 C   0  0
   10.6761    6.4074    0.0000 C   0  0
   11.3828    5.9993    0.0000 C   0  0
   12.0895    6.4074    0.0000 C   0  0
   11.3828    8.3657    0.0000 O   0  0
    6.5375    8.3378    0.0000 O   0  0
    7.3257    8.5490    0.0000 O   0  0
    8.7671    5.2112    0.0000 O   0  0
    9.5552    5.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  2  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  2  0
  7 10  2  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
  2 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060048

> <Synonyms>
LMFA03060048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060048

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C=C/C=C\C(C\C=C/CCCC(=O)O)OO

> <MMDid>
22204

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    7.0625    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    5.7145    5.8250    0.0000 C   0  0
    6.4290    7.0625    0.0000 C   0  0
    5.7145    7.4750    0.0000 C   0  0
    6.5395    5.8250    0.0000 C   0  0
    7.1434    7.4749    0.0000 C   0  0  2  0  0  0
    7.8578    7.0624    0.0000 C   0  0
    8.5724    7.4749    0.0000 C   0  0
    9.2868    7.0624    0.0000 C   0  0
   10.0013    7.4749    0.0000 C   0  0
   10.7158    7.0625    0.0000 O   0  0
   10.0013    8.2999    0.0000 O   0  0
    7.2540    6.2375    0.0000 C   0  0
    7.9685    5.8250    0.0000 C   0  0
    8.6829    6.2375    0.0000 C   0  0
    9.3974    5.8250    0.0000 C   0  0  2  0  0  0
   10.1119    6.2375    0.0000 C   0  0
   10.8264    5.8250    0.0000 C   0  0
   11.5409    6.2375    0.0000 C   0  0
   12.2553    5.8250    0.0000 C   0  0
   12.9699    6.2375    0.0000 C   0  0
    9.3974    5.0000    0.0000 O   0  0
    7.1434    8.2999    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  4  5  2  0
  5  1  1  0
  3  6  2  0
  4  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14  6  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 17 23  1  6
  7 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060049

> <Synonyms>
LMFA03060049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060049

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C\C=C/C=C\C=C\[C@@H](O)CCCC(=O)O

> <MMDid>
22205

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    7.0624    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7145    5.8249    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    6.4290    7.0624    0.0000 C   0  0
    5.7145    7.4749    0.0000 C   0  0
    7.1435    7.4749    0.0000 C   0  0  2  0  0  0
    7.8580    7.0624    0.0000 C   0  0
    8.5725    7.4749    0.0000 C   0  0
    9.3975    7.4749    0.0000 C   0  0
   10.1120    7.0624    0.0000 C   0  0
   10.8266    7.4749    0.0000 C   0  0
   11.5410    7.0624    0.0000 C   0  0
   12.2555    7.4749    0.0000 C   0  0
   12.9700    7.0624    0.0000 O   0  0
   12.2555    8.2999    0.0000 O   0  0
    7.1434    5.8249    0.0000 C   0  0  2  0  0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
   10.7156    6.2374    0.0000 C   0  0
    7.1435    8.2998    0.0000 O   0  0
    7.1434    5.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  7 23  1  1
 17 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060050

> <Synonyms>
LMFA03060050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060050

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC(=O)O

> <MMDid>
22206

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.0873    6.0297    0.0000 C   0  0
   19.8230    5.6048    0.0000 O   0  0
   19.0873    6.7100    0.0000 O   0  0
   18.3462    5.6048    0.0000 C   0  0
   17.6047    6.0296    0.0000 C   0  0
   16.8633    5.6048    0.0000 C   0  0
   16.1218    6.0296    0.0000 C   0  0
   15.3804    5.6048    0.0000 C   0  0
   14.6389    6.0296    0.0000 C   0  0
   13.8975    5.6048    0.0000 C   0  0
   13.1560    6.0296    0.0000 C   0  0
   12.4145    5.6048    0.0000 C   0  0
   11.6731    6.0296    0.0000 C   0  0
   10.9316    5.6048    0.0000 C   0  0
   10.1902    6.0296    0.0000 C   0  0
    9.4487    5.6048    0.0000 C   0  0
    8.7073    6.0296    0.0000 C   0  0
    7.9658    5.6048    0.0000 C   0  0
    7.2244    6.0296    0.0000 C   0  0
    6.4829    5.6048    0.0000 C   0  0
    5.7415    6.0296    0.0000 C   0  0
    5.0000    5.6048    0.0000 C   0  0
   16.1218    6.6343    0.0000 O   0  0
   10.9316    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 14 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060052

> <Synonyms>
LMFA03060052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060052

> <Canonical_Smiles>
CCCCC\C=C\CC(O)\C=C\C=C\C=C\C(O)CCCC(=O)O

> <MMDid>
22207

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.0873    6.0297    0.0000 C   0  0
   19.8230    5.6048    0.0000 O   0  0
   19.0873    6.7100    0.0000 O   0  0
   18.3462    5.6048    0.0000 C   0  0
   17.6047    6.0296    0.0000 C   0  0
   16.8633    5.6048    0.0000 C   0  0
   16.1218    6.0296    0.0000 C   0  0
   15.3804    5.6048    0.0000 C   0  0
   14.6389    6.0296    0.0000 C   0  0
   13.8975    5.6048    0.0000 C   0  0
   13.1560    6.0296    0.0000 C   0  0
   12.4145    5.6048    0.0000 C   0  0
   11.6731    6.0296    0.0000 C   0  0
   10.9316    5.6048    0.0000 C   0  0
   10.1902    6.0296    0.0000 C   0  0
    9.4487    5.6048    0.0000 C   0  0
    8.7073    6.0296    0.0000 C   0  0
    7.9658    5.6048    0.0000 C   0  0
    7.2244    6.0296    0.0000 C   0  0
    6.4829    5.6048    0.0000 C   0  0
    5.7415    6.0296    0.0000 C   0  0
    5.0000    5.6048    0.0000 C   0  0
   13.8975    5.0000    0.0000 O   0  0
    8.7073    6.6343    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 17 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060053

> <Synonyms>
LMFA03060053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060053

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C\C=C\C(O)C\C=C\CCCC(=O)O

> <MMDid>
22208

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   15.4488    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060054

> <Synonyms>
LMFA03060054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060054

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC(O)\C=C\CCC(=O)O

> <MMDid>
22209

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    6.0364    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   13.9561    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060055

> <Synonyms>
LMFA03060055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060055

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C\C(O)C\C=C\CCCC(=O)O

> <MMDid>
22210

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1797    6.0365    0.0000 C   0  0
   19.9203    5.6087    0.0000 O   0  0
   19.1797    6.7212    0.0000 O   0  0
   18.4338    5.6087    0.0000 C   0  0
   17.6874    6.0364    0.0000 C   0  0
   16.9411    5.6087    0.0000 C   0  0
   16.1948    6.0364    0.0000 C   0  0
   15.4485    5.6087    0.0000 C   0  0
   14.7022    6.0364    0.0000 C   0  0
   13.9558    5.6087    0.0000 C   0  0  2  0  0  0
   13.2095    6.0364    0.0000 C   0  0
   12.4632    6.0364    0.0000 C   0  0
   11.7168    5.6087    0.0000 C   0  0
   10.9705    5.6087    0.0000 C   0  0
   10.2242    6.0364    0.0000 C   0  0
    9.4780    5.6087    0.0000 C   0  0
    8.7315    5.6087    0.0000 C   0  0
    7.9853    6.0364    0.0000 C   0  0
    7.2389    5.6087    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7462    5.6087    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   13.9558    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060056

> <Synonyms>
LMFA03060056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060056

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C\[C@H](O)C\C=C\CCCC(=O)O

> <MMDid>
22211

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    6.0364    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   13.9561    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060057

> <Synonyms>
LMFA03060057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060057

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C\C(=O)C\C=C\CCCC(=O)O

> <MMDid>
22212

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    6.0364    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0  1  0  0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   13.2098    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060059

> <Synonyms>
LMFA03060059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060059

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C[C@@H](O)\C=C/C=C/CCCC(=O)O

> <MMDid>
22213

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    6.0364    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   13.2098    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060060

> <Synonyms>
LMFA03060060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060060

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(=O)\C=C/C=C/CCCC(=O)O

> <MMDid>
22214

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    6.0364    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   11.7171    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060062

> <Synonyms>
LMFA03060062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060062

> <Canonical_Smiles>
CCCCC\C=C/C=C\C(O)C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
22215

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    6.0364    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0  2  0  0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   10.9707    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060064

> <Synonyms>
LMFA03060064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060064

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C/C=C\C\C=C\CCCC(=O)O

> <MMDid>
22216

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    6.0364    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
    9.4781    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060065

> <Synonyms>
LMFA03060065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060065

> <Canonical_Smiles>
CCCC\C=C/C(O)C\C=C/C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
22217

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    6.0364    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
    8.7317    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060066

> <Synonyms>
LMFA03060066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060066

> <Canonical_Smiles>
CCCCCC(O)\C=C/C=C\C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
22218

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    5.6088    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    6.0364    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0  1  0  0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
    8.7317    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060067

> <Synonyms>
LMFA03060067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060067

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C/C=C\C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
22219

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.1802    6.0365    0.0000 C   0  0
   19.9208    5.6088    0.0000 O   0  0
   19.1802    6.7213    0.0000 O   0  0
   18.4342    5.6088    0.0000 C   0  0
   17.6878    6.0364    0.0000 C   0  0
   16.9415    5.6088    0.0000 C   0  0
   16.1952    6.0364    0.0000 C   0  0
   15.4488    5.6088    0.0000 C   0  0
   14.7025    6.0364    0.0000 C   0  0
   13.9561    5.6088    0.0000 C   0  0
   13.2098    5.6088    0.0000 C   0  0
   12.4634    6.0364    0.0000 C   0  0
   11.7171    5.6088    0.0000 C   0  0
   10.9707    6.0364    0.0000 C   0  0
   10.2244    6.0364    0.0000 C   0  0
    9.4781    5.6088    0.0000 C   0  0
    8.7317    5.6088    0.0000 C   0  0
    7.9854    6.0364    0.0000 C   0  0
    7.2390    5.6088    0.0000 C   0  0
    6.4927    6.0364    0.0000 C   0  0
    5.7463    5.6088    0.0000 C   0  0
    5.0000    6.0364    0.0000 C   0  0
   11.7171    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060068

> <Synonyms>
LMFA03060068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060068

> <Canonical_Smiles>
CCCCC\C=C/C=C\C(=O)C\C=C/C\C=C\CCCC(=O)O

> <MMDid>
22220

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.4313    6.0548    0.0000 C   0  0
   20.1849    5.6196    0.0000 O   0  0
   19.4313    6.7517    0.0000 O   0  0
   18.6720    5.6196    0.0000 C   0  0
   17.9125    6.0547    0.0000 C   0  0
   17.1529    5.6196    0.0000 C   0  0
   16.3934    6.0547    0.0000 C   0  0
   15.6338    6.0547    0.0000 C   0  0
   14.8743    5.6196    0.0000 C   0  0
   14.1147    6.0547    0.0000 C   0  0
   13.3551    5.6196    0.0000 C   0  0
   12.5956    6.0547    0.0000 C   0  0
   11.8360    5.6196    0.0000 C   0  0
   11.0765    5.6196    0.0000 C   0  0
   10.3169    6.0547    0.0000 C   0  0
    9.5573    5.6196    0.0000 C   0  0
    8.7978    5.6196    0.0000 C   0  0
    8.0382    6.0547    0.0000 C   0  0
    7.2787    5.6196    0.0000 C   0  0
    6.5191    5.6196    0.0000 C   0  0
    5.7596    6.0547    0.0000 C   0  0
    5.0000    5.6196    0.0000 C   0  0
   14.1147    6.6742    0.0000 O   0  0
   13.3551    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 11 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060076

> <Synonyms>
LMFA03060076

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060076

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(=O)O

> <MMDid>
22221

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.4313    6.0548    0.0000 C   0  0
   20.1849    5.6196    0.0000 O   0  0
   19.4313    6.7517    0.0000 O   0  0
   18.6720    5.6196    0.0000 C   0  0
   17.9125    6.0547    0.0000 C   0  0
   17.1529    5.6196    0.0000 C   0  0
   16.3934    6.0547    0.0000 C   0  0
   15.6338    6.0547    0.0000 C   0  0
   14.8743    5.6196    0.0000 C   0  0
   14.1147    6.0547    0.0000 C   0  0
   13.3551    6.0547    0.0000 C   0  0
   12.5956    5.6196    0.0000 C   0  0
   11.8360    6.0547    0.0000 C   0  0
   11.0765    6.0547    0.0000 C   0  0
   10.3169    5.6196    0.0000 C   0  0
    9.5573    6.0547    0.0000 C   0  0
    8.7978    5.6196    0.0000 C   0  0
    8.0382    6.0547    0.0000 C   0  0
    7.2787    5.6196    0.0000 C   0  0
    6.5191    5.6196    0.0000 C   0  0
    5.7596    6.0547    0.0000 C   0  0
    5.0000    5.6196    0.0000 C   0  0
    9.5573    6.6742    0.0000 O   0  0
    8.7978    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060077

> <Synonyms>
LMFA03060077

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060077

> <Canonical_Smiles>
CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22222

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.4313    6.0548    0.0000 C   0  0
   20.1849    5.6196    0.0000 O   0  0
   19.4313    6.7517    0.0000 O   0  0
   18.6720    5.6196    0.0000 C   0  0
   17.9125    6.0547    0.0000 C   0  0
   17.1529    5.6196    0.0000 C   0  0
   16.3934    6.0547    0.0000 C   0  0
   15.6338    6.0547    0.0000 C   0  0
   14.8743    5.6196    0.0000 C   0  0
   14.1147    6.0547    0.0000 C   0  0
   13.3551    6.0547    0.0000 C   0  0
   12.5956    5.6196    0.0000 C   0  0
   11.8360    6.0547    0.0000 C   0  0
   11.0765    6.0547    0.0000 C   0  0
   10.3169    5.6196    0.0000 C   0  0
    9.5573    6.0547    0.0000 C   0  0
    8.7978    6.0547    0.0000 C   0  0
    8.0382    5.6196    0.0000 C   0  0
    7.2787    6.0547    0.0000 C   0  0
    6.5191    5.6196    0.0000 C   0  0
    5.7596    6.0547    0.0000 C   0  0
    5.0000    5.6196    0.0000 C   0  0
    7.2787    6.6742    0.0000 O   0  0
    6.5191    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 20 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060078

> <Synonyms>
LMFA03060078

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060078

> <Canonical_Smiles>
CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22223

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.4315    6.0548    0.0000 C   0  0
   20.1851    5.6195    0.0000 O   0  0
   19.4315    6.7517    0.0000 O   0  0
   18.6722    5.6195    0.0000 C   0  0
   17.9127    6.0547    0.0000 C   0  0
   17.1530    5.6195    0.0000 C   0  0
   16.3935    6.0547    0.0000 C   0  0
   15.6340    6.0547    0.0000 C   0  0
   14.8744    5.6195    0.0000 C   0  0
   14.1148    6.0547    0.0000 C   0  0
   13.3552    6.0547    0.0000 C   0  0
   12.5956    5.6195    0.0000 C   0  0
   11.8360    6.0547    0.0000 C   0  0
   11.0765    5.6195    0.0000 C   0  0
   10.3170    6.0547    0.0000 C   0  0
    9.5574    5.6195    0.0000 C   0  0
    8.7978    5.6195    0.0000 C   0  0
    8.0382    6.0547    0.0000 C   0  0
    7.2787    5.6195    0.0000 C   0  0
    6.5191    5.6195    0.0000 C   0  0
    5.7595    6.0547    0.0000 C   0  0
    5.0000    5.6195    0.0000 C   0  0
   11.8360    6.6741    0.0000 O   0  0
   11.0765    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 14 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060079

> <Synonyms>
LMFA03060079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060079

> <Canonical_Smiles>
CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22224

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.2833    6.8130    0.0000 C   0  0
    9.5703    6.4014    0.0000 C   0  0
    8.8573    6.8130    0.0000 C   0  0
    8.1443    6.4014    0.0000 C   0  0
    7.4313    6.8130    0.0000 C   0  0
   10.2833    7.5155    0.0000 O   0  0
   10.9990    6.3998    0.0000 O   0  0
    6.6209    6.3451    0.0000 C   0  0
    5.8104    6.8130    0.0000 C   0  0
    5.0000    6.3451    0.0000 C   0  0
    7.4402    7.5475    0.0000 O   0  0
    5.0000    5.4675    0.0000 C   0  0
    5.7982    5.0066    0.0000 C   0  0
    6.5434    5.3851    0.0000 C   0  0
    7.3519    5.3851    0.0000 C   0  0
    8.0992    5.0000    0.0000 C   0  0
    8.7922    5.3872    0.0000 C   0  0
    9.6278    5.3872    0.0000 C   0  0
   10.2985    5.0000    0.0000 C   0  0
   10.9692    5.3872    0.0000 C   0  0
   11.6399    5.0000    0.0000 C   0  0
   12.3105    5.3872    0.0000 C   0  0
   12.9813    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  2  0
  1  7  1  0
  8  5  1  0
  9  8  2  0
 10  9  1  0
  5 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  2  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060084

> <Synonyms>
LMFA03060084

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060084

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(=O)O

> <MMDid>
22225

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   11.6231    6.8511    0.0000 C   0  0
   10.8973    6.4321    0.0000 C   0  0
   10.1717    6.8511    0.0000 C   0  0
    9.4458    6.4321    0.0000 C   0  0
    8.7202    6.8511    0.0000 C   0  0
    7.8821    6.8511    0.0000 C   0  0
    7.1564    6.4321    0.0000 C   0  0
    6.4306    6.8511    0.0000 C   0  0
    5.5926    6.8511    0.0000 C   0  0
    5.0000    6.2586    0.0000 C   0  0
    5.5926    5.5673    0.0000 C   0  0
    6.4306    5.5673    0.0000 C   0  0
    7.1564    5.9864    0.0000 C   0  0
    7.8821    5.5673    0.0000 C   0  0
    8.7202    5.5673    0.0000 C   0  0
   11.6231    7.5663    0.0000 O   0  0
   12.3516    6.4305    0.0000 O   0  0
    9.4362    5.9807    0.0000 C   0  0
   10.1521    5.5673    0.0000 C   0  0
   10.8681    5.9807    0.0000 C   0  0
   11.5840    5.5673    0.0000 C   0  0
   12.3000    5.9807    0.0000 C   0  0
    5.2651    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 11  1  0
  1 16  2  0
  1 17  1  0
 18 15  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 11 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060085

> <Synonyms>
LMFA03060085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060085

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22226

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    8.7784    6.7759    0.0000 C   0  0
    8.0801    6.3727    0.0000 C   0  0
    7.3816    6.7759    0.0000 C   0  0
    6.5878    6.3176    0.0000 C   0  0
    5.7938    6.7759    0.0000 C   0  0
    5.0000    6.3176    0.0000 C   0  0
    7.3903    7.4954    0.0000 O   0  0
    5.0000    5.4580    0.0000 C   0  0
    5.7819    5.0065    0.0000 C   0  0
    6.5118    5.3772    0.0000 C   0  0
    7.3038    5.3772    0.0000 C   0  0
    8.0359    5.0000    0.0000 C   0  0
    9.5848    6.7763    0.0000 C   0  0
   10.2831    6.3728    0.0000 C   0  0
   10.9816    6.7758    0.0000 C   0  0
   11.6800    6.3725    0.0000 C   0  0
   12.3784    6.7758    0.0000 C   0  0
   13.0768    6.3725    0.0000 O   0  0
   12.3784    7.5822    0.0000 O   0  0
    8.7142    5.4361    0.0000 C   0  0
    9.4126    5.0328    0.0000 C   0  0
   10.1110    5.4361    0.0000 C   0  0
   10.8094    5.0328    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  3  7  1  0
  6  8  2  0
  8  9  1  0
 10 11  2  0
  9 10  1  0
 11 12  1  0
  1 13  2  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060086

> <Synonyms>
LMFA03060086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060086

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(=O)O

> <MMDid>
22227

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   11.4443    6.3779    0.0000 C   0  0
   10.7453    5.9744    0.0000 C   0  0
   10.0463    6.3779    0.0000 C   0  0
    9.3472    5.9744    0.0000 C   0  0
    8.6481    6.3779    0.0000 C   0  0
    7.8409    6.3779    0.0000 C   0  0
    7.1419    5.9744    0.0000 C   0  0
    6.4427    6.3779    0.0000 C   0  0
    5.6356    6.3779    0.0000 C   0  0
   11.4443    7.0668    0.0000 O   0  0
   12.1460    5.9729    0.0000 O   0  0
    5.0000    5.6995    0.0000 C   0  0
    5.5796    5.0000    0.0000 C   0  0
    6.4588    5.0000    0.0000 C   0  0
    7.2203    5.4396    0.0000 C   0  0
    7.9816    5.0000    0.0000 C   0  0
    8.7430    5.4396    0.0000 C   0  0
    9.5045    5.0000    0.0000 C   0  0
   10.2659    5.4396    0.0000 C   0  0
   11.0274    5.0000    0.0000 C   0  0
   11.7887    5.4396    0.0000 C   0  0
    8.7567    5.8792    0.0000 O   0  0
   12.5534    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  2  0
  1 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 17 22  1  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060087

> <Synonyms>
LMFA03060087

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060087

> <Canonical_Smiles>
CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22228

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    7.4181    7.1949    0.0000 C   0  0
    6.5973    7.2000    0.0000 C   0  0
    5.7986    7.6610    0.0000 C   0  0
    5.0000    7.2000    0.0000 C   0  0
    5.0000    6.3351    0.0000 C   0  0
    5.7866    5.8810    0.0000 C   0  0
    6.5209    6.2539    0.0000 C   0  0
    8.2077    7.5863    0.0000 C   0  0
    8.9022    7.1668    0.0000 C   0  0
    9.6048    7.5724    0.0000 C   0  0
   10.3073    7.1668    0.0000 C   0  0
   11.0100    7.5724    0.0000 O   0  0
    7.2008    5.8112    0.0000 C   0  0
    7.9033    6.2168    0.0000 C   0  0
    8.6059    5.8112    0.0000 C   0  0
    9.4780    5.8183    0.0000 C   0  0
   10.1839    6.2181    0.0000 C   0  0
   10.8831    5.8068    0.0000 C   0  0
   11.5891    6.2067    0.0000 C   0  0
   12.2916    5.8011    0.0000 C   0  0
   12.9942    6.2067    0.0000 C   0  0
    7.1943    5.0000    0.0000 O   0  0
   10.3073    6.5786    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060088

> <Synonyms>
LMFA03060088

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060088

> <Canonical_Smiles>
CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22229

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   11.5982    6.2789    0.0000 C   0  0
   10.8752    5.8615    0.0000 C   0  0
   10.1523    6.2789    0.0000 C   0  0
    9.4292    5.8615    0.0000 C   0  0
    8.7061    6.2789    0.0000 C   0  0
    7.8713    6.2789    0.0000 C   0  0
    7.1483    5.8615    0.0000 C   0  0
    6.4253    6.2789    0.0000 C   0  0
    5.5904    6.2789    0.0000 C   0  0
    5.0000    5.6884    0.0000 C   0  0
    5.5904    5.0000    0.0000 C   0  0
    6.4253    5.0000    0.0000 C   0  0
    7.1483    5.4173    0.0000 C   0  0
    7.8713    5.0000    0.0000 C   0  0
    8.7061    5.0000    0.0000 C   0  0
   11.5982    6.9913    0.0000 O   0  0
   12.3240    5.8597    0.0000 O   0  0
    9.4194    5.4118    0.0000 C   0  0
   10.1327    5.0000    0.0000 C   0  0
   10.8461    5.4118    0.0000 C   0  0
   11.5594    5.0000    0.0000 C   0  0
   12.2726    5.4118    0.0000 C   0  0
    5.1837    6.8746    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 10 11  1  0
  1 16  2  0
  1 17  1  0
 18 15  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  9 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060089

> <Synonyms>
LMFA03060089

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060089

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(=O)O

> <MMDid>
22230

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.0867    6.0297    0.0000 C   0  0
   19.8224    5.6048    0.0000 O   0  0
   19.0867    6.7099    0.0000 O   0  0
   18.3456    5.6048    0.0000 C   0  0
   17.6042    6.0297    0.0000 C   0  0
   16.8628    5.6048    0.0000 C   0  0
   16.1213    6.0297    0.0000 C   0  0
   15.3799    5.6048    0.0000 C   0  0
   14.6385    6.0297    0.0000 C   0  0
   13.8971    5.6048    0.0000 C   0  0
   13.1556    6.0297    0.0000 C   0  0
   12.4142    5.6048    0.0000 C   0  0
   11.6728    6.0297    0.0000 C   0  0
   10.9314    5.6048    0.0000 C   0  0
   10.1900    6.0297    0.0000 C   0  0
    9.4485    5.6048    0.0000 C   0  0
    8.7071    6.0297    0.0000 C   0  0
    7.9657    5.6048    0.0000 C   0  0
    7.2243    6.0297    0.0000 C   0  0
    6.4828    5.6048    0.0000 C   0  0
    5.7414    6.0297    0.0000 C   0  0
    5.0000    5.6048    0.0000 C   0  0
    9.4485    5.0000    0.0000 O   0  0
    8.7071    6.6342    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03060090

> <Synonyms>
LMFA03060090

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03060090

> <Canonical_Smiles>
CCCCCC(O)C(O)\C=C\C=C\C=C\C\C=C\CCCC(=O)O

> <MMDid>
22231

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   11.5092    6.2617    0.0000 C   0  0
   10.7958    5.8499    0.0000 C   0  0
   10.0827    6.2617    0.0000 C   0  0
    9.3694    5.8499    0.0000 C   0  0
    8.6560    6.2617    0.0000 C   0  0  1  0  0  0
    7.8325    6.2617    0.0000 C   0  0
    7.1193    5.8499    0.0000 C   0  0
    6.4061    6.2617    0.0000 C   0  0
    5.5825    6.2617    0.0000 C   0  0
    5.0000    5.6792    0.0000 C   0  0
    5.5825    5.0000    0.0000 C   0  0
    6.4061    5.0000    0.0000 C   0  0
    7.1193    5.4118    0.0000 C   0  0
    7.8325    5.0000    0.0000 C   0  0
    8.6560    5.0000    0.0000 C   0  0
   11.5092    6.9645    0.0000 O   0  0
   12.2251    5.8482    0.0000 O   0  0
    9.3598    5.4062    0.0000 C   0  0
   10.0634    5.0000    0.0000 C   0  0
    9.2192    6.9954    0.0000 O   0  0
   10.0146    7.2086    0.0000 O   0  0
   10.8870    5.0000    0.0000 C   0  0
   11.6001    5.4118    0.0000 C   0  0
   12.3133    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 10 11  1  0
  1 16  2  0
  1 17  1  0
 18 15  1  0
 19 18  1  0
  5 20  1  1
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070001

> <Synonyms>
LMFA03070001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070001

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(=O)O)OO

> <MMDid>
22232

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.2541    5.4125    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0  1  0  0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    7.9685    5.0000    0.0000 C   0  0
    8.6830    5.4125    0.0000 C   0  0
    9.3975    6.6501    0.0000 C   0  0
   10.1119    6.2376    0.0000 C   0  0
   10.8263    6.6501    0.0000 C   0  0
   11.5408    6.2376    0.0000 C   0  0
   12.2552    6.6501    0.0000 C   0  0
   12.9697    6.2376    0.0000 O   0  0
   12.2552    7.4750    0.0000 O   0  0
    9.5080    5.4125    0.0000 C   0  0
   10.2225    5.0001    0.0000 C   0  0
   10.9369    5.4125    0.0000 C   0  0
    7.1435    7.4750    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 12 11  1  0
 10 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
  8 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070002

> <Synonyms>
LMFA03070002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070002

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(=O)O

> <MMDid>
22233

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.2541    5.4125    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0  2  0  0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5725    6.6501    0.0000 C   0  0
    7.9685    5.0000    0.0000 C   0  0
    8.6830    5.4125    0.0000 C   0  0
    9.3975    6.6501    0.0000 C   0  0
   10.1119    6.2376    0.0000 C   0  0
   10.8263    6.6501    0.0000 C   0  0
   11.5408    6.2376    0.0000 C   0  0
   12.2552    6.6501    0.0000 C   0  0
   12.9697    6.2376    0.0000 O   0  0
   12.2552    7.4750    0.0000 O   0  0
    9.5080    5.4125    0.0000 C   0  0
   10.2225    5.0001    0.0000 C   0  0
   10.9369    5.4125    0.0000 C   0  0
    7.1435    7.4750    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 12 11  1  0
 10 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
  8 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070003

> <Synonyms>
LMFA03070003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070003

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(=O)O

> <MMDid>
22234

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0  2  0  0  0
    6.3244    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3244    5.0000    0.0000 C   0  0
    5.0000    5.7738    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5506    6.5481    0.0000 C   0  0
    8.5506    5.0000    0.0000 C   0  0
    9.2563    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0
   10.6676    6.1407    0.0000 C   0  0
   11.3733    6.5481    0.0000 C   0  0
   12.0790    6.1407    0.0000 O   0  0
    9.2563    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   11.3733    7.3629    0.0000 O   0  0
   10.7767    5.0000    0.0000 C   0  0
   11.4824    5.4074    0.0000 C   0  0
   12.1880    5.0000    0.0000 C   0  0
    5.1229    7.2653    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 15 19  2  0
 18 20  2  0
 21 20  1  0
 22 21  1  0
  1 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070004

> <Synonyms>
LMFA03070004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070004

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC(=O)O

> <MMDid>
22235

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    7.2653    0.0000 C   0  0
    6.3244    7.2653    0.0000 C   0  0
    5.5095    5.7173    0.0000 C   0  0  1  0  0  0
    6.3244    5.7173    0.0000 C   0  0
    5.0000    6.4911    0.0000 C   0  0
    7.0300    6.8579    0.0000 C   0  0
    7.7357    7.2653    0.0000 C   0  0
    7.0300    6.1247    0.0000 C   0  0
    7.7357    5.7173    0.0000 C   0  0
    8.5506    7.2653    0.0000 C   0  0
    8.5506    5.7173    0.0000 C   0  0
    9.2563    6.8579    0.0000 C   0  0
    9.9619    7.2653    0.0000 C   0  0
   10.6676    6.8579    0.0000 C   0  0
   11.3733    7.2653    0.0000 C   0  0
   12.0790    6.8579    0.0000 O   0  0
    9.2563    6.1247    0.0000 C   0  0
    9.9619    5.7173    0.0000 C   0  0
   11.3733    8.0801    0.0000 O   0  0
   10.7767    5.7173    0.0000 C   0  0
   11.4824    6.1247    0.0000 C   0  0
   12.1880    5.7173    0.0000 C   0  0
    5.1230    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  2  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 15 19  2  0
 18 20  2  0
 21 20  1  0
 22 21  1  0
  3 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070005

> <Synonyms>
LMFA03070005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070005

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22236

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    7.2653    0.0000 C   0  0
    6.3244    7.2653    0.0000 C   0  0
    5.5095    5.7173    0.0000 C   0  0  2  0  0  0
    6.3244    5.7173    0.0000 C   0  0
    5.0000    6.4911    0.0000 C   0  0
    7.0300    6.8579    0.0000 C   0  0
    7.7357    7.2653    0.0000 C   0  0
    7.0300    6.1247    0.0000 C   0  0
    7.7357    5.7173    0.0000 C   0  0
    8.5506    7.2653    0.0000 C   0  0
    8.5506    5.7173    0.0000 C   0  0
    9.2563    6.8579    0.0000 C   0  0
    9.9619    7.2653    0.0000 C   0  0
   10.6676    6.8579    0.0000 C   0  0
   11.3733    7.2653    0.0000 C   0  0
   12.0790    6.8579    0.0000 O   0  0
    9.2563    6.1247    0.0000 C   0  0
    9.9619    5.7173    0.0000 C   0  0
   11.3733    8.0801    0.0000 O   0  0
   10.7767    5.7173    0.0000 C   0  0
   11.4824    6.1247    0.0000 C   0  0
   12.1880    5.7173    0.0000 C   0  0
    5.1230    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  2  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 15 19  2  0
 18 20  2  0
 21 20  1  0
 22 21  1  0
  3 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070006

> <Synonyms>
LMFA03070006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070006

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22237

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.0000    7.1065    0.0000 C   0  0
    5.0000    6.2639    0.0000 C   0  0
    5.7297    5.8426    0.0000 C   0  0
    6.4594    6.2639    0.0000 C   0  0
    6.4594    7.1065    0.0000 C   0  0
    5.7297    7.5277    0.0000 C   0  0
    7.1891    5.8426    0.0000 C   0  0  1  0  0  0
    7.9188    6.2639    0.0000 C   0  0
    8.6485    5.8426    0.0000 C   0  0
    9.4911    5.8426    0.0000 C   0  0
   10.2208    6.2639    0.0000 C   0  0
   10.9504    5.8426    0.0000 C   0  0
    7.3020    7.1065    0.0000 C   0  0
    8.0317    7.5277    0.0000 C   0  0
    8.7613    7.1065    0.0000 C   0  0
    9.4911    7.5277    0.0000 C   0  0
   10.2208    7.1065    0.0000 C   0  0
   10.9504    7.5277    0.0000 O   0  0
   10.2208    6.6506    0.0000 O   0  0
   11.7930    5.8426    0.0000 C   0  0
   12.5227    6.2639    0.0000 C   0  0
   13.2524    5.8426    0.0000 C   0  0
    7.1891    5.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  1  1  0
  7  4  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
  5 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 21 20  1  0
 22 21  1  0
  7 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070007

> <Synonyms>
LMFA03070007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070007

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22238

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.0000    7.1065    0.0000 C   0  0
    5.0000    6.2639    0.0000 C   0  0
    5.7297    5.8426    0.0000 C   0  0
    6.4594    6.2639    0.0000 C   0  0
    6.4594    7.1065    0.0000 C   0  0
    5.7297    7.5277    0.0000 C   0  0
    7.1891    5.8426    0.0000 C   0  0  2  0  0  0
    7.9188    6.2639    0.0000 C   0  0
    8.6485    5.8426    0.0000 C   0  0
    9.4911    5.8426    0.0000 C   0  0
   10.2208    6.2639    0.0000 C   0  0
   10.9504    5.8426    0.0000 C   0  0
    7.3020    7.1065    0.0000 C   0  0
    8.0317    7.5277    0.0000 C   0  0
    8.7613    7.1065    0.0000 C   0  0
    9.4911    7.5277    0.0000 C   0  0
   10.2208    7.1065    0.0000 C   0  0
   10.9504    7.5277    0.0000 O   0  0
   10.2208    6.6506    0.0000 O   0  0
   11.7930    5.8426    0.0000 C   0  0
   12.5227    6.2639    0.0000 C   0  0
   13.2524    5.8426    0.0000 C   0  0
    7.1891    5.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  1  1  0
  7  4  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
  5 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 21 20  1  0
 22 21  1  0
  7 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070008

> <Synonyms>
LMFA03070008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070008

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22239

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5171    6.5710    0.0000 C   0  0
    6.3440    6.5710    0.0000 C   0  0
    5.5171    5.0000    0.0000 C   0  0
    6.3440    5.0000    0.0000 C   0  0
    5.0000    5.7852    0.0000 C   0  0
    7.0601    6.1576    0.0000 C   0  0
    7.7763    6.5710    0.0000 C   0  0
    7.0601    5.4135    0.0000 C   0  0
    7.7763    5.0000    0.0000 C   0  0
    8.6032    6.5710    0.0000 C   0  0
    9.3193    6.1576    0.0000 C   0  0
   10.0354    6.5710    0.0000 C   0  0
   10.7516    6.1576    0.0000 C   0  0
   11.4677    6.5710    0.0000 C   0  0
   12.1838    6.1576    0.0000 O   0  0
   11.4677    7.3979    0.0000 O   0  0
    8.4924    5.4135    0.0000 C   0  0  2  0  0  0
    9.2085    5.0000    0.0000 C   0  0
    9.9246    5.4135    0.0000 C   0  0
   10.7515    5.4135    0.0000 C   0  0
   11.4675    5.0001    0.0000 C   0  0
   12.1836    5.4135    0.0000 C   0  0
    8.4924    5.9716    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  2  0
  7 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
 17  9  1  0
 18 17  1  0
 19 18  1  0
 19 20  2  0
 21 20  1  0
 22 21  1  0
 17 23  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070009

> <Synonyms>
LMFA03070009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070009

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22240

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5266    6.6002    0.0000 C   0  0
    6.3689    6.6002    0.0000 C   0  0
    5.5266    5.0000    0.0000 C   0  0
    6.3689    5.0000    0.0000 C   0  0
    5.0000    5.7998    0.0000 C   0  0
    7.0983    6.1790    0.0000 C   0  0
    7.8277    6.6002    0.0000 C   0  0
    7.0983    5.4211    0.0000 C   0  0
    7.8277    5.0000    0.0000 C   0  0
    8.6700    5.0000    0.0000 C   0  0
    9.3994    5.4211    0.0000 C   0  0
   10.1288    5.0000    0.0000 C   0  0
    8.5571    6.1790    0.0000 C   0  0  2  0  0  0
    9.2865    6.6002    0.0000 C   0  0
   10.0160    6.1790    0.0000 C   0  0
   10.7454    6.6002    0.0000 C   0  0
   11.4748    6.1790    0.0000 C   0  0
   12.2042    6.6002    0.0000 O   0  0
   11.4748    5.6527    0.0000 O   0  0
   10.9710    5.0000    0.0000 C   0  0
   11.7005    5.4211    0.0000 C   0  0
   12.4299    5.0000    0.0000 C   0  0
    8.5571    5.6316    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  2  0
  8  4  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
 13  7  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 21 20  1  0
 22 21  1  0
 13 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070010

> <Synonyms>
LMFA03070010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070010

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
22241

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.0000    7.5254    0.0000 C   0  0
    5.0000    6.6836    0.0000 C   0  0
    5.7290    6.2626    0.0000 C   0  0
    6.4581    6.6836    0.0000 C   0  0
    6.4581    7.5254    0.0000 C   0  0
    5.7290    7.9463    0.0000 C   0  0
    7.1871    6.2626    0.0000 C   0  0  2  0  0  0
    7.9161    6.6836    0.0000 C   0  0
    8.6451    6.2626    0.0000 C   0  0
    9.4869    6.2626    0.0000 C   0  0
   10.2159    6.6836    0.0000 C   0  0
   10.9450    6.2626    0.0000 C   0  0
    7.2999    7.5254    0.0000 C   0  0
    8.0289    7.9463    0.0000 C   0  0
    8.7579    7.5254    0.0000 C   0  0
    9.4869    7.9463    0.0000 C   0  0
   10.2159    7.5254    0.0000 C   0  0
   10.9450    7.9463    0.0000 O   0  0
   10.2159    7.0699    0.0000 O   0  0
   11.7868    6.2626    0.0000 C   0  0
   12.5158    6.6836    0.0000 C   0  0
   13.2448    6.2626    0.0000 C   0  0
    7.1871    5.4208    0.0000 O   0  0
    7.9160    5.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  1  1  0
  7  4  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
  5 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 21 20  1  0
 22 21  1  0
  7 23  1  6
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070012

> <Synonyms>
LMFA03070012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070012

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22242

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    7.5474    0.0000 C   0  0
    6.3251    7.5474    0.0000 C   0  0
    5.5098    5.9984    0.0000 C   0  0
    6.3251    5.9984    0.0000 C   0  0
    5.0000    6.7726    0.0000 C   0  0
    7.0312    7.1397    0.0000 C   0  0
    7.7373    7.5474    0.0000 C   0  0
    7.0312    6.4061    0.0000 C   0  0
    7.7373    5.9984    0.0000 C   0  0
    8.5526    7.5474    0.0000 C   0  0
    9.2586    7.1397    0.0000 C   0  0
    9.9647    7.5474    0.0000 C   0  0
   10.6708    7.1397    0.0000 C   0  0
   11.3769    7.5474    0.0000 C   0  0
   12.0829    7.1397    0.0000 O   0  0
   11.3769    8.3626    0.0000 O   0  0
    8.5525    5.9984    0.0000 C   0  0
    9.2585    6.4060    0.0000 C   0  0
    9.9645    5.9984    0.0000 C   0  0
    8.7634    5.2110    0.0000 O   0  0
    9.5509    5.0000    0.0000 O   0  0
   10.7798    5.9984    0.0000 C   0  0
   11.4858    6.4060    0.0000 C   0  0
   12.1918    5.9984    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  2  0
  7 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 14 16  2  0
  9 17  1  0
 18 17  1  0
 19 18  1  0
 17 20  1  0
 20 21  1  0
 19 22  2  0
 23 22  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070013

> <Synonyms>
LMFA03070013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070013

> <Canonical_Smiles>
CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22243

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5101    6.5497    0.0000 C   0  0
    6.3258    6.5497    0.0000 C   0  0
    5.5101    5.0000    0.0000 C   0  0
    6.3258    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0322    6.1419    0.0000 C   0  0
    7.7386    6.5497    0.0000 C   0  0
    7.0322    5.4079    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5543    5.0000    0.0000 C   0  0
    9.2607    5.4079    0.0000 C   0  0
    9.9671    5.0000    0.0000 C   0  0
   10.7828    5.0000    0.0000 C   0  0
   11.4893    5.4079    0.0000 C   0  0
   12.1957    5.0000    0.0000 C   0  0
    8.4450    6.1419    0.0000 C   0  0
    9.2606    6.1419    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1419    0.0000 C   0  0
   11.3797    6.5497    0.0000 C   0  0
   12.0860    6.1419    0.0000 O   0  0
   11.3797    7.3653    0.0000 O   0  0
   12.7923    6.5497    0.0000 C   0  0
    7.7386    7.3653    0.0000 O   0  0
    8.4449    7.7731    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16  7  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
  7 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070014

> <Synonyms>
LMFA03070014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070014

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CC(OO)\C=C/CCC(=O)OC

> <MMDid>
22244

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.2376    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2376    0.0000 C   0  0
    5.7145    6.6501    0.0000 C   0  0
    7.2541    5.4125    0.0000 C   0  0
    7.1435    6.6501    0.0000 C   0  0
    7.8580    6.2376    0.0000 C   0  0
    8.5726    6.6501    0.0000 C   0  0
    7.9686    5.0000    0.0000 C   0  0
    8.6831    5.4125    0.0000 C   0  0
    9.3975    6.6501    0.0000 C   0  0
   10.1120    6.2376    0.0000 C   0  0
   10.8264    6.6501    0.0000 C   0  0
   11.5409    6.2376    0.0000 C   0  0
   12.2553    6.6501    0.0000 C   0  0
   12.9698    6.2376    0.0000 O   0  0
   12.2553    7.4751    0.0000 O   0  0
    9.5080    5.4125    0.0000 C   0  0
   10.2225    5.0001    0.0000 C   0  0
   10.9370    5.4125    0.0000 C   0  0
    7.1435    7.4750    0.0000 O   0  0
    7.8579    7.8875    0.0000 O   0  0
   13.6842    6.6501    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 12 11  1  0
 10 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 18 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070015

> <Synonyms>
LMFA03070015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070015

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO

> <MMDid>
22245

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1419    0.0000 C   0  0
    7.7386    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5543    6.5497    0.0000 C   0  0
    8.5543    5.0000    0.0000 C   0  0
    9.2607    6.1419    0.0000 C   0  0
    9.9671    6.5497    0.0000 C   0  0
   10.6735    6.1419    0.0000 C   0  0
   11.3799    6.5497    0.0000 C   0  0
   12.0863    6.1419    0.0000 O   0  0
    9.2607    5.4078    0.0000 C   0  0
    9.9671    5.0000    0.0000 C   0  0
   11.3799    7.3654    0.0000 O   0  0
   10.7827    5.0000    0.0000 C   0  0
   11.4891    5.4078    0.0000 C   0  0
   12.1955    5.0000    0.0000 C   0  0
    5.1231    7.2676    0.0000 O   0  0
    5.5513    7.9617    0.0000 O   0  0
   12.7927    6.5497    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 15 19  2  0
 18 20  2  0
 21 20  1  0
 22 21  1  0
  1 23  1  0
 23 24  1  0
 16 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070016

> <Synonyms>
LMFA03070016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070016

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC(=O)OC

> <MMDid>
22246

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1419    0.0000 C   0  0
    7.7386    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5543    6.5497    0.0000 C   0  0
    8.5543    5.0000    0.0000 C   0  0
    9.2607    6.1419    0.0000 C   0  0
    9.9671    6.5497    0.0000 C   0  0
   10.6735    6.1419    0.0000 C   0  0
   11.3799    6.5497    0.0000 C   0  0
   12.0863    6.1419    0.0000 O   0  0
    9.2607    5.4078    0.0000 C   0  0
    9.9671    5.0000    0.0000 C   0  0
   11.3799    7.3654    0.0000 O   0  0
   10.7827    5.0000    0.0000 C   0  0
   11.4891    5.4078    0.0000 C   0  0
   12.1955    5.0000    0.0000 C   0  0
    5.1231    7.2676    0.0000 O   0  0
    5.5513    7.9617    0.0000 O   0  0
   12.7927    6.5497    0.0000 C   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  2  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 15 19  2  0
 18 20  2  0
 21 20  1  0
 22 21  1  0
  1 23  1  0
 23 24  1  0
 16 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070017

> <Synonyms>
LMFA03070017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070017

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/CC\C(=C/C\C=C/CCCC(=O)OC)\OO

> <MMDid>
22247

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.0873    6.0297    0.0000 C   0  0
   19.8230    5.6048    0.0000 O   0  0
   19.0873    6.7100    0.0000 O   0  0
   18.3462    5.6048    0.0000 C   0  0
   17.6047    6.0296    0.0000 C   0  0
   16.8633    5.6048    0.0000 C   0  0
   16.1218    6.0296    0.0000 C   0  0
   15.3804    5.6048    0.0000 C   0  0
   14.6389    6.0296    0.0000 C   0  0
   13.8975    5.6048    0.0000 C   0  0
   13.1560    6.0296    0.0000 C   0  0
   12.4145    5.6048    0.0000 C   0  0
   11.6731    6.0296    0.0000 C   0  0
   10.9316    5.6048    0.0000 C   0  0
   10.1902    6.0296    0.0000 C   0  0
    9.4487    5.6048    0.0000 C   0  0
    8.7073    6.0296    0.0000 C   0  0
    7.9658    5.6048    0.0000 C   0  0
    7.2244    6.0296    0.0000 C   0  0
    6.4829    5.6048    0.0000 C   0  0
    5.7415    6.0296    0.0000 C   0  0
    5.0000    5.6048    0.0000 C   0  0
   16.1218    6.6343    0.0000 O   0  0
   10.9316    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 14 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070018

> <Synonyms>
LMFA03070018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070018

> <Canonical_Smiles>
CC\C=C\C\C=C\CC(O)\C=C\C=C\C=C\C(O)CCCC(=O)O

> <MMDid>
22248

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   19.4125    6.0535    0.0000 C   0  0
   20.1652    5.6188    0.0000 O   0  0
   19.4125    6.7494    0.0000 O   0  0
   18.6542    5.6188    0.0000 C   0  0
   17.8956    6.0533    0.0000 C   0  0
   17.1371    5.6188    0.0000 C   0  0
   16.3785    6.0533    0.0000 C   0  0  1  0  0  0
   15.6200    5.6188    0.0000 C   0  0
   14.8614    5.6188    0.0000 C   0  0
   14.1028    6.0533    0.0000 C   0  0
   13.3443    5.6188    0.0000 C   0  0
   12.5857    6.0533    0.0000 C   0  0
   11.8272    5.6188    0.0000 C   0  0
   11.0686    6.0533    0.0000 C   0  0  1  0  0  0
   10.3100    5.6188    0.0000 C   0  0
    9.5514    6.0533    0.0000 C   0  0
    8.7928    6.0533    0.0000 C   0  0
    8.0342    5.6188    0.0000 C   0  0
    7.2757    6.0533    0.0000 C   0  0
    6.5171    5.6188    0.0000 C   0  0  1  0  0  0
    5.7586    6.0533    0.0000 C   0  0
    5.0000    5.6188    0.0000 C   0  0
   16.3785    6.6720    0.0000 O   0  0
   11.0686    6.6720    0.0000 O   0  0
    6.5171    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  1
 14 24  1  1
 20 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070019

> <Synonyms>
LMFA03070019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070019

> <Canonical_Smiles>
CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
22249

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   19.3437    5.4326    0.0000 C   0  0
   20.0927    5.0000    0.0000 O   0  0
   19.3437    6.1253    0.0000 O   0  0
   18.5890    5.0000    0.0000 C   0  0
   17.8340    5.4325    0.0000 C   0  0
   17.0791    5.0000    0.0000 C   0  0
   16.3242    5.4325    0.0000 C   0  0  1  0  0  0
   15.5693    5.0000    0.0000 C   0  0
   14.8143    5.4325    0.0000 C   0  0
   14.0593    5.0000    0.0000 C   0  0
   13.3044    5.0000    0.0000 C   0  0
   12.5494    5.4325    0.0000 C   0  0
   11.7945    5.0000    0.0000 C   0  0
   11.0396    5.0000    0.0000 C   0  0
   10.2846    5.4325    0.0000 C   0  0
    9.5297    5.0000    0.0000 C   0  0
    8.7747    5.0000    0.0000 C   0  0
    8.0198    5.4325    0.0000 C   0  0
    7.2648    5.0000    0.0000 C   0  0
    6.5099    5.4325    0.0000 C   0  0  1  0  0  0
    5.7550    5.0000    0.0000 C   0  0
    5.0000    5.4325    0.0000 C   0  0
   16.3242    6.0482    0.0000 O   0  0
    6.5099    6.0482    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  1
 20 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070020

> <Synonyms>
LMFA03070020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070020

> <Canonical_Smiles>
CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
22250

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2699    6.0430    0.0000 C   0  0
   20.0151    5.6127    0.0000 O   0  0
   19.2699    6.7321    0.0000 O   0  0
   18.5191    5.6127    0.0000 C   0  0
   17.7681    6.0429    0.0000 C   0  0
   17.0170    5.6127    0.0000 C   0  0
   16.2659    6.0429    0.0000 C   0  0
   15.5149    6.0429    0.0000 C   0  0
   14.7638    5.6127    0.0000 C   0  0
   14.0127    6.0429    0.0000 C   0  0
   13.2617    6.0429    0.0000 C   0  0
   12.5106    5.6127    0.0000 C   0  0
   11.7596    6.0429    0.0000 C   0  0
   11.0085    6.0429    0.0000 C   0  0
   10.2574    5.6127    0.0000 C   0  0
    9.5064    6.0429    0.0000 C   0  0
    8.7553    6.0429    0.0000 C   0  0
    8.0042    5.6127    0.0000 C   0  0
    7.2532    6.0429    0.0000 C   0  0
    6.5021    5.6127    0.0000 C   0  0  1  0  0  0
    5.7511    6.0429    0.0000 C   0  0
    5.0000    5.6127    0.0000 C   0  0
    6.5021    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070025

> <Synonyms>
LMFA03070025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070025

> <Canonical_Smiles>
CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22251

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
   19.4682    5.4364    0.0000 C   0  0
   20.2238    5.0000    0.0000 O   0  0
   19.4682    6.1351    0.0000 O   0  0
   18.7070    5.0000    0.0000 C   0  0
   17.9455    5.4363    0.0000 C   0  0
   17.1840    5.0000    0.0000 C   0  0
   16.4225    5.4363    0.0000 C   0  0
   15.6610    5.4363    0.0000 C   0  0
   14.8995    5.0000    0.0000 C   0  0
   14.1380    5.4363    0.0000 C   0  0
   13.3765    5.0000    0.0000 C   0  0
   12.6150    5.4363    0.0000 C   0  0
   11.8535    5.0000    0.0000 C   0  0
   11.0920    5.0000    0.0000 C   0  0
   10.3305    5.4363    0.0000 C   0  0
    9.5690    5.0000    0.0000 C   0  0
    8.8075    5.0000    0.0000 C   0  0
    8.0460    5.4363    0.0000 C   0  0
    7.2845    5.0000    0.0000 C   0  0
    6.5230    5.4363    0.0000 C   0  0  1  0  0  0
    5.7615    5.0000    0.0000 C   0  0
    5.0000    5.4363    0.0000 C   0  0
   16.0417    5.9515    0.0000 O   0  0
    6.5230    6.0573    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
  8 23  1  0
 20 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070026

> <Synonyms>
LMFA03070026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070026

> <Canonical_Smiles>
CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/C1OC1CCCC(=O)O

> <MMDid>
22252

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2698    5.4304    0.0000 C   0  0
   20.0150    5.0000    0.0000 O   0  0
   19.2698    6.1195    0.0000 O   0  0
   18.5190    5.0000    0.0000 C   0  0
   17.7680    5.4303    0.0000 C   0  0
   17.0169    5.0000    0.0000 C   0  0
   16.2659    5.4303    0.0000 C   0  0
   15.5148    5.4303    0.0000 C   0  0
   14.7637    5.0000    0.0000 C   0  0
   14.0127    5.4303    0.0000 C   0  0
   13.2616    5.0000    0.0000 C   0  0
   12.5106    5.4303    0.0000 C   0  0
   11.7595    5.0000    0.0000 C   0  0
   11.0085    5.0000    0.0000 C   0  0
   10.2574    5.4303    0.0000 C   0  0
    9.5063    5.0000    0.0000 C   0  0
    8.7553    5.0000    0.0000 C   0  0
    8.0042    5.4303    0.0000 C   0  0
    7.2532    5.0000    0.0000 C   0  0
    6.5021    5.0000    0.0000 C   0  0
    5.7511    5.4303    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   14.0127    6.0428    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070028

> <Synonyms>
LMFA03070028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070028

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(=O)O

> <MMDid>
22253

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2697    6.0430    0.0000 C   0  0
   20.0149    5.6126    0.0000 O   0  0
   19.2697    6.7321    0.0000 O   0  0
   18.5190    5.6126    0.0000 C   0  0
   17.7679    6.0429    0.0000 C   0  0
   17.0168    5.6126    0.0000 C   0  0
   16.2658    6.0429    0.0000 C   0  0
   15.5147    6.0429    0.0000 C   0  0
   14.7637    5.6126    0.0000 C   0  0
   14.0126    6.0429    0.0000 C   0  0
   13.2616    5.6126    0.0000 C   0  0
   12.5105    6.0429    0.0000 C   0  0
   11.7595    5.6126    0.0000 C   0  0
   11.0084    5.6126    0.0000 C   0  0
   10.2574    6.0429    0.0000 C   0  0
    9.5063    5.6126    0.0000 C   0  0
    8.7553    5.6126    0.0000 C   0  0
    8.0042    6.0429    0.0000 C   0  0
    7.2532    5.6126    0.0000 C   0  0
    6.5021    5.6126    0.0000 C   0  0
    5.7511    6.0429    0.0000 C   0  0
    5.0000    5.6126    0.0000 C   0  0
   13.2616    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 11 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070029

> <Synonyms>
LMFA03070029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070029

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(=O)O

> <MMDid>
22254

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   20.0332    5.0000    0.0000 O   0  0
   19.2870    5.4309    0.0000 C   0  0
   18.5354    5.0000    0.0000 C   0  0
   17.7834    5.4308    0.0000 C   0  0
   17.0315    5.0000    0.0000 C   0  0
   16.2795    5.4308    0.0000 C   0  0
   15.5275    5.4308    0.0000 C   0  0
   14.7756    5.0000    0.0000 C   0  0
   14.0236    5.4308    0.0000 C   0  0
   13.2716    5.4308    0.0000 C   0  0
   12.5197    5.0000    0.0000 C   0  0
   11.7677    5.4308    0.0000 C   0  0
   11.0157    5.0000    0.0000 C   0  0
   10.2638    5.4308    0.0000 C   0  0
    9.5118    5.0000    0.0000 C   0  0
    8.7598    5.0000    0.0000 C   0  0
    8.0079    5.4308    0.0000 C   0  0
    7.2559    5.0000    0.0000 C   0  0
    6.5039    5.0000    0.0000 C   0  0
    5.7520    5.4308    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   19.2850    6.0517    0.0000 O   0  0
   11.7828    6.0911    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  2 22  2  0
 12 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070030

> <Synonyms>
LMFA03070030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070030

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22255

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2697    6.0430    0.0000 C   0  0
   20.0149    5.6126    0.0000 O   0  0
   19.2697    6.7321    0.0000 O   0  0
   18.5190    5.6126    0.0000 C   0  0
   17.7679    6.0429    0.0000 C   0  0
   17.0168    5.6126    0.0000 C   0  0
   16.2658    6.0429    0.0000 C   0  0
   15.5147    6.0429    0.0000 C   0  0
   14.7637    5.6126    0.0000 C   0  0
   14.0126    6.0429    0.0000 C   0  0
   13.2616    6.0429    0.0000 C   0  0
   12.5105    5.6126    0.0000 C   0  0
   11.7595    6.0429    0.0000 C   0  0
   11.0084    6.0429    0.0000 C   0  0
   10.2574    5.6126    0.0000 C   0  0
    9.5063    6.0429    0.0000 C   0  0
    8.7553    5.6126    0.0000 C   0  0
    8.0042    6.0429    0.0000 C   0  0
    7.2532    5.6126    0.0000 C   0  0
    6.5021    5.6126    0.0000 C   0  0
    5.7511    6.0429    0.0000 C   0  0
    5.0000    5.6126    0.0000 C   0  0
    8.7553    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070032

> <Synonyms>
LMFA03070032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070032

> <Canonical_Smiles>
CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22256

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.2697    6.0430    0.0000 C   0  0
   20.0149    5.6126    0.0000 O   0  0
   19.2697    6.7321    0.0000 O   0  0
   18.5190    5.6126    0.0000 C   0  0
   17.7679    6.0429    0.0000 C   0  0
   17.0168    5.6126    0.0000 C   0  0
   16.2658    6.0429    0.0000 C   0  0
   15.5147    6.0429    0.0000 C   0  0
   14.7637    5.6126    0.0000 C   0  0
   14.0126    6.0429    0.0000 C   0  0
   13.2616    6.0429    0.0000 C   0  0
   12.5105    5.6126    0.0000 C   0  0
   11.7595    6.0429    0.0000 C   0  0
   11.0084    6.0429    0.0000 C   0  0
   10.2574    5.6126    0.0000 C   0  0
    9.5063    6.0429    0.0000 C   0  0
    8.7553    6.0429    0.0000 C   0  0
    8.0042    5.6126    0.0000 C   0  0
    7.2532    6.0429    0.0000 C   0  0
    6.5021    5.6126    0.0000 C   0  0
    5.7511    6.0429    0.0000 C   0  0
    5.0000    5.6126    0.0000 C   0  0
    6.5021    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03070033

> <Synonyms>
LMFA03070033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03070033

> <Canonical_Smiles>
CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
22257

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
   11.0096    8.3666    0.0000 C   0  0
   10.2829    8.7861    0.0000 C   0  0
    9.5563    8.3666    0.0000 C   0  0
    8.8296    8.7861    0.0000 C   0  0
    8.1029    8.3666    0.0000 C   0  0
    7.2638    8.3666    0.0000 C   0  0
    6.5371    8.7861    0.0000 C   0  0
    5.8105    8.3666    0.0000 C   0  0  1  0  0  0
    6.2301    7.6400    0.0000 C   0  0
    5.6367    7.0466    0.0000 C   0  0
    6.0563    6.3200    0.0000 C   0  0  1  0  0  0
    5.6367    5.5933    0.0000 C   0  0  2  0  0  0
    6.2301    5.0000    0.0000 C   0  0
    6.9567    5.4196    0.0000 C   0  0
    7.7958    5.4196    0.0000 C   0  0
    8.5225    5.0000    0.0000 C   0  0
    9.2491    5.4196    0.0000 C   0  0
    9.9758    5.0000    0.0000 C   0  0
   10.7025    5.4196    0.0000 C   0  0
   11.4292    5.0000    0.0000 C   0  0
    5.0000    8.5838    0.0000 O   0  0
    5.2172    6.3200    0.0000 O   0  0
   11.0096    7.7221    0.0000 O   0  0
   11.6119    8.7144    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  8 21  1  1
 11 22  1  6
 12 22  1  6
  1 23  2  0
  1 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03090001

> <Synonyms>
LMFA03090001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03090001

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@@H](O)C\C=C/CCCC(=O)O

> <MMDid>
22258

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.6470    6.8748    0.0000 C   0  0
   12.4179    7.3200    0.0000 O   0  0
   11.6470    6.2924    0.0000 O   0  0
   10.8703    7.3198    0.0000 C   0  0
   10.0934    6.8747    0.0000 C   0  0
    9.3165    7.3198    0.0000 C   0  0
    8.5394    6.8747    0.0000 C   0  0
    7.7625    6.8747    0.0000 C   0  0
    6.9855    7.3198    0.0000 C   0  0
    6.2087    6.8747    0.0000 C   0  0  2  0  0  0
    5.4316    7.2119    0.0000 C   0  0
    5.0000    6.5644    0.0000 C   0  0
    5.3453    5.8631    0.0000 C   0  0  2  0  0  0
    6.2087    6.0789    0.0000 C   0  0  2  0  0  0
    6.9855    5.6472    0.0000 C   0  0
    7.7625    6.0789    0.0000 C   0  0
    8.5394    5.6472    0.0000 C   0  0
    9.3165    6.0789    0.0000 C   0  0
   10.0934    5.6472    0.0000 C   0  0
   10.8703    6.0789    0.0000 C   0  0
   11.6473    5.6472    0.0000 C   0  0
   12.4243    6.0789    0.0000 C   0  0
    5.2698    7.7916    0.0000 O   0  0
    5.1295    5.3561    0.0000 O   0  0
    8.5394    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 14  1  0
 11 23  2  0
 13 24  1  6
 17 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03110009

> <Synonyms>
LMFA03110009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03110009

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
22259

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   11.3103    7.3749    0.0000 C   0  0
   12.0289    6.9601    0.0000 O   0  0
   11.3103    8.2047    0.0000 O   0  0
   10.5866    6.9601    0.0000 C   0  0
    9.8624    7.3749    0.0000 C   0  0
    9.1383    6.9601    0.0000 C   0  0
    8.4141    7.3749    0.0000 C   0  0  3  0  0  0
    7.6900    6.9601    0.0000 C   0  0
    6.9659    7.3749    0.0000 C   0  0
    6.2890    6.8874    0.0000 C   0  0  2  0  0  0
    5.4943    7.1436    0.0000 C   0  0  2  0  0  0
    5.0000    6.4725    0.0000 C   0  0
    5.4943    5.8014    0.0000 C   0  0  2  0  0  0
    6.2890    6.0577    0.0000 C   0  0  2  0  0  0
    6.9659    5.5700    0.0000 C   0  0
    7.6900    5.9849    0.0000 C   0  0
    8.4141    5.9849    0.0000 C   0  0
    9.1383    5.5700    0.0000 C   0  0
    9.8624    5.9849    0.0000 C   0  0
   10.5866    5.5700    0.0000 C   0  0
   11.3106    5.9849    0.0000 C   0  0
   12.0347    5.5700    0.0000 C   0  0
    8.4141    8.1094    0.0000 O   0  0
    5.2796    7.9432    0.0000 O   0  0
    5.2796    5.0000    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10  9  1  1
 10 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  4
 11 24  1  6
 13 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03110011

> <Synonyms>
LMFA03110011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03110011

> <Canonical_Smiles>
CCCCC\C=C/C[C@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\C(O)CCCC(=O)O

> <MMDid>
22260

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    6.2785    7.1923    0.0000 C   0  0  1  0  0  0
    6.2785    8.0231    0.0000 C   0  0
    5.4883    8.2798    0.0000 C   0  0
    5.0000    7.6077    0.0000 C   0  0
    5.4883    6.9355    0.0000 C   0  0
    6.9506    8.5114    0.0000 C   0  0
    7.6701    8.0960    0.0000 C   0  0
    6.9506    6.7040    0.0000 C   0  0
    7.6701    7.1194    0.0000 C   0  0
    5.2316    9.0700    0.0000 O   0  0
    8.5009    8.0960    0.0000 C   0  0
    9.2204    8.5114    0.0000 C   0  0  1  0  0  0
    9.9399    8.0960    0.0000 C   0  0
   10.6594    8.5114    0.0000 C   0  0
   11.3789    8.0960    0.0000 C   0  0
   12.0984    8.5114    0.0000 O   0  0
   11.3789    7.4729    0.0000 O   0  0
    8.5008    7.1194    0.0000 C   0  0
    9.2203    6.7040    0.0000 C   0  0
    9.9397    7.1194    0.0000 C   0  0
   10.6592    6.7040    0.0000 C   0  0
   11.3786    7.1194    0.0000 C   0  0
   12.0980    6.7040    0.0000 C   0  0
   12.8178    8.0960    0.0000 C   0  0
    6.0635    6.3898    0.0000 O   0  0
    6.6509    5.8024    0.0000 C   0  0
    6.4359    5.0000    0.0000 C   0  0
    7.4533    6.0174    0.0000 O   0  0
    9.2204    9.3421    0.0000 O   0  0
    9.9398    9.7575    0.0000 C   0  0
    9.9398   10.5883    0.0000 O   0  0
   10.6593    9.3421    0.0000 C   0  0
   12.8175    7.1194    0.0000 O   0  0
   13.5369    6.7040    0.0000 C   0  0
   14.2564    7.1194    0.0000 C   0  0
   13.5369    5.8732    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 24  1  0
  1 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 23  1  0
 34 33  1  0
 35 34  1  0
 34 36  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120005

> <Synonyms>
LMFA03120005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120005

> <Canonical_Smiles>
COC(=O)CC[C@@H](OC(=O)C)\C=C/C=C\1/C(=O)C=C[C@]1(C\C=C/CCCCCOC(=O)C)OC(=O)C

> <MMDid>
22261

> <Molecular_Formula>
C27H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.235935

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    6.2906    7.2132    0.0000 C   0  0  1  0  0  0
    6.2906    8.0519    0.0000 C   0  0
    5.4929    8.3111    0.0000 C   0  0
    5.0000    7.6325    0.0000 C   0  0
    5.4929    6.9540    0.0000 C   0  0
    6.9692    8.5449    0.0000 C   0  0
    7.6955    8.1255    0.0000 C   0  0
    6.9692    6.7202    0.0000 C   0  0
    7.6955    7.1396    0.0000 C   0  0
    5.2338    9.1087    0.0000 O   0  0
    8.5342    7.1396    0.0000 C   0  0
    9.2605    6.7203    0.0000 C   0  0
    9.9868    7.1396    0.0000 C   0  0
   10.7131    6.7203    0.0000 C   0  0
   11.4394    7.1396    0.0000 C   0  0
   12.1657    6.7203    0.0000 C   0  0
    6.0736    6.4031    0.0000 O   0  0
    6.6666    5.8101    0.0000 C   0  0
    7.4767    6.0272    0.0000 O   0  0
    8.4218    8.5449    0.0000 C   0  0
    9.1482    8.1255    0.0000 C   0  0  1  0  0  0
    9.8744    8.5449    0.0000 C   0  0
   10.6008    8.1255    0.0000 C   0  0
   11.3270    8.5449    0.0000 C   0  0
   12.0534    8.1255    0.0000 O   0  0
   11.3270    9.3835    0.0000 O   0  0
   12.7797    8.5449    0.0000 C   0  0
    9.1482    7.3917    0.0000 O   0  0
    9.8744    7.8110    0.0000 C   0  0
   10.6008    7.3917    0.0000 C   0  0
    9.8744    8.2621    0.0000 O   0  0
    6.4496    5.0000    0.0000 C   0  0
   12.8920    7.1396    0.0000 O   0  0
   13.6183    6.7203    0.0000 C   0  0
   14.3446    7.1396    0.0000 C   0  0
   13.6183    5.8815    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  1 17  1  1
 17 18  1  0
 18 19  2  0
 20  7  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 21 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
 33 16  1  0
 34 33  1  0
 35 34  1  0
 34 36  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120006

> <Synonyms>
LMFA03120006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120006

> <Canonical_Smiles>
COC(=O)CC[C@@H](OC(=O)C)\C=C\C=C/1\C(=O)C=C[C@]1(C\C=C/CCCCCOC(=O)C)OC(=O)C

> <MMDid>
22262

> <Molecular_Formula>
C27H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.235935

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    6.2696    7.1771    0.0000 C   0  0  1  0  0  0
    6.2696    8.0022    0.0000 C   0  0
    5.4850    8.2571    0.0000 C   0  0
    5.0000    7.5896    0.0000 C   0  0
    5.4850    6.9221    0.0000 C   0  0
    6.9371    8.4871    0.0000 C   0  0
    6.9371    6.6922    0.0000 C   0  0
    7.6516    7.1046    0.0000 C   0  0
    5.2300    9.0418    0.0000 O   0  0
    8.4766    7.1046    0.0000 C   0  0
    9.1911    6.6922    0.0000 C   0  0
    9.9055    7.1046    0.0000 C   0  0
   10.6200    6.6922    0.0000 C   0  0
   11.3344    7.1046    0.0000 C   0  0
   12.0489    6.6922    0.0000 C   0  0
    6.0561    6.3802    0.0000 O   0  0
    6.9371    9.3121    0.0000 C   0  0
    7.6515    9.7246    0.0000 C   0  0
    7.6515   10.5496    0.0000 C   0  0  1  0  0  0
    8.3660   10.9621    0.0000 C   0  0
    9.0805   10.5496    0.0000 C   0  0
    9.7949   10.9621    0.0000 C   0  0
    9.7949   11.7871    0.0000 O   0  0
   10.5094   10.5496    0.0000 O   0  0
   11.2239   10.9621    0.0000 C   0  0
    6.9371   10.9621    0.0000 O   0  0
    6.9371   11.7871    0.0000 C   0  0
    7.6515   12.1995    0.0000 O   0  0
    6.2226   12.1995    0.0000 C   0  0
    6.6395    5.7969    0.0000 C   0  0
    6.4259    5.0000    0.0000 C   0  0
    7.4363    6.0104    0.0000 O   0  0
   12.7634    7.1046    0.0000 O   0  0
   13.4778    6.6922    0.0000 C   0  0
   14.1923    7.1046    0.0000 C   0  0
   13.4778    5.8672    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
  6 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  2  0
 33 15  1  0
 34 33  1  0
 35 34  1  0
 34 36  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120007

> <Synonyms>
LMFA03120007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120007

> <Canonical_Smiles>
COC(=O)CC[C@@H](OC(=O)C)\C=C\C=C\1/C(=O)C=C[C@]1(C\C=C/CCCCCOC(=O)C)OC(=O)C

> <MMDid>
22263

> <Molecular_Formula>
C27H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.235935

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.1149    5.8330    0.0000 C   0  0  2  0  0  0
    7.1149    6.6660    0.0000 C   0  0
    6.3226    6.9234    0.0000 C   0  0
    5.8330    6.2495    0.0000 C   0  0
    6.3226    5.5756    0.0000 C   0  0
    7.7888    7.1556    0.0000 C   0  0
    8.5102    6.7391    0.0000 C   0  0
    7.7888    5.3433    0.0000 C   0  0
    8.5102    5.7598    0.0000 C   0  0
    6.0652    7.7157    0.0000 O   0  0
    9.3432    6.7391    0.0000 C   0  0
   10.0647    7.1556    0.0000 C   0  0
   10.7861    6.7391    0.0000 C   0  0
   11.5075    7.1556    0.0000 C   0  0
   12.2290    6.7391    0.0000 C   0  0
   12.9504    7.1556    0.0000 O   0  0
   12.2290    6.1144    0.0000 O   0  0
    9.3432    5.7598    0.0000 C   0  0
   10.0646    5.3433    0.0000 C   0  0
   10.7859    5.7598    0.0000 C   0  0
   11.5073    5.3433    0.0000 C   0  0
   12.2287    5.7598    0.0000 C   0  0
   12.9500    5.3433    0.0000 C   0  0
   13.6717    6.7391    0.0000 C   0  0
    5.0000    6.2495    0.0000 Cl  0  0
    7.1149    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 24  1  0
  4 25  1  0
  1 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120008

> <Synonyms>
LMFA03120008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120008

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C/C=C\CCCC(=O)OC

> <MMDid>
22264

> <Molecular_Formula>
C21H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.17543771

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.0946    5.8250    0.0000 C   0  0  2  0  0  0
    7.0946    6.6500    0.0000 C   0  0
    6.3099    6.9050    0.0000 C   0  0
    5.8250    6.2375    0.0000 C   0  0
    6.3099    5.5700    0.0000 C   0  0
    7.7621    7.1350    0.0000 C   0  0
    8.4765    6.7224    0.0000 C   0  0
    7.7621    5.3400    0.0000 C   0  0
    8.4765    5.7526    0.0000 C   0  0
    6.0550    7.6896    0.0000 O   0  0
    9.3015    5.7526    0.0000 C   0  0
   10.0159    5.3401    0.0000 C   0  0
   10.7304    5.7526    0.0000 C   0  0
   11.4449    5.3401    0.0000 C   0  0
   12.1593    5.7526    0.0000 C   0  0
   12.8738    5.3401    0.0000 C   0  0
    9.1910    7.1349    0.0000 C   0  0
    9.9055    6.7224    0.0000 C   0  0
   10.6199    7.1349    0.0000 C   0  0
   11.3343    6.7224    0.0000 C   0  0
   12.0488    7.1349    0.0000 C   0  0
   12.7632    6.7224    0.0000 O   0  0
   12.0488    7.9599    0.0000 O   0  0
   13.4776    7.1349    0.0000 C   0  0
    5.0000    6.2375    0.0000 Cl  0  0
    7.0946    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  7  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
  4 25  1  0
  1 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120009

> <Synonyms>
LMFA03120009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120009

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C/C=C/CCCC(=O)OC

> <MMDid>
22265

> <Molecular_Formula>
C21H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.17543771

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.0946    5.8250    0.0000 C   0  0  2  0  0  0
    7.0946    6.6500    0.0000 C   0  0
    6.3099    6.9050    0.0000 C   0  0
    5.8250    6.2375    0.0000 C   0  0
    6.3099    5.5700    0.0000 C   0  0
    7.7621    7.1350    0.0000 C   0  0
    7.7621    5.3400    0.0000 C   0  0
    8.4766    5.7526    0.0000 C   0  0
    6.0550    7.6896    0.0000 O   0  0
    9.3015    5.7526    0.0000 C   0  0
   10.0160    5.3401    0.0000 C   0  0
   10.7304    5.7526    0.0000 C   0  0
   11.4449    5.3401    0.0000 C   0  0
   12.1593    5.7526    0.0000 C   0  0
   12.8738    5.3401    0.0000 C   0  0
    7.7621    7.9599    0.0000 C   0  0
    8.4765    8.3724    0.0000 C   0  0
    8.4765    9.1974    0.0000 C   0  0
    9.1909    9.6099    0.0000 C   0  0
    9.9054    9.1974    0.0000 C   0  0
   10.6198    9.6099    0.0000 C   0  0
   10.6198   10.4349    0.0000 O   0  0
   11.3343    9.1974    0.0000 O   0  0
   12.0487    9.6099    0.0000 C   0  0
    7.0946    5.0000    0.0000 O   0  0
    5.0000    6.2375    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  1 25  1  6
  4 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120010

> <Synonyms>
LMFA03120010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120010

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C\C=C\CCCC(=O)OC

> <MMDid>
22266

> <Molecular_Formula>
C21H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.17543771

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.0946    5.8250    0.0000 C   0  0  2  0  0  0
    7.0946    6.6500    0.0000 C   0  0
    6.3099    6.9050    0.0000 C   0  0
    5.8250    6.2375    0.0000 C   0  0
    6.3099    5.5700    0.0000 C   0  0
    7.7621    7.1350    0.0000 C   0  0
    7.7621    5.3400    0.0000 C   0  0
    8.4766    5.7526    0.0000 C   0  0
    6.0550    7.6897    0.0000 O   0  0
    9.3015    5.7526    0.0000 C   0  0
   10.0160    5.3401    0.0000 C   0  0
   10.7304    5.7526    0.0000 C   0  0
   11.4449    5.3401    0.0000 C   0  0
   12.1593    5.7526    0.0000 C   0  0
   12.8738    5.3401    0.0000 C   0  0
    7.7621    7.9599    0.0000 C   0  0
    8.4765    8.3724    0.0000 C   0  0
    9.1909    7.9599    0.0000 C   0  0
    9.9054    8.3724    0.0000 C   0  0
   10.6198    7.9599    0.0000 C   0  0
   11.3343    8.3724    0.0000 C   0  0
   12.0488    7.9599    0.0000 O   0  0
   12.7632    8.3724    0.0000 C   0  0
   11.3343    9.1974    0.0000 O   0  0
    5.0000    6.2375    0.0000 Cl  0  0
    7.0946    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  6 16  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 21 24  2  0
  4 25  1  0
  1 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120011

> <Synonyms>
LMFA03120011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120011

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C\C=C/CCCC(=O)OC

> <MMDid>
22267

> <Molecular_Formula>
C21H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.17543771

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    7.0920    5.8352    0.0000 C   0  0  2  0  0  0
    7.0920    6.6704    0.0000 C   0  0
    6.2976    6.9285    0.0000 C   0  0
    5.8067    6.2528    0.0000 C   0  0  2  0  0  0
    6.2976    5.5771    0.0000 C   0  0  1  0  0  0
    7.7677    7.1613    0.0000 C   0  0
    8.4910    6.7437    0.0000 C   0  0
    7.7677    5.3442    0.0000 C   0  0
    8.4910    5.7618    0.0000 C   0  0
    6.0396    7.7228    0.0000 O   0  0
    9.3262    6.7437    0.0000 C   0  0
   10.0496    7.1613    0.0000 C   0  0
   10.7729    6.7437    0.0000 C   0  0
   11.4962    7.1613    0.0000 C   0  0
   12.2196    6.7437    0.0000 C   0  0
   12.9429    7.1613    0.0000 O   0  0
   12.2196    6.1173    0.0000 O   0  0
    9.3262    5.7618    0.0000 C   0  0
   10.0495    5.3442    0.0000 C   0  0
   10.7727    5.7618    0.0000 C   0  0
   11.4960    5.3442    0.0000 C   0  0
   12.2193    5.7618    0.0000 C   0  0
   12.9425    5.3442    0.0000 C   0  0
   13.6661    6.7437    0.0000 C   0  0
    5.4625    5.5771    0.0000 O   0  0
    5.0000    6.4689    0.0000 Cl  0  0
    7.0920    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 24  1  0
  5 25  1  6
  4 25  1  6
  4 26  1  1
  1 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120012

> <Synonyms>
LMFA03120012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120012

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)[C@@H]2O[C@]2(Cl)C(=O)/C/1=C/C=C\CCCC(=O)OC

> <MMDid>
22268

> <Molecular_Formula>
C21H29ClO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.17035271

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.1149    5.8330    0.0000 C   0  0  2  0  0  0
    7.1149    6.6660    0.0000 C   0  0
    6.3226    6.9234    0.0000 C   0  0
    5.8330    6.2495    0.0000 C   0  0
    6.3226    5.5756    0.0000 C   0  0
    7.7888    7.1556    0.0000 C   0  0
    8.5102    6.7391    0.0000 C   0  0
    7.7888    5.3433    0.0000 C   0  0
    8.5102    5.7598    0.0000 C   0  0
    6.0652    7.7157    0.0000 O   0  0
    9.3432    6.7391    0.0000 C   0  0
   10.0647    7.1556    0.0000 C   0  0
   10.7861    6.7391    0.0000 C   0  0
   11.5075    7.1556    0.0000 C   0  0
   12.2290    6.7391    0.0000 C   0  0
   12.9504    7.1556    0.0000 O   0  0
   12.2290    6.1144    0.0000 O   0  0
    9.3432    5.7598    0.0000 C   0  0
   10.0646    5.3433    0.0000 C   0  0
   10.7859    5.7598    0.0000 C   0  0
   11.5073    5.3433    0.0000 C   0  0
   12.2287    5.7598    0.0000 C   0  0
   12.9500    5.3433    0.0000 C   0  0
   13.6717    6.7391    0.0000 C   0  0
    7.1149    5.0000    0.0000 O   0  0
    5.0000    6.2495    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 24  1  0
  1 25  1  6
  4 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120013

> <Synonyms>
LMFA03120013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120013

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Br)C(=O)/C/1=C/C=C\CCCC(=O)OC

> <MMDid>
22269

> <Molecular_Formula>
C21H29BrO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.1249226

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.1149    5.8330    0.0000 C   0  0  2  0  0  0
    7.1149    6.6660    0.0000 C   0  0
    6.3226    6.9234    0.0000 C   0  0
    5.8330    6.2495    0.0000 C   0  0
    6.3226    5.5756    0.0000 C   0  0
    7.7888    7.1556    0.0000 C   0  0
    8.5102    6.7391    0.0000 C   0  0
    7.7888    5.3433    0.0000 C   0  0
    8.5102    5.7598    0.0000 C   0  0
    6.0652    7.7157    0.0000 O   0  0
    9.3432    6.7391    0.0000 C   0  0
   10.0647    7.1556    0.0000 C   0  0
   10.7861    6.7391    0.0000 C   0  0
   11.5075    7.1556    0.0000 C   0  0
   12.2290    6.7391    0.0000 C   0  0
   12.9504    7.1556    0.0000 O   0  0
   12.2290    6.1144    0.0000 O   0  0
    9.3432    5.7598    0.0000 C   0  0
   10.0646    5.3433    0.0000 C   0  0
   10.7859    5.7598    0.0000 C   0  0
   11.5073    5.3433    0.0000 C   0  0
   12.2287    5.7598    0.0000 C   0  0
   12.9500    5.3433    0.0000 C   0  0
   13.6717    6.7391    0.0000 C   0  0
    7.1149    5.0000    0.0000 O   0  0
    5.0000    6.2495    0.0000 I   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 16 24  1  0
  1 25  1  6
  4 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120014

> <Synonyms>
LMFA03120014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120014

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(I)C(=O)/C/1=C/C=C\CCCC(=O)OC

> <MMDid>
22270

> <Molecular_Formula>
C21H29IO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.111053

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    6.2703    7.1784    0.0000 C   0  0  1  0  0  0
    6.2703    8.0039    0.0000 C   0  0
    5.4853    8.2590    0.0000 C   0  0
    5.0000    7.5911    0.0000 C   0  0
    5.4853    6.9233    0.0000 C   0  0
    6.9383    8.4891    0.0000 C   0  0
    7.6532    8.0764    0.0000 C   0  0
    6.9383    6.6932    0.0000 C   0  0
    7.6532    7.1059    0.0000 C   0  0
    5.2301    9.0441    0.0000 O   0  0
    8.4787    8.0764    0.0000 C   0  0
    9.1936    8.4891    0.0000 C   0  0  2  0  0  0
    8.4786    7.1059    0.0000 C   0  0
    9.1935    6.6932    0.0000 C   0  0
    9.9084    7.1059    0.0000 C   0  0
   10.6233    6.6932    0.0000 C   0  0
   11.3381    7.1059    0.0000 C   0  0
   12.0530    6.6932    0.0000 C   0  0
    6.0567    6.3810    0.0000 O   0  0
    6.6198    5.7973    0.0000 C   0  0
    6.4268    5.0000    0.0000 C   0  0
    7.4377    6.0110    0.0000 O   0  0
    9.8526    7.9920    0.0000 O   0  0
   10.5290    8.4652    0.0000 C   0  0
   10.2881    9.2547    0.0000 C   0  0
    9.4628    9.2547    0.0000 C   0  0
   11.3094    8.1961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
  9 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  1 19  1  1
 19 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 12  1  0
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120015

> <Synonyms>
LMFA03120015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120015

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=C\[C@H]2CCC(=O)O2

> <MMDid>
22271

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    6.2691    7.1761    0.0000 C   0  0  1  0  0  0
    6.2691    8.0009    0.0000 C   0  0
    5.4848    8.2557    0.0000 C   0  0
    5.0000    7.5885    0.0000 C   0  0
    5.4848    6.9213    0.0000 C   0  0
    6.9363    8.4856    0.0000 C   0  0
    7.6505    8.0733    0.0000 C   0  0
    6.9363    6.6914    0.0000 C   0  0
    7.6505    7.1037    0.0000 C   0  0
    5.2299    9.0400    0.0000 O   0  0
    8.4751    7.1037    0.0000 C   0  0
    9.1892    6.6914    0.0000 C   0  0
    9.9034    7.1037    0.0000 C   0  0
   10.6175    6.6914    0.0000 C   0  0
   11.3317    7.1037    0.0000 C   0  0
   12.0459    6.6914    0.0000 C   0  0
    6.0556    6.3796    0.0000 O   0  0
    6.6182    5.7965    0.0000 C   0  0
    6.4253    5.0000    0.0000 C   0  0
    7.4353    6.0099    0.0000 O   0  0
    8.3646    8.4856    0.0000 C   0  0
    9.0788    8.0733    0.0000 C   0  0  2  0  0  0
    9.7423    7.5836    0.0000 O   0  0
   10.4130    8.0733    0.0000 C   0  0
   10.1640    8.8594    0.0000 C   0  0
    9.3394    8.8594    0.0000 C   0  0
   11.2096    7.8598    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  1 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21  7  2  0
 22 21  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120016

> <Synonyms>
LMFA03120016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120016

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=C/[C@H]2CCC(=O)O2

> <MMDid>
22272

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    6.2705    7.1785    0.0000 C   0  0  1  0  0  0
    6.2705    8.0042    0.0000 C   0  0
    5.4853    8.2593    0.0000 C   0  0
    5.0000    7.5914    0.0000 C   0  0
    5.4853    6.9234    0.0000 C   0  0
    6.9384    8.4894    0.0000 C   0  0
    6.9384    6.6933    0.0000 C   0  0
    7.6534    7.1061    0.0000 C   0  0
    5.2301    9.0445    0.0000 O   0  0
    8.4789    7.1061    0.0000 C   0  0
    9.1938    6.6933    0.0000 C   0  0
    9.9088    7.1061    0.0000 C   0  0
   10.6237    6.6933    0.0000 C   0  0
   11.3387    7.1061    0.0000 C   0  0
   12.0536    6.6933    0.0000 C   0  0
    6.0568    6.3811    0.0000 O   0  0
    6.6199    5.7974    0.0000 C   0  0
    6.4269    5.0000    0.0000 C   0  0
    7.4379    6.0110    0.0000 O   0  0
    6.9384    9.3150    0.0000 C   0  0
    7.6533    9.7277    0.0000 C   0  0
    7.6533   10.5533    0.0000 C   0  0  1  0  0  0
    8.4352   10.8181    0.0000 C   0  0
    8.4352   11.6436    0.0000 C   0  0
    7.6533   11.8889    0.0000 C   0  0
    7.1765   11.2151    0.0000 O   0  0
    7.3894   12.6711    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 26  1  6
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120017

> <Synonyms>
LMFA03120017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120017

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C\C=C\[C@H]2CCC(=O)O2

> <MMDid>
22273

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    6.2796    7.1942    0.0000 C   0  0  1  0  0  0
    6.2796    8.0257    0.0000 C   0  0
    5.4888    8.2827    0.0000 C   0  0
    5.0000    7.6099    0.0000 C   0  0
    5.4888    6.9372    0.0000 C   0  0
    6.9523    8.5144    0.0000 C   0  0
    7.6724    8.0987    0.0000 C   0  0
    6.9523    6.7054    0.0000 C   0  0
    7.6724    7.1212    0.0000 C   0  0
    5.2318    9.0735    0.0000 O   0  0
    8.5039    8.0987    0.0000 C   0  0
    9.2241    8.5144    0.0000 C   0  0  1  0  0  0
    9.9442    8.0987    0.0000 C   0  0
   10.6643    8.5144    0.0000 C   0  0
   11.3845    8.0987    0.0000 C   0  0
   12.1046    8.5144    0.0000 O   0  0
   11.3845    7.4750    0.0000 O   0  0
    8.5039    7.1212    0.0000 C   0  0
    9.2240    6.7055    0.0000 C   0  0
    9.9440    7.1212    0.0000 C   0  0
   12.8247    8.0987    0.0000 C   0  0
    6.0644    6.3911    0.0000 O   0  0
    6.6523    5.8031    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    7.4554    6.0183    0.0000 O   0  0
    9.2241    9.3459    0.0000 O   0  0
    9.9441    9.7617    0.0000 C   0  0
    9.9441   10.5931    0.0000 O   0  0
   10.6642    9.3459    0.0000 C   0  0
   10.7755    7.1212    0.0000 C   0  0
   11.4955    6.7055    0.0000 C   0  0
   12.2156    7.1212    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 19 18  1  0
 20 19  1  0
 16 21  1  0
  1 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 20 30  2  0
 31 30  1  0
 32 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120018

> <Synonyms>
LMFA03120018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120018

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C

> <MMDid>
22274

> <Molecular_Formula>
C25H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.214805

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    6.2760    5.8009    0.0000 C   0  0  1  0  0  0
    6.2760    6.6300    0.0000 C   0  0
    5.4874    6.8863    0.0000 C   0  0
    5.0000    6.2155    0.0000 C   0  0
    5.4874    5.5446    0.0000 C   0  0
    6.9468    7.1174    0.0000 C   0  0
    7.6649    6.7028    0.0000 C   0  0
    6.9468    5.3135    0.0000 C   0  0
    7.6649    5.7281    0.0000 C   0  0
    5.2311    7.6749    0.0000 O   0  0
    8.4940    5.7281    0.0000 C   0  0
    9.2120    5.3135    0.0000 C   0  0
    9.9301    5.7281    0.0000 C   0  0
   10.6481    5.3135    0.0000 C   0  0
   11.3661    5.7281    0.0000 C   0  0
   12.0842    5.3135    0.0000 C   0  0
    6.0614    5.0000    0.0000 O   0  0
    8.3829    7.1174    0.0000 C   0  0
    9.1010    6.7028    0.0000 C   0  0  1  0  0  0
    9.8190    7.1174    0.0000 C   0  0
   10.5370    6.7028    0.0000 C   0  0
   11.2551    7.1174    0.0000 C   0  0
   11.9731    6.7028    0.0000 O   0  5
   11.2551    7.9465    0.0000 O   0  0
    9.1010    5.9773    0.0000 O   0  0
   12.4423    6.7102    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  1 17  1  1
 18  7  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  1
M  CHG  2  23  -1  26   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120019

> <Synonyms>
LMFA03120019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120019

> <Canonical_Smiles>
[Na+].CCCCC\C=C/C[C@]1(O)C=CC(=O)/C/1=C/C=C/[C@H](O)CCC(=O)[O-]

> <MMDid>
22275

> <Molecular_Formula>
C20H27NaO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.17562

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    6.2696    5.7969    0.0000 C   0  0  1  0  0  0
    6.2696    6.6219    0.0000 C   0  0
    5.4850    6.8769    0.0000 C   0  0
    5.0000    6.2094    0.0000 C   0  0
    5.4850    5.5419    0.0000 C   0  0
    6.9371    7.1069    0.0000 C   0  0
    6.9371    5.3119    0.0000 C   0  0
    7.6516    5.7244    0.0000 C   0  0
    5.2300    7.6615    0.0000 O   0  0
    8.4766    5.7244    0.0000 C   0  0
    9.1910    5.3120    0.0000 C   0  0
    9.9055    5.7244    0.0000 C   0  0
   10.6199    5.3120    0.0000 C   0  0
   11.3343    5.7244    0.0000 C   0  0
   12.0488    5.3120    0.0000 C   0  0
    6.0561    5.0000    0.0000 O   0  0
    6.9371    7.9318    0.0000 C   0  0
    7.6515    8.3443    0.0000 C   0  0
    7.6515    9.1693    0.0000 C   0  0  1  0  0  0
    8.3660    9.5818    0.0000 C   0  0
    9.0804    9.1693    0.0000 C   0  0
    9.7949    9.5818    0.0000 C   0  0
    9.7949   10.4068    0.0000 O   0  0
   10.5093    9.1693    0.0000 O   0  5
    6.9371    9.5818    0.0000 O   0  0
   10.9763    9.1693    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
  6 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  6
M  CHG  2  24  -1  26   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120020

> <Synonyms>
LMFA03120020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120020

> <Canonical_Smiles>
[Na+].CCCCC\C=C/C[C@]1(O)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC(=O)[O-]

> <MMDid>
22276

> <Molecular_Formula>
C20H27NaO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.17562

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    6.2705    5.4853    0.0000 C   0  0  1  0  0  0
    6.2705    6.3109    0.0000 C   0  0  1  0  0  0
    5.4853    6.5660    0.0000 C   0  0
    5.0000    5.8981    0.0000 C   0  0
    5.4853    5.2302    0.0000 C   0  0
    6.9385    6.7962    0.0000 C   0  0
    7.6534    6.3834    0.0000 C   0  0
    6.9385    5.0000    0.0000 C   0  0
    7.6534    5.4128    0.0000 C   0  0
    5.2302    7.3513    0.0000 O   0  0
    8.4791    6.3834    0.0000 C   0  0
    9.1941    6.7962    0.0000 C   0  0  2  0  0  0
    8.4790    5.4128    0.0000 C   0  0
    9.1940    5.0001    0.0000 C   0  0
    9.9089    5.4128    0.0000 C   0  0
   10.6239    5.0001    0.0000 C   0  0
   11.3389    5.4128    0.0000 C   0  0
   12.0538    5.0001    0.0000 C   0  0
    9.8532    6.2991    0.0000 O   0  0
   10.5297    6.7723    0.0000 C   0  0
   10.2887    7.5619    0.0000 C   0  0
    9.4633    7.5619    0.0000 C   0  0
   11.3101    6.5031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  1
  6  7  1  0
  1  8  1  6
  8  9  1  0
  3 10  2  0
  7 11  2  0
 12 11  1  0
  9 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 12 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 20 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120021

> <Synonyms>
LMFA03120021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120021

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1C=CC(=O)[C@H]1C\C=C/[C@H]2CCC(=O)O2

> <MMDid>
22277

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    6.2690    5.4847    0.0000 C   0  0  1  0  0  0
    6.2690    6.3094    0.0000 C   0  0  1  0  0  0
    5.4847    6.5642    0.0000 C   0  0
    5.0000    5.8970    0.0000 C   0  0
    5.4847    5.2299    0.0000 C   0  0
    6.9362    6.7941    0.0000 C   0  0
    7.6503    6.3818    0.0000 C   0  0
    6.9362    5.0000    0.0000 C   0  0
    7.6503    5.4123    0.0000 C   0  0
    5.2299    7.3485    0.0000 O   0  0
    8.4749    5.4123    0.0000 C   0  0
    9.1891    5.0001    0.0000 C   0  0
    9.9032    5.4123    0.0000 C   0  0
   10.6173    5.0001    0.0000 C   0  0
   11.3314    5.4123    0.0000 C   0  0
   12.0455    5.0001    0.0000 C   0  0
    8.3645    6.7940    0.0000 C   0  0
    9.0786    6.3818    0.0000 C   0  0  2  0  0  0
    9.7421    5.8922    0.0000 O   0  0
   10.4127    6.3818    0.0000 C   0  0
   10.1638    7.1678    0.0000 C   0  0
    9.3392    7.1678    0.0000 C   0  0
   11.2092    6.1684    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  1
  6  7  1  0
  1  8  1  6
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  7  2  0
 18 17  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 20 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120022

> <Synonyms>
LMFA03120022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120022

> <Canonical_Smiles>
CCCCC\C=C/C[C@@H]1C=CC(=O)[C@H]1C\C=C\[C@H]2CCC(=O)O2

> <MMDid>
22278

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    6.2934    7.2178    0.0000 C   0  0  1  0  0  0
    6.2934    8.0583    0.0000 C   0  0
    5.4940    8.3180    0.0000 C   0  0
    5.0000    7.6380    0.0000 C   0  0
    5.4940    6.9581    0.0000 C   0  0
    6.9733    8.5523    0.0000 C   0  0
    7.7012    8.1321    0.0000 C   0  0
    6.9733    6.7238    0.0000 C   0  0
    7.7012    7.1440    0.0000 C   0  0
    5.2343    9.1173    0.0000 O   0  0
    8.5416    7.1440    0.0000 C   0  0
    9.2694    6.7238    0.0000 C   0  0
    9.9972    7.1440    0.0000 C   0  0
   10.7250    6.7238    0.0000 C   0  0
   11.4528    7.1440    0.0000 C   0  0
   12.1806    6.7238    0.0000 C   0  0
    6.0758    6.4060    0.0000 O   0  0
    6.6701    5.8118    0.0000 C   0  0
    7.4819    6.0293    0.0000 O   0  0
    8.4290    8.5523    0.0000 C   0  0
    9.1568    8.1321    0.0000 C   0  0  2  0  0  0
    9.8846    8.5523    0.0000 C   0  0
   10.6124    8.1321    0.0000 C   0  0
   11.3402    8.5523    0.0000 C   0  0
   12.0680    8.1321    0.0000 O   0  0
   11.3402    9.3927    0.0000 O   0  0
   12.7958    8.5523    0.0000 C   0  0
    9.1568    7.3967    0.0000 O   0  0
    9.8846    7.8169    0.0000 C   0  0
   10.6124    7.3967    0.0000 C   0  0
    9.8846    8.2689    0.0000 O   0  0
    6.4526    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  1 17  1  1
 17 18  1  0
 18 19  2  0
 20  7  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 21 28  1  6
 28 29  1  0
 29 30  1  0
 29 31  2  0
 18 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120023

> <Synonyms>
LMFA03120023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120023

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=C/[C@H](CCC(=O)OC)OC(=O)C

> <MMDid>
22279

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    6.2696    7.1771    0.0000 C   0  0  1  0  0  0
    6.2696    8.0022    0.0000 C   0  0
    5.4850    8.2571    0.0000 C   0  0
    5.0000    7.5896    0.0000 C   0  0
    5.4850    6.9222    0.0000 C   0  0
    6.9371    8.4871    0.0000 C   0  0
    6.9371    6.6922    0.0000 C   0  0
    7.6516    7.1047    0.0000 C   0  0
    5.2300    9.0418    0.0000 O   0  0
    8.4766    7.1047    0.0000 C   0  0
    9.1910    6.6922    0.0000 C   0  0
    9.9055    7.1047    0.0000 C   0  0
   10.6200    6.6922    0.0000 C   0  0
   11.3344    7.1047    0.0000 C   0  0
   12.0489    6.6922    0.0000 C   0  0
    6.0561    6.3802    0.0000 O   0  0
    6.9371    9.3121    0.0000 C   0  0
    7.6516    9.7246    0.0000 C   0  0
    7.6516   10.5495    0.0000 C   0  0  2  0  0  0
    8.3660   10.9620    0.0000 C   0  0
    9.0805   10.5495    0.0000 C   0  0
    9.7949   10.9620    0.0000 C   0  0
    9.7949   11.7870    0.0000 O   0  0
   10.5094   10.5495    0.0000 O   0  0
   11.2239   10.9620    0.0000 C   0  0
    6.9371   10.9620    0.0000 O   0  0
    6.9371   11.7870    0.0000 C   0  0
    7.6516   12.1995    0.0000 O   0  0
    6.2226   12.1995    0.0000 C   0  0
    6.6395    5.7969    0.0000 C   0  0
    6.4259    5.0000    0.0000 C   0  0
    7.4363    6.0104    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
  6 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120024

> <Synonyms>
LMFA03120024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120024

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C\C=C\[C@H](CCC(=O)OC)OC(=O)C

> <MMDid>
22280

> <Molecular_Formula>
C25H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.230455

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    6.2696    7.1770    0.0000 C   0  0  1  0  0  0
    6.2696    8.0021    0.0000 C   0  0
    5.4850    8.2571    0.0000 C   0  0
    5.0000    7.5896    0.0000 C   0  0
    5.4850    6.9221    0.0000 C   0  0
    6.9371    8.4870    0.0000 C   0  0
    6.9371    6.6921    0.0000 C   0  0
    7.6516    7.1046    0.0000 C   0  0
    5.2300    9.0417    0.0000 O   0  0
    8.4766    7.1046    0.0000 C   0  0
    9.1910    6.6921    0.0000 C   0  0
    9.9055    7.1046    0.0000 C   0  0
   10.6199    6.6921    0.0000 C   0  0
   11.3343    7.1046    0.0000 C   0  0
   12.0488    6.6921    0.0000 C   0  0
    6.0561    6.3802    0.0000 O   0  0
    6.6395    5.7969    0.0000 C   0  0
    6.4259    5.0000    0.0000 C   0  0
    7.4363    6.0104    0.0000 O   0  0
    6.9371    9.3120    0.0000 C   0  0
    7.6515    9.7245    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120025

> <Synonyms>
LMFA03120025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120025

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C\C=O

> <MMDid>
22281

> <Molecular_Formula>
C17H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.15181

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    6.2917    7.2148    0.0000 C   0  0  1  0  0  0
    6.2917    8.0542    0.0000 C   0  0
    5.4934    8.3135    0.0000 C   0  0
    5.0000    7.6345    0.0000 C   0  0
    5.4934    6.9555    0.0000 C   0  0
    6.9707    8.5475    0.0000 C   0  0
    6.9707    6.7215    0.0000 C   0  0
    7.6976    7.1411    0.0000 C   0  0
    5.2340    9.1118    0.0000 O   0  0
    8.5369    7.1411    0.0000 C   0  0
    9.2637    6.7215    0.0000 C   0  0
    9.9906    7.1411    0.0000 C   0  0
   10.7174    6.7215    0.0000 C   0  0
   11.4442    7.1411    0.0000 C   0  0
   12.1711    6.7215    0.0000 C   0  0
    6.0744    6.4041    0.0000 O   0  0
    6.6679    5.8107    0.0000 C   0  0
    6.4506    5.0000    0.0000 C   0  0
    7.4785    6.0279    0.0000 O   0  0
    7.6975    8.1279    0.0000 C   0  0
    7.6975    7.6033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20  6  1  0
 20 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120026

> <Synonyms>
LMFA03120026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120026

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(OC(=O)C)C=CC(=O)/C/1=C/C=O

> <MMDid>
22282

> <Molecular_Formula>
C17H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.15181

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    7.1374    5.8132    0.0000 C   0  0  2  0  0  0
    7.1374    6.6551    0.0000 C   0  0  2  0  0  0
    6.3367    6.9152    0.0000 C   0  0
    5.8418    6.2341    0.0000 C   0  0
    6.3367    5.5530    0.0000 C   0  0
    7.8185    7.1499    0.0000 C   0  0  2  0  0  0
    8.5476    6.7290    0.0000 C   0  0  1  0  0  0
    7.8185    5.3183    0.0000 C   0  0
    8.5476    5.7393    0.0000 C   0  0
    6.0765    7.7160    0.0000 O   0  0
    9.3895    5.7393    0.0000 C   0  0
   10.1185    5.3183    0.0000 C   0  0
   10.8476    5.7393    0.0000 C   0  0
    6.9195    5.0000    0.0000 O   0  0
    9.2767    7.1499    0.0000 C   0  0  2  0  0  0
   10.0058    6.7290    0.0000 C   0  0
   10.7348    7.1499    0.0000 C   0  0
   11.4638    6.7290    0.0000 C   0  0
   12.1929    7.1499    0.0000 C   0  0
   12.9220    6.7290    0.0000 O   0  0
   12.1929    7.9917    0.0000 O   0  0
   13.6510    7.1499    0.0000 C   0  0
   11.6895    5.7393    0.0000 C   0  0
   12.4185    5.3183    0.0000 C   0  0
   13.1475    5.7393    0.0000 C   0  0
    5.0000    6.2341    0.0000 Cl  0  0
    9.2767    7.9917    0.0000 O   0  0
    8.5476    6.0344    0.0000 O   0  0
    7.8185    7.9918    0.0000 O   0  0
    8.2395    8.7208    0.0000 C   0  0
    9.6976    8.7208    0.0000 C   0  0
    7.8185    9.4499    0.0000 C   0  0
    9.0813    8.7208    0.0000 O   0  0
   10.5394    8.7208    0.0000 O   0  0
    9.2767    9.4499    0.0000 C   0  0
    9.2767    6.4554    0.0000 C   0  0
   10.0058    6.0344    0.0000 C   0  0
    9.2767    6.8038    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  0
 15 27  1  1
  7 28  1  1
  6 29  1  1
 29 30  1  0
 27 31  1  0
 30 32  1  0
 30 33  2  0
 31 34  2  0
 31 35  1  0
 28 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120027

> <Synonyms>
LMFA03120027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120027

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22283

> <Molecular_Formula>
C27H37ClO10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.20752771

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    7.1343    7.2183    0.0000 C   0  0  2  0  0  0
    7.1343    8.0590    0.0000 C   0  0  2  0  0  0
    6.3347    8.3187    0.0000 C   0  0
    5.8406    7.6386    0.0000 C   0  0
    6.3347    6.9585    0.0000 C   0  0
    7.8144    8.5531    0.0000 C   0  0  2  0  0  0
    8.5424    8.1328    0.0000 C   0  0  1  0  0  0
    7.8144    6.7242    0.0000 C   0  0
    8.5424    7.1445    0.0000 C   0  0
    6.0749    9.1182    0.0000 O   0  0
    9.3830    7.1445    0.0000 C   0  0
   10.1109    6.7242    0.0000 C   0  0
   10.8389    7.1445    0.0000 C   0  0
    6.9167    6.4063    0.0000 O   0  0
    9.2703    8.5531    0.0000 C   0  0  2  0  0  0
    9.9983    8.1328    0.0000 C   0  0
   10.7263    8.5531    0.0000 C   0  0
   11.4542    8.1328    0.0000 C   0  0
   12.1823    8.5531    0.0000 C   0  0
   12.9102    8.1328    0.0000 O   0  0
   12.1823    9.3937    0.0000 O   0  0
   13.6382    8.5531    0.0000 C   0  0
   11.6795    7.1445    0.0000 C   0  0
   12.4075    6.7242    0.0000 C   0  0
   13.1354    7.1445    0.0000 C   0  0
    5.0000    7.6386    0.0000 Cl  0  0
    9.2703    9.3937    0.0000 O   0  0
    8.5424    7.4393    0.0000 O   0  0
    7.8144    9.3937    0.0000 O   0  0
    8.2347   10.1217    0.0000 C   0  0
    9.6906   10.1216    0.0000 C   0  0
    7.8144   10.8496    0.0000 C   0  0
    9.0753   10.1217    0.0000 O   0  0
   10.5312   10.1216    0.0000 O   0  0
    9.2703   10.8496    0.0000 C   0  0
    9.2703    7.8596    0.0000 C   0  0
    9.9983    7.4393    0.0000 C   0  0
    9.2703    8.2075    0.0000 O   0  0
    7.5111    5.8120    0.0000 C   0  0
    7.2935    5.0000    0.0000 C   0  0
    8.3230    6.0295    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  0
 15 27  1  1
  7 28  1  1
  6 29  1  1
 29 30  1  0
 27 31  1  0
 30 32  1  0
 30 33  2  0
 31 34  2  0
 31 35  1  0
 28 36  1  0
 36 37  1  0
 36 38  2  0
 14 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120028

> <Synonyms>
LMFA03120028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120028

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22284

> <Molecular_Formula>
C29H39ClO11

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.21809271

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    7.1374    5.8132    0.0000 C   0  0  2  0  0  0
    7.1374    6.6551    0.0000 C   0  0  2  0  0  0
    6.3367    6.9152    0.0000 C   0  0
    5.8418    6.2341    0.0000 C   0  0
    6.3367    5.5530    0.0000 C   0  0
    7.8185    7.1499    0.0000 C   0  0  2  0  0  0
    8.5476    6.7290    0.0000 C   0  0  1  0  0  0
    7.8185    5.3183    0.0000 C   0  0
    8.5476    5.7393    0.0000 C   0  0
    6.0765    7.7160    0.0000 O   0  0
    9.3895    5.7393    0.0000 C   0  0
   10.1185    5.3183    0.0000 C   0  0
   10.8476    5.7393    0.0000 C   0  0
    6.9195    5.0000    0.0000 O   0  0
    9.2767    7.1499    0.0000 C   0  0  2  0  0  0
   10.0058    6.7290    0.0000 C   0  0
   10.7348    7.1499    0.0000 C   0  0
   11.4638    6.7290    0.0000 C   0  0
   12.1929    7.1499    0.0000 C   0  0
   12.9220    6.7290    0.0000 O   0  0
   12.1929    7.9917    0.0000 O   0  0
   13.6510    7.1499    0.0000 C   0  0
    5.0000    6.2341    0.0000 Cl  0  0
    9.2767    7.9917    0.0000 O   0  0
    8.5476    6.0344    0.0000 O   0  0
    7.8185    7.9918    0.0000 O   0  0
    8.2395    8.7208    0.0000 C   0  0
    9.6976    8.7208    0.0000 C   0  0
    7.8185    9.4498    0.0000 C   0  0
    9.0813    8.7208    0.0000 O   0  0
   10.5394    8.7208    0.0000 O   0  0
    9.2767    9.4498    0.0000 C   0  0
    9.2767    6.4554    0.0000 C   0  0
   10.0058    6.0344    0.0000 C   0  0
    9.2767    6.8038    0.0000 O   0  0
   11.5766    5.3183    0.0000 C   0  0
   12.3057    5.7393    0.0000 C   0  0
   13.0348    5.3183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  4 23  1  0
 15 24  1  1
  7 25  1  1
  6 26  1  1
 26 27  1  0
 24 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  2  0
 28 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  2  0
 36 13  1  0
 37 36  1  0
 38 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120029

> <Synonyms>
LMFA03120029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120029

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22285

> <Molecular_Formula>
C27H39ClO10

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.22317771

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    7.1343    7.2183    0.0000 C   0  0  2  0  0  0
    7.1343    8.0590    0.0000 C   0  0  2  0  0  0
    6.3347    8.3187    0.0000 C   0  0
    5.8406    7.6386    0.0000 C   0  0
    6.3347    6.9585    0.0000 C   0  0
    7.8144    8.5531    0.0000 C   0  0  2  0  0  0
    8.5424    8.1328    0.0000 C   0  0  1  0  0  0
    7.8144    6.7242    0.0000 C   0  0
    8.5424    7.1445    0.0000 C   0  0
    6.0749    9.1182    0.0000 O   0  0
    9.3830    7.1445    0.0000 C   0  0
   10.1109    6.7242    0.0000 C   0  0
   10.8389    7.1445    0.0000 C   0  0
    6.9167    6.4063    0.0000 O   0  0
    9.2703    8.5531    0.0000 C   0  0  2  0  0  0
    9.9983    8.1328    0.0000 C   0  0
   10.7263    8.5531    0.0000 C   0  0
   11.4542    8.1328    0.0000 C   0  0
   12.1823    8.5531    0.0000 C   0  0
   12.9102    8.1328    0.0000 O   0  0
   12.1823    9.3937    0.0000 O   0  0
   13.6382    8.5531    0.0000 C   0  0
    5.0000    7.6386    0.0000 Cl  0  0
    9.2703    9.3937    0.0000 O   0  0
    8.5424    7.4393    0.0000 O   0  0
    7.8144    9.3937    0.0000 O   0  0
    8.2347   10.1217    0.0000 C   0  0
    9.6906   10.1216    0.0000 C   0  0
    7.8144   10.8496    0.0000 C   0  0
    9.0752   10.1217    0.0000 O   0  0
   10.5312   10.1216    0.0000 O   0  0
    9.2703   10.8496    0.0000 C   0  0
    9.2703    7.8596    0.0000 C   0  0
    9.9983    7.4393    0.0000 C   0  0
    9.2703    8.2075    0.0000 O   0  0
   11.5669    6.7242    0.0000 C   0  0
   12.2948    7.1445    0.0000 C   0  0
   13.0228    6.7242    0.0000 C   0  0
    7.5111    5.8120    0.0000 C   0  0
    7.2935    5.0000    0.0000 C   0  0
    8.3230    6.0295    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  4 23  1  0
 15 24  1  1
  7 25  1  1
  6 26  1  1
 26 27  1  0
 24 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  2  0
 28 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  2  0
 36 13  1  0
 37 36  1  0
 38 37  1  0
 14 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120030

> <Synonyms>
LMFA03120030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120030

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22286

> <Molecular_Formula>
C29H41ClO11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.23374271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    7.1426    5.8151    0.0000 C   0  0  2  0  0  0
    7.1426    6.6590    0.0000 C   0  0
    6.3399    6.9199    0.0000 C   0  0
    5.8439    6.2371    0.0000 C   0  0
    6.3399    5.5543    0.0000 C   0  0
    7.8253    7.1551    0.0000 C   0  0
    8.5562    6.7331    0.0000 C   0  0  1  0  0  0
    7.8253    5.3190    0.0000 C   0  0
    8.5562    5.7410    0.0000 C   0  0
    6.0791    7.7225    0.0000 O   0  0
    9.4000    5.7410    0.0000 C   0  0
   10.1308    5.3191    0.0000 C   0  0
   10.8617    5.7410    0.0000 C   0  0
    6.9241    5.0000    0.0000 O   0  0
    9.2870    7.1551    0.0000 C   0  0  2  0  0  0
   10.0178    6.7331    0.0000 C   0  0
   10.7486    7.1551    0.0000 C   0  0
   11.4794    6.7331    0.0000 C   0  0
   12.2102    7.1551    0.0000 C   0  0
   12.9410    6.7331    0.0000 O   0  0
   12.2102    7.9989    0.0000 O   0  0
   13.6718    7.1551    0.0000 C   0  0
   11.7055    5.7410    0.0000 C   0  0
   12.4363    5.3191    0.0000 C   0  0
   13.1671    5.7410    0.0000 C   0  0
    5.0000    6.2371    0.0000 Cl  0  0
    9.2870    7.9989    0.0000 O   0  0
    8.5562    6.0369    0.0000 O   0  0
    9.7089    8.7298    0.0000 C   0  0
   10.5528    8.7298    0.0000 O   0  0
    9.2870    9.4606    0.0000 C   0  0
    9.2870    6.4589    0.0000 C   0  0
   10.0178    6.0369    0.0000 C   0  0
    9.2870    6.8082    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  0
 15 27  1  1
  7 28  1  1
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120031

> <Synonyms>
LMFA03120031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120031

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22287

> <Molecular_Formula>
C25H33ClO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.18639771

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    7.1386    7.2228    0.0000 C   0  0  2  0  0  0
    7.1386    8.0652    0.0000 C   0  0
    6.3375    8.3255    0.0000 C   0  0
    5.8423    7.6440    0.0000 C   0  0
    6.3375    6.9625    0.0000 C   0  0
    7.8201    8.5603    0.0000 C   0  0
    8.5496    8.1392    0.0000 C   0  0  1  0  0  0
    7.8201    6.7277    0.0000 C   0  0
    8.5496    7.1489    0.0000 C   0  0
    6.0771    9.1267    0.0000 O   0  0
    9.3919    7.1489    0.0000 C   0  0
   10.1214    6.7277    0.0000 C   0  0
   10.8509    7.1489    0.0000 C   0  0
    6.9206    6.4092    0.0000 O   0  0
    9.2791    8.5603    0.0000 C   0  0  2  0  0  0
   10.0086    8.1392    0.0000 C   0  0
   10.7380    8.5603    0.0000 C   0  0
   11.4675    8.1392    0.0000 C   0  0
   12.1970    8.5603    0.0000 C   0  0
   12.9264    8.1392    0.0000 O   0  0
   12.1970    9.4027    0.0000 O   0  0
   13.6559    8.5603    0.0000 C   0  0
   11.6932    7.1489    0.0000 C   0  0
   12.4227    6.7277    0.0000 C   0  0
   13.1521    7.1489    0.0000 C   0  0
    5.0000    7.6440    0.0000 Cl  0  0
    9.2791    9.4027    0.0000 O   0  0
    8.5496    7.4443    0.0000 O   0  0
    9.7002   10.1321    0.0000 C   0  0
   10.5425   10.1321    0.0000 O   0  0
    9.2791   10.8615    0.0000 C   0  0
    9.2791    7.8654    0.0000 C   0  0
   10.0086    7.4443    0.0000 C   0  0
    9.2791    8.2140    0.0000 O   0  0
    7.5162    5.8136    0.0000 C   0  0
    8.3298    6.0316    0.0000 O   0  0
    7.2982    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  0
 15 27  1  1
  7 28  1  1
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
 14 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120032

> <Synonyms>
LMFA03120032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120032

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22288

> <Molecular_Formula>
C27H35ClO9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.19696271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    7.1426    5.8151    0.0000 C   0  0  2  0  0  0
    7.1426    6.6590    0.0000 C   0  0
    6.3399    6.9199    0.0000 C   0  0
    5.8439    6.2371    0.0000 C   0  0
    6.3399    5.5543    0.0000 C   0  0
    7.8253    7.1551    0.0000 C   0  0
    8.5562    6.7331    0.0000 C   0  0  1  0  0  0
    7.8253    5.3190    0.0000 C   0  0
    8.5562    5.7410    0.0000 C   0  0
    6.0791    7.7225    0.0000 O   0  0
    9.4000    5.7410    0.0000 C   0  0
   10.1308    5.3191    0.0000 C   0  0
   10.8617    5.7410    0.0000 C   0  0
    6.9241    5.0000    0.0000 O   0  0
    9.2870    7.1551    0.0000 C   0  0  2  0  0  0
   10.0178    6.7331    0.0000 C   0  0
   10.7486    7.1551    0.0000 C   0  0
   11.4794    6.7331    0.0000 C   0  0
   12.2102    7.1551    0.0000 C   0  0
   12.9410    6.7331    0.0000 O   0  0
   12.2102    7.9989    0.0000 O   0  0
   13.6718    7.1551    0.0000 C   0  0
    5.0000    6.2371    0.0000 Cl  0  0
    9.2870    7.9989    0.0000 O   0  0
    8.5562    6.0369    0.0000 O   0  0
    9.7089    8.7298    0.0000 C   0  0
   10.5528    8.7298    0.0000 O   0  0
    9.2870    9.4606    0.0000 C   0  0
    9.2870    6.4589    0.0000 C   0  0
   10.0178    6.0369    0.0000 C   0  0
    9.2870    6.8082    0.0000 O   0  0
   11.5925    5.3191    0.0000 C   0  0
   12.3232    5.7410    0.0000 C   0  0
   13.0541    5.3191    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  4 23  1  0
 15 24  1  1
  7 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 32 13  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120033

> <Synonyms>
LMFA03120033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120033

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22289

> <Molecular_Formula>
C25H35ClO8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.20204771

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    7.1386    7.2228    0.0000 C   0  0  2  0  0  0
    7.1386    8.0652    0.0000 C   0  0
    6.3375    8.3255    0.0000 C   0  0
    5.8423    7.6440    0.0000 C   0  0
    6.3375    6.9625    0.0000 C   0  0
    7.8201    8.5603    0.0000 C   0  0
    8.5496    8.1392    0.0000 C   0  0  1  0  0  0
    7.8201    6.7277    0.0000 C   0  0
    8.5496    7.1489    0.0000 C   0  0
    6.0771    9.1267    0.0000 O   0  0
    9.3919    7.1489    0.0000 C   0  0
   10.1214    6.7277    0.0000 C   0  0
   10.8509    7.1489    0.0000 C   0  0
    6.9206    6.4092    0.0000 O   0  0
    9.2791    8.5603    0.0000 C   0  0  2  0  0  0
   10.0086    8.1392    0.0000 C   0  0
   10.7380    8.5603    0.0000 C   0  0
   11.4675    8.1392    0.0000 C   0  0
   12.1970    8.5603    0.0000 C   0  0
   12.9264    8.1392    0.0000 O   0  0
   12.1970    9.4026    0.0000 O   0  0
   13.6558    8.5603    0.0000 C   0  0
    5.0000    7.6440    0.0000 Cl  0  0
    9.2791    9.4026    0.0000 O   0  0
    8.5496    7.4443    0.0000 O   0  0
    9.7002   10.1321    0.0000 C   0  0
   10.5425   10.1321    0.0000 O   0  0
    9.2791   10.8615    0.0000 C   0  0
    9.2791    7.8654    0.0000 C   0  0
   10.0086    7.4443    0.0000 C   0  0
    9.2791    8.2140    0.0000 O   0  0
   11.5803    6.7277    0.0000 C   0  0
   12.3098    7.1489    0.0000 C   0  0
   13.0393    6.7277    0.0000 C   0  0
    7.5162    5.8136    0.0000 C   0  0
    8.3298    6.0316    0.0000 O   0  0
    7.2982    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  4 23  1  0
 15 24  1  1
  7 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 32 13  1  0
 33 32  1  0
 34 33  1  0
 14 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120034

> <Synonyms>
LMFA03120034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120034

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22290

> <Molecular_Formula>
C27H37ClO9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.21261271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    7.0946    5.7969    0.0000 C   0  0  2  0  0  0
    7.0946    6.6219    0.0000 C   0  0
    6.3100    6.8769    0.0000 C   0  0
    5.8250    6.2094    0.0000 C   0  0
    6.3100    5.5419    0.0000 C   0  0
    7.7621    7.1069    0.0000 C   0  0
    7.7621    5.3119    0.0000 C   0  0
    8.4766    5.7245    0.0000 C   0  0
    6.0550    7.6616    0.0000 O   0  0
    9.3016    5.7245    0.0000 C   0  0
   10.0160    5.3120    0.0000 C   0  0
   10.7305    5.7245    0.0000 C   0  0
    6.8811    5.0000    0.0000 O   0  0
   11.5555    5.7245    0.0000 C   0  0
   12.2699    5.3120    0.0000 C   0  0
   12.9843    5.7245    0.0000 C   0  0
    5.0000    6.2094    0.0000 Cl  0  0
    7.7621    7.9319    0.0000 C   0  0  1  0  0  0
    8.4765    8.3444    0.0000 C   0  0  2  0  0  0
    9.1910    7.9319    0.0000 C   0  0
    9.9054    8.3444    0.0000 C   0  0
   10.6199    7.9319    0.0000 C   0  0
   11.3343    8.3444    0.0000 C   0  0
   12.0488    7.9319    0.0000 O   0  0
   11.3343    9.1693    0.0000 O   0  0
   12.7632    8.3444    0.0000 C   0  0
    8.4765    9.1693    0.0000 O   0  0
    7.0476    8.3444    0.0000 O   0  0
    8.8890    9.8838    0.0000 C   0  0
    9.7140    9.8838    0.0000 O   0  0
    8.4765   10.5982    0.0000 C   0  0
    7.0476    9.1693    0.0000 C   0  0
    6.3332    9.5818    0.0000 C   0  0
    7.7621    9.5818    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  1
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
  1 13  1  6
 12 14  2  0
 15 14  1  0
 16 15  1  0
  4 17  1  0
  6 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 19 27  1  1
 18 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120035

> <Synonyms>
LMFA03120035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120035

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C\[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22291

> <Molecular_Formula>
C25H33ClO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.18639771

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    7.0946    7.1770    0.0000 C   0  0  2  0  0  0
    7.0946    8.0021    0.0000 C   0  0
    6.3099    8.2571    0.0000 C   0  0
    5.8250    7.5896    0.0000 C   0  0
    6.3099    6.9221    0.0000 C   0  0
    7.7621    8.4871    0.0000 C   0  0
    7.7621    6.6921    0.0000 C   0  0
    8.4766    7.1046    0.0000 C   0  0
    6.0550    9.0417    0.0000 O   0  0
    9.3015    7.1046    0.0000 C   0  0
   10.0160    6.6921    0.0000 C   0  0
   10.7305    7.1046    0.0000 C   0  0
    6.8811    6.3802    0.0000 O   0  0
   11.5554    7.1046    0.0000 C   0  0
   12.2699    6.6921    0.0000 C   0  0
   12.9843    7.1046    0.0000 C   0  0
    5.0000    7.5896    0.0000 Cl  0  0
    7.7621    9.3120    0.0000 C   0  0  1  0  0  0
    8.4765    9.7245    0.0000 C   0  0  2  0  0  0
    9.1909    9.3120    0.0000 C   0  0
    9.9054    9.7245    0.0000 C   0  0
   10.6198    9.3120    0.0000 C   0  0
   11.3343    9.7245    0.0000 C   0  0
   12.0488    9.3120    0.0000 O   0  0
   11.3343   10.5495    0.0000 O   0  0
   12.7632    9.7245    0.0000 C   0  0
    8.4765   10.5495    0.0000 O   0  0
    7.0476    9.7245    0.0000 O   0  0
    8.8890   11.2640    0.0000 C   0  0
    9.7140   11.2640    0.0000 O   0  0
    8.4765   11.9784    0.0000 C   0  0
    7.0476   10.5495    0.0000 C   0  0
    6.3332   10.9620    0.0000 C   0  0
    7.7621   10.9620    0.0000 O   0  0
    7.4438    5.7969    0.0000 C   0  0
    8.2612    6.0104    0.0000 O   0  0
    7.2509    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  1
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
  1 13  1  6
 12 14  2  0
 15 14  1  0
 16 15  1  0
  4 17  1  0
  6 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 19 27  1  1
 18 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
 13 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120036

> <Synonyms>
LMFA03120036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120036

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)/C/1=C\[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22292

> <Molecular_Formula>
C27H35ClO9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.19696271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    7.0946    5.7969    0.0000 C   0  0  2  0  0  0
    7.0946    6.6219    0.0000 C   0  0
    6.3099    6.8769    0.0000 C   0  0
    5.8250    6.2094    0.0000 C   0  0
    6.3099    5.5419    0.0000 C   0  0
    7.7621    7.1069    0.0000 C   0  0
    7.7621    5.3119    0.0000 C   0  0
    8.4766    5.7244    0.0000 C   0  0
    6.0550    7.6616    0.0000 O   0  0
    9.3016    5.7244    0.0000 C   0  0
   10.0160    5.3120    0.0000 C   0  0
   10.7305    5.7244    0.0000 C   0  0
    6.8811    5.0000    0.0000 O   0  0
    5.0000    6.2094    0.0000 Cl  0  0
    7.7621    7.9319    0.0000 C   0  0  1  0  0  0
    8.4765    8.3443    0.0000 C   0  0  2  0  0  0
    9.1910    7.9319    0.0000 C   0  0
    9.9054    8.3443    0.0000 C   0  0
   10.6199    7.9319    0.0000 C   0  0
   11.3343    8.3443    0.0000 C   0  0
   12.0488    7.9319    0.0000 O   0  0
   11.3343    9.1693    0.0000 O   0  0
   12.7632    8.3443    0.0000 C   0  0
    8.4765    9.1693    0.0000 O   0  0
    7.0476    8.3443    0.0000 O   0  0
    8.8890    9.8838    0.0000 C   0  0
    9.7140    9.8838    0.0000 O   0  0
    8.4765   10.5982    0.0000 C   0  0
    7.0476    9.1693    0.0000 C   0  0
    6.3332    9.5818    0.0000 C   0  0
    7.7621    9.5818    0.0000 O   0  0
   11.4449    5.3120    0.0000 C   0  0
   12.1593    5.7244    0.0000 C   0  0
   12.8738    5.3120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  1
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
  1 13  1  6
  4 14  1  0
  6 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 16 24  1  1
 15 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 32 12  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120037

> <Synonyms>
LMFA03120037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120037

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)/C/1=C\[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22293

> <Molecular_Formula>
C25H35ClO8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.20204771

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    7.0946    7.1771    0.0000 C   0  0  2  0  0  0
    7.0946    8.0021    0.0000 C   0  0
    6.3100    8.2571    0.0000 C   0  0
    5.8250    7.5896    0.0000 C   0  0
    6.3100    6.9221    0.0000 C   0  0
    7.7621    8.4871    0.0000 C   0  0
    7.7621    6.6921    0.0000 C   0  0
    8.4766    7.1046    0.0000 C   0  0
    6.0550    9.0417    0.0000 O   0  0
    9.3016    7.1046    0.0000 C   0  0
   10.0160    6.6922    0.0000 C   0  0
   10.7305    7.1046    0.0000 C   0  0
    6.8811    6.3802    0.0000 O   0  0
    5.0000    7.5896    0.0000 Cl  0  0
    7.7621    9.3121    0.0000 C   0  0  1  0  0  0
    8.4765    9.7246    0.0000 C   0  0  2  0  0  0
    9.1910    9.3121    0.0000 C   0  0
    9.9055    9.7246    0.0000 C   0  0
   10.6199    9.3121    0.0000 C   0  0
   11.3343    9.7246    0.0000 C   0  0
   12.0488    9.3121    0.0000 O   0  0
   11.3343   10.5495    0.0000 O   0  0
   12.7633    9.7246    0.0000 C   0  0
    8.4765   10.5495    0.0000 O   0  0
    7.0476    9.7246    0.0000 O   0  0
    8.8890   11.2640    0.0000 C   0  0
    9.7140   11.2640    0.0000 O   0  0
    8.4765   11.9784    0.0000 C   0  0
    7.0476   10.5495    0.0000 C   0  0
    6.3332   10.9620    0.0000 C   0  0
    7.7621   10.9620    0.0000 O   0  0
   11.4449    6.6922    0.0000 C   0  0
   12.1594    7.1046    0.0000 C   0  0
   12.8739    6.6922    0.0000 C   0  0
    7.4645    5.7968    0.0000 C   0  0
    8.2613    6.0104    0.0000 O   0  0
    7.2509    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  1
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
  1 13  1  6
  4 14  1  0
  6 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 16 24  1  1
 15 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 32 12  1  0
 33 32  1  0
 34 33  1  0
 13 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120038

> <Synonyms>
LMFA03120038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120038

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)/C/1=C\[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22294

> <Molecular_Formula>
C27H37ClO9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.21261271

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    7.1371    5.8130    0.0000 C   0  0  2  0  0  0
    7.1371    6.6548    0.0000 C   0  0
    6.3365    6.9150    0.0000 C   0  0
    5.8417    6.2340    0.0000 C   0  0  2  0  0  0
    6.3365    5.5529    0.0000 C   0  0  2  0  0  0
    7.8181    7.1496    0.0000 C   0  0
    8.5471    6.7287    0.0000 C   0  0  1  0  0  0
    7.8181    5.3182    0.0000 C   0  0
    8.5471    5.7392    0.0000 C   0  0
    6.0764    7.7156    0.0000 O   0  0
    9.3889    5.7392    0.0000 C   0  0
   10.1178    5.3183    0.0000 C   0  0
   10.8468    5.7392    0.0000 C   0  0
    6.9192    5.0000    0.0000 O   0  0
    9.2761    7.1496    0.0000 C   0  0  2  0  0  0
   10.0051    6.7287    0.0000 C   0  0
   10.7340    7.1496    0.0000 C   0  0
   11.4629    6.7287    0.0000 C   0  0
   12.1919    7.1496    0.0000 C   0  0
   12.9208    6.7287    0.0000 O   0  0
   12.1919    7.9913    0.0000 O   0  0
   13.6498    7.1496    0.0000 C   0  0
   11.6885    5.7392    0.0000 C   0  0
   12.4174    5.3183    0.0000 C   0  0
   13.1464    5.7392    0.0000 C   0  0
    5.0000    6.2340    0.0000 Cl  0  0
    9.2761    7.9913    0.0000 O   0  0
    8.5471    6.0343    0.0000 O   0  0
    9.6969    8.7203    0.0000 C   0  0
   10.5387    8.7203    0.0000 O   0  0
    9.2761    9.4492    0.0000 C   0  0
    9.2761    6.4552    0.0000 C   0  0
   10.0051    6.0343    0.0000 C   0  0
    9.2761    6.8036    0.0000 O   0  0
    5.4209    5.5471    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  6
 15 27  1  1
  7 28  1  1
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
  4 35  1  1
  5 35  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120039

> <Synonyms>
LMFA03120039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120039

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(O)[C@H]2O[C@@]2(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22295

> <Molecular_Formula>
C25H33ClO9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.18131271

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    7.1455    5.8162    0.0000 C   0  0  2  0  0  0
    7.1455    6.6613    0.0000 C   0  0
    6.3417    6.9224    0.0000 C   0  0
    5.8450    6.2388    0.0000 C   0  0  2  0  0  0
    6.3417    5.5550    0.0000 C   0  0  2  0  0  0
    7.8291    7.1580    0.0000 C   0  0
    8.5609    6.7354    0.0000 C   0  0  1  0  0  0
    7.8291    5.3195    0.0000 C   0  0
    8.5609    5.7420    0.0000 C   0  0
    6.0806    7.7261    0.0000 O   0  0
    9.4059    5.7420    0.0000 C   0  0
   10.1377    5.3195    0.0000 C   0  0
   10.8695    5.7420    0.0000 C   0  0
    6.9267    5.0000    0.0000 O   0  0
    9.2927    7.1579    0.0000 C   0  0  2  0  0  0
   10.0245    6.7354    0.0000 C   0  0
   10.7563    7.1579    0.0000 C   0  0
   11.4881    6.7354    0.0000 C   0  0
   12.2199    7.1579    0.0000 C   0  0
   12.9517    6.7354    0.0000 O   0  0
   12.2199    8.0029    0.0000 O   0  0
   13.6835    7.1579    0.0000 C   0  0
    5.0000    6.2388    0.0000 Cl  0  0
    9.2927    8.0029    0.0000 O   0  0
    8.5609    6.0383    0.0000 O   0  0
    9.7152    8.7348    0.0000 C   0  0
   10.5602    8.7348    0.0000 O   0  0
    9.2927    9.4665    0.0000 C   0  0
    9.2927    6.4608    0.0000 C   0  0
   10.0245    6.0383    0.0000 C   0  0
    9.2927    6.8106    0.0000 O   0  0
   11.6013    5.3195    0.0000 C   0  0
   12.3331    5.7420    0.0000 C   0  0
   13.0649    5.3195    0.0000 C   0  0
    5.4967    5.5550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  4 23  1  6
 15 24  1  1
  7 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 32 13  1  0
 33 32  1  0
 34 33  1  0
  5 35  1  1
  4 35  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120040

> <Synonyms>
LMFA03120040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120040

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)[C@H]2O[C@@]2(Cl)C(=O)/C/1=C/[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22296

> <Molecular_Formula>
C25H35ClO9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.19696271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    7.1426    5.8151    0.0000 C   0  0  2  0  0  0
    7.1426    6.6590    0.0000 C   0  0  2  0  0  0
    6.3399    6.9199    0.0000 C   0  0
    5.8439    6.2371    0.0000 C   0  0
    6.3399    5.5543    0.0000 C   0  0
    7.8253    7.1551    0.0000 C   0  0
    8.5562    6.7331    0.0000 C   0  0  1  0  0  0
    7.8253    5.3190    0.0000 C   0  0
    8.5562    5.7410    0.0000 C   0  0
    6.0791    7.7225    0.0000 O   0  0
    9.4000    5.7410    0.0000 C   0  0
   10.1308    5.3191    0.0000 C   0  0
   10.8617    5.7410    0.0000 C   0  0
    6.9241    5.0000    0.0000 O   0  0
    9.2870    7.1551    0.0000 C   0  0  2  0  0  0
   10.0178    6.7331    0.0000 C   0  0
   10.7486    7.1551    0.0000 C   0  0
   11.4794    6.7331    0.0000 C   0  0
   12.2102    7.1551    0.0000 C   0  0
   12.9410    6.7331    0.0000 O   0  0
   12.2102    7.9989    0.0000 O   0  0
   13.6718    7.1551    0.0000 C   0  0
   11.7055    5.7410    0.0000 C   0  0
   12.4363    5.3191    0.0000 C   0  0
   13.1671    5.7410    0.0000 C   0  0
    5.0000    6.2371    0.0000 Cl  0  0
    9.2870    7.9989    0.0000 O   0  0
    8.5562    6.0369    0.0000 O   0  0
    9.7089    8.7298    0.0000 C   0  0
   10.5528    8.7298    0.0000 O   0  0
    9.2870    9.4606    0.0000 C   0  0
    9.2870    6.4589    0.0000 C   0  0
   10.0178    6.0369    0.0000 C   0  0
    9.2870    6.8082    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  0
 15 27  1  1
  7 28  1  1
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120041

> <Synonyms>
LMFA03120041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120041

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22297

> <Molecular_Formula>
C25H35ClO8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.20204771

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    7.1386    7.2228    0.0000 C   0  0  2  0  0  0
    7.1386    8.0652    0.0000 C   0  0  2  0  0  0
    6.3375    8.3255    0.0000 C   0  0
    5.8423    7.6440    0.0000 C   0  0
    6.3375    6.9625    0.0000 C   0  0
    7.8201    8.5603    0.0000 C   0  0
    8.5496    8.1392    0.0000 C   0  0  1  0  0  0
    7.8201    6.7277    0.0000 C   0  0
    8.5496    7.1489    0.0000 C   0  0
    6.0771    9.1267    0.0000 O   0  0
    9.3919    7.1489    0.0000 C   0  0
   10.1214    6.7277    0.0000 C   0  0
   10.8509    7.1489    0.0000 C   0  0
    6.9206    6.4092    0.0000 O   0  0
    9.2791    8.5603    0.0000 C   0  0  2  0  0  0
   10.0086    8.1392    0.0000 C   0  0
   10.7380    8.5603    0.0000 C   0  0
   11.4675    8.1392    0.0000 C   0  0
   12.1970    8.5603    0.0000 C   0  0
   12.9264    8.1392    0.0000 O   0  0
   12.1970    9.4027    0.0000 O   0  0
   13.6559    8.5603    0.0000 C   0  0
   11.6932    7.1489    0.0000 C   0  0
   12.4226    6.7277    0.0000 C   0  0
   13.1521    7.1489    0.0000 C   0  0
    5.0000    7.6440    0.0000 Cl  0  0
    9.2791    9.4027    0.0000 O   0  0
    8.5496    7.4443    0.0000 O   0  0
    9.7002   10.1321    0.0000 C   0  0
   10.5425   10.1321    0.0000 O   0  0
    9.2791   10.8615    0.0000 C   0  0
    9.2791    7.8654    0.0000 C   0  0
   10.0086    7.4443    0.0000 C   0  0
    9.2791    8.2140    0.0000 O   0  0
    7.5162    5.8136    0.0000 C   0  0
    8.3298    6.0316    0.0000 O   0  0
    7.2982    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 13 23  2  0
 24 23  1  0
 25 24  1  0
  4 26  1  0
 15 27  1  1
  7 28  1  1
 27 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
 14 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120042

> <Synonyms>
LMFA03120042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120042

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(OC(=O)C)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22298

> <Molecular_Formula>
C27H37ClO9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.21261271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    7.1426    5.8151    0.0000 C   0  0  2  0  0  0
    7.1426    6.6590    0.0000 C   0  0  2  0  0  0
    6.3399    6.9199    0.0000 C   0  0
    5.8439    6.2371    0.0000 C   0  0
    6.3399    5.5543    0.0000 C   0  0
    7.8253    7.1551    0.0000 C   0  0
    8.5562    6.7331    0.0000 C   0  0  1  0  0  0
    7.8253    5.3190    0.0000 C   0  0
    8.5562    5.7410    0.0000 C   0  0
    6.0791    7.7225    0.0000 O   0  0
    9.4000    5.7410    0.0000 C   0  0
   10.1308    5.3191    0.0000 C   0  0
   10.8617    5.7410    0.0000 C   0  0
    6.9241    5.0000    0.0000 O   0  0
    9.2870    7.1551    0.0000 C   0  0  2  0  0  0
   10.0178    6.7331    0.0000 C   0  0
   10.7486    7.1551    0.0000 C   0  0
   11.4794    6.7331    0.0000 C   0  0
   12.2102    7.1551    0.0000 C   0  0
   12.9410    6.7331    0.0000 O   0  0
   12.2102    7.9989    0.0000 O   0  0
   13.6718    7.1551    0.0000 C   0  0
    5.0000    6.2371    0.0000 Cl  0  0
    9.2870    7.9989    0.0000 O   0  0
    8.5562    6.0369    0.0000 O   0  0
    9.7088    8.7298    0.0000 C   0  0
   10.5527    8.7298    0.0000 O   0  0
    9.2870    9.4606    0.0000 C   0  0
    9.2870    6.4589    0.0000 C   0  0
   10.0178    6.0369    0.0000 C   0  0
    9.2870    6.8082    0.0000 O   0  0
   11.5925    5.3191    0.0000 C   0  0
   12.3233    5.7410    0.0000 C   0  0
   13.0541    5.3191    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 15  7  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
  4 23  1  0
 15 24  1  1
  7 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 32 13  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120043

> <Synonyms>
LMFA03120043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120043

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1C[C@H](OC(=O)C)[C@H](CCCC(=O)OC)OC(=O)C

> <MMDid>
22299

> <Molecular_Formula>
C25H37ClO8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.21769771

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    7.1122    5.8036    0.0000 C   0  0  2  0  0  0
    7.1122    6.6355    0.0000 C   0  0  2  0  0  0
    6.3210    6.8927    0.0000 C   0  0
    5.8319    6.2196    0.0000 C   0  0
    6.3210    5.5464    0.0000 C   0  0
    7.7853    7.1246    0.0000 C   0  0  2  0  0  0
    8.5058    6.7086    0.0000 C   0  0
    7.7853    5.3145    0.0000 C   0  0
    8.5058    5.7305    0.0000 C   0  0
    6.0638    7.6839    0.0000 O   0  0
    9.3377    5.7305    0.0000 C   0  0
   10.0581    5.3146    0.0000 C   0  0
   10.7786    5.7305    0.0000 C   0  0
    6.8969    5.0000    0.0000 O   0  0
   11.6105    5.7305    0.0000 C   0  0
   12.3310    5.3146    0.0000 C   0  0
   13.0514    5.7305    0.0000 C   0  0
    5.0000    6.2196    0.0000 Cl  0  0
    7.7853    7.9565    0.0000 O   0  0
    8.2012    8.6769    0.0000 C   0  0
    7.7853    9.3974    0.0000 C   0  0
    9.0332    8.6769    0.0000 O   0  0
    9.3377    6.7086    0.0000 C   0  0
   10.0581    7.1245    0.0000 C   0  0
   10.7786    6.7086    0.0000 C   0  0
   11.4991    7.1245    0.0000 C   0  0
   12.2195    6.7086    0.0000 C   0  0
   12.9400    7.1245    0.0000 O   0  0
   13.6604    6.7086    0.0000 C   0  0
   12.2195    6.0846    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
 13 15  2  0
 16 15  1  0
 17 16  1  0
  4 18  1  0
  6 19  1  1
 19 20  1  0
 20 21  1  0
 20 22  2  0
  7 23  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 27 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120044

> <Synonyms>
LMFA03120044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120044

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)\C=C/CCCC(=O)OC

> <MMDid>
22300

> <Molecular_Formula>
C23H31ClO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.18091771

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    7.1122    5.8036    0.0000 C   0  0  2  0  0  0
    7.1122    6.6355    0.0000 C   0  0  2  0  0  0
    6.3210    6.8927    0.0000 C   0  0
    5.8319    6.2196    0.0000 C   0  0
    6.3210    5.5464    0.0000 C   0  0
    7.7853    7.1246    0.0000 C   0  0  2  0  0  0
    8.5058    6.7086    0.0000 C   0  0
    7.7853    5.3145    0.0000 C   0  0
    8.5058    5.7305    0.0000 C   0  0
    6.0638    7.6839    0.0000 O   0  0
    9.3377    5.7305    0.0000 C   0  0
   10.0581    5.3146    0.0000 C   0  0
   10.7786    5.7305    0.0000 C   0  0
    6.8969    5.0000    0.0000 O   0  0
    5.0000    6.2196    0.0000 Cl  0  0
    7.7853    7.9565    0.0000 O   0  0
    8.2012    8.6769    0.0000 C   0  0
    7.7853    9.3973    0.0000 C   0  0
    9.0331    8.6769    0.0000 O   0  0
    9.3377    6.7086    0.0000 C   0  0
   10.0581    7.1245    0.0000 C   0  0
   10.7786    6.7086    0.0000 C   0  0
   11.4990    7.1245    0.0000 C   0  0
   12.2195    6.7086    0.0000 C   0  0
   12.9400    7.1245    0.0000 O   0  0
   13.6604    6.7086    0.0000 C   0  0
   12.2195    6.0846    0.0000 O   0  0
   11.4990    5.3146    0.0000 C   0  0
   12.2195    5.7305    0.0000 C   0  0
   12.9400    5.3146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
  1 14  1  6
  4 15  1  0
  6 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 24 27  2  0
 28 13  1  0
 29 28  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA03120045

> <Synonyms>
LMFA03120045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA03120045

> <Canonical_Smiles>
CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)\C=C/CCCC(=O)OC

> <MMDid>
22301

> <Molecular_Formula>
C23H33ClO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.19656771

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    5.0000    5.9592    0.0000 C   0  0
    5.6326    5.0816    0.0000 C   0  0
    6.6628    5.4122    0.0000 C   0  0  1  0  0  0
    6.6628    6.4939    0.0000 C   0  0  1  0  0  0
    5.6326    6.8320    0.0000 C   0  0
    7.4081    5.0408    0.0000 C   0  0
    8.0816    5.3469    0.0000 C   0  0
    7.3625    6.8979    0.0000 C   0  0
    8.0622    6.4939    0.0000 C   0  0
    8.7620    6.8979    0.0000 C   0  0  2  0  0  0
    9.4617    6.4939    0.0000 C   0  0
   10.1614    6.8979    0.0000 C   0  0
    8.7959    5.3469    0.0000 C   0  0
    9.5714    5.0408    0.0000 C   0  0
   10.2653    5.3469    0.0000 C   0  0
   10.9999    5.3469    0.0000 C   0  0
   11.7346    5.0408    0.0000 C   0  0
   12.4897    5.3469    0.0000 C   0  0
   13.2448    5.3469    0.0000 C   0  0
   13.9387    5.0000    0.0000 C   0  0
   14.7142    5.3469    0.0000 C   0  0
   10.9591    6.4694    0.0000 C   0  0
    5.3061    7.4490    0.0000 O   0  0
    8.7620    7.4898    0.0000 O   0  0
   10.9591    5.9740    0.0000 O   0  0
   11.5714    6.8228    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
  5 23  2  0
 10 24  1  1
  3  6  1  1
  4  8  1  1
 22 25  2  0
 22 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000001

> <Synonyms>
LMFA04000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000001

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C[C@H]1C=CC(=O)[C@H]1\C=C\[C@@H](O)CCC(=O)O

> <MMDid>
22302

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   20.7721    6.0430    0.0000 C   0  0
   21.5174    5.6127    0.0000 O   0  0
   20.7721    6.7321    0.0000 O   0  0
   20.0214    5.6127    0.0000 C   0  0
   19.2703    6.0429    0.0000 C   0  0
   18.5192    5.6127    0.0000 C   0  0  1  0  0  0
   17.7681    6.0429    0.0000 C   0  0
   17.0171    5.6127    0.0000 C   0  0
   16.2660    6.0429    0.0000 C   0  0
   15.5150    5.6127    0.0000 C   0  0
   14.7639    6.0429    0.0000 C   0  0
   14.0128    5.6127    0.0000 C   0  0
   13.2618    6.0429    0.0000 C   0  0
   12.5107    5.6127    0.0000 C   0  0
   11.7596    6.0429    0.0000 C   0  0
   11.0086    5.6127    0.0000 C   0  0
   10.2575    6.0429    0.0000 C   0  0
    9.5064    5.6127    0.0000 C   0  0
    8.7553    6.0429    0.0000 C   0  0  2  0  0  0
    8.0042    5.6127    0.0000 C   0  0
    7.2532    6.0429    0.0000 C   0  0
    6.5021    6.0429    0.0000 C   0  0
    5.7511    5.6127    0.0000 C   0  0
    5.0000    6.0429    0.0000 C   0  0
   18.5192    5.0000    0.0000 O   0  0
   14.0128    5.0000    0.0000 O   0  0
    8.7553    6.6555    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  6 25  1  6
 12 26  1  0
 19 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000008

> <Synonyms>
LMFA04000008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000008

> <Canonical_Smiles>
CC\C=C/C[C@H](O)C\C=C\C=C\C\C(=C\C=C\C=C\[C@@H](O)CCC(=O)O)\O

> <MMDid>
22303

> <Molecular_Formula>
C22H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.224975

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   20.8568    6.0486    0.0000 C   0  0
   21.6060    5.6159    0.0000 O   0  0
   20.8568    6.7414    0.0000 O   0  0
   20.1020    5.6159    0.0000 C   0  0
   19.3469    6.0485    0.0000 C   0  0
   18.5918    5.6159    0.0000 C   0  0  1  0  0  0
   17.8367    6.0485    0.0000 C   0  0
   17.0816    5.6159    0.0000 C   0  0
   16.3265    6.0485    0.0000 C   0  0
   15.5714    5.6159    0.0000 C   0  0
   14.8163    6.0485    0.0000 C   0  0
   14.0612    5.6159    0.0000 C   0  0
   13.3061    6.0485    0.0000 C   0  0
   12.5510    5.6159    0.0000 C   0  0
   11.7959    6.0485    0.0000 C   0  0
   11.0408    5.6159    0.0000 C   0  0
   10.2857    6.0485    0.0000 C   0  0
    9.5306    6.0485    0.0000 C   0  0
    8.7755    5.6159    0.0000 C   0  0  2  0  0  0
    8.0204    6.0485    0.0000 C   0  0
    7.2653    5.6159    0.0000 C   0  0
    6.5102    5.6159    0.0000 C   0  0
    5.7551    6.0485    0.0000 C   0  0
    5.0000    5.6159    0.0000 C   0  0
   18.5918    5.0000    0.0000 O   0  0
   17.8367    6.6643    0.0000 O   0  0
    8.7755    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  6 25  1  6
  7 26  1  0
 19 27  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000009

> <Synonyms>
LMFA04000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000009

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C/C=C/C\C=C\C=C\C=C\C(O)[C@@H](O)CCC(=O)O

> <MMDid>
22304

> <Molecular_Formula>
C22H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.224975

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7983    5.4311    0.0000 C   0  0
   21.5448    5.0000    0.0000 O   0  0
   20.7983    6.1214    0.0000 O   0  0
   20.0463    5.0000    0.0000 C   0  0
   19.2940    5.4310    0.0000 C   0  0
   18.5417    5.0000    0.0000 C   0  0
   17.7894    5.0000    0.0000 C   0  0
   17.0371    5.4310    0.0000 C   0  0
   16.2847    5.0000    0.0000 C   0  0
   15.5325    5.0000    0.0000 C   0  0
   14.7801    5.4310    0.0000 C   0  0
   14.0278    5.0000    0.0000 C   0  0
   13.2755    5.0000    0.0000 C   0  0
   12.5232    5.4310    0.0000 C   0  0
   11.7709    5.0000    0.0000 C   0  0
   11.0185    5.0000    0.0000 C   0  0
   10.2662    5.4310    0.0000 C   0  0
    9.5139    5.0000    0.0000 C   0  0
    8.7616    5.4310    0.0000 C   0  0  2  0  0  0
    8.0092    5.0000    0.0000 C   0  0
    7.2570    5.4310    0.0000 C   0  0
    6.5046    5.4310    0.0000 C   0  0
    5.7523    5.0000    0.0000 C   0  0
    5.0000    5.4310    0.0000 C   0  0
    8.7616    6.0446    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 19 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000012

> <Synonyms>
LMFA04000012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000012

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22305

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   20.9994    6.0581    0.0000 C   0  0
   21.7554    5.6215    0.0000 O   0  0
   20.9994    6.7571    0.0000 O   0  0
   20.2378    5.6215    0.0000 C   0  0
   19.4760    6.0580    0.0000 C   0  0
   18.7140    5.6215    0.0000 C   0  0
   17.9521    5.6215    0.0000 C   0  0
   17.1903    6.0580    0.0000 C   0  0
   16.4284    5.6215    0.0000 C   0  0
   15.6665    5.6215    0.0000 C   0  0
   14.9046    6.0580    0.0000 C   0  0
   14.1427    5.6215    0.0000 C   0  0
   13.3808    6.0580    0.0000 C   0  0
   12.6189    5.6215    0.0000 C   0  0
   11.8571    6.0580    0.0000 C   0  0
   11.0951    6.0580    0.0000 C   0  0
   10.3332    5.6215    0.0000 C   0  0
    9.5714    6.0580    0.0000 C   0  0
    8.8095    5.6215    0.0000 C   0  0  2  0  0  0
    8.0475    6.0580    0.0000 C   0  0
    7.2857    5.6215    0.0000 C   0  0
    6.5238    5.6215    0.0000 C   0  0
    5.7619    6.0580    0.0000 C   0  0
    5.0000    5.6215    0.0000 C   0  0
   16.0474    5.1058    0.0000 O   0  0
    8.8095    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
 10 25  1  0
 19 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000013

> <Synonyms>
LMFA04000013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000013

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C1OC1C\C=C/CCC(=O)O

> <MMDid>
22306

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   20.9317    5.4347    0.0000 C   0  0
   21.6845    5.0000    0.0000 O   0  0
   20.9317    6.1309    0.0000 O   0  0
   20.1734    5.0000    0.0000 C   0  0
   19.4147    5.4347    0.0000 C   0  0
   18.6560    5.0000    0.0000 C   0  0
   17.8973    5.0000    0.0000 C   0  0
   17.1387    5.4347    0.0000 C   0  0
   16.3800    5.0000    0.0000 C   0  0
   15.6214    5.0000    0.0000 C   0  0
   14.8627    5.4347    0.0000 C   0  0
   14.1040    5.0000    0.0000 C   0  0
   13.3454    5.0000    0.0000 C   0  0
   12.5867    5.4347    0.0000 C   0  0
   11.8281    5.0000    0.0000 C   0  0
   11.0694    5.4347    0.0000 C   0  0
   10.3107    5.0000    0.0000 C   0  0
    9.5520    5.4347    0.0000 C   0  0
    8.7933    5.4347    0.0000 C   0  0
    8.0346    5.0000    0.0000 C   0  0
    7.2760    5.4347    0.0000 C   0  0
    6.5173    5.4347    0.0000 C   0  0
    5.7587    5.0000    0.0000 C   0  0
    5.0000    5.4347    0.0000 C   0  0
    9.1727    5.9480    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
 19 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000014

> <Synonyms>
LMFA04000014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000014

> <Canonical_Smiles>
CC\C=C/CC1OC1\C=C\C=C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22307

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7984    6.0448    0.0000 C   0  0
   21.5449    5.6137    0.0000 O   0  0
   20.7984    6.7350    0.0000 O   0  0
   20.0464    5.6137    0.0000 C   0  0
   19.2941    6.0447    0.0000 C   0  0
   18.5418    5.6137    0.0000 C   0  0
   17.7895    6.0447    0.0000 C   0  0
   17.0371    5.6137    0.0000 C   0  0
   16.2848    6.0447    0.0000 C   0  0
   15.5325    6.0447    0.0000 C   0  0
   14.7802    5.6137    0.0000 C   0  0
   14.0278    6.0447    0.0000 C   0  0
   13.2755    6.0447    0.0000 C   0  0
   12.5232    5.6137    0.0000 C   0  0
   11.7709    6.0447    0.0000 C   0  0
   11.0186    6.0447    0.0000 C   0  0
   10.2662    5.6137    0.0000 C   0  0
    9.5139    6.0447    0.0000 C   0  0
    8.7616    6.0447    0.0000 C   0  0
    8.0093    5.6137    0.0000 C   0  0
    7.2570    6.0447    0.0000 C   0  0
    6.5046    6.0447    0.0000 C   0  0
    5.7523    5.6137    0.0000 C   0  0
    5.0000    6.0447    0.0000 C   0  0
   18.5418    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000024

> <Synonyms>
LMFA04000024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000024

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCC(=O)O

> <MMDid>
22308

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7984    6.0448    0.0000 C   0  0
   21.5449    5.6137    0.0000 O   0  0
   20.7984    6.7350    0.0000 O   0  0
   20.0464    5.6137    0.0000 C   0  0
   19.2941    6.0447    0.0000 C   0  0
   18.5418    5.6137    0.0000 C   0  0
   17.7895    5.6137    0.0000 C   0  0
   17.0371    6.0447    0.0000 C   0  0
   16.2848    5.6137    0.0000 C   0  0
   15.5325    6.0447    0.0000 C   0  0
   14.7802    5.6137    0.0000 C   0  0
   14.0278    6.0447    0.0000 C   0  0
   13.2755    6.0447    0.0000 C   0  0
   12.5232    5.6137    0.0000 C   0  0
   11.7709    6.0447    0.0000 C   0  0
   11.0186    6.0447    0.0000 C   0  0
   10.2662    5.6137    0.0000 C   0  0
    9.5139    6.0447    0.0000 C   0  0
    8.7616    6.0447    0.0000 C   0  0
    8.0093    5.6137    0.0000 C   0  0
    7.2570    6.0447    0.0000 C   0  0
    6.5046    6.0447    0.0000 C   0  0
    5.7523    5.6137    0.0000 C   0  0
    5.0000    6.0447    0.0000 C   0  0
   16.2848    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000025

> <Synonyms>
LMFA04000025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000025

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCC(=O)O

> <MMDid>
22309

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7985    5.4311    0.0000 C   0  0
   21.5450    5.0000    0.0000 O   0  0
   20.7985    6.1214    0.0000 O   0  0
   20.0465    5.0000    0.0000 C   0  0
   19.2942    5.4310    0.0000 C   0  0
   18.5418    5.0000    0.0000 C   0  0
   17.7895    5.0000    0.0000 C   0  0
   17.0372    5.4310    0.0000 C   0  0
   16.2849    5.0000    0.0000 C   0  0
   15.5325    5.4310    0.0000 C   0  0
   14.7802    5.0000    0.0000 C   0  0
   14.0279    5.4310    0.0000 C   0  0
   13.2756    5.4310    0.0000 C   0  0
   12.5232    5.0000    0.0000 C   0  0
   11.7709    5.4310    0.0000 C   0  0
   11.0186    5.4310    0.0000 C   0  0
   10.2663    5.0000    0.0000 C   0  0
    9.5139    5.4310    0.0000 C   0  0
    8.7616    5.4310    0.0000 C   0  0
    8.0093    5.0000    0.0000 C   0  0
    7.2570    5.4310    0.0000 C   0  0
    6.5047    5.4310    0.0000 C   0  0
    5.7523    5.0000    0.0000 C   0  0
    5.0000    5.4310    0.0000 C   0  0
   15.5325    6.0446    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000026

> <Synonyms>
LMFA04000026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000026

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC(=O)O

> <MMDid>
22310

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7984    6.0448    0.0000 C   0  0
   21.5449    5.6137    0.0000 O   0  0
   20.7984    6.7350    0.0000 O   0  0
   20.0464    5.6137    0.0000 C   0  0
   19.2941    6.0447    0.0000 C   0  0
   18.5418    5.6137    0.0000 C   0  0
   17.7895    5.6137    0.0000 C   0  0
   17.0371    6.0447    0.0000 C   0  0
   16.2848    5.6137    0.0000 C   0  0
   15.5325    5.6137    0.0000 C   0  0
   14.7802    6.0447    0.0000 C   0  0
   14.0278    5.6137    0.0000 C   0  0
   13.2755    6.0447    0.0000 C   0  0
   12.5232    5.6137    0.0000 C   0  0
   11.7709    6.0447    0.0000 C   0  0
   11.0186    6.0447    0.0000 C   0  0
   10.2662    5.6137    0.0000 C   0  0
    9.5139    6.0447    0.0000 C   0  0
    8.7616    6.0447    0.0000 C   0  0
    8.0093    5.6137    0.0000 C   0  0
    7.2570    6.0447    0.0000 C   0  0
    6.5046    6.0447    0.0000 C   0  0
    5.7523    5.6137    0.0000 C   0  0
    5.0000    6.0447    0.0000 C   0  0
   14.0278    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000027

> <Synonyms>
LMFA04000027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000027

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22311

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   21.2119    5.0000    0.0000 O   0  0
   20.4805    5.4225    0.0000 C   0  0
   19.7436    5.0000    0.0000 C   0  0
   19.0063    5.4224    0.0000 C   0  0
   18.2692    5.0000    0.0000 C   0  0
   17.5320    5.0000    0.0000 C   0  0
   16.7949    5.4224    0.0000 C   0  0
   16.0578    5.0000    0.0000 C   0  0
   15.3205    5.0000    0.0000 C   0  0
   14.5834    5.4224    0.0000 C   0  0
   13.8462    5.0000    0.0000 C   0  0
   13.1091    5.4224    0.0000 C   0  0
   12.3717    5.0000    0.0000 C   0  0
   11.6346    5.4224    0.0000 C   0  0
   10.8975    5.4224    0.0000 C   0  0
   10.1603    5.0000    0.0000 C   0  0
    9.4231    5.4224    0.0000 C   0  0
    8.6859    5.4224    0.0000 C   0  0
    7.9488    5.0000    0.0000 C   0  0
    7.2116    5.4224    0.0000 C   0  0
    6.4744    5.4224    0.0000 C   0  0
    5.7372    5.0000    0.0000 C   0  0
    5.0000    5.4224    0.0000 C   0  0
   13.0986    6.2769    0.0000 O   0  0
   20.4914    6.2434    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
  2 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000028

> <Synonyms>
LMFA04000028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000028

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22312

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7984    6.0448    0.0000 C   0  0
   21.5449    5.6137    0.0000 O   0  0
   20.7984    6.7350    0.0000 O   0  0
   20.0464    5.6137    0.0000 C   0  0
   19.2941    6.0447    0.0000 C   0  0
   18.5418    5.6137    0.0000 C   0  0
   17.7895    5.6137    0.0000 C   0  0
   17.0371    6.0447    0.0000 C   0  0
   16.2848    5.6137    0.0000 C   0  0
   15.5325    5.6137    0.0000 C   0  0
   14.7802    6.0447    0.0000 C   0  0
   14.0278    5.6137    0.0000 C   0  0
   13.2755    5.6137    0.0000 C   0  0
   12.5232    6.0447    0.0000 C   0  0
   11.7709    5.6137    0.0000 C   0  0
   11.0186    6.0447    0.0000 C   0  0
   10.2662    5.6137    0.0000 C   0  0
    9.5139    6.0447    0.0000 C   0  0
    8.7616    6.0447    0.0000 C   0  0
    8.0093    5.6137    0.0000 C   0  0
    7.2570    6.0447    0.0000 C   0  0
    6.5046    6.0447    0.0000 C   0  0
    5.7523    5.6137    0.0000 C   0  0
    5.0000    6.0447    0.0000 C   0  0
   11.7709    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000029

> <Synonyms>
LMFA04000029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000029

> <Canonical_Smiles>
CC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22313

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7985    5.4311    0.0000 C   0  0
   21.5450    5.0000    0.0000 O   0  0
   20.7985    6.1214    0.0000 O   0  0
   20.0465    5.0000    0.0000 C   0  0
   19.2942    5.4310    0.0000 C   0  0
   18.5418    5.0000    0.0000 C   0  0
   17.7895    5.0000    0.0000 C   0  0
   17.0372    5.4310    0.0000 C   0  0
   16.2849    5.0000    0.0000 C   0  0
   15.5325    5.0000    0.0000 C   0  0
   14.7802    5.4310    0.0000 C   0  0
   14.0279    5.0000    0.0000 C   0  0
   13.2756    5.0000    0.0000 C   0  0
   12.5232    5.4310    0.0000 C   0  0
   11.7709    5.0000    0.0000 C   0  0
   11.0186    5.4310    0.0000 C   0  0
   10.2663    5.0000    0.0000 C   0  0
    9.5139    5.4310    0.0000 C   0  0
    8.7616    5.4310    0.0000 C   0  0
    8.0093    5.0000    0.0000 C   0  0
    7.2570    5.4310    0.0000 C   0  0
    6.5047    5.4310    0.0000 C   0  0
    5.7523    5.0000    0.0000 C   0  0
    5.0000    5.4310    0.0000 C   0  0
   11.0186    6.0446    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000030

> <Synonyms>
LMFA04000030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000030

> <Canonical_Smiles>
CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22314

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7984    6.0448    0.0000 C   0  0
   21.5449    5.6137    0.0000 O   0  0
   20.7984    6.7350    0.0000 O   0  0
   20.0464    5.6137    0.0000 C   0  0
   19.2941    6.0447    0.0000 C   0  0
   18.5418    5.6137    0.0000 C   0  0
   17.7895    5.6137    0.0000 C   0  0
   17.0371    6.0447    0.0000 C   0  0
   16.2848    5.6137    0.0000 C   0  0
   15.5325    5.6137    0.0000 C   0  0
   14.7802    6.0447    0.0000 C   0  0
   14.0278    5.6137    0.0000 C   0  0
   13.2755    5.6137    0.0000 C   0  0
   12.5232    6.0447    0.0000 C   0  0
   11.7709    5.6137    0.0000 C   0  0
   11.0186    5.6137    0.0000 C   0  0
   10.2662    6.0447    0.0000 C   0  0
    9.5139    5.6137    0.0000 C   0  0
    8.7616    6.0447    0.0000 C   0  0
    8.0093    5.6137    0.0000 C   0  0
    7.2570    6.0447    0.0000 C   0  0
    6.5046    6.0447    0.0000 C   0  0
    5.7523    5.6137    0.0000 C   0  0
    5.0000    6.0447    0.0000 C   0  0
    9.5139    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000031

> <Synonyms>
LMFA04000031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000031

> <Canonical_Smiles>
CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22315

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7985    5.4311    0.0000 C   0  0
   21.5450    5.0000    0.0000 O   0  0
   20.7985    6.1214    0.0000 O   0  0
   20.0465    5.0000    0.0000 C   0  0
   19.2942    5.4310    0.0000 C   0  0
   18.5418    5.0000    0.0000 C   0  0
   17.7895    5.0000    0.0000 C   0  0
   17.0372    5.4310    0.0000 C   0  0
   16.2849    5.0000    0.0000 C   0  0
   15.5325    5.0000    0.0000 C   0  0
   14.7802    5.4310    0.0000 C   0  0
   14.0279    5.0000    0.0000 C   0  0
   13.2756    5.0000    0.0000 C   0  0
   12.5232    5.4310    0.0000 C   0  0
   11.7709    5.0000    0.0000 C   0  0
   11.0186    5.0000    0.0000 C   0  0
   10.2663    5.4310    0.0000 C   0  0
    9.5139    5.0000    0.0000 C   0  0
    8.7616    5.4310    0.0000 C   0  0
    8.0093    5.0000    0.0000 C   0  0
    7.2570    5.4310    0.0000 C   0  0
    6.5047    5.4310    0.0000 C   0  0
    5.7523    5.0000    0.0000 C   0  0
    5.0000    5.4310    0.0000 C   0  0
    8.7616    6.0446    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000032

> <Synonyms>
LMFA04000032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000032

> <Canonical_Smiles>
CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22316

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7985    5.4311    0.0000 C   0  0
   21.5450    5.0000    0.0000 O   0  0
   20.7985    6.1214    0.0000 O   0  0
   20.0465    5.0000    0.0000 C   0  0
   19.2942    5.4310    0.0000 C   0  0
   18.5418    5.0000    0.0000 C   0  0
   17.7895    5.0000    0.0000 C   0  0
   17.0372    5.4310    0.0000 C   0  0
   16.2849    5.0000    0.0000 C   0  0
   15.5325    5.0000    0.0000 C   0  0
   14.7802    5.4310    0.0000 C   0  0
   14.0279    5.0000    0.0000 C   0  0
   13.2756    5.0000    0.0000 C   0  0
   12.5232    5.4310    0.0000 C   0  0
   11.7709    5.0000    0.0000 C   0  0
   11.0186    5.0000    0.0000 C   0  0
   10.2663    5.4310    0.0000 C   0  0
    9.5139    5.0000    0.0000 C   0  0
    8.7616    5.0000    0.0000 C   0  0
    8.0093    5.4310    0.0000 C   0  0
    7.2570    5.0000    0.0000 C   0  0
    6.5047    5.4310    0.0000 C   0  0
    5.7523    5.0000    0.0000 C   0  0
    5.0000    5.4310    0.0000 C   0  0
    6.5047    6.0446    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000033

> <Synonyms>
LMFA04000033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000033

> <Canonical_Smiles>
CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22317

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   20.5779    5.9272    0.0000 C   0  0
   21.3140    5.5021    0.0000 O   0  0
   20.5779    6.6078    0.0000 O   0  0
   19.8364    5.5021    0.0000 C   0  0
   19.0946    5.9271    0.0000 C   0  0
   18.3528    5.5021    0.0000 C   0  0
   17.6110    5.5021    0.0000 C   0  0
   16.8691    5.9271    0.0000 C   0  0
   16.1273    5.5021    0.0000 C   0  0
   15.3855    5.9271    0.0000 C   0  0
   14.6437    5.5021    0.0000 C   0  0
   13.9018    5.9271    0.0000 C   0  0
   13.1600    5.9271    0.0000 C   0  0
   12.4182    5.5021    0.0000 C   0  0
   11.6764    5.9271    0.0000 C   0  0
   10.9346    5.9271    0.0000 C   0  0
   10.1927    5.5021    0.0000 C   0  0
    9.4509    5.9271    0.0000 C   0  0
    8.7091    5.9271    0.0000 C   0  0
    7.9673    5.5021    0.0000 C   0  0
    7.2255    5.9271    0.0000 C   0  0
    6.4836    5.9271    0.0000 C   0  0
    5.7418    5.5021    0.0000 C   0  0
    5.0000    5.9271    0.0000 C   0  0
   15.5503    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
 10 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000034

> <Synonyms>
LMFA04000034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000034

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCC(=O)O

> <MMDid>
22318

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   20.5779    5.9272    0.0000 C   0  0
   21.3140    5.5021    0.0000 O   0  0
   20.5779    6.6078    0.0000 O   0  0
   19.8364    5.5021    0.0000 C   0  0
   19.0946    5.9271    0.0000 C   0  0
   18.3528    5.5021    0.0000 C   0  0
   17.6110    5.5021    0.0000 C   0  0
   16.8691    5.9271    0.0000 C   0  0
   16.1273    5.5021    0.0000 C   0  0
   15.3855    5.5021    0.0000 C   0  0
   14.6437    5.9271    0.0000 C   0  0
   13.9018    5.5021    0.0000 C   0  0
   13.1600    5.9271    0.0000 C   0  0
   12.4182    5.5021    0.0000 C   0  0
   11.6764    5.9271    0.0000 C   0  0
   10.9346    5.9271    0.0000 C   0  0
   10.1927    5.5021    0.0000 C   0  0
    9.4509    5.9271    0.0000 C   0  0
    8.7091    5.9271    0.0000 C   0  0
    7.9673    5.5021    0.0000 C   0  0
    7.2255    5.9271    0.0000 C   0  0
    6.4836    5.9271    0.0000 C   0  0
    5.7418    5.5021    0.0000 C   0  0
    5.0000    5.9271    0.0000 C   0  0
   13.3249    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 13 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000035

> <Synonyms>
LMFA04000035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000035

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22319

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   20.5779    5.9272    0.0000 C   0  0
   21.3140    5.5021    0.0000 O   0  0
   20.5779    6.6078    0.0000 O   0  0
   19.8364    5.5021    0.0000 C   0  0
   19.0946    5.9271    0.0000 C   0  0
   18.3528    5.5021    0.0000 C   0  0
   17.6110    5.5021    0.0000 C   0  0
   16.8691    5.9271    0.0000 C   0  0
   16.1273    5.5021    0.0000 C   0  0
   15.3855    5.5021    0.0000 C   0  0
   14.6437    5.9271    0.0000 C   0  0
   13.9018    5.5021    0.0000 C   0  0
   13.1600    5.5021    0.0000 C   0  0
   12.4182    5.9271    0.0000 C   0  0
   11.6764    5.5021    0.0000 C   0  0
   10.9346    5.9271    0.0000 C   0  0
   10.1927    5.5021    0.0000 C   0  0
    9.4509    5.9271    0.0000 C   0  0
    8.7091    5.9271    0.0000 C   0  0
    7.9673    5.5021    0.0000 C   0  0
    7.2255    5.9271    0.0000 C   0  0
    6.4836    5.9271    0.0000 C   0  0
    5.7418    5.5021    0.0000 C   0  0
    5.0000    5.9271    0.0000 C   0  0
   11.0994    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 16 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000036

> <Synonyms>
LMFA04000036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000036

> <Canonical_Smiles>
CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22320

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   20.5779    5.9272    0.0000 C   0  0
   21.3140    5.5021    0.0000 O   0  0
   20.5779    6.6078    0.0000 O   0  0
   19.8364    5.5021    0.0000 C   0  0
   19.0946    5.9271    0.0000 C   0  0
   18.3528    5.5021    0.0000 C   0  0
   17.6110    5.5021    0.0000 C   0  0
   16.8691    5.9271    0.0000 C   0  0
   16.1273    5.5021    0.0000 C   0  0
   15.3855    5.5021    0.0000 C   0  0
   14.6437    5.9271    0.0000 C   0  0
   13.9018    5.5021    0.0000 C   0  0
   13.1600    5.5021    0.0000 C   0  0
   12.4182    5.9271    0.0000 C   0  0
   11.6764    5.5021    0.0000 C   0  0
   10.9346    5.5021    0.0000 C   0  0
   10.1927    5.9271    0.0000 C   0  0
    9.4509    5.5021    0.0000 C   0  0
    8.7091    5.9271    0.0000 C   0  0
    7.9673    5.5021    0.0000 C   0  0
    7.2255    5.9271    0.0000 C   0  0
    6.4836    5.9271    0.0000 C   0  0
    5.7418    5.5021    0.0000 C   0  0
    5.0000    5.9271    0.0000 C   0  0
    8.8740    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
 19 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000037

> <Synonyms>
LMFA04000037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000037

> <Canonical_Smiles>
CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22321

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
   20.5779    5.9272    0.0000 C   0  0
   21.3140    5.5021    0.0000 O   0  0
   20.5779    6.6078    0.0000 O   0  0
   19.8364    5.5021    0.0000 C   0  0
   19.0946    5.9271    0.0000 C   0  0
   18.3528    5.5021    0.0000 C   0  0
   17.6110    5.5021    0.0000 C   0  0
   16.8691    5.9271    0.0000 C   0  0
   16.1273    5.5021    0.0000 C   0  0
   15.3855    5.5021    0.0000 C   0  0
   14.6437    5.9271    0.0000 C   0  0
   13.9018    5.5021    0.0000 C   0  0
   13.1600    5.5021    0.0000 C   0  0
   12.4182    5.9271    0.0000 C   0  0
   11.6764    5.5021    0.0000 C   0  0
   10.9346    5.5021    0.0000 C   0  0
   10.1927    5.9271    0.0000 C   0  0
    9.4509    5.5021    0.0000 C   0  0
    8.7091    5.5021    0.0000 C   0  0
    7.9673    5.9271    0.0000 C   0  0
    7.2255    5.5021    0.0000 C   0  0
    6.4836    5.9271    0.0000 C   0  0
    5.7418    5.5021    0.0000 C   0  0
    5.0000    5.9271    0.0000 C   0  0
    6.6485    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000038

> <Synonyms>
LMFA04000038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000038

> <Canonical_Smiles>
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22322

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.9621    6.0556    0.0000 C   0  0
   21.7163    5.6200    0.0000 O   0  0
   20.9621    6.7530    0.0000 O   0  0
   20.2023    5.6200    0.0000 C   0  0
   19.4422    6.0555    0.0000 C   0  0
   18.6820    5.6200    0.0000 C   0  0
   17.9219    5.6200    0.0000 C   0  0
   17.1618    6.0555    0.0000 C   0  0
   16.4017    5.6200    0.0000 C   0  0
   15.6416    6.0555    0.0000 C   0  0
   14.8815    5.6200    0.0000 C   0  0
   14.1214    6.0555    0.0000 C   0  0
   13.3612    6.0555    0.0000 C   0  0
   12.6011    5.6200    0.0000 C   0  0
   11.8410    6.0555    0.0000 C   0  0
   11.0809    6.0555    0.0000 C   0  0
   10.3208    5.6200    0.0000 C   0  0
    9.5607    6.0555    0.0000 C   0  0
    8.8006    6.0555    0.0000 C   0  0
    8.0405    5.6200    0.0000 C   0  0
    7.2803    6.0555    0.0000 C   0  0
    6.5202    6.0555    0.0000 C   0  0
    5.7601    5.6200    0.0000 C   0  0
    5.0000    6.0555    0.0000 C   0  0
   16.4017    5.0000    0.0000 O   0  0
   15.6416    6.6754    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  9 25  1  0
 10 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000039

> <Synonyms>
LMFA04000039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000039

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCC(=O)O

> <MMDid>
22323

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.9623    6.0556    0.0000 C   0  0
   21.7164    5.6200    0.0000 O   0  0
   20.9623    6.7531    0.0000 O   0  0
   20.2025    5.6200    0.0000 C   0  0
   19.4424    6.0555    0.0000 C   0  0
   18.6822    5.6200    0.0000 C   0  0
   17.9221    5.6200    0.0000 C   0  0
   17.1620    6.0555    0.0000 C   0  0
   16.4018    5.6200    0.0000 C   0  0
   15.6417    5.6200    0.0000 C   0  0
   14.8815    6.0555    0.0000 C   0  0
   14.1215    5.6200    0.0000 C   0  0
   13.3613    6.0555    0.0000 C   0  0
   12.6012    5.6200    0.0000 C   0  0
   11.8411    6.0555    0.0000 C   0  0
   11.0809    6.0555    0.0000 C   0  0
   10.3209    5.6200    0.0000 C   0  0
    9.5606    6.0555    0.0000 C   0  0
    8.8006    6.0555    0.0000 C   0  0
    8.0406    5.6200    0.0000 C   0  0
    7.2804    6.0555    0.0000 C   0  0
    6.5203    6.0555    0.0000 C   0  0
    5.7601    5.6200    0.0000 C   0  0
    5.0000    6.0555    0.0000 C   0  0
   14.1215    5.0000    0.0000 O   0  0
   13.3613    6.6754    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 13 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000040

> <Synonyms>
LMFA04000040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000040

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22324

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.9621    6.0556    0.0000 C   0  0
   21.7163    5.6200    0.0000 O   0  0
   20.9621    6.7530    0.0000 O   0  0
   20.2023    5.6200    0.0000 C   0  0
   19.4422    6.0555    0.0000 C   0  0
   18.6820    5.6200    0.0000 C   0  0
   17.9219    5.6200    0.0000 C   0  0
   17.1618    6.0555    0.0000 C   0  0
   16.4017    5.6200    0.0000 C   0  0
   15.6416    5.6200    0.0000 C   0  0
   14.8815    6.0555    0.0000 C   0  0
   14.1214    5.6200    0.0000 C   0  0
   13.3612    5.6200    0.0000 C   0  0
   12.6011    6.0555    0.0000 C   0  0
   11.8410    5.6200    0.0000 C   0  0
   11.0809    6.0555    0.0000 C   0  0
   10.3208    5.6200    0.0000 C   0  0
    9.5607    6.0555    0.0000 C   0  0
    8.8006    6.0555    0.0000 C   0  0
    8.0405    5.6200    0.0000 C   0  0
    7.2803    6.0555    0.0000 C   0  0
    6.5202    6.0555    0.0000 C   0  0
    5.7601    5.6200    0.0000 C   0  0
    5.0000    6.0555    0.0000 C   0  0
   11.8410    5.0000    0.0000 O   0  0
   11.0809    6.6754    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 16 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000041

> <Synonyms>
LMFA04000041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000041

> <Canonical_Smiles>
CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22325

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.9621    6.0556    0.0000 C   0  0
   21.7163    5.6200    0.0000 O   0  0
   20.9621    6.7530    0.0000 O   0  0
   20.2023    5.6200    0.0000 C   0  0
   19.4422    6.0555    0.0000 C   0  0
   18.6820    5.6200    0.0000 C   0  0
   17.9219    5.6200    0.0000 C   0  0
   17.1618    6.0555    0.0000 C   0  0
   16.4017    5.6200    0.0000 C   0  0
   15.6416    5.6200    0.0000 C   0  0
   14.8815    6.0555    0.0000 C   0  0
   14.1214    5.6200    0.0000 C   0  0
   13.3612    5.6200    0.0000 C   0  0
   12.6011    6.0555    0.0000 C   0  0
   11.8410    5.6200    0.0000 C   0  0
   11.0809    5.6200    0.0000 C   0  0
   10.3208    6.0555    0.0000 C   0  0
    9.5607    5.6200    0.0000 C   0  0
    8.8006    6.0555    0.0000 C   0  0
    8.0405    5.6200    0.0000 C   0  0
    7.2803    6.0555    0.0000 C   0  0
    6.5202    6.0555    0.0000 C   0  0
    5.7601    5.6200    0.0000 C   0  0
    5.0000    6.0555    0.0000 C   0  0
    9.5607    5.0000    0.0000 O   0  0
    8.8006    6.6754    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
 19 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000042

> <Synonyms>
LMFA04000042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000042

> <Canonical_Smiles>
CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22326

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.9621    6.0556    0.0000 C   0  0
   21.7163    5.6200    0.0000 O   0  0
   20.9621    6.7530    0.0000 O   0  0
   20.2023    5.6200    0.0000 C   0  0
   19.4422    6.0555    0.0000 C   0  0
   18.6820    5.6200    0.0000 C   0  0
   17.9219    5.6200    0.0000 C   0  0
   17.1618    6.0555    0.0000 C   0  0
   16.4017    5.6200    0.0000 C   0  0
   15.6416    5.6200    0.0000 C   0  0
   14.8815    6.0555    0.0000 C   0  0
   14.1214    5.6200    0.0000 C   0  0
   13.3612    5.6200    0.0000 C   0  0
   12.6011    6.0555    0.0000 C   0  0
   11.8410    5.6200    0.0000 C   0  0
   11.0809    5.6200    0.0000 C   0  0
   10.3208    6.0555    0.0000 C   0  0
    9.5607    5.6200    0.0000 C   0  0
    8.8006    5.6200    0.0000 C   0  0
    8.0405    6.0555    0.0000 C   0  0
    7.2803    5.6200    0.0000 C   0  0
    6.5202    6.0555    0.0000 C   0  0
    5.7601    5.6200    0.0000 C   0  0
    5.0000    6.0555    0.0000 C   0  0
    7.2803    5.0000    0.0000 O   0  0
    6.5202    6.6754    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 22 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000043

> <Synonyms>
LMFA04000043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000043

> <Canonical_Smiles>
CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22327

> <Molecular_Formula>
C22H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.24571

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   20.3931    6.0249    0.0000 C   0  0
   21.1253    5.6020    0.0000 O   0  0
   20.3931    6.7019    0.0000 O   0  0
   19.6553    5.6020    0.0000 C   0  0
   18.9174    6.0248    0.0000 C   0  0
   18.1793    5.6020    0.0000 C   0  0
   17.4413    5.6020    0.0000 C   0  0
   16.7034    6.0248    0.0000 C   0  0
   15.9654    5.6020    0.0000 C   0  0
   15.2273    5.6020    0.0000 C   0  0
   14.4893    6.0248    0.0000 C   0  0
   13.7513    5.6020    0.0000 C   0  0  2  0  0  0
   13.0133    6.0248    0.0000 C   0  0
   12.2753    5.6020    0.0000 C   0  0
   11.5373    6.0248    0.0000 C   0  0
   10.7993    5.6020    0.0000 C   0  0
   10.0613    6.0248    0.0000 C   0  0
    9.2821    5.6217    0.0000 C   0  0
    8.4907    6.1187    0.0000 C   0  0  2  0  0  0
    7.6626    5.6217    0.0000 C   0  0
    6.9633    6.1187    0.0000 C   0  0
    6.2271    6.1187    0.0000 C   0  0
    5.6014    5.6217    0.0000 C   0  0
   13.7513    5.0000    0.0000 O   0  0
    8.4355    6.9139    0.0000 O   0  0
    5.0000    6.2231    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 12 24  1  1
 23 26  1  0
 19 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000045

> <Synonyms>
LMFA04000045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000045

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@H](O)C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22328

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.2710    6.3113    0.0000 C   0  0  2  0  0  0
    6.2710    7.1371    0.0000 C   0  0  2  0  0  0
    5.4854    7.3924    0.0000 C   0  0  2  0  0  0
    5.0000    6.7242    0.0000 C   0  0
    5.4854    6.0561    0.0000 C   0  0  1  0  0  0
    6.9390    7.6226    0.0000 C   0  0
    7.6542    7.2097    0.0000 C   0  0
    6.9390    5.8259    0.0000 C   0  0
    7.6542    6.2388    0.0000 C   0  0
    8.3694    5.8259    0.0000 C   0  0  2  0  0  0
    9.0846    6.2388    0.0000 C   0  0
    9.7998    5.8259    0.0000 C   0  0
    5.2303    8.1778    0.0000 O   0  0
    8.3694    5.0000    0.0000 O   0  0
    8.4801    7.2097    0.0000 C   0  0
    9.1952    7.6226    0.0000 C   0  0
    9.9105    7.2097    0.0000 C   0  0
   10.6258    7.6226    0.0000 C   0  0
   11.3409    7.2097    0.0000 O   0  0
   10.6258    5.8259    0.0000 C   0  0
   11.3409    6.2388    0.0000 C   0  0
   12.0562    5.8259    0.0000 C   0  0
    5.2303    5.2707    0.0000 O   0  0
   12.9280    5.8259    0.0000 C   0  0
   13.6761    6.2577    0.0000 C   0  0
   14.4241    5.8259    0.0000 C   0  0
   10.6258    8.3037    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  6  7  1  0
  1  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  6
 10 14  1  6
  7 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 18 19  1  0
 12 20  2  0
 21 20  1  0
 22 21  1  0
  5 23  1  6
 22 24  2  0
 24 25  1  0
 25 26  1  0
 18 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000046

> <Synonyms>
LMFA04000046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000046

> <Canonical_Smiles>
CC\C=C/C\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCC(=O)O

> <MMDid>
22329

> <Molecular_Formula>
C22H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.240625

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   12.8372    9.8686    0.0000 C   0  0
   13.5590   10.2853    0.0000 O   0  0
   12.8372    9.0351    0.0000 O   0  0
   12.1103   10.2853    0.0000 C   0  0
   11.3829    9.8686    0.0000 C   0  0
   10.6556   10.2853    0.0000 C   0  0
    9.9282   10.2853    0.0000 C   0  0
    9.2008    9.8686    0.0000 C   0  0
    8.4735   10.2853    0.0000 C   0  0
    7.7462   10.2853    0.0000 C   0  0
    7.0187    9.8686    0.0000 C   0  0
    6.2914   10.2853    0.0000 C   0  0  1  0  0  0
    5.5640    9.8686    0.0000 C   0  0
    5.5911    8.9720    0.0000 C   0  0
    5.0008    8.5599    0.0000 C   0  0
    5.0000    7.6982    0.0000 C   0  0
    5.6724    7.2253    0.0000 C   0  0
    5.6609    6.3870    0.0000 C   0  0
    6.3850    5.8333    0.0000 C   0  0  2  0  0  0
    7.1134    6.2483    0.0000 C   0  0
    7.8397    5.8298    0.0000 C   0  0
    8.5671    5.8281    0.0000 C   0  0
    9.2954    6.2431    0.0000 C   0  0
   10.0218    5.8246    0.0000 C   0  0
    6.2914   11.1186    0.0000 O   0  0
    6.3830    5.0000    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 12 25  1  1
 19 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA04000047

> <Synonyms>
LMFA04000047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA04000047

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC(=O)O

> <MMDid>
22330

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   10.0012    5.4126    0.0000 C   0  0
   11.4303    5.4126    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4126    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   14.2883    5.4126    0.0000 C   0  0
   15.0029    5.0000    0.0000 C   0  0
   15.7174    5.4126    0.0000 C   0  0
   16.4319    5.0000    0.0000 O   0  0
    8.5723    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   11.4303    6.2374    0.0000 O   0  0
   12.1447    6.6499    0.0000 C   0  0
   14.2883    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12  1  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
  4 18  1  0
 18 19  1  0
  8 20  1  0
 12 21  1  0
 16 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000004

> <Synonyms>
LMFA05000004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000004

> <Canonical_Smiles>
CO\C(=C/CC\C(=C\CO)\C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
22331

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   14.7302    5.8250    0.0000 C   0  0
   13.9052    5.8250    0.0000 C   0  0
   13.0802    5.8250    0.0000 C   0  0
   12.2552    5.8250    0.0000 C   0  0
   15.5552    5.8250    0.0000 C   0  0
   11.4302    5.8250    0.0000 C   0  0
   16.2697    6.2375    0.0000 C   0  0
   16.9842    5.8250    0.0000 C   0  0
   15.5552    5.0000    0.0000 O   0  0
   11.4302    5.0000    0.0000 O   0  0
   10.7158    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
    8.5724    5.8250    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  1  5  1  0
  4  6  1  0
  7  5  1  0
  8  7  2  0
  5  9  1  0
  6 10  1  0
 11  6  1  0
 12 11  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000005

> <Synonyms>
LMFA05000005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000005

> <Canonical_Smiles>
CCCCCCC\C=C\C(O)C#CC#CC(O)C=C

> <MMDid>
22332

> <Molecular_Formula>
C17H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.17763

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.3972    5.0000    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   10.1116    5.4125    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1132    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 O   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.9683    5.0000    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  2  0
 13 12  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000007

> <Synonyms>
LMFA05000007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000007

> <Canonical_Smiles>
CCC\C=C/C=C/CCCCCCCCCO

> <MMDid>
22333

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.8249    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000009

> <Synonyms>
LMFA05000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000009

> <Canonical_Smiles>
CCC(C)CCCCCCCCCCCCCO

> <MMDid>
22334

> <Molecular_Formula>
C17H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.276615

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    8.5722    5.8249    0.0000 C   0  0
   10.0012    5.8249    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.7157    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0
   12.1447    6.2374    0.0000 C   0  0
   12.8592    5.8249    0.0000 C   0  0
   13.5737    6.2374    0.0000 C   0  0
   14.2882    5.8249    0.0000 C   0  0
   15.0027    6.2374    0.0000 C   0  0
   15.7172    5.8249    0.0000 O   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000010

> <Synonyms>
LMFA05000010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000010

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCO

> <MMDid>
22335

> <Molecular_Formula>
C16H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.260965

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   13.0802    5.8249    0.0000 C   0  0
   14.5092    5.8249    0.0000 C   0  0
   13.7947    6.2374    0.0000 C   0  0
   15.2237    6.2374    0.0000 C   0  0
   15.9382    5.8249    0.0000 C   0  0
   16.6528    6.2374    0.0000 C   0  0
   17.3673    5.8249    0.0000 C   0  0
   18.0818    6.2374    0.0000 C   0  0
   18.7964    5.8249    0.0000 C   0  0
   19.5109    6.2374    0.0000 C   0  0
   20.2254    5.8249    0.0000 O   0  0
   12.3657    6.2374    0.0000 C   0  0
   11.6512    5.8249    0.0000 C   0  0
   10.8262    5.8249    0.0000 C   0  0
   10.1118    6.2374    0.0000 C   0  0
    9.3973    5.8249    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   18.7964    5.0000    0.0000 O   0  0
   20.9398    6.2374    0.0000 C   0  0
   21.6542    5.8249    0.0000 C   0  0
   20.9398    7.0623    0.0000 O   0  0
   17.3673    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 13 14  2  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  9 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  2  0
  7 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000011

> <Synonyms>
LMFA05000011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000011

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(O)COC(=O)C

> <MMDid>
22336

> <Molecular_Formula>
C23H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.29266

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0  1  0  0  0
    6.4290    6.2374    0.0000 C   0  0  2  0  0  0
    7.8579    6.2374    0.0000 C   0  0  2  0  0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0015    5.8249    0.0000 C   0  0  1  0  0  0
   10.7159    6.2374    0.0000 C   0  0  2  0  0  0
   11.4304    5.8249    0.0000 C   0  0  1  0  0  0
   12.1449    6.2374    0.0000 C   0  0
   12.8594    5.8249    0.0000 O   0  0
    5.0000    6.2374    0.0000 C   0  0
   11.4304    5.0000    0.0000 O   0  0
    6.4290    7.0623    0.0000 O   0  0
   10.0015    6.6499    0.0000 O   0  0
    7.1434    6.6499    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  2  0
  9 13  1  1
  3 14  1  1
  7 15  1  1
  8 15  1  1
  2 16  1  1
  4 16  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000013

> <Synonyms>
LMFA05000013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000013

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1O[C@H]1\C=C\[C@@H]2O[C@H]2[C@H](O)C=C

> <MMDid>
22337

> <Molecular_Formula>
C11H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.099775

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   16.3803    5.4125    0.0000 C   0  0
   15.5553    5.4125    0.0000 C   0  0
   14.7303    5.4125    0.0000 C   0  0
   13.9053    5.4125    0.0000 C   0  0
   13.0803    5.4125    0.0000 C   0  0
   12.2553    5.4125    0.0000 C   0  0
   17.2053    5.4125    0.0000 C   0  0
   17.9198    5.0000    0.0000 O   0  0
   11.4303    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 O   0  0
    5.7145    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
   10.7158    5.8250    0.0000 O   0  0
    9.2868    5.8250    0.0000 O   0  0
    5.7145    6.2374    0.0000 O   0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  8  7  1  0
  6  9  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 10 19  1  0
 19  9  1  0
 12 20  1  0
 20 11  1  0
 17 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000014

> <Synonyms>
LMFA05000014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000014

> <Canonical_Smiles>
CC(=O)OC\C=C\C1OC1C2OC2C#CC#CC#CCO

> <MMDid>
22338

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.1433    7.2538    0.0000 C   0  0
    8.5723    7.2538    0.0000 C   0  0
    7.8578    7.6663    0.0000 C   0  0
    9.2868    7.6663    0.0000 C   0  0
   10.0013    7.2538    0.0000 C   0  0
   10.7158    7.6663    0.0000 C   0  0
   11.4303    7.2538    0.0000 C   0  0
   12.1448    7.6663    0.0000 C   0  0
   12.8593    7.2538    0.0000 C   0  0
   13.5737    7.6663    0.0000 C   0  0
   14.2883    7.2538    0.0000 O   0  0
    6.4289    7.6663    0.0000 C   0  0
    5.7144    7.2538    0.0000 C   0  0
    5.0000    7.6663    0.0000 C   0  0
    7.1433    6.4289    0.0000 C   0  0
    7.5558    5.7144    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
  1 15  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000015

> <Synonyms>
LMFA05000015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000015

> <Canonical_Smiles>
CCCC(=CCC\C=C\CCCCO)CCC

> <MMDid>
22339

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   14.0158    5.4125    0.0000 C   0  0
   13.1908    5.4125    0.0000 C   0  0
   12.3658    5.4125    0.0000 C   0  0
   11.5408    5.4125    0.0000 C   0  0
   14.8408    5.4125    0.0000 C   0  0
   15.5552    5.0000    0.0000 O   0  0
   10.7158    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  1  5  1  0
  6  5  1  0
  4  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000016

> <Synonyms>
LMFA05000016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000016

> <Canonical_Smiles>
OCC#CC#CCCCCCCCC=C

> <MMDid>
22340

> <Molecular_Formula>
C14H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.151415

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    5.7144    5.7144    0.0000 C   0  0
    7.1434    5.7144    0.0000 C   0  0
    6.4289    6.1269    0.0000 C   0  0
    7.8579    6.1269    0.0000 C   0  0
    8.5724    5.7144    0.0000 C   0  0
    9.2869    6.1269    0.0000 C   0  0
   10.0014    5.7144    0.0000 C   0  0
   10.7159    6.1269    0.0000 C   0  0
   11.4304    5.7144    0.0000 C   0  0
   12.1449    6.1269    0.0000 C   0  0
   12.8594    5.7144    0.0000 O   0  0
    5.0000    6.1269    0.0000 O   0  0
   11.0179    5.0000    0.0000 C   0  0
   11.8429    5.0000    0.0000 C   0  0
    5.3020    5.0000    0.0000 C   0  0
    6.1269    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
  9 13  1  0
  9 14  1  0
  1 15  1  0
  1 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000017

> <Synonyms>
LMFA05000017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000017

> <Canonical_Smiles>
CC(C)(O)CCCCCCCC(C)(C)CO

> <MMDid>
22341

> <Molecular_Formula>
C14H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.22458

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0  2  0  0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4304    5.4125    0.0000 C   0  0
   12.1449    5.0000    0.0000 O   0  0
   10.0014    6.2374    0.0000 O   0  0
    8.5724    6.2374    0.0000 O   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  8 12  1  1
  6 13  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000018

> <Synonyms>
LMFA05000018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000018

> <Canonical_Smiles>
C\C=C\CCC(=O)C[C@@H](O)CCO

> <MMDid>
22342

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   15.6658    5.8249    0.0000 C   0  0
   16.3803    6.2374    0.0000 C   0  0
   17.0948    5.8249    0.0000 C   0  0
   15.6658    5.0000    0.0000 O   0  0
   14.8408    5.8249    0.0000 C   0  0
   14.0158    5.8249    0.0000 C   0  0
   13.1908    5.8249    0.0000 C   0  0
   12.3658    5.8249    0.0000 C   0  0
   11.5408    5.8249    0.0000 C   0  0
   10.8263    6.2374    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  1  4  1  0
  1  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
 10  9  1  0
 10 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000019

> <Synonyms>
LMFA05000019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000019

> <Canonical_Smiles>
CCCCCCC\C=C/CC#CC#CC(O)C=C

> <MMDid>
22343

> <Molecular_Formula>
C17H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.182715

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000020

> <Synonyms>
LMFA05000020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000020

> <Canonical_Smiles>
CCCC\C=C\C=C\CCCCO

> <MMDid>
22344

> <Molecular_Formula>
C12H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.167065

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000021

> <Synonyms>
LMFA05000021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000021

> <Canonical_Smiles>
OCCCCCCCCCCC=C

> <MMDid>
22345

> <Molecular_Formula>
C12H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.182715

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.5551    5.4126    0.0000 C   0  0
   16.2696    5.0000    0.0000 C   0  0
   16.9841    5.4126    0.0000 C   0  0
   17.6986    5.0000    0.0000 O   0  0
   14.7301    5.4126    0.0000 C   0  0
   13.9051    5.4126    0.0000 C   0  0
   13.0801    5.4126    0.0000 C   0  0
   12.2551    5.4126    0.0000 C   0  0
   11.4301    5.4126    0.0000 C   0  0
   10.7157    5.0001    0.0000 C   0  0
   10.0012    5.4126    0.0000 C   0  0
    9.2868    5.0001    0.0000 C   0  0
    8.5723    5.4126    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4126    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4126    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
   11.4301    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  1  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  9 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000022

> <Synonyms>
LMFA05000022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000022

> <Canonical_Smiles>
CCCCCCC\C=C\C(O)C#CC#C\C=C\CO

> <MMDid>
22346

> <Molecular_Formula>
C17H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.17763

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000023

> <Synonyms>
LMFA05000023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000023

> <Canonical_Smiles>
CCCC\C=C\CC\C=C\CCCCCCO

> <MMDid>
22347

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000024

> <Synonyms>
LMFA05000024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000024

> <Canonical_Smiles>
CC\C=C\CCCCCCCCO

> <MMDid>
22348

> <Molecular_Formula>
C12H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.182715

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  2  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000025

> <Synonyms>
LMFA05000025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000025

> <Canonical_Smiles>
C\C=C\CCCCCCCCCO

> <MMDid>
22349

> <Molecular_Formula>
C12H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.182715

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    7.9683    5.0000    0.0000 C   0  0
    7.2538    5.4125    0.0000 C   0  0
    8.6828    5.4125    0.0000 C   0  0
    9.3973    5.0000    0.0000 C   0  0
   10.1118    5.4125    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2552    5.0000    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6842    5.0000    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  2 11  2  0
 12 11  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000026

> <Synonyms>
LMFA05000026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000026

> <Canonical_Smiles>
CC\C=C/C=C/CCCCCCO

> <MMDid>
22350

> <Molecular_Formula>
C12H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.167065

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.5553    5.8250    0.0000 C   0  0
   14.7303    5.8250    0.0000 C   0  0
   13.9053    5.8250    0.0000 C   0  0
   13.0803    5.8250    0.0000 C   0  0
   12.2553    5.8250    0.0000 C   0  0
   11.4303    5.8250    0.0000 C   0  0
   16.2698    6.2375    0.0000 C   0  0
   16.9843    5.8250    0.0000 C   0  0
   15.5553    5.0000    0.0000 O   0  0
   10.7158    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
    8.5724    5.8250    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   10.7158    7.0625    0.0000 O   0  0
   10.0013    5.0001    0.0000 O   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  7  1  1  0
  8  7  2  0
  1  9  1  0
 10  6  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 10 19  1  0
 11 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000027

> <Synonyms>
LMFA05000027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000027

> <Canonical_Smiles>
CCCCCCCC(O)C(O)CC#CC#CC(O)C=C

> <MMDid>
22351

> <Molecular_Formula>
C17H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.188195

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   15.5552    5.8250    0.0000 C   0  0
   14.7302    5.8250    0.0000 C   0  0
   13.9052    5.8250    0.0000 C   0  0
   13.0802    5.8250    0.0000 C   0  0
   12.2552    5.8250    0.0000 C   0  0
   11.4302    5.8250    0.0000 C   0  0
   16.2697    6.2375    0.0000 C   0  0
   16.9842    5.8250    0.0000 C   0  0
   15.5552    5.0000    0.0000 O   0  0
   10.7158    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
    8.5724    5.8250    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7144    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   10.0013    6.6500    0.0000 O   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  7  1  1  0
  8  7  2  0
  1  9  1  0
 10  6  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 11 19  1  0
 19 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000028

> <Synonyms>
LMFA05000028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000028

> <Canonical_Smiles>
CCCCCCCC1OC1CC#CC#CC(O)C=C

> <MMDid>
22352

> <Molecular_Formula>
C17H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.17763

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.6658    5.8250    0.0000 C   0  0
   14.8408    5.8250    0.0000 C   0  0
   14.0158    5.8250    0.0000 C   0  0
   13.1908    5.8250    0.0000 C   0  0
   12.3658    5.8250    0.0000 C   0  0
   11.5408    5.8250    0.0000 C   0  0
   16.3802    6.2375    0.0000 C   0  0
   17.0947    5.8250    0.0000 C   0  0
   15.6658    5.0000    0.0000 O   0  0
   10.8263    6.2375    0.0000 C   0  0
   11.5408    5.0000    0.0000 O   0  0
   10.0013    6.2375    0.0000 C   0  0
    9.2868    5.8250    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
    7.8579    5.8250    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4290    5.8250    0.0000 C   0  0
    5.7144    6.2375    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  7  1  1  0
  8  7  2  0
  1  9  1  0
 10  6  1  0
  6 11  1  0
 10 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000029

> <Synonyms>
LMFA05000029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000029

> <Canonical_Smiles>
OC(C=C)C#CC#CC(O)\C=C/CCCCCC=C

> <MMDid>
22353

> <Molecular_Formula>
C17H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.16198

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2866    5.0000    0.0000 C   0  0
   10.7156    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4301    5.4125    0.0000 C   0  0
   12.1446    5.0000    0.0000 C   0  0
   12.8591    5.4125    0.0000 C   0  0
   13.5736    5.0000    0.0000 C   0  0
   14.2881    5.4125    0.0000 C   0  0
   15.0026    5.0000    0.0000 C   0  0
   15.7171    5.4125    0.0000 C   0  0
   16.4316    5.0000    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000030

> <Synonyms>
LMFA05000030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000030

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCO

> <MMDid>
22354

> <Molecular_Formula>
C16H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.245315

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.8250    0.0000 C   0  0
    5.7145    6.2375    0.0000 C   0  0
    6.4290    5.8250    0.0000 C   0  0
    7.1435    6.2375    0.0000 C   0  0
    7.8579    5.8250    0.0000 C   0  0
    8.5724    6.2375    0.0000 C   0  0
    9.2869    5.8250    0.0000 C   0  0
   10.0014    6.2375    0.0000 C   0  0
   10.7159    5.8250    0.0000 C   0  0
    9.2869    5.0001    0.0000 O   0  0
    6.4290    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  7 10  1  0
  3 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000031

> <Synonyms>
LMFA05000031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000031

> <Canonical_Smiles>
CCC(O)CC\C=C(/C)\CC

> <MMDid>
22355

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    6.4290    6.2374    0.0000 C   0  0
    5.7145    6.6499    0.0000 C   0  0
    7.1435    6.6499    0.0000 C   0  0
    7.8580    6.2374    0.0000 C   0  0
    8.5725    6.6499    0.0000 C   0  0
    9.2870    6.2374    0.0000 C   0  0
   10.0015    6.6499    0.0000 C   0  0
   10.7160    6.2374    0.0000 C   0  0
   11.4305    6.6499    0.0000 C   0  0
   12.1451    6.2374    0.0000 O   0  0
   10.0015    7.4748    0.0000 C   0  0
    7.8580    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    7.1436    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  8 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000032

> <Synonyms>
LMFA05000032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000032

> <Canonical_Smiles>
CC(C)C(CCC=C)C\C=C(/C)\CCO

> <MMDid>
22356

> <Molecular_Formula>
C14H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.198365

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000033

> <Synonyms>
LMFA05000033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000033

> <Canonical_Smiles>
CCCCCC\C=C\C=C\CCO

> <MMDid>
22357

> <Molecular_Formula>
C12H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.167065

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    9.2866    5.8249    0.0000 C   0  0
   10.7157    5.8249    0.0000 C   0  0
   10.0012    6.2374    0.0000 C   0  0
   11.4301    6.2374    0.0000 C   0  0
   12.1447    5.8249    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5736    5.8249    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0027    5.8249    0.0000 C   0  0
   15.7172    6.2374    0.0000 C   0  0
   16.4317    5.8249    0.0000 O   0  0
    8.5722    6.2374    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    6.4289    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 13 14  1  0
 15 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000034

> <Synonyms>
LMFA05000034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000034

> <Canonical_Smiles>
CCC(C)CCCC\C=C\CCCCCCCO

> <MMDid>
22358

> <Molecular_Formula>
C17H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.260965

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    6.4289    5.8249    0.0000 C   0  0
    7.8578    5.8249    0.0000 C   0  0
    7.1433    6.2374    0.0000 C   0  0
    8.5723    6.2374    0.0000 C   0  0
    9.2868    5.8249    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    5.8249    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1448    5.8249    0.0000 C   0  0
   12.8593    6.2374    0.0000 C   0  0
   13.5738    5.8249    0.0000 O   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
  1 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000035

> <Synonyms>
LMFA05000035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000035

> <Canonical_Smiles>
CCC(C)CCCCCCCCCO

> <MMDid>
22359

> <Molecular_Formula>
C13H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.214015

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    6.4289    5.8249    0.0000 C   0  0
    7.8579    5.8249    0.0000 C   0  0
    7.1434    6.2374    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2869    5.8249    0.0000 C   0  0  1  0  0  0
   10.0014    6.2374    0.0000 C   0  0
   10.7159    5.8249    0.0000 C   0  0
   11.4304    6.2374    0.0000 C   0  0
   12.1449    5.8249    0.0000 C   0  0  1  0  0  0
   12.8594    6.2374    0.0000 C   0  0  2  0  0  0
   13.5739    5.8249    0.0000 C   0  0
    5.7144    6.2374    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   12.8594    7.0624    0.0000 O   0  0
   12.1449    5.0000    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 10 14  1  1
  9 15  1  1
  5 16  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000036

> <Synonyms>
LMFA05000036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000036

> <Canonical_Smiles>
CCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O

> <MMDid>
22360

> <Molecular_Formula>
C15H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.245315

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.5553    5.8250    0.0000 C   0  0
   14.7303    5.8250    0.0000 C   0  0
   13.9053    5.8250    0.0000 C   0  0
   13.0803    5.8250    0.0000 C   0  0
   12.2553    5.8250    0.0000 C   0  0
   11.4303    5.8250    0.0000 C   0  0
   16.2698    6.2375    0.0000 C   0  0
   16.9843    5.8250    0.0000 C   0  0
   15.5553    5.0000    0.0000 O   0  0
   10.7158    6.2375    0.0000 C   0  0
   10.0013    5.8250    0.0000 C   0  0
    9.2868    6.2375    0.0000 C   0  0
    8.5724    5.8250    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    5.8250    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
   10.7158    7.0625    0.0000 O   0  0
   10.0013    5.0001    0.0000 Cl  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  7  1  1  0
  8  7  2  0
  1  9  1  0
 10  6  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 10 19  1  0
 11 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000037

> <Synonyms>
LMFA05000037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000037

> <Canonical_Smiles>
CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C

> <MMDid>
22361

> <Molecular_Formula>
C17H25ClO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.15430771

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    7.1433    5.8249    0.0000 C   0  0
    8.5723    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    9.2868    6.2374    0.0000 C   0  0
   10.0014    5.8249    0.0000 C   0  0  1  0  0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4303    5.8249    0.0000 C   0  0
   12.1449    6.2374    0.0000 C   0  0
   12.8594    5.8249    0.0000 C   0  0  1  0  0  0
   13.5738    6.2374    0.0000 C   0  0  2  0  0  0
   14.2884    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   13.5738    7.0624    0.0000 O   0  0
   12.8594    5.0000    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 10 15  1  1
  9 16  1  1
  5 17  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000038

> <Synonyms>
LMFA05000038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000038

> <Canonical_Smiles>
CCCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O

> <MMDid>
22362

> <Molecular_Formula>
C16H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.260965

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    7.0474    5.0368    0.0000 C   0  0
    7.7619    5.4494    0.0000 C   0  0
    8.4764    5.0368    0.0000 C   0  0
    9.1909    5.4494    0.0000 C   0  0
    9.9054    5.0368    0.0000 C   0  0
   10.6199    5.4494    0.0000 C   0  0
   11.3344    5.0368    0.0000 C   0  0
   12.0490    5.4494    0.0000 C   0  0
   12.7635    5.0368    0.0000 C   0  0
   13.4778    5.4493    0.0000 O   0  0
    6.3330    5.4493    0.0000 C   0  0  2  0  0  0
    6.1195    6.2462    0.0000 C   0  0
    5.2957    6.2894    0.0000 C   0  0
    5.0000    5.5192    0.0000 C   0  0
    5.6411    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  1  0
 11  1  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000039

> <Synonyms>
LMFA05000039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000039

> <Canonical_Smiles>
OCCCCCCCCC[C@H]1CCC=C1

> <MMDid>
22363

> <Molecular_Formula>
C14H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.198365

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    7.0474    5.0368    0.0000 C   0  0
    7.7619    5.4494    0.0000 C   0  0
    8.4764    5.0368    0.0000 C   0  0
    9.1909    5.4494    0.0000 C   0  0
    9.9054    5.0368    0.0000 C   0  0
   10.6199    5.4494    0.0000 C   0  0
   11.3344    5.0368    0.0000 C   0  0
   12.0490    5.4494    0.0000 C   0  0
   12.7635    5.0368    0.0000 C   0  0
   13.4778    5.4493    0.0000 O   0  0
    6.3330    5.4493    0.0000 C   0  0  1  0  0  0
    6.1195    6.2462    0.0000 C   0  0
    5.2957    6.2894    0.0000 C   0  0
    5.0000    5.5192    0.0000 C   0  0
    5.6411    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000040

> <Synonyms>
LMFA05000040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000040

> <Canonical_Smiles>
OCCCCCCCCC[C@@H]1CCC=C1

> <MMDid>
22364

> <Molecular_Formula>
C14H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.198365

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000042

> <Synonyms>
LMFA05000042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000042

> <Canonical_Smiles>
CCCC\C=C\CCCCO

> <MMDid>
22365

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000043

> <Synonyms>
LMFA05000043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000043

> <Canonical_Smiles>
CC\C=C\CCCCCCO

> <MMDid>
22366

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    8.5722    5.8249    0.0000 C   0  0
   10.0013    5.8249    0.0000 C   0  0
    9.2867    6.2374    0.0000 C   0  0
   10.7158    6.2374    0.0000 C   0  0
   11.4302    5.8249    0.0000 C   0  0  1  0  0  0
   12.1448    6.2374    0.0000 C   0  0
   12.8593    5.8249    0.0000 C   0  0
   13.5738    6.2374    0.0000 C   0  0
   14.2883    5.8249    0.0000 C   0  0  1  0  0  0
   15.0028    6.2374    0.0000 C   0  0  2  0  0  0
   15.7173    5.8249    0.0000 C   0  0
    7.8578    6.2374    0.0000 C   0  0
    7.1433    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    5.7144    5.8249    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   15.0028    7.0624    0.0000 O   0  0
   14.2883    5.0000    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 10 17  1  1
  9 18  1  1
  5 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000044

> <Synonyms>
LMFA05000044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000044

> <Canonical_Smiles>
CCCCCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O

> <MMDid>
22367

> <Molecular_Formula>
C18H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.292265

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    7.9683    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    9.3973    5.0000    0.0000 C   0  0
   10.1117    5.4125    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2552    5.0000    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6842    5.0000    0.0000 O   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  1 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000045

> <Synonyms>
LMFA05000045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000045

> <Canonical_Smiles>
CCC\C=C/CCCCCCCO

> <MMDid>
22368

> <Molecular_Formula>
C12H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.182715

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  2  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000046

> <Synonyms>
LMFA05000046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000046

> <Canonical_Smiles>
C\C=C\C=C\CCCCCCCO

> <MMDid>
22369

> <Molecular_Formula>
C12H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.167065

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   15.9380    5.4126    0.0000 C   0  0
   16.6525    5.0000    0.0000 C   0  0
   17.3669    5.4126    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   15.1130    5.4126    0.0000 C   0  0
   14.3985    5.0001    0.0000 C   0  0
   13.6840    5.4126    0.0000 C   0  0
   12.9696    5.0001    0.0000 C   0  0
   12.2551    5.4126    0.0000 C   0  0
   11.5407    5.0001    0.0000 C   0  0
   10.8262    5.4126    0.0000 C   0  0
   10.1117    5.0001    0.0000 C   0  0
    9.3973    5.4126    0.0000 C   0  0
    8.6828    5.0001    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4126    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4126    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  1  5  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000047

> <Synonyms>
LMFA05000047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000047

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC\C=C/CCO

> <MMDid>
22370

> <Molecular_Formula>
C18H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.260965

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000048

> <Synonyms>
LMFA05000048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000048

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC\C=C\CCO

> <MMDid>
22371

> <Molecular_Formula>
C18H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.260965

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000049

> <Synonyms>
LMFA05000049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000049

> <Canonical_Smiles>
CCCC\C=C\CCCCCCO

> <MMDid>
22372

> <Molecular_Formula>
C12H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.182715

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8591    5.0000    0.0000 C   0  0
   13.5736    5.4125    0.0000 C   0  0
   14.2881    5.0000    0.0000 C   0  0
   15.0026    5.4125    0.0000 C   0  0
   15.7171    5.0000    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000050

> <Synonyms>
LMFA05000050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000050

> <Canonical_Smiles>
CCCCC\C=C\CCCCCCCCO

> <MMDid>
22373

> <Molecular_Formula>
C15H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.229665

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.2550    5.0000    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8275    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2565    5.4125    0.0000 C   0  0
   17.9710    5.0000    0.0000 C   0  0
   18.6856    5.4125    0.0000 C   0  0
   19.4000    5.0000    0.0000 O   0  0
   11.5406    5.4125    0.0000 C   0  0
   10.7156    5.4125    0.0000 C   0  0
   10.0011    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5722    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000051

> <Synonyms>
LMFA05000051

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000051

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCO

> <MMDid>
22374

> <Molecular_Formula>
C20H40O

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.307915

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   10.1116    5.0000    0.0000 C   0  0
   11.5406    5.0000    0.0000 C   0  0
   10.8261    5.4125    0.0000 C   0  0
   12.2551    5.4125    0.0000 C   0  0
   12.9696    5.0000    0.0000 C   0  0
   13.6841    5.4125    0.0000 C   0  0
   14.3986    5.0000    0.0000 C   0  0
   15.1131    5.4125    0.0000 C   0  0
   15.8276    5.0000    0.0000 C   0  0
   16.5421    5.4125    0.0000 C   0  0
   17.2566    5.0000    0.0000 O   0  0
    9.3972    5.4125    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000052

> <Synonyms>
LMFA05000052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000052

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCCCO

> <MMDid>
22375

> <Molecular_Formula>
C17H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.260965

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.3972    5.0000    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   10.1117    5.4125    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6842    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1132    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 O   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000053

> <Synonyms>
LMFA05000053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000053

> <Canonical_Smiles>
CCCC\C=C/CCC\C=C\CCCCCO

> <MMDid>
22376

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   12.3655    5.0000    0.0000 C   0  0
   13.0800    5.4125    0.0000 C   0  0
   13.7945    5.0000    0.0000 C   0  0
   14.5090    5.4125    0.0000 C   0  0
   15.2235    5.0000    0.0000 C   0  0
   15.9380    5.4125    0.0000 C   0  0
   16.6525    5.0000    0.0000 O   0  0
   11.5405    5.0000    0.0000 C   0  0
   10.8261    5.4125    0.0000 C   0  0
   10.1116    5.0000    0.0000 C   0  0
    9.3972    5.4125    0.0000 C   0  0
    8.6827    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  1  8  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000054

> <Synonyms>
LMFA05000054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000054

> <Canonical_Smiles>
CCCC\C=C/CCC\C=C/CCCCCO

> <MMDid>
22377

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   11.5405    5.4125    0.0000 C   0  0
   12.2550    5.0000    0.0000 C   0  0
   12.9695    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3985    5.4125    0.0000 C   0  0
   15.1130    5.0000    0.0000 C   0  0
   15.8275    5.4125    0.0000 C   0  0
   16.5420    5.0000    0.0000 O   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0011    5.0001    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  1  9  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000055

> <Synonyms>
LMFA05000055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000055

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCO

> <MMDid>
22378

> <Molecular_Formula>
C16H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.245315

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.3972    5.0000    0.0000 C   0  0
   10.8262    5.0000    0.0000 C   0  0
   10.1117    5.4125    0.0000 C   0  0
   11.5407    5.4125    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   12.9697    5.4125    0.0000 C   0  0
   13.6842    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1132    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 O   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000056

> <Synonyms>
LMFA05000056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000056

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCO

> <MMDid>
22379

> <Molecular_Formula>
C16H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.245315

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.8261    5.0000    0.0000 C   0  0
   12.2551    5.0000    0.0000 C   0  0
   11.5406    5.4125    0.0000 C   0  0
   12.9696    5.4125    0.0000 C   0  0
   13.6841    5.0000    0.0000 C   0  0
   14.3986    5.4125    0.0000 C   0  0
   15.1131    5.0000    0.0000 C   0  0
   15.8276    5.4125    0.0000 C   0  0
   16.5421    5.0000    0.0000 C   0  0
   17.2566    5.4125    0.0000 C   0  0
   17.9711    5.0000    0.0000 O   0  0
   10.1116    5.4125    0.0000 C   0  0
    9.3972    5.0000    0.0000 C   0  0
    8.6827    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000057

> <Synonyms>
LMFA05000057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000057

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCC\C=C\CO

> <MMDid>
22380

> <Molecular_Formula>
C18H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.260965

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 O   0  0
    5.7144    5.4124    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  1  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000058

> <Synonyms>
LMFA05000058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000058

> <Canonical_Smiles>
CCC\C=C\C=C\C\C=C\CCO

> <MMDid>
22381

> <Molecular_Formula>
C12H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.151415

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    9.2935    5.0000    0.0000 O   0  0
    8.5825    5.4106    0.0000 C   0  0
    7.8663    5.0000    0.0000 C   0  0
    7.1497    5.4105    0.0000 C   0  0
    6.4331    5.0000    0.0000 C   0  0
    5.7166    5.4105    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000060

> <Synonyms>
LMFA05000060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000060

> <Canonical_Smiles>
CCC\C=C\CO

> <MMDid>
22382

> <Molecular_Formula>
C6H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.088815

$$$$

  SciTegic01210910592D

 19 23  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.8250    6.2375    0.0000 C   0  0
    5.8250    5.4125    0.0000 C   0  0
    6.6500    6.2375    0.0000 C   0  0
    6.6500    5.4125    0.0000 C   0  0
    7.4750    6.2375    0.0000 C   0  0
    7.4750    5.4125    0.0000 C   0  0
    8.3000    6.2375    0.0000 C   0  0
    8.3000    5.4125    0.0000 C   0  0
    9.1250    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.1250    5.4125    0.0000 C   0  0
    9.8395    5.0000    0.0000 C   0  0
   10.5539    5.4125    0.0000 C   0  0
   11.2684    5.0000    0.0000 C   0  0
   11.9829    5.4125    0.0000 C   0  0
   12.6973    5.0000    0.0000 C   0  0
   13.4118    5.4125    0.0000 C   0  0
   14.1263    5.0000    0.0000 O   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000063

> <Synonyms>
LMFA05000063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000063

> <Canonical_Smiles>
OCCCCCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
22383

> <Molecular_Formula>
C18H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.214015

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.8250    6.2375    0.0000 C   0  0
    5.8250    5.4125    0.0000 C   0  0
    6.6500    6.2375    0.0000 C   0  0
    6.6500    5.4125    0.0000 C   0  0
    7.4750    6.2375    0.0000 C   0  0
    7.4750    5.4125    0.0000 C   0  0
    8.3000    6.2375    0.0000 C   0  0
    8.3000    5.4125    0.0000 C   0  0
    9.1250    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    9.1250    5.4125    0.0000 C   0  0
    9.8395    5.0000    0.0000 C   0  0
   10.5539    5.4125    0.0000 C   0  0
   11.2684    5.0000    0.0000 C   0  0
   11.9829    5.4125    0.0000 C   0  0
   12.6973    5.0000    0.0000 C   0  0
   13.4118    5.4125    0.0000 C   0  0
   14.1263    5.0000    0.0000 C   0  0
   14.8408    5.4125    0.0000 C   0  0
   15.5553    5.0000    0.0000 O   0  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
  2  4  1  0
  4  5  1  0
  5  3  1  0
  4  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 12  1  0
 12  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000064

> <Synonyms>
LMFA05000064

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000064

> <Canonical_Smiles>
OCCCCCCCCC1CC2C1C3C4C5CCC5C4C23

> <MMDid>
22384

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    8.1912    6.6509    0.0000 C   0  0
    7.4742    6.2386    0.0000 C   0  0
    7.4742    5.4138    0.0000 C   0  0
    8.1912    5.0000    0.0000 C   0  0
    6.6495    6.2386    0.0000 C   0  0
    6.6495    5.4138    0.0000 C   0  0
    5.8247    6.2386    0.0000 C   0  0
    5.8247    5.4138    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
    5.0000    5.4138    0.0000 C   0  0
    8.9052    6.2386    0.0000 C   0  0
    8.9052    5.4138    0.0000 C   0  0
    9.6194    5.0015    0.0000 C   0  0
   10.3336    5.4138    0.0000 C   0  0
   11.0479    5.0015    0.0000 C   0  0
   11.7621    5.4138    0.0000 C   0  0
   12.4764    5.0015    0.0000 C   0  0
   13.1907    5.4138    0.0000 C   0  0
   13.9049    5.0015    0.0000 O   0  0
 12 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 12  4  1  0
  2  5  1  0
  5  6  1  0
  3  6  1  0
  5  7  1  0
  7  8  1  0
  8  6  1  0
  7  9  1  0
  9 10  1  0
 10  8  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000065

> <Synonyms>
LMFA05000065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000065

> <Canonical_Smiles>
OCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22385

> <Molecular_Formula>
C18H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.229665

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    8.9052    6.2371    0.0000 C   0  0
    8.1912    5.0000    0.0000 C   0  0
    7.4743    5.4124    0.0000 C   0  0
    7.4743    6.2371    0.0000 C   0  0
    8.1912    6.6510    0.0000 C   0  0
    6.6495    5.4124    0.0000 C   0  0
    6.6495    6.2371    0.0000 C   0  0
    5.8248    5.4124    0.0000 C   0  0
    5.8248    6.2371    0.0000 C   0  0
    5.0000    5.4124    0.0000 C   0  0
    5.0000    6.2371    0.0000 C   0  0
    8.9052    5.4124    0.0000 C   0  0
    9.6195    5.0000    0.0000 C   0  0
   10.3338    5.4124    0.0000 C   0  0
   11.0481    5.0000    0.0000 C   0  0
   11.7623    5.4124    0.0000 C   0  0
   12.4766    5.0000    0.0000 C   0  0
   13.1909    5.4124    0.0000 C   0  0
   13.9052    5.0000    0.0000 C   0  0
   14.6194    5.4124    0.0000 C   0  0
   15.3337    5.0000    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000066

> <Synonyms>
LMFA05000066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000066

> <Canonical_Smiles>
OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22386

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   16.3255    5.0564    0.0000 C   0  0
   16.5269    4.9401    0.0000 C   0  0
   16.7284    5.0564    0.0000 C   0  0
   16.9299    4.9401    0.0000 C   0  0
   17.1314    5.0564    0.0000 C   0  0
   17.3329    4.9401    0.0000 C   0  0
   17.5344    5.0564    0.0000 C   0  0
   17.7359    4.9401    0.0000 C   0  0
   17.9373    5.0564    0.0000 C   0  0
   18.1388    4.9401    0.0000 C   0  0
   18.3403    5.0564    0.0000 C   0  0
   18.5418    4.9401    0.0000 C   0  0
   18.7433    5.0564    0.0000 C   0  0
   18.9448    4.9401    0.0000 C   0  0
   19.1462    5.0564    0.0000 C   0  0
   19.3477    4.9401    0.0000 C   0  0
   19.5492    5.0564    0.0000 C   0  0
   19.7507    4.9401    0.0000 C   0  0
   19.9522    5.0564    0.0000 C   0  0
   20.1537    4.9401    0.0000 C   0  0
   20.3552    5.0564    0.0000 C   0  0
   16.0777    4.9133    0.0000 C   0  0
   14.4383    5.7090    0.0000 O   0  0
   14.6434    5.5906    0.0000 S   0  0
   14.5250    5.3855    0.0000 O   0  0
   14.8485    5.4722    0.0000 O   0  0
   14.7618    5.7957    0.0000 O   0  0
    5.0000    5.1641    0.0000 O   0  0
    5.2051    5.2825    0.0000 S   0  0
    5.3235    5.0774    0.0000 O   0  0
    5.4101    5.4009    0.0000 O   0  0
    5.0867    5.4875    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  5  23  24  25  26  27
M  SBL   1  1  22
M  SMT   1 OSO3H
M  SAL   2  5  28  29  30  31  32
M  SBL   2  1  27
M  SMT   2 OSO3H
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000067

> <Synonyms>
LMFA05000067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000067

> <Canonical_Smiles>
CCCCCCCCC(CCCCCCCCCCCCCOS(=O)(=O)O)OS(=O)(=O)O

> <MMDid>
22387

> <Molecular_Formula>
C22H46O8S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.263412

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   24.3329    6.1812    0.0000 C   0  0
   23.6662    5.7953    0.0000 C   0  0
   22.9996    6.1774    0.0000 C   0  0
   22.3329    5.7914    0.0000 C   0  0
   21.6663    6.1735    0.0000 C   0  0
   20.9996    5.7876    0.0000 C   0  0
   20.3329    6.1696    0.0000 C   0  0
   19.6663    5.7836    0.0000 C   0  0
   18.9997    6.1656    0.0000 C   0  0
   18.3330    5.7797    0.0000 C   0  0
   17.6664    6.1618    0.0000 C   0  0
   16.9997    5.7758    0.0000 C   0  0
   16.3331    6.1579    0.0000 C   0  0
   15.6664    5.7719    0.0000 C   0  0
   14.9998    6.1540    0.0000 C   0  0
   14.3331    5.7680    0.0000 C   0  0
   13.6665    6.1501    0.0000 C   0  0
   12.9998    5.7641    0.0000 C   0  0
   12.3332    6.1462    0.0000 C   0  0
   11.6665    5.7602    0.0000 C   0  0
   10.9999    6.1423    0.0000 C   0  0
   10.3332    5.7563    0.0000 C   0  0
    9.6665    6.1384    0.0000 C   0  0
    8.9999    5.7524    0.0000 C   0  0
    8.3332    6.1344    0.0000 C   0  0
    7.6666    5.7485    0.0000 C   0  0
    6.9999    6.1306    0.0000 C   0  0
    6.3333    5.7446    0.0000 C   0  0
    5.6667    6.1267    0.0000 C   0  0
    5.0000    5.7408    0.0000 C   0  0
   25.0000    5.7961    0.0000 O   0  0
   15.6703    5.0000    0.0000 O   0  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  0
  1 31  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
 14 32  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000068

> <Synonyms>
LMFA05000068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCO

> <MMDid>
22388

> <Molecular_Formula>
C30H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.47498

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    5.0000    5.7146    0.0000 C   0  0
    5.7146    6.1271    0.0000 C   0  0
    6.4291    5.7146    0.0000 C   0  0
    7.1437    6.1271    0.0000 C   0  0
    7.8581    5.7146    0.0000 C   0  0
    8.5727    6.1271    0.0000 C   0  0
    9.2873    5.7146    0.0000 C   0  0
   10.0017    6.1271    0.0000 C   0  0
   10.7163    5.7146    0.0000 C   0  0
   11.4309    6.1271    0.0000 C   0  0
   12.1454    5.7146    0.0000 C   0  0
   12.8599    6.1271    0.0000 C   0  0
   13.5744    5.7146    0.0000 C   0  0
   14.2890    6.1271    0.0000 C   0  0
   15.0035    5.7146    0.0000 C   0  0
   15.7180    6.1271    0.0000 C   0  0
   16.4314    5.7153    0.0000 O   0  0
   15.4160    5.0000    0.0000 C   0  0
   14.5909    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000069

> <Synonyms>
LMFA05000069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000069

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C)(O)CO

> <MMDid>
22389

> <Molecular_Formula>
C17H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.27153

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    5.7146    5.7146    0.0000 C   0  0
    6.4290    6.1271    0.0000 C   0  0
    7.1436    5.7146    0.0000 C   0  0
    7.8581    6.1271    0.0000 C   0  0
    8.5727    5.7146    0.0000 C   0  0
    9.2872    6.1271    0.0000 C   0  0
   10.0017    5.7146    0.0000 C   0  0
   10.7163    6.1271    0.0000 C   0  0
   11.4308    5.7146    0.0000 C   0  0
   12.1453    6.1271    0.0000 C   0  0
   12.8599    5.7146    0.0000 C   0  0
   13.5744    6.1271    0.0000 C   0  0
   14.2889    5.7146    0.0000 C   0  0
   15.0035    6.1271    0.0000 C   0  0
   15.7180    5.7146    0.0000 C   0  0
   16.4325    6.1271    0.0000 C   0  0
   17.1458    5.7153    0.0000 O   0  0
   16.1306    5.0000    0.0000 C   0  0
   15.3055    5.0000    0.0000 O   0  0
    5.0000    6.1271    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
  1 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000070

> <Synonyms>
LMFA05000070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(C)(O)CO

> <MMDid>
22390

> <Molecular_Formula>
C18H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.28718

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    5.7135    5.8237    0.0000 C   0  0
    6.4281    6.2363    0.0000 C   0  0
    7.1428    5.8237    0.0000 C   0  0
    7.8575    6.2363    0.0000 C   0  0
    8.5721    5.8237    0.0000 C   0  0
    9.2868    6.2363    0.0000 C   0  0
   10.0015    5.8237    0.0000 C   0  0
   10.7162    6.2363    0.0000 C   0  0
   11.4308    5.8237    0.0000 C   0  0
   12.1455    6.2363    0.0000 C   0  0
   12.8602    5.8237    0.0000 C   0  0
   13.5747    6.2363    0.0000 C   0  0
   14.2894    5.8237    0.0000 C   0  0
   15.0041    6.2363    0.0000 C   0  0
   15.7188    5.8237    0.0000 C   0  0
   16.4334    6.2363    0.0000 C   0  0
   17.1481    5.8237    0.0000 O   0  0
   15.7188    5.0000    0.0000 O   0  0
    5.0000    6.2356    0.0000 C   0  0
   15.0041    7.0602    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 14 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000071

> <Synonyms>
LMFA05000071

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000071

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C)C(O)CO

> <MMDid>
22391

> <Molecular_Formula>
C18H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.28718

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    5.7135    5.8239    0.0000 C   0  0
    6.4282    6.2364    0.0000 C   0  0
    7.1429    5.8239    0.0000 C   0  0
    7.8576    6.2364    0.0000 C   0  0
    8.5722    5.8239    0.0000 C   0  0
    9.2870    6.2364    0.0000 C   0  0
   10.0017    5.8239    0.0000 C   0  0
   10.7164    6.2364    0.0000 C   0  0
   11.4311    5.8239    0.0000 C   0  0
   12.1458    6.2364    0.0000 C   0  0
   12.8605    5.8239    0.0000 C   0  0
   13.5752    6.2364    0.0000 C   0  0
   14.2899    5.8239    0.0000 C   0  0
   15.0046    6.2364    0.0000 C   0  0
   15.7193    5.8239    0.0000 C   0  0
   16.4340    6.2364    0.0000 C   0  0
   17.1487    5.8239    0.0000 O   0  0
   15.7193    5.0000    0.0000 O   0  0
    5.0000    6.2357    0.0000 C   0  0
    9.2870    7.0603    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
  6 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000072

> <Synonyms>
LMFA05000072

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000072

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCC(O)CO

> <MMDid>
22392

> <Molecular_Formula>
C18H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.28718

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    6.4279    5.7146    0.0000 C   0  0
    7.1426    6.1272    0.0000 C   0  0
    7.8571    5.7146    0.0000 C   0  0
    8.5717    6.1272    0.0000 C   0  0
    9.2863    5.7146    0.0000 C   0  0
   10.0009    6.1272    0.0000 C   0  0
   10.7155    5.7146    0.0000 C   0  0
   11.4301    6.1272    0.0000 C   0  0
   12.1447    5.7146    0.0000 C   0  0
   12.8592    6.1272    0.0000 C   0  0
   13.5739    5.7146    0.0000 C   0  0
   14.2885    6.1272    0.0000 C   0  0
   15.0031    5.7146    0.0000 C   0  0
   15.7176    6.1272    0.0000 C   0  0
   16.4322    5.7146    0.0000 C   0  0
   17.1469    6.1272    0.0000 C   0  0
   17.8602    5.7153    0.0000 O   0  0
   16.8448    5.0000    0.0000 C   0  0
   16.0197    5.0000    0.0000 O   0  0
    5.7133    6.1272    0.0000 C   0  0
    5.0000    5.7153    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
  1 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000073

> <Synonyms>
LMFA05000073

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000073

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(C)(O)CO

> <MMDid>
22393

> <Molecular_Formula>
C19H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.30283

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    7.1405    5.8238    0.0000 C   0  0
    7.8552    6.2364    0.0000 C   0  0
    8.5700    5.8238    0.0000 C   0  0
    9.2846    6.2364    0.0000 C   0  0
    9.9994    5.8238    0.0000 C   0  0
   10.7141    6.2364    0.0000 C   0  0
   11.4288    5.8238    0.0000 C   0  0
   12.1435    6.2364    0.0000 C   0  0
   12.8583    5.8238    0.0000 C   0  0
   13.5729    6.2364    0.0000 C   0  0
   14.2877    5.8238    0.0000 C   0  0
   15.0024    6.2364    0.0000 C   0  0
   15.7172    5.8238    0.0000 C   0  0
   16.4318    6.2364    0.0000 C   0  0
   17.1466    5.8238    0.0000 C   0  0
   17.8613    6.2364    0.0000 C   0  0
   18.5760    5.8238    0.0000 O   0  0
   17.1466    5.0000    0.0000 O   0  0
    6.4270    6.2357    0.0000 C   0  0
    5.7135    5.8238    0.0000 C   0  0
    5.0000    6.2357    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000074

> <Synonyms>
LMFA05000074

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)CO

> <MMDid>
22394

> <Molecular_Formula>
C19H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.30283

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.1407    5.8240    0.0000 C   0  0
    7.8555    6.2366    0.0000 C   0  0
    8.5704    5.8240    0.0000 C   0  0
    9.2851    6.2366    0.0000 C   0  0
    9.9999    5.8240    0.0000 C   0  0
   10.7148    6.2366    0.0000 C   0  0
   11.4295    5.8240    0.0000 C   0  0
   12.1443    6.2366    0.0000 C   0  0
   12.8591    5.8240    0.0000 C   0  0
   13.5739    6.2366    0.0000 C   0  0
   14.2887    5.8240    0.0000 C   0  0
   15.0035    6.2366    0.0000 C   0  0
   15.7184    5.8240    0.0000 C   0  0
   16.4331    6.2366    0.0000 C   0  0
   17.1479    5.8240    0.0000 C   0  0
   17.8628    6.2366    0.0000 C   0  0
   18.5775    5.8240    0.0000 O   0  0
   17.1479    5.0000    0.0000 O   0  0
    6.4272    6.2359    0.0000 C   0  0
    5.7135    5.8240    0.0000 C   0  0
    5.0000    6.2359    0.0000 C   0  0
    9.2851    7.0606    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000075

> <Synonyms>
LMFA05000075

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000075

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCCC(O)CO

> <MMDid>
22395

> <Molecular_Formula>
C20H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.31848

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8562    5.8237    0.0000 C   0  0
    8.5708    6.2363    0.0000 C   0  0
    9.2855    5.8237    0.0000 C   0  0
   10.0001    6.2363    0.0000 C   0  0
   10.7147    5.8237    0.0000 C   0  0
   11.4294    6.2363    0.0000 C   0  0
   12.1441    5.8237    0.0000 C   0  0
   12.8587    6.2363    0.0000 C   0  0
   13.5733    5.8237    0.0000 C   0  0
   14.2880    6.2363    0.0000 C   0  0
   15.0027    5.8237    0.0000 C   0  0
   15.7173    6.2363    0.0000 C   0  0
   16.4319    5.8237    0.0000 C   0  0
   17.1466    6.2363    0.0000 C   0  0
   17.8612    5.8237    0.0000 C   0  0
   18.5759    6.2363    0.0000 C   0  0
   19.2905    5.8237    0.0000 O   0  0
   17.8612    5.0000    0.0000 O   0  0
    7.1427    6.2356    0.0000 C   0  0
    6.4281    5.8230    0.0000 C   0  0
    5.7135    6.2356    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000076

> <Synonyms>
LMFA05000076

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(O)CO

> <MMDid>
22396

> <Molecular_Formula>
C20H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.31848

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    7.8565    5.8239    0.0000 C   0  0
    8.5712    6.2364    0.0000 C   0  0
    9.2859    5.8239    0.0000 C   0  0
   10.0007    6.2364    0.0000 C   0  0
   10.7153    5.8239    0.0000 C   0  0
   11.4301    6.2364    0.0000 C   0  0
   12.1449    5.8239    0.0000 C   0  0
   12.8596    6.2364    0.0000 C   0  0
   13.5743    5.8239    0.0000 C   0  0
   14.2890    6.2364    0.0000 C   0  0
   15.0038    5.8239    0.0000 C   0  0
   15.7184    6.2364    0.0000 C   0  0
   16.4332    5.8239    0.0000 C   0  0
   17.1479    6.2364    0.0000 C   0  0
   17.8626    5.8239    0.0000 C   0  0
   18.5774    6.2364    0.0000 C   0  0
   19.2921    5.8239    0.0000 O   0  0
   17.8626    5.0000    0.0000 O   0  0
    7.1430    6.2357    0.0000 C   0  0
    6.4282    5.8231    0.0000 C   0  0
    5.7136    6.2357    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   10.0007    7.0603    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
  4 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000077

> <Synonyms>
LMFA05000077

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000077

> <Canonical_Smiles>
CCCCCCCC(C)CCCCCCCCCCC(O)CO

> <MMDid>
22397

> <Molecular_Formula>
C21H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.33413

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    7.8564    5.8238    0.0000 C   0  0
    8.5710    6.2364    0.0000 C   0  0
    9.2858    5.8238    0.0000 C   0  0
   10.0005    6.2364    0.0000 C   0  0
   10.7151    5.8238    0.0000 C   0  0
   11.4298    6.2364    0.0000 C   0  0
   12.1446    5.8238    0.0000 C   0  0
   12.8593    6.2364    0.0000 C   0  0
   13.5739    5.8238    0.0000 C   0  0
   14.2886    6.2364    0.0000 C   0  0
   15.0034    5.8238    0.0000 C   0  0
   15.7180    6.2364    0.0000 C   0  0
   16.4327    5.8238    0.0000 C   0  0
   17.1474    6.2364    0.0000 C   0  0
   17.8621    5.8238    0.0000 C   0  0
   18.5768    6.2364    0.0000 C   0  0
   19.2915    5.8238    0.0000 O   0  0
   17.8621    5.0000    0.0000 O   0  0
    7.1429    6.2357    0.0000 C   0  0
    6.4282    5.8231    0.0000 C   0  0
    5.7135    6.2357    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
    8.5710    7.0603    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
  2 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000078

> <Synonyms>
LMFA05000078

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000078

> <Canonical_Smiles>
CCCCCC(C)CCCCCCCCCCCCC(O)CO

> <MMDid>
22398

> <Molecular_Formula>
C21H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.33413

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    8.5698    5.8238    0.0000 C   0  0
    9.2846    6.2364    0.0000 C   0  0
    9.9992    5.8238    0.0000 C   0  0
   10.7139    6.2364    0.0000 C   0  0
   11.4286    5.8238    0.0000 C   0  0
   12.1433    6.2364    0.0000 C   0  0
   12.8580    5.8238    0.0000 C   0  0
   13.5727    6.2364    0.0000 C   0  0
   14.2874    5.8238    0.0000 C   0  0
   15.0021    6.2364    0.0000 C   0  0
   15.7168    5.8238    0.0000 C   0  0
   16.4315    6.2364    0.0000 C   0  0
   17.1461    5.8238    0.0000 C   0  0
   17.8609    6.2364    0.0000 C   0  0
   18.5756    5.8238    0.0000 C   0  0
   19.2902    6.2364    0.0000 C   0  0
   20.0049    5.8238    0.0000 O   0  0
   18.5756    5.0000    0.0000 O   0  0
    7.8563    6.2357    0.0000 C   0  0
    7.1417    5.8231    0.0000 C   0  0
    6.4270    6.2357    0.0000 C   0  0
    5.7134    5.8238    0.0000 C   0  0
    5.0000    6.2357    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000079

> <Synonyms>
LMFA05000079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000079

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(O)CO

> <MMDid>
22399

> <Molecular_Formula>
C21H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.33413

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    8.5702    5.8239    0.0000 C   0  0
    9.2850    6.2365    0.0000 C   0  0
    9.9997    5.8239    0.0000 C   0  0
   10.7145    6.2365    0.0000 C   0  0
   11.4293    5.8239    0.0000 C   0  0
   12.1440    6.2365    0.0000 C   0  0
   12.8588    5.8239    0.0000 C   0  0
   13.5736    6.2365    0.0000 C   0  0
   14.2883    5.8239    0.0000 C   0  0
   15.0031    6.2365    0.0000 C   0  0
   15.7179    5.8239    0.0000 C   0  0
   16.4327    6.2365    0.0000 C   0  0
   17.1474    5.8239    0.0000 C   0  0
   17.8622    6.2365    0.0000 C   0  0
   18.5770    5.8239    0.0000 C   0  0
   19.2917    6.2365    0.0000 C   0  0
   20.0065    5.8239    0.0000 O   0  0
   18.5770    5.0000    0.0000 O   0  0
    7.8566    6.2358    0.0000 C   0  0
    7.1419    5.8231    0.0000 C   0  0
    6.4271    6.2358    0.0000 C   0  0
    5.7135    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
    9.2850    7.0605    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000080

> <Synonyms>
LMFA05000080

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000080

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCCCCC(O)CO

> <MMDid>
22400

> <Molecular_Formula>
C22H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.34978

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    9.9973    5.8239    0.0000 C   0  0
   10.7121    6.2365    0.0000 C   0  0
   11.4270    5.8239    0.0000 C   0  0
   12.1417    6.2365    0.0000 C   0  0
   12.8565    5.8239    0.0000 C   0  0
   13.5713    6.2365    0.0000 C   0  0
   14.2861    5.8239    0.0000 C   0  0
   15.0008    6.2365    0.0000 C   0  0
   15.7156    5.8239    0.0000 C   0  0
   16.4304    6.2365    0.0000 C   0  0
   17.1451    5.8239    0.0000 C   0  0
   17.8599    6.2365    0.0000 C   0  0
   18.5747    5.8239    0.0000 C   0  0
   19.2895    6.2365    0.0000 C   0  0
   20.0042    5.8239    0.0000 C   0  0
   20.7190    6.2365    0.0000 C   0  0
   21.4338    5.8239    0.0000 O   0  0
   20.0042    5.0000    0.0000 O   0  0
    9.2838    6.2358    0.0000 C   0  0
    8.5690    5.8232    0.0000 C   0  0
    7.8542    6.2358    0.0000 C   0  0
    7.1407    5.8239    0.0000 C   0  0
    6.4271    6.2358    0.0000 C   0  0
    5.7136    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000081

> <Synonyms>
LMFA05000081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000081

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(O)CO

> <MMDid>
22401

> <Molecular_Formula>
C23H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.36543

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   10.7113    5.8239    0.0000 C   0  0
   11.4260    6.2366    0.0000 C   0  0
   12.1409    5.8239    0.0000 C   0  0
   12.8557    6.2366    0.0000 C   0  0
   13.5704    5.8239    0.0000 C   0  0
   14.2853    6.2366    0.0000 C   0  0
   15.0001    5.8239    0.0000 C   0  0
   15.7150    6.2366    0.0000 C   0  0
   16.4297    5.8239    0.0000 C   0  0
   17.1446    6.2366    0.0000 C   0  0
   17.8594    5.8239    0.0000 C   0  0
   18.5742    6.2366    0.0000 C   0  0
   19.2890    5.8239    0.0000 C   0  0
   20.0039    6.2366    0.0000 C   0  0
   20.7187    5.8239    0.0000 C   0  0
   21.4334    6.2366    0.0000 C   0  0
   22.1483    5.8239    0.0000 O   0  0
   20.7187    5.0000    0.0000 O   0  0
    9.9976    6.2359    0.0000 C   0  0
    9.2828    5.8232    0.0000 C   0  0
    8.5680    6.2359    0.0000 C   0  0
    7.8544    5.8239    0.0000 C   0  0
    7.1408    6.2359    0.0000 C   0  0
    6.4272    5.8239    0.0000 C   0  0
    5.7136    6.2359    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  0
  1 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA05000083

> <Synonyms>
LMFA05000083

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA05000083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)CO

> <MMDid>
22402

> <Molecular_Formula>
C24H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.38108

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    8.5725    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000003

> <Synonyms>
LMFA06000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000003

> <Canonical_Smiles>
CC\C=C\CC=O

> <MMDid>
22403

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    8.5725    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000004

> <Synonyms>
LMFA06000004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000004

> <Canonical_Smiles>
C\C=C\CCC=O

> <MMDid>
22404

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    8.5725    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000005

> <Synonyms>
LMFA06000005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000005

> <Canonical_Smiles>
C=CCCCC=O

> <MMDid>
22405

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    8.5725    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  6  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000006

> <Synonyms>
LMFA06000006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000006

> <Canonical_Smiles>
C\C=C\C=C\C=O

> <MMDid>
22406

> <Molecular_Formula>
C6H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.057515

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    8.5725    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000007

> <Synonyms>
LMFA06000007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000007

> <Canonical_Smiles>
C=C=CCCC=O

> <MMDid>
22407

> <Molecular_Formula>
C6H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.057515

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
    9.2869    7.0624    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  1  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000008

> <Synonyms>
LMFA06000008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000008

> <Canonical_Smiles>
O=CCCCCC=O

> <MMDid>
22408

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
    9.2869    7.0624    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  6  7  2  0
  1  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000009

> <Synonyms>
LMFA06000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000009

> <Canonical_Smiles>
O=CCC\C=C\C=O

> <MMDid>
22409

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
    9.2869    7.0624    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  1  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000010

> <Synonyms>
LMFA06000010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000010

> <Canonical_Smiles>
O=CC\C=C\CC=O

> <MMDid>
22410

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
    9.2869    7.0624    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  6  7  2  0
  1  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000011

> <Synonyms>
LMFA06000011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000011

> <Canonical_Smiles>
O=C\C=C\C=C\C=O

> <MMDid>
22411

> <Molecular_Formula>
C6H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03678

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8580    5.8249    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    8.5725    7.0624    0.0000 O   0  0
    7.8580    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  5  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000012

> <Synonyms>
LMFA06000012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000012

> <Canonical_Smiles>
CCCCC(O)C=O

> <MMDid>
22412

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8580    5.8249    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    8.5725    7.0624    0.0000 O   0  0
    6.4290    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  3  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000013

> <Synonyms>
LMFA06000013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000013

> <Canonical_Smiles>
CCC(O)CCC=O

> <MMDid>
22413

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8580    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    8.5725    6.2375    0.0000 O   0  0
    5.7145    6.2374    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  2  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000014

> <Synonyms>
LMFA06000014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000014

> <Canonical_Smiles>
CC(O)CCCC=O

> <MMDid>
22414

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  1  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000015

> <Synonyms>
LMFA06000015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000015

> <Canonical_Smiles>
OCCCCCC=O

> <MMDid>
22415

> <Molecular_Formula>
C6H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.08373

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8580    5.8249    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    8.5725    7.0624    0.0000 O   0  0
    6.4290    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  6  7  2  0
  3  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000016

> <Synonyms>
LMFA06000016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000016

> <Canonical_Smiles>
CCC(O)\C=C\C=O

> <MMDid>
22416

> <Molecular_Formula>
C6H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  6  7  2  0
  1  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000017

> <Synonyms>
LMFA06000017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000017

> <Canonical_Smiles>
OC\C=C\C=C\C=O

> <MMDid>
22417

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000019

> <Synonyms>
LMFA06000019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000019

> <Canonical_Smiles>
CCCC\C=C\C=O

> <MMDid>
22418

> <Molecular_Formula>
C7H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.088815

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000020

> <Synonyms>
LMFA06000020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000020

> <Canonical_Smiles>
CCC\C=C\CC=O

> <MMDid>
22419

> <Molecular_Formula>
C7H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.088815

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000021

> <Synonyms>
LMFA06000021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000021

> <Canonical_Smiles>
CC\C=C\CCC=O

> <MMDid>
22420

> <Molecular_Formula>
C7H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.088815

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000022

> <Synonyms>
LMFA06000022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000022

> <Canonical_Smiles>
C\C=C\CCCC=O

> <MMDid>
22421

> <Molecular_Formula>
C7H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.088815

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000023

> <Synonyms>
LMFA06000023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000023

> <Canonical_Smiles>
C=CCCCCC=O

> <MMDid>
22422

> <Molecular_Formula>
C7H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.088815

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000024

> <Synonyms>
LMFA06000024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000024

> <Canonical_Smiles>
CC\C=C\C=C\C=O

> <MMDid>
22423

> <Molecular_Formula>
C7H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.073165

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
    9.2869    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000025

> <Synonyms>
LMFA06000025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000025

> <Canonical_Smiles>
C=C\C=C\CCC=O

> <MMDid>
22424

> <Molecular_Formula>
C7H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.073165

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0015    5.4125    0.0000 C   0  0
   10.0015    6.2375    0.0000 O   0  0
    5.7144    6.2374    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  7  8  2  0
  1  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000026

> <Synonyms>
LMFA06000026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000026

> <Canonical_Smiles>
O=CCCCCCC=O

> <MMDid>
22425

> <Molecular_Formula>
C7H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.08373

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.7144    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0015    5.4125    0.0000 C   0  0
   10.0015    6.2375    0.0000 O   0  0
    5.7144    6.2374    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  7  8  2  0
  1  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000027

> <Synonyms>
LMFA06000027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000027

> <Canonical_Smiles>
O=CCCC\C=C\C=O

> <MMDid>
22426

> <Molecular_Formula>
C7H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.06808

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000029

> <Synonyms>
LMFA06000029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000029

> <Canonical_Smiles>
CCCCC\C=C\C=O

> <MMDid>
22427

> <Molecular_Formula>
C8H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.104465

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000030

> <Synonyms>
LMFA06000030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000030

> <Canonical_Smiles>
CCCC\C=C\CC=O

> <MMDid>
22428

> <Molecular_Formula>
C8H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.104465

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000031

> <Synonyms>
LMFA06000031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000031

> <Canonical_Smiles>
CCC\C=C\CCC=O

> <MMDid>
22429

> <Molecular_Formula>
C8H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.104465

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000032

> <Synonyms>
LMFA06000032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000032

> <Canonical_Smiles>
CC\C=C\CCCC=O

> <MMDid>
22430

> <Molecular_Formula>
C8H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.104465

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000033

> <Synonyms>
LMFA06000033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000033

> <Canonical_Smiles>
C\C=C\CCCCC=O

> <MMDid>
22431

> <Molecular_Formula>
C8H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.104465

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000034

> <Synonyms>
LMFA06000034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000034

> <Canonical_Smiles>
CCC\C=C\C=C\C=O

> <MMDid>
22432

> <Molecular_Formula>
C8H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.088815

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000035

> <Synonyms>
LMFA06000035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000035

> <Canonical_Smiles>
C=C\C=C\CCCC=O

> <MMDid>
22433

> <Molecular_Formula>
C8H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.088815

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1435    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5725    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.0014    6.2375    0.0000 O   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  8  9  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000036

> <Synonyms>
LMFA06000036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000036

> <Canonical_Smiles>
C\C=C\C=C\C=C\C=O

> <MMDid>
22434

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0015    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   10.7159    7.0624    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  8  9  2  0
  1 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000037

> <Synonyms>
LMFA06000037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000037

> <Canonical_Smiles>
O=CCCCC\C=C\C=O

> <MMDid>
22435

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7144    5.8249    0.0000 C   0  0
    6.4289    6.2374    0.0000 C   0  0
    7.1434    5.8249    0.0000 C   0  0
    7.8579    6.2374    0.0000 C   0  0
    8.5724    5.8249    0.0000 C   0  0
    9.2869    6.2374    0.0000 C   0  0
   10.0015    5.8249    0.0000 C   0  0
   10.7159    6.2374    0.0000 C   0  0
   10.7159    7.0624    0.0000 O   0  0
    5.7144    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  8  9  2  0
  1 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000038

> <Synonyms>
LMFA06000038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000038

> <Canonical_Smiles>
O=CCC\C=C\CCC=O

> <MMDid>
22436

> <Molecular_Formula>
C8H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.08373

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.0000    5.8249    0.0000 C   0  0
    5.7145    6.2374    0.0000 C   0  0
    6.4290    5.8249    0.0000 C   0  0
    7.1435    6.2374    0.0000 C   0  0
    7.8580    5.8249    0.0000 C   0  0
    8.5725    6.2374    0.0000 C   0  0
    9.2870    5.8249    0.0000 C   0  0
   10.0014    6.2374    0.0000 C   0  0
   10.0014    7.0624    0.0000 O   0  0
    7.8580    5.0000    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  8  9  2  0
  5 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000039

> <Synonyms>
LMFA06000039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000039

> <Canonical_Smiles>
CCCCC(O)\C=C\C=O

> <MMDid>
22437

> <Molecular_Formula>
C8H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.09938

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000041

> <Synonyms>
LMFA06000041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000041

> <Canonical_Smiles>
CCCCCC\C=C\C=O

> <MMDid>
22438

> <Molecular_Formula>
C9H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.120115

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000042

> <Synonyms>
LMFA06000042

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000042

> <Canonical_Smiles>
CCCCC\C=C\CC=O

> <MMDid>
22439

> <Molecular_Formula>
C9H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.120115

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000043

> <Synonyms>
LMFA06000043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000043

> <Canonical_Smiles>
CCCC\C=C\CCC=O

> <MMDid>
22440

> <Molecular_Formula>
C9H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.120115

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000044

> <Synonyms>
LMFA06000044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000044

> <Canonical_Smiles>
CC\C=C\CCCCC=O

> <MMDid>
22441

> <Molecular_Formula>
C9H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.120115

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000045

> <Synonyms>
LMFA06000045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000045

> <Canonical_Smiles>
CCCC\C=C\C=C\C=O

> <MMDid>
22442

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000046

> <Synonyms>
LMFA06000046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000046

> <Canonical_Smiles>
CC\C=C\CC\C=C\C=O

> <MMDid>
22443

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000047

> <Synonyms>
LMFA06000047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000047

> <Canonical_Smiles>
CC\C=C\C\C=C\CC=O

> <MMDid>
22444

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  1  0
  3  1  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000048

> <Synonyms>
LMFA06000048

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000048

> <Canonical_Smiles>
C\C=C\C=C\CCCC=O

> <MMDid>
22445

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.7145    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7159    5.4125    0.0000 C   0  0
   10.7159    6.2375    0.0000 O   0  0
  1  2  2  0
  3  1  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000049

> <Synonyms>
LMFA06000049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000049

> <Canonical_Smiles>
C=C\C=C\CCCCC=O

> <MMDid>
22446

> <Molecular_Formula>
C9H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.104465

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.6644    5.0000    0.0000 C   0  0
   11.3790    5.4126    0.0000 C   0  0
   11.3790    6.2376    0.0000 O   0  0
    9.9500    5.4125    0.0000 C   0  0
    9.1250    5.4125    0.0000 C   0  0
    8.3000    5.4125    0.0000 C   0  0
    7.4750    5.4125    0.0000 C   0  0
    6.6500    5.4125    0.0000 C   0  0
    5.8250    5.4125    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  2  3  2  0
  1  4  2  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000050

> <Synonyms>
LMFA06000050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000050

> <Canonical_Smiles>
O=C\C=C\C#CC#CC#C

> <MMDid>
22447

> <Molecular_Formula>
C9H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.026215

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000053

> <Synonyms>
LMFA06000053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000053

> <Canonical_Smiles>
CCCCCCC\C=C\C=O

> <MMDid>
22448

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000054

> <Synonyms>
LMFA06000054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000054

> <Canonical_Smiles>
CCCCCC\C=C\CC=O

> <MMDid>
22449

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000055

> <Synonyms>
LMFA06000055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000055

> <Canonical_Smiles>
CCCC\C=C\CCCC=O

> <MMDid>
22450

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000056

> <Synonyms>
LMFA06000056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000056

> <Canonical_Smiles>
CCC\C=C\CCCCC=O

> <MMDid>
22451

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000057

> <Synonyms>
LMFA06000057

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000057

> <Canonical_Smiles>
CCCCC\C=C\C=C\C=O

> <MMDid>
22452

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000058

> <Synonyms>
LMFA06000058

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000058

> <Canonical_Smiles>
CCC\C=C\CC\C=C\C=O

> <MMDid>
22453

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000059

> <Synonyms>
LMFA06000059

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000059

> <Canonical_Smiles>
CC\C=C\C\C=C\CCC=O

> <MMDid>
22454

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000060

> <Synonyms>
LMFA06000060

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000060

> <Canonical_Smiles>
CC\C=C\C\C=C\C=C\C=O

> <MMDid>
22455

> <Molecular_Formula>
C10H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.104465

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    6.4290    5.0000    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2869    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   11.4303    6.2375    0.0000 O   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000061

> <Synonyms>
LMFA06000061

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000061

> <Canonical_Smiles>
C\C=C\C=C\C=C\C=C\C=O

> <MMDid>
22456

> <Molecular_Formula>
C10H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.088815

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
   11.2684    5.0000    0.0000 C   0  0
   11.9829    5.4126    0.0000 C   0  0
   11.9829    6.2376    0.0000 O   0  0
   10.5539    5.4125    0.0000 C   0  0
    9.7289    5.4125    0.0000 C   0  0
    8.9039    5.4125    0.0000 C   0  0
    8.0789    5.4125    0.0000 C   0  0
    7.2539    5.4125    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  1  1  0
  2  3  2  0
  4  1  2  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000062

> <Synonyms>
LMFA06000062

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000062

> <Canonical_Smiles>
C\C=C\C#CC#C\C=C\C=O

> <MMDid>
22457

> <Molecular_Formula>
C10H8O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.057515

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    9.9499    5.0000    0.0000 C   0  0
   10.6644    5.4126    0.0000 C   0  0
   11.3790    5.0000    0.0000 C   0  0
   12.0935    5.4126    0.0000 C   0  0
   12.0935    6.2375    0.0000 O   0  0
    9.1249    5.0000    0.0000 C   0  0
    8.2999    5.0000    0.0000 C   0  0
    7.4750    5.0000    0.0000 C   0  0
    6.6500    5.0000    0.0000 C   0  0
    5.8250    5.0000    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  2  0
  1  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000063

> <Synonyms>
LMFA06000063

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000063

> <Canonical_Smiles>
CC#CC#CC#C\C=C\C=O

> <MMDid>
22458

> <Molecular_Formula>
C10H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.041865

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
  1 12  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMFA06000064
DB04093

> <Synonyms>
LMFA06000064
Undecanal

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMFA06000064

> <Canonical_Smiles>
CCCCCCCCCCC=O

> <MMDid>
22459

> <Molecular_Formula>
C11H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.167065

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
  1 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000065

> <Synonyms>
LMFA06000065

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000065

> <Canonical_Smiles>
CCCCCCCC\C=C\C=O

> <MMDid>
22460

> <Molecular_Formula>
C11H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.151415

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
  1 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000066

> <Synonyms>
LMFA06000066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000066

> <Canonical_Smiles>
CCCCCC\C=C\CCC=O

> <MMDid>
22461

> <Molecular_Formula>
C11H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.151415

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
  1 12  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000067

> <Synonyms>
LMFA06000067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000067

> <Canonical_Smiles>
C=CCCCCCCCCC=O

> <MMDid>
22462

> <Molecular_Formula>
C11H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.151415

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
  1 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000068

> <Synonyms>
LMFA06000068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000068

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C=O

> <MMDid>
22463

> <Molecular_Formula>
C11H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.135765

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    5.7144    5.0000    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0014    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.1448    6.2375    0.0000 O   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
  1 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000069

> <Synonyms>
LMFA06000069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000069

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C\C=O

> <MMDid>
22464

> <Molecular_Formula>
C11H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.120115

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   11.2683    5.4126    0.0000 C   0  0
   11.9828    5.0000    0.0000 C   0  0
   12.6974    5.4126    0.0000 C   0  0
   12.6974    6.2375    0.0000 O   0  0
   10.4434    5.4126    0.0000 C   0  0
    9.6184    5.4126    0.0000 C   0  0
    8.7934    5.4126    0.0000 C   0  0
    8.0789    5.0001    0.0000 C   0  0
    7.3644    5.4126    0.0000 C   0  0
    6.6500    5.0001    0.0000 C   0  0
    5.8250    5.0001    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  3  4  2  0
  1  5  1  0
  5  6  3  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
 11 12  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000070

> <Synonyms>
LMFA06000070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000070

> <Canonical_Smiles>
O=CCCC#CCCCCC#C

> <MMDid>
22465

> <Molecular_Formula>
C11H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.104465

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000072

> <Synonyms>
LMFA06000072

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000072

> <Canonical_Smiles>
CCCCCCCCC\C=C\C=O

> <MMDid>
22466

> <Molecular_Formula>
C12H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.167065

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.4289    5.0000    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    8.5724    5.4125    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
   10.0014    5.4125    0.0000 C   0  0
   10.7159    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1449    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   12.8593    6.2375    0.0000 O   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
 12  1  2  0
 13 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000073

> <Synonyms>
LMFA06000073

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000073

> <Canonical_Smiles>
C\C=C\C=C\C=C\C=C\C=C\C=O

> <MMDid>
22467

> <Molecular_Formula>
C12H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.104465

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    7.1433    5.0000    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 C   0  0
   13.5738    5.4125    0.0000 C   0  0
   13.5738    6.2375    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000074

> <Synonyms>
LMFA06000074

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000074

> <Canonical_Smiles>
CCCCCCCCCCCCC=O

> <MMDid>
22468

> <Molecular_Formula>
C13H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.198365

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    7.1433    5.0000    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 C   0  0
   13.5738    5.4125    0.0000 C   0  0
   13.5738    6.2375    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000075

> <Synonyms>
LMFA06000075

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000075

> <Canonical_Smiles>
CCCCCCCCCC\C=C\C=O

> <MMDid>
22469

> <Molecular_Formula>
C13H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.182715

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    7.1433    5.0000    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    9.2868    5.4125    0.0000 C   0  0
   10.0013    5.0000    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4303    5.0000    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   12.8593    5.0000    0.0000 C   0  0
   13.5738    5.4125    0.0000 C   0  0
   13.5738    6.2375    0.0000 O   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000076

> <Synonyms>
LMFA06000076

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000076

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C=C\C=O

> <MMDid>
22470

> <Molecular_Formula>
C13H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.151415

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   12.6973    5.4126    0.0000 C   0  0
   13.4118    5.0000    0.0000 C   0  0
   14.1263    5.4126    0.0000 C   0  0
   14.1263    6.2375    0.0000 O   0  0
   11.8723    5.4126    0.0000 C   0  0
   11.0473    5.4126    0.0000 C   0  0
   10.2223    5.4126    0.0000 C   0  0
    9.3973    5.4126    0.0000 C   0  0
    8.5723    5.4126    0.0000 C   0  0
    7.8578    5.0001    0.0000 C   0  0
    7.1434    5.4126    0.0000 C   0  0
    6.4289    5.0001    0.0000 C   0  0
    5.7144    5.4126    0.0000 C   0  0
    5.0000    5.0001    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  3  4  2  0
  1  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000077

> <Synonyms>
LMFA06000077

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000077

> <Canonical_Smiles>
CCCCCCC#CC#C\C=C\C=O

> <MMDid>
22471

> <Molecular_Formula>
C13H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.120115

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.8578    5.0000    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   14.2883    5.4125    0.0000 C   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000079

> <Synonyms>
LMFA06000079

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000079

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C=O

> <MMDid>
22472

> <Molecular_Formula>
C14H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.198365

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.8578    5.0000    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   14.2883    5.4125    0.0000 C   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000080

> <Synonyms>
LMFA06000080

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000080

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCC=O

> <MMDid>
22473

> <Molecular_Formula>
C14H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.198365

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.8578    5.0000    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   14.2883    5.4125    0.0000 C   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000081

> <Synonyms>
LMFA06000081

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000081

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCC=O

> <MMDid>
22474

> <Molecular_Formula>
C14H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.198365

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.8578    5.0000    0.0000 C   0  0
    9.2868    5.0000    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
   10.0013    5.4125    0.0000 C   0  0
   10.7158    5.0000    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1448    5.0000    0.0000 C   0  0
   12.8593    5.4125    0.0000 C   0  0
   13.5738    5.0000    0.0000 C   0  0
   14.2883    5.4125    0.0000 C   0  0
   14.2883    6.2375    0.0000 O   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000082

> <Synonyms>
LMFA06000082

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000082

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCC=O

> <MMDid>
22475

> <Molecular_Formula>
C14H24O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.182715

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000084

> <Synonyms>
LMFA06000084

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000084

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCCC=O

> <MMDid>
22476

> <Molecular_Formula>
C15H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.214015

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000085

> <Synonyms>
LMFA06000085

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000085

> <Canonical_Smiles>
CCCCCCCCCC\C=C\C=C\C=O

> <MMDid>
22477

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000086

> <Synonyms>
LMFA06000086

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000086

> <Canonical_Smiles>
CCCC\C=C\CCC\C=C\CCCC=O

> <MMDid>
22478

> <Molecular_Formula>
C15H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.198365

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    8.5722    5.0000    0.0000 C   0  0
   10.0012    5.0000    0.0000 C   0  0
    9.2867    5.4125    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   11.4302    5.0000    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.0027    6.2375    0.0000 O   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  2  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000087

> <Synonyms>
LMFA06000087

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000087

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\CCCCC=O

> <MMDid>
22479

> <Molecular_Formula>
C15H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.167065

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000090

> <Synonyms>
LMFA06000090

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000090

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCC=O

> <MMDid>
22480

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000091

> <Synonyms>
LMFA06000091

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000091

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC=O

> <MMDid>
22481

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000092

> <Synonyms>
LMFA06000092

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000092

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCCCC=O

> <MMDid>
22482

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000093

> <Synonyms>
LMFA06000093

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000093

> <Canonical_Smiles>
CCCC\C=C\CCC\C=C\CCCCC=O

> <MMDid>
22483

> <Molecular_Formula>
C16H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.214015

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000094

> <Synonyms>
LMFA06000094

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000094

> <Canonical_Smiles>
CCC\C=C\C=C\CCCCCCCCC=O

> <MMDid>
22484

> <Molecular_Formula>
C16H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.214015

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000095

> <Synonyms>
LMFA06000095

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000095

> <Canonical_Smiles>
CC\C=C\C=C\CCCCCCCCCC=O

> <MMDid>
22485

> <Molecular_Formula>
C16H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.214015

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    9.2867    5.0000    0.0000 C   0  0
   10.7157    5.0000    0.0000 C   0  0
   10.0012    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   12.1447    5.0000    0.0000 C   0  0
   12.8592    5.4125    0.0000 C   0  0
   13.5737    5.0000    0.0000 C   0  0
   14.2882    5.4125    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   15.7173    5.4125    0.0000 C   0  0
   15.7173    6.2375    0.0000 O   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000096

> <Synonyms>
LMFA06000096

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000096

> <Canonical_Smiles>
CCCC\C=C\CCC\C=C\C=C\CCC=O

> <MMDid>
22486

> <Molecular_Formula>
C16H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.198365

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
   10.0012    5.0000    0.0000 C   0  0
   11.4301    5.0000    0.0000 C   0  0
   10.7157    5.4125    0.0000 C   0  0
   12.1447    5.4125    0.0000 C   0  0
   12.8592    5.0000    0.0000 C   0  0
   13.5737    5.4125    0.0000 C   0  0
   14.2882    5.0000    0.0000 C   0  0
   15.0027    5.4125    0.0000 C   0  0
   15.7172    5.0000    0.0000 C   0  0
   16.4317    5.4125    0.0000 C   0  0
   16.4317    6.2375    0.0000 O   0  0
    9.2867    5.4125    0.0000 C   0  0
    8.5723    5.0000    0.0000 C   0  0
    7.8578    5.4125    0.0000 C   0  0
    7.1433    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0000    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000097

> <Synonyms>
LMFA06000097

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000097

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC=O

> <MMDid>
22487

> <Molecular_Formula>
C17H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.260965

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.7155    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
   14.2880    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4315    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.1460    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000099

> <Synonyms>
LMFA06000099

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000099

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC=O

> <MMDid>
22488

> <Molecular_Formula>
C18H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.260965

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.7155    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
   14.2880    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4315    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.1460    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000100

> <Synonyms>
LMFA06000100

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000100

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC=O

> <MMDid>
22489

> <Molecular_Formula>
C18H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.260965

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.7155    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
   14.2880    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4315    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.1460    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000101

> <Synonyms>
LMFA06000101

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000101

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCC=O

> <MMDid>
22490

> <Molecular_Formula>
C18H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.245315

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   10.7155    5.0000    0.0000 C   0  0
   12.1445    5.0000    0.0000 C   0  0
   11.4300    5.4125    0.0000 C   0  0
   12.8590    5.4125    0.0000 C   0  0
   13.5735    5.0000    0.0000 C   0  0
   14.2880    5.4125    0.0000 C   0  0
   15.0025    5.0000    0.0000 C   0  0
   15.7170    5.4125    0.0000 C   0  0
   16.4315    5.0000    0.0000 C   0  0
   17.1460    5.4125    0.0000 C   0  0
   17.1460    6.2375    0.0000 O   0  0
   10.0011    5.4125    0.0000 C   0  0
    9.2866    5.0000    0.0000 C   0  0
    8.5722    5.4125    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1433    5.4125    0.0000 C   0  0
    6.4289    5.0000    0.0000 C   0  0
    5.7144    5.4125    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  2  0
 12  1  1  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000102

> <Synonyms>
LMFA06000102

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000102

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCCCCCC=O

> <MMDid>
22491

> <Molecular_Formula>
C18H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.229665

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5738    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   14.2883    7.4749    0.0000 O   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 21 22  2  0
 23 20  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000104

> <Synonyms>
LMFA06000104

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000104

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC=O

> <MMDid>
22492

> <Molecular_Formula>
C24H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.354865

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5724    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0014    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5738    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5724    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   14.2883    7.4749    0.0000 O   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 21 22  2  0
 23 20  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000105

> <Synonyms>
LMFA06000105

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000105

> <Canonical_Smiles>
CCCCCCC\C=C\CCCCCCCCCCCCCCC=O

> <MMDid>
22493

> <Molecular_Formula>
C24H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.354865

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4290    5.4125    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    7.1435    6.6500    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5725    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0015    6.6500    0.0000 C   0  0
   10.7159    6.2375    0.0000 C   0  0
   11.4304    6.6500    0.0000 C   0  0
   12.1449    6.2375    0.0000 C   0  0
   12.8594    6.6500    0.0000 C   0  0
   13.5739    6.2375    0.0000 C   0  0
    7.1435    5.0000    0.0000 C   0  0
    7.8579    5.4125    0.0000 C   0  0
    8.5725    5.0000    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   14.2883    6.6500    0.0000 C   0  0
   14.2883    7.4750    0.0000 O   0  0
   10.0014    5.0001    0.0000 C   0  0
   10.7158    5.4125    0.0000 C   0  0
   11.4302    5.0001    0.0000 C   0  0
   12.1446    5.4125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17  4  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 16  1  0
 21 22  2  0
 23 20  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000106

> <Synonyms>
LMFA06000106

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000106

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC=O

> <MMDid>
22494

> <Molecular_Formula>
C25H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.386165

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   10.9488    5.4261    0.0000 C   0  0
   10.9488    6.1084    0.0000 O   0  0
   10.2054    5.0000    0.0000 C   0  0
    9.4618    5.4260    0.0000 C   0  0
    8.7181    5.4260    0.0000 C   0  0
    7.9746    5.0000    0.0000 C   0  0
    7.2310    5.4260    0.0000 C   0  0
    6.4873    5.0000    0.0000 C   0  0
    5.7437    5.4260    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA06000113

> <Synonyms>
LMFA06000113

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA06000113

> <Canonical_Smiles>
CCCCC\C=C/CC=O

> <MMDid>
22495

> <Molecular_Formula>
C9H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.120115

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    5.0000    6.3409    0.0000 C   0  0
    5.7122    6.7531    0.0000 C   0  0
    6.4245    6.3449    0.0000 C   0  0
    7.1368    6.7573    0.0000 C   0  0
    7.8489    6.3491    0.0000 C   0  0
    8.5612    6.7615    0.0000 C   0  0
    9.2735    6.3534    0.0000 C   0  0
    9.9858    6.7657    0.0000 C   0  0
   10.6979    6.3574    0.0000 C   0  0
   11.4102    6.7698    0.0000 C   0  0
   12.1224    6.3615    0.0000 C   0  0
   12.8346    6.7740    0.0000 C   0  0
   13.5469    6.3658    0.0000 C   0  0
   14.2591    6.7782    0.0000 C   0  0
   14.9714    6.3699    0.0000 C   0  0
   15.6837    6.7823    0.0000 C   0  0
   16.3960    6.3742    0.0000 O   0  0
    7.1387    5.0000    0.0000 C   0  0
    7.8509    5.4122    0.0000 C   0  0
    8.5631    5.0041    0.0000 C   0  0
    9.2753    5.4164    0.0000 C   0  0
    9.9875    5.0082    0.0000 C   0  0
   10.6998    5.4206    0.0000 C   0  0
   11.4121    5.0124    0.0000 C   0  0
   12.1244    5.4248    0.0000 C   0  0
   12.8365    5.0166    0.0000 C   0  0
   13.5488    5.4289    0.0000 C   0  0
   14.2611    5.0207    0.0000 C   0  0
   14.9734    5.4331    0.0000 C   0  0
   15.6856    5.0249    0.0000 C   0  0
   15.6819    7.6070    0.0000 O   0  0
   16.3960    5.4860    0.0000 C   0  0
 16 17  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
  2  3  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
  6  7  1  0
 25 26  1  0
 13 14  1  0
 26 27  1  0
  3  4  1  0
 27 28  1  0
 14 15  1  0
 28 29  1  0
  7  8  1  0
 29 30  1  0
 15 16  1  0
 16 31  2  0
 17 32  1  0
 32 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07010002

> <Synonyms>
LMFA07010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07010002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

> <MMDid>
22496

> <Molecular_Formula>
C30H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.45933

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    5.8147    6.0676    0.0000 C   0  0
    6.5368    6.4857    0.0000 C   0  0
    7.2589    6.0718    0.0000 C   0  0
    7.9808    6.4899    0.0000 C   0  0
    8.7030    6.0760    0.0000 C   0  0
    9.4250    6.4940    0.0000 C   0  0
   10.1472    6.0802    0.0000 C   0  0
   10.8692    6.4983    0.0000 C   0  0
   11.5911    6.0845    0.0000 C   0  0
   12.3134    6.5025    0.0000 C   0  0
   13.0353    6.0886    0.0000 C   0  0
   13.7575    6.5067    0.0000 C   0  0
   14.4795    6.0929    0.0000 C   0  0
   15.2016    6.5109    0.0000 C   0  0
   15.9237    6.0971    0.0000 C   0  0
   16.6458    6.5193    0.0000 C   0  0
   16.6416    7.3554    0.0000 O   0  0
   17.2113    6.1073    0.0000 O   0  0
    5.0000    5.0403    0.0000 C   0  0
    5.7224    5.4537    0.0000 C   0  0
    6.4442    5.0350    0.0000 C   0  0
    7.1664    5.4483    0.0000 C   0  0
    7.8883    5.0296    0.0000 C   0  0
    8.6106    5.4429    0.0000 C   0  0
    9.3324    5.0243    0.0000 C   0  0
   10.0548    5.4376    0.0000 C   0  0
   10.7766    5.0190    0.0000 C   0  0
   11.4990    5.4322    0.0000 C   0  0
   12.2208    5.0136    0.0000 C   0  0
   12.9430    5.4269    0.0000 C   0  0
   13.6647    5.0082    0.0000 C   0  0
   14.3872    5.4215    0.0000 C   0  0
   15.1089    5.0028    0.0000 C   0  0
   15.8338    5.4194    0.0000 C   0  0
   16.5572    5.0000    0.0000 C   0  0
   17.2113    5.3526    0.0000 C   0  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
  5  6  2  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
  6  7  1  0
 25 26  1  0
 13 14  1  0
 26 27  1  0
  3  4  1  0
 27 28  1  0
 14 15  1  0
 28 29  1  0
  7  8  1  0
 29 30  1  0
 15 16  1  0
 30 31  1  0
 31 32  1  0
 16 17  2  0
 32 33  1  0
  8  9  1  0
 33 34  1  0
 16 18  1  0
 34 35  1  0
 18 36  1  0
 36 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07010004

> <Synonyms>
LMFA07010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07010004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C\CCCC

> <MMDid>
22497

> <Molecular_Formula>
C34H66O2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.50628

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    6.4495    6.2305    0.0000 C   0  0
    7.1626    6.6433    0.0000 C   0  0
    7.8757    6.2347    0.0000 C   0  0
    8.5886    6.6475    0.0000 C   0  0
    9.3019    6.2387    0.0000 C   0  0
   10.0148    6.6517    0.0000 C   0  0
   10.7279    6.2429    0.0000 C   0  0
   11.4410    6.6559    0.0000 C   0  0
   12.1540    6.2472    0.0000 C   0  0
   12.8672    6.6600    0.0000 C   0  0
   13.5801    6.2512    0.0000 C   0  0
   14.2932    6.6641    0.0000 C   0  0
   15.0063    6.2554    0.0000 C   0  0
   15.7194    6.6684    0.0000 C   0  0
   16.4324    6.2597    0.0000 C   0  0
   17.1456    6.6766    0.0000 C   0  0
   17.1415    7.5023    0.0000 O   0  0
   17.8628    6.2676    0.0000 O   0  0
   17.1267    5.0000    0.0000 C   0  0
   16.4132    5.4121    0.0000 C   0  0
   15.7005    5.0026    0.0000 C   0  0
   14.9870    5.4146    0.0000 C   0  0
   14.2743    5.0052    0.0000 C   0  0
   13.5609    5.4172    0.0000 C   0  0
   12.8482    5.0079    0.0000 C   0  0
   12.1347    5.4199    0.0000 C   0  0
   11.4220    5.0105    0.0000 C   0  0
   10.7085    5.4225    0.0000 C   0  0
    9.9959    5.0131    0.0000 C   0  0
    9.2825    5.4251    0.0000 C   0  0
    8.5698    5.0158    0.0000 C   0  0
    7.8563    5.4279    0.0000 C   0  0
    7.1436    5.0184    0.0000 C   0  0
    6.4302    5.4305    0.0000 C   0  0
    5.7149    5.0178    0.0000 C   0  0
    5.0000    5.4307    0.0000 C   0  0
    5.7340    6.6424    0.0000 C   0  0
   17.8628    5.4012    0.0000 C   0  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  0
 32 33  1  0
 16 17  2  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 16 18  1  0
 35 36  1  0
  4  5  1  0
  1 37  1  0
 18 38  1  0
 38 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07010005

> <Synonyms>
LMFA07010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07010005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCCCCCCC\C=C\CCCCCCCCCC

> <MMDid>
22498

> <Molecular_Formula>
C36H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.53758

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    5.7167    6.3167    0.0000 C   0  0
    6.4307    6.7301    0.0000 C   0  0
    7.1449    6.3208    0.0000 C   0  0
    7.8590    6.7343    0.0000 C   0  0
    8.5731    6.3250    0.0000 C   0  0
    9.2873    6.7384    0.0000 C   0  0
   10.0014    6.3292    0.0000 C   0  0
   10.7156    6.7427    0.0000 C   0  0
   11.4297    6.3334    0.0000 C   0  0
   12.1438    6.7469    0.0000 C   0  0
   12.8580    6.3375    0.0000 C   0  0
   13.5720    6.7509    0.0000 C   0  0
   14.2863    6.3417    0.0000 C   0  0
   15.0003    6.7552    0.0000 C   0  0
   15.7146    6.3459    0.0000 C   0  0
   16.4286    6.7635    0.0000 C   0  0
   16.4244    7.5903    0.0000 O   0  0
   17.1470    6.3538    0.0000 O   0  0
    5.1014    5.0545    0.0000 C   0  0
    5.8164    5.4624    0.0000 C   0  0
    6.5297    5.0475    0.0000 C   0  0
    7.2447    5.4553    0.0000 C   0  0
    7.9578    5.0402    0.0000 C   0  0
    8.6730    5.4481    0.0000 C   0  0
    9.3861    5.0331    0.0000 C   0  0
   10.1011    5.4410    0.0000 C   0  0
   10.8144    5.0261    0.0000 C   0  0
   11.5294    5.4338    0.0000 C   0  0
   12.2427    5.0189    0.0000 C   0  0
   12.9577    5.4267    0.0000 C   0  0
   13.6708    5.0118    0.0000 C   0  0
   14.3859    5.4195    0.0000 C   0  0
   15.0991    5.0046    0.0000 C   0  0
   15.8168    5.4158    0.0000 C   0  0
   16.5314    5.0000    0.0000 C   0  0
    5.0000    6.7292    0.0000 C   0  0
   17.1470    5.4600    0.0000 C   0  0
  9 10  1  0
  2  3  1  0
 19 20  1  0
 10 11  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
  6  7  1  0
 25 26  1  0
 13 14  1  0
 26 27  1  0
  3  4  1  0
 27 28  1  0
 14 15  1  0
 28 29  1  0
  7  8  1  0
 29 30  1  0
 15 16  1  0
 30 31  1  0
 31 32  1  0
 16 17  2  0
 32 33  1  0
  8  9  1  0
 33 34  1  0
 16 18  1  0
 34 35  1  0
  4  5  1  0
  1 36  1  0
 18 37  1  0
 37 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07010006

> <Synonyms>
LMFA07010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07010006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22499

> <Molecular_Formula>
C35H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.53758

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   11.4652    6.1137    0.0000 C   0  0
   12.1825    6.5291    0.0000 C   0  0
   12.8999    6.1180    0.0000 C   0  0
   13.6172    6.5333    0.0000 C   0  0
   14.3346    6.1223    0.0000 C   0  0
   15.0519    6.5376    0.0000 C   0  0
   15.7693    6.1263    0.0000 C   0  0
   16.4867    6.5416    0.0000 C   0  0
   17.2040    6.1305    0.0000 C   0  0
   17.9214    6.5458    0.0000 C   0  0
   18.6386    6.1348    0.0000 C   0  0
   19.3561    6.5502    0.0000 C   0  0
   20.0734    6.1390    0.0000 C   0  0
   20.7908    6.5543    0.0000 C   0  0
   21.5105    6.1400    0.0000 O   0  0
   20.7898    7.3848    0.0000 O   0  0
   20.8210    5.0000    0.0000 C   0  0
   20.1056    5.4185    0.0000 C   0  0
   19.3863    5.0064    0.0000 C   0  0
   18.6708    5.4250    0.0000 C   0  0
   17.9517    5.0129    0.0000 C   0  0
   17.2362    5.4314    0.0000 C   0  0
   16.5170    5.0194    0.0000 C   0  0
   15.8014    5.4379    0.0000 C   0  0
   15.0823    5.0258    0.0000 C   0  0
   14.3668    5.4444    0.0000 C   0  0
   13.6477    5.0323    0.0000 C   0  0
   12.9322    5.4509    0.0000 C   0  0
   12.2130    5.0388    0.0000 C   0  0
   11.4974    5.4573    0.0000 C   0  0
   10.7782    5.0452    0.0000 C   0  0
   10.7419    6.5284    0.0000 C   0  0
   10.0260    6.1120    0.0000 C   0  0
    9.3067    6.5266    0.0000 C   0  0
    8.5836    6.1123    0.0000 C   0  0
    7.8676    6.5287    0.0000 C   0  0
    7.1445    6.1145    0.0000 C   0  0
    6.4284    6.5309    0.0000 C   0  0
    5.7139    6.1167    0.0000 C   0  0
    5.0000    6.5295    0.0000 C   0  0
   21.4937    5.4371    0.0000 C   0  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  0
 30 31  1  0
 14 16  2  0
  1 32  1  0
 32 33  1  0
  8  9  1  0
 33 34  1  0
 17 18  1  0
 34 35  1  0
  4  5  1  0
 35 36  1  0
 18 19  1  0
 36 37  1  0
  9 10  1  0
 37 38  1  0
 19 20  1  0
 38 39  1  0
  2  3  1  0
 39 40  1  0
 15 41  1  0
 41 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07010007

> <Synonyms>
LMFA07010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07010007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
22500

> <Molecular_Formula>
C39H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.60018

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   12.8619    6.2471    0.0000 C   0  0
   13.5745    6.6595    0.0000 C   0  0
   14.2870    6.2512    0.0000 C   0  0
   14.9995    6.6637    0.0000 C   0  0
   15.7120    6.2554    0.0000 C   0  0
   16.4246    6.6679    0.0000 C   0  0
   17.1371    6.2595    0.0000 C   0  0
   17.8496    6.6720    0.0000 C   0  0
   18.5622    6.2638    0.0000 C   0  0
   19.2747    6.6763    0.0000 C   0  0
   19.9872    6.2679    0.0000 C   0  0
   20.6997    6.6805    0.0000 C   0  0
   21.4123    6.2720    0.0000 C   0  0
   22.1248    6.6846    0.0000 C   0  0
   22.8398    6.2729    0.0000 O   0  0
   22.1238    7.5095    0.0000 O   0  0
   12.1370    5.0000    0.0000 C   0  0
   12.8496    5.4126    0.0000 C   0  0
   13.5622    5.0000    0.0000 C   0  0
   14.2746    5.4126    0.0000 C   0  0
   14.9872    5.0000    0.0000 C   0  0
   15.6998    5.4126    0.0000 C   0  0
   16.4122    5.0000    0.0000 C   0  0
   17.1249    5.4126    0.0000 C   0  0
   17.8374    5.0000    0.0000 C   0  0
   18.5499    5.4126    0.0000 C   0  0
   19.2624    5.0000    0.0000 C   0  0
   19.9749    5.4126    0.0000 C   0  0
   20.6875    5.0000    0.0000 C   0  0
   21.4000    5.4126    0.0000 C   0  0
   22.1125    5.0042    0.0000 C   0  0
   12.1434    6.6588    0.0000 C   0  0
   11.4325    6.2453    0.0000 C   0  0
   10.7180    6.6570    0.0000 C   0  0
    9.9995    6.2456    0.0000 C   0  0
    9.2885    6.6592    0.0000 C   0  0
    8.5701    6.2478    0.0000 C   0  0
    7.8590    6.6614    0.0000 C   0  0
    7.1490    6.2499    0.0000 C   0  0
    6.4295    6.6635    0.0000 C   0  0
    5.7195    6.2522    0.0000 C   0  0
    5.0000    6.6657    0.0000 C   0  0
   22.8398    5.3884    0.0000 C   0  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
  6  7  1  0
 25 26  1  0
 13 14  1  0
 26 27  1  0
  3  4  1  0
 27 28  1  0
 14 15  1  0
 28 29  1  0
  7  8  1  0
 29 30  1  0
 14 16  2  0
 30 31  1  0
  1 32  1  0
 32 33  1  0
  8  9  1  0
 33 34  1  0
 34 35  1  0
  4  5  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  9 10  1  0
 37 38  1  0
 18 19  1  0
 38 39  1  0
  2  3  1  0
 39 40  1  0
 19 20  1  0
 40 41  1  0
 10 11  1  0
 41 42  1  0
 15 43  1  0
 43 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07010008

> <Synonyms>
LMFA07010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07010008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC

> <MMDid>
22501

> <Molecular_Formula>
C41H82O2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.63148

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
   15.7848    8.4747    0.0000 O   0  0
   16.4720    6.7031    0.0000 C   0  0
   15.6783    6.7031    0.0000 C   0  0
    8.4367    8.5954    0.0000 O   0  0
    5.6875    7.8015    0.0000 C   0  0
    6.3748    7.4047    0.0000 C   0  0
    7.0620    7.8016    0.0000 C   0  0
    7.7495    7.4048    0.0000 C   0  0
    8.4368    7.8017    0.0000 C   0  0
    9.1242    7.4050    0.0000 S   0  0
    9.8374    7.8169    0.0000 C   0  0
   10.5508    7.4044    0.0000 C   0  0
   11.2379    7.8015    0.0000 N   0  0
   11.9258    6.6111    0.0000 O   0  0
   11.9254    7.4048    0.0000 C   0  0
   12.6127    7.8019    0.0000 C   0  0
   13.3259    7.3906    0.0000 C   0  0
   14.0132    7.7874    0.0000 N   0  0
   14.7005    6.5969    0.0000 O   0  0
   14.7005    7.3905    0.0000 C   0  0
   15.3879    7.7874    0.0000 C   0  0  1  0  0  0
   16.0752    7.3905    0.0000 C   0  0
   16.7626    7.7874    0.0000 C   0  0
   20.6446    7.3905    0.0000 O   0  0
   19.8509    7.7179    0.0000 P   0  0
   19.8509    8.5116    0.0000 O   0  0
   18.2687    8.5413    0.0000 O   0  0
   17.4751    7.3904    0.0000 O   0  0
   19.0625    7.3905    0.0000 O   0  0
   18.2688    7.7476    0.0000 P   0  0
   21.7570    7.3906    0.0000 C   0  0
   21.7570    6.4380    0.0000 C   0  0  2  0  0  0
   23.3445    6.4380    0.0000 C   0  0  1  0  0  0
   23.3445    9.4518    0.0000 N   0  0
   23.8108    8.8092    0.0000 C   0  0
   23.3445    8.1666    0.0000 N   0  0
   21.9024   10.3967    0.0000 N   0  0
   21.9024    9.6030    0.0000 C   0  0
   22.5898    9.2061    0.0000 C   0  0
   22.5898    8.4124    0.0000 C   0  0
   21.9023    8.0155    0.0000 N   0  0
   21.2150    8.4124    0.0000 C   0  0
   21.2151    9.2061    0.0000 N   0  0
    5.0000    7.4046    0.0000 C   0  0
   22.0263    5.9715    0.0000 C   0  0  1  0  0  0
   23.0728    5.9676    0.0000 C   0  0
   22.4859    6.8589    0.0000 O   0  0
   23.0728    5.2838    0.0000 O   0  0
   22.0263    5.2611    0.0000 O   0  0
   21.1729    5.7537    0.0000 P   0  0
   17.8548    7.0307    0.0000 O   0  0
   19.4375    7.0018    0.0000 O   0  0
   21.1729    6.4553    0.0000 O   0  0
   20.7378    5.0000    0.0000 O   0  0
   20.3775    5.4246    0.0000 O   0  0
 28 23  1  0
 21  1  1  6
 22  2  1  0
 22  3  1  0
  9  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 15 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 20 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 31 24  1  0
 29 25  1  0
 25 24  1  0
 26 25  2  0
 30 27  2  0
 30 28  1  0
 30 29  1  0
 32 31  1  0
 36 33  1  0
 40 36  1  0
 36 35  1  0
 35 34  2  0
 34 39  1  0
 38 37  1  0
 43 42  1  0
 42 41  2  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 38 43  2  0
  5 44  1  0
 46 48  1  0
 45 49  1  0
 49 50  1  0
 30 51  1  0
 25 52  1  0
 50 53  2  0
 50 54  1  0
 50 55  1  0
 32 47  1  0
 47 33  1  0
 45 46  1  1
 32 45  1  1
 33 46  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050001

> <Synonyms>
LMFA07050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050001

> <Canonical_Smiles>
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22502

> <Molecular_Formula>
C27H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.18838

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
   18.6788    7.7366    0.0000 O   0  0
   19.2201    6.3413    0.0000 C   0  0
   18.5950    6.3413    0.0000 C   0  0
   12.8916    7.8317    0.0000 O   0  0
   12.8916    7.2066    0.0000 C   0  0
   13.4329    6.8941    0.0000 S   0  0
   13.9947    7.2185    0.0000 C   0  0
   14.5565    6.8936    0.0000 C   0  0
   15.0977    7.2063    0.0000 N   0  0
   15.6394    6.2688    0.0000 O   0  0
   15.6392    6.8940    0.0000 C   0  0
   16.1804    7.2067    0.0000 C   0  0
   16.7422    6.8827    0.0000 C   0  0
   17.2835    7.1953    0.0000 N   0  0
   17.8248    6.2576    0.0000 O   0  0
   17.8248    6.8826    0.0000 C   0  0
   18.3662    7.1953    0.0000 C   0  0  1  0  0  0
   18.9075    6.8826    0.0000 C   0  0
   19.4489    7.1953    0.0000 C   0  0
   22.5063    6.8826    0.0000 O   0  0
   21.8812    7.1405    0.0000 P   0  0
   21.8812    7.7656    0.0000 O   0  0
   20.6351    7.7890    0.0000 O   0  0
   20.0100    6.8826    0.0000 O   0  0
   21.2602    6.8826    0.0000 O   0  0
   20.6351    7.1639    0.0000 P   0  0
   23.3825    6.8827    0.0000 C   0  0
   23.3825    6.1325    0.0000 C   0  0  2  0  0  0
   24.6327    6.1325    0.0000 C   0  0  1  0  0  0
   24.6327    8.5062    0.0000 N   0  0
   25.0000    8.0000    0.0000 C   0  0
   24.6327    7.4940    0.0000 N   0  0
   23.4970    9.2502    0.0000 N   0  0
   23.4970    8.6251    0.0000 C   0  0
   24.0383    8.3126    0.0000 C   0  0
   24.0383    7.6875    0.0000 C   0  0
   23.4970    7.3749    0.0000 N   0  0
   22.9556    7.6875    0.0000 C   0  0
   22.9557    8.3126    0.0000 N   0  0
   23.5945    5.7651    0.0000 C   0  0  1  0  0  0
   24.4188    5.7620    0.0000 C   0  0
   23.9566    6.4639    0.0000 O   0  0
   24.4188    5.2234    0.0000 O   0  0
   23.5945    5.2056    0.0000 O   0  0
   22.9225    5.5936    0.0000 P   0  0
   20.3092    6.5993    0.0000 O   0  0
   21.5557    6.5765    0.0000 O   0  0
   22.9225    6.1462    0.0000 O   0  0
   22.5798    5.0000    0.0000 O   0  0
   22.2960    5.3344    0.0000 O   0  0
   12.3655    6.9028    0.0000 C   0  0
   11.8394    7.2066    0.0000 C   0  0
   11.3133    6.9028    0.0000 C   0  0
   10.7872    7.2066    0.0000 C   0  0
   10.2611    6.9028    0.0000 C   0  0
    9.7350    7.2066    0.0000 C   0  0
    9.2089    6.9028    0.0000 C   0  0
    8.6828    7.2066    0.0000 C   0  0
    8.1566    6.9028    0.0000 C   0  0
    7.6306    7.2066    0.0000 C   0  0
    7.1044    6.9028    0.0000 C   0  0
    6.5784    7.2066    0.0000 C   0  0
    6.0522    6.9028    0.0000 C   0  0
    5.5261    7.2066    0.0000 C   0  0
    5.0000    6.9028    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050002

> <Synonyms>
LMFA07050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22503

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
   18.8950    7.6430    0.0000 O   0  0
   19.4178    6.2955    0.0000 C   0  0
   18.8141    6.2955    0.0000 C   0  0
   13.3056    7.7348    0.0000 O   0  0
   13.3057    7.1311    0.0000 C   0  0
   13.8285    6.8293    0.0000 S   0  0
   14.3710    7.1426    0.0000 C   0  0
   14.9136    6.8288    0.0000 C   0  0
   15.4364    7.1309    0.0000 N   0  0
   15.9596    6.2255    0.0000 O   0  0
   15.9594    6.8293    0.0000 C   0  0
   16.4821    7.1313    0.0000 C   0  0
   17.0246    6.8184    0.0000 C   0  0
   17.5474    7.1202    0.0000 N   0  0
   18.0702    6.2146    0.0000 O   0  0
   18.0702    6.8183    0.0000 C   0  0
   18.5931    7.1202    0.0000 C   0  0  1  0  0  0
   19.1159    6.8183    0.0000 C   0  0
   19.6388    7.1202    0.0000 C   0  0
   22.5916    6.8183    0.0000 O   0  0
   21.9879    7.0673    0.0000 P   0  0
   21.9879    7.6710    0.0000 O   0  0
   20.7844    7.6936    0.0000 O   0  0
   20.1807    6.8182    0.0000 O   0  0
   21.3882    6.8183    0.0000 O   0  0
   20.7844    7.0899    0.0000 P   0  0
   23.4378    6.8184    0.0000 C   0  0
   23.4378    6.0938    0.0000 C   0  0  2  0  0  0
   24.6453    6.0938    0.0000 C   0  0  1  0  0  0
   24.6453    8.3863    0.0000 N   0  0
   25.0000    7.8975    0.0000 C   0  0
   24.6453    7.4087    0.0000 N   0  0
   23.5484    9.1049    0.0000 N   0  0
   23.5484    8.5012    0.0000 C   0  0
   24.0712    8.1994    0.0000 C   0  0
   24.0712    7.5957    0.0000 C   0  0
   23.5483    7.2937    0.0000 N   0  0
   23.0256    7.5956    0.0000 C   0  0
   23.0256    8.1994    0.0000 N   0  0
   23.6426    5.7390    0.0000 C   0  0  1  0  0  0
   24.4387    5.7360    0.0000 C   0  0
   23.9923    6.4139    0.0000 O   0  0
   24.4387    5.2157    0.0000 O   0  0
   23.6426    5.1985    0.0000 O   0  0
   22.9936    5.5733    0.0000 P   0  0
   20.4696    6.5446    0.0000 O   0  0
   21.6734    6.5226    0.0000 O   0  0
   22.9936    6.1070    0.0000 O   0  0
   22.6626    5.0000    0.0000 O   0  0
   22.3885    5.3229    0.0000 O   0  0
   12.7976    6.8377    0.0000 C   0  0
   12.2894    7.1311    0.0000 C   0  0
   11.7814    6.8377    0.0000 C   0  0
   11.2732    7.1311    0.0000 C   0  0
   10.7651    6.8377    0.0000 C   0  0
   10.2570    7.1311    0.0000 C   0  0
    9.7489    6.8377    0.0000 C   0  0
    9.2408    7.1311    0.0000 C   0  0
    8.7326    6.8377    0.0000 C   0  0
    8.3003    7.0874    0.0000 C   0  0
    7.7930    7.0874    0.0000 C   0  0
    7.3275    6.8186    0.0000 C   0  0
    6.8620    7.0874    0.0000 C   0  0
    6.3965    6.8186    0.0000 C   0  0
    5.9310    7.0874    0.0000 C   0  0
    5.4655    6.8186    0.0000 C   0  0
    5.0000    7.0874    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 59 60  1  0
 60 61  2  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050003

> <Synonyms>
LMFA07050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050003

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22504

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
   19.3030    7.4664    0.0000 O   0  0
   19.7909    6.2089    0.0000 C   0  0
   19.2275    6.2089    0.0000 C   0  0
   14.0873    7.5521    0.0000 O   0  0
   14.0874    6.9887    0.0000 C   0  0
   14.5752    6.7071    0.0000 S   0  0
   15.0815    6.9995    0.0000 C   0  0
   15.5878    6.7065    0.0000 C   0  0
   16.0756    6.9885    0.0000 N   0  0
   16.5638    6.1437    0.0000 O   0  0
   16.5636    6.7070    0.0000 C   0  0
   17.0515    6.9889    0.0000 C   0  0
   17.5577    6.6969    0.0000 C   0  0
   18.0456    6.9786    0.0000 N   0  0
   18.5335    6.1334    0.0000 O   0  0
   18.5335    6.6968    0.0000 C   0  0
   19.0214    6.9786    0.0000 C   0  0  1  0  0  0
   19.5092    6.6968    0.0000 C   0  0
   19.9971    6.9786    0.0000 C   0  0
   22.7527    6.6968    0.0000 O   0  0
   22.1893    6.9292    0.0000 P   0  0
   22.1893    7.4926    0.0000 O   0  0
   21.0662    7.5137    0.0000 O   0  0
   20.5029    6.6967    0.0000 O   0  0
   21.6296    6.6968    0.0000 O   0  0
   21.0663    6.9503    0.0000 P   0  0
   23.5423    6.6969    0.0000 C   0  0
   23.5423    6.0207    0.0000 C   0  0  2  0  0  0
   24.6690    6.0207    0.0000 C   0  0  1  0  0  0
   24.6690    8.1600    0.0000 N   0  0
   25.0000    7.7038    0.0000 C   0  0
   24.6690    7.2477    0.0000 N   0  0
   23.6455    8.8306    0.0000 N   0  0
   23.6455    8.2672    0.0000 C   0  0
   24.1333    7.9857    0.0000 C   0  0
   24.1333    7.4222    0.0000 C   0  0
   23.6454    7.1405    0.0000 N   0  0
   23.1576    7.4220    0.0000 C   0  0
   23.1576    7.9857    0.0000 N   0  0
   23.7334    5.6896    0.0000 C   0  0  1  0  0  0
   24.4763    5.6869    0.0000 C   0  0
   24.0597    6.3194    0.0000 O   0  0
   24.4763    5.2013    0.0000 O   0  0
   23.7334    5.1853    0.0000 O   0  0
   23.1277    5.5350    0.0000 P   0  0
   20.7725    6.4414    0.0000 O   0  0
   21.8959    6.4208    0.0000 O   0  0
   23.1277    6.0330    0.0000 O   0  0
   22.8188    5.0000    0.0000 O   0  0
   22.5630    5.3013    0.0000 O   0  0
   13.5470    6.6768    0.0000 C   0  0
   13.0066    6.9887    0.0000 C   0  0
   12.4661    6.6768    0.0000 C   0  0
   11.9257    6.9887    0.0000 C   0  0
   11.3853    6.6768    0.0000 C   0  0
   10.8449    6.9887    0.0000 C   0  0
   10.3045    6.6768    0.0000 C   0  0
    9.7641    6.9887    0.0000 C   0  0
    9.2237    6.6768    0.0000 C   0  0
    8.6833    6.9887    0.0000 C   0  0
    8.1429    6.6768    0.0000 C   0  0
    7.6025    6.9887    0.0000 C   0  0
    7.0621    6.6768    0.0000 C   0  0
    6.5217    6.9887    0.0000 C   0  0
    5.9813    6.6768    0.0000 C   0  0
    5.4907    6.9600    0.0000 C   0  0
    5.0000    6.6768    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050004

> <Synonyms>
LMFA07050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22505

> <Molecular_Formula>
C39H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1033.37618

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
   18.2409    7.9262    0.0000 O   0  0
   18.8197    6.4342    0.0000 C   0  0
   18.1512    6.4342    0.0000 C   0  0
   12.0527    8.0278    0.0000 O   0  0
   12.0527    7.3595    0.0000 C   0  0
   12.6316    7.0254    0.0000 S   0  0
   13.2322    7.3722    0.0000 C   0  0
   13.8329    7.0247    0.0000 C   0  0
   14.4117    7.3591    0.0000 N   0  0
   14.9908    6.3568    0.0000 O   0  0
   14.9907    7.0252    0.0000 C   0  0
   15.5694    7.3596    0.0000 C   0  0
   16.1701    7.0132    0.0000 C   0  0
   16.7489    7.3474    0.0000 N   0  0
   17.3277    6.3447    0.0000 O   0  0
   17.3277    7.0132    0.0000 C   0  0
   17.9067    7.3474    0.0000 C   0  0  1  0  0  0
   18.4853    7.0132    0.0000 C   0  0
   19.0643    7.3474    0.0000 C   0  0
   22.3336    7.0132    0.0000 O   0  0
   21.6653    7.2888    0.0000 P   0  0
   21.6653    7.9572    0.0000 O   0  0
   20.3327    7.9822    0.0000 O   0  0
   19.6644    7.0129    0.0000 O   0  0
   21.0013    7.0132    0.0000 O   0  0
   20.3327    7.3139    0.0000 P   0  0
   23.2704    7.0132    0.0000 C   0  0
   23.2704    6.2109    0.0000 C   0  0  2  0  0  0
   24.6073    6.2109    0.0000 C   0  0  1  0  0  0
   24.6073    8.7491    0.0000 N   0  0
   25.0000    8.2079    0.0000 C   0  0
   24.6073    7.6668    0.0000 N   0  0
   23.3929    9.5447    0.0000 N   0  0
   23.3929    8.8763    0.0000 C   0  0
   23.9717    8.5422    0.0000 C   0  0
   23.9717    7.8738    0.0000 C   0  0
   23.3928    7.5395    0.0000 N   0  0
   22.8140    7.8736    0.0000 C   0  0
   22.8141    8.5422    0.0000 N   0  0
   23.4972    5.8181    0.0000 C   0  0  1  0  0  0
   24.3785    5.8149    0.0000 C   0  0
   23.8843    6.5654    0.0000 O   0  0
   24.3785    5.2388    0.0000 O   0  0
   23.4972    5.2199    0.0000 O   0  0
   22.7786    5.6347    0.0000 P   0  0
   19.9841    6.7101    0.0000 O   0  0
   21.3171    6.6857    0.0000 O   0  0
   22.7786    6.2255    0.0000 O   0  0
   22.4121    5.0000    0.0000 O   0  0
   22.1087    5.3575    0.0000 O   0  0
   11.4115    6.9893    0.0000 C   0  0
   10.7704    7.3595    0.0000 C   0  0
   10.1293    6.9893    0.0000 C   0  0
    9.4881    7.3595    0.0000 C   0  0
    8.8469    6.9893    0.0000 C   0  0
    8.2058    7.3595    0.0000 C   0  0
    7.5646    6.9893    0.0000 C   0  0
    6.9235    7.3595    0.0000 C   0  0
    6.2823    6.9893    0.0000 C   0  0
    5.6411    7.3595    0.0000 C   0  0
    5.0000    6.9893    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050005

> <Synonyms>
LMFA07050005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050005

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22506

> <Molecular_Formula>
C33H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.28228

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
   18.6481    7.7500    0.0000 O   0  0
   19.1921    6.3479    0.0000 C   0  0
   18.5639    6.3479    0.0000 C   0  0
   12.8327    7.8455    0.0000 O   0  0
   12.8328    7.2174    0.0000 C   0  0
   13.3768    6.9033    0.0000 S   0  0
   13.9412    7.2294    0.0000 C   0  0
   14.5058    6.9028    0.0000 C   0  0
   15.0497    7.2171    0.0000 N   0  0
   15.5940    6.2751    0.0000 O   0  0
   15.5937    6.9032    0.0000 C   0  0
   16.1376    7.2175    0.0000 C   0  0
   16.7021    6.8919    0.0000 C   0  0
   17.2461    7.2061    0.0000 N   0  0
   17.7900    6.2638    0.0000 O   0  0
   17.7900    6.8919    0.0000 C   0  0
   18.3340    7.2061    0.0000 C   0  0  1  0  0  0
   18.8779    6.8919    0.0000 C   0  0
   19.4219    7.2061    0.0000 C   0  0
   22.4942    6.8919    0.0000 O   0  0
   21.8662    7.1509    0.0000 P   0  0
   21.8662    7.7791    0.0000 O   0  0
   20.6139    7.8026    0.0000 O   0  0
   19.9859    6.8917    0.0000 O   0  0
   21.2422    6.8919    0.0000 O   0  0
   20.6140    7.1745    0.0000 P   0  0
   23.3746    6.8919    0.0000 C   0  0
   23.3746    6.1381    0.0000 C   0  0  2  0  0  0
   24.6310    6.1381    0.0000 C   0  0  1  0  0  0
   24.6310    8.5232    0.0000 N   0  0
   25.0000    8.0146    0.0000 C   0  0
   24.6310    7.5061    0.0000 N   0  0
   23.4898    9.2709    0.0000 N   0  0
   23.4898    8.6427    0.0000 C   0  0
   24.0337    8.3288    0.0000 C   0  0
   24.0337    7.7007    0.0000 C   0  0
   23.4897    7.3865    0.0000 N   0  0
   22.9457    7.7005    0.0000 C   0  0
   22.9458    8.3288    0.0000 N   0  0
   23.5877    5.7688    0.0000 C   0  0  1  0  0  0
   24.4161    5.7658    0.0000 C   0  0
   23.9515    6.4711    0.0000 O   0  0
   24.4161    5.2245    0.0000 O   0  0
   23.5877    5.2066    0.0000 O   0  0
   22.9124    5.5965    0.0000 P   0  0
   20.2864    6.6071    0.0000 O   0  0
   21.5389    6.5842    0.0000 O   0  0
   22.9124    6.1518    0.0000 O   0  0
   22.5681    5.0000    0.0000 O   0  0
   22.2829    5.3360    0.0000 O   0  0
   12.2303    6.8695    0.0000 C   0  0
   11.6277    7.2174    0.0000 C   0  0
   11.0252    6.8695    0.0000 C   0  0
   10.4227    7.2174    0.0000 C   0  0
    9.8201    6.8695    0.0000 C   0  0
    9.2176    7.2174    0.0000 C   0  0
    8.6151    6.8695    0.0000 C   0  0
    8.0126    7.2174    0.0000 C   0  0
    7.4100    6.8695    0.0000 C   0  0
    6.8075    7.2174    0.0000 C   0  0
    6.2051    6.8695    0.0000 C   0  0
    5.6025    7.2174    0.0000 C   0  0
    5.0000    6.8695    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050008

> <Synonyms>
LMFA07050008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050008

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22507

> <Molecular_Formula>
C35H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.31358

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
   18.2409    7.9262    0.0000 O   0  0
   18.8197    6.4342    0.0000 C   0  0
   18.1513    6.4342    0.0000 C   0  0
   12.0526    8.0279    0.0000 O   0  0
   12.0527    7.3596    0.0000 C   0  0
   12.6315    7.0253    0.0000 S   0  0
   13.2322    7.3722    0.0000 C   0  0
   13.8329    7.0247    0.0000 C   0  0
   14.4117    7.3592    0.0000 N   0  0
   14.9910    6.3568    0.0000 O   0  0
   14.9907    7.0252    0.0000 C   0  0
   15.5695    7.3597    0.0000 C   0  0
   16.1701    7.0132    0.0000 C   0  0
   16.7489    7.3474    0.0000 N   0  0
   17.3278    6.3448    0.0000 O   0  0
   17.3278    7.0132    0.0000 C   0  0
   17.9066    7.3474    0.0000 C   0  0  1  0  0  0
   18.4855    7.0132    0.0000 C   0  0
   19.0644    7.3474    0.0000 C   0  0
   22.3337    7.0132    0.0000 O   0  0
   21.6653    7.2888    0.0000 P   0  0
   21.6653    7.9572    0.0000 O   0  0
   20.3327    7.9823    0.0000 O   0  0
   19.6644    7.0129    0.0000 O   0  0
   21.0013    7.0132    0.0000 O   0  0
   20.3328    7.3138    0.0000 P   0  0
   23.2704    7.0132    0.0000 C   0  0
   23.2704    6.2110    0.0000 C   0  0  2  0  0  0
   24.6074    6.2110    0.0000 C   0  0  1  0  0  0
   24.6074    8.7491    0.0000 N   0  0
   25.0000    8.2078    0.0000 C   0  0
   24.6074    7.6668    0.0000 N   0  0
   23.3930    9.5446    0.0000 N   0  0
   23.3930    8.8764    0.0000 C   0  0
   23.9718    8.5422    0.0000 C   0  0
   23.9718    7.8738    0.0000 C   0  0
   23.3929    7.5395    0.0000 N   0  0
   22.8141    7.8737    0.0000 C   0  0
   22.8141    8.5422    0.0000 N   0  0
   23.4972    5.8181    0.0000 C   0  0  1  0  0  0
   24.3787    5.8149    0.0000 C   0  0
   23.8844    6.5654    0.0000 O   0  0
   24.3787    5.2388    0.0000 O   0  0
   23.4972    5.2199    0.0000 O   0  0
   22.7786    5.6347    0.0000 P   0  0
   19.9843    6.7101    0.0000 O   0  0
   21.3171    6.6857    0.0000 O   0  0
   22.7786    6.2255    0.0000 O   0  0
   22.4121    5.0000    0.0000 O   0  0
   22.1087    5.3574    0.0000 O   0  0
   11.4116    6.9894    0.0000 C   0  0
   10.7704    7.3596    0.0000 C   0  0
   10.1293    6.9894    0.0000 C   0  0
    9.4880    7.3596    0.0000 C   0  0
    8.8469    6.9894    0.0000 C   0  0
    8.2057    7.3596    0.0000 C   0  0
    7.5646    6.9894    0.0000 C   0  0
    6.9234    7.3596    0.0000 C   0  0
    6.2823    6.9894    0.0000 C   0  0
    5.6411    7.3596    0.0000 C   0  0
    5.0000    6.9894    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  2  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050010

> <Synonyms>
LMFA07050010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050010

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22508

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
   18.2409    7.9262    0.0000 O   0  0
   18.8197    6.4343    0.0000 C   0  0
   18.1513    6.4343    0.0000 C   0  0
   12.0527    8.0279    0.0000 O   0  0
   12.0527    7.3595    0.0000 C   0  0
   12.6316    7.0254    0.0000 S   0  0
   13.2322    7.3722    0.0000 C   0  0
   13.8329    7.0247    0.0000 C   0  0
   14.4117    7.3592    0.0000 N   0  0
   14.9910    6.3568    0.0000 O   0  0
   14.9907    7.0252    0.0000 C   0  0
   15.5695    7.3597    0.0000 C   0  0
   16.1701    7.0132    0.0000 C   0  0
   16.7490    7.3474    0.0000 N   0  0
   17.3278    6.3448    0.0000 O   0  0
   17.3278    7.0131    0.0000 C   0  0
   17.9067    7.3474    0.0000 C   0  0  1  0  0  0
   18.4854    7.0131    0.0000 C   0  0
   19.0643    7.3474    0.0000 C   0  0
   22.3336    7.0131    0.0000 O   0  0
   21.6652    7.2889    0.0000 P   0  0
   21.6652    7.9573    0.0000 O   0  0
   20.3327    7.9823    0.0000 O   0  0
   19.6644    7.0130    0.0000 O   0  0
   21.0013    7.0131    0.0000 O   0  0
   20.3328    7.3139    0.0000 P   0  0
   23.2704    7.0132    0.0000 C   0  0
   23.2704    6.2110    0.0000 C   0  0  2  0  0  0
   24.6074    6.2110    0.0000 C   0  0  1  0  0  0
   24.6074    8.7491    0.0000 N   0  0
   25.0000    8.2078    0.0000 C   0  0
   24.6074    7.6668    0.0000 N   0  0
   23.3929    9.5447    0.0000 N   0  0
   23.3929    8.8763    0.0000 C   0  0
   23.9717    8.5422    0.0000 C   0  0
   23.9717    7.8738    0.0000 C   0  0
   23.3929    7.5396    0.0000 N   0  0
   22.8140    7.8736    0.0000 C   0  0
   22.8141    8.5422    0.0000 N   0  0
   23.4972    5.8181    0.0000 C   0  0  1  0  0  0
   24.3786    5.8149    0.0000 C   0  0
   23.8843    6.5654    0.0000 O   0  0
   24.3786    5.2389    0.0000 O   0  0
   23.4972    5.2199    0.0000 O   0  0
   22.7786    5.6347    0.0000 P   0  0
   19.9842    6.7101    0.0000 O   0  0
   21.3171    6.6857    0.0000 O   0  0
   22.7786    6.2256    0.0000 O   0  0
   22.4121    5.0000    0.0000 O   0  0
   22.1087    5.3574    0.0000 O   0  0
   11.4116    6.9893    0.0000 C   0  0
   10.7704    7.3595    0.0000 C   0  0  2  0  0  0
   10.1292    6.9893    0.0000 C   0  0
    9.4881    7.3595    0.0000 C   0  0
    8.8469    6.9893    0.0000 C   0  0
    8.2058    7.3595    0.0000 C   0  0
    7.5646    6.9893    0.0000 C   0  0
    6.9235    7.3595    0.0000 C   0  0
    6.2823    6.9893    0.0000 C   0  0
    5.6412    7.3595    0.0000 C   0  0
    5.0000    6.9893    0.0000 C   0  0
   10.7671    7.9286    0.0000 O   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 52 62  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050012

> <Synonyms>
LMFA07050012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050012

> <Canonical_Smiles>
CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22509

> <Molecular_Formula>
C33H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
965.277195

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
   18.2409    7.9262    0.0000 O   0  0
   18.8197    6.4342    0.0000 C   0  0
   18.1513    6.4342    0.0000 C   0  0
   12.0527    8.0278    0.0000 O   0  0
   12.0527    7.3595    0.0000 C   0  0
   12.6316    7.0253    0.0000 S   0  0
   13.2322    7.3723    0.0000 C   0  0
   13.8329    7.0247    0.0000 C   0  0
   14.4117    7.3592    0.0000 N   0  0
   14.9909    6.3568    0.0000 O   0  0
   14.9907    7.0251    0.0000 C   0  0
   15.5695    7.3597    0.0000 C   0  0
   16.1702    7.0132    0.0000 C   0  0
   16.7490    7.3474    0.0000 N   0  0
   17.3278    6.3447    0.0000 O   0  0
   17.3278    7.0132    0.0000 C   0  0
   17.9067    7.3474    0.0000 C   0  0  1  0  0  0
   18.4854    7.0132    0.0000 C   0  0
   19.0643    7.3474    0.0000 C   0  0
   22.3337    7.0132    0.0000 O   0  0
   21.6652    7.2889    0.0000 P   0  0
   21.6652    7.9572    0.0000 O   0  0
   20.3327    7.9823    0.0000 O   0  0
   19.6645    7.0130    0.0000 O   0  0
   21.0012    7.0132    0.0000 O   0  0
   20.3328    7.3138    0.0000 P   0  0
   23.2705    7.0132    0.0000 C   0  0
   23.2705    6.2110    0.0000 C   0  0  2  0  0  0
   24.6074    6.2110    0.0000 C   0  0  1  0  0  0
   24.6074    8.7490    0.0000 N   0  0
   25.0000    8.2078    0.0000 C   0  0
   24.6074    7.6667    0.0000 N   0  0
   23.3930    9.5447    0.0000 N   0  0
   23.3930    8.8763    0.0000 C   0  0
   23.9717    8.5422    0.0000 C   0  0
   23.9717    7.8738    0.0000 C   0  0
   23.3929    7.5395    0.0000 N   0  0
   22.8141    7.8736    0.0000 C   0  0
   22.8141    8.5422    0.0000 N   0  0
   23.4973    5.8181    0.0000 C   0  0  1  0  0  0
   24.3787    5.8148    0.0000 C   0  0
   23.8844    6.5654    0.0000 O   0  0
   24.3787    5.2388    0.0000 O   0  0
   23.4973    5.2199    0.0000 O   0  0
   22.7787    5.6348    0.0000 P   0  0
   19.9842    6.7101    0.0000 O   0  0
   21.3171    6.6857    0.0000 O   0  0
   22.7787    6.2256    0.0000 O   0  0
   22.4122    5.0000    0.0000 O   0  0
   22.1087    5.3575    0.0000 O   0  0
   11.4116    6.9894    0.0000 C   0  0
   10.7704    7.3595    0.0000 C   0  0
   10.1293    6.9894    0.0000 C   0  0
    9.4881    7.3595    0.0000 C   0  0
    8.8470    6.9894    0.0000 C   0  0
    8.2058    7.3595    0.0000 C   0  0
    7.5646    6.9894    0.0000 C   0  0
    6.9234    7.3595    0.0000 C   0  0
    6.2824    6.9894    0.0000 C   0  0
    5.6412    7.3595    0.0000 C   0  0
    5.0000    6.9894    0.0000 C   0  0
   10.7718    7.9751    0.0000 O   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 52 62  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050013

> <Synonyms>
LMFA07050013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050013

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22510

> <Molecular_Formula>
C33H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.261545

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
   18.9429    7.6223    0.0000 O   0  0
   19.4616    6.2853    0.0000 C   0  0
   18.8627    6.2853    0.0000 C   0  0
   13.3975    7.7135    0.0000 O   0  0
   13.3975    7.1145    0.0000 C   0  0
   13.9162    6.8151    0.0000 S   0  0
   14.4546    7.1259    0.0000 C   0  0
   14.9928    6.8145    0.0000 C   0  0
   15.5115    7.1142    0.0000 N   0  0
   16.0306    6.2159    0.0000 O   0  0
   16.0304    6.8149    0.0000 C   0  0
   16.5490    7.1146    0.0000 C   0  0
   17.0873    6.8042    0.0000 C   0  0
   17.6061    7.1037    0.0000 N   0  0
   18.1248    6.2051    0.0000 O   0  0
   18.1248    6.8041    0.0000 C   0  0
   18.6435    7.1037    0.0000 C   0  0  1  0  0  0
   19.1621    6.8041    0.0000 C   0  0
   19.6809    7.1037    0.0000 C   0  0
   22.6106    6.8041    0.0000 O   0  0
   22.0116    7.0512    0.0000 P   0  0
   22.0116    7.6501    0.0000 O   0  0
   20.8175    7.6726    0.0000 O   0  0
   20.2186    6.8040    0.0000 O   0  0
   21.4166    6.8041    0.0000 O   0  0
   20.8176    7.0736    0.0000 P   0  0
   23.4501    6.8042    0.0000 C   0  0
   23.4501    6.0853    0.0000 C   0  0  2  0  0  0
   24.6482    6.0853    0.0000 C   0  0  1  0  0  0
   24.6482    8.3597    0.0000 N   0  0
   25.0000    7.8747    0.0000 C   0  0
   24.6482    7.3898    0.0000 N   0  0
   23.5599    9.0727    0.0000 N   0  0
   23.5599    8.4737    0.0000 C   0  0
   24.0785    8.1744    0.0000 C   0  0
   24.0785    7.5754    0.0000 C   0  0
   23.5598    7.2758    0.0000 N   0  0
   23.0411    7.5752    0.0000 C   0  0
   23.0412    8.1744    0.0000 N   0  0
   23.6534    5.7331    0.0000 C   0  0  1  0  0  0
   24.4432    5.7302    0.0000 C   0  0
   24.0002    6.4028    0.0000 O   0  0
   24.4432    5.2141    0.0000 O   0  0
   23.6534    5.1970    0.0000 O   0  0
   23.0093    5.5689    0.0000 P   0  0
   20.5052    6.5325    0.0000 O   0  0
   21.6996    6.5107    0.0000 O   0  0
   23.0093    6.0983    0.0000 O   0  0
   22.6809    5.0000    0.0000 O   0  0
   22.4090    5.3204    0.0000 O   0  0
   12.8230    6.7828    0.0000 C   0  0
   12.2484    7.1145    0.0000 C   0  0  2  0  0  0
   11.6739    6.7828    0.0000 C   0  0
   11.0993    7.1145    0.0000 C   0  0
   10.5248    6.7828    0.0000 C   0  0
    9.9502    7.1145    0.0000 C   0  0
    9.3756    6.7828    0.0000 C   0  0
    8.8011    7.1145    0.0000 C   0  0
    8.2265    6.7828    0.0000 C   0  0
    7.6520    7.1145    0.0000 C   0  0
    7.0774    6.7828    0.0000 C   0  0
   12.2454    7.6244    0.0000 O   0  0
    6.5580    7.0826    0.0000 C   0  0
    6.0387    6.7828    0.0000 C   0  0
    5.5194    7.0826    0.0000 C   0  0
    5.0000    6.7828    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 52 62  1  6
 63 61  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050015

> <Synonyms>
LMFA07050015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050015

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22511

> <Molecular_Formula>
C37H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.339795

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
   18.9429    7.6223    0.0000 O   0  0
   19.4616    6.2853    0.0000 C   0  0
   18.8626    6.2853    0.0000 C   0  0
   13.3975    7.7134    0.0000 O   0  0
   13.3976    7.1145    0.0000 C   0  0
   13.9163    6.8151    0.0000 S   0  0
   14.4545    7.1259    0.0000 C   0  0
   14.9928    6.8144    0.0000 C   0  0
   15.5114    7.1142    0.0000 N   0  0
   16.0305    6.2159    0.0000 O   0  0
   16.0303    6.8149    0.0000 C   0  0
   16.5490    7.1146    0.0000 C   0  0
   17.0873    6.8041    0.0000 C   0  0
   17.6060    7.1036    0.0000 N   0  0
   18.1247    6.2051    0.0000 O   0  0
   18.1247    6.8040    0.0000 C   0  0
   18.6434    7.1036    0.0000 C   0  0  1  0  0  0
   19.1620    6.8040    0.0000 C   0  0
   19.6808    7.1036    0.0000 C   0  0
   22.6106    6.8040    0.0000 O   0  0
   22.0116    7.0512    0.0000 P   0  0
   22.0116    7.6501    0.0000 O   0  0
   20.8175    7.6725    0.0000 O   0  0
   20.2186    6.8039    0.0000 O   0  0
   21.4166    6.8040    0.0000 O   0  0
   20.8176    7.0736    0.0000 P   0  0
   23.4501    6.8041    0.0000 C   0  0
   23.4501    6.0852    0.0000 C   0  0  2  0  0  0
   24.6482    6.0852    0.0000 C   0  0  1  0  0  0
   24.6482    8.3597    0.0000 N   0  0
   25.0000    7.8746    0.0000 C   0  0
   24.6482    7.3898    0.0000 N   0  0
   23.5599    9.0727    0.0000 N   0  0
   23.5599    8.4737    0.0000 C   0  0
   24.0785    8.1743    0.0000 C   0  0
   24.0785    7.5753    0.0000 C   0  0
   23.5598    7.2758    0.0000 N   0  0
   23.0411    7.5752    0.0000 C   0  0
   23.0412    8.1743    0.0000 N   0  0
   23.6533    5.7331    0.0000 C   0  0  1  0  0  0
   24.4432    5.7302    0.0000 C   0  0
   24.0002    6.4028    0.0000 O   0  0
   24.4432    5.2140    0.0000 O   0  0
   23.6533    5.1971    0.0000 O   0  0
   23.0094    5.5688    0.0000 P   0  0
   20.5052    6.5325    0.0000 O   0  0
   21.6997    6.5107    0.0000 O   0  0
   23.0094    6.0983    0.0000 O   0  0
   22.6809    5.0000    0.0000 O   0  0
   22.4090    5.3203    0.0000 O   0  0
   12.8230    6.7827    0.0000 C   0  0
   12.2485    7.1145    0.0000 C   0  0
   11.6738    6.7827    0.0000 C   0  0
   11.0993    7.1145    0.0000 C   0  0
   10.5247    6.7827    0.0000 C   0  0
    9.9501    7.1145    0.0000 C   0  0
    9.3756    6.7827    0.0000 C   0  0
    8.8010    7.1145    0.0000 C   0  0
    8.2265    6.7827    0.0000 C   0  0
    7.6519    7.1145    0.0000 C   0  0
    7.0774    6.7827    0.0000 C   0  0
   12.2454    7.6244    0.0000 O   0  0
    6.5580    7.0826    0.0000 C   0  0
    6.0386    6.7827    0.0000 C   0  0
    5.5194    7.0826    0.0000 C   0  0
    5.0000    6.7827    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 52 62  2  0
 63 61  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050016

> <Synonyms>
LMFA07050016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050016

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22512

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
   16.0771    8.4505    0.0000 O   0  0
   16.7597    6.6913    0.0000 C   0  0
   15.9715    6.6913    0.0000 C   0  0
    8.7801    8.5705    0.0000 O   0  0
    8.7802    7.7823    0.0000 C   0  0
    9.4627    7.3883    0.0000 S   0  0
   10.1710    7.7973    0.0000 C   0  0
   10.8794    7.3876    0.0000 C   0  0
   11.5618    7.7819    0.0000 N   0  0
   12.2449    6.6000    0.0000 O   0  0
   12.2446    7.3881    0.0000 C   0  0
   12.9270    7.7826    0.0000 C   0  0
   13.6353    7.3739    0.0000 C   0  0
   14.3179    7.7680    0.0000 N   0  0
   15.0004    6.5857    0.0000 O   0  0
   15.0004    7.3739    0.0000 C   0  0
   15.6830    7.7680    0.0000 C   0  0  1  0  0  0
   16.3655    7.3739    0.0000 C   0  0
   17.0481    7.7680    0.0000 C   0  0
   20.9033    7.3739    0.0000 O   0  0
   20.1150    7.6990    0.0000 P   0  0
   20.1150    8.4871    0.0000 O   0  0
   18.5437    8.5166    0.0000 O   0  0
   17.7557    7.3737    0.0000 O   0  0
   19.3321    7.3739    0.0000 O   0  0
   18.5438    7.7285    0.0000 P   0  0
   22.0079    7.3739    0.0000 C   0  0
   22.0079    6.4281    0.0000 C   0  0  2  0  0  0
   23.5844    6.4281    0.0000 C   0  0  1  0  0  0
   23.5844    9.4209    0.0000 N   0  0
   24.0473    8.7826    0.0000 C   0  0
   23.5844    8.1446    0.0000 N   0  0
   22.1524   10.3591    0.0000 N   0  0
   22.1524    9.5708    0.0000 C   0  0
   22.8348    9.1770    0.0000 C   0  0
   22.8348    8.3887    0.0000 C   0  0
   22.1523    7.9946    0.0000 N   0  0
   21.4697    8.3885    0.0000 C   0  0
   21.4698    9.1770    0.0000 N   0  0
   22.2753    5.9647    0.0000 C   0  0  1  0  0  0
   23.3146    5.9609    0.0000 C   0  0
   22.7318    6.8459    0.0000 O   0  0
   23.3146    5.2816    0.0000 O   0  0
   22.2753    5.2593    0.0000 O   0  0
   21.4279    5.7485    0.0000 P   0  0
   18.1328    7.0165    0.0000 O   0  0
   19.7045    6.9878    0.0000 O   0  0
   21.4279    6.4452    0.0000 O   0  0
   20.9958    5.0000    0.0000 O   0  0
   20.6380    5.4216    0.0000 O   0  0
    8.0242    7.3458    0.0000 C   0  0
    7.2681    7.7823    0.0000 C   0  0  2  0  0  0
    6.5121    7.3458    0.0000 C   0  0
    5.7560    7.7823    0.0000 C   0  0
    5.0000    7.3458    0.0000 C   0  0
    7.2641    8.4534    0.0000 O   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 52 56  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050017

> <Synonyms>
LMFA07050017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050017

> <Canonical_Smiles>
CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22513

> <Molecular_Formula>
C27H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.183295

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
   16.0416    8.4395    0.0000 O   0  0
   16.7220    6.6859    0.0000 C   0  0
   15.9362    6.6859    0.0000 C   0  0
    8.7680    8.5590    0.0000 O   0  0
    8.7681    7.7734    0.0000 C   0  0
    9.4484    7.3807    0.0000 S   0  0
   10.1545    7.7884    0.0000 C   0  0
   10.8605    7.3799    0.0000 C   0  0
   11.5408    7.7730    0.0000 N   0  0
   12.2217    6.5948    0.0000 O   0  0
   12.2213    7.3804    0.0000 C   0  0
   12.9016    7.7736    0.0000 C   0  0
   13.6076    7.3664    0.0000 C   0  0
   14.2880    7.7592    0.0000 N   0  0
   14.9683    6.5807    0.0000 O   0  0
   14.9683    7.3663    0.0000 C   0  0
   15.6488    7.7592    0.0000 C   0  0  1  0  0  0
   16.3290    7.3663    0.0000 C   0  0
   17.0095    7.7592    0.0000 C   0  0
   20.8522    7.3663    0.0000 O   0  0
   20.0666    7.6903    0.0000 P   0  0
   20.0666    8.4759    0.0000 O   0  0
   18.5004    8.5055    0.0000 O   0  0
   17.7149    7.3661    0.0000 O   0  0
   19.2861    7.3663    0.0000 O   0  0
   18.5004    7.7198    0.0000 P   0  0
   21.9533    7.3664    0.0000 C   0  0
   21.9533    6.4234    0.0000 C   0  0  2  0  0  0
   23.5248    6.4234    0.0000 C   0  0  1  0  0  0
   23.5248    9.4067    0.0000 N   0  0
   23.9863    8.7705    0.0000 C   0  0
   23.5248    8.1345    0.0000 N   0  0
   22.0973   10.3419    0.0000 N   0  0
   22.0973    9.5563    0.0000 C   0  0
   22.7777    9.1636    0.0000 C   0  0
   22.7777    8.3778    0.0000 C   0  0
   22.0973    7.9850    0.0000 N   0  0
   21.4168    8.3777    0.0000 C   0  0
   21.4170    9.1636    0.0000 N   0  0
   22.2199    5.9616    0.0000 C   0  0  1  0  0  0
   23.2559    5.9578    0.0000 C   0  0
   22.6750    6.8400    0.0000 O   0  0
   23.2559    5.2808    0.0000 O   0  0
   22.2199    5.2585    0.0000 O   0  0
   21.3752    5.7461    0.0000 P   0  0
   18.0907    7.0101    0.0000 O   0  0
   19.6574    6.9815    0.0000 O   0  0
   21.3752    6.4406    0.0000 O   0  0
   20.9445    5.0000    0.0000 O   0  0
   20.5878    5.4202    0.0000 O   0  0
    8.0144    7.3384    0.0000 C   0  0
    7.2608    7.7734    0.0000 C   0  0
    6.5072    7.3384    0.0000 C   0  0
    5.7536    7.7734    0.0000 C   0  0
    5.0000    7.3384    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  2  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050019

> <Synonyms>
LMFA07050019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050019

> <Canonical_Smiles>
CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22514

> <Molecular_Formula>
C27H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.17273

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
   18.7994    7.6845    0.0000 O   0  0
   19.3304    6.3159    0.0000 C   0  0
   18.7172    6.3159    0.0000 C   0  0
   13.1225    7.7777    0.0000 O   0  0
   13.1226    7.1646    0.0000 C   0  0
   13.6536    6.8580    0.0000 S   0  0
   14.2046    7.1763    0.0000 C   0  0
   14.7557    6.8575    0.0000 C   0  0
   15.2866    7.1643    0.0000 N   0  0
   15.8180    6.2448    0.0000 O   0  0
   15.8178    6.8579    0.0000 C   0  0
   16.3488    7.1648    0.0000 C   0  0
   16.8997    6.8469    0.0000 C   0  0
   17.4308    7.1535    0.0000 N   0  0
   17.9618    6.2337    0.0000 O   0  0
   17.9618    6.8468    0.0000 C   0  0
   18.4927    7.1535    0.0000 C   0  0  1  0  0  0
   19.0237    6.8468    0.0000 C   0  0
   19.5548    7.1535    0.0000 C   0  0
   22.5540    6.8468    0.0000 O   0  0
   21.9408    7.0998    0.0000 P   0  0
   21.9408    7.7129    0.0000 O   0  0
   20.7184    7.7359    0.0000 O   0  0
   20.1053    6.8467    0.0000 O   0  0
   21.3317    6.8468    0.0000 O   0  0
   20.7185    7.1227    0.0000 P   0  0
   23.4133    6.8469    0.0000 C   0  0
   23.4133    6.1110    0.0000 C   0  0  2  0  0  0
   24.6398    6.1110    0.0000 C   0  0  1  0  0  0
   24.6398    8.4394    0.0000 N   0  0
   25.0000    7.9428    0.0000 C   0  0
   24.6398    7.4464    0.0000 N   0  0
   23.5257    9.1692    0.0000 N   0  0
   23.5257    8.5561    0.0000 C   0  0
   24.0566    8.2496    0.0000 C   0  0
   24.0566    7.6364    0.0000 C   0  0
   23.5257    7.3298    0.0000 N   0  0
   22.9946    7.6362    0.0000 C   0  0
   22.9947    8.2496    0.0000 N   0  0
   23.6214    5.7506    0.0000 C   0  0  1  0  0  0
   24.4300    5.7476    0.0000 C   0  0
   23.9765    6.4361    0.0000 O   0  0
   24.4300    5.2192    0.0000 O   0  0
   23.6214    5.2018    0.0000 O   0  0
   22.9621    5.5824    0.0000 P   0  0
   20.3987    6.5689    0.0000 O   0  0
   21.6214    6.5465    0.0000 O   0  0
   22.9621    6.1244    0.0000 O   0  0
   22.6260    5.0000    0.0000 O   0  0
   22.3476    5.3280    0.0000 O   0  0
   12.5344    6.8250    0.0000 C   0  0
   11.9462    7.1646    0.0000 C   0  0
   11.3580    6.8250    0.0000 C   0  0
   10.7699    7.1646    0.0000 C   0  0
   10.1817    6.8250    0.0000 C   0  0
    9.6635    7.1242    0.0000 C   0  0
    9.1454    6.8250    0.0000 C   0  0
    8.6272    7.1242    0.0000 C   0  0
    8.1090    6.8250    0.0000 C   0  0
    7.5908    7.1242    0.0000 C   0  0
    7.0727    6.8250    0.0000 C   0  0
    6.5545    7.1242    0.0000 C   0  0
    6.0364    6.8250    0.0000 C   0  0
    5.5182    7.1242    0.0000 C   0  0
    5.0000    6.8250    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  2  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050020

> <Synonyms>
LMFA07050020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050020

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22515

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
   18.4606    7.8312    0.0000 O   0  0
   19.0206    6.3877    0.0000 C   0  0
   18.3738    6.3877    0.0000 C   0  0
   12.4735    7.9296    0.0000 O   0  0
   12.4735    7.2829    0.0000 C   0  0
   13.0336    6.9596    0.0000 S   0  0
   13.6147    7.2952    0.0000 C   0  0
   14.1959    6.9589    0.0000 C   0  0
   14.7558    7.2826    0.0000 N   0  0
   15.3162    6.3128    0.0000 O   0  0
   15.3160    6.9595    0.0000 C   0  0
   15.8760    7.2831    0.0000 C   0  0
   16.4571    6.9478    0.0000 C   0  0
   17.0171    7.2713    0.0000 N   0  0
   17.5772    6.3011    0.0000 O   0  0
   17.5772    6.9477    0.0000 C   0  0
   18.1372    7.2713    0.0000 C   0  0  1  0  0  0
   18.6972    6.9477    0.0000 C   0  0
   19.2572    7.2713    0.0000 C   0  0
   22.4203    6.9477    0.0000 O   0  0
   21.7737    7.2145    0.0000 P   0  0
   21.7737    7.8612    0.0000 O   0  0
   20.4844    7.8854    0.0000 O   0  0
   19.8378    6.9476    0.0000 O   0  0
   21.1312    6.9477    0.0000 O   0  0
   20.4845    7.2388    0.0000 P   0  0
   23.3267    6.9478    0.0000 C   0  0
   23.3267    6.1716    0.0000 C   0  0  2  0  0  0
   24.6202    6.1716    0.0000 C   0  0  1  0  0  0
   24.6202    8.6273    0.0000 N   0  0
   25.0000    8.1037    0.0000 C   0  0
   24.6202    7.5802    0.0000 N   0  0
   23.4452    9.3971    0.0000 N   0  0
   23.4452    8.7504    0.0000 C   0  0
   24.0051    8.4272    0.0000 C   0  0
   24.0051    7.7805    0.0000 C   0  0
   23.4451    7.4571    0.0000 N   0  0
   22.8851    7.7803    0.0000 C   0  0
   22.8852    8.4272    0.0000 N   0  0
   23.5461    5.7915    0.0000 C   0  0  1  0  0  0
   24.3988    5.7884    0.0000 C   0  0
   23.9206    6.5145    0.0000 O   0  0
   24.3988    5.2312    0.0000 O   0  0
   23.5461    5.2128    0.0000 O   0  0
   22.8508    5.6142    0.0000 P   0  0
   20.1472    6.6545    0.0000 O   0  0
   21.4368    6.6310    0.0000 O   0  0
   22.8508    6.1858    0.0000 O   0  0
   22.4962    5.0000    0.0000 O   0  0
   22.2027    5.3459    0.0000 O   0  0
   11.8532    6.9247    0.0000 C   0  0
   11.2329    7.2829    0.0000 C   0  0
   10.6125    6.9247    0.0000 C   0  0
    9.9923    7.2829    0.0000 C   0  0
    9.3719    6.9247    0.0000 C   0  0
    8.8255    7.2402    0.0000 C   0  0
    8.2789    6.9247    0.0000 C   0  0
    7.7325    7.2402    0.0000 C   0  0
    7.1860    6.9247    0.0000 C   0  0
    6.6395    7.2402    0.0000 C   0  0
    6.0930    6.9247    0.0000 C   0  0
    5.5465    7.2402    0.0000 C   0  0
    5.0000    6.9247    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  2  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050021

> <Synonyms>
LMFA07050021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050021

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22516

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
   17.6581    8.1785    0.0000 O   0  0
   18.2869    6.5579    0.0000 C   0  0
   17.5608    6.5579    0.0000 C   0  0
   10.9363    8.2889    0.0000 O   0  0
   10.9364    7.5630    0.0000 C   0  0
   11.5651    7.2000    0.0000 S   0  0
   12.2176    7.5768    0.0000 C   0  0
   12.8701    7.1993    0.0000 C   0  0
   13.4988    7.5626    0.0000 N   0  0
   14.1280    6.4739    0.0000 O   0  0
   14.1277    7.1998    0.0000 C   0  0
   14.7564    7.5632    0.0000 C   0  0
   15.4088    7.1868    0.0000 C   0  0
   16.0376    7.5498    0.0000 N   0  0
   16.6663    6.4607    0.0000 O   0  0
   16.6663    7.1867    0.0000 C   0  0
   17.2950    7.5498    0.0000 C   0  0  1  0  0  0
   17.9237    7.1867    0.0000 C   0  0
   18.5526    7.5498    0.0000 C   0  0
   22.1037    7.1867    0.0000 O   0  0
   21.3778    7.4862    0.0000 P   0  0
   21.3778    8.2123    0.0000 O   0  0
   19.9303    8.2394    0.0000 O   0  0
   19.2044    7.1865    0.0000 O   0  0
   20.6565    7.1867    0.0000 O   0  0
   19.9303    7.5134    0.0000 P   0  0
   23.1213    7.1868    0.0000 C   0  0
   23.1213    6.3154    0.0000 C   0  0  2  0  0  0
   24.5735    6.3154    0.0000 C   0  0  1  0  0  0
   24.5735    9.0724    0.0000 N   0  0
   25.0000    8.4844    0.0000 C   0  0
   24.5735    7.8967    0.0000 N   0  0
   23.2545    9.9365    0.0000 N   0  0
   23.2545    9.2106    0.0000 C   0  0
   23.8831    8.8477    0.0000 C   0  0
   23.8831    8.1216    0.0000 C   0  0
   23.2544    7.7585    0.0000 N   0  0
   22.6255    8.1214    0.0000 C   0  0
   22.6256    8.8477    0.0000 N   0  0
   23.3677    5.8886    0.0000 C   0  0  1  0  0  0
   24.3251    5.8851    0.0000 C   0  0
   23.7882    6.7004    0.0000 O   0  0
   24.3251    5.2594    0.0000 O   0  0
   23.3677    5.2389    0.0000 O   0  0
   22.5871    5.6895    0.0000 P   0  0
   19.5518    6.8576    0.0000 O   0  0
   20.9995    6.8310    0.0000 O   0  0
   22.5871    6.3313    0.0000 O   0  0
   22.1890    5.0000    0.0000 O   0  0
   21.8594    5.3883    0.0000 O   0  0
   10.2399    7.1609    0.0000 C   0  0
    9.5436    7.5630    0.0000 C   0  0
    8.8471    7.1609    0.0000 C   0  0
    8.1506    7.5630    0.0000 C   0  0
    7.4543    7.1609    0.0000 C   0  0
    6.8407    7.5152    0.0000 C   0  0
    6.2271    7.1609    0.0000 C   0  0
    5.6136    7.5152    0.0000 C   0  0
    5.0000    7.1609    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050022

> <Synonyms>
LMFA07050022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050022

> <Canonical_Smiles>
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22517

> <Molecular_Formula>
C31H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.25098

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
   17.6581    8.1786    0.0000 O   0  0
   18.2869    6.5580    0.0000 C   0  0
   17.5608    6.5580    0.0000 C   0  0
   10.9364    8.2890    0.0000 O   0  0
   10.9364    7.5630    0.0000 C   0  0
   11.5652    7.2000    0.0000 S   0  0
   12.2176    7.5768    0.0000 C   0  0
   12.8701    7.1993    0.0000 C   0  0
   13.4988    7.5626    0.0000 N   0  0
   14.1280    6.4739    0.0000 O   0  0
   14.1277    7.1998    0.0000 C   0  0
   14.7564    7.5632    0.0000 C   0  0
   15.4088    7.1868    0.0000 C   0  0
   16.0376    7.5498    0.0000 N   0  0
   16.6663    6.4607    0.0000 O   0  0
   16.6663    7.1867    0.0000 C   0  0
   17.2950    7.5498    0.0000 C   0  0  1  0  0  0
   17.9237    7.1867    0.0000 C   0  0
   18.5526    7.5498    0.0000 C   0  0
   22.1037    7.1867    0.0000 O   0  0
   21.3777    7.4862    0.0000 P   0  0
   21.3777    8.2123    0.0000 O   0  0
   19.9303    8.2394    0.0000 O   0  0
   19.2044    7.1866    0.0000 O   0  0
   20.6565    7.1867    0.0000 O   0  0
   19.9303    7.5134    0.0000 P   0  0
   23.1213    7.1868    0.0000 C   0  0
   23.1213    6.3155    0.0000 C   0  0  2  0  0  0
   24.5736    6.3155    0.0000 C   0  0  1  0  0  0
   24.5736    9.0724    0.0000 N   0  0
   25.0000    8.4845    0.0000 C   0  0
   24.5736    7.8967    0.0000 N   0  0
   23.2544    9.9366    0.0000 N   0  0
   23.2544    9.2106    0.0000 C   0  0
   23.8831    8.8477    0.0000 C   0  0
   23.8831    8.1216    0.0000 C   0  0
   23.2543    7.7585    0.0000 N   0  0
   22.6256    8.1215    0.0000 C   0  0
   22.6257    8.8477    0.0000 N   0  0
   23.3677    5.8886    0.0000 C   0  0  1  0  0  0
   24.3251    5.8851    0.0000 C   0  0
   23.7882    6.7004    0.0000 O   0  0
   24.3251    5.2594    0.0000 O   0  0
   23.3677    5.2388    0.0000 O   0  0
   22.5871    5.6895    0.0000 P   0  0
   19.5518    6.8576    0.0000 O   0  0
   20.9995    6.8311    0.0000 O   0  0
   22.5871    6.3313    0.0000 O   0  0
   22.1890    5.0000    0.0000 O   0  0
   21.8594    5.3883    0.0000 O   0  0
   10.2400    7.1609    0.0000 C   0  0
    9.5435    7.5630    0.0000 C   0  0
    8.8471    7.1609    0.0000 C   0  0
    8.1506    7.5630    0.0000 C   0  0
    7.4542    7.1609    0.0000 C   0  0
    6.8406    7.5151    0.0000 C   0  0
    6.2271    7.1609    0.0000 C   0  0
    5.6136    7.5151    0.0000 C   0  0
    5.0000    7.1609    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  2  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050023

> <Synonyms>
LMFA07050023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050023

> <Canonical_Smiles>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22518

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
   17.1782    8.3862    0.0000 O   0  0
   17.8481    6.6597    0.0000 C   0  0
   17.0744    6.6597    0.0000 C   0  0
   10.0170    8.5039    0.0000 O   0  0
   10.0170    7.7305    0.0000 C   0  0
   10.6869    7.3437    0.0000 S   0  0
   11.3819    7.7452    0.0000 C   0  0
   12.0772    7.3430    0.0000 C   0  0
   12.7470    7.7301    0.0000 N   0  0
   13.4172    6.5702    0.0000 O   0  0
   13.4170    7.3436    0.0000 C   0  0
   14.0868    7.7307    0.0000 C   0  0
   14.7818    7.3298    0.0000 C   0  0
   15.4517    7.7165    0.0000 N   0  0
   16.1216    6.5562    0.0000 O   0  0
   16.1216    7.3296    0.0000 C   0  0
   16.7913    7.7165    0.0000 C   0  0  1  0  0  0
   17.4611    7.3296    0.0000 C   0  0
   18.1311    7.7165    0.0000 C   0  0
   21.9144    7.3296    0.0000 O   0  0
   21.1409    7.6487    0.0000 P   0  0
   21.1409    8.4222    0.0000 O   0  0
   19.5988    8.4511    0.0000 O   0  0
   18.8255    7.3295    0.0000 O   0  0
   20.3725    7.3296    0.0000 O   0  0
   19.5990    7.6777    0.0000 P   0  0
   22.9984    7.3298    0.0000 C   0  0
   22.9984    6.4014    0.0000 C   0  0  2  0  0  0
   24.5456    6.4014    0.0000 C   0  0  1  0  0  0
   24.5456    9.3385    0.0000 N   0  0
   25.0000    8.7122    0.0000 C   0  0
   24.5456    8.0860    0.0000 N   0  0
   23.1403   10.2592    0.0000 N   0  0
   23.1403    9.4858    0.0000 C   0  0
   23.8100    9.0992    0.0000 C   0  0
   23.8100    8.3256    0.0000 C   0  0
   23.1401    7.9388    0.0000 N   0  0
   22.4703    8.3254    0.0000 C   0  0
   22.4704    9.0992    0.0000 N   0  0
   23.2609    5.9467    0.0000 C   0  0  1  0  0  0
   24.2809    5.9430    0.0000 C   0  0
   23.7089    6.8115    0.0000 O   0  0
   24.2809    5.2764    0.0000 O   0  0
   23.2609    5.2545    0.0000 O   0  0
   22.4293    5.7345    0.0000 P   0  0
   19.1956    6.9790    0.0000 O   0  0
   20.7380    6.9508    0.0000 O   0  0
   22.4293    6.4183    0.0000 O   0  0
   22.0053    5.0000    0.0000 O   0  0
   21.6541    5.4137    0.0000 O   0  0
    9.2751    7.3021    0.0000 C   0  0
    8.5331    7.7305    0.0000 C   0  0
    7.7912    7.3021    0.0000 C   0  0
    7.0492    7.7305    0.0000 C   0  0
    6.3073    7.3021    0.0000 C   0  0
    5.6536    7.6795    0.0000 C   0  0
    5.0000    7.3021    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  2  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050024

> <Synonyms>
LMFA07050024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050024

> <Canonical_Smiles>
CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22519

> <Molecular_Formula>
C29H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.20403

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
   18.4631    7.8301    0.0000 O   0  0
   19.0230    6.3872    0.0000 C   0  0
   18.3765    6.3872    0.0000 C   0  0
   12.4784    7.9284    0.0000 O   0  0
   12.4785    7.2820    0.0000 C   0  0
   13.0383    6.9588    0.0000 S   0  0
   13.6192    7.2943    0.0000 C   0  0
   14.2002    6.9581    0.0000 C   0  0
   14.7598    7.2816    0.0000 N   0  0
   15.3201    6.3122    0.0000 O   0  0
   15.3198    6.9587    0.0000 C   0  0
   15.8796    7.2821    0.0000 C   0  0
   16.4605    6.9470    0.0000 C   0  0
   17.0203    7.2703    0.0000 N   0  0
   17.5801    6.3006    0.0000 O   0  0
   17.5801    6.9470    0.0000 C   0  0
   18.1399    7.2703    0.0000 C   0  0  1  0  0  0
   18.6996    6.9470    0.0000 C   0  0
   19.2596    7.2703    0.0000 C   0  0
   22.4214    6.9470    0.0000 O   0  0
   21.7749    7.2136    0.0000 P   0  0
   21.7749    7.8600    0.0000 O   0  0
   20.4862    7.8843    0.0000 O   0  0
   19.8399    6.9468    0.0000 O   0  0
   21.1328    6.9470    0.0000 O   0  0
   20.4862    7.2379    0.0000 P   0  0
   23.3274    6.9470    0.0000 C   0  0
   23.3274    6.1711    0.0000 C   0  0  2  0  0  0
   24.6202    6.1711    0.0000 C   0  0  1  0  0  0
   24.6202    8.6258    0.0000 N   0  0
   25.0000    8.1024    0.0000 C   0  0
   24.6202    7.5791    0.0000 N   0  0
   23.4459    9.3953    0.0000 N   0  0
   23.4459    8.7489    0.0000 C   0  0
   24.0056    8.4258    0.0000 C   0  0
   24.0056    7.7793    0.0000 C   0  0
   23.4458    7.4561    0.0000 N   0  0
   22.8859    7.7792    0.0000 C   0  0
   22.8861    8.4258    0.0000 N   0  0
   23.5467    5.7913    0.0000 C   0  0  1  0  0  0
   24.3991    5.7880    0.0000 C   0  0
   23.9210    6.5140    0.0000 O   0  0
   24.3991    5.2311    0.0000 O   0  0
   23.5467    5.2127    0.0000 O   0  0
   22.8517    5.6139    0.0000 P   0  0
   20.1492    6.6539    0.0000 O   0  0
   21.4382    6.6303    0.0000 O   0  0
   22.8517    6.1853    0.0000 O   0  0
   22.4973    5.0000    0.0000 O   0  0
   22.2037    5.3458    0.0000 O   0  0
   11.8584    6.9239    0.0000 C   0  0
   11.2383    7.2820    0.0000 C   0  0
   10.6182    6.9239    0.0000 C   0  0
    9.9981    7.2820    0.0000 C   0  0
    9.3780    6.9239    0.0000 C   0  0
    8.8317    7.2394    0.0000 C   0  0
    8.2855    6.9239    0.0000 C   0  0
    7.7392    7.2394    0.0000 C   0  0
    7.1929    6.9239    0.0000 C   0  0
    6.6447    7.2406    0.0000 C   0  0
    6.0964    6.9239    0.0000 C   0  0
    5.5482    7.2406    0.0000 C   0  0
    5.0000    6.9239    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  2  0
 62 61  1  0
 63 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050025

> <Synonyms>
LMFA07050025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050025

> <Canonical_Smiles>
CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22520

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
   18.4395    7.8402    0.0000 O   0  0
   19.0014    6.3921    0.0000 C   0  0
   18.3526    6.3921    0.0000 C   0  0
   12.4331    7.9389    0.0000 O   0  0
   12.4332    7.2902    0.0000 C   0  0
   12.9951    6.9659    0.0000 S   0  0
   13.5781    7.3026    0.0000 C   0  0
   14.1611    6.9652    0.0000 C   0  0
   14.7228    7.2898    0.0000 N   0  0
   15.2851    6.3170    0.0000 O   0  0
   15.2849    6.9657    0.0000 C   0  0
   15.8466    7.2903    0.0000 C   0  0
   16.4296    6.9540    0.0000 C   0  0
   16.9914    7.2785    0.0000 N   0  0
   17.5532    6.3053    0.0000 O   0  0
   17.5532    6.9540    0.0000 C   0  0
   18.1151    7.2785    0.0000 C   0  0  1  0  0  0
   18.6769    6.9540    0.0000 C   0  0
   19.2387    7.2785    0.0000 C   0  0
   22.4120    6.9540    0.0000 O   0  0
   21.7632    7.2216    0.0000 P   0  0
   21.7632    7.8704    0.0000 O   0  0
   20.4699    7.8947    0.0000 O   0  0
   19.8212    6.9538    0.0000 O   0  0
   21.1188    6.9540    0.0000 O   0  0
   20.4699    7.2459    0.0000 P   0  0
   23.3213    6.9540    0.0000 C   0  0
   23.3213    6.1754    0.0000 C   0  0  2  0  0  0
   24.6189    6.1754    0.0000 C   0  0  1  0  0  0
   24.6189    8.6389    0.0000 N   0  0
   25.0000    8.1136    0.0000 C   0  0
   24.6189    7.5884    0.0000 N   0  0
   23.4402    9.4112    0.0000 N   0  0
   23.4402    8.7624    0.0000 C   0  0
   24.0019    8.4382    0.0000 C   0  0
   24.0019    7.7894    0.0000 C   0  0
   23.4401    7.4649    0.0000 N   0  0
   22.8783    7.7892    0.0000 C   0  0
   22.8784    8.4382    0.0000 N   0  0
   23.5414    5.7941    0.0000 C   0  0  1  0  0  0
   24.3968    5.7909    0.0000 C   0  0
   23.9172    6.5194    0.0000 O   0  0
   24.3968    5.2318    0.0000 O   0  0
   23.5414    5.2134    0.0000 O   0  0
   22.8439    5.6160    0.0000 P   0  0
   20.1316    6.6599    0.0000 O   0  0
   21.4253    6.6362    0.0000 O   0  0
   22.8439    6.1896    0.0000 O   0  0
   22.4882    5.0000    0.0000 O   0  0
   22.1937    5.3469    0.0000 O   0  0
   11.8110    6.9309    0.0000 C   0  0
   11.1886    7.2902    0.0000 C   0  0
   10.5663    6.9309    0.0000 C   0  0
    9.9440    7.2902    0.0000 C   0  0
    9.3216    6.9309    0.0000 C   0  0
    8.7734    7.2474    0.0000 C   0  0
    8.2251    6.9309    0.0000 C   0  0
    7.6769    7.2474    0.0000 C   0  0
    7.1286    6.9309    0.0000 C   0  0
    6.5785    7.2486    0.0000 C   0  0
    5.9379    7.2486    0.0000 C   0  0
    5.4690    6.9778    0.0000 C   0  0
    5.0000    7.2486    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 60 61  2  0
 62 61  1  0
 63 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050026

> <Synonyms>
LMFA07050026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050026

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22521

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
   19.4731    7.3928    0.0000 O   0  0
   19.9464    6.1728    0.0000 C   0  0
   19.3998    6.1728    0.0000 C   0  0
   14.4130    7.4759    0.0000 O   0  0
   14.4132    6.9294    0.0000 C   0  0
   14.8865    6.6562    0.0000 S   0  0
   15.3776    6.9398    0.0000 C   0  0
   15.8688    6.6556    0.0000 C   0  0
   16.3421    6.9292    0.0000 N   0  0
   16.8156    6.1095    0.0000 O   0  0
   16.8155    6.6561    0.0000 C   0  0
   17.2887    6.9295    0.0000 C   0  0
   17.7799    6.6462    0.0000 C   0  0
   18.2532    6.9195    0.0000 N   0  0
   18.7265    6.0996    0.0000 O   0  0
   18.7265    6.6462    0.0000 C   0  0
   19.1998    6.9195    0.0000 C   0  0  1  0  0  0
   19.6731    6.6462    0.0000 C   0  0
   20.1464    6.9195    0.0000 C   0  0
   22.8198    6.6462    0.0000 O   0  0
   22.2732    6.8716    0.0000 P   0  0
   22.2732    7.4181    0.0000 O   0  0
   21.1837    7.4386    0.0000 O   0  0
   20.6372    6.6460    0.0000 O   0  0
   21.7303    6.6462    0.0000 O   0  0
   21.1837    6.8921    0.0000 P   0  0
   23.5858    6.6462    0.0000 C   0  0
   23.5858    5.9903    0.0000 C   0  0  2  0  0  0
   24.6789    5.9903    0.0000 C   0  0  1  0  0  0
   24.6789    8.0656    0.0000 N   0  0
   25.0000    7.6230    0.0000 C   0  0
   24.6789    7.1807    0.0000 N   0  0
   23.6859    8.7162    0.0000 N   0  0
   23.6859    8.1697    0.0000 C   0  0
   24.1592    7.8965    0.0000 C   0  0
   24.1592    7.3500    0.0000 C   0  0
   23.6858    7.0767    0.0000 N   0  0
   23.2125    7.3497    0.0000 C   0  0
   23.2127    7.8965    0.0000 N   0  0
   23.7712    5.6689    0.0000 C   0  0  1  0  0  0
   24.4919    5.6663    0.0000 C   0  0
   24.0877    6.2801    0.0000 O   0  0
   24.4919    5.1954    0.0000 O   0  0
   23.7712    5.1799    0.0000 O   0  0
   23.1836    5.5190    0.0000 P   0  0
   20.8987    6.3985    0.0000 O   0  0
   21.9885    6.3785    0.0000 O   0  0
   23.1836    6.0022    0.0000 O   0  0
   22.8840    5.0000    0.0000 O   0  0
   22.6358    5.2923    0.0000 O   0  0
   13.8888    6.6267    0.0000 C   0  0
   13.3646    6.9294    0.0000 C   0  0
   12.8404    6.6267    0.0000 C   0  0
   12.3160    6.9294    0.0000 C   0  0
   11.7918    6.6267    0.0000 C   0  0
   11.1916    6.6265    0.0000 C   0  0
   10.5520    6.9959    0.0000 C   0  0
    9.9123    6.6265    0.0000 C   0  0
    9.2315    6.6265    0.0000 C   0  0
    8.6903    6.9391    0.0000 C   0  0
    8.1491    6.6265    0.0000 C   0  0
    7.6078    6.9391    0.0000 C   0  0
    7.0666    6.6265    0.0000 C   0  0
    6.5254    6.9391    0.0000 C   0  0
    5.9840    6.6265    0.0000 C   0  0
    5.4920    6.9106    0.0000 C   0  0
    5.0000    6.6265    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 55 56  2  0
 57 56  1  0
 58 57  1  0
 58 59  2  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050027

> <Synonyms>
LMFA07050027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050027

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22522

> <Molecular_Formula>
C39H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.34488

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
   16.1427    8.4583    0.0000 O   0  0
   16.8268    6.6951    0.0000 C   0  0
   16.0366    6.6951    0.0000 C   0  0
    8.8293    8.5786    0.0000 O   0  0
    8.8294    7.7886    0.0000 C   0  0
    9.5135    7.3938    0.0000 S   0  0
   10.2233    7.8036    0.0000 C   0  0
   10.9332    7.3929    0.0000 C   0  0
   11.6172    7.7882    0.0000 N   0  0
   12.3018    6.6036    0.0000 O   0  0
   12.3015    7.3935    0.0000 C   0  0
   12.9854    7.7889    0.0000 C   0  0
   13.6953    7.3794    0.0000 C   0  0
   14.3795    7.7744    0.0000 N   0  0
   15.0635    6.5894    0.0000 O   0  0
   15.0635    7.3793    0.0000 C   0  0
   15.7476    7.7744    0.0000 C   0  0  1  0  0  0
   16.4317    7.3793    0.0000 C   0  0
   17.1158    7.7744    0.0000 C   0  0
   20.9796    7.3793    0.0000 O   0  0
   20.1897    7.7052    0.0000 P   0  0
   20.1897    8.4951    0.0000 O   0  0
   18.6148    8.5246    0.0000 O   0  0
   17.8250    7.3792    0.0000 O   0  0
   19.4048    7.3793    0.0000 O   0  0
   18.6150    7.7346    0.0000 P   0  0
   22.0868    7.3794    0.0000 C   0  0
   22.0868    6.4312    0.0000 C   0  0  2  0  0  0
   23.6667    6.4312    0.0000 C   0  0  1  0  0  0
   23.6667    9.4308    0.0000 N   0  0
   24.1308    8.7912    0.0000 C   0  0
   23.6667    8.1517    0.0000 N   0  0
   22.2315   10.3712    0.0000 N   0  0
   22.2315    9.5812    0.0000 C   0  0
   22.9155    9.1864    0.0000 C   0  0
   22.9155    8.3963    0.0000 C   0  0
   22.2315    8.0013    0.0000 N   0  0
   21.5473    8.3962    0.0000 C   0  0
   21.5473    9.1864    0.0000 N   0  0
   22.3548    5.9669    0.0000 C   0  0  1  0  0  0
   23.3964    5.9631    0.0000 C   0  0
   22.8122    6.8502    0.0000 O   0  0
   23.3964    5.2824    0.0000 O   0  0
   22.3548    5.2600    0.0000 O   0  0
   21.5055    5.7502    0.0000 P   0  0
   18.2029    7.0210    0.0000 O   0  0
   19.7783    6.9923    0.0000 O   0  0
   21.5055    6.4485    0.0000 O   0  0
   21.0723    5.0000    0.0000 O   0  0
   20.7137    5.4226    0.0000 O   0  0
    8.0716    7.3512    0.0000 C   0  0
    7.3139    7.7886    0.0000 C   0  0  1  0  0  0
    6.5561    7.3512    0.0000 C   0  0
    5.7984    7.7886    0.0000 C   0  0
    5.8193    8.4928    0.0000 O   0  0
    5.0000    7.3361    0.0000 C   0  0
    6.9036    8.3963    0.0000 C   0  0
    7.7229    8.3963    0.0000 O   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  2  0
 54 56  1  0
 52 57  1  1
 52 58  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050028

> <Synonyms>
LMFA07050028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050028

> <Canonical_Smiles>
CC(=O)C[C@](C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22523

> <Molecular_Formula>
C28H46N7O19P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.17821

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
   13.0599    8.4535    0.0000 O   0  0
   13.7429    6.6928    0.0000 C   0  0
   12.9540    6.6928    0.0000 C   0  0
    5.7566    8.5736    0.0000 O   0  0
    5.7567    7.7847    0.0000 C   0  0
    6.4398    7.3905    0.0000 S   0  0
    7.1487    7.7997    0.0000 C   0  0
    7.8576    7.3896    0.0000 C   0  0
    8.5407    7.7844    0.0000 N   0  0
    9.2243    6.6014    0.0000 O   0  0
    9.2240    7.3902    0.0000 C   0  0
    9.9070    7.7850    0.0000 C   0  0
   10.6159    7.3760    0.0000 C   0  0
   11.2991    7.7705    0.0000 N   0  0
   11.9822    6.5872    0.0000 O   0  0
   11.9822    7.3759    0.0000 C   0  0
   12.6653    7.7705    0.0000 C   0  0  1  0  0  0
   13.3484    7.3759    0.0000 C   0  0
   14.0315    7.7705    0.0000 C   0  0
   17.8900    7.3759    0.0000 O   0  0
   17.1012    7.7015    0.0000 P   0  0
   17.1012    8.4902    0.0000 O   0  0
   15.5285    8.5197    0.0000 O   0  0
   14.7398    7.3758    0.0000 O   0  0
   16.3174    7.3759    0.0000 O   0  0
   15.5287    7.7308    0.0000 P   0  0
   18.9956    7.3760    0.0000 C   0  0
   18.9956    6.4292    0.0000 C   0  0  2  0  0  0
   20.5734    6.4292    0.0000 C   0  0  1  0  0  0
   20.5734    9.4246    0.0000 N   0  0
   21.0368    8.7860    0.0000 C   0  0
   20.5734    8.1473    0.0000 N   0  0
   19.1401   10.3637    0.0000 N   0  0
   19.1401    9.5748    0.0000 C   0  0
   19.8232    9.1806    0.0000 C   0  0
   19.8232    8.3916    0.0000 C   0  0
   19.1401    7.9971    0.0000 N   0  0
   18.4570    8.3915    0.0000 C   0  0
   18.4570    9.1806    0.0000 N   0  0
   19.2633    5.9655    0.0000 C   0  0  1  0  0  0
   20.3034    5.9617    0.0000 C   0  0
   19.7201    6.8476    0.0000 O   0  0
   20.3034    5.2820    0.0000 O   0  0
   19.2633    5.2596    0.0000 O   0  0
   18.4152    5.7491    0.0000 P   0  0
   15.1172    7.0182    0.0000 O   0  0
   16.6903    6.9895    0.0000 O   0  0
   18.4152    6.4464    0.0000 O   0  0
   17.9826    5.0000    0.0000 O   0  0
   17.6244    5.4220    0.0000 O   0  0
    5.0000    7.3479    0.0000 C   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050029

> <Synonyms>
LMFA07050029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050029

> <Canonical_Smiles>
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22524

> <Molecular_Formula>
C23H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.12578

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
   14.5634    8.4499    0.0000 O   0  0
   15.2457    6.6910    0.0000 C   0  0
   14.4575    6.6910    0.0000 C   0  0
    7.2676    8.5699    0.0000 O   0  0
    7.2677    7.7819    0.0000 C   0  0
    7.9502    7.3880    0.0000 S   0  0
    8.6583    7.7968    0.0000 C   0  0
    9.3665    7.3871    0.0000 C   0  0
   10.0488    7.7815    0.0000 N   0  0
   10.7318    6.5997    0.0000 O   0  0
   10.7315    7.3877    0.0000 C   0  0
   11.4137    7.7822    0.0000 C   0  0
   12.1219    7.3736    0.0000 C   0  0
   12.8044    7.7676    0.0000 N   0  0
   13.4868    6.5856    0.0000 O   0  0
   13.4868    7.3735    0.0000 C   0  0
   14.1692    7.7676    0.0000 C   0  0  1  0  0  0
   14.8516    7.3735    0.0000 C   0  0
   15.5340    7.7676    0.0000 C   0  0
   19.3885    7.3735    0.0000 O   0  0
   18.6005    7.6987    0.0000 P   0  0
   18.6005    8.4866    0.0000 O   0  0
   17.0294    8.5161    0.0000 O   0  0
   16.2415    7.3734    0.0000 O   0  0
   17.8175    7.3735    0.0000 O   0  0
   17.0296    7.7280    0.0000 P   0  0
   20.4930    7.3736    0.0000 C   0  0
   20.4930    6.4278    0.0000 C   0  0  2  0  0  0
   22.0691    6.4278    0.0000 C   0  0  1  0  0  0
   22.0691    9.4201    0.0000 N   0  0
   22.5320    8.7820    0.0000 C   0  0
   22.0691    8.1440    0.0000 N   0  0
   20.6373   10.3582    0.0000 N   0  0
   20.6373    9.5701    0.0000 C   0  0
   21.3197    9.1763    0.0000 C   0  0
   21.3197    8.3881    0.0000 C   0  0
   20.6373    7.9940    0.0000 N   0  0
   19.9549    8.3880    0.0000 C   0  0
   19.9549    9.1763    0.0000 N   0  0
   20.7604    5.9645    0.0000 C   0  0  1  0  0  0
   21.7994    5.9607    0.0000 C   0  0
   21.2167    6.8457    0.0000 O   0  0
   21.7994    5.2817    0.0000 O   0  0
   20.7604    5.2594    0.0000 O   0  0
   19.9131    5.7484    0.0000 P   0  0
   16.6186    7.0161    0.0000 O   0  0
   18.1901    6.9875    0.0000 O   0  0
   19.9131    6.4450    0.0000 O   0  0
   19.4810    5.0000    0.0000 O   0  0
   19.1232    5.4216    0.0000 O   0  0
    6.5118    7.3455    0.0000 C   0  0
    5.7559    7.7819    0.0000 C   0  0
    5.0000    7.3455    0.0000 C   0  0
    5.7559    8.5572    0.0000 O   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 52 54  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050030

> <Synonyms>
LMFA07050030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050030

> <Canonical_Smiles>
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
22525

> <Molecular_Formula>
C25H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.136345

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
   14.4617    8.4628    0.0000 O   0  0
   15.1466    6.6973    0.0000 C   0  0
   14.3556    6.6973    0.0000 C   0  0
    7.1388    8.5832    0.0000 O   0  0
    7.1389    7.7922    0.0000 C   0  0
    7.8239    7.3969    0.0000 S   0  0
    8.5347    7.8072    0.0000 C   0  0
    9.2456    7.3960    0.0000 C   0  0
    9.9304    7.7919    0.0000 N   0  0
   10.6158    6.6057    0.0000 O   0  0
   10.6155    7.3966    0.0000 C   0  0
   11.3003    7.7925    0.0000 C   0  0
   12.0112    7.3824    0.0000 C   0  0
   12.6962    7.7780    0.0000 N   0  0
   13.3811    6.5915    0.0000 O   0  0
   13.3811    7.3823    0.0000 C   0  0
   14.0661    7.7780    0.0000 C   0  0  1  0  0  0
   14.7511    7.3823    0.0000 C   0  0
   15.4361    7.7780    0.0000 C   0  0
   19.3048    7.3823    0.0000 O   0  0
   18.5140    7.7087    0.0000 P   0  0
   18.5140    8.4996    0.0000 O   0  0
   16.9370    8.5292    0.0000 O   0  0
   16.1462    7.3822    0.0000 O   0  0
   17.7281    7.3823    0.0000 O   0  0
   16.9372    7.7382    0.0000 P   0  0
   20.4134    7.3824    0.0000 C   0  0
   20.4134    6.4331    0.0000 C   0  0  2  0  0  0
   21.9954    6.4331    0.0000 C   0  0  1  0  0  0
   21.9954    9.4366    0.0000 N   0  0
   22.4601    8.7961    0.0000 C   0  0
   21.9954    8.1557    0.0000 N   0  0
   20.5584   10.3781    0.0000 N   0  0
   20.5584    9.5871    0.0000 C   0  0
   21.2433    9.1919    0.0000 C   0  0
   21.2433    8.4007    0.0000 C   0  0
   20.5584    8.0052    0.0000 N   0  0
   19.8733    8.4006    0.0000 C   0  0
   19.8733    9.1919    0.0000 N   0  0
   20.6818    5.9681    0.0000 C   0  0  1  0  0  0
   21.7248    5.9643    0.0000 C   0  0
   21.1400    6.8526    0.0000 O   0  0
   21.7248    5.2828    0.0000 O   0  0
   20.6818    5.2603    0.0000 O   0  0
   19.8314    5.7512    0.0000 P   0  0
   16.5247    7.0236    0.0000 O   0  0
   18.1020    6.9949    0.0000 O   0  0
   19.8314    6.4503    0.0000 O   0  0
   19.3976    5.0000    0.0000 O   0  0
   19.0387    5.4231    0.0000 O   0  0
    6.3802    7.3542    0.0000 C   0  0
    5.6901    7.7526    0.0000 C   0  0
    5.0000    7.3542    0.0000 O   0  0
    5.6901    8.5142    0.0000 O   0  0
 24 19  1  0
 17  1  1  6
 18  2  1  0
 18  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 11  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 16 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 27 20  1  0
 25 21  1  0
 21 20  1  0
 22 21  2  0
 26 23  2  0
 26 24  1  0
 26 25  1  0
 28 27  1  0
 32 29  1  0
 36 32  1  0
 32 31  1  0
 31 30  2  0
 30 35  1  0
 34 33  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 39  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 26 46  1  0
 21 47  1  0
 45 48  2  0
 45 49  1  0
 45 50  1  0
 28 42  1  0
 42 29  1  0
 40 41  1  1
 28 40  1  1
 29 41  1  1
 51  5  1  0
 52 51  1  0
 53 52  1  0
 52 54  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07050031

> <Synonyms>
LMFA07050031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07050031

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

> <MMDid>
22526

> <Molecular_Formula>
C24H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.11561

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    7.0350    9.0280    0.0000 O   0  0
    5.0000    7.8530    0.0000 C   0  0
    5.6783    8.2447    0.0000 C   0  0
    6.3566    7.8531    0.0000 C   0  0
    7.0351    8.2448    0.0000 C   0  0
    7.7134    7.8533    0.0000 O   0  0
    8.2543    7.1007    0.0000 C   0  0  1  0  0  0
    7.4893    6.6591    0.0000 C   0  0
    9.0194    6.6591    0.0000 C   0  0
    9.7844    7.1007    0.0000 C   0  0
    9.7844    7.6959    0.0000 O   0  0
   10.5258    6.6727    0.0000 O   0  5
    7.4893    5.8265    0.0000 N   0  3
    6.6176    5.5931    0.0000 C   0  0
    8.1723    5.4323    0.0000 C   0  0
    7.4893    5.0000    0.0000 C   0  0
  5  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  8  7  1  0
  9  7  1  0
 10  9  1  0
 10 11  2  0
 10 12  1  0
  7  6  1  6
  8 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  2  12  -1  13   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07070003

> <Synonyms>
LMFA07070003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07070003

> <Canonical_Smiles>
CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
22527

> <Molecular_Formula>
C11H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.147059

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    6.3521    9.0145    0.0000 O   0  0
    5.0000    8.2338    0.0000 C   0  0
    5.6761    7.8435    0.0000 C   0  0
    6.3522    8.2339    0.0000 C   0  0
    7.0283    7.8437    0.0000 O   0  0
    7.5674    7.0936    0.0000 C   0  0  1  0  0  0
    6.8048    6.6535    0.0000 C   0  0
    8.3299    6.6535    0.0000 C   0  0
    9.0923    7.0936    0.0000 C   0  0
    9.0923    7.6868    0.0000 O   0  0
    9.8312    6.6670    0.0000 O   0  5
    6.8048    5.8237    0.0000 N   0  3
    5.9362    5.5911    0.0000 C   0  0
    7.4856    5.4308    0.0000 C   0  0
    6.8048    5.0000    0.0000 C   0  0
  4  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  7  6  1  0
  8  6  1  0
  9  8  1  0
  9 10  2  0
  9 11  1  0
  6  5  1  6
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  CHG  2  11  -1  12   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07070005

> <Synonyms>
LMFA07070005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07070005

> <Canonical_Smiles>
CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
22528

> <Molecular_Formula>
C10H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.131409

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
   11.3093    7.0276    0.0000 O   0  0
   10.5537    7.3393    0.0000 P   0  0
   10.5537    8.0950    0.0000 O   0  0
    9.8029    7.0275    0.0000 O   0  0
   12.3686    7.0277    0.0000 C   0  0
   12.3686    6.1206    0.0000 C   0  0  2  0  0  0
   13.8801    6.1206    0.0000 C   0  0  1  0  0  0
   13.8801    8.9903    0.0000 N   0  0
   14.3240    8.3784    0.0000 C   0  0
   13.8801    7.7666    0.0000 N   0  0
   12.5070    9.8899    0.0000 N   0  0
   12.5070    9.1341    0.0000 C   0  0
   13.1614    8.7564    0.0000 C   0  0
   13.1614    8.0006    0.0000 C   0  0
   12.5069    7.6227    0.0000 N   0  0
   11.8525    8.0005    0.0000 C   0  0
   11.8526    8.7564    0.0000 N   0  0
   12.6250    5.6765    0.0000 C   0  0  1  0  0  0
   13.6215    5.6728    0.0000 C   0  0
   13.0626    6.5214    0.0000 O   0  0
   13.6215    5.0216    0.0000 O   0  0
   12.6250    5.0000    0.0000 O   0  0
   10.1600    6.6575    0.0000 O   0  0
    9.0415    7.4671    0.0000 C   0  0
    8.2332    7.0004    0.0000 C   0  0
    7.4249    7.4671    0.0000 C   0  0
    6.6166    7.0004    0.0000 C   0  0
    5.8083    7.4671    0.0000 C   0  0
    5.0000    7.0004    0.0000 C   0  0
    9.0415    8.1562    0.0000 O   0  0
  5  1  1  0
  4  2  1  0
  2  1  1  0
  3  2  2  0
  6  5  1  0
 10  7  1  0
 14 10  1  0
 10  9  1  0
  9  8  2  0
  8 13  1  0
 12 11  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 17  2  0
 19 21  1  0
 18 22  1  0
  2 23  1  0
  6 20  1  0
 20  7  1  0
 18 19  1  1
  6 18  1  1
  7 19  1  1
  4 24  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 24 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA07080001

> <Synonyms>
LMFA07080001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA07080001

> <Canonical_Smiles>
CCCCCC(=O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
22529

> <Molecular_Formula>
C16H24N5O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.136252

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   12.2550    5.0000    0.0000 C   0  0
   11.5405    5.4125    0.0000 C   0  0
   12.9694    5.4125    0.0000 C   0  0
   13.6840    5.0000    0.0000 C   0  0
   14.3984    5.4125    0.0000 C   0  0
   15.1129    5.0000    0.0000 C   0  0
   15.8274    5.4125    0.0000 C   0  0
   16.5419    5.0000    0.0000 C   0  0
   17.2564    5.4125    0.0000 C   0  0
   17.9709    5.0000    0.0000 N   0  0
   17.2564    6.2375    0.0000 O   0  0
   10.7155    5.4125    0.0000 C   0  0
   10.0010    5.0001    0.0000 C   0  0
    9.2866    5.4125    0.0000 C   0  0
    8.5722    5.0001    0.0000 C   0  0
    7.8577    5.4125    0.0000 C   0  0
    7.1433    5.0001    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    5.7144    5.0001    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  2  0
  2 12  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08010004

> <Synonyms>
LMFA08010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08010004

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)N

> <MMDid>
22530

> <Molecular_Formula>
C18H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.271864

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5109    6.5522    0.0000 C   0  0
    6.3279    6.5522    0.0000 C   0  0
    5.5109    5.0000    0.0000 C   0  0
    6.3279    5.0000    0.0000 C   0  0
    5.0000    5.7758    0.0000 C   0  0
    7.0354    6.1437    0.0000 C   0  0
    7.7430    6.5522    0.0000 C   0  0
    7.0354    5.4085    0.0000 C   0  0
    7.7430    5.0000    0.0000 C   0  0
    8.5600    6.5522    0.0000 C   0  0
    8.5600    5.0000    0.0000 C   0  0
    9.2676    6.1437    0.0000 C   0  0
    9.9751    6.5522    0.0000 C   0  0
   10.6827    6.1437    0.0000 C   0  0
   11.3902    6.5522    0.0000 C   0  0
   12.0978    6.1437    0.0000 N   0  0
    9.2676    5.4085    0.0000 C   0  0
    9.9751    5.0000    0.0000 C   0  0
   10.6827    5.4085    0.0000 C   0  0
   11.3902    5.0000    0.0000 C   0  0
   12.0978    5.4085    0.0000 C   0  0
   11.3902    7.3692    0.0000 O   0  0
   12.8053    6.5522    0.0000 C   0  0
   13.5128    6.1437    0.0000 C   0  0
   14.2203    6.5522    0.0000 O   0  0
   14.9277    6.1437    0.0000 P   0  0
   14.9277    5.3269    0.0000 O   0  0
   15.6352    6.5522    0.0000 O   0  0
   15.7169    5.9323    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020002

> <Synonyms>
LMFA08020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020002

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP(=O)(O)O

> <MMDid>
22531

> <Molecular_Formula>
C22H38NO5P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.248761

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5559    6.5504    0.0000 C   0  0
    8.5559    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7962    6.5503    0.0000 C   0  0
   13.5028    6.1424    0.0000 C   0  0
   14.2094    6.5503    0.0000 O   0  0
   13.5028    5.3264    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020003

> <Synonyms>
LMFA08020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020003

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(=O)O

> <MMDid>
22532

> <Molecular_Formula>
C22H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.261694

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    6.5516    0.0000 C   0  0
    6.3274    6.5516    0.0000 C   0  0
    5.5107    5.0000    0.0000 C   0  0
    6.3274    5.0000    0.0000 C   0  0
    5.0000    5.7755    0.0000 C   0  0
    7.0347    6.1433    0.0000 C   0  0
    7.7420    6.5516    0.0000 C   0  0
    7.0347    5.4084    0.0000 C   0  0
    7.7420    5.0000    0.0000 C   0  0
    8.5587    6.5516    0.0000 C   0  0
    8.5587    5.0000    0.0000 C   0  0
    9.2660    6.1433    0.0000 C   0  0
    9.9733    6.5516    0.0000 C   0  0
   10.6806    6.1433    0.0000 C   0  0
   11.3879    6.5516    0.0000 C   0  0
   12.0952    6.1433    0.0000 N   0  0
    9.2660    5.4084    0.0000 C   0  0
    9.9733    5.0000    0.0000 C   0  0
   10.6806    5.4084    0.0000 C   0  0
   11.3879    5.0000    0.0000 C   0  0
   12.0952    5.4084    0.0000 C   0  0
   11.3879    7.3683    0.0000 O   0  0
   12.8025    6.5516    0.0000 C   0  0
   13.5097    6.1433    0.0000 C   0  0
   14.2169    6.5516    0.0000 O   0  0
   13.5097    5.3267    0.0000 O   0  0
   12.8025    7.3682    0.0000 C   0  0
   13.5097    7.7766    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 24 26  2  0
 27 23  1  0
 28 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020004

> <Synonyms>
LMFA08020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020004

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(CO)C(=O)O

> <MMDid>
22533

> <Molecular_Formula>
C23H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.272259

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    6.5489    0.0000 C   0  0
    6.3251    6.5489    0.0000 C   0  0
    5.5098    5.0000    0.0000 C   0  0
    6.3251    5.0000    0.0000 C   0  0
    5.0000    5.7742    0.0000 C   0  0
    7.0311    6.1413    0.0000 C   0  0
    7.7372    6.5489    0.0000 C   0  0
    7.0311    5.4076    0.0000 C   0  0
    7.7372    5.0000    0.0000 C   0  0
    8.5525    6.5489    0.0000 C   0  0
    8.5525    5.0000    0.0000 C   0  0
    9.2585    6.1413    0.0000 C   0  0
    9.9645    6.5489    0.0000 C   0  0
   10.6706    6.1413    0.0000 C   0  0
   11.3767    6.5489    0.0000 C   0  0
   12.0827    6.1413    0.0000 N   0  0
    9.2585    5.4076    0.0000 C   0  0
    9.9645    5.0000    0.0000 C   0  0
   10.6706    5.4076    0.0000 C   0  0
   11.3767    5.0000    0.0000 C   0  0
   12.0827    5.4076    0.0000 C   0  0
   11.3767    7.3641    0.0000 O   0  0
   12.7887    6.5489    0.0000 C   0  0
   13.4947    6.1413    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020006

> <Synonyms>
LMFA08020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020006

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC

> <MMDid>
22534

> <Molecular_Formula>
C22H37NO

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.287514

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3243    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3243    5.0000    0.0000 C   0  0
    5.0000    5.7737    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5505    6.5481    0.0000 C   0  0
    8.5505    5.0000    0.0000 C   0  0
    9.2562    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0
   10.6676    6.1407    0.0000 C   0  0
   11.3732    6.5481    0.0000 C   0  0
   12.0789    6.1407    0.0000 N   0  0
    9.2562    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   10.6676    5.4074    0.0000 C   0  0
   11.3732    5.0000    0.0000 C   0  0
   12.0789    5.4074    0.0000 C   0  0
   11.3732    7.3629    0.0000 O   0  0
   12.7845    6.5480    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020007

> <Synonyms>
LMFA08020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020007

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC

> <MMDid>
22535

> <Molecular_Formula>
C21H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.271864

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    5.5092    6.5472    0.0000 C   0  0
    6.3236    6.5472    0.0000 C   0  0
    5.5092    5.0000    0.0000 C   0  0
    6.3236    5.0000    0.0000 C   0  0
    5.0000    5.7733    0.0000 C   0  0
    7.0288    6.1400    0.0000 C   0  0
    7.7341    6.5472    0.0000 C   0  0
    7.0288    5.4072    0.0000 C   0  0
    7.7341    5.0000    0.0000 C   0  0
    8.5485    6.5472    0.0000 C   0  0
    8.5485    5.0000    0.0000 C   0  0
    9.2537    6.1400    0.0000 C   0  0
    9.9589    6.5472    0.0000 C   0  0
   10.6642    6.1400    0.0000 C   0  0
   11.3695    6.5472    0.0000 C   0  0
   12.0747    6.1400    0.0000 N   0  0
    9.2537    5.4072    0.0000 C   0  0
    9.9589    5.0000    0.0000 C   0  0
   10.6642    5.4072    0.0000 C   0  0
   11.3695    5.0000    0.0000 C   0  0
   12.0747    5.4072    0.0000 C   0  0
   11.3695    7.3615    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020008

> <Synonyms>
LMFA08020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020008

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N

> <MMDid>
22536

> <Molecular_Formula>
C20H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.256214

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7745    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7385    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7385    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6734    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   14.2053    6.5496    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020009

> <Synonyms>
LMFA08020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020009

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCC

> <MMDid>
22537

> <Molecular_Formula>
C23H39NO

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.303164

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7385    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7385    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6734    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   12.7926    7.3652    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020010

> <Synonyms>
LMFA08020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020010

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(C)C

> <MMDid>
22538

> <Molecular_Formula>
C23H39NO

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.303164

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5558    6.5504    0.0000 C   0  0
    8.5558    5.0000    0.0000 C   0  0
    9.2625    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1424    0.0000 N   0  0
    9.2625    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0
   13.5028    6.1424    0.0000 C   0  0
   14.2095    6.5503    0.0000 C   0  0
   14.9161    6.1424    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020011

> <Synonyms>
LMFA08020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020011

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCCC

> <MMDid>
22539

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5559    6.5504    0.0000 C   0  0
    8.5559    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6761    6.1424    0.0000 C   0  0
   11.3828    6.5504    0.0000 C   0  0
   12.0895    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6761    5.4080    0.0000 C   0  0
   11.3828    5.0000    0.0000 C   0  0
   12.0895    5.4080    0.0000 C   0  0
   11.3828    7.3664    0.0000 O   0  0
   12.7962    6.5503    0.0000 C   0  0
   13.5028    6.1424    0.0000 C   0  0
   12.7962    7.3663    0.0000 C   0  0
   13.5028    6.9583    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020012

> <Synonyms>
LMFA08020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020012

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(C)(C)C

> <MMDid>
22540

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5105    6.5510    0.0000 C   0  0
    6.3269    6.5510    0.0000 C   0  0
    5.5105    5.0000    0.0000 C   0  0
    6.3269    5.0000    0.0000 C   0  0
    5.0000    5.7752    0.0000 C   0  0
    7.0339    6.1428    0.0000 C   0  0
    7.7409    6.5510    0.0000 C   0  0
    7.0339    5.4082    0.0000 C   0  0
    7.7409    5.0000    0.0000 C   0  0
    8.5573    6.5510    0.0000 C   0  0
    8.5573    5.0000    0.0000 C   0  0
    9.2643    6.1428    0.0000 C   0  0
    9.9713    6.5510    0.0000 C   0  0
   10.6784    6.1428    0.0000 C   0  0
   11.3854    6.5510    0.0000 C   0  0
   12.0924    6.1428    0.0000 N   0  0
    9.2643    5.4082    0.0000 C   0  0
    9.9713    5.0000    0.0000 C   0  0
   10.6784    5.4082    0.0000 C   0  0
   11.3854    5.0000    0.0000 C   0  0
   12.0924    5.4082    0.0000 C   0  0
   11.3854    7.3674    0.0000 O   0  0
   12.7994    6.5510    0.0000 C   0  0
   13.5064    6.1428    0.0000 C   0  0
   14.2134    6.5510    0.0000 C   0  0
   14.9203    6.1428    0.0000 C   0  0
   15.6272    6.5510    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020013

> <Synonyms>
LMFA08020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020013

> <Canonical_Smiles>
CCCCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22541

> <Molecular_Formula>
C25H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.334464

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5105    6.5510    0.0000 C   0  0
    6.3269    6.5510    0.0000 C   0  0
    5.5105    5.0000    0.0000 C   0  0
    6.3269    5.0000    0.0000 C   0  0
    5.0000    5.7752    0.0000 C   0  0
    7.0339    6.1428    0.0000 C   0  0
    7.7409    6.5510    0.0000 C   0  0
    7.0339    5.4082    0.0000 C   0  0
    7.7409    5.0000    0.0000 C   0  0
    8.5573    6.5510    0.0000 C   0  0
    8.5573    5.0000    0.0000 C   0  0
    9.2643    6.1428    0.0000 C   0  0
    9.9714    6.5510    0.0000 C   0  0
   10.6784    6.1428    0.0000 C   0  0
   11.3854    6.5510    0.0000 C   0  0
   12.0924    6.1428    0.0000 N   0  0
    9.2643    5.4082    0.0000 C   0  0
    9.9714    5.0000    0.0000 C   0  0
   10.6784    5.4082    0.0000 C   0  0
   11.3854    5.0000    0.0000 C   0  0
   12.0924    5.4082    0.0000 C   0  0
   11.3854    7.3674    0.0000 O   0  0
   12.7994    6.5510    0.0000 C   0  0
   13.5064    6.1428    0.0000 C   0  0
   14.2134    6.5510    0.0000 C   0  0
   14.9203    6.1428    0.0000 C   0  0
   14.2134    7.3673    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020014

> <Synonyms>
LMFA08020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020014

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCC(C)C

> <MMDid>
22542

> <Molecular_Formula>
C25H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.334464

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5105    6.5510    0.0000 C   0  0
    6.3269    6.5510    0.0000 C   0  0
    5.5105    5.0000    0.0000 C   0  0
    6.3269    5.0000    0.0000 C   0  0
    5.0000    5.7752    0.0000 C   0  0
    7.0339    6.1428    0.0000 C   0  0
    7.7409    6.5510    0.0000 C   0  0
    7.0339    5.4082    0.0000 C   0  0
    7.7409    5.0000    0.0000 C   0  0
    8.5573    6.5510    0.0000 C   0  0
    8.5573    5.0000    0.0000 C   0  0
    9.2643    6.1428    0.0000 C   0  0
    9.9713    6.5510    0.0000 C   0  0
   10.6784    6.1428    0.0000 C   0  0
   11.3854    6.5510    0.0000 C   0  0
   12.0924    6.1428    0.0000 N   0  0
    9.2643    5.4082    0.0000 C   0  0
    9.9713    5.0000    0.0000 C   0  0
   10.6784    5.4082    0.0000 C   0  0
   11.3854    5.0000    0.0000 C   0  0
   12.0924    5.4082    0.0000 C   0  0
   11.3854    7.3674    0.0000 O   0  0
   12.7994    6.5510    0.0000 C   0  0
   13.5063    6.1428    0.0000 C   0  0
   14.2133    6.5510    0.0000 C   0  0
   12.3912    7.2580    0.0000 C   0  0
   13.2075    7.2580    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 23 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020015

> <Synonyms>
LMFA08020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020015

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(C)(C)CC

> <MMDid>
22543

> <Molecular_Formula>
C25H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.334464

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5558    6.5504    0.0000 C   0  0
    8.5558    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0  1  0  0  0
   13.5028    6.1424    0.0000 C   0  0
   14.2095    6.5503    0.0000 C   0  0
   12.7961    7.3663    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 23 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020016

> <Synonyms>
LMFA08020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020016

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N[C@H](C)CC

> <MMDid>
22544

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5558    6.5504    0.0000 C   0  0
    8.5558    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0  2  0  0  0
   13.5028    6.1424    0.0000 C   0  0
   14.2095    6.5503    0.0000 C   0  0
   12.7961    7.3663    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 23 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020017

> <Synonyms>
LMFA08020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020017

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N[C@@H](C)CC

> <MMDid>
22545

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5559    6.5504    0.0000 C   0  0
    8.5559    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0
   13.5028    6.1424    0.0000 C   0  0
   14.2095    6.5503    0.0000 C   0  0
   14.9161    6.1424    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020018

> <Synonyms>
LMFA08020018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020018

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCCO

> <MMDid>
22546

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5105    6.5510    0.0000 C   0  0
    6.3269    6.5510    0.0000 C   0  0
    5.5105    5.0000    0.0000 C   0  0
    6.3269    5.0000    0.0000 C   0  0
    5.0000    5.7752    0.0000 C   0  0
    7.0339    6.1428    0.0000 C   0  0
    7.7409    6.5510    0.0000 C   0  0
    7.0339    5.4082    0.0000 C   0  0
    7.7409    5.0000    0.0000 C   0  0
    8.5573    6.5510    0.0000 C   0  0
    8.5573    5.0000    0.0000 C   0  0
    9.2643    6.1428    0.0000 C   0  0
    9.9713    6.5510    0.0000 C   0  0
   10.6784    6.1428    0.0000 C   0  0
   11.3854    6.5510    0.0000 C   0  0
   12.0924    6.1428    0.0000 N   0  0
    9.2643    5.4082    0.0000 C   0  0
    9.9713    5.0000    0.0000 C   0  0
   10.6784    5.4082    0.0000 C   0  0
   11.3854    5.0000    0.0000 C   0  0
   12.0924    5.4082    0.0000 C   0  0
   11.3854    7.3674    0.0000 O   0  0
   12.7994    6.5510    0.0000 C   0  0
   13.5063    6.1428    0.0000 C   0  0
   12.3912    7.2580    0.0000 C   0  0
   13.2075    7.2580    0.0000 C   0  0
   14.2133    6.5510    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020019

> <Synonyms>
LMFA08020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020019

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(C)(C)CO

> <MMDid>
22547

> <Molecular_Formula>
C24H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.313729

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    6.5516    0.0000 C   0  0
    6.3274    6.5516    0.0000 C   0  0
    5.5107    5.0000    0.0000 C   0  0
    6.3274    5.0000    0.0000 C   0  0
    5.0000    5.7755    0.0000 C   0  0
    7.0347    6.1433    0.0000 C   0  0
    7.7420    6.5516    0.0000 C   0  0
    7.0347    5.4084    0.0000 C   0  0
    7.7420    5.0000    0.0000 C   0  0
    8.5587    6.5516    0.0000 C   0  0
    8.5587    5.0000    0.0000 C   0  0
    9.2660    6.1433    0.0000 C   0  0
    9.9733    6.5516    0.0000 C   0  0
   10.6806    6.1433    0.0000 C   0  0
   11.3879    6.5516    0.0000 C   0  0
   12.0952    6.1433    0.0000 N   0  0
    9.2660    5.4084    0.0000 C   0  0
    9.9733    5.0000    0.0000 C   0  0
   10.6806    5.4084    0.0000 C   0  0
   11.3879    5.0000    0.0000 C   0  0
   12.0952    5.4084    0.0000 C   0  0
   11.3879    7.3683    0.0000 O   0  0
   12.8024    6.5516    0.0000 C   0  0
   13.5097    6.1433    0.0000 C   0  0
   14.2169    6.5516    0.0000 C   0  0
   14.9242    6.1433    0.0000 C   0  0
   15.6314    6.5516    0.0000 C   0  0
   16.3387    6.1433    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020020

> <Synonyms>
LMFA08020020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020020

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCCCCO

> <MMDid>
22548

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5559    6.5504    0.0000 C   0  0
    8.5559    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3828    6.5504    0.0000 C   0  0
   12.0895    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3828    5.0000    0.0000 C   0  0
   12.0895    5.4080    0.0000 C   0  0
   11.3828    7.3664    0.0000 O   0  0
   12.7962    6.5503    0.0000 C   0  0
   13.5028    6.1424    0.0000 C   0  0
   12.7962    7.3663    0.0000 O   0  0
   13.5028    7.7743    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020021

> <Synonyms>
LMFA08020021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020021

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(C)OC

> <MMDid>
22549

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5109    6.5522    0.0000 C   0  0
    6.3279    6.5522    0.0000 C   0  0
    5.5109    5.0000    0.0000 C   0  0
    6.3279    5.0000    0.0000 C   0  0
    5.0000    5.7758    0.0000 C   0  0
    7.0354    6.1437    0.0000 C   0  0
    7.7430    6.5522    0.0000 C   0  0
    7.0354    5.4085    0.0000 C   0  0
    7.7430    5.0000    0.0000 C   0  0
    8.5600    6.5522    0.0000 C   0  0
    8.5600    5.0000    0.0000 C   0  0
    9.2675    6.1437    0.0000 C   0  0
    9.9751    6.5522    0.0000 C   0  0
   10.6827    6.1437    0.0000 C   0  0
   11.3902    6.5522    0.0000 C   0  0
   12.0977    6.1437    0.0000 N   0  0
    9.2675    5.4085    0.0000 C   0  0
    9.9751    5.0000    0.0000 C   0  0
   10.6827    5.4085    0.0000 C   0  0
   11.3902    5.0000    0.0000 C   0  0
   12.0977    5.4085    0.0000 C   0  0
   11.3902    7.3692    0.0000 O   0  0
   12.8053    6.5521    0.0000 C   0  0
   13.5127    6.1437    0.0000 C   0  0
   14.2203    6.5521    0.0000 N   0  0
   14.9278    6.1437    0.0000 C   0  0
   15.6352    6.5521    0.0000 C   0  0
   14.2203    7.3691    0.0000 C   0  0
   14.7979    7.9468    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 26 25  1  0
 27 26  1  0
 25 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020022

> <Synonyms>
LMFA08020022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020022

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCN(CC)CC

> <MMDid>
22550

> <Molecular_Formula>
C26H46N2O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.361013

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    5.5098    6.5489    0.0000 C   0  0
    6.3251    6.5489    0.0000 C   0  0
    5.5098    5.0000    0.0000 C   0  0
    6.3251    5.0000    0.0000 C   0  0
    5.0000    5.7742    0.0000 C   0  0
    7.0311    6.1413    0.0000 C   0  0
    7.7372    6.5489    0.0000 C   0  0
    7.0311    5.4076    0.0000 C   0  0
    7.7372    5.0000    0.0000 C   0  0
    8.5525    6.5489    0.0000 C   0  0
    8.5525    5.0000    0.0000 C   0  0
    9.2585    6.1413    0.0000 C   0  0
    9.9645    6.5489    0.0000 C   0  0
   10.6706    6.1413    0.0000 C   0  0
   11.3766    6.5489    0.0000 C   0  0
   12.0827    6.1413    0.0000 N   0  0
    9.2585    5.4076    0.0000 C   0  0
    9.9645    5.0000    0.0000 C   0  0
   10.6706    5.4076    0.0000 C   0  0
   11.3766    5.0000    0.0000 C   0  0
   12.0827    5.4076    0.0000 C   0  0
   11.3766    7.3641    0.0000 O   0  0
   12.7887    6.5489    0.0000 C   0  0
   12.6591    5.5648    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020023

> <Synonyms>
LMFA08020023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020023

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)C

> <MMDid>
22551

> <Molecular_Formula>
C22H37NO

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.287514

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.7732    0.0000 C   0  0
    6.3263    6.7732    0.0000 C   0  0
    5.5103    5.2228    0.0000 C   0  0
    6.3263    5.2228    0.0000 C   0  0
    5.0000    5.9977    0.0000 C   0  0
    7.0330    6.3652    0.0000 C   0  0
    7.7398    6.7732    0.0000 C   0  0
    7.0330    5.6309    0.0000 C   0  0
    7.7398    5.2228    0.0000 C   0  0
    8.5558    6.7732    0.0000 C   0  0
    8.5558    5.2228    0.0000 C   0  0
    9.2625    6.3652    0.0000 C   0  0
    9.9692    6.7732    0.0000 C   0  0
   10.6760    6.3652    0.0000 C   0  0
   11.3827    6.7732    0.0000 C   0  0
   12.0894    6.3652    0.0000 N   0  0
    9.2625    5.6309    0.0000 C   0  0
    9.9692    5.2228    0.0000 C   0  0
   10.6760    5.6309    0.0000 C   0  0
   11.3827    5.2228    0.0000 C   0  0
   12.0894    5.6309    0.0000 C   0  0
   11.3827    7.5892    0.0000 O   0  0
   12.7961    6.7732    0.0000 C   0  0
   12.6664    5.7882    0.0000 C   0  0
   13.0073    7.5614    0.0000 C   0  0
   12.8776    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 16  1  0
 25 23  1  0
 26 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020024

> <Synonyms>
LMFA08020024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020024

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(CC)CC

> <MMDid>
22552

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5558    6.5504    0.0000 C   0  0
    8.5558    5.0000    0.0000 C   0  0
    9.2625    6.1424    0.0000 C   0  0
    9.9692    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1424    0.0000 N   0  0
    9.2625    5.4080    0.0000 C   0  0
    9.9692    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0
   12.6664    5.5653    0.0000 C   0  0
   13.0073    7.3385    0.0000 C   0  0
   13.7955    7.5497    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 16  1  0
 25 23  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020025

> <Synonyms>
LMFA08020025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020025

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(C)CCO

> <MMDid>
22553

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5105    6.7740    0.0000 C   0  0
    6.3269    6.7740    0.0000 C   0  0
    5.5105    5.2229    0.0000 C   0  0
    6.3269    5.2229    0.0000 C   0  0
    5.0000    5.9982    0.0000 C   0  0
    7.0339    6.3658    0.0000 C   0  0
    7.7409    6.7740    0.0000 C   0  0
    7.0339    5.6311    0.0000 C   0  0
    7.7409    5.2229    0.0000 C   0  0
    8.5573    6.7740    0.0000 C   0  0
    8.5573    5.2229    0.0000 C   0  0
    9.2643    6.3658    0.0000 C   0  0
    9.9713    6.7740    0.0000 C   0  0
   10.6784    6.3658    0.0000 C   0  0
   11.3854    6.7740    0.0000 C   0  0
   12.0924    6.3658    0.0000 N   0  0
    9.2643    5.6311    0.0000 C   0  0
    9.9713    5.2229    0.0000 C   0  0
   10.6784    5.6311    0.0000 C   0  0
   11.3854    5.2229    0.0000 C   0  0
   12.0924    5.6311    0.0000 C   0  0
   11.3854    7.5903    0.0000 O   0  0
   12.7994    6.7739    0.0000 C   0  0
   12.6696    5.7885    0.0000 C   0  0
   13.0107    7.5624    0.0000 C   0  0
   13.7992    7.7737    0.0000 O   0  0
   12.8809    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 16  1  0
 25 23  1  0
 26 25  1  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020026

> <Synonyms>
LMFA08020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020026

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(CC)CCO

> <MMDid>
22554

> <Molecular_Formula>
C24H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.313729

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    6.9860    0.0000 C   0  0
    6.3274    6.9860    0.0000 C   0  0
    5.5107    5.4344    0.0000 C   0  0
    6.3274    5.4344    0.0000 C   0  0
    5.0000    6.2099    0.0000 C   0  0
    7.0347    6.5777    0.0000 C   0  0
    7.7420    6.9860    0.0000 C   0  0
    7.0347    5.8427    0.0000 C   0  0
    7.7420    5.4344    0.0000 C   0  0
    8.5587    6.9860    0.0000 C   0  0
    8.5587    5.4344    0.0000 C   0  0
    9.2660    6.5777    0.0000 C   0  0
    9.9733    6.9860    0.0000 C   0  0
   10.6806    6.5777    0.0000 C   0  0
   11.3879    6.9860    0.0000 C   0  0
   12.0951    6.5777    0.0000 N   0  0
    9.2660    5.8427    0.0000 C   0  0
    9.9733    5.4344    0.0000 C   0  0
   10.6806    5.8427    0.0000 C   0  0
   11.3879    5.4344    0.0000 C   0  0
   12.0951    5.8427    0.0000 C   0  0
   11.3879    7.8027    0.0000 O   0  0
   12.8024    6.9860    0.0000 C   0  0
   12.6726    6.0002    0.0000 C   0  0
   13.0138    7.7748    0.0000 C   0  0
   13.8026    7.9861    0.0000 O   0  0
   12.8840    5.2114    0.0000 C   0  0
   13.6728    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 16  1  0
 25 23  1  0
 26 25  1  0
 24 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020027

> <Synonyms>
LMFA08020027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020027

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(CCC)CCO

> <MMDid>
22555

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    6.9860    0.0000 C   0  0
    6.3274    6.9860    0.0000 C   0  0
    5.5107    5.4344    0.0000 C   0  0
    6.3274    5.4344    0.0000 C   0  0
    5.0000    6.2099    0.0000 C   0  0
    7.0347    6.5777    0.0000 C   0  0
    7.7420    6.9860    0.0000 C   0  0
    7.0347    5.8427    0.0000 C   0  0
    7.7420    5.4344    0.0000 C   0  0
    8.5587    6.9860    0.0000 C   0  0
    8.5587    5.4344    0.0000 C   0  0
    9.2660    6.5777    0.0000 C   0  0
    9.9733    6.9860    0.0000 C   0  0
   10.6806    6.5777    0.0000 C   0  0
   11.3879    6.9860    0.0000 C   0  0
   12.0951    6.5777    0.0000 N   0  0
    9.2660    5.8427    0.0000 C   0  0
    9.9733    5.4344    0.0000 C   0  0
   10.6806    5.8427    0.0000 C   0  0
   11.3879    5.4344    0.0000 C   0  0
   12.0951    5.8427    0.0000 C   0  0
   11.3879    7.8027    0.0000 O   0  0
   12.8024    6.9860    0.0000 C   0  0
   12.6726    6.0002    0.0000 C   0  0
   13.0138    7.7748    0.0000 C   0  0
   13.8026    7.9861    0.0000 O   0  0
   12.8840    5.2114    0.0000 C   0  0
   13.6728    5.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 16  1  0
 25 23  1  0
 26 25  1  0
 24 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020028

> <Synonyms>
LMFA08020028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020028

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N(CCO)CCO

> <MMDid>
22556

> <Molecular_Formula>
C24H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.308644

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3243    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3243    5.0000    0.0000 C   0  0
    5.0000    5.7737    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5505    6.5481    0.0000 C   0  0
    8.5505    5.0000    0.0000 C   0  0
    9.2562    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0
   10.6676    6.1407    0.0000 C   0  0
   11.3732    6.5481    0.0000 C   0  0
   12.0789    6.1407    0.0000 N   0  0
    9.2562    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   10.6676    5.4074    0.0000 C   0  0
   11.3732    5.0000    0.0000 C   0  0
   12.0789    5.4074    0.0000 C   0  0
   11.3732    7.3629    0.0000 O   0  0
   12.7845    6.5480    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020029

> <Synonyms>
LMFA08020029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020029

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NO

> <MMDid>
22557

> <Molecular_Formula>
C20H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.251129

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    5.5115    7.8628    0.0000 C   0  0
    6.3295    7.8628    0.0000 C   0  0
    5.5115    6.3086    0.0000 C   0  0
    6.3295    6.3086    0.0000 C   0  0
    5.0000    7.0854    0.0000 C   0  0
    7.0379    7.4538    0.0000 C   0  0
    7.7464    7.8628    0.0000 C   0  0
    7.0379    6.7177    0.0000 C   0  0
    7.7464    6.3086    0.0000 C   0  0
    8.5644    7.8628    0.0000 C   0  0
    8.5644    6.3086    0.0000 C   0  0
    9.2728    7.4538    0.0000 C   0  0
    9.9812    7.8628    0.0000 C   0  0
   10.6896    7.4538    0.0000 C   0  0
   11.3980    7.8628    0.0000 C   0  0
   12.1065    7.4538    0.0000 N   0  0
    9.2728    6.7177    0.0000 C   0  0
    9.9812    6.3086    0.0000 C   0  0
   10.6896    6.7177    0.0000 C   0  0
   11.3980    6.3086    0.0000 C   0  0
   12.1065    6.7177    0.0000 C   0  0
   11.3980    8.6807    0.0000 O   0  0
   12.8149    7.8627    0.0000 C   0  0
   13.5231    7.4538    0.0000 C   0  0
   14.2315    7.8627    0.0000 O   0  0
   13.5231    6.6359    0.0000 C   0  0
   12.8149    8.6806    0.0000 C   0  0
   12.8148    6.2269    0.0000 C   0  0
   12.8148    5.4089    0.0000 C   0  0
   13.5231    5.0000    0.0000 C   0  0
   14.2315    5.4089    0.0000 C   0  0
   14.2315    6.2269    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020030

> <Synonyms>
LMFA08020030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020030

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(C)C(O)c1ccccc1

> <MMDid>
22558

> <Molecular_Formula>
C29H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.329379

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5176    6.5728    0.0000 C   0  0
    6.3455    6.5728    0.0000 C   0  0
    5.5176    5.0000    0.0000 C   0  0
    6.3455    5.0000    0.0000 C   0  0
    5.0000    5.7861    0.0000 C   0  0
    7.0624    6.1589    0.0000 C   0  0
    7.7794    6.5728    0.0000 C   0  0
    7.0624    5.4139    0.0000 C   0  0
    7.7794    5.0000    0.0000 C   0  0
    8.6073    6.5728    0.0000 C   0  0
    8.6073    5.0000    0.0000 C   0  0
    9.3242    6.1589    0.0000 C   0  0
   10.0411    6.5728    0.0000 C   0  0
   10.7581    6.1589    0.0000 C   0  0
   11.4750    6.5728    0.0000 C   0  0
   12.1920    6.1589    0.0000 N   0  0
    9.3242    5.4139    0.0000 C   0  0
   10.0411    5.0000    0.0000 C   0  0
   10.7581    5.4139    0.0000 C   0  0
   11.4750    5.0000    0.0000 C   0  0
   12.1920    5.4139    0.0000 C   0  0
   11.4750    7.4006    0.0000 O   0  0
   12.9089    6.5728    0.0000 C   0  0
   13.6257    6.1589    0.0000 C   0  0
   14.3427    6.5728    0.0000 C   0  0
   10.7581    5.6294    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 14 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020033

> <Synonyms>
LMFA08020033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020033

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCC

> <MMDid>
22559

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5256    6.5969    0.0000 C   0  0
    6.3661    6.5969    0.0000 C   0  0
    5.5256    5.0000    0.0000 C   0  0
    6.3661    5.0000    0.0000 C   0  0
    5.0000    5.7982    0.0000 C   0  0
    7.0941    6.1767    0.0000 C   0  0
    7.8221    6.5969    0.0000 C   0  0
    7.0941    5.4203    0.0000 C   0  0
    7.8221    5.0000    0.0000 C   0  0
    8.6626    6.5969    0.0000 C   0  0
    8.6626    5.0000    0.0000 C   0  0
    9.3905    6.1767    0.0000 C   0  0
   10.1185    6.5969    0.0000 C   0  0
   10.8464    6.1767    0.0000 C   0  0
   11.5744    6.5969    0.0000 C   0  0
   12.3023    6.1767    0.0000 N   0  0
    9.3905    5.4203    0.0000 C   0  0
   10.1185    5.0000    0.0000 C   0  0
   10.8464    5.4203    0.0000 C   0  0
   11.5744    5.0000    0.0000 C   0  0
   12.3023    5.4203    0.0000 C   0  0
   11.5744    7.4374    0.0000 O   0  0
   13.0302    6.5969    0.0000 C   0  0
   13.7581    6.1767    0.0000 C   0  0
   14.4860    6.5969    0.0000 C   0  0
   10.5852    5.7241    0.0000 C   0  0
   11.1082    5.7232    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 14 26  1  0
 14 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020034

> <Synonyms>
LMFA08020034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020034

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)NCCC

> <MMDid>
22560

> <Molecular_Formula>
C25H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.334464

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5176    6.5728    0.0000 C   0  0
    6.3455    6.5728    0.0000 C   0  0
    5.5176    5.0000    0.0000 C   0  0
    6.3455    5.0000    0.0000 C   0  0
    5.0000    5.7861    0.0000 C   0  0
    7.0624    6.1589    0.0000 C   0  0
    7.7794    6.5728    0.0000 C   0  0
    7.0624    5.4139    0.0000 C   0  0
    7.7794    5.0000    0.0000 C   0  0
    8.6073    6.5728    0.0000 C   0  0
    8.6073    5.0000    0.0000 C   0  0
    9.3242    6.1589    0.0000 C   0  0
   10.0411    6.5728    0.0000 C   0  0
   10.7581    6.1589    0.0000 C   0  0
   11.4750    6.5728    0.0000 C   0  0
   12.1920    6.1589    0.0000 N   0  0
    9.3242    5.4139    0.0000 C   0  0
   10.0411    5.0000    0.0000 C   0  0
   10.7581    5.4139    0.0000 C   0  0
   11.4750    5.0000    0.0000 C   0  0
   12.1920    5.4139    0.0000 C   0  0
   11.4750    7.4006    0.0000 O   0  0
   12.9089    6.5728    0.0000 C   0  0
   13.6258    6.1589    0.0000 C   0  0
   10.7581    5.6294    0.0000 C   0  0
   12.9089    7.4005    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 14 25  1  0
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020035

> <Synonyms>
LMFA08020035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020035

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NC(C)C

> <MMDid>
22561

> <Molecular_Formula>
C24H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.318814

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5256    6.5969    0.0000 C   0  0
    6.3662    6.5969    0.0000 C   0  0
    5.5256    5.0000    0.0000 C   0  0
    6.3662    5.0000    0.0000 C   0  0
    5.0000    5.7982    0.0000 C   0  0
    7.0941    6.1767    0.0000 C   0  0
    7.8221    6.5969    0.0000 C   0  0
    7.0941    5.4203    0.0000 C   0  0
    7.8221    5.0000    0.0000 C   0  0
    8.6626    6.5969    0.0000 C   0  0
    8.6626    5.0000    0.0000 C   0  0
    9.3906    6.1767    0.0000 C   0  0
   10.1185    6.5969    0.0000 C   0  0
   10.8465    6.1767    0.0000 C   0  0
   11.5744    6.5969    0.0000 C   0  0
   12.3023    6.1767    0.0000 N   0  0
    9.3906    5.4203    0.0000 C   0  0
   10.1185    5.0000    0.0000 C   0  0
   10.8465    5.4203    0.0000 C   0  0
   11.5744    5.0000    0.0000 C   0  0
   12.3023    5.4203    0.0000 C   0  0
   11.5744    7.4374    0.0000 O   0  0
   13.0302    6.5969    0.0000 C   0  0
   13.7581    6.1767    0.0000 C   0  0
   10.5852    5.7241    0.0000 C   0  0
   11.1082    5.7232    0.0000 C   0  0
   13.0302    7.4373    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 14 25  1  0
 14 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020036

> <Synonyms>
LMFA08020036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020036

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)NC(C)C

> <MMDid>
22562

> <Molecular_Formula>
C25H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.334464

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5252    6.5958    0.0000 C   0  0
    6.3652    6.5958    0.0000 C   0  0
    5.5252    5.0000    0.0000 C   0  0
    6.3652    5.0000    0.0000 C   0  0
    5.0000    5.7976    0.0000 C   0  0
    7.0926    6.1759    0.0000 C   0  0
    7.8201    6.5958    0.0000 C   0  0
    7.0926    5.4200    0.0000 C   0  0
    7.8201    5.0000    0.0000 C   0  0
    8.6601    6.5958    0.0000 C   0  0
    8.6601    5.0000    0.0000 C   0  0
    9.3875    6.1759    0.0000 C   0  0
   10.1149    6.5958    0.0000 C   0  0
   10.8424    6.1759    0.0000 C   0  0
   11.5698    6.5958    0.0000 C   0  0
   12.2973    6.1759    0.0000 N   0  0
    9.3875    5.4200    0.0000 C   0  0
   10.1149    5.0000    0.0000 C   0  0
   10.8424    5.4200    0.0000 C   0  0
   11.5698    5.0000    0.0000 C   0  0
   12.2973    5.4200    0.0000 C   0  0
   11.5698    7.4358    0.0000 O   0  0
   13.0247    6.5958    0.0000 C   0  0
   13.7520    6.1759    0.0000 C   0  0  2  0  0  0
   10.5813    5.7236    0.0000 C   0  0
   11.1040    5.7227    0.0000 C   0  0
   14.4794    6.5958    0.0000 C   0  0
   13.7520    5.3360    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 14 25  1  0
 14 26  1  0
 24 27  1  0
 24 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020037

> <Synonyms>
LMFA08020037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020037

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)NC[C@H](C)O

> <MMDid>
22563

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5252    6.5958    0.0000 C   0  0
    6.3652    6.5958    0.0000 C   0  0
    5.5252    5.0000    0.0000 C   0  0
    6.3652    5.0000    0.0000 C   0  0
    5.0000    5.7976    0.0000 C   0  0
    7.0926    6.1759    0.0000 C   0  0
    7.8201    6.5958    0.0000 C   0  0
    7.0926    5.4200    0.0000 C   0  0
    7.8201    5.0000    0.0000 C   0  0
    8.6601    6.5958    0.0000 C   0  0
    8.6601    5.0000    0.0000 C   0  0
    9.3875    6.1759    0.0000 C   0  0
   10.1149    6.5958    0.0000 C   0  0
   10.8424    6.1759    0.0000 C   0  0
   11.5698    6.5958    0.0000 C   0  0
   12.2973    6.1759    0.0000 N   0  0
    9.3875    5.4200    0.0000 C   0  0
   10.1149    5.0000    0.0000 C   0  0
   10.8424    5.4200    0.0000 C   0  0
   11.5698    5.0000    0.0000 C   0  0
   12.2973    5.4200    0.0000 C   0  0
   11.5698    7.4358    0.0000 O   0  0
   13.0247    6.5958    0.0000 C   0  0  1  0  0  0
   13.7520    6.1759    0.0000 C   0  0
   10.5813    5.7236    0.0000 C   0  0
   11.1040    5.7227    0.0000 C   0  0
   14.4794    6.5958    0.0000 O   0  0
   13.0247    7.4356    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 14 25  1  0
 14 26  1  0
 24 27  1  0
 23 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020038

> <Synonyms>
LMFA08020038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020038

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)N[C@H](C)CO

> <MMDid>
22564

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5252    6.5958    0.0000 C   0  0
    6.3652    6.5958    0.0000 C   0  0
    5.5252    5.0000    0.0000 C   0  0
    6.3652    5.0000    0.0000 C   0  0
    5.0000    5.7976    0.0000 C   0  0
    7.0926    6.1759    0.0000 C   0  0
    7.8201    6.5958    0.0000 C   0  0
    7.0926    5.4200    0.0000 C   0  0
    7.8201    5.0000    0.0000 C   0  0
    8.6601    6.5958    0.0000 C   0  0
    8.6601    5.0000    0.0000 C   0  0
    9.3875    6.1759    0.0000 C   0  0
   10.1149    6.5958    0.0000 C   0  0
   10.8424    6.1759    0.0000 C   0  0
   11.5698    6.5958    0.0000 C   0  0
   12.2973    6.1759    0.0000 N   0  0
    9.3875    5.4200    0.0000 C   0  0
   10.1149    5.0000    0.0000 C   0  0
   10.8424    5.4200    0.0000 C   0  0
   11.5698    5.0000    0.0000 C   0  0
   12.2973    5.4200    0.0000 C   0  0
   11.5698    7.4358    0.0000 O   0  0
   13.0247    6.5958    0.0000 C   0  0  2  0  0  0
   13.7520    6.1759    0.0000 C   0  0
   10.5813    5.7236    0.0000 C   0  0
   11.1040    5.7227    0.0000 C   0  0
   14.4794    6.5958    0.0000 O   0  0
   13.0247    7.4356    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 14 25  1  0
 14 26  1  0
 24 27  1  0
 23 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020039

> <Synonyms>
LMFA08020039

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020039

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)N[C@@H](C)CO

> <MMDid>
22565

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1423    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5558    6.5504    0.0000 C   0  0
    8.5558    5.0000    0.0000 C   0  0
    9.2625    6.1423    0.0000 C   0  0
    9.9692    6.5504    0.0000 C   0  0
   10.6760    6.1423    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1423    0.0000 N   0  0
    9.2625    5.4080    0.0000 C   0  0
    9.9692    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0  1  0  0  0
   13.5027    6.1423    0.0000 C   0  0
   14.2093    6.5503    0.0000 O   0  0
   12.7961    7.3663    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 23 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020040

> <Synonyms>
LMFA08020040

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020040

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N[C@H](C)CO

> <MMDid>
22566

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1423    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5558    6.5504    0.0000 C   0  0
    8.5558    5.0000    0.0000 C   0  0
    9.2625    6.1423    0.0000 C   0  0
    9.9692    6.5504    0.0000 C   0  0
   10.6760    6.1423    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0894    6.1423    0.0000 N   0  0
    9.2625    5.4080    0.0000 C   0  0
    9.9692    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0894    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7961    6.5503    0.0000 C   0  0
   13.5027    6.1423    0.0000 C   0  0  1  0  0  0
   14.2093    6.5503    0.0000 O   0  0
   13.5027    5.3264    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 24 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020041

> <Synonyms>
LMFA08020041

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020041

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC[C@H](C)O

> <MMDid>
22567

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.5236    6.5910    0.0000 C   0  0
    6.3610    6.5910    0.0000 C   0  0
    5.5236    5.0000    0.0000 C   0  0
    6.3610    5.0000    0.0000 C   0  0
    5.0000    5.7952    0.0000 C   0  0
    7.0862    6.1723    0.0000 C   0  0
    7.8115    6.5910    0.0000 C   0  0
    7.0862    5.4187    0.0000 C   0  0
    7.8115    5.0000    0.0000 C   0  0
    8.6489    6.5910    0.0000 C   0  0
    8.6489    5.0000    0.0000 C   0  0
    9.3741    6.1723    0.0000 C   0  0
   10.0993    6.5910    0.0000 C   0  0
   10.8245    6.1723    0.0000 C   0  0
   11.5497    6.5910    0.0000 C   0  0
   12.2749    6.1723    0.0000 N   0  0
    9.3741    5.4187    0.0000 C   0  0
   10.0993    5.0000    0.0000 C   0  0
   10.8245    5.4187    0.0000 C   0  0
   11.5497    5.0000    0.0000 C   0  0
   12.2749    5.4187    0.0000 C   0  0
   11.5497    7.4283    0.0000 O   0  0
   13.0001    6.5909    0.0000 C   0  0  1  0  0  0
   13.7253    6.1723    0.0000 C   0  0
   14.4504    6.5909    0.0000 O   0  0
    9.1082    5.8792    0.0000 C   0  0
    9.6510    5.8984    0.0000 C   0  0
   13.0001    5.0001    0.0000 C   0  0
   13.7253    5.4187    0.0000 C   0  0
   13.0001    7.4282    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 17 26  1  0
 17 27  1  0
 28 21  1  0
 29 28  1  0
 23 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020043

> <Synonyms>
LMFA08020043

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020043

> <Canonical_Smiles>
CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N[C@H](C)CO

> <MMDid>
22568

> <Molecular_Formula>
C27H47NO2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.360679

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.5236    6.5909    0.0000 C   0  0
    6.3610    6.5909    0.0000 C   0  0
    5.5236    5.0000    0.0000 C   0  0
    6.3610    5.0000    0.0000 C   0  0
    5.0000    5.7952    0.0000 C   0  0
    7.0862    6.1722    0.0000 C   0  0
    7.8115    6.5909    0.0000 C   0  0
    7.0862    5.4187    0.0000 C   0  0
    7.8115    5.0000    0.0000 C   0  0
    8.6489    6.5909    0.0000 C   0  0
    8.6489    5.0000    0.0000 C   0  0
    9.3741    6.1722    0.0000 C   0  0
   10.0993    6.5909    0.0000 C   0  0
   10.8245    6.1722    0.0000 C   0  0
   11.5497    6.5909    0.0000 C   0  0
   12.2749    6.1722    0.0000 N   0  0
    9.3741    5.4187    0.0000 C   0  0
   10.0993    5.0000    0.0000 C   0  0
   10.8245    5.4187    0.0000 C   0  0
   11.5497    5.0000    0.0000 C   0  0
   12.2749    5.4187    0.0000 C   0  0
   11.5497    7.4283    0.0000 O   0  0
   13.0001    6.5909    0.0000 C   0  0
   13.7252    6.1722    0.0000 C   0  0  1  0  0  0
    9.1082    5.8792    0.0000 C   0  0
    9.6510    5.8984    0.0000 C   0  0
   13.0001    5.0001    0.0000 C   0  0
   13.7252    5.4187    0.0000 C   0  0
   14.3173    6.7644    0.0000 O   0  0
   14.4504    5.7536    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 17 25  1  0
 17 26  1  0
 27 21  1  0
 28 27  1  0
 24 29  1  0
 24 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020044

> <Synonyms>
LMFA08020044

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020044

> <Canonical_Smiles>
CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC[C@H](C)O

> <MMDid>
22569

> <Molecular_Formula>
C27H47NO2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.360679

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.5236    6.5910    0.0000 C   0  0
    6.3610    6.5910    0.0000 C   0  0
    5.5236    5.0000    0.0000 C   0  0
    6.3610    5.0000    0.0000 C   0  0
    5.0000    5.7952    0.0000 C   0  0
    7.0862    6.1723    0.0000 C   0  0
    7.8115    6.5910    0.0000 C   0  0
    7.0862    5.4187    0.0000 C   0  0
    7.8115    5.0000    0.0000 C   0  0
    8.6489    6.5910    0.0000 C   0  0
    8.6489    5.0000    0.0000 C   0  0
    9.3741    6.1723    0.0000 C   0  0
   10.0993    6.5910    0.0000 C   0  0
   10.8245    6.1723    0.0000 C   0  0
   11.5497    6.5910    0.0000 C   0  0
   12.2749    6.1723    0.0000 N   0  0
    9.3741    5.4187    0.0000 C   0  0
   10.0993    5.0000    0.0000 C   0  0
   10.8245    5.4187    0.0000 C   0  0
   11.5497    5.0000    0.0000 C   0  0
   12.2749    5.4187    0.0000 C   0  0
   11.5497    7.4283    0.0000 O   0  0
   13.0001    6.5909    0.0000 C   0  0
   13.7253    6.1723    0.0000 C   0  0
    9.1082    5.8792    0.0000 C   0  0
    9.6510    5.8984    0.0000 C   0  0
   13.0001    5.0001    0.0000 C   0  0
   13.7253    5.4187    0.0000 C   0  0
   14.4504    6.5909    0.0000 O   0  0
   15.1756    6.1723    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 17 25  1  0
 17 26  1  0
 27 21  1  0
 28 27  1  0
 29 24  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020045

> <Synonyms>
LMFA08020045

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020045

> <Canonical_Smiles>
CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOC

> <MMDid>
22570

> <Molecular_Formula>
C27H47NO2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.360679

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5239    6.5918    0.0000 C   0  0
    6.3618    6.5918    0.0000 C   0  0
    5.5239    5.0000    0.0000 C   0  0
    6.3618    5.0000    0.0000 C   0  0
    5.0000    5.7956    0.0000 C   0  0
    7.0873    6.1729    0.0000 C   0  0
    7.8130    6.5918    0.0000 C   0  0
    7.0873    5.4189    0.0000 C   0  0
    7.8130    5.0000    0.0000 C   0  0
    8.6508    6.5918    0.0000 C   0  0
    8.6508    5.0000    0.0000 C   0  0
    9.3764    6.1729    0.0000 C   0  0
   10.1020    6.5918    0.0000 C   0  0
   10.8276    6.1729    0.0000 C   0  0
   11.5532    6.5918    0.0000 C   0  0
   12.2788    6.1729    0.0000 N   0  0
    9.3764    5.4189    0.0000 C   0  0
   10.1020    5.0000    0.0000 C   0  0
   10.8276    5.4189    0.0000 C   0  0
   11.5532    5.0000    0.0000 C   0  0
   12.2788    5.4189    0.0000 C   0  0
   11.5532    7.4296    0.0000 O   0  0
   13.0044    6.5917    0.0000 C   0  0
   13.7299    6.1729    0.0000 C   0  0
    9.1104    5.8797    0.0000 C   0  0
    9.6535    5.8989    0.0000 C   0  0
   13.0044    5.0001    0.0000 C   0  0
   13.7299    5.4189    0.0000 C   0  0
   14.4555    6.5917    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 17 25  1  0
 17 26  1  0
 27 21  1  0
 28 27  1  0
 29 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020046

> <Synonyms>
LMFA08020046

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020046

> <Canonical_Smiles>
CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCC

> <MMDid>
22571

> <Molecular_Formula>
C27H47NO

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.365764

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5252    6.5958    0.0000 C   0  0
    6.3652    6.5958    0.0000 C   0  0
    5.5252    5.0000    0.0000 C   0  0
    6.3652    5.0000    0.0000 C   0  0
    5.0000    5.7976    0.0000 C   0  0
    7.0926    6.1759    0.0000 C   0  0
    7.8201    6.5958    0.0000 C   0  0
    7.0926    5.4200    0.0000 C   0  0
    7.8201    5.0000    0.0000 C   0  0
    8.6601    6.5958    0.0000 C   0  0
    8.6601    5.0000    0.0000 C   0  0
    9.3875    6.1759    0.0000 C   0  0
   10.1149    6.5958    0.0000 C   0  0
   10.8424    6.1759    0.0000 C   0  0
   11.5698    6.5958    0.0000 C   0  0
   12.2973    6.1759    0.0000 N   0  0
    9.3875    5.4200    0.0000 C   0  0
   10.1149    5.0000    0.0000 C   0  0
   10.8424    5.4200    0.0000 C   0  0
   11.5698    5.0000    0.0000 C   0  0
   12.2973    5.4200    0.0000 C   0  0
   11.5698    7.4358    0.0000 O   0  0
   13.0247    6.5958    0.0000 C   0  0
   13.7520    6.1759    0.0000 C   0  0  2  0  0  0
   10.5813    5.7236    0.0000 C   0  0
   11.1040    5.7227    0.0000 C   0  0
   14.4794    6.5958    0.0000 O   0  0
   13.7520    5.3360    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 14 25  1  0
 14 26  1  0
 24 27  1  6
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020047

> <Synonyms>
LMFA08020047

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020047

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)NC[C@@H](C)O

> <MMDid>
22572

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7385    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7385    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6734    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   14.2052    6.5496    0.0000 F   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020049

> <Synonyms>
LMFA08020049

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020049

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)NCCF

> <MMDid>
22573

> <Molecular_Formula>
C22H44FNO

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.3406922

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    5.5115    6.5541    0.0000 C   0  0
    6.3295    6.5541    0.0000 C   0  0
    5.5115    5.0000    0.0000 C   0  0
    6.3295    5.0000    0.0000 C   0  0
    5.0000    5.7768    0.0000 C   0  0
    7.0379    6.1451    0.0000 C   0  0
    7.7464    6.5541    0.0000 C   0  0
    7.0379    5.4090    0.0000 C   0  0
    7.7464    5.0000    0.0000 C   0  0
    8.5644    6.5541    0.0000 C   0  0
    8.5644    5.0000    0.0000 C   0  0
    9.2728    6.1451    0.0000 C   0  0
    9.9812    6.5541    0.0000 C   0  0
   10.6896    6.1451    0.0000 C   0  0
   11.3980    6.5541    0.0000 C   0  0
   12.1064    6.1451    0.0000 N   0  0
    9.2728    5.4090    0.0000 C   0  0
    9.9812    5.0000    0.0000 C   0  0
   10.6896    5.4090    0.0000 C   0  0
   11.3980    5.0000    0.0000 C   0  0
   12.1064    5.4090    0.0000 C   0  0
   11.3980    7.3721    0.0000 O   0  0
   12.8148    6.5540    0.0000 C   0  0
   13.5232    6.1451    0.0000 C   0  0
   14.2316    6.5540    0.0000 C   0  0
   14.2316    7.3720    0.0000 C   0  0
   13.5232    7.7810    0.0000 C   0  0
   12.8148    7.3720    0.0000 C   0  0
   14.9398    7.7809    0.0000 S   0  0
   14.5309    8.4893    0.0000 O   0  0
   15.3488    7.0726    0.0000 O   0  0
   15.6482    8.1900    0.0000 N   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020050

> <Synonyms>
LMFA08020050

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020050

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Nc1ccc(cc1)S(=O)(=O)N

> <MMDid>
22574

> <Molecular_Formula>
C26H38N2O3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.260314

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    5.5115    6.5541    0.0000 C   0  0
    6.3295    6.5541    0.0000 C   0  0
    5.5115    5.0000    0.0000 C   0  0
    6.3295    5.0000    0.0000 C   0  0
    5.0000    5.7768    0.0000 C   0  0
    7.0379    6.1451    0.0000 C   0  0
    7.7463    6.5541    0.0000 C   0  0
    7.0379    5.4090    0.0000 C   0  0
    7.7463    5.0000    0.0000 C   0  0
    8.5644    6.5541    0.0000 C   0  0
    8.5644    5.0000    0.0000 C   0  0
    9.2727    6.1451    0.0000 C   0  0
    9.9811    6.5541    0.0000 C   0  0
   10.6896    6.1451    0.0000 C   0  0
   11.3980    6.5541    0.0000 C   0  0
   12.1064    6.1451    0.0000 N   0  0
    9.2727    5.4090    0.0000 C   0  0
    9.9811    5.0000    0.0000 C   0  0
   10.6896    5.4090    0.0000 C   0  0
   11.3980    5.0000    0.0000 C   0  0
   12.1064    5.4090    0.0000 C   0  0
   11.3980    7.3720    0.0000 O   0  0
   12.9243    6.1451    0.0000 S   0  0
   12.9243    6.9630    0.0000 O   0  0
   12.9243    5.3271    0.0000 O   0  0
   13.7423    6.1451    0.0000 C   0  0
   14.1513    5.4367    0.0000 C   0  0
   14.9692    5.4367    0.0000 C   0  0
   15.3782    6.1451    0.0000 C   0  0
   14.9692    6.8534    0.0000 C   0  0
   14.1513    6.8534    0.0000 C   0  0
   16.1961    6.1451    0.0000 Br  0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 16 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020051

> <Synonyms>
LMFA08020051

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020051

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NS(=O)(=O)c1ccc(Br)cc1

> <MMDid>
22575

> <Molecular_Formula>
C26H36BrNO3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.1599276

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    5.5107    6.5516    0.0000 C   0  0
    6.3274    6.5516    0.0000 C   0  0
    5.5107    5.0000    0.0000 C   0  0
    6.3274    5.0000    0.0000 C   0  0
    5.0000    5.7755    0.0000 C   0  0
    7.0347    6.1433    0.0000 C   0  0
    7.7420    6.5516    0.0000 C   0  0
    7.0347    5.4084    0.0000 C   0  0
    7.7420    5.0000    0.0000 C   0  0
    8.5587    6.5516    0.0000 C   0  0
    8.5587    5.0000    0.0000 C   0  0
    9.2660    6.1433    0.0000 C   0  0
    9.9733    6.5516    0.0000 C   0  0
   10.6806    6.1433    0.0000 C   0  0
   11.3879    6.5516    0.0000 C   0  0
   12.0951    6.1433    0.0000 N   0  0
    9.2660    5.4084    0.0000 C   0  0
    9.9733    5.0000    0.0000 C   0  0
   10.6806    5.4084    0.0000 C   0  0
   11.3879    5.0000    0.0000 C   0  0
   12.0951    5.4084    0.0000 C   0  0
   11.3879    7.3683    0.0000 O   0  0
   12.5035    5.4360    0.0000 C   0  0
   13.3202    5.4360    0.0000 C   0  0
   13.7284    6.1433    0.0000 O   0  0
   13.3202    6.8505    0.0000 C   0  0
   12.5035    6.8505    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020052

> <Synonyms>
LMFA08020052

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020052

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N1CCOCC1

> <MMDid>
22576

> <Molecular_Formula>
C24H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.298079

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    5.5117    6.5549    0.0000 C   0  0
    6.3302    6.5549    0.0000 C   0  0
    5.5117    5.0000    0.0000 C   0  0
    6.3302    5.0000    0.0000 C   0  0
    5.0000    5.7772    0.0000 C   0  0
    7.0389    6.1457    0.0000 C   0  0
    7.7477    6.5549    0.0000 C   0  0
    7.0389    5.4092    0.0000 C   0  0
    7.7477    5.0000    0.0000 C   0  0
    8.5662    6.5549    0.0000 C   0  0
    8.5662    5.0000    0.0000 C   0  0
    9.2749    6.1457    0.0000 C   0  0
    9.9837    6.5549    0.0000 C   0  0
   10.6925    6.1457    0.0000 C   0  0
   11.4012    6.5549    0.0000 C   0  0
   12.1100    6.1457    0.0000 N   0  0
    9.2749    5.4092    0.0000 C   0  0
    9.9837    5.0000    0.0000 C   0  0
   10.6925    5.4092    0.0000 C   0  0
   11.4012    5.0000    0.0000 C   0  0
   12.1100    5.4092    0.0000 C   0  0
   11.4012    7.3733    0.0000 O   0  0
   12.8188    6.5548    0.0000 C   0  0
   13.5274    6.1457    0.0000 C   0  0
   14.2361    6.5548    0.0000 C   0  0
   14.9448    6.1457    0.0000 C   0  0
   15.6535    6.5548    0.0000 C   0  0
   15.6535    7.3732    0.0000 C   0  0
   14.9448    7.7824    0.0000 C   0  0
   14.2361    7.3732    0.0000 C   0  0
   16.3622    7.7824    0.0000 S   0  0
   15.9530    8.4911    0.0000 O   0  0
   16.7714    7.0737    0.0000 O   0  0
   17.0709    8.1916    0.0000 N   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020053

> <Synonyms>
LMFA08020053

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020053

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(cc1)S(=O)(=O)N

> <MMDid>
22577

> <Molecular_Formula>
C28H42N2O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.291614

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    5.5114    6.6355    0.0000 C   0  0
    6.3291    6.6355    0.0000 C   0  0
    5.5114    5.0818    0.0000 C   0  0
    6.3291    5.0818    0.0000 C   0  0
    5.0000    5.8583    0.0000 C   0  0
    7.0373    6.2266    0.0000 C   0  0
    7.7456    6.6355    0.0000 C   0  0
    7.0373    5.4907    0.0000 C   0  0
    7.7456    5.0818    0.0000 C   0  0
    8.5634    6.6355    0.0000 C   0  0
    8.5634    5.0818    0.0000 C   0  0
    9.2716    6.2266    0.0000 C   0  0
    9.9798    6.6355    0.0000 C   0  0
   10.6881    6.2266    0.0000 C   0  0
   11.3963    6.6355    0.0000 C   0  0
   12.1045    6.2266    0.0000 N   0  0
    9.2716    5.4907    0.0000 C   0  0
    9.9798    5.0818    0.0000 C   0  0
   10.6881    5.4907    0.0000 C   0  0
   11.3963    5.0818    0.0000 C   0  0
   12.1045    5.4907    0.0000 C   0  0
   11.3963    7.4532    0.0000 O   0  0
   12.8127    6.6354    0.0000 C   0  0
   13.5208    6.2266    0.0000 C   0  0
   14.2289    6.6354    0.0000 O   0  0
   14.9370    6.2266    0.0000 C   0  0
   14.9370    5.4088    0.0000 C   0  0
   15.6451    5.0000    0.0000 C   0  0
   16.3533    5.4088    0.0000 C   0  0
   16.3533    6.2266    0.0000 C   0  0
   15.6451    6.6355    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020054

> <Synonyms>
LMFA08020054

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020054

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOc1ccccc1

> <MMDid>
22578

> <Molecular_Formula>
C28H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.313729

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7386    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6735    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6735    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   14.2052    6.5496    0.0000 F   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020055

> <Synonyms>
LMFA08020055

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020055

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCF

> <MMDid>
22579

> <Molecular_Formula>
C22H36FNO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.2780922

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5192    6.5776    0.0000 C   0  0
    6.3496    6.5776    0.0000 C   0  0
    5.5192    5.0000    0.0000 C   0  0
    6.3496    5.0000    0.0000 C   0  0
    5.0000    5.7885    0.0000 C   0  0
    7.0687    6.1624    0.0000 C   0  0
    7.7878    6.5776    0.0000 C   0  0
    7.0687    5.4152    0.0000 C   0  0
    7.7878    5.0000    0.0000 C   0  0
    8.6182    6.5776    0.0000 C   0  0
    8.6182    5.0000    0.0000 C   0  0
    9.3373    6.1624    0.0000 C   0  0
   10.0564    6.5776    0.0000 C   0  0
   10.7755    6.1624    0.0000 C   0  0
   11.4946    6.5776    0.0000 C   0  0
   12.2137    6.1624    0.0000 N   0  0
    9.3373    5.4152    0.0000 C   0  0
   10.0564    5.0000    0.0000 C   0  0
   10.7755    5.4152    0.0000 C   0  0
   11.4946    5.0000    0.0000 C   0  0
   12.2137    5.4152    0.0000 C   0  0
   11.4946    7.4079    0.0000 O   0  0
   12.9328    6.5775    0.0000 C   0  0
   13.6518    6.1624    0.0000 C   0  0
   14.3708    6.5775    0.0000 F   0  0
   10.7755    5.6936    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020056

> <Synonyms>
LMFA08020056

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020056

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22580

> <Molecular_Formula>
C23H38FNO

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.2937422

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.5317    6.6154    0.0000 C   0  0
    6.3820    6.6154    0.0000 C   0  0
    5.5317    5.0000    0.0000 C   0  0
    6.3820    5.0000    0.0000 C   0  0
    5.0000    5.8074    0.0000 C   0  0
    7.1183    6.1903    0.0000 C   0  0
    7.8547    6.6154    0.0000 C   0  0
    7.1183    5.4251    0.0000 C   0  0
    7.8547    5.0000    0.0000 C   0  0
    8.7050    6.6154    0.0000 C   0  0
    8.7050    5.0000    0.0000 C   0  0
    9.4414    6.1903    0.0000 C   0  0
   10.1778    6.6154    0.0000 C   0  0
   10.9142    6.1903    0.0000 C   0  0
   11.6505    6.6154    0.0000 C   0  0
   12.3869    6.1903    0.0000 N   0  0
    9.4414    5.4251    0.0000 C   0  0
   10.1778    5.0000    0.0000 C   0  0
   10.9142    5.4251    0.0000 C   0  0
   11.6505    5.0000    0.0000 C   0  0
   12.3869    5.4251    0.0000 C   0  0
   11.6505    7.4657    0.0000 O   0  0
   13.1232    6.6154    0.0000 C   0  0
   13.8595    6.1903    0.0000 C   0  0
    9.1714    5.8927    0.0000 C   0  0
    9.7226    5.9122    0.0000 C   0  0
   13.1232    5.0001    0.0000 C   0  0
   13.8595    5.4251    0.0000 C   0  0
   14.5959    6.6154    0.0000 F   0  0
   10.9142    5.7083    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 17 25  1  0
 17 26  1  0
 27 21  1  0
 28 27  1  0
 29 24  1  0
 14 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020066

> <Synonyms>
LMFA08020066

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020066

> <Canonical_Smiles>
CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22581

> <Molecular_Formula>
C27H46FNO

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.3563422

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    5.5311    6.6138    0.0000 C   0  0
    6.3806    6.6138    0.0000 C   0  0
    5.5311    5.0000    0.0000 C   0  0
    6.3806    5.0000    0.0000 C   0  0
    5.0000    5.8066    0.0000 C   0  0
    7.1162    6.1891    0.0000 C   0  0
    7.8518    6.6138    0.0000 C   0  0
    7.1162    5.4247    0.0000 C   0  0
    7.8518    5.0000    0.0000 C   0  0
    8.7013    6.6138    0.0000 C   0  0
    8.7013    5.0000    0.0000 C   0  0
    9.4369    6.1891    0.0000 C   0  0
   10.1725    6.6138    0.0000 C   0  0
   10.9081    6.1891    0.0000 C   0  0
   11.6437    6.6138    0.0000 C   0  0
   12.3794    6.1891    0.0000 N   0  0
    9.4369    5.4247    0.0000 C   0  0
   10.1725    5.0000    0.0000 C   0  0
   10.9081    5.4247    0.0000 C   0  0
   11.6437    5.0000    0.0000 C   0  0
   12.3794    5.4247    0.0000 C   0  0
   11.6437    7.4632    0.0000 O   0  0
   13.1150    6.6137    0.0000 C   0  0
   13.8505    6.1891    0.0000 C   0  0
    9.1672    5.8918    0.0000 C   0  0
    9.7178    5.9113    0.0000 C   0  0
   13.1150    5.0001    0.0000 C   0  0
   13.8505    5.4247    0.0000 C   0  0
   14.5861    6.6137    0.0000 F   0  0
   10.9081    5.7076    0.0000 C   0  0
   14.5861    5.0001    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 17 25  1  0
 17 26  1  0
 27 21  1  0
 28 27  1  0
 29 24  1  0
 14 30  1  0
 31 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020067

> <Synonyms>
LMFA08020067

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020067

> <Canonical_Smiles>
CCCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22582

> <Molecular_Formula>
C28H48FNO

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.3719922

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5262    6.5987    0.0000 C   0  0
    6.3677    6.5987    0.0000 C   0  0
    5.5262    5.0000    0.0000 C   0  0
    6.3677    5.0000    0.0000 C   0  0
    5.0000    5.7991    0.0000 C   0  0
    7.0964    6.1780    0.0000 C   0  0
    7.8252    6.5987    0.0000 C   0  0
    7.0964    5.4207    0.0000 C   0  0
    7.8252    5.0000    0.0000 C   0  0
    8.6667    6.5987    0.0000 C   0  0
    8.6667    5.0000    0.0000 C   0  0
    9.3954    6.1780    0.0000 C   0  0
   10.1242    6.5987    0.0000 C   0  0
   10.8530    6.1780    0.0000 C   0  0
   11.5817    6.5987    0.0000 C   0  0
   12.3104    6.1780    0.0000 N   0  0
    9.3954    5.4207    0.0000 C   0  0
   10.1242    5.0000    0.0000 C   0  0
   10.8530    5.4207    0.0000 C   0  0
   11.5817    5.0000    0.0000 C   0  0
   12.3104    5.4207    0.0000 C   0  0
   11.5817    7.4402    0.0000 O   0  0
   13.0392    6.5987    0.0000 C   0  0
   13.7678    6.1780    0.0000 C   0  0
   13.0392    5.0001    0.0000 C   0  0
   13.7678    5.4207    0.0000 C   0  0
   14.4966    6.5987    0.0000 F   0  0
   10.8530    5.7010    0.0000 C   0  0
    9.3954    5.9343    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 25  1  0
 27 24  1  0
 14 28  1  0
 17 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020068

> <Synonyms>
LMFA08020068

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020068

> <Canonical_Smiles>
CCCCCCC(C)\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22583

> <Molecular_Formula>
C26H44FNO

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.3406922

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.5187    7.2944    0.0000 C   0  0
    6.3483    7.2944    0.0000 C   0  0
    5.5187    5.7183    0.0000 C   0  0
    6.3483    5.7183    0.0000 C   0  0
    5.0000    6.5061    0.0000 C   0  0
    7.0667    6.8796    0.0000 C   0  0
    7.7851    7.2944    0.0000 C   0  0
    7.0667    6.1331    0.0000 C   0  0
    7.7851    5.7183    0.0000 C   0  0
    8.6147    7.2944    0.0000 C   0  0
    8.6147    5.7183    0.0000 C   0  0
    9.3331    6.8796    0.0000 C   0  0
   10.0515    7.2944    0.0000 C   0  0
   10.7699    6.8796    0.0000 C   0  0
   11.4883    7.2944    0.0000 C   0  0
   12.2067    6.8796    0.0000 N   0  0
    9.3331    6.1331    0.0000 C   0  0
   10.0515    5.7183    0.0000 C   0  0
   10.7699    6.1331    0.0000 C   0  0
   11.4883    5.7183    0.0000 C   0  0
   12.2067    6.1331    0.0000 C   0  0
   11.4883    8.1239    0.0000 O   0  0
   12.9251    7.2944    0.0000 C   0  0
   13.6434    6.8796    0.0000 C   0  0
   12.9251    5.7184    0.0000 C   0  0
   13.6434    6.1331    0.0000 C   0  0
   14.3618    7.2944    0.0000 F   0  0
   10.7699    6.4094    0.0000 C   0  0
    9.6367    5.0000    0.0000 C   0  0
   10.4662    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 25  1  0
 27 24  1  0
 14 28  1  0
 18 29  1  0
 18 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020069

> <Synonyms>
LMFA08020069

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020069

> <Canonical_Smiles>
CCCCCC(C)(C)C\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22584

> <Molecular_Formula>
C27H46FNO

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.3563422

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5188    7.4060    0.0000 C   0  0
    6.3485    7.4060    0.0000 C   0  0
    5.5188    5.8297    0.0000 C   0  0
    6.3485    5.8297    0.0000 C   0  0
    5.0000    6.6175    0.0000 C   0  0
    7.0671    6.9911    0.0000 C   0  0
    7.7857    7.4060    0.0000 C   0  0
    7.0671    6.2445    0.0000 C   0  0
    7.7857    5.8297    0.0000 C   0  0
    8.6154    7.4060    0.0000 C   0  0
    8.6154    5.8297    0.0000 C   0  0
    9.3339    6.9911    0.0000 C   0  0
   10.0524    7.4060    0.0000 C   0  0
   10.7710    6.9911    0.0000 C   0  0
   11.4896    7.4060    0.0000 C   0  0
   12.2081    6.9911    0.0000 N   0  0
    9.3339    6.2445    0.0000 C   0  0
   10.0524    5.8297    0.0000 C   0  0
   10.7710    6.2445    0.0000 C   0  0
   11.4896    5.8297    0.0000 C   0  0
   12.2081    6.2445    0.0000 C   0  0
   11.4896    8.2357    0.0000 O   0  0
   12.9266    7.4059    0.0000 C   0  0
   13.6451    6.9911    0.0000 C   0  0
   12.9266    5.8297    0.0000 C   0  0
   13.6451    6.2445    0.0000 C   0  0
   14.3637    7.4059    0.0000 F   0  0
   10.7710    6.5208    0.0000 C   0  0
   10.0524    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 25  1  0
 27 24  1  0
 14 28  1  0
 18 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020070

> <Synonyms>
LMFA08020070

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020070

> <Canonical_Smiles>
CCCCCC(C)C\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22585

> <Molecular_Formula>
C26H44FNO

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.3406922

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5188    6.5764    0.0000 C   0  0
    6.3485    6.5764    0.0000 C   0  0
    5.5188    5.0000    0.0000 C   0  0
    6.3485    5.0000    0.0000 C   0  0
    5.0000    5.7879    0.0000 C   0  0
    7.0671    6.1615    0.0000 C   0  0
    7.7857    6.5764    0.0000 C   0  0
    7.0671    5.4149    0.0000 C   0  0
    7.7857    5.0000    0.0000 C   0  0
    8.6154    6.5764    0.0000 C   0  0
    8.6154    5.0000    0.0000 C   0  0
    9.3339    6.1615    0.0000 C   0  0
   10.0525    6.5764    0.0000 C   0  0
   10.7711    6.1615    0.0000 C   0  0
   11.4896    6.5764    0.0000 C   0  0
   12.2081    6.1615    0.0000 N   0  0
    9.3339    5.4149    0.0000 C   0  0
   10.0525    5.0000    0.0000 C   0  0
   10.7711    5.4149    0.0000 C   0  0
   11.4896    5.0000    0.0000 C   0  0
   12.2081    5.4149    0.0000 C   0  0
   11.4896    7.4060    0.0000 O   0  0
   12.9267    6.5763    0.0000 C   0  0
   13.6452    6.1615    0.0000 C   0  0
   12.9267    5.0001    0.0000 C   0  0
   13.6452    5.4149    0.0000 C   0  0
   14.3637    6.5763    0.0000 F   0  0
   10.7711    5.6912    0.0000 C   0  0
   14.3636    5.0001    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 25  1  0
 27 24  1  0
 14 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020071

> <Synonyms>
LMFA08020071

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020071

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF

> <MMDid>
22586

> <Molecular_Formula>
C26H44FNO

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.3406922

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   11.5515    6.2698    0.0000 C   0  0
   10.8336    5.8554    0.0000 C   0  0
   10.1158    6.2698    0.0000 C   0  0
    9.3979    5.8554    0.0000 C   0  0
    8.6799    6.2698    0.0000 C   0  0
    7.8508    6.2698    0.0000 C   0  0
    7.1331    5.8554    0.0000 C   0  0
    6.4152    6.2698    0.0000 C   0  0
    5.5862    6.2698    0.0000 C   0  0
    5.0000    5.6835    0.0000 C   0  0
    5.5862    5.0000    0.0000 C   0  0
    6.4152    5.0000    0.0000 C   0  0
    7.1331    5.4144    0.0000 C   0  0
    7.8508    5.0000    0.0000 C   0  0
    8.6799    5.0000    0.0000 C   0  0
   11.5515    6.9773    0.0000 O   0  0
   12.2721    5.8536    0.0000 N   0  0
    9.3881    5.4088    0.0000 C   0  0
   10.0964    5.0000    0.0000 C   0  0
   10.8046    5.4088    0.0000 C   0  0
   11.5129    5.0000    0.0000 C   0  0
   12.2210    5.4088    0.0000 C   0  0
   12.9900    6.2681    0.0000 C   0  0
   13.7079    5.8536    0.0000 C   0  0
   12.9900    7.0970    0.0000 C   0  0
   14.4257    6.2681    0.0000 O   0  0
   13.7079    7.5115    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 10 11  1  0
  1 16  2  0
  1 17  1  0
 18 15  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08020072

> <Synonyms>
LMFA08020072

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08020072

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(CO)CO

> <MMDid>
22587

> <Molecular_Formula>
C23H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.292994

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   13.6571    5.6795    0.0000 N   0  0
   12.9356    6.0948    0.0000 C   0  0
   12.9356    6.9287    0.0000 O   0  0
   12.2143    5.6795    0.0000 C   0  0
   11.4928    6.0948    0.0000 C   0  0
   10.7714    5.6795    0.0000 C   0  0
   10.0500    6.0948    0.0000 C   0  0
    9.3285    5.6795    0.0000 C   0  0
    8.6071    6.0948    0.0000 C   0  0
    7.8857    5.6795    0.0000 C   0  0
    7.1642    6.0948    0.0000 C   0  0
    6.4428    5.6795    0.0000 C   0  0
    5.7213    6.0948    0.0000 C   0  0
    5.0000    5.6795    0.0000 C   0  0
   11.4928    6.8910    0.0000 O   0  0
   14.3823    6.0982    0.0000 C   0  0  2  0  0  0
   15.1361    5.6630    0.0000 C   0  0
   15.7831    6.2454    0.0000 O   0  0
   15.4289    7.0407    0.0000 C   0  0
   14.5633    6.9497    0.0000 C   0  0
   15.1361    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  2  0
 16  1  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 17 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08030001

> <Synonyms>
LMFA08030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08030001

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

> <MMDid>
22588

> <Molecular_Formula>
C16H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.194009

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7745    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7385    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7385    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6734    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   14.2053    6.5496    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040002

> <Synonyms>
LMFA08040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040002

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NCCO

> <MMDid>
22589

> <Molecular_Formula>
C22H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.313729

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3244    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3244    5.0000    0.0000 C   0  0
    5.0000    5.7738    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5506    6.5481    0.0000 C   0  0
    8.5506    5.0000    0.0000 C   0  0
    9.2562    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0
   10.6676    6.1407    0.0000 N   0  0
    9.2562    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   10.6676    5.4074    0.0000 C   0  0
   11.3733    5.0000    0.0000 C   0  0
   12.0789    5.4074    0.0000 C   0  0
    9.9619    7.3628    0.0000 O   0  0
   11.3732    6.5480    0.0000 C   0  0
   12.0788    6.1407    0.0000 C   0  0
   12.7845    6.5480    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 13 20  2  0
 21 14  1  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040003

> <Synonyms>
LMFA08040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040003

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)NCCO

> <MMDid>
22590

> <Molecular_Formula>
C20H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.266779

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3244    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3244    5.0000    0.0000 C   0  0
    5.0000    5.7738    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7357    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7357    5.0000    0.0000 C   0  0
    8.5506    6.5481    0.0000 C   0  0
    8.5506    5.0000    0.0000 C   0  0
    9.2562    6.1407    0.0000 C   0  0
    9.9619    6.5481    0.0000 C   0  0
   10.6676    6.1407    0.0000 N   0  0
    9.2562    5.4074    0.0000 C   0  0
    9.9619    5.0000    0.0000 C   0  0
   10.6676    5.4074    0.0000 C   0  0
   11.3733    5.0000    0.0000 C   0  0
   12.0789    5.4074    0.0000 C   0  0
    9.9619    7.3628    0.0000 O   0  0
   11.3732    6.5480    0.0000 C   0  0
   12.0788    6.1407    0.0000 C   0  0
   12.7845    6.5480    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 13 20  2  0
 21 14  1  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040004

> <Synonyms>
LMFA08040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040004

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO

> <MMDid>
22591

> <Molecular_Formula>
C20H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.282429

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1419    0.0000 C   0  0
    7.7386    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5543    6.5497    0.0000 C   0  0
    8.5543    5.0000    0.0000 C   0  0
    9.2606    6.1419    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6735    6.1419    0.0000 C   0  0
   11.3799    6.5497    0.0000 C   0  0
   12.0863    6.1419    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   11.3799    7.3653    0.0000 O   0  0
   10.7827    5.0000    0.0000 C   0  0
   11.4891    5.4078    0.0000 C   0  0
   12.1954    5.0000    0.0000 C   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4990    6.1419    0.0000 C   0  0
   14.2054    6.5496    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 15 19  2  0
 18 20  2  0
 21 20  1  0
 22 21  1  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040005

> <Synonyms>
LMFA08040005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040005

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)NCCO

> <MMDid>
22592

> <Molecular_Formula>
C22H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.298079

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3244    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3244    5.0000    0.0000 C   0  0
    5.0000    5.7738    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7358    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7358    5.0000    0.0000 C   0  0
    8.5506    6.5481    0.0000 C   0  0
    8.5506    5.0000    0.0000 C   0  0
    9.2563    6.1407    0.0000 C   0  0
    9.9620    6.5481    0.0000 C   0  0
   10.6677    6.1407    0.0000 N   0  0
    9.2563    5.4074    0.0000 C   0  0
    9.9620    5.0000    0.0000 C   0  0
    9.9620    7.3629    0.0000 O   0  0
   11.3733    6.5481    0.0000 C   0  0
   12.0789    6.1407    0.0000 C   0  0
   12.7846    6.5481    0.0000 O   0  0
   10.7768    5.0000    0.0000 C   0  0
   11.4824    5.4074    0.0000 C   0  0
   12.1880    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 16 15  1  0
 13 17  2  0
 18 14  1  0
 19 18  1  0
 20 19  1  0
 16 21  2  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040006

> <Synonyms>
LMFA08040006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040006

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)NCCO

> <MMDid>
22593

> <Molecular_Formula>
C20H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.251129

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    5.5095    6.5481    0.0000 C   0  0
    6.3244    6.5481    0.0000 C   0  0
    5.5095    5.0000    0.0000 C   0  0
    6.3244    5.0000    0.0000 C   0  0
    5.0000    5.7738    0.0000 C   0  0
    7.0300    6.1407    0.0000 C   0  0
    7.7358    6.5481    0.0000 C   0  0
    7.0300    5.4074    0.0000 C   0  0
    7.7358    5.0000    0.0000 C   0  0
    8.5506    6.5481    0.0000 C   0  0
    8.5506    5.0000    0.0000 C   0  0
    9.2563    6.1407    0.0000 C   0  0
    9.9620    6.5481    0.0000 C   0  0
   10.6677    6.1407    0.0000 N   0  0
    9.2563    5.4074    0.0000 C   0  0
    9.9620    5.0000    0.0000 C   0  0
    9.9620    7.3629    0.0000 O   0  0
   11.3733    6.5481    0.0000 C   0  0
   12.0789    6.1407    0.0000 C   0  0
   12.7846    6.5481    0.0000 O   0  0
   10.7768    5.0000    0.0000 C   0  0
   11.4824    5.4074    0.0000 C   0  0
   12.1880    5.0000    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 16 15  1  0
 13 17  2  0
 18 14  1  0
 19 18  1  0
 20 19  1  0
 16 21  2  0
 22 21  1  0
 23 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040007

> <Synonyms>
LMFA08040007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040007

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)NCCO

> <MMDid>
22594

> <Molecular_Formula>
C20H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.266779

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1419    0.0000 C   0  0
    7.7386    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5543    6.5497    0.0000 C   0  0
    8.5543    5.0000    0.0000 C   0  0
    9.2607    6.1419    0.0000 C   0  0
    9.9671    6.5497    0.0000 C   0  0
   10.6735    6.1419    0.0000 C   0  0
    9.2607    5.4078    0.0000 C   0  0
    9.9671    5.0000    0.0000 C   0  0
   11.3799    6.5497    0.0000 C   0  0
   12.0862    6.1419    0.0000 N   0  0
   10.7827    5.0000    0.0000 C   0  0
   11.4891    5.4078    0.0000 C   0  0
   12.1955    5.0000    0.0000 C   0  0
   11.3799    7.3652    0.0000 O   0  0
   12.7926    6.5497    0.0000 C   0  0
   13.4990    6.1419    0.0000 C   0  0
   14.2053    6.5497    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 16 15  1  0
 17 14  1  0
 18 17  1  0
 16 19  2  0
 20 19  1  0
 21 20  1  0
 17 22  2  0
 23 18  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040008

> <Synonyms>
LMFA08040008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040008

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22595

> <Molecular_Formula>
C22H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.266779

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5169    6.5705    0.0000 C   0  0
    6.3435    6.5705    0.0000 C   0  0
    5.5169    5.0000    0.0000 C   0  0
    6.3435    5.0000    0.0000 C   0  0
    5.0000    5.7850    0.0000 C   0  0
    7.0594    6.1572    0.0000 C   0  0
    7.7753    6.5705    0.0000 C   0  0
    7.0594    5.4133    0.0000 C   0  0
    7.7753    5.0000    0.0000 C   0  0
    8.6020    6.5705    0.0000 C   0  0
    8.6020    5.0000    0.0000 C   0  0
    9.3178    6.1572    0.0000 C   0  0
   10.0337    6.5705    0.0000 C   0  0
   10.7496    6.1572    0.0000 C   0  0
    9.3178    5.4133    0.0000 C   0  0
   10.0337    5.0000    0.0000 C   0  0
   11.4654    6.5704    0.0000 N   0  0
   10.8603    5.0000    0.0000 C   0  0
   11.5761    5.4133    0.0000 C   0  0
   12.2919    5.0000    0.0000 C   0  0
   13.1185    5.0000    0.0000 C   0  0
   13.8343    5.4133    0.0000 C   0  0
   14.5502    5.0000    0.0000 C   0  0
   10.7496    5.5993    0.0000 O   0  0
   12.1812    6.1572    0.0000 C   0  0
   12.8971    6.5704    0.0000 C   0  0
   13.6129    6.1572    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 16 15  1  0
 17 14  1  0
 16 18  2  0
 19 18  1  0
 20 19  1  0
 20 21  2  0
 22 21  1  0
 23 22  1  0
 14 24  2  0
 25 17  1  0
 26 25  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040009

> <Synonyms>
LMFA08040009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040009

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO

> <MMDid>
22596

> <Molecular_Formula>
C24H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.282429

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7385    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7385    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6734    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   14.2052    6.5496    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040010

> <Synonyms>
LMFA08040010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040010

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)NCCO

> <MMDid>
22597

> <Molecular_Formula>
C22H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.329379

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5809    7.2768    0.0000 C   0  0
    6.2386    7.8723    0.0000 C   0  0
    5.4301    6.2547    0.0000 C   0  0
    5.9729    5.5530    0.0000 C   0  0
    5.0000    6.7522    0.0000 C   0  0
    6.7744    8.2382    0.0000 C   0  0
    7.3095    8.2493    0.0000 C   0  0
    6.5481    5.0023    0.0000 C   0  0
    7.2046    5.0044    0.0000 C   0  0
    8.1966    8.2493    0.0000 C   0  0
    8.0916    5.0222    0.0000 C   0  0
    8.7262    8.2272    0.0000 C   0  0
    8.8370    5.0000    0.0000 C   0  0
    9.3415    7.7670    0.0000 C   0  0
   10.1577    8.2382    0.0000 C   0  0
   10.9739    7.7670    0.0000 C   0  0
   11.7901    8.2382    0.0000 N   0  0
   12.6063    7.7670    0.0000 C   0  0
   13.4225    8.2382    0.0000 C   0  0
   14.2387    7.7670    0.0000 O   0  0
    9.6439    5.4658    0.0000 C   0  0
   10.4506    5.0000    0.0000 C   0  0
   11.2573    5.4658    0.0000 C   0  0
   12.0642    5.0000    0.0000 C   0  0
   10.9739    7.0184    0.0000 O   0  0
  1  2  3  0
  3  4  3  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  3  0
  9 11  3  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040014

> <Synonyms>
LMFA08040014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040014

> <Canonical_Smiles>
CCCCCC#CCC#CCC#CCC#CCCCC(=O)NCCO

> <MMDid>
22598

> <Molecular_Formula>
C22H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.219829

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5176    6.5728    0.0000 C   0  0
    6.3455    6.5728    0.0000 C   0  0
    5.5176    5.0000    0.0000 C   0  0
    6.3455    5.0000    0.0000 C   0  0
    5.0000    5.7861    0.0000 C   0  0
    7.0624    6.1589    0.0000 C   0  0
    7.7794    6.5728    0.0000 C   0  0
    7.0624    5.4139    0.0000 C   0  0
    7.7794    5.0000    0.0000 C   0  0
    8.6073    6.5728    0.0000 C   0  0
    8.6073    5.0000    0.0000 C   0  0
    9.3242    6.1589    0.0000 C   0  0
   10.0411    6.5728    0.0000 C   0  0
   10.7581    6.1589    0.0000 C   0  0
   11.4750    6.5728    0.0000 C   0  0
   12.1920    6.1589    0.0000 N   0  0
    9.3242    5.4139    0.0000 C   0  0
   10.0411    5.0000    0.0000 C   0  0
   10.7581    5.4139    0.0000 C   0  0
   11.4750    5.0000    0.0000 C   0  0
   12.1920    5.4139    0.0000 C   0  0
   11.4750    7.4006    0.0000 O   0  0
   12.9089    6.5728    0.0000 C   0  0
   13.6257    6.1589    0.0000 C   0  0
   14.3427    6.5728    0.0000 O   0  0
   10.7581    5.6294    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 14 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040016

> <Synonyms>
LMFA08040016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040016

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCO

> <MMDid>
22599

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5256    6.5969    0.0000 C   0  0
    6.3661    6.5969    0.0000 C   0  0
    5.5256    5.0000    0.0000 C   0  0
    6.3661    5.0000    0.0000 C   0  0
    5.0000    5.7982    0.0000 C   0  0
    7.0941    6.1767    0.0000 C   0  0
    7.8221    6.5969    0.0000 C   0  0
    7.0941    5.4203    0.0000 C   0  0
    7.8221    5.0000    0.0000 C   0  0
    8.6626    6.5969    0.0000 C   0  0
    8.6626    5.0000    0.0000 C   0  0
    9.3905    6.1767    0.0000 C   0  0
   10.1185    6.5969    0.0000 C   0  0
   10.8464    6.1767    0.0000 C   0  0
   11.5744    6.5969    0.0000 C   0  0
   12.3023    6.1767    0.0000 N   0  0
    9.3905    5.4203    0.0000 C   0  0
   10.1185    5.0000    0.0000 C   0  0
   10.8464    5.4203    0.0000 C   0  0
   11.5744    5.0000    0.0000 C   0  0
   12.3023    5.4203    0.0000 C   0  0
   11.5744    7.4374    0.0000 O   0  0
   13.0302    6.5969    0.0000 C   0  0
   13.7581    6.1767    0.0000 C   0  0
   14.4860    6.5969    0.0000 O   0  0
   10.5852    5.7241    0.0000 C   0  0
   11.1082    5.7232    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 24  1  0
 14 26  1  0
 14 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040017

> <Synonyms>
LMFA08040017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040017

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)NCCO

> <MMDid>
22600

> <Molecular_Formula>
C24H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.313729

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5239    6.5918    0.0000 C   0  0
    6.3618    6.5918    0.0000 C   0  0
    5.5239    5.0000    0.0000 C   0  0
    6.3618    5.0000    0.0000 C   0  0
    5.0000    5.7956    0.0000 C   0  0
    7.0873    6.1729    0.0000 C   0  0
    7.8130    6.5918    0.0000 C   0  0
    7.0873    5.4189    0.0000 C   0  0
    7.8130    5.0000    0.0000 C   0  0
    8.6508    6.5918    0.0000 C   0  0
    8.6508    5.0000    0.0000 C   0  0
    9.3764    6.1729    0.0000 C   0  0
   10.1020    6.5918    0.0000 C   0  0
   10.8276    6.1729    0.0000 C   0  0
   11.5532    6.5918    0.0000 C   0  0
   12.2788    6.1729    0.0000 N   0  0
    9.3764    5.4189    0.0000 C   0  0
   10.1020    5.0000    0.0000 C   0  0
   10.8276    5.4189    0.0000 C   0  0
   11.5532    5.0000    0.0000 C   0  0
   12.2788    5.4189    0.0000 C   0  0
   11.5532    7.4296    0.0000 O   0  0
   13.0044    6.5917    0.0000 C   0  0
   13.7299    6.1729    0.0000 C   0  0
   14.4554    6.5917    0.0000 O   0  0
    9.1104    5.8797    0.0000 C   0  0
    9.6535    5.8989    0.0000 C   0  0
   13.0044    5.0001    0.0000 C   0  0
   13.7299    5.4189    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
 17 26  1  0
 17 27  1  0
 28 21  1  0
 29 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040018

> <Synonyms>
LMFA08040018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040018

> <Canonical_Smiles>
CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22601

> <Molecular_Formula>
C26H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.345029

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5383    6.6356    0.0000 C   0  0
    6.3993    6.6356    0.0000 C   0  0
    5.5383    5.0000    0.0000 C   0  0
    6.3993    5.0000    0.0000 C   0  0
    5.0000    5.8175    0.0000 C   0  0
    7.1448    6.2052    0.0000 C   0  0
    7.8905    6.6356    0.0000 C   0  0
    7.1448    5.4305    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.7514    6.6356    0.0000 C   0  0
    8.7514    5.0000    0.0000 C   0  0
    9.4969    6.2052    0.0000 C   0  0
   10.2425    6.6356    0.0000 C   0  0
   10.9881    6.2052    0.0000 C   0  0
   11.7337    6.6356    0.0000 C   0  0
   12.4793    6.2052    0.0000 N   0  0
    9.4969    5.4305    0.0000 C   0  0
   10.2425    5.0000    0.0000 C   0  0
   10.9881    5.4305    0.0000 C   0  0
   11.7337    5.0000    0.0000 C   0  0
   12.4793    5.4305    0.0000 C   0  0
   11.7337    7.4965    0.0000 O   0  0
   13.2248    6.6356    0.0000 C   0  0
   13.9703    6.2052    0.0000 C   0  0
   14.7158    6.6356    0.0000 O   0  0
   10.9881    5.8267    0.0000 C   0  0
   10.5380    5.5669    0.0000 C   0  0
   11.4026    5.5875    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040019

> <Synonyms>
LMFA08040019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040019

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C(C)C)C(=O)NCCO

> <MMDid>
22602

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    5.5103    6.5504    0.0000 C   0  0
    6.3263    6.5504    0.0000 C   0  0
    5.5103    5.0000    0.0000 C   0  0
    6.3263    5.0000    0.0000 C   0  0
    5.0000    5.7749    0.0000 C   0  0
    7.0330    6.1424    0.0000 C   0  0
    7.7398    6.5504    0.0000 C   0  0
    7.0330    5.4080    0.0000 C   0  0
    7.7398    5.0000    0.0000 C   0  0
    8.5559    6.5504    0.0000 C   0  0
    8.5559    5.0000    0.0000 C   0  0
    9.2626    6.1424    0.0000 C   0  0
    9.9693    6.5504    0.0000 C   0  0
   10.6760    6.1424    0.0000 C   0  0
   11.3827    6.5504    0.0000 C   0  0
   12.0895    6.1424    0.0000 N   0  0
    9.2626    5.4080    0.0000 C   0  0
    9.9693    5.0000    0.0000 C   0  0
   10.6760    5.4080    0.0000 C   0  0
   11.3827    5.0000    0.0000 C   0  0
   12.0895    5.4080    0.0000 C   0  0
   11.3827    7.3664    0.0000 O   0  0
   12.7962    6.5503    0.0000 C   0  0
   13.5028    6.1424    0.0000 C   0  0
   14.2094    6.5503    0.0000 O   0  0
   12.7961    5.0001    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040020

> <Synonyms>
LMFA08040020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040020

> <Canonical_Smiles>
CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22603

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    5.5105    6.5511    0.0000 C   0  0
    6.3269    6.5511    0.0000 C   0  0
    5.5105    5.0000    0.0000 C   0  0
    6.3269    5.0000    0.0000 C   0  0
    5.0000    5.7752    0.0000 C   0  0
    7.0339    6.1429    0.0000 C   0  0
    7.7410    6.5511    0.0000 C   0  0
    7.0339    5.4082    0.0000 C   0  0
    7.7410    5.0000    0.0000 C   0  0
    8.5574    6.5511    0.0000 C   0  0
    8.5574    5.0000    0.0000 C   0  0
    9.2644    6.1429    0.0000 C   0  0
    9.9714    6.5511    0.0000 C   0  0
   10.6784    6.1429    0.0000 C   0  0
   11.3855    6.5511    0.0000 C   0  0
   12.0925    6.1429    0.0000 N   0  0
    9.2644    5.4082    0.0000 C   0  0
    9.9714    5.0000    0.0000 C   0  0
   10.6784    5.4082    0.0000 C   0  0
   11.3855    5.0000    0.0000 C   0  0
   12.0925    5.4082    0.0000 C   0  0
   11.3855    7.3674    0.0000 O   0  0
   12.7995    6.5510    0.0000 C   0  0
   13.5064    6.1429    0.0000 C   0  0
   14.2133    6.5510    0.0000 O   0  0
   12.7994    5.0001    0.0000 C   0  0
   13.5063    5.4082    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040021

> <Synonyms>
LMFA08040021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040021

> <Canonical_Smiles>
CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22604

> <Molecular_Formula>
C24H41NO2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.313729

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    6.5517    0.0000 C   0  0
    6.3274    6.5517    0.0000 C   0  0
    5.5107    5.0000    0.0000 C   0  0
    6.3274    5.0000    0.0000 C   0  0
    5.0000    5.7755    0.0000 C   0  0
    7.0347    6.1433    0.0000 C   0  0
    7.7420    6.5517    0.0000 C   0  0
    7.0347    5.4084    0.0000 C   0  0
    7.7420    5.0000    0.0000 C   0  0
    8.5588    6.5517    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2660    6.1433    0.0000 C   0  0
    9.9733    6.5517    0.0000 C   0  0
   10.6807    6.1433    0.0000 C   0  0
   11.3879    6.5517    0.0000 C   0  0
   12.0952    6.1433    0.0000 N   0  0
    9.2660    5.4084    0.0000 C   0  0
    9.9733    5.0000    0.0000 C   0  0
   10.6807    5.4084    0.0000 C   0  0
   11.3879    5.0000    0.0000 C   0  0
   12.0952    5.4084    0.0000 C   0  0
   11.3879    7.3683    0.0000 O   0  0
   12.8025    6.5516    0.0000 C   0  0
   13.5097    6.1433    0.0000 C   0  0
   14.2169    6.5516    0.0000 O   0  0
   12.8025    5.0001    0.0000 C   0  0
   13.5096    5.4084    0.0000 C   0  0
   14.2168    5.0001    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040022

> <Synonyms>
LMFA08040022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040022

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22605

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5109    6.5522    0.0000 C   0  0
    6.3279    6.5522    0.0000 C   0  0
    5.5109    5.0000    0.0000 C   0  0
    6.3279    5.0000    0.0000 C   0  0
    5.0000    5.7758    0.0000 C   0  0
    7.0354    6.1437    0.0000 C   0  0
    7.7430    6.5522    0.0000 C   0  0
    7.0354    5.4085    0.0000 C   0  0
    7.7430    5.0000    0.0000 C   0  0
    8.5601    6.5522    0.0000 C   0  0
    8.5601    5.0000    0.0000 C   0  0
    9.2676    6.1437    0.0000 C   0  0
    9.9751    6.5522    0.0000 C   0  0
   10.6827    6.1437    0.0000 C   0  0
   11.3903    6.5522    0.0000 C   0  0
   12.0978    6.1437    0.0000 N   0  0
    9.2676    5.4085    0.0000 C   0  0
    9.9751    5.0000    0.0000 C   0  0
   10.6827    5.4085    0.0000 C   0  0
   11.3903    5.0000    0.0000 C   0  0
   12.0978    5.4085    0.0000 C   0  0
   11.3903    7.3692    0.0000 O   0  0
   12.8054    6.5522    0.0000 C   0  0
   13.5128    6.1437    0.0000 C   0  0
   14.2203    6.5522    0.0000 O   0  0
   12.8053    5.0001    0.0000 C   0  0
   13.5127    5.4085    0.0000 C   0  0
   14.2202    5.0001    0.0000 C   0  0
   14.9276    5.4085    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040023

> <Synonyms>
LMFA08040023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040023

> <Canonical_Smiles>
CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22606

> <Molecular_Formula>
C26H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.345029

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    5.5109    7.2597    0.0000 C   0  0
    6.3279    7.2597    0.0000 C   0  0
    5.5109    5.7075    0.0000 C   0  0
    6.3279    5.7075    0.0000 C   0  0
    5.0000    6.4833    0.0000 C   0  0
    7.0354    6.8512    0.0000 C   0  0
    7.7430    7.2597    0.0000 C   0  0
    7.0354    6.1160    0.0000 C   0  0
    7.7430    5.7075    0.0000 C   0  0
    8.5600    7.2597    0.0000 C   0  0
    8.5600    5.7075    0.0000 C   0  0
    9.2675    6.8512    0.0000 C   0  0
    9.9751    7.2597    0.0000 C   0  0
   10.6826    6.8512    0.0000 C   0  0
   11.3902    7.2597    0.0000 C   0  0
   12.0977    6.8512    0.0000 N   0  0
    9.2675    6.1160    0.0000 C   0  0
    9.9751    5.7075    0.0000 C   0  0
   10.6826    6.1160    0.0000 C   0  0
   11.3902    5.7075    0.0000 C   0  0
   12.0977    6.1160    0.0000 C   0  0
   11.3902    8.0766    0.0000 O   0  0
   12.8052    7.2597    0.0000 C   0  0
   13.5127    6.8512    0.0000 C   0  0
   12.8052    5.7075    0.0000 C   0  0
   13.5127    6.1160    0.0000 C   0  0
   14.2202    7.2597    0.0000 O   0  0
    9.5666    5.0000    0.0000 C   0  0
   10.3836    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 25  1  0
 27 24  1  0
 18 28  1  0
 18 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040025

> <Synonyms>
LMFA08040025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040025

> <Canonical_Smiles>
CCCCCC(C)(C)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22607

> <Molecular_Formula>
C26H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.345029

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    7.2589    0.0000 C   0  0
    6.3274    7.2589    0.0000 C   0  0
    5.5107    5.7072    0.0000 C   0  0
    6.3274    5.7072    0.0000 C   0  0
    5.0000    6.4828    0.0000 C   0  0
    7.0347    6.8505    0.0000 C   0  0
    7.7420    7.2589    0.0000 C   0  0
    7.0347    6.1156    0.0000 C   0  0
    7.7420    5.7072    0.0000 C   0  0
    8.5587    7.2589    0.0000 C   0  0
    8.5587    5.7072    0.0000 C   0  0
    9.2660    6.8505    0.0000 C   0  0
    9.9733    7.2589    0.0000 C   0  0
   10.6806    6.8505    0.0000 C   0  0
   11.3879    7.2589    0.0000 C   0  0
   12.0951    6.8505    0.0000 N   0  0
    9.2660    6.1156    0.0000 C   0  0
    9.9733    5.7072    0.0000 C   0  0
   10.6806    6.1156    0.0000 C   0  0
   11.3879    5.7072    0.0000 C   0  0
   12.0951    6.1156    0.0000 C   0  0
   11.3879    8.0755    0.0000 O   0  0
   12.8024    7.2589    0.0000 C   0  0
   13.5096    6.8505    0.0000 C   0  0
   12.8024    5.7073    0.0000 C   0  0
   14.2169    7.2589    0.0000 O   0  0
    9.5650    5.0000    0.0000 C   0  0
   10.3816    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 24  1  0
 18 27  1  0
 18 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040026

> <Synonyms>
LMFA08040026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040026

> <Canonical_Smiles>
CCCCC(C)(C)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22608

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    5.5107    7.3682    0.0000 C   0  0
    6.3274    7.3682    0.0000 C   0  0
    5.5107    5.8166    0.0000 C   0  0
    6.3274    5.8166    0.0000 C   0  0
    5.0000    6.5921    0.0000 C   0  0
    7.0347    6.9599    0.0000 C   0  0
    7.7420    7.3682    0.0000 C   0  0
    7.0347    6.2250    0.0000 C   0  0
    7.7420    5.8166    0.0000 C   0  0
    8.5587    7.3682    0.0000 C   0  0
    8.5587    5.8166    0.0000 C   0  0
    9.2660    6.9599    0.0000 C   0  0
    9.9733    7.3682    0.0000 C   0  0
   10.6806    6.9599    0.0000 C   0  0
   11.3879    7.3682    0.0000 C   0  0
   12.0952    6.9599    0.0000 N   0  0
    9.2660    6.2250    0.0000 C   0  0
    9.9733    5.8166    0.0000 C   0  0
   10.6806    6.2250    0.0000 C   0  0
   11.3879    5.8166    0.0000 C   0  0
   12.0952    6.2250    0.0000 C   0  0
   11.3879    8.1849    0.0000 O   0  0
   12.8025    7.3682    0.0000 C   0  0
   13.5097    6.9599    0.0000 C   0  0
   12.8025    5.8166    0.0000 C   0  0
   14.2170    7.3682    0.0000 O   0  0
    9.9733    5.0000    0.0000 C   0  0
   13.5096    6.2249    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 25 21  1  0
 26 24  1  0
 18 27  1  0
 25 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040027

> <Synonyms>
LMFA08040027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040027

> <Canonical_Smiles>
CCCCCC(C)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22609

> <Molecular_Formula>
C25H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.329379

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5101    6.5498    0.0000 C   0  0
    6.3257    6.5498    0.0000 C   0  0
    5.5101    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0322    6.1419    0.0000 C   0  0
    7.7386    6.5498    0.0000 C   0  0
    7.0322    5.4078    0.0000 C   0  0
    7.7386    5.0000    0.0000 C   0  0
    8.5543    5.0000    0.0000 C   0  0
    9.2607    5.4078    0.0000 C   0  0
    9.9671    5.0000    0.0000 C   0  0
   10.7828    5.0000    0.0000 C   0  0
   11.4892    5.4078    0.0000 C   0  0
   12.1955    5.0000    0.0000 C   0  0
    8.4450    6.1419    0.0000 C   0  0
    9.1514    6.5498    0.0000 C   0  0
    9.8577    6.1419    0.0000 C   0  0
   10.5642    6.5498    0.0000 C   0  0
   11.2705    6.1419    0.0000 N   0  0
   10.5642    7.3653    0.0000 O   0  0
   12.9018    5.4077    0.0000 C   0  0
   11.9769    6.5498    0.0000 C   0  0
   12.6832    6.1419    0.0000 C   0  0
   13.3896    6.5498    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  9 10  2  0
 11 10  1  0
 12 11  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16  7  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 15 22  1  0
 23 20  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040028

> <Synonyms>
LMFA08040028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040028

> <Canonical_Smiles>
CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCO

> <MMDid>
22610

> <Molecular_Formula>
C22H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.282429

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   19.3962    6.0523    0.0000 C   0  0
   20.1480    5.6181    0.0000 N   0  0
   19.3962    6.7475    0.0000 O   0  0
   18.6388    5.6181    0.0000 C   0  0
   17.8811    6.0522    0.0000 C   0  0
   17.1233    5.6181    0.0000 C   0  0
   16.3656    6.0522    0.0000 C   0  0
   15.6079    5.6181    0.0000 C   0  0
   14.8502    6.0522    0.0000 C   0  0
   14.0925    5.6181    0.0000 C   0  0
   13.3348    5.6181    0.0000 C   0  0
   12.5771    6.0522    0.0000 C   0  0
   11.8194    5.6181    0.0000 C   0  0
   11.0617    5.6181    0.0000 C   0  0
   10.3040    6.0522    0.0000 C   0  0
    9.5463    5.6181    0.0000 C   0  0
    8.7885    5.6181    0.0000 C   0  0
    8.0308    6.0522    0.0000 C   0  0
    7.2731    5.6181    0.0000 C   0  0
    6.5154    6.0522    0.0000 C   0  0
    5.7577    5.6181    0.0000 C   0  0
    5.0000    6.0522    0.0000 C   0  0
   16.3656    6.6701    0.0000 O   0  0
   15.6079    5.0000    0.0000 O   0  0
   20.9895    5.9829    0.0000 C   0  0
   21.6340    5.6108    0.0000 C   0  0
   22.2785    5.9829    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
  8 24  1  0
 25  2  1  0
 26 25  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040029

> <Synonyms>
LMFA08040029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040029

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(=O)NCCO

> <MMDid>
22611

> <Molecular_Formula>
C22H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.287909

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   19.3768    6.0509    0.0000 C   0  0
   20.1276    5.6172    0.0000 N   0  0
   19.3768    6.7451    0.0000 O   0  0
   18.6204    5.6172    0.0000 C   0  0
   17.8637    6.0507    0.0000 C   0  0
   17.1070    5.6172    0.0000 C   0  0
   16.3503    6.0507    0.0000 C   0  0
   15.5937    6.0507    0.0000 C   0  0
   14.8370    5.6172    0.0000 C   0  0
   14.0803    6.0507    0.0000 C   0  0
   13.3236    5.6172    0.0000 C   0  0
   12.5669    6.0507    0.0000 C   0  0
   11.8102    5.6172    0.0000 C   0  0
   11.0535    5.6172    0.0000 C   0  0
   10.2968    6.0507    0.0000 C   0  0
    9.5401    5.6172    0.0000 C   0  0
    8.7834    5.6172    0.0000 C   0  0
    8.0268    6.0507    0.0000 C   0  0
    7.2701    5.6172    0.0000 C   0  0
    6.5134    6.0507    0.0000 C   0  0
    5.7567    5.6172    0.0000 C   0  0
    5.0000    6.0507    0.0000 C   0  0
   14.0803    6.6679    0.0000 O   0  0
   13.3236    5.0000    0.0000 O   0  0
   20.8294    6.0225    0.0000 C   0  0
   21.5312    5.6172    0.0000 C   0  0
   22.2331    6.0225    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 11 24  1  0
 25  2  1  0
 26 25  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040030

> <Synonyms>
LMFA08040030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040030

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(=O)NCCO

> <MMDid>
22612

> <Molecular_Formula>
C22H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.287909

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   19.4570    6.0567    0.0000 C   0  0
   20.2120    5.6207    0.0000 N   0  0
   19.4570    6.7549    0.0000 O   0  0
   18.6964    5.6207    0.0000 C   0  0
   17.9355    6.0566    0.0000 C   0  0
   17.1746    5.6207    0.0000 C   0  0
   16.4137    6.0566    0.0000 C   0  0
   15.6527    6.0566    0.0000 C   0  0
   14.8918    5.6207    0.0000 C   0  0
   14.1309    6.0566    0.0000 C   0  0
   13.3700    6.0566    0.0000 C   0  0
   12.6091    5.6207    0.0000 C   0  0
   11.8482    6.0566    0.0000 C   0  0
   11.0873    6.0566    0.0000 C   0  0
   10.3264    5.6207    0.0000 C   0  0
    9.5655    6.0566    0.0000 C   0  0
    8.8046    5.6207    0.0000 C   0  0
    8.0436    6.0566    0.0000 C   0  0
    7.2827    5.6207    0.0000 C   0  0
    6.5218    6.0566    0.0000 C   0  0
    5.7609    5.6207    0.0000 C   0  0
    5.0000    6.0566    0.0000 C   0  0
    9.5655    6.6772    0.0000 O   0  0
    8.8046    5.0000    0.0000 O   0  0
   20.8832    6.0082    0.0000 C   0  0
   21.5543    5.6207    0.0000 C   0  0
   22.2256    6.0082    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  0
 25  2  1  0
 26 25  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040031

> <Synonyms>
LMFA08040031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040031

> <Canonical_Smiles>
CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22613

> <Molecular_Formula>
C22H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.287909

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   19.1219    5.4259    0.0000 C   0  0
   19.8594    5.0000    0.0000 N   0  0
   19.1219    6.1079    0.0000 O   0  0
   18.3789    5.0000    0.0000 C   0  0
   17.6357    5.4258    0.0000 C   0  0
   16.8924    5.0000    0.0000 C   0  0
   16.1491    5.4258    0.0000 C   0  0
   15.4058    5.0000    0.0000 C   0  0
   14.6626    5.4258    0.0000 C   0  0
   13.9193    5.0000    0.0000 C   0  0
   13.1760    5.0000    0.0000 C   0  0
   12.4327    5.4258    0.0000 C   0  0
   11.6895    5.0000    0.0000 C   0  0
   10.9462    5.0000    0.0000 C   0  0
   10.2029    5.4258    0.0000 C   0  0
    9.4596    5.0000    0.0000 C   0  0
    8.7164    5.0000    0.0000 C   0  0
    7.9731    5.4258    0.0000 C   0  0
    7.2298    5.0000    0.0000 C   0  0
    6.4865    5.4258    0.0000 C   0  0
    5.7433    5.0000    0.0000 C   0  0
    5.0000    5.4258    0.0000 C   0  0
   15.5710    5.9288    0.0000 O   0  0
   20.5150    5.3786    0.0000 C   0  0
   21.1707    5.0000    0.0000 C   0  0
   21.8264    5.3786    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
  8 23  1  0
 24  2  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040032

> <Synonyms>
LMFA08040032

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040032

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(=O)NCCO

> <MMDid>
22614

> <Molecular_Formula>
C22H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.277344

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   19.0340    5.4304    0.0000 C   0  0
   19.7669    5.0071    0.0000 N   0  0
   19.0340    6.1081    0.0000 O   0  0
   18.2956    5.0071    0.0000 C   0  0
   17.5570    5.4303    0.0000 C   0  0
   16.8183    5.0071    0.0000 C   0  0
   16.0797    5.4303    0.0000 C   0  0
   15.3411    5.4303    0.0000 C   0  0
   14.6024    5.0071    0.0000 C   0  0
   13.8638    5.4303    0.0000 C   0  0
   13.1251    5.0071    0.0000 C   0  0
   12.3865    5.4303    0.0000 C   0  0
   11.6478    5.0071    0.0000 C   0  0
   10.9092    5.0071    0.0000 C   0  0
   10.1705    5.4303    0.0000 C   0  0
    9.4319    5.0071    0.0000 C   0  0
    8.6932    5.0071    0.0000 C   0  0
    7.9546    5.4303    0.0000 C   0  0
    7.2159    5.0071    0.0000 C   0  0
    6.4773    5.4303    0.0000 C   0  0
    5.7386    5.0071    0.0000 C   0  0
    5.0000    5.4303    0.0000 C   0  0
   13.2893    5.9301    0.0000 O   0  0
   20.6003    5.3703    0.0000 C   0  0
   21.2419    5.0000    0.0000 C   0  0
   21.8834    5.3703    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 11 23  1  0
 24  2  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040033

> <Synonyms>
LMFA08040033

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040033

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)NCCO

> <MMDid>
22615

> <Molecular_Formula>
C22H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.277344

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   18.9698    5.4214    0.0000 C   0  0
   19.6994    5.0000    0.0000 N   0  0
   18.9698    6.0960    0.0000 O   0  0
   18.2349    5.0000    0.0000 C   0  0
   17.4996    5.4212    0.0000 C   0  0
   16.7643    5.0000    0.0000 C   0  0
   16.0291    5.4212    0.0000 C   0  0
   15.2938    5.4212    0.0000 C   0  0
   14.5585    5.0000    0.0000 C   0  0
   13.8232    5.4212    0.0000 C   0  0
   13.0880    5.4212    0.0000 C   0  0
   12.3527    5.0000    0.0000 C   0  0
   11.6174    5.4212    0.0000 C   0  0
   10.8822    5.0000    0.0000 C   0  0
   10.1469    5.4212    0.0000 C   0  0
    9.4116    5.0000    0.0000 C   0  0
    8.6763    5.0000    0.0000 C   0  0
    7.9411    5.4212    0.0000 C   0  0
    7.2058    5.0000    0.0000 C   0  0
    6.4705    5.4212    0.0000 C   0  0
    5.7353    5.0000    0.0000 C   0  0
    5.0000    5.4212    0.0000 C   0  0
   11.0456    5.9188    0.0000 O   0  0
   20.4146    5.4130    0.0000 C   0  0
   21.1300    5.0000    0.0000 C   0  0
   21.8452    5.4130    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 14 23  1  0
 24  2  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040034

> <Synonyms>
LMFA08040034

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040034

> <Canonical_Smiles>
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22616

> <Molecular_Formula>
C22H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.277344

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   18.7870    5.4158    0.0000 C   0  0
   19.5070    5.0000    0.0000 N   0  0
   18.7870    6.0816    0.0000 O   0  0
   18.0616    5.0000    0.0000 C   0  0
   17.3361    5.4157    0.0000 C   0  0
   16.6103    5.0000    0.0000 C   0  0
   15.8847    5.4157    0.0000 C   0  0
   15.1590    5.4157    0.0000 C   0  0
   14.4334    5.0000    0.0000 C   0  0
   13.7078    5.4157    0.0000 C   0  0
   12.9822    5.4157    0.0000 C   0  0
   12.2564    5.0000    0.0000 C   0  0
   11.5308    5.4157    0.0000 C   0  0
   10.8051    5.4157    0.0000 C   0  0
   10.0796    5.0000    0.0000 C   0  0
    9.3539    5.4157    0.0000 C   0  0
    8.6283    5.0000    0.0000 C   0  0
    7.9026    5.4157    0.0000 C   0  0
    7.1769    5.0000    0.0000 C   0  0
    6.4513    5.4157    0.0000 C   0  0
    5.7257    5.0000    0.0000 C   0  0
    5.0000    5.4157    0.0000 C   0  0
    8.7895    5.9068    0.0000 O   0  0
   20.2940    5.4543    0.0000 C   0  0
   21.0810    5.0000    0.0000 C   0  0
   21.8679    5.4543    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040035

> <Synonyms>
LMFA08040035

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040035

> <Canonical_Smiles>
CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22617

> <Molecular_Formula>
C22H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.277344

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   19.4537    5.9923    0.0000 C   0  0
   20.2051    5.5583    0.0000 N   0  0
   19.4537    6.6871    0.0000 O   0  0
   18.6967    5.5583    0.0000 C   0  0
   17.9394    5.9921    0.0000 C   0  0
   17.1820    5.5583    0.0000 C   0  0
   16.4247    5.9921    0.0000 C   0  0
   15.6673    5.9921    0.0000 C   0  0
   14.9100    5.5583    0.0000 C   0  0
   14.1527    5.9921    0.0000 C   0  0
   13.3954    5.9921    0.0000 C   0  0
   12.6380    5.5583    0.0000 C   0  0
   11.8694    6.0516    0.0000 C   0  0
   11.1121    5.6178    0.0000 C   0  0
   10.3548    6.0516    0.0000 C   0  0
    9.5975    5.6178    0.0000 C   0  0
   11.8694    6.6693    0.0000 O   0  0
   11.1121    5.0000    0.0000 O   0  0
   20.8732    5.9440    0.0000 C   0  0
   21.5413    5.5583    0.0000 C   0  0
   22.2094    5.9440    0.0000 O   0  0
    8.7783    5.6069    0.0000 C   0  0
    8.0226    6.0432    0.0000 C   0  0
    7.2670    5.6069    0.0000 C   0  0
    6.5113    6.0432    0.0000 C   0  0
    5.7557    5.6069    0.0000 C   0  0
    5.0000    6.0432    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 14 18  1  0
 19  2  1  0
 20 19  1  0
 21 20  1  0
 13 12  1  0
 16 22  2  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040036

> <Synonyms>
LMFA08040036

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040036

> <Canonical_Smiles>
CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22618

> <Molecular_Formula>
C22H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.287909

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   19.2207    5.4289    0.0000 C   0  0
   19.9633    5.0000    0.0000 N   0  0
   19.2207    6.1156    0.0000 O   0  0
   18.4725    5.0000    0.0000 C   0  0
   17.7240    5.4288    0.0000 C   0  0
   16.9756    5.0000    0.0000 C   0  0
   16.2271    5.4288    0.0000 C   0  0
   15.4786    5.4288    0.0000 C   0  0
   14.7301    5.0000    0.0000 C   0  0
   13.9817    5.4288    0.0000 C   0  0
   13.2332    5.4288    0.0000 C   0  0
   12.4847    5.0000    0.0000 C   0  0
   11.7363    5.4288    0.0000 C   0  0
   10.9878    5.4288    0.0000 C   0  0
   10.2393    5.0000    0.0000 C   0  0
    9.4908    5.4288    0.0000 C   0  0
    8.7424    5.0000    0.0000 C   0  0
    7.9939    5.4288    0.0000 C   0  0
    7.2454    5.0000    0.0000 C   0  0
    6.4969    5.4288    0.0000 C   0  0
    5.7485    5.0000    0.0000 C   0  0
    5.0000    5.4288    0.0000 C   0  0
   20.6009    5.3681    0.0000 C   0  0
   21.2385    5.0000    0.0000 C   0  0
   21.8762    5.3681    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23  2  1  0
 24 23  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040037

> <Synonyms>
LMFA08040037

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040037

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <MMDid>
22619

> <Molecular_Formula>
C22H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.298079

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.5100    6.5497    0.0000 C   0  0
    6.3257    6.5497    0.0000 C   0  0
    5.5100    5.0000    0.0000 C   0  0
    6.3257    5.0000    0.0000 C   0  0
    5.0000    5.7746    0.0000 C   0  0
    7.0321    6.1418    0.0000 C   0  0
    7.7385    6.5497    0.0000 C   0  0
    7.0321    5.4078    0.0000 C   0  0
    7.7385    5.0000    0.0000 C   0  0
    8.5542    6.5497    0.0000 C   0  0
    8.5542    5.0000    0.0000 C   0  0
    9.2606    6.1418    0.0000 C   0  0
    9.9670    6.5497    0.0000 C   0  0
   10.6734    6.1418    0.0000 C   0  0
   11.3798    6.5497    0.0000 C   0  0
   12.0862    6.1418    0.0000 N   0  0
    9.2606    5.4078    0.0000 C   0  0
    9.9670    5.0000    0.0000 C   0  0
   10.6734    5.4078    0.0000 C   0  0
   11.3798    5.0000    0.0000 C   0  0
   12.0862    5.4078    0.0000 C   0  0
   11.3798    7.3653    0.0000 O   0  0
   12.7926    6.5496    0.0000 C   0  0
   13.4989    6.1418    0.0000 C   0  0
   14.2052    6.5496    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 15 22  2  0
 23 16  1  0
 24 23  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA08040038

> <Synonyms>
LMFA08040038

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA08040038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)NCCO

> <MMDid>
22620

> <Molecular_Formula>
C22H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.345029

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   18.3933    5.4126    0.0000 C   0  0
   17.7209    5.7769    0.0000 C   0  0
   16.9924    5.4126    0.0000 C   0  0
   16.2358    5.7769    0.0000 C   0  0
   15.5073    5.4126    0.0000 C   0  0
   14.8068    5.7769    0.0000 C   0  0
   14.0784    5.4126    0.0000 C   0  0
   13.2938    5.7769    0.0000 C   0  0
   12.6213    5.4126    0.0000 C   0  0
   11.8929    5.7769    0.0000 C   0  0
   11.0522    5.7769    0.0000 C   0  0
   10.3237    5.3566    0.0000 C   0  0
    9.5952    5.7769    0.0000 C   0  0
    8.7546    5.7769    0.0000 C   0  0
    8.0260    5.3566    0.0000 C   0  0
    7.2976    5.7769    0.0000 C   0  0
    6.4570    5.7769    0.0000 C   0  0
    5.7285    5.3566    0.0000 C   0  0
    5.0000    5.7769    0.0000 C   0  0
   19.1080    5.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  1 20  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA09000001

> <Synonyms>
LMFA09000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA09000001

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCC#N

> <MMDid>
22621

> <Molecular_Formula>
C19H31N

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.245649

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   12.2258    6.6681    0.0000 O   0  0
   11.4816    7.0977    0.0000 C   0  0
   10.7374    6.6681    0.0000 C   0  0
    9.9934    7.0977    0.0000 C   0  0
    9.2492    6.6681    0.0000 C   0  0
    8.5051    7.0977    0.0000 C   0  0
    7.7609    6.6681    0.0000 C   0  0
    7.0169    7.0977    0.0000 C   0  0
    6.2727    6.6681    0.0000 C   0  0
   11.4816    7.7437    0.0000 O   0  0
    5.5397    6.6681    0.0000 C   0  0
    5.0000    6.1284    0.0000 O   0  0
    5.6197    5.5087    0.0000 C   0  0
    6.3722    5.5087    0.0000 C   0  0
    6.8807    5.0000    0.0000 C   0  0
    7.6878    5.0000    0.0000 C   0  0
    8.4376    5.4328    0.0000 C   0  0
    9.1873    5.0000    0.0000 C   0  0
    9.9369    5.4328    0.0000 C   0  0
   10.6867    5.0000    0.0000 C   0  0
   11.4364    5.4328    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
  2 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA10000001

> <Synonyms>
LMFA10000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA10000001

> <Canonical_Smiles>
CCCCC\C=C/C=C/O\C=C\CCCCCCC(=O)O

> <MMDid>
22622

> <Molecular_Formula>
C18H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.219495

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   25.0000    5.3791    0.0000 C   0  0
   24.3435    5.0000    0.0000 C   0  0
   23.6869    5.3791    0.0000 C   0  0
   23.0304    5.0000    0.0000 C   0  0
   22.3738    5.3791    0.0000 C   0  0
   21.7172    5.0000    0.0000 C   0  0
   21.0607    5.3791    0.0000 C   0  0
   20.4041    5.0000    0.0000 C   0  0
   19.7476    5.3791    0.0000 C   0  0
   18.9895    5.3791    0.0000 C   0  0
   18.3329    5.0000    0.0000 C   0  0
   17.6764    5.3791    0.0000 C   0  0
   17.0198    5.0000    0.0000 C   0  0
   16.3632    5.3791    0.0000 C   0  0
   15.7067    5.0000    0.0000 C   0  0
   14.9499    5.0000    0.0000 C   0  0
   14.2933    5.3791    0.0000 C   0  0
   13.6368    5.0000    0.0000 C   0  0
   12.9802    5.3791    0.0000 C   0  0
   12.3237    5.0000    0.0000 C   0  0
   11.6671    5.3791    0.0000 C   0  0
   11.0105    5.0000    0.0000 C   0  0
   10.2524    5.0000    0.0000 C   0  0
    9.5959    5.3791    0.0000 C   0  0
    8.9393    5.0000    0.0000 C   0  0
    8.2828    5.3791    0.0000 C   0  0
    7.6262    5.0000    0.0000 C   0  0
    6.9697    5.3791    0.0000 C   0  0
    6.3131    5.0000    0.0000 C   0  0
    5.6565    5.3791    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA11000008

> <Synonyms>
LMFA11000008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA11000008

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCC\C=C/CCCC\C=C/CCCCCCCC

> <MMDid>
22623

> <Molecular_Formula>
C31H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.45385

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   24.2964    6.2350    0.0000 C   0  0
   23.5817    5.8223    0.0000 C   0  0
   22.8671    6.2350    0.0000 C   0  0
   22.1523    5.8223    0.0000 C   0  0
   21.4377    6.2350    0.0000 C   0  0
   20.7230    5.8223    0.0000 C   0  0
   20.0084    6.2350    0.0000 C   0  0
   19.2936    5.8223    0.0000 C   0  0
   18.5790    6.2350    0.0000 C   0  0
   17.8643    5.8223    0.0000 C   0  0
   17.1495    6.2350    0.0000 C   0  0
   16.4349    5.8223    0.0000 C   0  0
   15.7202    6.2350    0.0000 C   0  0
   15.0056    5.8223    0.0000 C   0  0
   14.2908    6.2350    0.0000 C   0  0
   13.5762    5.8223    0.0000 C   0  0
   12.8615    6.2350    0.0000 C   0  0
   12.1469    5.8223    0.0000 C   0  0
   11.4321    6.2350    0.0000 C   0  0
   10.7174    5.8223    0.0000 C   0  0
   10.0028    6.2350    0.0000 C   0  0
    9.2881    5.8223    0.0000 C   0  0
    8.5734    6.2350    0.0000 C   0  0
    7.8587    5.8223    0.0000 C   0  0
    7.1441    6.2350    0.0000 C   0  0
    6.4294    5.8223    0.0000 C   0  0
    5.7147    6.2350    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   21.4377    7.0573    0.0000 C   0  0
   15.7202    7.0573    0.0000 C   0  0
   13.5762    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  5 29  1  0
 13 30  1  0
 16 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA11000009

> <Synonyms>
LMFA11000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA11000009

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)CCC(C)CCCCCCCC(C)CCCC

> <MMDid>
22624

> <Molecular_Formula>
C31H64

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.5008

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
   23.1358    7.4119    0.0000 C   0  0
   22.4383    7.0092    0.0000 C   0  0
   21.7408    7.4119    0.0000 C   0  0
   21.0433    7.0092    0.0000 C   0  0
   20.3457    7.4119    0.0000 C   0  0
   19.6483    7.0092    0.0000 C   0  0
   18.9507    7.4119    0.0000 C   0  0
   18.2533    7.0092    0.0000 C   0  0
   17.5557    7.4119    0.0000 C   0  0
   14.7651    5.8026    0.0000 C   0  0
   14.0675    6.2054    0.0000 C   0  0
   13.3701    5.8026    0.0000 C   0  0
   12.6725    6.2054    0.0000 C   0  0
   11.9751    5.8026    0.0000 C   0  0
   11.2775    6.2054    0.0000 C   0  0
   10.5801    5.8026    0.0000 C   0  0
    9.8825    6.2054    0.0000 C   0  0
    9.1850    5.8026    0.0000 C   0  0
    8.4875    6.2054    0.0000 C   0  0
    7.7900    5.8026    0.0000 C   0  0
    7.0925    6.2054    0.0000 C   0  0
    6.3950    5.8026    0.0000 C   0  0
    5.6974    6.2054    0.0000 C   0  0
    5.0000    5.8026    0.0000 C   0  0
   16.8583    7.0092    0.0000 C   0  0
   16.8577    6.2043    0.0000 C   0  0
   16.1606    5.8009    0.0000 C   0  0
   15.4625    6.2054    0.0000 C   0  0
   15.4631    7.0103    0.0000 C   0  0
   13.3701    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 25  1  0
 28 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
 12 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA11000010

> <Synonyms>
LMFA11000010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA11000010

> <Canonical_Smiles>
CCCCCCCCCCCCC(C)CCC1CCC(CCCCCCCCC)C1

> <MMDid>
22625

> <Molecular_Formula>
C30H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.4695

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   24.3018    6.2353    0.0000 C   0  0
   23.5870    5.8227    0.0000 C   0  0
   22.1572    5.8227    0.0000 C   0  0
   21.4423    6.2353    0.0000 C   0  0
   20.7275    5.8227    0.0000 C   0  0
   19.2977    5.8227    0.0000 C   0  0
   18.5827    6.2353    0.0000 C   0  0
   17.8679    5.8227    0.0000 C   0  0
   16.4382    5.8227    0.0000 C   0  0
   15.7232    6.2353    0.0000 C   0  0
   15.0084    5.8227    0.0000 C   0  0
   13.5786    5.8227    0.0000 C   0  0
   12.8637    6.2353    0.0000 C   0  0
   11.4339    6.2353    0.0000 C   0  0
   10.7191    5.8227    0.0000 C   0  0
   10.0041    6.2353    0.0000 C   0  0
    9.2893    5.8227    0.0000 C   0  0
    8.5744    6.2353    0.0000 C   0  0
    7.8595    5.8227    0.0000 C   0  0
    7.1446    6.2353    0.0000 C   0  0
    6.4298    5.8227    0.0000 C   0  0
    5.7148    6.2353    0.0000 C   0  0
    5.0000    5.8227    0.0000 C   0  0
   22.8721    6.2353    0.0000 C   0  0
   22.8721    7.0580    0.0000 C   0  0
   17.1530    6.2353    0.0000 C   0  0
   17.1530    7.0580    0.0000 C   0  0
   20.0125    6.2353    0.0000 C   0  0
   20.0125    7.0580    0.0000 C   0  0
   12.1488    5.0000    0.0000 C   0  0
   12.1488    5.8227    0.0000 C   0  0
   14.2934    6.2353    0.0000 C   0  0
   14.2934    7.0580    0.0000 C   0  0
  1  2  1  0
  2 24  1  0
 24  3  1  0
  3  4  1  0
  4  5  1  0
  5 28  1  0
 28  6  1  0
  6  7  1  0
  7  8  1  0
  8 26  1  0
 26  9  1  0
  9 10  1  0
 10 11  1  0
 11 32  1  0
 32 12  1  0
 12 13  1  0
 13 31  1  0
 31 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA11000011

> <Synonyms>
LMFA11000011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA11000011

> <Canonical_Smiles>
CCCCCCCCCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CC

> <MMDid>
22626

> <Molecular_Formula>
C33H68

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.5321

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    5.0000    5.4410    0.0000 C   0  0
    5.7639    5.0000    0.0000 C   0  0
    6.5276    5.4410    0.0000 C   0  0
    7.2914    5.0000    0.0000 C   0  0
    8.0553    5.4410    0.0000 C   0  0
    6.5276    6.0381    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  3  6  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA12000001

> <Synonyms>
LMFA12000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA12000001

> <Canonical_Smiles>
CCC(=O)CC

> <MMDid>
22627

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
   16.9381    6.1726    0.0000 O   0  0
   16.2665    5.7829    0.0000 C   0  0
   15.5929    6.1724    0.0000 C   0  0
   14.9214    5.7828    0.0000 C   0  0
   14.2477    6.1723    0.0000 C   0  0
   13.5761    5.7828    0.0000 C   0  0
   12.9024    6.1722    0.0000 C   0  0
   12.2309    5.7826    0.0000 C   0  0
   11.5572    6.1720    0.0000 C   0  0
   10.8856    5.7825    0.0000 C   0  0
   10.2119    6.1720    0.0000 C   0  0
    9.5404    5.7824    0.0000 C   0  0
    8.8667    6.1719    0.0000 C   0  0
    8.1952    5.7822    0.0000 C   0  0
    7.5216    6.1717    0.0000 C   0  0
   16.2674    5.0000    0.0000 O   0  0
   17.6714    9.0177    0.0000 O   0  0
   18.3018    8.0814    0.0000 C   0  0  1  0  0  0
   15.5017    8.8637    0.0000 C   0  0  1  0  0  0
   16.6066    8.6285    0.0000 C   0  0
   14.8633    8.4168    0.0000 O   0  0
   15.3616    8.0448    0.0000 O   0  0
   17.4525    7.5786    0.0000 O   0  0
   15.9311    9.0167    0.0000 C   0  0
   17.1984    8.3141    0.0000 C   0  0  1  0  0  0
   16.1294    7.9274    0.0000 C   0  0
   15.8761    9.7928    0.0000 O   0  0
   18.2941    6.8598    0.0000 O   0  0
   17.6294    7.2436    0.0000 C   0  0
   16.9646    6.8598    0.0000 C   0  0
   16.2999    7.2436    0.0000 C   0  0
   15.6353    6.8598    0.0000 C   0  0
   14.9705    7.2436    0.0000 C   0  0
   14.3058    6.8598    0.0000 C   0  0
   13.6411    7.2436    0.0000 C   0  0
   12.9764    6.8598    0.0000 C   0  0
   12.3117    7.2436    0.0000 C   0  0
   11.6470    6.8598    0.0000 C   0  0
   10.9823    7.2436    0.0000 C   0  0
   10.3176    6.8598    0.0000 C   0  0
    9.6529    7.2436    0.0000 C   0  0
    8.9882    6.8598    0.0000 C   0  0
    8.3235    7.2436    0.0000 C   0  0
    7.6588    6.8598    0.0000 C   0  0
    6.9941    7.2436    0.0000 C   0  0
    6.3293    6.8598    0.0000 C   0  0
    5.6647    7.2436    0.0000 C   0  0
    5.0000    6.8598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  2  0
 17 18  1  0
 18 25  1  1
 19 26  1  1
 19 20  1  0
 17 20  1  0
 19 21  1  0
 22 26  1  0
 18 28  1  0
 23 25  1  0
 20 24  1  0
 25 26  1  1
 24 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010003

> <Synonyms>
LMFA13010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(CO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC

> <MMDid>
22628

> <Molecular_Formula>
C40H78O8

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.56967

$$$$

  SciTegic01210910592D

 50 50  0  0  0  0            999 V2000
   16.9494    6.1737    0.0000 O   0  0
   16.2772    5.7836    0.0000 C   0  0
   15.6029    6.1735    0.0000 C   0  0
   14.9307    5.7835    0.0000 C   0  0
   14.2565    6.1734    0.0000 C   0  0
   13.5842    5.7835    0.0000 C   0  0
   12.9099    6.1733    0.0000 C   0  0
   12.2377    5.7833    0.0000 C   0  0
   11.5634    6.1731    0.0000 C   0  0
   10.8911    5.7832    0.0000 C   0  0
   10.2169    6.1731    0.0000 C   0  0
    9.5447    5.7831    0.0000 C   0  0
    8.8704    6.1730    0.0000 C   0  0
    8.1982    5.7829    0.0000 C   0  0
    7.5239    6.1728    0.0000 C   0  0
   16.2781    5.0000    0.0000 O   0  0
   17.6833    9.0215    0.0000 O   0  0
   18.3144    8.0844    0.0000 C   0  0  1  0  0  0
   15.5116    8.8674    0.0000 C   0  0  1  0  0  0
   16.6175    8.6319    0.0000 C   0  0
   14.8727    8.4201    0.0000 O   0  0
   15.3714    8.0477    0.0000 O   0  0
   17.4643    7.5811    0.0000 O   0  0
   15.9415    9.0205    0.0000 C   0  0
   17.2100    8.3173    0.0000 C   0  0  1  0  0  0
   16.1399    7.9302    0.0000 C   0  0
   15.8863    9.7973    0.0000 O   0  0
   18.3066    6.8616    0.0000 O   0  0
   17.6413    7.2457    0.0000 C   0  0
   16.9759    6.8616    0.0000 C   0  0
   16.3106    7.2457    0.0000 C   0  0
   15.6453    6.8616    0.0000 C   0  0
   14.9799    7.2457    0.0000 C   0  0
   14.3146    6.8616    0.0000 C   0  0
   13.6493    7.2457    0.0000 C   0  0
   12.9839    6.8616    0.0000 C   0  0
   12.3186    7.2457    0.0000 C   0  0
   11.6533    6.8616    0.0000 C   0  0
   10.9879    7.2457    0.0000 C   0  0
   10.3226    6.8616    0.0000 C   0  0
    9.6573    7.2457    0.0000 C   0  0
    8.9920    6.8616    0.0000 C   0  0
    8.3266    7.2457    0.0000 C   0  0
    7.6613    6.8616    0.0000 C   0  0
    6.9960    7.2457    0.0000 C   0  0
    6.3306    6.8616    0.0000 C   0  0
    5.6653    7.2457    0.0000 C   0  0
    5.0000    6.8616    0.0000 C   0  0
    6.8257    5.7697    0.0000 C   0  0
    6.1274    6.1728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  2  0
 17 18  1  0
 18 25  1  1
 19 26  1  1
 19 20  1  0
 17 20  1  0
 19 21  1  0
 22 26  1  0
 18 28  1  0
 23 25  1  0
 20 24  1  0
 25 26  1  1
 24 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 30  1  0
 15 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010004

> <Synonyms>
LMFA13010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(CO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22629

> <Molecular_Formula>
C42H82O8

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.60097

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
   16.6347    5.0000    0.0000 O   0  0
   17.3493    7.7728    0.0000 O   0  0
   17.9637    6.8603    0.0000 C   0  0  1  0  0  0
   15.2348    7.6227    0.0000 C   0  0  1  0  0  0
   16.3116    7.3935    0.0000 C   0  0
   14.6126    7.1872    0.0000 O   0  0
   15.0983    6.8248    0.0000 O   0  0
   17.1360    6.3704    0.0000 O   0  0
   15.6533    7.7718    0.0000 C   0  0
   16.8884    7.0871    0.0000 C   0  0  1  0  0  0
   15.8465    6.7102    0.0000 C   0  0
   15.5996    8.5282    0.0000 O   0  0
   17.9561    5.6697    0.0000 O   0  0
   17.3084    6.0438    0.0000 C   0  0
   16.6605    5.6697    0.0000 C   0  0
   16.0127    6.0438    0.0000 C   0  0
   15.3649    5.6697    0.0000 C   0  0
   14.7171    6.0438    0.0000 C   0  0
   14.0693    5.6697    0.0000 C   0  0
   13.4215    6.0438    0.0000 C   0  0
   12.7736    5.6697    0.0000 C   0  0
   12.1259    6.0438    0.0000 C   0  0
   11.4781    5.6697    0.0000 C   0  0
   10.8302    6.0438    0.0000 C   0  0
   10.1824    5.6697    0.0000 C   0  0
    9.5346    6.0438    0.0000 C   0  0
    8.8869    5.6697    0.0000 C   0  0
    8.2390    6.0438    0.0000 C   0  0
    7.5912    5.6697    0.0000 C   0  0
    6.9434    6.0438    0.0000 C   0  0
    6.2956    5.6697    0.0000 C   0  0
    5.6478    6.0438    0.0000 C   0  0
    5.0000    5.6697    0.0000 C   0  0
  2  3  1  0
  3 10  1  1
  4 11  1  1
  4  5  1  0
  2  5  1  0
  4  6  1  0
  7 11  1  0
  3 13  1  0
  8 10  1  0
  5  9  1  0
 10 11  1  1
  9 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010005

> <Synonyms>
LMFA13010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(O)CO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22630

> <Molecular_Formula>
C26H52O7

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.371305

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
   15.9550    5.0000    0.0000 O   0  0
   16.6674    7.7647    0.0000 O   0  0
   17.2801    6.8549    0.0000 C   0  0  1  0  0  0
   14.5591    7.6151    0.0000 C   0  0  1  0  0  0
   15.6327    7.3865    0.0000 C   0  0
   13.9388    7.1808    0.0000 O   0  0
   14.4230    6.8194    0.0000 O   0  0
   16.4549    6.3663    0.0000 O   0  0
   14.9764    7.7638    0.0000 C   0  0
   16.2079    7.0810    0.0000 C   0  0  1  0  0  0
   15.1690    6.7052    0.0000 C   0  0
   14.9228    8.5179    0.0000 O   0  0
   17.2725    5.6678    0.0000 O   0  0
   16.6266    6.0407    0.0000 C   0  0
   15.9807    5.6678    0.0000 C   0  0
   15.3347    6.0407    0.0000 C   0  0
   14.6888    5.6678    0.0000 C   0  0
   14.0430    6.0407    0.0000 C   0  0
   13.3970    5.6678    0.0000 C   0  0
   12.7511    6.0407    0.0000 C   0  0
   12.1052    5.6678    0.0000 C   0  0
   11.4592    6.0407    0.0000 C   0  0
   10.8133    5.6678    0.0000 C   0  0
   10.1674    6.0407    0.0000 C   0  0
    9.5214    5.6678    0.0000 C   0  0
    8.8755    6.0407    0.0000 C   0  0
    8.2296    5.6678    0.0000 C   0  0
    7.5838    6.0407    0.0000 C   0  0
    6.9378    5.6678    0.0000 C   0  0
    6.2919    6.0407    0.0000 C   0  0
    5.6460    5.6678    0.0000 C   0  0
    5.0000    6.0407    0.0000 C   0  0
  2  3  1  0
  3 10  1  1
  4 11  1  1
  4  5  1  0
  2  5  1  0
  4  6  1  0
  7 11  1  0
  3 13  1  0
  8 10  1  0
  5  9  1  0
 10 11  1  1
  9 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010006

> <Synonyms>
LMFA13010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)CO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22631

> <Molecular_Formula>
C25H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.355655

$$$$

  SciTegic01210910592D

 67 67  0  0  0  0            999 V2000
   17.2519    6.2034    0.0000 O   0  0
   16.5627    5.8035    0.0000 C   0  0
   15.8714    6.2032    0.0000 C   0  0
   15.1822    5.8034    0.0000 C   0  0
   14.4908    6.2032    0.0000 C   0  0
   13.8015    5.8033    0.0000 C   0  0
   13.1102    6.2031    0.0000 C   0  0
   12.4210    5.8031    0.0000 C   0  0
   11.7296    6.2029    0.0000 C   0  0
   11.0403    5.8031    0.0000 C   0  0
   10.3490    6.2028    0.0000 C   0  0
    9.6597    5.8031    0.0000 C   0  0
    8.9684    6.2027    0.0000 C   0  0
    8.2792    5.8029    0.0000 C   0  0
    7.5878    6.2026    0.0000 C   0  0
   16.5636    5.0000    0.0000 O   0  0
   18.0045    9.1233    0.0000 O   0  0
   18.6515    8.1625    0.0000 C   0  0  1  0  0  0
   15.7778    8.9654    0.0000 C   0  0  1  0  0  0
   16.9117    8.7239    0.0000 C   0  0
   15.1226    8.5067    0.0000 O   0  0
   15.6340    8.1250    0.0000 O   0  0
   17.7799    7.6465    0.0000 O   0  0
   16.2185    9.1223    0.0000 C   0  0
   17.5191    8.4014    0.0000 C   0  0  1  0  0  0
   16.4220    8.0044    0.0000 C   0  0
   16.2073    9.7378    0.0000 O   0  0
   18.6435    6.9088    0.0000 O   0  0
   17.9614    7.3026    0.0000 C   0  0
   17.2791    6.9088    0.0000 C   0  0
   16.5970    7.3026    0.0000 C   0  0
   15.9149    6.9088    0.0000 C   0  0
   15.2326    7.3026    0.0000 C   0  0
   14.5505    6.9088    0.0000 C   0  0
   13.8683    7.3026    0.0000 C   0  0
   13.1861    6.9088    0.0000 C   0  0
   12.5039    7.3026    0.0000 C   0  0
   11.8218    6.9088    0.0000 C   0  0
   11.1395    7.3026    0.0000 C   0  0
   10.4574    6.9088    0.0000 C   0  0
    9.7752    7.3026    0.0000 C   0  0
    9.0931    6.9088    0.0000 C   0  0
    8.4108    7.3026    0.0000 C   0  0
    7.7287    6.9088    0.0000 C   0  0
    7.0465    7.3026    0.0000 C   0  0
    6.3643    6.9088    0.0000 C   0  0
    5.6821    7.3026    0.0000 C   0  0
    5.0000    6.9088    0.0000 C   0  0
    6.8991    5.8050    0.0000 C   0  0
    6.2105    6.2026    0.0000 C   0  0
   15.5305   10.1285    0.0000 C   0  0
   14.8537    9.7378    0.0000 C   0  0
   14.1770   10.1285    0.0000 C   0  0
   13.5003    9.7378    0.0000 C   0  0
   12.8236   10.1285    0.0000 C   0  0
   12.1467    9.7378    0.0000 C   0  0
   11.4700   10.1285    0.0000 C   0  0
   10.7933    9.7378    0.0000 C   0  0
   10.1165   10.1285    0.0000 C   0  0
    9.4398    9.7378    0.0000 C   0  0
    8.7631   10.1285    0.0000 C   0  0
    8.0863    9.7378    0.0000 C   0  0
    7.4095   10.1285    0.0000 C   0  0
    6.7328    9.7378    0.0000 C   0  0
    6.0561   10.1285    0.0000 C   0  0
    5.3794    9.7378    0.0000 C   0  0
   15.5305   10.8529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  2  0
 17 18  1  0
 18 25  1  1
 19 26  1  1
 19 20  1  0
 17 20  1  0
 19 21  1  0
 22 26  1  0
 18 28  1  0
 23 25  1  0
 20 24  1  0
 25 26  1  1
 24 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 30  1  0
 15 49  1  0
 49 50  1  0
 27 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 51 67  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010007

> <Synonyms>
LMFA13010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(CO[C@H]1OC(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C(O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22632

> <Molecular_Formula>
C58H112O9

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.830635

$$$$

  SciTegic01210910592D

 63 63  0  0  0  0            999 V2000
   17.2175    6.2000    0.0000 O   0  0
   16.5302    5.8013    0.0000 C   0  0
   15.8408    6.1998    0.0000 C   0  0
   15.1535    5.8012    0.0000 C   0  0
   14.4641    6.1998    0.0000 C   0  0
   13.7767    5.8011    0.0000 C   0  0
   13.0873    6.1997    0.0000 C   0  0
   12.4001    5.8009    0.0000 C   0  0
   11.7107    6.1995    0.0000 C   0  0
   11.0233    5.8009    0.0000 C   0  0
   10.3339    6.1994    0.0000 C   0  0
    9.6466    5.8008    0.0000 C   0  0
    8.9572    6.1994    0.0000 C   0  0
    8.2700    5.8006    0.0000 C   0  0
    7.5806    6.1993    0.0000 C   0  0
   16.5311    5.0000    0.0000 O   0  0
   17.9679    9.1117    0.0000 O   0  0
   18.6131    8.1536    0.0000 C   0  0  1  0  0  0
   15.7474    8.9542    0.0000 C   0  0  1  0  0  0
   16.8782    8.7134    0.0000 C   0  0
   15.0942    8.4968    0.0000 O   0  0
   15.6041    8.1162    0.0000 O   0  0
   17.7439    7.6391    0.0000 O   0  0
   16.1869    9.1107    0.0000 C   0  0
   17.4839    8.3918    0.0000 C   0  0  1  0  0  0
   16.3898    7.9959    0.0000 C   0  0
   16.1757    9.7244    0.0000 O   0  0
   18.6051    6.9034    0.0000 O   0  0
   17.9249    7.2961    0.0000 C   0  0
   17.2446    6.9034    0.0000 C   0  0
   16.5644    7.2961    0.0000 C   0  0
   15.8841    6.9034    0.0000 C   0  0
   15.2038    7.2961    0.0000 C   0  0
   14.5236    6.9034    0.0000 C   0  0
   13.8434    7.2961    0.0000 C   0  0
   13.1630    6.9034    0.0000 C   0  0
   12.4828    7.2961    0.0000 C   0  0
   11.8026    6.9034    0.0000 C   0  0
   11.1222    7.2961    0.0000 C   0  0
   10.4420    6.9034    0.0000 C   0  0
    9.7618    7.2961    0.0000 C   0  0
    9.0816    6.9034    0.0000 C   0  0
    8.4012    7.2961    0.0000 C   0  0
    7.7210    6.9034    0.0000 C   0  0
    7.0408    7.2961    0.0000 C   0  0
    6.3605    6.9034    0.0000 C   0  0
    5.6802    7.2961    0.0000 C   0  0
    5.0000    6.9034    0.0000 C   0  0
   15.5008   10.1140    0.0000 C   0  0
   14.8260    9.7244    0.0000 C   0  0
   14.1512   10.1140    0.0000 C   0  0
   13.4764    9.7244    0.0000 C   0  0
   12.8015   10.1140    0.0000 C   0  0
   12.1266    9.7244    0.0000 C   0  0
   11.4518   10.1140    0.0000 C   0  0
   10.7770    9.7244    0.0000 C   0  0
   10.1021   10.1140    0.0000 C   0  0
    9.4273    9.7244    0.0000 C   0  0
    8.7525   10.1140    0.0000 C   0  0
    8.0776    9.7244    0.0000 C   0  0
    7.4028   10.1140    0.0000 C   0  0
    6.7279    9.7244    0.0000 C   0  0
   15.5008   10.8364    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  2  0
 17 18  1  0
 18 25  1  1
 19 26  1  1
 19 20  1  0
 17 20  1  0
 19 21  1  0
 22 26  1  0
 18 28  1  0
 23 25  1  0
 20 24  1  0
 25 26  1  1
 24 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 30  1  0
 27 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 49 63  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010008

> <Synonyms>
LMFA13010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(CO[C@H]1OC(COC(=O)CCCCCCCCCCCCC)[C@@H](O)C(O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC

> <MMDid>
22633

> <Molecular_Formula>
C54H104O9

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.768035

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
   22.5169    8.1881    0.0000 O   0  0
   23.0547    7.2530    0.0000 C   0  0  1  0  0  0
   20.4381    8.1881    0.0000 C   0  0  1  0  0  0
   21.4755    7.8892    0.0000 C   0  0
   19.7993    7.8052    0.0000 O   0  0
   20.2492    7.4170    0.0000 O   0  0
   22.2110    6.8311    0.0000 O   0  0
   20.8578    8.3049    0.0000 C   0  0
   22.0185    7.5495    0.0000 C   0  0  1  0  0  0
   20.9732    7.2530    0.0000 C   0  0
   21.4614    8.6534    0.0000 O   0  0
   23.0336    5.0673    0.0000 O   0  0
   22.3881    5.4368    0.0000 C   0  0
   21.7455    5.0625    0.0000 C   0  0
   21.1000    5.4320    0.0000 C   0  0  1  0  0  0
   20.4574    5.0577    0.0000 C   0  0
   21.0972    6.1744    0.0000 O   0  0
   19.8120    5.4271    0.0000 C   0  0
   19.1692    5.0529    0.0000 C   0  0
   18.5238    5.4223    0.0000 C   0  0
   17.8811    5.0480    0.0000 C   0  0
   17.2357    5.4176    0.0000 C   0  0
   16.5930    5.0433    0.0000 C   0  0
   15.9476    5.4127    0.0000 C   0  0
   15.3049    5.0385    0.0000 C   0  0
   14.6594    5.4079    0.0000 C   0  0
   14.0168    5.0336    0.0000 C   0  0
   13.3713    5.4031    0.0000 C   0  0
   12.7287    5.0288    0.0000 C   0  0
   12.0833    5.3983    0.0000 C   0  0
   11.4405    5.0241    0.0000 C   0  0
   10.7951    5.3935    0.0000 C   0  0
   10.1524    5.0192    0.0000 C   0  0
    9.5070    5.3887    0.0000 C   0  0
    8.8643    5.0144    0.0000 C   0  0
    8.2189    5.3838    0.0000 C   0  0
    7.5762    5.0096    0.0000 C   0  0
    6.9307    5.3791    0.0000 C   0  0
    6.2881    5.0048    0.0000 C   0  0
    5.6426    5.3743    0.0000 C   0  0  2  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6399    6.1167    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010009

> <Synonyms>
LMFA13010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010009

> <Canonical_Smiles>
C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22634

> <Molecular_Formula>
C34H68O8

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.49142

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
   21.1766    8.1731    0.0000 O   0  0
   21.7127    7.2409    0.0000 C   0  0  1  0  0  0
   19.1045    8.1731    0.0000 C   0  0  1  0  0  0
   20.1385    7.8750    0.0000 C   0  0
   18.4678    7.7913    0.0000 O   0  0
   18.9161    7.4043    0.0000 O   0  0
   20.8717    6.8204    0.0000 O   0  0
   19.5228    8.2895    0.0000 C   0  0
   20.6799    7.5364    0.0000 C   0  0  1  0  0  0
   19.6378    7.2409    0.0000 C   0  0
   20.1245    8.6368    0.0000 O   0  0
   21.6917    5.0623    0.0000 O   0  0
   21.0483    5.4305    0.0000 C   0  0
   20.4076    5.0575    0.0000 C   0  0
   19.7643    5.4257    0.0000 C   0  0  1  0  0  0
   19.1237    5.0527    0.0000 C   0  0
   19.7616    6.1658    0.0000 O   0  0
   18.4803    5.4210    0.0000 C   0  0
   17.8398    5.0479    0.0000 C   0  0
   17.1964    5.4161    0.0000 C   0  0
   16.5557    5.0431    0.0000 C   0  0
   15.9124    5.4114    0.0000 C   0  0
   15.2718    5.0383    0.0000 C   0  0
   14.6284    5.4066    0.0000 C   0  0
   13.9878    5.0335    0.0000 C   0  0
   13.3445    5.4017    0.0000 C   0  0
   12.7038    5.0288    0.0000 C   0  0
   12.0605    5.3970    0.0000 C   0  0
   11.4199    5.0239    0.0000 C   0  0
   10.7765    5.3922    0.0000 C   0  0
   10.1359    5.0191    0.0000 C   0  0
    9.4926    5.3874    0.0000 C   0  0
    8.8519    5.0144    0.0000 C   0  0
    8.2085    5.3826    0.0000 C   0  0
    7.5680    5.0095    0.0000 C   0  0
    6.9246    5.3778    0.0000 C   0  0
    6.2840    5.0048    0.0000 C   0  0
    5.6407    5.3730    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6407    6.0568    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 38 40  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010010

> <Synonyms>
LMFA13010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010010

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22635

> <Molecular_Formula>
C32H64O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.46012

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
   22.5750    8.1986    0.0000 O   0  0
   23.1145    7.2605    0.0000 C   0  0  1  0  0  0
   20.4893    8.1986    0.0000 C   0  0  2  0  0  0
   21.5301    7.8986    0.0000 C   0  0
   20.4893    8.8905    0.0000 O   0  0
   20.2997    7.4250    0.0000 O   0  0
   22.2680    6.8371    0.0000 O   0  0
   20.9104    8.3159    0.0000 C   0  0
   22.0749    7.5578    0.0000 C   0  0  1  0  0  0
   21.0261    7.2605    0.0000 C   0  0
   21.4645    8.6358    0.0000 O   0  0
   23.0933    5.0676    0.0000 O   0  0
   22.4457    5.4382    0.0000 C   0  0
   21.8010    5.0627    0.0000 C   0  0
   21.1534    5.4334    0.0000 C   0  0  1  0  0  0
   20.5086    5.0579    0.0000 C   0  0
   21.1506    6.1782    0.0000 O   0  0
   19.8610    5.4285    0.0000 C   0  0
   19.2162    5.0531    0.0000 C   0  0
   18.5686    5.4237    0.0000 C   0  0
   17.9238    5.0482    0.0000 C   0  0
   17.2762    5.4188    0.0000 C   0  0
   16.6315    5.0434    0.0000 C   0  0
   15.9839    5.4141    0.0000 C   0  0
   15.3390    5.0385    0.0000 C   0  0
   14.6914    5.4093    0.0000 C   0  0
   14.0467    5.0337    0.0000 C   0  0
   13.3991    5.4044    0.0000 C   0  0
   12.7543    5.0289    0.0000 C   0  0
   12.1067    5.3996    0.0000 C   0  0
   11.4619    5.0241    0.0000 C   0  0
   10.8143    5.3948    0.0000 C   0  0
   10.1695    5.0193    0.0000 C   0  0
    9.5219    5.3899    0.0000 C   0  0
    8.8772    5.0145    0.0000 C   0  0
    8.2296    5.3851    0.0000 C   0  0
    7.5847    5.0096    0.0000 C   0  0
    6.9371    5.3803    0.0000 C   0  0
    6.2924    5.0048    0.0000 C   0  0
    5.6448    5.3754    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6420    6.1203    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010011

> <Synonyms>
LMFA13010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010011

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O

> <MMDid>
22636

> <Molecular_Formula>
C34H68O8

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.49142

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
   21.3543    6.3573    0.0000 O   0  0
   21.8921    5.4220    0.0000 C   0  0  2  0  0  0
   19.2749    6.3573    0.0000 C   0  0  1  0  0  0
   20.3125    6.0583    0.0000 C   0  0
   18.6360    5.9743    0.0000 O   0  0
   19.0860    5.5860    0.0000 O   0  0
   21.0482    5.0000    0.0000 O   0  0
   19.6947    6.4741    0.0000 C   0  0
   20.8557    5.7185    0.0000 C   0  0  1  0  0  0
   19.8101    5.4220    0.0000 C   0  0
   20.2984    6.8227    0.0000 O   0  0
   23.0378    7.2747    0.0000 O   0  0
   22.3922    7.6442    0.0000 C   0  0
   21.7494    7.2698    0.0000 C   0  0
   21.1038    7.6393    0.0000 C   0  0  1  0  0  0
   20.4610    7.2651    0.0000 C   0  0
   21.1010    8.3820    0.0000 O   0  0
   19.8154    7.6346    0.0000 C   0  0
   19.1725    7.2602    0.0000 C   0  0
   18.5269    7.6298    0.0000 C   0  0
   17.8841    7.2554    0.0000 C   0  0
   17.2385    7.6249    0.0000 C   0  0
   16.5957    7.2506    0.0000 C   0  0
   15.9502    7.6201    0.0000 C   0  0
   15.3073    7.2458    0.0000 C   0  0
   14.6617    7.6154    0.0000 C   0  0
   14.0189    7.2410    0.0000 C   0  0
   13.3733    7.6105    0.0000 C   0  0
   12.7305    7.2362    0.0000 C   0  0
   12.0849    7.6057    0.0000 C   0  0
   11.4420    7.2313    0.0000 C   0  0
   10.7964    7.6009    0.0000 C   0  0
   10.1536    7.2266    0.0000 C   0  0
    9.5080    7.5961    0.0000 C   0  0
    8.8652    7.2218    0.0000 C   0  0
    8.2197    7.5913    0.0000 C   0  0
    7.5768    7.2169    0.0000 C   0  0
    6.9312    7.5865    0.0000 C   0  0
    6.2884    7.2121    0.0000 C   0  0
    5.6428    7.5816    0.0000 C   0  0  1  0  0  0
    5.0000    7.2074    0.0000 C   0  0
    5.6400    8.3243    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010012

> <Synonyms>
LMFA13010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010012

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22637

> <Molecular_Formula>
C34H68O8

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.49142

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
   23.9343    8.0189    0.0000 O   0  0
   24.4764    7.0763    0.0000 C   0  0  1  0  0  0
   21.8388    8.0189    0.0000 C   0  0  1  0  0  0
   22.8845    7.7175    0.0000 C   0  0
   21.1950    7.6329    0.0000 O   0  0
   21.6484    7.2415    0.0000 O   0  0
   23.6259    6.6510    0.0000 O   0  0
   22.2619    8.1367    0.0000 C   0  0
   23.4319    7.3751    0.0000 C   0  0  1  0  0  0
   22.3782    7.0763    0.0000 C   0  0
   22.9369    8.5264    0.0000 O   0  0
   24.4764    5.0000    0.0000 O   0  0
   23.8291    5.3783    0.0000 C   0  0
   23.1780    5.0068    0.0000 C   0  0
   22.5307    5.3850    0.0000 C   0  0  1  0  0  0
   21.8795    5.0135    0.0000 C   0  0
   22.5346    6.1334    0.0000 O   0  0
   21.2323    5.3917    0.0000 C   0  0
   20.5811    5.0204    0.0000 C   0  0
   19.9338    5.3985    0.0000 C   0  0
   19.2826    5.0271    0.0000 C   0  0
   18.6354    5.4053    0.0000 C   0  0
   17.9842    5.0339    0.0000 C   0  0
   17.3370    5.4121    0.0000 C   0  0
   16.6858    5.0406    0.0000 C   0  0
   16.0386    5.4188    0.0000 C   0  0
   15.3874    5.0474    0.0000 C   0  0
   14.7402    5.4256    0.0000 C   0  0
   14.0889    5.0542    0.0000 C   0  0
   13.4417    5.4323    0.0000 C   0  0
   12.7905    5.0610    0.0000 C   0  0
   12.1433    5.4392    0.0000 C   0  0
   11.4921    5.0677    0.0000 C   0  0
   10.8449    5.4459    0.0000 C   0  0
   10.1937    5.0745    0.0000 C   0  0
    9.5465    5.4527    0.0000 C   0  0
    8.8952    5.0812    0.0000 C   0  0
    8.2480    5.4594    0.0000 C   0  0
    7.5968    5.0881    0.0000 C   0  0
    6.9496    5.4662    0.0000 C   0  0  1  0  0  0
    6.2984    5.0948    0.0000 C   0  0
    6.9535    6.2146    0.0000 O   0  0
    5.0000    5.1016    0.0000 C   0  0
    5.6512    5.4730    0.0000 C   0  0  1  0  0  0
    5.6551    6.2214    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 44 41  1  0
 43 44  1  0
 44 45  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010013

> <Synonyms>
LMFA13010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010013

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22638

> <Molecular_Formula>
C36H72O9

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.517635

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   22.5481    8.0039    0.0000 O   0  0
   23.0876    7.0660    0.0000 C   0  0  1  0  0  0
   20.4631    8.0039    0.0000 C   0  0  1  0  0  0
   21.5036    7.7040    0.0000 C   0  0
   19.8224    7.6198    0.0000 O   0  0
   20.2736    7.2304    0.0000 O   0  0
   22.2414    6.6428    0.0000 O   0  0
   20.8841    8.1210    0.0000 C   0  0
   22.0483    7.3633    0.0000 C   0  0  1  0  0  0
   20.9998    7.0660    0.0000 C   0  0
   21.5557    8.5088    0.0000 O   0  0
   23.0876    5.0000    0.0000 O   0  0
   22.4434    5.3764    0.0000 C   0  0
   21.7955    5.0068    0.0000 C   0  0
   21.1515    5.3831    0.0000 C   0  0  1  0  0  0
   20.5036    5.0135    0.0000 C   0  0
   21.1554    6.1277    0.0000 O   0  0
   19.8596    5.3898    0.0000 C   0  0
   19.2116    5.0203    0.0000 C   0  0
   18.5676    5.3966    0.0000 C   0  0
   17.9197    5.0269    0.0000 C   0  0
   17.2757    5.4033    0.0000 C   0  0
   16.6277    5.0337    0.0000 C   0  0
   15.9836    5.4100    0.0000 C   0  0
   15.3357    5.0404    0.0000 C   0  0
   14.6917    5.4167    0.0000 C   0  0
   14.0438    5.0472    0.0000 C   0  0
   13.3998    5.4235    0.0000 C   0  0
   12.7518    5.0539    0.0000 C   0  0
   12.1078    5.4302    0.0000 C   0  0
   11.4599    5.0607    0.0000 C   0  0
   10.8158    5.4370    0.0000 C   0  0
   10.1679    5.0674    0.0000 C   0  0
    9.5238    5.4437    0.0000 C   0  0
    8.8759    5.0741    0.0000 C   0  0
    8.2319    5.4504    0.0000 C   0  0
    7.5840    5.0808    0.0000 C   0  0
    6.9399    5.4571    0.0000 C   0  0  1  0  0  0
    6.2920    5.0876    0.0000 C   0  0
    5.6480    5.4639    0.0000 C   0  0  1  0  0  0
    5.0000    5.0943    0.0000 C   0  0
    5.6518    6.2086    0.0000 O   0  0
    6.9399    6.2281    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 38 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010014

> <Synonyms>
LMFA13010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010014

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22639

> <Molecular_Formula>
C34H68O9

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.486335

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
   23.9053    8.0142    0.0000 O   0  0
   24.4465    7.0731    0.0000 C   0  0  1  0  0  0
   21.8131    8.0142    0.0000 C   0  0  2  0  0  0
   22.8572    7.7133    0.0000 C   0  0
   21.8131    8.8208    0.0000 O   0  0
   21.6229    7.2381    0.0000 O   0  0
   23.5974    6.6484    0.0000 O   0  0
   22.2355    8.1318    0.0000 C   0  0
   23.4037    7.3715    0.0000 C   0  0  1  0  0  0
   22.3516    7.0731    0.0000 C   0  0
   22.9094    8.5209    0.0000 O   0  0
   24.4465    5.0000    0.0000 O   0  0
   23.8003    5.3776    0.0000 C   0  0
   23.1501    5.0067    0.0000 C   0  0
   22.5039    5.3843    0.0000 C   0  0  1  0  0  0
   21.8537    5.0135    0.0000 C   0  0
   22.5078    6.1316    0.0000 O   0  0
   21.2074    5.3911    0.0000 C   0  0
   20.5573    5.0202    0.0000 C   0  0
   19.9109    5.3978    0.0000 C   0  0
   19.2608    5.0270    0.0000 C   0  0
   18.6145    5.4046    0.0000 C   0  0
   17.9644    5.0338    0.0000 C   0  0
   17.3181    5.4114    0.0000 C   0  0
   16.6679    5.0406    0.0000 C   0  0
   16.0217    5.4182    0.0000 C   0  0
   15.3715    5.0473    0.0000 C   0  0
   14.7253    5.4249    0.0000 C   0  0
   14.0750    5.0541    0.0000 C   0  0
   13.4288    5.4317    0.0000 C   0  0
   12.7786    5.0608    0.0000 C   0  0
   12.1323    5.4384    0.0000 C   0  0
   11.4822    5.0676    0.0000 C   0  0
   10.8359    5.4452    0.0000 C   0  0
   10.1858    5.0743    0.0000 C   0  0
    9.5395    5.4519    0.0000 C   0  0
    8.8893    5.0811    0.0000 C   0  0
    8.2430    5.4587    0.0000 C   0  0
    7.5928    5.0878    0.0000 C   0  0
    6.9466    5.4654    0.0000 C   0  0  1  0  0  0
    6.2964    5.0945    0.0000 C   0  0
    6.9505    6.2127    0.0000 O   0  0
    5.0000    5.1013    0.0000 C   0  0
    5.6502    5.4722    0.0000 C   0  0  1  0  0  0
    5.6541    6.2194    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 44 41  1  0
 43 44  1  0
 44 45  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010015

> <Synonyms>
LMFA13010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010015

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O

> <MMDid>
22640

> <Molecular_Formula>
C36H72O9

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.517635

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   22.4970    7.9951    0.0000 O   0  0
   23.0349    7.0600    0.0000 C   0  0  1  0  0  0
   20.4181    7.9951    0.0000 C   0  0  1  0  0  0
   21.4555    7.6961    0.0000 C   0  0
   19.7792    7.6122    0.0000 O   0  0
   20.2291    7.2239    0.0000 O   0  0
   21.9987    8.3809    0.0000 O   0  0
   20.8378    8.1120    0.0000 C   0  0
   21.9987    7.3564    0.0000 C   0  0  2  0  0  0
   20.9532    7.0600    0.0000 C   0  0
   20.8378    8.7078    0.0000 O   0  0
   23.0349    5.0000    0.0000 O   0  0
   22.3927    5.3752    0.0000 C   0  0
   21.7466    5.0068    0.0000 C   0  0
   21.1045    5.3820    0.0000 C   0  0  1  0  0  0
   20.4584    5.0134    0.0000 C   0  0
   21.1083    6.1245    0.0000 O   0  0
   19.8163    5.3886    0.0000 C   0  0
   19.1703    5.0202    0.0000 C   0  0
   18.5281    5.3954    0.0000 C   0  0
   17.8821    5.0269    0.0000 C   0  0
   17.2399    5.4021    0.0000 C   0  0
   16.5938    5.0336    0.0000 C   0  0
   15.9517    5.4088    0.0000 C   0  0
   15.3056    5.0403    0.0000 C   0  0
   14.6635    5.4155    0.0000 C   0  0
   14.0174    5.0471    0.0000 C   0  0
   13.3753    5.4223    0.0000 C   0  0
   12.7293    5.0537    0.0000 C   0  0
   12.0871    5.4289    0.0000 C   0  0
   11.4411    5.0604    0.0000 C   0  0
   10.7988    5.4357    0.0000 C   0  0
   10.1528    5.0672    0.0000 C   0  0
    9.5107    5.4424    0.0000 C   0  0
    8.8646    5.0738    0.0000 C   0  0
    8.2225    5.4491    0.0000 C   0  0
    7.5765    5.0806    0.0000 C   0  0
    6.9343    5.4558    0.0000 C   0  0  1  0  0  0
    6.2883    5.0873    0.0000 C   0  0
    5.6461    5.4626    0.0000 C   0  0  1  0  0  0
    5.0000    5.0940    0.0000 C   0  0
    5.6499    6.2050    0.0000 O   0  0
    6.9343    6.2245    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 38 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010016

> <Synonyms>
LMFA13010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010016

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O

> <MMDid>
22641

> <Molecular_Formula>
C34H68O9

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.486335

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
   24.4782    7.8482    0.0000 O   0  0
   25.0000    6.9408    0.0000 C   0  0  1  0  0  0
   22.4609    7.8482    0.0000 C   0  0  1  0  0  0
   23.4675    7.5580    0.0000 C   0  0
   21.8410    7.4766    0.0000 O   0  0
   22.2775    7.0998    0.0000 O   0  0
   24.1813    6.5313    0.0000 O   0  0
   22.8681    7.9616    0.0000 C   0  0
   23.9945    7.2284    0.0000 C   0  0  1  0  0  0
   22.9801    6.9408    0.0000 C   0  0
   23.3641    8.4575    0.0000 O   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.3761    5.3628    0.0000 C   0  0
   23.7499    5.0038    0.0000 C   0  0
   23.1261    5.3665    0.0000 C   0  0  1  0  0  0
   22.5000    5.0076    0.0000 C   0  0
   23.1283    6.0870    0.0000 O   0  0
   21.8761    5.3704    0.0000 C   0  0
   21.2500    5.0115    0.0000 C   0  0
   20.6261    5.3742    0.0000 C   0  0
   20.0000    5.0152    0.0000 C   0  0
   19.3761    5.3780    0.0000 C   0  0
   18.7500    5.0191    0.0000 C   0  0
   18.1261    5.3818    0.0000 C   0  0
   17.5000    5.0229    0.0000 C   0  0
   16.8761    5.3857    0.0000 C   0  0
   16.2500    5.0268    0.0000 C   0  0
   15.6261    5.3895    0.0000 C   0  0
   15.0000    5.0305    0.0000 C   0  0
   14.3761    5.3933    0.0000 C   0  0
   13.7500    5.0344    0.0000 C   0  0
   13.1261    5.3971    0.0000 C   0  0
   12.5000    5.0382    0.0000 C   0  0
   11.8761    5.4009    0.0000 C   0  0
   11.2500    5.0420    0.0000 C   0  0
   10.6261    5.4048    0.0000 C   0  0
   10.0000    5.0458    0.0000 C   0  0
    9.3762    5.4086    0.0000 C   0  0
    8.7500    5.0497    0.0000 C   0  0
    8.1261    5.4124    0.0000 C   0  0
    7.5000    5.0534    0.0000 C   0  0
    6.8761    5.4162    0.0000 C   0  0  1  0  0  0
    6.2501    5.0573    0.0000 C   0  0
    6.8783    6.1367    0.0000 O   0  0
    5.0000    5.0611    0.0000 C   0  0
    5.6261    5.4201    0.0000 C   0  0  1  0  0  0
    5.6284    6.1405    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 42 44  1  1
 46 43  1  0
 45 46  1  0
 46 47  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010017

> <Synonyms>
LMFA13010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010017

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22642

> <Molecular_Formula>
C38H76O9

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.548935

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
   24.4782    7.8482    0.0000 O   0  0
   25.0000    6.9408    0.0000 C   0  0  1  0  0  0
   22.4609    7.8482    0.0000 C   0  0  1  0  0  0
   23.4675    7.5581    0.0000 C   0  0
   21.8410    7.4767    0.0000 O   0  0
   22.2775    7.0999    0.0000 O   0  0
   23.9945    8.3444    0.0000 O   0  0
   22.8681    7.9616    0.0000 C   0  0
   23.9945    7.2285    0.0000 C   0  0  2  0  0  0
   22.9801    6.9408    0.0000 C   0  0
   23.0213    8.5334    0.0000 O   0  0
   25.0000    5.0000    0.0000 O   0  0
   24.3761    5.3628    0.0000 C   0  0
   23.7499    5.0038    0.0000 C   0  0
   23.1261    5.3666    0.0000 C   0  0  1  0  0  0
   22.5000    5.0077    0.0000 C   0  0
   23.1283    6.0871    0.0000 O   0  0
   21.8761    5.3704    0.0000 C   0  0
   21.2500    5.0115    0.0000 C   0  0
   20.6261    5.3742    0.0000 C   0  0
   20.0000    5.0153    0.0000 C   0  0
   19.3761    5.3781    0.0000 C   0  0
   18.7500    5.0192    0.0000 C   0  0
   18.1261    5.3819    0.0000 C   0  0
   17.5000    5.0229    0.0000 C   0  0
   16.8761    5.3857    0.0000 C   0  0
   16.2500    5.0268    0.0000 C   0  0
   15.6261    5.3895    0.0000 C   0  0
   15.0000    5.0306    0.0000 C   0  0
   14.3761    5.3934    0.0000 C   0  0
   13.7500    5.0344    0.0000 C   0  0
   13.1261    5.3971    0.0000 C   0  0
   12.5000    5.0382    0.0000 C   0  0
   11.8761    5.4010    0.0000 C   0  0
   11.2500    5.0421    0.0000 C   0  0
   10.6261    5.4048    0.0000 C   0  0
   10.0000    5.0458    0.0000 C   0  0
    9.3762    5.4086    0.0000 C   0  0
    8.7500    5.0497    0.0000 C   0  0
    8.1261    5.4125    0.0000 C   0  0
    7.5000    5.0535    0.0000 C   0  0
    6.8761    5.4163    0.0000 C   0  0  1  0  0  0
    6.2501    5.0574    0.0000 C   0  0
    6.8783    6.1368    0.0000 O   0  0
    5.0000    5.0611    0.0000 C   0  0
    5.6261    5.4201    0.0000 C   0  0  1  0  0  0
    5.6284    6.1405    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 42 44  1  1
 46 43  1  0
 45 46  1  0
 46 47  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010018

> <Synonyms>
LMFA13010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010018

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O

> <MMDid>
22643

> <Molecular_Formula>
C38H76O9

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.548935

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
   22.7356    7.6417    0.0000 O   0  0
   23.2807    6.6938    0.0000 C   0  0  1  0  0  0
   20.6283    7.6417    0.0000 C   0  0  1  0  0  0
   21.6799    7.3386    0.0000 C   0  0
   19.9808    7.2536    0.0000 O   0  0
   20.4368    6.8601    0.0000 O   0  0
   22.4255    6.2662    0.0000 O   0  0
   21.0538    7.7602    0.0000 C   0  0
   22.2304    6.9943    0.0000 C   0  0  1  0  0  0
   21.1707    6.6938    0.0000 C   0  0
   21.0538    8.5140    0.0000 O   0  0
   23.2807    5.0000    0.0000 O   0  0
   22.6293    5.3793    0.0000 C   0  0
   21.9750    5.0048    0.0000 C   0  0
   21.3234    5.3841    0.0000 C   0  0
   20.6692    5.0095    0.0000 C   0  0
   21.3262    6.1367    0.0000 O   0  0
   20.0177    5.3888    0.0000 C   0  0
   19.3634    5.0143    0.0000 C   0  0
   18.7120    5.3936    0.0000 C   0  0
   18.0577    5.0191    0.0000 C   0  0
   17.4061    5.3984    0.0000 C   0  0
   16.7519    5.0239    0.0000 C   0  0
   16.1004    5.4032    0.0000 C   0  0
   15.4461    5.0286    0.0000 C   0  0
   14.7947    5.4079    0.0000 C   0  0
   14.1404    5.0334    0.0000 C   0  0
   13.4888    5.4127    0.0000 C   0  0
   12.8346    5.0381    0.0000 C   0  0
   12.1831    5.4174    0.0000 C   0  0
   11.5288    5.0429    0.0000 C   0  0
   10.8773    5.4222    0.0000 C   0  0
   10.2231    5.0476    0.0000 C   0  0
    9.5715    5.4269    0.0000 C   0  0
    8.9173    5.0524    0.0000 C   0  0
    8.2658    5.4317    0.0000 C   0  0
    7.6115    5.0571    0.0000 C   0  0
    6.9600    5.4364    0.0000 C   0  0
    6.3057    5.0620    0.0000 C   0  0
    5.6542    5.4413    0.0000 C   0  0  1  0  0  0
    5.0000    5.0667    0.0000 C   0  0
    5.6569    6.1938    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  2  0
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010019

> <Synonyms>
LMFA13010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010019

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22644

> <Molecular_Formula>
C34H66O8

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.47577

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
   21.3955    7.6362    0.0000 O   0  0
   21.9395    6.6903    0.0000 C   0  0  1  0  0  0
   19.2926    7.6362    0.0000 C   0  0  1  0  0  0
   20.3420    7.3337    0.0000 C   0  0
   18.6464    7.2489    0.0000 O   0  0
   19.1015    6.8562    0.0000 O   0  0
   21.0861    6.2635    0.0000 O   0  0
   19.7172    7.7544    0.0000 C   0  0
   20.8914    6.9901    0.0000 C   0  0  1  0  0  0
   19.8339    6.6903    0.0000 C   0  0
   20.1975    8.2347    0.0000 O   0  0
   21.9395    5.0000    0.0000 O   0  0
   21.2894    5.3785    0.0000 C   0  0
   20.6364    5.0047    0.0000 C   0  0
   19.9864    5.3833    0.0000 C   0  0
   19.3334    5.0095    0.0000 C   0  0
   19.9891    6.1343    0.0000 O   0  0
   18.6833    5.3880    0.0000 C   0  0
   18.0304    5.0142    0.0000 C   0  0
   17.3803    5.3928    0.0000 C   0  0
   16.7273    5.0190    0.0000 C   0  0
   16.0772    5.3976    0.0000 C   0  0
   15.4243    5.0238    0.0000 C   0  0
   14.7741    5.4023    0.0000 C   0  0
   14.1213    5.0285    0.0000 C   0  0
   13.4711    5.4071    0.0000 C   0  0
   12.8182    5.0333    0.0000 C   0  0
   12.1681    5.4118    0.0000 C   0  0
   11.5152    5.0380    0.0000 C   0  0
   10.8650    5.4166    0.0000 C   0  0
   10.2122    5.0428    0.0000 C   0  0
    9.5620    5.4213    0.0000 C   0  0
    8.9091    5.0475    0.0000 C   0  0
    8.2590    5.4260    0.0000 C   0  0
    7.6061    5.0523    0.0000 C   0  0
    6.9559    5.4308    0.0000 C   0  0
    6.3031    5.0570    0.0000 C   0  0
    5.6529    5.4355    0.0000 C   0  0  1  0  0  0
    5.0000    5.0618    0.0000 C   0  0
    5.6529    6.1863    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  2  0
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 38 40  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010020

> <Synonyms>
LMFA13010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010020

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22645

> <Molecular_Formula>
C32H62O8

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.44447

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
   22.4778    7.6033    0.0000 O   0  0
   23.0150    6.6692    0.0000 C   0  0  1  0  0  0
   20.4011    7.6033    0.0000 C   0  0  1  0  0  0
   21.4374    7.3046    0.0000 C   0  0
   19.7630    7.2209    0.0000 O   0  0
   20.2124    6.8330    0.0000 O   0  0
   21.9799    8.2119    0.0000 O   0  0
   20.8204    7.7200    0.0000 C   0  0
   21.9799    6.9653    0.0000 C   0  0  2  0  0  0
   20.9357    6.6692    0.0000 C   0  0
   20.8204    8.4629    0.0000 O   0  0
   23.0150    5.0000    0.0000 O   0  0
   22.3730    5.3738    0.0000 C   0  0
   21.7282    5.0047    0.0000 C   0  0
   21.0861    5.3785    0.0000 C   0  0
   20.4414    5.0094    0.0000 C   0  0
   21.0888    6.1202    0.0000 O   0  0
   19.7994    5.3832    0.0000 C   0  0
   19.1546    5.0140    0.0000 C   0  0
   18.5126    5.3879    0.0000 C   0  0
   17.8678    5.0188    0.0000 C   0  0
   17.2258    5.3926    0.0000 C   0  0
   16.5811    5.0235    0.0000 C   0  0
   15.9390    5.3973    0.0000 C   0  0
   15.2942    5.0282    0.0000 C   0  0
   14.6523    5.4020    0.0000 C   0  0
   14.0075    5.0329    0.0000 C   0  0
   13.3654    5.4067    0.0000 C   0  0
   12.7207    5.0376    0.0000 C   0  0
   12.0787    5.4114    0.0000 C   0  0
   11.4339    5.0422    0.0000 C   0  0
   10.7919    5.4160    0.0000 C   0  0
   10.1471    5.0469    0.0000 C   0  0
    9.5050    5.4207    0.0000 C   0  0
    8.8604    5.0516    0.0000 C   0  0
    8.2183    5.4254    0.0000 C   0  0
    7.5735    5.0563    0.0000 C   0  0
    6.9315    5.4301    0.0000 C   0  0
    6.2868    5.0611    0.0000 C   0  0
    5.6447    5.4349    0.0000 C   0  0  1  0  0  0
    5.0000    5.0657    0.0000 C   0  0
    5.6474    6.1764    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  2  0
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010021

> <Synonyms>
LMFA13010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010021

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O

> <MMDid>
22646

> <Molecular_Formula>
C34H66O8

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.47577

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
   24.1552    7.6491    0.0000 O   0  0
   24.7018    6.6986    0.0000 C   0  0  1  0  0  0
   22.0419    7.6491    0.0000 C   0  0  1  0  0  0
   23.0965    7.3452    0.0000 C   0  0
   21.3926    7.2600    0.0000 O   0  0
   21.8499    6.8653    0.0000 O   0  0
   24.0585    6.2898    0.0000 O   0  0
   22.4686    7.7679    0.0000 C   0  0
   23.6485    6.9999    0.0000 C   0  0  1  0  0  0
   22.5859    6.6986    0.0000 C   0  0
   22.4686    8.5238    0.0000 O   0  0
   24.7018    5.0000    0.0000 O   0  0
   24.0485    5.3804    0.0000 C   0  0
   23.3924    5.0048    0.0000 C   0  0
   22.7391    5.3852    0.0000 C   0  0
   22.0830    5.0095    0.0000 C   0  0
   22.7419    6.1399    0.0000 O   0  0
   21.4296    5.3899    0.0000 C   0  0
   20.7736    5.0143    0.0000 C   0  0
   20.1202    5.3947    0.0000 C   0  0
   19.4641    5.0191    0.0000 C   0  0
   18.8108    5.3995    0.0000 C   0  0
   18.1547    5.0239    0.0000 C   0  0
   17.5013    5.4043    0.0000 C   0  0
   16.8453    5.0287    0.0000 C   0  0
   16.1919    5.4091    0.0000 C   0  0
   15.5358    5.0334    0.0000 C   0  0
   14.8825    5.4138    0.0000 C   0  0
   14.2264    5.0382    0.0000 C   0  0
   13.5730    5.4186    0.0000 C   0  0
   12.9170    5.0430    0.0000 C   0  0
   12.2636    5.4234    0.0000 C   0  0
   11.6075    5.0477    0.0000 C   0  0
   10.9542    5.4281    0.0000 C   0  0
   10.2981    5.0525    0.0000 C   0  0
    9.6447    5.4329    0.0000 C   0  0
    8.9887    5.0573    0.0000 C   0  0
    8.3353    5.4377    0.0000 C   0  0
    7.6792    5.0621    0.0000 C   0  0
    7.0259    5.4425    0.0000 C   0  0  1  0  0  0
    6.3698    5.0669    0.0000 C   0  0
    7.0287    6.1971    0.0000 O   0  0
    5.6849    5.4623    0.0000 C   0  0  1  0  0  0
    5.0000    5.0669    0.0000 C   0  0
    5.6849    6.1943    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  2  0
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 41 43  1  0
 43 44  1  0
 43 45  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010022

> <Synonyms>
LMFA13010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010022

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22647

> <Molecular_Formula>
C36H70O9

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.501985

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   22.7400    7.6424    0.0000 O   0  0
   23.2853    6.6943    0.0000 C   0  0  1  0  0  0
   20.6322    7.6424    0.0000 C   0  0  1  0  0  0
   21.6841    7.3392    0.0000 C   0  0
   19.9845    7.2542    0.0000 O   0  0
   20.4406    6.8605    0.0000 O   0  0
   22.6436    6.2865    0.0000 O   0  0
   21.0578    7.7608    0.0000 C   0  0
   22.2347    6.9948    0.0000 C   0  0  1  0  0  0
   21.1748    6.6943    0.0000 C   0  0
   21.0578    8.5148    0.0000 O   0  0
   23.2853    5.0000    0.0000 O   0  0
   22.6337    5.3794    0.0000 C   0  0
   21.9792    5.0048    0.0000 C   0  0
   21.3275    5.3842    0.0000 C   0  0
   20.6731    5.0095    0.0000 C   0  0
   21.3302    6.1370    0.0000 O   0  0
   20.0214    5.3889    0.0000 C   0  0
   19.3670    5.0143    0.0000 C   0  0
   18.7154    5.3937    0.0000 C   0  0
   18.0609    5.0191    0.0000 C   0  0
   17.4092    5.3985    0.0000 C   0  0
   16.7549    5.0239    0.0000 C   0  0
   16.1031    5.4033    0.0000 C   0  0
   15.4487    5.0286    0.0000 C   0  0
   14.7971    5.4080    0.0000 C   0  0
   14.1426    5.0334    0.0000 C   0  0
   13.4909    5.4128    0.0000 C   0  0
   12.8366    5.0381    0.0000 C   0  0
   12.1849    5.4175    0.0000 C   0  0
   11.5304    5.0429    0.0000 C   0  0
   10.8788    5.4223    0.0000 C   0  0
   10.2243    5.0476    0.0000 C   0  0
    9.5726    5.4270    0.0000 C   0  0
    8.9183    5.0524    0.0000 C   0  0
    8.2666    5.4318    0.0000 C   0  0
    7.6121    5.0571    0.0000 C   0  0
    6.9605    5.4365    0.0000 C   0  0  1  0  0  0
    6.3061    5.0620    0.0000 C   0  0
    5.6544    5.4414    0.0000 C   0  0  1  0  0  0
    5.0000    5.0667    0.0000 C   0  0
    5.6571    6.1941    0.0000 O   0  0
    6.9605    6.1891    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  2  0
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 38 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010023

> <Synonyms>
LMFA13010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010023

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22648

> <Molecular_Formula>
C34H66O9

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.470685

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
   24.1758    7.6438    0.0000 O   0  0
   24.7214    6.6952    0.0000 C   0  0  1  0  0  0
   22.0669    7.6438    0.0000 C   0  0  2  0  0  0
   23.1193    7.3405    0.0000 C   0  0
   22.0669    8.4706    0.0000 O   0  0
   21.8752    6.8614    0.0000 O   0  0
   24.0794    6.2872    0.0000 O   0  0
   22.4927    7.7623    0.0000 C   0  0
   23.6702    6.9959    0.0000 C   0  0  1  0  0  0
   22.6097    6.6952    0.0000 C   0  0
   22.9801    8.2498    0.0000 O   0  0
   24.7214    5.0000    0.0000 O   0  0
   24.0694    5.3796    0.0000 C   0  0
   23.4146    5.0048    0.0000 C   0  0
   22.7625    5.3844    0.0000 C   0  0
   22.1078    5.0095    0.0000 C   0  0
   22.7653    6.1376    0.0000 O   0  0
   21.4558    5.3891    0.0000 C   0  0
   20.8010    5.0143    0.0000 C   0  0
   20.1490    5.3939    0.0000 C   0  0
   19.4942    5.0190    0.0000 C   0  0
   18.8422    5.3986    0.0000 C   0  0
   18.1874    5.0238    0.0000 C   0  0
   17.5354    5.4034    0.0000 C   0  0
   16.8806    5.0285    0.0000 C   0  0
   16.2286    5.4082    0.0000 C   0  0
   15.5738    5.0333    0.0000 C   0  0
   14.9218    5.4129    0.0000 C   0  0
   14.2671    5.0381    0.0000 C   0  0
   13.6150    5.4178    0.0000 C   0  0
   12.9602    5.0429    0.0000 C   0  0
   12.3082    5.4225    0.0000 C   0  0
   11.6534    5.0476    0.0000 C   0  0
   11.0014    5.4273    0.0000 C   0  0
   10.3467    5.0524    0.0000 C   0  0
    9.6946    5.4320    0.0000 C   0  0
    9.0398    5.0572    0.0000 C   0  0
    8.3879    5.4368    0.0000 C   0  0
    7.7331    5.0619    0.0000 C   0  0
    7.0810    5.4415    0.0000 C   0  0  1  0  0  0
    6.4263    5.0667    0.0000 C   0  0
    7.0837    6.1947    0.0000 O   0  0
    5.7428    5.4613    0.0000 C   0  0  2  0  0  0
    5.7428    6.1919    0.0000 O   0  0
    5.0000    5.0325    0.0000 C   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  2  0
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 41 43  1  0
 43 44  1  1
 43 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010024

> <Synonyms>
LMFA13010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010024

> <Canonical_Smiles>
C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O

> <MMDid>
22649

> <Molecular_Formula>
C36H70O9

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.501985

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
   21.1701    8.1718    0.0000 O   0  0
   21.7060    7.2400    0.0000 C   0  0  1  0  0  0
   19.0988    8.1718    0.0000 C   0  0  1  0  0  0
   20.1325    7.8739    0.0000 C   0  0
   18.4624    7.7902    0.0000 O   0  0
   18.9106    7.4034    0.0000 O   0  0
   20.8654    6.8196    0.0000 O   0  0
   19.5170    8.2882    0.0000 C   0  0
   20.6736    7.5354    0.0000 C   0  0  1  0  0  0
   19.6320    7.2400    0.0000 C   0  0
   20.1185    8.6353    0.0000 O   0  0
   21.6850    5.0622    0.0000 O   0  0
   21.0419    5.4303    0.0000 C   0  0
   20.4015    5.0575    0.0000 C   0  0
   19.7584    5.4256    0.0000 C   0  0  2  0  0  0
   19.1180    5.0526    0.0000 C   0  0
   19.7557    6.1653    0.0000 O   0  0
   18.4749    5.4208    0.0000 C   0  0
   17.8346    5.0479    0.0000 C   0  0
   17.1915    5.4160    0.0000 C   0  0
   16.5511    5.0431    0.0000 C   0  0
   15.9080    5.4112    0.0000 C   0  0
   15.2677    5.0383    0.0000 C   0  0
   14.6246    5.4064    0.0000 C   0  0
   13.9843    5.0335    0.0000 C   0  0
   13.3411    5.4016    0.0000 C   0  0
   12.7007    5.0287    0.0000 C   0  0
   12.0576    5.3968    0.0000 C   0  0
   11.4173    5.0239    0.0000 C   0  0
   10.7742    5.3921    0.0000 C   0  0
   10.1339    5.0191    0.0000 C   0  0
    9.4908    5.3872    0.0000 C   0  0
    8.8504    5.0144    0.0000 C   0  0
    8.2073    5.3824    0.0000 C   0  0
    7.5669    5.0095    0.0000 C   0  0
    6.9238    5.3777    0.0000 C   0  0
    6.2835    5.0048    0.0000 C   0  0
    5.6404    5.3728    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6404    6.0696    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  6
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 38 40  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010025

> <Synonyms>
LMFA13010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010025

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[C@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22650

> <Molecular_Formula>
C32H64O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.46012

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
   22.5262    8.1863    0.0000 O   0  0
   23.0645    7.2502    0.0000 C   0  0  1  0  0  0
   20.4454    8.1863    0.0000 C   0  0  1  0  0  0
   21.4837    7.8870    0.0000 C   0  0
   19.8060    7.8030    0.0000 O   0  0
   20.2563    7.4144    0.0000 O   0  0
   22.2200    6.8280    0.0000 O   0  0
   20.8655    8.3032    0.0000 C   0  0
   22.0274    7.5470    0.0000 C   0  0  1  0  0  0
   20.9810    7.2502    0.0000 C   0  0
   21.4697    8.6519    0.0000 O   0  0
   23.0434    5.0625    0.0000 O   0  0
   22.3973    5.4323    0.0000 C   0  0
   21.7540    5.0577    0.0000 C   0  0
   21.1079    5.4275    0.0000 C   0  0  2  0  0  0
   20.4647    5.0529    0.0000 C   0  0
   21.1052    6.1706    0.0000 O   0  0
   19.8186    5.4227    0.0000 C   0  0
   19.1754    5.0481    0.0000 C   0  0
   18.5294    5.4179    0.0000 C   0  0
   17.8860    5.0433    0.0000 C   0  0
   17.2400    5.4131    0.0000 C   0  0
   16.5967    5.0384    0.0000 C   0  0
   15.9507    5.4083    0.0000 C   0  0
   15.3074    5.0337    0.0000 C   0  0
   14.6614    5.4034    0.0000 C   0  0
   14.0181    5.0289    0.0000 C   0  0
   13.3720    5.3986    0.0000 C   0  0
   12.7288    5.0240    0.0000 C   0  0
   12.0827    5.3939    0.0000 C   0  0
   11.4395    5.0192    0.0000 C   0  0
   10.7935    5.3890    0.0000 C   0  0
   10.1501    5.0144    0.0000 C   0  0
    9.5041    5.3842    0.0000 C   0  0
    8.8608    5.0096    0.0000 C   0  0
    8.2148    5.3794    0.0000 C   0  0
    7.5715    5.0048    0.0000 C   0  0
    6.9255    5.3745    0.0000 C   0  0
    6.2822    5.0000    0.0000 C   0  0
    5.6411    5.3701    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6411    6.0888    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  6
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010026

> <Synonyms>
LMFA13010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010026

> <Canonical_Smiles>
C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22651

> <Molecular_Formula>
C34H68O8

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.49142

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   22.5506    8.1907    0.0000 O   0  0
   23.0897    7.2534    0.0000 C   0  0  1  0  0  0
   20.4670    8.1907    0.0000 C   0  0  1  0  0  0
   21.5068    7.8910    0.0000 C   0  0
   19.8267    7.8069    0.0000 O   0  0
   20.2776    7.4177    0.0000 O   0  0
   22.2441    6.8305    0.0000 O   0  0
   20.8876    8.3078    0.0000 C   0  0
   22.0512    7.5506    0.0000 C   0  0  1  0  0  0
   21.0033    7.2534    0.0000 C   0  0
   21.4927    8.6570    0.0000 O   0  0
   23.0686    5.0626    0.0000 O   0  0
   22.4216    5.4329    0.0000 C   0  0
   21.7774    5.0578    0.0000 C   0  0
   21.1304    5.4281    0.0000 C   0  0  1  0  0  0
   20.4863    5.0529    0.0000 C   0  0
   21.1277    6.1723    0.0000 O   0  0
   19.8393    5.4233    0.0000 C   0  0
   19.1952    5.0482    0.0000 C   0  0
   18.5483    5.4184    0.0000 C   0  0
   17.9040    5.0434    0.0000 C   0  0
   17.2571    5.4136    0.0000 C   0  0
   16.6129    5.0385    0.0000 C   0  0
   15.9660    5.4089    0.0000 C   0  0
   15.3218    5.0337    0.0000 C   0  0
   14.6749    5.4040    0.0000 C   0  0
   14.0307    5.0289    0.0000 C   0  0
   13.3837    5.3992    0.0000 C   0  0
   12.7396    5.0240    0.0000 C   0  0
   12.0926    5.3944    0.0000 C   0  0
   11.4485    5.0192    0.0000 C   0  0
   10.8015    5.3895    0.0000 C   0  0
   10.1573    5.0145    0.0000 C   0  0
    9.5104    5.3847    0.0000 C   0  0
    8.8662    5.0096    0.0000 C   0  0
    8.2193    5.3799    0.0000 C   0  0
    7.5751    5.0048    0.0000 C   0  0
    6.9282    5.3751    0.0000 C   0  0
    6.2840    5.0000    0.0000 C   0  0
    5.6420    5.3706    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6420    6.0903    0.0000 O   0  0
    6.9282    6.1517    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  1
 38 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010027

> <Synonyms>
LMFA13010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010027

> <Canonical_Smiles>
C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22652

> <Molecular_Formula>
C34H66O9

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.470685

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   22.3668    8.1573    0.0000 O   0  0
   22.9002    7.2299    0.0000 C   0  0  1  0  0  0
   20.3049    8.1573    0.0000 C   0  0  1  0  0  0
   21.3338    7.8607    0.0000 C   0  0
   19.6714    7.7775    0.0000 O   0  0
   20.1175    7.3925    0.0000 O   0  0
   21.8725    8.6010    0.0000 O   0  0
   20.7212    8.2732    0.0000 C   0  0
   21.8725    7.5238    0.0000 C   0  0  2  0  0  0
   20.8357    7.2299    0.0000 C   0  0
   20.9085    8.9721    0.0000 O   0  0
   22.8793    5.0620    0.0000 O   0  0
   22.2391    5.4284    0.0000 C   0  0
   21.6016    5.0572    0.0000 C   0  0
   20.9614    5.4237    0.0000 C   0  0  1  0  0  0
   20.3241    5.0525    0.0000 C   0  0
   20.9588    6.1600    0.0000 O   0  0
   19.6839    5.4189    0.0000 C   0  0
   19.0465    5.0477    0.0000 C   0  0
   18.4063    5.4141    0.0000 C   0  0
   17.7688    5.0429    0.0000 C   0  0
   17.1287    5.4094    0.0000 C   0  0
   16.4913    5.0382    0.0000 C   0  0
   15.8511    5.4046    0.0000 C   0  0
   15.2137    5.0334    0.0000 C   0  0
   14.5735    5.3998    0.0000 C   0  0
   13.9361    5.0286    0.0000 C   0  0
   13.2959    5.3951    0.0000 C   0  0
   12.6585    5.0239    0.0000 C   0  0
   12.0183    5.3903    0.0000 C   0  0
   11.3809    5.0191    0.0000 C   0  0
   10.7408    5.3855    0.0000 C   0  0
   10.1033    5.0143    0.0000 C   0  0
    9.4631    5.3807    0.0000 C   0  0
    8.8257    5.0096    0.0000 C   0  0
    8.1855    5.3760    0.0000 C   0  0
    7.5482    5.0047    0.0000 C   0  0
    6.9080    5.3712    0.0000 C   0  0
    6.2705    5.0000    0.0000 C   0  0
    5.6352    5.3668    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6352    6.0789    0.0000 O   0  0
    6.9080    6.1397    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  1
 38 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010028

> <Synonyms>
LMFA13010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010028

> <Canonical_Smiles>
C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O

> <MMDid>
22653

> <Molecular_Formula>
C34H66O9

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.470685

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
   23.9241    8.0391    0.0000 O   0  0
   24.4658    7.0971    0.0000 C   0  0  1  0  0  0
   21.8297    8.0391    0.0000 C   0  0  1  0  0  0
   22.8748    7.7379    0.0000 C   0  0
   21.1862    7.6533    0.0000 O   0  0
   21.6394    7.2623    0.0000 O   0  0
   23.6158    6.6719    0.0000 O   0  0
   22.2526    8.1568    0.0000 C   0  0
   23.4219    7.3957    0.0000 C   0  0  1  0  0  0
   22.3688    7.0971    0.0000 C   0  0
   22.9797    8.5766    0.0000 O   0  0
   24.4658    5.0621    0.0000 O   0  0
   23.8157    5.4347    0.0000 C   0  0
   23.1681    5.0579    0.0000 C   0  0
   22.5180    5.4305    0.0000 C   0  0  1  0  0  0
   21.8703    5.0539    0.0000 C   0  0
   22.5157    6.1784    0.0000 O   0  0
   21.2203    5.4264    0.0000 C   0  0
   20.5726    5.0497    0.0000 C   0  0
   19.9226    5.4222    0.0000 C   0  0
   19.2749    5.0455    0.0000 C   0  0
   18.6249    5.4181    0.0000 C   0  0
   14.7317    5.4057    0.0000 C   0  0
   14.0840    5.0290    0.0000 C   0  0
   13.4339    5.4015    0.0000 C   0  0
   12.7863    5.0248    0.0000 C   0  0
   12.1362    5.3973    0.0000 C   0  0
   11.4886    5.0207    0.0000 C   0  0
   10.8386    5.3932    0.0000 C   0  0
   10.1908    5.0165    0.0000 C   0  0
    9.5408    5.3891    0.0000 C   0  0
    8.8932    5.0124    0.0000 C   0  0
    8.2431    5.3850    0.0000 C   0  0
    7.5955    5.0083    0.0000 C   0  0
    6.9454    5.3808    0.0000 C   0  0
    6.9429    6.1288    0.0000 O   0  0
    6.2977    5.0041    0.0000 C   0  0
    5.6476    5.3766    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6453    6.1246    0.0000 O   0  0
   17.9772    5.0414    0.0000 C   0  0
   17.3272    5.4139    0.0000 C   0  0
   16.6795    5.0372    0.0000 C   0  0
   16.0294    5.4098    0.0000 C   0  0
   15.3818    5.0331    0.0000 C   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 41 22  1  0
 23 45  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 37 35  1  0
 35 36  2  0
 38 37  1  0
 39 38  1  0
 38 40  1  1
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010029

> <Synonyms>
LMFA13010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010029

> <Canonical_Smiles>
C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22654

> <Molecular_Formula>
C36H70O9

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.501985

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
   24.4797    7.9182    0.0000 O   0  0
   25.0000    7.0136    0.0000 C   0  0  1  0  0  0
   22.4687    7.9182    0.0000 C   0  0  1  0  0  0
   23.4723    7.6290    0.0000 C   0  0
   21.8508    7.5479    0.0000 O   0  0
   22.2859    7.1723    0.0000 O   0  0
   24.1839    6.6055    0.0000 O   0  0
   22.8747    8.0312    0.0000 C   0  0
   23.9976    7.3005    0.0000 C   0  0  1  0  0  0
   22.9864    7.0136    0.0000 C   0  0
   23.4367    8.5932    0.0000 O   0  0
   25.0000    5.0596    0.0000 O   0  0
   24.3758    5.4174    0.0000 C   0  0
   23.7538    5.0556    0.0000 C   0  0
   23.1296    5.4134    0.0000 C   0  0  1  0  0  0
   22.5078    5.0517    0.0000 C   0  0
   23.1274    6.1317    0.0000 O   0  0
   21.8836    5.4094    0.0000 C   0  0
   21.2616    5.0477    0.0000 C   0  0
   20.6375    5.4054    0.0000 C   0  0
   20.0156    5.0438    0.0000 C   0  0
   19.3914    5.4015    0.0000 C   0  0
   15.6531    5.3895    0.0000 C   0  0
   15.0312    5.0278    0.0000 C   0  0
   14.4070    5.3855    0.0000 C   0  0
   13.7851    5.0239    0.0000 C   0  0
   13.1609    5.3816    0.0000 C   0  0
   12.5390    5.0199    0.0000 C   0  0
   11.9148    5.3776    0.0000 C   0  0
   11.2929    5.0159    0.0000 C   0  0
   10.6687    5.3736    0.0000 C   0  0
   10.0468    5.0119    0.0000 C   0  0
    9.4227    5.3697    0.0000 C   0  0
    8.8007    5.0079    0.0000 C   0  0
    8.1765    5.3656    0.0000 C   0  0
    7.5547    5.0039    0.0000 C   0  0
    6.9304    5.3617    0.0000 C   0  0
    6.3085    5.0000    0.0000 C   0  0
    6.9282    6.0799    0.0000 O   0  0
   18.7695    5.0398    0.0000 C   0  0
   18.1453    5.3975    0.0000 C   0  0
   17.5233    5.0358    0.0000 C   0  0
   16.8992    5.3936    0.0000 C   0  0
   16.2773    5.0318    0.0000 C   0  0
    5.6543    5.3777    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6543    6.0724    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 40 22  1  0
 23 44  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 37 39  2  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 38 45  1  0
 45 46  1  0
 45 47  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010030

> <Synonyms>
LMFA13010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010030

> <Canonical_Smiles>
C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O

> <MMDid>
22655

> <Molecular_Formula>
C38H74O9

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.533285

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
   24.4797    7.9183    0.0000 O   0  0
   25.0000    7.0137    0.0000 C   0  0  1  0  0  0
   22.4687    7.9183    0.0000 C   0  0  1  0  0  0
   23.4723    7.6290    0.0000 C   0  0
   21.8508    7.5479    0.0000 O   0  0
   22.2859    7.1723    0.0000 O   0  0
   23.9976    8.2447    0.0000 O   0  0
   22.8747    8.0313    0.0000 C   0  0
   23.9976    7.3005    0.0000 C   0  0  2  0  0  0
   22.9864    7.0137    0.0000 C   0  0
   22.8747    8.7507    0.0000 O   0  0
   25.0000    5.0597    0.0000 O   0  0
   24.3758    5.4174    0.0000 C   0  0
   23.7538    5.0557    0.0000 C   0  0
   23.1296    5.4134    0.0000 C   0  0  1  0  0  0
   22.5078    5.0517    0.0000 C   0  0
   23.1274    6.1317    0.0000 O   0  0
   21.8836    5.4095    0.0000 C   0  0
   21.2616    5.0478    0.0000 C   0  0
   20.6375    5.4055    0.0000 C   0  0
   20.0156    5.0438    0.0000 C   0  0
   19.3914    5.4015    0.0000 C   0  0
   15.6531    5.3895    0.0000 C   0  0
   15.0312    5.0279    0.0000 C   0  0
   14.4070    5.3856    0.0000 C   0  0
   13.7851    5.0239    0.0000 C   0  0
   13.1609    5.3816    0.0000 C   0  0
   12.5390    5.0199    0.0000 C   0  0
   11.9148    5.3777    0.0000 C   0  0
   11.2929    5.0160    0.0000 C   0  0
   10.6687    5.3737    0.0000 C   0  0
   10.0468    5.0119    0.0000 C   0  0
    9.4227    5.3697    0.0000 C   0  0
    8.8007    5.0080    0.0000 C   0  0
    8.1765    5.3657    0.0000 C   0  0
    7.5547    5.0040    0.0000 C   0  0
    6.9304    5.3617    0.0000 C   0  0
    6.3085    5.0000    0.0000 C   0  0
    6.9282    6.0799    0.0000 O   0  0
   18.7695    5.0399    0.0000 C   0  0
   18.1453    5.3976    0.0000 C   0  0
   17.5233    5.0358    0.0000 C   0  0
   16.8992    5.3936    0.0000 C   0  0
   16.2773    5.0318    0.0000 C   0  0
    5.6543    5.3778    0.0000 C   0  0  1  0  0  0
    5.0000    5.0000    0.0000 C   0  0
    5.6543    6.0724    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  2 12  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 15 17  1  1
 18 16  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 40 22  1  0
 23 44  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 37 39  2  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 38 45  1  0
 45 46  1  0
 45 47  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13010031

> <Synonyms>
LMFA13010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13010031

> <Canonical_Smiles>
C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O

> <MMDid>
22656

> <Molecular_Formula>
C38H74O9

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.533285

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
   10.7862    7.1657    0.0000 O   0  0
   11.3145    6.2112    0.0000 C   0  0  1  0  0  0
    8.6841    7.2002    0.0000 C   0  0  1  0  0  0
    9.7281    6.8807    0.0000 C   0  0
    8.0318    6.8236    0.0000 O   0  0
    8.4802    6.4236    0.0000 O   0  0
    9.1104    7.3114    0.0000 C   0  0
   12.2850    6.7716    0.0000 O   0  0
   10.2716    6.5282    0.0000 C   0  0  2  0  0  0
    9.2097    6.2458    0.0000 C   0  0
    9.6299    7.6113    0.0000 O   0  0
    7.7544    6.1546    0.0000 O   0  0
    8.2826    5.2001    0.0000 C   0  0  1  0  0  0
    5.6523    6.1891    0.0000 C   0  0  1  0  0  0
    6.6964    5.8696    0.0000 C   0  0
    5.0000    5.8125    0.0000 O   0  0
    5.4484    5.4125    0.0000 O   0  0
    7.7858    5.0000    0.0000 O   0  0
    6.0787    6.3003    0.0000 C   0  0
    9.0150    5.3686    0.0000 O   0  0
    7.2399    5.5171    0.0000 C   0  0  1  0  0  0
    6.1778    5.2347    0.0000 C   0  0
    6.6253    6.6159    0.0000 O   0  0
   11.6942    7.8028    0.0000 C   0  0
   12.2813    7.4639    0.0000 C   0  0
   12.8683    7.8028    0.0000 C   0  0
   13.4554    7.4639    0.0000 C   0  0
   14.0424    7.8028    0.0000 C   0  0
   14.6295    7.4639    0.0000 C   0  0
   15.2166    7.8028    0.0000 C   0  0
   15.8036    7.4639    0.0000 C   0  0
   16.3906    7.8028    0.0000 C   0  0
   16.9776    7.4639    0.0000 C   0  0
   17.5648    7.8028    0.0000 C   0  0
   18.1518    7.4639    0.0000 C   0  0
   18.7388    7.8028    0.0000 C   0  0
   19.3259    7.4639    0.0000 C   0  0
   19.9130    7.8028    0.0000 C   0  0
   20.5000    7.4639    0.0000 C   0  0
   21.0871    7.8028    0.0000 C   0  0
   21.6741    7.4639    0.0000 C   0  0
   22.2612    7.8028    0.0000 C   0  0
   22.8482    7.4639    0.0000 C   0  0
   22.8482    6.8420    0.0000 O   0  0
   23.3364    7.7457    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  4  7  1  0
  2  8  1  0
  9 10  1  1
  7 11  1  0
 12 13  1  0
 13 21  1  1
 14 22  1  1
 14 15  1  0
 12 15  1  0
 14 16  1  0
 17 22  1  0
 18 21  1  0
 15 19  1  0
 13 20  1  0
 21 22  1  1
 19 23  1  0
 20  9  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 25  8  1  0
 43 44  2  0
 43 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13020001

> <Synonyms>
LMFA13020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13020001

> <Canonical_Smiles>
CC(CCCCCC\C=C\CCCCCCCCCC(=O)O)O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O

> <MMDid>
22657

> <Molecular_Formula>
C32H58O13

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.387745

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    7.9961    6.9671    0.0000 C   0  0  2  0  0  0
    8.6209    8.0492    0.0000 C   0  0
    7.4194    7.7058    0.0000 O   0  0
    6.2108    8.0226    0.0000 C   0  0
    5.5859    6.9406    0.0000 C   0  0  1  0  0  0
    6.7873    7.2838    0.0000 C   0  0
    5.3491    7.7917    0.0000 C   0  0
    5.0000    7.2788    0.0000 O   0  0
    6.2516    6.7480    0.0000 O   0  0
    7.9961    6.3013    0.0000 O   0  0
    8.6209    8.7500    0.0000 O   0  0
    9.4243    9.2139    0.0000 C   0  0
   10.2277    8.7500    0.0000 C   0  0
   11.0311    9.2139    0.0000 C   0  0
   11.8345    8.7500    0.0000 C   0  0
   12.6379    9.2139    0.0000 O   0  0
   13.4414    8.7500    0.0000 C   0  0
   14.2448    9.2139    0.0000 C   0  0
   15.0482    8.7500    0.0000 C   0  0
   15.8516    9.2139    0.0000 O   0  0
   11.8345    7.9122    0.0000 O   0  0
   15.0482    7.8639    0.0000 O   0  0
   10.2050    8.1347    0.0000 C   0  0
   10.5067    7.6122    0.0000 C   0  0
   10.2050    7.0898    0.0000 C   0  0
   10.5067    6.5673    0.0000 C   0  0
   10.2050    6.0449    0.0000 C   0  0
   10.5067    5.5225    0.0000 C   0  0
   10.2050    5.0000    0.0000 C   0  0
   13.4246    8.0984    0.0000 C   0  0
   13.7203    7.5860    0.0000 C   0  0
   13.4246    7.0738    0.0000 C   0  0
   13.7203    6.5615    0.0000 C   0  0
   13.4246    6.0493    0.0000 C   0  0
   13.7203    5.5370    0.0000 C   0  0
   13.4246    5.0247    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  1  6  1  1
  4  7  1  0
  5  8  1  0
  6  9  1  0
  1 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  2  0
 19 22  2  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMFA13030001

> <Synonyms>
LMFA13030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMFA13030001

> <Canonical_Smiles>
CCCCCCCC(COC1OC(C)[C@H](O)C(O)[C@@H]1O)CC(=O)OC(CCCCCCC)CC(=O)O

> <MMDid>
22658

> <Molecular_Formula>
C27H50O9

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.345485

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3176    6.2732    0.0000 C   0  0
   17.6073    6.6820    0.0000 C   0  0
   16.8969    6.2732    0.0000 O   0  0
   16.1867    6.6820    0.0000 C   0  0
   16.1867    7.5030    0.0000 O   0  0
   17.9069    5.5629    0.0000 O   0  0
   15.4767    6.2732    0.0000 C   0  0
   19.0278    6.6833    0.0000 C   0  0
   19.7382    6.2732    0.0000 O   0  0
   17.1630    5.1433    0.0000 C   0  0
   17.1630    4.3219    0.0000 O   0  0
   16.4528    5.5535    0.0000 C   0  0
   15.7372    5.1433    0.0000 C   0  0
   15.0214    5.5535    0.0000 C   0  0
   14.3056    5.1433    0.0000 C   0  0
   13.5898    5.5535    0.0000 C   0  0
   12.8740    5.1433    0.0000 C   0  0
   12.1581    5.5535    0.0000 C   0  0
   11.4424    5.1433    0.0000 C   0  0
   10.7266    5.1433    0.0000 C   0  0
   10.0107    5.5535    0.0000 C   0  0
    9.2950    5.1433    0.0000 C   0  0
    8.5791    5.1433    0.0000 C   0  0
    7.8633    5.5535    0.0000 C   0  0
    7.1476    5.1433    0.0000 C   0  0
    6.4317    5.5535    0.0000 C   0  0
    5.7159    5.1433    0.0000 C   0  0
    5.0000    5.5535    0.0000 C   0  0
   14.7610    6.6833    0.0000 C   0  0
   14.0451    6.2732    0.0000 C   0  0
   13.3293    6.6833    0.0000 C   0  0
   12.6136    6.2732    0.0000 C   0  0
   11.8977    6.6833    0.0000 C   0  0
   11.1819    6.2732    0.0000 C   0  0
   10.4661    6.6833    0.0000 C   0  0
    9.7502    6.2732    0.0000 C   0  0
    9.0345    6.6833    0.0000 C   0  0
    8.3186    6.2732    0.0000 C   0  0
    7.6028    6.6833    0.0000 C   0  0
    6.8870    6.2732    0.0000 C   0  0
    6.1712    6.6833    0.0000 C   0  0
    5.4555    6.2732    0.0000 C   0  0
   20.5455    6.7392    0.0000 C   0  0
   21.3039    6.3014    0.0000 C   0  0
   22.0624    6.7392    0.0000 C   0  0  2  0  0  0
   22.8208    6.3014    0.0000 N   0  3
   22.8208    5.4917    0.0000 C   0  0
   23.4119    6.8926    0.0000 C   0  0
   23.6746    6.0726    0.0000 C   0  0
   22.4832    7.4683    0.0000 C   0  0
   23.3063    7.4683    0.0000 O   0  0
   22.0716    8.1811    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 10 11  2  0
 10 12  1  0
 10  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  9 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 45 50  1  1
 50 51  2  0
 50 52  1  0
M  CHG  1  46   1
M  STY  1   1 SUP
M  SAL   1  3  50  51  52
M  SBL   1  1  49
M  SMT   1 COOH
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000121

> <Synonyms>
LMGL00000121

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000121

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COCC[C@@H](C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22659

> <Molecular_Formula>
C44H82NO7

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
736.609678

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.9760    6.8058    0.0000 C   0  0
   19.3189    7.1841    0.0000 C   0  0
   18.6614    6.8058    0.0000 O   0  0
   18.0042    7.1841    0.0000 C   0  0
   18.0042    7.9440    0.0000 O   0  0
   19.5961    6.1486    0.0000 O   0  0
   17.3469    6.8058    0.0000 C   0  0
   20.6335    7.1853    0.0000 C   0  0
   18.9075    5.7601    0.0000 C   0  0
   18.9075    5.0000    0.0000 O   0  0
   18.2504    6.1399    0.0000 C   0  0
   17.5875    5.7601    0.0000 C   0  0
   16.9250    6.1398    0.0000 C   0  0
   16.2625    5.7601    0.0000 C   0  0
   15.6000    6.1398    0.0000 C   0  0
   14.9375    5.7601    0.0000 C   0  0
   14.2750    6.1398    0.0000 C   0  0
   13.6125    5.7601    0.0000 C   0  0
   12.9500    6.1398    0.0000 C   0  0
   12.2875    6.1398    0.0000 C   0  0
   11.6251    5.7601    0.0000 C   0  0
   10.9625    6.1398    0.0000 C   0  0
   10.3000    6.1398    0.0000 C   0  0
    9.6375    5.7601    0.0000 C   0  0
    8.9751    6.1398    0.0000 C   0  0
    8.3126    6.1398    0.0000 C   0  0
    7.6501    5.7601    0.0000 C   0  0
    6.9875    6.1398    0.0000 C   0  0
    6.3250    6.1398    0.0000 C   0  0
    5.6626    5.7601    0.0000 C   0  0
    5.0000    6.1398    0.0000 C   0  0
   16.6848    7.1853    0.0000 C   0  0
   16.0224    6.8058    0.0000 C   0  0
   15.3598    7.1853    0.0000 C   0  0
   14.6974    6.8058    0.0000 C   0  0
   14.0348    7.1853    0.0000 C   0  0
   13.3724    6.8058    0.0000 C   0  0
   12.7098    7.1853    0.0000 C   0  0
   12.0473    7.1853    0.0000 C   0  0
   11.3849    6.8058    0.0000 C   0  0
   10.7224    7.1853    0.0000 C   0  0
   10.0599    7.1853    0.0000 C   0  0
    9.3974    6.8058    0.0000 C   0  0
    8.7348    7.1853    0.0000 C   0  0
    8.0724    6.8058    0.0000 C   0  0
    7.4099    7.1853    0.0000 C   0  0
    6.7474    6.8058    0.0000 C   0  0
   21.3260    6.7855    0.0000 O   0  0
   22.0185    7.1853    0.0000 C   0  0
   22.7110    6.7855    0.0000 C   0  0
   23.4035    7.1853    0.0000 C   0  0
   24.0960    6.7855    0.0000 N   0  3
   24.0960    6.0843    0.0000 C   0  0
   24.6792    7.3687    0.0000 C   0  0
   25.0000    6.5433    0.0000 C   0  0
   22.3262    6.1189    0.0000 C   0  0
   22.7071    5.4592    0.0000 O   0  0
   21.5643    6.1189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9 10  2  0
  9 11  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  8 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 50 56  1  0
 56 57  2  0
 56 58  1  0
M  CHG  1  52   1
M  STY  1   1 SUP
M  SAL   1  3  56  57  58
M  SBL   1  1  55
M  SMT   1 ^COOH
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000122

> <Synonyms>
LMGL00000122

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000122

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COCC(C[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22660

> <Molecular_Formula>
C50H86NO7

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
812.640978

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
   18.7110    6.8635    0.0000 O   0  0
   18.0294    7.2560    0.0000 C   0  0
   17.3476    6.8635    0.0000 C   0  0  2  0  0  0
   16.6662    7.2560    0.0000 C   0  0
   15.9844    6.8635    0.0000 O   0  0
   16.9537    6.1818    0.0000 O   0  0
   16.2723    5.7880    0.0000 C   0  0
   16.2723    5.0000    0.0000 O   0  0
   15.5907    6.1818    0.0000 C   0  0
   14.9044    5.7880    0.0000 C   0  0
   14.2178    6.1818    0.0000 C   0  0
   13.5313    5.7880    0.0000 C   0  0
   12.8448    6.1818    0.0000 C   0  0
   12.1582    5.7880    0.0000 C   0  0
   11.4717    6.1818    0.0000 C   0  0
   10.7851    5.7880    0.0000 C   0  0
   10.0985    6.1818    0.0000 C   0  0
    9.4119    5.7880    0.0000 C   0  0
    8.7255    6.1818    0.0000 C   0  0
    8.0389    5.7880    0.0000 C   0  0
    7.3524    6.1818    0.0000 C   0  0
    6.6659    5.7880    0.0000 C   0  0
   15.2982    7.2560    0.0000 C   0  0
   14.6117    6.8635    0.0000 C   0  0
   13.9251    7.2560    0.0000 C   0  0
   13.2386    6.8635    0.0000 C   0  0
   12.5520    7.2560    0.0000 C   0  0
   11.8654    6.8635    0.0000 C   0  0
   11.1788    7.2560    0.0000 C   0  0
   10.4924    6.8635    0.0000 C   0  0
    9.8058    7.2560    0.0000 C   0  0
    9.1193    6.8635    0.0000 C   0  0
    8.4328    7.2560    0.0000 C   0  0
    7.7462    6.8635    0.0000 C   0  0
    7.0596    7.2560    0.0000 C   0  0
    6.3731    6.8635    0.0000 C   0  0
    5.6865    7.2560    0.0000 C   0  0
    5.0000    6.8635    0.0000 C   0  0
   10.7851    5.1064    0.0000 C   0  0
    9.1193    6.1426    0.0000 C   0  0
   19.2483    5.8050    0.0000 C   0  0
   21.5856    5.6112    0.0000 O   0  0
   19.2483    5.1805    0.0000 O   0  0
   21.5856    6.3472    0.0000 C   0  0  2  0  0  0
   18.6982    6.3472    0.0000 C   0  0  2  0  0  0
   21.0317    5.8050    0.0000 C   0  0  2  0  0  0
   20.1429    6.7368    0.0000 C   0  0
   20.1429    7.3339    0.0000 O   0  0
   21.0317    6.8325    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 16 39  1  0
 32 40  1  0
 46 41  1  1
 45 41  1  1
 44 46  1  1
 44 42  1  0
 41 43  1  0
 47 44  1  0
 45 47  1  0
 47 48  1  0
  1 45  1  0
 46 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000123

> <Synonyms>
LMGL00000123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000123

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCOC[C@@H](CO[C@H]1C(O)[C@H](O)[C@H](O)C1O)OC(=O)CCCCCCCC(C)CCCCCC

> <MMDid>
22661

> <Molecular_Formula>
C41H80O8

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.58532

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    6.7998    8.3796    0.0000 C   0  0
    7.4526    8.7565    0.0000 C   0  0
    8.1054    8.3796    0.0000 C   0  0
    8.7582    8.7565    0.0000 C   0  0
    9.4110    8.3796    0.0000 C   0  0
   10.0638    8.7565    0.0000 C   0  0
   10.7166    8.3796    0.0000 C   0  0
   11.3694    8.7565    0.0000 C   0  0
   12.0222    8.3796    0.0000 C   0  0
   12.6750    8.7565    0.0000 C   0  0
   13.3277    8.3796    0.0000 C   0  0
   13.9805    8.7565    0.0000 C   0  0
   14.6333    8.3796    0.0000 C   0  0
   15.2861    8.7565    0.0000 C   0  0
   15.9389    8.3796    0.0000 C   0  0
    8.1054    7.6267    0.0000 C   0  0
   10.7166    7.6267    0.0000 C   0  0
   12.0222    7.6267    0.0000 C   0  0
   12.6750    9.5093    0.0000 C   0  0
   15.2861    9.5093    0.0000 C   0  0
    6.8155    6.5325    0.0000 C   0  0
    7.4683    6.1556    0.0000 C   0  0
    8.1211    6.5325    0.0000 C   0  0
    8.7739    6.1556    0.0000 C   0  0
    9.4267    6.5325    0.0000 C   0  0
   10.0795    6.1556    0.0000 C   0  0
   10.7322    6.5325    0.0000 C   0  0
   11.3850    6.1556    0.0000 C   0  0
   12.0378    6.5325    0.0000 C   0  0
   12.6906    6.1556    0.0000 C   0  0
   13.3435    6.5325    0.0000 C   0  0
   13.9962    6.1556    0.0000 C   0  0
   14.6490    6.5325    0.0000 C   0  0
   15.3018    6.1556    0.0000 C   0  0
   15.9546    6.5325    0.0000 C   0  0
    8.1211    7.2853    0.0000 C   0  0
   10.7322    7.2853    0.0000 C   0  0
   12.0378    7.2853    0.0000 C   0  0
   12.6906    5.4027    0.0000 C   0  0
   15.3018    5.4027    0.0000 C   0  0
    6.0460    8.3796    0.0000 O   0  0
    6.0617    6.5325    0.0000 O   0  0
    5.0196    7.7427    0.0000 C   0  0
    5.0000    5.9209    0.0000 C   0  0
    5.3331    6.7240    0.0000 C   0  0
    5.6075    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
  7 17  1  0
  9 18  1  0
 17 18  1  0
 10 19  1  0
 14 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 23 36  1  0
 27 37  1  0
 29 38  1  0
 37 38  1  0
 30 39  1  0
 34 40  1  0
  1 41  1  0
 21 42  1  0
 15 35  1  0
 45 43  1  0
 41 43  1  0
 42 45  1  0
 44 45  1  0
 44 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000124

> <Synonyms>
LMGL00000124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000124

> <Canonical_Smiles>
CC1CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C3CCC(CCCC(C)CCOC(CO)COCC1)C3

> <MMDid>
22662

> <Molecular_Formula>
C43H82O3

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.626395

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8722    6.9526    0.0000 C   0  0  2  0  0  0
   17.1615    7.3618    0.0000 C   0  0
   16.4506    6.9526    0.0000 O   0  0
   15.7399    7.3618    0.0000 C   0  0
   15.7399    8.1833    0.0000 O   0  0
   15.0292    6.9526    0.0000 C   0  0
   18.5832    7.3631    0.0000 C   0  0
   14.3133    7.3629    0.0000 C   0  0
   13.5967    6.9529    0.0000 C   0  0
   12.8804    7.3629    0.0000 C   0  0
   12.1640    6.9529    0.0000 C   0  0
   11.4477    7.3629    0.0000 C   0  0
   10.7313    6.9529    0.0000 C   0  0
   10.0148    7.3629    0.0000 C   0  0
    9.2985    6.9529    0.0000 C   0  0
    8.5820    7.3629    0.0000 C   0  0
    7.8657    6.9529    0.0000 C   0  0
    7.1492    7.3629    0.0000 C   0  0
    6.4328    6.9529    0.0000 C   0  0
    5.7164    7.3629    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
   20.7268    6.9526    0.0000 C   0  0
   20.0103    7.3626    0.0000 C   0  0
   19.2940    6.9526    0.0000 O   0  0
   21.4431    7.3626    0.0000 C   0  0
   22.1578    6.9498    0.0000 N   0  3
   22.8726    7.3626    0.0000 C   0  0
   22.1578    6.1245    0.0000 C   0  0
   22.8726    6.5370    0.0000 C   0  0
   21.4447    8.1877    0.0000 C   0  0
   22.1602    8.5989    0.0000 O   0  5
   20.7309    8.6017    0.0000 O   0  0
   17.4614    6.2419    0.0000 O   0  0
   16.7169    5.8218    0.0000 C   0  0
   16.7169    5.0000    0.0000 O   0  0
   16.0062    6.2324    0.0000 C   0  0
   15.2894    5.8216    0.0000 C   0  0
   14.5731    6.2325    0.0000 C   0  0
   13.8568    5.8216    0.0000 C   0  0
   13.1404    6.2325    0.0000 C   0  0
   12.4240    5.8216    0.0000 C   0  0
   11.7077    6.2325    0.0000 C   0  0
   10.9913    5.8216    0.0000 C   0  0
   10.2749    6.2315    0.0000 C   0  0
    9.5586    5.8216    0.0000 C   0  0
    8.8422    6.2315    0.0000 C   0  0
    8.1260    5.8216    0.0000 C   0  0
    7.4095    6.2315    0.0000 C   0  0
    6.6931    5.8216    0.0000 C   0  0
    5.9767    6.2315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1 33  1  6
  7  1  1  0
 24  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 25 22  1  0
 22 23  1  0
 23 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 34 35  2  0
 34 36  1  0
 34 33  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  26   1  31  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000125

> <Synonyms>
LMGL00000125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000125

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22663

> <Molecular_Formula>
C42H81NO7

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.601304

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3950    6.9624    0.0000 C   0  0  2  0  0  0
   17.6806    7.3736    0.0000 C   0  0
   16.9662    6.9624    0.0000 O   0  0
   16.2520    7.3736    0.0000 C   0  0
   16.2520    8.1993    0.0000 O   0  0
   15.5376    6.9624    0.0000 C   0  0
   19.1094    7.3749    0.0000 C   0  0
   14.8182    7.3747    0.0000 C   0  0
   14.0980    6.9627    0.0000 C   0  0
   13.3780    7.3747    0.0000 C   0  0
   12.6581    6.9627    0.0000 C   0  0
   11.9381    7.3747    0.0000 C   0  0
   11.2182    6.9627    0.0000 C   0  0
   10.4982    7.3747    0.0000 C   0  0
    9.7782    6.9627    0.0000 C   0  0
    9.0582    7.3747    0.0000 C   0  0
    8.3381    6.9627    0.0000 C   0  0
    7.6181    7.3747    0.0000 C   0  0
    6.8981    6.9627    0.0000 C   0  0
    6.1781    7.3747    0.0000 C   0  0
    5.4582    6.9627    0.0000 C   0  0
   21.2638    6.9624    0.0000 C   0  0
   20.5438    7.3744    0.0000 C   0  0
   19.8239    6.9624    0.0000 O   0  0
   21.9838    7.3744    0.0000 C   0  0
   22.7021    6.9596    0.0000 N   0  3
   23.4204    7.3744    0.0000 C   0  0
   22.7021    6.1301    0.0000 C   0  0
   23.4204    6.5447    0.0000 C   0  0
   21.9854    8.2037    0.0000 C   0  0
   22.7044    8.6169    0.0000 O   0  5
   21.2681    8.6197    0.0000 O   0  0
   17.9820    6.2481    0.0000 O   0  0
   17.2338    5.8260    0.0000 C   0  0
   17.2338    5.0000    0.0000 O   0  0
   16.5195    6.2386    0.0000 C   0  0
   15.7993    5.8258    0.0000 C   0  0
   15.0793    6.2387    0.0000 C   0  0
   14.3593    5.8258    0.0000 C   0  0
   13.6394    6.2387    0.0000 C   0  0
   12.9194    5.8258    0.0000 C   0  0
   12.1994    6.2387    0.0000 C   0  0
   11.4796    5.8258    0.0000 C   0  0
   10.7596    5.8258    0.0000 C   0  0
   10.0396    6.2387    0.0000 C   0  0
    9.3197    5.8258    0.0000 C   0  0
    8.5997    5.8258    0.0000 C   0  0
    7.8797    6.2387    0.0000 C   0  0
    7.1599    5.8258    0.0000 C   0  0
    6.4399    6.2387    0.0000 C   0  0
    5.7199    5.8258    0.0000 C   0  0
    5.0000    6.2387    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1 33  1  6
  7  1  1  0
 24  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 25 22  1  0
 22 23  1  0
 23 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 34 35  2  0
 34 36  1  0
 34 33  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  26   1  31  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000126

> <Synonyms>
LMGL00000126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000126

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22664

> <Molecular_Formula>
C44H81NO7

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.601304

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.3766    6.8053    0.0000 C   0  0  1  0  0  0
   19.7195    7.1837    0.0000 C   0  0
   19.0623    6.8053    0.0000 O   0  0
   18.4052    7.1837    0.0000 C   0  0
   18.4052    7.9432    0.0000 O   0  0
   19.9968    6.1483    0.0000 O   0  0
   17.7480    6.8053    0.0000 C   0  0
   21.0339    7.1849    0.0000 C   0  0
   19.3084    5.7598    0.0000 C   0  0
   19.3084    5.0000    0.0000 O   0  0
   18.6512    6.1395    0.0000 C   0  0
   17.9886    5.7596    0.0000 C   0  0
   17.3262    6.1396    0.0000 C   0  0
   16.6637    5.7596    0.0000 C   0  0
   16.0014    6.1396    0.0000 C   0  0
   15.3390    5.7596    0.0000 C   0  0
   14.6766    6.1396    0.0000 C   0  0
   17.0861    7.1847    0.0000 C   0  0
   16.4235    6.8056    0.0000 C   0  0
   15.7612    7.1847    0.0000 C   0  0
   15.0989    6.8056    0.0000 C   0  0
   14.4365    7.1847    0.0000 C   0  0
   13.7742    6.8056    0.0000 C   0  0
   23.0159    6.8053    0.0000 C   0  0
   22.3536    7.1844    0.0000 C   0  0
   21.6912    6.8053    0.0000 O   0  0
   23.6783    7.1844    0.0000 C   0  0
   24.3391    6.8028    0.0000 N   0  3
   25.0000    7.1844    0.0000 C   0  0
   24.3391    6.0397    0.0000 C   0  0
   25.0000    6.4211    0.0000 C   0  0
   13.1118    7.1847    0.0000 C   0  0
   12.3487    7.1847    0.0000 C   0  0
   11.6863    6.8056    0.0000 C   0  0
   11.0238    7.1847    0.0000 C   0  0
   10.3614    6.8056    0.0000 C   0  0
    9.6990    7.1847    0.0000 C   0  0
    9.0366    6.8056    0.0000 C   0  0
    8.3742    7.1847    0.0000 C   0  0
   14.0143    5.7596    0.0000 C   0  0
   13.3518    6.1386    0.0000 C   0  0
   12.5887    6.1386    0.0000 C   0  0
   11.9263    5.7596    0.0000 C   0  0
   11.2639    6.1386    0.0000 C   0  0
   10.5008    6.1386    0.0000 C   0  0
    9.8384    5.7596    0.0000 C   0  0
    9.1759    6.1386    0.0000 C   0  0
    8.4128    6.1386    0.0000 C   0  0
    7.7504    5.7596    0.0000 C   0  0
    7.0880    6.1386    0.0000 C   0  0
    6.3249    6.1386    0.0000 C   0  0
   23.0159    6.0424    0.0000 C   0  0
   22.3552    5.6610    0.0000 O   0  0
   23.6767    5.6610    0.0000 O   0  5
    5.6625    5.7596    0.0000 C   0  0
    5.0000    6.1386    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
 26  8  1  0
  9 10  2  0
  9 11  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 40  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 32  1  0
 27 24  1  0
 24 25  1  0
 25 26  1  0
 28 27  1  0
 29 28  1  0
 28 30  1  0
 28 31  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 55  1  0
 24 52  1  0
 52 53  2  0
 52 54  1  0
 55 56  1  0
M  CHG  2  28   1  54  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL00000127

> <Synonyms>
LMGL00000127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL00000127

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COCC(C[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22665

> <Molecular_Formula>
C48H83NO7

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.616954

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   20.0408    5.7124    0.0000 O   0  0
   19.3287    6.1223    0.0000 C   0  0
   18.6162    5.7124    0.0000 C   0  0
   17.9041    6.1223    0.0000 C   0  0
   17.1917    5.7124    0.0000 O   0  0
   16.4796    6.1223    0.0000 C   0  0
   16.4796    6.9455    0.0000 O   0  0
   18.2046    5.0000    0.0000 O   0  0
   15.7673    5.7124    0.0000 C   0  0
   15.0498    6.1224    0.0000 C   0  0
   14.3319    5.7124    0.0000 C   0  0
   13.6141    6.1224    0.0000 C   0  0
   12.8962    5.7124    0.0000 C   0  0
   12.1784    6.1224    0.0000 C   0  0
   11.4606    5.7124    0.0000 C   0  0
   10.7427    6.1224    0.0000 C   0  0
   10.0249    5.7124    0.0000 C   0  0
    9.3070    6.1224    0.0000 C   0  0
    8.5892    5.7124    0.0000 C   0  0
    7.8714    6.1224    0.0000 C   0  0
    7.1535    5.7124    0.0000 C   0  0
    6.4357    6.1224    0.0000 C   0  0
    5.7178    5.7124    0.0000 C   0  0
    5.0000    6.1224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01010002

> <Synonyms>
LMGL01010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01010002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <MMDid>
22666

> <Molecular_Formula>
C20H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.29266

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7574    5.7123    0.0000 O   0  0
   20.0453    6.1222    0.0000 C   0  0
   19.3329    5.7123    0.0000 C   0  0
   18.6208    6.1222    0.0000 C   0  0
   17.9085    5.7123    0.0000 O   0  0
   17.1964    6.1222    0.0000 C   0  0
   17.1964    6.9454    0.0000 O   0  0
   18.9213    5.0000    0.0000 O   0  0
   16.4842    5.7123    0.0000 C   0  0
   15.7667    6.1223    0.0000 C   0  0
   15.0489    5.7123    0.0000 C   0  0
   14.3311    6.1223    0.0000 C   0  0
   13.6134    5.7123    0.0000 C   0  0
   12.8956    6.1223    0.0000 C   0  0
   12.1778    5.7123    0.0000 C   0  0
   11.4600    6.1223    0.0000 C   0  0
   10.7422    5.7123    0.0000 C   0  0
   10.0245    6.1223    0.0000 C   0  0
    9.3067    5.7123    0.0000 C   0  0
    8.5889    6.1223    0.0000 C   0  0
    7.8711    5.7123    0.0000 C   0  0
    7.1533    6.1223    0.0000 C   0  0
    6.4356    5.7123    0.0000 C   0  0
    5.7178    6.1223    0.0000 C   0  0
    5.0000    5.7123    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps
KEGG_Drug

> <Source_Id>
LMGL01010003
D01947

> <Synonyms>
LMGL01010003
Glyceryl monostearate (JP15/NF)

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGL01010003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <MMDid>
22667

> <Molecular_Formula>
C21H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.30831

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.7574    5.7123    0.0000 O   0  0
   20.0453    6.1222    0.0000 C   0  0
   19.3329    5.7123    0.0000 C   0  0
   18.6208    6.1222    0.0000 C   0  0
   17.9085    5.7123    0.0000 O   0  0
   17.1964    6.1222    0.0000 C   0  0
   17.1964    6.9454    0.0000 O   0  0
   18.9213    5.0000    0.0000 O   0  0
   16.4842    5.7123    0.0000 C   0  0
   15.7667    6.1223    0.0000 C   0  0
   15.0489    5.7123    0.0000 C   0  0
   14.3311    6.1223    0.0000 C   0  0
   13.6134    5.7123    0.0000 C   0  0
   12.8956    6.1223    0.0000 C   0  0
   12.1778    5.7123    0.0000 C   0  0
   11.4600    6.1223    0.0000 C   0  0
   10.7422    5.7123    0.0000 C   0  0
   10.0245    6.1223    0.0000 C   0  0
    9.3067    5.7123    0.0000 C   0  0
    8.5889    6.1223    0.0000 C   0  0
    7.8711    5.7123    0.0000 C   0  0
    7.1533    6.1223    0.0000 C   0  0
    6.4356    5.7123    0.0000 C   0  0
    5.7178    6.1223    0.0000 C   0  0
    5.0000    5.7123    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01010004

> <Synonyms>
LMGL01010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01010004

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC(=O)OCC(O)CO

> <MMDid>
22668

> <Molecular_Formula>
C21H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.29266

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.8410    5.7161    0.0000 O   0  0
   20.1251    6.1282    0.0000 C   0  0
   19.4089    5.7161    0.0000 C   0  0
   18.6931    6.1282    0.0000 C   0  0
   17.9770    5.7161    0.0000 O   0  0
   17.2611    6.1282    0.0000 C   0  0
   17.2611    6.9557    0.0000 O   0  0
   18.9951    5.0000    0.0000 O   0  0
   16.5451    5.7161    0.0000 C   0  0
   15.8238    6.1283    0.0000 C   0  0
   15.1022    5.7161    0.0000 C   0  0
   14.3807    6.1283    0.0000 C   0  0
   13.6591    5.7161    0.0000 C   0  0
   12.9375    6.1283    0.0000 C   0  0
   12.2159    5.7161    0.0000 C   0  0
   11.4943    6.1283    0.0000 C   0  0
   10.7727    6.1283    0.0000 C   0  0
   10.0511    5.7161    0.0000 C   0  0
    9.3295    6.1283    0.0000 C   0  0
    8.6079    5.7161    0.0000 C   0  0
    7.8864    6.1283    0.0000 C   0  0
    7.1648    5.7161    0.0000 C   0  0
    6.4432    6.1283    0.0000 C   0  0
    5.7216    5.7161    0.0000 C   0  0
    5.0000    6.1283    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01010005

> <Synonyms>
LMGL01010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01010005

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO

> <MMDid>
22669

> <Molecular_Formula>
C21H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.29266

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   20.9255    5.7199    0.0000 O   0  0
   20.2058    6.1342    0.0000 C   0  0
   19.4858    5.7199    0.0000 C   0  0
   18.7661    6.1342    0.0000 C   0  0
   18.0462    5.7199    0.0000 O   0  0
   17.3265    6.1342    0.0000 C   0  0
   17.3265    6.9661    0.0000 O   0  0
   19.0698    5.0000    0.0000 O   0  0
   16.6067    5.7199    0.0000 C   0  0
   15.8816    6.1343    0.0000 C   0  0
   15.1561    5.7199    0.0000 C   0  0
   14.4307    6.1343    0.0000 C   0  0
   13.7053    5.7199    0.0000 C   0  0
   12.9798    6.1343    0.0000 C   0  0
   12.2544    5.7199    0.0000 C   0  0
   11.5289    6.1343    0.0000 C   0  0
   10.8035    6.1343    0.0000 C   0  0
   10.0781    5.7199    0.0000 C   0  0
    9.3526    6.1343    0.0000 C   0  0
    8.6272    6.1343    0.0000 C   0  0
    7.9018    5.7199    0.0000 C   0  0
    7.1763    6.1343    0.0000 C   0  0
    6.4509    5.7199    0.0000 C   0  0
    5.7254    6.1343    0.0000 C   0  0
    5.0000    5.7199    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01010006

> <Synonyms>
LMGL01010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01010006

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO

> <MMDid>
22670

> <Molecular_Formula>
C21H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.27701

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   22.1904    5.7122    0.0000 O   0  0
   21.4784    6.1221    0.0000 C   0  0
   20.7661    5.7122    0.0000 C   0  0
   20.0541    6.1221    0.0000 C   0  0
   19.3419    5.7122    0.0000 O   0  0
   18.6299    6.1221    0.0000 C   0  0
   18.6299    6.9451    0.0000 O   0  0
   20.3546    5.0000    0.0000 O   0  0
   17.9178    5.7122    0.0000 C   0  0
   17.2005    6.1222    0.0000 C   0  0
   16.4828    5.7122    0.0000 C   0  0
   15.7651    6.1222    0.0000 C   0  0
   15.0474    5.7122    0.0000 C   0  0
   14.3298    6.1222    0.0000 C   0  0
   13.6121    5.7122    0.0000 C   0  0
   12.8944    6.1222    0.0000 C   0  0
   12.1767    5.7122    0.0000 C   0  0
   11.4591    6.1222    0.0000 C   0  0
   10.7414    5.7122    0.0000 C   0  0
   10.0237    6.1222    0.0000 C   0  0
    9.3060    5.7122    0.0000 C   0  0
    8.5884    6.1222    0.0000 C   0  0
    7.8707    5.7122    0.0000 C   0  0
    7.1530    6.1222    0.0000 C   0  0
    6.4353    5.7122    0.0000 C   0  0
    5.7177    6.1222    0.0000 C   0  0
    5.0000    5.7122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01010007

> <Synonyms>
LMGL01010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01010007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <MMDid>
22671

> <Molecular_Formula>
C23H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.33961

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   19.3251    5.7124    0.0000 O   0  0
   18.6129    6.1224    0.0000 C   0  0
   17.9003    5.7124    0.0000 C   0  0  1  0  0  0
   17.1880    6.1224    0.0000 C   0  0
   16.4756    5.7124    0.0000 O   0  0
   15.7633    6.1224    0.0000 C   0  0
   15.7633    6.9458    0.0000 O   0  0
   17.4886    5.0000    0.0000 O   0  0
   15.0510    5.7124    0.0000 C   0  0
   14.3333    6.1224    0.0000 C   0  0
   13.6154    5.7124    0.0000 C   0  0
   12.8974    6.1224    0.0000 C   0  0
   12.1795    5.7124    0.0000 C   0  0
   11.4615    6.1224    0.0000 C   0  0
   10.7436    5.7124    0.0000 C   0  0
   10.0256    6.1224    0.0000 C   0  0
    9.3077    5.7124    0.0000 C   0  0
    8.5897    6.1224    0.0000 C   0  0
    7.8718    5.7124    0.0000 C   0  0
    7.1538    6.1224    0.0000 C   0  0
    6.4359    5.7124    0.0000 C   0  0
    5.7179    6.1224    0.0000 C   0  0
    5.0000    5.7124    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01010009

> <Synonyms>
LMGL01010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01010009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO

> <MMDid>
22672

> <Molecular_Formula>
C19H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.27701

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
   15.7653    7.3658    0.0000 C   0  0  2  0  0  0
   15.0536    7.7754    0.0000 C   0  0
   14.3418    7.3658    0.0000 O   0  0
   16.4770    7.7768    0.0000 C   0  0
   17.1888    7.3658    0.0000 O   0  0
    8.9128    5.4147    0.0000 C   0  0
    8.1975    6.6542    0.0000 C   0  0
    7.4792    6.2410    0.0000 C   0  0
    7.4792    5.4147    0.0000 C   0  0
    8.1975    5.0000    0.0000 C   0  0
    6.6527    6.2410    0.0000 C   0  0
    6.6527    5.4147    0.0000 C   0  0
    5.8264    6.2410    0.0000 C   0  0
    5.8264    5.4147    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
    5.0000    5.4147    0.0000 C   0  0
    8.9128    6.2410    0.0000 C   0  0
    9.6285    6.6542    0.0000 C   0  0
   10.3443    6.2410    0.0000 C   0  0
   11.0599    6.6542    0.0000 C   0  0
   11.7756    6.2410    0.0000 C   0  0
   12.4912    6.6542    0.0000 C   0  0
   13.2069    6.2410    0.0000 C   0  0
   13.9225    6.6542    0.0000 C   0  0
   14.6382    6.2410    0.0000 C   0  0
   15.3540    6.6542    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1 26  1  6
  4  1  1  0
  5  4  1  0
  6 17  1  0
 17  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL01020026

> <Synonyms>
LMGL01020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL01020026

> <Canonical_Smiles>
OCC(CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22673

> <Molecular_Formula>
C23H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.297745

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   19.3117    6.9458    0.0000 O   0  0
   18.6001    7.3555    0.0000 C   0  0
   17.8882    6.9458    0.0000 C   0  0
   17.1766    7.3555    0.0000 C   0  0
   16.4648    6.9458    0.0000 O   0  0
   15.7532    7.3555    0.0000 C   0  0
   15.7532    8.1781    0.0000 O   0  0
   17.4768    6.2340    0.0000 O   0  0
   16.7653    5.8228    0.0000 C   0  0
   16.7653    5.0000    0.0000 O   0  0
   16.0537    6.2340    0.0000 C   0  0
   15.0415    6.9458    0.0000 C   0  0
   15.3367    5.8228    0.0000 C   0  0
   14.6194    6.2340    0.0000 C   0  0
   13.9021    5.8228    0.0000 C   0  0
   13.1849    6.2340    0.0000 C   0  0
   12.4676    5.8228    0.0000 C   0  0
   11.7503    6.2340    0.0000 C   0  0
   11.0331    5.8228    0.0000 C   0  0
   10.3158    6.2340    0.0000 C   0  0
    9.5985    5.8228    0.0000 C   0  0
    8.8812    6.2340    0.0000 C   0  0
    8.1640    5.8228    0.0000 C   0  0
    7.4467    6.2340    0.0000 C   0  0
    6.7294    5.8228    0.0000 C   0  0
    6.0122    6.2340    0.0000 C   0  0
   14.3245    7.3555    0.0000 C   0  0
   13.6073    6.9458    0.0000 C   0  0
   12.8900    7.3555    0.0000 C   0  0
   12.1727    6.9458    0.0000 C   0  0
   11.4554    7.3555    0.0000 C   0  0
   10.7382    6.9458    0.0000 C   0  0
   10.0209    7.3555    0.0000 C   0  0
    9.3036    6.9458    0.0000 C   0  0
    8.5864    7.3555    0.0000 C   0  0
    7.8691    6.9458    0.0000 C   0  0
    7.1518    7.3555    0.0000 C   0  0
    6.4345    6.9458    0.0000 C   0  0
    5.7173    7.3555    0.0000 C   0  0
    5.0000    6.9458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010001

> <Synonyms>
LMGL02010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22674

> <Molecular_Formula>
C35H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.506675

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   20.7437    6.9455    0.0000 O   0  0
   20.0323    7.3552    0.0000 C   0  0
   19.3205    6.9455    0.0000 C   0  0
   18.6090    7.3552    0.0000 C   0  0
   17.8973    6.9455    0.0000 O   0  0
   17.1858    7.3552    0.0000 C   0  0
   17.1858    8.1776    0.0000 O   0  0
   18.9092    6.2338    0.0000 O   0  0
   18.1977    5.8226    0.0000 C   0  0
   18.1977    5.0000    0.0000 O   0  0
   17.4862    6.2338    0.0000 C   0  0
   16.4742    6.9455    0.0000 C   0  0
   16.7694    5.8226    0.0000 C   0  0
   16.0522    6.2338    0.0000 C   0  0
   15.3351    5.8226    0.0000 C   0  0
   14.6179    6.2338    0.0000 C   0  0
   13.9007    5.8226    0.0000 C   0  0
   13.1836    6.2338    0.0000 C   0  0
   12.4664    5.8226    0.0000 C   0  0
   11.7493    6.2338    0.0000 C   0  0
   11.0321    5.8226    0.0000 C   0  0
   10.3149    6.2338    0.0000 C   0  0
    9.5978    5.8226    0.0000 C   0  0
    8.8806    6.2338    0.0000 C   0  0
    8.1635    5.8226    0.0000 C   0  0
    7.4463    6.2338    0.0000 C   0  0
    6.7292    5.8226    0.0000 C   0  0
    6.0120    6.2338    0.0000 C   0  0
   15.7574    7.3552    0.0000 C   0  0
   15.0402    6.9455    0.0000 C   0  0
   14.3231    7.3552    0.0000 C   0  0
   13.6059    6.9455    0.0000 C   0  0
   12.8888    7.3552    0.0000 C   0  0
   12.1716    6.9455    0.0000 C   0  0
   11.4544    7.3552    0.0000 C   0  0
   10.7373    6.9455    0.0000 C   0  0
   10.0201    7.3552    0.0000 C   0  0
    9.3030    6.9455    0.0000 C   0  0
    8.5858    7.3552    0.0000 C   0  0
    7.8686    6.9455    0.0000 C   0  0
    7.1515    7.3552    0.0000 C   0  0
    6.4343    6.9455    0.0000 C   0  0
    5.7172    7.3552    0.0000 C   0  0
    5.0000    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010002

> <Synonyms>
LMGL02010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22675

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.7453    6.9457    0.0000 O   0  0
   20.0337    7.3554    0.0000 C   0  0
   19.3219    6.9457    0.0000 C   0  0  1  0  0  0
   18.6103    7.3554    0.0000 C   0  0
   17.8986    6.9457    0.0000 O   0  0
   17.1870    7.3554    0.0000 C   0  0
   17.1870    8.1779    0.0000 O   0  0
   18.9105    6.2339    0.0000 O   0  0
   18.1990    5.8227    0.0000 C   0  0
   18.1990    5.0000    0.0000 O   0  0
   17.4874    6.2339    0.0000 C   0  0
   16.4754    6.9457    0.0000 C   0  0
   16.7705    5.8227    0.0000 C   0  0
   16.0533    6.2339    0.0000 C   0  0
   15.3361    5.8227    0.0000 C   0  0
   14.6188    6.2339    0.0000 C   0  0
   13.9016    5.8227    0.0000 C   0  0
   13.1844    6.2339    0.0000 C   0  0
   12.4671    5.8227    0.0000 C   0  0
   11.7499    6.2339    0.0000 C   0  0
   11.0327    5.8227    0.0000 C   0  0
   10.3155    6.2339    0.0000 C   0  0
    9.5982    5.8227    0.0000 C   0  0
    8.8810    6.2339    0.0000 C   0  0
    8.1638    5.8227    0.0000 C   0  0
    7.4465    6.2339    0.0000 C   0  0
   15.7584    7.3554    0.0000 C   0  0
   15.0412    6.9457    0.0000 C   0  0
   14.3240    7.3554    0.0000 C   0  0
   13.6067    6.9457    0.0000 C   0  0
   12.8895    7.3554    0.0000 C   0  0
   12.1723    6.9457    0.0000 C   0  0
   11.4551    7.3554    0.0000 C   0  0
   10.7378    6.9457    0.0000 C   0  0
   10.0206    7.3554    0.0000 C   0  0
    9.3034    6.9457    0.0000 C   0  0
    8.5861    7.3554    0.0000 C   0  0
    7.8689    6.9457    0.0000 C   0  0
    7.1517    7.3554    0.0000 C   0  0
    6.4345    6.9457    0.0000 C   0  0
    5.7172    7.3554    0.0000 C   0  0
    5.0000    6.9457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010004

> <Synonyms>
LMGL02010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C\CCCCCC

> <MMDid>
22676

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   17.2565    6.8209    0.0000 O   0  0
   17.9710    7.2334    0.0000 C   0  0
   18.6855    6.8209    0.0000 C   0  0  2  0  0  0
   19.3999    7.2334    0.0000 C   0  0
   20.1144    6.8209    0.0000 O   0  0
   16.5421    7.2334    0.0000 C   0  0
   15.8276    6.8209    0.0000 C   0  0
   15.1131    7.2334    0.0000 C   0  0
   14.3986    6.8209    0.0000 C   0  0
   13.6842    7.2334    0.0000 C   0  0
   12.9697    6.8209    0.0000 C   0  0
   12.2552    7.2334    0.0000 C   0  0
   11.5408    6.8209    0.0000 C   0  0
   10.8263    7.2334    0.0000 C   0  0
   16.5421    8.0584    0.0000 O   0  0
   10.0013    7.2334    0.0000 C   0  0
    9.2868    6.8209    0.0000 C   0  0
    8.5723    7.2334    0.0000 C   0  0
    7.8579    6.8209    0.0000 C   0  0
    7.1434    7.2334    0.0000 C   0  0
    6.4289    6.8209    0.0000 C   0  0
    5.7145    7.2334    0.0000 C   0  0
    5.0000    6.8209    0.0000 C   0  0
   18.1021    6.2375    0.0000 O   0  0
   17.3876    5.8250    0.0000 C   0  0
   16.6732    6.2375    0.0000 C   0  0
   17.3876    5.0000    0.0000 O   0  0
   15.9587    5.8250    0.0000 C   0  0
   15.2442    6.2375    0.0000 C   0  0
   14.5297    5.8250    0.0000 C   0  0
   13.8153    6.2375    0.0000 C   0  0
   13.1008    5.8250    0.0000 C   0  0
   12.3863    6.2375    0.0000 C   0  0
   11.6719    5.8250    0.0000 C   0  0
   10.8469    5.8250    0.0000 C   0  0
   10.1324    6.2375    0.0000 C   0  0
    9.4179    5.8250    0.0000 C   0  0
    8.7035    6.2375    0.0000 C   0  0
    7.9890    5.8250    0.0000 C   0  0
    7.2745    6.2375    0.0000 C   0  0
    6.5600    5.8250    0.0000 C   0  0
    5.8456    6.2375    0.0000 C   0  0
    5.1311    5.8250    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  6 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
  3 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 26  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
M  ISO  1  43  13
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010007

> <Synonyms>
LMGL02010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010007

> <Canonical_Smiles>
[13CH3]CCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22677

> <Molecular_Formula>
C38H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.522325

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   19.3109    6.9457    0.0000 O   0  0
   18.5993    7.3554    0.0000 C   0  0
   17.8875    6.9457    0.0000 C   0  0  1  0  0  0
   17.1759    7.3554    0.0000 C   0  0
   16.4642    6.9457    0.0000 O   0  0
   15.7526    7.3554    0.0000 C   0  0
   15.7526    8.1779    0.0000 O   0  0
   17.4762    6.2339    0.0000 O   0  0
   16.7646    5.8227    0.0000 C   0  0
   16.7646    5.0000    0.0000 O   0  0
   16.0531    6.2339    0.0000 C   0  0
   15.0410    6.9457    0.0000 C   0  0
   15.3361    5.8227    0.0000 C   0  0
   14.6189    6.2339    0.0000 C   0  0
   13.9017    5.8227    0.0000 C   0  0
   13.1844    6.2339    0.0000 C   0  0
   12.4672    5.8227    0.0000 C   0  0
   11.7500    6.2339    0.0000 C   0  0
   11.0327    5.8227    0.0000 C   0  0
   10.3155    6.2339    0.0000 C   0  0
    9.5983    5.8227    0.0000 C   0  0
    8.8810    6.2339    0.0000 C   0  0
    8.1638    5.8227    0.0000 C   0  0
    7.4466    6.2339    0.0000 C   0  0
    6.7293    5.8227    0.0000 C   0  0
    6.0121    6.2339    0.0000 C   0  0
    5.2949    5.8227    0.0000 C   0  0
   14.3240    7.3554    0.0000 C   0  0
   13.6068    6.9457    0.0000 C   0  0
   12.8896    7.3554    0.0000 C   0  0
   12.1723    6.9457    0.0000 C   0  0
   11.4551    7.3554    0.0000 C   0  0
   10.7379    6.9457    0.0000 C   0  0
   10.0206    7.3554    0.0000 C   0  0
    9.3034    6.9457    0.0000 C   0  0
    8.5862    7.3554    0.0000 C   0  0
    7.8689    6.9457    0.0000 C   0  0
    7.1517    7.3554    0.0000 C   0  0
    6.4345    6.9457    0.0000 C   0  0
    5.7172    7.3554    0.0000 C   0  0
    5.0000    6.9457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010012

> <Synonyms>
LMGL02010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22678

> <Molecular_Formula>
C36H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.522325

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   19.3571    6.9520    0.0000 O   0  0
   18.6432    7.3630    0.0000 C   0  0
   17.9291    6.9520    0.0000 C   0  0  1  0  0  0
   17.2152    7.3630    0.0000 C   0  0
   16.5012    6.9520    0.0000 O   0  0
   15.7873    7.3630    0.0000 C   0  0
   15.7873    8.1882    0.0000 O   0  0
   17.5164    6.2379    0.0000 O   0  0
   16.8026    5.8254    0.0000 C   0  0
   16.8026    5.0000    0.0000 O   0  0
   16.0887    6.2379    0.0000 C   0  0
   15.0734    6.9520    0.0000 C   0  0
   15.3695    5.8254    0.0000 C   0  0
   14.6499    6.2379    0.0000 C   0  0
   13.9304    5.8254    0.0000 C   0  0
   13.2108    6.2379    0.0000 C   0  0
   12.4913    5.8254    0.0000 C   0  0
   11.7717    6.2379    0.0000 C   0  0
   11.0522    5.8254    0.0000 C   0  0
   10.3326    6.2379    0.0000 C   0  0
    9.6131    5.8254    0.0000 C   0  0
    8.8936    6.2379    0.0000 C   0  0
    8.1740    5.8254    0.0000 C   0  0
    7.4545    6.2379    0.0000 C   0  0
    6.7349    5.8254    0.0000 C   0  0
    6.0154    6.2379    0.0000 C   0  0
    5.2958    5.8254    0.0000 C   0  0
   14.3541    7.3630    0.0000 C   0  0
   13.6346    6.9520    0.0000 C   0  0
   12.9150    7.3630    0.0000 C   0  0
   12.1955    6.9520    0.0000 C   0  0
   11.4759    7.3630    0.0000 C   0  0
   10.7564    6.9520    0.0000 C   0  0
   10.0368    7.3630    0.0000 C   0  0
    9.3173    7.3630    0.0000 C   0  0
    8.5977    6.9520    0.0000 C   0  0
    7.8782    7.3630    0.0000 C   0  0
    7.1586    6.9520    0.0000 C   0  0
    6.4391    7.3630    0.0000 C   0  0
    5.7195    6.9520    0.0000 C   0  0
    5.0000    7.3630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010013

> <Synonyms>
LMGL02010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22679

> <Molecular_Formula>
C36H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.506675

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   19.3574    6.9520    0.0000 O   0  0
   18.6435    7.3631    0.0000 C   0  0
   17.9294    6.9520    0.0000 C   0  0  1  0  0  0
   17.2155    7.3631    0.0000 C   0  0
   16.5014    6.9520    0.0000 O   0  0
   15.7876    7.3631    0.0000 C   0  0
   15.7876    8.1883    0.0000 O   0  0
   17.5167    6.2379    0.0000 O   0  0
   16.8028    5.8254    0.0000 C   0  0
   16.8028    5.0000    0.0000 O   0  0
   16.0890    6.2379    0.0000 C   0  0
   15.0736    6.9520    0.0000 C   0  0
   15.3697    5.8254    0.0000 C   0  0
   14.6501    6.2379    0.0000 C   0  0
   13.9306    5.8254    0.0000 C   0  0
   13.2110    6.2379    0.0000 C   0  0
   12.4915    5.8254    0.0000 C   0  0
   11.7719    6.2379    0.0000 C   0  0
   11.0523    5.8254    0.0000 C   0  0
   10.3328    5.8254    0.0000 C   0  0
    9.6132    6.2379    0.0000 C   0  0
    8.8936    5.8254    0.0000 C   0  0
    8.1741    6.2379    0.0000 C   0  0
    7.4545    5.8254    0.0000 C   0  0
    6.7349    6.2379    0.0000 C   0  0
    6.0154    5.8254    0.0000 C   0  0
    5.2958    6.2379    0.0000 C   0  0
   14.3543    7.3631    0.0000 C   0  0
   13.6348    6.9520    0.0000 C   0  0
   12.9152    7.3631    0.0000 C   0  0
   12.1956    6.9520    0.0000 C   0  0
   11.4761    7.3631    0.0000 C   0  0
   10.7565    6.9520    0.0000 C   0  0
   10.0369    7.3631    0.0000 C   0  0
    9.3174    6.9520    0.0000 C   0  0
    8.5978    7.3631    0.0000 C   0  0
    7.8783    6.9520    0.0000 C   0  0
    7.1587    7.3631    0.0000 C   0  0
    6.4391    6.9520    0.0000 C   0  0
    5.7196    7.3631    0.0000 C   0  0
    5.0000    6.9520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010014

> <Synonyms>
LMGL02010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22680

> <Molecular_Formula>
C36H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.0277    6.9456    0.0000 O   0  0
   19.3162    7.3553    0.0000 C   0  0
   18.6043    6.9456    0.0000 C   0  0  1  0  0  0
   17.8928    7.3553    0.0000 C   0  0
   17.1811    6.9456    0.0000 O   0  0
   16.4695    7.3553    0.0000 C   0  0
   16.4695    8.1779    0.0000 O   0  0
   18.1930    6.2339    0.0000 O   0  0
   17.4815    5.8227    0.0000 C   0  0
   17.4815    5.0000    0.0000 O   0  0
   16.7700    6.2339    0.0000 C   0  0
   15.7579    6.9456    0.0000 C   0  0
   16.0530    5.8227    0.0000 C   0  0
   15.3358    6.2339    0.0000 C   0  0
   14.6186    5.8227    0.0000 C   0  0
   13.9014    6.2339    0.0000 C   0  0
   13.1842    5.8227    0.0000 C   0  0
   12.4670    6.2339    0.0000 C   0  0
   11.7498    5.8227    0.0000 C   0  0
   11.0326    6.2339    0.0000 C   0  0
   10.3153    5.8227    0.0000 C   0  0
    9.5981    6.2339    0.0000 C   0  0
    8.8809    5.8227    0.0000 C   0  0
    8.1637    6.2339    0.0000 C   0  0
    7.4465    5.8227    0.0000 C   0  0
    6.7293    6.2339    0.0000 C   0  0
    6.0121    5.8227    0.0000 C   0  0
   15.0410    7.3553    0.0000 C   0  0
   14.3238    6.9456    0.0000 C   0  0
   13.6066    7.3553    0.0000 C   0  0
   12.8893    6.9456    0.0000 C   0  0
   12.1721    7.3553    0.0000 C   0  0
   11.4549    6.9456    0.0000 C   0  0
   10.7377    7.3553    0.0000 C   0  0
   10.0205    6.9456    0.0000 C   0  0
    9.3033    7.3553    0.0000 C   0  0
    8.5861    6.9456    0.0000 C   0  0
    7.8689    7.3553    0.0000 C   0  0
    7.1516    6.9456    0.0000 C   0  0
    6.4344    7.3553    0.0000 C   0  0
    5.7172    6.9456    0.0000 C   0  0
    5.0000    7.3553    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010015

> <Synonyms>
LMGL02010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22681

> <Molecular_Formula>
C37H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.537975

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   19.4039    6.9583    0.0000 O   0  0
   18.6877    7.3707    0.0000 C   0  0
   17.9712    6.9583    0.0000 C   0  0  1  0  0  0
   17.2550    7.3707    0.0000 C   0  0
   16.5387    6.9583    0.0000 O   0  0
   15.8225    7.3707    0.0000 C   0  0
   15.8225    8.1986    0.0000 O   0  0
   17.5572    6.2420    0.0000 O   0  0
   16.8410    5.8281    0.0000 C   0  0
   16.8410    5.0000    0.0000 O   0  0
   16.1249    6.2420    0.0000 C   0  0
   15.1062    6.9583    0.0000 C   0  0
   15.4033    5.8281    0.0000 C   0  0
   14.6814    6.2420    0.0000 C   0  0
   13.9595    5.8281    0.0000 C   0  0
   13.2376    6.2420    0.0000 C   0  0
   12.5157    5.8281    0.0000 C   0  0
   11.7938    6.2420    0.0000 C   0  0
   11.0719    5.8281    0.0000 C   0  0
   10.3500    5.8281    0.0000 C   0  0
    9.6281    6.2420    0.0000 C   0  0
    8.9062    5.8281    0.0000 C   0  0
    8.1843    6.2420    0.0000 C   0  0
    7.4625    5.8281    0.0000 C   0  0
    6.7406    6.2420    0.0000 C   0  0
    6.0187    5.8281    0.0000 C   0  0
    5.2968    6.2420    0.0000 C   0  0
   14.3846    7.3707    0.0000 C   0  0
   13.6627    6.9583    0.0000 C   0  0
   12.9408    7.3707    0.0000 C   0  0
   12.2189    6.9583    0.0000 C   0  0
   11.4970    7.3707    0.0000 C   0  0
   10.7751    6.9583    0.0000 C   0  0
   10.0532    7.3707    0.0000 C   0  0
    9.3314    7.3707    0.0000 C   0  0
    8.6095    6.9583    0.0000 C   0  0
    7.8876    7.3707    0.0000 C   0  0
    7.1657    6.9583    0.0000 C   0  0
    6.4438    7.3707    0.0000 C   0  0
    5.7219    6.9583    0.0000 C   0  0
    5.0000    7.3707    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010016

> <Synonyms>
LMGL02010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010016

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22682

> <Molecular_Formula>
C36H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.491025

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   19.4042    6.9584    0.0000 O   0  0
   18.6880    7.3708    0.0000 C   0  0
   17.9715    6.9584    0.0000 C   0  0  1  0  0  0
   17.2553    7.3708    0.0000 C   0  0
   16.5389    6.9584    0.0000 O   0  0
   15.8227    7.3708    0.0000 C   0  0
   15.8227    8.1987    0.0000 O   0  0
   17.5575    6.2420    0.0000 O   0  0
   16.8413    5.8281    0.0000 C   0  0
   16.8413    5.0000    0.0000 O   0  0
   16.1251    6.2420    0.0000 C   0  0
   15.1064    6.9584    0.0000 C   0  0
   15.4035    5.8281    0.0000 C   0  0
   14.6816    6.2420    0.0000 C   0  0
   13.9597    5.8281    0.0000 C   0  0
   13.2378    6.2420    0.0000 C   0  0
   12.5159    5.8281    0.0000 C   0  0
   11.7940    6.2420    0.0000 C   0  0
   11.0721    5.8281    0.0000 C   0  0
   10.3501    5.8281    0.0000 C   0  0
    9.6282    6.2420    0.0000 C   0  0
    8.9063    5.8281    0.0000 C   0  0
    8.1844    5.8281    0.0000 C   0  0
    7.4625    6.2420    0.0000 C   0  0
    6.7406    5.8281    0.0000 C   0  0
    6.0187    6.2420    0.0000 C   0  0
    5.2968    5.8281    0.0000 C   0  0
   14.3848    7.3708    0.0000 C   0  0
   13.6629    6.9584    0.0000 C   0  0
   12.9410    7.3708    0.0000 C   0  0
   12.2191    6.9584    0.0000 C   0  0
   11.4972    7.3708    0.0000 C   0  0
   10.7753    6.9584    0.0000 C   0  0
   10.0534    7.3708    0.0000 C   0  0
    9.3315    6.9584    0.0000 C   0  0
    8.6095    7.3708    0.0000 C   0  0
    7.8876    6.9584    0.0000 C   0  0
    7.1657    7.3708    0.0000 C   0  0
    6.4438    6.9584    0.0000 C   0  0
    5.7219    7.3708    0.0000 C   0  0
    5.0000    6.9584    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010017

> <Synonyms>
LMGL02010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22683

> <Molecular_Formula>
C36H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.491025

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.0753    6.9518    0.0000 O   0  0
   19.3616    7.3628    0.0000 C   0  0
   18.6475    6.9518    0.0000 C   0  0  1  0  0  0
   17.9337    7.3628    0.0000 C   0  0
   17.2197    6.9518    0.0000 O   0  0
   16.5059    7.3628    0.0000 C   0  0
   16.5059    8.1879    0.0000 O   0  0
   18.2349    6.2378    0.0000 O   0  0
   17.5211    5.8253    0.0000 C   0  0
   17.5211    5.0000    0.0000 O   0  0
   16.8073    6.2378    0.0000 C   0  0
   15.7920    6.9518    0.0000 C   0  0
   16.0881    5.8253    0.0000 C   0  0
   15.3686    6.2378    0.0000 C   0  0
   14.6491    5.8253    0.0000 C   0  0
   13.9296    6.2378    0.0000 C   0  0
   13.2101    5.8253    0.0000 C   0  0
   12.4907    6.2378    0.0000 C   0  0
   11.7712    5.8253    0.0000 C   0  0
   11.0517    5.8253    0.0000 C   0  0
   10.3322    6.2378    0.0000 C   0  0
    9.6127    5.8253    0.0000 C   0  0
    8.8932    6.2378    0.0000 C   0  0
    8.1737    5.8253    0.0000 C   0  0
    7.4542    6.2378    0.0000 C   0  0
    6.7348    5.8253    0.0000 C   0  0
    6.0153    6.2378    0.0000 C   0  0
   15.0728    7.3628    0.0000 C   0  0
   14.3533    6.9518    0.0000 C   0  0
   13.6338    7.3628    0.0000 C   0  0
   12.9144    6.9518    0.0000 C   0  0
   12.1949    7.3628    0.0000 C   0  0
   11.4754    6.9518    0.0000 C   0  0
   10.7559    7.3628    0.0000 C   0  0
   10.0364    6.9518    0.0000 C   0  0
    9.3169    7.3628    0.0000 C   0  0
    8.5974    6.9518    0.0000 C   0  0
    7.8779    7.3628    0.0000 C   0  0
    7.1585    6.9518    0.0000 C   0  0
    6.4390    7.3628    0.0000 C   0  0
    5.7195    6.9518    0.0000 C   0  0
    5.0000    7.3628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010018

> <Synonyms>
LMGL02010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010018

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22684

> <Molecular_Formula>
C37H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.522325

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   19.4510    6.9647    0.0000 O   0  0
   18.7324    7.3785    0.0000 C   0  0
   18.0136    6.9647    0.0000 C   0  0  1  0  0  0
   17.2951    7.3785    0.0000 C   0  0
   16.5764    6.9647    0.0000 O   0  0
   15.8579    7.3785    0.0000 C   0  0
   15.8579    8.2090    0.0000 O   0  0
   17.5983    6.2460    0.0000 O   0  0
   16.8798    5.8308    0.0000 C   0  0
   16.8798    5.0000    0.0000 O   0  0
   16.1612    6.2460    0.0000 C   0  0
   15.1392    6.9647    0.0000 C   0  0
   15.4373    5.8308    0.0000 C   0  0
   14.7130    6.2460    0.0000 C   0  0
   13.9888    5.8308    0.0000 C   0  0
   13.2645    6.2460    0.0000 C   0  0
   12.5403    5.8308    0.0000 C   0  0
   11.8160    6.2460    0.0000 C   0  0
   11.0918    5.8308    0.0000 C   0  0
   10.3675    5.8308    0.0000 C   0  0
    9.6433    6.2460    0.0000 C   0  0
    8.9190    5.8308    0.0000 C   0  0
    8.1948    5.8308    0.0000 C   0  0
    7.4705    6.2460    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2460    0.0000 C   0  0
    5.2977    5.8308    0.0000 C   0  0
   14.4153    7.3785    0.0000 C   0  0
   13.6910    6.9647    0.0000 C   0  0
   12.9668    7.3785    0.0000 C   0  0
   12.2425    6.9647    0.0000 C   0  0
   11.5183    7.3785    0.0000 C   0  0
   10.7940    6.9647    0.0000 C   0  0
   10.0698    7.3785    0.0000 C   0  0
    9.3455    7.3785    0.0000 C   0  0
    8.6213    6.9647    0.0000 C   0  0
    7.8970    7.3785    0.0000 C   0  0
    7.1728    6.9647    0.0000 C   0  0
    6.4485    7.3785    0.0000 C   0  0
    5.7243    6.9647    0.0000 C   0  0
    5.0000    7.3785    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010019

> <Synonyms>
LMGL02010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010019

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22685

> <Molecular_Formula>
C36H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.475375

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.1230    6.9580    0.0000 O   0  0
   19.4069    7.3703    0.0000 C   0  0
   18.6906    6.9580    0.0000 C   0  0  1  0  0  0
   17.9745    7.3703    0.0000 C   0  0
   17.2583    6.9580    0.0000 O   0  0
   16.5422    7.3703    0.0000 C   0  0
   16.5422    8.1980    0.0000 O   0  0
   18.2767    6.2417    0.0000 O   0  0
   17.5606    5.8279    0.0000 C   0  0
   17.5606    5.0000    0.0000 O   0  0
   16.8446    6.2417    0.0000 C   0  0
   15.8261    6.9580    0.0000 C   0  0
   16.1231    5.8279    0.0000 C   0  0
   15.4014    6.2417    0.0000 C   0  0
   14.6796    5.8279    0.0000 C   0  0
   13.9578    6.2417    0.0000 C   0  0
   13.2361    5.8279    0.0000 C   0  0
   12.5143    6.2417    0.0000 C   0  0
   11.7926    5.8279    0.0000 C   0  0
   11.0708    5.8279    0.0000 C   0  0
   10.3490    6.2417    0.0000 C   0  0
    9.6273    5.8279    0.0000 C   0  0
    8.9055    6.2417    0.0000 C   0  0
    8.1838    5.8279    0.0000 C   0  0
    7.4620    6.2417    0.0000 C   0  0
    6.7402    5.8279    0.0000 C   0  0
    6.0185    6.2417    0.0000 C   0  0
   15.1046    7.3703    0.0000 C   0  0
   14.3829    6.9580    0.0000 C   0  0
   13.6611    7.3703    0.0000 C   0  0
   12.9394    6.9580    0.0000 C   0  0
   12.2176    7.3703    0.0000 C   0  0
   11.4958    6.9580    0.0000 C   0  0
   10.7741    7.3703    0.0000 C   0  0
   10.0523    7.3703    0.0000 C   0  0
    9.3306    6.9580    0.0000 C   0  0
    8.6088    7.3703    0.0000 C   0  0
    7.8870    6.9580    0.0000 C   0  0
    7.1653    7.3703    0.0000 C   0  0
    6.4435    6.9580    0.0000 C   0  0
    5.7218    7.3703    0.0000 C   0  0
    5.0000    6.9580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010021

> <Synonyms>
LMGL02010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010021

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22686

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.1233    6.9580    0.0000 O   0  0
   19.4072    7.3703    0.0000 C   0  0
   18.6909    6.9580    0.0000 C   0  0  1  0  0  0
   17.9748    7.3703    0.0000 C   0  0
   17.2586    6.9580    0.0000 O   0  0
   16.5425    7.3703    0.0000 C   0  0
   16.5425    8.1981    0.0000 O   0  0
   18.2770    6.2418    0.0000 O   0  0
   17.5609    5.8279    0.0000 C   0  0
   17.5609    5.0000    0.0000 O   0  0
   16.8448    6.2418    0.0000 C   0  0
   15.8263    6.9580    0.0000 C   0  0
   16.1234    5.8279    0.0000 C   0  0
   15.4016    6.2418    0.0000 C   0  0
   14.6798    5.8279    0.0000 C   0  0
   13.9580    6.2418    0.0000 C   0  0
   13.2363    5.8279    0.0000 C   0  0
   12.5145    6.2418    0.0000 C   0  0
   11.7927    5.8279    0.0000 C   0  0
   11.0709    5.8279    0.0000 C   0  0
   10.3492    6.2418    0.0000 C   0  0
    9.6274    5.8279    0.0000 C   0  0
    8.9056    5.8279    0.0000 C   0  0
    8.1838    6.2418    0.0000 C   0  0
    7.4621    5.8279    0.0000 C   0  0
    6.7403    6.2418    0.0000 C   0  0
    6.0185    5.8279    0.0000 C   0  0
   15.1049    7.3703    0.0000 C   0  0
   14.3831    6.9580    0.0000 C   0  0
   13.6613    7.3703    0.0000 C   0  0
   12.9395    6.9580    0.0000 C   0  0
   12.2178    7.3703    0.0000 C   0  0
   11.4960    6.9580    0.0000 C   0  0
   10.7742    7.3703    0.0000 C   0  0
   10.0524    6.9580    0.0000 C   0  0
    9.3307    7.3703    0.0000 C   0  0
    8.6089    6.9580    0.0000 C   0  0
    7.8871    7.3703    0.0000 C   0  0
    7.1653    6.9580    0.0000 C   0  0
    6.4436    7.3703    0.0000 C   0  0
    5.7218    6.9580    0.0000 C   0  0
    5.0000    7.3703    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010022

> <Synonyms>
LMGL02010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010022

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22687

> <Molecular_Formula>
C37H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.506675

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.1712    6.9642    0.0000 O   0  0
   19.4529    7.3778    0.0000 C   0  0
   18.7343    6.9642    0.0000 C   0  0  1  0  0  0
   18.0159    7.3778    0.0000 C   0  0
   17.2974    6.9642    0.0000 O   0  0
   16.5791    7.3778    0.0000 C   0  0
   16.5791    8.2082    0.0000 O   0  0
   18.3190    6.2457    0.0000 O   0  0
   17.6007    5.8306    0.0000 C   0  0
   17.6007    5.0000    0.0000 O   0  0
   16.8824    6.2457    0.0000 C   0  0
   15.8606    6.9642    0.0000 C   0  0
   16.1586    5.8306    0.0000 C   0  0
   15.4345    6.2457    0.0000 C   0  0
   14.7105    5.8306    0.0000 C   0  0
   13.9864    6.2457    0.0000 C   0  0
   13.2624    5.8306    0.0000 C   0  0
   12.5383    6.2457    0.0000 C   0  0
   11.8142    5.8306    0.0000 C   0  0
   11.0902    5.8306    0.0000 C   0  0
   10.3661    6.2457    0.0000 C   0  0
    9.6420    5.8306    0.0000 C   0  0
    8.9180    5.8306    0.0000 C   0  0
    8.1939    6.2457    0.0000 C   0  0
    7.4699    5.8306    0.0000 C   0  0
    6.7458    6.2457    0.0000 C   0  0
    6.0217    5.8306    0.0000 C   0  0
   15.1369    7.3778    0.0000 C   0  0
   14.4128    6.9642    0.0000 C   0  0
   13.6888    7.3778    0.0000 C   0  0
   12.9647    6.9642    0.0000 C   0  0
   12.2406    7.3778    0.0000 C   0  0
   11.5166    6.9642    0.0000 C   0  0
   10.7925    7.3778    0.0000 C   0  0
   10.0684    7.3778    0.0000 C   0  0
    9.3444    6.9642    0.0000 C   0  0
    8.6203    7.3778    0.0000 C   0  0
    7.8963    6.9642    0.0000 C   0  0
    7.1722    7.3778    0.0000 C   0  0
    6.4481    6.9642    0.0000 C   0  0
    5.7241    7.3778    0.0000 C   0  0
    5.0000    6.9642    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010024

> <Synonyms>
LMGL02010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010024

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22688

> <Molecular_Formula>
C37H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.491025

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.0270    6.9455    0.0000 O   0  0
   19.3155    7.3552    0.0000 C   0  0
   18.6037    6.9455    0.0000 C   0  0  1  0  0  0
   17.8922    7.3552    0.0000 C   0  0
   17.1805    6.9455    0.0000 O   0  0
   16.4690    7.3552    0.0000 C   0  0
   16.4690    8.1777    0.0000 O   0  0
   18.1924    6.2338    0.0000 O   0  0
   17.4809    5.8227    0.0000 C   0  0
   17.4809    5.0000    0.0000 O   0  0
   16.7694    6.2338    0.0000 C   0  0
   15.7574    6.9455    0.0000 C   0  0
   16.0525    5.8227    0.0000 C   0  0
   15.3353    6.2338    0.0000 C   0  0
   14.6182    5.8227    0.0000 C   0  0
   13.9010    6.2338    0.0000 C   0  0
   13.1838    5.8227    0.0000 C   0  0
   12.4666    6.2338    0.0000 C   0  0
   11.7494    5.8227    0.0000 C   0  0
   11.0323    6.2338    0.0000 C   0  0
   10.3151    5.8227    0.0000 C   0  0
    9.5979    6.2338    0.0000 C   0  0
    8.8807    5.8227    0.0000 C   0  0
    8.1636    6.2338    0.0000 C   0  0
    7.4464    5.8227    0.0000 C   0  0
    6.7292    6.2338    0.0000 C   0  0
    6.0120    5.8227    0.0000 C   0  0
    5.2948    6.2338    0.0000 C   0  0
   15.0405    7.3552    0.0000 C   0  0
   14.3233    6.9455    0.0000 C   0  0
   13.6061    7.3552    0.0000 C   0  0
   12.8890    6.9455    0.0000 C   0  0
   12.1718    7.3552    0.0000 C   0  0
   11.4546    6.9455    0.0000 C   0  0
   10.7374    7.3552    0.0000 C   0  0
   10.0202    6.9455    0.0000 C   0  0
    9.3031    7.3552    0.0000 C   0  0
    8.5859    6.9455    0.0000 C   0  0
    7.8687    7.3552    0.0000 C   0  0
    7.1515    6.9455    0.0000 C   0  0
    6.4344    7.3552    0.0000 C   0  0
    5.7172    6.9455    0.0000 C   0  0
    5.0000    7.3552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010025

> <Synonyms>
LMGL02010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22689

> <Molecular_Formula>
C38H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.553625

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.2195    6.9705    0.0000 O   0  0
   19.4988    7.3854    0.0000 C   0  0
   18.7779    6.9705    0.0000 C   0  0  1  0  0  0
   18.0573    7.3854    0.0000 C   0  0
   17.3365    6.9705    0.0000 O   0  0
   16.6159    7.3854    0.0000 C   0  0
   16.6159    8.2184    0.0000 O   0  0
   18.3614    6.2497    0.0000 O   0  0
   17.6408    5.8332    0.0000 C   0  0
   17.6408    5.0000    0.0000 O   0  0
   16.9202    6.2497    0.0000 C   0  0
   15.8952    6.9705    0.0000 C   0  0
   16.1941    5.8332    0.0000 C   0  0
   15.4677    6.2497    0.0000 C   0  0
   14.7414    5.8332    0.0000 C   0  0
   14.0150    6.2497    0.0000 C   0  0
   13.2886    5.8332    0.0000 C   0  0
   12.5623    6.2497    0.0000 C   0  0
   11.8359    5.8332    0.0000 C   0  0
   11.1095    5.8332    0.0000 C   0  0
   10.3832    6.2497    0.0000 C   0  0
    9.6568    5.8332    0.0000 C   0  0
    8.9304    5.8332    0.0000 C   0  0
    8.2041    6.2497    0.0000 C   0  0
    7.4777    5.8332    0.0000 C   0  0
    6.7513    6.2497    0.0000 C   0  0
    6.0250    5.8332    0.0000 C   0  0
   15.1691    7.3854    0.0000 C   0  0
   14.4427    6.9705    0.0000 C   0  0
   13.7164    7.3854    0.0000 C   0  0
   12.9900    6.9705    0.0000 C   0  0
   12.2636    7.3854    0.0000 C   0  0
   11.5373    6.9705    0.0000 C   0  0
   10.8109    7.3854    0.0000 C   0  0
   10.0846    7.3854    0.0000 C   0  0
    9.3582    6.9705    0.0000 C   0  0
    8.6318    7.3854    0.0000 C   0  0
    7.9055    7.3854    0.0000 C   0  0
    7.1791    6.9705    0.0000 C   0  0
    6.4527    7.3854    0.0000 C   0  0
    5.7264    6.9705    0.0000 C   0  0
    5.0000    7.3854    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010028

> <Synonyms>
LMGL02010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010028

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22690

> <Molecular_Formula>
C37H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.475375

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.0732    6.9515    0.0000 O   0  0
   19.3595    7.3625    0.0000 C   0  0
   18.6455    6.9515    0.0000 C   0  0  1  0  0  0
   17.9318    7.3625    0.0000 C   0  0
   17.2179    6.9515    0.0000 O   0  0
   16.5042    7.3625    0.0000 C   0  0
   16.5042    8.1875    0.0000 O   0  0
   18.2330    6.2376    0.0000 O   0  0
   17.5193    5.8252    0.0000 C   0  0
   17.5193    5.0000    0.0000 O   0  0
   16.8056    6.2376    0.0000 C   0  0
   15.7905    6.9515    0.0000 C   0  0
   16.0865    5.8252    0.0000 C   0  0
   15.3671    6.2376    0.0000 C   0  0
   14.6477    5.8252    0.0000 C   0  0
   13.9283    6.2376    0.0000 C   0  0
   13.2090    5.8252    0.0000 C   0  0
   12.4896    6.2376    0.0000 C   0  0
   11.7702    5.8252    0.0000 C   0  0
   11.0508    6.2376    0.0000 C   0  0
   10.3314    5.8252    0.0000 C   0  0
    9.6120    6.2376    0.0000 C   0  0
    8.8927    5.8252    0.0000 C   0  0
    8.1733    6.2376    0.0000 C   0  0
    7.4539    5.8252    0.0000 C   0  0
    6.7345    6.2376    0.0000 C   0  0
    6.0151    5.8252    0.0000 C   0  0
    5.2957    6.2376    0.0000 C   0  0
   15.0714    7.3625    0.0000 C   0  0
   14.3520    6.9515    0.0000 C   0  0
   13.6326    7.3625    0.0000 C   0  0
   12.9132    6.9515    0.0000 C   0  0
   12.1938    7.3625    0.0000 C   0  0
   11.4745    6.9515    0.0000 C   0  0
   10.7551    7.3625    0.0000 C   0  0
   10.0357    7.3625    0.0000 C   0  0
    9.3163    6.9515    0.0000 C   0  0
    8.5969    7.3625    0.0000 C   0  0
    7.8775    6.9515    0.0000 C   0  0
    7.1582    7.3625    0.0000 C   0  0
    6.4388    6.9515    0.0000 C   0  0
    5.7194    7.3625    0.0000 C   0  0
    5.0000    6.9515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010029

> <Synonyms>
LMGL02010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22691

> <Molecular_Formula>
C38H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.537975

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.0735    6.9516    0.0000 O   0  0
   19.3598    7.3625    0.0000 C   0  0
   18.6458    6.9516    0.0000 C   0  0  1  0  0  0
   17.9321    7.3625    0.0000 C   0  0
   17.2182    6.9516    0.0000 O   0  0
   16.5045    7.3625    0.0000 C   0  0
   16.5045    8.1875    0.0000 O   0  0
   18.2332    6.2377    0.0000 O   0  0
   17.5195    5.8252    0.0000 C   0  0
   17.5195    5.0000    0.0000 O   0  0
   16.8058    6.2377    0.0000 C   0  0
   15.7907    6.9516    0.0000 C   0  0
   16.0867    5.8252    0.0000 C   0  0
   15.3673    6.2377    0.0000 C   0  0
   14.6479    5.8252    0.0000 C   0  0
   13.9285    6.2377    0.0000 C   0  0
   13.2091    5.8252    0.0000 C   0  0
   12.4897    6.2377    0.0000 C   0  0
   11.7703    5.8252    0.0000 C   0  0
   11.0509    5.8252    0.0000 C   0  0
   10.3315    6.2377    0.0000 C   0  0
    9.6121    5.8252    0.0000 C   0  0
    8.8927    6.2377    0.0000 C   0  0
    8.1733    5.8252    0.0000 C   0  0
    7.4539    6.2377    0.0000 C   0  0
    6.7345    5.8252    0.0000 C   0  0
    6.0152    6.2377    0.0000 C   0  0
    5.2958    5.8252    0.0000 C   0  0
   15.0716    7.3625    0.0000 C   0  0
   14.3522    6.9516    0.0000 C   0  0
   13.6328    7.3625    0.0000 C   0  0
   12.9134    6.9516    0.0000 C   0  0
   12.1940    7.3625    0.0000 C   0  0
   11.4746    6.9516    0.0000 C   0  0
   10.7552    7.3625    0.0000 C   0  0
   10.0358    6.9516    0.0000 C   0  0
    9.3164    7.3625    0.0000 C   0  0
    8.5970    6.9516    0.0000 C   0  0
    7.8776    7.3625    0.0000 C   0  0
    7.1582    6.9516    0.0000 C   0  0
    6.4388    7.3625    0.0000 C   0  0
    5.7194    6.9516    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010030

> <Synonyms>
LMGL02010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010030

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22692

> <Molecular_Formula>
C38H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.537975

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.1197    6.9575    0.0000 O   0  0
   19.4038    7.3698    0.0000 C   0  0
   18.6876    6.9575    0.0000 C   0  0  1  0  0  0
   17.9717    7.3698    0.0000 C   0  0
   17.2556    6.9575    0.0000 O   0  0
   16.5397    7.3698    0.0000 C   0  0
   16.5397    8.1973    0.0000 O   0  0
   18.2738    6.2415    0.0000 O   0  0
   17.5579    5.8277    0.0000 C   0  0
   17.5579    5.0000    0.0000 O   0  0
   16.8420    6.2415    0.0000 C   0  0
   15.8237    6.9575    0.0000 C   0  0
   16.1207    5.8277    0.0000 C   0  0
   15.3991    6.2415    0.0000 C   0  0
   14.6775    5.8277    0.0000 C   0  0
   13.9559    6.2415    0.0000 C   0  0
   13.2343    5.8277    0.0000 C   0  0
   12.5127    6.2415    0.0000 C   0  0
   11.7911    5.8277    0.0000 C   0  0
   11.0695    6.2415    0.0000 C   0  0
   10.3479    5.8277    0.0000 C   0  0
    9.6263    6.2415    0.0000 C   0  0
    8.9047    5.8277    0.0000 C   0  0
    8.1831    6.2415    0.0000 C   0  0
    7.4615    5.8277    0.0000 C   0  0
    6.7399    6.2415    0.0000 C   0  0
    6.0183    5.8277    0.0000 C   0  0
    5.2967    6.2415    0.0000 C   0  0
   15.1024    7.3698    0.0000 C   0  0
   14.3808    6.9575    0.0000 C   0  0
   13.6592    7.3698    0.0000 C   0  0
   12.9376    6.9575    0.0000 C   0  0
   12.2160    7.3698    0.0000 C   0  0
   11.4944    6.9575    0.0000 C   0  0
   10.7728    7.3698    0.0000 C   0  0
   10.0512    7.3698    0.0000 C   0  0
    9.3296    6.9575    0.0000 C   0  0
    8.6080    7.3698    0.0000 C   0  0
    7.8864    7.3698    0.0000 C   0  0
    7.1648    6.9575    0.0000 C   0  0
    6.4432    7.3698    0.0000 C   0  0
    5.7216    6.9575    0.0000 C   0  0
    5.0000    7.3698    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010033

> <Synonyms>
LMGL02010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22693

> <Molecular_Formula>
C38H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.522325

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.1203    6.9576    0.0000 O   0  0
   19.4044    7.3699    0.0000 C   0  0
   18.6882    6.9576    0.0000 C   0  0  1  0  0  0
   17.9723    7.3699    0.0000 C   0  0
   17.2561    6.9576    0.0000 O   0  0
   16.5402    7.3699    0.0000 C   0  0
   16.5402    8.1974    0.0000 O   0  0
   18.2743    6.2415    0.0000 O   0  0
   17.5584    5.8278    0.0000 C   0  0
   17.5584    5.0000    0.0000 O   0  0
   16.8425    6.2415    0.0000 C   0  0
   15.8242    6.9576    0.0000 C   0  0
   16.1212    5.8278    0.0000 C   0  0
   15.3995    6.2415    0.0000 C   0  0
   14.6779    5.8278    0.0000 C   0  0
   13.9563    6.2415    0.0000 C   0  0
   13.2346    5.8278    0.0000 C   0  0
   12.5130    6.2415    0.0000 C   0  0
   11.7914    5.8278    0.0000 C   0  0
   11.0697    5.8278    0.0000 C   0  0
   10.3481    6.2415    0.0000 C   0  0
    9.6265    5.8278    0.0000 C   0  0
    8.9048    5.8278    0.0000 C   0  0
    8.1832    6.2415    0.0000 C   0  0
    7.4616    5.8278    0.0000 C   0  0
    6.7399    6.2415    0.0000 C   0  0
    6.0183    5.8278    0.0000 C   0  0
    5.2967    6.2415    0.0000 C   0  0
   15.1029    7.3699    0.0000 C   0  0
   14.3812    6.9576    0.0000 C   0  0
   13.6596    7.3699    0.0000 C   0  0
   12.9380    6.9576    0.0000 C   0  0
   12.2163    7.3699    0.0000 C   0  0
   11.4947    6.9576    0.0000 C   0  0
   10.7731    7.3699    0.0000 C   0  0
   10.0514    6.9576    0.0000 C   0  0
    9.3298    7.3699    0.0000 C   0  0
    8.6082    6.9576    0.0000 C   0  0
    7.8865    7.3699    0.0000 C   0  0
    7.1649    6.9576    0.0000 C   0  0
    6.4433    7.3699    0.0000 C   0  0
    5.7216    6.9576    0.0000 C   0  0
    5.0000    7.3699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010034

> <Synonyms>
LMGL02010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22694

> <Molecular_Formula>
C38H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.522325

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.4490    6.9455    0.0000 O   0  0
   19.7375    7.3552    0.0000 C   0  0
   19.0257    6.9455    0.0000 C   0  0  1  0  0  0
   18.3142    7.3552    0.0000 C   0  0
   17.6025    6.9455    0.0000 O   0  0
   16.8911    7.3552    0.0000 C   0  0
   16.8911    8.1776    0.0000 O   0  0
   18.6144    6.2338    0.0000 O   0  0
   17.9030    5.8226    0.0000 C   0  0
   17.9030    5.0000    0.0000 O   0  0
   17.1915    6.2338    0.0000 C   0  0
   16.1795    6.9455    0.0000 C   0  0
   16.4746    5.8226    0.0000 C   0  0
   15.7574    6.2338    0.0000 C   0  0
   15.0403    5.8226    0.0000 C   0  0
   14.3231    6.2338    0.0000 C   0  0
   13.6060    5.8226    0.0000 C   0  0
   12.8888    6.2338    0.0000 C   0  0
   12.1716    5.8226    0.0000 C   0  0
   11.4545    6.2338    0.0000 C   0  0
   10.7373    5.8226    0.0000 C   0  0
   10.0201    6.2338    0.0000 C   0  0
    9.3030    5.8226    0.0000 C   0  0
    8.5858    6.2338    0.0000 C   0  0
    7.8687    5.8226    0.0000 C   0  0
    7.1515    6.2338    0.0000 C   0  0
    6.4343    5.8226    0.0000 C   0  0
    5.7172    6.2338    0.0000 C   0  0
    5.0000    5.8226    0.0000 C   0  0
   15.4626    7.3552    0.0000 C   0  0
   14.7454    6.9455    0.0000 C   0  0
   14.0283    7.3552    0.0000 C   0  0
   13.3111    6.9455    0.0000 C   0  0
   12.5940    7.3552    0.0000 C   0  0
   11.8768    6.9455    0.0000 C   0  0
   11.1596    7.3552    0.0000 C   0  0
   10.4425    6.9455    0.0000 C   0  0
    9.7253    7.3552    0.0000 C   0  0
    9.0081    6.9455    0.0000 C   0  0
    8.2910    7.3552    0.0000 C   0  0
    7.5738    6.9455    0.0000 C   0  0
    6.8567    7.3552    0.0000 C   0  0
    6.1395    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010036

> <Synonyms>
LMGL02010036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22695

> <Molecular_Formula>
C38H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.553625

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.1668    6.9636    0.0000 O   0  0
   19.4487    7.3771    0.0000 C   0  0
   18.7302    6.9636    0.0000 C   0  0  1  0  0  0
   18.0121    7.3771    0.0000 C   0  0
   17.2938    6.9636    0.0000 O   0  0
   16.5757    7.3771    0.0000 C   0  0
   16.5757    8.2073    0.0000 O   0  0
   18.3151    6.2453    0.0000 O   0  0
   17.5970    5.8303    0.0000 C   0  0
   17.5970    5.0000    0.0000 O   0  0
   16.8789    6.2453    0.0000 C   0  0
   15.8575    6.9636    0.0000 C   0  0
   16.1553    5.8303    0.0000 C   0  0
   15.4315    6.2453    0.0000 C   0  0
   14.7076    5.8303    0.0000 C   0  0
   13.9838    6.2453    0.0000 C   0  0
   13.2599    5.8303    0.0000 C   0  0
   12.5361    6.2453    0.0000 C   0  0
   11.8122    5.8303    0.0000 C   0  0
   11.0884    5.8303    0.0000 C   0  0
   10.3645    6.2453    0.0000 C   0  0
    9.6407    5.8303    0.0000 C   0  0
    8.9168    6.2453    0.0000 C   0  0
    8.1930    5.8303    0.0000 C   0  0
    7.4691    6.2453    0.0000 C   0  0
    6.7453    5.8303    0.0000 C   0  0
    6.0214    6.2453    0.0000 C   0  0
    5.2976    5.8303    0.0000 C   0  0
   15.1339    7.3771    0.0000 C   0  0
   14.4101    6.9636    0.0000 C   0  0
   13.6862    7.3771    0.0000 C   0  0
   12.9624    6.9636    0.0000 C   0  0
   12.2385    7.3771    0.0000 C   0  0
   11.5147    6.9636    0.0000 C   0  0
   10.7908    7.3771    0.0000 C   0  0
   10.0670    7.3771    0.0000 C   0  0
    9.3431    6.9636    0.0000 C   0  0
    8.6193    7.3771    0.0000 C   0  0
    7.8954    7.3771    0.0000 C   0  0
    7.1716    6.9636    0.0000 C   0  0
    6.4477    7.3771    0.0000 C   0  0
    5.7239    6.9636    0.0000 C   0  0
    5.0000    7.3771    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010038

> <Synonyms>
LMGL02010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010038

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22696

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.1671    6.9637    0.0000 O   0  0
   19.4490    7.3772    0.0000 C   0  0
   18.7305    6.9637    0.0000 C   0  0  1  0  0  0
   18.0124    7.3772    0.0000 C   0  0
   17.2941    6.9637    0.0000 O   0  0
   16.5759    7.3772    0.0000 C   0  0
   16.5759    8.2073    0.0000 O   0  0
   18.3154    6.2454    0.0000 O   0  0
   17.5973    5.8303    0.0000 C   0  0
   17.5973    5.0000    0.0000 O   0  0
   16.8792    6.2454    0.0000 C   0  0
   15.8577    6.9637    0.0000 C   0  0
   16.1556    5.8303    0.0000 C   0  0
   15.4317    6.2454    0.0000 C   0  0
   14.7079    5.8303    0.0000 C   0  0
   13.9840    6.2454    0.0000 C   0  0
   13.2601    5.8303    0.0000 C   0  0
   12.5363    6.2454    0.0000 C   0  0
   11.8124    5.8303    0.0000 C   0  0
   11.0885    5.8303    0.0000 C   0  0
   10.3647    6.2454    0.0000 C   0  0
    9.6408    5.8303    0.0000 C   0  0
    8.9169    5.8303    0.0000 C   0  0
    8.1931    6.2454    0.0000 C   0  0
    7.4692    5.8303    0.0000 C   0  0
    6.7453    6.2454    0.0000 C   0  0
    6.0215    5.8303    0.0000 C   0  0
    5.2976    6.2454    0.0000 C   0  0
   15.1341    7.3772    0.0000 C   0  0
   14.4103    6.9637    0.0000 C   0  0
   13.6864    7.3772    0.0000 C   0  0
   12.9625    6.9637    0.0000 C   0  0
   12.2387    7.3772    0.0000 C   0  0
   11.5148    6.9637    0.0000 C   0  0
   10.7909    7.3772    0.0000 C   0  0
   10.0671    7.3772    0.0000 C   0  0
    9.3432    6.9637    0.0000 C   0  0
    8.6193    7.3772    0.0000 C   0  0
    7.8955    6.9637    0.0000 C   0  0
    7.1716    7.3772    0.0000 C   0  0
    6.4477    6.9637    0.0000 C   0  0
    5.7239    7.3772    0.0000 C   0  0
    5.0000    6.9637    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010039

> <Synonyms>
LMGL02010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010039

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22697

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.1674    6.9637    0.0000 O   0  0
   19.4493    7.3772    0.0000 C   0  0
   18.7308    6.9637    0.0000 C   0  0  1  0  0  0
   18.0127    7.3772    0.0000 C   0  0
   17.2943    6.9637    0.0000 O   0  0
   16.5762    7.3772    0.0000 C   0  0
   16.5762    8.2074    0.0000 O   0  0
   18.3157    6.2454    0.0000 O   0  0
   17.5976    5.8304    0.0000 C   0  0
   17.5976    5.0000    0.0000 O   0  0
   16.8794    6.2454    0.0000 C   0  0
   15.8579    6.9637    0.0000 C   0  0
   16.1558    5.8304    0.0000 C   0  0
   15.4319    6.2454    0.0000 C   0  0
   14.7081    5.8304    0.0000 C   0  0
   13.9842    6.2454    0.0000 C   0  0
   13.2603    5.8304    0.0000 C   0  0
   12.5364    6.2454    0.0000 C   0  0
   11.8125    5.8304    0.0000 C   0  0
   11.0886    5.8304    0.0000 C   0  0
   10.3648    6.2454    0.0000 C   0  0
    9.6409    5.8304    0.0000 C   0  0
    8.9170    5.8304    0.0000 C   0  0
    8.1931    6.2454    0.0000 C   0  0
    7.4692    5.8304    0.0000 C   0  0
    6.7454    5.8304    0.0000 C   0  0
    6.0215    6.2454    0.0000 C   0  0
    5.2976    5.8304    0.0000 C   0  0
   15.1343    7.3772    0.0000 C   0  0
   14.4105    6.9637    0.0000 C   0  0
   13.6866    7.3772    0.0000 C   0  0
   12.9627    6.9637    0.0000 C   0  0
   12.2388    7.3772    0.0000 C   0  0
   11.5149    6.9637    0.0000 C   0  0
   10.7911    7.3772    0.0000 C   0  0
   10.0672    6.9637    0.0000 C   0  0
    9.3433    7.3772    0.0000 C   0  0
    8.6194    6.9637    0.0000 C   0  0
    7.8955    7.3772    0.0000 C   0  0
    7.1716    6.9637    0.0000 C   0  0
    6.4478    7.3772    0.0000 C   0  0
    5.7239    6.9637    0.0000 C   0  0
    5.0000    7.3772    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010040

> <Synonyms>
LMGL02010040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22698

> <Molecular_Formula>
C38H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.506675

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.4965    6.9515    0.0000 O   0  0
   19.7828    7.3624    0.0000 C   0  0
   19.0688    6.9515    0.0000 C   0  0  1  0  0  0
   18.3552    7.3624    0.0000 C   0  0
   17.6413    6.9515    0.0000 O   0  0
   16.9276    7.3624    0.0000 C   0  0
   16.9276    8.1874    0.0000 O   0  0
   18.6563    6.2376    0.0000 O   0  0
   17.9426    5.8252    0.0000 C   0  0
   17.9426    5.0000    0.0000 O   0  0
   17.2290    6.2376    0.0000 C   0  0
   16.2139    6.9515    0.0000 C   0  0
   16.5099    5.8252    0.0000 C   0  0
   15.7905    6.2376    0.0000 C   0  0
   15.0712    5.8252    0.0000 C   0  0
   14.3518    6.2376    0.0000 C   0  0
   13.6324    5.8252    0.0000 C   0  0
   12.9131    6.2376    0.0000 C   0  0
   12.1937    5.8252    0.0000 C   0  0
   11.4743    6.2376    0.0000 C   0  0
   10.7549    5.8252    0.0000 C   0  0
   10.0356    6.2376    0.0000 C   0  0
    9.3162    5.8252    0.0000 C   0  0
    8.5968    6.2376    0.0000 C   0  0
    7.8775    5.8252    0.0000 C   0  0
    7.1581    6.2376    0.0000 C   0  0
    6.4387    5.8252    0.0000 C   0  0
    5.7194    6.2376    0.0000 C   0  0
    5.0000    5.8252    0.0000 C   0  0
   15.4948    7.3624    0.0000 C   0  0
   14.7754    6.9515    0.0000 C   0  0
   14.0560    7.3624    0.0000 C   0  0
   13.3367    6.9515    0.0000 C   0  0
   12.6173    7.3624    0.0000 C   0  0
   11.8979    6.9515    0.0000 C   0  0
   11.1786    7.3624    0.0000 C   0  0
   10.4592    7.3624    0.0000 C   0  0
    9.7398    6.9515    0.0000 C   0  0
    9.0205    7.3624    0.0000 C   0  0
    8.3011    6.9515    0.0000 C   0  0
    7.5817    7.3624    0.0000 C   0  0
    6.8624    6.9515    0.0000 C   0  0
    6.1430    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010041

> <Synonyms>
LMGL02010041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22699

> <Molecular_Formula>
C38H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.537975

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.2142    6.9698    0.0000 O   0  0
   19.4938    7.3846    0.0000 C   0  0
   18.7732    6.9698    0.0000 C   0  0  1  0  0  0
   18.0528    7.3846    0.0000 C   0  0
   17.3322    6.9698    0.0000 O   0  0
   16.6119    7.3846    0.0000 C   0  0
   16.6119    8.2173    0.0000 O   0  0
   18.3568    6.2492    0.0000 O   0  0
   17.6364    5.8329    0.0000 C   0  0
   17.6364    5.0000    0.0000 O   0  0
   16.9160    6.2492    0.0000 C   0  0
   15.8914    6.9698    0.0000 C   0  0
   16.1902    5.8329    0.0000 C   0  0
   15.4641    6.2492    0.0000 C   0  0
   14.7380    5.8329    0.0000 C   0  0
   14.0119    6.2492    0.0000 C   0  0
   13.2858    5.8329    0.0000 C   0  0
   12.5596    6.2492    0.0000 C   0  0
   11.8335    5.8329    0.0000 C   0  0
   11.1074    5.8329    0.0000 C   0  0
   10.3813    6.2492    0.0000 C   0  0
    9.6552    5.8329    0.0000 C   0  0
    8.9291    5.8329    0.0000 C   0  0
    8.2030    6.2492    0.0000 C   0  0
    7.4769    5.8329    0.0000 C   0  0
    6.7507    6.2492    0.0000 C   0  0
    6.0246    5.8329    0.0000 C   0  0
    5.2985    6.2492    0.0000 C   0  0
   15.1656    7.3846    0.0000 C   0  0
   14.4395    6.9698    0.0000 C   0  0
   13.7134    7.3846    0.0000 C   0  0
   12.9872    6.9698    0.0000 C   0  0
   12.2611    7.3846    0.0000 C   0  0
   11.5350    6.9698    0.0000 C   0  0
   10.8089    7.3846    0.0000 C   0  0
   10.0828    7.3846    0.0000 C   0  0
    9.3567    6.9698    0.0000 C   0  0
    8.6306    7.3846    0.0000 C   0  0
    7.9045    7.3846    0.0000 C   0  0
    7.1783    6.9698    0.0000 C   0  0
    6.4522    7.3846    0.0000 C   0  0
    5.7261    6.9698    0.0000 C   0  0
    5.0000    7.3846    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010044

> <Synonyms>
LMGL02010044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010044

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22700

> <Molecular_Formula>
C38H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.491025

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.2145    6.9698    0.0000 O   0  0
   19.4941    7.3846    0.0000 C   0  0
   18.7735    6.9698    0.0000 C   0  0  1  0  0  0
   18.0531    7.3846    0.0000 C   0  0
   17.3325    6.9698    0.0000 O   0  0
   16.6121    7.3846    0.0000 C   0  0
   16.6121    8.2174    0.0000 O   0  0
   18.3570    6.2492    0.0000 O   0  0
   17.6367    5.8329    0.0000 C   0  0
   17.6367    5.0000    0.0000 O   0  0
   16.9163    6.2492    0.0000 C   0  0
   15.8916    6.9698    0.0000 C   0  0
   16.1905    5.8329    0.0000 C   0  0
   15.4643    6.2492    0.0000 C   0  0
   14.7382    5.8329    0.0000 C   0  0
   14.0121    6.2492    0.0000 C   0  0
   13.2859    5.8329    0.0000 C   0  0
   12.5598    6.2492    0.0000 C   0  0
   11.8337    5.8329    0.0000 C   0  0
   11.1076    5.8329    0.0000 C   0  0
   10.3814    6.2492    0.0000 C   0  0
    9.6553    5.8329    0.0000 C   0  0
    8.9292    5.8329    0.0000 C   0  0
    8.2030    6.2492    0.0000 C   0  0
    7.4769    5.8329    0.0000 C   0  0
    6.7508    5.8329    0.0000 C   0  0
    6.0246    6.2492    0.0000 C   0  0
    5.2985    5.8329    0.0000 C   0  0
   15.1658    7.3846    0.0000 C   0  0
   14.4397    6.9698    0.0000 C   0  0
   13.7135    7.3846    0.0000 C   0  0
   12.9874    6.9698    0.0000 C   0  0
   12.2613    7.3846    0.0000 C   0  0
   11.5352    6.9698    0.0000 C   0  0
   10.8090    7.3846    0.0000 C   0  0
   10.0829    7.3846    0.0000 C   0  0
    9.3568    6.9698    0.0000 C   0  0
    8.6306    7.3846    0.0000 C   0  0
    7.9045    6.9698    0.0000 C   0  0
    7.1784    7.3846    0.0000 C   0  0
    6.4523    6.9698    0.0000 C   0  0
    5.7261    7.3846    0.0000 C   0  0
    5.0000    6.9698    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010045

> <Synonyms>
LMGL02010045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010045

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22701

> <Molecular_Formula>
C38H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.491025

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   20.4486    6.9455    0.0000 O   0  0
   19.7371    7.3551    0.0000 C   0  0
   19.0254    6.9455    0.0000 C   0  0  1  0  0  0
   18.3139    7.3551    0.0000 C   0  0
   17.6022    6.9455    0.0000 O   0  0
   16.8908    7.3551    0.0000 C   0  0
   16.8908    8.1775    0.0000 O   0  0
   18.6141    6.2338    0.0000 O   0  0
   17.9026    5.8226    0.0000 C   0  0
   17.9026    5.0000    0.0000 O   0  0
   17.1912    6.2338    0.0000 C   0  0
   16.1792    6.9455    0.0000 C   0  0
   16.4743    5.8226    0.0000 C   0  0
   15.7572    6.2338    0.0000 C   0  0
   15.0400    5.8226    0.0000 C   0  0
   14.3229    6.2338    0.0000 C   0  0
   13.6057    5.8226    0.0000 C   0  0
   12.8886    6.2338    0.0000 C   0  0
   12.1714    5.8226    0.0000 C   0  0
   11.4543    6.2338    0.0000 C   0  0
   10.7372    5.8226    0.0000 C   0  0
   10.0200    6.2338    0.0000 C   0  0
    9.3029    5.8226    0.0000 C   0  0
    8.5857    6.2338    0.0000 C   0  0
    7.8686    5.8226    0.0000 C   0  0
    7.1514    6.2338    0.0000 C   0  0
    6.4343    5.8226    0.0000 C   0  0
    5.7171    6.2338    0.0000 C   0  0
    5.0000    5.8226    0.0000 C   0  0
   15.4623    7.3551    0.0000 C   0  0
   14.7452    6.9455    0.0000 C   0  0
   14.0281    7.3551    0.0000 C   0  0
   13.3109    6.9455    0.0000 C   0  0
   12.5938    7.3551    0.0000 C   0  0
   11.8766    6.9455    0.0000 C   0  0
   11.1595    7.3551    0.0000 C   0  0
   10.4423    6.9455    0.0000 C   0  0
    9.7252    7.3551    0.0000 C   0  0
    9.0080    6.9455    0.0000 C   0  0
    8.2909    7.3551    0.0000 C   0  0
    7.5738    6.9455    0.0000 C   0  0
    6.8566    7.3551    0.0000 C   0  0
    6.1395    6.9455    0.0000 C   0  0
    5.4223    7.3551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010046

> <Synonyms>
LMGL02010046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22702

> <Molecular_Formula>
C39H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.569275

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   20.2619    6.9760    0.0000 O   0  0
   19.5393    7.3921    0.0000 C   0  0
   18.8163    6.9760    0.0000 C   0  0  1  0  0  0
   18.0937    7.3921    0.0000 C   0  0
   17.3709    6.9760    0.0000 O   0  0
   16.6483    7.3921    0.0000 C   0  0
   16.6483    8.2274    0.0000 O   0  0
   18.3986    6.2531    0.0000 O   0  0
   17.6760    5.8355    0.0000 C   0  0
   17.6760    5.0000    0.0000 O   0  0
   16.9534    6.2531    0.0000 C   0  0
   15.9255    6.9760    0.0000 C   0  0
   16.2253    5.8355    0.0000 C   0  0
   15.4969    6.2531    0.0000 C   0  0
   14.7685    5.8355    0.0000 C   0  0
   14.0401    6.2531    0.0000 C   0  0
   13.3117    5.8355    0.0000 C   0  0
   12.5833    6.2531    0.0000 C   0  0
   11.8550    5.8355    0.0000 C   0  0
   11.1266    5.8355    0.0000 C   0  0
   10.3982    6.2531    0.0000 C   0  0
    9.6698    5.8355    0.0000 C   0  0
    8.9414    5.8355    0.0000 C   0  0
    8.2130    6.2531    0.0000 C   0  0
    7.4846    5.8355    0.0000 C   0  0
    6.7562    5.8355    0.0000 C   0  0
    6.0278    6.2531    0.0000 C   0  0
    5.2994    5.8355    0.0000 C   0  0
   15.1975    7.3921    0.0000 C   0  0
   14.4691    6.9760    0.0000 C   0  0
   13.7407    7.3921    0.0000 C   0  0
   13.0123    6.9760    0.0000 C   0  0
   12.2839    7.3921    0.0000 C   0  0
   11.5555    6.9760    0.0000 C   0  0
   10.8271    7.3921    0.0000 C   0  0
   10.0987    7.3921    0.0000 C   0  0
    9.3703    6.9760    0.0000 C   0  0
    8.6419    7.3921    0.0000 C   0  0
    7.9136    7.3921    0.0000 C   0  0
    7.1852    6.9760    0.0000 C   0  0
    6.4568    7.3921    0.0000 C   0  0
    5.7284    6.9760    0.0000 C   0  0
    5.0000    7.3921    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010051

> <Synonyms>
LMGL02010051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010051

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22703

> <Molecular_Formula>
C38H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.475375

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   20.4950    6.9513    0.0000 O   0  0
   19.7814    7.3622    0.0000 C   0  0
   19.0675    6.9513    0.0000 C   0  0  1  0  0  0
   18.3539    7.3622    0.0000 C   0  0
   17.6401    6.9513    0.0000 O   0  0
   16.9265    7.3622    0.0000 C   0  0
   16.9265    8.1871    0.0000 O   0  0
   18.6550    6.2375    0.0000 O   0  0
   17.9414    5.8251    0.0000 C   0  0
   17.9414    5.0000    0.0000 O   0  0
   17.2278    6.2375    0.0000 C   0  0
   16.2128    6.9513    0.0000 C   0  0
   16.5088    5.8251    0.0000 C   0  0
   15.7895    6.2375    0.0000 C   0  0
   15.0702    5.8251    0.0000 C   0  0
   14.3509    6.2375    0.0000 C   0  0
   13.6316    5.8251    0.0000 C   0  0
   12.9123    6.2375    0.0000 C   0  0
   12.1930    5.8251    0.0000 C   0  0
   11.4737    6.2375    0.0000 C   0  0
   10.7544    5.8251    0.0000 C   0  0
   10.0351    6.2375    0.0000 C   0  0
    9.3158    5.8251    0.0000 C   0  0
    8.5965    6.2375    0.0000 C   0  0
    7.8772    5.8251    0.0000 C   0  0
    7.1579    6.2375    0.0000 C   0  0
    6.4386    5.8251    0.0000 C   0  0
    5.7193    6.2375    0.0000 C   0  0
    5.0000    5.8251    0.0000 C   0  0
   15.4938    7.3622    0.0000 C   0  0
   14.7745    6.9513    0.0000 C   0  0
   14.0552    7.3622    0.0000 C   0  0
   13.3359    6.9513    0.0000 C   0  0
   12.6166    7.3622    0.0000 C   0  0
   11.8973    6.9513    0.0000 C   0  0
   11.1780    7.3622    0.0000 C   0  0
   10.4587    7.3622    0.0000 C   0  0
    9.7394    6.9513    0.0000 C   0  0
    9.0201    7.3622    0.0000 C   0  0
    8.3008    6.9513    0.0000 C   0  0
    7.5815    7.3622    0.0000 C   0  0
    6.8622    6.9513    0.0000 C   0  0
    6.1429    7.3622    0.0000 C   0  0
    5.4236    6.9513    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010052

> <Synonyms>
LMGL02010052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22704

> <Molecular_Formula>
C39H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.1650    6.9454    0.0000 O   0  0
   20.4536    7.3550    0.0000 C   0  0
   19.7418    6.9454    0.0000 C   0  0  1  0  0  0
   19.0304    7.3550    0.0000 C   0  0
   18.3188    6.9454    0.0000 O   0  0
   17.6073    7.3550    0.0000 C   0  0
   17.6073    8.1774    0.0000 O   0  0
   19.3306    6.2337    0.0000 O   0  0
   18.6192    5.8226    0.0000 C   0  0
   18.6192    5.0000    0.0000 O   0  0
   17.9077    6.2337    0.0000 C   0  0
   16.8958    6.9454    0.0000 C   0  0
   17.1909    5.8226    0.0000 C   0  0
   16.4738    6.2337    0.0000 C   0  0
   15.7567    5.8226    0.0000 C   0  0
   15.0396    6.2337    0.0000 C   0  0
   14.3225    5.8226    0.0000 C   0  0
   13.6054    6.2337    0.0000 C   0  0
   12.8882    5.8226    0.0000 C   0  0
   12.1711    6.2337    0.0000 C   0  0
   11.4540    5.8226    0.0000 C   0  0
   10.7369    6.2337    0.0000 C   0  0
   10.0198    5.8226    0.0000 C   0  0
    9.3027    6.2337    0.0000 C   0  0
    8.5856    5.8226    0.0000 C   0  0
    7.8685    6.2337    0.0000 C   0  0
    7.1513    5.8226    0.0000 C   0  0
    6.4342    6.2337    0.0000 C   0  0
    5.7171    5.8226    0.0000 C   0  0
    5.0000    6.2337    0.0000 C   0  0
   16.1790    7.3550    0.0000 C   0  0
   15.4619    6.9454    0.0000 C   0  0
   14.7448    7.3550    0.0000 C   0  0
   14.0277    6.9454    0.0000 C   0  0
   13.3105    7.3550    0.0000 C   0  0
   12.5934    6.9454    0.0000 C   0  0
   11.8763    7.3550    0.0000 C   0  0
   11.1592    6.9454    0.0000 C   0  0
   10.4421    7.3550    0.0000 C   0  0
    9.7250    6.9454    0.0000 C   0  0
    9.0079    7.3550    0.0000 C   0  0
    8.2907    6.9454    0.0000 C   0  0
    7.5736    7.3550    0.0000 C   0  0
    6.8565    6.9454    0.0000 C   0  0
    6.1394    7.3550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010053

> <Synonyms>
LMGL02010053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010053

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22705

> <Molecular_Formula>
C40H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.584925

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   20.5417    6.9572    0.0000 O   0  0
   19.8260    7.3693    0.0000 C   0  0
   19.1099    6.9572    0.0000 C   0  0  1  0  0  0
   18.3942    7.3693    0.0000 C   0  0
   17.6782    6.9572    0.0000 O   0  0
   16.9624    7.3693    0.0000 C   0  0
   16.9624    8.1967    0.0000 O   0  0
   18.6962    6.2412    0.0000 O   0  0
   17.9804    5.8276    0.0000 C   0  0
   17.9804    5.0000    0.0000 O   0  0
   17.2647    6.2412    0.0000 C   0  0
   16.2466    6.9572    0.0000 C   0  0
   16.5435    5.8276    0.0000 C   0  0
   15.8220    6.2412    0.0000 C   0  0
   15.1006    5.8276    0.0000 C   0  0
   14.3791    6.2412    0.0000 C   0  0
   13.6576    5.8276    0.0000 C   0  0
   12.9361    6.2412    0.0000 C   0  0
   12.2147    5.8276    0.0000 C   0  0
   11.4932    6.2412    0.0000 C   0  0
   10.7717    5.8276    0.0000 C   0  0
   10.0503    6.2412    0.0000 C   0  0
    9.3288    5.8276    0.0000 C   0  0
    8.6073    6.2412    0.0000 C   0  0
    7.8859    5.8276    0.0000 C   0  0
    7.1644    6.2412    0.0000 C   0  0
    6.4429    5.8276    0.0000 C   0  0
    5.7215    6.2412    0.0000 C   0  0
    5.0000    5.8276    0.0000 C   0  0
   15.5254    7.3693    0.0000 C   0  0
   14.8039    6.9572    0.0000 C   0  0
   14.0825    7.3693    0.0000 C   0  0
   13.3610    6.9572    0.0000 C   0  0
   12.6395    7.3693    0.0000 C   0  0
   11.9181    6.9572    0.0000 C   0  0
   11.1966    7.3693    0.0000 C   0  0
   10.4751    7.3693    0.0000 C   0  0
    9.7537    6.9572    0.0000 C   0  0
    9.0322    7.3693    0.0000 C   0  0
    8.3107    7.3693    0.0000 C   0  0
    7.5893    6.9572    0.0000 C   0  0
    6.8678    7.3693    0.0000 C   0  0
    6.1463    6.9572    0.0000 C   0  0
    5.4249    7.3693    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010058

> <Synonyms>
LMGL02010058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010058

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22706

> <Molecular_Formula>
C39H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.537975

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.2125    6.9511    0.0000 O   0  0
   20.4990    7.3619    0.0000 C   0  0
   19.7852    6.9511    0.0000 C   0  0  1  0  0  0
   19.0716    7.3619    0.0000 C   0  0
   18.3579    6.9511    0.0000 O   0  0
   17.6444    7.3619    0.0000 C   0  0
   17.6444    8.1867    0.0000 O   0  0
   19.3727    6.2374    0.0000 O   0  0
   18.6592    5.8250    0.0000 C   0  0
   18.6592    5.0000    0.0000 O   0  0
   17.9457    6.2374    0.0000 C   0  0
   16.9308    6.9511    0.0000 C   0  0
   17.2267    5.8250    0.0000 C   0  0
   16.5075    6.2374    0.0000 C   0  0
   15.7883    5.8250    0.0000 C   0  0
   15.0691    6.2374    0.0000 C   0  0
   14.3499    5.8250    0.0000 C   0  0
   13.6306    6.2374    0.0000 C   0  0
   12.9114    5.8250    0.0000 C   0  0
   12.1922    6.2374    0.0000 C   0  0
   11.4730    5.8250    0.0000 C   0  0
   10.7538    6.2374    0.0000 C   0  0
   10.0345    5.8250    0.0000 C   0  0
    9.3153    6.2374    0.0000 C   0  0
    8.5961    5.8250    0.0000 C   0  0
    7.8769    6.2374    0.0000 C   0  0
    7.1577    5.8250    0.0000 C   0  0
    6.4384    6.2374    0.0000 C   0  0
    5.7192    5.8250    0.0000 C   0  0
    5.0000    6.2374    0.0000 C   0  0
   16.2118    7.3619    0.0000 C   0  0
   15.4926    6.9511    0.0000 C   0  0
   14.7734    7.3619    0.0000 C   0  0
   14.0542    6.9511    0.0000 C   0  0
   13.3350    7.3619    0.0000 C   0  0
   12.6157    6.9511    0.0000 C   0  0
   11.8965    7.3619    0.0000 C   0  0
   11.1773    7.3619    0.0000 C   0  0
   10.4581    6.9511    0.0000 C   0  0
    9.7389    7.3619    0.0000 C   0  0
    9.0196    6.9511    0.0000 C   0  0
    8.3004    7.3619    0.0000 C   0  0
    7.5812    6.9511    0.0000 C   0  0
    6.8620    7.3619    0.0000 C   0  0
    6.1428    6.9511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010059

> <Synonyms>
LMGL02010059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010059

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22707

> <Molecular_Formula>
C40H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.569275

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.2128    6.9511    0.0000 O   0  0
   20.4993    7.3620    0.0000 C   0  0
   19.7855    6.9511    0.0000 C   0  0  1  0  0  0
   19.0719    7.3620    0.0000 C   0  0
   18.3582    6.9511    0.0000 O   0  0
   17.6446    7.3620    0.0000 C   0  0
   17.6446    8.1868    0.0000 O   0  0
   19.3730    6.2374    0.0000 O   0  0
   18.6595    5.8250    0.0000 C   0  0
   18.6595    5.0000    0.0000 O   0  0
   17.9459    6.2374    0.0000 C   0  0
   16.9310    6.9511    0.0000 C   0  0
   17.2270    5.8250    0.0000 C   0  0
   16.5077    6.2374    0.0000 C   0  0
   15.7885    5.8250    0.0000 C   0  0
   15.0693    6.2374    0.0000 C   0  0
   14.3500    5.8250    0.0000 C   0  0
   13.6308    6.2374    0.0000 C   0  0
   12.9116    5.8250    0.0000 C   0  0
   12.1923    6.2374    0.0000 C   0  0
   11.4731    5.8250    0.0000 C   0  0
   10.7539    5.8250    0.0000 C   0  0
   10.0346    6.2374    0.0000 C   0  0
    9.3154    5.8250    0.0000 C   0  0
    8.5962    6.2374    0.0000 C   0  0
    7.8769    5.8250    0.0000 C   0  0
    7.1577    6.2374    0.0000 C   0  0
    6.4385    5.8250    0.0000 C   0  0
    5.7192    6.2374    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   16.2121    7.3620    0.0000 C   0  0
   15.4928    6.9511    0.0000 C   0  0
   14.7736    7.3620    0.0000 C   0  0
   14.0544    6.9511    0.0000 C   0  0
   13.3351    7.3620    0.0000 C   0  0
   12.6159    6.9511    0.0000 C   0  0
   11.8967    7.3620    0.0000 C   0  0
   11.1774    6.9511    0.0000 C   0  0
   10.4582    7.3620    0.0000 C   0  0
    9.7390    6.9511    0.0000 C   0  0
    9.0197    7.3620    0.0000 C   0  0
    8.3005    6.9511    0.0000 C   0  0
    7.5813    7.3620    0.0000 C   0  0
    6.8620    6.9511    0.0000 C   0  0
    6.1428    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010060

> <Synonyms>
LMGL02010060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010060

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22708

> <Molecular_Formula>
C40H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.569275

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   20.7430    6.9454    0.0000 O   0  0
   20.0316    7.3551    0.0000 C   0  0
   19.3198    6.9454    0.0000 C   0  0  1  0  0  0
   18.6084    7.3551    0.0000 C   0  0
   17.8967    6.9454    0.0000 O   0  0
   17.1853    7.3551    0.0000 C   0  0
   17.1853    8.1775    0.0000 O   0  0
   18.9086    6.2338    0.0000 O   0  0
   18.1971    5.8226    0.0000 C   0  0
   18.1971    5.0000    0.0000 O   0  0
   17.4857    6.2338    0.0000 C   0  0
   16.4737    6.9454    0.0000 C   0  0
   16.7689    5.8226    0.0000 C   0  0
   16.0517    6.2338    0.0000 C   0  0
   15.3346    5.8226    0.0000 C   0  0
   14.6175    6.2338    0.0000 C   0  0
   13.9003    5.8226    0.0000 C   0  0
   13.1832    6.2338    0.0000 C   0  0
   12.4661    5.8226    0.0000 C   0  0
   11.7490    6.2338    0.0000 C   0  0
   11.0318    5.8226    0.0000 C   0  0
   10.3147    6.2338    0.0000 C   0  0
    9.5976    5.8226    0.0000 C   0  0
    8.8805    6.2338    0.0000 C   0  0
    8.1633    5.8226    0.0000 C   0  0
    7.4462    6.2338    0.0000 C   0  0
    6.7291    5.8226    0.0000 C   0  0
    6.0119    6.2338    0.0000 C   0  0
    5.2948    5.8226    0.0000 C   0  0
   15.7569    7.3551    0.0000 C   0  0
   15.0398    6.9454    0.0000 C   0  0
   14.3226    7.3551    0.0000 C   0  0
   13.6055    6.9454    0.0000 C   0  0
   12.8884    7.3551    0.0000 C   0  0
   12.1713    6.9454    0.0000 C   0  0
   11.4541    7.3551    0.0000 C   0  0
   10.7370    6.9454    0.0000 C   0  0
   10.0199    7.3551    0.0000 C   0  0
    9.3028    6.9454    0.0000 C   0  0
    8.5856    7.3551    0.0000 C   0  0
    7.8685    6.9454    0.0000 C   0  0
    7.1514    7.3551    0.0000 C   0  0
    6.4343    6.9454    0.0000 C   0  0
    5.7171    7.3551    0.0000 C   0  0
    5.0000    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010065

> <Synonyms>
LMGL02010065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010065

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22709

> <Molecular_Formula>
C40H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.584925

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.2603    6.9568    0.0000 O   0  0
   20.5447    7.3689    0.0000 C   0  0
   19.8287    6.9568    0.0000 C   0  0  1  0  0  0
   19.1131    7.3689    0.0000 C   0  0
   18.3973    6.9568    0.0000 O   0  0
   17.6816    7.3689    0.0000 C   0  0
   17.6816    8.1961    0.0000 O   0  0
   19.4151    6.2410    0.0000 O   0  0
   18.6994    5.8274    0.0000 C   0  0
   18.6994    5.0000    0.0000 O   0  0
   17.9838    6.2410    0.0000 C   0  0
   16.9659    6.9568    0.0000 C   0  0
   17.2628    5.8274    0.0000 C   0  0
   16.5414    6.2410    0.0000 C   0  0
   15.8201    5.8274    0.0000 C   0  0
   15.0987    6.2410    0.0000 C   0  0
   14.3774    5.8274    0.0000 C   0  0
   13.6561    6.2410    0.0000 C   0  0
   12.9347    5.8274    0.0000 C   0  0
   12.2134    6.2410    0.0000 C   0  0
   11.4921    5.8274    0.0000 C   0  0
   10.7707    6.2410    0.0000 C   0  0
   10.0494    5.8274    0.0000 C   0  0
    9.3280    6.2410    0.0000 C   0  0
    8.6067    5.8274    0.0000 C   0  0
    7.8854    6.2410    0.0000 C   0  0
    7.1640    5.8274    0.0000 C   0  0
    6.4427    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   16.2449    7.3689    0.0000 C   0  0
   15.5235    6.9568    0.0000 C   0  0
   14.8022    7.3689    0.0000 C   0  0
   14.0809    6.9568    0.0000 C   0  0
   13.3595    7.3689    0.0000 C   0  0
   12.6382    6.9568    0.0000 C   0  0
   11.9168    7.3689    0.0000 C   0  0
   11.1955    7.3689    0.0000 C   0  0
   10.4742    6.9568    0.0000 C   0  0
    9.7528    7.3689    0.0000 C   0  0
    9.0315    7.3689    0.0000 C   0  0
    8.3101    6.9568    0.0000 C   0  0
    7.5888    7.3689    0.0000 C   0  0
    6.8675    6.9568    0.0000 C   0  0
    6.1461    7.3689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010066

> <Synonyms>
LMGL02010066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010066

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22710

> <Molecular_Formula>
C40H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.2606    6.9569    0.0000 O   0  0
   20.5450    7.3689    0.0000 C   0  0
   19.8290    6.9569    0.0000 C   0  0  1  0  0  0
   19.1134    7.3689    0.0000 C   0  0
   18.3975    6.9569    0.0000 O   0  0
   17.6819    7.3689    0.0000 C   0  0
   17.6819    8.1962    0.0000 O   0  0
   19.4153    6.2410    0.0000 O   0  0
   18.6997    5.8275    0.0000 C   0  0
   18.6997    5.0000    0.0000 O   0  0
   17.9841    6.2410    0.0000 C   0  0
   16.9662    6.9569    0.0000 C   0  0
   17.2630    5.8275    0.0000 C   0  0
   16.5417    6.2410    0.0000 C   0  0
   15.8203    5.8275    0.0000 C   0  0
   15.0989    6.2410    0.0000 C   0  0
   14.3776    5.8275    0.0000 C   0  0
   13.6562    6.2410    0.0000 C   0  0
   12.9349    5.8275    0.0000 C   0  0
   12.2135    6.2410    0.0000 C   0  0
   11.4922    5.8275    0.0000 C   0  0
   10.7708    5.8275    0.0000 C   0  0
   10.0495    6.2410    0.0000 C   0  0
    9.3281    5.8275    0.0000 C   0  0
    8.6068    6.2410    0.0000 C   0  0
    7.8854    5.8275    0.0000 C   0  0
    7.1641    6.2410    0.0000 C   0  0
    6.4427    5.8275    0.0000 C   0  0
    5.7214    6.2410    0.0000 C   0  0
    5.0000    5.8275    0.0000 C   0  0
   16.2451    7.3689    0.0000 C   0  0
   15.5237    6.9569    0.0000 C   0  0
   14.8024    7.3689    0.0000 C   0  0
   14.0810    6.9569    0.0000 C   0  0
   13.3597    7.3689    0.0000 C   0  0
   12.6383    6.9569    0.0000 C   0  0
   11.9170    7.3689    0.0000 C   0  0
   11.1956    7.3689    0.0000 C   0  0
   10.4743    6.9569    0.0000 C   0  0
    9.7529    7.3689    0.0000 C   0  0
    9.0316    6.9569    0.0000 C   0  0
    8.3102    7.3689    0.0000 C   0  0
    7.5889    6.9569    0.0000 C   0  0
    6.8675    7.3689    0.0000 C   0  0
    6.1462    6.9569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010067

> <Synonyms>
LMGL02010067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010067

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22711

> <Molecular_Formula>
C40H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.2609    6.9569    0.0000 O   0  0
   20.5453    7.3690    0.0000 C   0  0
   19.8293    6.9569    0.0000 C   0  0  1  0  0  0
   19.1137    7.3690    0.0000 C   0  0
   18.3978    6.9569    0.0000 O   0  0
   17.6821    7.3690    0.0000 C   0  0
   17.6821    8.1963    0.0000 O   0  0
   19.4156    6.2411    0.0000 O   0  0
   18.7000    5.8275    0.0000 C   0  0
   18.7000    5.0000    0.0000 O   0  0
   17.9843    6.2411    0.0000 C   0  0
   16.9664    6.9569    0.0000 C   0  0
   17.2633    5.8275    0.0000 C   0  0
   16.5419    6.2411    0.0000 C   0  0
   15.8205    5.8275    0.0000 C   0  0
   15.0992    6.2411    0.0000 C   0  0
   14.3778    5.8275    0.0000 C   0  0
   13.6564    6.2411    0.0000 C   0  0
   12.9350    5.8275    0.0000 C   0  0
   12.2137    6.2411    0.0000 C   0  0
   11.4923    5.8275    0.0000 C   0  0
   10.7709    5.8275    0.0000 C   0  0
   10.0496    6.2411    0.0000 C   0  0
    9.3282    5.8275    0.0000 C   0  0
    8.6068    5.8275    0.0000 C   0  0
    7.8855    6.2411    0.0000 C   0  0
    7.1641    5.8275    0.0000 C   0  0
    6.4427    6.2411    0.0000 C   0  0
    5.7214    5.8275    0.0000 C   0  0
    5.0000    6.2411    0.0000 C   0  0
   16.2453    7.3690    0.0000 C   0  0
   15.5240    6.9569    0.0000 C   0  0
   14.8026    7.3690    0.0000 C   0  0
   14.0812    6.9569    0.0000 C   0  0
   13.3599    7.3690    0.0000 C   0  0
   12.6385    6.9569    0.0000 C   0  0
   11.9171    7.3690    0.0000 C   0  0
   11.1957    6.9569    0.0000 C   0  0
   10.4744    7.3690    0.0000 C   0  0
    9.7530    6.9569    0.0000 C   0  0
    9.0316    7.3690    0.0000 C   0  0
    8.3103    6.9569    0.0000 C   0  0
    7.5889    7.3690    0.0000 C   0  0
    6.8675    6.9569    0.0000 C   0  0
    6.1462    7.3690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010068

> <Synonyms>
LMGL02010068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22712

> <Molecular_Formula>
C40H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   20.7893    6.9511    0.0000 O   0  0
   20.0757    7.3620    0.0000 C   0  0
   19.3619    6.9511    0.0000 C   0  0  1  0  0  0
   18.6484    7.3620    0.0000 C   0  0
   17.9346    6.9511    0.0000 O   0  0
   17.2211    7.3620    0.0000 C   0  0
   17.2211    8.1868    0.0000 O   0  0
   18.9494    6.2374    0.0000 O   0  0
   18.2359    5.8250    0.0000 C   0  0
   18.2359    5.0000    0.0000 O   0  0
   17.5224    6.2374    0.0000 C   0  0
   16.5074    6.9511    0.0000 C   0  0
   16.8034    5.8250    0.0000 C   0  0
   16.0842    6.2374    0.0000 C   0  0
   15.3650    5.8250    0.0000 C   0  0
   14.6457    6.2374    0.0000 C   0  0
   13.9265    5.8250    0.0000 C   0  0
   13.2073    6.2374    0.0000 C   0  0
   12.4880    5.8250    0.0000 C   0  0
   11.7688    6.2374    0.0000 C   0  0
   11.0496    5.8250    0.0000 C   0  0
   10.3303    6.2374    0.0000 C   0  0
    9.6111    5.8250    0.0000 C   0  0
    8.8919    6.2374    0.0000 C   0  0
    8.1726    5.8250    0.0000 C   0  0
    7.4534    6.2374    0.0000 C   0  0
    6.7342    5.8250    0.0000 C   0  0
    6.0149    6.2374    0.0000 C   0  0
    5.2957    5.8250    0.0000 C   0  0
   15.7885    7.3620    0.0000 C   0  0
   15.0693    6.9511    0.0000 C   0  0
   14.3500    7.3620    0.0000 C   0  0
   13.6308    6.9511    0.0000 C   0  0
   12.9116    7.3620    0.0000 C   0  0
   12.1923    6.9511    0.0000 C   0  0
   11.4731    7.3620    0.0000 C   0  0
   10.7539    7.3620    0.0000 C   0  0
   10.0346    6.9511    0.0000 C   0  0
    9.3154    7.3620    0.0000 C   0  0
    8.5962    6.9511    0.0000 C   0  0
    7.8769    7.3620    0.0000 C   0  0
    7.1577    6.9511    0.0000 C   0  0
    6.4385    7.3620    0.0000 C   0  0
    5.7192    6.9511    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010072

> <Synonyms>
LMGL02010072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22713

> <Molecular_Formula>
C40H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.569275

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.3087    6.9627    0.0000 O   0  0
   20.5909    7.3759    0.0000 C   0  0
   19.8729    6.9627    0.0000 C   0  0  1  0  0  0
   19.1551    7.3759    0.0000 C   0  0
   18.4371    6.9627    0.0000 O   0  0
   17.7194    7.3759    0.0000 C   0  0
   17.7194    8.2056    0.0000 O   0  0
   19.4580    6.2447    0.0000 O   0  0
   18.7402    5.8299    0.0000 C   0  0
   18.7402    5.0000    0.0000 O   0  0
   18.0224    6.2447    0.0000 C   0  0
   17.0015    6.9627    0.0000 C   0  0
   17.2993    5.8299    0.0000 C   0  0
   16.5758    6.2447    0.0000 C   0  0
   15.8523    5.8299    0.0000 C   0  0
   15.1288    6.2447    0.0000 C   0  0
   14.4053    5.8299    0.0000 C   0  0
   13.6818    6.2447    0.0000 C   0  0
   12.9583    5.8299    0.0000 C   0  0
   12.2349    6.2447    0.0000 C   0  0
   11.5114    5.8299    0.0000 C   0  0
   10.7879    5.8299    0.0000 C   0  0
   10.0644    6.2447    0.0000 C   0  0
    9.3409    5.8299    0.0000 C   0  0
    8.6174    6.2447    0.0000 C   0  0
    7.8939    5.8299    0.0000 C   0  0
    7.1705    6.2447    0.0000 C   0  0
    6.4470    5.8299    0.0000 C   0  0
    5.7235    6.2447    0.0000 C   0  0
    5.0000    5.8299    0.0000 C   0  0
   16.2783    7.3759    0.0000 C   0  0
   15.5548    6.9627    0.0000 C   0  0
   14.8314    7.3759    0.0000 C   0  0
   14.1079    6.9627    0.0000 C   0  0
   13.3844    7.3759    0.0000 C   0  0
   12.6609    6.9627    0.0000 C   0  0
   11.9374    7.3759    0.0000 C   0  0
   11.2139    7.3759    0.0000 C   0  0
   10.4905    6.9627    0.0000 C   0  0
    9.7670    7.3759    0.0000 C   0  0
    9.0435    7.3759    0.0000 C   0  0
    8.3200    6.9627    0.0000 C   0  0
    7.5965    7.3759    0.0000 C   0  0
    6.8730    6.9627    0.0000 C   0  0
    6.1495    7.3759    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010074

> <Synonyms>
LMGL02010074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010074

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22714

> <Molecular_Formula>
C40H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.537975

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.3090    6.9627    0.0000 O   0  0
   20.5912    7.3760    0.0000 C   0  0
   19.8732    6.9627    0.0000 C   0  0  1  0  0  0
   19.1554    7.3760    0.0000 C   0  0
   18.4374    6.9627    0.0000 O   0  0
   17.7196    7.3760    0.0000 C   0  0
   17.7196    8.2057    0.0000 O   0  0
   19.4582    6.2447    0.0000 O   0  0
   18.7405    5.8299    0.0000 C   0  0
   18.7405    5.0000    0.0000 O   0  0
   18.0227    6.2447    0.0000 C   0  0
   17.0018    6.9627    0.0000 C   0  0
   17.2995    5.8299    0.0000 C   0  0
   16.5760    6.2447    0.0000 C   0  0
   15.8525    5.8299    0.0000 C   0  0
   15.1290    6.2447    0.0000 C   0  0
   14.4055    5.8299    0.0000 C   0  0
   13.6820    6.2447    0.0000 C   0  0
   12.9585    5.8299    0.0000 C   0  0
   12.2350    6.2447    0.0000 C   0  0
   11.5115    5.8299    0.0000 C   0  0
   10.7880    5.8299    0.0000 C   0  0
   10.0645    6.2447    0.0000 C   0  0
    9.3410    5.8299    0.0000 C   0  0
    8.6175    5.8299    0.0000 C   0  0
    7.8940    6.2447    0.0000 C   0  0
    7.1705    5.8299    0.0000 C   0  0
    6.4470    6.2447    0.0000 C   0  0
    5.7235    5.8299    0.0000 C   0  0
    5.0000    6.2447    0.0000 C   0  0
   16.2786    7.3760    0.0000 C   0  0
   15.5551    6.9627    0.0000 C   0  0
   14.8316    7.3760    0.0000 C   0  0
   14.1081    6.9627    0.0000 C   0  0
   13.3846    7.3760    0.0000 C   0  0
   12.6611    6.9627    0.0000 C   0  0
   11.9376    7.3760    0.0000 C   0  0
   11.2141    7.3760    0.0000 C   0  0
   10.4906    6.9627    0.0000 C   0  0
    9.7671    7.3760    0.0000 C   0  0
    9.0436    6.9627    0.0000 C   0  0
    8.3201    7.3760    0.0000 C   0  0
    7.5966    6.9627    0.0000 C   0  0
    6.8731    7.3760    0.0000 C   0  0
    6.1496    6.9627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010075

> <Synonyms>
LMGL02010075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010075

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22715

> <Molecular_Formula>
C40H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.537975

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.3093    6.9627    0.0000 O   0  0
   20.5915    7.3760    0.0000 C   0  0
   19.8735    6.9627    0.0000 C   0  0  1  0  0  0
   19.1557    7.3760    0.0000 C   0  0
   18.4377    6.9627    0.0000 O   0  0
   17.7199    7.3760    0.0000 C   0  0
   17.7199    8.2058    0.0000 O   0  0
   19.4585    6.2447    0.0000 O   0  0
   18.7407    5.8299    0.0000 C   0  0
   18.7407    5.0000    0.0000 O   0  0
   18.0230    6.2447    0.0000 C   0  0
   17.0020    6.9627    0.0000 C   0  0
   17.2997    5.8299    0.0000 C   0  0
   16.5762    6.2447    0.0000 C   0  0
   15.8527    5.8299    0.0000 C   0  0
   15.1292    6.2447    0.0000 C   0  0
   14.4057    5.8299    0.0000 C   0  0
   13.6822    6.2447    0.0000 C   0  0
   12.9587    6.2447    0.0000 C   0  0
   12.2351    5.8299    0.0000 C   0  0
   11.5116    6.2447    0.0000 C   0  0
   10.7881    6.2447    0.0000 C   0  0
   10.0646    5.8299    0.0000 C   0  0
    9.3411    6.2447    0.0000 C   0  0
    8.6176    6.2447    0.0000 C   0  0
    7.8941    5.8299    0.0000 C   0  0
    7.1705    6.2447    0.0000 C   0  0
    6.4470    5.8299    0.0000 C   0  0
    5.7235    6.2447    0.0000 C   0  0
    5.0000    5.8299    0.0000 C   0  0
   16.2788    7.3760    0.0000 C   0  0
   15.5553    6.9627    0.0000 C   0  0
   14.8318    7.3760    0.0000 C   0  0
   14.1082    6.9627    0.0000 C   0  0
   13.3847    7.3760    0.0000 C   0  0
   12.6612    6.9627    0.0000 C   0  0
   11.9377    7.3760    0.0000 C   0  0
   11.2142    6.9627    0.0000 C   0  0
   10.4907    7.3760    0.0000 C   0  0
    9.7672    6.9627    0.0000 C   0  0
    9.0436    7.3760    0.0000 C   0  0
    8.3201    6.9627    0.0000 C   0  0
    7.5966    7.3760    0.0000 C   0  0
    6.8731    6.9627    0.0000 C   0  0
    6.1496    7.3760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010076

> <Synonyms>
LMGL02010076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22716

> <Molecular_Formula>
C40H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.537975

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   20.8358    6.9569    0.0000 O   0  0
   20.1202    7.3689    0.0000 C   0  0
   19.4042    6.9569    0.0000 C   0  0  1  0  0  0
   18.6886    7.3689    0.0000 C   0  0
   17.9727    6.9569    0.0000 O   0  0
   17.2571    7.3689    0.0000 C   0  0
   17.2571    8.1962    0.0000 O   0  0
   18.9906    6.2410    0.0000 O   0  0
   18.2749    5.8275    0.0000 C   0  0
   18.2749    5.0000    0.0000 O   0  0
   17.5593    6.2410    0.0000 C   0  0
   16.5414    6.9569    0.0000 C   0  0
   16.8382    5.8275    0.0000 C   0  0
   16.1169    6.2410    0.0000 C   0  0
   15.3955    5.8275    0.0000 C   0  0
   14.6742    6.2410    0.0000 C   0  0
   13.9528    5.8275    0.0000 C   0  0
   13.2314    6.2410    0.0000 C   0  0
   12.5101    5.8275    0.0000 C   0  0
   11.7887    6.2410    0.0000 C   0  0
   11.0674    5.8275    0.0000 C   0  0
   10.3460    6.2410    0.0000 C   0  0
    9.6247    5.8275    0.0000 C   0  0
    8.9033    6.2410    0.0000 C   0  0
    8.1820    5.8275    0.0000 C   0  0
    7.4606    6.2410    0.0000 C   0  0
    6.7393    5.8275    0.0000 C   0  0
    6.0179    6.2410    0.0000 C   0  0
    5.2966    5.8275    0.0000 C   0  0
   15.8203    7.3689    0.0000 C   0  0
   15.0989    6.9569    0.0000 C   0  0
   14.3776    7.3689    0.0000 C   0  0
   13.6562    6.9569    0.0000 C   0  0
   12.9349    7.3689    0.0000 C   0  0
   12.2135    6.9569    0.0000 C   0  0
   11.4922    7.3689    0.0000 C   0  0
   10.7708    7.3689    0.0000 C   0  0
   10.0495    6.9569    0.0000 C   0  0
    9.3281    7.3689    0.0000 C   0  0
    8.6068    7.3689    0.0000 C   0  0
    7.8854    6.9569    0.0000 C   0  0
    7.1641    7.3689    0.0000 C   0  0
    6.4427    6.9569    0.0000 C   0  0
    5.7214    7.3689    0.0000 C   0  0
    5.0000    6.9569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010080

> <Synonyms>
LMGL02010080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010080

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22717

> <Molecular_Formula>
C40H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.553625

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.3573    6.9685    0.0000 O   0  0
   20.6374    7.3830    0.0000 C   0  0
   19.9172    6.9685    0.0000 C   0  0  1  0  0  0
   19.1973    7.3830    0.0000 C   0  0
   18.4772    6.9685    0.0000 O   0  0
   17.7573    7.3830    0.0000 C   0  0
   17.7573    8.2152    0.0000 O   0  0
   19.5011    6.2484    0.0000 O   0  0
   18.7812    5.8324    0.0000 C   0  0
   18.7812    5.0000    0.0000 O   0  0
   18.0613    6.2484    0.0000 C   0  0
   17.0373    6.9685    0.0000 C   0  0
   17.3360    5.8324    0.0000 C   0  0
   16.6103    6.2484    0.0000 C   0  0
   15.8847    5.8324    0.0000 C   0  0
   15.1590    6.2484    0.0000 C   0  0
   14.4334    5.8324    0.0000 C   0  0
   13.7077    6.2484    0.0000 C   0  0
   12.9821    5.8324    0.0000 C   0  0
   12.2564    6.2484    0.0000 C   0  0
   11.5308    5.8324    0.0000 C   0  0
   10.8052    5.8324    0.0000 C   0  0
   10.0795    6.2484    0.0000 C   0  0
    9.3539    5.8324    0.0000 C   0  0
    8.6282    5.8324    0.0000 C   0  0
    7.9026    6.2484    0.0000 C   0  0
    7.1769    5.8324    0.0000 C   0  0
    6.4513    6.2484    0.0000 C   0  0
    5.7256    5.8324    0.0000 C   0  0
    5.0000    6.2484    0.0000 C   0  0
   16.3120    7.3830    0.0000 C   0  0
   15.5864    6.9685    0.0000 C   0  0
   14.8607    7.3830    0.0000 C   0  0
   14.1351    6.9685    0.0000 C   0  0
   13.4094    7.3830    0.0000 C   0  0
   12.6838    6.9685    0.0000 C   0  0
   11.9581    7.3830    0.0000 C   0  0
   11.2325    7.3830    0.0000 C   0  0
   10.5068    6.9685    0.0000 C   0  0
    9.7812    7.3830    0.0000 C   0  0
    9.0555    7.3830    0.0000 C   0  0
    8.3299    6.9685    0.0000 C   0  0
    7.6043    7.3830    0.0000 C   0  0
    6.8786    6.9685    0.0000 C   0  0
    6.1530    7.3830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010083

> <Synonyms>
LMGL02010083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010083

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22718

> <Molecular_Formula>
C40H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.522325

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.3577    6.9686    0.0000 O   0  0
   20.6378    7.3831    0.0000 C   0  0
   19.9175    6.9686    0.0000 C   0  0  1  0  0  0
   19.1976    7.3831    0.0000 C   0  0
   18.4775    6.9686    0.0000 O   0  0
   17.7576    7.3831    0.0000 C   0  0
   17.7576    8.2153    0.0000 O   0  0
   19.5014    6.2484    0.0000 O   0  0
   18.7815    5.8324    0.0000 C   0  0
   18.7815    5.0000    0.0000 O   0  0
   18.0616    6.2484    0.0000 C   0  0
   17.0376    6.9686    0.0000 C   0  0
   17.3362    5.8324    0.0000 C   0  0
   16.6106    6.2484    0.0000 C   0  0
   15.8849    5.8324    0.0000 C   0  0
   15.1592    6.2484    0.0000 C   0  0
   14.4336    5.8324    0.0000 C   0  0
   13.7079    6.2484    0.0000 C   0  0
   12.9823    6.2484    0.0000 C   0  0
   12.2566    5.8324    0.0000 C   0  0
   11.5309    6.2484    0.0000 C   0  0
   10.8053    6.2484    0.0000 C   0  0
   10.0796    5.8324    0.0000 C   0  0
    9.3540    6.2484    0.0000 C   0  0
    8.6283    6.2484    0.0000 C   0  0
    7.9026    5.8324    0.0000 C   0  0
    7.1770    6.2484    0.0000 C   0  0
    6.4513    5.8324    0.0000 C   0  0
    5.7257    6.2484    0.0000 C   0  0
    5.0000    5.8324    0.0000 C   0  0
   16.3122    7.3831    0.0000 C   0  0
   15.5866    6.9686    0.0000 C   0  0
   14.8609    7.3831    0.0000 C   0  0
   14.1352    6.9686    0.0000 C   0  0
   13.4096    7.3831    0.0000 C   0  0
   12.6839    6.9686    0.0000 C   0  0
   11.9583    7.3831    0.0000 C   0  0
   11.2326    7.3831    0.0000 C   0  0
   10.5069    6.9686    0.0000 C   0  0
    9.7813    7.3831    0.0000 C   0  0
    9.0556    6.9686    0.0000 C   0  0
    8.3300    7.3831    0.0000 C   0  0
    7.6043    6.9686    0.0000 C   0  0
    6.8787    7.3831    0.0000 C   0  0
    6.1530    6.9686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010084

> <Synonyms>
LMGL02010084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010084

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22719

> <Molecular_Formula>
C40H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.522325

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.3580    6.9686    0.0000 O   0  0
   20.6381    7.3831    0.0000 C   0  0
   19.9178    6.9686    0.0000 C   0  0  1  0  0  0
   19.1979    7.3831    0.0000 C   0  0
   18.4778    6.9686    0.0000 O   0  0
   17.7579    7.3831    0.0000 C   0  0
   17.7579    8.2153    0.0000 O   0  0
   19.5017    6.2485    0.0000 O   0  0
   18.7818    5.8324    0.0000 C   0  0
   18.7818    5.0000    0.0000 O   0  0
   18.0618    6.2485    0.0000 C   0  0
   17.0378    6.9686    0.0000 C   0  0
   17.3365    5.8324    0.0000 C   0  0
   16.6108    6.2485    0.0000 C   0  0
   15.8851    5.8324    0.0000 C   0  0
   15.1594    5.8324    0.0000 C   0  0
   14.4338    6.2485    0.0000 C   0  0
   13.7081    5.8324    0.0000 C   0  0
   12.9824    5.8324    0.0000 C   0  0
   12.2567    6.2485    0.0000 C   0  0
   11.5311    5.8324    0.0000 C   0  0
   10.8054    5.8324    0.0000 C   0  0
   10.0797    6.2485    0.0000 C   0  0
    9.3540    5.8324    0.0000 C   0  0
    8.6284    5.8324    0.0000 C   0  0
    7.9027    6.2485    0.0000 C   0  0
    7.1770    5.8324    0.0000 C   0  0
    6.4513    6.2485    0.0000 C   0  0
    5.7257    5.8324    0.0000 C   0  0
    5.0000    6.2485    0.0000 C   0  0
   16.3125    7.3831    0.0000 C   0  0
   15.5868    6.9686    0.0000 C   0  0
   14.8611    7.3831    0.0000 C   0  0
   14.1354    6.9686    0.0000 C   0  0
   13.4098    7.3831    0.0000 C   0  0
   12.6841    6.9686    0.0000 C   0  0
   11.9584    7.3831    0.0000 C   0  0
   11.2327    6.9686    0.0000 C   0  0
   10.5071    7.3831    0.0000 C   0  0
    9.7814    6.9686    0.0000 C   0  0
    9.0557    7.3831    0.0000 C   0  0
    8.3300    6.9686    0.0000 C   0  0
    7.6044    7.3831    0.0000 C   0  0
    6.8787    6.9686    0.0000 C   0  0
    6.1530    7.3831    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010085

> <Synonyms>
LMGL02010085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010085

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22720

> <Molecular_Formula>
C40H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.522325

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.8818    6.9453    0.0000 O   0  0
   21.1704    7.3550    0.0000 C   0  0
   20.4586    6.9453    0.0000 C   0  0  1  0  0  0
   19.7472    7.3550    0.0000 C   0  0
   19.0356    6.9453    0.0000 O   0  0
   18.3242    7.3550    0.0000 C   0  0
   18.3242    8.1773    0.0000 O   0  0
   20.0474    6.2337    0.0000 O   0  0
   19.3360    5.8226    0.0000 C   0  0
   19.3360    5.0000    0.0000 O   0  0
   18.6246    6.2337    0.0000 C   0  0
   17.6127    6.9453    0.0000 C   0  0
   17.9078    5.8226    0.0000 C   0  0
   17.1907    6.2337    0.0000 C   0  0
   16.4736    5.8226    0.0000 C   0  0
   15.7565    6.2337    0.0000 C   0  0
   15.0394    5.8226    0.0000 C   0  0
   14.3223    6.2337    0.0000 C   0  0
   13.6052    5.8226    0.0000 C   0  0
   12.8881    6.2337    0.0000 C   0  0
   12.1710    5.8226    0.0000 C   0  0
   11.4539    6.2337    0.0000 C   0  0
   10.7368    5.8226    0.0000 C   0  0
   10.0197    6.2337    0.0000 C   0  0
    9.3026    5.8226    0.0000 C   0  0
    8.5855    6.2337    0.0000 C   0  0
    7.8684    5.8226    0.0000 C   0  0
    7.1513    6.2337    0.0000 C   0  0
    6.4342    5.8226    0.0000 C   0  0
    5.7171    6.2337    0.0000 C   0  0
    5.0000    5.8226    0.0000 C   0  0
   16.8959    7.3550    0.0000 C   0  0
   16.1788    6.9453    0.0000 C   0  0
   15.4617    7.3550    0.0000 C   0  0
   14.7446    6.9453    0.0000 C   0  0
   14.0275    7.3550    0.0000 C   0  0
   13.3104    6.9453    0.0000 C   0  0
   12.5933    7.3550    0.0000 C   0  0
   11.8762    6.9453    0.0000 C   0  0
   11.1591    7.3550    0.0000 C   0  0
   10.4420    6.9453    0.0000 C   0  0
    9.7249    7.3550    0.0000 C   0  0
    9.0078    6.9453    0.0000 C   0  0
    8.2907    7.3550    0.0000 C   0  0
    7.5736    6.9453    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010087

> <Synonyms>
LMGL02010087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010087

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22721

> <Molecular_Formula>
C40H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.584925

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   20.8826    6.9627    0.0000 O   0  0
   20.1649    7.3759    0.0000 C   0  0
   19.4468    6.9627    0.0000 C   0  0  1  0  0  0
   18.7290    7.3759    0.0000 C   0  0
   18.0111    6.9627    0.0000 O   0  0
   17.2933    7.3759    0.0000 C   0  0
   17.2933    8.2056    0.0000 O   0  0
   19.0319    6.2447    0.0000 O   0  0
   18.3141    5.8299    0.0000 C   0  0
   18.3141    5.0000    0.0000 O   0  0
   17.5964    6.2447    0.0000 C   0  0
   16.5755    6.9627    0.0000 C   0  0
   16.8732    5.8299    0.0000 C   0  0
   16.1497    6.2447    0.0000 C   0  0
   15.4262    5.8299    0.0000 C   0  0
   14.7027    6.2447    0.0000 C   0  0
   13.9793    5.8299    0.0000 C   0  0
   13.2558    6.2447    0.0000 C   0  0
   12.5323    5.8299    0.0000 C   0  0
   11.8088    6.2447    0.0000 C   0  0
   11.0853    5.8299    0.0000 C   0  0
   10.3618    6.2447    0.0000 C   0  0
    9.6383    5.8299    0.0000 C   0  0
    8.9149    6.2447    0.0000 C   0  0
    8.1914    5.8299    0.0000 C   0  0
    7.4679    6.2447    0.0000 C   0  0
    6.7444    5.8299    0.0000 C   0  0
    6.0209    6.2447    0.0000 C   0  0
    5.2974    5.8299    0.0000 C   0  0
   15.8523    7.3759    0.0000 C   0  0
   15.1288    6.9627    0.0000 C   0  0
   14.4053    7.3759    0.0000 C   0  0
   13.6818    6.9627    0.0000 C   0  0
   12.9583    7.3759    0.0000 C   0  0
   12.2349    6.9627    0.0000 C   0  0
   11.5114    7.3759    0.0000 C   0  0
   10.7879    7.3759    0.0000 C   0  0
   10.0644    6.9627    0.0000 C   0  0
    9.3409    7.3759    0.0000 C   0  0
    8.6174    7.3759    0.0000 C   0  0
    7.8939    6.9627    0.0000 C   0  0
    7.1705    7.3759    0.0000 C   0  0
    6.4470    7.3759    0.0000 C   0  0
    5.7235    6.9627    0.0000 C   0  0
    5.0000    7.3759    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010088

> <Synonyms>
LMGL02010088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010088

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22722

> <Molecular_Formula>
C40H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.537975

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.4063    6.9744    0.0000 O   0  0
   20.6843    7.3902    0.0000 C   0  0
   19.9619    6.9744    0.0000 C   0  0  1  0  0  0
   19.2398    7.3902    0.0000 C   0  0
   18.5176    6.9744    0.0000 O   0  0
   17.7955    7.3902    0.0000 C   0  0
   17.7955    8.2248    0.0000 O   0  0
   19.5445    6.2521    0.0000 O   0  0
   18.8225    5.8349    0.0000 C   0  0
   18.8225    5.0000    0.0000 O   0  0
   18.1004    6.2521    0.0000 C   0  0
   17.0734    6.9744    0.0000 C   0  0
   17.3729    5.8349    0.0000 C   0  0
   16.6451    6.2521    0.0000 C   0  0
   15.9173    5.8349    0.0000 C   0  0
   15.1894    6.2521    0.0000 C   0  0
   14.4616    5.8349    0.0000 C   0  0
   13.7338    6.2521    0.0000 C   0  0
   13.0060    6.2521    0.0000 C   0  0
   12.2782    5.8349    0.0000 C   0  0
   11.5504    6.2521    0.0000 C   0  0
   10.8225    6.2521    0.0000 C   0  0
   10.0947    5.8349    0.0000 C   0  0
    9.3669    6.2521    0.0000 C   0  0
    8.6391    6.2521    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1835    6.2521    0.0000 C   0  0
    6.4556    5.8349    0.0000 C   0  0
    5.7278    6.2521    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   16.3459    7.3902    0.0000 C   0  0
   15.6180    6.9744    0.0000 C   0  0
   14.8902    7.3902    0.0000 C   0  0
   14.1624    6.9744    0.0000 C   0  0
   13.4346    7.3902    0.0000 C   0  0
   12.7068    6.9744    0.0000 C   0  0
   11.9790    7.3902    0.0000 C   0  0
   11.2511    7.3902    0.0000 C   0  0
   10.5233    6.9744    0.0000 C   0  0
    9.7955    7.3902    0.0000 C   0  0
    9.0677    7.3902    0.0000 C   0  0
    8.3399    6.9744    0.0000 C   0  0
    7.6121    7.3902    0.0000 C   0  0
    6.8842    6.9744    0.0000 C   0  0
    6.1564    7.3902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010092

> <Synonyms>
LMGL02010092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010092

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22723

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.4066    6.9744    0.0000 O   0  0
   20.6846    7.3902    0.0000 C   0  0
   19.9622    6.9744    0.0000 C   0  0  1  0  0  0
   19.2401    7.3902    0.0000 C   0  0
   18.5179    6.9744    0.0000 O   0  0
   17.7958    7.3902    0.0000 C   0  0
   17.7958    8.2249    0.0000 O   0  0
   19.5448    6.2522    0.0000 O   0  0
   18.8227    5.8349    0.0000 C   0  0
   18.8227    5.0000    0.0000 O   0  0
   18.1007    6.2522    0.0000 C   0  0
   17.0736    6.9744    0.0000 C   0  0
   17.3731    5.8349    0.0000 C   0  0
   16.6453    6.2522    0.0000 C   0  0
   15.9175    5.8349    0.0000 C   0  0
   15.1896    5.8349    0.0000 C   0  0
   14.4618    6.2522    0.0000 C   0  0
   13.7340    5.8349    0.0000 C   0  0
   13.0062    5.8349    0.0000 C   0  0
   12.2783    6.2522    0.0000 C   0  0
   11.5505    5.8349    0.0000 C   0  0
   10.8227    5.8349    0.0000 C   0  0
   10.0948    6.2522    0.0000 C   0  0
    9.3670    5.8349    0.0000 C   0  0
    8.6392    5.8349    0.0000 C   0  0
    7.9113    6.2522    0.0000 C   0  0
    7.1835    5.8349    0.0000 C   0  0
    6.4557    6.2522    0.0000 C   0  0
    5.7278    5.8349    0.0000 C   0  0
    5.0000    6.2522    0.0000 C   0  0
   16.3461    7.3902    0.0000 C   0  0
   15.6183    6.9744    0.0000 C   0  0
   14.8904    7.3902    0.0000 C   0  0
   14.1626    6.9744    0.0000 C   0  0
   13.4348    7.3902    0.0000 C   0  0
   12.7069    6.9744    0.0000 C   0  0
   11.9791    7.3902    0.0000 C   0  0
   11.2513    7.3902    0.0000 C   0  0
   10.5234    6.9744    0.0000 C   0  0
    9.7956    7.3902    0.0000 C   0  0
    9.0678    6.9744    0.0000 C   0  0
    8.3399    7.3902    0.0000 C   0  0
    7.6121    6.9744    0.0000 C   0  0
    6.8843    7.3902    0.0000 C   0  0
    6.1564    6.9744    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010093

> <Synonyms>
LMGL02010093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010093

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22724

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.4070    6.9745    0.0000 O   0  0
   20.6849    7.3903    0.0000 C   0  0
   19.9625    6.9745    0.0000 C   0  0  1  0  0  0
   19.2404    7.3903    0.0000 C   0  0
   18.5181    6.9745    0.0000 O   0  0
   17.7960    7.3903    0.0000 C   0  0
   17.7960    8.2250    0.0000 O   0  0
   19.5451    6.2522    0.0000 O   0  0
   18.8230    5.8349    0.0000 C   0  0
   18.8230    5.0000    0.0000 O   0  0
   18.1009    6.2522    0.0000 C   0  0
   17.0739    6.9745    0.0000 C   0  0
   17.3734    5.8349    0.0000 C   0  0
   16.6455    6.2522    0.0000 C   0  0
   15.9177    5.8349    0.0000 C   0  0
   15.1899    5.8349    0.0000 C   0  0
   14.4620    6.2522    0.0000 C   0  0
   13.7342    5.8349    0.0000 C   0  0
   13.0063    5.8349    0.0000 C   0  0
   12.2785    6.2522    0.0000 C   0  0
   11.5506    5.8349    0.0000 C   0  0
   10.8228    5.8349    0.0000 C   0  0
   10.0949    6.2522    0.0000 C   0  0
    9.3671    5.8349    0.0000 C   0  0
    8.6392    5.8349    0.0000 C   0  0
    7.9114    6.2522    0.0000 C   0  0
    7.1835    5.8349    0.0000 C   0  0
    6.4557    5.8349    0.0000 C   0  0
    5.7278    6.2522    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   16.3463    7.3903    0.0000 C   0  0
   15.6185    6.9745    0.0000 C   0  0
   14.8906    7.3903    0.0000 C   0  0
   14.1628    6.9745    0.0000 C   0  0
   13.4349    7.3903    0.0000 C   0  0
   12.7071    6.9745    0.0000 C   0  0
   11.9792    7.3903    0.0000 C   0  0
   11.2514    6.9745    0.0000 C   0  0
   10.5235    7.3903    0.0000 C   0  0
    9.7957    6.9745    0.0000 C   0  0
    9.0679    7.3903    0.0000 C   0  0
    8.3400    6.9745    0.0000 C   0  0
    7.6122    7.3903    0.0000 C   0  0
    6.8843    6.9745    0.0000 C   0  0
    6.1565    7.3903    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010094

> <Synonyms>
LMGL02010094

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010094

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22725

> <Molecular_Formula>
C40H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.506675

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.9314    6.9510    0.0000 O   0  0
   21.2179    7.3619    0.0000 C   0  0
   20.5041    6.9510    0.0000 C   0  0  1  0  0  0
   19.7906    7.3619    0.0000 C   0  0
   19.0768    6.9510    0.0000 O   0  0
   18.3633    7.3619    0.0000 C   0  0
   18.3633    8.1867    0.0000 O   0  0
   20.0916    6.2373    0.0000 O   0  0
   19.3781    5.8250    0.0000 C   0  0
   19.3781    5.0000    0.0000 O   0  0
   18.6646    6.2373    0.0000 C   0  0
   17.6497    6.9510    0.0000 C   0  0
   17.9457    5.8250    0.0000 C   0  0
   17.2265    6.2373    0.0000 C   0  0
   16.5073    5.8250    0.0000 C   0  0
   15.7881    6.2373    0.0000 C   0  0
   15.0689    5.8250    0.0000 C   0  0
   14.3497    6.2373    0.0000 C   0  0
   13.6305    5.8250    0.0000 C   0  0
   12.9113    6.2373    0.0000 C   0  0
   12.1921    5.8250    0.0000 C   0  0
   11.4728    6.2373    0.0000 C   0  0
   10.7536    5.8250    0.0000 C   0  0
   10.0344    6.2373    0.0000 C   0  0
    9.3152    5.8250    0.0000 C   0  0
    8.5960    6.2373    0.0000 C   0  0
    7.8768    5.8250    0.0000 C   0  0
    7.1576    6.2373    0.0000 C   0  0
    6.4384    5.8250    0.0000 C   0  0
    5.7192    6.2373    0.0000 C   0  0
    5.0000    5.8250    0.0000 C   0  0
   16.9308    7.3619    0.0000 C   0  0
   16.2116    6.9510    0.0000 C   0  0
   15.4924    7.3619    0.0000 C   0  0
   14.7732    6.9510    0.0000 C   0  0
   14.0540    7.3619    0.0000 C   0  0
   13.3348    6.9510    0.0000 C   0  0
   12.6156    7.3619    0.0000 C   0  0
   11.8964    7.3619    0.0000 C   0  0
   11.1772    6.9510    0.0000 C   0  0
   10.4580    7.3619    0.0000 C   0  0
    9.7388    6.9510    0.0000 C   0  0
    9.0196    7.3619    0.0000 C   0  0
    8.3004    6.9510    0.0000 C   0  0
    7.5811    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010095

> <Synonyms>
LMGL02010095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010095

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22726

> <Molecular_Formula>
C40H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.569275

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   21.4598    6.9454    0.0000 O   0  0
   20.7483    7.3550    0.0000 C   0  0
   20.0366    6.9454    0.0000 C   0  0  1  0  0  0
   19.3252    7.3550    0.0000 C   0  0
   18.6135    6.9454    0.0000 O   0  0
   17.9021    7.3550    0.0000 C   0  0
   17.9021    8.1774    0.0000 O   0  0
   19.6254    6.2337    0.0000 O   0  0
   18.9139    5.8226    0.0000 C   0  0
   18.9139    5.0000    0.0000 O   0  0
   18.2025    6.2337    0.0000 C   0  0
   17.1906    6.9454    0.0000 C   0  0
   17.4857    5.8226    0.0000 C   0  0
   16.7686    6.2337    0.0000 C   0  0
   16.0515    5.8226    0.0000 C   0  0
   15.3344    6.2337    0.0000 C   0  0
   14.6172    5.8226    0.0000 C   0  0
   13.9001    6.2337    0.0000 C   0  0
   13.1830    5.8226    0.0000 C   0  0
   12.4659    6.2337    0.0000 C   0  0
   11.7488    5.8226    0.0000 C   0  0
   11.0317    6.2337    0.0000 C   0  0
   10.3146    5.8226    0.0000 C   0  0
    9.5975    6.2337    0.0000 C   0  0
    8.8804    5.8226    0.0000 C   0  0
    8.1633    6.2337    0.0000 C   0  0
    7.4461    5.8226    0.0000 C   0  0
    6.7290    6.2337    0.0000 C   0  0
    6.0119    5.8226    0.0000 C   0  0
   16.4738    7.3550    0.0000 C   0  0
   15.7567    6.9454    0.0000 C   0  0
   15.0395    7.3550    0.0000 C   0  0
   14.3224    6.9454    0.0000 C   0  0
   13.6053    7.3550    0.0000 C   0  0
   12.8882    6.9454    0.0000 C   0  0
   12.1711    7.3550    0.0000 C   0  0
   11.4540    6.9454    0.0000 C   0  0
   10.7369    7.3550    0.0000 C   0  0
   10.0198    6.9454    0.0000 C   0  0
    9.3027    7.3550    0.0000 C   0  0
    8.5856    6.9454    0.0000 C   0  0
    7.8684    7.3550    0.0000 C   0  0
    7.1513    6.9454    0.0000 C   0  0
    6.4342    7.3550    0.0000 C   0  0
    5.7171    6.9454    0.0000 C   0  0
    5.0000    7.3550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010097

> <Synonyms>
LMGL02010097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010097

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
22727

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.4556    6.9803    0.0000 O   0  0
   20.7313    7.3973    0.0000 C   0  0
   20.0068    6.9803    0.0000 C   0  0  1  0  0  0
   19.2826    7.3973    0.0000 C   0  0
   18.5582    6.9803    0.0000 O   0  0
   17.8339    7.3973    0.0000 C   0  0
   17.8339    8.2345    0.0000 O   0  0
   19.5882    6.2559    0.0000 O   0  0
   18.8640    5.8374    0.0000 C   0  0
   18.8640    5.0000    0.0000 O   0  0
   18.1397    6.2559    0.0000 C   0  0
   17.1096    6.9803    0.0000 C   0  0
   17.4100    5.8374    0.0000 C   0  0
   16.6800    6.2559    0.0000 C   0  0
   15.9500    5.8374    0.0000 C   0  0
   15.2200    5.8374    0.0000 C   0  0
   14.4900    6.2559    0.0000 C   0  0
   13.7600    5.8374    0.0000 C   0  0
   13.0300    5.8374    0.0000 C   0  0
   12.3000    6.2559    0.0000 C   0  0
   11.5700    5.8374    0.0000 C   0  0
   10.8400    5.8374    0.0000 C   0  0
   10.1100    6.2559    0.0000 C   0  0
    9.3800    5.8374    0.0000 C   0  0
    8.6500    5.8374    0.0000 C   0  0
    7.9200    6.2559    0.0000 C   0  0
    7.1900    5.8374    0.0000 C   0  0
    6.4600    6.2559    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2559    0.0000 C   0  0
   16.3799    7.3973    0.0000 C   0  0
   15.6499    6.9803    0.0000 C   0  0
   14.9199    7.3973    0.0000 C   0  0
   14.1899    6.9803    0.0000 C   0  0
   13.4599    7.3973    0.0000 C   0  0
   12.7299    6.9803    0.0000 C   0  0
   11.9999    7.3973    0.0000 C   0  0
   11.2699    7.3973    0.0000 C   0  0
   10.5399    6.9803    0.0000 C   0  0
    9.8099    7.3973    0.0000 C   0  0
    9.0799    7.3973    0.0000 C   0  0
    8.3499    6.9803    0.0000 C   0  0
    7.6199    7.3973    0.0000 C   0  0
    6.8899    6.9803    0.0000 C   0  0
    6.1599    7.3973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010102

> <Synonyms>
LMGL02010102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010102

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22728

> <Molecular_Formula>
C40H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.491025

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.4559    6.9804    0.0000 O   0  0
   20.7317    7.3974    0.0000 C   0  0
   20.0071    6.9804    0.0000 C   0  0  1  0  0  0
   19.2829    7.3974    0.0000 C   0  0
   18.5584    6.9804    0.0000 O   0  0
   17.8342    7.3974    0.0000 C   0  0
   17.8342    8.2346    0.0000 O   0  0
   19.5885    6.2559    0.0000 O   0  0
   18.8642    5.8374    0.0000 C   0  0
   18.8642    5.0000    0.0000 O   0  0
   18.1400    6.2559    0.0000 C   0  0
   17.1099    6.9804    0.0000 C   0  0
   17.4103    5.8374    0.0000 C   0  0
   16.6803    6.2559    0.0000 C   0  0
   15.9503    5.8374    0.0000 C   0  0
   15.2202    5.8374    0.0000 C   0  0
   14.4902    6.2559    0.0000 C   0  0
   13.7602    5.8374    0.0000 C   0  0
   13.0302    5.8374    0.0000 C   0  0
   12.3002    6.2559    0.0000 C   0  0
   11.5702    5.8374    0.0000 C   0  0
   10.8401    5.8374    0.0000 C   0  0
   10.1101    6.2559    0.0000 C   0  0
    9.3801    5.8374    0.0000 C   0  0
    8.6501    5.8374    0.0000 C   0  0
    7.9201    6.2559    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2559    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   16.3802    7.3974    0.0000 C   0  0
   15.6501    6.9804    0.0000 C   0  0
   14.9201    7.3974    0.0000 C   0  0
   14.1901    6.9804    0.0000 C   0  0
   13.4601    7.3974    0.0000 C   0  0
   12.7301    6.9804    0.0000 C   0  0
   12.0001    7.3974    0.0000 C   0  0
   11.2700    7.3974    0.0000 C   0  0
   10.5400    6.9804    0.0000 C   0  0
    9.8100    7.3974    0.0000 C   0  0
    9.0800    6.9804    0.0000 C   0  0
    8.3500    7.3974    0.0000 C   0  0
    7.6200    6.9804    0.0000 C   0  0
    6.8899    7.3974    0.0000 C   0  0
    6.1599    6.9804    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010103

> <Synonyms>
LMGL02010103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010103

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22729

> <Molecular_Formula>
C40H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.491025

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   21.8814    6.9453    0.0000 O   0  0
   21.1700    7.3549    0.0000 C   0  0
   20.4583    6.9453    0.0000 C   0  0  1  0  0  0
   19.7469    7.3549    0.0000 C   0  0
   19.0353    6.9453    0.0000 O   0  0
   18.3239    7.3549    0.0000 C   0  0
   18.3239    8.1773    0.0000 O   0  0
   20.0471    6.2337    0.0000 O   0  0
   19.3357    5.8226    0.0000 C   0  0
   19.3357    5.0000    0.0000 O   0  0
   18.6243    6.2337    0.0000 C   0  0
   17.6124    6.9453    0.0000 C   0  0
   17.9075    5.8226    0.0000 C   0  0
   17.1904    6.2337    0.0000 C   0  0
   16.4733    5.8226    0.0000 C   0  0
   15.7562    6.2337    0.0000 C   0  0
   15.0391    5.8226    0.0000 C   0  0
   14.3221    6.2337    0.0000 C   0  0
   13.6050    5.8226    0.0000 C   0  0
   12.8879    6.2337    0.0000 C   0  0
   12.1708    5.8226    0.0000 C   0  0
   11.4537    6.2337    0.0000 C   0  0
   10.7367    5.8226    0.0000 C   0  0
   10.0196    6.2337    0.0000 C   0  0
    9.3025    5.8226    0.0000 C   0  0
    8.5854    6.2337    0.0000 C   0  0
    7.8683    5.8226    0.0000 C   0  0
    7.1512    6.2337    0.0000 C   0  0
    6.4342    5.8226    0.0000 C   0  0
    5.7171    6.2337    0.0000 C   0  0
    5.0000    5.8226    0.0000 C   0  0
   16.8956    7.3549    0.0000 C   0  0
   16.1785    6.9453    0.0000 C   0  0
   15.4614    7.3549    0.0000 C   0  0
   14.7443    6.9453    0.0000 C   0  0
   14.0273    7.3549    0.0000 C   0  0
   13.3102    6.9453    0.0000 C   0  0
   12.5931    7.3549    0.0000 C   0  0
   11.8760    6.9453    0.0000 C   0  0
   11.1589    7.3549    0.0000 C   0  0
   10.4419    6.9453    0.0000 C   0  0
    9.7248    7.3549    0.0000 C   0  0
    9.0077    6.9453    0.0000 C   0  0
    8.2906    7.3549    0.0000 C   0  0
    7.5735    6.9453    0.0000 C   0  0
    6.8564    7.3549    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010104

> <Synonyms>
LMGL02010104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010104

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22730

> <Molecular_Formula>
C41H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.600575

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.4591    6.9453    0.0000 O   0  0
   20.7477    7.3549    0.0000 C   0  0
   20.0360    6.9453    0.0000 C   0  0  1  0  0  0
   19.3246    7.3549    0.0000 C   0  0
   18.6130    6.9453    0.0000 O   0  0
   17.9016    7.3549    0.0000 C   0  0
   17.9016    8.1773    0.0000 O   0  0
   19.6248    6.2337    0.0000 O   0  0
   18.9134    5.8226    0.0000 C   0  0
   18.9134    5.0000    0.0000 O   0  0
   18.2019    6.2337    0.0000 C   0  0
   17.1901    6.9453    0.0000 C   0  0
   17.4852    5.8226    0.0000 C   0  0
   16.7681    6.2337    0.0000 C   0  0
   16.0510    5.8226    0.0000 C   0  0
   15.3339    6.2337    0.0000 C   0  0
   14.6168    5.8226    0.0000 C   0  0
   13.8998    6.2337    0.0000 C   0  0
   13.1827    5.8226    0.0000 C   0  0
   12.4656    6.2337    0.0000 C   0  0
   11.7485    5.8226    0.0000 C   0  0
   11.0314    6.2337    0.0000 C   0  0
   10.3144    5.8226    0.0000 C   0  0
    9.5973    6.2337    0.0000 C   0  0
    8.8802    5.8226    0.0000 C   0  0
    8.1631    6.2337    0.0000 C   0  0
    7.4460    5.8226    0.0000 C   0  0
    6.7290    6.2337    0.0000 C   0  0
    6.0119    5.8226    0.0000 C   0  0
    5.2948    6.2337    0.0000 C   0  0
   16.4733    7.3549    0.0000 C   0  0
   15.7562    6.9453    0.0000 C   0  0
   15.0391    7.3549    0.0000 C   0  0
   14.3220    6.9453    0.0000 C   0  0
   13.6050    7.3549    0.0000 C   0  0
   12.8879    6.9453    0.0000 C   0  0
   12.1708    7.3549    0.0000 C   0  0
   11.4537    6.9453    0.0000 C   0  0
   10.7366    7.3549    0.0000 C   0  0
   10.0196    6.9453    0.0000 C   0  0
    9.3025    7.3549    0.0000 C   0  0
    8.5854    6.9453    0.0000 C   0  0
    7.8683    7.3549    0.0000 C   0  0
    7.1512    6.9453    0.0000 C   0  0
    6.4342    7.3549    0.0000 C   0  0
    5.7171    6.9453    0.0000 C   0  0
    5.0000    7.3549    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010107

> <Synonyms>
LMGL02010107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010107

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
22731

> <Molecular_Formula>
C42H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.616225

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   21.5051    6.9863    0.0000 O   0  0
   20.7787    7.4046    0.0000 C   0  0
   20.0520    6.9863    0.0000 C   0  0  1  0  0  0
   19.3256    7.4046    0.0000 C   0  0
   18.5990    6.9863    0.0000 O   0  0
   17.8726    7.4046    0.0000 C   0  0
   17.8726    8.2443    0.0000 O   0  0
   19.6321    6.2597    0.0000 O   0  0
   18.9057    5.8399    0.0000 C   0  0
   18.9057    5.0000    0.0000 O   0  0
   18.1793    6.2597    0.0000 C   0  0
   17.1461    6.9863    0.0000 C   0  0
   17.4474    5.8399    0.0000 C   0  0
   16.7152    6.2597    0.0000 C   0  0
   15.9830    5.8399    0.0000 C   0  0
   15.2508    5.8399    0.0000 C   0  0
   14.5186    6.2597    0.0000 C   0  0
   13.7864    5.8399    0.0000 C   0  0
   13.0542    5.8399    0.0000 C   0  0
   12.3220    6.2597    0.0000 C   0  0
   11.5898    5.8399    0.0000 C   0  0
   10.8576    5.8399    0.0000 C   0  0
   10.1254    6.2597    0.0000 C   0  0
    9.3932    5.8399    0.0000 C   0  0
    8.6610    5.8399    0.0000 C   0  0
    7.9288    6.2597    0.0000 C   0  0
    7.1966    5.8399    0.0000 C   0  0
    6.4644    5.8399    0.0000 C   0  0
    5.7322    6.2597    0.0000 C   0  0
    5.0000    5.8399    0.0000 C   0  0
   16.4142    7.4046    0.0000 C   0  0
   15.6820    6.9863    0.0000 C   0  0
   14.9498    7.4046    0.0000 C   0  0
   14.2176    6.9863    0.0000 C   0  0
   13.4854    7.4046    0.0000 C   0  0
   12.7532    6.9863    0.0000 C   0  0
   12.0210    7.4046    0.0000 C   0  0
   11.2888    7.4046    0.0000 C   0  0
   10.5566    6.9863    0.0000 C   0  0
    9.8244    7.4046    0.0000 C   0  0
    9.0922    7.4046    0.0000 C   0  0
    8.3600    6.9863    0.0000 C   0  0
    7.6278    7.4046    0.0000 C   0  0
    6.8956    6.9863    0.0000 C   0  0
    6.1634    7.4046    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010112

> <Synonyms>
LMGL02010112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010112

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22732

> <Molecular_Formula>
C40H64O5

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.475375

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   21.9299    6.9509    0.0000 O   0  0
   21.2165    7.3617    0.0000 C   0  0
   20.5027    6.9509    0.0000 C   0  0  1  0  0  0
   19.7893    7.3617    0.0000 C   0  0
   19.0756    6.9509    0.0000 O   0  0
   18.3622    7.3617    0.0000 C   0  0
   18.3622    8.1864    0.0000 O   0  0
   20.0903    6.2372    0.0000 O   0  0
   19.3769    5.8249    0.0000 C   0  0
   19.3769    5.0000    0.0000 O   0  0
   18.6634    6.2372    0.0000 C   0  0
   17.6486    6.9509    0.0000 C   0  0
   17.9446    5.8249    0.0000 C   0  0
   17.2254    6.2372    0.0000 C   0  0
   16.5063    5.8249    0.0000 C   0  0
   15.7871    6.2372    0.0000 C   0  0
   15.0680    5.8249    0.0000 C   0  0
   14.3489    6.2372    0.0000 C   0  0
   13.6297    5.8249    0.0000 C   0  0
   12.9106    6.2372    0.0000 C   0  0
   12.1914    5.8249    0.0000 C   0  0
   11.4723    6.2372    0.0000 C   0  0
   10.7531    5.8249    0.0000 C   0  0
   10.0340    6.2372    0.0000 C   0  0
    9.3149    5.8249    0.0000 C   0  0
    8.5957    6.2372    0.0000 C   0  0
    7.8766    5.8249    0.0000 C   0  0
    7.1574    6.2372    0.0000 C   0  0
    6.4383    5.8249    0.0000 C   0  0
    5.7191    6.2372    0.0000 C   0  0
    5.0000    5.8249    0.0000 C   0  0
   16.9298    7.3617    0.0000 C   0  0
   16.2106    6.9509    0.0000 C   0  0
   15.4915    7.3617    0.0000 C   0  0
   14.7724    6.9509    0.0000 C   0  0
   14.0532    7.3617    0.0000 C   0  0
   13.3341    6.9509    0.0000 C   0  0
   12.6149    7.3617    0.0000 C   0  0
   11.8958    7.3617    0.0000 C   0  0
   11.1766    6.9509    0.0000 C   0  0
   10.4575    7.3617    0.0000 C   0  0
    9.7384    6.9509    0.0000 C   0  0
    9.0192    7.3617    0.0000 C   0  0
    8.3001    6.9509    0.0000 C   0  0
    7.5809    7.3617    0.0000 C   0  0
    6.8618    6.9509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010113

> <Synonyms>
LMGL02010113

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010113

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22733

> <Molecular_Formula>
C41H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.5978    6.9452    0.0000 O   0  0
   21.8864    7.3548    0.0000 C   0  0
   21.1747    6.9452    0.0000 C   0  0  1  0  0  0
   20.4633    7.3548    0.0000 C   0  0
   19.7518    6.9452    0.0000 O   0  0
   19.0404    7.3548    0.0000 C   0  0
   19.0404    8.1771    0.0000 O   0  0
   20.7635    6.2336    0.0000 O   0  0
   20.0521    5.8225    0.0000 C   0  0
   20.0521    5.0000    0.0000 O   0  0
   19.3408    6.2336    0.0000 C   0  0
   18.3289    6.9452    0.0000 C   0  0
   18.6240    5.8225    0.0000 C   0  0
   17.9070    6.2336    0.0000 C   0  0
   17.1899    5.8225    0.0000 C   0  0
   16.4728    6.2336    0.0000 C   0  0
   15.7558    5.8225    0.0000 C   0  0
   15.0387    6.2336    0.0000 C   0  0
   14.3217    5.8225    0.0000 C   0  0
   13.6046    6.2336    0.0000 C   0  0
   12.8876    5.8225    0.0000 C   0  0
   12.1705    6.2336    0.0000 C   0  0
   11.4535    5.8225    0.0000 C   0  0
   10.7364    6.2336    0.0000 C   0  0
   10.0194    5.8225    0.0000 C   0  0
    9.3023    6.2336    0.0000 C   0  0
    8.5853    5.8225    0.0000 C   0  0
    7.8682    6.2336    0.0000 C   0  0
    7.1512    5.8225    0.0000 C   0  0
    6.4341    6.2336    0.0000 C   0  0
    5.7171    5.8225    0.0000 C   0  0
    5.0000    6.2336    0.0000 C   0  0
   17.6122    7.3548    0.0000 C   0  0
   16.8951    6.9452    0.0000 C   0  0
   16.1781    7.3548    0.0000 C   0  0
   15.4610    6.9452    0.0000 C   0  0
   14.7440    7.3548    0.0000 C   0  0
   14.0269    6.9452    0.0000 C   0  0
   13.3098    7.3548    0.0000 C   0  0
   12.5928    6.9452    0.0000 C   0  0
   11.8757    7.3548    0.0000 C   0  0
   11.1587    6.9452    0.0000 C   0  0
   10.4416    7.3548    0.0000 C   0  0
    9.7246    6.9452    0.0000 C   0  0
    9.0075    7.3548    0.0000 C   0  0
    8.2905    6.9452    0.0000 C   0  0
    7.5734    7.3548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010114

> <Synonyms>
LMGL02010114

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010114

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22734

> <Molecular_Formula>
C42H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.616225

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   22.7518    6.9622    0.0000 O   0  0
   22.0342    7.3754    0.0000 C   0  0
   21.3163    6.9622    0.0000 C   0  0  1  0  0  0
   20.5987    7.3754    0.0000 C   0  0
   19.8809    6.9622    0.0000 O   0  0
   19.1633    7.3754    0.0000 C   0  0
   19.1633    8.2050    0.0000 O   0  0
   20.9015    6.2444    0.0000 O   0  0
   20.1839    5.8297    0.0000 C   0  0
   20.1839    5.0000    0.0000 O   0  0
   19.4663    6.2444    0.0000 C   0  0
   18.4456    6.9622    0.0000 C   0  0
   18.7432    5.8297    0.0000 C   0  0
   18.0199    6.2444    0.0000 C   0  0
   17.2966    5.8297    0.0000 C   0  0
   16.5733    6.2444    0.0000 C   0  0
   15.8499    5.8297    0.0000 C   0  0
   15.1266    6.2444    0.0000 C   0  0
   14.4033    5.8297    0.0000 C   0  0
   13.6799    6.2444    0.0000 C   0  0
   12.9566    6.2444    0.0000 C   0  0
   12.2333    5.8297    0.0000 C   0  0
   11.5100    6.2444    0.0000 C   0  0
   10.7866    6.2444    0.0000 C   0  0
   10.0633    5.8297    0.0000 C   0  0
    9.3400    6.2444    0.0000 C   0  0
    8.6166    6.2444    0.0000 C   0  0
    7.8933    5.8297    0.0000 C   0  0
    7.1700    6.2444    0.0000 C   0  0
    6.4467    5.8297    0.0000 C   0  0
    5.7233    6.2444    0.0000 C   0  0
    5.0000    5.8297    0.0000 C   0  0
   17.7226    7.3754    0.0000 C   0  0
   16.9992    6.9622    0.0000 C   0  0
   16.2759    7.3754    0.0000 C   0  0
   15.5526    6.9622    0.0000 C   0  0
   14.8292    7.3754    0.0000 C   0  0
   14.1059    6.9622    0.0000 C   0  0
   13.3826    7.3754    0.0000 C   0  0
   12.6593    6.9622    0.0000 C   0  0
   11.9359    7.3754    0.0000 C   0  0
   11.2126    6.9622    0.0000 C   0  0
   10.4893    7.3754    0.0000 C   0  0
    9.7659    6.9622    0.0000 C   0  0
    9.0426    7.3754    0.0000 C   0  0
    8.3193    6.9622    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010116

> <Synonyms>
LMGL02010116

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010116

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22735

> <Molecular_Formula>
C41H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.553625

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.5057    6.9508    0.0000 O   0  0
   20.7923    7.3616    0.0000 C   0  0
   20.0786    6.9508    0.0000 C   0  0  1  0  0  0
   19.3651    7.3616    0.0000 C   0  0
   18.6515    6.9508    0.0000 O   0  0
   17.9381    7.3616    0.0000 C   0  0
   17.9381    8.1863    0.0000 O   0  0
   19.6662    6.2372    0.0000 O   0  0
   18.9528    5.8249    0.0000 C   0  0
   18.9528    5.0000    0.0000 O   0  0
   18.2393    6.2372    0.0000 C   0  0
   17.2246    6.9508    0.0000 C   0  0
   17.5205    5.8249    0.0000 C   0  0
   16.8014    6.2372    0.0000 C   0  0
   16.0823    5.8249    0.0000 C   0  0
   15.3632    6.2372    0.0000 C   0  0
   14.6441    5.8249    0.0000 C   0  0
   13.9250    6.2372    0.0000 C   0  0
   13.2059    5.8249    0.0000 C   0  0
   12.4867    6.2372    0.0000 C   0  0
   11.7676    5.8249    0.0000 C   0  0
   11.0485    5.8249    0.0000 C   0  0
   10.3294    6.2372    0.0000 C   0  0
    9.6103    5.8249    0.0000 C   0  0
    8.8912    6.2372    0.0000 C   0  0
    8.1721    5.8249    0.0000 C   0  0
    7.4530    6.2372    0.0000 C   0  0
    6.7339    5.8249    0.0000 C   0  0
    6.0147    6.2372    0.0000 C   0  0
    5.2956    5.8249    0.0000 C   0  0
   16.5058    7.3616    0.0000 C   0  0
   15.7867    6.9508    0.0000 C   0  0
   15.0676    7.3616    0.0000 C   0  0
   14.3484    6.9508    0.0000 C   0  0
   13.6293    7.3616    0.0000 C   0  0
   12.9102    6.9508    0.0000 C   0  0
   12.1911    7.3616    0.0000 C   0  0
   11.4720    6.9508    0.0000 C   0  0
   10.7529    7.3616    0.0000 C   0  0
   10.0338    6.9508    0.0000 C   0  0
    9.3147    7.3616    0.0000 C   0  0
    8.5956    6.9508    0.0000 C   0  0
    7.8764    7.3616    0.0000 C   0  0
    7.1573    6.9508    0.0000 C   0  0
    6.4382    7.3616    0.0000 C   0  0
    5.7191    6.9508    0.0000 C   0  0
    5.0000    7.3616    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010118

> <Synonyms>
LMGL02010118

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010118

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22736

> <Molecular_Formula>
C42H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   21.9787    6.9565    0.0000 O   0  0
   21.2632    7.3685    0.0000 C   0  0
   20.5474    6.9565    0.0000 C   0  0  1  0  0  0
   19.8319    7.3685    0.0000 C   0  0
   19.1162    6.9565    0.0000 O   0  0
   18.4007    7.3685    0.0000 C   0  0
   18.4007    8.1956    0.0000 O   0  0
   20.1338    6.2408    0.0000 O   0  0
   19.4183    5.8273    0.0000 C   0  0
   19.4183    5.0000    0.0000 O   0  0
   18.7028    6.2408    0.0000 C   0  0
   17.6851    6.9565    0.0000 C   0  0
   17.9819    5.8273    0.0000 C   0  0
   17.2607    6.2408    0.0000 C   0  0
   16.5395    5.8273    0.0000 C   0  0
   15.8182    6.2408    0.0000 C   0  0
   15.0970    5.8273    0.0000 C   0  0
   14.3758    6.2408    0.0000 C   0  0
   13.6546    5.8273    0.0000 C   0  0
   12.9334    6.2408    0.0000 C   0  0
   12.2122    5.8273    0.0000 C   0  0
   11.4909    6.2408    0.0000 C   0  0
   10.7697    5.8273    0.0000 C   0  0
   10.0485    6.2408    0.0000 C   0  0
    9.3273    5.8273    0.0000 C   0  0
    8.6061    6.2408    0.0000 C   0  0
    7.8849    5.8273    0.0000 C   0  0
    7.1636    6.2408    0.0000 C   0  0
    6.4424    5.8273    0.0000 C   0  0
    5.7212    6.2408    0.0000 C   0  0
    5.0000    5.8273    0.0000 C   0  0
   16.9642    7.3685    0.0000 C   0  0
   16.2430    6.9565    0.0000 C   0  0
   15.5217    7.3685    0.0000 C   0  0
   14.8005    6.9565    0.0000 C   0  0
   14.0793    7.3685    0.0000 C   0  0
   13.3581    6.9565    0.0000 C   0  0
   12.6369    7.3685    0.0000 C   0  0
   11.9157    7.3685    0.0000 C   0  0
   11.1944    6.9565    0.0000 C   0  0
   10.4732    7.3685    0.0000 C   0  0
    9.7520    7.3685    0.0000 C   0  0
    9.0308    6.9565    0.0000 C   0  0
    8.3096    7.3685    0.0000 C   0  0
    7.5884    6.9565    0.0000 C   0  0
    6.8671    7.3685    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010123

> <Synonyms>
LMGL02010123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010123

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22737

> <Molecular_Formula>
C41H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.6473    6.9507    0.0000 O   0  0
   21.9339    7.3614    0.0000 C   0  0
   21.2202    6.9507    0.0000 C   0  0  1  0  0  0
   20.5068    7.3614    0.0000 C   0  0
   19.7933    6.9507    0.0000 O   0  0
   19.0799    7.3614    0.0000 C   0  0
   19.0799    8.1861    0.0000 O   0  0
   20.8078    6.2371    0.0000 O   0  0
   20.0945    5.8248    0.0000 C   0  0
   20.0945    5.0000    0.0000 O   0  0
   19.3811    6.2371    0.0000 C   0  0
   18.3664    6.9507    0.0000 C   0  0
   18.6623    5.8248    0.0000 C   0  0
   17.9433    6.2371    0.0000 C   0  0
   17.2242    5.8248    0.0000 C   0  0
   16.5051    6.2371    0.0000 C   0  0
   15.7860    5.8248    0.0000 C   0  0
   15.0670    6.2371    0.0000 C   0  0
   14.3479    5.8248    0.0000 C   0  0
   13.6288    6.2371    0.0000 C   0  0
   12.9098    5.8248    0.0000 C   0  0
   12.1907    6.2371    0.0000 C   0  0
   11.4716    5.8248    0.0000 C   0  0
   10.7526    6.2371    0.0000 C   0  0
   10.0335    5.8248    0.0000 C   0  0
    9.3144    6.2371    0.0000 C   0  0
    8.5953    5.8248    0.0000 C   0  0
    7.8763    6.2371    0.0000 C   0  0
    7.1572    5.8248    0.0000 C   0  0
    6.4381    6.2371    0.0000 C   0  0
    5.7191    5.8248    0.0000 C   0  0
    5.0000    6.2371    0.0000 C   0  0
   17.6476    7.3614    0.0000 C   0  0
   16.9286    6.9507    0.0000 C   0  0
   16.2095    7.3614    0.0000 C   0  0
   15.4904    6.9507    0.0000 C   0  0
   14.7714    7.3614    0.0000 C   0  0
   14.0523    6.9507    0.0000 C   0  0
   13.3332    7.3614    0.0000 C   0  0
   12.6141    7.3614    0.0000 C   0  0
   11.8951    6.9507    0.0000 C   0  0
   11.1760    7.3614    0.0000 C   0  0
   10.4569    6.9507    0.0000 C   0  0
    9.7379    7.3614    0.0000 C   0  0
    9.0188    6.9507    0.0000 C   0  0
    8.2997    7.3614    0.0000 C   0  0
    7.5807    6.9507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010124

> <Synonyms>
LMGL02010124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010124

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22738

> <Molecular_Formula>
C42H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.600575

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.6476    6.9507    0.0000 O   0  0
   21.9342    7.3615    0.0000 C   0  0
   21.2205    6.9507    0.0000 C   0  0  1  0  0  0
   20.5071    7.3615    0.0000 C   0  0
   19.7935    6.9507    0.0000 O   0  0
   19.0802    7.3615    0.0000 C   0  0
   19.0802    8.1861    0.0000 O   0  0
   20.8082    6.2371    0.0000 O   0  0
   20.0948    5.8248    0.0000 C   0  0
   20.0948    5.0000    0.0000 O   0  0
   19.3814    6.2371    0.0000 C   0  0
   18.3667    6.9507    0.0000 C   0  0
   18.6626    5.8248    0.0000 C   0  0
   17.9435    6.2371    0.0000 C   0  0
   17.2244    5.8248    0.0000 C   0  0
   16.5053    6.2371    0.0000 C   0  0
   15.7863    5.8248    0.0000 C   0  0
   15.0672    6.2371    0.0000 C   0  0
   14.3481    5.8248    0.0000 C   0  0
   13.6290    6.2371    0.0000 C   0  0
   12.9099    5.8248    0.0000 C   0  0
   12.1908    6.2371    0.0000 C   0  0
   11.4718    5.8248    0.0000 C   0  0
   10.7527    5.8248    0.0000 C   0  0
   10.0336    6.2371    0.0000 C   0  0
    9.3145    5.8248    0.0000 C   0  0
    8.5954    6.2371    0.0000 C   0  0
    7.8763    5.8248    0.0000 C   0  0
    7.1572    6.2371    0.0000 C   0  0
    6.4382    5.8248    0.0000 C   0  0
    5.7191    6.2371    0.0000 C   0  0
    5.0000    5.8248    0.0000 C   0  0
   17.6479    7.3615    0.0000 C   0  0
   16.9288    6.9507    0.0000 C   0  0
   16.2097    7.3615    0.0000 C   0  0
   15.4906    6.9507    0.0000 C   0  0
   14.7715    7.3615    0.0000 C   0  0
   14.0525    6.9507    0.0000 C   0  0
   13.3334    7.3615    0.0000 C   0  0
   12.6143    6.9507    0.0000 C   0  0
   11.8952    7.3615    0.0000 C   0  0
   11.1761    6.9507    0.0000 C   0  0
   10.4570    7.3615    0.0000 C   0  0
    9.7380    6.9507    0.0000 C   0  0
    9.0189    7.3615    0.0000 C   0  0
    8.2998    6.9507    0.0000 C   0  0
    7.5807    7.3615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010125

> <Synonyms>
LMGL02010125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010125

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22739

> <Molecular_Formula>
C42H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.600575

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   22.8033    6.9679    0.0000 O   0  0
   22.0836    7.3823    0.0000 C   0  0
   21.3636    6.9679    0.0000 C   0  0  1  0  0  0
   20.6439    7.3823    0.0000 C   0  0
   19.9240    6.9679    0.0000 O   0  0
   19.2043    7.3823    0.0000 C   0  0
   19.2043    8.2142    0.0000 O   0  0
   20.9476    6.2480    0.0000 O   0  0
   20.2279    5.8321    0.0000 C   0  0
   20.2279    5.0000    0.0000 O   0  0
   19.5082    6.2480    0.0000 C   0  0
   18.4846    6.9679    0.0000 C   0  0
   18.7831    5.8321    0.0000 C   0  0
   18.0577    6.2480    0.0000 C   0  0
   17.3322    5.8321    0.0000 C   0  0
   16.6068    6.2480    0.0000 C   0  0
   15.8814    5.8321    0.0000 C   0  0
   15.1560    6.2480    0.0000 C   0  0
   14.4305    5.8321    0.0000 C   0  0
   13.7051    6.2480    0.0000 C   0  0
   12.9797    6.2480    0.0000 C   0  0
   12.2543    5.8321    0.0000 C   0  0
   11.5288    6.2480    0.0000 C   0  0
   10.8034    6.2480    0.0000 C   0  0
   10.0780    5.8321    0.0000 C   0  0
    9.3526    6.2480    0.0000 C   0  0
    8.6271    6.2480    0.0000 C   0  0
    7.9017    5.8321    0.0000 C   0  0
    7.1763    6.2480    0.0000 C   0  0
    6.4509    5.8321    0.0000 C   0  0
    5.7254    6.2480    0.0000 C   0  0
    5.0000    5.8321    0.0000 C   0  0
   17.7594    7.3823    0.0000 C   0  0
   17.0340    6.9679    0.0000 C   0  0
   16.3086    7.3823    0.0000 C   0  0
   15.5832    6.9679    0.0000 C   0  0
   14.8577    7.3823    0.0000 C   0  0
   14.1323    6.9679    0.0000 C   0  0
   13.4069    7.3823    0.0000 C   0  0
   12.6815    7.3823    0.0000 C   0  0
   11.9560    6.9679    0.0000 C   0  0
   11.2306    7.3823    0.0000 C   0  0
   10.5052    6.9679    0.0000 C   0  0
    9.7798    7.3823    0.0000 C   0  0
    9.0543    6.9679    0.0000 C   0  0
    8.3289    7.3823    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010126

> <Synonyms>
LMGL02010126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010126

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22740

> <Molecular_Formula>
C41H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.537975

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.5526    6.9563    0.0000 O   0  0
   20.8371    7.3683    0.0000 C   0  0
   20.1214    6.9563    0.0000 C   0  0  1  0  0  0
   19.4059    7.3683    0.0000 C   0  0
   18.6903    6.9563    0.0000 O   0  0
   17.9748    7.3683    0.0000 C   0  0
   17.9748    8.1953    0.0000 O   0  0
   19.7078    6.2407    0.0000 O   0  0
   18.9924    5.8272    0.0000 C   0  0
   18.9924    5.0000    0.0000 O   0  0
   18.2769    6.2407    0.0000 C   0  0
   17.2593    6.9563    0.0000 C   0  0
   17.5561    5.8272    0.0000 C   0  0
   16.8349    6.2407    0.0000 C   0  0
   16.1138    5.8272    0.0000 C   0  0
   15.3926    6.2407    0.0000 C   0  0
   14.6715    5.8272    0.0000 C   0  0
   13.9503    6.2407    0.0000 C   0  0
   13.2292    5.8272    0.0000 C   0  0
   12.5080    6.2407    0.0000 C   0  0
   11.7869    5.8272    0.0000 C   0  0
   11.0657    5.8272    0.0000 C   0  0
   10.3445    6.2407    0.0000 C   0  0
    9.6234    5.8272    0.0000 C   0  0
    8.9022    5.8272    0.0000 C   0  0
    8.1811    6.2407    0.0000 C   0  0
    7.4599    5.8272    0.0000 C   0  0
    6.7388    6.2407    0.0000 C   0  0
    6.0176    5.8272    0.0000 C   0  0
    5.2965    6.2407    0.0000 C   0  0
   16.5385    7.3683    0.0000 C   0  0
   15.8173    6.9563    0.0000 C   0  0
   15.0961    7.3683    0.0000 C   0  0
   14.3750    6.9563    0.0000 C   0  0
   13.6538    7.3683    0.0000 C   0  0
   12.9327    6.9563    0.0000 C   0  0
   12.2115    7.3683    0.0000 C   0  0
   11.4904    6.9563    0.0000 C   0  0
   10.7692    7.3683    0.0000 C   0  0
   10.0481    6.9563    0.0000 C   0  0
    9.3269    7.3683    0.0000 C   0  0
    8.6058    6.9563    0.0000 C   0  0
    7.8846    7.3683    0.0000 C   0  0
    7.1635    6.9563    0.0000 C   0  0
    6.4423    7.3683    0.0000 C   0  0
    5.7212    6.9563    0.0000 C   0  0
    5.0000    7.3683    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010129

> <Synonyms>
LMGL02010129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010129

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22741

> <Molecular_Formula>
C42H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.8810    6.9452    0.0000 O   0  0
   21.1697    7.3549    0.0000 C   0  0
   20.4580    6.9452    0.0000 C   0  0  1  0  0  0
   19.7466    7.3549    0.0000 C   0  0
   19.0350    6.9452    0.0000 O   0  0
   18.3236    7.3549    0.0000 C   0  0
   18.3236    8.1772    0.0000 O   0  0
   20.0467    6.2337    0.0000 O   0  0
   19.3354    5.8225    0.0000 C   0  0
   19.3354    5.0000    0.0000 O   0  0
   18.6240    6.2337    0.0000 C   0  0
   17.6121    6.9452    0.0000 C   0  0
   17.9072    5.8225    0.0000 C   0  0
   17.1901    6.2337    0.0000 C   0  0
   16.4731    5.8225    0.0000 C   0  0
   15.7560    6.2337    0.0000 C   0  0
   15.0389    5.8225    0.0000 C   0  0
   14.3219    6.2337    0.0000 C   0  0
   13.6048    5.8225    0.0000 C   0  0
   12.8877    6.2337    0.0000 C   0  0
   12.1707    5.8225    0.0000 C   0  0
   11.4536    6.2337    0.0000 C   0  0
   10.7365    5.8225    0.0000 C   0  0
   10.0195    6.2337    0.0000 C   0  0
    9.3024    5.8225    0.0000 C   0  0
    8.5853    6.2337    0.0000 C   0  0
    7.8683    5.8225    0.0000 C   0  0
    7.1512    6.2337    0.0000 C   0  0
    6.4341    5.8225    0.0000 C   0  0
    5.7171    6.2337    0.0000 C   0  0
    5.0000    5.8225    0.0000 C   0  0
   16.8953    7.3549    0.0000 C   0  0
   16.1783    6.9452    0.0000 C   0  0
   15.4612    7.3549    0.0000 C   0  0
   14.7441    6.9452    0.0000 C   0  0
   14.0271    7.3549    0.0000 C   0  0
   13.3100    6.9452    0.0000 C   0  0
   12.5929    7.3549    0.0000 C   0  0
   11.8759    6.9452    0.0000 C   0  0
   11.1588    7.3549    0.0000 C   0  0
   10.4417    6.9452    0.0000 C   0  0
    9.7247    7.3549    0.0000 C   0  0
    9.0076    6.9452    0.0000 C   0  0
    8.2905    7.3549    0.0000 C   0  0
    7.5735    6.9452    0.0000 C   0  0
    6.8564    7.3549    0.0000 C   0  0
    6.1393    6.9452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010133

> <Synonyms>
LMGL02010133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010133

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22742

> <Molecular_Formula>
C42H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.616225

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.6970    6.9562    0.0000 O   0  0
   21.9817    7.3681    0.0000 C   0  0
   21.2660    6.9562    0.0000 C   0  0  1  0  0  0
   20.5506    7.3681    0.0000 C   0  0
   19.8350    6.9562    0.0000 O   0  0
   19.1196    7.3681    0.0000 C   0  0
   19.1196    8.1951    0.0000 O   0  0
   20.8524    6.2406    0.0000 O   0  0
   20.1370    5.8272    0.0000 C   0  0
   20.1370    5.0000    0.0000 O   0  0
   19.4217    6.2406    0.0000 C   0  0
   18.4041    6.9562    0.0000 C   0  0
   18.7009    5.8272    0.0000 C   0  0
   17.9798    6.2406    0.0000 C   0  0
   17.2587    5.8272    0.0000 C   0  0
   16.5376    6.2406    0.0000 C   0  0
   15.8165    5.8272    0.0000 C   0  0
   15.0954    6.2406    0.0000 C   0  0
   14.3743    5.8272    0.0000 C   0  0
   13.6532    6.2406    0.0000 C   0  0
   12.9321    5.8272    0.0000 C   0  0
   12.2110    6.2406    0.0000 C   0  0
   11.4899    5.8272    0.0000 C   0  0
   10.7688    6.2406    0.0000 C   0  0
   10.0477    5.8272    0.0000 C   0  0
    9.3266    6.2406    0.0000 C   0  0
    8.6055    5.8272    0.0000 C   0  0
    7.8844    6.2406    0.0000 C   0  0
    7.1633    5.8272    0.0000 C   0  0
    6.4422    6.2406    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   17.6833    7.3681    0.0000 C   0  0
   16.9622    6.9562    0.0000 C   0  0
   16.2411    7.3681    0.0000 C   0  0
   15.5200    6.9562    0.0000 C   0  0
   14.7989    7.3681    0.0000 C   0  0
   14.0778    6.9562    0.0000 C   0  0
   13.3567    7.3681    0.0000 C   0  0
   12.6356    7.3681    0.0000 C   0  0
   11.9145    6.9562    0.0000 C   0  0
   11.1934    7.3681    0.0000 C   0  0
   10.4723    7.3681    0.0000 C   0  0
    9.7512    6.9562    0.0000 C   0  0
    9.0301    7.3681    0.0000 C   0  0
    8.3090    6.9562    0.0000 C   0  0
    7.5879    7.3681    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010134

> <Synonyms>
LMGL02010134

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22743

> <Molecular_Formula>
C42H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.6974    6.9562    0.0000 O   0  0
   21.9820    7.3682    0.0000 C   0  0
   21.2663    6.9562    0.0000 C   0  0  1  0  0  0
   20.5509    7.3682    0.0000 C   0  0
   19.8353    6.9562    0.0000 O   0  0
   19.1199    7.3682    0.0000 C   0  0
   19.1199    8.1951    0.0000 O   0  0
   20.8527    6.2406    0.0000 O   0  0
   20.1373    5.8272    0.0000 C   0  0
   20.1373    5.0000    0.0000 O   0  0
   19.4219    6.2406    0.0000 C   0  0
   18.4044    6.9562    0.0000 C   0  0
   18.7011    5.8272    0.0000 C   0  0
   17.9800    6.2406    0.0000 C   0  0
   17.2589    5.8272    0.0000 C   0  0
   16.5378    6.2406    0.0000 C   0  0
   15.8167    5.8272    0.0000 C   0  0
   15.0956    6.2406    0.0000 C   0  0
   14.3745    5.8272    0.0000 C   0  0
   13.6533    6.2406    0.0000 C   0  0
   12.9322    5.8272    0.0000 C   0  0
   12.2111    6.2406    0.0000 C   0  0
   11.4900    5.8272    0.0000 C   0  0
   10.7689    5.8272    0.0000 C   0  0
   10.0478    6.2406    0.0000 C   0  0
    9.3267    5.8272    0.0000 C   0  0
    8.6056    6.2406    0.0000 C   0  0
    7.8844    5.8272    0.0000 C   0  0
    7.1633    6.2406    0.0000 C   0  0
    6.4422    5.8272    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   17.6836    7.3682    0.0000 C   0  0
   16.9624    6.9562    0.0000 C   0  0
   16.2413    7.3682    0.0000 C   0  0
   15.5202    6.9562    0.0000 C   0  0
   14.7991    7.3682    0.0000 C   0  0
   14.0780    6.9562    0.0000 C   0  0
   13.3569    7.3682    0.0000 C   0  0
   12.6358    7.3682    0.0000 C   0  0
   11.9147    6.9562    0.0000 C   0  0
   11.1935    7.3682    0.0000 C   0  0
   10.4724    6.9562    0.0000 C   0  0
    9.7513    7.3682    0.0000 C   0  0
    9.0302    6.9562    0.0000 C   0  0
    8.3091    7.3682    0.0000 C   0  0
    7.5880    6.9562    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010135

> <Synonyms>
LMGL02010135

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010135

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22744

> <Molecular_Formula>
C42H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.7481    6.9618    0.0000 O   0  0
   22.0307    7.3749    0.0000 C   0  0
   21.3129    6.9618    0.0000 C   0  0  1  0  0  0
   20.5955    7.3749    0.0000 C   0  0
   19.8778    6.9618    0.0000 O   0  0
   19.1604    7.3749    0.0000 C   0  0
   19.1604    8.2043    0.0000 O   0  0
   20.8982    6.2442    0.0000 O   0  0
   20.1807    5.8295    0.0000 C   0  0
   20.1807    5.0000    0.0000 O   0  0
   19.4633    6.2442    0.0000 C   0  0
   18.4428    6.9618    0.0000 C   0  0
   18.7404    5.8295    0.0000 C   0  0
   18.0172    6.2442    0.0000 C   0  0
   17.2940    5.8295    0.0000 C   0  0
   16.5709    6.2442    0.0000 C   0  0
   15.8477    5.8295    0.0000 C   0  0
   15.1245    6.2442    0.0000 C   0  0
   14.4013    5.8295    0.0000 C   0  0
   13.6782    6.2442    0.0000 C   0  0
   12.9550    6.2442    0.0000 C   0  0
   12.2318    5.8295    0.0000 C   0  0
   11.5086    6.2442    0.0000 C   0  0
   10.7854    6.2442    0.0000 C   0  0
   10.0623    5.8295    0.0000 C   0  0
    9.3391    6.2442    0.0000 C   0  0
    8.6159    6.2442    0.0000 C   0  0
    7.8927    5.8295    0.0000 C   0  0
    7.1695    6.2442    0.0000 C   0  0
    6.4464    5.8295    0.0000 C   0  0
    5.7232    6.2442    0.0000 C   0  0
    5.0000    5.8295    0.0000 C   0  0
   17.7199    7.3749    0.0000 C   0  0
   16.9967    6.9618    0.0000 C   0  0
   16.2736    7.3749    0.0000 C   0  0
   15.5504    6.9618    0.0000 C   0  0
   14.8272    7.3749    0.0000 C   0  0
   14.1040    6.9618    0.0000 C   0  0
   13.3808    7.3749    0.0000 C   0  0
   12.6577    6.9618    0.0000 C   0  0
   11.9345    7.3749    0.0000 C   0  0
   11.2113    6.9618    0.0000 C   0  0
   10.4881    7.3749    0.0000 C   0  0
    9.7649    6.9618    0.0000 C   0  0
    9.0418    7.3749    0.0000 C   0  0
    8.3186    6.9618    0.0000 C   0  0
    7.5954    7.3749    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010136

> <Synonyms>
LMGL02010136

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010136

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22745

> <Molecular_Formula>
C42H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.5997    6.9619    0.0000 O   0  0
   20.8822    7.3750    0.0000 C   0  0
   20.1644    6.9619    0.0000 C   0  0  1  0  0  0
   19.4470    7.3750    0.0000 C   0  0
   18.7293    6.9619    0.0000 O   0  0
   18.0118    7.3750    0.0000 C   0  0
   18.0118    8.2044    0.0000 O   0  0
   19.7497    6.2442    0.0000 O   0  0
   19.0322    5.8296    0.0000 C   0  0
   19.0322    5.0000    0.0000 O   0  0
   18.3147    6.2442    0.0000 C   0  0
   17.2942    6.9619    0.0000 C   0  0
   17.5918    5.8296    0.0000 C   0  0
   16.8686    6.2442    0.0000 C   0  0
   16.1454    5.8296    0.0000 C   0  0
   15.4222    6.2442    0.0000 C   0  0
   14.6990    5.8296    0.0000 C   0  0
   13.9758    6.2442    0.0000 C   0  0
   13.2526    6.2442    0.0000 C   0  0
   12.5294    5.8296    0.0000 C   0  0
   11.8062    6.2442    0.0000 C   0  0
   11.0830    6.2442    0.0000 C   0  0
   10.3598    5.8296    0.0000 C   0  0
    9.6366    6.2442    0.0000 C   0  0
    8.9134    6.2442    0.0000 C   0  0
    8.1901    5.8296    0.0000 C   0  0
    7.4669    6.2442    0.0000 C   0  0
    6.7437    5.8296    0.0000 C   0  0
    6.0205    6.2442    0.0000 C   0  0
    5.2973    5.8296    0.0000 C   0  0
   16.5713    7.3750    0.0000 C   0  0
   15.8481    6.9619    0.0000 C   0  0
   15.1249    7.3750    0.0000 C   0  0
   14.4017    6.9619    0.0000 C   0  0
   13.6785    7.3750    0.0000 C   0  0
   12.9553    6.9619    0.0000 C   0  0
   12.2321    7.3750    0.0000 C   0  0
   11.5089    6.9619    0.0000 C   0  0
   10.7857    7.3750    0.0000 C   0  0
   10.0624    6.9619    0.0000 C   0  0
    9.3392    7.3750    0.0000 C   0  0
    8.6160    6.9619    0.0000 C   0  0
    7.8928    7.3750    0.0000 C   0  0
    7.1696    6.9619    0.0000 C   0  0
    6.4464    7.3750    0.0000 C   0  0
    5.7232    6.9619    0.0000 C   0  0
    5.0000    7.3750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010141

> <Synonyms>
LMGL02010141

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010141

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22746

> <Molecular_Formula>
C42H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.9285    6.9507    0.0000 O   0  0
   21.2151    7.3615    0.0000 C   0  0
   20.5014    6.9507    0.0000 C   0  0  1  0  0  0
   19.7881    7.3615    0.0000 C   0  0
   19.0745    6.9507    0.0000 O   0  0
   18.3611    7.3615    0.0000 C   0  0
   18.3611    8.1861    0.0000 O   0  0
   20.0891    6.2371    0.0000 O   0  0
   19.3757    5.8248    0.0000 C   0  0
   19.3757    5.0000    0.0000 O   0  0
   18.6623    6.2371    0.0000 C   0  0
   17.6476    6.9507    0.0000 C   0  0
   17.9435    5.8248    0.0000 C   0  0
   17.2244    6.2371    0.0000 C   0  0
   16.5053    5.8248    0.0000 C   0  0
   15.7863    6.2371    0.0000 C   0  0
   15.0672    5.8248    0.0000 C   0  0
   14.3481    6.2371    0.0000 C   0  0
   13.6290    5.8248    0.0000 C   0  0
   12.9099    6.2371    0.0000 C   0  0
   12.1908    5.8248    0.0000 C   0  0
   11.4718    6.2371    0.0000 C   0  0
   10.7527    5.8248    0.0000 C   0  0
   10.0336    6.2371    0.0000 C   0  0
    9.3145    5.8248    0.0000 C   0  0
    8.5954    6.2371    0.0000 C   0  0
    7.8763    5.8248    0.0000 C   0  0
    7.1572    6.2371    0.0000 C   0  0
    6.4382    5.8248    0.0000 C   0  0
    5.7191    6.2371    0.0000 C   0  0
    5.0000    5.8248    0.0000 C   0  0
   16.9288    7.3615    0.0000 C   0  0
   16.2097    6.9507    0.0000 C   0  0
   15.4906    7.3615    0.0000 C   0  0
   14.7715    6.9507    0.0000 C   0  0
   14.0525    7.3615    0.0000 C   0  0
   13.3334    6.9507    0.0000 C   0  0
   12.6143    7.3615    0.0000 C   0  0
   11.8952    7.3615    0.0000 C   0  0
   11.1761    6.9507    0.0000 C   0  0
   10.4570    7.3615    0.0000 C   0  0
    9.7380    6.9507    0.0000 C   0  0
    9.0189    7.3615    0.0000 C   0  0
    8.2998    6.9507    0.0000 C   0  0
    7.5807    7.3615    0.0000 C   0  0
    6.8616    6.9507    0.0000 C   0  0
    6.1425    7.3615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010144

> <Synonyms>
LMGL02010144

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010144

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22747

> <Molecular_Formula>
C42H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.600575

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.7474    6.9617    0.0000 O   0  0
   22.0300    7.3748    0.0000 C   0  0
   21.3123    6.9617    0.0000 C   0  0  1  0  0  0
   20.5949    7.3748    0.0000 C   0  0
   19.8772    6.9617    0.0000 O   0  0
   19.1598    7.3748    0.0000 C   0  0
   19.1598    8.2042    0.0000 O   0  0
   20.8976    6.2441    0.0000 O   0  0
   20.1802    5.8295    0.0000 C   0  0
   20.1802    5.0000    0.0000 O   0  0
   19.4627    6.2441    0.0000 C   0  0
   18.4423    6.9617    0.0000 C   0  0
   18.7399    5.8295    0.0000 C   0  0
   18.0167    6.2441    0.0000 C   0  0
   17.2936    5.8295    0.0000 C   0  0
   16.5704    6.2441    0.0000 C   0  0
   15.8473    5.8295    0.0000 C   0  0
   15.1241    6.2441    0.0000 C   0  0
   14.4010    5.8295    0.0000 C   0  0
   13.6778    6.2441    0.0000 C   0  0
   12.9547    5.8295    0.0000 C   0  0
   12.2315    6.2441    0.0000 C   0  0
   11.5084    5.8295    0.0000 C   0  0
   10.7852    5.8295    0.0000 C   0  0
   10.0621    6.2441    0.0000 C   0  0
    9.3389    5.8295    0.0000 C   0  0
    8.6158    6.2441    0.0000 C   0  0
    7.8926    5.8295    0.0000 C   0  0
    7.1695    6.2441    0.0000 C   0  0
    6.4463    5.8295    0.0000 C   0  0
    5.7232    6.2441    0.0000 C   0  0
    5.0000    5.8295    0.0000 C   0  0
   17.7194    7.3748    0.0000 C   0  0
   16.9963    6.9617    0.0000 C   0  0
   16.2731    7.3748    0.0000 C   0  0
   15.5500    6.9617    0.0000 C   0  0
   14.8268    7.3748    0.0000 C   0  0
   14.1037    6.9617    0.0000 C   0  0
   13.3805    7.3748    0.0000 C   0  0
   12.6574    7.3748    0.0000 C   0  0
   11.9342    6.9617    0.0000 C   0  0
   11.2111    7.3748    0.0000 C   0  0
   10.4879    7.3748    0.0000 C   0  0
    9.7648    6.9617    0.0000 C   0  0
    9.0416    7.3748    0.0000 C   0  0
    8.3185    6.9617    0.0000 C   0  0
    7.5953    7.3748    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010146

> <Synonyms>
LMGL02010146

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010146

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22748

> <Molecular_Formula>
C42H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.7985    6.9674    0.0000 O   0  0
   22.0790    7.3817    0.0000 C   0  0
   21.3592    6.9674    0.0000 C   0  0  1  0  0  0
   20.6397    7.3817    0.0000 C   0  0
   19.9200    6.9674    0.0000 O   0  0
   19.2005    7.3817    0.0000 C   0  0
   19.2005    8.2134    0.0000 O   0  0
   20.9433    6.2477    0.0000 O   0  0
   20.2238    5.8319    0.0000 C   0  0
   20.2238    5.0000    0.0000 O   0  0
   19.5043    6.2477    0.0000 C   0  0
   18.4809    6.9674    0.0000 C   0  0
   18.7794    5.8319    0.0000 C   0  0
   18.0542    6.2477    0.0000 C   0  0
   17.3289    5.8319    0.0000 C   0  0
   16.6037    6.2477    0.0000 C   0  0
   15.8785    5.8319    0.0000 C   0  0
   15.1532    6.2477    0.0000 C   0  0
   14.4280    5.8319    0.0000 C   0  0
   13.7028    6.2477    0.0000 C   0  0
   12.9775    6.2477    0.0000 C   0  0
   12.2523    5.8319    0.0000 C   0  0
   11.5271    6.2477    0.0000 C   0  0
   10.8018    6.2477    0.0000 C   0  0
   10.0766    5.8319    0.0000 C   0  0
    9.3514    6.2477    0.0000 C   0  0
    8.6262    6.2477    0.0000 C   0  0
    7.9009    5.8319    0.0000 C   0  0
    7.1757    6.2477    0.0000 C   0  0
    6.4505    5.8319    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
   17.7560    7.3817    0.0000 C   0  0
   17.0308    6.9674    0.0000 C   0  0
   16.3055    7.3817    0.0000 C   0  0
   15.5803    6.9674    0.0000 C   0  0
   14.8551    7.3817    0.0000 C   0  0
   14.1298    6.9674    0.0000 C   0  0
   13.4046    7.3817    0.0000 C   0  0
   12.6794    7.3817    0.0000 C   0  0
   11.9542    6.9674    0.0000 C   0  0
   11.2289    7.3817    0.0000 C   0  0
   10.5037    6.9674    0.0000 C   0  0
    9.7785    7.3817    0.0000 C   0  0
    9.0532    6.9674    0.0000 C   0  0
    8.3280    7.3817    0.0000 C   0  0
    7.6028    6.9674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010147

> <Synonyms>
LMGL02010147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010147

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22749

> <Molecular_Formula>
C42H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.553625

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.6977    6.9563    0.0000 O   0  0
   21.9823    7.3682    0.0000 C   0  0
   21.2666    6.9563    0.0000 C   0  0  1  0  0  0
   20.5512    7.3682    0.0000 C   0  0
   19.8356    6.9563    0.0000 O   0  0
   19.1201    7.3682    0.0000 C   0  0
   19.1201    8.1952    0.0000 O   0  0
   20.8530    6.2406    0.0000 O   0  0
   20.1376    5.8272    0.0000 C   0  0
   20.1376    5.0000    0.0000 O   0  0
   19.4222    6.2406    0.0000 C   0  0
   18.4046    6.9563    0.0000 C   0  0
   18.7014    5.8272    0.0000 C   0  0
   17.9803    6.2406    0.0000 C   0  0
   17.2591    5.8272    0.0000 C   0  0
   16.5380    6.2406    0.0000 C   0  0
   15.8169    5.8272    0.0000 C   0  0
   15.0958    6.2406    0.0000 C   0  0
   14.3746    5.8272    0.0000 C   0  0
   13.6535    6.2406    0.0000 C   0  0
   12.9324    5.8272    0.0000 C   0  0
   12.2113    6.2406    0.0000 C   0  0
   11.4901    5.8272    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2406    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6056    5.8272    0.0000 C   0  0
    7.8845    6.2406    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2406    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   17.6838    7.3682    0.0000 C   0  0
   16.9627    6.9563    0.0000 C   0  0
   16.2415    7.3682    0.0000 C   0  0
   15.5204    6.9563    0.0000 C   0  0
   14.7993    7.3682    0.0000 C   0  0
   14.0782    6.9563    0.0000 C   0  0
   13.3570    7.3682    0.0000 C   0  0
   12.6359    6.9563    0.0000 C   0  0
   11.9148    7.3682    0.0000 C   0  0
   11.1937    6.9563    0.0000 C   0  0
   10.4725    7.3682    0.0000 C   0  0
    9.7514    6.9563    0.0000 C   0  0
    9.0303    7.3682    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5880    7.3682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010148

> <Synonyms>
LMGL02010148

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010148

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22750

> <Molecular_Formula>
C42H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.6471    6.9675    0.0000 O   0  0
   20.9276    7.3818    0.0000 C   0  0
   20.2078    6.9675    0.0000 C   0  0  1  0  0  0
   19.4882    7.3818    0.0000 C   0  0
   18.7685    6.9675    0.0000 O   0  0
   18.0490    7.3818    0.0000 C   0  0
   18.0490    8.2136    0.0000 O   0  0
   19.7918    6.2478    0.0000 O   0  0
   19.0723    5.8319    0.0000 C   0  0
   19.0723    5.0000    0.0000 O   0  0
   18.3528    6.2478    0.0000 C   0  0
   17.3293    6.9675    0.0000 C   0  0
   17.6278    5.8319    0.0000 C   0  0
   16.9025    6.2478    0.0000 C   0  0
   16.1773    5.8319    0.0000 C   0  0
   15.4520    5.8319    0.0000 C   0  0
   14.7267    6.2478    0.0000 C   0  0
   14.0014    5.8319    0.0000 C   0  0
   13.2762    5.8319    0.0000 C   0  0
   12.5509    6.2478    0.0000 C   0  0
   11.8256    5.8319    0.0000 C   0  0
   11.1004    5.8319    0.0000 C   0  0
   10.3751    6.2478    0.0000 C   0  0
    9.6498    5.8319    0.0000 C   0  0
    8.9245    5.8319    0.0000 C   0  0
    8.1993    6.2478    0.0000 C   0  0
    7.4740    5.8319    0.0000 C   0  0
    6.7487    6.2478    0.0000 C   0  0
    6.0234    5.8319    0.0000 C   0  0
    5.2982    6.2478    0.0000 C   0  0
   16.6044    7.3818    0.0000 C   0  0
   15.8791    6.9675    0.0000 C   0  0
   15.1538    7.3818    0.0000 C   0  0
   14.4285    6.9675    0.0000 C   0  0
   13.7033    7.3818    0.0000 C   0  0
   12.9780    6.9675    0.0000 C   0  0
   12.2527    7.3818    0.0000 C   0  0
   11.5275    6.9675    0.0000 C   0  0
   10.8022    7.3818    0.0000 C   0  0
   10.0769    6.9675    0.0000 C   0  0
    9.3516    7.3818    0.0000 C   0  0
    8.6264    6.9675    0.0000 C   0  0
    7.9011    7.3818    0.0000 C   0  0
    7.1758    6.9675    0.0000 C   0  0
    6.4505    7.3818    0.0000 C   0  0
    5.7253    6.9675    0.0000 C   0  0
    5.0000    7.3818    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010153

> <Synonyms>
LMGL02010153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010153

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22751

> <Molecular_Formula>
C42H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.553625

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.9763    6.9562    0.0000 O   0  0
   21.2609    7.3682    0.0000 C   0  0
   20.5452    6.9562    0.0000 C   0  0  1  0  0  0
   19.8298    7.3682    0.0000 C   0  0
   19.1142    6.9562    0.0000 O   0  0
   18.3988    7.3682    0.0000 C   0  0
   18.3988    8.1951    0.0000 O   0  0
   20.1316    6.2406    0.0000 O   0  0
   19.4162    5.8272    0.0000 C   0  0
   19.4162    5.0000    0.0000 O   0  0
   18.7008    6.2406    0.0000 C   0  0
   17.6833    6.9562    0.0000 C   0  0
   17.9800    5.8272    0.0000 C   0  0
   17.2589    6.2406    0.0000 C   0  0
   16.5378    5.8272    0.0000 C   0  0
   15.8167    6.2406    0.0000 C   0  0
   15.0956    5.8272    0.0000 C   0  0
   14.3745    6.2406    0.0000 C   0  0
   13.6533    5.8272    0.0000 C   0  0
   12.9322    6.2406    0.0000 C   0  0
   12.2111    5.8272    0.0000 C   0  0
   11.4900    6.2406    0.0000 C   0  0
   10.7689    5.8272    0.0000 C   0  0
   10.0478    6.2406    0.0000 C   0  0
    9.3267    5.8272    0.0000 C   0  0
    8.6056    6.2406    0.0000 C   0  0
    7.8844    5.8272    0.0000 C   0  0
    7.1633    6.2406    0.0000 C   0  0
    6.4422    5.8272    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.9624    7.3682    0.0000 C   0  0
   16.2413    6.9562    0.0000 C   0  0
   15.5202    7.3682    0.0000 C   0  0
   14.7991    6.9562    0.0000 C   0  0
   14.0780    7.3682    0.0000 C   0  0
   13.3569    6.9562    0.0000 C   0  0
   12.6358    7.3682    0.0000 C   0  0
   11.9147    7.3682    0.0000 C   0  0
   11.1935    6.9562    0.0000 C   0  0
   10.4724    7.3682    0.0000 C   0  0
    9.7513    7.3682    0.0000 C   0  0
    9.0302    6.9562    0.0000 C   0  0
    8.3091    7.3682    0.0000 C   0  0
    7.5880    6.9562    0.0000 C   0  0
    6.8669    7.3682    0.0000 C   0  0
    6.1458    6.9562    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010155

> <Synonyms>
LMGL02010155

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010155

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22752

> <Molecular_Formula>
C42H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.8491    6.9730    0.0000 O   0  0
   22.1276    7.3885    0.0000 C   0  0
   21.4057    6.9730    0.0000 C   0  0  1  0  0  0
   20.6842    7.3885    0.0000 C   0  0
   19.9625    6.9730    0.0000 O   0  0
   19.2409    7.3885    0.0000 C   0  0
   19.2409    8.2225    0.0000 O   0  0
   20.9886    6.2512    0.0000 O   0  0
   20.2671    5.8343    0.0000 C   0  0
   20.2671    5.0000    0.0000 O   0  0
   19.5456    6.2512    0.0000 C   0  0
   18.5193    6.9730    0.0000 C   0  0
   18.8186    5.8343    0.0000 C   0  0
   18.0913    6.2512    0.0000 C   0  0
   17.3640    5.8343    0.0000 C   0  0
   16.6367    6.2512    0.0000 C   0  0
   15.9094    5.8343    0.0000 C   0  0
   15.1821    6.2512    0.0000 C   0  0
   14.4548    5.8343    0.0000 C   0  0
   13.7275    6.2512    0.0000 C   0  0
   13.0002    6.2512    0.0000 C   0  0
   12.2729    5.8343    0.0000 C   0  0
   11.5456    6.2512    0.0000 C   0  0
   10.8183    6.2512    0.0000 C   0  0
   10.0911    5.8343    0.0000 C   0  0
    9.3638    6.2512    0.0000 C   0  0
    8.6365    6.2512    0.0000 C   0  0
    7.9092    5.8343    0.0000 C   0  0
    7.1819    6.2512    0.0000 C   0  0
    6.4546    5.8343    0.0000 C   0  0
    5.7273    6.2512    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7923    7.3885    0.0000 C   0  0
   17.0650    6.9730    0.0000 C   0  0
   16.3377    7.3885    0.0000 C   0  0
   15.6104    6.9730    0.0000 C   0  0
   14.8831    7.3885    0.0000 C   0  0
   14.1558    6.9730    0.0000 C   0  0
   13.4285    7.3885    0.0000 C   0  0
   12.7012    7.3885    0.0000 C   0  0
   11.9739    6.9730    0.0000 C   0  0
   11.2466    7.3885    0.0000 C   0  0
   10.5194    7.3885    0.0000 C   0  0
    9.7921    6.9730    0.0000 C   0  0
    9.0648    7.3885    0.0000 C   0  0
    8.3375    6.9730    0.0000 C   0  0
    7.6102    7.3885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010158

> <Synonyms>
LMGL02010158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010158

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22753

> <Molecular_Formula>
C42H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.537975

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.7478    6.9618    0.0000 O   0  0
   22.0303    7.3749    0.0000 C   0  0
   21.3126    6.9618    0.0000 C   0  0  1  0  0  0
   20.5952    7.3749    0.0000 C   0  0
   19.8775    6.9618    0.0000 O   0  0
   19.1601    7.3749    0.0000 C   0  0
   19.1601    8.2042    0.0000 O   0  0
   20.8979    6.2441    0.0000 O   0  0
   20.1804    5.8295    0.0000 C   0  0
   20.1804    5.0000    0.0000 O   0  0
   19.4630    6.2441    0.0000 C   0  0
   18.4425    6.9618    0.0000 C   0  0
   18.7401    5.8295    0.0000 C   0  0
   18.0170    6.2441    0.0000 C   0  0
   17.2938    5.8295    0.0000 C   0  0
   16.5706    6.2441    0.0000 C   0  0
   15.8475    5.8295    0.0000 C   0  0
   15.1243    6.2441    0.0000 C   0  0
   14.4011    5.8295    0.0000 C   0  0
   13.6780    6.2441    0.0000 C   0  0
   12.9548    5.8295    0.0000 C   0  0
   12.2317    6.2441    0.0000 C   0  0
   11.5085    5.8295    0.0000 C   0  0
   10.7853    5.8295    0.0000 C   0  0
   10.0622    6.2441    0.0000 C   0  0
    9.3390    5.8295    0.0000 C   0  0
    8.6158    5.8295    0.0000 C   0  0
    7.8927    6.2441    0.0000 C   0  0
    7.1695    5.8295    0.0000 C   0  0
    6.4463    6.2441    0.0000 C   0  0
    5.7232    5.8295    0.0000 C   0  0
    5.0000    6.2441    0.0000 C   0  0
   17.7197    7.3749    0.0000 C   0  0
   16.9965    6.9618    0.0000 C   0  0
   16.2733    7.3749    0.0000 C   0  0
   15.5502    6.9618    0.0000 C   0  0
   14.8270    7.3749    0.0000 C   0  0
   14.1038    6.9618    0.0000 C   0  0
   13.3807    7.3749    0.0000 C   0  0
   12.6575    7.3749    0.0000 C   0  0
   11.9344    6.9618    0.0000 C   0  0
   11.2112    7.3749    0.0000 C   0  0
   10.4880    6.9618    0.0000 C   0  0
    9.7649    7.3749    0.0000 C   0  0
    9.0417    6.9618    0.0000 C   0  0
    8.3185    7.3749    0.0000 C   0  0
    7.5954    6.9618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010159

> <Synonyms>
LMGL02010159

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010159

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22754

> <Molecular_Formula>
C42H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.7988    6.9674    0.0000 O   0  0
   22.0793    7.3817    0.0000 C   0  0
   21.3595    6.9674    0.0000 C   0  0  1  0  0  0
   20.6400    7.3817    0.0000 C   0  0
   19.9203    6.9674    0.0000 O   0  0
   19.2008    7.3817    0.0000 C   0  0
   19.2008    8.2134    0.0000 O   0  0
   20.9436    6.2477    0.0000 O   0  0
   20.2241    5.8319    0.0000 C   0  0
   20.2241    5.0000    0.0000 O   0  0
   19.5046    6.2477    0.0000 C   0  0
   18.4812    6.9674    0.0000 C   0  0
   18.7796    5.8319    0.0000 C   0  0
   18.0544    6.2477    0.0000 C   0  0
   17.3292    5.8319    0.0000 C   0  0
   16.6039    6.2477    0.0000 C   0  0
   15.8787    5.8319    0.0000 C   0  0
   15.1534    5.8319    0.0000 C   0  0
   14.4282    6.2477    0.0000 C   0  0
   13.7029    5.8319    0.0000 C   0  0
   12.9777    5.8319    0.0000 C   0  0
   12.2524    6.2477    0.0000 C   0  0
   11.5272    5.8319    0.0000 C   0  0
   10.8020    5.8319    0.0000 C   0  0
   10.0767    6.2477    0.0000 C   0  0
    9.3515    5.8319    0.0000 C   0  0
    8.6262    5.8319    0.0000 C   0  0
    7.9010    6.2477    0.0000 C   0  0
    7.1757    5.8319    0.0000 C   0  0
    6.4505    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   17.7562    7.3817    0.0000 C   0  0
   17.0310    6.9674    0.0000 C   0  0
   16.3058    7.3817    0.0000 C   0  0
   15.5805    6.9674    0.0000 C   0  0
   14.8553    7.3817    0.0000 C   0  0
   14.1300    6.9674    0.0000 C   0  0
   13.4048    7.3817    0.0000 C   0  0
   12.6795    6.9674    0.0000 C   0  0
   11.9543    7.3817    0.0000 C   0  0
   11.2290    6.9674    0.0000 C   0  0
   10.5038    7.3817    0.0000 C   0  0
    9.7786    6.9674    0.0000 C   0  0
    9.0533    7.3817    0.0000 C   0  0
    8.3281    6.9674    0.0000 C   0  0
    7.6028    7.3817    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010160

> <Synonyms>
LMGL02010160

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010160

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22755

> <Molecular_Formula>
C42H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.553625

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   21.6948    6.9731    0.0000 O   0  0
   20.9732    7.3886    0.0000 C   0  0
   20.2513    6.9731    0.0000 C   0  0  1  0  0  0
   19.5297    7.3886    0.0000 C   0  0
   18.8079    6.9731    0.0000 O   0  0
   18.0863    7.3886    0.0000 C   0  0
   18.0863    8.2228    0.0000 O   0  0
   19.8342    6.2513    0.0000 O   0  0
   19.1126    5.8343    0.0000 C   0  0
   19.1126    5.0000    0.0000 O   0  0
   18.3910    6.2513    0.0000 C   0  0
   17.3646    6.9731    0.0000 C   0  0
   17.6640    5.8343    0.0000 C   0  0
   16.9366    6.2513    0.0000 C   0  0
   16.2093    5.8343    0.0000 C   0  0
   15.4819    5.8343    0.0000 C   0  0
   14.7546    6.2513    0.0000 C   0  0
   14.0272    5.8343    0.0000 C   0  0
   13.2999    5.8343    0.0000 C   0  0
   12.5725    6.2513    0.0000 C   0  0
   11.8452    5.8343    0.0000 C   0  0
   11.1178    5.8343    0.0000 C   0  0
   10.3905    6.2513    0.0000 C   0  0
    9.6631    5.8343    0.0000 C   0  0
    8.9358    5.8343    0.0000 C   0  0
    8.2084    6.2513    0.0000 C   0  0
    7.4811    5.8343    0.0000 C   0  0
    6.7537    5.8343    0.0000 C   0  0
    6.0264    6.2513    0.0000 C   0  0
    5.2990    5.8343    0.0000 C   0  0
   16.6376    7.3886    0.0000 C   0  0
   15.9103    6.9731    0.0000 C   0  0
   15.1829    7.3886    0.0000 C   0  0
   14.4556    6.9731    0.0000 C   0  0
   13.7282    7.3886    0.0000 C   0  0
   13.0009    6.9731    0.0000 C   0  0
   12.2735    7.3886    0.0000 C   0  0
   11.5462    6.9731    0.0000 C   0  0
   10.8188    7.3886    0.0000 C   0  0
   10.0915    6.9731    0.0000 C   0  0
    9.3641    7.3886    0.0000 C   0  0
    8.6368    6.9731    0.0000 C   0  0
    7.9094    7.3886    0.0000 C   0  0
    7.1821    6.9731    0.0000 C   0  0
    6.4547    7.3886    0.0000 C   0  0
    5.7274    6.9731    0.0000 C   0  0
    5.0000    7.3886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010166

> <Synonyms>
LMGL02010166

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010166

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22756

> <Molecular_Formula>
C42H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.537975

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.0243    6.9617    0.0000 O   0  0
   21.3069    7.3748    0.0000 C   0  0
   20.5891    6.9617    0.0000 C   0  0  1  0  0  0
   19.8717    7.3748    0.0000 C   0  0
   19.1541    6.9617    0.0000 O   0  0
   18.4367    7.3748    0.0000 C   0  0
   18.4367    8.2042    0.0000 O   0  0
   20.1744    6.2441    0.0000 O   0  0
   19.4570    5.8295    0.0000 C   0  0
   19.4570    5.0000    0.0000 O   0  0
   18.7396    6.2441    0.0000 C   0  0
   17.7191    6.9617    0.0000 C   0  0
   18.0167    5.8295    0.0000 C   0  0
   17.2936    6.2441    0.0000 C   0  0
   16.5704    5.8295    0.0000 C   0  0
   15.8473    6.2441    0.0000 C   0  0
   15.1241    5.8295    0.0000 C   0  0
   14.4010    6.2441    0.0000 C   0  0
   13.6778    5.8295    0.0000 C   0  0
   12.9547    6.2441    0.0000 C   0  0
   12.2315    5.8295    0.0000 C   0  0
   11.5084    6.2441    0.0000 C   0  0
   10.7852    5.8295    0.0000 C   0  0
   10.0621    6.2441    0.0000 C   0  0
    9.3389    5.8295    0.0000 C   0  0
    8.6158    6.2441    0.0000 C   0  0
    7.8926    5.8295    0.0000 C   0  0
    7.1695    6.2441    0.0000 C   0  0
    6.4463    5.8295    0.0000 C   0  0
    5.7232    6.2441    0.0000 C   0  0
    5.0000    5.8295    0.0000 C   0  0
   16.9963    7.3748    0.0000 C   0  0
   16.2731    6.9617    0.0000 C   0  0
   15.5500    7.3748    0.0000 C   0  0
   14.8268    6.9617    0.0000 C   0  0
   14.1037    7.3748    0.0000 C   0  0
   13.3805    6.9617    0.0000 C   0  0
   12.6574    7.3748    0.0000 C   0  0
   11.9342    7.3748    0.0000 C   0  0
   11.2111    6.9617    0.0000 C   0  0
   10.4879    7.3748    0.0000 C   0  0
    9.7648    7.3748    0.0000 C   0  0
    9.0416    6.9617    0.0000 C   0  0
    8.3185    7.3748    0.0000 C   0  0
    7.5953    7.3748    0.0000 C   0  0
    6.8722    6.9617    0.0000 C   0  0
    6.1490    7.3748    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010167

> <Synonyms>
LMGL02010167

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010167

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22757

> <Molecular_Formula>
C42H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.569275

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   22.7446    6.9614    0.0000 O   0  0
   22.0273    7.3745    0.0000 C   0  0
   21.3097    6.9614    0.0000 C   0  0  1  0  0  0
   20.5924    7.3745    0.0000 C   0  0
   19.8749    6.9614    0.0000 O   0  0
   19.1575    7.3745    0.0000 C   0  0
   19.1575    8.2037    0.0000 O   0  0
   20.8950    6.2439    0.0000 O   0  0
   20.1777    5.8294    0.0000 C   0  0
   20.1777    5.0000    0.0000 O   0  0
   19.4604    6.2439    0.0000 C   0  0
   18.4401    6.9614    0.0000 C   0  0
   18.7377    5.8294    0.0000 C   0  0
   18.0146    6.2439    0.0000 C   0  0
   17.2916    5.8294    0.0000 C   0  0
   16.5686    6.2439    0.0000 C   0  0
   15.8455    5.8294    0.0000 C   0  0
   15.1225    6.2439    0.0000 C   0  0
   14.3995    5.8294    0.0000 C   0  0
   13.6764    6.2439    0.0000 C   0  0
   12.9534    6.2439    0.0000 C   0  0
   12.2304    5.8294    0.0000 C   0  0
   11.5073    6.2439    0.0000 C   0  0
   10.7843    6.2439    0.0000 C   0  0
   10.0612    5.8294    0.0000 C   0  0
    9.3382    6.2439    0.0000 C   0  0
    8.6152    6.2439    0.0000 C   0  0
    7.8921    5.8294    0.0000 C   0  0
    7.1691    6.2439    0.0000 C   0  0
    6.4461    5.8294    0.0000 C   0  0
    5.7230    6.2439    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
   17.7174    7.3745    0.0000 C   0  0
   16.9944    6.9614    0.0000 C   0  0
   16.2713    7.3745    0.0000 C   0  0
   15.5483    6.9614    0.0000 C   0  0
   14.8253    7.3745    0.0000 C   0  0
   14.1022    6.9614    0.0000 C   0  0
   13.3792    7.3745    0.0000 C   0  0
   12.6561    6.9614    0.0000 C   0  0
   11.9331    7.3745    0.0000 C   0  0
   11.2101    6.9614    0.0000 C   0  0
   10.4870    7.3745    0.0000 C   0  0
    9.7640    6.9614    0.0000 C   0  0
    9.0410    7.3745    0.0000 C   0  0
    8.3179    6.9614    0.0000 C   0  0
    7.5949    7.3745    0.0000 C   0  0
    6.8719    6.9614    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010170

> <Synonyms>
LMGL02010170

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010170

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22758

> <Molecular_Formula>
C43H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.584925

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.7981    6.9674    0.0000 O   0  0
   22.0786    7.3816    0.0000 C   0  0
   21.3589    6.9674    0.0000 C   0  0  1  0  0  0
   20.6394    7.3816    0.0000 C   0  0
   19.9197    6.9674    0.0000 O   0  0
   19.2002    7.3816    0.0000 C   0  0
   19.2002    8.2133    0.0000 O   0  0
   20.9430    6.2477    0.0000 O   0  0
   20.2235    5.8319    0.0000 C   0  0
   20.2235    5.0000    0.0000 O   0  0
   19.5040    6.2477    0.0000 C   0  0
   18.4807    6.9674    0.0000 C   0  0
   18.7791    5.8319    0.0000 C   0  0
   18.0539    6.2477    0.0000 C   0  0
   17.3287    5.8319    0.0000 C   0  0
   16.6035    6.2477    0.0000 C   0  0
   15.8782    5.8319    0.0000 C   0  0
   15.1530    6.2477    0.0000 C   0  0
   14.4278    5.8319    0.0000 C   0  0
   13.7026    6.2477    0.0000 C   0  0
   12.9774    5.8319    0.0000 C   0  0
   12.2522    6.2477    0.0000 C   0  0
   11.5269    5.8319    0.0000 C   0  0
   10.8017    5.8319    0.0000 C   0  0
   10.0765    6.2477    0.0000 C   0  0
    9.3513    5.8319    0.0000 C   0  0
    8.6261    5.8319    0.0000 C   0  0
    7.9009    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   17.7558    7.3816    0.0000 C   0  0
   17.0305    6.9674    0.0000 C   0  0
   16.3053    7.3816    0.0000 C   0  0
   15.5801    6.9674    0.0000 C   0  0
   14.8549    7.3816    0.0000 C   0  0
   14.1297    6.9674    0.0000 C   0  0
   13.4045    7.3816    0.0000 C   0  0
   12.6792    7.3816    0.0000 C   0  0
   11.9540    6.9674    0.0000 C   0  0
   11.2288    7.3816    0.0000 C   0  0
   10.5036    7.3816    0.0000 C   0  0
    9.7784    6.9674    0.0000 C   0  0
    9.0532    7.3816    0.0000 C   0  0
    8.3279    6.9674    0.0000 C   0  0
    7.6027    7.3816    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010171

> <Synonyms>
LMGL02010171

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010171

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22759

> <Molecular_Formula>
C42H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.553625

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.8494    6.9730    0.0000 O   0  0
   22.1279    7.3885    0.0000 C   0  0
   21.4060    6.9730    0.0000 C   0  0  1  0  0  0
   20.6845    7.3885    0.0000 C   0  0
   19.9627    6.9730    0.0000 O   0  0
   19.2412    7.3885    0.0000 C   0  0
   19.2412    8.2226    0.0000 O   0  0
   20.9890    6.2513    0.0000 O   0  0
   20.2674    5.8343    0.0000 C   0  0
   20.2674    5.0000    0.0000 O   0  0
   19.5459    6.2513    0.0000 C   0  0
   18.5195    6.9730    0.0000 C   0  0
   18.8188    5.8343    0.0000 C   0  0
   18.0915    6.2513    0.0000 C   0  0
   17.3642    5.8343    0.0000 C   0  0
   16.6369    6.2513    0.0000 C   0  0
   15.9096    5.8343    0.0000 C   0  0
   15.1823    5.8343    0.0000 C   0  0
   14.4550    6.2513    0.0000 C   0  0
   13.7277    5.8343    0.0000 C   0  0
   13.0004    5.8343    0.0000 C   0  0
   12.2731    6.2513    0.0000 C   0  0
   11.5458    5.8343    0.0000 C   0  0
   10.8185    5.8343    0.0000 C   0  0
   10.0912    6.2513    0.0000 C   0  0
    9.3638    5.8343    0.0000 C   0  0
    8.6365    5.8343    0.0000 C   0  0
    7.9092    6.2513    0.0000 C   0  0
    7.1819    5.8343    0.0000 C   0  0
    6.4546    6.2513    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2513    0.0000 C   0  0
   17.7925    7.3885    0.0000 C   0  0
   17.0652    6.9730    0.0000 C   0  0
   16.3379    7.3885    0.0000 C   0  0
   15.6106    6.9730    0.0000 C   0  0
   14.8833    7.3885    0.0000 C   0  0
   14.1560    6.9730    0.0000 C   0  0
   13.4287    7.3885    0.0000 C   0  0
   12.7014    7.3885    0.0000 C   0  0
   11.9741    6.9730    0.0000 C   0  0
   11.2468    7.3885    0.0000 C   0  0
   10.5195    6.9730    0.0000 C   0  0
    9.7922    7.3885    0.0000 C   0  0
    9.0648    6.9730    0.0000 C   0  0
    8.3375    7.3885    0.0000 C   0  0
    7.6102    6.9730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010172

> <Synonyms>
LMGL02010172

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010172

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22760

> <Molecular_Formula>
C42H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.537975

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.8498    6.9731    0.0000 O   0  0
   22.1282    7.3885    0.0000 C   0  0
   21.4064    6.9731    0.0000 C   0  0  1  0  0  0
   20.6848    7.3885    0.0000 C   0  0
   19.9630    6.9731    0.0000 O   0  0
   19.2415    7.3885    0.0000 C   0  0
   19.2415    8.2226    0.0000 O   0  0
   20.9893    6.2513    0.0000 O   0  0
   20.2677    5.8343    0.0000 C   0  0
   20.2677    5.0000    0.0000 O   0  0
   19.5461    6.2513    0.0000 C   0  0
   18.5198    6.9731    0.0000 C   0  0
   18.8191    5.8343    0.0000 C   0  0
   18.0918    6.2513    0.0000 C   0  0
   17.3645    5.8343    0.0000 C   0  0
   16.6371    6.2513    0.0000 C   0  0
   15.9098    5.8343    0.0000 C   0  0
   15.1825    5.8343    0.0000 C   0  0
   14.4552    6.2513    0.0000 C   0  0
   13.7279    5.8343    0.0000 C   0  0
   13.0005    5.8343    0.0000 C   0  0
   12.2732    6.2513    0.0000 C   0  0
   11.5459    5.8343    0.0000 C   0  0
   10.8186    5.8343    0.0000 C   0  0
   10.0913    6.2513    0.0000 C   0  0
    9.3639    5.8343    0.0000 C   0  0
    8.6366    5.8343    0.0000 C   0  0
    7.9093    6.2513    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4546    5.8343    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7928    7.3885    0.0000 C   0  0
   17.0655    6.9731    0.0000 C   0  0
   16.3381    7.3885    0.0000 C   0  0
   15.6108    6.9731    0.0000 C   0  0
   14.8835    7.3885    0.0000 C   0  0
   14.1562    6.9731    0.0000 C   0  0
   13.4289    7.3885    0.0000 C   0  0
   12.7015    6.9731    0.0000 C   0  0
   11.9742    7.3885    0.0000 C   0  0
   11.2469    6.9731    0.0000 C   0  0
   10.5196    7.3885    0.0000 C   0  0
    9.7922    6.9731    0.0000 C   0  0
    9.0649    7.3885    0.0000 C   0  0
    8.3376    6.9731    0.0000 C   0  0
    7.6103    7.3885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010173

> <Synonyms>
LMGL02010173

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010173

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22761

> <Molecular_Formula>
C42H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.537975

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   21.8807    6.9452    0.0000 O   0  0
   21.1693    7.3548    0.0000 C   0  0
   20.4576    6.9452    0.0000 C   0  0  1  0  0  0
   19.7463    7.3548    0.0000 C   0  0
   19.0347    6.9452    0.0000 O   0  0
   18.3233    7.3548    0.0000 C   0  0
   18.3233    8.1771    0.0000 O   0  0
   20.0464    6.2336    0.0000 O   0  0
   19.3351    5.8225    0.0000 C   0  0
   19.3351    5.0000    0.0000 O   0  0
   18.6237    6.2336    0.0000 C   0  0
   17.6118    6.9452    0.0000 C   0  0
   17.9069    5.8225    0.0000 C   0  0
   17.1899    6.2336    0.0000 C   0  0
   16.4728    5.8225    0.0000 C   0  0
   15.7558    6.2336    0.0000 C   0  0
   15.0387    5.8225    0.0000 C   0  0
   14.3217    6.2336    0.0000 C   0  0
   13.6046    5.8225    0.0000 C   0  0
   12.8876    6.2336    0.0000 C   0  0
   12.1705    5.8225    0.0000 C   0  0
   11.4535    6.2336    0.0000 C   0  0
   10.7364    5.8225    0.0000 C   0  0
   10.0194    6.2336    0.0000 C   0  0
    9.3023    5.8225    0.0000 C   0  0
    8.5853    6.2336    0.0000 C   0  0
    7.8682    5.8225    0.0000 C   0  0
    7.1512    6.2336    0.0000 C   0  0
    6.4341    5.8225    0.0000 C   0  0
    5.7171    6.2336    0.0000 C   0  0
    5.0000    5.8225    0.0000 C   0  0
   16.8951    7.3548    0.0000 C   0  0
   16.1780    6.9452    0.0000 C   0  0
   15.4610    7.3548    0.0000 C   0  0
   14.7439    6.9452    0.0000 C   0  0
   14.0269    7.3548    0.0000 C   0  0
   13.3098    6.9452    0.0000 C   0  0
   12.5928    7.3548    0.0000 C   0  0
   11.8757    6.9452    0.0000 C   0  0
   11.1587    7.3548    0.0000 C   0  0
   10.4416    6.9452    0.0000 C   0  0
    9.7246    7.3548    0.0000 C   0  0
    9.0075    6.9452    0.0000 C   0  0
    8.2905    7.3548    0.0000 C   0  0
    7.5734    6.9452    0.0000 C   0  0
    6.8564    7.3548    0.0000 C   0  0
    6.1393    6.9452    0.0000 C   0  0
    5.4223    7.3548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010178

> <Synonyms>
LMGL02010178

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010178

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
22762

> <Molecular_Formula>
C43H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   22.7939    6.9669    0.0000 O   0  0
   22.0746    7.3811    0.0000 C   0  0
   21.3550    6.9669    0.0000 C   0  0  1  0  0  0
   20.6357    7.3811    0.0000 C   0  0
   19.9162    6.9669    0.0000 O   0  0
   19.1969    7.3811    0.0000 C   0  0
   19.1969    8.2125    0.0000 O   0  0
   20.9392    6.2474    0.0000 O   0  0
   20.2199    5.8317    0.0000 C   0  0
   20.2199    5.0000    0.0000 O   0  0
   19.5006    6.2474    0.0000 C   0  0
   18.4775    6.9669    0.0000 C   0  0
   18.7758    5.8317    0.0000 C   0  0
   18.0508    6.2474    0.0000 C   0  0
   17.3257    5.8317    0.0000 C   0  0
   16.6007    6.2474    0.0000 C   0  0
   15.8757    5.8317    0.0000 C   0  0
   15.1506    6.2474    0.0000 C   0  0
   14.4256    5.8317    0.0000 C   0  0
   13.7005    6.2474    0.0000 C   0  0
   12.9755    6.2474    0.0000 C   0  0
   12.2504    5.8317    0.0000 C   0  0
   11.5254    6.2474    0.0000 C   0  0
   10.8003    6.2474    0.0000 C   0  0
   10.0753    5.8317    0.0000 C   0  0
    9.3503    6.2474    0.0000 C   0  0
    8.6252    6.2474    0.0000 C   0  0
    7.9002    5.8317    0.0000 C   0  0
    7.1751    6.2474    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2474    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.7527    7.3811    0.0000 C   0  0
   17.0277    6.9669    0.0000 C   0  0
   16.3026    7.3811    0.0000 C   0  0
   15.5776    6.9669    0.0000 C   0  0
   14.8525    7.3811    0.0000 C   0  0
   14.1275    6.9669    0.0000 C   0  0
   13.4024    7.3811    0.0000 C   0  0
   12.6774    7.3811    0.0000 C   0  0
   11.9524    6.9669    0.0000 C   0  0
   11.2273    7.3811    0.0000 C   0  0
   10.5023    6.9669    0.0000 C   0  0
    9.7772    7.3811    0.0000 C   0  0
    9.0522    6.9669    0.0000 C   0  0
    8.3271    7.3811    0.0000 C   0  0
    7.6021    6.9669    0.0000 C   0  0
    6.8771    7.3811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010181

> <Synonyms>
LMGL02010181

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010181

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22763

> <Molecular_Formula>
C43H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.569275

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.9004    6.9787    0.0000 O   0  0
   22.1768    7.3953    0.0000 C   0  0
   21.4528    6.9787    0.0000 C   0  0  1  0  0  0
   20.7292    7.3953    0.0000 C   0  0
   20.0054    6.9787    0.0000 O   0  0
   19.2818    7.3953    0.0000 C   0  0
   19.2818    8.2318    0.0000 O   0  0
   21.0346    6.2548    0.0000 O   0  0
   20.3110    5.8367    0.0000 C   0  0
   20.3110    5.0000    0.0000 O   0  0
   19.5874    6.2548    0.0000 C   0  0
   18.5581    6.9787    0.0000 C   0  0
   18.8583    5.8367    0.0000 C   0  0
   18.1289    6.2548    0.0000 C   0  0
   17.3995    5.8367    0.0000 C   0  0
   16.6701    6.2548    0.0000 C   0  0
   15.9407    5.8367    0.0000 C   0  0
   15.2114    5.8367    0.0000 C   0  0
   14.4820    6.2548    0.0000 C   0  0
   13.7526    5.8367    0.0000 C   0  0
   13.0232    5.8367    0.0000 C   0  0
   12.2938    6.2548    0.0000 C   0  0
   11.5644    5.8367    0.0000 C   0  0
   10.8351    5.8367    0.0000 C   0  0
   10.1057    6.2548    0.0000 C   0  0
    9.3763    5.8367    0.0000 C   0  0
    8.6469    5.8367    0.0000 C   0  0
    7.9175    6.2548    0.0000 C   0  0
    7.1881    5.8367    0.0000 C   0  0
    6.4588    6.2548    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2548    0.0000 C   0  0
   17.8290    7.3953    0.0000 C   0  0
   17.0996    6.9787    0.0000 C   0  0
   16.3703    7.3953    0.0000 C   0  0
   15.6409    6.9787    0.0000 C   0  0
   14.9115    7.3953    0.0000 C   0  0
   14.1821    6.9787    0.0000 C   0  0
   13.4527    7.3953    0.0000 C   0  0
   12.7234    7.3953    0.0000 C   0  0
   11.9940    6.9787    0.0000 C   0  0
   11.2646    7.3953    0.0000 C   0  0
   10.5352    7.3953    0.0000 C   0  0
    9.8058    6.9787    0.0000 C   0  0
    9.0764    7.3953    0.0000 C   0  0
    8.3471    6.9787    0.0000 C   0  0
    7.6177    7.3953    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010183

> <Synonyms>
LMGL02010183

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010183

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22764

> <Molecular_Formula>
C42H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.522325

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.9007    6.9787    0.0000 O   0  0
   22.1771    7.3954    0.0000 C   0  0
   21.4532    6.9787    0.0000 C   0  0  1  0  0  0
   20.7295    7.3954    0.0000 C   0  0
   20.0057    6.9787    0.0000 O   0  0
   19.2821    7.3954    0.0000 C   0  0
   19.2821    8.2318    0.0000 O   0  0
   21.0349    6.2549    0.0000 O   0  0
   20.3113    5.8367    0.0000 C   0  0
   20.3113    5.0000    0.0000 O   0  0
   19.5876    6.2549    0.0000 C   0  0
   18.5584    6.9787    0.0000 C   0  0
   18.8585    5.8367    0.0000 C   0  0
   18.1291    6.2549    0.0000 C   0  0
   17.3997    5.8367    0.0000 C   0  0
   16.6704    6.2549    0.0000 C   0  0
   15.9410    5.8367    0.0000 C   0  0
   15.2116    5.8367    0.0000 C   0  0
   14.4822    6.2549    0.0000 C   0  0
   13.7528    5.8367    0.0000 C   0  0
   13.0234    5.8367    0.0000 C   0  0
   12.2940    6.2549    0.0000 C   0  0
   11.5646    5.8367    0.0000 C   0  0
   10.8352    5.8367    0.0000 C   0  0
   10.1058    6.2549    0.0000 C   0  0
    9.3764    5.8367    0.0000 C   0  0
    8.6470    5.8367    0.0000 C   0  0
    7.9176    6.2549    0.0000 C   0  0
    7.1882    5.8367    0.0000 C   0  0
    6.4588    5.8367    0.0000 C   0  0
    5.7294    6.2549    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   17.8293    7.3954    0.0000 C   0  0
   17.0999    6.9787    0.0000 C   0  0
   16.3705    7.3954    0.0000 C   0  0
   15.6411    6.9787    0.0000 C   0  0
   14.9117    7.3954    0.0000 C   0  0
   14.1823    6.9787    0.0000 C   0  0
   13.4529    7.3954    0.0000 C   0  0
   12.7235    7.3954    0.0000 C   0  0
   11.9941    6.9787    0.0000 C   0  0
   11.2647    7.3954    0.0000 C   0  0
   10.5353    6.9787    0.0000 C   0  0
    9.8059    7.3954    0.0000 C   0  0
    9.0765    6.9787    0.0000 C   0  0
    8.3471    7.3954    0.0000 C   0  0
    7.6177    6.9787    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010184

> <Synonyms>
LMGL02010184

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010184

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22765

> <Molecular_Formula>
C42H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.522325

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.9011    6.9787    0.0000 O   0  0
   22.1774    7.3954    0.0000 C   0  0
   21.4535    6.9787    0.0000 C   0  0  1  0  0  0
   20.7299    7.3954    0.0000 C   0  0
   20.0060    6.9787    0.0000 O   0  0
   19.2824    7.3954    0.0000 C   0  0
   19.2824    8.2319    0.0000 O   0  0
   21.0352    6.2549    0.0000 O   0  0
   20.3116    5.8367    0.0000 C   0  0
   20.3116    5.0000    0.0000 O   0  0
   19.5879    6.2549    0.0000 C   0  0
   18.5586    6.9787    0.0000 C   0  0
   18.8588    5.8367    0.0000 C   0  0
   18.1294    6.2549    0.0000 C   0  0
   17.4000    6.2549    0.0000 C   0  0
   16.6706    5.8367    0.0000 C   0  0
   15.9412    6.2549    0.0000 C   0  0
   15.2118    6.2549    0.0000 C   0  0
   14.4823    5.8367    0.0000 C   0  0
   13.7529    6.2549    0.0000 C   0  0
   13.0235    6.2549    0.0000 C   0  0
   12.2941    5.8367    0.0000 C   0  0
   11.5647    6.2549    0.0000 C   0  0
   10.8353    6.2549    0.0000 C   0  0
   10.1059    5.8367    0.0000 C   0  0
    9.3765    6.2549    0.0000 C   0  0
    8.6471    6.2549    0.0000 C   0  0
    7.9176    5.8367    0.0000 C   0  0
    7.1882    6.2549    0.0000 C   0  0
    6.4588    6.2549    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2549    0.0000 C   0  0
   17.8295    7.3954    0.0000 C   0  0
   17.1001    6.9787    0.0000 C   0  0
   16.3707    7.3954    0.0000 C   0  0
   15.6413    6.9787    0.0000 C   0  0
   14.9119    7.3954    0.0000 C   0  0
   14.1825    6.9787    0.0000 C   0  0
   13.4531    7.3954    0.0000 C   0  0
   12.7237    6.9787    0.0000 C   0  0
   11.9942    7.3954    0.0000 C   0  0
   11.2648    6.9787    0.0000 C   0  0
   10.5354    7.3954    0.0000 C   0  0
    9.8060    6.9787    0.0000 C   0  0
    9.0766    7.3954    0.0000 C   0  0
    8.3472    6.9787    0.0000 C   0  0
    7.6178    7.3954    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010185

> <Synonyms>
LMGL02010185

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010185

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22766

> <Molecular_Formula>
C42H70O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.522325

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.1751    6.9452    0.0000 O   0  0
   21.4638    7.3548    0.0000 C   0  0
   20.7521    6.9452    0.0000 C   0  0  1  0  0  0
   20.0408    7.3548    0.0000 C   0  0
   19.3292    6.9452    0.0000 O   0  0
   18.6178    7.3548    0.0000 C   0  0
   18.6178    8.1771    0.0000 O   0  0
   20.3409    6.2336    0.0000 O   0  0
   19.6296    5.8225    0.0000 C   0  0
   19.6296    5.0000    0.0000 O   0  0
   18.9182    6.2336    0.0000 C   0  0
   17.9064    6.9452    0.0000 C   0  0
   18.2015    5.8225    0.0000 C   0  0
   17.4844    6.2336    0.0000 C   0  0
   16.7674    5.8225    0.0000 C   0  0
   16.0503    6.2336    0.0000 C   0  0
   15.3333    5.8225    0.0000 C   0  0
   14.6163    6.2336    0.0000 C   0  0
   13.8992    5.8225    0.0000 C   0  0
   13.1822    6.2336    0.0000 C   0  0
   12.4652    5.8225    0.0000 C   0  0
   11.7481    6.2336    0.0000 C   0  0
   11.0311    5.8225    0.0000 C   0  0
   10.3140    6.2336    0.0000 C   0  0
    9.5970    5.8225    0.0000 C   0  0
    8.8800    6.2336    0.0000 C   0  0
    8.1629    5.8225    0.0000 C   0  0
    7.4459    6.2336    0.0000 C   0  0
    6.7289    5.8225    0.0000 C   0  0
    6.0118    6.2336    0.0000 C   0  0
    5.2948    5.8225    0.0000 C   0  0
   17.1896    7.3548    0.0000 C   0  0
   16.4726    6.9452    0.0000 C   0  0
   15.7556    7.3548    0.0000 C   0  0
   15.0385    6.9452    0.0000 C   0  0
   14.3215    7.3548    0.0000 C   0  0
   13.6045    6.9452    0.0000 C   0  0
   12.8874    7.3548    0.0000 C   0  0
   12.1704    6.9452    0.0000 C   0  0
   11.4533    7.3548    0.0000 C   0  0
   10.7363    6.9452    0.0000 C   0  0
   10.0193    7.3548    0.0000 C   0  0
    9.3022    6.9452    0.0000 C   0  0
    8.5852    7.3548    0.0000 C   0  0
    7.8681    6.9452    0.0000 C   0  0
    7.1511    7.3548    0.0000 C   0  0
    6.4341    6.9452    0.0000 C   0  0
    5.7170    7.3548    0.0000 C   0  0
    5.0000    6.9452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010189

> <Synonyms>
LMGL02010189

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010189

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
22767

> <Molecular_Formula>
C44H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.647525

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.5971    6.9451    0.0000 O   0  0
   21.8857    7.3547    0.0000 C   0  0
   21.1741    6.9451    0.0000 C   0  0  1  0  0  0
   20.4627    7.3547    0.0000 C   0  0
   19.7512    6.9451    0.0000 O   0  0
   19.0398    7.3547    0.0000 C   0  0
   19.0398    8.1770    0.0000 O   0  0
   20.7629    6.2336    0.0000 O   0  0
   20.0515    5.8225    0.0000 C   0  0
   20.0515    5.0000    0.0000 O   0  0
   19.3402    6.2336    0.0000 C   0  0
   18.3284    6.9451    0.0000 C   0  0
   18.6235    5.8225    0.0000 C   0  0
   17.9064    6.2336    0.0000 C   0  0
   17.1894    5.8225    0.0000 C   0  0
   16.4724    6.2336    0.0000 C   0  0
   15.7554    5.8225    0.0000 C   0  0
   15.0383    6.2336    0.0000 C   0  0
   14.3213    5.8225    0.0000 C   0  0
   13.6043    6.2336    0.0000 C   0  0
   12.8873    5.8225    0.0000 C   0  0
   12.1702    6.2336    0.0000 C   0  0
   11.4532    5.8225    0.0000 C   0  0
   10.7362    6.2336    0.0000 C   0  0
   10.0192    5.8225    0.0000 C   0  0
    9.3021    6.2336    0.0000 C   0  0
    8.5851    5.8225    0.0000 C   0  0
    7.8681    6.2336    0.0000 C   0  0
    7.1511    5.8225    0.0000 C   0  0
    6.4340    6.2336    0.0000 C   0  0
    5.7170    5.8225    0.0000 C   0  0
    5.0000    6.2336    0.0000 C   0  0
   17.6117    7.3547    0.0000 C   0  0
   16.8946    6.9451    0.0000 C   0  0
   16.1776    7.3547    0.0000 C   0  0
   15.4606    6.9451    0.0000 C   0  0
   14.7436    7.3547    0.0000 C   0  0
   14.0265    6.9451    0.0000 C   0  0
   13.3095    7.3547    0.0000 C   0  0
   12.5925    6.9451    0.0000 C   0  0
   11.8755    7.3547    0.0000 C   0  0
   11.1584    6.9451    0.0000 C   0  0
   10.4414    7.3547    0.0000 C   0  0
    9.7244    6.9451    0.0000 C   0  0
    9.0074    7.3547    0.0000 C   0  0
    8.2903    6.9451    0.0000 C   0  0
    7.5733    7.3547    0.0000 C   0  0
    6.8563    6.9451    0.0000 C   0  0
    6.1393    7.3547    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010190

> <Synonyms>
LMGL02010190

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010190

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
22768

> <Molecular_Formula>
C44H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.647525

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   22.8434    6.9724    0.0000 O   0  0
   22.1221    7.3877    0.0000 C   0  0
   21.4005    6.9724    0.0000 C   0  0  1  0  0  0
   20.6792    7.3877    0.0000 C   0  0
   19.9577    6.9724    0.0000 O   0  0
   19.2364    7.3877    0.0000 C   0  0
   19.2364    8.2215    0.0000 O   0  0
   20.9836    6.2508    0.0000 O   0  0
   20.2623    5.8340    0.0000 C   0  0
   20.2623    5.0000    0.0000 O   0  0
   19.5409    6.2508    0.0000 C   0  0
   18.5150    6.9724    0.0000 C   0  0
   18.8142    5.8340    0.0000 C   0  0
   18.0871    6.2508    0.0000 C   0  0
   17.3601    5.8340    0.0000 C   0  0
   16.6330    6.2508    0.0000 C   0  0
   15.9059    5.8340    0.0000 C   0  0
   15.1789    6.2508    0.0000 C   0  0
   14.4518    5.8340    0.0000 C   0  0
   13.7247    6.2508    0.0000 C   0  0
   12.9977    6.2508    0.0000 C   0  0
   12.2706    5.8340    0.0000 C   0  0
   11.5436    6.2508    0.0000 C   0  0
   10.8165    6.2508    0.0000 C   0  0
   10.0894    5.8340    0.0000 C   0  0
    9.3624    6.2508    0.0000 C   0  0
    8.6353    6.2508    0.0000 C   0  0
    7.9082    5.8340    0.0000 C   0  0
    7.1812    6.2508    0.0000 C   0  0
    6.4541    5.8340    0.0000 C   0  0
    5.7271    6.2508    0.0000 C   0  0
    5.0000    5.8340    0.0000 C   0  0
   17.7882    7.3877    0.0000 C   0  0
   17.0612    6.9724    0.0000 C   0  0
   16.3341    7.3877    0.0000 C   0  0
   15.6070    6.9724    0.0000 C   0  0
   14.8800    7.3877    0.0000 C   0  0
   14.1529    6.9724    0.0000 C   0  0
   13.4258    7.3877    0.0000 C   0  0
   12.6988    7.3877    0.0000 C   0  0
   11.9717    6.9724    0.0000 C   0  0
   11.2447    7.3877    0.0000 C   0  0
   10.5176    7.3877    0.0000 C   0  0
    9.7905    6.9724    0.0000 C   0  0
    9.0635    7.3877    0.0000 C   0  0
    8.3364    6.9724    0.0000 C   0  0
    7.6093    7.3877    0.0000 C   0  0
    6.8823    6.9724    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010192

> <Synonyms>
LMGL02010192

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010192

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22769

> <Molecular_Formula>
C43H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.553625

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.9519    6.9844    0.0000 O   0  0
   22.2262    7.4022    0.0000 C   0  0
   21.5002    6.9844    0.0000 C   0  0  1  0  0  0
   20.7745    7.4022    0.0000 C   0  0
   20.0487    6.9844    0.0000 O   0  0
   19.3230    7.4022    0.0000 C   0  0
   19.3230    8.2411    0.0000 O   0  0
   21.0808    6.2585    0.0000 O   0  0
   20.3551    5.8391    0.0000 C   0  0
   20.3551    5.0000    0.0000 O   0  0
   19.6294    6.2585    0.0000 C   0  0
   18.5972    6.9844    0.0000 C   0  0
   18.8982    5.8391    0.0000 C   0  0
   18.1667    6.2585    0.0000 C   0  0
   17.4352    5.8391    0.0000 C   0  0
   16.7037    6.2585    0.0000 C   0  0
   15.9723    5.8391    0.0000 C   0  0
   15.2408    5.8391    0.0000 C   0  0
   14.5093    6.2585    0.0000 C   0  0
   13.7778    5.8391    0.0000 C   0  0
   13.0463    5.8391    0.0000 C   0  0
   12.3148    6.2585    0.0000 C   0  0
   11.5834    5.8391    0.0000 C   0  0
   10.8519    5.8391    0.0000 C   0  0
   10.1204    6.2585    0.0000 C   0  0
    9.3889    5.8391    0.0000 C   0  0
    8.6574    5.8391    0.0000 C   0  0
    7.9259    6.2585    0.0000 C   0  0
    7.1945    5.8391    0.0000 C   0  0
    6.4630    5.8391    0.0000 C   0  0
    5.7315    6.2585    0.0000 C   0  0
    5.0000    5.8391    0.0000 C   0  0
   17.8660    7.4022    0.0000 C   0  0
   17.1345    6.9844    0.0000 C   0  0
   16.4030    7.4022    0.0000 C   0  0
   15.6715    6.9844    0.0000 C   0  0
   14.9401    7.4022    0.0000 C   0  0
   14.2086    6.9844    0.0000 C   0  0
   13.4771    7.4022    0.0000 C   0  0
   12.7456    7.4022    0.0000 C   0  0
   12.0141    6.9844    0.0000 C   0  0
   11.2826    7.4022    0.0000 C   0  0
   10.5511    7.4022    0.0000 C   0  0
    9.8197    6.9844    0.0000 C   0  0
    9.0882    7.4022    0.0000 C   0  0
    8.3567    6.9844    0.0000 C   0  0
    7.6252    7.4022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010195

> <Synonyms>
LMGL02010195

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010195

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22770

> <Molecular_Formula>
C42H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.506675

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   22.9523    6.9844    0.0000 O   0  0
   22.2266    7.4023    0.0000 C   0  0
   21.5006    6.9844    0.0000 C   0  0  1  0  0  0
   20.7749    7.4023    0.0000 C   0  0
   20.0489    6.9844    0.0000 O   0  0
   19.3232    7.4023    0.0000 C   0  0
   19.3232    8.2411    0.0000 O   0  0
   21.0811    6.2585    0.0000 O   0  0
   20.3554    5.8391    0.0000 C   0  0
   20.3554    5.0000    0.0000 O   0  0
   19.6297    6.2585    0.0000 C   0  0
   18.5974    6.9844    0.0000 C   0  0
   18.8985    5.8391    0.0000 C   0  0
   18.1670    6.2585    0.0000 C   0  0
   17.4355    6.2585    0.0000 C   0  0
   16.7040    5.8391    0.0000 C   0  0
   15.9725    6.2585    0.0000 C   0  0
   15.2410    6.2585    0.0000 C   0  0
   14.5095    5.8391    0.0000 C   0  0
   13.7780    6.2585    0.0000 C   0  0
   13.0465    6.2585    0.0000 C   0  0
   12.3150    5.8391    0.0000 C   0  0
   11.5835    6.2585    0.0000 C   0  0
   10.8520    6.2585    0.0000 C   0  0
   10.1205    5.8391    0.0000 C   0  0
    9.3890    6.2585    0.0000 C   0  0
    8.6575    6.2585    0.0000 C   0  0
    7.9260    5.8391    0.0000 C   0  0
    7.1945    6.2585    0.0000 C   0  0
    6.4630    6.2585    0.0000 C   0  0
    5.7315    5.8391    0.0000 C   0  0
    5.0000    6.2585    0.0000 C   0  0
   17.8662    7.4023    0.0000 C   0  0
   17.1347    6.9844    0.0000 C   0  0
   16.4032    7.4023    0.0000 C   0  0
   15.6717    6.9844    0.0000 C   0  0
   14.9402    7.4023    0.0000 C   0  0
   14.2087    6.9844    0.0000 C   0  0
   13.4773    7.4023    0.0000 C   0  0
   12.7458    7.4023    0.0000 C   0  0
   12.0143    6.9844    0.0000 C   0  0
   11.2828    7.4023    0.0000 C   0  0
   10.5513    6.9844    0.0000 C   0  0
    9.8198    7.4023    0.0000 C   0  0
    9.0883    6.9844    0.0000 C   0  0
    8.3568    7.4023    0.0000 C   0  0
    7.6253    6.9844    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010196

> <Synonyms>
LMGL02010196

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010196

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22771

> <Molecular_Formula>
C42H68O5

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.506675

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.2215    6.9504    0.0000 O   0  0
   21.5082    7.3611    0.0000 C   0  0
   20.7946    6.9504    0.0000 C   0  0  1  0  0  0
   20.0813    7.3611    0.0000 C   0  0
   19.3678    6.9504    0.0000 O   0  0
   18.6546    7.3611    0.0000 C   0  0
   18.6546    8.1856    0.0000 O   0  0
   20.3823    6.2369    0.0000 O   0  0
   19.6690    5.8247    0.0000 C   0  0
   19.6690    5.0000    0.0000 O   0  0
   18.9557    6.2369    0.0000 C   0  0
   17.9412    6.9504    0.0000 C   0  0
   18.2371    5.8247    0.0000 C   0  0
   17.5181    6.2369    0.0000 C   0  0
   16.7991    5.8247    0.0000 C   0  0
   16.0802    6.2369    0.0000 C   0  0
   15.3612    5.8247    0.0000 C   0  0
   14.6422    6.2369    0.0000 C   0  0
   13.9232    5.8247    0.0000 C   0  0
   13.2043    6.2369    0.0000 C   0  0
   12.4853    5.8247    0.0000 C   0  0
   11.7663    6.2369    0.0000 C   0  0
   11.0474    5.8247    0.0000 C   0  0
   10.3284    6.2369    0.0000 C   0  0
    9.6094    5.8247    0.0000 C   0  0
    8.8904    6.2369    0.0000 C   0  0
    8.1715    5.8247    0.0000 C   0  0
    7.4525    6.2369    0.0000 C   0  0
    6.7335    5.8247    0.0000 C   0  0
    6.0145    6.2369    0.0000 C   0  0
    5.2956    5.8247    0.0000 C   0  0
   17.2225    7.3611    0.0000 C   0  0
   16.5035    6.9504    0.0000 C   0  0
   15.7846    7.3611    0.0000 C   0  0
   15.0656    6.9504    0.0000 C   0  0
   14.3466    7.3611    0.0000 C   0  0
   13.6277    6.9504    0.0000 C   0  0
   12.9087    7.3611    0.0000 C   0  0
   12.1897    6.9504    0.0000 C   0  0
   11.4707    7.3611    0.0000 C   0  0
   10.7518    7.3611    0.0000 C   0  0
   10.0328    6.9504    0.0000 C   0  0
    9.3138    7.3611    0.0000 C   0  0
    8.5949    6.9504    0.0000 C   0  0
    7.8759    7.3611    0.0000 C   0  0
    7.1569    6.9504    0.0000 C   0  0
    6.4379    7.3611    0.0000 C   0  0
    5.7190    6.9504    0.0000 C   0  0
    5.0000    7.3611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010199

> <Synonyms>
LMGL02010199

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010199

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22772

> <Molecular_Formula>
C44H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.631875

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.6449    6.9504    0.0000 O   0  0
   21.9316    7.3611    0.0000 C   0  0
   21.2180    6.9504    0.0000 C   0  0  1  0  0  0
   20.5047    7.3611    0.0000 C   0  0
   19.7912    6.9504    0.0000 O   0  0
   19.0780    7.3611    0.0000 C   0  0
   19.0780    8.1856    0.0000 O   0  0
   20.8057    6.2369    0.0000 O   0  0
   20.0924    5.8247    0.0000 C   0  0
   20.0924    5.0000    0.0000 O   0  0
   19.3791    6.2369    0.0000 C   0  0
   18.3646    6.9504    0.0000 C   0  0
   18.6605    5.8247    0.0000 C   0  0
   17.9415    6.2369    0.0000 C   0  0
   17.2225    5.8247    0.0000 C   0  0
   16.5035    6.2369    0.0000 C   0  0
   15.7846    5.8247    0.0000 C   0  0
   15.0656    6.2369    0.0000 C   0  0
   14.3466    5.8247    0.0000 C   0  0
   13.6277    6.2369    0.0000 C   0  0
   12.9087    5.8247    0.0000 C   0  0
   12.1897    6.2369    0.0000 C   0  0
   11.4707    5.8247    0.0000 C   0  0
   10.7518    5.8247    0.0000 C   0  0
   10.0328    6.2369    0.0000 C   0  0
    9.3138    5.8247    0.0000 C   0  0
    8.5949    6.2369    0.0000 C   0  0
    7.8759    5.8247    0.0000 C   0  0
    7.1569    6.2369    0.0000 C   0  0
    6.4379    5.8247    0.0000 C   0  0
    5.7190    6.2369    0.0000 C   0  0
    5.0000    5.8247    0.0000 C   0  0
   17.6459    7.3611    0.0000 C   0  0
   16.9269    6.9504    0.0000 C   0  0
   16.2080    7.3611    0.0000 C   0  0
   15.4890    6.9504    0.0000 C   0  0
   14.7700    7.3611    0.0000 C   0  0
   14.0511    6.9504    0.0000 C   0  0
   13.3321    7.3611    0.0000 C   0  0
   12.6131    6.9504    0.0000 C   0  0
   11.8941    7.3611    0.0000 C   0  0
   11.1752    6.9504    0.0000 C   0  0
   10.4562    7.3611    0.0000 C   0  0
    9.7372    6.9504    0.0000 C   0  0
    9.0183    7.3611    0.0000 C   0  0
    8.2993    6.9504    0.0000 C   0  0
    7.5803    7.3611    0.0000 C   0  0
    6.8613    6.9504    0.0000 C   0  0
    6.1424    7.3611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010201

> <Synonyms>
LMGL02010201

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010201

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22773

> <Molecular_Formula>
C44H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.631875

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   22.8932    6.9779    0.0000 O   0  0
   22.1699    7.3944    0.0000 C   0  0
   21.4463    6.9779    0.0000 C   0  0  1  0  0  0
   20.7230    7.3944    0.0000 C   0  0
   19.9995    6.9779    0.0000 O   0  0
   19.2761    7.3944    0.0000 C   0  0
   19.2761    8.2305    0.0000 O   0  0
   21.0282    6.2543    0.0000 O   0  0
   20.3049    5.8363    0.0000 C   0  0
   20.3049    5.0000    0.0000 O   0  0
   19.5815    6.2543    0.0000 C   0  0
   18.5527    6.9779    0.0000 C   0  0
   18.8528    5.8363    0.0000 C   0  0
   18.1237    6.2543    0.0000 C   0  0
   17.3946    5.8363    0.0000 C   0  0
   16.6655    6.2543    0.0000 C   0  0
   15.9364    5.8363    0.0000 C   0  0
   15.2073    6.2543    0.0000 C   0  0
   14.4782    5.8363    0.0000 C   0  0
   13.7491    6.2543    0.0000 C   0  0
   13.0200    6.2543    0.0000 C   0  0
   12.2909    5.8363    0.0000 C   0  0
   11.5618    6.2543    0.0000 C   0  0
   10.8327    6.2543    0.0000 C   0  0
   10.1036    5.8363    0.0000 C   0  0
    9.3746    6.2543    0.0000 C   0  0
    8.6455    6.2543    0.0000 C   0  0
    7.9164    5.8363    0.0000 C   0  0
    7.1873    6.2543    0.0000 C   0  0
    6.4582    5.8363    0.0000 C   0  0
    5.7291    6.2543    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8239    7.3944    0.0000 C   0  0
   17.0948    6.9779    0.0000 C   0  0
   16.3657    7.3944    0.0000 C   0  0
   15.6367    6.9779    0.0000 C   0  0
   14.9076    7.3944    0.0000 C   0  0
   14.1785    6.9779    0.0000 C   0  0
   13.4494    7.3944    0.0000 C   0  0
   12.7203    7.3944    0.0000 C   0  0
   11.9912    6.9779    0.0000 C   0  0
   11.2621    7.3944    0.0000 C   0  0
   10.5330    7.3944    0.0000 C   0  0
    9.8039    6.9779    0.0000 C   0  0
    9.0748    7.3944    0.0000 C   0  0
    8.3457    7.3944    0.0000 C   0  0
    7.6166    6.9779    0.0000 C   0  0
    6.8875    7.3944    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010202

> <Synonyms>
LMGL02010202

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010202

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22774

> <Molecular_Formula>
C43H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.537975

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   23.0038    6.9901    0.0000 O   0  0
   22.2760    7.4092    0.0000 C   0  0
   21.5479    6.9901    0.0000 C   0  0  1  0  0  0
   20.8201    7.4092    0.0000 C   0  0
   20.0921    6.9901    0.0000 O   0  0
   19.3643    7.4092    0.0000 C   0  0
   19.3643    8.2504    0.0000 O   0  0
   21.1272    6.2621    0.0000 O   0  0
   20.3994    5.8415    0.0000 C   0  0
   20.3994    5.0000    0.0000 O   0  0
   19.6716    6.2621    0.0000 C   0  0
   18.6364    6.9901    0.0000 C   0  0
   18.9383    5.8415    0.0000 C   0  0
   18.2047    6.2621    0.0000 C   0  0
   17.4711    6.2621    0.0000 C   0  0
   16.7376    5.8415    0.0000 C   0  0
   16.0040    6.2621    0.0000 C   0  0
   15.2704    6.2621    0.0000 C   0  0
   14.5368    5.8415    0.0000 C   0  0
   13.8032    6.2621    0.0000 C   0  0
   13.0696    6.2621    0.0000 C   0  0
   12.3360    5.8415    0.0000 C   0  0
   11.6024    6.2621    0.0000 C   0  0
   10.8688    6.2621    0.0000 C   0  0
   10.1352    5.8415    0.0000 C   0  0
    9.4016    6.2621    0.0000 C   0  0
    8.6680    6.2621    0.0000 C   0  0
    7.9344    5.8415    0.0000 C   0  0
    7.2008    6.2621    0.0000 C   0  0
    6.4672    6.2621    0.0000 C   0  0
    5.7336    5.8415    0.0000 C   0  0
    5.0000    6.2621    0.0000 C   0  0
   17.9032    7.4092    0.0000 C   0  0
   17.1696    6.9901    0.0000 C   0  0
   16.4360    7.4092    0.0000 C   0  0
   15.7024    6.9901    0.0000 C   0  0
   14.9688    7.4092    0.0000 C   0  0
   14.2352    6.9901    0.0000 C   0  0
   13.5016    7.4092    0.0000 C   0  0
   12.7680    7.4092    0.0000 C   0  0
   12.0344    6.9901    0.0000 C   0  0
   11.3008    7.4092    0.0000 C   0  0
   10.5672    7.4092    0.0000 C   0  0
    9.8336    6.9901    0.0000 C   0  0
    9.1000    7.4092    0.0000 C   0  0
    8.3664    6.9901    0.0000 C   0  0
    7.6328    7.4092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010206

> <Synonyms>
LMGL02010206

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010206

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22775

> <Molecular_Formula>
C42H66O5

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.491025

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.2680    6.9557    0.0000 O   0  0
   21.5528    7.3675    0.0000 C   0  0
   20.8373    6.9557    0.0000 C   0  0  1  0  0  0
   20.1221    7.3675    0.0000 C   0  0
   19.4067    6.9557    0.0000 O   0  0
   18.6915    7.3675    0.0000 C   0  0
   18.6915    8.1943    0.0000 O   0  0
   20.4239    6.2403    0.0000 O   0  0
   19.7087    5.8270    0.0000 C   0  0
   19.7087    5.0000    0.0000 O   0  0
   18.9935    6.2403    0.0000 C   0  0
   17.9762    6.9557    0.0000 C   0  0
   18.2729    5.8270    0.0000 C   0  0
   17.5520    6.2403    0.0000 C   0  0
   16.8310    5.8270    0.0000 C   0  0
   16.1101    6.2403    0.0000 C   0  0
   15.3892    5.8270    0.0000 C   0  0
   14.6683    6.2403    0.0000 C   0  0
   13.9474    5.8270    0.0000 C   0  0
   13.2265    6.2403    0.0000 C   0  0
   12.5055    5.8270    0.0000 C   0  0
   11.7846    6.2403    0.0000 C   0  0
   11.0637    5.8270    0.0000 C   0  0
   10.3428    6.2403    0.0000 C   0  0
    9.6219    5.8270    0.0000 C   0  0
    8.9010    6.2403    0.0000 C   0  0
    8.1800    5.8270    0.0000 C   0  0
    7.4591    6.2403    0.0000 C   0  0
    6.7382    5.8270    0.0000 C   0  0
    6.0173    6.2403    0.0000 C   0  0
    5.2964    5.8270    0.0000 C   0  0
   17.2556    7.3675    0.0000 C   0  0
   16.5347    6.9557    0.0000 C   0  0
   15.8137    7.3675    0.0000 C   0  0
   15.0928    6.9557    0.0000 C   0  0
   14.3719    7.3675    0.0000 C   0  0
   13.6510    6.9557    0.0000 C   0  0
   12.9301    7.3675    0.0000 C   0  0
   12.2092    6.9557    0.0000 C   0  0
   11.4882    7.3675    0.0000 C   0  0
   10.7673    7.3675    0.0000 C   0  0
   10.0464    6.9557    0.0000 C   0  0
    9.3255    7.3675    0.0000 C   0  0
    8.6046    7.3675    0.0000 C   0  0
    7.8837    6.9557    0.0000 C   0  0
    7.1627    7.3675    0.0000 C   0  0
    6.4418    6.9557    0.0000 C   0  0
    5.7209    7.3675    0.0000 C   0  0
    5.0000    6.9557    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010209

> <Synonyms>
LMGL02010209

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010209

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22776

> <Molecular_Formula>
C44H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.616225

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.7412    6.9611    0.0000 O   0  0
   22.0240    7.3740    0.0000 C   0  0
   21.3066    6.9611    0.0000 C   0  0  1  0  0  0
   20.5894    7.3740    0.0000 C   0  0
   19.8720    6.9611    0.0000 O   0  0
   19.1548    7.3740    0.0000 C   0  0
   19.1548    8.2030    0.0000 O   0  0
   20.8920    6.2437    0.0000 O   0  0
   20.1748    5.8292    0.0000 C   0  0
   20.1748    5.0000    0.0000 O   0  0
   19.4577    6.2437    0.0000 C   0  0
   18.4376    6.9611    0.0000 C   0  0
   18.7351    5.8292    0.0000 C   0  0
   18.0122    6.2437    0.0000 C   0  0
   17.2893    5.8292    0.0000 C   0  0
   16.5664    6.2437    0.0000 C   0  0
   15.8435    5.8292    0.0000 C   0  0
   15.1206    6.2437    0.0000 C   0  0
   14.3977    5.8292    0.0000 C   0  0
   13.6748    6.2437    0.0000 C   0  0
   12.9519    6.2437    0.0000 C   0  0
   12.2290    5.8292    0.0000 C   0  0
   11.5061    6.2437    0.0000 C   0  0
   10.7832    6.2437    0.0000 C   0  0
   10.0603    5.8292    0.0000 C   0  0
    9.3374    6.2437    0.0000 C   0  0
    8.6145    6.2437    0.0000 C   0  0
    7.8916    5.8292    0.0000 C   0  0
    7.1687    6.2437    0.0000 C   0  0
    6.4458    5.8292    0.0000 C   0  0
    5.7229    6.2437    0.0000 C   0  0
    5.0000    5.8292    0.0000 C   0  0
   17.7150    7.3740    0.0000 C   0  0
   16.9921    6.9611    0.0000 C   0  0
   16.2692    7.3740    0.0000 C   0  0
   15.5463    6.9611    0.0000 C   0  0
   14.8234    7.3740    0.0000 C   0  0
   14.1005    6.9611    0.0000 C   0  0
   13.3776    7.3740    0.0000 C   0  0
   12.6547    6.9611    0.0000 C   0  0
   11.9318    7.3740    0.0000 C   0  0
   11.2089    6.9611    0.0000 C   0  0
   10.4860    7.3740    0.0000 C   0  0
    9.7631    6.9611    0.0000 C   0  0
    9.0402    7.3740    0.0000 C   0  0
    8.3173    6.9611    0.0000 C   0  0
    7.5944    7.3740    0.0000 C   0  0
    6.8715    6.9611    0.0000 C   0  0
    6.1486    7.3740    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010212

> <Synonyms>
LMGL02010212

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010212

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22777

> <Molecular_Formula>
C44H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.600575

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.3149    6.9610    0.0000 O   0  0
   21.5977    7.3739    0.0000 C   0  0
   20.8803    6.9610    0.0000 C   0  0  1  0  0  0
   20.1631    7.3739    0.0000 C   0  0
   19.4458    6.9610    0.0000 O   0  0
   18.7286    7.3739    0.0000 C   0  0
   18.7286    8.2029    0.0000 O   0  0
   20.4657    6.2436    0.0000 O   0  0
   19.7486    5.8292    0.0000 C   0  0
   19.7486    5.0000    0.0000 O   0  0
   19.0314    6.2436    0.0000 C   0  0
   18.0114    6.9610    0.0000 C   0  0
   18.3089    5.8292    0.0000 C   0  0
   17.5860    6.2436    0.0000 C   0  0
   16.8631    5.8292    0.0000 C   0  0
   16.1403    6.2436    0.0000 C   0  0
   15.4174    5.8292    0.0000 C   0  0
   14.6945    6.2436    0.0000 C   0  0
   13.9716    5.8292    0.0000 C   0  0
   13.2488    6.2436    0.0000 C   0  0
   12.5259    5.8292    0.0000 C   0  0
   11.8030    6.2436    0.0000 C   0  0
   11.0802    5.8292    0.0000 C   0  0
   10.3573    6.2436    0.0000 C   0  0
    9.6344    5.8292    0.0000 C   0  0
    8.9115    6.2436    0.0000 C   0  0
    8.1887    5.8292    0.0000 C   0  0
    7.4658    6.2436    0.0000 C   0  0
    6.7429    5.8292    0.0000 C   0  0
    6.0201    6.2436    0.0000 C   0  0
    5.2972    5.8292    0.0000 C   0  0
   17.2888    7.3739    0.0000 C   0  0
   16.5659    6.9610    0.0000 C   0  0
   15.8431    7.3739    0.0000 C   0  0
   15.1202    6.9610    0.0000 C   0  0
   14.3973    7.3739    0.0000 C   0  0
   13.6745    6.9610    0.0000 C   0  0
   12.9516    6.9610    0.0000 C   0  0
   12.2287    7.3739    0.0000 C   0  0
   11.5058    6.9610    0.0000 C   0  0
   10.7830    6.9610    0.0000 C   0  0
   10.0601    7.3739    0.0000 C   0  0
    9.3372    6.9610    0.0000 C   0  0
    8.6144    6.9610    0.0000 C   0  0
    7.8915    7.3739    0.0000 C   0  0
    7.1686    6.9610    0.0000 C   0  0
    6.4457    7.3739    0.0000 C   0  0
    5.7229    6.9610    0.0000 C   0  0
    5.0000    7.3739    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010218

> <Synonyms>
LMGL02010218

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010218

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22778

> <Molecular_Formula>
C44H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.600575

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.7380    6.9607    0.0000 O   0  0
   22.0209    7.3736    0.0000 C   0  0
   21.3036    6.9607    0.0000 C   0  0  1  0  0  0
   20.5866    7.3736    0.0000 C   0  0
   19.8693    6.9607    0.0000 O   0  0
   19.1523    7.3736    0.0000 C   0  0
   19.1523    8.2025    0.0000 O   0  0
   20.8891    6.2435    0.0000 O   0  0
   20.1721    5.8291    0.0000 C   0  0
   20.1721    5.0000    0.0000 O   0  0
   19.4550    6.2435    0.0000 C   0  0
   18.4351    6.9607    0.0000 C   0  0
   18.7326    5.8291    0.0000 C   0  0
   18.0098    6.2435    0.0000 C   0  0
   17.2870    5.8291    0.0000 C   0  0
   16.5643    6.2435    0.0000 C   0  0
   15.8415    5.8291    0.0000 C   0  0
   15.1187    6.2435    0.0000 C   0  0
   14.3960    5.8291    0.0000 C   0  0
   13.6732    6.2435    0.0000 C   0  0
   12.9504    6.2435    0.0000 C   0  0
   12.2277    5.8291    0.0000 C   0  0
   11.5049    6.2435    0.0000 C   0  0
   10.7821    6.2435    0.0000 C   0  0
   10.0594    5.8291    0.0000 C   0  0
    9.3366    6.2435    0.0000 C   0  0
    8.6138    6.2435    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2435    0.0000 C   0  0
    6.4455    5.8291    0.0000 C   0  0
    5.7228    6.2435    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   17.7127    7.3736    0.0000 C   0  0
   16.9899    6.9607    0.0000 C   0  0
   16.2671    7.3736    0.0000 C   0  0
   15.5444    6.9607    0.0000 C   0  0
   14.8216    7.3736    0.0000 C   0  0
   14.0988    6.9607    0.0000 C   0  0
   13.3761    7.3736    0.0000 C   0  0
   12.6533    6.9607    0.0000 C   0  0
   11.9305    7.3736    0.0000 C   0  0
   11.2078    6.9607    0.0000 C   0  0
   10.4850    7.3736    0.0000 C   0  0
    9.7622    6.9607    0.0000 C   0  0
    9.0395    7.3736    0.0000 C   0  0
    8.3167    6.9607    0.0000 C   0  0
    7.5939    7.3736    0.0000 C   0  0
    6.8712    6.9607    0.0000 C   0  0
    6.1484    7.3736    0.0000 C   0  0
    5.4256    6.9607    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010221

> <Synonyms>
LMGL02010221

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010221

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22779

> <Molecular_Formula>
C45H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.616225

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.6929    6.9557    0.0000 O   0  0
   21.9777    7.3676    0.0000 C   0  0
   21.2622    6.9557    0.0000 C   0  0  1  0  0  0
   20.5469    7.3676    0.0000 C   0  0
   19.8315    6.9557    0.0000 O   0  0
   19.1163    7.3676    0.0000 C   0  0
   19.1163    8.1943    0.0000 O   0  0
   20.8487    6.2403    0.0000 O   0  0
   20.1335    5.8270    0.0000 C   0  0
   20.1335    5.0000    0.0000 O   0  0
   19.4183    6.2403    0.0000 C   0  0
   18.4010    6.9557    0.0000 C   0  0
   18.6977    5.8270    0.0000 C   0  0
   17.9767    6.2403    0.0000 C   0  0
   17.2558    5.8270    0.0000 C   0  0
   16.5349    6.2403    0.0000 C   0  0
   15.8139    5.8270    0.0000 C   0  0
   15.0930    6.2403    0.0000 C   0  0
   14.3721    5.8270    0.0000 C   0  0
   13.6512    6.2403    0.0000 C   0  0
   12.9302    5.8270    0.0000 C   0  0
   12.2093    6.2403    0.0000 C   0  0
   11.4884    5.8270    0.0000 C   0  0
   10.7674    5.8270    0.0000 C   0  0
   10.0465    6.2403    0.0000 C   0  0
    9.3256    5.8270    0.0000 C   0  0
    8.6046    5.8270    0.0000 C   0  0
    7.8837    6.2403    0.0000 C   0  0
    7.1628    5.8270    0.0000 C   0  0
    6.4419    6.2403    0.0000 C   0  0
    5.7209    5.8270    0.0000 C   0  0
    5.0000    6.2403    0.0000 C   0  0
   17.6804    7.3676    0.0000 C   0  0
   16.9594    6.9557    0.0000 C   0  0
   16.2385    7.3676    0.0000 C   0  0
   15.5176    6.9557    0.0000 C   0  0
   14.7966    7.3676    0.0000 C   0  0
   14.0757    6.9557    0.0000 C   0  0
   13.3548    7.3676    0.0000 C   0  0
   12.6338    6.9557    0.0000 C   0  0
   11.9129    7.3676    0.0000 C   0  0
   11.1920    6.9557    0.0000 C   0  0
   10.4711    7.3676    0.0000 C   0  0
    9.7501    6.9557    0.0000 C   0  0
    9.0292    7.3676    0.0000 C   0  0
    8.3083    6.9557    0.0000 C   0  0
    7.5873    7.3676    0.0000 C   0  0
    6.8664    6.9557    0.0000 C   0  0
    6.1455    7.3676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010222

> <Synonyms>
LMGL02010222

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010222

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22780

> <Molecular_Formula>
C44H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.616225

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.3620    6.9663    0.0000 O   0  0
   21.6429    7.3804    0.0000 C   0  0
   20.9235    6.9663    0.0000 C   0  0  1  0  0  0
   20.2044    7.3804    0.0000 C   0  0
   19.4851    6.9663    0.0000 O   0  0
   18.7660    7.3804    0.0000 C   0  0
   18.7660    8.2116    0.0000 O   0  0
   20.5078    6.2470    0.0000 O   0  0
   19.7887    5.8314    0.0000 C   0  0
   19.7887    5.0000    0.0000 O   0  0
   19.0696    6.2470    0.0000 C   0  0
   18.0468    6.9663    0.0000 C   0  0
   18.3451    5.8314    0.0000 C   0  0
   17.6202    6.2470    0.0000 C   0  0
   16.8954    5.8314    0.0000 C   0  0
   16.1705    6.2470    0.0000 C   0  0
   15.4457    5.8314    0.0000 C   0  0
   14.7209    6.2470    0.0000 C   0  0
   13.9960    5.8314    0.0000 C   0  0
   13.2712    6.2470    0.0000 C   0  0
   12.5464    5.8314    0.0000 C   0  0
   11.8215    6.2470    0.0000 C   0  0
   11.0967    5.8314    0.0000 C   0  0
   10.3718    6.2470    0.0000 C   0  0
    9.6470    5.8314    0.0000 C   0  0
    8.9222    6.2470    0.0000 C   0  0
    8.1973    5.8314    0.0000 C   0  0
    7.4725    6.2470    0.0000 C   0  0
    6.7477    5.8314    0.0000 C   0  0
    6.0228    6.2470    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3222    7.3804    0.0000 C   0  0
   16.5974    6.9663    0.0000 C   0  0
   15.8726    7.3804    0.0000 C   0  0
   15.1477    7.3804    0.0000 C   0  0
   14.4229    6.9663    0.0000 C   0  0
   13.6980    7.3804    0.0000 C   0  0
   12.9732    7.3804    0.0000 C   0  0
   12.2484    6.9663    0.0000 C   0  0
   11.5235    7.3804    0.0000 C   0  0
   10.7987    7.3804    0.0000 C   0  0
   10.0739    6.9663    0.0000 C   0  0
    9.3490    7.3804    0.0000 C   0  0
    8.6242    7.3804    0.0000 C   0  0
    7.8993    6.9663    0.0000 C   0  0
    7.1745    7.3804    0.0000 C   0  0
    6.4497    6.9663    0.0000 C   0  0
    5.7248    7.3804    0.0000 C   0  0
    5.0000    6.9663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010227

> <Synonyms>
LMGL02010227

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010227

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22781

> <Molecular_Formula>
C44H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.584925

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.7852    6.9659    0.0000 O   0  0
   22.0663    7.3799    0.0000 C   0  0
   21.3470    6.9659    0.0000 C   0  0  1  0  0  0
   20.6281    7.3799    0.0000 C   0  0
   19.9089    6.9659    0.0000 O   0  0
   19.1900    7.3799    0.0000 C   0  0
   19.1900    8.2110    0.0000 O   0  0
   20.9314    6.2468    0.0000 O   0  0
   20.2125    5.8313    0.0000 C   0  0
   20.2125    5.0000    0.0000 O   0  0
   19.4935    6.2468    0.0000 C   0  0
   18.4709    6.9659    0.0000 C   0  0
   18.7691    5.8313    0.0000 C   0  0
   18.0445    6.2468    0.0000 C   0  0
   17.3198    5.8313    0.0000 C   0  0
   16.5951    6.2468    0.0000 C   0  0
   15.8704    5.8313    0.0000 C   0  0
   15.1457    6.2468    0.0000 C   0  0
   14.4210    5.8313    0.0000 C   0  0
   13.6963    6.2468    0.0000 C   0  0
   12.9716    6.2468    0.0000 C   0  0
   12.2469    5.8313    0.0000 C   0  0
   11.5222    6.2468    0.0000 C   0  0
   10.7975    6.2468    0.0000 C   0  0
   10.0728    5.8313    0.0000 C   0  0
    9.3482    6.2468    0.0000 C   0  0
    8.6235    6.2468    0.0000 C   0  0
    7.8988    5.8313    0.0000 C   0  0
    7.1741    6.2468    0.0000 C   0  0
    6.4494    5.8313    0.0000 C   0  0
    5.7247    6.2468    0.0000 C   0  0
    5.0000    5.8313    0.0000 C   0  0
   17.7465    7.3799    0.0000 C   0  0
   17.0218    6.9659    0.0000 C   0  0
   16.2971    7.3799    0.0000 C   0  0
   15.5724    6.9659    0.0000 C   0  0
   14.8478    7.3799    0.0000 C   0  0
   14.1231    6.9659    0.0000 C   0  0
   13.3984    7.3799    0.0000 C   0  0
   12.6737    6.9659    0.0000 C   0  0
   11.9490    7.3799    0.0000 C   0  0
   11.2243    7.3799    0.0000 C   0  0
   10.4996    6.9659    0.0000 C   0  0
    9.7749    7.3799    0.0000 C   0  0
    9.0502    6.9659    0.0000 C   0  0
    8.3255    7.3799    0.0000 C   0  0
    7.6008    6.9659    0.0000 C   0  0
    6.8761    7.3799    0.0000 C   0  0
    6.1515    6.9659    0.0000 C   0  0
    5.4268    7.3799    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010230

> <Synonyms>
LMGL02010230

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010230

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22782

> <Molecular_Formula>
C45H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.600575

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.7898    6.9664    0.0000 O   0  0
   22.0707    7.3805    0.0000 C   0  0
   21.3512    6.9664    0.0000 C   0  0  1  0  0  0
   20.6321    7.3805    0.0000 C   0  0
   19.9127    6.9664    0.0000 O   0  0
   19.1936    7.3805    0.0000 C   0  0
   19.1936    8.2118    0.0000 O   0  0
   20.9355    6.2471    0.0000 O   0  0
   20.2164    5.8315    0.0000 C   0  0
   20.2164    5.0000    0.0000 O   0  0
   19.4972    6.2471    0.0000 C   0  0
   18.4744    6.9664    0.0000 C   0  0
   18.7727    5.8315    0.0000 C   0  0
   18.0478    6.2471    0.0000 C   0  0
   17.3229    5.8315    0.0000 C   0  0
   16.5980    6.2471    0.0000 C   0  0
   15.8732    5.8315    0.0000 C   0  0
   15.1483    5.8315    0.0000 C   0  0
   14.4234    6.2471    0.0000 C   0  0
   13.6985    5.8315    0.0000 C   0  0
   12.9737    5.8315    0.0000 C   0  0
   12.2488    6.2471    0.0000 C   0  0
   11.5239    5.8315    0.0000 C   0  0
   10.7990    5.8315    0.0000 C   0  0
   10.0741    6.2471    0.0000 C   0  0
    9.3493    5.8315    0.0000 C   0  0
    8.6244    5.8315    0.0000 C   0  0
    7.8995    6.2471    0.0000 C   0  0
    7.1746    5.8315    0.0000 C   0  0
    6.4498    6.2471    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2471    0.0000 C   0  0
   17.7498    7.3805    0.0000 C   0  0
   17.0249    6.9664    0.0000 C   0  0
   16.3000    7.3805    0.0000 C   0  0
   15.5752    6.9664    0.0000 C   0  0
   14.8503    7.3805    0.0000 C   0  0
   14.1254    6.9664    0.0000 C   0  0
   13.4005    7.3805    0.0000 C   0  0
   12.6756    6.9664    0.0000 C   0  0
   11.9508    7.3805    0.0000 C   0  0
   11.2259    6.9664    0.0000 C   0  0
   10.5010    7.3805    0.0000 C   0  0
    9.7761    6.9664    0.0000 C   0  0
    9.0513    7.3805    0.0000 C   0  0
    8.3264    6.9664    0.0000 C   0  0
    7.6015    7.3805    0.0000 C   0  0
    6.8766    6.9664    0.0000 C   0  0
    6.1517    7.3805    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010232

> <Synonyms>
LMGL02010232

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010232

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22783

> <Molecular_Formula>
C44H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.584925

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.4093    6.9717    0.0000 O   0  0
   21.6882    7.3869    0.0000 C   0  0
   20.9669    6.9717    0.0000 C   0  0  1  0  0  0
   20.2458    7.3869    0.0000 C   0  0
   19.5246    6.9717    0.0000 O   0  0
   18.8035    7.3869    0.0000 C   0  0
   18.8035    8.2204    0.0000 O   0  0
   20.5501    6.2504    0.0000 O   0  0
   19.8290    5.8337    0.0000 C   0  0
   19.8290    5.0000    0.0000 O   0  0
   19.1080    6.2504    0.0000 C   0  0
   18.0823    6.9717    0.0000 C   0  0
   18.3814    5.8337    0.0000 C   0  0
   17.6546    6.2504    0.0000 C   0  0
   16.9278    5.8337    0.0000 C   0  0
   16.2010    6.2504    0.0000 C   0  0
   15.4742    5.8337    0.0000 C   0  0
   14.7474    6.2504    0.0000 C   0  0
   14.0206    5.8337    0.0000 C   0  0
   13.2938    6.2504    0.0000 C   0  0
   12.5669    5.8337    0.0000 C   0  0
   11.8401    6.2504    0.0000 C   0  0
   11.1133    5.8337    0.0000 C   0  0
   10.3865    6.2504    0.0000 C   0  0
    9.6597    5.8337    0.0000 C   0  0
    8.9329    6.2504    0.0000 C   0  0
    8.2061    5.8337    0.0000 C   0  0
    7.4792    6.2504    0.0000 C   0  0
    6.7524    5.8337    0.0000 C   0  0
    6.0256    6.2504    0.0000 C   0  0
    5.2988    5.8337    0.0000 C   0  0
   17.3558    7.3869    0.0000 C   0  0
   16.6290    6.9717    0.0000 C   0  0
   15.9022    7.3869    0.0000 C   0  0
   15.1754    7.3869    0.0000 C   0  0
   14.4486    6.9717    0.0000 C   0  0
   13.7218    7.3869    0.0000 C   0  0
   12.9949    7.3869    0.0000 C   0  0
   12.2681    6.9717    0.0000 C   0  0
   11.5413    7.3869    0.0000 C   0  0
   10.8145    7.3869    0.0000 C   0  0
   10.0877    6.9717    0.0000 C   0  0
    9.3609    7.3869    0.0000 C   0  0
    8.6341    7.3869    0.0000 C   0  0
    7.9073    6.9717    0.0000 C   0  0
    7.1804    7.3869    0.0000 C   0  0
    6.4536    7.3869    0.0000 C   0  0
    5.7268    6.9717    0.0000 C   0  0
    5.0000    7.3869    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010235

> <Synonyms>
LMGL02010235

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010235

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22784

> <Molecular_Formula>
C44H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.8328    6.9712    0.0000 O   0  0
   22.1119    7.3863    0.0000 C   0  0
   21.3907    6.9712    0.0000 C   0  0  1  0  0  0
   20.6698    7.3863    0.0000 C   0  0
   19.9488    6.9712    0.0000 O   0  0
   19.2279    7.3863    0.0000 C   0  0
   19.2279    8.2196    0.0000 O   0  0
   20.9740    6.2501    0.0000 O   0  0
   20.2531    5.8335    0.0000 C   0  0
   20.2531    5.0000    0.0000 O   0  0
   19.5323    6.2501    0.0000 C   0  0
   18.5069    6.9712    0.0000 C   0  0
   18.8059    5.8335    0.0000 C   0  0
   18.0793    6.2501    0.0000 C   0  0
   17.3527    5.8335    0.0000 C   0  0
   16.6260    6.2501    0.0000 C   0  0
   15.8994    5.8335    0.0000 C   0  0
   15.1728    6.2501    0.0000 C   0  0
   14.4462    5.8335    0.0000 C   0  0
   13.7195    6.2501    0.0000 C   0  0
   12.9929    6.2501    0.0000 C   0  0
   12.2663    5.8335    0.0000 C   0  0
   11.5397    6.2501    0.0000 C   0  0
   10.8130    6.2501    0.0000 C   0  0
   10.0864    5.8335    0.0000 C   0  0
    9.3598    6.2501    0.0000 C   0  0
    8.6331    6.2501    0.0000 C   0  0
    7.9065    5.8335    0.0000 C   0  0
    7.1799    6.2501    0.0000 C   0  0
    6.4533    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   17.7806    7.3863    0.0000 C   0  0
   17.0540    6.9712    0.0000 C   0  0
   16.3273    7.3863    0.0000 C   0  0
   15.6007    6.9712    0.0000 C   0  0
   14.8741    7.3863    0.0000 C   0  0
   14.1474    6.9712    0.0000 C   0  0
   13.4208    7.3863    0.0000 C   0  0
   12.6942    6.9712    0.0000 C   0  0
   11.9676    7.3863    0.0000 C   0  0
   11.2409    7.3863    0.0000 C   0  0
   10.5143    6.9712    0.0000 C   0  0
    9.7877    7.3863    0.0000 C   0  0
    9.0610    7.3863    0.0000 C   0  0
    8.3344    6.9712    0.0000 C   0  0
    7.6078    7.3863    0.0000 C   0  0
    6.8812    6.9712    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9712    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010238

> <Synonyms>
LMGL02010238

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010238

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22785

> <Molecular_Formula>
C45H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.584925

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.8386    6.9718    0.0000 O   0  0
   22.1175    7.3871    0.0000 C   0  0
   21.3961    6.9718    0.0000 C   0  0  1  0  0  0
   20.6750    7.3871    0.0000 C   0  0
   19.9537    6.9718    0.0000 O   0  0
   19.2326    7.3871    0.0000 C   0  0
   19.2326    8.2206    0.0000 O   0  0
   20.9793    6.2505    0.0000 O   0  0
   20.2582    5.8338    0.0000 C   0  0
   20.2582    5.0000    0.0000 O   0  0
   19.5371    6.2505    0.0000 C   0  0
   18.5114    6.9718    0.0000 C   0  0
   18.8105    5.8338    0.0000 C   0  0
   18.0836    6.2505    0.0000 C   0  0
   17.3568    5.8338    0.0000 C   0  0
   16.6299    6.2505    0.0000 C   0  0
   15.9030    5.8338    0.0000 C   0  0
   15.1761    5.8338    0.0000 C   0  0
   14.4493    6.2505    0.0000 C   0  0
   13.7224    5.8338    0.0000 C   0  0
   12.9955    5.8338    0.0000 C   0  0
   12.2687    6.2505    0.0000 C   0  0
   11.5418    5.8338    0.0000 C   0  0
   10.8149    5.8338    0.0000 C   0  0
   10.0881    6.2505    0.0000 C   0  0
    9.3612    5.8338    0.0000 C   0  0
    8.6343    5.8338    0.0000 C   0  0
    7.9075    6.2505    0.0000 C   0  0
    7.1806    5.8338    0.0000 C   0  0
    6.4537    5.8338    0.0000 C   0  0
    5.7269    6.2505    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   17.7848    7.3871    0.0000 C   0  0
   17.0579    6.9718    0.0000 C   0  0
   16.3311    7.3871    0.0000 C   0  0
   15.6042    6.9718    0.0000 C   0  0
   14.8773    7.3871    0.0000 C   0  0
   14.1505    6.9718    0.0000 C   0  0
   13.4236    7.3871    0.0000 C   0  0
   12.6967    6.9718    0.0000 C   0  0
   11.9699    7.3871    0.0000 C   0  0
   11.2430    6.9718    0.0000 C   0  0
   10.5161    7.3871    0.0000 C   0  0
    9.7893    6.9718    0.0000 C   0  0
    9.0624    7.3871    0.0000 C   0  0
    8.3355    6.9718    0.0000 C   0  0
    7.6086    7.3871    0.0000 C   0  0
    6.8818    6.9718    0.0000 C   0  0
    6.1549    7.3871    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010241

> <Synonyms>
LMGL02010241

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010241

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22786

> <Molecular_Formula>
C44H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.569275

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.8918    6.9451    0.0000 O   0  0
   22.1805    7.3547    0.0000 C   0  0
   21.4688    6.9451    0.0000 C   0  0  1  0  0  0
   20.7575    7.3547    0.0000 C   0  0
   20.0459    6.9451    0.0000 O   0  0
   19.3346    7.3547    0.0000 C   0  0
   19.3346    8.1770    0.0000 O   0  0
   21.0577    6.2336    0.0000 O   0  0
   20.3463    5.8225    0.0000 C   0  0
   20.3463    5.0000    0.0000 O   0  0
   19.6350    6.2336    0.0000 C   0  0
   18.6232    6.9451    0.0000 C   0  0
   18.9182    5.8225    0.0000 C   0  0
   18.2012    6.2336    0.0000 C   0  0
   17.4842    5.8225    0.0000 C   0  0
   16.7672    6.2336    0.0000 C   0  0
   16.0501    5.8225    0.0000 C   0  0
   15.3331    6.2336    0.0000 C   0  0
   14.6161    5.8225    0.0000 C   0  0
   13.8991    6.2336    0.0000 C   0  0
   13.1820    5.8225    0.0000 C   0  0
   12.4650    6.2336    0.0000 C   0  0
   11.7480    5.8225    0.0000 C   0  0
   11.0310    6.2336    0.0000 C   0  0
   10.3139    5.8225    0.0000 C   0  0
    9.5969    6.2336    0.0000 C   0  0
    8.8799    5.8225    0.0000 C   0  0
    8.1629    6.2336    0.0000 C   0  0
    7.4458    5.8225    0.0000 C   0  0
    6.7288    6.2336    0.0000 C   0  0
    6.0118    5.8225    0.0000 C   0  0
   17.9064    7.3547    0.0000 C   0  0
   17.1894    6.9451    0.0000 C   0  0
   16.4724    7.3547    0.0000 C   0  0
   15.7554    6.9451    0.0000 C   0  0
   15.0383    7.3547    0.0000 C   0  0
   14.3213    6.9451    0.0000 C   0  0
   13.6043    7.3547    0.0000 C   0  0
   12.8873    6.9451    0.0000 C   0  0
   12.1702    7.3547    0.0000 C   0  0
   11.4532    6.9451    0.0000 C   0  0
   10.7362    7.3547    0.0000 C   0  0
   10.0192    6.9451    0.0000 C   0  0
    9.3021    7.3547    0.0000 C   0  0
    8.5851    6.9451    0.0000 C   0  0
    7.8681    7.3547    0.0000 C   0  0
    7.1511    6.9451    0.0000 C   0  0
    6.4340    7.3547    0.0000 C   0  0
    5.7170    6.9451    0.0000 C   0  0
    5.0000    7.3547    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010243

> <Synonyms>
LMGL02010243

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010243

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
22787

> <Molecular_Formula>
C45H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.663175

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.8805    6.9765    0.0000 O   0  0
   22.1577    7.3927    0.0000 C   0  0
   21.4346    6.9765    0.0000 C   0  0  1  0  0  0
   20.7118    7.3927    0.0000 C   0  0
   19.9888    6.9765    0.0000 O   0  0
   19.2660    7.3927    0.0000 C   0  0
   19.2660    8.2282    0.0000 O   0  0
   21.0168    6.2535    0.0000 O   0  0
   20.2940    5.8357    0.0000 C   0  0
   20.2940    5.0000    0.0000 O   0  0
   19.5712    6.2535    0.0000 C   0  0
   18.5431    6.9765    0.0000 C   0  0
   18.8429    5.8357    0.0000 C   0  0
   18.1143    6.2535    0.0000 C   0  0
   17.3858    5.8357    0.0000 C   0  0
   16.6572    6.2535    0.0000 C   0  0
   15.9286    5.8357    0.0000 C   0  0
   15.2000    6.2535    0.0000 C   0  0
   14.4715    5.8357    0.0000 C   0  0
   13.7429    6.2535    0.0000 C   0  0
   13.0143    6.2535    0.0000 C   0  0
   12.2857    5.8357    0.0000 C   0  0
   11.5572    6.2535    0.0000 C   0  0
   10.8286    6.2535    0.0000 C   0  0
   10.1000    5.8357    0.0000 C   0  0
    9.3714    6.2535    0.0000 C   0  0
    8.6429    6.2535    0.0000 C   0  0
    7.9143    5.8357    0.0000 C   0  0
    7.1857    6.2535    0.0000 C   0  0
    6.4571    5.8357    0.0000 C   0  0
    5.7286    6.2535    0.0000 C   0  0
    5.0000    5.8357    0.0000 C   0  0
   17.8148    7.3927    0.0000 C   0  0
   17.0862    6.9765    0.0000 C   0  0
   16.3577    7.3927    0.0000 C   0  0
   15.6291    6.9765    0.0000 C   0  0
   14.9005    7.3927    0.0000 C   0  0
   14.1719    6.9765    0.0000 C   0  0
   13.4434    6.9765    0.0000 C   0  0
   12.7148    7.3927    0.0000 C   0  0
   11.9862    6.9765    0.0000 C   0  0
   11.2576    6.9765    0.0000 C   0  0
   10.5291    7.3927    0.0000 C   0  0
    9.8005    6.9765    0.0000 C   0  0
    9.0719    6.9765    0.0000 C   0  0
    8.3433    7.3927    0.0000 C   0  0
    7.6148    6.9765    0.0000 C   0  0
    6.8862    7.3927    0.0000 C   0  0
    6.1576    6.9765    0.0000 C   0  0
    5.4290    7.3927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010246

> <Synonyms>
LMGL02010246

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010246

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22788

> <Molecular_Formula>
C45H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.569275

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   22.8878    6.9773    0.0000 O   0  0
   22.1647    7.3936    0.0000 C   0  0
   21.4413    6.9773    0.0000 C   0  0  1  0  0  0
   20.7182    7.3936    0.0000 C   0  0
   19.9949    6.9773    0.0000 O   0  0
   19.2718    7.3936    0.0000 C   0  0
   19.2718    8.2295    0.0000 O   0  0
   21.0233    6.2540    0.0000 O   0  0
   20.3002    5.8361    0.0000 C   0  0
   20.3002    5.0000    0.0000 O   0  0
   19.5771    6.2540    0.0000 C   0  0
   18.5486    6.9773    0.0000 C   0  0
   18.8485    5.8361    0.0000 C   0  0
   18.1196    6.2540    0.0000 C   0  0
   17.3908    6.2540    0.0000 C   0  0
   16.6619    5.8361    0.0000 C   0  0
   15.9330    6.2540    0.0000 C   0  0
   15.2042    6.2540    0.0000 C   0  0
   14.4753    5.8361    0.0000 C   0  0
   13.7464    6.2540    0.0000 C   0  0
   13.0176    6.2540    0.0000 C   0  0
   12.2887    5.8361    0.0000 C   0  0
   11.5598    6.2540    0.0000 C   0  0
   10.8310    6.2540    0.0000 C   0  0
   10.1021    5.8361    0.0000 C   0  0
    9.3732    6.2540    0.0000 C   0  0
    8.6443    6.2540    0.0000 C   0  0
    7.9155    5.8361    0.0000 C   0  0
    7.1866    6.2540    0.0000 C   0  0
    6.4577    6.2540    0.0000 C   0  0
    5.7289    5.8361    0.0000 C   0  0
    5.0000    6.2540    0.0000 C   0  0
   17.8200    7.3936    0.0000 C   0  0
   17.0911    6.9773    0.0000 C   0  0
   16.3623    7.3936    0.0000 C   0  0
   15.6334    6.9773    0.0000 C   0  0
   14.9045    7.3936    0.0000 C   0  0
   14.1756    6.9773    0.0000 C   0  0
   13.4468    7.3936    0.0000 C   0  0
   12.7179    6.9773    0.0000 C   0  0
   11.9890    7.3936    0.0000 C   0  0
   11.2602    6.9773    0.0000 C   0  0
   10.5313    7.3936    0.0000 C   0  0
    9.8024    6.9773    0.0000 C   0  0
    9.0736    7.3936    0.0000 C   0  0
    8.3447    6.9773    0.0000 C   0  0
    7.6158    7.3936    0.0000 C   0  0
    6.8870    6.9773    0.0000 C   0  0
    6.1581    7.3936    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010250

> <Synonyms>
LMGL02010250

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010250

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22789

> <Molecular_Formula>
C44H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.553625

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   22.8912    6.9451    0.0000 O   0  0
   22.1799    7.3546    0.0000 C   0  0
   21.4683    6.9451    0.0000 C   0  0  1  0  0  0
   20.7569    7.3546    0.0000 C   0  0
   20.0454    6.9451    0.0000 O   0  0
   19.3341    7.3546    0.0000 C   0  0
   19.3341    8.1769    0.0000 O   0  0
   21.0571    6.2335    0.0000 O   0  0
   20.3458    5.8225    0.0000 C   0  0
   20.3458    5.0000    0.0000 O   0  0
   19.6344    6.2335    0.0000 C   0  0
   18.6227    6.9451    0.0000 C   0  0
   18.9177    5.8225    0.0000 C   0  0
   18.2007    6.2335    0.0000 C   0  0
   17.4837    5.8225    0.0000 C   0  0
   16.7667    6.2335    0.0000 C   0  0
   16.0497    5.8225    0.0000 C   0  0
   15.3327    6.2335    0.0000 C   0  0
   14.6157    5.8225    0.0000 C   0  0
   13.8987    6.2335    0.0000 C   0  0
   13.1817    5.8225    0.0000 C   0  0
   12.4647    6.2335    0.0000 C   0  0
   11.7477    5.8225    0.0000 C   0  0
   11.0308    6.2335    0.0000 C   0  0
   10.3138    5.8225    0.0000 C   0  0
    9.5968    6.2335    0.0000 C   0  0
    8.8798    5.8225    0.0000 C   0  0
    8.1628    6.2335    0.0000 C   0  0
    7.4458    5.8225    0.0000 C   0  0
    6.7288    6.2335    0.0000 C   0  0
    6.0118    5.8225    0.0000 C   0  0
    5.2948    6.2335    0.0000 C   0  0
   17.9060    7.3546    0.0000 C   0  0
   17.1890    6.9451    0.0000 C   0  0
   16.4720    7.3546    0.0000 C   0  0
   15.7550    6.9451    0.0000 C   0  0
   15.0380    7.3546    0.0000 C   0  0
   14.3210    6.9451    0.0000 C   0  0
   13.6040    7.3546    0.0000 C   0  0
   12.8870    6.9451    0.0000 C   0  0
   12.1700    7.3546    0.0000 C   0  0
   11.4530    6.9451    0.0000 C   0  0
   10.7360    7.3546    0.0000 C   0  0
   10.0190    6.9451    0.0000 C   0  0
    9.3020    7.3546    0.0000 C   0  0
    8.5850    6.9451    0.0000 C   0  0
    7.8680    7.3546    0.0000 C   0  0
    7.1510    6.9451    0.0000 C   0  0
    6.4340    7.3546    0.0000 C   0  0
    5.7170    6.9451    0.0000 C   0  0
    5.0000    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010251

> <Synonyms>
LMGL02010251

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010251

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
22790

> <Molecular_Formula>
C46H90O5

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.678825

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.9286    6.9818    0.0000 O   0  0
   22.2038    7.3991    0.0000 C   0  0
   21.4788    6.9818    0.0000 C   0  0  1  0  0  0
   20.7540    7.3991    0.0000 C   0  0
   20.0291    6.9818    0.0000 O   0  0
   19.3043    7.3991    0.0000 C   0  0
   19.3043    8.2369    0.0000 O   0  0
   21.0598    6.2568    0.0000 O   0  0
   20.3351    5.8380    0.0000 C   0  0
   20.3351    5.0000    0.0000 O   0  0
   19.6103    6.2568    0.0000 C   0  0
   18.5795    6.9818    0.0000 C   0  0
   18.8801    5.8380    0.0000 C   0  0
   18.1496    6.2568    0.0000 C   0  0
   17.4190    5.8380    0.0000 C   0  0
   16.6885    6.2568    0.0000 C   0  0
   15.9580    5.8380    0.0000 C   0  0
   15.2274    6.2568    0.0000 C   0  0
   14.4969    5.8380    0.0000 C   0  0
   13.7664    6.2568    0.0000 C   0  0
   13.0358    6.2568    0.0000 C   0  0
   12.3053    5.8380    0.0000 C   0  0
   11.5748    6.2568    0.0000 C   0  0
   10.8443    6.2568    0.0000 C   0  0
   10.1137    5.8380    0.0000 C   0  0
    9.3832    6.2568    0.0000 C   0  0
    8.6527    6.2568    0.0000 C   0  0
    7.9221    5.8380    0.0000 C   0  0
    7.1916    6.2568    0.0000 C   0  0
    6.4611    5.8380    0.0000 C   0  0
    5.7305    6.2568    0.0000 C   0  0
    5.0000    5.8380    0.0000 C   0  0
   17.8492    7.3991    0.0000 C   0  0
   17.1187    6.9818    0.0000 C   0  0
   16.3882    7.3991    0.0000 C   0  0
   15.6576    7.3991    0.0000 C   0  0
   14.9271    6.9818    0.0000 C   0  0
   14.1966    7.3991    0.0000 C   0  0
   13.4660    7.3991    0.0000 C   0  0
   12.7355    6.9818    0.0000 C   0  0
   12.0050    7.3991    0.0000 C   0  0
   11.2745    7.3991    0.0000 C   0  0
   10.5439    6.9818    0.0000 C   0  0
    9.8134    7.3991    0.0000 C   0  0
    9.0829    7.3991    0.0000 C   0  0
    8.3523    6.9818    0.0000 C   0  0
    7.6218    7.3991    0.0000 C   0  0
    6.8913    6.9818    0.0000 C   0  0
    6.1607    7.3991    0.0000 C   0  0
    5.4302    6.9818    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010253

> <Synonyms>
LMGL02010253

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010253

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22791

> <Molecular_Formula>
C45H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.553625

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   22.9379    6.9501    0.0000 O   0  0
   22.2247    7.3608    0.0000 C   0  0
   21.5112    6.9501    0.0000 C   0  0  1  0  0  0
   20.7980    7.3608    0.0000 C   0  0
   20.0847    6.9501    0.0000 O   0  0
   19.3715    7.3608    0.0000 C   0  0
   19.3715    8.1852    0.0000 O   0  0
   21.0990    6.2368    0.0000 O   0  0
   20.3858    5.8246    0.0000 C   0  0
   20.3858    5.0000    0.0000 O   0  0
   19.6726    6.2368    0.0000 C   0  0
   18.6582    6.9501    0.0000 C   0  0
   18.9540    5.8246    0.0000 C   0  0
   18.2352    6.2368    0.0000 C   0  0
   17.5163    5.8246    0.0000 C   0  0
   16.7974    6.2368    0.0000 C   0  0
   16.0786    5.8246    0.0000 C   0  0
   15.3597    6.2368    0.0000 C   0  0
   14.6408    5.8246    0.0000 C   0  0
   13.9220    6.2368    0.0000 C   0  0
   13.2031    5.8246    0.0000 C   0  0
   12.4842    6.2368    0.0000 C   0  0
   11.7654    5.8246    0.0000 C   0  0
   11.0465    5.8246    0.0000 C   0  0
   10.3276    6.2368    0.0000 C   0  0
    9.6087    5.8246    0.0000 C   0  0
    8.8899    6.2368    0.0000 C   0  0
    8.1710    5.8246    0.0000 C   0  0
    7.4521    6.2368    0.0000 C   0  0
    6.7333    5.8246    0.0000 C   0  0
    6.0144    6.2368    0.0000 C   0  0
    5.2955    5.8246    0.0000 C   0  0
   17.9396    7.3608    0.0000 C   0  0
   17.2208    6.9501    0.0000 C   0  0
   16.5019    7.3608    0.0000 C   0  0
   15.7830    6.9501    0.0000 C   0  0
   15.0642    7.3608    0.0000 C   0  0
   14.3453    6.9501    0.0000 C   0  0
   13.6264    7.3608    0.0000 C   0  0
   12.9076    6.9501    0.0000 C   0  0
   12.1887    7.3608    0.0000 C   0  0
   11.4698    6.9501    0.0000 C   0  0
   10.7509    7.3608    0.0000 C   0  0
   10.0321    6.9501    0.0000 C   0  0
    9.3132    7.3608    0.0000 C   0  0
    8.5943    6.9501    0.0000 C   0  0
    7.8755    7.3608    0.0000 C   0  0
    7.1566    6.9501    0.0000 C   0  0
    6.4377    7.3608    0.0000 C   0  0
    5.7189    6.9501    0.0000 C   0  0
    5.0000    7.3608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010259

> <Synonyms>
LMGL02010259

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010259

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22792

> <Molecular_Formula>
C46H88O5

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.663175

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   22.9768    6.9871    0.0000 O   0  0
   22.2501    7.4055    0.0000 C   0  0
   21.5231    6.9871    0.0000 C   0  0  1  0  0  0
   20.7964    7.4055    0.0000 C   0  0
   20.0695    6.9871    0.0000 O   0  0
   19.3428    7.4055    0.0000 C   0  0
   19.3428    8.2456    0.0000 O   0  0
   21.1031    6.2602    0.0000 O   0  0
   20.3764    5.8402    0.0000 C   0  0
   20.3764    5.0000    0.0000 O   0  0
   19.6497    6.2602    0.0000 C   0  0
   18.6160    6.9871    0.0000 C   0  0
   18.9175    5.8402    0.0000 C   0  0
   18.1850    6.2602    0.0000 C   0  0
   17.4525    5.8402    0.0000 C   0  0
   16.7200    6.2602    0.0000 C   0  0
   15.9875    5.8402    0.0000 C   0  0
   15.2550    6.2602    0.0000 C   0  0
   14.5225    5.8402    0.0000 C   0  0
   13.7900    6.2602    0.0000 C   0  0
   13.0575    6.2602    0.0000 C   0  0
   12.3250    5.8402    0.0000 C   0  0
   11.5925    6.2602    0.0000 C   0  0
   10.8600    6.2602    0.0000 C   0  0
   10.1275    5.8402    0.0000 C   0  0
    9.3950    6.2602    0.0000 C   0  0
    8.6625    6.2602    0.0000 C   0  0
    7.9300    5.8402    0.0000 C   0  0
    7.1975    6.2602    0.0000 C   0  0
    6.4650    5.8402    0.0000 C   0  0
    5.7325    6.2602    0.0000 C   0  0
    5.0000    5.8402    0.0000 C   0  0
   17.8838    7.4055    0.0000 C   0  0
   17.1513    6.9871    0.0000 C   0  0
   16.4188    7.4055    0.0000 C   0  0
   15.6863    7.4055    0.0000 C   0  0
   14.9538    6.9871    0.0000 C   0  0
   14.2213    7.4055    0.0000 C   0  0
   13.4888    7.4055    0.0000 C   0  0
   12.7563    6.9871    0.0000 C   0  0
   12.0238    7.4055    0.0000 C   0  0
   11.2914    7.4055    0.0000 C   0  0
   10.5589    6.9871    0.0000 C   0  0
    9.8264    7.4055    0.0000 C   0  0
    9.0939    7.4055    0.0000 C   0  0
    8.3614    6.9871    0.0000 C   0  0
    7.6289    7.4055    0.0000 C   0  0
    6.8964    7.4055    0.0000 C   0  0
    6.1639    6.9871    0.0000 C   0  0
    5.4314    7.4055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010260

> <Synonyms>
LMGL02010260

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010260

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22793

> <Molecular_Formula>
C45H72O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.537975

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   23.0320    6.9604    0.0000 O   0  0
   22.3150    7.3732    0.0000 C   0  0
   21.5978    6.9604    0.0000 C   0  0  1  0  0  0
   20.8809    7.3732    0.0000 C   0  0
   20.1638    6.9604    0.0000 O   0  0
   19.4469    7.3732    0.0000 C   0  0
   19.4469    8.2019    0.0000 O   0  0
   21.1834    6.2432    0.0000 O   0  0
   20.4665    5.8289    0.0000 C   0  0
   20.4665    5.0000    0.0000 O   0  0
   19.7496    6.2432    0.0000 C   0  0
   18.7298    6.9604    0.0000 C   0  0
   19.0272    5.8289    0.0000 C   0  0
   18.3046    6.2432    0.0000 C   0  0
   17.5820    5.8289    0.0000 C   0  0
   16.8593    6.2432    0.0000 C   0  0
   16.1367    5.8289    0.0000 C   0  0
   15.4140    6.2432    0.0000 C   0  0
   14.6914    5.8289    0.0000 C   0  0
   13.9688    6.2432    0.0000 C   0  0
   13.2461    6.2432    0.0000 C   0  0
   12.5235    5.8289    0.0000 C   0  0
   11.8008    6.2432    0.0000 C   0  0
   11.0782    6.2432    0.0000 C   0  0
   10.3556    5.8289    0.0000 C   0  0
    9.6329    6.2432    0.0000 C   0  0
    8.9103    6.2432    0.0000 C   0  0
    8.1876    5.8289    0.0000 C   0  0
    7.4650    6.2432    0.0000 C   0  0
    6.7424    5.8289    0.0000 C   0  0
    6.0197    6.2432    0.0000 C   0  0
    5.2971    5.8289    0.0000 C   0  0
   18.0075    7.3732    0.0000 C   0  0
   17.2849    6.9604    0.0000 C   0  0
   16.5622    7.3732    0.0000 C   0  0
   15.8396    6.9604    0.0000 C   0  0
   15.1170    7.3732    0.0000 C   0  0
   14.3943    6.9604    0.0000 C   0  0
   13.6717    7.3732    0.0000 C   0  0
   12.9490    6.9604    0.0000 C   0  0
   12.2264    7.3732    0.0000 C   0  0
   11.5038    6.9604    0.0000 C   0  0
   10.7811    7.3732    0.0000 C   0  0
   10.0585    6.9604    0.0000 C   0  0
    9.3358    7.3732    0.0000 C   0  0
    8.6132    6.9604    0.0000 C   0  0
    7.8906    7.3732    0.0000 C   0  0
    7.1679    6.9604    0.0000 C   0  0
    6.4453    7.3732    0.0000 C   0  0
    5.7226    6.9604    0.0000 C   0  0
    5.0000    7.3732    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010266

> <Synonyms>
LMGL02010266

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010266

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22794

> <Molecular_Formula>
C46H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.631875

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.7514    6.9600    0.0000 O   0  0
   23.0346    7.3728    0.0000 C   0  0
   22.3175    6.9600    0.0000 C   0  0  1  0  0  0
   21.6007    7.3728    0.0000 C   0  0
   20.8837    6.9600    0.0000 O   0  0
   20.1669    7.3728    0.0000 C   0  0
   20.1669    8.2014    0.0000 O   0  0
   21.9032    6.2430    0.0000 O   0  0
   21.1864    5.8288    0.0000 C   0  0
   21.1864    5.0000    0.0000 O   0  0
   20.4696    6.2430    0.0000 C   0  0
   19.4500    6.9600    0.0000 C   0  0
   19.7474    5.8288    0.0000 C   0  0
   19.0249    6.2430    0.0000 C   0  0
   18.3023    5.8288    0.0000 C   0  0
   17.5798    6.2430    0.0000 C   0  0
   16.8573    5.8288    0.0000 C   0  0
   16.1348    6.2430    0.0000 C   0  0
   15.4123    5.8288    0.0000 C   0  0
   14.6898    6.2430    0.0000 C   0  0
   13.9672    6.2430    0.0000 C   0  0
   13.2447    5.8288    0.0000 C   0  0
   12.5222    6.2430    0.0000 C   0  0
   11.7997    6.2430    0.0000 C   0  0
   11.0772    5.8288    0.0000 C   0  0
   10.3547    6.2430    0.0000 C   0  0
    9.6321    6.2430    0.0000 C   0  0
    8.9096    5.8288    0.0000 C   0  0
    8.1871    6.2430    0.0000 C   0  0
    7.4646    5.8288    0.0000 C   0  0
    6.7421    6.2430    0.0000 C   0  0
    6.0196    5.8288    0.0000 C   0  0
   18.7278    7.3728    0.0000 C   0  0
   18.0053    6.9600    0.0000 C   0  0
   17.2828    7.3728    0.0000 C   0  0
   16.5603    6.9600    0.0000 C   0  0
   15.8378    7.3728    0.0000 C   0  0
   15.1152    6.9600    0.0000 C   0  0
   14.3927    7.3728    0.0000 C   0  0
   13.6702    6.9600    0.0000 C   0  0
   12.9477    7.3728    0.0000 C   0  0
   12.2252    6.9600    0.0000 C   0  0
   11.5027    7.3728    0.0000 C   0  0
   10.7801    6.9600    0.0000 C   0  0
   10.0576    7.3728    0.0000 C   0  0
    9.3351    6.9600    0.0000 C   0  0
    8.6126    7.3728    0.0000 C   0  0
    7.8901    6.9600    0.0000 C   0  0
    7.1676    7.3728    0.0000 C   0  0
    6.4450    6.9600    0.0000 C   0  0
    5.7225    7.3728    0.0000 C   0  0
    5.0000    6.9600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010272

> <Synonyms>
LMGL02010272

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010272

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22795

> <Molecular_Formula>
C47H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.647525

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   22.9848    6.9552    0.0000 O   0  0
   22.2697    7.3670    0.0000 C   0  0
   21.5544    6.9552    0.0000 C   0  0  1  0  0  0
   20.8394    7.3670    0.0000 C   0  0
   20.1241    6.9552    0.0000 O   0  0
   19.4091    7.3670    0.0000 C   0  0
   19.4091    8.1935    0.0000 O   0  0
   21.1411    6.2400    0.0000 O   0  0
   20.4260    5.8268    0.0000 C   0  0
   20.4260    5.0000    0.0000 O   0  0
   19.7110    6.2400    0.0000 C   0  0
   18.6939    6.9552    0.0000 C   0  0
   18.9905    5.8268    0.0000 C   0  0
   18.2698    6.2400    0.0000 C   0  0
   17.5490    5.8268    0.0000 C   0  0
   16.8283    6.2400    0.0000 C   0  0
   16.1075    5.8268    0.0000 C   0  0
   15.3868    6.2400    0.0000 C   0  0
   14.6660    5.8268    0.0000 C   0  0
   13.9453    6.2400    0.0000 C   0  0
   13.2245    5.8268    0.0000 C   0  0
   12.5038    6.2400    0.0000 C   0  0
   11.7830    5.8268    0.0000 C   0  0
   11.0623    5.8268    0.0000 C   0  0
   10.3416    6.2400    0.0000 C   0  0
    9.6208    5.8268    0.0000 C   0  0
    8.9001    5.8268    0.0000 C   0  0
    8.1793    6.2400    0.0000 C   0  0
    7.4586    5.8268    0.0000 C   0  0
    6.7378    6.2400    0.0000 C   0  0
    6.0171    5.8268    0.0000 C   0  0
    5.2963    6.2400    0.0000 C   0  0
   17.9735    7.3670    0.0000 C   0  0
   17.2527    6.9552    0.0000 C   0  0
   16.5320    7.3670    0.0000 C   0  0
   15.8112    6.9552    0.0000 C   0  0
   15.0905    7.3670    0.0000 C   0  0
   14.3697    6.9552    0.0000 C   0  0
   13.6490    7.3670    0.0000 C   0  0
   12.9282    6.9552    0.0000 C   0  0
   12.2075    7.3670    0.0000 C   0  0
   11.4867    6.9552    0.0000 C   0  0
   10.7660    7.3670    0.0000 C   0  0
   10.0452    6.9552    0.0000 C   0  0
    9.3245    7.3670    0.0000 C   0  0
    8.6037    6.9552    0.0000 C   0  0
    7.8830    7.3670    0.0000 C   0  0
    7.1622    6.9552    0.0000 C   0  0
    6.4415    7.3670    0.0000 C   0  0
    5.7207    6.9552    0.0000 C   0  0
    5.0000    7.3670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010273

> <Synonyms>
LMGL02010273

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010273

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22796

> <Molecular_Formula>
C46H86O5

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.647525

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.7995    6.9650    0.0000 O   0  0
   23.0808    7.3788    0.0000 C   0  0
   22.3619    6.9650    0.0000 C   0  0  1  0  0  0
   21.6433    7.3788    0.0000 C   0  0
   20.9244    6.9650    0.0000 O   0  0
   20.2058    7.3788    0.0000 C   0  0
   20.2058    8.2096    0.0000 O   0  0
   21.9465    6.2462    0.0000 O   0  0
   21.2278    5.8309    0.0000 C   0  0
   21.2278    5.0000    0.0000 O   0  0
   20.5092    6.2462    0.0000 C   0  0
   19.4871    6.9650    0.0000 C   0  0
   19.7851    5.8309    0.0000 C   0  0
   19.0608    6.2462    0.0000 C   0  0
   18.3364    5.8309    0.0000 C   0  0
   17.6120    6.2462    0.0000 C   0  0
   16.8877    5.8309    0.0000 C   0  0
   16.1633    6.2462    0.0000 C   0  0
   15.4389    5.8309    0.0000 C   0  0
   14.7146    6.2462    0.0000 C   0  0
   13.9902    6.2462    0.0000 C   0  0
   13.2658    5.8309    0.0000 C   0  0
   12.5415    6.2462    0.0000 C   0  0
   11.8171    6.2462    0.0000 C   0  0
   11.0927    5.8309    0.0000 C   0  0
   10.3684    6.2462    0.0000 C   0  0
    9.6440    6.2462    0.0000 C   0  0
    8.9196    5.8309    0.0000 C   0  0
    8.1953    6.2462    0.0000 C   0  0
    7.4709    5.8309    0.0000 C   0  0
    6.7465    6.2462    0.0000 C   0  0
    6.0222    5.8309    0.0000 C   0  0
   18.7630    7.3788    0.0000 C   0  0
   18.0386    6.9650    0.0000 C   0  0
   17.3143    7.3788    0.0000 C   0  0
   16.5899    6.9650    0.0000 C   0  0
   15.8655    7.3788    0.0000 C   0  0
   15.1411    6.9650    0.0000 C   0  0
   14.4168    7.3788    0.0000 C   0  0
   13.6924    6.9650    0.0000 C   0  0
   12.9680    7.3788    0.0000 C   0  0
   12.2437    6.9650    0.0000 C   0  0
   11.5193    7.3788    0.0000 C   0  0
   10.7949    7.3788    0.0000 C   0  0
   10.0706    6.9650    0.0000 C   0  0
    9.3462    7.3788    0.0000 C   0  0
    8.6218    6.9650    0.0000 C   0  0
    7.8975    7.3788    0.0000 C   0  0
    7.1731    6.9650    0.0000 C   0  0
    6.4487    7.3788    0.0000 C   0  0
    5.7244    6.9650    0.0000 C   0  0
    5.0000    7.3788    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010277

> <Synonyms>
LMGL02010277

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010277

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22797

> <Molecular_Formula>
C47H84O5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.631875

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   23.0794    6.9655    0.0000 O   0  0
   22.3606    7.3794    0.0000 C   0  0
   21.6415    6.9655    0.0000 C   0  0  1  0  0  0
   20.9227    7.3794    0.0000 C   0  0
   20.2037    6.9655    0.0000 O   0  0
   19.4849    7.3794    0.0000 C   0  0
   19.4849    8.2103    0.0000 O   0  0
   21.2260    6.2465    0.0000 O   0  0
   20.5072    5.8311    0.0000 C   0  0
   20.5072    5.0000    0.0000 O   0  0
   19.7884    6.2465    0.0000 C   0  0
   18.7659    6.9655    0.0000 C   0  0
   19.0641    5.8311    0.0000 C   0  0
   18.3396    6.2465    0.0000 C   0  0
   17.6150    5.8311    0.0000 C   0  0
   16.8905    6.2465    0.0000 C   0  0
   16.1660    5.8311    0.0000 C   0  0
   15.4414    5.8311    0.0000 C   0  0
   14.7169    6.2465    0.0000 C   0  0
   13.9923    5.8311    0.0000 C   0  0
   13.2678    5.8311    0.0000 C   0  0
   12.5433    6.2465    0.0000 C   0  0
   11.8187    5.8311    0.0000 C   0  0
   11.0942    5.8311    0.0000 C   0  0
   10.3696    6.2465    0.0000 C   0  0
    9.6451    5.8311    0.0000 C   0  0
    8.9206    5.8311    0.0000 C   0  0
    8.1960    6.2465    0.0000 C   0  0
    7.4715    5.8311    0.0000 C   0  0
    6.7469    6.2465    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
    5.2979    6.2465    0.0000 C   0  0
   18.0417    7.3794    0.0000 C   0  0
   17.3172    6.9655    0.0000 C   0  0
   16.5926    7.3794    0.0000 C   0  0
   15.8681    6.9655    0.0000 C   0  0
   15.1436    7.3794    0.0000 C   0  0
   14.4190    6.9655    0.0000 C   0  0
   13.6945    7.3794    0.0000 C   0  0
   12.9699    6.9655    0.0000 C   0  0
   12.2454    7.3794    0.0000 C   0  0
   11.5209    6.9655    0.0000 C   0  0
   10.7963    7.3794    0.0000 C   0  0
   10.0718    6.9655    0.0000 C   0  0
    9.3472    7.3794    0.0000 C   0  0
    8.6227    6.9655    0.0000 C   0  0
    7.8982    7.3794    0.0000 C   0  0
    7.1736    6.9655    0.0000 C   0  0
    6.4491    7.3794    0.0000 C   0  0
    5.7245    6.9655    0.0000 C   0  0
    5.0000    7.3794    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010279

> <Synonyms>
LMGL02010279

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010279

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22798

> <Molecular_Formula>
C46H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.616225

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.8962    6.9752    0.0000 O   0  0
   23.1739    7.3911    0.0000 C   0  0
   22.4513    6.9752    0.0000 C   0  0  1  0  0  0
   21.7289    7.3911    0.0000 C   0  0
   21.0064    6.9752    0.0000 O   0  0
   20.2841    7.3911    0.0000 C   0  0
   20.2841    8.2261    0.0000 O   0  0
   22.0337    6.2526    0.0000 O   0  0
   21.3114    5.8352    0.0000 C   0  0
   21.3114    5.0000    0.0000 O   0  0
   20.5891    6.2526    0.0000 C   0  0
   19.5616    6.9752    0.0000 C   0  0
   19.8613    5.8352    0.0000 C   0  0
   19.1332    6.2526    0.0000 C   0  0
   18.4051    5.8352    0.0000 C   0  0
   17.6770    6.2526    0.0000 C   0  0
   16.9489    5.8352    0.0000 C   0  0
   16.2208    6.2526    0.0000 C   0  0
   15.4927    5.8352    0.0000 C   0  0
   14.7646    6.2526    0.0000 C   0  0
   14.0365    6.2526    0.0000 C   0  0
   13.3084    5.8352    0.0000 C   0  0
   12.5803    6.2526    0.0000 C   0  0
   11.8522    6.2526    0.0000 C   0  0
   11.1241    5.8352    0.0000 C   0  0
   10.3960    6.2526    0.0000 C   0  0
    9.6679    6.2526    0.0000 C   0  0
    8.9398    5.8352    0.0000 C   0  0
    8.2117    6.2526    0.0000 C   0  0
    7.4836    5.8352    0.0000 C   0  0
    6.7555    6.2526    0.0000 C   0  0
    6.0274    5.8352    0.0000 C   0  0
   18.8338    7.3911    0.0000 C   0  0
   18.1057    6.9752    0.0000 C   0  0
   17.3776    7.3911    0.0000 C   0  0
   16.6495    6.9752    0.0000 C   0  0
   15.9215    7.3911    0.0000 C   0  0
   15.1934    6.9752    0.0000 C   0  0
   14.4653    7.3911    0.0000 C   0  0
   13.7372    6.9752    0.0000 C   0  0
   13.0091    6.9752    0.0000 C   0  0
   12.2810    7.3911    0.0000 C   0  0
   11.5529    6.9752    0.0000 C   0  0
   10.8248    6.9752    0.0000 C   0  0
   10.0967    7.3911    0.0000 C   0  0
    9.3686    6.9752    0.0000 C   0  0
    8.6405    6.9752    0.0000 C   0  0
    7.9124    7.3911    0.0000 C   0  0
    7.1843    6.9752    0.0000 C   0  0
    6.4562    7.3911    0.0000 C   0  0
    5.7281    6.9752    0.0000 C   0  0
    5.0000    7.3911    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010282

> <Synonyms>
LMGL02010282

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010282

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22799

> <Molecular_Formula>
C47H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.600575

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   23.1270    6.9707    0.0000 O   0  0
   22.4063    7.3857    0.0000 C   0  0
   21.6853    6.9707    0.0000 C   0  0  1  0  0  0
   20.9646    7.3857    0.0000 C   0  0
   20.2437    6.9707    0.0000 O   0  0
   19.5230    7.3857    0.0000 C   0  0
   19.5230    8.2188    0.0000 O   0  0
   21.2687    6.2498    0.0000 O   0  0
   20.5480    5.8333    0.0000 C   0  0
   20.5480    5.0000    0.0000 O   0  0
   19.8273    6.2498    0.0000 C   0  0
   18.8022    6.9707    0.0000 C   0  0
   19.1012    5.8333    0.0000 C   0  0
   18.3747    6.2498    0.0000 C   0  0
   17.6483    5.8333    0.0000 C   0  0
   16.9218    6.2498    0.0000 C   0  0
   16.1954    5.8333    0.0000 C   0  0
   15.4689    5.8333    0.0000 C   0  0
   14.7425    6.2498    0.0000 C   0  0
   14.0160    5.8333    0.0000 C   0  0
   13.2896    5.8333    0.0000 C   0  0
   12.5631    6.2498    0.0000 C   0  0
   11.8367    5.8333    0.0000 C   0  0
   11.1102    5.8333    0.0000 C   0  0
   10.3838    6.2498    0.0000 C   0  0
    9.6573    5.8333    0.0000 C   0  0
    8.9309    5.8333    0.0000 C   0  0
    8.2044    6.2498    0.0000 C   0  0
    7.4780    5.8333    0.0000 C   0  0
    6.7516    5.8333    0.0000 C   0  0
    6.0251    6.2498    0.0000 C   0  0
    5.2987    5.8333    0.0000 C   0  0
   18.0761    7.3857    0.0000 C   0  0
   17.3496    6.9707    0.0000 C   0  0
   16.6232    7.3857    0.0000 C   0  0
   15.8967    6.9707    0.0000 C   0  0
   15.1703    7.3857    0.0000 C   0  0
   14.4438    6.9707    0.0000 C   0  0
   13.7174    7.3857    0.0000 C   0  0
   12.9909    6.9707    0.0000 C   0  0
   12.2645    7.3857    0.0000 C   0  0
   11.5380    6.9707    0.0000 C   0  0
   10.8116    7.3857    0.0000 C   0  0
   10.0851    6.9707    0.0000 C   0  0
    9.3587    7.3857    0.0000 C   0  0
    8.6322    6.9707    0.0000 C   0  0
    7.9058    7.3857    0.0000 C   0  0
    7.1793    6.9707    0.0000 C   0  0
    6.4529    7.3857    0.0000 C   0  0
    5.7264    6.9707    0.0000 C   0  0
    5.0000    7.3857    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010285

> <Synonyms>
LMGL02010285

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010285

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22800

> <Molecular_Formula>
C46H80O5

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.600575

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.8474    6.9701    0.0000 O   0  0
   23.1269    7.3849    0.0000 C   0  0
   22.4062    6.9701    0.0000 C   0  0  1  0  0  0
   21.6857    7.3849    0.0000 C   0  0
   20.9650    6.9701    0.0000 O   0  0
   20.2446    7.3849    0.0000 C   0  0
   20.2446    8.2177    0.0000 O   0  0
   21.9897    6.2494    0.0000 O   0  0
   21.2692    5.8330    0.0000 C   0  0
   21.2692    5.0000    0.0000 O   0  0
   20.5488    6.2494    0.0000 C   0  0
   19.5240    6.9701    0.0000 C   0  0
   19.8228    5.8330    0.0000 C   0  0
   19.0966    6.2494    0.0000 C   0  0
   18.3704    5.8330    0.0000 C   0  0
   17.6442    6.2494    0.0000 C   0  0
   16.9180    5.8330    0.0000 C   0  0
   16.1918    6.2494    0.0000 C   0  0
   15.4656    5.8330    0.0000 C   0  0
   14.7393    6.2494    0.0000 C   0  0
   14.0131    5.8330    0.0000 C   0  0
   13.2869    6.2494    0.0000 C   0  0
   12.5607    5.8330    0.0000 C   0  0
   11.8345    5.8330    0.0000 C   0  0
   11.1083    6.2494    0.0000 C   0  0
   10.3821    5.8330    0.0000 C   0  0
    9.6558    5.8330    0.0000 C   0  0
    8.9296    6.2494    0.0000 C   0  0
    8.2034    5.8330    0.0000 C   0  0
    7.4772    6.2494    0.0000 C   0  0
    6.7510    5.8330    0.0000 C   0  0
    6.0248    6.2494    0.0000 C   0  0
   18.7981    7.3849    0.0000 C   0  0
   18.0719    6.9701    0.0000 C   0  0
   17.3456    7.3849    0.0000 C   0  0
   16.6194    6.9701    0.0000 C   0  0
   15.8932    7.3849    0.0000 C   0  0
   15.1670    6.9701    0.0000 C   0  0
   14.4408    7.3849    0.0000 C   0  0
   13.7146    6.9701    0.0000 C   0  0
   12.9884    6.9701    0.0000 C   0  0
   12.2621    7.3849    0.0000 C   0  0
   11.5359    6.9701    0.0000 C   0  0
   10.8097    6.9701    0.0000 C   0  0
   10.0835    7.3849    0.0000 C   0  0
    9.3573    6.9701    0.0000 C   0  0
    8.6311    6.9701    0.0000 C   0  0
    7.9049    7.3849    0.0000 C   0  0
    7.1786    6.9701    0.0000 C   0  0
    6.4524    7.3849    0.0000 C   0  0
    5.7262    6.9701    0.0000 C   0  0
    5.0000    7.3849    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010287

> <Synonyms>
LMGL02010287

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010287

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22801

> <Molecular_Formula>
C47H82O5

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.616225

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   23.1750    6.9759    0.0000 O   0  0
   22.4524    7.3920    0.0000 C   0  0
   21.7294    6.9759    0.0000 C   0  0  1  0  0  0
   21.0068    7.3920    0.0000 C   0  0
   20.2840    6.9759    0.0000 O   0  0
   19.5614    7.3920    0.0000 C   0  0
   19.5614    8.2273    0.0000 O   0  0
   21.3117    6.2531    0.0000 O   0  0
   20.5891    5.8355    0.0000 C   0  0
   20.5891    5.0000    0.0000 O   0  0
   19.8665    6.2531    0.0000 C   0  0
   18.8387    6.9759    0.0000 C   0  0
   19.1385    5.8355    0.0000 C   0  0
   18.4101    6.2531    0.0000 C   0  0
   17.6817    6.2531    0.0000 C   0  0
   16.9534    5.8355    0.0000 C   0  0
   16.2250    6.2531    0.0000 C   0  0
   15.4966    6.2531    0.0000 C   0  0
   14.7683    5.8355    0.0000 C   0  0
   14.0399    6.2531    0.0000 C   0  0
   13.3115    6.2531    0.0000 C   0  0
   12.5831    5.8355    0.0000 C   0  0
   11.8548    6.2531    0.0000 C   0  0
   11.1264    6.2531    0.0000 C   0  0
   10.3980    5.8355    0.0000 C   0  0
    9.6697    6.2531    0.0000 C   0  0
    8.9413    6.2531    0.0000 C   0  0
    8.2129    5.8355    0.0000 C   0  0
    7.4845    6.2531    0.0000 C   0  0
    6.7562    6.2531    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
    5.2994    6.2531    0.0000 C   0  0
   18.1107    7.3920    0.0000 C   0  0
   17.3823    6.9759    0.0000 C   0  0
   16.6539    7.3920    0.0000 C   0  0
   15.9255    6.9759    0.0000 C   0  0
   15.1972    7.3920    0.0000 C   0  0
   14.4688    6.9759    0.0000 C   0  0
   13.7404    7.3920    0.0000 C   0  0
   13.0121    6.9759    0.0000 C   0  0
   12.2837    7.3920    0.0000 C   0  0
   11.5553    6.9759    0.0000 C   0  0
   10.8270    7.3920    0.0000 C   0  0
   10.0986    6.9759    0.0000 C   0  0
    9.3702    7.3920    0.0000 C   0  0
    8.6418    6.9759    0.0000 C   0  0
    7.9135    7.3920    0.0000 C   0  0
    7.1851    6.9759    0.0000 C   0  0
    6.4567    7.3920    0.0000 C   0  0
    5.7284    6.9759    0.0000 C   0  0
    5.0000    7.3920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010290

> <Synonyms>
LMGL02010290

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010290

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22802

> <Molecular_Formula>
C46H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
710.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.9453    6.9803    0.0000 O   0  0
   23.2211    7.3973    0.0000 C   0  0
   22.4966    6.9803    0.0000 C   0  0  1  0  0  0
   21.7724    7.3973    0.0000 C   0  0
   21.0480    6.9803    0.0000 O   0  0
   20.3238    7.3973    0.0000 C   0  0
   20.3238    8.2345    0.0000 O   0  0
   22.0780    6.2559    0.0000 O   0  0
   21.3538    5.8374    0.0000 C   0  0
   21.3538    5.0000    0.0000 O   0  0
   20.6296    6.2559    0.0000 C   0  0
   19.5995    6.9803    0.0000 C   0  0
   19.8999    5.8374    0.0000 C   0  0
   19.1699    6.2559    0.0000 C   0  0
   18.4399    5.8374    0.0000 C   0  0
   17.7099    6.2559    0.0000 C   0  0
   16.9799    5.8374    0.0000 C   0  0
   16.2499    5.8374    0.0000 C   0  0
   15.5199    6.2559    0.0000 C   0  0
   14.7900    5.8374    0.0000 C   0  0
   14.0600    5.8374    0.0000 C   0  0
   13.3300    6.2559    0.0000 C   0  0
   12.6000    5.8374    0.0000 C   0  0
   11.8700    5.8374    0.0000 C   0  0
   11.1400    6.2559    0.0000 C   0  0
   10.4100    5.8374    0.0000 C   0  0
    9.6800    5.8374    0.0000 C   0  0
    8.9500    6.2559    0.0000 C   0  0
    8.2201    5.8374    0.0000 C   0  0
    7.4901    6.2559    0.0000 C   0  0
    6.7601    5.8374    0.0000 C   0  0
    6.0301    6.2559    0.0000 C   0  0
   18.8698    7.3973    0.0000 C   0  0
   18.1398    6.9803    0.0000 C   0  0
   17.4098    7.3973    0.0000 C   0  0
   16.6798    6.9803    0.0000 C   0  0
   15.9498    7.3973    0.0000 C   0  0
   15.2198    6.9803    0.0000 C   0  0
   14.4899    7.3973    0.0000 C   0  0
   13.7599    6.9803    0.0000 C   0  0
   13.0299    6.9803    0.0000 C   0  0
   12.2999    7.3973    0.0000 C   0  0
   11.5699    6.9803    0.0000 C   0  0
   10.8399    6.9803    0.0000 C   0  0
   10.1099    7.3973    0.0000 C   0  0
    9.3799    6.9803    0.0000 C   0  0
    8.6499    6.9803    0.0000 C   0  0
    7.9200    7.3973    0.0000 C   0  0
    7.1900    6.9803    0.0000 C   0  0
    6.4600    7.3973    0.0000 C   0  0
    5.7300    6.9803    0.0000 C   0  0
    5.0000    7.3973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010292

> <Synonyms>
LMGL02010292

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010292

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22803

> <Molecular_Formula>
C47H78O5

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.584925

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.9947    6.9855    0.0000 O   0  0
   23.2686    7.4035    0.0000 C   0  0
   22.5422    6.9855    0.0000 C   0  0  1  0  0  0
   21.8161    7.4035    0.0000 C   0  0
   21.0898    6.9855    0.0000 O   0  0
   20.3637    7.4035    0.0000 C   0  0
   20.3637    8.2429    0.0000 O   0  0
   22.1225    6.2592    0.0000 O   0  0
   21.3964    5.8395    0.0000 C   0  0
   21.3964    5.0000    0.0000 O   0  0
   20.6703    6.2592    0.0000 C   0  0
   19.6375    6.9855    0.0000 C   0  0
   19.9387    5.8395    0.0000 C   0  0
   19.2068    6.2592    0.0000 C   0  0
   18.4749    5.8395    0.0000 C   0  0
   17.7430    6.2592    0.0000 C   0  0
   17.0111    5.8395    0.0000 C   0  0
   16.2792    5.8395    0.0000 C   0  0
   15.5474    6.2592    0.0000 C   0  0
   14.8155    5.8395    0.0000 C   0  0
   14.0836    5.8395    0.0000 C   0  0
   13.3517    6.2592    0.0000 C   0  0
   12.6198    5.8395    0.0000 C   0  0
   11.8879    5.8395    0.0000 C   0  0
   11.1560    6.2592    0.0000 C   0  0
   10.4241    5.8395    0.0000 C   0  0
    9.6922    5.8395    0.0000 C   0  0
    8.9603    6.2592    0.0000 C   0  0
    8.2284    5.8395    0.0000 C   0  0
    7.4966    5.8395    0.0000 C   0  0
    6.7647    6.2592    0.0000 C   0  0
    6.0328    5.8395    0.0000 C   0  0
   18.9059    7.4035    0.0000 C   0  0
   18.1740    6.9855    0.0000 C   0  0
   17.4421    7.4035    0.0000 C   0  0
   16.7102    6.9855    0.0000 C   0  0
   15.9784    7.4035    0.0000 C   0  0
   15.2465    6.9855    0.0000 C   0  0
   14.5146    7.4035    0.0000 C   0  0
   13.7827    6.9855    0.0000 C   0  0
   13.0508    6.9855    0.0000 C   0  0
   12.3189    7.4035    0.0000 C   0  0
   11.5870    6.9855    0.0000 C   0  0
   10.8551    6.9855    0.0000 C   0  0
   10.1232    7.4035    0.0000 C   0  0
    9.3913    6.9855    0.0000 C   0  0
    8.6595    6.9855    0.0000 C   0  0
    7.9276    7.4035    0.0000 C   0  0
    7.1957    6.9855    0.0000 C   0  0
    6.4638    7.4035    0.0000 C   0  0
    5.7319    6.9855    0.0000 C   0  0
    5.0000    7.4035    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010296

> <Synonyms>
LMGL02010296

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010296

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22804

> <Molecular_Formula>
C47H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.569275

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   24.0443    6.9906    0.0000 O   0  0
   23.3163    7.4098    0.0000 C   0  0
   22.5880    6.9906    0.0000 C   0  0  1  0  0  0
   21.8600    7.4098    0.0000 C   0  0
   21.1318    6.9906    0.0000 O   0  0
   20.4038    7.4098    0.0000 C   0  0
   20.4038    8.2514    0.0000 O   0  0
   22.1672    6.2624    0.0000 O   0  0
   21.4392    5.8417    0.0000 C   0  0
   21.4392    5.0000    0.0000 O   0  0
   20.7112    6.2624    0.0000 C   0  0
   19.6757    6.9906    0.0000 C   0  0
   19.9777    5.8417    0.0000 C   0  0
   19.2439    6.2624    0.0000 C   0  0
   18.5101    6.2624    0.0000 C   0  0
   17.7763    5.8417    0.0000 C   0  0
   17.0425    6.2624    0.0000 C   0  0
   16.3087    6.2624    0.0000 C   0  0
   15.5749    5.8417    0.0000 C   0  0
   14.8411    6.2624    0.0000 C   0  0
   14.1073    6.2624    0.0000 C   0  0
   13.3735    5.8417    0.0000 C   0  0
   12.6397    6.2624    0.0000 C   0  0
   11.9059    6.2624    0.0000 C   0  0
   11.1721    5.8417    0.0000 C   0  0
   10.4383    6.2624    0.0000 C   0  0
    9.7045    6.2624    0.0000 C   0  0
    8.9707    5.8417    0.0000 C   0  0
    8.2369    6.2624    0.0000 C   0  0
    7.5031    6.2624    0.0000 C   0  0
    6.7693    5.8417    0.0000 C   0  0
    6.0355    6.2624    0.0000 C   0  0
   18.9422    7.4098    0.0000 C   0  0
   18.2084    6.9906    0.0000 C   0  0
   17.4746    7.4098    0.0000 C   0  0
   16.7408    6.9906    0.0000 C   0  0
   16.0070    7.4098    0.0000 C   0  0
   15.2732    6.9906    0.0000 C   0  0
   14.5394    7.4098    0.0000 C   0  0
   13.8056    6.9906    0.0000 C   0  0
   13.0718    6.9906    0.0000 C   0  0
   12.3380    7.4098    0.0000 C   0  0
   11.6042    6.9906    0.0000 C   0  0
   10.8704    6.9906    0.0000 C   0  0
   10.1366    7.4098    0.0000 C   0  0
    9.4028    6.9906    0.0000 C   0  0
    8.6690    6.9906    0.0000 C   0  0
    7.9352    7.4098    0.0000 C   0  0
    7.2014    6.9906    0.0000 C   0  0
    6.4676    7.4098    0.0000 C   0  0
    5.7338    6.9906    0.0000 C   0  0
    5.0000    7.4098    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02010300

> <Synonyms>
LMGL02010300

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02010300

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
22805

> <Molecular_Formula>
C47H74O5

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.553625

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
   11.4351    7.3633    0.0000 C   0  0
   12.1501    7.7760    0.0000 C   0  0
   12.8649    7.3633    0.0000 C   0  0
   13.5798    7.7760    0.0000 C   0  0
   14.2947    7.3633    0.0000 C   0  0
   15.0096    7.7760    0.0000 C   0  0
   10.7176    7.7760    0.0000 C   0  0
   18.5684    7.3633    0.0000 O   0  0
   17.8574    7.7737    0.0000 C   0  0
   16.4355    7.7724    0.0000 C   0  0
   15.7245    7.3633    0.0000 O   0  0
   17.1464    7.3633    0.0000 C   0  0  1  0  0  0
   10.3015    5.4142    0.0000 C   0  0
    9.5868    6.6524    0.0000 C   0  0
    8.8693    6.2397    0.0000 C   0  0
    8.8693    5.4142    0.0000 C   0  0
    9.5868    5.0000    0.0000 C   0  0
    8.0438    6.2397    0.0000 C   0  0
    8.0438    5.4142    0.0000 C   0  0
    7.2183    6.2397    0.0000 C   0  0
    7.2183    5.4142    0.0000 C   0  0
    6.3928    6.2397    0.0000 C   0  0
    6.3928    5.4142    0.0000 C   0  0
   10.3015    6.2397    0.0000 C   0  0
   11.0164    6.6524    0.0000 C   0  0
   11.7312    6.2397    0.0000 C   0  0
   12.4462    6.6524    0.0000 C   0  0
   13.1611    6.2397    0.0000 C   0  0
   13.8759    6.6524    0.0000 C   0  0
   14.5908    6.2397    0.0000 C   0  0
   15.3057    6.6524    0.0000 C   0  0
   16.0206    6.2397    0.0000 C   0  0
   16.7355    6.6524    0.0000 O   0  0
   10.0042    7.3627    0.0000 C   0  0
    9.2894    7.7754    0.0000 C   0  0
    8.5745    7.3627    0.0000 C   0  0
    7.8596    7.7754    0.0000 C   0  0
    7.1447    7.3627    0.0000 C   0  0
    6.4298    7.7754    0.0000 C   0  0
    5.7149    7.3627    0.0000 C   0  0
    5.0000    7.7754    0.0000 C   0  0
    5.7149    6.5382    0.0000 C   0  0
  1  7  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
 11  6  1  0
  8  9  1  0
 12 10  1  0
  9 12  1  0
 10 11  1  0
 12 33  1  6
 13 24  1  0
 24 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  0
 15 18  1  0
 18 19  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030025

> <Synonyms>
LMGL02030025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030025

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22806

> <Molecular_Formula>
C39H72O3

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.548145

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
   10.7177    7.3635    0.0000 C   0  0
   11.4326    7.7762    0.0000 C   0  0
   12.1475    7.3635    0.0000 C   0  0
   12.8624    7.7762    0.0000 C   0  0
   13.5774    7.3635    0.0000 C   0  0
   14.2924    7.7762    0.0000 C   0  0
   15.0073    7.3635    0.0000 C   0  0
   15.7222    7.7762    0.0000 C   0  0
   10.0027    7.7762    0.0000 C   0  0
   19.2813    7.3635    0.0000 O   0  0
   18.5702    7.7740    0.0000 C   0  0
   17.1482    7.7727    0.0000 C   0  0
   16.4372    7.3635    0.0000 O   0  0
   17.8591    7.3635    0.0000 C   0  0  1  0  0  0
   11.0138    5.4142    0.0000 C   0  0
   10.2991    6.6525    0.0000 C   0  0
    9.5815    6.2398    0.0000 C   0  0
    9.5815    5.4142    0.0000 C   0  0
   10.2991    5.0000    0.0000 C   0  0
    8.7560    6.2398    0.0000 C   0  0
    8.7560    5.4142    0.0000 C   0  0
    7.9304    6.2398    0.0000 C   0  0
    7.9304    5.4142    0.0000 C   0  0
    7.1049    6.2398    0.0000 C   0  0
    7.1049    5.4142    0.0000 C   0  0
   11.0138    6.2398    0.0000 C   0  0
   11.7287    6.6525    0.0000 C   0  0
   12.4437    6.2398    0.0000 C   0  0
   13.1586    6.6525    0.0000 C   0  0
   13.8735    6.2398    0.0000 C   0  0
   14.5885    6.6525    0.0000 C   0  0
   15.3034    6.2398    0.0000 C   0  0
   16.0183    6.6525    0.0000 C   0  0
   16.7333    6.2398    0.0000 C   0  0
   17.4482    6.6525    0.0000 O   0  0
    9.2887    7.3640    0.0000 C   0  0
    8.5737    7.7767    0.0000 C   0  0
    7.8588    7.3640    0.0000 C   0  0
    7.1439    7.7767    0.0000 C   0  0
    6.4290    7.3640    0.0000 C   0  0
    5.7140    7.7767    0.0000 C   0  0
    5.0000    7.3645    0.0000 C   0  0
  1  9  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 13  8  1  0
 10 11  1  0
 14 12  1  0
 11 14  1  0
 12 13  1  0
 14 35  1  6
 15 26  1  0
 26 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 22 24  1  0
 24 25  1  0
 25 23  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
  9 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030026

> <Synonyms>
LMGL02030026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22807

> <Molecular_Formula>
C39H72O3

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.548145

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
   10.7178    7.3635    0.0000 C   0  0
   11.4327    7.7763    0.0000 C   0  0
   12.1476    7.3635    0.0000 C   0  0
   12.8626    7.7763    0.0000 C   0  0
   13.5775    7.3635    0.0000 C   0  0
   14.2925    7.7763    0.0000 C   0  0
   15.0074    7.3635    0.0000 C   0  0
   15.7223    7.7763    0.0000 C   0  0
   10.0028    7.7763    0.0000 C   0  0
   19.2814    7.3635    0.0000 O   0  0
   18.5704    7.7740    0.0000 C   0  0
   17.1483    7.7727    0.0000 C   0  0
   16.4373    7.3635    0.0000 O   0  0
   17.8593    7.3635    0.0000 C   0  0  1  0  0  0
   11.0139    5.4142    0.0000 C   0  0
   10.2992    6.6525    0.0000 C   0  0
    9.5816    6.2398    0.0000 C   0  0
    9.5816    5.4142    0.0000 C   0  0
   10.2992    5.0000    0.0000 C   0  0
    8.7560    6.2398    0.0000 C   0  0
    8.7560    5.4142    0.0000 C   0  0
    7.9305    6.2398    0.0000 C   0  0
    7.9305    5.4142    0.0000 C   0  0
    7.1049    6.2398    0.0000 C   0  0
    7.1049    5.4142    0.0000 C   0  0
   11.0139    6.2398    0.0000 C   0  0
   11.7288    6.6525    0.0000 C   0  0
   12.4438    6.2398    0.0000 C   0  0
   13.1587    6.6525    0.0000 C   0  0
   13.8737    6.2398    0.0000 C   0  0
   14.5886    6.6525    0.0000 C   0  0
   15.3036    6.2398    0.0000 C   0  0
   16.0185    6.6525    0.0000 C   0  0
   16.7334    6.2398    0.0000 C   0  0
   17.4484    6.6525    0.0000 O   0  0
    9.2888    7.3640    0.0000 C   0  0
    8.5738    7.7768    0.0000 C   0  0
    7.8589    7.3640    0.0000 C   0  0
    7.1439    7.7768    0.0000 C   0  0
    6.4290    7.3640    0.0000 C   0  0
    5.7140    7.7768    0.0000 C   0  0
    5.0000    7.3645    0.0000 C   0  0
    9.2888    6.5395    0.0000 C   0  0
  1  9  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 13  8  1  0
 10 11  1  0
 14 12  1  0
 11 14  1  0
 12 13  1  0
 14 35  1  6
 15 26  1  0
 26 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 22 24  1  0
 24 25  1  0
 25 23  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
  9 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 36 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030027

> <Synonyms>
LMGL02030027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030027

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22808

> <Molecular_Formula>
C40H74O3

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.563795

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
   10.0037    7.3634    0.0000 C   0  0
   10.7186    7.7762    0.0000 C   0  0
   11.4336    7.3634    0.0000 C   0  0
   12.1486    7.7762    0.0000 C   0  0
   12.8635    7.3634    0.0000 C   0  0
   13.5784    7.7762    0.0000 C   0  0
   14.2933    7.3634    0.0000 C   0  0
   15.0083    7.7762    0.0000 C   0  0
    9.2888    7.7762    0.0000 C   0  0
   18.5674    7.3634    0.0000 O   0  0
   17.8564    7.7739    0.0000 C   0  0
   16.4343    7.7726    0.0000 C   0  0
   15.7233    7.3634    0.0000 O   0  0
   17.1452    7.3634    0.0000 C   0  0  1  0  0  0
   10.2998    5.4142    0.0000 C   0  0
    9.5852    6.6525    0.0000 C   0  0
    8.8675    6.2398    0.0000 C   0  0
    8.8675    5.4142    0.0000 C   0  0
    9.5852    5.0000    0.0000 C   0  0
    8.0420    6.2398    0.0000 C   0  0
    8.0420    5.4142    0.0000 C   0  0
    7.2164    6.2398    0.0000 C   0  0
    7.2164    5.4142    0.0000 C   0  0
    6.3909    6.2398    0.0000 C   0  0
    6.3909    5.4142    0.0000 C   0  0
   10.2998    6.2398    0.0000 C   0  0
   11.0148    6.6525    0.0000 C   0  0
   11.7297    6.2398    0.0000 C   0  0
   12.4447    6.6525    0.0000 C   0  0
   13.1596    6.2398    0.0000 C   0  0
   13.8746    6.6525    0.0000 C   0  0
   14.5895    6.2398    0.0000 C   0  0
   15.3044    6.6525    0.0000 C   0  0
   16.0194    6.2398    0.0000 C   0  0
   16.7344    6.6525    0.0000 O   0  0
    8.5747    7.3640    0.0000 C   0  0
    7.8597    7.7768    0.0000 C   0  0
    7.1448    7.3640    0.0000 C   0  0
    6.4299    7.7768    0.0000 C   0  0
    5.7150    7.3640    0.0000 C   0  0
    5.0000    7.7768    0.0000 C   0  0
    9.2888    8.6008    0.0000 C   0  0
    5.7150    6.5395    0.0000 C   0  0
  1  9  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 13  8  1  0
 10 11  1  0
 14 12  1  0
 11 14  1  0
 12 13  1  0
 14 35  1  6
 15 26  1  0
 26 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
 17 20  1  0
 20 21  1  0
 18 21  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 22 24  1  0
 24 25  1  0
 25 23  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
  9 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  9 42  1  0
 40 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030028

> <Synonyms>
LMGL02030028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030028

> <Canonical_Smiles>
CC(C)CCCCC(C)CCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22809

> <Molecular_Formula>
C40H74O3

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.563795

$$$$

  SciTegic01210910592D

 44 52  0  0  0  0            999 V2000
   10.7568    7.7758    0.0000 C   0  0
   11.4716    7.3631    0.0000 C   0  0
   12.1865    7.7758    0.0000 C   0  0
   12.9014    7.3631    0.0000 C   0  0
   13.6162    7.7758    0.0000 C   0  0
   17.1748    7.3631    0.0000 O   0  0
   16.4638    7.7735    0.0000 C   0  0
   15.0419    7.7722    0.0000 C   0  0
   14.3310    7.3631    0.0000 O   0  0
   15.7528    7.3631    0.0000 C   0  0  1  0  0  0
    8.9084    5.4142    0.0000 C   0  0
    8.1938    6.6523    0.0000 C   0  0
    7.4763    6.2396    0.0000 C   0  0
    7.4763    5.4142    0.0000 C   0  0
    8.1938    5.0000    0.0000 C   0  0
    6.6508    6.2396    0.0000 C   0  0
    6.6508    5.4142    0.0000 C   0  0
    5.8254    6.2396    0.0000 C   0  0
    5.8254    5.4142    0.0000 C   0  0
    5.0000    6.2396    0.0000 C   0  0
    5.0000    5.4142    0.0000 C   0  0
    8.9084    6.2396    0.0000 C   0  0
    9.6232    6.6523    0.0000 C   0  0
   10.3380    6.2396    0.0000 C   0  0
   11.0529    6.6523    0.0000 C   0  0
   11.7678    6.2396    0.0000 C   0  0
   12.4826    6.6523    0.0000 C   0  0
   13.1974    6.2396    0.0000 C   0  0
   13.9122    6.6523    0.0000 C   0  0
   14.6271    6.2396    0.0000 C   0  0
   15.3420    6.6523    0.0000 O   0  0
    5.2000    8.6012    0.0000 C   0  0
    6.0254    8.6012    0.0000 C   0  0
    6.0254    7.7758    0.0000 C   0  0
    6.8508    8.6012    0.0000 C   0  0
    6.8508    7.7758    0.0000 C   0  0
    7.6763    8.6012    0.0000 C   0  0
    7.6763    7.7758    0.0000 C   0  0
    8.5017    8.6012    0.0000 C   0  0
    8.5017    7.7758    0.0000 C   0  0
    9.3271    8.6012    0.0000 C   0  0
    5.2000    7.7758    0.0000 C   0  0
    9.3271    7.7758    0.0000 C   0  0
   10.0420    7.3631    0.0000 C   0  0
  1 44  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  9  5  1  0
  6  7  1  0
 10  8  1  0
  7 10  1  0
  8  9  1  0
 10 31  1  6
 11 22  1  0
 22 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 13 16  1  0
 16 17  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 42 32  1  0
 32 33  1  0
 33 34  1  0
 34 42  1  0
 33 35  1  0
 35 36  1  0
 36 34  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 39 41  1  0
 41 43  1  0
 43 40  1  0
 44 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030029

> <Synonyms>
LMGL02030029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030029

> <Canonical_Smiles>
OC[C@@H](COCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
22810

> <Molecular_Formula>
C41H66O3

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.501195

$$$$

  SciTegic01210910592D

 46 54  0  0  0  0            999 V2000
   18.4049    7.3630    0.0000 O   0  0
   17.6940    7.7735    0.0000 C   0  0
   16.2722    7.7722    0.0000 C   0  0
   16.9830    7.3630    0.0000 C   0  0  1  0  0  0
   10.1390    5.4142    0.0000 C   0  0
    9.4244    6.6522    0.0000 C   0  0
    8.7069    6.2395    0.0000 C   0  0
    8.7069    5.4142    0.0000 C   0  0
    9.4244    5.0000    0.0000 C   0  0
    7.8815    6.2395    0.0000 C   0  0
    7.8815    5.4142    0.0000 C   0  0
    7.0561    6.2395    0.0000 C   0  0
    7.0561    5.4142    0.0000 C   0  0
    6.2308    6.2395    0.0000 C   0  0
    6.2308    5.4142    0.0000 C   0  0
   10.1390    6.2395    0.0000 C   0  0
   10.8537    6.6522    0.0000 C   0  0
   11.5686    6.2395    0.0000 C   0  0
   12.2833    6.6522    0.0000 C   0  0
   12.9981    6.2395    0.0000 C   0  0
   13.7130    6.6522    0.0000 C   0  0
   14.4277    6.2395    0.0000 C   0  0
   15.1426    6.6522    0.0000 C   0  0
   15.8574    6.2395    0.0000 C   0  0
   16.5722    6.6522    0.0000 O   0  0
   11.2725    7.3630    0.0000 C   0  0
   11.9873    7.7757    0.0000 C   0  0
   12.7021    7.3630    0.0000 C   0  0
   13.4169    7.7757    0.0000 C   0  0
   14.1317    7.3630    0.0000 C   0  0
   14.8465    7.7757    0.0000 C   0  0
   10.5550    7.7757    0.0000 C   0  0
   15.5613    7.3630    0.0000 O   0  0
    5.0000    8.6005    0.0000 C   0  0
    5.8254    8.6005    0.0000 C   0  0
    5.8254    7.7751    0.0000 C   0  0
    6.6508    8.6005    0.0000 C   0  0
    6.6508    7.7751    0.0000 C   0  0
    7.4762    8.6005    0.0000 C   0  0
    7.4762    7.7751    0.0000 C   0  0
    8.3015    8.6005    0.0000 C   0  0
    8.3015    7.7751    0.0000 C   0  0
    9.1269    8.6005    0.0000 C   0  0
    5.0000    7.7751    0.0000 C   0  0
    9.1269    7.7751    0.0000 C   0  0
    9.8417    7.3624    0.0000 C   0  0
  1  2  1  0
  4  3  1  0
  2  4  1  0
  3 33  1  0
  4 25  1  6
  5 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 32  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 33 31  1  0
 32 46  1  0
 44 34  1  0
 34 35  1  0
 35 36  1  0
 36 44  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 41 43  1  0
 43 45  1  0
 45 42  1  0
 46 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030030

> <Synonyms>
LMGL02030030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030030

> <Canonical_Smiles>
OC[C@@H](COCCCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
22811

> <Molecular_Formula>
C43H70O3

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.532495

$$$$

  SciTegic01210910592D

 46 53  0  0  0  0            999 V2000
   18.1845    7.3627    0.0000 O   0  0
   17.4737    7.7731    0.0000 C   0  0
   16.0521    7.7718    0.0000 C   0  0
   16.7628    7.3627    0.0000 C   0  0  1  0  0  0
    9.9196    5.4141    0.0000 C   0  0
    9.2051    6.6520    0.0000 C   0  0
    8.4877    6.2393    0.0000 C   0  0
    8.4877    5.4141    0.0000 C   0  0
    9.2051    5.0000    0.0000 C   0  0
    7.6624    6.2393    0.0000 C   0  0
    7.6624    5.4141    0.0000 C   0  0
    6.8371    6.2393    0.0000 C   0  0
    6.8371    5.4141    0.0000 C   0  0
    6.0119    6.2393    0.0000 C   0  0
    6.0119    5.4141    0.0000 C   0  0
    9.9196    6.2393    0.0000 C   0  0
   10.6343    6.6520    0.0000 C   0  0
   11.3490    6.2393    0.0000 C   0  0
   12.0637    6.6520    0.0000 C   0  0
   12.7785    6.2393    0.0000 C   0  0
   13.4932    6.6520    0.0000 C   0  0
   14.2079    6.2393    0.0000 C   0  0
   14.9226    6.6520    0.0000 C   0  0
   15.6373    6.2393    0.0000 C   0  0
   16.3521    6.6520    0.0000 O   0  0
   11.0530    7.3627    0.0000 C   0  0
   11.7677    7.7753    0.0000 C   0  0
   12.4824    7.3627    0.0000 C   0  0
   13.1971    7.7753    0.0000 C   0  0
   13.9119    7.3627    0.0000 C   0  0
   14.6266    7.7753    0.0000 C   0  0
   10.3356    7.7753    0.0000 C   0  0
   15.3413    7.3627    0.0000 O   0  0
    9.6224    7.3621    0.0000 C   0  0
    8.9077    7.7748    0.0000 C   0  0
    8.1932    9.0127    0.0000 C   0  0
    7.4758    8.6000    0.0000 C   0  0
    7.4758    7.7748    0.0000 C   0  0
    8.1932    7.3606    0.0000 C   0  0
    6.6506    8.6000    0.0000 C   0  0
    6.6506    7.7748    0.0000 C   0  0
    5.8253    8.6000    0.0000 C   0  0
    5.8253    7.7748    0.0000 C   0  0
    5.0000    8.6000    0.0000 C   0  0
    5.0000    7.7748    0.0000 C   0  0
    8.9077    8.6000    0.0000 C   0  0
  1  2  1  0
  4  3  1  0
  2  4  1  0
  3 33  1  0
  4 25  1  6
  5 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 32  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 33 31  1  0
 32 34  1  0
 34 35  1  0
 35 46  1  0
 46 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 39  1  0
 37 40  1  0
 40 41  1  0
 38 41  1  0
 40 42  1  0
 42 43  1  0
 43 41  1  0
 42 44  1  0
 44 45  1  0
 45 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030031

> <Synonyms>
LMGL02030031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030031

> <Canonical_Smiles>
OC[C@@H](COCCCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
22812

> <Molecular_Formula>
C43H72O3

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.548145

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
   14.2932    7.7762    0.0000 C   0  0
   17.8523    7.3635    0.0000 O   0  0
   17.1412    7.7740    0.0000 C   0  0
   15.7192    7.7727    0.0000 C   0  0
   15.0082    7.3635    0.0000 O   0  0
   16.4301    7.3635    0.0000 C   0  0  1  0  0  0
    9.5848    5.4142    0.0000 C   0  0
    8.8701    6.6525    0.0000 C   0  0
    8.1525    6.2398    0.0000 C   0  0
    8.1525    5.4142    0.0000 C   0  0
    8.8701    5.0000    0.0000 C   0  0
    7.3270    6.2398    0.0000 C   0  0
    7.3270    5.4142    0.0000 C   0  0
    6.5015    6.2398    0.0000 C   0  0
    6.5015    5.4142    0.0000 C   0  0
    5.6759    6.2398    0.0000 C   0  0
    5.6759    5.4142    0.0000 C   0  0
    9.5848    6.2398    0.0000 C   0  0
   10.2997    6.6525    0.0000 C   0  0
   11.0147    6.2398    0.0000 C   0  0
   11.7296    6.6525    0.0000 C   0  0
   12.4445    6.2398    0.0000 C   0  0
   13.1595    6.6525    0.0000 C   0  0
   13.8744    6.2398    0.0000 C   0  0
   14.5893    6.6525    0.0000 C   0  0
   15.3043    6.2398    0.0000 C   0  0
   16.0193    6.6525    0.0000 O   0  0
   13.5792    7.3640    0.0000 C   0  0
   12.8642    7.7767    0.0000 C   0  0
   12.1493    7.3640    0.0000 C   0  0
   11.4344    7.7767    0.0000 C   0  0
   10.7195    7.3640    0.0000 C   0  0
   10.0045    7.7767    0.0000 C   0  0
    9.2896    7.3640    0.0000 C   0  0
    8.5747    7.7767    0.0000 C   0  0
    7.8597    7.3640    0.0000 C   0  0
    7.1448    7.7767    0.0000 C   0  0
    6.4299    7.3640    0.0000 C   0  0
    5.7150    7.7767    0.0000 C   0  0
    5.0000    7.3640    0.0000 C   0  0
  5  1  1  0
  2  3  1  0
  6  4  1  0
  3  6  1  0
  4  5  1  0
  6 27  1  6
  7 18  1  0
 18  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 10 13  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030032

> <Synonyms>
LMGL02030032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030032

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22813

> <Molecular_Formula>
C37H68O3

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.516845

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
   10.7578    7.7763    0.0000 C   0  0
   11.4727    7.3635    0.0000 C   0  0
   12.1877    7.7763    0.0000 C   0  0
   12.9026    7.3635    0.0000 C   0  0
   13.6176    7.7763    0.0000 C   0  0
   17.1767    7.3635    0.0000 O   0  0
   16.4657    7.7740    0.0000 C   0  0
   15.0436    7.7727    0.0000 C   0  0
   14.3325    7.3635    0.0000 O   0  0
   15.7545    7.3635    0.0000 C   0  0  1  0  0  0
    8.9090    5.4142    0.0000 C   0  0
    8.1943    6.6526    0.0000 C   0  0
    7.4767    6.2398    0.0000 C   0  0
    7.4767    5.4142    0.0000 C   0  0
    8.1943    5.0000    0.0000 C   0  0
    6.6511    6.2398    0.0000 C   0  0
    6.6511    5.4142    0.0000 C   0  0
    5.8256    6.2398    0.0000 C   0  0
    5.8256    5.4142    0.0000 C   0  0
    5.0000    6.2398    0.0000 C   0  0
    5.0000    5.4142    0.0000 C   0  0
    8.9090    6.2398    0.0000 C   0  0
    9.6240    6.6526    0.0000 C   0  0
   10.3389    6.2398    0.0000 C   0  0
   11.0539    6.6526    0.0000 C   0  0
   11.7689    6.2398    0.0000 C   0  0
   12.4838    6.6526    0.0000 C   0  0
   13.1988    6.2398    0.0000 C   0  0
   13.9137    6.6526    0.0000 C   0  0
   14.6287    6.2398    0.0000 C   0  0
   15.3436    6.6526    0.0000 O   0  0
    9.3278    7.7763    0.0000 C   0  0
   10.0428    7.3635    0.0000 C   0  0
    8.6138    7.3640    0.0000 C   0  0
    7.8988    7.7768    0.0000 C   0  0
    7.1839    7.3640    0.0000 C   0  0
    6.4689    7.7768    0.0000 C   0  0
    5.7540    7.3640    0.0000 C   0  0
    5.0390    7.7768    0.0000 C   0  0
    5.7540    6.5395    0.0000 C   0  0
  1 33  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  9  5  1  0
  6  7  1  0
 10  8  1  0
  7 10  1  0
  8  9  1  0
 10 31  1  6
 11 22  1  0
 22 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 13 16  1  0
 16 17  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 33 32  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030033

> <Synonyms>
LMGL02030033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030033

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22814

> <Molecular_Formula>
C37H68O3

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.516845

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.2735    6.9652    0.0000 O   0  0
   18.5640    7.3738    0.0000 C   0  0
   17.8542    6.9652    0.0000 C   0  0  2  0  0  0
   17.1447    7.3738    0.0000 C   0  0
   16.4351    6.9652    0.0000 O   0  0
   17.4442    6.2555    0.0000 O   0  0
   16.7348    5.8456    0.0000 C   0  0
   16.0252    6.2555    0.0000 C   0  0
   15.3107    5.8456    0.0000 C   0  0
   14.5960    6.2555    0.0000 C   0  0
   13.8813    5.8456    0.0000 C   0  0
   13.1665    6.2555    0.0000 C   0  0
   12.4519    5.8456    0.0000 C   0  0
   11.7372    6.2555    0.0000 C   0  0
   11.0225    5.8456    0.0000 C   0  0
   10.3077    6.2555    0.0000 C   0  0
    9.5929    5.8456    0.0000 C   0  0
    8.8784    6.2555    0.0000 C   0  0
    8.1636    5.8456    0.0000 C   0  0
    7.4488    6.2555    0.0000 C   0  0
    6.7342    5.8456    0.0000 C   0  0
    6.0194    6.2555    0.0000 C   0  0
   15.7207    7.3738    0.0000 C   0  0
   15.0060    6.9652    0.0000 C   0  0
   14.2913    7.3738    0.0000 C   0  0
   13.5766    6.9652    0.0000 C   0  0
   12.8619    7.3738    0.0000 C   0  0
   12.1471    6.9652    0.0000 C   0  0
   11.4323    7.3738    0.0000 C   0  0
   10.7177    6.9652    0.0000 C   0  0
   10.0030    7.3738    0.0000 C   0  0
    9.2882    6.9652    0.0000 C   0  0
    8.5736    7.3738    0.0000 C   0  0
    7.8588    6.9652    0.0000 C   0  0
    7.1441    7.3738    0.0000 C   0  0
    6.4295    6.9652    0.0000 C   0  0
    5.7147    7.3738    0.0000 C   0  0
    5.0000    6.9652    0.0000 C   0  0
    6.7342    5.0615    0.0000 C   0  0
    9.5929    5.0196    0.0000 C   0  0
   12.4519    5.0000    0.0000 C   0  0
   15.3107    5.0410    0.0000 C   0  0
    5.7147    8.2724    0.0000 C   0  0
    8.5736    8.2113    0.0000 C   0  0
   11.4323    8.2740    0.0000 C   0  0
   14.2913    8.2725    0.0000 C   0  0
   14.8018    5.3366    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 21 39  1  0
 17 40  1  0
 13 41  1  0
  9 42  1  0
 37 43  1  0
 33 44  1  0
 29 45  1  0
 25 46  1  0
  9 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030034

> <Synonyms>
LMGL02030034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030034

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
22815

> <Molecular_Formula>
C43H88O4

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.66826

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.2340    6.9598    0.0000 O   0  0
   18.5265    7.3672    0.0000 C   0  0
   17.8186    6.9598    0.0000 C   0  0  2  0  0  0
   17.1111    7.3672    0.0000 C   0  0
   16.4035    6.9598    0.0000 O   0  0
   17.4097    6.2521    0.0000 O   0  0
   16.7023    5.8433    0.0000 C   0  0
   15.9947    6.2521    0.0000 C   0  0
   15.2822    5.8433    0.0000 C   0  0
   14.5695    6.2521    0.0000 C   0  0
   13.8568    5.8433    0.0000 C   0  0
   13.1440    6.2521    0.0000 C   0  0
   12.4313    5.8433    0.0000 C   0  0
   11.7186    6.2521    0.0000 C   0  0
   11.0059    5.8433    0.0000 C   0  0
   10.2930    6.2521    0.0000 C   0  0
    9.5802    5.8433    0.0000 C   0  0
    8.8676    6.2521    0.0000 C   0  0
    8.1548    5.8433    0.0000 C   0  0
    7.4420    6.2521    0.0000 C   0  0
    6.7294    5.8433    0.0000 C   0  0
    6.0166    6.2521    0.0000 C   0  0
   15.6911    7.3672    0.0000 C   0  0
   14.9784    6.9598    0.0000 C   0  0
   14.2656    7.3672    0.0000 C   0  0
   13.5529    6.9598    0.0000 C   0  0
   12.8402    7.3672    0.0000 C   0  0
   12.1274    6.9598    0.0000 C   0  0
   11.4145    7.3672    0.0000 C   0  0
   10.7019    6.9598    0.0000 C   0  0
    9.9891    7.3672    0.0000 C   0  0
    9.2763    6.9598    0.0000 C   0  0
    8.5637    7.3672    0.0000 C   0  0
    7.8509    6.9598    0.0000 C   0  0
    7.1382    7.3672    0.0000 C   0  0
    6.4255    6.9598    0.0000 C   0  0
    5.7127    7.3672    0.0000 C   0  0
    5.0000    6.9598    0.0000 C   0  0
    6.7294    5.0613    0.0000 C   0  0
    9.5802    5.0195    0.0000 C   0  0
   12.4313    5.0000    0.0000 C   0  0
   15.2822    5.0409    0.0000 C   0  0
    5.7127    8.2634    0.0000 C   0  0
    8.5637    8.2024    0.0000 C   0  0
   11.4145    8.2650    0.0000 C   0  0
   14.2656    8.2635    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  1
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 21 39  1  0
 17 40  1  0
 13 41  1  0
  9 42  1  0
 37 43  1  0
 33 44  1  0
 29 45  1  0
 25 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02030035

> <Synonyms>
LMGL02030035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02030035

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
22816

> <Molecular_Formula>
C43H88O3

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.673345

$$$$

  SciTegic01210910592D

 92 92  0  0  0  0            999 V2000
    5.4063    5.0000    0.0000 O   0  0
    5.0393    5.5922    0.0000 C   0  0
    5.3670    6.2069    0.0000 C   0  0  2  0  0  0
    5.0000    6.7989    0.0000 C   0  0
    5.3278    7.4138    0.0000 O   0  0
    5.9819    5.8779    0.0000 O   0  0
    6.1567    7.7364    0.0000 C   0  0
    6.7157    7.4138    0.0000 C   0  0
    7.2745    7.7364    0.0000 C   0  0  1  0  0  0
    7.8334    7.4138    0.0000 C   0  0
    8.3923    7.7364    0.0000 C   0  0
    8.9512    7.4138    0.0000 C   0  0
    9.5101    7.7364    0.0000 C   0  0  1  0  0  0
   10.0690    7.4138    0.0000 C   0  0
   10.6280    7.7364    0.0000 C   0  0
   11.1869    7.4138    0.0000 C   0  0
   11.7457    7.7364    0.0000 C   0  0  1  0  0  0
   12.3046    7.4138    0.0000 C   0  0
   12.8635    7.7364    0.0000 C   0  0
   13.4224    7.4138    0.0000 C   0  0
   13.9813    7.7364    0.0000 C   0  0  1  0  0  0
   14.5403    7.4138    0.0000 C   0  0
    6.6345    6.2435    0.0000 C   0  0
    7.1934    5.9208    0.0000 C   0  0
    7.7523    6.2435    0.0000 C   0  0  1  0  0  0
    8.3111    5.9208    0.0000 C   0  0
    8.8700    6.2435    0.0000 C   0  0
    9.4289    5.9208    0.0000 C   0  0
    9.9878    6.2435    0.0000 C   0  0  1  0  0  0
   10.5468    5.9208    0.0000 C   0  0
   11.1057    6.2435    0.0000 C   0  0
   11.6646    5.9208    0.0000 C   0  0
   12.2235    6.2435    0.0000 C   0  0  1  0  0  0
   12.7823    5.9208    0.0000 C   0  0
   13.3412    6.2435    0.0000 C   0  0
   13.9002    5.9208    0.0000 C   0  0
   14.4591    6.2435    0.0000 C   0  0  2  0  0  0
    7.2745    8.3953    0.0000 C   0  0
    9.5101    8.3953    0.0000 C   0  0
   11.7457    8.3953    0.0000 C   0  0
   13.9813    8.3953    0.0000 C   0  0
    7.7523    6.9024    0.0000 C   0  0
    9.9878    6.9024    0.0000 C   0  0
   12.2235    6.9024    0.0000 C   0  0
   14.4591    6.9024    0.0000 C   0  0
   24.5937    8.6886    0.0000 O   0  0
   24.9607    8.0965    0.0000 C   0  0
   24.6330    7.4818    0.0000 C   0  0  2  0  0  0
   25.0000    6.8897    0.0000 C   0  0
   24.6722    6.2749    0.0000 O   0  0
   24.0181    7.8108    0.0000 O   0  0
   23.8433    5.9522    0.0000 C   0  0
   23.2843    6.2749    0.0000 C   0  0
   22.7255    5.9522    0.0000 C   0  0  1  0  0  0
   22.1666    6.2749    0.0000 C   0  0
   21.6077    5.9522    0.0000 C   0  0
   21.0488    6.2749    0.0000 C   0  0
   20.4899    5.9522    0.0000 C   0  0  1  0  0  0
   19.9310    6.2749    0.0000 C   0  0
   19.3720    5.9522    0.0000 C   0  0
   18.8131    6.2749    0.0000 C   0  0
   18.2543    5.9522    0.0000 C   0  0  1  0  0  0
   17.6954    6.2749    0.0000 C   0  0
   17.1365    5.9522    0.0000 C   0  0
   16.5776    6.2749    0.0000 C   0  0
   16.0187    5.9522    0.0000 C   0  0  1  0  0  0
   15.4597    6.2749    0.0000 C   0  0
   14.9382    5.9224    0.0000 C   0  0
   23.3655    7.4451    0.0000 C   0  0
   22.8066    7.7678    0.0000 C   0  0
   22.2477    7.4451    0.0000 C   0  0  1  0  0  0
   21.6889    7.7678    0.0000 C   0  0
   21.1300    7.4451    0.0000 C   0  0
   20.5711    7.7678    0.0000 C   0  0
   20.0122    7.4451    0.0000 C   0  0  1  0  0  0
   19.4532    7.7678    0.0000 C   0  0
   18.8943    7.4451    0.0000 C   0  0
   18.3354    7.7678    0.0000 C   0  0
   17.7765    7.4451    0.0000 C   0  0  1  0  0  0
   17.2177    7.7678    0.0000 C   0  0
   16.6588    7.4451    0.0000 C   0  0
   16.0998    7.7678    0.0000 C   0  0
   15.5409    7.4451    0.0000 C   0  0  1  0  0  0
   14.9820    7.7678    0.0000 C   0  0
   22.7255    5.2933    0.0000 C   0  0
   20.4899    5.2933    0.0000 C   0  0
   18.2543    5.2933    0.0000 C   0  0
   16.0187    5.2933    0.0000 C   0  0
   22.2477    6.7863    0.0000 C   0  0
   20.0122    6.7863    0.0000 C   0  0
   17.7765    6.7863    0.0000 C   0  0
   15.5409    6.7863    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  6
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
  6 23  1  0
  9 38  1  6
 13 39  1  6
 17 40  1  6
 21 41  1  6
 25 42  1  6
 29 43  1  6
 33 44  1  6
 37 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  6
 52 50  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 70 69  1  0
 71 70  1  0
 72 71  1  0
 73 72  1  0
 74 73  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 51 69  1  0
 54 85  1  6
 58 86  1  6
 62 87  1  6
 66 88  1  6
 67 68  1  0
 71 89  1  6
 75 90  1  6
 79 91  1  6
 83 92  1  6
 37 68  1  0
 22 84  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02050002

> <Synonyms>
LMGL02050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02050002

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@
H](C)CCC1

> <MMDid>
22817

> <Molecular_Formula>
C86H172O6

> <H_Count>
172

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1301.31539

$$$$

  SciTegic01210910592D

 92 92  0  0  0  0            999 V2000
    5.3900    5.0000    0.0000 O   0  0
    5.0378    5.5684    0.0000 C   0  0
    5.3523    6.1584    0.0000 C   0  0  2  0  0  0
    5.0000    6.7266    0.0000 C   0  0
    5.3146    7.3169    0.0000 O   0  0
    5.9426    5.8427    0.0000 O   0  0
    6.1103    7.6265    0.0000 C   0  0
    6.6468    7.3169    0.0000 C   0  0
    7.1832    7.6265    0.0000 C   0  0  1  0  0  0
    7.7197    7.3169    0.0000 C   0  0
    8.2561    7.6265    0.0000 C   0  0
    8.7926    7.3169    0.0000 C   0  0
    9.3289    7.6265    0.0000 C   0  0  1  0  0  0
    9.8654    7.3169    0.0000 C   0  0
   10.4019    7.6265    0.0000 C   0  0
   10.9384    7.3169    0.0000 C   0  0
   11.4748    7.6265    0.0000 C   0  0  1  0  0  0
   12.0112    7.3169    0.0000 C   0  0
   12.5477    7.6265    0.0000 C   0  0
   13.0841    7.3169    0.0000 C   0  0
   13.6206    7.6265    0.0000 C   0  0  1  0  0  0
   14.1571    7.3169    0.0000 C   0  0
    6.5689    6.1935    0.0000 C   0  0
    7.1054    5.8839    0.0000 C   0  0
    7.6417    6.1935    0.0000 C   0  0  1  0  0  0
    8.1781    5.8839    0.0000 C   0  0
    8.7146    6.1935    0.0000 C   0  0
    9.2510    5.8839    0.0000 C   0  0
    9.7875    6.1935    0.0000 C   0  0  1  0  0  0
   10.3240    5.8839    0.0000 C   0  0
   10.8605    6.1935    0.0000 C   0  0
   11.3969    5.8839    0.0000 C   0  0
   11.9334    6.1935    0.0000 C   0  0  1  0  0  0
   12.4697    5.8839    0.0000 C   0  0
   13.0061    6.1935    0.0000 C   0  0
   13.5428    5.8839    0.0000 C   0  0
   14.0791    6.1935    0.0000 C   0  0  2  0  0  0
    7.1832    8.2589    0.0000 C   0  0
    9.3289    8.2589    0.0000 C   0  0
   11.4748    8.2589    0.0000 C   0  0
   13.6206    8.2589    0.0000 C   0  0
    7.6417    6.8260    0.0000 C   0  0
    9.7875    6.8260    0.0000 C   0  0
   11.9334    6.8260    0.0000 C   0  0
   14.0791    6.8260    0.0000 C   0  0
   23.8819    6.2237    0.0000 O   0  0
   23.2541    7.6979    0.0000 O   0  0
   23.0864    5.9139    0.0000 C   0  0
   22.5498    6.2237    0.0000 C   0  0
   22.0135    5.9139    0.0000 C   0  0  1  0  0  0
   21.4770    6.2237    0.0000 C   0  0
   20.9406    5.9139    0.0000 C   0  0
   20.4041    6.2237    0.0000 C   0  0
   19.8676    5.9139    0.0000 C   0  0  1  0  0  0
   19.3312    6.2237    0.0000 C   0  0
   18.7947    5.9139    0.0000 C   0  0
   18.2582    6.2237    0.0000 C   0  0
   17.7218    5.9139    0.0000 C   0  0  1  0  0  0
   17.1855    6.2237    0.0000 C   0  0
   16.6490    5.9139    0.0000 C   0  0
   16.1126    6.2237    0.0000 C   0  0
   15.5761    5.9139    0.0000 C   0  0  1  0  0  0
   15.0396    6.2237    0.0000 C   0  0
   14.5390    5.8853    0.0000 C   0  0
   22.6277    7.3469    0.0000 C   0  0
   22.0913    7.6565    0.0000 C   0  0
   21.5548    7.3469    0.0000 C   0  0  1  0  0  0
   21.0184    7.6565    0.0000 C   0  0
   20.4820    7.3469    0.0000 C   0  0
   19.9455    7.6565    0.0000 C   0  0
   19.4092    7.3469    0.0000 C   0  0  1  0  0  0
   18.8727    7.6565    0.0000 C   0  0
   18.3362    7.3469    0.0000 C   0  0
   17.7997    7.6565    0.0000 C   0  0
   17.2633    7.3469    0.0000 C   0  0  1  0  0  0
   16.7269    7.6565    0.0000 C   0  0
   16.1904    7.3469    0.0000 C   0  0
   15.6539    7.6565    0.0000 C   0  0
   15.1175    7.3469    0.0000 C   0  0  1  0  0  0
   14.5810    7.6565    0.0000 C   0  0
   22.0135    5.2815    0.0000 C   0  0
   19.8676    5.2815    0.0000 C   0  0
   17.7218    5.2815    0.0000 C   0  0
   15.5761    5.2815    0.0000 C   0  0
   21.5548    6.7145    0.0000 C   0  0
   19.4092    6.7145    0.0000 C   0  0
   17.2633    6.7145    0.0000 C   0  0
   15.1175    6.7145    0.0000 C   0  0
   24.7993    5.3684    0.0000 O   0  0
   24.1385    7.4092    0.0000 C   0  0
   24.4078    6.6286    0.0000 C   0  0  2  0  0  0
   25.0000    6.1172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  6
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
  6 23  1  0
  9 38  1  6
 13 39  1  6
 17 40  1  6
 21 41  1  6
 25 42  1  6
 29 43  1  6
 33 44  1  6
 37 45  1  6
 48 46  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 70 69  1  0
 71 70  1  0
 72 71  1  0
 73 72  1  0
 74 73  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 79  1  0
 47 65  1  0
 50 81  1  6
 54 82  1  6
 58 83  1  6
 62 84  1  6
 63 64  1  0
 67 85  1  6
 71 86  1  6
 75 87  1  6
 79 88  1  6
 37 64  1  0
 22 80  1  0
 89 92  1  0
 47 90  1  0
 46 91  1  6
 90 91  1  0
 91 92  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02050003

> <Synonyms>
LMGL02050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02050003

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@
H](C)CCC1

> <MMDid>
22818

> <Molecular_Formula>
C86H172O6

> <H_Count>
172

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1301.31539

$$$$

  SciTegic01210910592D

 88 93  0  0  0  0            999 V2000
    7.5073    7.4363    0.0000 C   0  0
    8.1103    7.0883    0.0000 C   0  0  2  0  0  0
    8.7130    7.4363    0.0000 C   0  0
    9.3161    7.0883    0.0000 C   0  0
    9.9189    7.4363    0.0000 C   0  0
   12.6334    5.8684    0.0000 C   0  0  1  0  0  0
   13.2363    6.2163    0.0000 C   0  0
   13.8393    5.8684    0.0000 C   0  0
   14.4422    6.2163    0.0000 C   0  0
   23.2369    5.5878    0.0000 C   0  0
   22.6340    5.9359    0.0000 C   0  0  2  0  0  0
   22.0310    5.5878    0.0000 C   0  0
   21.4282    5.9359    0.0000 C   0  0
   20.8254    5.5878    0.0000 C   0  0
    8.1103    6.2200    0.0000 C   0  0
   18.7132    5.0651    0.0000 C   0  0
   18.7132    5.9359    0.0000 C   0  0
   19.4670    6.3729    0.0000 C   0  0
   20.2223    5.9359    0.0000 C   0  0
   20.2223    5.0651    0.0000 C   0  0
   10.5212    6.2174    0.0000 C   0  0
   10.5218    7.0883    0.0000 C   0  0
   11.2761    7.5247    0.0000 C   0  0
   12.0311    7.0871    0.0000 C   0  0
   12.0305    6.2163    0.0000 C   0  0
   12.6334    5.0000    0.0000 C   0  0
   22.6340    6.8042    0.0000 C   0  0
   18.1102    6.2840    0.0000 C   0  0
   18.1102    7.1554    0.0000 C   0  0
   17.3556    7.5910    0.0000 C   0  0
   16.6010    7.1554    0.0000 C   0  0
   17.3556    5.8483    0.0000 C   0  0
   16.6010    6.2840    0.0000 C   0  0  1  0  0  0
   16.1246    5.9020    0.0000 C   0  0
   15.5216    6.2502    0.0000 C   0  0
   16.6010    5.4126    0.0000 C   0  0
   24.5618    5.0352    0.0000 O   0  0
   24.9577    5.6740    0.0000 C   0  0
   24.6041    6.3372    0.0000 C   0  0  1  0  0  0
   25.0000    6.9757    0.0000 C   0  0
   23.9408    5.9823    0.0000 O   0  0
    6.6131    7.0883    0.0000 O   0  0
    5.3959    9.7344    0.0000 O   0  0
    5.0000    9.0956    0.0000 C   0  0
    5.3534    8.4326    0.0000 C   0  0  1  0  0  0
    5.4553    7.4721    0.0000 C   0  0
    6.0167    8.7875    0.0000 O   0  0
   15.0452    5.8684    0.0000 C   0  0  2  0  0  0
   15.0452    5.0000    0.0000 C   0  0
    6.9142    9.5430    0.0000 C   0  0
    7.5173    9.1950    0.0000 C   0  0  2  0  0  0
    8.1201    9.5430    0.0000 C   0  0
    8.7230    9.1950    0.0000 C   0  0
    9.3259    9.5430    0.0000 C   0  0
   12.6434    8.3232    0.0000 C   0  0
   13.8491    8.3232    0.0000 C   0  0
   23.6728    7.6608    0.0000 C   0  0
   23.0699    8.0089    0.0000 C   0  0  2  0  0  0
   22.4670    7.6608    0.0000 C   0  0
   21.8641    8.0089    0.0000 C   0  0
   21.2613    7.6608    0.0000 C   0  0
   18.5462    8.3571    0.0000 C   0  0  1  0  0  0
   17.9432    8.0089    0.0000 C   0  0
   17.3405    8.3571    0.0000 C   0  0
   16.7375    8.0089    0.0000 C   0  0
   16.1344    8.3571    0.0000 C   0  0  2  0  0  0
   15.5316    8.0089    0.0000 C   0  0
   14.9287    8.3571    0.0000 C   0  0
    7.5174    8.3268    0.0000 C   0  0
   19.1491    7.1382    0.0000 C   0  0
   19.1491    8.0089    0.0000 C   0  0
   19.9029    8.4459    0.0000 C   0  0
   20.6584    8.0089    0.0000 C   0  0
   20.6584    7.1382    0.0000 C   0  0
    9.9283    8.3243    0.0000 C   0  0
    9.9289    9.1950    0.0000 C   0  0
   10.6830    9.6314    0.0000 C   0  0
   11.4382    9.1940    0.0000 C   0  0
   11.4375    8.3232    0.0000 C   0  0
   16.1344    9.2254    0.0000 C   0  0
   18.5462    9.2254    0.0000 C   0  0
   23.0699    8.8773    0.0000 C   0  0
   24.3767    8.0553    0.0000 O   0  0
   13.2462    7.9752    0.0000 C   0  0
   14.4521    7.9752    0.0000 C   0  0  2  0  0  0
   14.4521    7.1069    0.0000 C   0  0
   12.0405    7.9752    0.0000 C   0  0  1  0  0  0
   12.0778    7.3159    0.0000 C   0  0
 50 47  1  0
  1 42  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
 22  5  1  0
  6 25  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 48  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 19 14  1  0
 28 17  1  0
 41 10  1  0
 48 35  1  0
  2 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
  6 26  1  6
 11 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 33 32  1  0
 32 28  1  0
 34 33  1  0
 35 34  1  0
 33 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 83  1  0
 39 41  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  6
 42 46  1  0
 48 49  1  6
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 76 54  1  0
 87 79  1  0
 55 87  1  0
 84 55  1  0
 56 84  1  0
 85 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 73 61  1  0
 62 71  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 83 57  1  0
 85 68  1  0
 51 69  1  6
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 70 74  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 75 79  1  0
 66 80  1  6
 62 81  1  6
 58 82  1  6
 85 86  1  6
 87 88  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02050004

> <Synonyms>
LMGL02050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02050004

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)C2CCC(CCC[C@H](C)COC[C@H](CO)OC[C@@H](C)CCCC3CCC(C3)C4CCC[C@](C)(CC[C@H](C)CCC[C@H](C)C5CCC(CCC[C@H](C)COC[C@H](CO)OC[C@@H](C)CCCC6CCC(C6)[C@@H](C)CCC[C@@H](C)CC1)C5)C4)C2

> <MMDid>
22819

> <Molecular_Formula>
C82H154O6

> <H_Count>
154

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1235.17454

$$$$

  SciTegic01210910592D

114116  0  0  0  0            999 V2000
    8.8264    5.7527    0.0000 O   0  0
    9.1811    5.1358    0.0000 C   0  0  1  0  0  0
    7.4551    5.7527    0.0000 C   0  0  1  0  0  0
    8.1394    5.5554    0.0000 C   0  0
    7.0338    5.5000    0.0000 O   0  0
    8.8592    5.0000    0.0000 O   0  0
    7.7319    5.8297    0.0000 C   0  0
    9.6569    5.2535    0.0000 O   0  0
    8.4976    5.3313    0.0000 C   0  0  1  0  0  0
    7.8081    5.1358    0.0000 C   0  0
    7.7319    6.3202    0.0000 O   0  0
    6.7926    6.8197    0.0000 O   0  0
    7.1473    6.2029    0.0000 C   0  0  2  0  0  0
    5.4214    6.8197    0.0000 C   0  0  1  0  0  0
    6.1056    6.6224    0.0000 C   0  0
    5.0000    6.5671    0.0000 O   0  0
    6.8255    6.0670    0.0000 O   0  0
    5.6982    6.8968    0.0000 C   0  0
    6.4639    6.3984    0.0000 C   0  0  1  0  0  0
    5.7744    6.2029    0.0000 C   0  0
    5.6982    7.3872    0.0000 O   0  0
    5.3005    6.0759    0.0000 O   0  0
    7.3342    5.0089    0.0000 O   0  0
   10.1390    5.4394    0.0000 C   0  0
   10.3830    5.8970    0.0000 C   0  0  2  0  0  0
   10.1098    6.3379    0.0000 C   0  0
   10.3537    6.7956    0.0000 O   0  0
   10.8407    5.6520    0.0000 O   0  0
   10.9710    7.0358    0.0000 C   0  0
   11.3871    6.7956    0.0000 C   0  0
   11.8031    7.0358    0.0000 C   0  0  1  0  0  0
   12.2193    6.7956    0.0000 C   0  0
   12.6354    7.0358    0.0000 C   0  0
   13.0515    6.7956    0.0000 C   0  0
   13.4676    7.0358    0.0000 C   0  0  1  0  0  0
   13.8837    6.7956    0.0000 C   0  0
   14.2998    7.0358    0.0000 C   0  0
   14.7160    6.7956    0.0000 C   0  0
   15.1320    7.0358    0.0000 C   0  0  1  0  0  0
   15.5482    6.7956    0.0000 C   0  0
   15.9643    7.0358    0.0000 C   0  0
   16.3803    6.7956    0.0000 C   0  0
   16.7965    7.0358    0.0000 C   0  0  1  0  0  0
   17.2126    6.7956    0.0000 C   0  0
   11.3266    5.9243    0.0000 C   0  0
   11.7427    5.6840    0.0000 C   0  0
   12.1589    5.9243    0.0000 C   0  0  1  0  0  0
   12.5749    5.6840    0.0000 C   0  0
   12.9911    5.9243    0.0000 C   0  0
   13.4072    5.6840    0.0000 C   0  0
   13.8233    5.9243    0.0000 C   0  0  1  0  0  0
   14.2394    5.6840    0.0000 C   0  0
   14.6555    5.9243    0.0000 C   0  0
   15.0716    5.6840    0.0000 C   0  0
   15.4877    5.9243    0.0000 C   0  0  1  0  0  0
   15.9038    5.6840    0.0000 C   0  0
   16.3199    5.9243    0.0000 C   0  0
   16.7361    5.6840    0.0000 C   0  0
   17.1521    5.9243    0.0000 C   0  0  2  0  0  0
   11.8031    7.5264    0.0000 C   0  0
   13.4676    7.5264    0.0000 C   0  0
   15.1320    7.5264    0.0000 C   0  0
   16.7965    7.5264    0.0000 C   0  0
   12.1589    6.4149    0.0000 C   0  0
   13.8233    6.4149    0.0000 C   0  0
   15.4877    6.4149    0.0000 C   0  0
   17.1521    6.4149    0.0000 C   0  0
   24.6976    7.7447    0.0000 O   0  0
   24.9707    7.3039    0.0000 C   0  0
   24.7268    6.8462    0.0000 C   0  0  2  0  0  0
   25.0000    6.4053    0.0000 C   0  0
   24.7560    5.9477    0.0000 O   0  0
   24.2691    7.0912    0.0000 O   0  0
   24.1388    5.7074    0.0000 C   0  0
   23.7227    5.9477    0.0000 C   0  0
   23.3066    5.7074    0.0000 C   0  0  1  0  0  0
   22.8905    5.9477    0.0000 C   0  0
   22.4744    5.7074    0.0000 C   0  0
   22.0583    5.9477    0.0000 C   0  0
   21.6422    5.7074    0.0000 C   0  0  1  0  0  0
   21.2260    5.9477    0.0000 C   0  0
   20.8100    5.7074    0.0000 C   0  0
   20.3938    5.9477    0.0000 C   0  0
   19.9777    5.7074    0.0000 C   0  0  1  0  0  0
   19.5616    5.9477    0.0000 C   0  0
   19.1455    5.7074    0.0000 C   0  0
   18.7294    5.9477    0.0000 C   0  0
   18.3133    5.7074    0.0000 C   0  0  1  0  0  0
   17.8972    5.9477    0.0000 C   0  0
   17.5089    5.6852    0.0000 C   0  0
   23.7832    6.8189    0.0000 C   0  0
   23.3671    7.0592    0.0000 C   0  0
   22.9509    6.8189    0.0000 C   0  0  1  0  0  0
   22.5349    7.0592    0.0000 C   0  0
   22.1187    6.8189    0.0000 C   0  0
   21.7026    7.0592    0.0000 C   0  0
   21.2865    6.8189    0.0000 C   0  0  1  0  0  0
   20.8704    7.0592    0.0000 C   0  0
   20.4543    6.8189    0.0000 C   0  0
   20.0382    7.0592    0.0000 C   0  0
   19.6220    6.8189    0.0000 C   0  0  1  0  0  0
   19.2059    7.0592    0.0000 C   0  0
   18.7899    6.8189    0.0000 C   0  0
   18.3737    7.0592    0.0000 C   0  0
   17.9576    6.8189    0.0000 C   0  0  1  0  0  0
   17.5415    7.0592    0.0000 C   0  0
   23.3066    5.2169    0.0000 C   0  0
   21.6422    5.2169    0.0000 C   0  0
   19.9777    5.2169    0.0000 C   0  0
   18.3133    5.2169    0.0000 C   0  0
   22.9509    6.3284    0.0000 C   0  0
   21.2865    6.3284    0.0000 C   0  0
   19.6220    6.3284    0.0000 C   0  0
   17.9576    6.3284    0.0000 C   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6  9  1  0
  4  7  1  0
  2  8  1  0
  9 10  1  1
  7 11  1  0
 12 13  1  0
 13 19  1  1
 14 20  1  1
 14 15  1  0
 12 15  1  0
 14 16  1  0
 17 19  1  0
 15 18  1  0
 19 20  1  1
 18 21  1  0
 13 11  1  0
 20 22  1  0
 10 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 28 45  1  0
 31 60  1  6
 35 61  1  6
 39 62  1  6
 43 63  1  6
 47 64  1  6
 51 65  1  6
 55 66  1  6
 59 67  1  6
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 70 73  1  6
 74 72  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 86 85  1  0
 87 86  1  0
 88 87  1  0
 89 88  1  0
 92 91  1  0
 93 92  1  0
 94 93  1  0
 95 94  1  0
 96 95  1  0
 97 96  1  0
 98 97  1  0
 99 98  1  0
100 99  1  0
101100  1  0
102101  1  0
103102  1  0
104103  1  0
105104  1  0
106105  1  0
 73 91  1  0
 76107  1  6
 80108  1  6
 84109  1  6
 88110  1  6
 89 90  1  0
 93111  1  6
 97112  1  6
101113  1  6
105114  1  6
 59 90  1  0
 44106  1  0
  8 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02060005

> <Synonyms>
LMGL02060005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02060005

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)C(O)[C@@H]2O)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](
C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1

> <MMDid>
22820

> <Molecular_Formula>
C98H192O16

> <H_Count>
192

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
98

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1625.42104

$$$$

  SciTegic01210910592D

103104  0  0  0  0            999 V2000
    7.8684    7.0065    0.0000 C   0  0
    8.1497    7.5341    0.0000 C   0  0  2  0  0  0
    7.8346    8.0422    0.0000 C   0  0
    8.1160    8.5699    0.0000 O   0  0
    8.6774    7.2517    0.0000 O   0  0
    8.8274    8.8468    0.0000 C   0  0
    9.3072    8.5699    0.0000 C   0  0
    9.7868    8.8468    0.0000 C   0  0  1  0  0  0
   10.2665    8.5699    0.0000 C   0  0
   10.7462    8.8468    0.0000 C   0  0
   11.2259    8.5699    0.0000 C   0  0
   11.7055    8.8468    0.0000 C   0  0  1  0  0  0
   12.1853    8.5699    0.0000 C   0  0
   12.6650    8.8468    0.0000 C   0  0
   13.1447    8.5699    0.0000 C   0  0
   13.6243    8.8468    0.0000 C   0  0  1  0  0  0
   14.1040    8.5699    0.0000 C   0  0
   14.5837    8.8468    0.0000 C   0  0
   15.0633    8.5699    0.0000 C   0  0
   15.5431    8.8468    0.0000 C   0  0  1  0  0  0
   16.0228    8.5699    0.0000 C   0  0
    9.2375    7.5656    0.0000 C   0  0
    9.7172    7.2885    0.0000 C   0  0
   10.1968    7.5656    0.0000 C   0  0  1  0  0  0
   10.6764    7.2885    0.0000 C   0  0
   11.1562    7.5656    0.0000 C   0  0
   11.6358    7.2885    0.0000 C   0  0
   12.1155    7.5656    0.0000 C   0  0  1  0  0  0
   12.5953    7.2885    0.0000 C   0  0
   13.0750    7.5656    0.0000 C   0  0
   13.5546    7.2885    0.0000 C   0  0
   14.0344    7.5656    0.0000 C   0  0  1  0  0  0
   14.5140    7.2885    0.0000 C   0  0
   14.9936    7.5656    0.0000 C   0  0
   15.4735    7.2885    0.0000 C   0  0
   15.9531    7.5656    0.0000 C   0  0  2  0  0  0
    9.7868    9.4123    0.0000 C   0  0
   11.7055    9.4123    0.0000 C   0  0
   13.6243    9.4123    0.0000 C   0  0
   15.5431    9.4123    0.0000 C   0  0
   10.1968    8.1310    0.0000 C   0  0
   12.1155    8.1310    0.0000 C   0  0
   14.0344    8.1310    0.0000 C   0  0
   15.9531    8.1310    0.0000 C   0  0
   24.6514    9.6640    0.0000 O   0  0
   24.9663    9.1559    0.0000 C   0  0
   24.6851    8.6283    0.0000 C   0  0  2  0  0  0
   25.0000    8.1202    0.0000 C   0  0
   24.7187    7.5924    0.0000 O   0  0
   24.1573    8.9106    0.0000 O   0  0
   24.0073    7.3155    0.0000 C   0  0
   23.5276    7.5924    0.0000 C   0  0
   23.0479    7.3155    0.0000 C   0  0  1  0  0  0
   22.5682    7.5924    0.0000 C   0  0
   22.0886    7.3155    0.0000 C   0  0
   21.6088    7.5924    0.0000 C   0  0
   21.1291    7.3155    0.0000 C   0  0  1  0  0  0
   20.6495    7.5924    0.0000 C   0  0
   20.1697    7.3155    0.0000 C   0  0
   19.6900    7.5924    0.0000 C   0  0
   18.7308    7.5924    0.0000 C   0  0
   18.2510    7.3155    0.0000 C   0  0
   17.7714    7.5924    0.0000 C   0  0
   16.8119    7.5924    0.0000 C   0  0
   16.3643    7.2899    0.0000 C   0  0
   23.5971    8.5968    0.0000 C   0  0
   23.1175    8.8738    0.0000 C   0  0
   22.6378    8.5968    0.0000 C   0  0  1  0  0  0
   22.1582    8.8738    0.0000 C   0  0
   21.6785    8.5968    0.0000 C   0  0
   21.1988    8.8738    0.0000 C   0  0
   20.7192    8.5968    0.0000 C   0  0  1  0  0  0
   20.2394    8.8738    0.0000 C   0  0
   19.7597    8.5968    0.0000 C   0  0
   19.2800    8.8738    0.0000 C   0  0
   18.8004    8.5968    0.0000 C   0  0  1  0  0  0
   18.3207    8.8738    0.0000 C   0  0
   17.8410    8.5968    0.0000 C   0  0
   17.3613    8.8738    0.0000 C   0  0
   16.8816    8.5968    0.0000 C   0  0  1  0  0  0
   16.4019    8.8738    0.0000 C   0  0
   23.0479    6.7499    0.0000 C   0  0
   21.1291    6.7499    0.0000 C   0  0
   22.6378    8.0313    0.0000 C   0  0
   20.7192    8.0313    0.0000 C   0  0
   18.8004    8.0313    0.0000 C   0  0
   16.8816    8.0313    0.0000 C   0  0
    5.7198    5.9405    0.0000 C   0  0  1  0  0  0
    8.1834    6.4982    0.0000 O   0  0
    5.0000    5.8145    0.0000 O   0  0
    5.6465    5.2623    0.0000 O   0  0
    6.7523    5.3466    0.0000 C   0  0
    7.3047    6.5283    0.0000 C   0  0  1  0  0  0
    5.1222    6.5283    0.0000 C   0  0  2  0  0  0
    6.7035    5.9405    0.0000 C   0  0
    6.7523    6.5283    0.0000 O   0  0
    6.2269    6.9523    0.0000 C   0  0
    6.2297    7.6432    0.0000 O   0  0
    7.3527    5.0000    0.0000 O   0  0
   19.2104    7.3155    0.0000 C   0  0  1  0  0  0
   19.2104    6.7499    0.0000 C   0  0
   17.2917    7.3155    0.0000 C   0  0  1  0  0  0
   17.2917    6.7499    0.0000 C   0  0
 89  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  6
  6  4  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
  5 22  1  0
  8 37  1  6
 12 38  1  6
 16 39  1  6
 20 40  1  6
 24 41  1  6
 28 42  1  6
 32 43  1  6
 36 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  6
 51 49  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
100 60  1  0
 61100  1  0
 62 61  1  0
 63 62  1  0
102 63  1  0
 64102  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 70 69  1  0
 71 70  1  0
 72 71  1  0
 73 72  1  0
 74 73  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  0
 50 66  1  0
 53 82  1  6
 57 83  1  6
 64 65  1  0
 68 84  1  6
 72 85  1  6
 76 86  1  6
 80 87  1  6
 36 65  1  0
 21 81  1  0
 88 95  1  1
 94 88  1  1
 93 95  1  1
 89 93  1  0
 90 94  1  0
 88 91  1  0
 92 95  1  0
 93 97  1  0
 94 97  1  0
 95 96  1  0
 97 98  1  0
 92 99  1  0
100101  1  6
102103  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02060006

> <Synonyms>
LMGL02060006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02060006

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO[C@@H]2C(O)[C@@H](O)[C@H](O)C2(O)CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H
](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1

> <MMDid>
22821

> <Molecular_Formula>
C92H182O11

> <H_Count>
182

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
92

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1463.368215

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
   12.1493    7.7761    0.0000 C   0  0
   12.8641    7.3634    0.0000 C   0  0
   13.5791    7.7761    0.0000 C   0  0
   14.2940    7.3634    0.0000 C   0  0
   15.0089    7.7761    0.0000 C   0  0
   18.5679    7.3634    0.0000 O   0  0
   17.8569    7.7739    0.0000 C   0  0
   16.4349    7.7726    0.0000 C   0  0
   15.7239    7.3634    0.0000 O   0  0
   17.1458    7.3634    0.0000 C   0  0  1  0  0  0
   10.3006    5.4142    0.0000 C   0  0
    9.5859    6.6525    0.0000 C   0  0
    8.8683    6.2397    0.0000 C   0  0
    8.8683    5.4142    0.0000 C   0  0
    9.5859    5.0000    0.0000 C   0  0
    8.0428    6.2397    0.0000 C   0  0
    8.0428    5.4142    0.0000 C   0  0
    7.2173    6.2397    0.0000 C   0  0
    7.2173    5.4142    0.0000 C   0  0
    6.3917    6.2397    0.0000 C   0  0
    6.3917    5.4142    0.0000 C   0  0
   10.3006    6.2397    0.0000 C   0  0
   11.0155    6.6525    0.0000 C   0  0
   11.7304    6.2397    0.0000 C   0  0
   12.4454    6.6525    0.0000 C   0  0
   13.1603    6.2397    0.0000 C   0  0
   13.8752    6.6525    0.0000 C   0  0
   14.5902    6.2397    0.0000 C   0  0
   15.3050    6.6525    0.0000 C   0  0
   16.0200    6.2397    0.0000 C   0  0
   16.7349    6.6525    0.0000 O   0  0
   10.7194    7.7761    0.0000 C   0  0
   11.4343    7.3634    0.0000 C   0  0
   15.0089    8.6006    0.0000 O   0  0
   10.0045    7.3634    0.0000 C   0  0
    9.2895    7.7761    0.0000 C   0  0
    8.5746    7.3634    0.0000 C   0  0
    7.8597    7.7761    0.0000 C   0  0
    7.1448    7.3634    0.0000 C   0  0
    6.4298    7.7761    0.0000 C   0  0
    5.7149    7.3634    0.0000 C   0  0
    5.0000    7.7761    0.0000 C   0  0
    5.7149    6.5389    0.0000 C   0  0
  1 33  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  9  5  1  0
  6  7  1  0
 10  8  1  0
  7 10  1  0
  8  9  1  0
 10 31  1  6
 11 22  1  0
 22 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 13 16  1  0
 16 17  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 33 32  1  0
  5 34  2  0
 35 32  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 41 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02070004

> <Synonyms>
LMGL02070004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02070004

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22822

> <Molecular_Formula>
C39H70O4

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.52741

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
   19.2821    7.3634    0.0000 O   0  0
   18.5710    7.7739    0.0000 C   0  0
   17.1490    7.7726    0.0000 C   0  0
   17.8599    7.3634    0.0000 C   0  0  1  0  0  0
   11.0146    5.4142    0.0000 C   0  0
   10.3000    6.6525    0.0000 C   0  0
    9.5824    6.2398    0.0000 C   0  0
    9.5824    5.4142    0.0000 C   0  0
   10.3000    5.0000    0.0000 C   0  0
    8.7568    6.2398    0.0000 C   0  0
    8.7568    5.4142    0.0000 C   0  0
    7.9313    6.2398    0.0000 C   0  0
    7.9313    5.4142    0.0000 C   0  0
    7.1058    6.2398    0.0000 C   0  0
    7.1058    5.4142    0.0000 C   0  0
   11.0146    6.2398    0.0000 C   0  0
   11.7296    6.6525    0.0000 C   0  0
   12.4445    6.2398    0.0000 C   0  0
   13.1594    6.6525    0.0000 C   0  0
   13.8744    6.2398    0.0000 C   0  0
   14.5893    6.6525    0.0000 C   0  0
   15.3042    6.2398    0.0000 C   0  0
   16.0191    6.6525    0.0000 C   0  0
   16.7341    6.2398    0.0000 C   0  0
   17.4490    6.6525    0.0000 O   0  0
   12.8633    7.7762    0.0000 C   0  0
   13.5782    7.3634    0.0000 C   0  0
   14.2932    7.7762    0.0000 C   0  0
   15.0081    7.3634    0.0000 C   0  0
   15.7230    7.7762    0.0000 C   0  0
   16.4380    7.3634    0.0000 O   0  0
   11.4334    7.7762    0.0000 C   0  0
   12.1484    7.3634    0.0000 C   0  0
   15.7230    8.6007    0.0000 O   0  0
   10.7185    7.3635    0.0000 C   0  0
   10.0036    7.7762    0.0000 C   0  0
    9.2887    7.3635    0.0000 C   0  0
    8.5737    7.7762    0.0000 C   0  0
    7.8588    7.3635    0.0000 C   0  0
    7.1439    7.7762    0.0000 C   0  0
    6.4289    7.3635    0.0000 C   0  0
    5.7140    7.7762    0.0000 C   0  0
    5.0000    7.3639    0.0000 C   0  0
    9.2887    6.5390    0.0000 C   0  0
  1  2  1  0
  4  3  1  0
  2  4  1  0
  3 31  1  0
  4 25  1  6
  5 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 33  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 33 32  1  0
 30 34  2  0
 35 32  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 42 43  1  0
 37 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02070005

> <Synonyms>
LMGL02070005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02070005

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22823

> <Molecular_Formula>
C40H72O4

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.54306

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
   18.5681    7.3634    0.0000 O   0  0
   17.8570    7.7739    0.0000 C   0  0
   16.4350    7.7726    0.0000 C   0  0
   17.1459    7.3634    0.0000 C   0  0  1  0  0  0
   10.3006    5.4142    0.0000 C   0  0
    9.5860    6.6525    0.0000 C   0  0
    8.8683    6.2398    0.0000 C   0  0
    8.8683    5.4142    0.0000 C   0  0
    9.5860    5.0000    0.0000 C   0  0
    8.0428    6.2398    0.0000 C   0  0
    8.0428    5.4142    0.0000 C   0  0
    7.2173    6.2398    0.0000 C   0  0
    7.2173    5.4142    0.0000 C   0  0
    6.3917    6.2398    0.0000 C   0  0
    6.3917    5.4142    0.0000 C   0  0
   10.3006    6.2398    0.0000 C   0  0
   11.0155    6.6525    0.0000 C   0  0
   11.7305    6.2398    0.0000 C   0  0
   12.4454    6.6525    0.0000 C   0  0
   13.1604    6.2398    0.0000 C   0  0
   13.8753    6.6525    0.0000 C   0  0
   14.5903    6.2398    0.0000 C   0  0
   15.3052    6.6525    0.0000 C   0  0
   16.0201    6.2398    0.0000 C   0  0
   16.7351    6.6525    0.0000 O   0  0
   12.1493    7.7762    0.0000 C   0  0
   12.8642    7.3634    0.0000 C   0  0
   13.5792    7.7762    0.0000 C   0  0
   14.2941    7.3634    0.0000 C   0  0
   15.0090    7.7762    0.0000 C   0  0
   15.7240    7.3634    0.0000 O   0  0
   10.7194    7.7762    0.0000 C   0  0
   11.4344    7.3634    0.0000 C   0  0
   15.0090    8.6007    0.0000 O   0  0
   10.0045    7.3634    0.0000 C   0  0
    9.2896    7.7762    0.0000 C   0  0
    8.5747    7.3634    0.0000 C   0  0
    7.8597    7.7762    0.0000 C   0  0
    7.1448    7.3634    0.0000 C   0  0
    6.4299    7.7762    0.0000 C   0  0
    5.7149    7.3634    0.0000 C   0  0
    5.0000    7.7762    0.0000 C   0  0
    5.7149    6.5390    0.0000 C   0  0
    9.2896    8.6007    0.0000 C   0  0
  1  2  1  0
  4  3  1  0
  2  4  1  0
  3 31  1  0
  4 25  1  6
  5 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 33  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 33 32  1  0
 30 34  2  0
 35 32  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 41 43  1  0
 36 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02070006

> <Synonyms>
LMGL02070006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02070006

> <Canonical_Smiles>
CC(C)CCCCC(C)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
22824

> <Molecular_Formula>
C40H72O4

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.54306

$$$$

  SciTegic01210910592D

 45 53  0  0  0  0            999 V2000
   10.7569    7.7759    0.0000 C   0  0
   11.4717    7.3631    0.0000 C   0  0
   12.1866    7.7759    0.0000 C   0  0
   12.9015    7.3631    0.0000 C   0  0
   13.6163    7.7759    0.0000 C   0  0
   17.1749    7.3631    0.0000 O   0  0
   16.4640    7.7736    0.0000 C   0  0
   15.0421    7.7723    0.0000 C   0  0
   14.3312    7.3631    0.0000 O   0  0
   15.7529    7.3631    0.0000 C   0  0  1  0  0  0
    8.9084    5.4142    0.0000 C   0  0
    8.1938    6.6523    0.0000 C   0  0
    7.4763    6.2396    0.0000 C   0  0
    7.4763    5.4142    0.0000 C   0  0
    8.1938    5.0000    0.0000 C   0  0
    6.6509    6.2396    0.0000 C   0  0
    6.6509    5.4142    0.0000 C   0  0
    5.8254    6.2396    0.0000 C   0  0
    5.8254    5.4142    0.0000 C   0  0
    5.0000    6.2396    0.0000 C   0  0
    5.0000    5.4142    0.0000 C   0  0
    8.9084    6.2396    0.0000 C   0  0
    9.6233    6.6523    0.0000 C   0  0
   10.3381    6.2396    0.0000 C   0  0
   11.0530    6.6523    0.0000 C   0  0
   11.7679    6.2396    0.0000 C   0  0
   12.4827    6.6523    0.0000 C   0  0
   13.1976    6.2396    0.0000 C   0  0
   13.9124    6.6523    0.0000 C   0  0
   14.6272    6.2396    0.0000 C   0  0
   15.3421    6.6523    0.0000 O   0  0
   13.6163    8.6003    0.0000 O   0  0
    5.2000    8.6013    0.0000 C   0  0
    6.0254    8.6013    0.0000 C   0  0
    6.0254    7.7759    0.0000 C   0  0
    6.8509    8.6013    0.0000 C   0  0
    6.8509    7.7759    0.0000 C   0  0
    7.6763    8.6013    0.0000 C   0  0
    7.6763    7.7759    0.0000 C   0  0
    8.5017    8.6013    0.0000 C   0  0
    8.5017    7.7759    0.0000 C   0  0
    9.3272    8.6013    0.0000 C   0  0
    5.2000    7.7759    0.0000 C   0  0
    9.3272    7.7759    0.0000 C   0  0
   10.0420    7.3631    0.0000 C   0  0
  1 45  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  9  5  1  0
  6  7  1  0
 10  8  1  0
  7 10  1  0
  8  9  1  0
 10 31  1  6
 11 22  1  0
 22 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 13 16  1  0
 16 17  1  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
  5 32  2  0
 43 33  1  0
 33 34  1  0
 34 35  1  0
 35 43  1  0
 34 36  1  0
 36 37  1  0
 37 35  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 40 42  1  0
 42 44  1  0
 44 41  1  0
 45 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02070007

> <Synonyms>
LMGL02070007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02070007

> <Canonical_Smiles>
OC[C@@H](COC(=O)CCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
22825

> <Molecular_Formula>
C41H64O4

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.48046

$$$$

  SciTegic01210910592D

 47 55  0  0  0  0            999 V2000
   18.4043    7.3631    0.0000 O   0  0
   17.6934    7.7736    0.0000 C   0  0
   16.2716    7.7723    0.0000 C   0  0
   16.9824    7.3631    0.0000 C   0  0  1  0  0  0
   10.1381    5.4142    0.0000 C   0  0
    9.4234    6.6523    0.0000 C   0  0
    8.7060    6.2396    0.0000 C   0  0
    8.7060    5.4142    0.0000 C   0  0
    9.4234    5.0000    0.0000 C   0  0
    7.8806    6.2396    0.0000 C   0  0
    7.8806    5.4142    0.0000 C   0  0
    7.0551    6.2396    0.0000 C   0  0
    7.0551    5.4142    0.0000 C   0  0
    6.2297    6.2396    0.0000 C   0  0
    6.2297    5.4142    0.0000 C   0  0
   10.1381    6.2396    0.0000 C   0  0
   10.8529    6.6523    0.0000 C   0  0
   11.5677    6.2396    0.0000 C   0  0
   12.2825    6.6523    0.0000 C   0  0
   12.9974    6.2396    0.0000 C   0  0
   13.7122    6.6523    0.0000 C   0  0
   14.4270    6.2396    0.0000 C   0  0
   15.1419    6.6523    0.0000 C   0  0
   15.8568    6.2396    0.0000 C   0  0
   16.5716    6.6523    0.0000 O   0  0
   13.4162    7.7759    0.0000 C   0  0
   14.1310    7.3631    0.0000 C   0  0
   14.8458    7.7759    0.0000 C   0  0
   15.5606    7.3631    0.0000 O   0  0
   14.8458    8.6002    0.0000 O   0  0
   10.5568    7.7759    0.0000 C   0  0
   11.2717    7.3631    0.0000 C   0  0
   11.9865    7.7759    0.0000 C   0  0
   12.7013    7.3631    0.0000 C   0  0
    5.0000    8.6013    0.0000 C   0  0
    5.8255    8.6013    0.0000 C   0  0
    5.8255    7.7759    0.0000 C   0  0
    6.6509    8.6013    0.0000 C   0  0
    6.6509    7.7759    0.0000 C   0  0
    7.4763    8.6013    0.0000 C   0  0
    7.4763    7.7759    0.0000 C   0  0
    8.3017    8.6013    0.0000 C   0  0
    8.3017    7.7759    0.0000 C   0  0
    9.1271    8.6013    0.0000 C   0  0
    5.0000    7.7759    0.0000 C   0  0
    9.1271    7.7759    0.0000 C   0  0
    9.8419    7.3631    0.0000 C   0  0
  1  2  1  0
  4  3  1  0
  2  4  1  0
  3 29  1  0
  4 25  1  6
  5 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 34  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 28 30  2  0
 31 47  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 45 35  1  0
 35 36  1  0
 36 37  1  0
 37 45  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 40 42  1  0
 42 43  1  0
 43 41  1  0
 42 44  1  0
 44 46  1  0
 46 43  1  0
 47 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02070008

> <Synonyms>
LMGL02070008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02070008

> <Canonical_Smiles>
OC[C@@H](COC(=O)CCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
22826

> <Molecular_Formula>
C43H68O4

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.51176

$$$$

  SciTegic01210910592D

 47 54  0  0  0  0            999 V2000
   18.1840    7.3628    0.0000 O   0  0
   17.4732    7.7733    0.0000 C   0  0
   16.0515    7.7719    0.0000 C   0  0
   16.7622    7.3628    0.0000 C   0  0  1  0  0  0
    9.9187    5.4141    0.0000 C   0  0
    9.2042    6.6521    0.0000 C   0  0
    8.4867    6.2394    0.0000 C   0  0
    8.4867    5.4141    0.0000 C   0  0
    9.2042    5.0000    0.0000 C   0  0
    7.6614    6.2394    0.0000 C   0  0
    7.6614    5.4141    0.0000 C   0  0
    6.8361    6.2394    0.0000 C   0  0
    6.8361    5.4141    0.0000 C   0  0
    6.0108    6.2394    0.0000 C   0  0
    6.0108    5.4141    0.0000 C   0  0
    9.9187    6.2394    0.0000 C   0  0
   10.6334    6.6521    0.0000 C   0  0
   11.3482    6.2394    0.0000 C   0  0
   12.0629    6.6521    0.0000 C   0  0
   12.7777    6.2394    0.0000 C   0  0
   13.4924    6.6521    0.0000 C   0  0
   14.2072    6.2394    0.0000 C   0  0
   14.9219    6.6521    0.0000 C   0  0
   15.6367    6.2394    0.0000 C   0  0
   16.3515    6.6521    0.0000 O   0  0
   13.1964    7.7755    0.0000 C   0  0
   13.9112    7.3628    0.0000 C   0  0
   14.6259    7.7755    0.0000 C   0  0
   15.3407    7.3628    0.0000 O   0  0
   14.6259    8.5998    0.0000 O   0  0
    8.1934    9.0135    0.0000 C   0  0
    7.4760    8.6009    0.0000 C   0  0
    7.4760    7.7755    0.0000 C   0  0
    8.1934    7.3614    0.0000 C   0  0
    6.6506    8.6009    0.0000 C   0  0
    6.6506    7.7755    0.0000 C   0  0
    5.8253    8.6009    0.0000 C   0  0
    5.8253    7.7755    0.0000 C   0  0
    5.0000    8.6009    0.0000 C   0  0
    5.0000    7.7755    0.0000 C   0  0
    8.9079    8.6009    0.0000 C   0  0
   12.4816    7.3629    0.0000 C   0  0
   11.7669    7.7755    0.0000 C   0  0
   11.0521    7.3629    0.0000 C   0  0
   10.3374    7.7755    0.0000 C   0  0
    9.6226    7.3629    0.0000 C   0  0
    8.9079    7.7755    0.0000 C   0  0
  1  2  1  0
  4  3  1  0
  2  4  1  0
  3 29  1  0
  4 25  1  6
  5 16  1  0
 16  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 28 30  2  0
 47 41  1  0
 41 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 47 34  1  0
 32 35  1  0
 35 36  1  0
 33 36  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 42 26  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL02070009

> <Synonyms>
LMGL02070009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL02070009

> <Canonical_Smiles>
OC[C@@H](COC(=O)CCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
22827

> <Molecular_Formula>
C43H70O4

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.52741

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.5952    7.3547    0.0000 C   0  0
   17.8836    6.9451    0.0000 C   0  0  1  0  0  0
   17.1722    7.3547    0.0000 C   0  0
   16.4606    6.9451    0.0000 O   0  0
   15.7493    7.3547    0.0000 C   0  0
   15.7493    8.1770    0.0000 O   0  0
   17.4724    6.2336    0.0000 O   0  0
   16.7610    5.8225    0.0000 C   0  0
   16.7610    5.0000    0.0000 O   0  0
   16.0496    6.2336    0.0000 C   0  0
   15.0379    6.9451    0.0000 C   0  0
   18.5952    8.1763    0.0000 O   0  0
   19.1760    8.7573    0.0000 C   0  0
   19.1760    9.5788    0.0000 C   0  0
   19.8876    8.3464    0.0000 O   0  0
   15.3327    5.8225    0.0000 C   0  0
   14.6157    6.2336    0.0000 C   0  0
   13.8987    5.8225    0.0000 C   0  0
   13.1817    6.2336    0.0000 C   0  0
   12.4647    5.8225    0.0000 C   0  0
   11.7477    6.2336    0.0000 C   0  0
   11.0307    5.8225    0.0000 C   0  0
   10.3137    6.2336    0.0000 C   0  0
    9.5968    5.8225    0.0000 C   0  0
    8.8798    6.2336    0.0000 C   0  0
    8.1628    5.8225    0.0000 C   0  0
    7.4458    6.2336    0.0000 C   0  0
    6.7288    5.8225    0.0000 C   0  0
    6.0118    6.2336    0.0000 C   0  0
   14.3210    7.3547    0.0000 C   0  0
   13.6040    6.9451    0.0000 C   0  0
   12.8870    7.3547    0.0000 C   0  0
   12.1700    6.9451    0.0000 C   0  0
   11.4530    7.3547    0.0000 C   0  0
   10.7360    6.9451    0.0000 C   0  0
   10.0190    7.3547    0.0000 C   0  0
    9.3020    6.9451    0.0000 C   0  0
    8.5850    7.3547    0.0000 C   0  0
    7.8680    6.9451    0.0000 C   0  0
    7.1510    7.3547    0.0000 C   0  0
    6.4340    6.9451    0.0000 C   0  0
    5.7170    7.3547    0.0000 C   0  0
    5.0000    6.9451    0.0000 C   0  0
   18.4596    9.9896    0.0000 C   0  0
   17.7426    9.5789    0.0000 C   0  0
   17.0256    9.9896    0.0000 C   0  0
   16.3086    9.5789    0.0000 C   0  0
   15.5916    9.9896    0.0000 C   0  0
   14.8747    9.5789    0.0000 C   0  0
   14.1577    9.9896    0.0000 C   0  0
   13.4407    9.5789    0.0000 C   0  0
   12.7237    9.9896    0.0000 C   0  0
   12.0067    9.5789    0.0000 C   0  0
   11.2897    9.9896    0.0000 C   0  0
   10.5727    9.5789    0.0000 C   0  0
    9.8557    9.9896    0.0000 C   0  0
    9.1387    9.5789    0.0000 C   0  0
    8.4217    9.9896    0.0000 C   0  0
    7.7047    9.5789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010005

> <Synonyms>
LMGL03010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22828

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   17.2026    7.2327    0.0000 C   0  0
   16.5279    6.8443    0.0000 C   0  0  1  0  0  0
   15.8534    7.2327    0.0000 C   0  0
   15.1788    6.8443    0.0000 O   0  0
   14.5041    7.2327    0.0000 C   0  0
   14.5041    8.0124    0.0000 O   0  0
   16.1380    6.1697    0.0000 O   0  0
   15.4635    5.7800    0.0000 C   0  0
   15.4635    5.0000    0.0000 O   0  0
    5.3797    9.4821    0.0000 C   0  0
    6.1502    9.9269    0.0000 C   0  0
    6.9208    9.4821    0.0000 C   0  0
    7.6913    9.9269    0.0000 C   0  0
    8.4618    9.4821    0.0000 C   0  0
    9.2323    9.9269    0.0000 C   0  0
   10.0028    9.4821    0.0000 C   0  0
   10.7733    9.9269    0.0000 C   0  0
   11.5438    9.4821    0.0000 C   0  0
   12.3144    9.9269    0.0000 C   0  0
   13.0850    9.4821    0.0000 C   0  0
   13.8555    9.9269    0.0000 C   0  0
   14.6260    9.4821    0.0000 C   0  0
   15.3965    9.9269    0.0000 C   0  0
   16.1670    9.4821    0.0000 C   0  0
   16.9375    9.9269    0.0000 C   0  0
   13.8100    6.8319    0.0000 C   0  0
   13.1158    7.2327    0.0000 C   0  0
   12.4218    6.8319    0.0000 C   0  0
   11.7276    7.2327    0.0000 C   0  0
   11.0334    6.8319    0.0000 C   0  0
   10.3393    7.2327    0.0000 C   0  0
    9.6452    6.8319    0.0000 C   0  0
    8.9510    7.2327    0.0000 C   0  0
    8.2569    6.8319    0.0000 C   0  0
    7.5627    7.2327    0.0000 C   0  0
    6.8685    6.8319    0.0000 C   0  0
   14.7659    6.1826    0.0000 C   0  0
   14.0683    5.7800    0.0000 C   0  0
   13.3707    6.1826    0.0000 C   0  0
   12.6733    5.7800    0.0000 C   0  0
   11.9757    6.1826    0.0000 C   0  0
   11.2781    5.7800    0.0000 C   0  0
   10.5805    6.1826    0.0000 C   0  0
    9.8829    5.7800    0.0000 C   0  0
    9.1854    6.1826    0.0000 C   0  0
    8.4879    5.7800    0.0000 C   0  0
    7.7903    6.1826    0.0000 C   0  0
    7.0927    5.7800    0.0000 C   0  0
    6.3952    6.1826    0.0000 C   0  0
    5.6976    5.7800    0.0000 C   0  0
    5.0000    6.1826    0.0000 C   0  0
   17.2026    8.0117    0.0000 O   0  0
   17.7535    8.5626    0.0000 C   0  0
   17.7535    9.3416    0.0000 C   0  0
   18.4282    8.1730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  1  0
  8  9  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26  5  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37  8  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
  1 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 25 54  1  0
  2  7  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010007

> <Synonyms>
LMGL03010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22829

> <Molecular_Formula>
C49H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.70504

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.5955    7.3548    0.0000 C   0  0
   17.8839    6.9451    0.0000 C   0  0  1  0  0  0
   17.1726    7.3548    0.0000 C   0  0
   16.4609    6.9451    0.0000 O   0  0
   15.7496    7.3548    0.0000 C   0  0
   15.7496    8.1771    0.0000 O   0  0
   17.4727    6.2337    0.0000 O   0  0
   16.7613    5.8225    0.0000 C   0  0
   16.7613    5.0000    0.0000 O   0  0
   16.0499    6.2337    0.0000 C   0  0
   15.0381    6.9451    0.0000 C   0  0
   18.5955    8.1764    0.0000 O   0  0
   19.1764    8.7574    0.0000 C   0  0
   19.1764    9.5789    0.0000 C   0  0
   19.8880    8.3465    0.0000 O   0  0
   15.3330    5.8225    0.0000 C   0  0
   14.6160    6.2337    0.0000 C   0  0
   13.8990    5.8225    0.0000 C   0  0
   13.1820    6.2337    0.0000 C   0  0
   12.4649    5.8225    0.0000 C   0  0
   11.7479    6.2337    0.0000 C   0  0
   11.0309    5.8225    0.0000 C   0  0
   10.3139    6.2337    0.0000 C   0  0
    9.5969    5.8225    0.0000 C   0  0
    8.8799    6.2337    0.0000 C   0  0
    8.1628    5.8225    0.0000 C   0  0
    7.4458    6.2337    0.0000 C   0  0
    6.7288    5.8225    0.0000 C   0  0
    6.0118    6.2337    0.0000 C   0  0
   14.3212    7.3548    0.0000 C   0  0
   13.6042    6.9451    0.0000 C   0  0
   12.8872    7.3548    0.0000 C   0  0
   12.1702    6.9451    0.0000 C   0  0
   11.4532    7.3548    0.0000 C   0  0
   10.7361    6.9451    0.0000 C   0  0
   10.0191    7.3548    0.0000 C   0  0
    9.3021    6.9451    0.0000 C   0  0
    8.5851    7.3548    0.0000 C   0  0
    7.8681    6.9451    0.0000 C   0  0
    7.1511    7.3548    0.0000 C   0  0
    6.4340    6.9451    0.0000 C   0  0
    5.7170    7.3548    0.0000 C   0  0
    5.0000    6.9451    0.0000 C   0  0
   18.4600    9.9897    0.0000 C   0  0
   17.7430    9.5790    0.0000 C   0  0
   17.0260    9.9897    0.0000 C   0  0
   16.3089    9.5790    0.0000 C   0  0
   15.5919    9.9897    0.0000 C   0  0
   14.8749    9.5790    0.0000 C   0  0
   14.1579    9.9897    0.0000 C   0  0
   13.4409    9.5790    0.0000 C   0  0
   12.7239    9.9897    0.0000 C   0  0
   12.0068    9.5790    0.0000 C   0  0
   11.2898    9.9897    0.0000 C   0  0
   10.5728    9.5790    0.0000 C   0  0
    9.8558    9.9897    0.0000 C   0  0
    9.1388    9.5790    0.0000 C   0  0
    8.4218    9.9897    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010019

> <Synonyms>
LMGL03010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010019

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22830

> <Molecular_Formula>
C52H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.75199

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6267    7.3602    0.0000 C   0  0
   17.9135    6.9496    0.0000 C   0  0  1  0  0  0
   17.2005    7.3602    0.0000 C   0  0
   16.4872    6.9496    0.0000 O   0  0
   15.7742    7.3602    0.0000 C   0  0
   15.7742    8.1844    0.0000 O   0  0
   17.5013    6.2365    0.0000 O   0  0
   16.7883    5.8244    0.0000 C   0  0
   16.7883    5.0000    0.0000 O   0  0
   16.0753    6.2365    0.0000 C   0  0
   15.0612    6.9496    0.0000 C   0  0
   18.6267    8.1837    0.0000 O   0  0
   19.2089    8.7660    0.0000 C   0  0
   19.2089    9.5895    0.0000 C   0  0
   19.9221    8.3542    0.0000 O   0  0
   15.3567    5.8244    0.0000 C   0  0
   14.6381    6.2365    0.0000 C   0  0
   13.9194    5.8244    0.0000 C   0  0
   13.2007    6.2365    0.0000 C   0  0
   12.4821    5.8244    0.0000 C   0  0
   11.7634    6.2365    0.0000 C   0  0
   11.0447    5.8244    0.0000 C   0  0
   10.3261    5.8244    0.0000 C   0  0
    9.6074    6.2365    0.0000 C   0  0
    8.8888    5.8244    0.0000 C   0  0
    8.1701    6.2365    0.0000 C   0  0
    7.4514    5.8244    0.0000 C   0  0
    6.7328    6.2365    0.0000 C   0  0
    6.0141    5.8244    0.0000 C   0  0
   14.3426    7.3602    0.0000 C   0  0
   13.6239    6.9496    0.0000 C   0  0
   12.9053    7.3602    0.0000 C   0  0
   12.1866    6.9496    0.0000 C   0  0
   11.4680    7.3602    0.0000 C   0  0
   10.7493    6.9496    0.0000 C   0  0
   10.0306    7.3602    0.0000 C   0  0
    9.3120    6.9496    0.0000 C   0  0
    8.5933    7.3602    0.0000 C   0  0
    7.8746    6.9496    0.0000 C   0  0
    7.1560    7.3602    0.0000 C   0  0
    6.4373    6.9496    0.0000 C   0  0
    5.7187    7.3602    0.0000 C   0  0
    5.0000    6.9496    0.0000 C   0  0
   18.4909   10.0012    0.0000 C   0  0
   17.7722    9.5896    0.0000 C   0  0
   17.0536   10.0012    0.0000 C   0  0
   16.3349    9.5896    0.0000 C   0  0
   15.6162   10.0012    0.0000 C   0  0
   14.8976    9.5896    0.0000 C   0  0
   14.1789   10.0012    0.0000 C   0  0
   13.4602    9.5896    0.0000 C   0  0
   12.7416   10.0012    0.0000 C   0  0
   12.0229    9.5896    0.0000 C   0  0
   11.3043   10.0012    0.0000 C   0  0
   10.5856    9.5896    0.0000 C   0  0
    9.8669   10.0012    0.0000 C   0  0
    9.1483    9.5896    0.0000 C   0  0
    8.4296   10.0012    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010021

> <Synonyms>
LMGL03010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010021

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22831

> <Molecular_Formula>
C52H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.73634

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6267    7.3602    0.0000 C   0  0
   17.9134    6.9496    0.0000 C   0  0  1  0  0  0
   17.2004    7.3602    0.0000 C   0  0
   16.4872    6.9496    0.0000 O   0  0
   15.7742    7.3602    0.0000 C   0  0
   15.7742    8.1844    0.0000 O   0  0
   17.5013    6.2365    0.0000 O   0  0
   16.7882    5.8244    0.0000 C   0  0
   16.7882    5.0000    0.0000 O   0  0
   16.0752    6.2365    0.0000 C   0  0
   15.0611    6.9496    0.0000 C   0  0
   18.6267    8.1837    0.0000 O   0  0
   19.2089    8.7660    0.0000 C   0  0
   19.2089    9.5894    0.0000 C   0  0
   19.9220    8.3541    0.0000 O   0  0
   15.3567    5.8244    0.0000 C   0  0
   14.6380    6.2365    0.0000 C   0  0
   13.9193    5.8244    0.0000 C   0  0
   13.2007    6.2365    0.0000 C   0  0
   12.4820    5.8244    0.0000 C   0  0
   11.7634    6.2365    0.0000 C   0  0
   11.0447    5.8244    0.0000 C   0  0
   10.3261    6.2365    0.0000 C   0  0
    9.6074    5.8244    0.0000 C   0  0
    8.8887    6.2365    0.0000 C   0  0
    8.1701    5.8244    0.0000 C   0  0
    7.4514    6.2365    0.0000 C   0  0
    6.7328    5.8244    0.0000 C   0  0
    6.0141    6.2365    0.0000 C   0  0
   14.3426    7.3602    0.0000 C   0  0
   13.6239    6.9496    0.0000 C   0  0
   12.9052    7.3602    0.0000 C   0  0
   12.1866    6.9496    0.0000 C   0  0
   11.4679    7.3602    0.0000 C   0  0
   10.7493    6.9496    0.0000 C   0  0
   10.0306    7.3602    0.0000 C   0  0
    9.3119    6.9496    0.0000 C   0  0
    8.5933    7.3602    0.0000 C   0  0
    7.8746    6.9496    0.0000 C   0  0
    7.1560    7.3602    0.0000 C   0  0
    6.4373    6.9496    0.0000 C   0  0
    5.7187    7.3602    0.0000 C   0  0
    5.0000    6.9496    0.0000 C   0  0
   18.4908   10.0012    0.0000 C   0  0
   17.7722    9.5895    0.0000 C   0  0
   17.0535   10.0012    0.0000 C   0  0
   16.3348    9.5895    0.0000 C   0  0
   15.6162   10.0012    0.0000 C   0  0
   14.8975    9.5895    0.0000 C   0  0
   14.1789   10.0012    0.0000 C   0  0
   13.4602   10.0012    0.0000 C   0  0
   12.7415    9.5895    0.0000 C   0  0
   12.0229   10.0012    0.0000 C   0  0
   11.3042    9.5895    0.0000 C   0  0
   10.5856   10.0012    0.0000 C   0  0
    9.8669    9.5895    0.0000 C   0  0
    9.1483   10.0012    0.0000 C   0  0
    8.4296    9.5895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010022

> <Synonyms>
LMGL03010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010022

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22832

> <Molecular_Formula>
C52H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.5951    7.3547    0.0000 C   0  0
   17.8835    6.9450    0.0000 C   0  0  1  0  0  0
   17.1722    7.3547    0.0000 C   0  0
   16.4606    6.9450    0.0000 O   0  0
   15.7492    7.3547    0.0000 C   0  0
   15.7492    8.1770    0.0000 O   0  0
   17.4723    6.2336    0.0000 O   0  0
   16.7609    5.8225    0.0000 C   0  0
   16.7609    5.0000    0.0000 O   0  0
   16.0496    6.2336    0.0000 C   0  0
   15.0378    6.9450    0.0000 C   0  0
   18.5951    8.1763    0.0000 O   0  0
   19.1760    8.7572    0.0000 C   0  0
   19.1760    9.5788    0.0000 C   0  0
   19.8875    8.3464    0.0000 O   0  0
   15.3327    5.8225    0.0000 C   0  0
   14.6157    6.2336    0.0000 C   0  0
   13.8987    5.8225    0.0000 C   0  0
   13.1817    6.2336    0.0000 C   0  0
   12.4647    5.8225    0.0000 C   0  0
   11.7477    6.2336    0.0000 C   0  0
   11.0307    5.8225    0.0000 C   0  0
   10.3137    6.2336    0.0000 C   0  0
    9.5967    5.8225    0.0000 C   0  0
    8.8797    6.2336    0.0000 C   0  0
    8.1627    5.8225    0.0000 C   0  0
    7.4457    6.2336    0.0000 C   0  0
    6.7288    5.8225    0.0000 C   0  0
    6.0118    6.2336    0.0000 C   0  0
    5.2948    5.8225    0.0000 C   0  0
   14.3209    7.3547    0.0000 C   0  0
   13.6039    6.9450    0.0000 C   0  0
   12.8869    7.3547    0.0000 C   0  0
   12.1699    6.9450    0.0000 C   0  0
   11.4529    7.3547    0.0000 C   0  0
   10.7360    6.9450    0.0000 C   0  0
   10.0190    7.3547    0.0000 C   0  0
    9.3020    6.9450    0.0000 C   0  0
    8.5850    7.3547    0.0000 C   0  0
    7.8680    6.9450    0.0000 C   0  0
    7.1510    7.3547    0.0000 C   0  0
    6.4340    6.9450    0.0000 C   0  0
    5.7170    7.3547    0.0000 C   0  0
    5.0000    6.9450    0.0000 C   0  0
   18.4596    9.9896    0.0000 C   0  0
   17.7426    9.5789    0.0000 C   0  0
   17.0256    9.9896    0.0000 C   0  0
   16.3086    9.5789    0.0000 C   0  0
   15.5916    9.9896    0.0000 C   0  0
   14.8746    9.5789    0.0000 C   0  0
   14.1576    9.9896    0.0000 C   0  0
   13.4406    9.5789    0.0000 C   0  0
   12.7236    9.9896    0.0000 C   0  0
   12.0066    9.5789    0.0000 C   0  0
   11.2896    9.9896    0.0000 C   0  0
   10.5726    9.5789    0.0000 C   0  0
    9.8556    9.9896    0.0000 C   0  0
    9.1386    9.5789    0.0000 C   0  0
    8.4217    9.9896    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010023

> <Synonyms>
LMGL03010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010023

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22833

> <Molecular_Formula>
C53H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.76764

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6579    7.3656    0.0000 C   0  0
   17.9430    6.9540    0.0000 C   0  0  1  0  0  0
   17.2283    7.3656    0.0000 C   0  0
   16.5134    6.9540    0.0000 O   0  0
   15.7988    7.3656    0.0000 C   0  0
   15.7988    8.1916    0.0000 O   0  0
   17.5299    6.2393    0.0000 O   0  0
   16.8152    5.8262    0.0000 C   0  0
   16.8152    5.0000    0.0000 O   0  0
   16.1006    6.2393    0.0000 C   0  0
   15.0841    6.9540    0.0000 C   0  0
   18.6579    8.1909    0.0000 O   0  0
   19.2414    8.7746    0.0000 C   0  0
   19.2414    9.5999    0.0000 C   0  0
   19.9562    8.3618    0.0000 O   0  0
   15.3804    5.8262    0.0000 C   0  0
   14.6601    6.2393    0.0000 C   0  0
   13.9398    5.8262    0.0000 C   0  0
   13.2195    6.2393    0.0000 C   0  0
   12.4992    5.8262    0.0000 C   0  0
   11.7789    6.2393    0.0000 C   0  0
   11.0586    5.8262    0.0000 C   0  0
   10.3382    5.8262    0.0000 C   0  0
    9.6179    6.2393    0.0000 C   0  0
    8.8976    5.8262    0.0000 C   0  0
    8.1773    6.2393    0.0000 C   0  0
    7.4570    5.8262    0.0000 C   0  0
    6.7367    6.2393    0.0000 C   0  0
    6.0164    5.8262    0.0000 C   0  0
   14.3639    7.3656    0.0000 C   0  0
   13.6436    6.9540    0.0000 C   0  0
   12.9233    7.3656    0.0000 C   0  0
   12.2030    6.9540    0.0000 C   0  0
   11.4827    7.3656    0.0000 C   0  0
   10.7624    6.9540    0.0000 C   0  0
   10.0421    7.3656    0.0000 C   0  0
    9.3218    7.3656    0.0000 C   0  0
    8.6015    6.9540    0.0000 C   0  0
    7.8812    7.3656    0.0000 C   0  0
    7.1609    6.9540    0.0000 C   0  0
    6.4406    7.3656    0.0000 C   0  0
    5.7203    6.9540    0.0000 C   0  0
    5.0000    7.3656    0.0000 C   0  0
   18.5217   10.0126    0.0000 C   0  0
   17.8014    9.6000    0.0000 C   0  0
   17.0811   10.0126    0.0000 C   0  0
   16.3608    9.6000    0.0000 C   0  0
   15.6405   10.0126    0.0000 C   0  0
   14.9202    9.6000    0.0000 C   0  0
   14.1999   10.0126    0.0000 C   0  0
   13.4796    9.6000    0.0000 C   0  0
   12.7593   10.0126    0.0000 C   0  0
   12.0390    9.6000    0.0000 C   0  0
   11.3187   10.0126    0.0000 C   0  0
   10.5984    9.6000    0.0000 C   0  0
    9.8781   10.0126    0.0000 C   0  0
    9.1578    9.6000    0.0000 C   0  0
    8.4374   10.0126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010024

> <Synonyms>
LMGL03010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22834

> <Molecular_Formula>
C52H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.72069

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6580    7.3656    0.0000 C   0  0
   17.9431    6.9540    0.0000 C   0  0  1  0  0  0
   17.2285    7.3656    0.0000 C   0  0
   16.5136    6.9540    0.0000 O   0  0
   15.7990    7.3656    0.0000 C   0  0
   15.7990    8.1917    0.0000 O   0  0
   17.5300    6.2393    0.0000 O   0  0
   16.8153    5.8263    0.0000 C   0  0
   16.8153    5.0000    0.0000 O   0  0
   16.1007    6.2393    0.0000 C   0  0
   15.0843    6.9540    0.0000 C   0  0
   18.6580    8.1910    0.0000 O   0  0
   19.2415    8.7746    0.0000 C   0  0
   19.2415    9.6000    0.0000 C   0  0
   19.9564    8.3619    0.0000 O   0  0
   15.3805    5.8263    0.0000 C   0  0
   14.6602    6.2393    0.0000 C   0  0
   13.9399    5.8263    0.0000 C   0  0
   13.2195    6.2393    0.0000 C   0  0
   12.4992    5.8263    0.0000 C   0  0
   11.7789    6.2393    0.0000 C   0  0
   11.0586    5.8263    0.0000 C   0  0
   10.3383    5.8263    0.0000 C   0  0
    9.6180    6.2393    0.0000 C   0  0
    8.8977    5.8263    0.0000 C   0  0
    8.1774    6.2393    0.0000 C   0  0
    7.4571    5.8263    0.0000 C   0  0
    6.7367    6.2393    0.0000 C   0  0
    6.0164    5.8263    0.0000 C   0  0
   14.3640    7.3656    0.0000 C   0  0
   13.6437    6.9540    0.0000 C   0  0
   12.9234    7.3656    0.0000 C   0  0
   12.2031    6.9540    0.0000 C   0  0
   11.4828    7.3656    0.0000 C   0  0
   10.7625    6.9540    0.0000 C   0  0
   10.0422    7.3656    0.0000 C   0  0
    9.3219    6.9540    0.0000 C   0  0
    8.6016    7.3656    0.0000 C   0  0
    7.8812    6.9540    0.0000 C   0  0
    7.1609    7.3656    0.0000 C   0  0
    6.4406    6.9540    0.0000 C   0  0
    5.7203    7.3656    0.0000 C   0  0
    5.0000    6.9540    0.0000 C   0  0
   18.5218   10.0127    0.0000 C   0  0
   17.8015    9.6001    0.0000 C   0  0
   17.0812   10.0127    0.0000 C   0  0
   16.3609    9.6001    0.0000 C   0  0
   15.6406   10.0127    0.0000 C   0  0
   14.9203    9.6001    0.0000 C   0  0
   14.2000   10.0127    0.0000 C   0  0
   13.4797   10.0127    0.0000 C   0  0
   12.7593    9.6001    0.0000 C   0  0
   12.0390   10.0127    0.0000 C   0  0
   11.3187    9.6001    0.0000 C   0  0
   10.5984   10.0127    0.0000 C   0  0
    9.8781    9.6001    0.0000 C   0  0
    9.1578   10.0127    0.0000 C   0  0
    8.4375    9.6001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010025

> <Synonyms>
LMGL03010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22835

> <Molecular_Formula>
C52H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.72069

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6579    7.3656    0.0000 C   0  0
   17.9430    6.9540    0.0000 C   0  0  1  0  0  0
   17.2284    7.3656    0.0000 C   0  0
   16.5135    6.9540    0.0000 O   0  0
   15.7989    7.3656    0.0000 C   0  0
   15.7989    8.1917    0.0000 O   0  0
   17.5299    6.2393    0.0000 O   0  0
   16.8152    5.8263    0.0000 C   0  0
   16.8152    5.0000    0.0000 O   0  0
   16.1006    6.2393    0.0000 C   0  0
   15.0842    6.9540    0.0000 C   0  0
   18.6579    8.1910    0.0000 O   0  0
   19.2415    8.7746    0.0000 C   0  0
   19.2415    9.6000    0.0000 C   0  0
   19.9563    8.3618    0.0000 O   0  0
   15.3804    5.8263    0.0000 C   0  0
   14.6601    6.2393    0.0000 C   0  0
   13.9398    5.8263    0.0000 C   0  0
   13.2195    6.2393    0.0000 C   0  0
   12.4992    5.8263    0.0000 C   0  0
   11.7789    6.2393    0.0000 C   0  0
   11.0586    5.8263    0.0000 C   0  0
   10.3383    6.2393    0.0000 C   0  0
    9.6180    5.8263    0.0000 C   0  0
    8.8977    6.2393    0.0000 C   0  0
    8.1774    5.8263    0.0000 C   0  0
    7.4570    6.2393    0.0000 C   0  0
    6.7367    5.8263    0.0000 C   0  0
    6.0164    6.2393    0.0000 C   0  0
   14.3640    7.3656    0.0000 C   0  0
   13.6437    6.9540    0.0000 C   0  0
   12.9234    7.3656    0.0000 C   0  0
   12.2031    6.9540    0.0000 C   0  0
   11.4828    7.3656    0.0000 C   0  0
   10.7625    6.9540    0.0000 C   0  0
   10.0422    7.3656    0.0000 C   0  0
    9.3218    6.9540    0.0000 C   0  0
    8.6015    7.3656    0.0000 C   0  0
    7.8812    6.9540    0.0000 C   0  0
    7.1609    7.3656    0.0000 C   0  0
    6.4406    6.9540    0.0000 C   0  0
    5.7203    7.3656    0.0000 C   0  0
    5.0000    6.9540    0.0000 C   0  0
   18.5218   10.0126    0.0000 C   0  0
   17.8015    9.6001    0.0000 C   0  0
   17.0812   10.0126    0.0000 C   0  0
   16.3608    9.6001    0.0000 C   0  0
   15.6405   10.0126    0.0000 C   0  0
   14.9202    9.6001    0.0000 C   0  0
   14.1999   10.0126    0.0000 C   0  0
   13.4796   10.0126    0.0000 C   0  0
   12.7593    9.6001    0.0000 C   0  0
   12.0390   10.0126    0.0000 C   0  0
   11.3187   10.0126    0.0000 C   0  0
   10.5984    9.6001    0.0000 C   0  0
    9.8781   10.0126    0.0000 C   0  0
    9.1578    9.6001    0.0000 C   0  0
    8.4375   10.0126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010026

> <Synonyms>
LMGL03010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22836

> <Molecular_Formula>
C52H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.72069

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6256    7.3600    0.0000 C   0  0
   17.9123    6.9494    0.0000 C   0  0  1  0  0  0
   17.1994    7.3600    0.0000 C   0  0
   16.4862    6.9494    0.0000 O   0  0
   15.7733    7.3600    0.0000 C   0  0
   15.7733    8.1841    0.0000 O   0  0
   17.5002    6.2364    0.0000 O   0  0
   16.7872    5.8243    0.0000 C   0  0
   16.7872    5.0000    0.0000 O   0  0
   16.0743    6.2364    0.0000 C   0  0
   15.0603    6.9494    0.0000 C   0  0
   18.6256    8.1834    0.0000 O   0  0
   19.2077    8.7657    0.0000 C   0  0
   19.2077    9.5891    0.0000 C   0  0
   19.9208    8.3539    0.0000 O   0  0
   15.3558    5.8243    0.0000 C   0  0
   14.6372    6.2364    0.0000 C   0  0
   13.9186    5.8243    0.0000 C   0  0
   13.2000    6.2364    0.0000 C   0  0
   12.4814    5.8243    0.0000 C   0  0
   11.7628    6.2364    0.0000 C   0  0
   11.0442    5.8243    0.0000 C   0  0
   10.3256    6.2364    0.0000 C   0  0
    9.6070    5.8243    0.0000 C   0  0
    8.8884    6.2364    0.0000 C   0  0
    8.1698    5.8243    0.0000 C   0  0
    7.4512    6.2364    0.0000 C   0  0
    6.7326    5.8243    0.0000 C   0  0
    6.0140    6.2364    0.0000 C   0  0
    5.2954    5.8243    0.0000 C   0  0
   14.3418    7.3600    0.0000 C   0  0
   13.6232    6.9494    0.0000 C   0  0
   12.9046    7.3600    0.0000 C   0  0
   12.1860    6.9494    0.0000 C   0  0
   11.4674    7.3600    0.0000 C   0  0
   10.7488    6.9494    0.0000 C   0  0
   10.0302    7.3600    0.0000 C   0  0
    9.3116    7.3600    0.0000 C   0  0
    8.5930    6.9494    0.0000 C   0  0
    7.8744    7.3600    0.0000 C   0  0
    7.1558    6.9494    0.0000 C   0  0
    6.4372    7.3600    0.0000 C   0  0
    5.7186    6.9494    0.0000 C   0  0
    5.0000    7.3600    0.0000 C   0  0
   18.4897   10.0008    0.0000 C   0  0
   17.7711    9.5892    0.0000 C   0  0
   17.0525   10.0008    0.0000 C   0  0
   16.3339    9.5892    0.0000 C   0  0
   15.6153   10.0008    0.0000 C   0  0
   14.8967    9.5892    0.0000 C   0  0
   14.1781   10.0008    0.0000 C   0  0
   13.4595    9.5892    0.0000 C   0  0
   12.7409   10.0008    0.0000 C   0  0
   12.0223    9.5892    0.0000 C   0  0
   11.3037   10.0008    0.0000 C   0  0
   10.5851    9.5892    0.0000 C   0  0
    9.8665   10.0008    0.0000 C   0  0
    9.1479    9.5892    0.0000 C   0  0
    8.4293   10.0008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010027

> <Synonyms>
LMGL03010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22837

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6257    7.3600    0.0000 C   0  0
   17.9125    6.9494    0.0000 C   0  0  1  0  0  0
   17.1996    7.3600    0.0000 C   0  0
   16.4863    6.9494    0.0000 O   0  0
   15.7734    7.3600    0.0000 C   0  0
   15.7734    8.1841    0.0000 O   0  0
   17.5004    6.2364    0.0000 O   0  0
   16.7874    5.8243    0.0000 C   0  0
   16.7874    5.0000    0.0000 O   0  0
   16.0744    6.2364    0.0000 C   0  0
   15.0604    6.9494    0.0000 C   0  0
   18.6257    8.1834    0.0000 O   0  0
   19.2079    8.7657    0.0000 C   0  0
   19.2079    9.5891    0.0000 C   0  0
   19.9210    8.3539    0.0000 O   0  0
   15.3559    5.8243    0.0000 C   0  0
   14.6373    6.2364    0.0000 C   0  0
   13.9187    5.8243    0.0000 C   0  0
   13.2001    6.2364    0.0000 C   0  0
   12.4815    5.8243    0.0000 C   0  0
   11.7629    6.2364    0.0000 C   0  0
   11.0443    5.8243    0.0000 C   0  0
   10.3257    6.2364    0.0000 C   0  0
    9.6071    5.8243    0.0000 C   0  0
    8.8885    6.2364    0.0000 C   0  0
    8.1699    5.8243    0.0000 C   0  0
    7.4512    6.2364    0.0000 C   0  0
    6.7326    5.8243    0.0000 C   0  0
    6.0140    6.2364    0.0000 C   0  0
    5.2954    5.8243    0.0000 C   0  0
   14.3419    7.3600    0.0000 C   0  0
   13.6233    6.9494    0.0000 C   0  0
   12.9047    7.3600    0.0000 C   0  0
   12.1861    6.9494    0.0000 C   0  0
   11.4675    7.3600    0.0000 C   0  0
   10.7489    6.9494    0.0000 C   0  0
   10.0303    7.3600    0.0000 C   0  0
    9.3116    6.9494    0.0000 C   0  0
    8.5930    7.3600    0.0000 C   0  0
    7.8744    6.9494    0.0000 C   0  0
    7.1558    7.3600    0.0000 C   0  0
    6.4372    6.9494    0.0000 C   0  0
    5.7186    7.3600    0.0000 C   0  0
    5.0000    6.9494    0.0000 C   0  0
   18.4899   10.0008    0.0000 C   0  0
   17.7712    9.5892    0.0000 C   0  0
   17.0526   10.0008    0.0000 C   0  0
   16.3340    9.5892    0.0000 C   0  0
   15.6154   10.0008    0.0000 C   0  0
   14.8968    9.5892    0.0000 C   0  0
   14.1782   10.0008    0.0000 C   0  0
   13.4596   10.0008    0.0000 C   0  0
   12.7410    9.5892    0.0000 C   0  0
   12.0224   10.0008    0.0000 C   0  0
   11.3038    9.5892    0.0000 C   0  0
   10.5852   10.0008    0.0000 C   0  0
    9.8666    9.5892    0.0000 C   0  0
    9.1480   10.0008    0.0000 C   0  0
    8.4294    9.5892    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010028

> <Synonyms>
LMGL03010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22838

> <Molecular_Formula>
C53H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.75199

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6893    7.3710    0.0000 C   0  0
   17.9727    6.9585    0.0000 C   0  0  1  0  0  0
   17.2565    7.3710    0.0000 C   0  0
   16.5399    6.9585    0.0000 O   0  0
   15.8237    7.3710    0.0000 C   0  0
   15.8237    8.1990    0.0000 O   0  0
   17.5587    6.2422    0.0000 O   0  0
   16.8423    5.8281    0.0000 C   0  0
   16.8423    5.0000    0.0000 O   0  0
   16.1261    6.2422    0.0000 C   0  0
   15.1073    6.9585    0.0000 C   0  0
   18.6893    8.1983    0.0000 O   0  0
   19.2741    8.7833    0.0000 C   0  0
   19.2741    9.6105    0.0000 C   0  0
   19.9906    8.3695    0.0000 O   0  0
   15.4042    5.8281    0.0000 C   0  0
   14.6823    6.2422    0.0000 C   0  0
   13.9603    5.8281    0.0000 C   0  0
   13.2384    6.2422    0.0000 C   0  0
   12.5164    5.8281    0.0000 C   0  0
   11.7944    6.2422    0.0000 C   0  0
   11.0725    5.8281    0.0000 C   0  0
   10.3505    5.8281    0.0000 C   0  0
    9.6286    6.2422    0.0000 C   0  0
    8.9066    5.8281    0.0000 C   0  0
    8.1846    6.2422    0.0000 C   0  0
    7.4627    5.8281    0.0000 C   0  0
    6.7407    6.2422    0.0000 C   0  0
    6.0188    5.8281    0.0000 C   0  0
   14.3855    7.3710    0.0000 C   0  0
   13.6635    6.9585    0.0000 C   0  0
   12.9416    7.3710    0.0000 C   0  0
   12.2196    6.9585    0.0000 C   0  0
   11.4976    7.3710    0.0000 C   0  0
   10.7757    6.9585    0.0000 C   0  0
   10.0537    7.3710    0.0000 C   0  0
    9.3318    7.3710    0.0000 C   0  0
    8.6098    6.9585    0.0000 C   0  0
    7.8878    7.3710    0.0000 C   0  0
    7.1659    6.9585    0.0000 C   0  0
    6.4439    7.3710    0.0000 C   0  0
    5.7220    6.9585    0.0000 C   0  0
    5.0000    7.3710    0.0000 C   0  0
   18.5528   10.0241    0.0000 C   0  0
   17.8308    9.6106    0.0000 C   0  0
   17.1089   10.0241    0.0000 C   0  0
   16.3869    9.6106    0.0000 C   0  0
   15.6650   10.0241    0.0000 C   0  0
   14.9430    9.6106    0.0000 C   0  0
   14.2210   10.0241    0.0000 C   0  0
   13.4991   10.0241    0.0000 C   0  0
   12.7771    9.6106    0.0000 C   0  0
   12.0552   10.0241    0.0000 C   0  0
   11.3332    9.6106    0.0000 C   0  0
   10.6112   10.0241    0.0000 C   0  0
    9.8893    9.6106    0.0000 C   0  0
    9.1673   10.0241    0.0000 C   0  0
    8.4454    9.6106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010029

> <Synonyms>
LMGL03010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010029

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22839

> <Molecular_Formula>
C52H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.70504

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.6894    7.3711    0.0000 C   0  0
   17.9729    6.9585    0.0000 C   0  0  1  0  0  0
   17.2566    7.3711    0.0000 C   0  0
   16.5400    6.9585    0.0000 O   0  0
   15.8238    7.3711    0.0000 C   0  0
   15.8238    8.1990    0.0000 O   0  0
   17.5588    6.2422    0.0000 O   0  0
   16.8425    5.8282    0.0000 C   0  0
   16.8425    5.0000    0.0000 O   0  0
   16.1262    6.2422    0.0000 C   0  0
   15.1074    6.9585    0.0000 C   0  0
   18.6894    8.1983    0.0000 O   0  0
   19.2743    8.7833    0.0000 C   0  0
   19.2743    9.6106    0.0000 C   0  0
   19.9907    8.3696    0.0000 O   0  0
   15.4044    5.8282    0.0000 C   0  0
   14.6824    6.2422    0.0000 C   0  0
   13.9604    5.8282    0.0000 C   0  0
   13.2385    6.2422    0.0000 C   0  0
   12.5165    5.8282    0.0000 C   0  0
   11.7945    6.2422    0.0000 C   0  0
   11.0725    5.8282    0.0000 C   0  0
   10.3506    5.8282    0.0000 C   0  0
    9.6286    6.2422    0.0000 C   0  0
    8.9066    5.8282    0.0000 C   0  0
    8.1847    6.2422    0.0000 C   0  0
    7.4627    5.8282    0.0000 C   0  0
    6.7407    6.2422    0.0000 C   0  0
    6.0188    5.8282    0.0000 C   0  0
   14.3856    7.3711    0.0000 C   0  0
   13.6636    6.9585    0.0000 C   0  0
   12.9416    7.3711    0.0000 C   0  0
   12.2197    6.9585    0.0000 C   0  0
   11.4977    7.3711    0.0000 C   0  0
   10.7757    6.9585    0.0000 C   0  0
   10.0538    7.3711    0.0000 C   0  0
    9.3318    6.9585    0.0000 C   0  0
    8.6098    7.3711    0.0000 C   0  0
    7.8879    6.9585    0.0000 C   0  0
    7.1659    7.3711    0.0000 C   0  0
    6.4439    6.9585    0.0000 C   0  0
    5.7220    7.3711    0.0000 C   0  0
    5.0000    6.9585    0.0000 C   0  0
   18.5529   10.0242    0.0000 C   0  0
   17.8310    9.6107    0.0000 C   0  0
   17.1090   10.0242    0.0000 C   0  0
   16.3870    9.6107    0.0000 C   0  0
   15.6651   10.0242    0.0000 C   0  0
   14.9431    9.6107    0.0000 C   0  0
   14.2211   10.0242    0.0000 C   0  0
   13.4992   10.0242    0.0000 C   0  0
   12.7772    9.6107    0.0000 C   0  0
   12.0552   10.0242    0.0000 C   0  0
   11.3333   10.0242    0.0000 C   0  0
   10.6113    9.6107    0.0000 C   0  0
    9.8893   10.0242    0.0000 C   0  0
    9.1674    9.6107    0.0000 C   0  0
    8.4454   10.0242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010030

> <Synonyms>
LMGL03010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010030

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22840

> <Molecular_Formula>
C52H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.70504

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.3119    7.3547    0.0000 C   0  0
   18.6003    6.9450    0.0000 C   0  0  1  0  0  0
   17.8890    7.3547    0.0000 C   0  0
   17.1774    6.9450    0.0000 O   0  0
   16.4660    7.3547    0.0000 C   0  0
   16.4660    8.1769    0.0000 O   0  0
   18.1891    6.2336    0.0000 O   0  0
   17.4777    5.8224    0.0000 C   0  0
   17.4777    5.0000    0.0000 O   0  0
   16.7664    6.2336    0.0000 C   0  0
   15.7546    6.9450    0.0000 C   0  0
   19.3119    8.1762    0.0000 O   0  0
   19.8927    8.7572    0.0000 C   0  0
   19.8927    9.5787    0.0000 C   0  0
   20.6042    8.3463    0.0000 O   0  0
   16.0495    5.8224    0.0000 C   0  0
   15.3325    6.2336    0.0000 C   0  0
   14.6155    5.8224    0.0000 C   0  0
   13.8986    6.2336    0.0000 C   0  0
   13.1816    5.8224    0.0000 C   0  0
   12.4646    6.2336    0.0000 C   0  0
   11.7476    5.8224    0.0000 C   0  0
   11.0306    6.2336    0.0000 C   0  0
   10.3136    5.8224    0.0000 C   0  0
    9.5967    6.2336    0.0000 C   0  0
    8.8797    5.8224    0.0000 C   0  0
    8.1627    6.2336    0.0000 C   0  0
    7.4457    5.8224    0.0000 C   0  0
    6.7287    6.2336    0.0000 C   0  0
    6.0117    5.8224    0.0000 C   0  0
   15.0378    7.3547    0.0000 C   0  0
   14.3208    6.9450    0.0000 C   0  0
   13.6038    7.3547    0.0000 C   0  0
   12.8868    6.9450    0.0000 C   0  0
   12.1698    7.3547    0.0000 C   0  0
   11.4528    6.9450    0.0000 C   0  0
   10.7359    7.3547    0.0000 C   0  0
   10.0189    6.9450    0.0000 C   0  0
    9.3019    7.3547    0.0000 C   0  0
    8.5849    6.9450    0.0000 C   0  0
    7.8679    7.3547    0.0000 C   0  0
    7.1509    6.9450    0.0000 C   0  0
    6.4340    7.3547    0.0000 C   0  0
    5.7170    6.9450    0.0000 C   0  0
    5.0000    7.3547    0.0000 C   0  0
   19.1763    9.9895    0.0000 C   0  0
   18.4594    9.5788    0.0000 C   0  0
   17.7424    9.9895    0.0000 C   0  0
   17.0254    9.5788    0.0000 C   0  0
   16.3084    9.9895    0.0000 C   0  0
   15.5914    9.5788    0.0000 C   0  0
   14.8744    9.9895    0.0000 C   0  0
   14.1575    9.5788    0.0000 C   0  0
   13.4405    9.9895    0.0000 C   0  0
   12.7235    9.5788    0.0000 C   0  0
   12.0065    9.9895    0.0000 C   0  0
   11.2895    9.5788    0.0000 C   0  0
   10.5725    9.9895    0.0000 C   0  0
    9.8556    9.5788    0.0000 C   0  0
    9.1386    9.9895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010031

> <Synonyms>
LMGL03010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22841

> <Molecular_Formula>
C54H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.78329

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6565    7.3654    0.0000 C   0  0
   17.9417    6.9538    0.0000 C   0  0  1  0  0  0
   17.2271    7.3654    0.0000 C   0  0
   16.5123    6.9538    0.0000 O   0  0
   15.7978    7.3654    0.0000 C   0  0
   15.7978    8.1913    0.0000 O   0  0
   17.5286    6.2392    0.0000 O   0  0
   16.8140    5.8262    0.0000 C   0  0
   16.8140    5.0000    0.0000 O   0  0
   16.0995    6.2392    0.0000 C   0  0
   15.0831    6.9538    0.0000 C   0  0
   18.6565    8.1906    0.0000 O   0  0
   19.2400    8.7742    0.0000 C   0  0
   19.2400    9.5995    0.0000 C   0  0
   19.9547    8.3615    0.0000 O   0  0
   15.3793    5.8262    0.0000 C   0  0
   14.6591    6.2392    0.0000 C   0  0
   13.9389    5.8262    0.0000 C   0  0
   13.2186    6.2392    0.0000 C   0  0
   12.4984    5.8262    0.0000 C   0  0
   11.7782    6.2392    0.0000 C   0  0
   11.0579    5.8262    0.0000 C   0  0
   10.3377    5.8262    0.0000 C   0  0
    9.6175    6.2392    0.0000 C   0  0
    8.8973    5.8262    0.0000 C   0  0
    8.1770    6.2392    0.0000 C   0  0
    7.4568    5.8262    0.0000 C   0  0
    6.7366    6.2392    0.0000 C   0  0
    6.0163    5.8262    0.0000 C   0  0
    5.2961    6.2392    0.0000 C   0  0
   14.3630    7.3654    0.0000 C   0  0
   13.6428    6.9538    0.0000 C   0  0
   12.9225    7.3654    0.0000 C   0  0
   12.2023    6.9538    0.0000 C   0  0
   11.4821    7.3654    0.0000 C   0  0
   10.7619    6.9538    0.0000 C   0  0
   10.0416    7.3654    0.0000 C   0  0
    9.3214    6.9538    0.0000 C   0  0
    8.6012    7.3654    0.0000 C   0  0
    7.8809    6.9538    0.0000 C   0  0
    7.1607    7.3654    0.0000 C   0  0
    6.4405    6.9538    0.0000 C   0  0
    5.7202    7.3654    0.0000 C   0  0
    5.0000    6.9538    0.0000 C   0  0
   18.5203   10.0121    0.0000 C   0  0
   17.8001    9.5996    0.0000 C   0  0
   17.0799   10.0121    0.0000 C   0  0
   16.3597    9.5996    0.0000 C   0  0
   15.6394   10.0121    0.0000 C   0  0
   14.9192    9.5996    0.0000 C   0  0
   14.1990   10.0121    0.0000 C   0  0
   13.4787   10.0121    0.0000 C   0  0
   12.7585    9.5996    0.0000 C   0  0
   12.0383   10.0121    0.0000 C   0  0
   11.3180    9.5996    0.0000 C   0  0
   10.5978   10.0121    0.0000 C   0  0
    9.8776    9.5996    0.0000 C   0  0
    9.1573   10.0121    0.0000 C   0  0
    8.4371    9.5996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010032

> <Synonyms>
LMGL03010032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22842

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6563    7.3653    0.0000 C   0  0
   17.9415    6.9538    0.0000 C   0  0  1  0  0  0
   17.2269    7.3653    0.0000 C   0  0
   16.5121    6.9538    0.0000 O   0  0
   15.7976    7.3653    0.0000 C   0  0
   15.7976    8.1913    0.0000 O   0  0
   17.5284    6.2392    0.0000 O   0  0
   16.8138    5.8262    0.0000 C   0  0
   16.8138    5.0000    0.0000 O   0  0
   16.0993    6.2392    0.0000 C   0  0
   15.0830    6.9538    0.0000 C   0  0
   18.6563    8.1906    0.0000 O   0  0
   19.2398    8.7742    0.0000 C   0  0
   19.2398    9.5994    0.0000 C   0  0
   19.9545    8.3614    0.0000 O   0  0
   15.3792    5.8262    0.0000 C   0  0
   14.6590    6.2392    0.0000 C   0  0
   13.9387    5.8262    0.0000 C   0  0
   13.2185    6.2392    0.0000 C   0  0
   12.4983    5.8262    0.0000 C   0  0
   11.7781    6.2392    0.0000 C   0  0
   11.0579    5.8262    0.0000 C   0  0
   10.3376    6.2392    0.0000 C   0  0
    9.6174    5.8262    0.0000 C   0  0
    8.8972    6.2392    0.0000 C   0  0
    8.1770    5.8262    0.0000 C   0  0
    7.4568    6.2392    0.0000 C   0  0
    6.7365    5.8262    0.0000 C   0  0
    6.0163    6.2392    0.0000 C   0  0
    5.2961    5.8262    0.0000 C   0  0
   14.3629    7.3653    0.0000 C   0  0
   13.6426    6.9538    0.0000 C   0  0
   12.9224    7.3653    0.0000 C   0  0
   12.2022    6.9538    0.0000 C   0  0
   11.4820    7.3653    0.0000 C   0  0
   10.7618    6.9538    0.0000 C   0  0
   10.0415    7.3653    0.0000 C   0  0
    9.3213    7.3653    0.0000 C   0  0
    8.6011    6.9538    0.0000 C   0  0
    7.8809    7.3653    0.0000 C   0  0
    7.1607    6.9538    0.0000 C   0  0
    6.4404    7.3653    0.0000 C   0  0
    5.7202    6.9538    0.0000 C   0  0
    5.0000    7.3653    0.0000 C   0  0
   18.5201   10.0120    0.0000 C   0  0
   17.7999    9.5995    0.0000 C   0  0
   17.0797   10.0120    0.0000 C   0  0
   16.3595    9.5995    0.0000 C   0  0
   15.6393   10.0120    0.0000 C   0  0
   14.9190    9.5995    0.0000 C   0  0
   14.1988   10.0120    0.0000 C   0  0
   13.4786   10.0120    0.0000 C   0  0
   12.7584    9.5995    0.0000 C   0  0
   12.0382   10.0120    0.0000 C   0  0
   11.3179    9.5995    0.0000 C   0  0
   10.5977   10.0120    0.0000 C   0  0
    9.8775    9.5995    0.0000 C   0  0
    9.1573   10.0120    0.0000 C   0  0
    8.4371    9.5995    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010033

> <Synonyms>
LMGL03010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22843

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6564    7.3653    0.0000 C   0  0
   17.9416    6.9538    0.0000 C   0  0  1  0  0  0
   17.2271    7.3653    0.0000 C   0  0
   16.5122    6.9538    0.0000 O   0  0
   15.7977    7.3653    0.0000 C   0  0
   15.7977    8.1913    0.0000 O   0  0
   17.5286    6.2392    0.0000 O   0  0
   16.8139    5.8262    0.0000 C   0  0
   16.8139    5.0000    0.0000 O   0  0
   16.0994    6.2392    0.0000 C   0  0
   15.0831    6.9538    0.0000 C   0  0
   18.6564    8.1906    0.0000 O   0  0
   19.2399    8.7742    0.0000 C   0  0
   19.2399    9.5995    0.0000 C   0  0
   19.9546    8.3615    0.0000 O   0  0
   15.3793    5.8262    0.0000 C   0  0
   14.6591    6.2392    0.0000 C   0  0
   13.9388    5.8262    0.0000 C   0  0
   13.2186    6.2392    0.0000 C   0  0
   12.4984    5.8262    0.0000 C   0  0
   11.7781    6.2392    0.0000 C   0  0
   11.0579    5.8262    0.0000 C   0  0
   10.3377    6.2392    0.0000 C   0  0
    9.6175    5.8262    0.0000 C   0  0
    8.8972    6.2392    0.0000 C   0  0
    8.1770    5.8262    0.0000 C   0  0
    7.4568    6.2392    0.0000 C   0  0
    6.7365    5.8262    0.0000 C   0  0
    6.0163    6.2392    0.0000 C   0  0
    5.2961    5.8262    0.0000 C   0  0
   14.3630    7.3653    0.0000 C   0  0
   13.6427    6.9538    0.0000 C   0  0
   12.9225    7.3653    0.0000 C   0  0
   12.2023    6.9538    0.0000 C   0  0
   11.4821    7.3653    0.0000 C   0  0
   10.7618    6.9538    0.0000 C   0  0
   10.0416    7.3653    0.0000 C   0  0
    9.3214    6.9538    0.0000 C   0  0
    8.6011    7.3653    0.0000 C   0  0
    7.8809    6.9538    0.0000 C   0  0
    7.1607    7.3653    0.0000 C   0  0
    6.4405    6.9538    0.0000 C   0  0
    5.7202    7.3653    0.0000 C   0  0
    5.0000    6.9538    0.0000 C   0  0
   18.5203   10.0121    0.0000 C   0  0
   17.8001    9.5996    0.0000 C   0  0
   17.0798   10.0121    0.0000 C   0  0
   16.3596    9.5996    0.0000 C   0  0
   15.6394   10.0121    0.0000 C   0  0
   14.9191    9.5996    0.0000 C   0  0
   14.1989   10.0121    0.0000 C   0  0
   13.4787   10.0121    0.0000 C   0  0
   12.7585    9.5996    0.0000 C   0  0
   12.0382   10.0121    0.0000 C   0  0
   11.3180   10.0121    0.0000 C   0  0
   10.5978    9.5996    0.0000 C   0  0
    9.8775   10.0121    0.0000 C   0  0
    9.1573    9.5996    0.0000 C   0  0
    8.4371   10.0121    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010034

> <Synonyms>
LMGL03010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22844

> <Molecular_Formula>
C53H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.73634

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   18.7208    7.3765    0.0000 C   0  0
   18.0026    6.9630    0.0000 C   0  0  1  0  0  0
   17.2847    7.3765    0.0000 C   0  0
   16.5665    6.9630    0.0000 O   0  0
   15.8486    7.3765    0.0000 C   0  0
   15.8486    8.2064    0.0000 O   0  0
   17.5876    6.2450    0.0000 O   0  0
   16.8696    5.8301    0.0000 C   0  0
   16.8696    5.0000    0.0000 O   0  0
   16.1517    6.2450    0.0000 C   0  0
   15.1306    6.9630    0.0000 C   0  0
   18.7208    8.2057    0.0000 O   0  0
   19.3071    8.7920    0.0000 C   0  0
   19.3071    9.6211    0.0000 C   0  0
   20.0251    8.3773    0.0000 O   0  0
   15.4282    5.8301    0.0000 C   0  0
   14.7046    6.2450    0.0000 C   0  0
   13.9810    5.8301    0.0000 C   0  0
   13.2574    6.2450    0.0000 C   0  0
   12.5337    5.8301    0.0000 C   0  0
   11.8101    6.2450    0.0000 C   0  0
   11.0865    5.8301    0.0000 C   0  0
   10.3629    5.8301    0.0000 C   0  0
    9.6392    6.2450    0.0000 C   0  0
    8.9156    5.8301    0.0000 C   0  0
    8.1920    6.2450    0.0000 C   0  0
    7.4684    5.8301    0.0000 C   0  0
    6.7447    6.2450    0.0000 C   0  0
    6.0211    5.8301    0.0000 C   0  0
   14.4071    7.3765    0.0000 C   0  0
   13.6835    6.9630    0.0000 C   0  0
   12.9599    7.3765    0.0000 C   0  0
   12.2362    6.9630    0.0000 C   0  0
   11.5126    7.3765    0.0000 C   0  0
   10.7890    6.9630    0.0000 C   0  0
   10.0654    7.3765    0.0000 C   0  0
    9.3417    7.3765    0.0000 C   0  0
    8.6181    6.9630    0.0000 C   0  0
    7.8945    7.3765    0.0000 C   0  0
    7.1709    6.9630    0.0000 C   0  0
    6.4472    7.3765    0.0000 C   0  0
    5.7236    6.9630    0.0000 C   0  0
    5.0000    7.3765    0.0000 C   0  0
   18.5840   10.0357    0.0000 C   0  0
   17.8604    9.6212    0.0000 C   0  0
   17.1368   10.0357    0.0000 C   0  0
   16.4132    9.6212    0.0000 C   0  0
   15.6895   10.0357    0.0000 C   0  0
   14.9659    9.6212    0.0000 C   0  0
   14.2423   10.0357    0.0000 C   0  0
   13.5187   10.0357    0.0000 C   0  0
   12.7950    9.6212    0.0000 C   0  0
   12.0714   10.0357    0.0000 C   0  0
   11.3478   10.0357    0.0000 C   0  0
   10.6242    9.6212    0.0000 C   0  0
    9.9005   10.0357    0.0000 C   0  0
    9.1769    9.6212    0.0000 C   0  0
    8.4533   10.0357    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010035

> <Synonyms>
LMGL03010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010035

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22845

> <Molecular_Formula>
C52H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
812.68939

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6872    7.3707    0.0000 C   0  0
   17.9708    6.9582    0.0000 C   0  0  1  0  0  0
   17.2546    7.3707    0.0000 C   0  0
   16.5382    6.9582    0.0000 O   0  0
   15.8221    7.3707    0.0000 C   0  0
   15.8221    8.1985    0.0000 O   0  0
   17.5568    6.2420    0.0000 O   0  0
   16.8406    5.8280    0.0000 C   0  0
   16.8406    5.0000    0.0000 O   0  0
   16.1244    6.2420    0.0000 C   0  0
   15.1058    6.9582    0.0000 C   0  0
   18.6872    8.1978    0.0000 O   0  0
   19.2720    8.7827    0.0000 C   0  0
   19.2720    9.6098    0.0000 C   0  0
   19.9884    8.3690    0.0000 O   0  0
   15.4027    5.8280    0.0000 C   0  0
   14.6808    6.2420    0.0000 C   0  0
   13.9590    5.8280    0.0000 C   0  0
   13.2371    6.2420    0.0000 C   0  0
   12.5153    5.8280    0.0000 C   0  0
   11.7934    6.2420    0.0000 C   0  0
   11.0716    5.8280    0.0000 C   0  0
   10.3497    5.8280    0.0000 C   0  0
    9.6279    6.2420    0.0000 C   0  0
    8.9060    5.8280    0.0000 C   0  0
    8.1842    6.2420    0.0000 C   0  0
    7.4623    5.8280    0.0000 C   0  0
    6.7405    6.2420    0.0000 C   0  0
    6.0186    5.8280    0.0000 C   0  0
    5.2968    6.2420    0.0000 C   0  0
   14.3841    7.3707    0.0000 C   0  0
   13.6622    6.9582    0.0000 C   0  0
   12.9404    7.3707    0.0000 C   0  0
   12.2185    6.9582    0.0000 C   0  0
   11.4967    7.3707    0.0000 C   0  0
   10.7748    6.9582    0.0000 C   0  0
   10.0530    7.3707    0.0000 C   0  0
    9.3311    7.3707    0.0000 C   0  0
    8.6093    6.9582    0.0000 C   0  0
    7.8874    7.3707    0.0000 C   0  0
    7.1656    6.9582    0.0000 C   0  0
    6.4437    7.3707    0.0000 C   0  0
    5.7219    6.9582    0.0000 C   0  0
    5.0000    7.3707    0.0000 C   0  0
   18.5508   10.0234    0.0000 C   0  0
   17.8289    9.6099    0.0000 C   0  0
   17.1071   10.0234    0.0000 C   0  0
   16.3852    9.6099    0.0000 C   0  0
   15.6634   10.0234    0.0000 C   0  0
   14.9415    9.6099    0.0000 C   0  0
   14.2197   10.0234    0.0000 C   0  0
   13.4978   10.0234    0.0000 C   0  0
   12.7760    9.6099    0.0000 C   0  0
   12.0541   10.0234    0.0000 C   0  0
   11.3322    9.6099    0.0000 C   0  0
   10.6104   10.0234    0.0000 C   0  0
    9.8885    9.6099    0.0000 C   0  0
    9.1667   10.0234    0.0000 C   0  0
    8.4448    9.6099    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010037

> <Synonyms>
LMGL03010037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010037

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22846

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.3435    7.3599    0.0000 C   0  0
   18.6304    6.9493    0.0000 C   0  0  1  0  0  0
   17.9175    7.3599    0.0000 C   0  0
   17.2043    6.9493    0.0000 O   0  0
   16.4914    7.3599    0.0000 C   0  0
   16.4914    8.1840    0.0000 O   0  0
   18.2183    6.2363    0.0000 O   0  0
   17.5053    5.8243    0.0000 C   0  0
   17.5053    5.0000    0.0000 O   0  0
   16.7924    6.2363    0.0000 C   0  0
   15.7784    6.9493    0.0000 C   0  0
   19.3435    8.1833    0.0000 O   0  0
   19.9257    8.7655    0.0000 C   0  0
   19.9257    9.5889    0.0000 C   0  0
   20.6388    8.3537    0.0000 O   0  0
   16.0739    5.8243    0.0000 C   0  0
   15.3554    6.2363    0.0000 C   0  0
   14.6368    5.8243    0.0000 C   0  0
   13.9182    6.2363    0.0000 C   0  0
   13.1997    5.8243    0.0000 C   0  0
   12.4811    6.2363    0.0000 C   0  0
   11.7625    5.8243    0.0000 C   0  0
   11.0440    6.2363    0.0000 C   0  0
   10.3254    5.8243    0.0000 C   0  0
    9.6068    6.2363    0.0000 C   0  0
    8.8883    5.8243    0.0000 C   0  0
    8.1697    6.2363    0.0000 C   0  0
    7.4511    5.8243    0.0000 C   0  0
    6.7325    6.2363    0.0000 C   0  0
    6.0140    5.8243    0.0000 C   0  0
   15.0600    7.3599    0.0000 C   0  0
   14.3414    6.9493    0.0000 C   0  0
   13.6228    7.3599    0.0000 C   0  0
   12.9043    6.9493    0.0000 C   0  0
   12.1857    7.3599    0.0000 C   0  0
   11.4671    6.9493    0.0000 C   0  0
   10.7486    7.3599    0.0000 C   0  0
   10.0300    6.9493    0.0000 C   0  0
    9.3114    7.3599    0.0000 C   0  0
    8.5928    6.9493    0.0000 C   0  0
    7.8743    7.3599    0.0000 C   0  0
    7.1557    6.9493    0.0000 C   0  0
    6.4371    7.3599    0.0000 C   0  0
    5.7186    6.9493    0.0000 C   0  0
    5.0000    7.3599    0.0000 C   0  0
   19.2077   10.0005    0.0000 C   0  0
   18.4891    9.5890    0.0000 C   0  0
   17.7706   10.0005    0.0000 C   0  0
   17.0520    9.5890    0.0000 C   0  0
   16.3334   10.0005    0.0000 C   0  0
   15.6149    9.5890    0.0000 C   0  0
   14.8963   10.0005    0.0000 C   0  0
   14.1777   10.0005    0.0000 C   0  0
   13.4592    9.5890    0.0000 C   0  0
   12.7406   10.0005    0.0000 C   0  0
   12.0220    9.5890    0.0000 C   0  0
   11.3034   10.0005    0.0000 C   0  0
   10.5849    9.5890    0.0000 C   0  0
    9.8663   10.0005    0.0000 C   0  0
    9.1477    9.5890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010038

> <Synonyms>
LMGL03010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22847

> <Molecular_Formula>
C54H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.76764

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6874    7.3707    0.0000 C   0  0
   17.9709    6.9582    0.0000 C   0  0  1  0  0  0
   17.2548    7.3707    0.0000 C   0  0
   16.5383    6.9582    0.0000 O   0  0
   15.8222    7.3707    0.0000 C   0  0
   15.8222    8.1985    0.0000 O   0  0
   17.5570    6.2420    0.0000 O   0  0
   16.8407    5.8280    0.0000 C   0  0
   16.8407    5.0000    0.0000 O   0  0
   16.1246    6.2420    0.0000 C   0  0
   15.1059    6.9582    0.0000 C   0  0
   18.6874    8.1978    0.0000 O   0  0
   19.2722    8.7827    0.0000 C   0  0
   19.2722    9.6099    0.0000 C   0  0
   19.9885    8.3691    0.0000 O   0  0
   15.4028    5.8280    0.0000 C   0  0
   14.6809    6.2420    0.0000 C   0  0
   13.9591    5.8280    0.0000 C   0  0
   13.2372    6.2420    0.0000 C   0  0
   12.5154    5.8280    0.0000 C   0  0
   11.7935    6.2420    0.0000 C   0  0
   11.0716    5.8280    0.0000 C   0  0
   10.3498    5.8280    0.0000 C   0  0
    9.6279    6.2420    0.0000 C   0  0
    8.9061    5.8280    0.0000 C   0  0
    8.1842    6.2420    0.0000 C   0  0
    7.4623    5.8280    0.0000 C   0  0
    6.7405    6.2420    0.0000 C   0  0
    6.0186    5.8280    0.0000 C   0  0
    5.2968    6.2420    0.0000 C   0  0
   14.3842    7.3707    0.0000 C   0  0
   13.6623    6.9582    0.0000 C   0  0
   12.9405    7.3707    0.0000 C   0  0
   12.2186    6.9582    0.0000 C   0  0
   11.4967    7.3707    0.0000 C   0  0
   10.7749    6.9582    0.0000 C   0  0
   10.0530    7.3707    0.0000 C   0  0
    9.3312    6.9582    0.0000 C   0  0
    8.6093    7.3707    0.0000 C   0  0
    7.8874    6.9582    0.0000 C   0  0
    7.1656    7.3707    0.0000 C   0  0
    6.4437    6.9582    0.0000 C   0  0
    5.7219    7.3707    0.0000 C   0  0
    5.0000    6.9582    0.0000 C   0  0
   18.5509   10.0234    0.0000 C   0  0
   17.8291    9.6100    0.0000 C   0  0
   17.1072   10.0234    0.0000 C   0  0
   16.3853    9.6100    0.0000 C   0  0
   15.6635   10.0234    0.0000 C   0  0
   14.9416    9.6100    0.0000 C   0  0
   14.2198   10.0234    0.0000 C   0  0
   13.4979   10.0234    0.0000 C   0  0
   12.7760    9.6100    0.0000 C   0  0
   12.0542   10.0234    0.0000 C   0  0
   11.3323   10.0234    0.0000 C   0  0
   10.6105    9.6100    0.0000 C   0  0
    9.8886   10.0234    0.0000 C   0  0
    9.1667    9.6100    0.0000 C   0  0
    8.4449   10.0234    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010039

> <Synonyms>
LMGL03010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22848

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.6872    7.3707    0.0000 C   0  0
   17.9707    6.9582    0.0000 C   0  0  1  0  0  0
   17.2546    7.3707    0.0000 C   0  0
   16.5381    6.9582    0.0000 O   0  0
   15.8220    7.3707    0.0000 C   0  0
   15.8220    8.1985    0.0000 O   0  0
   17.5568    6.2420    0.0000 O   0  0
   16.8405    5.8280    0.0000 C   0  0
   16.8405    5.0000    0.0000 O   0  0
   16.1244    6.2420    0.0000 C   0  0
   15.1058    6.9582    0.0000 C   0  0
   18.6872    8.1978    0.0000 O   0  0
   19.2719    8.7827    0.0000 C   0  0
   19.2719    9.6098    0.0000 C   0  0
   19.9883    8.3690    0.0000 O   0  0
   15.4026    5.8280    0.0000 C   0  0
   14.6808    6.2420    0.0000 C   0  0
   13.9589    5.8280    0.0000 C   0  0
   13.2371    6.2420    0.0000 C   0  0
   12.5152    5.8280    0.0000 C   0  0
   11.7934    6.2420    0.0000 C   0  0
   11.0715    5.8280    0.0000 C   0  0
   10.3497    6.2420    0.0000 C   0  0
    9.6279    5.8280    0.0000 C   0  0
    8.9060    6.2420    0.0000 C   0  0
    8.1842    5.8280    0.0000 C   0  0
    7.4623    6.2420    0.0000 C   0  0
    6.7405    5.8280    0.0000 C   0  0
    6.0186    6.2420    0.0000 C   0  0
    5.2968    5.8280    0.0000 C   0  0
   14.3840    7.3707    0.0000 C   0  0
   13.6622    6.9582    0.0000 C   0  0
   12.9403    7.3707    0.0000 C   0  0
   12.2185    6.9582    0.0000 C   0  0
   11.4966    7.3707    0.0000 C   0  0
   10.7748    6.9582    0.0000 C   0  0
   10.0529    7.3707    0.0000 C   0  0
    9.3311    7.3707    0.0000 C   0  0
    8.6092    6.9582    0.0000 C   0  0
    7.8874    7.3707    0.0000 C   0  0
    7.1655    6.9582    0.0000 C   0  0
    6.4437    7.3707    0.0000 C   0  0
    5.7218    6.9582    0.0000 C   0  0
    5.0000    7.3707    0.0000 C   0  0
   18.5507   10.0234    0.0000 C   0  0
   17.8289    9.6099    0.0000 C   0  0
   17.1070   10.0234    0.0000 C   0  0
   16.3852    9.6099    0.0000 C   0  0
   15.6633   10.0234    0.0000 C   0  0
   14.9415    9.6099    0.0000 C   0  0
   14.2196   10.0234    0.0000 C   0  0
   13.4978   10.0234    0.0000 C   0  0
   12.7759    9.6099    0.0000 C   0  0
   12.0541   10.0234    0.0000 C   0  0
   11.3322   10.0234    0.0000 C   0  0
   10.6104    9.6099    0.0000 C   0  0
    9.8885   10.0234    0.0000 C   0  0
    9.1667    9.6099    0.0000 C   0  0
    8.4448   10.0234    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010040

> <Synonyms>
LMGL03010040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22849

> <Molecular_Formula>
C53H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.72069

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.5947    7.3547    0.0000 C   0  0
   17.8832    6.9450    0.0000 C   0  0  1  0  0  0
   17.1719    7.3547    0.0000 C   0  0
   16.4603    6.9450    0.0000 O   0  0
   15.7490    7.3547    0.0000 C   0  0
   15.7490    8.1769    0.0000 O   0  0
   17.4720    6.2336    0.0000 O   0  0
   16.7606    5.8224    0.0000 C   0  0
   16.7606    5.0000    0.0000 O   0  0
   16.0493    6.2336    0.0000 C   0  0
   15.0376    6.9450    0.0000 C   0  0
   18.5947    8.1762    0.0000 O   0  0
   19.1756    8.7572    0.0000 C   0  0
   19.1756    9.5787    0.0000 C   0  0
   19.8871    8.3463    0.0000 O   0  0
   15.3324    5.8224    0.0000 C   0  0
   14.6154    6.2336    0.0000 C   0  0
   13.8985    5.8224    0.0000 C   0  0
   13.1815    6.2336    0.0000 C   0  0
   12.4645    5.8224    0.0000 C   0  0
   11.7475    6.2336    0.0000 C   0  0
   11.0306    5.8224    0.0000 C   0  0
   10.3136    6.2336    0.0000 C   0  0
    9.5966    5.8224    0.0000 C   0  0
    8.8796    6.2336    0.0000 C   0  0
    8.1627    5.8224    0.0000 C   0  0
    7.4457    6.2336    0.0000 C   0  0
    6.7287    5.8224    0.0000 C   0  0
    6.0117    6.2336    0.0000 C   0  0
    5.2948    5.8224    0.0000 C   0  0
   14.3207    7.3547    0.0000 C   0  0
   13.6037    6.9450    0.0000 C   0  0
   12.8867    7.3547    0.0000 C   0  0
   12.1698    6.9450    0.0000 C   0  0
   11.4528    7.3547    0.0000 C   0  0
   10.7358    6.9450    0.0000 C   0  0
   10.0188    7.3547    0.0000 C   0  0
    9.3019    6.9450    0.0000 C   0  0
    8.5849    7.3547    0.0000 C   0  0
    7.8679    6.9450    0.0000 C   0  0
    7.1509    7.3547    0.0000 C   0  0
    6.4340    6.9450    0.0000 C   0  0
    5.7170    7.3547    0.0000 C   0  0
    5.0000    6.9450    0.0000 C   0  0
   18.4592    9.9895    0.0000 C   0  0
   17.7422    9.5788    0.0000 C   0  0
   17.0253    9.9895    0.0000 C   0  0
   16.3083    9.5788    0.0000 C   0  0
   15.5913    9.9895    0.0000 C   0  0
   14.8743    9.5788    0.0000 C   0  0
   14.1574    9.9895    0.0000 C   0  0
   13.4404    9.5788    0.0000 C   0  0
   12.7234    9.9895    0.0000 C   0  0
   12.0064    9.5788    0.0000 C   0  0
   11.2895    9.9895    0.0000 C   0  0
   10.5725    9.5788    0.0000 C   0  0
    9.8555    9.9895    0.0000 C   0  0
    9.1385    9.5788    0.0000 C   0  0
    8.4216    9.9895    0.0000 C   0  0
    7.7046    9.5788    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010041

> <Synonyms>
LMGL03010041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22850

> <Molecular_Formula>
C54H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.78329

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.3754    7.3651    0.0000 C   0  0
   18.6607    6.9536    0.0000 C   0  0  1  0  0  0
   17.9462    7.3651    0.0000 C   0  0
   17.2314    6.9536    0.0000 O   0  0
   16.5170    7.3651    0.0000 C   0  0
   16.5170    8.1910    0.0000 O   0  0
   18.2477    6.2391    0.0000 O   0  0
   17.5331    5.8261    0.0000 C   0  0
   17.5331    5.0000    0.0000 O   0  0
   16.8186    6.2391    0.0000 C   0  0
   15.8024    6.9536    0.0000 C   0  0
   19.3754    8.1903    0.0000 O   0  0
   19.9588    8.7739    0.0000 C   0  0
   19.9588    9.5991    0.0000 C   0  0
   20.6735    8.3612    0.0000 O   0  0
   16.0986    5.8261    0.0000 C   0  0
   15.3784    6.2391    0.0000 C   0  0
   14.6582    5.8261    0.0000 C   0  0
   13.9381    6.2391    0.0000 C   0  0
   13.2179    5.8261    0.0000 C   0  0
   12.4977    6.2391    0.0000 C   0  0
   11.7776    5.8261    0.0000 C   0  0
   11.0574    5.8261    0.0000 C   0  0
   10.3372    6.2391    0.0000 C   0  0
    9.6171    5.8261    0.0000 C   0  0
    8.8969    6.2391    0.0000 C   0  0
    8.1767    5.8261    0.0000 C   0  0
    7.4566    6.2391    0.0000 C   0  0
    6.7364    5.8261    0.0000 C   0  0
    6.0162    6.2391    0.0000 C   0  0
   15.0823    7.3651    0.0000 C   0  0
   14.3622    6.9536    0.0000 C   0  0
   13.6420    7.3651    0.0000 C   0  0
   12.9218    6.9536    0.0000 C   0  0
   12.2017    7.3651    0.0000 C   0  0
   11.4815    6.9536    0.0000 C   0  0
   10.7613    7.3651    0.0000 C   0  0
   10.0412    6.9536    0.0000 C   0  0
    9.3210    7.3651    0.0000 C   0  0
    8.6008    6.9536    0.0000 C   0  0
    7.8807    7.3651    0.0000 C   0  0
    7.1605    6.9536    0.0000 C   0  0
    6.4403    7.3651    0.0000 C   0  0
    5.7202    6.9536    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   19.2393   10.0117    0.0000 C   0  0
   18.5191    9.5992    0.0000 C   0  0
   17.7990   10.0117    0.0000 C   0  0
   17.0788    9.5992    0.0000 C   0  0
   16.3586   10.0117    0.0000 C   0  0
   15.6385    9.5992    0.0000 C   0  0
   14.9183   10.0117    0.0000 C   0  0
   14.1981   10.0117    0.0000 C   0  0
   13.4780    9.5992    0.0000 C   0  0
   12.7578   10.0117    0.0000 C   0  0
   12.0376    9.5992    0.0000 C   0  0
   11.3175   10.0117    0.0000 C   0  0
   10.5973    9.5992    0.0000 C   0  0
    9.8771   10.0117    0.0000 C   0  0
    9.1570    9.5992    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010045

> <Synonyms>
LMGL03010045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010045

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22851

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.7184    7.3761    0.0000 C   0  0
   18.0004    6.9627    0.0000 C   0  0  1  0  0  0
   17.2826    7.3761    0.0000 C   0  0
   16.5645    6.9627    0.0000 O   0  0
   15.8468    7.3761    0.0000 C   0  0
   15.8468    8.2058    0.0000 O   0  0
   17.5855    6.2448    0.0000 O   0  0
   16.8676    5.8299    0.0000 C   0  0
   16.8676    5.0000    0.0000 O   0  0
   16.1498    6.2448    0.0000 C   0  0
   15.1289    6.9627    0.0000 C   0  0
   18.7184    8.2051    0.0000 O   0  0
   19.3046    8.7913    0.0000 C   0  0
   19.3046    9.6203    0.0000 C   0  0
   20.0225    8.3767    0.0000 O   0  0
   15.4264    5.8299    0.0000 C   0  0
   14.7029    6.2448    0.0000 C   0  0
   13.9794    5.8299    0.0000 C   0  0
   13.2559    6.2448    0.0000 C   0  0
   12.5324    5.8299    0.0000 C   0  0
   11.8089    6.2448    0.0000 C   0  0
   11.0854    5.8299    0.0000 C   0  0
   10.3619    5.8299    0.0000 C   0  0
    9.6384    6.2448    0.0000 C   0  0
    8.9149    5.8299    0.0000 C   0  0
    8.1914    5.8299    0.0000 C   0  0
    7.4679    6.2448    0.0000 C   0  0
    6.7444    5.8299    0.0000 C   0  0
    6.0209    6.2448    0.0000 C   0  0
    5.2974    5.8299    0.0000 C   0  0
   14.4055    7.3761    0.0000 C   0  0
   13.6820    6.9627    0.0000 C   0  0
   12.9585    7.3761    0.0000 C   0  0
   12.2350    6.9627    0.0000 C   0  0
   11.5115    7.3761    0.0000 C   0  0
   10.7880    6.9627    0.0000 C   0  0
   10.0645    7.3761    0.0000 C   0  0
    9.3410    6.9627    0.0000 C   0  0
    8.6175    7.3761    0.0000 C   0  0
    7.8940    6.9627    0.0000 C   0  0
    7.1705    7.3761    0.0000 C   0  0
    6.4470    6.9627    0.0000 C   0  0
    5.7235    7.3761    0.0000 C   0  0
    5.0000    6.9627    0.0000 C   0  0
   18.5817   10.0348    0.0000 C   0  0
   17.8582    9.6204    0.0000 C   0  0
   17.1347   10.0348    0.0000 C   0  0
   16.4112    9.6204    0.0000 C   0  0
   15.6877   10.0348    0.0000 C   0  0
   14.9642    9.6204    0.0000 C   0  0
   14.2407   10.0348    0.0000 C   0  0
   13.5172   10.0348    0.0000 C   0  0
   12.7937    9.6204    0.0000 C   0  0
   12.0702   10.0348    0.0000 C   0  0
   11.3467   10.0348    0.0000 C   0  0
   10.6232    9.6204    0.0000 C   0  0
    9.8997   10.0348    0.0000 C   0  0
    9.1762    9.6204    0.0000 C   0  0
    8.4527   10.0348    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010046

> <Synonyms>
LMGL03010046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22852

> <Molecular_Formula>
C53H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.70504

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.7182    7.3761    0.0000 C   0  0
   18.0002    6.9627    0.0000 C   0  0  1  0  0  0
   17.2824    7.3761    0.0000 C   0  0
   16.5643    6.9627    0.0000 O   0  0
   15.8466    7.3761    0.0000 C   0  0
   15.8466    8.2058    0.0000 O   0  0
   17.5853    6.2448    0.0000 O   0  0
   16.8674    5.8299    0.0000 C   0  0
   16.8674    5.0000    0.0000 O   0  0
   16.1496    6.2448    0.0000 C   0  0
   15.1287    6.9627    0.0000 C   0  0
   18.7182    8.2051    0.0000 O   0  0
   19.3044    8.7913    0.0000 C   0  0
   19.3044    9.6203    0.0000 C   0  0
   20.0223    8.3767    0.0000 O   0  0
   15.4263    5.8299    0.0000 C   0  0
   14.7028    6.2448    0.0000 C   0  0
   13.9793    5.8299    0.0000 C   0  0
   13.2558    6.2448    0.0000 C   0  0
   12.5323    5.8299    0.0000 C   0  0
   11.8088    6.2448    0.0000 C   0  0
   11.0853    5.8299    0.0000 C   0  0
   10.3618    5.8299    0.0000 C   0  0
    9.6384    6.2448    0.0000 C   0  0
    8.9149    5.8299    0.0000 C   0  0
    8.1914    6.2448    0.0000 C   0  0
    7.4679    5.8299    0.0000 C   0  0
    6.7444    6.2448    0.0000 C   0  0
    6.0209    5.8299    0.0000 C   0  0
    5.2974    6.2448    0.0000 C   0  0
   14.4053    7.3761    0.0000 C   0  0
   13.6819    6.9627    0.0000 C   0  0
   12.9584    7.3761    0.0000 C   0  0
   12.2349    6.9627    0.0000 C   0  0
   11.5114    7.3761    0.0000 C   0  0
   10.7879    6.9627    0.0000 C   0  0
   10.0644    7.3761    0.0000 C   0  0
    9.3409    7.3761    0.0000 C   0  0
    8.6174    6.9627    0.0000 C   0  0
    7.8940    7.3761    0.0000 C   0  0
    7.1705    6.9627    0.0000 C   0  0
    6.4470    7.3761    0.0000 C   0  0
    5.7235    6.9627    0.0000 C   0  0
    5.0000    7.3761    0.0000 C   0  0
   18.5815   10.0348    0.0000 C   0  0
   17.8580    9.6204    0.0000 C   0  0
   17.1345   10.0348    0.0000 C   0  0
   16.4110    9.6204    0.0000 C   0  0
   15.6875   10.0348    0.0000 C   0  0
   14.9640    9.6204    0.0000 C   0  0
   14.2405   10.0348    0.0000 C   0  0
   13.5171   10.0348    0.0000 C   0  0
   12.7936    9.6204    0.0000 C   0  0
   12.0701   10.0348    0.0000 C   0  0
   11.3466   10.0348    0.0000 C   0  0
   10.6231    9.6204    0.0000 C   0  0
    9.8996   10.0348    0.0000 C   0  0
    9.1761    9.6204    0.0000 C   0  0
    8.4526   10.0348    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010047

> <Synonyms>
LMGL03010047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010047

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22853

> <Molecular_Formula>
C53H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.70504

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.3753    7.3651    0.0000 C   0  0
   18.6606    6.9536    0.0000 C   0  0  1  0  0  0
   17.9461    7.3651    0.0000 C   0  0
   17.2314    6.9536    0.0000 O   0  0
   16.5169    7.3651    0.0000 C   0  0
   16.5169    8.1910    0.0000 O   0  0
   18.2476    6.2391    0.0000 O   0  0
   17.5330    5.8261    0.0000 C   0  0
   17.5330    5.0000    0.0000 O   0  0
   16.8186    6.2391    0.0000 C   0  0
   15.8023    6.9536    0.0000 C   0  0
   19.3753    8.1903    0.0000 O   0  0
   19.9588    8.7739    0.0000 C   0  0
   19.9588    9.5990    0.0000 C   0  0
   20.6734    8.3612    0.0000 O   0  0
   16.0985    5.8261    0.0000 C   0  0
   15.3783    6.2391    0.0000 C   0  0
   14.6582    5.8261    0.0000 C   0  0
   13.9380    6.2391    0.0000 C   0  0
   13.2179    5.8261    0.0000 C   0  0
   12.4977    6.2391    0.0000 C   0  0
   11.7775    5.8261    0.0000 C   0  0
   11.0574    6.2391    0.0000 C   0  0
   10.3372    5.8261    0.0000 C   0  0
    9.6170    6.2391    0.0000 C   0  0
    8.8969    5.8261    0.0000 C   0  0
    8.1767    6.2391    0.0000 C   0  0
    7.4566    5.8261    0.0000 C   0  0
    6.7364    6.2391    0.0000 C   0  0
    6.0162    5.8261    0.0000 C   0  0
   15.0823    7.3651    0.0000 C   0  0
   14.3621    6.9536    0.0000 C   0  0
   13.6419    7.3651    0.0000 C   0  0
   12.9218    6.9536    0.0000 C   0  0
   12.2016    7.3651    0.0000 C   0  0
   11.4815    6.9536    0.0000 C   0  0
   10.7613    7.3651    0.0000 C   0  0
   10.0411    6.9536    0.0000 C   0  0
    9.3210    7.3651    0.0000 C   0  0
    8.6008    6.9536    0.0000 C   0  0
    7.8806    7.3651    0.0000 C   0  0
    7.1605    6.9536    0.0000 C   0  0
    6.4403    7.3651    0.0000 C   0  0
    5.7202    6.9536    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   19.2392   10.0116    0.0000 C   0  0
   18.5190    9.5991    0.0000 C   0  0
   17.7989   10.0116    0.0000 C   0  0
   17.0787    9.5991    0.0000 C   0  0
   16.3586   10.0116    0.0000 C   0  0
   15.6384    9.5991    0.0000 C   0  0
   14.9182   10.0116    0.0000 C   0  0
   14.1981   10.0116    0.0000 C   0  0
   13.4779    9.5991    0.0000 C   0  0
   12.7577   10.0116    0.0000 C   0  0
   12.0376   10.0116    0.0000 C   0  0
   11.3174    9.5991    0.0000 C   0  0
   10.5973   10.0116    0.0000 C   0  0
    9.8771    9.5991    0.0000 C   0  0
    9.1569   10.0116    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010048

> <Synonyms>
LMGL03010048

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010048

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22854

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6249    7.3599    0.0000 C   0  0
   17.9117    6.9493    0.0000 C   0  0  1  0  0  0
   17.1988    7.3599    0.0000 C   0  0
   16.4857    6.9493    0.0000 O   0  0
   15.7728    7.3599    0.0000 C   0  0
   15.7728    8.1839    0.0000 O   0  0
   17.4996    6.2363    0.0000 O   0  0
   16.7867    5.8243    0.0000 C   0  0
   16.7867    5.0000    0.0000 O   0  0
   16.0738    6.2363    0.0000 C   0  0
   15.0598    6.9493    0.0000 C   0  0
   18.6249    8.1832    0.0000 O   0  0
   19.2070    8.7655    0.0000 C   0  0
   19.2070    9.5888    0.0000 C   0  0
   19.9201    8.3537    0.0000 O   0  0
   15.3553    5.8243    0.0000 C   0  0
   14.6368    6.2363    0.0000 C   0  0
   13.9182    5.8243    0.0000 C   0  0
   13.1996    6.2363    0.0000 C   0  0
   12.4811    5.8243    0.0000 C   0  0
   11.7625    6.2363    0.0000 C   0  0
   11.0439    5.8243    0.0000 C   0  0
   10.3254    5.8243    0.0000 C   0  0
    9.6068    6.2363    0.0000 C   0  0
    8.8882    5.8243    0.0000 C   0  0
    8.1697    6.2363    0.0000 C   0  0
    7.4511    5.8243    0.0000 C   0  0
    6.7325    6.2363    0.0000 C   0  0
    6.0140    5.8243    0.0000 C   0  0
    5.2954    6.2363    0.0000 C   0  0
   14.3413    7.3599    0.0000 C   0  0
   13.6228    6.9493    0.0000 C   0  0
   12.9042    7.3599    0.0000 C   0  0
   12.1857    6.9493    0.0000 C   0  0
   11.4671    7.3599    0.0000 C   0  0
   10.7485    6.9493    0.0000 C   0  0
   10.0300    7.3599    0.0000 C   0  0
    9.3114    6.9493    0.0000 C   0  0
    8.5928    7.3599    0.0000 C   0  0
    7.8743    6.9493    0.0000 C   0  0
    7.1557    7.3599    0.0000 C   0  0
    6.4371    6.9493    0.0000 C   0  0
    5.7186    7.3599    0.0000 C   0  0
    5.0000    6.9493    0.0000 C   0  0
   18.4891   10.0005    0.0000 C   0  0
   17.7705    9.5889    0.0000 C   0  0
   17.0519   10.0005    0.0000 C   0  0
   16.3334    9.5889    0.0000 C   0  0
   15.6148   10.0005    0.0000 C   0  0
   14.8962    9.5889    0.0000 C   0  0
   14.1777   10.0005    0.0000 C   0  0
   13.4591    9.5889    0.0000 C   0  0
   12.7405   10.0005    0.0000 C   0  0
   12.0220    9.5889    0.0000 C   0  0
   11.3034   10.0005    0.0000 C   0  0
   10.5849    9.5889    0.0000 C   0  0
    9.8663   10.0005    0.0000 C   0  0
    9.1477    9.5889    0.0000 C   0  0
    8.4292   10.0005    0.0000 C   0  0
    7.7106    9.5889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010049

> <Synonyms>
LMGL03010049

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010049

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22855

> <Molecular_Formula>
C54H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.76764

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6247    7.3599    0.0000 C   0  0
   17.9115    6.9493    0.0000 C   0  0  1  0  0  0
   17.1987    7.3599    0.0000 C   0  0
   16.4855    6.9493    0.0000 O   0  0
   15.7726    7.3599    0.0000 C   0  0
   15.7726    8.1839    0.0000 O   0  0
   17.4995    6.2363    0.0000 O   0  0
   16.7865    5.8242    0.0000 C   0  0
   16.7865    5.0000    0.0000 O   0  0
   16.0736    6.2363    0.0000 C   0  0
   15.0597    6.9493    0.0000 C   0  0
   18.6247    8.1832    0.0000 O   0  0
   19.2068    8.7654    0.0000 C   0  0
   19.2068    9.5888    0.0000 C   0  0
   19.9199    8.3537    0.0000 O   0  0
   15.3552    5.8242    0.0000 C   0  0
   14.6366    6.2363    0.0000 C   0  0
   13.9181    5.8242    0.0000 C   0  0
   13.1995    6.2363    0.0000 C   0  0
   12.4810    5.8242    0.0000 C   0  0
   11.7624    6.2363    0.0000 C   0  0
   11.0438    5.8242    0.0000 C   0  0
   10.3253    6.2363    0.0000 C   0  0
    9.6067    5.8242    0.0000 C   0  0
    8.8882    6.2363    0.0000 C   0  0
    8.1696    5.8242    0.0000 C   0  0
    7.4511    6.2363    0.0000 C   0  0
    6.7325    5.8242    0.0000 C   0  0
    6.0140    6.2363    0.0000 C   0  0
    5.2954    5.8242    0.0000 C   0  0
   14.3412    7.3599    0.0000 C   0  0
   13.6227    6.9493    0.0000 C   0  0
   12.9041    7.3599    0.0000 C   0  0
   12.1855    6.9493    0.0000 C   0  0
   11.4670    7.3599    0.0000 C   0  0
   10.7484    6.9493    0.0000 C   0  0
   10.0299    7.3599    0.0000 C   0  0
    9.3113    7.3599    0.0000 C   0  0
    8.5928    6.9493    0.0000 C   0  0
    7.8742    7.3599    0.0000 C   0  0
    7.1557    6.9493    0.0000 C   0  0
    6.4371    7.3599    0.0000 C   0  0
    5.7186    6.9493    0.0000 C   0  0
    5.0000    7.3599    0.0000 C   0  0
   18.4889   10.0004    0.0000 C   0  0
   17.7703    9.5889    0.0000 C   0  0
   17.0518   10.0004    0.0000 C   0  0
   16.3332    9.5889    0.0000 C   0  0
   15.6146   10.0004    0.0000 C   0  0
   14.8961    9.5889    0.0000 C   0  0
   14.1775   10.0004    0.0000 C   0  0
   13.4590    9.5889    0.0000 C   0  0
   12.7404   10.0004    0.0000 C   0  0
   12.0219    9.5889    0.0000 C   0  0
   11.3033   10.0004    0.0000 C   0  0
   10.5848    9.5889    0.0000 C   0  0
    9.8662   10.0004    0.0000 C   0  0
    9.1477    9.5889    0.0000 C   0  0
    8.4291   10.0004    0.0000 C   0  0
    7.7105    9.5889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010050

> <Synonyms>
LMGL03010050

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010050

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22856

> <Molecular_Formula>
C54H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.76764

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6248    7.3599    0.0000 C   0  0
   17.9117    6.9493    0.0000 C   0  0  1  0  0  0
   17.1988    7.3599    0.0000 C   0  0
   16.4856    6.9493    0.0000 O   0  0
   15.7727    7.3599    0.0000 C   0  0
   15.7727    8.1839    0.0000 O   0  0
   17.4996    6.2363    0.0000 O   0  0
   16.7866    5.8243    0.0000 C   0  0
   16.7866    5.0000    0.0000 O   0  0
   16.0737    6.2363    0.0000 C   0  0
   15.0598    6.9493    0.0000 C   0  0
   18.6248    8.1832    0.0000 O   0  0
   19.2070    8.7655    0.0000 C   0  0
   19.2070    9.5888    0.0000 C   0  0
   19.9200    8.3537    0.0000 O   0  0
   15.3553    5.8243    0.0000 C   0  0
   14.6367    6.2363    0.0000 C   0  0
   13.9181    5.8243    0.0000 C   0  0
   13.1996    6.2363    0.0000 C   0  0
   12.4810    5.8243    0.0000 C   0  0
   11.7625    6.2363    0.0000 C   0  0
   11.0439    5.8243    0.0000 C   0  0
   10.3253    6.2363    0.0000 C   0  0
    9.6068    5.8243    0.0000 C   0  0
    8.8882    6.2363    0.0000 C   0  0
    8.1697    5.8243    0.0000 C   0  0
    7.4511    6.2363    0.0000 C   0  0
    6.7325    5.8243    0.0000 C   0  0
    6.0140    6.2363    0.0000 C   0  0
    5.2954    5.8243    0.0000 C   0  0
   14.3413    7.3599    0.0000 C   0  0
   13.6227    6.9493    0.0000 C   0  0
   12.9042    7.3599    0.0000 C   0  0
   12.1856    6.9493    0.0000 C   0  0
   11.4671    7.3599    0.0000 C   0  0
   10.7485    6.9493    0.0000 C   0  0
   10.0299    7.3599    0.0000 C   0  0
    9.3114    6.9493    0.0000 C   0  0
    8.5928    7.3599    0.0000 C   0  0
    7.8742    6.9493    0.0000 C   0  0
    7.1557    7.3599    0.0000 C   0  0
    6.4371    6.9493    0.0000 C   0  0
    5.7186    7.3599    0.0000 C   0  0
    5.0000    6.9493    0.0000 C   0  0
   18.4890   10.0005    0.0000 C   0  0
   17.7704    9.5889    0.0000 C   0  0
   17.0519   10.0005    0.0000 C   0  0
   16.3333    9.5889    0.0000 C   0  0
   15.6148   10.0005    0.0000 C   0  0
   14.8962    9.5889    0.0000 C   0  0
   14.1776   10.0005    0.0000 C   0  0
   13.4591   10.0005    0.0000 C   0  0
   12.7405    9.5889    0.0000 C   0  0
   12.0219   10.0005    0.0000 C   0  0
   11.3034    9.5889    0.0000 C   0  0
   10.5848   10.0005    0.0000 C   0  0
    9.8663    9.5889    0.0000 C   0  0
    9.1477   10.0005    0.0000 C   0  0
    8.4291    9.5889    0.0000 C   0  0
    7.7106   10.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010051

> <Synonyms>
LMGL03010051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010051

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22857

> <Molecular_Formula>
C54H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.76764

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.4072    7.3704    0.0000 C   0  0
   18.6909    6.9580    0.0000 C   0  0  1  0  0  0
   17.9748    7.3704    0.0000 C   0  0
   17.2585    6.9580    0.0000 O   0  0
   16.5424    7.3704    0.0000 C   0  0
   16.5424    8.1981    0.0000 O   0  0
   18.2770    6.2418    0.0000 O   0  0
   17.5608    5.8279    0.0000 C   0  0
   17.5608    5.0000    0.0000 O   0  0
   16.8448    6.2418    0.0000 C   0  0
   15.8263    6.9580    0.0000 C   0  0
   19.4072    8.1974    0.0000 O   0  0
   19.9919    8.7822    0.0000 C   0  0
   19.9919    9.6092    0.0000 C   0  0
   20.7082    8.3686    0.0000 O   0  0
   16.1231    5.8279    0.0000 C   0  0
   15.4014    6.2418    0.0000 C   0  0
   14.6796    5.8279    0.0000 C   0  0
   13.9578    6.2418    0.0000 C   0  0
   13.2361    5.8279    0.0000 C   0  0
   12.5143    6.2418    0.0000 C   0  0
   11.7926    5.8279    0.0000 C   0  0
   11.0708    5.8279    0.0000 C   0  0
   10.3490    6.2418    0.0000 C   0  0
    9.6273    5.8279    0.0000 C   0  0
    8.9055    6.2418    0.0000 C   0  0
    8.1838    5.8279    0.0000 C   0  0
    7.4620    6.2418    0.0000 C   0  0
    6.7402    5.8279    0.0000 C   0  0
    6.0185    6.2418    0.0000 C   0  0
   15.1046    7.3704    0.0000 C   0  0
   14.3829    6.9580    0.0000 C   0  0
   13.6611    7.3704    0.0000 C   0  0
   12.9394    6.9580    0.0000 C   0  0
   12.2176    7.3704    0.0000 C   0  0
   11.4958    6.9580    0.0000 C   0  0
   10.7741    7.3704    0.0000 C   0  0
   10.0523    7.3704    0.0000 C   0  0
    9.3306    6.9580    0.0000 C   0  0
    8.6088    7.3704    0.0000 C   0  0
    7.8870    6.9580    0.0000 C   0  0
    7.1653    7.3704    0.0000 C   0  0
    6.4435    6.9580    0.0000 C   0  0
    5.7218    7.3704    0.0000 C   0  0
    5.0000    6.9580    0.0000 C   0  0
   19.2708   10.0227    0.0000 C   0  0
   18.5490    9.6093    0.0000 C   0  0
   17.8273   10.0227    0.0000 C   0  0
   17.1055    9.6093    0.0000 C   0  0
   16.3837   10.0227    0.0000 C   0  0
   15.6620    9.6093    0.0000 C   0  0
   14.9402   10.0227    0.0000 C   0  0
   14.2185   10.0227    0.0000 C   0  0
   13.4967    9.6093    0.0000 C   0  0
   12.7750   10.0227    0.0000 C   0  0
   12.0532    9.6093    0.0000 C   0  0
   11.3314   10.0227    0.0000 C   0  0
   10.6097    9.6093    0.0000 C   0  0
    9.8879   10.0227    0.0000 C   0  0
    9.1662    9.6093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010055

> <Synonyms>
LMGL03010055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010055

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22858

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.7495    7.3815    0.0000 C   0  0
   18.0298    6.9671    0.0000 C   0  0  1  0  0  0
   17.3104    7.3815    0.0000 C   0  0
   16.5907    6.9671    0.0000 O   0  0
   15.8713    7.3815    0.0000 C   0  0
   15.8713    8.2130    0.0000 O   0  0
   17.6139    6.2476    0.0000 O   0  0
   16.8944    5.8318    0.0000 C   0  0
   16.8944    5.0000    0.0000 O   0  0
   16.1750    6.2476    0.0000 C   0  0
   15.1518    6.9671    0.0000 C   0  0
   18.7495    8.2123    0.0000 O   0  0
   19.3369    8.7999    0.0000 C   0  0
   19.3369    9.6308    0.0000 C   0  0
   20.0565    8.3844    0.0000 O   0  0
   15.4500    5.8318    0.0000 C   0  0
   14.7249    6.2476    0.0000 C   0  0
   13.9997    5.8318    0.0000 C   0  0
   13.2746    6.2476    0.0000 C   0  0
   12.5495    5.8318    0.0000 C   0  0
   11.8243    6.2476    0.0000 C   0  0
   11.0992    5.8318    0.0000 C   0  0
   10.3741    5.8318    0.0000 C   0  0
    9.6489    6.2476    0.0000 C   0  0
    8.9238    5.8318    0.0000 C   0  0
    8.1986    5.8318    0.0000 C   0  0
    7.4735    6.2476    0.0000 C   0  0
    6.7484    5.8318    0.0000 C   0  0
    6.0232    6.2476    0.0000 C   0  0
    5.2981    5.8318    0.0000 C   0  0
   14.4267    7.3815    0.0000 C   0  0
   13.7016    6.9671    0.0000 C   0  0
   12.9765    7.3815    0.0000 C   0  0
   12.2513    6.9671    0.0000 C   0  0
   11.5262    7.3815    0.0000 C   0  0
   10.8011    6.9671    0.0000 C   0  0
   10.0759    7.3815    0.0000 C   0  0
    9.3508    7.3815    0.0000 C   0  0
    8.6257    6.9671    0.0000 C   0  0
    7.9005    7.3815    0.0000 C   0  0
    7.1754    6.9671    0.0000 C   0  0
    6.4503    7.3815    0.0000 C   0  0
    5.7251    6.9671    0.0000 C   0  0
    5.0000    7.3815    0.0000 C   0  0
   18.6124   10.0462    0.0000 C   0  0
   17.8872    9.6309    0.0000 C   0  0
   17.1621   10.0462    0.0000 C   0  0
   16.4370    9.6309    0.0000 C   0  0
   15.7118   10.0462    0.0000 C   0  0
   14.9867    9.6309    0.0000 C   0  0
   14.2616   10.0462    0.0000 C   0  0
   13.5364   10.0462    0.0000 C   0  0
   12.8113    9.6309    0.0000 C   0  0
   12.0862   10.0462    0.0000 C   0  0
   11.3610   10.0462    0.0000 C   0  0
   10.6359    9.6309    0.0000 C   0  0
    9.9108   10.0462    0.0000 C   0  0
    9.1856    9.6309    0.0000 C   0  0
    8.4605   10.0462    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010056

> <Synonyms>
LMGL03010056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010056

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22859

> <Molecular_Formula>
C53H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.68939

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.4074    7.3704    0.0000 C   0  0
   18.6910    6.9580    0.0000 C   0  0  1  0  0  0
   17.9750    7.3704    0.0000 C   0  0
   17.2586    6.9580    0.0000 O   0  0
   16.5426    7.3704    0.0000 C   0  0
   16.5426    8.1981    0.0000 O   0  0
   18.2771    6.2418    0.0000 O   0  0
   17.5609    5.8279    0.0000 C   0  0
   17.5609    5.0000    0.0000 O   0  0
   16.8449    6.2418    0.0000 C   0  0
   15.8264    6.9580    0.0000 C   0  0
   19.4074    8.1974    0.0000 O   0  0
   19.9921    8.7823    0.0000 C   0  0
   19.9921    9.6093    0.0000 C   0  0
   20.7083    8.3686    0.0000 O   0  0
   16.1232    5.8279    0.0000 C   0  0
   15.4015    6.2418    0.0000 C   0  0
   14.6797    5.8279    0.0000 C   0  0
   13.9579    6.2418    0.0000 C   0  0
   13.2362    5.8279    0.0000 C   0  0
   12.5144    6.2418    0.0000 C   0  0
   11.7926    5.8279    0.0000 C   0  0
   11.0709    5.8279    0.0000 C   0  0
   10.3491    6.2418    0.0000 C   0  0
    9.6273    5.8279    0.0000 C   0  0
    8.9056    6.2418    0.0000 C   0  0
    8.1838    5.8279    0.0000 C   0  0
    7.4620    6.2418    0.0000 C   0  0
    6.7403    5.8279    0.0000 C   0  0
    6.0185    6.2418    0.0000 C   0  0
   15.1047    7.3704    0.0000 C   0  0
   14.3830    6.9580    0.0000 C   0  0
   13.6612    7.3704    0.0000 C   0  0
   12.9394    6.9580    0.0000 C   0  0
   12.2177    7.3704    0.0000 C   0  0
   11.4959    6.9580    0.0000 C   0  0
   10.7741    7.3704    0.0000 C   0  0
   10.0524    6.9580    0.0000 C   0  0
    9.3306    7.3704    0.0000 C   0  0
    8.6088    6.9580    0.0000 C   0  0
    7.8871    7.3704    0.0000 C   0  0
    7.1653    6.9580    0.0000 C   0  0
    6.4435    7.3704    0.0000 C   0  0
    5.7218    6.9580    0.0000 C   0  0
    5.0000    7.3704    0.0000 C   0  0
   19.2709   10.0228    0.0000 C   0  0
   18.5492    9.6094    0.0000 C   0  0
   17.8274   10.0228    0.0000 C   0  0
   17.1056    9.6094    0.0000 C   0  0
   16.3839   10.0228    0.0000 C   0  0
   15.6621    9.6094    0.0000 C   0  0
   14.9403   10.0228    0.0000 C   0  0
   14.2186   10.0228    0.0000 C   0  0
   13.4968    9.6094    0.0000 C   0  0
   12.7750   10.0228    0.0000 C   0  0
   12.0533   10.0228    0.0000 C   0  0
   11.3315    9.6094    0.0000 C   0  0
   10.6097   10.0228    0.0000 C   0  0
    9.8880    9.6094    0.0000 C   0  0
    9.1662   10.0228    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010057

> <Synonyms>
LMGL03010057

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010057

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22860

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6552    7.3651    0.0000 C   0  0
   17.9404    6.9536    0.0000 C   0  0  1  0  0  0
   17.2260    7.3651    0.0000 C   0  0
   16.5112    6.9536    0.0000 O   0  0
   15.7967    7.3651    0.0000 C   0  0
   15.7967    8.1910    0.0000 O   0  0
   17.5274    6.2391    0.0000 O   0  0
   16.8129    5.8261    0.0000 C   0  0
   16.8129    5.0000    0.0000 O   0  0
   16.0984    6.2391    0.0000 C   0  0
   15.0822    6.9536    0.0000 C   0  0
   18.6552    8.1903    0.0000 O   0  0
   19.2386    8.7739    0.0000 C   0  0
   19.2386    9.5990    0.0000 C   0  0
   19.9533    8.3612    0.0000 O   0  0
   15.3783    5.8261    0.0000 C   0  0
   14.6582    6.2391    0.0000 C   0  0
   13.9380    5.8261    0.0000 C   0  0
   13.2179    6.2391    0.0000 C   0  0
   12.4977    5.8261    0.0000 C   0  0
   11.7775    6.2391    0.0000 C   0  0
   11.0574    5.8261    0.0000 C   0  0
   10.3372    5.8261    0.0000 C   0  0
    9.6170    6.2391    0.0000 C   0  0
    8.8969    5.8261    0.0000 C   0  0
    8.1767    5.8261    0.0000 C   0  0
    7.4566    6.2391    0.0000 C   0  0
    6.7364    5.8261    0.0000 C   0  0
    6.0162    6.2391    0.0000 C   0  0
    5.2961    5.8261    0.0000 C   0  0
   14.3621    7.3651    0.0000 C   0  0
   13.6419    6.9536    0.0000 C   0  0
   12.9218    7.3651    0.0000 C   0  0
   12.2016    6.9536    0.0000 C   0  0
   11.4815    7.3651    0.0000 C   0  0
   10.7613    6.9536    0.0000 C   0  0
   10.0411    7.3651    0.0000 C   0  0
    9.3210    6.9536    0.0000 C   0  0
    8.6008    7.3651    0.0000 C   0  0
    7.8807    6.9536    0.0000 C   0  0
    7.1605    7.3651    0.0000 C   0  0
    6.4403    6.9536    0.0000 C   0  0
    5.7202    7.3651    0.0000 C   0  0
    5.0000    6.9536    0.0000 C   0  0
   18.5190   10.0116    0.0000 C   0  0
   17.7989    9.5991    0.0000 C   0  0
   17.0787   10.0116    0.0000 C   0  0
   16.3586    9.5991    0.0000 C   0  0
   15.6384   10.0116    0.0000 C   0  0
   14.9182    9.5991    0.0000 C   0  0
   14.1981   10.0116    0.0000 C   0  0
   13.4779    9.5991    0.0000 C   0  0
   12.7577   10.0116    0.0000 C   0  0
   12.0376    9.5991    0.0000 C   0  0
   11.3174   10.0116    0.0000 C   0  0
   10.5973    9.5991    0.0000 C   0  0
    9.8771   10.0116    0.0000 C   0  0
    9.1569    9.5991    0.0000 C   0  0
    8.4368   10.0116    0.0000 C   0  0
    7.7166    9.5991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010058

> <Synonyms>
LMGL03010058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010058

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22861

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6550    7.3651    0.0000 C   0  0
   17.9402    6.9536    0.0000 C   0  0  1  0  0  0
   17.2258    7.3651    0.0000 C   0  0
   16.5110    6.9536    0.0000 O   0  0
   15.7966    7.3651    0.0000 C   0  0
   15.7966    8.1910    0.0000 O   0  0
   17.5272    6.2391    0.0000 O   0  0
   16.8127    5.8261    0.0000 C   0  0
   16.8127    5.0000    0.0000 O   0  0
   16.0982    6.2391    0.0000 C   0  0
   15.0820    6.9536    0.0000 C   0  0
   18.6550    8.1903    0.0000 O   0  0
   19.2384    8.7738    0.0000 C   0  0
   19.2384    9.5990    0.0000 C   0  0
   19.9530    8.3611    0.0000 O   0  0
   15.3782    5.8261    0.0000 C   0  0
   14.6580    6.2391    0.0000 C   0  0
   13.9379    5.8261    0.0000 C   0  0
   13.2177    6.2391    0.0000 C   0  0
   12.4976    5.8261    0.0000 C   0  0
   11.7774    6.2391    0.0000 C   0  0
   11.0573    5.8261    0.0000 C   0  0
   10.3371    5.8261    0.0000 C   0  0
    9.6170    6.2391    0.0000 C   0  0
    8.8968    5.8261    0.0000 C   0  0
    8.1767    6.2391    0.0000 C   0  0
    7.4565    5.8261    0.0000 C   0  0
    6.7364    6.2391    0.0000 C   0  0
    6.0162    5.8261    0.0000 C   0  0
    5.2961    6.2391    0.0000 C   0  0
   14.3620    7.3651    0.0000 C   0  0
   13.6418    6.9536    0.0000 C   0  0
   12.9217    7.3651    0.0000 C   0  0
   12.2015    6.9536    0.0000 C   0  0
   11.4814    7.3651    0.0000 C   0  0
   10.7612    6.9536    0.0000 C   0  0
   10.0411    7.3651    0.0000 C   0  0
    9.3209    7.3651    0.0000 C   0  0
    8.6008    6.9536    0.0000 C   0  0
    7.8806    7.3651    0.0000 C   0  0
    7.1605    6.9536    0.0000 C   0  0
    6.4403    7.3651    0.0000 C   0  0
    5.7202    6.9536    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   18.5188   10.0116    0.0000 C   0  0
   17.7987    9.5991    0.0000 C   0  0
   17.0785   10.0116    0.0000 C   0  0
   16.3584    9.5991    0.0000 C   0  0
   15.6382   10.0116    0.0000 C   0  0
   14.9181    9.5991    0.0000 C   0  0
   14.1979   10.0116    0.0000 C   0  0
   13.4778    9.5991    0.0000 C   0  0
   12.7576   10.0116    0.0000 C   0  0
   12.0375    9.5991    0.0000 C   0  0
   11.3173   10.0116    0.0000 C   0  0
   10.5972    9.5991    0.0000 C   0  0
    9.8770   10.0116    0.0000 C   0  0
    9.1569    9.5991    0.0000 C   0  0
    8.4367   10.0116    0.0000 C   0  0
    7.7166    9.5991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010059

> <Synonyms>
LMGL03010059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010059

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22862

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3115    7.3546    0.0000 C   0  0
   18.5999    6.9450    0.0000 C   0  0  1  0  0  0
   17.8886    7.3546    0.0000 C   0  0
   17.1770    6.9450    0.0000 O   0  0
   16.4658    7.3546    0.0000 C   0  0
   16.4658    8.1768    0.0000 O   0  0
   18.1888    6.2336    0.0000 O   0  0
   17.4774    5.8224    0.0000 C   0  0
   17.4774    5.0000    0.0000 O   0  0
   16.7661    6.2336    0.0000 C   0  0
   15.7544    6.9450    0.0000 C   0  0
   19.3115    8.1762    0.0000 O   0  0
   19.8923    8.7571    0.0000 C   0  0
   19.8923    9.5786    0.0000 C   0  0
   20.6038    8.3462    0.0000 O   0  0
   16.0492    5.8224    0.0000 C   0  0
   15.3323    6.2336    0.0000 C   0  0
   14.6153    5.8224    0.0000 C   0  0
   13.8983    6.2336    0.0000 C   0  0
   13.1814    5.8224    0.0000 C   0  0
   12.4644    6.2336    0.0000 C   0  0
   11.7474    5.8224    0.0000 C   0  0
   11.0305    6.2336    0.0000 C   0  0
   10.3135    5.8224    0.0000 C   0  0
    9.5965    6.2336    0.0000 C   0  0
    8.8796    5.8224    0.0000 C   0  0
    8.1626    6.2336    0.0000 C   0  0
    7.4456    5.8224    0.0000 C   0  0
    6.7287    6.2336    0.0000 C   0  0
    6.0117    5.8224    0.0000 C   0  0
   15.0375    7.3546    0.0000 C   0  0
   14.3205    6.9450    0.0000 C   0  0
   13.6036    7.3546    0.0000 C   0  0
   12.8866    6.9450    0.0000 C   0  0
   12.1696    7.3546    0.0000 C   0  0
   11.4527    6.9450    0.0000 C   0  0
   10.7357    7.3546    0.0000 C   0  0
   10.0188    6.9450    0.0000 C   0  0
    9.3018    7.3546    0.0000 C   0  0
    8.5848    6.9450    0.0000 C   0  0
    7.8679    7.3546    0.0000 C   0  0
    7.1509    6.9450    0.0000 C   0  0
    6.4339    7.3546    0.0000 C   0  0
    5.7170    6.9450    0.0000 C   0  0
    5.0000    7.3546    0.0000 C   0  0
   19.1760    9.9894    0.0000 C   0  0
   18.4590    9.5787    0.0000 C   0  0
   17.7421    9.9894    0.0000 C   0  0
   17.0251    9.5787    0.0000 C   0  0
   16.3081    9.9894    0.0000 C   0  0
   15.5912    9.5787    0.0000 C   0  0
   14.8742    9.9894    0.0000 C   0  0
   14.1572    9.5787    0.0000 C   0  0
   13.4403    9.9894    0.0000 C   0  0
   12.7233    9.5787    0.0000 C   0  0
   12.0063    9.9894    0.0000 C   0  0
   11.2894    9.5787    0.0000 C   0  0
   10.5724    9.9894    0.0000 C   0  0
    9.8554    9.5787    0.0000 C   0  0
    9.1385    9.9894    0.0000 C   0  0
    8.4215    9.5787    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010060

> <Synonyms>
LMGL03010060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010060

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22863

> <Molecular_Formula>
C55H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.79894

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6551    7.3651    0.0000 C   0  0
   17.9404    6.9536    0.0000 C   0  0  1  0  0  0
   17.2259    7.3651    0.0000 C   0  0
   16.5111    6.9536    0.0000 O   0  0
   15.7967    7.3651    0.0000 C   0  0
   15.7967    8.1910    0.0000 O   0  0
   17.5274    6.2391    0.0000 O   0  0
   16.8128    5.8261    0.0000 C   0  0
   16.8128    5.0000    0.0000 O   0  0
   16.0983    6.2391    0.0000 C   0  0
   15.0821    6.9536    0.0000 C   0  0
   18.6551    8.1903    0.0000 O   0  0
   19.2385    8.7738    0.0000 C   0  0
   19.2385    9.5990    0.0000 C   0  0
   19.9532    8.3611    0.0000 O   0  0
   15.3783    5.8261    0.0000 C   0  0
   14.6581    6.2391    0.0000 C   0  0
   13.9380    5.8261    0.0000 C   0  0
   13.2178    6.2391    0.0000 C   0  0
   12.4977    5.8261    0.0000 C   0  0
   11.7775    6.2391    0.0000 C   0  0
   11.0573    5.8261    0.0000 C   0  0
   10.3372    5.8261    0.0000 C   0  0
    9.6170    6.2391    0.0000 C   0  0
    8.8969    5.8261    0.0000 C   0  0
    8.1767    6.2391    0.0000 C   0  0
    7.4565    5.8261    0.0000 C   0  0
    6.7364    6.2391    0.0000 C   0  0
    6.0162    5.8261    0.0000 C   0  0
    5.2961    6.2391    0.0000 C   0  0
   14.3621    7.3651    0.0000 C   0  0
   13.6419    6.9536    0.0000 C   0  0
   12.9217    7.3651    0.0000 C   0  0
   12.2016    6.9536    0.0000 C   0  0
   11.4814    7.3651    0.0000 C   0  0
   10.7613    6.9536    0.0000 C   0  0
   10.0411    7.3651    0.0000 C   0  0
    9.3210    6.9536    0.0000 C   0  0
    8.6008    7.3651    0.0000 C   0  0
    7.8806    6.9536    0.0000 C   0  0
    7.1605    7.3651    0.0000 C   0  0
    6.4403    6.9536    0.0000 C   0  0
    5.7202    7.3651    0.0000 C   0  0
    5.0000    6.9536    0.0000 C   0  0
   18.5190   10.0116    0.0000 C   0  0
   17.7988    9.5991    0.0000 C   0  0
   17.0787   10.0116    0.0000 C   0  0
   16.3585    9.5991    0.0000 C   0  0
   15.6383   10.0116    0.0000 C   0  0
   14.9182    9.5991    0.0000 C   0  0
   14.1980   10.0116    0.0000 C   0  0
   13.4779   10.0116    0.0000 C   0  0
   12.7577    9.5991    0.0000 C   0  0
   12.0376   10.0116    0.0000 C   0  0
   11.3174    9.5991    0.0000 C   0  0
   10.5972   10.0116    0.0000 C   0  0
    9.8771    9.5991    0.0000 C   0  0
    9.1569   10.0116    0.0000 C   0  0
    8.4368    9.5991    0.0000 C   0  0
    7.7166   10.0116    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010061

> <Synonyms>
LMGL03010061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010061

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22864

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6549    7.3651    0.0000 C   0  0
   17.9402    6.9536    0.0000 C   0  0  1  0  0  0
   17.2257    7.3651    0.0000 C   0  0
   16.5110    6.9536    0.0000 O   0  0
   15.7965    7.3651    0.0000 C   0  0
   15.7965    8.1910    0.0000 O   0  0
   17.5272    6.2391    0.0000 O   0  0
   16.8126    5.8261    0.0000 C   0  0
   16.8126    5.0000    0.0000 O   0  0
   16.0982    6.2391    0.0000 C   0  0
   15.0820    6.9536    0.0000 C   0  0
   18.6549    8.1903    0.0000 O   0  0
   19.2383    8.7738    0.0000 C   0  0
   19.2383    9.5989    0.0000 C   0  0
   19.9530    8.3611    0.0000 O   0  0
   15.3781    5.8261    0.0000 C   0  0
   14.6580    6.2391    0.0000 C   0  0
   13.9378    5.8261    0.0000 C   0  0
   13.2177    6.2391    0.0000 C   0  0
   12.4975    5.8261    0.0000 C   0  0
   11.7774    6.2391    0.0000 C   0  0
   11.0572    5.8261    0.0000 C   0  0
   10.3371    6.2391    0.0000 C   0  0
    9.6169    5.8261    0.0000 C   0  0
    8.8968    6.2391    0.0000 C   0  0
    8.1767    5.8261    0.0000 C   0  0
    7.4565    6.2391    0.0000 C   0  0
    6.7364    5.8261    0.0000 C   0  0
    6.0162    6.2391    0.0000 C   0  0
    5.2961    5.8261    0.0000 C   0  0
   14.3619    7.3651    0.0000 C   0  0
   13.6418    6.9536    0.0000 C   0  0
   12.9216    7.3651    0.0000 C   0  0
   12.2015    6.9536    0.0000 C   0  0
   11.4813    7.3651    0.0000 C   0  0
   10.7612    6.9536    0.0000 C   0  0
   10.0410    7.3651    0.0000 C   0  0
    9.3209    7.3651    0.0000 C   0  0
    8.6007    6.9536    0.0000 C   0  0
    7.8806    7.3651    0.0000 C   0  0
    7.1604    6.9536    0.0000 C   0  0
    6.4403    7.3651    0.0000 C   0  0
    5.7201    6.9536    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   18.5188   10.0115    0.0000 C   0  0
   17.7986    9.5990    0.0000 C   0  0
   17.0785   10.0115    0.0000 C   0  0
   16.3583    9.5990    0.0000 C   0  0
   15.6382   10.0115    0.0000 C   0  0
   14.9180    9.5990    0.0000 C   0  0
   14.1979   10.0115    0.0000 C   0  0
   13.4777   10.0115    0.0000 C   0  0
   12.7576    9.5990    0.0000 C   0  0
   12.0374   10.0115    0.0000 C   0  0
   11.3173    9.5990    0.0000 C   0  0
   10.5971   10.0115    0.0000 C   0  0
    9.8770    9.5990    0.0000 C   0  0
    9.1569   10.0115    0.0000 C   0  0
    8.4367    9.5990    0.0000 C   0  0
    7.7166   10.0115    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010062

> <Synonyms>
LMGL03010062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010062

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22865

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6550    7.3651    0.0000 C   0  0
   17.9403    6.9536    0.0000 C   0  0  1  0  0  0
   17.2258    7.3651    0.0000 C   0  0
   16.5111    6.9536    0.0000 O   0  0
   15.7966    7.3651    0.0000 C   0  0
   15.7966    8.1910    0.0000 O   0  0
   17.5273    6.2391    0.0000 O   0  0
   16.8127    5.8261    0.0000 C   0  0
   16.8127    5.0000    0.0000 O   0  0
   16.0983    6.2391    0.0000 C   0  0
   15.0821    6.9536    0.0000 C   0  0
   18.6550    8.1903    0.0000 O   0  0
   19.2385    8.7738    0.0000 C   0  0
   19.2385    9.5990    0.0000 C   0  0
   19.9531    8.3611    0.0000 O   0  0
   15.3782    5.8261    0.0000 C   0  0
   14.6581    6.2391    0.0000 C   0  0
   13.9379    5.8261    0.0000 C   0  0
   13.2178    6.2391    0.0000 C   0  0
   12.4976    5.8261    0.0000 C   0  0
   11.7775    6.2391    0.0000 C   0  0
   11.0573    5.8261    0.0000 C   0  0
   10.3372    6.2391    0.0000 C   0  0
    9.6170    5.8261    0.0000 C   0  0
    8.8968    6.2391    0.0000 C   0  0
    8.1767    5.8261    0.0000 C   0  0
    7.4565    6.2391    0.0000 C   0  0
    6.7364    5.8261    0.0000 C   0  0
    6.0162    6.2391    0.0000 C   0  0
    5.2961    5.8261    0.0000 C   0  0
   14.3620    7.3651    0.0000 C   0  0
   13.6419    6.9536    0.0000 C   0  0
   12.9217    7.3651    0.0000 C   0  0
   12.2016    6.9536    0.0000 C   0  0
   11.4814    7.3651    0.0000 C   0  0
   10.7612    6.9536    0.0000 C   0  0
   10.0411    7.3651    0.0000 C   0  0
    9.3209    6.9536    0.0000 C   0  0
    8.6008    7.3651    0.0000 C   0  0
    7.8806    6.9536    0.0000 C   0  0
    7.1605    7.3651    0.0000 C   0  0
    6.4403    6.9536    0.0000 C   0  0
    5.7202    7.3651    0.0000 C   0  0
    5.0000    6.9536    0.0000 C   0  0
   18.5189   10.0116    0.0000 C   0  0
   17.7988    9.5991    0.0000 C   0  0
   17.0786   10.0116    0.0000 C   0  0
   16.3584    9.5991    0.0000 C   0  0
   15.6383   10.0116    0.0000 C   0  0
   14.9181    9.5991    0.0000 C   0  0
   14.1980   10.0116    0.0000 C   0  0
   13.4778   10.0116    0.0000 C   0  0
   12.7577    9.5991    0.0000 C   0  0
   12.0375   10.0116    0.0000 C   0  0
   11.3174   10.0116    0.0000 C   0  0
   10.5972    9.5991    0.0000 C   0  0
    9.8771   10.0116    0.0000 C   0  0
    9.1569    9.5991    0.0000 C   0  0
    8.4367   10.0116    0.0000 C   0  0
    7.7166    9.5991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010063

> <Synonyms>
LMGL03010063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010063

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22866

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.7184    7.3761    0.0000 C   0  0
   18.0004    6.9627    0.0000 C   0  0  1  0  0  0
   17.2826    7.3761    0.0000 C   0  0
   16.5645    6.9627    0.0000 O   0  0
   15.8468    7.3761    0.0000 C   0  0
   15.8468    8.2058    0.0000 O   0  0
   17.5855    6.2448    0.0000 O   0  0
   16.8676    5.8299    0.0000 C   0  0
   16.8676    5.0000    0.0000 O   0  0
   16.1498    6.2448    0.0000 C   0  0
   15.1289    6.9627    0.0000 C   0  0
   18.7184    8.2051    0.0000 O   0  0
   19.3046    8.7913    0.0000 C   0  0
   19.3046    9.6203    0.0000 C   0  0
   20.0225    8.3767    0.0000 O   0  0
   15.4264    5.8299    0.0000 C   0  0
   14.7029    6.2448    0.0000 C   0  0
   13.9794    5.8299    0.0000 C   0  0
   13.2559    6.2448    0.0000 C   0  0
   12.5324    5.8299    0.0000 C   0  0
   11.8089    6.2448    0.0000 C   0  0
   11.0854    5.8299    0.0000 C   0  0
   10.3619    5.8299    0.0000 C   0  0
    9.6384    6.2448    0.0000 C   0  0
    8.9149    5.8299    0.0000 C   0  0
    8.1914    6.2448    0.0000 C   0  0
    7.4679    5.8299    0.0000 C   0  0
    6.7444    6.2448    0.0000 C   0  0
    6.0209    5.8299    0.0000 C   0  0
   14.4055    7.3761    0.0000 C   0  0
   13.6820    6.9627    0.0000 C   0  0
   12.9585    7.3761    0.0000 C   0  0
   12.2350    6.9627    0.0000 C   0  0
   11.5115    7.3761    0.0000 C   0  0
   10.7880    6.9627    0.0000 C   0  0
   10.0645    7.3761    0.0000 C   0  0
    9.3410    6.9627    0.0000 C   0  0
    8.6175    7.3761    0.0000 C   0  0
    7.8940    6.9627    0.0000 C   0  0
    7.1705    7.3761    0.0000 C   0  0
    6.4470    6.9627    0.0000 C   0  0
    5.7235    7.3761    0.0000 C   0  0
    5.0000    6.9627    0.0000 C   0  0
   18.5817   10.0348    0.0000 C   0  0
   17.8582    9.6204    0.0000 C   0  0
   17.1347   10.0348    0.0000 C   0  0
   16.4112    9.6204    0.0000 C   0  0
   15.6877   10.0348    0.0000 C   0  0
   14.9642    9.6204    0.0000 C   0  0
   14.2407   10.0348    0.0000 C   0  0
   13.5172   10.0348    0.0000 C   0  0
   12.7937    9.6204    0.0000 C   0  0
   12.0702   10.0348    0.0000 C   0  0
   11.3467   10.0348    0.0000 C   0  0
   10.6232    9.6204    0.0000 C   0  0
    9.8997   10.0348    0.0000 C   0  0
    9.1762   10.0348    0.0000 C   0  0
    8.4527    9.6204    0.0000 C   0  0
    7.7292   10.0348    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010065

> <Synonyms>
LMGL03010065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010065

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22867

> <Molecular_Formula>
C53H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.70504

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.5948    7.3547    0.0000 C   0  0
   17.8832    6.9450    0.0000 C   0  0  1  0  0  0
   17.1719    7.3547    0.0000 C   0  0
   16.4603    6.9450    0.0000 O   0  0
   15.7490    7.3547    0.0000 C   0  0
   15.7490    8.1769    0.0000 O   0  0
   17.4720    6.2336    0.0000 O   0  0
   16.7606    5.8224    0.0000 C   0  0
   16.7606    5.0000    0.0000 O   0  0
   16.0493    6.2336    0.0000 C   0  0
   15.0376    6.9450    0.0000 C   0  0
   18.5948    8.1762    0.0000 O   0  0
   19.1757    8.7572    0.0000 C   0  0
   19.1757    9.5787    0.0000 C   0  0
   19.8872    8.3463    0.0000 O   0  0
   15.3325    5.8224    0.0000 C   0  0
   14.6155    6.2336    0.0000 C   0  0
   13.8985    5.8224    0.0000 C   0  0
   13.1815    6.2336    0.0000 C   0  0
   12.4645    5.8224    0.0000 C   0  0
   11.7476    6.2336    0.0000 C   0  0
   11.0306    5.8224    0.0000 C   0  0
   10.3136    6.2336    0.0000 C   0  0
    9.5966    5.8224    0.0000 C   0  0
    8.8797    6.2336    0.0000 C   0  0
    8.1627    5.8224    0.0000 C   0  0
    7.4457    6.2336    0.0000 C   0  0
    6.7287    5.8224    0.0000 C   0  0
    6.0117    6.2336    0.0000 C   0  0
   14.3207    7.3547    0.0000 C   0  0
   13.6037    6.9450    0.0000 C   0  0
   12.8868    7.3547    0.0000 C   0  0
   12.1698    6.9450    0.0000 C   0  0
   11.4528    7.3547    0.0000 C   0  0
   10.7358    6.9450    0.0000 C   0  0
   10.0189    7.3547    0.0000 C   0  0
    9.3019    6.9450    0.0000 C   0  0
    8.5849    7.3547    0.0000 C   0  0
    7.8679    6.9450    0.0000 C   0  0
    7.1509    7.3547    0.0000 C   0  0
    6.4340    6.9450    0.0000 C   0  0
    5.7170    7.3547    0.0000 C   0  0
    5.0000    6.9450    0.0000 C   0  0
   18.4593    9.9895    0.0000 C   0  0
   17.7423    9.5788    0.0000 C   0  0
   17.0253    9.9895    0.0000 C   0  0
   16.3084    9.5788    0.0000 C   0  0
   15.5914    9.9895    0.0000 C   0  0
   14.8744    9.5788    0.0000 C   0  0
   14.1574    9.9895    0.0000 C   0  0
   13.4404    9.5788    0.0000 C   0  0
   12.7235    9.9895    0.0000 C   0  0
   12.0065    9.5788    0.0000 C   0  0
   11.2895    9.9895    0.0000 C   0  0
   10.5725    9.5788    0.0000 C   0  0
    9.8555    9.9895    0.0000 C   0  0
    9.1386    9.5788    0.0000 C   0  0
    8.4216    9.9895    0.0000 C   0  0
    7.7046    9.5788    0.0000 C   0  0
    6.9876    9.9895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010066

> <Synonyms>
LMGL03010066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010066

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22868

> <Molecular_Formula>
C54H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.78329

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.4395    7.3757    0.0000 C   0  0
   18.7216    6.9624    0.0000 C   0  0  1  0  0  0
   18.0039    7.3757    0.0000 C   0  0
   17.2860    6.9624    0.0000 O   0  0
   16.5683    7.3757    0.0000 C   0  0
   16.5683    8.2053    0.0000 O   0  0
   18.3067    6.2446    0.0000 O   0  0
   17.5890    5.8298    0.0000 C   0  0
   17.5890    5.0000    0.0000 O   0  0
   16.8713    6.2446    0.0000 C   0  0
   15.8506    6.9624    0.0000 C   0  0
   19.4395    8.2046    0.0000 O   0  0
   20.0256    8.7907    0.0000 C   0  0
   20.0256    9.6196    0.0000 C   0  0
   20.7434    8.3762    0.0000 O   0  0
   16.1481    5.8298    0.0000 C   0  0
   15.4247    6.2446    0.0000 C   0  0
   14.7013    5.8298    0.0000 C   0  0
   13.9779    6.2446    0.0000 C   0  0
   13.2545    5.8298    0.0000 C   0  0
   12.5312    6.2446    0.0000 C   0  0
   11.8078    5.8298    0.0000 C   0  0
   11.0844    5.8298    0.0000 C   0  0
   10.3610    6.2446    0.0000 C   0  0
    9.6377    5.8298    0.0000 C   0  0
    8.9143    5.8298    0.0000 C   0  0
    8.1909    6.2446    0.0000 C   0  0
    7.4675    5.8298    0.0000 C   0  0
    6.7441    6.2446    0.0000 C   0  0
    6.0208    5.8298    0.0000 C   0  0
   15.1273    7.3757    0.0000 C   0  0
   14.4039    6.9624    0.0000 C   0  0
   13.6805    7.3757    0.0000 C   0  0
   12.9572    6.9624    0.0000 C   0  0
   12.2338    7.3757    0.0000 C   0  0
   11.5104    6.9624    0.0000 C   0  0
   10.7870    7.3757    0.0000 C   0  0
   10.0636    6.9624    0.0000 C   0  0
    9.3403    7.3757    0.0000 C   0  0
    8.6169    6.9624    0.0000 C   0  0
    7.8935    7.3757    0.0000 C   0  0
    7.1701    6.9624    0.0000 C   0  0
    6.4468    7.3757    0.0000 C   0  0
    5.7234    6.9624    0.0000 C   0  0
    5.0000    7.3757    0.0000 C   0  0
   19.3028   10.0340    0.0000 C   0  0
   18.5794    9.6197    0.0000 C   0  0
   17.8560   10.0340    0.0000 C   0  0
   17.1327    9.6197    0.0000 C   0  0
   16.4093   10.0340    0.0000 C   0  0
   15.6859    9.6197    0.0000 C   0  0
   14.9625   10.0340    0.0000 C   0  0
   14.2391   10.0340    0.0000 C   0  0
   13.5158    9.6197    0.0000 C   0  0
   12.7924   10.0340    0.0000 C   0  0
   12.0690   10.0340    0.0000 C   0  0
   11.3456    9.6197    0.0000 C   0  0
   10.6223   10.0340    0.0000 C   0  0
    9.8989    9.6197    0.0000 C   0  0
    9.1755   10.0340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010067

> <Synonyms>
LMGL03010067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010067

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22869

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.4393    7.3757    0.0000 C   0  0
   18.7214    6.9623    0.0000 C   0  0  1  0  0  0
   18.0037    7.3757    0.0000 C   0  0
   17.2858    6.9623    0.0000 O   0  0
   16.5681    7.3757    0.0000 C   0  0
   16.5681    8.2052    0.0000 O   0  0
   18.3065    6.2446    0.0000 O   0  0
   17.5888    5.8298    0.0000 C   0  0
   17.5888    5.0000    0.0000 O   0  0
   16.8712    6.2446    0.0000 C   0  0
   15.8504    6.9623    0.0000 C   0  0
   19.4393    8.2045    0.0000 O   0  0
   20.0253    8.7906    0.0000 C   0  0
   20.0253    9.6195    0.0000 C   0  0
   20.7432    8.3761    0.0000 O   0  0
   16.1479    5.8298    0.0000 C   0  0
   15.4245    6.2446    0.0000 C   0  0
   14.7012    5.8298    0.0000 C   0  0
   13.9778    6.2446    0.0000 C   0  0
   13.2544    5.8298    0.0000 C   0  0
   12.5311    6.2446    0.0000 C   0  0
   11.8077    5.8298    0.0000 C   0  0
   11.0843    5.8298    0.0000 C   0  0
   10.3610    6.2446    0.0000 C   0  0
    9.6376    5.8298    0.0000 C   0  0
    8.9142    6.2446    0.0000 C   0  0
    8.1909    5.8298    0.0000 C   0  0
    7.4675    6.2446    0.0000 C   0  0
    6.7441    5.8298    0.0000 C   0  0
    6.0208    6.2446    0.0000 C   0  0
   15.1271    7.3757    0.0000 C   0  0
   14.4038    6.9623    0.0000 C   0  0
   13.6804    7.3757    0.0000 C   0  0
   12.9570    6.9623    0.0000 C   0  0
   12.2337    7.3757    0.0000 C   0  0
   11.5103    6.9623    0.0000 C   0  0
   10.7869    7.3757    0.0000 C   0  0
   10.0636    7.3757    0.0000 C   0  0
    9.3402    6.9623    0.0000 C   0  0
    8.6168    7.3757    0.0000 C   0  0
    7.8935    6.9623    0.0000 C   0  0
    7.1701    7.3757    0.0000 C   0  0
    6.4467    6.9623    0.0000 C   0  0
    5.7234    7.3757    0.0000 C   0  0
    5.0000    6.9623    0.0000 C   0  0
   19.3026   10.0339    0.0000 C   0  0
   18.5792    9.6196    0.0000 C   0  0
   17.8558   10.0339    0.0000 C   0  0
   17.1325    9.6196    0.0000 C   0  0
   16.4091   10.0339    0.0000 C   0  0
   15.6857    9.6196    0.0000 C   0  0
   14.9624   10.0339    0.0000 C   0  0
   14.2390   10.0339    0.0000 C   0  0
   13.5156    9.6196    0.0000 C   0  0
   12.7923   10.0339    0.0000 C   0  0
   12.0689   10.0339    0.0000 C   0  0
   11.3455    9.6196    0.0000 C   0  0
   10.6222   10.0339    0.0000 C   0  0
    9.8988    9.6196    0.0000 C   0  0
    9.1754   10.0339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010068

> <Synonyms>
LMGL03010068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010068

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22870

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.0165    7.3546    0.0000 C   0  0
   18.3050    6.9449    0.0000 C   0  0  1  0  0  0
   17.5937    7.3546    0.0000 C   0  0
   16.8821    6.9449    0.0000 O   0  0
   16.1708    7.3546    0.0000 C   0  0
   16.1708    8.1768    0.0000 O   0  0
   17.8938    6.2336    0.0000 O   0  0
   17.1824    5.8224    0.0000 C   0  0
   17.1824    5.0000    0.0000 O   0  0
   16.4712    6.2336    0.0000 C   0  0
   15.4595    6.9449    0.0000 C   0  0
   19.0165    8.1761    0.0000 O   0  0
   19.5974    8.7570    0.0000 C   0  0
   19.5974    9.5785    0.0000 C   0  0
   20.3089    8.3462    0.0000 O   0  0
   15.7543    5.8224    0.0000 C   0  0
   15.0374    6.2336    0.0000 C   0  0
   14.3204    5.8224    0.0000 C   0  0
   13.6034    6.2336    0.0000 C   0  0
   12.8865    5.8224    0.0000 C   0  0
   12.1695    6.2336    0.0000 C   0  0
   11.4526    5.8224    0.0000 C   0  0
   10.7356    6.2336    0.0000 C   0  0
   10.0187    5.8224    0.0000 C   0  0
    9.3017    6.2336    0.0000 C   0  0
    8.5848    5.8224    0.0000 C   0  0
    7.8678    6.2336    0.0000 C   0  0
    7.1509    5.8224    0.0000 C   0  0
    6.4339    6.2336    0.0000 C   0  0
    5.7170    5.8224    0.0000 C   0  0
    5.0000    6.2336    0.0000 C   0  0
   14.7426    7.3546    0.0000 C   0  0
   14.0257    6.9449    0.0000 C   0  0
   13.3087    7.3546    0.0000 C   0  0
   12.5917    6.9449    0.0000 C   0  0
   11.8748    7.3546    0.0000 C   0  0
   11.1578    6.9449    0.0000 C   0  0
   10.4409    7.3546    0.0000 C   0  0
    9.7239    6.9449    0.0000 C   0  0
    9.0070    7.3546    0.0000 C   0  0
    8.2900    6.9449    0.0000 C   0  0
    7.5731    7.3546    0.0000 C   0  0
    6.8561    6.9449    0.0000 C   0  0
    6.1392    7.3546    0.0000 C   0  0
    5.4222    6.9449    0.0000 C   0  0
   18.8810    9.9893    0.0000 C   0  0
   18.1641    9.5786    0.0000 C   0  0
   17.4471    9.9893    0.0000 C   0  0
   16.7302    9.5786    0.0000 C   0  0
   16.0132    9.9893    0.0000 C   0  0
   15.2963    9.5786    0.0000 C   0  0
   14.5793    9.9893    0.0000 C   0  0
   13.8623    9.5786    0.0000 C   0  0
   13.1454    9.9893    0.0000 C   0  0
   12.4284    9.5786    0.0000 C   0  0
   11.7115    9.9893    0.0000 C   0  0
   10.9945    9.5786    0.0000 C   0  0
   10.2776    9.9893    0.0000 C   0  0
    9.5606    9.5786    0.0000 C   0  0
    8.8437    9.9893    0.0000 C   0  0
    8.1267    9.5786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010069

> <Synonyms>
LMGL03010069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010069

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22871

> <Molecular_Formula>
C55H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.79894

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6854    7.3704    0.0000 C   0  0
   17.9690    6.9580    0.0000 C   0  0  1  0  0  0
   17.2530    7.3704    0.0000 C   0  0
   16.5367    6.9580    0.0000 O   0  0
   15.8206    7.3704    0.0000 C   0  0
   15.8206    8.1981    0.0000 O   0  0
   17.5551    6.2418    0.0000 O   0  0
   16.8390    5.8279    0.0000 C   0  0
   16.8390    5.0000    0.0000 O   0  0
   16.1230    6.2418    0.0000 C   0  0
   15.1045    6.9580    0.0000 C   0  0
   18.6854    8.1974    0.0000 O   0  0
   19.2701    8.7822    0.0000 C   0  0
   19.2701    9.6092    0.0000 C   0  0
   19.9864    8.3686    0.0000 O   0  0
   15.4013    5.8279    0.0000 C   0  0
   14.6795    6.2418    0.0000 C   0  0
   13.9578    5.8279    0.0000 C   0  0
   13.2360    6.2418    0.0000 C   0  0
   12.5143    5.8279    0.0000 C   0  0
   11.7925    6.2418    0.0000 C   0  0
   11.0708    5.8279    0.0000 C   0  0
   10.3490    5.8279    0.0000 C   0  0
    9.6273    6.2418    0.0000 C   0  0
    8.9055    5.8279    0.0000 C   0  0
    8.1837    5.8279    0.0000 C   0  0
    7.4620    6.2418    0.0000 C   0  0
    6.7402    5.8279    0.0000 C   0  0
    6.0185    6.2418    0.0000 C   0  0
    5.2967    5.8279    0.0000 C   0  0
   14.3828    7.3704    0.0000 C   0  0
   13.6611    6.9580    0.0000 C   0  0
   12.9393    7.3704    0.0000 C   0  0
   12.2176    6.9580    0.0000 C   0  0
   11.4958    7.3704    0.0000 C   0  0
   10.7740    6.9580    0.0000 C   0  0
   10.0523    7.3704    0.0000 C   0  0
    9.3305    7.3704    0.0000 C   0  0
    8.6088    6.9580    0.0000 C   0  0
    7.8870    7.3704    0.0000 C   0  0
    7.1653    6.9580    0.0000 C   0  0
    6.4435    7.3704    0.0000 C   0  0
    5.7218    6.9580    0.0000 C   0  0
    5.0000    7.3704    0.0000 C   0  0
   18.5490   10.0227    0.0000 C   0  0
   17.8272    9.6093    0.0000 C   0  0
   17.1054   10.0227    0.0000 C   0  0
   16.3837    9.6093    0.0000 C   0  0
   15.6619   10.0227    0.0000 C   0  0
   14.9402    9.6093    0.0000 C   0  0
   14.2184   10.0227    0.0000 C   0  0
   13.4967    9.6093    0.0000 C   0  0
   12.7749   10.0227    0.0000 C   0  0
   12.0532    9.6093    0.0000 C   0  0
   11.3314   10.0227    0.0000 C   0  0
   10.6096    9.6093    0.0000 C   0  0
    9.8879   10.0227    0.0000 C   0  0
    9.1661    9.6093    0.0000 C   0  0
    8.4444   10.0227    0.0000 C   0  0
    7.7226    9.6093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010070

> <Synonyms>
LMGL03010070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22872

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3427    7.3598    0.0000 C   0  0
   18.6296    6.9492    0.0000 C   0  0  1  0  0  0
   17.9167    7.3598    0.0000 C   0  0
   17.2036    6.9492    0.0000 O   0  0
   16.4908    7.3598    0.0000 C   0  0
   16.4908    8.1838    0.0000 O   0  0
   18.2175    6.2363    0.0000 O   0  0
   17.5046    5.8242    0.0000 C   0  0
   17.5046    5.0000    0.0000 O   0  0
   16.7917    6.2363    0.0000 C   0  0
   15.7778    6.9492    0.0000 C   0  0
   19.3427    8.1831    0.0000 O   0  0
   19.9248    8.7653    0.0000 C   0  0
   19.9248    9.5886    0.0000 C   0  0
   20.6379    8.3535    0.0000 O   0  0
   16.0733    5.8242    0.0000 C   0  0
   15.3548    6.2363    0.0000 C   0  0
   14.6363    5.8242    0.0000 C   0  0
   13.9177    6.2363    0.0000 C   0  0
   13.1992    5.8242    0.0000 C   0  0
   12.4807    6.2363    0.0000 C   0  0
   11.7622    5.8242    0.0000 C   0  0
   11.0436    5.8242    0.0000 C   0  0
   10.3251    6.2363    0.0000 C   0  0
    9.6066    5.8242    0.0000 C   0  0
    8.8880    6.2363    0.0000 C   0  0
    8.1695    5.8242    0.0000 C   0  0
    7.4510    6.2363    0.0000 C   0  0
    6.7325    5.8242    0.0000 C   0  0
    6.0139    6.2363    0.0000 C   0  0
   15.0594    7.3598    0.0000 C   0  0
   14.3409    6.9492    0.0000 C   0  0
   13.6223    7.3598    0.0000 C   0  0
   12.9038    6.9492    0.0000 C   0  0
   12.1853    7.3598    0.0000 C   0  0
   11.4668    6.9492    0.0000 C   0  0
   10.7482    7.3598    0.0000 C   0  0
   10.0297    6.9492    0.0000 C   0  0
    9.3112    7.3598    0.0000 C   0  0
    8.5926    6.9492    0.0000 C   0  0
    7.8741    7.3598    0.0000 C   0  0
    7.1556    6.9492    0.0000 C   0  0
    6.4371    7.3598    0.0000 C   0  0
    5.7185    6.9492    0.0000 C   0  0
    5.0000    7.3598    0.0000 C   0  0
   19.2069   10.0003    0.0000 C   0  0
   18.4884    9.5887    0.0000 C   0  0
   17.7698   10.0003    0.0000 C   0  0
   17.0513    9.5887    0.0000 C   0  0
   16.3328   10.0003    0.0000 C   0  0
   15.6143    9.5887    0.0000 C   0  0
   14.8957   10.0003    0.0000 C   0  0
   14.1772    9.5887    0.0000 C   0  0
   13.4587   10.0003    0.0000 C   0  0
   12.7401    9.5887    0.0000 C   0  0
   12.0216   10.0003    0.0000 C   0  0
   11.3031    9.5887    0.0000 C   0  0
   10.5846   10.0003    0.0000 C   0  0
    9.8660    9.5887    0.0000 C   0  0
    9.1475   10.0003    0.0000 C   0  0
    8.4290    9.5887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010071

> <Synonyms>
LMGL03010071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22873

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6855    7.3704    0.0000 C   0  0
   17.9692    6.9580    0.0000 C   0  0  1  0  0  0
   17.2531    7.3704    0.0000 C   0  0
   16.5368    6.9580    0.0000 O   0  0
   15.8207    7.3704    0.0000 C   0  0
   15.8207    8.1981    0.0000 O   0  0
   17.5553    6.2418    0.0000 O   0  0
   16.8391    5.8279    0.0000 C   0  0
   16.8391    5.0000    0.0000 O   0  0
   16.1231    6.2418    0.0000 C   0  0
   15.1046    6.9580    0.0000 C   0  0
   18.6855    8.1974    0.0000 O   0  0
   19.2703    8.7822    0.0000 C   0  0
   19.2703    9.6093    0.0000 C   0  0
   19.9865    8.3686    0.0000 O   0  0
   15.4014    5.8279    0.0000 C   0  0
   14.6796    6.2418    0.0000 C   0  0
   13.9579    5.8279    0.0000 C   0  0
   13.2361    6.2418    0.0000 C   0  0
   12.5144    5.8279    0.0000 C   0  0
   11.7926    6.2418    0.0000 C   0  0
   11.0708    5.8279    0.0000 C   0  0
   10.3491    5.8279    0.0000 C   0  0
    9.6273    6.2418    0.0000 C   0  0
    8.9055    5.8279    0.0000 C   0  0
    8.1838    5.8279    0.0000 C   0  0
    7.4620    6.2418    0.0000 C   0  0
    6.7403    5.8279    0.0000 C   0  0
    6.0185    6.2418    0.0000 C   0  0
    5.2967    5.8279    0.0000 C   0  0
   14.3829    7.3704    0.0000 C   0  0
   13.6612    6.9580    0.0000 C   0  0
   12.9394    7.3704    0.0000 C   0  0
   12.2176    6.9580    0.0000 C   0  0
   11.4959    7.3704    0.0000 C   0  0
   10.7741    6.9580    0.0000 C   0  0
   10.0523    7.3704    0.0000 C   0  0
    9.3306    6.9580    0.0000 C   0  0
    8.6088    7.3704    0.0000 C   0  0
    7.8871    6.9580    0.0000 C   0  0
    7.1653    7.3704    0.0000 C   0  0
    6.4435    6.9580    0.0000 C   0  0
    5.7218    7.3704    0.0000 C   0  0
    5.0000    6.9580    0.0000 C   0  0
   18.5491   10.0228    0.0000 C   0  0
   17.8273    9.6094    0.0000 C   0  0
   17.1056   10.0228    0.0000 C   0  0
   16.3838    9.6094    0.0000 C   0  0
   15.6620   10.0228    0.0000 C   0  0
   14.9403    9.6094    0.0000 C   0  0
   14.2185   10.0228    0.0000 C   0  0
   13.4968   10.0228    0.0000 C   0  0
   12.7750    9.6094    0.0000 C   0  0
   12.0532   10.0228    0.0000 C   0  0
   11.3315    9.6094    0.0000 C   0  0
   10.6097   10.0228    0.0000 C   0  0
    9.8879    9.6094    0.0000 C   0  0
    9.1662   10.0228    0.0000 C   0  0
    8.4444    9.6094    0.0000 C   0  0
    7.7227   10.0228    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010072

> <Synonyms>
LMGL03010072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22874

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6853    7.3704    0.0000 C   0  0
   17.9690    6.9580    0.0000 C   0  0  1  0  0  0
   17.2529    7.3704    0.0000 C   0  0
   16.5366    6.9580    0.0000 O   0  0
   15.8206    7.3704    0.0000 C   0  0
   15.8206    8.1981    0.0000 O   0  0
   17.5551    6.2418    0.0000 O   0  0
   16.8389    5.8279    0.0000 C   0  0
   16.8389    5.0000    0.0000 O   0  0
   16.1229    6.2418    0.0000 C   0  0
   15.1044    6.9580    0.0000 C   0  0
   18.6853    8.1974    0.0000 O   0  0
   19.2700    8.7822    0.0000 C   0  0
   19.2700    9.6092    0.0000 C   0  0
   19.9863    8.3686    0.0000 O   0  0
   15.4012    5.8279    0.0000 C   0  0
   14.6795    6.2418    0.0000 C   0  0
   13.9577    5.8279    0.0000 C   0  0
   13.2360    6.2418    0.0000 C   0  0
   12.5142    5.8279    0.0000 C   0  0
   11.7925    6.2418    0.0000 C   0  0
   11.0707    5.8279    0.0000 C   0  0
   10.3490    5.8279    0.0000 C   0  0
    9.6272    6.2418    0.0000 C   0  0
    8.9055    5.8279    0.0000 C   0  0
    8.1837    6.2418    0.0000 C   0  0
    7.4620    5.8279    0.0000 C   0  0
    6.7402    6.2418    0.0000 C   0  0
    6.0185    5.8279    0.0000 C   0  0
    5.2967    6.2418    0.0000 C   0  0
   14.3828    7.3704    0.0000 C   0  0
   13.6610    6.9580    0.0000 C   0  0
   12.9393    7.3704    0.0000 C   0  0
   12.2175    6.9580    0.0000 C   0  0
   11.4958    7.3704    0.0000 C   0  0
   10.7740    6.9580    0.0000 C   0  0
   10.0523    7.3704    0.0000 C   0  0
    9.3305    7.3704    0.0000 C   0  0
    8.6088    6.9580    0.0000 C   0  0
    7.8870    7.3704    0.0000 C   0  0
    7.1653    6.9580    0.0000 C   0  0
    6.4435    7.3704    0.0000 C   0  0
    5.7218    6.9580    0.0000 C   0  0
    5.0000    7.3704    0.0000 C   0  0
   18.5489   10.0227    0.0000 C   0  0
   17.8271    9.6093    0.0000 C   0  0
   17.1054   10.0227    0.0000 C   0  0
   16.3836    9.6093    0.0000 C   0  0
   15.6619   10.0227    0.0000 C   0  0
   14.9401    9.6093    0.0000 C   0  0
   14.2184   10.0227    0.0000 C   0  0
   13.4966   10.0227    0.0000 C   0  0
   12.7749    9.6093    0.0000 C   0  0
   12.0531   10.0227    0.0000 C   0  0
   11.3314    9.6093    0.0000 C   0  0
   10.6096   10.0227    0.0000 C   0  0
    9.8879    9.6093    0.0000 C   0  0
    9.1661   10.0227    0.0000 C   0  0
    8.4444    9.6093    0.0000 C   0  0
    7.7226   10.0227    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010073

> <Synonyms>
LMGL03010073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010073

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22875

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3427    7.3598    0.0000 C   0  0
   18.6295    6.9492    0.0000 C   0  0  1  0  0  0
   17.9167    7.3598    0.0000 C   0  0
   17.2035    6.9492    0.0000 O   0  0
   16.4907    7.3598    0.0000 C   0  0
   16.4907    8.1838    0.0000 O   0  0
   18.2175    6.2363    0.0000 O   0  0
   17.5045    5.8242    0.0000 C   0  0
   17.5045    5.0000    0.0000 O   0  0
   16.7917    6.2363    0.0000 C   0  0
   15.7778    6.9492    0.0000 C   0  0
   19.3427    8.1831    0.0000 O   0  0
   19.9248    8.7653    0.0000 C   0  0
   19.9248    9.5886    0.0000 C   0  0
   20.6378    8.3535    0.0000 O   0  0
   16.0733    5.8242    0.0000 C   0  0
   15.3547    6.2363    0.0000 C   0  0
   14.6362    5.8242    0.0000 C   0  0
   13.9177    6.2363    0.0000 C   0  0
   13.1992    5.8242    0.0000 C   0  0
   12.4806    6.2363    0.0000 C   0  0
   11.7621    5.8242    0.0000 C   0  0
   11.0436    6.2363    0.0000 C   0  0
   10.3251    5.8242    0.0000 C   0  0
    9.6065    6.2363    0.0000 C   0  0
    8.8880    5.8242    0.0000 C   0  0
    8.1695    6.2363    0.0000 C   0  0
    7.4510    5.8242    0.0000 C   0  0
    6.7324    6.2363    0.0000 C   0  0
    6.0139    5.8242    0.0000 C   0  0
   15.0593    7.3598    0.0000 C   0  0
   14.3408    6.9492    0.0000 C   0  0
   13.6223    7.3598    0.0000 C   0  0
   12.9038    6.9492    0.0000 C   0  0
   12.1852    7.3598    0.0000 C   0  0
   11.4667    6.9492    0.0000 C   0  0
   10.7482    7.3598    0.0000 C   0  0
   10.0297    6.9492    0.0000 C   0  0
    9.3111    7.3598    0.0000 C   0  0
    8.5926    6.9492    0.0000 C   0  0
    7.8741    7.3598    0.0000 C   0  0
    7.1556    6.9492    0.0000 C   0  0
    6.4370    7.3598    0.0000 C   0  0
    5.7185    6.9492    0.0000 C   0  0
    5.0000    7.3598    0.0000 C   0  0
   19.2068   10.0002    0.0000 C   0  0
   18.4883    9.5887    0.0000 C   0  0
   17.7698   10.0002    0.0000 C   0  0
   17.0513    9.5887    0.0000 C   0  0
   16.3327   10.0002    0.0000 C   0  0
   15.6142    9.5887    0.0000 C   0  0
   14.8957   10.0002    0.0000 C   0  0
   14.1772   10.0002    0.0000 C   0  0
   13.4586    9.5887    0.0000 C   0  0
   12.7401   10.0002    0.0000 C   0  0
   12.0216    9.5887    0.0000 C   0  0
   11.3031   10.0002    0.0000 C   0  0
   10.5845    9.5887    0.0000 C   0  0
    9.8660   10.0002    0.0000 C   0  0
    9.1475    9.5887    0.0000 C   0  0
    8.4290   10.0002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010074

> <Synonyms>
LMGL03010074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22876

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6855    7.3704    0.0000 C   0  0
   17.9691    6.9580    0.0000 C   0  0  1  0  0  0
   17.2531    7.3704    0.0000 C   0  0
   16.5367    6.9580    0.0000 O   0  0
   15.8207    7.3704    0.0000 C   0  0
   15.8207    8.1981    0.0000 O   0  0
   17.5552    6.2418    0.0000 O   0  0
   16.8391    5.8279    0.0000 C   0  0
   16.8391    5.0000    0.0000 O   0  0
   16.1230    6.2418    0.0000 C   0  0
   15.1045    6.9580    0.0000 C   0  0
   18.6855    8.1974    0.0000 O   0  0
   19.2702    8.7822    0.0000 C   0  0
   19.2702    9.6092    0.0000 C   0  0
   19.9864    8.3686    0.0000 O   0  0
   15.4014    5.8279    0.0000 C   0  0
   14.6796    6.2418    0.0000 C   0  0
   13.9578    5.8279    0.0000 C   0  0
   13.2361    6.2418    0.0000 C   0  0
   12.5143    5.8279    0.0000 C   0  0
   11.7926    6.2418    0.0000 C   0  0
   11.0708    5.8279    0.0000 C   0  0
   10.3490    5.8279    0.0000 C   0  0
    9.6273    6.2418    0.0000 C   0  0
    8.9055    5.8279    0.0000 C   0  0
    8.1838    6.2418    0.0000 C   0  0
    7.4620    5.8279    0.0000 C   0  0
    6.7402    6.2418    0.0000 C   0  0
    6.0185    5.8279    0.0000 C   0  0
    5.2967    6.2418    0.0000 C   0  0
   14.3829    7.3704    0.0000 C   0  0
   13.6611    6.9580    0.0000 C   0  0
   12.9394    7.3704    0.0000 C   0  0
   12.2176    6.9580    0.0000 C   0  0
   11.4958    7.3704    0.0000 C   0  0
   10.7741    6.9580    0.0000 C   0  0
   10.0523    7.3704    0.0000 C   0  0
    9.3306    6.9580    0.0000 C   0  0
    8.6088    7.3704    0.0000 C   0  0
    7.8870    6.9580    0.0000 C   0  0
    7.1653    7.3704    0.0000 C   0  0
    6.4435    6.9580    0.0000 C   0  0
    5.7218    7.3704    0.0000 C   0  0
    5.0000    6.9580    0.0000 C   0  0
   18.5490   10.0227    0.0000 C   0  0
   17.8273    9.6093    0.0000 C   0  0
   17.1055   10.0227    0.0000 C   0  0
   16.3837    9.6093    0.0000 C   0  0
   15.6620   10.0227    0.0000 C   0  0
   14.9402    9.6093    0.0000 C   0  0
   14.2185   10.0227    0.0000 C   0  0
   13.4967   10.0227    0.0000 C   0  0
   12.7750    9.6093    0.0000 C   0  0
   12.0532   10.0227    0.0000 C   0  0
   11.3314   10.0227    0.0000 C   0  0
   10.6097    9.6093    0.0000 C   0  0
    9.8879   10.0227    0.0000 C   0  0
    9.1662    9.6093    0.0000 C   0  0
    8.4444   10.0227    0.0000 C   0  0
    7.7226    9.6093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010075

> <Synonyms>
LMGL03010075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010075

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22877

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6853    7.3703    0.0000 C   0  0
   17.9689    6.9579    0.0000 C   0  0  1  0  0  0
   17.2529    7.3703    0.0000 C   0  0
   16.5365    6.9579    0.0000 O   0  0
   15.8205    7.3703    0.0000 C   0  0
   15.8205    8.1980    0.0000 O   0  0
   17.5550    6.2418    0.0000 O   0  0
   16.8389    5.8279    0.0000 C   0  0
   16.8389    5.0000    0.0000 O   0  0
   16.1228    6.2418    0.0000 C   0  0
   15.1044    6.9579    0.0000 C   0  0
   18.6853    8.1973    0.0000 O   0  0
   19.2700    8.7822    0.0000 C   0  0
   19.2700    9.6092    0.0000 C   0  0
   19.9862    8.3686    0.0000 O   0  0
   15.4012    5.8279    0.0000 C   0  0
   14.6794    6.2418    0.0000 C   0  0
   13.9577    5.8279    0.0000 C   0  0
   13.2360    6.2418    0.0000 C   0  0
   12.5142    5.8279    0.0000 C   0  0
   11.7925    6.2418    0.0000 C   0  0
   11.0707    5.8279    0.0000 C   0  0
   10.3490    6.2418    0.0000 C   0  0
    9.6272    5.8279    0.0000 C   0  0
    8.9055    6.2418    0.0000 C   0  0
    8.1837    5.8279    0.0000 C   0  0
    7.4620    6.2418    0.0000 C   0  0
    6.7402    5.8279    0.0000 C   0  0
    6.0185    6.2418    0.0000 C   0  0
    5.2967    5.8279    0.0000 C   0  0
   14.3827    7.3703    0.0000 C   0  0
   13.6610    6.9579    0.0000 C   0  0
   12.9392    7.3703    0.0000 C   0  0
   12.2175    6.9579    0.0000 C   0  0
   11.4957    7.3703    0.0000 C   0  0
   10.7740    6.9579    0.0000 C   0  0
   10.0522    7.3703    0.0000 C   0  0
    9.3305    7.3703    0.0000 C   0  0
    8.6087    6.9579    0.0000 C   0  0
    7.8870    7.3703    0.0000 C   0  0
    7.1652    6.9579    0.0000 C   0  0
    6.4435    7.3703    0.0000 C   0  0
    5.7217    6.9579    0.0000 C   0  0
    5.0000    7.3703    0.0000 C   0  0
   18.5488   10.0227    0.0000 C   0  0
   17.8271    9.6093    0.0000 C   0  0
   17.1053   10.0227    0.0000 C   0  0
   16.3836    9.6093    0.0000 C   0  0
   15.6618   10.0227    0.0000 C   0  0
   14.9401    9.6093    0.0000 C   0  0
   14.2183   10.0227    0.0000 C   0  0
   13.4966   10.0227    0.0000 C   0  0
   12.7748    9.6093    0.0000 C   0  0
   12.0531   10.0227    0.0000 C   0  0
   11.3313   10.0227    0.0000 C   0  0
   10.6096    9.6093    0.0000 C   0  0
    9.8878   10.0227    0.0000 C   0  0
    9.1661    9.6093    0.0000 C   0  0
    8.4443   10.0227    0.0000 C   0  0
    7.7226    9.6093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010076

> <Synonyms>
LMGL03010076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22878

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6854    7.3704    0.0000 C   0  0
   17.9690    6.9580    0.0000 C   0  0  1  0  0  0
   17.2530    7.3704    0.0000 C   0  0
   16.5367    6.9580    0.0000 O   0  0
   15.8206    7.3704    0.0000 C   0  0
   15.8206    8.1981    0.0000 O   0  0
   17.5551    6.2418    0.0000 O   0  0
   16.8390    5.8279    0.0000 C   0  0
   16.8390    5.0000    0.0000 O   0  0
   16.1230    6.2418    0.0000 C   0  0
   15.1045    6.9580    0.0000 C   0  0
   18.6854    8.1974    0.0000 O   0  0
   19.2701    8.7822    0.0000 C   0  0
   19.2701    9.6092    0.0000 C   0  0
   19.9864    8.3686    0.0000 O   0  0
   15.4013    5.8279    0.0000 C   0  0
   14.6795    6.2418    0.0000 C   0  0
   13.9578    5.8279    0.0000 C   0  0
   13.2360    6.2418    0.0000 C   0  0
   12.5143    5.8279    0.0000 C   0  0
   11.7925    6.2418    0.0000 C   0  0
   11.0708    5.8279    0.0000 C   0  0
   10.3490    6.2418    0.0000 C   0  0
    9.6273    5.8279    0.0000 C   0  0
    8.9055    6.2418    0.0000 C   0  0
    8.1837    5.8279    0.0000 C   0  0
    7.4620    6.2418    0.0000 C   0  0
    6.7402    5.8279    0.0000 C   0  0
    6.0185    6.2418    0.0000 C   0  0
    5.2967    5.8279    0.0000 C   0  0
   14.3828    7.3704    0.0000 C   0  0
   13.6611    6.9580    0.0000 C   0  0
   12.9393    7.3704    0.0000 C   0  0
   12.2176    6.9580    0.0000 C   0  0
   11.4958    7.3704    0.0000 C   0  0
   10.7740    6.9580    0.0000 C   0  0
   10.0523    7.3704    0.0000 C   0  0
    9.3305    6.9580    0.0000 C   0  0
    8.6088    7.3704    0.0000 C   0  0
    7.8870    6.9580    0.0000 C   0  0
    7.1653    7.3704    0.0000 C   0  0
    6.4435    6.9580    0.0000 C   0  0
    5.7218    7.3704    0.0000 C   0  0
    5.0000    6.9580    0.0000 C   0  0
   18.5490   10.0227    0.0000 C   0  0
   17.8272    9.6093    0.0000 C   0  0
   17.1054   10.0227    0.0000 C   0  0
   16.3837    9.6093    0.0000 C   0  0
   15.6619   10.0227    0.0000 C   0  0
   14.9402    9.6093    0.0000 C   0  0
   14.2184   10.0227    0.0000 C   0  0
   13.4967   10.0227    0.0000 C   0  0
   12.7749    9.6093    0.0000 C   0  0
   12.0532   10.0227    0.0000 C   0  0
   11.3314   10.0227    0.0000 C   0  0
   10.6096    9.6093    0.0000 C   0  0
    9.8879   10.0227    0.0000 C   0  0
    9.1661   10.0227    0.0000 C   0  0
    8.4444    9.6093    0.0000 C   0  0
    7.7226   10.0227    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010077

> <Synonyms>
LMGL03010077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22879

> <Molecular_Formula>
C54H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.73634

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   18.7495    7.3815    0.0000 C   0  0
   18.0298    6.9671    0.0000 C   0  0  1  0  0  0
   17.3104    7.3815    0.0000 C   0  0
   16.5907    6.9671    0.0000 O   0  0
   15.8713    7.3815    0.0000 C   0  0
   15.8713    8.2130    0.0000 O   0  0
   17.6139    6.2476    0.0000 O   0  0
   16.8944    5.8318    0.0000 C   0  0
   16.8944    5.0000    0.0000 O   0  0
   16.1750    6.2476    0.0000 C   0  0
   15.1518    6.9671    0.0000 C   0  0
   18.7495    8.2123    0.0000 O   0  0
   19.3369    8.7999    0.0000 C   0  0
   19.3369    9.6308    0.0000 C   0  0
   20.0565    8.3844    0.0000 O   0  0
   15.4500    5.8318    0.0000 C   0  0
   14.7249    6.2476    0.0000 C   0  0
   13.9997    5.8318    0.0000 C   0  0
   13.2746    6.2476    0.0000 C   0  0
   12.5495    5.8318    0.0000 C   0  0
   11.8243    6.2476    0.0000 C   0  0
   11.0992    5.8318    0.0000 C   0  0
   10.3741    5.8318    0.0000 C   0  0
    9.6489    6.2476    0.0000 C   0  0
    8.9238    5.8318    0.0000 C   0  0
    8.1986    6.2476    0.0000 C   0  0
    7.4735    5.8318    0.0000 C   0  0
    6.7484    6.2476    0.0000 C   0  0
    6.0232    5.8318    0.0000 C   0  0
   14.4267    7.3815    0.0000 C   0  0
   13.7016    6.9671    0.0000 C   0  0
   12.9765    7.3815    0.0000 C   0  0
   12.2513    6.9671    0.0000 C   0  0
   11.5262    7.3815    0.0000 C   0  0
   10.8011    6.9671    0.0000 C   0  0
   10.0759    7.3815    0.0000 C   0  0
    9.3508    7.3815    0.0000 C   0  0
    8.6257    6.9671    0.0000 C   0  0
    7.9005    7.3815    0.0000 C   0  0
    7.1754    6.9671    0.0000 C   0  0
    6.4503    7.3815    0.0000 C   0  0
    5.7251    6.9671    0.0000 C   0  0
    5.0000    7.3815    0.0000 C   0  0
   18.6124   10.0462    0.0000 C   0  0
   17.8872    9.6309    0.0000 C   0  0
   17.1621   10.0462    0.0000 C   0  0
   16.4370    9.6309    0.0000 C   0  0
   15.7118   10.0462    0.0000 C   0  0
   14.9867    9.6309    0.0000 C   0  0
   14.2616   10.0462    0.0000 C   0  0
   13.5364   10.0462    0.0000 C   0  0
   12.8113    9.6309    0.0000 C   0  0
   12.0862   10.0462    0.0000 C   0  0
   11.3610   10.0462    0.0000 C   0  0
   10.6359    9.6309    0.0000 C   0  0
    9.9108   10.0462    0.0000 C   0  0
    9.1856   10.0462    0.0000 C   0  0
    8.4605    9.6309    0.0000 C   0  0
    7.7354   10.0462    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010078

> <Synonyms>
LMGL03010078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010078

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22880

> <Molecular_Formula>
C53H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.68939

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6250    7.3599    0.0000 C   0  0
   17.9118    6.9493    0.0000 C   0  0  1  0  0  0
   17.1989    7.3599    0.0000 C   0  0
   16.4857    6.9493    0.0000 O   0  0
   15.7728    7.3599    0.0000 C   0  0
   15.7728    8.1840    0.0000 O   0  0
   17.4997    6.2363    0.0000 O   0  0
   16.7867    5.8243    0.0000 C   0  0
   16.7867    5.0000    0.0000 O   0  0
   16.0738    6.2363    0.0000 C   0  0
   15.0599    6.9493    0.0000 C   0  0
   18.6250    8.1833    0.0000 O   0  0
   19.2071    8.7655    0.0000 C   0  0
   19.2071    9.5889    0.0000 C   0  0
   19.9202    8.3537    0.0000 O   0  0
   15.3554    5.8243    0.0000 C   0  0
   14.6368    6.2363    0.0000 C   0  0
   13.9182    5.8243    0.0000 C   0  0
   13.1997    6.2363    0.0000 C   0  0
   12.4811    5.8243    0.0000 C   0  0
   11.7625    6.2363    0.0000 C   0  0
   11.0440    5.8243    0.0000 C   0  0
   10.3254    5.8243    0.0000 C   0  0
    9.6068    6.2363    0.0000 C   0  0
    8.8883    5.8243    0.0000 C   0  0
    8.1697    6.2363    0.0000 C   0  0
    7.4511    5.8243    0.0000 C   0  0
    6.7325    6.2363    0.0000 C   0  0
    6.0140    5.8243    0.0000 C   0  0
   14.3414    7.3599    0.0000 C   0  0
   13.6228    6.9493    0.0000 C   0  0
   12.9043    7.3599    0.0000 C   0  0
   12.1857    6.9493    0.0000 C   0  0
   11.4671    7.3599    0.0000 C   0  0
   10.7486    6.9493    0.0000 C   0  0
   10.0300    7.3599    0.0000 C   0  0
    9.3114    6.9493    0.0000 C   0  0
    8.5928    7.3599    0.0000 C   0  0
    7.8743    6.9493    0.0000 C   0  0
    7.1557    7.3599    0.0000 C   0  0
    6.4371    6.9493    0.0000 C   0  0
    5.7186    7.3599    0.0000 C   0  0
    5.0000    6.9493    0.0000 C   0  0
   18.4891   10.0005    0.0000 C   0  0
   17.7706    9.5890    0.0000 C   0  0
   17.0520   10.0005    0.0000 C   0  0
   16.3334    9.5890    0.0000 C   0  0
   15.6149   10.0005    0.0000 C   0  0
   14.8963    9.5890    0.0000 C   0  0
   14.1777   10.0005    0.0000 C   0  0
   13.4592    9.5890    0.0000 C   0  0
   12.7406   10.0005    0.0000 C   0  0
   12.0220    9.5890    0.0000 C   0  0
   11.3034   10.0005    0.0000 C   0  0
   10.5849    9.5890    0.0000 C   0  0
    9.8663   10.0005    0.0000 C   0  0
    9.1477    9.5890    0.0000 C   0  0
    8.4292   10.0005    0.0000 C   0  0
    7.7106    9.5890    0.0000 C   0  0
    6.9920   10.0005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010079

> <Synonyms>
LMGL03010079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010079

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22881

> <Molecular_Formula>
C54H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.76764

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.4716    7.3810    0.0000 C   0  0
   18.7521    6.9667    0.0000 C   0  0  1  0  0  0
   18.0328    7.3810    0.0000 C   0  0
   17.3133    6.9667    0.0000 O   0  0
   16.5940    7.3810    0.0000 C   0  0
   16.5940    8.2124    0.0000 O   0  0
   18.3363    6.2474    0.0000 O   0  0
   17.6170    5.8316    0.0000 C   0  0
   17.6170    5.0000    0.0000 O   0  0
   16.8977    6.2474    0.0000 C   0  0
   15.8747    6.9667    0.0000 C   0  0
   19.4716    8.2117    0.0000 O   0  0
   20.0590    8.7991    0.0000 C   0  0
   20.0590    9.6298    0.0000 C   0  0
   20.7784    8.3837    0.0000 O   0  0
   16.1728    5.8316    0.0000 C   0  0
   15.4478    6.2474    0.0000 C   0  0
   14.7229    5.8316    0.0000 C   0  0
   13.9979    6.2474    0.0000 C   0  0
   13.2729    5.8316    0.0000 C   0  0
   12.5479    6.2474    0.0000 C   0  0
   11.8229    5.8316    0.0000 C   0  0
   11.0979    5.8316    0.0000 C   0  0
   10.3729    6.2474    0.0000 C   0  0
    9.6480    5.8316    0.0000 C   0  0
    8.9230    5.8316    0.0000 C   0  0
    8.1980    6.2474    0.0000 C   0  0
    7.4730    5.8316    0.0000 C   0  0
    6.7480    6.2474    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   15.1498    7.3810    0.0000 C   0  0
   14.4248    6.9667    0.0000 C   0  0
   13.6998    7.3810    0.0000 C   0  0
   12.9748    6.9667    0.0000 C   0  0
   12.2499    7.3810    0.0000 C   0  0
   11.5249    6.9667    0.0000 C   0  0
   10.7999    7.3810    0.0000 C   0  0
   10.0749    7.3810    0.0000 C   0  0
    9.3499    6.9667    0.0000 C   0  0
    8.6249    7.3810    0.0000 C   0  0
    7.8999    6.9667    0.0000 C   0  0
    7.1750    7.3810    0.0000 C   0  0
    6.4500    6.9667    0.0000 C   0  0
    5.7250    7.3810    0.0000 C   0  0
    5.0000    6.9667    0.0000 C   0  0
   19.3346   10.0452    0.0000 C   0  0
   18.6096    9.6299    0.0000 C   0  0
   17.8846   10.0452    0.0000 C   0  0
   17.1596    9.6299    0.0000 C   0  0
   16.4346   10.0452    0.0000 C   0  0
   15.7096    9.6299    0.0000 C   0  0
   14.9847   10.0452    0.0000 C   0  0
   14.2597   10.0452    0.0000 C   0  0
   13.5347    9.6299    0.0000 C   0  0
   12.8097   10.0452    0.0000 C   0  0
   12.0847   10.0452    0.0000 C   0  0
   11.3597    9.6299    0.0000 C   0  0
   10.6347   10.0452    0.0000 C   0  0
    9.9098    9.6299    0.0000 C   0  0
    9.1848   10.0452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010081

> <Synonyms>
LMGL03010081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010081

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22882

> <Molecular_Formula>
C54H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3741    7.3649    0.0000 C   0  0
   18.6594    6.9535    0.0000 C   0  0  1  0  0  0
   17.9450    7.3649    0.0000 C   0  0
   17.2303    6.9535    0.0000 O   0  0
   16.5159    7.3649    0.0000 C   0  0
   16.5159    8.1907    0.0000 O   0  0
   18.2464    6.2390    0.0000 O   0  0
   17.5319    5.8260    0.0000 C   0  0
   17.5319    5.0000    0.0000 O   0  0
   16.8175    6.2390    0.0000 C   0  0
   15.8014    6.9535    0.0000 C   0  0
   19.3741    8.1900    0.0000 O   0  0
   19.9575    8.7735    0.0000 C   0  0
   19.9575    9.5986    0.0000 C   0  0
   20.6721    8.3609    0.0000 O   0  0
   16.0975    5.8260    0.0000 C   0  0
   15.3774    6.2390    0.0000 C   0  0
   14.6573    5.8260    0.0000 C   0  0
   13.9372    6.2390    0.0000 C   0  0
   13.2171    5.8260    0.0000 C   0  0
   12.4970    6.2390    0.0000 C   0  0
   11.7769    5.8260    0.0000 C   0  0
   11.0568    5.8260    0.0000 C   0  0
   10.3367    6.2390    0.0000 C   0  0
    9.6166    5.8260    0.0000 C   0  0
    8.8965    5.8260    0.0000 C   0  0
    8.1764    6.2390    0.0000 C   0  0
    7.4563    5.8260    0.0000 C   0  0
    6.7362    6.2390    0.0000 C   0  0
    6.0161    5.8260    0.0000 C   0  0
   15.0814    7.3649    0.0000 C   0  0
   14.3613    6.9535    0.0000 C   0  0
   13.6412    7.3649    0.0000 C   0  0
   12.9211    6.9535    0.0000 C   0  0
   12.2010    7.3649    0.0000 C   0  0
   11.4809    6.9535    0.0000 C   0  0
   10.7608    7.3649    0.0000 C   0  0
   10.0407    6.9535    0.0000 C   0  0
    9.3206    7.3649    0.0000 C   0  0
    8.6005    6.9535    0.0000 C   0  0
    7.8804    7.3649    0.0000 C   0  0
    7.1603    6.9535    0.0000 C   0  0
    6.4402    7.3649    0.0000 C   0  0
    5.7201    6.9535    0.0000 C   0  0
    5.0000    7.3649    0.0000 C   0  0
   19.2380   10.0112    0.0000 C   0  0
   18.5179    9.5987    0.0000 C   0  0
   17.7978   10.0112    0.0000 C   0  0
   17.0777    9.5987    0.0000 C   0  0
   16.3576   10.0112    0.0000 C   0  0
   15.6375    9.5987    0.0000 C   0  0
   14.9174   10.0112    0.0000 C   0  0
   14.1973    9.5987    0.0000 C   0  0
   13.4772   10.0112    0.0000 C   0  0
   12.7571    9.5987    0.0000 C   0  0
   12.0370   10.0112    0.0000 C   0  0
   11.3169    9.5987    0.0000 C   0  0
   10.5968   10.0112    0.0000 C   0  0
    9.8767    9.5987    0.0000 C   0  0
    9.1566   10.0112    0.0000 C   0  0
    8.4365    9.5987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010083

> <Synonyms>
LMGL03010083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22883

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3739    7.3649    0.0000 C   0  0
   18.6592    6.9534    0.0000 C   0  0  1  0  0  0
   17.9448    7.3649    0.0000 C   0  0
   17.2301    6.9534    0.0000 O   0  0
   16.5157    7.3649    0.0000 C   0  0
   16.5157    8.1907    0.0000 O   0  0
   18.2462    6.2390    0.0000 O   0  0
   17.5317    5.8260    0.0000 C   0  0
   17.5317    5.0000    0.0000 O   0  0
   16.8174    6.2390    0.0000 C   0  0
   15.8012    6.9534    0.0000 C   0  0
   19.3739    8.1900    0.0000 O   0  0
   19.9572    8.7735    0.0000 C   0  0
   19.9572    9.5986    0.0000 C   0  0
   20.6718    8.3608    0.0000 O   0  0
   16.0974    5.8260    0.0000 C   0  0
   15.3773    6.2390    0.0000 C   0  0
   14.6572    5.8260    0.0000 C   0  0
   13.9371    6.2390    0.0000 C   0  0
   13.2170    5.8260    0.0000 C   0  0
   12.4969    6.2390    0.0000 C   0  0
   11.7768    5.8260    0.0000 C   0  0
   11.0567    5.8260    0.0000 C   0  0
   10.3367    6.2390    0.0000 C   0  0
    9.6166    5.8260    0.0000 C   0  0
    8.8965    6.2390    0.0000 C   0  0
    8.1764    5.8260    0.0000 C   0  0
    7.4563    6.2390    0.0000 C   0  0
    6.7362    5.8260    0.0000 C   0  0
    6.0161    6.2390    0.0000 C   0  0
   15.0812    7.3649    0.0000 C   0  0
   14.3611    6.9534    0.0000 C   0  0
   13.6411    7.3649    0.0000 C   0  0
   12.9210    6.9534    0.0000 C   0  0
   12.2009    7.3649    0.0000 C   0  0
   11.4808    6.9534    0.0000 C   0  0
   10.7607    7.3649    0.0000 C   0  0
   10.0406    7.3649    0.0000 C   0  0
    9.3205    6.9534    0.0000 C   0  0
    8.6004    7.3649    0.0000 C   0  0
    7.8804    6.9534    0.0000 C   0  0
    7.1603    7.3649    0.0000 C   0  0
    6.4402    6.9534    0.0000 C   0  0
    5.7201    7.3649    0.0000 C   0  0
    5.0000    6.9534    0.0000 C   0  0
   19.2377   10.0111    0.0000 C   0  0
   18.5177    9.5987    0.0000 C   0  0
   17.7976   10.0111    0.0000 C   0  0
   17.0775    9.5987    0.0000 C   0  0
   16.3574   10.0111    0.0000 C   0  0
   15.6373    9.5987    0.0000 C   0  0
   14.9172   10.0111    0.0000 C   0  0
   14.1971    9.5987    0.0000 C   0  0
   13.4770   10.0111    0.0000 C   0  0
   12.7570    9.5987    0.0000 C   0  0
   12.0369   10.0111    0.0000 C   0  0
   11.3168    9.5987    0.0000 C   0  0
   10.5967   10.0111    0.0000 C   0  0
    9.8766    9.5987    0.0000 C   0  0
    9.1565   10.0111    0.0000 C   0  0
    8.4364    9.5987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010084

> <Synonyms>
LMGL03010084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010084

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22884

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.0471    7.3597    0.0000 C   0  0
   18.3339    6.9492    0.0000 C   0  0  1  0  0  0
   17.6211    7.3597    0.0000 C   0  0
   16.9080    6.9492    0.0000 O   0  0
   16.1951    7.3597    0.0000 C   0  0
   16.1951    8.1837    0.0000 O   0  0
   17.9219    6.2362    0.0000 O   0  0
   17.2090    5.8242    0.0000 C   0  0
   17.2090    5.0000    0.0000 O   0  0
   16.4961    6.2362    0.0000 C   0  0
   15.4822    6.9492    0.0000 C   0  0
   19.0471    8.1830    0.0000 O   0  0
   19.6291    8.7652    0.0000 C   0  0
   19.6291    9.5885    0.0000 C   0  0
   20.3422    8.3535    0.0000 O   0  0
   15.7777    5.8242    0.0000 C   0  0
   15.0592    6.2362    0.0000 C   0  0
   14.3407    5.8242    0.0000 C   0  0
   13.6222    6.2362    0.0000 C   0  0
   12.9037    5.8242    0.0000 C   0  0
   12.1851    6.2362    0.0000 C   0  0
   11.4666    5.8242    0.0000 C   0  0
   10.7481    6.2362    0.0000 C   0  0
   10.0296    5.8242    0.0000 C   0  0
    9.3111    6.2362    0.0000 C   0  0
    8.5926    5.8242    0.0000 C   0  0
    7.8741    6.2362    0.0000 C   0  0
    7.1555    5.8242    0.0000 C   0  0
    6.4370    6.2362    0.0000 C   0  0
    5.7185    5.8242    0.0000 C   0  0
    5.0000    6.2362    0.0000 C   0  0
   14.7638    7.3597    0.0000 C   0  0
   14.0453    6.9492    0.0000 C   0  0
   13.3268    7.3597    0.0000 C   0  0
   12.6083    6.9492    0.0000 C   0  0
   11.8898    7.3597    0.0000 C   0  0
   11.1712    6.9492    0.0000 C   0  0
   10.4527    7.3597    0.0000 C   0  0
    9.7342    6.9492    0.0000 C   0  0
    9.0157    7.3597    0.0000 C   0  0
    8.2972    6.9492    0.0000 C   0  0
    7.5787    7.3597    0.0000 C   0  0
    6.8602    6.9492    0.0000 C   0  0
    6.1416    7.3597    0.0000 C   0  0
    5.4231    6.9492    0.0000 C   0  0
   18.9112   10.0002    0.0000 C   0  0
   18.1927    9.5886    0.0000 C   0  0
   17.4742   10.0002    0.0000 C   0  0
   16.7557    9.5886    0.0000 C   0  0
   16.0372   10.0002    0.0000 C   0  0
   15.3187    9.5886    0.0000 C   0  0
   14.6001   10.0002    0.0000 C   0  0
   13.8816   10.0002    0.0000 C   0  0
   13.1631    9.5886    0.0000 C   0  0
   12.4446   10.0002    0.0000 C   0  0
   11.7261    9.5886    0.0000 C   0  0
   11.0076   10.0002    0.0000 C   0  0
   10.2891    9.5886    0.0000 C   0  0
    9.5705   10.0002    0.0000 C   0  0
    8.8520    9.5886    0.0000 C   0  0
    8.1335   10.0002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010085

> <Synonyms>
LMGL03010085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010085

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22885

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7159    7.3756    0.0000 C   0  0
   17.9979    6.9623    0.0000 C   0  0  1  0  0  0
   17.2803    7.3756    0.0000 C   0  0
   16.5624    6.9623    0.0000 O   0  0
   15.8447    7.3756    0.0000 C   0  0
   15.8447    8.2052    0.0000 O   0  0
   17.5831    6.2446    0.0000 O   0  0
   16.8654    5.8298    0.0000 C   0  0
   16.8654    5.0000    0.0000 O   0  0
   16.1477    6.2446    0.0000 C   0  0
   15.1270    6.9623    0.0000 C   0  0
   18.7159    8.2045    0.0000 O   0  0
   19.3019    8.7906    0.0000 C   0  0
   19.3019    9.6195    0.0000 C   0  0
   20.0197    8.3761    0.0000 O   0  0
   15.4245    5.8298    0.0000 C   0  0
   14.7011    6.2446    0.0000 C   0  0
   13.9777    5.8298    0.0000 C   0  0
   13.2544    6.2446    0.0000 C   0  0
   12.5310    5.8298    0.0000 C   0  0
   11.8077    6.2446    0.0000 C   0  0
   11.0843    5.8298    0.0000 C   0  0
   10.3609    5.8298    0.0000 C   0  0
    9.6376    6.2446    0.0000 C   0  0
    8.9142    5.8298    0.0000 C   0  0
    8.1908    5.8298    0.0000 C   0  0
    7.4675    6.2446    0.0000 C   0  0
    6.7441    5.8298    0.0000 C   0  0
    6.0207    6.2446    0.0000 C   0  0
    5.2974    5.8298    0.0000 C   0  0
   14.4037    7.3756    0.0000 C   0  0
   13.6804    6.9623    0.0000 C   0  0
   12.9570    7.3756    0.0000 C   0  0
   12.2336    6.9623    0.0000 C   0  0
   11.5103    7.3756    0.0000 C   0  0
   10.7869    6.9623    0.0000 C   0  0
   10.0635    7.3756    0.0000 C   0  0
    9.3402    7.3756    0.0000 C   0  0
    8.6168    6.9623    0.0000 C   0  0
    7.8935    7.3756    0.0000 C   0  0
    7.1701    6.9623    0.0000 C   0  0
    6.4467    7.3756    0.0000 C   0  0
    5.7234    6.9623    0.0000 C   0  0
    5.0000    7.3756    0.0000 C   0  0
   18.5791   10.0339    0.0000 C   0  0
   17.8558    9.6196    0.0000 C   0  0
   17.1324   10.0339    0.0000 C   0  0
   16.4090    9.6196    0.0000 C   0  0
   15.6857   10.0339    0.0000 C   0  0
   14.9623    9.6196    0.0000 C   0  0
   14.2390   10.0339    0.0000 C   0  0
   13.5156   10.0339    0.0000 C   0  0
   12.7922    9.6196    0.0000 C   0  0
   12.0689   10.0339    0.0000 C   0  0
   11.3455    9.6196    0.0000 C   0  0
   10.6221   10.0339    0.0000 C   0  0
    9.8988    9.6196    0.0000 C   0  0
    9.1754   10.0339    0.0000 C   0  0
    8.4521    9.6196    0.0000 C   0  0
    7.7287   10.0339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010086

> <Synonyms>
LMGL03010086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010086

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22886

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3740    7.3649    0.0000 C   0  0
   18.6593    6.9535    0.0000 C   0  0  1  0  0  0
   17.9449    7.3649    0.0000 C   0  0
   17.2302    6.9535    0.0000 O   0  0
   16.5158    7.3649    0.0000 C   0  0
   16.5158    8.1907    0.0000 O   0  0
   18.2464    6.2390    0.0000 O   0  0
   17.5319    5.8260    0.0000 C   0  0
   17.5319    5.0000    0.0000 O   0  0
   16.8175    6.2390    0.0000 C   0  0
   15.8013    6.9535    0.0000 C   0  0
   19.3740    8.1900    0.0000 O   0  0
   19.9574    8.7735    0.0000 C   0  0
   19.9574    9.5986    0.0000 C   0  0
   20.6720    8.3608    0.0000 O   0  0
   16.0975    5.8260    0.0000 C   0  0
   15.3774    6.2390    0.0000 C   0  0
   14.6573    5.8260    0.0000 C   0  0
   13.9372    6.2390    0.0000 C   0  0
   13.2171    5.8260    0.0000 C   0  0
   12.4970    6.2390    0.0000 C   0  0
   11.7769    5.8260    0.0000 C   0  0
   11.0568    5.8260    0.0000 C   0  0
   10.3367    6.2390    0.0000 C   0  0
    9.6166    5.8260    0.0000 C   0  0
    8.8965    6.2390    0.0000 C   0  0
    8.1764    5.8260    0.0000 C   0  0
    7.4563    6.2390    0.0000 C   0  0
    6.7362    5.8260    0.0000 C   0  0
    6.0161    6.2390    0.0000 C   0  0
   15.0813    7.3649    0.0000 C   0  0
   14.3612    6.9535    0.0000 C   0  0
   13.6411    7.3649    0.0000 C   0  0
   12.9211    6.9535    0.0000 C   0  0
   12.2010    7.3649    0.0000 C   0  0
   11.4809    6.9535    0.0000 C   0  0
   10.7608    7.3649    0.0000 C   0  0
   10.0407    6.9535    0.0000 C   0  0
    9.3206    7.3649    0.0000 C   0  0
    8.6005    6.9535    0.0000 C   0  0
    7.8804    7.3649    0.0000 C   0  0
    7.1603    6.9535    0.0000 C   0  0
    6.4402    7.3649    0.0000 C   0  0
    5.7201    6.9535    0.0000 C   0  0
    5.0000    7.3649    0.0000 C   0  0
   19.2379   10.0112    0.0000 C   0  0
   18.5178    9.5987    0.0000 C   0  0
   17.7977   10.0112    0.0000 C   0  0
   17.0776    9.5987    0.0000 C   0  0
   16.3575   10.0112    0.0000 C   0  0
   15.6374    9.5987    0.0000 C   0  0
   14.9173   10.0112    0.0000 C   0  0
   14.1972   10.0112    0.0000 C   0  0
   13.4771    9.5987    0.0000 C   0  0
   12.7570   10.0112    0.0000 C   0  0
   12.0369    9.5987    0.0000 C   0  0
   11.3168   10.0112    0.0000 C   0  0
   10.5967    9.5987    0.0000 C   0  0
    9.8766   10.0112    0.0000 C   0  0
    9.1566    9.5987    0.0000 C   0  0
    8.4365   10.0112    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010087

> <Synonyms>
LMGL03010087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010087

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22887

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7160    7.3757    0.0000 C   0  0
   17.9981    6.9623    0.0000 C   0  0  1  0  0  0
   17.2804    7.3757    0.0000 C   0  0
   16.5625    6.9623    0.0000 O   0  0
   15.8448    7.3757    0.0000 C   0  0
   15.8448    8.2052    0.0000 O   0  0
   17.5832    6.2446    0.0000 O   0  0
   16.8655    5.8298    0.0000 C   0  0
   16.8655    5.0000    0.0000 O   0  0
   16.1478    6.2446    0.0000 C   0  0
   15.1271    6.9623    0.0000 C   0  0
   18.7160    8.2045    0.0000 O   0  0
   19.3020    8.7907    0.0000 C   0  0
   19.3020    9.6195    0.0000 C   0  0
   20.0199    8.3761    0.0000 O   0  0
   15.4246    5.8298    0.0000 C   0  0
   14.7012    6.2446    0.0000 C   0  0
   13.9778    5.8298    0.0000 C   0  0
   13.2545    6.2446    0.0000 C   0  0
   12.5311    5.8298    0.0000 C   0  0
   11.8077    6.2446    0.0000 C   0  0
   11.0844    5.8298    0.0000 C   0  0
   10.3610    5.8298    0.0000 C   0  0
    9.6376    6.2446    0.0000 C   0  0
    8.9142    5.8298    0.0000 C   0  0
    8.1909    5.8298    0.0000 C   0  0
    7.4675    6.2446    0.0000 C   0  0
    6.7441    5.8298    0.0000 C   0  0
    6.0208    6.2446    0.0000 C   0  0
    5.2974    5.8298    0.0000 C   0  0
   14.4038    7.3757    0.0000 C   0  0
   13.6804    6.9623    0.0000 C   0  0
   12.9571    7.3757    0.0000 C   0  0
   12.2337    6.9623    0.0000 C   0  0
   11.5103    7.3757    0.0000 C   0  0
   10.7870    6.9623    0.0000 C   0  0
   10.0636    7.3757    0.0000 C   0  0
    9.3402    6.9623    0.0000 C   0  0
    8.6169    7.3757    0.0000 C   0  0
    7.8935    6.9623    0.0000 C   0  0
    7.1701    7.3757    0.0000 C   0  0
    6.4467    6.9623    0.0000 C   0  0
    5.7234    7.3757    0.0000 C   0  0
    5.0000    6.9623    0.0000 C   0  0
   18.5793   10.0340    0.0000 C   0  0
   17.8559    9.6196    0.0000 C   0  0
   17.1325   10.0340    0.0000 C   0  0
   16.4092    9.6196    0.0000 C   0  0
   15.6858   10.0340    0.0000 C   0  0
   14.9624    9.6196    0.0000 C   0  0
   14.2391   10.0340    0.0000 C   0  0
   13.5157   10.0340    0.0000 C   0  0
   12.7923    9.6196    0.0000 C   0  0
   12.0689   10.0340    0.0000 C   0  0
   11.3456   10.0340    0.0000 C   0  0
   10.6222    9.6196    0.0000 C   0  0
    9.8988   10.0340    0.0000 C   0  0
    9.1755    9.6196    0.0000 C   0  0
    8.4521   10.0340    0.0000 C   0  0
    7.7287    9.6196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010088

> <Synonyms>
LMGL03010088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010088

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22888

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7158    7.3756    0.0000 C   0  0
   17.9979    6.9623    0.0000 C   0  0  1  0  0  0
   17.2802    7.3756    0.0000 C   0  0
   16.5623    6.9623    0.0000 O   0  0
   15.8447    7.3756    0.0000 C   0  0
   15.8447    8.2052    0.0000 O   0  0
   17.5830    6.2446    0.0000 O   0  0
   16.8653    5.8298    0.0000 C   0  0
   16.8653    5.0000    0.0000 O   0  0
   16.1477    6.2446    0.0000 C   0  0
   15.1269    6.9623    0.0000 C   0  0
   18.7158    8.2045    0.0000 O   0  0
   19.3018    8.7906    0.0000 C   0  0
   19.3018    9.6195    0.0000 C   0  0
   20.0197    8.3761    0.0000 O   0  0
   15.4244    5.8298    0.0000 C   0  0
   14.7011    6.2446    0.0000 C   0  0
   13.9777    5.8298    0.0000 C   0  0
   13.2543    6.2446    0.0000 C   0  0
   12.5310    5.8298    0.0000 C   0  0
   11.8076    6.2446    0.0000 C   0  0
   11.0843    5.8298    0.0000 C   0  0
   10.3609    5.8298    0.0000 C   0  0
    9.6375    6.2446    0.0000 C   0  0
    8.9142    5.8298    0.0000 C   0  0
    8.1908    6.2446    0.0000 C   0  0
    7.4675    5.8298    0.0000 C   0  0
    6.7441    6.2446    0.0000 C   0  0
    6.0207    5.8298    0.0000 C   0  0
    5.2974    6.2446    0.0000 C   0  0
   14.4037    7.3756    0.0000 C   0  0
   13.6803    6.9623    0.0000 C   0  0
   12.9570    7.3756    0.0000 C   0  0
   12.2336    6.9623    0.0000 C   0  0
   11.5102    7.3756    0.0000 C   0  0
   10.7869    6.9623    0.0000 C   0  0
   10.0635    7.3756    0.0000 C   0  0
    9.3402    7.3756    0.0000 C   0  0
    8.6168    6.9623    0.0000 C   0  0
    7.8934    7.3756    0.0000 C   0  0
    7.1701    6.9623    0.0000 C   0  0
    6.4467    7.3756    0.0000 C   0  0
    5.7234    6.9623    0.0000 C   0  0
    5.0000    7.3756    0.0000 C   0  0
   18.5791   10.0339    0.0000 C   0  0
   17.8557    9.6196    0.0000 C   0  0
   17.1323   10.0339    0.0000 C   0  0
   16.4090    9.6196    0.0000 C   0  0
   15.6856   10.0339    0.0000 C   0  0
   14.9623    9.6196    0.0000 C   0  0
   14.2389   10.0339    0.0000 C   0  0
   13.5156   10.0339    0.0000 C   0  0
   12.7922    9.6196    0.0000 C   0  0
   12.0688   10.0339    0.0000 C   0  0
   11.3455   10.0339    0.0000 C   0  0
   10.6221    9.6196    0.0000 C   0  0
    9.8988   10.0339    0.0000 C   0  0
    9.1754    9.6196    0.0000 C   0  0
    8.4520   10.0339    0.0000 C   0  0
    7.7287    9.6196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010089

> <Synonyms>
LMGL03010089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010089

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22889

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.3739    7.3649    0.0000 C   0  0
   18.6592    6.9534    0.0000 C   0  0  1  0  0  0
   17.9449    7.3649    0.0000 C   0  0
   17.2302    6.9534    0.0000 O   0  0
   16.5158    7.3649    0.0000 C   0  0
   16.5158    8.1907    0.0000 O   0  0
   18.2463    6.2390    0.0000 O   0  0
   17.5318    5.8260    0.0000 C   0  0
   17.5318    5.0000    0.0000 O   0  0
   16.8174    6.2390    0.0000 C   0  0
   15.8013    6.9534    0.0000 C   0  0
   19.3739    8.1900    0.0000 O   0  0
   19.9573    8.7735    0.0000 C   0  0
   19.9573    9.5986    0.0000 C   0  0
   20.6719    8.3608    0.0000 O   0  0
   16.0974    5.8260    0.0000 C   0  0
   15.3773    6.2390    0.0000 C   0  0
   14.6572    5.8260    0.0000 C   0  0
   13.9371    6.2390    0.0000 C   0  0
   13.2170    5.8260    0.0000 C   0  0
   12.4970    6.2390    0.0000 C   0  0
   11.7769    5.8260    0.0000 C   0  0
   11.0568    6.2390    0.0000 C   0  0
   10.3367    5.8260    0.0000 C   0  0
    9.6166    6.2390    0.0000 C   0  0
    8.8965    5.8260    0.0000 C   0  0
    8.1764    6.2390    0.0000 C   0  0
    7.4563    5.8260    0.0000 C   0  0
    6.7362    6.2390    0.0000 C   0  0
    6.0161    5.8260    0.0000 C   0  0
   15.0813    7.3649    0.0000 C   0  0
   14.3612    6.9534    0.0000 C   0  0
   13.6411    7.3649    0.0000 C   0  0
   12.9210    6.9534    0.0000 C   0  0
   12.2009    7.3649    0.0000 C   0  0
   11.4808    6.9534    0.0000 C   0  0
   10.7607    7.3649    0.0000 C   0  0
   10.0406    6.9534    0.0000 C   0  0
    9.3206    7.3649    0.0000 C   0  0
    8.6005    6.9534    0.0000 C   0  0
    7.8804    7.3649    0.0000 C   0  0
    7.1603    6.9534    0.0000 C   0  0
    6.4402    7.3649    0.0000 C   0  0
    5.7201    6.9534    0.0000 C   0  0
    5.0000    7.3649    0.0000 C   0  0
   19.2378   10.0111    0.0000 C   0  0
   18.5177    9.5987    0.0000 C   0  0
   17.7976   10.0111    0.0000 C   0  0
   17.0775    9.5987    0.0000 C   0  0
   16.3574   10.0111    0.0000 C   0  0
   15.6374    9.5987    0.0000 C   0  0
   14.9173   10.0111    0.0000 C   0  0
   14.1972   10.0111    0.0000 C   0  0
   13.4771    9.5987    0.0000 C   0  0
   12.7570   10.0111    0.0000 C   0  0
   12.0369   10.0111    0.0000 C   0  0
   11.3168    9.5987    0.0000 C   0  0
   10.5967   10.0111    0.0000 C   0  0
    9.8766    9.5987    0.0000 C   0  0
    9.1565   10.0111    0.0000 C   0  0
    8.4364    9.5987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010090

> <Synonyms>
LMGL03010090

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010090

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22890

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7159    7.3757    0.0000 C   0  0
   17.9980    6.9623    0.0000 C   0  0  1  0  0  0
   17.2804    7.3757    0.0000 C   0  0
   16.5624    6.9623    0.0000 O   0  0
   15.8448    7.3757    0.0000 C   0  0
   15.8448    8.2052    0.0000 O   0  0
   17.5832    6.2446    0.0000 O   0  0
   16.8654    5.8298    0.0000 C   0  0
   16.8654    5.0000    0.0000 O   0  0
   16.1478    6.2446    0.0000 C   0  0
   15.1270    6.9623    0.0000 C   0  0
   18.7159    8.2045    0.0000 O   0  0
   19.3020    8.7906    0.0000 C   0  0
   19.3020    9.6195    0.0000 C   0  0
   20.0198    8.3761    0.0000 O   0  0
   15.4245    5.8298    0.0000 C   0  0
   14.7012    6.2446    0.0000 C   0  0
   13.9778    5.8298    0.0000 C   0  0
   13.2544    6.2446    0.0000 C   0  0
   12.5311    5.8298    0.0000 C   0  0
   11.8077    6.2446    0.0000 C   0  0
   11.0843    5.8298    0.0000 C   0  0
   10.3610    5.8298    0.0000 C   0  0
    9.6376    6.2446    0.0000 C   0  0
    8.9142    5.8298    0.0000 C   0  0
    8.1909    6.2446    0.0000 C   0  0
    7.4675    5.8298    0.0000 C   0  0
    6.7441    6.2446    0.0000 C   0  0
    6.0208    5.8298    0.0000 C   0  0
    5.2974    6.2446    0.0000 C   0  0
   14.4038    7.3757    0.0000 C   0  0
   13.6804    6.9623    0.0000 C   0  0
   12.9570    7.3757    0.0000 C   0  0
   12.2337    6.9623    0.0000 C   0  0
   11.5103    7.3757    0.0000 C   0  0
   10.7869    6.9623    0.0000 C   0  0
   10.0636    7.3757    0.0000 C   0  0
    9.3402    6.9623    0.0000 C   0  0
    8.6168    7.3757    0.0000 C   0  0
    7.8935    6.9623    0.0000 C   0  0
    7.1701    7.3757    0.0000 C   0  0
    6.4467    6.9623    0.0000 C   0  0
    5.7234    7.3757    0.0000 C   0  0
    5.0000    6.9623    0.0000 C   0  0
   18.5792   10.0339    0.0000 C   0  0
   17.8558    9.6196    0.0000 C   0  0
   17.1325   10.0339    0.0000 C   0  0
   16.4091    9.6196    0.0000 C   0  0
   15.6857   10.0339    0.0000 C   0  0
   14.9624    9.6196    0.0000 C   0  0
   14.2390   10.0339    0.0000 C   0  0
   13.5156   10.0339    0.0000 C   0  0
   12.7923    9.6196    0.0000 C   0  0
   12.0689   10.0339    0.0000 C   0  0
   11.3455   10.0339    0.0000 C   0  0
   10.6222    9.6196    0.0000 C   0  0
    9.8988   10.0339    0.0000 C   0  0
    9.1754   10.0339    0.0000 C   0  0
    8.4521    9.6196    0.0000 C   0  0
    7.7287   10.0339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010091

> <Synonyms>
LMGL03010091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010091

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22891

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7157    7.3756    0.0000 C   0  0
   17.9978    6.9623    0.0000 C   0  0  1  0  0  0
   17.2802    7.3756    0.0000 C   0  0
   16.5622    6.9623    0.0000 O   0  0
   15.8446    7.3756    0.0000 C   0  0
   15.8446    8.2052    0.0000 O   0  0
   17.5830    6.2446    0.0000 O   0  0
   16.8652    5.8297    0.0000 C   0  0
   16.8652    5.0000    0.0000 O   0  0
   16.1476    6.2446    0.0000 C   0  0
   15.1269    6.9623    0.0000 C   0  0
   18.7157    8.2045    0.0000 O   0  0
   19.3018    8.7906    0.0000 C   0  0
   19.3018    9.6194    0.0000 C   0  0
   20.0196    8.3761    0.0000 O   0  0
   15.4244    5.8297    0.0000 C   0  0
   14.7010    6.2446    0.0000 C   0  0
   13.9777    5.8297    0.0000 C   0  0
   13.2543    6.2446    0.0000 C   0  0
   12.5309    5.8297    0.0000 C   0  0
   11.8076    6.2446    0.0000 C   0  0
   11.0842    5.8297    0.0000 C   0  0
   10.3609    6.2446    0.0000 C   0  0
    9.6375    5.8297    0.0000 C   0  0
    8.9142    6.2446    0.0000 C   0  0
    8.1908    5.8297    0.0000 C   0  0
    7.4674    6.2446    0.0000 C   0  0
    6.7441    5.8297    0.0000 C   0  0
    6.0207    6.2446    0.0000 C   0  0
    5.2974    5.8297    0.0000 C   0  0
   14.4036    7.3756    0.0000 C   0  0
   13.6803    6.9623    0.0000 C   0  0
   12.9569    7.3756    0.0000 C   0  0
   12.2336    6.9623    0.0000 C   0  0
   11.5102    7.3756    0.0000 C   0  0
   10.7868    6.9623    0.0000 C   0  0
   10.0635    7.3756    0.0000 C   0  0
    9.3401    7.3756    0.0000 C   0  0
    8.6168    6.9623    0.0000 C   0  0
    7.8934    7.3756    0.0000 C   0  0
    7.1701    6.9623    0.0000 C   0  0
    6.4467    7.3756    0.0000 C   0  0
    5.7234    6.9623    0.0000 C   0  0
    5.0000    7.3756    0.0000 C   0  0
   18.5790   10.0339    0.0000 C   0  0
   17.8556    9.6195    0.0000 C   0  0
   17.1323   10.0339    0.0000 C   0  0
   16.4089    9.6195    0.0000 C   0  0
   15.6856   10.0339    0.0000 C   0  0
   14.9622    9.6195    0.0000 C   0  0
   14.2389   10.0339    0.0000 C   0  0
   13.5155   10.0339    0.0000 C   0  0
   12.7922    9.6195    0.0000 C   0  0
   12.0688   10.0339    0.0000 C   0  0
   11.3454   10.0339    0.0000 C   0  0
   10.6221    9.6195    0.0000 C   0  0
    9.8987   10.0339    0.0000 C   0  0
    9.1754   10.0339    0.0000 C   0  0
    8.4520    9.6195    0.0000 C   0  0
    7.7287   10.0339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010092

> <Synonyms>
LMGL03010092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010092

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22892

> <Molecular_Formula>
C54H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.5944    7.3546    0.0000 C   0  0
   17.8828    6.9449    0.0000 C   0  0  1  0  0  0
   17.1715    7.3546    0.0000 C   0  0
   16.4600    6.9449    0.0000 O   0  0
   15.7487    7.3546    0.0000 C   0  0
   15.7487    8.1768    0.0000 O   0  0
   17.4717    6.2336    0.0000 O   0  0
   16.7603    5.8224    0.0000 C   0  0
   16.7603    5.0000    0.0000 O   0  0
   16.0490    6.2336    0.0000 C   0  0
   15.0373    6.9449    0.0000 C   0  0
   18.5944    8.1761    0.0000 O   0  0
   19.1752    8.7571    0.0000 C   0  0
   19.1752    9.5786    0.0000 C   0  0
   19.8867    8.3462    0.0000 O   0  0
   15.3322    5.8224    0.0000 C   0  0
   14.6152    6.2336    0.0000 C   0  0
   13.8982    5.8224    0.0000 C   0  0
   13.1813    6.2336    0.0000 C   0  0
   12.4643    5.8224    0.0000 C   0  0
   11.7474    6.2336    0.0000 C   0  0
   11.0304    5.8224    0.0000 C   0  0
   10.3135    6.2336    0.0000 C   0  0
    9.5965    5.8224    0.0000 C   0  0
    8.8795    6.2336    0.0000 C   0  0
    8.1626    5.8224    0.0000 C   0  0
    7.4456    6.2336    0.0000 C   0  0
    6.7287    5.8224    0.0000 C   0  0
    6.0117    6.2336    0.0000 C   0  0
    5.2947    5.8224    0.0000 C   0  0
   14.3204    7.3546    0.0000 C   0  0
   13.6035    6.9449    0.0000 C   0  0
   12.8865    7.3546    0.0000 C   0  0
   12.1696    6.9449    0.0000 C   0  0
   11.4526    7.3546    0.0000 C   0  0
   10.7357    6.9449    0.0000 C   0  0
   10.0187    7.3546    0.0000 C   0  0
    9.3017    6.9449    0.0000 C   0  0
    8.5848    7.3546    0.0000 C   0  0
    7.8678    6.9449    0.0000 C   0  0
    7.1509    7.3546    0.0000 C   0  0
    6.4339    6.9449    0.0000 C   0  0
    5.7170    7.3546    0.0000 C   0  0
    5.0000    6.9449    0.0000 C   0  0
   18.4589    9.9893    0.0000 C   0  0
   17.7419    9.5787    0.0000 C   0  0
   17.0250    9.9893    0.0000 C   0  0
   16.3080    9.5787    0.0000 C   0  0
   15.5911    9.9893    0.0000 C   0  0
   14.8741    9.5787    0.0000 C   0  0
   14.1571    9.9893    0.0000 C   0  0
   13.4402    9.5787    0.0000 C   0  0
   12.7232    9.9893    0.0000 C   0  0
   12.0063    9.5787    0.0000 C   0  0
   11.2893    9.9893    0.0000 C   0  0
   10.5724    9.5787    0.0000 C   0  0
    9.8554    9.9893    0.0000 C   0  0
    9.1384    9.5787    0.0000 C   0  0
    8.4215    9.9893    0.0000 C   0  0
    7.7045    9.5787    0.0000 C   0  0
    6.9876    9.9893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010093

> <Synonyms>
LMGL03010093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010093

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22893

> <Molecular_Formula>
C55H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.79894

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.6550    7.3651    0.0000 C   0  0
   17.9403    6.9536    0.0000 C   0  0  1  0  0  0
   17.2258    7.3651    0.0000 C   0  0
   16.5111    6.9536    0.0000 O   0  0
   15.7966    7.3651    0.0000 C   0  0
   15.7966    8.1910    0.0000 O   0  0
   17.5273    6.2391    0.0000 O   0  0
   16.8127    5.8261    0.0000 C   0  0
   16.8127    5.0000    0.0000 O   0  0
   16.0983    6.2391    0.0000 C   0  0
   15.0821    6.9536    0.0000 C   0  0
   18.6550    8.1903    0.0000 O   0  0
   19.2385    8.7738    0.0000 C   0  0
   19.2385    9.5990    0.0000 C   0  0
   19.9531    8.3611    0.0000 O   0  0
   15.3782    5.8261    0.0000 C   0  0
   14.6581    6.2391    0.0000 C   0  0
   13.9379    5.8261    0.0000 C   0  0
   13.2178    6.2391    0.0000 C   0  0
   12.4976    5.8261    0.0000 C   0  0
   11.7775    6.2391    0.0000 C   0  0
   11.0573    5.8261    0.0000 C   0  0
   10.3372    5.8261    0.0000 C   0  0
    9.6170    6.2391    0.0000 C   0  0
    8.8968    5.8261    0.0000 C   0  0
    8.1767    6.2391    0.0000 C   0  0
    7.4565    5.8261    0.0000 C   0  0
    6.7364    6.2391    0.0000 C   0  0
    6.0162    5.8261    0.0000 C   0  0
   14.3620    7.3651    0.0000 C   0  0
   13.6419    6.9536    0.0000 C   0  0
   12.9217    7.3651    0.0000 C   0  0
   12.2016    6.9536    0.0000 C   0  0
   11.4814    7.3651    0.0000 C   0  0
   10.7612    6.9536    0.0000 C   0  0
   10.0411    7.3651    0.0000 C   0  0
    9.3209    7.3651    0.0000 C   0  0
    8.6008    6.9536    0.0000 C   0  0
    7.8806    7.3651    0.0000 C   0  0
    7.1605    6.9536    0.0000 C   0  0
    6.4403    7.3651    0.0000 C   0  0
    5.7202    6.9536    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   18.5189   10.0116    0.0000 C   0  0
   17.7988    9.5991    0.0000 C   0  0
   17.0786   10.0116    0.0000 C   0  0
   16.3584    9.5991    0.0000 C   0  0
   15.6383   10.0116    0.0000 C   0  0
   14.9181    9.5991    0.0000 C   0  0
   14.1980   10.0116    0.0000 C   0  0
   13.4778    9.5991    0.0000 C   0  0
   12.7577   10.0116    0.0000 C   0  0
   12.0375    9.5991    0.0000 C   0  0
   11.3174   10.0116    0.0000 C   0  0
   10.5972    9.5991    0.0000 C   0  0
    9.8771   10.0116    0.0000 C   0  0
    9.1569    9.5991    0.0000 C   0  0
    8.4367   10.0116    0.0000 C   0  0
    7.7166    9.5991    0.0000 C   0  0
    6.9964   10.0116    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010094

> <Synonyms>
LMGL03010094

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010094

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22894

> <Molecular_Formula>
C54H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.5038    7.3863    0.0000 C   0  0
   18.7827    6.9711    0.0000 C   0  0  1  0  0  0
   18.0618    7.3863    0.0000 C   0  0
   17.3407    6.9711    0.0000 O   0  0
   16.6199    7.3863    0.0000 C   0  0
   16.6199    8.2195    0.0000 O   0  0
   18.3660    6.2502    0.0000 O   0  0
   17.6451    5.8335    0.0000 C   0  0
   17.6451    5.0000    0.0000 O   0  0
   16.9242    6.2502    0.0000 C   0  0
   15.8989    6.9711    0.0000 C   0  0
   19.5038    8.2188    0.0000 O   0  0
   20.0925    8.8076    0.0000 C   0  0
   20.0925    9.6402    0.0000 C   0  0
   20.8135    8.3912    0.0000 O   0  0
   16.1977    5.8335    0.0000 C   0  0
   15.4711    6.2502    0.0000 C   0  0
   14.7445    5.8335    0.0000 C   0  0
   14.0179    6.2502    0.0000 C   0  0
   13.2913    5.8335    0.0000 C   0  0
   12.5647    6.2502    0.0000 C   0  0
   11.8381    5.8335    0.0000 C   0  0
   11.1115    5.8335    0.0000 C   0  0
   10.3849    6.2502    0.0000 C   0  0
    9.6583    5.8335    0.0000 C   0  0
    8.9317    5.8335    0.0000 C   0  0
    8.2051    6.2502    0.0000 C   0  0
    7.4785    5.8335    0.0000 C   0  0
    6.7519    6.2502    0.0000 C   0  0
    6.0253    5.8335    0.0000 C   0  0
   15.1724    7.3863    0.0000 C   0  0
   14.4458    6.9711    0.0000 C   0  0
   13.7192    7.3863    0.0000 C   0  0
   12.9926    6.9711    0.0000 C   0  0
   12.2660    7.3863    0.0000 C   0  0
   11.5394    6.9711    0.0000 C   0  0
   10.8128    7.3863    0.0000 C   0  0
   10.0862    7.3863    0.0000 C   0  0
    9.3596    6.9711    0.0000 C   0  0
    8.6330    7.3863    0.0000 C   0  0
    7.9064    7.3863    0.0000 C   0  0
    7.1798    6.9711    0.0000 C   0  0
    6.4532    7.3863    0.0000 C   0  0
    5.7266    6.9711    0.0000 C   0  0
    5.0000    7.3863    0.0000 C   0  0
   19.3665   10.0564    0.0000 C   0  0
   18.6399    9.6403    0.0000 C   0  0
   17.9133   10.0564    0.0000 C   0  0
   17.1867    9.6403    0.0000 C   0  0
   16.4601   10.0564    0.0000 C   0  0
   15.7335    9.6403    0.0000 C   0  0
   15.0069   10.0564    0.0000 C   0  0
   14.2803   10.0564    0.0000 C   0  0
   13.5537    9.6403    0.0000 C   0  0
   12.8271   10.0564    0.0000 C   0  0
   12.1005   10.0564    0.0000 C   0  0
   11.3739    9.6403    0.0000 C   0  0
   10.6473   10.0564    0.0000 C   0  0
    9.9207    9.6403    0.0000 C   0  0
    9.1941   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010097

> <Synonyms>
LMGL03010097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010097

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22895

> <Molecular_Formula>
C54H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.68939

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3111    7.3546    0.0000 C   0  0
   18.5995    6.9449    0.0000 C   0  0  1  0  0  0
   17.8883    7.3546    0.0000 C   0  0
   17.1767    6.9449    0.0000 O   0  0
   16.4654    7.3546    0.0000 C   0  0
   16.4654    8.1768    0.0000 O   0  0
   18.1884    6.2335    0.0000 O   0  0
   17.4770    5.8224    0.0000 C   0  0
   17.4770    5.0000    0.0000 O   0  0
   16.7657    6.2335    0.0000 C   0  0
   15.7541    6.9449    0.0000 C   0  0
   19.3111    8.1761    0.0000 O   0  0
   19.8919    8.7570    0.0000 C   0  0
   19.8919    9.5785    0.0000 C   0  0
   20.6034    8.3461    0.0000 O   0  0
   16.0489    5.8224    0.0000 C   0  0
   15.3320    6.2335    0.0000 C   0  0
   14.6150    5.8224    0.0000 C   0  0
   13.8981    6.2335    0.0000 C   0  0
   13.1811    5.8224    0.0000 C   0  0
   12.4642    6.2335    0.0000 C   0  0
   11.7472    5.8224    0.0000 C   0  0
   11.0303    6.2335    0.0000 C   0  0
   10.3133    5.8224    0.0000 C   0  0
    9.5964    6.2335    0.0000 C   0  0
    8.8795    5.8224    0.0000 C   0  0
    8.1625    6.2335    0.0000 C   0  0
    7.4456    5.8224    0.0000 C   0  0
    6.7286    6.2335    0.0000 C   0  0
    6.0117    5.8224    0.0000 C   0  0
    5.2947    6.2335    0.0000 C   0  0
   15.0372    7.3546    0.0000 C   0  0
   14.3203    6.9449    0.0000 C   0  0
   13.6033    7.3546    0.0000 C   0  0
   12.8864    6.9449    0.0000 C   0  0
   12.1694    7.3546    0.0000 C   0  0
   11.4525    6.9449    0.0000 C   0  0
   10.7355    7.3546    0.0000 C   0  0
   10.0186    6.9449    0.0000 C   0  0
    9.3017    7.3546    0.0000 C   0  0
    8.5847    6.9449    0.0000 C   0  0
    7.8678    7.3546    0.0000 C   0  0
    7.1508    6.9449    0.0000 C   0  0
    6.4339    7.3546    0.0000 C   0  0
    5.7169    6.9449    0.0000 C   0  0
    5.0000    7.3546    0.0000 C   0  0
   19.1756    9.9892    0.0000 C   0  0
   18.4586    9.5786    0.0000 C   0  0
   17.7417    9.9892    0.0000 C   0  0
   17.0247    9.5786    0.0000 C   0  0
   16.3078    9.9892    0.0000 C   0  0
   15.5908    9.5786    0.0000 C   0  0
   14.8739    9.9892    0.0000 C   0  0
   14.1570    9.5786    0.0000 C   0  0
   13.4400    9.9892    0.0000 C   0  0
   12.7231    9.5786    0.0000 C   0  0
   12.0061    9.9892    0.0000 C   0  0
   11.2892    9.5786    0.0000 C   0  0
   10.5722    9.9892    0.0000 C   0  0
    9.8553    9.5786    0.0000 C   0  0
    9.1384    9.9892    0.0000 C   0  0
    8.4214    9.5786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010098

> <Synonyms>
LMGL03010098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010098

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22896

> <Molecular_Formula>
C56H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.81459

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4054    7.3701    0.0000 C   0  0
   18.6891    6.9577    0.0000 C   0  0  1  0  0  0
   17.9731    7.3701    0.0000 C   0  0
   17.2569    6.9577    0.0000 O   0  0
   16.5409    7.3701    0.0000 C   0  0
   16.5409    8.1977    0.0000 O   0  0
   18.2752    6.2417    0.0000 O   0  0
   17.5592    5.8278    0.0000 C   0  0
   17.5592    5.0000    0.0000 O   0  0
   16.8432    6.2417    0.0000 C   0  0
   15.8249    6.9577    0.0000 C   0  0
   19.4054    8.1970    0.0000 O   0  0
   19.9900    8.7817    0.0000 C   0  0
   19.9900    9.6086    0.0000 C   0  0
   20.7062    8.3682    0.0000 O   0  0
   16.1217    5.8278    0.0000 C   0  0
   15.4000    6.2417    0.0000 C   0  0
   14.6783    5.8278    0.0000 C   0  0
   13.9567    6.2417    0.0000 C   0  0
   13.2350    5.8278    0.0000 C   0  0
   12.5133    6.2417    0.0000 C   0  0
   11.7917    5.8278    0.0000 C   0  0
   11.0700    5.8278    0.0000 C   0  0
   10.3483    6.2417    0.0000 C   0  0
    9.6267    5.8278    0.0000 C   0  0
    8.9050    5.8278    0.0000 C   0  0
    8.1833    6.2417    0.0000 C   0  0
    7.4617    5.8278    0.0000 C   0  0
    6.7400    6.2417    0.0000 C   0  0
    6.0184    5.8278    0.0000 C   0  0
   15.1033    7.3701    0.0000 C   0  0
   14.3817    6.9577    0.0000 C   0  0
   13.6600    7.3701    0.0000 C   0  0
   12.9383    6.9577    0.0000 C   0  0
   12.2167    7.3701    0.0000 C   0  0
   11.4950    6.9577    0.0000 C   0  0
   10.7733    7.3701    0.0000 C   0  0
   10.0517    7.3701    0.0000 C   0  0
    9.3300    6.9577    0.0000 C   0  0
    8.6083    7.3701    0.0000 C   0  0
    7.8867    6.9577    0.0000 C   0  0
    7.1650    7.3701    0.0000 C   0  0
    6.4433    6.9577    0.0000 C   0  0
    5.7217    7.3701    0.0000 C   0  0
    5.0000    6.9577    0.0000 C   0  0
   19.2689   10.0221    0.0000 C   0  0
   18.5473    9.6087    0.0000 C   0  0
   17.8256   10.0221    0.0000 C   0  0
   17.1039    9.6087    0.0000 C   0  0
   16.3823   10.0221    0.0000 C   0  0
   15.6606    9.6087    0.0000 C   0  0
   14.9389   10.0221    0.0000 C   0  0
   14.2173    9.6087    0.0000 C   0  0
   13.4956   10.0221    0.0000 C   0  0
   12.7739    9.6087    0.0000 C   0  0
   12.0523   10.0221    0.0000 C   0  0
   11.3306    9.6087    0.0000 C   0  0
   10.6089   10.0221    0.0000 C   0  0
    9.8873    9.6087    0.0000 C   0  0
    9.1656   10.0221    0.0000 C   0  0
    8.4440    9.6087    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010099

> <Synonyms>
LMGL03010099

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010099

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22897

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.0778    7.3649    0.0000 C   0  0
   18.3631    6.9534    0.0000 C   0  0  1  0  0  0
   17.6487    7.3649    0.0000 C   0  0
   16.9340    6.9534    0.0000 O   0  0
   16.2196    7.3649    0.0000 C   0  0
   16.2196    8.1907    0.0000 O   0  0
   17.9501    6.2389    0.0000 O   0  0
   17.2356    5.8260    0.0000 C   0  0
   17.2356    5.0000    0.0000 O   0  0
   16.5213    6.2389    0.0000 C   0  0
   15.5051    6.9534    0.0000 C   0  0
   19.0778    8.1900    0.0000 O   0  0
   19.6611    8.7734    0.0000 C   0  0
   19.6611    9.5985    0.0000 C   0  0
   20.3757    8.3608    0.0000 O   0  0
   15.8013    5.8260    0.0000 C   0  0
   15.0812    6.2389    0.0000 C   0  0
   14.3611    5.8260    0.0000 C   0  0
   13.6410    6.2389    0.0000 C   0  0
   12.9209    5.8260    0.0000 C   0  0
   12.2008    6.2389    0.0000 C   0  0
   11.4808    5.8260    0.0000 C   0  0
   10.7607    5.8260    0.0000 C   0  0
   10.0406    6.2389    0.0000 C   0  0
    9.3205    5.8260    0.0000 C   0  0
    8.6004    6.2389    0.0000 C   0  0
    7.8803    5.8260    0.0000 C   0  0
    7.1603    6.2389    0.0000 C   0  0
    6.4402    5.8260    0.0000 C   0  0
    5.7201    6.2389    0.0000 C   0  0
    5.0000    5.8260    0.0000 C   0  0
   14.7852    7.3649    0.0000 C   0  0
   14.0651    6.9534    0.0000 C   0  0
   13.3450    7.3649    0.0000 C   0  0
   12.6249    6.9534    0.0000 C   0  0
   11.9048    7.3649    0.0000 C   0  0
   11.1847    6.9534    0.0000 C   0  0
   10.4646    7.3649    0.0000 C   0  0
    9.7446    6.9534    0.0000 C   0  0
    9.0245    7.3649    0.0000 C   0  0
    8.3044    6.9534    0.0000 C   0  0
    7.5843    7.3649    0.0000 C   0  0
    6.8642    6.9534    0.0000 C   0  0
    6.1441    7.3649    0.0000 C   0  0
    5.4240    6.9534    0.0000 C   0  0
   18.9416   10.0111    0.0000 C   0  0
   18.2216    9.5986    0.0000 C   0  0
   17.5015   10.0111    0.0000 C   0  0
   16.7814    9.5986    0.0000 C   0  0
   16.0613   10.0111    0.0000 C   0  0
   15.3412    9.5986    0.0000 C   0  0
   14.6211   10.0111    0.0000 C   0  0
   13.9010   10.0111    0.0000 C   0  0
   13.1810    9.5986    0.0000 C   0  0
   12.4609   10.0111    0.0000 C   0  0
   11.7408    9.5986    0.0000 C   0  0
   11.0207   10.0111    0.0000 C   0  0
   10.3006    9.5986    0.0000 C   0  0
    9.5805   10.0111    0.0000 C   0  0
    8.8605    9.5986    0.0000 C   0  0
    8.1404   10.0111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010100

> <Synonyms>
LMGL03010100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010100

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22898

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4055    7.3701    0.0000 C   0  0
   18.6892    6.9577    0.0000 C   0  0  1  0  0  0
   17.9733    7.3701    0.0000 C   0  0
   17.2570    6.9577    0.0000 O   0  0
   16.5411    7.3701    0.0000 C   0  0
   16.5411    8.1977    0.0000 O   0  0
   18.2754    6.2417    0.0000 O   0  0
   17.5593    5.8278    0.0000 C   0  0
   17.5593    5.0000    0.0000 O   0  0
   16.8434    6.2417    0.0000 C   0  0
   15.8250    6.9577    0.0000 C   0  0
   19.4055    8.1970    0.0000 O   0  0
   19.9902    8.7818    0.0000 C   0  0
   19.9902    9.6087    0.0000 C   0  0
   20.7063    8.3682    0.0000 O   0  0
   16.1218    5.8278    0.0000 C   0  0
   15.4001    6.2417    0.0000 C   0  0
   14.6784    5.8278    0.0000 C   0  0
   13.9568    6.2417    0.0000 C   0  0
   13.2351    5.8278    0.0000 C   0  0
   12.5134    6.2417    0.0000 C   0  0
   11.7917    5.8278    0.0000 C   0  0
   11.0701    5.8278    0.0000 C   0  0
   10.3484    6.2417    0.0000 C   0  0
    9.6267    5.8278    0.0000 C   0  0
    8.9051    5.8278    0.0000 C   0  0
    8.1834    6.2417    0.0000 C   0  0
    7.4617    5.8278    0.0000 C   0  0
    6.7400    6.2417    0.0000 C   0  0
    6.0184    5.8278    0.0000 C   0  0
   15.1034    7.3701    0.0000 C   0  0
   14.3817    6.9577    0.0000 C   0  0
   13.6601    7.3701    0.0000 C   0  0
   12.9384    6.9577    0.0000 C   0  0
   12.2167    7.3701    0.0000 C   0  0
   11.4951    6.9577    0.0000 C   0  0
   10.7734    7.3701    0.0000 C   0  0
   10.0517    6.9577    0.0000 C   0  0
    9.3300    7.3701    0.0000 C   0  0
    8.6084    6.9577    0.0000 C   0  0
    7.8867    7.3701    0.0000 C   0  0
    7.1650    6.9577    0.0000 C   0  0
    6.4433    7.3701    0.0000 C   0  0
    5.7217    6.9577    0.0000 C   0  0
    5.0000    7.3701    0.0000 C   0  0
   19.2691   10.0221    0.0000 C   0  0
   18.5474    9.6088    0.0000 C   0  0
   17.8257   10.0221    0.0000 C   0  0
   17.1041    9.6088    0.0000 C   0  0
   16.3824   10.0221    0.0000 C   0  0
   15.6607    9.6088    0.0000 C   0  0
   14.9390   10.0221    0.0000 C   0  0
   14.2174   10.0221    0.0000 C   0  0
   13.4957    9.6088    0.0000 C   0  0
   12.7740   10.0221    0.0000 C   0  0
   12.0523    9.6088    0.0000 C   0  0
   11.3307   10.0221    0.0000 C   0  0
   10.6090    9.6088    0.0000 C   0  0
    9.8873   10.0221    0.0000 C   0  0
    9.1657    9.6088    0.0000 C   0  0
    8.4440   10.0221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010102

> <Synonyms>
LMGL03010102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010102

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22899

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4053    7.3701    0.0000 C   0  0
   18.6890    6.9577    0.0000 C   0  0  1  0  0  0
   17.9731    7.3701    0.0000 C   0  0
   17.2568    6.9577    0.0000 O   0  0
   16.5409    7.3701    0.0000 C   0  0
   16.5409    8.1977    0.0000 O   0  0
   18.2752    6.2417    0.0000 O   0  0
   17.5591    5.8278    0.0000 C   0  0
   17.5591    5.0000    0.0000 O   0  0
   16.8432    6.2417    0.0000 C   0  0
   15.8248    6.9577    0.0000 C   0  0
   19.4053    8.1970    0.0000 O   0  0
   19.9899    8.7817    0.0000 C   0  0
   19.9899    9.6086    0.0000 C   0  0
   20.7061    8.3682    0.0000 O   0  0
   16.1216    5.8278    0.0000 C   0  0
   15.4000    6.2417    0.0000 C   0  0
   14.6783    5.8278    0.0000 C   0  0
   13.9566    6.2417    0.0000 C   0  0
   13.2350    5.8278    0.0000 C   0  0
   12.5133    6.2417    0.0000 C   0  0
   11.7916    5.8278    0.0000 C   0  0
   11.0700    5.8278    0.0000 C   0  0
   10.3483    6.2417    0.0000 C   0  0
    9.6267    5.8278    0.0000 C   0  0
    8.9050    6.2417    0.0000 C   0  0
    8.1833    5.8278    0.0000 C   0  0
    7.4617    6.2417    0.0000 C   0  0
    6.7400    5.8278    0.0000 C   0  0
    6.0183    6.2417    0.0000 C   0  0
   15.1033    7.3701    0.0000 C   0  0
   14.3816    6.9577    0.0000 C   0  0
   13.6599    7.3701    0.0000 C   0  0
   12.9383    6.9577    0.0000 C   0  0
   12.2166    7.3701    0.0000 C   0  0
   11.4950    6.9577    0.0000 C   0  0
   10.7733    7.3701    0.0000 C   0  0
   10.0516    7.3701    0.0000 C   0  0
    9.3300    6.9577    0.0000 C   0  0
    8.6083    7.3701    0.0000 C   0  0
    7.8866    6.9577    0.0000 C   0  0
    7.1650    7.3701    0.0000 C   0  0
    6.4433    6.9577    0.0000 C   0  0
    5.7217    7.3701    0.0000 C   0  0
    5.0000    6.9577    0.0000 C   0  0
   19.2689   10.0221    0.0000 C   0  0
   18.5472    9.6087    0.0000 C   0  0
   17.8255   10.0221    0.0000 C   0  0
   17.1039    9.6087    0.0000 C   0  0
   16.3822   10.0221    0.0000 C   0  0
   15.6606    9.6087    0.0000 C   0  0
   14.9389   10.0221    0.0000 C   0  0
   14.2172   10.0221    0.0000 C   0  0
   13.4956    9.6087    0.0000 C   0  0
   12.7739   10.0221    0.0000 C   0  0
   12.0522    9.6087    0.0000 C   0  0
   11.3306   10.0221    0.0000 C   0  0
   10.6089    9.6087    0.0000 C   0  0
    9.8873   10.0221    0.0000 C   0  0
    9.1656    9.6087    0.0000 C   0  0
    8.4439   10.0221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010103

> <Synonyms>
LMGL03010103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010103

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22900

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7465    7.3809    0.0000 C   0  0
   18.0270    6.9667    0.0000 C   0  0  1  0  0  0
   17.3077    7.3809    0.0000 C   0  0
   16.5882    6.9667    0.0000 O   0  0
   15.8689    7.3809    0.0000 C   0  0
   15.8689    8.2124    0.0000 O   0  0
   17.6112    6.2474    0.0000 O   0  0
   16.8919    5.8316    0.0000 C   0  0
   16.8919    5.0000    0.0000 O   0  0
   16.1726    6.2474    0.0000 C   0  0
   15.1496    6.9667    0.0000 C   0  0
   18.7465    8.2117    0.0000 O   0  0
   19.3338    8.7991    0.0000 C   0  0
   19.3338    9.6298    0.0000 C   0  0
   20.0533    8.3836    0.0000 O   0  0
   15.4477    5.8316    0.0000 C   0  0
   14.7228    6.2474    0.0000 C   0  0
   13.9978    5.8316    0.0000 C   0  0
   13.2728    6.2474    0.0000 C   0  0
   12.5478    5.8316    0.0000 C   0  0
   11.8229    6.2474    0.0000 C   0  0
   11.0979    5.8316    0.0000 C   0  0
   10.3729    5.8316    0.0000 C   0  0
    9.6479    6.2474    0.0000 C   0  0
    8.9229    5.8316    0.0000 C   0  0
    8.1980    5.8316    0.0000 C   0  0
    7.4730    6.2474    0.0000 C   0  0
    6.7480    5.8316    0.0000 C   0  0
    6.0230    6.2474    0.0000 C   0  0
    5.2980    5.8316    0.0000 C   0  0
   14.4247    7.3809    0.0000 C   0  0
   13.6997    6.9667    0.0000 C   0  0
   12.9748    7.3809    0.0000 C   0  0
   12.2498    6.9667    0.0000 C   0  0
   11.5248    7.3809    0.0000 C   0  0
   10.7998    6.9667    0.0000 C   0  0
   10.0748    7.3809    0.0000 C   0  0
    9.3499    7.3809    0.0000 C   0  0
    8.6249    6.9667    0.0000 C   0  0
    7.8999    7.3809    0.0000 C   0  0
    7.1749    6.9667    0.0000 C   0  0
    6.4500    7.3809    0.0000 C   0  0
    5.7250    6.9667    0.0000 C   0  0
    5.0000    7.3809    0.0000 C   0  0
   18.6095   10.0451    0.0000 C   0  0
   17.8845    9.6299    0.0000 C   0  0
   17.1595   10.0451    0.0000 C   0  0
   16.4345    9.6299    0.0000 C   0  0
   15.7095   10.0451    0.0000 C   0  0
   14.9846    9.6299    0.0000 C   0  0
   14.2596   10.0451    0.0000 C   0  0
   13.5346   10.0451    0.0000 C   0  0
   12.8096    9.6299    0.0000 C   0  0
   12.0846   10.0451    0.0000 C   0  0
   11.3597   10.0451    0.0000 C   0  0
   10.6347    9.6299    0.0000 C   0  0
    9.9097   10.0451    0.0000 C   0  0
    9.1847    9.6299    0.0000 C   0  0
    8.4598   10.0451    0.0000 C   0  0
    7.7348    9.6299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010105

> <Synonyms>
LMGL03010105

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010105

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22901

> <Molecular_Formula>
C54H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4054    7.3701    0.0000 C   0  0
   18.6892    6.9577    0.0000 C   0  0  1  0  0  0
   17.9732    7.3701    0.0000 C   0  0
   17.2570    6.9577    0.0000 O   0  0
   16.5410    7.3701    0.0000 C   0  0
   16.5410    8.1977    0.0000 O   0  0
   18.2753    6.2417    0.0000 O   0  0
   17.5593    5.8278    0.0000 C   0  0
   17.5593    5.0000    0.0000 O   0  0
   16.8433    6.2417    0.0000 C   0  0
   15.8249    6.9577    0.0000 C   0  0
   19.4054    8.1970    0.0000 O   0  0
   19.9901    8.7817    0.0000 C   0  0
   19.9901    9.6087    0.0000 C   0  0
   20.7062    8.3682    0.0000 O   0  0
   16.1217    5.8278    0.0000 C   0  0
   15.4001    6.2417    0.0000 C   0  0
   14.6784    5.8278    0.0000 C   0  0
   13.9567    6.2417    0.0000 C   0  0
   13.2351    5.8278    0.0000 C   0  0
   12.5134    6.2417    0.0000 C   0  0
   11.7917    5.8278    0.0000 C   0  0
   11.0700    5.8278    0.0000 C   0  0
   10.3484    6.2417    0.0000 C   0  0
    9.6267    5.8278    0.0000 C   0  0
    8.9050    6.2417    0.0000 C   0  0
    8.1834    5.8278    0.0000 C   0  0
    7.4617    6.2417    0.0000 C   0  0
    6.7400    5.8278    0.0000 C   0  0
    6.0184    6.2417    0.0000 C   0  0
   15.1034    7.3701    0.0000 C   0  0
   14.3817    6.9577    0.0000 C   0  0
   13.6600    7.3701    0.0000 C   0  0
   12.9384    6.9577    0.0000 C   0  0
   12.2167    7.3701    0.0000 C   0  0
   11.4950    6.9577    0.0000 C   0  0
   10.7734    7.3701    0.0000 C   0  0
   10.0517    6.9577    0.0000 C   0  0
    9.3300    7.3701    0.0000 C   0  0
    8.6083    6.9577    0.0000 C   0  0
    7.8867    7.3701    0.0000 C   0  0
    7.1650    6.9577    0.0000 C   0  0
    6.4433    7.3701    0.0000 C   0  0
    5.7217    6.9577    0.0000 C   0  0
    5.0000    7.3701    0.0000 C   0  0
   19.2690   10.0221    0.0000 C   0  0
   18.5473    9.6088    0.0000 C   0  0
   17.8257   10.0221    0.0000 C   0  0
   17.1040    9.6088    0.0000 C   0  0
   16.3823   10.0221    0.0000 C   0  0
   15.6607    9.6088    0.0000 C   0  0
   14.9390   10.0221    0.0000 C   0  0
   14.2173   10.0221    0.0000 C   0  0
   13.4957    9.6088    0.0000 C   0  0
   12.7740   10.0221    0.0000 C   0  0
   12.0523   10.0221    0.0000 C   0  0
   11.3306    9.6088    0.0000 C   0  0
   10.6090   10.0221    0.0000 C   0  0
    9.8873    9.6088    0.0000 C   0  0
    9.1656   10.0221    0.0000 C   0  0
    8.4440    9.6088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010106

> <Synonyms>
LMGL03010106

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010106

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22902

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7466    7.3810    0.0000 C   0  0
   18.0271    6.9667    0.0000 C   0  0  1  0  0  0
   17.3078    7.3810    0.0000 C   0  0
   16.5883    6.9667    0.0000 O   0  0
   15.8690    7.3810    0.0000 C   0  0
   15.8690    8.2124    0.0000 O   0  0
   17.6113    6.2474    0.0000 O   0  0
   16.8920    5.8316    0.0000 C   0  0
   16.8920    5.0000    0.0000 O   0  0
   16.1727    6.2474    0.0000 C   0  0
   15.1497    6.9667    0.0000 C   0  0
   18.7466    8.2117    0.0000 O   0  0
   19.3340    8.7991    0.0000 C   0  0
   19.3340    9.6298    0.0000 C   0  0
   20.0534    8.3837    0.0000 O   0  0
   15.4478    5.8316    0.0000 C   0  0
   14.7229    6.2474    0.0000 C   0  0
   13.9979    5.8316    0.0000 C   0  0
   13.2729    6.2474    0.0000 C   0  0
   12.5479    5.8316    0.0000 C   0  0
   11.8229    6.2474    0.0000 C   0  0
   11.0979    5.8316    0.0000 C   0  0
   10.3729    5.8316    0.0000 C   0  0
    9.6480    6.2474    0.0000 C   0  0
    8.9230    5.8316    0.0000 C   0  0
    8.1980    5.8316    0.0000 C   0  0
    7.4730    6.2474    0.0000 C   0  0
    6.7480    5.8316    0.0000 C   0  0
    6.0230    6.2474    0.0000 C   0  0
    5.2980    5.8316    0.0000 C   0  0
   14.4248    7.3810    0.0000 C   0  0
   13.6998    6.9667    0.0000 C   0  0
   12.9748    7.3810    0.0000 C   0  0
   12.2499    6.9667    0.0000 C   0  0
   11.5249    7.3810    0.0000 C   0  0
   10.7999    6.9667    0.0000 C   0  0
   10.0749    7.3810    0.0000 C   0  0
    9.3499    6.9667    0.0000 C   0  0
    8.6249    7.3810    0.0000 C   0  0
    7.8999    6.9667    0.0000 C   0  0
    7.1750    7.3810    0.0000 C   0  0
    6.4500    6.9667    0.0000 C   0  0
    5.7250    7.3810    0.0000 C   0  0
    5.0000    6.9667    0.0000 C   0  0
   18.6096   10.0452    0.0000 C   0  0
   17.8846    9.6299    0.0000 C   0  0
   17.1596   10.0452    0.0000 C   0  0
   16.4346    9.6299    0.0000 C   0  0
   15.7096   10.0452    0.0000 C   0  0
   14.9847    9.6299    0.0000 C   0  0
   14.2597   10.0452    0.0000 C   0  0
   13.5347   10.0452    0.0000 C   0  0
   12.8097    9.6299    0.0000 C   0  0
   12.0847   10.0452    0.0000 C   0  0
   11.3597   10.0452    0.0000 C   0  0
   10.6347    9.6299    0.0000 C   0  0
    9.9098   10.0452    0.0000 C   0  0
    9.1848   10.0452    0.0000 C   0  0
    8.4598    9.6299    0.0000 C   0  0
    7.7348   10.0452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010107

> <Synonyms>
LMGL03010107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010107

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22903

> <Molecular_Formula>
C54H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.70504

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7464    7.3809    0.0000 C   0  0
   18.0269    6.9667    0.0000 C   0  0  1  0  0  0
   17.3076    7.3809    0.0000 C   0  0
   16.5881    6.9667    0.0000 O   0  0
   15.8689    7.3809    0.0000 C   0  0
   15.8689    8.2123    0.0000 O   0  0
   17.6111    6.2474    0.0000 O   0  0
   16.8918    5.8316    0.0000 C   0  0
   16.8918    5.0000    0.0000 O   0  0
   16.1726    6.2474    0.0000 C   0  0
   15.1495    6.9667    0.0000 C   0  0
   18.7464    8.2116    0.0000 O   0  0
   19.3338    8.7991    0.0000 C   0  0
   19.3338    9.6298    0.0000 C   0  0
   20.0532    8.3836    0.0000 O   0  0
   15.4477    5.8316    0.0000 C   0  0
   14.7227    6.2474    0.0000 C   0  0
   13.9977    5.8316    0.0000 C   0  0
   13.2728    6.2474    0.0000 C   0  0
   12.5478    5.8316    0.0000 C   0  0
   11.8228    6.2474    0.0000 C   0  0
   11.0978    5.8316    0.0000 C   0  0
   10.3729    5.8316    0.0000 C   0  0
    9.6479    6.2474    0.0000 C   0  0
    8.9229    5.8316    0.0000 C   0  0
    8.1979    6.2474    0.0000 C   0  0
    7.4730    5.8316    0.0000 C   0  0
    6.7480    6.2474    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
    5.2980    6.2474    0.0000 C   0  0
   14.4247    7.3809    0.0000 C   0  0
   13.6997    6.9667    0.0000 C   0  0
   12.9747    7.3809    0.0000 C   0  0
   12.2497    6.9667    0.0000 C   0  0
   11.5248    7.3809    0.0000 C   0  0
   10.7998    6.9667    0.0000 C   0  0
   10.0748    7.3809    0.0000 C   0  0
    9.3498    7.3809    0.0000 C   0  0
    8.6249    6.9667    0.0000 C   0  0
    7.8999    7.3809    0.0000 C   0  0
    7.1749    6.9667    0.0000 C   0  0
    6.4499    7.3809    0.0000 C   0  0
    5.7250    6.9667    0.0000 C   0  0
    5.0000    7.3809    0.0000 C   0  0
   18.6094   10.0451    0.0000 C   0  0
   17.8844    9.6299    0.0000 C   0  0
   17.1594   10.0451    0.0000 C   0  0
   16.4345    9.6299    0.0000 C   0  0
   15.7095   10.0451    0.0000 C   0  0
   14.9845    9.6299    0.0000 C   0  0
   14.2595   10.0451    0.0000 C   0  0
   13.5346   10.0451    0.0000 C   0  0
   12.8096    9.6299    0.0000 C   0  0
   12.0846   10.0451    0.0000 C   0  0
   11.3596   10.0451    0.0000 C   0  0
   10.6347    9.6299    0.0000 C   0  0
    9.9097   10.0451    0.0000 C   0  0
    9.1847   10.0451    0.0000 C   0  0
    8.4597    9.6299    0.0000 C   0  0
    7.7348   10.0451    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010108

> <Synonyms>
LMGL03010108

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010108

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22904

> <Molecular_Formula>
C54H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4054    7.3701    0.0000 C   0  0
   18.6891    6.9577    0.0000 C   0  0  1  0  0  0
   17.9731    7.3701    0.0000 C   0  0
   17.2569    6.9577    0.0000 O   0  0
   16.5409    7.3701    0.0000 C   0  0
   16.5409    8.1977    0.0000 O   0  0
   18.2752    6.2417    0.0000 O   0  0
   17.5592    5.8278    0.0000 C   0  0
   17.5592    5.0000    0.0000 O   0  0
   16.8432    6.2417    0.0000 C   0  0
   15.8249    6.9577    0.0000 C   0  0
   19.4054    8.1970    0.0000 O   0  0
   19.9900    8.7817    0.0000 C   0  0
   19.9900    9.6086    0.0000 C   0  0
   20.7062    8.3682    0.0000 O   0  0
   16.1217    5.8278    0.0000 C   0  0
   15.4000    6.2417    0.0000 C   0  0
   14.6783    5.8278    0.0000 C   0  0
   13.9567    6.2417    0.0000 C   0  0
   13.2350    5.8278    0.0000 C   0  0
   12.5133    6.2417    0.0000 C   0  0
   11.7917    5.8278    0.0000 C   0  0
   11.0700    6.2417    0.0000 C   0  0
   10.3483    5.8278    0.0000 C   0  0
    9.6267    6.2417    0.0000 C   0  0
    8.9050    5.8278    0.0000 C   0  0
    8.1833    6.2417    0.0000 C   0  0
    7.4617    5.8278    0.0000 C   0  0
    6.7400    6.2417    0.0000 C   0  0
    6.0184    5.8278    0.0000 C   0  0
   15.1033    7.3701    0.0000 C   0  0
   14.3817    6.9577    0.0000 C   0  0
   13.6600    7.3701    0.0000 C   0  0
   12.9383    6.9577    0.0000 C   0  0
   12.2167    7.3701    0.0000 C   0  0
   11.4950    6.9577    0.0000 C   0  0
   10.7733    7.3701    0.0000 C   0  0
   10.0517    6.9577    0.0000 C   0  0
    9.3300    7.3701    0.0000 C   0  0
    8.6083    6.9577    0.0000 C   0  0
    7.8867    7.3701    0.0000 C   0  0
    7.1650    6.9577    0.0000 C   0  0
    6.4433    7.3701    0.0000 C   0  0
    5.7217    6.9577    0.0000 C   0  0
    5.0000    7.3701    0.0000 C   0  0
   19.2689   10.0221    0.0000 C   0  0
   18.5473    9.6087    0.0000 C   0  0
   17.8256   10.0221    0.0000 C   0  0
   17.1039    9.6087    0.0000 C   0  0
   16.3823   10.0221    0.0000 C   0  0
   15.6606    9.6087    0.0000 C   0  0
   14.9389   10.0221    0.0000 C   0  0
   14.2173   10.0221    0.0000 C   0  0
   13.4956    9.6087    0.0000 C   0  0
   12.7739   10.0221    0.0000 C   0  0
   12.0523   10.0221    0.0000 C   0  0
   11.3306    9.6087    0.0000 C   0  0
   10.6089   10.0221    0.0000 C   0  0
    9.8873   10.0221    0.0000 C   0  0
    9.1656    9.6087    0.0000 C   0  0
    8.4440   10.0221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010109

> <Synonyms>
LMGL03010109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010109

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22905

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6241    7.3597    0.0000 C   0  0
   17.9109    6.9492    0.0000 C   0  0  1  0  0  0
   17.1981    7.3597    0.0000 C   0  0
   16.4850    6.9492    0.0000 O   0  0
   15.7721    7.3597    0.0000 C   0  0
   15.7721    8.1837    0.0000 O   0  0
   17.4989    6.2363    0.0000 O   0  0
   16.7859    5.8242    0.0000 C   0  0
   16.7859    5.0000    0.0000 O   0  0
   16.0731    6.2363    0.0000 C   0  0
   15.0592    6.9492    0.0000 C   0  0
   18.6241    8.1830    0.0000 O   0  0
   19.2062    8.7653    0.0000 C   0  0
   19.2062    9.5886    0.0000 C   0  0
   19.9192    8.3535    0.0000 O   0  0
   15.3547    5.8242    0.0000 C   0  0
   14.6362    6.2363    0.0000 C   0  0
   13.9176    5.8242    0.0000 C   0  0
   13.1991    6.2363    0.0000 C   0  0
   12.4806    5.8242    0.0000 C   0  0
   11.7621    6.2363    0.0000 C   0  0
   11.0436    5.8242    0.0000 C   0  0
   10.3250    5.8242    0.0000 C   0  0
    9.6065    6.2363    0.0000 C   0  0
    8.8880    5.8242    0.0000 C   0  0
    8.1695    6.2363    0.0000 C   0  0
    7.4510    5.8242    0.0000 C   0  0
    6.7324    6.2363    0.0000 C   0  0
    6.0139    5.8242    0.0000 C   0  0
    5.2954    6.2363    0.0000 C   0  0
   14.3408    7.3597    0.0000 C   0  0
   13.6223    6.9492    0.0000 C   0  0
   12.9037    7.3597    0.0000 C   0  0
   12.1852    6.9492    0.0000 C   0  0
   11.4667    7.3597    0.0000 C   0  0
   10.7482    6.9492    0.0000 C   0  0
   10.0296    7.3597    0.0000 C   0  0
    9.3111    6.9492    0.0000 C   0  0
    8.5926    7.3597    0.0000 C   0  0
    7.8741    6.9492    0.0000 C   0  0
    7.1556    7.3597    0.0000 C   0  0
    6.4370    6.9492    0.0000 C   0  0
    5.7185    7.3597    0.0000 C   0  0
    5.0000    6.9492    0.0000 C   0  0
   18.4882   10.0002    0.0000 C   0  0
   17.7697    9.5887    0.0000 C   0  0
   17.0512   10.0002    0.0000 C   0  0
   16.3327    9.5887    0.0000 C   0  0
   15.6142   10.0002    0.0000 C   0  0
   14.8956    9.5887    0.0000 C   0  0
   14.1771   10.0002    0.0000 C   0  0
   13.4586    9.5887    0.0000 C   0  0
   12.7401   10.0002    0.0000 C   0  0
   12.0215    9.5887    0.0000 C   0  0
   11.3030   10.0002    0.0000 C   0  0
   10.5845    9.5887    0.0000 C   0  0
    9.8660   10.0002    0.0000 C   0  0
    9.1475    9.5887    0.0000 C   0  0
    8.4289   10.0002    0.0000 C   0  0
    7.7104    9.5887    0.0000 C   0  0
    6.9919   10.0002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010110

> <Synonyms>
LMGL03010110

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010110

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22906

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6239    7.3597    0.0000 C   0  0
   17.9107    6.9492    0.0000 C   0  0  1  0  0  0
   17.1979    7.3597    0.0000 C   0  0
   16.4848    6.9492    0.0000 O   0  0
   15.7720    7.3597    0.0000 C   0  0
   15.7720    8.1837    0.0000 O   0  0
   17.4987    6.2362    0.0000 O   0  0
   16.7858    5.8242    0.0000 C   0  0
   16.7858    5.0000    0.0000 O   0  0
   16.0729    6.2362    0.0000 C   0  0
   15.0590    6.9492    0.0000 C   0  0
   18.6239    8.1830    0.0000 O   0  0
   19.2060    8.7652    0.0000 C   0  0
   19.2060    9.5885    0.0000 C   0  0
   19.9190    8.3534    0.0000 O   0  0
   15.3545    5.8242    0.0000 C   0  0
   14.6360    6.2362    0.0000 C   0  0
   13.9175    5.8242    0.0000 C   0  0
   13.1990    6.2362    0.0000 C   0  0
   12.4805    5.8242    0.0000 C   0  0
   11.7620    6.2362    0.0000 C   0  0
   11.0435    5.8242    0.0000 C   0  0
   10.3250    6.2362    0.0000 C   0  0
    9.6065    5.8242    0.0000 C   0  0
    8.8879    6.2362    0.0000 C   0  0
    8.1694    5.8242    0.0000 C   0  0
    7.4509    6.2362    0.0000 C   0  0
    6.7324    5.8242    0.0000 C   0  0
    6.0139    6.2362    0.0000 C   0  0
    5.2954    5.8242    0.0000 C   0  0
   14.3406    7.3597    0.0000 C   0  0
   13.6221    6.9492    0.0000 C   0  0
   12.9036    7.3597    0.0000 C   0  0
   12.1851    6.9492    0.0000 C   0  0
   11.4666    7.3597    0.0000 C   0  0
   10.7481    6.9492    0.0000 C   0  0
   10.0296    7.3597    0.0000 C   0  0
    9.3111    7.3597    0.0000 C   0  0
    8.5926    6.9492    0.0000 C   0  0
    7.8740    7.3597    0.0000 C   0  0
    7.1555    6.9492    0.0000 C   0  0
    6.4370    7.3597    0.0000 C   0  0
    5.7185    6.9492    0.0000 C   0  0
    5.0000    7.3597    0.0000 C   0  0
   18.4880   10.0001    0.0000 C   0  0
   17.7695    9.5886    0.0000 C   0  0
   17.0510   10.0001    0.0000 C   0  0
   16.3325    9.5886    0.0000 C   0  0
   15.6140   10.0001    0.0000 C   0  0
   14.8955    9.5886    0.0000 C   0  0
   14.1770   10.0001    0.0000 C   0  0
   13.4585    9.5886    0.0000 C   0  0
   12.7400   10.0001    0.0000 C   0  0
   12.0214    9.5886    0.0000 C   0  0
   11.3029   10.0001    0.0000 C   0  0
   10.5844    9.5886    0.0000 C   0  0
    9.8659   10.0001    0.0000 C   0  0
    9.1474    9.5886    0.0000 C   0  0
    8.4289   10.0001    0.0000 C   0  0
    7.7104    9.5886    0.0000 C   0  0
    6.9919   10.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010111

> <Synonyms>
LMGL03010111

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010111

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22907

> <Molecular_Formula>
C55H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.5941    7.3546    0.0000 C   0  0
   17.8825    6.9449    0.0000 C   0  0  1  0  0  0
   17.1713    7.3546    0.0000 C   0  0
   16.4597    6.9449    0.0000 O   0  0
   15.7484    7.3546    0.0000 C   0  0
   15.7484    8.1767    0.0000 O   0  0
   17.4714    6.2335    0.0000 O   0  0
   16.7600    5.8224    0.0000 C   0  0
   16.7600    5.0000    0.0000 O   0  0
   16.0487    6.2335    0.0000 C   0  0
   15.0371    6.9449    0.0000 C   0  0
   18.5941    8.1760    0.0000 O   0  0
   19.1749    8.7570    0.0000 C   0  0
   19.1749    9.5785    0.0000 C   0  0
   19.8864    8.3461    0.0000 O   0  0
   15.3319    5.8224    0.0000 C   0  0
   14.6150    6.2335    0.0000 C   0  0
   13.8980    5.8224    0.0000 C   0  0
   13.1811    6.2335    0.0000 C   0  0
   12.4641    5.8224    0.0000 C   0  0
   11.7472    6.2335    0.0000 C   0  0
   11.0303    5.8224    0.0000 C   0  0
   10.3133    6.2335    0.0000 C   0  0
    9.5964    5.8224    0.0000 C   0  0
    8.8794    6.2335    0.0000 C   0  0
    8.1625    5.8224    0.0000 C   0  0
    7.4456    6.2335    0.0000 C   0  0
    6.7286    5.8224    0.0000 C   0  0
    6.0117    6.2335    0.0000 C   0  0
    5.2947    5.8224    0.0000 C   0  0
   14.3202    7.3546    0.0000 C   0  0
   13.6033    6.9449    0.0000 C   0  0
   12.8863    7.3546    0.0000 C   0  0
   12.1694    6.9449    0.0000 C   0  0
   11.4525    7.3546    0.0000 C   0  0
   10.7355    6.9449    0.0000 C   0  0
   10.0186    7.3546    0.0000 C   0  0
    9.3016    6.9449    0.0000 C   0  0
    8.5847    7.3546    0.0000 C   0  0
    7.8678    6.9449    0.0000 C   0  0
    7.1508    7.3546    0.0000 C   0  0
    6.4339    6.9449    0.0000 C   0  0
    5.7169    7.3546    0.0000 C   0  0
    5.0000    6.9449    0.0000 C   0  0
   18.4586    9.9892    0.0000 C   0  0
   17.7416    9.5786    0.0000 C   0  0
   17.0247    9.9892    0.0000 C   0  0
   16.3077    9.5786    0.0000 C   0  0
   15.5908    9.9892    0.0000 C   0  0
   14.8739    9.5786    0.0000 C   0  0
   14.1569    9.9892    0.0000 C   0  0
   13.4400    9.5786    0.0000 C   0  0
   12.7230    9.9892    0.0000 C   0  0
   12.0061    9.5786    0.0000 C   0  0
   11.2892    9.9892    0.0000 C   0  0
   10.5722    9.5786    0.0000 C   0  0
    9.8553    9.9892    0.0000 C   0  0
    9.1383    9.5786    0.0000 C   0  0
    8.4214    9.9892    0.0000 C   0  0
    7.7045    9.5786    0.0000 C   0  0
    6.9875    9.9892    0.0000 C   0  0
    6.2706    9.5786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010112

> <Synonyms>
LMGL03010112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010112

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22908

> <Molecular_Formula>
C56H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.81459

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6538    7.3649    0.0000 C   0  0
   17.9391    6.9534    0.0000 C   0  0  1  0  0  0
   17.2247    7.3649    0.0000 C   0  0
   16.5100    6.9534    0.0000 O   0  0
   15.7956    7.3649    0.0000 C   0  0
   15.7956    8.1907    0.0000 O   0  0
   17.5261    6.2390    0.0000 O   0  0
   16.8116    5.8260    0.0000 C   0  0
   16.8116    5.0000    0.0000 O   0  0
   16.0973    6.2390    0.0000 C   0  0
   15.0811    6.9534    0.0000 C   0  0
   18.6538    8.1900    0.0000 O   0  0
   19.2371    8.7735    0.0000 C   0  0
   19.2371    9.5986    0.0000 C   0  0
   19.9517    8.3608    0.0000 O   0  0
   15.3773    5.8260    0.0000 C   0  0
   14.6572    6.2390    0.0000 C   0  0
   13.9371    5.8260    0.0000 C   0  0
   13.2170    6.2390    0.0000 C   0  0
   12.4969    5.8260    0.0000 C   0  0
   11.7768    6.2390    0.0000 C   0  0
   11.0567    5.8260    0.0000 C   0  0
   10.3367    6.2390    0.0000 C   0  0
    9.6166    5.8260    0.0000 C   0  0
    8.8965    6.2390    0.0000 C   0  0
    8.1764    5.8260    0.0000 C   0  0
    7.4563    6.2390    0.0000 C   0  0
    6.7362    5.8260    0.0000 C   0  0
    6.0161    6.2390    0.0000 C   0  0
   14.3611    7.3649    0.0000 C   0  0
   13.6411    6.9534    0.0000 C   0  0
   12.9210    7.3649    0.0000 C   0  0
   12.2009    6.9534    0.0000 C   0  0
   11.4808    7.3649    0.0000 C   0  0
   10.7607    6.9534    0.0000 C   0  0
   10.0406    7.3649    0.0000 C   0  0
    9.3205    6.9534    0.0000 C   0  0
    8.6004    7.3649    0.0000 C   0  0
    7.8804    6.9534    0.0000 C   0  0
    7.1603    7.3649    0.0000 C   0  0
    6.4402    6.9534    0.0000 C   0  0
    5.7201    7.3649    0.0000 C   0  0
    5.0000    6.9534    0.0000 C   0  0
   18.5177   10.0111    0.0000 C   0  0
   17.7976    9.5987    0.0000 C   0  0
   17.0775   10.0111    0.0000 C   0  0
   16.3574    9.5987    0.0000 C   0  0
   15.6373   10.0111    0.0000 C   0  0
   14.9172    9.5987    0.0000 C   0  0
   14.1971   10.0111    0.0000 C   0  0
   13.4770    9.5987    0.0000 C   0  0
   12.7570   10.0111    0.0000 C   0  0
   12.0369   10.0111    0.0000 C   0  0
   11.3168    9.5987    0.0000 C   0  0
   10.5967   10.0111    0.0000 C   0  0
    9.8766   10.0111    0.0000 C   0  0
    9.1565    9.5987    0.0000 C   0  0
    8.4364   10.0111    0.0000 C   0  0
    7.7163    9.5987    0.0000 C   0  0
    6.9962   10.0111    0.0000 C   0  0
    6.2762    9.5987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010115

> <Synonyms>
LMGL03010115

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010115

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22909

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3416    7.3596    0.0000 C   0  0
   18.6285    6.9491    0.0000 C   0  0  1  0  0  0
   17.9157    7.3596    0.0000 C   0  0
   17.2026    6.9491    0.0000 O   0  0
   16.4899    7.3596    0.0000 C   0  0
   16.4899    8.1835    0.0000 O   0  0
   18.2165    6.2362    0.0000 O   0  0
   17.5036    5.8241    0.0000 C   0  0
   17.5036    5.0000    0.0000 O   0  0
   16.7908    6.2362    0.0000 C   0  0
   15.7770    6.9491    0.0000 C   0  0
   19.3416    8.1828    0.0000 O   0  0
   19.9237    8.7650    0.0000 C   0  0
   19.9237    9.5882    0.0000 C   0  0
   20.6366    8.3533    0.0000 O   0  0
   16.0724    5.8241    0.0000 C   0  0
   15.3540    6.2362    0.0000 C   0  0
   14.6355    5.8241    0.0000 C   0  0
   13.9170    6.2362    0.0000 C   0  0
   13.1986    5.8241    0.0000 C   0  0
   12.4801    6.2362    0.0000 C   0  0
   11.7616    5.8241    0.0000 C   0  0
   11.0431    6.2362    0.0000 C   0  0
   10.3247    5.8241    0.0000 C   0  0
    9.6062    6.2362    0.0000 C   0  0
    8.8877    5.8241    0.0000 C   0  0
    8.1693    6.2362    0.0000 C   0  0
    7.4508    5.8241    0.0000 C   0  0
    6.7323    6.2362    0.0000 C   0  0
    6.0138    5.8241    0.0000 C   0  0
    5.2954    6.2362    0.0000 C   0  0
   15.0586    7.3596    0.0000 C   0  0
   14.3401    6.9491    0.0000 C   0  0
   13.6217    7.3596    0.0000 C   0  0
   12.9032    6.9491    0.0000 C   0  0
   12.1847    7.3596    0.0000 C   0  0
   11.4662    6.9491    0.0000 C   0  0
   10.7478    7.3596    0.0000 C   0  0
   10.0293    7.3596    0.0000 C   0  0
    9.3108    6.9491    0.0000 C   0  0
    8.5924    7.3596    0.0000 C   0  0
    7.8739    6.9491    0.0000 C   0  0
    7.1554    7.3596    0.0000 C   0  0
    6.4369    6.9491    0.0000 C   0  0
    5.7185    7.3596    0.0000 C   0  0
    5.0000    6.9491    0.0000 C   0  0
   19.2058    9.9999    0.0000 C   0  0
   18.4873    9.5883    0.0000 C   0  0
   17.7688    9.9999    0.0000 C   0  0
   17.0504    9.5883    0.0000 C   0  0
   16.3319    9.9999    0.0000 C   0  0
   15.6134    9.5883    0.0000 C   0  0
   14.8950    9.9999    0.0000 C   0  0
   14.1765    9.5883    0.0000 C   0  0
   13.4580    9.9999    0.0000 C   0  0
   12.7395    9.5883    0.0000 C   0  0
   12.0211    9.9999    0.0000 C   0  0
   11.3026    9.5883    0.0000 C   0  0
   10.5841    9.9999    0.0000 C   0  0
    9.8656    9.5883    0.0000 C   0  0
    9.1472    9.9999    0.0000 C   0  0
    8.4287    9.5883    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010116

> <Synonyms>
LMGL03010116

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010116

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22910

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4368    7.3752    0.0000 C   0  0
   18.7189    6.9620    0.0000 C   0  0  1  0  0  0
   18.0014    7.3752    0.0000 C   0  0
   17.2836    6.9620    0.0000 O   0  0
   16.5661    7.3752    0.0000 C   0  0
   16.5661    8.2047    0.0000 O   0  0
   18.3042    6.2444    0.0000 O   0  0
   17.5866    5.8296    0.0000 C   0  0
   17.5866    5.0000    0.0000 O   0  0
   16.8691    6.2444    0.0000 C   0  0
   15.8485    6.9620    0.0000 C   0  0
   19.4368    8.2040    0.0000 O   0  0
   20.0227    8.7900    0.0000 C   0  0
   20.0227    9.6187    0.0000 C   0  0
   20.7404    8.3755    0.0000 O   0  0
   16.1459    5.8296    0.0000 C   0  0
   15.4227    6.2444    0.0000 C   0  0
   14.6994    5.8296    0.0000 C   0  0
   13.9762    6.2444    0.0000 C   0  0
   13.2530    5.8296    0.0000 C   0  0
   12.5297    6.2444    0.0000 C   0  0
   11.8065    5.8296    0.0000 C   0  0
   11.0832    5.8296    0.0000 C   0  0
   10.3600    6.2444    0.0000 C   0  0
    9.6368    5.8296    0.0000 C   0  0
    8.9135    5.8296    0.0000 C   0  0
    8.1903    6.2444    0.0000 C   0  0
    7.4671    5.8296    0.0000 C   0  0
    6.7438    6.2444    0.0000 C   0  0
    6.0206    5.8296    0.0000 C   0  0
   15.1254    7.3752    0.0000 C   0  0
   14.4021    6.9620    0.0000 C   0  0
   13.6789    7.3752    0.0000 C   0  0
   12.9556    6.9620    0.0000 C   0  0
   12.2324    7.3752    0.0000 C   0  0
   11.5092    6.9620    0.0000 C   0  0
   10.7859    7.3752    0.0000 C   0  0
   10.0627    7.3752    0.0000 C   0  0
    9.3394    6.9620    0.0000 C   0  0
    8.6162    7.3752    0.0000 C   0  0
    7.8930    7.3752    0.0000 C   0  0
    7.1697    6.9620    0.0000 C   0  0
    6.4465    7.3752    0.0000 C   0  0
    5.7232    6.9620    0.0000 C   0  0
    5.0000    7.3752    0.0000 C   0  0
   19.3001   10.0330    0.0000 C   0  0
   18.5768    9.6188    0.0000 C   0  0
   17.8536   10.0330    0.0000 C   0  0
   17.1303    9.6188    0.0000 C   0  0
   16.4071   10.0330    0.0000 C   0  0
   15.6839    9.6188    0.0000 C   0  0
   14.9606   10.0330    0.0000 C   0  0
   14.2374    9.6188    0.0000 C   0  0
   13.5141   10.0330    0.0000 C   0  0
   12.7909    9.6188    0.0000 C   0  0
   12.0677   10.0330    0.0000 C   0  0
   11.3444    9.6188    0.0000 C   0  0
   10.6212   10.0330    0.0000 C   0  0
    9.8979    9.6188    0.0000 C   0  0
    9.1747   10.0330    0.0000 C   0  0
    8.4515    9.6188    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010117

> <Synonyms>
LMGL03010117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010117

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22911

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3417    7.3596    0.0000 C   0  0
   18.6286    6.9491    0.0000 C   0  0  1  0  0  0
   17.9158    7.3596    0.0000 C   0  0
   17.2028    6.9491    0.0000 O   0  0
   16.4900    7.3596    0.0000 C   0  0
   16.4900    8.1836    0.0000 O   0  0
   18.2166    6.2362    0.0000 O   0  0
   17.5037    5.8242    0.0000 C   0  0
   17.5037    5.0000    0.0000 O   0  0
   16.7909    6.2362    0.0000 C   0  0
   15.7771    6.9491    0.0000 C   0  0
   19.3417    8.1829    0.0000 O   0  0
   19.9238    8.7650    0.0000 C   0  0
   19.9238    9.5883    0.0000 C   0  0
   20.6368    8.3533    0.0000 O   0  0
   16.0726    5.8242    0.0000 C   0  0
   15.3541    6.2362    0.0000 C   0  0
   14.6356    5.8242    0.0000 C   0  0
   13.9171    6.2362    0.0000 C   0  0
   13.1986    5.8242    0.0000 C   0  0
   12.4802    6.2362    0.0000 C   0  0
   11.7617    5.8242    0.0000 C   0  0
   11.0432    6.2362    0.0000 C   0  0
   10.3247    5.8242    0.0000 C   0  0
    9.6062    6.2362    0.0000 C   0  0
    8.8878    5.8242    0.0000 C   0  0
    8.1693    6.2362    0.0000 C   0  0
    7.4508    5.8242    0.0000 C   0  0
    6.7323    6.2362    0.0000 C   0  0
    6.0139    5.8242    0.0000 C   0  0
    5.2954    6.2362    0.0000 C   0  0
   15.0587    7.3596    0.0000 C   0  0
   14.3402    6.9491    0.0000 C   0  0
   13.6217    7.3596    0.0000 C   0  0
   12.9033    6.9491    0.0000 C   0  0
   12.1848    7.3596    0.0000 C   0  0
   11.4663    6.9491    0.0000 C   0  0
   10.7478    7.3596    0.0000 C   0  0
   10.0294    6.9491    0.0000 C   0  0
    9.3109    7.3596    0.0000 C   0  0
    8.5924    6.9491    0.0000 C   0  0
    7.8739    7.3596    0.0000 C   0  0
    7.1554    6.9491    0.0000 C   0  0
    6.4370    7.3596    0.0000 C   0  0
    5.7185    6.9491    0.0000 C   0  0
    5.0000    7.3596    0.0000 C   0  0
   19.2059    9.9999    0.0000 C   0  0
   18.4874    9.5884    0.0000 C   0  0
   17.7690    9.9999    0.0000 C   0  0
   17.0505    9.5884    0.0000 C   0  0
   16.3320    9.9999    0.0000 C   0  0
   15.6135    9.5884    0.0000 C   0  0
   14.8950    9.9999    0.0000 C   0  0
   14.1766    9.9999    0.0000 C   0  0
   13.4581    9.5884    0.0000 C   0  0
   12.7396    9.9999    0.0000 C   0  0
   12.0211    9.5884    0.0000 C   0  0
   11.3027    9.9999    0.0000 C   0  0
   10.5842    9.5884    0.0000 C   0  0
    9.8657    9.9999    0.0000 C   0  0
    9.1472    9.5884    0.0000 C   0  0
    8.4287    9.9999    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010119

> <Synonyms>
LMGL03010119

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010119

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22912

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4369    7.3753    0.0000 C   0  0
   18.7191    6.9620    0.0000 C   0  0  1  0  0  0
   18.0016    7.3753    0.0000 C   0  0
   17.2837    6.9620    0.0000 O   0  0
   16.5662    7.3753    0.0000 C   0  0
   16.5662    8.2047    0.0000 O   0  0
   18.3043    6.2444    0.0000 O   0  0
   17.5867    5.8296    0.0000 C   0  0
   17.5867    5.0000    0.0000 O   0  0
   16.8692    6.2444    0.0000 C   0  0
   15.8486    6.9620    0.0000 C   0  0
   19.4369    8.2040    0.0000 O   0  0
   20.0228    8.7900    0.0000 C   0  0
   20.0228    9.6187    0.0000 C   0  0
   20.7406    8.3756    0.0000 O   0  0
   16.1460    5.8296    0.0000 C   0  0
   15.4228    6.2444    0.0000 C   0  0
   14.6995    5.8296    0.0000 C   0  0
   13.9763    6.2444    0.0000 C   0  0
   13.2530    5.8296    0.0000 C   0  0
   12.5298    6.2444    0.0000 C   0  0
   11.8066    5.8296    0.0000 C   0  0
   11.0833    5.8296    0.0000 C   0  0
   10.3601    6.2444    0.0000 C   0  0
    9.6368    5.8296    0.0000 C   0  0
    8.9136    5.8296    0.0000 C   0  0
    8.1903    6.2444    0.0000 C   0  0
    7.4671    5.8296    0.0000 C   0  0
    6.7438    6.2444    0.0000 C   0  0
    6.0206    5.8296    0.0000 C   0  0
   15.1255    7.3753    0.0000 C   0  0
   14.4022    6.9620    0.0000 C   0  0
   13.6790    7.3753    0.0000 C   0  0
   12.9557    6.9620    0.0000 C   0  0
   12.2325    7.3753    0.0000 C   0  0
   11.5092    6.9620    0.0000 C   0  0
   10.7860    7.3753    0.0000 C   0  0
   10.0627    7.3753    0.0000 C   0  0
    9.3395    6.9620    0.0000 C   0  0
    8.6162    7.3753    0.0000 C   0  0
    7.8930    6.9620    0.0000 C   0  0
    7.1697    7.3753    0.0000 C   0  0
    6.4465    6.9620    0.0000 C   0  0
    5.7232    7.3753    0.0000 C   0  0
    5.0000    6.9620    0.0000 C   0  0
   19.3002   10.0331    0.0000 C   0  0
   18.5769    9.6188    0.0000 C   0  0
   17.8537   10.0331    0.0000 C   0  0
   17.1305    9.6188    0.0000 C   0  0
   16.4072   10.0331    0.0000 C   0  0
   15.6840    9.6188    0.0000 C   0  0
   14.9607   10.0331    0.0000 C   0  0
   14.2375   10.0331    0.0000 C   0  0
   13.5142    9.6188    0.0000 C   0  0
   12.7910   10.0331    0.0000 C   0  0
   12.0677    9.6188    0.0000 C   0  0
   11.3445   10.0331    0.0000 C   0  0
   10.6212    9.6188    0.0000 C   0  0
    9.8980   10.0331    0.0000 C   0  0
    9.1747    9.6188    0.0000 C   0  0
    8.4515   10.0331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010120

> <Synonyms>
LMGL03010120

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010120

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22913

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4370    7.3753    0.0000 C   0  0
   18.7192    6.9620    0.0000 C   0  0  1  0  0  0
   18.0017    7.3753    0.0000 C   0  0
   17.2839    6.9620    0.0000 O   0  0
   16.5663    7.3753    0.0000 C   0  0
   16.5663    8.2047    0.0000 O   0  0
   18.3045    6.2444    0.0000 O   0  0
   17.5868    5.8296    0.0000 C   0  0
   17.5868    5.0000    0.0000 O   0  0
   16.8693    6.2444    0.0000 C   0  0
   15.8487    6.9620    0.0000 C   0  0
   19.4370    8.2040    0.0000 O   0  0
   20.0230    8.7901    0.0000 C   0  0
   20.0230    9.6188    0.0000 C   0  0
   20.7407    8.3756    0.0000 O   0  0
   16.1461    5.8296    0.0000 C   0  0
   15.4229    6.2444    0.0000 C   0  0
   14.6996    5.8296    0.0000 C   0  0
   13.9764    6.2444    0.0000 C   0  0
   13.2531    5.8296    0.0000 C   0  0
   12.5299    6.2444    0.0000 C   0  0
   11.8066    5.8296    0.0000 C   0  0
   11.0834    5.8296    0.0000 C   0  0
   10.3601    6.2444    0.0000 C   0  0
    9.6369    5.8296    0.0000 C   0  0
    8.9136    5.8296    0.0000 C   0  0
    8.1904    6.2444    0.0000 C   0  0
    7.4671    5.8296    0.0000 C   0  0
    6.7438    6.2444    0.0000 C   0  0
    6.0206    5.8296    0.0000 C   0  0
   15.1256    7.3753    0.0000 C   0  0
   14.4023    6.9620    0.0000 C   0  0
   13.6790    7.3753    0.0000 C   0  0
   12.9558    6.9620    0.0000 C   0  0
   12.2325    7.3753    0.0000 C   0  0
   11.5093    6.9620    0.0000 C   0  0
   10.7860    7.3753    0.0000 C   0  0
   10.0628    6.9620    0.0000 C   0  0
    9.3395    7.3753    0.0000 C   0  0
    8.6163    6.9620    0.0000 C   0  0
    7.8930    7.3753    0.0000 C   0  0
    7.1698    6.9620    0.0000 C   0  0
    6.4465    7.3753    0.0000 C   0  0
    5.7233    6.9620    0.0000 C   0  0
    5.0000    7.3753    0.0000 C   0  0
   19.3003   10.0331    0.0000 C   0  0
   18.5771    9.6189    0.0000 C   0  0
   17.8538   10.0331    0.0000 C   0  0
   17.1306    9.6189    0.0000 C   0  0
   16.4073   10.0331    0.0000 C   0  0
   15.6841    9.6189    0.0000 C   0  0
   14.9608   10.0331    0.0000 C   0  0
   14.2376   10.0331    0.0000 C   0  0
   13.5143    9.6189    0.0000 C   0  0
   12.7911   10.0331    0.0000 C   0  0
   12.0678   10.0331    0.0000 C   0  0
   11.3445    9.6189    0.0000 C   0  0
   10.6213   10.0331    0.0000 C   0  0
    9.8980    9.6189    0.0000 C   0  0
    9.1748   10.0331    0.0000 C   0  0
    8.4515    9.6189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010123

> <Synonyms>
LMGL03010123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010123

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22914

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4368    7.3753    0.0000 C   0  0
   18.7190    6.9620    0.0000 C   0  0  1  0  0  0
   18.0015    7.3753    0.0000 C   0  0
   17.2837    6.9620    0.0000 O   0  0
   16.5662    7.3753    0.0000 C   0  0
   16.5662    8.2047    0.0000 O   0  0
   18.3043    6.2444    0.0000 O   0  0
   17.5866    5.8296    0.0000 C   0  0
   17.5866    5.0000    0.0000 O   0  0
   16.8691    6.2444    0.0000 C   0  0
   15.8485    6.9620    0.0000 C   0  0
   19.4368    8.2040    0.0000 O   0  0
   20.0228    8.7900    0.0000 C   0  0
   20.0228    9.6187    0.0000 C   0  0
   20.7405    8.3755    0.0000 O   0  0
   16.1460    5.8296    0.0000 C   0  0
   15.4227    6.2444    0.0000 C   0  0
   14.6995    5.8296    0.0000 C   0  0
   13.9762    6.2444    0.0000 C   0  0
   13.2530    5.8296    0.0000 C   0  0
   12.5298    6.2444    0.0000 C   0  0
   11.8065    5.8296    0.0000 C   0  0
   11.0833    5.8296    0.0000 C   0  0
   10.3600    6.2444    0.0000 C   0  0
    9.6368    5.8296    0.0000 C   0  0
    8.9135    6.2444    0.0000 C   0  0
    8.1903    5.8296    0.0000 C   0  0
    7.4671    6.2444    0.0000 C   0  0
    6.7438    5.8296    0.0000 C   0  0
    6.0206    6.2444    0.0000 C   0  0
   15.1254    7.3753    0.0000 C   0  0
   14.4022    6.9620    0.0000 C   0  0
   13.6789    7.3753    0.0000 C   0  0
   12.9557    6.9620    0.0000 C   0  0
   12.2324    7.3753    0.0000 C   0  0
   11.5092    6.9620    0.0000 C   0  0
   10.7859    7.3753    0.0000 C   0  0
   10.0627    7.3753    0.0000 C   0  0
    9.3395    6.9620    0.0000 C   0  0
    8.6162    7.3753    0.0000 C   0  0
    7.8930    6.9620    0.0000 C   0  0
    7.1697    7.3753    0.0000 C   0  0
    6.4465    6.9620    0.0000 C   0  0
    5.7232    7.3753    0.0000 C   0  0
    5.0000    6.9620    0.0000 C   0  0
   19.3001   10.0331    0.0000 C   0  0
   18.5769    9.6188    0.0000 C   0  0
   17.8536   10.0331    0.0000 C   0  0
   17.1304    9.6188    0.0000 C   0  0
   16.4072   10.0331    0.0000 C   0  0
   15.6839    9.6188    0.0000 C   0  0
   14.9607   10.0331    0.0000 C   0  0
   14.2374   10.0331    0.0000 C   0  0
   13.5142    9.6188    0.0000 C   0  0
   12.7909   10.0331    0.0000 C   0  0
   12.0677   10.0331    0.0000 C   0  0
   11.3444    9.6188    0.0000 C   0  0
   10.6212   10.0331    0.0000 C   0  0
    9.8980    9.6188    0.0000 C   0  0
    9.1747   10.0331    0.0000 C   0  0
    8.4515    9.6188    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010124

> <Synonyms>
LMGL03010124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010124

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22915

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.1085    7.3700    0.0000 C   0  0
   18.3922    6.9577    0.0000 C   0  0  1  0  0  0
   17.6763    7.3700    0.0000 C   0  0
   16.9600    6.9577    0.0000 O   0  0
   16.2441    7.3700    0.0000 C   0  0
   16.2441    8.1976    0.0000 O   0  0
   17.9784    6.2416    0.0000 O   0  0
   17.2623    5.8278    0.0000 C   0  0
   17.2623    5.0000    0.0000 O   0  0
   16.5464    6.2416    0.0000 C   0  0
   15.5280    6.9577    0.0000 C   0  0
   19.1085    8.1969    0.0000 O   0  0
   19.6931    8.7817    0.0000 C   0  0
   19.6931    9.6086    0.0000 C   0  0
   20.4092    8.3681    0.0000 O   0  0
   15.8248    5.8278    0.0000 C   0  0
   15.1032    6.2416    0.0000 C   0  0
   14.3815    5.8278    0.0000 C   0  0
   13.6599    6.2416    0.0000 C   0  0
   12.9382    5.8278    0.0000 C   0  0
   12.2166    6.2416    0.0000 C   0  0
   11.4949    5.8278    0.0000 C   0  0
   10.7732    6.2416    0.0000 C   0  0
   10.0516    5.8278    0.0000 C   0  0
    9.3299    6.2416    0.0000 C   0  0
    8.6083    5.8278    0.0000 C   0  0
    7.8866    6.2416    0.0000 C   0  0
    7.1650    5.8278    0.0000 C   0  0
    6.4433    6.2416    0.0000 C   0  0
    5.7217    5.8278    0.0000 C   0  0
    5.0000    6.2416    0.0000 C   0  0
   14.8065    7.3700    0.0000 C   0  0
   14.0848    6.9577    0.0000 C   0  0
   13.3632    7.3700    0.0000 C   0  0
   12.6415    6.9577    0.0000 C   0  0
   11.9199    7.3700    0.0000 C   0  0
   11.1982    6.9577    0.0000 C   0  0
   10.4766    7.3700    0.0000 C   0  0
    9.7549    6.9577    0.0000 C   0  0
    9.0332    7.3700    0.0000 C   0  0
    8.3116    6.9577    0.0000 C   0  0
    7.5899    7.3700    0.0000 C   0  0
    6.8683    6.9577    0.0000 C   0  0
    6.1466    7.3700    0.0000 C   0  0
    5.4250    6.9577    0.0000 C   0  0
   18.9720   10.0220    0.0000 C   0  0
   18.2504    9.6087    0.0000 C   0  0
   17.5287   10.0220    0.0000 C   0  0
   16.8071    9.6087    0.0000 C   0  0
   16.0854   10.0220    0.0000 C   0  0
   15.3638    9.6087    0.0000 C   0  0
   14.6421   10.0220    0.0000 C   0  0
   13.9205   10.0220    0.0000 C   0  0
   13.1988    9.6087    0.0000 C   0  0
   12.4771   10.0220    0.0000 C   0  0
   11.7555   10.0220    0.0000 C   0  0
   11.0338    9.6087    0.0000 C   0  0
   10.3122   10.0220    0.0000 C   0  0
    9.5905   10.0220    0.0000 C   0  0
    8.8689    9.6087    0.0000 C   0  0
    8.1472   10.0220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010125

> <Synonyms>
LMGL03010125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010125

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22916

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   18.7772    7.3863    0.0000 C   0  0
   18.0561    6.9711    0.0000 C   0  0  1  0  0  0
   17.3352    7.3863    0.0000 C   0  0
   16.6141    6.9711    0.0000 O   0  0
   15.8933    7.3863    0.0000 C   0  0
   15.8933    8.2195    0.0000 O   0  0
   17.6394    6.2502    0.0000 O   0  0
   16.9185    5.8335    0.0000 C   0  0
   16.9185    5.0000    0.0000 O   0  0
   16.1976    6.2502    0.0000 C   0  0
   15.1723    6.9711    0.0000 C   0  0
   18.7772    8.2188    0.0000 O   0  0
   19.3659    8.8076    0.0000 C   0  0
   19.3659    9.6402    0.0000 C   0  0
   20.0869    8.3912    0.0000 O   0  0
   15.4711    5.8335    0.0000 C   0  0
   14.7445    6.2502    0.0000 C   0  0
   14.0179    5.8335    0.0000 C   0  0
   13.2913    6.2502    0.0000 C   0  0
   12.5647    5.8335    0.0000 C   0  0
   11.8381    6.2502    0.0000 C   0  0
   11.1115    5.8335    0.0000 C   0  0
   10.3849    5.8335    0.0000 C   0  0
    9.6583    6.2502    0.0000 C   0  0
    8.9317    5.8335    0.0000 C   0  0
    8.2051    5.8335    0.0000 C   0  0
    7.4785    6.2502    0.0000 C   0  0
    6.7519    5.8335    0.0000 C   0  0
    6.0253    6.2502    0.0000 C   0  0
    5.2987    5.8335    0.0000 C   0  0
   14.4458    7.3863    0.0000 C   0  0
   13.7192    6.9711    0.0000 C   0  0
   12.9926    7.3863    0.0000 C   0  0
   12.2660    6.9711    0.0000 C   0  0
   11.5394    7.3863    0.0000 C   0  0
   10.8128    6.9711    0.0000 C   0  0
   10.0862    7.3863    0.0000 C   0  0
    9.3596    7.3863    0.0000 C   0  0
    8.6330    6.9711    0.0000 C   0  0
    7.9064    7.3863    0.0000 C   0  0
    7.1798    6.9711    0.0000 C   0  0
    6.4532    7.3863    0.0000 C   0  0
    5.7266    6.9711    0.0000 C   0  0
    5.0000    7.3863    0.0000 C   0  0
   18.6399   10.0564    0.0000 C   0  0
   17.9133    9.6403    0.0000 C   0  0
   17.1867   10.0564    0.0000 C   0  0
   16.4601    9.6403    0.0000 C   0  0
   15.7335   10.0564    0.0000 C   0  0
   15.0069    9.6403    0.0000 C   0  0
   14.2803   10.0564    0.0000 C   0  0
   13.5537   10.0564    0.0000 C   0  0
   12.8271    9.6403    0.0000 C   0  0
   12.1005   10.0564    0.0000 C   0  0
   11.3739   10.0564    0.0000 C   0  0
   10.6473    9.6403    0.0000 C   0  0
    9.9207   10.0564    0.0000 C   0  0
    9.1941   10.0564    0.0000 C   0  0
    8.4675    9.6403    0.0000 C   0  0
    7.7409   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010126

> <Synonyms>
LMGL03010126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010126

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22917

> <Molecular_Formula>
C54H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.68939

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4370    7.3753    0.0000 C   0  0
   18.7192    6.9620    0.0000 C   0  0  1  0  0  0
   18.0016    7.3753    0.0000 C   0  0
   17.2838    6.9620    0.0000 O   0  0
   16.5663    7.3753    0.0000 C   0  0
   16.5663    8.2047    0.0000 O   0  0
   18.3044    6.2444    0.0000 O   0  0
   17.5868    5.8296    0.0000 C   0  0
   17.5868    5.0000    0.0000 O   0  0
   16.8692    6.2444    0.0000 C   0  0
   15.8487    6.9620    0.0000 C   0  0
   19.4370    8.2040    0.0000 O   0  0
   20.0229    8.7900    0.0000 C   0  0
   20.0229    9.6188    0.0000 C   0  0
   20.7406    8.3756    0.0000 O   0  0
   16.1461    5.8296    0.0000 C   0  0
   15.4228    6.2444    0.0000 C   0  0
   14.6996    5.8296    0.0000 C   0  0
   13.9763    6.2444    0.0000 C   0  0
   13.2531    5.8296    0.0000 C   0  0
   12.5298    6.2444    0.0000 C   0  0
   11.8066    5.8296    0.0000 C   0  0
   11.0833    5.8296    0.0000 C   0  0
   10.3601    6.2444    0.0000 C   0  0
    9.6368    5.8296    0.0000 C   0  0
    8.9136    6.2444    0.0000 C   0  0
    8.1903    5.8296    0.0000 C   0  0
    7.4671    6.2444    0.0000 C   0  0
    6.7438    5.8296    0.0000 C   0  0
    6.0206    6.2444    0.0000 C   0  0
   15.1255    7.3753    0.0000 C   0  0
   14.4023    6.9620    0.0000 C   0  0
   13.6790    7.3753    0.0000 C   0  0
   12.9558    6.9620    0.0000 C   0  0
   12.2325    7.3753    0.0000 C   0  0
   11.5093    6.9620    0.0000 C   0  0
   10.7860    7.3753    0.0000 C   0  0
   10.0628    6.9620    0.0000 C   0  0
    9.3395    7.3753    0.0000 C   0  0
    8.6163    6.9620    0.0000 C   0  0
    7.8930    7.3753    0.0000 C   0  0
    7.1698    6.9620    0.0000 C   0  0
    6.4465    7.3753    0.0000 C   0  0
    5.7233    6.9620    0.0000 C   0  0
    5.0000    7.3753    0.0000 C   0  0
   19.3003   10.0331    0.0000 C   0  0
   18.5770    9.6189    0.0000 C   0  0
   17.8538   10.0331    0.0000 C   0  0
   17.1305    9.6189    0.0000 C   0  0
   16.4073   10.0331    0.0000 C   0  0
   15.6840    9.6189    0.0000 C   0  0
   14.9608   10.0331    0.0000 C   0  0
   14.2375   10.0331    0.0000 C   0  0
   13.5143    9.6189    0.0000 C   0  0
   12.7910   10.0331    0.0000 C   0  0
   12.0678   10.0331    0.0000 C   0  0
   11.3445    9.6189    0.0000 C   0  0
   10.6213   10.0331    0.0000 C   0  0
    9.8980   10.0331    0.0000 C   0  0
    9.1748    9.6189    0.0000 C   0  0
    8.4515   10.0331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010127

> <Synonyms>
LMGL03010127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010127

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22918

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6538    7.3649    0.0000 C   0  0
   17.9392    6.9534    0.0000 C   0  0  1  0  0  0
   17.2248    7.3649    0.0000 C   0  0
   16.5101    6.9534    0.0000 O   0  0
   15.7957    7.3649    0.0000 C   0  0
   15.7957    8.1907    0.0000 O   0  0
   17.5262    6.2390    0.0000 O   0  0
   16.8117    5.8260    0.0000 C   0  0
   16.8117    5.0000    0.0000 O   0  0
   16.0973    6.2390    0.0000 C   0  0
   15.0812    6.9534    0.0000 C   0  0
   18.6538    8.1900    0.0000 O   0  0
   19.2372    8.7735    0.0000 C   0  0
   19.2372    9.5986    0.0000 C   0  0
   19.9518    8.3608    0.0000 O   0  0
   15.3773    5.8260    0.0000 C   0  0
   14.6572    6.2390    0.0000 C   0  0
   13.9371    5.8260    0.0000 C   0  0
   13.2170    6.2390    0.0000 C   0  0
   12.4970    5.8260    0.0000 C   0  0
   11.7769    6.2390    0.0000 C   0  0
   11.0568    5.8260    0.0000 C   0  0
   10.3367    5.8260    0.0000 C   0  0
    9.6166    6.2390    0.0000 C   0  0
    8.8965    5.8260    0.0000 C   0  0
    8.1764    5.8260    0.0000 C   0  0
    7.4563    6.2390    0.0000 C   0  0
    6.7362    5.8260    0.0000 C   0  0
    6.0161    6.2390    0.0000 C   0  0
    5.2960    5.8260    0.0000 C   0  0
   14.3612    7.3649    0.0000 C   0  0
   13.6411    6.9534    0.0000 C   0  0
   12.9210    7.3649    0.0000 C   0  0
   12.2009    6.9534    0.0000 C   0  0
   11.4808    7.3649    0.0000 C   0  0
   10.7607    6.9534    0.0000 C   0  0
   10.0406    7.3649    0.0000 C   0  0
    9.3206    6.9534    0.0000 C   0  0
    8.6005    7.3649    0.0000 C   0  0
    7.8804    6.9534    0.0000 C   0  0
    7.1603    7.3649    0.0000 C   0  0
    6.4402    6.9534    0.0000 C   0  0
    5.7201    7.3649    0.0000 C   0  0
    5.0000    6.9534    0.0000 C   0  0
   18.5177   10.0111    0.0000 C   0  0
   17.7976    9.5987    0.0000 C   0  0
   17.0775   10.0111    0.0000 C   0  0
   16.3574    9.5987    0.0000 C   0  0
   15.6374   10.0111    0.0000 C   0  0
   14.9173    9.5987    0.0000 C   0  0
   14.1972   10.0111    0.0000 C   0  0
   13.4771    9.5987    0.0000 C   0  0
   12.7570   10.0111    0.0000 C   0  0
   12.0369    9.5987    0.0000 C   0  0
   11.3168   10.0111    0.0000 C   0  0
   10.5967    9.5987    0.0000 C   0  0
    9.8766   10.0111    0.0000 C   0  0
    9.1565    9.5987    0.0000 C   0  0
    8.4364   10.0111    0.0000 C   0  0
    7.7163    9.5987    0.0000 C   0  0
    6.9963   10.0111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010128

> <Synonyms>
LMGL03010128

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010128

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22919

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6536    7.3649    0.0000 C   0  0
   17.9390    6.9534    0.0000 C   0  0  1  0  0  0
   17.2246    7.3649    0.0000 C   0  0
   16.5099    6.9534    0.0000 O   0  0
   15.7955    7.3649    0.0000 C   0  0
   15.7955    8.1907    0.0000 O   0  0
   17.5260    6.2389    0.0000 O   0  0
   16.8115    5.8260    0.0000 C   0  0
   16.8115    5.0000    0.0000 O   0  0
   16.0972    6.2389    0.0000 C   0  0
   15.0810    6.9534    0.0000 C   0  0
   18.6536    8.1900    0.0000 O   0  0
   19.2370    8.7734    0.0000 C   0  0
   19.2370    9.5985    0.0000 C   0  0
   19.9516    8.3608    0.0000 O   0  0
   15.3772    5.8260    0.0000 C   0  0
   14.6571    6.2389    0.0000 C   0  0
   13.9370    5.8260    0.0000 C   0  0
   13.2169    6.2389    0.0000 C   0  0
   12.4968    5.8260    0.0000 C   0  0
   11.7768    6.2389    0.0000 C   0  0
   11.0567    5.8260    0.0000 C   0  0
   10.3366    5.8260    0.0000 C   0  0
    9.6165    6.2389    0.0000 C   0  0
    8.8964    5.8260    0.0000 C   0  0
    8.1764    6.2389    0.0000 C   0  0
    7.4563    5.8260    0.0000 C   0  0
    6.7362    6.2389    0.0000 C   0  0
    6.0161    5.8260    0.0000 C   0  0
    5.2960    6.2389    0.0000 C   0  0
   14.3611    7.3649    0.0000 C   0  0
   13.6410    6.9534    0.0000 C   0  0
   12.9209    7.3649    0.0000 C   0  0
   12.2008    6.9534    0.0000 C   0  0
   11.4807    7.3649    0.0000 C   0  0
   10.7606    6.9534    0.0000 C   0  0
   10.0406    7.3649    0.0000 C   0  0
    9.3205    7.3649    0.0000 C   0  0
    8.6004    6.9534    0.0000 C   0  0
    7.8803    7.3649    0.0000 C   0  0
    7.1602    6.9534    0.0000 C   0  0
    6.4402    7.3649    0.0000 C   0  0
    5.7201    6.9534    0.0000 C   0  0
    5.0000    7.3649    0.0000 C   0  0
   18.5175   10.0111    0.0000 C   0  0
   17.7974    9.5986    0.0000 C   0  0
   17.0774   10.0111    0.0000 C   0  0
   16.3573    9.5986    0.0000 C   0  0
   15.6372   10.0111    0.0000 C   0  0
   14.9171    9.5986    0.0000 C   0  0
   14.1970   10.0111    0.0000 C   0  0
   13.4770    9.5986    0.0000 C   0  0
   12.7569   10.0111    0.0000 C   0  0
   12.0368    9.5986    0.0000 C   0  0
   11.3167   10.0111    0.0000 C   0  0
   10.5966    9.5986    0.0000 C   0  0
    9.8766   10.0111    0.0000 C   0  0
    9.1565    9.5986    0.0000 C   0  0
    8.4364   10.0111    0.0000 C   0  0
    7.7163    9.5986    0.0000 C   0  0
    6.9962   10.0111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010129

> <Synonyms>
LMGL03010129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010129

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22920

> <Molecular_Formula>
C55H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3112    7.3546    0.0000 C   0  0
   18.5996    6.9449    0.0000 C   0  0  1  0  0  0
   17.8883    7.3546    0.0000 C   0  0
   17.1767    6.9449    0.0000 O   0  0
   16.4655    7.3546    0.0000 C   0  0
   16.4655    8.1768    0.0000 O   0  0
   18.1884    6.2335    0.0000 O   0  0
   17.4771    5.8224    0.0000 C   0  0
   17.4771    5.0000    0.0000 O   0  0
   16.7658    6.2335    0.0000 C   0  0
   15.7541    6.9449    0.0000 C   0  0
   19.3112    8.1761    0.0000 O   0  0
   19.8920    8.7570    0.0000 C   0  0
   19.8920    9.5785    0.0000 C   0  0
   20.6035    8.3462    0.0000 O   0  0
   16.0490    5.8224    0.0000 C   0  0
   15.3320    6.2335    0.0000 C   0  0
   14.6151    5.8224    0.0000 C   0  0
   13.8981    6.2335    0.0000 C   0  0
   13.1812    5.8224    0.0000 C   0  0
   12.4642    6.2335    0.0000 C   0  0
   11.7473    5.8224    0.0000 C   0  0
   11.0303    6.2335    0.0000 C   0  0
   10.3134    5.8224    0.0000 C   0  0
    9.5964    6.2335    0.0000 C   0  0
    8.8795    5.8224    0.0000 C   0  0
    8.1625    6.2335    0.0000 C   0  0
    7.4456    5.8224    0.0000 C   0  0
    6.7286    6.2335    0.0000 C   0  0
    6.0117    5.8224    0.0000 C   0  0
   15.0373    7.3546    0.0000 C   0  0
   14.3203    6.9449    0.0000 C   0  0
   13.6034    7.3546    0.0000 C   0  0
   12.8864    6.9449    0.0000 C   0  0
   12.1695    7.3546    0.0000 C   0  0
   11.4525    6.9449    0.0000 C   0  0
   10.7356    7.3546    0.0000 C   0  0
   10.0186    6.9449    0.0000 C   0  0
    9.3017    7.3546    0.0000 C   0  0
    8.5847    6.9449    0.0000 C   0  0
    7.8678    7.3546    0.0000 C   0  0
    7.1508    6.9449    0.0000 C   0  0
    6.4339    7.3546    0.0000 C   0  0
    5.7169    6.9449    0.0000 C   0  0
    5.0000    7.3546    0.0000 C   0  0
   19.1756    9.9893    0.0000 C   0  0
   18.4587    9.5786    0.0000 C   0  0
   17.7417    9.9893    0.0000 C   0  0
   17.0248    9.5786    0.0000 C   0  0
   16.3078    9.9893    0.0000 C   0  0
   15.5909    9.5786    0.0000 C   0  0
   14.8740    9.9893    0.0000 C   0  0
   14.1570    9.5786    0.0000 C   0  0
   13.4401    9.9893    0.0000 C   0  0
   12.7231    9.5786    0.0000 C   0  0
   12.0062    9.9893    0.0000 C   0  0
   11.2892    9.5786    0.0000 C   0  0
   10.5723    9.9893    0.0000 C   0  0
    9.8553    9.5786    0.0000 C   0  0
    9.1384    9.9893    0.0000 C   0  0
    8.4214    9.5786    0.0000 C   0  0
    7.7045    9.9893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010130

> <Synonyms>
LMGL03010130

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010130

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22921

> <Molecular_Formula>
C56H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.81459

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6233    7.3596    0.0000 C   0  0
   17.9102    6.9491    0.0000 C   0  0  1  0  0  0
   17.1974    7.3596    0.0000 C   0  0
   16.4843    6.9491    0.0000 O   0  0
   15.7715    7.3596    0.0000 C   0  0
   15.7715    8.1836    0.0000 O   0  0
   17.4981    6.2362    0.0000 O   0  0
   16.7852    5.8242    0.0000 C   0  0
   16.7852    5.0000    0.0000 O   0  0
   16.0725    6.2362    0.0000 C   0  0
   15.0586    6.9491    0.0000 C   0  0
   18.6233    8.1829    0.0000 O   0  0
   19.2053    8.7650    0.0000 C   0  0
   19.2053    9.5883    0.0000 C   0  0
   19.9183    8.3533    0.0000 O   0  0
   15.3541    5.8242    0.0000 C   0  0
   14.6356    6.2362    0.0000 C   0  0
   13.9171    5.8242    0.0000 C   0  0
   13.1986    6.2362    0.0000 C   0  0
   12.4802    5.8242    0.0000 C   0  0
   11.7617    6.2362    0.0000 C   0  0
   11.0432    5.8242    0.0000 C   0  0
   10.3247    5.8242    0.0000 C   0  0
    9.6062    6.2362    0.0000 C   0  0
    8.8878    5.8242    0.0000 C   0  0
    8.1693    6.2362    0.0000 C   0  0
    7.4508    5.8242    0.0000 C   0  0
    6.7323    6.2362    0.0000 C   0  0
    6.0139    5.8242    0.0000 C   0  0
    5.2954    6.2362    0.0000 C   0  0
   14.3402    7.3596    0.0000 C   0  0
   13.6217    6.9491    0.0000 C   0  0
   12.9033    7.3596    0.0000 C   0  0
   12.1848    6.9491    0.0000 C   0  0
   11.4663    7.3596    0.0000 C   0  0
   10.7478    6.9491    0.0000 C   0  0
   10.0294    7.3596    0.0000 C   0  0
    9.3109    6.9491    0.0000 C   0  0
    8.5924    7.3596    0.0000 C   0  0
    7.8739    6.9491    0.0000 C   0  0
    7.1554    7.3596    0.0000 C   0  0
    6.4370    6.9491    0.0000 C   0  0
    5.7185    7.3596    0.0000 C   0  0
    5.0000    6.9491    0.0000 C   0  0
   18.4874    9.9999    0.0000 C   0  0
   17.7690    9.5884    0.0000 C   0  0
   17.0505    9.9999    0.0000 C   0  0
   16.3320    9.5884    0.0000 C   0  0
   15.6135    9.9999    0.0000 C   0  0
   14.8950    9.5884    0.0000 C   0  0
   14.1766    9.9999    0.0000 C   0  0
   13.4581    9.5884    0.0000 C   0  0
   12.7396    9.9999    0.0000 C   0  0
   12.0211    9.5884    0.0000 C   0  0
   11.3027    9.9999    0.0000 C   0  0
   10.5842    9.5884    0.0000 C   0  0
    9.8657    9.9999    0.0000 C   0  0
    9.1472    9.5884    0.0000 C   0  0
    8.4287    9.9999    0.0000 C   0  0
    7.7103    9.5884    0.0000 C   0  0
    6.9918    9.9999    0.0000 C   0  0
    6.2733    9.5884    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010131

> <Synonyms>
LMGL03010131

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010131

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22922

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6231    7.3596    0.0000 C   0  0
   17.9100    6.9490    0.0000 C   0  0  1  0  0  0
   17.1972    7.3596    0.0000 C   0  0
   16.4841    6.9490    0.0000 O   0  0
   15.7713    7.3596    0.0000 C   0  0
   15.7713    8.1835    0.0000 O   0  0
   17.4980    6.2362    0.0000 O   0  0
   16.7851    5.8241    0.0000 C   0  0
   16.7851    5.0000    0.0000 O   0  0
   16.0723    6.2362    0.0000 C   0  0
   15.0585    6.9490    0.0000 C   0  0
   18.6231    8.1828    0.0000 O   0  0
   19.2051    8.7650    0.0000 C   0  0
   19.2051    9.5882    0.0000 C   0  0
   19.9181    8.3533    0.0000 O   0  0
   15.3539    5.8241    0.0000 C   0  0
   14.6355    6.2362    0.0000 C   0  0
   13.9170    5.8241    0.0000 C   0  0
   13.1985    6.2362    0.0000 C   0  0
   12.4801    5.8241    0.0000 C   0  0
   11.7616    6.2362    0.0000 C   0  0
   11.0431    5.8241    0.0000 C   0  0
   10.3246    6.2362    0.0000 C   0  0
    9.6062    5.8241    0.0000 C   0  0
    8.8877    6.2362    0.0000 C   0  0
    8.1692    5.8241    0.0000 C   0  0
    7.4508    6.2362    0.0000 C   0  0
    6.7323    5.8241    0.0000 C   0  0
    6.0138    6.2362    0.0000 C   0  0
    5.2954    5.8241    0.0000 C   0  0
   14.3401    7.3596    0.0000 C   0  0
   13.6216    6.9490    0.0000 C   0  0
   12.9031    7.3596    0.0000 C   0  0
   12.1847    6.9490    0.0000 C   0  0
   11.4662    7.3596    0.0000 C   0  0
   10.7477    6.9490    0.0000 C   0  0
   10.0293    7.3596    0.0000 C   0  0
    9.3108    7.3596    0.0000 C   0  0
    8.5923    6.9490    0.0000 C   0  0
    7.8739    7.3596    0.0000 C   0  0
    7.1554    6.9490    0.0000 C   0  0
    6.4369    7.3596    0.0000 C   0  0
    5.7185    6.9490    0.0000 C   0  0
    5.0000    7.3596    0.0000 C   0  0
   18.4872    9.9998    0.0000 C   0  0
   17.7688    9.5883    0.0000 C   0  0
   17.0503    9.9998    0.0000 C   0  0
   16.3318    9.5883    0.0000 C   0  0
   15.6134    9.9998    0.0000 C   0  0
   14.8949    9.5883    0.0000 C   0  0
   14.1764    9.9998    0.0000 C   0  0
   13.4580    9.5883    0.0000 C   0  0
   12.7395    9.9998    0.0000 C   0  0
   12.0210    9.5883    0.0000 C   0  0
   11.3026    9.9998    0.0000 C   0  0
   10.5841    9.5883    0.0000 C   0  0
    9.8656    9.9998    0.0000 C   0  0
    9.1472    9.5883    0.0000 C   0  0
    8.4287    9.9998    0.0000 C   0  0
    7.7102    9.5883    0.0000 C   0  0
    6.9918    9.9998    0.0000 C   0  0
    6.2733    9.5883    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010132

> <Synonyms>
LMGL03010132

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010132

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22923

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6232    7.3596    0.0000 C   0  0
   17.9101    6.9491    0.0000 C   0  0  1  0  0  0
   17.1973    7.3596    0.0000 C   0  0
   16.4842    6.9491    0.0000 O   0  0
   15.7714    7.3596    0.0000 C   0  0
   15.7714    8.1835    0.0000 O   0  0
   17.4981    6.2362    0.0000 O   0  0
   16.7852    5.8242    0.0000 C   0  0
   16.7852    5.0000    0.0000 O   0  0
   16.0724    6.2362    0.0000 C   0  0
   15.0586    6.9491    0.0000 C   0  0
   18.6232    8.1828    0.0000 O   0  0
   19.2052    8.7650    0.0000 C   0  0
   19.2052    9.5883    0.0000 C   0  0
   19.9182    8.3533    0.0000 O   0  0
   15.3540    5.8242    0.0000 C   0  0
   14.6355    6.2362    0.0000 C   0  0
   13.9171    5.8242    0.0000 C   0  0
   13.1986    6.2362    0.0000 C   0  0
   12.4801    5.8242    0.0000 C   0  0
   11.7616    6.2362    0.0000 C   0  0
   11.0432    5.8242    0.0000 C   0  0
   10.3247    6.2362    0.0000 C   0  0
    9.6062    5.8242    0.0000 C   0  0
    8.8877    6.2362    0.0000 C   0  0
    8.1693    5.8242    0.0000 C   0  0
    7.4508    6.2362    0.0000 C   0  0
    6.7323    5.8242    0.0000 C   0  0
    6.0138    6.2362    0.0000 C   0  0
    5.2954    5.8242    0.0000 C   0  0
   14.3402    7.3596    0.0000 C   0  0
   13.6217    6.9491    0.0000 C   0  0
   12.9032    7.3596    0.0000 C   0  0
   12.1848    6.9491    0.0000 C   0  0
   11.4663    7.3596    0.0000 C   0  0
   10.7478    6.9491    0.0000 C   0  0
   10.0293    7.3596    0.0000 C   0  0
    9.3109    6.9491    0.0000 C   0  0
    8.5924    7.3596    0.0000 C   0  0
    7.8739    6.9491    0.0000 C   0  0
    7.1554    7.3596    0.0000 C   0  0
    6.4370    6.9491    0.0000 C   0  0
    5.7185    7.3596    0.0000 C   0  0
    5.0000    6.9491    0.0000 C   0  0
   18.4874    9.9999    0.0000 C   0  0
   17.7689    9.5884    0.0000 C   0  0
   17.0504    9.9999    0.0000 C   0  0
   16.3319    9.5884    0.0000 C   0  0
   15.6135    9.9999    0.0000 C   0  0
   14.8950    9.5884    0.0000 C   0  0
   14.1765    9.9999    0.0000 C   0  0
   13.4580    9.5884    0.0000 C   0  0
   12.7396    9.9999    0.0000 C   0  0
   12.0211    9.9999    0.0000 C   0  0
   11.3026    9.5884    0.0000 C   0  0
   10.5841    9.9999    0.0000 C   0  0
    9.8657    9.5884    0.0000 C   0  0
    9.1472    9.9999    0.0000 C   0  0
    8.4287    9.5884    0.0000 C   0  0
    7.7102    9.9999    0.0000 C   0  0
    6.9918    9.5884    0.0000 C   0  0
    6.2733    9.9999    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010133

> <Synonyms>
LMGL03010133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010133

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
22924

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6837    7.3701    0.0000 C   0  0
   17.9674    6.9577    0.0000 C   0  0  1  0  0  0
   17.2515    7.3701    0.0000 C   0  0
   16.5352    6.9577    0.0000 O   0  0
   15.8193    7.3701    0.0000 C   0  0
   15.8193    8.1977    0.0000 O   0  0
   17.5536    6.2417    0.0000 O   0  0
   16.8375    5.8278    0.0000 C   0  0
   16.8375    5.0000    0.0000 O   0  0
   16.1216    6.2417    0.0000 C   0  0
   15.1032    6.9577    0.0000 C   0  0
   18.6837    8.1970    0.0000 O   0  0
   19.2683    8.7817    0.0000 C   0  0
   19.2683    9.6086    0.0000 C   0  0
   19.9845    8.3682    0.0000 O   0  0
   15.4000    5.8278    0.0000 C   0  0
   14.6783    6.2417    0.0000 C   0  0
   13.9567    5.8278    0.0000 C   0  0
   13.2350    6.2417    0.0000 C   0  0
   12.5133    5.8278    0.0000 C   0  0
   11.7917    6.2417    0.0000 C   0  0
   11.0700    5.8278    0.0000 C   0  0
   10.3483    5.8278    0.0000 C   0  0
    9.6267    6.2417    0.0000 C   0  0
    8.9050    5.8278    0.0000 C   0  0
    8.1833    6.2417    0.0000 C   0  0
    7.4617    5.8278    0.0000 C   0  0
    6.7400    6.2417    0.0000 C   0  0
    6.0184    5.8278    0.0000 C   0  0
   14.3817    7.3701    0.0000 C   0  0
   13.6600    6.9577    0.0000 C   0  0
   12.9383    7.3701    0.0000 C   0  0
   12.2167    6.9577    0.0000 C   0  0
   11.4950    7.3701    0.0000 C   0  0
   10.7733    6.9577    0.0000 C   0  0
   10.0517    7.3701    0.0000 C   0  0
    9.3300    6.9577    0.0000 C   0  0
    8.6083    7.3701    0.0000 C   0  0
    7.8867    6.9577    0.0000 C   0  0
    7.1650    7.3701    0.0000 C   0  0
    6.4433    6.9577    0.0000 C   0  0
    5.7217    7.3701    0.0000 C   0  0
    5.0000    6.9577    0.0000 C   0  0
   18.5473   10.0221    0.0000 C   0  0
   17.8256    9.6087    0.0000 C   0  0
   17.1039   10.0221    0.0000 C   0  0
   16.3823    9.6087    0.0000 C   0  0
   15.6606   10.0221    0.0000 C   0  0
   14.9389    9.6087    0.0000 C   0  0
   14.2173   10.0221    0.0000 C   0  0
   13.4956    9.6087    0.0000 C   0  0
   12.7739   10.0221    0.0000 C   0  0
   12.0523   10.0221    0.0000 C   0  0
   11.3306    9.6087    0.0000 C   0  0
   10.6089   10.0221    0.0000 C   0  0
    9.8873   10.0221    0.0000 C   0  0
    9.1656    9.6087    0.0000 C   0  0
    8.4439   10.0221    0.0000 C   0  0
    7.7223    9.6087    0.0000 C   0  0
    7.0006   10.0221    0.0000 C   0  0
    6.2790    9.6087    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010135

> <Synonyms>
LMGL03010135

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010135

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22925

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6836    7.3701    0.0000 C   0  0
   17.9674    6.9577    0.0000 C   0  0  1  0  0  0
   17.2514    7.3701    0.0000 C   0  0
   16.5352    6.9577    0.0000 O   0  0
   15.8192    7.3701    0.0000 C   0  0
   15.8192    8.1977    0.0000 O   0  0
   17.5535    6.2417    0.0000 O   0  0
   16.8375    5.8278    0.0000 C   0  0
   16.8375    5.0000    0.0000 O   0  0
   16.1215    6.2417    0.0000 C   0  0
   15.1032    6.9577    0.0000 C   0  0
   18.6836    8.1970    0.0000 O   0  0
   19.2683    8.7817    0.0000 C   0  0
   19.2683    9.6086    0.0000 C   0  0
   19.9844    8.3682    0.0000 O   0  0
   15.4000    5.8278    0.0000 C   0  0
   14.6783    6.2417    0.0000 C   0  0
   13.9566    5.8278    0.0000 C   0  0
   13.2350    6.2417    0.0000 C   0  0
   12.5133    5.8278    0.0000 C   0  0
   11.7916    6.2417    0.0000 C   0  0
   11.0700    5.8278    0.0000 C   0  0
   10.3483    6.2417    0.0000 C   0  0
    9.6267    5.8278    0.0000 C   0  0
    8.9050    6.2417    0.0000 C   0  0
    8.1833    5.8278    0.0000 C   0  0
    7.4617    6.2417    0.0000 C   0  0
    6.7400    5.8278    0.0000 C   0  0
    6.0183    6.2417    0.0000 C   0  0
   14.3816    7.3701    0.0000 C   0  0
   13.6599    6.9577    0.0000 C   0  0
   12.9383    7.3701    0.0000 C   0  0
   12.2166    6.9577    0.0000 C   0  0
   11.4950    7.3701    0.0000 C   0  0
   10.7733    6.9577    0.0000 C   0  0
   10.0516    7.3701    0.0000 C   0  0
    9.3300    6.9577    0.0000 C   0  0
    8.6083    7.3701    0.0000 C   0  0
    7.8866    6.9577    0.0000 C   0  0
    7.1650    7.3701    0.0000 C   0  0
    6.4433    6.9577    0.0000 C   0  0
    5.7217    7.3701    0.0000 C   0  0
    5.0000    6.9577    0.0000 C   0  0
   18.5472   10.0221    0.0000 C   0  0
   17.8255    9.6087    0.0000 C   0  0
   17.1039   10.0221    0.0000 C   0  0
   16.3822    9.6087    0.0000 C   0  0
   15.6606   10.0221    0.0000 C   0  0
   14.9389    9.6087    0.0000 C   0  0
   14.2172    9.6087    0.0000 C   0  0
   13.4956   10.0221    0.0000 C   0  0
   12.7739    9.6087    0.0000 C   0  0
   12.0522    9.6087    0.0000 C   0  0
   11.3306   10.0221    0.0000 C   0  0
   10.6089    9.6087    0.0000 C   0  0
    9.8873    9.6087    0.0000 C   0  0
    9.1656   10.0221    0.0000 C   0  0
    8.4439    9.6087    0.0000 C   0  0
    7.7223   10.0221    0.0000 C   0  0
    7.0006    9.6087    0.0000 C   0  0
    6.2789   10.0221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010136

> <Synonyms>
LMGL03010136

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010136

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22926

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3722    7.3646    0.0000 C   0  0
   18.6576    6.9532    0.0000 C   0  0  1  0  0  0
   17.9433    7.3646    0.0000 C   0  0
   17.2287    6.9532    0.0000 O   0  0
   16.5144    7.3646    0.0000 C   0  0
   16.5144    8.1903    0.0000 O   0  0
   18.2447    6.2388    0.0000 O   0  0
   17.5303    5.8259    0.0000 C   0  0
   17.5303    5.0000    0.0000 O   0  0
   16.8160    6.2388    0.0000 C   0  0
   15.8000    6.9532    0.0000 C   0  0
   19.3722    8.1896    0.0000 O   0  0
   19.9555    8.7730    0.0000 C   0  0
   19.9555    9.5980    0.0000 C   0  0
   20.6700    8.3604    0.0000 O   0  0
   16.0961    5.8259    0.0000 C   0  0
   15.3761    6.2388    0.0000 C   0  0
   14.6561    5.8259    0.0000 C   0  0
   13.9361    6.2388    0.0000 C   0  0
   13.2161    5.8259    0.0000 C   0  0
   12.4961    6.2388    0.0000 C   0  0
   11.7761    5.8259    0.0000 C   0  0
   11.0561    6.2388    0.0000 C   0  0
   10.3360    5.8259    0.0000 C   0  0
    9.6160    6.2388    0.0000 C   0  0
    8.8960    5.8259    0.0000 C   0  0
    8.1760    6.2388    0.0000 C   0  0
    7.4560    5.8259    0.0000 C   0  0
    6.7360    6.2388    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
    5.2960    6.2388    0.0000 C   0  0
   15.0801    7.3646    0.0000 C   0  0
   14.3601    6.9532    0.0000 C   0  0
   13.6401    7.3646    0.0000 C   0  0
   12.9201    6.9532    0.0000 C   0  0
   12.2001    7.3646    0.0000 C   0  0
   11.4801    6.9532    0.0000 C   0  0
   10.7600    7.3646    0.0000 C   0  0
   10.0400    7.3646    0.0000 C   0  0
    9.3200    6.9532    0.0000 C   0  0
    8.6000    7.3646    0.0000 C   0  0
    7.8800    7.3646    0.0000 C   0  0
    7.1600    6.9532    0.0000 C   0  0
    6.4400    7.3646    0.0000 C   0  0
    5.7200    6.9532    0.0000 C   0  0
    5.0000    7.3646    0.0000 C   0  0
   19.2361   10.0105    0.0000 C   0  0
   18.5161    9.5981    0.0000 C   0  0
   17.7961   10.0105    0.0000 C   0  0
   17.0761    9.5981    0.0000 C   0  0
   16.3561   10.0105    0.0000 C   0  0
   15.6361    9.5981    0.0000 C   0  0
   14.9161   10.0105    0.0000 C   0  0
   14.1961    9.5981    0.0000 C   0  0
   13.4761   10.0105    0.0000 C   0  0
   12.7561    9.5981    0.0000 C   0  0
   12.0361   10.0105    0.0000 C   0  0
   11.3161    9.5981    0.0000 C   0  0
   10.5960   10.0105    0.0000 C   0  0
    9.8760    9.5981    0.0000 C   0  0
    9.1560   10.0105    0.0000 C   0  0
    8.4360    9.5981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010137

> <Synonyms>
LMGL03010137

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22927

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3726    7.3647    0.0000 C   0  0
   18.6579    6.9533    0.0000 C   0  0  1  0  0  0
   17.9436    7.3647    0.0000 C   0  0
   17.2290    6.9533    0.0000 O   0  0
   16.5147    7.3647    0.0000 C   0  0
   16.5147    8.1904    0.0000 O   0  0
   18.2450    6.2388    0.0000 O   0  0
   17.5306    5.8259    0.0000 C   0  0
   17.5306    5.0000    0.0000 O   0  0
   16.8163    6.2388    0.0000 C   0  0
   15.8003    6.9533    0.0000 C   0  0
   19.3726    8.1897    0.0000 O   0  0
   19.9559    8.7731    0.0000 C   0  0
   19.9559    9.5982    0.0000 C   0  0
   20.6704    8.3605    0.0000 O   0  0
   16.0964    5.8259    0.0000 C   0  0
   15.3763    6.2388    0.0000 C   0  0
   14.6563    5.8259    0.0000 C   0  0
   13.9363    6.2388    0.0000 C   0  0
   13.2163    5.8259    0.0000 C   0  0
   12.4962    6.2388    0.0000 C   0  0
   11.7762    5.8259    0.0000 C   0  0
   11.0562    5.8259    0.0000 C   0  0
   10.3362    6.2388    0.0000 C   0  0
    9.6162    5.8259    0.0000 C   0  0
    8.8961    6.2388    0.0000 C   0  0
    8.1761    5.8259    0.0000 C   0  0
    7.4561    6.2388    0.0000 C   0  0
    6.7361    5.8259    0.0000 C   0  0
    6.0160    6.2388    0.0000 C   0  0
    5.2960    5.8259    0.0000 C   0  0
   15.0803    7.3647    0.0000 C   0  0
   14.3603    6.9533    0.0000 C   0  0
   13.6403    7.3647    0.0000 C   0  0
   12.9203    6.9533    0.0000 C   0  0
   12.2002    7.3647    0.0000 C   0  0
   11.4802    6.9533    0.0000 C   0  0
   10.7602    7.3647    0.0000 C   0  0
   10.0402    6.9533    0.0000 C   0  0
    9.3201    7.3647    0.0000 C   0  0
    8.6001    6.9533    0.0000 C   0  0
    7.8801    7.3647    0.0000 C   0  0
    7.1601    6.9533    0.0000 C   0  0
    6.4400    7.3647    0.0000 C   0  0
    5.7200    6.9533    0.0000 C   0  0
    5.0000    7.3647    0.0000 C   0  0
   19.2365   10.0107    0.0000 C   0  0
   18.5164    9.5983    0.0000 C   0  0
   17.7964   10.0107    0.0000 C   0  0
   17.0764    9.5983    0.0000 C   0  0
   16.3564   10.0107    0.0000 C   0  0
   15.6363    9.5983    0.0000 C   0  0
   14.9163   10.0107    0.0000 C   0  0
   14.1963   10.0107    0.0000 C   0  0
   13.4763    9.5983    0.0000 C   0  0
   12.7563   10.0107    0.0000 C   0  0
   12.0362    9.5983    0.0000 C   0  0
   11.3162   10.0107    0.0000 C   0  0
   10.5962    9.5983    0.0000 C   0  0
    9.8762   10.0107    0.0000 C   0  0
    9.1561    9.5983    0.0000 C   0  0
    8.4361   10.0107    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010138

> <Synonyms>
LMGL03010138

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010138

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22928

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3724    7.3646    0.0000 C   0  0
   18.6577    6.9532    0.0000 C   0  0  1  0  0  0
   17.9434    7.3646    0.0000 C   0  0
   17.2288    6.9532    0.0000 O   0  0
   16.5145    7.3646    0.0000 C   0  0
   16.5145    8.1904    0.0000 O   0  0
   18.2448    6.2388    0.0000 O   0  0
   17.5304    5.8259    0.0000 C   0  0
   17.5304    5.0000    0.0000 O   0  0
   16.8161    6.2388    0.0000 C   0  0
   15.8001    6.9532    0.0000 C   0  0
   19.3724    8.1897    0.0000 O   0  0
   19.9557    8.7731    0.0000 C   0  0
   19.9557    9.5981    0.0000 C   0  0
   20.6702    8.3605    0.0000 O   0  0
   16.0962    5.8259    0.0000 C   0  0
   15.3762    6.2388    0.0000 C   0  0
   14.6562    5.8259    0.0000 C   0  0
   13.9362    6.2388    0.0000 C   0  0
   13.2162    5.8259    0.0000 C   0  0
   12.4961    6.2388    0.0000 C   0  0
   11.7761    5.8259    0.0000 C   0  0
   11.0561    6.2388    0.0000 C   0  0
   10.3361    5.8259    0.0000 C   0  0
    9.6161    6.2388    0.0000 C   0  0
    8.8961    5.8259    0.0000 C   0  0
    8.1761    6.2388    0.0000 C   0  0
    7.4560    5.8259    0.0000 C   0  0
    6.7360    6.2388    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
    5.2960    6.2388    0.0000 C   0  0
   15.0802    7.3646    0.0000 C   0  0
   14.3602    6.9532    0.0000 C   0  0
   13.6402    7.3646    0.0000 C   0  0
   12.9201    6.9532    0.0000 C   0  0
   12.2001    7.3646    0.0000 C   0  0
   11.4801    6.9532    0.0000 C   0  0
   10.7601    7.3646    0.0000 C   0  0
   10.0401    7.3646    0.0000 C   0  0
    9.3201    6.9532    0.0000 C   0  0
    8.6001    7.3646    0.0000 C   0  0
    7.8801    6.9532    0.0000 C   0  0
    7.1600    7.3646    0.0000 C   0  0
    6.4400    6.9532    0.0000 C   0  0
    5.7200    7.3646    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
   19.2363   10.0106    0.0000 C   0  0
   18.5162    9.5982    0.0000 C   0  0
   17.7962   10.0106    0.0000 C   0  0
   17.0762    9.5982    0.0000 C   0  0
   16.3562   10.0106    0.0000 C   0  0
   15.6362    9.5982    0.0000 C   0  0
   14.9162   10.0106    0.0000 C   0  0
   14.1962   10.0106    0.0000 C   0  0
   13.4762    9.5982    0.0000 C   0  0
   12.7561   10.0106    0.0000 C   0  0
   12.0361    9.5982    0.0000 C   0  0
   11.3161   10.0106    0.0000 C   0  0
   10.5961    9.5982    0.0000 C   0  0
    9.8761   10.0106    0.0000 C   0  0
    9.1561    9.5982    0.0000 C   0  0
    8.4361   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010139

> <Synonyms>
LMGL03010139

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010139

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22929

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4685    7.3805    0.0000 C   0  0
   18.7491    6.9663    0.0000 C   0  0  1  0  0  0
   18.0300    7.3805    0.0000 C   0  0
   17.3106    6.9663    0.0000 O   0  0
   16.5915    7.3805    0.0000 C   0  0
   16.5915    8.2117    0.0000 O   0  0
   18.3334    6.2471    0.0000 O   0  0
   17.6142    5.8314    0.0000 C   0  0
   17.6142    5.0000    0.0000 O   0  0
   16.8951    6.2471    0.0000 C   0  0
   15.8723    6.9663    0.0000 C   0  0
   19.4685    8.2110    0.0000 O   0  0
   20.0557    8.7983    0.0000 C   0  0
   20.0557    9.6288    0.0000 C   0  0
   20.7750    8.3829    0.0000 O   0  0
   16.1704    5.8314    0.0000 C   0  0
   15.4456    6.2471    0.0000 C   0  0
   14.7207    5.8314    0.0000 C   0  0
   13.9959    6.2471    0.0000 C   0  0
   13.2711    5.8314    0.0000 C   0  0
   12.5463    6.2471    0.0000 C   0  0
   11.8214    5.8314    0.0000 C   0  0
   11.0966    5.8314    0.0000 C   0  0
   10.3718    6.2471    0.0000 C   0  0
    9.6469    5.8314    0.0000 C   0  0
    8.9221    5.8314    0.0000 C   0  0
    8.1973    6.2471    0.0000 C   0  0
    7.4725    5.8314    0.0000 C   0  0
    6.7476    6.2471    0.0000 C   0  0
    6.0228    5.8314    0.0000 C   0  0
   15.1476    7.3805    0.0000 C   0  0
   14.4228    6.9663    0.0000 C   0  0
   13.6979    7.3805    0.0000 C   0  0
   12.9731    6.9663    0.0000 C   0  0
   12.2483    7.3805    0.0000 C   0  0
   11.5234    6.9663    0.0000 C   0  0
   10.7986    7.3805    0.0000 C   0  0
   10.0738    7.3805    0.0000 C   0  0
    9.3490    6.9663    0.0000 C   0  0
    8.6241    7.3805    0.0000 C   0  0
    7.8993    7.3805    0.0000 C   0  0
    7.1745    6.9663    0.0000 C   0  0
    6.4497    7.3805    0.0000 C   0  0
    5.7248    6.9663    0.0000 C   0  0
    5.0000    7.3805    0.0000 C   0  0
   19.3314   10.0441    0.0000 C   0  0
   18.6066    9.6289    0.0000 C   0  0
   17.8818   10.0441    0.0000 C   0  0
   17.1570    9.6289    0.0000 C   0  0
   16.4321   10.0441    0.0000 C   0  0
   15.7073    9.6289    0.0000 C   0  0
   14.9825   10.0441    0.0000 C   0  0
   14.2577   10.0441    0.0000 C   0  0
   13.5328    9.6289    0.0000 C   0  0
   12.8080   10.0441    0.0000 C   0  0
   12.0832    9.6289    0.0000 C   0  0
   11.3583   10.0441    0.0000 C   0  0
   10.6335    9.6289    0.0000 C   0  0
    9.9087   10.0441    0.0000 C   0  0
    9.1839    9.6289    0.0000 C   0  0
    8.4590   10.0441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010140

> <Synonyms>
LMGL03010140

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010140

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22930

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3725    7.3647    0.0000 C   0  0
   18.6579    6.9533    0.0000 C   0  0  1  0  0  0
   17.9436    7.3647    0.0000 C   0  0
   17.2289    6.9533    0.0000 O   0  0
   16.5146    7.3647    0.0000 C   0  0
   16.5146    8.1904    0.0000 O   0  0
   18.2450    6.2388    0.0000 O   0  0
   17.5306    5.8259    0.0000 C   0  0
   17.5306    5.0000    0.0000 O   0  0
   16.8162    6.2388    0.0000 C   0  0
   15.8002    6.9533    0.0000 C   0  0
   19.3725    8.1897    0.0000 O   0  0
   19.9558    8.7731    0.0000 C   0  0
   19.9558    9.5981    0.0000 C   0  0
   20.6703    8.3605    0.0000 O   0  0
   16.0963    5.8259    0.0000 C   0  0
   15.3763    6.2388    0.0000 C   0  0
   14.6563    5.8259    0.0000 C   0  0
   13.9362    6.2388    0.0000 C   0  0
   13.2162    5.8259    0.0000 C   0  0
   12.4962    6.2388    0.0000 C   0  0
   11.7762    5.8259    0.0000 C   0  0
   11.0562    6.2388    0.0000 C   0  0
   10.3361    5.8259    0.0000 C   0  0
    9.6161    6.2388    0.0000 C   0  0
    8.8961    5.8259    0.0000 C   0  0
    8.1761    6.2388    0.0000 C   0  0
    7.4561    5.8259    0.0000 C   0  0
    6.7360    6.2388    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
    5.2960    6.2388    0.0000 C   0  0
   15.0803    7.3647    0.0000 C   0  0
   14.3603    6.9533    0.0000 C   0  0
   13.6402    7.3647    0.0000 C   0  0
   12.9202    6.9533    0.0000 C   0  0
   12.2002    7.3647    0.0000 C   0  0
   11.4802    6.9533    0.0000 C   0  0
   10.7602    7.3647    0.0000 C   0  0
   10.0401    6.9533    0.0000 C   0  0
    9.3201    7.3647    0.0000 C   0  0
    8.6001    6.9533    0.0000 C   0  0
    7.8801    7.3647    0.0000 C   0  0
    7.1601    6.9533    0.0000 C   0  0
    6.4400    7.3647    0.0000 C   0  0
    5.7200    6.9533    0.0000 C   0  0
    5.0000    7.3647    0.0000 C   0  0
   19.2364   10.0106    0.0000 C   0  0
   18.5164    9.5982    0.0000 C   0  0
   17.7964   10.0106    0.0000 C   0  0
   17.0763    9.5982    0.0000 C   0  0
   16.3563   10.0106    0.0000 C   0  0
   15.6363    9.5982    0.0000 C   0  0
   14.9163   10.0106    0.0000 C   0  0
   14.1963   10.0106    0.0000 C   0  0
   13.4762    9.5982    0.0000 C   0  0
   12.7562   10.0106    0.0000 C   0  0
   12.0362   10.0106    0.0000 C   0  0
   11.3162    9.5982    0.0000 C   0  0
   10.5962   10.0106    0.0000 C   0  0
    9.8761    9.5982    0.0000 C   0  0
    9.1561   10.0106    0.0000 C   0  0
    8.4361    9.5982    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010143

> <Synonyms>
LMGL03010143

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010143

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22931

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4686    7.3805    0.0000 C   0  0
   18.7492    6.9663    0.0000 C   0  0  1  0  0  0
   18.0301    7.3805    0.0000 C   0  0
   17.3107    6.9663    0.0000 O   0  0
   16.5916    7.3805    0.0000 C   0  0
   16.5916    8.2117    0.0000 O   0  0
   18.3335    6.2471    0.0000 O   0  0
   17.6143    5.8314    0.0000 C   0  0
   17.6143    5.0000    0.0000 O   0  0
   16.8952    6.2471    0.0000 C   0  0
   15.8724    6.9663    0.0000 C   0  0
   19.4686    8.2110    0.0000 O   0  0
   20.0558    8.7983    0.0000 C   0  0
   20.0558    9.6289    0.0000 C   0  0
   20.7751    8.3830    0.0000 O   0  0
   16.1705    5.8314    0.0000 C   0  0
   15.4457    6.2471    0.0000 C   0  0
   14.7208    5.8314    0.0000 C   0  0
   13.9960    6.2471    0.0000 C   0  0
   13.2712    5.8314    0.0000 C   0  0
   12.5463    6.2471    0.0000 C   0  0
   11.8215    5.8314    0.0000 C   0  0
   11.0967    5.8314    0.0000 C   0  0
   10.3718    6.2471    0.0000 C   0  0
    9.6470    5.8314    0.0000 C   0  0
    8.9222    5.8314    0.0000 C   0  0
    8.1973    6.2471    0.0000 C   0  0
    7.4725    5.8314    0.0000 C   0  0
    6.7477    6.2471    0.0000 C   0  0
    6.0228    5.8314    0.0000 C   0  0
   15.1477    7.3805    0.0000 C   0  0
   14.4228    6.9663    0.0000 C   0  0
   13.6980    7.3805    0.0000 C   0  0
   12.9732    6.9663    0.0000 C   0  0
   12.2483    7.3805    0.0000 C   0  0
   11.5235    6.9663    0.0000 C   0  0
   10.7987    7.3805    0.0000 C   0  0
   10.0738    7.3805    0.0000 C   0  0
    9.3490    6.9663    0.0000 C   0  0
    8.6242    7.3805    0.0000 C   0  0
    7.8993    6.9663    0.0000 C   0  0
    7.1745    7.3805    0.0000 C   0  0
    6.4497    6.9663    0.0000 C   0  0
    5.7248    7.3805    0.0000 C   0  0
    5.0000    6.9663    0.0000 C   0  0
   19.3316   10.0441    0.0000 C   0  0
   18.6068    9.6290    0.0000 C   0  0
   17.8819   10.0441    0.0000 C   0  0
   17.1571    9.6290    0.0000 C   0  0
   16.4322   10.0441    0.0000 C   0  0
   15.7074    9.6290    0.0000 C   0  0
   14.9826   10.0441    0.0000 C   0  0
   14.2577   10.0441    0.0000 C   0  0
   13.5329    9.6290    0.0000 C   0  0
   12.8081   10.0441    0.0000 C   0  0
   12.0832   10.0441    0.0000 C   0  0
   11.3584    9.6290    0.0000 C   0  0
   10.6336   10.0441    0.0000 C   0  0
    9.9087    9.6290    0.0000 C   0  0
    9.1839   10.0441    0.0000 C   0  0
    8.4591    9.6290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010144

> <Synonyms>
LMGL03010144

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010144

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22932

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.1394    7.3752    0.0000 C   0  0
   18.4216    6.9620    0.0000 C   0  0  1  0  0  0
   17.7041    7.3752    0.0000 C   0  0
   16.9863    6.9620    0.0000 O   0  0
   16.2688    7.3752    0.0000 C   0  0
   16.2688    8.2047    0.0000 O   0  0
   18.0069    6.2444    0.0000 O   0  0
   17.2892    5.8296    0.0000 C   0  0
   17.2892    5.0000    0.0000 O   0  0
   16.5717    6.2444    0.0000 C   0  0
   15.5512    6.9620    0.0000 C   0  0
   19.1394    8.2040    0.0000 O   0  0
   19.7254    8.7900    0.0000 C   0  0
   19.7254    9.6187    0.0000 C   0  0
   20.4431    8.3755    0.0000 O   0  0
   15.8486    5.8296    0.0000 C   0  0
   15.1254    6.2444    0.0000 C   0  0
   14.4021    5.8296    0.0000 C   0  0
   13.6789    6.2444    0.0000 C   0  0
   12.9556    5.8296    0.0000 C   0  0
   12.2324    6.2444    0.0000 C   0  0
   11.5092    5.8296    0.0000 C   0  0
   10.7859    5.8296    0.0000 C   0  0
   10.0627    6.2444    0.0000 C   0  0
    9.3394    5.8296    0.0000 C   0  0
    8.6162    6.2444    0.0000 C   0  0
    7.8930    5.8296    0.0000 C   0  0
    7.1697    6.2444    0.0000 C   0  0
    6.4465    5.8296    0.0000 C   0  0
    5.7232    6.2444    0.0000 C   0  0
    5.0000    5.8296    0.0000 C   0  0
   14.8280    7.3752    0.0000 C   0  0
   14.1048    6.9620    0.0000 C   0  0
   13.3815    7.3752    0.0000 C   0  0
   12.6583    6.9620    0.0000 C   0  0
   11.9351    7.3752    0.0000 C   0  0
   11.2118    6.9620    0.0000 C   0  0
   10.4886    7.3752    0.0000 C   0  0
    9.7653    6.9620    0.0000 C   0  0
    9.0421    7.3752    0.0000 C   0  0
    8.3189    6.9620    0.0000 C   0  0
    7.5956    7.3752    0.0000 C   0  0
    6.8724    6.9620    0.0000 C   0  0
    6.1491    7.3752    0.0000 C   0  0
    5.4259    6.9620    0.0000 C   0  0
   19.0027   10.0330    0.0000 C   0  0
   18.2795    9.6188    0.0000 C   0  0
   17.5562   10.0330    0.0000 C   0  0
   16.8330    9.6188    0.0000 C   0  0
   16.1098   10.0330    0.0000 C   0  0
   15.3865    9.6188    0.0000 C   0  0
   14.6633   10.0330    0.0000 C   0  0
   13.9400   10.0330    0.0000 C   0  0
   13.2168    9.6188    0.0000 C   0  0
   12.4936   10.0330    0.0000 C   0  0
   11.7703   10.0330    0.0000 C   0  0
   11.0471    9.6188    0.0000 C   0  0
   10.3238   10.0330    0.0000 C   0  0
    9.6006   10.0330    0.0000 C   0  0
    8.8774    9.6188    0.0000 C   0  0
    8.1541   10.0330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010145

> <Synonyms>
LMGL03010145

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010145

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22933

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.1392    7.3752    0.0000 C   0  0
   18.4214    6.9620    0.0000 C   0  0  1  0  0  0
   17.7039    7.3752    0.0000 C   0  0
   16.9861    6.9620    0.0000 O   0  0
   16.2686    7.3752    0.0000 C   0  0
   16.2686    8.2046    0.0000 O   0  0
   18.0067    6.2444    0.0000 O   0  0
   17.2891    5.8296    0.0000 C   0  0
   17.2891    5.0000    0.0000 O   0  0
   16.5716    6.2444    0.0000 C   0  0
   15.5510    6.9620    0.0000 C   0  0
   19.1392    8.2039    0.0000 O   0  0
   19.7251    8.7899    0.0000 C   0  0
   19.7251    9.6186    0.0000 C   0  0
   20.4428    8.3755    0.0000 O   0  0
   15.8484    5.8296    0.0000 C   0  0
   15.1252    6.2444    0.0000 C   0  0
   14.4020    5.8296    0.0000 C   0  0
   13.6787    6.2444    0.0000 C   0  0
   12.9555    5.8296    0.0000 C   0  0
   12.2323    6.2444    0.0000 C   0  0
   11.5091    5.8296    0.0000 C   0  0
   10.7858    6.2444    0.0000 C   0  0
   10.0626    5.8296    0.0000 C   0  0
    9.3394    6.2444    0.0000 C   0  0
    8.6161    5.8296    0.0000 C   0  0
    7.8929    6.2444    0.0000 C   0  0
    7.1697    5.8296    0.0000 C   0  0
    6.4465    6.2444    0.0000 C   0  0
    5.7232    5.8296    0.0000 C   0  0
    5.0000    6.2444    0.0000 C   0  0
   14.8279    7.3752    0.0000 C   0  0
   14.1046    6.9620    0.0000 C   0  0
   13.3814    7.3752    0.0000 C   0  0
   12.6582    6.9620    0.0000 C   0  0
   11.9350    7.3752    0.0000 C   0  0
   11.2117    6.9620    0.0000 C   0  0
   10.4885    7.3752    0.0000 C   0  0
    9.7653    7.3752    0.0000 C   0  0
    9.0420    6.9620    0.0000 C   0  0
    8.3188    7.3752    0.0000 C   0  0
    7.5956    6.9620    0.0000 C   0  0
    6.8724    7.3752    0.0000 C   0  0
    6.1491    6.9620    0.0000 C   0  0
    5.4259    7.3752    0.0000 C   0  0
   19.0025   10.0330    0.0000 C   0  0
   18.2793    9.6187    0.0000 C   0  0
   17.5561   10.0330    0.0000 C   0  0
   16.8328    9.6187    0.0000 C   0  0
   16.1096   10.0330    0.0000 C   0  0
   15.3864    9.6187    0.0000 C   0  0
   14.6631   10.0330    0.0000 C   0  0
   13.9399   10.0330    0.0000 C   0  0
   13.2167    9.6187    0.0000 C   0  0
   12.4935   10.0330    0.0000 C   0  0
   11.7702   10.0330    0.0000 C   0  0
   11.0470    9.6187    0.0000 C   0  0
   10.3238   10.0330    0.0000 C   0  0
    9.6005   10.0330    0.0000 C   0  0
    8.8773    9.6187    0.0000 C   0  0
    8.1541   10.0330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010146

> <Synonyms>
LMGL03010146

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010146

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22934

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4687    7.3805    0.0000 C   0  0
   18.7493    6.9663    0.0000 C   0  0  1  0  0  0
   18.0302    7.3805    0.0000 C   0  0
   17.3108    6.9663    0.0000 O   0  0
   16.5917    7.3805    0.0000 C   0  0
   16.5917    8.2118    0.0000 O   0  0
   18.3337    6.2471    0.0000 O   0  0
   17.6145    5.8315    0.0000 C   0  0
   17.6145    5.0000    0.0000 O   0  0
   16.8954    6.2471    0.0000 C   0  0
   15.8725    6.9663    0.0000 C   0  0
   19.4687    8.2110    0.0000 O   0  0
   20.0560    8.7984    0.0000 C   0  0
   20.0560    9.6289    0.0000 C   0  0
   20.7753    8.3830    0.0000 O   0  0
   16.1706    5.8315    0.0000 C   0  0
   15.4458    6.2471    0.0000 C   0  0
   14.7209    5.8315    0.0000 C   0  0
   13.9961    6.2471    0.0000 C   0  0
   13.2712    5.8315    0.0000 C   0  0
   12.5464    6.2471    0.0000 C   0  0
   11.8216    5.8315    0.0000 C   0  0
   11.0967    5.8315    0.0000 C   0  0
   10.3719    6.2471    0.0000 C   0  0
    9.6470    5.8315    0.0000 C   0  0
    8.9222    5.8315    0.0000 C   0  0
    8.1974    6.2471    0.0000 C   0  0
    7.4725    5.8315    0.0000 C   0  0
    6.7477    6.2471    0.0000 C   0  0
    6.0228    5.8315    0.0000 C   0  0
   15.1478    7.3805    0.0000 C   0  0
   14.4229    6.9663    0.0000 C   0  0
   13.6981    7.3805    0.0000 C   0  0
   12.9733    6.9663    0.0000 C   0  0
   12.2484    7.3805    0.0000 C   0  0
   11.5236    6.9663    0.0000 C   0  0
   10.7987    7.3805    0.0000 C   0  0
   10.0739    6.9663    0.0000 C   0  0
    9.3491    7.3805    0.0000 C   0  0
    8.6242    6.9663    0.0000 C   0  0
    7.8994    7.3805    0.0000 C   0  0
    7.1745    6.9663    0.0000 C   0  0
    6.4497    7.3805    0.0000 C   0  0
    5.7248    6.9663    0.0000 C   0  0
    5.0000    7.3805    0.0000 C   0  0
   19.3317   10.0442    0.0000 C   0  0
   18.6069    9.6290    0.0000 C   0  0
   17.8820   10.0442    0.0000 C   0  0
   17.1572    9.6290    0.0000 C   0  0
   16.4324   10.0442    0.0000 C   0  0
   15.7075    9.6290    0.0000 C   0  0
   14.9827   10.0442    0.0000 C   0  0
   14.2578   10.0442    0.0000 C   0  0
   13.5330    9.6290    0.0000 C   0  0
   12.8082   10.0442    0.0000 C   0  0
   12.0833   10.0442    0.0000 C   0  0
   11.3585    9.6290    0.0000 C   0  0
   10.6336   10.0442    0.0000 C   0  0
    9.9088   10.0442    0.0000 C   0  0
    9.1839    9.6290    0.0000 C   0  0
    8.4591   10.0442    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010147

> <Synonyms>
LMGL03010147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010147

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22935

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.4685    7.3805    0.0000 C   0  0
   18.7491    6.9663    0.0000 C   0  0  1  0  0  0
   18.0300    7.3805    0.0000 C   0  0
   17.3106    6.9663    0.0000 O   0  0
   16.5916    7.3805    0.0000 C   0  0
   16.5916    8.2117    0.0000 O   0  0
   18.3335    6.2471    0.0000 O   0  0
   17.6143    5.8314    0.0000 C   0  0
   17.6143    5.0000    0.0000 O   0  0
   16.8952    6.2471    0.0000 C   0  0
   15.8724    6.9663    0.0000 C   0  0
   19.4685    8.2110    0.0000 O   0  0
   20.0557    8.7983    0.0000 C   0  0
   20.0557    9.6289    0.0000 C   0  0
   20.7750    8.3829    0.0000 O   0  0
   16.1704    5.8314    0.0000 C   0  0
   15.4456    6.2471    0.0000 C   0  0
   14.7208    5.8314    0.0000 C   0  0
   13.9960    6.2471    0.0000 C   0  0
   13.2711    5.8314    0.0000 C   0  0
   12.5463    6.2471    0.0000 C   0  0
   11.8215    5.8314    0.0000 C   0  0
   11.0966    5.8314    0.0000 C   0  0
   10.3718    6.2471    0.0000 C   0  0
    9.6470    5.8314    0.0000 C   0  0
    8.9221    6.2471    0.0000 C   0  0
    8.1973    5.8314    0.0000 C   0  0
    7.4725    6.2471    0.0000 C   0  0
    6.7476    5.8314    0.0000 C   0  0
    6.0228    6.2471    0.0000 C   0  0
   15.1476    7.3805    0.0000 C   0  0
   14.4228    6.9663    0.0000 C   0  0
   13.6980    7.3805    0.0000 C   0  0
   12.9731    6.9663    0.0000 C   0  0
   12.2483    7.3805    0.0000 C   0  0
   11.5235    6.9663    0.0000 C   0  0
   10.7986    7.3805    0.0000 C   0  0
   10.0738    7.3805    0.0000 C   0  0
    9.3490    6.9663    0.0000 C   0  0
    8.6242    7.3805    0.0000 C   0  0
    7.8993    6.9663    0.0000 C   0  0
    7.1745    7.3805    0.0000 C   0  0
    6.4497    6.9663    0.0000 C   0  0
    5.7248    7.3805    0.0000 C   0  0
    5.0000    6.9663    0.0000 C   0  0
   19.3315   10.0441    0.0000 C   0  0
   18.6067    9.6290    0.0000 C   0  0
   17.8819   10.0441    0.0000 C   0  0
   17.1570    9.6290    0.0000 C   0  0
   16.4322   10.0441    0.0000 C   0  0
   15.7074    9.6290    0.0000 C   0  0
   14.9825   10.0441    0.0000 C   0  0
   14.2577   10.0441    0.0000 C   0  0
   13.5329    9.6290    0.0000 C   0  0
   12.8080   10.0441    0.0000 C   0  0
   12.0832   10.0441    0.0000 C   0  0
   11.3584    9.6290    0.0000 C   0  0
   10.6335   10.0441    0.0000 C   0  0
    9.9087   10.0441    0.0000 C   0  0
    9.1839    9.6290    0.0000 C   0  0
    8.4591   10.0441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010148

> <Synonyms>
LMGL03010148

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010148

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22936

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.0162    7.3545    0.0000 C   0  0
   18.3047    6.9449    0.0000 C   0  0  1  0  0  0
   17.5934    7.3545    0.0000 C   0  0
   16.8818    6.9449    0.0000 O   0  0
   16.1706    7.3545    0.0000 C   0  0
   16.1706    8.1767    0.0000 O   0  0
   17.8935    6.2335    0.0000 O   0  0
   17.1821    5.8224    0.0000 C   0  0
   17.1821    5.0000    0.0000 O   0  0
   16.4709    6.2335    0.0000 C   0  0
   15.4592    6.9449    0.0000 C   0  0
   19.0162    8.1760    0.0000 O   0  0
   19.5970    8.7569    0.0000 C   0  0
   19.5970    9.5784    0.0000 C   0  0
   20.3085    8.3461    0.0000 O   0  0
   15.7540    5.8224    0.0000 C   0  0
   15.0371    6.2335    0.0000 C   0  0
   14.3202    5.8224    0.0000 C   0  0
   13.6032    6.2335    0.0000 C   0  0
   12.8863    5.8224    0.0000 C   0  0
   12.1694    6.2335    0.0000 C   0  0
   11.4524    5.8224    0.0000 C   0  0
   10.7355    6.2335    0.0000 C   0  0
   10.0186    5.8224    0.0000 C   0  0
    9.3016    6.2335    0.0000 C   0  0
    8.5847    5.8224    0.0000 C   0  0
    7.8677    6.2335    0.0000 C   0  0
    7.1508    5.8224    0.0000 C   0  0
    6.4339    6.2335    0.0000 C   0  0
    5.7169    5.8224    0.0000 C   0  0
    5.0000    6.2335    0.0000 C   0  0
   14.7424    7.3545    0.0000 C   0  0
   14.0254    6.9449    0.0000 C   0  0
   13.3085    7.3545    0.0000 C   0  0
   12.5916    6.9449    0.0000 C   0  0
   11.8746    7.3545    0.0000 C   0  0
   11.1577    6.9449    0.0000 C   0  0
   10.4408    7.3545    0.0000 C   0  0
    9.7238    6.9449    0.0000 C   0  0
    9.0069    7.3545    0.0000 C   0  0
    8.2899    6.9449    0.0000 C   0  0
    7.5730    7.3545    0.0000 C   0  0
    6.8561    6.9449    0.0000 C   0  0
    6.1391    7.3545    0.0000 C   0  0
    5.4222    6.9449    0.0000 C   0  0
   18.8807    9.9892    0.0000 C   0  0
   18.1638    9.5785    0.0000 C   0  0
   17.4468    9.9892    0.0000 C   0  0
   16.7299    9.5785    0.0000 C   0  0
   16.0129    9.9892    0.0000 C   0  0
   15.2960    9.5785    0.0000 C   0  0
   14.5791    9.9892    0.0000 C   0  0
   13.8621    9.5785    0.0000 C   0  0
   13.1452    9.9892    0.0000 C   0  0
   12.4283    9.5785    0.0000 C   0  0
   11.7113    9.9892    0.0000 C   0  0
   10.9944    9.5785    0.0000 C   0  0
   10.2775    9.9892    0.0000 C   0  0
    9.5605    9.5785    0.0000 C   0  0
    8.8436    9.9892    0.0000 C   0  0
    8.1266    9.5785    0.0000 C   0  0
    7.4097    9.9892    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010149

> <Synonyms>
LMGL03010149

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010149

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22937

> <Molecular_Formula>
C56H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.81459

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.6835    7.3700    0.0000 C   0  0
   17.9673    6.9577    0.0000 C   0  0  1  0  0  0
   17.2514    7.3700    0.0000 C   0  0
   16.5351    6.9577    0.0000 O   0  0
   15.8192    7.3700    0.0000 C   0  0
   15.8192    8.1976    0.0000 O   0  0
   17.5535    6.2417    0.0000 O   0  0
   16.8374    5.8278    0.0000 C   0  0
   16.8374    5.0000    0.0000 O   0  0
   16.1215    6.2417    0.0000 C   0  0
   15.1031    6.9577    0.0000 C   0  0
   18.6835    8.1969    0.0000 O   0  0
   19.2682    8.7817    0.0000 C   0  0
   19.2682    9.6086    0.0000 C   0  0
   19.9843    8.3681    0.0000 O   0  0
   15.3999    5.8278    0.0000 C   0  0
   14.6782    6.2417    0.0000 C   0  0
   13.9566    5.8278    0.0000 C   0  0
   13.2349    6.2417    0.0000 C   0  0
   12.5133    5.8278    0.0000 C   0  0
   11.7916    6.2417    0.0000 C   0  0
   11.0700    5.8278    0.0000 C   0  0
   10.3483    5.8278    0.0000 C   0  0
    9.6266    6.2417    0.0000 C   0  0
    8.9050    5.8278    0.0000 C   0  0
    8.1833    5.8278    0.0000 C   0  0
    7.4617    6.2417    0.0000 C   0  0
    6.7400    5.8278    0.0000 C   0  0
    6.0183    6.2417    0.0000 C   0  0
    5.2967    5.8278    0.0000 C   0  0
   14.3816    7.3700    0.0000 C   0  0
   13.6599    6.9577    0.0000 C   0  0
   12.9382    7.3700    0.0000 C   0  0
   12.2166    6.9577    0.0000 C   0  0
   11.4949    7.3700    0.0000 C   0  0
   10.7733    6.9577    0.0000 C   0  0
   10.0516    7.3700    0.0000 C   0  0
    9.3300    7.3700    0.0000 C   0  0
    8.6083    6.9577    0.0000 C   0  0
    7.8866    7.3700    0.0000 C   0  0
    7.1650    6.9577    0.0000 C   0  0
    6.4433    7.3700    0.0000 C   0  0
    5.7217    6.9577    0.0000 C   0  0
    5.0000    7.3700    0.0000 C   0  0
   18.5471   10.0220    0.0000 C   0  0
   17.8255    9.6087    0.0000 C   0  0
   17.1038   10.0220    0.0000 C   0  0
   16.3822    9.6087    0.0000 C   0  0
   15.6605   10.0220    0.0000 C   0  0
   14.9388    9.6087    0.0000 C   0  0
   14.2172   10.0220    0.0000 C   0  0
   13.4955    9.6087    0.0000 C   0  0
   12.7739   10.0220    0.0000 C   0  0
   12.0522    9.6087    0.0000 C   0  0
   11.3306   10.0220    0.0000 C   0  0
   10.6089    9.6087    0.0000 C   0  0
    9.8872   10.0220    0.0000 C   0  0
    9.1656    9.6087    0.0000 C   0  0
    8.4439   10.0220    0.0000 C   0  0
    7.7223    9.6087    0.0000 C   0  0
    7.0006   10.0220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010150

> <Synonyms>
LMGL03010150

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010150

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22938

> <Molecular_Formula>
C55H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3419    7.3596    0.0000 C   0  0
   18.6288    6.9491    0.0000 C   0  0  1  0  0  0
   17.9160    7.3596    0.0000 C   0  0
   17.2029    6.9491    0.0000 O   0  0
   16.4901    7.3596    0.0000 C   0  0
   16.4901    8.1836    0.0000 O   0  0
   18.2167    6.2362    0.0000 O   0  0
   17.5038    5.8242    0.0000 C   0  0
   17.5038    5.0000    0.0000 O   0  0
   16.7910    6.2362    0.0000 C   0  0
   15.7772    6.9491    0.0000 C   0  0
   19.3419    8.1829    0.0000 O   0  0
   19.9239    8.7651    0.0000 C   0  0
   19.9239    9.5883    0.0000 C   0  0
   20.6369    8.3533    0.0000 O   0  0
   16.0727    5.8242    0.0000 C   0  0
   15.3542    6.2362    0.0000 C   0  0
   14.6357    5.8242    0.0000 C   0  0
   13.9172    6.2362    0.0000 C   0  0
   13.1987    5.8242    0.0000 C   0  0
   12.4802    6.2362    0.0000 C   0  0
   11.7617    5.8242    0.0000 C   0  0
   11.0433    5.8242    0.0000 C   0  0
   10.3248    6.2362    0.0000 C   0  0
    9.6063    5.8242    0.0000 C   0  0
    8.8878    6.2362    0.0000 C   0  0
    8.1693    5.8242    0.0000 C   0  0
    7.4508    6.2362    0.0000 C   0  0
    6.7323    5.8242    0.0000 C   0  0
    6.0139    6.2362    0.0000 C   0  0
   15.0588    7.3596    0.0000 C   0  0
   14.3403    6.9491    0.0000 C   0  0
   13.6218    7.3596    0.0000 C   0  0
   12.9033    6.9491    0.0000 C   0  0
   12.1849    7.3596    0.0000 C   0  0
   11.4664    6.9491    0.0000 C   0  0
   10.7479    7.3596    0.0000 C   0  0
   10.0294    6.9491    0.0000 C   0  0
    9.3109    7.3596    0.0000 C   0  0
    8.5924    6.9491    0.0000 C   0  0
    7.8739    7.3596    0.0000 C   0  0
    7.1555    6.9491    0.0000 C   0  0
    6.4370    7.3596    0.0000 C   0  0
    5.7185    6.9491    0.0000 C   0  0
    5.0000    7.3596    0.0000 C   0  0
   19.2061   10.0000    0.0000 C   0  0
   18.4876    9.5884    0.0000 C   0  0
   17.7691   10.0000    0.0000 C   0  0
   17.0506    9.5884    0.0000 C   0  0
   16.3321   10.0000    0.0000 C   0  0
   15.6136    9.5884    0.0000 C   0  0
   14.8951   10.0000    0.0000 C   0  0
   14.1767    9.5884    0.0000 C   0  0
   13.4582   10.0000    0.0000 C   0  0
   12.7397    9.5884    0.0000 C   0  0
   12.0212   10.0000    0.0000 C   0  0
   11.3027    9.5884    0.0000 C   0  0
   10.5842   10.0000    0.0000 C   0  0
    9.8657    9.5884    0.0000 C   0  0
    9.1473   10.0000    0.0000 C   0  0
    8.4288    9.5884    0.0000 C   0  0
    7.7103   10.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010151

> <Synonyms>
LMGL03010151

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010151

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22939

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6525    7.3647    0.0000 C   0  0
   17.9379    6.9533    0.0000 C   0  0  1  0  0  0
   17.2236    7.3647    0.0000 C   0  0
   16.5090    6.9533    0.0000 O   0  0
   15.7947    7.3647    0.0000 C   0  0
   15.7947    8.1904    0.0000 O   0  0
   17.5250    6.2388    0.0000 O   0  0
   16.8106    5.8259    0.0000 C   0  0
   16.8106    5.0000    0.0000 O   0  0
   16.0963    6.2388    0.0000 C   0  0
   15.0802    6.9533    0.0000 C   0  0
   18.6525    8.1897    0.0000 O   0  0
   19.2359    8.7731    0.0000 C   0  0
   19.2359    9.5982    0.0000 C   0  0
   19.9504    8.3605    0.0000 O   0  0
   15.3763    5.8259    0.0000 C   0  0
   14.6563    6.2388    0.0000 C   0  0
   13.9363    5.8259    0.0000 C   0  0
   13.2163    6.2388    0.0000 C   0  0
   12.4962    5.8259    0.0000 C   0  0
   11.7762    6.2388    0.0000 C   0  0
   11.0562    5.8259    0.0000 C   0  0
   10.3362    5.8259    0.0000 C   0  0
    9.6162    6.2388    0.0000 C   0  0
    8.8961    5.8259    0.0000 C   0  0
    8.1761    5.8259    0.0000 C   0  0
    7.4561    6.2388    0.0000 C   0  0
    6.7361    5.8259    0.0000 C   0  0
    6.0160    6.2388    0.0000 C   0  0
    5.2960    5.8259    0.0000 C   0  0
   14.3603    7.3647    0.0000 C   0  0
   13.6403    6.9533    0.0000 C   0  0
   12.9203    7.3647    0.0000 C   0  0
   12.2002    6.9533    0.0000 C   0  0
   11.4802    7.3647    0.0000 C   0  0
   10.7602    6.9533    0.0000 C   0  0
   10.0402    7.3647    0.0000 C   0  0
    9.3201    6.9533    0.0000 C   0  0
    8.6001    7.3647    0.0000 C   0  0
    7.8801    6.9533    0.0000 C   0  0
    7.1601    7.3647    0.0000 C   0  0
    6.4400    6.9533    0.0000 C   0  0
    5.7200    7.3647    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
   18.5164   10.0107    0.0000 C   0  0
   17.7964    9.5983    0.0000 C   0  0
   17.0764   10.0107    0.0000 C   0  0
   16.3564    9.5983    0.0000 C   0  0
   15.6363   10.0107    0.0000 C   0  0
   14.9163    9.5983    0.0000 C   0  0
   14.1963   10.0107    0.0000 C   0  0
   13.4763    9.5983    0.0000 C   0  0
   12.7563   10.0107    0.0000 C   0  0
   12.0362    9.5983    0.0000 C   0  0
   11.3162   10.0107    0.0000 C   0  0
   10.5962    9.5983    0.0000 C   0  0
    9.8762   10.0107    0.0000 C   0  0
    9.1561    9.5983    0.0000 C   0  0
    8.4361   10.0107    0.0000 C   0  0
    7.7161    9.5983    0.0000 C   0  0
    6.9961   10.0107    0.0000 C   0  0
    6.2760    9.5983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010152

> <Synonyms>
LMGL03010152

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010152

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22940

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6523    7.3646    0.0000 C   0  0
   17.9377    6.9532    0.0000 C   0  0  1  0  0  0
   17.2234    7.3646    0.0000 C   0  0
   16.5088    6.9532    0.0000 O   0  0
   15.7945    7.3646    0.0000 C   0  0
   15.7945    8.1904    0.0000 O   0  0
   17.5248    6.2388    0.0000 O   0  0
   16.8104    5.8259    0.0000 C   0  0
   16.8104    5.0000    0.0000 O   0  0
   16.0961    6.2388    0.0000 C   0  0
   15.0801    6.9532    0.0000 C   0  0
   18.6523    8.1897    0.0000 O   0  0
   19.2357    8.7731    0.0000 C   0  0
   19.2357    9.5981    0.0000 C   0  0
   19.9502    8.3605    0.0000 O   0  0
   15.3762    5.8259    0.0000 C   0  0
   14.6562    6.2388    0.0000 C   0  0
   13.9362    5.8259    0.0000 C   0  0
   13.2161    6.2388    0.0000 C   0  0
   12.4961    5.8259    0.0000 C   0  0
   11.7761    6.2388    0.0000 C   0  0
   11.0561    5.8259    0.0000 C   0  0
   10.3361    5.8259    0.0000 C   0  0
    9.6161    6.2388    0.0000 C   0  0
    8.8961    5.8259    0.0000 C   0  0
    8.1761    6.2388    0.0000 C   0  0
    7.4560    5.8259    0.0000 C   0  0
    6.7360    6.2388    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
    5.2960    6.2388    0.0000 C   0  0
   14.3602    7.3646    0.0000 C   0  0
   13.6402    6.9532    0.0000 C   0  0
   12.9201    7.3646    0.0000 C   0  0
   12.2001    6.9532    0.0000 C   0  0
   11.4801    7.3646    0.0000 C   0  0
   10.7601    6.9532    0.0000 C   0  0
   10.0401    7.3646    0.0000 C   0  0
    9.3201    7.3646    0.0000 C   0  0
    8.6001    6.9532    0.0000 C   0  0
    7.8801    7.3646    0.0000 C   0  0
    7.1600    6.9532    0.0000 C   0  0
    6.4400    7.3646    0.0000 C   0  0
    5.7200    6.9532    0.0000 C   0  0
    5.0000    7.3646    0.0000 C   0  0
   18.5162   10.0106    0.0000 C   0  0
   17.7962    9.5982    0.0000 C   0  0
   17.0762   10.0106    0.0000 C   0  0
   16.3562    9.5982    0.0000 C   0  0
   15.6362   10.0106    0.0000 C   0  0
   14.9162    9.5982    0.0000 C   0  0
   14.1962   10.0106    0.0000 C   0  0
   13.4762    9.5982    0.0000 C   0  0
   12.7561   10.0106    0.0000 C   0  0
   12.0361    9.5982    0.0000 C   0  0
   11.3161   10.0106    0.0000 C   0  0
   10.5961    9.5982    0.0000 C   0  0
    9.8761   10.0106    0.0000 C   0  0
    9.1561    9.5982    0.0000 C   0  0
    8.4361   10.0106    0.0000 C   0  0
    7.7161    9.5982    0.0000 C   0  0
    6.9960   10.0106    0.0000 C   0  0
    6.2760    9.5982    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010153

> <Synonyms>
LMGL03010153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010153

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22941

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3108    7.3545    0.0000 C   0  0
   18.5993    6.9449    0.0000 C   0  0  1  0  0  0
   17.8880    7.3545    0.0000 C   0  0
   17.1765    6.9449    0.0000 O   0  0
   16.4652    7.3545    0.0000 C   0  0
   16.4652    8.1767    0.0000 O   0  0
   18.1881    6.2335    0.0000 O   0  0
   17.4768    5.8224    0.0000 C   0  0
   17.4768    5.0000    0.0000 O   0  0
   16.7655    6.2335    0.0000 C   0  0
   15.7539    6.9449    0.0000 C   0  0
   19.3108    8.1760    0.0000 O   0  0
   19.8916    8.7569    0.0000 C   0  0
   19.8916    9.5784    0.0000 C   0  0
   20.6031    8.3461    0.0000 O   0  0
   16.0487    5.8224    0.0000 C   0  0
   15.3318    6.2335    0.0000 C   0  0
   14.6148    5.8224    0.0000 C   0  0
   13.8979    6.2335    0.0000 C   0  0
   13.1810    5.8224    0.0000 C   0  0
   12.4640    6.2335    0.0000 C   0  0
   11.7471    5.8224    0.0000 C   0  0
   11.0302    6.2335    0.0000 C   0  0
   10.3132    5.8224    0.0000 C   0  0
    9.5963    6.2335    0.0000 C   0  0
    8.8794    5.8224    0.0000 C   0  0
    8.1625    6.2335    0.0000 C   0  0
    7.4455    5.8224    0.0000 C   0  0
    6.7286    6.2335    0.0000 C   0  0
    6.0117    5.8224    0.0000 C   0  0
   15.0370    7.3545    0.0000 C   0  0
   14.3201    6.9449    0.0000 C   0  0
   13.6032    7.3545    0.0000 C   0  0
   12.8862    6.9449    0.0000 C   0  0
   12.1693    7.3545    0.0000 C   0  0
   11.4524    6.9449    0.0000 C   0  0
   10.7354    7.3545    0.0000 C   0  0
   10.0185    6.9449    0.0000 C   0  0
    9.3016    7.3545    0.0000 C   0  0
    8.5847    6.9449    0.0000 C   0  0
    7.8677    7.3545    0.0000 C   0  0
    7.1508    6.9449    0.0000 C   0  0
    6.4339    7.3545    0.0000 C   0  0
    5.7169    6.9449    0.0000 C   0  0
    5.0000    7.3545    0.0000 C   0  0
   19.1753    9.9891    0.0000 C   0  0
   18.4584    9.5785    0.0000 C   0  0
   17.7414    9.9891    0.0000 C   0  0
   17.0245    9.5785    0.0000 C   0  0
   16.3076    9.9891    0.0000 C   0  0
   15.5907    9.5785    0.0000 C   0  0
   14.8737    9.9891    0.0000 C   0  0
   14.1568    9.5785    0.0000 C   0  0
   13.4399    9.9891    0.0000 C   0  0
   12.7229    9.5785    0.0000 C   0  0
   12.0060    9.9891    0.0000 C   0  0
   11.2891    9.5785    0.0000 C   0  0
   10.5721    9.9891    0.0000 C   0  0
    9.8552    9.5785    0.0000 C   0  0
    9.1383    9.9891    0.0000 C   0  0
    8.4214    9.5785    0.0000 C   0  0
    7.7044    9.9891    0.0000 C   0  0
    6.9875    9.5785    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010154

> <Synonyms>
LMGL03010154

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010154

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22942

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6525    7.3647    0.0000 C   0  0
   17.9379    6.9533    0.0000 C   0  0  1  0  0  0
   17.2235    7.3647    0.0000 C   0  0
   16.5089    6.9533    0.0000 O   0  0
   15.7946    7.3647    0.0000 C   0  0
   15.7946    8.1904    0.0000 O   0  0
   17.5250    6.2388    0.0000 O   0  0
   16.8105    5.8259    0.0000 C   0  0
   16.8105    5.0000    0.0000 O   0  0
   16.0962    6.2388    0.0000 C   0  0
   15.0802    6.9533    0.0000 C   0  0
   18.6525    8.1897    0.0000 O   0  0
   19.2358    8.7731    0.0000 C   0  0
   19.2358    9.5981    0.0000 C   0  0
   19.9503    8.3605    0.0000 O   0  0
   15.3763    5.8259    0.0000 C   0  0
   14.6563    6.2388    0.0000 C   0  0
   13.9362    5.8259    0.0000 C   0  0
   13.2162    6.2388    0.0000 C   0  0
   12.4962    5.8259    0.0000 C   0  0
   11.7762    6.2388    0.0000 C   0  0
   11.0562    5.8259    0.0000 C   0  0
   10.3361    5.8259    0.0000 C   0  0
    9.6161    6.2388    0.0000 C   0  0
    8.8961    5.8259    0.0000 C   0  0
    8.1761    6.2388    0.0000 C   0  0
    7.4561    5.8259    0.0000 C   0  0
    6.7360    6.2388    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
    5.2960    6.2388    0.0000 C   0  0
   14.3603    7.3647    0.0000 C   0  0
   13.6402    6.9533    0.0000 C   0  0
   12.9202    7.3647    0.0000 C   0  0
   12.2002    6.9533    0.0000 C   0  0
   11.4802    7.3647    0.0000 C   0  0
   10.7602    6.9533    0.0000 C   0  0
   10.0401    7.3647    0.0000 C   0  0
    9.3201    6.9533    0.0000 C   0  0
    8.6001    7.3647    0.0000 C   0  0
    7.8801    6.9533    0.0000 C   0  0
    7.1601    7.3647    0.0000 C   0  0
    6.4400    6.9533    0.0000 C   0  0
    5.7200    7.3647    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
   18.5164   10.0106    0.0000 C   0  0
   17.7964    9.5982    0.0000 C   0  0
   17.0763   10.0106    0.0000 C   0  0
   16.3563    9.5982    0.0000 C   0  0
   15.6363   10.0106    0.0000 C   0  0
   14.9163    9.5982    0.0000 C   0  0
   14.1963   10.0106    0.0000 C   0  0
   13.4762    9.5982    0.0000 C   0  0
   12.7562   10.0106    0.0000 C   0  0
   12.0362   10.0106    0.0000 C   0  0
   11.3162    9.5982    0.0000 C   0  0
   10.5962   10.0106    0.0000 C   0  0
    9.8761    9.5982    0.0000 C   0  0
    9.1561   10.0106    0.0000 C   0  0
    8.4361    9.5982    0.0000 C   0  0
    7.7161   10.0106    0.0000 C   0  0
    6.9961    9.5982    0.0000 C   0  0
    6.2760   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010155

> <Synonyms>
LMGL03010155

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010155

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22943

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6523    7.3646    0.0000 C   0  0
   17.9377    6.9532    0.0000 C   0  0  1  0  0  0
   17.2234    7.3646    0.0000 C   0  0
   16.5088    6.9532    0.0000 O   0  0
   15.7944    7.3646    0.0000 C   0  0
   15.7944    8.1903    0.0000 O   0  0
   17.5248    6.2388    0.0000 O   0  0
   16.8104    5.8259    0.0000 C   0  0
   16.8104    5.0000    0.0000 O   0  0
   16.0960    6.2388    0.0000 C   0  0
   15.0800    6.9532    0.0000 C   0  0
   18.6523    8.1896    0.0000 O   0  0
   19.2356    8.7731    0.0000 C   0  0
   19.2356    9.5981    0.0000 C   0  0
   19.9501    8.3604    0.0000 O   0  0
   15.3761    5.8259    0.0000 C   0  0
   14.6561    6.2388    0.0000 C   0  0
   13.9361    5.8259    0.0000 C   0  0
   13.2161    6.2388    0.0000 C   0  0
   12.4961    5.8259    0.0000 C   0  0
   11.7761    6.2388    0.0000 C   0  0
   11.0561    5.8259    0.0000 C   0  0
   10.3361    6.2388    0.0000 C   0  0
    9.6161    5.8259    0.0000 C   0  0
    8.8961    6.2388    0.0000 C   0  0
    8.1760    5.8259    0.0000 C   0  0
    7.4560    6.2388    0.0000 C   0  0
    6.7360    5.8259    0.0000 C   0  0
    6.0160    6.2388    0.0000 C   0  0
    5.2960    5.8259    0.0000 C   0  0
   14.3601    7.3646    0.0000 C   0  0
   13.6401    6.9532    0.0000 C   0  0
   12.9201    7.3646    0.0000 C   0  0
   12.2001    6.9532    0.0000 C   0  0
   11.4801    7.3646    0.0000 C   0  0
   10.7601    6.9532    0.0000 C   0  0
   10.0401    7.3646    0.0000 C   0  0
    9.3201    7.3646    0.0000 C   0  0
    8.6000    6.9532    0.0000 C   0  0
    7.8800    7.3646    0.0000 C   0  0
    7.1600    6.9532    0.0000 C   0  0
    6.4400    7.3646    0.0000 C   0  0
    5.7200    6.9532    0.0000 C   0  0
    5.0000    7.3646    0.0000 C   0  0
   18.5162   10.0106    0.0000 C   0  0
   17.7962    9.5982    0.0000 C   0  0
   17.0762   10.0106    0.0000 C   0  0
   16.3562    9.5982    0.0000 C   0  0
   15.6361   10.0106    0.0000 C   0  0
   14.9161    9.5982    0.0000 C   0  0
   14.1961   10.0106    0.0000 C   0  0
   13.4761    9.5982    0.0000 C   0  0
   12.7561   10.0106    0.0000 C   0  0
   12.0361   10.0106    0.0000 C   0  0
   11.3161    9.5982    0.0000 C   0  0
   10.5961   10.0106    0.0000 C   0  0
    9.8761    9.5982    0.0000 C   0  0
    9.1561   10.0106    0.0000 C   0  0
    8.4360    9.5982    0.0000 C   0  0
    7.7160   10.0106    0.0000 C   0  0
    6.9960    9.5982    0.0000 C   0  0
    6.2760   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010156

> <Synonyms>
LMGL03010156

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010156

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22944

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6524    7.3647    0.0000 C   0  0
   17.9378    6.9532    0.0000 C   0  0  1  0  0  0
   17.2235    7.3647    0.0000 C   0  0
   16.5089    6.9532    0.0000 O   0  0
   15.7945    7.3647    0.0000 C   0  0
   15.7945    8.1904    0.0000 O   0  0
   17.5249    6.2388    0.0000 O   0  0
   16.8105    5.8259    0.0000 C   0  0
   16.8105    5.0000    0.0000 O   0  0
   16.0962    6.2388    0.0000 C   0  0
   15.0801    6.9532    0.0000 C   0  0
   18.6524    8.1897    0.0000 O   0  0
   19.2357    8.7731    0.0000 C   0  0
   19.2357    9.5981    0.0000 C   0  0
   19.9502    8.3605    0.0000 O   0  0
   15.3762    5.8259    0.0000 C   0  0
   14.6562    6.2388    0.0000 C   0  0
   13.9362    5.8259    0.0000 C   0  0
   13.2162    6.2388    0.0000 C   0  0
   12.4962    5.8259    0.0000 C   0  0
   11.7762    6.2388    0.0000 C   0  0
   11.0561    5.8259    0.0000 C   0  0
   10.3361    6.2388    0.0000 C   0  0
    9.6161    5.8259    0.0000 C   0  0
    8.8961    6.2388    0.0000 C   0  0
    8.1761    5.8259    0.0000 C   0  0
    7.4561    6.2388    0.0000 C   0  0
    6.7360    5.8259    0.0000 C   0  0
    6.0160    6.2388    0.0000 C   0  0
    5.2960    5.8259    0.0000 C   0  0
   14.3602    7.3647    0.0000 C   0  0
   13.6402    6.9532    0.0000 C   0  0
   12.9202    7.3647    0.0000 C   0  0
   12.2002    6.9532    0.0000 C   0  0
   11.4801    7.3647    0.0000 C   0  0
   10.7601    6.9532    0.0000 C   0  0
   10.0401    7.3647    0.0000 C   0  0
    9.3201    6.9532    0.0000 C   0  0
    8.6001    7.3647    0.0000 C   0  0
    7.8801    6.9532    0.0000 C   0  0
    7.1600    7.3647    0.0000 C   0  0
    6.4400    6.9532    0.0000 C   0  0
    5.7200    7.3647    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
   18.5163   10.0106    0.0000 C   0  0
   17.7963    9.5982    0.0000 C   0  0
   17.0763   10.0106    0.0000 C   0  0
   16.3563    9.5982    0.0000 C   0  0
   15.6362   10.0106    0.0000 C   0  0
   14.9162    9.5982    0.0000 C   0  0
   14.1962   10.0106    0.0000 C   0  0
   13.4762    9.5982    0.0000 C   0  0
   12.7562   10.0106    0.0000 C   0  0
   12.0362   10.0106    0.0000 C   0  0
   11.3161    9.5982    0.0000 C   0  0
   10.5961   10.0106    0.0000 C   0  0
    9.8761   10.0106    0.0000 C   0  0
    9.1561    9.5982    0.0000 C   0  0
    8.4361   10.0106    0.0000 C   0  0
    7.7161    9.5982    0.0000 C   0  0
    6.9960   10.0106    0.0000 C   0  0
    6.2760    9.5982    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010157

> <Synonyms>
LMGL03010157

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010157

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22945

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.7135    7.3752    0.0000 C   0  0
   17.9957    6.9620    0.0000 C   0  0  1  0  0  0
   17.2782    7.3752    0.0000 C   0  0
   16.5604    6.9620    0.0000 O   0  0
   15.8429    7.3752    0.0000 C   0  0
   15.8429    8.2047    0.0000 O   0  0
   17.5810    6.2444    0.0000 O   0  0
   16.8633    5.8296    0.0000 C   0  0
   16.8633    5.0000    0.0000 O   0  0
   16.1458    6.2444    0.0000 C   0  0
   15.1253    6.9620    0.0000 C   0  0
   18.7135    8.2040    0.0000 O   0  0
   19.2994    8.7900    0.0000 C   0  0
   19.2994    9.6187    0.0000 C   0  0
   20.0172    8.3755    0.0000 O   0  0
   15.4227    5.8296    0.0000 C   0  0
   14.6994    6.2444    0.0000 C   0  0
   13.9762    5.8296    0.0000 C   0  0
   13.2530    6.2444    0.0000 C   0  0
   12.5297    5.8296    0.0000 C   0  0
   11.8065    6.2444    0.0000 C   0  0
   11.0832    5.8296    0.0000 C   0  0
   10.3600    5.8296    0.0000 C   0  0
    9.6368    6.2444    0.0000 C   0  0
    8.9135    5.8296    0.0000 C   0  0
    8.1903    6.2444    0.0000 C   0  0
    7.4671    5.8296    0.0000 C   0  0
    6.7438    6.2444    0.0000 C   0  0
    6.0206    5.8296    0.0000 C   0  0
   14.4021    7.3752    0.0000 C   0  0
   13.6789    6.9620    0.0000 C   0  0
   12.9556    7.3752    0.0000 C   0  0
   12.2324    6.9620    0.0000 C   0  0
   11.5092    7.3752    0.0000 C   0  0
   10.7859    6.9620    0.0000 C   0  0
   10.0627    7.3752    0.0000 C   0  0
    9.3394    7.3752    0.0000 C   0  0
    8.6162    6.9620    0.0000 C   0  0
    7.8930    7.3752    0.0000 C   0  0
    7.1697    6.9620    0.0000 C   0  0
    6.4465    7.3752    0.0000 C   0  0
    5.7232    6.9620    0.0000 C   0  0
    5.0000    7.3752    0.0000 C   0  0
   18.5768   10.0330    0.0000 C   0  0
   17.8536    9.6188    0.0000 C   0  0
   17.1303   10.0330    0.0000 C   0  0
   16.4071    9.6188    0.0000 C   0  0
   15.6839   10.0330    0.0000 C   0  0
   14.9606    9.6188    0.0000 C   0  0
   14.2374   10.0330    0.0000 C   0  0
   13.5141    9.6188    0.0000 C   0  0
   12.7909   10.0330    0.0000 C   0  0
   12.0677   10.0330    0.0000 C   0  0
   11.3444    9.6188    0.0000 C   0  0
   10.6212   10.0330    0.0000 C   0  0
    9.8979   10.0330    0.0000 C   0  0
    9.1747    9.6188    0.0000 C   0  0
    8.4515   10.0330    0.0000 C   0  0
    7.7282    9.6188    0.0000 C   0  0
    7.0050   10.0330    0.0000 C   0  0
    6.2817    9.6188    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010158

> <Synonyms>
LMGL03010158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010158

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22946

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.7137    7.3753    0.0000 C   0  0
   17.9958    6.9620    0.0000 C   0  0  1  0  0  0
   17.2783    7.3753    0.0000 C   0  0
   16.5605    6.9620    0.0000 O   0  0
   15.8430    7.3753    0.0000 C   0  0
   15.8430    8.2047    0.0000 O   0  0
   17.5811    6.2444    0.0000 O   0  0
   16.8635    5.8296    0.0000 C   0  0
   16.8635    5.0000    0.0000 O   0  0
   16.1459    6.2444    0.0000 C   0  0
   15.1254    6.9620    0.0000 C   0  0
   18.7137    8.2040    0.0000 O   0  0
   19.2996    8.7900    0.0000 C   0  0
   19.2996    9.6187    0.0000 C   0  0
   20.0173    8.3756    0.0000 O   0  0
   15.4228    5.8296    0.0000 C   0  0
   14.6995    6.2444    0.0000 C   0  0
   13.9763    5.8296    0.0000 C   0  0
   13.2530    6.2444    0.0000 C   0  0
   12.5298    5.8296    0.0000 C   0  0
   11.8066    6.2444    0.0000 C   0  0
   11.0833    5.8296    0.0000 C   0  0
   10.3601    5.8296    0.0000 C   0  0
    9.6368    6.2444    0.0000 C   0  0
    8.9136    5.8296    0.0000 C   0  0
    8.1903    6.2444    0.0000 C   0  0
    7.4671    5.8296    0.0000 C   0  0
    6.7438    6.2444    0.0000 C   0  0
    6.0206    5.8296    0.0000 C   0  0
   14.4022    7.3753    0.0000 C   0  0
   13.6790    6.9620    0.0000 C   0  0
   12.9557    7.3753    0.0000 C   0  0
   12.2325    6.9620    0.0000 C   0  0
   11.5092    7.3753    0.0000 C   0  0
   10.7860    6.9620    0.0000 C   0  0
   10.0627    7.3753    0.0000 C   0  0
    9.3395    6.9620    0.0000 C   0  0
    8.6162    7.3753    0.0000 C   0  0
    7.8930    6.9620    0.0000 C   0  0
    7.1697    7.3753    0.0000 C   0  0
    6.4465    6.9620    0.0000 C   0  0
    5.7232    7.3753    0.0000 C   0  0
    5.0000    6.9620    0.0000 C   0  0
   18.5769   10.0331    0.0000 C   0  0
   17.8537    9.6188    0.0000 C   0  0
   17.1305   10.0331    0.0000 C   0  0
   16.4072    9.6188    0.0000 C   0  0
   15.6840   10.0331    0.0000 C   0  0
   14.9607    9.6188    0.0000 C   0  0
   14.2375    9.6188    0.0000 C   0  0
   13.5142   10.0331    0.0000 C   0  0
   12.7910    9.6188    0.0000 C   0  0
   12.0677    9.6188    0.0000 C   0  0
   11.3445   10.0331    0.0000 C   0  0
   10.6212    9.6188    0.0000 C   0  0
    9.8980    9.6188    0.0000 C   0  0
    9.1747   10.0331    0.0000 C   0  0
    8.4515    9.6188    0.0000 C   0  0
    7.7282   10.0331    0.0000 C   0  0
    7.0050    9.6188    0.0000 C   0  0
    6.2818   10.0331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010159

> <Synonyms>
LMGL03010159

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010159

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22947

> <Molecular_Formula>
C55H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
854.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4033    7.3697    0.0000 C   0  0
   18.6872    6.9574    0.0000 C   0  0  1  0  0  0
   17.9713    7.3697    0.0000 C   0  0
   17.2552    6.9574    0.0000 O   0  0
   16.5393    7.3697    0.0000 C   0  0
   16.5393    8.1972    0.0000 O   0  0
   18.2734    6.2415    0.0000 O   0  0
   17.5574    5.8277    0.0000 C   0  0
   17.5574    5.0000    0.0000 O   0  0
   16.8416    6.2415    0.0000 C   0  0
   15.8234    6.9574    0.0000 C   0  0
   19.4033    8.1965    0.0000 O   0  0
   19.9879    8.7812    0.0000 C   0  0
   19.9879    9.6080    0.0000 C   0  0
   20.7040    8.3677    0.0000 O   0  0
   16.1201    5.8277    0.0000 C   0  0
   15.3986    6.2415    0.0000 C   0  0
   14.6770    5.8277    0.0000 C   0  0
   13.9554    6.2415    0.0000 C   0  0
   13.2339    5.8277    0.0000 C   0  0
   12.5123    6.2415    0.0000 C   0  0
   11.7907    5.8277    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    6.2415    0.0000 C   0  0
    9.6260    5.8277    0.0000 C   0  0
    8.9045    6.2415    0.0000 C   0  0
    8.1829    5.8277    0.0000 C   0  0
    7.4613    6.2415    0.0000 C   0  0
    6.7398    5.8277    0.0000 C   0  0
    6.0182    6.2415    0.0000 C   0  0
    5.2966    5.8277    0.0000 C   0  0
   15.1019    7.3697    0.0000 C   0  0
   14.3803    6.9574    0.0000 C   0  0
   13.6588    7.3697    0.0000 C   0  0
   12.9372    6.9574    0.0000 C   0  0
   12.2156    7.3697    0.0000 C   0  0
   11.4941    6.9574    0.0000 C   0  0
   10.7725    7.3697    0.0000 C   0  0
   10.0510    7.3697    0.0000 C   0  0
    9.3294    6.9574    0.0000 C   0  0
    8.6078    7.3697    0.0000 C   0  0
    7.8863    6.9574    0.0000 C   0  0
    7.1647    7.3697    0.0000 C   0  0
    6.4431    6.9574    0.0000 C   0  0
    5.7216    7.3697    0.0000 C   0  0
    5.0000    6.9574    0.0000 C   0  0
   19.2669   10.0214    0.0000 C   0  0
   18.5454    9.6081    0.0000 C   0  0
   17.8238   10.0214    0.0000 C   0  0
   17.1022    9.6081    0.0000 C   0  0
   16.3807   10.0214    0.0000 C   0  0
   15.6591    9.6081    0.0000 C   0  0
   14.9376   10.0214    0.0000 C   0  0
   14.2160   10.0214    0.0000 C   0  0
   13.4944    9.6081    0.0000 C   0  0
   12.7729   10.0214    0.0000 C   0  0
   12.0513    9.6081    0.0000 C   0  0
   11.3297   10.0214    0.0000 C   0  0
   10.6082    9.6081    0.0000 C   0  0
    9.8866   10.0214    0.0000 C   0  0
    9.1650    9.6081    0.0000 C   0  0
    8.4435   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010161

> <Synonyms>
LMGL03010161

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010161

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22948

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4031    7.3697    0.0000 C   0  0
   18.6870    6.9574    0.0000 C   0  0  1  0  0  0
   17.9711    7.3697    0.0000 C   0  0
   17.2550    6.9574    0.0000 O   0  0
   16.5392    7.3697    0.0000 C   0  0
   16.5392    8.1972    0.0000 O   0  0
   18.2732    6.2415    0.0000 O   0  0
   17.5572    5.8277    0.0000 C   0  0
   17.5572    5.0000    0.0000 O   0  0
   16.8414    6.2415    0.0000 C   0  0
   15.8232    6.9574    0.0000 C   0  0
   19.4031    8.1965    0.0000 O   0  0
   19.9877    8.7811    0.0000 C   0  0
   19.9877    9.6079    0.0000 C   0  0
   20.7037    8.3677    0.0000 O   0  0
   16.1200    5.8277    0.0000 C   0  0
   15.3984    6.2415    0.0000 C   0  0
   14.6768    5.8277    0.0000 C   0  0
   13.9553    6.2415    0.0000 C   0  0
   13.2337    5.8277    0.0000 C   0  0
   12.5122    6.2415    0.0000 C   0  0
   11.7906    5.8277    0.0000 C   0  0
   11.0691    6.2415    0.0000 C   0  0
   10.3475    5.8277    0.0000 C   0  0
    9.6260    6.2415    0.0000 C   0  0
    8.9044    5.8277    0.0000 C   0  0
    8.1829    6.2415    0.0000 C   0  0
    7.4613    5.8277    0.0000 C   0  0
    6.7397    6.2415    0.0000 C   0  0
    6.0182    5.8277    0.0000 C   0  0
    5.2966    6.2415    0.0000 C   0  0
   15.1018    7.3697    0.0000 C   0  0
   14.3802    6.9574    0.0000 C   0  0
   13.6587    7.3697    0.0000 C   0  0
   12.9371    6.9574    0.0000 C   0  0
   12.2155    7.3697    0.0000 C   0  0
   11.4940    6.9574    0.0000 C   0  0
   10.7724    7.3697    0.0000 C   0  0
   10.0509    7.3697    0.0000 C   0  0
    9.3293    6.9574    0.0000 C   0  0
    8.6078    7.3697    0.0000 C   0  0
    7.8862    7.3697    0.0000 C   0  0
    7.1647    6.9574    0.0000 C   0  0
    6.4431    7.3697    0.0000 C   0  0
    5.7216    6.9574    0.0000 C   0  0
    5.0000    7.3697    0.0000 C   0  0
   19.2667   10.0213    0.0000 C   0  0
   18.5452    9.6080    0.0000 C   0  0
   17.8236   10.0213    0.0000 C   0  0
   17.1021    9.6080    0.0000 C   0  0
   16.3805   10.0213    0.0000 C   0  0
   15.6590    9.6080    0.0000 C   0  0
   14.9374   10.0213    0.0000 C   0  0
   14.2159   10.0213    0.0000 C   0  0
   13.4943    9.6080    0.0000 C   0  0
   12.7727   10.0213    0.0000 C   0  0
   12.0512    9.6080    0.0000 C   0  0
   11.3296   10.0213    0.0000 C   0  0
   10.6081    9.6080    0.0000 C   0  0
    9.8865   10.0213    0.0000 C   0  0
    9.1650    9.6080    0.0000 C   0  0
    8.4434   10.0213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010162

> <Synonyms>
LMGL03010162

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010162

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22949

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4035    7.3698    0.0000 C   0  0
   18.6873    6.9575    0.0000 C   0  0  1  0  0  0
   17.9715    7.3698    0.0000 C   0  0
   17.2553    6.9575    0.0000 O   0  0
   16.5394    7.3698    0.0000 C   0  0
   16.5394    8.1973    0.0000 O   0  0
   18.2735    6.2415    0.0000 O   0  0
   17.5576    5.8277    0.0000 C   0  0
   17.5576    5.0000    0.0000 O   0  0
   16.8417    6.2415    0.0000 C   0  0
   15.8235    6.9575    0.0000 C   0  0
   19.4035    8.1966    0.0000 O   0  0
   19.9880    8.7812    0.0000 C   0  0
   19.9880    9.6080    0.0000 C   0  0
   20.7041    8.3677    0.0000 O   0  0
   16.1202    5.8277    0.0000 C   0  0
   15.3987    6.2415    0.0000 C   0  0
   14.6771    5.8277    0.0000 C   0  0
   13.9555    6.2415    0.0000 C   0  0
   13.2339    5.8277    0.0000 C   0  0
   12.5124    6.2415    0.0000 C   0  0
   11.7908    5.8277    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    6.2415    0.0000 C   0  0
    9.6261    5.8277    0.0000 C   0  0
    8.9045    6.2415    0.0000 C   0  0
    8.1829    5.8277    0.0000 C   0  0
    7.4614    6.2415    0.0000 C   0  0
    6.7398    5.8277    0.0000 C   0  0
    6.0182    6.2415    0.0000 C   0  0
    5.2966    5.8277    0.0000 C   0  0
   15.1020    7.3698    0.0000 C   0  0
   14.3804    6.9575    0.0000 C   0  0
   13.6589    7.3698    0.0000 C   0  0
   12.9373    6.9575    0.0000 C   0  0
   12.2157    7.3698    0.0000 C   0  0
   11.4941    6.9575    0.0000 C   0  0
   10.7726    7.3698    0.0000 C   0  0
   10.0510    6.9575    0.0000 C   0  0
    9.3294    7.3698    0.0000 C   0  0
    8.6079    6.9575    0.0000 C   0  0
    7.8863    7.3698    0.0000 C   0  0
    7.1647    6.9575    0.0000 C   0  0
    6.4431    7.3698    0.0000 C   0  0
    5.7216    6.9575    0.0000 C   0  0
    5.0000    7.3698    0.0000 C   0  0
   19.2671   10.0214    0.0000 C   0  0
   18.5455    9.6081    0.0000 C   0  0
   17.8239   10.0214    0.0000 C   0  0
   17.1024    9.6081    0.0000 C   0  0
   16.3808   10.0214    0.0000 C   0  0
   15.6592    9.6081    0.0000 C   0  0
   14.9376   10.0214    0.0000 C   0  0
   14.2161   10.0214    0.0000 C   0  0
   13.4945    9.6081    0.0000 C   0  0
   12.7729   10.0214    0.0000 C   0  0
   12.0514   10.0214    0.0000 C   0  0
   11.3298    9.6081    0.0000 C   0  0
   10.6082   10.0214    0.0000 C   0  0
    9.8866    9.6081    0.0000 C   0  0
    9.1651   10.0214    0.0000 C   0  0
    8.4435    9.6081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010164

> <Synonyms>
LMGL03010164

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010164

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22950

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4033    7.3697    0.0000 C   0  0
   18.6871    6.9574    0.0000 C   0  0  1  0  0  0
   17.9713    7.3697    0.0000 C   0  0
   17.2551    6.9574    0.0000 O   0  0
   16.5393    7.3697    0.0000 C   0  0
   16.5393    8.1972    0.0000 O   0  0
   18.2733    6.2415    0.0000 O   0  0
   17.5574    5.8277    0.0000 C   0  0
   17.5574    5.0000    0.0000 O   0  0
   16.8415    6.2415    0.0000 C   0  0
   15.8233    6.9574    0.0000 C   0  0
   19.4033    8.1965    0.0000 O   0  0
   19.9878    8.7812    0.0000 C   0  0
   19.9878    9.6080    0.0000 C   0  0
   20.7039    8.3677    0.0000 O   0  0
   16.1201    5.8277    0.0000 C   0  0
   15.3985    6.2415    0.0000 C   0  0
   14.6769    5.8277    0.0000 C   0  0
   13.9554    6.2415    0.0000 C   0  0
   13.2338    5.8277    0.0000 C   0  0
   12.5123    6.2415    0.0000 C   0  0
   11.7907    5.8277    0.0000 C   0  0
   11.0691    6.2415    0.0000 C   0  0
   10.3476    5.8277    0.0000 C   0  0
    9.6260    6.2415    0.0000 C   0  0
    8.9044    5.8277    0.0000 C   0  0
    8.1829    6.2415    0.0000 C   0  0
    7.4613    5.8277    0.0000 C   0  0
    6.7398    6.2415    0.0000 C   0  0
    6.0182    5.8277    0.0000 C   0  0
    5.2966    6.2415    0.0000 C   0  0
   15.1019    7.3697    0.0000 C   0  0
   14.3803    6.9574    0.0000 C   0  0
   13.6587    7.3697    0.0000 C   0  0
   12.9372    6.9574    0.0000 C   0  0
   12.2156    7.3697    0.0000 C   0  0
   11.4941    6.9574    0.0000 C   0  0
   10.7725    7.3697    0.0000 C   0  0
   10.0509    7.3697    0.0000 C   0  0
    9.3294    6.9574    0.0000 C   0  0
    8.6078    7.3697    0.0000 C   0  0
    7.8862    6.9574    0.0000 C   0  0
    7.1647    7.3697    0.0000 C   0  0
    6.4431    6.9574    0.0000 C   0  0
    5.7216    7.3697    0.0000 C   0  0
    5.0000    6.9574    0.0000 C   0  0
   19.2669   10.0214    0.0000 C   0  0
   18.5453    9.6081    0.0000 C   0  0
   17.8237   10.0214    0.0000 C   0  0
   17.1022    9.6081    0.0000 C   0  0
   16.3806   10.0214    0.0000 C   0  0
   15.6591    9.6081    0.0000 C   0  0
   14.9375   10.0214    0.0000 C   0  0
   14.2159   10.0214    0.0000 C   0  0
   13.4944    9.6081    0.0000 C   0  0
   12.7728   10.0214    0.0000 C   0  0
   12.0513   10.0214    0.0000 C   0  0
   11.3297    9.6081    0.0000 C   0  0
   10.6081   10.0214    0.0000 C   0  0
    9.8866    9.6081    0.0000 C   0  0
    9.1650   10.0214    0.0000 C   0  0
    8.4435    9.6081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010165

> <Synonyms>
LMGL03010165

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010165

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22951

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.5003    7.3857    0.0000 C   0  0
   18.7793    6.9706    0.0000 C   0  0  1  0  0  0
   18.0586    7.3857    0.0000 C   0  0
   17.3377    6.9706    0.0000 O   0  0
   16.6170    7.3857    0.0000 C   0  0
   16.6170    8.2188    0.0000 O   0  0
   18.3627    6.2498    0.0000 O   0  0
   17.6420    5.8333    0.0000 C   0  0
   17.6420    5.0000    0.0000 O   0  0
   16.9213    6.2498    0.0000 C   0  0
   15.8962    6.9706    0.0000 C   0  0
   19.5003    8.2180    0.0000 O   0  0
   20.0888    8.8067    0.0000 C   0  0
   20.0888    9.6390    0.0000 C   0  0
   20.8097    8.3904    0.0000 O   0  0
   16.1950    5.8333    0.0000 C   0  0
   15.4685    6.2498    0.0000 C   0  0
   14.7421    5.8333    0.0000 C   0  0
   14.0157    6.2498    0.0000 C   0  0
   13.2893    5.8333    0.0000 C   0  0
   12.5629    6.2498    0.0000 C   0  0
   11.8364    5.8333    0.0000 C   0  0
   11.1100    5.8333    0.0000 C   0  0
   10.3836    6.2498    0.0000 C   0  0
    9.6572    5.8333    0.0000 C   0  0
    8.9308    5.8333    0.0000 C   0  0
    8.2043    6.2498    0.0000 C   0  0
    7.4779    5.8333    0.0000 C   0  0
    6.7515    6.2498    0.0000 C   0  0
    6.0251    5.8333    0.0000 C   0  0
   15.1699    7.3857    0.0000 C   0  0
   14.4435    6.9706    0.0000 C   0  0
   13.7171    7.3857    0.0000 C   0  0
   12.9906    6.9706    0.0000 C   0  0
   12.2642    7.3857    0.0000 C   0  0
   11.5378    6.9706    0.0000 C   0  0
   10.8114    7.3857    0.0000 C   0  0
   10.0850    7.3857    0.0000 C   0  0
    9.3585    6.9706    0.0000 C   0  0
    8.6321    7.3857    0.0000 C   0  0
    7.9057    7.3857    0.0000 C   0  0
    7.1793    6.9706    0.0000 C   0  0
    6.4528    7.3857    0.0000 C   0  0
    5.7264    6.9706    0.0000 C   0  0
    5.0000    7.3857    0.0000 C   0  0
   19.3630   10.0552    0.0000 C   0  0
   18.6366    9.6391    0.0000 C   0  0
   17.9101   10.0552    0.0000 C   0  0
   17.1837    9.6391    0.0000 C   0  0
   16.4573   10.0552    0.0000 C   0  0
   15.7309    9.6391    0.0000 C   0  0
   15.0044   10.0552    0.0000 C   0  0
   14.2780   10.0552    0.0000 C   0  0
   13.5516    9.6391    0.0000 C   0  0
   12.8252   10.0552    0.0000 C   0  0
   12.0988   10.0552    0.0000 C   0  0
   11.3723    9.6391    0.0000 C   0  0
   10.6459   10.0552    0.0000 C   0  0
    9.9195    9.6391    0.0000 C   0  0
    9.1931   10.0552    0.0000 C   0  0
    8.4666    9.6391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010166

> <Synonyms>
LMGL03010166

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010166

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22952

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.1705    7.3805    0.0000 C   0  0
   18.4511    6.9663    0.0000 C   0  0  1  0  0  0
   17.7321    7.3805    0.0000 C   0  0
   17.0127    6.9663    0.0000 O   0  0
   16.2936    7.3805    0.0000 C   0  0
   16.2936    8.2117    0.0000 O   0  0
   18.0355    6.2471    0.0000 O   0  0
   17.3163    5.8314    0.0000 C   0  0
   17.3163    5.0000    0.0000 O   0  0
   16.5972    6.2471    0.0000 C   0  0
   15.5744    6.9663    0.0000 C   0  0
   19.1705    8.2110    0.0000 O   0  0
   19.7578    8.7983    0.0000 C   0  0
   19.7578    9.6289    0.0000 C   0  0
   20.4771    8.3829    0.0000 O   0  0
   15.8725    5.8314    0.0000 C   0  0
   15.1476    6.2471    0.0000 C   0  0
   14.4228    5.8314    0.0000 C   0  0
   13.6980    6.2471    0.0000 C   0  0
   12.9731    5.8314    0.0000 C   0  0
   12.2483    6.2471    0.0000 C   0  0
   11.5235    5.8314    0.0000 C   0  0
   10.7986    5.8314    0.0000 C   0  0
   10.0738    6.2471    0.0000 C   0  0
    9.3490    5.8314    0.0000 C   0  0
    8.6242    5.8314    0.0000 C   0  0
    7.8993    6.2471    0.0000 C   0  0
    7.1745    5.8314    0.0000 C   0  0
    6.4497    6.2471    0.0000 C   0  0
    5.7248    5.8314    0.0000 C   0  0
    5.0000    6.2471    0.0000 C   0  0
   14.8496    7.3805    0.0000 C   0  0
   14.1248    6.9663    0.0000 C   0  0
   13.4000    7.3805    0.0000 C   0  0
   12.6752    6.9663    0.0000 C   0  0
   11.9503    7.3805    0.0000 C   0  0
   11.2255    6.9663    0.0000 C   0  0
   10.5007    7.3805    0.0000 C   0  0
    9.7758    6.9663    0.0000 C   0  0
    9.0510    7.3805    0.0000 C   0  0
    8.3262    6.9663    0.0000 C   0  0
    7.6013    7.3805    0.0000 C   0  0
    6.8765    6.9663    0.0000 C   0  0
    6.1517    7.3805    0.0000 C   0  0
    5.4268    6.9663    0.0000 C   0  0
   19.0335   10.0441    0.0000 C   0  0
   18.3087    9.6290    0.0000 C   0  0
   17.5839   10.0441    0.0000 C   0  0
   16.8590    9.6290    0.0000 C   0  0
   16.1342   10.0441    0.0000 C   0  0
   15.4094    9.6290    0.0000 C   0  0
   14.6845   10.0441    0.0000 C   0  0
   13.9597   10.0441    0.0000 C   0  0
   13.2349    9.6290    0.0000 C   0  0
   12.5101   10.0441    0.0000 C   0  0
   11.7852   10.0441    0.0000 C   0  0
   11.0604    9.6290    0.0000 C   0  0
   10.3356   10.0441    0.0000 C   0  0
    9.6107   10.0441    0.0000 C   0  0
    8.8859    9.6290    0.0000 C   0  0
    8.1611   10.0441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010167

> <Synonyms>
LMGL03010167

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010167

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22953

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.1703    7.3804    0.0000 C   0  0
   18.4509    6.9663    0.0000 C   0  0  1  0  0  0
   17.7319    7.3804    0.0000 C   0  0
   17.0125    6.9663    0.0000 O   0  0
   16.2934    7.3804    0.0000 C   0  0
   16.2934    8.2117    0.0000 O   0  0
   18.0353    6.2471    0.0000 O   0  0
   17.3161    5.8314    0.0000 C   0  0
   17.3161    5.0000    0.0000 O   0  0
   16.5970    6.2471    0.0000 C   0  0
   15.5742    6.9663    0.0000 C   0  0
   19.1703    8.2110    0.0000 O   0  0
   19.7575    8.7983    0.0000 C   0  0
   19.7575    9.6288    0.0000 C   0  0
   20.4768    8.3829    0.0000 O   0  0
   15.8723    5.8314    0.0000 C   0  0
   15.1475    6.2471    0.0000 C   0  0
   14.4227    5.8314    0.0000 C   0  0
   13.6978    6.2471    0.0000 C   0  0
   12.9730    5.8314    0.0000 C   0  0
   12.2482    6.2471    0.0000 C   0  0
   11.5234    5.8314    0.0000 C   0  0
   10.7986    5.8314    0.0000 C   0  0
   10.0737    6.2471    0.0000 C   0  0
    9.3489    5.8314    0.0000 C   0  0
    8.6241    6.2471    0.0000 C   0  0
    7.8993    5.8314    0.0000 C   0  0
    7.1745    6.2471    0.0000 C   0  0
    6.4496    5.8314    0.0000 C   0  0
    5.7248    6.2471    0.0000 C   0  0
    5.0000    5.8314    0.0000 C   0  0
   14.8495    7.3804    0.0000 C   0  0
   14.1247    6.9663    0.0000 C   0  0
   13.3999    7.3804    0.0000 C   0  0
   12.6750    6.9663    0.0000 C   0  0
   11.9502    7.3804    0.0000 C   0  0
   11.2254    6.9663    0.0000 C   0  0
   10.5006    7.3804    0.0000 C   0  0
    9.7758    7.3804    0.0000 C   0  0
    9.0509    6.9663    0.0000 C   0  0
    8.3261    7.3804    0.0000 C   0  0
    7.6013    6.9663    0.0000 C   0  0
    6.8765    7.3804    0.0000 C   0  0
    6.1517    6.9663    0.0000 C   0  0
    5.4268    7.3804    0.0000 C   0  0
   19.0333   10.0440    0.0000 C   0  0
   18.3085    9.6289    0.0000 C   0  0
   17.5837   10.0440    0.0000 C   0  0
   16.8589    9.6289    0.0000 C   0  0
   16.1340   10.0440    0.0000 C   0  0
   15.4092    9.6289    0.0000 C   0  0
   14.6844   10.0440    0.0000 C   0  0
   13.9596   10.0440    0.0000 C   0  0
   13.2348    9.6289    0.0000 C   0  0
   12.5099   10.0440    0.0000 C   0  0
   11.7851   10.0440    0.0000 C   0  0
   11.0603    9.6289    0.0000 C   0  0
   10.3355   10.0440    0.0000 C   0  0
    9.6107   10.0440    0.0000 C   0  0
    8.8858    9.6289    0.0000 C   0  0
    8.1610   10.0440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010168

> <Synonyms>
LMGL03010168

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010168

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22954

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4034    7.3698    0.0000 C   0  0
   18.6872    6.9575    0.0000 C   0  0  1  0  0  0
   17.9714    7.3698    0.0000 C   0  0
   17.2552    6.9575    0.0000 O   0  0
   16.5394    7.3698    0.0000 C   0  0
   16.5394    8.1972    0.0000 O   0  0
   18.2734    6.2415    0.0000 O   0  0
   17.5575    5.8277    0.0000 C   0  0
   17.5575    5.0000    0.0000 O   0  0
   16.8416    6.2415    0.0000 C   0  0
   15.8234    6.9575    0.0000 C   0  0
   19.4034    8.1965    0.0000 O   0  0
   19.9880    8.7812    0.0000 C   0  0
   19.9880    9.6080    0.0000 C   0  0
   20.7040    8.3677    0.0000 O   0  0
   16.1202    5.8277    0.0000 C   0  0
   15.3986    6.2415    0.0000 C   0  0
   14.6770    5.8277    0.0000 C   0  0
   13.9555    6.2415    0.0000 C   0  0
   13.2339    5.8277    0.0000 C   0  0
   12.5123    6.2415    0.0000 C   0  0
   11.7908    5.8277    0.0000 C   0  0
   11.0692    6.2415    0.0000 C   0  0
   10.3476    5.8277    0.0000 C   0  0
    9.6261    6.2415    0.0000 C   0  0
    8.9045    5.8277    0.0000 C   0  0
    8.1829    6.2415    0.0000 C   0  0
    7.4613    5.8277    0.0000 C   0  0
    6.7398    6.2415    0.0000 C   0  0
    6.0182    5.8277    0.0000 C   0  0
    5.2966    6.2415    0.0000 C   0  0
   15.1020    7.3698    0.0000 C   0  0
   14.3804    6.9575    0.0000 C   0  0
   13.6588    7.3698    0.0000 C   0  0
   12.9373    6.9575    0.0000 C   0  0
   12.2157    7.3698    0.0000 C   0  0
   11.4941    6.9575    0.0000 C   0  0
   10.7725    7.3698    0.0000 C   0  0
   10.0510    6.9575    0.0000 C   0  0
    9.3294    7.3698    0.0000 C   0  0
    8.6078    6.9575    0.0000 C   0  0
    7.8863    7.3698    0.0000 C   0  0
    7.1647    6.9575    0.0000 C   0  0
    6.4431    7.3698    0.0000 C   0  0
    5.7216    6.9575    0.0000 C   0  0
    5.0000    7.3698    0.0000 C   0  0
   19.2670   10.0214    0.0000 C   0  0
   18.5454    9.6081    0.0000 C   0  0
   17.8239   10.0214    0.0000 C   0  0
   17.1023    9.6081    0.0000 C   0  0
   16.3807   10.0214    0.0000 C   0  0
   15.6592    9.6081    0.0000 C   0  0
   14.9376   10.0214    0.0000 C   0  0
   14.2160   10.0214    0.0000 C   0  0
   13.4945    9.6081    0.0000 C   0  0
   12.7729   10.0214    0.0000 C   0  0
   12.0513   10.0214    0.0000 C   0  0
   11.3298    9.6081    0.0000 C   0  0
   10.6082   10.0214    0.0000 C   0  0
    9.8866   10.0214    0.0000 C   0  0
    9.1651    9.6081    0.0000 C   0  0
    8.4435   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010169

> <Synonyms>
LMGL03010169

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010169

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22955

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.5004    7.3857    0.0000 C   0  0
   18.7795    6.9706    0.0000 C   0  0  1  0  0  0
   18.0588    7.3857    0.0000 C   0  0
   17.3378    6.9706    0.0000 O   0  0
   16.6171    7.3857    0.0000 C   0  0
   16.6171    8.2188    0.0000 O   0  0
   18.3629    6.2499    0.0000 O   0  0
   17.6421    5.8333    0.0000 C   0  0
   17.6421    5.0000    0.0000 O   0  0
   16.9214    6.2499    0.0000 C   0  0
   15.8963    6.9706    0.0000 C   0  0
   19.5004    8.2181    0.0000 O   0  0
   20.0889    8.8067    0.0000 C   0  0
   20.0889    9.6391    0.0000 C   0  0
   20.8098    8.3904    0.0000 O   0  0
   16.1951    5.8333    0.0000 C   0  0
   15.4687    6.2499    0.0000 C   0  0
   14.7422    5.8333    0.0000 C   0  0
   14.0158    6.2499    0.0000 C   0  0
   13.2894    5.8333    0.0000 C   0  0
   12.5629    6.2499    0.0000 C   0  0
   11.8365    5.8333    0.0000 C   0  0
   11.1101    5.8333    0.0000 C   0  0
   10.3836    6.2499    0.0000 C   0  0
    9.6572    5.8333    0.0000 C   0  0
    8.9308    5.8333    0.0000 C   0  0
    8.2044    6.2499    0.0000 C   0  0
    7.4779    5.8333    0.0000 C   0  0
    6.7515    6.2499    0.0000 C   0  0
    6.0251    5.8333    0.0000 C   0  0
   15.1700    7.3857    0.0000 C   0  0
   14.4436    6.9706    0.0000 C   0  0
   13.7171    7.3857    0.0000 C   0  0
   12.9907    6.9706    0.0000 C   0  0
   12.2643    7.3857    0.0000 C   0  0
   11.5379    6.9706    0.0000 C   0  0
   10.8114    7.3857    0.0000 C   0  0
   10.0850    7.3857    0.0000 C   0  0
    9.3586    6.9706    0.0000 C   0  0
    8.6321    7.3857    0.0000 C   0  0
    7.9057    6.9706    0.0000 C   0  0
    7.1793    7.3857    0.0000 C   0  0
    6.4529    6.9706    0.0000 C   0  0
    5.7264    7.3857    0.0000 C   0  0
    5.0000    6.9706    0.0000 C   0  0
   19.3631   10.0552    0.0000 C   0  0
   18.6367    9.6392    0.0000 C   0  0
   17.9103   10.0552    0.0000 C   0  0
   17.1838    9.6392    0.0000 C   0  0
   16.4574   10.0552    0.0000 C   0  0
   15.7310    9.6392    0.0000 C   0  0
   15.0045   10.0552    0.0000 C   0  0
   14.2781   10.0552    0.0000 C   0  0
   13.5517    9.6392    0.0000 C   0  0
   12.8253   10.0552    0.0000 C   0  0
   12.0988   10.0552    0.0000 C   0  0
   11.3724    9.6392    0.0000 C   0  0
   10.6460   10.0552    0.0000 C   0  0
    9.9195   10.0552    0.0000 C   0  0
    9.1931    9.6392    0.0000 C   0  0
    8.4667   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010170

> <Synonyms>
LMGL03010170

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010170

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22956

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.0463    7.3596    0.0000 C   0  0
   18.3332    6.9491    0.0000 C   0  0  1  0  0  0
   17.6204    7.3596    0.0000 C   0  0
   16.9073    6.9491    0.0000 O   0  0
   16.1945    7.3596    0.0000 C   0  0
   16.1945    8.1835    0.0000 O   0  0
   17.9212    6.2362    0.0000 O   0  0
   17.2083    5.8242    0.0000 C   0  0
   17.2083    5.0000    0.0000 O   0  0
   16.4955    6.2362    0.0000 C   0  0
   15.4817    6.9491    0.0000 C   0  0
   19.0463    8.1828    0.0000 O   0  0
   19.6284    8.7650    0.0000 C   0  0
   19.6284    9.5883    0.0000 C   0  0
   20.3413    8.3533    0.0000 O   0  0
   15.7771    5.8242    0.0000 C   0  0
   15.0587    6.2362    0.0000 C   0  0
   14.3402    5.8242    0.0000 C   0  0
   13.6217    6.2362    0.0000 C   0  0
   12.9032    5.8242    0.0000 C   0  0
   12.1848    6.2362    0.0000 C   0  0
   11.4663    5.8242    0.0000 C   0  0
   10.7478    5.8242    0.0000 C   0  0
   10.0293    6.2362    0.0000 C   0  0
    9.3109    5.8242    0.0000 C   0  0
    8.5924    6.2362    0.0000 C   0  0
    7.8739    5.8242    0.0000 C   0  0
    7.1554    6.2362    0.0000 C   0  0
    6.4369    5.8242    0.0000 C   0  0
    5.7185    6.2362    0.0000 C   0  0
    5.0000    5.8242    0.0000 C   0  0
   14.7633    7.3596    0.0000 C   0  0
   14.0448    6.9491    0.0000 C   0  0
   13.3263    7.3596    0.0000 C   0  0
   12.6079    6.9491    0.0000 C   0  0
   11.8894    7.3596    0.0000 C   0  0
   11.1709    6.9491    0.0000 C   0  0
   10.4524    7.3596    0.0000 C   0  0
    9.7340    6.9491    0.0000 C   0  0
    9.0155    7.3596    0.0000 C   0  0
    8.2970    6.9491    0.0000 C   0  0
    7.5785    7.3596    0.0000 C   0  0
    6.8601    6.9491    0.0000 C   0  0
    6.1416    7.3596    0.0000 C   0  0
    5.4231    6.9491    0.0000 C   0  0
   18.9105    9.9999    0.0000 C   0  0
   18.1920    9.5884    0.0000 C   0  0
   17.4735    9.9999    0.0000 C   0  0
   16.7551    9.5884    0.0000 C   0  0
   16.0366    9.9999    0.0000 C   0  0
   15.3181    9.5884    0.0000 C   0  0
   14.5996    9.9999    0.0000 C   0  0
   13.8812    9.5884    0.0000 C   0  0
   13.1627    9.9999    0.0000 C   0  0
   12.4442    9.5884    0.0000 C   0  0
   11.7257    9.9999    0.0000 C   0  0
   11.0072    9.5884    0.0000 C   0  0
   10.2888    9.9999    0.0000 C   0  0
    9.5703    9.5884    0.0000 C   0  0
    8.8518    9.9999    0.0000 C   0  0
    8.1334    9.5884    0.0000 C   0  0
    7.4149    9.9999    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010171

> <Synonyms>
LMGL03010171

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010171

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22957

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.0461    7.3596    0.0000 C   0  0
   18.3330    6.9490    0.0000 C   0  0  1  0  0  0
   17.6202    7.3596    0.0000 C   0  0
   16.9072    6.9490    0.0000 O   0  0
   16.1944    7.3596    0.0000 C   0  0
   16.1944    8.1835    0.0000 O   0  0
   17.9210    6.2362    0.0000 O   0  0
   17.2081    5.8241    0.0000 C   0  0
   17.2081    5.0000    0.0000 O   0  0
   16.4953    6.2362    0.0000 C   0  0
   15.4815    6.9490    0.0000 C   0  0
   19.0461    8.1828    0.0000 O   0  0
   19.6281    8.7650    0.0000 C   0  0
   19.6281    9.5882    0.0000 C   0  0
   20.3411    8.3532    0.0000 O   0  0
   15.7770    5.8241    0.0000 C   0  0
   15.0585    6.2362    0.0000 C   0  0
   14.3400    5.8241    0.0000 C   0  0
   13.6216    6.2362    0.0000 C   0  0
   12.9031    5.8241    0.0000 C   0  0
   12.1846    6.2362    0.0000 C   0  0
   11.4662    5.8241    0.0000 C   0  0
   10.7477    6.2362    0.0000 C   0  0
   10.0293    5.8241    0.0000 C   0  0
    9.3108    6.2362    0.0000 C   0  0
    8.5923    5.8241    0.0000 C   0  0
    7.8739    6.2362    0.0000 C   0  0
    7.1554    5.8241    0.0000 C   0  0
    6.4369    6.2362    0.0000 C   0  0
    5.7185    5.8241    0.0000 C   0  0
    5.0000    6.2362    0.0000 C   0  0
   14.7631    7.3596    0.0000 C   0  0
   14.0447    6.9490    0.0000 C   0  0
   13.3262    7.3596    0.0000 C   0  0
   12.6077    6.9490    0.0000 C   0  0
   11.8893    7.3596    0.0000 C   0  0
   11.1708    6.9490    0.0000 C   0  0
   10.4523    7.3596    0.0000 C   0  0
    9.7339    7.3596    0.0000 C   0  0
    9.0154    6.9490    0.0000 C   0  0
    8.2970    7.3596    0.0000 C   0  0
    7.5785    6.9490    0.0000 C   0  0
    6.8600    7.3596    0.0000 C   0  0
    6.1416    6.9490    0.0000 C   0  0
    5.4231    7.3596    0.0000 C   0  0
   18.9103    9.9998    0.0000 C   0  0
   18.1918    9.5883    0.0000 C   0  0
   17.4733    9.9998    0.0000 C   0  0
   16.7549    9.5883    0.0000 C   0  0
   16.0364    9.9998    0.0000 C   0  0
   15.3180    9.5883    0.0000 C   0  0
   14.5995    9.9998    0.0000 C   0  0
   13.8810    9.5883    0.0000 C   0  0
   13.1626    9.9998    0.0000 C   0  0
   12.4441    9.5883    0.0000 C   0  0
   11.7256    9.9998    0.0000 C   0  0
   11.0072    9.5883    0.0000 C   0  0
   10.2887    9.9998    0.0000 C   0  0
    9.5702    9.5883    0.0000 C   0  0
    8.8518    9.9998    0.0000 C   0  0
    8.1333    9.5883    0.0000 C   0  0
    7.4148    9.9998    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010172

> <Synonyms>
LMGL03010172

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010172

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22958

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3727    7.3647    0.0000 C   0  0
   18.6581    6.9533    0.0000 C   0  0  1  0  0  0
   17.9438    7.3647    0.0000 C   0  0
   17.2291    6.9533    0.0000 O   0  0
   16.5148    7.3647    0.0000 C   0  0
   16.5148    8.1904    0.0000 O   0  0
   18.2452    6.2389    0.0000 O   0  0
   17.5307    5.8259    0.0000 C   0  0
   17.5307    5.0000    0.0000 O   0  0
   16.8164    6.2389    0.0000 C   0  0
   15.8004    6.9533    0.0000 C   0  0
   19.3727    8.1897    0.0000 O   0  0
   19.9560    8.7732    0.0000 C   0  0
   19.9560    9.5982    0.0000 C   0  0
   20.6706    8.3605    0.0000 O   0  0
   16.0965    5.8259    0.0000 C   0  0
   15.3764    6.2389    0.0000 C   0  0
   14.6564    5.8259    0.0000 C   0  0
   13.9364    6.2389    0.0000 C   0  0
   13.2163    5.8259    0.0000 C   0  0
   12.4963    6.2389    0.0000 C   0  0
   11.7763    5.8259    0.0000 C   0  0
   11.0563    5.8259    0.0000 C   0  0
   10.3362    6.2389    0.0000 C   0  0
    9.6162    5.8259    0.0000 C   0  0
    8.8962    5.8259    0.0000 C   0  0
    8.1761    6.2389    0.0000 C   0  0
    7.4561    5.8259    0.0000 C   0  0
    6.7361    6.2389    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
   15.0804    7.3647    0.0000 C   0  0
   14.3604    6.9533    0.0000 C   0  0
   13.6404    7.3647    0.0000 C   0  0
   12.9203    6.9533    0.0000 C   0  0
   12.2003    7.3647    0.0000 C   0  0
   11.4803    6.9533    0.0000 C   0  0
   10.7602    7.3647    0.0000 C   0  0
   10.0402    6.9533    0.0000 C   0  0
    9.3202    7.3647    0.0000 C   0  0
    8.6002    6.9533    0.0000 C   0  0
    7.8801    7.3647    0.0000 C   0  0
    7.1601    6.9533    0.0000 C   0  0
    6.4401    7.3647    0.0000 C   0  0
    5.7200    6.9533    0.0000 C   0  0
    5.0000    7.3647    0.0000 C   0  0
   19.2366   10.0107    0.0000 C   0  0
   18.5166    9.5983    0.0000 C   0  0
   17.7965   10.0107    0.0000 C   0  0
   17.0765    9.5983    0.0000 C   0  0
   16.3565   10.0107    0.0000 C   0  0
   15.6365    9.5983    0.0000 C   0  0
   14.9164   10.0107    0.0000 C   0  0
   14.1964    9.5983    0.0000 C   0  0
   13.4764   10.0107    0.0000 C   0  0
   12.7563    9.5983    0.0000 C   0  0
   12.0363   10.0107    0.0000 C   0  0
   11.3163    9.5983    0.0000 C   0  0
   10.5962   10.0107    0.0000 C   0  0
    9.8762    9.5983    0.0000 C   0  0
    9.1562   10.0107    0.0000 C   0  0
    8.4361    9.5983    0.0000 C   0  0
    7.7161   10.0107    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010173

> <Synonyms>
LMGL03010173

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010173

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22959

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.3725    7.3647    0.0000 C   0  0
   18.6579    6.9533    0.0000 C   0  0  1  0  0  0
   17.9436    7.3647    0.0000 C   0  0
   17.2289    6.9533    0.0000 O   0  0
   16.5146    7.3647    0.0000 C   0  0
   16.5146    8.1904    0.0000 O   0  0
   18.2450    6.2388    0.0000 O   0  0
   17.5306    5.8259    0.0000 C   0  0
   17.5306    5.0000    0.0000 O   0  0
   16.8162    6.2388    0.0000 C   0  0
   15.8002    6.9533    0.0000 C   0  0
   19.3725    8.1897    0.0000 O   0  0
   19.9558    8.7731    0.0000 C   0  0
   19.9558    9.5981    0.0000 C   0  0
   20.6703    8.3605    0.0000 O   0  0
   16.0963    5.8259    0.0000 C   0  0
   15.3763    6.2388    0.0000 C   0  0
   14.6563    5.8259    0.0000 C   0  0
   13.9362    6.2388    0.0000 C   0  0
   13.2162    5.8259    0.0000 C   0  0
   12.4962    6.2388    0.0000 C   0  0
   11.7762    5.8259    0.0000 C   0  0
   11.0562    5.8259    0.0000 C   0  0
   10.3361    6.2388    0.0000 C   0  0
    9.6161    5.8259    0.0000 C   0  0
    8.8961    6.2388    0.0000 C   0  0
    8.1761    5.8259    0.0000 C   0  0
    7.4561    6.2388    0.0000 C   0  0
    6.7360    5.8259    0.0000 C   0  0
    6.0160    6.2388    0.0000 C   0  0
   15.0803    7.3647    0.0000 C   0  0
   14.3603    6.9533    0.0000 C   0  0
   13.6402    7.3647    0.0000 C   0  0
   12.9202    6.9533    0.0000 C   0  0
   12.2002    7.3647    0.0000 C   0  0
   11.4802    6.9533    0.0000 C   0  0
   10.7602    7.3647    0.0000 C   0  0
   10.0401    7.3647    0.0000 C   0  0
    9.3201    6.9533    0.0000 C   0  0
    8.6001    7.3647    0.0000 C   0  0
    7.8801    6.9533    0.0000 C   0  0
    7.1601    7.3647    0.0000 C   0  0
    6.4400    6.9533    0.0000 C   0  0
    5.7200    7.3647    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
   19.2364   10.0106    0.0000 C   0  0
   18.5164    9.5982    0.0000 C   0  0
   17.7964   10.0106    0.0000 C   0  0
   17.0763    9.5982    0.0000 C   0  0
   16.3563   10.0106    0.0000 C   0  0
   15.6363    9.5982    0.0000 C   0  0
   14.9163   10.0106    0.0000 C   0  0
   14.1963    9.5982    0.0000 C   0  0
   13.4762   10.0106    0.0000 C   0  0
   12.7562    9.5982    0.0000 C   0  0
   12.0362   10.0106    0.0000 C   0  0
   11.3162    9.5982    0.0000 C   0  0
   10.5962   10.0106    0.0000 C   0  0
    9.8761    9.5982    0.0000 C   0  0
    9.1561   10.0106    0.0000 C   0  0
    8.4361    9.5982    0.0000 C   0  0
    7.7161   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010174

> <Synonyms>
LMGL03010174

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010174

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22960

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6818    7.3697    0.0000 C   0  0
   17.9656    6.9574    0.0000 C   0  0  1  0  0  0
   17.2498    7.3697    0.0000 C   0  0
   16.5336    6.9574    0.0000 O   0  0
   15.8178    7.3697    0.0000 C   0  0
   15.8178    8.1972    0.0000 O   0  0
   17.5518    6.2415    0.0000 O   0  0
   16.8359    5.8277    0.0000 C   0  0
   16.8359    5.0000    0.0000 O   0  0
   16.1200    6.2415    0.0000 C   0  0
   15.1018    6.9574    0.0000 C   0  0
   18.6818    8.1965    0.0000 O   0  0
   19.2663    8.7812    0.0000 C   0  0
   19.2663    9.6080    0.0000 C   0  0
   19.9824    8.3677    0.0000 O   0  0
   15.3986    5.8277    0.0000 C   0  0
   14.6770    6.2415    0.0000 C   0  0
   13.9554    5.8277    0.0000 C   0  0
   13.2339    6.2415    0.0000 C   0  0
   12.5123    5.8277    0.0000 C   0  0
   11.7907    6.2415    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    5.8277    0.0000 C   0  0
    9.6260    6.2415    0.0000 C   0  0
    8.9045    5.8277    0.0000 C   0  0
    8.1829    5.8277    0.0000 C   0  0
    7.4613    6.2415    0.0000 C   0  0
    6.7398    5.8277    0.0000 C   0  0
    6.0182    6.2415    0.0000 C   0  0
    5.2966    5.8277    0.0000 C   0  0
   14.3803    7.3697    0.0000 C   0  0
   13.6588    6.9574    0.0000 C   0  0
   12.9372    7.3697    0.0000 C   0  0
   12.2156    6.9574    0.0000 C   0  0
   11.4941    7.3697    0.0000 C   0  0
   10.7725    6.9574    0.0000 C   0  0
   10.0510    7.3697    0.0000 C   0  0
    9.3294    7.3697    0.0000 C   0  0
    8.6078    6.9574    0.0000 C   0  0
    7.8863    7.3697    0.0000 C   0  0
    7.1647    6.9574    0.0000 C   0  0
    6.4431    7.3697    0.0000 C   0  0
    5.7216    6.9574    0.0000 C   0  0
    5.0000    7.3697    0.0000 C   0  0
   18.5454   10.0214    0.0000 C   0  0
   17.8238    9.6081    0.0000 C   0  0
   17.1022   10.0214    0.0000 C   0  0
   16.3807    9.6081    0.0000 C   0  0
   15.6591   10.0214    0.0000 C   0  0
   14.9376    9.6081    0.0000 C   0  0
   14.2160   10.0214    0.0000 C   0  0
   13.4944    9.6081    0.0000 C   0  0
   12.7729   10.0214    0.0000 C   0  0
   12.0513    9.6081    0.0000 C   0  0
   11.3297   10.0214    0.0000 C   0  0
   10.6082    9.6081    0.0000 C   0  0
    9.8866   10.0214    0.0000 C   0  0
    9.1650    9.6081    0.0000 C   0  0
    8.4435   10.0214    0.0000 C   0  0
    7.7219    9.6081    0.0000 C   0  0
    7.0003   10.0214    0.0000 C   0  0
    6.2788    9.6081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010176

> <Synonyms>
LMGL03010176

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010176

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22961

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3410    7.3595    0.0000 C   0  0
   18.6280    6.9490    0.0000 C   0  0  1  0  0  0
   17.9152    7.3595    0.0000 C   0  0
   17.2022    6.9490    0.0000 O   0  0
   16.4894    7.3595    0.0000 C   0  0
   16.4894    8.1834    0.0000 O   0  0
   18.2160    6.2361    0.0000 O   0  0
   17.5031    5.8241    0.0000 C   0  0
   17.5031    5.0000    0.0000 O   0  0
   16.7904    6.2361    0.0000 C   0  0
   15.7766    6.9490    0.0000 C   0  0
   19.3410    8.1827    0.0000 O   0  0
   19.9231    8.7648    0.0000 C   0  0
   19.9231    9.5881    0.0000 C   0  0
   20.6360    8.3531    0.0000 O   0  0
   16.0720    5.8241    0.0000 C   0  0
   15.3536    6.2361    0.0000 C   0  0
   14.6351    5.8241    0.0000 C   0  0
   13.9167    6.2361    0.0000 C   0  0
   13.1982    5.8241    0.0000 C   0  0
   12.4798    6.2361    0.0000 C   0  0
   11.7614    5.8241    0.0000 C   0  0
   11.0429    5.8241    0.0000 C   0  0
   10.3245    6.2361    0.0000 C   0  0
    9.6060    5.8241    0.0000 C   0  0
    8.8876    6.2361    0.0000 C   0  0
    8.1691    5.8241    0.0000 C   0  0
    7.4507    6.2361    0.0000 C   0  0
    6.7322    5.8241    0.0000 C   0  0
    6.0138    6.2361    0.0000 C   0  0
   15.0582    7.3595    0.0000 C   0  0
   14.3398    6.9490    0.0000 C   0  0
   13.6213    7.3595    0.0000 C   0  0
   12.9029    6.9490    0.0000 C   0  0
   12.1844    7.3595    0.0000 C   0  0
   11.4660    6.9490    0.0000 C   0  0
   10.7476    7.3595    0.0000 C   0  0
   10.0291    6.9490    0.0000 C   0  0
    9.3107    7.3595    0.0000 C   0  0
    8.5922    6.9490    0.0000 C   0  0
    7.8738    7.3595    0.0000 C   0  0
    7.1553    6.9490    0.0000 C   0  0
    6.4369    7.3595    0.0000 C   0  0
    5.7184    6.9490    0.0000 C   0  0
    5.0000    7.3595    0.0000 C   0  0
   19.2052    9.9997    0.0000 C   0  0
   18.4868    9.5882    0.0000 C   0  0
   17.7683    9.9997    0.0000 C   0  0
   17.0499    9.5882    0.0000 C   0  0
   16.3315    9.9997    0.0000 C   0  0
   15.6130    9.5882    0.0000 C   0  0
   14.8946    9.9997    0.0000 C   0  0
   14.1761    9.5882    0.0000 C   0  0
   13.4577    9.9997    0.0000 C   0  0
   12.7392    9.5882    0.0000 C   0  0
   12.0208    9.9997    0.0000 C   0  0
   11.3024    9.5882    0.0000 C   0  0
   10.5839    9.9997    0.0000 C   0  0
    9.8655    9.5882    0.0000 C   0  0
    9.1470    9.9997    0.0000 C   0  0
    8.4286    9.5882    0.0000 C   0  0
    7.7101    9.9997    0.0000 C   0  0
    6.9917    9.5882    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010177

> <Synonyms>
LMGL03010177

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010177

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22962

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6819    7.3698    0.0000 C   0  0
   17.9657    6.9575    0.0000 C   0  0  1  0  0  0
   17.2499    7.3698    0.0000 C   0  0
   16.5337    6.9575    0.0000 O   0  0
   15.8179    7.3698    0.0000 C   0  0
   15.8179    8.1973    0.0000 O   0  0
   17.5519    6.2415    0.0000 O   0  0
   16.8360    5.8277    0.0000 C   0  0
   16.8360    5.0000    0.0000 O   0  0
   16.1201    6.2415    0.0000 C   0  0
   15.1019    6.9575    0.0000 C   0  0
   18.6819    8.1966    0.0000 O   0  0
   19.2665    8.7812    0.0000 C   0  0
   19.2665    9.6080    0.0000 C   0  0
   19.9825    8.3677    0.0000 O   0  0
   15.3987    5.8277    0.0000 C   0  0
   14.6771    6.2415    0.0000 C   0  0
   13.9555    5.8277    0.0000 C   0  0
   13.2339    6.2415    0.0000 C   0  0
   12.5124    5.8277    0.0000 C   0  0
   11.7908    6.2415    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    5.8277    0.0000 C   0  0
    9.6261    6.2415    0.0000 C   0  0
    8.9045    5.8277    0.0000 C   0  0
    8.1829    5.8277    0.0000 C   0  0
    7.4614    6.2415    0.0000 C   0  0
    6.7398    5.8277    0.0000 C   0  0
    6.0182    6.2415    0.0000 C   0  0
    5.2966    5.8277    0.0000 C   0  0
   14.3804    7.3698    0.0000 C   0  0
   13.6589    6.9575    0.0000 C   0  0
   12.9373    7.3698    0.0000 C   0  0
   12.2157    6.9575    0.0000 C   0  0
   11.4941    7.3698    0.0000 C   0  0
   10.7726    6.9575    0.0000 C   0  0
   10.0510    7.3698    0.0000 C   0  0
    9.3294    6.9575    0.0000 C   0  0
    8.6079    7.3698    0.0000 C   0  0
    7.8863    6.9575    0.0000 C   0  0
    7.1647    7.3698    0.0000 C   0  0
    6.4431    6.9575    0.0000 C   0  0
    5.7216    7.3698    0.0000 C   0  0
    5.0000    6.9575    0.0000 C   0  0
   18.5455   10.0214    0.0000 C   0  0
   17.8239    9.6081    0.0000 C   0  0
   17.1024   10.0214    0.0000 C   0  0
   16.3808    9.6081    0.0000 C   0  0
   15.6592   10.0214    0.0000 C   0  0
   14.9376    9.6081    0.0000 C   0  0
   14.2161   10.0214    0.0000 C   0  0
   13.4945    9.6081    0.0000 C   0  0
   12.7729   10.0214    0.0000 C   0  0
   12.0514   10.0214    0.0000 C   0  0
   11.3298    9.6081    0.0000 C   0  0
   10.6082   10.0214    0.0000 C   0  0
    9.8866    9.6081    0.0000 C   0  0
    9.1651   10.0214    0.0000 C   0  0
    8.4435    9.6081    0.0000 C   0  0
    7.7219   10.0214    0.0000 C   0  0
    7.0004    9.6081    0.0000 C   0  0
    6.2788   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010178

> <Synonyms>
LMGL03010178

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010178

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22963

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6817    7.3697    0.0000 C   0  0
   17.9656    6.9574    0.0000 C   0  0  1  0  0  0
   17.2497    7.3697    0.0000 C   0  0
   16.5336    6.9574    0.0000 O   0  0
   15.8177    7.3697    0.0000 C   0  0
   15.8177    8.1972    0.0000 O   0  0
   17.5518    6.2415    0.0000 O   0  0
   16.8358    5.8277    0.0000 C   0  0
   16.8358    5.0000    0.0000 O   0  0
   16.1200    6.2415    0.0000 C   0  0
   15.1018    6.9574    0.0000 C   0  0
   18.6817    8.1965    0.0000 O   0  0
   19.2663    8.7812    0.0000 C   0  0
   19.2663    9.6080    0.0000 C   0  0
   19.9823    8.3677    0.0000 O   0  0
   15.3985    5.8277    0.0000 C   0  0
   14.6769    6.2415    0.0000 C   0  0
   13.9554    5.8277    0.0000 C   0  0
   13.2338    6.2415    0.0000 C   0  0
   12.5123    5.8277    0.0000 C   0  0
   11.7907    6.2415    0.0000 C   0  0
   11.0691    5.8277    0.0000 C   0  0
   10.3476    5.8277    0.0000 C   0  0
    9.6260    6.2415    0.0000 C   0  0
    8.9044    5.8277    0.0000 C   0  0
    8.1829    6.2415    0.0000 C   0  0
    7.4613    5.8277    0.0000 C   0  0
    6.7398    6.2415    0.0000 C   0  0
    6.0182    5.8277    0.0000 C   0  0
    5.2966    6.2415    0.0000 C   0  0
   14.3803    7.3697    0.0000 C   0  0
   13.6587    6.9574    0.0000 C   0  0
   12.9372    7.3697    0.0000 C   0  0
   12.2156    6.9574    0.0000 C   0  0
   11.4941    7.3697    0.0000 C   0  0
   10.7725    6.9574    0.0000 C   0  0
   10.0509    7.3697    0.0000 C   0  0
    9.3294    7.3697    0.0000 C   0  0
    8.6078    6.9574    0.0000 C   0  0
    7.8862    7.3697    0.0000 C   0  0
    7.1647    6.9574    0.0000 C   0  0
    6.4431    7.3697    0.0000 C   0  0
    5.7216    6.9574    0.0000 C   0  0
    5.0000    7.3697    0.0000 C   0  0
   18.5453   10.0214    0.0000 C   0  0
   17.8237    9.6081    0.0000 C   0  0
   17.1022   10.0214    0.0000 C   0  0
   16.3806    9.6081    0.0000 C   0  0
   15.6591   10.0214    0.0000 C   0  0
   14.9375    9.6081    0.0000 C   0  0
   14.2159   10.0214    0.0000 C   0  0
   13.4944    9.6081    0.0000 C   0  0
   12.7728   10.0214    0.0000 C   0  0
   12.0513   10.0214    0.0000 C   0  0
   11.3297    9.6081    0.0000 C   0  0
   10.6081   10.0214    0.0000 C   0  0
    9.8866    9.6081    0.0000 C   0  0
    9.1650   10.0214    0.0000 C   0  0
    8.4435    9.6081    0.0000 C   0  0
    7.7219   10.0214    0.0000 C   0  0
    7.0003    9.6081    0.0000 C   0  0
    6.2788   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010179

> <Synonyms>
LMGL03010179

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010179

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22964

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3410    7.3595    0.0000 C   0  0
   18.6279    6.9490    0.0000 C   0  0  1  0  0  0
   17.9152    7.3595    0.0000 C   0  0
   17.2021    6.9490    0.0000 O   0  0
   16.4894    7.3595    0.0000 C   0  0
   16.4894    8.1834    0.0000 O   0  0
   18.2159    6.2361    0.0000 O   0  0
   17.5031    5.8241    0.0000 C   0  0
   17.5031    5.0000    0.0000 O   0  0
   16.7903    6.2361    0.0000 C   0  0
   15.7765    6.9490    0.0000 C   0  0
   19.3410    8.1827    0.0000 O   0  0
   19.9230    8.7648    0.0000 C   0  0
   19.9230    9.5880    0.0000 C   0  0
   20.6360    8.3531    0.0000 O   0  0
   16.0720    5.8241    0.0000 C   0  0
   15.3535    6.2361    0.0000 C   0  0
   14.6351    5.8241    0.0000 C   0  0
   13.9166    6.2361    0.0000 C   0  0
   13.1982    5.8241    0.0000 C   0  0
   12.4798    6.2361    0.0000 C   0  0
   11.7613    5.8241    0.0000 C   0  0
   11.0429    6.2361    0.0000 C   0  0
   10.3244    5.8241    0.0000 C   0  0
    9.6060    6.2361    0.0000 C   0  0
    8.8876    5.8241    0.0000 C   0  0
    8.1691    6.2361    0.0000 C   0  0
    7.4507    5.8241    0.0000 C   0  0
    6.7322    6.2361    0.0000 C   0  0
    6.0138    5.8241    0.0000 C   0  0
   15.0582    7.3595    0.0000 C   0  0
   14.3397    6.9490    0.0000 C   0  0
   13.6213    7.3595    0.0000 C   0  0
   12.9028    6.9490    0.0000 C   0  0
   12.1844    7.3595    0.0000 C   0  0
   11.4660    6.9490    0.0000 C   0  0
   10.7475    7.3595    0.0000 C   0  0
   10.0291    6.9490    0.0000 C   0  0
    9.3106    7.3595    0.0000 C   0  0
    8.5922    6.9490    0.0000 C   0  0
    7.8738    7.3595    0.0000 C   0  0
    7.1553    6.9490    0.0000 C   0  0
    6.4369    7.3595    0.0000 C   0  0
    5.7184    6.9490    0.0000 C   0  0
    5.0000    7.3595    0.0000 C   0  0
   19.2052    9.9996    0.0000 C   0  0
   18.4867    9.5881    0.0000 C   0  0
   17.7683    9.9996    0.0000 C   0  0
   17.0498    9.5881    0.0000 C   0  0
   16.3314    9.9996    0.0000 C   0  0
   15.6130    9.5881    0.0000 C   0  0
   14.8945    9.9996    0.0000 C   0  0
   14.1761    9.5881    0.0000 C   0  0
   13.4576    9.9996    0.0000 C   0  0
   12.7392    9.9996    0.0000 C   0  0
   12.0208    9.5881    0.0000 C   0  0
   11.3023    9.9996    0.0000 C   0  0
   10.5839    9.5881    0.0000 C   0  0
    9.8654    9.9996    0.0000 C   0  0
    9.1470    9.5881    0.0000 C   0  0
    8.4286    9.9996    0.0000 C   0  0
    7.7101    9.5881    0.0000 C   0  0
    6.9917    9.9996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010180

> <Synonyms>
LMGL03010180

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010180

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22965

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6818    7.3698    0.0000 C   0  0
   17.9657    6.9575    0.0000 C   0  0  1  0  0  0
   17.2498    7.3698    0.0000 C   0  0
   16.5337    6.9575    0.0000 O   0  0
   15.8178    7.3698    0.0000 C   0  0
   15.8178    8.1972    0.0000 O   0  0
   17.5519    6.2415    0.0000 O   0  0
   16.8359    5.8277    0.0000 C   0  0
   16.8359    5.0000    0.0000 O   0  0
   16.1201    6.2415    0.0000 C   0  0
   15.1019    6.9575    0.0000 C   0  0
   18.6818    8.1965    0.0000 O   0  0
   19.2664    8.7812    0.0000 C   0  0
   19.2664    9.6080    0.0000 C   0  0
   19.9825    8.3677    0.0000 O   0  0
   15.3986    5.8277    0.0000 C   0  0
   14.6770    6.2415    0.0000 C   0  0
   13.9555    5.8277    0.0000 C   0  0
   13.2339    6.2415    0.0000 C   0  0
   12.5123    5.8277    0.0000 C   0  0
   11.7908    6.2415    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    5.8277    0.0000 C   0  0
    9.6261    6.2415    0.0000 C   0  0
    8.9045    5.8277    0.0000 C   0  0
    8.1829    6.2415    0.0000 C   0  0
    7.4613    5.8277    0.0000 C   0  0
    6.7398    6.2415    0.0000 C   0  0
    6.0182    5.8277    0.0000 C   0  0
    5.2966    6.2415    0.0000 C   0  0
   14.3804    7.3698    0.0000 C   0  0
   13.6588    6.9575    0.0000 C   0  0
   12.9373    7.3698    0.0000 C   0  0
   12.2157    6.9575    0.0000 C   0  0
   11.4941    7.3698    0.0000 C   0  0
   10.7725    6.9575    0.0000 C   0  0
   10.0510    7.3698    0.0000 C   0  0
    9.3294    6.9575    0.0000 C   0  0
    8.6078    7.3698    0.0000 C   0  0
    7.8863    6.9575    0.0000 C   0  0
    7.1647    7.3698    0.0000 C   0  0
    6.4431    6.9575    0.0000 C   0  0
    5.7216    7.3698    0.0000 C   0  0
    5.0000    6.9575    0.0000 C   0  0
   18.5454   10.0214    0.0000 C   0  0
   17.8239    9.6081    0.0000 C   0  0
   17.1023   10.0214    0.0000 C   0  0
   16.3807    9.6081    0.0000 C   0  0
   15.6592   10.0214    0.0000 C   0  0
   14.9376    9.6081    0.0000 C   0  0
   14.2160   10.0214    0.0000 C   0  0
   13.4945    9.6081    0.0000 C   0  0
   12.7729   10.0214    0.0000 C   0  0
   12.0513   10.0214    0.0000 C   0  0
   11.3298    9.6081    0.0000 C   0  0
   10.6082   10.0214    0.0000 C   0  0
    9.8866   10.0214    0.0000 C   0  0
    9.1651    9.6081    0.0000 C   0  0
    8.4435   10.0214    0.0000 C   0  0
    7.7219    9.6081    0.0000 C   0  0
    7.0003   10.0214    0.0000 C   0  0
    6.2788    9.6081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010181

> <Synonyms>
LMGL03010181

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010181

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22966

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6816    7.3697    0.0000 C   0  0
   17.9655    6.9574    0.0000 C   0  0  1  0  0  0
   17.2496    7.3697    0.0000 C   0  0
   16.5335    6.9574    0.0000 O   0  0
   15.8177    7.3697    0.0000 C   0  0
   15.8177    8.1972    0.0000 O   0  0
   17.5517    6.2415    0.0000 O   0  0
   16.8358    5.8277    0.0000 C   0  0
   16.8358    5.0000    0.0000 O   0  0
   16.1199    6.2415    0.0000 C   0  0
   15.1017    6.9574    0.0000 C   0  0
   18.6816    8.1965    0.0000 O   0  0
   19.2662    8.7812    0.0000 C   0  0
   19.2662    9.6079    0.0000 C   0  0
   19.9822    8.3677    0.0000 O   0  0
   15.3984    5.8277    0.0000 C   0  0
   14.6769    6.2415    0.0000 C   0  0
   13.9553    5.8277    0.0000 C   0  0
   13.2338    6.2415    0.0000 C   0  0
   12.5122    5.8277    0.0000 C   0  0
   11.7907    6.2415    0.0000 C   0  0
   11.0691    5.8277    0.0000 C   0  0
   10.3475    6.2415    0.0000 C   0  0
    9.6260    5.8277    0.0000 C   0  0
    8.9044    6.2415    0.0000 C   0  0
    8.1829    5.8277    0.0000 C   0  0
    7.4613    6.2415    0.0000 C   0  0
    6.7398    5.8277    0.0000 C   0  0
    6.0182    6.2415    0.0000 C   0  0
    5.2966    5.8277    0.0000 C   0  0
   14.3803    7.3697    0.0000 C   0  0
   13.6587    6.9574    0.0000 C   0  0
   12.9371    7.3697    0.0000 C   0  0
   12.2156    6.9574    0.0000 C   0  0
   11.4940    7.3697    0.0000 C   0  0
   10.7725    6.9574    0.0000 C   0  0
   10.0509    7.3697    0.0000 C   0  0
    9.3293    7.3697    0.0000 C   0  0
    8.6078    6.9574    0.0000 C   0  0
    7.8862    7.3697    0.0000 C   0  0
    7.1647    6.9574    0.0000 C   0  0
    6.4431    7.3697    0.0000 C   0  0
    5.7216    6.9574    0.0000 C   0  0
    5.0000    7.3697    0.0000 C   0  0
   18.5452   10.0213    0.0000 C   0  0
   17.8237    9.6080    0.0000 C   0  0
   17.1021   10.0213    0.0000 C   0  0
   16.3806    9.6080    0.0000 C   0  0
   15.6590   10.0213    0.0000 C   0  0
   14.9375    9.6080    0.0000 C   0  0
   14.2159   10.0213    0.0000 C   0  0
   13.4943    9.6080    0.0000 C   0  0
   12.7728   10.0213    0.0000 C   0  0
   12.0512   10.0213    0.0000 C   0  0
   11.3297    9.6080    0.0000 C   0  0
   10.6081   10.0213    0.0000 C   0  0
    9.8865   10.0213    0.0000 C   0  0
    9.1650    9.6080    0.0000 C   0  0
    8.4434   10.0213    0.0000 C   0  0
    7.7219    9.6080    0.0000 C   0  0
    7.0003   10.0213    0.0000 C   0  0
    6.2788    9.6080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010182

> <Synonyms>
LMGL03010182

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010182

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22967

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6818    7.3697    0.0000 C   0  0
   17.9656    6.9574    0.0000 C   0  0  1  0  0  0
   17.2498    7.3697    0.0000 C   0  0
   16.5336    6.9574    0.0000 O   0  0
   15.8178    7.3697    0.0000 C   0  0
   15.8178    8.1972    0.0000 O   0  0
   17.5518    6.2415    0.0000 O   0  0
   16.8359    5.8277    0.0000 C   0  0
   16.8359    5.0000    0.0000 O   0  0
   16.1200    6.2415    0.0000 C   0  0
   15.1018    6.9574    0.0000 C   0  0
   18.6818    8.1965    0.0000 O   0  0
   19.2663    8.7812    0.0000 C   0  0
   19.2663    9.6080    0.0000 C   0  0
   19.9824    8.3677    0.0000 O   0  0
   15.3986    5.8277    0.0000 C   0  0
   14.6770    6.2415    0.0000 C   0  0
   13.9554    5.8277    0.0000 C   0  0
   13.2339    6.2415    0.0000 C   0  0
   12.5123    5.8277    0.0000 C   0  0
   11.7907    6.2415    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    6.2415    0.0000 C   0  0
    9.6260    5.8277    0.0000 C   0  0
    8.9045    6.2415    0.0000 C   0  0
    8.1829    5.8277    0.0000 C   0  0
    7.4613    6.2415    0.0000 C   0  0
    6.7398    5.8277    0.0000 C   0  0
    6.0182    6.2415    0.0000 C   0  0
    5.2966    5.8277    0.0000 C   0  0
   14.3803    7.3697    0.0000 C   0  0
   13.6588    6.9574    0.0000 C   0  0
   12.9372    7.3697    0.0000 C   0  0
   12.2156    6.9574    0.0000 C   0  0
   11.4941    7.3697    0.0000 C   0  0
   10.7725    6.9574    0.0000 C   0  0
   10.0510    7.3697    0.0000 C   0  0
    9.3294    6.9574    0.0000 C   0  0
    8.6078    7.3697    0.0000 C   0  0
    7.8863    6.9574    0.0000 C   0  0
    7.1647    7.3697    0.0000 C   0  0
    6.4431    6.9574    0.0000 C   0  0
    5.7216    7.3697    0.0000 C   0  0
    5.0000    6.9574    0.0000 C   0  0
   18.5454   10.0214    0.0000 C   0  0
   17.8238    9.6081    0.0000 C   0  0
   17.1022   10.0214    0.0000 C   0  0
   16.3807    9.6081    0.0000 C   0  0
   15.6591   10.0214    0.0000 C   0  0
   14.9376    9.6081    0.0000 C   0  0
   14.2160    9.6081    0.0000 C   0  0
   13.4944   10.0214    0.0000 C   0  0
   12.7729    9.6081    0.0000 C   0  0
   12.0513    9.6081    0.0000 C   0  0
   11.3297   10.0214    0.0000 C   0  0
   10.6082    9.6081    0.0000 C   0  0
    9.8866    9.6081    0.0000 C   0  0
    9.1650   10.0214    0.0000 C   0  0
    8.4435    9.6081    0.0000 C   0  0
    7.7219   10.0214    0.0000 C   0  0
    7.0003    9.6081    0.0000 C   0  0
    6.2788   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010183

> <Synonyms>
LMGL03010183

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010183

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22968

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.7436    7.3805    0.0000 C   0  0
   18.0242    6.9663    0.0000 C   0  0  1  0  0  0
   17.3051    7.3805    0.0000 C   0  0
   16.5858    6.9663    0.0000 O   0  0
   15.8667    7.3805    0.0000 C   0  0
   15.8667    8.2117    0.0000 O   0  0
   17.6086    6.2471    0.0000 O   0  0
   16.8894    5.8314    0.0000 C   0  0
   16.8894    5.0000    0.0000 O   0  0
   16.1703    6.2471    0.0000 C   0  0
   15.1475    6.9663    0.0000 C   0  0
   18.7436    8.2110    0.0000 O   0  0
   19.3308    8.7983    0.0000 C   0  0
   19.3308    9.6288    0.0000 C   0  0
   20.0501    8.3829    0.0000 O   0  0
   15.4456    5.8314    0.0000 C   0  0
   14.7207    6.2471    0.0000 C   0  0
   13.9959    5.8314    0.0000 C   0  0
   13.2711    6.2471    0.0000 C   0  0
   12.5463    5.8314    0.0000 C   0  0
   11.8214    6.2471    0.0000 C   0  0
   11.0966    5.8314    0.0000 C   0  0
   10.3718    5.8314    0.0000 C   0  0
    9.6469    6.2471    0.0000 C   0  0
    8.9221    5.8314    0.0000 C   0  0
    8.1973    6.2471    0.0000 C   0  0
    7.4725    5.8314    0.0000 C   0  0
    6.7476    6.2471    0.0000 C   0  0
    6.0228    5.8314    0.0000 C   0  0
   14.4228    7.3805    0.0000 C   0  0
   13.6979    6.9663    0.0000 C   0  0
   12.9731    7.3805    0.0000 C   0  0
   12.2483    6.9663    0.0000 C   0  0
   11.5234    7.3805    0.0000 C   0  0
   10.7986    6.9663    0.0000 C   0  0
   10.0738    7.3805    0.0000 C   0  0
    9.3490    7.3805    0.0000 C   0  0
    8.6241    6.9663    0.0000 C   0  0
    7.8993    7.3805    0.0000 C   0  0
    7.1745    6.9663    0.0000 C   0  0
    6.4497    7.3805    0.0000 C   0  0
    5.7248    6.9663    0.0000 C   0  0
    5.0000    7.3805    0.0000 C   0  0
   18.6066   10.0441    0.0000 C   0  0
   17.8818    9.6289    0.0000 C   0  0
   17.1570   10.0441    0.0000 C   0  0
   16.4321    9.6289    0.0000 C   0  0
   15.7073   10.0441    0.0000 C   0  0
   14.9825    9.6289    0.0000 C   0  0
   14.2577    9.6289    0.0000 C   0  0
   13.5328   10.0441    0.0000 C   0  0
   12.8080    9.6289    0.0000 C   0  0
   12.0832    9.6289    0.0000 C   0  0
   11.3583   10.0441    0.0000 C   0  0
   10.6335    9.6289    0.0000 C   0  0
    9.9087    9.6289    0.0000 C   0  0
    9.1839   10.0441    0.0000 C   0  0
    8.4590    9.6289    0.0000 C   0  0
    7.7342   10.0441    0.0000 C   0  0
    7.0094    9.6289    0.0000 C   0  0
    6.2846   10.0441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010184

> <Synonyms>
LMGL03010184

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010184

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22969

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.7437    7.3805    0.0000 C   0  0
   18.0243    6.9663    0.0000 C   0  0  1  0  0  0
   17.3052    7.3805    0.0000 C   0  0
   16.5858    6.9663    0.0000 O   0  0
   15.8667    7.3805    0.0000 C   0  0
   15.8667    8.2117    0.0000 O   0  0
   17.6086    6.2471    0.0000 O   0  0
   16.8894    5.8314    0.0000 C   0  0
   16.8894    5.0000    0.0000 O   0  0
   16.1703    6.2471    0.0000 C   0  0
   15.1475    6.9663    0.0000 C   0  0
   18.7437    8.2110    0.0000 O   0  0
   19.3309    8.7983    0.0000 C   0  0
   19.3309    9.6289    0.0000 C   0  0
   20.0502    8.3829    0.0000 O   0  0
   15.4456    5.8314    0.0000 C   0  0
   14.7208    6.2471    0.0000 C   0  0
   13.9960    5.8314    0.0000 C   0  0
   13.2711    6.2471    0.0000 C   0  0
   12.5463    5.8314    0.0000 C   0  0
   11.8215    6.2471    0.0000 C   0  0
   11.0966    5.8314    0.0000 C   0  0
   10.3718    6.2471    0.0000 C   0  0
    9.6470    5.8314    0.0000 C   0  0
    8.9221    6.2471    0.0000 C   0  0
    8.1973    5.8314    0.0000 C   0  0
    7.4725    6.2471    0.0000 C   0  0
    6.7476    5.8314    0.0000 C   0  0
    6.0228    6.2471    0.0000 C   0  0
   14.4228    7.3805    0.0000 C   0  0
   13.6980    6.9663    0.0000 C   0  0
   12.9731    7.3805    0.0000 C   0  0
   12.2483    6.9663    0.0000 C   0  0
   11.5235    7.3805    0.0000 C   0  0
   10.7986    6.9663    0.0000 C   0  0
   10.0738    7.3805    0.0000 C   0  0
    9.3490    6.9663    0.0000 C   0  0
    8.6242    7.3805    0.0000 C   0  0
    7.8993    6.9663    0.0000 C   0  0
    7.1745    7.3805    0.0000 C   0  0
    6.4497    6.9663    0.0000 C   0  0
    5.7248    7.3805    0.0000 C   0  0
    5.0000    6.9663    0.0000 C   0  0
   18.6067   10.0441    0.0000 C   0  0
   17.8819    9.6290    0.0000 C   0  0
   17.1570   10.0441    0.0000 C   0  0
   16.4322   10.0441    0.0000 C   0  0
   15.7074    9.6290    0.0000 C   0  0
   14.9825   10.0441    0.0000 C   0  0
   14.2577   10.0441    0.0000 C   0  0
   13.5329    9.6290    0.0000 C   0  0
   12.8080   10.0441    0.0000 C   0  0
   12.0832   10.0441    0.0000 C   0  0
   11.3584    9.6290    0.0000 C   0  0
   10.6335   10.0441    0.0000 C   0  0
    9.9087   10.0441    0.0000 C   0  0
    9.1839    9.6290    0.0000 C   0  0
    8.4591   10.0441    0.0000 C   0  0
    7.7342   10.0441    0.0000 C   0  0
    7.0094    9.6290    0.0000 C   0  0
    6.2846   10.0441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010186

> <Synonyms>
LMGL03010186

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010186

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22970

> <Molecular_Formula>
C55H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4342    7.3748    0.0000 C   0  0
   18.7165    6.9616    0.0000 C   0  0  1  0  0  0
   17.9992    7.3748    0.0000 C   0  0
   17.2815    6.9616    0.0000 O   0  0
   16.5641    7.3748    0.0000 C   0  0
   16.5641    8.2041    0.0000 O   0  0
   18.3019    6.2442    0.0000 O   0  0
   17.5844    5.8295    0.0000 C   0  0
   17.5844    5.0000    0.0000 O   0  0
   16.8670    6.2442    0.0000 C   0  0
   15.8466    6.9616    0.0000 C   0  0
   19.4342    8.2034    0.0000 O   0  0
   20.0201    8.7893    0.0000 C   0  0
   20.0201    9.6179    0.0000 C   0  0
   20.7376    8.3749    0.0000 O   0  0
   16.1440    5.8295    0.0000 C   0  0
   15.4209    6.2442    0.0000 C   0  0
   14.6977    5.8295    0.0000 C   0  0
   13.9746    6.2442    0.0000 C   0  0
   13.2515    5.8295    0.0000 C   0  0
   12.5284    6.2442    0.0000 C   0  0
   11.8053    5.8295    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    6.2442    0.0000 C   0  0
    9.6360    5.8295    0.0000 C   0  0
    8.9128    6.2442    0.0000 C   0  0
    8.1897    5.8295    0.0000 C   0  0
    7.4666    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   15.1236    7.3748    0.0000 C   0  0
   14.4005    6.9616    0.0000 C   0  0
   13.6774    7.3748    0.0000 C   0  0
   12.9542    6.9616    0.0000 C   0  0
   12.2311    7.3748    0.0000 C   0  0
   11.5080    6.9616    0.0000 C   0  0
   10.7849    7.3748    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    6.9616    0.0000 C   0  0
    8.6156    7.3748    0.0000 C   0  0
    7.8925    7.3748    0.0000 C   0  0
    7.1693    6.9616    0.0000 C   0  0
    6.4462    7.3748    0.0000 C   0  0
    5.7231    6.9616    0.0000 C   0  0
    5.0000    7.3748    0.0000 C   0  0
   19.2975   10.0322    0.0000 C   0  0
   18.5744    9.6180    0.0000 C   0  0
   17.8513   10.0322    0.0000 C   0  0
   17.1282    9.6180    0.0000 C   0  0
   16.4051   10.0322    0.0000 C   0  0
   15.6820    9.6180    0.0000 C   0  0
   14.9589   10.0322    0.0000 C   0  0
   14.2358   10.0322    0.0000 C   0  0
   13.5126    9.6180    0.0000 C   0  0
   12.7895   10.0322    0.0000 C   0  0
   12.0664    9.6180    0.0000 C   0  0
   11.3433   10.0322    0.0000 C   0  0
   10.6202    9.6180    0.0000 C   0  0
    9.8971   10.0322    0.0000 C   0  0
    9.1740    9.6180    0.0000 C   0  0
    8.4509   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010187

> <Synonyms>
LMGL03010187

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010187

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22971

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4346    7.3749    0.0000 C   0  0
   18.7169    6.9617    0.0000 C   0  0  1  0  0  0
   17.9995    7.3749    0.0000 C   0  0
   17.2818    6.9617    0.0000 O   0  0
   16.5644    7.3749    0.0000 C   0  0
   16.5644    8.2042    0.0000 O   0  0
   18.3022    6.2442    0.0000 O   0  0
   17.5847    5.8295    0.0000 C   0  0
   17.5847    5.0000    0.0000 O   0  0
   16.8673    6.2442    0.0000 C   0  0
   15.8469    6.9617    0.0000 C   0  0
   19.4346    8.2035    0.0000 O   0  0
   20.0204    8.7894    0.0000 C   0  0
   20.0204    9.6180    0.0000 C   0  0
   20.7380    8.3750    0.0000 O   0  0
   16.1442    5.8295    0.0000 C   0  0
   15.4211    6.2442    0.0000 C   0  0
   14.6980    5.8295    0.0000 C   0  0
   13.9748    6.2442    0.0000 C   0  0
   13.2517    5.8295    0.0000 C   0  0
   12.5286    6.2442    0.0000 C   0  0
   11.8055    5.8295    0.0000 C   0  0
   11.0823    5.8295    0.0000 C   0  0
   10.3592    6.2442    0.0000 C   0  0
    9.6361    5.8295    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1898    6.2442    0.0000 C   0  0
    7.4667    5.8295    0.0000 C   0  0
    6.7435    6.2442    0.0000 C   0  0
    6.0204    5.8295    0.0000 C   0  0
    5.2973    6.2442    0.0000 C   0  0
   15.1238    7.3749    0.0000 C   0  0
   14.4007    6.9617    0.0000 C   0  0
   13.6776    7.3749    0.0000 C   0  0
   12.9544    6.9617    0.0000 C   0  0
   12.2313    7.3749    0.0000 C   0  0
   11.5082    6.9617    0.0000 C   0  0
   10.7850    7.3749    0.0000 C   0  0
   10.0619    6.9617    0.0000 C   0  0
    9.3388    7.3749    0.0000 C   0  0
    8.6157    6.9617    0.0000 C   0  0
    7.8925    7.3749    0.0000 C   0  0
    7.1694    6.9617    0.0000 C   0  0
    6.4463    7.3749    0.0000 C   0  0
    5.7231    6.9617    0.0000 C   0  0
    5.0000    7.3749    0.0000 C   0  0
   19.2979   10.0323    0.0000 C   0  0
   18.5748    9.6181    0.0000 C   0  0
   17.8516   10.0323    0.0000 C   0  0
   17.1285    9.6181    0.0000 C   0  0
   16.4054   10.0323    0.0000 C   0  0
   15.6822    9.6181    0.0000 C   0  0
   14.9591   10.0323    0.0000 C   0  0
   14.2360   10.0323    0.0000 C   0  0
   13.5128    9.6181    0.0000 C   0  0
   12.7897   10.0323    0.0000 C   0  0
   12.0666   10.0323    0.0000 C   0  0
   11.3435    9.6181    0.0000 C   0  0
   10.6203   10.0323    0.0000 C   0  0
    9.8972    9.6181    0.0000 C   0  0
    9.1741   10.0323    0.0000 C   0  0
    8.4509    9.6181    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010189

> <Synonyms>
LMGL03010189

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010189

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22972

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4344    7.3748    0.0000 C   0  0
   18.7167    6.9617    0.0000 C   0  0  1  0  0  0
   17.9993    7.3748    0.0000 C   0  0
   17.2816    6.9617    0.0000 O   0  0
   16.5642    7.3748    0.0000 C   0  0
   16.5642    8.2041    0.0000 O   0  0
   18.3020    6.2442    0.0000 O   0  0
   17.5845    5.8295    0.0000 C   0  0
   17.5845    5.0000    0.0000 O   0  0
   16.8671    6.2442    0.0000 C   0  0
   15.8467    6.9617    0.0000 C   0  0
   19.4344    8.2034    0.0000 O   0  0
   20.0202    8.7893    0.0000 C   0  0
   20.0202    9.6179    0.0000 C   0  0
   20.7378    8.3750    0.0000 O   0  0
   16.1441    5.8295    0.0000 C   0  0
   15.4210    6.2442    0.0000 C   0  0
   14.6978    5.8295    0.0000 C   0  0
   13.9747    6.2442    0.0000 C   0  0
   13.2516    5.8295    0.0000 C   0  0
   12.5285    6.2442    0.0000 C   0  0
   11.8054    5.8295    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    6.2442    0.0000 C   0  0
    9.6360    5.8295    0.0000 C   0  0
    8.9129    6.2442    0.0000 C   0  0
    8.1898    5.8295    0.0000 C   0  0
    7.4666    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   15.1237    7.3748    0.0000 C   0  0
   14.4006    6.9617    0.0000 C   0  0
   13.6774    7.3748    0.0000 C   0  0
   12.9543    6.9617    0.0000 C   0  0
   12.2312    7.3748    0.0000 C   0  0
   11.5081    6.9617    0.0000 C   0  0
   10.7850    7.3748    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    6.9617    0.0000 C   0  0
    8.6156    7.3748    0.0000 C   0  0
    7.8925    6.9617    0.0000 C   0  0
    7.1694    7.3748    0.0000 C   0  0
    6.4462    6.9617    0.0000 C   0  0
    5.7231    7.3748    0.0000 C   0  0
    5.0000    6.9617    0.0000 C   0  0
   19.2977   10.0322    0.0000 C   0  0
   18.5746    9.6180    0.0000 C   0  0
   17.8514   10.0322    0.0000 C   0  0
   17.1283    9.6180    0.0000 C   0  0
   16.4052   10.0322    0.0000 C   0  0
   15.6821    9.6180    0.0000 C   0  0
   14.9590   10.0322    0.0000 C   0  0
   14.2358   10.0322    0.0000 C   0  0
   13.5127    9.6180    0.0000 C   0  0
   12.7896   10.0322    0.0000 C   0  0
   12.0665   10.0322    0.0000 C   0  0
   11.3434    9.6180    0.0000 C   0  0
   10.6202   10.0322    0.0000 C   0  0
    9.8971    9.6180    0.0000 C   0  0
    9.1740   10.0322    0.0000 C   0  0
    8.4509    9.6180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010190

> <Synonyms>
LMGL03010190

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010190

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22973

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4342    7.3748    0.0000 C   0  0
   18.7165    6.9616    0.0000 C   0  0  1  0  0  0
   17.9991    7.3748    0.0000 C   0  0
   17.2814    6.9616    0.0000 O   0  0
   16.5640    7.3748    0.0000 C   0  0
   16.5640    8.2041    0.0000 O   0  0
   18.3018    6.2441    0.0000 O   0  0
   17.5843    5.8295    0.0000 C   0  0
   17.5843    5.0000    0.0000 O   0  0
   16.8669    6.2441    0.0000 C   0  0
   15.8465    6.9616    0.0000 C   0  0
   19.4342    8.2034    0.0000 O   0  0
   20.0200    8.7893    0.0000 C   0  0
   20.0200    9.6179    0.0000 C   0  0
   20.7376    8.3749    0.0000 O   0  0
   16.1439    5.8295    0.0000 C   0  0
   15.4208    6.2441    0.0000 C   0  0
   14.6977    5.8295    0.0000 C   0  0
   13.9746    6.2441    0.0000 C   0  0
   13.2515    5.8295    0.0000 C   0  0
   12.5284    6.2441    0.0000 C   0  0
   11.8053    5.8295    0.0000 C   0  0
   11.0822    6.2441    0.0000 C   0  0
   10.3590    5.8295    0.0000 C   0  0
    9.6359    6.2441    0.0000 C   0  0
    8.9128    5.8295    0.0000 C   0  0
    8.1897    6.2441    0.0000 C   0  0
    7.4666    5.8295    0.0000 C   0  0
    6.7435    6.2441    0.0000 C   0  0
    6.0204    5.8295    0.0000 C   0  0
    5.2973    6.2441    0.0000 C   0  0
   15.1235    7.3748    0.0000 C   0  0
   14.4004    6.9616    0.0000 C   0  0
   13.6773    7.3748    0.0000 C   0  0
   12.9542    6.9616    0.0000 C   0  0
   12.2311    7.3748    0.0000 C   0  0
   11.5080    6.9616    0.0000 C   0  0
   10.7849    7.3748    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    6.9616    0.0000 C   0  0
    8.6155    7.3748    0.0000 C   0  0
    7.8924    7.3748    0.0000 C   0  0
    7.1693    6.9616    0.0000 C   0  0
    6.4462    7.3748    0.0000 C   0  0
    5.7231    6.9616    0.0000 C   0  0
    5.0000    7.3748    0.0000 C   0  0
   19.2975   10.0321    0.0000 C   0  0
   18.5744    9.6180    0.0000 C   0  0
   17.8513   10.0321    0.0000 C   0  0
   17.1281    9.6180    0.0000 C   0  0
   16.4050   10.0321    0.0000 C   0  0
   15.6819    9.6180    0.0000 C   0  0
   14.9588   10.0321    0.0000 C   0  0
   14.2357   10.0321    0.0000 C   0  0
   13.5126    9.6180    0.0000 C   0  0
   12.7895   10.0321    0.0000 C   0  0
   12.0664   10.0321    0.0000 C   0  0
   11.3433    9.6180    0.0000 C   0  0
   10.6202   10.0321    0.0000 C   0  0
    9.8971    9.6180    0.0000 C   0  0
    9.1739   10.0321    0.0000 C   0  0
    8.4508    9.6180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010191

> <Synonyms>
LMGL03010191

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010191

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22974

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.2018    7.3857    0.0000 C   0  0
   18.4808    6.9706    0.0000 C   0  0  1  0  0  0
   17.7601    7.3857    0.0000 C   0  0
   17.0392    6.9706    0.0000 O   0  0
   16.3185    7.3857    0.0000 C   0  0
   16.3185    8.2188    0.0000 O   0  0
   18.0642    6.2499    0.0000 O   0  0
   17.3434    5.8333    0.0000 C   0  0
   17.3434    5.0000    0.0000 O   0  0
   16.6228    6.2499    0.0000 C   0  0
   15.5977    6.9706    0.0000 C   0  0
   19.2018    8.2181    0.0000 O   0  0
   19.7903    8.8067    0.0000 C   0  0
   19.7903    9.6391    0.0000 C   0  0
   20.5112    8.3904    0.0000 O   0  0
   15.8964    5.8333    0.0000 C   0  0
   15.1700    6.2499    0.0000 C   0  0
   14.4436    5.8333    0.0000 C   0  0
   13.7171    6.2499    0.0000 C   0  0
   12.9907    5.8333    0.0000 C   0  0
   12.2643    6.2499    0.0000 C   0  0
   11.5379    5.8333    0.0000 C   0  0
   10.8114    5.8333    0.0000 C   0  0
   10.0850    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6321    5.8333    0.0000 C   0  0
    7.9057    6.2499    0.0000 C   0  0
    7.1793    5.8333    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   14.8714    7.3857    0.0000 C   0  0
   14.1449    6.9706    0.0000 C   0  0
   13.4185    7.3857    0.0000 C   0  0
   12.6921    6.9706    0.0000 C   0  0
   11.9656    7.3857    0.0000 C   0  0
   11.2392    6.9706    0.0000 C   0  0
   10.5128    7.3857    0.0000 C   0  0
    9.7864    6.9706    0.0000 C   0  0
    9.0599    7.3857    0.0000 C   0  0
    8.3335    6.9706    0.0000 C   0  0
    7.6071    7.3857    0.0000 C   0  0
    6.8806    6.9706    0.0000 C   0  0
    6.1542    7.3857    0.0000 C   0  0
    5.4278    6.9706    0.0000 C   0  0
   19.0645   10.0552    0.0000 C   0  0
   18.3380    9.6392    0.0000 C   0  0
   17.6116   10.0552    0.0000 C   0  0
   16.8852    9.6392    0.0000 C   0  0
   16.1588   10.0552    0.0000 C   0  0
   15.4323    9.6392    0.0000 C   0  0
   14.7059   10.0552    0.0000 C   0  0
   13.9795   10.0552    0.0000 C   0  0
   13.2530    9.6392    0.0000 C   0  0
   12.5266   10.0552    0.0000 C   0  0
   11.8002   10.0552    0.0000 C   0  0
   11.0738    9.6392    0.0000 C   0  0
   10.3473   10.0552    0.0000 C   0  0
    9.6209   10.0552    0.0000 C   0  0
    8.8945    9.6392    0.0000 C   0  0
    8.1680   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010192

> <Synonyms>
LMGL03010192

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010192

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22975

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.2016    7.3857    0.0000 C   0  0
   18.4806    6.9706    0.0000 C   0  0  1  0  0  0
   17.7599    7.3857    0.0000 C   0  0
   17.0390    6.9706    0.0000 O   0  0
   16.3183    7.3857    0.0000 C   0  0
   16.3183    8.2187    0.0000 O   0  0
   18.0640    6.2498    0.0000 O   0  0
   17.3433    5.8333    0.0000 C   0  0
   17.3433    5.0000    0.0000 O   0  0
   16.6226    6.2498    0.0000 C   0  0
   15.5975    6.9706    0.0000 C   0  0
   19.2016    8.2180    0.0000 O   0  0
   19.7901    8.8066    0.0000 C   0  0
   19.7901    9.6390    0.0000 C   0  0
   20.5109    8.3904    0.0000 O   0  0
   15.8963    5.8333    0.0000 C   0  0
   15.1699    6.2498    0.0000 C   0  0
   14.4434    5.8333    0.0000 C   0  0
   13.7170    6.2498    0.0000 C   0  0
   12.9906    5.8333    0.0000 C   0  0
   12.2642    6.2498    0.0000 C   0  0
   11.5378    5.8333    0.0000 C   0  0
   10.8113    5.8333    0.0000 C   0  0
   10.0849    6.2498    0.0000 C   0  0
    9.3585    5.8333    0.0000 C   0  0
    8.6321    5.8333    0.0000 C   0  0
    7.9057    6.2498    0.0000 C   0  0
    7.1793    5.8333    0.0000 C   0  0
    6.4528    6.2498    0.0000 C   0  0
    5.7264    5.8333    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
   14.8712    7.3857    0.0000 C   0  0
   14.1448    6.9706    0.0000 C   0  0
   13.4184    7.3857    0.0000 C   0  0
   12.6920    6.9706    0.0000 C   0  0
   11.9655    7.3857    0.0000 C   0  0
   11.2391    6.9706    0.0000 C   0  0
   10.5127    7.3857    0.0000 C   0  0
    9.7863    7.3857    0.0000 C   0  0
    9.0599    6.9706    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6070    6.9706    0.0000 C   0  0
    6.8806    7.3857    0.0000 C   0  0
    6.1542    6.9706    0.0000 C   0  0
    5.4278    7.3857    0.0000 C   0  0
   19.0643   10.0552    0.0000 C   0  0
   18.3378    9.6391    0.0000 C   0  0
   17.6114   10.0552    0.0000 C   0  0
   16.8850    9.6391    0.0000 C   0  0
   16.1586   10.0552    0.0000 C   0  0
   15.4322    9.6391    0.0000 C   0  0
   14.7058   10.0552    0.0000 C   0  0
   13.9793   10.0552    0.0000 C   0  0
   13.2529    9.6391    0.0000 C   0  0
   12.5265   10.0552    0.0000 C   0  0
   11.8001   10.0552    0.0000 C   0  0
   11.0737    9.6391    0.0000 C   0  0
   10.3472   10.0552    0.0000 C   0  0
    9.6208   10.0552    0.0000 C   0  0
    8.8944    9.6391    0.0000 C   0  0
    8.1680   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010193

> <Synonyms>
LMGL03010193

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010193

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22976

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4345    7.3749    0.0000 C   0  0
   18.7168    6.9617    0.0000 C   0  0  1  0  0  0
   17.9994    7.3749    0.0000 C   0  0
   17.2817    6.9617    0.0000 O   0  0
   16.5643    7.3749    0.0000 C   0  0
   16.5643    8.2042    0.0000 O   0  0
   18.3021    6.2442    0.0000 O   0  0
   17.5846    5.8295    0.0000 C   0  0
   17.5846    5.0000    0.0000 O   0  0
   16.8672    6.2442    0.0000 C   0  0
   15.8468    6.9617    0.0000 C   0  0
   19.4345    8.2035    0.0000 O   0  0
   20.0203    8.7894    0.0000 C   0  0
   20.0203    9.6180    0.0000 C   0  0
   20.7379    8.3750    0.0000 O   0  0
   16.1442    5.8295    0.0000 C   0  0
   15.4211    6.2442    0.0000 C   0  0
   14.6979    5.8295    0.0000 C   0  0
   13.9748    6.2442    0.0000 C   0  0
   13.2517    5.8295    0.0000 C   0  0
   12.5286    6.2442    0.0000 C   0  0
   11.8054    5.8295    0.0000 C   0  0
   11.0823    5.8295    0.0000 C   0  0
   10.3592    6.2442    0.0000 C   0  0
    9.6360    5.8295    0.0000 C   0  0
    8.9129    6.2442    0.0000 C   0  0
    8.1898    5.8295    0.0000 C   0  0
    7.4667    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   15.1238    7.3749    0.0000 C   0  0
   14.4006    6.9617    0.0000 C   0  0
   13.6775    7.3749    0.0000 C   0  0
   12.9544    6.9617    0.0000 C   0  0
   12.2313    7.3749    0.0000 C   0  0
   11.5081    6.9617    0.0000 C   0  0
   10.7850    7.3749    0.0000 C   0  0
   10.0619    6.9617    0.0000 C   0  0
    9.3388    7.3749    0.0000 C   0  0
    8.6156    6.9617    0.0000 C   0  0
    7.8925    7.3749    0.0000 C   0  0
    7.1694    6.9617    0.0000 C   0  0
    6.4463    7.3749    0.0000 C   0  0
    5.7231    6.9617    0.0000 C   0  0
    5.0000    7.3749    0.0000 C   0  0
   19.2978   10.0323    0.0000 C   0  0
   18.5747    9.6181    0.0000 C   0  0
   17.8516   10.0323    0.0000 C   0  0
   17.1284    9.6181    0.0000 C   0  0
   16.4053   10.0323    0.0000 C   0  0
   15.6822    9.6181    0.0000 C   0  0
   14.9591   10.0323    0.0000 C   0  0
   14.2359   10.0323    0.0000 C   0  0
   13.5128    9.6181    0.0000 C   0  0
   12.7897   10.0323    0.0000 C   0  0
   12.0666   10.0323    0.0000 C   0  0
   11.3434    9.6181    0.0000 C   0  0
   10.6203   10.0323    0.0000 C   0  0
    9.8972   10.0323    0.0000 C   0  0
    9.1740    9.6181    0.0000 C   0  0
    8.4509   10.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010194

> <Synonyms>
LMGL03010194

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010194

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22977

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4343    7.3748    0.0000 C   0  0
   18.7166    6.9617    0.0000 C   0  0  1  0  0  0
   17.9992    7.3748    0.0000 C   0  0
   17.2815    6.9617    0.0000 O   0  0
   16.5641    7.3748    0.0000 C   0  0
   16.5641    8.2041    0.0000 O   0  0
   18.3019    6.2442    0.0000 O   0  0
   17.5844    5.8295    0.0000 C   0  0
   17.5844    5.0000    0.0000 O   0  0
   16.8670    6.2442    0.0000 C   0  0
   15.8466    6.9617    0.0000 C   0  0
   19.4343    8.2034    0.0000 O   0  0
   20.0201    8.7893    0.0000 C   0  0
   20.0201    9.6179    0.0000 C   0  0
   20.7377    8.3749    0.0000 O   0  0
   16.1440    5.8295    0.0000 C   0  0
   15.4209    6.2442    0.0000 C   0  0
   14.6978    5.8295    0.0000 C   0  0
   13.9747    6.2442    0.0000 C   0  0
   13.2516    5.8295    0.0000 C   0  0
   12.5284    6.2442    0.0000 C   0  0
   11.8053    5.8295    0.0000 C   0  0
   11.0822    6.2442    0.0000 C   0  0
   10.3591    5.8295    0.0000 C   0  0
    9.6360    6.2442    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1897    6.2442    0.0000 C   0  0
    7.4666    5.8295    0.0000 C   0  0
    6.7435    6.2442    0.0000 C   0  0
    6.0204    5.8295    0.0000 C   0  0
    5.2973    6.2442    0.0000 C   0  0
   15.1236    7.3748    0.0000 C   0  0
   14.4005    6.9617    0.0000 C   0  0
   13.6774    7.3748    0.0000 C   0  0
   12.9543    6.9617    0.0000 C   0  0
   12.2312    7.3748    0.0000 C   0  0
   11.5080    6.9617    0.0000 C   0  0
   10.7849    7.3748    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    6.9617    0.0000 C   0  0
    8.6156    7.3748    0.0000 C   0  0
    7.8925    6.9617    0.0000 C   0  0
    7.1693    7.3748    0.0000 C   0  0
    6.4462    6.9617    0.0000 C   0  0
    5.7231    7.3748    0.0000 C   0  0
    5.0000    6.9617    0.0000 C   0  0
   19.2976   10.0322    0.0000 C   0  0
   18.5745    9.6180    0.0000 C   0  0
   17.8514   10.0322    0.0000 C   0  0
   17.1283    9.6180    0.0000 C   0  0
   16.4051   10.0322    0.0000 C   0  0
   15.6820    9.6180    0.0000 C   0  0
   14.9589   10.0322    0.0000 C   0  0
   14.2358   10.0322    0.0000 C   0  0
   13.5127    9.6180    0.0000 C   0  0
   12.7896   10.0322    0.0000 C   0  0
   12.0665   10.0322    0.0000 C   0  0
   11.3433    9.6180    0.0000 C   0  0
   10.6202   10.0322    0.0000 C   0  0
    9.8971   10.0322    0.0000 C   0  0
    9.1740    9.6180    0.0000 C   0  0
    8.4509   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010195

> <Synonyms>
LMGL03010195

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010195

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22978

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.5323    7.3910    0.0000 C   0  0
   18.8097    6.9750    0.0000 C   0  0  1  0  0  0
   18.0874    7.3910    0.0000 C   0  0
   17.3649    6.9750    0.0000 O   0  0
   16.6426    7.3910    0.0000 C   0  0
   16.6426    8.2259    0.0000 O   0  0
   18.3922    6.2526    0.0000 O   0  0
   17.6698    5.8351    0.0000 C   0  0
   17.6698    5.0000    0.0000 O   0  0
   16.9476    6.2526    0.0000 C   0  0
   15.9203    6.9750    0.0000 C   0  0
   19.5323    8.2251    0.0000 O   0  0
   20.1221    8.8150    0.0000 C   0  0
   20.1221    9.6492    0.0000 C   0  0
   20.8445    8.3978    0.0000 O   0  0
   16.2197    5.8351    0.0000 C   0  0
   15.4916    6.2526    0.0000 C   0  0
   14.7636    5.8351    0.0000 C   0  0
   14.0356    6.2526    0.0000 C   0  0
   13.3076    5.8351    0.0000 C   0  0
   12.5795    6.2526    0.0000 C   0  0
   11.8515    5.8351    0.0000 C   0  0
   11.1235    5.8351    0.0000 C   0  0
   10.3955    6.2526    0.0000 C   0  0
    9.6674    5.8351    0.0000 C   0  0
    8.9394    5.8351    0.0000 C   0  0
    8.2114    6.2526    0.0000 C   0  0
    7.4834    5.8351    0.0000 C   0  0
    6.7553    6.2526    0.0000 C   0  0
    6.0273    5.8351    0.0000 C   0  0
   15.1923    7.3910    0.0000 C   0  0
   14.4643    6.9750    0.0000 C   0  0
   13.7363    7.3910    0.0000 C   0  0
   13.0083    6.9750    0.0000 C   0  0
   12.2802    7.3910    0.0000 C   0  0
   11.5522    6.9750    0.0000 C   0  0
   10.8242    7.3910    0.0000 C   0  0
   10.0962    7.3910    0.0000 C   0  0
    9.3681    6.9750    0.0000 C   0  0
    8.6401    7.3910    0.0000 C   0  0
    7.9121    7.3910    0.0000 C   0  0
    7.1841    6.9750    0.0000 C   0  0
    6.4560    7.3910    0.0000 C   0  0
    5.7280    6.9750    0.0000 C   0  0
    5.0000    7.3910    0.0000 C   0  0
   19.3946   10.0663    0.0000 C   0  0
   18.6666    9.6493    0.0000 C   0  0
   17.9386   10.0663    0.0000 C   0  0
   17.2106    9.6493    0.0000 C   0  0
   16.4826   10.0663    0.0000 C   0  0
   15.7545    9.6493    0.0000 C   0  0
   15.0265   10.0663    0.0000 C   0  0
   14.2985   10.0663    0.0000 C   0  0
   13.5705    9.6493    0.0000 C   0  0
   12.8424   10.0663    0.0000 C   0  0
   12.1144   10.0663    0.0000 C   0  0
   11.3864    9.6493    0.0000 C   0  0
   10.6584   10.0663    0.0000 C   0  0
    9.9303   10.0663    0.0000 C   0  0
    9.2023    9.6493    0.0000 C   0  0
    8.4743   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010196

> <Synonyms>
LMGL03010196

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010196

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22979

> <Molecular_Formula>
C55H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.68939

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.0765    7.3647    0.0000 C   0  0
   18.3619    6.9533    0.0000 C   0  0  1  0  0  0
   17.6476    7.3647    0.0000 C   0  0
   16.9329    6.9533    0.0000 O   0  0
   16.2186    7.3647    0.0000 C   0  0
   16.2186    8.1904    0.0000 O   0  0
   17.9490    6.2388    0.0000 O   0  0
   17.2345    5.8259    0.0000 C   0  0
   17.2345    5.0000    0.0000 O   0  0
   16.5202    6.2388    0.0000 C   0  0
   15.5042    6.9533    0.0000 C   0  0
   19.0765    8.1897    0.0000 O   0  0
   19.6598    8.7731    0.0000 C   0  0
   19.6598    9.5981    0.0000 C   0  0
   20.3743    8.3605    0.0000 O   0  0
   15.8003    5.8259    0.0000 C   0  0
   15.0803    6.2388    0.0000 C   0  0
   14.3603    5.8259    0.0000 C   0  0
   13.6402    6.2388    0.0000 C   0  0
   12.9202    5.8259    0.0000 C   0  0
   12.2002    6.2388    0.0000 C   0  0
   11.4802    5.8259    0.0000 C   0  0
   10.7602    5.8259    0.0000 C   0  0
   10.0401    6.2388    0.0000 C   0  0
    9.3201    5.8259    0.0000 C   0  0
    8.6001    5.8259    0.0000 C   0  0
    7.8801    6.2388    0.0000 C   0  0
    7.1601    5.8259    0.0000 C   0  0
    6.4400    6.2388    0.0000 C   0  0
    5.7200    5.8259    0.0000 C   0  0
    5.0000    6.2388    0.0000 C   0  0
   14.7843    7.3647    0.0000 C   0  0
   14.0643    6.9533    0.0000 C   0  0
   13.3442    7.3647    0.0000 C   0  0
   12.6242    6.9533    0.0000 C   0  0
   11.9042    7.3647    0.0000 C   0  0
   11.1842    6.9533    0.0000 C   0  0
   10.4642    7.3647    0.0000 C   0  0
    9.7441    6.9533    0.0000 C   0  0
    9.0241    7.3647    0.0000 C   0  0
    8.3041    6.9533    0.0000 C   0  0
    7.5841    7.3647    0.0000 C   0  0
    6.8641    6.9533    0.0000 C   0  0
    6.1440    7.3647    0.0000 C   0  0
    5.4240    6.9533    0.0000 C   0  0
   18.9404   10.0106    0.0000 C   0  0
   18.2204    9.5982    0.0000 C   0  0
   17.5003   10.0106    0.0000 C   0  0
   16.7803    9.5982    0.0000 C   0  0
   16.0603   10.0106    0.0000 C   0  0
   15.3403    9.5982    0.0000 C   0  0
   14.6203   10.0106    0.0000 C   0  0
   13.9002    9.5982    0.0000 C   0  0
   13.1802   10.0106    0.0000 C   0  0
   12.4602    9.5982    0.0000 C   0  0
   11.7402   10.0106    0.0000 C   0  0
   11.0202    9.5982    0.0000 C   0  0
   10.3001   10.0106    0.0000 C   0  0
    9.5801    9.5982    0.0000 C   0  0
    8.8601   10.0106    0.0000 C   0  0
    8.1401    9.5982    0.0000 C   0  0
    7.4201   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010197

> <Synonyms>
LMGL03010197

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010197

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22980

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.0763    7.3646    0.0000 C   0  0
   18.3617    6.9532    0.0000 C   0  0  1  0  0  0
   17.6474    7.3646    0.0000 C   0  0
   16.9328    6.9532    0.0000 O   0  0
   16.2185    7.3646    0.0000 C   0  0
   16.2185    8.1903    0.0000 O   0  0
   17.9488    6.2388    0.0000 O   0  0
   17.2344    5.8259    0.0000 C   0  0
   17.2344    5.0000    0.0000 O   0  0
   16.5201    6.2388    0.0000 C   0  0
   15.5040    6.9532    0.0000 C   0  0
   19.0763    8.1896    0.0000 O   0  0
   19.6596    8.7731    0.0000 C   0  0
   19.6596    9.5981    0.0000 C   0  0
   20.3741    8.3604    0.0000 O   0  0
   15.8001    5.8259    0.0000 C   0  0
   15.0801    6.2388    0.0000 C   0  0
   14.3601    5.8259    0.0000 C   0  0
   13.6401    6.2388    0.0000 C   0  0
   12.9201    5.8259    0.0000 C   0  0
   12.2001    6.2388    0.0000 C   0  0
   11.4801    5.8259    0.0000 C   0  0
   10.7601    5.8259    0.0000 C   0  0
   10.0401    6.2388    0.0000 C   0  0
    9.3201    5.8259    0.0000 C   0  0
    8.6000    6.2388    0.0000 C   0  0
    7.8800    5.8259    0.0000 C   0  0
    7.1600    6.2388    0.0000 C   0  0
    6.4400    5.8259    0.0000 C   0  0
    5.7200    6.2388    0.0000 C   0  0
    5.0000    5.8259    0.0000 C   0  0
   14.7841    7.3646    0.0000 C   0  0
   14.0641    6.9532    0.0000 C   0  0
   13.3441    7.3646    0.0000 C   0  0
   12.6241    6.9532    0.0000 C   0  0
   11.9041    7.3646    0.0000 C   0  0
   11.1841    6.9532    0.0000 C   0  0
   10.4641    7.3646    0.0000 C   0  0
    9.7441    7.3646    0.0000 C   0  0
    9.0241    6.9532    0.0000 C   0  0
    8.3040    7.3646    0.0000 C   0  0
    7.5840    6.9532    0.0000 C   0  0
    6.8640    7.3646    0.0000 C   0  0
    6.1440    6.9532    0.0000 C   0  0
    5.4240    7.3646    0.0000 C   0  0
   18.9402   10.0106    0.0000 C   0  0
   18.2202    9.5982    0.0000 C   0  0
   17.5002   10.0106    0.0000 C   0  0
   16.7802    9.5982    0.0000 C   0  0
   16.0601   10.0106    0.0000 C   0  0
   15.3401    9.5982    0.0000 C   0  0
   14.6201   10.0106    0.0000 C   0  0
   13.9001    9.5982    0.0000 C   0  0
   13.1801   10.0106    0.0000 C   0  0
   12.4601    9.5982    0.0000 C   0  0
   11.7401   10.0106    0.0000 C   0  0
   11.0201    9.5982    0.0000 C   0  0
   10.3001   10.0106    0.0000 C   0  0
    9.5801    9.5982    0.0000 C   0  0
    8.8601   10.0106    0.0000 C   0  0
    8.1400    9.5982    0.0000 C   0  0
    7.4200   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010198

> <Synonyms>
LMGL03010198

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010198

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
22981

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3108    7.3545    0.0000 C   0  0
   18.5992    6.9449    0.0000 C   0  0  1  0  0  0
   17.8880    7.3545    0.0000 C   0  0
   17.1764    6.9449    0.0000 O   0  0
   16.4652    7.3545    0.0000 C   0  0
   16.4652    8.1767    0.0000 O   0  0
   18.1881    6.2335    0.0000 O   0  0
   17.4767    5.8224    0.0000 C   0  0
   17.4767    5.0000    0.0000 O   0  0
   16.7655    6.2335    0.0000 C   0  0
   15.7538    6.9449    0.0000 C   0  0
   19.3108    8.1760    0.0000 O   0  0
   19.8916    8.7569    0.0000 C   0  0
   19.8916    9.5784    0.0000 C   0  0
   20.6030    8.3461    0.0000 O   0  0
   16.0486    5.8224    0.0000 C   0  0
   15.3317    6.2335    0.0000 C   0  0
   14.6148    5.8224    0.0000 C   0  0
   13.8979    6.2335    0.0000 C   0  0
   13.1809    5.8224    0.0000 C   0  0
   12.4640    6.2335    0.0000 C   0  0
   11.7471    5.8224    0.0000 C   0  0
   11.0302    6.2335    0.0000 C   0  0
   10.3132    5.8224    0.0000 C   0  0
    9.5963    6.2335    0.0000 C   0  0
    8.8794    5.8224    0.0000 C   0  0
    8.1624    6.2335    0.0000 C   0  0
    7.4455    5.8224    0.0000 C   0  0
    6.7286    6.2335    0.0000 C   0  0
    6.0117    5.8224    0.0000 C   0  0
    5.2947    6.2335    0.0000 C   0  0
   15.0370    7.3545    0.0000 C   0  0
   14.3200    6.9449    0.0000 C   0  0
   13.6031    7.3545    0.0000 C   0  0
   12.8862    6.9449    0.0000 C   0  0
   12.1693    7.3545    0.0000 C   0  0
   11.4523    6.9449    0.0000 C   0  0
   10.7354    7.3545    0.0000 C   0  0
   10.0185    6.9449    0.0000 C   0  0
    9.3016    7.3545    0.0000 C   0  0
    8.5846    6.9449    0.0000 C   0  0
    7.8677    7.3545    0.0000 C   0  0
    7.1508    6.9449    0.0000 C   0  0
    6.4339    7.3545    0.0000 C   0  0
    5.7169    6.9449    0.0000 C   0  0
    5.0000    7.3545    0.0000 C   0  0
   19.1752    9.9891    0.0000 C   0  0
   18.4583    9.5785    0.0000 C   0  0
   17.7414    9.9891    0.0000 C   0  0
   17.0245    9.5785    0.0000 C   0  0
   16.3075    9.9891    0.0000 C   0  0
   15.5906    9.5785    0.0000 C   0  0
   14.8737    9.9891    0.0000 C   0  0
   14.1567    9.5785    0.0000 C   0  0
   13.4398    9.9891    0.0000 C   0  0
   12.7229    9.5785    0.0000 C   0  0
   12.0060    9.9891    0.0000 C   0  0
   11.2890    9.5785    0.0000 C   0  0
   10.5721    9.9891    0.0000 C   0  0
    9.8552    9.5785    0.0000 C   0  0
    9.1383    9.9891    0.0000 C   0  0
    8.4213    9.5785    0.0000 C   0  0
    7.7044    9.9891    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010199

> <Synonyms>
LMGL03010199

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010199

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
22982

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4035    7.3698    0.0000 C   0  0
   18.6873    6.9575    0.0000 C   0  0  1  0  0  0
   17.9715    7.3698    0.0000 C   0  0
   17.2553    6.9575    0.0000 O   0  0
   16.5394    7.3698    0.0000 C   0  0
   16.5394    8.1973    0.0000 O   0  0
   18.2735    6.2415    0.0000 O   0  0
   17.5576    5.8277    0.0000 C   0  0
   17.5576    5.0000    0.0000 O   0  0
   16.8417    6.2415    0.0000 C   0  0
   15.8235    6.9575    0.0000 C   0  0
   19.4035    8.1966    0.0000 O   0  0
   19.9880    8.7812    0.0000 C   0  0
   19.9880    9.6080    0.0000 C   0  0
   20.7041    8.3677    0.0000 O   0  0
   16.1202    5.8277    0.0000 C   0  0
   15.3987    6.2415    0.0000 C   0  0
   14.6771    5.8277    0.0000 C   0  0
   13.9555    6.2415    0.0000 C   0  0
   13.2339    5.8277    0.0000 C   0  0
   12.5124    6.2415    0.0000 C   0  0
   11.7908    5.8277    0.0000 C   0  0
   11.0692    5.8277    0.0000 C   0  0
   10.3476    6.2415    0.0000 C   0  0
    9.6261    5.8277    0.0000 C   0  0
    8.9045    5.8277    0.0000 C   0  0
    8.1829    6.2415    0.0000 C   0  0
    7.4614    5.8277    0.0000 C   0  0
    6.7398    6.2415    0.0000 C   0  0
    6.0182    5.8277    0.0000 C   0  0
   15.1020    7.3698    0.0000 C   0  0
   14.3804    6.9575    0.0000 C   0  0
   13.6589    7.3698    0.0000 C   0  0
   12.9373    6.9575    0.0000 C   0  0
   12.2157    7.3698    0.0000 C   0  0
   11.4941    6.9575    0.0000 C   0  0
   10.7726    7.3698    0.0000 C   0  0
   10.0510    7.3698    0.0000 C   0  0
    9.3294    6.9575    0.0000 C   0  0
    8.6079    7.3698    0.0000 C   0  0
    7.8863    6.9575    0.0000 C   0  0
    7.1647    7.3698    0.0000 C   0  0
    6.4431    6.9575    0.0000 C   0  0
    5.7216    7.3698    0.0000 C   0  0
    5.0000    6.9575    0.0000 C   0  0
   19.2671   10.0214    0.0000 C   0  0
   18.5455    9.6081    0.0000 C   0  0
   17.8239   10.0214    0.0000 C   0  0
   17.1024    9.6081    0.0000 C   0  0
   16.3808   10.0214    0.0000 C   0  0
   15.6592    9.6081    0.0000 C   0  0
   14.9376   10.0214    0.0000 C   0  0
   14.2161    9.6081    0.0000 C   0  0
   13.4945   10.0214    0.0000 C   0  0
   12.7729    9.6081    0.0000 C   0  0
   12.0514   10.0214    0.0000 C   0  0
   11.3298    9.6081    0.0000 C   0  0
   10.6082   10.0214    0.0000 C   0  0
    9.8866    9.6081    0.0000 C   0  0
    9.1651   10.0214    0.0000 C   0  0
    8.4435    9.6081    0.0000 C   0  0
    7.7219   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010200

> <Synonyms>
LMGL03010200

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010200

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22983

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3714    7.3645    0.0000 C   0  0
   18.6568    6.9531    0.0000 C   0  0  1  0  0  0
   17.9426    7.3645    0.0000 C   0  0
   17.2280    6.9531    0.0000 O   0  0
   16.5137    7.3645    0.0000 C   0  0
   16.5137    8.1901    0.0000 O   0  0
   18.2439    6.2387    0.0000 O   0  0
   17.5296    5.8259    0.0000 C   0  0
   17.5296    5.0000    0.0000 O   0  0
   16.8153    6.2387    0.0000 C   0  0
   15.7994    6.9531    0.0000 C   0  0
   19.3714    8.1894    0.0000 O   0  0
   19.9547    8.7728    0.0000 C   0  0
   19.9547    9.5978    0.0000 C   0  0
   20.6691    8.3602    0.0000 O   0  0
   16.0955    5.8259    0.0000 C   0  0
   15.3755    6.2387    0.0000 C   0  0
   14.6555    5.8259    0.0000 C   0  0
   13.9356    6.2387    0.0000 C   0  0
   13.2156    5.8259    0.0000 C   0  0
   12.4956    6.2387    0.0000 C   0  0
   11.7757    5.8259    0.0000 C   0  0
   11.0557    5.8259    0.0000 C   0  0
   10.3357    6.2387    0.0000 C   0  0
    9.6158    5.8259    0.0000 C   0  0
    8.8958    5.8259    0.0000 C   0  0
    8.1758    6.2387    0.0000 C   0  0
    7.4559    5.8259    0.0000 C   0  0
    6.7359    6.2387    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
   15.0795    7.3645    0.0000 C   0  0
   14.3595    6.9531    0.0000 C   0  0
   13.6396    7.3645    0.0000 C   0  0
   12.9196    6.9531    0.0000 C   0  0
   12.1996    7.3645    0.0000 C   0  0
   11.4797    6.9531    0.0000 C   0  0
   10.7597    7.3645    0.0000 C   0  0
   10.0398    6.9531    0.0000 C   0  0
    9.3198    7.3645    0.0000 C   0  0
    8.5998    6.9531    0.0000 C   0  0
    7.8799    7.3645    0.0000 C   0  0
    7.1599    6.9531    0.0000 C   0  0
    6.4399    7.3645    0.0000 C   0  0
    5.7200    6.9531    0.0000 C   0  0
    5.0000    7.3645    0.0000 C   0  0
   19.2353   10.0103    0.0000 C   0  0
   18.5153    9.5979    0.0000 C   0  0
   17.7954   10.0103    0.0000 C   0  0
   17.0754    9.5979    0.0000 C   0  0
   16.3554   10.0103    0.0000 C   0  0
   15.6355    9.5979    0.0000 C   0  0
   14.9155   10.0103    0.0000 C   0  0
   14.1955    9.5979    0.0000 C   0  0
   13.4756   10.0103    0.0000 C   0  0
   12.7556    9.5979    0.0000 C   0  0
   12.0357   10.0103    0.0000 C   0  0
   11.3157    9.5979    0.0000 C   0  0
   10.5957   10.0103    0.0000 C   0  0
    9.8758    9.5979    0.0000 C   0  0
    9.1558   10.0103    0.0000 C   0  0
    8.4358    9.5979    0.0000 C   0  0
    7.7159   10.0103    0.0000 C   0  0
    6.9959    9.5979    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010203

> <Synonyms>
LMGL03010203

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010203

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22984

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3712    7.3644    0.0000 C   0  0
   18.6566    6.9531    0.0000 C   0  0  1  0  0  0
   17.9424    7.3644    0.0000 C   0  0
   17.2278    6.9531    0.0000 O   0  0
   16.5136    7.3644    0.0000 C   0  0
   16.5136    8.1901    0.0000 O   0  0
   18.2438    6.2387    0.0000 O   0  0
   17.5294    5.8258    0.0000 C   0  0
   17.5294    5.0000    0.0000 O   0  0
   16.8151    6.2387    0.0000 C   0  0
   15.7992    6.9531    0.0000 C   0  0
   19.3712    8.1894    0.0000 O   0  0
   19.9544    8.7728    0.0000 C   0  0
   19.9544    9.5977    0.0000 C   0  0
   20.6689    8.3602    0.0000 O   0  0
   16.0953    5.8258    0.0000 C   0  0
   15.3753    6.2387    0.0000 C   0  0
   14.6554    5.8258    0.0000 C   0  0
   13.9354    6.2387    0.0000 C   0  0
   13.2155    5.8258    0.0000 C   0  0
   12.4955    6.2387    0.0000 C   0  0
   11.7756    5.8258    0.0000 C   0  0
   11.0556    5.8258    0.0000 C   0  0
   10.3357    6.2387    0.0000 C   0  0
    9.6157    5.8258    0.0000 C   0  0
    8.8958    6.2387    0.0000 C   0  0
    8.1758    5.8258    0.0000 C   0  0
    7.4558    6.2387    0.0000 C   0  0
    6.7359    5.8258    0.0000 C   0  0
    6.0159    6.2387    0.0000 C   0  0
   15.0794    7.3644    0.0000 C   0  0
   14.3594    6.9531    0.0000 C   0  0
   13.6394    7.3644    0.0000 C   0  0
   12.9195    6.9531    0.0000 C   0  0
   12.1995    7.3644    0.0000 C   0  0
   11.4796    6.9531    0.0000 C   0  0
   10.7596    7.3644    0.0000 C   0  0
   10.0397    7.3644    0.0000 C   0  0
    9.3197    6.9531    0.0000 C   0  0
    8.5998    7.3644    0.0000 C   0  0
    7.8798    6.9531    0.0000 C   0  0
    7.1599    7.3644    0.0000 C   0  0
    6.4399    6.9531    0.0000 C   0  0
    5.7200    7.3644    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
   19.2351   10.0102    0.0000 C   0  0
   18.5151    9.5978    0.0000 C   0  0
   17.7952   10.0102    0.0000 C   0  0
   17.0752    9.5978    0.0000 C   0  0
   16.3553   10.0102    0.0000 C   0  0
   15.6353    9.5978    0.0000 C   0  0
   14.9154   10.0102    0.0000 C   0  0
   14.1954    9.5978    0.0000 C   0  0
   13.4755   10.0102    0.0000 C   0  0
   12.7555    9.5978    0.0000 C   0  0
   12.0356   10.0102    0.0000 C   0  0
   11.3156    9.5978    0.0000 C   0  0
   10.5956   10.0102    0.0000 C   0  0
    9.8757    9.5978    0.0000 C   0  0
    9.1557   10.0102    0.0000 C   0  0
    8.4358    9.5978    0.0000 C   0  0
    7.7158   10.0102    0.0000 C   0  0
    6.9959    9.5978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010204

> <Synonyms>
LMGL03010204

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010204

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22985

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7113    7.3748    0.0000 C   0  0
   17.9936    6.9617    0.0000 C   0  0  1  0  0  0
   17.2762    7.3748    0.0000 C   0  0
   16.5585    6.9617    0.0000 O   0  0
   15.8411    7.3748    0.0000 C   0  0
   15.8411    8.2041    0.0000 O   0  0
   17.5789    6.2442    0.0000 O   0  0
   16.8614    5.8295    0.0000 C   0  0
   16.8614    5.0000    0.0000 O   0  0
   16.1440    6.2442    0.0000 C   0  0
   15.1236    6.9617    0.0000 C   0  0
   18.7113    8.2034    0.0000 O   0  0
   19.2971    8.7893    0.0000 C   0  0
   19.2971    9.6179    0.0000 C   0  0
   20.0147    8.3750    0.0000 O   0  0
   15.4210    5.8295    0.0000 C   0  0
   14.6978    6.2442    0.0000 C   0  0
   13.9747    5.8295    0.0000 C   0  0
   13.2516    6.2442    0.0000 C   0  0
   12.5285    5.8295    0.0000 C   0  0
   11.8054    6.2442    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    5.8295    0.0000 C   0  0
    9.6360    6.2442    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1898    5.8295    0.0000 C   0  0
    7.4666    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   14.4006    7.3748    0.0000 C   0  0
   13.6774    6.9617    0.0000 C   0  0
   12.9543    7.3748    0.0000 C   0  0
   12.2312    6.9617    0.0000 C   0  0
   11.5081    7.3748    0.0000 C   0  0
   10.7850    6.9617    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    7.3748    0.0000 C   0  0
    8.6156    6.9617    0.0000 C   0  0
    7.8925    7.3748    0.0000 C   0  0
    7.1694    6.9617    0.0000 C   0  0
    6.4462    7.3748    0.0000 C   0  0
    5.7231    6.9617    0.0000 C   0  0
    5.0000    7.3748    0.0000 C   0  0
   18.5746   10.0322    0.0000 C   0  0
   17.8514    9.6180    0.0000 C   0  0
   17.1283   10.0322    0.0000 C   0  0
   16.4052    9.6180    0.0000 C   0  0
   15.6821   10.0322    0.0000 C   0  0
   14.9590    9.6180    0.0000 C   0  0
   14.2358   10.0322    0.0000 C   0  0
   13.5127    9.6180    0.0000 C   0  0
   12.7896   10.0322    0.0000 C   0  0
   12.0665   10.0322    0.0000 C   0  0
   11.3434    9.6180    0.0000 C   0  0
   10.6202   10.0322    0.0000 C   0  0
    9.8971    9.6180    0.0000 C   0  0
    9.1740   10.0322    0.0000 C   0  0
    8.4509    9.6180    0.0000 C   0  0
    7.7278   10.0322    0.0000 C   0  0
    7.0046    9.6180    0.0000 C   0  0
    6.2815   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010206

> <Synonyms>
LMGL03010206

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010206

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22986

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3713    7.3645    0.0000 C   0  0
   18.6568    6.9531    0.0000 C   0  0  1  0  0  0
   17.9425    7.3645    0.0000 C   0  0
   17.2279    6.9531    0.0000 O   0  0
   16.5137    7.3645    0.0000 C   0  0
   16.5137    8.1901    0.0000 O   0  0
   18.2439    6.2387    0.0000 O   0  0
   17.5295    5.8259    0.0000 C   0  0
   17.5295    5.0000    0.0000 O   0  0
   16.8153    6.2387    0.0000 C   0  0
   15.7993    6.9531    0.0000 C   0  0
   19.3713    8.1894    0.0000 O   0  0
   19.9546    8.7728    0.0000 C   0  0
   19.9546    9.5978    0.0000 C   0  0
   20.6691    8.3602    0.0000 O   0  0
   16.0954    5.8259    0.0000 C   0  0
   15.3754    6.2387    0.0000 C   0  0
   14.6555    5.8259    0.0000 C   0  0
   13.9355    6.2387    0.0000 C   0  0
   13.2156    5.8259    0.0000 C   0  0
   12.4956    6.2387    0.0000 C   0  0
   11.7756    5.8259    0.0000 C   0  0
   11.0557    5.8259    0.0000 C   0  0
   10.3357    6.2387    0.0000 C   0  0
    9.6158    5.8259    0.0000 C   0  0
    8.8958    6.2387    0.0000 C   0  0
    8.1758    5.8259    0.0000 C   0  0
    7.4559    6.2387    0.0000 C   0  0
    6.7359    5.8259    0.0000 C   0  0
    6.0159    6.2387    0.0000 C   0  0
   15.0795    7.3645    0.0000 C   0  0
   14.3595    6.9531    0.0000 C   0  0
   13.6395    7.3645    0.0000 C   0  0
   12.9196    6.9531    0.0000 C   0  0
   12.1996    7.3645    0.0000 C   0  0
   11.4796    6.9531    0.0000 C   0  0
   10.7597    7.3645    0.0000 C   0  0
   10.0397    6.9531    0.0000 C   0  0
    9.3198    7.3645    0.0000 C   0  0
    8.5998    6.9531    0.0000 C   0  0
    7.8798    7.3645    0.0000 C   0  0
    7.1599    6.9531    0.0000 C   0  0
    6.4399    7.3645    0.0000 C   0  0
    5.7200    6.9531    0.0000 C   0  0
    5.0000    7.3645    0.0000 C   0  0
   19.2352   10.0102    0.0000 C   0  0
   18.5153    9.5979    0.0000 C   0  0
   17.7953   10.0102    0.0000 C   0  0
   17.0753    9.5979    0.0000 C   0  0
   16.3554   10.0102    0.0000 C   0  0
   15.6354    9.5979    0.0000 C   0  0
   14.9155   10.0102    0.0000 C   0  0
   14.1955    9.5979    0.0000 C   0  0
   13.4755   10.0102    0.0000 C   0  0
   12.7556   10.0102    0.0000 C   0  0
   12.0356    9.5979    0.0000 C   0  0
   11.3157   10.0102    0.0000 C   0  0
   10.5957    9.5979    0.0000 C   0  0
    9.8757   10.0102    0.0000 C   0  0
    9.1558    9.5979    0.0000 C   0  0
    8.4358   10.0102    0.0000 C   0  0
    7.7159    9.5979    0.0000 C   0  0
    6.9959   10.0102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010207

> <Synonyms>
LMGL03010207

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010207

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22987

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7114    7.3749    0.0000 C   0  0
   17.9937    6.9617    0.0000 C   0  0  1  0  0  0
   17.2763    7.3749    0.0000 C   0  0
   16.5586    6.9617    0.0000 O   0  0
   15.8412    7.3749    0.0000 C   0  0
   15.8412    8.2042    0.0000 O   0  0
   17.5790    6.2442    0.0000 O   0  0
   16.8615    5.8295    0.0000 C   0  0
   16.8615    5.0000    0.0000 O   0  0
   16.1441    6.2442    0.0000 C   0  0
   15.1237    6.9617    0.0000 C   0  0
   18.7114    8.2035    0.0000 O   0  0
   19.2972    8.7894    0.0000 C   0  0
   19.2972    9.6180    0.0000 C   0  0
   20.0148    8.3750    0.0000 O   0  0
   15.4211    5.8295    0.0000 C   0  0
   14.6979    6.2442    0.0000 C   0  0
   13.9748    5.8295    0.0000 C   0  0
   13.2517    6.2442    0.0000 C   0  0
   12.5286    5.8295    0.0000 C   0  0
   11.8054    6.2442    0.0000 C   0  0
   11.0823    5.8295    0.0000 C   0  0
   10.3592    5.8295    0.0000 C   0  0
    9.6360    6.2442    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1898    5.8295    0.0000 C   0  0
    7.4667    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   14.4006    7.3749    0.0000 C   0  0
   13.6775    6.9617    0.0000 C   0  0
   12.9544    7.3749    0.0000 C   0  0
   12.2313    6.9617    0.0000 C   0  0
   11.5081    7.3749    0.0000 C   0  0
   10.7850    6.9617    0.0000 C   0  0
   10.0619    7.3749    0.0000 C   0  0
    9.3388    6.9617    0.0000 C   0  0
    8.6156    7.3749    0.0000 C   0  0
    7.8925    6.9617    0.0000 C   0  0
    7.1694    7.3749    0.0000 C   0  0
    6.4463    6.9617    0.0000 C   0  0
    5.7231    7.3749    0.0000 C   0  0
    5.0000    6.9617    0.0000 C   0  0
   18.5747   10.0323    0.0000 C   0  0
   17.8516    9.6181    0.0000 C   0  0
   17.1284   10.0323    0.0000 C   0  0
   16.4053    9.6181    0.0000 C   0  0
   15.6822   10.0323    0.0000 C   0  0
   14.9591    9.6181    0.0000 C   0  0
   14.2359   10.0323    0.0000 C   0  0
   13.5128    9.6181    0.0000 C   0  0
   12.7897   10.0323    0.0000 C   0  0
   12.0666   10.0323    0.0000 C   0  0
   11.3434    9.6181    0.0000 C   0  0
   10.6203   10.0323    0.0000 C   0  0
    9.8972   10.0323    0.0000 C   0  0
    9.1740    9.6181    0.0000 C   0  0
    8.4509   10.0323    0.0000 C   0  0
    7.7278    9.6181    0.0000 C   0  0
    7.0047   10.0323    0.0000 C   0  0
    6.2815    9.6181    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010208

> <Synonyms>
LMGL03010208

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010208

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
22988

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7112    7.3748    0.0000 C   0  0
   17.9935    6.9617    0.0000 C   0  0  1  0  0  0
   17.2761    7.3748    0.0000 C   0  0
   16.5584    6.9617    0.0000 O   0  0
   15.8410    7.3748    0.0000 C   0  0
   15.8410    8.2041    0.0000 O   0  0
   17.5788    6.2442    0.0000 O   0  0
   16.8613    5.8295    0.0000 C   0  0
   16.8613    5.0000    0.0000 O   0  0
   16.1439    6.2442    0.0000 C   0  0
   15.1235    6.9617    0.0000 C   0  0
   18.7112    8.2034    0.0000 O   0  0
   19.2970    8.7893    0.0000 C   0  0
   19.2970    9.6179    0.0000 C   0  0
   20.0146    8.3749    0.0000 O   0  0
   15.4209    5.8295    0.0000 C   0  0
   14.6978    6.2442    0.0000 C   0  0
   13.9747    5.8295    0.0000 C   0  0
   13.2516    6.2442    0.0000 C   0  0
   12.5284    5.8295    0.0000 C   0  0
   11.8053    6.2442    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    5.8295    0.0000 C   0  0
    9.6360    6.2442    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1897    6.2442    0.0000 C   0  0
    7.4666    5.8295    0.0000 C   0  0
    6.7435    6.2442    0.0000 C   0  0
    6.0204    5.8295    0.0000 C   0  0
    5.2973    6.2442    0.0000 C   0  0
   14.4005    7.3748    0.0000 C   0  0
   13.6774    6.9617    0.0000 C   0  0
   12.9543    7.3748    0.0000 C   0  0
   12.2312    6.9617    0.0000 C   0  0
   11.5080    7.3748    0.0000 C   0  0
   10.7849    6.9617    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    7.3748    0.0000 C   0  0
    8.6156    6.9617    0.0000 C   0  0
    7.8925    7.3748    0.0000 C   0  0
    7.1693    6.9617    0.0000 C   0  0
    6.4462    7.3748    0.0000 C   0  0
    5.7231    6.9617    0.0000 C   0  0
    5.0000    7.3748    0.0000 C   0  0
   18.5745   10.0322    0.0000 C   0  0
   17.8514    9.6180    0.0000 C   0  0
   17.1283   10.0322    0.0000 C   0  0
   16.4051    9.6180    0.0000 C   0  0
   15.6820   10.0322    0.0000 C   0  0
   14.9589    9.6180    0.0000 C   0  0
   14.2358   10.0322    0.0000 C   0  0
   13.5127    9.6180    0.0000 C   0  0
   12.7896   10.0322    0.0000 C   0  0
   12.0665   10.0322    0.0000 C   0  0
   11.3433    9.6180    0.0000 C   0  0
   10.6202   10.0322    0.0000 C   0  0
    9.8971   10.0322    0.0000 C   0  0
    9.1740    9.6180    0.0000 C   0  0
    8.4509   10.0322    0.0000 C   0  0
    7.7278    9.6180    0.0000 C   0  0
    7.0046   10.0322    0.0000 C   0  0
    6.2815    9.6180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010209

> <Synonyms>
LMGL03010209

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010209

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22989

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3713    7.3645    0.0000 C   0  0
   18.6567    6.9531    0.0000 C   0  0  1  0  0  0
   17.9424    7.3645    0.0000 C   0  0
   17.2279    6.9531    0.0000 O   0  0
   16.5136    7.3645    0.0000 C   0  0
   16.5136    8.1901    0.0000 O   0  0
   18.2438    6.2387    0.0000 O   0  0
   17.5295    5.8259    0.0000 C   0  0
   17.5295    5.0000    0.0000 O   0  0
   16.8152    6.2387    0.0000 C   0  0
   15.7993    6.9531    0.0000 C   0  0
   19.3713    8.1894    0.0000 O   0  0
   19.9545    8.7728    0.0000 C   0  0
   19.9545    9.5977    0.0000 C   0  0
   20.6690    8.3602    0.0000 O   0  0
   16.0953    5.8259    0.0000 C   0  0
   15.3754    6.2387    0.0000 C   0  0
   14.6554    5.8259    0.0000 C   0  0
   13.9355    6.2387    0.0000 C   0  0
   13.2155    5.8259    0.0000 C   0  0
   12.4956    6.2387    0.0000 C   0  0
   11.7756    5.8259    0.0000 C   0  0
   11.0556    6.2387    0.0000 C   0  0
   10.3357    5.8259    0.0000 C   0  0
    9.6157    6.2387    0.0000 C   0  0
    8.8958    5.8259    0.0000 C   0  0
    8.1758    6.2387    0.0000 C   0  0
    7.4559    5.8259    0.0000 C   0  0
    6.7359    6.2387    0.0000 C   0  0
    6.0159    5.8259    0.0000 C   0  0
   15.0794    7.3645    0.0000 C   0  0
   14.3594    6.9531    0.0000 C   0  0
   13.6395    7.3645    0.0000 C   0  0
   12.9195    6.9531    0.0000 C   0  0
   12.1996    7.3645    0.0000 C   0  0
   11.4796    6.9531    0.0000 C   0  0
   10.7597    7.3645    0.0000 C   0  0
   10.0397    6.9531    0.0000 C   0  0
    9.3197    7.3645    0.0000 C   0  0
    8.5998    6.9531    0.0000 C   0  0
    7.8798    7.3645    0.0000 C   0  0
    7.1599    6.9531    0.0000 C   0  0
    6.4399    7.3645    0.0000 C   0  0
    5.7200    6.9531    0.0000 C   0  0
    5.0000    7.3645    0.0000 C   0  0
   19.2352   10.0102    0.0000 C   0  0
   18.5152    9.5978    0.0000 C   0  0
   17.7952   10.0102    0.0000 C   0  0
   17.0753    9.5978    0.0000 C   0  0
   16.3553   10.0102    0.0000 C   0  0
   15.6354    9.5978    0.0000 C   0  0
   14.9154   10.0102    0.0000 C   0  0
   14.1955    9.5978    0.0000 C   0  0
   13.4755   10.0102    0.0000 C   0  0
   12.7555   10.0102    0.0000 C   0  0
   12.0356    9.5978    0.0000 C   0  0
   11.3156   10.0102    0.0000 C   0  0
   10.5957   10.0102    0.0000 C   0  0
    9.8757    9.5978    0.0000 C   0  0
    9.1558   10.0102    0.0000 C   0  0
    8.4358    9.5978    0.0000 C   0  0
    7.7158   10.0102    0.0000 C   0  0
    6.9959    9.5978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010210

> <Synonyms>
LMGL03010210

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010210

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
22990

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7113    7.3749    0.0000 C   0  0
   17.9936    6.9617    0.0000 C   0  0  1  0  0  0
   17.2762    7.3749    0.0000 C   0  0
   16.5585    6.9617    0.0000 O   0  0
   15.8411    7.3749    0.0000 C   0  0
   15.8411    8.2041    0.0000 O   0  0
   17.5789    6.2442    0.0000 O   0  0
   16.8614    5.8295    0.0000 C   0  0
   16.8614    5.0000    0.0000 O   0  0
   16.1440    6.2442    0.0000 C   0  0
   15.1236    6.9617    0.0000 C   0  0
   18.7113    8.2034    0.0000 O   0  0
   19.2971    8.7894    0.0000 C   0  0
   19.2971    9.6179    0.0000 C   0  0
   20.0147    8.3750    0.0000 O   0  0
   15.4210    5.8295    0.0000 C   0  0
   14.6979    6.2442    0.0000 C   0  0
   13.9748    5.8295    0.0000 C   0  0
   13.2516    6.2442    0.0000 C   0  0
   12.5285    5.8295    0.0000 C   0  0
   11.8054    6.2442    0.0000 C   0  0
   11.0823    5.8295    0.0000 C   0  0
   10.3591    5.8295    0.0000 C   0  0
    9.6360    6.2442    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1898    6.2442    0.0000 C   0  0
    7.4667    5.8295    0.0000 C   0  0
    6.7435    6.2442    0.0000 C   0  0
    6.0204    5.8295    0.0000 C   0  0
    5.2973    6.2442    0.0000 C   0  0
   14.4006    7.3749    0.0000 C   0  0
   13.6775    6.9617    0.0000 C   0  0
   12.9544    7.3749    0.0000 C   0  0
   12.2312    6.9617    0.0000 C   0  0
   11.5081    7.3749    0.0000 C   0  0
   10.7850    6.9617    0.0000 C   0  0
   10.0619    7.3749    0.0000 C   0  0
    9.3387    6.9617    0.0000 C   0  0
    8.6156    7.3749    0.0000 C   0  0
    7.8925    6.9617    0.0000 C   0  0
    7.1694    7.3749    0.0000 C   0  0
    6.4462    6.9617    0.0000 C   0  0
    5.7231    7.3749    0.0000 C   0  0
    5.0000    6.9617    0.0000 C   0  0
   18.5746   10.0322    0.0000 C   0  0
   17.8515    9.6180    0.0000 C   0  0
   17.1284   10.0322    0.0000 C   0  0
   16.4053    9.6180    0.0000 C   0  0
   15.6821   10.0322    0.0000 C   0  0
   14.9590    9.6180    0.0000 C   0  0
   14.2359    9.6180    0.0000 C   0  0
   13.5128   10.0322    0.0000 C   0  0
   12.7896    9.6180    0.0000 C   0  0
   12.0665    9.6180    0.0000 C   0  0
   11.3434   10.0322    0.0000 C   0  0
   10.6203    9.6180    0.0000 C   0  0
    9.8972    9.6180    0.0000 C   0  0
    9.1740   10.0322    0.0000 C   0  0
    8.4509    9.6180    0.0000 C   0  0
    7.7278   10.0322    0.0000 C   0  0
    7.0047    9.6180    0.0000 C   0  0
    6.2815   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010211

> <Synonyms>
LMGL03010211

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010211

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
22991

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7111    7.3748    0.0000 C   0  0
   17.9934    6.9616    0.0000 C   0  0  1  0  0  0
   17.2760    7.3748    0.0000 C   0  0
   16.5584    6.9616    0.0000 O   0  0
   15.8410    7.3748    0.0000 C   0  0
   15.8410    8.2041    0.0000 O   0  0
   17.5787    6.2442    0.0000 O   0  0
   16.8613    5.8295    0.0000 C   0  0
   16.8613    5.0000    0.0000 O   0  0
   16.1439    6.2442    0.0000 C   0  0
   15.1235    6.9616    0.0000 C   0  0
   18.7111    8.2034    0.0000 O   0  0
   19.2969    8.7893    0.0000 C   0  0
   19.2969    9.6179    0.0000 C   0  0
   20.0145    8.3749    0.0000 O   0  0
   15.4209    5.8295    0.0000 C   0  0
   14.6977    6.2442    0.0000 C   0  0
   13.9746    5.8295    0.0000 C   0  0
   13.2515    6.2442    0.0000 C   0  0
   12.5284    5.8295    0.0000 C   0  0
   11.8053    6.2442    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    6.2442    0.0000 C   0  0
    9.6360    5.8295    0.0000 C   0  0
    8.9128    6.2442    0.0000 C   0  0
    8.1897    5.8295    0.0000 C   0  0
    7.4666    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   14.4005    7.3748    0.0000 C   0  0
   13.6774    6.9616    0.0000 C   0  0
   12.9542    7.3748    0.0000 C   0  0
   12.2311    6.9616    0.0000 C   0  0
   11.5080    7.3748    0.0000 C   0  0
   10.7849    6.9616    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    7.3748    0.0000 C   0  0
    8.6156    6.9616    0.0000 C   0  0
    7.8925    7.3748    0.0000 C   0  0
    7.1693    6.9616    0.0000 C   0  0
    6.4462    7.3748    0.0000 C   0  0
    5.7231    6.9616    0.0000 C   0  0
    5.0000    7.3748    0.0000 C   0  0
   18.5744   10.0322    0.0000 C   0  0
   17.8513    9.6180    0.0000 C   0  0
   17.1282   10.0322    0.0000 C   0  0
   16.4051    9.6180    0.0000 C   0  0
   15.6820   10.0322    0.0000 C   0  0
   14.9589    9.6180    0.0000 C   0  0
   14.2358    9.6180    0.0000 C   0  0
   13.5126   10.0322    0.0000 C   0  0
   12.7895    9.6180    0.0000 C   0  0
   12.0664    9.6180    0.0000 C   0  0
   11.3433   10.0322    0.0000 C   0  0
   10.6202    9.6180    0.0000 C   0  0
    9.8971    9.6180    0.0000 C   0  0
    9.1740   10.0322    0.0000 C   0  0
    8.4509    9.6180    0.0000 C   0  0
    7.7277   10.0322    0.0000 C   0  0
    7.0046    9.6180    0.0000 C   0  0
    6.2815   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010212

> <Synonyms>
LMGL03010212

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010212

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22992

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7113    7.3748    0.0000 C   0  0
   17.9936    6.9617    0.0000 C   0  0  1  0  0  0
   17.2762    7.3748    0.0000 C   0  0
   16.5585    6.9617    0.0000 O   0  0
   15.8411    7.3748    0.0000 C   0  0
   15.8411    8.2041    0.0000 O   0  0
   17.5789    6.2442    0.0000 O   0  0
   16.8614    5.8295    0.0000 C   0  0
   16.8614    5.0000    0.0000 O   0  0
   16.1440    6.2442    0.0000 C   0  0
   15.1236    6.9617    0.0000 C   0  0
   18.7113    8.2034    0.0000 O   0  0
   19.2971    8.7893    0.0000 C   0  0
   19.2971    9.6179    0.0000 C   0  0
   20.0147    8.3750    0.0000 O   0  0
   15.4210    5.8295    0.0000 C   0  0
   14.6978    6.2442    0.0000 C   0  0
   13.9747    5.8295    0.0000 C   0  0
   13.2516    6.2442    0.0000 C   0  0
   12.5285    5.8295    0.0000 C   0  0
   11.8054    6.2442    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    6.2442    0.0000 C   0  0
    9.6360    5.8295    0.0000 C   0  0
    8.9129    6.2442    0.0000 C   0  0
    8.1898    5.8295    0.0000 C   0  0
    7.4666    6.2442    0.0000 C   0  0
    6.7435    5.8295    0.0000 C   0  0
    6.0204    6.2442    0.0000 C   0  0
    5.2973    5.8295    0.0000 C   0  0
   14.4006    7.3748    0.0000 C   0  0
   13.6774    6.9617    0.0000 C   0  0
   12.9543    7.3748    0.0000 C   0  0
   12.2312    6.9617    0.0000 C   0  0
   11.5081    7.3748    0.0000 C   0  0
   10.7850    6.9617    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    6.9617    0.0000 C   0  0
    8.6156    7.3748    0.0000 C   0  0
    7.8925    6.9617    0.0000 C   0  0
    7.1694    7.3748    0.0000 C   0  0
    6.4462    6.9617    0.0000 C   0  0
    5.7231    7.3748    0.0000 C   0  0
    5.0000    6.9617    0.0000 C   0  0
   18.5746   10.0322    0.0000 C   0  0
   17.8514    9.6180    0.0000 C   0  0
   17.1283   10.0322    0.0000 C   0  0
   16.4052   10.0322    0.0000 C   0  0
   15.6821    9.6180    0.0000 C   0  0
   14.9590   10.0322    0.0000 C   0  0
   14.2358   10.0322    0.0000 C   0  0
   13.5127    9.6180    0.0000 C   0  0
   12.7896   10.0322    0.0000 C   0  0
   12.0665   10.0322    0.0000 C   0  0
   11.3434    9.6180    0.0000 C   0  0
   10.6202   10.0322    0.0000 C   0  0
    9.8971   10.0322    0.0000 C   0  0
    9.1740    9.6180    0.0000 C   0  0
    8.4509   10.0322    0.0000 C   0  0
    7.7278    9.6180    0.0000 C   0  0
    7.0046   10.0322    0.0000 C   0  0
    6.2815    9.6180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010213

> <Synonyms>
LMGL03010213

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010213

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
22993

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.7740    7.3857    0.0000 C   0  0
   18.0530    6.9706    0.0000 C   0  0  1  0  0  0
   17.3323    7.3857    0.0000 C   0  0
   16.6114    6.9706    0.0000 O   0  0
   15.8907    7.3857    0.0000 C   0  0
   15.8907    8.2188    0.0000 O   0  0
   17.6364    6.2499    0.0000 O   0  0
   16.9157    5.8333    0.0000 C   0  0
   16.9157    5.0000    0.0000 O   0  0
   16.1950    6.2499    0.0000 C   0  0
   15.1699    6.9706    0.0000 C   0  0
   18.7740    8.2181    0.0000 O   0  0
   19.3625    8.8067    0.0000 C   0  0
   19.3625    9.6391    0.0000 C   0  0
   20.0834    8.3904    0.0000 O   0  0
   15.4687    5.8333    0.0000 C   0  0
   14.7422    6.2499    0.0000 C   0  0
   14.0158    5.8333    0.0000 C   0  0
   13.2894    6.2499    0.0000 C   0  0
   12.5629    5.8333    0.0000 C   0  0
   11.8365    6.2499    0.0000 C   0  0
   11.1101    5.8333    0.0000 C   0  0
   10.3836    5.8333    0.0000 C   0  0
    9.6572    6.2499    0.0000 C   0  0
    8.9308    5.8333    0.0000 C   0  0
    8.2044    6.2499    0.0000 C   0  0
    7.4779    5.8333    0.0000 C   0  0
    6.7515    6.2499    0.0000 C   0  0
    6.0251    5.8333    0.0000 C   0  0
   14.4436    7.3857    0.0000 C   0  0
   13.7171    6.9706    0.0000 C   0  0
   12.9907    7.3857    0.0000 C   0  0
   12.2643    6.9706    0.0000 C   0  0
   11.5379    7.3857    0.0000 C   0  0
   10.8114    6.9706    0.0000 C   0  0
   10.0850    7.3857    0.0000 C   0  0
    9.3586    6.9706    0.0000 C   0  0
    8.6321    7.3857    0.0000 C   0  0
    7.9057    6.9706    0.0000 C   0  0
    7.1793    7.3857    0.0000 C   0  0
    6.4529    6.9706    0.0000 C   0  0
    5.7264    7.3857    0.0000 C   0  0
    5.0000    6.9706    0.0000 C   0  0
   18.6367   10.0552    0.0000 C   0  0
   17.9103    9.6392    0.0000 C   0  0
   17.1838   10.0552    0.0000 C   0  0
   16.4574   10.0552    0.0000 C   0  0
   15.7310    9.6392    0.0000 C   0  0
   15.0045   10.0552    0.0000 C   0  0
   14.2781   10.0552    0.0000 C   0  0
   13.5517    9.6392    0.0000 C   0  0
   12.8253   10.0552    0.0000 C   0  0
   12.0988   10.0552    0.0000 C   0  0
   11.3724    9.6392    0.0000 C   0  0
   10.6460   10.0552    0.0000 C   0  0
    9.9195   10.0552    0.0000 C   0  0
    9.1931    9.6392    0.0000 C   0  0
    8.4667   10.0552    0.0000 C   0  0
    7.7403   10.0552    0.0000 C   0  0
    7.0138    9.6392    0.0000 C   0  0
    6.2874   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010215

> <Synonyms>
LMGL03010215

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010215

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
22994

> <Molecular_Formula>
C55H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.70504

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.5941    7.3546    0.0000 C   0  0
   17.8826    6.9449    0.0000 C   0  0  1  0  0  0
   17.1713    7.3546    0.0000 C   0  0
   16.4597    6.9449    0.0000 O   0  0
   15.7485    7.3546    0.0000 C   0  0
   15.7485    8.1768    0.0000 O   0  0
   17.4714    6.2335    0.0000 O   0  0
   16.7601    5.8224    0.0000 C   0  0
   16.7601    5.0000    0.0000 O   0  0
   16.0488    6.2335    0.0000 C   0  0
   15.0371    6.9449    0.0000 C   0  0
   18.5941    8.1761    0.0000 O   0  0
   19.1750    8.7570    0.0000 C   0  0
   19.1750    9.5785    0.0000 C   0  0
   19.8864    8.3461    0.0000 O   0  0
   15.3320    5.8224    0.0000 C   0  0
   14.6150    6.2335    0.0000 C   0  0
   13.8981    5.8224    0.0000 C   0  0
   13.1811    6.2335    0.0000 C   0  0
   12.4642    5.8224    0.0000 C   0  0
   11.7472    6.2335    0.0000 C   0  0
   11.0303    5.8224    0.0000 C   0  0
   10.3133    6.2335    0.0000 C   0  0
    9.5964    5.8224    0.0000 C   0  0
    8.8795    6.2335    0.0000 C   0  0
    8.1625    5.8224    0.0000 C   0  0
    7.4456    6.2335    0.0000 C   0  0
    6.7286    5.8224    0.0000 C   0  0
    6.0117    6.2335    0.0000 C   0  0
   14.3203    7.3546    0.0000 C   0  0
   13.6033    6.9449    0.0000 C   0  0
   12.8864    7.3546    0.0000 C   0  0
   12.1694    6.9449    0.0000 C   0  0
   11.4525    7.3546    0.0000 C   0  0
   10.7355    6.9449    0.0000 C   0  0
   10.0186    7.3546    0.0000 C   0  0
    9.3017    6.9449    0.0000 C   0  0
    8.5847    7.3546    0.0000 C   0  0
    7.8678    6.9449    0.0000 C   0  0
    7.1508    7.3546    0.0000 C   0  0
    6.4339    6.9449    0.0000 C   0  0
    5.7169    7.3546    0.0000 C   0  0
    5.0000    6.9449    0.0000 C   0  0
   18.4586    9.9892    0.0000 C   0  0
   17.7417    9.5786    0.0000 C   0  0
   17.0247    9.9892    0.0000 C   0  0
   16.3078    9.5786    0.0000 C   0  0
   15.5908    9.9892    0.0000 C   0  0
   14.8739    9.5786    0.0000 C   0  0
   14.1570    9.9892    0.0000 C   0  0
   13.4400    9.5786    0.0000 C   0  0
   12.7231    9.9892    0.0000 C   0  0
   12.0061    9.5786    0.0000 C   0  0
   11.2892    9.9892    0.0000 C   0  0
   10.5722    9.5786    0.0000 C   0  0
    9.8553    9.9892    0.0000 C   0  0
    9.1384    9.5786    0.0000 C   0  0
    8.4214    9.9892    0.0000 C   0  0
    7.7045    9.5786    0.0000 C   0  0
    6.9875    9.9892    0.0000 C   0  0
    6.2706    9.5786    0.0000 C   0  0
    5.5536    9.9892    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010216

> <Synonyms>
LMGL03010216

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010216

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
22995

> <Molecular_Formula>
C56H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.81459

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4656    7.3800    0.0000 C   0  0
   18.7464    6.9659    0.0000 C   0  0  1  0  0  0
   18.0274    7.3800    0.0000 C   0  0
   17.3082    6.9659    0.0000 O   0  0
   16.5892    7.3800    0.0000 C   0  0
   16.5892    8.2111    0.0000 O   0  0
   18.3308    6.2469    0.0000 O   0  0
   17.6117    5.8313    0.0000 C   0  0
   17.6117    5.0000    0.0000 O   0  0
   16.8928    6.2469    0.0000 C   0  0
   15.8702    6.9659    0.0000 C   0  0
   19.4656    8.2104    0.0000 O   0  0
   20.0527    8.7976    0.0000 C   0  0
   20.0527    9.6279    0.0000 C   0  0
   20.7719    8.3823    0.0000 O   0  0
   16.1682    5.8313    0.0000 C   0  0
   15.4435    6.2469    0.0000 C   0  0
   14.7188    5.8313    0.0000 C   0  0
   13.9941    6.2469    0.0000 C   0  0
   13.2695    5.8313    0.0000 C   0  0
   12.5448    6.2469    0.0000 C   0  0
   11.8201    5.8313    0.0000 C   0  0
   11.0954    5.8313    0.0000 C   0  0
   10.3707    6.2469    0.0000 C   0  0
    9.6460    5.8313    0.0000 C   0  0
    8.9214    5.8313    0.0000 C   0  0
    8.1967    6.2469    0.0000 C   0  0
    7.4720    5.8313    0.0000 C   0  0
    6.7473    6.2469    0.0000 C   0  0
    6.0226    5.8313    0.0000 C   0  0
    5.2979    6.2469    0.0000 C   0  0
   15.1456    7.3800    0.0000 C   0  0
   14.4209    6.9659    0.0000 C   0  0
   13.6962    7.3800    0.0000 C   0  0
   12.9715    6.9659    0.0000 C   0  0
   12.2468    7.3800    0.0000 C   0  0
   11.5222    6.9659    0.0000 C   0  0
   10.7975    7.3800    0.0000 C   0  0
   10.0728    7.3800    0.0000 C   0  0
    9.3481    6.9659    0.0000 C   0  0
    8.6234    7.3800    0.0000 C   0  0
    7.8987    6.9659    0.0000 C   0  0
    7.1741    7.3800    0.0000 C   0  0
    6.4494    6.9659    0.0000 C   0  0
    5.7247    7.3800    0.0000 C   0  0
    5.0000    6.9659    0.0000 C   0  0
   19.3286   10.0431    0.0000 C   0  0
   18.6039    9.6280    0.0000 C   0  0
   17.8793   10.0431    0.0000 C   0  0
   17.1546    9.6280    0.0000 C   0  0
   16.4299   10.0431    0.0000 C   0  0
   15.7052    9.6280    0.0000 C   0  0
   14.9805   10.0431    0.0000 C   0  0
   14.2558   10.0431    0.0000 C   0  0
   13.5311    9.6280    0.0000 C   0  0
   12.8065   10.0431    0.0000 C   0  0
   12.0818   10.0431    0.0000 C   0  0
   11.3571    9.6280    0.0000 C   0  0
   10.6324   10.0431    0.0000 C   0  0
    9.9077    9.6280    0.0000 C   0  0
    9.1830   10.0431    0.0000 C   0  0
    8.4584    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010218

> <Synonyms>
LMGL03010218

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010218

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22996

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4654    7.3800    0.0000 C   0  0
   18.7462    6.9659    0.0000 C   0  0  1  0  0  0
   18.0272    7.3800    0.0000 C   0  0
   17.3080    6.9659    0.0000 O   0  0
   16.5890    7.3800    0.0000 C   0  0
   16.5890    8.2110    0.0000 O   0  0
   18.3306    6.2468    0.0000 O   0  0
   17.6115    5.8313    0.0000 C   0  0
   17.6115    5.0000    0.0000 O   0  0
   16.8926    6.2468    0.0000 C   0  0
   15.8700    6.9659    0.0000 C   0  0
   19.4654    8.2103    0.0000 O   0  0
   20.0525    8.7975    0.0000 C   0  0
   20.0525    9.6278    0.0000 C   0  0
   20.7716    8.3822    0.0000 O   0  0
   16.1680    5.8313    0.0000 C   0  0
   15.4434    6.2468    0.0000 C   0  0
   14.7187    5.8313    0.0000 C   0  0
   13.9940    6.2468    0.0000 C   0  0
   13.2693    5.8313    0.0000 C   0  0
   12.5447    6.2468    0.0000 C   0  0
   11.8200    5.8313    0.0000 C   0  0
   11.0953    5.8313    0.0000 C   0  0
   10.3706    6.2468    0.0000 C   0  0
    9.6460    5.8313    0.0000 C   0  0
    8.9213    6.2468    0.0000 C   0  0
    8.1966    5.8313    0.0000 C   0  0
    7.4719    6.2468    0.0000 C   0  0
    6.7473    5.8313    0.0000 C   0  0
    6.0226    6.2468    0.0000 C   0  0
    5.2979    5.8313    0.0000 C   0  0
   15.1454    7.3800    0.0000 C   0  0
   14.4208    6.9659    0.0000 C   0  0
   13.6961    7.3800    0.0000 C   0  0
   12.9714    6.9659    0.0000 C   0  0
   12.2467    7.3800    0.0000 C   0  0
   11.5221    6.9659    0.0000 C   0  0
   10.7974    7.3800    0.0000 C   0  0
   10.0727    7.3800    0.0000 C   0  0
    9.3480    6.9659    0.0000 C   0  0
    8.6234    7.3800    0.0000 C   0  0
    7.8987    7.3800    0.0000 C   0  0
    7.1740    6.9659    0.0000 C   0  0
    6.4493    7.3800    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3800    0.0000 C   0  0
   19.3284   10.0430    0.0000 C   0  0
   18.6037    9.6279    0.0000 C   0  0
   17.8791   10.0430    0.0000 C   0  0
   17.1544    9.6279    0.0000 C   0  0
   16.4297   10.0430    0.0000 C   0  0
   15.7050    9.6279    0.0000 C   0  0
   14.9804   10.0430    0.0000 C   0  0
   14.2557   10.0430    0.0000 C   0  0
   13.5310    9.6279    0.0000 C   0  0
   12.8064   10.0430    0.0000 C   0  0
   12.0817   10.0430    0.0000 C   0  0
   11.3570    9.6279    0.0000 C   0  0
   10.6323   10.0430    0.0000 C   0  0
    9.9077    9.6279    0.0000 C   0  0
    9.1830   10.0430    0.0000 C   0  0
    8.4583    9.6279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010219

> <Synonyms>
LMGL03010219

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010219

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22997

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.2330    7.3910    0.0000 C   0  0
   18.5104    6.9750    0.0000 C   0  0  1  0  0  0
   17.7881    7.3910    0.0000 C   0  0
   17.0656    6.9750    0.0000 O   0  0
   16.3433    7.3910    0.0000 C   0  0
   16.3433    8.2259    0.0000 O   0  0
   18.0929    6.2526    0.0000 O   0  0
   17.3705    5.8351    0.0000 C   0  0
   17.3705    5.0000    0.0000 O   0  0
   16.6483    6.2526    0.0000 C   0  0
   15.6210    6.9750    0.0000 C   0  0
   19.2330    8.2251    0.0000 O   0  0
   19.8228    8.8150    0.0000 C   0  0
   19.8228    9.6492    0.0000 C   0  0
   20.5452    8.3978    0.0000 O   0  0
   15.9204    5.8351    0.0000 C   0  0
   15.1923    6.2526    0.0000 C   0  0
   14.4643    5.8351    0.0000 C   0  0
   13.7363    6.2526    0.0000 C   0  0
   13.0083    5.8351    0.0000 C   0  0
   12.2802    6.2526    0.0000 C   0  0
   11.5522    5.8351    0.0000 C   0  0
   10.8242    5.8351    0.0000 C   0  0
   10.0962    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   14.8930    7.3910    0.0000 C   0  0
   14.1650    6.9750    0.0000 C   0  0
   13.4370    7.3910    0.0000 C   0  0
   12.7090    6.9750    0.0000 C   0  0
   11.9809    7.3910    0.0000 C   0  0
   11.2529    6.9750    0.0000 C   0  0
   10.5249    7.3910    0.0000 C   0  0
    9.7969    7.3910    0.0000 C   0  0
    9.0688    6.9750    0.0000 C   0  0
    8.3408    7.3910    0.0000 C   0  0
    7.6128    6.9750    0.0000 C   0  0
    6.8848    7.3910    0.0000 C   0  0
    6.1567    6.9750    0.0000 C   0  0
    5.4287    7.3910    0.0000 C   0  0
   19.0953   10.0663    0.0000 C   0  0
   18.3673    9.6493    0.0000 C   0  0
   17.6393   10.0663    0.0000 C   0  0
   16.9113    9.6493    0.0000 C   0  0
   16.1833   10.0663    0.0000 C   0  0
   15.4552    9.6493    0.0000 C   0  0
   14.7272   10.0663    0.0000 C   0  0
   13.9992   10.0663    0.0000 C   0  0
   13.2712    9.6493    0.0000 C   0  0
   12.5431   10.0663    0.0000 C   0  0
   11.8151   10.0663    0.0000 C   0  0
   11.0871    9.6493    0.0000 C   0  0
   10.3591   10.0663    0.0000 C   0  0
    9.6310   10.0663    0.0000 C   0  0
    8.9030    9.6493    0.0000 C   0  0
    8.1750   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010221

> <Synonyms>
LMGL03010221

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010221

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
22998

> <Molecular_Formula>
C55H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.68939

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4658    7.3800    0.0000 C   0  0
   18.7465    6.9659    0.0000 C   0  0  1  0  0  0
   18.0275    7.3800    0.0000 C   0  0
   17.3083    6.9659    0.0000 O   0  0
   16.5893    7.3800    0.0000 C   0  0
   16.5893    8.2111    0.0000 O   0  0
   18.3309    6.2469    0.0000 O   0  0
   17.6119    5.8313    0.0000 C   0  0
   17.6119    5.0000    0.0000 O   0  0
   16.8929    6.2469    0.0000 C   0  0
   15.8703    6.9659    0.0000 C   0  0
   19.4658    8.2104    0.0000 O   0  0
   20.0529    8.7976    0.0000 C   0  0
   20.0529    9.6280    0.0000 C   0  0
   20.7720    8.3823    0.0000 O   0  0
   16.1683    5.8313    0.0000 C   0  0
   15.4436    6.2469    0.0000 C   0  0
   14.7189    5.8313    0.0000 C   0  0
   13.9942    6.2469    0.0000 C   0  0
   13.2695    5.8313    0.0000 C   0  0
   12.5448    6.2469    0.0000 C   0  0
   11.8202    5.8313    0.0000 C   0  0
   11.0955    5.8313    0.0000 C   0  0
   10.3708    6.2469    0.0000 C   0  0
    9.6461    5.8313    0.0000 C   0  0
    8.9214    5.8313    0.0000 C   0  0
    8.1967    6.2469    0.0000 C   0  0
    7.4720    5.8313    0.0000 C   0  0
    6.7473    6.2469    0.0000 C   0  0
    6.0226    5.8313    0.0000 C   0  0
    5.2979    6.2469    0.0000 C   0  0
   15.1457    7.3800    0.0000 C   0  0
   14.4210    6.9659    0.0000 C   0  0
   13.6963    7.3800    0.0000 C   0  0
   12.9716    6.9659    0.0000 C   0  0
   12.2469    7.3800    0.0000 C   0  0
   11.5222    6.9659    0.0000 C   0  0
   10.7975    7.3800    0.0000 C   0  0
   10.0728    6.9659    0.0000 C   0  0
    9.3482    7.3800    0.0000 C   0  0
    8.6235    6.9659    0.0000 C   0  0
    7.8988    7.3800    0.0000 C   0  0
    7.1741    6.9659    0.0000 C   0  0
    6.4494    7.3800    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3800    0.0000 C   0  0
   19.3288   10.0431    0.0000 C   0  0
   18.6041    9.6281    0.0000 C   0  0
   17.8794   10.0431    0.0000 C   0  0
   17.1547    9.6281    0.0000 C   0  0
   16.4300   10.0431    0.0000 C   0  0
   15.7053    9.6281    0.0000 C   0  0
   14.9806   10.0431    0.0000 C   0  0
   14.2559   10.0431    0.0000 C   0  0
   13.5312    9.6281    0.0000 C   0  0
   12.8065   10.0431    0.0000 C   0  0
   12.0818   10.0431    0.0000 C   0  0
   11.3572    9.6281    0.0000 C   0  0
   10.6325   10.0431    0.0000 C   0  0
    9.9078   10.0431    0.0000 C   0  0
    9.1831    9.6281    0.0000 C   0  0
    8.4584   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010222

> <Synonyms>
LMGL03010222

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010222

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
22999

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4655    7.3800    0.0000 C   0  0
   18.7463    6.9659    0.0000 C   0  0  1  0  0  0
   18.0274    7.3800    0.0000 C   0  0
   17.3081    6.9659    0.0000 O   0  0
   16.5892    7.3800    0.0000 C   0  0
   16.5892    8.2110    0.0000 O   0  0
   18.3307    6.2469    0.0000 O   0  0
   17.6117    5.8313    0.0000 C   0  0
   17.6117    5.0000    0.0000 O   0  0
   16.8927    6.2469    0.0000 C   0  0
   15.8701    6.9659    0.0000 C   0  0
   19.4655    8.2103    0.0000 O   0  0
   20.0526    8.7975    0.0000 C   0  0
   20.0526    9.6279    0.0000 C   0  0
   20.7718    8.3822    0.0000 O   0  0
   16.1681    5.8313    0.0000 C   0  0
   15.4435    6.2469    0.0000 C   0  0
   14.7188    5.8313    0.0000 C   0  0
   13.9941    6.2469    0.0000 C   0  0
   13.2694    5.8313    0.0000 C   0  0
   12.5447    6.2469    0.0000 C   0  0
   11.8201    5.8313    0.0000 C   0  0
   11.0954    5.8313    0.0000 C   0  0
   10.3707    6.2469    0.0000 C   0  0
    9.6460    5.8313    0.0000 C   0  0
    8.9213    6.2469    0.0000 C   0  0
    8.1966    5.8313    0.0000 C   0  0
    7.4720    6.2469    0.0000 C   0  0
    6.7473    5.8313    0.0000 C   0  0
    6.0226    6.2469    0.0000 C   0  0
    5.2979    5.8313    0.0000 C   0  0
   15.1455    7.3800    0.0000 C   0  0
   14.4209    6.9659    0.0000 C   0  0
   13.6962    7.3800    0.0000 C   0  0
   12.9715    6.9659    0.0000 C   0  0
   12.2468    7.3800    0.0000 C   0  0
   11.5221    6.9659    0.0000 C   0  0
   10.7975    7.3800    0.0000 C   0  0
   10.0728    7.3800    0.0000 C   0  0
    9.3481    6.9659    0.0000 C   0  0
    8.6234    7.3800    0.0000 C   0  0
    7.8987    6.9659    0.0000 C   0  0
    7.1740    7.3800    0.0000 C   0  0
    6.4494    6.9659    0.0000 C   0  0
    5.7247    7.3800    0.0000 C   0  0
    5.0000    6.9659    0.0000 C   0  0
   19.3286   10.0431    0.0000 C   0  0
   18.6039    9.6280    0.0000 C   0  0
   17.8792   10.0431    0.0000 C   0  0
   17.1545    9.6280    0.0000 C   0  0
   16.4298   10.0431    0.0000 C   0  0
   15.7052    9.6280    0.0000 C   0  0
   14.9805   10.0431    0.0000 C   0  0
   14.2558   10.0431    0.0000 C   0  0
   13.5311    9.6280    0.0000 C   0  0
   12.8064   10.0431    0.0000 C   0  0
   12.0817   10.0431    0.0000 C   0  0
   11.3571    9.6280    0.0000 C   0  0
   10.6324   10.0431    0.0000 C   0  0
    9.9077   10.0431    0.0000 C   0  0
    9.1830    9.6280    0.0000 C   0  0
    8.4583   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010223

> <Synonyms>
LMGL03010223

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010223

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23000

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4653    7.3799    0.0000 C   0  0
   18.7461    6.9659    0.0000 C   0  0  1  0  0  0
   18.0272    7.3799    0.0000 C   0  0
   17.3079    6.9659    0.0000 O   0  0
   16.5890    7.3799    0.0000 C   0  0
   16.5890    8.2110    0.0000 O   0  0
   18.3305    6.2468    0.0000 O   0  0
   17.6115    5.8313    0.0000 C   0  0
   17.6115    5.0000    0.0000 O   0  0
   16.8925    6.2468    0.0000 C   0  0
   15.8700    6.9659    0.0000 C   0  0
   19.4653    8.2103    0.0000 O   0  0
   20.0524    8.7975    0.0000 C   0  0
   20.0524    9.6278    0.0000 C   0  0
   20.7715    8.3822    0.0000 O   0  0
   16.1680    5.8313    0.0000 C   0  0
   15.4433    6.2468    0.0000 C   0  0
   14.7186    5.8313    0.0000 C   0  0
   13.9940    6.2468    0.0000 C   0  0
   13.2693    5.8313    0.0000 C   0  0
   12.5446    6.2468    0.0000 C   0  0
   11.8200    5.8313    0.0000 C   0  0
   11.0953    6.2468    0.0000 C   0  0
   10.3706    5.8313    0.0000 C   0  0
    9.6459    6.2468    0.0000 C   0  0
    8.9213    5.8313    0.0000 C   0  0
    8.1966    6.2468    0.0000 C   0  0
    7.4719    5.8313    0.0000 C   0  0
    6.7473    6.2468    0.0000 C   0  0
    6.0226    5.8313    0.0000 C   0  0
    5.2979    6.2468    0.0000 C   0  0
   15.1454    7.3799    0.0000 C   0  0
   14.4207    6.9659    0.0000 C   0  0
   13.6960    7.3799    0.0000 C   0  0
   12.9714    6.9659    0.0000 C   0  0
   12.2467    7.3799    0.0000 C   0  0
   11.5220    6.9659    0.0000 C   0  0
   10.7974    7.3799    0.0000 C   0  0
   10.0727    7.3799    0.0000 C   0  0
    9.3480    6.9659    0.0000 C   0  0
    8.6234    7.3799    0.0000 C   0  0
    7.8987    7.3799    0.0000 C   0  0
    7.1740    6.9659    0.0000 C   0  0
    6.4493    7.3799    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3799    0.0000 C   0  0
   19.3283   10.0430    0.0000 C   0  0
   18.6037    9.6279    0.0000 C   0  0
   17.8790   10.0430    0.0000 C   0  0
   17.1543    9.6279    0.0000 C   0  0
   16.4297   10.0430    0.0000 C   0  0
   15.7050    9.6279    0.0000 C   0  0
   14.9803   10.0430    0.0000 C   0  0
   14.2557   10.0430    0.0000 C   0  0
   13.5310    9.6279    0.0000 C   0  0
   12.8063   10.0430    0.0000 C   0  0
   12.0816   10.0430    0.0000 C   0  0
   11.3570    9.6279    0.0000 C   0  0
   10.6323   10.0430    0.0000 C   0  0
    9.9076   10.0430    0.0000 C   0  0
    9.1830    9.6279    0.0000 C   0  0
    8.4583   10.0430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010224

> <Synonyms>
LMGL03010224

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010224

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23001

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.1068    7.3698    0.0000 C   0  0
   18.3907    6.9575    0.0000 C   0  0  1  0  0  0
   17.6748    7.3698    0.0000 C   0  0
   16.9587    6.9575    0.0000 O   0  0
   16.2428    7.3698    0.0000 C   0  0
   16.2428    8.1973    0.0000 O   0  0
   17.9769    6.2415    0.0000 O   0  0
   17.2609    5.8277    0.0000 C   0  0
   17.2609    5.0000    0.0000 O   0  0
   16.5450    6.2415    0.0000 C   0  0
   15.5268    6.9575    0.0000 C   0  0
   19.1068    8.1966    0.0000 O   0  0
   19.6914    8.7812    0.0000 C   0  0
   19.6914    9.6080    0.0000 C   0  0
   20.4075    8.3677    0.0000 O   0  0
   15.8236    5.8277    0.0000 C   0  0
   15.1020    6.2415    0.0000 C   0  0
   14.3804    5.8277    0.0000 C   0  0
   13.6589    6.2415    0.0000 C   0  0
   12.9373    5.8277    0.0000 C   0  0
   12.2157    6.2415    0.0000 C   0  0
   11.4941    5.8277    0.0000 C   0  0
   10.7726    5.8277    0.0000 C   0  0
   10.0510    6.2415    0.0000 C   0  0
    9.3294    5.8277    0.0000 C   0  0
    8.6079    5.8277    0.0000 C   0  0
    7.8863    6.2415    0.0000 C   0  0
    7.1647    5.8277    0.0000 C   0  0
    6.4431    5.8277    0.0000 C   0  0
    5.7216    6.2415    0.0000 C   0  0
    5.0000    5.8277    0.0000 C   0  0
   14.8054    7.3698    0.0000 C   0  0
   14.0838    6.9575    0.0000 C   0  0
   13.3622    7.3698    0.0000 C   0  0
   12.6406    6.9575    0.0000 C   0  0
   11.9191    7.3698    0.0000 C   0  0
   11.1975    6.9575    0.0000 C   0  0
   10.4759    7.3698    0.0000 C   0  0
    9.7544    6.9575    0.0000 C   0  0
    9.0328    7.3698    0.0000 C   0  0
    8.3112    6.9575    0.0000 C   0  0
    7.5896    7.3698    0.0000 C   0  0
    6.8681    6.9575    0.0000 C   0  0
    6.1465    7.3698    0.0000 C   0  0
    5.4249    6.9575    0.0000 C   0  0
   18.9704   10.0214    0.0000 C   0  0
   18.2489    9.6081    0.0000 C   0  0
   17.5273   10.0214    0.0000 C   0  0
   16.8057    9.6081    0.0000 C   0  0
   16.0841   10.0214    0.0000 C   0  0
   15.3626    9.6081    0.0000 C   0  0
   14.6410   10.0214    0.0000 C   0  0
   13.9194    9.6081    0.0000 C   0  0
   13.1979   10.0214    0.0000 C   0  0
   12.4763    9.6081    0.0000 C   0  0
   11.7547   10.0214    0.0000 C   0  0
   11.0331    9.6081    0.0000 C   0  0
   10.3116   10.0214    0.0000 C   0  0
    9.5900    9.6081    0.0000 C   0  0
    8.8684   10.0214    0.0000 C   0  0
    8.1469    9.6081    0.0000 C   0  0
    7.4253   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010225

> <Synonyms>
LMGL03010225

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010225

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23002

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.1066    7.3697    0.0000 C   0  0
   18.3905    6.9574    0.0000 C   0  0  1  0  0  0
   17.6746    7.3697    0.0000 C   0  0
   16.9585    6.9574    0.0000 O   0  0
   16.2426    7.3697    0.0000 C   0  0
   16.2426    8.1972    0.0000 O   0  0
   17.9767    6.2415    0.0000 O   0  0
   17.2607    5.8277    0.0000 C   0  0
   17.2607    5.0000    0.0000 O   0  0
   16.5449    6.2415    0.0000 C   0  0
   15.5267    6.9574    0.0000 C   0  0
   19.1066    8.1965    0.0000 O   0  0
   19.6912    8.7812    0.0000 C   0  0
   19.6912    9.6080    0.0000 C   0  0
   20.4072    8.3677    0.0000 O   0  0
   15.8234    5.8277    0.0000 C   0  0
   15.1019    6.2415    0.0000 C   0  0
   14.3803    5.8277    0.0000 C   0  0
   13.6587    6.2415    0.0000 C   0  0
   12.9372    5.8277    0.0000 C   0  0
   12.2156    6.2415    0.0000 C   0  0
   11.4941    5.8277    0.0000 C   0  0
   10.7725    5.8277    0.0000 C   0  0
   10.0509    6.2415    0.0000 C   0  0
    9.3294    5.8277    0.0000 C   0  0
    8.6078    5.8277    0.0000 C   0  0
    7.8862    6.2415    0.0000 C   0  0
    7.1647    5.8277    0.0000 C   0  0
    6.4431    6.2415    0.0000 C   0  0
    5.7216    5.8277    0.0000 C   0  0
    5.0000    6.2415    0.0000 C   0  0
   14.8052    7.3697    0.0000 C   0  0
   14.0837    6.9574    0.0000 C   0  0
   13.3621    7.3697    0.0000 C   0  0
   12.6405    6.9574    0.0000 C   0  0
   11.9190    7.3697    0.0000 C   0  0
   11.1974    6.9574    0.0000 C   0  0
   10.4758    7.3697    0.0000 C   0  0
    9.7543    7.3697    0.0000 C   0  0
    9.0327    6.9574    0.0000 C   0  0
    8.3112    7.3697    0.0000 C   0  0
    7.5896    6.9574    0.0000 C   0  0
    6.8680    7.3697    0.0000 C   0  0
    6.1465    6.9574    0.0000 C   0  0
    5.4249    7.3697    0.0000 C   0  0
   18.9702   10.0214    0.0000 C   0  0
   18.2487    9.6081    0.0000 C   0  0
   17.5271   10.0214    0.0000 C   0  0
   16.8055    9.6081    0.0000 C   0  0
   16.0840   10.0214    0.0000 C   0  0
   15.3624    9.6081    0.0000 C   0  0
   14.6409   10.0214    0.0000 C   0  0
   13.9193    9.6081    0.0000 C   0  0
   13.1977   10.0214    0.0000 C   0  0
   12.4762    9.6081    0.0000 C   0  0
   11.7546   10.0214    0.0000 C   0  0
   11.0331    9.6081    0.0000 C   0  0
   10.3115   10.0214    0.0000 C   0  0
    9.5899    9.6081    0.0000 C   0  0
    8.8684   10.0214    0.0000 C   0  0
    8.1468    9.6081    0.0000 C   0  0
    7.4252   10.0214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010226

> <Synonyms>
LMGL03010226

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010226

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23003

> <Molecular_Formula>
C56H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
870.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3410    7.3595    0.0000 C   0  0
   18.6279    6.9490    0.0000 C   0  0  1  0  0  0
   17.9152    7.3595    0.0000 C   0  0
   17.2021    6.9490    0.0000 O   0  0
   16.4894    7.3595    0.0000 C   0  0
   16.4894    8.1834    0.0000 O   0  0
   18.2159    6.2361    0.0000 O   0  0
   17.5031    5.8241    0.0000 C   0  0
   17.5031    5.0000    0.0000 O   0  0
   16.7903    6.2361    0.0000 C   0  0
   15.7765    6.9490    0.0000 C   0  0
   19.3410    8.1827    0.0000 O   0  0
   19.9230    8.7648    0.0000 C   0  0
   19.9230    9.5880    0.0000 C   0  0
   20.6360    8.3531    0.0000 O   0  0
   16.0720    5.8241    0.0000 C   0  0
   15.3535    6.2361    0.0000 C   0  0
   14.6351    5.8241    0.0000 C   0  0
   13.9166    6.2361    0.0000 C   0  0
   13.1982    5.8241    0.0000 C   0  0
   12.4798    6.2361    0.0000 C   0  0
   11.7613    5.8241    0.0000 C   0  0
   11.0429    5.8241    0.0000 C   0  0
   10.3244    6.2361    0.0000 C   0  0
    9.6060    5.8241    0.0000 C   0  0
    8.8876    6.2361    0.0000 C   0  0
    8.1691    5.8241    0.0000 C   0  0
    7.4507    6.2361    0.0000 C   0  0
    6.7322    5.8241    0.0000 C   0  0
    6.0138    6.2361    0.0000 C   0  0
    5.2954    5.8241    0.0000 C   0  0
   15.0582    7.3595    0.0000 C   0  0
   14.3397    6.9490    0.0000 C   0  0
   13.6213    7.3595    0.0000 C   0  0
   12.9028    6.9490    0.0000 C   0  0
   12.1844    7.3595    0.0000 C   0  0
   11.4660    6.9490    0.0000 C   0  0
   10.7475    7.3595    0.0000 C   0  0
   10.0291    6.9490    0.0000 C   0  0
    9.3106    7.3595    0.0000 C   0  0
    8.5922    6.9490    0.0000 C   0  0
    7.8738    7.3595    0.0000 C   0  0
    7.1553    6.9490    0.0000 C   0  0
    6.4369    7.3595    0.0000 C   0  0
    5.7184    6.9490    0.0000 C   0  0
    5.0000    7.3595    0.0000 C   0  0
   19.2052    9.9996    0.0000 C   0  0
   18.4867    9.5881    0.0000 C   0  0
   17.7683    9.9996    0.0000 C   0  0
   17.0498    9.5881    0.0000 C   0  0
   16.3314    9.9996    0.0000 C   0  0
   15.6130    9.5881    0.0000 C   0  0
   14.8945    9.9996    0.0000 C   0  0
   14.1761    9.5881    0.0000 C   0  0
   13.4576    9.9996    0.0000 C   0  0
   12.7392    9.5881    0.0000 C   0  0
   12.0208    9.9996    0.0000 C   0  0
   11.3023    9.5881    0.0000 C   0  0
   10.5839    9.9996    0.0000 C   0  0
    9.8654    9.5881    0.0000 C   0  0
    9.1470    9.9996    0.0000 C   0  0
    8.4286    9.5881    0.0000 C   0  0
    7.7101    9.9996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010227

> <Synonyms>
LMGL03010227

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010227

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23004

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3408    7.3594    0.0000 C   0  0
   18.6277    6.9489    0.0000 C   0  0  1  0  0  0
   17.9150    7.3594    0.0000 C   0  0
   17.2019    6.9489    0.0000 O   0  0
   16.4892    7.3594    0.0000 C   0  0
   16.4892    8.1833    0.0000 O   0  0
   18.2157    6.2361    0.0000 O   0  0
   17.5029    5.8241    0.0000 C   0  0
   17.5029    5.0000    0.0000 O   0  0
   16.7901    6.2361    0.0000 C   0  0
   15.7764    6.9489    0.0000 C   0  0
   19.3408    8.1826    0.0000 O   0  0
   19.9228    8.7648    0.0000 C   0  0
   19.9228    9.5880    0.0000 C   0  0
   20.6357    8.3531    0.0000 O   0  0
   16.0718    5.8241    0.0000 C   0  0
   15.3534    6.2361    0.0000 C   0  0
   14.6349    5.8241    0.0000 C   0  0
   13.9165    6.2361    0.0000 C   0  0
   13.1981    5.8241    0.0000 C   0  0
   12.4797    6.2361    0.0000 C   0  0
   11.7612    5.8241    0.0000 C   0  0
   11.0428    6.2361    0.0000 C   0  0
   10.3244    5.8241    0.0000 C   0  0
    9.6059    6.2361    0.0000 C   0  0
    8.8875    5.8241    0.0000 C   0  0
    8.1691    6.2361    0.0000 C   0  0
    7.4506    5.8241    0.0000 C   0  0
    6.7322    6.2361    0.0000 C   0  0
    6.0138    5.8241    0.0000 C   0  0
    5.2954    6.2361    0.0000 C   0  0
   15.0580    7.3594    0.0000 C   0  0
   14.3396    6.9489    0.0000 C   0  0
   13.6212    7.3594    0.0000 C   0  0
   12.9027    6.9489    0.0000 C   0  0
   12.1843    7.3594    0.0000 C   0  0
   11.4659    6.9489    0.0000 C   0  0
   10.7474    7.3594    0.0000 C   0  0
   10.0290    7.3594    0.0000 C   0  0
    9.3106    6.9489    0.0000 C   0  0
    8.5922    7.3594    0.0000 C   0  0
    7.8737    6.9489    0.0000 C   0  0
    7.1553    7.3594    0.0000 C   0  0
    6.4369    6.9489    0.0000 C   0  0
    5.7184    7.3594    0.0000 C   0  0
    5.0000    6.9489    0.0000 C   0  0
   19.2050    9.9996    0.0000 C   0  0
   18.4865    9.5881    0.0000 C   0  0
   17.7681    9.9996    0.0000 C   0  0
   17.0497    9.5881    0.0000 C   0  0
   16.3312    9.9996    0.0000 C   0  0
   15.6128    9.5881    0.0000 C   0  0
   14.8944    9.9996    0.0000 C   0  0
   14.1760    9.5881    0.0000 C   0  0
   13.4575    9.9996    0.0000 C   0  0
   12.7391    9.5881    0.0000 C   0  0
   12.0207    9.9996    0.0000 C   0  0
   11.3022    9.5881    0.0000 C   0  0
   10.5838    9.9996    0.0000 C   0  0
    9.8654    9.5881    0.0000 C   0  0
    9.1469    9.9996    0.0000 C   0  0
    8.4285    9.5881    0.0000 C   0  0
    7.7101    9.9996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010228

> <Synonyms>
LMGL03010228

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010228

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23005

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4344    7.3748    0.0000 C   0  0
   18.7167    6.9617    0.0000 C   0  0  1  0  0  0
   17.9993    7.3748    0.0000 C   0  0
   17.2816    6.9617    0.0000 O   0  0
   16.5642    7.3748    0.0000 C   0  0
   16.5642    8.2041    0.0000 O   0  0
   18.3020    6.2442    0.0000 O   0  0
   17.5845    5.8295    0.0000 C   0  0
   17.5845    5.0000    0.0000 O   0  0
   16.8671    6.2442    0.0000 C   0  0
   15.8467    6.9617    0.0000 C   0  0
   19.4344    8.2034    0.0000 O   0  0
   20.0202    8.7893    0.0000 C   0  0
   20.0202    9.6179    0.0000 C   0  0
   20.7378    8.3750    0.0000 O   0  0
   16.1441    5.8295    0.0000 C   0  0
   15.4210    6.2442    0.0000 C   0  0
   14.6978    5.8295    0.0000 C   0  0
   13.9747    6.2442    0.0000 C   0  0
   13.2516    5.8295    0.0000 C   0  0
   12.5285    6.2442    0.0000 C   0  0
   11.8054    5.8295    0.0000 C   0  0
   11.0822    5.8295    0.0000 C   0  0
   10.3591    6.2442    0.0000 C   0  0
    9.6360    5.8295    0.0000 C   0  0
    8.9129    5.8295    0.0000 C   0  0
    8.1898    6.2442    0.0000 C   0  0
    7.4666    5.8295    0.0000 C   0  0
    6.7435    6.2442    0.0000 C   0  0
    6.0204    5.8295    0.0000 C   0  0
   15.1237    7.3748    0.0000 C   0  0
   14.4006    6.9617    0.0000 C   0  0
   13.6774    7.3748    0.0000 C   0  0
   12.9543    6.9617    0.0000 C   0  0
   12.2312    7.3748    0.0000 C   0  0
   11.5081    6.9617    0.0000 C   0  0
   10.7850    7.3748    0.0000 C   0  0
   10.0618    7.3748    0.0000 C   0  0
    9.3387    6.9617    0.0000 C   0  0
    8.6156    7.3748    0.0000 C   0  0
    7.8925    7.3748    0.0000 C   0  0
    7.1694    6.9617    0.0000 C   0  0
    6.4462    7.3748    0.0000 C   0  0
    5.7231    6.9617    0.0000 C   0  0
    5.0000    7.3748    0.0000 C   0  0
   19.2977   10.0322    0.0000 C   0  0
   18.5746    9.6180    0.0000 C   0  0
   17.8514   10.0322    0.0000 C   0  0
   17.1283    9.6180    0.0000 C   0  0
   16.4052   10.0322    0.0000 C   0  0
   15.6821    9.6180    0.0000 C   0  0
   14.9590   10.0322    0.0000 C   0  0
   14.2358    9.6180    0.0000 C   0  0
   13.5127   10.0322    0.0000 C   0  0
   12.7896    9.6180    0.0000 C   0  0
   12.0665   10.0322    0.0000 C   0  0
   11.3434    9.6180    0.0000 C   0  0
   10.6202   10.0322    0.0000 C   0  0
    9.8971    9.6180    0.0000 C   0  0
    9.1740   10.0322    0.0000 C   0  0
    8.4509    9.6180    0.0000 C   0  0
    7.7278   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010229

> <Synonyms>
LMGL03010229

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010229

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23006

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3104    7.3545    0.0000 C   0  0
   18.5989    6.9448    0.0000 C   0  0  1  0  0  0
   17.8877    7.3545    0.0000 C   0  0
   17.1761    6.9448    0.0000 O   0  0
   16.4649    7.3545    0.0000 C   0  0
   16.4649    8.1766    0.0000 O   0  0
   18.1878    6.2335    0.0000 O   0  0
   17.4764    5.8224    0.0000 C   0  0
   17.4764    5.0000    0.0000 O   0  0
   16.7652    6.2335    0.0000 C   0  0
   15.7536    6.9448    0.0000 C   0  0
   19.3104    8.1759    0.0000 O   0  0
   19.8912    8.7568    0.0000 C   0  0
   19.8912    9.5783    0.0000 C   0  0
   20.6027    8.3460    0.0000 O   0  0
   16.0484    5.8224    0.0000 C   0  0
   15.3315    6.2335    0.0000 C   0  0
   14.6146    5.8224    0.0000 C   0  0
   13.8977    6.2335    0.0000 C   0  0
   13.1807    5.8224    0.0000 C   0  0
   12.4638    6.2335    0.0000 C   0  0
   11.7469    5.8224    0.0000 C   0  0
   11.0300    6.2335    0.0000 C   0  0
   10.3131    5.8224    0.0000 C   0  0
    9.5962    6.2335    0.0000 C   0  0
    8.8793    5.8224    0.0000 C   0  0
    8.1624    6.2335    0.0000 C   0  0
    7.4455    5.8224    0.0000 C   0  0
    6.7286    6.2335    0.0000 C   0  0
    6.0116    5.8224    0.0000 C   0  0
    5.2947    6.2335    0.0000 C   0  0
   15.0367    7.3545    0.0000 C   0  0
   14.3198    6.9448    0.0000 C   0  0
   13.6029    7.3545    0.0000 C   0  0
   12.8860    6.9448    0.0000 C   0  0
   12.1691    7.3545    0.0000 C   0  0
   11.4522    6.9448    0.0000 C   0  0
   10.7353    7.3545    0.0000 C   0  0
   10.0184    6.9448    0.0000 C   0  0
    9.3015    7.3545    0.0000 C   0  0
    8.5846    6.9448    0.0000 C   0  0
    7.8676    7.3545    0.0000 C   0  0
    7.1507    6.9448    0.0000 C   0  0
    6.4338    7.3545    0.0000 C   0  0
    5.7169    6.9448    0.0000 C   0  0
    5.0000    7.3545    0.0000 C   0  0
   19.1749    9.9890    0.0000 C   0  0
   18.4580    9.5784    0.0000 C   0  0
   17.7411    9.9890    0.0000 C   0  0
   17.0242    9.5784    0.0000 C   0  0
   16.3073    9.9890    0.0000 C   0  0
   15.5904    9.5784    0.0000 C   0  0
   14.8735    9.9890    0.0000 C   0  0
   14.1565    9.5784    0.0000 C   0  0
   13.4396    9.9890    0.0000 C   0  0
   12.7227    9.5784    0.0000 C   0  0
   12.0058    9.9890    0.0000 C   0  0
   11.2889    9.5784    0.0000 C   0  0
   10.5720    9.9890    0.0000 C   0  0
    9.8551    9.5784    0.0000 C   0  0
    9.1382    9.9890    0.0000 C   0  0
    8.4213    9.5784    0.0000 C   0  0
    7.7043    9.9890    0.0000 C   0  0
    6.9874    9.5784    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010232

> <Synonyms>
LMGL03010232

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010232

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23007

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4017    7.3695    0.0000 C   0  0
   18.6856    6.9572    0.0000 C   0  0  1  0  0  0
   17.9698    7.3695    0.0000 C   0  0
   17.2538    6.9572    0.0000 O   0  0
   16.5380    7.3695    0.0000 C   0  0
   16.5380    8.1969    0.0000 O   0  0
   18.2718    6.2413    0.0000 O   0  0
   17.5560    5.8276    0.0000 C   0  0
   17.5560    5.0000    0.0000 O   0  0
   16.8402    6.2413    0.0000 C   0  0
   15.8221    6.9572    0.0000 C   0  0
   19.4017    8.1962    0.0000 O   0  0
   19.9862    8.7808    0.0000 C   0  0
   19.9862    9.6075    0.0000 C   0  0
   20.7021    8.3673    0.0000 O   0  0
   16.1188    5.8276    0.0000 C   0  0
   15.3973    6.2413    0.0000 C   0  0
   14.6759    5.8276    0.0000 C   0  0
   13.9544    6.2413    0.0000 C   0  0
   13.2329    5.8276    0.0000 C   0  0
   12.5114    6.2413    0.0000 C   0  0
   11.7899    5.8276    0.0000 C   0  0
   11.0685    5.8276    0.0000 C   0  0
   10.3470    6.2413    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9040    5.8276    0.0000 C   0  0
    8.1825    6.2413    0.0000 C   0  0
    7.4611    5.8276    0.0000 C   0  0
    6.7396    6.2413    0.0000 C   0  0
    6.0181    5.8276    0.0000 C   0  0
   15.1007    7.3695    0.0000 C   0  0
   14.3793    6.9572    0.0000 C   0  0
   13.6578    7.3695    0.0000 C   0  0
   12.9363    6.9572    0.0000 C   0  0
   12.2148    7.3695    0.0000 C   0  0
   11.4933    6.9572    0.0000 C   0  0
   10.7718    7.3695    0.0000 C   0  0
   10.0504    7.3695    0.0000 C   0  0
    9.3289    6.9572    0.0000 C   0  0
    8.6074    7.3695    0.0000 C   0  0
    7.8859    6.9572    0.0000 C   0  0
    7.1644    7.3695    0.0000 C   0  0
    6.4430    6.9572    0.0000 C   0  0
    5.7215    7.3695    0.0000 C   0  0
    5.0000    6.9572    0.0000 C   0  0
   19.2653   10.0208    0.0000 C   0  0
   18.5438    9.6076    0.0000 C   0  0
   17.8223   10.0208    0.0000 C   0  0
   17.1008    9.6076    0.0000 C   0  0
   16.3794   10.0208    0.0000 C   0  0
   15.6579    9.6076    0.0000 C   0  0
   14.9364   10.0208    0.0000 C   0  0
   14.2149    9.6076    0.0000 C   0  0
   13.4934   10.0208    0.0000 C   0  0
   12.7720    9.6076    0.0000 C   0  0
   12.0505   10.0208    0.0000 C   0  0
   11.3290    9.6076    0.0000 C   0  0
   10.6075   10.0208    0.0000 C   0  0
    9.8860    9.6076    0.0000 C   0  0
    9.1645   10.0208    0.0000 C   0  0
    8.4431    9.6076    0.0000 C   0  0
    7.7216   10.0208    0.0000 C   0  0
    7.0001    9.6076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010233

> <Synonyms>
LMGL03010233

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010233

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23008

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4018    7.3695    0.0000 C   0  0
   18.6857    6.9572    0.0000 C   0  0  1  0  0  0
   17.9699    7.3695    0.0000 C   0  0
   17.2539    6.9572    0.0000 O   0  0
   16.5381    7.3695    0.0000 C   0  0
   16.5381    8.1969    0.0000 O   0  0
   18.2720    6.2414    0.0000 O   0  0
   17.5561    5.8276    0.0000 C   0  0
   17.5561    5.0000    0.0000 O   0  0
   16.8403    6.2414    0.0000 C   0  0
   15.8222    6.9572    0.0000 C   0  0
   19.4018    8.1962    0.0000 O   0  0
   19.9863    8.7808    0.0000 C   0  0
   19.9863    9.6075    0.0000 C   0  0
   20.7023    8.3673    0.0000 O   0  0
   16.1189    5.8276    0.0000 C   0  0
   15.3974    6.2414    0.0000 C   0  0
   14.6760    5.8276    0.0000 C   0  0
   13.9545    6.2414    0.0000 C   0  0
   13.2330    5.8276    0.0000 C   0  0
   12.5115    6.2414    0.0000 C   0  0
   11.7900    5.8276    0.0000 C   0  0
   11.0685    5.8276    0.0000 C   0  0
   10.3470    6.2414    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9041    5.8276    0.0000 C   0  0
    8.1826    6.2414    0.0000 C   0  0
    7.4611    5.8276    0.0000 C   0  0
    6.7396    6.2414    0.0000 C   0  0
    6.0181    5.8276    0.0000 C   0  0
   15.1008    7.3695    0.0000 C   0  0
   14.3793    6.9572    0.0000 C   0  0
   13.6579    7.3695    0.0000 C   0  0
   12.9364    6.9572    0.0000 C   0  0
   12.2149    7.3695    0.0000 C   0  0
   11.4934    6.9572    0.0000 C   0  0
   10.7719    7.3695    0.0000 C   0  0
   10.0504    6.9572    0.0000 C   0  0
    9.3289    7.3695    0.0000 C   0  0
    8.6074    6.9572    0.0000 C   0  0
    7.8860    7.3695    0.0000 C   0  0
    7.1645    6.9572    0.0000 C   0  0
    6.4430    7.3695    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3695    0.0000 C   0  0
   19.2654   10.0209    0.0000 C   0  0
   18.5439    9.6076    0.0000 C   0  0
   17.8224   10.0209    0.0000 C   0  0
   17.1010    9.6076    0.0000 C   0  0
   16.3795   10.0209    0.0000 C   0  0
   15.6580    9.6076    0.0000 C   0  0
   14.9365   10.0209    0.0000 C   0  0
   14.2150    9.6076    0.0000 C   0  0
   13.4935   10.0209    0.0000 C   0  0
   12.7720   10.0209    0.0000 C   0  0
   12.0505    9.6076    0.0000 C   0  0
   11.3291   10.0209    0.0000 C   0  0
   10.6076    9.6076    0.0000 C   0  0
    9.8861   10.0209    0.0000 C   0  0
    9.1646    9.6076    0.0000 C   0  0
    8.4431   10.0209    0.0000 C   0  0
    7.7216    9.6076    0.0000 C   0  0
    7.0001   10.0209    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010236

> <Synonyms>
LMGL03010236

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010236

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23009

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4016    7.3695    0.0000 C   0  0
   18.6855    6.9572    0.0000 C   0  0  1  0  0  0
   17.9698    7.3695    0.0000 C   0  0
   17.2537    6.9572    0.0000 O   0  0
   16.5379    7.3695    0.0000 C   0  0
   16.5379    8.1968    0.0000 O   0  0
   18.2718    6.2413    0.0000 O   0  0
   17.5559    5.8276    0.0000 C   0  0
   17.5559    5.0000    0.0000 O   0  0
   16.8401    6.2413    0.0000 C   0  0
   15.8221    6.9572    0.0000 C   0  0
   19.4016    8.1961    0.0000 O   0  0
   19.9861    8.7807    0.0000 C   0  0
   19.9861    9.6074    0.0000 C   0  0
   20.7021    8.3673    0.0000 O   0  0
   16.1188    5.8276    0.0000 C   0  0
   15.3973    6.2413    0.0000 C   0  0
   14.6758    5.8276    0.0000 C   0  0
   13.9543    6.2413    0.0000 C   0  0
   13.2329    5.8276    0.0000 C   0  0
   12.5114    6.2413    0.0000 C   0  0
   11.7899    5.8276    0.0000 C   0  0
   11.0684    5.8276    0.0000 C   0  0
   10.3469    6.2413    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9040    6.2413    0.0000 C   0  0
    8.1825    5.8276    0.0000 C   0  0
    7.4610    6.2413    0.0000 C   0  0
    6.7396    5.8276    0.0000 C   0  0
    6.0181    6.2413    0.0000 C   0  0
   15.1007    7.3695    0.0000 C   0  0
   14.3792    6.9572    0.0000 C   0  0
   13.6577    7.3695    0.0000 C   0  0
   12.9363    6.9572    0.0000 C   0  0
   12.2148    7.3695    0.0000 C   0  0
   11.4933    6.9572    0.0000 C   0  0
   10.7718    7.3695    0.0000 C   0  0
   10.0503    7.3695    0.0000 C   0  0
    9.3289    6.9572    0.0000 C   0  0
    8.6074    7.3695    0.0000 C   0  0
    7.8859    6.9572    0.0000 C   0  0
    7.1644    7.3695    0.0000 C   0  0
    6.4430    6.9572    0.0000 C   0  0
    5.7215    7.3695    0.0000 C   0  0
    5.0000    6.9572    0.0000 C   0  0
   19.2652   10.0208    0.0000 C   0  0
   18.5437    9.6075    0.0000 C   0  0
   17.8223   10.0208    0.0000 C   0  0
   17.1008    9.6075    0.0000 C   0  0
   16.3793   10.0208    0.0000 C   0  0
   15.6578    9.6075    0.0000 C   0  0
   14.9363   10.0208    0.0000 C   0  0
   14.2149    9.6075    0.0000 C   0  0
   13.4934   10.0208    0.0000 C   0  0
   12.7719   10.0208    0.0000 C   0  0
   12.0504    9.6075    0.0000 C   0  0
   11.3290   10.0208    0.0000 C   0  0
   10.6075    9.6075    0.0000 C   0  0
    9.8860   10.0208    0.0000 C   0  0
    9.1645    9.6075    0.0000 C   0  0
    8.4431   10.0208    0.0000 C   0  0
    7.7216    9.6075    0.0000 C   0  0
    7.0001   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010237

> <Synonyms>
LMGL03010237

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010237

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23010

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.0751    7.3644    0.0000 C   0  0
   18.3605    6.9531    0.0000 C   0  0  1  0  0  0
   17.6463    7.3644    0.0000 C   0  0
   16.9317    6.9531    0.0000 O   0  0
   16.2175    7.3644    0.0000 C   0  0
   16.2175    8.1901    0.0000 O   0  0
   17.9477    6.2387    0.0000 O   0  0
   17.2333    5.8258    0.0000 C   0  0
   17.2333    5.0000    0.0000 O   0  0
   16.5191    6.2387    0.0000 C   0  0
   15.5031    6.9531    0.0000 C   0  0
   19.0751    8.1894    0.0000 O   0  0
   19.6583    8.7727    0.0000 C   0  0
   19.6583    9.5977    0.0000 C   0  0
   20.3728    8.3602    0.0000 O   0  0
   15.7992    5.8258    0.0000 C   0  0
   15.0793    6.2387    0.0000 C   0  0
   14.3593    5.8258    0.0000 C   0  0
   13.6394    6.2387    0.0000 C   0  0
   12.9194    5.8258    0.0000 C   0  0
   12.1995    6.2387    0.0000 C   0  0
   11.4795    5.8258    0.0000 C   0  0
   10.7596    6.2387    0.0000 C   0  0
   10.0396    5.8258    0.0000 C   0  0
    9.3197    6.2387    0.0000 C   0  0
    8.5997    5.8258    0.0000 C   0  0
    7.8798    6.2387    0.0000 C   0  0
    7.1598    5.8258    0.0000 C   0  0
    6.4399    6.2387    0.0000 C   0  0
    5.7199    5.8258    0.0000 C   0  0
    5.0000    6.2387    0.0000 C   0  0
   14.7833    7.3644    0.0000 C   0  0
   14.0633    6.9531    0.0000 C   0  0
   13.3434    7.3644    0.0000 C   0  0
   12.6234    6.9531    0.0000 C   0  0
   11.9035    7.3644    0.0000 C   0  0
   11.1835    6.9531    0.0000 C   0  0
   10.4636    7.3644    0.0000 C   0  0
    9.7437    6.9531    0.0000 C   0  0
    9.0237    7.3644    0.0000 C   0  0
    8.3038    6.9531    0.0000 C   0  0
    7.5838    7.3644    0.0000 C   0  0
    6.8639    6.9531    0.0000 C   0  0
    6.1439    7.3644    0.0000 C   0  0
    5.4240    6.9531    0.0000 C   0  0
   18.9390   10.0101    0.0000 C   0  0
   18.2190    9.5978    0.0000 C   0  0
   17.4991   10.0101    0.0000 C   0  0
   16.7791    9.5978    0.0000 C   0  0
   16.0592   10.0101    0.0000 C   0  0
   15.3392    9.5978    0.0000 C   0  0
   14.6193   10.0101    0.0000 C   0  0
   13.8993    9.5978    0.0000 C   0  0
   13.1794   10.0101    0.0000 C   0  0
   12.4595   10.0101    0.0000 C   0  0
   11.7395    9.5978    0.0000 C   0  0
   11.0196   10.0101    0.0000 C   0  0
   10.2996   10.0101    0.0000 C   0  0
    9.5797    9.5978    0.0000 C   0  0
    8.8597   10.0101    0.0000 C   0  0
    8.1398    9.5978    0.0000 C   0  0
    7.4198   10.0101    0.0000 C   0  0
    6.6999    9.5978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010238

> <Synonyms>
LMGL03010238

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010238

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23011

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7409    7.3800    0.0000 C   0  0
   18.0216    6.9659    0.0000 C   0  0  1  0  0  0
   17.3027    7.3800    0.0000 C   0  0
   16.5834    6.9659    0.0000 O   0  0
   15.8645    7.3800    0.0000 C   0  0
   15.8645    8.2110    0.0000 O   0  0
   17.6060    6.2469    0.0000 O   0  0
   16.8870    5.8313    0.0000 C   0  0
   16.8870    5.0000    0.0000 O   0  0
   16.1680    6.2469    0.0000 C   0  0
   15.1454    6.9659    0.0000 C   0  0
   18.7409    8.2103    0.0000 O   0  0
   19.3280    8.7975    0.0000 C   0  0
   19.3280    9.6279    0.0000 C   0  0
   20.0471    8.3822    0.0000 O   0  0
   15.4435    5.8313    0.0000 C   0  0
   14.7188    6.2469    0.0000 C   0  0
   13.9941    5.8313    0.0000 C   0  0
   13.2694    6.2469    0.0000 C   0  0
   12.5447    5.8313    0.0000 C   0  0
   11.8201    6.2469    0.0000 C   0  0
   11.0954    5.8313    0.0000 C   0  0
   10.3707    5.8313    0.0000 C   0  0
    9.6460    6.2469    0.0000 C   0  0
    8.9213    5.8313    0.0000 C   0  0
    8.1966    5.8313    0.0000 C   0  0
    7.4720    6.2469    0.0000 C   0  0
    6.7473    5.8313    0.0000 C   0  0
    6.0226    6.2469    0.0000 C   0  0
    5.2979    5.8313    0.0000 C   0  0
   14.4209    7.3800    0.0000 C   0  0
   13.6962    6.9659    0.0000 C   0  0
   12.9715    7.3800    0.0000 C   0  0
   12.2468    6.9659    0.0000 C   0  0
   11.5221    7.3800    0.0000 C   0  0
   10.7975    6.9659    0.0000 C   0  0
   10.0728    7.3800    0.0000 C   0  0
    9.3481    7.3800    0.0000 C   0  0
    8.6234    6.9659    0.0000 C   0  0
    7.8987    7.3800    0.0000 C   0  0
    7.1740    6.9659    0.0000 C   0  0
    6.4494    7.3800    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3800    0.0000 C   0  0
   18.6039   10.0431    0.0000 C   0  0
   17.8792    9.6280    0.0000 C   0  0
   17.1545   10.0431    0.0000 C   0  0
   16.4298    9.6280    0.0000 C   0  0
   15.7052   10.0431    0.0000 C   0  0
   14.9805    9.6280    0.0000 C   0  0
   14.2558   10.0431    0.0000 C   0  0
   13.5311    9.6280    0.0000 C   0  0
   12.8064   10.0431    0.0000 C   0  0
   12.0817   10.0431    0.0000 C   0  0
   11.3571    9.6280    0.0000 C   0  0
   10.6324   10.0431    0.0000 C   0  0
    9.9077   10.0431    0.0000 C   0  0
    9.1830    9.6280    0.0000 C   0  0
    8.4583   10.0431    0.0000 C   0  0
    7.7337    9.6280    0.0000 C   0  0
    7.0090   10.0431    0.0000 C   0  0
    6.2843    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010239

> <Synonyms>
LMGL03010239

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010239

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23012

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4017    7.3695    0.0000 C   0  0
   18.6857    6.9572    0.0000 C   0  0  1  0  0  0
   17.9699    7.3695    0.0000 C   0  0
   17.2538    6.9572    0.0000 O   0  0
   16.5380    7.3695    0.0000 C   0  0
   16.5380    8.1969    0.0000 O   0  0
   18.2719    6.2414    0.0000 O   0  0
   17.5560    5.8276    0.0000 C   0  0
   17.5560    5.0000    0.0000 O   0  0
   16.8403    6.2414    0.0000 C   0  0
   15.8222    6.9572    0.0000 C   0  0
   19.4017    8.1962    0.0000 O   0  0
   19.9862    8.7808    0.0000 C   0  0
   19.9862    9.6075    0.0000 C   0  0
   20.7022    8.3673    0.0000 O   0  0
   16.1189    5.8276    0.0000 C   0  0
   15.3974    6.2414    0.0000 C   0  0
   14.6759    5.8276    0.0000 C   0  0
   13.9544    6.2414    0.0000 C   0  0
   13.2329    5.8276    0.0000 C   0  0
   12.5115    6.2414    0.0000 C   0  0
   11.7900    5.8276    0.0000 C   0  0
   11.0685    5.8276    0.0000 C   0  0
   10.3470    6.2414    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9040    6.2414    0.0000 C   0  0
    8.1825    5.8276    0.0000 C   0  0
    7.4611    6.2414    0.0000 C   0  0
    6.7396    5.8276    0.0000 C   0  0
    6.0181    6.2414    0.0000 C   0  0
   15.1008    7.3695    0.0000 C   0  0
   14.3793    6.9572    0.0000 C   0  0
   13.6578    7.3695    0.0000 C   0  0
   12.9363    6.9572    0.0000 C   0  0
   12.2148    7.3695    0.0000 C   0  0
   11.4934    6.9572    0.0000 C   0  0
   10.7719    7.3695    0.0000 C   0  0
   10.0504    6.9572    0.0000 C   0  0
    9.3289    7.3695    0.0000 C   0  0
    8.6074    6.9572    0.0000 C   0  0
    7.8859    7.3695    0.0000 C   0  0
    7.1645    6.9572    0.0000 C   0  0
    6.4430    7.3695    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3695    0.0000 C   0  0
   19.2653   10.0208    0.0000 C   0  0
   18.5439    9.6076    0.0000 C   0  0
   17.8224   10.0208    0.0000 C   0  0
   17.1009    9.6076    0.0000 C   0  0
   16.3794   10.0208    0.0000 C   0  0
   15.6579    9.6076    0.0000 C   0  0
   14.9364   10.0208    0.0000 C   0  0
   14.2150    9.6076    0.0000 C   0  0
   13.4935   10.0208    0.0000 C   0  0
   12.7720   10.0208    0.0000 C   0  0
   12.0505    9.6076    0.0000 C   0  0
   11.3290   10.0208    0.0000 C   0  0
   10.6075   10.0208    0.0000 C   0  0
    9.8861    9.6076    0.0000 C   0  0
    9.1646   10.0208    0.0000 C   0  0
    8.4431    9.6076    0.0000 C   0  0
    7.7216   10.0208    0.0000 C   0  0
    7.0001    9.6076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010240

> <Synonyms>
LMGL03010240

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010240

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23013

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7410    7.3800    0.0000 C   0  0
   18.0217    6.9659    0.0000 C   0  0  1  0  0  0
   17.3028    7.3800    0.0000 C   0  0
   16.5835    6.9659    0.0000 O   0  0
   15.8646    7.3800    0.0000 C   0  0
   15.8646    8.2111    0.0000 O   0  0
   17.6062    6.2469    0.0000 O   0  0
   16.8871    5.8313    0.0000 C   0  0
   16.8871    5.0000    0.0000 O   0  0
   16.1681    6.2469    0.0000 C   0  0
   15.1455    6.9659    0.0000 C   0  0
   18.7410    8.2104    0.0000 O   0  0
   19.3281    8.7976    0.0000 C   0  0
   19.3281    9.6279    0.0000 C   0  0
   20.0472    8.3823    0.0000 O   0  0
   15.4436    5.8313    0.0000 C   0  0
   14.7189    6.2469    0.0000 C   0  0
   13.9942    5.8313    0.0000 C   0  0
   13.2695    6.2469    0.0000 C   0  0
   12.5448    5.8313    0.0000 C   0  0
   11.8201    6.2469    0.0000 C   0  0
   11.0954    5.8313    0.0000 C   0  0
   10.3707    5.8313    0.0000 C   0  0
    9.6461    6.2469    0.0000 C   0  0
    8.9214    5.8313    0.0000 C   0  0
    8.1967    5.8313    0.0000 C   0  0
    7.4720    6.2469    0.0000 C   0  0
    6.7473    5.8313    0.0000 C   0  0
    6.0226    6.2469    0.0000 C   0  0
    5.2979    5.8313    0.0000 C   0  0
   14.4209    7.3800    0.0000 C   0  0
   13.6963    6.9659    0.0000 C   0  0
   12.9716    7.3800    0.0000 C   0  0
   12.2469    6.9659    0.0000 C   0  0
   11.5222    7.3800    0.0000 C   0  0
   10.7975    6.9659    0.0000 C   0  0
   10.0728    7.3800    0.0000 C   0  0
    9.3481    6.9659    0.0000 C   0  0
    8.6234    7.3800    0.0000 C   0  0
    7.8988    6.9659    0.0000 C   0  0
    7.1741    7.3800    0.0000 C   0  0
    6.4494    6.9659    0.0000 C   0  0
    5.7247    7.3800    0.0000 C   0  0
    5.0000    6.9659    0.0000 C   0  0
   18.6040   10.0431    0.0000 C   0  0
   17.8793    9.6280    0.0000 C   0  0
   17.1546   10.0431    0.0000 C   0  0
   16.4299    9.6280    0.0000 C   0  0
   15.7053   10.0431    0.0000 C   0  0
   14.9806    9.6280    0.0000 C   0  0
   14.2559    9.6280    0.0000 C   0  0
   13.5312   10.0431    0.0000 C   0  0
   12.8065    9.6280    0.0000 C   0  0
   12.0818    9.6280    0.0000 C   0  0
   11.3571   10.0431    0.0000 C   0  0
   10.6324    9.6280    0.0000 C   0  0
    9.9078    9.6280    0.0000 C   0  0
    9.1831   10.0431    0.0000 C   0  0
    8.4584    9.6280    0.0000 C   0  0
    7.7337   10.0431    0.0000 C   0  0
    7.0090    9.6280    0.0000 C   0  0
    6.2843   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010241

> <Synonyms>
LMGL03010241

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010241

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23014

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7408    7.3800    0.0000 C   0  0
   18.0216    6.9659    0.0000 C   0  0  1  0  0  0
   17.3026    7.3800    0.0000 C   0  0
   16.5834    6.9659    0.0000 O   0  0
   15.8644    7.3800    0.0000 C   0  0
   15.8644    8.2110    0.0000 O   0  0
   17.6060    6.2468    0.0000 O   0  0
   16.8869    5.8313    0.0000 C   0  0
   16.8869    5.0000    0.0000 O   0  0
   16.1680    6.2468    0.0000 C   0  0
   15.1454    6.9659    0.0000 C   0  0
   18.7408    8.2103    0.0000 O   0  0
   19.3279    8.7975    0.0000 C   0  0
   19.3279    9.6279    0.0000 C   0  0
   20.0470    8.3822    0.0000 O   0  0
   15.4434    5.8313    0.0000 C   0  0
   14.7187    6.2468    0.0000 C   0  0
   13.9941    5.8313    0.0000 C   0  0
   13.2694    6.2468    0.0000 C   0  0
   12.5447    5.8313    0.0000 C   0  0
   11.8200    6.2468    0.0000 C   0  0
   11.0953    5.8313    0.0000 C   0  0
   10.3707    5.8313    0.0000 C   0  0
    9.6460    6.2468    0.0000 C   0  0
    8.9213    5.8313    0.0000 C   0  0
    8.1966    6.2468    0.0000 C   0  0
    7.4720    5.8313    0.0000 C   0  0
    6.7473    6.2468    0.0000 C   0  0
    6.0226    5.8313    0.0000 C   0  0
    5.2979    6.2468    0.0000 C   0  0
   14.4208    7.3800    0.0000 C   0  0
   13.6961    6.9659    0.0000 C   0  0
   12.9715    7.3800    0.0000 C   0  0
   12.2468    6.9659    0.0000 C   0  0
   11.5221    7.3800    0.0000 C   0  0
   10.7974    6.9659    0.0000 C   0  0
   10.0727    7.3800    0.0000 C   0  0
    9.3481    7.3800    0.0000 C   0  0
    8.6234    6.9659    0.0000 C   0  0
    7.8987    7.3800    0.0000 C   0  0
    7.1740    6.9659    0.0000 C   0  0
    6.4494    7.3800    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3800    0.0000 C   0  0
   18.6038   10.0431    0.0000 C   0  0
   17.8791    9.6280    0.0000 C   0  0
   17.1545   10.0431    0.0000 C   0  0
   16.4298    9.6280    0.0000 C   0  0
   15.7051   10.0431    0.0000 C   0  0
   14.9804    9.6280    0.0000 C   0  0
   14.2557    9.6280    0.0000 C   0  0
   13.5311   10.0431    0.0000 C   0  0
   12.8064    9.6280    0.0000 C   0  0
   12.0817    9.6280    0.0000 C   0  0
   11.3570   10.0431    0.0000 C   0  0
   10.6324    9.6280    0.0000 C   0  0
    9.9077    9.6280    0.0000 C   0  0
    9.1830   10.0431    0.0000 C   0  0
    8.4583    9.6280    0.0000 C   0  0
    7.7336   10.0431    0.0000 C   0  0
    7.0090    9.6280    0.0000 C   0  0
    6.2843   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010242

> <Synonyms>
LMGL03010242

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010242

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23015

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4017    7.3695    0.0000 C   0  0
   18.6856    6.9572    0.0000 C   0  0  1  0  0  0
   17.9698    7.3695    0.0000 C   0  0
   17.2537    6.9572    0.0000 O   0  0
   16.5380    7.3695    0.0000 C   0  0
   16.5380    8.1969    0.0000 O   0  0
   18.2718    6.2413    0.0000 O   0  0
   17.5560    5.8276    0.0000 C   0  0
   17.5560    5.0000    0.0000 O   0  0
   16.8402    6.2413    0.0000 C   0  0
   15.8221    6.9572    0.0000 C   0  0
   19.4017    8.1962    0.0000 O   0  0
   19.9862    8.7808    0.0000 C   0  0
   19.9862    9.6075    0.0000 C   0  0
   20.7021    8.3673    0.0000 O   0  0
   16.1188    5.8276    0.0000 C   0  0
   15.3973    6.2413    0.0000 C   0  0
   14.6759    5.8276    0.0000 C   0  0
   13.9544    6.2413    0.0000 C   0  0
   13.2329    5.8276    0.0000 C   0  0
   12.5114    6.2413    0.0000 C   0  0
   11.7899    5.8276    0.0000 C   0  0
   11.0685    6.2413    0.0000 C   0  0
   10.3470    5.8276    0.0000 C   0  0
    9.6255    6.2413    0.0000 C   0  0
    8.9040    5.8276    0.0000 C   0  0
    8.1825    6.2413    0.0000 C   0  0
    7.4611    5.8276    0.0000 C   0  0
    6.7396    6.2413    0.0000 C   0  0
    6.0181    5.8276    0.0000 C   0  0
   15.1007    7.3695    0.0000 C   0  0
   14.3793    6.9572    0.0000 C   0  0
   13.6578    7.3695    0.0000 C   0  0
   12.9363    6.9572    0.0000 C   0  0
   12.2148    7.3695    0.0000 C   0  0
   11.4933    6.9572    0.0000 C   0  0
   10.7718    7.3695    0.0000 C   0  0
   10.0504    6.9572    0.0000 C   0  0
    9.3289    7.3695    0.0000 C   0  0
    8.6074    6.9572    0.0000 C   0  0
    7.8859    7.3695    0.0000 C   0  0
    7.1644    6.9572    0.0000 C   0  0
    6.4430    7.3695    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3695    0.0000 C   0  0
   19.2653   10.0208    0.0000 C   0  0
   18.5438    9.6076    0.0000 C   0  0
   17.8223   10.0208    0.0000 C   0  0
   17.1008    9.6076    0.0000 C   0  0
   16.3794   10.0208    0.0000 C   0  0
   15.6579    9.6076    0.0000 C   0  0
   14.9364    9.6076    0.0000 C   0  0
   14.2149   10.0208    0.0000 C   0  0
   13.4934    9.6076    0.0000 C   0  0
   12.7720    9.6076    0.0000 C   0  0
   12.0505   10.0208    0.0000 C   0  0
   11.3290    9.6076    0.0000 C   0  0
   10.6075    9.6076    0.0000 C   0  0
    9.8860   10.0208    0.0000 C   0  0
    9.1645    9.6076    0.0000 C   0  0
    8.4431   10.0208    0.0000 C   0  0
    7.7216    9.6076    0.0000 C   0  0
    7.0001   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010243

> <Synonyms>
LMGL03010243

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010243

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23016

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7409    7.3800    0.0000 C   0  0
   18.0217    6.9659    0.0000 C   0  0  1  0  0  0
   17.3027    7.3800    0.0000 C   0  0
   16.5835    6.9659    0.0000 O   0  0
   15.8645    7.3800    0.0000 C   0  0
   15.8645    8.2111    0.0000 O   0  0
   17.6061    6.2469    0.0000 O   0  0
   16.8870    5.8313    0.0000 C   0  0
   16.8870    5.0000    0.0000 O   0  0
   16.1681    6.2469    0.0000 C   0  0
   15.1455    6.9659    0.0000 C   0  0
   18.7409    8.2104    0.0000 O   0  0
   19.3280    8.7976    0.0000 C   0  0
   19.3280    9.6279    0.0000 C   0  0
   20.0472    8.3823    0.0000 O   0  0
   15.4435    5.8313    0.0000 C   0  0
   14.7188    6.2469    0.0000 C   0  0
   13.9941    5.8313    0.0000 C   0  0
   13.2695    6.2469    0.0000 C   0  0
   12.5448    5.8313    0.0000 C   0  0
   11.8201    6.2469    0.0000 C   0  0
   11.0954    5.8313    0.0000 C   0  0
   10.3707    5.8313    0.0000 C   0  0
    9.6460    6.2469    0.0000 C   0  0
    8.9213    5.8313    0.0000 C   0  0
    8.1967    6.2469    0.0000 C   0  0
    7.4720    5.8313    0.0000 C   0  0
    6.7473    6.2469    0.0000 C   0  0
    6.0226    5.8313    0.0000 C   0  0
    5.2979    6.2469    0.0000 C   0  0
   14.4209    7.3800    0.0000 C   0  0
   13.6962    6.9659    0.0000 C   0  0
   12.9715    7.3800    0.0000 C   0  0
   12.2468    6.9659    0.0000 C   0  0
   11.5222    7.3800    0.0000 C   0  0
   10.7975    6.9659    0.0000 C   0  0
   10.0728    7.3800    0.0000 C   0  0
    9.3481    6.9659    0.0000 C   0  0
    8.6234    7.3800    0.0000 C   0  0
    7.8987    6.9659    0.0000 C   0  0
    7.1741    7.3800    0.0000 C   0  0
    6.4494    6.9659    0.0000 C   0  0
    5.7247    7.3800    0.0000 C   0  0
    5.0000    6.9659    0.0000 C   0  0
   18.6039   10.0431    0.0000 C   0  0
   17.8793    9.6280    0.0000 C   0  0
   17.1546   10.0431    0.0000 C   0  0
   16.4299   10.0431    0.0000 C   0  0
   15.7052    9.6280    0.0000 C   0  0
   14.9805   10.0431    0.0000 C   0  0
   14.2558   10.0431    0.0000 C   0  0
   13.5311    9.6280    0.0000 C   0  0
   12.8065   10.0431    0.0000 C   0  0
   12.0818   10.0431    0.0000 C   0  0
   11.3571    9.6280    0.0000 C   0  0
   10.6324   10.0431    0.0000 C   0  0
    9.9077   10.0431    0.0000 C   0  0
    9.1830    9.6280    0.0000 C   0  0
    8.4584   10.0431    0.0000 C   0  0
    7.7337    9.6280    0.0000 C   0  0
    7.0090   10.0431    0.0000 C   0  0
    6.2843    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010244

> <Synonyms>
LMGL03010244

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010244

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23017

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7407    7.3800    0.0000 C   0  0
   18.0215    6.9659    0.0000 C   0  0  1  0  0  0
   17.3026    7.3800    0.0000 C   0  0
   16.5833    6.9659    0.0000 O   0  0
   15.8644    7.3800    0.0000 C   0  0
   15.8644    8.2110    0.0000 O   0  0
   17.6059    6.2468    0.0000 O   0  0
   16.8869    5.8313    0.0000 C   0  0
   16.8869    5.0000    0.0000 O   0  0
   16.1679    6.2468    0.0000 C   0  0
   15.1453    6.9659    0.0000 C   0  0
   18.7407    8.2103    0.0000 O   0  0
   19.3278    8.7975    0.0000 C   0  0
   19.3278    9.6278    0.0000 C   0  0
   20.0470    8.3822    0.0000 O   0  0
   15.4434    5.8313    0.0000 C   0  0
   14.7187    6.2468    0.0000 C   0  0
   13.9940    5.8313    0.0000 C   0  0
   13.2693    6.2468    0.0000 C   0  0
   12.5447    5.8313    0.0000 C   0  0
   11.8200    6.2468    0.0000 C   0  0
   11.0953    5.8313    0.0000 C   0  0
   10.3706    6.2468    0.0000 C   0  0
    9.6460    5.8313    0.0000 C   0  0
    8.9213    6.2468    0.0000 C   0  0
    8.1966    5.8313    0.0000 C   0  0
    7.4719    6.2468    0.0000 C   0  0
    6.7473    5.8313    0.0000 C   0  0
    6.0226    6.2468    0.0000 C   0  0
    5.2979    5.8313    0.0000 C   0  0
   14.4208    7.3800    0.0000 C   0  0
   13.6961    6.9659    0.0000 C   0  0
   12.9714    7.3800    0.0000 C   0  0
   12.2467    6.9659    0.0000 C   0  0
   11.5221    7.3800    0.0000 C   0  0
   10.7974    6.9659    0.0000 C   0  0
   10.0727    7.3800    0.0000 C   0  0
    9.3480    7.3800    0.0000 C   0  0
    8.6234    6.9659    0.0000 C   0  0
    7.8987    7.3800    0.0000 C   0  0
    7.1740    6.9659    0.0000 C   0  0
    6.4493    7.3800    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3800    0.0000 C   0  0
   18.6037   10.0430    0.0000 C   0  0
   17.8791    9.6279    0.0000 C   0  0
   17.1544   10.0430    0.0000 C   0  0
   16.4297   10.0430    0.0000 C   0  0
   15.7050    9.6279    0.0000 C   0  0
   14.9804   10.0430    0.0000 C   0  0
   14.2557   10.0430    0.0000 C   0  0
   13.5310    9.6279    0.0000 C   0  0
   12.8064   10.0430    0.0000 C   0  0
   12.0817   10.0430    0.0000 C   0  0
   11.3570    9.6279    0.0000 C   0  0
   10.6323   10.0430    0.0000 C   0  0
    9.9077   10.0430    0.0000 C   0  0
    9.1830    9.6279    0.0000 C   0  0
    8.4583   10.0430    0.0000 C   0  0
    7.7336    9.6279    0.0000 C   0  0
    7.0090   10.0430    0.0000 C   0  0
    6.2843    9.6279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010245

> <Synonyms>
LMGL03010245

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010245

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23018

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7409    7.3800    0.0000 C   0  0
   18.0216    6.9659    0.0000 C   0  0  1  0  0  0
   17.3027    7.3800    0.0000 C   0  0
   16.5834    6.9659    0.0000 O   0  0
   15.8645    7.3800    0.0000 C   0  0
   15.8645    8.2110    0.0000 O   0  0
   17.6060    6.2469    0.0000 O   0  0
   16.8870    5.8313    0.0000 C   0  0
   16.8870    5.0000    0.0000 O   0  0
   16.1680    6.2469    0.0000 C   0  0
   15.1454    6.9659    0.0000 C   0  0
   18.7409    8.2103    0.0000 O   0  0
   19.3280    8.7975    0.0000 C   0  0
   19.3280    9.6279    0.0000 C   0  0
   20.0471    8.3822    0.0000 O   0  0
   15.4435    5.8313    0.0000 C   0  0
   14.7188    6.2469    0.0000 C   0  0
   13.9941    5.8313    0.0000 C   0  0
   13.2694    6.2469    0.0000 C   0  0
   12.5447    5.8313    0.0000 C   0  0
   11.8201    6.2469    0.0000 C   0  0
   11.0954    5.8313    0.0000 C   0  0
   10.3707    6.2469    0.0000 C   0  0
    9.6460    5.8313    0.0000 C   0  0
    8.9213    6.2469    0.0000 C   0  0
    8.1966    5.8313    0.0000 C   0  0
    7.4720    6.2469    0.0000 C   0  0
    6.7473    5.8313    0.0000 C   0  0
    6.0226    6.2469    0.0000 C   0  0
    5.2979    5.8313    0.0000 C   0  0
   14.4209    7.3800    0.0000 C   0  0
   13.6962    6.9659    0.0000 C   0  0
   12.9715    7.3800    0.0000 C   0  0
   12.2468    6.9659    0.0000 C   0  0
   11.5221    7.3800    0.0000 C   0  0
   10.7974    6.9659    0.0000 C   0  0
   10.0728    7.3800    0.0000 C   0  0
    9.3481    6.9659    0.0000 C   0  0
    8.6234    7.3800    0.0000 C   0  0
    7.8987    6.9659    0.0000 C   0  0
    7.1740    7.3800    0.0000 C   0  0
    6.4494    6.9659    0.0000 C   0  0
    5.7247    7.3800    0.0000 C   0  0
    5.0000    6.9659    0.0000 C   0  0
   18.6039   10.0431    0.0000 C   0  0
   17.8792    9.6280    0.0000 C   0  0
   17.1545   10.0431    0.0000 C   0  0
   16.4298   10.0431    0.0000 C   0  0
   15.7052    9.6280    0.0000 C   0  0
   14.9805   10.0431    0.0000 C   0  0
   14.2558   10.0431    0.0000 C   0  0
   13.5311    9.6280    0.0000 C   0  0
   12.8064   10.0431    0.0000 C   0  0
   12.0817   10.0431    0.0000 C   0  0
   11.3571    9.6280    0.0000 C   0  0
   10.6324   10.0431    0.0000 C   0  0
    9.9077   10.0431    0.0000 C   0  0
    9.1830    9.6280    0.0000 C   0  0
    8.4583   10.0431    0.0000 C   0  0
    7.7337   10.0431    0.0000 C   0  0
    7.0090    9.6280    0.0000 C   0  0
    6.2843   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010246

> <Synonyms>
LMGL03010246

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010246

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23019

> <Molecular_Formula>
C56H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.73634

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   18.8042    7.3910    0.0000 C   0  0
   18.0817    6.9750    0.0000 C   0  0  1  0  0  0
   17.3594    7.3910    0.0000 C   0  0
   16.6369    6.9750    0.0000 O   0  0
   15.9146    7.3910    0.0000 C   0  0
   15.9146    8.2259    0.0000 O   0  0
   17.6642    6.2526    0.0000 O   0  0
   16.9418    5.8351    0.0000 C   0  0
   16.9418    5.0000    0.0000 O   0  0
   16.2196    6.2526    0.0000 C   0  0
   15.1922    6.9750    0.0000 C   0  0
   18.8042    8.2251    0.0000 O   0  0
   19.3940    8.8150    0.0000 C   0  0
   19.3940    9.6492    0.0000 C   0  0
   20.1165    8.3978    0.0000 O   0  0
   15.4916    5.8351    0.0000 C   0  0
   14.7636    6.2526    0.0000 C   0  0
   14.0356    5.8351    0.0000 C   0  0
   13.3076    6.2526    0.0000 C   0  0
   12.5795    5.8351    0.0000 C   0  0
   11.8515    6.2526    0.0000 C   0  0
   11.1235    5.8351    0.0000 C   0  0
   10.3955    5.8351    0.0000 C   0  0
    9.6674    6.2526    0.0000 C   0  0
    8.9394    5.8351    0.0000 C   0  0
    8.2114    6.2526    0.0000 C   0  0
    7.4834    5.8351    0.0000 C   0  0
    6.7553    6.2526    0.0000 C   0  0
    6.0273    5.8351    0.0000 C   0  0
   14.4643    7.3910    0.0000 C   0  0
   13.7363    6.9750    0.0000 C   0  0
   13.0083    7.3910    0.0000 C   0  0
   12.2802    6.9750    0.0000 C   0  0
   11.5522    7.3910    0.0000 C   0  0
   10.8242    6.9750    0.0000 C   0  0
   10.0962    7.3910    0.0000 C   0  0
    9.3681    7.3910    0.0000 C   0  0
    8.6401    6.9750    0.0000 C   0  0
    7.9121    7.3910    0.0000 C   0  0
    7.1841    6.9750    0.0000 C   0  0
    6.4560    7.3910    0.0000 C   0  0
    5.7280    6.9750    0.0000 C   0  0
    5.0000    7.3910    0.0000 C   0  0
   18.6666   10.0663    0.0000 C   0  0
   17.9386    9.6493    0.0000 C   0  0
   17.2106   10.0663    0.0000 C   0  0
   16.4826   10.0663    0.0000 C   0  0
   15.7545    9.6493    0.0000 C   0  0
   15.0265   10.0663    0.0000 C   0  0
   14.2985   10.0663    0.0000 C   0  0
   13.5705    9.6493    0.0000 C   0  0
   12.8424   10.0663    0.0000 C   0  0
   12.1144   10.0663    0.0000 C   0  0
   11.3864    9.6493    0.0000 C   0  0
   10.6584   10.0663    0.0000 C   0  0
    9.9303   10.0663    0.0000 C   0  0
    9.2023    9.6493    0.0000 C   0  0
    8.4743   10.0663    0.0000 C   0  0
    7.7463   10.0663    0.0000 C   0  0
    7.0182    9.6493    0.0000 C   0  0
    6.2902   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010247

> <Synonyms>
LMGL03010247

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010247

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23020

> <Molecular_Formula>
C55H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
848.68939

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6233    7.3596    0.0000 C   0  0
   17.9102    6.9491    0.0000 C   0  0  1  0  0  0
   17.1974    7.3596    0.0000 C   0  0
   16.4843    6.9491    0.0000 O   0  0
   15.7715    7.3596    0.0000 C   0  0
   15.7715    8.1836    0.0000 O   0  0
   17.4982    6.2362    0.0000 O   0  0
   16.7853    5.8242    0.0000 C   0  0
   16.7853    5.0000    0.0000 O   0  0
   16.0725    6.2362    0.0000 C   0  0
   15.0586    6.9491    0.0000 C   0  0
   18.6233    8.1829    0.0000 O   0  0
   19.2054    8.7650    0.0000 C   0  0
   19.2054    9.5883    0.0000 C   0  0
   19.9184    8.3533    0.0000 O   0  0
   15.3541    5.8242    0.0000 C   0  0
   14.6356    6.2362    0.0000 C   0  0
   13.9172    5.8242    0.0000 C   0  0
   13.1987    6.2362    0.0000 C   0  0
   12.4802    5.8242    0.0000 C   0  0
   11.7617    6.2362    0.0000 C   0  0
   11.0432    5.8242    0.0000 C   0  0
   10.3248    5.8242    0.0000 C   0  0
    9.6063    6.2362    0.0000 C   0  0
    8.8878    5.8242    0.0000 C   0  0
    8.1693    6.2362    0.0000 C   0  0
    7.4508    5.8242    0.0000 C   0  0
    6.7323    6.2362    0.0000 C   0  0
    6.0139    5.8242    0.0000 C   0  0
   14.3403    7.3596    0.0000 C   0  0
   13.6218    6.9491    0.0000 C   0  0
   12.9033    7.3596    0.0000 C   0  0
   12.1848    6.9491    0.0000 C   0  0
   11.4663    7.3596    0.0000 C   0  0
   10.7479    6.9491    0.0000 C   0  0
   10.0294    7.3596    0.0000 C   0  0
    9.3109    6.9491    0.0000 C   0  0
    8.5924    7.3596    0.0000 C   0  0
    7.8739    6.9491    0.0000 C   0  0
    7.1554    7.3596    0.0000 C   0  0
    6.4370    6.9491    0.0000 C   0  0
    5.7185    7.3596    0.0000 C   0  0
    5.0000    6.9491    0.0000 C   0  0
   18.4875    9.9999    0.0000 C   0  0
   17.7690    9.5884    0.0000 C   0  0
   17.0505    9.9999    0.0000 C   0  0
   16.3321    9.5884    0.0000 C   0  0
   15.6136    9.9999    0.0000 C   0  0
   14.8951    9.5884    0.0000 C   0  0
   14.1766    9.9999    0.0000 C   0  0
   13.4581    9.5884    0.0000 C   0  0
   12.7396    9.9999    0.0000 C   0  0
   12.0212    9.5884    0.0000 C   0  0
   11.3027    9.9999    0.0000 C   0  0
   10.5842    9.5884    0.0000 C   0  0
    9.8657    9.9999    0.0000 C   0  0
    9.1472    9.5884    0.0000 C   0  0
    8.4288    9.9999    0.0000 C   0  0
    7.7103    9.5884    0.0000 C   0  0
    6.9918    9.9999    0.0000 C   0  0
    6.2733    9.5884    0.0000 C   0  0
    5.5548    9.9999    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010248

> <Synonyms>
LMGL03010248

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010248

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23021

> <Molecular_Formula>
C56H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.7571    7.3545    0.0000 C   0  0
   18.0456    6.9449    0.0000 C   0  0  1  0  0  0
   17.3343    7.3545    0.0000 C   0  0
   16.6228    6.9449    0.0000 O   0  0
   15.9115    7.3545    0.0000 C   0  0
   15.9115    8.1767    0.0000 O   0  0
   17.6344    6.2335    0.0000 O   0  0
   16.9231    5.8224    0.0000 C   0  0
   16.9231    5.0000    0.0000 O   0  0
   16.2118    6.2335    0.0000 C   0  0
   15.2002    6.9449    0.0000 C   0  0
   18.7571    8.1760    0.0000 O   0  0
   19.3379    8.7569    0.0000 C   0  0
   19.3379    9.5784    0.0000 C   0  0
   20.0494    8.3461    0.0000 O   0  0
   15.4950    5.8224    0.0000 C   0  0
   14.7781    6.2335    0.0000 C   0  0
   14.0612    5.8224    0.0000 C   0  0
   13.3442    6.2335    0.0000 C   0  0
   12.6273    5.8224    0.0000 C   0  0
   11.9104    6.2335    0.0000 C   0  0
   11.1934    5.8224    0.0000 C   0  0
   10.4765    6.2335    0.0000 C   0  0
    9.7596    5.8224    0.0000 C   0  0
    9.0427    6.2335    0.0000 C   0  0
    8.3257    5.8224    0.0000 C   0  0
    7.6088    6.2335    0.0000 C   0  0
    6.8919    5.8224    0.0000 C   0  0
    6.1750    6.2335    0.0000 C   0  0
   14.4833    7.3545    0.0000 C   0  0
   13.7664    6.9449    0.0000 C   0  0
   13.0495    7.3545    0.0000 C   0  0
   12.3326    6.9449    0.0000 C   0  0
   11.6156    7.3545    0.0000 C   0  0
   10.8987    6.9449    0.0000 C   0  0
   10.1818    7.3545    0.0000 C   0  0
    9.4649    6.9449    0.0000 C   0  0
    8.7479    7.3545    0.0000 C   0  0
    8.0310    6.9449    0.0000 C   0  0
    7.3141    7.3545    0.0000 C   0  0
    6.5972    6.9449    0.0000 C   0  0
    5.8802    7.3545    0.0000 C   0  0
    5.1633    6.9449    0.0000 C   0  0
   18.6216    9.9891    0.0000 C   0  0
   17.9047    9.5785    0.0000 C   0  0
   17.1878    9.9891    0.0000 C   0  0
   16.4708    9.5785    0.0000 C   0  0
   15.7539    9.9891    0.0000 C   0  0
   15.0370    9.5785    0.0000 C   0  0
   14.3200    9.9891    0.0000 C   0  0
   13.6031    9.5785    0.0000 C   0  0
   12.8862    9.9891    0.0000 C   0  0
   12.1693    9.5785    0.0000 C   0  0
   11.4523    9.9891    0.0000 C   0  0
   10.7354    9.5785    0.0000 C   0  0
   10.0185    9.9891    0.0000 C   0  0
    9.3016    9.5785    0.0000 C   0  0
    8.5846    9.9891    0.0000 C   0  0
    7.8677    9.5785    0.0000 C   0  0
    7.1508    9.9891    0.0000 C   0  0
    6.4339    9.5785    0.0000 C   0  0
    5.7169    9.9891    0.0000 C   0  0
    5.0000    9.5785    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010249

> <Synonyms>
LMGL03010249

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010249

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
23022

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4968    7.3851    0.0000 C   0  0
   18.7760    6.9701    0.0000 C   0  0  1  0  0  0
   18.0555    7.3851    0.0000 C   0  0
   17.3347    6.9701    0.0000 O   0  0
   16.6142    7.3851    0.0000 C   0  0
   16.6142    8.2180    0.0000 O   0  0
   18.3595    6.2495    0.0000 O   0  0
   17.6389    5.8331    0.0000 C   0  0
   17.6389    5.0000    0.0000 O   0  0
   16.9184    6.2495    0.0000 C   0  0
   15.8936    6.9701    0.0000 C   0  0
   19.4968    8.2173    0.0000 O   0  0
   20.0851    8.8057    0.0000 C   0  0
   20.0851    9.6379    0.0000 C   0  0
   20.8058    8.3896    0.0000 O   0  0
   16.1923    5.8331    0.0000 C   0  0
   15.4660    6.2495    0.0000 C   0  0
   14.7398    5.8331    0.0000 C   0  0
   14.0135    6.2495    0.0000 C   0  0
   13.2873    5.8331    0.0000 C   0  0
   12.5610    6.2495    0.0000 C   0  0
   11.8348    5.8331    0.0000 C   0  0
   11.1085    5.8331    0.0000 C   0  0
   10.3823    6.2495    0.0000 C   0  0
    9.6560    5.8331    0.0000 C   0  0
    8.9298    5.8331    0.0000 C   0  0
    8.2036    6.2495    0.0000 C   0  0
    7.4773    5.8331    0.0000 C   0  0
    6.7511    6.2495    0.0000 C   0  0
    6.0248    5.8331    0.0000 C   0  0
    5.2986    6.2495    0.0000 C   0  0
   15.1674    7.3851    0.0000 C   0  0
   14.4412    6.9701    0.0000 C   0  0
   13.7150    7.3851    0.0000 C   0  0
   12.9887    6.9701    0.0000 C   0  0
   12.2625    7.3851    0.0000 C   0  0
   11.5362    6.9701    0.0000 C   0  0
   10.8100    7.3851    0.0000 C   0  0
   10.0837    7.3851    0.0000 C   0  0
    9.3575    6.9701    0.0000 C   0  0
    8.6312    7.3851    0.0000 C   0  0
    7.9050    7.3851    0.0000 C   0  0
    7.1787    6.9701    0.0000 C   0  0
    6.4525    7.3851    0.0000 C   0  0
    5.7262    6.9701    0.0000 C   0  0
    5.0000    7.3851    0.0000 C   0  0
   19.3595   10.0540    0.0000 C   0  0
   18.6333    9.6380    0.0000 C   0  0
   17.9070   10.0540    0.0000 C   0  0
   17.1808    9.6380    0.0000 C   0  0
   16.4545   10.0540    0.0000 C   0  0
   15.7283    9.6380    0.0000 C   0  0
   15.0020   10.0540    0.0000 C   0  0
   14.2758   10.0540    0.0000 C   0  0
   13.5495    9.6380    0.0000 C   0  0
   12.8233   10.0540    0.0000 C   0  0
   12.0970   10.0540    0.0000 C   0  0
   11.3708    9.6380    0.0000 C   0  0
   10.6445   10.0540    0.0000 C   0  0
    9.9183    9.6380    0.0000 C   0  0
    9.1921   10.0540    0.0000 C   0  0
    8.4658    9.6380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010251

> <Synonyms>
LMGL03010251

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010251

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23023

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4971    7.3852    0.0000 C   0  0
   18.7763    6.9702    0.0000 C   0  0  1  0  0  0
   18.0558    7.3852    0.0000 C   0  0
   17.3350    6.9702    0.0000 O   0  0
   16.6145    7.3852    0.0000 C   0  0
   16.6145    8.2181    0.0000 O   0  0
   18.3598    6.2496    0.0000 O   0  0
   17.6392    5.8331    0.0000 C   0  0
   17.6392    5.0000    0.0000 O   0  0
   16.9187    6.2496    0.0000 C   0  0
   15.8939    6.9702    0.0000 C   0  0
   19.4971    8.2173    0.0000 O   0  0
   20.0855    8.8058    0.0000 C   0  0
   20.0855    9.6380    0.0000 C   0  0
   20.8062    8.3896    0.0000 O   0  0
   16.1925    5.8331    0.0000 C   0  0
   15.4663    6.2496    0.0000 C   0  0
   14.7400    5.8331    0.0000 C   0  0
   14.0137    6.2496    0.0000 C   0  0
   13.2875    5.8331    0.0000 C   0  0
   12.5612    6.2496    0.0000 C   0  0
   11.8349    5.8331    0.0000 C   0  0
   11.1087    5.8331    0.0000 C   0  0
   10.3824    6.2496    0.0000 C   0  0
    9.6562    5.8331    0.0000 C   0  0
    8.9299    5.8331    0.0000 C   0  0
    8.2036    6.2496    0.0000 C   0  0
    7.4774    5.8331    0.0000 C   0  0
    6.7511    5.8331    0.0000 C   0  0
    6.0248    6.2496    0.0000 C   0  0
    5.2986    5.8331    0.0000 C   0  0
   15.1677    7.3852    0.0000 C   0  0
   14.4414    6.9702    0.0000 C   0  0
   13.7152    7.3852    0.0000 C   0  0
   12.9889    6.9702    0.0000 C   0  0
   12.2626    7.3852    0.0000 C   0  0
   11.5364    6.9702    0.0000 C   0  0
   10.8101    7.3852    0.0000 C   0  0
   10.0838    6.9702    0.0000 C   0  0
    9.3576    7.3852    0.0000 C   0  0
    8.6313    6.9702    0.0000 C   0  0
    7.9051    7.3852    0.0000 C   0  0
    7.1788    6.9702    0.0000 C   0  0
    6.4525    7.3852    0.0000 C   0  0
    5.7263    6.9702    0.0000 C   0  0
    5.0000    7.3852    0.0000 C   0  0
   19.3598   10.0541    0.0000 C   0  0
   18.6336    9.6381    0.0000 C   0  0
   17.9073   10.0541    0.0000 C   0  0
   17.1811    9.6381    0.0000 C   0  0
   16.4548   10.0541    0.0000 C   0  0
   15.7285    9.6381    0.0000 C   0  0
   15.0023   10.0541    0.0000 C   0  0
   14.2760   10.0541    0.0000 C   0  0
   13.5497    9.6381    0.0000 C   0  0
   12.8235   10.0541    0.0000 C   0  0
   12.0972   10.0541    0.0000 C   0  0
   11.3709    9.6381    0.0000 C   0  0
   10.6447   10.0541    0.0000 C   0  0
    9.9184   10.0541    0.0000 C   0  0
    9.1922    9.6381    0.0000 C   0  0
    8.4659   10.0541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010253

> <Synonyms>
LMGL03010253

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010253

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23024

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4969    7.3851    0.0000 C   0  0
   18.7761    6.9702    0.0000 C   0  0  1  0  0  0
   18.0556    7.3851    0.0000 C   0  0
   17.3348    6.9702    0.0000 O   0  0
   16.6143    7.3851    0.0000 C   0  0
   16.6143    8.2180    0.0000 O   0  0
   18.3596    6.2496    0.0000 O   0  0
   17.6390    5.8331    0.0000 C   0  0
   17.6390    5.0000    0.0000 O   0  0
   16.9185    6.2496    0.0000 C   0  0
   15.8937    6.9702    0.0000 C   0  0
   19.4969    8.2173    0.0000 O   0  0
   20.0853    8.8058    0.0000 C   0  0
   20.0853    9.6379    0.0000 C   0  0
   20.8060    8.3896    0.0000 O   0  0
   16.1924    5.8331    0.0000 C   0  0
   15.4661    6.2496    0.0000 C   0  0
   14.7399    5.8331    0.0000 C   0  0
   14.0136    6.2496    0.0000 C   0  0
   13.2874    5.8331    0.0000 C   0  0
   12.5611    6.2496    0.0000 C   0  0
   11.8348    5.8331    0.0000 C   0  0
   11.1086    5.8331    0.0000 C   0  0
   10.3823    6.2496    0.0000 C   0  0
    9.6561    5.8331    0.0000 C   0  0
    8.9298    5.8331    0.0000 C   0  0
    8.2036    6.2496    0.0000 C   0  0
    7.4773    5.8331    0.0000 C   0  0
    6.7511    6.2496    0.0000 C   0  0
    6.0248    5.8331    0.0000 C   0  0
    5.2986    6.2496    0.0000 C   0  0
   15.1675    7.3851    0.0000 C   0  0
   14.4413    6.9702    0.0000 C   0  0
   13.7150    7.3851    0.0000 C   0  0
   12.9888    6.9702    0.0000 C   0  0
   12.2625    7.3851    0.0000 C   0  0
   11.5363    6.9702    0.0000 C   0  0
   10.8100    7.3851    0.0000 C   0  0
   10.0838    7.3851    0.0000 C   0  0
    9.3575    6.9702    0.0000 C   0  0
    8.6313    7.3851    0.0000 C   0  0
    7.9050    6.9702    0.0000 C   0  0
    7.1788    7.3851    0.0000 C   0  0
    6.4525    6.9702    0.0000 C   0  0
    5.7263    7.3851    0.0000 C   0  0
    5.0000    6.9702    0.0000 C   0  0
   19.3596   10.0540    0.0000 C   0  0
   18.6334    9.6380    0.0000 C   0  0
   17.9071   10.0540    0.0000 C   0  0
   17.1809    9.6380    0.0000 C   0  0
   16.4546   10.0540    0.0000 C   0  0
   15.7284    9.6380    0.0000 C   0  0
   15.0021   10.0540    0.0000 C   0  0
   14.2759   10.0540    0.0000 C   0  0
   13.5496    9.6380    0.0000 C   0  0
   12.8234   10.0540    0.0000 C   0  0
   12.0971   10.0540    0.0000 C   0  0
   11.3709    9.6380    0.0000 C   0  0
   10.6446   10.0540    0.0000 C   0  0
    9.9183   10.0540    0.0000 C   0  0
    9.1921    9.6380    0.0000 C   0  0
    8.4658   10.0540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010254

> <Synonyms>
LMGL03010254

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010254

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23025

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.4967    7.3851    0.0000 C   0  0
   18.7759    6.9701    0.0000 C   0  0  1  0  0  0
   18.0554    7.3851    0.0000 C   0  0
   17.3346    6.9701    0.0000 O   0  0
   16.6141    7.3851    0.0000 C   0  0
   16.6141    8.2180    0.0000 O   0  0
   18.3594    6.2495    0.0000 O   0  0
   17.6388    5.8331    0.0000 C   0  0
   17.6388    5.0000    0.0000 O   0  0
   16.9183    6.2495    0.0000 C   0  0
   15.8935    6.9701    0.0000 C   0  0
   19.4967    8.2173    0.0000 O   0  0
   20.0851    8.8057    0.0000 C   0  0
   20.0851    9.6379    0.0000 C   0  0
   20.8058    8.3895    0.0000 O   0  0
   16.1922    5.8331    0.0000 C   0  0
   15.4660    6.2495    0.0000 C   0  0
   14.7397    5.8331    0.0000 C   0  0
   14.0135    6.2495    0.0000 C   0  0
   13.2872    5.8331    0.0000 C   0  0
   12.5610    6.2495    0.0000 C   0  0
   11.8347    5.8331    0.0000 C   0  0
   11.1085    5.8331    0.0000 C   0  0
   10.3823    6.2495    0.0000 C   0  0
    9.6560    5.8331    0.0000 C   0  0
    8.9298    6.2495    0.0000 C   0  0
    8.2035    5.8331    0.0000 C   0  0
    7.4773    6.2495    0.0000 C   0  0
    6.7511    5.8331    0.0000 C   0  0
    6.0248    6.2495    0.0000 C   0  0
    5.2986    5.8331    0.0000 C   0  0
   15.1674    7.3851    0.0000 C   0  0
   14.4412    6.9701    0.0000 C   0  0
   13.7149    7.3851    0.0000 C   0  0
   12.9887    6.9701    0.0000 C   0  0
   12.2624    7.3851    0.0000 C   0  0
   11.5362    6.9701    0.0000 C   0  0
   10.8099    7.3851    0.0000 C   0  0
   10.0837    7.3851    0.0000 C   0  0
    9.3575    6.9701    0.0000 C   0  0
    8.6312    7.3851    0.0000 C   0  0
    7.9050    7.3851    0.0000 C   0  0
    7.1787    6.9701    0.0000 C   0  0
    6.4525    7.3851    0.0000 C   0  0
    5.7262    6.9701    0.0000 C   0  0
    5.0000    7.3851    0.0000 C   0  0
   19.3594   10.0539    0.0000 C   0  0
   18.6332    9.6380    0.0000 C   0  0
   17.9069   10.0539    0.0000 C   0  0
   17.1807    9.6380    0.0000 C   0  0
   16.4545   10.0539    0.0000 C   0  0
   15.7282    9.6380    0.0000 C   0  0
   15.0020   10.0539    0.0000 C   0  0
   14.2757   10.0539    0.0000 C   0  0
   13.5495    9.6380    0.0000 C   0  0
   12.8232   10.0539    0.0000 C   0  0
   12.0970   10.0539    0.0000 C   0  0
   11.3708    9.6380    0.0000 C   0  0
   10.6445   10.0539    0.0000 C   0  0
    9.9183   10.0539    0.0000 C   0  0
    9.1920    9.6380    0.0000 C   0  0
    8.4658   10.0539    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010255

> <Synonyms>
LMGL03010255

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010255

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23026

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.1232    7.3695    0.0000 C   0  0
   19.4071    6.9572    0.0000 C   0  0  1  0  0  0
   18.6914    7.3695    0.0000 C   0  0
   17.9753    6.9572    0.0000 O   0  0
   17.2595    7.3695    0.0000 C   0  0
   17.2595    8.1969    0.0000 O   0  0
   18.9934    6.2414    0.0000 O   0  0
   18.2775    5.8276    0.0000 C   0  0
   18.2775    5.0000    0.0000 O   0  0
   17.5617    6.2414    0.0000 C   0  0
   16.5436    6.9572    0.0000 C   0  0
   20.1232    8.1962    0.0000 O   0  0
   20.7077    8.7808    0.0000 C   0  0
   20.7077    9.6075    0.0000 C   0  0
   21.4237    8.3673    0.0000 O   0  0
   16.8404    5.8276    0.0000 C   0  0
   16.1189    6.2414    0.0000 C   0  0
   15.3974    5.8276    0.0000 C   0  0
   14.6759    6.2414    0.0000 C   0  0
   13.9544    5.8276    0.0000 C   0  0
   13.2329    6.2414    0.0000 C   0  0
   12.5115    5.8276    0.0000 C   0  0
   11.7900    6.2414    0.0000 C   0  0
   11.0685    5.8276    0.0000 C   0  0
   10.3470    6.2414    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9040    6.2414    0.0000 C   0  0
    8.1825    5.8276    0.0000 C   0  0
    7.4611    6.2414    0.0000 C   0  0
    6.7396    5.8276    0.0000 C   0  0
    6.0181    6.2414    0.0000 C   0  0
   15.8223    7.3695    0.0000 C   0  0
   15.1008    6.9572    0.0000 C   0  0
   14.3793    7.3695    0.0000 C   0  0
   13.6578    6.9572    0.0000 C   0  0
   12.9363    7.3695    0.0000 C   0  0
   12.2148    6.9572    0.0000 C   0  0
   11.4934    7.3695    0.0000 C   0  0
   10.7719    6.9572    0.0000 C   0  0
   10.0504    7.3695    0.0000 C   0  0
    9.3289    6.9572    0.0000 C   0  0
    8.6074    7.3695    0.0000 C   0  0
    7.8859    6.9572    0.0000 C   0  0
    7.1645    7.3695    0.0000 C   0  0
    6.4430    6.9572    0.0000 C   0  0
    5.7215    7.3695    0.0000 C   0  0
    5.0000    6.9572    0.0000 C   0  0
   19.9868   10.0208    0.0000 C   0  0
   19.2653    9.6076    0.0000 C   0  0
   18.5439   10.0208    0.0000 C   0  0
   17.8224    9.6076    0.0000 C   0  0
   17.1009   10.0208    0.0000 C   0  0
   16.3794    9.6076    0.0000 C   0  0
   15.6579   10.0208    0.0000 C   0  0
   14.9364   10.0208    0.0000 C   0  0
   14.2150    9.6076    0.0000 C   0  0
   13.4935   10.0208    0.0000 C   0  0
   12.7720   10.0208    0.0000 C   0  0
   12.0505    9.6076    0.0000 C   0  0
   11.3290   10.0208    0.0000 C   0  0
   10.6075   10.0208    0.0000 C   0  0
    9.8861    9.6076    0.0000 C   0  0
    9.1646   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010256

> <Synonyms>
LMGL03010256

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010256

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23027

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.7327    7.3545    0.0000 C   0  0
   19.0212    6.9448    0.0000 C   0  0  1  0  0  0
   18.3100    7.3545    0.0000 C   0  0
   17.5984    6.9448    0.0000 O   0  0
   16.8872    7.3545    0.0000 C   0  0
   16.8872    8.1766    0.0000 O   0  0
   18.6101    6.2335    0.0000 O   0  0
   17.8987    5.8224    0.0000 C   0  0
   17.8987    5.0000    0.0000 O   0  0
   17.1875    6.2335    0.0000 C   0  0
   16.1758    6.9448    0.0000 C   0  0
   19.7327    8.1759    0.0000 O   0  0
   20.3135    8.7568    0.0000 C   0  0
   20.3135    9.5783    0.0000 C   0  0
   21.0250    8.3460    0.0000 O   0  0
   16.4707    5.8224    0.0000 C   0  0
   15.7537    6.2335    0.0000 C   0  0
   15.0368    5.8224    0.0000 C   0  0
   14.3199    6.2335    0.0000 C   0  0
   13.6030    5.8224    0.0000 C   0  0
   12.8861    6.2335    0.0000 C   0  0
   12.1692    5.8224    0.0000 C   0  0
   11.4522    6.2335    0.0000 C   0  0
   10.7353    5.8224    0.0000 C   0  0
   10.0184    6.2335    0.0000 C   0  0
    9.3015    5.8224    0.0000 C   0  0
    8.5846    6.2335    0.0000 C   0  0
    7.8677    5.8224    0.0000 C   0  0
    7.1507    6.2335    0.0000 C   0  0
    6.4338    5.8224    0.0000 C   0  0
    5.7169    6.2335    0.0000 C   0  0
    5.0000    5.8224    0.0000 C   0  0
   15.4590    7.3545    0.0000 C   0  0
   14.7421    6.9448    0.0000 C   0  0
   14.0252    7.3545    0.0000 C   0  0
   13.3083    6.9448    0.0000 C   0  0
   12.5913    7.3545    0.0000 C   0  0
   11.8744    6.9448    0.0000 C   0  0
   11.1575    7.3545    0.0000 C   0  0
   10.4406    6.9448    0.0000 C   0  0
    9.7237    7.3545    0.0000 C   0  0
    9.0068    6.9448    0.0000 C   0  0
    8.2899    7.3545    0.0000 C   0  0
    7.5729    6.9448    0.0000 C   0  0
    6.8560    7.3545    0.0000 C   0  0
    6.1391    6.9448    0.0000 C   0  0
   19.5972    9.9890    0.0000 C   0  0
   18.8803    9.5784    0.0000 C   0  0
   18.1634    9.9890    0.0000 C   0  0
   17.4465    9.5784    0.0000 C   0  0
   16.7296    9.9890    0.0000 C   0  0
   16.0126    9.5784    0.0000 C   0  0
   15.2957    9.9890    0.0000 C   0  0
   14.5788    9.5784    0.0000 C   0  0
   13.8619    9.9890    0.0000 C   0  0
   13.1450    9.5784    0.0000 C   0  0
   12.4281    9.9890    0.0000 C   0  0
   11.7111    9.5784    0.0000 C   0  0
   10.9942    9.9890    0.0000 C   0  0
   10.2773    9.5784    0.0000 C   0  0
    9.5604    9.9890    0.0000 C   0  0
    8.8435    9.5784    0.0000 C   0  0
    8.1266    9.9890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010257

> <Synonyms>
LMGL03010257

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010257

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23028

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.1371    7.3748    0.0000 C   0  0
   18.4194    6.9617    0.0000 C   0  0  1  0  0  0
   17.7020    7.3748    0.0000 C   0  0
   16.9843    6.9617    0.0000 O   0  0
   16.2669    7.3748    0.0000 C   0  0
   16.2669    8.2041    0.0000 O   0  0
   18.0047    6.2442    0.0000 O   0  0
   17.2872    5.8295    0.0000 C   0  0
   17.2872    5.0000    0.0000 O   0  0
   16.5698    6.2442    0.0000 C   0  0
   15.5494    6.9617    0.0000 C   0  0
   19.1371    8.2034    0.0000 O   0  0
   19.7229    8.7893    0.0000 C   0  0
   19.7229    9.6179    0.0000 C   0  0
   20.4405    8.3750    0.0000 O   0  0
   15.8468    5.8295    0.0000 C   0  0
   15.1237    6.2442    0.0000 C   0  0
   14.4006    5.8295    0.0000 C   0  0
   13.6774    6.2442    0.0000 C   0  0
   12.9543    5.8295    0.0000 C   0  0
   12.2312    6.2442    0.0000 C   0  0
   11.5081    5.8295    0.0000 C   0  0
   10.7850    5.8295    0.0000 C   0  0
   10.0618    6.2442    0.0000 C   0  0
    9.3387    5.8295    0.0000 C   0  0
    8.6156    5.8295    0.0000 C   0  0
    7.8925    6.2442    0.0000 C   0  0
    7.1694    5.8295    0.0000 C   0  0
    6.4462    5.8295    0.0000 C   0  0
    5.7231    6.2442    0.0000 C   0  0
    5.0000    5.8295    0.0000 C   0  0
   14.8264    7.3748    0.0000 C   0  0
   14.1033    6.9617    0.0000 C   0  0
   13.3802    7.3748    0.0000 C   0  0
   12.6570    6.9617    0.0000 C   0  0
   11.9339    7.3748    0.0000 C   0  0
   11.2108    6.9617    0.0000 C   0  0
   10.4877    7.3748    0.0000 C   0  0
    9.7646    7.3748    0.0000 C   0  0
    9.0414    6.9617    0.0000 C   0  0
    8.3183    7.3748    0.0000 C   0  0
    7.5952    6.9617    0.0000 C   0  0
    6.8721    7.3748    0.0000 C   0  0
    6.1490    6.9617    0.0000 C   0  0
    5.4258    7.3748    0.0000 C   0  0
   19.0004   10.0322    0.0000 C   0  0
   18.2773    9.6180    0.0000 C   0  0
   17.5542   10.0322    0.0000 C   0  0
   16.8310    9.6180    0.0000 C   0  0
   16.1079   10.0322    0.0000 C   0  0
   15.3848    9.6180    0.0000 C   0  0
   14.6617   10.0322    0.0000 C   0  0
   13.9386    9.6180    0.0000 C   0  0
   13.2154   10.0322    0.0000 C   0  0
   12.4923    9.6180    0.0000 C   0  0
   11.7692   10.0322    0.0000 C   0  0
   11.0461    9.6180    0.0000 C   0  0
   10.3230   10.0322    0.0000 C   0  0
    9.5998    9.6180    0.0000 C   0  0
    8.8767   10.0322    0.0000 C   0  0
    8.1536    9.6180    0.0000 C   0  0
    7.4305   10.0322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010258

> <Synonyms>
LMGL03010258

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010258

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23029

> <Molecular_Formula>
C56H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3713    7.3645    0.0000 C   0  0
   18.6568    6.9531    0.0000 C   0  0  1  0  0  0
   17.9425    7.3645    0.0000 C   0  0
   17.2279    6.9531    0.0000 O   0  0
   16.5137    7.3645    0.0000 C   0  0
   16.5137    8.1901    0.0000 O   0  0
   18.2439    6.2387    0.0000 O   0  0
   17.5295    5.8259    0.0000 C   0  0
   17.5295    5.0000    0.0000 O   0  0
   16.8153    6.2387    0.0000 C   0  0
   15.7993    6.9531    0.0000 C   0  0
   19.3713    8.1894    0.0000 O   0  0
   19.9546    8.7728    0.0000 C   0  0
   19.9546    9.5978    0.0000 C   0  0
   20.6691    8.3602    0.0000 O   0  0
   16.0954    5.8259    0.0000 C   0  0
   15.3754    6.2387    0.0000 C   0  0
   14.6555    5.8259    0.0000 C   0  0
   13.9355    6.2387    0.0000 C   0  0
   13.2156    5.8259    0.0000 C   0  0
   12.4956    6.2387    0.0000 C   0  0
   11.7756    5.8259    0.0000 C   0  0
   11.0557    5.8259    0.0000 C   0  0
   10.3357    6.2387    0.0000 C   0  0
    9.6158    5.8259    0.0000 C   0  0
    8.8958    5.8259    0.0000 C   0  0
    8.1758    6.2387    0.0000 C   0  0
    7.4559    5.8259    0.0000 C   0  0
    6.7359    6.2387    0.0000 C   0  0
    6.0159    5.8259    0.0000 C   0  0
    5.2960    6.2387    0.0000 C   0  0
   15.0795    7.3645    0.0000 C   0  0
   14.3595    6.9531    0.0000 C   0  0
   13.6395    7.3645    0.0000 C   0  0
   12.9196    6.9531    0.0000 C   0  0
   12.1996    7.3645    0.0000 C   0  0
   11.4796    6.9531    0.0000 C   0  0
   10.7597    7.3645    0.0000 C   0  0
   10.0397    6.9531    0.0000 C   0  0
    9.3198    7.3645    0.0000 C   0  0
    8.5998    6.9531    0.0000 C   0  0
    7.8798    7.3645    0.0000 C   0  0
    7.1599    6.9531    0.0000 C   0  0
    6.4399    7.3645    0.0000 C   0  0
    5.7200    6.9531    0.0000 C   0  0
    5.0000    7.3645    0.0000 C   0  0
   19.2352   10.0102    0.0000 C   0  0
   18.5153    9.5979    0.0000 C   0  0
   17.7953   10.0102    0.0000 C   0  0
   17.0753    9.5979    0.0000 C   0  0
   16.3554   10.0102    0.0000 C   0  0
   15.6354    9.5979    0.0000 C   0  0
   14.9155   10.0102    0.0000 C   0  0
   14.1955    9.5979    0.0000 C   0  0
   13.4755   10.0102    0.0000 C   0  0
   12.7556    9.5979    0.0000 C   0  0
   12.0356   10.0102    0.0000 C   0  0
   11.3157    9.5979    0.0000 C   0  0
   10.5957   10.0102    0.0000 C   0  0
    9.8757    9.5979    0.0000 C   0  0
    9.1558   10.0102    0.0000 C   0  0
    8.4358    9.5979    0.0000 C   0  0
    7.7159   10.0102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010259

> <Synonyms>
LMGL03010259

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010259

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23030

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3711    7.3644    0.0000 C   0  0
   18.6566    6.9531    0.0000 C   0  0  1  0  0  0
   17.9423    7.3644    0.0000 C   0  0
   17.2278    6.9531    0.0000 O   0  0
   16.5135    7.3644    0.0000 C   0  0
   16.5135    8.1901    0.0000 O   0  0
   18.2437    6.2387    0.0000 O   0  0
   17.5293    5.8258    0.0000 C   0  0
   17.5293    5.0000    0.0000 O   0  0
   16.8151    6.2387    0.0000 C   0  0
   15.7992    6.9531    0.0000 C   0  0
   19.3711    8.1894    0.0000 O   0  0
   19.9544    8.7727    0.0000 C   0  0
   19.9544    9.5977    0.0000 C   0  0
   20.6688    8.3602    0.0000 O   0  0
   16.0952    5.8258    0.0000 C   0  0
   15.3753    6.2387    0.0000 C   0  0
   14.6553    5.8258    0.0000 C   0  0
   13.9354    6.2387    0.0000 C   0  0
   13.2154    5.8258    0.0000 C   0  0
   12.4955    6.2387    0.0000 C   0  0
   11.7755    5.8258    0.0000 C   0  0
   11.0556    5.8258    0.0000 C   0  0
   10.3356    6.2387    0.0000 C   0  0
    9.6157    5.8258    0.0000 C   0  0
    8.8957    6.2387    0.0000 C   0  0
    8.1758    5.8258    0.0000 C   0  0
    7.4558    6.2387    0.0000 C   0  0
    6.7359    5.8258    0.0000 C   0  0
    6.0159    6.2387    0.0000 C   0  0
    5.2960    5.8258    0.0000 C   0  0
   15.0793    7.3644    0.0000 C   0  0
   14.3594    6.9531    0.0000 C   0  0
   13.6394    7.3644    0.0000 C   0  0
   12.9195    6.9531    0.0000 C   0  0
   12.1995    7.3644    0.0000 C   0  0
   11.4796    6.9531    0.0000 C   0  0
   10.7596    7.3644    0.0000 C   0  0
   10.0397    7.3644    0.0000 C   0  0
    9.3197    6.9531    0.0000 C   0  0
    8.5998    7.3644    0.0000 C   0  0
    7.8798    6.9531    0.0000 C   0  0
    7.1599    7.3644    0.0000 C   0  0
    6.4399    6.9531    0.0000 C   0  0
    5.7200    7.3644    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
   19.2350   10.0102    0.0000 C   0  0
   18.5151    9.5978    0.0000 C   0  0
   17.7951   10.0102    0.0000 C   0  0
   17.0752    9.5978    0.0000 C   0  0
   16.3552   10.0102    0.0000 C   0  0
   15.6353    9.5978    0.0000 C   0  0
   14.9153   10.0102    0.0000 C   0  0
   14.1954    9.5978    0.0000 C   0  0
   13.4754   10.0102    0.0000 C   0  0
   12.7555    9.5978    0.0000 C   0  0
   12.0355   10.0102    0.0000 C   0  0
   11.3156    9.5978    0.0000 C   0  0
   10.5956   10.0102    0.0000 C   0  0
    9.8757    9.5978    0.0000 C   0  0
    9.1557   10.0102    0.0000 C   0  0
    8.4358    9.5978    0.0000 C   0  0
    7.7158   10.0102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010260

> <Synonyms>
LMGL03010260

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010260

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23031

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.3709    7.3644    0.0000 C   0  0
   18.6564    6.9530    0.0000 C   0  0  1  0  0  0
   17.9421    7.3644    0.0000 C   0  0
   17.2276    6.9530    0.0000 O   0  0
   16.5133    7.3644    0.0000 C   0  0
   16.5133    8.1900    0.0000 O   0  0
   18.2435    6.2387    0.0000 O   0  0
   17.5292    5.8258    0.0000 C   0  0
   17.5292    5.0000    0.0000 O   0  0
   16.8149    6.2387    0.0000 C   0  0
   15.7990    6.9530    0.0000 C   0  0
   19.3709    8.1893    0.0000 O   0  0
   19.9542    8.7727    0.0000 C   0  0
   19.9542    9.5976    0.0000 C   0  0
   20.6686    8.3601    0.0000 O   0  0
   16.0951    5.8258    0.0000 C   0  0
   15.3751    6.2387    0.0000 C   0  0
   14.6552    5.8258    0.0000 C   0  0
   13.9353    6.2387    0.0000 C   0  0
   13.2153    5.8258    0.0000 C   0  0
   12.4954    6.2387    0.0000 C   0  0
   11.7754    5.8258    0.0000 C   0  0
   11.0555    6.2387    0.0000 C   0  0
   10.3356    5.8258    0.0000 C   0  0
    9.6156    6.2387    0.0000 C   0  0
    8.8957    5.8258    0.0000 C   0  0
    8.1757    6.2387    0.0000 C   0  0
    7.4558    5.8258    0.0000 C   0  0
    6.7359    6.2387    0.0000 C   0  0
    6.0159    5.8258    0.0000 C   0  0
    5.2960    6.2387    0.0000 C   0  0
   15.0792    7.3644    0.0000 C   0  0
   14.3592    6.9530    0.0000 C   0  0
   13.6393    7.3644    0.0000 C   0  0
   12.9193    6.9530    0.0000 C   0  0
   12.1994    7.3644    0.0000 C   0  0
   11.4795    6.9530    0.0000 C   0  0
   10.7595    7.3644    0.0000 C   0  0
   10.0396    7.3644    0.0000 C   0  0
    9.3196    6.9530    0.0000 C   0  0
    8.5997    7.3644    0.0000 C   0  0
    7.8798    7.3644    0.0000 C   0  0
    7.1598    6.9530    0.0000 C   0  0
    6.4399    7.3644    0.0000 C   0  0
    5.7199    6.9530    0.0000 C   0  0
    5.0000    7.3644    0.0000 C   0  0
   19.2348   10.0101    0.0000 C   0  0
   18.5149    9.5977    0.0000 C   0  0
   17.7949   10.0101    0.0000 C   0  0
   17.0750    9.5977    0.0000 C   0  0
   16.3551   10.0101    0.0000 C   0  0
   15.6351    9.5977    0.0000 C   0  0
   14.9152   10.0101    0.0000 C   0  0
   14.1952    9.5977    0.0000 C   0  0
   13.4753   10.0101    0.0000 C   0  0
   12.7554    9.5977    0.0000 C   0  0
   12.0354   10.0101    0.0000 C   0  0
   11.3155    9.5977    0.0000 C   0  0
   10.5955   10.0101    0.0000 C   0  0
    9.8756    9.5977    0.0000 C   0  0
    9.1557   10.0101    0.0000 C   0  0
    8.4357    9.5977    0.0000 C   0  0
    7.7158   10.0101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010261

> <Synonyms>
LMGL03010261

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010261

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23032

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1051    7.3695    0.0000 C   0  0
   18.3890    6.9572    0.0000 C   0  0  1  0  0  0
   17.6732    7.3695    0.0000 C   0  0
   16.9571    6.9572    0.0000 O   0  0
   16.2414    7.3695    0.0000 C   0  0
   16.2414    8.1969    0.0000 O   0  0
   17.9752    6.2413    0.0000 O   0  0
   17.2594    5.8276    0.0000 C   0  0
   17.2594    5.0000    0.0000 O   0  0
   16.5436    6.2413    0.0000 C   0  0
   15.5255    6.9572    0.0000 C   0  0
   19.1051    8.1962    0.0000 O   0  0
   19.6896    8.7808    0.0000 C   0  0
   19.6896    9.6075    0.0000 C   0  0
   20.4055    8.3673    0.0000 O   0  0
   15.8222    5.8276    0.0000 C   0  0
   15.1007    6.2413    0.0000 C   0  0
   14.3793    5.8276    0.0000 C   0  0
   13.6578    6.2413    0.0000 C   0  0
   12.9363    5.8276    0.0000 C   0  0
   12.2148    6.2413    0.0000 C   0  0
   11.4933    5.8276    0.0000 C   0  0
   10.7718    5.8276    0.0000 C   0  0
   10.0504    6.2413    0.0000 C   0  0
    9.3289    5.8276    0.0000 C   0  0
    8.6074    5.8276    0.0000 C   0  0
    7.8859    6.2413    0.0000 C   0  0
    7.1644    5.8276    0.0000 C   0  0
    6.4430    5.8276    0.0000 C   0  0
    5.7215    6.2413    0.0000 C   0  0
    5.0000    5.8276    0.0000 C   0  0
   14.8041    7.3695    0.0000 C   0  0
   14.0826    6.9572    0.0000 C   0  0
   13.3612    7.3695    0.0000 C   0  0
   12.6397    6.9572    0.0000 C   0  0
   11.9182    7.3695    0.0000 C   0  0
   11.1967    6.9572    0.0000 C   0  0
   10.4752    7.3695    0.0000 C   0  0
    9.7538    6.9572    0.0000 C   0  0
    9.0323    7.3695    0.0000 C   0  0
    8.3108    6.9572    0.0000 C   0  0
    7.5893    7.3695    0.0000 C   0  0
    6.8678    6.9572    0.0000 C   0  0
    6.1464    7.3695    0.0000 C   0  0
    5.4249    6.9572    0.0000 C   0  0
   18.9687   10.0208    0.0000 C   0  0
   18.2472    9.6076    0.0000 C   0  0
   17.5257   10.0208    0.0000 C   0  0
   16.8042    9.6076    0.0000 C   0  0
   16.0827   10.0208    0.0000 C   0  0
   15.3613    9.6076    0.0000 C   0  0
   14.6398   10.0208    0.0000 C   0  0
   13.9183    9.6076    0.0000 C   0  0
   13.1968   10.0208    0.0000 C   0  0
   12.4753    9.6076    0.0000 C   0  0
   11.7539   10.0208    0.0000 C   0  0
   11.0324    9.6076    0.0000 C   0  0
   10.3109   10.0208    0.0000 C   0  0
    9.5894    9.6076    0.0000 C   0  0
    8.8679   10.0208    0.0000 C   0  0
    8.1465    9.6076    0.0000 C   0  0
    7.4250   10.0208    0.0000 C   0  0
    6.7035    9.6076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010262

> <Synonyms>
LMGL03010262

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010262

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23033

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3402    7.3593    0.0000 C   0  0
   18.6272    6.9489    0.0000 C   0  0  1  0  0  0
   17.9144    7.3593    0.0000 C   0  0
   17.2014    6.9489    0.0000 O   0  0
   16.4887    7.3593    0.0000 C   0  0
   16.4887    8.1832    0.0000 O   0  0
   18.2152    6.2360    0.0000 O   0  0
   17.5024    5.8241    0.0000 C   0  0
   17.5024    5.0000    0.0000 O   0  0
   16.7897    6.2360    0.0000 C   0  0
   15.7759    6.9489    0.0000 C   0  0
   19.3402    8.1825    0.0000 O   0  0
   19.9222    8.7646    0.0000 C   0  0
   19.9222    9.5878    0.0000 C   0  0
   20.6351    8.3529    0.0000 O   0  0
   16.0714    5.8241    0.0000 C   0  0
   15.3530    6.2360    0.0000 C   0  0
   14.6346    5.8241    0.0000 C   0  0
   13.9161    6.2360    0.0000 C   0  0
   13.1977    5.8241    0.0000 C   0  0
   12.4793    6.2360    0.0000 C   0  0
   11.7609    5.8241    0.0000 C   0  0
   11.0425    5.8241    0.0000 C   0  0
   10.3241    6.2360    0.0000 C   0  0
    9.6057    5.8241    0.0000 C   0  0
    8.8873    6.2360    0.0000 C   0  0
    8.1689    5.8241    0.0000 C   0  0
    7.4505    6.2360    0.0000 C   0  0
    6.7321    5.8241    0.0000 C   0  0
    6.0137    6.2360    0.0000 C   0  0
    5.2953    5.8241    0.0000 C   0  0
   15.0576    7.3593    0.0000 C   0  0
   14.3392    6.9489    0.0000 C   0  0
   13.6208    7.3593    0.0000 C   0  0
   12.9024    6.9489    0.0000 C   0  0
   12.1840    7.3593    0.0000 C   0  0
   11.4656    6.9489    0.0000 C   0  0
   10.7472    7.3593    0.0000 C   0  0
   10.0288    6.9489    0.0000 C   0  0
    9.3104    7.3593    0.0000 C   0  0
    8.5920    6.9489    0.0000 C   0  0
    7.8736    7.3593    0.0000 C   0  0
    7.1552    6.9489    0.0000 C   0  0
    6.4368    7.3593    0.0000 C   0  0
    5.7184    6.9489    0.0000 C   0  0
    5.0000    7.3593    0.0000 C   0  0
   19.2044    9.9994    0.0000 C   0  0
   18.4860    9.5879    0.0000 C   0  0
   17.7676    9.9994    0.0000 C   0  0
   17.0492    9.5879    0.0000 C   0  0
   16.3308    9.9994    0.0000 C   0  0
   15.6124    9.5879    0.0000 C   0  0
   14.8940    9.9994    0.0000 C   0  0
   14.1756    9.5879    0.0000 C   0  0
   13.4572    9.9994    0.0000 C   0  0
   12.7388    9.5879    0.0000 C   0  0
   12.0204    9.9994    0.0000 C   0  0
   11.3020    9.5879    0.0000 C   0  0
   10.5836    9.9994    0.0000 C   0  0
    9.8652    9.5879    0.0000 C   0  0
    9.1468    9.9994    0.0000 C   0  0
    8.4284    9.5879    0.0000 C   0  0
    7.7100    9.9994    0.0000 C   0  0
    6.9916    9.5879    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010264

> <Synonyms>
LMGL03010264

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010264

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23034

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3400    7.3593    0.0000 C   0  0
   18.6270    6.9488    0.0000 C   0  0  1  0  0  0
   17.9143    7.3593    0.0000 C   0  0
   17.2013    6.9488    0.0000 O   0  0
   16.4886    7.3593    0.0000 C   0  0
   16.4886    8.1832    0.0000 O   0  0
   18.2150    6.2360    0.0000 O   0  0
   17.5022    5.8241    0.0000 C   0  0
   17.5022    5.0000    0.0000 O   0  0
   16.7895    6.2360    0.0000 C   0  0
   15.7758    6.9488    0.0000 C   0  0
   19.3400    8.1825    0.0000 O   0  0
   19.9220    8.7646    0.0000 C   0  0
   19.9220    9.5877    0.0000 C   0  0
   20.6349    8.3529    0.0000 O   0  0
   16.0712    5.8241    0.0000 C   0  0
   15.3528    6.2360    0.0000 C   0  0
   14.6344    5.8241    0.0000 C   0  0
   13.9160    6.2360    0.0000 C   0  0
   13.1976    5.8241    0.0000 C   0  0
   12.4792    6.2360    0.0000 C   0  0
   11.7609    5.8241    0.0000 C   0  0
   11.0425    6.2360    0.0000 C   0  0
   10.3241    5.8241    0.0000 C   0  0
    9.6057    6.2360    0.0000 C   0  0
    8.8873    5.8241    0.0000 C   0  0
    8.1689    6.2360    0.0000 C   0  0
    7.4505    5.8241    0.0000 C   0  0
    6.7321    6.2360    0.0000 C   0  0
    6.0137    5.8241    0.0000 C   0  0
    5.2953    6.2360    0.0000 C   0  0
   15.0575    7.3593    0.0000 C   0  0
   14.3391    6.9488    0.0000 C   0  0
   13.6207    7.3593    0.0000 C   0  0
   12.9023    6.9488    0.0000 C   0  0
   12.1839    7.3593    0.0000 C   0  0
   11.4655    6.9488    0.0000 C   0  0
   10.7471    7.3593    0.0000 C   0  0
   10.0287    7.3593    0.0000 C   0  0
    9.3103    6.9488    0.0000 C   0  0
    8.5920    7.3593    0.0000 C   0  0
    7.8736    6.9488    0.0000 C   0  0
    7.1552    7.3593    0.0000 C   0  0
    6.4368    6.9488    0.0000 C   0  0
    5.7184    7.3593    0.0000 C   0  0
    5.0000    6.9488    0.0000 C   0  0
   19.2042    9.9993    0.0000 C   0  0
   18.4858    9.5878    0.0000 C   0  0
   17.7674    9.9993    0.0000 C   0  0
   17.0490    9.5878    0.0000 C   0  0
   16.3306    9.9993    0.0000 C   0  0
   15.6122    9.5878    0.0000 C   0  0
   14.8938    9.9993    0.0000 C   0  0
   14.1754    9.5878    0.0000 C   0  0
   13.4571    9.9993    0.0000 C   0  0
   12.7387    9.5878    0.0000 C   0  0
   12.0203    9.9993    0.0000 C   0  0
   11.3019    9.5878    0.0000 C   0  0
   10.5835    9.9993    0.0000 C   0  0
    9.8651    9.5878    0.0000 C   0  0
    9.1467    9.9993    0.0000 C   0  0
    8.4283    9.5878    0.0000 C   0  0
    7.7099    9.9993    0.0000 C   0  0
    6.9915    9.5878    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010265

> <Synonyms>
LMGL03010265

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010265

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23035

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4321    7.3745    0.0000 C   0  0
   18.7145    6.9613    0.0000 C   0  0  1  0  0  0
   17.9972    7.3745    0.0000 C   0  0
   17.2796    6.9613    0.0000 O   0  0
   16.5623    7.3745    0.0000 C   0  0
   16.5623    8.2036    0.0000 O   0  0
   18.2999    6.2440    0.0000 O   0  0
   17.5825    5.8293    0.0000 C   0  0
   17.5825    5.0000    0.0000 O   0  0
   16.8652    6.2440    0.0000 C   0  0
   15.8450    6.9613    0.0000 C   0  0
   19.4321    8.2029    0.0000 O   0  0
   20.0178    8.7887    0.0000 C   0  0
   20.0178    9.6172    0.0000 C   0  0
   20.7353    8.3744    0.0000 O   0  0
   16.1423    5.8293    0.0000 C   0  0
   15.4193    6.2440    0.0000 C   0  0
   14.6963    5.8293    0.0000 C   0  0
   13.9733    6.2440    0.0000 C   0  0
   13.2503    5.8293    0.0000 C   0  0
   12.5273    6.2440    0.0000 C   0  0
   11.8043    5.8293    0.0000 C   0  0
   11.0813    5.8293    0.0000 C   0  0
   10.3583    6.2440    0.0000 C   0  0
    9.6353    5.8293    0.0000 C   0  0
    8.9123    5.8293    0.0000 C   0  0
    8.1892    6.2440    0.0000 C   0  0
    7.4662    5.8293    0.0000 C   0  0
    6.7432    6.2440    0.0000 C   0  0
    6.0202    5.8293    0.0000 C   0  0
   15.1221    7.3745    0.0000 C   0  0
   14.3990    6.9613    0.0000 C   0  0
   13.6760    7.3745    0.0000 C   0  0
   12.9530    6.9613    0.0000 C   0  0
   12.2300    7.3745    0.0000 C   0  0
   11.5070    6.9613    0.0000 C   0  0
   10.7840    7.3745    0.0000 C   0  0
   10.0610    7.3745    0.0000 C   0  0
    9.3380    6.9613    0.0000 C   0  0
    8.6150    7.3745    0.0000 C   0  0
    7.8920    7.3745    0.0000 C   0  0
    7.1690    6.9613    0.0000 C   0  0
    6.4460    7.3745    0.0000 C   0  0
    5.7230    6.9613    0.0000 C   0  0
    5.0000    7.3745    0.0000 C   0  0
   19.2954   10.0314    0.0000 C   0  0
   18.5724    9.6173    0.0000 C   0  0
   17.8494   10.0314    0.0000 C   0  0
   17.1264    9.6173    0.0000 C   0  0
   16.4034   10.0314    0.0000 C   0  0
   15.6804    9.6173    0.0000 C   0  0
   14.9574   10.0314    0.0000 C   0  0
   14.2344    9.6173    0.0000 C   0  0
   13.5114   10.0314    0.0000 C   0  0
   12.7884    9.6173    0.0000 C   0  0
   12.0654   10.0314    0.0000 C   0  0
   11.3423    9.6173    0.0000 C   0  0
   10.6193   10.0314    0.0000 C   0  0
    9.8963    9.6173    0.0000 C   0  0
    9.1733   10.0314    0.0000 C   0  0
    8.4503    9.6173    0.0000 C   0  0
    7.7273   10.0314    0.0000 C   0  0
    7.0043    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010266

> <Synonyms>
LMGL03010266

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010266

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23036

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3401    7.3593    0.0000 C   0  0
   18.6271    6.9489    0.0000 C   0  0  1  0  0  0
   17.9144    7.3593    0.0000 C   0  0
   17.2014    6.9489    0.0000 O   0  0
   16.4887    7.3593    0.0000 C   0  0
   16.4887    8.1832    0.0000 O   0  0
   18.2151    6.2360    0.0000 O   0  0
   17.5023    5.8241    0.0000 C   0  0
   17.5023    5.0000    0.0000 O   0  0
   16.7896    6.2360    0.0000 C   0  0
   15.7759    6.9489    0.0000 C   0  0
   19.3401    8.1825    0.0000 O   0  0
   19.9221    8.7646    0.0000 C   0  0
   19.9221    9.5878    0.0000 C   0  0
   20.6350    8.3529    0.0000 O   0  0
   16.0713    5.8241    0.0000 C   0  0
   15.3529    6.2360    0.0000 C   0  0
   14.6345    5.8241    0.0000 C   0  0
   13.9161    6.2360    0.0000 C   0  0
   13.1977    5.8241    0.0000 C   0  0
   12.4793    6.2360    0.0000 C   0  0
   11.7609    5.8241    0.0000 C   0  0
   11.0425    6.2360    0.0000 C   0  0
   10.3241    5.8241    0.0000 C   0  0
    9.6057    6.2360    0.0000 C   0  0
    8.8873    5.8241    0.0000 C   0  0
    8.1689    6.2360    0.0000 C   0  0
    7.4505    5.8241    0.0000 C   0  0
    6.7321    6.2360    0.0000 C   0  0
    6.0137    5.8241    0.0000 C   0  0
    5.2953    6.2360    0.0000 C   0  0
   15.0576    7.3593    0.0000 C   0  0
   14.3392    6.9489    0.0000 C   0  0
   13.6208    7.3593    0.0000 C   0  0
   12.9024    6.9489    0.0000 C   0  0
   12.1840    7.3593    0.0000 C   0  0
   11.4656    6.9489    0.0000 C   0  0
   10.7472    7.3593    0.0000 C   0  0
   10.0288    6.9489    0.0000 C   0  0
    9.3104    7.3593    0.0000 C   0  0
    8.5920    6.9489    0.0000 C   0  0
    7.8736    7.3593    0.0000 C   0  0
    7.1552    6.9489    0.0000 C   0  0
    6.4368    7.3593    0.0000 C   0  0
    5.7184    6.9489    0.0000 C   0  0
    5.0000    7.3593    0.0000 C   0  0
   19.2043    9.9993    0.0000 C   0  0
   18.4859    9.5879    0.0000 C   0  0
   17.7675    9.9993    0.0000 C   0  0
   17.0491    9.5879    0.0000 C   0  0
   16.3307    9.9993    0.0000 C   0  0
   15.6123    9.5879    0.0000 C   0  0
   14.8939    9.9993    0.0000 C   0  0
   14.1755    9.5879    0.0000 C   0  0
   13.4571    9.9993    0.0000 C   0  0
   12.7387    9.9993    0.0000 C   0  0
   12.0203    9.5879    0.0000 C   0  0
   11.3019    9.9993    0.0000 C   0  0
   10.5835    9.5879    0.0000 C   0  0
    9.8651    9.9993    0.0000 C   0  0
    9.1467    9.5879    0.0000 C   0  0
    8.4284    9.9993    0.0000 C   0  0
    7.7100    9.5879    0.0000 C   0  0
    6.9916    9.9993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010269

> <Synonyms>
LMGL03010269

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010269

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23037

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4322    7.3745    0.0000 C   0  0
   18.7146    6.9614    0.0000 C   0  0  1  0  0  0
   17.9973    7.3745    0.0000 C   0  0
   17.2797    6.9614    0.0000 O   0  0
   16.5624    7.3745    0.0000 C   0  0
   16.5624    8.2036    0.0000 O   0  0
   18.3000    6.2440    0.0000 O   0  0
   17.5826    5.8294    0.0000 C   0  0
   17.5826    5.0000    0.0000 O   0  0
   16.8653    6.2440    0.0000 C   0  0
   15.8451    6.9614    0.0000 C   0  0
   19.4322    8.2029    0.0000 O   0  0
   20.0179    8.7888    0.0000 C   0  0
   20.0179    9.6172    0.0000 C   0  0
   20.7354    8.3745    0.0000 O   0  0
   16.1424    5.8294    0.0000 C   0  0
   15.4194    6.2440    0.0000 C   0  0
   14.6964    5.8294    0.0000 C   0  0
   13.9734    6.2440    0.0000 C   0  0
   13.2504    5.8294    0.0000 C   0  0
   12.5273    6.2440    0.0000 C   0  0
   11.8043    5.8294    0.0000 C   0  0
   11.0813    5.8294    0.0000 C   0  0
   10.3583    6.2440    0.0000 C   0  0
    9.6353    5.8294    0.0000 C   0  0
    8.9123    5.8294    0.0000 C   0  0
    8.1893    6.2440    0.0000 C   0  0
    7.4663    5.8294    0.0000 C   0  0
    6.7433    6.2440    0.0000 C   0  0
    6.0202    5.8294    0.0000 C   0  0
   15.1221    7.3745    0.0000 C   0  0
   14.3991    6.9614    0.0000 C   0  0
   13.6761    7.3745    0.0000 C   0  0
   12.9531    6.9614    0.0000 C   0  0
   12.2301    7.3745    0.0000 C   0  0
   11.5071    6.9614    0.0000 C   0  0
   10.7841    7.3745    0.0000 C   0  0
   10.0611    7.3745    0.0000 C   0  0
    9.3381    6.9614    0.0000 C   0  0
    8.6151    7.3745    0.0000 C   0  0
    7.8920    6.9614    0.0000 C   0  0
    7.1690    7.3745    0.0000 C   0  0
    6.4460    6.9614    0.0000 C   0  0
    5.7230    7.3745    0.0000 C   0  0
    5.0000    6.9614    0.0000 C   0  0
   19.2955   10.0315    0.0000 C   0  0
   18.5725    9.6173    0.0000 C   0  0
   17.8495   10.0315    0.0000 C   0  0
   17.1265    9.6173    0.0000 C   0  0
   16.4035   10.0315    0.0000 C   0  0
   15.6805    9.6173    0.0000 C   0  0
   14.9575   10.0315    0.0000 C   0  0
   14.2345    9.6173    0.0000 C   0  0
   13.5114   10.0315    0.0000 C   0  0
   12.7884   10.0315    0.0000 C   0  0
   12.0654    9.6173    0.0000 C   0  0
   11.3424   10.0315    0.0000 C   0  0
   10.6194    9.6173    0.0000 C   0  0
    9.8964   10.0315    0.0000 C   0  0
    9.1734    9.6173    0.0000 C   0  0
    8.4504   10.0315    0.0000 C   0  0
    7.7274    9.6173    0.0000 C   0  0
    7.0043   10.0315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010270

> <Synonyms>
LMGL03010270

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010270

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23038

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1049    7.3694    0.0000 C   0  0
   18.3889    6.9572    0.0000 C   0  0  1  0  0  0
   17.6731    7.3694    0.0000 C   0  0
   16.9570    6.9572    0.0000 O   0  0
   16.2413    7.3694    0.0000 C   0  0
   16.2413    8.1968    0.0000 O   0  0
   17.9751    6.2413    0.0000 O   0  0
   17.2592    5.8276    0.0000 C   0  0
   17.2592    5.0000    0.0000 O   0  0
   16.5435    6.2413    0.0000 C   0  0
   15.5254    6.9572    0.0000 C   0  0
   19.1049    8.1961    0.0000 O   0  0
   19.6894    8.7807    0.0000 C   0  0
   19.6894    9.6074    0.0000 C   0  0
   20.4054    8.3673    0.0000 O   0  0
   15.8221    5.8276    0.0000 C   0  0
   15.1006    6.2413    0.0000 C   0  0
   14.3792    5.8276    0.0000 C   0  0
   13.6577    6.2413    0.0000 C   0  0
   12.9362    5.8276    0.0000 C   0  0
   12.2147    6.2413    0.0000 C   0  0
   11.4933    5.8276    0.0000 C   0  0
   10.7718    5.8276    0.0000 C   0  0
   10.0503    6.2413    0.0000 C   0  0
    9.3288    5.8276    0.0000 C   0  0
    8.6074    6.2413    0.0000 C   0  0
    7.8859    5.8276    0.0000 C   0  0
    7.1644    6.2413    0.0000 C   0  0
    6.4429    5.8276    0.0000 C   0  0
    5.7215    6.2413    0.0000 C   0  0
    5.0000    5.8276    0.0000 C   0  0
   14.8040    7.3694    0.0000 C   0  0
   14.0826    6.9572    0.0000 C   0  0
   13.3611    7.3694    0.0000 C   0  0
   12.6396    6.9572    0.0000 C   0  0
   11.9181    7.3694    0.0000 C   0  0
   11.1967    6.9572    0.0000 C   0  0
   10.4752    7.3694    0.0000 C   0  0
    9.7537    6.9572    0.0000 C   0  0
    9.0322    7.3694    0.0000 C   0  0
    8.3108    6.9572    0.0000 C   0  0
    7.5893    7.3694    0.0000 C   0  0
    6.8678    6.9572    0.0000 C   0  0
    6.1463    7.3694    0.0000 C   0  0
    5.4249    6.9572    0.0000 C   0  0
   18.9685   10.0208    0.0000 C   0  0
   18.2471    9.6075    0.0000 C   0  0
   17.5256   10.0208    0.0000 C   0  0
   16.8041    9.6075    0.0000 C   0  0
   16.0826   10.0208    0.0000 C   0  0
   15.3612    9.6075    0.0000 C   0  0
   14.6397   10.0208    0.0000 C   0  0
   13.9182    9.6075    0.0000 C   0  0
   13.1967   10.0208    0.0000 C   0  0
   12.4753   10.0208    0.0000 C   0  0
   11.7538    9.6075    0.0000 C   0  0
   11.0323   10.0208    0.0000 C   0  0
   10.3109   10.0208    0.0000 C   0  0
    9.5894    9.6075    0.0000 C   0  0
    8.8679   10.0208    0.0000 C   0  0
    8.1464    9.6075    0.0000 C   0  0
    7.4250   10.0208    0.0000 C   0  0
    6.7035    9.6075    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010271

> <Synonyms>
LMGL03010271

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010271

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23039

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1047    7.3694    0.0000 C   0  0
   18.3887    6.9572    0.0000 C   0  0  1  0  0  0
   17.6729    7.3694    0.0000 C   0  0
   16.9569    6.9572    0.0000 O   0  0
   16.2411    7.3694    0.0000 C   0  0
   16.2411    8.1968    0.0000 O   0  0
   17.9749    6.2413    0.0000 O   0  0
   17.2591    5.8276    0.0000 C   0  0
   17.2591    5.0000    0.0000 O   0  0
   16.5433    6.2413    0.0000 C   0  0
   15.5253    6.9572    0.0000 C   0  0
   19.1047    8.1961    0.0000 O   0  0
   19.6892    8.7807    0.0000 C   0  0
   19.6892    9.6073    0.0000 C   0  0
   20.4051    8.3672    0.0000 O   0  0
   15.8220    5.8276    0.0000 C   0  0
   15.1005    6.2413    0.0000 C   0  0
   14.3790    5.8276    0.0000 C   0  0
   13.6576    6.2413    0.0000 C   0  0
   12.9361    5.8276    0.0000 C   0  0
   12.2146    6.2413    0.0000 C   0  0
   11.4932    5.8276    0.0000 C   0  0
   10.7717    6.2413    0.0000 C   0  0
   10.0502    5.8276    0.0000 C   0  0
    9.3288    6.2413    0.0000 C   0  0
    8.6073    5.8276    0.0000 C   0  0
    7.8859    6.2413    0.0000 C   0  0
    7.1644    5.8276    0.0000 C   0  0
    6.4429    6.2413    0.0000 C   0  0
    5.7215    5.8276    0.0000 C   0  0
    5.0000    6.2413    0.0000 C   0  0
   14.8039    7.3694    0.0000 C   0  0
   14.0824    6.9572    0.0000 C   0  0
   13.3610    7.3694    0.0000 C   0  0
   12.6395    6.9572    0.0000 C   0  0
   11.9180    7.3694    0.0000 C   0  0
   11.1966    6.9572    0.0000 C   0  0
   10.4751    7.3694    0.0000 C   0  0
    9.7536    7.3694    0.0000 C   0  0
    9.0322    6.9572    0.0000 C   0  0
    8.3107    7.3694    0.0000 C   0  0
    7.5893    6.9572    0.0000 C   0  0
    6.8678    7.3694    0.0000 C   0  0
    6.1463    6.9572    0.0000 C   0  0
    5.4249    7.3694    0.0000 C   0  0
   18.9683   10.0207    0.0000 C   0  0
   18.2469    9.6074    0.0000 C   0  0
   17.5254   10.0207    0.0000 C   0  0
   16.8039    9.6074    0.0000 C   0  0
   16.0825   10.0207    0.0000 C   0  0
   15.3610    9.6074    0.0000 C   0  0
   14.6396   10.0207    0.0000 C   0  0
   13.9181    9.6074    0.0000 C   0  0
   13.1966   10.0207    0.0000 C   0  0
   12.4752   10.0207    0.0000 C   0  0
   11.7537    9.6074    0.0000 C   0  0
   11.0322   10.0207    0.0000 C   0  0
   10.3108   10.0207    0.0000 C   0  0
    9.5893    9.6074    0.0000 C   0  0
    8.8678   10.0207    0.0000 C   0  0
    8.1464    9.6074    0.0000 C   0  0
    7.4249   10.0207    0.0000 C   0  0
    6.7035    9.6074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010272

> <Synonyms>
LMGL03010272

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010272

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23040

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4323    7.3745    0.0000 C   0  0
   18.7147    6.9614    0.0000 C   0  0  1  0  0  0
   17.9974    7.3745    0.0000 C   0  0
   17.2799    6.9614    0.0000 O   0  0
   16.5626    7.3745    0.0000 C   0  0
   16.5626    8.2037    0.0000 O   0  0
   18.3001    6.2440    0.0000 O   0  0
   17.5827    5.8294    0.0000 C   0  0
   17.5827    5.0000    0.0000 O   0  0
   16.8654    6.2440    0.0000 C   0  0
   15.8452    6.9614    0.0000 C   0  0
   19.4323    8.2030    0.0000 O   0  0
   20.0181    8.7888    0.0000 C   0  0
   20.0181    9.6173    0.0000 C   0  0
   20.7356    8.3745    0.0000 O   0  0
   16.1425    5.8294    0.0000 C   0  0
   15.4195    6.2440    0.0000 C   0  0
   14.6965    5.8294    0.0000 C   0  0
   13.9735    6.2440    0.0000 C   0  0
   13.2504    5.8294    0.0000 C   0  0
   12.5274    6.2440    0.0000 C   0  0
   11.8044    5.8294    0.0000 C   0  0
   11.0814    5.8294    0.0000 C   0  0
   10.3584    6.2440    0.0000 C   0  0
    9.6353    5.8294    0.0000 C   0  0
    8.9123    5.8294    0.0000 C   0  0
    8.1893    6.2440    0.0000 C   0  0
    7.4663    5.8294    0.0000 C   0  0
    6.7433    6.2440    0.0000 C   0  0
    6.0203    5.8294    0.0000 C   0  0
   15.1222    7.3745    0.0000 C   0  0
   14.3992    6.9614    0.0000 C   0  0
   13.6762    7.3745    0.0000 C   0  0
   12.9532    6.9614    0.0000 C   0  0
   12.2302    7.3745    0.0000 C   0  0
   11.5072    6.9614    0.0000 C   0  0
   10.7841    7.3745    0.0000 C   0  0
   10.0611    6.9614    0.0000 C   0  0
    9.3381    7.3745    0.0000 C   0  0
    8.6151    6.9614    0.0000 C   0  0
    7.8921    7.3745    0.0000 C   0  0
    7.1691    6.9614    0.0000 C   0  0
    6.4460    7.3745    0.0000 C   0  0
    5.7230    6.9614    0.0000 C   0  0
    5.0000    7.3745    0.0000 C   0  0
   19.2957   10.0315    0.0000 C   0  0
   18.5726    9.6174    0.0000 C   0  0
   17.8496   10.0315    0.0000 C   0  0
   17.1266    9.6174    0.0000 C   0  0
   16.4036   10.0315    0.0000 C   0  0
   15.6806    9.6174    0.0000 C   0  0
   14.9576   10.0315    0.0000 C   0  0
   14.2345    9.6174    0.0000 C   0  0
   13.5115   10.0315    0.0000 C   0  0
   12.7885   10.0315    0.0000 C   0  0
   12.0655    9.6174    0.0000 C   0  0
   11.3425   10.0315    0.0000 C   0  0
   10.6195   10.0315    0.0000 C   0  0
    9.8964    9.6174    0.0000 C   0  0
    9.1734   10.0315    0.0000 C   0  0
    8.4504    9.6174    0.0000 C   0  0
    7.7274   10.0315    0.0000 C   0  0
    7.0044    9.6174    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010273

> <Synonyms>
LMGL03010273

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010273

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23041

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4321    7.3745    0.0000 C   0  0
   18.7145    6.9614    0.0000 C   0  0  1  0  0  0
   17.9973    7.3745    0.0000 C   0  0
   17.2797    6.9614    0.0000 O   0  0
   16.5624    7.3745    0.0000 C   0  0
   16.5624    8.2036    0.0000 O   0  0
   18.2999    6.2440    0.0000 O   0  0
   17.5825    5.8293    0.0000 C   0  0
   17.5825    5.0000    0.0000 O   0  0
   16.8652    6.2440    0.0000 C   0  0
   15.8450    6.9614    0.0000 C   0  0
   19.4321    8.2029    0.0000 O   0  0
   20.0179    8.7888    0.0000 C   0  0
   20.0179    9.6172    0.0000 C   0  0
   20.7353    8.3744    0.0000 O   0  0
   16.1423    5.8293    0.0000 C   0  0
   15.4193    6.2440    0.0000 C   0  0
   14.6963    5.8293    0.0000 C   0  0
   13.9733    6.2440    0.0000 C   0  0
   13.2503    5.8293    0.0000 C   0  0
   12.5273    6.2440    0.0000 C   0  0
   11.8043    5.8293    0.0000 C   0  0
   11.0813    5.8293    0.0000 C   0  0
   10.3583    6.2440    0.0000 C   0  0
    9.6353    5.8293    0.0000 C   0  0
    8.9123    6.2440    0.0000 C   0  0
    8.1893    5.8293    0.0000 C   0  0
    7.4663    6.2440    0.0000 C   0  0
    6.7433    5.8293    0.0000 C   0  0
    6.0202    6.2440    0.0000 C   0  0
   15.1221    7.3745    0.0000 C   0  0
   14.3991    6.9614    0.0000 C   0  0
   13.6761    7.3745    0.0000 C   0  0
   12.9531    6.9614    0.0000 C   0  0
   12.2301    7.3745    0.0000 C   0  0
   11.5071    6.9614    0.0000 C   0  0
   10.7841    7.3745    0.0000 C   0  0
   10.0611    7.3745    0.0000 C   0  0
    9.3380    6.9614    0.0000 C   0  0
    8.6150    7.3745    0.0000 C   0  0
    7.8920    6.9614    0.0000 C   0  0
    7.1690    7.3745    0.0000 C   0  0
    6.4460    6.9614    0.0000 C   0  0
    5.7230    7.3745    0.0000 C   0  0
    5.0000    6.9614    0.0000 C   0  0
   19.2955   10.0314    0.0000 C   0  0
   18.5725    9.6173    0.0000 C   0  0
   17.8494   10.0314    0.0000 C   0  0
   17.1264    9.6173    0.0000 C   0  0
   16.4034   10.0314    0.0000 C   0  0
   15.6804    9.6173    0.0000 C   0  0
   14.9574   10.0314    0.0000 C   0  0
   14.2344    9.6173    0.0000 C   0  0
   13.5114   10.0314    0.0000 C   0  0
   12.7884   10.0314    0.0000 C   0  0
   12.0654    9.6173    0.0000 C   0  0
   11.3424   10.0314    0.0000 C   0  0
   10.6194   10.0314    0.0000 C   0  0
    9.8964    9.6173    0.0000 C   0  0
    9.1734   10.0314    0.0000 C   0  0
    8.4504    9.6173    0.0000 C   0  0
    7.7273   10.0314    0.0000 C   0  0
    7.0043    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010274

> <Synonyms>
LMGL03010274

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010274

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23042

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1048    7.3694    0.0000 C   0  0
   18.3888    6.9572    0.0000 C   0  0  1  0  0  0
   17.6730    7.3694    0.0000 C   0  0
   16.9570    6.9572    0.0000 O   0  0
   16.2412    7.3694    0.0000 C   0  0
   16.2412    8.1968    0.0000 O   0  0
   17.9750    6.2413    0.0000 O   0  0
   17.2592    5.8276    0.0000 C   0  0
   17.2592    5.0000    0.0000 O   0  0
   16.5434    6.2413    0.0000 C   0  0
   15.5254    6.9572    0.0000 C   0  0
   19.1048    8.1961    0.0000 O   0  0
   19.6893    8.7807    0.0000 C   0  0
   19.6893    9.6074    0.0000 C   0  0
   20.4053    8.3673    0.0000 O   0  0
   15.8221    5.8276    0.0000 C   0  0
   15.1006    6.2413    0.0000 C   0  0
   14.3791    5.8276    0.0000 C   0  0
   13.6576    6.2413    0.0000 C   0  0
   12.9362    5.8276    0.0000 C   0  0
   12.2147    6.2413    0.0000 C   0  0
   11.4932    5.8276    0.0000 C   0  0
   10.7718    6.2413    0.0000 C   0  0
   10.0503    5.8276    0.0000 C   0  0
    9.3288    6.2413    0.0000 C   0  0
    8.6074    5.8276    0.0000 C   0  0
    7.8859    6.2413    0.0000 C   0  0
    7.1644    5.8276    0.0000 C   0  0
    6.4429    6.2413    0.0000 C   0  0
    5.7215    5.8276    0.0000 C   0  0
    5.0000    6.2413    0.0000 C   0  0
   14.8040    7.3694    0.0000 C   0  0
   14.0825    6.9572    0.0000 C   0  0
   13.3610    7.3694    0.0000 C   0  0
   12.6396    6.9572    0.0000 C   0  0
   11.9181    7.3694    0.0000 C   0  0
   11.1966    6.9572    0.0000 C   0  0
   10.4752    7.3694    0.0000 C   0  0
    9.7537    6.9572    0.0000 C   0  0
    9.0322    7.3694    0.0000 C   0  0
    8.3107    6.9572    0.0000 C   0  0
    7.5893    7.3694    0.0000 C   0  0
    6.8678    6.9572    0.0000 C   0  0
    6.1463    7.3694    0.0000 C   0  0
    5.4249    6.9572    0.0000 C   0  0
   18.9685   10.0207    0.0000 C   0  0
   18.2470    9.6075    0.0000 C   0  0
   17.5255   10.0207    0.0000 C   0  0
   16.8041    9.6075    0.0000 C   0  0
   16.0826   10.0207    0.0000 C   0  0
   15.3611    9.6075    0.0000 C   0  0
   14.6396    9.6075    0.0000 C   0  0
   13.9182   10.0207    0.0000 C   0  0
   13.1967    9.6075    0.0000 C   0  0
   12.4752    9.6075    0.0000 C   0  0
   11.7538   10.0207    0.0000 C   0  0
   11.0323    9.6075    0.0000 C   0  0
   10.3108    9.6075    0.0000 C   0  0
    9.5894   10.0207    0.0000 C   0  0
    8.8679    9.6075    0.0000 C   0  0
    8.1464   10.0207    0.0000 C   0  0
    7.4249    9.6075    0.0000 C   0  0
    6.7035   10.0207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010275

> <Synonyms>
LMGL03010275

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010275

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23043

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7706    7.3851    0.0000 C   0  0
   18.0498    6.9702    0.0000 C   0  0  1  0  0  0
   17.3293    7.3851    0.0000 C   0  0
   16.6085    6.9702    0.0000 O   0  0
   15.8880    7.3851    0.0000 C   0  0
   15.8880    8.2180    0.0000 O   0  0
   17.6333    6.2496    0.0000 O   0  0
   16.9127    5.8331    0.0000 C   0  0
   16.9127    5.0000    0.0000 O   0  0
   16.1922    6.2496    0.0000 C   0  0
   15.1674    6.9702    0.0000 C   0  0
   18.7706    8.2173    0.0000 O   0  0
   19.3590    8.8057    0.0000 C   0  0
   19.3590    9.6379    0.0000 C   0  0
   20.0797    8.3896    0.0000 O   0  0
   15.4661    5.8331    0.0000 C   0  0
   14.7398    6.2496    0.0000 C   0  0
   14.0136    5.8331    0.0000 C   0  0
   13.2873    6.2496    0.0000 C   0  0
   12.5611    5.8331    0.0000 C   0  0
   11.8348    6.2496    0.0000 C   0  0
   11.1086    5.8331    0.0000 C   0  0
   10.3823    5.8331    0.0000 C   0  0
    9.6561    6.2496    0.0000 C   0  0
    8.9298    5.8331    0.0000 C   0  0
    8.2036    5.8331    0.0000 C   0  0
    7.4773    6.2496    0.0000 C   0  0
    6.7511    5.8331    0.0000 C   0  0
    6.0248    6.2496    0.0000 C   0  0
    5.2986    5.8331    0.0000 C   0  0
   14.4412    7.3851    0.0000 C   0  0
   13.7150    6.9702    0.0000 C   0  0
   12.9887    7.3851    0.0000 C   0  0
   12.2625    6.9702    0.0000 C   0  0
   11.5362    7.3851    0.0000 C   0  0
   10.8100    6.9702    0.0000 C   0  0
   10.0837    7.3851    0.0000 C   0  0
    9.3575    7.3851    0.0000 C   0  0
    8.6312    6.9702    0.0000 C   0  0
    7.9050    7.3851    0.0000 C   0  0
    7.1787    6.9702    0.0000 C   0  0
    6.4525    7.3851    0.0000 C   0  0
    5.7262    6.9702    0.0000 C   0  0
    5.0000    7.3851    0.0000 C   0  0
   18.6333   10.0540    0.0000 C   0  0
   17.9071    9.6380    0.0000 C   0  0
   17.1808   10.0540    0.0000 C   0  0
   16.4546    9.6380    0.0000 C   0  0
   15.7283   10.0540    0.0000 C   0  0
   15.0021    9.6380    0.0000 C   0  0
   14.2758    9.6380    0.0000 C   0  0
   13.5496   10.0540    0.0000 C   0  0
   12.8233    9.6380    0.0000 C   0  0
   12.0971    9.6380    0.0000 C   0  0
   11.3708   10.0540    0.0000 C   0  0
   10.6446    9.6380    0.0000 C   0  0
    9.9183    9.6380    0.0000 C   0  0
    9.1921   10.0540    0.0000 C   0  0
    8.4658    9.6380    0.0000 C   0  0
    7.7396   10.0540    0.0000 C   0  0
    7.0133    9.6380    0.0000 C   0  0
    6.2871   10.0540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010276

> <Synonyms>
LMGL03010276

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010276

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23044

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4323    7.3745    0.0000 C   0  0
   18.7147    6.9614    0.0000 C   0  0  1  0  0  0
   17.9974    7.3745    0.0000 C   0  0
   17.2798    6.9614    0.0000 O   0  0
   16.5625    7.3745    0.0000 C   0  0
   16.5625    8.2037    0.0000 O   0  0
   18.3000    6.2440    0.0000 O   0  0
   17.5827    5.8294    0.0000 C   0  0
   17.5827    5.0000    0.0000 O   0  0
   16.8654    6.2440    0.0000 C   0  0
   15.8451    6.9614    0.0000 C   0  0
   19.4323    8.2030    0.0000 O   0  0
   20.0180    8.7888    0.0000 C   0  0
   20.0180    9.6172    0.0000 C   0  0
   20.7355    8.3745    0.0000 O   0  0
   16.1425    5.8294    0.0000 C   0  0
   15.4194    6.2440    0.0000 C   0  0
   14.6964    5.8294    0.0000 C   0  0
   13.9734    6.2440    0.0000 C   0  0
   13.2504    5.8294    0.0000 C   0  0
   12.5274    6.2440    0.0000 C   0  0
   11.8044    5.8294    0.0000 C   0  0
   11.0814    5.8294    0.0000 C   0  0
   10.3583    6.2440    0.0000 C   0  0
    9.6353    5.8294    0.0000 C   0  0
    8.9123    6.2440    0.0000 C   0  0
    8.1893    5.8294    0.0000 C   0  0
    7.4663    6.2440    0.0000 C   0  0
    6.7433    5.8294    0.0000 C   0  0
    6.0203    6.2440    0.0000 C   0  0
   15.1222    7.3745    0.0000 C   0  0
   14.3992    6.9614    0.0000 C   0  0
   13.6762    7.3745    0.0000 C   0  0
   12.9532    6.9614    0.0000 C   0  0
   12.2301    7.3745    0.0000 C   0  0
   11.5071    6.9614    0.0000 C   0  0
   10.7841    7.3745    0.0000 C   0  0
   10.0611    6.9614    0.0000 C   0  0
    9.3381    7.3745    0.0000 C   0  0
    8.6151    6.9614    0.0000 C   0  0
    7.8921    7.3745    0.0000 C   0  0
    7.1690    6.9614    0.0000 C   0  0
    6.4460    7.3745    0.0000 C   0  0
    5.7230    6.9614    0.0000 C   0  0
    5.0000    7.3745    0.0000 C   0  0
   19.2956   10.0315    0.0000 C   0  0
   18.5726    9.6173    0.0000 C   0  0
   17.8496   10.0315    0.0000 C   0  0
   17.1266    9.6173    0.0000 C   0  0
   16.4035   10.0315    0.0000 C   0  0
   15.6805    9.6173    0.0000 C   0  0
   14.9575    9.6173    0.0000 C   0  0
   14.2345   10.0315    0.0000 C   0  0
   13.5115    9.6173    0.0000 C   0  0
   12.7885    9.6173    0.0000 C   0  0
   12.0655   10.0315    0.0000 C   0  0
   11.3424    9.6173    0.0000 C   0  0
   10.6194    9.6173    0.0000 C   0  0
    9.8964   10.0315    0.0000 C   0  0
    9.1734    9.6173    0.0000 C   0  0
    8.4504   10.0315    0.0000 C   0  0
    7.7274    9.6173    0.0000 C   0  0
    7.0044   10.0315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010277

> <Synonyms>
LMGL03010277

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010277

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23045

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7707    7.3851    0.0000 C   0  0
   18.0499    6.9702    0.0000 C   0  0  1  0  0  0
   17.3294    7.3851    0.0000 C   0  0
   16.6086    6.9702    0.0000 O   0  0
   15.8881    7.3851    0.0000 C   0  0
   15.8881    8.2180    0.0000 O   0  0
   17.6334    6.2496    0.0000 O   0  0
   16.9128    5.8331    0.0000 C   0  0
   16.9128    5.0000    0.0000 O   0  0
   16.1923    6.2496    0.0000 C   0  0
   15.1675    6.9702    0.0000 C   0  0
   18.7707    8.2173    0.0000 O   0  0
   19.3591    8.8058    0.0000 C   0  0
   19.3591    9.6380    0.0000 C   0  0
   20.0798    8.3896    0.0000 O   0  0
   15.4662    5.8331    0.0000 C   0  0
   14.7399    6.2496    0.0000 C   0  0
   14.0137    5.8331    0.0000 C   0  0
   13.2874    6.2496    0.0000 C   0  0
   12.5611    5.8331    0.0000 C   0  0
   11.8349    6.2496    0.0000 C   0  0
   11.1086    5.8331    0.0000 C   0  0
   10.3824    5.8331    0.0000 C   0  0
    9.6561    6.2496    0.0000 C   0  0
    8.9299    5.8331    0.0000 C   0  0
    8.2036    5.8331    0.0000 C   0  0
    7.4773    6.2496    0.0000 C   0  0
    6.7511    5.8331    0.0000 C   0  0
    6.0248    6.2496    0.0000 C   0  0
    5.2986    5.8331    0.0000 C   0  0
   14.4413    7.3851    0.0000 C   0  0
   13.7151    6.9702    0.0000 C   0  0
   12.9888    7.3851    0.0000 C   0  0
   12.2626    6.9702    0.0000 C   0  0
   11.5363    7.3851    0.0000 C   0  0
   10.8101    6.9702    0.0000 C   0  0
   10.0838    7.3851    0.0000 C   0  0
    9.3575    6.9702    0.0000 C   0  0
    8.6313    7.3851    0.0000 C   0  0
    7.9050    6.9702    0.0000 C   0  0
    7.1788    7.3851    0.0000 C   0  0
    6.4525    6.9702    0.0000 C   0  0
    5.7263    7.3851    0.0000 C   0  0
    5.0000    6.9702    0.0000 C   0  0
   18.6334   10.0540    0.0000 C   0  0
   17.9072    9.6381    0.0000 C   0  0
   17.1809   10.0540    0.0000 C   0  0
   16.4547   10.0540    0.0000 C   0  0
   15.7284    9.6381    0.0000 C   0  0
   15.0022   10.0540    0.0000 C   0  0
   14.2759   10.0540    0.0000 C   0  0
   13.5497    9.6381    0.0000 C   0  0
   12.8234   10.0540    0.0000 C   0  0
   12.0971   10.0540    0.0000 C   0  0
   11.3709    9.6381    0.0000 C   0  0
   10.6446   10.0540    0.0000 C   0  0
    9.9184   10.0540    0.0000 C   0  0
    9.1921    9.6381    0.0000 C   0  0
    8.4659   10.0540    0.0000 C   0  0
    7.7396    9.6381    0.0000 C   0  0
    7.0133   10.0540    0.0000 C   0  0
    6.2871    9.6381    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010278

> <Synonyms>
LMGL03010278

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010278

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23046

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7705    7.3851    0.0000 C   0  0
   18.0497    6.9701    0.0000 C   0  0  1  0  0  0
   17.3292    7.3851    0.0000 C   0  0
   16.6084    6.9701    0.0000 O   0  0
   15.8879    7.3851    0.0000 C   0  0
   15.8879    8.2180    0.0000 O   0  0
   17.6332    6.2495    0.0000 O   0  0
   16.9127    5.8331    0.0000 C   0  0
   16.9127    5.0000    0.0000 O   0  0
   16.1922    6.2495    0.0000 C   0  0
   15.1673    6.9701    0.0000 C   0  0
   18.7705    8.2173    0.0000 O   0  0
   19.3589    8.8057    0.0000 C   0  0
   19.3589    9.6379    0.0000 C   0  0
   20.0796    8.3896    0.0000 O   0  0
   15.4660    5.8331    0.0000 C   0  0
   14.7398    6.2495    0.0000 C   0  0
   14.0135    5.8331    0.0000 C   0  0
   13.2873    6.2495    0.0000 C   0  0
   12.5610    5.8331    0.0000 C   0  0
   11.8348    6.2495    0.0000 C   0  0
   11.1085    5.8331    0.0000 C   0  0
   10.3823    5.8331    0.0000 C   0  0
    9.6560    6.2495    0.0000 C   0  0
    8.9298    5.8331    0.0000 C   0  0
    8.2036    6.2495    0.0000 C   0  0
    7.4773    5.8331    0.0000 C   0  0
    6.7511    6.2495    0.0000 C   0  0
    6.0248    5.8331    0.0000 C   0  0
    5.2986    6.2495    0.0000 C   0  0
   14.4412    7.3851    0.0000 C   0  0
   13.7150    6.9701    0.0000 C   0  0
   12.9887    7.3851    0.0000 C   0  0
   12.2625    6.9701    0.0000 C   0  0
   11.5362    7.3851    0.0000 C   0  0
   10.8100    6.9701    0.0000 C   0  0
   10.0837    7.3851    0.0000 C   0  0
    9.3575    7.3851    0.0000 C   0  0
    8.6312    6.9701    0.0000 C   0  0
    7.9050    7.3851    0.0000 C   0  0
    7.1787    6.9701    0.0000 C   0  0
    6.4525    7.3851    0.0000 C   0  0
    5.7262    6.9701    0.0000 C   0  0
    5.0000    7.3851    0.0000 C   0  0
   18.6332   10.0540    0.0000 C   0  0
   17.9070    9.6380    0.0000 C   0  0
   17.1808   10.0540    0.0000 C   0  0
   16.4545   10.0540    0.0000 C   0  0
   15.7283    9.6380    0.0000 C   0  0
   15.0020   10.0540    0.0000 C   0  0
   14.2758   10.0540    0.0000 C   0  0
   13.5495    9.6380    0.0000 C   0  0
   12.8233   10.0540    0.0000 C   0  0
   12.0970   10.0540    0.0000 C   0  0
   11.3708    9.6380    0.0000 C   0  0
   10.6445   10.0540    0.0000 C   0  0
    9.9183   10.0540    0.0000 C   0  0
    9.1921    9.6380    0.0000 C   0  0
    8.4658   10.0540    0.0000 C   0  0
    7.7396    9.6380    0.0000 C   0  0
    7.0133   10.0540    0.0000 C   0  0
    6.2871    9.6380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010279

> <Synonyms>
LMGL03010279

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010279

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23047

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4322    7.3745    0.0000 C   0  0
   18.7146    6.9614    0.0000 C   0  0  1  0  0  0
   17.9973    7.3745    0.0000 C   0  0
   17.2797    6.9614    0.0000 O   0  0
   16.5624    7.3745    0.0000 C   0  0
   16.5624    8.2036    0.0000 O   0  0
   18.3000    6.2440    0.0000 O   0  0
   17.5826    5.8294    0.0000 C   0  0
   17.5826    5.0000    0.0000 O   0  0
   16.8653    6.2440    0.0000 C   0  0
   15.8451    6.9614    0.0000 C   0  0
   19.4322    8.2029    0.0000 O   0  0
   20.0179    8.7888    0.0000 C   0  0
   20.0179    9.6172    0.0000 C   0  0
   20.7354    8.3745    0.0000 O   0  0
   16.1424    5.8294    0.0000 C   0  0
   15.4194    6.2440    0.0000 C   0  0
   14.6964    5.8294    0.0000 C   0  0
   13.9734    6.2440    0.0000 C   0  0
   13.2504    5.8294    0.0000 C   0  0
   12.5273    6.2440    0.0000 C   0  0
   11.8043    5.8294    0.0000 C   0  0
   11.0813    6.2440    0.0000 C   0  0
   10.3583    5.8294    0.0000 C   0  0
    9.6353    6.2440    0.0000 C   0  0
    8.9123    5.8294    0.0000 C   0  0
    8.1893    6.2440    0.0000 C   0  0
    7.4663    5.8294    0.0000 C   0  0
    6.7433    6.2440    0.0000 C   0  0
    6.0202    5.8294    0.0000 C   0  0
   15.1221    7.3745    0.0000 C   0  0
   14.3991    6.9614    0.0000 C   0  0
   13.6761    7.3745    0.0000 C   0  0
   12.9531    6.9614    0.0000 C   0  0
   12.2301    7.3745    0.0000 C   0  0
   11.5071    6.9614    0.0000 C   0  0
   10.7841    7.3745    0.0000 C   0  0
   10.0611    6.9614    0.0000 C   0  0
    9.3381    7.3745    0.0000 C   0  0
    8.6151    6.9614    0.0000 C   0  0
    7.8920    7.3745    0.0000 C   0  0
    7.1690    6.9614    0.0000 C   0  0
    6.4460    7.3745    0.0000 C   0  0
    5.7230    6.9614    0.0000 C   0  0
    5.0000    7.3745    0.0000 C   0  0
   19.2955   10.0315    0.0000 C   0  0
   18.5725    9.6173    0.0000 C   0  0
   17.8495   10.0315    0.0000 C   0  0
   17.1265   10.0315    0.0000 C   0  0
   16.4035    9.6173    0.0000 C   0  0
   15.6805   10.0315    0.0000 C   0  0
   14.9575   10.0315    0.0000 C   0  0
   14.2345    9.6173    0.0000 C   0  0
   13.5114   10.0315    0.0000 C   0  0
   12.7884   10.0315    0.0000 C   0  0
   12.0654    9.6173    0.0000 C   0  0
   11.3424   10.0315    0.0000 C   0  0
   10.6194   10.0315    0.0000 C   0  0
    9.8964    9.6173    0.0000 C   0  0
    9.1734   10.0315    0.0000 C   0  0
    8.4504    9.6173    0.0000 C   0  0
    7.7274   10.0315    0.0000 C   0  0
    7.0043    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010280

> <Synonyms>
LMGL03010280

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010280

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23048

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7707    7.3851    0.0000 C   0  0
   18.0499    6.9702    0.0000 C   0  0  1  0  0  0
   17.3294    7.3851    0.0000 C   0  0
   16.6085    6.9702    0.0000 O   0  0
   15.8880    7.3851    0.0000 C   0  0
   15.8880    8.2180    0.0000 O   0  0
   17.6334    6.2496    0.0000 O   0  0
   16.9128    5.8331    0.0000 C   0  0
   16.9128    5.0000    0.0000 O   0  0
   16.1923    6.2496    0.0000 C   0  0
   15.1674    6.9702    0.0000 C   0  0
   18.7707    8.2173    0.0000 O   0  0
   19.3590    8.8058    0.0000 C   0  0
   19.3590    9.6379    0.0000 C   0  0
   20.0797    8.3896    0.0000 O   0  0
   15.4661    5.8331    0.0000 C   0  0
   14.7399    6.2496    0.0000 C   0  0
   14.0136    5.8331    0.0000 C   0  0
   13.2874    6.2496    0.0000 C   0  0
   12.5611    5.8331    0.0000 C   0  0
   11.8348    6.2496    0.0000 C   0  0
   11.1086    5.8331    0.0000 C   0  0
   10.3823    5.8331    0.0000 C   0  0
    9.6561    6.2496    0.0000 C   0  0
    8.9298    5.8331    0.0000 C   0  0
    8.2036    6.2496    0.0000 C   0  0
    7.4773    5.8331    0.0000 C   0  0
    6.7511    6.2496    0.0000 C   0  0
    6.0248    5.8331    0.0000 C   0  0
    5.2986    6.2496    0.0000 C   0  0
   14.4413    7.3851    0.0000 C   0  0
   13.7150    6.9702    0.0000 C   0  0
   12.9888    7.3851    0.0000 C   0  0
   12.2625    6.9702    0.0000 C   0  0
   11.5363    7.3851    0.0000 C   0  0
   10.8100    6.9702    0.0000 C   0  0
   10.0838    7.3851    0.0000 C   0  0
    9.3575    6.9702    0.0000 C   0  0
    8.6313    7.3851    0.0000 C   0  0
    7.9050    6.9702    0.0000 C   0  0
    7.1788    7.3851    0.0000 C   0  0
    6.4525    6.9702    0.0000 C   0  0
    5.7263    7.3851    0.0000 C   0  0
    5.0000    6.9702    0.0000 C   0  0
   18.6334   10.0540    0.0000 C   0  0
   17.9071    9.6380    0.0000 C   0  0
   17.1809   10.0540    0.0000 C   0  0
   16.4546   10.0540    0.0000 C   0  0
   15.7284    9.6380    0.0000 C   0  0
   15.0021   10.0540    0.0000 C   0  0
   14.2759   10.0540    0.0000 C   0  0
   13.5496    9.6380    0.0000 C   0  0
   12.8234   10.0540    0.0000 C   0  0
   12.0971   10.0540    0.0000 C   0  0
   11.3709    9.6380    0.0000 C   0  0
   10.6446   10.0540    0.0000 C   0  0
    9.9183   10.0540    0.0000 C   0  0
    9.1921    9.6380    0.0000 C   0  0
    8.4658   10.0540    0.0000 C   0  0
    7.7396   10.0540    0.0000 C   0  0
    7.0133    9.6380    0.0000 C   0  0
    6.2871   10.0540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010281

> <Synonyms>
LMGL03010281

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010281

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23049

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.7705    7.3851    0.0000 C   0  0
   18.0497    6.9701    0.0000 C   0  0  1  0  0  0
   17.3292    7.3851    0.0000 C   0  0
   16.6084    6.9701    0.0000 O   0  0
   15.8879    7.3851    0.0000 C   0  0
   15.8879    8.2180    0.0000 O   0  0
   17.6332    6.2495    0.0000 O   0  0
   16.9126    5.8331    0.0000 C   0  0
   16.9126    5.0000    0.0000 O   0  0
   16.1921    6.2495    0.0000 C   0  0
   15.1673    6.9701    0.0000 C   0  0
   18.7705    8.2173    0.0000 O   0  0
   19.3588    8.8057    0.0000 C   0  0
   19.3588    9.6379    0.0000 C   0  0
   20.0795    8.3895    0.0000 O   0  0
   15.4660    5.8331    0.0000 C   0  0
   14.7397    6.2495    0.0000 C   0  0
   14.0135    5.8331    0.0000 C   0  0
   13.2872    6.2495    0.0000 C   0  0
   12.5610    5.8331    0.0000 C   0  0
   11.8347    6.2495    0.0000 C   0  0
   11.1085    5.8331    0.0000 C   0  0
   10.3823    6.2495    0.0000 C   0  0
    9.6560    5.8331    0.0000 C   0  0
    8.9298    6.2495    0.0000 C   0  0
    8.2035    5.8331    0.0000 C   0  0
    7.4773    6.2495    0.0000 C   0  0
    6.7511    5.8331    0.0000 C   0  0
    6.0248    6.2495    0.0000 C   0  0
    5.2986    5.8331    0.0000 C   0  0
   14.4412    7.3851    0.0000 C   0  0
   13.7149    6.9701    0.0000 C   0  0
   12.9887    7.3851    0.0000 C   0  0
   12.2624    6.9701    0.0000 C   0  0
   11.5362    7.3851    0.0000 C   0  0
   10.8099    6.9701    0.0000 C   0  0
   10.0837    7.3851    0.0000 C   0  0
    9.3575    7.3851    0.0000 C   0  0
    8.6312    6.9701    0.0000 C   0  0
    7.9050    7.3851    0.0000 C   0  0
    7.1787    6.9701    0.0000 C   0  0
    6.4525    7.3851    0.0000 C   0  0
    5.7262    6.9701    0.0000 C   0  0
    5.0000    7.3851    0.0000 C   0  0
   18.6332   10.0539    0.0000 C   0  0
   17.9069    9.6380    0.0000 C   0  0
   17.1807   10.0539    0.0000 C   0  0
   16.4545   10.0539    0.0000 C   0  0
   15.7282    9.6380    0.0000 C   0  0
   15.0020   10.0539    0.0000 C   0  0
   14.2757   10.0539    0.0000 C   0  0
   13.5495    9.6380    0.0000 C   0  0
   12.8232   10.0539    0.0000 C   0  0
   12.0970   10.0539    0.0000 C   0  0
   11.3708    9.6380    0.0000 C   0  0
   10.6445   10.0539    0.0000 C   0  0
    9.9183   10.0539    0.0000 C   0  0
    9.1920    9.6380    0.0000 C   0  0
    8.4658   10.0539    0.0000 C   0  0
    7.7395   10.0539    0.0000 C   0  0
    7.0133    9.6380    0.0000 C   0  0
    6.2871   10.0539    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010282

> <Synonyms>
LMGL03010282

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010282

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23050

> <Molecular_Formula>
C56H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.5938    7.3545    0.0000 C   0  0
   17.8822    6.9449    0.0000 C   0  0  1  0  0  0
   17.1710    7.3545    0.0000 C   0  0
   16.4594    6.9449    0.0000 O   0  0
   15.7482    7.3545    0.0000 C   0  0
   15.7482    8.1767    0.0000 O   0  0
   17.4711    6.2335    0.0000 O   0  0
   16.7597    5.8224    0.0000 C   0  0
   16.7597    5.0000    0.0000 O   0  0
   16.0485    6.2335    0.0000 C   0  0
   15.0368    6.9449    0.0000 C   0  0
   18.5938    8.1760    0.0000 O   0  0
   19.1746    8.7569    0.0000 C   0  0
   19.1746    9.5784    0.0000 C   0  0
   19.8860    8.3460    0.0000 O   0  0
   15.3317    5.8224    0.0000 C   0  0
   14.6147    6.2335    0.0000 C   0  0
   13.8978    5.8224    0.0000 C   0  0
   13.1809    6.2335    0.0000 C   0  0
   12.4640    5.8224    0.0000 C   0  0
   11.7470    6.2335    0.0000 C   0  0
   11.0301    5.8224    0.0000 C   0  0
   10.3132    6.2335    0.0000 C   0  0
    9.5963    5.8224    0.0000 C   0  0
    8.8794    6.2335    0.0000 C   0  0
    8.1624    5.8224    0.0000 C   0  0
    7.4455    6.2335    0.0000 C   0  0
    6.7286    5.8224    0.0000 C   0  0
    6.0117    6.2335    0.0000 C   0  0
    5.2947    5.8224    0.0000 C   0  0
   14.3200    7.3545    0.0000 C   0  0
   13.6031    6.9449    0.0000 C   0  0
   12.8862    7.3545    0.0000 C   0  0
   12.1692    6.9449    0.0000 C   0  0
   11.4523    7.3545    0.0000 C   0  0
   10.7354    6.9449    0.0000 C   0  0
   10.0185    7.3545    0.0000 C   0  0
    9.3015    6.9449    0.0000 C   0  0
    8.5846    7.3545    0.0000 C   0  0
    7.8677    6.9449    0.0000 C   0  0
    7.1508    7.3545    0.0000 C   0  0
    6.4338    6.9449    0.0000 C   0  0
    5.7169    7.3545    0.0000 C   0  0
    5.0000    6.9449    0.0000 C   0  0
   18.4582    9.9891    0.0000 C   0  0
   17.7413    9.5785    0.0000 C   0  0
   17.0244    9.9891    0.0000 C   0  0
   16.3075    9.5785    0.0000 C   0  0
   15.5906    9.9891    0.0000 C   0  0
   14.8736    9.5785    0.0000 C   0  0
   14.1567    9.9891    0.0000 C   0  0
   13.4398    9.5785    0.0000 C   0  0
   12.7229    9.9891    0.0000 C   0  0
   12.0059    9.5785    0.0000 C   0  0
   11.2890    9.9891    0.0000 C   0  0
   10.5721    9.5785    0.0000 C   0  0
    9.8552    9.9891    0.0000 C   0  0
    9.1382    9.5785    0.0000 C   0  0
    8.4213    9.9891    0.0000 C   0  0
    7.7044    9.5785    0.0000 C   0  0
    6.9875    9.9891    0.0000 C   0  0
    6.2705    9.5785    0.0000 C   0  0
    5.5536    9.9891    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010283

> <Synonyms>
LMGL03010283

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010283

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23051

> <Molecular_Formula>
C57H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.83024

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.6524    7.3647    0.0000 C   0  0
   17.9378    6.9532    0.0000 C   0  0  1  0  0  0
   17.2235    7.3647    0.0000 C   0  0
   16.5089    6.9532    0.0000 O   0  0
   15.7945    7.3647    0.0000 C   0  0
   15.7945    8.1904    0.0000 O   0  0
   17.5249    6.2388    0.0000 O   0  0
   16.8105    5.8259    0.0000 C   0  0
   16.8105    5.0000    0.0000 O   0  0
   16.0962    6.2388    0.0000 C   0  0
   15.0801    6.9532    0.0000 C   0  0
   18.6524    8.1897    0.0000 O   0  0
   19.2357    8.7731    0.0000 C   0  0
   19.2357    9.5981    0.0000 C   0  0
   19.9502    8.3605    0.0000 O   0  0
   15.3762    5.8259    0.0000 C   0  0
   14.6562    6.2388    0.0000 C   0  0
   13.9362    5.8259    0.0000 C   0  0
   13.2162    6.2388    0.0000 C   0  0
   12.4962    5.8259    0.0000 C   0  0
   11.7762    6.2388    0.0000 C   0  0
   11.0561    5.8259    0.0000 C   0  0
   10.3361    5.8259    0.0000 C   0  0
    9.6161    6.2388    0.0000 C   0  0
    8.8961    5.8259    0.0000 C   0  0
    8.1761    6.2388    0.0000 C   0  0
    7.4561    5.8259    0.0000 C   0  0
    6.7360    6.2388    0.0000 C   0  0
    6.0160    5.8259    0.0000 C   0  0
   14.3602    7.3647    0.0000 C   0  0
   13.6402    6.9532    0.0000 C   0  0
   12.9202    7.3647    0.0000 C   0  0
   12.2002    6.9532    0.0000 C   0  0
   11.4801    7.3647    0.0000 C   0  0
   10.7601    6.9532    0.0000 C   0  0
   10.0401    7.3647    0.0000 C   0  0
    9.3201    7.3647    0.0000 C   0  0
    8.6001    6.9532    0.0000 C   0  0
    7.8801    7.3647    0.0000 C   0  0
    7.1600    6.9532    0.0000 C   0  0
    6.4400    7.3647    0.0000 C   0  0
    5.7200    6.9532    0.0000 C   0  0
    5.0000    7.3647    0.0000 C   0  0
   18.5163   10.0106    0.0000 C   0  0
   17.7963    9.5982    0.0000 C   0  0
   17.0763   10.0106    0.0000 C   0  0
   16.3563    9.5982    0.0000 C   0  0
   15.6362   10.0106    0.0000 C   0  0
   14.9162    9.5982    0.0000 C   0  0
   14.1962   10.0106    0.0000 C   0  0
   13.4762    9.5982    0.0000 C   0  0
   12.7562   10.0106    0.0000 C   0  0
   12.0362    9.5982    0.0000 C   0  0
   11.3161   10.0106    0.0000 C   0  0
   10.5961    9.5982    0.0000 C   0  0
    9.8761   10.0106    0.0000 C   0  0
    9.1561    9.5982    0.0000 C   0  0
    8.4361   10.0106    0.0000 C   0  0
    7.7161    9.5982    0.0000 C   0  0
    6.9960   10.0106    0.0000 C   0  0
    6.2760    9.5982    0.0000 C   0  0
    5.5560   10.0106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010284

> <Synonyms>
LMGL03010284

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010284

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23052

> <Molecular_Formula>
C56H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.7862    7.3595    0.0000 C   0  0
   18.0731    6.9490    0.0000 C   0  0  1  0  0  0
   17.3604    7.3595    0.0000 C   0  0
   16.6473    6.9490    0.0000 O   0  0
   15.9346    7.3595    0.0000 C   0  0
   15.9346    8.1834    0.0000 O   0  0
   17.6611    6.2361    0.0000 O   0  0
   16.9483    5.8241    0.0000 C   0  0
   16.9483    5.0000    0.0000 O   0  0
   16.2355    6.2361    0.0000 C   0  0
   15.2217    6.9490    0.0000 C   0  0
   18.7862    8.1827    0.0000 O   0  0
   19.3682    8.7648    0.0000 C   0  0
   19.3682    9.5880    0.0000 C   0  0
   20.0812    8.3531    0.0000 O   0  0
   15.5172    5.8241    0.0000 C   0  0
   14.7987    6.2361    0.0000 C   0  0
   14.0803    5.8241    0.0000 C   0  0
   13.3619    6.2361    0.0000 C   0  0
   12.6434    5.8241    0.0000 C   0  0
   11.9250    6.2361    0.0000 C   0  0
   11.2065    5.8241    0.0000 C   0  0
   10.4881    5.8241    0.0000 C   0  0
    9.7696    6.2361    0.0000 C   0  0
    9.0512    5.8241    0.0000 C   0  0
    8.3328    6.2361    0.0000 C   0  0
    7.6143    5.8241    0.0000 C   0  0
    6.8959    6.2361    0.0000 C   0  0
    6.1774    5.8241    0.0000 C   0  0
   14.5034    7.3595    0.0000 C   0  0
   13.7849    6.9490    0.0000 C   0  0
   13.0665    7.3595    0.0000 C   0  0
   12.3481    6.9490    0.0000 C   0  0
   11.6296    7.3595    0.0000 C   0  0
   10.9112    6.9490    0.0000 C   0  0
   10.1927    7.3595    0.0000 C   0  0
    9.4743    6.9490    0.0000 C   0  0
    8.7558    7.3595    0.0000 C   0  0
    8.0374    6.9490    0.0000 C   0  0
    7.3190    7.3595    0.0000 C   0  0
    6.6005    6.9490    0.0000 C   0  0
    5.8821    7.3595    0.0000 C   0  0
    5.1636    6.9490    0.0000 C   0  0
   18.6504    9.9996    0.0000 C   0  0
   17.9319    9.5881    0.0000 C   0  0
   17.2135    9.9996    0.0000 C   0  0
   16.4951    9.5881    0.0000 C   0  0
   15.7766    9.9996    0.0000 C   0  0
   15.0582    9.5881    0.0000 C   0  0
   14.3397    9.9996    0.0000 C   0  0
   13.6213    9.5881    0.0000 C   0  0
   12.9028    9.9996    0.0000 C   0  0
   12.1844    9.5881    0.0000 C   0  0
   11.4660    9.9996    0.0000 C   0  0
   10.7475    9.5881    0.0000 C   0  0
   10.0291    9.9996    0.0000 C   0  0
    9.3106    9.5881    0.0000 C   0  0
    8.5922    9.9996    0.0000 C   0  0
    7.8738    9.5881    0.0000 C   0  0
    7.1553    9.9996    0.0000 C   0  0
    6.4369    9.5881    0.0000 C   0  0
    5.7184    9.9996    0.0000 C   0  0
    5.0000    9.5881    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010285

> <Synonyms>
LMGL03010285

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010285

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23053

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.7861    7.3595    0.0000 C   0  0
   18.0731    6.9490    0.0000 C   0  0  1  0  0  0
   17.3603    7.3595    0.0000 C   0  0
   16.6473    6.9490    0.0000 O   0  0
   15.9345    7.3595    0.0000 C   0  0
   15.9345    8.1834    0.0000 O   0  0
   17.6611    6.2361    0.0000 O   0  0
   16.9482    5.8241    0.0000 C   0  0
   16.9482    5.0000    0.0000 O   0  0
   16.2355    6.2361    0.0000 C   0  0
   15.2217    6.9490    0.0000 C   0  0
   18.7861    8.1827    0.0000 O   0  0
   19.3681    8.7648    0.0000 C   0  0
   19.3681    9.5880    0.0000 C   0  0
   20.0811    8.3531    0.0000 O   0  0
   15.5171    5.8241    0.0000 C   0  0
   14.7987    6.2361    0.0000 C   0  0
   14.0802    5.8241    0.0000 C   0  0
   13.3618    6.2361    0.0000 C   0  0
   12.6434    5.8241    0.0000 C   0  0
   11.9249    6.2361    0.0000 C   0  0
   11.2065    5.8241    0.0000 C   0  0
   10.4881    6.2361    0.0000 C   0  0
    9.7696    5.8241    0.0000 C   0  0
    9.0512    6.2361    0.0000 C   0  0
    8.3328    5.8241    0.0000 C   0  0
    7.6143    6.2361    0.0000 C   0  0
    6.8959    5.8241    0.0000 C   0  0
    6.1774    6.2361    0.0000 C   0  0
   14.5033    7.3595    0.0000 C   0  0
   13.7849    6.9490    0.0000 C   0  0
   13.0665    7.3595    0.0000 C   0  0
   12.3480    6.9490    0.0000 C   0  0
   11.6296    7.3595    0.0000 C   0  0
   10.9111    6.9490    0.0000 C   0  0
   10.1927    7.3595    0.0000 C   0  0
    9.4743    6.9490    0.0000 C   0  0
    8.7558    7.3595    0.0000 C   0  0
    8.0374    6.9490    0.0000 C   0  0
    7.3190    7.3595    0.0000 C   0  0
    6.6005    6.9490    0.0000 C   0  0
    5.8821    7.3595    0.0000 C   0  0
    5.1636    6.9490    0.0000 C   0  0
   18.6503    9.9996    0.0000 C   0  0
   17.9319    9.5881    0.0000 C   0  0
   17.2134    9.9996    0.0000 C   0  0
   16.4950    9.5881    0.0000 C   0  0
   15.7766    9.9996    0.0000 C   0  0
   15.0581    9.5881    0.0000 C   0  0
   14.3397    9.9996    0.0000 C   0  0
   13.6212    9.5881    0.0000 C   0  0
   12.9028    9.9996    0.0000 C   0  0
   12.1844    9.5881    0.0000 C   0  0
   11.4659    9.9996    0.0000 C   0  0
   10.7475    9.9996    0.0000 C   0  0
   10.0291    9.5881    0.0000 C   0  0
    9.3106    9.9996    0.0000 C   0  0
    8.5922    9.5881    0.0000 C   0  0
    7.8737    9.9996    0.0000 C   0  0
    7.1553    9.5881    0.0000 C   0  0
    6.4369    9.9996    0.0000 C   0  0
    5.7184    9.5881    0.0000 C   0  0
    5.0000    9.9996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010286

> <Synonyms>
LMGL03010286

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010286

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
23054

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.5284    7.3903    0.0000 C   0  0
   18.8061    6.9744    0.0000 C   0  0  1  0  0  0
   18.0840    7.3903    0.0000 C   0  0
   17.3616    6.9744    0.0000 O   0  0
   16.6395    7.3903    0.0000 C   0  0
   16.6395    8.2250    0.0000 O   0  0
   18.3887    6.2523    0.0000 O   0  0
   17.6665    5.8349    0.0000 C   0  0
   17.6665    5.0000    0.0000 O   0  0
   16.9444    6.2523    0.0000 C   0  0
   15.9174    6.9744    0.0000 C   0  0
   19.5284    8.2243    0.0000 O   0  0
   20.1181    8.8140    0.0000 C   0  0
   20.1181    9.6480    0.0000 C   0  0
   20.8403    8.3970    0.0000 O   0  0
   16.2167    5.8349    0.0000 C   0  0
   15.4889    6.2523    0.0000 C   0  0
   14.7610    5.8349    0.0000 C   0  0
   14.0332    6.2523    0.0000 C   0  0
   13.3054    5.8349    0.0000 C   0  0
   12.5775    6.2523    0.0000 C   0  0
   11.8497    5.8349    0.0000 C   0  0
   11.1219    5.8349    0.0000 C   0  0
   10.3940    6.2523    0.0000 C   0  0
    9.6662    5.8349    0.0000 C   0  0
    8.9384    5.8349    0.0000 C   0  0
    8.2105    6.2523    0.0000 C   0  0
    7.4827    5.8349    0.0000 C   0  0
    6.7549    5.8349    0.0000 C   0  0
    6.0271    6.2523    0.0000 C   0  0
    5.2992    5.8349    0.0000 C   0  0
   15.1896    7.3903    0.0000 C   0  0
   14.4618    6.9744    0.0000 C   0  0
   13.7340    7.3903    0.0000 C   0  0
   13.0061    6.9744    0.0000 C   0  0
   12.2783    7.3903    0.0000 C   0  0
   11.5505    6.9744    0.0000 C   0  0
   10.8227    7.3903    0.0000 C   0  0
   10.0948    7.3903    0.0000 C   0  0
    9.3670    6.9744    0.0000 C   0  0
    8.6392    7.3903    0.0000 C   0  0
    7.9113    6.9744    0.0000 C   0  0
    7.1835    7.3903    0.0000 C   0  0
    6.4557    6.9744    0.0000 C   0  0
    5.7278    7.3903    0.0000 C   0  0
    5.0000    6.9744    0.0000 C   0  0
   19.3909   10.0650    0.0000 C   0  0
   18.6630    9.6481    0.0000 C   0  0
   17.9352   10.0650    0.0000 C   0  0
   17.2074    9.6481    0.0000 C   0  0
   16.4795   10.0650    0.0000 C   0  0
   15.7517    9.6481    0.0000 C   0  0
   15.0239   10.0650    0.0000 C   0  0
   14.2960   10.0650    0.0000 C   0  0
   13.5682    9.6481    0.0000 C   0  0
   12.8404   10.0650    0.0000 C   0  0
   12.1125   10.0650    0.0000 C   0  0
   11.3847    9.6481    0.0000 C   0  0
   10.6569   10.0650    0.0000 C   0  0
    9.9290   10.0650    0.0000 C   0  0
    9.2012    9.6481    0.0000 C   0  0
    8.4734   10.0650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010289

> <Synonyms>
LMGL03010289

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010289

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23055

> <Molecular_Formula>
C56H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.70504

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.5282    7.3903    0.0000 C   0  0
   18.8059    6.9744    0.0000 C   0  0  1  0  0  0
   18.0838    7.3903    0.0000 C   0  0
   17.3614    6.9744    0.0000 O   0  0
   16.6394    7.3903    0.0000 C   0  0
   16.6394    8.2250    0.0000 O   0  0
   18.3885    6.2523    0.0000 O   0  0
   17.6663    5.8349    0.0000 C   0  0
   17.6663    5.0000    0.0000 O   0  0
   16.9443    6.2523    0.0000 C   0  0
   15.9172    6.9744    0.0000 C   0  0
   19.5282    8.2242    0.0000 O   0  0
   20.1179    8.8140    0.0000 C   0  0
   20.1179    9.6479    0.0000 C   0  0
   20.8401    8.3969    0.0000 O   0  0
   16.2165    5.8349    0.0000 C   0  0
   15.4887    6.2523    0.0000 C   0  0
   14.7609    5.8349    0.0000 C   0  0
   14.0331    6.2523    0.0000 C   0  0
   13.3052    5.8349    0.0000 C   0  0
   12.5774    6.2523    0.0000 C   0  0
   11.8496    5.8349    0.0000 C   0  0
   11.1218    5.8349    0.0000 C   0  0
   10.3940    6.2523    0.0000 C   0  0
    9.6661    5.8349    0.0000 C   0  0
    8.9383    5.8349    0.0000 C   0  0
    8.2105    6.2523    0.0000 C   0  0
    7.4827    5.8349    0.0000 C   0  0
    6.7549    6.2523    0.0000 C   0  0
    6.0270    5.8349    0.0000 C   0  0
    5.2992    6.2523    0.0000 C   0  0
   15.1895    7.3903    0.0000 C   0  0
   14.4617    6.9744    0.0000 C   0  0
   13.7339    7.3903    0.0000 C   0  0
   13.0060    6.9744    0.0000 C   0  0
   12.2782    7.3903    0.0000 C   0  0
   11.5504    6.9744    0.0000 C   0  0
   10.8226    7.3903    0.0000 C   0  0
   10.0947    7.3903    0.0000 C   0  0
    9.3669    6.9744    0.0000 C   0  0
    8.6391    7.3903    0.0000 C   0  0
    7.9113    7.3903    0.0000 C   0  0
    7.1835    6.9744    0.0000 C   0  0
    6.4556    7.3903    0.0000 C   0  0
    5.7278    6.9744    0.0000 C   0  0
    5.0000    7.3903    0.0000 C   0  0
   19.3906   10.0649    0.0000 C   0  0
   18.6628    9.6480    0.0000 C   0  0
   17.9350   10.0649    0.0000 C   0  0
   17.2072    9.6480    0.0000 C   0  0
   16.4794   10.0649    0.0000 C   0  0
   15.7515    9.6480    0.0000 C   0  0
   15.0237   10.0649    0.0000 C   0  0
   14.2959   10.0649    0.0000 C   0  0
   13.5681    9.6480    0.0000 C   0  0
   12.8403   10.0649    0.0000 C   0  0
   12.1124   10.0649    0.0000 C   0  0
   11.3846    9.6480    0.0000 C   0  0
   10.6568   10.0649    0.0000 C   0  0
    9.9290   10.0649    0.0000 C   0  0
    9.2011    9.6480    0.0000 C   0  0
    8.4733   10.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010290

> <Synonyms>
LMGL03010290

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010290

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23056

> <Molecular_Formula>
C56H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.1553    7.3745    0.0000 C   0  0
   19.4378    6.9614    0.0000 C   0  0  1  0  0  0
   18.7205    7.3745    0.0000 C   0  0
   18.0029    6.9614    0.0000 O   0  0
   17.2856    7.3745    0.0000 C   0  0
   17.2856    8.2037    0.0000 O   0  0
   19.0231    6.2440    0.0000 O   0  0
   18.3057    5.8294    0.0000 C   0  0
   18.3057    5.0000    0.0000 O   0  0
   17.5884    6.2440    0.0000 C   0  0
   16.5682    6.9614    0.0000 C   0  0
   20.1553    8.2030    0.0000 O   0  0
   20.7411    8.7888    0.0000 C   0  0
   20.7411    9.6173    0.0000 C   0  0
   21.4586    8.3745    0.0000 O   0  0
   16.8655    5.8294    0.0000 C   0  0
   16.1425    6.2440    0.0000 C   0  0
   15.4195    5.8294    0.0000 C   0  0
   14.6965    6.2440    0.0000 C   0  0
   13.9735    5.8294    0.0000 C   0  0
   13.2504    6.2440    0.0000 C   0  0
   12.5274    5.8294    0.0000 C   0  0
   11.8044    5.8294    0.0000 C   0  0
   11.0814    6.2440    0.0000 C   0  0
   10.3584    5.8294    0.0000 C   0  0
    9.6353    6.2440    0.0000 C   0  0
    8.9123    5.8294    0.0000 C   0  0
    8.1893    6.2440    0.0000 C   0  0
    7.4663    5.8294    0.0000 C   0  0
    6.7433    6.2440    0.0000 C   0  0
    6.0203    5.8294    0.0000 C   0  0
   15.8453    7.3745    0.0000 C   0  0
   15.1222    6.9614    0.0000 C   0  0
   14.3992    7.3745    0.0000 C   0  0
   13.6762    6.9614    0.0000 C   0  0
   12.9532    7.3745    0.0000 C   0  0
   12.2302    6.9614    0.0000 C   0  0
   11.5072    7.3745    0.0000 C   0  0
   10.7841    6.9614    0.0000 C   0  0
   10.0611    7.3745    0.0000 C   0  0
    9.3381    6.9614    0.0000 C   0  0
    8.6151    7.3745    0.0000 C   0  0
    7.8921    6.9614    0.0000 C   0  0
    7.1691    7.3745    0.0000 C   0  0
    6.4460    6.9614    0.0000 C   0  0
    5.7230    7.3745    0.0000 C   0  0
    5.0000    6.9614    0.0000 C   0  0
   20.0187   10.0315    0.0000 C   0  0
   19.2957    9.6174    0.0000 C   0  0
   18.5726   10.0315    0.0000 C   0  0
   17.8496    9.6174    0.0000 C   0  0
   17.1266   10.0315    0.0000 C   0  0
   16.4036    9.6174    0.0000 C   0  0
   15.6806   10.0315    0.0000 C   0  0
   14.9576   10.0315    0.0000 C   0  0
   14.2345    9.6174    0.0000 C   0  0
   13.5115   10.0315    0.0000 C   0  0
   12.7885   10.0315    0.0000 C   0  0
   12.0655    9.6174    0.0000 C   0  0
   11.3425   10.0315    0.0000 C   0  0
   10.6195   10.0315    0.0000 C   0  0
    9.8964    9.6174    0.0000 C   0  0
    9.1734   10.0315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010291

> <Synonyms>
LMGL03010291

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010291

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23057

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.7636    7.3594    0.0000 C   0  0
   19.0506    6.9489    0.0000 C   0  0  1  0  0  0
   18.3379    7.3594    0.0000 C   0  0
   17.6248    6.9489    0.0000 O   0  0
   16.9121    7.3594    0.0000 C   0  0
   16.9121    8.1833    0.0000 O   0  0
   18.6386    6.2361    0.0000 O   0  0
   17.9258    5.8241    0.0000 C   0  0
   17.9258    5.0000    0.0000 O   0  0
   17.2130    6.2361    0.0000 C   0  0
   16.1993    6.9489    0.0000 C   0  0
   19.7636    8.1826    0.0000 O   0  0
   20.3457    8.7647    0.0000 C   0  0
   20.3457    9.5879    0.0000 C   0  0
   21.0586    8.3530    0.0000 O   0  0
   16.4947    5.8241    0.0000 C   0  0
   15.7763    6.2361    0.0000 C   0  0
   15.0579    5.8241    0.0000 C   0  0
   14.3395    6.2361    0.0000 C   0  0
   13.6210    5.8241    0.0000 C   0  0
   12.9026    6.2361    0.0000 C   0  0
   12.1842    5.8241    0.0000 C   0  0
   11.4658    6.2361    0.0000 C   0  0
   10.7474    5.8241    0.0000 C   0  0
   10.0289    6.2361    0.0000 C   0  0
    9.3105    5.8241    0.0000 C   0  0
    8.5921    6.2361    0.0000 C   0  0
    7.8737    5.8241    0.0000 C   0  0
    7.1553    6.2361    0.0000 C   0  0
    6.4368    5.8241    0.0000 C   0  0
    5.7184    6.2361    0.0000 C   0  0
    5.0000    5.8241    0.0000 C   0  0
   15.4810    7.3594    0.0000 C   0  0
   14.7625    6.9489    0.0000 C   0  0
   14.0441    7.3594    0.0000 C   0  0
   13.3257    6.9489    0.0000 C   0  0
   12.6073    7.3594    0.0000 C   0  0
   11.8889    6.9489    0.0000 C   0  0
   11.1704    7.3594    0.0000 C   0  0
   10.4520    7.3594    0.0000 C   0  0
    9.7336    6.9489    0.0000 C   0  0
    9.0152    7.3594    0.0000 C   0  0
    8.2968    6.9489    0.0000 C   0  0
    7.5783    7.3594    0.0000 C   0  0
    6.8599    6.9489    0.0000 C   0  0
    6.1415    7.3594    0.0000 C   0  0
   19.6278    9.9995    0.0000 C   0  0
   18.9094    9.5880    0.0000 C   0  0
   18.1910    9.9995    0.0000 C   0  0
   17.4726    9.5880    0.0000 C   0  0
   16.7542    9.9995    0.0000 C   0  0
   16.0357    9.5880    0.0000 C   0  0
   15.3173    9.9995    0.0000 C   0  0
   14.5989    9.5880    0.0000 C   0  0
   13.8805    9.9995    0.0000 C   0  0
   13.1621    9.5880    0.0000 C   0  0
   12.4436    9.9995    0.0000 C   0  0
   11.7252    9.5880    0.0000 C   0  0
   11.0068    9.9995    0.0000 C   0  0
   10.2884    9.5880    0.0000 C   0  0
    9.5700    9.9995    0.0000 C   0  0
    8.8515    9.5880    0.0000 C   0  0
    8.1331    9.9995    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010292

> <Synonyms>
LMGL03010292

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010292

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23058

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4018    7.3695    0.0000 C   0  0
   18.6857    6.9572    0.0000 C   0  0  1  0  0  0
   17.9699    7.3695    0.0000 C   0  0
   17.2539    6.9572    0.0000 O   0  0
   16.5381    7.3695    0.0000 C   0  0
   16.5381    8.1969    0.0000 O   0  0
   18.2720    6.2414    0.0000 O   0  0
   17.5561    5.8276    0.0000 C   0  0
   17.5561    5.0000    0.0000 O   0  0
   16.8403    6.2414    0.0000 C   0  0
   15.8222    6.9572    0.0000 C   0  0
   19.4018    8.1962    0.0000 O   0  0
   19.9863    8.7808    0.0000 C   0  0
   19.9863    9.6075    0.0000 C   0  0
   20.7023    8.3673    0.0000 O   0  0
   16.1189    5.8276    0.0000 C   0  0
   15.3974    6.2414    0.0000 C   0  0
   14.6760    5.8276    0.0000 C   0  0
   13.9545    6.2414    0.0000 C   0  0
   13.2330    5.8276    0.0000 C   0  0
   12.5115    6.2414    0.0000 C   0  0
   11.7900    5.8276    0.0000 C   0  0
   11.0685    5.8276    0.0000 C   0  0
   10.3470    6.2414    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9041    5.8276    0.0000 C   0  0
    8.1826    6.2414    0.0000 C   0  0
    7.4611    5.8276    0.0000 C   0  0
    6.7396    5.8276    0.0000 C   0  0
    6.0181    6.2414    0.0000 C   0  0
    5.2966    5.8276    0.0000 C   0  0
   15.1008    7.3695    0.0000 C   0  0
   14.3793    6.9572    0.0000 C   0  0
   13.6579    7.3695    0.0000 C   0  0
   12.9364    6.9572    0.0000 C   0  0
   12.2149    7.3695    0.0000 C   0  0
   11.4934    6.9572    0.0000 C   0  0
   10.7719    7.3695    0.0000 C   0  0
   10.0504    6.9572    0.0000 C   0  0
    9.3289    7.3695    0.0000 C   0  0
    8.6074    6.9572    0.0000 C   0  0
    7.8860    7.3695    0.0000 C   0  0
    7.1645    6.9572    0.0000 C   0  0
    6.4430    7.3695    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3695    0.0000 C   0  0
   19.2654   10.0209    0.0000 C   0  0
   18.5439    9.6076    0.0000 C   0  0
   17.8224   10.0209    0.0000 C   0  0
   17.1010    9.6076    0.0000 C   0  0
   16.3795   10.0209    0.0000 C   0  0
   15.6580    9.6076    0.0000 C   0  0
   14.9365   10.0209    0.0000 C   0  0
   14.2150    9.6076    0.0000 C   0  0
   13.4935   10.0209    0.0000 C   0  0
   12.7720    9.6076    0.0000 C   0  0
   12.0505   10.0209    0.0000 C   0  0
   11.3291    9.6076    0.0000 C   0  0
   10.6076   10.0209    0.0000 C   0  0
    9.8861    9.6076    0.0000 C   0  0
    9.1646   10.0209    0.0000 C   0  0
    8.4431    9.6076    0.0000 C   0  0
    7.7216   10.0209    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010293

> <Synonyms>
LMGL03010293

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010293

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23059

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4016    7.3695    0.0000 C   0  0
   18.6855    6.9572    0.0000 C   0  0  1  0  0  0
   17.9698    7.3695    0.0000 C   0  0
   17.2537    6.9572    0.0000 O   0  0
   16.5379    7.3695    0.0000 C   0  0
   16.5379    8.1968    0.0000 O   0  0
   18.2718    6.2413    0.0000 O   0  0
   17.5559    5.8276    0.0000 C   0  0
   17.5559    5.0000    0.0000 O   0  0
   16.8401    6.2413    0.0000 C   0  0
   15.8221    6.9572    0.0000 C   0  0
   19.4016    8.1961    0.0000 O   0  0
   19.9861    8.7807    0.0000 C   0  0
   19.9861    9.6074    0.0000 C   0  0
   20.7021    8.3673    0.0000 O   0  0
   16.1188    5.8276    0.0000 C   0  0
   15.3973    6.2413    0.0000 C   0  0
   14.6758    5.8276    0.0000 C   0  0
   13.9543    6.2413    0.0000 C   0  0
   13.2329    5.8276    0.0000 C   0  0
   12.5114    6.2413    0.0000 C   0  0
   11.7899    5.8276    0.0000 C   0  0
   11.0684    5.8276    0.0000 C   0  0
   10.3469    6.2413    0.0000 C   0  0
    9.6255    5.8276    0.0000 C   0  0
    8.9040    5.8276    0.0000 C   0  0
    8.1825    6.2413    0.0000 C   0  0
    7.4610    5.8276    0.0000 C   0  0
    6.7396    6.2413    0.0000 C   0  0
    6.0181    5.8276    0.0000 C   0  0
    5.2966    6.2413    0.0000 C   0  0
   15.1007    7.3695    0.0000 C   0  0
   14.3792    6.9572    0.0000 C   0  0
   13.6577    7.3695    0.0000 C   0  0
   12.9363    6.9572    0.0000 C   0  0
   12.2148    7.3695    0.0000 C   0  0
   11.4933    6.9572    0.0000 C   0  0
   10.7718    7.3695    0.0000 C   0  0
   10.0503    7.3695    0.0000 C   0  0
    9.3289    6.9572    0.0000 C   0  0
    8.6074    7.3695    0.0000 C   0  0
    7.8859    6.9572    0.0000 C   0  0
    7.1644    7.3695    0.0000 C   0  0
    6.4430    6.9572    0.0000 C   0  0
    5.7215    7.3695    0.0000 C   0  0
    5.0000    6.9572    0.0000 C   0  0
   19.2652   10.0208    0.0000 C   0  0
   18.5437    9.6075    0.0000 C   0  0
   17.8223   10.0208    0.0000 C   0  0
   17.1008    9.6075    0.0000 C   0  0
   16.3793   10.0208    0.0000 C   0  0
   15.6578    9.6075    0.0000 C   0  0
   14.9363   10.0208    0.0000 C   0  0
   14.2149    9.6075    0.0000 C   0  0
   13.4934   10.0208    0.0000 C   0  0
   12.7719    9.6075    0.0000 C   0  0
   12.0504   10.0208    0.0000 C   0  0
   11.3290    9.6075    0.0000 C   0  0
   10.6075   10.0208    0.0000 C   0  0
    9.8860    9.6075    0.0000 C   0  0
    9.1645   10.0208    0.0000 C   0  0
    8.4431    9.6075    0.0000 C   0  0
    7.7216   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010294

> <Synonyms>
LMGL03010294

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010294

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23060

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4014    7.3694    0.0000 C   0  0
   18.6853    6.9572    0.0000 C   0  0  1  0  0  0
   17.9696    7.3694    0.0000 C   0  0
   17.2535    6.9572    0.0000 O   0  0
   16.5378    7.3694    0.0000 C   0  0
   16.5378    8.1968    0.0000 O   0  0
   18.2716    6.2413    0.0000 O   0  0
   17.5557    5.8276    0.0000 C   0  0
   17.5557    5.0000    0.0000 O   0  0
   16.8400    6.2413    0.0000 C   0  0
   15.8219    6.9572    0.0000 C   0  0
   19.4014    8.1961    0.0000 O   0  0
   19.9859    8.7807    0.0000 C   0  0
   19.9859    9.6074    0.0000 C   0  0
   20.7018    8.3672    0.0000 O   0  0
   16.1186    5.8276    0.0000 C   0  0
   15.3971    6.2413    0.0000 C   0  0
   14.6757    5.8276    0.0000 C   0  0
   13.9542    6.2413    0.0000 C   0  0
   13.2327    5.8276    0.0000 C   0  0
   12.5113    6.2413    0.0000 C   0  0
   11.7898    5.8276    0.0000 C   0  0
   11.0683    5.8276    0.0000 C   0  0
   10.3469    6.2413    0.0000 C   0  0
    9.6254    5.8276    0.0000 C   0  0
    8.9039    6.2413    0.0000 C   0  0
    8.1825    5.8276    0.0000 C   0  0
    7.4610    6.2413    0.0000 C   0  0
    6.7395    5.8276    0.0000 C   0  0
    6.0181    6.2413    0.0000 C   0  0
    5.2966    5.8276    0.0000 C   0  0
   15.1005    7.3694    0.0000 C   0  0
   14.3791    6.9572    0.0000 C   0  0
   13.6576    7.3694    0.0000 C   0  0
   12.9361    6.9572    0.0000 C   0  0
   12.2147    7.3694    0.0000 C   0  0
   11.4932    6.9572    0.0000 C   0  0
   10.7717    7.3694    0.0000 C   0  0
   10.0503    7.3694    0.0000 C   0  0
    9.3288    6.9572    0.0000 C   0  0
    8.6073    7.3694    0.0000 C   0  0
    7.8859    7.3694    0.0000 C   0  0
    7.1644    6.9572    0.0000 C   0  0
    6.4429    7.3694    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3694    0.0000 C   0  0
   19.2650   10.0207    0.0000 C   0  0
   18.5435    9.6075    0.0000 C   0  0
   17.8221   10.0207    0.0000 C   0  0
   17.1006    9.6075    0.0000 C   0  0
   16.3791   10.0207    0.0000 C   0  0
   15.6577    9.6075    0.0000 C   0  0
   14.9362   10.0207    0.0000 C   0  0
   14.2147    9.6075    0.0000 C   0  0
   13.4933   10.0207    0.0000 C   0  0
   12.7718    9.6075    0.0000 C   0  0
   12.0503   10.0207    0.0000 C   0  0
   11.3289    9.6075    0.0000 C   0  0
   10.6074   10.0207    0.0000 C   0  0
    9.8859    9.6075    0.0000 C   0  0
    9.1645   10.0207    0.0000 C   0  0
    8.4430    9.6075    0.0000 C   0  0
    7.7215   10.0207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010295

> <Synonyms>
LMGL03010295

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010295

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23061

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.0275    7.3545    0.0000 C   0  0
   19.3159    6.9448    0.0000 C   0  0  1  0  0  0
   18.6047    7.3545    0.0000 C   0  0
   17.8932    6.9448    0.0000 O   0  0
   17.1819    7.3545    0.0000 C   0  0
   17.1819    8.1766    0.0000 O   0  0
   18.9048    6.2335    0.0000 O   0  0
   18.1935    5.8224    0.0000 C   0  0
   18.1935    5.0000    0.0000 O   0  0
   17.4822    6.2335    0.0000 C   0  0
   16.4706    6.9448    0.0000 C   0  0
   20.0275    8.1759    0.0000 O   0  0
   20.6083    8.7568    0.0000 C   0  0
   20.6083    9.5783    0.0000 C   0  0
   21.3197    8.3460    0.0000 O   0  0
   16.7654    5.8224    0.0000 C   0  0
   16.0485    6.2335    0.0000 C   0  0
   15.3316    5.8224    0.0000 C   0  0
   14.6147    6.2335    0.0000 C   0  0
   13.8977    5.8224    0.0000 C   0  0
   13.1808    6.2335    0.0000 C   0  0
   12.4639    5.8224    0.0000 C   0  0
   11.7470    6.2335    0.0000 C   0  0
   11.0301    5.8224    0.0000 C   0  0
   10.3132    6.2335    0.0000 C   0  0
    9.5962    5.8224    0.0000 C   0  0
    8.8793    6.2335    0.0000 C   0  0
    8.1624    5.8224    0.0000 C   0  0
    7.4455    6.2335    0.0000 C   0  0
    6.7286    5.8224    0.0000 C   0  0
    6.0116    6.2335    0.0000 C   0  0
   15.7538    7.3545    0.0000 C   0  0
   15.0368    6.9448    0.0000 C   0  0
   14.3199    7.3545    0.0000 C   0  0
   13.6030    6.9448    0.0000 C   0  0
   12.8861    7.3545    0.0000 C   0  0
   12.1692    6.9448    0.0000 C   0  0
   11.4523    7.3545    0.0000 C   0  0
   10.7353    6.9448    0.0000 C   0  0
   10.0184    7.3545    0.0000 C   0  0
    9.3015    6.9448    0.0000 C   0  0
    8.5846    7.3545    0.0000 C   0  0
    7.8677    6.9448    0.0000 C   0  0
    7.1508    7.3545    0.0000 C   0  0
    6.4338    6.9448    0.0000 C   0  0
    5.7169    7.3545    0.0000 C   0  0
    5.0000    6.9448    0.0000 C   0  0
   19.8920    9.9890    0.0000 C   0  0
   19.1750    9.5784    0.0000 C   0  0
   18.4581    9.9890    0.0000 C   0  0
   17.7412    9.5784    0.0000 C   0  0
   17.0243    9.9890    0.0000 C   0  0
   16.3074    9.5784    0.0000 C   0  0
   15.5905    9.9890    0.0000 C   0  0
   14.8735    9.5784    0.0000 C   0  0
   14.1566    9.9890    0.0000 C   0  0
   13.4397    9.5784    0.0000 C   0  0
   12.7228    9.9890    0.0000 C   0  0
   12.0059    9.5784    0.0000 C   0  0
   11.2890    9.9890    0.0000 C   0  0
   10.5720    9.5784    0.0000 C   0  0
    9.8551    9.9890    0.0000 C   0  0
    9.1382    9.5784    0.0000 C   0  0
    8.4213    9.9890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010296

> <Synonyms>
LMGL03010296

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010296

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23062

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7324    7.3544    0.0000 C   0  0
   19.0209    6.9448    0.0000 C   0  0  1  0  0  0
   18.3097    7.3544    0.0000 C   0  0
   17.5981    6.9448    0.0000 O   0  0
   16.8869    7.3544    0.0000 C   0  0
   16.8869    8.1766    0.0000 O   0  0
   18.6098    6.2335    0.0000 O   0  0
   17.8984    5.8223    0.0000 C   0  0
   17.8984    5.0000    0.0000 O   0  0
   17.1872    6.2335    0.0000 C   0  0
   16.1756    6.9448    0.0000 C   0  0
   19.7324    8.1759    0.0000 O   0  0
   20.3132    8.7568    0.0000 C   0  0
   20.3132    9.5782    0.0000 C   0  0
   21.0246    8.3459    0.0000 O   0  0
   16.4704    5.8223    0.0000 C   0  0
   15.7535    6.2335    0.0000 C   0  0
   15.0366    5.8223    0.0000 C   0  0
   14.3197    6.2335    0.0000 C   0  0
   13.6028    5.8223    0.0000 C   0  0
   12.8859    6.2335    0.0000 C   0  0
   12.1690    5.8223    0.0000 C   0  0
   11.4521    6.2335    0.0000 C   0  0
   10.7352    5.8223    0.0000 C   0  0
   10.0183    6.2335    0.0000 C   0  0
    9.3014    5.8223    0.0000 C   0  0
    8.5845    6.2335    0.0000 C   0  0
    7.8676    5.8223    0.0000 C   0  0
    7.1507    6.2335    0.0000 C   0  0
    6.4338    5.8223    0.0000 C   0  0
    5.7169    6.2335    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   15.4588    7.3544    0.0000 C   0  0
   14.7419    6.9448    0.0000 C   0  0
   14.0250    7.3544    0.0000 C   0  0
   13.3081    6.9448    0.0000 C   0  0
   12.5912    7.3544    0.0000 C   0  0
   11.8743    6.9448    0.0000 C   0  0
   11.1574    7.3544    0.0000 C   0  0
   10.4405    6.9448    0.0000 C   0  0
    9.7236    7.3544    0.0000 C   0  0
    9.0067    6.9448    0.0000 C   0  0
    8.2898    7.3544    0.0000 C   0  0
    7.5729    6.9448    0.0000 C   0  0
    6.8560    7.3544    0.0000 C   0  0
    6.1391    6.9448    0.0000 C   0  0
   19.5969    9.9889    0.0000 C   0  0
   18.8800    9.5783    0.0000 C   0  0
   18.1631    9.9889    0.0000 C   0  0
   17.4462    9.5783    0.0000 C   0  0
   16.7293    9.9889    0.0000 C   0  0
   16.0124    9.5783    0.0000 C   0  0
   15.2955    9.9889    0.0000 C   0  0
   14.5786    9.5783    0.0000 C   0  0
   13.8617    9.9889    0.0000 C   0  0
   13.1448    9.5783    0.0000 C   0  0
   12.4279    9.9889    0.0000 C   0  0
   11.7110    9.5783    0.0000 C   0  0
   10.9941    9.9889    0.0000 C   0  0
   10.2772    9.5783    0.0000 C   0  0
    9.5603    9.9889    0.0000 C   0  0
    8.8434    9.5783    0.0000 C   0  0
    8.1265    9.9889    0.0000 C   0  0
    7.4096    9.5783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010297

> <Synonyms>
LMGL03010297

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010297

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23063

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1348    7.3745    0.0000 C   0  0
   18.4172    6.9613    0.0000 C   0  0  1  0  0  0
   17.7000    7.3745    0.0000 C   0  0
   16.9824    6.9613    0.0000 O   0  0
   16.2651    7.3745    0.0000 C   0  0
   16.2651    8.2036    0.0000 O   0  0
   18.0026    6.2440    0.0000 O   0  0
   17.2852    5.8293    0.0000 C   0  0
   17.2852    5.0000    0.0000 O   0  0
   16.5680    6.2440    0.0000 C   0  0
   15.5477    6.9613    0.0000 C   0  0
   19.1348    8.2029    0.0000 O   0  0
   19.7206    8.7887    0.0000 C   0  0
   19.7206    9.6172    0.0000 C   0  0
   20.4380    8.3744    0.0000 O   0  0
   15.8451    5.8293    0.0000 C   0  0
   15.1221    6.2440    0.0000 C   0  0
   14.3990    5.8293    0.0000 C   0  0
   13.6760    6.2440    0.0000 C   0  0
   12.9530    5.8293    0.0000 C   0  0
   12.2300    6.2440    0.0000 C   0  0
   11.5070    5.8293    0.0000 C   0  0
   10.7840    5.8293    0.0000 C   0  0
   10.0610    6.2440    0.0000 C   0  0
    9.3380    5.8293    0.0000 C   0  0
    8.6150    5.8293    0.0000 C   0  0
    7.8920    6.2440    0.0000 C   0  0
    7.1690    5.8293    0.0000 C   0  0
    6.4460    5.8293    0.0000 C   0  0
    5.7230    6.2440    0.0000 C   0  0
    5.0000    5.8293    0.0000 C   0  0
   14.8248    7.3745    0.0000 C   0  0
   14.1018    6.9613    0.0000 C   0  0
   13.3788    7.3745    0.0000 C   0  0
   12.6558    6.9613    0.0000 C   0  0
   11.9328    7.3745    0.0000 C   0  0
   11.2098    6.9613    0.0000 C   0  0
   10.4868    7.3745    0.0000 C   0  0
    9.7638    7.3745    0.0000 C   0  0
    9.0408    6.9613    0.0000 C   0  0
    8.3178    7.3745    0.0000 C   0  0
    7.5948    6.9613    0.0000 C   0  0
    6.8718    7.3745    0.0000 C   0  0
    6.1488    6.9613    0.0000 C   0  0
    5.4258    7.3745    0.0000 C   0  0
   18.9982   10.0314    0.0000 C   0  0
   18.2752    9.6173    0.0000 C   0  0
   17.5521   10.0314    0.0000 C   0  0
   16.8291    9.6173    0.0000 C   0  0
   16.1061   10.0314    0.0000 C   0  0
   15.3831    9.6173    0.0000 C   0  0
   14.6601   10.0314    0.0000 C   0  0
   13.9371    9.6173    0.0000 C   0  0
   13.2141   10.0314    0.0000 C   0  0
   12.4911    9.6173    0.0000 C   0  0
   11.7681   10.0314    0.0000 C   0  0
   11.0451    9.6173    0.0000 C   0  0
   10.3221   10.0314    0.0000 C   0  0
    9.5991    9.6173    0.0000 C   0  0
    8.8761   10.0314    0.0000 C   0  0
    8.1531    9.6173    0.0000 C   0  0
    7.4301   10.0314    0.0000 C   0  0
    6.7071    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010298

> <Synonyms>
LMGL03010298

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010298

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23064

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3700    7.3643    0.0000 C   0  0
   18.6555    6.9529    0.0000 C   0  0  1  0  0  0
   17.9413    7.3643    0.0000 C   0  0
   17.2268    6.9529    0.0000 O   0  0
   16.5127    7.3643    0.0000 C   0  0
   16.5127    8.1898    0.0000 O   0  0
   18.2427    6.2386    0.0000 O   0  0
   17.5284    5.8258    0.0000 C   0  0
   17.5284    5.0000    0.0000 O   0  0
   16.8142    6.2386    0.0000 C   0  0
   15.7984    6.9529    0.0000 C   0  0
   19.3700    8.1891    0.0000 O   0  0
   19.9533    8.7725    0.0000 C   0  0
   19.9533    9.5973    0.0000 C   0  0
   20.6677    8.3599    0.0000 O   0  0
   16.0944    5.8258    0.0000 C   0  0
   15.3745    6.2386    0.0000 C   0  0
   14.6546    5.8258    0.0000 C   0  0
   13.9347    6.2386    0.0000 C   0  0
   13.2148    5.8258    0.0000 C   0  0
   12.4949    6.2386    0.0000 C   0  0
   11.7750    5.8258    0.0000 C   0  0
   11.0551    5.8258    0.0000 C   0  0
   10.3352    6.2386    0.0000 C   0  0
    9.6153    5.8258    0.0000 C   0  0
    8.8954    5.8258    0.0000 C   0  0
    8.1755    6.2386    0.0000 C   0  0
    7.4556    5.8258    0.0000 C   0  0
    6.7358    6.2386    0.0000 C   0  0
    6.0159    5.8258    0.0000 C   0  0
    5.2960    6.2386    0.0000 C   0  0
   15.0786    7.3643    0.0000 C   0  0
   14.3587    6.9529    0.0000 C   0  0
   13.6388    7.3643    0.0000 C   0  0
   12.9189    6.9529    0.0000 C   0  0
   12.1990    7.3643    0.0000 C   0  0
   11.4791    6.9529    0.0000 C   0  0
   10.7592    7.3643    0.0000 C   0  0
   10.0393    6.9529    0.0000 C   0  0
    9.3194    7.3643    0.0000 C   0  0
    8.5995    6.9529    0.0000 C   0  0
    7.8796    7.3643    0.0000 C   0  0
    7.1597    6.9529    0.0000 C   0  0
    6.4398    7.3643    0.0000 C   0  0
    5.7199    6.9529    0.0000 C   0  0
    5.0000    7.3643    0.0000 C   0  0
   19.2340   10.0098    0.0000 C   0  0
   18.5141    9.5974    0.0000 C   0  0
   17.7942   10.0098    0.0000 C   0  0
   17.0743    9.5974    0.0000 C   0  0
   16.3544   10.0098    0.0000 C   0  0
   15.6345    9.5974    0.0000 C   0  0
   14.9146   10.0098    0.0000 C   0  0
   14.1947    9.5974    0.0000 C   0  0
   13.4748   10.0098    0.0000 C   0  0
   12.7549    9.5974    0.0000 C   0  0
   12.0350   10.0098    0.0000 C   0  0
   11.3151    9.5974    0.0000 C   0  0
   10.5952   10.0098    0.0000 C   0  0
    9.8753    9.5974    0.0000 C   0  0
    9.1554   10.0098    0.0000 C   0  0
    8.4355    9.5974    0.0000 C   0  0
    7.7156   10.0098    0.0000 C   0  0
    6.9957    9.5974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010299

> <Synonyms>
LMGL03010299

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010299

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23065

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3698    7.3642    0.0000 C   0  0
   18.6554    6.9529    0.0000 C   0  0  1  0  0  0
   17.9412    7.3642    0.0000 C   0  0
   17.2267    6.9529    0.0000 O   0  0
   16.5125    7.3642    0.0000 C   0  0
   16.5125    8.1898    0.0000 O   0  0
   18.2425    6.2386    0.0000 O   0  0
   17.5282    5.8258    0.0000 C   0  0
   17.5282    5.0000    0.0000 O   0  0
   16.8140    6.2386    0.0000 C   0  0
   15.7982    6.9529    0.0000 C   0  0
   19.3698    8.1891    0.0000 O   0  0
   19.9530    8.7724    0.0000 C   0  0
   19.9530    9.5973    0.0000 C   0  0
   20.6674    8.3599    0.0000 O   0  0
   16.0943    5.8258    0.0000 C   0  0
   15.3744    6.2386    0.0000 C   0  0
   14.6545    5.8258    0.0000 C   0  0
   13.9346    6.2386    0.0000 C   0  0
   13.2147    5.8258    0.0000 C   0  0
   12.4948    6.2386    0.0000 C   0  0
   11.7749    5.8258    0.0000 C   0  0
   11.0550    5.8258    0.0000 C   0  0
   10.3352    6.2386    0.0000 C   0  0
    9.6153    5.8258    0.0000 C   0  0
    8.8954    6.2386    0.0000 C   0  0
    8.1755    5.8258    0.0000 C   0  0
    7.4556    6.2386    0.0000 C   0  0
    6.7357    5.8258    0.0000 C   0  0
    6.0158    6.2386    0.0000 C   0  0
    5.2960    5.8258    0.0000 C   0  0
   15.0784    7.3642    0.0000 C   0  0
   14.3585    6.9529    0.0000 C   0  0
   13.6386    7.3642    0.0000 C   0  0
   12.9188    6.9529    0.0000 C   0  0
   12.1989    7.3642    0.0000 C   0  0
   11.4790    6.9529    0.0000 C   0  0
   10.7591    7.3642    0.0000 C   0  0
   10.0392    7.3642    0.0000 C   0  0
    9.3193    6.9529    0.0000 C   0  0
    8.5994    7.3642    0.0000 C   0  0
    7.8795    6.9529    0.0000 C   0  0
    7.1597    7.3642    0.0000 C   0  0
    6.4398    6.9529    0.0000 C   0  0
    5.7199    7.3642    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
   19.2338   10.0097    0.0000 C   0  0
   18.5139    9.5974    0.0000 C   0  0
   17.7940   10.0097    0.0000 C   0  0
   17.0741    9.5974    0.0000 C   0  0
   16.3542   10.0097    0.0000 C   0  0
   15.6343    9.5974    0.0000 C   0  0
   14.9144   10.0097    0.0000 C   0  0
   14.1946    9.5974    0.0000 C   0  0
   13.4747   10.0097    0.0000 C   0  0
   12.7548    9.5974    0.0000 C   0  0
   12.0349   10.0097    0.0000 C   0  0
   11.3150    9.5974    0.0000 C   0  0
   10.5951   10.0097    0.0000 C   0  0
    9.8752    9.5974    0.0000 C   0  0
    9.1553   10.0097    0.0000 C   0  0
    8.4355    9.5974    0.0000 C   0  0
    7.7156   10.0097    0.0000 C   0  0
    6.9957    9.5974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010300

> <Synonyms>
LMGL03010300

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010300

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23066

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3696    7.3642    0.0000 C   0  0
   18.6552    6.9529    0.0000 C   0  0  1  0  0  0
   17.9410    7.3642    0.0000 C   0  0
   17.2265    6.9529    0.0000 O   0  0
   16.5123    7.3642    0.0000 C   0  0
   16.5123    8.1898    0.0000 O   0  0
   18.2423    6.2386    0.0000 O   0  0
   17.5281    5.8258    0.0000 C   0  0
   17.5281    5.0000    0.0000 O   0  0
   16.8139    6.2386    0.0000 C   0  0
   15.7980    6.9529    0.0000 C   0  0
   19.3696    8.1891    0.0000 O   0  0
   19.9528    8.7724    0.0000 C   0  0
   19.9528    9.5972    0.0000 C   0  0
   20.6672    8.3598    0.0000 O   0  0
   16.0941    5.8258    0.0000 C   0  0
   15.3742    6.2386    0.0000 C   0  0
   14.6543    5.8258    0.0000 C   0  0
   13.9345    6.2386    0.0000 C   0  0
   13.2146    5.8258    0.0000 C   0  0
   12.4947    6.2386    0.0000 C   0  0
   11.7748    5.8258    0.0000 C   0  0
   11.0550    6.2386    0.0000 C   0  0
   10.3351    5.8258    0.0000 C   0  0
    9.6152    6.2386    0.0000 C   0  0
    8.8953    5.8258    0.0000 C   0  0
    8.1755    6.2386    0.0000 C   0  0
    7.4556    5.8258    0.0000 C   0  0
    6.7357    6.2386    0.0000 C   0  0
    6.0158    5.8258    0.0000 C   0  0
    5.2959    6.2386    0.0000 C   0  0
   15.0783    7.3642    0.0000 C   0  0
   14.3584    6.9529    0.0000 C   0  0
   13.6385    7.3642    0.0000 C   0  0
   12.9186    6.9529    0.0000 C   0  0
   12.1988    7.3642    0.0000 C   0  0
   11.4789    6.9529    0.0000 C   0  0
   10.7590    7.3642    0.0000 C   0  0
   10.0391    7.3642    0.0000 C   0  0
    9.3193    6.9529    0.0000 C   0  0
    8.5994    7.3642    0.0000 C   0  0
    7.8795    7.3642    0.0000 C   0  0
    7.1596    6.9529    0.0000 C   0  0
    6.4398    7.3642    0.0000 C   0  0
    5.7199    6.9529    0.0000 C   0  0
    5.0000    7.3642    0.0000 C   0  0
   19.2336   10.0096    0.0000 C   0  0
   18.5137    9.5973    0.0000 C   0  0
   17.7938   10.0096    0.0000 C   0  0
   17.0739    9.5973    0.0000 C   0  0
   16.3541   10.0096    0.0000 C   0  0
   15.6342    9.5973    0.0000 C   0  0
   14.9143   10.0096    0.0000 C   0  0
   14.1944    9.5973    0.0000 C   0  0
   13.4745   10.0096    0.0000 C   0  0
   12.7547    9.5973    0.0000 C   0  0
   12.0348   10.0096    0.0000 C   0  0
   11.3149    9.5973    0.0000 C   0  0
   10.5950   10.0096    0.0000 C   0  0
    9.8752    9.5973    0.0000 C   0  0
    9.1553   10.0096    0.0000 C   0  0
    8.4354    9.5973    0.0000 C   0  0
    7.7155   10.0096    0.0000 C   0  0
    6.9957    9.5973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010301

> <Synonyms>
LMGL03010301

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010301

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23067

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1350    7.3745    0.0000 C   0  0
   18.4174    6.9614    0.0000 C   0  0  1  0  0  0
   17.7001    7.3745    0.0000 C   0  0
   16.9825    6.9614    0.0000 O   0  0
   16.2652    7.3745    0.0000 C   0  0
   16.2652    8.2036    0.0000 O   0  0
   18.0027    6.2440    0.0000 O   0  0
   17.2854    5.8294    0.0000 C   0  0
   17.2854    5.0000    0.0000 O   0  0
   16.5681    6.2440    0.0000 C   0  0
   15.5478    6.9614    0.0000 C   0  0
   19.1350    8.2029    0.0000 O   0  0
   19.7207    8.7888    0.0000 C   0  0
   19.7207    9.6172    0.0000 C   0  0
   20.4382    8.3745    0.0000 O   0  0
   15.8452    5.8294    0.0000 C   0  0
   15.1221    6.2440    0.0000 C   0  0
   14.3991    5.8294    0.0000 C   0  0
   13.6761    6.2440    0.0000 C   0  0
   12.9531    5.8294    0.0000 C   0  0
   12.2301    6.2440    0.0000 C   0  0
   11.5071    5.8294    0.0000 C   0  0
   10.7841    5.8294    0.0000 C   0  0
   10.0611    6.2440    0.0000 C   0  0
    9.3381    5.8294    0.0000 C   0  0
    8.6151    5.8294    0.0000 C   0  0
    7.8920    6.2440    0.0000 C   0  0
    7.1690    5.8294    0.0000 C   0  0
    6.4460    5.8294    0.0000 C   0  0
    5.7230    6.2440    0.0000 C   0  0
    5.0000    5.8294    0.0000 C   0  0
   14.8249    7.3745    0.0000 C   0  0
   14.1019    6.9614    0.0000 C   0  0
   13.3789    7.3745    0.0000 C   0  0
   12.6559    6.9614    0.0000 C   0  0
   11.9329    7.3745    0.0000 C   0  0
   11.2099    6.9614    0.0000 C   0  0
   10.4868    7.3745    0.0000 C   0  0
    9.7638    6.9614    0.0000 C   0  0
    9.0408    7.3745    0.0000 C   0  0
    8.3178    6.9614    0.0000 C   0  0
    7.5948    7.3745    0.0000 C   0  0
    6.8718    6.9614    0.0000 C   0  0
    6.1488    7.3745    0.0000 C   0  0
    5.4258    6.9614    0.0000 C   0  0
   18.9983   10.0315    0.0000 C   0  0
   18.2753    9.6173    0.0000 C   0  0
   17.5523   10.0315    0.0000 C   0  0
   16.8293    9.6173    0.0000 C   0  0
   16.1062   10.0315    0.0000 C   0  0
   15.3832    9.6173    0.0000 C   0  0
   14.6602   10.0315    0.0000 C   0  0
   13.9372    9.6173    0.0000 C   0  0
   13.2142   10.0315    0.0000 C   0  0
   12.4912   10.0315    0.0000 C   0  0
   11.7682    9.6173    0.0000 C   0  0
   11.0452   10.0315    0.0000 C   0  0
   10.3222    9.6173    0.0000 C   0  0
    9.5992   10.0315    0.0000 C   0  0
    8.8761    9.6173    0.0000 C   0  0
    8.1531   10.0315    0.0000 C   0  0
    7.4301    9.6173    0.0000 C   0  0
    6.7071   10.0315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010302

> <Synonyms>
LMGL03010302

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010302

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23068

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3700    7.3643    0.0000 C   0  0
   18.6555    6.9529    0.0000 C   0  0  1  0  0  0
   17.9413    7.3643    0.0000 C   0  0
   17.2268    6.9529    0.0000 O   0  0
   16.5126    7.3643    0.0000 C   0  0
   16.5126    8.1898    0.0000 O   0  0
   18.2426    6.2386    0.0000 O   0  0
   17.5283    5.8258    0.0000 C   0  0
   17.5283    5.0000    0.0000 O   0  0
   16.8142    6.2386    0.0000 C   0  0
   15.7983    6.9529    0.0000 C   0  0
   19.3700    8.1891    0.0000 O   0  0
   19.9532    8.7724    0.0000 C   0  0
   19.9532    9.5973    0.0000 C   0  0
   20.6676    8.3599    0.0000 O   0  0
   16.0944    5.8258    0.0000 C   0  0
   15.3745    6.2386    0.0000 C   0  0
   14.6546    5.8258    0.0000 C   0  0
   13.9347    6.2386    0.0000 C   0  0
   13.2148    5.8258    0.0000 C   0  0
   12.4949    6.2386    0.0000 C   0  0
   11.7750    5.8258    0.0000 C   0  0
   11.0551    5.8258    0.0000 C   0  0
   10.3352    6.2386    0.0000 C   0  0
    9.6153    5.8258    0.0000 C   0  0
    8.8954    6.2386    0.0000 C   0  0
    8.1755    5.8258    0.0000 C   0  0
    7.4556    6.2386    0.0000 C   0  0
    6.7357    5.8258    0.0000 C   0  0
    6.0159    6.2386    0.0000 C   0  0
    5.2960    5.8258    0.0000 C   0  0
   15.0785    7.3643    0.0000 C   0  0
   14.3586    6.9529    0.0000 C   0  0
   13.6387    7.3643    0.0000 C   0  0
   12.9188    6.9529    0.0000 C   0  0
   12.1989    7.3643    0.0000 C   0  0
   11.4790    6.9529    0.0000 C   0  0
   10.7591    7.3643    0.0000 C   0  0
   10.0393    6.9529    0.0000 C   0  0
    9.3194    7.3643    0.0000 C   0  0
    8.5995    6.9529    0.0000 C   0  0
    7.8796    7.3643    0.0000 C   0  0
    7.1597    6.9529    0.0000 C   0  0
    6.4398    7.3643    0.0000 C   0  0
    5.7199    6.9529    0.0000 C   0  0
    5.0000    7.3643    0.0000 C   0  0
   19.2339   10.0098    0.0000 C   0  0
   18.5140    9.5974    0.0000 C   0  0
   17.7941   10.0098    0.0000 C   0  0
   17.0742    9.5974    0.0000 C   0  0
   16.3543   10.0098    0.0000 C   0  0
   15.6344    9.5974    0.0000 C   0  0
   14.9145   10.0098    0.0000 C   0  0
   14.1946    9.5974    0.0000 C   0  0
   13.4747   10.0098    0.0000 C   0  0
   12.7549   10.0098    0.0000 C   0  0
   12.0350    9.5974    0.0000 C   0  0
   11.3151   10.0098    0.0000 C   0  0
   10.5952    9.5974    0.0000 C   0  0
    9.8753   10.0098    0.0000 C   0  0
    9.1554    9.5974    0.0000 C   0  0
    8.4355   10.0098    0.0000 C   0  0
    7.7156    9.5974    0.0000 C   0  0
    6.9957   10.0098    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010304

> <Synonyms>
LMGL03010304

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010304

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23069

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3698    7.3642    0.0000 C   0  0
   18.6553    6.9529    0.0000 C   0  0  1  0  0  0
   17.9411    7.3642    0.0000 C   0  0
   17.2266    6.9529    0.0000 O   0  0
   16.5124    7.3642    0.0000 C   0  0
   16.5124    8.1898    0.0000 O   0  0
   18.2425    6.2386    0.0000 O   0  0
   17.5282    5.8258    0.0000 C   0  0
   17.5282    5.0000    0.0000 O   0  0
   16.8140    6.2386    0.0000 C   0  0
   15.7982    6.9529    0.0000 C   0  0
   19.3698    8.1891    0.0000 O   0  0
   19.9530    8.7724    0.0000 C   0  0
   19.9530    9.5973    0.0000 C   0  0
   20.6674    8.3599    0.0000 O   0  0
   16.0942    5.8258    0.0000 C   0  0
   15.3743    6.2386    0.0000 C   0  0
   14.6544    5.8258    0.0000 C   0  0
   13.9346    6.2386    0.0000 C   0  0
   13.2147    5.8258    0.0000 C   0  0
   12.4948    6.2386    0.0000 C   0  0
   11.7749    5.8258    0.0000 C   0  0
   11.0550    6.2386    0.0000 C   0  0
   10.3351    5.8258    0.0000 C   0  0
    9.6153    6.2386    0.0000 C   0  0
    8.8954    5.8258    0.0000 C   0  0
    8.1755    6.2386    0.0000 C   0  0
    7.4556    5.8258    0.0000 C   0  0
    6.7357    6.2386    0.0000 C   0  0
    6.0158    5.8258    0.0000 C   0  0
    5.2960    6.2386    0.0000 C   0  0
   15.0784    7.3642    0.0000 C   0  0
   14.3585    6.9529    0.0000 C   0  0
   13.6386    7.3642    0.0000 C   0  0
   12.9187    6.9529    0.0000 C   0  0
   12.1988    7.3642    0.0000 C   0  0
   11.4790    6.9529    0.0000 C   0  0
   10.7591    7.3642    0.0000 C   0  0
   10.0392    7.3642    0.0000 C   0  0
    9.3193    6.9529    0.0000 C   0  0
    8.5994    7.3642    0.0000 C   0  0
    7.8795    6.9529    0.0000 C   0  0
    7.1597    7.3642    0.0000 C   0  0
    6.4398    6.9529    0.0000 C   0  0
    5.7199    7.3642    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
   19.2337   10.0097    0.0000 C   0  0
   18.5138    9.5974    0.0000 C   0  0
   17.7939   10.0097    0.0000 C   0  0
   17.0740    9.5974    0.0000 C   0  0
   16.3542   10.0097    0.0000 C   0  0
   15.6343    9.5974    0.0000 C   0  0
   14.9144   10.0097    0.0000 C   0  0
   14.1945    9.5974    0.0000 C   0  0
   13.4746   10.0097    0.0000 C   0  0
   12.7547   10.0097    0.0000 C   0  0
   12.0349    9.5974    0.0000 C   0  0
   11.3150   10.0097    0.0000 C   0  0
   10.5951    9.5974    0.0000 C   0  0
    9.8752   10.0097    0.0000 C   0  0
    9.1553    9.5974    0.0000 C   0  0
    8.4354   10.0097    0.0000 C   0  0
    7.7156    9.5974    0.0000 C   0  0
    6.9957   10.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010305

> <Synonyms>
LMGL03010305

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010305

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23070

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4627    7.3795    0.0000 C   0  0
   18.7436    6.9655    0.0000 C   0  0  1  0  0  0
   18.0248    7.3795    0.0000 C   0  0
   17.3057    6.9655    0.0000 O   0  0
   16.5869    7.3795    0.0000 C   0  0
   16.5869    8.2104    0.0000 O   0  0
   18.3281    6.2466    0.0000 O   0  0
   17.6092    5.8311    0.0000 C   0  0
   17.6092    5.0000    0.0000 O   0  0
   16.8904    6.2466    0.0000 C   0  0
   15.8680    6.9655    0.0000 C   0  0
   19.4627    8.2097    0.0000 O   0  0
   20.0497    8.7968    0.0000 C   0  0
   20.0497    9.6270    0.0000 C   0  0
   20.7687    8.3816    0.0000 O   0  0
   16.1660    5.8311    0.0000 C   0  0
   15.4414    6.2466    0.0000 C   0  0
   14.7169    5.8311    0.0000 C   0  0
   13.9923    6.2466    0.0000 C   0  0
   13.2678    5.8311    0.0000 C   0  0
   12.5433    6.2466    0.0000 C   0  0
   11.8187    5.8311    0.0000 C   0  0
   11.0942    5.8311    0.0000 C   0  0
   10.3696    6.2466    0.0000 C   0  0
    9.6451    5.8311    0.0000 C   0  0
    8.9206    5.8311    0.0000 C   0  0
    8.1960    6.2466    0.0000 C   0  0
    7.4715    5.8311    0.0000 C   0  0
    6.7469    6.2466    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
   15.1436    7.3795    0.0000 C   0  0
   14.4190    6.9655    0.0000 C   0  0
   13.6945    7.3795    0.0000 C   0  0
   12.9699    6.9655    0.0000 C   0  0
   12.2454    7.3795    0.0000 C   0  0
   11.5209    6.9655    0.0000 C   0  0
   10.7963    7.3795    0.0000 C   0  0
   10.0718    7.3795    0.0000 C   0  0
    9.3472    6.9655    0.0000 C   0  0
    8.6227    7.3795    0.0000 C   0  0
    7.8982    7.3795    0.0000 C   0  0
    7.1736    6.9655    0.0000 C   0  0
    6.4491    7.3795    0.0000 C   0  0
    5.7245    6.9655    0.0000 C   0  0
    5.0000    7.3795    0.0000 C   0  0
   19.3258   10.0421    0.0000 C   0  0
   18.6012    9.6271    0.0000 C   0  0
   17.8767   10.0421    0.0000 C   0  0
   17.1521    9.6271    0.0000 C   0  0
   16.4276   10.0421    0.0000 C   0  0
   15.7031    9.6271    0.0000 C   0  0
   14.9785   10.0421    0.0000 C   0  0
   14.2540    9.6271    0.0000 C   0  0
   13.5294   10.0421    0.0000 C   0  0
   12.8049   10.0421    0.0000 C   0  0
   12.0804    9.6271    0.0000 C   0  0
   11.3558   10.0421    0.0000 C   0  0
   10.6313    9.6271    0.0000 C   0  0
    9.9067   10.0421    0.0000 C   0  0
    9.1822    9.6271    0.0000 C   0  0
    8.4577   10.0421    0.0000 C   0  0
    7.7331    9.6271    0.0000 C   0  0
    7.0086   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010306

> <Synonyms>
LMGL03010306

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010306

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23071

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1349    7.3745    0.0000 C   0  0
   18.4173    6.9614    0.0000 C   0  0  1  0  0  0
   17.7000    7.3745    0.0000 C   0  0
   16.9824    6.9614    0.0000 O   0  0
   16.2652    7.3745    0.0000 C   0  0
   16.2652    8.2036    0.0000 O   0  0
   18.0027    6.2440    0.0000 O   0  0
   17.2853    5.8293    0.0000 C   0  0
   17.2853    5.0000    0.0000 O   0  0
   16.5680    6.2440    0.0000 C   0  0
   15.5478    6.9614    0.0000 C   0  0
   19.1349    8.2029    0.0000 O   0  0
   19.7206    8.7888    0.0000 C   0  0
   19.7206    9.6172    0.0000 C   0  0
   20.4381    8.3744    0.0000 O   0  0
   15.8451    5.8293    0.0000 C   0  0
   15.1221    6.2440    0.0000 C   0  0
   14.3991    5.8293    0.0000 C   0  0
   13.6761    6.2440    0.0000 C   0  0
   12.9531    5.8293    0.0000 C   0  0
   12.2301    6.2440    0.0000 C   0  0
   11.5071    5.8293    0.0000 C   0  0
   10.7841    5.8293    0.0000 C   0  0
   10.0610    6.2440    0.0000 C   0  0
    9.3380    5.8293    0.0000 C   0  0
    8.6150    5.8293    0.0000 C   0  0
    7.8920    6.2440    0.0000 C   0  0
    7.1690    5.8293    0.0000 C   0  0
    6.4460    6.2440    0.0000 C   0  0
    5.7230    5.8293    0.0000 C   0  0
    5.0000    6.2440    0.0000 C   0  0
   14.8249    7.3745    0.0000 C   0  0
   14.1019    6.9614    0.0000 C   0  0
   13.3788    7.3745    0.0000 C   0  0
   12.6558    6.9614    0.0000 C   0  0
   11.9328    7.3745    0.0000 C   0  0
   11.2098    6.9614    0.0000 C   0  0
   10.4868    7.3745    0.0000 C   0  0
    9.7638    6.9614    0.0000 C   0  0
    9.0408    7.3745    0.0000 C   0  0
    8.3178    6.9614    0.0000 C   0  0
    7.5948    7.3745    0.0000 C   0  0
    6.8718    6.9614    0.0000 C   0  0
    6.1488    7.3745    0.0000 C   0  0
    5.4258    6.9614    0.0000 C   0  0
   18.9982   10.0314    0.0000 C   0  0
   18.2752    9.6173    0.0000 C   0  0
   17.5522   10.0314    0.0000 C   0  0
   16.8292    9.6173    0.0000 C   0  0
   16.1062   10.0314    0.0000 C   0  0
   15.3832    9.6173    0.0000 C   0  0
   14.6602   10.0314    0.0000 C   0  0
   13.9372    9.6173    0.0000 C   0  0
   13.2142   10.0314    0.0000 C   0  0
   12.4912   10.0314    0.0000 C   0  0
   11.7681    9.6173    0.0000 C   0  0
   11.0451   10.0314    0.0000 C   0  0
   10.3221   10.0314    0.0000 C   0  0
    9.5991    9.6173    0.0000 C   0  0
    8.8761   10.0314    0.0000 C   0  0
    8.1531    9.6173    0.0000 C   0  0
    7.4301   10.0314    0.0000 C   0  0
    6.7071    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010307

> <Synonyms>
LMGL03010307

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010307

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23072

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1347    7.3744    0.0000 C   0  0
   18.4171    6.9613    0.0000 C   0  0  1  0  0  0
   17.6998    7.3744    0.0000 C   0  0
   16.9823    6.9613    0.0000 O   0  0
   16.2650    7.3744    0.0000 C   0  0
   16.2650    8.2036    0.0000 O   0  0
   18.0025    6.2440    0.0000 O   0  0
   17.2851    5.8293    0.0000 C   0  0
   17.2851    5.0000    0.0000 O   0  0
   16.5678    6.2440    0.0000 C   0  0
   15.5476    6.9613    0.0000 C   0  0
   19.1347    8.2029    0.0000 O   0  0
   19.7204    8.7887    0.0000 C   0  0
   19.7204    9.6171    0.0000 C   0  0
   20.4379    8.3744    0.0000 O   0  0
   15.8450    5.8293    0.0000 C   0  0
   15.1220    6.2440    0.0000 C   0  0
   14.3990    5.8293    0.0000 C   0  0
   13.6760    6.2440    0.0000 C   0  0
   12.9530    5.8293    0.0000 C   0  0
   12.2300    6.2440    0.0000 C   0  0
   11.5070    5.8293    0.0000 C   0  0
   10.7840    5.8293    0.0000 C   0  0
   10.0610    6.2440    0.0000 C   0  0
    9.3380    5.8293    0.0000 C   0  0
    8.6150    6.2440    0.0000 C   0  0
    7.8920    5.8293    0.0000 C   0  0
    7.1690    6.2440    0.0000 C   0  0
    6.4460    5.8293    0.0000 C   0  0
    5.7230    6.2440    0.0000 C   0  0
    5.0000    5.8293    0.0000 C   0  0
   14.8247    7.3744    0.0000 C   0  0
   14.1017    6.9613    0.0000 C   0  0
   13.3787    7.3744    0.0000 C   0  0
   12.6557    6.9613    0.0000 C   0  0
   11.9327    7.3744    0.0000 C   0  0
   11.2097    6.9613    0.0000 C   0  0
   10.4867    7.3744    0.0000 C   0  0
    9.7637    7.3744    0.0000 C   0  0
    9.0407    6.9613    0.0000 C   0  0
    8.3178    7.3744    0.0000 C   0  0
    7.5948    6.9613    0.0000 C   0  0
    6.8718    7.3744    0.0000 C   0  0
    6.1488    6.9613    0.0000 C   0  0
    5.4258    7.3744    0.0000 C   0  0
   18.9980   10.0314    0.0000 C   0  0
   18.2750    9.6172    0.0000 C   0  0
   17.5520   10.0314    0.0000 C   0  0
   16.8290    9.6172    0.0000 C   0  0
   16.1060   10.0314    0.0000 C   0  0
   15.3830    9.6172    0.0000 C   0  0
   14.6600   10.0314    0.0000 C   0  0
   13.9370    9.6172    0.0000 C   0  0
   13.2140   10.0314    0.0000 C   0  0
   12.4910   10.0314    0.0000 C   0  0
   11.7681    9.6172    0.0000 C   0  0
   11.0451   10.0314    0.0000 C   0  0
   10.3221   10.0314    0.0000 C   0  0
    9.5991    9.6172    0.0000 C   0  0
    8.8761   10.0314    0.0000 C   0  0
    8.1531    9.6172    0.0000 C   0  0
    7.4301   10.0314    0.0000 C   0  0
    6.7071    9.6172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010308

> <Synonyms>
LMGL03010308

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010308

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23073

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3699    7.3642    0.0000 C   0  0
   18.6554    6.9529    0.0000 C   0  0  1  0  0  0
   17.9412    7.3642    0.0000 C   0  0
   17.2267    6.9529    0.0000 O   0  0
   16.5125    7.3642    0.0000 C   0  0
   16.5125    8.1898    0.0000 O   0  0
   18.2426    6.2386    0.0000 O   0  0
   17.5283    5.8258    0.0000 C   0  0
   17.5283    5.0000    0.0000 O   0  0
   16.8141    6.2386    0.0000 C   0  0
   15.7983    6.9529    0.0000 C   0  0
   19.3699    8.1891    0.0000 O   0  0
   19.9531    8.7724    0.0000 C   0  0
   19.9531    9.5973    0.0000 C   0  0
   20.6675    8.3599    0.0000 O   0  0
   16.0943    5.8258    0.0000 C   0  0
   15.3744    6.2386    0.0000 C   0  0
   14.6545    5.8258    0.0000 C   0  0
   13.9346    6.2386    0.0000 C   0  0
   13.2147    5.8258    0.0000 C   0  0
   12.4949    6.2386    0.0000 C   0  0
   11.7750    5.8258    0.0000 C   0  0
   11.0551    6.2386    0.0000 C   0  0
   10.3352    5.8258    0.0000 C   0  0
    9.6153    6.2386    0.0000 C   0  0
    8.8954    5.8258    0.0000 C   0  0
    8.1755    6.2386    0.0000 C   0  0
    7.4556    5.8258    0.0000 C   0  0
    6.7357    6.2386    0.0000 C   0  0
    6.0158    5.8258    0.0000 C   0  0
    5.2960    6.2386    0.0000 C   0  0
   15.0785    7.3642    0.0000 C   0  0
   14.3586    6.9529    0.0000 C   0  0
   13.6387    7.3642    0.0000 C   0  0
   12.9188    6.9529    0.0000 C   0  0
   12.1989    7.3642    0.0000 C   0  0
   11.4790    6.9529    0.0000 C   0  0
   10.7591    7.3642    0.0000 C   0  0
   10.0392    6.9529    0.0000 C   0  0
    9.3193    7.3642    0.0000 C   0  0
    8.5995    6.9529    0.0000 C   0  0
    7.8796    7.3642    0.0000 C   0  0
    7.1597    6.9529    0.0000 C   0  0
    6.4398    7.3642    0.0000 C   0  0
    5.7199    6.9529    0.0000 C   0  0
    5.0000    7.3642    0.0000 C   0  0
   19.2338   10.0097    0.0000 C   0  0
   18.5139    9.5974    0.0000 C   0  0
   17.7940   10.0097    0.0000 C   0  0
   17.0742    9.5974    0.0000 C   0  0
   16.3543   10.0097    0.0000 C   0  0
   15.6344    9.5974    0.0000 C   0  0
   14.9145   10.0097    0.0000 C   0  0
   14.1946    9.5974    0.0000 C   0  0
   13.4747   10.0097    0.0000 C   0  0
   12.7548   10.0097    0.0000 C   0  0
   12.0349    9.5974    0.0000 C   0  0
   11.3150   10.0097    0.0000 C   0  0
   10.5951   10.0097    0.0000 C   0  0
    9.8753    9.5974    0.0000 C   0  0
    9.1554   10.0097    0.0000 C   0  0
    8.4355    9.5974    0.0000 C   0  0
    7.7156   10.0097    0.0000 C   0  0
    6.9957    9.5974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010309

> <Synonyms>
LMGL03010309

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010309

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23074

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4629    7.3795    0.0000 C   0  0
   18.7437    6.9655    0.0000 C   0  0  1  0  0  0
   18.0249    7.3795    0.0000 C   0  0
   17.3058    6.9655    0.0000 O   0  0
   16.5870    7.3795    0.0000 C   0  0
   16.5870    8.2104    0.0000 O   0  0
   18.3282    6.2466    0.0000 O   0  0
   17.6093    5.8311    0.0000 C   0  0
   17.6093    5.0000    0.0000 O   0  0
   16.8905    6.2466    0.0000 C   0  0
   15.8681    6.9655    0.0000 C   0  0
   19.4629    8.2097    0.0000 O   0  0
   20.0498    8.7968    0.0000 C   0  0
   20.0498    9.6270    0.0000 C   0  0
   20.7689    8.3816    0.0000 O   0  0
   16.1661    5.8311    0.0000 C   0  0
   15.4415    6.2466    0.0000 C   0  0
   14.7170    5.8311    0.0000 C   0  0
   13.9924    6.2466    0.0000 C   0  0
   13.2679    5.8311    0.0000 C   0  0
   12.5433    6.2466    0.0000 C   0  0
   11.8188    5.8311    0.0000 C   0  0
   11.0942    5.8311    0.0000 C   0  0
   10.3697    6.2466    0.0000 C   0  0
    9.6452    5.8311    0.0000 C   0  0
    8.9206    5.8311    0.0000 C   0  0
    8.1961    6.2466    0.0000 C   0  0
    7.4715    5.8311    0.0000 C   0  0
    6.7470    6.2466    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
   15.1437    7.3795    0.0000 C   0  0
   14.4191    6.9655    0.0000 C   0  0
   13.6946    7.3795    0.0000 C   0  0
   12.9700    6.9655    0.0000 C   0  0
   12.2455    7.3795    0.0000 C   0  0
   11.5209    6.9655    0.0000 C   0  0
   10.7964    7.3795    0.0000 C   0  0
   10.0718    7.3795    0.0000 C   0  0
    9.3473    6.9655    0.0000 C   0  0
    8.6227    7.3795    0.0000 C   0  0
    7.8982    6.9655    0.0000 C   0  0
    7.1736    7.3795    0.0000 C   0  0
    6.4491    6.9655    0.0000 C   0  0
    5.7245    7.3795    0.0000 C   0  0
    5.0000    6.9655    0.0000 C   0  0
   19.3259   10.0421    0.0000 C   0  0
   18.6014    9.6271    0.0000 C   0  0
   17.8768   10.0421    0.0000 C   0  0
   17.1523    9.6271    0.0000 C   0  0
   16.4277   10.0421    0.0000 C   0  0
   15.7032    9.6271    0.0000 C   0  0
   14.9786   10.0421    0.0000 C   0  0
   14.2541    9.6271    0.0000 C   0  0
   13.5295   10.0421    0.0000 C   0  0
   12.8050   10.0421    0.0000 C   0  0
   12.0804    9.6271    0.0000 C   0  0
   11.3559   10.0421    0.0000 C   0  0
   10.6313   10.0421    0.0000 C   0  0
    9.9068    9.6271    0.0000 C   0  0
    9.1822   10.0421    0.0000 C   0  0
    8.4577    9.6271    0.0000 C   0  0
    7.7332   10.0421    0.0000 C   0  0
    7.0086    9.6271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010310

> <Synonyms>
LMGL03010310

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010310

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23075

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1348    7.3745    0.0000 C   0  0
   18.4172    6.9613    0.0000 C   0  0  1  0  0  0
   17.7000    7.3745    0.0000 C   0  0
   16.9824    6.9613    0.0000 O   0  0
   16.2651    7.3745    0.0000 C   0  0
   16.2651    8.2036    0.0000 O   0  0
   18.0026    6.2440    0.0000 O   0  0
   17.2852    5.8293    0.0000 C   0  0
   17.2852    5.0000    0.0000 O   0  0
   16.5680    6.2440    0.0000 C   0  0
   15.5477    6.9613    0.0000 C   0  0
   19.1348    8.2029    0.0000 O   0  0
   19.7206    8.7887    0.0000 C   0  0
   19.7206    9.6172    0.0000 C   0  0
   20.4380    8.3744    0.0000 O   0  0
   15.8451    5.8293    0.0000 C   0  0
   15.1221    6.2440    0.0000 C   0  0
   14.3990    5.8293    0.0000 C   0  0
   13.6760    6.2440    0.0000 C   0  0
   12.9530    5.8293    0.0000 C   0  0
   12.2300    6.2440    0.0000 C   0  0
   11.5070    5.8293    0.0000 C   0  0
   10.7840    5.8293    0.0000 C   0  0
   10.0610    6.2440    0.0000 C   0  0
    9.3380    5.8293    0.0000 C   0  0
    8.6150    6.2440    0.0000 C   0  0
    7.8920    5.8293    0.0000 C   0  0
    7.1690    6.2440    0.0000 C   0  0
    6.4460    5.8293    0.0000 C   0  0
    5.7230    6.2440    0.0000 C   0  0
    5.0000    5.8293    0.0000 C   0  0
   14.8248    7.3745    0.0000 C   0  0
   14.1018    6.9613    0.0000 C   0  0
   13.3788    7.3745    0.0000 C   0  0
   12.6558    6.9613    0.0000 C   0  0
   11.9328    7.3745    0.0000 C   0  0
   11.2098    6.9613    0.0000 C   0  0
   10.4868    7.3745    0.0000 C   0  0
    9.7638    6.9613    0.0000 C   0  0
    9.0408    7.3745    0.0000 C   0  0
    8.3178    6.9613    0.0000 C   0  0
    7.5948    7.3745    0.0000 C   0  0
    6.8718    6.9613    0.0000 C   0  0
    6.1488    7.3745    0.0000 C   0  0
    5.4258    6.9613    0.0000 C   0  0
   18.9982   10.0314    0.0000 C   0  0
   18.2752    9.6173    0.0000 C   0  0
   17.5521   10.0314    0.0000 C   0  0
   16.8291    9.6173    0.0000 C   0  0
   16.1061   10.0314    0.0000 C   0  0
   15.3831    9.6173    0.0000 C   0  0
   14.6601    9.6173    0.0000 C   0  0
   13.9371   10.0314    0.0000 C   0  0
   13.2141    9.6173    0.0000 C   0  0
   12.4911    9.6173    0.0000 C   0  0
   11.7681   10.0314    0.0000 C   0  0
   11.0451    9.6173    0.0000 C   0  0
   10.3221    9.6173    0.0000 C   0  0
    9.5991   10.0314    0.0000 C   0  0
    8.8761    9.6173    0.0000 C   0  0
    8.1531   10.0314    0.0000 C   0  0
    7.4301    9.6173    0.0000 C   0  0
    6.7071   10.0314    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010311

> <Synonyms>
LMGL03010311

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010311

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23076

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1346    7.3744    0.0000 C   0  0
   18.4170    6.9613    0.0000 C   0  0  1  0  0  0
   17.6998    7.3744    0.0000 C   0  0
   16.9822    6.9613    0.0000 O   0  0
   16.2649    7.3744    0.0000 C   0  0
   16.2649    8.2036    0.0000 O   0  0
   18.0024    6.2439    0.0000 O   0  0
   17.2851    5.8293    0.0000 C   0  0
   17.2851    5.0000    0.0000 O   0  0
   16.5678    6.2439    0.0000 C   0  0
   15.5476    6.9613    0.0000 C   0  0
   19.1346    8.2029    0.0000 O   0  0
   19.7203    8.7887    0.0000 C   0  0
   19.7203    9.6171    0.0000 C   0  0
   20.4378    8.3744    0.0000 O   0  0
   15.8449    5.8293    0.0000 C   0  0
   15.1219    6.2439    0.0000 C   0  0
   14.3989    5.8293    0.0000 C   0  0
   13.6759    6.2439    0.0000 C   0  0
   12.9529    5.8293    0.0000 C   0  0
   12.2299    6.2439    0.0000 C   0  0
   11.5069    5.8293    0.0000 C   0  0
   10.7839    6.2439    0.0000 C   0  0
   10.0610    5.8293    0.0000 C   0  0
    9.3380    6.2439    0.0000 C   0  0
    8.6150    5.8293    0.0000 C   0  0
    7.8920    6.2439    0.0000 C   0  0
    7.1690    5.8293    0.0000 C   0  0
    6.4460    6.2439    0.0000 C   0  0
    5.7230    5.8293    0.0000 C   0  0
    5.0000    6.2439    0.0000 C   0  0
   14.8247    7.3744    0.0000 C   0  0
   14.1017    6.9613    0.0000 C   0  0
   13.3787    7.3744    0.0000 C   0  0
   12.6557    6.9613    0.0000 C   0  0
   11.9327    7.3744    0.0000 C   0  0
   11.2097    6.9613    0.0000 C   0  0
   10.4867    7.3744    0.0000 C   0  0
    9.7637    7.3744    0.0000 C   0  0
    9.0407    6.9613    0.0000 C   0  0
    8.3177    7.3744    0.0000 C   0  0
    7.5947    6.9613    0.0000 C   0  0
    6.8717    7.3744    0.0000 C   0  0
    6.1488    6.9613    0.0000 C   0  0
    5.4258    7.3744    0.0000 C   0  0
   18.9980   10.0313    0.0000 C   0  0
   18.2750    9.6172    0.0000 C   0  0
   17.5520   10.0313    0.0000 C   0  0
   16.8290    9.6172    0.0000 C   0  0
   16.1060   10.0313    0.0000 C   0  0
   15.3830    9.6172    0.0000 C   0  0
   14.6600    9.6172    0.0000 C   0  0
   13.9370   10.0313    0.0000 C   0  0
   13.2140    9.6172    0.0000 C   0  0
   12.4910    9.6172    0.0000 C   0  0
   11.7680   10.0313    0.0000 C   0  0
   11.0450    9.6172    0.0000 C   0  0
   10.3220    9.6172    0.0000 C   0  0
    9.5990   10.0313    0.0000 C   0  0
    8.8760    9.6172    0.0000 C   0  0
    8.1531   10.0313    0.0000 C   0  0
    7.4301    9.6172    0.0000 C   0  0
    6.7071   10.0313    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010312

> <Synonyms>
LMGL03010312

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010312

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23077

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4630    7.3796    0.0000 C   0  0
   18.7439    6.9656    0.0000 C   0  0  1  0  0  0
   18.0251    7.3796    0.0000 C   0  0
   17.3059    6.9656    0.0000 O   0  0
   16.5871    7.3796    0.0000 C   0  0
   16.5871    8.2105    0.0000 O   0  0
   18.3284    6.2466    0.0000 O   0  0
   17.6094    5.8311    0.0000 C   0  0
   17.6094    5.0000    0.0000 O   0  0
   16.8906    6.2466    0.0000 C   0  0
   15.8682    6.9656    0.0000 C   0  0
   19.4630    8.2098    0.0000 O   0  0
   20.0500    8.7969    0.0000 C   0  0
   20.0500    9.6271    0.0000 C   0  0
   20.7690    8.3817    0.0000 O   0  0
   16.1662    5.8311    0.0000 C   0  0
   15.4416    6.2466    0.0000 C   0  0
   14.7171    5.8311    0.0000 C   0  0
   13.9925    6.2466    0.0000 C   0  0
   13.2680    5.8311    0.0000 C   0  0
   12.5434    6.2466    0.0000 C   0  0
   11.8189    5.8311    0.0000 C   0  0
   11.0943    5.8311    0.0000 C   0  0
   10.3697    6.2466    0.0000 C   0  0
    9.6452    5.8311    0.0000 C   0  0
    8.9206    5.8311    0.0000 C   0  0
    8.1961    6.2466    0.0000 C   0  0
    7.4715    5.8311    0.0000 C   0  0
    6.7470    6.2466    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
   15.1438    7.3796    0.0000 C   0  0
   14.4192    6.9656    0.0000 C   0  0
   13.6946    7.3796    0.0000 C   0  0
   12.9701    6.9656    0.0000 C   0  0
   12.2455    7.3796    0.0000 C   0  0
   11.5210    6.9656    0.0000 C   0  0
   10.7964    7.3796    0.0000 C   0  0
   10.0719    6.9656    0.0000 C   0  0
    9.3473    7.3796    0.0000 C   0  0
    8.6228    6.9656    0.0000 C   0  0
    7.8982    7.3796    0.0000 C   0  0
    7.1737    6.9656    0.0000 C   0  0
    6.4491    7.3796    0.0000 C   0  0
    5.7246    6.9656    0.0000 C   0  0
    5.0000    7.3796    0.0000 C   0  0
   19.3260   10.0422    0.0000 C   0  0
   18.6015    9.6272    0.0000 C   0  0
   17.8769   10.0422    0.0000 C   0  0
   17.1524    9.6272    0.0000 C   0  0
   16.4278   10.0422    0.0000 C   0  0
   15.7033    9.6272    0.0000 C   0  0
   14.9787    9.6272    0.0000 C   0  0
   14.2542   10.0422    0.0000 C   0  0
   13.5296    9.6272    0.0000 C   0  0
   12.8051    9.6272    0.0000 C   0  0
   12.0805   10.0422    0.0000 C   0  0
   11.3559    9.6272    0.0000 C   0  0
   10.6314    9.6272    0.0000 C   0  0
    9.9068   10.0422    0.0000 C   0  0
    9.1823    9.6272    0.0000 C   0  0
    8.4577   10.0422    0.0000 C   0  0
    7.7332    9.6272    0.0000 C   0  0
    7.0086   10.0422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010313

> <Synonyms>
LMGL03010313

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010313

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23078

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4628    7.3795    0.0000 C   0  0
   18.7437    6.9655    0.0000 C   0  0  1  0  0  0
   18.0249    7.3795    0.0000 C   0  0
   17.3058    6.9655    0.0000 O   0  0
   16.5870    7.3795    0.0000 C   0  0
   16.5870    8.2104    0.0000 O   0  0
   18.3282    6.2466    0.0000 O   0  0
   17.6093    5.8311    0.0000 C   0  0
   17.6093    5.0000    0.0000 O   0  0
   16.8905    6.2466    0.0000 C   0  0
   15.8680    6.9655    0.0000 C   0  0
   19.4628    8.2097    0.0000 O   0  0
   20.0498    8.7968    0.0000 C   0  0
   20.0498    9.6270    0.0000 C   0  0
   20.7688    8.3816    0.0000 O   0  0
   16.1660    5.8311    0.0000 C   0  0
   15.4415    6.2466    0.0000 C   0  0
   14.7169    5.8311    0.0000 C   0  0
   13.9924    6.2466    0.0000 C   0  0
   13.2678    5.8311    0.0000 C   0  0
   12.5433    6.2466    0.0000 C   0  0
   11.8188    5.8311    0.0000 C   0  0
   11.0942    5.8311    0.0000 C   0  0
   10.3697    6.2466    0.0000 C   0  0
    9.6451    5.8311    0.0000 C   0  0
    8.9206    6.2466    0.0000 C   0  0
    8.1960    5.8311    0.0000 C   0  0
    7.4715    6.2466    0.0000 C   0  0
    6.7470    5.8311    0.0000 C   0  0
    6.0224    6.2466    0.0000 C   0  0
   15.1436    7.3795    0.0000 C   0  0
   14.4191    6.9655    0.0000 C   0  0
   13.6945    7.3795    0.0000 C   0  0
   12.9700    6.9655    0.0000 C   0  0
   12.2454    7.3795    0.0000 C   0  0
   11.5209    6.9655    0.0000 C   0  0
   10.7963    7.3795    0.0000 C   0  0
   10.0718    7.3795    0.0000 C   0  0
    9.3473    6.9655    0.0000 C   0  0
    8.6227    7.3795    0.0000 C   0  0
    7.8982    6.9655    0.0000 C   0  0
    7.1736    7.3795    0.0000 C   0  0
    6.4491    6.9655    0.0000 C   0  0
    5.7245    7.3795    0.0000 C   0  0
    5.0000    6.9655    0.0000 C   0  0
   19.3258   10.0421    0.0000 C   0  0
   18.6013    9.6271    0.0000 C   0  0
   17.8767   10.0421    0.0000 C   0  0
   17.1522    9.6271    0.0000 C   0  0
   16.4277   10.0421    0.0000 C   0  0
   15.7031    9.6271    0.0000 C   0  0
   14.9786    9.6271    0.0000 C   0  0
   14.2540   10.0421    0.0000 C   0  0
   13.5295    9.6271    0.0000 C   0  0
   12.8049    9.6271    0.0000 C   0  0
   12.0804   10.0421    0.0000 C   0  0
   11.3559    9.6271    0.0000 C   0  0
   10.6313    9.6271    0.0000 C   0  0
    9.9068   10.0421    0.0000 C   0  0
    9.1822    9.6271    0.0000 C   0  0
    8.4577   10.0421    0.0000 C   0  0
    7.7331    9.6271    0.0000 C   0  0
    7.0086   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010314

> <Synonyms>
LMGL03010314

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010314

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23079

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.8005    7.3903    0.0000 C   0  0
   18.0781    6.9744    0.0000 C   0  0  1  0  0  0
   17.3560    7.3903    0.0000 C   0  0
   16.6337    6.9744    0.0000 O   0  0
   15.9116    7.3903    0.0000 C   0  0
   15.9116    8.2250    0.0000 O   0  0
   17.6607    6.2523    0.0000 O   0  0
   16.9385    5.8349    0.0000 C   0  0
   16.9385    5.0000    0.0000 O   0  0
   16.2165    6.2523    0.0000 C   0  0
   15.1894    6.9744    0.0000 C   0  0
   18.8005    8.2243    0.0000 O   0  0
   19.3901    8.8140    0.0000 C   0  0
   19.3901    9.6480    0.0000 C   0  0
   20.1124    8.3969    0.0000 O   0  0
   15.4888    5.8349    0.0000 C   0  0
   14.7609    6.2523    0.0000 C   0  0
   14.0331    5.8349    0.0000 C   0  0
   13.3053    6.2523    0.0000 C   0  0
   12.5775    5.8349    0.0000 C   0  0
   11.8496    6.2523    0.0000 C   0  0
   11.1218    5.8349    0.0000 C   0  0
   10.3940    5.8349    0.0000 C   0  0
    9.6662    6.2523    0.0000 C   0  0
    8.9383    5.8349    0.0000 C   0  0
    8.2105    5.8349    0.0000 C   0  0
    7.4827    6.2523    0.0000 C   0  0
    6.7549    5.8349    0.0000 C   0  0
    6.0270    6.2523    0.0000 C   0  0
    5.2992    5.8349    0.0000 C   0  0
   14.4617    7.3903    0.0000 C   0  0
   13.7339    6.9744    0.0000 C   0  0
   13.0061    7.3903    0.0000 C   0  0
   12.2782    6.9744    0.0000 C   0  0
   11.5504    7.3903    0.0000 C   0  0
   10.8226    6.9744    0.0000 C   0  0
   10.0948    7.3903    0.0000 C   0  0
    9.3669    7.3903    0.0000 C   0  0
    8.6391    6.9744    0.0000 C   0  0
    7.9113    7.3903    0.0000 C   0  0
    7.1835    6.9744    0.0000 C   0  0
    6.4556    7.3903    0.0000 C   0  0
    5.7278    6.9744    0.0000 C   0  0
    5.0000    7.3903    0.0000 C   0  0
   18.6629   10.0650    0.0000 C   0  0
   17.9351    9.6481    0.0000 C   0  0
   17.2072   10.0650    0.0000 C   0  0
   16.4794   10.0650    0.0000 C   0  0
   15.7516    9.6481    0.0000 C   0  0
   15.0238   10.0650    0.0000 C   0  0
   14.2959   10.0650    0.0000 C   0  0
   13.5681    9.6481    0.0000 C   0  0
   12.8403   10.0650    0.0000 C   0  0
   12.1125   10.0650    0.0000 C   0  0
   11.3846    9.6481    0.0000 C   0  0
   10.6568   10.0650    0.0000 C   0  0
    9.9290   10.0650    0.0000 C   0  0
    9.2012    9.6481    0.0000 C   0  0
    8.4733   10.0650    0.0000 C   0  0
    7.7455    9.6481    0.0000 C   0  0
    7.0177   10.0650    0.0000 C   0  0
    6.2899    9.6481    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010316

> <Synonyms>
LMGL03010316

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010316

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23080

> <Molecular_Formula>
C56H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4629    7.3795    0.0000 C   0  0
   18.7438    6.9655    0.0000 C   0  0  1  0  0  0
   18.0250    7.3795    0.0000 C   0  0
   17.3059    6.9655    0.0000 O   0  0
   16.5871    7.3795    0.0000 C   0  0
   16.5871    8.2105    0.0000 O   0  0
   18.3283    6.2466    0.0000 O   0  0
   17.6094    5.8311    0.0000 C   0  0
   17.6094    5.0000    0.0000 O   0  0
   16.8906    6.2466    0.0000 C   0  0
   15.8682    6.9655    0.0000 C   0  0
   19.4629    8.2098    0.0000 O   0  0
   20.0499    8.7968    0.0000 C   0  0
   20.0499    9.6271    0.0000 C   0  0
   20.7689    8.3816    0.0000 O   0  0
   16.1661    5.8311    0.0000 C   0  0
   15.4416    6.2466    0.0000 C   0  0
   14.7170    5.8311    0.0000 C   0  0
   13.9925    6.2466    0.0000 C   0  0
   13.2679    5.8311    0.0000 C   0  0
   12.5434    6.2466    0.0000 C   0  0
   11.8188    5.8311    0.0000 C   0  0
   11.0943    5.8311    0.0000 C   0  0
   10.3697    6.2466    0.0000 C   0  0
    9.6452    5.8311    0.0000 C   0  0
    8.9206    6.2466    0.0000 C   0  0
    8.1961    5.8311    0.0000 C   0  0
    7.4715    6.2466    0.0000 C   0  0
    6.7470    5.8311    0.0000 C   0  0
    6.0224    6.2466    0.0000 C   0  0
   15.1437    7.3795    0.0000 C   0  0
   14.4192    6.9655    0.0000 C   0  0
   13.6946    7.3795    0.0000 C   0  0
   12.9701    6.9655    0.0000 C   0  0
   12.2455    7.3795    0.0000 C   0  0
   11.5210    6.9655    0.0000 C   0  0
   10.7964    7.3795    0.0000 C   0  0
   10.0719    6.9655    0.0000 C   0  0
    9.3473    7.3795    0.0000 C   0  0
    8.6228    6.9655    0.0000 C   0  0
    7.8982    7.3795    0.0000 C   0  0
    7.1737    6.9655    0.0000 C   0  0
    6.4491    7.3795    0.0000 C   0  0
    5.7246    6.9655    0.0000 C   0  0
    5.0000    7.3795    0.0000 C   0  0
   19.3260   10.0422    0.0000 C   0  0
   18.6014    9.6272    0.0000 C   0  0
   17.8769   10.0422    0.0000 C   0  0
   17.1523   10.0422    0.0000 C   0  0
   16.4278    9.6272    0.0000 C   0  0
   15.7032   10.0422    0.0000 C   0  0
   14.9787   10.0422    0.0000 C   0  0
   14.2541    9.6272    0.0000 C   0  0
   13.5296   10.0422    0.0000 C   0  0
   12.8050   10.0422    0.0000 C   0  0
   12.0805    9.6272    0.0000 C   0  0
   11.3559   10.0422    0.0000 C   0  0
   10.6314   10.0422    0.0000 C   0  0
    9.9068    9.6272    0.0000 C   0  0
    9.1823   10.0422    0.0000 C   0  0
    8.4577    9.6272    0.0000 C   0  0
    7.7332   10.0422    0.0000 C   0  0
    7.0086    9.6272    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010317

> <Synonyms>
LMGL03010317

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010317

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23081

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.8006    7.3903    0.0000 C   0  0
   18.0782    6.9744    0.0000 C   0  0  1  0  0  0
   17.3562    7.3903    0.0000 C   0  0
   16.6338    6.9744    0.0000 O   0  0
   15.9117    7.3903    0.0000 C   0  0
   15.9117    8.2250    0.0000 O   0  0
   17.6608    6.2523    0.0000 O   0  0
   16.9387    5.8349    0.0000 C   0  0
   16.9387    5.0000    0.0000 O   0  0
   16.2166    6.2523    0.0000 C   0  0
   15.1895    6.9744    0.0000 C   0  0
   18.8006    8.2243    0.0000 O   0  0
   19.3902    8.8140    0.0000 C   0  0
   19.3902    9.6480    0.0000 C   0  0
   20.1125    8.3970    0.0000 O   0  0
   15.4889    5.8349    0.0000 C   0  0
   14.7610    6.2523    0.0000 C   0  0
   14.0332    5.8349    0.0000 C   0  0
   13.3054    6.2523    0.0000 C   0  0
   12.5775    5.8349    0.0000 C   0  0
   11.8497    6.2523    0.0000 C   0  0
   11.1219    5.8349    0.0000 C   0  0
   10.3940    5.8349    0.0000 C   0  0
    9.6662    6.2523    0.0000 C   0  0
    8.9384    5.8349    0.0000 C   0  0
    8.2105    5.8349    0.0000 C   0  0
    7.4827    6.2523    0.0000 C   0  0
    6.7549    5.8349    0.0000 C   0  0
    6.0271    6.2523    0.0000 C   0  0
    5.2992    5.8349    0.0000 C   0  0
   14.4618    7.3903    0.0000 C   0  0
   13.7340    6.9744    0.0000 C   0  0
   13.0061    7.3903    0.0000 C   0  0
   12.2783    6.9744    0.0000 C   0  0
   11.5505    7.3903    0.0000 C   0  0
   10.8227    6.9744    0.0000 C   0  0
   10.0948    7.3903    0.0000 C   0  0
    9.3670    6.9744    0.0000 C   0  0
    8.6392    7.3903    0.0000 C   0  0
    7.9113    6.9744    0.0000 C   0  0
    7.1835    7.3903    0.0000 C   0  0
    6.4557    6.9744    0.0000 C   0  0
    5.7278    7.3903    0.0000 C   0  0
    5.0000    6.9744    0.0000 C   0  0
   18.6630   10.0650    0.0000 C   0  0
   17.9352    9.6481    0.0000 C   0  0
   17.2074   10.0650    0.0000 C   0  0
   16.4795   10.0650    0.0000 C   0  0
   15.7517    9.6481    0.0000 C   0  0
   15.0239   10.0650    0.0000 C   0  0
   14.2960   10.0650    0.0000 C   0  0
   13.5682    9.6481    0.0000 C   0  0
   12.8404   10.0650    0.0000 C   0  0
   12.1125   10.0650    0.0000 C   0  0
   11.3847    9.6481    0.0000 C   0  0
   10.6569   10.0650    0.0000 C   0  0
    9.9290   10.0650    0.0000 C   0  0
    9.2012    9.6481    0.0000 C   0  0
    8.4734   10.0650    0.0000 C   0  0
    7.7455   10.0650    0.0000 C   0  0
    7.0177    9.6481    0.0000 C   0  0
    6.2899   10.0650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010318

> <Synonyms>
LMGL03010318

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010318

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23082

> <Molecular_Formula>
C56H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.70504

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.8004    7.3903    0.0000 C   0  0
   18.0780    6.9744    0.0000 C   0  0  1  0  0  0
   17.3560    7.3903    0.0000 C   0  0
   16.6336    6.9744    0.0000 O   0  0
   15.9116    7.3903    0.0000 C   0  0
   15.9116    8.2250    0.0000 O   0  0
   17.6606    6.2523    0.0000 O   0  0
   16.9385    5.8349    0.0000 C   0  0
   16.9385    5.0000    0.0000 O   0  0
   16.2164    6.2523    0.0000 C   0  0
   15.1894    6.9744    0.0000 C   0  0
   18.8004    8.2242    0.0000 O   0  0
   19.3900    8.8140    0.0000 C   0  0
   19.3900    9.6479    0.0000 C   0  0
   20.1123    8.3969    0.0000 O   0  0
   15.4887    5.8349    0.0000 C   0  0
   14.7609    6.2523    0.0000 C   0  0
   14.0331    5.8349    0.0000 C   0  0
   13.3052    6.2523    0.0000 C   0  0
   12.5774    5.8349    0.0000 C   0  0
   11.8496    6.2523    0.0000 C   0  0
   11.1218    5.8349    0.0000 C   0  0
   10.3940    5.8349    0.0000 C   0  0
    9.6661    6.2523    0.0000 C   0  0
    8.9383    5.8349    0.0000 C   0  0
    8.2105    6.2523    0.0000 C   0  0
    7.4827    5.8349    0.0000 C   0  0
    6.7549    6.2523    0.0000 C   0  0
    6.0270    5.8349    0.0000 C   0  0
    5.2992    6.2523    0.0000 C   0  0
   14.4617    7.3903    0.0000 C   0  0
   13.7339    6.9744    0.0000 C   0  0
   13.0060    7.3903    0.0000 C   0  0
   12.2782    6.9744    0.0000 C   0  0
   11.5504    7.3903    0.0000 C   0  0
   10.8226    6.9744    0.0000 C   0  0
   10.0947    7.3903    0.0000 C   0  0
    9.3669    7.3903    0.0000 C   0  0
    8.6391    6.9744    0.0000 C   0  0
    7.9113    7.3903    0.0000 C   0  0
    7.1835    6.9744    0.0000 C   0  0
    6.4556    7.3903    0.0000 C   0  0
    5.7278    6.9744    0.0000 C   0  0
    5.0000    7.3903    0.0000 C   0  0
   18.6628   10.0649    0.0000 C   0  0
   17.9350    9.6480    0.0000 C   0  0
   17.2072   10.0649    0.0000 C   0  0
   16.4794   10.0649    0.0000 C   0  0
   15.7515    9.6480    0.0000 C   0  0
   15.0237   10.0649    0.0000 C   0  0
   14.2959   10.0649    0.0000 C   0  0
   13.5681    9.6480    0.0000 C   0  0
   12.8403   10.0649    0.0000 C   0  0
   12.1124   10.0649    0.0000 C   0  0
   11.3846    9.6480    0.0000 C   0  0
   10.6568   10.0649    0.0000 C   0  0
    9.9290   10.0649    0.0000 C   0  0
    9.2011    9.6480    0.0000 C   0  0
    8.4733   10.0649    0.0000 C   0  0
    7.7455   10.0649    0.0000 C   0  0
    7.0177    9.6480    0.0000 C   0  0
    6.2899   10.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010319

> <Synonyms>
LMGL03010319

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010319

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23083

> <Molecular_Formula>
C56H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4629    7.3795    0.0000 C   0  0
   18.7437    6.9655    0.0000 C   0  0  1  0  0  0
   18.0249    7.3795    0.0000 C   0  0
   17.3058    6.9655    0.0000 O   0  0
   16.5870    7.3795    0.0000 C   0  0
   16.5870    8.2104    0.0000 O   0  0
   18.3282    6.2466    0.0000 O   0  0
   17.6093    5.8311    0.0000 C   0  0
   17.6093    5.0000    0.0000 O   0  0
   16.8905    6.2466    0.0000 C   0  0
   15.8681    6.9655    0.0000 C   0  0
   19.4629    8.2097    0.0000 O   0  0
   20.0498    8.7968    0.0000 C   0  0
   20.0498    9.6270    0.0000 C   0  0
   20.7689    8.3816    0.0000 O   0  0
   16.1661    5.8311    0.0000 C   0  0
   15.4415    6.2466    0.0000 C   0  0
   14.7170    5.8311    0.0000 C   0  0
   13.9924    6.2466    0.0000 C   0  0
   13.2679    5.8311    0.0000 C   0  0
   12.5433    6.2466    0.0000 C   0  0
   11.8188    5.8311    0.0000 C   0  0
   11.0942    6.2466    0.0000 C   0  0
   10.3697    5.8311    0.0000 C   0  0
    9.6452    6.2466    0.0000 C   0  0
    8.9206    5.8311    0.0000 C   0  0
    8.1961    6.2466    0.0000 C   0  0
    7.4715    5.8311    0.0000 C   0  0
    6.7470    6.2466    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
   15.1437    7.3795    0.0000 C   0  0
   14.4191    6.9655    0.0000 C   0  0
   13.6946    7.3795    0.0000 C   0  0
   12.9700    6.9655    0.0000 C   0  0
   12.2455    7.3795    0.0000 C   0  0
   11.5209    6.9655    0.0000 C   0  0
   10.7964    7.3795    0.0000 C   0  0
   10.0718    6.9655    0.0000 C   0  0
    9.3473    7.3795    0.0000 C   0  0
    8.6227    6.9655    0.0000 C   0  0
    7.8982    7.3795    0.0000 C   0  0
    7.1736    6.9655    0.0000 C   0  0
    6.4491    7.3795    0.0000 C   0  0
    5.7245    6.9655    0.0000 C   0  0
    5.0000    7.3795    0.0000 C   0  0
   19.3259   10.0421    0.0000 C   0  0
   18.6014    9.6271    0.0000 C   0  0
   17.8768   10.0421    0.0000 C   0  0
   17.1523   10.0421    0.0000 C   0  0
   16.4277    9.6271    0.0000 C   0  0
   15.7032   10.0421    0.0000 C   0  0
   14.9786   10.0421    0.0000 C   0  0
   14.2541    9.6271    0.0000 C   0  0
   13.5295   10.0421    0.0000 C   0  0
   12.8050   10.0421    0.0000 C   0  0
   12.0804    9.6271    0.0000 C   0  0
   11.3559   10.0421    0.0000 C   0  0
   10.6313   10.0421    0.0000 C   0  0
    9.9068    9.6271    0.0000 C   0  0
    9.1822   10.0421    0.0000 C   0  0
    8.4577   10.0421    0.0000 C   0  0
    7.7332    9.6271    0.0000 C   0  0
    7.0086   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010320

> <Synonyms>
LMGL03010320

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010320

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23084

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.6225    7.3595    0.0000 C   0  0
   17.9094    6.9490    0.0000 C   0  0  1  0  0  0
   17.1967    7.3595    0.0000 C   0  0
   16.4836    6.9490    0.0000 O   0  0
   15.7709    7.3595    0.0000 C   0  0
   15.7709    8.1834    0.0000 O   0  0
   17.4974    6.2361    0.0000 O   0  0
   16.7846    5.8241    0.0000 C   0  0
   16.7846    5.0000    0.0000 O   0  0
   16.0718    6.2361    0.0000 C   0  0
   15.0580    6.9490    0.0000 C   0  0
   18.6225    8.1827    0.0000 O   0  0
   19.2045    8.7648    0.0000 C   0  0
   19.2045    9.5880    0.0000 C   0  0
   19.9175    8.3531    0.0000 O   0  0
   15.3535    5.8241    0.0000 C   0  0
   14.6350    6.2361    0.0000 C   0  0
   13.9166    5.8241    0.0000 C   0  0
   13.1982    6.2361    0.0000 C   0  0
   12.4797    5.8241    0.0000 C   0  0
   11.7613    6.2361    0.0000 C   0  0
   11.0429    5.8241    0.0000 C   0  0
   10.3244    5.8241    0.0000 C   0  0
    9.6060    6.2361    0.0000 C   0  0
    8.8875    5.8241    0.0000 C   0  0
    8.1691    6.2361    0.0000 C   0  0
    7.4507    5.8241    0.0000 C   0  0
    6.7322    6.2361    0.0000 C   0  0
    6.0138    5.8241    0.0000 C   0  0
    5.2954    6.2361    0.0000 C   0  0
   14.3397    7.3595    0.0000 C   0  0
   13.6212    6.9490    0.0000 C   0  0
   12.9028    7.3595    0.0000 C   0  0
   12.1844    6.9490    0.0000 C   0  0
   11.4659    7.3595    0.0000 C   0  0
   10.7475    6.9490    0.0000 C   0  0
   10.0291    7.3595    0.0000 C   0  0
    9.3106    6.9490    0.0000 C   0  0
    8.5922    7.3595    0.0000 C   0  0
    7.8737    6.9490    0.0000 C   0  0
    7.1553    7.3595    0.0000 C   0  0
    6.4369    6.9490    0.0000 C   0  0
    5.7184    7.3595    0.0000 C   0  0
    5.0000    6.9490    0.0000 C   0  0
   18.4867    9.9996    0.0000 C   0  0
   17.7682    9.5881    0.0000 C   0  0
   17.0498    9.9996    0.0000 C   0  0
   16.3314    9.5881    0.0000 C   0  0
   15.6129    9.9996    0.0000 C   0  0
   14.8945    9.5881    0.0000 C   0  0
   14.1760    9.9996    0.0000 C   0  0
   13.4576    9.5881    0.0000 C   0  0
   12.7392    9.9996    0.0000 C   0  0
   12.0207    9.5881    0.0000 C   0  0
   11.3023    9.9996    0.0000 C   0  0
   10.5839    9.5881    0.0000 C   0  0
    9.8654    9.9996    0.0000 C   0  0
    9.1470    9.5881    0.0000 C   0  0
    8.4285    9.9996    0.0000 C   0  0
    7.7101    9.5881    0.0000 C   0  0
    6.9917    9.9996    0.0000 C   0  0
    6.2732    9.5881    0.0000 C   0  0
    5.5548    9.9996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010321

> <Synonyms>
LMGL03010321

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010321

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23085

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.6223    7.3594    0.0000 C   0  0
   17.9092    6.9489    0.0000 C   0  0  1  0  0  0
   17.1965    7.3594    0.0000 C   0  0
   16.4835    6.9489    0.0000 O   0  0
   15.7707    7.3594    0.0000 C   0  0
   15.7707    8.1833    0.0000 O   0  0
   17.4972    6.2361    0.0000 O   0  0
   16.7844    5.8241    0.0000 C   0  0
   16.7844    5.0000    0.0000 O   0  0
   16.0717    6.2361    0.0000 C   0  0
   15.0579    6.9489    0.0000 C   0  0
   18.6223    8.1826    0.0000 O   0  0
   19.2043    8.7648    0.0000 C   0  0
   19.2043    9.5880    0.0000 C   0  0
   19.9172    8.3531    0.0000 O   0  0
   15.3533    5.8241    0.0000 C   0  0
   14.6349    6.2361    0.0000 C   0  0
   13.9165    5.8241    0.0000 C   0  0
   13.1980    6.2361    0.0000 C   0  0
   12.4796    5.8241    0.0000 C   0  0
   11.7612    6.2361    0.0000 C   0  0
   11.0428    5.8241    0.0000 C   0  0
   10.3243    6.2361    0.0000 C   0  0
    9.6059    5.8241    0.0000 C   0  0
    8.8875    6.2361    0.0000 C   0  0
    8.1691    5.8241    0.0000 C   0  0
    7.4506    6.2361    0.0000 C   0  0
    6.7322    5.8241    0.0000 C   0  0
    6.0138    6.2361    0.0000 C   0  0
    5.2954    5.8241    0.0000 C   0  0
   14.3396    7.3594    0.0000 C   0  0
   13.6211    6.9489    0.0000 C   0  0
   12.9027    7.3594    0.0000 C   0  0
   12.1843    6.9489    0.0000 C   0  0
   11.4658    7.3594    0.0000 C   0  0
   10.7474    6.9489    0.0000 C   0  0
   10.0290    7.3594    0.0000 C   0  0
    9.3106    7.3594    0.0000 C   0  0
    8.5921    6.9489    0.0000 C   0  0
    7.8737    7.3594    0.0000 C   0  0
    7.1553    6.9489    0.0000 C   0  0
    6.4369    7.3594    0.0000 C   0  0
    5.7184    6.9489    0.0000 C   0  0
    5.0000    7.3594    0.0000 C   0  0
   18.4865    9.9996    0.0000 C   0  0
   17.7680    9.5881    0.0000 C   0  0
   17.0496    9.9996    0.0000 C   0  0
   16.3312    9.5881    0.0000 C   0  0
   15.6128    9.9996    0.0000 C   0  0
   14.8943    9.5881    0.0000 C   0  0
   14.1759    9.9996    0.0000 C   0  0
   13.4575    9.5881    0.0000 C   0  0
   12.7391    9.9996    0.0000 C   0  0
   12.0206    9.5881    0.0000 C   0  0
   11.3022    9.9996    0.0000 C   0  0
   10.5838    9.5881    0.0000 C   0  0
    9.8653    9.9996    0.0000 C   0  0
    9.1469    9.5881    0.0000 C   0  0
    8.4285    9.9996    0.0000 C   0  0
    7.7101    9.5881    0.0000 C   0  0
    6.9916    9.9996    0.0000 C   0  0
    6.2732    9.5881    0.0000 C   0  0
    5.5548    9.9996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010322

> <Synonyms>
LMGL03010322

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010322

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23086

> <Molecular_Formula>
C57H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.7568    7.3544    0.0000 C   0  0
   18.0452    6.9448    0.0000 C   0  0  1  0  0  0
   17.3340    7.3544    0.0000 C   0  0
   16.6225    6.9448    0.0000 O   0  0
   15.9112    7.3544    0.0000 C   0  0
   15.9112    8.1766    0.0000 O   0  0
   17.6341    6.2335    0.0000 O   0  0
   16.9228    5.8224    0.0000 C   0  0
   16.9228    5.0000    0.0000 O   0  0
   16.2115    6.2335    0.0000 C   0  0
   15.1999    6.9448    0.0000 C   0  0
   18.7568    8.1759    0.0000 O   0  0
   19.3375    8.7568    0.0000 C   0  0
   19.3375    9.5782    0.0000 C   0  0
   20.0490    8.3460    0.0000 O   0  0
   15.4947    5.8224    0.0000 C   0  0
   14.7778    6.2335    0.0000 C   0  0
   14.0609    5.8224    0.0000 C   0  0
   13.3440    6.2335    0.0000 C   0  0
   12.6271    5.8224    0.0000 C   0  0
   11.9102    6.2335    0.0000 C   0  0
   11.1933    5.8224    0.0000 C   0  0
   10.4764    6.2335    0.0000 C   0  0
    9.7595    5.8224    0.0000 C   0  0
    9.0426    6.2335    0.0000 C   0  0
    8.3257    5.8224    0.0000 C   0  0
    7.6087    6.2335    0.0000 C   0  0
    6.8918    5.8224    0.0000 C   0  0
    6.1749    6.2335    0.0000 C   0  0
    5.4580    5.8224    0.0000 C   0  0
   14.4831    7.3544    0.0000 C   0  0
   13.7662    6.9448    0.0000 C   0  0
   13.0493    7.3544    0.0000 C   0  0
   12.3324    6.9448    0.0000 C   0  0
   11.6155    7.3544    0.0000 C   0  0
   10.8986    6.9448    0.0000 C   0  0
   10.1816    7.3544    0.0000 C   0  0
    9.4647    6.9448    0.0000 C   0  0
    8.7478    7.3544    0.0000 C   0  0
    8.0309    6.9448    0.0000 C   0  0
    7.3140    7.3544    0.0000 C   0  0
    6.5971    6.9448    0.0000 C   0  0
    5.8802    7.3544    0.0000 C   0  0
    5.1633    6.9448    0.0000 C   0  0
   18.6212    9.9890    0.0000 C   0  0
   17.9043    9.5783    0.0000 C   0  0
   17.1874    9.9890    0.0000 C   0  0
   16.4705    9.5783    0.0000 C   0  0
   15.7536    9.9890    0.0000 C   0  0
   15.0367    9.5783    0.0000 C   0  0
   14.3198    9.9890    0.0000 C   0  0
   13.6029    9.5783    0.0000 C   0  0
   12.8860    9.9890    0.0000 C   0  0
   12.1691    9.5783    0.0000 C   0  0
   11.4522    9.9890    0.0000 C   0  0
   10.7353    9.5783    0.0000 C   0  0
   10.0183    9.9890    0.0000 C   0  0
    9.3014    9.5783    0.0000 C   0  0
    8.5845    9.9890    0.0000 C   0  0
    7.8676    9.5783    0.0000 C   0  0
    7.1507    9.9890    0.0000 C   0  0
    6.4338    9.5783    0.0000 C   0  0
    5.7169    9.9890    0.0000 C   0  0
    5.0000    9.5783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010323

> <Synonyms>
LMGL03010323

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010323

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23087

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8152    7.3644    0.0000 C   0  0
   18.1006    6.9531    0.0000 C   0  0  1  0  0  0
   17.3864    7.3644    0.0000 C   0  0
   16.6718    6.9531    0.0000 O   0  0
   15.9575    7.3644    0.0000 C   0  0
   15.9575    8.1901    0.0000 O   0  0
   17.6877    6.2387    0.0000 O   0  0
   16.9734    5.8258    0.0000 C   0  0
   16.9734    5.0000    0.0000 O   0  0
   16.2591    6.2387    0.0000 C   0  0
   15.2432    6.9531    0.0000 C   0  0
   18.8152    8.1894    0.0000 O   0  0
   19.3984    8.7727    0.0000 C   0  0
   19.3984    9.5977    0.0000 C   0  0
   20.1129    8.3602    0.0000 O   0  0
   15.5393    5.8258    0.0000 C   0  0
   14.8193    6.2387    0.0000 C   0  0
   14.0994    5.8258    0.0000 C   0  0
   13.3794    6.2387    0.0000 C   0  0
   12.6595    5.8258    0.0000 C   0  0
   11.9395    6.2387    0.0000 C   0  0
   11.2196    5.8258    0.0000 C   0  0
   10.4996    5.8258    0.0000 C   0  0
    9.7797    6.2387    0.0000 C   0  0
    9.0597    5.8258    0.0000 C   0  0
    8.3398    6.2387    0.0000 C   0  0
    7.6198    5.8258    0.0000 C   0  0
    6.8999    6.2387    0.0000 C   0  0
    6.1799    5.8258    0.0000 C   0  0
   14.5233    7.3644    0.0000 C   0  0
   13.8034    6.9531    0.0000 C   0  0
   13.0834    7.3644    0.0000 C   0  0
   12.3635    6.9531    0.0000 C   0  0
   11.6435    7.3644    0.0000 C   0  0
   10.9236    6.9531    0.0000 C   0  0
   10.2036    7.3644    0.0000 C   0  0
    9.4837    7.3644    0.0000 C   0  0
    8.7637    6.9531    0.0000 C   0  0
    8.0438    7.3644    0.0000 C   0  0
    7.3238    6.9531    0.0000 C   0  0
    6.6039    7.3644    0.0000 C   0  0
    5.8839    6.9531    0.0000 C   0  0
    5.1640    7.3644    0.0000 C   0  0
   18.6791   10.0102    0.0000 C   0  0
   17.9591    9.5978    0.0000 C   0  0
   17.2392   10.0102    0.0000 C   0  0
   16.5192    9.5978    0.0000 C   0  0
   15.7993   10.0102    0.0000 C   0  0
   15.0793    9.5978    0.0000 C   0  0
   14.3594   10.0102    0.0000 C   0  0
   13.6394    9.5978    0.0000 C   0  0
   12.9195   10.0102    0.0000 C   0  0
   12.1995    9.5978    0.0000 C   0  0
   11.4796   10.0102    0.0000 C   0  0
   10.7596    9.5978    0.0000 C   0  0
   10.0397   10.0102    0.0000 C   0  0
    9.3197    9.5978    0.0000 C   0  0
    8.5998   10.0102    0.0000 C   0  0
    7.8798    9.5978    0.0000 C   0  0
    7.1599   10.0102    0.0000 C   0  0
    6.4399    9.5978    0.0000 C   0  0
    5.7200   10.0102    0.0000 C   0  0
    5.0000    9.5978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010324

> <Synonyms>
LMGL03010324

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010324

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23088

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8153    7.3645    0.0000 C   0  0
   18.1007    6.9531    0.0000 C   0  0  1  0  0  0
   17.3865    7.3645    0.0000 C   0  0
   16.6719    6.9531    0.0000 O   0  0
   15.9577    7.3645    0.0000 C   0  0
   15.9577    8.1901    0.0000 O   0  0
   17.6879    6.2387    0.0000 O   0  0
   16.9735    5.8259    0.0000 C   0  0
   16.9735    5.0000    0.0000 O   0  0
   16.2592    6.2387    0.0000 C   0  0
   15.2433    6.9531    0.0000 C   0  0
   18.8153    8.1894    0.0000 O   0  0
   19.3986    8.7728    0.0000 C   0  0
   19.3986    9.5977    0.0000 C   0  0
   20.1130    8.3602    0.0000 O   0  0
   15.5394    5.8259    0.0000 C   0  0
   14.8194    6.2387    0.0000 C   0  0
   14.0995    5.8259    0.0000 C   0  0
   13.3795    6.2387    0.0000 C   0  0
   12.6595    5.8259    0.0000 C   0  0
   11.9396    6.2387    0.0000 C   0  0
   11.2196    5.8259    0.0000 C   0  0
   10.4997    5.8259    0.0000 C   0  0
    9.7797    6.2387    0.0000 C   0  0
    9.0598    5.8259    0.0000 C   0  0
    8.3398    6.2387    0.0000 C   0  0
    7.6198    5.8259    0.0000 C   0  0
    6.8999    6.2387    0.0000 C   0  0
    6.1799    5.8259    0.0000 C   0  0
   14.5234    7.3645    0.0000 C   0  0
   13.8035    6.9531    0.0000 C   0  0
   13.0835    7.3645    0.0000 C   0  0
   12.3636    6.9531    0.0000 C   0  0
   11.6436    7.3645    0.0000 C   0  0
   10.9237    6.9531    0.0000 C   0  0
   10.2037    7.3645    0.0000 C   0  0
    9.4837    6.9531    0.0000 C   0  0
    8.7638    7.3645    0.0000 C   0  0
    8.0438    6.9531    0.0000 C   0  0
    7.3239    7.3645    0.0000 C   0  0
    6.6039    6.9531    0.0000 C   0  0
    5.8839    7.3645    0.0000 C   0  0
    5.1640    6.9531    0.0000 C   0  0
   18.6792   10.0102    0.0000 C   0  0
   17.9592    9.5978    0.0000 C   0  0
   17.2393   10.0102    0.0000 C   0  0
   16.5193    9.5978    0.0000 C   0  0
   15.7994   10.0102    0.0000 C   0  0
   15.0794    9.5978    0.0000 C   0  0
   14.3594   10.0102    0.0000 C   0  0
   13.6395    9.5978    0.0000 C   0  0
   12.9195   10.0102    0.0000 C   0  0
   12.1996    9.5978    0.0000 C   0  0
   11.4796   10.0102    0.0000 C   0  0
   10.7597   10.0102    0.0000 C   0  0
   10.0397    9.5978    0.0000 C   0  0
    9.3197   10.0102    0.0000 C   0  0
    8.5998    9.5978    0.0000 C   0  0
    7.8798   10.0102    0.0000 C   0  0
    7.1599    9.5978    0.0000 C   0  0
    6.4399   10.0102    0.0000 C   0  0
    5.7200    9.5978    0.0000 C   0  0
    5.0000   10.0102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010325

> <Synonyms>
LMGL03010325

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010325

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23089

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8444    7.3695    0.0000 C   0  0
   18.1284    6.9572    0.0000 C   0  0  1  0  0  0
   17.4126    7.3695    0.0000 C   0  0
   16.6966    6.9572    0.0000 O   0  0
   15.9808    7.3695    0.0000 C   0  0
   15.9808    8.1968    0.0000 O   0  0
   17.7146    6.2413    0.0000 O   0  0
   16.9988    5.8276    0.0000 C   0  0
   16.9988    5.0000    0.0000 O   0  0
   16.2830    6.2413    0.0000 C   0  0
   15.2649    6.9572    0.0000 C   0  0
   18.8444    8.1961    0.0000 O   0  0
   19.4289    8.7807    0.0000 C   0  0
   19.4289    9.6074    0.0000 C   0  0
   20.1449    8.3673    0.0000 O   0  0
   15.5616    5.8276    0.0000 C   0  0
   14.8401    6.2413    0.0000 C   0  0
   14.1187    5.8276    0.0000 C   0  0
   13.3972    6.2413    0.0000 C   0  0
   12.6757    5.8276    0.0000 C   0  0
   11.9542    6.2413    0.0000 C   0  0
   11.2328    5.8276    0.0000 C   0  0
   10.5113    6.2413    0.0000 C   0  0
    9.7898    5.8276    0.0000 C   0  0
    9.0683    6.2413    0.0000 C   0  0
    8.3469    5.8276    0.0000 C   0  0
    7.6254    6.2413    0.0000 C   0  0
    6.9039    5.8276    0.0000 C   0  0
    6.1824    6.2413    0.0000 C   0  0
   14.5435    7.3695    0.0000 C   0  0
   13.8221    6.9572    0.0000 C   0  0
   13.1006    7.3695    0.0000 C   0  0
   12.3791    6.9572    0.0000 C   0  0
   11.6576    7.3695    0.0000 C   0  0
   10.9362    6.9572    0.0000 C   0  0
   10.2147    7.3695    0.0000 C   0  0
    9.4932    6.9572    0.0000 C   0  0
    8.7717    7.3695    0.0000 C   0  0
    8.0502    6.9572    0.0000 C   0  0
    7.3288    7.3695    0.0000 C   0  0
    6.6073    6.9572    0.0000 C   0  0
    5.8858    7.3695    0.0000 C   0  0
    5.1643    6.9572    0.0000 C   0  0
   18.7081   10.0208    0.0000 C   0  0
   17.9866    9.6075    0.0000 C   0  0
   17.2651   10.0208    0.0000 C   0  0
   16.5436    9.6075    0.0000 C   0  0
   15.8222   10.0208    0.0000 C   0  0
   15.1007    9.6075    0.0000 C   0  0
   14.3792   10.0208    0.0000 C   0  0
   13.6577    9.6075    0.0000 C   0  0
   12.9363    9.6075    0.0000 C   0  0
   12.2148   10.0208    0.0000 C   0  0
   11.4933    9.6075    0.0000 C   0  0
   10.7718    9.6075    0.0000 C   0  0
   10.0503   10.0208    0.0000 C   0  0
    9.3289    9.6075    0.0000 C   0  0
    8.6074    9.6075    0.0000 C   0  0
    7.8859   10.0208    0.0000 C   0  0
    7.1644    9.6075    0.0000 C   0  0
    6.4430   10.0208    0.0000 C   0  0
    5.7215    9.6075    0.0000 C   0  0
    5.0000   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010326

> <Synonyms>
LMGL03010326

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010326

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
23090

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.5599    7.3955    0.0000 C   0  0
   18.8359    6.9787    0.0000 C   0  0  1  0  0  0
   18.1123    7.3955    0.0000 C   0  0
   17.3884    6.9787    0.0000 O   0  0
   16.6647    7.3955    0.0000 C   0  0
   16.6647    8.2320    0.0000 O   0  0
   18.4176    6.2550    0.0000 O   0  0
   17.6939    5.8367    0.0000 C   0  0
   17.6939    5.0000    0.0000 O   0  0
   16.9703    6.2550    0.0000 C   0  0
   15.9410    6.9787    0.0000 C   0  0
   19.5599    8.2313    0.0000 O   0  0
   20.1508    8.8223    0.0000 C   0  0
   20.1508    9.6581    0.0000 C   0  0
   20.8746    8.4043    0.0000 O   0  0
   16.2410    5.8367    0.0000 C   0  0
   15.5116    6.2550    0.0000 C   0  0
   14.7822    5.8367    0.0000 C   0  0
   14.0527    6.2550    0.0000 C   0  0
   13.3233    5.8367    0.0000 C   0  0
   12.5939    6.2550    0.0000 C   0  0
   11.8645    5.8367    0.0000 C   0  0
   11.1351    5.8367    0.0000 C   0  0
   10.4057    6.2550    0.0000 C   0  0
    9.6763    5.8367    0.0000 C   0  0
    8.9469    5.8367    0.0000 C   0  0
    8.2175    6.2550    0.0000 C   0  0
    7.4881    5.8367    0.0000 C   0  0
    6.7587    5.8367    0.0000 C   0  0
    6.0293    6.2550    0.0000 C   0  0
    5.2999    5.8367    0.0000 C   0  0
   15.2117    7.3955    0.0000 C   0  0
   14.4823    6.9787    0.0000 C   0  0
   13.7529    7.3955    0.0000 C   0  0
   13.0235    6.9787    0.0000 C   0  0
   12.2941    7.3955    0.0000 C   0  0
   11.5647    6.9787    0.0000 C   0  0
   10.8353    7.3955    0.0000 C   0  0
   10.1058    7.3955    0.0000 C   0  0
    9.3764    6.9787    0.0000 C   0  0
    8.6470    7.3955    0.0000 C   0  0
    7.9176    7.3955    0.0000 C   0  0
    7.1882    6.9787    0.0000 C   0  0
    6.4588    7.3955    0.0000 C   0  0
    5.7294    6.9787    0.0000 C   0  0
    5.0000    7.3955    0.0000 C   0  0
   19.4220   10.0760    0.0000 C   0  0
   18.6926    9.6582    0.0000 C   0  0
   17.9632   10.0760    0.0000 C   0  0
   17.2338    9.6582    0.0000 C   0  0
   16.5044   10.0760    0.0000 C   0  0
   15.7750    9.6582    0.0000 C   0  0
   15.0455   10.0760    0.0000 C   0  0
   14.3161   10.0760    0.0000 C   0  0
   13.5867    9.6582    0.0000 C   0  0
   12.8573   10.0760    0.0000 C   0  0
   12.1279   10.0760    0.0000 C   0  0
   11.3985    9.6582    0.0000 C   0  0
   10.6691   10.0760    0.0000 C   0  0
    9.9397   10.0760    0.0000 C   0  0
    9.2103    9.6582    0.0000 C   0  0
    8.4809   10.0760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010328

> <Synonyms>
LMGL03010328

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010328

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23091

> <Molecular_Formula>
C56H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.68939

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.1876    7.3796    0.0000 C   0  0
   19.4685    6.9656    0.0000 C   0  0  1  0  0  0
   18.7497    7.3796    0.0000 C   0  0
   18.0306    6.9656    0.0000 O   0  0
   17.3117    7.3796    0.0000 C   0  0
   17.3117    8.2105    0.0000 O   0  0
   19.0530    6.2466    0.0000 O   0  0
   18.3341    5.8311    0.0000 C   0  0
   18.3341    5.0000    0.0000 O   0  0
   17.6152    6.2466    0.0000 C   0  0
   16.5928    6.9656    0.0000 C   0  0
   20.1876    8.2098    0.0000 O   0  0
   20.7746    8.7969    0.0000 C   0  0
   20.7746    9.6271    0.0000 C   0  0
   21.4936    8.3817    0.0000 O   0  0
   16.8908    5.8311    0.0000 C   0  0
   16.1662    6.2466    0.0000 C   0  0
   15.4417    5.8311    0.0000 C   0  0
   14.7171    6.2466    0.0000 C   0  0
   13.9926    5.8311    0.0000 C   0  0
   13.2680    6.2466    0.0000 C   0  0
   12.5434    5.8311    0.0000 C   0  0
   11.8189    5.8311    0.0000 C   0  0
   11.0943    6.2466    0.0000 C   0  0
   10.3698    5.8311    0.0000 C   0  0
    9.6452    5.8311    0.0000 C   0  0
    8.9207    6.2466    0.0000 C   0  0
    8.1961    5.8311    0.0000 C   0  0
    7.4715    6.2466    0.0000 C   0  0
    6.7470    5.8311    0.0000 C   0  0
    6.0224    6.2466    0.0000 C   0  0
   15.8684    7.3796    0.0000 C   0  0
   15.1438    6.9656    0.0000 C   0  0
   14.4192    7.3796    0.0000 C   0  0
   13.6947    6.9656    0.0000 C   0  0
   12.9701    7.3796    0.0000 C   0  0
   12.2456    6.9656    0.0000 C   0  0
   11.5210    7.3796    0.0000 C   0  0
   10.7965    6.9656    0.0000 C   0  0
   10.0719    7.3796    0.0000 C   0  0
    9.3473    6.9656    0.0000 C   0  0
    8.6228    7.3796    0.0000 C   0  0
    7.8982    6.9656    0.0000 C   0  0
    7.1737    7.3796    0.0000 C   0  0
    6.4491    6.9656    0.0000 C   0  0
    5.7246    7.3796    0.0000 C   0  0
    5.0000    6.9656    0.0000 C   0  0
   20.0507   10.0422    0.0000 C   0  0
   19.3261    9.6272    0.0000 C   0  0
   18.6015   10.0422    0.0000 C   0  0
   17.8770    9.6272    0.0000 C   0  0
   17.1524   10.0422    0.0000 C   0  0
   16.4279    9.6272    0.0000 C   0  0
   15.7033   10.0422    0.0000 C   0  0
   14.9788   10.0422    0.0000 C   0  0
   14.2542    9.6272    0.0000 C   0  0
   13.5296   10.0422    0.0000 C   0  0
   12.8051   10.0422    0.0000 C   0  0
   12.0805    9.6272    0.0000 C   0  0
   11.3560   10.0422    0.0000 C   0  0
   10.6314   10.0422    0.0000 C   0  0
    9.9069    9.6272    0.0000 C   0  0
    9.1823   10.0422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010329

> <Synonyms>
LMGL03010329

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010329

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23092

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7325    7.3544    0.0000 C   0  0
   19.0210    6.9448    0.0000 C   0  0  1  0  0  0
   18.3098    7.3544    0.0000 C   0  0
   17.5982    6.9448    0.0000 O   0  0
   16.8870    7.3544    0.0000 C   0  0
   16.8870    8.1766    0.0000 O   0  0
   18.6099    6.2335    0.0000 O   0  0
   17.8986    5.8224    0.0000 C   0  0
   17.8986    5.0000    0.0000 O   0  0
   17.1873    6.2335    0.0000 C   0  0
   16.1757    6.9448    0.0000 C   0  0
   19.7325    8.1759    0.0000 O   0  0
   20.3133    8.7568    0.0000 C   0  0
   20.3133    9.5782    0.0000 C   0  0
   21.0248    8.3460    0.0000 O   0  0
   16.4705    5.8224    0.0000 C   0  0
   15.7536    6.2335    0.0000 C   0  0
   15.0367    5.8224    0.0000 C   0  0
   14.3198    6.2335    0.0000 C   0  0
   13.6029    5.8224    0.0000 C   0  0
   12.8860    6.2335    0.0000 C   0  0
   12.1691    5.8224    0.0000 C   0  0
   11.4522    6.2335    0.0000 C   0  0
   10.7353    5.8224    0.0000 C   0  0
   10.0183    6.2335    0.0000 C   0  0
    9.3014    5.8224    0.0000 C   0  0
    8.5845    6.2335    0.0000 C   0  0
    7.8676    5.8224    0.0000 C   0  0
    7.1507    6.2335    0.0000 C   0  0
    6.4338    5.8224    0.0000 C   0  0
    5.7169    6.2335    0.0000 C   0  0
    5.0000    5.8224    0.0000 C   0  0
   15.4589    7.3544    0.0000 C   0  0
   14.7420    6.9448    0.0000 C   0  0
   14.0251    7.3544    0.0000 C   0  0
   13.3082    6.9448    0.0000 C   0  0
   12.5912    7.3544    0.0000 C   0  0
   11.8743    6.9448    0.0000 C   0  0
   11.1574    7.3544    0.0000 C   0  0
   10.4405    6.9448    0.0000 C   0  0
    9.7236    7.3544    0.0000 C   0  0
    9.0067    6.9448    0.0000 C   0  0
    8.2898    7.3544    0.0000 C   0  0
    7.5729    6.9448    0.0000 C   0  0
    6.8560    7.3544    0.0000 C   0  0
    6.1391    6.9448    0.0000 C   0  0
    5.4222    7.3544    0.0000 C   0  0
   19.5970    9.9890    0.0000 C   0  0
   18.8801    9.5783    0.0000 C   0  0
   18.1632    9.9890    0.0000 C   0  0
   17.4463    9.5783    0.0000 C   0  0
   16.7294    9.9890    0.0000 C   0  0
   16.0125    9.5783    0.0000 C   0  0
   15.2956    9.9890    0.0000 C   0  0
   14.5787    9.5783    0.0000 C   0  0
   13.8618    9.9890    0.0000 C   0  0
   13.1449    9.5783    0.0000 C   0  0
   12.4280    9.9890    0.0000 C   0  0
   11.7110    9.5783    0.0000 C   0  0
   10.9941    9.9890    0.0000 C   0  0
   10.2772    9.5783    0.0000 C   0  0
    9.5603    9.9890    0.0000 C   0  0
    8.8434    9.5783    0.0000 C   0  0
    8.1265    9.9890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010331

> <Synonyms>
LMGL03010331

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010331

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23093

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4322    7.3745    0.0000 C   0  0
   18.7146    6.9614    0.0000 C   0  0  1  0  0  0
   17.9973    7.3745    0.0000 C   0  0
   17.2797    6.9614    0.0000 O   0  0
   16.5624    7.3745    0.0000 C   0  0
   16.5624    8.2036    0.0000 O   0  0
   18.3000    6.2440    0.0000 O   0  0
   17.5826    5.8294    0.0000 C   0  0
   17.5826    5.0000    0.0000 O   0  0
   16.8653    6.2440    0.0000 C   0  0
   15.8451    6.9614    0.0000 C   0  0
   19.4322    8.2029    0.0000 O   0  0
   20.0179    8.7888    0.0000 C   0  0
   20.0179    9.6172    0.0000 C   0  0
   20.7354    8.3745    0.0000 O   0  0
   16.1424    5.8294    0.0000 C   0  0
   15.4194    6.2440    0.0000 C   0  0
   14.6964    5.8294    0.0000 C   0  0
   13.9734    6.2440    0.0000 C   0  0
   13.2504    5.8294    0.0000 C   0  0
   12.5273    6.2440    0.0000 C   0  0
   11.8043    5.8294    0.0000 C   0  0
   11.0813    5.8294    0.0000 C   0  0
   10.3583    6.2440    0.0000 C   0  0
    9.6353    5.8294    0.0000 C   0  0
    8.9123    5.8294    0.0000 C   0  0
    8.1893    6.2440    0.0000 C   0  0
    7.4663    5.8294    0.0000 C   0  0
    6.7433    5.8294    0.0000 C   0  0
    6.0202    6.2440    0.0000 C   0  0
    5.2972    5.8294    0.0000 C   0  0
   15.1221    7.3745    0.0000 C   0  0
   14.3991    6.9614    0.0000 C   0  0
   13.6761    7.3745    0.0000 C   0  0
   12.9531    6.9614    0.0000 C   0  0
   12.2301    7.3745    0.0000 C   0  0
   11.5071    6.9614    0.0000 C   0  0
   10.7841    7.3745    0.0000 C   0  0
   10.0611    7.3745    0.0000 C   0  0
    9.3381    6.9614    0.0000 C   0  0
    8.6151    7.3745    0.0000 C   0  0
    7.8920    6.9614    0.0000 C   0  0
    7.1690    7.3745    0.0000 C   0  0
    6.4460    6.9614    0.0000 C   0  0
    5.7230    7.3745    0.0000 C   0  0
    5.0000    6.9614    0.0000 C   0  0
   19.2955   10.0315    0.0000 C   0  0
   18.5725    9.6173    0.0000 C   0  0
   17.8495   10.0315    0.0000 C   0  0
   17.1265    9.6173    0.0000 C   0  0
   16.4035   10.0315    0.0000 C   0  0
   15.6805    9.6173    0.0000 C   0  0
   14.9575   10.0315    0.0000 C   0  0
   14.2345    9.6173    0.0000 C   0  0
   13.5114   10.0315    0.0000 C   0  0
   12.7884    9.6173    0.0000 C   0  0
   12.0654   10.0315    0.0000 C   0  0
   11.3424    9.6173    0.0000 C   0  0
   10.6194   10.0315    0.0000 C   0  0
    9.8964    9.6173    0.0000 C   0  0
    9.1734   10.0315    0.0000 C   0  0
    8.4504    9.6173    0.0000 C   0  0
    7.7274   10.0315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010332

> <Synonyms>
LMGL03010332

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010332

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23094

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4320    7.3745    0.0000 C   0  0
   18.7144    6.9613    0.0000 C   0  0  1  0  0  0
   17.9971    7.3745    0.0000 C   0  0
   17.2796    6.9613    0.0000 O   0  0
   16.5623    7.3745    0.0000 C   0  0
   16.5623    8.2036    0.0000 O   0  0
   18.2998    6.2440    0.0000 O   0  0
   17.5824    5.8293    0.0000 C   0  0
   17.5824    5.0000    0.0000 O   0  0
   16.8651    6.2440    0.0000 C   0  0
   15.8449    6.9613    0.0000 C   0  0
   19.4320    8.2029    0.0000 O   0  0
   20.0177    8.7887    0.0000 C   0  0
   20.0177    9.6172    0.0000 C   0  0
   20.7352    8.3744    0.0000 O   0  0
   16.1422    5.8293    0.0000 C   0  0
   15.4192    6.2440    0.0000 C   0  0
   14.6962    5.8293    0.0000 C   0  0
   13.9732    6.2440    0.0000 C   0  0
   13.2502    5.8293    0.0000 C   0  0
   12.5272    6.2440    0.0000 C   0  0
   11.8042    5.8293    0.0000 C   0  0
   11.0812    5.8293    0.0000 C   0  0
   10.3582    6.2440    0.0000 C   0  0
    9.6352    5.8293    0.0000 C   0  0
    8.9122    5.8293    0.0000 C   0  0
    8.1892    6.2440    0.0000 C   0  0
    7.4662    5.8293    0.0000 C   0  0
    6.7432    6.2440    0.0000 C   0  0
    6.0202    5.8293    0.0000 C   0  0
    5.2972    6.2440    0.0000 C   0  0
   15.1220    7.3745    0.0000 C   0  0
   14.3990    6.9613    0.0000 C   0  0
   13.6760    7.3745    0.0000 C   0  0
   12.9530    6.9613    0.0000 C   0  0
   12.2300    7.3745    0.0000 C   0  0
   11.5070    6.9613    0.0000 C   0  0
   10.7840    7.3745    0.0000 C   0  0
   10.0610    7.3745    0.0000 C   0  0
    9.3380    6.9613    0.0000 C   0  0
    8.6150    7.3745    0.0000 C   0  0
    7.8920    7.3745    0.0000 C   0  0
    7.1690    6.9613    0.0000 C   0  0
    6.4460    7.3745    0.0000 C   0  0
    5.7230    6.9613    0.0000 C   0  0
    5.0000    7.3745    0.0000 C   0  0
   19.2953   10.0314    0.0000 C   0  0
   18.5723    9.6173    0.0000 C   0  0
   17.8493   10.0314    0.0000 C   0  0
   17.1263    9.6173    0.0000 C   0  0
   16.4033   10.0314    0.0000 C   0  0
   15.6803    9.6173    0.0000 C   0  0
   14.9573   10.0314    0.0000 C   0  0
   14.2343    9.6173    0.0000 C   0  0
   13.5113   10.0314    0.0000 C   0  0
   12.7883    9.6173    0.0000 C   0  0
   12.0653   10.0314    0.0000 C   0  0
   11.3423    9.6173    0.0000 C   0  0
   10.6193   10.0314    0.0000 C   0  0
    9.8963    9.6173    0.0000 C   0  0
    9.1733   10.0314    0.0000 C   0  0
    8.4503    9.6173    0.0000 C   0  0
    7.7273   10.0314    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010333

> <Synonyms>
LMGL03010333

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010333

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23095

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.0587    7.3594    0.0000 C   0  0
   19.3457    6.9489    0.0000 C   0  0  1  0  0  0
   18.6330    7.3594    0.0000 C   0  0
   17.9200    6.9489    0.0000 O   0  0
   17.2072    7.3594    0.0000 C   0  0
   17.2072    8.1832    0.0000 O   0  0
   18.9337    6.2361    0.0000 O   0  0
   18.2209    5.8241    0.0000 C   0  0
   18.2209    5.0000    0.0000 O   0  0
   17.5082    6.2361    0.0000 C   0  0
   16.4944    6.9489    0.0000 C   0  0
   20.0587    8.1825    0.0000 O   0  0
   20.6407    8.7647    0.0000 C   0  0
   20.6407    9.5878    0.0000 C   0  0
   21.3536    8.3530    0.0000 O   0  0
   16.7899    5.8241    0.0000 C   0  0
   16.0715    6.2361    0.0000 C   0  0
   15.3530    5.8241    0.0000 C   0  0
   14.6346    6.2361    0.0000 C   0  0
   13.9162    5.8241    0.0000 C   0  0
   13.1978    6.2361    0.0000 C   0  0
   12.4794    5.8241    0.0000 C   0  0
   11.7610    5.8241    0.0000 C   0  0
   11.0426    6.2361    0.0000 C   0  0
   10.3242    5.8241    0.0000 C   0  0
    9.6058    6.2361    0.0000 C   0  0
    8.8874    5.8241    0.0000 C   0  0
    8.1690    6.2361    0.0000 C   0  0
    7.4506    5.8241    0.0000 C   0  0
    6.7322    6.2361    0.0000 C   0  0
    6.0138    5.8241    0.0000 C   0  0
   15.7761    7.3594    0.0000 C   0  0
   15.0577    6.9489    0.0000 C   0  0
   14.3393    7.3594    0.0000 C   0  0
   13.6209    6.9489    0.0000 C   0  0
   12.9025    7.3594    0.0000 C   0  0
   12.1841    6.9489    0.0000 C   0  0
   11.4657    7.3594    0.0000 C   0  0
   10.7473    6.9489    0.0000 C   0  0
   10.0289    7.3594    0.0000 C   0  0
    9.3104    6.9489    0.0000 C   0  0
    8.5920    7.3594    0.0000 C   0  0
    7.8736    6.9489    0.0000 C   0  0
    7.1552    7.3594    0.0000 C   0  0
    6.4368    6.9489    0.0000 C   0  0
    5.7184    7.3594    0.0000 C   0  0
    5.0000    6.9489    0.0000 C   0  0
   19.9229    9.9994    0.0000 C   0  0
   19.2045    9.5879    0.0000 C   0  0
   18.4861    9.9994    0.0000 C   0  0
   17.7677    9.5879    0.0000 C   0  0
   17.0493    9.9994    0.0000 C   0  0
   16.3309    9.5879    0.0000 C   0  0
   15.6125    9.9994    0.0000 C   0  0
   14.8941    9.5879    0.0000 C   0  0
   14.1757    9.9994    0.0000 C   0  0
   13.4573    9.5879    0.0000 C   0  0
   12.7388    9.9994    0.0000 C   0  0
   12.0204    9.5879    0.0000 C   0  0
   11.3020    9.9994    0.0000 C   0  0
   10.5836    9.5879    0.0000 C   0  0
    9.8652    9.9994    0.0000 C   0  0
    9.1468    9.5879    0.0000 C   0  0
    8.4284    9.9994    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010334

> <Synonyms>
LMGL03010334

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010334

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23096

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7628    7.3593    0.0000 C   0  0
   19.0498    6.9488    0.0000 C   0  0  1  0  0  0
   18.3371    7.3593    0.0000 C   0  0
   17.6241    6.9488    0.0000 O   0  0
   16.9114    7.3593    0.0000 C   0  0
   16.9114    8.1831    0.0000 O   0  0
   18.6379    6.2360    0.0000 O   0  0
   17.9251    5.8240    0.0000 C   0  0
   17.9251    5.0000    0.0000 O   0  0
   17.2124    6.2360    0.0000 C   0  0
   16.1987    6.9488    0.0000 C   0  0
   19.7628    8.1824    0.0000 O   0  0
   20.3448    8.7645    0.0000 C   0  0
   20.3448    9.5877    0.0000 C   0  0
   21.0577    8.3528    0.0000 O   0  0
   16.4941    5.8240    0.0000 C   0  0
   15.7757    6.2360    0.0000 C   0  0
   15.0573    5.8240    0.0000 C   0  0
   14.3389    6.2360    0.0000 C   0  0
   13.6206    5.8240    0.0000 C   0  0
   12.9022    6.2360    0.0000 C   0  0
   12.1838    5.8240    0.0000 C   0  0
   11.4654    6.2360    0.0000 C   0  0
   10.7470    5.8240    0.0000 C   0  0
   10.0287    6.2360    0.0000 C   0  0
    9.3103    5.8240    0.0000 C   0  0
    8.5919    6.2360    0.0000 C   0  0
    7.8735    5.8240    0.0000 C   0  0
    7.1551    6.2360    0.0000 C   0  0
    6.4368    5.8240    0.0000 C   0  0
    5.7184    6.2360    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4804    7.3593    0.0000 C   0  0
   14.7620    6.9488    0.0000 C   0  0
   14.0436    7.3593    0.0000 C   0  0
   13.3252    6.9488    0.0000 C   0  0
   12.6068    7.3593    0.0000 C   0  0
   11.8885    6.9488    0.0000 C   0  0
   11.1701    7.3593    0.0000 C   0  0
   10.4517    7.3593    0.0000 C   0  0
    9.7333    6.9488    0.0000 C   0  0
    9.0149    7.3593    0.0000 C   0  0
    8.2966    6.9488    0.0000 C   0  0
    7.5782    7.3593    0.0000 C   0  0
    6.8598    6.9488    0.0000 C   0  0
    6.1414    7.3593    0.0000 C   0  0
   19.6270    9.9992    0.0000 C   0  0
   18.9086    9.5878    0.0000 C   0  0
   18.1903    9.9992    0.0000 C   0  0
   17.4719    9.5878    0.0000 C   0  0
   16.7535    9.9992    0.0000 C   0  0
   16.0351    9.5878    0.0000 C   0  0
   15.3167    9.9992    0.0000 C   0  0
   14.5984    9.5878    0.0000 C   0  0
   13.8800    9.9992    0.0000 C   0  0
   13.1616    9.5878    0.0000 C   0  0
   12.4432    9.9992    0.0000 C   0  0
   11.7248    9.5878    0.0000 C   0  0
   11.0065    9.9992    0.0000 C   0  0
   10.2881    9.5878    0.0000 C   0  0
    9.5697    9.9992    0.0000 C   0  0
    8.8513    9.5878    0.0000 C   0  0
    8.1329    9.9992    0.0000 C   0  0
    7.4146    9.5878    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010336

> <Synonyms>
LMGL03010336

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010336

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23097

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4000    7.3692    0.0000 C   0  0
   18.6840    6.9570    0.0000 C   0  0  1  0  0  0
   17.9684    7.3692    0.0000 C   0  0
   17.2524    6.9570    0.0000 O   0  0
   16.5367    7.3692    0.0000 C   0  0
   16.5367    8.1965    0.0000 O   0  0
   18.2703    6.2412    0.0000 O   0  0
   17.5546    5.8275    0.0000 C   0  0
   17.5546    5.0000    0.0000 O   0  0
   16.8389    6.2412    0.0000 C   0  0
   15.8209    6.9570    0.0000 C   0  0
   19.4000    8.1958    0.0000 O   0  0
   19.9845    8.7803    0.0000 C   0  0
   19.9845    9.6069    0.0000 C   0  0
   20.7004    8.3669    0.0000 O   0  0
   16.1176    5.8275    0.0000 C   0  0
   15.3962    6.2412    0.0000 C   0  0
   14.6748    5.8275    0.0000 C   0  0
   13.9534    6.2412    0.0000 C   0  0
   13.2320    5.8275    0.0000 C   0  0
   12.5106    6.2412    0.0000 C   0  0
   11.7892    5.8275    0.0000 C   0  0
   11.0678    5.8275    0.0000 C   0  0
   10.3464    6.2412    0.0000 C   0  0
    9.6250    5.8275    0.0000 C   0  0
    8.9036    5.8275    0.0000 C   0  0
    8.1822    6.2412    0.0000 C   0  0
    7.4608    5.8275    0.0000 C   0  0
    6.7394    5.8275    0.0000 C   0  0
    6.0180    6.2412    0.0000 C   0  0
    5.2966    5.8275    0.0000 C   0  0
   15.0996    7.3692    0.0000 C   0  0
   14.3782    6.9570    0.0000 C   0  0
   13.6568    7.3692    0.0000 C   0  0
   12.9354    6.9570    0.0000 C   0  0
   12.2140    7.3692    0.0000 C   0  0
   11.4926    6.9570    0.0000 C   0  0
   10.7712    7.3692    0.0000 C   0  0
   10.0498    6.9570    0.0000 C   0  0
    9.3284    7.3692    0.0000 C   0  0
    8.6070    6.9570    0.0000 C   0  0
    7.8856    7.3692    0.0000 C   0  0
    7.1642    6.9570    0.0000 C   0  0
    6.4428    7.3692    0.0000 C   0  0
    5.7214    6.9570    0.0000 C   0  0
    5.0000    7.3692    0.0000 C   0  0
   19.2637   10.0202    0.0000 C   0  0
   18.5423    9.6070    0.0000 C   0  0
   17.8209   10.0202    0.0000 C   0  0
   17.0995    9.6070    0.0000 C   0  0
   16.3781   10.0202    0.0000 C   0  0
   15.6567    9.6070    0.0000 C   0  0
   14.9353   10.0202    0.0000 C   0  0
   14.2139    9.6070    0.0000 C   0  0
   13.4925   10.0202    0.0000 C   0  0
   12.7711    9.6070    0.0000 C   0  0
   12.0497   10.0202    0.0000 C   0  0
   11.3283    9.6070    0.0000 C   0  0
   10.6069   10.0202    0.0000 C   0  0
    9.8855    9.6070    0.0000 C   0  0
    9.1641   10.0202    0.0000 C   0  0
    8.4427    9.6070    0.0000 C   0  0
    7.7213   10.0202    0.0000 C   0  0
    6.9999    9.6070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010337

> <Synonyms>
LMGL03010337

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010337

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23098

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3998    7.3692    0.0000 C   0  0
   18.6839    6.9570    0.0000 C   0  0  1  0  0  0
   17.9682    7.3692    0.0000 C   0  0
   17.2522    6.9570    0.0000 O   0  0
   16.5365    7.3692    0.0000 C   0  0
   16.5365    8.1965    0.0000 O   0  0
   18.2702    6.2412    0.0000 O   0  0
   17.5544    5.8275    0.0000 C   0  0
   17.5544    5.0000    0.0000 O   0  0
   16.8387    6.2412    0.0000 C   0  0
   15.8207    6.9570    0.0000 C   0  0
   19.3998    8.1958    0.0000 O   0  0
   19.9843    8.7803    0.0000 C   0  0
   19.9843    9.6069    0.0000 C   0  0
   20.7001    8.3669    0.0000 O   0  0
   16.1174    5.8275    0.0000 C   0  0
   15.3960    6.2412    0.0000 C   0  0
   14.6746    5.8275    0.0000 C   0  0
   13.9532    6.2412    0.0000 C   0  0
   13.2319    5.8275    0.0000 C   0  0
   12.5105    6.2412    0.0000 C   0  0
   11.7891    5.8275    0.0000 C   0  0
   11.0677    5.8275    0.0000 C   0  0
   10.3463    6.2412    0.0000 C   0  0
    9.6249    5.8275    0.0000 C   0  0
    8.9035    5.8275    0.0000 C   0  0
    8.1821    6.2412    0.0000 C   0  0
    7.4607    5.8275    0.0000 C   0  0
    6.7393    6.2412    0.0000 C   0  0
    6.0180    5.8275    0.0000 C   0  0
    5.2966    6.2412    0.0000 C   0  0
   15.0995    7.3692    0.0000 C   0  0
   14.3781    6.9570    0.0000 C   0  0
   13.6567    7.3692    0.0000 C   0  0
   12.9353    6.9570    0.0000 C   0  0
   12.2139    7.3692    0.0000 C   0  0
   11.4925    6.9570    0.0000 C   0  0
   10.7711    7.3692    0.0000 C   0  0
   10.0497    7.3692    0.0000 C   0  0
    9.3283    6.9570    0.0000 C   0  0
    8.6069    7.3692    0.0000 C   0  0
    7.8856    6.9570    0.0000 C   0  0
    7.1642    7.3692    0.0000 C   0  0
    6.4428    6.9570    0.0000 C   0  0
    5.7214    7.3692    0.0000 C   0  0
    5.0000    6.9570    0.0000 C   0  0
   19.2635   10.0202    0.0000 C   0  0
   18.5421    9.6070    0.0000 C   0  0
   17.8207   10.0202    0.0000 C   0  0
   17.0993    9.6070    0.0000 C   0  0
   16.3779   10.0202    0.0000 C   0  0
   15.6565    9.6070    0.0000 C   0  0
   14.9351   10.0202    0.0000 C   0  0
   14.2137    9.6070    0.0000 C   0  0
   13.4924   10.0202    0.0000 C   0  0
   12.7710    9.6070    0.0000 C   0  0
   12.0496   10.0202    0.0000 C   0  0
   11.3282    9.6070    0.0000 C   0  0
   10.6068   10.0202    0.0000 C   0  0
    9.8854    9.6070    0.0000 C   0  0
    9.1640   10.0202    0.0000 C   0  0
    8.4426    9.6070    0.0000 C   0  0
    7.7212   10.0202    0.0000 C   0  0
    6.9999    9.6070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010338

> <Synonyms>
LMGL03010338

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010338

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23099

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3996    7.3691    0.0000 C   0  0
   18.6837    6.9569    0.0000 C   0  0  1  0  0  0
   17.9680    7.3691    0.0000 C   0  0
   17.2520    6.9569    0.0000 O   0  0
   16.5364    7.3691    0.0000 C   0  0
   16.5364    8.1964    0.0000 O   0  0
   18.2700    6.2412    0.0000 O   0  0
   17.5542    5.8275    0.0000 C   0  0
   17.5542    5.0000    0.0000 O   0  0
   16.8385    6.2412    0.0000 C   0  0
   15.8206    6.9569    0.0000 C   0  0
   19.3996    8.1957    0.0000 O   0  0
   19.9840    8.7802    0.0000 C   0  0
   19.9840    9.6068    0.0000 C   0  0
   20.6999    8.3668    0.0000 O   0  0
   16.1173    5.8275    0.0000 C   0  0
   15.3959    6.2412    0.0000 C   0  0
   14.6745    5.8275    0.0000 C   0  0
   13.9531    6.2412    0.0000 C   0  0
   13.2317    5.8275    0.0000 C   0  0
   12.5104    6.2412    0.0000 C   0  0
   11.7890    5.8275    0.0000 C   0  0
   11.0676    5.8275    0.0000 C   0  0
   10.3462    6.2412    0.0000 C   0  0
    9.6248    5.8275    0.0000 C   0  0
    8.9035    6.2412    0.0000 C   0  0
    8.1821    5.8275    0.0000 C   0  0
    7.4607    6.2412    0.0000 C   0  0
    6.7393    5.8275    0.0000 C   0  0
    6.0179    6.2412    0.0000 C   0  0
    5.2966    5.8275    0.0000 C   0  0
   15.0993    7.3691    0.0000 C   0  0
   14.3779    6.9569    0.0000 C   0  0
   13.6565    7.3691    0.0000 C   0  0
   12.9352    6.9569    0.0000 C   0  0
   12.2138    7.3691    0.0000 C   0  0
   11.4924    6.9569    0.0000 C   0  0
   10.7710    7.3691    0.0000 C   0  0
   10.0497    7.3691    0.0000 C   0  0
    9.3283    6.9569    0.0000 C   0  0
    8.6069    7.3691    0.0000 C   0  0
    7.8855    7.3691    0.0000 C   0  0
    7.1641    6.9569    0.0000 C   0  0
    6.4428    7.3691    0.0000 C   0  0
    5.7214    6.9569    0.0000 C   0  0
    5.0000    7.3691    0.0000 C   0  0
   19.2633   10.0201    0.0000 C   0  0
   18.5419    9.6069    0.0000 C   0  0
   17.8205   10.0201    0.0000 C   0  0
   17.0991    9.6069    0.0000 C   0  0
   16.3778   10.0201    0.0000 C   0  0
   15.6564    9.6069    0.0000 C   0  0
   14.9350   10.0201    0.0000 C   0  0
   14.2136    9.6069    0.0000 C   0  0
   13.4922   10.0201    0.0000 C   0  0
   12.7709    9.6069    0.0000 C   0  0
   12.0495   10.0201    0.0000 C   0  0
   11.3281    9.6069    0.0000 C   0  0
   10.6067   10.0201    0.0000 C   0  0
    9.8853    9.6069    0.0000 C   0  0
    9.1640   10.0201    0.0000 C   0  0
    8.4426    9.6069    0.0000 C   0  0
    7.7212   10.0201    0.0000 C   0  0
    6.9998    9.6069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010339

> <Synonyms>
LMGL03010339

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010339

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23100

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7630    7.3593    0.0000 C   0  0
   19.0500    6.9488    0.0000 C   0  0  1  0  0  0
   18.3373    7.3593    0.0000 C   0  0
   17.6243    6.9488    0.0000 O   0  0
   16.9116    7.3593    0.0000 C   0  0
   16.9116    8.1832    0.0000 O   0  0
   18.6380    6.2360    0.0000 O   0  0
   17.9252    5.8240    0.0000 C   0  0
   17.9252    5.0000    0.0000 O   0  0
   17.2125    6.2360    0.0000 C   0  0
   16.1988    6.9488    0.0000 C   0  0
   19.7630    8.1825    0.0000 O   0  0
   20.3449    8.7645    0.0000 C   0  0
   20.3449    9.5877    0.0000 C   0  0
   21.0578    8.3529    0.0000 O   0  0
   16.4942    5.8240    0.0000 C   0  0
   15.7758    6.2360    0.0000 C   0  0
   15.0574    5.8240    0.0000 C   0  0
   14.3390    6.2360    0.0000 C   0  0
   13.6206    5.8240    0.0000 C   0  0
   12.9023    6.2360    0.0000 C   0  0
   12.1839    5.8240    0.0000 C   0  0
   11.4655    6.2360    0.0000 C   0  0
   10.7471    5.8240    0.0000 C   0  0
   10.0287    6.2360    0.0000 C   0  0
    9.3103    5.8240    0.0000 C   0  0
    8.5919    6.2360    0.0000 C   0  0
    7.8735    5.8240    0.0000 C   0  0
    7.1552    6.2360    0.0000 C   0  0
    6.4368    5.8240    0.0000 C   0  0
    5.7184    6.2360    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4805    7.3593    0.0000 C   0  0
   14.7621    6.9488    0.0000 C   0  0
   14.0437    7.3593    0.0000 C   0  0
   13.3253    6.9488    0.0000 C   0  0
   12.6069    7.3593    0.0000 C   0  0
   11.8885    6.9488    0.0000 C   0  0
   11.1701    7.3593    0.0000 C   0  0
   10.4518    6.9488    0.0000 C   0  0
    9.7334    7.3593    0.0000 C   0  0
    9.0150    6.9488    0.0000 C   0  0
    8.2966    7.3593    0.0000 C   0  0
    7.5782    6.9488    0.0000 C   0  0
    6.8598    7.3593    0.0000 C   0  0
    6.1414    6.9488    0.0000 C   0  0
   19.6272    9.9993    0.0000 C   0  0
   18.9088    9.5878    0.0000 C   0  0
   18.1904    9.9993    0.0000 C   0  0
   17.4720    9.5878    0.0000 C   0  0
   16.7536    9.9993    0.0000 C   0  0
   16.0352    9.5878    0.0000 C   0  0
   15.3168    9.9993    0.0000 C   0  0
   14.5984    9.5878    0.0000 C   0  0
   13.8801    9.9993    0.0000 C   0  0
   13.1617    9.9993    0.0000 C   0  0
   12.4433    9.5878    0.0000 C   0  0
   11.7249    9.9993    0.0000 C   0  0
   11.0065    9.5878    0.0000 C   0  0
   10.2881    9.9993    0.0000 C   0  0
    9.5697    9.5878    0.0000 C   0  0
    8.8514    9.9993    0.0000 C   0  0
    8.1330    9.5878    0.0000 C   0  0
    7.4146    9.9993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010341

> <Synonyms>
LMGL03010341

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010341

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23101

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1649    7.3795    0.0000 C   0  0
   18.4457    6.9655    0.0000 C   0  0  1  0  0  0
   17.7269    7.3795    0.0000 C   0  0
   17.0078    6.9655    0.0000 O   0  0
   16.2890    7.3795    0.0000 C   0  0
   16.2890    8.2104    0.0000 O   0  0
   18.0302    6.2466    0.0000 O   0  0
   17.3113    5.8311    0.0000 C   0  0
   17.3113    5.0000    0.0000 O   0  0
   16.5925    6.2466    0.0000 C   0  0
   15.5701    6.9655    0.0000 C   0  0
   19.1649    8.2097    0.0000 O   0  0
   19.7518    8.7968    0.0000 C   0  0
   19.7518    9.6270    0.0000 C   0  0
   20.4708    8.3816    0.0000 O   0  0
   15.8681    5.8311    0.0000 C   0  0
   15.1436    6.2466    0.0000 C   0  0
   14.4190    5.8311    0.0000 C   0  0
   13.6945    6.2466    0.0000 C   0  0
   12.9699    5.8311    0.0000 C   0  0
   12.2454    6.2466    0.0000 C   0  0
   11.5209    5.8311    0.0000 C   0  0
   10.7963    5.8311    0.0000 C   0  0
   10.0718    6.2466    0.0000 C   0  0
    9.3472    5.8311    0.0000 C   0  0
    8.6227    5.8311    0.0000 C   0  0
    7.8982    6.2466    0.0000 C   0  0
    7.1736    5.8311    0.0000 C   0  0
    6.4491    5.8311    0.0000 C   0  0
    5.7245    6.2466    0.0000 C   0  0
    5.0000    5.8311    0.0000 C   0  0
   14.8457    7.3795    0.0000 C   0  0
   14.1212    6.9655    0.0000 C   0  0
   13.3966    7.3795    0.0000 C   0  0
   12.6721    6.9655    0.0000 C   0  0
   11.9475    7.3795    0.0000 C   0  0
   11.2230    6.9655    0.0000 C   0  0
   10.4985    7.3795    0.0000 C   0  0
    9.7739    7.3795    0.0000 C   0  0
    9.0494    6.9655    0.0000 C   0  0
    8.3248    7.3795    0.0000 C   0  0
    7.6003    6.9655    0.0000 C   0  0
    6.8758    7.3795    0.0000 C   0  0
    6.1512    6.9655    0.0000 C   0  0
    5.4267    7.3795    0.0000 C   0  0
   19.0279   10.0421    0.0000 C   0  0
   18.3034    9.6271    0.0000 C   0  0
   17.5788   10.0421    0.0000 C   0  0
   16.8543    9.6271    0.0000 C   0  0
   16.1297   10.0421    0.0000 C   0  0
   15.4052    9.6271    0.0000 C   0  0
   14.6807   10.0421    0.0000 C   0  0
   13.9561    9.6271    0.0000 C   0  0
   13.2316   10.0421    0.0000 C   0  0
   12.5070   10.0421    0.0000 C   0  0
   11.7825    9.6271    0.0000 C   0  0
   11.0580   10.0421    0.0000 C   0  0
   10.3334    9.6271    0.0000 C   0  0
    9.6089   10.0421    0.0000 C   0  0
    8.8843    9.6271    0.0000 C   0  0
    8.1598   10.0421    0.0000 C   0  0
    7.4353    9.6271    0.0000 C   0  0
    6.7107   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010342

> <Synonyms>
LMGL03010342

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010342

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23102

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4000    7.3692    0.0000 C   0  0
   18.6840    6.9570    0.0000 C   0  0  1  0  0  0
   17.9683    7.3692    0.0000 C   0  0
   17.2523    6.9570    0.0000 O   0  0
   16.5366    7.3692    0.0000 C   0  0
   16.5366    8.1965    0.0000 O   0  0
   18.2703    6.2412    0.0000 O   0  0
   17.5545    5.8275    0.0000 C   0  0
   17.5545    5.0000    0.0000 O   0  0
   16.8388    6.2412    0.0000 C   0  0
   15.8208    6.9570    0.0000 C   0  0
   19.4000    8.1958    0.0000 O   0  0
   19.9844    8.7803    0.0000 C   0  0
   19.9844    9.6069    0.0000 C   0  0
   20.7003    8.3669    0.0000 O   0  0
   16.1175    5.8275    0.0000 C   0  0
   15.3961    6.2412    0.0000 C   0  0
   14.6747    5.8275    0.0000 C   0  0
   13.9533    6.2412    0.0000 C   0  0
   13.2319    5.8275    0.0000 C   0  0
   12.5105    6.2412    0.0000 C   0  0
   11.7891    5.8275    0.0000 C   0  0
   11.0677    5.8275    0.0000 C   0  0
   10.3463    6.2412    0.0000 C   0  0
    9.6250    5.8275    0.0000 C   0  0
    8.9036    5.8275    0.0000 C   0  0
    8.1822    6.2412    0.0000 C   0  0
    7.4608    5.8275    0.0000 C   0  0
    6.7394    6.2412    0.0000 C   0  0
    6.0180    5.8275    0.0000 C   0  0
    5.2966    6.2412    0.0000 C   0  0
   15.0995    7.3692    0.0000 C   0  0
   14.3781    6.9570    0.0000 C   0  0
   13.6568    7.3692    0.0000 C   0  0
   12.9354    6.9570    0.0000 C   0  0
   12.2140    7.3692    0.0000 C   0  0
   11.4926    6.9570    0.0000 C   0  0
   10.7712    7.3692    0.0000 C   0  0
   10.0498    6.9570    0.0000 C   0  0
    9.3284    7.3692    0.0000 C   0  0
    8.6070    6.9570    0.0000 C   0  0
    7.8856    7.3692    0.0000 C   0  0
    7.1642    6.9570    0.0000 C   0  0
    6.4428    7.3692    0.0000 C   0  0
    5.7214    6.9570    0.0000 C   0  0
    5.0000    7.3692    0.0000 C   0  0
   19.2636   10.0202    0.0000 C   0  0
   18.5422    9.6070    0.0000 C   0  0
   17.8208   10.0202    0.0000 C   0  0
   17.0994    9.6070    0.0000 C   0  0
   16.3780   10.0202    0.0000 C   0  0
   15.6566    9.6070    0.0000 C   0  0
   14.9352   10.0202    0.0000 C   0  0
   14.2138    9.6070    0.0000 C   0  0
   13.4924   10.0202    0.0000 C   0  0
   12.7710   10.0202    0.0000 C   0  0
   12.0496    9.6070    0.0000 C   0  0
   11.3282   10.0202    0.0000 C   0  0
   10.6069    9.6070    0.0000 C   0  0
    9.8855   10.0202    0.0000 C   0  0
    9.1641    9.6070    0.0000 C   0  0
    8.4427   10.0202    0.0000 C   0  0
    7.7213    9.6070    0.0000 C   0  0
    6.9999   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010343

> <Synonyms>
LMGL03010343

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010343

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23103

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3998    7.3692    0.0000 C   0  0
   18.6838    6.9570    0.0000 C   0  0  1  0  0  0
   17.9681    7.3692    0.0000 C   0  0
   17.2521    6.9570    0.0000 O   0  0
   16.5365    7.3692    0.0000 C   0  0
   16.5365    8.1964    0.0000 O   0  0
   18.2701    6.2412    0.0000 O   0  0
   17.5543    5.8275    0.0000 C   0  0
   17.5543    5.0000    0.0000 O   0  0
   16.8386    6.2412    0.0000 C   0  0
   15.8207    6.9570    0.0000 C   0  0
   19.3998    8.1957    0.0000 O   0  0
   19.9842    8.7803    0.0000 C   0  0
   19.9842    9.6069    0.0000 C   0  0
   20.7001    8.3669    0.0000 O   0  0
   16.1174    5.8275    0.0000 C   0  0
   15.3960    6.2412    0.0000 C   0  0
   14.6746    5.8275    0.0000 C   0  0
   13.9532    6.2412    0.0000 C   0  0
   13.2318    5.8275    0.0000 C   0  0
   12.5104    6.2412    0.0000 C   0  0
   11.7890    5.8275    0.0000 C   0  0
   11.0677    5.8275    0.0000 C   0  0
   10.3463    6.2412    0.0000 C   0  0
    9.6249    5.8275    0.0000 C   0  0
    8.9035    6.2412    0.0000 C   0  0
    8.1821    5.8275    0.0000 C   0  0
    7.4607    6.2412    0.0000 C   0  0
    6.7393    5.8275    0.0000 C   0  0
    6.0180    6.2412    0.0000 C   0  0
    5.2966    5.8275    0.0000 C   0  0
   15.0994    7.3692    0.0000 C   0  0
   14.3780    6.9570    0.0000 C   0  0
   13.6566    7.3692    0.0000 C   0  0
   12.9352    6.9570    0.0000 C   0  0
   12.2139    7.3692    0.0000 C   0  0
   11.4925    6.9570    0.0000 C   0  0
   10.7711    7.3692    0.0000 C   0  0
   10.0497    7.3692    0.0000 C   0  0
    9.3283    6.9570    0.0000 C   0  0
    8.6069    7.3692    0.0000 C   0  0
    7.8855    6.9570    0.0000 C   0  0
    7.1642    7.3692    0.0000 C   0  0
    6.4428    6.9570    0.0000 C   0  0
    5.7214    7.3692    0.0000 C   0  0
    5.0000    6.9570    0.0000 C   0  0
   19.2634   10.0201    0.0000 C   0  0
   18.5420    9.6070    0.0000 C   0  0
   17.8206   10.0201    0.0000 C   0  0
   17.0992    9.6070    0.0000 C   0  0
   16.3779   10.0201    0.0000 C   0  0
   15.6565    9.6070    0.0000 C   0  0
   14.9351   10.0201    0.0000 C   0  0
   14.2137    9.6070    0.0000 C   0  0
   13.4923   10.0201    0.0000 C   0  0
   12.7709   10.0201    0.0000 C   0  0
   12.0495    9.6070    0.0000 C   0  0
   11.3282   10.0201    0.0000 C   0  0
   10.6068    9.6070    0.0000 C   0  0
    9.8854   10.0201    0.0000 C   0  0
    9.1640    9.6070    0.0000 C   0  0
    8.4426   10.0201    0.0000 C   0  0
    7.7212    9.6070    0.0000 C   0  0
    6.9998   10.0201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010344

> <Synonyms>
LMGL03010344

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010344

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23104

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3996    7.3691    0.0000 C   0  0
   18.6836    6.9569    0.0000 C   0  0  1  0  0  0
   17.9679    7.3691    0.0000 C   0  0
   17.2520    6.9569    0.0000 O   0  0
   16.5363    7.3691    0.0000 C   0  0
   16.5363    8.1964    0.0000 O   0  0
   18.2699    6.2412    0.0000 O   0  0
   17.5541    5.8275    0.0000 C   0  0
   17.5541    5.0000    0.0000 O   0  0
   16.8385    6.2412    0.0000 C   0  0
   15.8205    6.9569    0.0000 C   0  0
   19.3996    8.1957    0.0000 O   0  0
   19.9840    8.7802    0.0000 C   0  0
   19.9840    9.6068    0.0000 C   0  0
   20.6998    8.3668    0.0000 O   0  0
   16.1172    5.8275    0.0000 C   0  0
   15.3958    6.2412    0.0000 C   0  0
   14.6744    5.8275    0.0000 C   0  0
   13.9531    6.2412    0.0000 C   0  0
   13.2317    5.8275    0.0000 C   0  0
   12.5103    6.2412    0.0000 C   0  0
   11.7889    5.8275    0.0000 C   0  0
   11.0676    6.2412    0.0000 C   0  0
   10.3462    5.8275    0.0000 C   0  0
    9.6248    6.2412    0.0000 C   0  0
    8.9034    5.8275    0.0000 C   0  0
    8.1821    6.2412    0.0000 C   0  0
    7.4607    5.8275    0.0000 C   0  0
    6.7393    6.2412    0.0000 C   0  0
    6.0179    5.8275    0.0000 C   0  0
    5.2966    6.2412    0.0000 C   0  0
   15.0993    7.3691    0.0000 C   0  0
   14.3779    6.9569    0.0000 C   0  0
   13.6565    7.3691    0.0000 C   0  0
   12.9351    6.9569    0.0000 C   0  0
   12.2138    7.3691    0.0000 C   0  0
   11.4924    6.9569    0.0000 C   0  0
   10.7710    7.3691    0.0000 C   0  0
   10.0496    7.3691    0.0000 C   0  0
    9.3283    6.9569    0.0000 C   0  0
    8.6069    7.3691    0.0000 C   0  0
    7.8855    7.3691    0.0000 C   0  0
    7.1641    6.9569    0.0000 C   0  0
    6.4428    7.3691    0.0000 C   0  0
    5.7214    6.9569    0.0000 C   0  0
    5.0000    7.3691    0.0000 C   0  0
   19.2632   10.0201    0.0000 C   0  0
   18.5418    9.6069    0.0000 C   0  0
   17.8204   10.0201    0.0000 C   0  0
   17.0991    9.6069    0.0000 C   0  0
   16.3777   10.0201    0.0000 C   0  0
   15.6563    9.6069    0.0000 C   0  0
   14.9349   10.0201    0.0000 C   0  0
   14.2136    9.6069    0.0000 C   0  0
   13.4922   10.0201    0.0000 C   0  0
   12.7708   10.0201    0.0000 C   0  0
   12.0494    9.6069    0.0000 C   0  0
   11.3281   10.0201    0.0000 C   0  0
   10.6067    9.6069    0.0000 C   0  0
    9.8853   10.0201    0.0000 C   0  0
    9.1639    9.6069    0.0000 C   0  0
    8.4426   10.0201    0.0000 C   0  0
    7.7212    9.6069    0.0000 C   0  0
    6.9998   10.0201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010345

> <Synonyms>
LMGL03010345

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010345

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23105

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1650    7.3795    0.0000 C   0  0
   18.4459    6.9655    0.0000 C   0  0  1  0  0  0
   17.7271    7.3795    0.0000 C   0  0
   17.0080    6.9655    0.0000 O   0  0
   16.2891    7.3795    0.0000 C   0  0
   16.2891    8.2104    0.0000 O   0  0
   18.0304    6.2466    0.0000 O   0  0
   17.3115    5.8311    0.0000 C   0  0
   17.3115    5.0000    0.0000 O   0  0
   16.5926    6.2466    0.0000 C   0  0
   15.5702    6.9655    0.0000 C   0  0
   19.1650    8.2097    0.0000 O   0  0
   19.7520    8.7968    0.0000 C   0  0
   19.7520    9.6270    0.0000 C   0  0
   20.4710    8.3816    0.0000 O   0  0
   15.8682    5.8311    0.0000 C   0  0
   15.1437    6.2466    0.0000 C   0  0
   14.4191    5.8311    0.0000 C   0  0
   13.6946    6.2466    0.0000 C   0  0
   12.9700    5.8311    0.0000 C   0  0
   12.2455    6.2466    0.0000 C   0  0
   11.5209    5.8311    0.0000 C   0  0
   10.7964    5.8311    0.0000 C   0  0
   10.0718    6.2466    0.0000 C   0  0
    9.3473    5.8311    0.0000 C   0  0
    8.6227    5.8311    0.0000 C   0  0
    7.8982    6.2466    0.0000 C   0  0
    7.1736    5.8311    0.0000 C   0  0
    6.4491    5.8311    0.0000 C   0  0
    5.7245    6.2466    0.0000 C   0  0
    5.0000    5.8311    0.0000 C   0  0
   14.8458    7.3795    0.0000 C   0  0
   14.1212    6.9655    0.0000 C   0  0
   13.3967    7.3795    0.0000 C   0  0
   12.6721    6.9655    0.0000 C   0  0
   11.9476    7.3795    0.0000 C   0  0
   11.2231    6.9655    0.0000 C   0  0
   10.4985    7.3795    0.0000 C   0  0
    9.7740    6.9655    0.0000 C   0  0
    9.0494    7.3795    0.0000 C   0  0
    8.3249    6.9655    0.0000 C   0  0
    7.6003    7.3795    0.0000 C   0  0
    6.8758    6.9655    0.0000 C   0  0
    6.1512    7.3795    0.0000 C   0  0
    5.4267    6.9655    0.0000 C   0  0
   19.0280   10.0421    0.0000 C   0  0
   18.3035    9.6271    0.0000 C   0  0
   17.5789   10.0421    0.0000 C   0  0
   16.8544    9.6271    0.0000 C   0  0
   16.1298   10.0421    0.0000 C   0  0
   15.4053    9.6271    0.0000 C   0  0
   14.6808   10.0421    0.0000 C   0  0
   13.9562    9.6271    0.0000 C   0  0
   13.2317   10.0421    0.0000 C   0  0
   12.5071   10.0421    0.0000 C   0  0
   11.7826    9.6271    0.0000 C   0  0
   11.0580   10.0421    0.0000 C   0  0
   10.3335   10.0421    0.0000 C   0  0
    9.6089    9.6271    0.0000 C   0  0
    8.8844   10.0421    0.0000 C   0  0
    8.1598    9.6271    0.0000 C   0  0
    7.4353   10.0421    0.0000 C   0  0
    6.7107    9.6271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010346

> <Synonyms>
LMGL03010346

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010346

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23106

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1648    7.3795    0.0000 C   0  0
   18.4457    6.9655    0.0000 C   0  0  1  0  0  0
   17.7269    7.3795    0.0000 C   0  0
   17.0078    6.9655    0.0000 O   0  0
   16.2890    7.3795    0.0000 C   0  0
   16.2890    8.2104    0.0000 O   0  0
   18.0302    6.2466    0.0000 O   0  0
   17.3113    5.8311    0.0000 C   0  0
   17.3113    5.0000    0.0000 O   0  0
   16.5925    6.2466    0.0000 C   0  0
   15.5701    6.9655    0.0000 C   0  0
   19.1648    8.2097    0.0000 O   0  0
   19.7518    8.7968    0.0000 C   0  0
   19.7518    9.6270    0.0000 C   0  0
   20.4708    8.3816    0.0000 O   0  0
   15.8680    5.8311    0.0000 C   0  0
   15.1435    6.2466    0.0000 C   0  0
   14.4190    5.8311    0.0000 C   0  0
   13.6944    6.2466    0.0000 C   0  0
   12.9699    5.8311    0.0000 C   0  0
   12.2454    6.2466    0.0000 C   0  0
   11.5208    5.8311    0.0000 C   0  0
   10.7963    5.8311    0.0000 C   0  0
   10.0718    6.2466    0.0000 C   0  0
    9.3472    5.8311    0.0000 C   0  0
    8.6227    5.8311    0.0000 C   0  0
    7.8981    6.2466    0.0000 C   0  0
    7.1736    5.8311    0.0000 C   0  0
    6.4491    6.2466    0.0000 C   0  0
    5.7245    5.8311    0.0000 C   0  0
    5.0000    6.2466    0.0000 C   0  0
   14.8456    7.3795    0.0000 C   0  0
   14.1211    6.9655    0.0000 C   0  0
   13.3966    7.3795    0.0000 C   0  0
   12.6720    6.9655    0.0000 C   0  0
   11.9475    7.3795    0.0000 C   0  0
   11.2230    6.9655    0.0000 C   0  0
   10.4984    7.3795    0.0000 C   0  0
    9.7739    7.3795    0.0000 C   0  0
    9.0494    6.9655    0.0000 C   0  0
    8.3248    7.3795    0.0000 C   0  0
    7.6003    6.9655    0.0000 C   0  0
    6.8757    7.3795    0.0000 C   0  0
    6.1512    6.9655    0.0000 C   0  0
    5.4267    7.3795    0.0000 C   0  0
   19.0278   10.0421    0.0000 C   0  0
   18.3033    9.6271    0.0000 C   0  0
   17.5788   10.0421    0.0000 C   0  0
   16.8542    9.6271    0.0000 C   0  0
   16.1297   10.0421    0.0000 C   0  0
   15.4051    9.6271    0.0000 C   0  0
   14.6806   10.0421    0.0000 C   0  0
   13.9561    9.6271    0.0000 C   0  0
   13.2315   10.0421    0.0000 C   0  0
   12.5070   10.0421    0.0000 C   0  0
   11.7825    9.6271    0.0000 C   0  0
   11.0579   10.0421    0.0000 C   0  0
   10.3334   10.0421    0.0000 C   0  0
    9.6089    9.6271    0.0000 C   0  0
    8.8843   10.0421    0.0000 C   0  0
    8.1598    9.6271    0.0000 C   0  0
    7.4352   10.0421    0.0000 C   0  0
    6.7107    9.6271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010347

> <Synonyms>
LMGL03010347

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010347

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23107

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3999    7.3692    0.0000 C   0  0
   18.6839    6.9570    0.0000 C   0  0  1  0  0  0
   17.9682    7.3692    0.0000 C   0  0
   17.2523    6.9570    0.0000 O   0  0
   16.5366    7.3692    0.0000 C   0  0
   16.5366    8.1965    0.0000 O   0  0
   18.2702    6.2412    0.0000 O   0  0
   17.5544    5.8275    0.0000 C   0  0
   17.5544    5.0000    0.0000 O   0  0
   16.8388    6.2412    0.0000 C   0  0
   15.8208    6.9570    0.0000 C   0  0
   19.3999    8.1958    0.0000 O   0  0
   19.9843    8.7803    0.0000 C   0  0
   19.9843    9.6069    0.0000 C   0  0
   20.7002    8.3669    0.0000 O   0  0
   16.1175    5.8275    0.0000 C   0  0
   15.3961    6.2412    0.0000 C   0  0
   14.6747    5.8275    0.0000 C   0  0
   13.9533    6.2412    0.0000 C   0  0
   13.2319    5.8275    0.0000 C   0  0
   12.5105    6.2412    0.0000 C   0  0
   11.7891    5.8275    0.0000 C   0  0
   11.0677    5.8275    0.0000 C   0  0
   10.3463    6.2412    0.0000 C   0  0
    9.6249    5.8275    0.0000 C   0  0
    8.9035    6.2412    0.0000 C   0  0
    8.1821    5.8275    0.0000 C   0  0
    7.4608    6.2412    0.0000 C   0  0
    6.7394    5.8275    0.0000 C   0  0
    6.0180    6.2412    0.0000 C   0  0
    5.2966    5.8275    0.0000 C   0  0
   15.0995    7.3692    0.0000 C   0  0
   14.3781    6.9570    0.0000 C   0  0
   13.6567    7.3692    0.0000 C   0  0
   12.9353    6.9570    0.0000 C   0  0
   12.2139    7.3692    0.0000 C   0  0
   11.4925    6.9570    0.0000 C   0  0
   10.7711    7.3692    0.0000 C   0  0
   10.0497    6.9570    0.0000 C   0  0
    9.3284    7.3692    0.0000 C   0  0
    8.6070    6.9570    0.0000 C   0  0
    7.8856    7.3692    0.0000 C   0  0
    7.1642    6.9570    0.0000 C   0  0
    6.4428    7.3692    0.0000 C   0  0
    5.7214    6.9570    0.0000 C   0  0
    5.0000    7.3692    0.0000 C   0  0
   19.2635   10.0202    0.0000 C   0  0
   18.5421    9.6070    0.0000 C   0  0
   17.8208   10.0202    0.0000 C   0  0
   17.0994    9.6070    0.0000 C   0  0
   16.3780   10.0202    0.0000 C   0  0
   15.6566    9.6070    0.0000 C   0  0
   14.9352   10.0202    0.0000 C   0  0
   14.2138    9.6070    0.0000 C   0  0
   13.4924   10.0202    0.0000 C   0  0
   12.7710   10.0202    0.0000 C   0  0
   12.0496    9.6070    0.0000 C   0  0
   11.3282   10.0202    0.0000 C   0  0
   10.6068   10.0202    0.0000 C   0  0
    9.8854    9.6070    0.0000 C   0  0
    9.1640   10.0202    0.0000 C   0  0
    8.4426    9.6070    0.0000 C   0  0
    7.7213   10.0202    0.0000 C   0  0
    6.9999    9.6070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010348

> <Synonyms>
LMGL03010348

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010348

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23108

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3997    7.3691    0.0000 C   0  0
   18.6837    6.9570    0.0000 C   0  0  1  0  0  0
   17.9681    7.3691    0.0000 C   0  0
   17.2521    6.9570    0.0000 O   0  0
   16.5364    7.3691    0.0000 C   0  0
   16.5364    8.1964    0.0000 O   0  0
   18.2700    6.2412    0.0000 O   0  0
   17.5543    5.8275    0.0000 C   0  0
   17.5543    5.0000    0.0000 O   0  0
   16.8386    6.2412    0.0000 C   0  0
   15.8206    6.9570    0.0000 C   0  0
   19.3997    8.1957    0.0000 O   0  0
   19.9841    8.7802    0.0000 C   0  0
   19.9841    9.6068    0.0000 C   0  0
   20.7000    8.3669    0.0000 O   0  0
   16.1173    5.8275    0.0000 C   0  0
   15.3959    6.2412    0.0000 C   0  0
   14.6745    5.8275    0.0000 C   0  0
   13.9532    6.2412    0.0000 C   0  0
   13.2318    5.8275    0.0000 C   0  0
   12.5104    6.2412    0.0000 C   0  0
   11.7890    5.8275    0.0000 C   0  0
   11.0676    6.2412    0.0000 C   0  0
   10.3462    5.8275    0.0000 C   0  0
    9.6249    6.2412    0.0000 C   0  0
    8.9035    5.8275    0.0000 C   0  0
    8.1821    6.2412    0.0000 C   0  0
    7.4607    5.8275    0.0000 C   0  0
    6.7393    6.2412    0.0000 C   0  0
    6.0180    5.8275    0.0000 C   0  0
    5.2966    6.2412    0.0000 C   0  0
   15.0994    7.3691    0.0000 C   0  0
   14.3780    6.9570    0.0000 C   0  0
   13.6566    7.3691    0.0000 C   0  0
   12.9352    6.9570    0.0000 C   0  0
   12.2138    7.3691    0.0000 C   0  0
   11.4924    6.9570    0.0000 C   0  0
   10.7711    7.3691    0.0000 C   0  0
   10.0497    7.3691    0.0000 C   0  0
    9.3283    6.9570    0.0000 C   0  0
    8.6069    7.3691    0.0000 C   0  0
    7.8855    6.9570    0.0000 C   0  0
    7.1641    7.3691    0.0000 C   0  0
    6.4428    6.9570    0.0000 C   0  0
    5.7214    7.3691    0.0000 C   0  0
    5.0000    6.9570    0.0000 C   0  0
   19.2633   10.0201    0.0000 C   0  0
   18.5420    9.6069    0.0000 C   0  0
   17.8206   10.0201    0.0000 C   0  0
   17.0992    9.6069    0.0000 C   0  0
   16.3778   10.0201    0.0000 C   0  0
   15.6564    9.6069    0.0000 C   0  0
   14.9350   10.0201    0.0000 C   0  0
   14.2137    9.6069    0.0000 C   0  0
   13.4923   10.0201    0.0000 C   0  0
   12.7709   10.0201    0.0000 C   0  0
   12.0495    9.6069    0.0000 C   0  0
   11.3281   10.0201    0.0000 C   0  0
   10.6067   10.0201    0.0000 C   0  0
    9.8854    9.6069    0.0000 C   0  0
    9.1640   10.0201    0.0000 C   0  0
    8.4426    9.6069    0.0000 C   0  0
    7.7212   10.0201    0.0000 C   0  0
    6.9998    9.6069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010349

> <Synonyms>
LMGL03010349

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010349

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23109

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4935    7.3846    0.0000 C   0  0
   18.7729    6.9697    0.0000 C   0  0  1  0  0  0
   18.0525    7.3846    0.0000 C   0  0
   17.3319    6.9697    0.0000 O   0  0
   16.6116    7.3846    0.0000 C   0  0
   16.6116    8.2173    0.0000 O   0  0
   18.3565    6.2493    0.0000 O   0  0
   17.6361    5.8329    0.0000 C   0  0
   17.6361    5.0000    0.0000 O   0  0
   16.9157    6.2493    0.0000 C   0  0
   15.8911    6.9697    0.0000 C   0  0
   19.4935    8.2165    0.0000 O   0  0
   20.0817    8.8049    0.0000 C   0  0
   20.0817    9.6368    0.0000 C   0  0
   20.8023    8.3888    0.0000 O   0  0
   16.1897    5.8329    0.0000 C   0  0
   15.4637    6.2493    0.0000 C   0  0
   14.7376    5.8329    0.0000 C   0  0
   14.0115    6.2493    0.0000 C   0  0
   13.2854    5.8329    0.0000 C   0  0
   12.5593    6.2493    0.0000 C   0  0
   11.8332    5.8329    0.0000 C   0  0
   11.1072    5.8329    0.0000 C   0  0
   10.3811    6.2493    0.0000 C   0  0
    9.6550    5.8329    0.0000 C   0  0
    8.9289    5.8329    0.0000 C   0  0
    8.2028    6.2493    0.0000 C   0  0
    7.4767    5.8329    0.0000 C   0  0
    6.7507    6.2493    0.0000 C   0  0
    6.0246    5.8329    0.0000 C   0  0
   15.1652    7.3846    0.0000 C   0  0
   14.4391    6.9697    0.0000 C   0  0
   13.7130    7.3846    0.0000 C   0  0
   12.9869    6.9697    0.0000 C   0  0
   12.2608    7.3846    0.0000 C   0  0
   11.5347    6.9697    0.0000 C   0  0
   10.8087    7.3846    0.0000 C   0  0
   10.0826    7.3846    0.0000 C   0  0
    9.3565    6.9697    0.0000 C   0  0
    8.6304    7.3846    0.0000 C   0  0
    7.9043    7.3846    0.0000 C   0  0
    7.1782    6.9697    0.0000 C   0  0
    6.4522    7.3846    0.0000 C   0  0
    5.7261    6.9697    0.0000 C   0  0
    5.0000    7.3846    0.0000 C   0  0
   19.3563   10.0528    0.0000 C   0  0
   18.6302    9.6369    0.0000 C   0  0
   17.9041   10.0528    0.0000 C   0  0
   17.1780    9.6369    0.0000 C   0  0
   16.4519   10.0528    0.0000 C   0  0
   15.7259    9.6369    0.0000 C   0  0
   14.9998   10.0528    0.0000 C   0  0
   14.2737    9.6369    0.0000 C   0  0
   13.5476   10.0528    0.0000 C   0  0
   12.8215   10.0528    0.0000 C   0  0
   12.0954    9.6369    0.0000 C   0  0
   11.3694   10.0528    0.0000 C   0  0
   10.6433   10.0528    0.0000 C   0  0
    9.9172    9.6369    0.0000 C   0  0
    9.1911   10.0528    0.0000 C   0  0
    8.4650    9.6369    0.0000 C   0  0
    7.7389   10.0528    0.0000 C   0  0
    7.0129    9.6369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010350

> <Synonyms>
LMGL03010350

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010350

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23110

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1649    7.3795    0.0000 C   0  0
   18.4458    6.9655    0.0000 C   0  0  1  0  0  0
   17.7270    7.3795    0.0000 C   0  0
   17.0079    6.9655    0.0000 O   0  0
   16.2891    7.3795    0.0000 C   0  0
   16.2891    8.2104    0.0000 O   0  0
   18.0303    6.2466    0.0000 O   0  0
   17.3114    5.8311    0.0000 C   0  0
   17.3114    5.0000    0.0000 O   0  0
   16.5926    6.2466    0.0000 C   0  0
   15.5702    6.9655    0.0000 C   0  0
   19.1649    8.2097    0.0000 O   0  0
   19.7519    8.7968    0.0000 C   0  0
   19.7519    9.6270    0.0000 C   0  0
   20.4709    8.3816    0.0000 O   0  0
   15.8681    5.8311    0.0000 C   0  0
   15.1436    6.2466    0.0000 C   0  0
   14.4191    5.8311    0.0000 C   0  0
   13.6945    6.2466    0.0000 C   0  0
   12.9700    5.8311    0.0000 C   0  0
   12.2454    6.2466    0.0000 C   0  0
   11.5209    5.8311    0.0000 C   0  0
   10.7963    5.8311    0.0000 C   0  0
   10.0718    6.2466    0.0000 C   0  0
    9.3473    5.8311    0.0000 C   0  0
    8.6227    5.8311    0.0000 C   0  0
    7.8982    6.2466    0.0000 C   0  0
    7.1736    5.8311    0.0000 C   0  0
    6.4491    6.2466    0.0000 C   0  0
    5.7245    5.8311    0.0000 C   0  0
    5.0000    6.2466    0.0000 C   0  0
   14.8457    7.3795    0.0000 C   0  0
   14.1212    6.9655    0.0000 C   0  0
   13.3967    7.3795    0.0000 C   0  0
   12.6721    6.9655    0.0000 C   0  0
   11.9476    7.3795    0.0000 C   0  0
   11.2230    6.9655    0.0000 C   0  0
   10.4985    7.3795    0.0000 C   0  0
    9.7739    6.9655    0.0000 C   0  0
    9.0494    7.3795    0.0000 C   0  0
    8.3248    6.9655    0.0000 C   0  0
    7.6003    7.3795    0.0000 C   0  0
    6.8758    6.9655    0.0000 C   0  0
    6.1512    7.3795    0.0000 C   0  0
    5.4267    6.9655    0.0000 C   0  0
   19.0280   10.0421    0.0000 C   0  0
   18.3034    9.6271    0.0000 C   0  0
   17.5789   10.0421    0.0000 C   0  0
   16.8543    9.6271    0.0000 C   0  0
   16.1298   10.0421    0.0000 C   0  0
   15.4052    9.6271    0.0000 C   0  0
   14.6807    9.6271    0.0000 C   0  0
   13.9562   10.0421    0.0000 C   0  0
   13.2316    9.6271    0.0000 C   0  0
   12.5071    9.6271    0.0000 C   0  0
   11.7825   10.0421    0.0000 C   0  0
   11.0580    9.6271    0.0000 C   0  0
   10.3334    9.6271    0.0000 C   0  0
    9.6089   10.0421    0.0000 C   0  0
    8.8844    9.6271    0.0000 C   0  0
    8.1598   10.0421    0.0000 C   0  0
    7.4353    9.6271    0.0000 C   0  0
    6.7107   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010351

> <Synonyms>
LMGL03010351

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010351

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23111

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1647    7.3795    0.0000 C   0  0
   18.4456    6.9655    0.0000 C   0  0  1  0  0  0
   17.7268    7.3795    0.0000 C   0  0
   17.0077    6.9655    0.0000 O   0  0
   16.2889    7.3795    0.0000 C   0  0
   16.2889    8.2104    0.0000 O   0  0
   18.0301    6.2466    0.0000 O   0  0
   17.3112    5.8311    0.0000 C   0  0
   17.3112    5.0000    0.0000 O   0  0
   16.5924    6.2466    0.0000 C   0  0
   15.5700    6.9655    0.0000 C   0  0
   19.1647    8.2097    0.0000 O   0  0
   19.7517    8.7968    0.0000 C   0  0
   19.7517    9.6269    0.0000 C   0  0
   20.4707    8.3816    0.0000 O   0  0
   15.8680    5.8311    0.0000 C   0  0
   15.1435    6.2466    0.0000 C   0  0
   14.4189    5.8311    0.0000 C   0  0
   13.6944    6.2466    0.0000 C   0  0
   12.9699    5.8311    0.0000 C   0  0
   12.2453    6.2466    0.0000 C   0  0
   11.5208    5.8311    0.0000 C   0  0
   10.7963    5.8311    0.0000 C   0  0
   10.0717    6.2466    0.0000 C   0  0
    9.3472    5.8311    0.0000 C   0  0
    8.6227    6.2466    0.0000 C   0  0
    7.8981    5.8311    0.0000 C   0  0
    7.1736    6.2466    0.0000 C   0  0
    6.4491    5.8311    0.0000 C   0  0
    5.7245    6.2466    0.0000 C   0  0
    5.0000    5.8311    0.0000 C   0  0
   14.8456    7.3795    0.0000 C   0  0
   14.1211    6.9655    0.0000 C   0  0
   13.3965    7.3795    0.0000 C   0  0
   12.6720    6.9655    0.0000 C   0  0
   11.9475    7.3795    0.0000 C   0  0
   11.2229    6.9655    0.0000 C   0  0
   10.4984    7.3795    0.0000 C   0  0
    9.7739    7.3795    0.0000 C   0  0
    9.0493    6.9655    0.0000 C   0  0
    8.3248    7.3795    0.0000 C   0  0
    7.6003    6.9655    0.0000 C   0  0
    6.8757    7.3795    0.0000 C   0  0
    6.1512    6.9655    0.0000 C   0  0
    5.4267    7.3795    0.0000 C   0  0
   19.0278   10.0420    0.0000 C   0  0
   18.3032    9.6270    0.0000 C   0  0
   17.5787   10.0420    0.0000 C   0  0
   16.8542    9.6270    0.0000 C   0  0
   16.1296   10.0420    0.0000 C   0  0
   15.4051    9.6270    0.0000 C   0  0
   14.6806    9.6270    0.0000 C   0  0
   13.9560   10.0420    0.0000 C   0  0
   13.2315    9.6270    0.0000 C   0  0
   12.5070    9.6270    0.0000 C   0  0
   11.7824   10.0420    0.0000 C   0  0
   11.0579    9.6270    0.0000 C   0  0
   10.3334    9.6270    0.0000 C   0  0
    9.6088   10.0420    0.0000 C   0  0
    8.8843    9.6270    0.0000 C   0  0
    8.1598   10.0420    0.0000 C   0  0
    7.4352    9.6270    0.0000 C   0  0
    6.7107   10.0420    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010352

> <Synonyms>
LMGL03010352

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010352

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23112

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3998    7.3692    0.0000 C   0  0
   18.6839    6.9570    0.0000 C   0  0  1  0  0  0
   17.9682    7.3692    0.0000 C   0  0
   17.2522    6.9570    0.0000 O   0  0
   16.5365    7.3692    0.0000 C   0  0
   16.5365    8.1965    0.0000 O   0  0
   18.2702    6.2412    0.0000 O   0  0
   17.5544    5.8275    0.0000 C   0  0
   17.5544    5.0000    0.0000 O   0  0
   16.8387    6.2412    0.0000 C   0  0
   15.8207    6.9570    0.0000 C   0  0
   19.3998    8.1958    0.0000 O   0  0
   19.9843    8.7803    0.0000 C   0  0
   19.9843    9.6069    0.0000 C   0  0
   20.7001    8.3669    0.0000 O   0  0
   16.1174    5.8275    0.0000 C   0  0
   15.3960    6.2412    0.0000 C   0  0
   14.6746    5.8275    0.0000 C   0  0
   13.9532    6.2412    0.0000 C   0  0
   13.2319    5.8275    0.0000 C   0  0
   12.5105    6.2412    0.0000 C   0  0
   11.7891    5.8275    0.0000 C   0  0
   11.0677    6.2412    0.0000 C   0  0
   10.3463    5.8275    0.0000 C   0  0
    9.6249    6.2412    0.0000 C   0  0
    8.9035    5.8275    0.0000 C   0  0
    8.1821    6.2412    0.0000 C   0  0
    7.4607    5.8275    0.0000 C   0  0
    6.7393    6.2412    0.0000 C   0  0
    6.0180    5.8275    0.0000 C   0  0
    5.2966    6.2412    0.0000 C   0  0
   15.0995    7.3692    0.0000 C   0  0
   14.3781    6.9570    0.0000 C   0  0
   13.6567    7.3692    0.0000 C   0  0
   12.9353    6.9570    0.0000 C   0  0
   12.2139    7.3692    0.0000 C   0  0
   11.4925    6.9570    0.0000 C   0  0
   10.7711    7.3692    0.0000 C   0  0
   10.0497    6.9570    0.0000 C   0  0
    9.3283    7.3692    0.0000 C   0  0
    8.6069    6.9570    0.0000 C   0  0
    7.8856    7.3692    0.0000 C   0  0
    7.1642    6.9570    0.0000 C   0  0
    6.4428    7.3692    0.0000 C   0  0
    5.7214    6.9570    0.0000 C   0  0
    5.0000    7.3692    0.0000 C   0  0
   19.2635   10.0202    0.0000 C   0  0
   18.5421    9.6070    0.0000 C   0  0
   17.8207   10.0202    0.0000 C   0  0
   17.0993    9.6070    0.0000 C   0  0
   16.3779   10.0202    0.0000 C   0  0
   15.6565    9.6070    0.0000 C   0  0
   14.9351    9.6070    0.0000 C   0  0
   14.2137   10.0202    0.0000 C   0  0
   13.4924    9.6070    0.0000 C   0  0
   12.7710    9.6070    0.0000 C   0  0
   12.0496   10.0202    0.0000 C   0  0
   11.3282    9.6070    0.0000 C   0  0
   10.6068    9.6070    0.0000 C   0  0
    9.8854   10.0202    0.0000 C   0  0
    9.1640    9.6070    0.0000 C   0  0
    8.4426   10.0202    0.0000 C   0  0
    7.7212    9.6070    0.0000 C   0  0
    6.9999   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010353

> <Synonyms>
LMGL03010353

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010353

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23113

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4937    7.3846    0.0000 C   0  0
   18.7730    6.9697    0.0000 C   0  0  1  0  0  0
   18.0527    7.3846    0.0000 C   0  0
   17.3320    6.9697    0.0000 O   0  0
   16.6117    7.3846    0.0000 C   0  0
   16.6117    8.2173    0.0000 O   0  0
   18.3566    6.2493    0.0000 O   0  0
   17.6362    5.8329    0.0000 C   0  0
   17.6362    5.0000    0.0000 O   0  0
   16.9158    6.2493    0.0000 C   0  0
   15.8912    6.9697    0.0000 C   0  0
   19.4937    8.2166    0.0000 O   0  0
   20.0819    8.8049    0.0000 C   0  0
   20.0819    9.6369    0.0000 C   0  0
   20.8024    8.3888    0.0000 O   0  0
   16.1898    5.8329    0.0000 C   0  0
   15.4638    6.2493    0.0000 C   0  0
   14.7377    5.8329    0.0000 C   0  0
   14.0116    6.2493    0.0000 C   0  0
   13.2855    5.8329    0.0000 C   0  0
   12.5594    6.2493    0.0000 C   0  0
   11.8333    5.8329    0.0000 C   0  0
   11.1072    5.8329    0.0000 C   0  0
   10.3811    6.2493    0.0000 C   0  0
    9.6550    5.8329    0.0000 C   0  0
    8.9290    5.8329    0.0000 C   0  0
    8.2029    6.2493    0.0000 C   0  0
    7.4768    5.8329    0.0000 C   0  0
    6.7507    6.2493    0.0000 C   0  0
    6.0246    5.8329    0.0000 C   0  0
   15.1653    7.3846    0.0000 C   0  0
   14.4392    6.9697    0.0000 C   0  0
   13.7131    7.3846    0.0000 C   0  0
   12.9870    6.9697    0.0000 C   0  0
   12.2609    7.3846    0.0000 C   0  0
   11.5348    6.9697    0.0000 C   0  0
   10.8087    7.3846    0.0000 C   0  0
   10.0826    7.3846    0.0000 C   0  0
    9.3565    6.9697    0.0000 C   0  0
    8.6304    7.3846    0.0000 C   0  0
    7.9044    6.9697    0.0000 C   0  0
    7.1783    7.3846    0.0000 C   0  0
    6.4522    6.9697    0.0000 C   0  0
    5.7261    7.3846    0.0000 C   0  0
    5.0000    6.9697    0.0000 C   0  0
   19.3564   10.0529    0.0000 C   0  0
   18.6303    9.6370    0.0000 C   0  0
   17.9042   10.0529    0.0000 C   0  0
   17.1781    9.6370    0.0000 C   0  0
   16.4520   10.0529    0.0000 C   0  0
   15.7260    9.6370    0.0000 C   0  0
   14.9999    9.6370    0.0000 C   0  0
   14.2738   10.0529    0.0000 C   0  0
   13.5477    9.6370    0.0000 C   0  0
   12.8216    9.6370    0.0000 C   0  0
   12.0955   10.0529    0.0000 C   0  0
   11.3694    9.6370    0.0000 C   0  0
   10.6433    9.6370    0.0000 C   0  0
    9.9172   10.0529    0.0000 C   0  0
    9.1912    9.6370    0.0000 C   0  0
    8.4651   10.0529    0.0000 C   0  0
    7.7390    9.6370    0.0000 C   0  0
    7.0129   10.0529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010354

> <Synonyms>
LMGL03010354

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010354

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23114

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4938    7.3846    0.0000 C   0  0
   18.7731    6.9697    0.0000 C   0  0  1  0  0  0
   18.0528    7.3846    0.0000 C   0  0
   17.3321    6.9697    0.0000 O   0  0
   16.6118    7.3846    0.0000 C   0  0
   16.6118    8.2173    0.0000 O   0  0
   18.3567    6.2493    0.0000 O   0  0
   17.6363    5.8329    0.0000 C   0  0
   17.6363    5.0000    0.0000 O   0  0
   16.9160    6.2493    0.0000 C   0  0
   15.8913    6.9697    0.0000 C   0  0
   19.4938    8.2166    0.0000 O   0  0
   20.0820    8.8049    0.0000 C   0  0
   20.0820    9.6369    0.0000 C   0  0
   20.8026    8.3889    0.0000 O   0  0
   16.1900    5.8329    0.0000 C   0  0
   15.4639    6.2493    0.0000 C   0  0
   14.7378    5.8329    0.0000 C   0  0
   14.0117    6.2493    0.0000 C   0  0
   13.2856    5.8329    0.0000 C   0  0
   12.5595    6.2493    0.0000 C   0  0
   11.8334    5.8329    0.0000 C   0  0
   11.1073    5.8329    0.0000 C   0  0
   10.3812    6.2493    0.0000 C   0  0
    9.6551    5.8329    0.0000 C   0  0
    8.9290    5.8329    0.0000 C   0  0
    8.2029    6.2493    0.0000 C   0  0
    7.4768    5.8329    0.0000 C   0  0
    6.7507    6.2493    0.0000 C   0  0
    6.0246    5.8329    0.0000 C   0  0
   15.1654    7.3846    0.0000 C   0  0
   14.4393    6.9697    0.0000 C   0  0
   13.7132    7.3846    0.0000 C   0  0
   12.9871    6.9697    0.0000 C   0  0
   12.2610    7.3846    0.0000 C   0  0
   11.5349    6.9697    0.0000 C   0  0
   10.8088    7.3846    0.0000 C   0  0
   10.0827    6.9697    0.0000 C   0  0
    9.3566    7.3846    0.0000 C   0  0
    8.6305    6.9697    0.0000 C   0  0
    7.9044    7.3846    0.0000 C   0  0
    7.1783    6.9697    0.0000 C   0  0
    6.4522    7.3846    0.0000 C   0  0
    5.7261    6.9697    0.0000 C   0  0
    5.0000    7.3846    0.0000 C   0  0
   19.3565   10.0529    0.0000 C   0  0
   18.6304    9.6370    0.0000 C   0  0
   17.9044   10.0529    0.0000 C   0  0
   17.1783   10.0529    0.0000 C   0  0
   16.4522    9.6370    0.0000 C   0  0
   15.7261   10.0529    0.0000 C   0  0
   15.0000   10.0529    0.0000 C   0  0
   14.2739    9.6370    0.0000 C   0  0
   13.5478   10.0529    0.0000 C   0  0
   12.8217   10.0529    0.0000 C   0  0
   12.0956    9.6370    0.0000 C   0  0
   11.3695   10.0529    0.0000 C   0  0
   10.6434   10.0529    0.0000 C   0  0
    9.9173    9.6370    0.0000 C   0  0
    9.1912   10.0529    0.0000 C   0  0
    8.4651    9.6370    0.0000 C   0  0
    7.7390   10.0529    0.0000 C   0  0
    7.0129    9.6370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010357

> <Synonyms>
LMGL03010357

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010357

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23115

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4936    7.3846    0.0000 C   0  0
   18.7729    6.9697    0.0000 C   0  0  1  0  0  0
   18.0526    7.3846    0.0000 C   0  0
   17.3320    6.9697    0.0000 O   0  0
   16.6116    7.3846    0.0000 C   0  0
   16.6116    8.2173    0.0000 O   0  0
   18.3566    6.2493    0.0000 O   0  0
   17.6361    5.8329    0.0000 C   0  0
   17.6361    5.0000    0.0000 O   0  0
   16.9158    6.2493    0.0000 C   0  0
   15.8912    6.9697    0.0000 C   0  0
   19.4936    8.2166    0.0000 O   0  0
   20.0818    8.8049    0.0000 C   0  0
   20.0818    9.6369    0.0000 C   0  0
   20.8024    8.3888    0.0000 O   0  0
   16.1898    5.8329    0.0000 C   0  0
   15.4637    6.2493    0.0000 C   0  0
   14.7376    5.8329    0.0000 C   0  0
   14.0115    6.2493    0.0000 C   0  0
   13.2854    5.8329    0.0000 C   0  0
   12.5594    6.2493    0.0000 C   0  0
   11.8333    5.8329    0.0000 C   0  0
   11.1072    5.8329    0.0000 C   0  0
   10.3811    6.2493    0.0000 C   0  0
    9.6550    5.8329    0.0000 C   0  0
    8.9289    6.2493    0.0000 C   0  0
    8.2028    5.8329    0.0000 C   0  0
    7.4768    6.2493    0.0000 C   0  0
    6.7507    5.8329    0.0000 C   0  0
    6.0246    6.2493    0.0000 C   0  0
   15.1652    7.3846    0.0000 C   0  0
   14.4391    6.9697    0.0000 C   0  0
   13.7130    7.3846    0.0000 C   0  0
   12.9869    6.9697    0.0000 C   0  0
   12.2609    7.3846    0.0000 C   0  0
   11.5348    6.9697    0.0000 C   0  0
   10.8087    7.3846    0.0000 C   0  0
   10.0826    7.3846    0.0000 C   0  0
    9.3565    6.9697    0.0000 C   0  0
    8.6304    7.3846    0.0000 C   0  0
    7.9043    6.9697    0.0000 C   0  0
    7.1783    7.3846    0.0000 C   0  0
    6.4522    6.9697    0.0000 C   0  0
    5.7261    7.3846    0.0000 C   0  0
    5.0000    6.9697    0.0000 C   0  0
   19.3563   10.0529    0.0000 C   0  0
   18.6303    9.6370    0.0000 C   0  0
   17.9042   10.0529    0.0000 C   0  0
   17.1781   10.0529    0.0000 C   0  0
   16.4520    9.6370    0.0000 C   0  0
   15.7259   10.0529    0.0000 C   0  0
   14.9998   10.0529    0.0000 C   0  0
   14.2737    9.6370    0.0000 C   0  0
   13.5476   10.0529    0.0000 C   0  0
   12.8216   10.0529    0.0000 C   0  0
   12.0955    9.6370    0.0000 C   0  0
   11.3694   10.0529    0.0000 C   0  0
   10.6433   10.0529    0.0000 C   0  0
    9.9172    9.6370    0.0000 C   0  0
    9.1911   10.0529    0.0000 C   0  0
    8.4650    9.6370    0.0000 C   0  0
    7.7390   10.0529    0.0000 C   0  0
    7.0129    9.6370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010358

> <Synonyms>
LMGL03010358

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010358

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23116

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1648    7.3795    0.0000 C   0  0
   18.4457    6.9655    0.0000 C   0  0  1  0  0  0
   17.7269    7.3795    0.0000 C   0  0
   17.0078    6.9655    0.0000 O   0  0
   16.2890    7.3795    0.0000 C   0  0
   16.2890    8.2104    0.0000 O   0  0
   18.0302    6.2466    0.0000 O   0  0
   17.3113    5.8311    0.0000 C   0  0
   17.3113    5.0000    0.0000 O   0  0
   16.5925    6.2466    0.0000 C   0  0
   15.5701    6.9655    0.0000 C   0  0
   19.1648    8.2097    0.0000 O   0  0
   19.7518    8.7968    0.0000 C   0  0
   19.7518    9.6270    0.0000 C   0  0
   20.4708    8.3816    0.0000 O   0  0
   15.8680    5.8311    0.0000 C   0  0
   15.1435    6.2466    0.0000 C   0  0
   14.4190    5.8311    0.0000 C   0  0
   13.6944    6.2466    0.0000 C   0  0
   12.9699    5.8311    0.0000 C   0  0
   12.2454    6.2466    0.0000 C   0  0
   11.5208    5.8311    0.0000 C   0  0
   10.7963    6.2466    0.0000 C   0  0
   10.0718    5.8311    0.0000 C   0  0
    9.3472    6.2466    0.0000 C   0  0
    8.6227    5.8311    0.0000 C   0  0
    7.8981    6.2466    0.0000 C   0  0
    7.1736    5.8311    0.0000 C   0  0
    6.4491    6.2466    0.0000 C   0  0
    5.7245    5.8311    0.0000 C   0  0
    5.0000    6.2466    0.0000 C   0  0
   14.8456    7.3795    0.0000 C   0  0
   14.1211    6.9655    0.0000 C   0  0
   13.3966    7.3795    0.0000 C   0  0
   12.6720    6.9655    0.0000 C   0  0
   11.9475    7.3795    0.0000 C   0  0
   11.2230    6.9655    0.0000 C   0  0
   10.4984    7.3795    0.0000 C   0  0
    9.7739    6.9655    0.0000 C   0  0
    9.0494    7.3795    0.0000 C   0  0
    8.3248    6.9655    0.0000 C   0  0
    7.6003    7.3795    0.0000 C   0  0
    6.8757    6.9655    0.0000 C   0  0
    6.1512    7.3795    0.0000 C   0  0
    5.4267    6.9655    0.0000 C   0  0
   19.0278   10.0421    0.0000 C   0  0
   18.3033    9.6271    0.0000 C   0  0
   17.5788   10.0421    0.0000 C   0  0
   16.8542   10.0421    0.0000 C   0  0
   16.1297    9.6271    0.0000 C   0  0
   15.4051   10.0421    0.0000 C   0  0
   14.6806   10.0421    0.0000 C   0  0
   13.9561    9.6271    0.0000 C   0  0
   13.2315   10.0421    0.0000 C   0  0
   12.5070   10.0421    0.0000 C   0  0
   11.7825    9.6271    0.0000 C   0  0
   11.0579   10.0421    0.0000 C   0  0
   10.3334   10.0421    0.0000 C   0  0
    9.6089    9.6271    0.0000 C   0  0
    8.8843   10.0421    0.0000 C   0  0
    8.1598   10.0421    0.0000 C   0  0
    7.4352    9.6271    0.0000 C   0  0
    6.7107   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010359

> <Synonyms>
LMGL03010359

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010359

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23117

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   18.8305    7.3955    0.0000 C   0  0
   18.1065    6.9787    0.0000 C   0  0  1  0  0  0
   17.3829    7.3955    0.0000 C   0  0
   16.6590    6.9787    0.0000 O   0  0
   15.9353    7.3955    0.0000 C   0  0
   15.9353    8.2320    0.0000 O   0  0
   17.6882    6.2550    0.0000 O   0  0
   16.9645    5.8367    0.0000 C   0  0
   16.9645    5.0000    0.0000 O   0  0
   16.2409    6.2550    0.0000 C   0  0
   15.2116    6.9787    0.0000 C   0  0
   18.8305    8.2313    0.0000 O   0  0
   19.4214    8.8223    0.0000 C   0  0
   19.4214    9.6581    0.0000 C   0  0
   20.1452    8.4043    0.0000 O   0  0
   15.5116    5.8367    0.0000 C   0  0
   14.7822    6.2550    0.0000 C   0  0
   14.0527    5.8367    0.0000 C   0  0
   13.3233    6.2550    0.0000 C   0  0
   12.5939    5.8367    0.0000 C   0  0
   11.8645    6.2550    0.0000 C   0  0
   11.1351    5.8367    0.0000 C   0  0
   10.4057    5.8367    0.0000 C   0  0
    9.6763    6.2550    0.0000 C   0  0
    8.9469    5.8367    0.0000 C   0  0
    8.2175    5.8367    0.0000 C   0  0
    7.4881    6.2550    0.0000 C   0  0
    6.7587    5.8367    0.0000 C   0  0
    6.0293    6.2550    0.0000 C   0  0
    5.2999    5.8367    0.0000 C   0  0
   14.4823    7.3955    0.0000 C   0  0
   13.7529    6.9787    0.0000 C   0  0
   13.0235    7.3955    0.0000 C   0  0
   12.2941    6.9787    0.0000 C   0  0
   11.5647    7.3955    0.0000 C   0  0
   10.8353    6.9787    0.0000 C   0  0
   10.1058    7.3955    0.0000 C   0  0
    9.3764    7.3955    0.0000 C   0  0
    8.6470    6.9787    0.0000 C   0  0
    7.9176    7.3955    0.0000 C   0  0
    7.1882    6.9787    0.0000 C   0  0
    6.4588    7.3955    0.0000 C   0  0
    5.7294    6.9787    0.0000 C   0  0
    5.0000    7.3955    0.0000 C   0  0
   18.6926   10.0760    0.0000 C   0  0
   17.9632    9.6582    0.0000 C   0  0
   17.2338   10.0760    0.0000 C   0  0
   16.5044   10.0760    0.0000 C   0  0
   15.7750    9.6582    0.0000 C   0  0
   15.0455   10.0760    0.0000 C   0  0
   14.3161   10.0760    0.0000 C   0  0
   13.5867    9.6582    0.0000 C   0  0
   12.8573   10.0760    0.0000 C   0  0
   12.1279   10.0760    0.0000 C   0  0
   11.3985    9.6582    0.0000 C   0  0
   10.6691   10.0760    0.0000 C   0  0
    9.9397   10.0760    0.0000 C   0  0
    9.2103    9.6582    0.0000 C   0  0
    8.4809   10.0760    0.0000 C   0  0
    7.7515   10.0760    0.0000 C   0  0
    7.0221    9.6582    0.0000 C   0  0
    6.2927   10.0760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010360

> <Synonyms>
LMGL03010360

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010360

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23118

> <Molecular_Formula>
C56H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.68939

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4937    7.3846    0.0000 C   0  0
   18.7731    6.9697    0.0000 C   0  0  1  0  0  0
   18.0527    7.3846    0.0000 C   0  0
   17.3321    6.9697    0.0000 O   0  0
   16.6117    7.3846    0.0000 C   0  0
   16.6117    8.2173    0.0000 O   0  0
   18.3567    6.2493    0.0000 O   0  0
   17.6362    5.8329    0.0000 C   0  0
   17.6362    5.0000    0.0000 O   0  0
   16.9159    6.2493    0.0000 C   0  0
   15.8913    6.9697    0.0000 C   0  0
   19.4937    8.2166    0.0000 O   0  0
   20.0820    8.8049    0.0000 C   0  0
   20.0820    9.6369    0.0000 C   0  0
   20.8025    8.3888    0.0000 O   0  0
   16.1899    5.8329    0.0000 C   0  0
   15.4638    6.2493    0.0000 C   0  0
   14.7377    5.8329    0.0000 C   0  0
   14.0116    6.2493    0.0000 C   0  0
   13.2855    5.8329    0.0000 C   0  0
   12.5594    6.2493    0.0000 C   0  0
   11.8333    5.8329    0.0000 C   0  0
   11.1073    5.8329    0.0000 C   0  0
   10.3812    6.2493    0.0000 C   0  0
    9.6551    5.8329    0.0000 C   0  0
    8.9290    6.2493    0.0000 C   0  0
    8.2029    5.8329    0.0000 C   0  0
    7.4768    6.2493    0.0000 C   0  0
    6.7507    5.8329    0.0000 C   0  0
    6.0246    6.2493    0.0000 C   0  0
   15.1653    7.3846    0.0000 C   0  0
   14.4392    6.9697    0.0000 C   0  0
   13.7131    7.3846    0.0000 C   0  0
   12.9870    6.9697    0.0000 C   0  0
   12.2609    7.3846    0.0000 C   0  0
   11.5348    6.9697    0.0000 C   0  0
   10.8087    7.3846    0.0000 C   0  0
   10.0827    6.9697    0.0000 C   0  0
    9.3566    7.3846    0.0000 C   0  0
    8.6305    6.9697    0.0000 C   0  0
    7.9044    7.3846    0.0000 C   0  0
    7.1783    6.9697    0.0000 C   0  0
    6.4522    7.3846    0.0000 C   0  0
    5.7261    6.9697    0.0000 C   0  0
    5.0000    7.3846    0.0000 C   0  0
   19.3565   10.0529    0.0000 C   0  0
   18.6304    9.6370    0.0000 C   0  0
   17.9043   10.0529    0.0000 C   0  0
   17.1782   10.0529    0.0000 C   0  0
   16.4521    9.6370    0.0000 C   0  0
   15.7260   10.0529    0.0000 C   0  0
   14.9999   10.0529    0.0000 C   0  0
   14.2738    9.6370    0.0000 C   0  0
   13.5477   10.0529    0.0000 C   0  0
   12.8216   10.0529    0.0000 C   0  0
   12.0955    9.6370    0.0000 C   0  0
   11.3695   10.0529    0.0000 C   0  0
   10.6434   10.0529    0.0000 C   0  0
    9.9173    9.6370    0.0000 C   0  0
    9.1912   10.0529    0.0000 C   0  0
    8.4651   10.0529    0.0000 C   0  0
    7.7390    9.6370    0.0000 C   0  0
    7.0129   10.0529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010361

> <Synonyms>
LMGL03010361

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010361

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23119

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.6513    7.3645    0.0000 C   0  0
   17.9367    6.9531    0.0000 C   0  0  1  0  0  0
   17.2225    7.3645    0.0000 C   0  0
   16.5079    6.9531    0.0000 O   0  0
   15.7937    7.3645    0.0000 C   0  0
   15.7937    8.1901    0.0000 O   0  0
   17.5239    6.2387    0.0000 O   0  0
   16.8095    5.8259    0.0000 C   0  0
   16.8095    5.0000    0.0000 O   0  0
   16.0952    6.2387    0.0000 C   0  0
   15.0793    6.9531    0.0000 C   0  0
   18.6513    8.1894    0.0000 O   0  0
   19.2346    8.7728    0.0000 C   0  0
   19.2346    9.5977    0.0000 C   0  0
   19.9490    8.3602    0.0000 O   0  0
   15.3754    5.8259    0.0000 C   0  0
   14.6554    6.2387    0.0000 C   0  0
   13.9355    5.8259    0.0000 C   0  0
   13.2155    6.2387    0.0000 C   0  0
   12.4956    5.8259    0.0000 C   0  0
   11.7756    6.2387    0.0000 C   0  0
   11.0556    5.8259    0.0000 C   0  0
   10.3357    5.8259    0.0000 C   0  0
    9.6157    6.2387    0.0000 C   0  0
    8.8958    5.8259    0.0000 C   0  0
    8.1758    5.8259    0.0000 C   0  0
    7.4559    6.2387    0.0000 C   0  0
    6.7359    5.8259    0.0000 C   0  0
    6.0159    6.2387    0.0000 C   0  0
    5.2960    5.8259    0.0000 C   0  0
   14.3594    7.3645    0.0000 C   0  0
   13.6395    6.9531    0.0000 C   0  0
   12.9195    7.3645    0.0000 C   0  0
   12.1996    6.9531    0.0000 C   0  0
   11.4796    7.3645    0.0000 C   0  0
   10.7597    6.9531    0.0000 C   0  0
   10.0397    7.3645    0.0000 C   0  0
    9.3197    6.9531    0.0000 C   0  0
    8.5998    7.3645    0.0000 C   0  0
    7.8798    6.9531    0.0000 C   0  0
    7.1599    7.3645    0.0000 C   0  0
    6.4399    6.9531    0.0000 C   0  0
    5.7200    7.3645    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
   18.5152   10.0102    0.0000 C   0  0
   17.7952    9.5978    0.0000 C   0  0
   17.0753   10.0102    0.0000 C   0  0
   16.3553    9.5978    0.0000 C   0  0
   15.6354   10.0102    0.0000 C   0  0
   14.9154    9.5978    0.0000 C   0  0
   14.1955   10.0102    0.0000 C   0  0
   13.4755    9.5978    0.0000 C   0  0
   12.7555   10.0102    0.0000 C   0  0
   12.0356    9.5978    0.0000 C   0  0
   11.3156   10.0102    0.0000 C   0  0
   10.5957    9.5978    0.0000 C   0  0
    9.8757   10.0102    0.0000 C   0  0
    9.1558    9.5978    0.0000 C   0  0
    8.4358   10.0102    0.0000 C   0  0
    7.7158    9.5978    0.0000 C   0  0
    6.9959   10.0102    0.0000 C   0  0
    6.2759    9.5978    0.0000 C   0  0
    5.5560   10.0102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010362

> <Synonyms>
LMGL03010362

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010362

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23120

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.6511    7.3644    0.0000 C   0  0
   17.9366    6.9531    0.0000 C   0  0  1  0  0  0
   17.2223    7.3644    0.0000 C   0  0
   16.5078    6.9531    0.0000 O   0  0
   15.7935    7.3644    0.0000 C   0  0
   15.7935    8.1901    0.0000 O   0  0
   17.5237    6.2387    0.0000 O   0  0
   16.8093    5.8258    0.0000 C   0  0
   16.8093    5.0000    0.0000 O   0  0
   16.0951    6.2387    0.0000 C   0  0
   15.0792    6.9531    0.0000 C   0  0
   18.6511    8.1894    0.0000 O   0  0
   19.2344    8.7727    0.0000 C   0  0
   19.2344    9.5977    0.0000 C   0  0
   19.9488    8.3602    0.0000 O   0  0
   15.3752    5.8258    0.0000 C   0  0
   14.6553    6.2387    0.0000 C   0  0
   13.9353    5.8258    0.0000 C   0  0
   13.2154    6.2387    0.0000 C   0  0
   12.4955    5.8258    0.0000 C   0  0
   11.7755    6.2387    0.0000 C   0  0
   11.0556    5.8258    0.0000 C   0  0
   10.3356    5.8258    0.0000 C   0  0
    9.6157    6.2387    0.0000 C   0  0
    8.8957    5.8258    0.0000 C   0  0
    8.1758    6.2387    0.0000 C   0  0
    7.4558    5.8258    0.0000 C   0  0
    6.7359    6.2387    0.0000 C   0  0
    6.0159    5.8258    0.0000 C   0  0
    5.2960    6.2387    0.0000 C   0  0
   14.3593    7.3644    0.0000 C   0  0
   13.6394    6.9531    0.0000 C   0  0
   12.9194    7.3644    0.0000 C   0  0
   12.1995    6.9531    0.0000 C   0  0
   11.4795    7.3644    0.0000 C   0  0
   10.7596    6.9531    0.0000 C   0  0
   10.0396    7.3644    0.0000 C   0  0
    9.3197    7.3644    0.0000 C   0  0
    8.5997    6.9531    0.0000 C   0  0
    7.8798    7.3644    0.0000 C   0  0
    7.1598    6.9531    0.0000 C   0  0
    6.4399    7.3644    0.0000 C   0  0
    5.7199    6.9531    0.0000 C   0  0
    5.0000    7.3644    0.0000 C   0  0
   18.5150   10.0101    0.0000 C   0  0
   17.7951    9.5978    0.0000 C   0  0
   17.0751   10.0101    0.0000 C   0  0
   16.3552    9.5978    0.0000 C   0  0
   15.6352   10.0101    0.0000 C   0  0
   14.9153    9.5978    0.0000 C   0  0
   14.1953   10.0101    0.0000 C   0  0
   13.4754    9.5978    0.0000 C   0  0
   12.7554   10.0101    0.0000 C   0  0
   12.0355    9.5978    0.0000 C   0  0
   11.3155   10.0101    0.0000 C   0  0
   10.5956    9.5978    0.0000 C   0  0
    9.8756   10.0101    0.0000 C   0  0
    9.1557    9.5978    0.0000 C   0  0
    8.4357   10.0101    0.0000 C   0  0
    7.7158    9.5978    0.0000 C   0  0
    6.9959   10.0101    0.0000 C   0  0
    6.2759    9.5978    0.0000 C   0  0
    5.5560   10.0101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010363

> <Synonyms>
LMGL03010363

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010363

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23121

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3105    7.3545    0.0000 C   0  0
   18.5990    6.9448    0.0000 C   0  0  1  0  0  0
   17.8877    7.3545    0.0000 C   0  0
   17.1762    6.9448    0.0000 O   0  0
   16.4649    7.3545    0.0000 C   0  0
   16.4649    8.1766    0.0000 O   0  0
   18.1878    6.2335    0.0000 O   0  0
   17.4765    5.8224    0.0000 C   0  0
   17.4765    5.0000    0.0000 O   0  0
   16.7653    6.2335    0.0000 C   0  0
   15.7536    6.9448    0.0000 C   0  0
   19.3105    8.1759    0.0000 O   0  0
   19.8913    8.7568    0.0000 C   0  0
   19.8913    9.5783    0.0000 C   0  0
   20.6027    8.3460    0.0000 O   0  0
   16.0484    5.8224    0.0000 C   0  0
   15.3315    6.2335    0.0000 C   0  0
   14.6146    5.8224    0.0000 C   0  0
   13.8977    6.2335    0.0000 C   0  0
   13.1808    5.8224    0.0000 C   0  0
   12.4639    6.2335    0.0000 C   0  0
   11.7470    5.8224    0.0000 C   0  0
   11.0300    6.2335    0.0000 C   0  0
   10.3131    5.8224    0.0000 C   0  0
    9.5962    6.2335    0.0000 C   0  0
    8.8793    5.8224    0.0000 C   0  0
    8.1624    6.2335    0.0000 C   0  0
    7.4455    5.8224    0.0000 C   0  0
    6.7286    6.2335    0.0000 C   0  0
    6.0116    5.8224    0.0000 C   0  0
   15.0368    7.3545    0.0000 C   0  0
   14.3199    6.9448    0.0000 C   0  0
   13.6030    7.3545    0.0000 C   0  0
   12.8861    6.9448    0.0000 C   0  0
   12.1691    7.3545    0.0000 C   0  0
   11.4522    6.9448    0.0000 C   0  0
   10.7353    7.3545    0.0000 C   0  0
   10.0184    6.9448    0.0000 C   0  0
    9.3015    7.3545    0.0000 C   0  0
    8.5846    6.9448    0.0000 C   0  0
    7.8677    7.3545    0.0000 C   0  0
    7.1507    6.9448    0.0000 C   0  0
    6.4338    7.3545    0.0000 C   0  0
    5.7169    6.9448    0.0000 C   0  0
    5.0000    7.3545    0.0000 C   0  0
   19.1750    9.9890    0.0000 C   0  0
   18.4581    9.5784    0.0000 C   0  0
   17.7412    9.9890    0.0000 C   0  0
   17.0242    9.5784    0.0000 C   0  0
   16.3073    9.9890    0.0000 C   0  0
   15.5904    9.5784    0.0000 C   0  0
   14.8735    9.9890    0.0000 C   0  0
   14.1566    9.5784    0.0000 C   0  0
   13.4397    9.9890    0.0000 C   0  0
   12.7228    9.5784    0.0000 C   0  0
   12.0058    9.9890    0.0000 C   0  0
   11.2889    9.5784    0.0000 C   0  0
   10.5720    9.9890    0.0000 C   0  0
    9.8551    9.5784    0.0000 C   0  0
    9.1382    9.9890    0.0000 C   0  0
    8.4213    9.5784    0.0000 C   0  0
    7.7044    9.9890    0.0000 C   0  0
    6.9874    9.5784    0.0000 C   0  0
    6.2705    9.9890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010364

> <Synonyms>
LMGL03010364

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010364

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23122

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.7853    7.3593    0.0000 C   0  0
   18.0723    6.9489    0.0000 C   0  0  1  0  0  0
   17.3596    7.3593    0.0000 C   0  0
   16.6466    6.9489    0.0000 O   0  0
   15.9339    7.3593    0.0000 C   0  0
   15.9339    8.1832    0.0000 O   0  0
   17.6604    6.2360    0.0000 O   0  0
   16.9475    5.8241    0.0000 C   0  0
   16.9475    5.0000    0.0000 O   0  0
   16.2348    6.2360    0.0000 C   0  0
   15.2211    6.9489    0.0000 C   0  0
   18.7853    8.1825    0.0000 O   0  0
   19.3673    8.7646    0.0000 C   0  0
   19.3673    9.5878    0.0000 C   0  0
   20.0803    8.3529    0.0000 O   0  0
   15.5165    5.8241    0.0000 C   0  0
   14.7981    6.2360    0.0000 C   0  0
   14.0797    5.8241    0.0000 C   0  0
   13.3613    6.2360    0.0000 C   0  0
   12.6429    5.8241    0.0000 C   0  0
   11.9246    6.2360    0.0000 C   0  0
   11.2062    5.8241    0.0000 C   0  0
   10.4878    5.8241    0.0000 C   0  0
    9.7694    6.2360    0.0000 C   0  0
    9.0510    5.8241    0.0000 C   0  0
    8.3326    6.2360    0.0000 C   0  0
    7.6142    5.8241    0.0000 C   0  0
    6.8958    6.2360    0.0000 C   0  0
    6.1774    5.8241    0.0000 C   0  0
    5.4590    6.2360    0.0000 C   0  0
   14.5028    7.3593    0.0000 C   0  0
   13.7844    6.9489    0.0000 C   0  0
   13.0660    7.3593    0.0000 C   0  0
   12.3476    6.9489    0.0000 C   0  0
   11.6292    7.3593    0.0000 C   0  0
   10.9108    6.9489    0.0000 C   0  0
   10.1924    7.3593    0.0000 C   0  0
    9.4740    6.9489    0.0000 C   0  0
    8.7556    7.3593    0.0000 C   0  0
    8.0372    6.9489    0.0000 C   0  0
    7.3188    7.3593    0.0000 C   0  0
    6.6004    6.9489    0.0000 C   0  0
    5.8820    7.3593    0.0000 C   0  0
    5.1636    6.9489    0.0000 C   0  0
   18.6495    9.9993    0.0000 C   0  0
   17.9311    9.5879    0.0000 C   0  0
   17.2128    9.9993    0.0000 C   0  0
   16.4944    9.5879    0.0000 C   0  0
   15.7760    9.9993    0.0000 C   0  0
   15.0576    9.5879    0.0000 C   0  0
   14.3392    9.9993    0.0000 C   0  0
   13.6208    9.5879    0.0000 C   0  0
   12.9024    9.9993    0.0000 C   0  0
   12.1840    9.5879    0.0000 C   0  0
   11.4656    9.9993    0.0000 C   0  0
   10.7472    9.5879    0.0000 C   0  0
   10.0288    9.9993    0.0000 C   0  0
    9.3104    9.5879    0.0000 C   0  0
    8.5920    9.9993    0.0000 C   0  0
    7.8736    9.5879    0.0000 C   0  0
    7.1552    9.9993    0.0000 C   0  0
    6.4368    9.5879    0.0000 C   0  0
    5.7184    9.9993    0.0000 C   0  0
    5.0000    9.5879    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010365

> <Synonyms>
LMGL03010365

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010365

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23123

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.7851    7.3593    0.0000 C   0  0
   18.0722    6.9488    0.0000 C   0  0  1  0  0  0
   17.3595    7.3593    0.0000 C   0  0
   16.6465    6.9488    0.0000 O   0  0
   15.9338    7.3593    0.0000 C   0  0
   15.9338    8.1832    0.0000 O   0  0
   17.6602    6.2360    0.0000 O   0  0
   16.9474    5.8240    0.0000 C   0  0
   16.9474    5.0000    0.0000 O   0  0
   16.2347    6.2360    0.0000 C   0  0
   15.2210    6.9488    0.0000 C   0  0
   18.7851    8.1825    0.0000 O   0  0
   19.3671    8.7645    0.0000 C   0  0
   19.3671    9.5877    0.0000 C   0  0
   20.0800    8.3529    0.0000 O   0  0
   15.5164    5.8240    0.0000 C   0  0
   14.7980    6.2360    0.0000 C   0  0
   14.0796    5.8240    0.0000 C   0  0
   13.3612    6.2360    0.0000 C   0  0
   12.6428    5.8240    0.0000 C   0  0
   11.9245    6.2360    0.0000 C   0  0
   11.2061    5.8240    0.0000 C   0  0
   10.4877    6.2360    0.0000 C   0  0
    9.7693    5.8240    0.0000 C   0  0
    9.0509    6.2360    0.0000 C   0  0
    8.3325    5.8240    0.0000 C   0  0
    7.6141    6.2360    0.0000 C   0  0
    6.8957    5.8240    0.0000 C   0  0
    6.1774    6.2360    0.0000 C   0  0
    5.4590    5.8240    0.0000 C   0  0
   14.5027    7.3593    0.0000 C   0  0
   13.7843    6.9488    0.0000 C   0  0
   13.0659    7.3593    0.0000 C   0  0
   12.3475    6.9488    0.0000 C   0  0
   11.6291    7.3593    0.0000 C   0  0
   10.9107    6.9488    0.0000 C   0  0
   10.1923    7.3593    0.0000 C   0  0
    9.4740    7.3593    0.0000 C   0  0
    8.7556    6.9488    0.0000 C   0  0
    8.0372    7.3593    0.0000 C   0  0
    7.3188    6.9488    0.0000 C   0  0
    6.6004    7.3593    0.0000 C   0  0
    5.8820    6.9488    0.0000 C   0  0
    5.1636    7.3593    0.0000 C   0  0
   18.6494    9.9993    0.0000 C   0  0
   17.9310    9.5878    0.0000 C   0  0
   17.2126    9.9993    0.0000 C   0  0
   16.4942    9.5878    0.0000 C   0  0
   15.7758    9.9993    0.0000 C   0  0
   15.0574    9.5878    0.0000 C   0  0
   14.3390    9.9993    0.0000 C   0  0
   13.6206    9.5878    0.0000 C   0  0
   12.9023    9.9993    0.0000 C   0  0
   12.1839    9.5878    0.0000 C   0  0
   11.4655    9.9993    0.0000 C   0  0
   10.7471    9.5878    0.0000 C   0  0
   10.0287    9.9993    0.0000 C   0  0
    9.3103    9.5878    0.0000 C   0  0
    8.5919    9.9993    0.0000 C   0  0
    7.8735    9.5878    0.0000 C   0  0
    7.1552    9.9993    0.0000 C   0  0
    6.4368    9.5878    0.0000 C   0  0
    5.7184    9.9993    0.0000 C   0  0
    5.0000    9.5878    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010366

> <Synonyms>
LMGL03010366

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010366

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23124

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.7853    7.3593    0.0000 C   0  0
   18.0723    6.9488    0.0000 C   0  0  1  0  0  0
   17.3596    7.3593    0.0000 C   0  0
   16.6466    6.9488    0.0000 O   0  0
   15.9339    7.3593    0.0000 C   0  0
   15.9339    8.1832    0.0000 O   0  0
   17.6603    6.2360    0.0000 O   0  0
   16.9475    5.8241    0.0000 C   0  0
   16.9475    5.0000    0.0000 O   0  0
   16.2348    6.2360    0.0000 C   0  0
   15.2210    6.9488    0.0000 C   0  0
   18.7853    8.1825    0.0000 O   0  0
   19.3673    8.7646    0.0000 C   0  0
   19.3673    9.5877    0.0000 C   0  0
   20.0802    8.3529    0.0000 O   0  0
   15.5165    5.8241    0.0000 C   0  0
   14.7981    6.2360    0.0000 C   0  0
   14.0797    5.8241    0.0000 C   0  0
   13.3613    6.2360    0.0000 C   0  0
   12.6429    5.8241    0.0000 C   0  0
   11.9245    6.2360    0.0000 C   0  0
   11.2061    5.8241    0.0000 C   0  0
   10.4877    6.2360    0.0000 C   0  0
    9.7693    5.8241    0.0000 C   0  0
    9.0509    6.2360    0.0000 C   0  0
    8.3325    5.8241    0.0000 C   0  0
    7.6142    6.2360    0.0000 C   0  0
    6.8958    5.8241    0.0000 C   0  0
    6.1774    6.2360    0.0000 C   0  0
    5.4590    5.8241    0.0000 C   0  0
   14.5028    7.3593    0.0000 C   0  0
   13.7844    6.9488    0.0000 C   0  0
   13.0660    7.3593    0.0000 C   0  0
   12.3476    6.9488    0.0000 C   0  0
   11.6292    7.3593    0.0000 C   0  0
   10.9108    6.9488    0.0000 C   0  0
   10.1924    7.3593    0.0000 C   0  0
    9.4740    6.9488    0.0000 C   0  0
    8.7556    7.3593    0.0000 C   0  0
    8.0372    6.9488    0.0000 C   0  0
    7.3188    7.3593    0.0000 C   0  0
    6.6004    6.9488    0.0000 C   0  0
    5.8820    7.3593    0.0000 C   0  0
    5.1636    6.9488    0.0000 C   0  0
   18.6495    9.9993    0.0000 C   0  0
   17.9311    9.5878    0.0000 C   0  0
   17.2127    9.9993    0.0000 C   0  0
   16.4943    9.5878    0.0000 C   0  0
   15.7759    9.9993    0.0000 C   0  0
   15.0575    9.5878    0.0000 C   0  0
   14.3391    9.9993    0.0000 C   0  0
   13.6207    9.5878    0.0000 C   0  0
   12.9023    9.9993    0.0000 C   0  0
   12.1839    9.5878    0.0000 C   0  0
   11.4655    9.9993    0.0000 C   0  0
   10.7472    9.9993    0.0000 C   0  0
   10.0288    9.5878    0.0000 C   0  0
    9.3104    9.9993    0.0000 C   0  0
    8.5920    9.5878    0.0000 C   0  0
    7.8736    9.9993    0.0000 C   0  0
    7.1552    9.5878    0.0000 C   0  0
    6.4368    9.9993    0.0000 C   0  0
    5.7184    9.5878    0.0000 C   0  0
    5.0000    9.9993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010367

> <Synonyms>
LMGL03010367

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010367

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23125

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8444    7.3694    0.0000 C   0  0
   18.1283    6.9572    0.0000 C   0  0  1  0  0  0
   17.4126    7.3694    0.0000 C   0  0
   16.6965    6.9572    0.0000 O   0  0
   15.9807    7.3694    0.0000 C   0  0
   15.9807    8.1968    0.0000 O   0  0
   17.7146    6.2413    0.0000 O   0  0
   16.9987    5.8276    0.0000 C   0  0
   16.9987    5.0000    0.0000 O   0  0
   16.2829    6.2413    0.0000 C   0  0
   15.2649    6.9572    0.0000 C   0  0
   18.8444    8.1961    0.0000 O   0  0
   19.4289    8.7807    0.0000 C   0  0
   19.4289    9.6074    0.0000 C   0  0
   20.1448    8.3673    0.0000 O   0  0
   15.5616    5.8276    0.0000 C   0  0
   14.8401    6.2413    0.0000 C   0  0
   14.1186    5.8276    0.0000 C   0  0
   13.3972    6.2413    0.0000 C   0  0
   12.6757    5.8276    0.0000 C   0  0
   11.9542    6.2413    0.0000 C   0  0
   11.2327    5.8276    0.0000 C   0  0
   10.5113    5.8276    0.0000 C   0  0
    9.7898    6.2413    0.0000 C   0  0
    9.0683    5.8276    0.0000 C   0  0
    8.3468    6.2413    0.0000 C   0  0
    7.6254    5.8276    0.0000 C   0  0
    6.9039    6.2413    0.0000 C   0  0
    6.1824    5.8276    0.0000 C   0  0
   14.5435    7.3694    0.0000 C   0  0
   13.8220    6.9572    0.0000 C   0  0
   13.1005    7.3694    0.0000 C   0  0
   12.3791    6.9572    0.0000 C   0  0
   11.6576    7.3694    0.0000 C   0  0
   10.9361    6.9572    0.0000 C   0  0
   10.2147    7.3694    0.0000 C   0  0
    9.4932    7.3694    0.0000 C   0  0
    8.7717    6.9572    0.0000 C   0  0
    8.0502    7.3694    0.0000 C   0  0
    7.3288    6.9572    0.0000 C   0  0
    6.6073    7.3694    0.0000 C   0  0
    5.8858    6.9572    0.0000 C   0  0
    5.1643    7.3694    0.0000 C   0  0
   18.7080   10.0208    0.0000 C   0  0
   17.9865    9.6075    0.0000 C   0  0
   17.2651   10.0208    0.0000 C   0  0
   16.5436    9.6075    0.0000 C   0  0
   15.8221   10.0208    0.0000 C   0  0
   15.1006    9.6075    0.0000 C   0  0
   14.3792   10.0208    0.0000 C   0  0
   13.6577    9.6075    0.0000 C   0  0
   12.9362   10.0208    0.0000 C   0  0
   12.2147    9.6075    0.0000 C   0  0
   11.4933   10.0208    0.0000 C   0  0
   10.7718   10.0208    0.0000 C   0  0
   10.0503    9.6075    0.0000 C   0  0
    9.3288   10.0208    0.0000 C   0  0
    8.6074    9.6075    0.0000 C   0  0
    7.8859   10.0208    0.0000 C   0  0
    7.1644    9.6075    0.0000 C   0  0
    6.4429   10.0208    0.0000 C   0  0
    5.7215    9.6075    0.0000 C   0  0
    5.0000   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010368

> <Synonyms>
LMGL03010368

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010368

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23126

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8739    7.3745    0.0000 C   0  0
   18.1563    6.9614    0.0000 C   0  0  1  0  0  0
   17.4390    7.3745    0.0000 C   0  0
   16.7214    6.9614    0.0000 O   0  0
   16.0041    7.3745    0.0000 C   0  0
   16.0041    8.2036    0.0000 O   0  0
   17.7417    6.2440    0.0000 O   0  0
   17.0243    5.8294    0.0000 C   0  0
   17.0243    5.0000    0.0000 O   0  0
   16.3070    6.2440    0.0000 C   0  0
   15.2867    6.9614    0.0000 C   0  0
   18.8739    8.2029    0.0000 O   0  0
   19.4596    8.7888    0.0000 C   0  0
   19.4596    9.6172    0.0000 C   0  0
   20.1771    8.3745    0.0000 O   0  0
   15.5841    5.8294    0.0000 C   0  0
   14.8611    6.2440    0.0000 C   0  0
   14.1381    5.8294    0.0000 C   0  0
   13.4150    6.2440    0.0000 C   0  0
   12.6920    5.8294    0.0000 C   0  0
   11.9690    6.2440    0.0000 C   0  0
   11.2460    5.8294    0.0000 C   0  0
   10.5230    5.8294    0.0000 C   0  0
    9.8000    6.2440    0.0000 C   0  0
    9.0770    5.8294    0.0000 C   0  0
    8.3540    6.2440    0.0000 C   0  0
    7.6310    5.8294    0.0000 C   0  0
    6.9079    6.2440    0.0000 C   0  0
    6.1849    5.8294    0.0000 C   0  0
   14.5638    7.3745    0.0000 C   0  0
   13.8408    6.9614    0.0000 C   0  0
   13.1178    7.3745    0.0000 C   0  0
   12.3948    6.9614    0.0000 C   0  0
   11.6718    7.3745    0.0000 C   0  0
   10.9488    6.9614    0.0000 C   0  0
   10.2258    7.3745    0.0000 C   0  0
    9.5027    6.9614    0.0000 C   0  0
    8.7797    7.3745    0.0000 C   0  0
    8.0567    6.9614    0.0000 C   0  0
    7.3337    7.3745    0.0000 C   0  0
    6.6107    6.9614    0.0000 C   0  0
    5.8877    7.3745    0.0000 C   0  0
    5.1647    6.9614    0.0000 C   0  0
   18.7372   10.0315    0.0000 C   0  0
   18.0142    9.6173    0.0000 C   0  0
   17.2912   10.0315    0.0000 C   0  0
   16.5682    9.6173    0.0000 C   0  0
   15.8452   10.0315    0.0000 C   0  0
   15.1221    9.6173    0.0000 C   0  0
   14.3991   10.0315    0.0000 C   0  0
   13.6761    9.6173    0.0000 C   0  0
   12.9531    9.6173    0.0000 C   0  0
   12.2301   10.0315    0.0000 C   0  0
   11.5071    9.6173    0.0000 C   0  0
   10.7841    9.6173    0.0000 C   0  0
   10.0611   10.0315    0.0000 C   0  0
    9.3381    9.6173    0.0000 C   0  0
    8.6151    9.6173    0.0000 C   0  0
    7.8920   10.0315    0.0000 C   0  0
    7.1690    9.6173    0.0000 C   0  0
    6.4460   10.0315    0.0000 C   0  0
    5.7230    9.6173    0.0000 C   0  0
    5.0000   10.0315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010369

> <Synonyms>
LMGL03010369

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010369

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23127

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8152    7.3644    0.0000 C   0  0
   18.1007    6.9531    0.0000 C   0  0  1  0  0  0
   17.3864    7.3644    0.0000 C   0  0
   16.6719    6.9531    0.0000 O   0  0
   15.9576    7.3644    0.0000 C   0  0
   15.9576    8.1901    0.0000 O   0  0
   17.6878    6.2387    0.0000 O   0  0
   16.9734    5.8258    0.0000 C   0  0
   16.9734    5.0000    0.0000 O   0  0
   16.2592    6.2387    0.0000 C   0  0
   15.2432    6.9531    0.0000 C   0  0
   18.8152    8.1894    0.0000 O   0  0
   19.3985    8.7728    0.0000 C   0  0
   19.3985    9.5977    0.0000 C   0  0
   20.1129    8.3602    0.0000 O   0  0
   15.5393    5.8258    0.0000 C   0  0
   14.8194    6.2387    0.0000 C   0  0
   14.0994    5.8258    0.0000 C   0  0
   13.3795    6.2387    0.0000 C   0  0
   12.6595    5.8258    0.0000 C   0  0
   11.9396    6.2387    0.0000 C   0  0
   11.2196    5.8258    0.0000 C   0  0
   10.4996    6.2387    0.0000 C   0  0
    9.7797    5.8258    0.0000 C   0  0
    9.0597    6.2387    0.0000 C   0  0
    8.3398    5.8258    0.0000 C   0  0
    7.6198    6.2387    0.0000 C   0  0
    6.8999    5.8258    0.0000 C   0  0
    6.1799    6.2387    0.0000 C   0  0
   14.5234    7.3644    0.0000 C   0  0
   13.8034    6.9531    0.0000 C   0  0
   13.0835    7.3644    0.0000 C   0  0
   12.3635    6.9531    0.0000 C   0  0
   11.6436    7.3644    0.0000 C   0  0
   10.9236    6.9531    0.0000 C   0  0
   10.2037    7.3644    0.0000 C   0  0
    9.4837    6.9531    0.0000 C   0  0
    8.7638    7.3644    0.0000 C   0  0
    8.0438    6.9531    0.0000 C   0  0
    7.3239    7.3644    0.0000 C   0  0
    6.6039    6.9531    0.0000 C   0  0
    5.8839    7.3644    0.0000 C   0  0
    5.1640    6.9531    0.0000 C   0  0
   18.6791   10.0102    0.0000 C   0  0
   17.9592    9.5978    0.0000 C   0  0
   17.2392   10.0102    0.0000 C   0  0
   16.5193    9.5978    0.0000 C   0  0
   15.7993   10.0102    0.0000 C   0  0
   15.0794    9.5978    0.0000 C   0  0
   14.3594   10.0102    0.0000 C   0  0
   13.6394    9.5978    0.0000 C   0  0
   12.9195   10.0102    0.0000 C   0  0
   12.1995    9.5978    0.0000 C   0  0
   11.4796   10.0102    0.0000 C   0  0
   10.7596   10.0102    0.0000 C   0  0
   10.0397    9.5978    0.0000 C   0  0
    9.3197   10.0102    0.0000 C   0  0
    8.5998   10.0102    0.0000 C   0  0
    7.8798    9.5978    0.0000 C   0  0
    7.1599   10.0102    0.0000 C   0  0
    6.4399    9.5978    0.0000 C   0  0
    5.7200   10.0102    0.0000 C   0  0
    5.0000    9.5978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010370

> <Synonyms>
LMGL03010370

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010370

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
23128

> <Molecular_Formula>
C57H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.2200    7.3846    0.0000 C   0  0
   19.4994    6.9698    0.0000 C   0  0  1  0  0  0
   18.7790    7.3846    0.0000 C   0  0
   18.0584    6.9698    0.0000 O   0  0
   17.3380    7.3846    0.0000 C   0  0
   17.3380    8.2173    0.0000 O   0  0
   19.0830    6.2493    0.0000 O   0  0
   18.3625    5.8329    0.0000 C   0  0
   18.3625    5.0000    0.0000 O   0  0
   17.6422    6.2493    0.0000 C   0  0
   16.6176    6.9698    0.0000 C   0  0
   20.2200    8.2166    0.0000 O   0  0
   20.8083    8.8050    0.0000 C   0  0
   20.8083    9.6370    0.0000 C   0  0
   21.5288    8.3889    0.0000 O   0  0
   16.9162    5.8329    0.0000 C   0  0
   16.1901    6.2493    0.0000 C   0  0
   15.4640    5.8329    0.0000 C   0  0
   14.7379    6.2493    0.0000 C   0  0
   14.0118    5.8329    0.0000 C   0  0
   13.2856    6.2493    0.0000 C   0  0
   12.5595    5.8329    0.0000 C   0  0
   11.8334    5.8329    0.0000 C   0  0
   11.1073    6.2493    0.0000 C   0  0
   10.3812    5.8329    0.0000 C   0  0
    9.6551    5.8329    0.0000 C   0  0
    8.9290    6.2493    0.0000 C   0  0
    8.2029    5.8329    0.0000 C   0  0
    7.4768    5.8329    0.0000 C   0  0
    6.7507    6.2493    0.0000 C   0  0
    6.0246    5.8329    0.0000 C   0  0
   15.8916    7.3846    0.0000 C   0  0
   15.1655    6.9698    0.0000 C   0  0
   14.4393    7.3846    0.0000 C   0  0
   13.7132    6.9698    0.0000 C   0  0
   12.9871    7.3846    0.0000 C   0  0
   12.2610    6.9698    0.0000 C   0  0
   11.5349    7.3846    0.0000 C   0  0
   10.8088    6.9698    0.0000 C   0  0
   10.0827    7.3846    0.0000 C   0  0
    9.3566    6.9698    0.0000 C   0  0
    8.6305    7.3846    0.0000 C   0  0
    7.9044    6.9698    0.0000 C   0  0
    7.1783    7.3846    0.0000 C   0  0
    6.4522    6.9698    0.0000 C   0  0
    5.7261    7.3846    0.0000 C   0  0
    5.0000    6.9698    0.0000 C   0  0
   20.0828   10.0530    0.0000 C   0  0
   19.3567    9.6371    0.0000 C   0  0
   18.6306   10.0530    0.0000 C   0  0
   17.9045    9.6371    0.0000 C   0  0
   17.1784   10.0530    0.0000 C   0  0
   16.4523    9.6371    0.0000 C   0  0
   15.7262   10.0530    0.0000 C   0  0
   15.0001   10.0530    0.0000 C   0  0
   14.2740    9.6371    0.0000 C   0  0
   13.5479   10.0530    0.0000 C   0  0
   12.8217   10.0530    0.0000 C   0  0
   12.0956    9.6371    0.0000 C   0  0
   11.3695   10.0530    0.0000 C   0  0
   10.6434   10.0530    0.0000 C   0  0
    9.9173    9.6371    0.0000 C   0  0
    9.1912   10.0530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010372

> <Synonyms>
LMGL03010372

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010372

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23129

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.2198    7.3846    0.0000 C   0  0
   19.4992    6.9697    0.0000 C   0  0  1  0  0  0
   18.7788    7.3846    0.0000 C   0  0
   18.0582    6.9697    0.0000 O   0  0
   17.3378    7.3846    0.0000 C   0  0
   17.3378    8.2173    0.0000 O   0  0
   19.0828    6.2493    0.0000 O   0  0
   18.3623    5.8329    0.0000 C   0  0
   18.3623    5.0000    0.0000 O   0  0
   17.6420    6.2493    0.0000 C   0  0
   16.6174    6.9697    0.0000 C   0  0
   20.2198    8.2166    0.0000 O   0  0
   20.8081    8.8049    0.0000 C   0  0
   20.8081    9.6369    0.0000 C   0  0
   21.5286    8.3888    0.0000 O   0  0
   16.9160    5.8329    0.0000 C   0  0
   16.1899    6.2493    0.0000 C   0  0
   15.4638    5.8329    0.0000 C   0  0
   14.7377    6.2493    0.0000 C   0  0
   14.0116    5.8329    0.0000 C   0  0
   13.2855    6.2493    0.0000 C   0  0
   12.5594    5.8329    0.0000 C   0  0
   11.8333    5.8329    0.0000 C   0  0
   11.1072    6.2493    0.0000 C   0  0
   10.3812    5.8329    0.0000 C   0  0
    9.6551    5.8329    0.0000 C   0  0
    8.9290    6.2493    0.0000 C   0  0
    8.2029    5.8329    0.0000 C   0  0
    7.4768    6.2493    0.0000 C   0  0
    6.7507    5.8329    0.0000 C   0  0
    6.0246    6.2493    0.0000 C   0  0
   15.8914    7.3846    0.0000 C   0  0
   15.1653    6.9697    0.0000 C   0  0
   14.4392    7.3846    0.0000 C   0  0
   13.7131    6.9697    0.0000 C   0  0
   12.9870    7.3846    0.0000 C   0  0
   12.2609    6.9697    0.0000 C   0  0
   11.5348    7.3846    0.0000 C   0  0
   10.8087    7.3846    0.0000 C   0  0
   10.0827    6.9697    0.0000 C   0  0
    9.3566    7.3846    0.0000 C   0  0
    8.6305    6.9697    0.0000 C   0  0
    7.9044    7.3846    0.0000 C   0  0
    7.1783    6.9697    0.0000 C   0  0
    6.4522    7.3846    0.0000 C   0  0
    5.7261    6.9697    0.0000 C   0  0
    5.0000    7.3846    0.0000 C   0  0
   20.0826   10.0529    0.0000 C   0  0
   19.3565    9.6370    0.0000 C   0  0
   18.6304   10.0529    0.0000 C   0  0
   17.9043    9.6370    0.0000 C   0  0
   17.1782   10.0529    0.0000 C   0  0
   16.4521    9.6370    0.0000 C   0  0
   15.7260   10.0529    0.0000 C   0  0
   14.9999   10.0529    0.0000 C   0  0
   14.2738    9.6370    0.0000 C   0  0
   13.5477   10.0529    0.0000 C   0  0
   12.8216   10.0529    0.0000 C   0  0
   12.0955    9.6370    0.0000 C   0  0
   11.3695   10.0529    0.0000 C   0  0
   10.6434   10.0529    0.0000 C   0  0
    9.9173    9.6370    0.0000 C   0  0
    9.1912   10.0529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010373

> <Synonyms>
LMGL03010373

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010373

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23130

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7630    7.3593    0.0000 C   0  0
   19.0500    6.9488    0.0000 C   0  0  1  0  0  0
   18.3373    7.3593    0.0000 C   0  0
   17.6243    6.9488    0.0000 O   0  0
   16.9116    7.3593    0.0000 C   0  0
   16.9116    8.1832    0.0000 O   0  0
   18.6380    6.2360    0.0000 O   0  0
   17.9252    5.8240    0.0000 C   0  0
   17.9252    5.0000    0.0000 O   0  0
   17.2125    6.2360    0.0000 C   0  0
   16.1988    6.9488    0.0000 C   0  0
   19.7630    8.1825    0.0000 O   0  0
   20.3449    8.7645    0.0000 C   0  0
   20.3449    9.5877    0.0000 C   0  0
   21.0578    8.3529    0.0000 O   0  0
   16.4942    5.8240    0.0000 C   0  0
   15.7758    6.2360    0.0000 C   0  0
   15.0574    5.8240    0.0000 C   0  0
   14.3390    6.2360    0.0000 C   0  0
   13.6206    5.8240    0.0000 C   0  0
   12.9023    6.2360    0.0000 C   0  0
   12.1839    5.8240    0.0000 C   0  0
   11.4655    6.2360    0.0000 C   0  0
   10.7471    5.8240    0.0000 C   0  0
   10.0287    6.2360    0.0000 C   0  0
    9.3103    5.8240    0.0000 C   0  0
    8.5919    6.2360    0.0000 C   0  0
    7.8735    5.8240    0.0000 C   0  0
    7.1552    6.2360    0.0000 C   0  0
    6.4368    5.8240    0.0000 C   0  0
    5.7184    6.2360    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4805    7.3593    0.0000 C   0  0
   14.7621    6.9488    0.0000 C   0  0
   14.0437    7.3593    0.0000 C   0  0
   13.3253    6.9488    0.0000 C   0  0
   12.6069    7.3593    0.0000 C   0  0
   11.8885    6.9488    0.0000 C   0  0
   11.1701    7.3593    0.0000 C   0  0
   10.4518    7.3593    0.0000 C   0  0
    9.7334    6.9488    0.0000 C   0  0
    9.0150    7.3593    0.0000 C   0  0
    8.2966    6.9488    0.0000 C   0  0
    7.5782    7.3593    0.0000 C   0  0
    6.8598    6.9488    0.0000 C   0  0
    6.1414    7.3593    0.0000 C   0  0
    5.4230    6.9488    0.0000 C   0  0
   19.6272    9.9993    0.0000 C   0  0
   18.9088    9.5878    0.0000 C   0  0
   18.1904    9.9993    0.0000 C   0  0
   17.4720    9.5878    0.0000 C   0  0
   16.7536    9.9993    0.0000 C   0  0
   16.0352    9.5878    0.0000 C   0  0
   15.3168    9.9993    0.0000 C   0  0
   14.5984    9.5878    0.0000 C   0  0
   13.8801    9.9993    0.0000 C   0  0
   13.1617    9.5878    0.0000 C   0  0
   12.4433    9.9993    0.0000 C   0  0
   11.7249    9.5878    0.0000 C   0  0
   11.0065    9.9993    0.0000 C   0  0
   10.2881    9.5878    0.0000 C   0  0
    9.5697    9.9993    0.0000 C   0  0
    8.8514    9.5878    0.0000 C   0  0
    8.1330    9.9993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010374

> <Synonyms>
LMGL03010374

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010374

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23131

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.4627    7.3795    0.0000 C   0  0
   18.7436    6.9655    0.0000 C   0  0  1  0  0  0
   18.0248    7.3795    0.0000 C   0  0
   17.3057    6.9655    0.0000 O   0  0
   16.5869    7.3795    0.0000 C   0  0
   16.5869    8.2104    0.0000 O   0  0
   18.3281    6.2466    0.0000 O   0  0
   17.6092    5.8311    0.0000 C   0  0
   17.6092    5.0000    0.0000 O   0  0
   16.8904    6.2466    0.0000 C   0  0
   15.8680    6.9655    0.0000 C   0  0
   19.4627    8.2097    0.0000 O   0  0
   20.0497    8.7968    0.0000 C   0  0
   20.0497    9.6270    0.0000 C   0  0
   20.7687    8.3816    0.0000 O   0  0
   16.1660    5.8311    0.0000 C   0  0
   15.4414    6.2466    0.0000 C   0  0
   14.7169    5.8311    0.0000 C   0  0
   13.9923    6.2466    0.0000 C   0  0
   13.2678    5.8311    0.0000 C   0  0
   12.5433    6.2466    0.0000 C   0  0
   11.8187    5.8311    0.0000 C   0  0
   11.0942    5.8311    0.0000 C   0  0
   10.3696    6.2466    0.0000 C   0  0
    9.6451    5.8311    0.0000 C   0  0
    8.9206    5.8311    0.0000 C   0  0
    8.1960    6.2466    0.0000 C   0  0
    7.4715    5.8311    0.0000 C   0  0
    6.7469    5.8311    0.0000 C   0  0
    6.0224    6.2466    0.0000 C   0  0
    5.2979    5.8311    0.0000 C   0  0
   15.1436    7.3795    0.0000 C   0  0
   14.4190    6.9655    0.0000 C   0  0
   13.6945    7.3795    0.0000 C   0  0
   12.9699    6.9655    0.0000 C   0  0
   12.2454    7.3795    0.0000 C   0  0
   11.5209    6.9655    0.0000 C   0  0
   10.7963    7.3795    0.0000 C   0  0
   10.0718    7.3795    0.0000 C   0  0
    9.3472    6.9655    0.0000 C   0  0
    8.6227    7.3795    0.0000 C   0  0
    7.8982    7.3795    0.0000 C   0  0
    7.1736    6.9655    0.0000 C   0  0
    6.4491    7.3795    0.0000 C   0  0
    5.7245    6.9655    0.0000 C   0  0
    5.0000    7.3795    0.0000 C   0  0
   19.3258   10.0421    0.0000 C   0  0
   18.6012    9.6271    0.0000 C   0  0
   17.8767   10.0421    0.0000 C   0  0
   17.1521    9.6271    0.0000 C   0  0
   16.4276   10.0421    0.0000 C   0  0
   15.7031    9.6271    0.0000 C   0  0
   14.9785   10.0421    0.0000 C   0  0
   14.2540    9.6271    0.0000 C   0  0
   13.5294   10.0421    0.0000 C   0  0
   12.8049    9.6271    0.0000 C   0  0
   12.0804   10.0421    0.0000 C   0  0
   11.3558    9.6271    0.0000 C   0  0
   10.6313   10.0421    0.0000 C   0  0
    9.9067    9.6271    0.0000 C   0  0
    9.1822   10.0421    0.0000 C   0  0
    8.4577    9.6271    0.0000 C   0  0
    7.7331   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010375

> <Synonyms>
LMGL03010375

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010375

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23132

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.0901    7.3643    0.0000 C   0  0
   19.3756    6.9529    0.0000 C   0  0  1  0  0  0
   18.6614    7.3643    0.0000 C   0  0
   17.9469    6.9529    0.0000 O   0  0
   17.2327    7.3643    0.0000 C   0  0
   17.2327    8.1899    0.0000 O   0  0
   18.9627    6.2386    0.0000 O   0  0
   18.2484    5.8258    0.0000 C   0  0
   18.2484    5.0000    0.0000 O   0  0
   17.5342    6.2386    0.0000 C   0  0
   16.5184    6.9529    0.0000 C   0  0
   20.0901    8.1892    0.0000 O   0  0
   20.6733    8.7725    0.0000 C   0  0
   20.6733    9.5974    0.0000 C   0  0
   21.3877    8.3600    0.0000 O   0  0
   16.8144    5.8258    0.0000 C   0  0
   16.0945    6.2386    0.0000 C   0  0
   15.3746    5.8258    0.0000 C   0  0
   14.6547    6.2386    0.0000 C   0  0
   13.9348    5.8258    0.0000 C   0  0
   13.2149    6.2386    0.0000 C   0  0
   12.4950    5.8258    0.0000 C   0  0
   11.7751    5.8258    0.0000 C   0  0
   11.0552    6.2386    0.0000 C   0  0
   10.3353    5.8258    0.0000 C   0  0
    9.6154    5.8258    0.0000 C   0  0
    8.8955    6.2386    0.0000 C   0  0
    8.1756    5.8258    0.0000 C   0  0
    7.4557    6.2386    0.0000 C   0  0
    6.7358    5.8258    0.0000 C   0  0
    6.0159    6.2386    0.0000 C   0  0
   15.7986    7.3643    0.0000 C   0  0
   15.0787    6.9529    0.0000 C   0  0
   14.3587    7.3643    0.0000 C   0  0
   13.6388    6.9529    0.0000 C   0  0
   12.9189    7.3643    0.0000 C   0  0
   12.1990    6.9529    0.0000 C   0  0
   11.4791    7.3643    0.0000 C   0  0
   10.7592    6.9529    0.0000 C   0  0
   10.0393    7.3643    0.0000 C   0  0
    9.3194    6.9529    0.0000 C   0  0
    8.5995    7.3643    0.0000 C   0  0
    7.8796    6.9529    0.0000 C   0  0
    7.1597    7.3643    0.0000 C   0  0
    6.4398    6.9529    0.0000 C   0  0
    5.7199    7.3643    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
   19.9540   10.0098    0.0000 C   0  0
   19.2341    9.5975    0.0000 C   0  0
   18.5142   10.0098    0.0000 C   0  0
   17.7943    9.5975    0.0000 C   0  0
   17.0744   10.0098    0.0000 C   0  0
   16.3545    9.5975    0.0000 C   0  0
   15.6346   10.0098    0.0000 C   0  0
   14.9147    9.5975    0.0000 C   0  0
   14.1948   10.0098    0.0000 C   0  0
   13.4749    9.5975    0.0000 C   0  0
   12.7550   10.0098    0.0000 C   0  0
   12.0351    9.5975    0.0000 C   0  0
   11.3152   10.0098    0.0000 C   0  0
   10.5953    9.5975    0.0000 C   0  0
    9.8753   10.0098    0.0000 C   0  0
    9.1554    9.5975    0.0000 C   0  0
    8.4355   10.0098    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010376

> <Synonyms>
LMGL03010376

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010376

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23133

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.0899    7.3643    0.0000 C   0  0
   19.3754    6.9529    0.0000 C   0  0  1  0  0  0
   18.6612    7.3643    0.0000 C   0  0
   17.9467    6.9529    0.0000 O   0  0
   17.2325    7.3643    0.0000 C   0  0
   17.2325    8.1898    0.0000 O   0  0
   18.9625    6.2386    0.0000 O   0  0
   18.2482    5.8258    0.0000 C   0  0
   18.2482    5.0000    0.0000 O   0  0
   17.5340    6.2386    0.0000 C   0  0
   16.5182    6.9529    0.0000 C   0  0
   20.0899    8.1891    0.0000 O   0  0
   20.6731    8.7724    0.0000 C   0  0
   20.6731    9.5973    0.0000 C   0  0
   21.3875    8.3599    0.0000 O   0  0
   16.8143    5.8258    0.0000 C   0  0
   16.0944    6.2386    0.0000 C   0  0
   15.3745    5.8258    0.0000 C   0  0
   14.6546    6.2386    0.0000 C   0  0
   13.9347    5.8258    0.0000 C   0  0
   13.2148    6.2386    0.0000 C   0  0
   12.4949    5.8258    0.0000 C   0  0
   11.7750    5.8258    0.0000 C   0  0
   11.0551    6.2386    0.0000 C   0  0
   10.3352    5.8258    0.0000 C   0  0
    9.6153    6.2386    0.0000 C   0  0
    8.8954    5.8258    0.0000 C   0  0
    8.1755    6.2386    0.0000 C   0  0
    7.4556    5.8258    0.0000 C   0  0
    6.7357    6.2386    0.0000 C   0  0
    6.0158    5.8258    0.0000 C   0  0
   15.7984    7.3643    0.0000 C   0  0
   15.0785    6.9529    0.0000 C   0  0
   14.3586    7.3643    0.0000 C   0  0
   13.6387    6.9529    0.0000 C   0  0
   12.9188    7.3643    0.0000 C   0  0
   12.1989    6.9529    0.0000 C   0  0
   11.4790    7.3643    0.0000 C   0  0
   10.7591    7.3643    0.0000 C   0  0
   10.0393    6.9529    0.0000 C   0  0
    9.3194    7.3643    0.0000 C   0  0
    8.5995    6.9529    0.0000 C   0  0
    7.8796    7.3643    0.0000 C   0  0
    7.1597    6.9529    0.0000 C   0  0
    6.4398    7.3643    0.0000 C   0  0
    5.7199    6.9529    0.0000 C   0  0
    5.0000    7.3643    0.0000 C   0  0
   19.9538   10.0098    0.0000 C   0  0
   19.2339    9.5974    0.0000 C   0  0
   18.5140   10.0098    0.0000 C   0  0
   17.7941    9.5974    0.0000 C   0  0
   17.0742   10.0098    0.0000 C   0  0
   16.3543    9.5974    0.0000 C   0  0
   15.6344   10.0098    0.0000 C   0  0
   14.9145    9.5974    0.0000 C   0  0
   14.1946   10.0098    0.0000 C   0  0
   13.4747    9.5974    0.0000 C   0  0
   12.7549   10.0098    0.0000 C   0  0
   12.0350    9.5974    0.0000 C   0  0
   11.3151   10.0098    0.0000 C   0  0
   10.5952    9.5974    0.0000 C   0  0
    9.8753   10.0098    0.0000 C   0  0
    9.1554    9.5974    0.0000 C   0  0
    8.4355   10.0098    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010377

> <Synonyms>
LMGL03010377

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010377

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23134

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7322    7.3544    0.0000 C   0  0
   19.0207    6.9448    0.0000 C   0  0  1  0  0  0
   18.3095    7.3544    0.0000 C   0  0
   17.5980    6.9448    0.0000 O   0  0
   16.8868    7.3544    0.0000 C   0  0
   16.8868    8.1765    0.0000 O   0  0
   18.6096    6.2335    0.0000 O   0  0
   17.8983    5.8223    0.0000 C   0  0
   17.8983    5.0000    0.0000 O   0  0
   17.1871    6.2335    0.0000 C   0  0
   16.1754    6.9448    0.0000 C   0  0
   19.7322    8.1758    0.0000 O   0  0
   20.3130    8.7567    0.0000 C   0  0
   20.3130    9.5781    0.0000 C   0  0
   21.0244    8.3459    0.0000 O   0  0
   16.4703    5.8223    0.0000 C   0  0
   15.7534    6.2335    0.0000 C   0  0
   15.0365    5.8223    0.0000 C   0  0
   14.3196    6.2335    0.0000 C   0  0
   13.6027    5.8223    0.0000 C   0  0
   12.8858    6.2335    0.0000 C   0  0
   12.1689    5.8223    0.0000 C   0  0
   11.4520    6.2335    0.0000 C   0  0
   10.7351    5.8223    0.0000 C   0  0
   10.0182    6.2335    0.0000 C   0  0
    9.3013    5.8223    0.0000 C   0  0
    8.5845    6.2335    0.0000 C   0  0
    7.8676    5.8223    0.0000 C   0  0
    7.1507    6.2335    0.0000 C   0  0
    6.4338    5.8223    0.0000 C   0  0
    5.7169    6.2335    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   15.4586    7.3544    0.0000 C   0  0
   14.7418    6.9448    0.0000 C   0  0
   14.0249    7.3544    0.0000 C   0  0
   13.3080    6.9448    0.0000 C   0  0
   12.5911    7.3544    0.0000 C   0  0
   11.8742    6.9448    0.0000 C   0  0
   11.1573    7.3544    0.0000 C   0  0
   10.4404    6.9448    0.0000 C   0  0
    9.7235    7.3544    0.0000 C   0  0
    9.0066    6.9448    0.0000 C   0  0
    8.2897    7.3544    0.0000 C   0  0
    7.5728    6.9448    0.0000 C   0  0
    6.8560    7.3544    0.0000 C   0  0
    6.1391    6.9448    0.0000 C   0  0
    5.4222    7.3544    0.0000 C   0  0
   19.5967    9.9889    0.0000 C   0  0
   18.8798    9.5782    0.0000 C   0  0
   18.1629    9.9889    0.0000 C   0  0
   17.4460    9.5782    0.0000 C   0  0
   16.7291    9.9889    0.0000 C   0  0
   16.0122    9.5782    0.0000 C   0  0
   15.2954    9.9889    0.0000 C   0  0
   14.5785    9.5782    0.0000 C   0  0
   13.8616    9.9889    0.0000 C   0  0
   13.1447    9.5782    0.0000 C   0  0
   12.4278    9.9889    0.0000 C   0  0
   11.7109    9.5782    0.0000 C   0  0
   10.9940    9.9889    0.0000 C   0  0
   10.2771    9.5782    0.0000 C   0  0
    9.5602    9.9889    0.0000 C   0  0
    8.8433    9.5782    0.0000 C   0  0
    8.1264    9.9889    0.0000 C   0  0
    7.4096    9.5782    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010379

> <Synonyms>
LMGL03010379

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010379

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23135

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4300    7.3741    0.0000 C   0  0
   18.7125    6.9611    0.0000 C   0  0  1  0  0  0
   17.9953    7.3741    0.0000 C   0  0
   17.2778    6.9611    0.0000 O   0  0
   16.5606    7.3741    0.0000 C   0  0
   16.5606    8.2031    0.0000 O   0  0
   18.2979    6.2438    0.0000 O   0  0
   17.5806    5.8292    0.0000 C   0  0
   17.5806    5.0000    0.0000 O   0  0
   16.8635    6.2438    0.0000 C   0  0
   15.8434    6.9611    0.0000 C   0  0
   19.4300    8.2024    0.0000 O   0  0
   20.0156    8.7882    0.0000 C   0  0
   20.0156    9.6165    0.0000 C   0  0
   20.7330    8.3739    0.0000 O   0  0
   16.1407    5.8292    0.0000 C   0  0
   15.4178    6.2438    0.0000 C   0  0
   14.6949    5.8292    0.0000 C   0  0
   13.9720    6.2438    0.0000 C   0  0
   13.2491    5.8292    0.0000 C   0  0
   12.5262    6.2438    0.0000 C   0  0
   11.8033    5.8292    0.0000 C   0  0
   11.0804    5.8292    0.0000 C   0  0
   10.3575    6.2438    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    5.8292    0.0000 C   0  0
    8.1888    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    5.8292    0.0000 C   0  0
    6.0201    6.2438    0.0000 C   0  0
    5.2972    5.8292    0.0000 C   0  0
   15.1206    7.3741    0.0000 C   0  0
   14.3977    6.9611    0.0000 C   0  0
   13.6748    7.3741    0.0000 C   0  0
   12.9519    6.9611    0.0000 C   0  0
   12.2290    7.3741    0.0000 C   0  0
   11.5061    6.9611    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    7.3741    0.0000 C   0  0
    9.3374    6.9611    0.0000 C   0  0
    8.6145    7.3741    0.0000 C   0  0
    7.8916    6.9611    0.0000 C   0  0
    7.1687    7.3741    0.0000 C   0  0
    6.4458    6.9611    0.0000 C   0  0
    5.7229    7.3741    0.0000 C   0  0
    5.0000    6.9611    0.0000 C   0  0
   19.2933   10.0307    0.0000 C   0  0
   18.5704    9.6166    0.0000 C   0  0
   17.8475   10.0307    0.0000 C   0  0
   17.1246    9.6166    0.0000 C   0  0
   16.4017   10.0307    0.0000 C   0  0
   15.6788    9.6166    0.0000 C   0  0
   14.9559   10.0307    0.0000 C   0  0
   14.2330    9.6166    0.0000 C   0  0
   13.5101   10.0307    0.0000 C   0  0
   12.7872    9.6166    0.0000 C   0  0
   12.0643   10.0307    0.0000 C   0  0
   11.3414    9.6166    0.0000 C   0  0
   10.6185   10.0307    0.0000 C   0  0
    9.8956    9.6166    0.0000 C   0  0
    9.1727   10.0307    0.0000 C   0  0
    8.4498    9.6166    0.0000 C   0  0
    7.7269   10.0307    0.0000 C   0  0
    7.0040    9.6166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010380

> <Synonyms>
LMGL03010380

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010380

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23136

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4297    7.3741    0.0000 C   0  0
   18.7123    6.9610    0.0000 C   0  0  1  0  0  0
   17.9951    7.3741    0.0000 C   0  0
   17.2776    6.9610    0.0000 O   0  0
   16.5605    7.3741    0.0000 C   0  0
   16.5605    8.2031    0.0000 O   0  0
   18.2977    6.2438    0.0000 O   0  0
   17.5805    5.8292    0.0000 C   0  0
   17.5805    5.0000    0.0000 O   0  0
   16.8633    6.2438    0.0000 C   0  0
   15.8432    6.9610    0.0000 C   0  0
   19.4297    8.2024    0.0000 O   0  0
   20.0154    8.7881    0.0000 C   0  0
   20.0154    9.6164    0.0000 C   0  0
   20.7328    8.3739    0.0000 O   0  0
   16.1405    5.8292    0.0000 C   0  0
   15.4176    6.2438    0.0000 C   0  0
   14.6947    5.8292    0.0000 C   0  0
   13.9718    6.2438    0.0000 C   0  0
   13.2490    5.8292    0.0000 C   0  0
   12.5261    6.2438    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    5.8292    0.0000 C   0  0
   10.3574    6.2438    0.0000 C   0  0
    9.6345    5.8292    0.0000 C   0  0
    8.9116    5.8292    0.0000 C   0  0
    8.1887    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
    5.2972    6.2438    0.0000 C   0  0
   15.1204    7.3741    0.0000 C   0  0
   14.3975    6.9610    0.0000 C   0  0
   13.6747    7.3741    0.0000 C   0  0
   12.9518    6.9610    0.0000 C   0  0
   12.2289    7.3741    0.0000 C   0  0
   11.5060    6.9610    0.0000 C   0  0
   10.7831    7.3741    0.0000 C   0  0
   10.0602    7.3741    0.0000 C   0  0
    9.3373    6.9610    0.0000 C   0  0
    8.6144    7.3741    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9610    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9610    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2931   10.0306    0.0000 C   0  0
   18.5702    9.6165    0.0000 C   0  0
   17.8473   10.0306    0.0000 C   0  0
   17.1244    9.6165    0.0000 C   0  0
   16.4015   10.0306    0.0000 C   0  0
   15.6787    9.6165    0.0000 C   0  0
   14.9558   10.0306    0.0000 C   0  0
   14.2329    9.6165    0.0000 C   0  0
   13.5100   10.0306    0.0000 C   0  0
   12.7871    9.6165    0.0000 C   0  0
   12.0642   10.0306    0.0000 C   0  0
   11.3413    9.6165    0.0000 C   0  0
   10.6184   10.0306    0.0000 C   0  0
    9.8956    9.6165    0.0000 C   0  0
    9.1727   10.0306    0.0000 C   0  0
    8.4498    9.6165    0.0000 C   0  0
    7.7269   10.0306    0.0000 C   0  0
    7.0040    9.6165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010381

> <Synonyms>
LMGL03010381

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010381

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23137

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7935    7.3642    0.0000 C   0  0
   19.0790    6.9529    0.0000 C   0  0  1  0  0  0
   18.3648    7.3642    0.0000 C   0  0
   17.6504    6.9529    0.0000 O   0  0
   16.9362    7.3642    0.0000 C   0  0
   16.9362    8.1897    0.0000 O   0  0
   18.6662    6.2386    0.0000 O   0  0
   17.9519    5.8258    0.0000 C   0  0
   17.9519    5.0000    0.0000 O   0  0
   17.2377    6.2386    0.0000 C   0  0
   16.2219    6.9529    0.0000 C   0  0
   19.7935    8.1890    0.0000 O   0  0
   20.3767    8.7723    0.0000 C   0  0
   20.3767    9.5972    0.0000 C   0  0
   21.0911    8.3598    0.0000 O   0  0
   16.5180    5.8258    0.0000 C   0  0
   15.7981    6.2386    0.0000 C   0  0
   15.0782    5.8258    0.0000 C   0  0
   14.3584    6.2386    0.0000 C   0  0
   13.6385    5.8258    0.0000 C   0  0
   12.9186    6.2386    0.0000 C   0  0
   12.1987    5.8258    0.0000 C   0  0
   11.4789    6.2386    0.0000 C   0  0
   10.7590    5.8258    0.0000 C   0  0
   10.0391    6.2386    0.0000 C   0  0
    9.3192    5.8258    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8795    5.8258    0.0000 C   0  0
    7.1596    6.2386    0.0000 C   0  0
    6.4397    5.8258    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   15.5022    7.3642    0.0000 C   0  0
   14.7823    6.9529    0.0000 C   0  0
   14.0624    7.3642    0.0000 C   0  0
   13.3425    6.9529    0.0000 C   0  0
   12.6227    7.3642    0.0000 C   0  0
   11.9028    6.9529    0.0000 C   0  0
   11.1829    7.3642    0.0000 C   0  0
   10.4630    7.3642    0.0000 C   0  0
    9.7432    6.9529    0.0000 C   0  0
    9.0233    7.3642    0.0000 C   0  0
    8.3034    6.9529    0.0000 C   0  0
    7.5835    7.3642    0.0000 C   0  0
    6.8637    6.9529    0.0000 C   0  0
    6.1438    7.3642    0.0000 C   0  0
   19.6574   10.0096    0.0000 C   0  0
   18.9375    9.5973    0.0000 C   0  0
   18.2177   10.0096    0.0000 C   0  0
   17.4978    9.5973    0.0000 C   0  0
   16.7779   10.0096    0.0000 C   0  0
   16.0581    9.5973    0.0000 C   0  0
   15.3382   10.0096    0.0000 C   0  0
   14.6183    9.5973    0.0000 C   0  0
   13.8984   10.0096    0.0000 C   0  0
   13.1786   10.0096    0.0000 C   0  0
   12.4587    9.5973    0.0000 C   0  0
   11.7388   10.0096    0.0000 C   0  0
   11.0189    9.5973    0.0000 C   0  0
   10.2991   10.0096    0.0000 C   0  0
    9.5792    9.5973    0.0000 C   0  0
    8.8593   10.0096    0.0000 C   0  0
    8.1394    9.5973    0.0000 C   0  0
    7.4196   10.0096    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010384

> <Synonyms>
LMGL03010384

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010384

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23138

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4301    7.3741    0.0000 C   0  0
   18.7126    6.9611    0.0000 C   0  0  1  0  0  0
   17.9954    7.3741    0.0000 C   0  0
   17.2779    6.9611    0.0000 O   0  0
   16.5608    7.3741    0.0000 C   0  0
   16.5608    8.2032    0.0000 O   0  0
   18.2980    6.2438    0.0000 O   0  0
   17.5808    5.8292    0.0000 C   0  0
   17.5808    5.0000    0.0000 O   0  0
   16.8636    6.2438    0.0000 C   0  0
   15.8435    6.9611    0.0000 C   0  0
   19.4301    8.2025    0.0000 O   0  0
   20.0157    8.7882    0.0000 C   0  0
   20.0157    9.6166    0.0000 C   0  0
   20.7331    8.3740    0.0000 O   0  0
   16.1408    5.8292    0.0000 C   0  0
   15.4179    6.2438    0.0000 C   0  0
   14.6950    5.8292    0.0000 C   0  0
   13.9721    6.2438    0.0000 C   0  0
   13.2491    5.8292    0.0000 C   0  0
   12.5262    6.2438    0.0000 C   0  0
   11.8033    5.8292    0.0000 C   0  0
   11.0804    5.8292    0.0000 C   0  0
   10.3575    6.2438    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    5.8292    0.0000 C   0  0
    8.1888    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    5.8292    0.0000 C   0  0
    6.0201    6.2438    0.0000 C   0  0
    5.2972    5.8292    0.0000 C   0  0
   15.1207    7.3741    0.0000 C   0  0
   14.3978    6.9611    0.0000 C   0  0
   13.6749    7.3741    0.0000 C   0  0
   12.9520    6.9611    0.0000 C   0  0
   12.2290    7.3741    0.0000 C   0  0
   11.5061    6.9611    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    6.9611    0.0000 C   0  0
    9.3374    7.3741    0.0000 C   0  0
    8.6145    6.9611    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9611    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9611    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2934   10.0307    0.0000 C   0  0
   18.5705    9.6167    0.0000 C   0  0
   17.8476   10.0307    0.0000 C   0  0
   17.1247    9.6167    0.0000 C   0  0
   16.4018   10.0307    0.0000 C   0  0
   15.6789    9.6167    0.0000 C   0  0
   14.9560   10.0307    0.0000 C   0  0
   14.2331    9.6167    0.0000 C   0  0
   13.5102   10.0307    0.0000 C   0  0
   12.7873   10.0307    0.0000 C   0  0
   12.0644    9.6167    0.0000 C   0  0
   11.3415   10.0307    0.0000 C   0  0
   10.6186    9.6167    0.0000 C   0  0
    9.8957   10.0307    0.0000 C   0  0
    9.1728    9.6167    0.0000 C   0  0
    8.4499   10.0307    0.0000 C   0  0
    7.7270    9.6167    0.0000 C   0  0
    7.0041   10.0307    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010385

> <Synonyms>
LMGL03010385

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010385

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23139

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4299    7.3741    0.0000 C   0  0
   18.7124    6.9611    0.0000 C   0  0  1  0  0  0
   17.9952    7.3741    0.0000 C   0  0
   17.2778    6.9611    0.0000 O   0  0
   16.5606    7.3741    0.0000 C   0  0
   16.5606    8.2031    0.0000 O   0  0
   18.2978    6.2438    0.0000 O   0  0
   17.5806    5.8292    0.0000 C   0  0
   17.5806    5.0000    0.0000 O   0  0
   16.8634    6.2438    0.0000 C   0  0
   15.8433    6.9611    0.0000 C   0  0
   19.4299    8.2024    0.0000 O   0  0
   20.0155    8.7882    0.0000 C   0  0
   20.0155    9.6165    0.0000 C   0  0
   20.7329    8.3739    0.0000 O   0  0
   16.1406    5.8292    0.0000 C   0  0
   15.4177    6.2438    0.0000 C   0  0
   14.6948    5.8292    0.0000 C   0  0
   13.9719    6.2438    0.0000 C   0  0
   13.2490    5.8292    0.0000 C   0  0
   12.5261    6.2438    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    5.8292    0.0000 C   0  0
   10.3575    6.2438    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    5.8292    0.0000 C   0  0
    8.1888    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
    5.2972    6.2438    0.0000 C   0  0
   15.1205    7.3741    0.0000 C   0  0
   14.3976    6.9611    0.0000 C   0  0
   13.6747    7.3741    0.0000 C   0  0
   12.9518    6.9611    0.0000 C   0  0
   12.2289    7.3741    0.0000 C   0  0
   11.5061    6.9611    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    7.3741    0.0000 C   0  0
    9.3374    6.9611    0.0000 C   0  0
    8.6145    7.3741    0.0000 C   0  0
    7.8916    6.9611    0.0000 C   0  0
    7.1687    7.3741    0.0000 C   0  0
    6.4458    6.9611    0.0000 C   0  0
    5.7229    7.3741    0.0000 C   0  0
    5.0000    6.9611    0.0000 C   0  0
   19.2932   10.0306    0.0000 C   0  0
   18.5703    9.6166    0.0000 C   0  0
   17.8474   10.0306    0.0000 C   0  0
   17.1246    9.6166    0.0000 C   0  0
   16.4017   10.0306    0.0000 C   0  0
   15.6788    9.6166    0.0000 C   0  0
   14.9559   10.0306    0.0000 C   0  0
   14.2330    9.6166    0.0000 C   0  0
   13.5101   10.0306    0.0000 C   0  0
   12.7872   10.0306    0.0000 C   0  0
   12.0643    9.6166    0.0000 C   0  0
   11.3414   10.0306    0.0000 C   0  0
   10.6185    9.6166    0.0000 C   0  0
    9.8956   10.0306    0.0000 C   0  0
    9.1727    9.6166    0.0000 C   0  0
    8.4498   10.0306    0.0000 C   0  0
    7.7269    9.6166    0.0000 C   0  0
    7.0040   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010386

> <Synonyms>
LMGL03010386

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010386

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23140

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4297    7.3741    0.0000 C   0  0
   18.7122    6.9610    0.0000 C   0  0  1  0  0  0
   17.9951    7.3741    0.0000 C   0  0
   17.2776    6.9610    0.0000 O   0  0
   16.5604    7.3741    0.0000 C   0  0
   16.5604    8.2031    0.0000 O   0  0
   18.2977    6.2438    0.0000 O   0  0
   17.5804    5.8292    0.0000 C   0  0
   17.5804    5.0000    0.0000 O   0  0
   16.8632    6.2438    0.0000 C   0  0
   15.8432    6.9610    0.0000 C   0  0
   19.4297    8.2024    0.0000 O   0  0
   20.0153    8.7881    0.0000 C   0  0
   20.0153    9.6164    0.0000 C   0  0
   20.7327    8.3739    0.0000 O   0  0
   16.1405    5.8292    0.0000 C   0  0
   15.4176    6.2438    0.0000 C   0  0
   14.6947    5.8292    0.0000 C   0  0
   13.9718    6.2438    0.0000 C   0  0
   13.2489    5.8292    0.0000 C   0  0
   12.5260    6.2438    0.0000 C   0  0
   11.8031    5.8292    0.0000 C   0  0
   11.0803    5.8292    0.0000 C   0  0
   10.3574    6.2438    0.0000 C   0  0
    9.6345    5.8292    0.0000 C   0  0
    8.9116    6.2438    0.0000 C   0  0
    8.1887    5.8292    0.0000 C   0  0
    7.4658    6.2438    0.0000 C   0  0
    6.7430    5.8292    0.0000 C   0  0
    6.0201    6.2438    0.0000 C   0  0
    5.2972    5.8292    0.0000 C   0  0
   15.1204    7.3741    0.0000 C   0  0
   14.3975    6.9610    0.0000 C   0  0
   13.6746    7.3741    0.0000 C   0  0
   12.9517    6.9610    0.0000 C   0  0
   12.2288    7.3741    0.0000 C   0  0
   11.5060    6.9610    0.0000 C   0  0
   10.7831    7.3741    0.0000 C   0  0
   10.0602    7.3741    0.0000 C   0  0
    9.3373    6.9610    0.0000 C   0  0
    8.6144    7.3741    0.0000 C   0  0
    7.8915    7.3741    0.0000 C   0  0
    7.1687    6.9610    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9610    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2930   10.0306    0.0000 C   0  0
   18.5701    9.6165    0.0000 C   0  0
   17.8473   10.0306    0.0000 C   0  0
   17.1244    9.6165    0.0000 C   0  0
   16.4015   10.0306    0.0000 C   0  0
   15.6786    9.6165    0.0000 C   0  0
   14.9557   10.0306    0.0000 C   0  0
   14.2328    9.6165    0.0000 C   0  0
   13.5100   10.0306    0.0000 C   0  0
   12.7871   10.0306    0.0000 C   0  0
   12.0642    9.6165    0.0000 C   0  0
   11.3413   10.0306    0.0000 C   0  0
   10.6184    9.6165    0.0000 C   0  0
    9.8955   10.0306    0.0000 C   0  0
    9.1727    9.6165    0.0000 C   0  0
    8.4498   10.0306    0.0000 C   0  0
    7.7269    9.6165    0.0000 C   0  0
    7.0040   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010387

> <Synonyms>
LMGL03010387

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010387

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23141

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7936    7.3642    0.0000 C   0  0
   19.0792    6.9529    0.0000 C   0  0  1  0  0  0
   18.3650    7.3642    0.0000 C   0  0
   17.6505    6.9529    0.0000 O   0  0
   16.9363    7.3642    0.0000 C   0  0
   16.9363    8.1898    0.0000 O   0  0
   18.6663    6.2386    0.0000 O   0  0
   17.9520    5.8258    0.0000 C   0  0
   17.9520    5.0000    0.0000 O   0  0
   17.2379    6.2386    0.0000 C   0  0
   16.2220    6.9529    0.0000 C   0  0
   19.7936    8.1891    0.0000 O   0  0
   20.3768    8.7724    0.0000 C   0  0
   20.3768    9.5972    0.0000 C   0  0
   21.0912    8.3598    0.0000 O   0  0
   16.5181    5.8258    0.0000 C   0  0
   15.7982    6.2386    0.0000 C   0  0
   15.0783    5.8258    0.0000 C   0  0
   14.3584    6.2386    0.0000 C   0  0
   13.6386    5.8258    0.0000 C   0  0
   12.9187    6.2386    0.0000 C   0  0
   12.1988    5.8258    0.0000 C   0  0
   11.4789    6.2386    0.0000 C   0  0
   10.7590    5.8258    0.0000 C   0  0
   10.0392    6.2386    0.0000 C   0  0
    9.3193    5.8258    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8795    5.8258    0.0000 C   0  0
    7.1596    6.2386    0.0000 C   0  0
    6.4398    5.8258    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   15.5022    7.3642    0.0000 C   0  0
   14.7824    6.9529    0.0000 C   0  0
   14.0625    7.3642    0.0000 C   0  0
   13.3426    6.9529    0.0000 C   0  0
   12.6227    7.3642    0.0000 C   0  0
   11.9028    6.9529    0.0000 C   0  0
   11.1830    7.3642    0.0000 C   0  0
   10.4631    6.9529    0.0000 C   0  0
    9.7432    7.3642    0.0000 C   0  0
    9.0233    6.9529    0.0000 C   0  0
    8.3034    7.3642    0.0000 C   0  0
    7.5836    6.9529    0.0000 C   0  0
    6.8637    7.3642    0.0000 C   0  0
    6.1438    6.9529    0.0000 C   0  0
   19.6576   10.0097    0.0000 C   0  0
   18.9377    9.5973    0.0000 C   0  0
   18.2178   10.0097    0.0000 C   0  0
   17.4979    9.5973    0.0000 C   0  0
   16.7780   10.0097    0.0000 C   0  0
   16.0582    9.5973    0.0000 C   0  0
   15.3383   10.0097    0.0000 C   0  0
   14.6184    9.5973    0.0000 C   0  0
   13.8985   10.0097    0.0000 C   0  0
   13.1786   10.0097    0.0000 C   0  0
   12.4588    9.5973    0.0000 C   0  0
   11.7389   10.0097    0.0000 C   0  0
   11.0190   10.0097    0.0000 C   0  0
   10.2991    9.5973    0.0000 C   0  0
    9.5792   10.0097    0.0000 C   0  0
    8.8594    9.5973    0.0000 C   0  0
    8.1395   10.0097    0.0000 C   0  0
    7.4196    9.5973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010389

> <Synonyms>
LMGL03010389

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010389

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23142

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1950    7.3846    0.0000 C   0  0
   18.4744    6.9697    0.0000 C   0  0  1  0  0  0
   17.7540    7.3846    0.0000 C   0  0
   17.0334    6.9697    0.0000 O   0  0
   16.3131    7.3846    0.0000 C   0  0
   16.3131    8.2173    0.0000 O   0  0
   18.0580    6.2493    0.0000 O   0  0
   17.3376    5.8329    0.0000 C   0  0
   17.3376    5.0000    0.0000 O   0  0
   16.6172    6.2493    0.0000 C   0  0
   15.5926    6.9697    0.0000 C   0  0
   19.1950    8.2165    0.0000 O   0  0
   19.7832    8.8049    0.0000 C   0  0
   19.7832    9.6368    0.0000 C   0  0
   20.5038    8.3888    0.0000 O   0  0
   15.8912    5.8329    0.0000 C   0  0
   15.1652    6.2493    0.0000 C   0  0
   14.4391    5.8329    0.0000 C   0  0
   13.7130    6.2493    0.0000 C   0  0
   12.9869    5.8329    0.0000 C   0  0
   12.2608    6.2493    0.0000 C   0  0
   11.5347    5.8329    0.0000 C   0  0
   10.8087    5.8329    0.0000 C   0  0
   10.0826    6.2493    0.0000 C   0  0
    9.3565    5.8329    0.0000 C   0  0
    8.6304    5.8329    0.0000 C   0  0
    7.9043    6.2493    0.0000 C   0  0
    7.1782    5.8329    0.0000 C   0  0
    6.4522    5.8329    0.0000 C   0  0
    5.7261    6.2493    0.0000 C   0  0
    5.0000    5.8329    0.0000 C   0  0
   14.8667    7.3846    0.0000 C   0  0
   14.1406    6.9697    0.0000 C   0  0
   13.4145    7.3846    0.0000 C   0  0
   12.6884    6.9697    0.0000 C   0  0
   11.9623    7.3846    0.0000 C   0  0
   11.2362    6.9697    0.0000 C   0  0
   10.5102    7.3846    0.0000 C   0  0
    9.7841    7.3846    0.0000 C   0  0
    9.0580    6.9697    0.0000 C   0  0
    8.3319    7.3846    0.0000 C   0  0
    7.6058    6.9697    0.0000 C   0  0
    6.8797    7.3846    0.0000 C   0  0
    6.1537    6.9697    0.0000 C   0  0
    5.4276    7.3846    0.0000 C   0  0
   19.0578   10.0528    0.0000 C   0  0
   18.3317    9.6369    0.0000 C   0  0
   17.6056   10.0528    0.0000 C   0  0
   16.8795    9.6369    0.0000 C   0  0
   16.1534   10.0528    0.0000 C   0  0
   15.4274    9.6369    0.0000 C   0  0
   14.7013   10.0528    0.0000 C   0  0
   13.9752    9.6369    0.0000 C   0  0
   13.2491   10.0528    0.0000 C   0  0
   12.5230   10.0528    0.0000 C   0  0
   11.7969    9.6369    0.0000 C   0  0
   11.0709   10.0528    0.0000 C   0  0
   10.3448   10.0528    0.0000 C   0  0
    9.6187    9.6369    0.0000 C   0  0
    8.8926   10.0528    0.0000 C   0  0
    8.1665    9.6369    0.0000 C   0  0
    7.4404   10.0528    0.0000 C   0  0
    6.7144    9.6369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010390

> <Synonyms>
LMGL03010390

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010390

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23143

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4300    7.3741    0.0000 C   0  0
   18.7125    6.9611    0.0000 C   0  0  1  0  0  0
   17.9954    7.3741    0.0000 C   0  0
   17.2779    6.9611    0.0000 O   0  0
   16.5607    7.3741    0.0000 C   0  0
   16.5607    8.2032    0.0000 O   0  0
   18.2980    6.2438    0.0000 O   0  0
   17.5807    5.8292    0.0000 C   0  0
   17.5807    5.0000    0.0000 O   0  0
   16.8635    6.2438    0.0000 C   0  0
   15.8434    6.9611    0.0000 C   0  0
   19.4300    8.2025    0.0000 O   0  0
   20.0157    8.7882    0.0000 C   0  0
   20.0157    9.6165    0.0000 C   0  0
   20.7330    8.3739    0.0000 O   0  0
   16.1407    5.8292    0.0000 C   0  0
   15.4178    6.2438    0.0000 C   0  0
   14.6949    5.8292    0.0000 C   0  0
   13.9720    6.2438    0.0000 C   0  0
   13.2491    5.8292    0.0000 C   0  0
   12.5262    6.2438    0.0000 C   0  0
   11.8033    5.8292    0.0000 C   0  0
   11.0804    5.8292    0.0000 C   0  0
   10.3575    6.2438    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    5.8292    0.0000 C   0  0
    8.1888    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
    5.2972    6.2438    0.0000 C   0  0
   15.1206    7.3741    0.0000 C   0  0
   14.3977    6.9611    0.0000 C   0  0
   13.6748    7.3741    0.0000 C   0  0
   12.9519    6.9611    0.0000 C   0  0
   12.2290    7.3741    0.0000 C   0  0
   11.5061    6.9611    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    6.9611    0.0000 C   0  0
    9.3374    7.3741    0.0000 C   0  0
    8.6145    6.9611    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9611    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9611    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2934   10.0307    0.0000 C   0  0
   18.5705    9.6166    0.0000 C   0  0
   17.8476   10.0307    0.0000 C   0  0
   17.1247    9.6166    0.0000 C   0  0
   16.4018   10.0307    0.0000 C   0  0
   15.6789    9.6166    0.0000 C   0  0
   14.9560   10.0307    0.0000 C   0  0
   14.2331    9.6166    0.0000 C   0  0
   13.5102   10.0307    0.0000 C   0  0
   12.7873   10.0307    0.0000 C   0  0
   12.0644    9.6166    0.0000 C   0  0
   11.3415   10.0307    0.0000 C   0  0
   10.6186   10.0307    0.0000 C   0  0
    9.8956    9.6166    0.0000 C   0  0
    9.1727   10.0307    0.0000 C   0  0
    8.4498    9.6166    0.0000 C   0  0
    7.7269   10.0307    0.0000 C   0  0
    7.0040    9.6166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010391

> <Synonyms>
LMGL03010391

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010391

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23144

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4298    7.3741    0.0000 C   0  0
   18.7123    6.9610    0.0000 C   0  0  1  0  0  0
   17.9952    7.3741    0.0000 C   0  0
   17.2777    6.9610    0.0000 O   0  0
   16.5605    7.3741    0.0000 C   0  0
   16.5605    8.2031    0.0000 O   0  0
   18.2978    6.2438    0.0000 O   0  0
   17.5805    5.8292    0.0000 C   0  0
   17.5805    5.0000    0.0000 O   0  0
   16.8633    6.2438    0.0000 C   0  0
   15.8433    6.9610    0.0000 C   0  0
   19.4298    8.2024    0.0000 O   0  0
   20.0155    8.7882    0.0000 C   0  0
   20.0155    9.6165    0.0000 C   0  0
   20.7328    8.3739    0.0000 O   0  0
   16.1406    5.8292    0.0000 C   0  0
   15.4177    6.2438    0.0000 C   0  0
   14.6948    5.8292    0.0000 C   0  0
   13.9719    6.2438    0.0000 C   0  0
   13.2490    5.8292    0.0000 C   0  0
   12.5261    6.2438    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    5.8292    0.0000 C   0  0
   10.3574    6.2438    0.0000 C   0  0
    9.6345    5.8292    0.0000 C   0  0
    8.9116    6.2438    0.0000 C   0  0
    8.1888    5.8292    0.0000 C   0  0
    7.4659    6.2438    0.0000 C   0  0
    6.7430    5.8292    0.0000 C   0  0
    6.0201    6.2438    0.0000 C   0  0
    5.2972    5.8292    0.0000 C   0  0
   15.1205    7.3741    0.0000 C   0  0
   14.3976    6.9610    0.0000 C   0  0
   13.6747    7.3741    0.0000 C   0  0
   12.9518    6.9610    0.0000 C   0  0
   12.2289    7.3741    0.0000 C   0  0
   11.5060    6.9610    0.0000 C   0  0
   10.7831    7.3741    0.0000 C   0  0
   10.0602    7.3741    0.0000 C   0  0
    9.3373    6.9610    0.0000 C   0  0
    8.6145    7.3741    0.0000 C   0  0
    7.8916    6.9610    0.0000 C   0  0
    7.1687    7.3741    0.0000 C   0  0
    6.4458    6.9610    0.0000 C   0  0
    5.7229    7.3741    0.0000 C   0  0
    5.0000    6.9610    0.0000 C   0  0
   19.2932   10.0306    0.0000 C   0  0
   18.5703    9.6166    0.0000 C   0  0
   17.8474   10.0306    0.0000 C   0  0
   17.1245    9.6166    0.0000 C   0  0
   16.4016   10.0306    0.0000 C   0  0
   15.6787    9.6166    0.0000 C   0  0
   14.9558   10.0306    0.0000 C   0  0
   14.2329    9.6166    0.0000 C   0  0
   13.5100   10.0306    0.0000 C   0  0
   12.7871   10.0306    0.0000 C   0  0
   12.0643    9.6166    0.0000 C   0  0
   11.3414   10.0306    0.0000 C   0  0
   10.6185   10.0306    0.0000 C   0  0
    9.8956    9.6166    0.0000 C   0  0
    9.1727   10.0306    0.0000 C   0  0
    8.4498    9.6166    0.0000 C   0  0
    7.7269   10.0306    0.0000 C   0  0
    7.0040    9.6166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010392

> <Synonyms>
LMGL03010392

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010392

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23145

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4296    7.3741    0.0000 C   0  0
   18.7122    6.9610    0.0000 C   0  0  1  0  0  0
   17.9950    7.3741    0.0000 C   0  0
   17.2775    6.9610    0.0000 O   0  0
   16.5604    7.3741    0.0000 C   0  0
   16.5604    8.2031    0.0000 O   0  0
   18.2976    6.2438    0.0000 O   0  0
   17.5803    5.8292    0.0000 C   0  0
   17.5803    5.0000    0.0000 O   0  0
   16.8632    6.2438    0.0000 C   0  0
   15.8431    6.9610    0.0000 C   0  0
   19.4296    8.2024    0.0000 O   0  0
   20.0152    8.7881    0.0000 C   0  0
   20.0152    9.6164    0.0000 C   0  0
   20.7326    8.3738    0.0000 O   0  0
   16.1404    5.8292    0.0000 C   0  0
   15.4175    6.2438    0.0000 C   0  0
   14.6946    5.8292    0.0000 C   0  0
   13.9718    6.2438    0.0000 C   0  0
   13.2489    5.8292    0.0000 C   0  0
   12.5260    6.2438    0.0000 C   0  0
   11.8031    5.8292    0.0000 C   0  0
   11.0802    6.2438    0.0000 C   0  0
   10.3574    5.8292    0.0000 C   0  0
    9.6345    6.2438    0.0000 C   0  0
    8.9116    5.8292    0.0000 C   0  0
    8.1887    6.2438    0.0000 C   0  0
    7.4658    5.8292    0.0000 C   0  0
    6.7429    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
    5.2972    6.2438    0.0000 C   0  0
   15.1203    7.3741    0.0000 C   0  0
   14.3975    6.9610    0.0000 C   0  0
   13.6746    7.3741    0.0000 C   0  0
   12.9517    6.9610    0.0000 C   0  0
   12.2288    7.3741    0.0000 C   0  0
   11.5059    6.9610    0.0000 C   0  0
   10.7830    7.3741    0.0000 C   0  0
   10.0602    7.3741    0.0000 C   0  0
    9.3373    6.9610    0.0000 C   0  0
    8.6144    7.3741    0.0000 C   0  0
    7.8915    7.3741    0.0000 C   0  0
    7.1686    6.9610    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9610    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2930   10.0305    0.0000 C   0  0
   18.5701    9.6165    0.0000 C   0  0
   17.8472   10.0305    0.0000 C   0  0
   17.1243    9.6165    0.0000 C   0  0
   16.4014   10.0305    0.0000 C   0  0
   15.6786    9.6165    0.0000 C   0  0
   14.9557   10.0305    0.0000 C   0  0
   14.2328    9.6165    0.0000 C   0  0
   13.5099   10.0305    0.0000 C   0  0
   12.7870   10.0305    0.0000 C   0  0
   12.0642    9.6165    0.0000 C   0  0
   11.3413   10.0305    0.0000 C   0  0
   10.6184   10.0305    0.0000 C   0  0
    9.8955    9.6165    0.0000 C   0  0
    9.1726   10.0305    0.0000 C   0  0
    8.4497    9.6165    0.0000 C   0  0
    7.7269   10.0305    0.0000 C   0  0
    7.0040    9.6165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010393

> <Synonyms>
LMGL03010393

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010393

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23146

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1952    7.3846    0.0000 C   0  0
   18.4745    6.9697    0.0000 C   0  0  1  0  0  0
   17.7542    7.3846    0.0000 C   0  0
   17.0335    6.9697    0.0000 O   0  0
   16.3132    7.3846    0.0000 C   0  0
   16.3132    8.2173    0.0000 O   0  0
   18.0581    6.2493    0.0000 O   0  0
   17.3377    5.8329    0.0000 C   0  0
   17.3377    5.0000    0.0000 O   0  0
   16.6173    6.2493    0.0000 C   0  0
   15.5927    6.9697    0.0000 C   0  0
   19.1952    8.2166    0.0000 O   0  0
   19.7834    8.8049    0.0000 C   0  0
   19.7834    9.6369    0.0000 C   0  0
   20.5039    8.3888    0.0000 O   0  0
   15.8913    5.8329    0.0000 C   0  0
   15.1653    6.2493    0.0000 C   0  0
   14.4392    5.8329    0.0000 C   0  0
   13.7131    6.2493    0.0000 C   0  0
   12.9870    5.8329    0.0000 C   0  0
   12.2609    6.2493    0.0000 C   0  0
   11.5348    5.8329    0.0000 C   0  0
   10.8087    5.8329    0.0000 C   0  0
   10.0826    6.2493    0.0000 C   0  0
    9.3565    5.8329    0.0000 C   0  0
    8.6304    5.8329    0.0000 C   0  0
    7.9044    6.2493    0.0000 C   0  0
    7.1783    5.8329    0.0000 C   0  0
    6.4522    5.8329    0.0000 C   0  0
    5.7261    6.2493    0.0000 C   0  0
    5.0000    5.8329    0.0000 C   0  0
   14.8668    7.3846    0.0000 C   0  0
   14.1407    6.9697    0.0000 C   0  0
   13.4146    7.3846    0.0000 C   0  0
   12.6885    6.9697    0.0000 C   0  0
   11.9624    7.3846    0.0000 C   0  0
   11.2363    6.9697    0.0000 C   0  0
   10.5102    7.3846    0.0000 C   0  0
    9.7841    6.9697    0.0000 C   0  0
    9.0580    7.3846    0.0000 C   0  0
    8.3319    6.9697    0.0000 C   0  0
    7.6059    7.3846    0.0000 C   0  0
    6.8798    6.9697    0.0000 C   0  0
    6.1537    7.3846    0.0000 C   0  0
    5.4276    6.9697    0.0000 C   0  0
   19.0579   10.0529    0.0000 C   0  0
   18.3318    9.6370    0.0000 C   0  0
   17.6057   10.0529    0.0000 C   0  0
   16.8796    9.6370    0.0000 C   0  0
   16.1535   10.0529    0.0000 C   0  0
   15.4275    9.6370    0.0000 C   0  0
   14.7014    9.6370    0.0000 C   0  0
   13.9753   10.0529    0.0000 C   0  0
   13.2492    9.6370    0.0000 C   0  0
   12.5231    9.6370    0.0000 C   0  0
   11.7970   10.0529    0.0000 C   0  0
   11.0709    9.6370    0.0000 C   0  0
   10.3448    9.6370    0.0000 C   0  0
    9.6187   10.0529    0.0000 C   0  0
    8.8926    9.6370    0.0000 C   0  0
    8.1666   10.0529    0.0000 C   0  0
    7.4405    9.6370    0.0000 C   0  0
    6.7144   10.0529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010394

> <Synonyms>
LMGL03010394

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010394

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23147

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1949    7.3846    0.0000 C   0  0
   18.4743    6.9697    0.0000 C   0  0  1  0  0  0
   17.7540    7.3846    0.0000 C   0  0
   17.0333    6.9697    0.0000 O   0  0
   16.3130    7.3846    0.0000 C   0  0
   16.3130    8.2172    0.0000 O   0  0
   18.0579    6.2493    0.0000 O   0  0
   17.3375    5.8329    0.0000 C   0  0
   17.3375    5.0000    0.0000 O   0  0
   16.6172    6.2493    0.0000 C   0  0
   15.5926    6.9697    0.0000 C   0  0
   19.1949    8.2165    0.0000 O   0  0
   19.7832    8.8049    0.0000 C   0  0
   19.7832    9.6368    0.0000 C   0  0
   20.5037    8.3888    0.0000 O   0  0
   15.8912    5.8329    0.0000 C   0  0
   15.1651    6.2493    0.0000 C   0  0
   14.4390    5.8329    0.0000 C   0  0
   13.7129    6.2493    0.0000 C   0  0
   12.9869    5.8329    0.0000 C   0  0
   12.2608    6.2493    0.0000 C   0  0
   11.5347    5.8329    0.0000 C   0  0
   10.8086    5.8329    0.0000 C   0  0
   10.0826    6.2493    0.0000 C   0  0
    9.3565    5.8329    0.0000 C   0  0
    8.6304    5.8329    0.0000 C   0  0
    7.9043    6.2493    0.0000 C   0  0
    7.1782    5.8329    0.0000 C   0  0
    6.4522    6.2493    0.0000 C   0  0
    5.7261    5.8329    0.0000 C   0  0
    5.0000    6.2493    0.0000 C   0  0
   14.8666    7.3846    0.0000 C   0  0
   14.1405    6.9697    0.0000 C   0  0
   13.4144    7.3846    0.0000 C   0  0
   12.6884    6.9697    0.0000 C   0  0
   11.9623    7.3846    0.0000 C   0  0
   11.2362    6.9697    0.0000 C   0  0
   10.5101    7.3846    0.0000 C   0  0
    9.7841    7.3846    0.0000 C   0  0
    9.0580    6.9697    0.0000 C   0  0
    8.3319    7.3846    0.0000 C   0  0
    7.6058    6.9697    0.0000 C   0  0
    6.8797    7.3846    0.0000 C   0  0
    6.1537    6.9697    0.0000 C   0  0
    5.4276    7.3846    0.0000 C   0  0
   19.0577   10.0528    0.0000 C   0  0
   18.3316    9.6369    0.0000 C   0  0
   17.6055   10.0528    0.0000 C   0  0
   16.8795    9.6369    0.0000 C   0  0
   16.1534   10.0528    0.0000 C   0  0
   15.4273    9.6369    0.0000 C   0  0
   14.7012    9.6369    0.0000 C   0  0
   13.9751   10.0528    0.0000 C   0  0
   13.2491    9.6369    0.0000 C   0  0
   12.5230    9.6369    0.0000 C   0  0
   11.7969   10.0528    0.0000 C   0  0
   11.0708    9.6369    0.0000 C   0  0
   10.3447    9.6369    0.0000 C   0  0
    9.6187   10.0528    0.0000 C   0  0
    8.8926    9.6369    0.0000 C   0  0
    8.1665   10.0528    0.0000 C   0  0
    7.4404    9.6369    0.0000 C   0  0
    6.7144   10.0528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010395

> <Synonyms>
LMGL03010395

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010395

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23148

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4300    7.3741    0.0000 C   0  0
   18.7125    6.9611    0.0000 C   0  0  1  0  0  0
   17.9953    7.3741    0.0000 C   0  0
   17.2778    6.9611    0.0000 O   0  0
   16.5606    7.3741    0.0000 C   0  0
   16.5606    8.2031    0.0000 O   0  0
   18.2979    6.2438    0.0000 O   0  0
   17.5806    5.8292    0.0000 C   0  0
   17.5806    5.0000    0.0000 O   0  0
   16.8635    6.2438    0.0000 C   0  0
   15.8434    6.9611    0.0000 C   0  0
   19.4300    8.2024    0.0000 O   0  0
   20.0156    8.7882    0.0000 C   0  0
   20.0156    9.6165    0.0000 C   0  0
   20.7330    8.3739    0.0000 O   0  0
   16.1407    5.8292    0.0000 C   0  0
   15.4178    6.2438    0.0000 C   0  0
   14.6949    5.8292    0.0000 C   0  0
   13.9720    6.2438    0.0000 C   0  0
   13.2491    5.8292    0.0000 C   0  0
   12.5262    6.2438    0.0000 C   0  0
   11.8033    5.8292    0.0000 C   0  0
   11.0804    5.8292    0.0000 C   0  0
   10.3575    6.2438    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    6.2438    0.0000 C   0  0
    8.1888    5.8292    0.0000 C   0  0
    7.4659    6.2438    0.0000 C   0  0
    6.7430    5.8292    0.0000 C   0  0
    6.0201    6.2438    0.0000 C   0  0
    5.2972    5.8292    0.0000 C   0  0
   15.1206    7.3741    0.0000 C   0  0
   14.3977    6.9611    0.0000 C   0  0
   13.6748    7.3741    0.0000 C   0  0
   12.9519    6.9611    0.0000 C   0  0
   12.2290    7.3741    0.0000 C   0  0
   11.5061    6.9611    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    6.9611    0.0000 C   0  0
    9.3374    7.3741    0.0000 C   0  0
    8.6145    6.9611    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9611    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9611    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2933   10.0307    0.0000 C   0  0
   18.5704    9.6166    0.0000 C   0  0
   17.8475   10.0307    0.0000 C   0  0
   17.1246    9.6166    0.0000 C   0  0
   16.4017   10.0307    0.0000 C   0  0
   15.6788    9.6166    0.0000 C   0  0
   14.9559    9.6166    0.0000 C   0  0
   14.2330   10.0307    0.0000 C   0  0
   13.5101    9.6166    0.0000 C   0  0
   12.7872    9.6166    0.0000 C   0  0
   12.0643   10.0307    0.0000 C   0  0
   11.3414    9.6166    0.0000 C   0  0
   10.6185    9.6166    0.0000 C   0  0
    9.8956   10.0307    0.0000 C   0  0
    9.1727    9.6166    0.0000 C   0  0
    8.4498   10.0307    0.0000 C   0  0
    7.7269    9.6166    0.0000 C   0  0
    7.0040   10.0307    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010396

> <Synonyms>
LMGL03010396

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010396

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23149

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4297    7.3741    0.0000 C   0  0
   18.7123    6.9610    0.0000 C   0  0  1  0  0  0
   17.9951    7.3741    0.0000 C   0  0
   17.2776    6.9610    0.0000 O   0  0
   16.5605    7.3741    0.0000 C   0  0
   16.5605    8.2031    0.0000 O   0  0
   18.2977    6.2438    0.0000 O   0  0
   17.5805    5.8292    0.0000 C   0  0
   17.5805    5.0000    0.0000 O   0  0
   16.8633    6.2438    0.0000 C   0  0
   15.8432    6.9610    0.0000 C   0  0
   19.4297    8.2024    0.0000 O   0  0
   20.0154    8.7881    0.0000 C   0  0
   20.0154    9.6164    0.0000 C   0  0
   20.7328    8.3739    0.0000 O   0  0
   16.1405    5.8292    0.0000 C   0  0
   15.4176    6.2438    0.0000 C   0  0
   14.6947    5.8292    0.0000 C   0  0
   13.9718    6.2438    0.0000 C   0  0
   13.2490    5.8292    0.0000 C   0  0
   12.5261    6.2438    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    6.2438    0.0000 C   0  0
   10.3574    5.8292    0.0000 C   0  0
    9.6345    6.2438    0.0000 C   0  0
    8.9116    5.8292    0.0000 C   0  0
    8.1887    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
    5.2972    6.2438    0.0000 C   0  0
   15.1204    7.3741    0.0000 C   0  0
   14.3975    6.9610    0.0000 C   0  0
   13.6747    7.3741    0.0000 C   0  0
   12.9518    6.9610    0.0000 C   0  0
   12.2289    7.3741    0.0000 C   0  0
   11.5060    6.9610    0.0000 C   0  0
   10.7831    7.3741    0.0000 C   0  0
   10.0602    7.3741    0.0000 C   0  0
    9.3373    6.9610    0.0000 C   0  0
    8.6144    7.3741    0.0000 C   0  0
    7.8916    6.9610    0.0000 C   0  0
    7.1687    7.3741    0.0000 C   0  0
    6.4458    6.9610    0.0000 C   0  0
    5.7229    7.3741    0.0000 C   0  0
    5.0000    6.9610    0.0000 C   0  0
   19.2931   10.0306    0.0000 C   0  0
   18.5702    9.6165    0.0000 C   0  0
   17.8473   10.0306    0.0000 C   0  0
   17.1244    9.6165    0.0000 C   0  0
   16.4015   10.0306    0.0000 C   0  0
   15.6787    9.6165    0.0000 C   0  0
   14.9558    9.6165    0.0000 C   0  0
   14.2329   10.0306    0.0000 C   0  0
   13.5100    9.6165    0.0000 C   0  0
   12.7871    9.6165    0.0000 C   0  0
   12.0642   10.0306    0.0000 C   0  0
   11.3413    9.6165    0.0000 C   0  0
   10.6184    9.6165    0.0000 C   0  0
    9.8956   10.0306    0.0000 C   0  0
    9.1727    9.6165    0.0000 C   0  0
    8.4498   10.0306    0.0000 C   0  0
    7.7269    9.6165    0.0000 C   0  0
    7.0040   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010397

> <Synonyms>
LMGL03010397

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010397

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23150

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5244    7.3897    0.0000 C   0  0
   18.8023    6.9739    0.0000 C   0  0  1  0  0  0
   18.0804    7.3897    0.0000 C   0  0
   17.3582    6.9739    0.0000 O   0  0
   16.6364    7.3897    0.0000 C   0  0
   16.6364    8.2241    0.0000 O   0  0
   18.3850    6.2519    0.0000 O   0  0
   17.6630    5.8347    0.0000 C   0  0
   17.6630    5.0000    0.0000 O   0  0
   16.9411    6.2519    0.0000 C   0  0
   15.9144    6.9739    0.0000 C   0  0
   19.5244    8.2234    0.0000 O   0  0
   20.1139    8.8130    0.0000 C   0  0
   20.1139    9.6467    0.0000 C   0  0
   20.8360    8.3960    0.0000 O   0  0
   16.2136    5.8347    0.0000 C   0  0
   15.4860    6.2519    0.0000 C   0  0
   14.7584    5.8347    0.0000 C   0  0
   14.0307    6.2519    0.0000 C   0  0
   13.3031    5.8347    0.0000 C   0  0
   12.5755    6.2519    0.0000 C   0  0
   11.8478    5.8347    0.0000 C   0  0
   11.1202    5.8347    0.0000 C   0  0
   10.3926    6.2519    0.0000 C   0  0
    9.6649    5.8347    0.0000 C   0  0
    8.9373    5.8347    0.0000 C   0  0
    8.2097    6.2519    0.0000 C   0  0
    7.4820    5.8347    0.0000 C   0  0
    6.7544    6.2519    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   15.1868    7.3897    0.0000 C   0  0
   14.4592    6.9739    0.0000 C   0  0
   13.7316    7.3897    0.0000 C   0  0
   13.0040    6.9739    0.0000 C   0  0
   12.2763    7.3897    0.0000 C   0  0
   11.5487    6.9739    0.0000 C   0  0
   10.8211    7.3897    0.0000 C   0  0
   10.0934    7.3897    0.0000 C   0  0
    9.3658    6.9739    0.0000 C   0  0
    8.6382    7.3897    0.0000 C   0  0
    7.9105    7.3897    0.0000 C   0  0
    7.1829    6.9739    0.0000 C   0  0
    6.4553    7.3897    0.0000 C   0  0
    5.7276    6.9739    0.0000 C   0  0
    5.0000    7.3897    0.0000 C   0  0
   19.3869   10.0636    0.0000 C   0  0
   18.6593    9.6468    0.0000 C   0  0
   17.9316   10.0636    0.0000 C   0  0
   17.2040    9.6468    0.0000 C   0  0
   16.4764   10.0636    0.0000 C   0  0
   15.7487    9.6468    0.0000 C   0  0
   15.0211    9.6468    0.0000 C   0  0
   14.2935   10.0636    0.0000 C   0  0
   13.5658    9.6468    0.0000 C   0  0
   12.8382    9.6468    0.0000 C   0  0
   12.1106   10.0636    0.0000 C   0  0
   11.3829    9.6468    0.0000 C   0  0
   10.6553    9.6468    0.0000 C   0  0
    9.9277   10.0636    0.0000 C   0  0
    9.2001    9.6468    0.0000 C   0  0
    8.4724   10.0636    0.0000 C   0  0
    7.7448    9.6468    0.0000 C   0  0
    7.0172   10.0636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010398

> <Synonyms>
LMGL03010398

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010398

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23151

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4299    7.3741    0.0000 C   0  0
   18.7124    6.9611    0.0000 C   0  0  1  0  0  0
   17.9952    7.3741    0.0000 C   0  0
   17.2778    6.9611    0.0000 O   0  0
   16.5606    7.3741    0.0000 C   0  0
   16.5606    8.2031    0.0000 O   0  0
   18.2978    6.2438    0.0000 O   0  0
   17.5806    5.8292    0.0000 C   0  0
   17.5806    5.0000    0.0000 O   0  0
   16.8634    6.2438    0.0000 C   0  0
   15.8433    6.9611    0.0000 C   0  0
   19.4299    8.2024    0.0000 O   0  0
   20.0155    8.7882    0.0000 C   0  0
   20.0155    9.6165    0.0000 C   0  0
   20.7329    8.3739    0.0000 O   0  0
   16.1406    5.8292    0.0000 C   0  0
   15.4177    6.2438    0.0000 C   0  0
   14.6948    5.8292    0.0000 C   0  0
   13.9719    6.2438    0.0000 C   0  0
   13.2490    5.8292    0.0000 C   0  0
   12.5261    6.2438    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    6.2438    0.0000 C   0  0
   10.3575    5.8292    0.0000 C   0  0
    9.6346    6.2438    0.0000 C   0  0
    8.9117    5.8292    0.0000 C   0  0
    8.1888    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
    5.2972    6.2438    0.0000 C   0  0
   15.1205    7.3741    0.0000 C   0  0
   14.3976    6.9611    0.0000 C   0  0
   13.6747    7.3741    0.0000 C   0  0
   12.9518    6.9611    0.0000 C   0  0
   12.2289    7.3741    0.0000 C   0  0
   11.5061    6.9611    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    6.9611    0.0000 C   0  0
    9.3374    7.3741    0.0000 C   0  0
    8.6145    6.9611    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9611    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9611    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2932   10.0306    0.0000 C   0  0
   18.5703    9.6166    0.0000 C   0  0
   17.8474   10.0306    0.0000 C   0  0
   17.1246   10.0306    0.0000 C   0  0
   16.4017    9.6166    0.0000 C   0  0
   15.6788   10.0306    0.0000 C   0  0
   14.9559   10.0306    0.0000 C   0  0
   14.2330    9.6166    0.0000 C   0  0
   13.5101   10.0306    0.0000 C   0  0
   12.7872   10.0306    0.0000 C   0  0
   12.0643    9.6166    0.0000 C   0  0
   11.3414   10.0306    0.0000 C   0  0
   10.6185   10.0306    0.0000 C   0  0
    9.8956    9.6166    0.0000 C   0  0
    9.1727   10.0306    0.0000 C   0  0
    8.4498    9.6166    0.0000 C   0  0
    7.7269   10.0306    0.0000 C   0  0
    7.0040    9.6166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010401

> <Synonyms>
LMGL03010401

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010401

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23152

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5246    7.3897    0.0000 C   0  0
   18.8024    6.9739    0.0000 C   0  0  1  0  0  0
   18.0805    7.3897    0.0000 C   0  0
   17.3583    6.9739    0.0000 O   0  0
   16.6365    7.3897    0.0000 C   0  0
   16.6365    8.2241    0.0000 O   0  0
   18.3851    6.2519    0.0000 O   0  0
   17.6631    5.8347    0.0000 C   0  0
   17.6631    5.0000    0.0000 O   0  0
   16.9413    6.2519    0.0000 C   0  0
   15.9145    6.9739    0.0000 C   0  0
   19.5246    8.2234    0.0000 O   0  0
   20.1141    8.8130    0.0000 C   0  0
   20.1141    9.6468    0.0000 C   0  0
   20.8362    8.3961    0.0000 O   0  0
   16.2137    5.8347    0.0000 C   0  0
   15.4861    6.2519    0.0000 C   0  0
   14.7584    5.8347    0.0000 C   0  0
   14.0308    6.2519    0.0000 C   0  0
   13.3032    5.8347    0.0000 C   0  0
   12.5755    6.2519    0.0000 C   0  0
   11.8479    5.8347    0.0000 C   0  0
   11.1203    5.8347    0.0000 C   0  0
   10.3926    6.2519    0.0000 C   0  0
    9.6650    5.8347    0.0000 C   0  0
    8.9373    5.8347    0.0000 C   0  0
    8.2097    6.2519    0.0000 C   0  0
    7.4821    5.8347    0.0000 C   0  0
    6.7544    6.2519    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   15.1869    7.3897    0.0000 C   0  0
   14.4593    6.9739    0.0000 C   0  0
   13.7317    7.3897    0.0000 C   0  0
   13.0040    6.9739    0.0000 C   0  0
   12.2764    7.3897    0.0000 C   0  0
   11.5488    6.9739    0.0000 C   0  0
   10.8211    7.3897    0.0000 C   0  0
   10.0935    7.3897    0.0000 C   0  0
    9.3658    6.9739    0.0000 C   0  0
    8.6382    7.3897    0.0000 C   0  0
    7.9106    6.9739    0.0000 C   0  0
    7.1829    7.3897    0.0000 C   0  0
    6.4553    6.9739    0.0000 C   0  0
    5.7276    7.3897    0.0000 C   0  0
    5.0000    6.9739    0.0000 C   0  0
   19.3870   10.0637    0.0000 C   0  0
   18.6594    9.6469    0.0000 C   0  0
   17.9318   10.0637    0.0000 C   0  0
   17.2041   10.0637    0.0000 C   0  0
   16.4765    9.6469    0.0000 C   0  0
   15.7488   10.0637    0.0000 C   0  0
   15.0212   10.0637    0.0000 C   0  0
   14.2936    9.6469    0.0000 C   0  0
   13.5659   10.0637    0.0000 C   0  0
   12.8383   10.0637    0.0000 C   0  0
   12.1107    9.6469    0.0000 C   0  0
   11.3830   10.0637    0.0000 C   0  0
   10.6554   10.0637    0.0000 C   0  0
    9.9277    9.6469    0.0000 C   0  0
    9.2001   10.0637    0.0000 C   0  0
    8.4725    9.6469    0.0000 C   0  0
    7.7448   10.0637    0.0000 C   0  0
    7.0172    9.6469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010402

> <Synonyms>
LMGL03010402

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010402

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23153

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1950    7.3846    0.0000 C   0  0
   18.4744    6.9697    0.0000 C   0  0  1  0  0  0
   17.7540    7.3846    0.0000 C   0  0
   17.0334    6.9697    0.0000 O   0  0
   16.3131    7.3846    0.0000 C   0  0
   16.3131    8.2173    0.0000 O   0  0
   18.0580    6.2493    0.0000 O   0  0
   17.3376    5.8329    0.0000 C   0  0
   17.3376    5.0000    0.0000 O   0  0
   16.6172    6.2493    0.0000 C   0  0
   15.5926    6.9697    0.0000 C   0  0
   19.1950    8.2165    0.0000 O   0  0
   19.7832    8.8049    0.0000 C   0  0
   19.7832    9.6368    0.0000 C   0  0
   20.5038    8.3888    0.0000 O   0  0
   15.8912    5.8329    0.0000 C   0  0
   15.1652    6.2493    0.0000 C   0  0
   14.4391    5.8329    0.0000 C   0  0
   13.7130    6.2493    0.0000 C   0  0
   12.9869    5.8329    0.0000 C   0  0
   12.2608    6.2493    0.0000 C   0  0
   11.5347    5.8329    0.0000 C   0  0
   10.8087    5.8329    0.0000 C   0  0
   10.0826    6.2493    0.0000 C   0  0
    9.3565    5.8329    0.0000 C   0  0
    8.6304    6.2493    0.0000 C   0  0
    7.9043    5.8329    0.0000 C   0  0
    7.1782    6.2493    0.0000 C   0  0
    6.4522    5.8329    0.0000 C   0  0
    5.7261    6.2493    0.0000 C   0  0
    5.0000    5.8329    0.0000 C   0  0
   14.8667    7.3846    0.0000 C   0  0
   14.1406    6.9697    0.0000 C   0  0
   13.4145    7.3846    0.0000 C   0  0
   12.6884    6.9697    0.0000 C   0  0
   11.9623    7.3846    0.0000 C   0  0
   11.2362    6.9697    0.0000 C   0  0
   10.5102    7.3846    0.0000 C   0  0
    9.7841    6.9697    0.0000 C   0  0
    9.0580    7.3846    0.0000 C   0  0
    8.3319    6.9697    0.0000 C   0  0
    7.6058    7.3846    0.0000 C   0  0
    6.8797    6.9697    0.0000 C   0  0
    6.1537    7.3846    0.0000 C   0  0
    5.4276    6.9697    0.0000 C   0  0
   19.0578   10.0528    0.0000 C   0  0
   18.3317    9.6369    0.0000 C   0  0
   17.6056   10.0528    0.0000 C   0  0
   16.8795   10.0528    0.0000 C   0  0
   16.1534    9.6369    0.0000 C   0  0
   15.4274   10.0528    0.0000 C   0  0
   14.7013   10.0528    0.0000 C   0  0
   13.9752    9.6369    0.0000 C   0  0
   13.2491   10.0528    0.0000 C   0  0
   12.5230   10.0528    0.0000 C   0  0
   11.7969    9.6369    0.0000 C   0  0
   11.0709   10.0528    0.0000 C   0  0
   10.3448   10.0528    0.0000 C   0  0
    9.6187    9.6369    0.0000 C   0  0
    8.8926   10.0528    0.0000 C   0  0
    8.1665   10.0528    0.0000 C   0  0
    7.4404    9.6369    0.0000 C   0  0
    6.7144   10.0528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010403

> <Synonyms>
LMGL03010403

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010403

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23154

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.1948    7.3845    0.0000 C   0  0
   18.4742    6.9697    0.0000 C   0  0  1  0  0  0
   17.7539    7.3845    0.0000 C   0  0
   17.0332    6.9697    0.0000 O   0  0
   16.3129    7.3845    0.0000 C   0  0
   16.3129    8.2172    0.0000 O   0  0
   18.0578    6.2492    0.0000 O   0  0
   17.3374    5.8329    0.0000 C   0  0
   17.3374    5.0000    0.0000 O   0  0
   16.6171    6.2492    0.0000 C   0  0
   15.5925    6.9697    0.0000 C   0  0
   19.1948    8.2165    0.0000 O   0  0
   19.7830    8.8048    0.0000 C   0  0
   19.7830    9.6368    0.0000 C   0  0
   20.5036    8.3887    0.0000 O   0  0
   15.8911    5.8329    0.0000 C   0  0
   15.1650    6.2492    0.0000 C   0  0
   14.4389    5.8329    0.0000 C   0  0
   13.7129    6.2492    0.0000 C   0  0
   12.9868    5.8329    0.0000 C   0  0
   12.2607    6.2492    0.0000 C   0  0
   11.5346    5.8329    0.0000 C   0  0
   10.8086    6.2492    0.0000 C   0  0
   10.0825    5.8329    0.0000 C   0  0
    9.3564    6.2492    0.0000 C   0  0
    8.6304    5.8329    0.0000 C   0  0
    7.9043    6.2492    0.0000 C   0  0
    7.1782    5.8329    0.0000 C   0  0
    6.4521    6.2492    0.0000 C   0  0
    5.7261    5.8329    0.0000 C   0  0
    5.0000    6.2492    0.0000 C   0  0
   14.8665    7.3845    0.0000 C   0  0
   14.1404    6.9697    0.0000 C   0  0
   13.4144    7.3845    0.0000 C   0  0
   12.6883    6.9697    0.0000 C   0  0
   11.9622    7.3845    0.0000 C   0  0
   11.2362    6.9697    0.0000 C   0  0
   10.5101    7.3845    0.0000 C   0  0
    9.7840    7.3845    0.0000 C   0  0
    9.0579    6.9697    0.0000 C   0  0
    8.3319    7.3845    0.0000 C   0  0
    7.6058    6.9697    0.0000 C   0  0
    6.8797    7.3845    0.0000 C   0  0
    6.1536    6.9697    0.0000 C   0  0
    5.4276    7.3845    0.0000 C   0  0
   19.0576   10.0528    0.0000 C   0  0
   18.3315    9.6369    0.0000 C   0  0
   17.6054   10.0528    0.0000 C   0  0
   16.8793   10.0528    0.0000 C   0  0
   16.1533    9.6369    0.0000 C   0  0
   15.4272   10.0528    0.0000 C   0  0
   14.7011   10.0528    0.0000 C   0  0
   13.9751    9.6369    0.0000 C   0  0
   13.2490   10.0528    0.0000 C   0  0
   12.5229   10.0528    0.0000 C   0  0
   11.7968    9.6369    0.0000 C   0  0
   11.0708   10.0528    0.0000 C   0  0
   10.3447   10.0528    0.0000 C   0  0
    9.6186    9.6369    0.0000 C   0  0
    8.8926   10.0528    0.0000 C   0  0
    8.1665   10.0528    0.0000 C   0  0
    7.4404    9.6369    0.0000 C   0  0
    6.7143   10.0528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010404

> <Synonyms>
LMGL03010404

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010404

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23155

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5247    7.3897    0.0000 C   0  0
   18.8025    6.9739    0.0000 C   0  0  1  0  0  0
   18.0807    7.3897    0.0000 C   0  0
   17.3585    6.9739    0.0000 O   0  0
   16.6366    7.3897    0.0000 C   0  0
   16.6366    8.2242    0.0000 O   0  0
   18.3853    6.2520    0.0000 O   0  0
   17.6633    5.8347    0.0000 C   0  0
   17.6633    5.0000    0.0000 O   0  0
   16.9414    6.2520    0.0000 C   0  0
   15.9146    6.9739    0.0000 C   0  0
   19.5247    8.2235    0.0000 O   0  0
   20.1142    8.8131    0.0000 C   0  0
   20.1142    9.6468    0.0000 C   0  0
   20.8363    8.3961    0.0000 O   0  0
   16.2138    5.8347    0.0000 C   0  0
   15.4862    6.2520    0.0000 C   0  0
   14.7585    5.8347    0.0000 C   0  0
   14.0309    6.2520    0.0000 C   0  0
   13.3033    5.8347    0.0000 C   0  0
   12.5756    6.2520    0.0000 C   0  0
   11.8480    5.8347    0.0000 C   0  0
   11.1203    5.8347    0.0000 C   0  0
   10.3927    6.2520    0.0000 C   0  0
    9.6650    5.8347    0.0000 C   0  0
    8.9374    5.8347    0.0000 C   0  0
    8.2097    6.2520    0.0000 C   0  0
    7.4821    5.8347    0.0000 C   0  0
    6.7544    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   15.1870    7.3897    0.0000 C   0  0
   14.4594    6.9739    0.0000 C   0  0
   13.7318    7.3897    0.0000 C   0  0
   13.0041    6.9739    0.0000 C   0  0
   12.2765    7.3897    0.0000 C   0  0
   11.5488    6.9739    0.0000 C   0  0
   10.8212    7.3897    0.0000 C   0  0
   10.0935    6.9739    0.0000 C   0  0
    9.3659    7.3897    0.0000 C   0  0
    8.6382    6.9739    0.0000 C   0  0
    7.9106    7.3897    0.0000 C   0  0
    7.1829    6.9739    0.0000 C   0  0
    6.4553    7.3897    0.0000 C   0  0
    5.7276    6.9739    0.0000 C   0  0
    5.0000    7.3897    0.0000 C   0  0
   19.3872   10.0637    0.0000 C   0  0
   18.6595    9.6469    0.0000 C   0  0
   17.9319   10.0637    0.0000 C   0  0
   17.2042   10.0637    0.0000 C   0  0
   16.4766    9.6469    0.0000 C   0  0
   15.7489   10.0637    0.0000 C   0  0
   15.0213   10.0637    0.0000 C   0  0
   14.2937    9.6469    0.0000 C   0  0
   13.5660   10.0637    0.0000 C   0  0
   12.8384   10.0637    0.0000 C   0  0
   12.1107    9.6469    0.0000 C   0  0
   11.3831   10.0637    0.0000 C   0  0
   10.6554   10.0637    0.0000 C   0  0
    9.9278    9.6469    0.0000 C   0  0
    9.2001   10.0637    0.0000 C   0  0
    8.4725   10.0637    0.0000 C   0  0
    7.7448    9.6469    0.0000 C   0  0
    7.0172   10.0637    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010405

> <Synonyms>
LMGL03010405

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010405

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23156

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5245    7.3897    0.0000 C   0  0
   18.8023    6.9739    0.0000 C   0  0  1  0  0  0
   18.0805    7.3897    0.0000 C   0  0
   17.3583    6.9739    0.0000 O   0  0
   16.6364    7.3897    0.0000 C   0  0
   16.6364    8.2241    0.0000 O   0  0
   18.3851    6.2519    0.0000 O   0  0
   17.6631    5.8347    0.0000 C   0  0
   17.6631    5.0000    0.0000 O   0  0
   16.9412    6.2519    0.0000 C   0  0
   15.9144    6.9739    0.0000 C   0  0
   19.5245    8.2234    0.0000 O   0  0
   20.1140    8.8130    0.0000 C   0  0
   20.1140    9.6468    0.0000 C   0  0
   20.8361    8.3960    0.0000 O   0  0
   16.2137    5.8347    0.0000 C   0  0
   15.4860    6.2519    0.0000 C   0  0
   14.7584    5.8347    0.0000 C   0  0
   14.0308    6.2519    0.0000 C   0  0
   13.3031    5.8347    0.0000 C   0  0
   12.5755    6.2519    0.0000 C   0  0
   11.8479    5.8347    0.0000 C   0  0
   11.1202    5.8347    0.0000 C   0  0
   10.3926    6.2519    0.0000 C   0  0
    9.6650    5.8347    0.0000 C   0  0
    8.9373    6.2519    0.0000 C   0  0
    8.2097    5.8347    0.0000 C   0  0
    7.4820    6.2519    0.0000 C   0  0
    6.7544    5.8347    0.0000 C   0  0
    6.0268    6.2519    0.0000 C   0  0
   15.1869    7.3897    0.0000 C   0  0
   14.4593    6.9739    0.0000 C   0  0
   13.7316    7.3897    0.0000 C   0  0
   13.0040    6.9739    0.0000 C   0  0
   12.2764    7.3897    0.0000 C   0  0
   11.5487    6.9739    0.0000 C   0  0
   10.8211    7.3897    0.0000 C   0  0
   10.0934    7.3897    0.0000 C   0  0
    9.3658    6.9739    0.0000 C   0  0
    8.6382    7.3897    0.0000 C   0  0
    7.9105    6.9739    0.0000 C   0  0
    7.1829    7.3897    0.0000 C   0  0
    6.4553    6.9739    0.0000 C   0  0
    5.7276    7.3897    0.0000 C   0  0
    5.0000    6.9739    0.0000 C   0  0
   19.3870   10.0636    0.0000 C   0  0
   18.6593    9.6469    0.0000 C   0  0
   17.9317   10.0636    0.0000 C   0  0
   17.2041   10.0636    0.0000 C   0  0
   16.4764    9.6469    0.0000 C   0  0
   15.7488   10.0636    0.0000 C   0  0
   15.0212   10.0636    0.0000 C   0  0
   14.2935    9.6469    0.0000 C   0  0
   13.5659   10.0636    0.0000 C   0  0
   12.8383   10.0636    0.0000 C   0  0
   12.1106    9.6469    0.0000 C   0  0
   11.3830   10.0636    0.0000 C   0  0
   10.6553   10.0636    0.0000 C   0  0
    9.9277    9.6469    0.0000 C   0  0
    9.2001   10.0636    0.0000 C   0  0
    8.4724   10.0636    0.0000 C   0  0
    7.7448    9.6469    0.0000 C   0  0
    7.0172   10.0636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010406

> <Synonyms>
LMGL03010406

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010406

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23157

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.0156    7.3544    0.0000 C   0  0
   18.3040    6.9448    0.0000 C   0  0  1  0  0  0
   17.5928    7.3544    0.0000 C   0  0
   16.8813    6.9448    0.0000 O   0  0
   16.1701    7.3544    0.0000 C   0  0
   16.1701    8.1766    0.0000 O   0  0
   17.8929    6.2335    0.0000 O   0  0
   17.1816    5.8223    0.0000 C   0  0
   17.1816    5.0000    0.0000 O   0  0
   16.4704    6.2335    0.0000 C   0  0
   15.4587    6.9448    0.0000 C   0  0
   19.0156    8.1759    0.0000 O   0  0
   19.5964    8.7568    0.0000 C   0  0
   19.5964    9.5782    0.0000 C   0  0
   20.3078    8.3459    0.0000 O   0  0
   15.7536    5.8223    0.0000 C   0  0
   15.0367    6.2335    0.0000 C   0  0
   14.3197    5.8223    0.0000 C   0  0
   13.6028    6.2335    0.0000 C   0  0
   12.8859    5.8223    0.0000 C   0  0
   12.1690    6.2335    0.0000 C   0  0
   11.4521    5.8223    0.0000 C   0  0
   10.7352    6.2335    0.0000 C   0  0
   10.0183    5.8223    0.0000 C   0  0
    9.3014    6.2335    0.0000 C   0  0
    8.5845    5.8223    0.0000 C   0  0
    7.8676    6.2335    0.0000 C   0  0
    7.1507    5.8223    0.0000 C   0  0
    6.4338    6.2335    0.0000 C   0  0
    5.7169    5.8223    0.0000 C   0  0
    5.0000    6.2335    0.0000 C   0  0
   14.7419    7.3544    0.0000 C   0  0
   14.0250    6.9448    0.0000 C   0  0
   13.3081    7.3544    0.0000 C   0  0
   12.5912    6.9448    0.0000 C   0  0
   11.8743    7.3544    0.0000 C   0  0
   11.1574    6.9448    0.0000 C   0  0
   10.4405    7.3544    0.0000 C   0  0
    9.7236    6.9448    0.0000 C   0  0
    9.0067    7.3544    0.0000 C   0  0
    8.2898    6.9448    0.0000 C   0  0
    7.5729    7.3544    0.0000 C   0  0
    6.8560    6.9448    0.0000 C   0  0
    6.1391    7.3544    0.0000 C   0  0
    5.4222    6.9448    0.0000 C   0  0
   18.8801    9.9890    0.0000 C   0  0
   18.1631    9.5783    0.0000 C   0  0
   17.4462    9.9890    0.0000 C   0  0
   16.7293    9.5783    0.0000 C   0  0
   16.0124    9.9890    0.0000 C   0  0
   15.2955    9.5783    0.0000 C   0  0
   14.5786    9.9890    0.0000 C   0  0
   13.8617    9.5783    0.0000 C   0  0
   13.1448    9.9890    0.0000 C   0  0
   12.4279    9.5783    0.0000 C   0  0
   11.7110    9.9890    0.0000 C   0  0
   10.9941    9.5783    0.0000 C   0  0
   10.2772    9.9890    0.0000 C   0  0
    9.5603    9.5783    0.0000 C   0  0
    8.8434    9.9890    0.0000 C   0  0
    8.1265    9.5783    0.0000 C   0  0
    7.4096    9.9890    0.0000 C   0  0
    6.6927    9.5783    0.0000 C   0  0
    5.9758    9.9890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010407

> <Synonyms>
LMGL03010407

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010407

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23158

> <Molecular_Formula>
C58H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.84589

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.6800    7.3694    0.0000 C   0  0
   17.9640    6.9572    0.0000 C   0  0  1  0  0  0
   17.2482    7.3694    0.0000 C   0  0
   16.5322    6.9572    0.0000 O   0  0
   15.8164    7.3694    0.0000 C   0  0
   15.8164    8.1968    0.0000 O   0  0
   17.5502    6.2413    0.0000 O   0  0
   16.8344    5.8276    0.0000 C   0  0
   16.8344    5.0000    0.0000 O   0  0
   16.1186    6.2413    0.0000 C   0  0
   15.1005    6.9572    0.0000 C   0  0
   18.6800    8.1961    0.0000 O   0  0
   19.2645    8.7807    0.0000 C   0  0
   19.2645    9.6074    0.0000 C   0  0
   19.9805    8.3673    0.0000 O   0  0
   15.3972    5.8276    0.0000 C   0  0
   14.6758    6.2413    0.0000 C   0  0
   13.9543    5.8276    0.0000 C   0  0
   13.2328    6.2413    0.0000 C   0  0
   12.5113    5.8276    0.0000 C   0  0
   11.7899    6.2413    0.0000 C   0  0
   11.0684    5.8276    0.0000 C   0  0
   10.3469    5.8276    0.0000 C   0  0
    9.6254    6.2413    0.0000 C   0  0
    8.9040    5.8276    0.0000 C   0  0
    8.1825    5.8276    0.0000 C   0  0
    7.4610    6.2413    0.0000 C   0  0
    6.7396    5.8276    0.0000 C   0  0
    6.0181    6.2413    0.0000 C   0  0
    5.2966    5.8276    0.0000 C   0  0
   14.3792    7.3694    0.0000 C   0  0
   13.6577    6.9572    0.0000 C   0  0
   12.9362    7.3694    0.0000 C   0  0
   12.2147    6.9572    0.0000 C   0  0
   11.4933    7.3694    0.0000 C   0  0
   10.7718    6.9572    0.0000 C   0  0
   10.0503    7.3694    0.0000 C   0  0
    9.3288    7.3694    0.0000 C   0  0
    8.6074    6.9572    0.0000 C   0  0
    7.8859    7.3694    0.0000 C   0  0
    7.1644    6.9572    0.0000 C   0  0
    6.4429    7.3694    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3694    0.0000 C   0  0
   18.5437   10.0208    0.0000 C   0  0
   17.8222    9.6075    0.0000 C   0  0
   17.1007   10.0208    0.0000 C   0  0
   16.3792    9.6075    0.0000 C   0  0
   15.6578   10.0208    0.0000 C   0  0
   14.9363    9.6075    0.0000 C   0  0
   14.2148   10.0208    0.0000 C   0  0
   13.4934    9.6075    0.0000 C   0  0
   12.7719   10.0208    0.0000 C   0  0
   12.0504    9.6075    0.0000 C   0  0
   11.3289   10.0208    0.0000 C   0  0
   10.6075    9.6075    0.0000 C   0  0
    9.8860   10.0208    0.0000 C   0  0
    9.1645    9.6075    0.0000 C   0  0
    8.4430   10.0208    0.0000 C   0  0
    7.7216    9.6075    0.0000 C   0  0
    7.0001   10.0208    0.0000 C   0  0
    6.2786    9.6075    0.0000 C   0  0
    5.5571   10.0208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010408

> <Synonyms>
LMGL03010408

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010408

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23159

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3402    7.3594    0.0000 C   0  0
   18.6272    6.9489    0.0000 C   0  0  1  0  0  0
   17.9145    7.3594    0.0000 C   0  0
   17.2015    6.9489    0.0000 O   0  0
   16.4888    7.3594    0.0000 C   0  0
   16.4888    8.1832    0.0000 O   0  0
   18.2152    6.2361    0.0000 O   0  0
   17.5024    5.8241    0.0000 C   0  0
   17.5024    5.0000    0.0000 O   0  0
   16.7897    6.2361    0.0000 C   0  0
   15.7760    6.9489    0.0000 C   0  0
   19.3402    8.1825    0.0000 O   0  0
   19.9222    8.7646    0.0000 C   0  0
   19.9222    9.5878    0.0000 C   0  0
   20.6352    8.3530    0.0000 O   0  0
   16.0714    5.8241    0.0000 C   0  0
   15.3530    6.2361    0.0000 C   0  0
   14.6346    5.8241    0.0000 C   0  0
   13.9162    6.2361    0.0000 C   0  0
   13.1978    5.8241    0.0000 C   0  0
   12.4794    6.2361    0.0000 C   0  0
   11.7610    5.8241    0.0000 C   0  0
   11.0426    5.8241    0.0000 C   0  0
   10.3242    6.2361    0.0000 C   0  0
    9.6058    5.8241    0.0000 C   0  0
    8.8874    6.2361    0.0000 C   0  0
    8.1690    5.8241    0.0000 C   0  0
    7.4506    6.2361    0.0000 C   0  0
    6.7322    5.8241    0.0000 C   0  0
    6.0137    6.2361    0.0000 C   0  0
   15.0577    7.3594    0.0000 C   0  0
   14.3393    6.9489    0.0000 C   0  0
   13.6208    7.3594    0.0000 C   0  0
   12.9024    6.9489    0.0000 C   0  0
   12.1840    7.3594    0.0000 C   0  0
   11.4656    6.9489    0.0000 C   0  0
   10.7472    7.3594    0.0000 C   0  0
   10.0288    6.9489    0.0000 C   0  0
    9.3104    7.3594    0.0000 C   0  0
    8.5920    6.9489    0.0000 C   0  0
    7.8736    7.3594    0.0000 C   0  0
    7.1552    6.9489    0.0000 C   0  0
    6.4368    7.3594    0.0000 C   0  0
    5.7184    6.9489    0.0000 C   0  0
    5.0000    7.3594    0.0000 C   0  0
   19.2044    9.9994    0.0000 C   0  0
   18.4860    9.5879    0.0000 C   0  0
   17.7676    9.9994    0.0000 C   0  0
   17.0492    9.5879    0.0000 C   0  0
   16.3308    9.9994    0.0000 C   0  0
   15.6124    9.5879    0.0000 C   0  0
   14.8940    9.9994    0.0000 C   0  0
   14.1756    9.5879    0.0000 C   0  0
   13.4572    9.9994    0.0000 C   0  0
   12.7388    9.5879    0.0000 C   0  0
   12.0204    9.9994    0.0000 C   0  0
   11.3020    9.5879    0.0000 C   0  0
   10.5836    9.9994    0.0000 C   0  0
    9.8652    9.5879    0.0000 C   0  0
    9.1468    9.9994    0.0000 C   0  0
    8.4284    9.5879    0.0000 C   0  0
    7.7100    9.9994    0.0000 C   0  0
    6.9916    9.5879    0.0000 C   0  0
    6.2732    9.9994    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010409

> <Synonyms>
LMGL03010409

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010409

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23160

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8141    7.3643    0.0000 C   0  0
   18.0996    6.9529    0.0000 C   0  0  1  0  0  0
   17.3854    7.3643    0.0000 C   0  0
   16.6709    6.9529    0.0000 O   0  0
   15.9567    7.3643    0.0000 C   0  0
   15.9567    8.1898    0.0000 O   0  0
   17.6867    6.2386    0.0000 O   0  0
   16.9724    5.8258    0.0000 C   0  0
   16.9724    5.0000    0.0000 O   0  0
   16.2582    6.2386    0.0000 C   0  0
   15.2424    6.9529    0.0000 C   0  0
   18.8141    8.1891    0.0000 O   0  0
   19.3973    8.7724    0.0000 C   0  0
   19.3973    9.5973    0.0000 C   0  0
   20.1117    8.3599    0.0000 O   0  0
   15.5384    5.8258    0.0000 C   0  0
   14.8185    6.2386    0.0000 C   0  0
   14.0987    5.8258    0.0000 C   0  0
   13.3788    6.2386    0.0000 C   0  0
   12.6589    5.8258    0.0000 C   0  0
   11.9390    6.2386    0.0000 C   0  0
   11.2191    5.8258    0.0000 C   0  0
   10.4992    5.8258    0.0000 C   0  0
    9.7793    6.2386    0.0000 C   0  0
    9.0594    5.8258    0.0000 C   0  0
    8.3395    5.8258    0.0000 C   0  0
    7.6196    6.2386    0.0000 C   0  0
    6.8997    5.8258    0.0000 C   0  0
    6.1798    6.2386    0.0000 C   0  0
    5.4599    5.8258    0.0000 C   0  0
   14.5226    7.3643    0.0000 C   0  0
   13.8027    6.9529    0.0000 C   0  0
   13.0828    7.3643    0.0000 C   0  0
   12.3629    6.9529    0.0000 C   0  0
   11.6430    7.3643    0.0000 C   0  0
   10.9231    6.9529    0.0000 C   0  0
   10.2032    7.3643    0.0000 C   0  0
    9.4833    6.9529    0.0000 C   0  0
    8.7634    7.3643    0.0000 C   0  0
    8.0435    6.9529    0.0000 C   0  0
    7.3237    7.3643    0.0000 C   0  0
    6.6038    6.9529    0.0000 C   0  0
    5.8839    7.3643    0.0000 C   0  0
    5.1640    6.9529    0.0000 C   0  0
   18.6780   10.0098    0.0000 C   0  0
   17.9581    9.5974    0.0000 C   0  0
   17.2382   10.0098    0.0000 C   0  0
   16.5183    9.5974    0.0000 C   0  0
   15.7984   10.0098    0.0000 C   0  0
   15.0785    9.5974    0.0000 C   0  0
   14.3586   10.0098    0.0000 C   0  0
   13.6387    9.5974    0.0000 C   0  0
   12.9188   10.0098    0.0000 C   0  0
   12.1989    9.5974    0.0000 C   0  0
   11.4790   10.0098    0.0000 C   0  0
   10.7591    9.5974    0.0000 C   0  0
   10.0393   10.0098    0.0000 C   0  0
    9.3194    9.5974    0.0000 C   0  0
    8.5995   10.0098    0.0000 C   0  0
    7.8796    9.5974    0.0000 C   0  0
    7.1597   10.0098    0.0000 C   0  0
    6.4398    9.5974    0.0000 C   0  0
    5.7199   10.0098    0.0000 C   0  0
    5.0000    9.5974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010410

> <Synonyms>
LMGL03010410

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010410

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23161

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8139    7.3642    0.0000 C   0  0
   18.0994    6.9529    0.0000 C   0  0  1  0  0  0
   17.3852    7.3642    0.0000 C   0  0
   16.6707    6.9529    0.0000 O   0  0
   15.9565    7.3642    0.0000 C   0  0
   15.9565    8.1898    0.0000 O   0  0
   17.6865    6.2386    0.0000 O   0  0
   16.9723    5.8258    0.0000 C   0  0
   16.9723    5.0000    0.0000 O   0  0
   16.2581    6.2386    0.0000 C   0  0
   15.2422    6.9529    0.0000 C   0  0
   18.8139    8.1891    0.0000 O   0  0
   19.3971    8.7724    0.0000 C   0  0
   19.3971    9.5973    0.0000 C   0  0
   20.1115    8.3599    0.0000 O   0  0
   15.5383    5.8258    0.0000 C   0  0
   14.8184    6.2386    0.0000 C   0  0
   14.0985    5.8258    0.0000 C   0  0
   13.3786    6.2386    0.0000 C   0  0
   12.6588    5.8258    0.0000 C   0  0
   11.9389    6.2386    0.0000 C   0  0
   11.2190    5.8258    0.0000 C   0  0
   10.4991    5.8258    0.0000 C   0  0
    9.7792    6.2386    0.0000 C   0  0
    9.0593    5.8258    0.0000 C   0  0
    8.3395    6.2386    0.0000 C   0  0
    7.6196    5.8258    0.0000 C   0  0
    6.8997    6.2386    0.0000 C   0  0
    6.1798    5.8258    0.0000 C   0  0
    5.4599    6.2386    0.0000 C   0  0
   14.5225    7.3642    0.0000 C   0  0
   13.8026    6.9529    0.0000 C   0  0
   13.0827    7.3642    0.0000 C   0  0
   12.3628    6.9529    0.0000 C   0  0
   11.6429    7.3642    0.0000 C   0  0
   10.9230    6.9529    0.0000 C   0  0
   10.2032    7.3642    0.0000 C   0  0
    9.4833    7.3642    0.0000 C   0  0
    8.7634    6.9529    0.0000 C   0  0
    8.0435    7.3642    0.0000 C   0  0
    7.3236    6.9529    0.0000 C   0  0
    6.6037    7.3642    0.0000 C   0  0
    5.8839    6.9529    0.0000 C   0  0
    5.1640    7.3642    0.0000 C   0  0
   18.6778   10.0097    0.0000 C   0  0
   17.9579    9.5974    0.0000 C   0  0
   17.2380   10.0097    0.0000 C   0  0
   16.5181    9.5974    0.0000 C   0  0
   15.7983   10.0097    0.0000 C   0  0
   15.0784    9.5974    0.0000 C   0  0
   14.3585   10.0097    0.0000 C   0  0
   13.6386    9.5974    0.0000 C   0  0
   12.9187   10.0097    0.0000 C   0  0
   12.1988    9.5974    0.0000 C   0  0
   11.4789   10.0097    0.0000 C   0  0
   10.7591    9.5974    0.0000 C   0  0
   10.0392   10.0097    0.0000 C   0  0
    9.3193    9.5974    0.0000 C   0  0
    8.5994   10.0097    0.0000 C   0  0
    7.8795    9.5974    0.0000 C   0  0
    7.1596   10.0097    0.0000 C   0  0
    6.4398    9.5974    0.0000 C   0  0
    5.7199   10.0097    0.0000 C   0  0
    5.0000    9.5974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010411

> <Synonyms>
LMGL03010411

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010411

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23162

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3102    7.3544    0.0000 C   0  0
   18.5987    6.9448    0.0000 C   0  0  1  0  0  0
   17.8874    7.3544    0.0000 C   0  0
   17.1759    6.9448    0.0000 O   0  0
   16.4647    7.3544    0.0000 C   0  0
   16.4647    8.1766    0.0000 O   0  0
   18.1875    6.2335    0.0000 O   0  0
   17.4762    5.8223    0.0000 C   0  0
   17.4762    5.0000    0.0000 O   0  0
   16.7650    6.2335    0.0000 C   0  0
   15.7534    6.9448    0.0000 C   0  0
   19.3102    8.1759    0.0000 O   0  0
   19.8910    8.7567    0.0000 C   0  0
   19.8910    9.5782    0.0000 C   0  0
   20.6024    8.3459    0.0000 O   0  0
   16.0482    5.8223    0.0000 C   0  0
   15.3313    6.2335    0.0000 C   0  0
   14.6144    5.8223    0.0000 C   0  0
   13.8975    6.2335    0.0000 C   0  0
   13.1806    5.8223    0.0000 C   0  0
   12.4637    6.2335    0.0000 C   0  0
   11.7468    5.8223    0.0000 C   0  0
   11.0299    6.2335    0.0000 C   0  0
   10.3130    5.8223    0.0000 C   0  0
    9.5961    6.2335    0.0000 C   0  0
    8.8792    5.8223    0.0000 C   0  0
    8.1623    6.2335    0.0000 C   0  0
    7.4454    5.8223    0.0000 C   0  0
    6.7285    6.2335    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
   15.0366    7.3544    0.0000 C   0  0
   14.3197    6.9448    0.0000 C   0  0
   13.6028    7.3544    0.0000 C   0  0
   12.8859    6.9448    0.0000 C   0  0
   12.1690    7.3544    0.0000 C   0  0
   11.4521    6.9448    0.0000 C   0  0
   10.7352    7.3544    0.0000 C   0  0
   10.0183    6.9448    0.0000 C   0  0
    9.3014    7.3544    0.0000 C   0  0
    8.5845    6.9448    0.0000 C   0  0
    7.8676    7.3544    0.0000 C   0  0
    7.1507    6.9448    0.0000 C   0  0
    6.4338    7.3544    0.0000 C   0  0
    5.7169    6.9448    0.0000 C   0  0
    5.0000    7.3544    0.0000 C   0  0
   19.1747    9.9889    0.0000 C   0  0
   18.4578    9.5783    0.0000 C   0  0
   17.7409    9.9889    0.0000 C   0  0
   17.0240    9.5783    0.0000 C   0  0
   16.3071    9.9889    0.0000 C   0  0
   15.5902    9.5783    0.0000 C   0  0
   14.8733    9.9889    0.0000 C   0  0
   14.1564    9.5783    0.0000 C   0  0
   13.4395    9.9889    0.0000 C   0  0
   12.7226    9.5783    0.0000 C   0  0
   12.0057    9.9889    0.0000 C   0  0
   11.2888    9.5783    0.0000 C   0  0
   10.5719    9.9889    0.0000 C   0  0
    9.8550    9.5783    0.0000 C   0  0
    9.1381    9.9889    0.0000 C   0  0
    8.4212    9.5783    0.0000 C   0  0
    7.7043    9.9889    0.0000 C   0  0
    6.9874    9.5783    0.0000 C   0  0
    6.2705    9.9889    0.0000 C   0  0
    5.5536    9.5783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010412

> <Synonyms>
LMGL03010412

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010412

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23163

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8140    7.3642    0.0000 C   0  0
   18.0995    6.9529    0.0000 C   0  0  1  0  0  0
   17.3853    7.3642    0.0000 C   0  0
   16.6708    6.9529    0.0000 O   0  0
   15.9566    7.3642    0.0000 C   0  0
   15.9566    8.1898    0.0000 O   0  0
   17.6867    6.2386    0.0000 O   0  0
   16.9724    5.8258    0.0000 C   0  0
   16.9724    5.0000    0.0000 O   0  0
   16.2582    6.2386    0.0000 C   0  0
   15.2423    6.9529    0.0000 C   0  0
   18.8140    8.1891    0.0000 O   0  0
   19.3972    8.7724    0.0000 C   0  0
   19.3972    9.5973    0.0000 C   0  0
   20.1116    8.3599    0.0000 O   0  0
   15.5384    5.8258    0.0000 C   0  0
   14.8185    6.2386    0.0000 C   0  0
   14.0986    5.8258    0.0000 C   0  0
   13.3787    6.2386    0.0000 C   0  0
   12.6588    5.8258    0.0000 C   0  0
   11.9389    6.2386    0.0000 C   0  0
   11.2191    5.8258    0.0000 C   0  0
   10.4992    5.8258    0.0000 C   0  0
    9.7793    6.2386    0.0000 C   0  0
    9.0594    5.8258    0.0000 C   0  0
    8.3395    6.2386    0.0000 C   0  0
    7.6196    5.8258    0.0000 C   0  0
    6.8997    6.2386    0.0000 C   0  0
    6.1798    5.8258    0.0000 C   0  0
    5.4599    6.2386    0.0000 C   0  0
   14.5225    7.3642    0.0000 C   0  0
   13.8027    6.9529    0.0000 C   0  0
   13.0828    7.3642    0.0000 C   0  0
   12.3629    6.9529    0.0000 C   0  0
   11.6430    7.3642    0.0000 C   0  0
   10.9231    6.9529    0.0000 C   0  0
   10.2032    7.3642    0.0000 C   0  0
    9.4833    6.9529    0.0000 C   0  0
    8.7634    7.3642    0.0000 C   0  0
    8.0435    6.9529    0.0000 C   0  0
    7.3236    7.3642    0.0000 C   0  0
    6.6038    6.9529    0.0000 C   0  0
    5.8839    7.3642    0.0000 C   0  0
    5.1640    6.9529    0.0000 C   0  0
   18.6779   10.0097    0.0000 C   0  0
   17.9580    9.5974    0.0000 C   0  0
   17.2381   10.0097    0.0000 C   0  0
   16.5182    9.5974    0.0000 C   0  0
   15.7984   10.0097    0.0000 C   0  0
   15.0785    9.5974    0.0000 C   0  0
   14.3586   10.0097    0.0000 C   0  0
   13.6387    9.5974    0.0000 C   0  0
   12.9188   10.0097    0.0000 C   0  0
   12.1989    9.5974    0.0000 C   0  0
   11.4790   10.0097    0.0000 C   0  0
   10.7591   10.0097    0.0000 C   0  0
   10.0392    9.5974    0.0000 C   0  0
    9.3193   10.0097    0.0000 C   0  0
    8.5995    9.5974    0.0000 C   0  0
    7.8796   10.0097    0.0000 C   0  0
    7.1597    9.5974    0.0000 C   0  0
    6.4398   10.0097    0.0000 C   0  0
    5.7199    9.5974    0.0000 C   0  0
    5.0000   10.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010413

> <Synonyms>
LMGL03010413

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010413

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23164

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8138    7.3642    0.0000 C   0  0
   18.0993    6.9529    0.0000 C   0  0  1  0  0  0
   17.3851    7.3642    0.0000 C   0  0
   16.6707    6.9529    0.0000 O   0  0
   15.9565    7.3642    0.0000 C   0  0
   15.9565    8.1898    0.0000 O   0  0
   17.6865    6.2386    0.0000 O   0  0
   16.9722    5.8258    0.0000 C   0  0
   16.9722    5.0000    0.0000 O   0  0
   16.2580    6.2386    0.0000 C   0  0
   15.2422    6.9529    0.0000 C   0  0
   18.8138    8.1891    0.0000 O   0  0
   19.3970    8.7724    0.0000 C   0  0
   19.3970    9.5972    0.0000 C   0  0
   20.1114    8.3598    0.0000 O   0  0
   15.5382    5.8258    0.0000 C   0  0
   14.8184    6.2386    0.0000 C   0  0
   14.0985    5.8258    0.0000 C   0  0
   13.3786    6.2386    0.0000 C   0  0
   12.6587    5.8258    0.0000 C   0  0
   11.9388    6.2386    0.0000 C   0  0
   11.2190    5.8258    0.0000 C   0  0
   10.4991    6.2386    0.0000 C   0  0
    9.7792    5.8258    0.0000 C   0  0
    9.0593    6.2386    0.0000 C   0  0
    8.3394    5.8258    0.0000 C   0  0
    7.6196    6.2386    0.0000 C   0  0
    6.8997    5.8258    0.0000 C   0  0
    6.1798    6.2386    0.0000 C   0  0
    5.4599    5.8258    0.0000 C   0  0
   14.5224    7.3642    0.0000 C   0  0
   13.8025    6.9529    0.0000 C   0  0
   13.0827    7.3642    0.0000 C   0  0
   12.3628    6.9529    0.0000 C   0  0
   11.6429    7.3642    0.0000 C   0  0
   10.9230    6.9529    0.0000 C   0  0
   10.2031    7.3642    0.0000 C   0  0
    9.4833    7.3642    0.0000 C   0  0
    8.7634    6.9529    0.0000 C   0  0
    8.0435    7.3642    0.0000 C   0  0
    7.3236    6.9529    0.0000 C   0  0
    6.6037    7.3642    0.0000 C   0  0
    5.8839    6.9529    0.0000 C   0  0
    5.1640    7.3642    0.0000 C   0  0
   18.6777   10.0097    0.0000 C   0  0
   17.9578    9.5973    0.0000 C   0  0
   17.2380   10.0097    0.0000 C   0  0
   16.5181    9.5973    0.0000 C   0  0
   15.7982   10.0097    0.0000 C   0  0
   15.0783    9.5973    0.0000 C   0  0
   14.3584   10.0097    0.0000 C   0  0
   13.6386    9.5973    0.0000 C   0  0
   12.9187   10.0097    0.0000 C   0  0
   12.1988    9.5973    0.0000 C   0  0
   11.4789   10.0097    0.0000 C   0  0
   10.7590   10.0097    0.0000 C   0  0
   10.0392    9.5973    0.0000 C   0  0
    9.3193   10.0097    0.0000 C   0  0
    8.5994    9.5973    0.0000 C   0  0
    7.8795   10.0097    0.0000 C   0  0
    7.1596    9.5973    0.0000 C   0  0
    6.4398   10.0097    0.0000 C   0  0
    5.7199    9.5973    0.0000 C   0  0
    5.0000   10.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010414

> <Synonyms>
LMGL03010414

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010414

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23165

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8427    7.3692    0.0000 C   0  0
   18.1267    6.9570    0.0000 C   0  0  1  0  0  0
   17.4110    7.3692    0.0000 C   0  0
   16.6951    6.9570    0.0000 O   0  0
   15.9794    7.3692    0.0000 C   0  0
   15.9794    8.1964    0.0000 O   0  0
   17.7130    6.2412    0.0000 O   0  0
   16.9972    5.8275    0.0000 C   0  0
   16.9972    5.0000    0.0000 O   0  0
   16.2816    6.2412    0.0000 C   0  0
   15.2636    6.9570    0.0000 C   0  0
   18.8427    8.1957    0.0000 O   0  0
   19.4271    8.7803    0.0000 C   0  0
   19.4271    9.6069    0.0000 C   0  0
   20.1430    8.3669    0.0000 O   0  0
   15.5603    5.8275    0.0000 C   0  0
   14.8389    6.2412    0.0000 C   0  0
   14.1175    5.8275    0.0000 C   0  0
   13.3961    6.2412    0.0000 C   0  0
   12.6747    5.8275    0.0000 C   0  0
   11.9534    6.2412    0.0000 C   0  0
   11.2320    5.8275    0.0000 C   0  0
   10.5106    6.2412    0.0000 C   0  0
    9.7892    5.8275    0.0000 C   0  0
    9.0678    6.2412    0.0000 C   0  0
    8.3464    5.8275    0.0000 C   0  0
    7.6250    6.2412    0.0000 C   0  0
    6.9037    5.8275    0.0000 C   0  0
    6.1823    6.2412    0.0000 C   0  0
    5.4609    5.8275    0.0000 C   0  0
   14.5423    7.3692    0.0000 C   0  0
   13.8209    6.9570    0.0000 C   0  0
   13.0996    7.3692    0.0000 C   0  0
   12.3782    6.9570    0.0000 C   0  0
   11.6568    7.3692    0.0000 C   0  0
   10.9354    6.9570    0.0000 C   0  0
   10.2140    7.3692    0.0000 C   0  0
    9.4926    6.9570    0.0000 C   0  0
    8.7712    7.3692    0.0000 C   0  0
    8.0499    6.9570    0.0000 C   0  0
    7.3285    7.3692    0.0000 C   0  0
    6.6071    6.9570    0.0000 C   0  0
    5.8857    7.3692    0.0000 C   0  0
    5.1643    6.9570    0.0000 C   0  0
   18.7063   10.0201    0.0000 C   0  0
   17.9849    9.6070    0.0000 C   0  0
   17.2636   10.0201    0.0000 C   0  0
   16.5422    9.6070    0.0000 C   0  0
   15.8208   10.0201    0.0000 C   0  0
   15.0994    9.6070    0.0000 C   0  0
   14.3780   10.0201    0.0000 C   0  0
   13.6566    9.6070    0.0000 C   0  0
   12.9352    9.6070    0.0000 C   0  0
   12.2139   10.0201    0.0000 C   0  0
   11.4925    9.6070    0.0000 C   0  0
   10.7711    9.6070    0.0000 C   0  0
   10.0497   10.0201    0.0000 C   0  0
    9.3283    9.6070    0.0000 C   0  0
    8.6069    9.6070    0.0000 C   0  0
    7.8855   10.0201    0.0000 C   0  0
    7.1642    9.6070    0.0000 C   0  0
    6.4428   10.0201    0.0000 C   0  0
    5.7214    9.6070    0.0000 C   0  0
    5.0000   10.0201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010415

> <Synonyms>
LMGL03010415

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010415

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23166

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9032    7.3795    0.0000 C   0  0
   18.1841    6.9655    0.0000 C   0  0  1  0  0  0
   17.4653    7.3795    0.0000 C   0  0
   16.7462    6.9655    0.0000 O   0  0
   16.0274    7.3795    0.0000 C   0  0
   16.0274    8.2104    0.0000 O   0  0
   17.7686    6.2466    0.0000 O   0  0
   17.0497    5.8311    0.0000 C   0  0
   17.0497    5.0000    0.0000 O   0  0
   16.3309    6.2466    0.0000 C   0  0
   15.3085    6.9655    0.0000 C   0  0
   18.9032    8.2097    0.0000 O   0  0
   19.4902    8.7968    0.0000 C   0  0
   19.4902    9.6270    0.0000 C   0  0
   20.2092    8.3816    0.0000 O   0  0
   15.6065    5.8311    0.0000 C   0  0
   14.8819    6.2466    0.0000 C   0  0
   14.1574    5.8311    0.0000 C   0  0
   13.4328    6.2466    0.0000 C   0  0
   12.7083    5.8311    0.0000 C   0  0
   11.9838    6.2466    0.0000 C   0  0
   11.2592    5.8311    0.0000 C   0  0
   10.5347    5.8311    0.0000 C   0  0
    9.8101    6.2466    0.0000 C   0  0
    9.0856    5.8311    0.0000 C   0  0
    8.3611    6.2466    0.0000 C   0  0
    7.6365    5.8311    0.0000 C   0  0
    6.9120    6.2466    0.0000 C   0  0
    6.1874    5.8311    0.0000 C   0  0
   14.5841    7.3795    0.0000 C   0  0
   13.8595    6.9655    0.0000 C   0  0
   13.1350    7.3795    0.0000 C   0  0
   12.4104    6.9655    0.0000 C   0  0
   11.6859    7.3795    0.0000 C   0  0
   10.9614    6.9655    0.0000 C   0  0
   10.2368    7.3795    0.0000 C   0  0
    9.5123    7.3795    0.0000 C   0  0
    8.7877    6.9655    0.0000 C   0  0
    8.0632    7.3795    0.0000 C   0  0
    7.3387    6.9655    0.0000 C   0  0
    6.6141    7.3795    0.0000 C   0  0
    5.8896    6.9655    0.0000 C   0  0
    5.1650    7.3795    0.0000 C   0  0
   18.7663   10.0421    0.0000 C   0  0
   18.0417    9.6271    0.0000 C   0  0
   17.3172   10.0421    0.0000 C   0  0
   16.5926    9.6271    0.0000 C   0  0
   15.8681   10.0421    0.0000 C   0  0
   15.1436    9.6271    0.0000 C   0  0
   14.4190   10.0421    0.0000 C   0  0
   13.6945    9.6271    0.0000 C   0  0
   12.9699    9.6271    0.0000 C   0  0
   12.2454   10.0421    0.0000 C   0  0
   11.5209    9.6271    0.0000 C   0  0
   10.7963    9.6271    0.0000 C   0  0
   10.0718   10.0421    0.0000 C   0  0
    9.3472    9.6271    0.0000 C   0  0
    8.6227    9.6271    0.0000 C   0  0
    7.8982   10.0421    0.0000 C   0  0
    7.1736    9.6271    0.0000 C   0  0
    6.4491   10.0421    0.0000 C   0  0
    5.7245    9.6271    0.0000 C   0  0
    5.0000   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010416

> <Synonyms>
LMGL03010416

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010416

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23167

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8445    7.3695    0.0000 C   0  0
   18.1284    6.9572    0.0000 C   0  0  1  0  0  0
   17.4127    7.3695    0.0000 C   0  0
   16.6966    6.9572    0.0000 O   0  0
   15.9808    7.3695    0.0000 C   0  0
   15.9808    8.1969    0.0000 O   0  0
   17.7147    6.2413    0.0000 O   0  0
   16.9988    5.8276    0.0000 C   0  0
   16.9988    5.0000    0.0000 O   0  0
   16.2831    6.2413    0.0000 C   0  0
   15.2650    6.9572    0.0000 C   0  0
   18.8445    8.1962    0.0000 O   0  0
   19.4290    8.7808    0.0000 C   0  0
   19.4290    9.6075    0.0000 C   0  0
   20.1450    8.3673    0.0000 O   0  0
   15.5617    5.8276    0.0000 C   0  0
   14.8402    6.2413    0.0000 C   0  0
   14.1187    5.8276    0.0000 C   0  0
   13.3972    6.2413    0.0000 C   0  0
   12.6758    5.8276    0.0000 C   0  0
   11.9543    6.2413    0.0000 C   0  0
   11.2328    5.8276    0.0000 C   0  0
   10.5113    5.8276    0.0000 C   0  0
    9.7898    6.2413    0.0000 C   0  0
    9.0683    5.8276    0.0000 C   0  0
    8.3469    6.2413    0.0000 C   0  0
    7.6254    5.8276    0.0000 C   0  0
    6.9039    6.2413    0.0000 C   0  0
    6.1824    5.8276    0.0000 C   0  0
   14.5436    7.3695    0.0000 C   0  0
   13.8221    6.9572    0.0000 C   0  0
   13.1006    7.3695    0.0000 C   0  0
   12.3791    6.9572    0.0000 C   0  0
   11.6577    7.3695    0.0000 C   0  0
   10.9362    6.9572    0.0000 C   0  0
   10.2147    7.3695    0.0000 C   0  0
    9.4932    6.9572    0.0000 C   0  0
    8.7717    7.3695    0.0000 C   0  0
    8.0503    6.9572    0.0000 C   0  0
    7.3288    7.3695    0.0000 C   0  0
    6.6073    6.9572    0.0000 C   0  0
    5.8858    7.3695    0.0000 C   0  0
    5.1643    6.9572    0.0000 C   0  0
   18.7081   10.0208    0.0000 C   0  0
   17.9867    9.6076    0.0000 C   0  0
   17.2652   10.0208    0.0000 C   0  0
   16.5437    9.6076    0.0000 C   0  0
   15.8222   10.0208    0.0000 C   0  0
   15.1007    9.6076    0.0000 C   0  0
   14.3793   10.0208    0.0000 C   0  0
   13.6578    9.6076    0.0000 C   0  0
   12.9363   10.0208    0.0000 C   0  0
   12.2148    9.6076    0.0000 C   0  0
   11.4933   10.0208    0.0000 C   0  0
   10.7718   10.0208    0.0000 C   0  0
   10.0504    9.6076    0.0000 C   0  0
    9.3289   10.0208    0.0000 C   0  0
    8.6074   10.0208    0.0000 C   0  0
    7.8859    9.6076    0.0000 C   0  0
    7.1644   10.0208    0.0000 C   0  0
    6.4430    9.6076    0.0000 C   0  0
    5.7215   10.0208    0.0000 C   0  0
    5.0000    9.6076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010417

> <Synonyms>
LMGL03010417

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010417

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23168

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8738    7.3745    0.0000 C   0  0
   18.1562    6.9614    0.0000 C   0  0  1  0  0  0
   17.4389    7.3745    0.0000 C   0  0
   16.7213    6.9614    0.0000 O   0  0
   16.0041    7.3745    0.0000 C   0  0
   16.0041    8.2036    0.0000 O   0  0
   17.7416    6.2440    0.0000 O   0  0
   17.0242    5.8293    0.0000 C   0  0
   17.0242    5.0000    0.0000 O   0  0
   16.3069    6.2440    0.0000 C   0  0
   15.2867    6.9614    0.0000 C   0  0
   18.8738    8.2029    0.0000 O   0  0
   19.4595    8.7888    0.0000 C   0  0
   19.4595    9.6172    0.0000 C   0  0
   20.1770    8.3744    0.0000 O   0  0
   15.5840    5.8293    0.0000 C   0  0
   14.8610    6.2440    0.0000 C   0  0
   14.1380    5.8293    0.0000 C   0  0
   13.4150    6.2440    0.0000 C   0  0
   12.6920    5.8293    0.0000 C   0  0
   11.9690    6.2440    0.0000 C   0  0
   11.2460    5.8293    0.0000 C   0  0
   10.5230    6.2440    0.0000 C   0  0
    9.8000    5.8293    0.0000 C   0  0
    9.0770    6.2440    0.0000 C   0  0
    8.3539    5.8293    0.0000 C   0  0
    7.6309    6.2440    0.0000 C   0  0
    6.9079    5.8293    0.0000 C   0  0
    6.1849    6.2440    0.0000 C   0  0
   14.5638    7.3745    0.0000 C   0  0
   13.8408    6.9614    0.0000 C   0  0
   13.1178    7.3745    0.0000 C   0  0
   12.3948    6.9614    0.0000 C   0  0
   11.6717    7.3745    0.0000 C   0  0
   10.9487    6.9614    0.0000 C   0  0
   10.2257    7.3745    0.0000 C   0  0
    9.5027    6.9614    0.0000 C   0  0
    8.7797    7.3745    0.0000 C   0  0
    8.0567    6.9614    0.0000 C   0  0
    7.3337    7.3745    0.0000 C   0  0
    6.6107    6.9614    0.0000 C   0  0
    5.8877    7.3745    0.0000 C   0  0
    5.1647    6.9614    0.0000 C   0  0
   18.7371   10.0314    0.0000 C   0  0
   18.0141    9.6173    0.0000 C   0  0
   17.2911   10.0314    0.0000 C   0  0
   16.5681    9.6173    0.0000 C   0  0
   15.8451   10.0314    0.0000 C   0  0
   15.1221   10.0314    0.0000 C   0  0
   14.3991    9.6173    0.0000 C   0  0
   13.6761   10.0314    0.0000 C   0  0
   12.9531   10.0314    0.0000 C   0  0
   12.2301    9.6173    0.0000 C   0  0
   11.5071   10.0314    0.0000 C   0  0
   10.7841   10.0314    0.0000 C   0  0
   10.0610    9.6173    0.0000 C   0  0
    9.3380   10.0314    0.0000 C   0  0
    8.6150   10.0314    0.0000 C   0  0
    7.8920    9.6173    0.0000 C   0  0
    7.1690   10.0314    0.0000 C   0  0
    6.4460    9.6173    0.0000 C   0  0
    5.7230   10.0314    0.0000 C   0  0
    5.0000    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010418

> <Synonyms>
LMGL03010418

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010418

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
23169

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.2524    7.3897    0.0000 C   0  0
   19.5302    6.9739    0.0000 C   0  0  1  0  0  0
   18.8083    7.3897    0.0000 C   0  0
   18.0861    6.9739    0.0000 O   0  0
   17.3642    7.3897    0.0000 C   0  0
   17.3642    8.2242    0.0000 O   0  0
   19.1129    6.2520    0.0000 O   0  0
   18.3909    5.8347    0.0000 C   0  0
   18.3909    5.0000    0.0000 O   0  0
   17.6690    6.2520    0.0000 C   0  0
   16.6422    6.9739    0.0000 C   0  0
   20.2524    8.2235    0.0000 O   0  0
   20.8419    8.8131    0.0000 C   0  0
   20.8419    9.6468    0.0000 C   0  0
   21.5640    8.3961    0.0000 O   0  0
   16.9415    5.8347    0.0000 C   0  0
   16.2138    6.2520    0.0000 C   0  0
   15.4862    5.8347    0.0000 C   0  0
   14.7585    6.2520    0.0000 C   0  0
   14.0309    5.8347    0.0000 C   0  0
   13.3032    6.2520    0.0000 C   0  0
   12.5756    5.8347    0.0000 C   0  0
   11.8480    5.8347    0.0000 C   0  0
   11.1203    6.2520    0.0000 C   0  0
   10.3927    5.8347    0.0000 C   0  0
    9.6650    5.8347    0.0000 C   0  0
    8.9374    6.2520    0.0000 C   0  0
    8.2097    5.8347    0.0000 C   0  0
    7.4821    5.8347    0.0000 C   0  0
    6.7544    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   15.9147    7.3897    0.0000 C   0  0
   15.1870    6.9739    0.0000 C   0  0
   14.4594    7.3897    0.0000 C   0  0
   13.7318    6.9739    0.0000 C   0  0
   13.0041    7.3897    0.0000 C   0  0
   12.2765    6.9739    0.0000 C   0  0
   11.5488    7.3897    0.0000 C   0  0
   10.8212    7.3897    0.0000 C   0  0
   10.0935    6.9739    0.0000 C   0  0
    9.3659    7.3897    0.0000 C   0  0
    8.6382    6.9739    0.0000 C   0  0
    7.9106    7.3897    0.0000 C   0  0
    7.1829    6.9739    0.0000 C   0  0
    6.4553    7.3897    0.0000 C   0  0
    5.7276    6.9739    0.0000 C   0  0
    5.0000    7.3897    0.0000 C   0  0
   20.1148   10.0637    0.0000 C   0  0
   19.3872    9.6469    0.0000 C   0  0
   18.6595   10.0637    0.0000 C   0  0
   17.9319    9.6469    0.0000 C   0  0
   17.2042   10.0637    0.0000 C   0  0
   16.4766    9.6469    0.0000 C   0  0
   15.7489   10.0637    0.0000 C   0  0
   15.0213   10.0637    0.0000 C   0  0
   14.2937    9.6469    0.0000 C   0  0
   13.5660   10.0637    0.0000 C   0  0
   12.8384   10.0637    0.0000 C   0  0
   12.1107    9.6469    0.0000 C   0  0
   11.3831   10.0637    0.0000 C   0  0
   10.6554   10.0637    0.0000 C   0  0
    9.9278    9.6469    0.0000 C   0  0
    9.2001   10.0637    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010419

> <Synonyms>
LMGL03010419

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010419

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23170

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.7935    7.3642    0.0000 C   0  0
   19.0790    6.9529    0.0000 C   0  0  1  0  0  0
   18.3648    7.3642    0.0000 C   0  0
   17.6504    6.9529    0.0000 O   0  0
   16.9362    7.3642    0.0000 C   0  0
   16.9362    8.1897    0.0000 O   0  0
   18.6662    6.2386    0.0000 O   0  0
   17.9519    5.8258    0.0000 C   0  0
   17.9519    5.0000    0.0000 O   0  0
   17.2377    6.2386    0.0000 C   0  0
   16.2219    6.9529    0.0000 C   0  0
   19.7935    8.1890    0.0000 O   0  0
   20.3767    8.7723    0.0000 C   0  0
   20.3767    9.5972    0.0000 C   0  0
   21.0911    8.3598    0.0000 O   0  0
   16.5180    5.8258    0.0000 C   0  0
   15.7981    6.2386    0.0000 C   0  0
   15.0782    5.8258    0.0000 C   0  0
   14.3584    6.2386    0.0000 C   0  0
   13.6385    5.8258    0.0000 C   0  0
   12.9186    6.2386    0.0000 C   0  0
   12.1987    5.8258    0.0000 C   0  0
   11.4789    6.2386    0.0000 C   0  0
   10.7590    5.8258    0.0000 C   0  0
   10.0391    6.2386    0.0000 C   0  0
    9.3192    5.8258    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8795    5.8258    0.0000 C   0  0
    7.1596    6.2386    0.0000 C   0  0
    6.4397    5.8258    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   15.5022    7.3642    0.0000 C   0  0
   14.7823    6.9529    0.0000 C   0  0
   14.0624    7.3642    0.0000 C   0  0
   13.3425    6.9529    0.0000 C   0  0
   12.6227    7.3642    0.0000 C   0  0
   11.9028    6.9529    0.0000 C   0  0
   11.1829    7.3642    0.0000 C   0  0
   10.4630    7.3642    0.0000 C   0  0
    9.7432    6.9529    0.0000 C   0  0
    9.0233    7.3642    0.0000 C   0  0
    8.3034    7.3642    0.0000 C   0  0
    7.5835    6.9529    0.0000 C   0  0
    6.8637    7.3642    0.0000 C   0  0
    6.1438    6.9529    0.0000 C   0  0
    5.4239    7.3642    0.0000 C   0  0
   19.6574   10.0096    0.0000 C   0  0
   18.9375    9.5973    0.0000 C   0  0
   18.2177   10.0096    0.0000 C   0  0
   17.4978    9.5973    0.0000 C   0  0
   16.7779   10.0096    0.0000 C   0  0
   16.0581    9.5973    0.0000 C   0  0
   15.3382   10.0096    0.0000 C   0  0
   14.6183    9.5973    0.0000 C   0  0
   13.8984   10.0096    0.0000 C   0  0
   13.1786    9.5973    0.0000 C   0  0
   12.4587   10.0096    0.0000 C   0  0
   11.7388    9.5973    0.0000 C   0  0
   11.0189   10.0096    0.0000 C   0  0
   10.2991    9.5973    0.0000 C   0  0
    9.5792   10.0096    0.0000 C   0  0
    8.8593    9.5973    0.0000 C   0  0
    8.1394   10.0096    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010421

> <Synonyms>
LMGL03010421

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010421

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23171

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1216    7.3692    0.0000 C   0  0
   19.4056    6.9570    0.0000 C   0  0  1  0  0  0
   18.6899    7.3692    0.0000 C   0  0
   17.9739    6.9570    0.0000 O   0  0
   17.2582    7.3692    0.0000 C   0  0
   17.2582    8.1965    0.0000 O   0  0
   18.9919    6.2412    0.0000 O   0  0
   18.2761    5.8275    0.0000 C   0  0
   18.2761    5.0000    0.0000 O   0  0
   17.5604    6.2412    0.0000 C   0  0
   16.5424    6.9570    0.0000 C   0  0
   20.1216    8.1958    0.0000 O   0  0
   20.7060    8.7804    0.0000 C   0  0
   20.7060    9.6070    0.0000 C   0  0
   21.4219    8.3670    0.0000 O   0  0
   16.8391    5.8275    0.0000 C   0  0
   16.1177    6.2412    0.0000 C   0  0
   15.3963    5.8275    0.0000 C   0  0
   14.6749    6.2412    0.0000 C   0  0
   13.9535    5.8275    0.0000 C   0  0
   13.2320    6.2412    0.0000 C   0  0
   12.5106    5.8275    0.0000 C   0  0
   11.7892    5.8275    0.0000 C   0  0
   11.0678    6.2412    0.0000 C   0  0
   10.3464    5.8275    0.0000 C   0  0
    9.6250    5.8275    0.0000 C   0  0
    8.9036    6.2412    0.0000 C   0  0
    8.1822    5.8275    0.0000 C   0  0
    7.4608    5.8275    0.0000 C   0  0
    6.7394    6.2412    0.0000 C   0  0
    6.0180    5.8275    0.0000 C   0  0
   15.8211    7.3692    0.0000 C   0  0
   15.0997    6.9570    0.0000 C   0  0
   14.3783    7.3692    0.0000 C   0  0
   13.6569    6.9570    0.0000 C   0  0
   12.9355    7.3692    0.0000 C   0  0
   12.2141    6.9570    0.0000 C   0  0
   11.4927    7.3692    0.0000 C   0  0
   10.7713    6.9570    0.0000 C   0  0
   10.0498    7.3692    0.0000 C   0  0
    9.3284    6.9570    0.0000 C   0  0
    8.6070    7.3692    0.0000 C   0  0
    7.8856    6.9570    0.0000 C   0  0
    7.1642    7.3692    0.0000 C   0  0
    6.4428    6.9570    0.0000 C   0  0
    5.7214    7.3692    0.0000 C   0  0
    5.0000    6.9570    0.0000 C   0  0
   19.9852   10.0203    0.0000 C   0  0
   19.2638    9.6071    0.0000 C   0  0
   18.5424   10.0203    0.0000 C   0  0
   17.8210    9.6071    0.0000 C   0  0
   17.0996   10.0203    0.0000 C   0  0
   16.3782    9.6071    0.0000 C   0  0
   15.6568   10.0203    0.0000 C   0  0
   14.9354    9.6071    0.0000 C   0  0
   14.2140   10.0203    0.0000 C   0  0
   13.4926    9.6071    0.0000 C   0  0
   12.7711   10.0203    0.0000 C   0  0
   12.0497    9.6071    0.0000 C   0  0
   11.3283   10.0203    0.0000 C   0  0
   10.6069    9.6071    0.0000 C   0  0
    9.8855   10.0203    0.0000 C   0  0
    9.1641    9.6071    0.0000 C   0  0
    8.4427   10.0203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010422

> <Synonyms>
LMGL03010422

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010422

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23172

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1214    7.3692    0.0000 C   0  0
   19.4054    6.9570    0.0000 C   0  0  1  0  0  0
   18.6897    7.3692    0.0000 C   0  0
   17.9737    6.9570    0.0000 O   0  0
   17.2580    7.3692    0.0000 C   0  0
   17.2580    8.1965    0.0000 O   0  0
   18.9917    6.2412    0.0000 O   0  0
   18.2759    5.8275    0.0000 C   0  0
   18.2759    5.0000    0.0000 O   0  0
   17.5602    6.2412    0.0000 C   0  0
   16.5422    6.9570    0.0000 C   0  0
   20.1214    8.1958    0.0000 O   0  0
   20.7058    8.7803    0.0000 C   0  0
   20.7058    9.6069    0.0000 C   0  0
   21.4217    8.3669    0.0000 O   0  0
   16.8389    5.8275    0.0000 C   0  0
   16.1175    6.2412    0.0000 C   0  0
   15.3961    5.8275    0.0000 C   0  0
   14.6747    6.2412    0.0000 C   0  0
   13.9533    5.8275    0.0000 C   0  0
   13.2319    6.2412    0.0000 C   0  0
   12.5105    5.8275    0.0000 C   0  0
   11.7891    5.8275    0.0000 C   0  0
   11.0677    6.2412    0.0000 C   0  0
   10.3463    5.8275    0.0000 C   0  0
    9.6250    5.8275    0.0000 C   0  0
    8.9036    6.2412    0.0000 C   0  0
    8.1822    5.8275    0.0000 C   0  0
    7.4608    6.2412    0.0000 C   0  0
    6.7394    5.8275    0.0000 C   0  0
    6.0180    6.2412    0.0000 C   0  0
   15.8209    7.3692    0.0000 C   0  0
   15.0995    6.9570    0.0000 C   0  0
   14.3781    7.3692    0.0000 C   0  0
   13.6568    6.9570    0.0000 C   0  0
   12.9354    7.3692    0.0000 C   0  0
   12.2140    6.9570    0.0000 C   0  0
   11.4926    7.3692    0.0000 C   0  0
   10.7712    7.3692    0.0000 C   0  0
   10.0498    6.9570    0.0000 C   0  0
    9.3284    7.3692    0.0000 C   0  0
    8.6070    6.9570    0.0000 C   0  0
    7.8856    7.3692    0.0000 C   0  0
    7.1642    6.9570    0.0000 C   0  0
    6.4428    7.3692    0.0000 C   0  0
    5.7214    6.9570    0.0000 C   0  0
    5.0000    7.3692    0.0000 C   0  0
   19.9850   10.0202    0.0000 C   0  0
   19.2636    9.6070    0.0000 C   0  0
   18.5422   10.0202    0.0000 C   0  0
   17.8208    9.6070    0.0000 C   0  0
   17.0994   10.0202    0.0000 C   0  0
   16.3780    9.6070    0.0000 C   0  0
   15.6566   10.0202    0.0000 C   0  0
   14.9352    9.6070    0.0000 C   0  0
   14.2138   10.0202    0.0000 C   0  0
   13.4924    9.6070    0.0000 C   0  0
   12.7710   10.0202    0.0000 C   0  0
   12.0496    9.6070    0.0000 C   0  0
   11.3282   10.0202    0.0000 C   0  0
   10.6069    9.6070    0.0000 C   0  0
    9.8855   10.0202    0.0000 C   0  0
    9.1641    9.6070    0.0000 C   0  0
    8.4427   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010423

> <Synonyms>
LMGL03010423

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010423

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23173

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.4487    7.3543    0.0000 C   0  0
   19.7372    6.9447    0.0000 C   0  0  1  0  0  0
   19.0260    7.3543    0.0000 C   0  0
   18.3145    6.9447    0.0000 O   0  0
   17.6033    7.3543    0.0000 C   0  0
   17.6033    8.1764    0.0000 O   0  0
   19.3261    6.2334    0.0000 O   0  0
   18.6148    5.8223    0.0000 C   0  0
   18.6148    5.0000    0.0000 O   0  0
   17.9036    6.2334    0.0000 C   0  0
   16.8920    6.9447    0.0000 C   0  0
   20.4487    8.1757    0.0000 O   0  0
   21.0295    8.7566    0.0000 C   0  0
   21.0295    9.5780    0.0000 C   0  0
   21.7409    8.3458    0.0000 O   0  0
   17.1868    5.8223    0.0000 C   0  0
   16.4700    6.2334    0.0000 C   0  0
   15.7531    5.8223    0.0000 C   0  0
   15.0362    6.2334    0.0000 C   0  0
   14.3193    5.8223    0.0000 C   0  0
   13.6025    6.2334    0.0000 C   0  0
   12.8856    5.8223    0.0000 C   0  0
   12.1687    6.2334    0.0000 C   0  0
   11.4519    5.8223    0.0000 C   0  0
   10.7350    6.2334    0.0000 C   0  0
   10.0181    5.8223    0.0000 C   0  0
    9.3012    6.2334    0.0000 C   0  0
    8.5844    5.8223    0.0000 C   0  0
    7.8675    6.2334    0.0000 C   0  0
    7.1506    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7169    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1752    7.3543    0.0000 C   0  0
   15.4584    6.9447    0.0000 C   0  0
   14.7415    7.3543    0.0000 C   0  0
   14.0246    6.9447    0.0000 C   0  0
   13.3078    7.3543    0.0000 C   0  0
   12.5909    6.9447    0.0000 C   0  0
   11.8740    7.3543    0.0000 C   0  0
   11.1571    6.9447    0.0000 C   0  0
   10.4403    7.3543    0.0000 C   0  0
    9.7234    6.9447    0.0000 C   0  0
    9.0065    7.3543    0.0000 C   0  0
    8.2896    6.9447    0.0000 C   0  0
    7.5728    7.3543    0.0000 C   0  0
    6.8559    6.9447    0.0000 C   0  0
    6.1390    7.3543    0.0000 C   0  0
   20.3132    9.9887    0.0000 C   0  0
   19.5963    9.5781    0.0000 C   0  0
   18.8795    9.9887    0.0000 C   0  0
   18.1626    9.5781    0.0000 C   0  0
   17.4457    9.9887    0.0000 C   0  0
   16.7288    9.5781    0.0000 C   0  0
   16.0120    9.9887    0.0000 C   0  0
   15.2951    9.5781    0.0000 C   0  0
   14.5782    9.9887    0.0000 C   0  0
   13.8613    9.5781    0.0000 C   0  0
   13.1445    9.9887    0.0000 C   0  0
   12.4276    9.5781    0.0000 C   0  0
   11.7107    9.9887    0.0000 C   0  0
   10.9939    9.5781    0.0000 C   0  0
   10.2770    9.9887    0.0000 C   0  0
    9.5601    9.5781    0.0000 C   0  0
    8.8432    9.9887    0.0000 C   0  0
    8.1264    9.5781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010424

> <Synonyms>
LMGL03010424

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010424

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23174

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7622    7.3592    0.0000 C   0  0
   19.0492    6.9487    0.0000 C   0  0  1  0  0  0
   18.3365    7.3592    0.0000 C   0  0
   17.6236    6.9487    0.0000 O   0  0
   16.9109    7.3592    0.0000 C   0  0
   16.9109    8.1830    0.0000 O   0  0
   18.6372    6.2360    0.0000 O   0  0
   17.9245    5.8240    0.0000 C   0  0
   17.9245    5.0000    0.0000 O   0  0
   17.2118    6.2360    0.0000 C   0  0
   16.1982    6.9487    0.0000 C   0  0
   19.7622    8.1823    0.0000 O   0  0
   20.3441    8.7643    0.0000 C   0  0
   20.3441    9.5875    0.0000 C   0  0
   21.0570    8.3527    0.0000 O   0  0
   16.4936    5.8240    0.0000 C   0  0
   15.7752    6.2360    0.0000 C   0  0
   15.0569    5.8240    0.0000 C   0  0
   14.3385    6.2360    0.0000 C   0  0
   13.6202    5.8240    0.0000 C   0  0
   12.9018    6.2360    0.0000 C   0  0
   12.1835    5.8240    0.0000 C   0  0
   11.4651    6.2360    0.0000 C   0  0
   10.7468    5.8240    0.0000 C   0  0
   10.0284    6.2360    0.0000 C   0  0
    9.3101    5.8240    0.0000 C   0  0
    8.5917    6.2360    0.0000 C   0  0
    7.8734    5.8240    0.0000 C   0  0
    7.1550    6.2360    0.0000 C   0  0
    6.4367    5.8240    0.0000 C   0  0
    5.7183    6.2360    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4799    7.3592    0.0000 C   0  0
   14.7616    6.9487    0.0000 C   0  0
   14.0432    7.3592    0.0000 C   0  0
   13.3249    6.9487    0.0000 C   0  0
   12.6065    7.3592    0.0000 C   0  0
   11.8882    6.9487    0.0000 C   0  0
   11.1698    7.3592    0.0000 C   0  0
   10.4515    7.3592    0.0000 C   0  0
    9.7331    6.9487    0.0000 C   0  0
    9.0148    7.3592    0.0000 C   0  0
    8.2964    6.9487    0.0000 C   0  0
    7.5781    7.3592    0.0000 C   0  0
    6.8597    6.9487    0.0000 C   0  0
    6.1414    7.3592    0.0000 C   0  0
    5.4230    6.9487    0.0000 C   0  0
   19.6264    9.9990    0.0000 C   0  0
   18.9080    9.5876    0.0000 C   0  0
   18.1897    9.9990    0.0000 C   0  0
   17.4713    9.5876    0.0000 C   0  0
   16.7530    9.9990    0.0000 C   0  0
   16.0346    9.5876    0.0000 C   0  0
   15.3163    9.9990    0.0000 C   0  0
   14.5979    9.5876    0.0000 C   0  0
   13.8796    9.9990    0.0000 C   0  0
   13.1612    9.5876    0.0000 C   0  0
   12.4429    9.9990    0.0000 C   0  0
   11.7245    9.5876    0.0000 C   0  0
   11.0062    9.9990    0.0000 C   0  0
   10.2878    9.5876    0.0000 C   0  0
    9.5695    9.9990    0.0000 C   0  0
    8.8511    9.5876    0.0000 C   0  0
    8.1328    9.9990    0.0000 C   0  0
    7.4144    9.5876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010425

> <Synonyms>
LMGL03010425

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010425

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23175

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4600    7.3791    0.0000 C   0  0
   18.7410    6.9651    0.0000 C   0  0  1  0  0  0
   18.0224    7.3791    0.0000 C   0  0
   17.3034    6.9651    0.0000 O   0  0
   16.5847    7.3791    0.0000 C   0  0
   16.5847    8.2098    0.0000 O   0  0
   18.3256    6.2464    0.0000 O   0  0
   17.6068    5.8310    0.0000 C   0  0
   17.6068    5.0000    0.0000 O   0  0
   16.8882    6.2464    0.0000 C   0  0
   15.8659    6.9651    0.0000 C   0  0
   19.4600    8.2091    0.0000 O   0  0
   20.0469    8.7961    0.0000 C   0  0
   20.0469    9.6261    0.0000 C   0  0
   20.7657    8.3809    0.0000 O   0  0
   16.1639    5.8310    0.0000 C   0  0
   15.4395    6.2464    0.0000 C   0  0
   14.7150    5.8310    0.0000 C   0  0
   13.9906    6.2464    0.0000 C   0  0
   13.2662    5.8310    0.0000 C   0  0
   12.5418    6.2464    0.0000 C   0  0
   11.8174    5.8310    0.0000 C   0  0
   11.0930    5.8310    0.0000 C   0  0
   10.3686    6.2464    0.0000 C   0  0
    9.6442    5.8310    0.0000 C   0  0
    8.9198    5.8310    0.0000 C   0  0
    8.1954    6.2464    0.0000 C   0  0
    7.4710    5.8310    0.0000 C   0  0
    6.7466    5.8310    0.0000 C   0  0
    6.0222    6.2464    0.0000 C   0  0
    5.2978    5.8310    0.0000 C   0  0
   15.1416    7.3791    0.0000 C   0  0
   14.4172    6.9651    0.0000 C   0  0
   13.6928    7.3791    0.0000 C   0  0
   12.9684    6.9651    0.0000 C   0  0
   12.2440    7.3791    0.0000 C   0  0
   11.5196    6.9651    0.0000 C   0  0
   10.7952    7.3791    0.0000 C   0  0
   10.0708    7.3791    0.0000 C   0  0
    9.3464    6.9651    0.0000 C   0  0
    8.6220    7.3791    0.0000 C   0  0
    7.8976    7.3791    0.0000 C   0  0
    7.1732    6.9651    0.0000 C   0  0
    6.4488    7.3791    0.0000 C   0  0
    5.7244    6.9651    0.0000 C   0  0
    5.0000    7.3791    0.0000 C   0  0
   19.3231   10.0411    0.0000 C   0  0
   18.5987    9.6262    0.0000 C   0  0
   17.8743   10.0411    0.0000 C   0  0
   17.1498    9.6262    0.0000 C   0  0
   16.4254   10.0411    0.0000 C   0  0
   15.7010    9.6262    0.0000 C   0  0
   14.9766   10.0411    0.0000 C   0  0
   14.2522    9.6262    0.0000 C   0  0
   13.5278   10.0411    0.0000 C   0  0
   12.8034    9.6262    0.0000 C   0  0
   12.0790   10.0411    0.0000 C   0  0
   11.3546    9.6262    0.0000 C   0  0
   10.6302   10.0411    0.0000 C   0  0
    9.9058    9.6262    0.0000 C   0  0
    9.1814   10.0411    0.0000 C   0  0
    8.4570    9.6262    0.0000 C   0  0
    7.7326   10.0411    0.0000 C   0  0
    7.0082    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010426

> <Synonyms>
LMGL03010426

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010426

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23176

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7623    7.3592    0.0000 C   0  0
   19.0493    6.9487    0.0000 C   0  0  1  0  0  0
   18.3367    7.3592    0.0000 C   0  0
   17.6237    6.9487    0.0000 O   0  0
   16.9110    7.3592    0.0000 C   0  0
   16.9110    8.1830    0.0000 O   0  0
   18.6374    6.2360    0.0000 O   0  0
   17.9246    5.8240    0.0000 C   0  0
   17.9246    5.0000    0.0000 O   0  0
   17.2119    6.2360    0.0000 C   0  0
   16.1983    6.9487    0.0000 C   0  0
   19.7623    8.1823    0.0000 O   0  0
   20.3443    8.7644    0.0000 C   0  0
   20.3443    9.5875    0.0000 C   0  0
   21.0571    8.3527    0.0000 O   0  0
   16.4937    5.8240    0.0000 C   0  0
   15.7753    6.2360    0.0000 C   0  0
   15.0570    5.8240    0.0000 C   0  0
   14.3386    6.2360    0.0000 C   0  0
   13.6203    5.8240    0.0000 C   0  0
   12.9019    6.2360    0.0000 C   0  0
   12.1836    5.8240    0.0000 C   0  0
   11.4652    6.2360    0.0000 C   0  0
   10.7468    5.8240    0.0000 C   0  0
   10.0285    6.2360    0.0000 C   0  0
    9.3101    5.8240    0.0000 C   0  0
    8.5918    6.2360    0.0000 C   0  0
    7.8734    5.8240    0.0000 C   0  0
    7.1551    6.2360    0.0000 C   0  0
    6.4367    5.8240    0.0000 C   0  0
    5.7184    6.2360    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4800    7.3592    0.0000 C   0  0
   14.7616    6.9487    0.0000 C   0  0
   14.0433    7.3592    0.0000 C   0  0
   13.3249    6.9487    0.0000 C   0  0
   12.6066    7.3592    0.0000 C   0  0
   11.8882    6.9487    0.0000 C   0  0
   11.1699    7.3592    0.0000 C   0  0
   10.4515    6.9487    0.0000 C   0  0
    9.7332    7.3592    0.0000 C   0  0
    9.0148    6.9487    0.0000 C   0  0
    8.2965    7.3592    0.0000 C   0  0
    7.5781    6.9487    0.0000 C   0  0
    6.8597    7.3592    0.0000 C   0  0
    6.1414    6.9487    0.0000 C   0  0
    5.4230    7.3592    0.0000 C   0  0
   19.6265    9.9991    0.0000 C   0  0
   18.9082    9.5876    0.0000 C   0  0
   18.1898    9.9991    0.0000 C   0  0
   17.4714    9.5876    0.0000 C   0  0
   16.7531    9.9991    0.0000 C   0  0
   16.0347    9.5876    0.0000 C   0  0
   15.3164    9.9991    0.0000 C   0  0
   14.5980    9.5876    0.0000 C   0  0
   13.8797    9.9991    0.0000 C   0  0
   13.1613    9.9991    0.0000 C   0  0
   12.4430    9.5876    0.0000 C   0  0
   11.7246    9.9991    0.0000 C   0  0
   11.0062    9.5876    0.0000 C   0  0
   10.2879    9.9991    0.0000 C   0  0
    9.5695    9.5876    0.0000 C   0  0
    8.8512    9.9991    0.0000 C   0  0
    8.1328    9.5876    0.0000 C   0  0
    7.4145    9.9991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010431

> <Synonyms>
LMGL03010431

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010431

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23177

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4601    7.3791    0.0000 C   0  0
   18.7411    6.9652    0.0000 C   0  0  1  0  0  0
   18.0225    7.3791    0.0000 C   0  0
   17.3035    6.9652    0.0000 O   0  0
   16.5848    7.3791    0.0000 C   0  0
   16.5848    8.2098    0.0000 O   0  0
   18.3257    6.2464    0.0000 O   0  0
   17.6069    5.8310    0.0000 C   0  0
   17.6069    5.0000    0.0000 O   0  0
   16.8883    6.2464    0.0000 C   0  0
   15.8660    6.9652    0.0000 C   0  0
   19.4601    8.2091    0.0000 O   0  0
   20.0470    8.7961    0.0000 C   0  0
   20.0470    9.6262    0.0000 C   0  0
   20.7659    8.3810    0.0000 O   0  0
   16.1640    5.8310    0.0000 C   0  0
   15.4396    6.2464    0.0000 C   0  0
   14.7151    5.8310    0.0000 C   0  0
   13.9907    6.2464    0.0000 C   0  0
   13.2663    5.8310    0.0000 C   0  0
   12.5419    6.2464    0.0000 C   0  0
   11.8175    5.8310    0.0000 C   0  0
   11.0931    5.8310    0.0000 C   0  0
   10.3687    6.2464    0.0000 C   0  0
    9.6443    5.8310    0.0000 C   0  0
    8.9199    5.8310    0.0000 C   0  0
    8.1955    6.2464    0.0000 C   0  0
    7.4710    5.8310    0.0000 C   0  0
    6.7466    5.8310    0.0000 C   0  0
    6.0222    6.2464    0.0000 C   0  0
    5.2978    5.8310    0.0000 C   0  0
   15.1417    7.3791    0.0000 C   0  0
   14.4173    6.9652    0.0000 C   0  0
   13.6929    7.3791    0.0000 C   0  0
   12.9685    6.9652    0.0000 C   0  0
   12.2441    7.3791    0.0000 C   0  0
   11.5197    6.9652    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0709    7.3791    0.0000 C   0  0
    9.3465    6.9652    0.0000 C   0  0
    8.6220    7.3791    0.0000 C   0  0
    7.8976    6.9652    0.0000 C   0  0
    7.1732    7.3791    0.0000 C   0  0
    6.4488    6.9652    0.0000 C   0  0
    5.7244    7.3791    0.0000 C   0  0
    5.0000    6.9652    0.0000 C   0  0
   19.3232   10.0412    0.0000 C   0  0
   18.5988    9.6263    0.0000 C   0  0
   17.8744   10.0412    0.0000 C   0  0
   17.1500    9.6263    0.0000 C   0  0
   16.4256   10.0412    0.0000 C   0  0
   15.7011    9.6263    0.0000 C   0  0
   14.9767   10.0412    0.0000 C   0  0
   14.2523    9.6263    0.0000 C   0  0
   13.5279   10.0412    0.0000 C   0  0
   12.8035   10.0412    0.0000 C   0  0
   12.0791    9.6263    0.0000 C   0  0
   11.3547   10.0412    0.0000 C   0  0
   10.6303    9.6263    0.0000 C   0  0
    9.9059   10.0412    0.0000 C   0  0
    9.1815    9.6263    0.0000 C   0  0
    8.4570   10.0412    0.0000 C   0  0
    7.7326    9.6263    0.0000 C   0  0
    7.0082   10.0412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010432

> <Synonyms>
LMGL03010432

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010432

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23178

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4599    7.3790    0.0000 C   0  0
   18.7410    6.9651    0.0000 C   0  0  1  0  0  0
   18.0223    7.3790    0.0000 C   0  0
   17.3033    6.9651    0.0000 O   0  0
   16.5847    7.3790    0.0000 C   0  0
   16.5847    8.2098    0.0000 O   0  0
   18.3255    6.2464    0.0000 O   0  0
   17.6068    5.8309    0.0000 C   0  0
   17.6068    5.0000    0.0000 O   0  0
   16.8881    6.2464    0.0000 C   0  0
   15.8659    6.9651    0.0000 C   0  0
   19.4599    8.2091    0.0000 O   0  0
   20.0468    8.7961    0.0000 C   0  0
   20.0468    9.6261    0.0000 C   0  0
   20.7657    8.3809    0.0000 O   0  0
   16.1638    5.8309    0.0000 C   0  0
   15.4394    6.2464    0.0000 C   0  0
   14.7150    5.8309    0.0000 C   0  0
   13.9906    6.2464    0.0000 C   0  0
   13.2662    5.8309    0.0000 C   0  0
   12.5418    6.2464    0.0000 C   0  0
   11.8174    5.8309    0.0000 C   0  0
   11.0930    5.8309    0.0000 C   0  0
   10.3686    6.2464    0.0000 C   0  0
    9.6442    5.8309    0.0000 C   0  0
    8.9198    5.8309    0.0000 C   0  0
    8.1954    6.2464    0.0000 C   0  0
    7.4710    5.8309    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8309    0.0000 C   0  0
    5.2978    6.2464    0.0000 C   0  0
   15.1416    7.3790    0.0000 C   0  0
   14.4172    6.9651    0.0000 C   0  0
   13.6928    7.3790    0.0000 C   0  0
   12.9684    6.9651    0.0000 C   0  0
   12.2440    7.3790    0.0000 C   0  0
   11.5196    6.9651    0.0000 C   0  0
   10.7952    7.3790    0.0000 C   0  0
   10.0708    7.3790    0.0000 C   0  0
    9.3464    6.9651    0.0000 C   0  0
    8.6220    7.3790    0.0000 C   0  0
    7.8976    7.3790    0.0000 C   0  0
    7.1732    6.9651    0.0000 C   0  0
    6.4488    7.3790    0.0000 C   0  0
    5.7244    6.9651    0.0000 C   0  0
    5.0000    7.3790    0.0000 C   0  0
   19.3230   10.0411    0.0000 C   0  0
   18.5986    9.6262    0.0000 C   0  0
   17.8742   10.0411    0.0000 C   0  0
   17.1498    9.6262    0.0000 C   0  0
   16.4254   10.0411    0.0000 C   0  0
   15.7010    9.6262    0.0000 C   0  0
   14.9766   10.0411    0.0000 C   0  0
   14.2522    9.6262    0.0000 C   0  0
   13.5278   10.0411    0.0000 C   0  0
   12.8034   10.0411    0.0000 C   0  0
   12.0790    9.6262    0.0000 C   0  0
   11.3546   10.0411    0.0000 C   0  0
   10.6302    9.6262    0.0000 C   0  0
    9.9058   10.0411    0.0000 C   0  0
    9.1814    9.6262    0.0000 C   0  0
    8.4570   10.0411    0.0000 C   0  0
    7.7326    9.6262    0.0000 C   0  0
    7.0082   10.0411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010433

> <Synonyms>
LMGL03010433

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010433

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23179

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5121    7.3640    0.0000 C   0  0
   19.7977    6.9527    0.0000 C   0  0  1  0  0  0
   19.0836    7.3640    0.0000 C   0  0
   18.3692    6.9527    0.0000 O   0  0
   17.6550    7.3640    0.0000 C   0  0
   17.6550    8.1895    0.0000 O   0  0
   19.3849    6.2385    0.0000 O   0  0
   18.6707    5.8257    0.0000 C   0  0
   18.6707    5.0000    0.0000 O   0  0
   17.9566    6.2385    0.0000 C   0  0
   16.9408    6.9527    0.0000 C   0  0
   20.5121    8.1888    0.0000 O   0  0
   21.0953    8.7720    0.0000 C   0  0
   21.0953    9.5968    0.0000 C   0  0
   21.8096    8.3595    0.0000 O   0  0
   17.2369    5.8257    0.0000 C   0  0
   16.5170    6.2385    0.0000 C   0  0
   15.7972    5.8257    0.0000 C   0  0
   15.0774    6.2385    0.0000 C   0  0
   14.3576    5.8257    0.0000 C   0  0
   13.6378    6.2385    0.0000 C   0  0
   12.9180    5.8257    0.0000 C   0  0
   12.1981    6.2385    0.0000 C   0  0
   11.4783    5.8257    0.0000 C   0  0
   10.7585    6.2385    0.0000 C   0  0
   10.0387    5.8257    0.0000 C   0  0
    9.3189    6.2385    0.0000 C   0  0
    8.5991    5.8257    0.0000 C   0  0
    7.8793    6.2385    0.0000 C   0  0
    7.1594    5.8257    0.0000 C   0  0
    6.4396    6.2385    0.0000 C   0  0
    5.7198    5.8257    0.0000 C   0  0
    5.0000    6.2385    0.0000 C   0  0
   16.2211    7.3640    0.0000 C   0  0
   15.5013    6.9527    0.0000 C   0  0
   14.7815    7.3640    0.0000 C   0  0
   14.0617    6.9527    0.0000 C   0  0
   13.3419    7.3640    0.0000 C   0  0
   12.6220    6.9527    0.0000 C   0  0
   11.9022    7.3640    0.0000 C   0  0
   11.1824    6.9527    0.0000 C   0  0
   10.4626    7.3640    0.0000 C   0  0
    9.7428    6.9527    0.0000 C   0  0
    9.0230    7.3640    0.0000 C   0  0
    8.3032    6.9527    0.0000 C   0  0
    7.5833    7.3640    0.0000 C   0  0
    6.8635    6.9527    0.0000 C   0  0
   20.3760   10.0092    0.0000 C   0  0
   19.6562    9.5969    0.0000 C   0  0
   18.9364   10.0092    0.0000 C   0  0
   18.2166    9.5969    0.0000 C   0  0
   17.4968   10.0092    0.0000 C   0  0
   16.7770    9.5969    0.0000 C   0  0
   16.0572   10.0092    0.0000 C   0  0
   15.3373    9.5969    0.0000 C   0  0
   14.6175   10.0092    0.0000 C   0  0
   13.8977   10.0092    0.0000 C   0  0
   13.1779    9.5969    0.0000 C   0  0
   12.4581   10.0092    0.0000 C   0  0
   11.7383   10.0092    0.0000 C   0  0
   11.0185    9.5969    0.0000 C   0  0
   10.2986   10.0092    0.0000 C   0  0
    9.5788    9.5969    0.0000 C   0  0
    8.8590   10.0092    0.0000 C   0  0
    8.1392    9.5969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010435

> <Synonyms>
LMGL03010435

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010435

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23180

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.8243    7.3691    0.0000 C   0  0
   19.1083    6.9569    0.0000 C   0  0  1  0  0  0
   18.3927    7.3691    0.0000 C   0  0
   17.6767    6.9569    0.0000 O   0  0
   16.9611    7.3691    0.0000 C   0  0
   16.9611    8.1964    0.0000 O   0  0
   18.6947    6.2412    0.0000 O   0  0
   17.9789    5.8275    0.0000 C   0  0
   17.9789    5.0000    0.0000 O   0  0
   17.2632    6.2412    0.0000 C   0  0
   16.2453    6.9569    0.0000 C   0  0
   19.8243    8.1957    0.0000 O   0  0
   20.4087    8.7802    0.0000 C   0  0
   20.4087    9.6068    0.0000 C   0  0
   21.1246    8.3668    0.0000 O   0  0
   16.5420    5.8275    0.0000 C   0  0
   15.8206    6.2412    0.0000 C   0  0
   15.0992    5.8275    0.0000 C   0  0
   14.3778    6.2412    0.0000 C   0  0
   13.6565    5.8275    0.0000 C   0  0
   12.9351    6.2412    0.0000 C   0  0
   12.2137    5.8275    0.0000 C   0  0
   11.4924    6.2412    0.0000 C   0  0
   10.7710    5.8275    0.0000 C   0  0
   10.0496    6.2412    0.0000 C   0  0
    9.3282    5.8275    0.0000 C   0  0
    8.6069    6.2412    0.0000 C   0  0
    7.8855    5.8275    0.0000 C   0  0
    7.1641    6.2412    0.0000 C   0  0
    6.4427    5.8275    0.0000 C   0  0
    5.7214    6.2412    0.0000 C   0  0
    5.0000    5.8275    0.0000 C   0  0
   15.5240    7.3691    0.0000 C   0  0
   14.8026    6.9569    0.0000 C   0  0
   14.0813    7.3691    0.0000 C   0  0
   13.3599    6.9569    0.0000 C   0  0
   12.6385    7.3691    0.0000 C   0  0
   11.9172    6.9569    0.0000 C   0  0
   11.1958    7.3691    0.0000 C   0  0
   10.4744    7.3691    0.0000 C   0  0
    9.7530    6.9569    0.0000 C   0  0
    9.0317    7.3691    0.0000 C   0  0
    8.3103    6.9569    0.0000 C   0  0
    7.5889    7.3691    0.0000 C   0  0
    6.8676    6.9569    0.0000 C   0  0
    6.1462    7.3691    0.0000 C   0  0
   19.6879   10.0201    0.0000 C   0  0
   18.9666    9.6069    0.0000 C   0  0
   18.2452   10.0201    0.0000 C   0  0
   17.5238    9.6069    0.0000 C   0  0
   16.8025   10.0201    0.0000 C   0  0
   16.0811    9.6069    0.0000 C   0  0
   15.3597   10.0201    0.0000 C   0  0
   14.6383    9.6069    0.0000 C   0  0
   13.9170   10.0201    0.0000 C   0  0
   13.1956   10.0201    0.0000 C   0  0
   12.4742    9.6069    0.0000 C   0  0
   11.7528   10.0201    0.0000 C   0  0
   11.0315   10.0201    0.0000 C   0  0
   10.3101    9.6069    0.0000 C   0  0
    9.5887   10.0201    0.0000 C   0  0
    8.8674    9.6069    0.0000 C   0  0
    8.1460   10.0201    0.0000 C   0  0
    7.4246    9.6069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010436

> <Synonyms>
LMGL03010436

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010436

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23181

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4603    7.3791    0.0000 C   0  0
   18.7413    6.9652    0.0000 C   0  0  1  0  0  0
   18.0226    7.3791    0.0000 C   0  0
   17.3036    6.9652    0.0000 O   0  0
   16.5849    7.3791    0.0000 C   0  0
   16.5849    8.2099    0.0000 O   0  0
   18.3258    6.2464    0.0000 O   0  0
   17.6071    5.8310    0.0000 C   0  0
   17.6071    5.0000    0.0000 O   0  0
   16.8884    6.2464    0.0000 C   0  0
   15.8662    6.9652    0.0000 C   0  0
   19.4603    8.2092    0.0000 O   0  0
   20.0471    8.7961    0.0000 C   0  0
   20.0471    9.6262    0.0000 C   0  0
   20.7660    8.3810    0.0000 O   0  0
   16.1641    5.8310    0.0000 C   0  0
   15.4396    6.2464    0.0000 C   0  0
   14.7152    5.8310    0.0000 C   0  0
   13.9908    6.2464    0.0000 C   0  0
   13.2664    5.8310    0.0000 C   0  0
   12.5420    6.2464    0.0000 C   0  0
   11.8176    5.8310    0.0000 C   0  0
   11.0932    5.8310    0.0000 C   0  0
   10.3687    6.2464    0.0000 C   0  0
    9.6443    5.8310    0.0000 C   0  0
    8.9199    5.8310    0.0000 C   0  0
    8.1955    6.2464    0.0000 C   0  0
    7.4711    5.8310    0.0000 C   0  0
    6.7466    5.8310    0.0000 C   0  0
    6.0222    6.2464    0.0000 C   0  0
    5.2978    5.8310    0.0000 C   0  0
   15.1418    7.3791    0.0000 C   0  0
   14.4174    6.9652    0.0000 C   0  0
   13.6930    7.3791    0.0000 C   0  0
   12.9686    6.9652    0.0000 C   0  0
   12.2442    7.3791    0.0000 C   0  0
   11.5198    6.9652    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0709    6.9652    0.0000 C   0  0
    9.3465    7.3791    0.0000 C   0  0
    8.6221    6.9652    0.0000 C   0  0
    7.8977    7.3791    0.0000 C   0  0
    7.1733    6.9652    0.0000 C   0  0
    6.4488    7.3791    0.0000 C   0  0
    5.7244    6.9652    0.0000 C   0  0
    5.0000    7.3791    0.0000 C   0  0
   19.3233   10.0412    0.0000 C   0  0
   18.5989    9.6263    0.0000 C   0  0
   17.8745   10.0412    0.0000 C   0  0
   17.1501    9.6263    0.0000 C   0  0
   16.4257   10.0412    0.0000 C   0  0
   15.7012    9.6263    0.0000 C   0  0
   14.9768   10.0412    0.0000 C   0  0
   14.2524    9.6263    0.0000 C   0  0
   13.5280   10.0412    0.0000 C   0  0
   12.8036   10.0412    0.0000 C   0  0
   12.0792    9.6263    0.0000 C   0  0
   11.3547   10.0412    0.0000 C   0  0
   10.6303   10.0412    0.0000 C   0  0
    9.9059    9.6263    0.0000 C   0  0
    9.1815   10.0412    0.0000 C   0  0
    8.4571    9.6263    0.0000 C   0  0
    7.7327   10.0412    0.0000 C   0  0
    7.0082    9.6263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010437

> <Synonyms>
LMGL03010437

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010437

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23182

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4601    7.3791    0.0000 C   0  0
   18.7411    6.9652    0.0000 C   0  0  1  0  0  0
   18.0224    7.3791    0.0000 C   0  0
   17.3034    6.9652    0.0000 O   0  0
   16.5848    7.3791    0.0000 C   0  0
   16.5848    8.2098    0.0000 O   0  0
   18.3257    6.2464    0.0000 O   0  0
   17.6069    5.8310    0.0000 C   0  0
   17.6069    5.0000    0.0000 O   0  0
   16.8882    6.2464    0.0000 C   0  0
   15.8660    6.9652    0.0000 C   0  0
   19.4601    8.2091    0.0000 O   0  0
   20.0469    8.7961    0.0000 C   0  0
   20.0469    9.6261    0.0000 C   0  0
   20.7658    8.3810    0.0000 O   0  0
   16.1639    5.8310    0.0000 C   0  0
   15.4395    6.2464    0.0000 C   0  0
   14.7151    5.8310    0.0000 C   0  0
   13.9907    6.2464    0.0000 C   0  0
   13.2663    5.8310    0.0000 C   0  0
   12.5419    6.2464    0.0000 C   0  0
   11.8175    5.8310    0.0000 C   0  0
   11.0931    5.8310    0.0000 C   0  0
   10.3687    6.2464    0.0000 C   0  0
    9.6442    5.8310    0.0000 C   0  0
    8.9198    5.8310    0.0000 C   0  0
    8.1954    6.2464    0.0000 C   0  0
    7.4710    5.8310    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8310    0.0000 C   0  0
    5.2978    6.2464    0.0000 C   0  0
   15.1417    7.3791    0.0000 C   0  0
   14.4173    6.9652    0.0000 C   0  0
   13.6929    7.3791    0.0000 C   0  0
   12.9685    6.9652    0.0000 C   0  0
   12.2441    7.3791    0.0000 C   0  0
   11.5197    6.9652    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0708    7.3791    0.0000 C   0  0
    9.3464    6.9652    0.0000 C   0  0
    8.6220    7.3791    0.0000 C   0  0
    7.8976    6.9652    0.0000 C   0  0
    7.1732    7.3791    0.0000 C   0  0
    6.4488    6.9652    0.0000 C   0  0
    5.7244    7.3791    0.0000 C   0  0
    5.0000    6.9652    0.0000 C   0  0
   19.3231   10.0412    0.0000 C   0  0
   18.5987    9.6262    0.0000 C   0  0
   17.8743   10.0412    0.0000 C   0  0
   17.1499    9.6262    0.0000 C   0  0
   16.4255   10.0412    0.0000 C   0  0
   15.7011    9.6262    0.0000 C   0  0
   14.9767   10.0412    0.0000 C   0  0
   14.2523    9.6262    0.0000 C   0  0
   13.5279   10.0412    0.0000 C   0  0
   12.8035   10.0412    0.0000 C   0  0
   12.0791    9.6262    0.0000 C   0  0
   11.3547   10.0412    0.0000 C   0  0
   10.6302   10.0412    0.0000 C   0  0
    9.9058    9.6262    0.0000 C   0  0
    9.1814   10.0412    0.0000 C   0  0
    8.4570    9.6262    0.0000 C   0  0
    7.7326   10.0412    0.0000 C   0  0
    7.0082    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010438

> <Synonyms>
LMGL03010438

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010438

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23183

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4599    7.3790    0.0000 C   0  0
   18.7409    6.9651    0.0000 C   0  0  1  0  0  0
   18.0222    7.3790    0.0000 C   0  0
   17.3033    6.9651    0.0000 O   0  0
   16.5846    7.3790    0.0000 C   0  0
   16.5846    8.2098    0.0000 O   0  0
   18.3255    6.2464    0.0000 O   0  0
   17.6067    5.8309    0.0000 C   0  0
   17.6067    5.0000    0.0000 O   0  0
   16.8880    6.2464    0.0000 C   0  0
   15.8658    6.9651    0.0000 C   0  0
   19.4599    8.2091    0.0000 O   0  0
   20.0467    8.7960    0.0000 C   0  0
   20.0467    9.6261    0.0000 C   0  0
   20.7656    8.3809    0.0000 O   0  0
   16.1637    5.8309    0.0000 C   0  0
   15.4394    6.2464    0.0000 C   0  0
   14.7150    5.8309    0.0000 C   0  0
   13.9906    6.2464    0.0000 C   0  0
   13.2662    5.8309    0.0000 C   0  0
   12.5418    6.2464    0.0000 C   0  0
   11.8174    5.8309    0.0000 C   0  0
   11.0930    5.8309    0.0000 C   0  0
   10.3686    6.2464    0.0000 C   0  0
    9.6442    5.8309    0.0000 C   0  0
    8.9198    6.2464    0.0000 C   0  0
    8.1954    5.8309    0.0000 C   0  0
    7.4710    6.2464    0.0000 C   0  0
    6.7466    5.8309    0.0000 C   0  0
    6.0222    6.2464    0.0000 C   0  0
    5.2978    5.8309    0.0000 C   0  0
   15.1415    7.3790    0.0000 C   0  0
   14.4172    6.9651    0.0000 C   0  0
   13.6928    7.3790    0.0000 C   0  0
   12.9684    6.9651    0.0000 C   0  0
   12.2440    7.3790    0.0000 C   0  0
   11.5196    6.9651    0.0000 C   0  0
   10.7952    7.3790    0.0000 C   0  0
   10.0708    7.3790    0.0000 C   0  0
    9.3464    6.9651    0.0000 C   0  0
    8.6220    7.3790    0.0000 C   0  0
    7.8976    7.3790    0.0000 C   0  0
    7.1732    6.9651    0.0000 C   0  0
    6.4488    7.3790    0.0000 C   0  0
    5.7244    6.9651    0.0000 C   0  0
    5.0000    7.3790    0.0000 C   0  0
   19.3229   10.0411    0.0000 C   0  0
   18.5985    9.6262    0.0000 C   0  0
   17.8741   10.0411    0.0000 C   0  0
   17.1497    9.6262    0.0000 C   0  0
   16.4253   10.0411    0.0000 C   0  0
   15.7009    9.6262    0.0000 C   0  0
   14.9765   10.0411    0.0000 C   0  0
   14.2521    9.6262    0.0000 C   0  0
   13.5278   10.0411    0.0000 C   0  0
   12.8034   10.0411    0.0000 C   0  0
   12.0790    9.6262    0.0000 C   0  0
   11.3546   10.0411    0.0000 C   0  0
   10.6302   10.0411    0.0000 C   0  0
    9.9058    9.6262    0.0000 C   0  0
    9.1814   10.0411    0.0000 C   0  0
    8.4570    9.6262    0.0000 C   0  0
    7.7326   10.0411    0.0000 C   0  0
    7.0082    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010439

> <Synonyms>
LMGL03010439

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010439

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23184

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.0886    7.3641    0.0000 C   0  0
   19.3742    6.9528    0.0000 C   0  0  1  0  0  0
   18.6601    7.3641    0.0000 C   0  0
   17.9456    6.9528    0.0000 O   0  0
   17.2315    7.3641    0.0000 C   0  0
   17.2315    8.1896    0.0000 O   0  0
   18.9614    6.2385    0.0000 O   0  0
   18.2472    5.8257    0.0000 C   0  0
   18.2472    5.0000    0.0000 O   0  0
   17.5330    6.2385    0.0000 C   0  0
   16.5173    6.9528    0.0000 C   0  0
   20.0886    8.1889    0.0000 O   0  0
   20.6718    8.7721    0.0000 C   0  0
   20.6718    9.5969    0.0000 C   0  0
   21.3861    8.3596    0.0000 O   0  0
   16.8133    5.8257    0.0000 C   0  0
   16.0935    6.2385    0.0000 C   0  0
   15.3736    5.8257    0.0000 C   0  0
   14.6538    6.2385    0.0000 C   0  0
   13.9339    5.8257    0.0000 C   0  0
   13.2141    6.2385    0.0000 C   0  0
   12.4943    5.8257    0.0000 C   0  0
   11.7744    6.2385    0.0000 C   0  0
   11.0546    5.8257    0.0000 C   0  0
   10.3348    6.2385    0.0000 C   0  0
    9.6149    5.8257    0.0000 C   0  0
    8.8951    6.2385    0.0000 C   0  0
    8.1753    5.8257    0.0000 C   0  0
    7.4554    6.2385    0.0000 C   0  0
    6.7356    5.8257    0.0000 C   0  0
    6.0158    6.2385    0.0000 C   0  0
   15.7975    7.3641    0.0000 C   0  0
   15.0777    6.9528    0.0000 C   0  0
   14.3579    7.3641    0.0000 C   0  0
   13.6380    6.9528    0.0000 C   0  0
   12.9182    7.3641    0.0000 C   0  0
   12.1983    6.9528    0.0000 C   0  0
   11.4785    7.3641    0.0000 C   0  0
   10.7587    6.9528    0.0000 C   0  0
   10.0388    7.3641    0.0000 C   0  0
    9.3190    6.9528    0.0000 C   0  0
    8.5992    7.3641    0.0000 C   0  0
    7.8793    6.9528    0.0000 C   0  0
    7.1595    7.3641    0.0000 C   0  0
    6.4397    6.9528    0.0000 C   0  0
    5.7198    7.3641    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
   19.9526   10.0094    0.0000 C   0  0
   19.2327    9.5970    0.0000 C   0  0
   18.5129   10.0094    0.0000 C   0  0
   17.7931    9.5970    0.0000 C   0  0
   17.0732   10.0094    0.0000 C   0  0
   16.3534    9.5970    0.0000 C   0  0
   15.6336   10.0094    0.0000 C   0  0
   14.9137    9.5970    0.0000 C   0  0
   14.1939   10.0094    0.0000 C   0  0
   13.4741   10.0094    0.0000 C   0  0
   12.7542    9.5970    0.0000 C   0  0
   12.0344   10.0094    0.0000 C   0  0
   11.3146   10.0094    0.0000 C   0  0
   10.5947    9.5970    0.0000 C   0  0
    9.8749   10.0094    0.0000 C   0  0
    9.1550    9.5970    0.0000 C   0  0
    8.4352   10.0094    0.0000 C   0  0
    7.7154    9.5970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010440

> <Synonyms>
LMGL03010440

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010440

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23185

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.8244    7.3691    0.0000 C   0  0
   19.1085    6.9569    0.0000 C   0  0  1  0  0  0
   18.3928    7.3691    0.0000 C   0  0
   17.6768    6.9569    0.0000 O   0  0
   16.9612    7.3691    0.0000 C   0  0
   16.9612    8.1964    0.0000 O   0  0
   18.6948    6.2412    0.0000 O   0  0
   17.9790    5.8275    0.0000 C   0  0
   17.9790    5.0000    0.0000 O   0  0
   17.2633    6.2412    0.0000 C   0  0
   16.2454    6.9569    0.0000 C   0  0
   19.8244    8.1957    0.0000 O   0  0
   20.4089    8.7802    0.0000 C   0  0
   20.4089    9.6068    0.0000 C   0  0
   21.1247    8.3668    0.0000 O   0  0
   16.5421    5.8275    0.0000 C   0  0
   15.8207    6.2412    0.0000 C   0  0
   15.0993    5.8275    0.0000 C   0  0
   14.3779    6.2412    0.0000 C   0  0
   13.6565    5.8275    0.0000 C   0  0
   12.9352    6.2412    0.0000 C   0  0
   12.2138    5.8275    0.0000 C   0  0
   11.4924    6.2412    0.0000 C   0  0
   10.7710    5.8275    0.0000 C   0  0
   10.0497    6.2412    0.0000 C   0  0
    9.3283    5.8275    0.0000 C   0  0
    8.6069    6.2412    0.0000 C   0  0
    7.8855    5.8275    0.0000 C   0  0
    7.1641    6.2412    0.0000 C   0  0
    6.4428    5.8275    0.0000 C   0  0
    5.7214    6.2412    0.0000 C   0  0
    5.0000    5.8275    0.0000 C   0  0
   15.5241    7.3691    0.0000 C   0  0
   14.8027    6.9569    0.0000 C   0  0
   14.0814    7.3691    0.0000 C   0  0
   13.3600    6.9569    0.0000 C   0  0
   12.6386    7.3691    0.0000 C   0  0
   11.9172    6.9569    0.0000 C   0  0
   11.1958    7.3691    0.0000 C   0  0
   10.4745    6.9569    0.0000 C   0  0
    9.7531    7.3691    0.0000 C   0  0
    9.0317    6.9569    0.0000 C   0  0
    8.3103    7.3691    0.0000 C   0  0
    7.5890    6.9569    0.0000 C   0  0
    6.8676    7.3691    0.0000 C   0  0
    6.1462    6.9569    0.0000 C   0  0
   19.6881   10.0201    0.0000 C   0  0
   18.9667    9.6069    0.0000 C   0  0
   18.2453   10.0201    0.0000 C   0  0
   17.5239    9.6069    0.0000 C   0  0
   16.8026   10.0201    0.0000 C   0  0
   16.0812    9.6069    0.0000 C   0  0
   15.3598    9.6069    0.0000 C   0  0
   14.6384   10.0201    0.0000 C   0  0
   13.9170    9.6069    0.0000 C   0  0
   13.1957    9.6069    0.0000 C   0  0
   12.4743   10.0201    0.0000 C   0  0
   11.7529    9.6069    0.0000 C   0  0
   11.0315    9.6069    0.0000 C   0  0
   10.3102   10.0201    0.0000 C   0  0
    9.5888    9.6069    0.0000 C   0  0
    8.8674   10.0201    0.0000 C   0  0
    8.1460    9.6069    0.0000 C   0  0
    7.4246   10.0201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010441

> <Synonyms>
LMGL03010441

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010441

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23186

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2253    7.3897    0.0000 C   0  0
   18.5031    6.9739    0.0000 C   0  0  1  0  0  0
   17.7813    7.3897    0.0000 C   0  0
   17.0591    6.9739    0.0000 O   0  0
   16.3372    7.3897    0.0000 C   0  0
   16.3372    8.2241    0.0000 O   0  0
   18.0859    6.2519    0.0000 O   0  0
   17.3639    5.8347    0.0000 C   0  0
   17.3639    5.0000    0.0000 O   0  0
   16.6420    6.2519    0.0000 C   0  0
   15.6152    6.9739    0.0000 C   0  0
   19.2253    8.2234    0.0000 O   0  0
   19.8148    8.8130    0.0000 C   0  0
   19.8148    9.6467    0.0000 C   0  0
   20.5369    8.3960    0.0000 O   0  0
   15.9145    5.8347    0.0000 C   0  0
   15.1868    6.2519    0.0000 C   0  0
   14.4592    5.8347    0.0000 C   0  0
   13.7316    6.2519    0.0000 C   0  0
   13.0040    5.8347    0.0000 C   0  0
   12.2763    6.2519    0.0000 C   0  0
   11.5487    5.8347    0.0000 C   0  0
   10.8211    5.8347    0.0000 C   0  0
   10.0934    6.2519    0.0000 C   0  0
    9.3658    5.8347    0.0000 C   0  0
    8.6382    5.8347    0.0000 C   0  0
    7.9105    6.2519    0.0000 C   0  0
    7.1829    5.8347    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7276    6.2519    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   14.8877    7.3897    0.0000 C   0  0
   14.1601    6.9739    0.0000 C   0  0
   13.4324    7.3897    0.0000 C   0  0
   12.7048    6.9739    0.0000 C   0  0
   11.9772    7.3897    0.0000 C   0  0
   11.2495    6.9739    0.0000 C   0  0
   10.5219    7.3897    0.0000 C   0  0
    9.7943    7.3897    0.0000 C   0  0
    9.0667    6.9739    0.0000 C   0  0
    8.3390    7.3897    0.0000 C   0  0
    7.6114    6.9739    0.0000 C   0  0
    6.8838    7.3897    0.0000 C   0  0
    6.1561    6.9739    0.0000 C   0  0
    5.4285    7.3897    0.0000 C   0  0
   19.0878   10.0636    0.0000 C   0  0
   18.3601    9.6468    0.0000 C   0  0
   17.6325   10.0636    0.0000 C   0  0
   16.9049    9.6468    0.0000 C   0  0
   16.1772   10.0636    0.0000 C   0  0
   15.4496    9.6468    0.0000 C   0  0
   14.7220    9.6468    0.0000 C   0  0
   13.9943   10.0636    0.0000 C   0  0
   13.2667    9.6468    0.0000 C   0  0
   12.5391    9.6468    0.0000 C   0  0
   11.8114   10.0636    0.0000 C   0  0
   11.0838    9.6468    0.0000 C   0  0
   10.3562    9.6468    0.0000 C   0  0
    9.6285   10.0636    0.0000 C   0  0
    8.9009    9.6468    0.0000 C   0  0
    8.1733   10.0636    0.0000 C   0  0
    7.4457    9.6468    0.0000 C   0  0
    6.7180   10.0636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010442

> <Synonyms>
LMGL03010442

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010442

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23187

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4602    7.3791    0.0000 C   0  0
   18.7412    6.9652    0.0000 C   0  0  1  0  0  0
   18.0225    7.3791    0.0000 C   0  0
   17.3036    6.9652    0.0000 O   0  0
   16.5849    7.3791    0.0000 C   0  0
   16.5849    8.2099    0.0000 O   0  0
   18.3258    6.2464    0.0000 O   0  0
   17.6070    5.8310    0.0000 C   0  0
   17.6070    5.0000    0.0000 O   0  0
   16.8883    6.2464    0.0000 C   0  0
   15.8661    6.9652    0.0000 C   0  0
   19.4602    8.2092    0.0000 O   0  0
   20.0471    8.7961    0.0000 C   0  0
   20.0471    9.6262    0.0000 C   0  0
   20.7659    8.3810    0.0000 O   0  0
   16.1640    5.8310    0.0000 C   0  0
   15.4396    6.2464    0.0000 C   0  0
   14.7152    5.8310    0.0000 C   0  0
   13.9908    6.2464    0.0000 C   0  0
   13.2664    5.8310    0.0000 C   0  0
   12.5419    6.2464    0.0000 C   0  0
   11.8175    5.8310    0.0000 C   0  0
   11.0931    5.8310    0.0000 C   0  0
   10.3687    6.2464    0.0000 C   0  0
    9.6443    5.8310    0.0000 C   0  0
    8.9199    5.8310    0.0000 C   0  0
    8.1955    6.2464    0.0000 C   0  0
    7.4711    5.8310    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8310    0.0000 C   0  0
    5.2978    6.2464    0.0000 C   0  0
   15.1418    7.3791    0.0000 C   0  0
   14.4174    6.9652    0.0000 C   0  0
   13.6930    7.3791    0.0000 C   0  0
   12.9685    6.9652    0.0000 C   0  0
   12.2441    7.3791    0.0000 C   0  0
   11.5197    6.9652    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0709    6.9652    0.0000 C   0  0
    9.3465    7.3791    0.0000 C   0  0
    8.6221    6.9652    0.0000 C   0  0
    7.8977    7.3791    0.0000 C   0  0
    7.1732    6.9652    0.0000 C   0  0
    6.4488    7.3791    0.0000 C   0  0
    5.7244    6.9652    0.0000 C   0  0
    5.0000    7.3791    0.0000 C   0  0
   19.3233   10.0412    0.0000 C   0  0
   18.5988    9.6263    0.0000 C   0  0
   17.8744   10.0412    0.0000 C   0  0
   17.1500    9.6263    0.0000 C   0  0
   16.4256   10.0412    0.0000 C   0  0
   15.7012    9.6263    0.0000 C   0  0
   14.9768    9.6263    0.0000 C   0  0
   14.2524   10.0412    0.0000 C   0  0
   13.5280    9.6263    0.0000 C   0  0
   12.8035    9.6263    0.0000 C   0  0
   12.0791   10.0412    0.0000 C   0  0
   11.3547    9.6263    0.0000 C   0  0
   10.6303    9.6263    0.0000 C   0  0
    9.9059   10.0412    0.0000 C   0  0
    9.1815    9.6263    0.0000 C   0  0
    8.4571   10.0412    0.0000 C   0  0
    7.7326    9.6263    0.0000 C   0  0
    7.0082   10.0412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010443

> <Synonyms>
LMGL03010443

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010443

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23188

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4600    7.3791    0.0000 C   0  0
   18.7410    6.9651    0.0000 C   0  0  1  0  0  0
   18.0224    7.3791    0.0000 C   0  0
   17.3034    6.9651    0.0000 O   0  0
   16.5847    7.3791    0.0000 C   0  0
   16.5847    8.2098    0.0000 O   0  0
   18.3256    6.2464    0.0000 O   0  0
   17.6068    5.8310    0.0000 C   0  0
   17.6068    5.0000    0.0000 O   0  0
   16.8882    6.2464    0.0000 C   0  0
   15.8659    6.9651    0.0000 C   0  0
   19.4600    8.2091    0.0000 O   0  0
   20.0469    8.7961    0.0000 C   0  0
   20.0469    9.6261    0.0000 C   0  0
   20.7657    8.3809    0.0000 O   0  0
   16.1639    5.8310    0.0000 C   0  0
   15.4395    6.2464    0.0000 C   0  0
   14.7150    5.8310    0.0000 C   0  0
   13.9906    6.2464    0.0000 C   0  0
   13.2662    5.8310    0.0000 C   0  0
   12.5418    6.2464    0.0000 C   0  0
   11.8174    5.8310    0.0000 C   0  0
   11.0930    5.8310    0.0000 C   0  0
   10.3686    6.2464    0.0000 C   0  0
    9.6442    5.8310    0.0000 C   0  0
    8.9198    6.2464    0.0000 C   0  0
    8.1954    5.8310    0.0000 C   0  0
    7.4710    6.2464    0.0000 C   0  0
    6.7466    5.8310    0.0000 C   0  0
    6.0222    6.2464    0.0000 C   0  0
    5.2978    5.8310    0.0000 C   0  0
   15.1416    7.3791    0.0000 C   0  0
   14.4172    6.9651    0.0000 C   0  0
   13.6928    7.3791    0.0000 C   0  0
   12.9684    6.9651    0.0000 C   0  0
   12.2440    7.3791    0.0000 C   0  0
   11.5196    6.9651    0.0000 C   0  0
   10.7952    7.3791    0.0000 C   0  0
   10.0708    7.3791    0.0000 C   0  0
    9.3464    6.9651    0.0000 C   0  0
    8.6220    7.3791    0.0000 C   0  0
    7.8976    6.9651    0.0000 C   0  0
    7.1732    7.3791    0.0000 C   0  0
    6.4488    6.9651    0.0000 C   0  0
    5.7244    7.3791    0.0000 C   0  0
    5.0000    6.9651    0.0000 C   0  0
   19.3231   10.0411    0.0000 C   0  0
   18.5987    9.6262    0.0000 C   0  0
   17.8743   10.0411    0.0000 C   0  0
   17.1498    9.6262    0.0000 C   0  0
   16.4254   10.0411    0.0000 C   0  0
   15.7010    9.6262    0.0000 C   0  0
   14.9766    9.6262    0.0000 C   0  0
   14.2522   10.0411    0.0000 C   0  0
   13.5278    9.6262    0.0000 C   0  0
   12.8034    9.6262    0.0000 C   0  0
   12.0790   10.0411    0.0000 C   0  0
   11.3546    9.6262    0.0000 C   0  0
   10.6302    9.6262    0.0000 C   0  0
    9.9058   10.0411    0.0000 C   0  0
    9.1814    9.6262    0.0000 C   0  0
    8.4570   10.0411    0.0000 C   0  0
    7.7326    9.6262    0.0000 C   0  0
    7.0082   10.0411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010444

> <Synonyms>
LMGL03010444

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010444

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23189

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4598    7.3790    0.0000 C   0  0
   18.7408    6.9651    0.0000 C   0  0  1  0  0  0
   18.0222    7.3790    0.0000 C   0  0
   17.3032    6.9651    0.0000 O   0  0
   16.5845    7.3790    0.0000 C   0  0
   16.5845    8.2098    0.0000 O   0  0
   18.3254    6.2464    0.0000 O   0  0
   17.6066    5.8309    0.0000 C   0  0
   17.6066    5.0000    0.0000 O   0  0
   16.8880    6.2464    0.0000 C   0  0
   15.8658    6.9651    0.0000 C   0  0
   19.4598    8.2091    0.0000 O   0  0
   20.0466    8.7960    0.0000 C   0  0
   20.0466    9.6261    0.0000 C   0  0
   20.7655    8.3809    0.0000 O   0  0
   16.1637    5.8309    0.0000 C   0  0
   15.4393    6.2464    0.0000 C   0  0
   14.7149    5.8309    0.0000 C   0  0
   13.9905    6.2464    0.0000 C   0  0
   13.2661    5.8309    0.0000 C   0  0
   12.5417    6.2464    0.0000 C   0  0
   11.8173    5.8309    0.0000 C   0  0
   11.0929    6.2464    0.0000 C   0  0
   10.3686    5.8309    0.0000 C   0  0
    9.6442    6.2464    0.0000 C   0  0
    8.9198    5.8309    0.0000 C   0  0
    8.1954    6.2464    0.0000 C   0  0
    7.4710    5.8309    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8309    0.0000 C   0  0
    5.2978    6.2464    0.0000 C   0  0
   15.1415    7.3790    0.0000 C   0  0
   14.4171    6.9651    0.0000 C   0  0
   13.6927    7.3790    0.0000 C   0  0
   12.9683    6.9651    0.0000 C   0  0
   12.2439    7.3790    0.0000 C   0  0
   11.5195    6.9651    0.0000 C   0  0
   10.7951    7.3790    0.0000 C   0  0
   10.0708    7.3790    0.0000 C   0  0
    9.3464    6.9651    0.0000 C   0  0
    8.6220    7.3790    0.0000 C   0  0
    7.8976    7.3790    0.0000 C   0  0
    7.1732    6.9651    0.0000 C   0  0
    6.4488    7.3790    0.0000 C   0  0
    5.7244    6.9651    0.0000 C   0  0
    5.0000    7.3790    0.0000 C   0  0
   19.3229   10.0411    0.0000 C   0  0
   18.5985    9.6262    0.0000 C   0  0
   17.8741   10.0411    0.0000 C   0  0
   17.1497    9.6262    0.0000 C   0  0
   16.4253   10.0411    0.0000 C   0  0
   15.7009    9.6262    0.0000 C   0  0
   14.9765    9.6262    0.0000 C   0  0
   14.2521   10.0411    0.0000 C   0  0
   13.5277    9.6262    0.0000 C   0  0
   12.8033    9.6262    0.0000 C   0  0
   12.0789   10.0411    0.0000 C   0  0
   11.3545    9.6262    0.0000 C   0  0
   10.6301    9.6262    0.0000 C   0  0
    9.9057   10.0411    0.0000 C   0  0
    9.1814    9.6262    0.0000 C   0  0
    8.4570   10.0411    0.0000 C   0  0
    7.7326    9.6262    0.0000 C   0  0
    7.0082   10.0411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010445

> <Synonyms>
LMGL03010445

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010445

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23190

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2254    7.3897    0.0000 C   0  0
   18.5033    6.9739    0.0000 C   0  0  1  0  0  0
   17.7814    7.3897    0.0000 C   0  0
   17.0592    6.9739    0.0000 O   0  0
   16.3373    7.3897    0.0000 C   0  0
   16.3373    8.2241    0.0000 O   0  0
   18.0860    6.2519    0.0000 O   0  0
   17.3640    5.8347    0.0000 C   0  0
   17.3640    5.0000    0.0000 O   0  0
   16.6421    6.2519    0.0000 C   0  0
   15.6153    6.9739    0.0000 C   0  0
   19.2254    8.2234    0.0000 O   0  0
   19.8149    8.8130    0.0000 C   0  0
   19.8149    9.6468    0.0000 C   0  0
   20.5370    8.3961    0.0000 O   0  0
   15.9146    5.8347    0.0000 C   0  0
   15.1869    6.2519    0.0000 C   0  0
   14.4593    5.8347    0.0000 C   0  0
   13.7317    6.2519    0.0000 C   0  0
   13.0040    5.8347    0.0000 C   0  0
   12.2764    6.2519    0.0000 C   0  0
   11.5488    5.8347    0.0000 C   0  0
   10.8211    5.8347    0.0000 C   0  0
   10.0935    6.2519    0.0000 C   0  0
    9.3658    5.8347    0.0000 C   0  0
    8.6382    5.8347    0.0000 C   0  0
    7.9106    6.2519    0.0000 C   0  0
    7.1829    5.8347    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7276    6.2519    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   14.8878    7.3897    0.0000 C   0  0
   14.1602    6.9739    0.0000 C   0  0
   13.4325    7.3897    0.0000 C   0  0
   12.7049    6.9739    0.0000 C   0  0
   11.9772    7.3897    0.0000 C   0  0
   11.2496    6.9739    0.0000 C   0  0
   10.5220    7.3897    0.0000 C   0  0
    9.7943    6.9739    0.0000 C   0  0
    9.0667    7.3897    0.0000 C   0  0
    8.3391    6.9739    0.0000 C   0  0
    7.6114    7.3897    0.0000 C   0  0
    6.8838    6.9739    0.0000 C   0  0
    6.1561    7.3897    0.0000 C   0  0
    5.4285    6.9739    0.0000 C   0  0
   19.0879   10.0637    0.0000 C   0  0
   18.3603    9.6469    0.0000 C   0  0
   17.6326   10.0637    0.0000 C   0  0
   16.9050   10.0637    0.0000 C   0  0
   16.1773    9.6469    0.0000 C   0  0
   15.4497   10.0637    0.0000 C   0  0
   14.7221   10.0637    0.0000 C   0  0
   13.9944    9.6469    0.0000 C   0  0
   13.2668   10.0637    0.0000 C   0  0
   12.5391   10.0637    0.0000 C   0  0
   11.8115    9.6469    0.0000 C   0  0
   11.0839   10.0637    0.0000 C   0  0
   10.3562   10.0637    0.0000 C   0  0
    9.6286    9.6469    0.0000 C   0  0
    8.9010   10.0637    0.0000 C   0  0
    8.1733    9.6469    0.0000 C   0  0
    7.4457   10.0637    0.0000 C   0  0
    6.7180    9.6469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010446

> <Synonyms>
LMGL03010446

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010446

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23191

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4601    7.3791    0.0000 C   0  0
   18.7411    6.9652    0.0000 C   0  0  1  0  0  0
   18.0225    7.3791    0.0000 C   0  0
   17.3035    6.9652    0.0000 O   0  0
   16.5848    7.3791    0.0000 C   0  0
   16.5848    8.2098    0.0000 O   0  0
   18.3257    6.2464    0.0000 O   0  0
   17.6069    5.8310    0.0000 C   0  0
   17.6069    5.0000    0.0000 O   0  0
   16.8883    6.2464    0.0000 C   0  0
   15.8660    6.9652    0.0000 C   0  0
   19.4601    8.2091    0.0000 O   0  0
   20.0470    8.7961    0.0000 C   0  0
   20.0470    9.6262    0.0000 C   0  0
   20.7659    8.3810    0.0000 O   0  0
   16.1640    5.8310    0.0000 C   0  0
   15.4396    6.2464    0.0000 C   0  0
   14.7151    5.8310    0.0000 C   0  0
   13.9907    6.2464    0.0000 C   0  0
   13.2663    5.8310    0.0000 C   0  0
   12.5419    6.2464    0.0000 C   0  0
   11.8175    5.8310    0.0000 C   0  0
   11.0931    5.8310    0.0000 C   0  0
   10.3687    6.2464    0.0000 C   0  0
    9.6443    5.8310    0.0000 C   0  0
    8.9199    6.2464    0.0000 C   0  0
    8.1955    5.8310    0.0000 C   0  0
    7.4710    6.2464    0.0000 C   0  0
    6.7466    5.8310    0.0000 C   0  0
    6.0222    6.2464    0.0000 C   0  0
    5.2978    5.8310    0.0000 C   0  0
   15.1417    7.3791    0.0000 C   0  0
   14.4173    6.9652    0.0000 C   0  0
   13.6929    7.3791    0.0000 C   0  0
   12.9685    6.9652    0.0000 C   0  0
   12.2441    7.3791    0.0000 C   0  0
   11.5197    6.9652    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0709    6.9652    0.0000 C   0  0
    9.3465    7.3791    0.0000 C   0  0
    8.6220    6.9652    0.0000 C   0  0
    7.8976    7.3791    0.0000 C   0  0
    7.1732    6.9652    0.0000 C   0  0
    6.4488    7.3791    0.0000 C   0  0
    5.7244    6.9652    0.0000 C   0  0
    5.0000    7.3791    0.0000 C   0  0
   19.3232   10.0412    0.0000 C   0  0
   18.5988    9.6263    0.0000 C   0  0
   17.8744   10.0412    0.0000 C   0  0
   17.1500   10.0412    0.0000 C   0  0
   16.4256    9.6263    0.0000 C   0  0
   15.7011   10.0412    0.0000 C   0  0
   14.9767   10.0412    0.0000 C   0  0
   14.2523    9.6263    0.0000 C   0  0
   13.5279   10.0412    0.0000 C   0  0
   12.8035   10.0412    0.0000 C   0  0
   12.0791    9.6263    0.0000 C   0  0
   11.3547   10.0412    0.0000 C   0  0
   10.6303   10.0412    0.0000 C   0  0
    9.9059    9.6263    0.0000 C   0  0
    9.1815   10.0412    0.0000 C   0  0
    8.4570    9.6263    0.0000 C   0  0
    7.7326   10.0412    0.0000 C   0  0
    7.0082    9.6263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010448

> <Synonyms>
LMGL03010448

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010448

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23192

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4599    7.3790    0.0000 C   0  0
   18.7410    6.9651    0.0000 C   0  0  1  0  0  0
   18.0223    7.3790    0.0000 C   0  0
   17.3033    6.9651    0.0000 O   0  0
   16.5847    7.3790    0.0000 C   0  0
   16.5847    8.2098    0.0000 O   0  0
   18.3255    6.2464    0.0000 O   0  0
   17.6068    5.8309    0.0000 C   0  0
   17.6068    5.0000    0.0000 O   0  0
   16.8881    6.2464    0.0000 C   0  0
   15.8659    6.9651    0.0000 C   0  0
   19.4599    8.2091    0.0000 O   0  0
   20.0468    8.7961    0.0000 C   0  0
   20.0468    9.6261    0.0000 C   0  0
   20.7657    8.3809    0.0000 O   0  0
   16.1638    5.8309    0.0000 C   0  0
   15.4394    6.2464    0.0000 C   0  0
   14.7150    5.8309    0.0000 C   0  0
   13.9906    6.2464    0.0000 C   0  0
   13.2662    5.8309    0.0000 C   0  0
   12.5418    6.2464    0.0000 C   0  0
   11.8174    5.8309    0.0000 C   0  0
   11.0930    6.2464    0.0000 C   0  0
   10.3686    5.8309    0.0000 C   0  0
    9.6442    6.2464    0.0000 C   0  0
    8.9198    5.8309    0.0000 C   0  0
    8.1954    6.2464    0.0000 C   0  0
    7.4710    5.8309    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8309    0.0000 C   0  0
    5.2978    6.2464    0.0000 C   0  0
   15.1416    7.3790    0.0000 C   0  0
   14.4172    6.9651    0.0000 C   0  0
   13.6928    7.3790    0.0000 C   0  0
   12.9684    6.9651    0.0000 C   0  0
   12.2440    7.3790    0.0000 C   0  0
   11.5196    6.9651    0.0000 C   0  0
   10.7952    7.3790    0.0000 C   0  0
   10.0708    7.3790    0.0000 C   0  0
    9.3464    6.9651    0.0000 C   0  0
    8.6220    7.3790    0.0000 C   0  0
    7.8976    6.9651    0.0000 C   0  0
    7.1732    7.3790    0.0000 C   0  0
    6.4488    6.9651    0.0000 C   0  0
    5.7244    7.3790    0.0000 C   0  0
    5.0000    6.9651    0.0000 C   0  0
   19.3230   10.0411    0.0000 C   0  0
   18.5986    9.6262    0.0000 C   0  0
   17.8742   10.0411    0.0000 C   0  0
   17.1498   10.0411    0.0000 C   0  0
   16.4254    9.6262    0.0000 C   0  0
   15.7010   10.0411    0.0000 C   0  0
   14.9766   10.0411    0.0000 C   0  0
   14.2522    9.6262    0.0000 C   0  0
   13.5278   10.0411    0.0000 C   0  0
   12.8034   10.0411    0.0000 C   0  0
   12.0790    9.6262    0.0000 C   0  0
   11.3546   10.0411    0.0000 C   0  0
   10.6302   10.0411    0.0000 C   0  0
    9.9058    9.6262    0.0000 C   0  0
    9.1814   10.0411    0.0000 C   0  0
    8.4570    9.6262    0.0000 C   0  0
    7.7326   10.0411    0.0000 C   0  0
    7.0082    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010449

> <Synonyms>
LMGL03010449

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010449

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23193

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5555    7.3948    0.0000 C   0  0
   18.8318    6.9781    0.0000 C   0  0  1  0  0  0
   18.1084    7.3948    0.0000 C   0  0
   17.3846    6.9781    0.0000 O   0  0
   16.6612    7.3948    0.0000 C   0  0
   16.6612    8.2310    0.0000 O   0  0
   18.4136    6.2546    0.0000 O   0  0
   17.6901    5.8364    0.0000 C   0  0
   17.6901    5.0000    0.0000 O   0  0
   16.9667    6.2546    0.0000 C   0  0
   15.9377    6.9781    0.0000 C   0  0
   19.5555    8.2303    0.0000 O   0  0
   20.1462    8.8211    0.0000 C   0  0
   20.1462    9.6567    0.0000 C   0  0
   20.8699    8.4033    0.0000 O   0  0
   16.2376    5.8364    0.0000 C   0  0
   15.5084    6.2546    0.0000 C   0  0
   14.7792    5.8364    0.0000 C   0  0
   14.0500    6.2546    0.0000 C   0  0
   13.3208    5.8364    0.0000 C   0  0
   12.5917    6.2546    0.0000 C   0  0
   11.8625    5.8364    0.0000 C   0  0
   11.1333    5.8364    0.0000 C   0  0
   10.4041    6.2546    0.0000 C   0  0
    9.6749    5.8364    0.0000 C   0  0
    8.9457    5.8364    0.0000 C   0  0
    8.2165    6.2546    0.0000 C   0  0
    7.4873    5.8364    0.0000 C   0  0
    6.7582    6.2546    0.0000 C   0  0
    6.0290    5.8364    0.0000 C   0  0
   15.2086    7.3948    0.0000 C   0  0
   14.4794    6.9781    0.0000 C   0  0
   13.7503    7.3948    0.0000 C   0  0
   13.0211    6.9781    0.0000 C   0  0
   12.2919    7.3948    0.0000 C   0  0
   11.5627    6.9781    0.0000 C   0  0
   10.8335    7.3948    0.0000 C   0  0
   10.1043    7.3948    0.0000 C   0  0
    9.3751    6.9781    0.0000 C   0  0
    8.6459    7.3948    0.0000 C   0  0
    7.9168    7.3948    0.0000 C   0  0
    7.1876    6.9781    0.0000 C   0  0
    6.4584    7.3948    0.0000 C   0  0
    5.7292    6.9781    0.0000 C   0  0
    5.0000    7.3948    0.0000 C   0  0
   19.4177   10.0744    0.0000 C   0  0
   18.6885    9.6568    0.0000 C   0  0
   17.9593   10.0744    0.0000 C   0  0
   17.2301   10.0744    0.0000 C   0  0
   16.5009    9.6568    0.0000 C   0  0
   15.7717   10.0744    0.0000 C   0  0
   15.0425   10.0744    0.0000 C   0  0
   14.3134    9.6568    0.0000 C   0  0
   13.5842   10.0744    0.0000 C   0  0
   12.8550   10.0744    0.0000 C   0  0
   12.1258    9.6568    0.0000 C   0  0
   11.3966   10.0744    0.0000 C   0  0
   10.6674   10.0744    0.0000 C   0  0
    9.9382    9.6568    0.0000 C   0  0
    9.2090   10.0744    0.0000 C   0  0
    8.4798    9.6568    0.0000 C   0  0
    7.7507   10.0744    0.0000 C   0  0
    7.0215    9.6568    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010450

> <Synonyms>
LMGL03010450

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010450

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23194

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2254    7.3897    0.0000 C   0  0
   18.5032    6.9739    0.0000 C   0  0  1  0  0  0
   17.7813    7.3897    0.0000 C   0  0
   17.0591    6.9739    0.0000 O   0  0
   16.3373    7.3897    0.0000 C   0  0
   16.3373    8.2241    0.0000 O   0  0
   18.0859    6.2519    0.0000 O   0  0
   17.3639    5.8347    0.0000 C   0  0
   17.3639    5.0000    0.0000 O   0  0
   16.6421    6.2519    0.0000 C   0  0
   15.6153    6.9739    0.0000 C   0  0
   19.2254    8.2234    0.0000 O   0  0
   19.8149    8.8130    0.0000 C   0  0
   19.8149    9.6468    0.0000 C   0  0
   20.5369    8.3960    0.0000 O   0  0
   15.9145    5.8347    0.0000 C   0  0
   15.1869    6.2519    0.0000 C   0  0
   14.4593    5.8347    0.0000 C   0  0
   13.7316    6.2519    0.0000 C   0  0
   13.0040    5.8347    0.0000 C   0  0
   12.2764    6.2519    0.0000 C   0  0
   11.5487    5.8347    0.0000 C   0  0
   10.8211    5.8347    0.0000 C   0  0
   10.0934    6.2519    0.0000 C   0  0
    9.3658    5.8347    0.0000 C   0  0
    8.6382    5.8347    0.0000 C   0  0
    7.9105    6.2519    0.0000 C   0  0
    7.1829    5.8347    0.0000 C   0  0
    6.4553    6.2519    0.0000 C   0  0
    5.7276    5.8347    0.0000 C   0  0
    5.0000    6.2519    0.0000 C   0  0
   14.8878    7.3897    0.0000 C   0  0
   14.1601    6.9739    0.0000 C   0  0
   13.4325    7.3897    0.0000 C   0  0
   12.7049    6.9739    0.0000 C   0  0
   11.9772    7.3897    0.0000 C   0  0
   11.2496    6.9739    0.0000 C   0  0
   10.5219    7.3897    0.0000 C   0  0
    9.7943    6.9739    0.0000 C   0  0
    9.0667    7.3897    0.0000 C   0  0
    8.3390    6.9739    0.0000 C   0  0
    7.6114    7.3897    0.0000 C   0  0
    6.8838    6.9739    0.0000 C   0  0
    6.1561    7.3897    0.0000 C   0  0
    5.4285    6.9739    0.0000 C   0  0
   19.0878   10.0636    0.0000 C   0  0
   18.3602    9.6469    0.0000 C   0  0
   17.6326   10.0636    0.0000 C   0  0
   16.9049   10.0636    0.0000 C   0  0
   16.1773    9.6469    0.0000 C   0  0
   15.4497   10.0636    0.0000 C   0  0
   14.7220   10.0636    0.0000 C   0  0
   13.9944    9.6469    0.0000 C   0  0
   13.2667   10.0636    0.0000 C   0  0
   12.5391   10.0636    0.0000 C   0  0
   11.8115    9.6469    0.0000 C   0  0
   11.0838   10.0636    0.0000 C   0  0
   10.3562   10.0636    0.0000 C   0  0
    9.6286    9.6469    0.0000 C   0  0
    8.9009   10.0636    0.0000 C   0  0
    8.1733   10.0636    0.0000 C   0  0
    7.4457    9.6469    0.0000 C   0  0
    6.7180   10.0636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010451

> <Synonyms>
LMGL03010451

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010451

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23195

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2252    7.3896    0.0000 C   0  0
   18.5030    6.9739    0.0000 C   0  0  1  0  0  0
   17.7811    7.3896    0.0000 C   0  0
   17.0590    6.9739    0.0000 O   0  0
   16.3371    7.3896    0.0000 C   0  0
   16.3371    8.2241    0.0000 O   0  0
   18.0857    6.2519    0.0000 O   0  0
   17.3638    5.8346    0.0000 C   0  0
   17.3638    5.0000    0.0000 O   0  0
   16.6419    6.2519    0.0000 C   0  0
   15.6151    6.9739    0.0000 C   0  0
   19.2252    8.2234    0.0000 O   0  0
   19.8146    8.8130    0.0000 C   0  0
   19.8146    9.6467    0.0000 C   0  0
   20.5367    8.3960    0.0000 O   0  0
   15.9144    5.8346    0.0000 C   0  0
   15.1867    6.2519    0.0000 C   0  0
   14.4591    5.8346    0.0000 C   0  0
   13.7315    6.2519    0.0000 C   0  0
   13.0039    5.8346    0.0000 C   0  0
   12.2762    6.2519    0.0000 C   0  0
   11.5486    5.8346    0.0000 C   0  0
   10.8210    5.8346    0.0000 C   0  0
   10.0934    6.2519    0.0000 C   0  0
    9.3657    5.8346    0.0000 C   0  0
    8.6381    6.2519    0.0000 C   0  0
    7.9105    5.8346    0.0000 C   0  0
    7.1829    6.2519    0.0000 C   0  0
    6.4552    5.8346    0.0000 C   0  0
    5.7276    6.2519    0.0000 C   0  0
    5.0000    5.8346    0.0000 C   0  0
   14.8876    7.3896    0.0000 C   0  0
   14.1600    6.9739    0.0000 C   0  0
   13.4324    7.3896    0.0000 C   0  0
   12.7047    6.9739    0.0000 C   0  0
   11.9771    7.3896    0.0000 C   0  0
   11.2495    6.9739    0.0000 C   0  0
   10.5219    7.3896    0.0000 C   0  0
    9.7942    7.3896    0.0000 C   0  0
    9.0666    6.9739    0.0000 C   0  0
    8.3390    7.3896    0.0000 C   0  0
    7.6114    6.9739    0.0000 C   0  0
    6.8837    7.3896    0.0000 C   0  0
    6.1561    6.9739    0.0000 C   0  0
    5.4285    7.3896    0.0000 C   0  0
   19.0876   10.0636    0.0000 C   0  0
   18.3600    9.6468    0.0000 C   0  0
   17.6324   10.0636    0.0000 C   0  0
   16.9048   10.0636    0.0000 C   0  0
   16.1771    9.6468    0.0000 C   0  0
   15.4495   10.0636    0.0000 C   0  0
   14.7219   10.0636    0.0000 C   0  0
   13.9943    9.6468    0.0000 C   0  0
   13.2666   10.0636    0.0000 C   0  0
   12.5390   10.0636    0.0000 C   0  0
   11.8114    9.6468    0.0000 C   0  0
   11.0838   10.0636    0.0000 C   0  0
   10.3561   10.0636    0.0000 C   0  0
    9.6285    9.6468    0.0000 C   0  0
    8.9009   10.0636    0.0000 C   0  0
    8.1733   10.0636    0.0000 C   0  0
    7.4456    9.6468    0.0000 C   0  0
    6.7180   10.0636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010452

> <Synonyms>
LMGL03010452

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010452

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23196

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4601    7.3791    0.0000 C   0  0
   18.7411    6.9652    0.0000 C   0  0  1  0  0  0
   18.0224    7.3791    0.0000 C   0  0
   17.3034    6.9652    0.0000 O   0  0
   16.5848    7.3791    0.0000 C   0  0
   16.5848    8.2098    0.0000 O   0  0
   18.3257    6.2464    0.0000 O   0  0
   17.6069    5.8310    0.0000 C   0  0
   17.6069    5.0000    0.0000 O   0  0
   16.8882    6.2464    0.0000 C   0  0
   15.8660    6.9652    0.0000 C   0  0
   19.4601    8.2091    0.0000 O   0  0
   20.0469    8.7961    0.0000 C   0  0
   20.0469    9.6261    0.0000 C   0  0
   20.7658    8.3810    0.0000 O   0  0
   16.1639    5.8310    0.0000 C   0  0
   15.4395    6.2464    0.0000 C   0  0
   14.7151    5.8310    0.0000 C   0  0
   13.9907    6.2464    0.0000 C   0  0
   13.2663    5.8310    0.0000 C   0  0
   12.5419    6.2464    0.0000 C   0  0
   11.8175    5.8310    0.0000 C   0  0
   11.0931    6.2464    0.0000 C   0  0
   10.3687    5.8310    0.0000 C   0  0
    9.6442    6.2464    0.0000 C   0  0
    8.9198    5.8310    0.0000 C   0  0
    8.1954    6.2464    0.0000 C   0  0
    7.4710    5.8310    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8310    0.0000 C   0  0
    5.2978    6.2464    0.0000 C   0  0
   15.1417    7.3791    0.0000 C   0  0
   14.4173    6.9652    0.0000 C   0  0
   13.6929    7.3791    0.0000 C   0  0
   12.9685    6.9652    0.0000 C   0  0
   12.2441    7.3791    0.0000 C   0  0
   11.5197    6.9652    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0708    6.9652    0.0000 C   0  0
    9.3464    7.3791    0.0000 C   0  0
    8.6220    6.9652    0.0000 C   0  0
    7.8976    7.3791    0.0000 C   0  0
    7.1732    6.9652    0.0000 C   0  0
    6.4488    7.3791    0.0000 C   0  0
    5.7244    6.9652    0.0000 C   0  0
    5.0000    7.3791    0.0000 C   0  0
   19.3231   10.0412    0.0000 C   0  0
   18.5987    9.6262    0.0000 C   0  0
   17.8743   10.0412    0.0000 C   0  0
   17.1499   10.0412    0.0000 C   0  0
   16.4255    9.6262    0.0000 C   0  0
   15.7011   10.0412    0.0000 C   0  0
   14.9767   10.0412    0.0000 C   0  0
   14.2523    9.6262    0.0000 C   0  0
   13.5279   10.0412    0.0000 C   0  0
   12.8035   10.0412    0.0000 C   0  0
   12.0791    9.6262    0.0000 C   0  0
   11.3547   10.0412    0.0000 C   0  0
   10.6302   10.0412    0.0000 C   0  0
    9.9058    9.6262    0.0000 C   0  0
    9.1814   10.0412    0.0000 C   0  0
    8.4570   10.0412    0.0000 C   0  0
    7.7326    9.6262    0.0000 C   0  0
    7.0082   10.0412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010453

> <Synonyms>
LMGL03010453

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010453

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23197

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5556    7.3948    0.0000 C   0  0
   18.8319    6.9781    0.0000 C   0  0  1  0  0  0
   18.1085    7.3948    0.0000 C   0  0
   17.3848    6.9781    0.0000 O   0  0
   16.6613    7.3948    0.0000 C   0  0
   16.6613    8.2310    0.0000 O   0  0
   18.4137    6.2546    0.0000 O   0  0
   17.6902    5.8364    0.0000 C   0  0
   17.6902    5.0000    0.0000 O   0  0
   16.9668    6.2546    0.0000 C   0  0
   15.9378    6.9781    0.0000 C   0  0
   19.5556    8.2303    0.0000 O   0  0
   20.1464    8.8212    0.0000 C   0  0
   20.1464    9.6567    0.0000 C   0  0
   20.8700    8.4033    0.0000 O   0  0
   16.2377    5.8364    0.0000 C   0  0
   15.5085    6.2546    0.0000 C   0  0
   14.7793    5.8364    0.0000 C   0  0
   14.0501    6.2546    0.0000 C   0  0
   13.3209    5.8364    0.0000 C   0  0
   12.5917    6.2546    0.0000 C   0  0
   11.8625    5.8364    0.0000 C   0  0
   11.1333    5.8364    0.0000 C   0  0
   10.4041    6.2546    0.0000 C   0  0
    9.6750    5.8364    0.0000 C   0  0
    8.9458    5.8364    0.0000 C   0  0
    8.2166    6.2546    0.0000 C   0  0
    7.4874    5.8364    0.0000 C   0  0
    6.7582    6.2546    0.0000 C   0  0
    6.0290    5.8364    0.0000 C   0  0
   15.2087    7.3948    0.0000 C   0  0
   14.4795    6.9781    0.0000 C   0  0
   13.7503    7.3948    0.0000 C   0  0
   13.0211    6.9781    0.0000 C   0  0
   12.2920    7.3948    0.0000 C   0  0
   11.5628    6.9781    0.0000 C   0  0
   10.8336    7.3948    0.0000 C   0  0
   10.1044    7.3948    0.0000 C   0  0
    9.3752    6.9781    0.0000 C   0  0
    8.6460    7.3948    0.0000 C   0  0
    7.9168    6.9781    0.0000 C   0  0
    7.1876    7.3948    0.0000 C   0  0
    6.4584    6.9781    0.0000 C   0  0
    5.7292    7.3948    0.0000 C   0  0
    5.0000    6.9781    0.0000 C   0  0
   19.4178   10.0745    0.0000 C   0  0
   18.6886    9.6568    0.0000 C   0  0
   17.9594   10.0745    0.0000 C   0  0
   17.2302   10.0745    0.0000 C   0  0
   16.5010    9.6568    0.0000 C   0  0
   15.7718   10.0745    0.0000 C   0  0
   15.0426   10.0745    0.0000 C   0  0
   14.3134    9.6568    0.0000 C   0  0
   13.5842   10.0745    0.0000 C   0  0
   12.8551   10.0745    0.0000 C   0  0
   12.1259    9.6568    0.0000 C   0  0
   11.3967   10.0745    0.0000 C   0  0
   10.6675   10.0745    0.0000 C   0  0
    9.9383    9.6568    0.0000 C   0  0
    9.2091   10.0745    0.0000 C   0  0
    8.4799   10.0745    0.0000 C   0  0
    7.7507    9.6568    0.0000 C   0  0
    7.0215   10.0745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010454

> <Synonyms>
LMGL03010454

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010454

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23198

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.0447    7.3593    0.0000 C   0  0
   18.3317    6.9488    0.0000 C   0  0  1  0  0  0
   17.6190    7.3593    0.0000 C   0  0
   16.9060    6.9488    0.0000 O   0  0
   16.1933    7.3593    0.0000 C   0  0
   16.1933    8.1832    0.0000 O   0  0
   17.9197    6.2360    0.0000 O   0  0
   17.2069    5.8241    0.0000 C   0  0
   17.2069    5.0000    0.0000 O   0  0
   16.4942    6.2360    0.0000 C   0  0
   15.4805    6.9488    0.0000 C   0  0
   19.0447    8.1825    0.0000 O   0  0
   19.6267    8.7646    0.0000 C   0  0
   19.6267    9.5877    0.0000 C   0  0
   20.3396    8.3529    0.0000 O   0  0
   15.7759    5.8241    0.0000 C   0  0
   15.0575    6.2360    0.0000 C   0  0
   14.3391    5.8241    0.0000 C   0  0
   13.6207    6.2360    0.0000 C   0  0
   12.9023    5.8241    0.0000 C   0  0
   12.1839    6.2360    0.0000 C   0  0
   11.4655    5.8241    0.0000 C   0  0
   10.7472    5.8241    0.0000 C   0  0
   10.0288    6.2360    0.0000 C   0  0
    9.3104    5.8241    0.0000 C   0  0
    8.5920    6.2360    0.0000 C   0  0
    7.8736    5.8241    0.0000 C   0  0
    7.1552    6.2360    0.0000 C   0  0
    6.4368    5.8241    0.0000 C   0  0
    5.7184    6.2360    0.0000 C   0  0
    5.0000    5.8241    0.0000 C   0  0
   14.7622    7.3593    0.0000 C   0  0
   14.0438    6.9488    0.0000 C   0  0
   13.3254    7.3593    0.0000 C   0  0
   12.6070    6.9488    0.0000 C   0  0
   11.8886    7.3593    0.0000 C   0  0
   11.1702    6.9488    0.0000 C   0  0
   10.4518    7.3593    0.0000 C   0  0
    9.7334    6.9488    0.0000 C   0  0
    9.0150    7.3593    0.0000 C   0  0
    8.2966    6.9488    0.0000 C   0  0
    7.5782    7.3593    0.0000 C   0  0
    6.8598    6.9488    0.0000 C   0  0
    6.1414    7.3593    0.0000 C   0  0
    5.4231    6.9488    0.0000 C   0  0
   18.9089    9.9993    0.0000 C   0  0
   18.1905    9.5878    0.0000 C   0  0
   17.4721    9.9993    0.0000 C   0  0
   16.7537    9.5878    0.0000 C   0  0
   16.0353    9.9993    0.0000 C   0  0
   15.3169    9.5878    0.0000 C   0  0
   14.5985    9.9993    0.0000 C   0  0
   13.8801    9.5878    0.0000 C   0  0
   13.1618    9.9993    0.0000 C   0  0
   12.4434    9.5878    0.0000 C   0  0
   11.7250    9.9993    0.0000 C   0  0
   11.0066    9.5878    0.0000 C   0  0
   10.2882    9.9993    0.0000 C   0  0
    9.5698    9.5878    0.0000 C   0  0
    8.8514    9.9993    0.0000 C   0  0
    8.1330    9.5878    0.0000 C   0  0
    7.4146    9.9993    0.0000 C   0  0
    6.6962    9.5878    0.0000 C   0  0
    5.9778    9.9993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010455

> <Synonyms>
LMGL03010455

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010455

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23199

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.0445    7.3593    0.0000 C   0  0
   18.3315    6.9488    0.0000 C   0  0  1  0  0  0
   17.6188    7.3593    0.0000 C   0  0
   16.9058    6.9488    0.0000 O   0  0
   16.1931    7.3593    0.0000 C   0  0
   16.1931    8.1831    0.0000 O   0  0
   17.9195    6.2360    0.0000 O   0  0
   17.2067    5.8240    0.0000 C   0  0
   17.2067    5.0000    0.0000 O   0  0
   16.4940    6.2360    0.0000 C   0  0
   15.4803    6.9488    0.0000 C   0  0
   19.0445    8.1824    0.0000 O   0  0
   19.6265    8.7645    0.0000 C   0  0
   19.6265    9.5877    0.0000 C   0  0
   20.3394    8.3529    0.0000 O   0  0
   15.7758    5.8240    0.0000 C   0  0
   15.0574    6.2360    0.0000 C   0  0
   14.3390    5.8240    0.0000 C   0  0
   13.6206    6.2360    0.0000 C   0  0
   12.9022    5.8240    0.0000 C   0  0
   12.1838    6.2360    0.0000 C   0  0
   11.4655    5.8240    0.0000 C   0  0
   10.7471    6.2360    0.0000 C   0  0
   10.0287    5.8240    0.0000 C   0  0
    9.3103    6.2360    0.0000 C   0  0
    8.5919    5.8240    0.0000 C   0  0
    7.8735    6.2360    0.0000 C   0  0
    7.1552    5.8240    0.0000 C   0  0
    6.4368    6.2360    0.0000 C   0  0
    5.7184    5.8240    0.0000 C   0  0
    5.0000    6.2360    0.0000 C   0  0
   14.7620    7.3593    0.0000 C   0  0
   14.0437    6.9488    0.0000 C   0  0
   13.3253    7.3593    0.0000 C   0  0
   12.6069    6.9488    0.0000 C   0  0
   11.8885    7.3593    0.0000 C   0  0
   11.1701    6.9488    0.0000 C   0  0
   10.4517    7.3593    0.0000 C   0  0
    9.7334    7.3593    0.0000 C   0  0
    9.0150    6.9488    0.0000 C   0  0
    8.2966    7.3593    0.0000 C   0  0
    7.5782    6.9488    0.0000 C   0  0
    6.8598    7.3593    0.0000 C   0  0
    6.1414    6.9488    0.0000 C   0  0
    5.4230    7.3593    0.0000 C   0  0
   18.9087    9.9993    0.0000 C   0  0
   18.1903    9.5878    0.0000 C   0  0
   17.4719    9.9993    0.0000 C   0  0
   16.7536    9.5878    0.0000 C   0  0
   16.0352    9.9993    0.0000 C   0  0
   15.3168    9.5878    0.0000 C   0  0
   14.5984    9.9993    0.0000 C   0  0
   13.8800    9.5878    0.0000 C   0  0
   13.1616    9.9993    0.0000 C   0  0
   12.4433    9.5878    0.0000 C   0  0
   11.7249    9.9993    0.0000 C   0  0
   11.0065    9.5878    0.0000 C   0  0
   10.2881    9.9993    0.0000 C   0  0
    9.5697    9.5878    0.0000 C   0  0
    8.8513    9.9993    0.0000 C   0  0
    8.1330    9.5878    0.0000 C   0  0
    7.4146    9.9993    0.0000 C   0  0
    6.6962    9.5878    0.0000 C   0  0
    5.9778    9.9993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010456

> <Synonyms>
LMGL03010456

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010456

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23200

> <Molecular_Formula>
C58H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3701    7.3643    0.0000 C   0  0
   18.6556    6.9529    0.0000 C   0  0  1  0  0  0
   17.9414    7.3643    0.0000 C   0  0
   17.2269    6.9529    0.0000 O   0  0
   16.5127    7.3643    0.0000 C   0  0
   16.5127    8.1899    0.0000 O   0  0
   18.2428    6.2386    0.0000 O   0  0
   17.5285    5.8258    0.0000 C   0  0
   17.5285    5.0000    0.0000 O   0  0
   16.8143    6.2386    0.0000 C   0  0
   15.7984    6.9529    0.0000 C   0  0
   19.3701    8.1892    0.0000 O   0  0
   19.9533    8.7725    0.0000 C   0  0
   19.9533    9.5974    0.0000 C   0  0
   20.6677    8.3599    0.0000 O   0  0
   16.0945    5.8258    0.0000 C   0  0
   15.3746    6.2386    0.0000 C   0  0
   14.6547    5.8258    0.0000 C   0  0
   13.9348    6.2386    0.0000 C   0  0
   13.2149    5.8258    0.0000 C   0  0
   12.4950    6.2386    0.0000 C   0  0
   11.7751    5.8258    0.0000 C   0  0
   11.0552    5.8258    0.0000 C   0  0
   10.3353    6.2386    0.0000 C   0  0
    9.6154    5.8258    0.0000 C   0  0
    8.8955    5.8258    0.0000 C   0  0
    8.1756    6.2386    0.0000 C   0  0
    7.4557    5.8258    0.0000 C   0  0
    6.7358    6.2386    0.0000 C   0  0
    6.0159    5.8258    0.0000 C   0  0
   15.0786    7.3643    0.0000 C   0  0
   14.3587    6.9529    0.0000 C   0  0
   13.6388    7.3643    0.0000 C   0  0
   12.9189    6.9529    0.0000 C   0  0
   12.1990    7.3643    0.0000 C   0  0
   11.4791    6.9529    0.0000 C   0  0
   10.7592    7.3643    0.0000 C   0  0
   10.0393    6.9529    0.0000 C   0  0
    9.3194    7.3643    0.0000 C   0  0
    8.5995    6.9529    0.0000 C   0  0
    7.8796    7.3643    0.0000 C   0  0
    7.1597    6.9529    0.0000 C   0  0
    6.4398    7.3643    0.0000 C   0  0
    5.7199    6.9529    0.0000 C   0  0
    5.0000    7.3643    0.0000 C   0  0
   19.2340   10.0098    0.0000 C   0  0
   18.5141    9.5975    0.0000 C   0  0
   17.7942   10.0098    0.0000 C   0  0
   17.0743    9.5975    0.0000 C   0  0
   16.3544   10.0098    0.0000 C   0  0
   15.6345    9.5975    0.0000 C   0  0
   14.9146   10.0098    0.0000 C   0  0
   14.1947    9.5975    0.0000 C   0  0
   13.4748   10.0098    0.0000 C   0  0
   12.7549    9.5975    0.0000 C   0  0
   12.0350   10.0098    0.0000 C   0  0
   11.3151    9.5975    0.0000 C   0  0
   10.5952   10.0098    0.0000 C   0  0
    9.8753    9.5975    0.0000 C   0  0
    9.1554   10.0098    0.0000 C   0  0
    8.4355    9.5975    0.0000 C   0  0
    7.7156   10.0098    0.0000 C   0  0
    6.9957    9.5975    0.0000 C   0  0
    6.2758   10.0098    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010457

> <Synonyms>
LMGL03010457

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010457

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23201

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3699    7.3642    0.0000 C   0  0
   18.6554    6.9529    0.0000 C   0  0  1  0  0  0
   17.9412    7.3642    0.0000 C   0  0
   17.2267    6.9529    0.0000 O   0  0
   16.5125    7.3642    0.0000 C   0  0
   16.5125    8.1898    0.0000 O   0  0
   18.2426    6.2386    0.0000 O   0  0
   17.5283    5.8258    0.0000 C   0  0
   17.5283    5.0000    0.0000 O   0  0
   16.8141    6.2386    0.0000 C   0  0
   15.7983    6.9529    0.0000 C   0  0
   19.3699    8.1891    0.0000 O   0  0
   19.9531    8.7724    0.0000 C   0  0
   19.9531    9.5973    0.0000 C   0  0
   20.6675    8.3599    0.0000 O   0  0
   16.0943    5.8258    0.0000 C   0  0
   15.3744    6.2386    0.0000 C   0  0
   14.6545    5.8258    0.0000 C   0  0
   13.9346    6.2386    0.0000 C   0  0
   13.2147    5.8258    0.0000 C   0  0
   12.4949    6.2386    0.0000 C   0  0
   11.7750    5.8258    0.0000 C   0  0
   11.0551    5.8258    0.0000 C   0  0
   10.3352    6.2386    0.0000 C   0  0
    9.6153    5.8258    0.0000 C   0  0
    8.8954    6.2386    0.0000 C   0  0
    8.1755    5.8258    0.0000 C   0  0
    7.4556    6.2386    0.0000 C   0  0
    6.7357    5.8258    0.0000 C   0  0
    6.0158    6.2386    0.0000 C   0  0
   15.0785    7.3642    0.0000 C   0  0
   14.3586    6.9529    0.0000 C   0  0
   13.6387    7.3642    0.0000 C   0  0
   12.9188    6.9529    0.0000 C   0  0
   12.1989    7.3642    0.0000 C   0  0
   11.4790    6.9529    0.0000 C   0  0
   10.7591    7.3642    0.0000 C   0  0
   10.0392    7.3642    0.0000 C   0  0
    9.3193    6.9529    0.0000 C   0  0
    8.5995    7.3642    0.0000 C   0  0
    7.8796    6.9529    0.0000 C   0  0
    7.1597    7.3642    0.0000 C   0  0
    6.4398    6.9529    0.0000 C   0  0
    5.7199    7.3642    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
   19.2338   10.0097    0.0000 C   0  0
   18.5139    9.5974    0.0000 C   0  0
   17.7940   10.0097    0.0000 C   0  0
   17.0742    9.5974    0.0000 C   0  0
   16.3543   10.0097    0.0000 C   0  0
   15.6344    9.5974    0.0000 C   0  0
   14.9145   10.0097    0.0000 C   0  0
   14.1946    9.5974    0.0000 C   0  0
   13.4747   10.0097    0.0000 C   0  0
   12.7548    9.5974    0.0000 C   0  0
   12.0349   10.0097    0.0000 C   0  0
   11.3150    9.5974    0.0000 C   0  0
   10.5951   10.0097    0.0000 C   0  0
    9.8753    9.5974    0.0000 C   0  0
    9.1554   10.0097    0.0000 C   0  0
    8.4355    9.5974    0.0000 C   0  0
    7.7156   10.0097    0.0000 C   0  0
    6.9957    9.5974    0.0000 C   0  0
    6.2758   10.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010458

> <Synonyms>
LMGL03010458

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010458

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23202

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0153    7.3544    0.0000 C   0  0
   18.3037    6.9448    0.0000 C   0  0  1  0  0  0
   17.5925    7.3544    0.0000 C   0  0
   16.8810    6.9448    0.0000 O   0  0
   16.1698    7.3544    0.0000 C   0  0
   16.1698    8.1765    0.0000 O   0  0
   17.8926    6.2334    0.0000 O   0  0
   17.1813    5.8223    0.0000 C   0  0
   17.1813    5.0000    0.0000 O   0  0
   16.4701    6.2334    0.0000 C   0  0
   15.4585    6.9448    0.0000 C   0  0
   19.0153    8.1758    0.0000 O   0  0
   19.5960    8.7567    0.0000 C   0  0
   19.5960    9.5781    0.0000 C   0  0
   20.3075    8.3459    0.0000 O   0  0
   15.7533    5.8223    0.0000 C   0  0
   15.0364    6.2334    0.0000 C   0  0
   14.3195    5.8223    0.0000 C   0  0
   13.6027    6.2334    0.0000 C   0  0
   12.8858    5.8223    0.0000 C   0  0
   12.1689    6.2334    0.0000 C   0  0
   11.4520    5.8223    0.0000 C   0  0
   10.7351    6.2334    0.0000 C   0  0
   10.0182    5.8223    0.0000 C   0  0
    9.3013    6.2334    0.0000 C   0  0
    8.5844    5.8223    0.0000 C   0  0
    7.8676    6.2334    0.0000 C   0  0
    7.1507    5.8223    0.0000 C   0  0
    6.4338    6.2334    0.0000 C   0  0
    5.7169    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   14.7417    7.3544    0.0000 C   0  0
   14.0248    6.9448    0.0000 C   0  0
   13.3079    7.3544    0.0000 C   0  0
   12.5910    6.9448    0.0000 C   0  0
   11.8742    7.3544    0.0000 C   0  0
   11.1573    6.9448    0.0000 C   0  0
   10.4404    7.3544    0.0000 C   0  0
    9.7235    6.9448    0.0000 C   0  0
    9.0066    7.3544    0.0000 C   0  0
    8.2897    6.9448    0.0000 C   0  0
    7.5728    7.3544    0.0000 C   0  0
    6.8559    6.9448    0.0000 C   0  0
    6.1391    7.3544    0.0000 C   0  0
    5.4222    6.9448    0.0000 C   0  0
   18.8797    9.9888    0.0000 C   0  0
   18.1629    9.5782    0.0000 C   0  0
   17.4460    9.9888    0.0000 C   0  0
   16.7291    9.5782    0.0000 C   0  0
   16.0122    9.9888    0.0000 C   0  0
   15.2953    9.5782    0.0000 C   0  0
   14.5784    9.9888    0.0000 C   0  0
   13.8615    9.5782    0.0000 C   0  0
   13.1446    9.9888    0.0000 C   0  0
   12.4278    9.5782    0.0000 C   0  0
   11.7109    9.9888    0.0000 C   0  0
   10.9940    9.5782    0.0000 C   0  0
   10.2771    9.9888    0.0000 C   0  0
    9.5602    9.5782    0.0000 C   0  0
    8.8433    9.9888    0.0000 C   0  0
    8.1264    9.5782    0.0000 C   0  0
    7.4095    9.9888    0.0000 C   0  0
    6.6927    9.5782    0.0000 C   0  0
    5.9758    9.9888    0.0000 C   0  0
    5.2589    9.5782    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010459

> <Synonyms>
LMGL03010459

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010459

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23203

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8427    7.3692    0.0000 C   0  0
   18.1267    6.9570    0.0000 C   0  0  1  0  0  0
   17.4110    7.3692    0.0000 C   0  0
   16.6951    6.9570    0.0000 O   0  0
   15.9794    7.3692    0.0000 C   0  0
   15.9794    8.1964    0.0000 O   0  0
   17.7130    6.2412    0.0000 O   0  0
   16.9972    5.8275    0.0000 C   0  0
   16.9972    5.0000    0.0000 O   0  0
   16.2816    6.2412    0.0000 C   0  0
   15.2636    6.9570    0.0000 C   0  0
   18.8427    8.1957    0.0000 O   0  0
   19.4271    8.7803    0.0000 C   0  0
   19.4271    9.6069    0.0000 C   0  0
   20.1430    8.3669    0.0000 O   0  0
   15.5603    5.8275    0.0000 C   0  0
   14.8389    6.2412    0.0000 C   0  0
   14.1175    5.8275    0.0000 C   0  0
   13.3961    6.2412    0.0000 C   0  0
   12.6747    5.8275    0.0000 C   0  0
   11.9534    6.2412    0.0000 C   0  0
   11.2320    5.8275    0.0000 C   0  0
   10.5106    5.8275    0.0000 C   0  0
    9.7892    6.2412    0.0000 C   0  0
    9.0678    5.8275    0.0000 C   0  0
    8.3464    5.8275    0.0000 C   0  0
    7.6250    6.2412    0.0000 C   0  0
    6.9037    5.8275    0.0000 C   0  0
    6.1823    6.2412    0.0000 C   0  0
    5.4609    5.8275    0.0000 C   0  0
   14.5423    7.3692    0.0000 C   0  0
   13.8209    6.9570    0.0000 C   0  0
   13.0996    7.3692    0.0000 C   0  0
   12.3782    6.9570    0.0000 C   0  0
   11.6568    7.3692    0.0000 C   0  0
   10.9354    6.9570    0.0000 C   0  0
   10.2140    7.3692    0.0000 C   0  0
    9.4926    7.3692    0.0000 C   0  0
    8.7712    6.9570    0.0000 C   0  0
    8.0499    7.3692    0.0000 C   0  0
    7.3285    6.9570    0.0000 C   0  0
    6.6071    7.3692    0.0000 C   0  0
    5.8857    6.9570    0.0000 C   0  0
    5.1643    7.3692    0.0000 C   0  0
   18.7063   10.0201    0.0000 C   0  0
   17.9849    9.6070    0.0000 C   0  0
   17.2636   10.0201    0.0000 C   0  0
   16.5422    9.6070    0.0000 C   0  0
   15.8208   10.0201    0.0000 C   0  0
   15.0994    9.6070    0.0000 C   0  0
   14.3780   10.0201    0.0000 C   0  0
   13.6566    9.6070    0.0000 C   0  0
   12.9352   10.0201    0.0000 C   0  0
   12.2139    9.6070    0.0000 C   0  0
   11.4925   10.0201    0.0000 C   0  0
   10.7711    9.6070    0.0000 C   0  0
   10.0497   10.0201    0.0000 C   0  0
    9.3283    9.6070    0.0000 C   0  0
    8.6069   10.0201    0.0000 C   0  0
    7.8855    9.6070    0.0000 C   0  0
    7.1642   10.0201    0.0000 C   0  0
    6.4428    9.6070    0.0000 C   0  0
    5.7214   10.0201    0.0000 C   0  0
    5.0000    9.6070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010460

> <Synonyms>
LMGL03010460

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010460

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23204

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3395    7.3592    0.0000 C   0  0
   18.6265    6.9488    0.0000 C   0  0  1  0  0  0
   17.9138    7.3592    0.0000 C   0  0
   17.2008    6.9488    0.0000 O   0  0
   16.4882    7.3592    0.0000 C   0  0
   16.4882    8.1831    0.0000 O   0  0
   18.2145    6.2360    0.0000 O   0  0
   17.5017    5.8240    0.0000 C   0  0
   17.5017    5.0000    0.0000 O   0  0
   16.7891    6.2360    0.0000 C   0  0
   15.7754    6.9488    0.0000 C   0  0
   19.3395    8.1824    0.0000 O   0  0
   19.9214    8.7644    0.0000 C   0  0
   19.9214    9.5876    0.0000 C   0  0
   20.6343    8.3528    0.0000 O   0  0
   16.0708    5.8240    0.0000 C   0  0
   15.3524    6.2360    0.0000 C   0  0
   14.6341    5.8240    0.0000 C   0  0
   13.9157    6.2360    0.0000 C   0  0
   13.1973    5.8240    0.0000 C   0  0
   12.4790    6.2360    0.0000 C   0  0
   11.7606    5.8240    0.0000 C   0  0
   11.0422    5.8240    0.0000 C   0  0
   10.3239    6.2360    0.0000 C   0  0
    9.6055    5.8240    0.0000 C   0  0
    8.8872    6.2360    0.0000 C   0  0
    8.1688    5.8240    0.0000 C   0  0
    7.4504    6.2360    0.0000 C   0  0
    6.7321    5.8240    0.0000 C   0  0
    6.0137    6.2360    0.0000 C   0  0
   15.0571    7.3592    0.0000 C   0  0
   14.3387    6.9488    0.0000 C   0  0
   13.6204    7.3592    0.0000 C   0  0
   12.9020    6.9488    0.0000 C   0  0
   12.1837    7.3592    0.0000 C   0  0
   11.4653    6.9488    0.0000 C   0  0
   10.7469    7.3592    0.0000 C   0  0
   10.0286    6.9488    0.0000 C   0  0
    9.3102    7.3592    0.0000 C   0  0
    8.5918    6.9488    0.0000 C   0  0
    7.8735    7.3592    0.0000 C   0  0
    7.1551    6.9488    0.0000 C   0  0
    6.4367    7.3592    0.0000 C   0  0
    5.7184    6.9488    0.0000 C   0  0
    5.0000    7.3592    0.0000 C   0  0
   19.2037    9.9991    0.0000 C   0  0
   18.4853    9.5877    0.0000 C   0  0
   17.7669    9.9991    0.0000 C   0  0
   17.0486    9.5877    0.0000 C   0  0
   16.3302    9.9991    0.0000 C   0  0
   15.6118    9.5877    0.0000 C   0  0
   14.8935    9.9991    0.0000 C   0  0
   14.1751    9.5877    0.0000 C   0  0
   13.4568    9.9991    0.0000 C   0  0
   12.7384    9.5877    0.0000 C   0  0
   12.0200    9.9991    0.0000 C   0  0
   11.3017    9.5877    0.0000 C   0  0
   10.5833    9.9991    0.0000 C   0  0
    9.8649    9.5877    0.0000 C   0  0
    9.1466    9.9991    0.0000 C   0  0
    8.4282    9.5877    0.0000 C   0  0
    7.7098    9.9991    0.0000 C   0  0
    6.9915    9.5877    0.0000 C   0  0
    6.2731    9.9991    0.0000 C   0  0
    5.5547    9.5877    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010461

> <Synonyms>
LMGL03010461

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010461

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23205

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8428    7.3692    0.0000 C   0  0
   18.1268    6.9570    0.0000 C   0  0  1  0  0  0
   17.4112    7.3692    0.0000 C   0  0
   16.6952    6.9570    0.0000 O   0  0
   15.9795    7.3692    0.0000 C   0  0
   15.9795    8.1965    0.0000 O   0  0
   17.7131    6.2412    0.0000 O   0  0
   16.9974    5.8275    0.0000 C   0  0
   16.9974    5.0000    0.0000 O   0  0
   16.2817    6.2412    0.0000 C   0  0
   15.2637    6.9570    0.0000 C   0  0
   18.8428    8.1958    0.0000 O   0  0
   19.4273    8.7803    0.0000 C   0  0
   19.4273    9.6069    0.0000 C   0  0
   20.1431    8.3669    0.0000 O   0  0
   15.5604    5.8275    0.0000 C   0  0
   14.8390    6.2412    0.0000 C   0  0
   14.1176    5.8275    0.0000 C   0  0
   13.3962    6.2412    0.0000 C   0  0
   12.6748    5.8275    0.0000 C   0  0
   11.9534    6.2412    0.0000 C   0  0
   11.2320    5.8275    0.0000 C   0  0
   10.5106    5.8275    0.0000 C   0  0
    9.7892    6.2412    0.0000 C   0  0
    9.0679    5.8275    0.0000 C   0  0
    8.3465    5.8275    0.0000 C   0  0
    7.6251    6.2412    0.0000 C   0  0
    6.9037    5.8275    0.0000 C   0  0
    6.1823    6.2412    0.0000 C   0  0
    5.4609    5.8275    0.0000 C   0  0
   14.5424    7.3692    0.0000 C   0  0
   13.8210    6.9570    0.0000 C   0  0
   13.0996    7.3692    0.0000 C   0  0
   12.3782    6.9570    0.0000 C   0  0
   11.6569    7.3692    0.0000 C   0  0
   10.9355    6.9570    0.0000 C   0  0
   10.2141    7.3692    0.0000 C   0  0
    9.4927    6.9570    0.0000 C   0  0
    8.7713    7.3692    0.0000 C   0  0
    8.0499    6.9570    0.0000 C   0  0
    7.3285    7.3692    0.0000 C   0  0
    6.6071    6.9570    0.0000 C   0  0
    5.8857    7.3692    0.0000 C   0  0
    5.1643    6.9570    0.0000 C   0  0
   18.7065   10.0202    0.0000 C   0  0
   17.9851    9.6070    0.0000 C   0  0
   17.2637   10.0202    0.0000 C   0  0
   16.5423    9.6070    0.0000 C   0  0
   15.8209   10.0202    0.0000 C   0  0
   15.0995    9.6070    0.0000 C   0  0
   14.3781   10.0202    0.0000 C   0  0
   13.6567    9.6070    0.0000 C   0  0
   12.9353   10.0202    0.0000 C   0  0
   12.2139    9.6070    0.0000 C   0  0
   11.4925   10.0202    0.0000 C   0  0
   10.7711   10.0202    0.0000 C   0  0
   10.0497    9.6070    0.0000 C   0  0
    9.3284   10.0202    0.0000 C   0  0
    8.6070    9.6070    0.0000 C   0  0
    7.8856   10.0202    0.0000 C   0  0
    7.1642    9.6070    0.0000 C   0  0
    6.4428   10.0202    0.0000 C   0  0
    5.7214    9.6070    0.0000 C   0  0
    5.0000   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010462

> <Synonyms>
LMGL03010462

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010462

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23206

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8426    7.3691    0.0000 C   0  0
   18.1267    6.9570    0.0000 C   0  0  1  0  0  0
   17.4110    7.3691    0.0000 C   0  0
   16.6950    6.9570    0.0000 O   0  0
   15.9793    7.3691    0.0000 C   0  0
   15.9793    8.1964    0.0000 O   0  0
   17.7130    6.2412    0.0000 O   0  0
   16.9972    5.8275    0.0000 C   0  0
   16.9972    5.0000    0.0000 O   0  0
   16.2815    6.2412    0.0000 C   0  0
   15.2636    6.9570    0.0000 C   0  0
   18.8426    8.1957    0.0000 O   0  0
   19.4270    8.7802    0.0000 C   0  0
   19.4270    9.6068    0.0000 C   0  0
   20.1429    8.3669    0.0000 O   0  0
   15.5602    5.8275    0.0000 C   0  0
   14.8389    6.2412    0.0000 C   0  0
   14.1175    5.8275    0.0000 C   0  0
   13.3961    6.2412    0.0000 C   0  0
   12.6747    5.8275    0.0000 C   0  0
   11.9533    6.2412    0.0000 C   0  0
   11.2319    5.8275    0.0000 C   0  0
   10.5106    5.8275    0.0000 C   0  0
    9.7892    6.2412    0.0000 C   0  0
    9.0678    5.8275    0.0000 C   0  0
    8.3464    6.2412    0.0000 C   0  0
    7.6250    5.8275    0.0000 C   0  0
    6.9036    6.2412    0.0000 C   0  0
    6.1823    5.8275    0.0000 C   0  0
    5.4609    6.2412    0.0000 C   0  0
   14.5423    7.3691    0.0000 C   0  0
   13.8209    6.9570    0.0000 C   0  0
   13.0995    7.3691    0.0000 C   0  0
   12.3781    6.9570    0.0000 C   0  0
   11.6568    7.3691    0.0000 C   0  0
   10.9354    6.9570    0.0000 C   0  0
   10.2140    7.3691    0.0000 C   0  0
    9.4926    7.3691    0.0000 C   0  0
    8.7712    6.9570    0.0000 C   0  0
    8.0498    7.3691    0.0000 C   0  0
    7.3285    6.9570    0.0000 C   0  0
    6.6071    7.3691    0.0000 C   0  0
    5.8857    6.9570    0.0000 C   0  0
    5.1643    7.3691    0.0000 C   0  0
   18.7063   10.0201    0.0000 C   0  0
   17.9849    9.6069    0.0000 C   0  0
   17.2635   10.0201    0.0000 C   0  0
   16.5421    9.6069    0.0000 C   0  0
   15.8207   10.0201    0.0000 C   0  0
   15.0994    9.6069    0.0000 C   0  0
   14.3780   10.0201    0.0000 C   0  0
   13.6566    9.6069    0.0000 C   0  0
   12.9352   10.0201    0.0000 C   0  0
   12.2138    9.6069    0.0000 C   0  0
   11.4924   10.0201    0.0000 C   0  0
   10.7711   10.0201    0.0000 C   0  0
   10.0497    9.6069    0.0000 C   0  0
    9.3283   10.0201    0.0000 C   0  0
    8.6069    9.6069    0.0000 C   0  0
    7.8855   10.0201    0.0000 C   0  0
    7.1641    9.6069    0.0000 C   0  0
    6.4428   10.0201    0.0000 C   0  0
    5.7214    9.6069    0.0000 C   0  0
    5.0000   10.0201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010463

> <Synonyms>
LMGL03010463

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010463

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23207

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3394    7.3592    0.0000 C   0  0
   18.6264    6.9488    0.0000 C   0  0  1  0  0  0
   17.9137    7.3592    0.0000 C   0  0
   17.2008    6.9488    0.0000 O   0  0
   16.4881    7.3592    0.0000 C   0  0
   16.4881    8.1830    0.0000 O   0  0
   18.2145    6.2360    0.0000 O   0  0
   17.5017    5.8240    0.0000 C   0  0
   17.5017    5.0000    0.0000 O   0  0
   16.7890    6.2360    0.0000 C   0  0
   15.7753    6.9488    0.0000 C   0  0
   19.3394    8.1823    0.0000 O   0  0
   19.9214    8.7644    0.0000 C   0  0
   19.9214    9.5875    0.0000 C   0  0
   20.6342    8.3528    0.0000 O   0  0
   16.0708    5.8240    0.0000 C   0  0
   15.3524    6.2360    0.0000 C   0  0
   14.6340    5.8240    0.0000 C   0  0
   13.9157    6.2360    0.0000 C   0  0
   13.1973    5.8240    0.0000 C   0  0
   12.4789    6.2360    0.0000 C   0  0
   11.7606    5.8240    0.0000 C   0  0
   11.0422    6.2360    0.0000 C   0  0
   10.3239    5.8240    0.0000 C   0  0
    9.6055    6.2360    0.0000 C   0  0
    8.8871    5.8240    0.0000 C   0  0
    8.1688    6.2360    0.0000 C   0  0
    7.4504    5.8240    0.0000 C   0  0
    6.7320    6.2360    0.0000 C   0  0
    6.0137    5.8240    0.0000 C   0  0
   15.0571    7.3592    0.0000 C   0  0
   14.3387    6.9488    0.0000 C   0  0
   13.6203    7.3592    0.0000 C   0  0
   12.9020    6.9488    0.0000 C   0  0
   12.1836    7.3592    0.0000 C   0  0
   11.4653    6.9488    0.0000 C   0  0
   10.7469    7.3592    0.0000 C   0  0
   10.0285    6.9488    0.0000 C   0  0
    9.3102    7.3592    0.0000 C   0  0
    8.5918    6.9488    0.0000 C   0  0
    7.8734    7.3592    0.0000 C   0  0
    7.1551    6.9488    0.0000 C   0  0
    6.4367    7.3592    0.0000 C   0  0
    5.7184    6.9488    0.0000 C   0  0
    5.0000    7.3592    0.0000 C   0  0
   19.2036    9.9991    0.0000 C   0  0
   18.4852    9.5876    0.0000 C   0  0
   17.7669    9.9991    0.0000 C   0  0
   17.0485    9.5876    0.0000 C   0  0
   16.3302    9.9991    0.0000 C   0  0
   15.6118    9.5876    0.0000 C   0  0
   14.8934    9.9991    0.0000 C   0  0
   14.1751    9.5876    0.0000 C   0  0
   13.4567    9.9991    0.0000 C   0  0
   12.7384    9.5876    0.0000 C   0  0
   12.0200    9.9991    0.0000 C   0  0
   11.3016    9.9991    0.0000 C   0  0
   10.5833    9.5876    0.0000 C   0  0
    9.8649    9.9991    0.0000 C   0  0
    9.1465    9.5876    0.0000 C   0  0
    8.4282    9.9991    0.0000 C   0  0
    7.7098    9.5876    0.0000 C   0  0
    6.9915    9.9991    0.0000 C   0  0
    6.2731    9.5876    0.0000 C   0  0
    5.5547    9.9991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010464

> <Synonyms>
LMGL03010464

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010464

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23208

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8716    7.3741    0.0000 C   0  0
   18.1542    6.9611    0.0000 C   0  0  1  0  0  0
   17.4370    7.3741    0.0000 C   0  0
   16.7195    6.9611    0.0000 O   0  0
   16.0024    7.3741    0.0000 C   0  0
   16.0024    8.2031    0.0000 O   0  0
   17.7396    6.2438    0.0000 O   0  0
   17.0223    5.8292    0.0000 C   0  0
   17.0223    5.0000    0.0000 O   0  0
   16.3052    6.2438    0.0000 C   0  0
   15.2851    6.9611    0.0000 C   0  0
   18.8716    8.2024    0.0000 O   0  0
   19.4573    8.7882    0.0000 C   0  0
   19.4573    9.6165    0.0000 C   0  0
   20.1747    8.3739    0.0000 O   0  0
   15.5824    5.8292    0.0000 C   0  0
   14.8595    6.2438    0.0000 C   0  0
   14.1366    5.8292    0.0000 C   0  0
   13.4137    6.2438    0.0000 C   0  0
   12.6908    5.8292    0.0000 C   0  0
   11.9679    6.2438    0.0000 C   0  0
   11.2450    5.8292    0.0000 C   0  0
   10.5221    5.8292    0.0000 C   0  0
    9.7992    6.2438    0.0000 C   0  0
    9.0763    5.8292    0.0000 C   0  0
    8.3534    6.2438    0.0000 C   0  0
    7.6305    5.8292    0.0000 C   0  0
    6.9076    6.2438    0.0000 C   0  0
    6.1847    5.8292    0.0000 C   0  0
    5.4618    6.2438    0.0000 C   0  0
   14.5623    7.3741    0.0000 C   0  0
   13.8394    6.9611    0.0000 C   0  0
   13.1165    7.3741    0.0000 C   0  0
   12.3936    6.9611    0.0000 C   0  0
   11.6707    7.3741    0.0000 C   0  0
   10.9478    6.9611    0.0000 C   0  0
   10.2249    7.3741    0.0000 C   0  0
    9.5020    6.9611    0.0000 C   0  0
    8.7791    7.3741    0.0000 C   0  0
    8.0562    6.9611    0.0000 C   0  0
    7.3333    7.3741    0.0000 C   0  0
    6.6104    6.9611    0.0000 C   0  0
    5.8876    7.3741    0.0000 C   0  0
    5.1647    6.9611    0.0000 C   0  0
   18.7350   10.0306    0.0000 C   0  0
   18.0121    9.6166    0.0000 C   0  0
   17.2892   10.0306    0.0000 C   0  0
   16.5663    9.6166    0.0000 C   0  0
   15.8434   10.0306    0.0000 C   0  0
   15.1205    9.6166    0.0000 C   0  0
   14.3976   10.0306    0.0000 C   0  0
   13.6747    9.6166    0.0000 C   0  0
   12.9518    9.6166    0.0000 C   0  0
   12.2289   10.0306    0.0000 C   0  0
   11.5061    9.6166    0.0000 C   0  0
   10.7832    9.6166    0.0000 C   0  0
   10.0603   10.0306    0.0000 C   0  0
    9.3374    9.6166    0.0000 C   0  0
    8.6145    9.6166    0.0000 C   0  0
    7.8916   10.0306    0.0000 C   0  0
    7.1687    9.6166    0.0000 C   0  0
    6.4458   10.0306    0.0000 C   0  0
    5.7229    9.6166    0.0000 C   0  0
    5.0000   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010465

> <Synonyms>
LMGL03010465

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010465

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23209

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8715    7.3741    0.0000 C   0  0
   18.1540    6.9610    0.0000 C   0  0  1  0  0  0
   17.4368    7.3741    0.0000 C   0  0
   16.7194    6.9610    0.0000 O   0  0
   16.0022    7.3741    0.0000 C   0  0
   16.0022    8.2031    0.0000 O   0  0
   17.7394    6.2438    0.0000 O   0  0
   17.0222    5.8292    0.0000 C   0  0
   17.0222    5.0000    0.0000 O   0  0
   16.3050    6.2438    0.0000 C   0  0
   15.2849    6.9610    0.0000 C   0  0
   18.8715    8.2024    0.0000 O   0  0
   19.4571    8.7881    0.0000 C   0  0
   19.4571    9.6164    0.0000 C   0  0
   20.1744    8.3739    0.0000 O   0  0
   15.5822    5.8292    0.0000 C   0  0
   14.8593    6.2438    0.0000 C   0  0
   14.1365    5.8292    0.0000 C   0  0
   13.4136    6.2438    0.0000 C   0  0
   12.6907    5.8292    0.0000 C   0  0
   11.9678    6.2438    0.0000 C   0  0
   11.2449    5.8292    0.0000 C   0  0
   10.5220    6.2438    0.0000 C   0  0
    9.7991    5.8292    0.0000 C   0  0
    9.0763    6.2438    0.0000 C   0  0
    8.3534    5.8292    0.0000 C   0  0
    7.6305    6.2438    0.0000 C   0  0
    6.9076    5.8292    0.0000 C   0  0
    6.1847    6.2438    0.0000 C   0  0
    5.4618    5.8292    0.0000 C   0  0
   14.5622    7.3741    0.0000 C   0  0
   13.8393    6.9610    0.0000 C   0  0
   13.1164    7.3741    0.0000 C   0  0
   12.3935    6.9610    0.0000 C   0  0
   11.6706    7.3741    0.0000 C   0  0
   10.9477    6.9610    0.0000 C   0  0
   10.2248    7.3741    0.0000 C   0  0
    9.5020    7.3741    0.0000 C   0  0
    8.7791    6.9610    0.0000 C   0  0
    8.0562    7.3741    0.0000 C   0  0
    7.3333    6.9610    0.0000 C   0  0
    6.6104    7.3741    0.0000 C   0  0
    5.8875    6.9610    0.0000 C   0  0
    5.1647    7.3741    0.0000 C   0  0
   18.7348   10.0306    0.0000 C   0  0
   18.0119    9.6165    0.0000 C   0  0
   17.2890   10.0306    0.0000 C   0  0
   16.5662    9.6165    0.0000 C   0  0
   15.8433   10.0306    0.0000 C   0  0
   15.1204    9.6165    0.0000 C   0  0
   14.3975   10.0306    0.0000 C   0  0
   13.6746    9.6165    0.0000 C   0  0
   12.9517    9.6165    0.0000 C   0  0
   12.2288   10.0306    0.0000 C   0  0
   11.5060    9.6165    0.0000 C   0  0
   10.7831    9.6165    0.0000 C   0  0
   10.0602   10.0306    0.0000 C   0  0
    9.3373    9.6165    0.0000 C   0  0
    8.6144    9.6165    0.0000 C   0  0
    7.8915   10.0306    0.0000 C   0  0
    7.1687    9.6165    0.0000 C   0  0
    6.4458   10.0306    0.0000 C   0  0
    5.7229    9.6165    0.0000 C   0  0
    5.0000   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010466

> <Synonyms>
LMGL03010466

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010466

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23210

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8139    7.3642    0.0000 C   0  0
   18.0994    6.9529    0.0000 C   0  0  1  0  0  0
   17.3853    7.3642    0.0000 C   0  0
   16.6708    6.9529    0.0000 O   0  0
   15.9566    7.3642    0.0000 C   0  0
   15.9566    8.1898    0.0000 O   0  0
   17.6866    6.2386    0.0000 O   0  0
   16.9723    5.8258    0.0000 C   0  0
   16.9723    5.0000    0.0000 O   0  0
   16.2581    6.2386    0.0000 C   0  0
   15.2423    6.9529    0.0000 C   0  0
   18.8139    8.1891    0.0000 O   0  0
   19.3971    8.7724    0.0000 C   0  0
   19.3971    9.5973    0.0000 C   0  0
   20.1115    8.3599    0.0000 O   0  0
   15.5383    5.8258    0.0000 C   0  0
   14.8185    6.2386    0.0000 C   0  0
   14.0986    5.8258    0.0000 C   0  0
   13.3787    6.2386    0.0000 C   0  0
   12.6588    5.8258    0.0000 C   0  0
   11.9389    6.2386    0.0000 C   0  0
   11.2190    5.8258    0.0000 C   0  0
   10.4991    6.2386    0.0000 C   0  0
    9.7792    5.8258    0.0000 C   0  0
    9.0594    6.2386    0.0000 C   0  0
    8.3395    5.8258    0.0000 C   0  0
    7.6196    6.2386    0.0000 C   0  0
    6.8997    5.8258    0.0000 C   0  0
    6.1798    6.2386    0.0000 C   0  0
    5.4599    5.8258    0.0000 C   0  0
   14.5225    7.3642    0.0000 C   0  0
   13.8026    6.9529    0.0000 C   0  0
   13.0827    7.3642    0.0000 C   0  0
   12.3628    6.9529    0.0000 C   0  0
   11.6430    7.3642    0.0000 C   0  0
   10.9231    6.9529    0.0000 C   0  0
   10.2032    7.3642    0.0000 C   0  0
    9.4833    6.9529    0.0000 C   0  0
    8.7634    7.3642    0.0000 C   0  0
    8.0435    6.9529    0.0000 C   0  0
    7.3236    7.3642    0.0000 C   0  0
    6.6037    6.9529    0.0000 C   0  0
    5.8839    7.3642    0.0000 C   0  0
    5.1640    6.9529    0.0000 C   0  0
   18.6778   10.0097    0.0000 C   0  0
   17.9580    9.5974    0.0000 C   0  0
   17.2381   10.0097    0.0000 C   0  0
   16.5182    9.5974    0.0000 C   0  0
   15.7983   10.0097    0.0000 C   0  0
   15.0784    9.5974    0.0000 C   0  0
   14.3585   10.0097    0.0000 C   0  0
   13.6386    9.5974    0.0000 C   0  0
   12.9188   10.0097    0.0000 C   0  0
   12.1989    9.5974    0.0000 C   0  0
   11.4790   10.0097    0.0000 C   0  0
   10.7591   10.0097    0.0000 C   0  0
   10.0392    9.5974    0.0000 C   0  0
    9.3193   10.0097    0.0000 C   0  0
    8.5994   10.0097    0.0000 C   0  0
    7.8795    9.5974    0.0000 C   0  0
    7.1597   10.0097    0.0000 C   0  0
    6.4398    9.5974    0.0000 C   0  0
    5.7199   10.0097    0.0000 C   0  0
    5.0000    9.5974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010467

> <Synonyms>
LMGL03010467

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010467

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23211

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.8737    7.3745    0.0000 C   0  0
   18.1562    6.9613    0.0000 C   0  0  1  0  0  0
   17.4389    7.3745    0.0000 C   0  0
   16.7213    6.9613    0.0000 O   0  0
   16.0040    7.3745    0.0000 C   0  0
   16.0040    8.2036    0.0000 O   0  0
   17.7415    6.2440    0.0000 O   0  0
   17.0242    5.8293    0.0000 C   0  0
   17.0242    5.0000    0.0000 O   0  0
   16.3069    6.2440    0.0000 C   0  0
   15.2866    6.9613    0.0000 C   0  0
   18.8737    8.2029    0.0000 O   0  0
   19.4595    8.7887    0.0000 C   0  0
   19.4595    9.6172    0.0000 C   0  0
   20.1770    8.3744    0.0000 O   0  0
   15.5840    5.8293    0.0000 C   0  0
   14.8610    6.2440    0.0000 C   0  0
   14.1380    5.8293    0.0000 C   0  0
   13.4150    6.2440    0.0000 C   0  0
   12.6920    5.8293    0.0000 C   0  0
   11.9690    6.2440    0.0000 C   0  0
   11.2459    5.8293    0.0000 C   0  0
   10.5229    5.8293    0.0000 C   0  0
    9.7999    6.2440    0.0000 C   0  0
    9.0769    5.8293    0.0000 C   0  0
    8.3539    6.2440    0.0000 C   0  0
    7.6309    5.8293    0.0000 C   0  0
    6.9079    6.2440    0.0000 C   0  0
    6.1849    5.8293    0.0000 C   0  0
   14.5637    7.3745    0.0000 C   0  0
   13.8407    6.9613    0.0000 C   0  0
   13.1177    7.3745    0.0000 C   0  0
   12.3947    6.9613    0.0000 C   0  0
   11.6717    7.3745    0.0000 C   0  0
   10.9487    6.9613    0.0000 C   0  0
   10.2257    7.3745    0.0000 C   0  0
    9.5027    7.3745    0.0000 C   0  0
    8.7797    6.9613    0.0000 C   0  0
    8.0567    7.3745    0.0000 C   0  0
    7.3337    6.9613    0.0000 C   0  0
    6.6107    7.3745    0.0000 C   0  0
    5.8877    6.9613    0.0000 C   0  0
    5.1647    7.3745    0.0000 C   0  0
   18.7371   10.0314    0.0000 C   0  0
   18.0141    9.6173    0.0000 C   0  0
   17.2911   10.0314    0.0000 C   0  0
   16.5681    9.6173    0.0000 C   0  0
   15.8451   10.0314    0.0000 C   0  0
   15.1221    9.6173    0.0000 C   0  0
   14.3990   10.0314    0.0000 C   0  0
   13.6760    9.6173    0.0000 C   0  0
   12.9530   10.0314    0.0000 C   0  0
   12.2300    9.6173    0.0000 C   0  0
   11.5070   10.0314    0.0000 C   0  0
   10.7840   10.0314    0.0000 C   0  0
   10.0610    9.6173    0.0000 C   0  0
    9.3380   10.0314    0.0000 C   0  0
    8.6150   10.0314    0.0000 C   0  0
    7.8920    9.6173    0.0000 C   0  0
    7.1690   10.0314    0.0000 C   0  0
    6.4460    9.6173    0.0000 C   0  0
    5.7230   10.0314    0.0000 C   0  0
    5.0000    9.6173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010468

> <Synonyms>
LMGL03010468

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010468

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23212

> <Molecular_Formula>
C57H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9033    7.3795    0.0000 C   0  0
   18.1842    6.9655    0.0000 C   0  0  1  0  0  0
   17.4654    7.3795    0.0000 C   0  0
   16.7463    6.9655    0.0000 O   0  0
   16.0275    7.3795    0.0000 C   0  0
   16.0275    8.2104    0.0000 O   0  0
   17.7687    6.2466    0.0000 O   0  0
   17.0498    5.8311    0.0000 C   0  0
   17.0498    5.0000    0.0000 O   0  0
   16.3310    6.2466    0.0000 C   0  0
   15.3086    6.9655    0.0000 C   0  0
   18.9033    8.2097    0.0000 O   0  0
   19.4903    8.7968    0.0000 C   0  0
   19.4903    9.6270    0.0000 C   0  0
   20.2093    8.3816    0.0000 O   0  0
   15.6066    5.8311    0.0000 C   0  0
   14.8820    6.2466    0.0000 C   0  0
   14.1575    5.8311    0.0000 C   0  0
   13.4329    6.2466    0.0000 C   0  0
   12.7084    5.8311    0.0000 C   0  0
   11.9838    6.2466    0.0000 C   0  0
   11.2593    5.8311    0.0000 C   0  0
   10.5347    5.8311    0.0000 C   0  0
    9.8102    6.2466    0.0000 C   0  0
    9.0856    5.8311    0.0000 C   0  0
    8.3611    6.2466    0.0000 C   0  0
    7.6365    5.8311    0.0000 C   0  0
    6.9120    6.2466    0.0000 C   0  0
    6.1875    5.8311    0.0000 C   0  0
   14.5841    7.3795    0.0000 C   0  0
   13.8596    6.9655    0.0000 C   0  0
   13.1350    7.3795    0.0000 C   0  0
   12.4105    6.9655    0.0000 C   0  0
   11.6860    7.3795    0.0000 C   0  0
   10.9614    6.9655    0.0000 C   0  0
   10.2369    7.3795    0.0000 C   0  0
    9.5123    6.9655    0.0000 C   0  0
    8.7878    7.3795    0.0000 C   0  0
    8.0632    6.9655    0.0000 C   0  0
    7.3387    7.3795    0.0000 C   0  0
    6.6141    6.9655    0.0000 C   0  0
    5.8896    7.3795    0.0000 C   0  0
    5.1650    6.9655    0.0000 C   0  0
   18.7664   10.0421    0.0000 C   0  0
   18.0418    9.6271    0.0000 C   0  0
   17.3173   10.0421    0.0000 C   0  0
   16.5927    9.6271    0.0000 C   0  0
   15.8682   10.0421    0.0000 C   0  0
   15.1437   10.0421    0.0000 C   0  0
   14.4191    9.6271    0.0000 C   0  0
   13.6946   10.0421    0.0000 C   0  0
   12.9700   10.0421    0.0000 C   0  0
   12.2455    9.6271    0.0000 C   0  0
   11.5209   10.0421    0.0000 C   0  0
   10.7964   10.0421    0.0000 C   0  0
   10.0718    9.6271    0.0000 C   0  0
    9.3473   10.0421    0.0000 C   0  0
    8.6227   10.0421    0.0000 C   0  0
    7.8982    9.6271    0.0000 C   0  0
    7.1736   10.0421    0.0000 C   0  0
    6.4491    9.6271    0.0000 C   0  0
    5.7245   10.0421    0.0000 C   0  0
    5.0000    9.6271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010469

> <Synonyms>
LMGL03010469

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010469

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23213

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9033    7.3795    0.0000 C   0  0
   18.1842    6.9655    0.0000 C   0  0  1  0  0  0
   17.4654    7.3795    0.0000 C   0  0
   16.7463    6.9655    0.0000 O   0  0
   16.0274    7.3795    0.0000 C   0  0
   16.0274    8.2104    0.0000 O   0  0
   17.7687    6.2466    0.0000 O   0  0
   17.0498    5.8311    0.0000 C   0  0
   17.0498    5.0000    0.0000 O   0  0
   16.3310    6.2466    0.0000 C   0  0
   15.3085    6.9655    0.0000 C   0  0
   18.9033    8.2097    0.0000 O   0  0
   19.4903    8.7968    0.0000 C   0  0
   19.4903    9.6270    0.0000 C   0  0
   20.2093    8.3816    0.0000 O   0  0
   15.6065    5.8311    0.0000 C   0  0
   14.8820    6.2466    0.0000 C   0  0
   14.1574    5.8311    0.0000 C   0  0
   13.4329    6.2466    0.0000 C   0  0
   12.7083    5.8311    0.0000 C   0  0
   11.9838    6.2466    0.0000 C   0  0
   11.2592    5.8311    0.0000 C   0  0
   10.5347    6.2466    0.0000 C   0  0
    9.8102    5.8311    0.0000 C   0  0
    9.0856    6.2466    0.0000 C   0  0
    8.3611    5.8311    0.0000 C   0  0
    7.6365    6.2466    0.0000 C   0  0
    6.9120    5.8311    0.0000 C   0  0
    6.1874    6.2466    0.0000 C   0  0
   14.5841    7.3795    0.0000 C   0  0
   13.8596    6.9655    0.0000 C   0  0
   13.1350    7.3795    0.0000 C   0  0
   12.4105    6.9655    0.0000 C   0  0
   11.6859    7.3795    0.0000 C   0  0
   10.9614    6.9655    0.0000 C   0  0
   10.2368    7.3795    0.0000 C   0  0
    9.5123    6.9655    0.0000 C   0  0
    8.7878    7.3795    0.0000 C   0  0
    8.0632    6.9655    0.0000 C   0  0
    7.3387    7.3795    0.0000 C   0  0
    6.6141    6.9655    0.0000 C   0  0
    5.8896    7.3795    0.0000 C   0  0
    5.1650    6.9655    0.0000 C   0  0
   18.7663   10.0421    0.0000 C   0  0
   18.0418    9.6271    0.0000 C   0  0
   17.3172   10.0421    0.0000 C   0  0
   16.5927    9.6271    0.0000 C   0  0
   15.8681   10.0421    0.0000 C   0  0
   15.1436   10.0421    0.0000 C   0  0
   14.4191    9.6271    0.0000 C   0  0
   13.6945   10.0421    0.0000 C   0  0
   12.9700   10.0421    0.0000 C   0  0
   12.2454    9.6271    0.0000 C   0  0
   11.5209   10.0421    0.0000 C   0  0
   10.7963   10.0421    0.0000 C   0  0
   10.0718    9.6271    0.0000 C   0  0
    9.3473   10.0421    0.0000 C   0  0
    8.6227   10.0421    0.0000 C   0  0
    7.8982    9.6271    0.0000 C   0  0
    7.1736   10.0421    0.0000 C   0  0
    6.4491   10.0421    0.0000 C   0  0
    5.7245    9.6271    0.0000 C   0  0
    5.0000   10.0421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010470

> <Synonyms>
LMGL03010470

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010470

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
23214

> <Molecular_Formula>
C57H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.2848    7.3948    0.0000 C   0  0
   19.5611    6.9781    0.0000 C   0  0  1  0  0  0
   18.8377    7.3948    0.0000 C   0  0
   18.1140    6.9781    0.0000 O   0  0
   17.3905    7.3948    0.0000 C   0  0
   17.3905    8.2310    0.0000 O   0  0
   19.1429    6.2546    0.0000 O   0  0
   18.4194    5.8364    0.0000 C   0  0
   18.4194    5.0000    0.0000 O   0  0
   17.6960    6.2546    0.0000 C   0  0
   16.6670    6.9781    0.0000 C   0  0
   20.2848    8.2303    0.0000 O   0  0
   20.8756    8.8212    0.0000 C   0  0
   20.8756    9.6567    0.0000 C   0  0
   21.5992    8.4033    0.0000 O   0  0
   16.9669    5.8364    0.0000 C   0  0
   16.2377    6.2546    0.0000 C   0  0
   15.5085    5.8364    0.0000 C   0  0
   14.7793    6.2546    0.0000 C   0  0
   14.0501    5.8364    0.0000 C   0  0
   13.3209    6.2546    0.0000 C   0  0
   12.5917    5.8364    0.0000 C   0  0
   11.8625    5.8364    0.0000 C   0  0
   11.1333    6.2546    0.0000 C   0  0
   10.4041    5.8364    0.0000 C   0  0
    9.6750    5.8364    0.0000 C   0  0
    8.9458    6.2546    0.0000 C   0  0
    8.2166    5.8364    0.0000 C   0  0
    7.4874    5.8364    0.0000 C   0  0
    6.7582    6.2546    0.0000 C   0  0
    6.0290    5.8364    0.0000 C   0  0
   15.9379    7.3948    0.0000 C   0  0
   15.2087    6.9781    0.0000 C   0  0
   14.4795    7.3948    0.0000 C   0  0
   13.7503    6.9781    0.0000 C   0  0
   13.0211    7.3948    0.0000 C   0  0
   12.2920    6.9781    0.0000 C   0  0
   11.5628    7.3948    0.0000 C   0  0
   10.8336    7.3948    0.0000 C   0  0
   10.1044    6.9781    0.0000 C   0  0
    9.3752    7.3948    0.0000 C   0  0
    8.6460    7.3948    0.0000 C   0  0
    7.9168    6.9781    0.0000 C   0  0
    7.1876    7.3948    0.0000 C   0  0
    6.4584    6.9781    0.0000 C   0  0
    5.7292    7.3948    0.0000 C   0  0
    5.0000    6.9781    0.0000 C   0  0
   20.1470   10.0745    0.0000 C   0  0
   19.4178    9.6568    0.0000 C   0  0
   18.6886   10.0745    0.0000 C   0  0
   17.9594    9.6568    0.0000 C   0  0
   17.2302   10.0745    0.0000 C   0  0
   16.5010    9.6568    0.0000 C   0  0
   15.7718   10.0745    0.0000 C   0  0
   15.0426   10.0745    0.0000 C   0  0
   14.3134    9.6568    0.0000 C   0  0
   13.5842   10.0745    0.0000 C   0  0
   12.8551   10.0745    0.0000 C   0  0
   12.1259    9.6568    0.0000 C   0  0
   11.3967   10.0745    0.0000 C   0  0
   10.6675   10.0745    0.0000 C   0  0
    9.9383    9.6568    0.0000 C   0  0
    9.2091   10.0745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010471

> <Synonyms>
LMGL03010471

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010471

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23215

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.0271    7.3544    0.0000 C   0  0
   19.3156    6.9448    0.0000 C   0  0  1  0  0  0
   18.6043    7.3544    0.0000 C   0  0
   17.8928    6.9448    0.0000 O   0  0
   17.1816    7.3544    0.0000 C   0  0
   17.1816    8.1766    0.0000 O   0  0
   18.9044    6.2335    0.0000 O   0  0
   18.1931    5.8223    0.0000 C   0  0
   18.1931    5.0000    0.0000 O   0  0
   17.4819    6.2335    0.0000 C   0  0
   16.4703    6.9448    0.0000 C   0  0
   20.0271    8.1759    0.0000 O   0  0
   20.6079    8.7567    0.0000 C   0  0
   20.6079    9.5782    0.0000 C   0  0
   21.3193    8.3459    0.0000 O   0  0
   16.7651    5.8223    0.0000 C   0  0
   16.0482    6.2335    0.0000 C   0  0
   15.3313    5.8223    0.0000 C   0  0
   14.6144    6.2335    0.0000 C   0  0
   13.8975    5.8223    0.0000 C   0  0
   13.1806    6.2335    0.0000 C   0  0
   12.4637    5.8223    0.0000 C   0  0
   11.7468    6.2335    0.0000 C   0  0
   11.0299    5.8223    0.0000 C   0  0
   10.3130    6.2335    0.0000 C   0  0
    9.5961    5.8223    0.0000 C   0  0
    8.8792    6.2335    0.0000 C   0  0
    8.1623    5.8223    0.0000 C   0  0
    7.4454    6.2335    0.0000 C   0  0
    6.7285    5.8223    0.0000 C   0  0
    6.0116    6.2335    0.0000 C   0  0
    5.2947    5.8223    0.0000 C   0  0
   15.7535    7.3544    0.0000 C   0  0
   15.0366    6.9448    0.0000 C   0  0
   14.3197    7.3544    0.0000 C   0  0
   13.6028    6.9448    0.0000 C   0  0
   12.8859    7.3544    0.0000 C   0  0
   12.1690    6.9448    0.0000 C   0  0
   11.4521    7.3544    0.0000 C   0  0
   10.7352    6.9448    0.0000 C   0  0
   10.0183    7.3544    0.0000 C   0  0
    9.3014    6.9448    0.0000 C   0  0
    8.5845    7.3544    0.0000 C   0  0
    7.8676    6.9448    0.0000 C   0  0
    7.1507    7.3544    0.0000 C   0  0
    6.4338    6.9448    0.0000 C   0  0
    5.7169    7.3544    0.0000 C   0  0
    5.0000    6.9448    0.0000 C   0  0
   19.8916    9.9889    0.0000 C   0  0
   19.1747    9.5783    0.0000 C   0  0
   18.4578    9.9889    0.0000 C   0  0
   17.7409    9.5783    0.0000 C   0  0
   17.0240    9.9889    0.0000 C   0  0
   16.3071    9.5783    0.0000 C   0  0
   15.5902    9.9889    0.0000 C   0  0
   14.8733    9.5783    0.0000 C   0  0
   14.1564    9.9889    0.0000 C   0  0
   13.4395    9.5783    0.0000 C   0  0
   12.7226    9.9889    0.0000 C   0  0
   12.0057    9.5783    0.0000 C   0  0
   11.2888    9.9889    0.0000 C   0  0
   10.5719    9.5783    0.0000 C   0  0
    9.8550    9.9889    0.0000 C   0  0
    9.1381    9.5783    0.0000 C   0  0
    8.4212    9.9889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010472

> <Synonyms>
LMGL03010472

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010472

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23216

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1530    7.3741    0.0000 C   0  0
   19.4355    6.9611    0.0000 C   0  0  1  0  0  0
   18.7183    7.3741    0.0000 C   0  0
   18.0008    6.9611    0.0000 O   0  0
   17.2837    7.3741    0.0000 C   0  0
   17.2837    8.2032    0.0000 O   0  0
   19.0209    6.2438    0.0000 O   0  0
   18.3037    5.8292    0.0000 C   0  0
   18.3037    5.0000    0.0000 O   0  0
   17.5865    6.2438    0.0000 C   0  0
   16.5664    6.9611    0.0000 C   0  0
   20.1530    8.2025    0.0000 O   0  0
   20.7386    8.7882    0.0000 C   0  0
   20.7386    9.6166    0.0000 C   0  0
   21.4560    8.3740    0.0000 O   0  0
   16.8637    5.8292    0.0000 C   0  0
   16.1408    6.2438    0.0000 C   0  0
   15.4179    5.8292    0.0000 C   0  0
   14.6950    6.2438    0.0000 C   0  0
   13.9721    5.8292    0.0000 C   0  0
   13.2491    6.2438    0.0000 C   0  0
   12.5262    5.8292    0.0000 C   0  0
   11.8033    5.8292    0.0000 C   0  0
   11.0804    6.2438    0.0000 C   0  0
   10.3575    5.8292    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    6.2438    0.0000 C   0  0
    8.1888    5.8292    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
   15.8436    7.3741    0.0000 C   0  0
   15.1207    6.9611    0.0000 C   0  0
   14.3978    7.3741    0.0000 C   0  0
   13.6749    6.9611    0.0000 C   0  0
   12.9520    7.3741    0.0000 C   0  0
   12.2290    6.9611    0.0000 C   0  0
   11.5061    7.3741    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    6.9611    0.0000 C   0  0
    9.3374    7.3741    0.0000 C   0  0
    8.6145    6.9611    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9611    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9611    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   20.0163   10.0307    0.0000 C   0  0
   19.2934    9.6167    0.0000 C   0  0
   18.5705   10.0307    0.0000 C   0  0
   17.8476    9.6167    0.0000 C   0  0
   17.1247   10.0307    0.0000 C   0  0
   16.4018    9.6167    0.0000 C   0  0
   15.6789   10.0307    0.0000 C   0  0
   14.9560    9.6167    0.0000 C   0  0
   14.2331   10.0307    0.0000 C   0  0
   13.5102    9.6167    0.0000 C   0  0
   12.7873   10.0307    0.0000 C   0  0
   12.0644    9.6167    0.0000 C   0  0
   11.3415   10.0307    0.0000 C   0  0
   10.6186    9.6167    0.0000 C   0  0
    9.8957   10.0307    0.0000 C   0  0
    9.1728    9.6167    0.0000 C   0  0
    8.4499   10.0307    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010473

> <Synonyms>
LMGL03010473

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010473

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23217

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1528    7.3741    0.0000 C   0  0
   19.4353    6.9611    0.0000 C   0  0  1  0  0  0
   18.7181    7.3741    0.0000 C   0  0
   18.0007    6.9611    0.0000 O   0  0
   17.2835    7.3741    0.0000 C   0  0
   17.2835    8.2031    0.0000 O   0  0
   19.0207    6.2438    0.0000 O   0  0
   18.3035    5.8292    0.0000 C   0  0
   18.3035    5.0000    0.0000 O   0  0
   17.5863    6.2438    0.0000 C   0  0
   16.5662    6.9611    0.0000 C   0  0
   20.1528    8.2024    0.0000 O   0  0
   20.7384    8.7882    0.0000 C   0  0
   20.7384    9.6165    0.0000 C   0  0
   21.4558    8.3739    0.0000 O   0  0
   16.8635    5.8292    0.0000 C   0  0
   16.1406    6.2438    0.0000 C   0  0
   15.4177    5.8292    0.0000 C   0  0
   14.6948    6.2438    0.0000 C   0  0
   13.9719    5.8292    0.0000 C   0  0
   13.2490    6.2438    0.0000 C   0  0
   12.5261    5.8292    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    6.2438    0.0000 C   0  0
   10.3575    5.8292    0.0000 C   0  0
    9.6346    5.8292    0.0000 C   0  0
    8.9117    6.2438    0.0000 C   0  0
    8.1888    5.8292    0.0000 C   0  0
    7.4659    6.2438    0.0000 C   0  0
    6.7430    5.8292    0.0000 C   0  0
    6.0201    6.2438    0.0000 C   0  0
   15.8434    7.3741    0.0000 C   0  0
   15.1205    6.9611    0.0000 C   0  0
   14.3976    7.3741    0.0000 C   0  0
   13.6747    6.9611    0.0000 C   0  0
   12.9518    7.3741    0.0000 C   0  0
   12.2289    6.9611    0.0000 C   0  0
   11.5061    7.3741    0.0000 C   0  0
   10.7832    7.3741    0.0000 C   0  0
   10.0603    6.9611    0.0000 C   0  0
    9.3374    7.3741    0.0000 C   0  0
    8.6145    7.3741    0.0000 C   0  0
    7.8916    6.9611    0.0000 C   0  0
    7.1687    7.3741    0.0000 C   0  0
    6.4458    6.9611    0.0000 C   0  0
    5.7229    7.3741    0.0000 C   0  0
    5.0000    6.9611    0.0000 C   0  0
   20.0161   10.0306    0.0000 C   0  0
   19.2932    9.6166    0.0000 C   0  0
   18.5703   10.0306    0.0000 C   0  0
   17.8474    9.6166    0.0000 C   0  0
   17.1245   10.0306    0.0000 C   0  0
   16.4017    9.6166    0.0000 C   0  0
   15.6788   10.0306    0.0000 C   0  0
   14.9559    9.6166    0.0000 C   0  0
   14.2330   10.0306    0.0000 C   0  0
   13.5101    9.6166    0.0000 C   0  0
   12.7872   10.0306    0.0000 C   0  0
   12.0643    9.6166    0.0000 C   0  0
   11.3414   10.0306    0.0000 C   0  0
   10.6185    9.6166    0.0000 C   0  0
    9.8956   10.0306    0.0000 C   0  0
    9.1727    9.6166    0.0000 C   0  0
    8.4498   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010474

> <Synonyms>
LMGL03010474

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010474

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23218

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.4796    7.3590    0.0000 C   0  0
   19.7667    6.9486    0.0000 C   0  0  1  0  0  0
   19.0541    7.3590    0.0000 C   0  0
   18.3412    6.9486    0.0000 O   0  0
   17.6285    7.3590    0.0000 C   0  0
   17.6285    8.1828    0.0000 O   0  0
   19.3548    6.2359    0.0000 O   0  0
   18.6421    5.8240    0.0000 C   0  0
   18.6421    5.0000    0.0000 O   0  0
   17.9294    6.2359    0.0000 C   0  0
   16.9158    6.9486    0.0000 C   0  0
   20.4796    8.1821    0.0000 O   0  0
   21.0616    8.7641    0.0000 C   0  0
   21.0616    9.5872    0.0000 C   0  0
   21.7744    8.3525    0.0000 O   0  0
   17.2112    5.8240    0.0000 C   0  0
   16.4929    6.2359    0.0000 C   0  0
   15.7746    5.8240    0.0000 C   0  0
   15.0563    6.2359    0.0000 C   0  0
   14.3380    5.8240    0.0000 C   0  0
   13.6197    6.2359    0.0000 C   0  0
   12.9014    5.8240    0.0000 C   0  0
   12.1831    6.2359    0.0000 C   0  0
   11.4648    5.8240    0.0000 C   0  0
   10.7465    6.2359    0.0000 C   0  0
   10.0282    5.8240    0.0000 C   0  0
    9.3098    6.2359    0.0000 C   0  0
    8.5915    5.8240    0.0000 C   0  0
    7.8732    6.2359    0.0000 C   0  0
    7.1549    5.8240    0.0000 C   0  0
    6.4366    6.2359    0.0000 C   0  0
    5.7183    5.8240    0.0000 C   0  0
    5.0000    6.2359    0.0000 C   0  0
   16.1976    7.3590    0.0000 C   0  0
   15.4793    6.9486    0.0000 C   0  0
   14.7610    7.3590    0.0000 C   0  0
   14.0427    6.9486    0.0000 C   0  0
   13.3244    7.3590    0.0000 C   0  0
   12.6061    6.9486    0.0000 C   0  0
   11.8878    7.3590    0.0000 C   0  0
   11.1695    7.3590    0.0000 C   0  0
   10.4512    6.9486    0.0000 C   0  0
    9.7328    7.3590    0.0000 C   0  0
    9.0145    6.9486    0.0000 C   0  0
    8.2962    7.3590    0.0000 C   0  0
    7.5779    6.9486    0.0000 C   0  0
    6.8596    7.3590    0.0000 C   0  0
    6.1413    6.9486    0.0000 C   0  0
   20.3438    9.9987    0.0000 C   0  0
   19.6255    9.5873    0.0000 C   0  0
   18.9072    9.9987    0.0000 C   0  0
   18.1889    9.5873    0.0000 C   0  0
   17.4706    9.9987    0.0000 C   0  0
   16.7523    9.5873    0.0000 C   0  0
   16.0340    9.9987    0.0000 C   0  0
   15.3157    9.5873    0.0000 C   0  0
   14.5974    9.9987    0.0000 C   0  0
   13.8791    9.5873    0.0000 C   0  0
   13.1608    9.9987    0.0000 C   0  0
   12.4425    9.5873    0.0000 C   0  0
   11.7242    9.9987    0.0000 C   0  0
   11.0058    9.5873    0.0000 C   0  0
   10.2875    9.9987    0.0000 C   0  0
    9.5692    9.5873    0.0000 C   0  0
    8.8509    9.9987    0.0000 C   0  0
    8.1326    9.5873    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010475

> <Synonyms>
LMGL03010475

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010475

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23219

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7922    7.3640    0.0000 C   0  0
   19.0778    6.9527    0.0000 C   0  0  1  0  0  0
   18.3637    7.3640    0.0000 C   0  0
   17.6493    6.9527    0.0000 O   0  0
   16.9352    7.3640    0.0000 C   0  0
   16.9352    8.1895    0.0000 O   0  0
   18.6650    6.2385    0.0000 O   0  0
   17.9508    5.8257    0.0000 C   0  0
   17.9508    5.0000    0.0000 O   0  0
   17.2367    6.2385    0.0000 C   0  0
   16.2210    6.9527    0.0000 C   0  0
   19.7922    8.1888    0.0000 O   0  0
   20.3754    8.7720    0.0000 C   0  0
   20.3754    9.5968    0.0000 C   0  0
   21.0897    8.3595    0.0000 O   0  0
   16.5170    5.8257    0.0000 C   0  0
   15.7972    6.2385    0.0000 C   0  0
   15.0774    5.8257    0.0000 C   0  0
   14.3575    6.2385    0.0000 C   0  0
   13.6377    5.8257    0.0000 C   0  0
   12.9179    6.2385    0.0000 C   0  0
   12.1981    5.8257    0.0000 C   0  0
   11.4783    6.2385    0.0000 C   0  0
   10.7585    5.8257    0.0000 C   0  0
   10.0387    6.2385    0.0000 C   0  0
    9.3189    5.8257    0.0000 C   0  0
    8.5991    6.2385    0.0000 C   0  0
    7.8792    5.8257    0.0000 C   0  0
    7.1594    6.2385    0.0000 C   0  0
    6.4396    5.8257    0.0000 C   0  0
    5.7198    6.2385    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   15.5013    7.3640    0.0000 C   0  0
   14.7814    6.9527    0.0000 C   0  0
   14.0616    7.3640    0.0000 C   0  0
   13.3418    6.9527    0.0000 C   0  0
   12.6220    7.3640    0.0000 C   0  0
   11.9022    6.9527    0.0000 C   0  0
   11.1824    7.3640    0.0000 C   0  0
   10.4626    7.3640    0.0000 C   0  0
    9.7428    6.9527    0.0000 C   0  0
    9.0229    7.3640    0.0000 C   0  0
    8.3031    7.3640    0.0000 C   0  0
    7.5833    6.9527    0.0000 C   0  0
    6.8635    7.3640    0.0000 C   0  0
    6.1437    6.9527    0.0000 C   0  0
    5.4239    7.3640    0.0000 C   0  0
   19.6562   10.0092    0.0000 C   0  0
   18.9363    9.5969    0.0000 C   0  0
   18.2165   10.0092    0.0000 C   0  0
   17.4967    9.5969    0.0000 C   0  0
   16.7769   10.0092    0.0000 C   0  0
   16.0571    9.5969    0.0000 C   0  0
   15.3373   10.0092    0.0000 C   0  0
   14.6175    9.5969    0.0000 C   0  0
   13.8977   10.0092    0.0000 C   0  0
   13.1779    9.5969    0.0000 C   0  0
   12.4580   10.0092    0.0000 C   0  0
   11.7382    9.5969    0.0000 C   0  0
   11.0184   10.0092    0.0000 C   0  0
   10.2986    9.5969    0.0000 C   0  0
    9.5788   10.0092    0.0000 C   0  0
    8.8590    9.5969    0.0000 C   0  0
    8.1392   10.0092    0.0000 C   0  0
    7.4194    9.5969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010476

> <Synonyms>
LMGL03010476

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010476

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23220

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1198    7.3689    0.0000 C   0  0
   19.4039    6.9568    0.0000 C   0  0  1  0  0  0
   18.6883    7.3689    0.0000 C   0  0
   17.9724    6.9568    0.0000 O   0  0
   17.2567    7.3689    0.0000 C   0  0
   17.2567    8.1962    0.0000 O   0  0
   18.9902    6.2411    0.0000 O   0  0
   18.2745    5.8274    0.0000 C   0  0
   18.2745    5.0000    0.0000 O   0  0
   17.5589    6.2411    0.0000 C   0  0
   16.5410    6.9568    0.0000 C   0  0
   20.1198    8.1954    0.0000 O   0  0
   20.7042    8.7799    0.0000 C   0  0
   20.7042    9.6064    0.0000 C   0  0
   21.4200    8.3666    0.0000 O   0  0
   16.8377    5.8274    0.0000 C   0  0
   16.1164    6.2411    0.0000 C   0  0
   15.3950    5.8274    0.0000 C   0  0
   14.6737    6.2411    0.0000 C   0  0
   13.9524    5.8274    0.0000 C   0  0
   13.2311    6.2411    0.0000 C   0  0
   12.5097    5.8274    0.0000 C   0  0
   11.7884    5.8274    0.0000 C   0  0
   11.0671    6.2411    0.0000 C   0  0
   10.3458    5.8274    0.0000 C   0  0
    9.6245    5.8274    0.0000 C   0  0
    8.9031    6.2411    0.0000 C   0  0
    8.1818    5.8274    0.0000 C   0  0
    7.4605    5.8274    0.0000 C   0  0
    6.7392    6.2411    0.0000 C   0  0
    6.0179    5.8274    0.0000 C   0  0
   15.8198    7.3689    0.0000 C   0  0
   15.0985    6.9568    0.0000 C   0  0
   14.3772    7.3689    0.0000 C   0  0
   13.6558    6.9568    0.0000 C   0  0
   12.9345    7.3689    0.0000 C   0  0
   12.2132    6.9568    0.0000 C   0  0
   11.4919    7.3689    0.0000 C   0  0
   10.7706    6.9568    0.0000 C   0  0
   10.0492    7.3689    0.0000 C   0  0
    9.3279    6.9568    0.0000 C   0  0
    8.6066    7.3689    0.0000 C   0  0
    7.8853    6.9568    0.0000 C   0  0
    7.1640    7.3689    0.0000 C   0  0
    6.4426    6.9568    0.0000 C   0  0
    5.7213    7.3689    0.0000 C   0  0
    5.0000    6.9568    0.0000 C   0  0
   19.9834   10.0197    0.0000 C   0  0
   19.2621    9.6065    0.0000 C   0  0
   18.5408   10.0197    0.0000 C   0  0
   17.8195    9.6065    0.0000 C   0  0
   17.0982   10.0197    0.0000 C   0  0
   16.3768    9.6065    0.0000 C   0  0
   15.6555   10.0197    0.0000 C   0  0
   14.9342    9.6065    0.0000 C   0  0
   14.2129   10.0197    0.0000 C   0  0
   13.4915    9.6065    0.0000 C   0  0
   12.7702   10.0197    0.0000 C   0  0
   12.0489    9.6065    0.0000 C   0  0
   11.3276   10.0197    0.0000 C   0  0
   10.6063    9.6065    0.0000 C   0  0
    9.8849   10.0197    0.0000 C   0  0
    9.1636    9.6065    0.0000 C   0  0
    8.4423   10.0197    0.0000 C   0  0
    7.7210    9.6065    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010477

> <Synonyms>
LMGL03010477

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010477

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23221

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.4798    7.3591    0.0000 C   0  0
   19.7668    6.9486    0.0000 C   0  0  1  0  0  0
   19.0542    7.3591    0.0000 C   0  0
   18.3413    6.9486    0.0000 O   0  0
   17.6287    7.3591    0.0000 C   0  0
   17.6287    8.1828    0.0000 O   0  0
   19.3549    6.2359    0.0000 O   0  0
   18.6422    5.8240    0.0000 C   0  0
   18.6422    5.0000    0.0000 O   0  0
   17.9296    6.2359    0.0000 C   0  0
   16.9159    6.9486    0.0000 C   0  0
   20.4798    8.1821    0.0000 O   0  0
   21.0617    8.7642    0.0000 C   0  0
   21.0617    9.5872    0.0000 C   0  0
   21.7745    8.3525    0.0000 O   0  0
   17.2113    5.8240    0.0000 C   0  0
   16.4930    6.2359    0.0000 C   0  0
   15.7747    5.8240    0.0000 C   0  0
   15.0564    6.2359    0.0000 C   0  0
   14.3381    5.8240    0.0000 C   0  0
   13.6198    6.2359    0.0000 C   0  0
   12.9015    5.8240    0.0000 C   0  0
   12.1831    6.2359    0.0000 C   0  0
   11.4648    5.8240    0.0000 C   0  0
   10.7465    6.2359    0.0000 C   0  0
   10.0282    5.8240    0.0000 C   0  0
    9.3099    6.2359    0.0000 C   0  0
    8.5916    5.8240    0.0000 C   0  0
    7.8733    6.2359    0.0000 C   0  0
    7.1549    5.8240    0.0000 C   0  0
    6.4366    6.2359    0.0000 C   0  0
    5.7183    5.8240    0.0000 C   0  0
    5.0000    6.2359    0.0000 C   0  0
   16.1977    7.3591    0.0000 C   0  0
   15.4794    6.9486    0.0000 C   0  0
   14.7611    7.3591    0.0000 C   0  0
   14.0428    6.9486    0.0000 C   0  0
   13.3245    7.3591    0.0000 C   0  0
   12.6061    6.9486    0.0000 C   0  0
   11.8878    7.3591    0.0000 C   0  0
   11.1695    6.9486    0.0000 C   0  0
   10.4512    7.3591    0.0000 C   0  0
    9.7329    6.9486    0.0000 C   0  0
    9.0146    7.3591    0.0000 C   0  0
    8.2963    6.9486    0.0000 C   0  0
    7.5779    7.3591    0.0000 C   0  0
    6.8596    6.9486    0.0000 C   0  0
    6.1413    7.3591    0.0000 C   0  0
   20.3440    9.9988    0.0000 C   0  0
   19.6257    9.5873    0.0000 C   0  0
   18.9074    9.9988    0.0000 C   0  0
   18.1890    9.5873    0.0000 C   0  0
   17.4707    9.9988    0.0000 C   0  0
   16.7524    9.5873    0.0000 C   0  0
   16.0341    9.9988    0.0000 C   0  0
   15.3158    9.5873    0.0000 C   0  0
   14.5975    9.9988    0.0000 C   0  0
   13.8792    9.9988    0.0000 C   0  0
   13.1608    9.5873    0.0000 C   0  0
   12.4425    9.9988    0.0000 C   0  0
   11.7242    9.5873    0.0000 C   0  0
   11.0059    9.9988    0.0000 C   0  0
   10.2876    9.5873    0.0000 C   0  0
    9.5693    9.9988    0.0000 C   0  0
    8.8510    9.5873    0.0000 C   0  0
    8.1326    9.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010480

> <Synonyms>
LMGL03010480

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010480

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23222

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7924    7.3640    0.0000 C   0  0
   19.0779    6.9527    0.0000 C   0  0  1  0  0  0
   18.3638    7.3640    0.0000 C   0  0
   17.6494    6.9527    0.0000 O   0  0
   16.9353    7.3640    0.0000 C   0  0
   16.9353    8.1895    0.0000 O   0  0
   18.6651    6.2385    0.0000 O   0  0
   17.9509    5.8257    0.0000 C   0  0
   17.9509    5.0000    0.0000 O   0  0
   17.2368    6.2385    0.0000 C   0  0
   16.2211    6.9527    0.0000 C   0  0
   19.7924    8.1888    0.0000 O   0  0
   20.3755    8.7720    0.0000 C   0  0
   20.3755    9.5968    0.0000 C   0  0
   21.0898    8.3596    0.0000 O   0  0
   16.5171    5.8257    0.0000 C   0  0
   15.7973    6.2385    0.0000 C   0  0
   15.0775    5.8257    0.0000 C   0  0
   14.3576    6.2385    0.0000 C   0  0
   13.6378    5.8257    0.0000 C   0  0
   12.9180    6.2385    0.0000 C   0  0
   12.1982    5.8257    0.0000 C   0  0
   11.4784    6.2385    0.0000 C   0  0
   10.7585    5.8257    0.0000 C   0  0
   10.0387    6.2385    0.0000 C   0  0
    9.3189    5.8257    0.0000 C   0  0
    8.5991    6.2385    0.0000 C   0  0
    7.8793    5.8257    0.0000 C   0  0
    7.1595    6.2385    0.0000 C   0  0
    6.4396    5.8257    0.0000 C   0  0
    5.7198    6.2385    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   15.5013    7.3640    0.0000 C   0  0
   14.7815    6.9527    0.0000 C   0  0
   14.0617    7.3640    0.0000 C   0  0
   13.3419    6.9527    0.0000 C   0  0
   12.6221    7.3640    0.0000 C   0  0
   11.9023    6.9527    0.0000 C   0  0
   11.1824    7.3640    0.0000 C   0  0
   10.4626    7.3640    0.0000 C   0  0
    9.7428    6.9527    0.0000 C   0  0
    9.0230    7.3640    0.0000 C   0  0
    8.3032    6.9527    0.0000 C   0  0
    7.5833    7.3640    0.0000 C   0  0
    6.8635    6.9527    0.0000 C   0  0
    6.1437    7.3640    0.0000 C   0  0
    5.4239    6.9527    0.0000 C   0  0
   19.6563   10.0092    0.0000 C   0  0
   18.9365    9.5969    0.0000 C   0  0
   18.2167   10.0092    0.0000 C   0  0
   17.4968    9.5969    0.0000 C   0  0
   16.7770   10.0092    0.0000 C   0  0
   16.0572    9.5969    0.0000 C   0  0
   15.3374   10.0092    0.0000 C   0  0
   14.6176    9.5969    0.0000 C   0  0
   13.8978   10.0092    0.0000 C   0  0
   13.1779   10.0092    0.0000 C   0  0
   12.4581    9.5969    0.0000 C   0  0
   11.7383   10.0092    0.0000 C   0  0
   11.0185    9.5969    0.0000 C   0  0
   10.2987   10.0092    0.0000 C   0  0
    9.5788    9.5969    0.0000 C   0  0
    8.8590   10.0092    0.0000 C   0  0
    8.1392    9.5969    0.0000 C   0  0
    7.4194   10.0092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010481

> <Synonyms>
LMGL03010481

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010481

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23223

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4903    7.3840    0.0000 C   0  0
   18.7698    6.9693    0.0000 C   0  0  1  0  0  0
   18.0496    7.3840    0.0000 C   0  0
   17.3292    6.9693    0.0000 O   0  0
   16.6090    7.3840    0.0000 C   0  0
   16.6090    8.2165    0.0000 O   0  0
   18.3535    6.2490    0.0000 O   0  0
   17.6332    5.8327    0.0000 C   0  0
   17.6332    5.0000    0.0000 O   0  0
   16.9131    6.2490    0.0000 C   0  0
   15.8887    6.9693    0.0000 C   0  0
   19.4903    8.2158    0.0000 O   0  0
   20.0784    8.8040    0.0000 C   0  0
   20.0784    9.6358    0.0000 C   0  0
   20.7988    8.3880    0.0000 O   0  0
   16.1873    5.8327    0.0000 C   0  0
   15.4613    6.2490    0.0000 C   0  0
   14.7354    5.8327    0.0000 C   0  0
   14.0095    6.2490    0.0000 C   0  0
   13.2836    5.8327    0.0000 C   0  0
   12.5576    6.2490    0.0000 C   0  0
   11.8317    5.8327    0.0000 C   0  0
   11.1058    5.8327    0.0000 C   0  0
   10.3799    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9280    5.8327    0.0000 C   0  0
    8.2021    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    5.8327    0.0000 C   0  0
    6.0244    6.2490    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   15.1629    7.3840    0.0000 C   0  0
   14.4370    6.9693    0.0000 C   0  0
   13.7111    7.3840    0.0000 C   0  0
   12.9851    6.9693    0.0000 C   0  0
   12.2592    7.3840    0.0000 C   0  0
   11.5333    6.9693    0.0000 C   0  0
   10.8074    7.3840    0.0000 C   0  0
   10.0814    7.3840    0.0000 C   0  0
    9.3555    6.9693    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9037    7.3840    0.0000 C   0  0
    7.1778    6.9693    0.0000 C   0  0
    6.4518    7.3840    0.0000 C   0  0
    5.7259    6.9693    0.0000 C   0  0
    5.0000    7.3840    0.0000 C   0  0
   19.3531   10.0517    0.0000 C   0  0
   18.6272    9.6359    0.0000 C   0  0
   17.9012   10.0517    0.0000 C   0  0
   17.1753    9.6359    0.0000 C   0  0
   16.4494   10.0517    0.0000 C   0  0
   15.7235    9.6359    0.0000 C   0  0
   14.9975   10.0517    0.0000 C   0  0
   14.2716    9.6359    0.0000 C   0  0
   13.5457   10.0517    0.0000 C   0  0
   12.8198   10.0517    0.0000 C   0  0
   12.0939    9.6359    0.0000 C   0  0
   11.3679   10.0517    0.0000 C   0  0
   10.6420    9.6359    0.0000 C   0  0
    9.9161   10.0517    0.0000 C   0  0
    9.1902    9.6359    0.0000 C   0  0
    8.4643   10.0517    0.0000 C   0  0
    7.7383    9.6359    0.0000 C   0  0
    7.0124   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010482

> <Synonyms>
LMGL03010482

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010482

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23224

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5440    7.3688    0.0000 C   0  0
   19.8281    6.9567    0.0000 C   0  0  1  0  0  0
   19.1125    7.3688    0.0000 C   0  0
   18.3966    6.9567    0.0000 O   0  0
   17.6810    7.3688    0.0000 C   0  0
   17.6810    8.1960    0.0000 O   0  0
   19.4145    6.2410    0.0000 O   0  0
   18.6988    5.8274    0.0000 C   0  0
   18.6988    5.0000    0.0000 O   0  0
   17.9832    6.2410    0.0000 C   0  0
   16.9654    6.9567    0.0000 C   0  0
   20.5440    8.1953    0.0000 O   0  0
   21.1283    8.7798    0.0000 C   0  0
   21.1283    9.6063    0.0000 C   0  0
   21.8441    8.3664    0.0000 O   0  0
   17.2620    5.8274    0.0000 C   0  0
   16.5407    6.2410    0.0000 C   0  0
   15.8194    5.8274    0.0000 C   0  0
   15.0981    6.2410    0.0000 C   0  0
   14.3768    5.8274    0.0000 C   0  0
   13.6555    6.2410    0.0000 C   0  0
   12.9342    5.8274    0.0000 C   0  0
   12.2129    6.2410    0.0000 C   0  0
   11.4916    5.8274    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    6.2410    0.0000 C   0  0
    7.8852    5.8274    0.0000 C   0  0
    7.1639    6.2410    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   16.2442    7.3688    0.0000 C   0  0
   15.5229    6.9567    0.0000 C   0  0
   14.8016    7.3688    0.0000 C   0  0
   14.0803    6.9567    0.0000 C   0  0
   13.3590    7.3688    0.0000 C   0  0
   12.6377    6.9567    0.0000 C   0  0
   11.9164    7.3688    0.0000 C   0  0
   11.1951    6.9567    0.0000 C   0  0
   10.4738    7.3688    0.0000 C   0  0
    9.7525    6.9567    0.0000 C   0  0
    9.0312    7.3688    0.0000 C   0  0
    8.3099    6.9567    0.0000 C   0  0
    7.5886    7.3688    0.0000 C   0  0
    6.8673    6.9567    0.0000 C   0  0
   20.4076   10.0195    0.0000 C   0  0
   19.6863    9.6064    0.0000 C   0  0
   18.9651   10.0195    0.0000 C   0  0
   18.2438    9.6064    0.0000 C   0  0
   17.5225   10.0195    0.0000 C   0  0
   16.8012    9.6064    0.0000 C   0  0
   16.0799   10.0195    0.0000 C   0  0
   15.3586    9.6064    0.0000 C   0  0
   14.6373   10.0195    0.0000 C   0  0
   13.9160   10.0195    0.0000 C   0  0
   13.1947    9.6064    0.0000 C   0  0
   12.4734   10.0195    0.0000 C   0  0
   11.7521   10.0195    0.0000 C   0  0
   11.0308    9.6064    0.0000 C   0  0
   10.3095   10.0195    0.0000 C   0  0
    9.5882    9.6064    0.0000 C   0  0
    8.8669   10.0195    0.0000 C   0  0
    8.1456    9.6064    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010485

> <Synonyms>
LMGL03010485

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010485

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23225

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5438    7.3688    0.0000 C   0  0
   19.8279    6.9567    0.0000 C   0  0  1  0  0  0
   19.1123    7.3688    0.0000 C   0  0
   18.3964    6.9567    0.0000 O   0  0
   17.6809    7.3688    0.0000 C   0  0
   17.6809    8.1960    0.0000 O   0  0
   19.4143    6.2410    0.0000 O   0  0
   18.6986    5.8274    0.0000 C   0  0
   18.6986    5.0000    0.0000 O   0  0
   17.9830    6.2410    0.0000 C   0  0
   16.9652    6.9567    0.0000 C   0  0
   20.5438    8.1953    0.0000 O   0  0
   21.1281    8.7797    0.0000 C   0  0
   21.1281    9.6062    0.0000 C   0  0
   21.8439    8.3664    0.0000 O   0  0
   17.2618    5.8274    0.0000 C   0  0
   16.5405    6.2410    0.0000 C   0  0
   15.8193    5.8274    0.0000 C   0  0
   15.0980    6.2410    0.0000 C   0  0
   14.3767    5.8274    0.0000 C   0  0
   13.6554    6.2410    0.0000 C   0  0
   12.9341    5.8274    0.0000 C   0  0
   12.2128    6.2410    0.0000 C   0  0
   11.4916    5.8274    0.0000 C   0  0
   10.7703    6.2410    0.0000 C   0  0
   10.0490    5.8274    0.0000 C   0  0
    9.3277    6.2410    0.0000 C   0  0
    8.6064    5.8274    0.0000 C   0  0
    7.8851    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   16.2440    7.3688    0.0000 C   0  0
   15.5227    6.9567    0.0000 C   0  0
   14.8014    7.3688    0.0000 C   0  0
   14.0802    6.9567    0.0000 C   0  0
   13.3589    7.3688    0.0000 C   0  0
   12.6376    6.9567    0.0000 C   0  0
   11.9163    7.3688    0.0000 C   0  0
   11.1950    7.3688    0.0000 C   0  0
   10.4737    6.9567    0.0000 C   0  0
    9.7525    7.3688    0.0000 C   0  0
    9.0312    6.9567    0.0000 C   0  0
    8.3099    7.3688    0.0000 C   0  0
    7.5886    6.9567    0.0000 C   0  0
    6.8673    7.3688    0.0000 C   0  0
   20.4074   10.0194    0.0000 C   0  0
   19.6861    9.6063    0.0000 C   0  0
   18.9649   10.0194    0.0000 C   0  0
   18.2436    9.6063    0.0000 C   0  0
   17.5223   10.0194    0.0000 C   0  0
   16.8010    9.6063    0.0000 C   0  0
   16.0797   10.0194    0.0000 C   0  0
   15.3584    9.6063    0.0000 C   0  0
   14.6372   10.0194    0.0000 C   0  0
   13.9159   10.0194    0.0000 C   0  0
   13.1946    9.6063    0.0000 C   0  0
   12.4733   10.0194    0.0000 C   0  0
   11.7520   10.0194    0.0000 C   0  0
   11.0307    9.6063    0.0000 C   0  0
   10.3095   10.0194    0.0000 C   0  0
    9.5882    9.6063    0.0000 C   0  0
    8.8669   10.0194    0.0000 C   0  0
    8.1456    9.6063    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010486

> <Synonyms>
LMGL03010486

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010486

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23226

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7925    7.3640    0.0000 C   0  0
   19.0781    6.9527    0.0000 C   0  0  1  0  0  0
   18.3639    7.3640    0.0000 C   0  0
   17.6495    6.9527    0.0000 O   0  0
   16.9354    7.3640    0.0000 C   0  0
   16.9354    8.1895    0.0000 O   0  0
   18.6653    6.2385    0.0000 O   0  0
   17.9510    5.8257    0.0000 C   0  0
   17.9510    5.0000    0.0000 O   0  0
   17.2369    6.2385    0.0000 C   0  0
   16.2212    6.9527    0.0000 C   0  0
   19.7925    8.1888    0.0000 O   0  0
   20.3757    8.7721    0.0000 C   0  0
   20.3757    9.5969    0.0000 C   0  0
   21.0900    8.3596    0.0000 O   0  0
   16.5172    5.8257    0.0000 C   0  0
   15.7974    6.2385    0.0000 C   0  0
   15.0775    5.8257    0.0000 C   0  0
   14.3577    6.2385    0.0000 C   0  0
   13.6379    5.8257    0.0000 C   0  0
   12.9181    6.2385    0.0000 C   0  0
   12.1982    5.8257    0.0000 C   0  0
   11.4784    6.2385    0.0000 C   0  0
   10.7586    5.8257    0.0000 C   0  0
   10.0388    6.2385    0.0000 C   0  0
    9.3189    5.8257    0.0000 C   0  0
    8.5991    6.2385    0.0000 C   0  0
    7.8793    5.8257    0.0000 C   0  0
    7.1595    6.2385    0.0000 C   0  0
    6.4397    5.8257    0.0000 C   0  0
    5.7198    6.2385    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   15.5014    7.3640    0.0000 C   0  0
   14.7816    6.9527    0.0000 C   0  0
   14.0618    7.3640    0.0000 C   0  0
   13.3420    6.9527    0.0000 C   0  0
   12.6221    7.3640    0.0000 C   0  0
   11.9023    6.9527    0.0000 C   0  0
   11.1825    7.3640    0.0000 C   0  0
   10.4627    6.9527    0.0000 C   0  0
    9.7428    7.3640    0.0000 C   0  0
    9.0230    6.9527    0.0000 C   0  0
    8.3032    7.3640    0.0000 C   0  0
    7.5834    6.9527    0.0000 C   0  0
    6.8635    7.3640    0.0000 C   0  0
    6.1437    6.9527    0.0000 C   0  0
    5.4239    7.3640    0.0000 C   0  0
   19.6564   10.0093    0.0000 C   0  0
   18.9366    9.5970    0.0000 C   0  0
   18.2168   10.0093    0.0000 C   0  0
   17.4970    9.5970    0.0000 C   0  0
   16.7771   10.0093    0.0000 C   0  0
   16.0573    9.5970    0.0000 C   0  0
   15.3375   10.0093    0.0000 C   0  0
   14.6177    9.5970    0.0000 C   0  0
   13.8978   10.0093    0.0000 C   0  0
   13.1780   10.0093    0.0000 C   0  0
   12.4582    9.5970    0.0000 C   0  0
   11.7384   10.0093    0.0000 C   0  0
   11.0185   10.0093    0.0000 C   0  0
   10.2987    9.5970    0.0000 C   0  0
    9.5789   10.0093    0.0000 C   0  0
    8.8591    9.5970    0.0000 C   0  0
    8.1392   10.0093    0.0000 C   0  0
    7.4194    9.5970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010487

> <Synonyms>
LMGL03010487

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010487

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23227

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4904    7.3841    0.0000 C   0  0
   18.7699    6.9693    0.0000 C   0  0  1  0  0  0
   18.0498    7.3841    0.0000 C   0  0
   17.3293    6.9693    0.0000 O   0  0
   16.6091    7.3841    0.0000 C   0  0
   16.6091    8.2166    0.0000 O   0  0
   18.3536    6.2490    0.0000 O   0  0
   17.6334    5.8327    0.0000 C   0  0
   17.6334    5.0000    0.0000 O   0  0
   16.9132    6.2490    0.0000 C   0  0
   15.8888    6.9693    0.0000 C   0  0
   19.4904    8.2159    0.0000 O   0  0
   20.0785    8.8041    0.0000 C   0  0
   20.0785    9.6359    0.0000 C   0  0
   20.7989    8.3881    0.0000 O   0  0
   16.1874    5.8327    0.0000 C   0  0
   15.4614    6.2490    0.0000 C   0  0
   14.7355    5.8327    0.0000 C   0  0
   14.0096    6.2490    0.0000 C   0  0
   13.2836    5.8327    0.0000 C   0  0
   12.5577    6.2490    0.0000 C   0  0
   11.8318    5.8327    0.0000 C   0  0
   11.1059    5.8327    0.0000 C   0  0
   10.3799    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9281    5.8327    0.0000 C   0  0
    8.2021    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    5.8327    0.0000 C   0  0
    6.0244    6.2490    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   15.1630    7.3841    0.0000 C   0  0
   14.4371    6.9693    0.0000 C   0  0
   13.7111    7.3841    0.0000 C   0  0
   12.9852    6.9693    0.0000 C   0  0
   12.2593    7.3841    0.0000 C   0  0
   11.5334    6.9693    0.0000 C   0  0
   10.8074    7.3841    0.0000 C   0  0
   10.0815    7.3841    0.0000 C   0  0
    9.3556    6.9693    0.0000 C   0  0
    8.6296    7.3841    0.0000 C   0  0
    7.9037    6.9693    0.0000 C   0  0
    7.1778    7.3841    0.0000 C   0  0
    6.4519    6.9693    0.0000 C   0  0
    5.7259    7.3841    0.0000 C   0  0
    5.0000    6.9693    0.0000 C   0  0
   19.3532   10.0518    0.0000 C   0  0
   18.6273    9.6360    0.0000 C   0  0
   17.9014   10.0518    0.0000 C   0  0
   17.1754    9.6360    0.0000 C   0  0
   16.4495   10.0518    0.0000 C   0  0
   15.7236    9.6360    0.0000 C   0  0
   14.9976   10.0518    0.0000 C   0  0
   14.2717    9.6360    0.0000 C   0  0
   13.5458   10.0518    0.0000 C   0  0
   12.8199   10.0518    0.0000 C   0  0
   12.0939    9.6360    0.0000 C   0  0
   11.3680   10.0518    0.0000 C   0  0
   10.6421   10.0518    0.0000 C   0  0
    9.9161    9.6360    0.0000 C   0  0
    9.1902   10.0518    0.0000 C   0  0
    8.4643    9.6360    0.0000 C   0  0
    7.7384   10.0518    0.0000 C   0  0
    7.0124    9.6360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010488

> <Synonyms>
LMGL03010488

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010488

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23228

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4902    7.3840    0.0000 C   0  0
   18.7697    6.9693    0.0000 C   0  0  1  0  0  0
   18.0496    7.3840    0.0000 C   0  0
   17.3291    6.9693    0.0000 O   0  0
   16.6089    7.3840    0.0000 C   0  0
   16.6089    8.2165    0.0000 O   0  0
   18.3535    6.2490    0.0000 O   0  0
   17.6332    5.8327    0.0000 C   0  0
   17.6332    5.0000    0.0000 O   0  0
   16.9130    6.2490    0.0000 C   0  0
   15.8887    6.9693    0.0000 C   0  0
   19.4902    8.2158    0.0000 O   0  0
   20.0783    8.8040    0.0000 C   0  0
   20.0783    9.6358    0.0000 C   0  0
   20.7987    8.3880    0.0000 O   0  0
   16.1872    5.8327    0.0000 C   0  0
   15.4613    6.2490    0.0000 C   0  0
   14.7354    5.8327    0.0000 C   0  0
   14.0094    6.2490    0.0000 C   0  0
   13.2835    5.8327    0.0000 C   0  0
   12.5576    6.2490    0.0000 C   0  0
   11.8317    5.8327    0.0000 C   0  0
   11.1058    5.8327    0.0000 C   0  0
   10.3799    6.2490    0.0000 C   0  0
    9.6539    5.8327    0.0000 C   0  0
    8.9280    5.8327    0.0000 C   0  0
    8.2021    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    6.2490    0.0000 C   0  0
    6.0244    5.8327    0.0000 C   0  0
    5.2984    6.2490    0.0000 C   0  0
   15.1628    7.3840    0.0000 C   0  0
   14.4369    6.9693    0.0000 C   0  0
   13.7110    7.3840    0.0000 C   0  0
   12.9851    6.9693    0.0000 C   0  0
   12.2592    7.3840    0.0000 C   0  0
   11.5333    6.9693    0.0000 C   0  0
   10.8073    7.3840    0.0000 C   0  0
   10.0814    7.3840    0.0000 C   0  0
    9.3555    6.9693    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9037    7.3840    0.0000 C   0  0
    7.1778    6.9693    0.0000 C   0  0
    6.4518    7.3840    0.0000 C   0  0
    5.7259    6.9693    0.0000 C   0  0
    5.0000    7.3840    0.0000 C   0  0
   19.3530   10.0517    0.0000 C   0  0
   18.6271    9.6359    0.0000 C   0  0
   17.9012   10.0517    0.0000 C   0  0
   17.1753    9.6359    0.0000 C   0  0
   16.4493   10.0517    0.0000 C   0  0
   15.7234    9.6359    0.0000 C   0  0
   14.9975   10.0517    0.0000 C   0  0
   14.2716    9.6359    0.0000 C   0  0
   13.5457   10.0517    0.0000 C   0  0
   12.8197   10.0517    0.0000 C   0  0
   12.0938    9.6359    0.0000 C   0  0
   11.3679   10.0517    0.0000 C   0  0
   10.6420   10.0517    0.0000 C   0  0
    9.9161    9.6359    0.0000 C   0  0
    9.1902   10.0517    0.0000 C   0  0
    8.4642    9.6359    0.0000 C   0  0
    7.7383   10.0517    0.0000 C   0  0
    7.0124    9.6359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010489

> <Synonyms>
LMGL03010489

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010489

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23229

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1196    7.3689    0.0000 C   0  0
   19.4037    6.9568    0.0000 C   0  0  1  0  0  0
   18.6881    7.3689    0.0000 C   0  0
   17.9722    6.9568    0.0000 O   0  0
   17.2566    7.3689    0.0000 C   0  0
   17.2566    8.1961    0.0000 O   0  0
   18.9901    6.2411    0.0000 O   0  0
   18.2744    5.8274    0.0000 C   0  0
   18.2744    5.0000    0.0000 O   0  0
   17.5588    6.2411    0.0000 C   0  0
   16.5409    6.9568    0.0000 C   0  0
   20.1196    8.1954    0.0000 O   0  0
   20.7040    8.7799    0.0000 C   0  0
   20.7040    9.6064    0.0000 C   0  0
   21.4198    8.3665    0.0000 O   0  0
   16.8376    5.8274    0.0000 C   0  0
   16.1162    6.2411    0.0000 C   0  0
   15.3949    5.8274    0.0000 C   0  0
   14.6736    6.2411    0.0000 C   0  0
   13.9523    5.8274    0.0000 C   0  0
   13.2310    6.2411    0.0000 C   0  0
   12.5097    5.8274    0.0000 C   0  0
   11.7884    5.8274    0.0000 C   0  0
   11.0671    6.2411    0.0000 C   0  0
   10.3457    5.8274    0.0000 C   0  0
    9.6244    6.2411    0.0000 C   0  0
    8.9031    5.8274    0.0000 C   0  0
    8.1818    6.2411    0.0000 C   0  0
    7.4605    5.8274    0.0000 C   0  0
    6.7392    6.2411    0.0000 C   0  0
    6.0179    5.8274    0.0000 C   0  0
   15.8197    7.3689    0.0000 C   0  0
   15.0984    6.9568    0.0000 C   0  0
   14.3771    7.3689    0.0000 C   0  0
   13.6558    6.9568    0.0000 C   0  0
   12.9345    7.3689    0.0000 C   0  0
   12.2131    6.9568    0.0000 C   0  0
   11.4918    7.3689    0.0000 C   0  0
   10.7705    6.9568    0.0000 C   0  0
   10.0492    7.3689    0.0000 C   0  0
    9.3279    6.9568    0.0000 C   0  0
    8.6066    7.3689    0.0000 C   0  0
    7.8853    6.9568    0.0000 C   0  0
    7.1639    7.3689    0.0000 C   0  0
    6.4426    6.9568    0.0000 C   0  0
    5.7213    7.3689    0.0000 C   0  0
    5.0000    6.9568    0.0000 C   0  0
   19.9833   10.0196    0.0000 C   0  0
   19.2620    9.6065    0.0000 C   0  0
   18.5407   10.0196    0.0000 C   0  0
   17.8194    9.6065    0.0000 C   0  0
   17.0980   10.0196    0.0000 C   0  0
   16.3767    9.6065    0.0000 C   0  0
   15.6554   10.0196    0.0000 C   0  0
   14.9341    9.6065    0.0000 C   0  0
   14.2128   10.0196    0.0000 C   0  0
   13.4915   10.0196    0.0000 C   0  0
   12.7702    9.6065    0.0000 C   0  0
   12.0488   10.0196    0.0000 C   0  0
   11.3275   10.0196    0.0000 C   0  0
   10.6062    9.6065    0.0000 C   0  0
    9.8849   10.0196    0.0000 C   0  0
    9.1636    9.6065    0.0000 C   0  0
    8.4423   10.0196    0.0000 C   0  0
    7.7210    9.6065    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010490

> <Synonyms>
LMGL03010490

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010490

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23230

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5439    7.3688    0.0000 C   0  0
   19.8280    6.9567    0.0000 C   0  0  1  0  0  0
   19.1124    7.3688    0.0000 C   0  0
   18.3966    6.9567    0.0000 O   0  0
   17.6810    7.3688    0.0000 C   0  0
   17.6810    8.1960    0.0000 O   0  0
   19.4144    6.2410    0.0000 O   0  0
   18.6987    5.8274    0.0000 C   0  0
   18.6987    5.0000    0.0000 O   0  0
   17.9831    6.2410    0.0000 C   0  0
   16.9653    6.9567    0.0000 C   0  0
   20.5439    8.1953    0.0000 O   0  0
   21.1283    8.7798    0.0000 C   0  0
   21.1283    9.6062    0.0000 C   0  0
   21.8440    8.3664    0.0000 O   0  0
   17.2619    5.8274    0.0000 C   0  0
   16.5406    6.2410    0.0000 C   0  0
   15.8194    5.8274    0.0000 C   0  0
   15.0981    6.2410    0.0000 C   0  0
   14.3768    5.8274    0.0000 C   0  0
   13.6555    6.2410    0.0000 C   0  0
   12.9342    5.8274    0.0000 C   0  0
   12.2129    6.2410    0.0000 C   0  0
   11.4916    5.8274    0.0000 C   0  0
   10.7703    6.2410    0.0000 C   0  0
   10.0490    5.8274    0.0000 C   0  0
    9.3277    6.2410    0.0000 C   0  0
    8.6065    5.8274    0.0000 C   0  0
    7.8852    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   16.2441    7.3688    0.0000 C   0  0
   15.5228    6.9567    0.0000 C   0  0
   14.8015    7.3688    0.0000 C   0  0
   14.0802    6.9567    0.0000 C   0  0
   13.3590    7.3688    0.0000 C   0  0
   12.6377    6.9567    0.0000 C   0  0
   11.9164    7.3688    0.0000 C   0  0
   11.1951    6.9567    0.0000 C   0  0
   10.4738    7.3688    0.0000 C   0  0
    9.7525    6.9567    0.0000 C   0  0
    9.0312    7.3688    0.0000 C   0  0
    8.3099    6.9567    0.0000 C   0  0
    7.5886    7.3688    0.0000 C   0  0
    6.8673    6.9567    0.0000 C   0  0
   20.4076   10.0195    0.0000 C   0  0
   19.6863    9.6063    0.0000 C   0  0
   18.9650   10.0195    0.0000 C   0  0
   18.2437    9.6063    0.0000 C   0  0
   17.5224   10.0195    0.0000 C   0  0
   16.8011    9.6063    0.0000 C   0  0
   16.0798    9.6063    0.0000 C   0  0
   15.3585   10.0195    0.0000 C   0  0
   14.6372    9.6063    0.0000 C   0  0
   13.9160    9.6063    0.0000 C   0  0
   13.1947   10.0195    0.0000 C   0  0
   12.4734    9.6063    0.0000 C   0  0
   11.7521    9.6063    0.0000 C   0  0
   11.0308   10.0195    0.0000 C   0  0
   10.3095    9.6063    0.0000 C   0  0
    9.5882   10.0195    0.0000 C   0  0
    8.8669    9.6063    0.0000 C   0  0
    8.1456   10.0195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010491

> <Synonyms>
LMGL03010491

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010491

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23231

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.8552    7.3741    0.0000 C   0  0
   19.1378    6.9610    0.0000 C   0  0  1  0  0  0
   18.4206    7.3741    0.0000 C   0  0
   17.7032    6.9610    0.0000 O   0  0
   16.9860    7.3741    0.0000 C   0  0
   16.9860    8.2031    0.0000 O   0  0
   18.7232    6.2438    0.0000 O   0  0
   18.0060    5.8292    0.0000 C   0  0
   18.0060    5.0000    0.0000 O   0  0
   17.2888    6.2438    0.0000 C   0  0
   16.2688    6.9610    0.0000 C   0  0
   19.8552    8.2023    0.0000 O   0  0
   20.4409    8.7881    0.0000 C   0  0
   20.4409    9.6164    0.0000 C   0  0
   21.1582    8.3738    0.0000 O   0  0
   16.5660    5.8292    0.0000 C   0  0
   15.8432    6.2438    0.0000 C   0  0
   15.1203    5.8292    0.0000 C   0  0
   14.3974    6.2438    0.0000 C   0  0
   13.6745    5.8292    0.0000 C   0  0
   12.9517    6.2438    0.0000 C   0  0
   12.2288    5.8292    0.0000 C   0  0
   11.5059    6.2438    0.0000 C   0  0
   10.7830    5.8292    0.0000 C   0  0
   10.0601    6.2438    0.0000 C   0  0
    9.3373    5.8292    0.0000 C   0  0
    8.6144    6.2438    0.0000 C   0  0
    7.8915    5.8292    0.0000 C   0  0
    7.1686    6.2438    0.0000 C   0  0
    6.4458    5.8292    0.0000 C   0  0
    5.7229    6.2438    0.0000 C   0  0
    5.0000    5.8292    0.0000 C   0  0
   15.5460    7.3741    0.0000 C   0  0
   14.8231    6.9610    0.0000 C   0  0
   14.1002    7.3741    0.0000 C   0  0
   13.3773    6.9610    0.0000 C   0  0
   12.6545    7.3741    0.0000 C   0  0
   11.9316    6.9610    0.0000 C   0  0
   11.2087    7.3741    0.0000 C   0  0
   10.4858    7.3741    0.0000 C   0  0
    9.7630    6.9610    0.0000 C   0  0
    9.0401    7.3741    0.0000 C   0  0
    8.3172    6.9610    0.0000 C   0  0
    7.5943    7.3741    0.0000 C   0  0
    6.8714    6.9610    0.0000 C   0  0
    6.1486    7.3741    0.0000 C   0  0
   19.7186   10.0305    0.0000 C   0  0
   18.9957    9.6165    0.0000 C   0  0
   18.2728   10.0305    0.0000 C   0  0
   17.5500    9.6165    0.0000 C   0  0
   16.8271   10.0305    0.0000 C   0  0
   16.1042    9.6165    0.0000 C   0  0
   15.3813    9.6165    0.0000 C   0  0
   14.6584   10.0305    0.0000 C   0  0
   13.9356    9.6165    0.0000 C   0  0
   13.2127    9.6165    0.0000 C   0  0
   12.4898   10.0305    0.0000 C   0  0
   11.7669    9.6165    0.0000 C   0  0
   11.0441    9.6165    0.0000 C   0  0
   10.3212   10.0305    0.0000 C   0  0
    9.5983    9.6165    0.0000 C   0  0
    8.8754   10.0305    0.0000 C   0  0
    8.1525    9.6165    0.0000 C   0  0
    7.4297   10.0305    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010492

> <Synonyms>
LMGL03010492

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010492

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23232

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4906    7.3841    0.0000 C   0  0
   18.7701    6.9693    0.0000 C   0  0  1  0  0  0
   18.0499    7.3841    0.0000 C   0  0
   17.3294    6.9693    0.0000 O   0  0
   16.6092    7.3841    0.0000 C   0  0
   16.6092    8.2166    0.0000 O   0  0
   18.3538    6.2490    0.0000 O   0  0
   17.6335    5.8327    0.0000 C   0  0
   17.6335    5.0000    0.0000 O   0  0
   16.9133    6.2490    0.0000 C   0  0
   15.8889    6.9693    0.0000 C   0  0
   19.4906    8.2159    0.0000 O   0  0
   20.0787    8.8041    0.0000 C   0  0
   20.0787    9.6359    0.0000 C   0  0
   20.7991    8.3881    0.0000 O   0  0
   16.1875    5.8327    0.0000 C   0  0
   15.4615    6.2490    0.0000 C   0  0
   14.7356    5.8327    0.0000 C   0  0
   14.0097    6.2490    0.0000 C   0  0
   13.2837    5.8327    0.0000 C   0  0
   12.5578    6.2490    0.0000 C   0  0
   11.8319    5.8327    0.0000 C   0  0
   11.1059    5.8327    0.0000 C   0  0
   10.3800    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9281    5.8327    0.0000 C   0  0
    8.2022    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    5.8327    0.0000 C   0  0
    6.0244    6.2490    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   15.1631    7.3841    0.0000 C   0  0
   14.4372    6.9693    0.0000 C   0  0
   13.7112    7.3841    0.0000 C   0  0
   12.9853    6.9693    0.0000 C   0  0
   12.2593    7.3841    0.0000 C   0  0
   11.5334    6.9693    0.0000 C   0  0
   10.8075    7.3841    0.0000 C   0  0
   10.0815    6.9693    0.0000 C   0  0
    9.3556    7.3841    0.0000 C   0  0
    8.6297    6.9693    0.0000 C   0  0
    7.9037    7.3841    0.0000 C   0  0
    7.1778    6.9693    0.0000 C   0  0
    6.4519    7.3841    0.0000 C   0  0
    5.7259    6.9693    0.0000 C   0  0
    5.0000    7.3841    0.0000 C   0  0
   19.3533   10.0518    0.0000 C   0  0
   18.6274    9.6360    0.0000 C   0  0
   17.9015   10.0518    0.0000 C   0  0
   17.1755    9.6360    0.0000 C   0  0
   16.4496   10.0518    0.0000 C   0  0
   15.7237    9.6360    0.0000 C   0  0
   14.9977    9.6360    0.0000 C   0  0
   14.2718   10.0518    0.0000 C   0  0
   13.5459    9.6360    0.0000 C   0  0
   12.8199    9.6360    0.0000 C   0  0
   12.0940   10.0518    0.0000 C   0  0
   11.3681    9.6360    0.0000 C   0  0
   10.6421    9.6360    0.0000 C   0  0
    9.9162   10.0518    0.0000 C   0  0
    9.1903    9.6360    0.0000 C   0  0
    8.4643   10.0518    0.0000 C   0  0
    7.7384    9.6360    0.0000 C   0  0
    7.0125   10.0518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010493

> <Synonyms>
LMGL03010493

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010493

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23233

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4904    7.3841    0.0000 C   0  0
   18.7699    6.9693    0.0000 C   0  0  1  0  0  0
   18.0497    7.3841    0.0000 C   0  0
   17.3292    6.9693    0.0000 O   0  0
   16.6090    7.3841    0.0000 C   0  0
   16.6090    8.2166    0.0000 O   0  0
   18.3536    6.2490    0.0000 O   0  0
   17.6333    5.8327    0.0000 C   0  0
   17.6333    5.0000    0.0000 O   0  0
   16.9131    6.2490    0.0000 C   0  0
   15.8888    6.9693    0.0000 C   0  0
   19.4904    8.2158    0.0000 O   0  0
   20.0785    8.8040    0.0000 C   0  0
   20.0785    9.6358    0.0000 C   0  0
   20.7988    8.3881    0.0000 O   0  0
   16.1873    5.8327    0.0000 C   0  0
   15.4614    6.2490    0.0000 C   0  0
   14.7355    5.8327    0.0000 C   0  0
   14.0095    6.2490    0.0000 C   0  0
   13.2836    5.8327    0.0000 C   0  0
   12.5577    6.2490    0.0000 C   0  0
   11.8318    5.8327    0.0000 C   0  0
   11.1058    5.8327    0.0000 C   0  0
   10.3799    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9281    5.8327    0.0000 C   0  0
    8.2021    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    6.2490    0.0000 C   0  0
    6.0244    5.8327    0.0000 C   0  0
    5.2984    6.2490    0.0000 C   0  0
   15.1629    7.3841    0.0000 C   0  0
   14.4370    6.9693    0.0000 C   0  0
   13.7111    7.3841    0.0000 C   0  0
   12.9852    6.9693    0.0000 C   0  0
   12.2592    7.3841    0.0000 C   0  0
   11.5333    6.9693    0.0000 C   0  0
   10.8074    7.3841    0.0000 C   0  0
   10.0815    7.3841    0.0000 C   0  0
    9.3555    6.9693    0.0000 C   0  0
    8.6296    7.3841    0.0000 C   0  0
    7.9037    6.9693    0.0000 C   0  0
    7.1778    7.3841    0.0000 C   0  0
    6.4518    6.9693    0.0000 C   0  0
    5.7259    7.3841    0.0000 C   0  0
    5.0000    6.9693    0.0000 C   0  0
   19.3531   10.0517    0.0000 C   0  0
   18.6272    9.6359    0.0000 C   0  0
   17.9013   10.0517    0.0000 C   0  0
   17.1754    9.6359    0.0000 C   0  0
   16.4494   10.0517    0.0000 C   0  0
   15.7235    9.6359    0.0000 C   0  0
   14.9976    9.6359    0.0000 C   0  0
   14.2717   10.0517    0.0000 C   0  0
   13.5457    9.6359    0.0000 C   0  0
   12.8198    9.6359    0.0000 C   0  0
   12.0939   10.0517    0.0000 C   0  0
   11.3680    9.6359    0.0000 C   0  0
   10.6420    9.6359    0.0000 C   0  0
    9.9161   10.0517    0.0000 C   0  0
    9.1902    9.6359    0.0000 C   0  0
    8.4643   10.0517    0.0000 C   0  0
    7.7383    9.6359    0.0000 C   0  0
    7.0124   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010494

> <Synonyms>
LMGL03010494

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010494

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23234

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4902    7.3840    0.0000 C   0  0
   18.7697    6.9692    0.0000 C   0  0  1  0  0  0
   18.0495    7.3840    0.0000 C   0  0
   17.3290    6.9692    0.0000 O   0  0
   16.6089    7.3840    0.0000 C   0  0
   16.6089    8.2165    0.0000 O   0  0
   18.3534    6.2490    0.0000 O   0  0
   17.6331    5.8327    0.0000 C   0  0
   17.6331    5.0000    0.0000 O   0  0
   16.9130    6.2490    0.0000 C   0  0
   15.8886    6.9692    0.0000 C   0  0
   19.4902    8.2158    0.0000 O   0  0
   20.0782    8.8040    0.0000 C   0  0
   20.0782    9.6358    0.0000 C   0  0
   20.7986    8.3880    0.0000 O   0  0
   16.1871    5.8327    0.0000 C   0  0
   15.4612    6.2490    0.0000 C   0  0
   14.7353    5.8327    0.0000 C   0  0
   14.0094    6.2490    0.0000 C   0  0
   13.2835    5.8327    0.0000 C   0  0
   12.5576    6.2490    0.0000 C   0  0
   11.8317    5.8327    0.0000 C   0  0
   11.1057    5.8327    0.0000 C   0  0
   10.3798    6.2490    0.0000 C   0  0
    9.6539    5.8327    0.0000 C   0  0
    8.9280    6.2490    0.0000 C   0  0
    8.2021    5.8327    0.0000 C   0  0
    7.4762    6.2490    0.0000 C   0  0
    6.7503    5.8327    0.0000 C   0  0
    6.0243    6.2490    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   15.1628    7.3840    0.0000 C   0  0
   14.4369    6.9692    0.0000 C   0  0
   13.7110    7.3840    0.0000 C   0  0
   12.9851    6.9692    0.0000 C   0  0
   12.2591    7.3840    0.0000 C   0  0
   11.5332    6.9692    0.0000 C   0  0
   10.8073    7.3840    0.0000 C   0  0
   10.0814    7.3840    0.0000 C   0  0
    9.3555    6.9692    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9037    7.3840    0.0000 C   0  0
    7.1777    6.9692    0.0000 C   0  0
    6.4518    7.3840    0.0000 C   0  0
    5.7259    6.9692    0.0000 C   0  0
    5.0000    7.3840    0.0000 C   0  0
   19.3529   10.0517    0.0000 C   0  0
   18.6270    9.6359    0.0000 C   0  0
   17.9011   10.0517    0.0000 C   0  0
   17.1752    9.6359    0.0000 C   0  0
   16.4493   10.0517    0.0000 C   0  0
   15.7234    9.6359    0.0000 C   0  0
   14.9975    9.6359    0.0000 C   0  0
   14.2715   10.0517    0.0000 C   0  0
   13.5456    9.6359    0.0000 C   0  0
   12.8197    9.6359    0.0000 C   0  0
   12.0938   10.0517    0.0000 C   0  0
   11.3679    9.6359    0.0000 C   0  0
   10.6420    9.6359    0.0000 C   0  0
    9.9161   10.0517    0.0000 C   0  0
    9.1901    9.6359    0.0000 C   0  0
    8.4642   10.0517    0.0000 C   0  0
    7.7383    9.6359    0.0000 C   0  0
    7.0124   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010495

> <Synonyms>
LMGL03010495

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010495

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23235

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1196    7.3689    0.0000 C   0  0
   19.4037    6.9568    0.0000 C   0  0  1  0  0  0
   18.6881    7.3689    0.0000 C   0  0
   17.9722    6.9568    0.0000 O   0  0
   17.2566    7.3689    0.0000 C   0  0
   17.2566    8.1961    0.0000 O   0  0
   18.9900    6.2411    0.0000 O   0  0
   18.2743    5.8274    0.0000 C   0  0
   18.2743    5.0000    0.0000 O   0  0
   17.5587    6.2411    0.0000 C   0  0
   16.5409    6.9568    0.0000 C   0  0
   20.1196    8.1954    0.0000 O   0  0
   20.7039    8.7799    0.0000 C   0  0
   20.7039    9.6064    0.0000 C   0  0
   21.4197    8.3665    0.0000 O   0  0
   16.8375    5.8274    0.0000 C   0  0
   16.1162    6.2411    0.0000 C   0  0
   15.3949    5.8274    0.0000 C   0  0
   14.6736    6.2411    0.0000 C   0  0
   13.9523    5.8274    0.0000 C   0  0
   13.2310    6.2411    0.0000 C   0  0
   12.5096    5.8274    0.0000 C   0  0
   11.7883    6.2411    0.0000 C   0  0
   11.0670    5.8274    0.0000 C   0  0
   10.3457    6.2411    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    6.2411    0.0000 C   0  0
    8.1818    5.8274    0.0000 C   0  0
    7.4605    6.2411    0.0000 C   0  0
    6.7392    5.8274    0.0000 C   0  0
    6.0178    6.2411    0.0000 C   0  0
   15.8197    7.3689    0.0000 C   0  0
   15.0983    6.9568    0.0000 C   0  0
   14.3770    7.3689    0.0000 C   0  0
   13.6557    6.9568    0.0000 C   0  0
   12.9344    7.3689    0.0000 C   0  0
   12.2131    6.9568    0.0000 C   0  0
   11.4918    7.3689    0.0000 C   0  0
   10.7705    6.9568    0.0000 C   0  0
   10.0492    7.3689    0.0000 C   0  0
    9.3279    6.9568    0.0000 C   0  0
    8.6066    7.3689    0.0000 C   0  0
    7.8852    6.9568    0.0000 C   0  0
    7.1639    7.3689    0.0000 C   0  0
    6.4426    6.9568    0.0000 C   0  0
    5.7213    7.3689    0.0000 C   0  0
    5.0000    6.9568    0.0000 C   0  0
   19.9832   10.0196    0.0000 C   0  0
   19.2619    9.6065    0.0000 C   0  0
   18.5406   10.0196    0.0000 C   0  0
   17.8193    9.6065    0.0000 C   0  0
   17.0980   10.0196    0.0000 C   0  0
   16.3767    9.6065    0.0000 C   0  0
   15.6554    9.6065    0.0000 C   0  0
   14.9341   10.0196    0.0000 C   0  0
   14.2127    9.6065    0.0000 C   0  0
   13.4914    9.6065    0.0000 C   0  0
   12.7701   10.0196    0.0000 C   0  0
   12.0488    9.6065    0.0000 C   0  0
   11.3275    9.6065    0.0000 C   0  0
   10.6062   10.0196    0.0000 C   0  0
    9.8849    9.6065    0.0000 C   0  0
    9.1636   10.0196    0.0000 C   0  0
    8.4423    9.6065    0.0000 C   0  0
    7.7209   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010496

> <Synonyms>
LMGL03010496

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010496

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23236

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.8554    7.3741    0.0000 C   0  0
   19.1379    6.9610    0.0000 C   0  0  1  0  0  0
   18.4208    7.3741    0.0000 C   0  0
   17.7033    6.9610    0.0000 O   0  0
   16.9861    7.3741    0.0000 C   0  0
   16.9861    8.2031    0.0000 O   0  0
   18.7234    6.2438    0.0000 O   0  0
   18.0061    5.8292    0.0000 C   0  0
   18.0061    5.0000    0.0000 O   0  0
   17.2889    6.2438    0.0000 C   0  0
   16.2689    6.9610    0.0000 C   0  0
   19.8554    8.2024    0.0000 O   0  0
   20.4410    8.7881    0.0000 C   0  0
   20.4410    9.6164    0.0000 C   0  0
   21.1584    8.3739    0.0000 O   0  0
   16.5662    5.8292    0.0000 C   0  0
   15.8433    6.2438    0.0000 C   0  0
   15.1204    5.8292    0.0000 C   0  0
   14.3975    6.2438    0.0000 C   0  0
   13.6746    5.8292    0.0000 C   0  0
   12.9517    6.2438    0.0000 C   0  0
   12.2288    5.8292    0.0000 C   0  0
   11.5060    6.2438    0.0000 C   0  0
   10.7831    5.8292    0.0000 C   0  0
   10.0602    6.2438    0.0000 C   0  0
    9.3373    5.8292    0.0000 C   0  0
    8.6144    6.2438    0.0000 C   0  0
    7.8915    5.8292    0.0000 C   0  0
    7.1687    6.2438    0.0000 C   0  0
    6.4458    5.8292    0.0000 C   0  0
    5.7229    6.2438    0.0000 C   0  0
    5.0000    5.8292    0.0000 C   0  0
   15.5461    7.3741    0.0000 C   0  0
   14.8232    6.9610    0.0000 C   0  0
   14.1003    7.3741    0.0000 C   0  0
   13.3774    6.9610    0.0000 C   0  0
   12.6545    7.3741    0.0000 C   0  0
   11.9317    6.9610    0.0000 C   0  0
   11.2088    7.3741    0.0000 C   0  0
   10.4859    6.9610    0.0000 C   0  0
    9.7630    7.3741    0.0000 C   0  0
    9.0401    6.9610    0.0000 C   0  0
    8.3172    7.3741    0.0000 C   0  0
    7.5944    6.9610    0.0000 C   0  0
    6.8715    7.3741    0.0000 C   0  0
    6.1486    6.9610    0.0000 C   0  0
   19.7187   10.0306    0.0000 C   0  0
   18.9958    9.6165    0.0000 C   0  0
   18.2730   10.0306    0.0000 C   0  0
   17.5501   10.0306    0.0000 C   0  0
   16.8272    9.6165    0.0000 C   0  0
   16.1043   10.0306    0.0000 C   0  0
   15.3814   10.0306    0.0000 C   0  0
   14.6585    9.6165    0.0000 C   0  0
   13.9357   10.0306    0.0000 C   0  0
   13.2128   10.0306    0.0000 C   0  0
   12.4899    9.6165    0.0000 C   0  0
   11.7670   10.0306    0.0000 C   0  0
   11.0441   10.0306    0.0000 C   0  0
   10.3212    9.6165    0.0000 C   0  0
    9.5983   10.0306    0.0000 C   0  0
    8.8755    9.6165    0.0000 C   0  0
    8.1526   10.0306    0.0000 C   0  0
    7.4297    9.6165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010497

> <Synonyms>
LMGL03010497

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010497

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23237

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2557    7.3948    0.0000 C   0  0
   18.5320    6.9781    0.0000 C   0  0  1  0  0  0
   17.8086    7.3948    0.0000 C   0  0
   17.0849    6.9781    0.0000 O   0  0
   16.3615    7.3948    0.0000 C   0  0
   16.3615    8.2310    0.0000 O   0  0
   18.1138    6.2546    0.0000 O   0  0
   17.3903    5.8364    0.0000 C   0  0
   17.3903    5.0000    0.0000 O   0  0
   16.6669    6.2546    0.0000 C   0  0
   15.6379    6.9781    0.0000 C   0  0
   19.2557    8.2303    0.0000 O   0  0
   19.8465    8.8211    0.0000 C   0  0
   19.8465    9.6567    0.0000 C   0  0
   20.5701    8.4033    0.0000 O   0  0
   15.9378    5.8364    0.0000 C   0  0
   15.2086    6.2546    0.0000 C   0  0
   14.4794    5.8364    0.0000 C   0  0
   13.7503    6.2546    0.0000 C   0  0
   13.0211    5.8364    0.0000 C   0  0
   12.2919    6.2546    0.0000 C   0  0
   11.5627    5.8364    0.0000 C   0  0
   10.8335    5.8364    0.0000 C   0  0
   10.1043    6.2546    0.0000 C   0  0
    9.3751    5.8364    0.0000 C   0  0
    8.6459    5.8364    0.0000 C   0  0
    7.9168    6.2546    0.0000 C   0  0
    7.1876    5.8364    0.0000 C   0  0
    6.4584    5.8364    0.0000 C   0  0
    5.7292    6.2546    0.0000 C   0  0
    5.0000    5.8364    0.0000 C   0  0
   14.9089    7.3948    0.0000 C   0  0
   14.1797    6.9781    0.0000 C   0  0
   13.4505    7.3948    0.0000 C   0  0
   12.7213    6.9781    0.0000 C   0  0
   11.9921    7.3948    0.0000 C   0  0
   11.2629    6.9781    0.0000 C   0  0
   10.5337    7.3948    0.0000 C   0  0
    9.8045    7.3948    0.0000 C   0  0
    9.0754    6.9781    0.0000 C   0  0
    8.3462    7.3948    0.0000 C   0  0
    7.6170    6.9781    0.0000 C   0  0
    6.8878    7.3948    0.0000 C   0  0
    6.1586    6.9781    0.0000 C   0  0
    5.4294    7.3948    0.0000 C   0  0
   19.1179   10.0744    0.0000 C   0  0
   18.3887    9.6568    0.0000 C   0  0
   17.6595   10.0744    0.0000 C   0  0
   16.9303   10.0744    0.0000 C   0  0
   16.2011    9.6568    0.0000 C   0  0
   15.4719   10.0744    0.0000 C   0  0
   14.7428   10.0744    0.0000 C   0  0
   14.0136    9.6568    0.0000 C   0  0
   13.2844   10.0744    0.0000 C   0  0
   12.5552   10.0744    0.0000 C   0  0
   11.8260    9.6568    0.0000 C   0  0
   11.0968   10.0744    0.0000 C   0  0
   10.3676   10.0744    0.0000 C   0  0
    9.6384    9.6568    0.0000 C   0  0
    8.9093   10.0744    0.0000 C   0  0
    8.1801    9.6568    0.0000 C   0  0
    7.4509   10.0744    0.0000 C   0  0
    6.7217    9.6568    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010498

> <Synonyms>
LMGL03010498

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010498

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23238

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4905    7.3841    0.0000 C   0  0
   18.7700    6.9693    0.0000 C   0  0  1  0  0  0
   18.0498    7.3841    0.0000 C   0  0
   17.3293    6.9693    0.0000 O   0  0
   16.6092    7.3841    0.0000 C   0  0
   16.6092    8.2166    0.0000 O   0  0
   18.3537    6.2490    0.0000 O   0  0
   17.6334    5.8327    0.0000 C   0  0
   17.6334    5.0000    0.0000 O   0  0
   16.9132    6.2490    0.0000 C   0  0
   15.8889    6.9693    0.0000 C   0  0
   19.4905    8.2159    0.0000 O   0  0
   20.0786    8.8041    0.0000 C   0  0
   20.0786    9.6359    0.0000 C   0  0
   20.7990    8.3881    0.0000 O   0  0
   16.1874    5.8327    0.0000 C   0  0
   15.4615    6.2490    0.0000 C   0  0
   14.7355    5.8327    0.0000 C   0  0
   14.0096    6.2490    0.0000 C   0  0
   13.2837    5.8327    0.0000 C   0  0
   12.5578    6.2490    0.0000 C   0  0
   11.8318    5.8327    0.0000 C   0  0
   11.1059    5.8327    0.0000 C   0  0
   10.3800    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9281    5.8327    0.0000 C   0  0
    8.2022    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    6.2490    0.0000 C   0  0
    6.0244    5.8327    0.0000 C   0  0
    5.2984    6.2490    0.0000 C   0  0
   15.1630    7.3841    0.0000 C   0  0
   14.4371    6.9693    0.0000 C   0  0
   13.7112    7.3841    0.0000 C   0  0
   12.9852    6.9693    0.0000 C   0  0
   12.2593    7.3841    0.0000 C   0  0
   11.5334    6.9693    0.0000 C   0  0
   10.8075    7.3841    0.0000 C   0  0
   10.0815    6.9693    0.0000 C   0  0
    9.3556    7.3841    0.0000 C   0  0
    8.6297    6.9693    0.0000 C   0  0
    7.9037    7.3841    0.0000 C   0  0
    7.1778    6.9693    0.0000 C   0  0
    6.4519    7.3841    0.0000 C   0  0
    5.7259    6.9693    0.0000 C   0  0
    5.0000    7.3841    0.0000 C   0  0
   19.3533   10.0518    0.0000 C   0  0
   18.6273    9.6360    0.0000 C   0  0
   17.9014   10.0518    0.0000 C   0  0
   17.1755   10.0518    0.0000 C   0  0
   16.4496    9.6360    0.0000 C   0  0
   15.7236   10.0518    0.0000 C   0  0
   14.9977   10.0518    0.0000 C   0  0
   14.2718    9.6360    0.0000 C   0  0
   13.5458   10.0518    0.0000 C   0  0
   12.8199   10.0518    0.0000 C   0  0
   12.0940    9.6360    0.0000 C   0  0
   11.3680   10.0518    0.0000 C   0  0
   10.6421   10.0518    0.0000 C   0  0
    9.9162    9.6360    0.0000 C   0  0
    9.1902   10.0518    0.0000 C   0  0
    8.4643    9.6360    0.0000 C   0  0
    7.7384   10.0518    0.0000 C   0  0
    7.0124    9.6360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010499

> <Synonyms>
LMGL03010499

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010499

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23239

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4903    7.3840    0.0000 C   0  0
   18.7698    6.9693    0.0000 C   0  0  1  0  0  0
   18.0496    7.3840    0.0000 C   0  0
   17.3292    6.9693    0.0000 O   0  0
   16.6090    7.3840    0.0000 C   0  0
   16.6090    8.2165    0.0000 O   0  0
   18.3535    6.2490    0.0000 O   0  0
   17.6332    5.8327    0.0000 C   0  0
   17.6332    5.0000    0.0000 O   0  0
   16.9131    6.2490    0.0000 C   0  0
   15.8887    6.9693    0.0000 C   0  0
   19.4903    8.2158    0.0000 O   0  0
   20.0784    8.8040    0.0000 C   0  0
   20.0784    9.6358    0.0000 C   0  0
   20.7988    8.3880    0.0000 O   0  0
   16.1873    5.8327    0.0000 C   0  0
   15.4613    6.2490    0.0000 C   0  0
   14.7354    5.8327    0.0000 C   0  0
   14.0095    6.2490    0.0000 C   0  0
   13.2836    5.8327    0.0000 C   0  0
   12.5576    6.2490    0.0000 C   0  0
   11.8317    5.8327    0.0000 C   0  0
   11.1058    5.8327    0.0000 C   0  0
   10.3799    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9280    6.2490    0.0000 C   0  0
    8.2021    5.8327    0.0000 C   0  0
    7.4762    6.2490    0.0000 C   0  0
    6.7503    5.8327    0.0000 C   0  0
    6.0244    6.2490    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   15.1629    7.3840    0.0000 C   0  0
   14.4370    6.9693    0.0000 C   0  0
   13.7111    7.3840    0.0000 C   0  0
   12.9851    6.9693    0.0000 C   0  0
   12.2592    7.3840    0.0000 C   0  0
   11.5333    6.9693    0.0000 C   0  0
   10.8074    7.3840    0.0000 C   0  0
   10.0814    7.3840    0.0000 C   0  0
    9.3555    6.9693    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9037    6.9693    0.0000 C   0  0
    7.1778    7.3840    0.0000 C   0  0
    6.4518    6.9693    0.0000 C   0  0
    5.7259    7.3840    0.0000 C   0  0
    5.0000    6.9693    0.0000 C   0  0
   19.3531   10.0517    0.0000 C   0  0
   18.6272    9.6359    0.0000 C   0  0
   17.9012   10.0517    0.0000 C   0  0
   17.1753   10.0517    0.0000 C   0  0
   16.4494    9.6359    0.0000 C   0  0
   15.7235   10.0517    0.0000 C   0  0
   14.9975   10.0517    0.0000 C   0  0
   14.2716    9.6359    0.0000 C   0  0
   13.5457   10.0517    0.0000 C   0  0
   12.8198   10.0517    0.0000 C   0  0
   12.0939    9.6359    0.0000 C   0  0
   11.3679   10.0517    0.0000 C   0  0
   10.6420   10.0517    0.0000 C   0  0
    9.9161    9.6359    0.0000 C   0  0
    9.1902   10.0517    0.0000 C   0  0
    8.4643    9.6359    0.0000 C   0  0
    7.7383   10.0517    0.0000 C   0  0
    7.0124    9.6359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010500

> <Synonyms>
LMGL03010500

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010500

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23240

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4901    7.3840    0.0000 C   0  0
   18.7696    6.9692    0.0000 C   0  0  1  0  0  0
   18.0495    7.3840    0.0000 C   0  0
   17.3290    6.9692    0.0000 O   0  0
   16.6088    7.3840    0.0000 C   0  0
   16.6088    8.2165    0.0000 O   0  0
   18.3533    6.2490    0.0000 O   0  0
   17.6331    5.8327    0.0000 C   0  0
   17.6331    5.0000    0.0000 O   0  0
   16.9129    6.2490    0.0000 C   0  0
   15.8886    6.9692    0.0000 C   0  0
   19.4901    8.2158    0.0000 O   0  0
   20.0782    8.8040    0.0000 C   0  0
   20.0782    9.6357    0.0000 C   0  0
   20.7985    8.3880    0.0000 O   0  0
   16.1871    5.8327    0.0000 C   0  0
   15.4612    6.2490    0.0000 C   0  0
   14.7353    5.8327    0.0000 C   0  0
   14.0094    6.2490    0.0000 C   0  0
   13.2834    5.8327    0.0000 C   0  0
   12.5575    6.2490    0.0000 C   0  0
   11.8316    5.8327    0.0000 C   0  0
   11.1057    6.2490    0.0000 C   0  0
   10.3798    5.8327    0.0000 C   0  0
    9.6539    6.2490    0.0000 C   0  0
    8.9280    5.8327    0.0000 C   0  0
    8.2021    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    6.2490    0.0000 C   0  0
    6.0243    5.8327    0.0000 C   0  0
    5.2984    6.2490    0.0000 C   0  0
   15.1628    7.3840    0.0000 C   0  0
   14.4368    6.9692    0.0000 C   0  0
   13.7109    7.3840    0.0000 C   0  0
   12.9850    6.9692    0.0000 C   0  0
   12.2591    7.3840    0.0000 C   0  0
   11.5332    6.9692    0.0000 C   0  0
   10.8073    7.3840    0.0000 C   0  0
   10.0814    7.3840    0.0000 C   0  0
    9.3555    6.9692    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9036    7.3840    0.0000 C   0  0
    7.1777    6.9692    0.0000 C   0  0
    6.4518    7.3840    0.0000 C   0  0
    5.7259    6.9692    0.0000 C   0  0
    5.0000    7.3840    0.0000 C   0  0
   19.3529   10.0516    0.0000 C   0  0
   18.6270    9.6358    0.0000 C   0  0
   17.9010   10.0516    0.0000 C   0  0
   17.1751   10.0516    0.0000 C   0  0
   16.4492    9.6358    0.0000 C   0  0
   15.7233   10.0516    0.0000 C   0  0
   14.9974   10.0516    0.0000 C   0  0
   14.2715    9.6358    0.0000 C   0  0
   13.5456   10.0516    0.0000 C   0  0
   12.8197   10.0516    0.0000 C   0  0
   12.0938    9.6358    0.0000 C   0  0
   11.3679   10.0516    0.0000 C   0  0
   10.6419   10.0516    0.0000 C   0  0
    9.9160    9.6358    0.0000 C   0  0
    9.1901   10.0516    0.0000 C   0  0
    8.4642    9.6358    0.0000 C   0  0
    7.7383   10.0516    0.0000 C   0  0
    7.0124    9.6358    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010501

> <Synonyms>
LMGL03010501

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010501

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23241

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2559    7.3948    0.0000 C   0  0
   18.5321    6.9781    0.0000 C   0  0  1  0  0  0
   17.8087    7.3948    0.0000 C   0  0
   17.0850    6.9781    0.0000 O   0  0
   16.3616    7.3948    0.0000 C   0  0
   16.3616    8.2310    0.0000 O   0  0
   18.1140    6.2546    0.0000 O   0  0
   17.3904    5.8364    0.0000 C   0  0
   17.3904    5.0000    0.0000 O   0  0
   16.6670    6.2546    0.0000 C   0  0
   15.6380    6.9781    0.0000 C   0  0
   19.2559    8.2303    0.0000 O   0  0
   19.8466    8.8212    0.0000 C   0  0
   19.8466    9.6567    0.0000 C   0  0
   20.5702    8.4033    0.0000 O   0  0
   15.9379    5.8364    0.0000 C   0  0
   15.2087    6.2546    0.0000 C   0  0
   14.4795    5.8364    0.0000 C   0  0
   13.7503    6.2546    0.0000 C   0  0
   13.0211    5.8364    0.0000 C   0  0
   12.2919    6.2546    0.0000 C   0  0
   11.5628    5.8364    0.0000 C   0  0
   10.8336    5.8364    0.0000 C   0  0
   10.1044    6.2546    0.0000 C   0  0
    9.3752    5.8364    0.0000 C   0  0
    8.6460    5.8364    0.0000 C   0  0
    7.9168    6.2546    0.0000 C   0  0
    7.1876    5.8364    0.0000 C   0  0
    6.4584    5.8364    0.0000 C   0  0
    5.7292    6.2546    0.0000 C   0  0
    5.0000    5.8364    0.0000 C   0  0
   14.9089    7.3948    0.0000 C   0  0
   14.1798    6.9781    0.0000 C   0  0
   13.4506    7.3948    0.0000 C   0  0
   12.7214    6.9781    0.0000 C   0  0
   11.9922    7.3948    0.0000 C   0  0
   11.2630    6.9781    0.0000 C   0  0
   10.5338    7.3948    0.0000 C   0  0
    9.8046    6.9781    0.0000 C   0  0
    9.0754    7.3948    0.0000 C   0  0
    8.3462    6.9781    0.0000 C   0  0
    7.6170    7.3948    0.0000 C   0  0
    6.8878    6.9781    0.0000 C   0  0
    6.1586    7.3948    0.0000 C   0  0
    5.4294    6.9781    0.0000 C   0  0
   19.1180   10.0745    0.0000 C   0  0
   18.3888    9.6568    0.0000 C   0  0
   17.6596   10.0745    0.0000 C   0  0
   16.9304   10.0745    0.0000 C   0  0
   16.2012    9.6568    0.0000 C   0  0
   15.4720   10.0745    0.0000 C   0  0
   14.7429   10.0745    0.0000 C   0  0
   14.0137    9.6568    0.0000 C   0  0
   13.2845   10.0745    0.0000 C   0  0
   12.5553   10.0745    0.0000 C   0  0
   11.8261    9.6568    0.0000 C   0  0
   11.0969   10.0745    0.0000 C   0  0
   10.3677   10.0745    0.0000 C   0  0
    9.6385    9.6568    0.0000 C   0  0
    8.9093   10.0745    0.0000 C   0  0
    8.1801   10.0745    0.0000 C   0  0
    7.4509    9.6568    0.0000 C   0  0
    6.7217   10.0745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010502

> <Synonyms>
LMGL03010502

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010502

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23242

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2557    7.3948    0.0000 C   0  0
   18.5319    6.9781    0.0000 C   0  0  1  0  0  0
   17.8085    7.3948    0.0000 C   0  0
   17.0848    6.9781    0.0000 O   0  0
   16.3614    7.3948    0.0000 C   0  0
   16.3614    8.2310    0.0000 O   0  0
   18.1138    6.2546    0.0000 O   0  0
   17.3903    5.8364    0.0000 C   0  0
   17.3903    5.0000    0.0000 O   0  0
   16.6668    6.2546    0.0000 C   0  0
   15.6379    6.9781    0.0000 C   0  0
   19.2557    8.2303    0.0000 O   0  0
   19.8464    8.8211    0.0000 C   0  0
   19.8464    9.6567    0.0000 C   0  0
   20.5700    8.4033    0.0000 O   0  0
   15.9378    5.8364    0.0000 C   0  0
   15.2086    6.2546    0.0000 C   0  0
   14.4794    5.8364    0.0000 C   0  0
   13.7502    6.2546    0.0000 C   0  0
   13.0210    5.8364    0.0000 C   0  0
   12.2918    6.2546    0.0000 C   0  0
   11.5627    5.8364    0.0000 C   0  0
   10.8335    5.8364    0.0000 C   0  0
   10.1043    6.2546    0.0000 C   0  0
    9.3751    5.8364    0.0000 C   0  0
    8.6459    5.8364    0.0000 C   0  0
    7.9167    6.2546    0.0000 C   0  0
    7.1876    5.8364    0.0000 C   0  0
    6.4584    6.2546    0.0000 C   0  0
    5.7292    5.8364    0.0000 C   0  0
    5.0000    6.2546    0.0000 C   0  0
   14.9088    7.3948    0.0000 C   0  0
   14.1796    6.9781    0.0000 C   0  0
   13.4504    7.3948    0.0000 C   0  0
   12.7213    6.9781    0.0000 C   0  0
   11.9921    7.3948    0.0000 C   0  0
   11.2629    6.9781    0.0000 C   0  0
   10.5337    7.3948    0.0000 C   0  0
    9.8045    7.3948    0.0000 C   0  0
    9.0753    6.9781    0.0000 C   0  0
    8.3461    7.3948    0.0000 C   0  0
    7.6170    6.9781    0.0000 C   0  0
    6.8878    7.3948    0.0000 C   0  0
    6.1586    6.9781    0.0000 C   0  0
    5.4294    7.3948    0.0000 C   0  0
   19.1178   10.0744    0.0000 C   0  0
   18.3886    9.6568    0.0000 C   0  0
   17.6595   10.0744    0.0000 C   0  0
   16.9303   10.0744    0.0000 C   0  0
   16.2011    9.6568    0.0000 C   0  0
   15.4719   10.0744    0.0000 C   0  0
   14.7427   10.0744    0.0000 C   0  0
   14.0135    9.6568    0.0000 C   0  0
   13.2843   10.0744    0.0000 C   0  0
   12.5552   10.0744    0.0000 C   0  0
   11.8260    9.6568    0.0000 C   0  0
   11.0968   10.0744    0.0000 C   0  0
   10.3676   10.0744    0.0000 C   0  0
    9.6384    9.6568    0.0000 C   0  0
    8.9092   10.0744    0.0000 C   0  0
    8.1801   10.0744    0.0000 C   0  0
    7.4509    9.6568    0.0000 C   0  0
    6.7217   10.0744    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010503

> <Synonyms>
LMGL03010503

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010503

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23243

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4904    7.3841    0.0000 C   0  0
   18.7699    6.9693    0.0000 C   0  0  1  0  0  0
   18.0498    7.3841    0.0000 C   0  0
   17.3293    6.9693    0.0000 O   0  0
   16.6091    7.3841    0.0000 C   0  0
   16.6091    8.2166    0.0000 O   0  0
   18.3536    6.2490    0.0000 O   0  0
   17.6334    5.8327    0.0000 C   0  0
   17.6334    5.0000    0.0000 O   0  0
   16.9132    6.2490    0.0000 C   0  0
   15.8888    6.9693    0.0000 C   0  0
   19.4904    8.2159    0.0000 O   0  0
   20.0785    8.8041    0.0000 C   0  0
   20.0785    9.6359    0.0000 C   0  0
   20.7989    8.3881    0.0000 O   0  0
   16.1874    5.8327    0.0000 C   0  0
   15.4614    6.2490    0.0000 C   0  0
   14.7355    5.8327    0.0000 C   0  0
   14.0096    6.2490    0.0000 C   0  0
   13.2836    5.8327    0.0000 C   0  0
   12.5577    6.2490    0.0000 C   0  0
   11.8318    5.8327    0.0000 C   0  0
   11.1059    5.8327    0.0000 C   0  0
   10.3799    6.2490    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9281    6.2490    0.0000 C   0  0
    8.2021    5.8327    0.0000 C   0  0
    7.4762    6.2490    0.0000 C   0  0
    6.7503    5.8327    0.0000 C   0  0
    6.0244    6.2490    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   15.1630    7.3841    0.0000 C   0  0
   14.4371    6.9693    0.0000 C   0  0
   13.7111    7.3841    0.0000 C   0  0
   12.9852    6.9693    0.0000 C   0  0
   12.2593    7.3841    0.0000 C   0  0
   11.5334    6.9693    0.0000 C   0  0
   10.8074    7.3841    0.0000 C   0  0
   10.0815    6.9693    0.0000 C   0  0
    9.3556    7.3841    0.0000 C   0  0
    8.6296    6.9693    0.0000 C   0  0
    7.9037    7.3841    0.0000 C   0  0
    7.1778    6.9693    0.0000 C   0  0
    6.4519    7.3841    0.0000 C   0  0
    5.7259    6.9693    0.0000 C   0  0
    5.0000    7.3841    0.0000 C   0  0
   19.3532   10.0518    0.0000 C   0  0
   18.6273    9.6360    0.0000 C   0  0
   17.9014   10.0518    0.0000 C   0  0
   17.1754   10.0518    0.0000 C   0  0
   16.4495    9.6360    0.0000 C   0  0
   15.7236   10.0518    0.0000 C   0  0
   14.9976   10.0518    0.0000 C   0  0
   14.2717    9.6360    0.0000 C   0  0
   13.5458   10.0518    0.0000 C   0  0
   12.8199   10.0518    0.0000 C   0  0
   12.0939    9.6360    0.0000 C   0  0
   11.3680   10.0518    0.0000 C   0  0
   10.6421   10.0518    0.0000 C   0  0
    9.9161    9.6360    0.0000 C   0  0
    9.1902   10.0518    0.0000 C   0  0
    8.4643   10.0518    0.0000 C   0  0
    7.7384    9.6360    0.0000 C   0  0
    7.0124   10.0518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010504

> <Synonyms>
LMGL03010504

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010504

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23244

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4902    7.3840    0.0000 C   0  0
   18.7697    6.9693    0.0000 C   0  0  1  0  0  0
   18.0496    7.3840    0.0000 C   0  0
   17.3291    6.9693    0.0000 O   0  0
   16.6089    7.3840    0.0000 C   0  0
   16.6089    8.2165    0.0000 O   0  0
   18.3535    6.2490    0.0000 O   0  0
   17.6332    5.8327    0.0000 C   0  0
   17.6332    5.0000    0.0000 O   0  0
   16.9130    6.2490    0.0000 C   0  0
   15.8887    6.9693    0.0000 C   0  0
   19.4902    8.2158    0.0000 O   0  0
   20.0783    8.8040    0.0000 C   0  0
   20.0783    9.6358    0.0000 C   0  0
   20.7987    8.3880    0.0000 O   0  0
   16.1872    5.8327    0.0000 C   0  0
   15.4613    6.2490    0.0000 C   0  0
   14.7354    5.8327    0.0000 C   0  0
   14.0094    6.2490    0.0000 C   0  0
   13.2835    5.8327    0.0000 C   0  0
   12.5576    6.2490    0.0000 C   0  0
   11.8317    5.8327    0.0000 C   0  0
   11.1058    6.2490    0.0000 C   0  0
   10.3799    5.8327    0.0000 C   0  0
    9.6539    6.2490    0.0000 C   0  0
    8.9280    5.8327    0.0000 C   0  0
    8.2021    6.2490    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    6.2490    0.0000 C   0  0
    6.0244    5.8327    0.0000 C   0  0
    5.2984    6.2490    0.0000 C   0  0
   15.1628    7.3840    0.0000 C   0  0
   14.4369    6.9693    0.0000 C   0  0
   13.7110    7.3840    0.0000 C   0  0
   12.9851    6.9693    0.0000 C   0  0
   12.2592    7.3840    0.0000 C   0  0
   11.5333    6.9693    0.0000 C   0  0
   10.8073    7.3840    0.0000 C   0  0
   10.0814    7.3840    0.0000 C   0  0
    9.3555    6.9693    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9037    6.9693    0.0000 C   0  0
    7.1778    7.3840    0.0000 C   0  0
    6.4518    6.9693    0.0000 C   0  0
    5.7259    7.3840    0.0000 C   0  0
    5.0000    6.9693    0.0000 C   0  0
   19.3530   10.0517    0.0000 C   0  0
   18.6271    9.6359    0.0000 C   0  0
   17.9012   10.0517    0.0000 C   0  0
   17.1753   10.0517    0.0000 C   0  0
   16.4493    9.6359    0.0000 C   0  0
   15.7234   10.0517    0.0000 C   0  0
   14.9975   10.0517    0.0000 C   0  0
   14.2716    9.6359    0.0000 C   0  0
   13.5457   10.0517    0.0000 C   0  0
   12.8197   10.0517    0.0000 C   0  0
   12.0938    9.6359    0.0000 C   0  0
   11.3679   10.0517    0.0000 C   0  0
   10.6420   10.0517    0.0000 C   0  0
    9.9161    9.6359    0.0000 C   0  0
    9.1902   10.0517    0.0000 C   0  0
    8.4642   10.0517    0.0000 C   0  0
    7.7383    9.6359    0.0000 C   0  0
    7.0124   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010505

> <Synonyms>
LMGL03010505

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010505

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23245

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.5867    7.3999    0.0000 C   0  0
   18.8614    6.9824    0.0000 C   0  0  1  0  0  0
   18.1365    7.3999    0.0000 C   0  0
   17.4112    6.9824    0.0000 O   0  0
   16.6862    7.3999    0.0000 C   0  0
   16.6862    8.2379    0.0000 O   0  0
   18.4424    6.2573    0.0000 O   0  0
   17.7173    5.8382    0.0000 C   0  0
   17.7173    5.0000    0.0000 O   0  0
   16.9923    6.2573    0.0000 C   0  0
   15.9612    6.9824    0.0000 C   0  0
   19.5867    8.2372    0.0000 O   0  0
   20.1787    8.8293    0.0000 C   0  0
   20.1787    9.6667    0.0000 C   0  0
   20.9039    8.4106    0.0000 O   0  0
   16.2617    5.8382    0.0000 C   0  0
   15.5309    6.2573    0.0000 C   0  0
   14.8002    5.8382    0.0000 C   0  0
   14.0694    6.2573    0.0000 C   0  0
   13.3387    5.8382    0.0000 C   0  0
   12.6079    6.2573    0.0000 C   0  0
   11.8772    5.8382    0.0000 C   0  0
   11.1464    5.8382    0.0000 C   0  0
   10.4157    6.2573    0.0000 C   0  0
    9.6849    5.8382    0.0000 C   0  0
    8.9542    5.8382    0.0000 C   0  0
    8.2234    6.2573    0.0000 C   0  0
    7.4927    5.8382    0.0000 C   0  0
    6.7619    6.2573    0.0000 C   0  0
    6.0312    5.8382    0.0000 C   0  0
   15.2305    7.3999    0.0000 C   0  0
   14.4998    6.9824    0.0000 C   0  0
   13.7690    7.3999    0.0000 C   0  0
   13.0383    6.9824    0.0000 C   0  0
   12.3075    7.3999    0.0000 C   0  0
   11.5768    6.9824    0.0000 C   0  0
   10.8460    7.3999    0.0000 C   0  0
   10.1153    7.3999    0.0000 C   0  0
    9.3845    6.9824    0.0000 C   0  0
    8.6538    7.3999    0.0000 C   0  0
    7.9230    7.3999    0.0000 C   0  0
    7.1923    6.9824    0.0000 C   0  0
    6.4615    7.3999    0.0000 C   0  0
    5.7308    6.9824    0.0000 C   0  0
    5.0000    7.3999    0.0000 C   0  0
   19.4486   10.0853    0.0000 C   0  0
   18.7178    9.6668    0.0000 C   0  0
   17.9871   10.0853    0.0000 C   0  0
   17.2563   10.0853    0.0000 C   0  0
   16.5256    9.6668    0.0000 C   0  0
   15.7948   10.0853    0.0000 C   0  0
   15.0641   10.0853    0.0000 C   0  0
   14.3333    9.6668    0.0000 C   0  0
   13.6026   10.0853    0.0000 C   0  0
   12.8718   10.0853    0.0000 C   0  0
   12.1411    9.6668    0.0000 C   0  0
   11.4103   10.0853    0.0000 C   0  0
   10.6796   10.0853    0.0000 C   0  0
    9.9488    9.6668    0.0000 C   0  0
    9.2181   10.0853    0.0000 C   0  0
    8.4873   10.0853    0.0000 C   0  0
    7.7566    9.6668    0.0000 C   0  0
    7.0258   10.0853    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010506

> <Synonyms>
LMGL03010506

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010506

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23246

> <Molecular_Formula>
C57H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.68939

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.0740    7.3642    0.0000 C   0  0
   18.3595    6.9529    0.0000 C   0  0  1  0  0  0
   17.6453    7.3642    0.0000 C   0  0
   16.9308    6.9529    0.0000 O   0  0
   16.2166    7.3642    0.0000 C   0  0
   16.2166    8.1898    0.0000 O   0  0
   17.9466    6.2386    0.0000 O   0  0
   17.2323    5.8258    0.0000 C   0  0
   17.2323    5.0000    0.0000 O   0  0
   16.5181    6.2386    0.0000 C   0  0
   15.5023    6.9529    0.0000 C   0  0
   19.0740    8.1891    0.0000 O   0  0
   19.6572    8.7724    0.0000 C   0  0
   19.6572    9.5973    0.0000 C   0  0
   20.3716    8.3599    0.0000 O   0  0
   15.7984    5.8258    0.0000 C   0  0
   15.0785    6.2386    0.0000 C   0  0
   14.3586    5.8258    0.0000 C   0  0
   13.6387    6.2386    0.0000 C   0  0
   12.9188    5.8258    0.0000 C   0  0
   12.1989    6.2386    0.0000 C   0  0
   11.4790    5.8258    0.0000 C   0  0
   10.7591    5.8258    0.0000 C   0  0
   10.0392    6.2386    0.0000 C   0  0
    9.3193    5.8258    0.0000 C   0  0
    8.5995    5.8258    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8258    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8258    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.7825    7.3642    0.0000 C   0  0
   14.0626    6.9529    0.0000 C   0  0
   13.3427    7.3642    0.0000 C   0  0
   12.6228    6.9529    0.0000 C   0  0
   11.9029    7.3642    0.0000 C   0  0
   11.1831    6.9529    0.0000 C   0  0
   10.4632    7.3642    0.0000 C   0  0
    9.7433    6.9529    0.0000 C   0  0
    9.0234    7.3642    0.0000 C   0  0
    8.3035    6.9529    0.0000 C   0  0
    7.5836    7.3642    0.0000 C   0  0
    6.8637    6.9529    0.0000 C   0  0
    6.1438    7.3642    0.0000 C   0  0
    5.4239    6.9529    0.0000 C   0  0
   18.9379   10.0097    0.0000 C   0  0
   18.2180    9.5974    0.0000 C   0  0
   17.4981   10.0097    0.0000 C   0  0
   16.7782    9.5974    0.0000 C   0  0
   16.0583   10.0097    0.0000 C   0  0
   15.3384    9.5974    0.0000 C   0  0
   14.6185   10.0097    0.0000 C   0  0
   13.8986    9.5974    0.0000 C   0  0
   13.1788   10.0097    0.0000 C   0  0
   12.4589    9.5974    0.0000 C   0  0
   11.7390   10.0097    0.0000 C   0  0
   11.0191    9.5974    0.0000 C   0  0
   10.2992   10.0097    0.0000 C   0  0
    9.5793    9.5974    0.0000 C   0  0
    8.8594   10.0097    0.0000 C   0  0
    8.1395    9.5974    0.0000 C   0  0
    7.4196   10.0097    0.0000 C   0  0
    6.6997    9.5974    0.0000 C   0  0
    5.9798   10.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010507

> <Synonyms>
LMGL03010507

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010507

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23247

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.0738    7.3642    0.0000 C   0  0
   18.3593    6.9529    0.0000 C   0  0  1  0  0  0
   17.6451    7.3642    0.0000 C   0  0
   16.9306    6.9529    0.0000 O   0  0
   16.2164    7.3642    0.0000 C   0  0
   16.2164    8.1898    0.0000 O   0  0
   17.9464    6.2386    0.0000 O   0  0
   17.2322    5.8258    0.0000 C   0  0
   17.2322    5.0000    0.0000 O   0  0
   16.5180    6.2386    0.0000 C   0  0
   15.5021    6.9529    0.0000 C   0  0
   19.0738    8.1891    0.0000 O   0  0
   19.6570    8.7724    0.0000 C   0  0
   19.6570    9.5972    0.0000 C   0  0
   20.3713    8.3598    0.0000 O   0  0
   15.7982    5.8258    0.0000 C   0  0
   15.0783    6.2386    0.0000 C   0  0
   14.3584    5.8258    0.0000 C   0  0
   13.6386    6.2386    0.0000 C   0  0
   12.9187    5.8258    0.0000 C   0  0
   12.1988    6.2386    0.0000 C   0  0
   11.4789    5.8258    0.0000 C   0  0
   10.7590    5.8258    0.0000 C   0  0
   10.0392    6.2386    0.0000 C   0  0
    9.3193    5.8258    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8795    5.8258    0.0000 C   0  0
    7.1596    6.2386    0.0000 C   0  0
    6.4398    5.8258    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   14.7824    7.3642    0.0000 C   0  0
   14.0625    6.9529    0.0000 C   0  0
   13.3426    7.3642    0.0000 C   0  0
   12.6227    6.9529    0.0000 C   0  0
   11.9028    7.3642    0.0000 C   0  0
   11.1830    6.9529    0.0000 C   0  0
   10.4631    7.3642    0.0000 C   0  0
    9.7432    7.3642    0.0000 C   0  0
    9.0233    6.9529    0.0000 C   0  0
    8.3034    7.3642    0.0000 C   0  0
    7.5836    6.9529    0.0000 C   0  0
    6.8637    7.3642    0.0000 C   0  0
    6.1438    6.9529    0.0000 C   0  0
    5.4239    7.3642    0.0000 C   0  0
   18.9377   10.0097    0.0000 C   0  0
   18.2178    9.5973    0.0000 C   0  0
   17.4979   10.0097    0.0000 C   0  0
   16.7780    9.5973    0.0000 C   0  0
   16.0582   10.0097    0.0000 C   0  0
   15.3383    9.5973    0.0000 C   0  0
   14.6184   10.0097    0.0000 C   0  0
   13.8985    9.5973    0.0000 C   0  0
   13.1786   10.0097    0.0000 C   0  0
   12.4588    9.5973    0.0000 C   0  0
   11.7389   10.0097    0.0000 C   0  0
   11.0190    9.5973    0.0000 C   0  0
   10.2991   10.0097    0.0000 C   0  0
    9.5792    9.5973    0.0000 C   0  0
    8.8594   10.0097    0.0000 C   0  0
    8.1395    9.5973    0.0000 C   0  0
    7.4196   10.0097    0.0000 C   0  0
    6.6997    9.5973    0.0000 C   0  0
    5.9798   10.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010508

> <Synonyms>
LMGL03010508

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010508

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23248

> <Molecular_Formula>
C58H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3101    7.3544    0.0000 C   0  0
   18.5986    6.9448    0.0000 C   0  0  1  0  0  0
   17.8874    7.3544    0.0000 C   0  0
   17.1759    6.9448    0.0000 O   0  0
   16.4646    7.3544    0.0000 C   0  0
   16.4646    8.1765    0.0000 O   0  0
   18.1875    6.2335    0.0000 O   0  0
   17.4762    5.8223    0.0000 C   0  0
   17.4762    5.0000    0.0000 O   0  0
   16.7649    6.2335    0.0000 C   0  0
   15.7533    6.9448    0.0000 C   0  0
   19.3101    8.1758    0.0000 O   0  0
   19.8909    8.7567    0.0000 C   0  0
   19.8909    9.5782    0.0000 C   0  0
   20.6023    8.3459    0.0000 O   0  0
   16.0481    5.8223    0.0000 C   0  0
   15.3312    6.2335    0.0000 C   0  0
   14.6144    5.8223    0.0000 C   0  0
   13.8975    6.2335    0.0000 C   0  0
   13.1806    5.8223    0.0000 C   0  0
   12.4637    6.2335    0.0000 C   0  0
   11.7468    5.8223    0.0000 C   0  0
   11.0299    6.2335    0.0000 C   0  0
   10.3130    5.8223    0.0000 C   0  0
    9.5961    6.2335    0.0000 C   0  0
    8.8792    5.8223    0.0000 C   0  0
    8.1623    6.2335    0.0000 C   0  0
    7.4454    5.8223    0.0000 C   0  0
    6.7285    6.2335    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
    5.2947    6.2335    0.0000 C   0  0
   15.0365    7.3544    0.0000 C   0  0
   14.3196    6.9448    0.0000 C   0  0
   13.6027    7.3544    0.0000 C   0  0
   12.8858    6.9448    0.0000 C   0  0
   12.1689    7.3544    0.0000 C   0  0
   11.4521    6.9448    0.0000 C   0  0
   10.7352    7.3544    0.0000 C   0  0
   10.0183    6.9448    0.0000 C   0  0
    9.3014    7.3544    0.0000 C   0  0
    8.5845    6.9448    0.0000 C   0  0
    7.8676    7.3544    0.0000 C   0  0
    7.1507    6.9448    0.0000 C   0  0
    6.4338    7.3544    0.0000 C   0  0
    5.7169    6.9448    0.0000 C   0  0
    5.0000    7.3544    0.0000 C   0  0
   19.1746    9.9889    0.0000 C   0  0
   18.4577    9.5783    0.0000 C   0  0
   17.7408    9.9889    0.0000 C   0  0
   17.0239    9.5783    0.0000 C   0  0
   16.3070    9.9889    0.0000 C   0  0
   15.5901    9.5783    0.0000 C   0  0
   14.8732    9.9889    0.0000 C   0  0
   14.1563    9.5783    0.0000 C   0  0
   13.4394    9.9889    0.0000 C   0  0
   12.7225    9.5783    0.0000 C   0  0
   12.0057    9.9889    0.0000 C   0  0
   11.2888    9.5783    0.0000 C   0  0
   10.5719    9.9889    0.0000 C   0  0
    9.8550    9.5783    0.0000 C   0  0
    9.1381    9.9889    0.0000 C   0  0
    8.4212    9.5783    0.0000 C   0  0
    7.7043    9.9889    0.0000 C   0  0
    6.9874    9.5783    0.0000 C   0  0
    6.2705    9.9889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010509

> <Synonyms>
LMGL03010509

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010509

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23249

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.3999    7.3692    0.0000 C   0  0
   18.6839    6.9570    0.0000 C   0  0  1  0  0  0
   17.9682    7.3692    0.0000 C   0  0
   17.2523    6.9570    0.0000 O   0  0
   16.5366    7.3692    0.0000 C   0  0
   16.5366    8.1965    0.0000 O   0  0
   18.2702    6.2412    0.0000 O   0  0
   17.5544    5.8275    0.0000 C   0  0
   17.5544    5.0000    0.0000 O   0  0
   16.8388    6.2412    0.0000 C   0  0
   15.8208    6.9570    0.0000 C   0  0
   19.3999    8.1958    0.0000 O   0  0
   19.9843    8.7803    0.0000 C   0  0
   19.9843    9.6069    0.0000 C   0  0
   20.7002    8.3669    0.0000 O   0  0
   16.1175    5.8275    0.0000 C   0  0
   15.3961    6.2412    0.0000 C   0  0
   14.6747    5.8275    0.0000 C   0  0
   13.9533    6.2412    0.0000 C   0  0
   13.2319    5.8275    0.0000 C   0  0
   12.5105    6.2412    0.0000 C   0  0
   11.7891    5.8275    0.0000 C   0  0
   11.0677    5.8275    0.0000 C   0  0
   10.3463    6.2412    0.0000 C   0  0
    9.6249    5.8275    0.0000 C   0  0
    8.9035    5.8275    0.0000 C   0  0
    8.1821    6.2412    0.0000 C   0  0
    7.4608    5.8275    0.0000 C   0  0
    6.7394    6.2412    0.0000 C   0  0
    6.0180    5.8275    0.0000 C   0  0
   15.0995    7.3692    0.0000 C   0  0
   14.3781    6.9570    0.0000 C   0  0
   13.6567    7.3692    0.0000 C   0  0
   12.9353    6.9570    0.0000 C   0  0
   12.2139    7.3692    0.0000 C   0  0
   11.4925    6.9570    0.0000 C   0  0
   10.7711    7.3692    0.0000 C   0  0
   10.0497    7.3692    0.0000 C   0  0
    9.3284    6.9570    0.0000 C   0  0
    8.6070    7.3692    0.0000 C   0  0
    7.8856    6.9570    0.0000 C   0  0
    7.1642    7.3692    0.0000 C   0  0
    6.4428    6.9570    0.0000 C   0  0
    5.7214    7.3692    0.0000 C   0  0
    5.0000    6.9570    0.0000 C   0  0
   19.2635   10.0202    0.0000 C   0  0
   18.5421    9.6070    0.0000 C   0  0
   17.8208   10.0202    0.0000 C   0  0
   17.0994    9.6070    0.0000 C   0  0
   16.3780   10.0202    0.0000 C   0  0
   15.6566    9.6070    0.0000 C   0  0
   14.9352   10.0202    0.0000 C   0  0
   14.2138    9.6070    0.0000 C   0  0
   13.4924   10.0202    0.0000 C   0  0
   12.7710    9.6070    0.0000 C   0  0
   12.0496   10.0202    0.0000 C   0  0
   11.3282    9.6070    0.0000 C   0  0
   10.6068   10.0202    0.0000 C   0  0
    9.8854    9.6070    0.0000 C   0  0
    9.1640   10.0202    0.0000 C   0  0
    8.4426    9.6070    0.0000 C   0  0
    7.7213   10.0202    0.0000 C   0  0
    6.9999    9.6070    0.0000 C   0  0
    6.2785   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010510

> <Synonyms>
LMGL03010510

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010510

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23250

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0439    7.3592    0.0000 C   0  0
   18.3310    6.9487    0.0000 C   0  0  1  0  0  0
   17.6183    7.3592    0.0000 C   0  0
   16.9053    6.9487    0.0000 O   0  0
   16.1927    7.3592    0.0000 C   0  0
   16.1927    8.1830    0.0000 O   0  0
   17.9190    6.2360    0.0000 O   0  0
   17.2062    5.8240    0.0000 C   0  0
   17.2062    5.0000    0.0000 O   0  0
   16.4936    6.2360    0.0000 C   0  0
   15.4799    6.9487    0.0000 C   0  0
   19.0439    8.1823    0.0000 O   0  0
   19.6259    8.7644    0.0000 C   0  0
   19.6259    9.5875    0.0000 C   0  0
   20.3388    8.3527    0.0000 O   0  0
   15.7753    5.8240    0.0000 C   0  0
   15.0570    6.2360    0.0000 C   0  0
   14.3386    5.8240    0.0000 C   0  0
   13.6203    6.2360    0.0000 C   0  0
   12.9019    5.8240    0.0000 C   0  0
   12.1836    6.2360    0.0000 C   0  0
   11.4652    5.8240    0.0000 C   0  0
   10.7468    5.8240    0.0000 C   0  0
   10.0285    6.2360    0.0000 C   0  0
    9.3101    5.8240    0.0000 C   0  0
    8.5918    6.2360    0.0000 C   0  0
    7.8734    5.8240    0.0000 C   0  0
    7.1551    6.2360    0.0000 C   0  0
    6.4367    5.8240    0.0000 C   0  0
    5.7184    6.2360    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   14.7616    7.3592    0.0000 C   0  0
   14.0433    6.9487    0.0000 C   0  0
   13.3249    7.3592    0.0000 C   0  0
   12.6066    6.9487    0.0000 C   0  0
   11.8882    7.3592    0.0000 C   0  0
   11.1699    6.9487    0.0000 C   0  0
   10.4515    7.3592    0.0000 C   0  0
    9.7332    6.9487    0.0000 C   0  0
    9.0148    7.3592    0.0000 C   0  0
    8.2965    6.9487    0.0000 C   0  0
    7.5781    7.3592    0.0000 C   0  0
    6.8597    6.9487    0.0000 C   0  0
    6.1414    7.3592    0.0000 C   0  0
    5.4230    6.9487    0.0000 C   0  0
   18.9082    9.9991    0.0000 C   0  0
   18.1898    9.5876    0.0000 C   0  0
   17.4714    9.9991    0.0000 C   0  0
   16.7531    9.5876    0.0000 C   0  0
   16.0347    9.9991    0.0000 C   0  0
   15.3164    9.5876    0.0000 C   0  0
   14.5980    9.9991    0.0000 C   0  0
   13.8797    9.5876    0.0000 C   0  0
   13.1613    9.9991    0.0000 C   0  0
   12.4430    9.5876    0.0000 C   0  0
   11.7246    9.9991    0.0000 C   0  0
   11.0062    9.5876    0.0000 C   0  0
   10.2879    9.9991    0.0000 C   0  0
    9.5695    9.5876    0.0000 C   0  0
    8.8512    9.9991    0.0000 C   0  0
    8.1328    9.5876    0.0000 C   0  0
    7.4145    9.9991    0.0000 C   0  0
    6.6961    9.5876    0.0000 C   0  0
    5.9778    9.9991    0.0000 C   0  0
    5.2594    9.5876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010511

> <Synonyms>
LMGL03010511

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010511

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23251

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0437    7.3592    0.0000 C   0  0
   18.3308    6.9487    0.0000 C   0  0  1  0  0  0
   17.6181    7.3592    0.0000 C   0  0
   16.9052    6.9487    0.0000 O   0  0
   16.1925    7.3592    0.0000 C   0  0
   16.1925    8.1830    0.0000 O   0  0
   17.9188    6.2360    0.0000 O   0  0
   17.2061    5.8240    0.0000 C   0  0
   17.2061    5.0000    0.0000 O   0  0
   16.4934    6.2360    0.0000 C   0  0
   15.4798    6.9487    0.0000 C   0  0
   19.0437    8.1823    0.0000 O   0  0
   19.6257    8.7643    0.0000 C   0  0
   19.6257    9.5874    0.0000 C   0  0
   20.3386    8.3527    0.0000 O   0  0
   15.7752    5.8240    0.0000 C   0  0
   15.0568    6.2360    0.0000 C   0  0
   14.3385    5.8240    0.0000 C   0  0
   13.6201    6.2360    0.0000 C   0  0
   12.9018    5.8240    0.0000 C   0  0
   12.1835    6.2360    0.0000 C   0  0
   11.4651    5.8240    0.0000 C   0  0
   10.7468    6.2360    0.0000 C   0  0
   10.0284    5.8240    0.0000 C   0  0
    9.3101    6.2360    0.0000 C   0  0
    8.5917    5.8240    0.0000 C   0  0
    7.8734    6.2360    0.0000 C   0  0
    7.1550    5.8240    0.0000 C   0  0
    6.4367    6.2360    0.0000 C   0  0
    5.7183    5.8240    0.0000 C   0  0
    5.0000    6.2360    0.0000 C   0  0
   14.7615    7.3592    0.0000 C   0  0
   14.0432    6.9487    0.0000 C   0  0
   13.3248    7.3592    0.0000 C   0  0
   12.6065    6.9487    0.0000 C   0  0
   11.8881    7.3592    0.0000 C   0  0
   11.1698    6.9487    0.0000 C   0  0
   10.4514    7.3592    0.0000 C   0  0
    9.7331    7.3592    0.0000 C   0  0
    9.0148    6.9487    0.0000 C   0  0
    8.2964    7.3592    0.0000 C   0  0
    7.5781    6.9487    0.0000 C   0  0
    6.8597    7.3592    0.0000 C   0  0
    6.1414    6.9487    0.0000 C   0  0
    5.4230    7.3592    0.0000 C   0  0
   18.9080    9.9990    0.0000 C   0  0
   18.1896    9.5875    0.0000 C   0  0
   17.4713    9.9990    0.0000 C   0  0
   16.7529    9.5875    0.0000 C   0  0
   16.0346    9.9990    0.0000 C   0  0
   15.3162    9.5875    0.0000 C   0  0
   14.5979    9.9990    0.0000 C   0  0
   13.8795    9.5875    0.0000 C   0  0
   13.1612    9.9990    0.0000 C   0  0
   12.4429    9.5875    0.0000 C   0  0
   11.7245    9.9990    0.0000 C   0  0
   11.0062    9.5875    0.0000 C   0  0
   10.2878    9.9990    0.0000 C   0  0
    9.5695    9.5875    0.0000 C   0  0
    8.8511    9.9990    0.0000 C   0  0
    8.1328    9.5875    0.0000 C   0  0
    7.4144    9.9990    0.0000 C   0  0
    6.6961    9.5875    0.0000 C   0  0
    5.9777    9.9990    0.0000 C   0  0
    5.2594    9.5875    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010512

> <Synonyms>
LMGL03010512

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010512

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23252

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3689    7.3641    0.0000 C   0  0
   18.6544    6.9528    0.0000 C   0  0  1  0  0  0
   17.9403    7.3641    0.0000 C   0  0
   17.2259    6.9528    0.0000 O   0  0
   16.5117    7.3641    0.0000 C   0  0
   16.5117    8.1896    0.0000 O   0  0
   18.2416    6.2385    0.0000 O   0  0
   17.5274    5.8257    0.0000 C   0  0
   17.5274    5.0000    0.0000 O   0  0
   16.8132    6.2385    0.0000 C   0  0
   15.7975    6.9528    0.0000 C   0  0
   19.3689    8.1889    0.0000 O   0  0
   19.9520    8.7722    0.0000 C   0  0
   19.9520    9.5970    0.0000 C   0  0
   20.6664    8.3596    0.0000 O   0  0
   16.0935    5.8257    0.0000 C   0  0
   15.3737    6.2385    0.0000 C   0  0
   14.6538    5.8257    0.0000 C   0  0
   13.9340    6.2385    0.0000 C   0  0
   13.2142    5.8257    0.0000 C   0  0
   12.4943    6.2385    0.0000 C   0  0
   11.7745    5.8257    0.0000 C   0  0
   11.0546    5.8257    0.0000 C   0  0
   10.3348    6.2385    0.0000 C   0  0
    9.6150    5.8257    0.0000 C   0  0
    8.8951    5.8257    0.0000 C   0  0
    8.1753    6.2385    0.0000 C   0  0
    7.4554    5.8257    0.0000 C   0  0
    6.7356    6.2385    0.0000 C   0  0
    6.0158    5.8257    0.0000 C   0  0
   15.0777    7.3641    0.0000 C   0  0
   14.3579    6.9528    0.0000 C   0  0
   13.6381    7.3641    0.0000 C   0  0
   12.9182    6.9528    0.0000 C   0  0
   12.1984    7.3641    0.0000 C   0  0
   11.4785    6.9528    0.0000 C   0  0
   10.7587    7.3641    0.0000 C   0  0
   10.0389    6.9528    0.0000 C   0  0
    9.3190    7.3641    0.0000 C   0  0
    8.5992    6.9528    0.0000 C   0  0
    7.8794    7.3641    0.0000 C   0  0
    7.1595    6.9528    0.0000 C   0  0
    6.4397    7.3641    0.0000 C   0  0
    5.7198    6.9528    0.0000 C   0  0
    5.0000    7.3641    0.0000 C   0  0
   19.2328   10.0094    0.0000 C   0  0
   18.5130    9.5971    0.0000 C   0  0
   17.7931   10.0094    0.0000 C   0  0
   17.0733    9.5971    0.0000 C   0  0
   16.3534   10.0094    0.0000 C   0  0
   15.6336    9.5971    0.0000 C   0  0
   14.9138   10.0094    0.0000 C   0  0
   14.1939    9.5971    0.0000 C   0  0
   13.4741   10.0094    0.0000 C   0  0
   12.7543    9.5971    0.0000 C   0  0
   12.0344   10.0094    0.0000 C   0  0
   11.3146    9.5971    0.0000 C   0  0
   10.5947   10.0094    0.0000 C   0  0
    9.8749    9.5971    0.0000 C   0  0
    9.1551   10.0094    0.0000 C   0  0
    8.4352    9.5971    0.0000 C   0  0
    7.7154   10.0094    0.0000 C   0  0
    6.9956    9.5971    0.0000 C   0  0
    6.2757   10.0094    0.0000 C   0  0
    5.5559    9.5971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010513

> <Synonyms>
LMGL03010513

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010513

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23253

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3687    7.3640    0.0000 C   0  0
   18.6542    6.9527    0.0000 C   0  0  1  0  0  0
   17.9401    7.3640    0.0000 C   0  0
   17.2257    6.9527    0.0000 O   0  0
   16.5116    7.3640    0.0000 C   0  0
   16.5116    8.1895    0.0000 O   0  0
   18.2414    6.2385    0.0000 O   0  0
   17.5272    5.8257    0.0000 C   0  0
   17.5272    5.0000    0.0000 O   0  0
   16.8131    6.2385    0.0000 C   0  0
   15.7973    6.9527    0.0000 C   0  0
   19.3687    8.1888    0.0000 O   0  0
   19.9518    8.7721    0.0000 C   0  0
   19.9518    9.5969    0.0000 C   0  0
   20.6662    8.3596    0.0000 O   0  0
   16.0934    5.8257    0.0000 C   0  0
   15.3735    6.2385    0.0000 C   0  0
   14.6537    5.8257    0.0000 C   0  0
   13.9339    6.2385    0.0000 C   0  0
   13.2140    5.8257    0.0000 C   0  0
   12.4942    6.2385    0.0000 C   0  0
   11.7744    5.8257    0.0000 C   0  0
   11.0546    5.8257    0.0000 C   0  0
   10.3347    6.2385    0.0000 C   0  0
    9.6149    5.8257    0.0000 C   0  0
    8.8951    6.2385    0.0000 C   0  0
    8.1752    5.8257    0.0000 C   0  0
    7.4554    6.2385    0.0000 C   0  0
    6.7356    5.8257    0.0000 C   0  0
    6.0158    6.2385    0.0000 C   0  0
   15.0776    7.3640    0.0000 C   0  0
   14.3578    6.9527    0.0000 C   0  0
   13.6379    7.3640    0.0000 C   0  0
   12.9181    6.9527    0.0000 C   0  0
   12.1983    7.3640    0.0000 C   0  0
   11.4785    6.9527    0.0000 C   0  0
   10.7586    7.3640    0.0000 C   0  0
   10.0388    7.3640    0.0000 C   0  0
    9.3190    6.9527    0.0000 C   0  0
    8.5991    7.3640    0.0000 C   0  0
    7.8793    6.9527    0.0000 C   0  0
    7.1595    7.3640    0.0000 C   0  0
    6.4397    6.9527    0.0000 C   0  0
    5.7198    7.3640    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
   19.2326   10.0093    0.0000 C   0  0
   18.5128    9.5970    0.0000 C   0  0
   17.7929   10.0093    0.0000 C   0  0
   17.0731    9.5970    0.0000 C   0  0
   16.3533   10.0093    0.0000 C   0  0
   15.6335    9.5970    0.0000 C   0  0
   14.9136   10.0093    0.0000 C   0  0
   14.1938    9.5970    0.0000 C   0  0
   13.4740   10.0093    0.0000 C   0  0
   12.7541    9.5970    0.0000 C   0  0
   12.0343   10.0093    0.0000 C   0  0
   11.3145    9.5970    0.0000 C   0  0
   10.5947   10.0093    0.0000 C   0  0
    9.8748    9.5970    0.0000 C   0  0
    9.1550   10.0093    0.0000 C   0  0
    8.4352    9.5970    0.0000 C   0  0
    7.7154   10.0093    0.0000 C   0  0
    6.9955    9.5970    0.0000 C   0  0
    6.2757   10.0093    0.0000 C   0  0
    5.5559    9.5970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010514

> <Synonyms>
LMGL03010514

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010514

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23254

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0439    7.3592    0.0000 C   0  0
   18.3309    6.9487    0.0000 C   0  0  1  0  0  0
   17.6182    7.3592    0.0000 C   0  0
   16.9053    6.9487    0.0000 O   0  0
   16.1926    7.3592    0.0000 C   0  0
   16.1926    8.1830    0.0000 O   0  0
   17.9190    6.2360    0.0000 O   0  0
   17.2062    5.8240    0.0000 C   0  0
   17.2062    5.0000    0.0000 O   0  0
   16.4935    6.2360    0.0000 C   0  0
   15.4799    6.9487    0.0000 C   0  0
   19.0439    8.1823    0.0000 O   0  0
   19.6258    8.7644    0.0000 C   0  0
   19.6258    9.5875    0.0000 C   0  0
   20.3387    8.3527    0.0000 O   0  0
   15.7753    5.8240    0.0000 C   0  0
   15.0569    6.2360    0.0000 C   0  0
   14.3386    5.8240    0.0000 C   0  0
   13.6202    6.2360    0.0000 C   0  0
   12.9019    5.8240    0.0000 C   0  0
   12.1835    6.2360    0.0000 C   0  0
   11.4652    5.8240    0.0000 C   0  0
   10.7468    6.2360    0.0000 C   0  0
   10.0285    5.8240    0.0000 C   0  0
    9.3101    6.2360    0.0000 C   0  0
    8.5918    5.8240    0.0000 C   0  0
    7.8734    6.2360    0.0000 C   0  0
    7.1551    5.8240    0.0000 C   0  0
    6.4367    6.2360    0.0000 C   0  0
    5.7184    5.8240    0.0000 C   0  0
    5.0000    6.2360    0.0000 C   0  0
   14.7616    7.3592    0.0000 C   0  0
   14.0433    6.9487    0.0000 C   0  0
   13.3249    7.3592    0.0000 C   0  0
   12.6065    6.9487    0.0000 C   0  0
   11.8882    7.3592    0.0000 C   0  0
   11.1698    6.9487    0.0000 C   0  0
   10.4515    7.3592    0.0000 C   0  0
    9.7331    6.9487    0.0000 C   0  0
    9.0148    7.3592    0.0000 C   0  0
    8.2964    6.9487    0.0000 C   0  0
    7.5781    7.3592    0.0000 C   0  0
    6.8597    6.9487    0.0000 C   0  0
    6.1414    7.3592    0.0000 C   0  0
    5.4230    6.9487    0.0000 C   0  0
   18.9081    9.9990    0.0000 C   0  0
   18.1897    9.5876    0.0000 C   0  0
   17.4714    9.9990    0.0000 C   0  0
   16.7530    9.5876    0.0000 C   0  0
   16.0347    9.9990    0.0000 C   0  0
   15.3163    9.5876    0.0000 C   0  0
   14.5980    9.9990    0.0000 C   0  0
   13.8796    9.5876    0.0000 C   0  0
   13.1613    9.9990    0.0000 C   0  0
   12.4429    9.5876    0.0000 C   0  0
   11.7246    9.9990    0.0000 C   0  0
   11.0062    9.9990    0.0000 C   0  0
   10.2879    9.5876    0.0000 C   0  0
    9.5695    9.9990    0.0000 C   0  0
    8.8512    9.5876    0.0000 C   0  0
    8.1328    9.9990    0.0000 C   0  0
    7.4145    9.5876    0.0000 C   0  0
    6.6961    9.9990    0.0000 C   0  0
    5.9778    9.5876    0.0000 C   0  0
    5.2594    9.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010515

> <Synonyms>
LMGL03010515

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010515

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23255

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8716    7.3741    0.0000 C   0  0
   18.1541    6.9610    0.0000 C   0  0  1  0  0  0
   17.4369    7.3741    0.0000 C   0  0
   16.7195    6.9610    0.0000 O   0  0
   16.0023    7.3741    0.0000 C   0  0
   16.0023    8.2031    0.0000 O   0  0
   17.7396    6.2438    0.0000 O   0  0
   17.0223    5.8292    0.0000 C   0  0
   17.0223    5.0000    0.0000 O   0  0
   16.3051    6.2438    0.0000 C   0  0
   15.2850    6.9610    0.0000 C   0  0
   18.8716    8.2024    0.0000 O   0  0
   19.4572    8.7882    0.0000 C   0  0
   19.4572    9.6165    0.0000 C   0  0
   20.1746    8.3739    0.0000 O   0  0
   15.5823    5.8292    0.0000 C   0  0
   14.8594    6.2438    0.0000 C   0  0
   14.1365    5.8292    0.0000 C   0  0
   13.4137    6.2438    0.0000 C   0  0
   12.6908    5.8292    0.0000 C   0  0
   11.9679    6.2438    0.0000 C   0  0
   11.2450    5.8292    0.0000 C   0  0
   10.5221    5.8292    0.0000 C   0  0
    9.7992    6.2438    0.0000 C   0  0
    9.0763    5.8292    0.0000 C   0  0
    8.3534    5.8292    0.0000 C   0  0
    7.6305    6.2438    0.0000 C   0  0
    6.9076    5.8292    0.0000 C   0  0
    6.1847    6.2438    0.0000 C   0  0
    5.4618    5.8292    0.0000 C   0  0
   14.5622    7.3741    0.0000 C   0  0
   13.8394    6.9610    0.0000 C   0  0
   13.1165    7.3741    0.0000 C   0  0
   12.3936    6.9610    0.0000 C   0  0
   11.6707    7.3741    0.0000 C   0  0
   10.9478    6.9610    0.0000 C   0  0
   10.2249    7.3741    0.0000 C   0  0
    9.5020    7.3741    0.0000 C   0  0
    8.7791    6.9610    0.0000 C   0  0
    8.0562    7.3741    0.0000 C   0  0
    7.3333    6.9610    0.0000 C   0  0
    6.6104    7.3741    0.0000 C   0  0
    5.8875    6.9610    0.0000 C   0  0
    5.1647    7.3741    0.0000 C   0  0
   18.7349   10.0306    0.0000 C   0  0
   18.0120    9.6166    0.0000 C   0  0
   17.2892   10.0306    0.0000 C   0  0
   16.5663    9.6166    0.0000 C   0  0
   15.8434   10.0306    0.0000 C   0  0
   15.1205    9.6166    0.0000 C   0  0
   14.3976   10.0306    0.0000 C   0  0
   13.6747    9.6166    0.0000 C   0  0
   12.9518   10.0306    0.0000 C   0  0
   12.2289    9.6166    0.0000 C   0  0
   11.5060   10.0306    0.0000 C   0  0
   10.7831   10.0306    0.0000 C   0  0
   10.0602    9.6166    0.0000 C   0  0
    9.3373   10.0306    0.0000 C   0  0
    8.6145    9.6166    0.0000 C   0  0
    7.8916   10.0306    0.0000 C   0  0
    7.1687    9.6166    0.0000 C   0  0
    6.4458   10.0306    0.0000 C   0  0
    5.7229    9.6166    0.0000 C   0  0
    5.0000   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010516

> <Synonyms>
LMGL03010516

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010516

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23256

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3688    7.3641    0.0000 C   0  0
   18.6544    6.9528    0.0000 C   0  0  1  0  0  0
   17.9402    7.3641    0.0000 C   0  0
   17.2258    6.9528    0.0000 O   0  0
   16.5117    7.3641    0.0000 C   0  0
   16.5117    8.1896    0.0000 O   0  0
   18.2416    6.2385    0.0000 O   0  0
   17.5273    5.8257    0.0000 C   0  0
   17.5273    5.0000    0.0000 O   0  0
   16.8132    6.2385    0.0000 C   0  0
   15.7974    6.9528    0.0000 C   0  0
   19.3688    8.1889    0.0000 O   0  0
   19.9520    8.7721    0.0000 C   0  0
   19.9520    9.5969    0.0000 C   0  0
   20.6663    8.3596    0.0000 O   0  0
   16.0935    5.8257    0.0000 C   0  0
   15.3736    6.2385    0.0000 C   0  0
   14.6538    5.8257    0.0000 C   0  0
   13.9340    6.2385    0.0000 C   0  0
   13.2141    5.8257    0.0000 C   0  0
   12.4943    6.2385    0.0000 C   0  0
   11.7744    5.8257    0.0000 C   0  0
   11.0546    5.8257    0.0000 C   0  0
   10.3348    6.2385    0.0000 C   0  0
    9.6149    5.8257    0.0000 C   0  0
    8.8951    6.2385    0.0000 C   0  0
    8.1753    5.8257    0.0000 C   0  0
    7.4554    6.2385    0.0000 C   0  0
    6.7356    5.8257    0.0000 C   0  0
    6.0158    6.2385    0.0000 C   0  0
   15.0777    7.3641    0.0000 C   0  0
   14.3579    6.9528    0.0000 C   0  0
   13.6380    7.3641    0.0000 C   0  0
   12.9182    6.9528    0.0000 C   0  0
   12.1983    7.3641    0.0000 C   0  0
   11.4785    6.9528    0.0000 C   0  0
   10.7587    7.3641    0.0000 C   0  0
   10.0388    6.9528    0.0000 C   0  0
    9.3190    7.3641    0.0000 C   0  0
    8.5992    6.9528    0.0000 C   0  0
    7.8793    7.3641    0.0000 C   0  0
    7.1595    6.9528    0.0000 C   0  0
    6.4397    7.3641    0.0000 C   0  0
    5.7198    6.9528    0.0000 C   0  0
    5.0000    7.3641    0.0000 C   0  0
   19.2327   10.0094    0.0000 C   0  0
   18.5129    9.5970    0.0000 C   0  0
   17.7931   10.0094    0.0000 C   0  0
   17.0732    9.5970    0.0000 C   0  0
   16.3534   10.0094    0.0000 C   0  0
   15.6336    9.5970    0.0000 C   0  0
   14.9137   10.0094    0.0000 C   0  0
   14.1939    9.5970    0.0000 C   0  0
   13.4741   10.0094    0.0000 C   0  0
   12.7542    9.5970    0.0000 C   0  0
   12.0344   10.0094    0.0000 C   0  0
   11.3146   10.0094    0.0000 C   0  0
   10.5947    9.5970    0.0000 C   0  0
    9.8749   10.0094    0.0000 C   0  0
    9.1550    9.5970    0.0000 C   0  0
    8.4352   10.0094    0.0000 C   0  0
    7.7154    9.5970    0.0000 C   0  0
    6.9955   10.0094    0.0000 C   0  0
    6.2757    9.5970    0.0000 C   0  0
    5.5559   10.0094    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010517

> <Synonyms>
LMGL03010517

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010517

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23257

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9007    7.3791    0.0000 C   0  0
   18.1817    6.9652    0.0000 C   0  0  1  0  0  0
   17.4631    7.3791    0.0000 C   0  0
   16.7441    6.9652    0.0000 O   0  0
   16.0254    7.3791    0.0000 C   0  0
   16.0254    8.2098    0.0000 O   0  0
   17.7663    6.2464    0.0000 O   0  0
   17.0475    5.8310    0.0000 C   0  0
   17.0475    5.0000    0.0000 O   0  0
   16.3289    6.2464    0.0000 C   0  0
   15.3066    6.9652    0.0000 C   0  0
   18.9007    8.2091    0.0000 O   0  0
   19.4876    8.7961    0.0000 C   0  0
   19.4876    9.6262    0.0000 C   0  0
   20.2065    8.3810    0.0000 O   0  0
   15.6046    5.8310    0.0000 C   0  0
   14.8801    6.2464    0.0000 C   0  0
   14.1557    5.8310    0.0000 C   0  0
   13.4313    6.2464    0.0000 C   0  0
   12.7069    5.8310    0.0000 C   0  0
   11.9825    6.2464    0.0000 C   0  0
   11.2581    5.8310    0.0000 C   0  0
   10.5337    5.8310    0.0000 C   0  0
    9.8093    6.2464    0.0000 C   0  0
    9.0849    5.8310    0.0000 C   0  0
    8.3605    5.8310    0.0000 C   0  0
    7.6360    6.2464    0.0000 C   0  0
    6.9116    5.8310    0.0000 C   0  0
    6.1872    6.2464    0.0000 C   0  0
    5.4628    5.8310    0.0000 C   0  0
   14.5823    7.3791    0.0000 C   0  0
   13.8579    6.9652    0.0000 C   0  0
   13.1335    7.3791    0.0000 C   0  0
   12.4091    6.9652    0.0000 C   0  0
   11.6847    7.3791    0.0000 C   0  0
   10.9603    6.9652    0.0000 C   0  0
   10.2359    7.3791    0.0000 C   0  0
    9.5115    6.9652    0.0000 C   0  0
    8.7871    7.3791    0.0000 C   0  0
    8.0626    6.9652    0.0000 C   0  0
    7.3382    7.3791    0.0000 C   0  0
    6.6138    6.9652    0.0000 C   0  0
    5.8894    7.3791    0.0000 C   0  0
    5.1650    6.9652    0.0000 C   0  0
   18.7638   10.0412    0.0000 C   0  0
   18.0394    9.6263    0.0000 C   0  0
   17.3150   10.0412    0.0000 C   0  0
   16.5906    9.6263    0.0000 C   0  0
   15.8661   10.0412    0.0000 C   0  0
   15.1417    9.6263    0.0000 C   0  0
   14.4173   10.0412    0.0000 C   0  0
   13.6929    9.6263    0.0000 C   0  0
   12.9685    9.6263    0.0000 C   0  0
   12.2441   10.0412    0.0000 C   0  0
   11.5197    9.6263    0.0000 C   0  0
   10.7953    9.6263    0.0000 C   0  0
   10.0709   10.0412    0.0000 C   0  0
    9.3465    9.6263    0.0000 C   0  0
    8.6220    9.6263    0.0000 C   0  0
    7.8976   10.0412    0.0000 C   0  0
    7.1732    9.6263    0.0000 C   0  0
    6.4488   10.0412    0.0000 C   0  0
    5.7244    9.6263    0.0000 C   0  0
    5.0000   10.0412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010518

> <Synonyms>
LMGL03010518

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010518

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23258

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9005    7.3790    0.0000 C   0  0
   18.1816    6.9651    0.0000 C   0  0  1  0  0  0
   17.4629    7.3790    0.0000 C   0  0
   16.7439    6.9651    0.0000 O   0  0
   16.0253    7.3790    0.0000 C   0  0
   16.0253    8.2098    0.0000 O   0  0
   17.7661    6.2464    0.0000 O   0  0
   17.0474    5.8309    0.0000 C   0  0
   17.0474    5.0000    0.0000 O   0  0
   16.3287    6.2464    0.0000 C   0  0
   15.3065    6.9651    0.0000 C   0  0
   18.9005    8.2091    0.0000 O   0  0
   19.4874    8.7961    0.0000 C   0  0
   19.4874    9.6261    0.0000 C   0  0
   20.2063    8.3809    0.0000 O   0  0
   15.6044    5.8309    0.0000 C   0  0
   14.8800    6.2464    0.0000 C   0  0
   14.1556    5.8309    0.0000 C   0  0
   13.4312    6.2464    0.0000 C   0  0
   12.7068    5.8309    0.0000 C   0  0
   11.9824    6.2464    0.0000 C   0  0
   11.2580    5.8309    0.0000 C   0  0
   10.5336    5.8309    0.0000 C   0  0
    9.8092    6.2464    0.0000 C   0  0
    9.0848    5.8309    0.0000 C   0  0
    8.3604    6.2464    0.0000 C   0  0
    7.6360    5.8309    0.0000 C   0  0
    6.9116    6.2464    0.0000 C   0  0
    6.1872    5.8309    0.0000 C   0  0
    5.4628    6.2464    0.0000 C   0  0
   14.5822    7.3790    0.0000 C   0  0
   13.8578    6.9651    0.0000 C   0  0
   13.1334    7.3790    0.0000 C   0  0
   12.4090    6.9651    0.0000 C   0  0
   11.6846    7.3790    0.0000 C   0  0
   10.9602    6.9651    0.0000 C   0  0
   10.2358    7.3790    0.0000 C   0  0
    9.5114    7.3790    0.0000 C   0  0
    8.7870    6.9651    0.0000 C   0  0
    8.0626    7.3790    0.0000 C   0  0
    7.3382    6.9651    0.0000 C   0  0
    6.6138    7.3790    0.0000 C   0  0
    5.8894    6.9651    0.0000 C   0  0
    5.1650    7.3790    0.0000 C   0  0
   18.7636   10.0411    0.0000 C   0  0
   18.0392    9.6262    0.0000 C   0  0
   17.3148   10.0411    0.0000 C   0  0
   16.5904    9.6262    0.0000 C   0  0
   15.8660   10.0411    0.0000 C   0  0
   15.1416    9.6262    0.0000 C   0  0
   14.4172   10.0411    0.0000 C   0  0
   13.6928    9.6262    0.0000 C   0  0
   12.9684    9.6262    0.0000 C   0  0
   12.2440   10.0411    0.0000 C   0  0
   11.5196    9.6262    0.0000 C   0  0
   10.7952    9.6262    0.0000 C   0  0
   10.0708   10.0411    0.0000 C   0  0
    9.3464    9.6262    0.0000 C   0  0
    8.6220    9.6262    0.0000 C   0  0
    7.8976   10.0411    0.0000 C   0  0
    7.1732    9.6262    0.0000 C   0  0
    6.4488   10.0411    0.0000 C   0  0
    5.7244    9.6262    0.0000 C   0  0
    5.0000   10.0411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010519

> <Synonyms>
LMGL03010519

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010519

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23259

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3982    7.3689    0.0000 C   0  0
   18.6823    6.9567    0.0000 C   0  0  1  0  0  0
   17.9667    7.3689    0.0000 C   0  0
   17.2508    6.9567    0.0000 O   0  0
   16.5352    7.3689    0.0000 C   0  0
   16.5352    8.1961    0.0000 O   0  0
   18.2686    6.2410    0.0000 O   0  0
   17.5530    5.8274    0.0000 C   0  0
   17.5530    5.0000    0.0000 O   0  0
   16.8374    6.2410    0.0000 C   0  0
   15.8195    6.9567    0.0000 C   0  0
   19.3982    8.1954    0.0000 O   0  0
   19.9826    8.7799    0.0000 C   0  0
   19.9826    9.6063    0.0000 C   0  0
   20.6984    8.3665    0.0000 O   0  0
   16.1161    5.8274    0.0000 C   0  0
   15.3948    6.2410    0.0000 C   0  0
   14.6735    5.8274    0.0000 C   0  0
   13.9522    6.2410    0.0000 C   0  0
   13.2309    5.8274    0.0000 C   0  0
   12.5096    6.2410    0.0000 C   0  0
   11.7883    5.8274    0.0000 C   0  0
   11.0670    6.2410    0.0000 C   0  0
   10.3457    5.8274    0.0000 C   0  0
    9.6244    6.2410    0.0000 C   0  0
    8.9031    5.8274    0.0000 C   0  0
    8.1818    6.2410    0.0000 C   0  0
    7.4605    5.8274    0.0000 C   0  0
    6.7392    6.2410    0.0000 C   0  0
    6.0178    5.8274    0.0000 C   0  0
   15.0983    7.3689    0.0000 C   0  0
   14.3770    6.9567    0.0000 C   0  0
   13.6557    7.3689    0.0000 C   0  0
   12.9344    6.9567    0.0000 C   0  0
   12.2131    7.3689    0.0000 C   0  0
   11.4918    6.9567    0.0000 C   0  0
   10.7705    7.3689    0.0000 C   0  0
   10.0492    6.9567    0.0000 C   0  0
    9.3278    7.3689    0.0000 C   0  0
    8.6065    6.9567    0.0000 C   0  0
    7.8852    7.3689    0.0000 C   0  0
    7.1639    6.9567    0.0000 C   0  0
    6.4426    7.3689    0.0000 C   0  0
    5.7213    6.9567    0.0000 C   0  0
    5.0000    7.3689    0.0000 C   0  0
   19.2618   10.0196    0.0000 C   0  0
   18.5405    9.6064    0.0000 C   0  0
   17.8192   10.0196    0.0000 C   0  0
   17.0979    9.6064    0.0000 C   0  0
   16.3766   10.0196    0.0000 C   0  0
   15.6553    9.6064    0.0000 C   0  0
   14.9340   10.0196    0.0000 C   0  0
   14.2127    9.6064    0.0000 C   0  0
   13.4914    9.6064    0.0000 C   0  0
   12.7701   10.0196    0.0000 C   0  0
   12.0488    9.6064    0.0000 C   0  0
   11.3275    9.6064    0.0000 C   0  0
   10.6062   10.0196    0.0000 C   0  0
    9.8849    9.6064    0.0000 C   0  0
    9.1635    9.6064    0.0000 C   0  0
    8.4422   10.0196    0.0000 C   0  0
    7.7209    9.6064    0.0000 C   0  0
    6.9996   10.0196    0.0000 C   0  0
    6.2783    9.6064    0.0000 C   0  0
    5.5570   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010520

> <Synonyms>
LMGL03010520

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010520

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23260

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8428    7.3692    0.0000 C   0  0
   18.1268    6.9570    0.0000 C   0  0  1  0  0  0
   17.4111    7.3692    0.0000 C   0  0
   16.6951    6.9570    0.0000 O   0  0
   15.9794    7.3692    0.0000 C   0  0
   15.9794    8.1965    0.0000 O   0  0
   17.7131    6.2412    0.0000 O   0  0
   16.9973    5.8275    0.0000 C   0  0
   16.9973    5.0000    0.0000 O   0  0
   16.2816    6.2412    0.0000 C   0  0
   15.2637    6.9570    0.0000 C   0  0
   18.8428    8.1958    0.0000 O   0  0
   19.4272    8.7803    0.0000 C   0  0
   19.4272    9.6069    0.0000 C   0  0
   20.1431    8.3669    0.0000 O   0  0
   15.5603    5.8275    0.0000 C   0  0
   14.8389    6.2412    0.0000 C   0  0
   14.1176    5.8275    0.0000 C   0  0
   13.3962    6.2412    0.0000 C   0  0
   12.6748    5.8275    0.0000 C   0  0
   11.9534    6.2412    0.0000 C   0  0
   11.2320    5.8275    0.0000 C   0  0
   10.5106    5.8275    0.0000 C   0  0
    9.7892    6.2412    0.0000 C   0  0
    9.0678    5.8275    0.0000 C   0  0
    8.3464    6.2412    0.0000 C   0  0
    7.6251    5.8275    0.0000 C   0  0
    6.9037    6.2412    0.0000 C   0  0
    6.1823    5.8275    0.0000 C   0  0
    5.4609    6.2412    0.0000 C   0  0
   14.5424    7.3692    0.0000 C   0  0
   13.8210    6.9570    0.0000 C   0  0
   13.0996    7.3692    0.0000 C   0  0
   12.3782    6.9570    0.0000 C   0  0
   11.6568    7.3692    0.0000 C   0  0
   10.9354    6.9570    0.0000 C   0  0
   10.2140    7.3692    0.0000 C   0  0
    9.4927    6.9570    0.0000 C   0  0
    8.7713    7.3692    0.0000 C   0  0
    8.0499    6.9570    0.0000 C   0  0
    7.3285    7.3692    0.0000 C   0  0
    6.6071    6.9570    0.0000 C   0  0
    5.8857    7.3692    0.0000 C   0  0
    5.1643    6.9570    0.0000 C   0  0
   18.7064   10.0202    0.0000 C   0  0
   17.9850    9.6070    0.0000 C   0  0
   17.2636   10.0202    0.0000 C   0  0
   16.5422    9.6070    0.0000 C   0  0
   15.8208   10.0202    0.0000 C   0  0
   15.0995    9.6070    0.0000 C   0  0
   14.3781   10.0202    0.0000 C   0  0
   13.6567    9.6070    0.0000 C   0  0
   12.9353   10.0202    0.0000 C   0  0
   12.2139    9.6070    0.0000 C   0  0
   11.4925   10.0202    0.0000 C   0  0
   10.7711   10.0202    0.0000 C   0  0
   10.0497    9.6070    0.0000 C   0  0
    9.3283   10.0202    0.0000 C   0  0
    8.6069   10.0202    0.0000 C   0  0
    7.8856    9.6070    0.0000 C   0  0
    7.1642   10.0202    0.0000 C   0  0
    6.4428    9.6070    0.0000 C   0  0
    5.7214   10.0202    0.0000 C   0  0
    5.0000    9.6070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010521

> <Synonyms>
LMGL03010521

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010521

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23261

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8426    7.3691    0.0000 C   0  0
   18.1266    6.9569    0.0000 C   0  0  1  0  0  0
   17.4109    7.3691    0.0000 C   0  0
   16.6950    6.9569    0.0000 O   0  0
   15.9793    7.3691    0.0000 C   0  0
   15.9793    8.1964    0.0000 O   0  0
   17.7129    6.2412    0.0000 O   0  0
   16.9971    5.8275    0.0000 C   0  0
   16.9971    5.0000    0.0000 O   0  0
   16.2815    6.2412    0.0000 C   0  0
   15.2635    6.9569    0.0000 C   0  0
   18.8426    8.1957    0.0000 O   0  0
   19.4270    8.7802    0.0000 C   0  0
   19.4270    9.6068    0.0000 C   0  0
   20.1428    8.3668    0.0000 O   0  0
   15.5602    5.8275    0.0000 C   0  0
   14.8388    6.2412    0.0000 C   0  0
   14.1174    5.8275    0.0000 C   0  0
   13.3961    6.2412    0.0000 C   0  0
   12.6747    5.8275    0.0000 C   0  0
   11.9533    6.2412    0.0000 C   0  0
   11.2319    5.8275    0.0000 C   0  0
   10.5105    6.2412    0.0000 C   0  0
    9.7892    5.8275    0.0000 C   0  0
    9.0678    6.2412    0.0000 C   0  0
    8.3464    5.8275    0.0000 C   0  0
    7.6250    6.2412    0.0000 C   0  0
    6.9036    5.8275    0.0000 C   0  0
    6.1823    6.2412    0.0000 C   0  0
    5.4609    5.8275    0.0000 C   0  0
   14.5422    7.3691    0.0000 C   0  0
   13.8209    6.9569    0.0000 C   0  0
   13.0995    7.3691    0.0000 C   0  0
   12.3781    6.9569    0.0000 C   0  0
   11.6567    7.3691    0.0000 C   0  0
   10.9353    6.9569    0.0000 C   0  0
   10.2140    7.3691    0.0000 C   0  0
    9.4926    7.3691    0.0000 C   0  0
    8.7712    6.9569    0.0000 C   0  0
    8.0498    7.3691    0.0000 C   0  0
    7.3285    6.9569    0.0000 C   0  0
    6.6071    7.3691    0.0000 C   0  0
    5.8857    6.9569    0.0000 C   0  0
    5.1643    7.3691    0.0000 C   0  0
   18.7062   10.0201    0.0000 C   0  0
   17.9848    9.6069    0.0000 C   0  0
   17.2634   10.0201    0.0000 C   0  0
   16.5421    9.6069    0.0000 C   0  0
   15.8207   10.0201    0.0000 C   0  0
   15.0993    9.6069    0.0000 C   0  0
   14.3779   10.0201    0.0000 C   0  0
   13.6565    9.6069    0.0000 C   0  0
   12.9352   10.0201    0.0000 C   0  0
   12.2138    9.6069    0.0000 C   0  0
   11.4924   10.0201    0.0000 C   0  0
   10.7710   10.0201    0.0000 C   0  0
   10.0497    9.6069    0.0000 C   0  0
    9.3283   10.0201    0.0000 C   0  0
    8.6069   10.0201    0.0000 C   0  0
    7.8855    9.6069    0.0000 C   0  0
    7.1641   10.0201    0.0000 C   0  0
    6.4428    9.6069    0.0000 C   0  0
    5.7214   10.0201    0.0000 C   0  0
    5.0000    9.6069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010522

> <Synonyms>
LMGL03010522

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010522

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23262

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8716    7.3741    0.0000 C   0  0
   18.1541    6.9610    0.0000 C   0  0  1  0  0  0
   17.4369    7.3741    0.0000 C   0  0
   16.7195    6.9610    0.0000 O   0  0
   16.0023    7.3741    0.0000 C   0  0
   16.0023    8.2031    0.0000 O   0  0
   17.7396    6.2438    0.0000 O   0  0
   17.0223    5.8292    0.0000 C   0  0
   17.0223    5.0000    0.0000 O   0  0
   16.3051    6.2438    0.0000 C   0  0
   15.2850    6.9610    0.0000 C   0  0
   18.8716    8.2024    0.0000 O   0  0
   19.4572    8.7882    0.0000 C   0  0
   19.4572    9.6165    0.0000 C   0  0
   20.1746    8.3739    0.0000 O   0  0
   15.5823    5.8292    0.0000 C   0  0
   14.8594    6.2438    0.0000 C   0  0
   14.1365    5.8292    0.0000 C   0  0
   13.4137    6.2438    0.0000 C   0  0
   12.6908    5.8292    0.0000 C   0  0
   11.9679    6.2438    0.0000 C   0  0
   11.2450    5.8292    0.0000 C   0  0
   10.5221    6.2438    0.0000 C   0  0
    9.7992    5.8292    0.0000 C   0  0
    9.0763    6.2438    0.0000 C   0  0
    8.3534    5.8292    0.0000 C   0  0
    7.6305    6.2438    0.0000 C   0  0
    6.9076    5.8292    0.0000 C   0  0
    6.1847    6.2438    0.0000 C   0  0
    5.4618    5.8292    0.0000 C   0  0
   14.5622    7.3741    0.0000 C   0  0
   13.8394    6.9610    0.0000 C   0  0
   13.1165    7.3741    0.0000 C   0  0
   12.3936    6.9610    0.0000 C   0  0
   11.6707    7.3741    0.0000 C   0  0
   10.9478    6.9610    0.0000 C   0  0
   10.2249    7.3741    0.0000 C   0  0
    9.5020    6.9610    0.0000 C   0  0
    8.7791    7.3741    0.0000 C   0  0
    8.0562    6.9610    0.0000 C   0  0
    7.3333    7.3741    0.0000 C   0  0
    6.6104    6.9610    0.0000 C   0  0
    5.8875    7.3741    0.0000 C   0  0
    5.1647    6.9610    0.0000 C   0  0
   18.7349   10.0306    0.0000 C   0  0
   18.0120    9.6166    0.0000 C   0  0
   17.2892   10.0306    0.0000 C   0  0
   16.5663    9.6166    0.0000 C   0  0
   15.8434   10.0306    0.0000 C   0  0
   15.1205   10.0306    0.0000 C   0  0
   14.3976    9.6166    0.0000 C   0  0
   13.6747   10.0306    0.0000 C   0  0
   12.9518   10.0306    0.0000 C   0  0
   12.2289    9.6166    0.0000 C   0  0
   11.5060   10.0306    0.0000 C   0  0
   10.7831   10.0306    0.0000 C   0  0
   10.0602    9.6166    0.0000 C   0  0
    9.3373   10.0306    0.0000 C   0  0
    8.6145   10.0306    0.0000 C   0  0
    7.8916    9.6166    0.0000 C   0  0
    7.1687   10.0306    0.0000 C   0  0
    6.4458    9.6166    0.0000 C   0  0
    5.7229   10.0306    0.0000 C   0  0
    5.0000    9.6166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010523

> <Synonyms>
LMGL03010523

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010523

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23263

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9328    7.3846    0.0000 C   0  0
   18.2122    6.9697    0.0000 C   0  0  1  0  0  0
   17.4918    7.3846    0.0000 C   0  0
   16.7712    6.9697    0.0000 O   0  0
   16.0509    7.3846    0.0000 C   0  0
   16.0509    8.2173    0.0000 O   0  0
   17.7958    6.2493    0.0000 O   0  0
   17.0754    5.8329    0.0000 C   0  0
   17.0754    5.0000    0.0000 O   0  0
   16.3550    6.2493    0.0000 C   0  0
   15.3304    6.9697    0.0000 C   0  0
   18.9328    8.2165    0.0000 O   0  0
   19.5210    8.8049    0.0000 C   0  0
   19.5210    9.6368    0.0000 C   0  0
   20.2416    8.3888    0.0000 O   0  0
   15.6290    5.8329    0.0000 C   0  0
   14.9030    6.2493    0.0000 C   0  0
   14.1769    5.8329    0.0000 C   0  0
   13.4508    6.2493    0.0000 C   0  0
   12.7247    5.8329    0.0000 C   0  0
   11.9986    6.2493    0.0000 C   0  0
   11.2725    5.8329    0.0000 C   0  0
   10.5465    5.8329    0.0000 C   0  0
    9.8204    6.2493    0.0000 C   0  0
    9.0943    5.8329    0.0000 C   0  0
    8.3682    6.2493    0.0000 C   0  0
    7.6421    5.8329    0.0000 C   0  0
    6.9161    6.2493    0.0000 C   0  0
    6.1900    5.8329    0.0000 C   0  0
   14.6045    7.3846    0.0000 C   0  0
   13.8784    6.9697    0.0000 C   0  0
   13.1523    7.3846    0.0000 C   0  0
   12.4262    6.9697    0.0000 C   0  0
   11.7001    7.3846    0.0000 C   0  0
   10.9740    6.9697    0.0000 C   0  0
   10.2480    7.3846    0.0000 C   0  0
    9.5219    7.3846    0.0000 C   0  0
    8.7958    6.9697    0.0000 C   0  0
    8.0697    7.3846    0.0000 C   0  0
    7.3436    6.9697    0.0000 C   0  0
    6.6176    7.3846    0.0000 C   0  0
    5.8915    6.9697    0.0000 C   0  0
    5.1654    7.3846    0.0000 C   0  0
   18.7956   10.0528    0.0000 C   0  0
   18.0695    9.6369    0.0000 C   0  0
   17.3434   10.0528    0.0000 C   0  0
   16.6173    9.6369    0.0000 C   0  0
   15.8912   10.0528    0.0000 C   0  0
   15.1652   10.0528    0.0000 C   0  0
   14.4391    9.6369    0.0000 C   0  0
   13.7130   10.0528    0.0000 C   0  0
   12.9869   10.0528    0.0000 C   0  0
   12.2608    9.6369    0.0000 C   0  0
   11.5347   10.0528    0.0000 C   0  0
   10.8087   10.0528    0.0000 C   0  0
   10.0826    9.6369    0.0000 C   0  0
    9.3565   10.0528    0.0000 C   0  0
    8.6304   10.0528    0.0000 C   0  0
    7.9043    9.6369    0.0000 C   0  0
    7.1782   10.0528    0.0000 C   0  0
    6.4522    9.6369    0.0000 C   0  0
    5.7261   10.0528    0.0000 C   0  0
    5.0000    9.6369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010524

> <Synonyms>
LMGL03010524

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010524

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23264

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9330    7.3846    0.0000 C   0  0
   18.2123    6.9697    0.0000 C   0  0  1  0  0  0
   17.4920    7.3846    0.0000 C   0  0
   16.7713    6.9697    0.0000 O   0  0
   16.0510    7.3846    0.0000 C   0  0
   16.0510    8.2173    0.0000 O   0  0
   17.7959    6.2493    0.0000 O   0  0
   17.0755    5.8329    0.0000 C   0  0
   17.0755    5.0000    0.0000 O   0  0
   16.3551    6.2493    0.0000 C   0  0
   15.3305    6.9697    0.0000 C   0  0
   18.9330    8.2166    0.0000 O   0  0
   19.5212    8.8049    0.0000 C   0  0
   19.5212    9.6369    0.0000 C   0  0
   20.2417    8.3888    0.0000 O   0  0
   15.6291    5.8329    0.0000 C   0  0
   14.9031    6.2493    0.0000 C   0  0
   14.1770    5.8329    0.0000 C   0  0
   13.4509    6.2493    0.0000 C   0  0
   12.7248    5.8329    0.0000 C   0  0
   11.9987    6.2493    0.0000 C   0  0
   11.2726    5.8329    0.0000 C   0  0
   10.5465    5.8329    0.0000 C   0  0
    9.8204    6.2493    0.0000 C   0  0
    9.0943    5.8329    0.0000 C   0  0
    8.3682    6.2493    0.0000 C   0  0
    7.6422    5.8329    0.0000 C   0  0
    6.9161    6.2493    0.0000 C   0  0
    6.1900    5.8329    0.0000 C   0  0
   14.6046    7.3846    0.0000 C   0  0
   13.8785    6.9697    0.0000 C   0  0
   13.1524    7.3846    0.0000 C   0  0
   12.4263    6.9697    0.0000 C   0  0
   11.7002    7.3846    0.0000 C   0  0
   10.9741    6.9697    0.0000 C   0  0
   10.2480    7.3846    0.0000 C   0  0
    9.5219    6.9697    0.0000 C   0  0
    8.7958    7.3846    0.0000 C   0  0
    8.0697    6.9697    0.0000 C   0  0
    7.3437    7.3846    0.0000 C   0  0
    6.6176    6.9697    0.0000 C   0  0
    5.8915    7.3846    0.0000 C   0  0
    5.1654    6.9697    0.0000 C   0  0
   18.7957   10.0529    0.0000 C   0  0
   18.0696    9.6370    0.0000 C   0  0
   17.3435   10.0529    0.0000 C   0  0
   16.6174    9.6370    0.0000 C   0  0
   15.8913   10.0529    0.0000 C   0  0
   15.1653   10.0529    0.0000 C   0  0
   14.4392    9.6370    0.0000 C   0  0
   13.7131   10.0529    0.0000 C   0  0
   12.9870   10.0529    0.0000 C   0  0
   12.2609    9.6370    0.0000 C   0  0
   11.5348   10.0529    0.0000 C   0  0
   10.8087   10.0529    0.0000 C   0  0
   10.0826    9.6370    0.0000 C   0  0
    9.3565   10.0529    0.0000 C   0  0
    8.6304   10.0529    0.0000 C   0  0
    7.9044    9.6370    0.0000 C   0  0
    7.1783   10.0529    0.0000 C   0  0
    6.4522   10.0529    0.0000 C   0  0
    5.7261    9.6370    0.0000 C   0  0
    5.0000   10.0529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010525

> <Synonyms>
LMGL03010525

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010525

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23265

> <Molecular_Formula>
C57H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.73634

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.3174    7.3999    0.0000 C   0  0
   19.5922    6.9824    0.0000 C   0  0  1  0  0  0
   18.8672    7.3999    0.0000 C   0  0
   18.1419    6.9824    0.0000 O   0  0
   17.4170    7.3999    0.0000 C   0  0
   17.4170    8.2379    0.0000 O   0  0
   19.1731    6.2573    0.0000 O   0  0
   18.4480    5.8382    0.0000 C   0  0
   18.4480    5.0000    0.0000 O   0  0
   17.7231    6.2573    0.0000 C   0  0
   16.6919    6.9824    0.0000 C   0  0
   20.3174    8.2372    0.0000 O   0  0
   20.9095    8.8293    0.0000 C   0  0
   20.9095    9.6667    0.0000 C   0  0
   21.6346    8.4106    0.0000 O   0  0
   16.9924    5.8382    0.0000 C   0  0
   16.2617    6.2573    0.0000 C   0  0
   15.5309    5.8382    0.0000 C   0  0
   14.8002    6.2573    0.0000 C   0  0
   14.0694    5.8382    0.0000 C   0  0
   13.3387    6.2573    0.0000 C   0  0
   12.6079    5.8382    0.0000 C   0  0
   11.8772    5.8382    0.0000 C   0  0
   11.1464    6.2573    0.0000 C   0  0
   10.4157    5.8382    0.0000 C   0  0
    9.6849    5.8382    0.0000 C   0  0
    8.9542    6.2573    0.0000 C   0  0
    8.2234    5.8382    0.0000 C   0  0
    7.4927    5.8382    0.0000 C   0  0
    6.7619    6.2573    0.0000 C   0  0
    6.0312    5.8382    0.0000 C   0  0
   15.9613    7.3999    0.0000 C   0  0
   15.2305    6.9824    0.0000 C   0  0
   14.4998    7.3999    0.0000 C   0  0
   13.7690    6.9824    0.0000 C   0  0
   13.0383    7.3999    0.0000 C   0  0
   12.3075    6.9824    0.0000 C   0  0
   11.5768    7.3999    0.0000 C   0  0
   10.8460    7.3999    0.0000 C   0  0
   10.1153    6.9824    0.0000 C   0  0
    9.3845    7.3999    0.0000 C   0  0
    8.6538    7.3999    0.0000 C   0  0
    7.9230    6.9824    0.0000 C   0  0
    7.1923    7.3999    0.0000 C   0  0
    6.4615    7.3999    0.0000 C   0  0
    5.7308    6.9824    0.0000 C   0  0
    5.0000    7.3999    0.0000 C   0  0
   20.1793   10.0853    0.0000 C   0  0
   19.4486    9.6668    0.0000 C   0  0
   18.7178   10.0853    0.0000 C   0  0
   17.9871    9.6668    0.0000 C   0  0
   17.2563   10.0853    0.0000 C   0  0
   16.5256    9.6668    0.0000 C   0  0
   15.7948   10.0853    0.0000 C   0  0
   15.0641   10.0853    0.0000 C   0  0
   14.3333    9.6668    0.0000 C   0  0
   13.6026   10.0853    0.0000 C   0  0
   12.8718   10.0853    0.0000 C   0  0
   12.1411    9.6668    0.0000 C   0  0
   11.4103   10.0853    0.0000 C   0  0
   10.6796   10.0853    0.0000 C   0  0
    9.9488    9.6668    0.0000 C   0  0
    9.2181   10.0853    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010527

> <Synonyms>
LMGL03010527

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010527

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23266

> <Molecular_Formula>
C57H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.68939

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.0576    7.3592    0.0000 C   0  0
   19.3447    6.9487    0.0000 C   0  0  1  0  0  0
   18.6320    7.3592    0.0000 C   0  0
   17.9190    6.9487    0.0000 O   0  0
   17.2063    7.3592    0.0000 C   0  0
   17.2063    8.1830    0.0000 O   0  0
   18.9327    6.2360    0.0000 O   0  0
   18.2199    5.8240    0.0000 C   0  0
   18.2199    5.0000    0.0000 O   0  0
   17.5073    6.2360    0.0000 C   0  0
   16.4936    6.9487    0.0000 C   0  0
   20.0576    8.1823    0.0000 O   0  0
   20.6396    8.7644    0.0000 C   0  0
   20.6396    9.5875    0.0000 C   0  0
   21.3525    8.3527    0.0000 O   0  0
   16.7890    5.8240    0.0000 C   0  0
   16.0707    6.2360    0.0000 C   0  0
   15.3523    5.8240    0.0000 C   0  0
   14.6339    6.2360    0.0000 C   0  0
   13.9156    5.8240    0.0000 C   0  0
   13.1972    6.2360    0.0000 C   0  0
   12.4789    5.8240    0.0000 C   0  0
   11.7605    6.2360    0.0000 C   0  0
   11.0422    5.8240    0.0000 C   0  0
   10.3238    6.2360    0.0000 C   0  0
    9.6055    5.8240    0.0000 C   0  0
    8.8871    6.2360    0.0000 C   0  0
    8.1687    5.8240    0.0000 C   0  0
    7.4504    6.2360    0.0000 C   0  0
    6.7320    5.8240    0.0000 C   0  0
    6.0137    6.2360    0.0000 C   0  0
    5.2953    5.8240    0.0000 C   0  0
   15.7753    7.3592    0.0000 C   0  0
   15.0570    6.9487    0.0000 C   0  0
   14.3386    7.3592    0.0000 C   0  0
   13.6203    6.9487    0.0000 C   0  0
   12.9019    7.3592    0.0000 C   0  0
   12.1836    6.9487    0.0000 C   0  0
   11.4652    7.3592    0.0000 C   0  0
   10.7468    7.3592    0.0000 C   0  0
   10.0285    6.9487    0.0000 C   0  0
    9.3101    7.3592    0.0000 C   0  0
    8.5918    6.9487    0.0000 C   0  0
    7.8734    7.3592    0.0000 C   0  0
    7.1551    6.9487    0.0000 C   0  0
    6.4367    7.3592    0.0000 C   0  0
    5.7184    6.9487    0.0000 C   0  0
    5.0000    7.3592    0.0000 C   0  0
   19.9218    9.9991    0.0000 C   0  0
   19.2035    9.5876    0.0000 C   0  0
   18.4851    9.9991    0.0000 C   0  0
   17.7668    9.5876    0.0000 C   0  0
   17.0484    9.9991    0.0000 C   0  0
   16.3301    9.5876    0.0000 C   0  0
   15.6117    9.9991    0.0000 C   0  0
   14.8933    9.5876    0.0000 C   0  0
   14.1750    9.9991    0.0000 C   0  0
   13.4566    9.5876    0.0000 C   0  0
   12.7383    9.9991    0.0000 C   0  0
   12.0199    9.5876    0.0000 C   0  0
   11.3016    9.9991    0.0000 C   0  0
   10.5832    9.5876    0.0000 C   0  0
    9.8649    9.9991    0.0000 C   0  0
    9.1465    9.5876    0.0000 C   0  0
    8.4282    9.9991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010528

> <Synonyms>
LMGL03010528

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010528

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23267

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1845    7.3791    0.0000 C   0  0
   19.4656    6.9652    0.0000 C   0  0  1  0  0  0
   18.7469    7.3791    0.0000 C   0  0
   18.0279    6.9652    0.0000 O   0  0
   17.3092    7.3791    0.0000 C   0  0
   17.3092    8.2098    0.0000 O   0  0
   19.0501    6.2464    0.0000 O   0  0
   18.3314    5.8310    0.0000 C   0  0
   18.3314    5.0000    0.0000 O   0  0
   17.6127    6.2464    0.0000 C   0  0
   16.5905    6.9652    0.0000 C   0  0
   20.1845    8.2091    0.0000 O   0  0
   20.7714    8.7961    0.0000 C   0  0
   20.7714    9.6262    0.0000 C   0  0
   21.4903    8.3810    0.0000 O   0  0
   16.8884    5.8310    0.0000 C   0  0
   16.1640    6.2464    0.0000 C   0  0
   15.4396    5.8310    0.0000 C   0  0
   14.7151    6.2464    0.0000 C   0  0
   13.9907    5.8310    0.0000 C   0  0
   13.2663    6.2464    0.0000 C   0  0
   12.5419    5.8310    0.0000 C   0  0
   11.8175    5.8310    0.0000 C   0  0
   11.0931    6.2464    0.0000 C   0  0
   10.3687    5.8310    0.0000 C   0  0
    9.6443    5.8310    0.0000 C   0  0
    8.9199    6.2464    0.0000 C   0  0
    8.1955    5.8310    0.0000 C   0  0
    7.4710    5.8310    0.0000 C   0  0
    6.7466    6.2464    0.0000 C   0  0
    6.0222    5.8310    0.0000 C   0  0
   15.8661    7.3791    0.0000 C   0  0
   15.1417    6.9652    0.0000 C   0  0
   14.4173    7.3791    0.0000 C   0  0
   13.6929    6.9652    0.0000 C   0  0
   12.9685    7.3791    0.0000 C   0  0
   12.2441    6.9652    0.0000 C   0  0
   11.5197    7.3791    0.0000 C   0  0
   10.7953    7.3791    0.0000 C   0  0
   10.0709    6.9652    0.0000 C   0  0
    9.3465    7.3791    0.0000 C   0  0
    8.6220    7.3791    0.0000 C   0  0
    7.8976    6.9652    0.0000 C   0  0
    7.1732    7.3791    0.0000 C   0  0
    6.4488    6.9652    0.0000 C   0  0
    5.7244    7.3791    0.0000 C   0  0
    5.0000    6.9652    0.0000 C   0  0
   20.0476   10.0412    0.0000 C   0  0
   19.3232    9.6263    0.0000 C   0  0
   18.5988   10.0412    0.0000 C   0  0
   17.8744    9.6263    0.0000 C   0  0
   17.1500   10.0412    0.0000 C   0  0
   16.4256    9.6263    0.0000 C   0  0
   15.7011   10.0412    0.0000 C   0  0
   14.9767    9.6263    0.0000 C   0  0
   14.2523   10.0412    0.0000 C   0  0
   13.5279    9.6263    0.0000 C   0  0
   12.8035   10.0412    0.0000 C   0  0
   12.0791    9.6263    0.0000 C   0  0
   11.3547   10.0412    0.0000 C   0  0
   10.6303    9.6263    0.0000 C   0  0
    9.9059   10.0412    0.0000 C   0  0
    9.1815    9.6263    0.0000 C   0  0
    8.4570   10.0412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010529

> <Synonyms>
LMGL03010529

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010529

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23268

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5107    7.3638    0.0000 C   0  0
   19.7963    6.9525    0.0000 C   0  0  1  0  0  0
   19.0823    7.3638    0.0000 C   0  0
   18.3679    6.9525    0.0000 O   0  0
   17.6539    7.3638    0.0000 C   0  0
   17.6539    8.1892    0.0000 O   0  0
   19.3836    6.2384    0.0000 O   0  0
   18.6694    5.8256    0.0000 C   0  0
   18.6694    5.0000    0.0000 O   0  0
   17.9554    6.2384    0.0000 C   0  0
   16.9397    6.9525    0.0000 C   0  0
   20.5107    8.1885    0.0000 O   0  0
   21.0938    8.7717    0.0000 C   0  0
   21.0938    9.5964    0.0000 C   0  0
   21.8080    8.3592    0.0000 O   0  0
   17.2357    5.8256    0.0000 C   0  0
   16.5160    6.2384    0.0000 C   0  0
   15.7962    5.8256    0.0000 C   0  0
   15.0765    6.2384    0.0000 C   0  0
   14.3567    5.8256    0.0000 C   0  0
   13.6370    6.2384    0.0000 C   0  0
   12.9172    5.8256    0.0000 C   0  0
   12.1975    6.2384    0.0000 C   0  0
   11.4777    5.8256    0.0000 C   0  0
   10.7580    6.2384    0.0000 C   0  0
   10.0382    5.8256    0.0000 C   0  0
    9.3185    6.2384    0.0000 C   0  0
    8.5987    5.8256    0.0000 C   0  0
    7.8790    6.2384    0.0000 C   0  0
    7.1592    5.8256    0.0000 C   0  0
    6.4395    6.2384    0.0000 C   0  0
    5.7197    5.8256    0.0000 C   0  0
    5.0000    6.2384    0.0000 C   0  0
   16.2201    7.3638    0.0000 C   0  0
   15.5003    6.9525    0.0000 C   0  0
   14.7806    7.3638    0.0000 C   0  0
   14.0608    6.9525    0.0000 C   0  0
   13.3411    7.3638    0.0000 C   0  0
   12.6213    6.9525    0.0000 C   0  0
   11.9016    7.3638    0.0000 C   0  0
   11.1818    7.3638    0.0000 C   0  0
   10.4621    6.9525    0.0000 C   0  0
    9.7423    7.3638    0.0000 C   0  0
    9.0226    7.3638    0.0000 C   0  0
    8.3028    6.9525    0.0000 C   0  0
    7.5831    7.3638    0.0000 C   0  0
    6.8633    6.9525    0.0000 C   0  0
    6.1436    7.3638    0.0000 C   0  0
   20.3746   10.0087    0.0000 C   0  0
   19.6549    9.5965    0.0000 C   0  0
   18.9351   10.0087    0.0000 C   0  0
   18.2154    9.5965    0.0000 C   0  0
   17.4956   10.0087    0.0000 C   0  0
   16.7759    9.5965    0.0000 C   0  0
   16.0561   10.0087    0.0000 C   0  0
   15.3364    9.5965    0.0000 C   0  0
   14.6166   10.0087    0.0000 C   0  0
   13.8969    9.5965    0.0000 C   0  0
   13.1771   10.0087    0.0000 C   0  0
   12.4574    9.5965    0.0000 C   0  0
   11.7376   10.0087    0.0000 C   0  0
   11.0179    9.5965    0.0000 C   0  0
   10.2981   10.0087    0.0000 C   0  0
    9.5784    9.5965    0.0000 C   0  0
    8.8587   10.0087    0.0000 C   0  0
    8.1389    9.5965    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010530

> <Synonyms>
LMGL03010530

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010530

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23269

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0268    7.3544    0.0000 C   0  0
   19.3152    6.9447    0.0000 C   0  0  1  0  0  0
   18.6040    7.3544    0.0000 C   0  0
   17.8925    6.9447    0.0000 O   0  0
   17.1813    7.3544    0.0000 C   0  0
   17.1813    8.1765    0.0000 O   0  0
   18.9041    6.2334    0.0000 O   0  0
   18.1928    5.8223    0.0000 C   0  0
   18.1928    5.0000    0.0000 O   0  0
   17.4816    6.2334    0.0000 C   0  0
   16.4700    6.9447    0.0000 C   0  0
   20.0268    8.1758    0.0000 O   0  0
   20.6075    8.7567    0.0000 C   0  0
   20.6075    9.5781    0.0000 C   0  0
   21.3189    8.3458    0.0000 O   0  0
   16.7648    5.8223    0.0000 C   0  0
   16.0480    6.2334    0.0000 C   0  0
   15.3311    5.8223    0.0000 C   0  0
   14.6142    6.2334    0.0000 C   0  0
   13.8973    5.8223    0.0000 C   0  0
   13.1804    6.2334    0.0000 C   0  0
   12.4635    5.8223    0.0000 C   0  0
   11.7467    6.2334    0.0000 C   0  0
   11.0298    5.8223    0.0000 C   0  0
   10.3129    6.2334    0.0000 C   0  0
    9.5960    5.8223    0.0000 C   0  0
    8.8791    6.2334    0.0000 C   0  0
    8.1622    5.8223    0.0000 C   0  0
    7.4454    6.2334    0.0000 C   0  0
    6.7285    5.8223    0.0000 C   0  0
    6.0116    6.2334    0.0000 C   0  0
    5.2947    5.8223    0.0000 C   0  0
   15.7532    7.3544    0.0000 C   0  0
   15.0364    6.9447    0.0000 C   0  0
   14.3195    7.3544    0.0000 C   0  0
   13.6026    6.9447    0.0000 C   0  0
   12.8857    7.3544    0.0000 C   0  0
   12.1688    6.9447    0.0000 C   0  0
   11.4519    7.3544    0.0000 C   0  0
   10.7351    6.9447    0.0000 C   0  0
   10.0182    7.3544    0.0000 C   0  0
    9.3013    6.9447    0.0000 C   0  0
    8.5844    7.3544    0.0000 C   0  0
    7.8675    6.9447    0.0000 C   0  0
    7.1506    7.3544    0.0000 C   0  0
    6.4338    6.9447    0.0000 C   0  0
    5.7169    7.3544    0.0000 C   0  0
    5.0000    6.9447    0.0000 C   0  0
   19.8912    9.9888    0.0000 C   0  0
   19.1744    9.5782    0.0000 C   0  0
   18.4575    9.9888    0.0000 C   0  0
   17.7406    9.5782    0.0000 C   0  0
   17.0237    9.9888    0.0000 C   0  0
   16.3068    9.5782    0.0000 C   0  0
   15.5899    9.9888    0.0000 C   0  0
   14.8731    9.5782    0.0000 C   0  0
   14.1562    9.9888    0.0000 C   0  0
   13.4393    9.5782    0.0000 C   0  0
   12.7224    9.9888    0.0000 C   0  0
   12.0055    9.5782    0.0000 C   0  0
   11.2887    9.9888    0.0000 C   0  0
   10.5718    9.5782    0.0000 C   0  0
    9.8549    9.9888    0.0000 C   0  0
    9.1380    9.5782    0.0000 C   0  0
    8.4211    9.9888    0.0000 C   0  0
    7.7042    9.5782    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010531

> <Synonyms>
LMGL03010531

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010531

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23270

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1507    7.3738    0.0000 C   0  0
   19.4333    6.9608    0.0000 C   0  0  1  0  0  0
   18.7163    7.3738    0.0000 C   0  0
   17.9989    6.9608    0.0000 O   0  0
   17.2818    7.3738    0.0000 C   0  0
   17.2818    8.2027    0.0000 O   0  0
   19.0188    6.2436    0.0000 O   0  0
   18.3017    5.8291    0.0000 C   0  0
   18.3017    5.0000    0.0000 O   0  0
   17.5846    6.2436    0.0000 C   0  0
   16.5646    6.9608    0.0000 C   0  0
   20.1507    8.2020    0.0000 O   0  0
   20.7363    8.7877    0.0000 C   0  0
   20.7363    9.6159    0.0000 C   0  0
   21.4535    8.3734    0.0000 O   0  0
   16.8619    5.8291    0.0000 C   0  0
   16.1391    6.2436    0.0000 C   0  0
   15.4163    5.8291    0.0000 C   0  0
   14.6935    6.2436    0.0000 C   0  0
   13.9707    5.8291    0.0000 C   0  0
   13.2479    6.2436    0.0000 C   0  0
   12.5251    5.8291    0.0000 C   0  0
   11.8023    5.8291    0.0000 C   0  0
   11.0795    6.2436    0.0000 C   0  0
   10.3567    5.8291    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    6.2436    0.0000 C   0  0
    8.1883    5.8291    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
   15.8419    7.3738    0.0000 C   0  0
   15.1191    6.9608    0.0000 C   0  0
   14.3963    7.3738    0.0000 C   0  0
   13.6736    6.9608    0.0000 C   0  0
   12.9508    7.3738    0.0000 C   0  0
   12.2280    6.9608    0.0000 C   0  0
   11.5052    7.3738    0.0000 C   0  0
   10.7824    7.3738    0.0000 C   0  0
   10.0596    6.9608    0.0000 C   0  0
    9.3368    7.3738    0.0000 C   0  0
    8.6140    6.9608    0.0000 C   0  0
    7.8912    7.3738    0.0000 C   0  0
    7.1684    6.9608    0.0000 C   0  0
    6.4456    7.3738    0.0000 C   0  0
    5.7228    6.9608    0.0000 C   0  0
    5.0000    7.3738    0.0000 C   0  0
   20.0141   10.0300    0.0000 C   0  0
   19.2913    9.6160    0.0000 C   0  0
   18.5685   10.0300    0.0000 C   0  0
   17.8457    9.6160    0.0000 C   0  0
   17.1229   10.0300    0.0000 C   0  0
   16.4001    9.6160    0.0000 C   0  0
   15.6773   10.0300    0.0000 C   0  0
   14.9545    9.6160    0.0000 C   0  0
   14.2317   10.0300    0.0000 C   0  0
   13.5089    9.6160    0.0000 C   0  0
   12.7861   10.0300    0.0000 C   0  0
   12.0633    9.6160    0.0000 C   0  0
   11.3405   10.0300    0.0000 C   0  0
   10.6177    9.6160    0.0000 C   0  0
    9.8949   10.0300    0.0000 C   0  0
    9.1721    9.6160    0.0000 C   0  0
    8.4493   10.0300    0.0000 C   0  0
    7.7265    9.6160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010532

> <Synonyms>
LMGL03010532

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010532

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23271

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5110    7.3638    0.0000 C   0  0
   19.7967    6.9526    0.0000 C   0  0  1  0  0  0
   19.0826    7.3638    0.0000 C   0  0
   18.3682    6.9526    0.0000 O   0  0
   17.6542    7.3638    0.0000 C   0  0
   17.6542    8.1893    0.0000 O   0  0
   19.3839    6.2384    0.0000 O   0  0
   18.6697    5.8256    0.0000 C   0  0
   18.6697    5.0000    0.0000 O   0  0
   17.9557    6.2384    0.0000 C   0  0
   16.9400    6.9526    0.0000 C   0  0
   20.5110    8.1886    0.0000 O   0  0
   21.0941    8.7718    0.0000 C   0  0
   21.0941    9.5965    0.0000 C   0  0
   21.8084    8.3593    0.0000 O   0  0
   17.2360    5.8256    0.0000 C   0  0
   16.5162    6.2384    0.0000 C   0  0
   15.7965    5.8256    0.0000 C   0  0
   15.0767    6.2384    0.0000 C   0  0
   14.3569    5.8256    0.0000 C   0  0
   13.6372    6.2384    0.0000 C   0  0
   12.9174    5.8256    0.0000 C   0  0
   12.1976    6.2384    0.0000 C   0  0
   11.4779    5.8256    0.0000 C   0  0
   10.7581    5.8256    0.0000 C   0  0
   10.0384    6.2384    0.0000 C   0  0
    9.3186    5.8256    0.0000 C   0  0
    8.5988    6.2384    0.0000 C   0  0
    7.8791    5.8256    0.0000 C   0  0
    7.1593    6.2384    0.0000 C   0  0
    6.4395    5.8256    0.0000 C   0  0
    5.7198    6.2384    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   16.2203    7.3638    0.0000 C   0  0
   15.5006    6.9526    0.0000 C   0  0
   14.7808    7.3638    0.0000 C   0  0
   14.0610    6.9526    0.0000 C   0  0
   13.3413    7.3638    0.0000 C   0  0
   12.6215    6.9526    0.0000 C   0  0
   11.9017    7.3638    0.0000 C   0  0
   11.1820    6.9526    0.0000 C   0  0
   10.4622    7.3638    0.0000 C   0  0
    9.7424    6.9526    0.0000 C   0  0
    9.0227    7.3638    0.0000 C   0  0
    8.3029    6.9526    0.0000 C   0  0
    7.5832    7.3638    0.0000 C   0  0
    6.8634    6.9526    0.0000 C   0  0
    6.1436    7.3638    0.0000 C   0  0
   20.3750   10.0089    0.0000 C   0  0
   19.6552    9.5966    0.0000 C   0  0
   18.9354   10.0089    0.0000 C   0  0
   18.2157    9.5966    0.0000 C   0  0
   17.4959   10.0089    0.0000 C   0  0
   16.7762    9.5966    0.0000 C   0  0
   16.0564   10.0089    0.0000 C   0  0
   15.3366    9.5966    0.0000 C   0  0
   14.6169   10.0089    0.0000 C   0  0
   13.8971   10.0089    0.0000 C   0  0
   13.1773    9.5966    0.0000 C   0  0
   12.4576   10.0089    0.0000 C   0  0
   11.7378    9.5966    0.0000 C   0  0
   11.0180   10.0089    0.0000 C   0  0
   10.2983    9.5966    0.0000 C   0  0
    9.5785   10.0089    0.0000 C   0  0
    8.8587    9.5966    0.0000 C   0  0
    8.1390   10.0089    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010534

> <Synonyms>
LMGL03010534

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010534

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23272

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5108    7.3638    0.0000 C   0  0
   19.7965    6.9525    0.0000 C   0  0  1  0  0  0
   19.0824    7.3638    0.0000 C   0  0
   18.3680    6.9525    0.0000 O   0  0
   17.6540    7.3638    0.0000 C   0  0
   17.6540    8.1892    0.0000 O   0  0
   19.3837    6.2384    0.0000 O   0  0
   18.6695    5.8256    0.0000 C   0  0
   18.6695    5.0000    0.0000 O   0  0
   17.9555    6.2384    0.0000 C   0  0
   16.9398    6.9525    0.0000 C   0  0
   20.5108    8.1885    0.0000 O   0  0
   21.0939    8.7717    0.0000 C   0  0
   21.0939    9.5964    0.0000 C   0  0
   21.8082    8.3593    0.0000 O   0  0
   17.2358    5.8256    0.0000 C   0  0
   16.5161    6.2384    0.0000 C   0  0
   15.7963    5.8256    0.0000 C   0  0
   15.0766    6.2384    0.0000 C   0  0
   14.3568    5.8256    0.0000 C   0  0
   13.6371    6.2384    0.0000 C   0  0
   12.9173    5.8256    0.0000 C   0  0
   12.1975    6.2384    0.0000 C   0  0
   11.4778    5.8256    0.0000 C   0  0
   10.7580    6.2384    0.0000 C   0  0
   10.0383    5.8256    0.0000 C   0  0
    9.3185    6.2384    0.0000 C   0  0
    8.5988    5.8256    0.0000 C   0  0
    7.8790    6.2384    0.0000 C   0  0
    7.1593    5.8256    0.0000 C   0  0
    6.4395    6.2384    0.0000 C   0  0
    5.7198    5.8256    0.0000 C   0  0
    5.0000    6.2384    0.0000 C   0  0
   16.2202    7.3638    0.0000 C   0  0
   15.5004    6.9525    0.0000 C   0  0
   14.7807    7.3638    0.0000 C   0  0
   14.0609    6.9525    0.0000 C   0  0
   13.3412    7.3638    0.0000 C   0  0
   12.6214    6.9525    0.0000 C   0  0
   11.9017    7.3638    0.0000 C   0  0
   11.1819    7.3638    0.0000 C   0  0
   10.4621    6.9525    0.0000 C   0  0
    9.7424    7.3638    0.0000 C   0  0
    9.0226    6.9525    0.0000 C   0  0
    8.3029    7.3638    0.0000 C   0  0
    7.5831    6.9525    0.0000 C   0  0
    6.8634    7.3638    0.0000 C   0  0
    6.1436    6.9525    0.0000 C   0  0
   20.3748   10.0088    0.0000 C   0  0
   19.6550    9.5965    0.0000 C   0  0
   18.9353   10.0088    0.0000 C   0  0
   18.2155    9.5965    0.0000 C   0  0
   17.4957   10.0088    0.0000 C   0  0
   16.7760    9.5965    0.0000 C   0  0
   16.0562   10.0088    0.0000 C   0  0
   15.3365    9.5965    0.0000 C   0  0
   14.6167   10.0088    0.0000 C   0  0
   13.8970   10.0088    0.0000 C   0  0
   13.1772    9.5965    0.0000 C   0  0
   12.4575   10.0088    0.0000 C   0  0
   11.7377    9.5965    0.0000 C   0  0
   11.0180   10.0088    0.0000 C   0  0
   10.2982    9.5965    0.0000 C   0  0
    9.5784   10.0088    0.0000 C   0  0
    8.8587    9.5965    0.0000 C   0  0
    8.1389   10.0088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010535

> <Synonyms>
LMGL03010535

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010535

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23273

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8226    7.3688    0.0000 C   0  0
   19.1067    6.9567    0.0000 C   0  0  1  0  0  0
   18.3911    7.3688    0.0000 C   0  0
   17.6752    6.9567    0.0000 O   0  0
   16.9596    7.3688    0.0000 C   0  0
   16.9596    8.1960    0.0000 O   0  0
   18.6930    6.2410    0.0000 O   0  0
   17.9774    5.8274    0.0000 C   0  0
   17.9774    5.0000    0.0000 O   0  0
   17.2618    6.2410    0.0000 C   0  0
   16.2440    6.9567    0.0000 C   0  0
   19.8226    8.1953    0.0000 O   0  0
   20.4069    8.7797    0.0000 C   0  0
   20.4069    9.6062    0.0000 C   0  0
   21.1227    8.3664    0.0000 O   0  0
   16.5406    5.8274    0.0000 C   0  0
   15.8193    6.2410    0.0000 C   0  0
   15.0980    5.8274    0.0000 C   0  0
   14.3767    6.2410    0.0000 C   0  0
   13.6554    5.8274    0.0000 C   0  0
   12.9342    6.2410    0.0000 C   0  0
   12.2129    5.8274    0.0000 C   0  0
   11.4916    6.2410    0.0000 C   0  0
   10.7703    5.8274    0.0000 C   0  0
   10.0490    6.2410    0.0000 C   0  0
    9.3277    5.8274    0.0000 C   0  0
    8.6064    6.2410    0.0000 C   0  0
    7.8851    5.8274    0.0000 C   0  0
    7.1639    6.2410    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   15.5228    7.3688    0.0000 C   0  0
   14.8015    6.9567    0.0000 C   0  0
   14.0802    7.3688    0.0000 C   0  0
   13.3589    6.9567    0.0000 C   0  0
   12.6376    7.3688    0.0000 C   0  0
   11.9163    6.9567    0.0000 C   0  0
   11.1951    7.3688    0.0000 C   0  0
   10.4738    7.3688    0.0000 C   0  0
    9.7525    6.9567    0.0000 C   0  0
    9.0312    7.3688    0.0000 C   0  0
    8.3099    7.3688    0.0000 C   0  0
    7.5886    6.9567    0.0000 C   0  0
    6.8673    7.3688    0.0000 C   0  0
    6.1460    6.9567    0.0000 C   0  0
    5.4248    7.3688    0.0000 C   0  0
   19.6862   10.0195    0.0000 C   0  0
   18.9649    9.6063    0.0000 C   0  0
   18.2436   10.0195    0.0000 C   0  0
   17.5223    9.6063    0.0000 C   0  0
   16.8011   10.0195    0.0000 C   0  0
   16.0798    9.6063    0.0000 C   0  0
   15.3585   10.0195    0.0000 C   0  0
   14.6372    9.6063    0.0000 C   0  0
   13.9159   10.0195    0.0000 C   0  0
   13.1946   10.0195    0.0000 C   0  0
   12.4733    9.6063    0.0000 C   0  0
   11.7521   10.0195    0.0000 C   0  0
   11.0308    9.6063    0.0000 C   0  0
   10.3095   10.0195    0.0000 C   0  0
    9.5882    9.6063    0.0000 C   0  0
    8.8669   10.0195    0.0000 C   0  0
    8.1456    9.6063    0.0000 C   0  0
    7.4243   10.0195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010536

> <Synonyms>
LMGL03010536

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010536

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23274

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1508    7.3738    0.0000 C   0  0
   19.4335    6.9608    0.0000 C   0  0  1  0  0  0
   18.7164    7.3738    0.0000 C   0  0
   17.9990    6.9608    0.0000 O   0  0
   17.2819    7.3738    0.0000 C   0  0
   17.2819    8.2027    0.0000 O   0  0
   19.0190    6.2436    0.0000 O   0  0
   18.3018    5.8291    0.0000 C   0  0
   18.3018    5.0000    0.0000 O   0  0
   17.5847    6.2436    0.0000 C   0  0
   16.5647    6.9608    0.0000 C   0  0
   20.1508    8.2020    0.0000 O   0  0
   20.7364    8.7877    0.0000 C   0  0
   20.7364    9.6159    0.0000 C   0  0
   21.4537    8.3735    0.0000 O   0  0
   16.8620    5.8291    0.0000 C   0  0
   16.1392    6.2436    0.0000 C   0  0
   15.4164    5.8291    0.0000 C   0  0
   14.6936    6.2436    0.0000 C   0  0
   13.9708    5.8291    0.0000 C   0  0
   13.2480    6.2436    0.0000 C   0  0
   12.5252    5.8291    0.0000 C   0  0
   11.8024    5.8291    0.0000 C   0  0
   11.0796    6.2436    0.0000 C   0  0
   10.3568    5.8291    0.0000 C   0  0
    9.6340    5.8291    0.0000 C   0  0
    8.9112    6.2436    0.0000 C   0  0
    8.1884    5.8291    0.0000 C   0  0
    7.4656    5.8291    0.0000 C   0  0
    6.7428    6.2436    0.0000 C   0  0
    6.0200    5.8291    0.0000 C   0  0
   15.8420    7.3738    0.0000 C   0  0
   15.1192    6.9608    0.0000 C   0  0
   14.3964    7.3738    0.0000 C   0  0
   13.6736    6.9608    0.0000 C   0  0
   12.9508    7.3738    0.0000 C   0  0
   12.2280    6.9608    0.0000 C   0  0
   11.5052    7.3738    0.0000 C   0  0
   10.7824    6.9608    0.0000 C   0  0
   10.0596    7.3738    0.0000 C   0  0
    9.3368    6.9608    0.0000 C   0  0
    8.6140    7.3738    0.0000 C   0  0
    7.8912    6.9608    0.0000 C   0  0
    7.1684    7.3738    0.0000 C   0  0
    6.4456    6.9608    0.0000 C   0  0
    5.7228    7.3738    0.0000 C   0  0
    5.0000    6.9608    0.0000 C   0  0
   20.0142   10.0300    0.0000 C   0  0
   19.2914    9.6160    0.0000 C   0  0
   18.5686   10.0300    0.0000 C   0  0
   17.8458    9.6160    0.0000 C   0  0
   17.1230   10.0300    0.0000 C   0  0
   16.4002    9.6160    0.0000 C   0  0
   15.6774   10.0300    0.0000 C   0  0
   14.9546    9.6160    0.0000 C   0  0
   14.2318   10.0300    0.0000 C   0  0
   13.5090   10.0300    0.0000 C   0  0
   12.7862    9.6160    0.0000 C   0  0
   12.0634   10.0300    0.0000 C   0  0
   11.3406    9.6160    0.0000 C   0  0
   10.6178   10.0300    0.0000 C   0  0
    9.8950    9.6160    0.0000 C   0  0
    9.1722   10.0300    0.0000 C   0  0
    8.4494    9.6160    0.0000 C   0  0
    7.7266   10.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010537

> <Synonyms>
LMGL03010537

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010537

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23275

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5760    7.3737    0.0000 C   0  0
   19.8586    6.9607    0.0000 C   0  0  1  0  0  0
   19.1416    7.3737    0.0000 C   0  0
   18.4242    6.9607    0.0000 O   0  0
   17.7072    7.3737    0.0000 C   0  0
   17.7072    8.2026    0.0000 O   0  0
   19.4441    6.2436    0.0000 O   0  0
   18.7270    5.8291    0.0000 C   0  0
   18.7270    5.0000    0.0000 O   0  0
   18.0099    6.2436    0.0000 C   0  0
   16.9900    6.9607    0.0000 C   0  0
   20.5760    8.2019    0.0000 O   0  0
   21.1615    8.7876    0.0000 C   0  0
   21.1615    9.6157    0.0000 C   0  0
   21.8788    8.3734    0.0000 O   0  0
   17.2872    5.8291    0.0000 C   0  0
   16.5645    6.2436    0.0000 C   0  0
   15.8417    5.8291    0.0000 C   0  0
   15.1189    6.2436    0.0000 C   0  0
   14.3961    5.8291    0.0000 C   0  0
   13.6733    6.2436    0.0000 C   0  0
   12.9506    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1683    5.8291    0.0000 C   0  0
    6.4456    6.2436    0.0000 C   0  0
    5.7228    5.8291    0.0000 C   0  0
    5.0000    6.2436    0.0000 C   0  0
   16.2673    7.3737    0.0000 C   0  0
   15.5445    6.9607    0.0000 C   0  0
   14.8218    7.3737    0.0000 C   0  0
   14.0990    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6534    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2079    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    6.9607    0.0000 C   0  0
    9.0395    7.3737    0.0000 C   0  0
    8.3168    6.9607    0.0000 C   0  0
    7.5940    7.3737    0.0000 C   0  0
    6.8712    6.9607    0.0000 C   0  0
   20.4394   10.0298    0.0000 C   0  0
   19.7166    9.6158    0.0000 C   0  0
   18.9938   10.0298    0.0000 C   0  0
   18.2710    9.6158    0.0000 C   0  0
   17.5482   10.0298    0.0000 C   0  0
   16.8255    9.6158    0.0000 C   0  0
   16.1027   10.0298    0.0000 C   0  0
   15.3799    9.6158    0.0000 C   0  0
   14.6571   10.0298    0.0000 C   0  0
   13.9344   10.0298    0.0000 C   0  0
   13.2116    9.6158    0.0000 C   0  0
   12.4888   10.0298    0.0000 C   0  0
   11.7660   10.0298    0.0000 C   0  0
   11.0432    9.6158    0.0000 C   0  0
   10.3205   10.0298    0.0000 C   0  0
    9.5977    9.6158    0.0000 C   0  0
    8.8749   10.0298    0.0000 C   0  0
    8.1521    9.6158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010539

> <Synonyms>
LMGL03010539

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010539

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23276

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5758    7.3737    0.0000 C   0  0
   19.8584    6.9607    0.0000 C   0  0  1  0  0  0
   19.1414    7.3737    0.0000 C   0  0
   18.4240    6.9607    0.0000 O   0  0
   17.7070    7.3737    0.0000 C   0  0
   17.7070    8.2026    0.0000 O   0  0
   19.4439    6.2436    0.0000 O   0  0
   18.7268    5.8291    0.0000 C   0  0
   18.7268    5.0000    0.0000 O   0  0
   18.0097    6.2436    0.0000 C   0  0
   16.9898    6.9607    0.0000 C   0  0
   20.5758    8.2019    0.0000 O   0  0
   21.1613    8.7875    0.0000 C   0  0
   21.1613    9.6157    0.0000 C   0  0
   21.8786    8.3733    0.0000 O   0  0
   17.2871    5.8291    0.0000 C   0  0
   16.5643    6.2436    0.0000 C   0  0
   15.8415    5.8291    0.0000 C   0  0
   15.1188    6.2436    0.0000 C   0  0
   14.3960    5.8291    0.0000 C   0  0
   13.6732    6.2436    0.0000 C   0  0
   12.9505    5.8291    0.0000 C   0  0
   12.2277    6.2436    0.0000 C   0  0
   11.5049    5.8291    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0594    6.2436    0.0000 C   0  0
    9.3366    5.8291    0.0000 C   0  0
    8.6138    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4455    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   16.2672    7.3737    0.0000 C   0  0
   15.5444    6.9607    0.0000 C   0  0
   14.8216    7.3737    0.0000 C   0  0
   14.0989    6.9607    0.0000 C   0  0
   13.3761    7.3737    0.0000 C   0  0
   12.6533    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2078    7.3737    0.0000 C   0  0
   10.4850    6.9607    0.0000 C   0  0
    9.7622    7.3737    0.0000 C   0  0
    9.0395    6.9607    0.0000 C   0  0
    8.3167    7.3737    0.0000 C   0  0
    7.5939    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
   20.4391   10.0298    0.0000 C   0  0
   19.7164    9.6158    0.0000 C   0  0
   18.9936   10.0298    0.0000 C   0  0
   18.2708    9.6158    0.0000 C   0  0
   17.5481   10.0298    0.0000 C   0  0
   16.8253    9.6158    0.0000 C   0  0
   16.1025   10.0298    0.0000 C   0  0
   15.3798    9.6158    0.0000 C   0  0
   14.6570   10.0298    0.0000 C   0  0
   13.9342   10.0298    0.0000 C   0  0
   13.2115    9.6158    0.0000 C   0  0
   12.4887   10.0298    0.0000 C   0  0
   11.7659   10.0298    0.0000 C   0  0
   11.0432    9.6158    0.0000 C   0  0
   10.3204   10.0298    0.0000 C   0  0
    9.5976    9.6158    0.0000 C   0  0
    8.8748   10.0298    0.0000 C   0  0
    8.1521    9.6158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010540

> <Synonyms>
LMGL03010540

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010540

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23277

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5110    7.3638    0.0000 C   0  0
   19.7966    6.9526    0.0000 C   0  0  1  0  0  0
   19.0825    7.3638    0.0000 C   0  0
   18.3682    6.9526    0.0000 O   0  0
   17.6541    7.3638    0.0000 C   0  0
   17.6541    8.1892    0.0000 O   0  0
   19.3838    6.2384    0.0000 O   0  0
   18.6697    5.8256    0.0000 C   0  0
   18.6697    5.0000    0.0000 O   0  0
   17.9556    6.2384    0.0000 C   0  0
   16.9399    6.9526    0.0000 C   0  0
   20.5110    8.1885    0.0000 O   0  0
   21.0941    8.7718    0.0000 C   0  0
   21.0941    9.5965    0.0000 C   0  0
   21.8083    8.3593    0.0000 O   0  0
   17.2359    5.8256    0.0000 C   0  0
   16.5162    6.2384    0.0000 C   0  0
   15.7964    5.8256    0.0000 C   0  0
   15.0767    6.2384    0.0000 C   0  0
   14.3569    5.8256    0.0000 C   0  0
   13.6371    6.2384    0.0000 C   0  0
   12.9174    5.8256    0.0000 C   0  0
   12.1976    6.2384    0.0000 C   0  0
   11.4779    5.8256    0.0000 C   0  0
   10.7581    6.2384    0.0000 C   0  0
   10.0383    5.8256    0.0000 C   0  0
    9.3186    6.2384    0.0000 C   0  0
    8.5988    5.8256    0.0000 C   0  0
    7.8790    6.2384    0.0000 C   0  0
    7.1593    5.8256    0.0000 C   0  0
    6.4395    6.2384    0.0000 C   0  0
    5.7198    5.8256    0.0000 C   0  0
    5.0000    6.2384    0.0000 C   0  0
   16.2203    7.3638    0.0000 C   0  0
   15.5005    6.9526    0.0000 C   0  0
   14.7808    7.3638    0.0000 C   0  0
   14.0610    6.9526    0.0000 C   0  0
   13.3412    7.3638    0.0000 C   0  0
   12.6215    6.9526    0.0000 C   0  0
   11.9017    7.3638    0.0000 C   0  0
   11.1820    6.9526    0.0000 C   0  0
   10.4622    7.3638    0.0000 C   0  0
    9.7424    6.9526    0.0000 C   0  0
    9.0227    7.3638    0.0000 C   0  0
    8.3029    6.9526    0.0000 C   0  0
    7.5831    7.3638    0.0000 C   0  0
    6.8634    6.9526    0.0000 C   0  0
    6.1436    7.3638    0.0000 C   0  0
   20.3749   10.0088    0.0000 C   0  0
   19.6551    9.5966    0.0000 C   0  0
   18.9354   10.0088    0.0000 C   0  0
   18.2156    9.5966    0.0000 C   0  0
   17.4959   10.0088    0.0000 C   0  0
   16.7761    9.5966    0.0000 C   0  0
   16.0563   10.0088    0.0000 C   0  0
   15.3366    9.5966    0.0000 C   0  0
   14.6168   10.0088    0.0000 C   0  0
   13.8971   10.0088    0.0000 C   0  0
   13.1773    9.5966    0.0000 C   0  0
   12.4575   10.0088    0.0000 C   0  0
   11.7378   10.0088    0.0000 C   0  0
   11.0180    9.5966    0.0000 C   0  0
   10.2982   10.0088    0.0000 C   0  0
    9.5785    9.5966    0.0000 C   0  0
    8.8587   10.0088    0.0000 C   0  0
    8.1390    9.5966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010541

> <Synonyms>
LMGL03010541

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010541

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23278

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8227    7.3688    0.0000 C   0  0
   19.1068    6.9567    0.0000 C   0  0  1  0  0  0
   18.3912    7.3688    0.0000 C   0  0
   17.6753    6.9567    0.0000 O   0  0
   16.9598    7.3688    0.0000 C   0  0
   16.9598    8.1960    0.0000 O   0  0
   18.6932    6.2410    0.0000 O   0  0
   17.9775    5.8274    0.0000 C   0  0
   17.9775    5.0000    0.0000 O   0  0
   17.2619    6.2410    0.0000 C   0  0
   16.2441    6.9567    0.0000 C   0  0
   19.8227    8.1953    0.0000 O   0  0
   20.4070    8.7798    0.0000 C   0  0
   20.4070    9.6063    0.0000 C   0  0
   21.1228    8.3664    0.0000 O   0  0
   16.5407    5.8274    0.0000 C   0  0
   15.8194    6.2410    0.0000 C   0  0
   15.0981    5.8274    0.0000 C   0  0
   14.3768    6.2410    0.0000 C   0  0
   13.6555    5.8274    0.0000 C   0  0
   12.9342    6.2410    0.0000 C   0  0
   12.2129    5.8274    0.0000 C   0  0
   11.4916    6.2410    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    6.2410    0.0000 C   0  0
    7.8852    5.8274    0.0000 C   0  0
    7.1639    6.2410    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   15.5229    7.3688    0.0000 C   0  0
   14.8016    6.9567    0.0000 C   0  0
   14.0803    7.3688    0.0000 C   0  0
   13.3590    6.9567    0.0000 C   0  0
   12.6377    7.3688    0.0000 C   0  0
   11.9164    6.9567    0.0000 C   0  0
   11.1951    7.3688    0.0000 C   0  0
   10.4738    7.3688    0.0000 C   0  0
    9.7525    6.9567    0.0000 C   0  0
    9.0312    7.3688    0.0000 C   0  0
    8.3099    6.9567    0.0000 C   0  0
    7.5886    7.3688    0.0000 C   0  0
    6.8674    6.9567    0.0000 C   0  0
    6.1461    7.3688    0.0000 C   0  0
    5.4248    6.9567    0.0000 C   0  0
   19.6863   10.0195    0.0000 C   0  0
   18.9651    9.6064    0.0000 C   0  0
   18.2438   10.0195    0.0000 C   0  0
   17.5225    9.6064    0.0000 C   0  0
   16.8012   10.0195    0.0000 C   0  0
   16.0799    9.6064    0.0000 C   0  0
   15.3586   10.0195    0.0000 C   0  0
   14.6373    9.6064    0.0000 C   0  0
   13.9160   10.0195    0.0000 C   0  0
   13.1947   10.0195    0.0000 C   0  0
   12.4734    9.6064    0.0000 C   0  0
   11.7521   10.0195    0.0000 C   0  0
   11.0308   10.0195    0.0000 C   0  0
   10.3095    9.6064    0.0000 C   0  0
    9.5882   10.0195    0.0000 C   0  0
    8.8669    9.6064    0.0000 C   0  0
    8.1456   10.0195    0.0000 C   0  0
    7.4243    9.6064    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010542

> <Synonyms>
LMGL03010542

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010542

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23279

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5207    7.3891    0.0000 C   0  0
   18.7987    6.9734    0.0000 C   0  0  1  0  0  0
   18.0770    7.3891    0.0000 C   0  0
   17.3551    6.9734    0.0000 O   0  0
   16.6334    7.3891    0.0000 C   0  0
   16.6334    8.2233    0.0000 O   0  0
   18.3816    6.2516    0.0000 O   0  0
   17.6598    5.8344    0.0000 C   0  0
   17.6598    5.0000    0.0000 O   0  0
   16.9381    6.2516    0.0000 C   0  0
   15.9116    6.9734    0.0000 C   0  0
   19.5207    8.2226    0.0000 O   0  0
   20.1101    8.8120    0.0000 C   0  0
   20.1101    9.6455    0.0000 C   0  0
   20.8319    8.3951    0.0000 O   0  0
   16.2107    5.8344    0.0000 C   0  0
   15.4833    6.2516    0.0000 C   0  0
   14.7559    5.8344    0.0000 C   0  0
   14.0284    6.2516    0.0000 C   0  0
   13.3010    5.8344    0.0000 C   0  0
   12.5735    6.2516    0.0000 C   0  0
   11.8461    5.8344    0.0000 C   0  0
   11.1186    5.8344    0.0000 C   0  0
   10.3912    6.2516    0.0000 C   0  0
    9.6637    5.8344    0.0000 C   0  0
    8.9363    5.8344    0.0000 C   0  0
    8.2088    6.2516    0.0000 C   0  0
    7.4814    5.8344    0.0000 C   0  0
    6.7540    5.8344    0.0000 C   0  0
    6.0265    6.2516    0.0000 C   0  0
    5.2991    5.8344    0.0000 C   0  0
   15.1842    7.3891    0.0000 C   0  0
   14.4568    6.9734    0.0000 C   0  0
   13.7293    7.3891    0.0000 C   0  0
   13.0019    6.9734    0.0000 C   0  0
   12.2745    7.3891    0.0000 C   0  0
   11.5470    6.9734    0.0000 C   0  0
   10.8196    7.3891    0.0000 C   0  0
   10.0921    7.3891    0.0000 C   0  0
    9.3647    6.9734    0.0000 C   0  0
    8.6372    7.3891    0.0000 C   0  0
    7.9098    7.3891    0.0000 C   0  0
    7.1823    6.9734    0.0000 C   0  0
    6.4549    7.3891    0.0000 C   0  0
    5.7274    6.9734    0.0000 C   0  0
    5.0000    7.3891    0.0000 C   0  0
   19.3832   10.0623    0.0000 C   0  0
   18.6558    9.6456    0.0000 C   0  0
   17.9283   10.0623    0.0000 C   0  0
   17.2009    9.6456    0.0000 C   0  0
   16.4734   10.0623    0.0000 C   0  0
   15.7460    9.6456    0.0000 C   0  0
   15.0185   10.0623    0.0000 C   0  0
   14.2911    9.6456    0.0000 C   0  0
   13.5636   10.0623    0.0000 C   0  0
   12.8362   10.0623    0.0000 C   0  0
   12.1088    9.6456    0.0000 C   0  0
   11.3813   10.0623    0.0000 C   0  0
   10.6539   10.0623    0.0000 C   0  0
    9.9264    9.6456    0.0000 C   0  0
    9.1990   10.0623    0.0000 C   0  0
    8.4715    9.6456    0.0000 C   0  0
    7.7441   10.0623    0.0000 C   0  0
    7.0166    9.6456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010543

> <Synonyms>
LMGL03010543

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010543

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23280

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1508    7.3738    0.0000 C   0  0
   19.4334    6.9608    0.0000 C   0  0  1  0  0  0
   18.7163    7.3738    0.0000 C   0  0
   17.9989    6.9608    0.0000 O   0  0
   17.2819    7.3738    0.0000 C   0  0
   17.2819    8.2027    0.0000 O   0  0
   19.0189    6.2436    0.0000 O   0  0
   18.3017    5.8291    0.0000 C   0  0
   18.3017    5.0000    0.0000 O   0  0
   17.5846    6.2436    0.0000 C   0  0
   16.5647    6.9608    0.0000 C   0  0
   20.1508    8.2020    0.0000 O   0  0
   20.7363    8.7877    0.0000 C   0  0
   20.7363    9.6159    0.0000 C   0  0
   21.4536    8.3735    0.0000 O   0  0
   16.8619    5.8291    0.0000 C   0  0
   16.1391    6.2436    0.0000 C   0  0
   15.4163    5.8291    0.0000 C   0  0
   14.6935    6.2436    0.0000 C   0  0
   13.9707    5.8291    0.0000 C   0  0
   13.2479    6.2436    0.0000 C   0  0
   12.5251    5.8291    0.0000 C   0  0
   11.8023    5.8291    0.0000 C   0  0
   11.0795    6.2436    0.0000 C   0  0
   10.3567    5.8291    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    6.2436    0.0000 C   0  0
    8.1883    5.8291    0.0000 C   0  0
    7.4655    6.2436    0.0000 C   0  0
    6.7427    5.8291    0.0000 C   0  0
    6.0199    6.2436    0.0000 C   0  0
   15.8420    7.3738    0.0000 C   0  0
   15.1192    6.9608    0.0000 C   0  0
   14.3964    7.3738    0.0000 C   0  0
   13.6736    6.9608    0.0000 C   0  0
   12.9508    7.3738    0.0000 C   0  0
   12.2280    6.9608    0.0000 C   0  0
   11.5052    7.3738    0.0000 C   0  0
   10.7824    6.9608    0.0000 C   0  0
   10.0596    7.3738    0.0000 C   0  0
    9.3368    6.9608    0.0000 C   0  0
    8.6140    7.3738    0.0000 C   0  0
    7.8912    6.9608    0.0000 C   0  0
    7.1684    7.3738    0.0000 C   0  0
    6.4456    6.9608    0.0000 C   0  0
    5.7228    7.3738    0.0000 C   0  0
    5.0000    6.9608    0.0000 C   0  0
   20.0141   10.0300    0.0000 C   0  0
   19.2913    9.6160    0.0000 C   0  0
   18.5685   10.0300    0.0000 C   0  0
   17.8457    9.6160    0.0000 C   0  0
   17.1229   10.0300    0.0000 C   0  0
   16.4002    9.6160    0.0000 C   0  0
   15.6774   10.0300    0.0000 C   0  0
   14.9546    9.6160    0.0000 C   0  0
   14.2318   10.0300    0.0000 C   0  0
   13.5090   10.0300    0.0000 C   0  0
   12.7862    9.6160    0.0000 C   0  0
   12.0634   10.0300    0.0000 C   0  0
   11.3406   10.0300    0.0000 C   0  0
   10.6178    9.6160    0.0000 C   0  0
    9.8950   10.0300    0.0000 C   0  0
    9.1722    9.6160    0.0000 C   0  0
    8.4494   10.0300    0.0000 C   0  0
    7.7266    9.6160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010544

> <Synonyms>
LMGL03010544

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010544

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23281

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5759    7.3737    0.0000 C   0  0
   19.8586    6.9607    0.0000 C   0  0  1  0  0  0
   19.1415    7.3737    0.0000 C   0  0
   18.4242    6.9607    0.0000 O   0  0
   17.7071    7.3737    0.0000 C   0  0
   17.7071    8.2026    0.0000 O   0  0
   19.4441    6.2436    0.0000 O   0  0
   18.7269    5.8291    0.0000 C   0  0
   18.7269    5.0000    0.0000 O   0  0
   18.0099    6.2436    0.0000 C   0  0
   16.9899    6.9607    0.0000 C   0  0
   20.5759    8.2019    0.0000 O   0  0
   21.1615    8.7875    0.0000 C   0  0
   21.1615    9.6157    0.0000 C   0  0
   21.8787    8.3734    0.0000 O   0  0
   17.2872    5.8291    0.0000 C   0  0
   16.5644    6.2436    0.0000 C   0  0
   15.8416    5.8291    0.0000 C   0  0
   15.1189    6.2436    0.0000 C   0  0
   14.3961    5.8291    0.0000 C   0  0
   13.6733    6.2436    0.0000 C   0  0
   12.9505    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0594    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   16.2673    7.3737    0.0000 C   0  0
   15.5445    6.9607    0.0000 C   0  0
   14.8217    7.3737    0.0000 C   0  0
   14.0989    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6534    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2078    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    6.9607    0.0000 C   0  0
    9.0395    7.3737    0.0000 C   0  0
    8.3167    6.9607    0.0000 C   0  0
    7.5940    7.3737    0.0000 C   0  0
    6.8712    6.9607    0.0000 C   0  0
   20.4393   10.0298    0.0000 C   0  0
   19.7165    9.6158    0.0000 C   0  0
   18.9937   10.0298    0.0000 C   0  0
   18.2710    9.6158    0.0000 C   0  0
   17.5482   10.0298    0.0000 C   0  0
   16.8254    9.6158    0.0000 C   0  0
   16.1026    9.6158    0.0000 C   0  0
   15.3799   10.0298    0.0000 C   0  0
   14.6571    9.6158    0.0000 C   0  0
   13.9343    9.6158    0.0000 C   0  0
   13.2115   10.0298    0.0000 C   0  0
   12.4888    9.6158    0.0000 C   0  0
   11.7660    9.6158    0.0000 C   0  0
   11.0432   10.0298    0.0000 C   0  0
   10.3204    9.6158    0.0000 C   0  0
    9.5977   10.0298    0.0000 C   0  0
    8.8749    9.6158    0.0000 C   0  0
    8.1521   10.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010546

> <Synonyms>
LMGL03010546

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010546

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23282

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.5757    7.3737    0.0000 C   0  0
   19.8584    6.9607    0.0000 C   0  0  1  0  0  0
   19.1413    7.3737    0.0000 C   0  0
   18.4240    6.9607    0.0000 O   0  0
   17.7069    7.3737    0.0000 C   0  0
   17.7069    8.2026    0.0000 O   0  0
   19.4439    6.2436    0.0000 O   0  0
   18.7267    5.8291    0.0000 C   0  0
   18.7267    5.0000    0.0000 O   0  0
   18.0097    6.2436    0.0000 C   0  0
   16.9898    6.9607    0.0000 C   0  0
   20.5757    8.2019    0.0000 O   0  0
   21.1612    8.7875    0.0000 C   0  0
   21.1612    9.6157    0.0000 C   0  0
   21.8785    8.3733    0.0000 O   0  0
   17.2870    5.8291    0.0000 C   0  0
   16.5642    6.2436    0.0000 C   0  0
   15.8415    5.8291    0.0000 C   0  0
   15.1187    6.2436    0.0000 C   0  0
   14.3960    5.8291    0.0000 C   0  0
   13.6732    6.2436    0.0000 C   0  0
   12.9504    5.8291    0.0000 C   0  0
   12.2277    6.2436    0.0000 C   0  0
   11.5049    5.8291    0.0000 C   0  0
   10.7821    6.2436    0.0000 C   0  0
   10.0594    5.8291    0.0000 C   0  0
    9.3366    6.2436    0.0000 C   0  0
    8.6138    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1683    5.8291    0.0000 C   0  0
    6.4455    6.2436    0.0000 C   0  0
    5.7228    5.8291    0.0000 C   0  0
    5.0000    6.2436    0.0000 C   0  0
   16.2671    7.3737    0.0000 C   0  0
   15.5443    6.9607    0.0000 C   0  0
   14.8216    7.3737    0.0000 C   0  0
   14.0988    6.9607    0.0000 C   0  0
   13.3760    7.3737    0.0000 C   0  0
   12.6533    6.9607    0.0000 C   0  0
   11.9305    7.3737    0.0000 C   0  0
   11.2078    7.3737    0.0000 C   0  0
   10.4850    6.9607    0.0000 C   0  0
    9.7622    7.3737    0.0000 C   0  0
    9.0395    6.9607    0.0000 C   0  0
    8.3167    7.3737    0.0000 C   0  0
    7.5939    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
   20.4391   10.0297    0.0000 C   0  0
   19.7163    9.6158    0.0000 C   0  0
   18.9935   10.0297    0.0000 C   0  0
   18.2708    9.6158    0.0000 C   0  0
   17.5480   10.0297    0.0000 C   0  0
   16.8252    9.6158    0.0000 C   0  0
   16.1025    9.6158    0.0000 C   0  0
   15.3797   10.0297    0.0000 C   0  0
   14.6570    9.6158    0.0000 C   0  0
   13.9342    9.6158    0.0000 C   0  0
   13.2114   10.0297    0.0000 C   0  0
   12.4887    9.6158    0.0000 C   0  0
   11.7659    9.6158    0.0000 C   0  0
   11.0431   10.0297    0.0000 C   0  0
   10.3204    9.6158    0.0000 C   0  0
    9.5976   10.0297    0.0000 C   0  0
    8.8748    9.6158    0.0000 C   0  0
    8.1521   10.0297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010547

> <Synonyms>
LMGL03010547

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010547

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23283

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8228    7.3689    0.0000 C   0  0
   19.1069    6.9567    0.0000 C   0  0  1  0  0  0
   18.3913    7.3689    0.0000 C   0  0
   17.6755    6.9567    0.0000 O   0  0
   16.9599    7.3689    0.0000 C   0  0
   16.9599    8.1961    0.0000 O   0  0
   18.6933    6.2410    0.0000 O   0  0
   17.9776    5.8274    0.0000 C   0  0
   17.9776    5.0000    0.0000 O   0  0
   17.2620    6.2410    0.0000 C   0  0
   16.2442    6.9567    0.0000 C   0  0
   19.8228    8.1954    0.0000 O   0  0
   20.4072    8.7798    0.0000 C   0  0
   20.4072    9.6063    0.0000 C   0  0
   21.1230    8.3665    0.0000 O   0  0
   16.5408    5.8274    0.0000 C   0  0
   15.8195    6.2410    0.0000 C   0  0
   15.0982    5.8274    0.0000 C   0  0
   14.3769    6.2410    0.0000 C   0  0
   13.6556    5.8274    0.0000 C   0  0
   12.9343    6.2410    0.0000 C   0  0
   12.2130    5.8274    0.0000 C   0  0
   11.4917    6.2410    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    6.2410    0.0000 C   0  0
    7.8852    5.8274    0.0000 C   0  0
    7.1639    6.2410    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   15.5230    7.3689    0.0000 C   0  0
   14.8017    6.9567    0.0000 C   0  0
   14.0804    7.3689    0.0000 C   0  0
   13.3591    6.9567    0.0000 C   0  0
   12.6378    7.3689    0.0000 C   0  0
   11.9165    6.9567    0.0000 C   0  0
   11.1952    7.3689    0.0000 C   0  0
   10.4739    6.9567    0.0000 C   0  0
    9.7526    7.3689    0.0000 C   0  0
    9.0313    6.9567    0.0000 C   0  0
    8.3100    7.3689    0.0000 C   0  0
    7.5887    6.9567    0.0000 C   0  0
    6.8674    7.3689    0.0000 C   0  0
    6.1461    6.9567    0.0000 C   0  0
    5.4248    7.3689    0.0000 C   0  0
   19.6865   10.0196    0.0000 C   0  0
   18.9652    9.6064    0.0000 C   0  0
   18.2439   10.0196    0.0000 C   0  0
   17.5226    9.6064    0.0000 C   0  0
   16.8013   10.0196    0.0000 C   0  0
   16.0800    9.6064    0.0000 C   0  0
   15.3587    9.6064    0.0000 C   0  0
   14.6374   10.0196    0.0000 C   0  0
   13.9161    9.6064    0.0000 C   0  0
   13.1948    9.6064    0.0000 C   0  0
   12.4735   10.0196    0.0000 C   0  0
   11.7522    9.6064    0.0000 C   0  0
   11.0309    9.6064    0.0000 C   0  0
   10.3096   10.0196    0.0000 C   0  0
    9.5883    9.6064    0.0000 C   0  0
    8.8670   10.0196    0.0000 C   0  0
    8.1457    9.6064    0.0000 C   0  0
    7.4244   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010548

> <Synonyms>
LMGL03010548

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010548

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23284

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5209    7.3891    0.0000 C   0  0
   18.7989    6.9734    0.0000 C   0  0  1  0  0  0
   18.0772    7.3891    0.0000 C   0  0
   17.3552    6.9734    0.0000 O   0  0
   16.6335    7.3891    0.0000 C   0  0
   16.6335    8.2233    0.0000 O   0  0
   18.3817    6.2516    0.0000 O   0  0
   17.6599    5.8344    0.0000 C   0  0
   17.6599    5.0000    0.0000 O   0  0
   16.9382    6.2516    0.0000 C   0  0
   15.9117    6.9734    0.0000 C   0  0
   19.5209    8.2226    0.0000 O   0  0
   20.1102    8.8121    0.0000 C   0  0
   20.1102    9.6456    0.0000 C   0  0
   20.8321    8.3952    0.0000 O   0  0
   16.2108    5.8344    0.0000 C   0  0
   15.4834    6.2516    0.0000 C   0  0
   14.7559    5.8344    0.0000 C   0  0
   14.0285    6.2516    0.0000 C   0  0
   13.3010    5.8344    0.0000 C   0  0
   12.5736    6.2516    0.0000 C   0  0
   11.8461    5.8344    0.0000 C   0  0
   11.1187    5.8344    0.0000 C   0  0
   10.3912    6.2516    0.0000 C   0  0
    9.6638    5.8344    0.0000 C   0  0
    8.9363    5.8344    0.0000 C   0  0
    8.2089    6.2516    0.0000 C   0  0
    7.4814    5.8344    0.0000 C   0  0
    6.7540    5.8344    0.0000 C   0  0
    6.0265    6.2516    0.0000 C   0  0
    5.2991    5.8344    0.0000 C   0  0
   15.1843    7.3891    0.0000 C   0  0
   14.4569    6.9734    0.0000 C   0  0
   13.7294    7.3891    0.0000 C   0  0
   13.0020    6.9734    0.0000 C   0  0
   12.2745    7.3891    0.0000 C   0  0
   11.5471    6.9734    0.0000 C   0  0
   10.8196    7.3891    0.0000 C   0  0
   10.0922    7.3891    0.0000 C   0  0
    9.3647    6.9734    0.0000 C   0  0
    8.6373    7.3891    0.0000 C   0  0
    7.9098    6.9734    0.0000 C   0  0
    7.1824    7.3891    0.0000 C   0  0
    6.4549    6.9734    0.0000 C   0  0
    5.7275    7.3891    0.0000 C   0  0
    5.0000    6.9734    0.0000 C   0  0
   19.3834   10.0624    0.0000 C   0  0
   18.6559    9.6457    0.0000 C   0  0
   17.9284   10.0624    0.0000 C   0  0
   17.2010    9.6457    0.0000 C   0  0
   16.4735   10.0624    0.0000 C   0  0
   15.7461    9.6457    0.0000 C   0  0
   15.0186    9.6457    0.0000 C   0  0
   14.2912   10.0624    0.0000 C   0  0
   13.5637    9.6457    0.0000 C   0  0
   12.8363    9.6457    0.0000 C   0  0
   12.1088   10.0624    0.0000 C   0  0
   11.3814    9.6457    0.0000 C   0  0
   10.6539    9.6457    0.0000 C   0  0
    9.9265   10.0624    0.0000 C   0  0
    9.1990    9.6457    0.0000 C   0  0
    8.4716   10.0624    0.0000 C   0  0
    7.7441    9.6457    0.0000 C   0  0
    7.0167   10.0624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010549

> <Synonyms>
LMGL03010549

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010549

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23285

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5207    7.3890    0.0000 C   0  0
   18.7987    6.9734    0.0000 C   0  0  1  0  0  0
   18.0770    7.3890    0.0000 C   0  0
   17.3550    6.9734    0.0000 O   0  0
   16.6333    7.3890    0.0000 C   0  0
   16.6333    8.2233    0.0000 O   0  0
   18.3815    6.2516    0.0000 O   0  0
   17.6597    5.8344    0.0000 C   0  0
   17.6597    5.0000    0.0000 O   0  0
   16.9380    6.2516    0.0000 C   0  0
   15.9115    6.9734    0.0000 C   0  0
   19.5207    8.2226    0.0000 O   0  0
   20.1100    8.8120    0.0000 C   0  0
   20.1100    9.6455    0.0000 C   0  0
   20.8319    8.3951    0.0000 O   0  0
   16.2107    5.8344    0.0000 C   0  0
   15.4832    6.2516    0.0000 C   0  0
   14.7558    5.8344    0.0000 C   0  0
   14.0284    6.2516    0.0000 C   0  0
   13.3009    5.8344    0.0000 C   0  0
   12.5735    6.2516    0.0000 C   0  0
   11.8460    5.8344    0.0000 C   0  0
   11.1186    5.8344    0.0000 C   0  0
   10.3912    6.2516    0.0000 C   0  0
    9.6637    5.8344    0.0000 C   0  0
    8.9363    5.8344    0.0000 C   0  0
    8.2088    6.2516    0.0000 C   0  0
    7.4814    5.8344    0.0000 C   0  0
    6.7539    6.2516    0.0000 C   0  0
    6.0265    5.8344    0.0000 C   0  0
    5.2991    6.2516    0.0000 C   0  0
   15.1842    7.3890    0.0000 C   0  0
   14.4567    6.9734    0.0000 C   0  0
   13.7293    7.3890    0.0000 C   0  0
   13.0019    6.9734    0.0000 C   0  0
   12.2744    7.3890    0.0000 C   0  0
   11.5470    6.9734    0.0000 C   0  0
   10.8195    7.3890    0.0000 C   0  0
   10.0921    7.3890    0.0000 C   0  0
    9.3647    6.9734    0.0000 C   0  0
    8.6372    7.3890    0.0000 C   0  0
    7.9098    7.3890    0.0000 C   0  0
    7.1823    6.9734    0.0000 C   0  0
    6.4549    7.3890    0.0000 C   0  0
    5.7274    6.9734    0.0000 C   0  0
    5.0000    7.3890    0.0000 C   0  0
   19.3831   10.0623    0.0000 C   0  0
   18.6557    9.6456    0.0000 C   0  0
   17.9283   10.0623    0.0000 C   0  0
   17.2008    9.6456    0.0000 C   0  0
   16.4734   10.0623    0.0000 C   0  0
   15.7459    9.6456    0.0000 C   0  0
   15.0185    9.6456    0.0000 C   0  0
   14.2911   10.0623    0.0000 C   0  0
   13.5636    9.6456    0.0000 C   0  0
   12.8362    9.6456    0.0000 C   0  0
   12.1087   10.0623    0.0000 C   0  0
   11.3813    9.6456    0.0000 C   0  0
   10.6538    9.6456    0.0000 C   0  0
    9.9264   10.0623    0.0000 C   0  0
    9.1990    9.6456    0.0000 C   0  0
    8.4715   10.0623    0.0000 C   0  0
    7.7441    9.6456    0.0000 C   0  0
    7.0166   10.0623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010550

> <Synonyms>
LMGL03010550

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010550

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23286

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1507    7.3738    0.0000 C   0  0
   19.4333    6.9608    0.0000 C   0  0  1  0  0  0
   18.7163    7.3738    0.0000 C   0  0
   17.9989    6.9608    0.0000 O   0  0
   17.2818    7.3738    0.0000 C   0  0
   17.2818    8.2027    0.0000 O   0  0
   19.0188    6.2436    0.0000 O   0  0
   18.3017    5.8291    0.0000 C   0  0
   18.3017    5.0000    0.0000 O   0  0
   17.5846    6.2436    0.0000 C   0  0
   16.5646    6.9608    0.0000 C   0  0
   20.1507    8.2020    0.0000 O   0  0
   20.7363    8.7877    0.0000 C   0  0
   20.7363    9.6159    0.0000 C   0  0
   21.4535    8.3734    0.0000 O   0  0
   16.8619    5.8291    0.0000 C   0  0
   16.1391    6.2436    0.0000 C   0  0
   15.4163    5.8291    0.0000 C   0  0
   14.6935    6.2436    0.0000 C   0  0
   13.9707    5.8291    0.0000 C   0  0
   13.2479    6.2436    0.0000 C   0  0
   12.5251    5.8291    0.0000 C   0  0
   11.8023    5.8291    0.0000 C   0  0
   11.0795    6.2436    0.0000 C   0  0
   10.3567    5.8291    0.0000 C   0  0
    9.6339    6.2436    0.0000 C   0  0
    8.9111    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
   15.8419    7.3738    0.0000 C   0  0
   15.1191    6.9608    0.0000 C   0  0
   14.3963    7.3738    0.0000 C   0  0
   13.6736    6.9608    0.0000 C   0  0
   12.9508    7.3738    0.0000 C   0  0
   12.2280    6.9608    0.0000 C   0  0
   11.5052    7.3738    0.0000 C   0  0
   10.7824    6.9608    0.0000 C   0  0
   10.0596    7.3738    0.0000 C   0  0
    9.3368    6.9608    0.0000 C   0  0
    8.6140    7.3738    0.0000 C   0  0
    7.8912    6.9608    0.0000 C   0  0
    7.1684    7.3738    0.0000 C   0  0
    6.4456    6.9608    0.0000 C   0  0
    5.7228    7.3738    0.0000 C   0  0
    5.0000    6.9608    0.0000 C   0  0
   20.0141   10.0300    0.0000 C   0  0
   19.2913    9.6160    0.0000 C   0  0
   18.5685   10.0300    0.0000 C   0  0
   17.8457    9.6160    0.0000 C   0  0
   17.1229   10.0300    0.0000 C   0  0
   16.4001    9.6160    0.0000 C   0  0
   15.6773    9.6160    0.0000 C   0  0
   14.9545   10.0300    0.0000 C   0  0
   14.2317    9.6160    0.0000 C   0  0
   13.5089    9.6160    0.0000 C   0  0
   12.7861   10.0300    0.0000 C   0  0
   12.0633    9.6160    0.0000 C   0  0
   11.3405    9.6160    0.0000 C   0  0
   10.6177   10.0300    0.0000 C   0  0
    9.8949    9.6160    0.0000 C   0  0
    9.1721   10.0300    0.0000 C   0  0
    8.4493    9.6160    0.0000 C   0  0
    7.7265   10.0300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010551

> <Synonyms>
LMGL03010551

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010551

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23287

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.8863    7.3790    0.0000 C   0  0
   19.1673    6.9651    0.0000 C   0  0  1  0  0  0
   18.4487    7.3790    0.0000 C   0  0
   17.7297    6.9651    0.0000 O   0  0
   17.0111    7.3790    0.0000 C   0  0
   17.0111    8.2097    0.0000 O   0  0
   18.7519    6.2464    0.0000 O   0  0
   18.0332    5.8309    0.0000 C   0  0
   18.0332    5.0000    0.0000 O   0  0
   17.3145    6.2464    0.0000 C   0  0
   16.2923    6.9651    0.0000 C   0  0
   19.8863    8.2090    0.0000 O   0  0
   20.4732    8.7960    0.0000 C   0  0
   20.4732    9.6260    0.0000 C   0  0
   21.1920    8.3809    0.0000 O   0  0
   16.5902    5.8309    0.0000 C   0  0
   15.8658    6.2464    0.0000 C   0  0
   15.1414    5.8309    0.0000 C   0  0
   14.4171    6.2464    0.0000 C   0  0
   13.6927    5.8309    0.0000 C   0  0
   12.9683    6.2464    0.0000 C   0  0
   12.2439    5.8309    0.0000 C   0  0
   11.5195    6.2464    0.0000 C   0  0
   10.7951    5.8309    0.0000 C   0  0
   10.0707    6.2464    0.0000 C   0  0
    9.3463    5.8309    0.0000 C   0  0
    8.6219    6.2464    0.0000 C   0  0
    7.8976    5.8309    0.0000 C   0  0
    7.1732    6.2464    0.0000 C   0  0
    6.4488    5.8309    0.0000 C   0  0
    5.7244    6.2464    0.0000 C   0  0
    5.0000    5.8309    0.0000 C   0  0
   15.5680    7.3790    0.0000 C   0  0
   14.8436    6.9651    0.0000 C   0  0
   14.1193    7.3790    0.0000 C   0  0
   13.3949    6.9651    0.0000 C   0  0
   12.6705    7.3790    0.0000 C   0  0
   11.9461    6.9651    0.0000 C   0  0
   11.2217    7.3790    0.0000 C   0  0
   10.4973    7.3790    0.0000 C   0  0
    9.7729    6.9651    0.0000 C   0  0
    9.0485    7.3790    0.0000 C   0  0
    8.3241    6.9651    0.0000 C   0  0
    7.5998    7.3790    0.0000 C   0  0
    6.8754    6.9651    0.0000 C   0  0
    6.1510    7.3790    0.0000 C   0  0
   19.7494   10.0410    0.0000 C   0  0
   19.0250    9.6261    0.0000 C   0  0
   18.3006   10.0410    0.0000 C   0  0
   17.5762   10.0410    0.0000 C   0  0
   16.8518    9.6261    0.0000 C   0  0
   16.1274   10.0410    0.0000 C   0  0
   15.4030   10.0410    0.0000 C   0  0
   14.6786    9.6261    0.0000 C   0  0
   13.9543   10.0410    0.0000 C   0  0
   13.2299   10.0410    0.0000 C   0  0
   12.5055    9.6261    0.0000 C   0  0
   11.7811   10.0410    0.0000 C   0  0
   11.0567   10.0410    0.0000 C   0  0
   10.3323    9.6261    0.0000 C   0  0
    9.6079   10.0410    0.0000 C   0  0
    8.8835    9.6261    0.0000 C   0  0
    8.1591   10.0410    0.0000 C   0  0
    7.4348    9.6261    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010553

> <Synonyms>
LMGL03010553

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010553

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23288

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5210    7.3891    0.0000 C   0  0
   18.7990    6.9734    0.0000 C   0  0  1  0  0  0
   18.0773    7.3891    0.0000 C   0  0
   17.3553    6.9734    0.0000 O   0  0
   16.6336    7.3891    0.0000 C   0  0
   16.6336    8.2234    0.0000 O   0  0
   18.3818    6.2516    0.0000 O   0  0
   17.6600    5.8345    0.0000 C   0  0
   17.6600    5.0000    0.0000 O   0  0
   16.9383    6.2516    0.0000 C   0  0
   15.9118    6.9734    0.0000 C   0  0
   19.5210    8.2226    0.0000 O   0  0
   20.1103    8.8121    0.0000 C   0  0
   20.1103    9.6456    0.0000 C   0  0
   20.8322    8.3952    0.0000 O   0  0
   16.2110    5.8345    0.0000 C   0  0
   15.4835    6.2516    0.0000 C   0  0
   14.7560    5.8345    0.0000 C   0  0
   14.0286    6.2516    0.0000 C   0  0
   13.3011    5.8345    0.0000 C   0  0
   12.5737    6.2516    0.0000 C   0  0
   11.8462    5.8345    0.0000 C   0  0
   11.1187    5.8345    0.0000 C   0  0
   10.3913    6.2516    0.0000 C   0  0
    9.6638    5.8345    0.0000 C   0  0
    8.9364    5.8345    0.0000 C   0  0
    8.2089    6.2516    0.0000 C   0  0
    7.4814    5.8345    0.0000 C   0  0
    6.7540    5.8345    0.0000 C   0  0
    6.0265    6.2516    0.0000 C   0  0
    5.2991    5.8345    0.0000 C   0  0
   15.1844    7.3891    0.0000 C   0  0
   14.4570    6.9734    0.0000 C   0  0
   13.7295    7.3891    0.0000 C   0  0
   13.0021    6.9734    0.0000 C   0  0
   12.2746    7.3891    0.0000 C   0  0
   11.5471    6.9734    0.0000 C   0  0
   10.8197    7.3891    0.0000 C   0  0
   10.0922    6.9734    0.0000 C   0  0
    9.3648    7.3891    0.0000 C   0  0
    8.6373    6.9734    0.0000 C   0  0
    7.9098    7.3891    0.0000 C   0  0
    7.1824    6.9734    0.0000 C   0  0
    6.4549    7.3891    0.0000 C   0  0
    5.7275    6.9734    0.0000 C   0  0
    5.0000    7.3891    0.0000 C   0  0
   19.3835   10.0624    0.0000 C   0  0
   18.6560    9.6457    0.0000 C   0  0
   17.9286   10.0624    0.0000 C   0  0
   17.2011   10.0624    0.0000 C   0  0
   16.4736    9.6457    0.0000 C   0  0
   15.7462   10.0624    0.0000 C   0  0
   15.0187   10.0624    0.0000 C   0  0
   14.2913    9.6457    0.0000 C   0  0
   13.5638   10.0624    0.0000 C   0  0
   12.8364   10.0624    0.0000 C   0  0
   12.1089    9.6457    0.0000 C   0  0
   11.3814   10.0624    0.0000 C   0  0
   10.6540   10.0624    0.0000 C   0  0
    9.9265    9.6457    0.0000 C   0  0
    9.1991   10.0624    0.0000 C   0  0
    8.4716    9.6457    0.0000 C   0  0
    7.7441   10.0624    0.0000 C   0  0
    7.0167    9.6457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010554

> <Synonyms>
LMGL03010554

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010554

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23289

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5208    7.3891    0.0000 C   0  0
   18.7988    6.9734    0.0000 C   0  0  1  0  0  0
   18.0771    7.3891    0.0000 C   0  0
   17.3551    6.9734    0.0000 O   0  0
   16.6334    7.3891    0.0000 C   0  0
   16.6334    8.2233    0.0000 O   0  0
   18.3816    6.2516    0.0000 O   0  0
   17.6598    5.8344    0.0000 C   0  0
   17.6598    5.0000    0.0000 O   0  0
   16.9381    6.2516    0.0000 C   0  0
   15.9116    6.9734    0.0000 C   0  0
   19.5208    8.2226    0.0000 O   0  0
   20.1101    8.8120    0.0000 C   0  0
   20.1101    9.6456    0.0000 C   0  0
   20.8320    8.3952    0.0000 O   0  0
   16.2108    5.8344    0.0000 C   0  0
   15.4833    6.2516    0.0000 C   0  0
   14.7559    5.8344    0.0000 C   0  0
   14.0284    6.2516    0.0000 C   0  0
   13.3010    5.8344    0.0000 C   0  0
   12.5736    6.2516    0.0000 C   0  0
   11.8461    5.8344    0.0000 C   0  0
   11.1187    5.8344    0.0000 C   0  0
   10.3912    6.2516    0.0000 C   0  0
    9.6638    5.8344    0.0000 C   0  0
    8.9363    5.8344    0.0000 C   0  0
    8.2089    6.2516    0.0000 C   0  0
    7.4814    5.8344    0.0000 C   0  0
    6.7540    6.2516    0.0000 C   0  0
    6.0265    5.8344    0.0000 C   0  0
    5.2991    6.2516    0.0000 C   0  0
   15.1843    7.3891    0.0000 C   0  0
   14.4568    6.9734    0.0000 C   0  0
   13.7294    7.3891    0.0000 C   0  0
   13.0019    6.9734    0.0000 C   0  0
   12.2745    7.3891    0.0000 C   0  0
   11.5470    6.9734    0.0000 C   0  0
   10.8196    7.3891    0.0000 C   0  0
   10.0921    7.3891    0.0000 C   0  0
    9.3647    6.9734    0.0000 C   0  0
    8.6372    7.3891    0.0000 C   0  0
    7.9098    6.9734    0.0000 C   0  0
    7.1823    7.3891    0.0000 C   0  0
    6.4549    6.9734    0.0000 C   0  0
    5.7274    7.3891    0.0000 C   0  0
    5.0000    6.9734    0.0000 C   0  0
   19.3833   10.0623    0.0000 C   0  0
   18.6558    9.6457    0.0000 C   0  0
   17.9284   10.0623    0.0000 C   0  0
   17.2009   10.0623    0.0000 C   0  0
   16.4735    9.6457    0.0000 C   0  0
   15.7460   10.0623    0.0000 C   0  0
   15.0186   10.0623    0.0000 C   0  0
   14.2911    9.6457    0.0000 C   0  0
   13.5637   10.0623    0.0000 C   0  0
   12.8362   10.0623    0.0000 C   0  0
   12.1088    9.6457    0.0000 C   0  0
   11.3813   10.0623    0.0000 C   0  0
   10.6539   10.0623    0.0000 C   0  0
    9.9264    9.6457    0.0000 C   0  0
    9.1990   10.0623    0.0000 C   0  0
    8.4715    9.6457    0.0000 C   0  0
    7.7441   10.0623    0.0000 C   0  0
    7.0167    9.6457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010555

> <Synonyms>
LMGL03010555

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010555

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23290

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5206    7.3890    0.0000 C   0  0
   18.7986    6.9734    0.0000 C   0  0  1  0  0  0
   18.0769    7.3890    0.0000 C   0  0
   17.3549    6.9734    0.0000 O   0  0
   16.6333    7.3890    0.0000 C   0  0
   16.6333    8.2233    0.0000 O   0  0
   18.3814    6.2516    0.0000 O   0  0
   17.6597    5.8344    0.0000 C   0  0
   17.6597    5.0000    0.0000 O   0  0
   16.9380    6.2516    0.0000 C   0  0
   15.9115    6.9734    0.0000 C   0  0
   19.5206    8.2226    0.0000 O   0  0
   20.1099    8.8120    0.0000 C   0  0
   20.1099    9.6455    0.0000 C   0  0
   20.8318    8.3951    0.0000 O   0  0
   16.2106    5.8344    0.0000 C   0  0
   15.4832    6.2516    0.0000 C   0  0
   14.7558    5.8344    0.0000 C   0  0
   14.0283    6.2516    0.0000 C   0  0
   13.3009    5.8344    0.0000 C   0  0
   12.5734    6.2516    0.0000 C   0  0
   11.8460    5.8344    0.0000 C   0  0
   11.1186    5.8344    0.0000 C   0  0
   10.3911    6.2516    0.0000 C   0  0
    9.6637    5.8344    0.0000 C   0  0
    8.9363    6.2516    0.0000 C   0  0
    8.2088    5.8344    0.0000 C   0  0
    7.4814    6.2516    0.0000 C   0  0
    6.7539    5.8344    0.0000 C   0  0
    6.0265    6.2516    0.0000 C   0  0
    5.2991    5.8344    0.0000 C   0  0
   15.1841    7.3890    0.0000 C   0  0
   14.4567    6.9734    0.0000 C   0  0
   13.7293    7.3890    0.0000 C   0  0
   13.0018    6.9734    0.0000 C   0  0
   12.2744    7.3890    0.0000 C   0  0
   11.5469    6.9734    0.0000 C   0  0
   10.8195    7.3890    0.0000 C   0  0
   10.0921    7.3890    0.0000 C   0  0
    9.3646    6.9734    0.0000 C   0  0
    8.6372    7.3890    0.0000 C   0  0
    7.9098    7.3890    0.0000 C   0  0
    7.1823    6.9734    0.0000 C   0  0
    6.4549    7.3890    0.0000 C   0  0
    5.7274    6.9734    0.0000 C   0  0
    5.0000    7.3890    0.0000 C   0  0
   19.3831   10.0623    0.0000 C   0  0
   18.6556    9.6456    0.0000 C   0  0
   17.9282   10.0623    0.0000 C   0  0
   17.2008   10.0623    0.0000 C   0  0
   16.4733    9.6456    0.0000 C   0  0
   15.7459   10.0623    0.0000 C   0  0
   15.0184   10.0623    0.0000 C   0  0
   14.2910    9.6456    0.0000 C   0  0
   13.5636   10.0623    0.0000 C   0  0
   12.8361   10.0623    0.0000 C   0  0
   12.1087    9.6456    0.0000 C   0  0
   11.3813   10.0623    0.0000 C   0  0
   10.6538   10.0623    0.0000 C   0  0
    9.9264    9.6456    0.0000 C   0  0
    9.1989   10.0623    0.0000 C   0  0
    8.4715    9.6456    0.0000 C   0  0
    7.7441   10.0623    0.0000 C   0  0
    7.0166    9.6456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010556

> <Synonyms>
LMGL03010556

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010556

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23291

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.8864    7.3790    0.0000 C   0  0
   19.1675    6.9651    0.0000 C   0  0  1  0  0  0
   18.4488    7.3790    0.0000 C   0  0
   17.7299    6.9651    0.0000 O   0  0
   17.0112    7.3790    0.0000 C   0  0
   17.0112    8.2098    0.0000 O   0  0
   18.7521    6.2464    0.0000 O   0  0
   18.0333    5.8309    0.0000 C   0  0
   18.0333    5.0000    0.0000 O   0  0
   17.3146    6.2464    0.0000 C   0  0
   16.2924    6.9651    0.0000 C   0  0
   19.8864    8.2091    0.0000 O   0  0
   20.4733    8.7960    0.0000 C   0  0
   20.4733    9.6261    0.0000 C   0  0
   21.1922    8.3809    0.0000 O   0  0
   16.5903    5.8309    0.0000 C   0  0
   15.8659    6.2464    0.0000 C   0  0
   15.1415    5.8309    0.0000 C   0  0
   14.4171    6.2464    0.0000 C   0  0
   13.6928    5.8309    0.0000 C   0  0
   12.9684    6.2464    0.0000 C   0  0
   12.2440    5.8309    0.0000 C   0  0
   11.5196    6.2464    0.0000 C   0  0
   10.7952    5.8309    0.0000 C   0  0
   10.0708    6.2464    0.0000 C   0  0
    9.3464    5.8309    0.0000 C   0  0
    8.6220    6.2464    0.0000 C   0  0
    7.8976    5.8309    0.0000 C   0  0
    7.1732    6.2464    0.0000 C   0  0
    6.4488    5.8309    0.0000 C   0  0
    5.7244    6.2464    0.0000 C   0  0
    5.0000    5.8309    0.0000 C   0  0
   15.5681    7.3790    0.0000 C   0  0
   14.8437    6.9651    0.0000 C   0  0
   14.1193    7.3790    0.0000 C   0  0
   13.3949    6.9651    0.0000 C   0  0
   12.6706    7.3790    0.0000 C   0  0
   11.9462    6.9651    0.0000 C   0  0
   11.2218    7.3790    0.0000 C   0  0
   10.4974    6.9651    0.0000 C   0  0
    9.7730    7.3790    0.0000 C   0  0
    9.0486    6.9651    0.0000 C   0  0
    8.3242    7.3790    0.0000 C   0  0
    7.5998    6.9651    0.0000 C   0  0
    6.8754    7.3790    0.0000 C   0  0
    6.1510    6.9651    0.0000 C   0  0
   19.7495   10.0411    0.0000 C   0  0
   19.0251    9.6262    0.0000 C   0  0
   18.3007   10.0411    0.0000 C   0  0
   17.5763   10.0411    0.0000 C   0  0
   16.8519    9.6262    0.0000 C   0  0
   16.1275   10.0411    0.0000 C   0  0
   15.4031   10.0411    0.0000 C   0  0
   14.6787    9.6262    0.0000 C   0  0
   13.9543   10.0411    0.0000 C   0  0
   13.2299   10.0411    0.0000 C   0  0
   12.5055    9.6262    0.0000 C   0  0
   11.7812   10.0411    0.0000 C   0  0
   11.0568   10.0411    0.0000 C   0  0
   10.3324    9.6262    0.0000 C   0  0
    9.6080   10.0411    0.0000 C   0  0
    8.8836   10.0411    0.0000 C   0  0
    8.1592    9.6262    0.0000 C   0  0
    7.4348   10.0411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010558

> <Synonyms>
LMGL03010558

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010558

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23292

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.2863    7.3999    0.0000 C   0  0
   18.5610    6.9824    0.0000 C   0  0  1  0  0  0
   17.8360    7.3999    0.0000 C   0  0
   17.1108    6.9824    0.0000 O   0  0
   16.3858    7.3999    0.0000 C   0  0
   16.3858    8.2379    0.0000 O   0  0
   18.1419    6.2573    0.0000 O   0  0
   17.4169    5.8382    0.0000 C   0  0
   17.4169    5.0000    0.0000 O   0  0
   16.6919    6.2573    0.0000 C   0  0
   15.6607    6.9824    0.0000 C   0  0
   19.2863    8.2372    0.0000 O   0  0
   19.8783    8.8293    0.0000 C   0  0
   19.8783    9.6667    0.0000 C   0  0
   20.6035    8.4106    0.0000 O   0  0
   15.9613    5.8382    0.0000 C   0  0
   15.2305    6.2573    0.0000 C   0  0
   14.4998    5.8382    0.0000 C   0  0
   13.7690    6.2573    0.0000 C   0  0
   13.0383    5.8382    0.0000 C   0  0
   12.3075    6.2573    0.0000 C   0  0
   11.5768    5.8382    0.0000 C   0  0
   10.8460    5.8382    0.0000 C   0  0
   10.1153    6.2573    0.0000 C   0  0
    9.3845    5.8382    0.0000 C   0  0
    8.6538    5.8382    0.0000 C   0  0
    7.9230    6.2573    0.0000 C   0  0
    7.1923    5.8382    0.0000 C   0  0
    6.4615    5.8382    0.0000 C   0  0
    5.7308    6.2573    0.0000 C   0  0
    5.0000    5.8382    0.0000 C   0  0
   14.9301    7.3999    0.0000 C   0  0
   14.1993    6.9824    0.0000 C   0  0
   13.4686    7.3999    0.0000 C   0  0
   12.7378    6.9824    0.0000 C   0  0
   12.0071    7.3999    0.0000 C   0  0
   11.2763    6.9824    0.0000 C   0  0
   10.5456    7.3999    0.0000 C   0  0
    9.8148    7.3999    0.0000 C   0  0
    9.0841    6.9824    0.0000 C   0  0
    8.3533    7.3999    0.0000 C   0  0
    7.6226    6.9824    0.0000 C   0  0
    6.8918    7.3999    0.0000 C   0  0
    6.1611    6.9824    0.0000 C   0  0
    5.4303    7.3999    0.0000 C   0  0
   19.1481   10.0853    0.0000 C   0  0
   18.4174    9.6668    0.0000 C   0  0
   17.6866   10.0853    0.0000 C   0  0
   16.9559   10.0853    0.0000 C   0  0
   16.2251    9.6668    0.0000 C   0  0
   15.4944   10.0853    0.0000 C   0  0
   14.7636   10.0853    0.0000 C   0  0
   14.0329    9.6668    0.0000 C   0  0
   13.3021   10.0853    0.0000 C   0  0
   12.5714   10.0853    0.0000 C   0  0
   11.8406    9.6668    0.0000 C   0  0
   11.1099   10.0853    0.0000 C   0  0
   10.3791   10.0853    0.0000 C   0  0
    9.6484    9.6668    0.0000 C   0  0
    8.9176   10.0853    0.0000 C   0  0
    8.1869   10.0853    0.0000 C   0  0
    7.4561    9.6668    0.0000 C   0  0
    6.7254   10.0853    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010559

> <Synonyms>
LMGL03010559

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010559

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23293

> <Molecular_Formula>
C57H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.68939

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5209    7.3891    0.0000 C   0  0
   18.7989    6.9734    0.0000 C   0  0  1  0  0  0
   18.0772    7.3891    0.0000 C   0  0
   17.3552    6.9734    0.0000 O   0  0
   16.6335    7.3891    0.0000 C   0  0
   16.6335    8.2233    0.0000 O   0  0
   18.3818    6.2516    0.0000 O   0  0
   17.6600    5.8345    0.0000 C   0  0
   17.6600    5.0000    0.0000 O   0  0
   16.9383    6.2516    0.0000 C   0  0
   15.9117    6.9734    0.0000 C   0  0
   19.5209    8.2226    0.0000 O   0  0
   20.1103    8.8121    0.0000 C   0  0
   20.1103    9.6456    0.0000 C   0  0
   20.8322    8.3952    0.0000 O   0  0
   16.2109    5.8345    0.0000 C   0  0
   15.4834    6.2516    0.0000 C   0  0
   14.7560    5.8345    0.0000 C   0  0
   14.0285    6.2516    0.0000 C   0  0
   13.3011    5.8345    0.0000 C   0  0
   12.5736    6.2516    0.0000 C   0  0
   11.8462    5.8345    0.0000 C   0  0
   11.1187    5.8345    0.0000 C   0  0
   10.3913    6.2516    0.0000 C   0  0
    9.6638    5.8345    0.0000 C   0  0
    8.9363    5.8345    0.0000 C   0  0
    8.2089    6.2516    0.0000 C   0  0
    7.4814    5.8345    0.0000 C   0  0
    6.7540    6.2516    0.0000 C   0  0
    6.0265    5.8345    0.0000 C   0  0
    5.2991    6.2516    0.0000 C   0  0
   15.1844    7.3891    0.0000 C   0  0
   14.4569    6.9734    0.0000 C   0  0
   13.7295    7.3891    0.0000 C   0  0
   13.0020    6.9734    0.0000 C   0  0
   12.2746    7.3891    0.0000 C   0  0
   11.5471    6.9734    0.0000 C   0  0
   10.8196    7.3891    0.0000 C   0  0
   10.0922    6.9734    0.0000 C   0  0
    9.3647    7.3891    0.0000 C   0  0
    8.6373    6.9734    0.0000 C   0  0
    7.9098    7.3891    0.0000 C   0  0
    7.1824    6.9734    0.0000 C   0  0
    6.4549    7.3891    0.0000 C   0  0
    5.7275    6.9734    0.0000 C   0  0
    5.0000    7.3891    0.0000 C   0  0
   19.3834   10.0624    0.0000 C   0  0
   18.6560    9.6457    0.0000 C   0  0
   17.9285   10.0624    0.0000 C   0  0
   17.2010   10.0624    0.0000 C   0  0
   16.4736    9.6457    0.0000 C   0  0
   15.7461   10.0624    0.0000 C   0  0
   15.0187   10.0624    0.0000 C   0  0
   14.2912    9.6457    0.0000 C   0  0
   13.5638   10.0624    0.0000 C   0  0
   12.8363   10.0624    0.0000 C   0  0
   12.1089    9.6457    0.0000 C   0  0
   11.3814   10.0624    0.0000 C   0  0
   10.6539   10.0624    0.0000 C   0  0
    9.9265    9.6457    0.0000 C   0  0
    9.1990   10.0624    0.0000 C   0  0
    8.4716   10.0624    0.0000 C   0  0
    7.7441    9.6457    0.0000 C   0  0
    7.0167   10.0624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010560

> <Synonyms>
LMGL03010560

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010560

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23294

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5207    7.3891    0.0000 C   0  0
   18.7987    6.9734    0.0000 C   0  0  1  0  0  0
   18.0770    7.3891    0.0000 C   0  0
   17.3551    6.9734    0.0000 O   0  0
   16.6334    7.3891    0.0000 C   0  0
   16.6334    8.2233    0.0000 O   0  0
   18.3816    6.2516    0.0000 O   0  0
   17.6598    5.8344    0.0000 C   0  0
   17.6598    5.0000    0.0000 O   0  0
   16.9381    6.2516    0.0000 C   0  0
   15.9116    6.9734    0.0000 C   0  0
   19.5207    8.2226    0.0000 O   0  0
   20.1101    8.8120    0.0000 C   0  0
   20.1101    9.6455    0.0000 C   0  0
   20.8319    8.3951    0.0000 O   0  0
   16.2107    5.8344    0.0000 C   0  0
   15.4833    6.2516    0.0000 C   0  0
   14.7559    5.8344    0.0000 C   0  0
   14.0284    6.2516    0.0000 C   0  0
   13.3010    5.8344    0.0000 C   0  0
   12.5735    6.2516    0.0000 C   0  0
   11.8461    5.8344    0.0000 C   0  0
   11.1186    5.8344    0.0000 C   0  0
   10.3912    6.2516    0.0000 C   0  0
    9.6637    5.8344    0.0000 C   0  0
    8.9363    6.2516    0.0000 C   0  0
    8.2088    5.8344    0.0000 C   0  0
    7.4814    6.2516    0.0000 C   0  0
    6.7540    5.8344    0.0000 C   0  0
    6.0265    6.2516    0.0000 C   0  0
    5.2991    5.8344    0.0000 C   0  0
   15.1842    7.3891    0.0000 C   0  0
   14.4568    6.9734    0.0000 C   0  0
   13.7293    7.3891    0.0000 C   0  0
   13.0019    6.9734    0.0000 C   0  0
   12.2745    7.3891    0.0000 C   0  0
   11.5470    6.9734    0.0000 C   0  0
   10.8196    7.3891    0.0000 C   0  0
   10.0921    7.3891    0.0000 C   0  0
    9.3647    6.9734    0.0000 C   0  0
    8.6372    7.3891    0.0000 C   0  0
    7.9098    6.9734    0.0000 C   0  0
    7.1823    7.3891    0.0000 C   0  0
    6.4549    6.9734    0.0000 C   0  0
    5.7274    7.3891    0.0000 C   0  0
    5.0000    6.9734    0.0000 C   0  0
   19.3832   10.0623    0.0000 C   0  0
   18.6558    9.6456    0.0000 C   0  0
   17.9283   10.0623    0.0000 C   0  0
   17.2009   10.0623    0.0000 C   0  0
   16.4734    9.6456    0.0000 C   0  0
   15.7460   10.0623    0.0000 C   0  0
   15.0185   10.0623    0.0000 C   0  0
   14.2911    9.6456    0.0000 C   0  0
   13.5636   10.0623    0.0000 C   0  0
   12.8362   10.0623    0.0000 C   0  0
   12.1088    9.6456    0.0000 C   0  0
   11.3813   10.0623    0.0000 C   0  0
   10.6539   10.0623    0.0000 C   0  0
    9.9264    9.6456    0.0000 C   0  0
    9.1990   10.0623    0.0000 C   0  0
    8.4715   10.0623    0.0000 C   0  0
    7.7441    9.6456    0.0000 C   0  0
    7.0166   10.0623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010561

> <Synonyms>
LMGL03010561

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010561

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23295

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5205    7.3890    0.0000 C   0  0
   18.7985    6.9734    0.0000 C   0  0  1  0  0  0
   18.0769    7.3890    0.0000 C   0  0
   17.3549    6.9734    0.0000 O   0  0
   16.6332    7.3890    0.0000 C   0  0
   16.6332    8.2232    0.0000 O   0  0
   18.3814    6.2516    0.0000 O   0  0
   17.6596    5.8344    0.0000 C   0  0
   17.6596    5.0000    0.0000 O   0  0
   16.9379    6.2516    0.0000 C   0  0
   15.9114    6.9734    0.0000 C   0  0
   19.5205    8.2225    0.0000 O   0  0
   20.1098    8.8120    0.0000 C   0  0
   20.1098    9.6455    0.0000 C   0  0
   20.8317    8.3951    0.0000 O   0  0
   16.2106    5.8344    0.0000 C   0  0
   15.4831    6.2516    0.0000 C   0  0
   14.7557    5.8344    0.0000 C   0  0
   14.0283    6.2516    0.0000 C   0  0
   13.3008    5.8344    0.0000 C   0  0
   12.5734    6.2516    0.0000 C   0  0
   11.8460    5.8344    0.0000 C   0  0
   11.1185    6.2516    0.0000 C   0  0
   10.3911    5.8344    0.0000 C   0  0
    9.6637    6.2516    0.0000 C   0  0
    8.9362    5.8344    0.0000 C   0  0
    8.2088    6.2516    0.0000 C   0  0
    7.4814    5.8344    0.0000 C   0  0
    6.7539    6.2516    0.0000 C   0  0
    6.0265    5.8344    0.0000 C   0  0
    5.2991    6.2516    0.0000 C   0  0
   15.1841    7.3890    0.0000 C   0  0
   14.4567    6.9734    0.0000 C   0  0
   13.7292    7.3890    0.0000 C   0  0
   13.0018    6.9734    0.0000 C   0  0
   12.2744    7.3890    0.0000 C   0  0
   11.5469    6.9734    0.0000 C   0  0
   10.8195    7.3890    0.0000 C   0  0
   10.0920    7.3890    0.0000 C   0  0
    9.3646    6.9734    0.0000 C   0  0
    8.6372    7.3890    0.0000 C   0  0
    7.9097    7.3890    0.0000 C   0  0
    7.1823    6.9734    0.0000 C   0  0
    6.4549    7.3890    0.0000 C   0  0
    5.7274    6.9734    0.0000 C   0  0
    5.0000    7.3890    0.0000 C   0  0
   19.3830   10.0622    0.0000 C   0  0
   18.6556    9.6456    0.0000 C   0  0
   17.9281   10.0622    0.0000 C   0  0
   17.2007   10.0622    0.0000 C   0  0
   16.4733    9.6456    0.0000 C   0  0
   15.7458   10.0622    0.0000 C   0  0
   15.0184   10.0622    0.0000 C   0  0
   14.2910    9.6456    0.0000 C   0  0
   13.5635   10.0622    0.0000 C   0  0
   12.8361   10.0622    0.0000 C   0  0
   12.1087    9.6456    0.0000 C   0  0
   11.3812   10.0622    0.0000 C   0  0
   10.6538   10.0622    0.0000 C   0  0
    9.9264    9.6456    0.0000 C   0  0
    9.1989   10.0622    0.0000 C   0  0
    8.4715   10.0622    0.0000 C   0  0
    7.7440    9.6456    0.0000 C   0  0
    7.0166   10.0622    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010562

> <Synonyms>
LMGL03010562

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010562

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23296

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.1033    7.3692    0.0000 C   0  0
   18.3873    6.9570    0.0000 C   0  0  1  0  0  0
   17.6717    7.3692    0.0000 C   0  0
   16.9557    6.9570    0.0000 O   0  0
   16.2400    7.3692    0.0000 C   0  0
   16.2400    8.1965    0.0000 O   0  0
   17.9736    6.2412    0.0000 O   0  0
   17.2579    5.8275    0.0000 C   0  0
   17.2579    5.0000    0.0000 O   0  0
   16.5422    6.2412    0.0000 C   0  0
   15.5242    6.9570    0.0000 C   0  0
   19.1033    8.1958    0.0000 O   0  0
   19.6878    8.7803    0.0000 C   0  0
   19.6878    9.6069    0.0000 C   0  0
   20.4036    8.3669    0.0000 O   0  0
   15.8209    5.8275    0.0000 C   0  0
   15.0995    6.2412    0.0000 C   0  0
   14.3781    5.8275    0.0000 C   0  0
   13.6567    6.2412    0.0000 C   0  0
   12.9353    5.8275    0.0000 C   0  0
   12.2139    6.2412    0.0000 C   0  0
   11.4925    5.8275    0.0000 C   0  0
   10.7711    5.8275    0.0000 C   0  0
   10.0497    6.2412    0.0000 C   0  0
    9.3284    5.8275    0.0000 C   0  0
    8.6070    5.8275    0.0000 C   0  0
    7.8856    6.2412    0.0000 C   0  0
    7.1642    5.8275    0.0000 C   0  0
    6.4428    5.8275    0.0000 C   0  0
    5.7214    6.2412    0.0000 C   0  0
    5.0000    5.8275    0.0000 C   0  0
   14.8029    7.3692    0.0000 C   0  0
   14.0815    6.9570    0.0000 C   0  0
   13.3601    7.3692    0.0000 C   0  0
   12.6387    6.9570    0.0000 C   0  0
   11.9174    7.3692    0.0000 C   0  0
   11.1960    6.9570    0.0000 C   0  0
   10.4746    7.3692    0.0000 C   0  0
    9.7532    6.9570    0.0000 C   0  0
    9.0318    7.3692    0.0000 C   0  0
    8.3104    6.9570    0.0000 C   0  0
    7.5890    7.3692    0.0000 C   0  0
    6.8676    6.9570    0.0000 C   0  0
    6.1462    7.3692    0.0000 C   0  0
    5.4248    6.9570    0.0000 C   0  0
   18.9670   10.0202    0.0000 C   0  0
   18.2456    9.6070    0.0000 C   0  0
   17.5242   10.0202    0.0000 C   0  0
   16.8028    9.6070    0.0000 C   0  0
   16.0814   10.0202    0.0000 C   0  0
   15.3600    9.6070    0.0000 C   0  0
   14.6386   10.0202    0.0000 C   0  0
   13.9172    9.6070    0.0000 C   0  0
   13.1958   10.0202    0.0000 C   0  0
   12.4744    9.6070    0.0000 C   0  0
   11.7530   10.0202    0.0000 C   0  0
   11.0316    9.6070    0.0000 C   0  0
   10.3103   10.0202    0.0000 C   0  0
    9.5889    9.6070    0.0000 C   0  0
    8.8675   10.0202    0.0000 C   0  0
    8.1461    9.6070    0.0000 C   0  0
    7.4247   10.0202    0.0000 C   0  0
    6.7033    9.6070    0.0000 C   0  0
    5.9819   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010563

> <Synonyms>
LMGL03010563

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010563

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23297

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.1031    7.3691    0.0000 C   0  0
   18.3872    6.9570    0.0000 C   0  0  1  0  0  0
   17.6715    7.3691    0.0000 C   0  0
   16.9555    6.9570    0.0000 O   0  0
   16.2398    7.3691    0.0000 C   0  0
   16.2398    8.1964    0.0000 O   0  0
   17.9735    6.2412    0.0000 O   0  0
   17.2577    5.8275    0.0000 C   0  0
   17.2577    5.0000    0.0000 O   0  0
   16.5420    6.2412    0.0000 C   0  0
   15.5241    6.9570    0.0000 C   0  0
   19.1031    8.1957    0.0000 O   0  0
   19.6875    8.7802    0.0000 C   0  0
   19.6875    9.6068    0.0000 C   0  0
   20.4034    8.3669    0.0000 O   0  0
   15.8207    5.8275    0.0000 C   0  0
   15.0994    6.2412    0.0000 C   0  0
   14.3780    5.8275    0.0000 C   0  0
   13.6566    6.2412    0.0000 C   0  0
   12.9352    5.8275    0.0000 C   0  0
   12.2138    6.2412    0.0000 C   0  0
   11.4924    5.8275    0.0000 C   0  0
   10.7711    5.8275    0.0000 C   0  0
   10.0497    6.2412    0.0000 C   0  0
    9.3283    5.8275    0.0000 C   0  0
    8.6069    5.8275    0.0000 C   0  0
    7.8855    6.2412    0.0000 C   0  0
    7.1641    5.8275    0.0000 C   0  0
    6.4428    6.2412    0.0000 C   0  0
    5.7214    5.8275    0.0000 C   0  0
    5.0000    6.2412    0.0000 C   0  0
   14.8028    7.3691    0.0000 C   0  0
   14.0814    6.9570    0.0000 C   0  0
   13.3600    7.3691    0.0000 C   0  0
   12.6386    6.9570    0.0000 C   0  0
   11.9173    7.3691    0.0000 C   0  0
   11.1959    6.9570    0.0000 C   0  0
   10.4745    7.3691    0.0000 C   0  0
    9.7531    7.3691    0.0000 C   0  0
    9.0317    6.9570    0.0000 C   0  0
    8.3103    7.3691    0.0000 C   0  0
    7.5890    6.9570    0.0000 C   0  0
    6.8676    7.3691    0.0000 C   0  0
    6.1462    6.9570    0.0000 C   0  0
    5.4248    7.3691    0.0000 C   0  0
   18.9668   10.0201    0.0000 C   0  0
   18.2454    9.6069    0.0000 C   0  0
   17.5240   10.0201    0.0000 C   0  0
   16.8026    9.6069    0.0000 C   0  0
   16.0812   10.0201    0.0000 C   0  0
   15.3599    9.6069    0.0000 C   0  0
   14.6385   10.0201    0.0000 C   0  0
   13.9171    9.6069    0.0000 C   0  0
   13.1957   10.0201    0.0000 C   0  0
   12.4743    9.6069    0.0000 C   0  0
   11.7529   10.0201    0.0000 C   0  0
   11.0316    9.6069    0.0000 C   0  0
   10.3102   10.0201    0.0000 C   0  0
    9.5888    9.6069    0.0000 C   0  0
    8.8674   10.0201    0.0000 C   0  0
    8.1460    9.6069    0.0000 C   0  0
    7.4246   10.0201    0.0000 C   0  0
    6.7033    9.6069    0.0000 C   0  0
    5.9819   10.0201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010564

> <Synonyms>
LMGL03010564

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010564

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23298

> <Molecular_Formula>
C58H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3394    7.3592    0.0000 C   0  0
   18.6264    6.9488    0.0000 C   0  0  1  0  0  0
   17.9137    7.3592    0.0000 C   0  0
   17.2008    6.9488    0.0000 O   0  0
   16.4881    7.3592    0.0000 C   0  0
   16.4881    8.1830    0.0000 O   0  0
   18.2145    6.2360    0.0000 O   0  0
   17.5017    5.8240    0.0000 C   0  0
   17.5017    5.0000    0.0000 O   0  0
   16.7890    6.2360    0.0000 C   0  0
   15.7753    6.9488    0.0000 C   0  0
   19.3394    8.1823    0.0000 O   0  0
   19.9214    8.7644    0.0000 C   0  0
   19.9214    9.5875    0.0000 C   0  0
   20.6342    8.3528    0.0000 O   0  0
   16.0708    5.8240    0.0000 C   0  0
   15.3524    6.2360    0.0000 C   0  0
   14.6340    5.8240    0.0000 C   0  0
   13.9157    6.2360    0.0000 C   0  0
   13.1973    5.8240    0.0000 C   0  0
   12.4789    6.2360    0.0000 C   0  0
   11.7606    5.8240    0.0000 C   0  0
   11.0422    5.8240    0.0000 C   0  0
   10.3239    6.2360    0.0000 C   0  0
    9.6055    5.8240    0.0000 C   0  0
    8.8871    6.2360    0.0000 C   0  0
    8.1688    5.8240    0.0000 C   0  0
    7.4504    6.2360    0.0000 C   0  0
    6.7320    5.8240    0.0000 C   0  0
    6.0137    6.2360    0.0000 C   0  0
    5.2953    5.8240    0.0000 C   0  0
   15.0571    7.3592    0.0000 C   0  0
   14.3387    6.9488    0.0000 C   0  0
   13.6203    7.3592    0.0000 C   0  0
   12.9020    6.9488    0.0000 C   0  0
   12.1836    7.3592    0.0000 C   0  0
   11.4653    6.9488    0.0000 C   0  0
   10.7469    7.3592    0.0000 C   0  0
   10.0285    6.9488    0.0000 C   0  0
    9.3102    7.3592    0.0000 C   0  0
    8.5918    6.9488    0.0000 C   0  0
    7.8734    7.3592    0.0000 C   0  0
    7.1551    6.9488    0.0000 C   0  0
    6.4367    7.3592    0.0000 C   0  0
    5.7184    6.9488    0.0000 C   0  0
    5.0000    7.3592    0.0000 C   0  0
   19.2036    9.9991    0.0000 C   0  0
   18.4852    9.5876    0.0000 C   0  0
   17.7669    9.9991    0.0000 C   0  0
   17.0485    9.5876    0.0000 C   0  0
   16.3302    9.9991    0.0000 C   0  0
   15.6118    9.5876    0.0000 C   0  0
   14.8934    9.9991    0.0000 C   0  0
   14.1751    9.5876    0.0000 C   0  0
   13.4567    9.9991    0.0000 C   0  0
   12.7384    9.5876    0.0000 C   0  0
   12.0200    9.9991    0.0000 C   0  0
   11.3016    9.5876    0.0000 C   0  0
   10.5833    9.9991    0.0000 C   0  0
    9.8649    9.5876    0.0000 C   0  0
    9.1465    9.9991    0.0000 C   0  0
    8.4282    9.5876    0.0000 C   0  0
    7.7098    9.9991    0.0000 C   0  0
    6.9915    9.5876    0.0000 C   0  0
    6.2731    9.9991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010565

> <Synonyms>
LMGL03010565

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010565

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23299

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3392    7.3592    0.0000 C   0  0
   18.6262    6.9487    0.0000 C   0  0  1  0  0  0
   17.9136    7.3592    0.0000 C   0  0
   17.2006    6.9487    0.0000 O   0  0
   16.4879    7.3592    0.0000 C   0  0
   16.4879    8.1830    0.0000 O   0  0
   18.2143    6.2360    0.0000 O   0  0
   17.5015    5.8240    0.0000 C   0  0
   17.5015    5.0000    0.0000 O   0  0
   16.7889    6.2360    0.0000 C   0  0
   15.7752    6.9487    0.0000 C   0  0
   19.3392    8.1823    0.0000 O   0  0
   19.9212    8.7644    0.0000 C   0  0
   19.9212    9.5875    0.0000 C   0  0
   20.6340    8.3527    0.0000 O   0  0
   16.0706    5.8240    0.0000 C   0  0
   15.3522    6.2360    0.0000 C   0  0
   14.6339    5.8240    0.0000 C   0  0
   13.9155    6.2360    0.0000 C   0  0
   13.1972    5.8240    0.0000 C   0  0
   12.4788    6.2360    0.0000 C   0  0
   11.7605    5.8240    0.0000 C   0  0
   11.0421    6.2360    0.0000 C   0  0
   10.3238    5.8240    0.0000 C   0  0
    9.6054    6.2360    0.0000 C   0  0
    8.8871    5.8240    0.0000 C   0  0
    8.1687    6.2360    0.0000 C   0  0
    7.4504    5.8240    0.0000 C   0  0
    6.7320    6.2360    0.0000 C   0  0
    6.0137    5.8240    0.0000 C   0  0
    5.2953    6.2360    0.0000 C   0  0
   15.0569    7.3592    0.0000 C   0  0
   14.3386    6.9487    0.0000 C   0  0
   13.6202    7.3592    0.0000 C   0  0
   12.9019    6.9487    0.0000 C   0  0
   12.1835    7.3592    0.0000 C   0  0
   11.4652    6.9487    0.0000 C   0  0
   10.7468    7.3592    0.0000 C   0  0
   10.0285    7.3592    0.0000 C   0  0
    9.3101    6.9487    0.0000 C   0  0
    8.5918    7.3592    0.0000 C   0  0
    7.8734    6.9487    0.0000 C   0  0
    7.1551    7.3592    0.0000 C   0  0
    6.4367    6.9487    0.0000 C   0  0
    5.7184    7.3592    0.0000 C   0  0
    5.0000    6.9487    0.0000 C   0  0
   19.2034    9.9990    0.0000 C   0  0
   18.4851    9.5876    0.0000 C   0  0
   17.7667    9.9990    0.0000 C   0  0
   17.0484    9.5876    0.0000 C   0  0
   16.3300    9.9990    0.0000 C   0  0
   15.6117    9.5876    0.0000 C   0  0
   14.8933    9.9990    0.0000 C   0  0
   14.1749    9.5876    0.0000 C   0  0
   13.4566    9.9990    0.0000 C   0  0
   12.7382    9.5876    0.0000 C   0  0
   12.0199    9.9990    0.0000 C   0  0
   11.3015    9.5876    0.0000 C   0  0
   10.5832    9.9990    0.0000 C   0  0
    9.8648    9.5876    0.0000 C   0  0
    9.1465    9.9990    0.0000 C   0  0
    8.4281    9.5876    0.0000 C   0  0
    7.7098    9.9990    0.0000 C   0  0
    6.9914    9.5876    0.0000 C   0  0
    6.2731    9.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010566

> <Synonyms>
LMGL03010566

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010566

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23300

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.4298    7.3741    0.0000 C   0  0
   18.7123    6.9610    0.0000 C   0  0  1  0  0  0
   17.9952    7.3741    0.0000 C   0  0
   17.2777    6.9610    0.0000 O   0  0
   16.5605    7.3741    0.0000 C   0  0
   16.5605    8.2031    0.0000 O   0  0
   18.2978    6.2438    0.0000 O   0  0
   17.5805    5.8292    0.0000 C   0  0
   17.5805    5.0000    0.0000 O   0  0
   16.8633    6.2438    0.0000 C   0  0
   15.8433    6.9610    0.0000 C   0  0
   19.4298    8.2024    0.0000 O   0  0
   20.0155    8.7882    0.0000 C   0  0
   20.0155    9.6165    0.0000 C   0  0
   20.7328    8.3739    0.0000 O   0  0
   16.1406    5.8292    0.0000 C   0  0
   15.4177    6.2438    0.0000 C   0  0
   14.6948    5.8292    0.0000 C   0  0
   13.9719    6.2438    0.0000 C   0  0
   13.2490    5.8292    0.0000 C   0  0
   12.5261    6.2438    0.0000 C   0  0
   11.8032    5.8292    0.0000 C   0  0
   11.0803    5.8292    0.0000 C   0  0
   10.3574    6.2438    0.0000 C   0  0
    9.6345    5.8292    0.0000 C   0  0
    8.9116    5.8292    0.0000 C   0  0
    8.1888    6.2438    0.0000 C   0  0
    7.4659    5.8292    0.0000 C   0  0
    6.7430    6.2438    0.0000 C   0  0
    6.0201    5.8292    0.0000 C   0  0
   15.1205    7.3741    0.0000 C   0  0
   14.3976    6.9610    0.0000 C   0  0
   13.6747    7.3741    0.0000 C   0  0
   12.9518    6.9610    0.0000 C   0  0
   12.2289    7.3741    0.0000 C   0  0
   11.5060    6.9610    0.0000 C   0  0
   10.7831    7.3741    0.0000 C   0  0
   10.0602    7.3741    0.0000 C   0  0
    9.3373    6.9610    0.0000 C   0  0
    8.6145    7.3741    0.0000 C   0  0
    7.8916    7.3741    0.0000 C   0  0
    7.1687    6.9610    0.0000 C   0  0
    6.4458    7.3741    0.0000 C   0  0
    5.7229    6.9610    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
   19.2932   10.0306    0.0000 C   0  0
   18.5703    9.6166    0.0000 C   0  0
   17.8474   10.0306    0.0000 C   0  0
   17.1245    9.6166    0.0000 C   0  0
   16.4016   10.0306    0.0000 C   0  0
   15.6787    9.6166    0.0000 C   0  0
   14.9558   10.0306    0.0000 C   0  0
   14.2329    9.6166    0.0000 C   0  0
   13.5100   10.0306    0.0000 C   0  0
   12.7871    9.6166    0.0000 C   0  0
   12.0643   10.0306    0.0000 C   0  0
   11.3414    9.6166    0.0000 C   0  0
   10.6185   10.0306    0.0000 C   0  0
    9.8956    9.6166    0.0000 C   0  0
    9.1727   10.0306    0.0000 C   0  0
    8.4498    9.6166    0.0000 C   0  0
    7.7269   10.0306    0.0000 C   0  0
    7.0040    9.6166    0.0000 C   0  0
    6.2811   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010567

> <Synonyms>
LMGL03010567

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010567

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23301

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0727    7.3640    0.0000 C   0  0
   18.3583    6.9527    0.0000 C   0  0  1  0  0  0
   17.6442    7.3640    0.0000 C   0  0
   16.9298    6.9527    0.0000 O   0  0
   16.2156    7.3640    0.0000 C   0  0
   16.2156    8.1895    0.0000 O   0  0
   17.9455    6.2385    0.0000 O   0  0
   17.2313    5.8257    0.0000 C   0  0
   17.2313    5.0000    0.0000 O   0  0
   16.5172    6.2385    0.0000 C   0  0
   15.5014    6.9527    0.0000 C   0  0
   19.0727    8.1888    0.0000 O   0  0
   19.6559    8.7721    0.0000 C   0  0
   19.6559    9.5969    0.0000 C   0  0
   20.3702    8.3596    0.0000 O   0  0
   15.7974    5.8257    0.0000 C   0  0
   15.0776    6.2385    0.0000 C   0  0
   14.3578    5.8257    0.0000 C   0  0
   13.6379    6.2385    0.0000 C   0  0
   12.9181    5.8257    0.0000 C   0  0
   12.1983    6.2385    0.0000 C   0  0
   11.4785    5.8257    0.0000 C   0  0
   10.7586    5.8257    0.0000 C   0  0
   10.0388    6.2385    0.0000 C   0  0
    9.3190    5.8257    0.0000 C   0  0
    8.5991    5.8257    0.0000 C   0  0
    7.8793    6.2385    0.0000 C   0  0
    7.1595    5.8257    0.0000 C   0  0
    6.4397    6.2385    0.0000 C   0  0
    5.7198    5.8257    0.0000 C   0  0
    5.0000    6.2385    0.0000 C   0  0
   14.7817    7.3640    0.0000 C   0  0
   14.0618    6.9527    0.0000 C   0  0
   13.3420    7.3640    0.0000 C   0  0
   12.6222    6.9527    0.0000 C   0  0
   11.9024    7.3640    0.0000 C   0  0
   11.1825    6.9527    0.0000 C   0  0
   10.4627    7.3640    0.0000 C   0  0
    9.7429    6.9527    0.0000 C   0  0
    9.0230    7.3640    0.0000 C   0  0
    8.3032    6.9527    0.0000 C   0  0
    7.5834    7.3640    0.0000 C   0  0
    6.8636    6.9527    0.0000 C   0  0
    6.1437    7.3640    0.0000 C   0  0
    5.4239    6.9527    0.0000 C   0  0
   18.9367   10.0093    0.0000 C   0  0
   18.2168    9.5970    0.0000 C   0  0
   17.4970   10.0093    0.0000 C   0  0
   16.7772    9.5970    0.0000 C   0  0
   16.0574   10.0093    0.0000 C   0  0
   15.3375    9.5970    0.0000 C   0  0
   14.6177   10.0093    0.0000 C   0  0
   13.8979    9.5970    0.0000 C   0  0
   13.1780   10.0093    0.0000 C   0  0
   12.4582    9.5970    0.0000 C   0  0
   11.7384   10.0093    0.0000 C   0  0
   11.0186    9.5970    0.0000 C   0  0
   10.2987   10.0093    0.0000 C   0  0
    9.5789    9.5970    0.0000 C   0  0
    8.8591   10.0093    0.0000 C   0  0
    8.1393    9.5970    0.0000 C   0  0
    7.4194   10.0093    0.0000 C   0  0
    6.6996    9.5970    0.0000 C   0  0
    5.9798   10.0093    0.0000 C   0  0
    5.2599    9.5970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010568

> <Synonyms>
LMGL03010568

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010568

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23302

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0725    7.3640    0.0000 C   0  0
   18.3581    6.9527    0.0000 C   0  0  1  0  0  0
   17.6440    7.3640    0.0000 C   0  0
   16.9296    6.9527    0.0000 O   0  0
   16.2155    7.3640    0.0000 C   0  0
   16.2155    8.1895    0.0000 O   0  0
   17.9453    6.2385    0.0000 O   0  0
   17.2311    5.8257    0.0000 C   0  0
   17.2311    5.0000    0.0000 O   0  0
   16.5170    6.2385    0.0000 C   0  0
   15.5012    6.9527    0.0000 C   0  0
   19.0725    8.1888    0.0000 O   0  0
   19.6557    8.7720    0.0000 C   0  0
   19.6557    9.5968    0.0000 C   0  0
   20.3700    8.3596    0.0000 O   0  0
   15.7973    5.8257    0.0000 C   0  0
   15.0775    6.2385    0.0000 C   0  0
   14.3576    5.8257    0.0000 C   0  0
   13.6378    6.2385    0.0000 C   0  0
   12.9180    5.8257    0.0000 C   0  0
   12.1982    6.2385    0.0000 C   0  0
   11.4784    5.8257    0.0000 C   0  0
   10.7585    5.8257    0.0000 C   0  0
   10.0387    6.2385    0.0000 C   0  0
    9.3189    5.8257    0.0000 C   0  0
    8.5991    6.2385    0.0000 C   0  0
    7.8793    5.8257    0.0000 C   0  0
    7.1595    6.2385    0.0000 C   0  0
    6.4396    5.8257    0.0000 C   0  0
    5.7198    6.2385    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   14.7815    7.3640    0.0000 C   0  0
   14.0617    6.9527    0.0000 C   0  0
   13.3419    7.3640    0.0000 C   0  0
   12.6221    6.9527    0.0000 C   0  0
   11.9023    7.3640    0.0000 C   0  0
   11.1824    6.9527    0.0000 C   0  0
   10.4626    7.3640    0.0000 C   0  0
    9.7428    7.3640    0.0000 C   0  0
    9.0230    6.9527    0.0000 C   0  0
    8.3032    7.3640    0.0000 C   0  0
    7.5833    6.9527    0.0000 C   0  0
    6.8635    7.3640    0.0000 C   0  0
    6.1437    6.9527    0.0000 C   0  0
    5.4239    7.3640    0.0000 C   0  0
   18.9365   10.0092    0.0000 C   0  0
   18.2167    9.5969    0.0000 C   0  0
   17.4968   10.0092    0.0000 C   0  0
   16.7770    9.5969    0.0000 C   0  0
   16.0572   10.0092    0.0000 C   0  0
   15.3374    9.5969    0.0000 C   0  0
   14.6176   10.0092    0.0000 C   0  0
   13.8978    9.5969    0.0000 C   0  0
   13.1779   10.0092    0.0000 C   0  0
   12.4581    9.5969    0.0000 C   0  0
   11.7383   10.0092    0.0000 C   0  0
   11.0185    9.5969    0.0000 C   0  0
   10.2987   10.0092    0.0000 C   0  0
    9.5788    9.5969    0.0000 C   0  0
    8.8590   10.0092    0.0000 C   0  0
    8.1392    9.5969    0.0000 C   0  0
    7.4194   10.0092    0.0000 C   0  0
    6.6996    9.5969    0.0000 C   0  0
    5.9798   10.0092    0.0000 C   0  0
    5.2599    9.5969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010569

> <Synonyms>
LMGL03010569

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010569

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23303

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3098    7.3544    0.0000 C   0  0
   18.5983    6.9447    0.0000 C   0  0  1  0  0  0
   17.8871    7.3544    0.0000 C   0  0
   17.1756    6.9447    0.0000 O   0  0
   16.4644    7.3544    0.0000 C   0  0
   16.4644    8.1765    0.0000 O   0  0
   18.1872    6.2334    0.0000 O   0  0
   17.4759    5.8223    0.0000 C   0  0
   17.4759    5.0000    0.0000 O   0  0
   16.7647    6.2334    0.0000 C   0  0
   15.7531    6.9447    0.0000 C   0  0
   19.3098    8.1758    0.0000 O   0  0
   19.8906    8.7566    0.0000 C   0  0
   19.8906    9.5781    0.0000 C   0  0
   20.6020    8.3458    0.0000 O   0  0
   16.0479    5.8223    0.0000 C   0  0
   15.3310    6.2334    0.0000 C   0  0
   14.6141    5.8223    0.0000 C   0  0
   13.8973    6.2334    0.0000 C   0  0
   13.1804    5.8223    0.0000 C   0  0
   12.4635    6.2334    0.0000 C   0  0
   11.7466    5.8223    0.0000 C   0  0
   11.0298    6.2334    0.0000 C   0  0
   10.3129    5.8223    0.0000 C   0  0
    9.5960    6.2334    0.0000 C   0  0
    8.8791    5.8223    0.0000 C   0  0
    8.1622    6.2334    0.0000 C   0  0
    7.4454    5.8223    0.0000 C   0  0
    6.7285    6.2334    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
    5.2947    6.2334    0.0000 C   0  0
   15.0363    7.3544    0.0000 C   0  0
   14.3194    6.9447    0.0000 C   0  0
   13.6026    7.3544    0.0000 C   0  0
   12.8857    6.9447    0.0000 C   0  0
   12.1688    7.3544    0.0000 C   0  0
   11.4519    6.9447    0.0000 C   0  0
   10.7350    7.3544    0.0000 C   0  0
   10.0182    6.9447    0.0000 C   0  0
    9.3013    7.3544    0.0000 C   0  0
    8.5844    6.9447    0.0000 C   0  0
    7.8675    7.3544    0.0000 C   0  0
    7.1506    6.9447    0.0000 C   0  0
    6.4338    7.3544    0.0000 C   0  0
    5.7169    6.9447    0.0000 C   0  0
    5.0000    7.3544    0.0000 C   0  0
   19.1743    9.9888    0.0000 C   0  0
   18.4574    9.5782    0.0000 C   0  0
   17.7405    9.9888    0.0000 C   0  0
   17.0237    9.5782    0.0000 C   0  0
   16.3068    9.9888    0.0000 C   0  0
   15.5899    9.5782    0.0000 C   0  0
   14.8730    9.9888    0.0000 C   0  0
   14.1561    9.5782    0.0000 C   0  0
   13.4393    9.9888    0.0000 C   0  0
   12.7224    9.5782    0.0000 C   0  0
   12.0055    9.9888    0.0000 C   0  0
   11.2886    9.5782    0.0000 C   0  0
   10.5717    9.9888    0.0000 C   0  0
    9.8549    9.5782    0.0000 C   0  0
    9.1380    9.9888    0.0000 C   0  0
    8.4211    9.5782    0.0000 C   0  0
    7.7042    9.9888    0.0000 C   0  0
    6.9873    9.5782    0.0000 C   0  0
    6.2705    9.9888    0.0000 C   0  0
    5.5536    9.5782    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010570

> <Synonyms>
LMGL03010570

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010570

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23304

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3982    7.3689    0.0000 C   0  0
   18.6823    6.9567    0.0000 C   0  0  1  0  0  0
   17.9667    7.3689    0.0000 C   0  0
   17.2508    6.9567    0.0000 O   0  0
   16.5352    7.3689    0.0000 C   0  0
   16.5352    8.1961    0.0000 O   0  0
   18.2686    6.2410    0.0000 O   0  0
   17.5530    5.8274    0.0000 C   0  0
   17.5530    5.0000    0.0000 O   0  0
   16.8374    6.2410    0.0000 C   0  0
   15.8195    6.9567    0.0000 C   0  0
   19.3982    8.1954    0.0000 O   0  0
   19.9826    8.7799    0.0000 C   0  0
   19.9826    9.6063    0.0000 C   0  0
   20.6984    8.3665    0.0000 O   0  0
   16.1161    5.8274    0.0000 C   0  0
   15.3948    6.2410    0.0000 C   0  0
   14.6735    5.8274    0.0000 C   0  0
   13.9522    6.2410    0.0000 C   0  0
   13.2309    5.8274    0.0000 C   0  0
   12.5096    6.2410    0.0000 C   0  0
   11.7883    5.8274    0.0000 C   0  0
   11.0670    5.8274    0.0000 C   0  0
   10.3457    6.2410    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    5.8274    0.0000 C   0  0
    8.1818    6.2410    0.0000 C   0  0
    7.4605    5.8274    0.0000 C   0  0
    6.7392    6.2410    0.0000 C   0  0
    6.0178    5.8274    0.0000 C   0  0
   15.0983    7.3689    0.0000 C   0  0
   14.3770    6.9567    0.0000 C   0  0
   13.6557    7.3689    0.0000 C   0  0
   12.9344    6.9567    0.0000 C   0  0
   12.2131    7.3689    0.0000 C   0  0
   11.4918    6.9567    0.0000 C   0  0
   10.7705    7.3689    0.0000 C   0  0
   10.0492    7.3689    0.0000 C   0  0
    9.3278    6.9567    0.0000 C   0  0
    8.6065    7.3689    0.0000 C   0  0
    7.8852    6.9567    0.0000 C   0  0
    7.1639    7.3689    0.0000 C   0  0
    6.4426    6.9567    0.0000 C   0  0
    5.7213    7.3689    0.0000 C   0  0
    5.0000    6.9567    0.0000 C   0  0
   19.2618   10.0196    0.0000 C   0  0
   18.5405    9.6064    0.0000 C   0  0
   17.8192   10.0196    0.0000 C   0  0
   17.0979    9.6064    0.0000 C   0  0
   16.3766   10.0196    0.0000 C   0  0
   15.6553    9.6064    0.0000 C   0  0
   14.9340   10.0196    0.0000 C   0  0
   14.2127    9.6064    0.0000 C   0  0
   13.4914   10.0196    0.0000 C   0  0
   12.7701    9.6064    0.0000 C   0  0
   12.0488   10.0196    0.0000 C   0  0
   11.3275    9.6064    0.0000 C   0  0
   10.6062   10.0196    0.0000 C   0  0
    9.8849    9.6064    0.0000 C   0  0
    9.1635   10.0196    0.0000 C   0  0
    8.4422    9.6064    0.0000 C   0  0
    7.7209   10.0196    0.0000 C   0  0
    6.9996    9.6064    0.0000 C   0  0
    6.2783   10.0196    0.0000 C   0  0
    5.5570    9.6064    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010571

> <Synonyms>
LMGL03010571

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010571

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23305

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0727    7.3640    0.0000 C   0  0
   18.3582    6.9527    0.0000 C   0  0  1  0  0  0
   17.6441    7.3640    0.0000 C   0  0
   16.9297    6.9527    0.0000 O   0  0
   16.2156    7.3640    0.0000 C   0  0
   16.2156    8.1895    0.0000 O   0  0
   17.9454    6.2385    0.0000 O   0  0
   17.2312    5.8257    0.0000 C   0  0
   17.2312    5.0000    0.0000 O   0  0
   16.5171    6.2385    0.0000 C   0  0
   15.5013    6.9527    0.0000 C   0  0
   19.0727    8.1888    0.0000 O   0  0
   19.6558    8.7721    0.0000 C   0  0
   19.6558    9.5969    0.0000 C   0  0
   20.3702    8.3596    0.0000 O   0  0
   15.7974    5.8257    0.0000 C   0  0
   15.0775    6.2385    0.0000 C   0  0
   14.3577    5.8257    0.0000 C   0  0
   13.6379    6.2385    0.0000 C   0  0
   12.9181    5.8257    0.0000 C   0  0
   12.1982    6.2385    0.0000 C   0  0
   11.4784    5.8257    0.0000 C   0  0
   10.7586    5.8257    0.0000 C   0  0
   10.0388    6.2385    0.0000 C   0  0
    9.3189    5.8257    0.0000 C   0  0
    8.5991    6.2385    0.0000 C   0  0
    7.8793    5.8257    0.0000 C   0  0
    7.1595    6.2385    0.0000 C   0  0
    6.4396    5.8257    0.0000 C   0  0
    5.7198    6.2385    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   14.7816    7.3640    0.0000 C   0  0
   14.0618    6.9527    0.0000 C   0  0
   13.3420    7.3640    0.0000 C   0  0
   12.6221    6.9527    0.0000 C   0  0
   11.9023    7.3640    0.0000 C   0  0
   11.1825    6.9527    0.0000 C   0  0
   10.4627    7.3640    0.0000 C   0  0
    9.7428    6.9527    0.0000 C   0  0
    9.0230    7.3640    0.0000 C   0  0
    8.3032    6.9527    0.0000 C   0  0
    7.5834    7.3640    0.0000 C   0  0
    6.8635    6.9527    0.0000 C   0  0
    6.1437    7.3640    0.0000 C   0  0
    5.4239    6.9527    0.0000 C   0  0
   18.9366   10.0093    0.0000 C   0  0
   18.2168    9.5970    0.0000 C   0  0
   17.4970   10.0093    0.0000 C   0  0
   16.7771    9.5970    0.0000 C   0  0
   16.0573   10.0093    0.0000 C   0  0
   15.3375    9.5970    0.0000 C   0  0
   14.6177   10.0093    0.0000 C   0  0
   13.8978    9.5970    0.0000 C   0  0
   13.1780   10.0093    0.0000 C   0  0
   12.4582    9.5970    0.0000 C   0  0
   11.7384   10.0093    0.0000 C   0  0
   11.0185   10.0093    0.0000 C   0  0
   10.2987    9.5970    0.0000 C   0  0
    9.5789   10.0093    0.0000 C   0  0
    8.8591    9.5970    0.0000 C   0  0
    8.1392   10.0093    0.0000 C   0  0
    7.4194    9.5970    0.0000 C   0  0
    6.6996   10.0093    0.0000 C   0  0
    5.9798    9.5970    0.0000 C   0  0
    5.2599   10.0093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010572

> <Synonyms>
LMGL03010572

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010572

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23306

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0725    7.3640    0.0000 C   0  0
   18.3581    6.9527    0.0000 C   0  0  1  0  0  0
   17.6439    7.3640    0.0000 C   0  0
   16.9295    6.9527    0.0000 O   0  0
   16.2154    7.3640    0.0000 C   0  0
   16.2154    8.1895    0.0000 O   0  0
   17.9453    6.2385    0.0000 O   0  0
   17.2311    5.8257    0.0000 C   0  0
   17.2311    5.0000    0.0000 O   0  0
   16.5169    6.2385    0.0000 C   0  0
   15.5012    6.9527    0.0000 C   0  0
   19.0725    8.1888    0.0000 O   0  0
   19.6556    8.7720    0.0000 C   0  0
   19.6556    9.5968    0.0000 C   0  0
   20.3699    8.3595    0.0000 O   0  0
   15.7972    5.8257    0.0000 C   0  0
   15.0774    6.2385    0.0000 C   0  0
   14.3576    5.8257    0.0000 C   0  0
   13.6378    6.2385    0.0000 C   0  0
   12.9180    5.8257    0.0000 C   0  0
   12.1981    6.2385    0.0000 C   0  0
   11.4783    5.8257    0.0000 C   0  0
   10.7585    6.2385    0.0000 C   0  0
   10.0387    5.8257    0.0000 C   0  0
    9.3189    6.2385    0.0000 C   0  0
    8.5991    5.8257    0.0000 C   0  0
    7.8793    6.2385    0.0000 C   0  0
    7.1594    5.8257    0.0000 C   0  0
    6.4396    6.2385    0.0000 C   0  0
    5.7198    5.8257    0.0000 C   0  0
    5.0000    6.2385    0.0000 C   0  0
   14.7815    7.3640    0.0000 C   0  0
   14.0617    6.9527    0.0000 C   0  0
   13.3419    7.3640    0.0000 C   0  0
   12.6220    6.9527    0.0000 C   0  0
   11.9022    7.3640    0.0000 C   0  0
   11.1824    6.9527    0.0000 C   0  0
   10.4626    7.3640    0.0000 C   0  0
    9.7428    7.3640    0.0000 C   0  0
    9.0230    6.9527    0.0000 C   0  0
    8.3032    7.3640    0.0000 C   0  0
    7.5833    6.9527    0.0000 C   0  0
    6.8635    7.3640    0.0000 C   0  0
    6.1437    6.9527    0.0000 C   0  0
    5.4239    7.3640    0.0000 C   0  0
   18.9364   10.0092    0.0000 C   0  0
   18.2166    9.5969    0.0000 C   0  0
   17.4968   10.0092    0.0000 C   0  0
   16.7770    9.5969    0.0000 C   0  0
   16.0572   10.0092    0.0000 C   0  0
   15.3373    9.5969    0.0000 C   0  0
   14.6175   10.0092    0.0000 C   0  0
   13.8977    9.5969    0.0000 C   0  0
   13.1779   10.0092    0.0000 C   0  0
   12.4581    9.5969    0.0000 C   0  0
   11.7383   10.0092    0.0000 C   0  0
   11.0185   10.0092    0.0000 C   0  0
   10.2986    9.5969    0.0000 C   0  0
    9.5788   10.0092    0.0000 C   0  0
    8.8590    9.5969    0.0000 C   0  0
    8.1392   10.0092    0.0000 C   0  0
    7.4194    9.5969    0.0000 C   0  0
    6.6996   10.0092    0.0000 C   0  0
    5.9797    9.5969    0.0000 C   0  0
    5.2599   10.0092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010573

> <Synonyms>
LMGL03010573

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010573

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23307

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3983    7.3689    0.0000 C   0  0
   18.6824    6.9568    0.0000 C   0  0  1  0  0  0
   17.9668    7.3689    0.0000 C   0  0
   17.2509    6.9568    0.0000 O   0  0
   16.5353    7.3689    0.0000 C   0  0
   16.5353    8.1961    0.0000 O   0  0
   18.2688    6.2411    0.0000 O   0  0
   17.5531    5.8274    0.0000 C   0  0
   17.5531    5.0000    0.0000 O   0  0
   16.8375    6.2411    0.0000 C   0  0
   15.8196    6.9568    0.0000 C   0  0
   19.3983    8.1954    0.0000 O   0  0
   19.9827    8.7799    0.0000 C   0  0
   19.9827    9.6064    0.0000 C   0  0
   20.6985    8.3665    0.0000 O   0  0
   16.1163    5.8274    0.0000 C   0  0
   15.3949    6.2411    0.0000 C   0  0
   14.6736    5.8274    0.0000 C   0  0
   13.9523    6.2411    0.0000 C   0  0
   13.2310    5.8274    0.0000 C   0  0
   12.5097    6.2411    0.0000 C   0  0
   11.7884    5.8274    0.0000 C   0  0
   11.0671    5.8274    0.0000 C   0  0
   10.3457    6.2411    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    5.8274    0.0000 C   0  0
    8.1818    6.2411    0.0000 C   0  0
    7.4605    5.8274    0.0000 C   0  0
    6.7392    6.2411    0.0000 C   0  0
    6.0179    5.8274    0.0000 C   0  0
   15.0984    7.3689    0.0000 C   0  0
   14.3771    6.9568    0.0000 C   0  0
   13.6558    7.3689    0.0000 C   0  0
   12.9345    6.9568    0.0000 C   0  0
   12.2131    7.3689    0.0000 C   0  0
   11.4918    6.9568    0.0000 C   0  0
   10.7705    7.3689    0.0000 C   0  0
   10.0492    6.9568    0.0000 C   0  0
    9.3279    7.3689    0.0000 C   0  0
    8.6066    6.9568    0.0000 C   0  0
    7.8853    7.3689    0.0000 C   0  0
    7.1639    6.9568    0.0000 C   0  0
    6.4426    7.3689    0.0000 C   0  0
    5.7213    6.9568    0.0000 C   0  0
    5.0000    7.3689    0.0000 C   0  0
   19.2620   10.0196    0.0000 C   0  0
   18.5407    9.6065    0.0000 C   0  0
   17.8194   10.0196    0.0000 C   0  0
   17.0980    9.6065    0.0000 C   0  0
   16.3767   10.0196    0.0000 C   0  0
   15.6554    9.6065    0.0000 C   0  0
   14.9341   10.0196    0.0000 C   0  0
   14.2128    9.6065    0.0000 C   0  0
   13.4915   10.0196    0.0000 C   0  0
   12.7702    9.6065    0.0000 C   0  0
   12.0488   10.0196    0.0000 C   0  0
   11.3275   10.0196    0.0000 C   0  0
   10.6062    9.6065    0.0000 C   0  0
    9.8849   10.0196    0.0000 C   0  0
    9.1636    9.6065    0.0000 C   0  0
    8.4423   10.0196    0.0000 C   0  0
    7.7210    9.6065    0.0000 C   0  0
    6.9996   10.0196    0.0000 C   0  0
    6.2783    9.6065    0.0000 C   0  0
    5.5570   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010574

> <Synonyms>
LMGL03010574

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010574

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23308

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3981    7.3689    0.0000 C   0  0
   18.6822    6.9567    0.0000 C   0  0  1  0  0  0
   17.9666    7.3689    0.0000 C   0  0
   17.2507    6.9567    0.0000 O   0  0
   16.5352    7.3689    0.0000 C   0  0
   16.5352    8.1961    0.0000 O   0  0
   18.2686    6.2410    0.0000 O   0  0
   17.5529    5.8274    0.0000 C   0  0
   17.5529    5.0000    0.0000 O   0  0
   16.8373    6.2410    0.0000 C   0  0
   15.8195    6.9567    0.0000 C   0  0
   19.3981    8.1954    0.0000 O   0  0
   19.9825    8.7798    0.0000 C   0  0
   19.9825    9.6063    0.0000 C   0  0
   20.6983    8.3665    0.0000 O   0  0
   16.1161    5.8274    0.0000 C   0  0
   15.3948    6.2410    0.0000 C   0  0
   14.6735    5.8274    0.0000 C   0  0
   13.9522    6.2410    0.0000 C   0  0
   13.2309    5.8274    0.0000 C   0  0
   12.5096    6.2410    0.0000 C   0  0
   11.7883    5.8274    0.0000 C   0  0
   11.0670    5.8274    0.0000 C   0  0
   10.3457    6.2410    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    6.2410    0.0000 C   0  0
    8.1818    5.8274    0.0000 C   0  0
    7.4604    6.2410    0.0000 C   0  0
    6.7391    5.8274    0.0000 C   0  0
    6.0178    6.2410    0.0000 C   0  0
   15.0983    7.3689    0.0000 C   0  0
   14.3770    6.9567    0.0000 C   0  0
   13.6556    7.3689    0.0000 C   0  0
   12.9343    6.9567    0.0000 C   0  0
   12.2130    7.3689    0.0000 C   0  0
   11.4917    6.9567    0.0000 C   0  0
   10.7704    7.3689    0.0000 C   0  0
   10.0491    7.3689    0.0000 C   0  0
    9.3278    6.9567    0.0000 C   0  0
    8.6065    7.3689    0.0000 C   0  0
    7.8852    6.9567    0.0000 C   0  0
    7.1639    7.3689    0.0000 C   0  0
    6.4426    6.9567    0.0000 C   0  0
    5.7213    7.3689    0.0000 C   0  0
    5.0000    6.9567    0.0000 C   0  0
   19.2618   10.0196    0.0000 C   0  0
   18.5405    9.6064    0.0000 C   0  0
   17.8192   10.0196    0.0000 C   0  0
   17.0979    9.6064    0.0000 C   0  0
   16.3766   10.0196    0.0000 C   0  0
   15.6553    9.6064    0.0000 C   0  0
   14.9340   10.0196    0.0000 C   0  0
   14.2127    9.6064    0.0000 C   0  0
   13.4914   10.0196    0.0000 C   0  0
   12.7700    9.6064    0.0000 C   0  0
   12.0487   10.0196    0.0000 C   0  0
   11.3274   10.0196    0.0000 C   0  0
   10.6061    9.6064    0.0000 C   0  0
    9.8848   10.0196    0.0000 C   0  0
    9.1635    9.6064    0.0000 C   0  0
    8.4422   10.0196    0.0000 C   0  0
    7.7209    9.6064    0.0000 C   0  0
    6.9996   10.0196    0.0000 C   0  0
    6.2783    9.6064    0.0000 C   0  0
    5.5570   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010575

> <Synonyms>
LMGL03010575

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010575

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23309

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1015    7.3689    0.0000 C   0  0
   18.3856    6.9567    0.0000 C   0  0  1  0  0  0
   17.6700    7.3689    0.0000 C   0  0
   16.9541    6.9567    0.0000 O   0  0
   16.2385    7.3689    0.0000 C   0  0
   16.2385    8.1960    0.0000 O   0  0
   17.9719    6.2410    0.0000 O   0  0
   17.2562    5.8274    0.0000 C   0  0
   17.2562    5.0000    0.0000 O   0  0
   16.5407    6.2410    0.0000 C   0  0
   15.5228    6.9567    0.0000 C   0  0
   19.1015    8.1953    0.0000 O   0  0
   19.6858    8.7798    0.0000 C   0  0
   19.6858    9.6063    0.0000 C   0  0
   20.4016    8.3665    0.0000 O   0  0
   15.8195    5.8274    0.0000 C   0  0
   15.0982    6.2410    0.0000 C   0  0
   14.3769    5.8274    0.0000 C   0  0
   13.6556    6.2410    0.0000 C   0  0
   12.9343    5.8274    0.0000 C   0  0
   12.2130    6.2410    0.0000 C   0  0
   11.4917    5.8274    0.0000 C   0  0
   10.7704    6.2410    0.0000 C   0  0
   10.0491    5.8274    0.0000 C   0  0
    9.3278    6.2410    0.0000 C   0  0
    8.6065    5.8274    0.0000 C   0  0
    7.8852    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   14.8016    7.3689    0.0000 C   0  0
   14.0803    6.9567    0.0000 C   0  0
   13.3590    7.3689    0.0000 C   0  0
   12.6377    6.9567    0.0000 C   0  0
   11.9164    7.3689    0.0000 C   0  0
   11.1951    6.9567    0.0000 C   0  0
   10.4738    7.3689    0.0000 C   0  0
    9.7525    6.9567    0.0000 C   0  0
    9.0312    7.3689    0.0000 C   0  0
    8.3100    6.9567    0.0000 C   0  0
    7.5887    7.3689    0.0000 C   0  0
    6.8674    6.9567    0.0000 C   0  0
    6.1461    7.3689    0.0000 C   0  0
    5.4248    6.9567    0.0000 C   0  0
   18.9651   10.0195    0.0000 C   0  0
   18.2438    9.6064    0.0000 C   0  0
   17.5225   10.0195    0.0000 C   0  0
   16.8012    9.6064    0.0000 C   0  0
   16.0799   10.0195    0.0000 C   0  0
   15.3586    9.6064    0.0000 C   0  0
   14.6373   10.0195    0.0000 C   0  0
   13.9160    9.6064    0.0000 C   0  0
   13.1947    9.6064    0.0000 C   0  0
   12.4734   10.0195    0.0000 C   0  0
   11.7521    9.6064    0.0000 C   0  0
   11.0308    9.6064    0.0000 C   0  0
   10.3095   10.0195    0.0000 C   0  0
    9.5883    9.6064    0.0000 C   0  0
    8.8670    9.6064    0.0000 C   0  0
    8.1457   10.0195    0.0000 C   0  0
    7.4244    9.6064    0.0000 C   0  0
    6.7031   10.0195    0.0000 C   0  0
    5.9818    9.6064    0.0000 C   0  0
    5.2605   10.0195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010576

> <Synonyms>
LMGL03010576

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010576

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23310

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9297    7.3840    0.0000 C   0  0
   18.2092    6.9693    0.0000 C   0  0  1  0  0  0
   17.4891    7.3840    0.0000 C   0  0
   16.7686    6.9693    0.0000 O   0  0
   16.0484    7.3840    0.0000 C   0  0
   16.0484    8.2165    0.0000 O   0  0
   17.7929    6.2490    0.0000 O   0  0
   17.0727    5.8327    0.0000 C   0  0
   17.0727    5.0000    0.0000 O   0  0
   16.3525    6.2490    0.0000 C   0  0
   15.3281    6.9693    0.0000 C   0  0
   18.9297    8.2158    0.0000 O   0  0
   19.5178    8.8040    0.0000 C   0  0
   19.5178    9.6358    0.0000 C   0  0
   20.2382    8.3880    0.0000 O   0  0
   15.6267    5.8327    0.0000 C   0  0
   14.9008    6.2490    0.0000 C   0  0
   14.1748    5.8327    0.0000 C   0  0
   13.4489    6.2490    0.0000 C   0  0
   12.7230    5.8327    0.0000 C   0  0
   11.9971    6.2490    0.0000 C   0  0
   11.2712    5.8327    0.0000 C   0  0
   10.5452    5.8327    0.0000 C   0  0
    9.8193    6.2490    0.0000 C   0  0
    9.0934    5.8327    0.0000 C   0  0
    8.3675    5.8327    0.0000 C   0  0
    7.6415    6.2490    0.0000 C   0  0
    6.9156    5.8327    0.0000 C   0  0
    6.1897    6.2490    0.0000 C   0  0
    5.4638    5.8327    0.0000 C   0  0
   14.6023    7.3840    0.0000 C   0  0
   13.8764    6.9693    0.0000 C   0  0
   13.1505    7.3840    0.0000 C   0  0
   12.4246    6.9693    0.0000 C   0  0
   11.6986    7.3840    0.0000 C   0  0
   10.9727    6.9693    0.0000 C   0  0
   10.2468    7.3840    0.0000 C   0  0
    9.5209    7.3840    0.0000 C   0  0
    8.7950    6.9693    0.0000 C   0  0
    8.0690    7.3840    0.0000 C   0  0
    7.3431    6.9693    0.0000 C   0  0
    6.6172    7.3840    0.0000 C   0  0
    5.8913    6.9693    0.0000 C   0  0
    5.1653    7.3840    0.0000 C   0  0
   18.7925   10.0517    0.0000 C   0  0
   18.0666    9.6359    0.0000 C   0  0
   17.3407   10.0517    0.0000 C   0  0
   16.6147    9.6359    0.0000 C   0  0
   15.8888   10.0517    0.0000 C   0  0
   15.1629    9.6359    0.0000 C   0  0
   14.4370   10.0517    0.0000 C   0  0
   13.7111    9.6359    0.0000 C   0  0
   12.9851    9.6359    0.0000 C   0  0
   12.2592   10.0517    0.0000 C   0  0
   11.5333    9.6359    0.0000 C   0  0
   10.8074    9.6359    0.0000 C   0  0
   10.0814   10.0517    0.0000 C   0  0
    9.3555    9.6359    0.0000 C   0  0
    8.6296    9.6359    0.0000 C   0  0
    7.9037   10.0517    0.0000 C   0  0
    7.1778    9.6359    0.0000 C   0  0
    6.4518   10.0517    0.0000 C   0  0
    5.7259    9.6359    0.0000 C   0  0
    5.0000   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010577

> <Synonyms>
LMGL03010577

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010577

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23311

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4278    7.3738    0.0000 C   0  0
   18.7105    6.9608    0.0000 C   0  0  1  0  0  0
   17.9934    7.3738    0.0000 C   0  0
   17.2760    6.9608    0.0000 O   0  0
   16.5590    7.3738    0.0000 C   0  0
   16.5590    8.2027    0.0000 O   0  0
   18.2960    6.2436    0.0000 O   0  0
   17.5788    5.8291    0.0000 C   0  0
   17.5788    5.0000    0.0000 O   0  0
   16.8617    6.2436    0.0000 C   0  0
   15.8418    6.9608    0.0000 C   0  0
   19.4278    8.2020    0.0000 O   0  0
   20.0134    8.7876    0.0000 C   0  0
   20.0134    9.6158    0.0000 C   0  0
   20.7307    8.3734    0.0000 O   0  0
   16.1390    5.8291    0.0000 C   0  0
   15.4162    6.2436    0.0000 C   0  0
   14.6935    5.8291    0.0000 C   0  0
   13.9707    6.2436    0.0000 C   0  0
   13.2479    5.8291    0.0000 C   0  0
   12.5251    6.2436    0.0000 C   0  0
   11.8023    5.8291    0.0000 C   0  0
   11.0795    5.8291    0.0000 C   0  0
   10.3567    6.2436    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    6.2436    0.0000 C   0  0
    8.1883    5.8291    0.0000 C   0  0
    7.4655    6.2436    0.0000 C   0  0
    6.7427    5.8291    0.0000 C   0  0
    6.0199    6.2436    0.0000 C   0  0
   15.1191    7.3738    0.0000 C   0  0
   14.3963    6.9608    0.0000 C   0  0
   13.6735    7.3738    0.0000 C   0  0
   12.9507    6.9608    0.0000 C   0  0
   12.2279    7.3738    0.0000 C   0  0
   11.5051    6.9608    0.0000 C   0  0
   10.7823    7.3738    0.0000 C   0  0
   10.0595    6.9608    0.0000 C   0  0
    9.3368    7.3738    0.0000 C   0  0
    8.6140    6.9608    0.0000 C   0  0
    7.8912    7.3738    0.0000 C   0  0
    7.1684    6.9608    0.0000 C   0  0
    6.4456    7.3738    0.0000 C   0  0
    5.7228    6.9608    0.0000 C   0  0
    5.0000    7.3738    0.0000 C   0  0
   19.2912   10.0299    0.0000 C   0  0
   18.5684    9.6159    0.0000 C   0  0
   17.8456   10.0299    0.0000 C   0  0
   17.1228    9.6159    0.0000 C   0  0
   16.4000   10.0299    0.0000 C   0  0
   15.6773    9.6159    0.0000 C   0  0
   14.9545   10.0299    0.0000 C   0  0
   14.2317    9.6159    0.0000 C   0  0
   13.5089    9.6159    0.0000 C   0  0
   12.7861   10.0299    0.0000 C   0  0
   12.0633    9.6159    0.0000 C   0  0
   11.3405    9.6159    0.0000 C   0  0
   10.6177   10.0299    0.0000 C   0  0
    9.8949    9.6159    0.0000 C   0  0
    9.1721    9.6159    0.0000 C   0  0
    8.4493   10.0299    0.0000 C   0  0
    7.7265    9.6159    0.0000 C   0  0
    7.0037   10.0299    0.0000 C   0  0
    6.2809    9.6159    0.0000 C   0  0
    5.5582   10.0299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010578

> <Synonyms>
LMGL03010578

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010578

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23312

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8717    7.3741    0.0000 C   0  0
   18.1542    6.9611    0.0000 C   0  0  1  0  0  0
   17.4371    7.3741    0.0000 C   0  0
   16.7196    6.9611    0.0000 O   0  0
   16.0024    7.3741    0.0000 C   0  0
   16.0024    8.2031    0.0000 O   0  0
   17.7397    6.2438    0.0000 O   0  0
   17.0224    5.8292    0.0000 C   0  0
   17.0224    5.0000    0.0000 O   0  0
   16.3052    6.2438    0.0000 C   0  0
   15.2851    6.9611    0.0000 C   0  0
   18.8717    8.2024    0.0000 O   0  0
   19.4574    8.7882    0.0000 C   0  0
   19.4574    9.6165    0.0000 C   0  0
   20.1747    8.3739    0.0000 O   0  0
   15.5824    5.8292    0.0000 C   0  0
   14.8595    6.2438    0.0000 C   0  0
   14.1366    5.8292    0.0000 C   0  0
   13.4137    6.2438    0.0000 C   0  0
   12.6908    5.8292    0.0000 C   0  0
   11.9679    6.2438    0.0000 C   0  0
   11.2450    5.8292    0.0000 C   0  0
   10.5221    5.8292    0.0000 C   0  0
    9.7992    6.2438    0.0000 C   0  0
    9.0763    5.8292    0.0000 C   0  0
    8.3534    5.8292    0.0000 C   0  0
    7.6305    6.2438    0.0000 C   0  0
    6.9076    5.8292    0.0000 C   0  0
    6.1847    6.2438    0.0000 C   0  0
    5.4619    5.8292    0.0000 C   0  0
   14.5623    7.3741    0.0000 C   0  0
   13.8394    6.9611    0.0000 C   0  0
   13.1165    7.3741    0.0000 C   0  0
   12.3936    6.9611    0.0000 C   0  0
   11.6707    7.3741    0.0000 C   0  0
   10.9478    6.9611    0.0000 C   0  0
   10.2249    7.3741    0.0000 C   0  0
    9.5020    6.9611    0.0000 C   0  0
    8.7792    7.3741    0.0000 C   0  0
    8.0563    6.9611    0.0000 C   0  0
    7.3334    7.3741    0.0000 C   0  0
    6.6105    6.9611    0.0000 C   0  0
    5.8876    7.3741    0.0000 C   0  0
    5.1647    6.9611    0.0000 C   0  0
   18.7351   10.0307    0.0000 C   0  0
   18.0122    9.6166    0.0000 C   0  0
   17.2893   10.0307    0.0000 C   0  0
   16.5664    9.6166    0.0000 C   0  0
   15.8435   10.0307    0.0000 C   0  0
   15.1206    9.6166    0.0000 C   0  0
   14.3977   10.0307    0.0000 C   0  0
   13.6748    9.6166    0.0000 C   0  0
   12.9519   10.0307    0.0000 C   0  0
   12.2290    9.6166    0.0000 C   0  0
   11.5061   10.0307    0.0000 C   0  0
   10.7832   10.0307    0.0000 C   0  0
   10.0603    9.6166    0.0000 C   0  0
    9.3374   10.0307    0.0000 C   0  0
    8.6145   10.0307    0.0000 C   0  0
    7.8916    9.6166    0.0000 C   0  0
    7.1687   10.0307    0.0000 C   0  0
    6.4458    9.6166    0.0000 C   0  0
    5.7229   10.0307    0.0000 C   0  0
    5.0000    9.6166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010579

> <Synonyms>
LMGL03010579

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010579

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23313

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.8715    7.3741    0.0000 C   0  0
   18.1540    6.9610    0.0000 C   0  0  1  0  0  0
   17.4369    7.3741    0.0000 C   0  0
   16.7194    6.9610    0.0000 O   0  0
   16.0023    7.3741    0.0000 C   0  0
   16.0023    8.2031    0.0000 O   0  0
   17.7395    6.2438    0.0000 O   0  0
   17.0222    5.8292    0.0000 C   0  0
   17.0222    5.0000    0.0000 O   0  0
   16.3051    6.2438    0.0000 C   0  0
   15.2850    6.9610    0.0000 C   0  0
   18.8715    8.2024    0.0000 O   0  0
   19.4572    8.7881    0.0000 C   0  0
   19.4572    9.6164    0.0000 C   0  0
   20.1745    8.3739    0.0000 O   0  0
   15.5823    5.8292    0.0000 C   0  0
   14.8594    6.2438    0.0000 C   0  0
   14.1365    5.8292    0.0000 C   0  0
   13.4136    6.2438    0.0000 C   0  0
   12.6907    5.8292    0.0000 C   0  0
   11.9678    6.2438    0.0000 C   0  0
   11.2449    5.8292    0.0000 C   0  0
   10.5221    5.8292    0.0000 C   0  0
    9.7992    6.2438    0.0000 C   0  0
    9.0763    5.8292    0.0000 C   0  0
    8.3534    6.2438    0.0000 C   0  0
    7.6305    5.8292    0.0000 C   0  0
    6.9076    6.2438    0.0000 C   0  0
    6.1847    5.8292    0.0000 C   0  0
    5.4618    6.2438    0.0000 C   0  0
   14.5622    7.3741    0.0000 C   0  0
   13.8393    6.9610    0.0000 C   0  0
   13.1164    7.3741    0.0000 C   0  0
   12.3935    6.9610    0.0000 C   0  0
   11.6706    7.3741    0.0000 C   0  0
   10.9478    6.9610    0.0000 C   0  0
   10.2249    7.3741    0.0000 C   0  0
    9.5020    7.3741    0.0000 C   0  0
    8.7791    6.9610    0.0000 C   0  0
    8.0562    7.3741    0.0000 C   0  0
    7.3333    6.9610    0.0000 C   0  0
    6.6104    7.3741    0.0000 C   0  0
    5.8875    6.9610    0.0000 C   0  0
    5.1647    7.3741    0.0000 C   0  0
   18.7349   10.0306    0.0000 C   0  0
   18.0120    9.6165    0.0000 C   0  0
   17.2891   10.0306    0.0000 C   0  0
   16.5662    9.6165    0.0000 C   0  0
   15.8433   10.0306    0.0000 C   0  0
   15.1204    9.6165    0.0000 C   0  0
   14.3975   10.0306    0.0000 C   0  0
   13.6747    9.6165    0.0000 C   0  0
   12.9518   10.0306    0.0000 C   0  0
   12.2289    9.6165    0.0000 C   0  0
   11.5060   10.0306    0.0000 C   0  0
   10.7831   10.0306    0.0000 C   0  0
   10.0602    9.6165    0.0000 C   0  0
    9.3373   10.0306    0.0000 C   0  0
    8.6144   10.0306    0.0000 C   0  0
    7.8916    9.6165    0.0000 C   0  0
    7.1687   10.0306    0.0000 C   0  0
    6.4458    9.6165    0.0000 C   0  0
    5.7229   10.0306    0.0000 C   0  0
    5.0000    9.6165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010580

> <Synonyms>
LMGL03010580

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010580

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23314

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3687    7.3640    0.0000 C   0  0
   18.6543    6.9527    0.0000 C   0  0  1  0  0  0
   17.9402    7.3640    0.0000 C   0  0
   17.2257    6.9527    0.0000 O   0  0
   16.5116    7.3640    0.0000 C   0  0
   16.5116    8.1896    0.0000 O   0  0
   18.2415    6.2385    0.0000 O   0  0
   17.5273    5.8257    0.0000 C   0  0
   17.5273    5.0000    0.0000 O   0  0
   16.8131    6.2385    0.0000 C   0  0
   15.7974    6.9527    0.0000 C   0  0
   19.3687    8.1889    0.0000 O   0  0
   19.9519    8.7721    0.0000 C   0  0
   19.9519    9.5969    0.0000 C   0  0
   20.6662    8.3596    0.0000 O   0  0
   16.0934    5.8257    0.0000 C   0  0
   15.3736    6.2385    0.0000 C   0  0
   14.6537    5.8257    0.0000 C   0  0
   13.9339    6.2385    0.0000 C   0  0
   13.2141    5.8257    0.0000 C   0  0
   12.4942    6.2385    0.0000 C   0  0
   11.7744    5.8257    0.0000 C   0  0
   11.0546    6.2385    0.0000 C   0  0
   10.3348    5.8257    0.0000 C   0  0
    9.6149    6.2385    0.0000 C   0  0
    8.8951    5.8257    0.0000 C   0  0
    8.1753    6.2385    0.0000 C   0  0
    7.4554    5.8257    0.0000 C   0  0
    6.7356    6.2385    0.0000 C   0  0
    6.0158    5.8257    0.0000 C   0  0
   15.0776    7.3640    0.0000 C   0  0
   14.3578    6.9527    0.0000 C   0  0
   13.6380    7.3640    0.0000 C   0  0
   12.9181    6.9527    0.0000 C   0  0
   12.1983    7.3640    0.0000 C   0  0
   11.4785    6.9527    0.0000 C   0  0
   10.7587    7.3640    0.0000 C   0  0
   10.0388    6.9527    0.0000 C   0  0
    9.3190    7.3640    0.0000 C   0  0
    8.5992    6.9527    0.0000 C   0  0
    7.8793    7.3640    0.0000 C   0  0
    7.1595    6.9527    0.0000 C   0  0
    6.4397    7.3640    0.0000 C   0  0
    5.7198    6.9527    0.0000 C   0  0
    5.0000    7.3640    0.0000 C   0  0
   19.2327   10.0093    0.0000 C   0  0
   18.5128    9.5970    0.0000 C   0  0
   17.7930   10.0093    0.0000 C   0  0
   17.0732    9.5970    0.0000 C   0  0
   16.3533   10.0093    0.0000 C   0  0
   15.6335    9.5970    0.0000 C   0  0
   14.9137   10.0093    0.0000 C   0  0
   14.1938    9.5970    0.0000 C   0  0
   13.4740   10.0093    0.0000 C   0  0
   12.7542    9.5970    0.0000 C   0  0
   12.0344   10.0093    0.0000 C   0  0
   11.3145   10.0093    0.0000 C   0  0
   10.5947    9.5970    0.0000 C   0  0
    9.8749   10.0093    0.0000 C   0  0
    9.1550   10.0093    0.0000 C   0  0
    8.4352    9.5970    0.0000 C   0  0
    7.7154   10.0093    0.0000 C   0  0
    6.9955    9.5970    0.0000 C   0  0
    6.2757   10.0093    0.0000 C   0  0
    5.5559    9.5970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010581

> <Synonyms>
LMGL03010581

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010581

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23315

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9007    7.3791    0.0000 C   0  0
   18.1817    6.9652    0.0000 C   0  0  1  0  0  0
   17.4630    7.3791    0.0000 C   0  0
   16.7440    6.9652    0.0000 O   0  0
   16.0254    7.3791    0.0000 C   0  0
   16.0254    8.2098    0.0000 O   0  0
   17.7663    6.2464    0.0000 O   0  0
   17.0475    5.8310    0.0000 C   0  0
   17.0475    5.0000    0.0000 O   0  0
   16.3288    6.2464    0.0000 C   0  0
   15.3066    6.9652    0.0000 C   0  0
   18.9007    8.2091    0.0000 O   0  0
   19.4875    8.7961    0.0000 C   0  0
   19.4875    9.6261    0.0000 C   0  0
   20.2064    8.3810    0.0000 O   0  0
   15.6045    5.8310    0.0000 C   0  0
   14.8801    6.2464    0.0000 C   0  0
   14.1557    5.8310    0.0000 C   0  0
   13.4313    6.2464    0.0000 C   0  0
   12.7069    5.8310    0.0000 C   0  0
   11.9825    6.2464    0.0000 C   0  0
   11.2581    5.8310    0.0000 C   0  0
   10.5337    5.8310    0.0000 C   0  0
    9.8093    6.2464    0.0000 C   0  0
    9.0848    5.8310    0.0000 C   0  0
    8.3604    6.2464    0.0000 C   0  0
    7.6360    5.8310    0.0000 C   0  0
    6.9116    6.2464    0.0000 C   0  0
    6.1872    5.8310    0.0000 C   0  0
    5.4628    6.2464    0.0000 C   0  0
   14.5823    7.3791    0.0000 C   0  0
   13.8579    6.9652    0.0000 C   0  0
   13.1335    7.3791    0.0000 C   0  0
   12.4091    6.9652    0.0000 C   0  0
   11.6847    7.3791    0.0000 C   0  0
   10.9603    6.9652    0.0000 C   0  0
   10.2358    7.3791    0.0000 C   0  0
    9.5114    6.9652    0.0000 C   0  0
    8.7870    7.3791    0.0000 C   0  0
    8.0626    6.9652    0.0000 C   0  0
    7.3382    7.3791    0.0000 C   0  0
    6.6138    6.9652    0.0000 C   0  0
    5.8894    7.3791    0.0000 C   0  0
    5.1650    6.9652    0.0000 C   0  0
   18.7637   10.0412    0.0000 C   0  0
   18.0393    9.6262    0.0000 C   0  0
   17.3149   10.0412    0.0000 C   0  0
   16.5905    9.6262    0.0000 C   0  0
   15.8661   10.0412    0.0000 C   0  0
   15.1417   10.0412    0.0000 C   0  0
   14.4173    9.6262    0.0000 C   0  0
   13.6929   10.0412    0.0000 C   0  0
   12.9685   10.0412    0.0000 C   0  0
   12.2441    9.6262    0.0000 C   0  0
   11.5197   10.0412    0.0000 C   0  0
   10.7953   10.0412    0.0000 C   0  0
   10.0708    9.6262    0.0000 C   0  0
    9.3464   10.0412    0.0000 C   0  0
    8.6220   10.0412    0.0000 C   0  0
    7.8976    9.6262    0.0000 C   0  0
    7.1732   10.0412    0.0000 C   0  0
    6.4488    9.6262    0.0000 C   0  0
    5.7244   10.0412    0.0000 C   0  0
    5.0000    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010582

> <Synonyms>
LMGL03010582

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010582

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23316

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9005    7.3790    0.0000 C   0  0
   18.1815    6.9651    0.0000 C   0  0  1  0  0  0
   17.4628    7.3790    0.0000 C   0  0
   16.7439    6.9651    0.0000 O   0  0
   16.0252    7.3790    0.0000 C   0  0
   16.0252    8.2098    0.0000 O   0  0
   17.7661    6.2464    0.0000 O   0  0
   17.0473    5.8309    0.0000 C   0  0
   17.0473    5.0000    0.0000 O   0  0
   16.3286    6.2464    0.0000 C   0  0
   15.3064    6.9651    0.0000 C   0  0
   18.9005    8.2091    0.0000 O   0  0
   19.4873    8.7960    0.0000 C   0  0
   19.4873    9.6261    0.0000 C   0  0
   20.2062    8.3809    0.0000 O   0  0
   15.6044    5.8309    0.0000 C   0  0
   14.8800    6.2464    0.0000 C   0  0
   14.1556    5.8309    0.0000 C   0  0
   13.4312    6.2464    0.0000 C   0  0
   12.7068    5.8309    0.0000 C   0  0
   11.9824    6.2464    0.0000 C   0  0
   11.2580    5.8309    0.0000 C   0  0
   10.5336    6.2464    0.0000 C   0  0
    9.8092    5.8309    0.0000 C   0  0
    9.0848    6.2464    0.0000 C   0  0
    8.3604    5.8309    0.0000 C   0  0
    7.6360    6.2464    0.0000 C   0  0
    6.9116    5.8309    0.0000 C   0  0
    6.1872    6.2464    0.0000 C   0  0
    5.4628    5.8309    0.0000 C   0  0
   14.5822    7.3790    0.0000 C   0  0
   13.8578    6.9651    0.0000 C   0  0
   13.1334    7.3790    0.0000 C   0  0
   12.4090    6.9651    0.0000 C   0  0
   11.6846    7.3790    0.0000 C   0  0
   10.9602    6.9651    0.0000 C   0  0
   10.2358    7.3790    0.0000 C   0  0
    9.5114    7.3790    0.0000 C   0  0
    8.7870    6.9651    0.0000 C   0  0
    8.0626    7.3790    0.0000 C   0  0
    7.3382    6.9651    0.0000 C   0  0
    6.6138    7.3790    0.0000 C   0  0
    5.8894    6.9651    0.0000 C   0  0
    5.1650    7.3790    0.0000 C   0  0
   18.7635   10.0411    0.0000 C   0  0
   18.0391    9.6262    0.0000 C   0  0
   17.3147   10.0411    0.0000 C   0  0
   16.5903    9.6262    0.0000 C   0  0
   15.8659   10.0411    0.0000 C   0  0
   15.1415   10.0411    0.0000 C   0  0
   14.4171    9.6262    0.0000 C   0  0
   13.6928   10.0411    0.0000 C   0  0
   12.9684   10.0411    0.0000 C   0  0
   12.2440    9.6262    0.0000 C   0  0
   11.5196   10.0411    0.0000 C   0  0
   10.7952   10.0411    0.0000 C   0  0
   10.0708    9.6262    0.0000 C   0  0
    9.3464   10.0411    0.0000 C   0  0
    8.6220   10.0411    0.0000 C   0  0
    7.8976    9.6262    0.0000 C   0  0
    7.1732   10.0411    0.0000 C   0  0
    6.4488    9.6262    0.0000 C   0  0
    5.7244   10.0411    0.0000 C   0  0
    5.0000    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010583

> <Synonyms>
LMGL03010583

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010583

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23317

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9006    7.3791    0.0000 C   0  0
   18.1816    6.9651    0.0000 C   0  0  1  0  0  0
   17.4630    7.3791    0.0000 C   0  0
   16.7440    6.9651    0.0000 O   0  0
   16.0253    7.3791    0.0000 C   0  0
   16.0253    8.2098    0.0000 O   0  0
   17.7662    6.2464    0.0000 O   0  0
   17.0474    5.8310    0.0000 C   0  0
   17.0474    5.0000    0.0000 O   0  0
   16.3288    6.2464    0.0000 C   0  0
   15.3065    6.9651    0.0000 C   0  0
   18.9006    8.2091    0.0000 O   0  0
   19.4875    8.7961    0.0000 C   0  0
   19.4875    9.6261    0.0000 C   0  0
   20.2063    8.3809    0.0000 O   0  0
   15.6045    5.8310    0.0000 C   0  0
   14.8801    6.2464    0.0000 C   0  0
   14.1556    5.8310    0.0000 C   0  0
   13.4312    6.2464    0.0000 C   0  0
   12.7068    5.8310    0.0000 C   0  0
   11.9824    6.2464    0.0000 C   0  0
   11.2580    5.8310    0.0000 C   0  0
   10.5336    6.2464    0.0000 C   0  0
    9.8092    5.8310    0.0000 C   0  0
    9.0848    6.2464    0.0000 C   0  0
    8.3604    5.8310    0.0000 C   0  0
    7.6360    6.2464    0.0000 C   0  0
    6.9116    5.8310    0.0000 C   0  0
    6.1872    6.2464    0.0000 C   0  0
    5.4628    5.8310    0.0000 C   0  0
   14.5822    7.3791    0.0000 C   0  0
   13.8578    6.9651    0.0000 C   0  0
   13.1334    7.3791    0.0000 C   0  0
   12.4090    6.9651    0.0000 C   0  0
   11.6846    7.3791    0.0000 C   0  0
   10.9602    6.9651    0.0000 C   0  0
   10.2358    7.3791    0.0000 C   0  0
    9.5114    6.9651    0.0000 C   0  0
    8.7870    7.3791    0.0000 C   0  0
    8.0626    6.9651    0.0000 C   0  0
    7.3382    7.3791    0.0000 C   0  0
    6.6138    6.9651    0.0000 C   0  0
    5.8894    7.3791    0.0000 C   0  0
    5.1650    6.9651    0.0000 C   0  0
   18.7637   10.0411    0.0000 C   0  0
   18.0393    9.6262    0.0000 C   0  0
   17.3148   10.0411    0.0000 C   0  0
   16.5904    9.6262    0.0000 C   0  0
   15.8660   10.0411    0.0000 C   0  0
   15.1416   10.0411    0.0000 C   0  0
   14.4172    9.6262    0.0000 C   0  0
   13.6928   10.0411    0.0000 C   0  0
   12.9684   10.0411    0.0000 C   0  0
   12.2440    9.6262    0.0000 C   0  0
   11.5196   10.0411    0.0000 C   0  0
   10.7952   10.0411    0.0000 C   0  0
   10.0708    9.6262    0.0000 C   0  0
    9.3464   10.0411    0.0000 C   0  0
    8.6220   10.0411    0.0000 C   0  0
    7.8976    9.6262    0.0000 C   0  0
    7.1732   10.0411    0.0000 C   0  0
    6.4488   10.0411    0.0000 C   0  0
    5.7244    9.6262    0.0000 C   0  0
    5.0000   10.0411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010584

> <Synonyms>
LMGL03010584

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010584

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23318

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9625    7.3897    0.0000 C   0  0
   18.2404    6.9739    0.0000 C   0  0  1  0  0  0
   17.5185    7.3897    0.0000 C   0  0
   16.7963    6.9739    0.0000 O   0  0
   16.0745    7.3897    0.0000 C   0  0
   16.0745    8.2241    0.0000 O   0  0
   17.8231    6.2519    0.0000 O   0  0
   17.1011    5.8347    0.0000 C   0  0
   17.1011    5.0000    0.0000 O   0  0
   16.3793    6.2519    0.0000 C   0  0
   15.3525    6.9739    0.0000 C   0  0
   18.9625    8.2234    0.0000 O   0  0
   19.5520    8.8130    0.0000 C   0  0
   19.5520    9.6467    0.0000 C   0  0
   20.2741    8.3960    0.0000 O   0  0
   15.6517    5.8347    0.0000 C   0  0
   14.9241    6.2519    0.0000 C   0  0
   14.1965    5.8347    0.0000 C   0  0
   13.4688    6.2519    0.0000 C   0  0
   12.7412    5.8347    0.0000 C   0  0
   12.0136    6.2519    0.0000 C   0  0
   11.2859    5.8347    0.0000 C   0  0
   10.5583    5.8347    0.0000 C   0  0
    9.8307    6.2519    0.0000 C   0  0
    9.1030    5.8347    0.0000 C   0  0
    8.3754    6.2519    0.0000 C   0  0
    7.6478    5.8347    0.0000 C   0  0
    6.9201    6.2519    0.0000 C   0  0
    6.1925    5.8347    0.0000 C   0  0
   14.6250    7.3897    0.0000 C   0  0
   13.8973    6.9739    0.0000 C   0  0
   13.1697    7.3897    0.0000 C   0  0
   12.4421    6.9739    0.0000 C   0  0
   11.7144    7.3897    0.0000 C   0  0
   10.9868    6.9739    0.0000 C   0  0
   10.2592    7.3897    0.0000 C   0  0
    9.5315    7.3897    0.0000 C   0  0
    8.8039    6.9739    0.0000 C   0  0
    8.0763    7.3897    0.0000 C   0  0
    7.3486    6.9739    0.0000 C   0  0
    6.6210    7.3897    0.0000 C   0  0
    5.8934    6.9739    0.0000 C   0  0
    5.1657    7.3897    0.0000 C   0  0
   18.8250   10.0636    0.0000 C   0  0
   18.0974    9.6468    0.0000 C   0  0
   17.3697   10.0636    0.0000 C   0  0
   16.6421    9.6468    0.0000 C   0  0
   15.9145   10.0636    0.0000 C   0  0
   15.1868   10.0636    0.0000 C   0  0
   14.4592    9.6468    0.0000 C   0  0
   13.7316   10.0636    0.0000 C   0  0
   13.0040   10.0636    0.0000 C   0  0
   12.2763    9.6468    0.0000 C   0  0
   11.5487   10.0636    0.0000 C   0  0
   10.8211   10.0636    0.0000 C   0  0
   10.0934    9.6468    0.0000 C   0  0
    9.3658   10.0636    0.0000 C   0  0
    8.6382   10.0636    0.0000 C   0  0
    7.9105    9.6468    0.0000 C   0  0
    7.1829   10.0636    0.0000 C   0  0
    6.4553   10.0636    0.0000 C   0  0
    5.7276    9.6468    0.0000 C   0  0
    5.0000   10.0636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010585

> <Synonyms>
LMGL03010585

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010585

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23319

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9627    7.3897    0.0000 C   0  0
   18.2405    6.9739    0.0000 C   0  0  1  0  0  0
   17.5186    7.3897    0.0000 C   0  0
   16.7964    6.9739    0.0000 O   0  0
   16.0746    7.3897    0.0000 C   0  0
   16.0746    8.2241    0.0000 O   0  0
   17.8232    6.2519    0.0000 O   0  0
   17.1012    5.8347    0.0000 C   0  0
   17.1012    5.0000    0.0000 O   0  0
   16.3794    6.2519    0.0000 C   0  0
   15.3526    6.9739    0.0000 C   0  0
   18.9627    8.2234    0.0000 O   0  0
   19.5522    8.8130    0.0000 C   0  0
   19.5522    9.6468    0.0000 C   0  0
   20.2743    8.3961    0.0000 O   0  0
   15.6518    5.8347    0.0000 C   0  0
   14.9242    6.2519    0.0000 C   0  0
   14.1965    5.8347    0.0000 C   0  0
   13.4689    6.2519    0.0000 C   0  0
   12.7413    5.8347    0.0000 C   0  0
   12.0136    6.2519    0.0000 C   0  0
   11.2860    5.8347    0.0000 C   0  0
   10.5584    5.8347    0.0000 C   0  0
    9.8307    6.2519    0.0000 C   0  0
    9.1031    5.8347    0.0000 C   0  0
    8.3754    6.2519    0.0000 C   0  0
    7.6478    5.8347    0.0000 C   0  0
    6.9202    6.2519    0.0000 C   0  0
    6.1925    5.8347    0.0000 C   0  0
   14.6250    7.3897    0.0000 C   0  0
   13.8974    6.9739    0.0000 C   0  0
   13.1698    7.3897    0.0000 C   0  0
   12.4421    6.9739    0.0000 C   0  0
   11.7145    7.3897    0.0000 C   0  0
   10.9869    6.9739    0.0000 C   0  0
   10.2592    7.3897    0.0000 C   0  0
    9.5316    6.9739    0.0000 C   0  0
    8.8039    7.3897    0.0000 C   0  0
    8.0763    6.9739    0.0000 C   0  0
    7.3487    7.3897    0.0000 C   0  0
    6.6210    6.9739    0.0000 C   0  0
    5.8934    7.3897    0.0000 C   0  0
    5.1657    6.9739    0.0000 C   0  0
   18.8251   10.0637    0.0000 C   0  0
   18.0975    9.6469    0.0000 C   0  0
   17.3699    9.6469    0.0000 C   0  0
   16.6422   10.0637    0.0000 C   0  0
   15.9146    9.6469    0.0000 C   0  0
   15.1869    9.6469    0.0000 C   0  0
   14.4593   10.0637    0.0000 C   0  0
   13.7317    9.6469    0.0000 C   0  0
   13.0040    9.6469    0.0000 C   0  0
   12.2764   10.0637    0.0000 C   0  0
   11.5487    9.6469    0.0000 C   0  0
   10.8211    9.6469    0.0000 C   0  0
   10.0935   10.0637    0.0000 C   0  0
    9.3658    9.6469    0.0000 C   0  0
    8.6382    9.6469    0.0000 C   0  0
    7.9106   10.0637    0.0000 C   0  0
    7.1829    9.6469    0.0000 C   0  0
    6.4553    9.6469    0.0000 C   0  0
    5.7276   10.0637    0.0000 C   0  0
    5.0000    9.6469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010586

> <Synonyms>
LMGL03010586

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010586

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23320

> <Molecular_Formula>
C57H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.0883    7.3640    0.0000 C   0  0
   19.3739    6.9527    0.0000 C   0  0  1  0  0  0
   18.6597    7.3640    0.0000 C   0  0
   17.9453    6.9527    0.0000 O   0  0
   17.2312    7.3640    0.0000 C   0  0
   17.2312    8.1895    0.0000 O   0  0
   18.9611    6.2385    0.0000 O   0  0
   18.2469    5.8257    0.0000 C   0  0
   18.2469    5.0000    0.0000 O   0  0
   17.5327    6.2385    0.0000 C   0  0
   16.5170    6.9527    0.0000 C   0  0
   20.0883    8.1888    0.0000 O   0  0
   20.6714    8.7720    0.0000 C   0  0
   20.6714    9.5968    0.0000 C   0  0
   21.3858    8.3596    0.0000 O   0  0
   16.8130    5.8257    0.0000 C   0  0
   16.0932    6.2385    0.0000 C   0  0
   15.3734    5.8257    0.0000 C   0  0
   14.6536    6.2385    0.0000 C   0  0
   13.9337    5.8257    0.0000 C   0  0
   13.2139    6.2385    0.0000 C   0  0
   12.4941    5.8257    0.0000 C   0  0
   11.7743    6.2385    0.0000 C   0  0
   11.0545    5.8257    0.0000 C   0  0
   10.3347    6.2385    0.0000 C   0  0
    9.6148    5.8257    0.0000 C   0  0
    8.8950    6.2385    0.0000 C   0  0
    8.1752    5.8257    0.0000 C   0  0
    7.4554    6.2385    0.0000 C   0  0
    6.7356    5.8257    0.0000 C   0  0
    6.0157    6.2385    0.0000 C   0  0
    5.2959    5.8257    0.0000 C   0  0
   15.7973    7.3640    0.0000 C   0  0
   15.0775    6.9527    0.0000 C   0  0
   14.3576    7.3640    0.0000 C   0  0
   13.6378    6.9527    0.0000 C   0  0
   12.9180    7.3640    0.0000 C   0  0
   12.1982    6.9527    0.0000 C   0  0
   11.4784    7.3640    0.0000 C   0  0
   10.7585    7.3640    0.0000 C   0  0
   10.0387    6.9527    0.0000 C   0  0
    9.3189    7.3640    0.0000 C   0  0
    8.5991    7.3640    0.0000 C   0  0
    7.8793    6.9527    0.0000 C   0  0
    7.1595    7.3640    0.0000 C   0  0
    6.4396    6.9527    0.0000 C   0  0
    5.7198    7.3640    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
   19.9522   10.0092    0.0000 C   0  0
   19.2324    9.5969    0.0000 C   0  0
   18.5126   10.0092    0.0000 C   0  0
   17.7928    9.5969    0.0000 C   0  0
   17.0730   10.0092    0.0000 C   0  0
   16.3531    9.5969    0.0000 C   0  0
   15.6333   10.0092    0.0000 C   0  0
   14.9135    9.5969    0.0000 C   0  0
   14.1937   10.0092    0.0000 C   0  0
   13.4739    9.5969    0.0000 C   0  0
   12.7540   10.0092    0.0000 C   0  0
   12.0342    9.5969    0.0000 C   0  0
   11.3144   10.0092    0.0000 C   0  0
   10.5946    9.5969    0.0000 C   0  0
    9.8748   10.0092    0.0000 C   0  0
    9.1550    9.5969    0.0000 C   0  0
    8.4351   10.0092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010587

> <Synonyms>
LMGL03010587

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010587

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23321

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.2162    7.3840    0.0000 C   0  0
   19.4957    6.9693    0.0000 C   0  0  1  0  0  0
   18.7756    7.3840    0.0000 C   0  0
   18.0551    6.9693    0.0000 O   0  0
   17.3349    7.3840    0.0000 C   0  0
   17.3349    8.2165    0.0000 O   0  0
   19.0794    6.2490    0.0000 O   0  0
   18.3592    5.8327    0.0000 C   0  0
   18.3592    5.0000    0.0000 O   0  0
   17.6390    6.2490    0.0000 C   0  0
   16.6146    6.9693    0.0000 C   0  0
   20.2162    8.2158    0.0000 O   0  0
   20.8043    8.8040    0.0000 C   0  0
   20.8043    9.6358    0.0000 C   0  0
   21.5247    8.3880    0.0000 O   0  0
   16.9132    5.8327    0.0000 C   0  0
   16.1873    6.2490    0.0000 C   0  0
   15.4613    5.8327    0.0000 C   0  0
   14.7354    6.2490    0.0000 C   0  0
   14.0095    5.8327    0.0000 C   0  0
   13.2836    6.2490    0.0000 C   0  0
   12.5576    5.8327    0.0000 C   0  0
   11.8317    5.8327    0.0000 C   0  0
   11.1058    6.2490    0.0000 C   0  0
   10.3799    5.8327    0.0000 C   0  0
    9.6540    5.8327    0.0000 C   0  0
    8.9280    6.2490    0.0000 C   0  0
    8.2021    5.8327    0.0000 C   0  0
    7.4762    5.8327    0.0000 C   0  0
    6.7503    6.2490    0.0000 C   0  0
    6.0244    5.8327    0.0000 C   0  0
   15.8888    7.3840    0.0000 C   0  0
   15.1629    6.9693    0.0000 C   0  0
   14.4370    7.3840    0.0000 C   0  0
   13.7111    6.9693    0.0000 C   0  0
   12.9851    7.3840    0.0000 C   0  0
   12.2592    6.9693    0.0000 C   0  0
   11.5333    7.3840    0.0000 C   0  0
   10.8074    7.3840    0.0000 C   0  0
   10.0814    6.9693    0.0000 C   0  0
    9.3555    7.3840    0.0000 C   0  0
    8.6296    7.3840    0.0000 C   0  0
    7.9037    6.9693    0.0000 C   0  0
    7.1778    7.3840    0.0000 C   0  0
    6.4518    7.3840    0.0000 C   0  0
    5.7259    6.9693    0.0000 C   0  0
    5.0000    7.3840    0.0000 C   0  0
   20.0790   10.0517    0.0000 C   0  0
   19.3531    9.6359    0.0000 C   0  0
   18.6272   10.0517    0.0000 C   0  0
   17.9012    9.6359    0.0000 C   0  0
   17.1753   10.0517    0.0000 C   0  0
   16.4494    9.6359    0.0000 C   0  0
   15.7235   10.0517    0.0000 C   0  0
   14.9975    9.6359    0.0000 C   0  0
   14.2716   10.0517    0.0000 C   0  0
   13.5457    9.6359    0.0000 C   0  0
   12.8198   10.0517    0.0000 C   0  0
   12.0939    9.6359    0.0000 C   0  0
   11.3679   10.0517    0.0000 C   0  0
   10.6420    9.6359    0.0000 C   0  0
    9.9161   10.0517    0.0000 C   0  0
    9.1902    9.6359    0.0000 C   0  0
    8.4643   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010588

> <Synonyms>
LMGL03010588

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010588

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23322

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0568    7.3591    0.0000 C   0  0
   19.3439    6.9486    0.0000 C   0  0  1  0  0  0
   18.6313    7.3591    0.0000 C   0  0
   17.9183    6.9486    0.0000 O   0  0
   17.2057    7.3591    0.0000 C   0  0
   17.2057    8.1828    0.0000 O   0  0
   18.9320    6.2359    0.0000 O   0  0
   18.2192    5.8240    0.0000 C   0  0
   18.2192    5.0000    0.0000 O   0  0
   17.5066    6.2359    0.0000 C   0  0
   16.4930    6.9486    0.0000 C   0  0
   20.0568    8.1821    0.0000 O   0  0
   20.6388    8.7642    0.0000 C   0  0
   20.6388    9.5873    0.0000 C   0  0
   21.3516    8.3525    0.0000 O   0  0
   16.7884    5.8240    0.0000 C   0  0
   16.0701    6.2359    0.0000 C   0  0
   15.3518    5.8240    0.0000 C   0  0
   14.6334    6.2359    0.0000 C   0  0
   13.9151    5.8240    0.0000 C   0  0
   13.1968    6.2359    0.0000 C   0  0
   12.4785    5.8240    0.0000 C   0  0
   11.7602    6.2359    0.0000 C   0  0
   11.0418    5.8240    0.0000 C   0  0
   10.3235    6.2359    0.0000 C   0  0
    9.6052    5.8240    0.0000 C   0  0
    8.8869    6.2359    0.0000 C   0  0
    8.1686    5.8240    0.0000 C   0  0
    7.4503    6.2359    0.0000 C   0  0
    6.7319    5.8240    0.0000 C   0  0
    6.0136    6.2359    0.0000 C   0  0
    5.2953    5.8240    0.0000 C   0  0
   15.7748    7.3591    0.0000 C   0  0
   15.0564    6.9486    0.0000 C   0  0
   14.3381    7.3591    0.0000 C   0  0
   13.6198    6.9486    0.0000 C   0  0
   12.9015    7.3591    0.0000 C   0  0
   12.1832    6.9486    0.0000 C   0  0
   11.4649    7.3591    0.0000 C   0  0
   10.7465    7.3591    0.0000 C   0  0
   10.0282    6.9486    0.0000 C   0  0
    9.3099    7.3591    0.0000 C   0  0
    8.5916    6.9486    0.0000 C   0  0
    7.8733    7.3591    0.0000 C   0  0
    7.1550    6.9486    0.0000 C   0  0
    6.4366    7.3591    0.0000 C   0  0
    5.7183    6.9486    0.0000 C   0  0
    5.0000    7.3591    0.0000 C   0  0
   19.9211    9.9988    0.0000 C   0  0
   19.2027    9.5874    0.0000 C   0  0
   18.4844    9.9988    0.0000 C   0  0
   17.7661    9.5874    0.0000 C   0  0
   17.0478    9.9988    0.0000 C   0  0
   16.3295    9.5874    0.0000 C   0  0
   15.6111    9.9988    0.0000 C   0  0
   14.8928    9.5874    0.0000 C   0  0
   14.1745    9.9988    0.0000 C   0  0
   13.4562    9.5874    0.0000 C   0  0
   12.7379    9.9988    0.0000 C   0  0
   12.0196    9.5874    0.0000 C   0  0
   11.3012    9.9988    0.0000 C   0  0
   10.5829    9.5874    0.0000 C   0  0
    9.8646    9.9988    0.0000 C   0  0
    9.1463    9.5874    0.0000 C   0  0
    8.4280    9.9988    0.0000 C   0  0
    7.7097    9.5874    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010590

> <Synonyms>
LMGL03010590

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010590

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23323

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1818    7.3786    0.0000 C   0  0
   19.4629    6.9648    0.0000 C   0  0  1  0  0  0
   18.7444    7.3786    0.0000 C   0  0
   18.0255    6.9648    0.0000 O   0  0
   17.3070    7.3786    0.0000 C   0  0
   17.3070    8.2093    0.0000 O   0  0
   19.0476    6.2462    0.0000 O   0  0
   18.3289    5.8308    0.0000 C   0  0
   18.3289    5.0000    0.0000 O   0  0
   17.6104    6.2462    0.0000 C   0  0
   16.5883    6.9648    0.0000 C   0  0
   20.1818    8.2085    0.0000 O   0  0
   20.7685    8.7954    0.0000 C   0  0
   20.7685    9.6253    0.0000 C   0  0
   21.4873    8.3804    0.0000 O   0  0
   16.8862    5.8308    0.0000 C   0  0
   16.1619    6.2462    0.0000 C   0  0
   15.4376    5.8308    0.0000 C   0  0
   14.7134    6.2462    0.0000 C   0  0
   13.9891    5.8308    0.0000 C   0  0
   13.2648    6.2462    0.0000 C   0  0
   12.5405    5.8308    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    6.2462    0.0000 C   0  0
   10.3677    5.8308    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9191    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2462    0.0000 C   0  0
    6.0220    5.8308    0.0000 C   0  0
   15.8642    7.3786    0.0000 C   0  0
   15.1399    6.9648    0.0000 C   0  0
   14.4156    7.3786    0.0000 C   0  0
   13.6913    6.9648    0.0000 C   0  0
   12.9670    7.3786    0.0000 C   0  0
   12.2428    6.9648    0.0000 C   0  0
   11.5185    7.3786    0.0000 C   0  0
   10.7942    7.3786    0.0000 C   0  0
   10.0699    6.9648    0.0000 C   0  0
    9.3457    7.3786    0.0000 C   0  0
    8.6214    7.3786    0.0000 C   0  0
    7.8971    6.9648    0.0000 C   0  0
    7.1728    7.3786    0.0000 C   0  0
    6.4486    6.9648    0.0000 C   0  0
    5.7243    7.3786    0.0000 C   0  0
    5.0000    6.9648    0.0000 C   0  0
   20.0448   10.0403    0.0000 C   0  0
   19.3206    9.6254    0.0000 C   0  0
   18.5963   10.0403    0.0000 C   0  0
   17.8720    9.6254    0.0000 C   0  0
   17.1477   10.0403    0.0000 C   0  0
   16.4235    9.6254    0.0000 C   0  0
   15.6992   10.0403    0.0000 C   0  0
   14.9749    9.6254    0.0000 C   0  0
   14.2506   10.0403    0.0000 C   0  0
   13.5264    9.6254    0.0000 C   0  0
   12.8021   10.0403    0.0000 C   0  0
   12.0778    9.6254    0.0000 C   0  0
   11.3535   10.0403    0.0000 C   0  0
   10.6292    9.6254    0.0000 C   0  0
    9.9050   10.0403    0.0000 C   0  0
    9.1807    9.6254    0.0000 C   0  0
    8.4564   10.0403    0.0000 C   0  0
    7.7321    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010591

> <Synonyms>
LMGL03010591

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010591

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23324

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5422    7.3686    0.0000 C   0  0
   19.8264    6.9565    0.0000 C   0  0  1  0  0  0
   19.1109    7.3686    0.0000 C   0  0
   18.3951    6.9565    0.0000 O   0  0
   17.6796    7.3686    0.0000 C   0  0
   17.6796    8.1957    0.0000 O   0  0
   19.4128    6.2409    0.0000 O   0  0
   18.6972    5.8273    0.0000 C   0  0
   18.6972    5.0000    0.0000 O   0  0
   17.9817    6.2409    0.0000 C   0  0
   16.9640    6.9565    0.0000 C   0  0
   20.5422    8.1950    0.0000 O   0  0
   21.1265    8.7793    0.0000 C   0  0
   21.1265    9.6057    0.0000 C   0  0
   21.8422    8.3661    0.0000 O   0  0
   17.2606    5.8273    0.0000 C   0  0
   16.5394    6.2409    0.0000 C   0  0
   15.8182    5.8273    0.0000 C   0  0
   15.0970    6.2409    0.0000 C   0  0
   14.3757    5.8273    0.0000 C   0  0
   13.6545    6.2409    0.0000 C   0  0
   12.9333    5.8273    0.0000 C   0  0
   12.2121    6.2409    0.0000 C   0  0
   11.4909    5.8273    0.0000 C   0  0
   10.7697    5.8273    0.0000 C   0  0
   10.0485    6.2409    0.0000 C   0  0
    9.3273    5.8273    0.0000 C   0  0
    8.6061    6.2409    0.0000 C   0  0
    7.8848    5.8273    0.0000 C   0  0
    7.1636    6.2409    0.0000 C   0  0
    6.4424    5.8273    0.0000 C   0  0
    5.7212    6.2409    0.0000 C   0  0
    5.0000    5.8273    0.0000 C   0  0
   16.2429    7.3686    0.0000 C   0  0
   15.5217    6.9565    0.0000 C   0  0
   14.8005    7.3686    0.0000 C   0  0
   14.0792    6.9565    0.0000 C   0  0
   13.3580    7.3686    0.0000 C   0  0
   12.6368    6.9565    0.0000 C   0  0
   11.9156    7.3686    0.0000 C   0  0
   11.1944    7.3686    0.0000 C   0  0
   10.4732    6.9565    0.0000 C   0  0
    9.7520    7.3686    0.0000 C   0  0
    9.0308    6.9565    0.0000 C   0  0
    8.3096    7.3686    0.0000 C   0  0
    7.5883    6.9565    0.0000 C   0  0
    6.8671    7.3686    0.0000 C   0  0
    6.1459    6.9565    0.0000 C   0  0
   20.4059   10.0189    0.0000 C   0  0
   19.6847    9.6058    0.0000 C   0  0
   18.9635   10.0189    0.0000 C   0  0
   18.2422    9.6058    0.0000 C   0  0
   17.5210   10.0189    0.0000 C   0  0
   16.7998    9.6058    0.0000 C   0  0
   16.0786   10.0189    0.0000 C   0  0
   15.3574    9.6058    0.0000 C   0  0
   14.6362   10.0189    0.0000 C   0  0
   13.9150   10.0189    0.0000 C   0  0
   13.1938    9.6058    0.0000 C   0  0
   12.4726   10.0189    0.0000 C   0  0
   11.7513    9.6058    0.0000 C   0  0
   11.0301   10.0189    0.0000 C   0  0
   10.3089    9.6058    0.0000 C   0  0
    9.5877   10.0189    0.0000 C   0  0
    8.8665    9.6058    0.0000 C   0  0
    8.1453   10.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010592

> <Synonyms>
LMGL03010592

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010592

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23325

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5420    7.3685    0.0000 C   0  0
   19.8262    6.9565    0.0000 C   0  0  1  0  0  0
   19.1107    7.3685    0.0000 C   0  0
   18.3949    6.9565    0.0000 O   0  0
   17.6794    7.3685    0.0000 C   0  0
   17.6794    8.1956    0.0000 O   0  0
   19.4126    6.2409    0.0000 O   0  0
   18.6970    5.8273    0.0000 C   0  0
   18.6970    5.0000    0.0000 O   0  0
   17.9815    6.2409    0.0000 C   0  0
   16.9638    6.9565    0.0000 C   0  0
   20.5420    8.1949    0.0000 O   0  0
   21.1263    8.7793    0.0000 C   0  0
   21.1263    9.6057    0.0000 C   0  0
   21.8420    8.3660    0.0000 O   0  0
   17.2604    5.8273    0.0000 C   0  0
   16.5392    6.2409    0.0000 C   0  0
   15.8180    5.8273    0.0000 C   0  0
   15.0968    6.2409    0.0000 C   0  0
   14.3756    5.8273    0.0000 C   0  0
   13.6544    6.2409    0.0000 C   0  0
   12.9332    5.8273    0.0000 C   0  0
   12.2120    6.2409    0.0000 C   0  0
   11.4908    5.8273    0.0000 C   0  0
   10.7696    6.2409    0.0000 C   0  0
   10.0484    5.8273    0.0000 C   0  0
    9.3272    6.2409    0.0000 C   0  0
    8.6060    5.8273    0.0000 C   0  0
    7.8848    6.2409    0.0000 C   0  0
    7.1636    5.8273    0.0000 C   0  0
    6.4424    6.2409    0.0000 C   0  0
    5.7212    5.8273    0.0000 C   0  0
    5.0000    6.2409    0.0000 C   0  0
   16.2427    7.3685    0.0000 C   0  0
   15.5215    6.9565    0.0000 C   0  0
   14.8003    7.3685    0.0000 C   0  0
   14.0791    6.9565    0.0000 C   0  0
   13.3579    7.3685    0.0000 C   0  0
   12.6367    6.9565    0.0000 C   0  0
   11.9155    7.3685    0.0000 C   0  0
   11.1943    7.3685    0.0000 C   0  0
   10.4731    6.9565    0.0000 C   0  0
    9.7519    7.3685    0.0000 C   0  0
    9.0307    7.3685    0.0000 C   0  0
    8.3095    6.9565    0.0000 C   0  0
    7.5883    7.3685    0.0000 C   0  0
    6.8671    6.9565    0.0000 C   0  0
    6.1459    7.3685    0.0000 C   0  0
   20.4057   10.0189    0.0000 C   0  0
   19.6845    9.6058    0.0000 C   0  0
   18.9633   10.0189    0.0000 C   0  0
   18.2421    9.6058    0.0000 C   0  0
   17.5209   10.0189    0.0000 C   0  0
   16.7997    9.6058    0.0000 C   0  0
   16.0785   10.0189    0.0000 C   0  0
   15.3573    9.6058    0.0000 C   0  0
   14.6361   10.0189    0.0000 C   0  0
   13.9149   10.0189    0.0000 C   0  0
   13.1936    9.6058    0.0000 C   0  0
   12.4724   10.0189    0.0000 C   0  0
   11.7512    9.6058    0.0000 C   0  0
   11.0300   10.0189    0.0000 C   0  0
   10.3088    9.6058    0.0000 C   0  0
    9.5876   10.0189    0.0000 C   0  0
    8.8664    9.6058    0.0000 C   0  0
    8.1452   10.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010593

> <Synonyms>
LMGL03010593

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010593

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23326

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0570    7.3591    0.0000 C   0  0
   19.3440    6.9487    0.0000 C   0  0  1  0  0  0
   18.6314    7.3591    0.0000 C   0  0
   17.9185    6.9487    0.0000 O   0  0
   17.2058    7.3591    0.0000 C   0  0
   17.2058    8.1829    0.0000 O   0  0
   18.9321    6.2359    0.0000 O   0  0
   18.2194    5.8240    0.0000 C   0  0
   18.2194    5.0000    0.0000 O   0  0
   17.5067    6.2359    0.0000 C   0  0
   16.4931    6.9487    0.0000 C   0  0
   20.0570    8.1822    0.0000 O   0  0
   20.6389    8.7642    0.0000 C   0  0
   20.6389    9.5873    0.0000 C   0  0
   21.3517    8.3526    0.0000 O   0  0
   16.7885    5.8240    0.0000 C   0  0
   16.0702    6.2359    0.0000 C   0  0
   15.3518    5.8240    0.0000 C   0  0
   14.6335    6.2359    0.0000 C   0  0
   13.9152    5.8240    0.0000 C   0  0
   13.1969    6.2359    0.0000 C   0  0
   12.4786    5.8240    0.0000 C   0  0
   11.7602    6.2359    0.0000 C   0  0
   11.0419    5.8240    0.0000 C   0  0
   10.3236    6.2359    0.0000 C   0  0
    9.6053    5.8240    0.0000 C   0  0
    8.8869    6.2359    0.0000 C   0  0
    8.1686    5.8240    0.0000 C   0  0
    7.4503    6.2359    0.0000 C   0  0
    6.7320    5.8240    0.0000 C   0  0
    6.0136    6.2359    0.0000 C   0  0
    5.2953    5.8240    0.0000 C   0  0
   15.7749    7.3591    0.0000 C   0  0
   15.0565    6.9487    0.0000 C   0  0
   14.3382    7.3591    0.0000 C   0  0
   13.6199    6.9487    0.0000 C   0  0
   12.9016    7.3591    0.0000 C   0  0
   12.1832    6.9487    0.0000 C   0  0
   11.4649    7.3591    0.0000 C   0  0
   10.7466    6.9487    0.0000 C   0  0
   10.0283    7.3591    0.0000 C   0  0
    9.3099    6.9487    0.0000 C   0  0
    8.5916    7.3591    0.0000 C   0  0
    7.8733    6.9487    0.0000 C   0  0
    7.1550    7.3591    0.0000 C   0  0
    6.4366    6.9487    0.0000 C   0  0
    5.7183    7.3591    0.0000 C   0  0
    5.0000    6.9487    0.0000 C   0  0
   19.9212    9.9988    0.0000 C   0  0
   19.2029    9.5874    0.0000 C   0  0
   18.4845    9.9988    0.0000 C   0  0
   17.7662    9.5874    0.0000 C   0  0
   17.0479    9.9988    0.0000 C   0  0
   16.3296    9.5874    0.0000 C   0  0
   15.6112    9.9988    0.0000 C   0  0
   14.8929    9.5874    0.0000 C   0  0
   14.1746    9.9988    0.0000 C   0  0
   13.4563    9.9988    0.0000 C   0  0
   12.7379    9.5874    0.0000 C   0  0
   12.0196    9.9988    0.0000 C   0  0
   11.3013    9.5874    0.0000 C   0  0
   10.5830    9.9988    0.0000 C   0  0
    9.8646    9.5874    0.0000 C   0  0
    9.1463    9.9988    0.0000 C   0  0
    8.4280    9.5874    0.0000 C   0  0
    7.7097    9.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010594

> <Synonyms>
LMGL03010594

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010594

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23327

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1819    7.3787    0.0000 C   0  0
   19.4630    6.9648    0.0000 C   0  0  1  0  0  0
   18.7445    7.3787    0.0000 C   0  0
   18.0256    6.9648    0.0000 O   0  0
   17.3071    7.3787    0.0000 C   0  0
   17.3071    8.2093    0.0000 O   0  0
   19.0477    6.2462    0.0000 O   0  0
   18.3290    5.8308    0.0000 C   0  0
   18.3290    5.0000    0.0000 O   0  0
   17.6105    6.2462    0.0000 C   0  0
   16.5884    6.9648    0.0000 C   0  0
   20.1819    8.2086    0.0000 O   0  0
   20.7687    8.7954    0.0000 C   0  0
   20.7687    9.6254    0.0000 C   0  0
   21.4874    8.3804    0.0000 O   0  0
   16.8863    5.8308    0.0000 C   0  0
   16.1620    6.2462    0.0000 C   0  0
   15.4377    5.8308    0.0000 C   0  0
   14.7135    6.2462    0.0000 C   0  0
   13.9892    5.8308    0.0000 C   0  0
   13.2649    6.2462    0.0000 C   0  0
   12.5406    5.8308    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    6.2462    0.0000 C   0  0
   10.3677    5.8308    0.0000 C   0  0
    9.6435    5.8308    0.0000 C   0  0
    8.9192    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2462    0.0000 C   0  0
    6.0220    5.8308    0.0000 C   0  0
   15.8643    7.3787    0.0000 C   0  0
   15.1400    6.9648    0.0000 C   0  0
   14.4157    7.3787    0.0000 C   0  0
   13.6914    6.9648    0.0000 C   0  0
   12.9671    7.3787    0.0000 C   0  0
   12.2428    6.9648    0.0000 C   0  0
   11.5186    7.3787    0.0000 C   0  0
   10.7943    7.3787    0.0000 C   0  0
   10.0700    6.9648    0.0000 C   0  0
    9.3457    7.3787    0.0000 C   0  0
    8.6214    6.9648    0.0000 C   0  0
    7.8971    7.3787    0.0000 C   0  0
    7.1729    6.9648    0.0000 C   0  0
    6.4486    7.3787    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3787    0.0000 C   0  0
   20.0450   10.0403    0.0000 C   0  0
   19.3207    9.6255    0.0000 C   0  0
   18.5964   10.0403    0.0000 C   0  0
   17.8721    9.6255    0.0000 C   0  0
   17.1479   10.0403    0.0000 C   0  0
   16.4236    9.6255    0.0000 C   0  0
   15.6993   10.0403    0.0000 C   0  0
   14.9750    9.6255    0.0000 C   0  0
   14.2507   10.0403    0.0000 C   0  0
   13.5264   10.0403    0.0000 C   0  0
   12.8021    9.6255    0.0000 C   0  0
   12.0779   10.0403    0.0000 C   0  0
   11.3536    9.6255    0.0000 C   0  0
   10.6293   10.0403    0.0000 C   0  0
    9.9050    9.6255    0.0000 C   0  0
    9.1807   10.0403    0.0000 C   0  0
    8.4564    9.6255    0.0000 C   0  0
    7.7322   10.0403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010595

> <Synonyms>
LMGL03010595

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010595

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23328

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6079    7.3786    0.0000 C   0  0
   19.8891    6.9648    0.0000 C   0  0  1  0  0  0
   19.1706    7.3786    0.0000 C   0  0
   18.4517    6.9648    0.0000 O   0  0
   17.7332    7.3786    0.0000 C   0  0
   17.7332    8.2092    0.0000 O   0  0
   19.4737    6.2461    0.0000 O   0  0
   18.7551    5.8308    0.0000 C   0  0
   18.7551    5.0000    0.0000 O   0  0
   18.0366    6.2461    0.0000 C   0  0
   17.0146    6.9648    0.0000 C   0  0
   20.6079    8.2085    0.0000 O   0  0
   21.1947    8.7953    0.0000 C   0  0
   21.1947    9.6252    0.0000 C   0  0
   21.9134    8.3803    0.0000 O   0  0
   17.3124    5.8308    0.0000 C   0  0
   16.5882    6.2461    0.0000 C   0  0
   15.8639    5.8308    0.0000 C   0  0
   15.1396    6.2461    0.0000 C   0  0
   14.4154    5.8308    0.0000 C   0  0
   13.6911    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2426    6.2461    0.0000 C   0  0
   11.5183    5.8308    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0698    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6213    5.8308    0.0000 C   0  0
    7.8970    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2461    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2461    0.0000 C   0  0
   16.2904    7.3786    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   14.8419    7.3786    0.0000 C   0  0
   14.1176    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6691    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    7.3786    0.0000 C   0  0
   10.4963    6.9648    0.0000 C   0  0
    9.7721    7.3786    0.0000 C   0  0
    9.0478    6.9648    0.0000 C   0  0
    8.3236    7.3786    0.0000 C   0  0
    7.5993    6.9648    0.0000 C   0  0
    6.8750    7.3786    0.0000 C   0  0
   20.4710   10.0401    0.0000 C   0  0
   19.7467    9.6253    0.0000 C   0  0
   19.0225   10.0401    0.0000 C   0  0
   18.2982    9.6253    0.0000 C   0  0
   17.5740   10.0401    0.0000 C   0  0
   16.8497    9.6253    0.0000 C   0  0
   16.1254   10.0401    0.0000 C   0  0
   15.4012    9.6253    0.0000 C   0  0
   14.6769   10.0401    0.0000 C   0  0
   13.9527   10.0401    0.0000 C   0  0
   13.2284    9.6253    0.0000 C   0  0
   12.5041   10.0401    0.0000 C   0  0
   11.7799   10.0401    0.0000 C   0  0
   11.0556    9.6253    0.0000 C   0  0
   10.3314   10.0401    0.0000 C   0  0
    9.6071    9.6253    0.0000 C   0  0
    8.8828   10.0401    0.0000 C   0  0
    8.1586    9.6253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010597

> <Synonyms>
LMGL03010597

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010597

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23329

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5423    7.3686    0.0000 C   0  0
   19.8265    6.9565    0.0000 C   0  0  1  0  0  0
   19.1110    7.3686    0.0000 C   0  0
   18.3952    6.9565    0.0000 O   0  0
   17.6797    7.3686    0.0000 C   0  0
   17.6797    8.1957    0.0000 O   0  0
   19.4129    6.2409    0.0000 O   0  0
   18.6973    5.8273    0.0000 C   0  0
   18.6973    5.0000    0.0000 O   0  0
   17.9818    6.2409    0.0000 C   0  0
   16.9641    6.9565    0.0000 C   0  0
   20.5423    8.1950    0.0000 O   0  0
   21.1266    8.7794    0.0000 C   0  0
   21.1266    9.6058    0.0000 C   0  0
   21.8423    8.3661    0.0000 O   0  0
   17.2607    5.8273    0.0000 C   0  0
   16.5395    6.2409    0.0000 C   0  0
   15.8183    5.8273    0.0000 C   0  0
   15.0971    6.2409    0.0000 C   0  0
   14.3758    5.8273    0.0000 C   0  0
   13.6546    6.2409    0.0000 C   0  0
   12.9334    5.8273    0.0000 C   0  0
   12.2122    6.2409    0.0000 C   0  0
   11.4910    5.8273    0.0000 C   0  0
   10.7697    5.8273    0.0000 C   0  0
   10.0485    6.2409    0.0000 C   0  0
    9.3273    5.8273    0.0000 C   0  0
    8.6061    6.2409    0.0000 C   0  0
    7.8849    5.8273    0.0000 C   0  0
    7.1637    6.2409    0.0000 C   0  0
    6.4424    5.8273    0.0000 C   0  0
    5.7212    6.2409    0.0000 C   0  0
    5.0000    5.8273    0.0000 C   0  0
   16.2430    7.3686    0.0000 C   0  0
   15.5218    6.9565    0.0000 C   0  0
   14.8005    7.3686    0.0000 C   0  0
   14.0793    6.9565    0.0000 C   0  0
   13.3581    7.3686    0.0000 C   0  0
   12.6369    6.9565    0.0000 C   0  0
   11.9157    7.3686    0.0000 C   0  0
   11.1945    6.9565    0.0000 C   0  0
   10.4732    7.3686    0.0000 C   0  0
    9.7520    6.9565    0.0000 C   0  0
    9.0308    7.3686    0.0000 C   0  0
    8.3096    6.9565    0.0000 C   0  0
    7.5884    7.3686    0.0000 C   0  0
    6.8672    6.9565    0.0000 C   0  0
    6.1459    7.3686    0.0000 C   0  0
   20.4060   10.0190    0.0000 C   0  0
   19.6848    9.6059    0.0000 C   0  0
   18.9636   10.0190    0.0000 C   0  0
   18.2424    9.6059    0.0000 C   0  0
   17.5211   10.0190    0.0000 C   0  0
   16.7999    9.6059    0.0000 C   0  0
   16.0787   10.0190    0.0000 C   0  0
   15.3575    9.6059    0.0000 C   0  0
   14.6363   10.0190    0.0000 C   0  0
   13.9151   10.0190    0.0000 C   0  0
   13.1938    9.6059    0.0000 C   0  0
   12.4726   10.0190    0.0000 C   0  0
   11.7514   10.0190    0.0000 C   0  0
   11.0302    9.6059    0.0000 C   0  0
   10.3090   10.0190    0.0000 C   0  0
    9.5877    9.6059    0.0000 C   0  0
    8.8665   10.0190    0.0000 C   0  0
    8.1453    9.6059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010598

> <Synonyms>
LMGL03010598

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010598

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23330

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5421    7.3686    0.0000 C   0  0
   19.8263    6.9565    0.0000 C   0  0  1  0  0  0
   19.1108    7.3686    0.0000 C   0  0
   18.3950    6.9565    0.0000 O   0  0
   17.6795    7.3686    0.0000 C   0  0
   17.6795    8.1957    0.0000 O   0  0
   19.4127    6.2409    0.0000 O   0  0
   18.6971    5.8273    0.0000 C   0  0
   18.6971    5.0000    0.0000 O   0  0
   17.9816    6.2409    0.0000 C   0  0
   16.9639    6.9565    0.0000 C   0  0
   20.5421    8.1950    0.0000 O   0  0
   21.1264    8.7793    0.0000 C   0  0
   21.1264    9.6057    0.0000 C   0  0
   21.8421    8.3660    0.0000 O   0  0
   17.2605    5.8273    0.0000 C   0  0
   16.5393    6.2409    0.0000 C   0  0
   15.8181    5.8273    0.0000 C   0  0
   15.0969    6.2409    0.0000 C   0  0
   14.3757    5.8273    0.0000 C   0  0
   13.6545    6.2409    0.0000 C   0  0
   12.9333    5.8273    0.0000 C   0  0
   12.2121    6.2409    0.0000 C   0  0
   11.4909    5.8273    0.0000 C   0  0
   10.7697    6.2409    0.0000 C   0  0
   10.0485    5.8273    0.0000 C   0  0
    9.3272    6.2409    0.0000 C   0  0
    8.6060    5.8273    0.0000 C   0  0
    7.8848    6.2409    0.0000 C   0  0
    7.1636    5.8273    0.0000 C   0  0
    6.4424    6.2409    0.0000 C   0  0
    5.7212    5.8273    0.0000 C   0  0
    5.0000    6.2409    0.0000 C   0  0
   16.2428    7.3686    0.0000 C   0  0
   15.5216    6.9565    0.0000 C   0  0
   14.8004    7.3686    0.0000 C   0  0
   14.0792    6.9565    0.0000 C   0  0
   13.3580    7.3686    0.0000 C   0  0
   12.6368    6.9565    0.0000 C   0  0
   11.9156    7.3686    0.0000 C   0  0
   11.1944    7.3686    0.0000 C   0  0
   10.4732    6.9565    0.0000 C   0  0
    9.7520    7.3686    0.0000 C   0  0
    9.0308    6.9565    0.0000 C   0  0
    8.3095    7.3686    0.0000 C   0  0
    7.5883    6.9565    0.0000 C   0  0
    6.8671    7.3686    0.0000 C   0  0
    6.1459    6.9565    0.0000 C   0  0
   20.4058   10.0189    0.0000 C   0  0
   19.6846    9.6058    0.0000 C   0  0
   18.9634   10.0189    0.0000 C   0  0
   18.2422    9.6058    0.0000 C   0  0
   17.5210   10.0189    0.0000 C   0  0
   16.7998    9.6058    0.0000 C   0  0
   16.0786   10.0189    0.0000 C   0  0
   15.3573    9.6058    0.0000 C   0  0
   14.6361   10.0189    0.0000 C   0  0
   13.9149   10.0189    0.0000 C   0  0
   13.1937    9.6058    0.0000 C   0  0
   12.4725   10.0189    0.0000 C   0  0
   11.7513   10.0189    0.0000 C   0  0
   11.0301    9.6058    0.0000 C   0  0
   10.3089   10.0189    0.0000 C   0  0
    9.5877    9.6058    0.0000 C   0  0
    8.8665   10.0189    0.0000 C   0  0
    8.1453    9.6058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010599

> <Synonyms>
LMGL03010599

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010599

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23331

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8530    7.3737    0.0000 C   0  0
   19.1357    6.9607    0.0000 C   0  0  1  0  0  0
   18.4186    7.3737    0.0000 C   0  0
   17.7013    6.9607    0.0000 O   0  0
   16.9842    7.3737    0.0000 C   0  0
   16.9842    8.2026    0.0000 O   0  0
   18.7212    6.2436    0.0000 O   0  0
   18.0040    5.8291    0.0000 C   0  0
   18.0040    5.0000    0.0000 O   0  0
   17.2870    6.2436    0.0000 C   0  0
   16.2671    6.9607    0.0000 C   0  0
   19.8530    8.2019    0.0000 O   0  0
   20.4385    8.7875    0.0000 C   0  0
   20.4385    9.6157    0.0000 C   0  0
   21.1558    8.3733    0.0000 O   0  0
   16.5643    5.8291    0.0000 C   0  0
   15.8415    6.2436    0.0000 C   0  0
   15.1188    5.8291    0.0000 C   0  0
   14.3960    6.2436    0.0000 C   0  0
   13.6732    5.8291    0.0000 C   0  0
   12.9505    6.2436    0.0000 C   0  0
   12.2277    5.8291    0.0000 C   0  0
   11.5049    6.2436    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0594    6.2436    0.0000 C   0  0
    9.3366    5.8291    0.0000 C   0  0
    8.6138    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4455    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   15.5444    7.3737    0.0000 C   0  0
   14.8216    6.9607    0.0000 C   0  0
   14.0989    7.3737    0.0000 C   0  0
   13.3761    6.9607    0.0000 C   0  0
   12.6533    7.3737    0.0000 C   0  0
   11.9306    6.9607    0.0000 C   0  0
   11.2078    7.3737    0.0000 C   0  0
   10.4850    7.3737    0.0000 C   0  0
    9.7622    6.9607    0.0000 C   0  0
    9.0395    7.3737    0.0000 C   0  0
    8.3167    7.3737    0.0000 C   0  0
    7.5939    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
    6.1484    6.9607    0.0000 C   0  0
    5.4256    7.3737    0.0000 C   0  0
   19.7164   10.0298    0.0000 C   0  0
   18.9936    9.6158    0.0000 C   0  0
   18.2708   10.0298    0.0000 C   0  0
   17.5481    9.6158    0.0000 C   0  0
   16.8253   10.0298    0.0000 C   0  0
   16.1025    9.6158    0.0000 C   0  0
   15.3798   10.0298    0.0000 C   0  0
   14.6570    9.6158    0.0000 C   0  0
   13.9342   10.0298    0.0000 C   0  0
   13.2115   10.0298    0.0000 C   0  0
   12.4887    9.6158    0.0000 C   0  0
   11.7659   10.0298    0.0000 C   0  0
   11.0432   10.0298    0.0000 C   0  0
   10.3204    9.6158    0.0000 C   0  0
    9.5976   10.0298    0.0000 C   0  0
    8.8748    9.6158    0.0000 C   0  0
    8.1521   10.0298    0.0000 C   0  0
    7.4293    9.6158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010600

> <Synonyms>
LMGL03010600

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010600

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23332

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1820    7.3787    0.0000 C   0  0
   19.4632    6.9648    0.0000 C   0  0  1  0  0  0
   18.7446    7.3787    0.0000 C   0  0
   18.0258    6.9648    0.0000 O   0  0
   17.3072    7.3787    0.0000 C   0  0
   17.3072    8.2093    0.0000 O   0  0
   19.0478    6.2462    0.0000 O   0  0
   18.3292    5.8308    0.0000 C   0  0
   18.3292    5.0000    0.0000 O   0  0
   17.6106    6.2462    0.0000 C   0  0
   16.5885    6.9648    0.0000 C   0  0
   20.1820    8.2086    0.0000 O   0  0
   20.7688    8.7955    0.0000 C   0  0
   20.7688    9.6254    0.0000 C   0  0
   21.4876    8.3804    0.0000 O   0  0
   16.8864    5.8308    0.0000 C   0  0
   16.1621    6.2462    0.0000 C   0  0
   15.4378    5.8308    0.0000 C   0  0
   14.7135    6.2462    0.0000 C   0  0
   13.9893    5.8308    0.0000 C   0  0
   13.2650    6.2462    0.0000 C   0  0
   12.5407    5.8308    0.0000 C   0  0
   11.8164    5.8308    0.0000 C   0  0
   11.0921    6.2462    0.0000 C   0  0
   10.3678    5.8308    0.0000 C   0  0
    9.6435    5.8308    0.0000 C   0  0
    8.9192    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2462    0.0000 C   0  0
    6.0221    5.8308    0.0000 C   0  0
   15.8644    7.3787    0.0000 C   0  0
   15.1401    6.9648    0.0000 C   0  0
   14.4158    7.3787    0.0000 C   0  0
   13.6915    6.9648    0.0000 C   0  0
   12.9672    7.3787    0.0000 C   0  0
   12.2429    6.9648    0.0000 C   0  0
   11.5186    7.3787    0.0000 C   0  0
   10.7943    6.9648    0.0000 C   0  0
   10.0700    7.3787    0.0000 C   0  0
    9.3457    6.9648    0.0000 C   0  0
    8.6215    7.3787    0.0000 C   0  0
    7.8972    6.9648    0.0000 C   0  0
    7.1729    7.3787    0.0000 C   0  0
    6.4486    6.9648    0.0000 C   0  0
    5.7243    7.3787    0.0000 C   0  0
    5.0000    6.9648    0.0000 C   0  0
   20.0451   10.0404    0.0000 C   0  0
   19.3208    9.6255    0.0000 C   0  0
   18.5965   10.0404    0.0000 C   0  0
   17.8723    9.6255    0.0000 C   0  0
   17.1480   10.0404    0.0000 C   0  0
   16.4237    9.6255    0.0000 C   0  0
   15.6994   10.0404    0.0000 C   0  0
   14.9751    9.6255    0.0000 C   0  0
   14.2508   10.0404    0.0000 C   0  0
   13.5265   10.0404    0.0000 C   0  0
   12.8022    9.6255    0.0000 C   0  0
   12.0779   10.0404    0.0000 C   0  0
   11.3536   10.0404    0.0000 C   0  0
   10.6293    9.6255    0.0000 C   0  0
    9.9051   10.0404    0.0000 C   0  0
    9.1808    9.6255    0.0000 C   0  0
    8.4565   10.0404    0.0000 C   0  0
    7.7322    9.6255    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010601

> <Synonyms>
LMGL03010601

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010601

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23333

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1818    7.3787    0.0000 C   0  0
   19.4630    6.9648    0.0000 C   0  0  1  0  0  0
   18.7444    7.3787    0.0000 C   0  0
   18.0256    6.9648    0.0000 O   0  0
   17.3070    7.3787    0.0000 C   0  0
   17.3070    8.2093    0.0000 O   0  0
   19.0476    6.2462    0.0000 O   0  0
   18.3290    5.8308    0.0000 C   0  0
   18.3290    5.0000    0.0000 O   0  0
   17.6104    6.2462    0.0000 C   0  0
   16.5884    6.9648    0.0000 C   0  0
   20.1818    8.2086    0.0000 O   0  0
   20.7686    8.7954    0.0000 C   0  0
   20.7686    9.6253    0.0000 C   0  0
   21.4873    8.3804    0.0000 O   0  0
   16.8862    5.8308    0.0000 C   0  0
   16.1620    6.2462    0.0000 C   0  0
   15.4377    5.8308    0.0000 C   0  0
   14.7134    6.2462    0.0000 C   0  0
   13.9891    5.8308    0.0000 C   0  0
   13.2648    6.2462    0.0000 C   0  0
   12.5406    5.8308    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    6.2462    0.0000 C   0  0
   10.3677    5.8308    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9192    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    6.2462    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2462    0.0000 C   0  0
   15.8642    7.3787    0.0000 C   0  0
   15.1399    6.9648    0.0000 C   0  0
   14.4156    7.3787    0.0000 C   0  0
   13.6914    6.9648    0.0000 C   0  0
   12.9671    7.3787    0.0000 C   0  0
   12.2428    6.9648    0.0000 C   0  0
   11.5185    7.3787    0.0000 C   0  0
   10.7942    7.3787    0.0000 C   0  0
   10.0700    6.9648    0.0000 C   0  0
    9.3457    7.3787    0.0000 C   0  0
    8.6214    6.9648    0.0000 C   0  0
    7.8971    7.3787    0.0000 C   0  0
    7.1728    6.9648    0.0000 C   0  0
    6.4486    7.3787    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3787    0.0000 C   0  0
   20.0449   10.0403    0.0000 C   0  0
   19.3206    9.6254    0.0000 C   0  0
   18.5964   10.0403    0.0000 C   0  0
   17.8721    9.6254    0.0000 C   0  0
   17.1478   10.0403    0.0000 C   0  0
   16.4235    9.6254    0.0000 C   0  0
   15.6992   10.0403    0.0000 C   0  0
   14.9750    9.6254    0.0000 C   0  0
   14.2507   10.0403    0.0000 C   0  0
   13.5264   10.0403    0.0000 C   0  0
   12.8021    9.6254    0.0000 C   0  0
   12.0778   10.0403    0.0000 C   0  0
   11.3535   10.0403    0.0000 C   0  0
   10.6293    9.6254    0.0000 C   0  0
    9.9050   10.0403    0.0000 C   0  0
    9.1807    9.6254    0.0000 C   0  0
    8.4564   10.0403    0.0000 C   0  0
    7.7321    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010602

> <Synonyms>
LMGL03010602

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010602

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23334

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6081    7.3786    0.0000 C   0  0
   19.8892    6.9648    0.0000 C   0  0  1  0  0  0
   19.1707    7.3786    0.0000 C   0  0
   18.4519    6.9648    0.0000 O   0  0
   17.7333    7.3786    0.0000 C   0  0
   17.7333    8.2092    0.0000 O   0  0
   19.4739    6.2461    0.0000 O   0  0
   18.7552    5.8308    0.0000 C   0  0
   18.7552    5.0000    0.0000 O   0  0
   18.0367    6.2461    0.0000 C   0  0
   17.0147    6.9648    0.0000 C   0  0
   20.6081    8.2085    0.0000 O   0  0
   21.1948    8.7954    0.0000 C   0  0
   21.1948    9.6252    0.0000 C   0  0
   21.9135    8.3803    0.0000 O   0  0
   17.3125    5.8308    0.0000 C   0  0
   16.5883    6.2461    0.0000 C   0  0
   15.8640    5.8308    0.0000 C   0  0
   15.1397    6.2461    0.0000 C   0  0
   14.4155    5.8308    0.0000 C   0  0
   13.6912    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2427    6.2461    0.0000 C   0  0
   11.5184    5.8308    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0699    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6213    5.8308    0.0000 C   0  0
    7.8971    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2461    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2461    0.0000 C   0  0
   16.2905    7.3786    0.0000 C   0  0
   15.5663    6.9648    0.0000 C   0  0
   14.8420    7.3786    0.0000 C   0  0
   14.1177    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6692    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    6.9648    0.0000 C   0  0
    9.0478    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8750    6.9648    0.0000 C   0  0
   20.4711   10.0402    0.0000 C   0  0
   19.7469    9.6254    0.0000 C   0  0
   19.0226   10.0402    0.0000 C   0  0
   18.2983    9.6254    0.0000 C   0  0
   17.5741   10.0402    0.0000 C   0  0
   16.8498    9.6254    0.0000 C   0  0
   16.1255    9.6254    0.0000 C   0  0
   15.4013   10.0402    0.0000 C   0  0
   14.6770    9.6254    0.0000 C   0  0
   13.9527    9.6254    0.0000 C   0  0
   13.2285   10.0402    0.0000 C   0  0
   12.5042    9.6254    0.0000 C   0  0
   11.7799    9.6254    0.0000 C   0  0
   11.0557   10.0402    0.0000 C   0  0
   10.3314    9.6254    0.0000 C   0  0
    9.6071   10.0402    0.0000 C   0  0
    8.8829    9.6254    0.0000 C   0  0
    8.1586   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010603

> <Synonyms>
LMGL03010603

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010603

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23335

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6078    7.3786    0.0000 C   0  0
   19.8890    6.9647    0.0000 C   0  0  1  0  0  0
   19.1705    7.3786    0.0000 C   0  0
   18.4517    6.9647    0.0000 O   0  0
   17.7331    7.3786    0.0000 C   0  0
   17.7331    8.2092    0.0000 O   0  0
   19.4737    6.2461    0.0000 O   0  0
   18.7550    5.8308    0.0000 C   0  0
   18.7550    5.0000    0.0000 O   0  0
   18.0365    6.2461    0.0000 C   0  0
   17.0145    6.9647    0.0000 C   0  0
   20.6078    8.2085    0.0000 O   0  0
   21.1946    8.7953    0.0000 C   0  0
   21.1946    9.6252    0.0000 C   0  0
   21.9133    8.3803    0.0000 O   0  0
   17.3124    5.8308    0.0000 C   0  0
   16.5881    6.2461    0.0000 C   0  0
   15.8639    5.8308    0.0000 C   0  0
   15.1396    6.2461    0.0000 C   0  0
   14.4153    5.8308    0.0000 C   0  0
   13.6911    6.2461    0.0000 C   0  0
   12.9668    5.8308    0.0000 C   0  0
   12.2426    6.2461    0.0000 C   0  0
   11.5183    5.8308    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0698    6.2461    0.0000 C   0  0
    9.3455    5.8308    0.0000 C   0  0
    8.6213    6.2461    0.0000 C   0  0
    7.8970    5.8308    0.0000 C   0  0
    7.1728    6.2461    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   16.2904    7.3786    0.0000 C   0  0
   15.5661    6.9647    0.0000 C   0  0
   14.8418    7.3786    0.0000 C   0  0
   14.1176    6.9647    0.0000 C   0  0
   13.3933    7.3786    0.0000 C   0  0
   12.6691    6.9647    0.0000 C   0  0
   11.9448    7.3786    0.0000 C   0  0
   11.2206    7.3786    0.0000 C   0  0
   10.4963    6.9647    0.0000 C   0  0
    9.7720    7.3786    0.0000 C   0  0
    9.0478    6.9647    0.0000 C   0  0
    8.3235    7.3786    0.0000 C   0  0
    7.5993    6.9647    0.0000 C   0  0
    6.8750    7.3786    0.0000 C   0  0
   20.4709   10.0401    0.0000 C   0  0
   19.7467    9.6253    0.0000 C   0  0
   19.0224   10.0401    0.0000 C   0  0
   18.2982    9.6253    0.0000 C   0  0
   17.5739   10.0401    0.0000 C   0  0
   16.8496    9.6253    0.0000 C   0  0
   16.1254    9.6253    0.0000 C   0  0
   15.4011   10.0401    0.0000 C   0  0
   14.6769    9.6253    0.0000 C   0  0
   13.9526    9.6253    0.0000 C   0  0
   13.2284   10.0401    0.0000 C   0  0
   12.5041    9.6253    0.0000 C   0  0
   11.7798    9.6253    0.0000 C   0  0
   11.0556   10.0401    0.0000 C   0  0
   10.3313    9.6253    0.0000 C   0  0
    9.6071   10.0401    0.0000 C   0  0
    8.8828    9.6253    0.0000 C   0  0
    8.1586   10.0401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010604

> <Synonyms>
LMGL03010604

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010604

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23336

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5423    7.3686    0.0000 C   0  0
   19.8265    6.9565    0.0000 C   0  0  1  0  0  0
   19.1110    7.3686    0.0000 C   0  0
   18.3952    6.9565    0.0000 O   0  0
   17.6797    7.3686    0.0000 C   0  0
   17.6797    8.1957    0.0000 O   0  0
   19.4129    6.2409    0.0000 O   0  0
   18.6973    5.8273    0.0000 C   0  0
   18.6973    5.0000    0.0000 O   0  0
   17.9818    6.2409    0.0000 C   0  0
   16.9640    6.9565    0.0000 C   0  0
   20.5423    8.1950    0.0000 O   0  0
   21.1266    8.7794    0.0000 C   0  0
   21.1266    9.6058    0.0000 C   0  0
   21.8423    8.3661    0.0000 O   0  0
   17.2606    5.8273    0.0000 C   0  0
   16.5394    6.2409    0.0000 C   0  0
   15.8182    5.8273    0.0000 C   0  0
   15.0970    6.2409    0.0000 C   0  0
   14.3758    5.8273    0.0000 C   0  0
   13.6546    6.2409    0.0000 C   0  0
   12.9334    5.8273    0.0000 C   0  0
   12.2121    6.2409    0.0000 C   0  0
   11.4909    5.8273    0.0000 C   0  0
   10.7697    6.2409    0.0000 C   0  0
   10.0485    5.8273    0.0000 C   0  0
    9.3273    6.2409    0.0000 C   0  0
    8.6061    5.8273    0.0000 C   0  0
    7.8849    6.2409    0.0000 C   0  0
    7.1636    5.8273    0.0000 C   0  0
    6.4424    6.2409    0.0000 C   0  0
    5.7212    5.8273    0.0000 C   0  0
    5.0000    6.2409    0.0000 C   0  0
   16.2429    7.3686    0.0000 C   0  0
   15.5217    6.9565    0.0000 C   0  0
   14.8005    7.3686    0.0000 C   0  0
   14.0793    6.9565    0.0000 C   0  0
   13.3581    7.3686    0.0000 C   0  0
   12.6369    6.9565    0.0000 C   0  0
   11.9156    7.3686    0.0000 C   0  0
   11.1944    6.9565    0.0000 C   0  0
   10.4732    7.3686    0.0000 C   0  0
    9.7520    6.9565    0.0000 C   0  0
    9.0308    7.3686    0.0000 C   0  0
    8.3096    6.9565    0.0000 C   0  0
    7.5884    7.3686    0.0000 C   0  0
    6.8671    6.9565    0.0000 C   0  0
    6.1459    7.3686    0.0000 C   0  0
   20.4059   10.0190    0.0000 C   0  0
   19.6847    9.6059    0.0000 C   0  0
   18.9635   10.0190    0.0000 C   0  0
   18.2423    9.6059    0.0000 C   0  0
   17.5211   10.0190    0.0000 C   0  0
   16.7999    9.6059    0.0000 C   0  0
   16.0787    9.6059    0.0000 C   0  0
   15.3574   10.0190    0.0000 C   0  0
   14.6362    9.6059    0.0000 C   0  0
   13.9150    9.6059    0.0000 C   0  0
   13.1938   10.0190    0.0000 C   0  0
   12.4726    9.6059    0.0000 C   0  0
   11.7514    9.6059    0.0000 C   0  0
   11.0302   10.0190    0.0000 C   0  0
   10.3089    9.6059    0.0000 C   0  0
    9.5877   10.0190    0.0000 C   0  0
    8.8665    9.6059    0.0000 C   0  0
    8.1453   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010605

> <Synonyms>
LMGL03010605

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010605

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23337

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8531    7.3737    0.0000 C   0  0
   19.1358    6.9607    0.0000 C   0  0  1  0  0  0
   18.4187    7.3737    0.0000 C   0  0
   17.7014    6.9607    0.0000 O   0  0
   16.9843    7.3737    0.0000 C   0  0
   16.9843    8.2026    0.0000 O   0  0
   18.7213    6.2436    0.0000 O   0  0
   18.0041    5.8291    0.0000 C   0  0
   18.0041    5.0000    0.0000 O   0  0
   17.2871    6.2436    0.0000 C   0  0
   16.2672    6.9607    0.0000 C   0  0
   19.8531    8.2019    0.0000 O   0  0
   20.4387    8.7875    0.0000 C   0  0
   20.4387    9.6157    0.0000 C   0  0
   21.1559    8.3734    0.0000 O   0  0
   16.5644    5.8291    0.0000 C   0  0
   15.8416    6.2436    0.0000 C   0  0
   15.1189    5.8291    0.0000 C   0  0
   14.3961    6.2436    0.0000 C   0  0
   13.6733    5.8291    0.0000 C   0  0
   12.9505    6.2436    0.0000 C   0  0
   12.2278    5.8291    0.0000 C   0  0
   11.5050    6.2436    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0594    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   15.5445    7.3737    0.0000 C   0  0
   14.8217    6.9607    0.0000 C   0  0
   14.0989    7.3737    0.0000 C   0  0
   13.3762    6.9607    0.0000 C   0  0
   12.6534    7.3737    0.0000 C   0  0
   11.9306    6.9607    0.0000 C   0  0
   11.2078    7.3737    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    6.9607    0.0000 C   0  0
    9.0395    7.3737    0.0000 C   0  0
    8.3167    6.9607    0.0000 C   0  0
    7.5940    7.3737    0.0000 C   0  0
    6.8712    6.9607    0.0000 C   0  0
    6.1484    7.3737    0.0000 C   0  0
    5.4256    6.9607    0.0000 C   0  0
   19.7165   10.0298    0.0000 C   0  0
   18.9937    9.6158    0.0000 C   0  0
   18.2710   10.0298    0.0000 C   0  0
   17.5482    9.6158    0.0000 C   0  0
   16.8254   10.0298    0.0000 C   0  0
   16.1026    9.6158    0.0000 C   0  0
   15.3799    9.6158    0.0000 C   0  0
   14.6571   10.0298    0.0000 C   0  0
   13.9343    9.6158    0.0000 C   0  0
   13.2115    9.6158    0.0000 C   0  0
   12.4888   10.0298    0.0000 C   0  0
   11.7660    9.6158    0.0000 C   0  0
   11.0432    9.6158    0.0000 C   0  0
   10.3204   10.0298    0.0000 C   0  0
    9.5977    9.6158    0.0000 C   0  0
    8.8749   10.0298    0.0000 C   0  0
    8.1521    9.6158    0.0000 C   0  0
    7.4293   10.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010606

> <Synonyms>
LMGL03010606

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010606

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23338

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5513    7.3941    0.0000 C   0  0
   18.8278    6.9776    0.0000 C   0  0  1  0  0  0
   18.1046    7.3941    0.0000 C   0  0
   17.3811    6.9776    0.0000 O   0  0
   16.6579    7.3941    0.0000 C   0  0
   16.6579    8.2301    0.0000 O   0  0
   18.4097    6.2542    0.0000 O   0  0
   17.6864    5.8362    0.0000 C   0  0
   17.6864    5.0000    0.0000 O   0  0
   16.9632    6.2542    0.0000 C   0  0
   15.9345    6.9776    0.0000 C   0  0
   19.5513    8.2294    0.0000 O   0  0
   20.1418    8.8200    0.0000 C   0  0
   20.1418    9.6553    0.0000 C   0  0
   20.8653    8.4023    0.0000 O   0  0
   16.2343    5.8362    0.0000 C   0  0
   15.5054    6.2542    0.0000 C   0  0
   14.7764    5.8362    0.0000 C   0  0
   14.0474    6.2542    0.0000 C   0  0
   13.3184    5.8362    0.0000 C   0  0
   12.5895    6.2542    0.0000 C   0  0
   11.8605    5.8362    0.0000 C   0  0
   11.1315    5.8362    0.0000 C   0  0
   10.4025    6.2542    0.0000 C   0  0
    9.6735    5.8362    0.0000 C   0  0
    8.9446    5.8362    0.0000 C   0  0
    8.2156    6.2542    0.0000 C   0  0
    7.4866    5.8362    0.0000 C   0  0
    6.7576    5.8362    0.0000 C   0  0
    6.0287    6.2542    0.0000 C   0  0
    5.2997    5.8362    0.0000 C   0  0
   15.2057    7.3941    0.0000 C   0  0
   14.4767    6.9776    0.0000 C   0  0
   13.7477    7.3941    0.0000 C   0  0
   13.0187    6.9776    0.0000 C   0  0
   12.2898    7.3941    0.0000 C   0  0
   11.5608    6.9776    0.0000 C   0  0
   10.8318    7.3941    0.0000 C   0  0
   10.1028    7.3941    0.0000 C   0  0
    9.3739    6.9776    0.0000 C   0  0
    8.6449    7.3941    0.0000 C   0  0
    7.9159    7.3941    0.0000 C   0  0
    7.1869    6.9776    0.0000 C   0  0
    6.4580    7.3941    0.0000 C   0  0
    5.7290    6.9776    0.0000 C   0  0
    5.0000    7.3941    0.0000 C   0  0
   19.4135   10.0730    0.0000 C   0  0
   18.6845    9.6554    0.0000 C   0  0
   17.9555   10.0730    0.0000 C   0  0
   17.2266    9.6554    0.0000 C   0  0
   16.4976   10.0730    0.0000 C   0  0
   15.7686    9.6554    0.0000 C   0  0
   15.0396    9.6554    0.0000 C   0  0
   14.3106   10.0730    0.0000 C   0  0
   13.5817    9.6554    0.0000 C   0  0
   12.8527    9.6554    0.0000 C   0  0
   12.1237   10.0730    0.0000 C   0  0
   11.3947    9.6554    0.0000 C   0  0
   10.6658    9.6554    0.0000 C   0  0
    9.9368   10.0730    0.0000 C   0  0
    9.2078    9.6554    0.0000 C   0  0
    8.4788   10.0730    0.0000 C   0  0
    7.7499    9.6554    0.0000 C   0  0
    7.0209   10.0730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010607

> <Synonyms>
LMGL03010607

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010607

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23339

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1820    7.3787    0.0000 C   0  0
   19.4631    6.9648    0.0000 C   0  0  1  0  0  0
   18.7446    7.3787    0.0000 C   0  0
   18.0257    6.9648    0.0000 O   0  0
   17.3071    7.3787    0.0000 C   0  0
   17.3071    8.2093    0.0000 O   0  0
   19.0478    6.2462    0.0000 O   0  0
   18.3291    5.8308    0.0000 C   0  0
   18.3291    5.0000    0.0000 O   0  0
   17.6105    6.2462    0.0000 C   0  0
   16.5885    6.9648    0.0000 C   0  0
   20.1820    8.2086    0.0000 O   0  0
   20.7687    8.7955    0.0000 C   0  0
   20.7687    9.6254    0.0000 C   0  0
   21.4875    8.3804    0.0000 O   0  0
   16.8864    5.8308    0.0000 C   0  0
   16.1621    6.2462    0.0000 C   0  0
   15.4378    5.8308    0.0000 C   0  0
   14.7135    6.2462    0.0000 C   0  0
   13.9892    5.8308    0.0000 C   0  0
   13.2649    6.2462    0.0000 C   0  0
   12.5406    5.8308    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0921    6.2462    0.0000 C   0  0
   10.3678    5.8308    0.0000 C   0  0
    9.6435    5.8308    0.0000 C   0  0
    8.9192    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    6.2462    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2462    0.0000 C   0  0
   15.8643    7.3787    0.0000 C   0  0
   15.1400    6.9648    0.0000 C   0  0
   14.4157    7.3787    0.0000 C   0  0
   13.6914    6.9648    0.0000 C   0  0
   12.9672    7.3787    0.0000 C   0  0
   12.2429    6.9648    0.0000 C   0  0
   11.5186    7.3787    0.0000 C   0  0
   10.7943    6.9648    0.0000 C   0  0
   10.0700    7.3787    0.0000 C   0  0
    9.3457    6.9648    0.0000 C   0  0
    8.6214    7.3787    0.0000 C   0  0
    7.8971    6.9648    0.0000 C   0  0
    7.1729    7.3787    0.0000 C   0  0
    6.4486    6.9648    0.0000 C   0  0
    5.7243    7.3787    0.0000 C   0  0
    5.0000    6.9648    0.0000 C   0  0
   20.0451   10.0403    0.0000 C   0  0
   19.3208    9.6255    0.0000 C   0  0
   18.5965   10.0403    0.0000 C   0  0
   17.8722    9.6255    0.0000 C   0  0
   17.1479   10.0403    0.0000 C   0  0
   16.4236    9.6255    0.0000 C   0  0
   15.6993    9.6255    0.0000 C   0  0
   14.9750   10.0403    0.0000 C   0  0
   14.2508    9.6255    0.0000 C   0  0
   13.5265    9.6255    0.0000 C   0  0
   12.8022   10.0403    0.0000 C   0  0
   12.0779    9.6255    0.0000 C   0  0
   11.3536    9.6255    0.0000 C   0  0
   10.6293   10.0403    0.0000 C   0  0
    9.9050    9.6255    0.0000 C   0  0
    9.1807   10.0403    0.0000 C   0  0
    8.4565    9.6255    0.0000 C   0  0
    7.7322   10.0403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010608

> <Synonyms>
LMGL03010608

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010608

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23340

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8533    7.3737    0.0000 C   0  0
   19.1359    6.9607    0.0000 C   0  0  1  0  0  0
   18.4189    7.3737    0.0000 C   0  0
   17.7015    6.9607    0.0000 O   0  0
   16.9844    7.3737    0.0000 C   0  0
   16.9844    8.2026    0.0000 O   0  0
   18.7214    6.2436    0.0000 O   0  0
   18.0043    5.8291    0.0000 C   0  0
   18.0043    5.0000    0.0000 O   0  0
   17.2872    6.2436    0.0000 C   0  0
   16.2673    6.9607    0.0000 C   0  0
   19.8533    8.2019    0.0000 O   0  0
   20.4388    8.7876    0.0000 C   0  0
   20.4388    9.6158    0.0000 C   0  0
   21.1561    8.3734    0.0000 O   0  0
   16.5645    5.8291    0.0000 C   0  0
   15.8417    6.2436    0.0000 C   0  0
   15.1190    5.8291    0.0000 C   0  0
   14.3962    6.2436    0.0000 C   0  0
   13.6734    5.8291    0.0000 C   0  0
   12.9506    6.2436    0.0000 C   0  0
   12.2278    5.8291    0.0000 C   0  0
   11.5050    6.2436    0.0000 C   0  0
   10.7823    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   15.5446    7.3737    0.0000 C   0  0
   14.8218    6.9607    0.0000 C   0  0
   14.0990    7.3737    0.0000 C   0  0
   13.3762    6.9607    0.0000 C   0  0
   12.6535    7.3737    0.0000 C   0  0
   11.9307    6.9607    0.0000 C   0  0
   11.2079    7.3737    0.0000 C   0  0
   10.4851    6.9607    0.0000 C   0  0
    9.7623    7.3737    0.0000 C   0  0
    9.0396    6.9607    0.0000 C   0  0
    8.3168    7.3737    0.0000 C   0  0
    7.5940    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
    6.1484    6.9607    0.0000 C   0  0
    5.4256    7.3737    0.0000 C   0  0
   19.7167   10.0299    0.0000 C   0  0
   18.9939    9.6159    0.0000 C   0  0
   18.2711   10.0299    0.0000 C   0  0
   17.5483   10.0299    0.0000 C   0  0
   16.8255    9.6159    0.0000 C   0  0
   16.1027   10.0299    0.0000 C   0  0
   15.3800   10.0299    0.0000 C   0  0
   14.6572    9.6159    0.0000 C   0  0
   13.9344   10.0299    0.0000 C   0  0
   13.2116   10.0299    0.0000 C   0  0
   12.4888    9.6159    0.0000 C   0  0
   11.7660   10.0299    0.0000 C   0  0
   11.0433   10.0299    0.0000 C   0  0
   10.3205    9.6159    0.0000 C   0  0
    9.5977   10.0299    0.0000 C   0  0
    8.8749    9.6159    0.0000 C   0  0
    8.1521   10.0299    0.0000 C   0  0
    7.4294    9.6159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010612

> <Synonyms>
LMGL03010612

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010612

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23341

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5514    7.3941    0.0000 C   0  0
   18.8279    6.9776    0.0000 C   0  0  1  0  0  0
   18.1047    7.3941    0.0000 C   0  0
   17.3812    6.9776    0.0000 O   0  0
   16.6580    7.3941    0.0000 C   0  0
   16.6580    8.2301    0.0000 O   0  0
   18.4098    6.2543    0.0000 O   0  0
   17.6865    5.8362    0.0000 C   0  0
   17.6865    5.0000    0.0000 O   0  0
   16.9633    6.2543    0.0000 C   0  0
   15.9346    6.9776    0.0000 C   0  0
   19.5514    8.2294    0.0000 O   0  0
   20.1420    8.8201    0.0000 C   0  0
   20.1420    9.6554    0.0000 C   0  0
   20.8654    8.4023    0.0000 O   0  0
   16.2344    5.8362    0.0000 C   0  0
   15.5055    6.2543    0.0000 C   0  0
   14.7765    5.8362    0.0000 C   0  0
   14.0475    6.2543    0.0000 C   0  0
   13.3185    5.8362    0.0000 C   0  0
   12.5895    6.2543    0.0000 C   0  0
   11.8605    5.8362    0.0000 C   0  0
   11.1316    5.8362    0.0000 C   0  0
   10.4026    6.2543    0.0000 C   0  0
    9.6736    5.8362    0.0000 C   0  0
    8.9446    5.8362    0.0000 C   0  0
    8.2156    6.2543    0.0000 C   0  0
    7.4866    5.8362    0.0000 C   0  0
    6.7577    5.8362    0.0000 C   0  0
    6.0287    6.2543    0.0000 C   0  0
    5.2997    5.8362    0.0000 C   0  0
   15.2058    7.3941    0.0000 C   0  0
   14.4768    6.9776    0.0000 C   0  0
   13.7478    7.3941    0.0000 C   0  0
   13.0188    6.9776    0.0000 C   0  0
   12.2898    7.3941    0.0000 C   0  0
   11.5608    6.9776    0.0000 C   0  0
   10.8319    7.3941    0.0000 C   0  0
   10.1029    7.3941    0.0000 C   0  0
    9.3739    6.9776    0.0000 C   0  0
    8.6449    7.3941    0.0000 C   0  0
    7.9159    6.9776    0.0000 C   0  0
    7.1870    7.3941    0.0000 C   0  0
    6.4580    6.9776    0.0000 C   0  0
    5.7290    7.3941    0.0000 C   0  0
    5.0000    6.9776    0.0000 C   0  0
   19.4136   10.0730    0.0000 C   0  0
   18.6846    9.6555    0.0000 C   0  0
   17.9557   10.0730    0.0000 C   0  0
   17.2267   10.0730    0.0000 C   0  0
   16.4977    9.6555    0.0000 C   0  0
   15.7687   10.0730    0.0000 C   0  0
   15.0397   10.0730    0.0000 C   0  0
   14.3107    9.6555    0.0000 C   0  0
   13.5818   10.0730    0.0000 C   0  0
   12.8528   10.0730    0.0000 C   0  0
   12.1238    9.6555    0.0000 C   0  0
   11.3948   10.0730    0.0000 C   0  0
   10.6658   10.0730    0.0000 C   0  0
    9.9368    9.6555    0.0000 C   0  0
    9.2079   10.0730    0.0000 C   0  0
    8.4789    9.6555    0.0000 C   0  0
    7.7499   10.0730    0.0000 C   0  0
    7.0209    9.6555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010613

> <Synonyms>
LMGL03010613

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010613

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23342

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5512    7.3941    0.0000 C   0  0
   18.8277    6.9775    0.0000 C   0  0  1  0  0  0
   18.1045    7.3941    0.0000 C   0  0
   17.3810    6.9775    0.0000 O   0  0
   16.6578    7.3941    0.0000 C   0  0
   16.6578    8.2301    0.0000 O   0  0
   18.4097    6.2542    0.0000 O   0  0
   17.6864    5.8362    0.0000 C   0  0
   17.6864    5.0000    0.0000 O   0  0
   16.9632    6.2542    0.0000 C   0  0
   15.9345    6.9775    0.0000 C   0  0
   19.5512    8.2293    0.0000 O   0  0
   20.1418    8.8200    0.0000 C   0  0
   20.1418    9.6553    0.0000 C   0  0
   20.8652    8.4023    0.0000 O   0  0
   16.2343    5.8362    0.0000 C   0  0
   15.5053    6.2542    0.0000 C   0  0
   14.7763    5.8362    0.0000 C   0  0
   14.0474    6.2542    0.0000 C   0  0
   13.3184    5.8362    0.0000 C   0  0
   12.5894    6.2542    0.0000 C   0  0
   11.8604    5.8362    0.0000 C   0  0
   11.1315    5.8362    0.0000 C   0  0
   10.4025    6.2542    0.0000 C   0  0
    9.6735    5.8362    0.0000 C   0  0
    8.9446    5.8362    0.0000 C   0  0
    8.2156    6.2542    0.0000 C   0  0
    7.4866    5.8362    0.0000 C   0  0
    6.7576    6.2542    0.0000 C   0  0
    6.0287    5.8362    0.0000 C   0  0
    5.2997    6.2542    0.0000 C   0  0
   15.2056    7.3941    0.0000 C   0  0
   14.4766    6.9775    0.0000 C   0  0
   13.7477    7.3941    0.0000 C   0  0
   13.0187    6.9775    0.0000 C   0  0
   12.2897    7.3941    0.0000 C   0  0
   11.5608    6.9775    0.0000 C   0  0
   10.8318    7.3941    0.0000 C   0  0
   10.1028    7.3941    0.0000 C   0  0
    9.3738    6.9775    0.0000 C   0  0
    8.6449    7.3941    0.0000 C   0  0
    7.9159    7.3941    0.0000 C   0  0
    7.1869    6.9775    0.0000 C   0  0
    6.4579    7.3941    0.0000 C   0  0
    5.7290    6.9775    0.0000 C   0  0
    5.0000    7.3941    0.0000 C   0  0
   19.4134   10.0729    0.0000 C   0  0
   18.6844    9.6554    0.0000 C   0  0
   17.9555   10.0729    0.0000 C   0  0
   17.2265   10.0729    0.0000 C   0  0
   16.4975    9.6554    0.0000 C   0  0
   15.7685   10.0729    0.0000 C   0  0
   15.0396   10.0729    0.0000 C   0  0
   14.3106    9.6554    0.0000 C   0  0
   13.5816   10.0729    0.0000 C   0  0
   12.8527   10.0729    0.0000 C   0  0
   12.1237    9.6554    0.0000 C   0  0
   11.3947   10.0729    0.0000 C   0  0
   10.6657   10.0729    0.0000 C   0  0
    9.9368    9.6554    0.0000 C   0  0
    9.2078   10.0729    0.0000 C   0  0
    8.4788    9.6554    0.0000 C   0  0
    7.7498   10.0729    0.0000 C   0  0
    7.0209    9.6554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010614

> <Synonyms>
LMGL03010614

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010614

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23343

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6079    7.3786    0.0000 C   0  0
   19.8891    6.9648    0.0000 C   0  0  1  0  0  0
   19.1706    7.3786    0.0000 C   0  0
   18.4517    6.9648    0.0000 O   0  0
   17.7332    7.3786    0.0000 C   0  0
   17.7332    8.2092    0.0000 O   0  0
   19.4737    6.2461    0.0000 O   0  0
   18.7551    5.8308    0.0000 C   0  0
   18.7551    5.0000    0.0000 O   0  0
   18.0366    6.2461    0.0000 C   0  0
   17.0146    6.9648    0.0000 C   0  0
   20.6079    8.2085    0.0000 O   0  0
   21.1947    8.7953    0.0000 C   0  0
   21.1947    9.6252    0.0000 C   0  0
   21.9134    8.3803    0.0000 O   0  0
   17.3124    5.8308    0.0000 C   0  0
   16.5882    6.2461    0.0000 C   0  0
   15.8639    5.8308    0.0000 C   0  0
   15.1396    6.2461    0.0000 C   0  0
   14.4154    5.8308    0.0000 C   0  0
   13.6911    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2426    6.2461    0.0000 C   0  0
   11.5183    5.8308    0.0000 C   0  0
   10.7941    6.2461    0.0000 C   0  0
   10.0698    5.8308    0.0000 C   0  0
    9.3456    6.2461    0.0000 C   0  0
    8.6213    5.8308    0.0000 C   0  0
    7.8970    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2461    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2461    0.0000 C   0  0
   16.2904    7.3786    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   14.8419    7.3786    0.0000 C   0  0
   14.1176    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6691    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    6.9648    0.0000 C   0  0
   10.4963    7.3786    0.0000 C   0  0
    9.7721    6.9648    0.0000 C   0  0
    9.0478    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8750    6.9648    0.0000 C   0  0
   20.4710   10.0401    0.0000 C   0  0
   19.7467    9.6253    0.0000 C   0  0
   19.0225   10.0401    0.0000 C   0  0
   18.2982   10.0401    0.0000 C   0  0
   17.5740    9.6253    0.0000 C   0  0
   16.8497   10.0401    0.0000 C   0  0
   16.1254   10.0401    0.0000 C   0  0
   15.4012    9.6253    0.0000 C   0  0
   14.6769   10.0401    0.0000 C   0  0
   13.9527   10.0401    0.0000 C   0  0
   13.2284    9.6253    0.0000 C   0  0
   12.5041   10.0401    0.0000 C   0  0
   11.7799   10.0401    0.0000 C   0  0
   11.0556    9.6253    0.0000 C   0  0
   10.3314   10.0401    0.0000 C   0  0
    9.6071   10.0401    0.0000 C   0  0
    8.8828    9.6253    0.0000 C   0  0
    8.1586   10.0401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010616

> <Synonyms>
LMGL03010616

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010616

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23344

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9175    7.3840    0.0000 C   0  0
   19.1970    6.9692    0.0000 C   0  0  1  0  0  0
   18.4769    7.3840    0.0000 C   0  0
   17.7564    6.9692    0.0000 O   0  0
   17.0362    7.3840    0.0000 C   0  0
   17.0362    8.2165    0.0000 O   0  0
   18.7807    6.2490    0.0000 O   0  0
   18.0605    5.8327    0.0000 C   0  0
   18.0605    5.0000    0.0000 O   0  0
   17.3403    6.2490    0.0000 C   0  0
   16.3160    6.9692    0.0000 C   0  0
   19.9175    8.2158    0.0000 O   0  0
   20.5056    8.8040    0.0000 C   0  0
   20.5056    9.6357    0.0000 C   0  0
   21.2259    8.3880    0.0000 O   0  0
   16.6145    5.8327    0.0000 C   0  0
   15.8886    6.2490    0.0000 C   0  0
   15.1627    5.8327    0.0000 C   0  0
   14.4368    6.2490    0.0000 C   0  0
   13.7109    5.8327    0.0000 C   0  0
   12.9850    6.2490    0.0000 C   0  0
   12.2591    5.8327    0.0000 C   0  0
   11.5332    6.2490    0.0000 C   0  0
   10.8073    5.8327    0.0000 C   0  0
   10.0814    6.2490    0.0000 C   0  0
    9.3554    5.8327    0.0000 C   0  0
    8.6295    6.2490    0.0000 C   0  0
    7.9036    5.8327    0.0000 C   0  0
    7.1777    6.2490    0.0000 C   0  0
    6.4518    5.8327    0.0000 C   0  0
    5.7259    6.2490    0.0000 C   0  0
    5.0000    5.8327    0.0000 C   0  0
   15.5902    7.3840    0.0000 C   0  0
   14.8643    6.9692    0.0000 C   0  0
   14.1384    7.3840    0.0000 C   0  0
   13.4125    6.9692    0.0000 C   0  0
   12.6866    7.3840    0.0000 C   0  0
   11.9606    6.9692    0.0000 C   0  0
   11.2347    7.3840    0.0000 C   0  0
   10.5088    7.3840    0.0000 C   0  0
    9.7829    6.9692    0.0000 C   0  0
    9.0570    7.3840    0.0000 C   0  0
    8.3311    6.9692    0.0000 C   0  0
    7.6052    7.3840    0.0000 C   0  0
    6.8793    6.9692    0.0000 C   0  0
    6.1534    7.3840    0.0000 C   0  0
   19.7803   10.0516    0.0000 C   0  0
   19.0544    9.6358    0.0000 C   0  0
   18.3285   10.0516    0.0000 C   0  0
   17.6026   10.0516    0.0000 C   0  0
   16.8766    9.6358    0.0000 C   0  0
   16.1507   10.0516    0.0000 C   0  0
   15.4248   10.0516    0.0000 C   0  0
   14.6989    9.6358    0.0000 C   0  0
   13.9730   10.0516    0.0000 C   0  0
   13.2471   10.0516    0.0000 C   0  0
   12.5212    9.6358    0.0000 C   0  0
   11.7953   10.0516    0.0000 C   0  0
   11.0694   10.0516    0.0000 C   0  0
   10.3435    9.6358    0.0000 C   0  0
    9.6176   10.0516    0.0000 C   0  0
    8.8917   10.0516    0.0000 C   0  0
    8.1658    9.6358    0.0000 C   0  0
    7.4399   10.0516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010617

> <Synonyms>
LMGL03010617

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010617

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23345

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5516    7.3941    0.0000 C   0  0
   18.8280    6.9776    0.0000 C   0  0  1  0  0  0
   18.1048    7.3941    0.0000 C   0  0
   17.3813    6.9776    0.0000 O   0  0
   16.6581    7.3941    0.0000 C   0  0
   16.6581    8.2301    0.0000 O   0  0
   18.4100    6.2543    0.0000 O   0  0
   17.6867    5.8362    0.0000 C   0  0
   17.6867    5.0000    0.0000 O   0  0
   16.9634    6.2543    0.0000 C   0  0
   15.9348    6.9776    0.0000 C   0  0
   19.5516    8.2294    0.0000 O   0  0
   20.1421    8.8201    0.0000 C   0  0
   20.1421    9.6554    0.0000 C   0  0
   20.8656    8.4024    0.0000 O   0  0
   16.2345    5.8362    0.0000 C   0  0
   15.5056    6.2543    0.0000 C   0  0
   14.7766    5.8362    0.0000 C   0  0
   14.0476    6.2543    0.0000 C   0  0
   13.3186    5.8362    0.0000 C   0  0
   12.5896    6.2543    0.0000 C   0  0
   11.8606    5.8362    0.0000 C   0  0
   11.1316    5.8362    0.0000 C   0  0
   10.4026    6.2543    0.0000 C   0  0
    9.6736    5.8362    0.0000 C   0  0
    8.9446    5.8362    0.0000 C   0  0
    8.2157    6.2543    0.0000 C   0  0
    7.4867    5.8362    0.0000 C   0  0
    6.7577    5.8362    0.0000 C   0  0
    6.0287    6.2543    0.0000 C   0  0
    5.2997    5.8362    0.0000 C   0  0
   15.2059    7.3941    0.0000 C   0  0
   14.4769    6.9776    0.0000 C   0  0
   13.7479    7.3941    0.0000 C   0  0
   13.0189    6.9776    0.0000 C   0  0
   12.2899    7.3941    0.0000 C   0  0
   11.5609    6.9776    0.0000 C   0  0
   10.8319    7.3941    0.0000 C   0  0
   10.1029    6.9776    0.0000 C   0  0
    9.3739    7.3941    0.0000 C   0  0
    8.6450    6.9776    0.0000 C   0  0
    7.9160    7.3941    0.0000 C   0  0
    7.1870    6.9776    0.0000 C   0  0
    6.4580    7.3941    0.0000 C   0  0
    5.7290    6.9776    0.0000 C   0  0
    5.0000    7.3941    0.0000 C   0  0
   19.4138   10.0731    0.0000 C   0  0
   18.6848    9.6555    0.0000 C   0  0
   17.9558   10.0731    0.0000 C   0  0
   17.2268   10.0731    0.0000 C   0  0
   16.4978    9.6555    0.0000 C   0  0
   15.7688   10.0731    0.0000 C   0  0
   15.0398   10.0731    0.0000 C   0  0
   14.3108    9.6555    0.0000 C   0  0
   13.5818   10.0731    0.0000 C   0  0
   12.8528   10.0731    0.0000 C   0  0
   12.1239    9.6555    0.0000 C   0  0
   11.3949   10.0731    0.0000 C   0  0
   10.6659   10.0731    0.0000 C   0  0
    9.9369    9.6555    0.0000 C   0  0
    9.2079   10.0731    0.0000 C   0  0
    8.4789   10.0731    0.0000 C   0  0
    7.7499    9.6555    0.0000 C   0  0
    7.0209   10.0731    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010618

> <Synonyms>
LMGL03010618

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010618

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23346

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5513    7.3941    0.0000 C   0  0
   18.8278    6.9776    0.0000 C   0  0  1  0  0  0
   18.1046    7.3941    0.0000 C   0  0
   17.3811    6.9776    0.0000 O   0  0
   16.6579    7.3941    0.0000 C   0  0
   16.6579    8.2301    0.0000 O   0  0
   18.4098    6.2543    0.0000 O   0  0
   17.6865    5.8362    0.0000 C   0  0
   17.6865    5.0000    0.0000 O   0  0
   16.9633    6.2543    0.0000 C   0  0
   15.9346    6.9776    0.0000 C   0  0
   19.5513    8.2294    0.0000 O   0  0
   20.1419    8.8201    0.0000 C   0  0
   20.1419    9.6553    0.0000 C   0  0
   20.8653    8.4023    0.0000 O   0  0
   16.2344    5.8362    0.0000 C   0  0
   15.5054    6.2543    0.0000 C   0  0
   14.7764    5.8362    0.0000 C   0  0
   14.0474    6.2543    0.0000 C   0  0
   13.3185    5.8362    0.0000 C   0  0
   12.5895    6.2543    0.0000 C   0  0
   11.8605    5.8362    0.0000 C   0  0
   11.1315    5.8362    0.0000 C   0  0
   10.4025    6.2543    0.0000 C   0  0
    9.6736    5.8362    0.0000 C   0  0
    8.9446    5.8362    0.0000 C   0  0
    8.2156    6.2543    0.0000 C   0  0
    7.4866    5.8362    0.0000 C   0  0
    6.7577    6.2543    0.0000 C   0  0
    6.0287    5.8362    0.0000 C   0  0
    5.2997    6.2543    0.0000 C   0  0
   15.2057    7.3941    0.0000 C   0  0
   14.4767    6.9776    0.0000 C   0  0
   13.7478    7.3941    0.0000 C   0  0
   13.0188    6.9776    0.0000 C   0  0
   12.2898    7.3941    0.0000 C   0  0
   11.5608    6.9776    0.0000 C   0  0
   10.8318    7.3941    0.0000 C   0  0
   10.1029    7.3941    0.0000 C   0  0
    9.3739    6.9776    0.0000 C   0  0
    8.6449    7.3941    0.0000 C   0  0
    7.9159    6.9776    0.0000 C   0  0
    7.1869    7.3941    0.0000 C   0  0
    6.4580    6.9776    0.0000 C   0  0
    5.7290    7.3941    0.0000 C   0  0
    5.0000    6.9776    0.0000 C   0  0
   19.4135   10.0730    0.0000 C   0  0
   18.6846    9.6554    0.0000 C   0  0
   17.9556   10.0730    0.0000 C   0  0
   17.2266   10.0730    0.0000 C   0  0
   16.4976    9.6554    0.0000 C   0  0
   15.7687   10.0730    0.0000 C   0  0
   15.0397   10.0730    0.0000 C   0  0
   14.3107    9.6554    0.0000 C   0  0
   13.5817   10.0730    0.0000 C   0  0
   12.8527   10.0730    0.0000 C   0  0
   12.1238    9.6554    0.0000 C   0  0
   11.3948   10.0730    0.0000 C   0  0
   10.6658   10.0730    0.0000 C   0  0
    9.9368    9.6554    0.0000 C   0  0
    9.2078   10.0730    0.0000 C   0  0
    8.4789   10.0730    0.0000 C   0  0
    7.7499    9.6554    0.0000 C   0  0
    7.0209   10.0730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010619

> <Synonyms>
LMGL03010619

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010619

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23347

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5511    7.3941    0.0000 C   0  0
   18.8276    6.9775    0.0000 C   0  0  1  0  0  0
   18.1044    7.3941    0.0000 C   0  0
   17.3809    6.9775    0.0000 O   0  0
   16.6577    7.3941    0.0000 C   0  0
   16.6577    8.2300    0.0000 O   0  0
   18.4096    6.2542    0.0000 O   0  0
   17.6863    5.8362    0.0000 C   0  0
   17.6863    5.0000    0.0000 O   0  0
   16.9631    6.2542    0.0000 C   0  0
   15.9344    6.9775    0.0000 C   0  0
   19.5511    8.2293    0.0000 O   0  0
   20.1417    8.8200    0.0000 C   0  0
   20.1417    9.6553    0.0000 C   0  0
   20.8651    8.4023    0.0000 O   0  0
   16.2342    5.8362    0.0000 C   0  0
   15.5053    6.2542    0.0000 C   0  0
   14.7763    5.8362    0.0000 C   0  0
   14.0473    6.2542    0.0000 C   0  0
   13.3183    5.8362    0.0000 C   0  0
   12.5894    6.2542    0.0000 C   0  0
   11.8604    5.8362    0.0000 C   0  0
   11.1314    5.8362    0.0000 C   0  0
   10.4025    6.2542    0.0000 C   0  0
    9.6735    5.8362    0.0000 C   0  0
    8.9445    6.2542    0.0000 C   0  0
    8.2156    5.8362    0.0000 C   0  0
    7.4866    6.2542    0.0000 C   0  0
    6.7576    5.8362    0.0000 C   0  0
    6.0287    6.2542    0.0000 C   0  0
    5.2997    5.8362    0.0000 C   0  0
   15.2056    7.3941    0.0000 C   0  0
   14.4766    6.9775    0.0000 C   0  0
   13.7476    7.3941    0.0000 C   0  0
   13.0187    6.9775    0.0000 C   0  0
   12.2897    7.3941    0.0000 C   0  0
   11.5607    6.9775    0.0000 C   0  0
   10.8318    7.3941    0.0000 C   0  0
   10.1028    7.3941    0.0000 C   0  0
    9.3738    6.9775    0.0000 C   0  0
    8.6448    7.3941    0.0000 C   0  0
    7.9159    7.3941    0.0000 C   0  0
    7.1869    6.9775    0.0000 C   0  0
    6.4579    7.3941    0.0000 C   0  0
    5.7290    6.9775    0.0000 C   0  0
    5.0000    7.3941    0.0000 C   0  0
   19.4133   10.0729    0.0000 C   0  0
   18.6844    9.6554    0.0000 C   0  0
   17.9554   10.0729    0.0000 C   0  0
   17.2264   10.0729    0.0000 C   0  0
   16.4975    9.6554    0.0000 C   0  0
   15.7685   10.0729    0.0000 C   0  0
   15.0395   10.0729    0.0000 C   0  0
   14.3106    9.6554    0.0000 C   0  0
   13.5816   10.0729    0.0000 C   0  0
   12.8526   10.0729    0.0000 C   0  0
   12.1237    9.6554    0.0000 C   0  0
   11.3947   10.0729    0.0000 C   0  0
   10.6657   10.0729    0.0000 C   0  0
    9.9367    9.6554    0.0000 C   0  0
    9.2078   10.0729    0.0000 C   0  0
    8.4788   10.0729    0.0000 C   0  0
    7.7498    9.6554    0.0000 C   0  0
    7.0209   10.0729    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010620

> <Synonyms>
LMGL03010620

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010620

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23348

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1818    7.3787    0.0000 C   0  0
   19.4630    6.9648    0.0000 C   0  0  1  0  0  0
   18.7444    7.3787    0.0000 C   0  0
   18.0256    6.9648    0.0000 O   0  0
   17.3070    7.3787    0.0000 C   0  0
   17.3070    8.2093    0.0000 O   0  0
   19.0476    6.2462    0.0000 O   0  0
   18.3290    5.8308    0.0000 C   0  0
   18.3290    5.0000    0.0000 O   0  0
   17.6104    6.2462    0.0000 C   0  0
   16.5884    6.9648    0.0000 C   0  0
   20.1818    8.2086    0.0000 O   0  0
   20.7686    8.7954    0.0000 C   0  0
   20.7686    9.6253    0.0000 C   0  0
   21.4873    8.3804    0.0000 O   0  0
   16.8862    5.8308    0.0000 C   0  0
   16.1620    6.2462    0.0000 C   0  0
   15.4377    5.8308    0.0000 C   0  0
   14.7134    6.2462    0.0000 C   0  0
   13.9891    5.8308    0.0000 C   0  0
   13.2648    6.2462    0.0000 C   0  0
   12.5406    5.8308    0.0000 C   0  0
   11.8163    6.2462    0.0000 C   0  0
   11.0920    5.8308    0.0000 C   0  0
   10.3677    6.2462    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9192    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    6.2462    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2462    0.0000 C   0  0
   15.8642    7.3787    0.0000 C   0  0
   15.1399    6.9648    0.0000 C   0  0
   14.4156    7.3787    0.0000 C   0  0
   13.6914    6.9648    0.0000 C   0  0
   12.9671    7.3787    0.0000 C   0  0
   12.2428    6.9648    0.0000 C   0  0
   11.5185    7.3787    0.0000 C   0  0
   10.7942    6.9648    0.0000 C   0  0
   10.0700    7.3787    0.0000 C   0  0
    9.3457    6.9648    0.0000 C   0  0
    8.6214    7.3787    0.0000 C   0  0
    7.8971    6.9648    0.0000 C   0  0
    7.1728    7.3787    0.0000 C   0  0
    6.4486    6.9648    0.0000 C   0  0
    5.7243    7.3787    0.0000 C   0  0
    5.0000    6.9648    0.0000 C   0  0
   20.0449   10.0403    0.0000 C   0  0
   19.3206    9.6254    0.0000 C   0  0
   18.5964   10.0403    0.0000 C   0  0
   17.8721   10.0403    0.0000 C   0  0
   17.1478    9.6254    0.0000 C   0  0
   16.4235   10.0403    0.0000 C   0  0
   15.6992   10.0403    0.0000 C   0  0
   14.9750    9.6254    0.0000 C   0  0
   14.2507   10.0403    0.0000 C   0  0
   13.5264   10.0403    0.0000 C   0  0
   12.8021    9.6254    0.0000 C   0  0
   12.0778   10.0403    0.0000 C   0  0
   11.3535   10.0403    0.0000 C   0  0
   10.6293    9.6254    0.0000 C   0  0
    9.9050   10.0403    0.0000 C   0  0
    9.1807   10.0403    0.0000 C   0  0
    8.4564    9.6254    0.0000 C   0  0
    7.7321   10.0403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010621

> <Synonyms>
LMGL03010621

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010621

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23349

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7321    7.3544    0.0000 C   0  0
   19.0206    6.9447    0.0000 C   0  0  1  0  0  0
   18.3094    7.3544    0.0000 C   0  0
   17.5979    6.9447    0.0000 O   0  0
   16.8866    7.3544    0.0000 C   0  0
   16.8866    8.1765    0.0000 O   0  0
   18.6095    6.2334    0.0000 O   0  0
   17.8981    5.8223    0.0000 C   0  0
   17.8981    5.0000    0.0000 O   0  0
   17.1869    6.2334    0.0000 C   0  0
   16.1753    6.9447    0.0000 C   0  0
   19.7321    8.1758    0.0000 O   0  0
   20.3129    8.7567    0.0000 C   0  0
   20.3129    9.5781    0.0000 C   0  0
   21.0243    8.3459    0.0000 O   0  0
   16.4702    5.8223    0.0000 C   0  0
   15.7533    6.2334    0.0000 C   0  0
   15.0364    5.8223    0.0000 C   0  0
   14.3195    6.2334    0.0000 C   0  0
   13.6026    5.8223    0.0000 C   0  0
   12.8857    6.2334    0.0000 C   0  0
   12.1688    5.8223    0.0000 C   0  0
   11.4520    6.2334    0.0000 C   0  0
   10.7351    5.8223    0.0000 C   0  0
   10.0182    6.2334    0.0000 C   0  0
    9.3013    5.8223    0.0000 C   0  0
    8.5844    6.2334    0.0000 C   0  0
    7.8675    5.8223    0.0000 C   0  0
    7.1507    6.2334    0.0000 C   0  0
    6.4338    5.8223    0.0000 C   0  0
    5.7169    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   15.4586    7.3544    0.0000 C   0  0
   14.7417    6.9447    0.0000 C   0  0
   14.0248    7.3544    0.0000 C   0  0
   13.3079    6.9447    0.0000 C   0  0
   12.5910    7.3544    0.0000 C   0  0
   11.8741    6.9447    0.0000 C   0  0
   11.1572    7.3544    0.0000 C   0  0
   10.4404    6.9447    0.0000 C   0  0
    9.7235    7.3544    0.0000 C   0  0
    9.0066    6.9447    0.0000 C   0  0
    8.2897    7.3544    0.0000 C   0  0
    7.5728    6.9447    0.0000 C   0  0
    6.8559    7.3544    0.0000 C   0  0
    6.1391    6.9447    0.0000 C   0  0
   19.5966    9.9888    0.0000 C   0  0
   18.8797    9.5782    0.0000 C   0  0
   18.1628    9.9888    0.0000 C   0  0
   17.4459    9.5782    0.0000 C   0  0
   16.7290    9.9888    0.0000 C   0  0
   16.0121    9.5782    0.0000 C   0  0
   15.2953    9.9888    0.0000 C   0  0
   14.5784    9.5782    0.0000 C   0  0
   13.8615    9.9888    0.0000 C   0  0
   13.1446    9.5782    0.0000 C   0  0
   12.4277    9.9888    0.0000 C   0  0
   11.7108    9.5782    0.0000 C   0  0
   10.9940    9.9888    0.0000 C   0  0
   10.2771    9.5782    0.0000 C   0  0
    9.5602    9.9888    0.0000 C   0  0
    8.8433    9.5782    0.0000 C   0  0
    8.1264    9.9888    0.0000 C   0  0
    7.4095    9.5782    0.0000 C   0  0
    6.6926    9.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010622

> <Synonyms>
LMGL03010622

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010622

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23350

> <Molecular_Formula>
C59H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.86154

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.1326    7.3741    0.0000 C   0  0
   18.4152    6.9610    0.0000 C   0  0  1  0  0  0
   17.6980    7.3741    0.0000 C   0  0
   16.9805    6.9610    0.0000 O   0  0
   16.2633    7.3741    0.0000 C   0  0
   16.2633    8.2031    0.0000 O   0  0
   18.0006    6.2438    0.0000 O   0  0
   17.2833    5.8292    0.0000 C   0  0
   17.2833    5.0000    0.0000 O   0  0
   16.5662    6.2438    0.0000 C   0  0
   15.5461    6.9610    0.0000 C   0  0
   19.1326    8.2024    0.0000 O   0  0
   19.7183    8.7882    0.0000 C   0  0
   19.7183    9.6165    0.0000 C   0  0
   20.4356    8.3739    0.0000 O   0  0
   15.8434    5.8292    0.0000 C   0  0
   15.1205    6.2438    0.0000 C   0  0
   14.3976    5.8292    0.0000 C   0  0
   13.6747    6.2438    0.0000 C   0  0
   12.9518    5.8292    0.0000 C   0  0
   12.2289    6.2438    0.0000 C   0  0
   11.5060    5.8292    0.0000 C   0  0
   10.7831    5.8292    0.0000 C   0  0
   10.0602    6.2438    0.0000 C   0  0
    9.3373    5.8292    0.0000 C   0  0
    8.6145    5.8292    0.0000 C   0  0
    7.8916    6.2438    0.0000 C   0  0
    7.1687    5.8292    0.0000 C   0  0
    6.4458    5.8292    0.0000 C   0  0
    5.7229    6.2438    0.0000 C   0  0
    5.0000    5.8292    0.0000 C   0  0
   14.8233    7.3741    0.0000 C   0  0
   14.1004    6.9610    0.0000 C   0  0
   13.3775    7.3741    0.0000 C   0  0
   12.6546    6.9610    0.0000 C   0  0
   11.9317    7.3741    0.0000 C   0  0
   11.2088    6.9610    0.0000 C   0  0
   10.4859    7.3741    0.0000 C   0  0
    9.7631    7.3741    0.0000 C   0  0
    9.0402    6.9610    0.0000 C   0  0
    8.3173    7.3741    0.0000 C   0  0
    7.5944    6.9610    0.0000 C   0  0
    6.8715    7.3741    0.0000 C   0  0
    6.1486    6.9610    0.0000 C   0  0
    5.4257    7.3741    0.0000 C   0  0
   18.9960   10.0306    0.0000 C   0  0
   18.2731    9.6166    0.0000 C   0  0
   17.5502   10.0306    0.0000 C   0  0
   16.8273    9.6166    0.0000 C   0  0
   16.1044   10.0306    0.0000 C   0  0
   15.3815    9.6166    0.0000 C   0  0
   14.6586   10.0306    0.0000 C   0  0
   13.9357    9.6166    0.0000 C   0  0
   13.2128   10.0306    0.0000 C   0  0
   12.4900    9.6166    0.0000 C   0  0
   11.7671   10.0306    0.0000 C   0  0
   11.0442    9.6166    0.0000 C   0  0
   10.3213   10.0306    0.0000 C   0  0
    9.5984    9.6166    0.0000 C   0  0
    8.8755   10.0306    0.0000 C   0  0
    8.1526    9.6166    0.0000 C   0  0
    7.4297   10.0306    0.0000 C   0  0
    6.7068    9.6166    0.0000 C   0  0
    5.9839   10.0306    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010623

> <Synonyms>
LMGL03010623

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010623

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23351

> <Molecular_Formula>
C58H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3688    7.3641    0.0000 C   0  0
   18.6544    6.9528    0.0000 C   0  0  1  0  0  0
   17.9402    7.3641    0.0000 C   0  0
   17.2258    6.9528    0.0000 O   0  0
   16.5117    7.3641    0.0000 C   0  0
   16.5117    8.1896    0.0000 O   0  0
   18.2416    6.2385    0.0000 O   0  0
   17.5273    5.8257    0.0000 C   0  0
   17.5273    5.0000    0.0000 O   0  0
   16.8132    6.2385    0.0000 C   0  0
   15.7974    6.9528    0.0000 C   0  0
   19.3688    8.1889    0.0000 O   0  0
   19.9520    8.7721    0.0000 C   0  0
   19.9520    9.5969    0.0000 C   0  0
   20.6663    8.3596    0.0000 O   0  0
   16.0935    5.8257    0.0000 C   0  0
   15.3736    6.2385    0.0000 C   0  0
   14.6538    5.8257    0.0000 C   0  0
   13.9340    6.2385    0.0000 C   0  0
   13.2141    5.8257    0.0000 C   0  0
   12.4943    6.2385    0.0000 C   0  0
   11.7744    5.8257    0.0000 C   0  0
   11.0546    5.8257    0.0000 C   0  0
   10.3348    6.2385    0.0000 C   0  0
    9.6149    5.8257    0.0000 C   0  0
    8.8951    5.8257    0.0000 C   0  0
    8.1753    6.2385    0.0000 C   0  0
    7.4554    5.8257    0.0000 C   0  0
    6.7356    6.2385    0.0000 C   0  0
    6.0158    5.8257    0.0000 C   0  0
    5.2959    6.2385    0.0000 C   0  0
   15.0777    7.3641    0.0000 C   0  0
   14.3579    6.9528    0.0000 C   0  0
   13.6380    7.3641    0.0000 C   0  0
   12.9182    6.9528    0.0000 C   0  0
   12.1983    7.3641    0.0000 C   0  0
   11.4785    6.9528    0.0000 C   0  0
   10.7587    7.3641    0.0000 C   0  0
   10.0388    6.9528    0.0000 C   0  0
    9.3190    7.3641    0.0000 C   0  0
    8.5992    6.9528    0.0000 C   0  0
    7.8793    7.3641    0.0000 C   0  0
    7.1595    6.9528    0.0000 C   0  0
    6.4397    7.3641    0.0000 C   0  0
    5.7198    6.9528    0.0000 C   0  0
    5.0000    7.3641    0.0000 C   0  0
   19.2327   10.0094    0.0000 C   0  0
   18.5129    9.5970    0.0000 C   0  0
   17.7931   10.0094    0.0000 C   0  0
   17.0732    9.5970    0.0000 C   0  0
   16.3534   10.0094    0.0000 C   0  0
   15.6336    9.5970    0.0000 C   0  0
   14.9137   10.0094    0.0000 C   0  0
   14.1939    9.5970    0.0000 C   0  0
   13.4741   10.0094    0.0000 C   0  0
   12.7542    9.5970    0.0000 C   0  0
   12.0344   10.0094    0.0000 C   0  0
   11.3146    9.5970    0.0000 C   0  0
   10.5947   10.0094    0.0000 C   0  0
    9.8749    9.5970    0.0000 C   0  0
    9.1550   10.0094    0.0000 C   0  0
    8.4352    9.5970    0.0000 C   0  0
    7.7154   10.0094    0.0000 C   0  0
    6.9955    9.5970    0.0000 C   0  0
    6.2757   10.0094    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010624

> <Synonyms>
LMGL03010624

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010624

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23352

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3686    7.3640    0.0000 C   0  0
   18.6542    6.9527    0.0000 C   0  0  1  0  0  0
   17.9401    7.3640    0.0000 C   0  0
   17.2256    6.9527    0.0000 O   0  0
   16.5115    7.3640    0.0000 C   0  0
   16.5115    8.1895    0.0000 O   0  0
   18.2414    6.2385    0.0000 O   0  0
   17.5272    5.8257    0.0000 C   0  0
   17.5272    5.0000    0.0000 O   0  0
   16.8130    6.2385    0.0000 C   0  0
   15.7973    6.9527    0.0000 C   0  0
   19.3686    8.1888    0.0000 O   0  0
   19.9518    8.7721    0.0000 C   0  0
   19.9518    9.5969    0.0000 C   0  0
   20.6661    8.3596    0.0000 O   0  0
   16.0933    5.8257    0.0000 C   0  0
   15.3735    6.2385    0.0000 C   0  0
   14.6537    5.8257    0.0000 C   0  0
   13.9338    6.2385    0.0000 C   0  0
   13.2140    5.8257    0.0000 C   0  0
   12.4942    6.2385    0.0000 C   0  0
   11.7744    5.8257    0.0000 C   0  0
   11.0545    5.8257    0.0000 C   0  0
   10.3347    6.2385    0.0000 C   0  0
    9.6149    5.8257    0.0000 C   0  0
    8.8951    6.2385    0.0000 C   0  0
    8.1752    5.8257    0.0000 C   0  0
    7.4554    6.2385    0.0000 C   0  0
    6.7356    5.8257    0.0000 C   0  0
    6.0158    6.2385    0.0000 C   0  0
    5.2959    5.8257    0.0000 C   0  0
   15.0775    7.3640    0.0000 C   0  0
   14.3577    6.9527    0.0000 C   0  0
   13.6379    7.3640    0.0000 C   0  0
   12.9181    6.9527    0.0000 C   0  0
   12.1982    7.3640    0.0000 C   0  0
   11.4784    6.9527    0.0000 C   0  0
   10.7586    7.3640    0.0000 C   0  0
   10.0388    7.3640    0.0000 C   0  0
    9.3189    6.9527    0.0000 C   0  0
    8.5991    7.3640    0.0000 C   0  0
    7.8793    6.9527    0.0000 C   0  0
    7.1595    7.3640    0.0000 C   0  0
    6.4397    6.9527    0.0000 C   0  0
    5.7198    7.3640    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
   19.2325   10.0093    0.0000 C   0  0
   18.5127    9.5970    0.0000 C   0  0
   17.7929   10.0093    0.0000 C   0  0
   17.0731    9.5970    0.0000 C   0  0
   16.3532   10.0093    0.0000 C   0  0
   15.6334    9.5970    0.0000 C   0  0
   14.9136   10.0093    0.0000 C   0  0
   14.1938    9.5970    0.0000 C   0  0
   13.4739   10.0093    0.0000 C   0  0
   12.7541    9.5970    0.0000 C   0  0
   12.0343   10.0093    0.0000 C   0  0
   11.3145    9.5970    0.0000 C   0  0
   10.5946   10.0093    0.0000 C   0  0
    9.8748    9.5970    0.0000 C   0  0
    9.1550   10.0093    0.0000 C   0  0
    8.4352    9.5970    0.0000 C   0  0
    7.7153   10.0093    0.0000 C   0  0
    6.9955    9.5970    0.0000 C   0  0
    6.2757   10.0093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010625

> <Synonyms>
LMGL03010625

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010625

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23353

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3684    7.3640    0.0000 C   0  0
   18.6540    6.9527    0.0000 C   0  0  1  0  0  0
   17.9399    7.3640    0.0000 C   0  0
   17.2255    6.9527    0.0000 O   0  0
   16.5113    7.3640    0.0000 C   0  0
   16.5113    8.1895    0.0000 O   0  0
   18.2412    6.2385    0.0000 O   0  0
   17.5270    5.8257    0.0000 C   0  0
   17.5270    5.0000    0.0000 O   0  0
   16.8129    6.2385    0.0000 C   0  0
   15.7971    6.9527    0.0000 C   0  0
   19.3684    8.1888    0.0000 O   0  0
   19.9516    8.7720    0.0000 C   0  0
   19.9516    9.5968    0.0000 C   0  0
   20.6659    8.3595    0.0000 O   0  0
   16.0931    5.8257    0.0000 C   0  0
   15.3733    6.2385    0.0000 C   0  0
   14.6535    5.8257    0.0000 C   0  0
   13.9337    6.2385    0.0000 C   0  0
   13.2139    5.8257    0.0000 C   0  0
   12.4941    6.2385    0.0000 C   0  0
   11.7743    5.8257    0.0000 C   0  0
   11.0544    6.2385    0.0000 C   0  0
   10.3346    5.8257    0.0000 C   0  0
    9.6148    6.2385    0.0000 C   0  0
    8.8950    5.8257    0.0000 C   0  0
    8.1752    6.2385    0.0000 C   0  0
    7.4554    5.8257    0.0000 C   0  0
    6.7356    6.2385    0.0000 C   0  0
    6.0157    5.8257    0.0000 C   0  0
    5.2959    6.2385    0.0000 C   0  0
   15.0774    7.3640    0.0000 C   0  0
   14.3576    6.9527    0.0000 C   0  0
   13.6378    7.3640    0.0000 C   0  0
   12.9180    6.9527    0.0000 C   0  0
   12.1981    7.3640    0.0000 C   0  0
   11.4783    6.9527    0.0000 C   0  0
   10.7585    7.3640    0.0000 C   0  0
   10.0387    7.3640    0.0000 C   0  0
    9.3189    6.9527    0.0000 C   0  0
    8.5991    7.3640    0.0000 C   0  0
    7.8793    7.3640    0.0000 C   0  0
    7.1594    6.9527    0.0000 C   0  0
    6.4396    7.3640    0.0000 C   0  0
    5.7198    6.9527    0.0000 C   0  0
    5.0000    7.3640    0.0000 C   0  0
   19.2323   10.0092    0.0000 C   0  0
   18.5125    9.5969    0.0000 C   0  0
   17.7927   10.0092    0.0000 C   0  0
   17.0729    9.5969    0.0000 C   0  0
   16.3531   10.0092    0.0000 C   0  0
   15.6333    9.5969    0.0000 C   0  0
   14.9135   10.0092    0.0000 C   0  0
   14.1936    9.5969    0.0000 C   0  0
   13.4738   10.0092    0.0000 C   0  0
   12.7540    9.5969    0.0000 C   0  0
   12.0342   10.0092    0.0000 C   0  0
   11.3144    9.5969    0.0000 C   0  0
   10.5946   10.0092    0.0000 C   0  0
    9.8747    9.5969    0.0000 C   0  0
    9.1549   10.0092    0.0000 C   0  0
    8.4351    9.5969    0.0000 C   0  0
    7.7153   10.0092    0.0000 C   0  0
    6.9955    9.5969    0.0000 C   0  0
    6.2757   10.0092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010626

> <Synonyms>
LMGL03010626

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010626

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23354

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1017    7.3689    0.0000 C   0  0
   18.3858    6.9567    0.0000 C   0  0  1  0  0  0
   17.6702    7.3689    0.0000 C   0  0
   16.9543    6.9567    0.0000 O   0  0
   16.2387    7.3689    0.0000 C   0  0
   16.2387    8.1961    0.0000 O   0  0
   17.9721    6.2410    0.0000 O   0  0
   17.2564    5.8274    0.0000 C   0  0
   17.2564    5.0000    0.0000 O   0  0
   16.5408    6.2410    0.0000 C   0  0
   15.5230    6.9567    0.0000 C   0  0
   19.1017    8.1954    0.0000 O   0  0
   19.6860    8.7799    0.0000 C   0  0
   19.6860    9.6063    0.0000 C   0  0
   20.4018    8.3665    0.0000 O   0  0
   15.8196    5.8274    0.0000 C   0  0
   15.0983    6.2410    0.0000 C   0  0
   14.3770    5.8274    0.0000 C   0  0
   13.6557    6.2410    0.0000 C   0  0
   12.9344    5.8274    0.0000 C   0  0
   12.2131    6.2410    0.0000 C   0  0
   11.4918    5.8274    0.0000 C   0  0
   10.7705    5.8274    0.0000 C   0  0
   10.0492    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    5.8274    0.0000 C   0  0
    7.8852    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   14.8018    7.3689    0.0000 C   0  0
   14.0805    6.9567    0.0000 C   0  0
   13.3591    7.3689    0.0000 C   0  0
   12.6378    6.9567    0.0000 C   0  0
   11.9165    7.3689    0.0000 C   0  0
   11.1952    6.9567    0.0000 C   0  0
   10.4739    7.3689    0.0000 C   0  0
    9.7526    6.9567    0.0000 C   0  0
    9.0313    7.3689    0.0000 C   0  0
    8.3100    6.9567    0.0000 C   0  0
    7.5887    7.3689    0.0000 C   0  0
    6.8674    6.9567    0.0000 C   0  0
    6.1461    7.3689    0.0000 C   0  0
    5.4248    6.9567    0.0000 C   0  0
   18.9653   10.0196    0.0000 C   0  0
   18.2440    9.6064    0.0000 C   0  0
   17.5227   10.0196    0.0000 C   0  0
   16.8014    9.6064    0.0000 C   0  0
   16.0801   10.0196    0.0000 C   0  0
   15.3588    9.6064    0.0000 C   0  0
   14.6375   10.0196    0.0000 C   0  0
   13.9162    9.6064    0.0000 C   0  0
   13.1949   10.0196    0.0000 C   0  0
   12.4735    9.6064    0.0000 C   0  0
   11.7522   10.0196    0.0000 C   0  0
   11.0309    9.6064    0.0000 C   0  0
   10.3096   10.0196    0.0000 C   0  0
    9.5883    9.6064    0.0000 C   0  0
    8.8670   10.0196    0.0000 C   0  0
    8.1457    9.6064    0.0000 C   0  0
    7.4244   10.0196    0.0000 C   0  0
    6.7031    9.6064    0.0000 C   0  0
    5.9818   10.0196    0.0000 C   0  0
    5.2605    9.6064    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010627

> <Synonyms>
LMGL03010627

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010627

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23355

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1015    7.3689    0.0000 C   0  0
   18.3856    6.9567    0.0000 C   0  0  1  0  0  0
   17.6700    7.3689    0.0000 C   0  0
   16.9541    6.9567    0.0000 O   0  0
   16.2385    7.3689    0.0000 C   0  0
   16.2385    8.1960    0.0000 O   0  0
   17.9719    6.2410    0.0000 O   0  0
   17.2562    5.8274    0.0000 C   0  0
   17.2562    5.0000    0.0000 O   0  0
   16.5407    6.2410    0.0000 C   0  0
   15.5228    6.9567    0.0000 C   0  0
   19.1015    8.1953    0.0000 O   0  0
   19.6858    8.7798    0.0000 C   0  0
   19.6858    9.6063    0.0000 C   0  0
   20.4016    8.3665    0.0000 O   0  0
   15.8195    5.8274    0.0000 C   0  0
   15.0982    6.2410    0.0000 C   0  0
   14.3769    5.8274    0.0000 C   0  0
   13.6556    6.2410    0.0000 C   0  0
   12.9343    5.8274    0.0000 C   0  0
   12.2130    6.2410    0.0000 C   0  0
   11.4917    5.8274    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    5.8274    0.0000 C   0  0
    7.8852    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   14.8016    7.3689    0.0000 C   0  0
   14.0803    6.9567    0.0000 C   0  0
   13.3590    7.3689    0.0000 C   0  0
   12.6377    6.9567    0.0000 C   0  0
   11.9164    7.3689    0.0000 C   0  0
   11.1951    6.9567    0.0000 C   0  0
   10.4738    7.3689    0.0000 C   0  0
    9.7525    7.3689    0.0000 C   0  0
    9.0312    6.9567    0.0000 C   0  0
    8.3100    7.3689    0.0000 C   0  0
    7.5887    6.9567    0.0000 C   0  0
    6.8674    7.3689    0.0000 C   0  0
    6.1461    6.9567    0.0000 C   0  0
    5.4248    7.3689    0.0000 C   0  0
   18.9651   10.0195    0.0000 C   0  0
   18.2438    9.6064    0.0000 C   0  0
   17.5225   10.0195    0.0000 C   0  0
   16.8012    9.6064    0.0000 C   0  0
   16.0799   10.0195    0.0000 C   0  0
   15.3586    9.6064    0.0000 C   0  0
   14.6373   10.0195    0.0000 C   0  0
   13.9160    9.6064    0.0000 C   0  0
   13.1947   10.0195    0.0000 C   0  0
   12.4734    9.6064    0.0000 C   0  0
   11.7521   10.0195    0.0000 C   0  0
   11.0308    9.6064    0.0000 C   0  0
   10.3095   10.0195    0.0000 C   0  0
    9.5883    9.6064    0.0000 C   0  0
    8.8670   10.0195    0.0000 C   0  0
    8.1457    9.6064    0.0000 C   0  0
    7.4244   10.0195    0.0000 C   0  0
    6.7031    9.6064    0.0000 C   0  0
    5.9818   10.0195    0.0000 C   0  0
    5.2605    9.6064    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010628

> <Synonyms>
LMGL03010628

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010628

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23356

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3386    7.3591    0.0000 C   0  0
   18.6257    6.9487    0.0000 C   0  0  1  0  0  0
   17.9131    7.3591    0.0000 C   0  0
   17.2001    6.9487    0.0000 O   0  0
   16.4875    7.3591    0.0000 C   0  0
   16.4875    8.1829    0.0000 O   0  0
   18.2138    6.2359    0.0000 O   0  0
   17.5010    5.8240    0.0000 C   0  0
   17.5010    5.0000    0.0000 O   0  0
   16.7884    6.2359    0.0000 C   0  0
   15.7748    6.9487    0.0000 C   0  0
   19.3386    8.1822    0.0000 O   0  0
   19.9206    8.7642    0.0000 C   0  0
   19.9206    9.5873    0.0000 C   0  0
   20.6334    8.3526    0.0000 O   0  0
   16.0702    5.8240    0.0000 C   0  0
   15.3518    6.2359    0.0000 C   0  0
   14.6335    5.8240    0.0000 C   0  0
   13.9152    6.2359    0.0000 C   0  0
   13.1969    5.8240    0.0000 C   0  0
   12.4786    6.2359    0.0000 C   0  0
   11.7602    5.8240    0.0000 C   0  0
   11.0419    5.8240    0.0000 C   0  0
   10.3236    6.2359    0.0000 C   0  0
    9.6053    5.8240    0.0000 C   0  0
    8.8869    6.2359    0.0000 C   0  0
    8.1686    5.8240    0.0000 C   0  0
    7.4503    6.2359    0.0000 C   0  0
    6.7320    5.8240    0.0000 C   0  0
    6.0136    6.2359    0.0000 C   0  0
    5.2953    5.8240    0.0000 C   0  0
   15.0565    7.3591    0.0000 C   0  0
   14.3382    6.9487    0.0000 C   0  0
   13.6199    7.3591    0.0000 C   0  0
   12.9016    6.9487    0.0000 C   0  0
   12.1832    7.3591    0.0000 C   0  0
   11.4649    6.9487    0.0000 C   0  0
   10.7466    7.3591    0.0000 C   0  0
   10.0283    6.9487    0.0000 C   0  0
    9.3099    7.3591    0.0000 C   0  0
    8.5916    6.9487    0.0000 C   0  0
    7.8733    7.3591    0.0000 C   0  0
    7.1550    6.9487    0.0000 C   0  0
    6.4366    7.3591    0.0000 C   0  0
    5.7183    6.9487    0.0000 C   0  0
    5.0000    7.3591    0.0000 C   0  0
   19.2029    9.9988    0.0000 C   0  0
   18.4845    9.5874    0.0000 C   0  0
   17.7662    9.9988    0.0000 C   0  0
   17.0479    9.5874    0.0000 C   0  0
   16.3296    9.9988    0.0000 C   0  0
   15.6112    9.5874    0.0000 C   0  0
   14.8929    9.9988    0.0000 C   0  0
   14.1746    9.5874    0.0000 C   0  0
   13.4563    9.9988    0.0000 C   0  0
   12.7379    9.5874    0.0000 C   0  0
   12.0196    9.9988    0.0000 C   0  0
   11.3013    9.5874    0.0000 C   0  0
   10.5830    9.9988    0.0000 C   0  0
    9.8647    9.5874    0.0000 C   0  0
    9.1463    9.9988    0.0000 C   0  0
    8.4280    9.5874    0.0000 C   0  0
    7.7097    9.9988    0.0000 C   0  0
    6.9914    9.5874    0.0000 C   0  0
    6.2730    9.9988    0.0000 C   0  0
    5.5547    9.5874    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010629

> <Synonyms>
LMGL03010629

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010629

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23357

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3385    7.3591    0.0000 C   0  0
   18.6255    6.9486    0.0000 C   0  0  1  0  0  0
   17.9129    7.3591    0.0000 C   0  0
   17.2000    6.9486    0.0000 O   0  0
   16.4873    7.3591    0.0000 C   0  0
   16.4873    8.1828    0.0000 O   0  0
   18.2136    6.2359    0.0000 O   0  0
   17.5009    5.8240    0.0000 C   0  0
   17.5009    5.0000    0.0000 O   0  0
   16.7882    6.2359    0.0000 C   0  0
   15.7746    6.9486    0.0000 C   0  0
   19.3385    8.1821    0.0000 O   0  0
   19.9204    8.7642    0.0000 C   0  0
   19.9204    9.5872    0.0000 C   0  0
   20.6332    8.3525    0.0000 O   0  0
   16.0700    5.8240    0.0000 C   0  0
   15.3517    6.2359    0.0000 C   0  0
   14.6334    5.8240    0.0000 C   0  0
   13.9151    6.2359    0.0000 C   0  0
   13.1968    5.8240    0.0000 C   0  0
   12.4784    6.2359    0.0000 C   0  0
   11.7601    5.8240    0.0000 C   0  0
   11.0418    6.2359    0.0000 C   0  0
   10.3235    5.8240    0.0000 C   0  0
    9.6052    6.2359    0.0000 C   0  0
    8.8869    5.8240    0.0000 C   0  0
    8.1686    6.2359    0.0000 C   0  0
    7.4503    5.8240    0.0000 C   0  0
    6.7319    6.2359    0.0000 C   0  0
    6.0136    5.8240    0.0000 C   0  0
    5.2953    6.2359    0.0000 C   0  0
   15.0564    7.3591    0.0000 C   0  0
   14.3381    6.9486    0.0000 C   0  0
   13.6198    7.3591    0.0000 C   0  0
   12.9015    6.9486    0.0000 C   0  0
   12.1831    7.3591    0.0000 C   0  0
   11.4648    6.9486    0.0000 C   0  0
   10.7465    7.3591    0.0000 C   0  0
   10.0282    7.3591    0.0000 C   0  0
    9.3099    6.9486    0.0000 C   0  0
    8.5916    7.3591    0.0000 C   0  0
    7.8733    6.9486    0.0000 C   0  0
    7.1549    7.3591    0.0000 C   0  0
    6.4366    6.9486    0.0000 C   0  0
    5.7183    7.3591    0.0000 C   0  0
    5.0000    6.9486    0.0000 C   0  0
   19.2027    9.9988    0.0000 C   0  0
   18.4844    9.5873    0.0000 C   0  0
   17.7660    9.9988    0.0000 C   0  0
   17.0477    9.5873    0.0000 C   0  0
   16.3294    9.9988    0.0000 C   0  0
   15.6111    9.5873    0.0000 C   0  0
   14.8928    9.9988    0.0000 C   0  0
   14.1745    9.5873    0.0000 C   0  0
   13.4562    9.9988    0.0000 C   0  0
   12.7378    9.5873    0.0000 C   0  0
   12.0195    9.9988    0.0000 C   0  0
   11.3012    9.5873    0.0000 C   0  0
   10.5829    9.9988    0.0000 C   0  0
    9.8646    9.5873    0.0000 C   0  0
    9.1463    9.9988    0.0000 C   0  0
    8.4280    9.5873    0.0000 C   0  0
    7.7096    9.9988    0.0000 C   0  0
    6.9913    9.5873    0.0000 C   0  0
    6.2730    9.9988    0.0000 C   0  0
    5.5547    9.5873    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010630

> <Synonyms>
LMGL03010630

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010630

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23358

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4276    7.3737    0.0000 C   0  0
   18.7103    6.9607    0.0000 C   0  0  1  0  0  0
   17.9932    7.3737    0.0000 C   0  0
   17.2759    6.9607    0.0000 O   0  0
   16.5588    7.3737    0.0000 C   0  0
   16.5588    8.2026    0.0000 O   0  0
   18.2958    6.2436    0.0000 O   0  0
   17.5786    5.8291    0.0000 C   0  0
   17.5786    5.0000    0.0000 O   0  0
   16.8616    6.2436    0.0000 C   0  0
   15.8416    6.9607    0.0000 C   0  0
   19.4276    8.2019    0.0000 O   0  0
   20.0132    8.7876    0.0000 C   0  0
   20.0132    9.6158    0.0000 C   0  0
   20.7305    8.3734    0.0000 O   0  0
   16.1389    5.8291    0.0000 C   0  0
   15.4161    6.2436    0.0000 C   0  0
   14.6933    5.8291    0.0000 C   0  0
   13.9705    6.2436    0.0000 C   0  0
   13.2478    5.8291    0.0000 C   0  0
   12.5250    6.2436    0.0000 C   0  0
   11.8022    5.8291    0.0000 C   0  0
   11.0794    5.8291    0.0000 C   0  0
   10.3566    6.2436    0.0000 C   0  0
    9.6338    5.8291    0.0000 C   0  0
    8.9111    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
   15.1190    7.3737    0.0000 C   0  0
   14.3962    6.9607    0.0000 C   0  0
   13.6734    7.3737    0.0000 C   0  0
   12.9506    6.9607    0.0000 C   0  0
   12.2278    7.3737    0.0000 C   0  0
   11.5050    6.9607    0.0000 C   0  0
   10.7823    7.3737    0.0000 C   0  0
   10.0595    7.3737    0.0000 C   0  0
    9.3367    6.9607    0.0000 C   0  0
    8.6139    7.3737    0.0000 C   0  0
    7.8911    7.3737    0.0000 C   0  0
    7.1683    6.9607    0.0000 C   0  0
    6.4456    7.3737    0.0000 C   0  0
    5.7228    6.9607    0.0000 C   0  0
    5.0000    7.3737    0.0000 C   0  0
   19.2910   10.0299    0.0000 C   0  0
   18.5682    9.6159    0.0000 C   0  0
   17.8455   10.0299    0.0000 C   0  0
   17.1227    9.6159    0.0000 C   0  0
   16.3999   10.0299    0.0000 C   0  0
   15.6771    9.6159    0.0000 C   0  0
   14.9543   10.0299    0.0000 C   0  0
   14.2315    9.6159    0.0000 C   0  0
   13.5088   10.0299    0.0000 C   0  0
   12.7860    9.6159    0.0000 C   0  0
   12.0632   10.0299    0.0000 C   0  0
   11.3404    9.6159    0.0000 C   0  0
   10.6176   10.0299    0.0000 C   0  0
    9.8948    9.6159    0.0000 C   0  0
    9.1721   10.0299    0.0000 C   0  0
    8.4493    9.6159    0.0000 C   0  0
    7.7265   10.0299    0.0000 C   0  0
    7.0037    9.6159    0.0000 C   0  0
    6.2809   10.0299    0.0000 C   0  0
    5.5581    9.6159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010631

> <Synonyms>
LMGL03010631

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010631

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23359

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1016    7.3689    0.0000 C   0  0
   18.3857    6.9567    0.0000 C   0  0  1  0  0  0
   17.6701    7.3689    0.0000 C   0  0
   16.9542    6.9567    0.0000 O   0  0
   16.2386    7.3689    0.0000 C   0  0
   16.2386    8.1961    0.0000 O   0  0
   17.9720    6.2410    0.0000 O   0  0
   17.2564    5.8274    0.0000 C   0  0
   17.2564    5.0000    0.0000 O   0  0
   16.5408    6.2410    0.0000 C   0  0
   15.5229    6.9567    0.0000 C   0  0
   19.1016    8.1954    0.0000 O   0  0
   19.6859    8.7798    0.0000 C   0  0
   19.6859    9.6063    0.0000 C   0  0
   20.4017    8.3665    0.0000 O   0  0
   15.8196    5.8274    0.0000 C   0  0
   15.0983    6.2410    0.0000 C   0  0
   14.3770    5.8274    0.0000 C   0  0
   13.6556    6.2410    0.0000 C   0  0
   12.9343    5.8274    0.0000 C   0  0
   12.2130    6.2410    0.0000 C   0  0
   11.4917    5.8274    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    5.8274    0.0000 C   0  0
    7.8852    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   14.8017    7.3689    0.0000 C   0  0
   14.0804    6.9567    0.0000 C   0  0
   13.3591    7.3689    0.0000 C   0  0
   12.6378    6.9567    0.0000 C   0  0
   11.9165    7.3689    0.0000 C   0  0
   11.1952    6.9567    0.0000 C   0  0
   10.4739    7.3689    0.0000 C   0  0
    9.7526    6.9567    0.0000 C   0  0
    9.0313    7.3689    0.0000 C   0  0
    8.3100    6.9567    0.0000 C   0  0
    7.5887    7.3689    0.0000 C   0  0
    6.8674    6.9567    0.0000 C   0  0
    6.1461    7.3689    0.0000 C   0  0
    5.4248    6.9567    0.0000 C   0  0
   18.9652   10.0196    0.0000 C   0  0
   18.2439    9.6064    0.0000 C   0  0
   17.5226   10.0196    0.0000 C   0  0
   16.8013    9.6064    0.0000 C   0  0
   16.0800   10.0196    0.0000 C   0  0
   15.3587    9.6064    0.0000 C   0  0
   14.6374   10.0196    0.0000 C   0  0
   13.9161    9.6064    0.0000 C   0  0
   13.1948   10.0196    0.0000 C   0  0
   12.4735    9.6064    0.0000 C   0  0
   11.7522   10.0196    0.0000 C   0  0
   11.0309   10.0196    0.0000 C   0  0
   10.3096    9.6064    0.0000 C   0  0
    9.5883   10.0196    0.0000 C   0  0
    8.8670    9.6064    0.0000 C   0  0
    8.1457   10.0196    0.0000 C   0  0
    7.4244    9.6064    0.0000 C   0  0
    6.7031   10.0196    0.0000 C   0  0
    5.9818    9.6064    0.0000 C   0  0
    5.2605   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010632

> <Synonyms>
LMGL03010632

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010632

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23360

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1014    7.3688    0.0000 C   0  0
   18.3855    6.9567    0.0000 C   0  0  1  0  0  0
   17.6699    7.3688    0.0000 C   0  0
   16.9540    6.9567    0.0000 O   0  0
   16.2385    7.3688    0.0000 C   0  0
   16.2385    8.1960    0.0000 O   0  0
   17.9719    6.2410    0.0000 O   0  0
   17.2562    5.8274    0.0000 C   0  0
   17.2562    5.0000    0.0000 O   0  0
   16.5406    6.2410    0.0000 C   0  0
   15.5228    6.9567    0.0000 C   0  0
   19.1014    8.1953    0.0000 O   0  0
   19.6857    8.7798    0.0000 C   0  0
   19.6857    9.6063    0.0000 C   0  0
   20.4015    8.3664    0.0000 O   0  0
   15.8194    5.8274    0.0000 C   0  0
   15.0981    6.2410    0.0000 C   0  0
   14.3768    5.8274    0.0000 C   0  0
   13.6555    6.2410    0.0000 C   0  0
   12.9342    5.8274    0.0000 C   0  0
   12.2129    6.2410    0.0000 C   0  0
   11.4916    5.8274    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    6.2410    0.0000 C   0  0
    7.8852    5.8274    0.0000 C   0  0
    7.1639    6.2410    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   14.8016    7.3688    0.0000 C   0  0
   14.0803    6.9567    0.0000 C   0  0
   13.3590    7.3688    0.0000 C   0  0
   12.6377    6.9567    0.0000 C   0  0
   11.9164    7.3688    0.0000 C   0  0
   11.1951    6.9567    0.0000 C   0  0
   10.4738    7.3688    0.0000 C   0  0
    9.7525    7.3688    0.0000 C   0  0
    9.0312    6.9567    0.0000 C   0  0
    8.3099    7.3688    0.0000 C   0  0
    7.5886    6.9567    0.0000 C   0  0
    6.8674    7.3688    0.0000 C   0  0
    6.1461    6.9567    0.0000 C   0  0
    5.4248    7.3688    0.0000 C   0  0
   18.9651   10.0195    0.0000 C   0  0
   18.2438    9.6064    0.0000 C   0  0
   17.5225   10.0195    0.0000 C   0  0
   16.8012    9.6064    0.0000 C   0  0
   16.0799   10.0195    0.0000 C   0  0
   15.3586    9.6064    0.0000 C   0  0
   14.6373   10.0195    0.0000 C   0  0
   13.9160    9.6064    0.0000 C   0  0
   13.1947   10.0195    0.0000 C   0  0
   12.4734    9.6064    0.0000 C   0  0
   11.7521   10.0195    0.0000 C   0  0
   11.0308   10.0195    0.0000 C   0  0
   10.3095    9.6064    0.0000 C   0  0
    9.5882   10.0195    0.0000 C   0  0
    8.8669    9.6064    0.0000 C   0  0
    8.1456   10.0195    0.0000 C   0  0
    7.4243    9.6064    0.0000 C   0  0
    6.7031   10.0195    0.0000 C   0  0
    5.9818    9.6064    0.0000 C   0  0
    5.2605   10.0195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010633

> <Synonyms>
LMGL03010633

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010633

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23361

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3386    7.3591    0.0000 C   0  0
   18.6256    6.9486    0.0000 C   0  0  1  0  0  0
   17.9130    7.3591    0.0000 C   0  0
   17.2001    6.9486    0.0000 O   0  0
   16.4874    7.3591    0.0000 C   0  0
   16.4874    8.1829    0.0000 O   0  0
   18.2137    6.2359    0.0000 O   0  0
   17.5010    5.8240    0.0000 C   0  0
   17.5010    5.0000    0.0000 O   0  0
   16.7883    6.2359    0.0000 C   0  0
   15.7747    6.9486    0.0000 C   0  0
   19.3386    8.1822    0.0000 O   0  0
   19.9205    8.7642    0.0000 C   0  0
   19.9205    9.5873    0.0000 C   0  0
   20.6334    8.3526    0.0000 O   0  0
   16.0701    5.8240    0.0000 C   0  0
   15.3518    6.2359    0.0000 C   0  0
   14.6335    5.8240    0.0000 C   0  0
   13.9152    6.2359    0.0000 C   0  0
   13.1968    5.8240    0.0000 C   0  0
   12.4785    6.2359    0.0000 C   0  0
   11.7602    5.8240    0.0000 C   0  0
   11.0419    6.2359    0.0000 C   0  0
   10.3236    5.8240    0.0000 C   0  0
    9.6052    6.2359    0.0000 C   0  0
    8.8869    5.8240    0.0000 C   0  0
    8.1686    6.2359    0.0000 C   0  0
    7.4503    5.8240    0.0000 C   0  0
    6.7320    6.2359    0.0000 C   0  0
    6.0136    5.8240    0.0000 C   0  0
    5.2953    6.2359    0.0000 C   0  0
   15.0565    7.3591    0.0000 C   0  0
   14.3382    6.9486    0.0000 C   0  0
   13.6198    7.3591    0.0000 C   0  0
   12.9015    6.9486    0.0000 C   0  0
   12.1832    7.3591    0.0000 C   0  0
   11.4649    6.9486    0.0000 C   0  0
   10.7466    7.3591    0.0000 C   0  0
   10.0282    6.9486    0.0000 C   0  0
    9.3099    7.3591    0.0000 C   0  0
    8.5916    6.9486    0.0000 C   0  0
    7.8733    7.3591    0.0000 C   0  0
    7.1550    6.9486    0.0000 C   0  0
    6.4366    7.3591    0.0000 C   0  0
    5.7183    6.9486    0.0000 C   0  0
    5.0000    7.3591    0.0000 C   0  0
   19.2028    9.9988    0.0000 C   0  0
   18.4845    9.5874    0.0000 C   0  0
   17.7662    9.9988    0.0000 C   0  0
   17.0478    9.5874    0.0000 C   0  0
   16.3295    9.9988    0.0000 C   0  0
   15.6112    9.5874    0.0000 C   0  0
   14.8929    9.9988    0.0000 C   0  0
   14.1746    9.5874    0.0000 C   0  0
   13.4562    9.9988    0.0000 C   0  0
   12.7379    9.5874    0.0000 C   0  0
   12.0196    9.9988    0.0000 C   0  0
   11.3013    9.9988    0.0000 C   0  0
   10.5829    9.5874    0.0000 C   0  0
    9.8646    9.9988    0.0000 C   0  0
    9.1463    9.5874    0.0000 C   0  0
    8.4280    9.9988    0.0000 C   0  0
    7.7097    9.5874    0.0000 C   0  0
    6.9913    9.9988    0.0000 C   0  0
    6.2730    9.5874    0.0000 C   0  0
    5.5547    9.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010634

> <Synonyms>
LMGL03010634

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010634

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23362

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4278    7.3738    0.0000 C   0  0
   18.7104    6.9608    0.0000 C   0  0  1  0  0  0
   17.9933    7.3738    0.0000 C   0  0
   17.2760    6.9608    0.0000 O   0  0
   16.5589    7.3738    0.0000 C   0  0
   16.5589    8.2027    0.0000 O   0  0
   18.2959    6.2436    0.0000 O   0  0
   17.5787    5.8291    0.0000 C   0  0
   17.5787    5.0000    0.0000 O   0  0
   16.8617    6.2436    0.0000 C   0  0
   15.8417    6.9608    0.0000 C   0  0
   19.4278    8.2020    0.0000 O   0  0
   20.0133    8.7876    0.0000 C   0  0
   20.0133    9.6158    0.0000 C   0  0
   20.7306    8.3734    0.0000 O   0  0
   16.1390    5.8291    0.0000 C   0  0
   15.4162    6.2436    0.0000 C   0  0
   14.6934    5.8291    0.0000 C   0  0
   13.9706    6.2436    0.0000 C   0  0
   13.2478    5.8291    0.0000 C   0  0
   12.5250    6.2436    0.0000 C   0  0
   11.8022    5.8291    0.0000 C   0  0
   11.0795    5.8291    0.0000 C   0  0
   10.3567    6.2436    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
   15.1190    7.3738    0.0000 C   0  0
   14.3963    6.9608    0.0000 C   0  0
   13.6735    7.3738    0.0000 C   0  0
   12.9507    6.9608    0.0000 C   0  0
   12.2279    7.3738    0.0000 C   0  0
   11.5051    6.9608    0.0000 C   0  0
   10.7823    7.3738    0.0000 C   0  0
   10.0595    7.3738    0.0000 C   0  0
    9.3367    6.9608    0.0000 C   0  0
    8.6139    7.3738    0.0000 C   0  0
    7.8912    6.9608    0.0000 C   0  0
    7.1684    7.3738    0.0000 C   0  0
    6.4456    6.9608    0.0000 C   0  0
    5.7228    7.3738    0.0000 C   0  0
    5.0000    6.9608    0.0000 C   0  0
   19.2911   10.0299    0.0000 C   0  0
   18.5684    9.6159    0.0000 C   0  0
   17.8456   10.0299    0.0000 C   0  0
   17.1228    9.6159    0.0000 C   0  0
   16.4000   10.0299    0.0000 C   0  0
   15.6772    9.6159    0.0000 C   0  0
   14.9544   10.0299    0.0000 C   0  0
   14.2316    9.6159    0.0000 C   0  0
   13.5088   10.0299    0.0000 C   0  0
   12.7860    9.6159    0.0000 C   0  0
   12.0633   10.0299    0.0000 C   0  0
   11.3405   10.0299    0.0000 C   0  0
   10.6177    9.6159    0.0000 C   0  0
    9.8949   10.0299    0.0000 C   0  0
    9.1721    9.6159    0.0000 C   0  0
    8.4493   10.0299    0.0000 C   0  0
    7.7265    9.6159    0.0000 C   0  0
    7.0037   10.0299    0.0000 C   0  0
    6.2809    9.6159    0.0000 C   0  0
    5.5582   10.0299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010635

> <Synonyms>
LMGL03010635

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010635

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23363

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1305    7.3737    0.0000 C   0  0
   18.4131    6.9607    0.0000 C   0  0  1  0  0  0
   17.6961    7.3737    0.0000 C   0  0
   16.9787    6.9607    0.0000 O   0  0
   16.2617    7.3737    0.0000 C   0  0
   16.2617    8.2026    0.0000 O   0  0
   17.9986    6.2436    0.0000 O   0  0
   17.2815    5.8291    0.0000 C   0  0
   17.2815    5.0000    0.0000 O   0  0
   16.5644    6.2436    0.0000 C   0  0
   15.5445    6.9607    0.0000 C   0  0
   19.1305    8.2019    0.0000 O   0  0
   19.7161    8.7876    0.0000 C   0  0
   19.7161    9.6158    0.0000 C   0  0
   20.4333    8.3734    0.0000 O   0  0
   15.8417    5.8291    0.0000 C   0  0
   15.1190    6.2436    0.0000 C   0  0
   14.3962    5.8291    0.0000 C   0  0
   13.6734    6.2436    0.0000 C   0  0
   12.9506    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7823    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   14.8218    7.3737    0.0000 C   0  0
   14.0990    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6535    6.9607    0.0000 C   0  0
   11.9307    7.3737    0.0000 C   0  0
   11.2079    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    6.9607    0.0000 C   0  0
    9.0396    7.3737    0.0000 C   0  0
    8.3168    6.9607    0.0000 C   0  0
    7.5940    7.3737    0.0000 C   0  0
    6.8712    6.9607    0.0000 C   0  0
    6.1484    7.3737    0.0000 C   0  0
    5.4256    6.9607    0.0000 C   0  0
   18.9939   10.0299    0.0000 C   0  0
   18.2711    9.6159    0.0000 C   0  0
   17.5483   10.0299    0.0000 C   0  0
   16.8255    9.6159    0.0000 C   0  0
   16.1027   10.0299    0.0000 C   0  0
   15.3800    9.6159    0.0000 C   0  0
   14.6572   10.0299    0.0000 C   0  0
   13.9344    9.6159    0.0000 C   0  0
   13.2116    9.6159    0.0000 C   0  0
   12.4888   10.0299    0.0000 C   0  0
   11.7660    9.6159    0.0000 C   0  0
   11.0433    9.6159    0.0000 C   0  0
   10.3205   10.0299    0.0000 C   0  0
    9.5977    9.6159    0.0000 C   0  0
    8.8749    9.6159    0.0000 C   0  0
    8.1521   10.0299    0.0000 C   0  0
    7.4294    9.6159    0.0000 C   0  0
    6.7066   10.0299    0.0000 C   0  0
    5.9838    9.6159    0.0000 C   0  0
    5.2610   10.0299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010636

> <Synonyms>
LMGL03010636

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010636

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23364

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1303    7.3737    0.0000 C   0  0
   18.4129    6.9607    0.0000 C   0  0  1  0  0  0
   17.6959    7.3737    0.0000 C   0  0
   16.9785    6.9607    0.0000 O   0  0
   16.2615    7.3737    0.0000 C   0  0
   16.2615    8.2026    0.0000 O   0  0
   17.9985    6.2436    0.0000 O   0  0
   17.2813    5.8291    0.0000 C   0  0
   17.2813    5.0000    0.0000 O   0  0
   16.5643    6.2436    0.0000 C   0  0
   15.5443    6.9607    0.0000 C   0  0
   19.1303    8.2019    0.0000 O   0  0
   19.7158    8.7875    0.0000 C   0  0
   19.7158    9.6157    0.0000 C   0  0
   20.4331    8.3733    0.0000 O   0  0
   15.8416    5.8291    0.0000 C   0  0
   15.1188    6.2436    0.0000 C   0  0
   14.3960    5.8291    0.0000 C   0  0
   13.6733    6.2436    0.0000 C   0  0
   12.9505    5.8291    0.0000 C   0  0
   12.2277    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7822    6.2436    0.0000 C   0  0
   10.0594    5.8291    0.0000 C   0  0
    9.3366    6.2436    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1683    5.8291    0.0000 C   0  0
    6.4455    6.2436    0.0000 C   0  0
    5.7228    5.8291    0.0000 C   0  0
    5.0000    6.2436    0.0000 C   0  0
   14.8217    7.3737    0.0000 C   0  0
   14.0989    6.9607    0.0000 C   0  0
   13.3761    7.3737    0.0000 C   0  0
   12.6534    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2078    6.9607    0.0000 C   0  0
   10.4850    7.3737    0.0000 C   0  0
    9.7623    7.3737    0.0000 C   0  0
    9.0395    6.9607    0.0000 C   0  0
    8.3167    7.3737    0.0000 C   0  0
    7.5939    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
    6.1484    6.9607    0.0000 C   0  0
    5.4256    7.3737    0.0000 C   0  0
   18.9937   10.0298    0.0000 C   0  0
   18.2709    9.6158    0.0000 C   0  0
   17.5481   10.0298    0.0000 C   0  0
   16.8254    9.6158    0.0000 C   0  0
   16.1026   10.0298    0.0000 C   0  0
   15.3798    9.6158    0.0000 C   0  0
   14.6570   10.0298    0.0000 C   0  0
   13.9343    9.6158    0.0000 C   0  0
   13.2115    9.6158    0.0000 C   0  0
   12.4887   10.0298    0.0000 C   0  0
   11.7660    9.6158    0.0000 C   0  0
   11.0432    9.6158    0.0000 C   0  0
   10.3204   10.0298    0.0000 C   0  0
    9.5976    9.6158    0.0000 C   0  0
    8.8749    9.6158    0.0000 C   0  0
    8.1521   10.0298    0.0000 C   0  0
    7.4293    9.6158    0.0000 C   0  0
    6.7065   10.0298    0.0000 C   0  0
    5.9838    9.6158    0.0000 C   0  0
    5.2610   10.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010637

> <Synonyms>
LMGL03010637

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010637

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23365

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4576    7.3787    0.0000 C   0  0
   18.7388    6.9648    0.0000 C   0  0  1  0  0  0
   18.0202    7.3787    0.0000 C   0  0
   17.3014    6.9648    0.0000 O   0  0
   16.5828    7.3787    0.0000 C   0  0
   16.5828    8.2093    0.0000 O   0  0
   18.3234    6.2462    0.0000 O   0  0
   17.6048    5.8308    0.0000 C   0  0
   17.6048    5.0000    0.0000 O   0  0
   16.8862    6.2462    0.0000 C   0  0
   15.8642    6.9648    0.0000 C   0  0
   19.4576    8.2086    0.0000 O   0  0
   20.0444    8.7954    0.0000 C   0  0
   20.0444    9.6254    0.0000 C   0  0
   20.7631    8.3804    0.0000 O   0  0
   16.1620    5.8308    0.0000 C   0  0
   15.4377    6.2462    0.0000 C   0  0
   14.7135    5.8308    0.0000 C   0  0
   13.9892    6.2462    0.0000 C   0  0
   13.2649    5.8308    0.0000 C   0  0
   12.5406    6.2462    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    5.8308    0.0000 C   0  0
   10.3677    6.2462    0.0000 C   0  0
    9.6435    5.8308    0.0000 C   0  0
    8.9192    5.8308    0.0000 C   0  0
    8.1949    6.2462    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2462    0.0000 C   0  0
    6.0220    5.8308    0.0000 C   0  0
   15.1400    7.3787    0.0000 C   0  0
   14.4157    6.9648    0.0000 C   0  0
   13.6914    7.3787    0.0000 C   0  0
   12.9671    6.9648    0.0000 C   0  0
   12.2428    7.3787    0.0000 C   0  0
   11.5186    6.9648    0.0000 C   0  0
   10.7943    7.3787    0.0000 C   0  0
   10.0700    6.9648    0.0000 C   0  0
    9.3457    7.3787    0.0000 C   0  0
    8.6214    6.9648    0.0000 C   0  0
    7.8971    7.3787    0.0000 C   0  0
    7.1729    6.9648    0.0000 C   0  0
    6.4486    7.3787    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3787    0.0000 C   0  0
   19.3207   10.0403    0.0000 C   0  0
   18.5964    9.6255    0.0000 C   0  0
   17.8721   10.0403    0.0000 C   0  0
   17.1479    9.6255    0.0000 C   0  0
   16.4236   10.0403    0.0000 C   0  0
   15.6993    9.6255    0.0000 C   0  0
   14.9750   10.0403    0.0000 C   0  0
   14.2507    9.6255    0.0000 C   0  0
   13.5264    9.6255    0.0000 C   0  0
   12.8021   10.0403    0.0000 C   0  0
   12.0779    9.6255    0.0000 C   0  0
   11.3536    9.6255    0.0000 C   0  0
   10.6293   10.0403    0.0000 C   0  0
    9.9050    9.6255    0.0000 C   0  0
    9.1807    9.6255    0.0000 C   0  0
    8.4564   10.0403    0.0000 C   0  0
    7.7322    9.6255    0.0000 C   0  0
    7.0079   10.0403    0.0000 C   0  0
    6.2836    9.6255    0.0000 C   0  0
    5.5593   10.0403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010638

> <Synonyms>
LMGL03010638

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010638

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23366

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4574    7.3786    0.0000 C   0  0
   18.7386    6.9648    0.0000 C   0  0  1  0  0  0
   18.0200    7.3786    0.0000 C   0  0
   17.3012    6.9648    0.0000 O   0  0
   16.5826    7.3786    0.0000 C   0  0
   16.5826    8.2092    0.0000 O   0  0
   18.3232    6.2462    0.0000 O   0  0
   17.6046    5.8308    0.0000 C   0  0
   17.6046    5.0000    0.0000 O   0  0
   16.8860    6.2462    0.0000 C   0  0
   15.8640    6.9648    0.0000 C   0  0
   19.4574    8.2085    0.0000 O   0  0
   20.0442    8.7954    0.0000 C   0  0
   20.0442    9.6253    0.0000 C   0  0
   20.7629    8.3803    0.0000 O   0  0
   16.1619    5.8308    0.0000 C   0  0
   15.4376    6.2462    0.0000 C   0  0
   14.7133    5.8308    0.0000 C   0  0
   13.9890    6.2462    0.0000 C   0  0
   13.2648    5.8308    0.0000 C   0  0
   12.5405    6.2462    0.0000 C   0  0
   11.8162    5.8308    0.0000 C   0  0
   11.0919    5.8308    0.0000 C   0  0
   10.3677    6.2462    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9191    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    6.2462    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2462    0.0000 C   0  0
   15.1398    7.3786    0.0000 C   0  0
   14.4156    6.9648    0.0000 C   0  0
   13.6913    7.3786    0.0000 C   0  0
   12.9670    6.9648    0.0000 C   0  0
   12.2427    7.3786    0.0000 C   0  0
   11.5185    6.9648    0.0000 C   0  0
   10.7942    7.3786    0.0000 C   0  0
   10.0699    7.3786    0.0000 C   0  0
    9.3456    6.9648    0.0000 C   0  0
    8.6214    7.3786    0.0000 C   0  0
    7.8971    6.9648    0.0000 C   0  0
    7.1728    7.3786    0.0000 C   0  0
    6.4485    6.9648    0.0000 C   0  0
    5.7243    7.3786    0.0000 C   0  0
    5.0000    6.9648    0.0000 C   0  0
   19.3205   10.0402    0.0000 C   0  0
   18.5962    9.6254    0.0000 C   0  0
   17.8720   10.0402    0.0000 C   0  0
   17.1477    9.6254    0.0000 C   0  0
   16.4234   10.0402    0.0000 C   0  0
   15.6991    9.6254    0.0000 C   0  0
   14.9749   10.0402    0.0000 C   0  0
   14.2506    9.6254    0.0000 C   0  0
   13.5263    9.6254    0.0000 C   0  0
   12.8020   10.0402    0.0000 C   0  0
   12.0778    9.6254    0.0000 C   0  0
   11.3535    9.6254    0.0000 C   0  0
   10.6292   10.0402    0.0000 C   0  0
    9.9049    9.6254    0.0000 C   0  0
    9.1807    9.6254    0.0000 C   0  0
    8.4564   10.0402    0.0000 C   0  0
    7.7321    9.6254    0.0000 C   0  0
    7.0078   10.0402    0.0000 C   0  0
    6.2836    9.6254    0.0000 C   0  0
    5.5593   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010639

> <Synonyms>
LMGL03010639

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010639

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23367

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.0726    7.3640    0.0000 C   0  0
   18.3582    6.9527    0.0000 C   0  0  1  0  0  0
   17.6441    7.3640    0.0000 C   0  0
   16.9296    6.9527    0.0000 O   0  0
   16.2155    7.3640    0.0000 C   0  0
   16.2155    8.1895    0.0000 O   0  0
   17.9454    6.2385    0.0000 O   0  0
   17.2312    5.8257    0.0000 C   0  0
   17.2312    5.0000    0.0000 O   0  0
   16.5170    6.2385    0.0000 C   0  0
   15.5013    6.9527    0.0000 C   0  0
   19.0726    8.1888    0.0000 O   0  0
   19.6558    8.7721    0.0000 C   0  0
   19.6558    9.5969    0.0000 C   0  0
   20.3701    8.3596    0.0000 O   0  0
   15.7973    5.8257    0.0000 C   0  0
   15.0775    6.2385    0.0000 C   0  0
   14.3577    5.8257    0.0000 C   0  0
   13.6379    6.2385    0.0000 C   0  0
   12.9180    5.8257    0.0000 C   0  0
   12.1982    6.2385    0.0000 C   0  0
   11.4784    5.8257    0.0000 C   0  0
   10.7586    6.2385    0.0000 C   0  0
   10.0388    5.8257    0.0000 C   0  0
    9.3189    6.2385    0.0000 C   0  0
    8.5991    5.8257    0.0000 C   0  0
    7.8793    6.2385    0.0000 C   0  0
    7.1595    5.8257    0.0000 C   0  0
    6.4396    6.2385    0.0000 C   0  0
    5.7198    5.8257    0.0000 C   0  0
    5.0000    6.2385    0.0000 C   0  0
   14.7816    7.3640    0.0000 C   0  0
   14.0618    6.9527    0.0000 C   0  0
   13.3419    7.3640    0.0000 C   0  0
   12.6221    6.9527    0.0000 C   0  0
   11.9023    7.3640    0.0000 C   0  0
   11.1825    6.9527    0.0000 C   0  0
   10.4626    7.3640    0.0000 C   0  0
    9.7428    6.9527    0.0000 C   0  0
    9.0230    7.3640    0.0000 C   0  0
    8.3032    6.9527    0.0000 C   0  0
    7.5834    7.3640    0.0000 C   0  0
    6.8635    6.9527    0.0000 C   0  0
    6.1437    7.3640    0.0000 C   0  0
    5.4239    6.9527    0.0000 C   0  0
   18.9365   10.0093    0.0000 C   0  0
   18.2167    9.5970    0.0000 C   0  0
   17.4969   10.0093    0.0000 C   0  0
   16.7771    9.5970    0.0000 C   0  0
   16.0573   10.0093    0.0000 C   0  0
   15.3374    9.5970    0.0000 C   0  0
   14.6176   10.0093    0.0000 C   0  0
   13.8978    9.5970    0.0000 C   0  0
   13.1780   10.0093    0.0000 C   0  0
   12.4582    9.5970    0.0000 C   0  0
   11.7383   10.0093    0.0000 C   0  0
   11.0185   10.0093    0.0000 C   0  0
   10.2987    9.5970    0.0000 C   0  0
    9.5789   10.0093    0.0000 C   0  0
    8.8590   10.0093    0.0000 C   0  0
    8.1392    9.5970    0.0000 C   0  0
    7.4194   10.0093    0.0000 C   0  0
    6.6996    9.5970    0.0000 C   0  0
    5.9798   10.0093    0.0000 C   0  0
    5.2599    9.5970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010640

> <Synonyms>
LMGL03010640

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010640

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23368

> <Molecular_Formula>
C59H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.83024

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9006    7.3791    0.0000 C   0  0
   18.1816    6.9651    0.0000 C   0  0  1  0  0  0
   17.4630    7.3791    0.0000 C   0  0
   16.7440    6.9651    0.0000 O   0  0
   16.0253    7.3791    0.0000 C   0  0
   16.0253    8.2098    0.0000 O   0  0
   17.7662    6.2464    0.0000 O   0  0
   17.0474    5.8310    0.0000 C   0  0
   17.0474    5.0000    0.0000 O   0  0
   16.3288    6.2464    0.0000 C   0  0
   15.3065    6.9651    0.0000 C   0  0
   18.9006    8.2091    0.0000 O   0  0
   19.4875    8.7961    0.0000 C   0  0
   19.4875    9.6261    0.0000 C   0  0
   20.2063    8.3809    0.0000 O   0  0
   15.6045    5.8310    0.0000 C   0  0
   14.8801    6.2464    0.0000 C   0  0
   14.1556    5.8310    0.0000 C   0  0
   13.4312    6.2464    0.0000 C   0  0
   12.7068    5.8310    0.0000 C   0  0
   11.9824    6.2464    0.0000 C   0  0
   11.2580    5.8310    0.0000 C   0  0
   10.5336    5.8310    0.0000 C   0  0
    9.8092    6.2464    0.0000 C   0  0
    9.0848    5.8310    0.0000 C   0  0
    8.3604    5.8310    0.0000 C   0  0
    7.6360    6.2464    0.0000 C   0  0
    6.9116    5.8310    0.0000 C   0  0
    6.1872    6.2464    0.0000 C   0  0
    5.4628    5.8310    0.0000 C   0  0
   14.5822    7.3791    0.0000 C   0  0
   13.8578    6.9651    0.0000 C   0  0
   13.1334    7.3791    0.0000 C   0  0
   12.4090    6.9651    0.0000 C   0  0
   11.6846    7.3791    0.0000 C   0  0
   10.9602    6.9651    0.0000 C   0  0
   10.2358    7.3791    0.0000 C   0  0
    9.5114    7.3791    0.0000 C   0  0
    8.7870    6.9651    0.0000 C   0  0
    8.0626    7.3791    0.0000 C   0  0
    7.3382    6.9651    0.0000 C   0  0
    6.6138    7.3791    0.0000 C   0  0
    5.8894    6.9651    0.0000 C   0  0
    5.1650    7.3791    0.0000 C   0  0
   18.7637   10.0411    0.0000 C   0  0
   18.0393    9.6262    0.0000 C   0  0
   17.3149   10.0411    0.0000 C   0  0
   16.5904    9.6262    0.0000 C   0  0
   15.8660   10.0411    0.0000 C   0  0
   15.1416    9.6262    0.0000 C   0  0
   14.4172   10.0411    0.0000 C   0  0
   13.6928    9.6262    0.0000 C   0  0
   12.9684   10.0411    0.0000 C   0  0
   12.2440    9.6262    0.0000 C   0  0
   11.5196   10.0411    0.0000 C   0  0
   10.7952   10.0411    0.0000 C   0  0
   10.0708    9.6262    0.0000 C   0  0
    9.3464   10.0411    0.0000 C   0  0
    8.6220   10.0411    0.0000 C   0  0
    7.8976    9.6262    0.0000 C   0  0
    7.1732   10.0411    0.0000 C   0  0
    6.4488    9.6262    0.0000 C   0  0
    5.7244   10.0411    0.0000 C   0  0
    5.0000    9.6262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010641

> <Synonyms>
LMGL03010641

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010641

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23369

> <Molecular_Formula>
C58H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3983    7.3689    0.0000 C   0  0
   18.6824    6.9568    0.0000 C   0  0  1  0  0  0
   17.9668    7.3689    0.0000 C   0  0
   17.2509    6.9568    0.0000 O   0  0
   16.5353    7.3689    0.0000 C   0  0
   16.5353    8.1961    0.0000 O   0  0
   18.2687    6.2411    0.0000 O   0  0
   17.5530    5.8274    0.0000 C   0  0
   17.5530    5.0000    0.0000 O   0  0
   16.8374    6.2411    0.0000 C   0  0
   15.8196    6.9568    0.0000 C   0  0
   19.3983    8.1954    0.0000 O   0  0
   19.9826    8.7799    0.0000 C   0  0
   19.9826    9.6064    0.0000 C   0  0
   20.6984    8.3665    0.0000 O   0  0
   16.1162    5.8274    0.0000 C   0  0
   15.3949    6.2411    0.0000 C   0  0
   14.6736    5.8274    0.0000 C   0  0
   13.9523    6.2411    0.0000 C   0  0
   13.2310    5.8274    0.0000 C   0  0
   12.5096    6.2411    0.0000 C   0  0
   11.7883    5.8274    0.0000 C   0  0
   11.0670    5.8274    0.0000 C   0  0
   10.3457    6.2411    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    6.2411    0.0000 C   0  0
    8.1818    5.8274    0.0000 C   0  0
    7.4605    6.2411    0.0000 C   0  0
    6.7392    5.8274    0.0000 C   0  0
    6.0179    6.2411    0.0000 C   0  0
   15.0983    7.3689    0.0000 C   0  0
   14.3770    6.9568    0.0000 C   0  0
   13.6557    7.3689    0.0000 C   0  0
   12.9344    6.9568    0.0000 C   0  0
   12.2131    7.3689    0.0000 C   0  0
   11.4918    6.9568    0.0000 C   0  0
   10.7705    7.3689    0.0000 C   0  0
   10.0492    6.9568    0.0000 C   0  0
    9.3279    7.3689    0.0000 C   0  0
    8.6066    6.9568    0.0000 C   0  0
    7.8852    7.3689    0.0000 C   0  0
    7.1639    6.9568    0.0000 C   0  0
    6.4426    7.3689    0.0000 C   0  0
    5.7213    6.9568    0.0000 C   0  0
    5.0000    7.3689    0.0000 C   0  0
   19.2619   10.0196    0.0000 C   0  0
   18.5406    9.6065    0.0000 C   0  0
   17.8193   10.0196    0.0000 C   0  0
   17.0980    9.6065    0.0000 C   0  0
   16.3767   10.0196    0.0000 C   0  0
   15.6554    9.6065    0.0000 C   0  0
   14.9341   10.0196    0.0000 C   0  0
   14.2127    9.6065    0.0000 C   0  0
   13.4914   10.0196    0.0000 C   0  0
   12.7701    9.6065    0.0000 C   0  0
   12.0488   10.0196    0.0000 C   0  0
   11.3275   10.0196    0.0000 C   0  0
   10.6062    9.6065    0.0000 C   0  0
    9.8849   10.0196    0.0000 C   0  0
    9.1636   10.0196    0.0000 C   0  0
    8.4423    9.6065    0.0000 C   0  0
    7.7209   10.0196    0.0000 C   0  0
    6.9996    9.6065    0.0000 C   0  0
    6.2783   10.0196    0.0000 C   0  0
    5.5570    9.6065    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010642

> <Synonyms>
LMGL03010642

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010642

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23370

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9299    7.3841    0.0000 C   0  0
   18.2094    6.9693    0.0000 C   0  0  1  0  0  0
   17.4892    7.3841    0.0000 C   0  0
   16.7687    6.9693    0.0000 O   0  0
   16.0485    7.3841    0.0000 C   0  0
   16.0485    8.2166    0.0000 O   0  0
   17.7931    6.2490    0.0000 O   0  0
   17.0728    5.8327    0.0000 C   0  0
   17.0728    5.0000    0.0000 O   0  0
   16.3526    6.2490    0.0000 C   0  0
   15.3282    6.9693    0.0000 C   0  0
   18.9299    8.2159    0.0000 O   0  0
   19.5180    8.8041    0.0000 C   0  0
   19.5180    9.6359    0.0000 C   0  0
   20.2383    8.3881    0.0000 O   0  0
   15.6268    5.8327    0.0000 C   0  0
   14.9009    6.2490    0.0000 C   0  0
   14.1749    5.8327    0.0000 C   0  0
   13.4490    6.2490    0.0000 C   0  0
   12.7231    5.8327    0.0000 C   0  0
   11.9971    6.2490    0.0000 C   0  0
   11.2712    5.8327    0.0000 C   0  0
   10.5453    5.8327    0.0000 C   0  0
    9.8194    6.2490    0.0000 C   0  0
    9.0934    5.8327    0.0000 C   0  0
    8.3675    5.8327    0.0000 C   0  0
    7.6416    6.2490    0.0000 C   0  0
    6.9156    5.8327    0.0000 C   0  0
    6.1897    6.2490    0.0000 C   0  0
    5.4638    5.8327    0.0000 C   0  0
   14.6024    7.3841    0.0000 C   0  0
   13.8765    6.9693    0.0000 C   0  0
   13.1506    7.3841    0.0000 C   0  0
   12.4246    6.9693    0.0000 C   0  0
   11.6987    7.3841    0.0000 C   0  0
   10.9728    6.9693    0.0000 C   0  0
   10.2468    7.3841    0.0000 C   0  0
    9.5209    6.9693    0.0000 C   0  0
    8.7950    7.3841    0.0000 C   0  0
    8.0691    6.9693    0.0000 C   0  0
    7.3431    7.3841    0.0000 C   0  0
    6.6172    6.9693    0.0000 C   0  0
    5.8913    7.3841    0.0000 C   0  0
    5.1653    6.9693    0.0000 C   0  0
   18.7926   10.0518    0.0000 C   0  0
   18.0667    9.6360    0.0000 C   0  0
   17.3408   10.0518    0.0000 C   0  0
   16.6148    9.6360    0.0000 C   0  0
   15.8889   10.0518    0.0000 C   0  0
   15.1630   10.0518    0.0000 C   0  0
   14.4371    9.6360    0.0000 C   0  0
   13.7111   10.0518    0.0000 C   0  0
   12.9852   10.0518    0.0000 C   0  0
   12.2593    9.6360    0.0000 C   0  0
   11.5334   10.0518    0.0000 C   0  0
   10.8074   10.0518    0.0000 C   0  0
   10.0815    9.6360    0.0000 C   0  0
    9.3556   10.0518    0.0000 C   0  0
    8.6296   10.0518    0.0000 C   0  0
    7.9037    9.6360    0.0000 C   0  0
    7.1778   10.0518    0.0000 C   0  0
    6.4519    9.6360    0.0000 C   0  0
    5.7259   10.0518    0.0000 C   0  0
    5.0000    9.6360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010643

> <Synonyms>
LMGL03010643

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010643

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23371

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9297    7.3840    0.0000 C   0  0
   18.2092    6.9693    0.0000 C   0  0  1  0  0  0
   17.4890    7.3840    0.0000 C   0  0
   16.7685    6.9693    0.0000 O   0  0
   16.0484    7.3840    0.0000 C   0  0
   16.0484    8.2165    0.0000 O   0  0
   17.7929    6.2490    0.0000 O   0  0
   17.0726    5.8327    0.0000 C   0  0
   17.0726    5.0000    0.0000 O   0  0
   16.3524    6.2490    0.0000 C   0  0
   15.3281    6.9693    0.0000 C   0  0
   18.9297    8.2158    0.0000 O   0  0
   19.5177    8.8040    0.0000 C   0  0
   19.5177    9.6358    0.0000 C   0  0
   20.2381    8.3880    0.0000 O   0  0
   15.6266    5.8327    0.0000 C   0  0
   14.9007    6.2490    0.0000 C   0  0
   14.1748    5.8327    0.0000 C   0  0
   13.4489    6.2490    0.0000 C   0  0
   12.7230    5.8327    0.0000 C   0  0
   11.9970    6.2490    0.0000 C   0  0
   11.2711    5.8327    0.0000 C   0  0
   10.5452    5.8327    0.0000 C   0  0
    9.8193    6.2490    0.0000 C   0  0
    9.0934    5.8327    0.0000 C   0  0
    8.3675    6.2490    0.0000 C   0  0
    7.6415    5.8327    0.0000 C   0  0
    6.9156    6.2490    0.0000 C   0  0
    6.1897    5.8327    0.0000 C   0  0
    5.4638    6.2490    0.0000 C   0  0
   14.6023    7.3840    0.0000 C   0  0
   13.8764    6.9693    0.0000 C   0  0
   13.1504    7.3840    0.0000 C   0  0
   12.4245    6.9693    0.0000 C   0  0
   11.6986    7.3840    0.0000 C   0  0
   10.9727    6.9693    0.0000 C   0  0
   10.2468    7.3840    0.0000 C   0  0
    9.5209    7.3840    0.0000 C   0  0
    8.7949    6.9693    0.0000 C   0  0
    8.0690    7.3840    0.0000 C   0  0
    7.3431    6.9693    0.0000 C   0  0
    6.6172    7.3840    0.0000 C   0  0
    5.8913    6.9693    0.0000 C   0  0
    5.1653    7.3840    0.0000 C   0  0
   18.7924   10.0517    0.0000 C   0  0
   18.0665    9.6359    0.0000 C   0  0
   17.3406   10.0517    0.0000 C   0  0
   16.6147    9.6359    0.0000 C   0  0
   15.8888   10.0517    0.0000 C   0  0
   15.1628   10.0517    0.0000 C   0  0
   14.4369    9.6359    0.0000 C   0  0
   13.7110   10.0517    0.0000 C   0  0
   12.9851   10.0517    0.0000 C   0  0
   12.2592    9.6359    0.0000 C   0  0
   11.5333   10.0517    0.0000 C   0  0
   10.8073   10.0517    0.0000 C   0  0
   10.0814    9.6359    0.0000 C   0  0
    9.3555   10.0517    0.0000 C   0  0
    8.6296   10.0517    0.0000 C   0  0
    7.9037    9.6359    0.0000 C   0  0
    7.1778   10.0517    0.0000 C   0  0
    6.4518    9.6359    0.0000 C   0  0
    5.7259   10.0517    0.0000 C   0  0
    5.0000    9.6359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010644

> <Synonyms>
LMGL03010644

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010644

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23372

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4278    7.3738    0.0000 C   0  0
   18.7104    6.9608    0.0000 C   0  0  1  0  0  0
   17.9933    7.3738    0.0000 C   0  0
   17.2760    6.9608    0.0000 O   0  0
   16.5589    7.3738    0.0000 C   0  0
   16.5589    8.2027    0.0000 O   0  0
   18.2959    6.2436    0.0000 O   0  0
   17.5787    5.8291    0.0000 C   0  0
   17.5787    5.0000    0.0000 O   0  0
   16.8617    6.2436    0.0000 C   0  0
   15.8417    6.9608    0.0000 C   0  0
   19.4278    8.2020    0.0000 O   0  0
   20.0133    8.7876    0.0000 C   0  0
   20.0133    9.6158    0.0000 C   0  0
   20.7306    8.3734    0.0000 O   0  0
   16.1390    5.8291    0.0000 C   0  0
   15.4162    6.2436    0.0000 C   0  0
   14.6934    5.8291    0.0000 C   0  0
   13.9706    6.2436    0.0000 C   0  0
   13.2478    5.8291    0.0000 C   0  0
   12.5250    6.2436    0.0000 C   0  0
   11.8022    5.8291    0.0000 C   0  0
   11.0795    6.2436    0.0000 C   0  0
   10.3567    5.8291    0.0000 C   0  0
    9.6339    6.2436    0.0000 C   0  0
    8.9111    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
   15.1190    7.3738    0.0000 C   0  0
   14.3963    6.9608    0.0000 C   0  0
   13.6735    7.3738    0.0000 C   0  0
   12.9507    6.9608    0.0000 C   0  0
   12.2279    7.3738    0.0000 C   0  0
   11.5051    6.9608    0.0000 C   0  0
   10.7823    7.3738    0.0000 C   0  0
   10.0595    6.9608    0.0000 C   0  0
    9.3367    7.3738    0.0000 C   0  0
    8.6139    6.9608    0.0000 C   0  0
    7.8912    7.3738    0.0000 C   0  0
    7.1684    6.9608    0.0000 C   0  0
    6.4456    7.3738    0.0000 C   0  0
    5.7228    6.9608    0.0000 C   0  0
    5.0000    7.3738    0.0000 C   0  0
   19.2911   10.0299    0.0000 C   0  0
   18.5684    9.6159    0.0000 C   0  0
   17.8456   10.0299    0.0000 C   0  0
   17.1228    9.6159    0.0000 C   0  0
   16.4000   10.0299    0.0000 C   0  0
   15.6772   10.0299    0.0000 C   0  0
   14.9544    9.6159    0.0000 C   0  0
   14.2316   10.0299    0.0000 C   0  0
   13.5088   10.0299    0.0000 C   0  0
   12.7860    9.6159    0.0000 C   0  0
   12.0633   10.0299    0.0000 C   0  0
   11.3405   10.0299    0.0000 C   0  0
   10.6177    9.6159    0.0000 C   0  0
    9.8949   10.0299    0.0000 C   0  0
    9.1721   10.0299    0.0000 C   0  0
    8.4493    9.6159    0.0000 C   0  0
    7.7265   10.0299    0.0000 C   0  0
    7.0037    9.6159    0.0000 C   0  0
    6.2809   10.0299    0.0000 C   0  0
    5.5582    9.6159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010645

> <Synonyms>
LMGL03010645

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010645

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23373

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9298    7.3841    0.0000 C   0  0
   18.2093    6.9693    0.0000 C   0  0  1  0  0  0
   17.4891    7.3841    0.0000 C   0  0
   16.7686    6.9693    0.0000 O   0  0
   16.0485    7.3841    0.0000 C   0  0
   16.0485    8.2166    0.0000 O   0  0
   17.7930    6.2490    0.0000 O   0  0
   17.0727    5.8327    0.0000 C   0  0
   17.0727    5.0000    0.0000 O   0  0
   16.3526    6.2490    0.0000 C   0  0
   15.3282    6.9693    0.0000 C   0  0
   18.9298    8.2158    0.0000 O   0  0
   19.5179    8.8040    0.0000 C   0  0
   19.5179    9.6358    0.0000 C   0  0
   20.2383    8.3881    0.0000 O   0  0
   15.6267    5.8327    0.0000 C   0  0
   14.9008    6.2490    0.0000 C   0  0
   14.1749    5.8327    0.0000 C   0  0
   13.4490    6.2490    0.0000 C   0  0
   12.7230    5.8327    0.0000 C   0  0
   11.9971    6.2490    0.0000 C   0  0
   11.2712    5.8327    0.0000 C   0  0
   10.5453    5.8327    0.0000 C   0  0
    9.8193    6.2490    0.0000 C   0  0
    9.0934    5.8327    0.0000 C   0  0
    8.3675    6.2490    0.0000 C   0  0
    7.6416    5.8327    0.0000 C   0  0
    6.9156    6.2490    0.0000 C   0  0
    6.1897    5.8327    0.0000 C   0  0
    5.4638    6.2490    0.0000 C   0  0
   14.6024    7.3841    0.0000 C   0  0
   13.8764    6.9693    0.0000 C   0  0
   13.1505    7.3841    0.0000 C   0  0
   12.4246    6.9693    0.0000 C   0  0
   11.6987    7.3841    0.0000 C   0  0
   10.9727    6.9693    0.0000 C   0  0
   10.2468    7.3841    0.0000 C   0  0
    9.5209    6.9693    0.0000 C   0  0
    8.7950    7.3841    0.0000 C   0  0
    8.0690    6.9693    0.0000 C   0  0
    7.3431    7.3841    0.0000 C   0  0
    6.6172    6.9693    0.0000 C   0  0
    5.8913    7.3841    0.0000 C   0  0
    5.1653    6.9693    0.0000 C   0  0
   18.7926   10.0517    0.0000 C   0  0
   18.0666    9.6359    0.0000 C   0  0
   17.3407   10.0517    0.0000 C   0  0
   16.6148    9.6359    0.0000 C   0  0
   15.8889   10.0517    0.0000 C   0  0
   15.1629   10.0517    0.0000 C   0  0
   14.4370    9.6359    0.0000 C   0  0
   13.7111   10.0517    0.0000 C   0  0
   12.9852   10.0517    0.0000 C   0  0
   12.2592    9.6359    0.0000 C   0  0
   11.5333   10.0517    0.0000 C   0  0
   10.8074   10.0517    0.0000 C   0  0
   10.0815    9.6359    0.0000 C   0  0
    9.3555   10.0517    0.0000 C   0  0
    8.6296   10.0517    0.0000 C   0  0
    7.9037    9.6359    0.0000 C   0  0
    7.1778   10.0517    0.0000 C   0  0
    6.4518   10.0517    0.0000 C   0  0
    5.7259    9.6359    0.0000 C   0  0
    5.0000   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010646

> <Synonyms>
LMGL03010646

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010646

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23374

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9296    7.3840    0.0000 C   0  0
   18.2091    6.9692    0.0000 C   0  0  1  0  0  0
   17.4889    7.3840    0.0000 C   0  0
   16.7685    6.9692    0.0000 O   0  0
   16.0483    7.3840    0.0000 C   0  0
   16.0483    8.2165    0.0000 O   0  0
   17.7928    6.2490    0.0000 O   0  0
   17.0726    5.8327    0.0000 C   0  0
   17.0726    5.0000    0.0000 O   0  0
   16.3524    6.2490    0.0000 C   0  0
   15.3280    6.9692    0.0000 C   0  0
   18.9296    8.2158    0.0000 O   0  0
   19.5177    8.8040    0.0000 C   0  0
   19.5177    9.6358    0.0000 C   0  0
   20.2380    8.3880    0.0000 O   0  0
   15.6266    5.8327    0.0000 C   0  0
   14.9007    6.2490    0.0000 C   0  0
   14.1747    5.8327    0.0000 C   0  0
   13.4488    6.2490    0.0000 C   0  0
   12.7229    5.8327    0.0000 C   0  0
   11.9970    6.2490    0.0000 C   0  0
   11.2711    5.8327    0.0000 C   0  0
   10.5452    6.2490    0.0000 C   0  0
    9.8193    5.8327    0.0000 C   0  0
    9.0933    6.2490    0.0000 C   0  0
    8.3674    5.8327    0.0000 C   0  0
    7.6415    6.2490    0.0000 C   0  0
    6.9156    5.8327    0.0000 C   0  0
    6.1897    6.2490    0.0000 C   0  0
    5.4638    5.8327    0.0000 C   0  0
   14.6022    7.3840    0.0000 C   0  0
   13.8763    6.9692    0.0000 C   0  0
   13.1504    7.3840    0.0000 C   0  0
   12.4245    6.9692    0.0000 C   0  0
   11.6986    7.3840    0.0000 C   0  0
   10.9727    6.9692    0.0000 C   0  0
   10.2467    7.3840    0.0000 C   0  0
    9.5208    7.3840    0.0000 C   0  0
    8.7949    6.9692    0.0000 C   0  0
    8.0690    7.3840    0.0000 C   0  0
    7.3431    6.9692    0.0000 C   0  0
    6.6172    7.3840    0.0000 C   0  0
    5.8913    6.9692    0.0000 C   0  0
    5.1653    7.3840    0.0000 C   0  0
   18.7924   10.0517    0.0000 C   0  0
   18.0665    9.6359    0.0000 C   0  0
   17.3405   10.0517    0.0000 C   0  0
   16.6146    9.6359    0.0000 C   0  0
   15.8887   10.0517    0.0000 C   0  0
   15.1628   10.0517    0.0000 C   0  0
   14.4369    9.6359    0.0000 C   0  0
   13.7110   10.0517    0.0000 C   0  0
   12.9851   10.0517    0.0000 C   0  0
   12.2591    9.6359    0.0000 C   0  0
   11.5332   10.0517    0.0000 C   0  0
   10.8073   10.0517    0.0000 C   0  0
   10.0814    9.6359    0.0000 C   0  0
    9.3555   10.0517    0.0000 C   0  0
    8.6296   10.0517    0.0000 C   0  0
    7.9037    9.6359    0.0000 C   0  0
    7.1777   10.0517    0.0000 C   0  0
    6.4518   10.0517    0.0000 C   0  0
    5.7259    9.6359    0.0000 C   0  0
    5.0000   10.0517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010647

> <Synonyms>
LMGL03010647

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010647

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23375

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9297    7.3840    0.0000 C   0  0
   18.2092    6.9693    0.0000 C   0  0  1  0  0  0
   17.4891    7.3840    0.0000 C   0  0
   16.7686    6.9693    0.0000 O   0  0
   16.0484    7.3840    0.0000 C   0  0
   16.0484    8.2165    0.0000 O   0  0
   17.7929    6.2490    0.0000 O   0  0
   17.0727    5.8327    0.0000 C   0  0
   17.0727    5.0000    0.0000 O   0  0
   16.3525    6.2490    0.0000 C   0  0
   15.3281    6.9693    0.0000 C   0  0
   18.9297    8.2158    0.0000 O   0  0
   19.5178    8.8040    0.0000 C   0  0
   19.5178    9.6358    0.0000 C   0  0
   20.2382    8.3880    0.0000 O   0  0
   15.6267    5.8327    0.0000 C   0  0
   14.9008    6.2490    0.0000 C   0  0
   14.1748    5.8327    0.0000 C   0  0
   13.4489    6.2490    0.0000 C   0  0
   12.7230    5.8327    0.0000 C   0  0
   11.9971    6.2490    0.0000 C   0  0
   11.2712    5.8327    0.0000 C   0  0
   10.5452    6.2490    0.0000 C   0  0
    9.8193    5.8327    0.0000 C   0  0
    9.0934    6.2490    0.0000 C   0  0
    8.3675    5.8327    0.0000 C   0  0
    7.6415    6.2490    0.0000 C   0  0
    6.9156    5.8327    0.0000 C   0  0
    6.1897    6.2490    0.0000 C   0  0
    5.4638    5.8327    0.0000 C   0  0
   14.6023    7.3840    0.0000 C   0  0
   13.8764    6.9693    0.0000 C   0  0
   13.1505    7.3840    0.0000 C   0  0
   12.4246    6.9693    0.0000 C   0  0
   11.6986    7.3840    0.0000 C   0  0
   10.9727    6.9693    0.0000 C   0  0
   10.2468    7.3840    0.0000 C   0  0
    9.5209    6.9693    0.0000 C   0  0
    8.7950    7.3840    0.0000 C   0  0
    8.0690    6.9693    0.0000 C   0  0
    7.3431    7.3840    0.0000 C   0  0
    6.6172    6.9693    0.0000 C   0  0
    5.8913    7.3840    0.0000 C   0  0
    5.1653    6.9693    0.0000 C   0  0
   18.7925   10.0517    0.0000 C   0  0
   18.0666    9.6359    0.0000 C   0  0
   17.3407    9.6359    0.0000 C   0  0
   16.6147   10.0517    0.0000 C   0  0
   15.8888    9.6359    0.0000 C   0  0
   15.1629    9.6359    0.0000 C   0  0
   14.4370   10.0517    0.0000 C   0  0
   13.7111    9.6359    0.0000 C   0  0
   12.9851    9.6359    0.0000 C   0  0
   12.2592   10.0517    0.0000 C   0  0
   11.5333    9.6359    0.0000 C   0  0
   10.8074    9.6359    0.0000 C   0  0
   10.0814   10.0517    0.0000 C   0  0
    9.3555    9.6359    0.0000 C   0  0
    8.6296    9.6359    0.0000 C   0  0
    7.9037   10.0517    0.0000 C   0  0
    7.1778    9.6359    0.0000 C   0  0
    6.4518    9.6359    0.0000 C   0  0
    5.7259   10.0517    0.0000 C   0  0
    5.0000    9.6359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010648

> <Synonyms>
LMGL03010648

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010648

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23376

> <Molecular_Formula>
C58H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   18.9924    7.3948    0.0000 C   0  0
   18.2687    6.9781    0.0000 C   0  0  1  0  0  0
   17.5453    7.3948    0.0000 C   0  0
   16.8216    6.9781    0.0000 O   0  0
   16.0981    7.3948    0.0000 C   0  0
   16.0981    8.2310    0.0000 O   0  0
   17.8505    6.2546    0.0000 O   0  0
   17.1270    5.8364    0.0000 C   0  0
   17.1270    5.0000    0.0000 O   0  0
   16.4036    6.2546    0.0000 C   0  0
   15.3746    6.9781    0.0000 C   0  0
   18.9924    8.2303    0.0000 O   0  0
   19.5832    8.8211    0.0000 C   0  0
   19.5832    9.6567    0.0000 C   0  0
   20.3068    8.4033    0.0000 O   0  0
   15.6745    5.8364    0.0000 C   0  0
   14.9453    6.2546    0.0000 C   0  0
   14.2161    5.8364    0.0000 C   0  0
   13.4869    6.2546    0.0000 C   0  0
   12.7577    5.8364    0.0000 C   0  0
   12.0286    6.2546    0.0000 C   0  0
   11.2994    5.8364    0.0000 C   0  0
   10.5702    5.8364    0.0000 C   0  0
    9.8410    6.2546    0.0000 C   0  0
    9.1118    5.8364    0.0000 C   0  0
    8.3826    6.2546    0.0000 C   0  0
    7.6534    5.8364    0.0000 C   0  0
    6.9242    6.2546    0.0000 C   0  0
    6.1951    5.8364    0.0000 C   0  0
   14.6455    7.3948    0.0000 C   0  0
   13.9163    6.9781    0.0000 C   0  0
   13.1872    7.3948    0.0000 C   0  0
   12.4580    6.9781    0.0000 C   0  0
   11.7288    7.3948    0.0000 C   0  0
   10.9996    6.9781    0.0000 C   0  0
   10.2704    7.3948    0.0000 C   0  0
    9.5412    7.3948    0.0000 C   0  0
    8.8120    6.9781    0.0000 C   0  0
    8.0828    7.3948    0.0000 C   0  0
    7.3537    6.9781    0.0000 C   0  0
    6.6245    7.3948    0.0000 C   0  0
    5.8953    6.9781    0.0000 C   0  0
    5.1661    7.3948    0.0000 C   0  0
   18.8546   10.0744    0.0000 C   0  0
   18.1254    9.6568    0.0000 C   0  0
   17.3962    9.6568    0.0000 C   0  0
   16.6670   10.0744    0.0000 C   0  0
   15.9378    9.6568    0.0000 C   0  0
   15.2086    9.6568    0.0000 C   0  0
   14.4794   10.0744    0.0000 C   0  0
   13.7503    9.6568    0.0000 C   0  0
   13.0211    9.6568    0.0000 C   0  0
   12.2919   10.0744    0.0000 C   0  0
   11.5627    9.6568    0.0000 C   0  0
   10.8335    9.6568    0.0000 C   0  0
   10.1043   10.0744    0.0000 C   0  0
    9.3751    9.6568    0.0000 C   0  0
    8.6459    9.6568    0.0000 C   0  0
    7.9168   10.0744    0.0000 C   0  0
    7.1876    9.6568    0.0000 C   0  0
    6.4584    9.6568    0.0000 C   0  0
    5.7292   10.0744    0.0000 C   0  0
    5.0000    9.6568    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010649

> <Synonyms>
LMGL03010649

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010649

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23377

> <Molecular_Formula>
C57H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
874.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1191    7.3688    0.0000 C   0  0
   19.4032    6.9567    0.0000 C   0  0  1  0  0  0
   18.6876    7.3688    0.0000 C   0  0
   17.9718    6.9567    0.0000 O   0  0
   17.2562    7.3688    0.0000 C   0  0
   17.2562    8.1960    0.0000 O   0  0
   18.9896    6.2410    0.0000 O   0  0
   18.2739    5.8274    0.0000 C   0  0
   18.2739    5.0000    0.0000 O   0  0
   17.5583    6.2410    0.0000 C   0  0
   16.5405    6.9567    0.0000 C   0  0
   20.1191    8.1953    0.0000 O   0  0
   20.7034    8.7797    0.0000 C   0  0
   20.7034    9.6062    0.0000 C   0  0
   21.4192    8.3664    0.0000 O   0  0
   16.8371    5.8274    0.0000 C   0  0
   16.1158    6.2410    0.0000 C   0  0
   15.3946    5.8274    0.0000 C   0  0
   14.6733    6.2410    0.0000 C   0  0
   13.9520    5.8274    0.0000 C   0  0
   13.2307    6.2410    0.0000 C   0  0
   12.5094    5.8274    0.0000 C   0  0
   11.7881    6.2410    0.0000 C   0  0
   11.0668    5.8274    0.0000 C   0  0
   10.3455    6.2410    0.0000 C   0  0
    9.6243    5.8274    0.0000 C   0  0
    8.9030    6.2410    0.0000 C   0  0
    8.1817    5.8274    0.0000 C   0  0
    7.4604    6.2410    0.0000 C   0  0
    6.7391    5.8274    0.0000 C   0  0
    6.0178    6.2410    0.0000 C   0  0
    5.2965    5.8274    0.0000 C   0  0
   15.8193    7.3688    0.0000 C   0  0
   15.0980    6.9567    0.0000 C   0  0
   14.3767    7.3688    0.0000 C   0  0
   13.6554    6.9567    0.0000 C   0  0
   12.9342    7.3688    0.0000 C   0  0
   12.2129    6.9567    0.0000 C   0  0
   11.4916    7.3688    0.0000 C   0  0
   10.7703    7.3688    0.0000 C   0  0
   10.0490    6.9567    0.0000 C   0  0
    9.3277    7.3688    0.0000 C   0  0
    8.6064    7.3688    0.0000 C   0  0
    7.8851    6.9567    0.0000 C   0  0
    7.1639    7.3688    0.0000 C   0  0
    6.4426    7.3688    0.0000 C   0  0
    5.7213    6.9567    0.0000 C   0  0
    5.0000    7.3688    0.0000 C   0  0
   19.9827   10.0195    0.0000 C   0  0
   19.2615    9.6063    0.0000 C   0  0
   18.5402   10.0195    0.0000 C   0  0
   17.8189    9.6063    0.0000 C   0  0
   17.0976   10.0195    0.0000 C   0  0
   16.3763    9.6063    0.0000 C   0  0
   15.6550   10.0195    0.0000 C   0  0
   14.9337    9.6063    0.0000 C   0  0
   14.2124   10.0195    0.0000 C   0  0
   13.4912    9.6063    0.0000 C   0  0
   12.7699   10.0195    0.0000 C   0  0
   12.0486    9.6063    0.0000 C   0  0
   11.3273   10.0195    0.0000 C   0  0
   10.6060    9.6063    0.0000 C   0  0
    9.8847   10.0195    0.0000 C   0  0
    9.1634    9.6063    0.0000 C   0  0
    8.4421   10.0195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010650

> <Synonyms>
LMGL03010650

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010650

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23378

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0870    7.3638    0.0000 C   0  0
   19.3727    6.9525    0.0000 C   0  0  1  0  0  0
   18.6586    7.3638    0.0000 C   0  0
   17.9443    6.9525    0.0000 O   0  0
   17.2302    7.3638    0.0000 C   0  0
   17.2302    8.1892    0.0000 O   0  0
   18.9599    6.2384    0.0000 O   0  0
   18.2458    5.8256    0.0000 C   0  0
   18.2458    5.0000    0.0000 O   0  0
   17.5317    6.2384    0.0000 C   0  0
   16.5160    6.9525    0.0000 C   0  0
   20.0870    8.1885    0.0000 O   0  0
   20.6701    8.7717    0.0000 C   0  0
   20.6701    9.5965    0.0000 C   0  0
   21.3844    8.3593    0.0000 O   0  0
   16.8120    5.8256    0.0000 C   0  0
   16.0923    6.2384    0.0000 C   0  0
   15.3725    5.8256    0.0000 C   0  0
   14.6528    6.2384    0.0000 C   0  0
   13.9330    5.8256    0.0000 C   0  0
   13.2132    6.2384    0.0000 C   0  0
   12.4935    5.8256    0.0000 C   0  0
   11.7737    6.2384    0.0000 C   0  0
   11.0540    5.8256    0.0000 C   0  0
   10.3342    6.2384    0.0000 C   0  0
    9.6145    5.8256    0.0000 C   0  0
    8.8947    6.2384    0.0000 C   0  0
    8.1749    5.8256    0.0000 C   0  0
    7.4552    6.2384    0.0000 C   0  0
    6.7354    5.8256    0.0000 C   0  0
    6.0157    6.2384    0.0000 C   0  0
    5.2959    5.8256    0.0000 C   0  0
   15.7964    7.3638    0.0000 C   0  0
   15.0766    6.9525    0.0000 C   0  0
   14.3569    7.3638    0.0000 C   0  0
   13.6371    6.9525    0.0000 C   0  0
   12.9173    7.3638    0.0000 C   0  0
   12.1976    6.9525    0.0000 C   0  0
   11.4778    7.3638    0.0000 C   0  0
   10.7581    7.3638    0.0000 C   0  0
   10.0383    6.9525    0.0000 C   0  0
    9.3185    7.3638    0.0000 C   0  0
    8.5988    7.3638    0.0000 C   0  0
    7.8790    6.9525    0.0000 C   0  0
    7.1593    7.3638    0.0000 C   0  0
    6.4395    6.9525    0.0000 C   0  0
    5.7198    7.3638    0.0000 C   0  0
    5.0000    6.9525    0.0000 C   0  0
   19.9510   10.0088    0.0000 C   0  0
   19.2312    9.5966    0.0000 C   0  0
   18.5115   10.0088    0.0000 C   0  0
   17.7917    9.5966    0.0000 C   0  0
   17.0719   10.0088    0.0000 C   0  0
   16.3522    9.5966    0.0000 C   0  0
   15.6324   10.0088    0.0000 C   0  0
   14.9127    9.5966    0.0000 C   0  0
   14.1929   10.0088    0.0000 C   0  0
   13.4732    9.5966    0.0000 C   0  0
   12.7534   10.0088    0.0000 C   0  0
   12.0336    9.5966    0.0000 C   0  0
   11.3139   10.0088    0.0000 C   0  0
   10.5941    9.5966    0.0000 C   0  0
    9.8744   10.0088    0.0000 C   0  0
    9.1546    9.5966    0.0000 C   0  0
    8.4348   10.0088    0.0000 C   0  0
    7.7151    9.5966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010652

> <Synonyms>
LMGL03010652

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010652

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23379

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2129    7.3835    0.0000 C   0  0
   19.4926    6.9688    0.0000 C   0  0  1  0  0  0
   18.7726    7.3835    0.0000 C   0  0
   18.0523    6.9688    0.0000 O   0  0
   17.3323    7.3835    0.0000 C   0  0
   17.3323    8.2158    0.0000 O   0  0
   19.0764    6.2487    0.0000 O   0  0
   18.3563    5.8325    0.0000 C   0  0
   18.3563    5.0000    0.0000 O   0  0
   17.6363    6.2487    0.0000 C   0  0
   16.6121    6.9688    0.0000 C   0  0
   20.2129    8.2151    0.0000 O   0  0
   20.8009    8.8032    0.0000 C   0  0
   20.8009    9.6348    0.0000 C   0  0
   21.5211    8.3873    0.0000 O   0  0
   16.9106    5.8325    0.0000 C   0  0
   16.1848    6.2487    0.0000 C   0  0
   15.4591    5.8325    0.0000 C   0  0
   14.7333    6.2487    0.0000 C   0  0
   14.0075    5.8325    0.0000 C   0  0
   13.2818    6.2487    0.0000 C   0  0
   12.5560    5.8325    0.0000 C   0  0
   11.8302    5.8325    0.0000 C   0  0
   11.1045    6.2487    0.0000 C   0  0
   10.3787    5.8325    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    6.2487    0.0000 C   0  0
    8.2014    5.8325    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   15.8865    7.3835    0.0000 C   0  0
   15.1607    6.9688    0.0000 C   0  0
   14.4349    7.3835    0.0000 C   0  0
   13.7092    6.9688    0.0000 C   0  0
   12.9834    7.3835    0.0000 C   0  0
   12.2576    6.9688    0.0000 C   0  0
   11.5319    7.3835    0.0000 C   0  0
   10.8061    7.3835    0.0000 C   0  0
   10.0804    6.9688    0.0000 C   0  0
    9.3546    7.3835    0.0000 C   0  0
    8.6288    7.3835    0.0000 C   0  0
    7.9031    6.9688    0.0000 C   0  0
    7.1773    7.3835    0.0000 C   0  0
    6.4515    7.3835    0.0000 C   0  0
    5.7258    6.9688    0.0000 C   0  0
    5.0000    7.3835    0.0000 C   0  0
   20.0757   10.0506    0.0000 C   0  0
   19.3500    9.6349    0.0000 C   0  0
   18.6242   10.0506    0.0000 C   0  0
   17.8984    9.6349    0.0000 C   0  0
   17.1727   10.0506    0.0000 C   0  0
   16.4469    9.6349    0.0000 C   0  0
   15.7212   10.0506    0.0000 C   0  0
   14.9954    9.6349    0.0000 C   0  0
   14.2696   10.0506    0.0000 C   0  0
   13.5439    9.6349    0.0000 C   0  0
   12.8181   10.0506    0.0000 C   0  0
   12.0923    9.6349    0.0000 C   0  0
   11.3666   10.0506    0.0000 C   0  0
   10.6408    9.6349    0.0000 C   0  0
    9.9150   10.0506    0.0000 C   0  0
    9.1893    9.6349    0.0000 C   0  0
    8.4635   10.0506    0.0000 C   0  0
    7.7377    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010653

> <Synonyms>
LMGL03010653

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010653

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23380

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5735    7.3733    0.0000 C   0  0
   19.8563    6.9604    0.0000 C   0  0  1  0  0  0
   19.1393    7.3733    0.0000 C   0  0
   18.4221    6.9604    0.0000 O   0  0
   17.7051    7.3733    0.0000 C   0  0
   17.7051    8.2021    0.0000 O   0  0
   19.4418    6.2434    0.0000 O   0  0
   18.7248    5.8290    0.0000 C   0  0
   18.7248    5.0000    0.0000 O   0  0
   18.0078    6.2434    0.0000 C   0  0
   16.9881    6.9604    0.0000 C   0  0
   20.5735    8.2014    0.0000 O   0  0
   21.1590    8.7870    0.0000 C   0  0
   21.1590    9.6150    0.0000 C   0  0
   21.8761    8.3728    0.0000 O   0  0
   17.2853    5.8290    0.0000 C   0  0
   16.5626    6.2434    0.0000 C   0  0
   15.8400    5.8290    0.0000 C   0  0
   15.1173    6.2434    0.0000 C   0  0
   14.3946    5.8290    0.0000 C   0  0
   13.6720    6.2434    0.0000 C   0  0
   12.9493    5.8290    0.0000 C   0  0
   12.2266    6.2434    0.0000 C   0  0
   11.5040    5.8290    0.0000 C   0  0
   10.7813    5.8290    0.0000 C   0  0
   10.0586    6.2434    0.0000 C   0  0
    9.3360    5.8290    0.0000 C   0  0
    8.6133    6.2434    0.0000 C   0  0
    7.8907    5.8290    0.0000 C   0  0
    7.1680    6.2434    0.0000 C   0  0
    6.4453    5.8290    0.0000 C   0  0
    5.7227    6.2434    0.0000 C   0  0
    5.0000    5.8290    0.0000 C   0  0
   16.2655    7.3733    0.0000 C   0  0
   15.5429    6.9604    0.0000 C   0  0
   14.8202    7.3733    0.0000 C   0  0
   14.0975    6.9604    0.0000 C   0  0
   13.3749    7.3733    0.0000 C   0  0
   12.6522    6.9604    0.0000 C   0  0
   11.9295    7.3733    0.0000 C   0  0
   11.2069    7.3733    0.0000 C   0  0
   10.4842    6.9604    0.0000 C   0  0
    9.7615    7.3733    0.0000 C   0  0
    9.0389    7.3733    0.0000 C   0  0
    8.3162    6.9604    0.0000 C   0  0
    7.5936    7.3733    0.0000 C   0  0
    6.8709    6.9604    0.0000 C   0  0
    6.1482    7.3733    0.0000 C   0  0
   20.4369   10.0290    0.0000 C   0  0
   19.7142    9.6151    0.0000 C   0  0
   18.9916   10.0290    0.0000 C   0  0
   18.2689    9.6151    0.0000 C   0  0
   17.5462   10.0290    0.0000 C   0  0
   16.8236    9.6151    0.0000 C   0  0
   16.1009   10.0290    0.0000 C   0  0
   15.3783    9.6151    0.0000 C   0  0
   14.6556   10.0290    0.0000 C   0  0
   13.9329   10.0290    0.0000 C   0  0
   13.2103    9.6151    0.0000 C   0  0
   12.4876   10.0290    0.0000 C   0  0
   11.7649    9.6151    0.0000 C   0  0
   11.0423   10.0290    0.0000 C   0  0
   10.3196    9.6151    0.0000 C   0  0
    9.5969   10.0290    0.0000 C   0  0
    8.8743    9.6151    0.0000 C   0  0
    8.1516   10.0290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010654

> <Synonyms>
LMGL03010654

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010654

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23381

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0872    7.3638    0.0000 C   0  0
   19.3728    6.9526    0.0000 C   0  0  1  0  0  0
   18.6587    7.3638    0.0000 C   0  0
   17.9444    6.9526    0.0000 O   0  0
   17.2303    7.3638    0.0000 C   0  0
   17.2303    8.1893    0.0000 O   0  0
   18.9600    6.2384    0.0000 O   0  0
   18.2459    5.8256    0.0000 C   0  0
   18.2459    5.0000    0.0000 O   0  0
   17.5318    6.2384    0.0000 C   0  0
   16.5161    6.9526    0.0000 C   0  0
   20.0872    8.1886    0.0000 O   0  0
   20.6703    8.7718    0.0000 C   0  0
   20.6703    9.5965    0.0000 C   0  0
   21.3845    8.3593    0.0000 O   0  0
   16.8121    5.8256    0.0000 C   0  0
   16.0924    6.2384    0.0000 C   0  0
   15.3726    5.8256    0.0000 C   0  0
   14.6528    6.2384    0.0000 C   0  0
   13.9331    5.8256    0.0000 C   0  0
   13.2133    6.2384    0.0000 C   0  0
   12.4936    5.8256    0.0000 C   0  0
   11.7738    6.2384    0.0000 C   0  0
   11.0540    5.8256    0.0000 C   0  0
   10.3343    6.2384    0.0000 C   0  0
    9.6145    5.8256    0.0000 C   0  0
    8.8947    6.2384    0.0000 C   0  0
    8.1750    5.8256    0.0000 C   0  0
    7.4552    6.2384    0.0000 C   0  0
    6.7354    5.8256    0.0000 C   0  0
    6.0157    6.2384    0.0000 C   0  0
    5.2959    5.8256    0.0000 C   0  0
   15.7965    7.3638    0.0000 C   0  0
   15.0767    6.9526    0.0000 C   0  0
   14.3569    7.3638    0.0000 C   0  0
   13.6372    6.9526    0.0000 C   0  0
   12.9174    7.3638    0.0000 C   0  0
   12.1976    6.9526    0.0000 C   0  0
   11.4779    7.3638    0.0000 C   0  0
   10.7581    7.3638    0.0000 C   0  0
   10.0384    6.9526    0.0000 C   0  0
    9.3186    7.3638    0.0000 C   0  0
    8.5988    6.9526    0.0000 C   0  0
    7.8791    7.3638    0.0000 C   0  0
    7.1593    6.9526    0.0000 C   0  0
    6.4395    7.3638    0.0000 C   0  0
    5.7198    6.9526    0.0000 C   0  0
    5.0000    7.3638    0.0000 C   0  0
   19.9511   10.0089    0.0000 C   0  0
   19.2313    9.5966    0.0000 C   0  0
   18.5116   10.0089    0.0000 C   0  0
   17.7918    9.5966    0.0000 C   0  0
   17.0721   10.0089    0.0000 C   0  0
   16.3523    9.5966    0.0000 C   0  0
   15.6325   10.0089    0.0000 C   0  0
   14.9128    9.5966    0.0000 C   0  0
   14.1930   10.0089    0.0000 C   0  0
   13.4732   10.0089    0.0000 C   0  0
   12.7535    9.5966    0.0000 C   0  0
   12.0337   10.0089    0.0000 C   0  0
   11.3139    9.5966    0.0000 C   0  0
   10.5942   10.0089    0.0000 C   0  0
    9.8744    9.5966    0.0000 C   0  0
    9.1546   10.0089    0.0000 C   0  0
    8.4349    9.5966    0.0000 C   0  0
    7.7151   10.0089    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010656

> <Synonyms>
LMGL03010656

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010656

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23382

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2131    7.3836    0.0000 C   0  0
   19.4927    6.9689    0.0000 C   0  0  1  0  0  0
   18.7727    7.3836    0.0000 C   0  0
   18.0524    6.9689    0.0000 O   0  0
   17.3324    7.3836    0.0000 C   0  0
   17.3324    8.2159    0.0000 O   0  0
   19.0765    6.2487    0.0000 O   0  0
   18.3564    5.8325    0.0000 C   0  0
   18.3564    5.0000    0.0000 O   0  0
   17.6364    6.2487    0.0000 C   0  0
   16.6122    6.9689    0.0000 C   0  0
   20.2131    8.2152    0.0000 O   0  0
   20.8010    8.8032    0.0000 C   0  0
   20.8010    9.6349    0.0000 C   0  0
   21.5213    8.3873    0.0000 O   0  0
   16.9107    5.8325    0.0000 C   0  0
   16.1849    6.2487    0.0000 C   0  0
   15.4592    5.8325    0.0000 C   0  0
   14.7334    6.2487    0.0000 C   0  0
   14.0076    5.8325    0.0000 C   0  0
   13.2819    6.2487    0.0000 C   0  0
   12.5561    5.8325    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1045    6.2487    0.0000 C   0  0
   10.3788    5.8325    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    6.2487    0.0000 C   0  0
    8.2015    5.8325    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   15.8866    7.3836    0.0000 C   0  0
   15.1608    6.9689    0.0000 C   0  0
   14.4350    7.3836    0.0000 C   0  0
   13.7093    6.9689    0.0000 C   0  0
   12.9835    7.3836    0.0000 C   0  0
   12.2577    6.9689    0.0000 C   0  0
   11.5319    7.3836    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    6.9689    0.0000 C   0  0
    9.3546    7.3836    0.0000 C   0  0
    8.6289    7.3836    0.0000 C   0  0
    7.9031    6.9689    0.0000 C   0  0
    7.1773    7.3836    0.0000 C   0  0
    6.4515    6.9689    0.0000 C   0  0
    5.7258    7.3836    0.0000 C   0  0
    5.0000    6.9689    0.0000 C   0  0
   20.0759   10.0507    0.0000 C   0  0
   19.3501    9.6350    0.0000 C   0  0
   18.6243   10.0507    0.0000 C   0  0
   17.8986    9.6350    0.0000 C   0  0
   17.1728   10.0507    0.0000 C   0  0
   16.4470    9.6350    0.0000 C   0  0
   15.7213   10.0507    0.0000 C   0  0
   14.9955    9.6350    0.0000 C   0  0
   14.2697   10.0507    0.0000 C   0  0
   13.5439   10.0507    0.0000 C   0  0
   12.8182    9.6350    0.0000 C   0  0
   12.0924   10.0507    0.0000 C   0  0
   11.3666    9.6350    0.0000 C   0  0
   10.6409   10.0507    0.0000 C   0  0
    9.9151    9.6350    0.0000 C   0  0
    9.1893   10.0507    0.0000 C   0  0
    8.4635    9.6350    0.0000 C   0  0
    7.7378   10.0507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010657

> <Synonyms>
LMGL03010657

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010657

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23383

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5739    7.3734    0.0000 C   0  0
   19.8566    6.9605    0.0000 C   0  0  1  0  0  0
   19.1396    7.3734    0.0000 C   0  0
   18.4224    6.9605    0.0000 O   0  0
   17.7054    7.3734    0.0000 C   0  0
   17.7054    8.2022    0.0000 O   0  0
   19.4422    6.2434    0.0000 O   0  0
   18.7251    5.8290    0.0000 C   0  0
   18.7251    5.0000    0.0000 O   0  0
   18.0081    6.2434    0.0000 C   0  0
   16.9884    6.9605    0.0000 C   0  0
   20.5739    8.2015    0.0000 O   0  0
   21.1593    8.7870    0.0000 C   0  0
   21.1593    9.6151    0.0000 C   0  0
   21.8765    8.3729    0.0000 O   0  0
   17.2856    5.8290    0.0000 C   0  0
   16.5629    6.2434    0.0000 C   0  0
   15.8402    5.8290    0.0000 C   0  0
   15.1175    6.2434    0.0000 C   0  0
   14.3948    5.8290    0.0000 C   0  0
   13.6722    6.2434    0.0000 C   0  0
   12.9495    5.8290    0.0000 C   0  0
   12.2268    6.2434    0.0000 C   0  0
   11.5041    5.8290    0.0000 C   0  0
   10.7814    5.8290    0.0000 C   0  0
   10.0588    6.2434    0.0000 C   0  0
    9.3361    5.8290    0.0000 C   0  0
    8.6134    5.8290    0.0000 C   0  0
    7.8907    6.2434    0.0000 C   0  0
    7.1680    5.8290    0.0000 C   0  0
    6.4454    6.2434    0.0000 C   0  0
    5.7227    5.8290    0.0000 C   0  0
    5.0000    6.2434    0.0000 C   0  0
   16.2658    7.3734    0.0000 C   0  0
   15.5431    6.9605    0.0000 C   0  0
   14.8204    7.3734    0.0000 C   0  0
   14.0977    6.9605    0.0000 C   0  0
   13.3751    7.3734    0.0000 C   0  0
   12.6524    6.9605    0.0000 C   0  0
   11.9297    7.3734    0.0000 C   0  0
   11.2070    6.9605    0.0000 C   0  0
   10.4843    7.3734    0.0000 C   0  0
    9.7617    6.9605    0.0000 C   0  0
    9.0390    7.3734    0.0000 C   0  0
    8.3163    6.9605    0.0000 C   0  0
    7.5936    7.3734    0.0000 C   0  0
    6.8709    6.9605    0.0000 C   0  0
    6.1483    7.3734    0.0000 C   0  0
   20.4373   10.0292    0.0000 C   0  0
   19.7146    9.6152    0.0000 C   0  0
   18.9919   10.0292    0.0000 C   0  0
   18.2692    9.6152    0.0000 C   0  0
   17.5465   10.0292    0.0000 C   0  0
   16.8239    9.6152    0.0000 C   0  0
   16.1012   10.0292    0.0000 C   0  0
   15.3785    9.6152    0.0000 C   0  0
   14.6558   10.0292    0.0000 C   0  0
   13.9331   10.0292    0.0000 C   0  0
   13.2105    9.6152    0.0000 C   0  0
   12.4878   10.0292    0.0000 C   0  0
   11.7651   10.0292    0.0000 C   0  0
   11.0424    9.6152    0.0000 C   0  0
   10.3197   10.0292    0.0000 C   0  0
    9.5970    9.6152    0.0000 C   0  0
    8.8744   10.0292    0.0000 C   0  0
    8.1517    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010658

> <Synonyms>
LMGL03010658

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010658

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23384

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5736    7.3734    0.0000 C   0  0
   19.8564    6.9604    0.0000 C   0  0  1  0  0  0
   19.1394    7.3734    0.0000 C   0  0
   18.4222    6.9604    0.0000 O   0  0
   17.7052    7.3734    0.0000 C   0  0
   17.7052    8.2021    0.0000 O   0  0
   19.4420    6.2434    0.0000 O   0  0
   18.7249    5.8290    0.0000 C   0  0
   18.7249    5.0000    0.0000 O   0  0
   18.0080    6.2434    0.0000 C   0  0
   16.9882    6.9604    0.0000 C   0  0
   20.5736    8.2014    0.0000 O   0  0
   21.1591    8.7870    0.0000 C   0  0
   21.1591    9.6151    0.0000 C   0  0
   21.8763    8.3729    0.0000 O   0  0
   17.2854    5.8290    0.0000 C   0  0
   16.5627    6.2434    0.0000 C   0  0
   15.8401    5.8290    0.0000 C   0  0
   15.1174    6.2434    0.0000 C   0  0
   14.3947    5.8290    0.0000 C   0  0
   13.6720    6.2434    0.0000 C   0  0
   12.9494    5.8290    0.0000 C   0  0
   12.2267    6.2434    0.0000 C   0  0
   11.5040    5.8290    0.0000 C   0  0
   10.7814    5.8290    0.0000 C   0  0
   10.0587    6.2434    0.0000 C   0  0
    9.3360    5.8290    0.0000 C   0  0
    8.6134    6.2434    0.0000 C   0  0
    7.8907    5.8290    0.0000 C   0  0
    7.1680    6.2434    0.0000 C   0  0
    6.4453    5.8290    0.0000 C   0  0
    5.7227    6.2434    0.0000 C   0  0
    5.0000    5.8290    0.0000 C   0  0
   16.2656    7.3734    0.0000 C   0  0
   15.5430    6.9604    0.0000 C   0  0
   14.8203    7.3734    0.0000 C   0  0
   14.0976    6.9604    0.0000 C   0  0
   13.3749    7.3734    0.0000 C   0  0
   12.6523    6.9604    0.0000 C   0  0
   11.9296    7.3734    0.0000 C   0  0
   11.2069    7.3734    0.0000 C   0  0
   10.4843    6.9604    0.0000 C   0  0
    9.7616    7.3734    0.0000 C   0  0
    9.0389    6.9604    0.0000 C   0  0
    8.3163    7.3734    0.0000 C   0  0
    7.5936    6.9604    0.0000 C   0  0
    6.8709    7.3734    0.0000 C   0  0
    6.1482    6.9604    0.0000 C   0  0
   20.4370   10.0291    0.0000 C   0  0
   19.7144    9.6152    0.0000 C   0  0
   18.9917   10.0291    0.0000 C   0  0
   18.2690    9.6152    0.0000 C   0  0
   17.5464   10.0291    0.0000 C   0  0
   16.8237    9.6152    0.0000 C   0  0
   16.1010   10.0291    0.0000 C   0  0
   15.3783    9.6152    0.0000 C   0  0
   14.6557   10.0291    0.0000 C   0  0
   13.9330   10.0291    0.0000 C   0  0
   13.2103    9.6152    0.0000 C   0  0
   12.4877   10.0291    0.0000 C   0  0
   11.7650   10.0291    0.0000 C   0  0
   11.0423    9.6152    0.0000 C   0  0
   10.3197   10.0291    0.0000 C   0  0
    9.5970    9.6152    0.0000 C   0  0
    8.8743   10.0291    0.0000 C   0  0
    8.1516    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010659

> <Synonyms>
LMGL03010659

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010659

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23385

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5734    7.3733    0.0000 C   0  0
   19.8562    6.9604    0.0000 C   0  0  1  0  0  0
   19.1393    7.3733    0.0000 C   0  0
   18.4220    6.9604    0.0000 O   0  0
   17.7051    7.3733    0.0000 C   0  0
   17.7051    8.2021    0.0000 O   0  0
   19.4418    6.2434    0.0000 O   0  0
   18.7247    5.8290    0.0000 C   0  0
   18.7247    5.0000    0.0000 O   0  0
   18.0078    6.2434    0.0000 C   0  0
   16.9880    6.9604    0.0000 C   0  0
   20.5734    8.2014    0.0000 O   0  0
   21.1589    8.7869    0.0000 C   0  0
   21.1589    9.6150    0.0000 C   0  0
   21.8760    8.3728    0.0000 O   0  0
   17.2852    5.8290    0.0000 C   0  0
   16.5626    6.2434    0.0000 C   0  0
   15.8399    5.8290    0.0000 C   0  0
   15.1172    6.2434    0.0000 C   0  0
   14.3946    5.8290    0.0000 C   0  0
   13.6719    6.2434    0.0000 C   0  0
   12.9493    5.8290    0.0000 C   0  0
   12.2266    6.2434    0.0000 C   0  0
   11.5039    5.8290    0.0000 C   0  0
   10.7813    6.2434    0.0000 C   0  0
   10.0586    5.8290    0.0000 C   0  0
    9.3360    6.2434    0.0000 C   0  0
    8.6133    5.8290    0.0000 C   0  0
    7.8906    6.2434    0.0000 C   0  0
    7.1680    5.8290    0.0000 C   0  0
    6.4453    6.2434    0.0000 C   0  0
    5.7227    5.8290    0.0000 C   0  0
    5.0000    6.2434    0.0000 C   0  0
   16.2655    7.3733    0.0000 C   0  0
   15.5428    6.9604    0.0000 C   0  0
   14.8202    7.3733    0.0000 C   0  0
   14.0975    6.9604    0.0000 C   0  0
   13.3748    7.3733    0.0000 C   0  0
   12.6522    6.9604    0.0000 C   0  0
   11.9295    7.3733    0.0000 C   0  0
   11.2069    7.3733    0.0000 C   0  0
   10.4842    6.9604    0.0000 C   0  0
    9.7615    7.3733    0.0000 C   0  0
    9.0389    7.3733    0.0000 C   0  0
    8.3162    6.9604    0.0000 C   0  0
    7.5935    7.3733    0.0000 C   0  0
    6.8709    6.9604    0.0000 C   0  0
    6.1482    7.3733    0.0000 C   0  0
   20.4368   10.0290    0.0000 C   0  0
   19.7142    9.6151    0.0000 C   0  0
   18.9915   10.0290    0.0000 C   0  0
   18.2688    9.6151    0.0000 C   0  0
   17.5462   10.0290    0.0000 C   0  0
   16.8235    9.6151    0.0000 C   0  0
   16.1009   10.0290    0.0000 C   0  0
   15.3782    9.6151    0.0000 C   0  0
   14.6555   10.0290    0.0000 C   0  0
   13.9329   10.0290    0.0000 C   0  0
   13.2102    9.6151    0.0000 C   0  0
   12.4876   10.0290    0.0000 C   0  0
   11.7649   10.0290    0.0000 C   0  0
   11.0422    9.6151    0.0000 C   0  0
   10.3196   10.0290    0.0000 C   0  0
    9.5969    9.6151    0.0000 C   0  0
    8.8743   10.0290    0.0000 C   0  0
    8.1516    9.6151    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010660

> <Synonyms>
LMGL03010660

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010660

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23386

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0873    7.3638    0.0000 C   0  0
   19.3729    6.9526    0.0000 C   0  0  1  0  0  0
   18.6589    7.3638    0.0000 C   0  0
   17.9445    6.9526    0.0000 O   0  0
   17.2304    7.3638    0.0000 C   0  0
   17.2304    8.1893    0.0000 O   0  0
   18.9602    6.2384    0.0000 O   0  0
   18.2460    5.8256    0.0000 C   0  0
   18.2460    5.0000    0.0000 O   0  0
   17.5319    6.2384    0.0000 C   0  0
   16.5162    6.9526    0.0000 C   0  0
   20.0873    8.1886    0.0000 O   0  0
   20.6704    8.7718    0.0000 C   0  0
   20.6704    9.5965    0.0000 C   0  0
   21.3847    8.3593    0.0000 O   0  0
   16.8122    5.8256    0.0000 C   0  0
   16.0925    6.2384    0.0000 C   0  0
   15.3727    5.8256    0.0000 C   0  0
   14.6529    6.2384    0.0000 C   0  0
   13.9332    5.8256    0.0000 C   0  0
   13.2134    6.2384    0.0000 C   0  0
   12.4936    5.8256    0.0000 C   0  0
   11.7738    6.2384    0.0000 C   0  0
   11.0541    5.8256    0.0000 C   0  0
   10.3343    6.2384    0.0000 C   0  0
    9.6145    5.8256    0.0000 C   0  0
    8.8948    6.2384    0.0000 C   0  0
    8.1750    5.8256    0.0000 C   0  0
    7.4552    6.2384    0.0000 C   0  0
    6.7354    5.8256    0.0000 C   0  0
    6.0157    6.2384    0.0000 C   0  0
    5.2959    5.8256    0.0000 C   0  0
   15.7966    7.3638    0.0000 C   0  0
   15.0768    6.9526    0.0000 C   0  0
   14.3570    7.3638    0.0000 C   0  0
   13.6373    6.9526    0.0000 C   0  0
   12.9175    7.3638    0.0000 C   0  0
   12.1977    6.9526    0.0000 C   0  0
   11.4779    7.3638    0.0000 C   0  0
   10.7582    6.9526    0.0000 C   0  0
   10.0384    7.3638    0.0000 C   0  0
    9.3186    6.9526    0.0000 C   0  0
    8.5989    7.3638    0.0000 C   0  0
    7.8791    6.9526    0.0000 C   0  0
    7.1593    7.3638    0.0000 C   0  0
    6.4395    6.9526    0.0000 C   0  0
    5.7198    7.3638    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
   19.9513   10.0089    0.0000 C   0  0
   19.2315    9.5966    0.0000 C   0  0
   18.5117   10.0089    0.0000 C   0  0
   17.7919    9.5966    0.0000 C   0  0
   17.0722   10.0089    0.0000 C   0  0
   16.3524    9.5966    0.0000 C   0  0
   15.6326   10.0089    0.0000 C   0  0
   14.9129    9.5966    0.0000 C   0  0
   14.1931   10.0089    0.0000 C   0  0
   13.4733   10.0089    0.0000 C   0  0
   12.7535    9.5966    0.0000 C   0  0
   12.0338   10.0089    0.0000 C   0  0
   11.3140   10.0089    0.0000 C   0  0
   10.5942    9.5966    0.0000 C   0  0
    9.8745   10.0089    0.0000 C   0  0
    9.1547    9.5966    0.0000 C   0  0
    8.4349   10.0089    0.0000 C   0  0
    7.7151    9.5966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010661

> <Synonyms>
LMGL03010661

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010661

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23387

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2132    7.3836    0.0000 C   0  0
   19.4929    6.9689    0.0000 C   0  0  1  0  0  0
   18.7728    7.3836    0.0000 C   0  0
   18.0525    6.9689    0.0000 O   0  0
   17.3325    7.3836    0.0000 C   0  0
   17.3325    8.2159    0.0000 O   0  0
   19.0767    6.2487    0.0000 O   0  0
   18.3565    5.8325    0.0000 C   0  0
   18.3565    5.0000    0.0000 O   0  0
   17.6365    6.2487    0.0000 C   0  0
   16.6123    6.9689    0.0000 C   0  0
   20.2132    8.2152    0.0000 O   0  0
   20.8012    8.8033    0.0000 C   0  0
   20.8012    9.6349    0.0000 C   0  0
   21.5214    8.3874    0.0000 O   0  0
   16.9108    5.8325    0.0000 C   0  0
   16.1850    6.2487    0.0000 C   0  0
   15.4593    5.8325    0.0000 C   0  0
   14.7335    6.2487    0.0000 C   0  0
   14.0077    5.8325    0.0000 C   0  0
   13.2819    6.2487    0.0000 C   0  0
   12.5562    5.8325    0.0000 C   0  0
   11.8304    5.8325    0.0000 C   0  0
   11.1046    6.2487    0.0000 C   0  0
   10.3788    5.8325    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9273    6.2487    0.0000 C   0  0
    8.2015    5.8325    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0242    5.8325    0.0000 C   0  0
   15.8867    7.3836    0.0000 C   0  0
   15.1609    6.9689    0.0000 C   0  0
   14.4351    7.3836    0.0000 C   0  0
   13.7093    6.9689    0.0000 C   0  0
   12.9836    7.3836    0.0000 C   0  0
   12.2578    6.9689    0.0000 C   0  0
   11.5320    7.3836    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    6.9689    0.0000 C   0  0
    9.3547    7.3836    0.0000 C   0  0
    8.6289    6.9689    0.0000 C   0  0
    7.9031    7.3836    0.0000 C   0  0
    7.1773    6.9689    0.0000 C   0  0
    6.4516    7.3836    0.0000 C   0  0
    5.7258    6.9689    0.0000 C   0  0
    5.0000    7.3836    0.0000 C   0  0
   20.0760   10.0507    0.0000 C   0  0
   19.3502    9.6350    0.0000 C   0  0
   18.6245   10.0507    0.0000 C   0  0
   17.8987    9.6350    0.0000 C   0  0
   17.1729   10.0507    0.0000 C   0  0
   16.4471    9.6350    0.0000 C   0  0
   15.7214   10.0507    0.0000 C   0  0
   14.9956    9.6350    0.0000 C   0  0
   14.2698   10.0507    0.0000 C   0  0
   13.5440   10.0507    0.0000 C   0  0
   12.8182    9.6350    0.0000 C   0  0
   12.0925   10.0507    0.0000 C   0  0
   11.3667   10.0507    0.0000 C   0  0
   10.6409    9.6350    0.0000 C   0  0
    9.9151   10.0507    0.0000 C   0  0
    9.1894    9.6350    0.0000 C   0  0
    8.4636   10.0507    0.0000 C   0  0
    7.7378    9.6350    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010662

> <Synonyms>
LMGL03010662

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010662

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23388

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6403    7.3835    0.0000 C   0  0
   19.9200    6.9688    0.0000 C   0  0  1  0  0  0
   19.2000    7.3835    0.0000 C   0  0
   18.4797    6.9688    0.0000 O   0  0
   17.7596    7.3835    0.0000 C   0  0
   17.7596    8.2158    0.0000 O   0  0
   19.5038    6.2487    0.0000 O   0  0
   18.7837    5.8325    0.0000 C   0  0
   18.7837    5.0000    0.0000 O   0  0
   18.0637    6.2487    0.0000 C   0  0
   17.0395    6.9688    0.0000 C   0  0
   20.6403    8.2151    0.0000 O   0  0
   21.2283    8.8032    0.0000 C   0  0
   21.2283    9.6348    0.0000 C   0  0
   21.9485    8.3873    0.0000 O   0  0
   17.3380    5.8325    0.0000 C   0  0
   16.6122    6.2487    0.0000 C   0  0
   15.8865    5.8325    0.0000 C   0  0
   15.1607    6.2487    0.0000 C   0  0
   14.4349    5.8325    0.0000 C   0  0
   13.7092    6.2487    0.0000 C   0  0
   12.9834    6.2487    0.0000 C   0  0
   12.2576    5.8325    0.0000 C   0  0
   11.5319    6.2487    0.0000 C   0  0
   10.8061    6.2487    0.0000 C   0  0
   10.0804    5.8325    0.0000 C   0  0
    9.3546    6.2487    0.0000 C   0  0
    8.6288    6.2487    0.0000 C   0  0
    7.9031    5.8325    0.0000 C   0  0
    7.1773    6.2487    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   16.3139    7.3835    0.0000 C   0  0
   15.5881    6.9688    0.0000 C   0  0
   14.8623    7.3835    0.0000 C   0  0
   14.1366    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9593    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7820    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3305    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
   20.5031   10.0506    0.0000 C   0  0
   19.7774    9.6349    0.0000 C   0  0
   19.0516   10.0506    0.0000 C   0  0
   18.3258    9.6349    0.0000 C   0  0
   17.6001   10.0506    0.0000 C   0  0
   16.8743    9.6349    0.0000 C   0  0
   16.1485    9.6349    0.0000 C   0  0
   15.4228   10.0506    0.0000 C   0  0
   14.6970    9.6349    0.0000 C   0  0
   13.9713    9.6349    0.0000 C   0  0
   13.2455   10.0506    0.0000 C   0  0
   12.5197    9.6349    0.0000 C   0  0
   11.7940    9.6349    0.0000 C   0  0
   11.0682   10.0506    0.0000 C   0  0
   10.3424    9.6349    0.0000 C   0  0
    9.6167   10.0506    0.0000 C   0  0
    8.8909    9.6349    0.0000 C   0  0
    8.1651   10.0506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010664

> <Synonyms>
LMGL03010664

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010664

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23389

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6401    7.3835    0.0000 C   0  0
   19.9198    6.9688    0.0000 C   0  0  1  0  0  0
   19.1998    7.3835    0.0000 C   0  0
   18.4795    6.9688    0.0000 O   0  0
   17.7595    7.3835    0.0000 C   0  0
   17.7595    8.2158    0.0000 O   0  0
   19.5036    6.2487    0.0000 O   0  0
   18.7835    5.8325    0.0000 C   0  0
   18.7835    5.0000    0.0000 O   0  0
   18.0635    6.2487    0.0000 C   0  0
   17.0394    6.9688    0.0000 C   0  0
   20.6401    8.2151    0.0000 O   0  0
   21.2281    8.8032    0.0000 C   0  0
   21.2281    9.6347    0.0000 C   0  0
   21.9483    8.3873    0.0000 O   0  0
   17.3378    5.8325    0.0000 C   0  0
   16.6121    6.2487    0.0000 C   0  0
   15.8863    5.8325    0.0000 C   0  0
   15.1606    6.2487    0.0000 C   0  0
   14.4348    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9833    5.8325    0.0000 C   0  0
   12.2575    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8060    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3545    5.8325    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9030    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7258    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   16.3137    7.3835    0.0000 C   0  0
   15.5879    6.9688    0.0000 C   0  0
   14.8622    7.3835    0.0000 C   0  0
   14.1364    6.9688    0.0000 C   0  0
   13.4107    7.3835    0.0000 C   0  0
   12.6849    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2334    7.3835    0.0000 C   0  0
   10.5077    6.9688    0.0000 C   0  0
    9.7819    7.3835    0.0000 C   0  0
    9.0562    6.9688    0.0000 C   0  0
    8.3304    7.3835    0.0000 C   0  0
    7.6047    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
   20.5029   10.0505    0.0000 C   0  0
   19.7772    9.6348    0.0000 C   0  0
   19.0514   10.0505    0.0000 C   0  0
   18.3257    9.6348    0.0000 C   0  0
   17.5999   10.0505    0.0000 C   0  0
   16.8741    9.6348    0.0000 C   0  0
   16.1484    9.6348    0.0000 C   0  0
   15.4226   10.0505    0.0000 C   0  0
   14.6969    9.6348    0.0000 C   0  0
   13.9711    9.6348    0.0000 C   0  0
   13.2454   10.0505    0.0000 C   0  0
   12.5196    9.6348    0.0000 C   0  0
   11.7939    9.6348    0.0000 C   0  0
   11.0681   10.0505    0.0000 C   0  0
   10.3424    9.6348    0.0000 C   0  0
    9.6166   10.0505    0.0000 C   0  0
    8.8908    9.6348    0.0000 C   0  0
    8.1651   10.0505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010665

> <Synonyms>
LMGL03010665

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010665

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23390

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5738    7.3734    0.0000 C   0  0
   19.8565    6.9605    0.0000 C   0  0  1  0  0  0
   19.1396    7.3734    0.0000 C   0  0
   18.4223    6.9605    0.0000 O   0  0
   17.7054    7.3734    0.0000 C   0  0
   17.7054    8.2022    0.0000 O   0  0
   19.4421    6.2434    0.0000 O   0  0
   18.7250    5.8290    0.0000 C   0  0
   18.7250    5.0000    0.0000 O   0  0
   18.0081    6.2434    0.0000 C   0  0
   16.9883    6.9605    0.0000 C   0  0
   20.5738    8.2015    0.0000 O   0  0
   21.1593    8.7870    0.0000 C   0  0
   21.1593    9.6151    0.0000 C   0  0
   21.8764    8.3729    0.0000 O   0  0
   17.2855    5.8290    0.0000 C   0  0
   16.5628    6.2434    0.0000 C   0  0
   15.8402    5.8290    0.0000 C   0  0
   15.1175    6.2434    0.0000 C   0  0
   14.3948    5.8290    0.0000 C   0  0
   13.6721    6.2434    0.0000 C   0  0
   12.9494    5.8290    0.0000 C   0  0
   12.2268    6.2434    0.0000 C   0  0
   11.5041    5.8290    0.0000 C   0  0
   10.7814    5.8290    0.0000 C   0  0
   10.0587    6.2434    0.0000 C   0  0
    9.3361    5.8290    0.0000 C   0  0
    8.6134    6.2434    0.0000 C   0  0
    7.8907    5.8290    0.0000 C   0  0
    7.1680    6.2434    0.0000 C   0  0
    6.4454    5.8290    0.0000 C   0  0
    5.7227    6.2434    0.0000 C   0  0
    5.0000    5.8290    0.0000 C   0  0
   16.2657    7.3734    0.0000 C   0  0
   15.5431    6.9605    0.0000 C   0  0
   14.8204    7.3734    0.0000 C   0  0
   14.0977    6.9605    0.0000 C   0  0
   13.3750    7.3734    0.0000 C   0  0
   12.6523    6.9605    0.0000 C   0  0
   11.9297    7.3734    0.0000 C   0  0
   11.2070    6.9605    0.0000 C   0  0
   10.4843    7.3734    0.0000 C   0  0
    9.7616    6.9605    0.0000 C   0  0
    9.0390    7.3734    0.0000 C   0  0
    8.3163    6.9605    0.0000 C   0  0
    7.5936    7.3734    0.0000 C   0  0
    6.8709    6.9605    0.0000 C   0  0
    6.1483    7.3734    0.0000 C   0  0
   20.4372   10.0291    0.0000 C   0  0
   19.7145    9.6152    0.0000 C   0  0
   18.9918   10.0291    0.0000 C   0  0
   18.2692    9.6152    0.0000 C   0  0
   17.5465   10.0291    0.0000 C   0  0
   16.8238    9.6152    0.0000 C   0  0
   16.1011    9.6152    0.0000 C   0  0
   15.3784   10.0291    0.0000 C   0  0
   14.6558    9.6152    0.0000 C   0  0
   13.9331    9.6152    0.0000 C   0  0
   13.2104   10.0291    0.0000 C   0  0
   12.4877    9.6152    0.0000 C   0  0
   11.7651    9.6152    0.0000 C   0  0
   11.0424   10.0291    0.0000 C   0  0
   10.3197    9.6152    0.0000 C   0  0
    9.5970   10.0291    0.0000 C   0  0
    8.8744    9.6152    0.0000 C   0  0
    8.1517   10.0291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010666

> <Synonyms>
LMGL03010666

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010666

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23391

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5736    7.3734    0.0000 C   0  0
   19.8563    6.9604    0.0000 C   0  0  1  0  0  0
   19.1394    7.3734    0.0000 C   0  0
   18.4221    6.9604    0.0000 O   0  0
   17.7052    7.3734    0.0000 C   0  0
   17.7052    8.2021    0.0000 O   0  0
   19.4419    6.2434    0.0000 O   0  0
   18.7249    5.8290    0.0000 C   0  0
   18.7249    5.0000    0.0000 O   0  0
   18.0079    6.2434    0.0000 C   0  0
   16.9881    6.9604    0.0000 C   0  0
   20.5736    8.2014    0.0000 O   0  0
   21.1590    8.7870    0.0000 C   0  0
   21.1590    9.6150    0.0000 C   0  0
   21.8762    8.3728    0.0000 O   0  0
   17.2853    5.8290    0.0000 C   0  0
   16.5627    6.2434    0.0000 C   0  0
   15.8400    5.8290    0.0000 C   0  0
   15.1173    6.2434    0.0000 C   0  0
   14.3947    5.8290    0.0000 C   0  0
   13.6720    6.2434    0.0000 C   0  0
   12.9493    5.8290    0.0000 C   0  0
   12.2267    6.2434    0.0000 C   0  0
   11.5040    5.8290    0.0000 C   0  0
   10.7813    6.2434    0.0000 C   0  0
   10.0587    5.8290    0.0000 C   0  0
    9.3360    6.2434    0.0000 C   0  0
    8.6133    5.8290    0.0000 C   0  0
    7.8907    6.2434    0.0000 C   0  0
    7.1680    5.8290    0.0000 C   0  0
    6.4453    6.2434    0.0000 C   0  0
    5.7227    5.8290    0.0000 C   0  0
    5.0000    6.2434    0.0000 C   0  0
   16.2656    7.3734    0.0000 C   0  0
   15.5429    6.9604    0.0000 C   0  0
   14.8202    7.3734    0.0000 C   0  0
   14.0976    6.9604    0.0000 C   0  0
   13.3749    7.3734    0.0000 C   0  0
   12.6522    6.9604    0.0000 C   0  0
   11.9296    7.3734    0.0000 C   0  0
   11.2069    7.3734    0.0000 C   0  0
   10.4842    6.9604    0.0000 C   0  0
    9.7616    7.3734    0.0000 C   0  0
    9.0389    6.9604    0.0000 C   0  0
    8.3162    7.3734    0.0000 C   0  0
    7.5936    6.9604    0.0000 C   0  0
    6.8709    7.3734    0.0000 C   0  0
    6.1482    6.9604    0.0000 C   0  0
   20.4370   10.0291    0.0000 C   0  0
   19.7143    9.6151    0.0000 C   0  0
   18.9916   10.0291    0.0000 C   0  0
   18.2690    9.6151    0.0000 C   0  0
   17.5463   10.0291    0.0000 C   0  0
   16.8236    9.6151    0.0000 C   0  0
   16.1010    9.6151    0.0000 C   0  0
   15.3783   10.0291    0.0000 C   0  0
   14.6556    9.6151    0.0000 C   0  0
   13.9330    9.6151    0.0000 C   0  0
   13.2103   10.0291    0.0000 C   0  0
   12.4876    9.6151    0.0000 C   0  0
   11.7650    9.6151    0.0000 C   0  0
   11.0423   10.0291    0.0000 C   0  0
   10.3196    9.6151    0.0000 C   0  0
    9.5970   10.0291    0.0000 C   0  0
    8.8743    9.6151    0.0000 C   0  0
    8.1516   10.0291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010667

> <Synonyms>
LMGL03010667

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010667

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23392

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8836    7.3786    0.0000 C   0  0
   19.1648    6.9647    0.0000 C   0  0  1  0  0  0
   18.4462    7.3786    0.0000 C   0  0
   17.7274    6.9647    0.0000 O   0  0
   17.0089    7.3786    0.0000 C   0  0
   17.0089    8.2092    0.0000 O   0  0
   18.7494    6.2461    0.0000 O   0  0
   18.0308    5.8308    0.0000 C   0  0
   18.0308    5.0000    0.0000 O   0  0
   17.3123    6.2461    0.0000 C   0  0
   16.2903    6.9647    0.0000 C   0  0
   19.8836    8.2085    0.0000 O   0  0
   20.4703    8.7953    0.0000 C   0  0
   20.4703    9.6252    0.0000 C   0  0
   21.1891    8.3803    0.0000 O   0  0
   16.5881    5.8308    0.0000 C   0  0
   15.8639    6.2461    0.0000 C   0  0
   15.1396    5.8308    0.0000 C   0  0
   14.4153    6.2461    0.0000 C   0  0
   13.6911    5.8308    0.0000 C   0  0
   12.9668    6.2461    0.0000 C   0  0
   12.2426    5.8308    0.0000 C   0  0
   11.5183    6.2461    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0698    6.2461    0.0000 C   0  0
    9.3455    5.8308    0.0000 C   0  0
    8.6213    6.2461    0.0000 C   0  0
    7.8970    5.8308    0.0000 C   0  0
    7.1728    6.2461    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   15.5661    7.3786    0.0000 C   0  0
   14.8418    6.9647    0.0000 C   0  0
   14.1176    7.3786    0.0000 C   0  0
   13.3933    6.9647    0.0000 C   0  0
   12.6691    7.3786    0.0000 C   0  0
   11.9448    6.9647    0.0000 C   0  0
   11.2206    7.3786    0.0000 C   0  0
   10.4963    7.3786    0.0000 C   0  0
    9.7720    6.9647    0.0000 C   0  0
    9.0478    7.3786    0.0000 C   0  0
    8.3235    7.3786    0.0000 C   0  0
    7.5993    6.9647    0.0000 C   0  0
    6.8750    7.3786    0.0000 C   0  0
    6.1508    6.9647    0.0000 C   0  0
    5.4265    7.3786    0.0000 C   0  0
   19.7467   10.0401    0.0000 C   0  0
   19.0224    9.6253    0.0000 C   0  0
   18.2982   10.0401    0.0000 C   0  0
   17.5739    9.6253    0.0000 C   0  0
   16.8496   10.0401    0.0000 C   0  0
   16.1254    9.6253    0.0000 C   0  0
   15.4011    9.6253    0.0000 C   0  0
   14.6769   10.0401    0.0000 C   0  0
   13.9526    9.6253    0.0000 C   0  0
   13.2284    9.6253    0.0000 C   0  0
   12.5041   10.0401    0.0000 C   0  0
   11.7798    9.6253    0.0000 C   0  0
   11.0556    9.6253    0.0000 C   0  0
   10.3313   10.0401    0.0000 C   0  0
    9.6071    9.6253    0.0000 C   0  0
    8.8828   10.0401    0.0000 C   0  0
    8.1586    9.6253    0.0000 C   0  0
    7.4343   10.0401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010668

> <Synonyms>
LMGL03010668

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010668

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23393

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2134    7.3836    0.0000 C   0  0
   19.4930    6.9689    0.0000 C   0  0  1  0  0  0
   18.7730    7.3836    0.0000 C   0  0
   18.0526    6.9689    0.0000 O   0  0
   17.3326    7.3836    0.0000 C   0  0
   17.3326    8.2159    0.0000 O   0  0
   19.0768    6.2488    0.0000 O   0  0
   18.3567    5.8325    0.0000 C   0  0
   18.3567    5.0000    0.0000 O   0  0
   17.6366    6.2488    0.0000 C   0  0
   16.6125    6.9689    0.0000 C   0  0
   20.2134    8.2152    0.0000 O   0  0
   20.8013    8.8033    0.0000 C   0  0
   20.8013    9.6349    0.0000 C   0  0
   21.5216    8.3874    0.0000 O   0  0
   16.9109    5.8325    0.0000 C   0  0
   16.1852    6.2488    0.0000 C   0  0
   15.4594    5.8325    0.0000 C   0  0
   14.7336    6.2488    0.0000 C   0  0
   14.0078    5.8325    0.0000 C   0  0
   13.2820    6.2488    0.0000 C   0  0
   12.5562    5.8325    0.0000 C   0  0
   11.8304    5.8325    0.0000 C   0  0
   11.1047    6.2488    0.0000 C   0  0
   10.3789    5.8325    0.0000 C   0  0
    9.6531    5.8325    0.0000 C   0  0
    8.9273    6.2488    0.0000 C   0  0
    8.2015    5.8325    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2488    0.0000 C   0  0
    6.0242    5.8325    0.0000 C   0  0
   15.8868    7.3836    0.0000 C   0  0
   15.1610    6.9689    0.0000 C   0  0
   14.4352    7.3836    0.0000 C   0  0
   13.7094    6.9689    0.0000 C   0  0
   12.9836    7.3836    0.0000 C   0  0
   12.2578    6.9689    0.0000 C   0  0
   11.5321    7.3836    0.0000 C   0  0
   10.8063    6.9689    0.0000 C   0  0
   10.0805    7.3836    0.0000 C   0  0
    9.3547    6.9689    0.0000 C   0  0
    8.6289    7.3836    0.0000 C   0  0
    7.9031    6.9689    0.0000 C   0  0
    7.1774    7.3836    0.0000 C   0  0
    6.4516    6.9689    0.0000 C   0  0
    5.7258    7.3836    0.0000 C   0  0
    5.0000    6.9689    0.0000 C   0  0
   20.0762   10.0508    0.0000 C   0  0
   19.3504    9.6350    0.0000 C   0  0
   18.6246   10.0508    0.0000 C   0  0
   17.8988    9.6350    0.0000 C   0  0
   17.1730   10.0508    0.0000 C   0  0
   16.4472    9.6350    0.0000 C   0  0
   15.7215    9.6350    0.0000 C   0  0
   14.9957   10.0508    0.0000 C   0  0
   14.2699    9.6350    0.0000 C   0  0
   13.5441    9.6350    0.0000 C   0  0
   12.8183   10.0508    0.0000 C   0  0
   12.0925    9.6350    0.0000 C   0  0
   11.3667    9.6350    0.0000 C   0  0
   10.6410   10.0508    0.0000 C   0  0
    9.9152    9.6350    0.0000 C   0  0
    9.1894   10.0508    0.0000 C   0  0
    8.4636    9.6350    0.0000 C   0  0
    7.7378   10.0508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010669

> <Synonyms>
LMGL03010669

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010669

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23394

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2131    7.3836    0.0000 C   0  0
   19.4928    6.9689    0.0000 C   0  0  1  0  0  0
   18.7728    7.3836    0.0000 C   0  0
   18.0525    6.9689    0.0000 O   0  0
   17.3324    7.3836    0.0000 C   0  0
   17.3324    8.2159    0.0000 O   0  0
   19.0766    6.2487    0.0000 O   0  0
   18.3565    5.8325    0.0000 C   0  0
   18.3565    5.0000    0.0000 O   0  0
   17.6364    6.2487    0.0000 C   0  0
   16.6123    6.9689    0.0000 C   0  0
   20.2131    8.2152    0.0000 O   0  0
   20.8011    8.8033    0.0000 C   0  0
   20.8011    9.6349    0.0000 C   0  0
   21.5214    8.3874    0.0000 O   0  0
   16.9108    5.8325    0.0000 C   0  0
   16.1850    6.2487    0.0000 C   0  0
   15.4592    5.8325    0.0000 C   0  0
   14.7334    6.2487    0.0000 C   0  0
   14.0077    5.8325    0.0000 C   0  0
   13.2819    6.2487    0.0000 C   0  0
   12.5561    5.8325    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1046    6.2487    0.0000 C   0  0
   10.3788    5.8325    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    6.2487    0.0000 C   0  0
    8.2015    5.8325    0.0000 C   0  0
    7.4757    6.2487    0.0000 C   0  0
    6.7499    5.8325    0.0000 C   0  0
    6.0241    6.2487    0.0000 C   0  0
   15.8866    7.3836    0.0000 C   0  0
   15.1608    6.9689    0.0000 C   0  0
   14.4351    7.3836    0.0000 C   0  0
   13.7093    6.9689    0.0000 C   0  0
   12.9835    7.3836    0.0000 C   0  0
   12.2577    6.9689    0.0000 C   0  0
   11.5320    7.3836    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    6.9689    0.0000 C   0  0
    9.3546    7.3836    0.0000 C   0  0
    8.6289    6.9689    0.0000 C   0  0
    7.9031    7.3836    0.0000 C   0  0
    7.1773    6.9689    0.0000 C   0  0
    6.4515    7.3836    0.0000 C   0  0
    5.7258    6.9689    0.0000 C   0  0
    5.0000    7.3836    0.0000 C   0  0
   20.0760   10.0507    0.0000 C   0  0
   19.3502    9.6350    0.0000 C   0  0
   18.6244   10.0507    0.0000 C   0  0
   17.8986    9.6350    0.0000 C   0  0
   17.1729   10.0507    0.0000 C   0  0
   16.4471    9.6350    0.0000 C   0  0
   15.7213    9.6350    0.0000 C   0  0
   14.9955   10.0507    0.0000 C   0  0
   14.2698    9.6350    0.0000 C   0  0
   13.5440    9.6350    0.0000 C   0  0
   12.8182   10.0507    0.0000 C   0  0
   12.0924    9.6350    0.0000 C   0  0
   11.3667    9.6350    0.0000 C   0  0
   10.6409   10.0507    0.0000 C   0  0
    9.9151    9.6350    0.0000 C   0  0
    9.1893   10.0507    0.0000 C   0  0
    8.4636    9.6350    0.0000 C   0  0
    7.7378   10.0507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010670

> <Synonyms>
LMGL03010670

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010670

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23395

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6403    7.3835    0.0000 C   0  0
   19.9199    6.9688    0.0000 C   0  0  1  0  0  0
   19.1999    7.3835    0.0000 C   0  0
   18.4796    6.9688    0.0000 O   0  0
   17.7596    7.3835    0.0000 C   0  0
   17.7596    8.2158    0.0000 O   0  0
   19.5037    6.2487    0.0000 O   0  0
   18.7836    5.8325    0.0000 C   0  0
   18.7836    5.0000    0.0000 O   0  0
   18.0636    6.2487    0.0000 C   0  0
   17.0395    6.9688    0.0000 C   0  0
   20.6403    8.2151    0.0000 O   0  0
   21.2282    8.8032    0.0000 C   0  0
   21.2282    9.6348    0.0000 C   0  0
   21.9484    8.3873    0.0000 O   0  0
   17.3379    5.8325    0.0000 C   0  0
   16.6122    6.2487    0.0000 C   0  0
   15.8864    5.8325    0.0000 C   0  0
   15.1607    6.2487    0.0000 C   0  0
   14.4349    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9834    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3546    5.8325    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9030    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7258    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   16.3138    7.3835    0.0000 C   0  0
   15.5880    6.9688    0.0000 C   0  0
   14.8623    7.3835    0.0000 C   0  0
   14.1365    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7820    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3304    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
   20.5031   10.0506    0.0000 C   0  0
   19.7773    9.6349    0.0000 C   0  0
   19.0515   10.0506    0.0000 C   0  0
   18.3258   10.0506    0.0000 C   0  0
   17.6000    9.6349    0.0000 C   0  0
   16.8743   10.0506    0.0000 C   0  0
   16.1485   10.0506    0.0000 C   0  0
   15.4227    9.6349    0.0000 C   0  0
   14.6970   10.0506    0.0000 C   0  0
   13.9712   10.0506    0.0000 C   0  0
   13.2455    9.6349    0.0000 C   0  0
   12.5197   10.0506    0.0000 C   0  0
   11.7939   10.0506    0.0000 C   0  0
   11.0682    9.6349    0.0000 C   0  0
   10.3424   10.0506    0.0000 C   0  0
    9.6166    9.6349    0.0000 C   0  0
    8.8909   10.0506    0.0000 C   0  0
    8.1651    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010671

> <Synonyms>
LMGL03010671

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010671

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23396

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5737    7.3734    0.0000 C   0  0
   19.8565    6.9605    0.0000 C   0  0  1  0  0  0
   19.1395    7.3734    0.0000 C   0  0
   18.4223    6.9605    0.0000 O   0  0
   17.7053    7.3734    0.0000 C   0  0
   17.7053    8.2021    0.0000 O   0  0
   19.4420    6.2434    0.0000 O   0  0
   18.7250    5.8290    0.0000 C   0  0
   18.7250    5.0000    0.0000 O   0  0
   18.0080    6.2434    0.0000 C   0  0
   16.9883    6.9605    0.0000 C   0  0
   20.5737    8.2014    0.0000 O   0  0
   21.1592    8.7870    0.0000 C   0  0
   21.1592    9.6151    0.0000 C   0  0
   21.8763    8.3729    0.0000 O   0  0
   17.2855    5.8290    0.0000 C   0  0
   16.5628    6.2434    0.0000 C   0  0
   15.8401    5.8290    0.0000 C   0  0
   15.1174    6.2434    0.0000 C   0  0
   14.3948    5.8290    0.0000 C   0  0
   13.6721    6.2434    0.0000 C   0  0
   12.9494    5.8290    0.0000 C   0  0
   12.2267    6.2434    0.0000 C   0  0
   11.5041    5.8290    0.0000 C   0  0
   10.7814    6.2434    0.0000 C   0  0
   10.0587    5.8290    0.0000 C   0  0
    9.3360    6.2434    0.0000 C   0  0
    8.6134    5.8290    0.0000 C   0  0
    7.8907    6.2434    0.0000 C   0  0
    7.1680    5.8290    0.0000 C   0  0
    6.4453    6.2434    0.0000 C   0  0
    5.7227    5.8290    0.0000 C   0  0
    5.0000    6.2434    0.0000 C   0  0
   16.2657    7.3734    0.0000 C   0  0
   15.5430    6.9605    0.0000 C   0  0
   14.8203    7.3734    0.0000 C   0  0
   14.0977    6.9605    0.0000 C   0  0
   13.3750    7.3734    0.0000 C   0  0
   12.6523    6.9605    0.0000 C   0  0
   11.9296    7.3734    0.0000 C   0  0
   11.2070    6.9605    0.0000 C   0  0
   10.4843    7.3734    0.0000 C   0  0
    9.7616    6.9605    0.0000 C   0  0
    9.0389    7.3734    0.0000 C   0  0
    8.3163    6.9605    0.0000 C   0  0
    7.5936    7.3734    0.0000 C   0  0
    6.8709    6.9605    0.0000 C   0  0
    6.1482    7.3734    0.0000 C   0  0
   20.4371   10.0291    0.0000 C   0  0
   19.7144    9.6152    0.0000 C   0  0
   18.9918   10.0291    0.0000 C   0  0
   18.2691   10.0291    0.0000 C   0  0
   17.5464    9.6152    0.0000 C   0  0
   16.8237   10.0291    0.0000 C   0  0
   16.1011   10.0291    0.0000 C   0  0
   15.3784    9.6152    0.0000 C   0  0
   14.6557   10.0291    0.0000 C   0  0
   13.9330   10.0291    0.0000 C   0  0
   13.2104    9.6152    0.0000 C   0  0
   12.4877   10.0291    0.0000 C   0  0
   11.7650   10.0291    0.0000 C   0  0
   11.0424    9.6152    0.0000 C   0  0
   10.3197   10.0291    0.0000 C   0  0
    9.5970    9.6152    0.0000 C   0  0
    8.8743   10.0291    0.0000 C   0  0
    8.1517    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010673

> <Synonyms>
LMGL03010673

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010673

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23397

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8837    7.3786    0.0000 C   0  0
   19.1649    6.9648    0.0000 C   0  0  1  0  0  0
   18.4464    7.3786    0.0000 C   0  0
   17.7275    6.9648    0.0000 O   0  0
   17.0090    7.3786    0.0000 C   0  0
   17.0090    8.2092    0.0000 O   0  0
   18.7495    6.2461    0.0000 O   0  0
   18.0309    5.8308    0.0000 C   0  0
   18.0309    5.0000    0.0000 O   0  0
   17.3124    6.2461    0.0000 C   0  0
   16.2904    6.9648    0.0000 C   0  0
   19.8837    8.2085    0.0000 O   0  0
   20.4705    8.7953    0.0000 C   0  0
   20.4705    9.6252    0.0000 C   0  0
   21.1892    8.3803    0.0000 O   0  0
   16.5882    5.8308    0.0000 C   0  0
   15.8640    6.2461    0.0000 C   0  0
   15.1397    5.8308    0.0000 C   0  0
   14.4154    6.2461    0.0000 C   0  0
   13.6912    5.8308    0.0000 C   0  0
   12.9669    6.2461    0.0000 C   0  0
   12.2426    5.8308    0.0000 C   0  0
   11.5184    6.2461    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0698    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6213    6.2461    0.0000 C   0  0
    7.8971    5.8308    0.0000 C   0  0
    7.1728    6.2461    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   15.5662    7.3786    0.0000 C   0  0
   14.8419    6.9648    0.0000 C   0  0
   14.1177    7.3786    0.0000 C   0  0
   13.3934    6.9648    0.0000 C   0  0
   12.6691    7.3786    0.0000 C   0  0
   11.9449    6.9648    0.0000 C   0  0
   11.2206    7.3786    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    6.9648    0.0000 C   0  0
    9.0478    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8750    6.9648    0.0000 C   0  0
    6.1508    7.3786    0.0000 C   0  0
    5.4265    6.9648    0.0000 C   0  0
   19.7468   10.0402    0.0000 C   0  0
   19.0225    9.6253    0.0000 C   0  0
   18.2983   10.0402    0.0000 C   0  0
   17.5740   10.0402    0.0000 C   0  0
   16.8498    9.6253    0.0000 C   0  0
   16.1255   10.0402    0.0000 C   0  0
   15.4012   10.0402    0.0000 C   0  0
   14.6770    9.6253    0.0000 C   0  0
   13.9527   10.0402    0.0000 C   0  0
   13.2284   10.0402    0.0000 C   0  0
   12.5042    9.6253    0.0000 C   0  0
   11.7799   10.0402    0.0000 C   0  0
   11.0556   10.0402    0.0000 C   0  0
   10.3314    9.6253    0.0000 C   0  0
    9.6071   10.0402    0.0000 C   0  0
    8.8829    9.6253    0.0000 C   0  0
    8.1586   10.0402    0.0000 C   0  0
    7.4343    9.6253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010674

> <Synonyms>
LMGL03010674

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010674

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23398

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5820    7.3991    0.0000 C   0  0
   18.8569    6.9817    0.0000 C   0  0  1  0  0  0
   18.1322    7.3991    0.0000 C   0  0
   17.4072    6.9817    0.0000 O   0  0
   16.6824    7.3991    0.0000 C   0  0
   16.6824    8.2369    0.0000 O   0  0
   18.4380    6.2569    0.0000 O   0  0
   17.7132    5.8380    0.0000 C   0  0
   17.7132    5.0000    0.0000 O   0  0
   16.9884    6.2569    0.0000 C   0  0
   15.9576    6.9817    0.0000 C   0  0
   19.5820    8.2362    0.0000 O   0  0
   20.1738    8.8281    0.0000 C   0  0
   20.1738    9.6651    0.0000 C   0  0
   20.8987    8.4095    0.0000 O   0  0
   16.2580    5.8380    0.0000 C   0  0
   15.5275    6.2569    0.0000 C   0  0
   14.7970    5.8380    0.0000 C   0  0
   14.0665    6.2569    0.0000 C   0  0
   13.3360    5.8380    0.0000 C   0  0
   12.6055    6.2569    0.0000 C   0  0
   11.8749    5.8380    0.0000 C   0  0
   11.1444    5.8380    0.0000 C   0  0
   10.4139    6.2569    0.0000 C   0  0
    9.6834    5.8380    0.0000 C   0  0
    8.9529    5.8380    0.0000 C   0  0
    8.2224    6.2569    0.0000 C   0  0
    7.4919    5.8380    0.0000 C   0  0
    6.7613    5.8380    0.0000 C   0  0
    6.0308    6.2569    0.0000 C   0  0
    5.3003    5.8380    0.0000 C   0  0
   15.2272    7.3991    0.0000 C   0  0
   14.4967    6.9817    0.0000 C   0  0
   13.7662    7.3991    0.0000 C   0  0
   13.0356    6.9817    0.0000 C   0  0
   12.3051    7.3991    0.0000 C   0  0
   11.5746    6.9817    0.0000 C   0  0
   10.8441    7.3991    0.0000 C   0  0
   10.1136    7.3991    0.0000 C   0  0
    9.3831    6.9817    0.0000 C   0  0
    8.6526    7.3991    0.0000 C   0  0
    7.9221    7.3991    0.0000 C   0  0
    7.1915    6.9817    0.0000 C   0  0
    6.4610    7.3991    0.0000 C   0  0
    5.7305    6.9817    0.0000 C   0  0
    5.0000    7.3991    0.0000 C   0  0
   19.4439   10.0837    0.0000 C   0  0
   18.7134    9.6652    0.0000 C   0  0
   17.9828   10.0837    0.0000 C   0  0
   17.2523   10.0837    0.0000 C   0  0
   16.5218    9.6652    0.0000 C   0  0
   15.7913   10.0837    0.0000 C   0  0
   15.0608   10.0837    0.0000 C   0  0
   14.3303    9.6652    0.0000 C   0  0
   13.5998   10.0837    0.0000 C   0  0
   12.8693   10.0837    0.0000 C   0  0
   12.1387    9.6652    0.0000 C   0  0
   11.4082   10.0837    0.0000 C   0  0
   10.6777   10.0837    0.0000 C   0  0
    9.9472    9.6652    0.0000 C   0  0
    9.2167   10.0837    0.0000 C   0  0
    8.4862    9.6652    0.0000 C   0  0
    7.7557   10.0837    0.0000 C   0  0
    7.0251    9.6652    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010675

> <Synonyms>
LMGL03010675

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010675

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23399

> <Molecular_Formula>
C58H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6402    7.3835    0.0000 C   0  0
   19.9199    6.9688    0.0000 C   0  0  1  0  0  0
   19.1999    7.3835    0.0000 C   0  0
   18.4795    6.9688    0.0000 O   0  0
   17.7595    7.3835    0.0000 C   0  0
   17.7595    8.2158    0.0000 O   0  0
   19.5037    6.2487    0.0000 O   0  0
   18.7836    5.8325    0.0000 C   0  0
   18.7836    5.0000    0.0000 O   0  0
   18.0635    6.2487    0.0000 C   0  0
   17.0394    6.9688    0.0000 C   0  0
   20.6402    8.2151    0.0000 O   0  0
   21.2281    8.8032    0.0000 C   0  0
   21.2281    9.6348    0.0000 C   0  0
   21.9484    8.3873    0.0000 O   0  0
   17.3379    5.8325    0.0000 C   0  0
   16.6121    6.2487    0.0000 C   0  0
   15.8864    5.8325    0.0000 C   0  0
   15.1606    6.2487    0.0000 C   0  0
   14.4348    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9833    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3545    5.8325    0.0000 C   0  0
    8.6288    6.2487    0.0000 C   0  0
    7.9030    5.8325    0.0000 C   0  0
    7.1773    6.2487    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   16.3138    7.3835    0.0000 C   0  0
   15.5880    6.9688    0.0000 C   0  0
   14.8622    7.3835    0.0000 C   0  0
   14.1365    6.9688    0.0000 C   0  0
   13.4107    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7819    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3304    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
   20.5030   10.0506    0.0000 C   0  0
   19.7772    9.6349    0.0000 C   0  0
   19.0515   10.0506    0.0000 C   0  0
   18.3257   10.0506    0.0000 C   0  0
   17.6000    9.6349    0.0000 C   0  0
   16.8742   10.0506    0.0000 C   0  0
   16.1484   10.0506    0.0000 C   0  0
   15.4227    9.6349    0.0000 C   0  0
   14.6969   10.0506    0.0000 C   0  0
   13.9712   10.0506    0.0000 C   0  0
   13.2454    9.6349    0.0000 C   0  0
   12.5197   10.0506    0.0000 C   0  0
   11.7939   10.0506    0.0000 C   0  0
   11.0681    9.6349    0.0000 C   0  0
   10.3424   10.0506    0.0000 C   0  0
    9.6166   10.0506    0.0000 C   0  0
    8.8909    9.6349    0.0000 C   0  0
    8.1651   10.0506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010678

> <Synonyms>
LMGL03010678

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010678

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23400

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6400    7.3835    0.0000 C   0  0
   19.9197    6.9688    0.0000 C   0  0  1  0  0  0
   19.1997    7.3835    0.0000 C   0  0
   18.4793    6.9688    0.0000 O   0  0
   17.7593    7.3835    0.0000 C   0  0
   17.7593    8.2158    0.0000 O   0  0
   19.5035    6.2487    0.0000 O   0  0
   18.7834    5.8325    0.0000 C   0  0
   18.7834    5.0000    0.0000 O   0  0
   18.0634    6.2487    0.0000 C   0  0
   17.0392    6.9688    0.0000 C   0  0
   20.6400    8.2151    0.0000 O   0  0
   21.2279    8.8031    0.0000 C   0  0
   21.2279    9.6347    0.0000 C   0  0
   21.9481    8.3872    0.0000 O   0  0
   17.3377    5.8325    0.0000 C   0  0
   16.6120    6.2487    0.0000 C   0  0
   15.8862    5.8325    0.0000 C   0  0
   15.1605    6.2487    0.0000 C   0  0
   14.4347    5.8325    0.0000 C   0  0
   13.7090    6.2487    0.0000 C   0  0
   12.9832    5.8325    0.0000 C   0  0
   12.2575    6.2487    0.0000 C   0  0
   11.5317    5.8325    0.0000 C   0  0
   10.8060    6.2487    0.0000 C   0  0
   10.0802    5.8325    0.0000 C   0  0
    9.3545    6.2487    0.0000 C   0  0
    8.6287    5.8325    0.0000 C   0  0
    7.9030    6.2487    0.0000 C   0  0
    7.1772    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7257    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   16.3136    7.3835    0.0000 C   0  0
   15.5878    6.9688    0.0000 C   0  0
   14.8621    7.3835    0.0000 C   0  0
   14.1364    6.9688    0.0000 C   0  0
   13.4106    7.3835    0.0000 C   0  0
   12.6849    6.9688    0.0000 C   0  0
   11.9591    7.3835    0.0000 C   0  0
   11.2334    7.3835    0.0000 C   0  0
   10.5076    6.9688    0.0000 C   0  0
    9.7819    7.3835    0.0000 C   0  0
    9.0561    6.9688    0.0000 C   0  0
    8.3304    7.3835    0.0000 C   0  0
    7.6046    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
   20.5028   10.0505    0.0000 C   0  0
   19.7770    9.6348    0.0000 C   0  0
   19.0513   10.0505    0.0000 C   0  0
   18.3255   10.0505    0.0000 C   0  0
   17.5998    9.6348    0.0000 C   0  0
   16.8740   10.0505    0.0000 C   0  0
   16.1483   10.0505    0.0000 C   0  0
   15.4225    9.6348    0.0000 C   0  0
   14.6968   10.0505    0.0000 C   0  0
   13.9710   10.0505    0.0000 C   0  0
   13.2453    9.6348    0.0000 C   0  0
   12.5196   10.0505    0.0000 C   0  0
   11.7938   10.0505    0.0000 C   0  0
   11.0681    9.6348    0.0000 C   0  0
   10.3423   10.0505    0.0000 C   0  0
    9.6166   10.0505    0.0000 C   0  0
    8.8908    9.6348    0.0000 C   0  0
    8.1651   10.0505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010679

> <Synonyms>
LMGL03010679

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010679

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23401

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.8839    7.3786    0.0000 C   0  0
   19.1650    6.9648    0.0000 C   0  0  1  0  0  0
   18.4465    7.3786    0.0000 C   0  0
   17.7276    6.9648    0.0000 O   0  0
   17.0091    7.3786    0.0000 C   0  0
   17.0091    8.2092    0.0000 O   0  0
   18.7497    6.2461    0.0000 O   0  0
   18.0310    5.8308    0.0000 C   0  0
   18.0310    5.0000    0.0000 O   0  0
   17.3125    6.2461    0.0000 C   0  0
   16.2905    6.9648    0.0000 C   0  0
   19.8839    8.2085    0.0000 O   0  0
   20.4706    8.7954    0.0000 C   0  0
   20.4706    9.6253    0.0000 C   0  0
   21.1894    8.3803    0.0000 O   0  0
   16.5883    5.8308    0.0000 C   0  0
   15.8641    6.2461    0.0000 C   0  0
   15.1398    5.8308    0.0000 C   0  0
   14.4155    6.2461    0.0000 C   0  0
   13.6912    5.8308    0.0000 C   0  0
   12.9670    6.2461    0.0000 C   0  0
   12.2427    5.8308    0.0000 C   0  0
   11.5184    6.2461    0.0000 C   0  0
   10.7942    5.8308    0.0000 C   0  0
   10.0699    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6214    6.2461    0.0000 C   0  0
    7.8971    5.8308    0.0000 C   0  0
    7.1728    6.2461    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   15.5663    7.3786    0.0000 C   0  0
   14.8420    6.9648    0.0000 C   0  0
   14.1178    7.3786    0.0000 C   0  0
   13.3935    6.9648    0.0000 C   0  0
   12.6692    7.3786    0.0000 C   0  0
   11.9449    6.9648    0.0000 C   0  0
   11.2207    7.3786    0.0000 C   0  0
   10.4964    6.9648    0.0000 C   0  0
    9.7721    7.3786    0.0000 C   0  0
    9.0479    6.9648    0.0000 C   0  0
    8.3236    7.3786    0.0000 C   0  0
    7.5993    6.9648    0.0000 C   0  0
    6.8751    7.3786    0.0000 C   0  0
    6.1508    6.9648    0.0000 C   0  0
    5.4265    7.3786    0.0000 C   0  0
   19.7470   10.0402    0.0000 C   0  0
   19.0227    9.6254    0.0000 C   0  0
   18.2984   10.0402    0.0000 C   0  0
   17.5741   10.0402    0.0000 C   0  0
   16.8499    9.6254    0.0000 C   0  0
   16.1256   10.0402    0.0000 C   0  0
   15.4013   10.0402    0.0000 C   0  0
   14.6771    9.6254    0.0000 C   0  0
   13.9528   10.0402    0.0000 C   0  0
   13.2285   10.0402    0.0000 C   0  0
   12.5042    9.6254    0.0000 C   0  0
   11.7800   10.0402    0.0000 C   0  0
   11.0557   10.0402    0.0000 C   0  0
   10.3314    9.6254    0.0000 C   0  0
    9.6072   10.0402    0.0000 C   0  0
    8.8829   10.0402    0.0000 C   0  0
    8.1586    9.6254    0.0000 C   0  0
    7.4344   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010680

> <Synonyms>
LMGL03010680

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010680

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23402

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5821    7.3992    0.0000 C   0  0
   18.8571    6.9817    0.0000 C   0  0  1  0  0  0
   18.1323    7.3992    0.0000 C   0  0
   17.4073    6.9817    0.0000 O   0  0
   16.6825    7.3992    0.0000 C   0  0
   16.6825    8.2369    0.0000 O   0  0
   18.4381    6.2569    0.0000 O   0  0
   17.7133    5.8380    0.0000 C   0  0
   17.7133    5.0000    0.0000 O   0  0
   16.9886    6.2569    0.0000 C   0  0
   15.9577    6.9817    0.0000 C   0  0
   19.5821    8.2362    0.0000 O   0  0
   20.1739    8.8281    0.0000 C   0  0
   20.1739    9.6652    0.0000 C   0  0
   20.8989    8.4095    0.0000 O   0  0
   16.2581    5.8380    0.0000 C   0  0
   15.5276    6.2569    0.0000 C   0  0
   14.7971    5.8380    0.0000 C   0  0
   14.0666    6.2569    0.0000 C   0  0
   13.3361    5.8380    0.0000 C   0  0
   12.6055    6.2569    0.0000 C   0  0
   11.8750    5.8380    0.0000 C   0  0
   11.1445    5.8380    0.0000 C   0  0
   10.4140    6.2569    0.0000 C   0  0
    9.6834    5.8380    0.0000 C   0  0
    8.9529    5.8380    0.0000 C   0  0
    8.2224    6.2569    0.0000 C   0  0
    7.4919    5.8380    0.0000 C   0  0
    6.7614    5.8380    0.0000 C   0  0
    6.0308    6.2569    0.0000 C   0  0
    5.3003    5.8380    0.0000 C   0  0
   15.2273    7.3992    0.0000 C   0  0
   14.4968    6.9817    0.0000 C   0  0
   13.7662    7.3992    0.0000 C   0  0
   13.0357    6.9817    0.0000 C   0  0
   12.3052    7.3992    0.0000 C   0  0
   11.5747    6.9817    0.0000 C   0  0
   10.8442    7.3992    0.0000 C   0  0
   10.1136    7.3992    0.0000 C   0  0
    9.3831    6.9817    0.0000 C   0  0
    8.6526    7.3992    0.0000 C   0  0
    7.9221    6.9817    0.0000 C   0  0
    7.1916    7.3992    0.0000 C   0  0
    6.4610    6.9817    0.0000 C   0  0
    5.7305    7.3992    0.0000 C   0  0
    5.0000    6.9817    0.0000 C   0  0
   19.4440   10.0837    0.0000 C   0  0
   18.7135    9.6653    0.0000 C   0  0
   17.9830   10.0837    0.0000 C   0  0
   17.2525   10.0837    0.0000 C   0  0
   16.5219    9.6653    0.0000 C   0  0
   15.7914   10.0837    0.0000 C   0  0
   15.0609   10.0837    0.0000 C   0  0
   14.3304    9.6653    0.0000 C   0  0
   13.5998   10.0837    0.0000 C   0  0
   12.8693   10.0837    0.0000 C   0  0
   12.1388    9.6653    0.0000 C   0  0
   11.4083   10.0837    0.0000 C   0  0
   10.6778   10.0837    0.0000 C   0  0
    9.9472    9.6653    0.0000 C   0  0
    9.2167   10.0837    0.0000 C   0  0
    8.4862   10.0837    0.0000 C   0  0
    7.7557    9.6653    0.0000 C   0  0
    7.0252   10.0837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010681

> <Synonyms>
LMGL03010681

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010681

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23403

> <Molecular_Formula>
C58H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.70504

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.5819    7.3991    0.0000 C   0  0
   18.8569    6.9817    0.0000 C   0  0  1  0  0  0
   18.1321    7.3991    0.0000 C   0  0
   17.4071    6.9817    0.0000 O   0  0
   16.6824    7.3991    0.0000 C   0  0
   16.6824    8.2369    0.0000 O   0  0
   18.4379    6.2569    0.0000 O   0  0
   17.7131    5.8380    0.0000 C   0  0
   17.7131    5.0000    0.0000 O   0  0
   16.9884    6.2569    0.0000 C   0  0
   15.9576    6.9817    0.0000 C   0  0
   19.5819    8.2362    0.0000 O   0  0
   20.1737    8.8281    0.0000 C   0  0
   20.1737    9.6651    0.0000 C   0  0
   20.8986    8.4095    0.0000 O   0  0
   16.2580    5.8380    0.0000 C   0  0
   15.5275    6.2569    0.0000 C   0  0
   14.7970    5.8380    0.0000 C   0  0
   14.0664    6.2569    0.0000 C   0  0
   13.3359    5.8380    0.0000 C   0  0
   12.6054    6.2569    0.0000 C   0  0
   11.8749    5.8380    0.0000 C   0  0
   11.1444    5.8380    0.0000 C   0  0
   10.4139    6.2569    0.0000 C   0  0
    9.6834    5.8380    0.0000 C   0  0
    8.9529    5.8380    0.0000 C   0  0
    8.2224    6.2569    0.0000 C   0  0
    7.4919    5.8380    0.0000 C   0  0
    6.7613    6.2569    0.0000 C   0  0
    6.0308    5.8380    0.0000 C   0  0
    5.3003    6.2569    0.0000 C   0  0
   15.2271    7.3991    0.0000 C   0  0
   14.4966    6.9817    0.0000 C   0  0
   13.7661    7.3991    0.0000 C   0  0
   13.0356    6.9817    0.0000 C   0  0
   12.3051    7.3991    0.0000 C   0  0
   11.5746    6.9817    0.0000 C   0  0
   10.8441    7.3991    0.0000 C   0  0
   10.1136    7.3991    0.0000 C   0  0
    9.3831    6.9817    0.0000 C   0  0
    8.6526    7.3991    0.0000 C   0  0
    7.9220    7.3991    0.0000 C   0  0
    7.1915    6.9817    0.0000 C   0  0
    6.4610    7.3991    0.0000 C   0  0
    5.7305    6.9817    0.0000 C   0  0
    5.0000    7.3991    0.0000 C   0  0
   19.4438   10.0836    0.0000 C   0  0
   18.7133    9.6652    0.0000 C   0  0
   17.9828   10.0836    0.0000 C   0  0
   17.2523   10.0836    0.0000 C   0  0
   16.5218    9.6652    0.0000 C   0  0
   15.7913   10.0836    0.0000 C   0  0
   15.0607   10.0836    0.0000 C   0  0
   14.3302    9.6652    0.0000 C   0  0
   13.5997   10.0836    0.0000 C   0  0
   12.8692   10.0836    0.0000 C   0  0
   12.1387    9.6652    0.0000 C   0  0
   11.4082   10.0836    0.0000 C   0  0
   10.6777   10.0836    0.0000 C   0  0
    9.9472    9.6652    0.0000 C   0  0
    9.2167   10.0836    0.0000 C   0  0
    8.4862   10.0836    0.0000 C   0  0
    7.7556    9.6652    0.0000 C   0  0
    7.0251   10.0836    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010682

> <Synonyms>
LMGL03010682

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010682

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23404

> <Molecular_Formula>
C58H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2132    7.3836    0.0000 C   0  0
   19.4929    6.9689    0.0000 C   0  0  1  0  0  0
   18.7728    7.3836    0.0000 C   0  0
   18.0525    6.9689    0.0000 O   0  0
   17.3325    7.3836    0.0000 C   0  0
   17.3325    8.2159    0.0000 O   0  0
   19.0767    6.2487    0.0000 O   0  0
   18.3565    5.8325    0.0000 C   0  0
   18.3565    5.0000    0.0000 O   0  0
   17.6365    6.2487    0.0000 C   0  0
   16.6123    6.9689    0.0000 C   0  0
   20.2132    8.2152    0.0000 O   0  0
   20.8012    8.8033    0.0000 C   0  0
   20.8012    9.6349    0.0000 C   0  0
   21.5214    8.3874    0.0000 O   0  0
   16.9108    5.8325    0.0000 C   0  0
   16.1850    6.2487    0.0000 C   0  0
   15.4593    5.8325    0.0000 C   0  0
   14.7335    6.2487    0.0000 C   0  0
   14.0077    5.8325    0.0000 C   0  0
   13.2819    6.2487    0.0000 C   0  0
   12.5562    5.8325    0.0000 C   0  0
   11.8304    5.8325    0.0000 C   0  0
   11.1046    6.2487    0.0000 C   0  0
   10.3788    5.8325    0.0000 C   0  0
    9.6530    6.2487    0.0000 C   0  0
    8.9273    5.8325    0.0000 C   0  0
    8.2015    6.2487    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0242    5.8325    0.0000 C   0  0
   15.8867    7.3836    0.0000 C   0  0
   15.1609    6.9689    0.0000 C   0  0
   14.4351    7.3836    0.0000 C   0  0
   13.7093    6.9689    0.0000 C   0  0
   12.9836    7.3836    0.0000 C   0  0
   12.2578    6.9689    0.0000 C   0  0
   11.5320    7.3836    0.0000 C   0  0
   10.8062    6.9689    0.0000 C   0  0
   10.0804    7.3836    0.0000 C   0  0
    9.3547    6.9689    0.0000 C   0  0
    8.6289    7.3836    0.0000 C   0  0
    7.9031    6.9689    0.0000 C   0  0
    7.1773    7.3836    0.0000 C   0  0
    6.4516    6.9689    0.0000 C   0  0
    5.7258    7.3836    0.0000 C   0  0
    5.0000    6.9689    0.0000 C   0  0
   20.0760   10.0507    0.0000 C   0  0
   19.3502    9.6350    0.0000 C   0  0
   18.6245   10.0507    0.0000 C   0  0
   17.8987   10.0507    0.0000 C   0  0
   17.1729    9.6350    0.0000 C   0  0
   16.4471   10.0507    0.0000 C   0  0
   15.7214   10.0507    0.0000 C   0  0
   14.9956    9.6350    0.0000 C   0  0
   14.2698   10.0507    0.0000 C   0  0
   13.5440   10.0507    0.0000 C   0  0
   12.8182    9.6350    0.0000 C   0  0
   12.0925   10.0507    0.0000 C   0  0
   11.3667   10.0507    0.0000 C   0  0
   10.6409    9.6350    0.0000 C   0  0
    9.9151   10.0507    0.0000 C   0  0
    9.1894   10.0507    0.0000 C   0  0
    8.4636    9.6350    0.0000 C   0  0
    7.7378   10.0507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010683

> <Synonyms>
LMGL03010683

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010683

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23405

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.4486    7.3543    0.0000 C   0  0
   19.7371    6.9447    0.0000 C   0  0  1  0  0  0
   19.0259    7.3543    0.0000 C   0  0
   18.3144    6.9447    0.0000 O   0  0
   17.6032    7.3543    0.0000 C   0  0
   17.6032    8.1764    0.0000 O   0  0
   19.3260    6.2334    0.0000 O   0  0
   18.6147    5.8223    0.0000 C   0  0
   18.6147    5.0000    0.0000 O   0  0
   17.9035    6.2334    0.0000 C   0  0
   16.8919    6.9447    0.0000 C   0  0
   20.4486    8.1757    0.0000 O   0  0
   21.0293    8.7566    0.0000 C   0  0
   21.0293    9.5780    0.0000 C   0  0
   21.7407    8.3458    0.0000 O   0  0
   17.1867    5.8223    0.0000 C   0  0
   16.4699    6.2334    0.0000 C   0  0
   15.7530    5.8223    0.0000 C   0  0
   15.0361    6.2334    0.0000 C   0  0
   14.3193    5.8223    0.0000 C   0  0
   13.6024    6.2334    0.0000 C   0  0
   12.8855    5.8223    0.0000 C   0  0
   12.1687    6.2334    0.0000 C   0  0
   11.4518    5.8223    0.0000 C   0  0
   10.7349    6.2334    0.0000 C   0  0
   10.0181    5.8223    0.0000 C   0  0
    9.3012    6.2334    0.0000 C   0  0
    8.5843    5.8223    0.0000 C   0  0
    7.8675    6.2334    0.0000 C   0  0
    7.1506    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7169    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1751    7.3543    0.0000 C   0  0
   15.4583    6.9447    0.0000 C   0  0
   14.7414    7.3543    0.0000 C   0  0
   14.0245    6.9447    0.0000 C   0  0
   13.3077    7.3543    0.0000 C   0  0
   12.5908    6.9447    0.0000 C   0  0
   11.8740    7.3543    0.0000 C   0  0
   11.1571    6.9447    0.0000 C   0  0
   10.4402    7.3543    0.0000 C   0  0
    9.7234    6.9447    0.0000 C   0  0
    9.0065    7.3543    0.0000 C   0  0
    8.2896    6.9447    0.0000 C   0  0
    7.5728    7.3543    0.0000 C   0  0
    6.8559    6.9447    0.0000 C   0  0
   20.3131    9.9887    0.0000 C   0  0
   19.5962    9.5781    0.0000 C   0  0
   18.8793    9.9887    0.0000 C   0  0
   18.1625    9.5781    0.0000 C   0  0
   17.4456    9.9887    0.0000 C   0  0
   16.7287    9.5781    0.0000 C   0  0
   16.0119    9.9887    0.0000 C   0  0
   15.2950    9.5781    0.0000 C   0  0
   14.5781    9.9887    0.0000 C   0  0
   13.8613    9.5781    0.0000 C   0  0
   13.1444    9.9887    0.0000 C   0  0
   12.4275    9.5781    0.0000 C   0  0
   11.7107    9.9887    0.0000 C   0  0
   10.9938    9.5781    0.0000 C   0  0
   10.2769    9.9887    0.0000 C   0  0
    9.5601    9.5781    0.0000 C   0  0
    8.8432    9.9887    0.0000 C   0  0
    8.1263    9.5781    0.0000 C   0  0
    7.4095    9.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010684

> <Synonyms>
LMGL03010684

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010684

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23406

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.7620    7.3592    0.0000 C   0  0
   19.0491    6.9487    0.0000 C   0  0  1  0  0  0
   18.3364    7.3592    0.0000 C   0  0
   17.6235    6.9487    0.0000 O   0  0
   16.9108    7.3592    0.0000 C   0  0
   16.9108    8.1830    0.0000 O   0  0
   18.6371    6.2359    0.0000 O   0  0
   17.9244    5.8240    0.0000 C   0  0
   17.9244    5.0000    0.0000 O   0  0
   17.2117    6.2359    0.0000 C   0  0
   16.1981    6.9487    0.0000 C   0  0
   19.7620    8.1823    0.0000 O   0  0
   20.3440    8.7643    0.0000 C   0  0
   20.3440    9.5874    0.0000 C   0  0
   21.0568    8.3527    0.0000 O   0  0
   16.4935    5.8240    0.0000 C   0  0
   15.7751    6.2359    0.0000 C   0  0
   15.0568    5.8240    0.0000 C   0  0
   14.3384    6.2359    0.0000 C   0  0
   13.6201    5.8240    0.0000 C   0  0
   12.9018    6.2359    0.0000 C   0  0
   12.1834    5.8240    0.0000 C   0  0
   11.4651    6.2359    0.0000 C   0  0
   10.7467    5.8240    0.0000 C   0  0
   10.0284    6.2359    0.0000 C   0  0
    9.3101    5.8240    0.0000 C   0  0
    8.5917    6.2359    0.0000 C   0  0
    7.8734    5.8240    0.0000 C   0  0
    7.1550    6.2359    0.0000 C   0  0
    6.4367    5.8240    0.0000 C   0  0
    5.7183    6.2359    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4798    7.3592    0.0000 C   0  0
   14.7615    6.9487    0.0000 C   0  0
   14.0431    7.3592    0.0000 C   0  0
   13.3248    6.9487    0.0000 C   0  0
   12.6064    7.3592    0.0000 C   0  0
   11.8881    6.9487    0.0000 C   0  0
   11.1698    7.3592    0.0000 C   0  0
   10.4514    7.3592    0.0000 C   0  0
    9.7331    6.9487    0.0000 C   0  0
    9.0147    7.3592    0.0000 C   0  0
    8.2964    6.9487    0.0000 C   0  0
    7.5780    7.3592    0.0000 C   0  0
    6.8597    6.9487    0.0000 C   0  0
    6.1414    7.3592    0.0000 C   0  0
   19.6262    9.9990    0.0000 C   0  0
   18.9079    9.5875    0.0000 C   0  0
   18.1896    9.9990    0.0000 C   0  0
   17.4712    9.5875    0.0000 C   0  0
   16.7529    9.9990    0.0000 C   0  0
   16.0345    9.5875    0.0000 C   0  0
   15.3162    9.9990    0.0000 C   0  0
   14.5978    9.5875    0.0000 C   0  0
   13.8795    9.9990    0.0000 C   0  0
   13.1612    9.5875    0.0000 C   0  0
   12.4428    9.9990    0.0000 C   0  0
   11.7245    9.5875    0.0000 C   0  0
   11.0061    9.9990    0.0000 C   0  0
   10.2878    9.5875    0.0000 C   0  0
    9.5695    9.9990    0.0000 C   0  0
    8.8511    9.5875    0.0000 C   0  0
    8.1328    9.9990    0.0000 C   0  0
    7.4144    9.5875    0.0000 C   0  0
    6.6961    9.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010685

> <Synonyms>
LMGL03010685

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010685

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23407

> <Molecular_Formula>
C59H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3983    7.3689    0.0000 C   0  0
   18.6824    6.9568    0.0000 C   0  0  1  0  0  0
   17.9668    7.3689    0.0000 C   0  0
   17.2509    6.9568    0.0000 O   0  0
   16.5353    7.3689    0.0000 C   0  0
   16.5353    8.1961    0.0000 O   0  0
   18.2688    6.2411    0.0000 O   0  0
   17.5531    5.8274    0.0000 C   0  0
   17.5531    5.0000    0.0000 O   0  0
   16.8375    6.2411    0.0000 C   0  0
   15.8196    6.9568    0.0000 C   0  0
   19.3983    8.1954    0.0000 O   0  0
   19.9827    8.7799    0.0000 C   0  0
   19.9827    9.6064    0.0000 C   0  0
   20.6985    8.3665    0.0000 O   0  0
   16.1163    5.8274    0.0000 C   0  0
   15.3949    6.2411    0.0000 C   0  0
   14.6736    5.8274    0.0000 C   0  0
   13.9523    6.2411    0.0000 C   0  0
   13.2310    5.8274    0.0000 C   0  0
   12.5097    6.2411    0.0000 C   0  0
   11.7884    5.8274    0.0000 C   0  0
   11.0671    5.8274    0.0000 C   0  0
   10.3457    6.2411    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    5.8274    0.0000 C   0  0
    8.1818    6.2411    0.0000 C   0  0
    7.4605    5.8274    0.0000 C   0  0
    6.7392    5.8274    0.0000 C   0  0
    6.0179    6.2411    0.0000 C   0  0
    5.2965    5.8274    0.0000 C   0  0
   15.0984    7.3689    0.0000 C   0  0
   14.3771    6.9568    0.0000 C   0  0
   13.6558    7.3689    0.0000 C   0  0
   12.9345    6.9568    0.0000 C   0  0
   12.2131    7.3689    0.0000 C   0  0
   11.4918    6.9568    0.0000 C   0  0
   10.7705    7.3689    0.0000 C   0  0
   10.0492    6.9568    0.0000 C   0  0
    9.3279    7.3689    0.0000 C   0  0
    8.6066    6.9568    0.0000 C   0  0
    7.8853    7.3689    0.0000 C   0  0
    7.1639    6.9568    0.0000 C   0  0
    6.4426    7.3689    0.0000 C   0  0
    5.7213    6.9568    0.0000 C   0  0
    5.0000    7.3689    0.0000 C   0  0
   19.2620   10.0196    0.0000 C   0  0
   18.5407    9.6065    0.0000 C   0  0
   17.8194   10.0196    0.0000 C   0  0
   17.0980    9.6065    0.0000 C   0  0
   16.3767   10.0196    0.0000 C   0  0
   15.6554    9.6065    0.0000 C   0  0
   14.9341   10.0196    0.0000 C   0  0
   14.2128    9.6065    0.0000 C   0  0
   13.4915   10.0196    0.0000 C   0  0
   12.7702    9.6065    0.0000 C   0  0
   12.0488   10.0196    0.0000 C   0  0
   11.3275    9.6065    0.0000 C   0  0
   10.6062   10.0196    0.0000 C   0  0
    9.8849    9.6065    0.0000 C   0  0
    9.1636   10.0196    0.0000 C   0  0
    8.4423    9.6065    0.0000 C   0  0
    7.7210   10.0196    0.0000 C   0  0
    6.9996    9.6065    0.0000 C   0  0
    6.2783   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010686

> <Synonyms>
LMGL03010686

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010686

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23408

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3981    7.3689    0.0000 C   0  0
   18.6822    6.9567    0.0000 C   0  0  1  0  0  0
   17.9666    7.3689    0.0000 C   0  0
   17.2507    6.9567    0.0000 O   0  0
   16.5352    7.3689    0.0000 C   0  0
   16.5352    8.1961    0.0000 O   0  0
   18.2686    6.2410    0.0000 O   0  0
   17.5529    5.8274    0.0000 C   0  0
   17.5529    5.0000    0.0000 O   0  0
   16.8373    6.2410    0.0000 C   0  0
   15.8195    6.9567    0.0000 C   0  0
   19.3981    8.1954    0.0000 O   0  0
   19.9825    8.7798    0.0000 C   0  0
   19.9825    9.6063    0.0000 C   0  0
   20.6983    8.3665    0.0000 O   0  0
   16.1161    5.8274    0.0000 C   0  0
   15.3948    6.2410    0.0000 C   0  0
   14.6735    5.8274    0.0000 C   0  0
   13.9522    6.2410    0.0000 C   0  0
   13.2309    5.8274    0.0000 C   0  0
   12.5096    6.2410    0.0000 C   0  0
   11.7883    5.8274    0.0000 C   0  0
   11.0670    5.8274    0.0000 C   0  0
   10.3457    6.2410    0.0000 C   0  0
    9.6244    5.8274    0.0000 C   0  0
    8.9031    5.8274    0.0000 C   0  0
    8.1818    6.2410    0.0000 C   0  0
    7.4604    5.8274    0.0000 C   0  0
    6.7391    6.2410    0.0000 C   0  0
    6.0178    5.8274    0.0000 C   0  0
    5.2965    6.2410    0.0000 C   0  0
   15.0983    7.3689    0.0000 C   0  0
   14.3770    6.9567    0.0000 C   0  0
   13.6556    7.3689    0.0000 C   0  0
   12.9343    6.9567    0.0000 C   0  0
   12.2130    7.3689    0.0000 C   0  0
   11.4917    6.9567    0.0000 C   0  0
   10.7704    7.3689    0.0000 C   0  0
   10.0491    7.3689    0.0000 C   0  0
    9.3278    6.9567    0.0000 C   0  0
    8.6065    7.3689    0.0000 C   0  0
    7.8852    6.9567    0.0000 C   0  0
    7.1639    7.3689    0.0000 C   0  0
    6.4426    6.9567    0.0000 C   0  0
    5.7213    7.3689    0.0000 C   0  0
    5.0000    6.9567    0.0000 C   0  0
   19.2618   10.0196    0.0000 C   0  0
   18.5405    9.6064    0.0000 C   0  0
   17.8192   10.0196    0.0000 C   0  0
   17.0979    9.6064    0.0000 C   0  0
   16.3766   10.0196    0.0000 C   0  0
   15.6553    9.6064    0.0000 C   0  0
   14.9340   10.0196    0.0000 C   0  0
   14.2127    9.6064    0.0000 C   0  0
   13.4914   10.0196    0.0000 C   0  0
   12.7700    9.6064    0.0000 C   0  0
   12.0487   10.0196    0.0000 C   0  0
   11.3274    9.6064    0.0000 C   0  0
   10.6061   10.0196    0.0000 C   0  0
    9.8848    9.6064    0.0000 C   0  0
    9.1635   10.0196    0.0000 C   0  0
    8.4422    9.6064    0.0000 C   0  0
    7.7209   10.0196    0.0000 C   0  0
    6.9996    9.6064    0.0000 C   0  0
    6.2783   10.0196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010687

> <Synonyms>
LMGL03010687

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010687

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23409

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3979    7.3688    0.0000 C   0  0
   18.6820    6.9567    0.0000 C   0  0  1  0  0  0
   17.9665    7.3688    0.0000 C   0  0
   17.2506    6.9567    0.0000 O   0  0
   16.5350    7.3688    0.0000 C   0  0
   16.5350    8.1960    0.0000 O   0  0
   18.2684    6.2410    0.0000 O   0  0
   17.5527    5.8274    0.0000 C   0  0
   17.5527    5.0000    0.0000 O   0  0
   16.8371    6.2410    0.0000 C   0  0
   15.8193    6.9567    0.0000 C   0  0
   19.3979    8.1953    0.0000 O   0  0
   19.9823    8.7798    0.0000 C   0  0
   19.9823    9.6063    0.0000 C   0  0
   20.6981    8.3664    0.0000 O   0  0
   16.1159    5.8274    0.0000 C   0  0
   15.3946    6.2410    0.0000 C   0  0
   14.6734    5.8274    0.0000 C   0  0
   13.9521    6.2410    0.0000 C   0  0
   13.2308    5.8274    0.0000 C   0  0
   12.5095    6.2410    0.0000 C   0  0
   11.7882    5.8274    0.0000 C   0  0
   11.0669    5.8274    0.0000 C   0  0
   10.3456    6.2410    0.0000 C   0  0
    9.6243    5.8274    0.0000 C   0  0
    8.9030    6.2410    0.0000 C   0  0
    8.1817    5.8274    0.0000 C   0  0
    7.4604    6.2410    0.0000 C   0  0
    6.7391    5.8274    0.0000 C   0  0
    6.0178    6.2410    0.0000 C   0  0
    5.2965    5.8274    0.0000 C   0  0
   15.0981    7.3688    0.0000 C   0  0
   14.3768    6.9567    0.0000 C   0  0
   13.6555    7.3688    0.0000 C   0  0
   12.9342    6.9567    0.0000 C   0  0
   12.2129    7.3688    0.0000 C   0  0
   11.4916    6.9567    0.0000 C   0  0
   10.7704    7.3688    0.0000 C   0  0
   10.0491    7.3688    0.0000 C   0  0
    9.3278    6.9567    0.0000 C   0  0
    8.6065    7.3688    0.0000 C   0  0
    7.8852    7.3688    0.0000 C   0  0
    7.1639    6.9567    0.0000 C   0  0
    6.4426    7.3688    0.0000 C   0  0
    5.7213    6.9567    0.0000 C   0  0
    5.0000    7.3688    0.0000 C   0  0
   19.2616   10.0195    0.0000 C   0  0
   18.5403    9.6064    0.0000 C   0  0
   17.8190   10.0195    0.0000 C   0  0
   17.0977    9.6064    0.0000 C   0  0
   16.3764   10.0195    0.0000 C   0  0
   15.6551    9.6064    0.0000 C   0  0
   14.9338   10.0195    0.0000 C   0  0
   14.2125    9.6064    0.0000 C   0  0
   13.4912   10.0195    0.0000 C   0  0
   12.7699    9.6064    0.0000 C   0  0
   12.0486   10.0195    0.0000 C   0  0
   11.3274    9.6064    0.0000 C   0  0
   10.6061   10.0195    0.0000 C   0  0
    9.8848    9.6064    0.0000 C   0  0
    9.1635   10.0195    0.0000 C   0  0
    8.4422    9.6064    0.0000 C   0  0
    7.7209   10.0195    0.0000 C   0  0
    6.9996    9.6064    0.0000 C   0  0
    6.2783   10.0195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010688

> <Synonyms>
LMGL03010688

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010688

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23410

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0268    7.3544    0.0000 C   0  0
   19.3153    6.9448    0.0000 C   0  0  1  0  0  0
   18.6041    7.3544    0.0000 C   0  0
   17.8926    6.9448    0.0000 O   0  0
   17.1814    7.3544    0.0000 C   0  0
   17.1814    8.1765    0.0000 O   0  0
   18.9042    6.2334    0.0000 O   0  0
   18.1929    5.8223    0.0000 C   0  0
   18.1929    5.0000    0.0000 O   0  0
   17.4817    6.2334    0.0000 C   0  0
   16.4701    6.9448    0.0000 C   0  0
   20.0268    8.1758    0.0000 O   0  0
   20.6076    8.7567    0.0000 C   0  0
   20.6076    9.5781    0.0000 C   0  0
   21.3190    8.3459    0.0000 O   0  0
   16.7649    5.8223    0.0000 C   0  0
   16.0480    6.2334    0.0000 C   0  0
   15.3311    5.8223    0.0000 C   0  0
   14.6142    6.2334    0.0000 C   0  0
   13.8973    5.8223    0.0000 C   0  0
   13.1805    6.2334    0.0000 C   0  0
   12.4636    5.8223    0.0000 C   0  0
   11.7467    6.2334    0.0000 C   0  0
   11.0298    5.8223    0.0000 C   0  0
   10.3129    6.2334    0.0000 C   0  0
    9.5960    5.8223    0.0000 C   0  0
    8.8791    6.2334    0.0000 C   0  0
    8.1623    5.8223    0.0000 C   0  0
    7.4454    6.2334    0.0000 C   0  0
    6.7285    5.8223    0.0000 C   0  0
    6.0116    6.2334    0.0000 C   0  0
   15.7533    7.3544    0.0000 C   0  0
   15.0364    6.9448    0.0000 C   0  0
   14.3195    7.3544    0.0000 C   0  0
   13.6026    6.9448    0.0000 C   0  0
   12.8857    7.3544    0.0000 C   0  0
   12.1689    6.9448    0.0000 C   0  0
   11.4520    7.3544    0.0000 C   0  0
   10.7351    6.9448    0.0000 C   0  0
   10.0182    7.3544    0.0000 C   0  0
    9.3013    6.9448    0.0000 C   0  0
    8.5844    7.3544    0.0000 C   0  0
    7.8675    6.9448    0.0000 C   0  0
    7.1507    7.3544    0.0000 C   0  0
    6.4338    6.9448    0.0000 C   0  0
    5.7169    7.3544    0.0000 C   0  0
    5.0000    6.9448    0.0000 C   0  0
   19.8913    9.9888    0.0000 C   0  0
   19.1744    9.5782    0.0000 C   0  0
   18.4575    9.9888    0.0000 C   0  0
   17.7407    9.5782    0.0000 C   0  0
   17.0238    9.9888    0.0000 C   0  0
   16.3069    9.5782    0.0000 C   0  0
   15.5900    9.9888    0.0000 C   0  0
   14.8731    9.5782    0.0000 C   0  0
   14.1562    9.9888    0.0000 C   0  0
   13.4393    9.5782    0.0000 C   0  0
   12.7225    9.9888    0.0000 C   0  0
   12.0056    9.5782    0.0000 C   0  0
   11.2887    9.9888    0.0000 C   0  0
   10.5718    9.5782    0.0000 C   0  0
    9.8549    9.9888    0.0000 C   0  0
    9.1380    9.5782    0.0000 C   0  0
    8.4211    9.9888    0.0000 C   0  0
    7.7043    9.5782    0.0000 C   0  0
    6.9874    9.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010689

> <Synonyms>
LMGL03010689

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010689

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23411

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7318    7.3543    0.0000 C   0  0
   19.0203    6.9447    0.0000 C   0  0  1  0  0  0
   18.3091    7.3543    0.0000 C   0  0
   17.5976    6.9447    0.0000 O   0  0
   16.8864    7.3543    0.0000 C   0  0
   16.8864    8.1764    0.0000 O   0  0
   18.6092    6.2334    0.0000 O   0  0
   17.8979    5.8223    0.0000 C   0  0
   17.8979    5.0000    0.0000 O   0  0
   17.1867    6.2334    0.0000 C   0  0
   16.1751    6.9447    0.0000 C   0  0
   19.7318    8.1757    0.0000 O   0  0
   20.3125    8.7566    0.0000 C   0  0
   20.3125    9.5780    0.0000 C   0  0
   21.0239    8.3458    0.0000 O   0  0
   16.4699    5.8223    0.0000 C   0  0
   15.7530    6.2334    0.0000 C   0  0
   15.0362    5.8223    0.0000 C   0  0
   14.3193    6.2334    0.0000 C   0  0
   13.6024    5.8223    0.0000 C   0  0
   12.8856    6.2334    0.0000 C   0  0
   12.1687    5.8223    0.0000 C   0  0
   11.4518    6.2334    0.0000 C   0  0
   10.7350    5.8223    0.0000 C   0  0
   10.0181    6.2334    0.0000 C   0  0
    9.3012    5.8223    0.0000 C   0  0
    8.5843    6.2334    0.0000 C   0  0
    7.8675    5.8223    0.0000 C   0  0
    7.1506    6.2334    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7169    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   15.4583    7.3543    0.0000 C   0  0
   14.7415    6.9447    0.0000 C   0  0
   14.0246    7.3543    0.0000 C   0  0
   13.3077    6.9447    0.0000 C   0  0
   12.5909    7.3543    0.0000 C   0  0
   11.8740    6.9447    0.0000 C   0  0
   11.1571    7.3543    0.0000 C   0  0
   10.4402    6.9447    0.0000 C   0  0
    9.7234    7.3543    0.0000 C   0  0
    9.0065    6.9447    0.0000 C   0  0
    8.2896    7.3543    0.0000 C   0  0
    7.5728    6.9447    0.0000 C   0  0
    6.8559    7.3543    0.0000 C   0  0
    6.1390    6.9447    0.0000 C   0  0
   19.5963    9.9887    0.0000 C   0  0
   18.8794    9.5781    0.0000 C   0  0
   18.1625    9.9887    0.0000 C   0  0
   17.4457    9.5781    0.0000 C   0  0
   16.7288    9.9887    0.0000 C   0  0
   16.0119    9.5781    0.0000 C   0  0
   15.2950    9.9887    0.0000 C   0  0
   14.5782    9.5781    0.0000 C   0  0
   13.8613    9.9887    0.0000 C   0  0
   13.1444    9.5781    0.0000 C   0  0
   12.4276    9.9887    0.0000 C   0  0
   11.7107    9.5781    0.0000 C   0  0
   10.9938    9.9887    0.0000 C   0  0
   10.2770    9.5781    0.0000 C   0  0
    9.5601    9.9887    0.0000 C   0  0
    8.8432    9.5781    0.0000 C   0  0
    8.1263    9.9887    0.0000 C   0  0
    7.4095    9.5781    0.0000 C   0  0
    6.6926    9.9887    0.0000 C   0  0
    5.9757    9.5781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010690

> <Synonyms>
LMGL03010690

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010690

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23412

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1305    7.3737    0.0000 C   0  0
   18.4131    6.9607    0.0000 C   0  0  1  0  0  0
   17.6961    7.3737    0.0000 C   0  0
   16.9787    6.9607    0.0000 O   0  0
   16.2617    7.3737    0.0000 C   0  0
   16.2617    8.2026    0.0000 O   0  0
   17.9986    6.2436    0.0000 O   0  0
   17.2815    5.8291    0.0000 C   0  0
   17.2815    5.0000    0.0000 O   0  0
   16.5644    6.2436    0.0000 C   0  0
   15.5445    6.9607    0.0000 C   0  0
   19.1305    8.2019    0.0000 O   0  0
   19.7161    8.7876    0.0000 C   0  0
   19.7161    9.6158    0.0000 C   0  0
   20.4333    8.3734    0.0000 O   0  0
   15.8417    5.8291    0.0000 C   0  0
   15.1190    6.2436    0.0000 C   0  0
   14.3962    5.8291    0.0000 C   0  0
   13.6734    6.2436    0.0000 C   0  0
   12.9506    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7823    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1683    5.8291    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   14.8218    7.3737    0.0000 C   0  0
   14.0990    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6535    6.9607    0.0000 C   0  0
   11.9307    7.3737    0.0000 C   0  0
   11.2079    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    7.3737    0.0000 C   0  0
    9.0396    6.9607    0.0000 C   0  0
    8.3168    7.3737    0.0000 C   0  0
    7.5940    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
    6.1484    6.9607    0.0000 C   0  0
    5.4256    7.3737    0.0000 C   0  0
   18.9939   10.0299    0.0000 C   0  0
   18.2711    9.6159    0.0000 C   0  0
   17.5483   10.0299    0.0000 C   0  0
   16.8255    9.6159    0.0000 C   0  0
   16.1027   10.0299    0.0000 C   0  0
   15.3800    9.6159    0.0000 C   0  0
   14.6572   10.0299    0.0000 C   0  0
   13.9344    9.6159    0.0000 C   0  0
   13.2116   10.0299    0.0000 C   0  0
   12.4888    9.6159    0.0000 C   0  0
   11.7660   10.0299    0.0000 C   0  0
   11.0433    9.6159    0.0000 C   0  0
   10.3205   10.0299    0.0000 C   0  0
    9.5977    9.6159    0.0000 C   0  0
    8.8749   10.0299    0.0000 C   0  0
    8.1521    9.6159    0.0000 C   0  0
    7.4294   10.0299    0.0000 C   0  0
    6.7066    9.6159    0.0000 C   0  0
    5.9838   10.0299    0.0000 C   0  0
    5.2610    9.6159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010691

> <Synonyms>
LMGL03010691

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010691

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23413

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3676    7.3639    0.0000 C   0  0
   18.6532    6.9526    0.0000 C   0  0  1  0  0  0
   17.9391    7.3639    0.0000 C   0  0
   17.2248    6.9526    0.0000 O   0  0
   16.5107    7.3639    0.0000 C   0  0
   16.5107    8.1893    0.0000 O   0  0
   18.2405    6.2384    0.0000 O   0  0
   17.5263    5.8256    0.0000 C   0  0
   17.5263    5.0000    0.0000 O   0  0
   16.8122    6.2384    0.0000 C   0  0
   15.7965    6.9526    0.0000 C   0  0
   19.3676    8.1886    0.0000 O   0  0
   19.9507    8.7718    0.0000 C   0  0
   19.9507    9.5966    0.0000 C   0  0
   20.6650    8.3593    0.0000 O   0  0
   16.0925    5.8256    0.0000 C   0  0
   15.3728    6.2384    0.0000 C   0  0
   14.6530    5.8256    0.0000 C   0  0
   13.9332    6.2384    0.0000 C   0  0
   13.2134    5.8256    0.0000 C   0  0
   12.4937    6.2384    0.0000 C   0  0
   11.7739    5.8256    0.0000 C   0  0
   11.0541    5.8256    0.0000 C   0  0
   10.3343    6.2384    0.0000 C   0  0
    9.6146    5.8256    0.0000 C   0  0
    8.8948    5.8256    0.0000 C   0  0
    8.1750    6.2384    0.0000 C   0  0
    7.4552    5.8256    0.0000 C   0  0
    6.7355    6.2384    0.0000 C   0  0
    6.0157    5.8256    0.0000 C   0  0
    5.2959    6.2384    0.0000 C   0  0
   15.0768    7.3639    0.0000 C   0  0
   14.3571    6.9526    0.0000 C   0  0
   13.6373    7.3639    0.0000 C   0  0
   12.9175    6.9526    0.0000 C   0  0
   12.1977    7.3639    0.0000 C   0  0
   11.4780    6.9526    0.0000 C   0  0
   10.7582    7.3639    0.0000 C   0  0
   10.0384    6.9526    0.0000 C   0  0
    9.3186    7.3639    0.0000 C   0  0
    8.5989    6.9526    0.0000 C   0  0
    7.8791    7.3639    0.0000 C   0  0
    7.1593    6.9526    0.0000 C   0  0
    6.4395    7.3639    0.0000 C   0  0
    5.7198    6.9526    0.0000 C   0  0
    5.0000    7.3639    0.0000 C   0  0
   19.2315   10.0089    0.0000 C   0  0
   18.5118    9.5967    0.0000 C   0  0
   17.7920   10.0089    0.0000 C   0  0
   17.0722    9.5967    0.0000 C   0  0
   16.3524   10.0089    0.0000 C   0  0
   15.6327    9.5967    0.0000 C   0  0
   14.9129   10.0089    0.0000 C   0  0
   14.1931    9.5967    0.0000 C   0  0
   13.4733   10.0089    0.0000 C   0  0
   12.7536    9.5967    0.0000 C   0  0
   12.0338   10.0089    0.0000 C   0  0
   11.3140    9.5967    0.0000 C   0  0
   10.5942   10.0089    0.0000 C   0  0
    9.8745    9.5967    0.0000 C   0  0
    9.1547   10.0089    0.0000 C   0  0
    8.4349    9.5967    0.0000 C   0  0
    7.7152   10.0089    0.0000 C   0  0
    6.9954    9.5967    0.0000 C   0  0
    6.2756   10.0089    0.0000 C   0  0
    5.5558    9.5967    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010692

> <Synonyms>
LMGL03010692

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010692

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23414

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3674    7.3638    0.0000 C   0  0
   18.6530    6.9526    0.0000 C   0  0  1  0  0  0
   17.9390    7.3638    0.0000 C   0  0
   17.2246    6.9526    0.0000 O   0  0
   16.5105    7.3638    0.0000 C   0  0
   16.5105    8.1893    0.0000 O   0  0
   18.2403    6.2384    0.0000 O   0  0
   17.5261    5.8256    0.0000 C   0  0
   17.5261    5.0000    0.0000 O   0  0
   16.8120    6.2384    0.0000 C   0  0
   15.7964    6.9526    0.0000 C   0  0
   19.3674    8.1886    0.0000 O   0  0
   19.9505    8.7718    0.0000 C   0  0
   19.9505    9.5965    0.0000 C   0  0
   20.6648    8.3593    0.0000 O   0  0
   16.0924    5.8256    0.0000 C   0  0
   15.3726    6.2384    0.0000 C   0  0
   14.6528    5.8256    0.0000 C   0  0
   13.9331    6.2384    0.0000 C   0  0
   13.2133    5.8256    0.0000 C   0  0
   12.4936    6.2384    0.0000 C   0  0
   11.7738    5.8256    0.0000 C   0  0
   11.0540    5.8256    0.0000 C   0  0
   10.3343    6.2384    0.0000 C   0  0
    9.6145    5.8256    0.0000 C   0  0
    8.8947    6.2384    0.0000 C   0  0
    8.1750    5.8256    0.0000 C   0  0
    7.4552    6.2384    0.0000 C   0  0
    6.7354    5.8256    0.0000 C   0  0
    6.0157    6.2384    0.0000 C   0  0
    5.2959    5.8256    0.0000 C   0  0
   15.0767    7.3638    0.0000 C   0  0
   14.3569    6.9526    0.0000 C   0  0
   13.6372    7.3638    0.0000 C   0  0
   12.9174    6.9526    0.0000 C   0  0
   12.1976    7.3638    0.0000 C   0  0
   11.4779    6.9526    0.0000 C   0  0
   10.7581    7.3638    0.0000 C   0  0
   10.0384    7.3638    0.0000 C   0  0
    9.3186    6.9526    0.0000 C   0  0
    8.5988    7.3638    0.0000 C   0  0
    7.8791    6.9526    0.0000 C   0  0
    7.1593    7.3638    0.0000 C   0  0
    6.4395    6.9526    0.0000 C   0  0
    5.7198    7.3638    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
   19.2313   10.0089    0.0000 C   0  0
   18.5116    9.5966    0.0000 C   0  0
   17.7918   10.0089    0.0000 C   0  0
   17.0721    9.5966    0.0000 C   0  0
   16.3523   10.0089    0.0000 C   0  0
   15.6325    9.5966    0.0000 C   0  0
   14.9128   10.0089    0.0000 C   0  0
   14.1930    9.5966    0.0000 C   0  0
   13.4732   10.0089    0.0000 C   0  0
   12.7535    9.5966    0.0000 C   0  0
   12.0337   10.0089    0.0000 C   0  0
   11.3139    9.5966    0.0000 C   0  0
   10.5942   10.0089    0.0000 C   0  0
    9.8744    9.5966    0.0000 C   0  0
    9.1546   10.0089    0.0000 C   0  0
    8.4349    9.5966    0.0000 C   0  0
    7.7151   10.0089    0.0000 C   0  0
    6.9953    9.5966    0.0000 C   0  0
    6.2756   10.0089    0.0000 C   0  0
    5.5558    9.5966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010693

> <Synonyms>
LMGL03010693

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010693

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23415

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3672    7.3638    0.0000 C   0  0
   18.6529    6.9525    0.0000 C   0  0  1  0  0  0
   17.9388    7.3638    0.0000 C   0  0
   17.2244    6.9525    0.0000 O   0  0
   16.5104    7.3638    0.0000 C   0  0
   16.5104    8.1892    0.0000 O   0  0
   18.2401    6.2384    0.0000 O   0  0
   17.5259    5.8256    0.0000 C   0  0
   17.5259    5.0000    0.0000 O   0  0
   16.8119    6.2384    0.0000 C   0  0
   15.7962    6.9525    0.0000 C   0  0
   19.3672    8.1885    0.0000 O   0  0
   19.9503    8.7717    0.0000 C   0  0
   19.9503    9.5964    0.0000 C   0  0
   20.6646    8.3593    0.0000 O   0  0
   16.0922    5.8256    0.0000 C   0  0
   15.3725    6.2384    0.0000 C   0  0
   14.6527    5.8256    0.0000 C   0  0
   13.9330    6.2384    0.0000 C   0  0
   13.2132    5.8256    0.0000 C   0  0
   12.4934    6.2384    0.0000 C   0  0
   11.7737    5.8256    0.0000 C   0  0
   11.0539    6.2384    0.0000 C   0  0
   10.3342    5.8256    0.0000 C   0  0
    9.6144    6.2384    0.0000 C   0  0
    8.8947    5.8256    0.0000 C   0  0
    8.1749    6.2384    0.0000 C   0  0
    7.4552    5.8256    0.0000 C   0  0
    6.7354    6.2384    0.0000 C   0  0
    6.0157    5.8256    0.0000 C   0  0
    5.2959    6.2384    0.0000 C   0  0
   15.0766    7.3638    0.0000 C   0  0
   14.3568    6.9525    0.0000 C   0  0
   13.6371    7.3638    0.0000 C   0  0
   12.9173    6.9525    0.0000 C   0  0
   12.1975    7.3638    0.0000 C   0  0
   11.4778    6.9525    0.0000 C   0  0
   10.7580    7.3638    0.0000 C   0  0
   10.0383    7.3638    0.0000 C   0  0
    9.3185    6.9525    0.0000 C   0  0
    8.5988    7.3638    0.0000 C   0  0
    7.8790    7.3638    0.0000 C   0  0
    7.1593    6.9525    0.0000 C   0  0
    6.4395    7.3638    0.0000 C   0  0
    5.7198    6.9525    0.0000 C   0  0
    5.0000    7.3638    0.0000 C   0  0
   19.2312   10.0088    0.0000 C   0  0
   18.5114    9.5965    0.0000 C   0  0
   17.7916   10.0088    0.0000 C   0  0
   17.0719    9.5965    0.0000 C   0  0
   16.3521   10.0088    0.0000 C   0  0
   15.6324    9.5965    0.0000 C   0  0
   14.9126   10.0088    0.0000 C   0  0
   14.1929    9.5965    0.0000 C   0  0
   13.4731   10.0088    0.0000 C   0  0
   12.7534    9.5965    0.0000 C   0  0
   12.0336   10.0088    0.0000 C   0  0
   11.3139    9.5965    0.0000 C   0  0
   10.5941   10.0088    0.0000 C   0  0
    9.8743    9.5965    0.0000 C   0  0
    9.1546   10.0088    0.0000 C   0  0
    8.4348    9.5965    0.0000 C   0  0
    7.7151   10.0088    0.0000 C   0  0
    6.9953    9.5965    0.0000 C   0  0
    6.2756   10.0088    0.0000 C   0  0
    5.5558    9.5965    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010694

> <Synonyms>
LMGL03010694

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010694

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23416

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1306    7.3738    0.0000 C   0  0
   18.4133    6.9608    0.0000 C   0  0  1  0  0  0
   17.6962    7.3738    0.0000 C   0  0
   16.9788    6.9608    0.0000 O   0  0
   16.2618    7.3738    0.0000 C   0  0
   16.2618    8.2027    0.0000 O   0  0
   17.9988    6.2436    0.0000 O   0  0
   17.2816    5.8291    0.0000 C   0  0
   17.2816    5.0000    0.0000 O   0  0
   16.5645    6.2436    0.0000 C   0  0
   15.5446    6.9608    0.0000 C   0  0
   19.1306    8.2020    0.0000 O   0  0
   19.7162    8.7876    0.0000 C   0  0
   19.7162    9.6158    0.0000 C   0  0
   20.4335    8.3734    0.0000 O   0  0
   15.8418    5.8291    0.0000 C   0  0
   15.1190    6.2436    0.0000 C   0  0
   14.3963    5.8291    0.0000 C   0  0
   13.6735    6.2436    0.0000 C   0  0
   12.9507    5.8291    0.0000 C   0  0
   12.2279    6.2436    0.0000 C   0  0
   11.5051    5.8291    0.0000 C   0  0
   10.7823    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8912    6.2436    0.0000 C   0  0
    7.1684    5.8291    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   14.8219    7.3738    0.0000 C   0  0
   14.0991    6.9608    0.0000 C   0  0
   13.3763    7.3738    0.0000 C   0  0
   12.6535    6.9608    0.0000 C   0  0
   11.9307    7.3738    0.0000 C   0  0
   11.2080    6.9608    0.0000 C   0  0
   10.4852    7.3738    0.0000 C   0  0
    9.7624    6.9608    0.0000 C   0  0
    9.0396    7.3738    0.0000 C   0  0
    8.3168    6.9608    0.0000 C   0  0
    7.5940    7.3738    0.0000 C   0  0
    6.8712    6.9608    0.0000 C   0  0
    6.1484    7.3738    0.0000 C   0  0
    5.4256    6.9608    0.0000 C   0  0
   18.9940   10.0299    0.0000 C   0  0
   18.2712    9.6159    0.0000 C   0  0
   17.5484   10.0299    0.0000 C   0  0
   16.8256    9.6159    0.0000 C   0  0
   16.1028   10.0299    0.0000 C   0  0
   15.3801    9.6159    0.0000 C   0  0
   14.6573   10.0299    0.0000 C   0  0
   13.9345    9.6159    0.0000 C   0  0
   13.2117   10.0299    0.0000 C   0  0
   12.4889    9.6159    0.0000 C   0  0
   11.7661   10.0299    0.0000 C   0  0
   11.0433   10.0299    0.0000 C   0  0
   10.3205    9.6159    0.0000 C   0  0
    9.5977   10.0299    0.0000 C   0  0
    8.8750    9.6159    0.0000 C   0  0
    8.1522   10.0299    0.0000 C   0  0
    7.4294    9.6159    0.0000 C   0  0
    6.7066   10.0299    0.0000 C   0  0
    5.9838    9.6159    0.0000 C   0  0
    5.2610   10.0299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010695

> <Synonyms>
LMGL03010695

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010695

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23417

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1304    7.3737    0.0000 C   0  0
   18.4131    6.9607    0.0000 C   0  0  1  0  0  0
   17.6960    7.3737    0.0000 C   0  0
   16.9787    6.9607    0.0000 O   0  0
   16.2616    7.3737    0.0000 C   0  0
   16.2616    8.2026    0.0000 O   0  0
   17.9986    6.2436    0.0000 O   0  0
   17.2814    5.8291    0.0000 C   0  0
   17.2814    5.0000    0.0000 O   0  0
   16.5644    6.2436    0.0000 C   0  0
   15.5444    6.9607    0.0000 C   0  0
   19.1304    8.2019    0.0000 O   0  0
   19.7160    8.7876    0.0000 C   0  0
   19.7160    9.6157    0.0000 C   0  0
   20.4332    8.3734    0.0000 O   0  0
   15.8417    5.8291    0.0000 C   0  0
   15.1189    6.2436    0.0000 C   0  0
   14.3961    5.8291    0.0000 C   0  0
   13.6733    6.2436    0.0000 C   0  0
   12.9506    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1683    5.8291    0.0000 C   0  0
    6.4456    6.2436    0.0000 C   0  0
    5.7228    5.8291    0.0000 C   0  0
    5.0000    6.2436    0.0000 C   0  0
   14.8218    7.3737    0.0000 C   0  0
   14.0990    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6534    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2079    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    7.3737    0.0000 C   0  0
    9.0395    6.9607    0.0000 C   0  0
    8.3168    7.3737    0.0000 C   0  0
    7.5940    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
    6.1484    6.9607    0.0000 C   0  0
    5.4256    7.3737    0.0000 C   0  0
   18.9938   10.0298    0.0000 C   0  0
   18.2710    9.6158    0.0000 C   0  0
   17.5482   10.0298    0.0000 C   0  0
   16.8255    9.6158    0.0000 C   0  0
   16.1027   10.0298    0.0000 C   0  0
   15.3799    9.6158    0.0000 C   0  0
   14.6571   10.0298    0.0000 C   0  0
   13.9344    9.6158    0.0000 C   0  0
   13.2116   10.0298    0.0000 C   0  0
   12.4888    9.6158    0.0000 C   0  0
   11.7660   10.0298    0.0000 C   0  0
   11.0432   10.0298    0.0000 C   0  0
   10.3205    9.6158    0.0000 C   0  0
    9.5977   10.0298    0.0000 C   0  0
    8.8749    9.6158    0.0000 C   0  0
    8.1521   10.0298    0.0000 C   0  0
    7.4293    9.6158    0.0000 C   0  0
    6.7066   10.0298    0.0000 C   0  0
    5.9838    9.6158    0.0000 C   0  0
    5.2610   10.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010696

> <Synonyms>
LMGL03010696

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010696

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23418

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3675    7.3638    0.0000 C   0  0
   18.6532    6.9526    0.0000 C   0  0  1  0  0  0
   17.9391    7.3638    0.0000 C   0  0
   17.2247    6.9526    0.0000 O   0  0
   16.5106    7.3638    0.0000 C   0  0
   16.5106    8.1893    0.0000 O   0  0
   18.2404    6.2384    0.0000 O   0  0
   17.5262    5.8256    0.0000 C   0  0
   17.5262    5.0000    0.0000 O   0  0
   16.8121    6.2384    0.0000 C   0  0
   15.7965    6.9526    0.0000 C   0  0
   19.3675    8.1886    0.0000 O   0  0
   19.9507    8.7718    0.0000 C   0  0
   19.9507    9.5965    0.0000 C   0  0
   20.6649    8.3593    0.0000 O   0  0
   16.0925    5.8256    0.0000 C   0  0
   15.3727    6.2384    0.0000 C   0  0
   14.6529    5.8256    0.0000 C   0  0
   13.9332    6.2384    0.0000 C   0  0
   13.2134    5.8256    0.0000 C   0  0
   12.4936    6.2384    0.0000 C   0  0
   11.7738    5.8256    0.0000 C   0  0
   11.0541    5.8256    0.0000 C   0  0
   10.3343    6.2384    0.0000 C   0  0
    9.6145    5.8256    0.0000 C   0  0
    8.8948    6.2384    0.0000 C   0  0
    8.1750    5.8256    0.0000 C   0  0
    7.4552    6.2384    0.0000 C   0  0
    6.7354    5.8256    0.0000 C   0  0
    6.0157    6.2384    0.0000 C   0  0
    5.2959    5.8256    0.0000 C   0  0
   15.0768    7.3638    0.0000 C   0  0
   14.3570    6.9526    0.0000 C   0  0
   13.6373    7.3638    0.0000 C   0  0
   12.9175    6.9526    0.0000 C   0  0
   12.1977    7.3638    0.0000 C   0  0
   11.4779    6.9526    0.0000 C   0  0
   10.7582    7.3638    0.0000 C   0  0
   10.0384    6.9526    0.0000 C   0  0
    9.3186    7.3638    0.0000 C   0  0
    8.5989    6.9526    0.0000 C   0  0
    7.8791    7.3638    0.0000 C   0  0
    7.1593    6.9526    0.0000 C   0  0
    6.4395    7.3638    0.0000 C   0  0
    5.7198    6.9526    0.0000 C   0  0
    5.0000    7.3638    0.0000 C   0  0
   19.2315   10.0089    0.0000 C   0  0
   18.5117    9.5966    0.0000 C   0  0
   17.7919   10.0089    0.0000 C   0  0
   17.0722    9.5966    0.0000 C   0  0
   16.3524   10.0089    0.0000 C   0  0
   15.6326    9.5966    0.0000 C   0  0
   14.9129   10.0089    0.0000 C   0  0
   14.1931    9.5966    0.0000 C   0  0
   13.4733   10.0089    0.0000 C   0  0
   12.7535    9.5966    0.0000 C   0  0
   12.0338   10.0089    0.0000 C   0  0
   11.3140   10.0089    0.0000 C   0  0
   10.5942    9.5966    0.0000 C   0  0
    9.8745   10.0089    0.0000 C   0  0
    9.1547    9.5966    0.0000 C   0  0
    8.4349   10.0089    0.0000 C   0  0
    7.7151    9.5966    0.0000 C   0  0
    6.9954   10.0089    0.0000 C   0  0
    6.2756    9.5966    0.0000 C   0  0
    5.5558   10.0089    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010697

> <Synonyms>
LMGL03010697

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010697

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23419

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3673    7.3638    0.0000 C   0  0
   18.6530    6.9526    0.0000 C   0  0  1  0  0  0
   17.9389    7.3638    0.0000 C   0  0
   17.2246    6.9526    0.0000 O   0  0
   16.5105    7.3638    0.0000 C   0  0
   16.5105    8.1892    0.0000 O   0  0
   18.2402    6.2384    0.0000 O   0  0
   17.5261    5.8256    0.0000 C   0  0
   17.5261    5.0000    0.0000 O   0  0
   16.8120    6.2384    0.0000 C   0  0
   15.7963    6.9526    0.0000 C   0  0
   19.3673    8.1885    0.0000 O   0  0
   19.9504    8.7718    0.0000 C   0  0
   19.9504    9.5965    0.0000 C   0  0
   20.6647    8.3593    0.0000 O   0  0
   16.0923    5.8256    0.0000 C   0  0
   15.3726    6.2384    0.0000 C   0  0
   14.6528    5.8256    0.0000 C   0  0
   13.9330    6.2384    0.0000 C   0  0
   13.2133    5.8256    0.0000 C   0  0
   12.4935    6.2384    0.0000 C   0  0
   11.7738    5.8256    0.0000 C   0  0
   11.0540    6.2384    0.0000 C   0  0
   10.3342    5.8256    0.0000 C   0  0
    9.6145    6.2384    0.0000 C   0  0
    8.8947    5.8256    0.0000 C   0  0
    8.1749    6.2384    0.0000 C   0  0
    7.4552    5.8256    0.0000 C   0  0
    6.7354    6.2384    0.0000 C   0  0
    6.0157    5.8256    0.0000 C   0  0
    5.2959    6.2384    0.0000 C   0  0
   15.0767    7.3638    0.0000 C   0  0
   14.3569    6.9526    0.0000 C   0  0
   13.6371    7.3638    0.0000 C   0  0
   12.9174    6.9526    0.0000 C   0  0
   12.1976    7.3638    0.0000 C   0  0
   11.4779    6.9526    0.0000 C   0  0
   10.7581    7.3638    0.0000 C   0  0
   10.0383    7.3638    0.0000 C   0  0
    9.3186    6.9526    0.0000 C   0  0
    8.5988    7.3638    0.0000 C   0  0
    7.8790    6.9526    0.0000 C   0  0
    7.1593    7.3638    0.0000 C   0  0
    6.4395    6.9526    0.0000 C   0  0
    5.7198    7.3638    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
   19.2313   10.0088    0.0000 C   0  0
   18.5115    9.5966    0.0000 C   0  0
   17.7918   10.0088    0.0000 C   0  0
   17.0720    9.5966    0.0000 C   0  0
   16.3522   10.0088    0.0000 C   0  0
   15.6325    9.5966    0.0000 C   0  0
   14.9127   10.0088    0.0000 C   0  0
   14.1930    9.5966    0.0000 C   0  0
   13.4732   10.0088    0.0000 C   0  0
   12.7534    9.5966    0.0000 C   0  0
   12.0337   10.0088    0.0000 C   0  0
   11.3139   10.0088    0.0000 C   0  0
   10.5941    9.5966    0.0000 C   0  0
    9.8744   10.0088    0.0000 C   0  0
    9.1546    9.5966    0.0000 C   0  0
    8.4349   10.0088    0.0000 C   0  0
    7.7151    9.5966    0.0000 C   0  0
    6.9953   10.0088    0.0000 C   0  0
    6.2756    9.5966    0.0000 C   0  0
    5.5558   10.0088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010698

> <Synonyms>
LMGL03010698

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010698

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23420

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4573    7.3786    0.0000 C   0  0
   18.7385    6.9648    0.0000 C   0  0  1  0  0  0
   18.0200    7.3786    0.0000 C   0  0
   17.3011    6.9648    0.0000 O   0  0
   16.5826    7.3786    0.0000 C   0  0
   16.5826    8.2092    0.0000 O   0  0
   18.3232    6.2461    0.0000 O   0  0
   17.6045    5.8308    0.0000 C   0  0
   17.6045    5.0000    0.0000 O   0  0
   16.8860    6.2461    0.0000 C   0  0
   15.8640    6.9648    0.0000 C   0  0
   19.4573    8.2085    0.0000 O   0  0
   20.0441    8.7954    0.0000 C   0  0
   20.0441    9.6253    0.0000 C   0  0
   20.7628    8.3803    0.0000 O   0  0
   16.1618    5.8308    0.0000 C   0  0
   15.4375    6.2461    0.0000 C   0  0
   14.7133    5.8308    0.0000 C   0  0
   13.9890    6.2461    0.0000 C   0  0
   13.2647    5.8308    0.0000 C   0  0
   12.5405    6.2461    0.0000 C   0  0
   11.8162    5.8308    0.0000 C   0  0
   11.0919    5.8308    0.0000 C   0  0
   10.3676    6.2461    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9191    5.8308    0.0000 C   0  0
    8.1948    6.2461    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2461    0.0000 C   0  0
    6.0220    5.8308    0.0000 C   0  0
   15.1398    7.3786    0.0000 C   0  0
   14.4155    6.9648    0.0000 C   0  0
   13.6912    7.3786    0.0000 C   0  0
   12.9670    6.9648    0.0000 C   0  0
   12.2427    7.3786    0.0000 C   0  0
   11.5184    6.9648    0.0000 C   0  0
   10.7942    7.3786    0.0000 C   0  0
   10.0699    7.3786    0.0000 C   0  0
    9.3456    6.9648    0.0000 C   0  0
    8.6214    7.3786    0.0000 C   0  0
    7.8971    7.3786    0.0000 C   0  0
    7.1728    6.9648    0.0000 C   0  0
    6.4485    7.3786    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3786    0.0000 C   0  0
   19.3204   10.0402    0.0000 C   0  0
   18.5962    9.6254    0.0000 C   0  0
   17.8719   10.0402    0.0000 C   0  0
   17.1476    9.6254    0.0000 C   0  0
   16.4234   10.0402    0.0000 C   0  0
   15.6991    9.6254    0.0000 C   0  0
   14.9748   10.0402    0.0000 C   0  0
   14.2505    9.6254    0.0000 C   0  0
   13.5263   10.0402    0.0000 C   0  0
   12.8020    9.6254    0.0000 C   0  0
   12.0777   10.0402    0.0000 C   0  0
   11.3535   10.0402    0.0000 C   0  0
   10.6292    9.6254    0.0000 C   0  0
    9.9049   10.0402    0.0000 C   0  0
    9.1806    9.6254    0.0000 C   0  0
    8.4564   10.0402    0.0000 C   0  0
    7.7321    9.6254    0.0000 C   0  0
    7.0078   10.0402    0.0000 C   0  0
    6.2836    9.6254    0.0000 C   0  0
    5.5593   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010699

> <Synonyms>
LMGL03010699

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010699

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23421

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1597    7.3786    0.0000 C   0  0
   18.4408    6.9648    0.0000 C   0  0  1  0  0  0
   17.7223    7.3786    0.0000 C   0  0
   17.0034    6.9648    0.0000 O   0  0
   16.2849    7.3786    0.0000 C   0  0
   16.2849    8.2092    0.0000 O   0  0
   18.0255    6.2462    0.0000 O   0  0
   17.3068    5.8308    0.0000 C   0  0
   17.3068    5.0000    0.0000 O   0  0
   16.5883    6.2462    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   19.1597    8.2085    0.0000 O   0  0
   19.7464    8.7954    0.0000 C   0  0
   19.7464    9.6253    0.0000 C   0  0
   20.4652    8.3803    0.0000 O   0  0
   15.8641    5.8308    0.0000 C   0  0
   15.1398    6.2462    0.0000 C   0  0
   14.4156    5.8308    0.0000 C   0  0
   13.6913    6.2462    0.0000 C   0  0
   12.9670    5.8308    0.0000 C   0  0
   12.2427    6.2462    0.0000 C   0  0
   11.5185    5.8308    0.0000 C   0  0
   10.7942    5.8308    0.0000 C   0  0
   10.0699    6.2462    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6214    5.8308    0.0000 C   0  0
    7.8971    6.2462    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2462    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2462    0.0000 C   0  0
   14.8421    7.3786    0.0000 C   0  0
   14.1178    6.9648    0.0000 C   0  0
   13.3935    7.3786    0.0000 C   0  0
   12.6693    6.9648    0.0000 C   0  0
   11.9450    7.3786    0.0000 C   0  0
   11.2207    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7722    6.9648    0.0000 C   0  0
    9.0479    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8751    6.9648    0.0000 C   0  0
    6.1508    7.3786    0.0000 C   0  0
    5.4265    6.9648    0.0000 C   0  0
   19.0227   10.0402    0.0000 C   0  0
   18.2985    9.6254    0.0000 C   0  0
   17.5742   10.0402    0.0000 C   0  0
   16.8499    9.6254    0.0000 C   0  0
   16.1257   10.0402    0.0000 C   0  0
   15.4014    9.6254    0.0000 C   0  0
   14.6771   10.0402    0.0000 C   0  0
   13.9528    9.6254    0.0000 C   0  0
   13.2286    9.6254    0.0000 C   0  0
   12.5043   10.0402    0.0000 C   0  0
   11.7800    9.6254    0.0000 C   0  0
   11.0557    9.6254    0.0000 C   0  0
   10.3315   10.0402    0.0000 C   0  0
    9.6072    9.6254    0.0000 C   0  0
    8.8829    9.6254    0.0000 C   0  0
    8.1586   10.0402    0.0000 C   0  0
    7.4344    9.6254    0.0000 C   0  0
    6.7101   10.0402    0.0000 C   0  0
    5.9858    9.6254    0.0000 C   0  0
    5.2615   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010700

> <Synonyms>
LMGL03010700

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010700

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23422

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1595    7.3786    0.0000 C   0  0
   18.4406    6.9648    0.0000 C   0  0  1  0  0  0
   17.7221    7.3786    0.0000 C   0  0
   17.0033    6.9648    0.0000 O   0  0
   16.2847    7.3786    0.0000 C   0  0
   16.2847    8.2092    0.0000 O   0  0
   18.0253    6.2461    0.0000 O   0  0
   17.3066    5.8308    0.0000 C   0  0
   17.3066    5.0000    0.0000 O   0  0
   16.5881    6.2461    0.0000 C   0  0
   15.5661    6.9648    0.0000 C   0  0
   19.1595    8.2085    0.0000 O   0  0
   19.7462    8.7953    0.0000 C   0  0
   19.7462    9.6252    0.0000 C   0  0
   20.4649    8.3803    0.0000 O   0  0
   15.8640    5.8308    0.0000 C   0  0
   15.1397    6.2461    0.0000 C   0  0
   14.4154    5.8308    0.0000 C   0  0
   13.6912    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2426    6.2461    0.0000 C   0  0
   11.5184    5.8308    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0698    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6213    6.2461    0.0000 C   0  0
    7.8971    5.8308    0.0000 C   0  0
    7.1728    6.2461    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   14.8419    7.3786    0.0000 C   0  0
   14.1177    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6691    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    7.3786    0.0000 C   0  0
    9.0478    6.9648    0.0000 C   0  0
    8.3236    7.3786    0.0000 C   0  0
    7.5993    6.9648    0.0000 C   0  0
    6.8750    7.3786    0.0000 C   0  0
    6.1508    6.9648    0.0000 C   0  0
    5.4265    7.3786    0.0000 C   0  0
   19.0225   10.0402    0.0000 C   0  0
   18.2983    9.6253    0.0000 C   0  0
   17.5740   10.0402    0.0000 C   0  0
   16.8498    9.6253    0.0000 C   0  0
   16.1255   10.0402    0.0000 C   0  0
   15.4012    9.6253    0.0000 C   0  0
   14.6770   10.0402    0.0000 C   0  0
   13.9527    9.6253    0.0000 C   0  0
   13.2284    9.6253    0.0000 C   0  0
   12.5042   10.0402    0.0000 C   0  0
   11.7799    9.6253    0.0000 C   0  0
   11.0556    9.6253    0.0000 C   0  0
   10.3314   10.0402    0.0000 C   0  0
    9.6071    9.6253    0.0000 C   0  0
    8.8829    9.6253    0.0000 C   0  0
    8.1586   10.0402    0.0000 C   0  0
    7.4343    9.6253    0.0000 C   0  0
    6.7101   10.0402    0.0000 C   0  0
    5.9858    9.6253    0.0000 C   0  0
    5.2615   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010701

> <Synonyms>
LMGL03010701

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010701

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23423

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3965    7.3686    0.0000 C   0  0
   18.6807    6.9565    0.0000 C   0  0  1  0  0  0
   17.9652    7.3686    0.0000 C   0  0
   17.2493    6.9565    0.0000 O   0  0
   16.5338    7.3686    0.0000 C   0  0
   16.5338    8.1957    0.0000 O   0  0
   18.2671    6.2409    0.0000 O   0  0
   17.5515    5.8273    0.0000 C   0  0
   17.5515    5.0000    0.0000 O   0  0
   16.8359    6.2409    0.0000 C   0  0
   15.8182    6.9565    0.0000 C   0  0
   19.3965    8.1950    0.0000 O   0  0
   19.9808    8.7794    0.0000 C   0  0
   19.9808    9.6058    0.0000 C   0  0
   20.6965    8.3661    0.0000 O   0  0
   16.1148    5.8273    0.0000 C   0  0
   15.3936    6.2409    0.0000 C   0  0
   14.6724    5.8273    0.0000 C   0  0
   13.9512    6.2409    0.0000 C   0  0
   13.2299    5.8273    0.0000 C   0  0
   12.5087    6.2409    0.0000 C   0  0
   11.7875    5.8273    0.0000 C   0  0
   11.0663    6.2409    0.0000 C   0  0
   10.3451    5.8273    0.0000 C   0  0
    9.6238    6.2409    0.0000 C   0  0
    8.9026    5.8273    0.0000 C   0  0
    8.1814    6.2409    0.0000 C   0  0
    7.4602    5.8273    0.0000 C   0  0
    6.7389    6.2409    0.0000 C   0  0
    6.0177    5.8273    0.0000 C   0  0
    5.2965    6.2409    0.0000 C   0  0
   15.0971    7.3686    0.0000 C   0  0
   14.3759    6.9565    0.0000 C   0  0
   13.6547    7.3686    0.0000 C   0  0
   12.9334    6.9565    0.0000 C   0  0
   12.2122    7.3686    0.0000 C   0  0
   11.4910    6.9565    0.0000 C   0  0
   10.7698    7.3686    0.0000 C   0  0
   10.0485    6.9565    0.0000 C   0  0
    9.3273    7.3686    0.0000 C   0  0
    8.6061    6.9565    0.0000 C   0  0
    7.8849    7.3686    0.0000 C   0  0
    7.1637    6.9565    0.0000 C   0  0
    6.4424    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.2601   10.0190    0.0000 C   0  0
   18.5389    9.6059    0.0000 C   0  0
   17.8177   10.0190    0.0000 C   0  0
   17.0965    9.6059    0.0000 C   0  0
   16.3753   10.0190    0.0000 C   0  0
   15.6540    9.6059    0.0000 C   0  0
   14.9328   10.0190    0.0000 C   0  0
   14.2116    9.6059    0.0000 C   0  0
   13.4904    9.6059    0.0000 C   0  0
   12.7692   10.0190    0.0000 C   0  0
   12.0479    9.6059    0.0000 C   0  0
   11.3267    9.6059    0.0000 C   0  0
   10.6055   10.0190    0.0000 C   0  0
    9.8843    9.6059    0.0000 C   0  0
    9.1630    9.6059    0.0000 C   0  0
    8.4418   10.0190    0.0000 C   0  0
    7.7206    9.6059    0.0000 C   0  0
    6.9994   10.0190    0.0000 C   0  0
    6.2782    9.6059    0.0000 C   0  0
    5.5569   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010702

> <Synonyms>
LMGL03010702

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010702

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23424

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4873    7.3836    0.0000 C   0  0
   18.7670    6.9689    0.0000 C   0  0  1  0  0  0
   18.0469    7.3836    0.0000 C   0  0
   17.3266    6.9689    0.0000 O   0  0
   16.6066    7.3836    0.0000 C   0  0
   16.6066    8.2159    0.0000 O   0  0
   18.3508    6.2487    0.0000 O   0  0
   17.6306    5.8325    0.0000 C   0  0
   17.6306    5.0000    0.0000 O   0  0
   16.9106    6.2487    0.0000 C   0  0
   15.8865    6.9689    0.0000 C   0  0
   19.4873    8.2152    0.0000 O   0  0
   20.0753    8.8032    0.0000 C   0  0
   20.0753    9.6349    0.0000 C   0  0
   20.7955    8.3873    0.0000 O   0  0
   16.1849    5.8325    0.0000 C   0  0
   15.4592    6.2487    0.0000 C   0  0
   14.7334    5.8325    0.0000 C   0  0
   14.0076    6.2487    0.0000 C   0  0
   13.2819    5.8325    0.0000 C   0  0
   12.5561    6.2487    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1045    5.8325    0.0000 C   0  0
   10.3788    6.2487    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    5.8325    0.0000 C   0  0
    8.2015    6.2487    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   15.1608    7.3836    0.0000 C   0  0
   14.4350    6.9689    0.0000 C   0  0
   13.7093    7.3836    0.0000 C   0  0
   12.9835    6.9689    0.0000 C   0  0
   12.2577    7.3836    0.0000 C   0  0
   11.5319    6.9689    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    7.3836    0.0000 C   0  0
    9.3546    6.9689    0.0000 C   0  0
    8.6289    7.3836    0.0000 C   0  0
    7.9031    6.9689    0.0000 C   0  0
    7.1773    7.3836    0.0000 C   0  0
    6.4515    6.9689    0.0000 C   0  0
    5.7258    7.3836    0.0000 C   0  0
    5.0000    6.9689    0.0000 C   0  0
   19.3501   10.0507    0.0000 C   0  0
   18.6243    9.6350    0.0000 C   0  0
   17.8986   10.0507    0.0000 C   0  0
   17.1728    9.6350    0.0000 C   0  0
   16.4470   10.0507    0.0000 C   0  0
   15.7213    9.6350    0.0000 C   0  0
   14.9955   10.0507    0.0000 C   0  0
   14.2697    9.6350    0.0000 C   0  0
   13.5439    9.6350    0.0000 C   0  0
   12.8182   10.0507    0.0000 C   0  0
   12.0924    9.6350    0.0000 C   0  0
   11.3666    9.6350    0.0000 C   0  0
   10.6409   10.0507    0.0000 C   0  0
    9.9151    9.6350    0.0000 C   0  0
    9.1893    9.6350    0.0000 C   0  0
    8.4635   10.0507    0.0000 C   0  0
    7.7378    9.6350    0.0000 C   0  0
    7.0120   10.0507    0.0000 C   0  0
    6.2862    9.6350    0.0000 C   0  0
    5.5605   10.0507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010703

> <Synonyms>
LMGL03010703

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010703

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23425

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1015    7.3689    0.0000 C   0  0
   18.3856    6.9567    0.0000 C   0  0  1  0  0  0
   17.6700    7.3689    0.0000 C   0  0
   16.9542    6.9567    0.0000 O   0  0
   16.2386    7.3689    0.0000 C   0  0
   16.2386    8.1961    0.0000 O   0  0
   17.9720    6.2410    0.0000 O   0  0
   17.2563    5.8274    0.0000 C   0  0
   17.2563    5.0000    0.0000 O   0  0
   16.5407    6.2410    0.0000 C   0  0
   15.5229    6.9567    0.0000 C   0  0
   19.1015    8.1954    0.0000 O   0  0
   19.6859    8.7798    0.0000 C   0  0
   19.6859    9.6063    0.0000 C   0  0
   20.4017    8.3665    0.0000 O   0  0
   15.8195    5.8274    0.0000 C   0  0
   15.0982    6.2410    0.0000 C   0  0
   14.3769    5.8274    0.0000 C   0  0
   13.6556    6.2410    0.0000 C   0  0
   12.9343    5.8274    0.0000 C   0  0
   12.2130    6.2410    0.0000 C   0  0
   11.4917    5.8274    0.0000 C   0  0
   10.7704    5.8274    0.0000 C   0  0
   10.0491    6.2410    0.0000 C   0  0
    9.3278    5.8274    0.0000 C   0  0
    8.6065    6.2410    0.0000 C   0  0
    7.8852    5.8274    0.0000 C   0  0
    7.1639    6.2410    0.0000 C   0  0
    6.4426    5.8274    0.0000 C   0  0
    5.7213    6.2410    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   14.8017    7.3689    0.0000 C   0  0
   14.0804    6.9567    0.0000 C   0  0
   13.3591    7.3689    0.0000 C   0  0
   12.6378    6.9567    0.0000 C   0  0
   11.9165    7.3689    0.0000 C   0  0
   11.1952    6.9567    0.0000 C   0  0
   10.4739    7.3689    0.0000 C   0  0
    9.7526    6.9567    0.0000 C   0  0
    9.0313    7.3689    0.0000 C   0  0
    8.3100    6.9567    0.0000 C   0  0
    7.5887    7.3689    0.0000 C   0  0
    6.8674    6.9567    0.0000 C   0  0
    6.1461    7.3689    0.0000 C   0  0
    5.4248    6.9567    0.0000 C   0  0
   18.9652   10.0196    0.0000 C   0  0
   18.2439    9.6064    0.0000 C   0  0
   17.5226   10.0196    0.0000 C   0  0
   16.8013    9.6064    0.0000 C   0  0
   16.0800   10.0196    0.0000 C   0  0
   15.3587    9.6064    0.0000 C   0  0
   14.6374   10.0196    0.0000 C   0  0
   13.9161    9.6064    0.0000 C   0  0
   13.1948   10.0196    0.0000 C   0  0
   12.4735    9.6064    0.0000 C   0  0
   11.7522   10.0196    0.0000 C   0  0
   11.0309   10.0196    0.0000 C   0  0
   10.3096    9.6064    0.0000 C   0  0
    9.5883   10.0196    0.0000 C   0  0
    8.8670   10.0196    0.0000 C   0  0
    8.1457    9.6064    0.0000 C   0  0
    7.4244   10.0196    0.0000 C   0  0
    6.7031    9.6064    0.0000 C   0  0
    5.9818   10.0196    0.0000 C   0  0
    5.2605    9.6064    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010704

> <Synonyms>
LMGL03010704

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010704

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23426

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1013    7.3688    0.0000 C   0  0
   18.3855    6.9567    0.0000 C   0  0  1  0  0  0
   17.6699    7.3688    0.0000 C   0  0
   16.9540    6.9567    0.0000 O   0  0
   16.2384    7.3688    0.0000 C   0  0
   16.2384    8.1960    0.0000 O   0  0
   17.9718    6.2410    0.0000 O   0  0
   17.2561    5.8274    0.0000 C   0  0
   17.2561    5.0000    0.0000 O   0  0
   16.5405    6.2410    0.0000 C   0  0
   15.5227    6.9567    0.0000 C   0  0
   19.1013    8.1953    0.0000 O   0  0
   19.6857    8.7798    0.0000 C   0  0
   19.6857    9.6062    0.0000 C   0  0
   20.4015    8.3664    0.0000 O   0  0
   15.8194    5.8274    0.0000 C   0  0
   15.0981    6.2410    0.0000 C   0  0
   14.3768    5.8274    0.0000 C   0  0
   13.6555    6.2410    0.0000 C   0  0
   12.9342    5.8274    0.0000 C   0  0
   12.2129    6.2410    0.0000 C   0  0
   11.4916    5.8274    0.0000 C   0  0
   10.7703    6.2410    0.0000 C   0  0
   10.0490    5.8274    0.0000 C   0  0
    9.3277    6.2410    0.0000 C   0  0
    8.6065    5.8274    0.0000 C   0  0
    7.8852    6.2410    0.0000 C   0  0
    7.1639    5.8274    0.0000 C   0  0
    6.4426    6.2410    0.0000 C   0  0
    5.7213    5.8274    0.0000 C   0  0
    5.0000    6.2410    0.0000 C   0  0
   14.8015    7.3688    0.0000 C   0  0
   14.0802    6.9567    0.0000 C   0  0
   13.3590    7.3688    0.0000 C   0  0
   12.6377    6.9567    0.0000 C   0  0
   11.9164    7.3688    0.0000 C   0  0
   11.1951    6.9567    0.0000 C   0  0
   10.4738    7.3688    0.0000 C   0  0
    9.7525    7.3688    0.0000 C   0  0
    9.0312    6.9567    0.0000 C   0  0
    8.3099    7.3688    0.0000 C   0  0
    7.5886    6.9567    0.0000 C   0  0
    6.8673    7.3688    0.0000 C   0  0
    6.1461    6.9567    0.0000 C   0  0
    5.4248    7.3688    0.0000 C   0  0
   18.9650   10.0195    0.0000 C   0  0
   18.2437    9.6063    0.0000 C   0  0
   17.5224   10.0195    0.0000 C   0  0
   16.8011    9.6063    0.0000 C   0  0
   16.0798   10.0195    0.0000 C   0  0
   15.3585    9.6063    0.0000 C   0  0
   14.6372   10.0195    0.0000 C   0  0
   13.9160    9.6063    0.0000 C   0  0
   13.1947   10.0195    0.0000 C   0  0
   12.4734    9.6063    0.0000 C   0  0
   11.7521   10.0195    0.0000 C   0  0
   11.0308   10.0195    0.0000 C   0  0
   10.3095    9.6063    0.0000 C   0  0
    9.5882   10.0195    0.0000 C   0  0
    8.8669   10.0195    0.0000 C   0  0
    8.1456    9.6063    0.0000 C   0  0
    7.4243   10.0195    0.0000 C   0  0
    6.7030    9.6063    0.0000 C   0  0
    5.9818   10.0195    0.0000 C   0  0
    5.2605    9.6063    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010705

> <Synonyms>
LMGL03010705

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010705

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23427

> <Molecular_Formula>
C59H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4279    7.3738    0.0000 C   0  0
   18.7105    6.9608    0.0000 C   0  0  1  0  0  0
   17.9935    7.3738    0.0000 C   0  0
   17.2761    6.9608    0.0000 O   0  0
   16.5590    7.3738    0.0000 C   0  0
   16.5590    8.2027    0.0000 O   0  0
   18.2960    6.2436    0.0000 O   0  0
   17.5789    5.8291    0.0000 C   0  0
   17.5789    5.0000    0.0000 O   0  0
   16.8618    6.2436    0.0000 C   0  0
   15.8418    6.9608    0.0000 C   0  0
   19.4279    8.2020    0.0000 O   0  0
   20.0135    8.7877    0.0000 C   0  0
   20.0135    9.6159    0.0000 C   0  0
   20.7307    8.3734    0.0000 O   0  0
   16.1391    5.8291    0.0000 C   0  0
   15.4163    6.2436    0.0000 C   0  0
   14.6935    5.8291    0.0000 C   0  0
   13.9707    6.2436    0.0000 C   0  0
   13.2479    5.8291    0.0000 C   0  0
   12.5251    6.2436    0.0000 C   0  0
   11.8023    5.8291    0.0000 C   0  0
   11.0795    5.8291    0.0000 C   0  0
   10.3567    6.2436    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
   15.1191    7.3738    0.0000 C   0  0
   14.3963    6.9608    0.0000 C   0  0
   13.6736    7.3738    0.0000 C   0  0
   12.9508    6.9608    0.0000 C   0  0
   12.2280    7.3738    0.0000 C   0  0
   11.5052    6.9608    0.0000 C   0  0
   10.7824    7.3738    0.0000 C   0  0
   10.0596    6.9608    0.0000 C   0  0
    9.3368    7.3738    0.0000 C   0  0
    8.6140    6.9608    0.0000 C   0  0
    7.8912    7.3738    0.0000 C   0  0
    7.1684    6.9608    0.0000 C   0  0
    6.4456    7.3738    0.0000 C   0  0
    5.7228    6.9608    0.0000 C   0  0
    5.0000    7.3738    0.0000 C   0  0
   19.2913   10.0300    0.0000 C   0  0
   18.5685    9.6160    0.0000 C   0  0
   17.8457   10.0300    0.0000 C   0  0
   17.1229    9.6160    0.0000 C   0  0
   16.4001   10.0300    0.0000 C   0  0
   15.6773    9.6160    0.0000 C   0  0
   14.9545   10.0300    0.0000 C   0  0
   14.2317    9.6160    0.0000 C   0  0
   13.5089   10.0300    0.0000 C   0  0
   12.7861    9.6160    0.0000 C   0  0
   12.0633   10.0300    0.0000 C   0  0
   11.3405   10.0300    0.0000 C   0  0
   10.6177    9.6160    0.0000 C   0  0
    9.8949   10.0300    0.0000 C   0  0
    9.1721   10.0300    0.0000 C   0  0
    8.4493    9.6160    0.0000 C   0  0
    7.7265   10.0300    0.0000 C   0  0
    7.0038    9.6160    0.0000 C   0  0
    6.2810   10.0300    0.0000 C   0  0
    5.5582    9.6160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010706

> <Synonyms>
LMGL03010706

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010706

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23428

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4277    7.3737    0.0000 C   0  0
   18.7103    6.9608    0.0000 C   0  0  1  0  0  0
   17.9933    7.3737    0.0000 C   0  0
   17.2759    6.9608    0.0000 O   0  0
   16.5589    7.3737    0.0000 C   0  0
   16.5589    8.2026    0.0000 O   0  0
   18.2958    6.2436    0.0000 O   0  0
   17.5787    5.8291    0.0000 C   0  0
   17.5787    5.0000    0.0000 O   0  0
   16.8616    6.2436    0.0000 C   0  0
   15.8417    6.9608    0.0000 C   0  0
   19.4277    8.2019    0.0000 O   0  0
   20.0133    8.7876    0.0000 C   0  0
   20.0133    9.6158    0.0000 C   0  0
   20.7305    8.3734    0.0000 O   0  0
   16.1389    5.8291    0.0000 C   0  0
   15.4161    6.2436    0.0000 C   0  0
   14.6934    5.8291    0.0000 C   0  0
   13.9706    6.2436    0.0000 C   0  0
   13.2478    5.8291    0.0000 C   0  0
   12.5250    6.2436    0.0000 C   0  0
   11.8022    5.8291    0.0000 C   0  0
   11.0794    5.8291    0.0000 C   0  0
   10.3566    6.2436    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    6.2436    0.0000 C   0  0
    8.1883    5.8291    0.0000 C   0  0
    7.4655    6.2436    0.0000 C   0  0
    6.7427    5.8291    0.0000 C   0  0
    6.0199    6.2436    0.0000 C   0  0
   15.1190    7.3737    0.0000 C   0  0
   14.3962    6.9608    0.0000 C   0  0
   13.6734    7.3737    0.0000 C   0  0
   12.9506    6.9608    0.0000 C   0  0
   12.2279    7.3737    0.0000 C   0  0
   11.5051    6.9608    0.0000 C   0  0
   10.7823    7.3737    0.0000 C   0  0
   10.0595    7.3737    0.0000 C   0  0
    9.3367    6.9608    0.0000 C   0  0
    8.6139    7.3737    0.0000 C   0  0
    7.8911    6.9608    0.0000 C   0  0
    7.1684    7.3737    0.0000 C   0  0
    6.4456    6.9608    0.0000 C   0  0
    5.7228    7.3737    0.0000 C   0  0
    5.0000    6.9608    0.0000 C   0  0
   19.2911   10.0299    0.0000 C   0  0
   18.5683    9.6159    0.0000 C   0  0
   17.8455   10.0299    0.0000 C   0  0
   17.1227    9.6159    0.0000 C   0  0
   16.3999   10.0299    0.0000 C   0  0
   15.6772    9.6159    0.0000 C   0  0
   14.9544   10.0299    0.0000 C   0  0
   14.2316    9.6159    0.0000 C   0  0
   13.5088   10.0299    0.0000 C   0  0
   12.7860    9.6159    0.0000 C   0  0
   12.0632   10.0299    0.0000 C   0  0
   11.3404   10.0299    0.0000 C   0  0
   10.6177    9.6159    0.0000 C   0  0
    9.8949   10.0299    0.0000 C   0  0
    9.1721   10.0299    0.0000 C   0  0
    8.4493    9.6159    0.0000 C   0  0
    7.7265   10.0299    0.0000 C   0  0
    7.0037    9.6159    0.0000 C   0  0
    6.2809   10.0299    0.0000 C   0  0
    5.5582    9.6159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010707

> <Synonyms>
LMGL03010707

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010707

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23429

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1304    7.3737    0.0000 C   0  0
   18.4131    6.9607    0.0000 C   0  0  1  0  0  0
   17.6960    7.3737    0.0000 C   0  0
   16.9787    6.9607    0.0000 O   0  0
   16.2616    7.3737    0.0000 C   0  0
   16.2616    8.2026    0.0000 O   0  0
   17.9986    6.2436    0.0000 O   0  0
   17.2814    5.8291    0.0000 C   0  0
   17.2814    5.0000    0.0000 O   0  0
   16.5644    6.2436    0.0000 C   0  0
   15.5444    6.9607    0.0000 C   0  0
   19.1304    8.2019    0.0000 O   0  0
   19.7160    8.7876    0.0000 C   0  0
   19.7160    9.6157    0.0000 C   0  0
   20.4332    8.3734    0.0000 O   0  0
   15.8417    5.8291    0.0000 C   0  0
   15.1189    6.2436    0.0000 C   0  0
   14.3961    5.8291    0.0000 C   0  0
   13.6733    6.2436    0.0000 C   0  0
   12.9506    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7822    6.2436    0.0000 C   0  0
   10.0595    5.8291    0.0000 C   0  0
    9.3367    6.2436    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1683    5.8291    0.0000 C   0  0
    6.4456    6.2436    0.0000 C   0  0
    5.7228    5.8291    0.0000 C   0  0
    5.0000    6.2436    0.0000 C   0  0
   14.8218    7.3737    0.0000 C   0  0
   14.0990    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6534    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2079    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    6.9607    0.0000 C   0  0
    9.0395    7.3737    0.0000 C   0  0
    8.3168    6.9607    0.0000 C   0  0
    7.5940    7.3737    0.0000 C   0  0
    6.8712    6.9607    0.0000 C   0  0
    6.1484    7.3737    0.0000 C   0  0
    5.4256    6.9607    0.0000 C   0  0
   18.9938   10.0298    0.0000 C   0  0
   18.2710    9.6158    0.0000 C   0  0
   17.5482   10.0298    0.0000 C   0  0
   16.8255    9.6158    0.0000 C   0  0
   16.1027   10.0298    0.0000 C   0  0
   15.3799   10.0298    0.0000 C   0  0
   14.6571    9.6158    0.0000 C   0  0
   13.9344   10.0298    0.0000 C   0  0
   13.2116   10.0298    0.0000 C   0  0
   12.4888    9.6158    0.0000 C   0  0
   11.7660   10.0298    0.0000 C   0  0
   11.0432   10.0298    0.0000 C   0  0
   10.3205    9.6158    0.0000 C   0  0
    9.5977   10.0298    0.0000 C   0  0
    8.8749   10.0298    0.0000 C   0  0
    8.1521    9.6158    0.0000 C   0  0
    7.4293   10.0298    0.0000 C   0  0
    6.7066    9.6158    0.0000 C   0  0
    5.9838   10.0298    0.0000 C   0  0
    5.2610    9.6158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010708

> <Synonyms>
LMGL03010708

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010708

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23430

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9590    7.3891    0.0000 C   0  0
   18.2370    6.9734    0.0000 C   0  0  1  0  0  0
   17.5153    7.3891    0.0000 C   0  0
   16.7933    6.9734    0.0000 O   0  0
   16.0716    7.3891    0.0000 C   0  0
   16.0716    8.2233    0.0000 O   0  0
   17.8198    6.2516    0.0000 O   0  0
   17.0980    5.8344    0.0000 C   0  0
   17.0980    5.0000    0.0000 O   0  0
   16.3763    6.2516    0.0000 C   0  0
   15.3498    6.9734    0.0000 C   0  0
   18.9590    8.2226    0.0000 O   0  0
   19.5483    8.8120    0.0000 C   0  0
   19.5483    9.6455    0.0000 C   0  0
   20.2702    8.3951    0.0000 O   0  0
   15.6490    5.8344    0.0000 C   0  0
   14.9215    6.2516    0.0000 C   0  0
   14.1941    5.8344    0.0000 C   0  0
   13.4667    6.2516    0.0000 C   0  0
   12.7392    5.8344    0.0000 C   0  0
   12.0118    6.2516    0.0000 C   0  0
   11.2843    5.8344    0.0000 C   0  0
   10.5569    5.8344    0.0000 C   0  0
    9.8294    6.2516    0.0000 C   0  0
    9.1020    5.8344    0.0000 C   0  0
    8.3745    5.8344    0.0000 C   0  0
    7.6471    6.2516    0.0000 C   0  0
    6.9196    5.8344    0.0000 C   0  0
    6.1922    6.2516    0.0000 C   0  0
    5.4648    5.8344    0.0000 C   0  0
   14.6225    7.3891    0.0000 C   0  0
   13.8950    6.9734    0.0000 C   0  0
   13.1676    7.3891    0.0000 C   0  0
   12.4402    6.9734    0.0000 C   0  0
   11.7127    7.3891    0.0000 C   0  0
   10.9853    6.9734    0.0000 C   0  0
   10.2578    7.3891    0.0000 C   0  0
    9.5304    7.3891    0.0000 C   0  0
    8.8029    6.9734    0.0000 C   0  0
    8.0755    7.3891    0.0000 C   0  0
    7.3480    6.9734    0.0000 C   0  0
    6.6206    7.3891    0.0000 C   0  0
    5.8931    6.9734    0.0000 C   0  0
    5.1657    7.3891    0.0000 C   0  0
   18.8215   10.0623    0.0000 C   0  0
   18.0940    9.6456    0.0000 C   0  0
   17.3666   10.0623    0.0000 C   0  0
   16.6391    9.6456    0.0000 C   0  0
   15.9117   10.0623    0.0000 C   0  0
   15.1842   10.0623    0.0000 C   0  0
   14.4568    9.6456    0.0000 C   0  0
   13.7293   10.0623    0.0000 C   0  0
   13.0019   10.0623    0.0000 C   0  0
   12.2745    9.6456    0.0000 C   0  0
   11.5470   10.0623    0.0000 C   0  0
   10.8196   10.0623    0.0000 C   0  0
   10.0921    9.6456    0.0000 C   0  0
    9.3647   10.0623    0.0000 C   0  0
    8.6372   10.0623    0.0000 C   0  0
    7.9098    9.6456    0.0000 C   0  0
    7.1823   10.0623    0.0000 C   0  0
    6.4549    9.6456    0.0000 C   0  0
    5.7274   10.0623    0.0000 C   0  0
    5.0000    9.6456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010709

> <Synonyms>
LMGL03010709

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010709

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23431

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4575    7.3787    0.0000 C   0  0
   18.7387    6.9648    0.0000 C   0  0  1  0  0  0
   18.0201    7.3787    0.0000 C   0  0
   17.3013    6.9648    0.0000 O   0  0
   16.5828    7.3787    0.0000 C   0  0
   16.5828    8.2093    0.0000 O   0  0
   18.3233    6.2462    0.0000 O   0  0
   17.6047    5.8308    0.0000 C   0  0
   17.6047    5.0000    0.0000 O   0  0
   16.8861    6.2462    0.0000 C   0  0
   15.8641    6.9648    0.0000 C   0  0
   19.4575    8.2086    0.0000 O   0  0
   20.0443    8.7954    0.0000 C   0  0
   20.0443    9.6253    0.0000 C   0  0
   20.7631    8.3804    0.0000 O   0  0
   16.1620    5.8308    0.0000 C   0  0
   15.4377    6.2462    0.0000 C   0  0
   14.7134    5.8308    0.0000 C   0  0
   13.9891    6.2462    0.0000 C   0  0
   13.2648    5.8308    0.0000 C   0  0
   12.5406    6.2462    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    5.8308    0.0000 C   0  0
   10.3677    6.2462    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9192    6.2462    0.0000 C   0  0
    8.1949    5.8308    0.0000 C   0  0
    7.4706    6.2462    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2462    0.0000 C   0  0
   15.1399    7.3787    0.0000 C   0  0
   14.4156    6.9648    0.0000 C   0  0
   13.6914    7.3787    0.0000 C   0  0
   12.9671    6.9648    0.0000 C   0  0
   12.2428    7.3787    0.0000 C   0  0
   11.5185    6.9648    0.0000 C   0  0
   10.7942    7.3787    0.0000 C   0  0
   10.0700    6.9648    0.0000 C   0  0
    9.3457    7.3787    0.0000 C   0  0
    8.6214    6.9648    0.0000 C   0  0
    7.8971    7.3787    0.0000 C   0  0
    7.1728    6.9648    0.0000 C   0  0
    6.4486    7.3787    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3787    0.0000 C   0  0
   19.3206   10.0403    0.0000 C   0  0
   18.5964    9.6254    0.0000 C   0  0
   17.8721   10.0403    0.0000 C   0  0
   17.1478    9.6254    0.0000 C   0  0
   16.4235   10.0403    0.0000 C   0  0
   15.6992   10.0403    0.0000 C   0  0
   14.9750    9.6254    0.0000 C   0  0
   14.2507   10.0403    0.0000 C   0  0
   13.5264   10.0403    0.0000 C   0  0
   12.8021    9.6254    0.0000 C   0  0
   12.0778   10.0403    0.0000 C   0  0
   11.3535   10.0403    0.0000 C   0  0
   10.6293    9.6254    0.0000 C   0  0
    9.9050   10.0403    0.0000 C   0  0
    9.1807   10.0403    0.0000 C   0  0
    8.4564    9.6254    0.0000 C   0  0
    7.7321   10.0403    0.0000 C   0  0
    7.0079    9.6254    0.0000 C   0  0
    6.2836   10.0403    0.0000 C   0  0
    5.5593    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010710

> <Synonyms>
LMGL03010710

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010710

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23432

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9591    7.3891    0.0000 C   0  0
   18.2371    6.9734    0.0000 C   0  0  1  0  0  0
   17.5154    7.3891    0.0000 C   0  0
   16.7934    6.9734    0.0000 O   0  0
   16.0717    7.3891    0.0000 C   0  0
   16.0717    8.2233    0.0000 O   0  0
   17.8199    6.2516    0.0000 O   0  0
   17.0981    5.8344    0.0000 C   0  0
   17.0981    5.0000    0.0000 O   0  0
   16.3764    6.2516    0.0000 C   0  0
   15.3499    6.9734    0.0000 C   0  0
   18.9591    8.2226    0.0000 O   0  0
   19.5484    8.8121    0.0000 C   0  0
   19.5484    9.6456    0.0000 C   0  0
   20.2703    8.3952    0.0000 O   0  0
   15.6491    5.8344    0.0000 C   0  0
   14.9216    6.2516    0.0000 C   0  0
   14.1942    5.8344    0.0000 C   0  0
   13.4667    6.2516    0.0000 C   0  0
   12.7393    5.8344    0.0000 C   0  0
   12.0118    6.2516    0.0000 C   0  0
   11.2844    5.8344    0.0000 C   0  0
   10.5569    5.8344    0.0000 C   0  0
    9.8295    6.2516    0.0000 C   0  0
    9.1020    5.8344    0.0000 C   0  0
    8.3746    5.8344    0.0000 C   0  0
    7.6471    6.2516    0.0000 C   0  0
    6.9197    5.8344    0.0000 C   0  0
    6.1922    6.2516    0.0000 C   0  0
    5.4648    5.8344    0.0000 C   0  0
   14.6226    7.3891    0.0000 C   0  0
   13.8951    6.9734    0.0000 C   0  0
   13.1677    7.3891    0.0000 C   0  0
   12.4402    6.9734    0.0000 C   0  0
   11.7128    7.3891    0.0000 C   0  0
   10.9853    6.9734    0.0000 C   0  0
   10.2579    7.3891    0.0000 C   0  0
    9.5304    6.9734    0.0000 C   0  0
    8.8030    7.3891    0.0000 C   0  0
    8.0755    6.9734    0.0000 C   0  0
    7.3481    7.3891    0.0000 C   0  0
    6.6206    6.9734    0.0000 C   0  0
    5.8931    7.3891    0.0000 C   0  0
    5.1657    6.9734    0.0000 C   0  0
   18.8216   10.0624    0.0000 C   0  0
   18.0941    9.6457    0.0000 C   0  0
   17.3667   10.0624    0.0000 C   0  0
   16.6392    9.6457    0.0000 C   0  0
   15.9118   10.0624    0.0000 C   0  0
   15.1843   10.0624    0.0000 C   0  0
   14.4569    9.6457    0.0000 C   0  0
   13.7294   10.0624    0.0000 C   0  0
   13.0020   10.0624    0.0000 C   0  0
   12.2745    9.6457    0.0000 C   0  0
   11.5471   10.0624    0.0000 C   0  0
   10.8196   10.0624    0.0000 C   0  0
   10.0922    9.6457    0.0000 C   0  0
    9.3647   10.0624    0.0000 C   0  0
    8.6373   10.0624    0.0000 C   0  0
    7.9098    9.6457    0.0000 C   0  0
    7.1824   10.0624    0.0000 C   0  0
    6.4549   10.0624    0.0000 C   0  0
    5.7275    9.6457    0.0000 C   0  0
    5.0000   10.0624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010711

> <Synonyms>
LMGL03010711

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010711

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23433

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9589    7.3890    0.0000 C   0  0
   18.2369    6.9734    0.0000 C   0  0  1  0  0  0
   17.5152    7.3890    0.0000 C   0  0
   16.7932    6.9734    0.0000 O   0  0
   16.0716    7.3890    0.0000 C   0  0
   16.0716    8.2233    0.0000 O   0  0
   17.8197    6.2516    0.0000 O   0  0
   17.0980    5.8344    0.0000 C   0  0
   17.0980    5.0000    0.0000 O   0  0
   16.3763    6.2516    0.0000 C   0  0
   15.3498    6.9734    0.0000 C   0  0
   18.9589    8.2226    0.0000 O   0  0
   19.5482    8.8120    0.0000 C   0  0
   19.5482    9.6455    0.0000 C   0  0
   20.2701    8.3951    0.0000 O   0  0
   15.6489    5.8344    0.0000 C   0  0
   14.9215    6.2516    0.0000 C   0  0
   14.1941    5.8344    0.0000 C   0  0
   13.4666    6.2516    0.0000 C   0  0
   12.7392    5.8344    0.0000 C   0  0
   12.0117    6.2516    0.0000 C   0  0
   11.2843    5.8344    0.0000 C   0  0
   10.5568    5.8344    0.0000 C   0  0
    9.8294    6.2516    0.0000 C   0  0
    9.1020    5.8344    0.0000 C   0  0
    8.3745    6.2516    0.0000 C   0  0
    7.6471    5.8344    0.0000 C   0  0
    6.9196    6.2516    0.0000 C   0  0
    6.1922    5.8344    0.0000 C   0  0
    5.4648    6.2516    0.0000 C   0  0
   14.6224    7.3890    0.0000 C   0  0
   13.8950    6.9734    0.0000 C   0  0
   13.1676    7.3890    0.0000 C   0  0
   12.4401    6.9734    0.0000 C   0  0
   11.7127    7.3890    0.0000 C   0  0
   10.9852    6.9734    0.0000 C   0  0
   10.2578    7.3890    0.0000 C   0  0
    9.5303    7.3890    0.0000 C   0  0
    8.8029    6.9734    0.0000 C   0  0
    8.0755    7.3890    0.0000 C   0  0
    7.3480    6.9734    0.0000 C   0  0
    6.6206    7.3890    0.0000 C   0  0
    5.8931    6.9734    0.0000 C   0  0
    5.1657    7.3890    0.0000 C   0  0
   18.8214   10.0623    0.0000 C   0  0
   18.0940    9.6456    0.0000 C   0  0
   17.3665   10.0623    0.0000 C   0  0
   16.6391    9.6456    0.0000 C   0  0
   15.9116   10.0623    0.0000 C   0  0
   15.1842   10.0623    0.0000 C   0  0
   14.4567    9.6456    0.0000 C   0  0
   13.7293   10.0623    0.0000 C   0  0
   13.0019   10.0623    0.0000 C   0  0
   12.2744    9.6456    0.0000 C   0  0
   11.5470   10.0623    0.0000 C   0  0
   10.8195   10.0623    0.0000 C   0  0
   10.0921    9.6456    0.0000 C   0  0
    9.3647   10.0623    0.0000 C   0  0
    8.6372   10.0623    0.0000 C   0  0
    7.9098    9.6456    0.0000 C   0  0
    7.1823   10.0623    0.0000 C   0  0
    6.4549   10.0623    0.0000 C   0  0
    5.7274    9.6456    0.0000 C   0  0
    5.0000   10.0623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010712

> <Synonyms>
LMGL03010712

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010712

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23434

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4575    7.3786    0.0000 C   0  0
   18.7386    6.9648    0.0000 C   0  0  1  0  0  0
   18.0201    7.3786    0.0000 C   0  0
   17.3012    6.9648    0.0000 O   0  0
   16.5827    7.3786    0.0000 C   0  0
   16.5827    8.2093    0.0000 O   0  0
   18.3233    6.2462    0.0000 O   0  0
   17.6046    5.8308    0.0000 C   0  0
   17.6046    5.0000    0.0000 O   0  0
   16.8861    6.2462    0.0000 C   0  0
   15.8641    6.9648    0.0000 C   0  0
   19.4575    8.2085    0.0000 O   0  0
   20.0442    8.7954    0.0000 C   0  0
   20.0442    9.6253    0.0000 C   0  0
   20.7630    8.3804    0.0000 O   0  0
   16.1619    5.8308    0.0000 C   0  0
   15.4376    6.2462    0.0000 C   0  0
   14.7134    5.8308    0.0000 C   0  0
   13.9891    6.2462    0.0000 C   0  0
   13.2648    5.8308    0.0000 C   0  0
   12.5405    6.2462    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    6.2462    0.0000 C   0  0
   10.3677    5.8308    0.0000 C   0  0
    9.6434    6.2462    0.0000 C   0  0
    8.9191    5.8308    0.0000 C   0  0
    8.1949    6.2462    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2462    0.0000 C   0  0
    6.0220    5.8308    0.0000 C   0  0
   15.1399    7.3786    0.0000 C   0  0
   14.4156    6.9648    0.0000 C   0  0
   13.6913    7.3786    0.0000 C   0  0
   12.9670    6.9648    0.0000 C   0  0
   12.2428    7.3786    0.0000 C   0  0
   11.5185    6.9648    0.0000 C   0  0
   10.7942    7.3786    0.0000 C   0  0
   10.0699    6.9648    0.0000 C   0  0
    9.3457    7.3786    0.0000 C   0  0
    8.6214    6.9648    0.0000 C   0  0
    7.8971    7.3786    0.0000 C   0  0
    7.1728    6.9648    0.0000 C   0  0
    6.4486    7.3786    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3786    0.0000 C   0  0
   19.3206   10.0403    0.0000 C   0  0
   18.5963    9.6254    0.0000 C   0  0
   17.8720   10.0403    0.0000 C   0  0
   17.1477    9.6254    0.0000 C   0  0
   16.4235   10.0403    0.0000 C   0  0
   15.6992   10.0403    0.0000 C   0  0
   14.9749    9.6254    0.0000 C   0  0
   14.2506   10.0403    0.0000 C   0  0
   13.5264   10.0403    0.0000 C   0  0
   12.8021    9.6254    0.0000 C   0  0
   12.0778   10.0403    0.0000 C   0  0
   11.3535   10.0403    0.0000 C   0  0
   10.6292    9.6254    0.0000 C   0  0
    9.9050   10.0403    0.0000 C   0  0
    9.1807   10.0403    0.0000 C   0  0
    8.4564    9.6254    0.0000 C   0  0
    7.7321   10.0403    0.0000 C   0  0
    7.0079   10.0403    0.0000 C   0  0
    6.2836    9.6254    0.0000 C   0  0
    5.5593   10.0403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010713

> <Synonyms>
LMGL03010713

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010713

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23435

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9590    7.3891    0.0000 C   0  0
   18.2370    6.9734    0.0000 C   0  0  1  0  0  0
   17.5154    7.3891    0.0000 C   0  0
   16.7934    6.9734    0.0000 O   0  0
   16.0717    7.3891    0.0000 C   0  0
   16.0717    8.2233    0.0000 O   0  0
   17.8199    6.2516    0.0000 O   0  0
   17.0981    5.8344    0.0000 C   0  0
   17.0981    5.0000    0.0000 O   0  0
   16.3764    6.2516    0.0000 C   0  0
   15.3499    6.9734    0.0000 C   0  0
   18.9590    8.2226    0.0000 O   0  0
   19.5484    8.8120    0.0000 C   0  0
   19.5484    9.6456    0.0000 C   0  0
   20.2703    8.3952    0.0000 O   0  0
   15.6490    5.8344    0.0000 C   0  0
   14.9216    6.2516    0.0000 C   0  0
   14.1941    5.8344    0.0000 C   0  0
   13.4667    6.2516    0.0000 C   0  0
   12.7392    5.8344    0.0000 C   0  0
   12.0118    6.2516    0.0000 C   0  0
   11.2844    5.8344    0.0000 C   0  0
   10.5569    5.8344    0.0000 C   0  0
    9.8295    6.2516    0.0000 C   0  0
    9.1020    5.8344    0.0000 C   0  0
    8.3746    6.2516    0.0000 C   0  0
    7.6471    5.8344    0.0000 C   0  0
    6.9197    6.2516    0.0000 C   0  0
    6.1922    5.8344    0.0000 C   0  0
    5.4648    6.2516    0.0000 C   0  0
   14.6225    7.3891    0.0000 C   0  0
   13.8951    6.9734    0.0000 C   0  0
   13.1676    7.3891    0.0000 C   0  0
   12.4402    6.9734    0.0000 C   0  0
   11.7127    7.3891    0.0000 C   0  0
   10.9853    6.9734    0.0000 C   0  0
   10.2578    7.3891    0.0000 C   0  0
    9.5304    6.9734    0.0000 C   0  0
    8.8029    7.3891    0.0000 C   0  0
    8.0755    6.9734    0.0000 C   0  0
    7.3480    7.3891    0.0000 C   0  0
    6.6206    6.9734    0.0000 C   0  0
    5.8931    7.3891    0.0000 C   0  0
    5.1657    6.9734    0.0000 C   0  0
   18.8215   10.0623    0.0000 C   0  0
   18.0941    9.6457    0.0000 C   0  0
   17.3666    9.6457    0.0000 C   0  0
   16.6392   10.0623    0.0000 C   0  0
   15.9117    9.6457    0.0000 C   0  0
   15.1843    9.6457    0.0000 C   0  0
   14.4568   10.0623    0.0000 C   0  0
   13.7294    9.6457    0.0000 C   0  0
   13.0019    9.6457    0.0000 C   0  0
   12.2745   10.0623    0.0000 C   0  0
   11.5470    9.6457    0.0000 C   0  0
   10.8196    9.6457    0.0000 C   0  0
   10.0921   10.0623    0.0000 C   0  0
    9.3647    9.6457    0.0000 C   0  0
    8.6372    9.6457    0.0000 C   0  0
    7.9098   10.0623    0.0000 C   0  0
    7.1823    9.6457    0.0000 C   0  0
    6.4549    9.6457    0.0000 C   0  0
    5.7274   10.0623    0.0000 C   0  0
    5.0000    9.6457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010714

> <Synonyms>
LMGL03010714

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010714

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23436

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9588    7.3890    0.0000 C   0  0
   18.2369    6.9734    0.0000 C   0  0  1  0  0  0
   17.5152    7.3890    0.0000 C   0  0
   16.7932    6.9734    0.0000 O   0  0
   16.0715    7.3890    0.0000 C   0  0
   16.0715    8.2233    0.0000 O   0  0
   17.8197    6.2516    0.0000 O   0  0
   17.0979    5.8344    0.0000 C   0  0
   17.0979    5.0000    0.0000 O   0  0
   16.3762    6.2516    0.0000 C   0  0
   15.3497    6.9734    0.0000 C   0  0
   18.9588    8.2226    0.0000 O   0  0
   19.5482    8.8120    0.0000 C   0  0
   19.5482    9.6455    0.0000 C   0  0
   20.2700    8.3951    0.0000 O   0  0
   15.6489    5.8344    0.0000 C   0  0
   14.9215    6.2516    0.0000 C   0  0
   14.1940    5.8344    0.0000 C   0  0
   13.4666    6.2516    0.0000 C   0  0
   12.7391    5.8344    0.0000 C   0  0
   12.0117    6.2516    0.0000 C   0  0
   11.2843    5.8344    0.0000 C   0  0
   10.5568    6.2516    0.0000 C   0  0
    9.8294    5.8344    0.0000 C   0  0
    9.1019    6.2516    0.0000 C   0  0
    8.3745    5.8344    0.0000 C   0  0
    7.6471    6.2516    0.0000 C   0  0
    6.9196    5.8344    0.0000 C   0  0
    6.1922    6.2516    0.0000 C   0  0
    5.4648    5.8344    0.0000 C   0  0
   14.6224    7.3890    0.0000 C   0  0
   13.8950    6.9734    0.0000 C   0  0
   13.1675    7.3890    0.0000 C   0  0
   12.4401    6.9734    0.0000 C   0  0
   11.7126    7.3890    0.0000 C   0  0
   10.9852    6.9734    0.0000 C   0  0
   10.2578    7.3890    0.0000 C   0  0
    9.5303    7.3890    0.0000 C   0  0
    8.8029    6.9734    0.0000 C   0  0
    8.0754    7.3890    0.0000 C   0  0
    7.3480    6.9734    0.0000 C   0  0
    6.6206    7.3890    0.0000 C   0  0
    5.8931    6.9734    0.0000 C   0  0
    5.1657    7.3890    0.0000 C   0  0
   18.8213   10.0623    0.0000 C   0  0
   18.0939    9.6456    0.0000 C   0  0
   17.3665    9.6456    0.0000 C   0  0
   16.6390   10.0623    0.0000 C   0  0
   15.9116    9.6456    0.0000 C   0  0
   15.1841    9.6456    0.0000 C   0  0
   14.4567   10.0623    0.0000 C   0  0
   13.7293    9.6456    0.0000 C   0  0
   13.0018    9.6456    0.0000 C   0  0
   12.2744   10.0623    0.0000 C   0  0
   11.5469    9.6456    0.0000 C   0  0
   10.8195    9.6456    0.0000 C   0  0
   10.0921   10.0623    0.0000 C   0  0
    9.3646    9.6456    0.0000 C   0  0
    8.6372    9.6456    0.0000 C   0  0
    7.9098   10.0623    0.0000 C   0  0
    7.1823    9.6456    0.0000 C   0  0
    6.4549    9.6456    0.0000 C   0  0
    5.7274   10.0623    0.0000 C   0  0
    5.0000    9.6456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010715

> <Synonyms>
LMGL03010715

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010715

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23437

> <Molecular_Formula>
C58H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7438    7.3544    0.0000 C   0  0
   20.0323    6.9448    0.0000 C   0  0  1  0  0  0
   19.3211    7.3544    0.0000 C   0  0
   18.6095    6.9448    0.0000 O   0  0
   17.8983    7.3544    0.0000 C   0  0
   17.8983    8.1765    0.0000 O   0  0
   19.6212    6.2334    0.0000 O   0  0
   18.9098    5.8223    0.0000 C   0  0
   18.9098    5.0000    0.0000 O   0  0
   18.1986    6.2334    0.0000 C   0  0
   17.1870    6.9448    0.0000 C   0  0
   20.7438    8.1758    0.0000 O   0  0
   21.3246    8.7567    0.0000 C   0  0
   21.3246    9.5781    0.0000 C   0  0
   22.0360    8.3459    0.0000 O   0  0
   17.4818    5.8223    0.0000 C   0  0
   16.7649    6.2334    0.0000 C   0  0
   16.0481    5.8223    0.0000 C   0  0
   15.3312    6.2334    0.0000 C   0  0
   14.6143    5.8223    0.0000 C   0  0
   13.8974    6.2334    0.0000 C   0  0
   13.1805    5.8223    0.0000 C   0  0
   12.4636    6.2334    0.0000 C   0  0
   11.7467    5.8223    0.0000 C   0  0
   11.0298    6.2334    0.0000 C   0  0
   10.3129    5.8223    0.0000 C   0  0
    9.5961    6.2334    0.0000 C   0  0
    8.8792    5.8223    0.0000 C   0  0
    8.1623    6.2334    0.0000 C   0  0
    7.4454    5.8223    0.0000 C   0  0
    6.7285    6.2334    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
   16.4702    7.3544    0.0000 C   0  0
   15.7533    6.9448    0.0000 C   0  0
   15.0364    7.3544    0.0000 C   0  0
   14.3196    6.9448    0.0000 C   0  0
   13.6027    7.3544    0.0000 C   0  0
   12.8858    6.9448    0.0000 C   0  0
   12.1689    7.3544    0.0000 C   0  0
   11.4520    6.9448    0.0000 C   0  0
   10.7351    7.3544    0.0000 C   0  0
   10.0182    6.9448    0.0000 C   0  0
    9.3013    7.3544    0.0000 C   0  0
    8.5844    6.9448    0.0000 C   0  0
    7.8676    7.3544    0.0000 C   0  0
    7.1507    6.9448    0.0000 C   0  0
    6.4338    7.3544    0.0000 C   0  0
    5.7169    6.9448    0.0000 C   0  0
    5.0000    7.3544    0.0000 C   0  0
   20.6083    9.9889    0.0000 C   0  0
   19.8914    9.5782    0.0000 C   0  0
   19.1745    9.9889    0.0000 C   0  0
   18.4576    9.5782    0.0000 C   0  0
   17.7407    9.9889    0.0000 C   0  0
   17.0238    9.5782    0.0000 C   0  0
   16.3069    9.9889    0.0000 C   0  0
   15.5900    9.5782    0.0000 C   0  0
   14.8732    9.9889    0.0000 C   0  0
   14.1563    9.5782    0.0000 C   0  0
   13.4394    9.9889    0.0000 C   0  0
   12.7225    9.5782    0.0000 C   0  0
   12.0056    9.9889    0.0000 C   0  0
   11.2887    9.5782    0.0000 C   0  0
   10.5718    9.9889    0.0000 C   0  0
    9.8549    9.5782    0.0000 C   0  0
    9.1380    9.9889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010716

> <Synonyms>
LMGL03010716

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010716

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23438

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1174    7.3686    0.0000 C   0  0
   19.4016    6.9565    0.0000 C   0  0  1  0  0  0
   18.6861    7.3686    0.0000 C   0  0
   17.9703    6.9565    0.0000 O   0  0
   17.2548    7.3686    0.0000 C   0  0
   17.2548    8.1956    0.0000 O   0  0
   18.9880    6.2409    0.0000 O   0  0
   18.2724    5.8273    0.0000 C   0  0
   18.2724    5.0000    0.0000 O   0  0
   17.5569    6.2409    0.0000 C   0  0
   16.5392    6.9565    0.0000 C   0  0
   20.1174    8.1949    0.0000 O   0  0
   20.7016    8.7793    0.0000 C   0  0
   20.7016    9.6057    0.0000 C   0  0
   21.4173    8.3660    0.0000 O   0  0
   16.8358    5.8273    0.0000 C   0  0
   16.1146    6.2409    0.0000 C   0  0
   15.3934    5.8273    0.0000 C   0  0
   14.6722    6.2409    0.0000 C   0  0
   13.9510    5.8273    0.0000 C   0  0
   13.2297    6.2409    0.0000 C   0  0
   12.5085    5.8273    0.0000 C   0  0
   11.7873    6.2409    0.0000 C   0  0
   11.0661    5.8273    0.0000 C   0  0
   10.3449    6.2409    0.0000 C   0  0
    9.6237    5.8273    0.0000 C   0  0
    8.9025    6.2409    0.0000 C   0  0
    8.1813    5.8273    0.0000 C   0  0
    7.4601    6.2409    0.0000 C   0  0
    6.7389    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.8181    7.3686    0.0000 C   0  0
   15.0969    6.9565    0.0000 C   0  0
   14.3757    7.3686    0.0000 C   0  0
   13.6545    6.9565    0.0000 C   0  0
   12.9333    7.3686    0.0000 C   0  0
   12.2120    6.9565    0.0000 C   0  0
   11.4908    7.3686    0.0000 C   0  0
   10.7696    7.3686    0.0000 C   0  0
   10.0484    6.9565    0.0000 C   0  0
    9.3272    7.3686    0.0000 C   0  0
    8.6060    7.3686    0.0000 C   0  0
    7.8848    6.9565    0.0000 C   0  0
    7.1636    7.3686    0.0000 C   0  0
    6.4424    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.9810   10.0189    0.0000 C   0  0
   19.2598    9.6058    0.0000 C   0  0
   18.5386   10.0189    0.0000 C   0  0
   17.8174    9.6058    0.0000 C   0  0
   17.0962   10.0189    0.0000 C   0  0
   16.3750    9.6058    0.0000 C   0  0
   15.6538   10.0189    0.0000 C   0  0
   14.9326    9.6058    0.0000 C   0  0
   14.2114   10.0189    0.0000 C   0  0
   13.4902    9.6058    0.0000 C   0  0
   12.7690   10.0189    0.0000 C   0  0
   12.0478    9.6058    0.0000 C   0  0
   11.3266   10.0189    0.0000 C   0  0
   10.6054    9.6058    0.0000 C   0  0
    9.8842   10.0189    0.0000 C   0  0
    9.1630    9.6058    0.0000 C   0  0
    8.4417   10.0189    0.0000 C   0  0
    7.7205    9.6058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010718

> <Synonyms>
LMGL03010718

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010718

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23439

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1175    7.3686    0.0000 C   0  0
   19.4017    6.9565    0.0000 C   0  0  1  0  0  0
   18.6862    7.3686    0.0000 C   0  0
   17.9704    6.9565    0.0000 O   0  0
   17.2549    7.3686    0.0000 C   0  0
   17.2549    8.1957    0.0000 O   0  0
   18.9881    6.2409    0.0000 O   0  0
   18.2725    5.8273    0.0000 C   0  0
   18.2725    5.0000    0.0000 O   0  0
   17.5570    6.2409    0.0000 C   0  0
   16.5393    6.9565    0.0000 C   0  0
   20.1175    8.1950    0.0000 O   0  0
   20.7018    8.7793    0.0000 C   0  0
   20.7018    9.6057    0.0000 C   0  0
   21.4175    8.3661    0.0000 O   0  0
   16.8359    5.8273    0.0000 C   0  0
   16.1147    6.2409    0.0000 C   0  0
   15.3935    5.8273    0.0000 C   0  0
   14.6722    6.2409    0.0000 C   0  0
   13.9510    5.8273    0.0000 C   0  0
   13.2298    6.2409    0.0000 C   0  0
   12.5086    5.8273    0.0000 C   0  0
   11.7874    6.2409    0.0000 C   0  0
   11.0662    5.8273    0.0000 C   0  0
   10.3450    6.2409    0.0000 C   0  0
    9.6238    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1813    5.8273    0.0000 C   0  0
    7.4601    6.2409    0.0000 C   0  0
    6.7389    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.8182    7.3686    0.0000 C   0  0
   15.0970    6.9565    0.0000 C   0  0
   14.3757    7.3686    0.0000 C   0  0
   13.6545    6.9565    0.0000 C   0  0
   12.9333    7.3686    0.0000 C   0  0
   12.2121    6.9565    0.0000 C   0  0
   11.4909    7.3686    0.0000 C   0  0
   10.7697    7.3686    0.0000 C   0  0
   10.0485    6.9565    0.0000 C   0  0
    9.3273    7.3686    0.0000 C   0  0
    8.6061    7.3686    0.0000 C   0  0
    7.8848    6.9565    0.0000 C   0  0
    7.1636    7.3686    0.0000 C   0  0
    6.4424    6.9565    0.0000 C   0  0
    5.7212    7.3686    0.0000 C   0  0
    5.0000    6.9565    0.0000 C   0  0
   19.9812   10.0189    0.0000 C   0  0
   19.2600    9.6058    0.0000 C   0  0
   18.5387   10.0189    0.0000 C   0  0
   17.8175    9.6058    0.0000 C   0  0
   17.0963   10.0189    0.0000 C   0  0
   16.3751    9.6058    0.0000 C   0  0
   15.6539   10.0189    0.0000 C   0  0
   14.9327    9.6058    0.0000 C   0  0
   14.2115   10.0189    0.0000 C   0  0
   13.4903   10.0189    0.0000 C   0  0
   12.7690    9.6058    0.0000 C   0  0
   12.0478   10.0189    0.0000 C   0  0
   11.3266    9.6058    0.0000 C   0  0
   10.6054   10.0189    0.0000 C   0  0
    9.8842    9.6058    0.0000 C   0  0
    9.1630   10.0189    0.0000 C   0  0
    8.4418    9.6058    0.0000 C   0  0
    7.7206   10.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010721

> <Synonyms>
LMGL03010721

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010721

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23440

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2444    7.3885    0.0000 C   0  0
   19.5226    6.9729    0.0000 C   0  0  1  0  0  0
   18.8011    7.3885    0.0000 C   0  0
   18.0793    6.9729    0.0000 O   0  0
   17.3577    7.3885    0.0000 C   0  0
   17.3577    8.2225    0.0000 O   0  0
   19.1055    6.2513    0.0000 O   0  0
   18.3839    5.8342    0.0000 C   0  0
   18.3839    5.0000    0.0000 O   0  0
   17.6624    6.2513    0.0000 C   0  0
   16.6361    6.9729    0.0000 C   0  0
   20.2444    8.2218    0.0000 O   0  0
   20.8336    8.8111    0.0000 C   0  0
   20.8336    9.6444    0.0000 C   0  0
   21.5553    8.3943    0.0000 O   0  0
   16.9352    5.8342    0.0000 C   0  0
   16.2080    6.2513    0.0000 C   0  0
   15.4807    5.8342    0.0000 C   0  0
   14.7534    6.2513    0.0000 C   0  0
   14.0262    5.8342    0.0000 C   0  0
   13.2989    6.2513    0.0000 C   0  0
   12.5716    5.8342    0.0000 C   0  0
   11.8444    5.8342    0.0000 C   0  0
   11.1171    6.2513    0.0000 C   0  0
   10.3898    5.8342    0.0000 C   0  0
    9.6626    5.8342    0.0000 C   0  0
    8.9353    6.2513    0.0000 C   0  0
    8.2080    5.8342    0.0000 C   0  0
    7.4808    5.8342    0.0000 C   0  0
    6.7535    6.2513    0.0000 C   0  0
    6.0263    5.8342    0.0000 C   0  0
   15.9090    7.3885    0.0000 C   0  0
   15.1817    6.9729    0.0000 C   0  0
   14.4544    7.3885    0.0000 C   0  0
   13.7272    6.9729    0.0000 C   0  0
   12.9999    7.3885    0.0000 C   0  0
   12.2726    6.9729    0.0000 C   0  0
   11.5454    7.3885    0.0000 C   0  0
   10.8181    7.3885    0.0000 C   0  0
   10.0909    6.9729    0.0000 C   0  0
    9.3636    7.3885    0.0000 C   0  0
    8.6363    7.3885    0.0000 C   0  0
    7.9091    6.9729    0.0000 C   0  0
    7.1818    7.3885    0.0000 C   0  0
    6.4545    7.3885    0.0000 C   0  0
    5.7273    6.9729    0.0000 C   0  0
    5.0000    7.3885    0.0000 C   0  0
   20.1069   10.0611    0.0000 C   0  0
   19.3796    9.6445    0.0000 C   0  0
   18.6524   10.0611    0.0000 C   0  0
   17.9251    9.6445    0.0000 C   0  0
   17.1978   10.0611    0.0000 C   0  0
   16.4706    9.6445    0.0000 C   0  0
   15.7433   10.0611    0.0000 C   0  0
   15.0161    9.6445    0.0000 C   0  0
   14.2888   10.0611    0.0000 C   0  0
   13.5615   10.0611    0.0000 C   0  0
   12.8343    9.6445    0.0000 C   0  0
   12.1070   10.0611    0.0000 C   0  0
   11.3797    9.6445    0.0000 C   0  0
   10.6525   10.0611    0.0000 C   0  0
    9.9252    9.6445    0.0000 C   0  0
    9.1979   10.0611    0.0000 C   0  0
    8.4707    9.6445    0.0000 C   0  0
    7.7434   10.0611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010722

> <Synonyms>
LMGL03010722

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010722

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23441

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6053    7.3782    0.0000 C   0  0
   19.8866    6.9644    0.0000 C   0  0  1  0  0  0
   19.1682    7.3782    0.0000 C   0  0
   18.4495    6.9644    0.0000 O   0  0
   17.7311    7.3782    0.0000 C   0  0
   17.7311    8.2086    0.0000 O   0  0
   19.4713    6.2459    0.0000 O   0  0
   18.7528    5.8306    0.0000 C   0  0
   18.7528    5.0000    0.0000 O   0  0
   18.0344    6.2459    0.0000 C   0  0
   17.0126    6.9644    0.0000 C   0  0
   20.6053    8.2079    0.0000 O   0  0
   21.1919    8.7947    0.0000 C   0  0
   21.1919    9.6244    0.0000 C   0  0
   21.9105    8.3797    0.0000 O   0  0
   17.3104    5.8306    0.0000 C   0  0
   16.5862    6.2459    0.0000 C   0  0
   15.8621    5.8306    0.0000 C   0  0
   15.1379    6.2459    0.0000 C   0  0
   14.4138    5.8306    0.0000 C   0  0
   13.6897    6.2459    0.0000 C   0  0
   12.9655    5.8306    0.0000 C   0  0
   12.2414    6.2459    0.0000 C   0  0
   11.5172    5.8306    0.0000 C   0  0
   10.7931    5.8306    0.0000 C   0  0
   10.0690    6.2459    0.0000 C   0  0
    9.3448    5.8306    0.0000 C   0  0
    8.6207    5.8306    0.0000 C   0  0
    7.8966    6.2459    0.0000 C   0  0
    7.1724    5.8306    0.0000 C   0  0
    6.4483    6.2459    0.0000 C   0  0
    5.7241    5.8306    0.0000 C   0  0
    5.0000    6.2459    0.0000 C   0  0
   16.2885    7.3782    0.0000 C   0  0
   15.5644    6.9644    0.0000 C   0  0
   14.8402    7.3782    0.0000 C   0  0
   14.1161    6.9644    0.0000 C   0  0
   13.3920    7.3782    0.0000 C   0  0
   12.6678    6.9644    0.0000 C   0  0
   11.9437    7.3782    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4954    6.9644    0.0000 C   0  0
    9.7713    7.3782    0.0000 C   0  0
    9.0471    6.9644    0.0000 C   0  0
    8.3230    7.3782    0.0000 C   0  0
    7.5989    6.9644    0.0000 C   0  0
    6.8747    7.3782    0.0000 C   0  0
    6.1506    6.9644    0.0000 C   0  0
   20.4684   10.0393    0.0000 C   0  0
   19.7443    9.6245    0.0000 C   0  0
   19.0201   10.0393    0.0000 C   0  0
   18.2960    9.6245    0.0000 C   0  0
   17.5718   10.0393    0.0000 C   0  0
   16.8477    9.6245    0.0000 C   0  0
   16.1236   10.0393    0.0000 C   0  0
   15.3994    9.6245    0.0000 C   0  0
   14.6753   10.0393    0.0000 C   0  0
   13.9512   10.0393    0.0000 C   0  0
   13.2270    9.6245    0.0000 C   0  0
   12.5029   10.0393    0.0000 C   0  0
   11.7787   10.0393    0.0000 C   0  0
   11.0546    9.6245    0.0000 C   0  0
   10.3305   10.0393    0.0000 C   0  0
    9.6063    9.6245    0.0000 C   0  0
    8.8822   10.0393    0.0000 C   0  0
    8.1580    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010723

> <Synonyms>
LMGL03010723

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010723

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23442

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6051    7.3782    0.0000 C   0  0
   19.8864    6.9644    0.0000 C   0  0  1  0  0  0
   19.1680    7.3782    0.0000 C   0  0
   18.4493    6.9644    0.0000 O   0  0
   17.7309    7.3782    0.0000 C   0  0
   17.7309    8.2086    0.0000 O   0  0
   19.4711    6.2459    0.0000 O   0  0
   18.7526    5.8306    0.0000 C   0  0
   18.7526    5.0000    0.0000 O   0  0
   18.0342    6.2459    0.0000 C   0  0
   17.0124    6.9644    0.0000 C   0  0
   20.6051    8.2079    0.0000 O   0  0
   21.1917    8.7946    0.0000 C   0  0
   21.1917    9.6244    0.0000 C   0  0
   21.9103    8.3797    0.0000 O   0  0
   17.3102    5.8306    0.0000 C   0  0
   16.5861    6.2459    0.0000 C   0  0
   15.8619    5.8306    0.0000 C   0  0
   15.1378    6.2459    0.0000 C   0  0
   14.4137    5.8306    0.0000 C   0  0
   13.6895    6.2459    0.0000 C   0  0
   12.9654    5.8306    0.0000 C   0  0
   12.2413    6.2459    0.0000 C   0  0
   11.5172    5.8306    0.0000 C   0  0
   10.7930    5.8306    0.0000 C   0  0
   10.0689    6.2459    0.0000 C   0  0
    9.3448    5.8306    0.0000 C   0  0
    8.6206    6.2459    0.0000 C   0  0
    7.8965    5.8306    0.0000 C   0  0
    7.1724    6.2459    0.0000 C   0  0
    6.4483    5.8306    0.0000 C   0  0
    5.7241    6.2459    0.0000 C   0  0
    5.0000    5.8306    0.0000 C   0  0
   16.2884    7.3782    0.0000 C   0  0
   15.5642    6.9644    0.0000 C   0  0
   14.8401    7.3782    0.0000 C   0  0
   14.1160    6.9644    0.0000 C   0  0
   13.3918    7.3782    0.0000 C   0  0
   12.6677    6.9644    0.0000 C   0  0
   11.9436    7.3782    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4953    6.9644    0.0000 C   0  0
    9.7712    7.3782    0.0000 C   0  0
    9.0471    7.3782    0.0000 C   0  0
    8.3229    6.9644    0.0000 C   0  0
    7.5988    7.3782    0.0000 C   0  0
    6.8747    6.9644    0.0000 C   0  0
    6.1506    7.3782    0.0000 C   0  0
   20.4682   10.0392    0.0000 C   0  0
   19.7441    9.6245    0.0000 C   0  0
   19.0199   10.0392    0.0000 C   0  0
   18.2958    9.6245    0.0000 C   0  0
   17.5717   10.0392    0.0000 C   0  0
   16.8475    9.6245    0.0000 C   0  0
   16.1234   10.0392    0.0000 C   0  0
   15.3993    9.6245    0.0000 C   0  0
   14.6752   10.0392    0.0000 C   0  0
   13.9510   10.0392    0.0000 C   0  0
   13.2269    9.6245    0.0000 C   0  0
   12.5028   10.0392    0.0000 C   0  0
   11.7786   10.0392    0.0000 C   0  0
   11.0545    9.6245    0.0000 C   0  0
   10.3304   10.0392    0.0000 C   0  0
    9.6063    9.6245    0.0000 C   0  0
    8.8821   10.0392    0.0000 C   0  0
    8.1580    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010724

> <Synonyms>
LMGL03010724

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010724

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23443

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5098    7.3636    0.0000 C   0  0
   19.7955    6.9524    0.0000 C   0  0  1  0  0  0
   19.0815    7.3636    0.0000 C   0  0
   18.3672    6.9524    0.0000 O   0  0
   17.6532    7.3636    0.0000 C   0  0
   17.6532    8.1890    0.0000 O   0  0
   19.3828    6.2383    0.0000 O   0  0
   18.6687    5.8256    0.0000 C   0  0
   18.6687    5.0000    0.0000 O   0  0
   17.9547    6.2383    0.0000 C   0  0
   16.9391    6.9524    0.0000 C   0  0
   20.5098    8.1883    0.0000 O   0  0
   21.0929    8.7715    0.0000 C   0  0
   21.0929    9.5961    0.0000 C   0  0
   21.8071    8.3590    0.0000 O   0  0
   17.2351    5.8256    0.0000 C   0  0
   16.5154    6.2383    0.0000 C   0  0
   15.7956    5.8256    0.0000 C   0  0
   15.0759    6.2383    0.0000 C   0  0
   14.3562    5.8256    0.0000 C   0  0
   13.6365    6.2383    0.0000 C   0  0
   12.9168    5.8256    0.0000 C   0  0
   12.1971    6.2383    0.0000 C   0  0
   11.4774    5.8256    0.0000 C   0  0
   10.7577    6.2383    0.0000 C   0  0
   10.0380    5.8256    0.0000 C   0  0
    9.3183    6.2383    0.0000 C   0  0
    8.5985    5.8256    0.0000 C   0  0
    7.8788    6.2383    0.0000 C   0  0
    7.1591    5.8256    0.0000 C   0  0
    6.4394    6.2383    0.0000 C   0  0
    5.7197    5.8256    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
   16.2195    7.3636    0.0000 C   0  0
   15.4998    6.9524    0.0000 C   0  0
   14.7801    7.3636    0.0000 C   0  0
   14.0603    6.9524    0.0000 C   0  0
   13.3406    7.3636    0.0000 C   0  0
   12.6209    6.9524    0.0000 C   0  0
   11.9012    7.3636    0.0000 C   0  0
   11.1815    6.9524    0.0000 C   0  0
   10.4618    7.3636    0.0000 C   0  0
    9.7421    6.9524    0.0000 C   0  0
    9.0224    7.3636    0.0000 C   0  0
    8.3027    6.9524    0.0000 C   0  0
    7.5830    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
    6.1435    7.3636    0.0000 C   0  0
    5.4238    6.9524    0.0000 C   0  0
   20.3738   10.0085    0.0000 C   0  0
   19.6541    9.5962    0.0000 C   0  0
   18.9344   10.0085    0.0000 C   0  0
   18.2147    9.5962    0.0000 C   0  0
   17.4950   10.0085    0.0000 C   0  0
   16.7753    9.5962    0.0000 C   0  0
   16.0555   10.0085    0.0000 C   0  0
   15.3358    9.5962    0.0000 C   0  0
   14.6161   10.0085    0.0000 C   0  0
   13.8964   10.0085    0.0000 C   0  0
   13.1767    9.5962    0.0000 C   0  0
   12.4570   10.0085    0.0000 C   0  0
   11.7373   10.0085    0.0000 C   0  0
   11.0176    9.5962    0.0000 C   0  0
   10.2979   10.0085    0.0000 C   0  0
    9.5782    9.5962    0.0000 C   0  0
    8.8584   10.0085    0.0000 C   0  0
    8.1387    9.5962    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010725

> <Synonyms>
LMGL03010725

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010725

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23444

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1176    7.3686    0.0000 C   0  0
   19.4018    6.9565    0.0000 C   0  0  1  0  0  0
   18.6863    7.3686    0.0000 C   0  0
   17.9705    6.9565    0.0000 O   0  0
   17.2550    7.3686    0.0000 C   0  0
   17.2550    8.1957    0.0000 O   0  0
   18.9882    6.2409    0.0000 O   0  0
   18.2726    5.8273    0.0000 C   0  0
   18.2726    5.0000    0.0000 O   0  0
   17.5571    6.2409    0.0000 C   0  0
   16.5394    6.9565    0.0000 C   0  0
   20.1176    8.1950    0.0000 O   0  0
   20.7019    8.7794    0.0000 C   0  0
   20.7019    9.6058    0.0000 C   0  0
   21.4176    8.3661    0.0000 O   0  0
   16.8360    5.8273    0.0000 C   0  0
   16.1148    6.2409    0.0000 C   0  0
   15.3936    5.8273    0.0000 C   0  0
   14.6723    6.2409    0.0000 C   0  0
   13.9511    5.8273    0.0000 C   0  0
   13.2299    6.2409    0.0000 C   0  0
   12.5087    5.8273    0.0000 C   0  0
   11.7875    6.2409    0.0000 C   0  0
   11.0662    5.8273    0.0000 C   0  0
   10.3450    6.2409    0.0000 C   0  0
    9.6238    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1814    5.8273    0.0000 C   0  0
    7.4602    6.2409    0.0000 C   0  0
    6.7389    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.8183    7.3686    0.0000 C   0  0
   15.0971    6.9565    0.0000 C   0  0
   14.3758    7.3686    0.0000 C   0  0
   13.6546    6.9565    0.0000 C   0  0
   12.9334    7.3686    0.0000 C   0  0
   12.2122    6.9565    0.0000 C   0  0
   11.4910    7.3686    0.0000 C   0  0
   10.7697    7.3686    0.0000 C   0  0
   10.0485    6.9565    0.0000 C   0  0
    9.3273    7.3686    0.0000 C   0  0
    8.6061    6.9565    0.0000 C   0  0
    7.8849    7.3686    0.0000 C   0  0
    7.1637    6.9565    0.0000 C   0  0
    6.4424    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.9813   10.0190    0.0000 C   0  0
   19.2601    9.6059    0.0000 C   0  0
   18.5389   10.0190    0.0000 C   0  0
   17.8176    9.6059    0.0000 C   0  0
   17.0964   10.0190    0.0000 C   0  0
   16.3752    9.6059    0.0000 C   0  0
   15.6540   10.0190    0.0000 C   0  0
   14.9328    9.6059    0.0000 C   0  0
   14.2116   10.0190    0.0000 C   0  0
   13.4903   10.0190    0.0000 C   0  0
   12.7691    9.6059    0.0000 C   0  0
   12.0479   10.0190    0.0000 C   0  0
   11.3267   10.0190    0.0000 C   0  0
   10.6055    9.6059    0.0000 C   0  0
    9.8842   10.0190    0.0000 C   0  0
    9.1630    9.6059    0.0000 C   0  0
    8.4418   10.0190    0.0000 C   0  0
    7.7206    9.6059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010726

> <Synonyms>
LMGL03010726

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010726

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23445

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2445    7.3885    0.0000 C   0  0
   19.5227    6.9729    0.0000 C   0  0  1  0  0  0
   18.8012    7.3885    0.0000 C   0  0
   18.0794    6.9729    0.0000 O   0  0
   17.3579    7.3885    0.0000 C   0  0
   17.3579    8.2225    0.0000 O   0  0
   19.1056    6.2513    0.0000 O   0  0
   18.3840    5.8342    0.0000 C   0  0
   18.3840    5.0000    0.0000 O   0  0
   17.6625    6.2513    0.0000 C   0  0
   16.6362    6.9729    0.0000 C   0  0
   20.2445    8.2218    0.0000 O   0  0
   20.8337    8.8111    0.0000 C   0  0
   20.8337    9.6444    0.0000 C   0  0
   21.5554    8.3943    0.0000 O   0  0
   16.9353    5.8342    0.0000 C   0  0
   16.2081    6.2513    0.0000 C   0  0
   15.4808    5.8342    0.0000 C   0  0
   14.7535    6.2513    0.0000 C   0  0
   14.0262    5.8342    0.0000 C   0  0
   13.2990    6.2513    0.0000 C   0  0
   12.5717    5.8342    0.0000 C   0  0
   11.8444    5.8342    0.0000 C   0  0
   11.1172    6.2513    0.0000 C   0  0
   10.3899    5.8342    0.0000 C   0  0
    9.6626    5.8342    0.0000 C   0  0
    8.9353    6.2513    0.0000 C   0  0
    8.2081    5.8342    0.0000 C   0  0
    7.4808    5.8342    0.0000 C   0  0
    6.7535    6.2513    0.0000 C   0  0
    6.0263    5.8342    0.0000 C   0  0
   15.9091    7.3885    0.0000 C   0  0
   15.1818    6.9729    0.0000 C   0  0
   14.4545    7.3885    0.0000 C   0  0
   13.7273    6.9729    0.0000 C   0  0
   13.0000    7.3885    0.0000 C   0  0
   12.2727    6.9729    0.0000 C   0  0
   11.5454    7.3885    0.0000 C   0  0
   10.8182    7.3885    0.0000 C   0  0
   10.0909    6.9729    0.0000 C   0  0
    9.3636    7.3885    0.0000 C   0  0
    8.6364    7.3885    0.0000 C   0  0
    7.9091    6.9729    0.0000 C   0  0
    7.1818    7.3885    0.0000 C   0  0
    6.4545    6.9729    0.0000 C   0  0
    5.7273    7.3885    0.0000 C   0  0
    5.0000    6.9729    0.0000 C   0  0
   20.1070   10.0611    0.0000 C   0  0
   19.3798    9.6445    0.0000 C   0  0
   18.6525   10.0611    0.0000 C   0  0
   17.9252    9.6445    0.0000 C   0  0
   17.1980   10.0611    0.0000 C   0  0
   16.4707    9.6445    0.0000 C   0  0
   15.7434   10.0611    0.0000 C   0  0
   15.0161    9.6445    0.0000 C   0  0
   14.2889   10.0611    0.0000 C   0  0
   13.5616   10.0611    0.0000 C   0  0
   12.8343    9.6445    0.0000 C   0  0
   12.1071   10.0611    0.0000 C   0  0
   11.3798   10.0611    0.0000 C   0  0
   10.6525    9.6445    0.0000 C   0  0
    9.9252   10.0611    0.0000 C   0  0
    9.1980    9.6445    0.0000 C   0  0
    8.4707   10.0611    0.0000 C   0  0
    7.7434    9.6445    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010727

> <Synonyms>
LMGL03010727

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010727

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23446

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6725    7.3884    0.0000 C   0  0
   19.9507    6.9729    0.0000 C   0  0  1  0  0  0
   19.2292    7.3884    0.0000 C   0  0
   18.5074    6.9729    0.0000 O   0  0
   17.7859    7.3884    0.0000 C   0  0
   17.7859    8.2225    0.0000 O   0  0
   19.5336    6.2513    0.0000 O   0  0
   18.8120    5.8342    0.0000 C   0  0
   18.8120    5.0000    0.0000 O   0  0
   18.0905    6.2513    0.0000 C   0  0
   17.0643    6.9729    0.0000 C   0  0
   20.6725    8.2218    0.0000 O   0  0
   21.2617    8.8110    0.0000 C   0  0
   21.2617    9.6444    0.0000 C   0  0
   21.9834    8.3943    0.0000 O   0  0
   17.3634    5.8342    0.0000 C   0  0
   16.6361    6.2513    0.0000 C   0  0
   15.9089    5.8342    0.0000 C   0  0
   15.1816    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7271    6.2513    0.0000 C   0  0
   12.9998    6.2513    0.0000 C   0  0
   12.2726    5.8342    0.0000 C   0  0
   11.5453    6.2513    0.0000 C   0  0
   10.8181    6.2513    0.0000 C   0  0
   10.0908    5.8342    0.0000 C   0  0
    9.3635    6.2513    0.0000 C   0  0
    8.6363    6.2513    0.0000 C   0  0
    7.9090    5.8342    0.0000 C   0  0
    7.1818    6.2513    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   16.3371    7.3884    0.0000 C   0  0
   15.6099    6.9729    0.0000 C   0  0
   14.8826    7.3884    0.0000 C   0  0
   14.1554    6.9729    0.0000 C   0  0
   13.4281    7.3884    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9736    7.3884    0.0000 C   0  0
   11.2463    7.3884    0.0000 C   0  0
   10.5191    6.9729    0.0000 C   0  0
    9.7918    7.3884    0.0000 C   0  0
    9.0646    6.9729    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6100    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
   20.5350   10.0610    0.0000 C   0  0
   19.8078    9.6445    0.0000 C   0  0
   19.0805   10.0610    0.0000 C   0  0
   18.3533    9.6445    0.0000 C   0  0
   17.6260   10.0610    0.0000 C   0  0
   16.8987    9.6445    0.0000 C   0  0
   16.1715    9.6445    0.0000 C   0  0
   15.4442   10.0610    0.0000 C   0  0
   14.7170    9.6445    0.0000 C   0  0
   13.9897    9.6445    0.0000 C   0  0
   13.2625   10.0610    0.0000 C   0  0
   12.5352    9.6445    0.0000 C   0  0
   11.8079    9.6445    0.0000 C   0  0
   11.0807   10.0610    0.0000 C   0  0
   10.3534    9.6445    0.0000 C   0  0
    9.6262   10.0610    0.0000 C   0  0
    8.8989    9.6445    0.0000 C   0  0
    8.1717   10.0610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010728

> <Synonyms>
LMGL03010728

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010728

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23447

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6054    7.3782    0.0000 C   0  0
   19.8867    6.9644    0.0000 C   0  0  1  0  0  0
   19.1683    7.3782    0.0000 C   0  0
   18.4496    6.9644    0.0000 O   0  0
   17.7312    7.3782    0.0000 C   0  0
   17.7312    8.2087    0.0000 O   0  0
   19.4714    6.2459    0.0000 O   0  0
   18.7529    5.8307    0.0000 C   0  0
   18.7529    5.0000    0.0000 O   0  0
   18.0345    6.2459    0.0000 C   0  0
   17.0127    6.9644    0.0000 C   0  0
   20.6054    8.2080    0.0000 O   0  0
   21.1921    8.7947    0.0000 C   0  0
   21.1921    9.6245    0.0000 C   0  0
   21.9107    8.3797    0.0000 O   0  0
   17.3105    5.8307    0.0000 C   0  0
   16.5863    6.2459    0.0000 C   0  0
   15.8622    5.8307    0.0000 C   0  0
   15.1380    6.2459    0.0000 C   0  0
   14.4139    5.8307    0.0000 C   0  0
   13.6897    6.2459    0.0000 C   0  0
   12.9656    5.8307    0.0000 C   0  0
   12.2415    6.2459    0.0000 C   0  0
   11.5173    5.8307    0.0000 C   0  0
   10.7932    5.8307    0.0000 C   0  0
   10.0690    6.2459    0.0000 C   0  0
    9.3449    5.8307    0.0000 C   0  0
    8.6207    5.8307    0.0000 C   0  0
    7.8966    6.2459    0.0000 C   0  0
    7.1724    5.8307    0.0000 C   0  0
    6.4483    6.2459    0.0000 C   0  0
    5.7241    5.8307    0.0000 C   0  0
    5.0000    6.2459    0.0000 C   0  0
   16.2886    7.3782    0.0000 C   0  0
   15.5645    6.9644    0.0000 C   0  0
   14.8403    7.3782    0.0000 C   0  0
   14.1162    6.9644    0.0000 C   0  0
   13.3920    7.3782    0.0000 C   0  0
   12.6679    6.9644    0.0000 C   0  0
   11.9437    7.3782    0.0000 C   0  0
   11.2196    6.9644    0.0000 C   0  0
   10.4955    7.3782    0.0000 C   0  0
    9.7713    6.9644    0.0000 C   0  0
    9.0472    7.3782    0.0000 C   0  0
    8.3230    6.9644    0.0000 C   0  0
    7.5989    7.3782    0.0000 C   0  0
    6.8747    6.9644    0.0000 C   0  0
    6.1506    7.3782    0.0000 C   0  0
   20.4685   10.0393    0.0000 C   0  0
   19.7444    9.6246    0.0000 C   0  0
   19.0203   10.0393    0.0000 C   0  0
   18.2961    9.6246    0.0000 C   0  0
   17.5720   10.0393    0.0000 C   0  0
   16.8478    9.6246    0.0000 C   0  0
   16.1237    9.6246    0.0000 C   0  0
   15.3995   10.0393    0.0000 C   0  0
   14.6754    9.6246    0.0000 C   0  0
   13.9512    9.6246    0.0000 C   0  0
   13.2271   10.0393    0.0000 C   0  0
   12.5029    9.6246    0.0000 C   0  0
   11.7788    9.6246    0.0000 C   0  0
   11.0547   10.0393    0.0000 C   0  0
   10.3305    9.6246    0.0000 C   0  0
    9.6064   10.0393    0.0000 C   0  0
    8.8822    9.6246    0.0000 C   0  0
    8.1581   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010729

> <Synonyms>
LMGL03010729

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010729

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23448

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6052    7.3782    0.0000 C   0  0
   19.8865    6.9644    0.0000 C   0  0  1  0  0  0
   19.1681    7.3782    0.0000 C   0  0
   18.4494    6.9644    0.0000 O   0  0
   17.7310    7.3782    0.0000 C   0  0
   17.7310    8.2086    0.0000 O   0  0
   19.4712    6.2459    0.0000 O   0  0
   18.7527    5.8306    0.0000 C   0  0
   18.7527    5.0000    0.0000 O   0  0
   18.0343    6.2459    0.0000 C   0  0
   17.0125    6.9644    0.0000 C   0  0
   20.6052    8.2079    0.0000 O   0  0
   21.1919    8.7947    0.0000 C   0  0
   21.1919    9.6244    0.0000 C   0  0
   21.9105    8.3797    0.0000 O   0  0
   17.3103    5.8306    0.0000 C   0  0
   16.5862    6.2459    0.0000 C   0  0
   15.8620    5.8306    0.0000 C   0  0
   15.1379    6.2459    0.0000 C   0  0
   14.4138    5.8306    0.0000 C   0  0
   13.6896    6.2459    0.0000 C   0  0
   12.9655    5.8306    0.0000 C   0  0
   12.2414    6.2459    0.0000 C   0  0
   11.5172    5.8306    0.0000 C   0  0
   10.7931    5.8306    0.0000 C   0  0
   10.0689    6.2459    0.0000 C   0  0
    9.3448    5.8306    0.0000 C   0  0
    8.6207    6.2459    0.0000 C   0  0
    7.8965    5.8306    0.0000 C   0  0
    7.1724    6.2459    0.0000 C   0  0
    6.4483    5.8306    0.0000 C   0  0
    5.7241    6.2459    0.0000 C   0  0
    5.0000    5.8306    0.0000 C   0  0
   16.2885    7.3782    0.0000 C   0  0
   15.5643    6.9644    0.0000 C   0  0
   14.8402    7.3782    0.0000 C   0  0
   14.1161    6.9644    0.0000 C   0  0
   13.3919    7.3782    0.0000 C   0  0
   12.6678    6.9644    0.0000 C   0  0
   11.9437    7.3782    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4954    6.9644    0.0000 C   0  0
    9.7712    7.3782    0.0000 C   0  0
    9.0471    6.9644    0.0000 C   0  0
    8.3230    7.3782    0.0000 C   0  0
    7.5988    6.9644    0.0000 C   0  0
    6.8747    7.3782    0.0000 C   0  0
    6.1506    6.9644    0.0000 C   0  0
   20.4683   10.0393    0.0000 C   0  0
   19.7442    9.6245    0.0000 C   0  0
   19.0201   10.0393    0.0000 C   0  0
   18.2959    9.6245    0.0000 C   0  0
   17.5718   10.0393    0.0000 C   0  0
   16.8477    9.6245    0.0000 C   0  0
   16.1235    9.6245    0.0000 C   0  0
   15.3994   10.0393    0.0000 C   0  0
   14.6753    9.6245    0.0000 C   0  0
   13.9511    9.6245    0.0000 C   0  0
   13.2270   10.0393    0.0000 C   0  0
   12.5028    9.6245    0.0000 C   0  0
   11.7787    9.6245    0.0000 C   0  0
   11.0546   10.0393    0.0000 C   0  0
   10.3304    9.6245    0.0000 C   0  0
    9.6063   10.0393    0.0000 C   0  0
    8.8822    9.6245    0.0000 C   0  0
    8.1580   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010730

> <Synonyms>
LMGL03010730

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010730

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23449

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6050    7.3781    0.0000 C   0  0
   19.8863    6.9644    0.0000 C   0  0  1  0  0  0
   19.1679    7.3781    0.0000 C   0  0
   18.4492    6.9644    0.0000 O   0  0
   17.7308    7.3781    0.0000 C   0  0
   17.7308    8.2086    0.0000 O   0  0
   19.4710    6.2459    0.0000 O   0  0
   18.7525    5.8306    0.0000 C   0  0
   18.7525    5.0000    0.0000 O   0  0
   18.0342    6.2459    0.0000 C   0  0
   17.0123    6.9644    0.0000 C   0  0
   20.6050    8.2079    0.0000 O   0  0
   21.1916    8.7946    0.0000 C   0  0
   21.1916    9.6243    0.0000 C   0  0
   21.9102    8.3797    0.0000 O   0  0
   17.3101    5.8306    0.0000 C   0  0
   16.5860    6.2459    0.0000 C   0  0
   15.8619    5.8306    0.0000 C   0  0
   15.1378    6.2459    0.0000 C   0  0
   14.4136    5.8306    0.0000 C   0  0
   13.6895    6.2459    0.0000 C   0  0
   12.9654    5.8306    0.0000 C   0  0
   12.2413    6.2459    0.0000 C   0  0
   11.5171    5.8306    0.0000 C   0  0
   10.7930    6.2459    0.0000 C   0  0
   10.0689    5.8306    0.0000 C   0  0
    9.3448    6.2459    0.0000 C   0  0
    8.6206    5.8306    0.0000 C   0  0
    7.8965    6.2459    0.0000 C   0  0
    7.1724    5.8306    0.0000 C   0  0
    6.4483    6.2459    0.0000 C   0  0
    5.7241    5.8306    0.0000 C   0  0
    5.0000    6.2459    0.0000 C   0  0
   16.2883    7.3781    0.0000 C   0  0
   15.5642    6.9644    0.0000 C   0  0
   14.8401    7.3781    0.0000 C   0  0
   14.1159    6.9644    0.0000 C   0  0
   13.3918    7.3781    0.0000 C   0  0
   12.6677    6.9644    0.0000 C   0  0
   11.9436    7.3781    0.0000 C   0  0
   11.2194    7.3781    0.0000 C   0  0
   10.4953    6.9644    0.0000 C   0  0
    9.7712    7.3781    0.0000 C   0  0
    9.0471    7.3781    0.0000 C   0  0
    8.3229    6.9644    0.0000 C   0  0
    7.5988    7.3781    0.0000 C   0  0
    6.8747    6.9644    0.0000 C   0  0
    6.1506    7.3781    0.0000 C   0  0
   20.4681   10.0392    0.0000 C   0  0
   19.7440    9.6244    0.0000 C   0  0
   19.0199   10.0392    0.0000 C   0  0
   18.2957    9.6244    0.0000 C   0  0
   17.5716   10.0392    0.0000 C   0  0
   16.8475    9.6244    0.0000 C   0  0
   16.1234    9.6244    0.0000 C   0  0
   15.3992   10.0392    0.0000 C   0  0
   14.6751    9.6244    0.0000 C   0  0
   13.9510    9.6244    0.0000 C   0  0
   13.2269   10.0392    0.0000 C   0  0
   12.5027    9.6244    0.0000 C   0  0
   11.7786    9.6244    0.0000 C   0  0
   11.0545   10.0392    0.0000 C   0  0
   10.3304    9.6244    0.0000 C   0  0
    9.6062   10.0392    0.0000 C   0  0
    8.8821    9.6244    0.0000 C   0  0
    8.1580   10.0392    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010731

> <Synonyms>
LMGL03010731

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010731

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23450

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1178    7.3686    0.0000 C   0  0
   19.4020    6.9565    0.0000 C   0  0  1  0  0  0
   18.6864    7.3686    0.0000 C   0  0
   17.9706    6.9565    0.0000 O   0  0
   17.2551    7.3686    0.0000 C   0  0
   17.2551    8.1957    0.0000 O   0  0
   18.9883    6.2409    0.0000 O   0  0
   18.2727    5.8273    0.0000 C   0  0
   18.2727    5.0000    0.0000 O   0  0
   17.5572    6.2409    0.0000 C   0  0
   16.5395    6.9565    0.0000 C   0  0
   20.1178    8.1950    0.0000 O   0  0
   20.7021    8.7794    0.0000 C   0  0
   20.7021    9.6058    0.0000 C   0  0
   21.4178    8.3661    0.0000 O   0  0
   16.8361    5.8273    0.0000 C   0  0
   16.1149    6.2409    0.0000 C   0  0
   15.3936    5.8273    0.0000 C   0  0
   14.6724    6.2409    0.0000 C   0  0
   13.9512    5.8273    0.0000 C   0  0
   13.2300    6.2409    0.0000 C   0  0
   12.5087    5.8273    0.0000 C   0  0
   11.7875    6.2409    0.0000 C   0  0
   11.0663    5.8273    0.0000 C   0  0
   10.3451    6.2409    0.0000 C   0  0
    9.6239    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1814    5.8273    0.0000 C   0  0
    7.4602    6.2409    0.0000 C   0  0
    6.7390    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.8184    7.3686    0.0000 C   0  0
   15.0971    6.9565    0.0000 C   0  0
   14.3759    7.3686    0.0000 C   0  0
   13.6547    6.9565    0.0000 C   0  0
   12.9335    7.3686    0.0000 C   0  0
   12.2122    6.9565    0.0000 C   0  0
   11.4910    7.3686    0.0000 C   0  0
   10.7698    6.9565    0.0000 C   0  0
   10.0486    7.3686    0.0000 C   0  0
    9.3273    6.9565    0.0000 C   0  0
    8.6061    7.3686    0.0000 C   0  0
    7.8849    6.9565    0.0000 C   0  0
    7.1637    7.3686    0.0000 C   0  0
    6.4424    6.9565    0.0000 C   0  0
    5.7212    7.3686    0.0000 C   0  0
    5.0000    6.9565    0.0000 C   0  0
   19.9814   10.0190    0.0000 C   0  0
   19.2602    9.6059    0.0000 C   0  0
   18.5390   10.0190    0.0000 C   0  0
   17.8178    9.6059    0.0000 C   0  0
   17.0965   10.0190    0.0000 C   0  0
   16.3753    9.6059    0.0000 C   0  0
   15.6541    9.6059    0.0000 C   0  0
   14.9329   10.0190    0.0000 C   0  0
   14.2116    9.6059    0.0000 C   0  0
   13.4904    9.6059    0.0000 C   0  0
   12.7692   10.0190    0.0000 C   0  0
   12.0480    9.6059    0.0000 C   0  0
   11.3267    9.6059    0.0000 C   0  0
   10.6055   10.0190    0.0000 C   0  0
    9.8843    9.6059    0.0000 C   0  0
    9.1631   10.0190    0.0000 C   0  0
    8.4418    9.6059    0.0000 C   0  0
    7.7206   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010732

> <Synonyms>
LMGL03010732

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010732

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23451

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2447    7.3885    0.0000 C   0  0
   19.5228    6.9729    0.0000 C   0  0  1  0  0  0
   18.8013    7.3885    0.0000 C   0  0
   18.0795    6.9729    0.0000 O   0  0
   17.3580    7.3885    0.0000 C   0  0
   17.3580    8.2226    0.0000 O   0  0
   19.1058    6.2513    0.0000 O   0  0
   18.3841    5.8342    0.0000 C   0  0
   18.3841    5.0000    0.0000 O   0  0
   17.6626    6.2513    0.0000 C   0  0
   16.6364    6.9729    0.0000 C   0  0
   20.2447    8.2218    0.0000 O   0  0
   20.8339    8.8111    0.0000 C   0  0
   20.8339    9.6445    0.0000 C   0  0
   21.5556    8.3944    0.0000 O   0  0
   16.9354    5.8342    0.0000 C   0  0
   16.2082    6.2513    0.0000 C   0  0
   15.4809    5.8342    0.0000 C   0  0
   14.7536    6.2513    0.0000 C   0  0
   14.0263    5.8342    0.0000 C   0  0
   13.2991    6.2513    0.0000 C   0  0
   12.5718    5.8342    0.0000 C   0  0
   11.8445    5.8342    0.0000 C   0  0
   11.1172    6.2513    0.0000 C   0  0
   10.3899    5.8342    0.0000 C   0  0
    9.6627    5.8342    0.0000 C   0  0
    8.9354    6.2513    0.0000 C   0  0
    8.2081    5.8342    0.0000 C   0  0
    7.4808    5.8342    0.0000 C   0  0
    6.7535    6.2513    0.0000 C   0  0
    6.0263    5.8342    0.0000 C   0  0
   15.9092    7.3885    0.0000 C   0  0
   15.1819    6.9729    0.0000 C   0  0
   14.4546    7.3885    0.0000 C   0  0
   13.7273    6.9729    0.0000 C   0  0
   13.0001    7.3885    0.0000 C   0  0
   12.2728    6.9729    0.0000 C   0  0
   11.5455    7.3885    0.0000 C   0  0
   10.8182    7.3885    0.0000 C   0  0
   10.0909    6.9729    0.0000 C   0  0
    9.3637    7.3885    0.0000 C   0  0
    8.6364    6.9729    0.0000 C   0  0
    7.9091    7.3885    0.0000 C   0  0
    7.1818    6.9729    0.0000 C   0  0
    6.4546    7.3885    0.0000 C   0  0
    5.7273    6.9729    0.0000 C   0  0
    5.0000    7.3885    0.0000 C   0  0
   20.1072   10.0612    0.0000 C   0  0
   19.3799    9.6446    0.0000 C   0  0
   18.6526   10.0612    0.0000 C   0  0
   17.9254    9.6446    0.0000 C   0  0
   17.1981   10.0612    0.0000 C   0  0
   16.4708    9.6446    0.0000 C   0  0
   15.7435    9.6446    0.0000 C   0  0
   15.0162   10.0612    0.0000 C   0  0
   14.2890    9.6446    0.0000 C   0  0
   13.5617    9.6446    0.0000 C   0  0
   12.8344   10.0612    0.0000 C   0  0
   12.1071    9.6446    0.0000 C   0  0
   11.3798    9.6446    0.0000 C   0  0
   10.6526   10.0612    0.0000 C   0  0
    9.9253    9.6446    0.0000 C   0  0
    9.1980   10.0612    0.0000 C   0  0
    8.4707    9.6446    0.0000 C   0  0
    7.7435   10.0612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010733

> <Synonyms>
LMGL03010733

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010733

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23452

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6727    7.3885    0.0000 C   0  0
   19.9508    6.9729    0.0000 C   0  0  1  0  0  0
   19.2293    7.3885    0.0000 C   0  0
   18.5075    6.9729    0.0000 O   0  0
   17.7860    7.3885    0.0000 C   0  0
   17.7860    8.2225    0.0000 O   0  0
   19.5338    6.2513    0.0000 O   0  0
   18.8122    5.8342    0.0000 C   0  0
   18.8122    5.0000    0.0000 O   0  0
   18.0907    6.2513    0.0000 C   0  0
   17.0644    6.9729    0.0000 C   0  0
   20.6727    8.2218    0.0000 O   0  0
   21.2618    8.8111    0.0000 C   0  0
   21.2618    9.6444    0.0000 C   0  0
   21.9836    8.3943    0.0000 O   0  0
   17.3635    5.8342    0.0000 C   0  0
   16.6362    6.2513    0.0000 C   0  0
   15.9090    5.8342    0.0000 C   0  0
   15.1817    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7272    6.2513    0.0000 C   0  0
   12.9999    6.2513    0.0000 C   0  0
   12.2726    5.8342    0.0000 C   0  0
   11.5454    6.2513    0.0000 C   0  0
   10.8181    6.2513    0.0000 C   0  0
   10.0909    5.8342    0.0000 C   0  0
    9.3636    6.2513    0.0000 C   0  0
    8.6363    6.2513    0.0000 C   0  0
    7.9091    5.8342    0.0000 C   0  0
    7.1818    6.2513    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   16.3372    7.3885    0.0000 C   0  0
   15.6100    6.9729    0.0000 C   0  0
   14.8827    7.3885    0.0000 C   0  0
   14.1555    6.9729    0.0000 C   0  0
   13.4282    7.3885    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9737    7.3885    0.0000 C   0  0
   11.2464    6.9729    0.0000 C   0  0
   10.5191    7.3885    0.0000 C   0  0
    9.7919    6.9729    0.0000 C   0  0
    9.0646    7.3885    0.0000 C   0  0
    8.3373    6.9729    0.0000 C   0  0
    7.6101    7.3885    0.0000 C   0  0
    6.8828    6.9729    0.0000 C   0  0
   20.5352   10.0611    0.0000 C   0  0
   19.8079    9.6445    0.0000 C   0  0
   19.0807   10.0611    0.0000 C   0  0
   18.3534   10.0611    0.0000 C   0  0
   17.6261    9.6445    0.0000 C   0  0
   16.8989   10.0611    0.0000 C   0  0
   16.1716   10.0611    0.0000 C   0  0
   15.4443    9.6445    0.0000 C   0  0
   14.7171   10.0611    0.0000 C   0  0
   13.9898   10.0611    0.0000 C   0  0
   13.2625    9.6445    0.0000 C   0  0
   12.5353   10.0611    0.0000 C   0  0
   11.8080   10.0611    0.0000 C   0  0
   11.0807    9.6445    0.0000 C   0  0
   10.3535   10.0611    0.0000 C   0  0
    9.6262    9.6445    0.0000 C   0  0
    8.8989   10.0611    0.0000 C   0  0
    8.1717    9.6445    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010735

> <Synonyms>
LMGL03010735

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010735

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23453

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6724    7.3884    0.0000 C   0  0
   19.9506    6.9729    0.0000 C   0  0  1  0  0  0
   19.2291    7.3884    0.0000 C   0  0
   18.5073    6.9729    0.0000 O   0  0
   17.7858    7.3884    0.0000 C   0  0
   17.7858    8.2224    0.0000 O   0  0
   19.5336    6.2513    0.0000 O   0  0
   18.8120    5.8342    0.0000 C   0  0
   18.8120    5.0000    0.0000 O   0  0
   18.0905    6.2513    0.0000 C   0  0
   17.0642    6.9729    0.0000 C   0  0
   20.6724    8.2217    0.0000 O   0  0
   21.2616    8.8110    0.0000 C   0  0
   21.2616    9.6443    0.0000 C   0  0
   21.9833    8.3943    0.0000 O   0  0
   17.3633    5.8342    0.0000 C   0  0
   16.6361    6.2513    0.0000 C   0  0
   15.9088    5.8342    0.0000 C   0  0
   15.1816    6.2513    0.0000 C   0  0
   14.4543    5.8342    0.0000 C   0  0
   13.7271    6.2513    0.0000 C   0  0
   12.9998    5.8342    0.0000 C   0  0
   12.2725    6.2513    0.0000 C   0  0
   11.5453    5.8342    0.0000 C   0  0
   10.8180    5.8342    0.0000 C   0  0
   10.0908    6.2513    0.0000 C   0  0
    9.3635    5.8342    0.0000 C   0  0
    8.6363    5.8342    0.0000 C   0  0
    7.9090    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    6.2513    0.0000 C   0  0
    5.7273    5.8342    0.0000 C   0  0
    5.0000    6.2513    0.0000 C   0  0
   16.3371    7.3884    0.0000 C   0  0
   15.6098    6.9729    0.0000 C   0  0
   14.8826    7.3884    0.0000 C   0  0
   14.1553    6.9729    0.0000 C   0  0
   13.4281    7.3884    0.0000 C   0  0
   12.7008    6.9729    0.0000 C   0  0
   11.9736    7.3884    0.0000 C   0  0
   11.2463    7.3884    0.0000 C   0  0
   10.5191    6.9729    0.0000 C   0  0
    9.7918    7.3884    0.0000 C   0  0
    9.0645    6.9729    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6100    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
   20.5350   10.0610    0.0000 C   0  0
   19.8077    9.6444    0.0000 C   0  0
   19.0805   10.0610    0.0000 C   0  0
   18.3532   10.0610    0.0000 C   0  0
   17.6259    9.6444    0.0000 C   0  0
   16.8987   10.0610    0.0000 C   0  0
   16.1714   10.0610    0.0000 C   0  0
   15.4442    9.6444    0.0000 C   0  0
   14.7169   10.0610    0.0000 C   0  0
   13.9897   10.0610    0.0000 C   0  0
   13.2624    9.6444    0.0000 C   0  0
   12.5352   10.0610    0.0000 C   0  0
   11.8079   10.0610    0.0000 C   0  0
   11.0807    9.6444    0.0000 C   0  0
   10.3534   10.0610    0.0000 C   0  0
    9.6261    9.6444    0.0000 C   0  0
    8.8989   10.0610    0.0000 C   0  0
    8.1716    9.6444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010736

> <Synonyms>
LMGL03010736

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010736

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23454

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6054    7.3782    0.0000 C   0  0
   19.8866    6.9644    0.0000 C   0  0  1  0  0  0
   19.1682    7.3782    0.0000 C   0  0
   18.4495    6.9644    0.0000 O   0  0
   17.7311    7.3782    0.0000 C   0  0
   17.7311    8.2087    0.0000 O   0  0
   19.4714    6.2459    0.0000 O   0  0
   18.7529    5.8307    0.0000 C   0  0
   18.7529    5.0000    0.0000 O   0  0
   18.0345    6.2459    0.0000 C   0  0
   17.0126    6.9644    0.0000 C   0  0
   20.6054    8.2079    0.0000 O   0  0
   21.1920    8.7947    0.0000 C   0  0
   21.1920    9.6245    0.0000 C   0  0
   21.9106    8.3797    0.0000 O   0  0
   17.3104    5.8307    0.0000 C   0  0
   16.5863    6.2459    0.0000 C   0  0
   15.8621    5.8307    0.0000 C   0  0
   15.1380    6.2459    0.0000 C   0  0
   14.4138    5.8307    0.0000 C   0  0
   13.6897    6.2459    0.0000 C   0  0
   12.9656    5.8307    0.0000 C   0  0
   12.2414    6.2459    0.0000 C   0  0
   11.5173    5.8307    0.0000 C   0  0
   10.7931    5.8307    0.0000 C   0  0
   10.0690    6.2459    0.0000 C   0  0
    9.3449    5.8307    0.0000 C   0  0
    8.6207    6.2459    0.0000 C   0  0
    7.8966    5.8307    0.0000 C   0  0
    7.1724    6.2459    0.0000 C   0  0
    6.4483    5.8307    0.0000 C   0  0
    5.7241    6.2459    0.0000 C   0  0
    5.0000    5.8307    0.0000 C   0  0
   16.2886    7.3782    0.0000 C   0  0
   15.5644    6.9644    0.0000 C   0  0
   14.8403    7.3782    0.0000 C   0  0
   14.1161    6.9644    0.0000 C   0  0
   13.3920    7.3782    0.0000 C   0  0
   12.6679    6.9644    0.0000 C   0  0
   11.9437    7.3782    0.0000 C   0  0
   11.2196    6.9644    0.0000 C   0  0
   10.4954    7.3782    0.0000 C   0  0
    9.7713    6.9644    0.0000 C   0  0
    9.0471    7.3782    0.0000 C   0  0
    8.3230    6.9644    0.0000 C   0  0
    7.5989    7.3782    0.0000 C   0  0
    6.8747    6.9644    0.0000 C   0  0
    6.1506    7.3782    0.0000 C   0  0
   20.4685   10.0393    0.0000 C   0  0
   19.7443    9.6245    0.0000 C   0  0
   19.0202   10.0393    0.0000 C   0  0
   18.2960   10.0393    0.0000 C   0  0
   17.5719    9.6245    0.0000 C   0  0
   16.8478   10.0393    0.0000 C   0  0
   16.1236   10.0393    0.0000 C   0  0
   15.3995    9.6245    0.0000 C   0  0
   14.6753   10.0393    0.0000 C   0  0
   13.9512   10.0393    0.0000 C   0  0
   13.2271    9.6245    0.0000 C   0  0
   12.5029   10.0393    0.0000 C   0  0
   11.7788   10.0393    0.0000 C   0  0
   11.0546    9.6245    0.0000 C   0  0
   10.3305   10.0393    0.0000 C   0  0
    9.6063    9.6245    0.0000 C   0  0
    8.8822   10.0393    0.0000 C   0  0
    8.1581    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010737

> <Synonyms>
LMGL03010737

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010737

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23455

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6051    7.3782    0.0000 C   0  0
   19.8864    6.9644    0.0000 C   0  0  1  0  0  0
   19.1680    7.3782    0.0000 C   0  0
   18.4493    6.9644    0.0000 O   0  0
   17.7309    7.3782    0.0000 C   0  0
   17.7309    8.2086    0.0000 O   0  0
   19.4712    6.2459    0.0000 O   0  0
   18.7527    5.8306    0.0000 C   0  0
   18.7527    5.0000    0.0000 O   0  0
   18.0343    6.2459    0.0000 C   0  0
   17.0124    6.9644    0.0000 C   0  0
   20.6051    8.2079    0.0000 O   0  0
   21.1918    8.7947    0.0000 C   0  0
   21.1918    9.6244    0.0000 C   0  0
   21.9104    8.3797    0.0000 O   0  0
   17.3102    5.8306    0.0000 C   0  0
   16.5861    6.2459    0.0000 C   0  0
   15.8620    5.8306    0.0000 C   0  0
   15.1378    6.2459    0.0000 C   0  0
   14.4137    5.8306    0.0000 C   0  0
   13.6896    6.2459    0.0000 C   0  0
   12.9655    5.8306    0.0000 C   0  0
   12.2413    6.2459    0.0000 C   0  0
   11.5172    5.8306    0.0000 C   0  0
   10.7931    6.2459    0.0000 C   0  0
   10.0689    5.8306    0.0000 C   0  0
    9.3448    6.2459    0.0000 C   0  0
    8.6207    5.8306    0.0000 C   0  0
    7.8965    6.2459    0.0000 C   0  0
    7.1724    5.8306    0.0000 C   0  0
    6.4483    6.2459    0.0000 C   0  0
    5.7241    5.8306    0.0000 C   0  0
    5.0000    6.2459    0.0000 C   0  0
   16.2884    7.3782    0.0000 C   0  0
   15.5643    6.9644    0.0000 C   0  0
   14.8401    7.3782    0.0000 C   0  0
   14.1160    6.9644    0.0000 C   0  0
   13.3919    7.3782    0.0000 C   0  0
   12.6678    6.9644    0.0000 C   0  0
   11.9436    7.3782    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4954    6.9644    0.0000 C   0  0
    9.7712    7.3782    0.0000 C   0  0
    9.0471    6.9644    0.0000 C   0  0
    8.3230    7.3782    0.0000 C   0  0
    7.5988    6.9644    0.0000 C   0  0
    6.8747    7.3782    0.0000 C   0  0
    6.1506    6.9644    0.0000 C   0  0
   20.4683   10.0393    0.0000 C   0  0
   19.7441    9.6245    0.0000 C   0  0
   19.0200   10.0393    0.0000 C   0  0
   18.2959   10.0393    0.0000 C   0  0
   17.5717    9.6245    0.0000 C   0  0
   16.8476   10.0393    0.0000 C   0  0
   16.1235   10.0393    0.0000 C   0  0
   15.3993    9.6245    0.0000 C   0  0
   14.6752   10.0393    0.0000 C   0  0
   13.9511   10.0393    0.0000 C   0  0
   13.2269    9.6245    0.0000 C   0  0
   12.5028   10.0393    0.0000 C   0  0
   11.7787   10.0393    0.0000 C   0  0
   11.0545    9.6245    0.0000 C   0  0
   10.3304   10.0393    0.0000 C   0  0
    9.6063    9.6245    0.0000 C   0  0
    8.8822   10.0393    0.0000 C   0  0
    8.1580    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010738

> <Synonyms>
LMGL03010738

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010738

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23456

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.9143    7.3835    0.0000 C   0  0
   19.1940    6.9688    0.0000 C   0  0  1  0  0  0
   18.4740    7.3835    0.0000 C   0  0
   17.7537    6.9688    0.0000 O   0  0
   17.0337    7.3835    0.0000 C   0  0
   17.0337    8.2158    0.0000 O   0  0
   18.7778    6.2487    0.0000 O   0  0
   18.0577    5.8325    0.0000 C   0  0
   18.0577    5.0000    0.0000 O   0  0
   17.3377    6.2487    0.0000 C   0  0
   16.3135    6.9688    0.0000 C   0  0
   19.9143    8.2151    0.0000 O   0  0
   20.5022    8.8031    0.0000 C   0  0
   20.5022    9.6347    0.0000 C   0  0
   21.2224    8.3872    0.0000 O   0  0
   16.6120    5.8325    0.0000 C   0  0
   15.8863    6.2487    0.0000 C   0  0
   15.1605    5.8325    0.0000 C   0  0
   14.4348    6.2487    0.0000 C   0  0
   13.7090    5.8325    0.0000 C   0  0
   12.9833    6.2487    0.0000 C   0  0
   12.2575    5.8325    0.0000 C   0  0
   11.5318    6.2487    0.0000 C   0  0
   10.8060    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3545    5.8325    0.0000 C   0  0
    8.6288    6.2487    0.0000 C   0  0
    7.9030    5.8325    0.0000 C   0  0
    7.1773    6.2487    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   15.5879    7.3835    0.0000 C   0  0
   14.8621    6.9688    0.0000 C   0  0
   14.1364    7.3835    0.0000 C   0  0
   13.4106    6.9688    0.0000 C   0  0
   12.6849    7.3835    0.0000 C   0  0
   11.9591    6.9688    0.0000 C   0  0
   11.2334    7.3835    0.0000 C   0  0
   10.5076    7.3835    0.0000 C   0  0
    9.7819    6.9688    0.0000 C   0  0
    9.0561    7.3835    0.0000 C   0  0
    8.3304    7.3835    0.0000 C   0  0
    7.6046    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
    6.1531    6.9688    0.0000 C   0  0
    5.4274    7.3835    0.0000 C   0  0
   19.7771   10.0505    0.0000 C   0  0
   19.0513    9.6348    0.0000 C   0  0
   18.3256   10.0505    0.0000 C   0  0
   17.5998   10.0505    0.0000 C   0  0
   16.8741    9.6348    0.0000 C   0  0
   16.1483   10.0505    0.0000 C   0  0
   15.4226   10.0505    0.0000 C   0  0
   14.6968    9.6348    0.0000 C   0  0
   13.9711   10.0505    0.0000 C   0  0
   13.2453   10.0505    0.0000 C   0  0
   12.5196    9.6348    0.0000 C   0  0
   11.7938   10.0505    0.0000 C   0  0
   11.0681   10.0505    0.0000 C   0  0
   10.3423    9.6348    0.0000 C   0  0
    9.6166   10.0505    0.0000 C   0  0
    8.8908    9.6348    0.0000 C   0  0
    8.1651   10.0505    0.0000 C   0  0
    7.4393    9.6348    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010739

> <Synonyms>
LMGL03010739

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010739

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23457

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2448    7.3885    0.0000 C   0  0
   19.5230    6.9730    0.0000 C   0  0  1  0  0  0
   18.8014    7.3885    0.0000 C   0  0
   18.0796    6.9730    0.0000 O   0  0
   17.3581    7.3885    0.0000 C   0  0
   17.3581    8.2226    0.0000 O   0  0
   19.1059    6.2513    0.0000 O   0  0
   18.3843    5.8343    0.0000 C   0  0
   18.3843    5.0000    0.0000 O   0  0
   17.6627    6.2513    0.0000 C   0  0
   16.6365    6.9730    0.0000 C   0  0
   20.2448    8.2219    0.0000 O   0  0
   20.8340    8.8112    0.0000 C   0  0
   20.8340    9.6445    0.0000 C   0  0
   21.5557    8.3944    0.0000 O   0  0
   16.9356    5.8343    0.0000 C   0  0
   16.2083    6.2513    0.0000 C   0  0
   15.4810    5.8343    0.0000 C   0  0
   14.7537    6.2513    0.0000 C   0  0
   14.0264    5.8343    0.0000 C   0  0
   13.2991    6.2513    0.0000 C   0  0
   12.5718    5.8343    0.0000 C   0  0
   11.8446    5.8343    0.0000 C   0  0
   11.1173    6.2513    0.0000 C   0  0
   10.3900    5.8343    0.0000 C   0  0
    9.6627    5.8343    0.0000 C   0  0
    8.9354    6.2513    0.0000 C   0  0
    8.2081    5.8343    0.0000 C   0  0
    7.4808    5.8343    0.0000 C   0  0
    6.7536    6.2513    0.0000 C   0  0
    6.0263    5.8343    0.0000 C   0  0
   15.9093    7.3885    0.0000 C   0  0
   15.1820    6.9730    0.0000 C   0  0
   14.4547    7.3885    0.0000 C   0  0
   13.7274    6.9730    0.0000 C   0  0
   13.0001    7.3885    0.0000 C   0  0
   12.2729    6.9730    0.0000 C   0  0
   11.5456    7.3885    0.0000 C   0  0
   10.8183    6.9730    0.0000 C   0  0
   10.0910    7.3885    0.0000 C   0  0
    9.3637    6.9730    0.0000 C   0  0
    8.6364    7.3885    0.0000 C   0  0
    7.9091    6.9730    0.0000 C   0  0
    7.1819    7.3885    0.0000 C   0  0
    6.4546    6.9730    0.0000 C   0  0
    5.7273    7.3885    0.0000 C   0  0
    5.0000    6.9730    0.0000 C   0  0
   20.1073   10.0612    0.0000 C   0  0
   19.3800    9.6446    0.0000 C   0  0
   18.6528   10.0612    0.0000 C   0  0
   17.9255   10.0612    0.0000 C   0  0
   17.1982    9.6446    0.0000 C   0  0
   16.4709   10.0612    0.0000 C   0  0
   15.7436   10.0612    0.0000 C   0  0
   15.0163    9.6446    0.0000 C   0  0
   14.2890   10.0612    0.0000 C   0  0
   13.5618   10.0612    0.0000 C   0  0
   12.8345    9.6446    0.0000 C   0  0
   12.1072   10.0612    0.0000 C   0  0
   11.3799   10.0612    0.0000 C   0  0
   10.6526    9.6446    0.0000 C   0  0
    9.9253   10.0612    0.0000 C   0  0
    9.1981    9.6446    0.0000 C   0  0
    8.4708   10.0612    0.0000 C   0  0
    7.7435    9.6446    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010740

> <Synonyms>
LMGL03010740

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010740

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23458

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6726    7.3884    0.0000 C   0  0
   19.9508    6.9729    0.0000 C   0  0  1  0  0  0
   19.2293    7.3884    0.0000 C   0  0
   18.5075    6.9729    0.0000 O   0  0
   17.7860    7.3884    0.0000 C   0  0
   17.7860    8.2225    0.0000 O   0  0
   19.5337    6.2513    0.0000 O   0  0
   18.8121    5.8342    0.0000 C   0  0
   18.8121    5.0000    0.0000 O   0  0
   18.0906    6.2513    0.0000 C   0  0
   17.0644    6.9729    0.0000 C   0  0
   20.6726    8.2218    0.0000 O   0  0
   21.2618    8.8111    0.0000 C   0  0
   21.2618    9.6444    0.0000 C   0  0
   21.9835    8.3943    0.0000 O   0  0
   17.3634    5.8342    0.0000 C   0  0
   16.6362    6.2513    0.0000 C   0  0
   15.9089    5.8342    0.0000 C   0  0
   15.1817    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7271    6.2513    0.0000 C   0  0
   12.9999    5.8342    0.0000 C   0  0
   12.2726    6.2513    0.0000 C   0  0
   11.5454    5.8342    0.0000 C   0  0
   10.8181    5.8342    0.0000 C   0  0
   10.0908    6.2513    0.0000 C   0  0
    9.3636    5.8342    0.0000 C   0  0
    8.6363    5.8342    0.0000 C   0  0
    7.9090    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    6.2513    0.0000 C   0  0
    5.7273    5.8342    0.0000 C   0  0
    5.0000    6.2513    0.0000 C   0  0
   16.3372    7.3884    0.0000 C   0  0
   15.6099    6.9729    0.0000 C   0  0
   14.8827    7.3884    0.0000 C   0  0
   14.1554    6.9729    0.0000 C   0  0
   13.4282    7.3884    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9736    7.3884    0.0000 C   0  0
   11.2464    6.9729    0.0000 C   0  0
   10.5191    7.3884    0.0000 C   0  0
    9.7918    6.9729    0.0000 C   0  0
    9.0646    7.3884    0.0000 C   0  0
    8.3373    6.9729    0.0000 C   0  0
    7.6101    7.3884    0.0000 C   0  0
    6.8828    6.9729    0.0000 C   0  0
   20.5351   10.0610    0.0000 C   0  0
   19.8078    9.6445    0.0000 C   0  0
   19.0806   10.0610    0.0000 C   0  0
   18.3533   10.0610    0.0000 C   0  0
   17.6261    9.6445    0.0000 C   0  0
   16.8988   10.0610    0.0000 C   0  0
   16.1715   10.0610    0.0000 C   0  0
   15.4443    9.6445    0.0000 C   0  0
   14.7170   10.0610    0.0000 C   0  0
   13.9898   10.0610    0.0000 C   0  0
   13.2625    9.6445    0.0000 C   0  0
   12.5352   10.0610    0.0000 C   0  0
   11.8080   10.0610    0.0000 C   0  0
   11.0807    9.6445    0.0000 C   0  0
   10.3535   10.0610    0.0000 C   0  0
    9.6262   10.0610    0.0000 C   0  0
    8.8989    9.6445    0.0000 C   0  0
    8.1717   10.0610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010742

> <Synonyms>
LMGL03010742

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010742

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23459

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6724    7.3884    0.0000 C   0  0
   19.9506    6.9729    0.0000 C   0  0  1  0  0  0
   19.2291    7.3884    0.0000 C   0  0
   18.5073    6.9729    0.0000 O   0  0
   17.7858    7.3884    0.0000 C   0  0
   17.7858    8.2224    0.0000 O   0  0
   19.5335    6.2513    0.0000 O   0  0
   18.8119    5.8342    0.0000 C   0  0
   18.8119    5.0000    0.0000 O   0  0
   18.0904    6.2513    0.0000 C   0  0
   17.0642    6.9729    0.0000 C   0  0
   20.6724    8.2217    0.0000 O   0  0
   21.2615    8.8110    0.0000 C   0  0
   21.2615    9.6443    0.0000 C   0  0
   21.9832    8.3942    0.0000 O   0  0
   17.3633    5.8342    0.0000 C   0  0
   16.6360    6.2513    0.0000 C   0  0
   15.9088    5.8342    0.0000 C   0  0
   15.1815    6.2513    0.0000 C   0  0
   14.4543    5.8342    0.0000 C   0  0
   13.7270    6.2513    0.0000 C   0  0
   12.9998    5.8342    0.0000 C   0  0
   12.2725    6.2513    0.0000 C   0  0
   11.5453    5.8342    0.0000 C   0  0
   10.8180    5.8342    0.0000 C   0  0
   10.0908    6.2513    0.0000 C   0  0
    9.3635    5.8342    0.0000 C   0  0
    8.6363    6.2513    0.0000 C   0  0
    7.9090    5.8342    0.0000 C   0  0
    7.1818    6.2513    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   16.3370    7.3884    0.0000 C   0  0
   15.6098    6.9729    0.0000 C   0  0
   14.8825    7.3884    0.0000 C   0  0
   14.1553    6.9729    0.0000 C   0  0
   13.4280    7.3884    0.0000 C   0  0
   12.7008    6.9729    0.0000 C   0  0
   11.9735    7.3884    0.0000 C   0  0
   11.2463    7.3884    0.0000 C   0  0
   10.5190    6.9729    0.0000 C   0  0
    9.7918    7.3884    0.0000 C   0  0
    9.0645    6.9729    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6100    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
   20.5349   10.0610    0.0000 C   0  0
   19.8076    9.6444    0.0000 C   0  0
   19.0804   10.0610    0.0000 C   0  0
   18.3531   10.0610    0.0000 C   0  0
   17.6259    9.6444    0.0000 C   0  0
   16.8986   10.0610    0.0000 C   0  0
   16.1714   10.0610    0.0000 C   0  0
   15.4441    9.6444    0.0000 C   0  0
   14.7169   10.0610    0.0000 C   0  0
   13.9896   10.0610    0.0000 C   0  0
   13.2624    9.6444    0.0000 C   0  0
   12.5351   10.0610    0.0000 C   0  0
   11.8079   10.0610    0.0000 C   0  0
   11.0806    9.6444    0.0000 C   0  0
   10.3534   10.0610    0.0000 C   0  0
    9.6261   10.0610    0.0000 C   0  0
    8.8989    9.6444    0.0000 C   0  0
    8.1716   10.0610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010743

> <Synonyms>
LMGL03010743

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010743

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23460

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6053    7.3782    0.0000 C   0  0
   19.8866    6.9644    0.0000 C   0  0  1  0  0  0
   19.1682    7.3782    0.0000 C   0  0
   18.4495    6.9644    0.0000 O   0  0
   17.7311    7.3782    0.0000 C   0  0
   17.7311    8.2086    0.0000 O   0  0
   19.4713    6.2459    0.0000 O   0  0
   18.7528    5.8306    0.0000 C   0  0
   18.7528    5.0000    0.0000 O   0  0
   18.0344    6.2459    0.0000 C   0  0
   17.0126    6.9644    0.0000 C   0  0
   20.6053    8.2079    0.0000 O   0  0
   21.1919    8.7947    0.0000 C   0  0
   21.1919    9.6244    0.0000 C   0  0
   21.9105    8.3797    0.0000 O   0  0
   17.3104    5.8306    0.0000 C   0  0
   16.5862    6.2459    0.0000 C   0  0
   15.8621    5.8306    0.0000 C   0  0
   15.1379    6.2459    0.0000 C   0  0
   14.4138    5.8306    0.0000 C   0  0
   13.6897    6.2459    0.0000 C   0  0
   12.9655    5.8306    0.0000 C   0  0
   12.2414    6.2459    0.0000 C   0  0
   11.5172    5.8306    0.0000 C   0  0
   10.7931    6.2459    0.0000 C   0  0
   10.0690    5.8306    0.0000 C   0  0
    9.3448    6.2459    0.0000 C   0  0
    8.6207    5.8306    0.0000 C   0  0
    7.8966    6.2459    0.0000 C   0  0
    7.1724    5.8306    0.0000 C   0  0
    6.4483    6.2459    0.0000 C   0  0
    5.7241    5.8306    0.0000 C   0  0
    5.0000    6.2459    0.0000 C   0  0
   16.2885    7.3782    0.0000 C   0  0
   15.5644    6.9644    0.0000 C   0  0
   14.8402    7.3782    0.0000 C   0  0
   14.1161    6.9644    0.0000 C   0  0
   13.3920    7.3782    0.0000 C   0  0
   12.6678    6.9644    0.0000 C   0  0
   11.9437    7.3782    0.0000 C   0  0
   11.2195    6.9644    0.0000 C   0  0
   10.4954    7.3782    0.0000 C   0  0
    9.7713    6.9644    0.0000 C   0  0
    9.0471    7.3782    0.0000 C   0  0
    8.3230    6.9644    0.0000 C   0  0
    7.5989    7.3782    0.0000 C   0  0
    6.8747    6.9644    0.0000 C   0  0
    6.1506    7.3782    0.0000 C   0  0
   20.4684   10.0393    0.0000 C   0  0
   19.7443    9.6245    0.0000 C   0  0
   19.0201   10.0393    0.0000 C   0  0
   18.2960   10.0393    0.0000 C   0  0
   17.5718    9.6245    0.0000 C   0  0
   16.8477   10.0393    0.0000 C   0  0
   16.1236   10.0393    0.0000 C   0  0
   15.3994    9.6245    0.0000 C   0  0
   14.6753   10.0393    0.0000 C   0  0
   13.9512   10.0393    0.0000 C   0  0
   13.2270    9.6245    0.0000 C   0  0
   12.5029   10.0393    0.0000 C   0  0
   11.7787   10.0393    0.0000 C   0  0
   11.0546    9.6245    0.0000 C   0  0
   10.3305   10.0393    0.0000 C   0  0
    9.6063   10.0393    0.0000 C   0  0
    8.8822    9.6245    0.0000 C   0  0
    8.1580   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010744

> <Synonyms>
LMGL03010744

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010744

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23461

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.9144    7.3835    0.0000 C   0  0
   19.1941    6.9688    0.0000 C   0  0  1  0  0  0
   18.4741    7.3835    0.0000 C   0  0
   17.7538    6.9688    0.0000 O   0  0
   17.0338    7.3835    0.0000 C   0  0
   17.0338    8.2158    0.0000 O   0  0
   18.7779    6.2487    0.0000 O   0  0
   18.0578    5.8325    0.0000 C   0  0
   18.0578    5.0000    0.0000 O   0  0
   17.3378    6.2487    0.0000 C   0  0
   16.3137    6.9688    0.0000 C   0  0
   19.9144    8.2151    0.0000 O   0  0
   20.5024    8.8032    0.0000 C   0  0
   20.5024    9.6348    0.0000 C   0  0
   21.2226    8.3873    0.0000 O   0  0
   16.6121    5.8325    0.0000 C   0  0
   15.8864    6.2487    0.0000 C   0  0
   15.1606    5.8325    0.0000 C   0  0
   14.4348    6.2487    0.0000 C   0  0
   13.7091    5.8325    0.0000 C   0  0
   12.9833    6.2487    0.0000 C   0  0
   12.2576    5.8325    0.0000 C   0  0
   11.5318    6.2487    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3545    5.8325    0.0000 C   0  0
    8.6288    6.2487    0.0000 C   0  0
    7.9030    5.8325    0.0000 C   0  0
    7.1773    6.2487    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   15.5880    7.3835    0.0000 C   0  0
   14.8622    6.9688    0.0000 C   0  0
   14.1365    7.3835    0.0000 C   0  0
   13.4107    6.9688    0.0000 C   0  0
   12.6850    7.3835    0.0000 C   0  0
   11.9592    6.9688    0.0000 C   0  0
   11.2335    7.3835    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7819    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3304    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
    6.1531    7.3835    0.0000 C   0  0
    5.4274    6.9688    0.0000 C   0  0
   19.7772   10.0506    0.0000 C   0  0
   19.0515    9.6349    0.0000 C   0  0
   18.3257   10.0506    0.0000 C   0  0
   17.6000   10.0506    0.0000 C   0  0
   16.8742    9.6349    0.0000 C   0  0
   16.1484   10.0506    0.0000 C   0  0
   15.4227   10.0506    0.0000 C   0  0
   14.6969    9.6349    0.0000 C   0  0
   13.9712   10.0506    0.0000 C   0  0
   13.2454   10.0506    0.0000 C   0  0
   12.5197    9.6349    0.0000 C   0  0
   11.7939   10.0506    0.0000 C   0  0
   11.0681   10.0506    0.0000 C   0  0
   10.3424    9.6349    0.0000 C   0  0
    9.6166   10.0506    0.0000 C   0  0
    8.8909   10.0506    0.0000 C   0  0
    8.1651    9.6349    0.0000 C   0  0
    7.4394   10.0506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010745

> <Synonyms>
LMGL03010745

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010745

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23462

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.6128    7.4042    0.0000 C   0  0
   18.8862    6.9859    0.0000 C   0  0  1  0  0  0
   18.1600    7.4042    0.0000 C   0  0
   17.4334    6.9859    0.0000 O   0  0
   16.7071    7.4042    0.0000 C   0  0
   16.7071    8.2437    0.0000 O   0  0
   18.4664    6.2595    0.0000 O   0  0
   17.7400    5.8397    0.0000 C   0  0
   17.7400    5.0000    0.0000 O   0  0
   17.0138    6.2595    0.0000 C   0  0
   15.9808    6.9859    0.0000 C   0  0
   19.6128    8.2430    0.0000 O   0  0
   20.2058    8.8362    0.0000 C   0  0
   20.2058    9.6750    0.0000 C   0  0
   20.9323    8.4167    0.0000 O   0  0
   16.2818    5.8397    0.0000 C   0  0
   15.5498    6.2595    0.0000 C   0  0
   14.8177    5.8397    0.0000 C   0  0
   14.0856    6.2595    0.0000 C   0  0
   13.3536    5.8397    0.0000 C   0  0
   12.6215    6.2595    0.0000 C   0  0
   11.8895    5.8397    0.0000 C   0  0
   11.1574    5.8397    0.0000 C   0  0
   10.4254    6.2595    0.0000 C   0  0
    9.6933    5.8397    0.0000 C   0  0
    8.9612    5.8397    0.0000 C   0  0
    8.2292    6.2595    0.0000 C   0  0
    7.4971    5.8397    0.0000 C   0  0
    6.7651    5.8397    0.0000 C   0  0
    6.0330    6.2595    0.0000 C   0  0
    5.3010    5.8397    0.0000 C   0  0
   15.2488    7.4042    0.0000 C   0  0
   14.5167    6.9859    0.0000 C   0  0
   13.7847    7.4042    0.0000 C   0  0
   13.0526    6.9859    0.0000 C   0  0
   12.3206    7.4042    0.0000 C   0  0
   11.5885    6.9859    0.0000 C   0  0
   10.8565    7.4042    0.0000 C   0  0
   10.1244    7.4042    0.0000 C   0  0
    9.3923    6.9859    0.0000 C   0  0
    8.6603    7.4042    0.0000 C   0  0
    7.9282    7.4042    0.0000 C   0  0
    7.1962    6.9859    0.0000 C   0  0
    6.4641    7.4042    0.0000 C   0  0
    5.7321    6.9859    0.0000 C   0  0
    5.0000    7.4042    0.0000 C   0  0
   19.4744   10.0944    0.0000 C   0  0
   18.7423    9.6751    0.0000 C   0  0
   18.0103   10.0944    0.0000 C   0  0
   17.2782   10.0944    0.0000 C   0  0
   16.5462    9.6751    0.0000 C   0  0
   15.8141   10.0944    0.0000 C   0  0
   15.0821   10.0944    0.0000 C   0  0
   14.3500    9.6751    0.0000 C   0  0
   13.6179   10.0944    0.0000 C   0  0
   12.8859   10.0944    0.0000 C   0  0
   12.1538    9.6751    0.0000 C   0  0
   11.4218   10.0944    0.0000 C   0  0
   10.6897   10.0944    0.0000 C   0  0
    9.9577    9.6751    0.0000 C   0  0
    9.2256   10.0944    0.0000 C   0  0
    8.4935   10.0944    0.0000 C   0  0
    7.7615    9.6751    0.0000 C   0  0
    7.0294   10.0944    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010746

> <Synonyms>
LMGL03010746

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010746

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23463

> <Molecular_Formula>
C58H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.68939

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2447    7.3885    0.0000 C   0  0
   19.5229    6.9730    0.0000 C   0  0  1  0  0  0
   18.8014    7.3885    0.0000 C   0  0
   18.0796    6.9730    0.0000 O   0  0
   17.3580    7.3885    0.0000 C   0  0
   17.3580    8.2226    0.0000 O   0  0
   19.1058    6.2513    0.0000 O   0  0
   18.3842    5.8343    0.0000 C   0  0
   18.3842    5.0000    0.0000 O   0  0
   17.6627    6.2513    0.0000 C   0  0
   16.6364    6.9730    0.0000 C   0  0
   20.2447    8.2219    0.0000 O   0  0
   20.8339    8.8112    0.0000 C   0  0
   20.8339    9.6445    0.0000 C   0  0
   21.5557    8.3944    0.0000 O   0  0
   16.9355    5.8343    0.0000 C   0  0
   16.2082    6.2513    0.0000 C   0  0
   15.4809    5.8343    0.0000 C   0  0
   14.7537    6.2513    0.0000 C   0  0
   14.0264    5.8343    0.0000 C   0  0
   13.2991    6.2513    0.0000 C   0  0
   12.5718    5.8343    0.0000 C   0  0
   11.8445    5.8343    0.0000 C   0  0
   11.1172    6.2513    0.0000 C   0  0
   10.3900    5.8343    0.0000 C   0  0
    9.6627    5.8343    0.0000 C   0  0
    8.9354    6.2513    0.0000 C   0  0
    8.2081    5.8343    0.0000 C   0  0
    7.4808    6.2513    0.0000 C   0  0
    6.7536    5.8343    0.0000 C   0  0
    6.0263    6.2513    0.0000 C   0  0
   15.9092    7.3885    0.0000 C   0  0
   15.1819    6.9730    0.0000 C   0  0
   14.4547    7.3885    0.0000 C   0  0
   13.7274    6.9730    0.0000 C   0  0
   13.0001    7.3885    0.0000 C   0  0
   12.2728    6.9730    0.0000 C   0  0
   11.5455    7.3885    0.0000 C   0  0
   10.8183    6.9730    0.0000 C   0  0
   10.0910    7.3885    0.0000 C   0  0
    9.3637    6.9730    0.0000 C   0  0
    8.6364    7.3885    0.0000 C   0  0
    7.9091    6.9730    0.0000 C   0  0
    7.1818    7.3885    0.0000 C   0  0
    6.4546    6.9730    0.0000 C   0  0
    5.7273    7.3885    0.0000 C   0  0
    5.0000    6.9730    0.0000 C   0  0
   20.1073   10.0612    0.0000 C   0  0
   19.3800    9.6446    0.0000 C   0  0
   18.6527   10.0612    0.0000 C   0  0
   17.9254   10.0612    0.0000 C   0  0
   17.1981    9.6446    0.0000 C   0  0
   16.4708   10.0612    0.0000 C   0  0
   15.7436   10.0612    0.0000 C   0  0
   15.0163    9.6446    0.0000 C   0  0
   14.2890   10.0612    0.0000 C   0  0
   13.5617   10.0612    0.0000 C   0  0
   12.8344    9.6446    0.0000 C   0  0
   12.1072   10.0612    0.0000 C   0  0
   11.3799   10.0612    0.0000 C   0  0
   10.6526    9.6446    0.0000 C   0  0
    9.9253   10.0612    0.0000 C   0  0
    9.1980   10.0612    0.0000 C   0  0
    8.4707    9.6446    0.0000 C   0  0
    7.7435   10.0612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010747

> <Synonyms>
LMGL03010747

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010747

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23464

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.4797    7.3591    0.0000 C   0  0
   19.7668    6.9486    0.0000 C   0  0  1  0  0  0
   19.0542    7.3591    0.0000 C   0  0
   18.3412    6.9486    0.0000 O   0  0
   17.6286    7.3591    0.0000 C   0  0
   17.6286    8.1828    0.0000 O   0  0
   19.3548    6.2359    0.0000 O   0  0
   18.6421    5.8240    0.0000 C   0  0
   18.6421    5.0000    0.0000 O   0  0
   17.9295    6.2359    0.0000 C   0  0
   16.9159    6.9486    0.0000 C   0  0
   20.4797    8.1821    0.0000 O   0  0
   21.0616    8.7641    0.0000 C   0  0
   21.0616    9.5872    0.0000 C   0  0
   21.7745    8.3525    0.0000 O   0  0
   17.2113    5.8240    0.0000 C   0  0
   16.4930    6.2359    0.0000 C   0  0
   15.7747    5.8240    0.0000 C   0  0
   15.0564    6.2359    0.0000 C   0  0
   14.3380    5.8240    0.0000 C   0  0
   13.6197    6.2359    0.0000 C   0  0
   12.9014    5.8240    0.0000 C   0  0
   12.1831    6.2359    0.0000 C   0  0
   11.4648    5.8240    0.0000 C   0  0
   10.7465    5.8240    0.0000 C   0  0
   10.0282    6.2359    0.0000 C   0  0
    9.3099    5.8240    0.0000 C   0  0
    8.5916    6.2359    0.0000 C   0  0
    7.8732    5.8240    0.0000 C   0  0
    7.1549    6.2359    0.0000 C   0  0
    6.4366    5.8240    0.0000 C   0  0
    5.7183    6.2359    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   16.1977    7.3591    0.0000 C   0  0
   15.4794    6.9486    0.0000 C   0  0
   14.7610    7.3591    0.0000 C   0  0
   14.0427    6.9486    0.0000 C   0  0
   13.3244    7.3591    0.0000 C   0  0
   12.6061    6.9486    0.0000 C   0  0
   11.8878    7.3591    0.0000 C   0  0
   11.1695    6.9486    0.0000 C   0  0
   10.4512    7.3591    0.0000 C   0  0
    9.7329    6.9486    0.0000 C   0  0
    9.0146    7.3591    0.0000 C   0  0
    8.2962    6.9486    0.0000 C   0  0
    7.5779    7.3591    0.0000 C   0  0
    6.8596    6.9486    0.0000 C   0  0
   20.3439    9.9987    0.0000 C   0  0
   19.6256    9.5873    0.0000 C   0  0
   18.9073    9.9987    0.0000 C   0  0
   18.1890    9.5873    0.0000 C   0  0
   17.4707    9.9987    0.0000 C   0  0
   16.7524    9.5873    0.0000 C   0  0
   16.0341    9.9987    0.0000 C   0  0
   15.3157    9.5873    0.0000 C   0  0
   14.5974    9.9987    0.0000 C   0  0
   13.8791    9.5873    0.0000 C   0  0
   13.1608    9.9987    0.0000 C   0  0
   12.4425    9.5873    0.0000 C   0  0
   11.7242    9.9987    0.0000 C   0  0
   11.0059    9.5873    0.0000 C   0  0
   10.2876    9.9987    0.0000 C   0  0
    9.5693    9.5873    0.0000 C   0  0
    8.8509    9.9987    0.0000 C   0  0
    8.1326    9.5873    0.0000 C   0  0
    7.4143    9.9987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010749

> <Synonyms>
LMGL03010749

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010749

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23465

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.4795    7.3590    0.0000 C   0  0
   19.7666    6.9486    0.0000 C   0  0  1  0  0  0
   19.0540    7.3590    0.0000 C   0  0
   18.3410    6.9486    0.0000 O   0  0
   17.6284    7.3590    0.0000 C   0  0
   17.6284    8.1828    0.0000 O   0  0
   19.3547    6.2359    0.0000 O   0  0
   18.6419    5.8240    0.0000 C   0  0
   18.6419    5.0000    0.0000 O   0  0
   17.9293    6.2359    0.0000 C   0  0
   16.9157    6.9486    0.0000 C   0  0
   20.4795    8.1821    0.0000 O   0  0
   21.0614    8.7641    0.0000 C   0  0
   21.0614    9.5872    0.0000 C   0  0
   21.7742    8.3525    0.0000 O   0  0
   17.2111    5.8240    0.0000 C   0  0
   16.4928    6.2359    0.0000 C   0  0
   15.7745    5.8240    0.0000 C   0  0
   15.0562    6.2359    0.0000 C   0  0
   14.3379    5.8240    0.0000 C   0  0
   13.6196    6.2359    0.0000 C   0  0
   12.9013    5.8240    0.0000 C   0  0
   12.1830    6.2359    0.0000 C   0  0
   11.4647    5.8240    0.0000 C   0  0
   10.7464    6.2359    0.0000 C   0  0
   10.0281    5.8240    0.0000 C   0  0
    9.3098    6.2359    0.0000 C   0  0
    8.5915    5.8240    0.0000 C   0  0
    7.8732    6.2359    0.0000 C   0  0
    7.1549    5.8240    0.0000 C   0  0
    6.4366    6.2359    0.0000 C   0  0
    5.7183    5.8240    0.0000 C   0  0
    5.0000    6.2359    0.0000 C   0  0
   16.1975    7.3590    0.0000 C   0  0
   15.4792    6.9486    0.0000 C   0  0
   14.7609    7.3590    0.0000 C   0  0
   14.0426    6.9486    0.0000 C   0  0
   13.3243    7.3590    0.0000 C   0  0
   12.6060    6.9486    0.0000 C   0  0
   11.8877    7.3590    0.0000 C   0  0
   11.1694    7.3590    0.0000 C   0  0
   10.4511    6.9486    0.0000 C   0  0
    9.7328    7.3590    0.0000 C   0  0
    9.0145    6.9486    0.0000 C   0  0
    8.2962    7.3590    0.0000 C   0  0
    7.5779    6.9486    0.0000 C   0  0
    6.8596    7.3590    0.0000 C   0  0
   20.3437    9.9987    0.0000 C   0  0
   19.6254    9.5872    0.0000 C   0  0
   18.9071    9.9987    0.0000 C   0  0
   18.1888    9.5872    0.0000 C   0  0
   17.4705    9.9987    0.0000 C   0  0
   16.7522    9.5872    0.0000 C   0  0
   16.0339    9.9987    0.0000 C   0  0
   15.3156    9.5872    0.0000 C   0  0
   14.5973    9.9987    0.0000 C   0  0
   13.8790    9.5872    0.0000 C   0  0
   13.1607    9.9987    0.0000 C   0  0
   12.4424    9.5872    0.0000 C   0  0
   11.7241    9.9987    0.0000 C   0  0
   11.0058    9.5872    0.0000 C   0  0
   10.2875    9.9987    0.0000 C   0  0
    9.5692    9.5872    0.0000 C   0  0
    8.8509    9.9987    0.0000 C   0  0
    8.1326    9.5872    0.0000 C   0  0
    7.4143    9.9987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010750

> <Synonyms>
LMGL03010750

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010750

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23466

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7319    7.3543    0.0000 C   0  0
   19.0204    6.9447    0.0000 C   0  0  1  0  0  0
   18.3092    7.3543    0.0000 C   0  0
   17.5977    6.9447    0.0000 O   0  0
   16.8865    7.3543    0.0000 C   0  0
   16.8865    8.1765    0.0000 O   0  0
   18.6093    6.2334    0.0000 O   0  0
   17.8980    5.8223    0.0000 C   0  0
   17.8980    5.0000    0.0000 O   0  0
   17.1868    6.2334    0.0000 C   0  0
   16.1752    6.9447    0.0000 C   0  0
   19.7319    8.1758    0.0000 O   0  0
   20.3127    8.7566    0.0000 C   0  0
   20.3127    9.5780    0.0000 C   0  0
   21.0241    8.3458    0.0000 O   0  0
   16.4700    5.8223    0.0000 C   0  0
   15.7531    6.2334    0.0000 C   0  0
   15.0363    5.8223    0.0000 C   0  0
   14.3194    6.2334    0.0000 C   0  0
   13.6025    5.8223    0.0000 C   0  0
   12.8856    6.2334    0.0000 C   0  0
   12.1688    5.8223    0.0000 C   0  0
   11.4519    6.2334    0.0000 C   0  0
   10.7350    5.8223    0.0000 C   0  0
   10.0181    6.2334    0.0000 C   0  0
    9.3013    5.8223    0.0000 C   0  0
    8.5844    6.2334    0.0000 C   0  0
    7.8675    5.8223    0.0000 C   0  0
    7.1506    6.2334    0.0000 C   0  0
    6.4338    5.8223    0.0000 C   0  0
    5.7169    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   15.4584    7.3543    0.0000 C   0  0
   14.7415    6.9447    0.0000 C   0  0
   14.0247    7.3543    0.0000 C   0  0
   13.3078    6.9447    0.0000 C   0  0
   12.5909    7.3543    0.0000 C   0  0
   11.8740    6.9447    0.0000 C   0  0
   11.1572    7.3543    0.0000 C   0  0
   10.4403    6.9447    0.0000 C   0  0
    9.7234    7.3543    0.0000 C   0  0
    9.0065    6.9447    0.0000 C   0  0
    8.2897    7.3543    0.0000 C   0  0
    7.5728    6.9447    0.0000 C   0  0
    6.8559    7.3543    0.0000 C   0  0
    6.1390    6.9447    0.0000 C   0  0
    5.4222    7.3543    0.0000 C   0  0
   19.5964    9.9888    0.0000 C   0  0
   18.8795    9.5781    0.0000 C   0  0
   18.1626    9.9888    0.0000 C   0  0
   17.4458    9.5781    0.0000 C   0  0
   16.7289    9.9888    0.0000 C   0  0
   16.0120    9.5781    0.0000 C   0  0
   15.2951    9.9888    0.0000 C   0  0
   14.5783    9.5781    0.0000 C   0  0
   13.8614    9.9888    0.0000 C   0  0
   13.1445    9.5781    0.0000 C   0  0
   12.4276    9.9888    0.0000 C   0  0
   11.7108    9.5781    0.0000 C   0  0
   10.9939    9.9888    0.0000 C   0  0
   10.2770    9.5781    0.0000 C   0  0
    9.5601    9.9888    0.0000 C   0  0
    8.8433    9.5781    0.0000 C   0  0
    8.1264    9.9888    0.0000 C   0  0
    7.4095    9.5781    0.0000 C   0  0
    6.6926    9.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010751

> <Synonyms>
LMGL03010751

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010751

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23467

> <Molecular_Formula>
C60H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.87719

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4278    7.3738    0.0000 C   0  0
   18.7104    6.9608    0.0000 C   0  0  1  0  0  0
   17.9933    7.3738    0.0000 C   0  0
   17.2760    6.9608    0.0000 O   0  0
   16.5589    7.3738    0.0000 C   0  0
   16.5589    8.2027    0.0000 O   0  0
   18.2959    6.2436    0.0000 O   0  0
   17.5787    5.8291    0.0000 C   0  0
   17.5787    5.0000    0.0000 O   0  0
   16.8617    6.2436    0.0000 C   0  0
   15.8417    6.9608    0.0000 C   0  0
   19.4278    8.2020    0.0000 O   0  0
   20.0133    8.7876    0.0000 C   0  0
   20.0133    9.6158    0.0000 C   0  0
   20.7306    8.3734    0.0000 O   0  0
   16.1390    5.8291    0.0000 C   0  0
   15.4162    6.2436    0.0000 C   0  0
   14.6934    5.8291    0.0000 C   0  0
   13.9706    6.2436    0.0000 C   0  0
   13.2478    5.8291    0.0000 C   0  0
   12.5250    6.2436    0.0000 C   0  0
   11.8022    5.8291    0.0000 C   0  0
   11.0795    5.8291    0.0000 C   0  0
   10.3567    6.2436    0.0000 C   0  0
    9.6339    5.8291    0.0000 C   0  0
    8.9111    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    5.8291    0.0000 C   0  0
    6.0199    6.2436    0.0000 C   0  0
    5.2971    5.8291    0.0000 C   0  0
   15.1190    7.3738    0.0000 C   0  0
   14.3963    6.9608    0.0000 C   0  0
   13.6735    7.3738    0.0000 C   0  0
   12.9507    6.9608    0.0000 C   0  0
   12.2279    7.3738    0.0000 C   0  0
   11.5051    6.9608    0.0000 C   0  0
   10.7823    7.3738    0.0000 C   0  0
   10.0595    7.3738    0.0000 C   0  0
    9.3367    6.9608    0.0000 C   0  0
    8.6139    7.3738    0.0000 C   0  0
    7.8912    6.9608    0.0000 C   0  0
    7.1684    7.3738    0.0000 C   0  0
    6.4456    6.9608    0.0000 C   0  0
    5.7228    7.3738    0.0000 C   0  0
    5.0000    6.9608    0.0000 C   0  0
   19.2911   10.0299    0.0000 C   0  0
   18.5684    9.6159    0.0000 C   0  0
   17.8456   10.0299    0.0000 C   0  0
   17.1228    9.6159    0.0000 C   0  0
   16.4000   10.0299    0.0000 C   0  0
   15.6772    9.6159    0.0000 C   0  0
   14.9544   10.0299    0.0000 C   0  0
   14.2316    9.6159    0.0000 C   0  0
   13.5088   10.0299    0.0000 C   0  0
   12.7860    9.6159    0.0000 C   0  0
   12.0633   10.0299    0.0000 C   0  0
   11.3405    9.6159    0.0000 C   0  0
   10.6177   10.0299    0.0000 C   0  0
    9.8949    9.6159    0.0000 C   0  0
    9.1721   10.0299    0.0000 C   0  0
    8.4493    9.6159    0.0000 C   0  0
    7.7265   10.0299    0.0000 C   0  0
    7.0037    9.6159    0.0000 C   0  0
    6.2809   10.0299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010752

> <Synonyms>
LMGL03010752

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010752

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23468

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4276    7.3737    0.0000 C   0  0
   18.7102    6.9607    0.0000 C   0  0  1  0  0  0
   17.9932    7.3737    0.0000 C   0  0
   17.2758    6.9607    0.0000 O   0  0
   16.5587    7.3737    0.0000 C   0  0
   16.5587    8.2026    0.0000 O   0  0
   18.2957    6.2436    0.0000 O   0  0
   17.5786    5.8291    0.0000 C   0  0
   17.5786    5.0000    0.0000 O   0  0
   16.8615    6.2436    0.0000 C   0  0
   15.8416    6.9607    0.0000 C   0  0
   19.4276    8.2019    0.0000 O   0  0
   20.0131    8.7876    0.0000 C   0  0
   20.0131    9.6157    0.0000 C   0  0
   20.7304    8.3734    0.0000 O   0  0
   16.1388    5.8291    0.0000 C   0  0
   15.4160    6.2436    0.0000 C   0  0
   14.6933    5.8291    0.0000 C   0  0
   13.9705    6.2436    0.0000 C   0  0
   13.2477    5.8291    0.0000 C   0  0
   12.5249    6.2436    0.0000 C   0  0
   11.8022    5.8291    0.0000 C   0  0
   11.0794    5.8291    0.0000 C   0  0
   10.3566    6.2436    0.0000 C   0  0
    9.6338    5.8291    0.0000 C   0  0
    8.9110    5.8291    0.0000 C   0  0
    8.1883    6.2436    0.0000 C   0  0
    7.4655    5.8291    0.0000 C   0  0
    6.7427    6.2436    0.0000 C   0  0
    6.0199    5.8291    0.0000 C   0  0
    5.2971    6.2436    0.0000 C   0  0
   15.1189    7.3737    0.0000 C   0  0
   14.3961    6.9607    0.0000 C   0  0
   13.6733    7.3737    0.0000 C   0  0
   12.9506    6.9607    0.0000 C   0  0
   12.2278    7.3737    0.0000 C   0  0
   11.5050    6.9607    0.0000 C   0  0
   10.7822    7.3737    0.0000 C   0  0
   10.0595    7.3737    0.0000 C   0  0
    9.3367    6.9607    0.0000 C   0  0
    8.6139    7.3737    0.0000 C   0  0
    7.8911    7.3737    0.0000 C   0  0
    7.1683    6.9607    0.0000 C   0  0
    6.4456    7.3737    0.0000 C   0  0
    5.7228    6.9607    0.0000 C   0  0
    5.0000    7.3737    0.0000 C   0  0
   19.2909   10.0298    0.0000 C   0  0
   18.5682    9.6158    0.0000 C   0  0
   17.8454   10.0298    0.0000 C   0  0
   17.1226    9.6158    0.0000 C   0  0
   16.3998   10.0298    0.0000 C   0  0
   15.6771    9.6158    0.0000 C   0  0
   14.9543   10.0298    0.0000 C   0  0
   14.2315    9.6158    0.0000 C   0  0
   13.5087   10.0298    0.0000 C   0  0
   12.7859    9.6158    0.0000 C   0  0
   12.0632   10.0298    0.0000 C   0  0
   11.3404    9.6158    0.0000 C   0  0
   10.6176   10.0298    0.0000 C   0  0
    9.8948    9.6158    0.0000 C   0  0
    9.1720   10.0298    0.0000 C   0  0
    8.4493    9.6158    0.0000 C   0  0
    7.7265   10.0298    0.0000 C   0  0
    7.0037    9.6158    0.0000 C   0  0
    6.2809   10.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010753

> <Synonyms>
LMGL03010753

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010753

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23469

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0571    7.3591    0.0000 C   0  0
   19.3442    6.9487    0.0000 C   0  0  1  0  0  0
   18.6315    7.3591    0.0000 C   0  0
   17.9186    6.9487    0.0000 O   0  0
   17.2059    7.3591    0.0000 C   0  0
   17.2059    8.1829    0.0000 O   0  0
   18.9322    6.2359    0.0000 O   0  0
   18.2195    5.8240    0.0000 C   0  0
   18.2195    5.0000    0.0000 O   0  0
   17.5068    6.2359    0.0000 C   0  0
   16.4932    6.9487    0.0000 C   0  0
   20.0571    8.1822    0.0000 O   0  0
   20.6391    8.7643    0.0000 C   0  0
   20.6391    9.5873    0.0000 C   0  0
   21.3519    8.3526    0.0000 O   0  0
   16.7886    5.8240    0.0000 C   0  0
   16.0703    6.2359    0.0000 C   0  0
   15.3519    5.8240    0.0000 C   0  0
   14.6336    6.2359    0.0000 C   0  0
   13.9153    5.8240    0.0000 C   0  0
   13.1969    6.2359    0.0000 C   0  0
   12.4786    5.8240    0.0000 C   0  0
   11.7603    5.8240    0.0000 C   0  0
   11.0420    6.2359    0.0000 C   0  0
   10.3236    5.8240    0.0000 C   0  0
    9.6053    6.2359    0.0000 C   0  0
    8.8870    5.8240    0.0000 C   0  0
    8.1686    6.2359    0.0000 C   0  0
    7.4503    5.8240    0.0000 C   0  0
    6.7320    6.2359    0.0000 C   0  0
    6.0136    5.8240    0.0000 C   0  0
   15.7750    7.3591    0.0000 C   0  0
   15.0566    6.9487    0.0000 C   0  0
   14.3383    7.3591    0.0000 C   0  0
   13.6200    6.9487    0.0000 C   0  0
   12.9016    7.3591    0.0000 C   0  0
   12.1833    6.9487    0.0000 C   0  0
   11.4650    7.3591    0.0000 C   0  0
   10.7466    6.9487    0.0000 C   0  0
   10.0283    7.3591    0.0000 C   0  0
    9.3100    6.9487    0.0000 C   0  0
    8.5917    7.3591    0.0000 C   0  0
    7.8733    6.9487    0.0000 C   0  0
    7.1550    7.3591    0.0000 C   0  0
    6.4367    6.9487    0.0000 C   0  0
    5.7183    7.3591    0.0000 C   0  0
    5.0000    6.9487    0.0000 C   0  0
   19.9213    9.9989    0.0000 C   0  0
   19.2030    9.5874    0.0000 C   0  0
   18.4847    9.9989    0.0000 C   0  0
   17.7663    9.5874    0.0000 C   0  0
   17.0480    9.9989    0.0000 C   0  0
   16.3297    9.5874    0.0000 C   0  0
   15.6113    9.9989    0.0000 C   0  0
   14.8930    9.5874    0.0000 C   0  0
   14.1747    9.9989    0.0000 C   0  0
   13.4563    9.5874    0.0000 C   0  0
   12.7380    9.9989    0.0000 C   0  0
   12.0197    9.5874    0.0000 C   0  0
   11.3014    9.9989    0.0000 C   0  0
   10.5830    9.5874    0.0000 C   0  0
    9.8647    9.9989    0.0000 C   0  0
    9.1464    9.5874    0.0000 C   0  0
    8.4280    9.9989    0.0000 C   0  0
    7.7097    9.5874    0.0000 C   0  0
    6.9914    9.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010754

> <Synonyms>
LMGL03010754

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010754

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23470

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4483    7.3543    0.0000 C   0  0
   19.7368    6.9447    0.0000 C   0  0  1  0  0  0
   19.0256    7.3543    0.0000 C   0  0
   18.3141    6.9447    0.0000 O   0  0
   17.6029    7.3543    0.0000 C   0  0
   17.6029    8.1763    0.0000 O   0  0
   19.3257    6.2334    0.0000 O   0  0
   18.6144    5.8223    0.0000 C   0  0
   18.6144    5.0000    0.0000 O   0  0
   17.9032    6.2334    0.0000 C   0  0
   16.8917    6.9447    0.0000 C   0  0
   20.4483    8.1757    0.0000 O   0  0
   21.0290    8.7565    0.0000 C   0  0
   21.0290    9.5779    0.0000 C   0  0
   21.7404    8.3457    0.0000 O   0  0
   17.1865    5.8223    0.0000 C   0  0
   16.4696    6.2334    0.0000 C   0  0
   15.7528    5.8223    0.0000 C   0  0
   15.0359    6.2334    0.0000 C   0  0
   14.3191    5.8223    0.0000 C   0  0
   13.6022    6.2334    0.0000 C   0  0
   12.8854    5.8223    0.0000 C   0  0
   12.1685    6.2334    0.0000 C   0  0
   11.4517    5.8223    0.0000 C   0  0
   10.7348    6.2334    0.0000 C   0  0
   10.0180    5.8223    0.0000 C   0  0
    9.3011    6.2334    0.0000 C   0  0
    8.5843    5.8223    0.0000 C   0  0
    7.8674    6.2334    0.0000 C   0  0
    7.1506    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7169    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1749    7.3543    0.0000 C   0  0
   15.4581    6.9447    0.0000 C   0  0
   14.7412    7.3543    0.0000 C   0  0
   14.0244    6.9447    0.0000 C   0  0
   13.3075    7.3543    0.0000 C   0  0
   12.5907    6.9447    0.0000 C   0  0
   11.8738    7.3543    0.0000 C   0  0
   11.1570    6.9447    0.0000 C   0  0
   10.4401    7.3543    0.0000 C   0  0
    9.7233    6.9447    0.0000 C   0  0
    9.0064    7.3543    0.0000 C   0  0
    8.2896    6.9447    0.0000 C   0  0
    7.5727    7.3543    0.0000 C   0  0
    6.8558    6.9447    0.0000 C   0  0
   20.3127    9.9886    0.0000 C   0  0
   19.5959    9.5780    0.0000 C   0  0
   18.8790    9.9886    0.0000 C   0  0
   18.1622    9.5780    0.0000 C   0  0
   17.4453    9.9886    0.0000 C   0  0
   16.7285    9.5780    0.0000 C   0  0
   16.0116    9.9886    0.0000 C   0  0
   15.2948    9.5780    0.0000 C   0  0
   14.5779    9.9886    0.0000 C   0  0
   13.8611    9.5780    0.0000 C   0  0
   13.1442    9.9886    0.0000 C   0  0
   12.4274    9.5780    0.0000 C   0  0
   11.7105    9.9886    0.0000 C   0  0
   10.9937    9.5780    0.0000 C   0  0
   10.2768    9.9886    0.0000 C   0  0
    9.5600    9.5780    0.0000 C   0  0
    8.8431    9.9886    0.0000 C   0  0
    8.1263    9.5780    0.0000 C   0  0
    7.4094    9.9886    0.0000 C   0  0
    6.6926    9.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010755

> <Synonyms>
LMGL03010755

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010755

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23471

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7613    7.3590    0.0000 C   0  0
   19.0483    6.9486    0.0000 C   0  0  1  0  0  0
   18.3357    7.3590    0.0000 C   0  0
   17.6228    6.9486    0.0000 O   0  0
   16.9102    7.3590    0.0000 C   0  0
   16.9102    8.1828    0.0000 O   0  0
   18.6364    6.2359    0.0000 O   0  0
   17.9237    5.8240    0.0000 C   0  0
   17.9237    5.0000    0.0000 O   0  0
   17.2111    6.2359    0.0000 C   0  0
   16.1975    6.9486    0.0000 C   0  0
   19.7613    8.1821    0.0000 O   0  0
   20.3432    8.7641    0.0000 C   0  0
   20.3432    9.5872    0.0000 C   0  0
   21.0560    8.3525    0.0000 O   0  0
   16.4929    5.8240    0.0000 C   0  0
   15.7746    6.2359    0.0000 C   0  0
   15.0563    5.8240    0.0000 C   0  0
   14.3380    6.2359    0.0000 C   0  0
   13.6197    5.8240    0.0000 C   0  0
   12.9013    6.2359    0.0000 C   0  0
   12.1830    5.8240    0.0000 C   0  0
   11.4647    6.2359    0.0000 C   0  0
   10.7464    5.8240    0.0000 C   0  0
   10.0281    6.2359    0.0000 C   0  0
    9.3098    5.8240    0.0000 C   0  0
    8.5915    6.2359    0.0000 C   0  0
    7.8732    5.8240    0.0000 C   0  0
    7.1549    6.2359    0.0000 C   0  0
    6.4366    5.8240    0.0000 C   0  0
    5.7183    6.2359    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4793    7.3590    0.0000 C   0  0
   14.7610    6.9486    0.0000 C   0  0
   14.0427    7.3590    0.0000 C   0  0
   13.3244    6.9486    0.0000 C   0  0
   12.6060    7.3590    0.0000 C   0  0
   11.8877    6.9486    0.0000 C   0  0
   11.1694    7.3590    0.0000 C   0  0
   10.4511    7.3590    0.0000 C   0  0
    9.7328    6.9486    0.0000 C   0  0
    9.0145    7.3590    0.0000 C   0  0
    8.2962    6.9486    0.0000 C   0  0
    7.5779    7.3590    0.0000 C   0  0
    6.8596    6.9486    0.0000 C   0  0
    6.1413    7.3590    0.0000 C   0  0
   19.6255    9.9987    0.0000 C   0  0
   18.9072    9.5873    0.0000 C   0  0
   18.1889    9.9987    0.0000 C   0  0
   17.4706    9.5873    0.0000 C   0  0
   16.7523    9.9987    0.0000 C   0  0
   16.0340    9.5873    0.0000 C   0  0
   15.3156    9.9987    0.0000 C   0  0
   14.5973    9.5873    0.0000 C   0  0
   13.8790    9.9987    0.0000 C   0  0
   13.1607    9.5873    0.0000 C   0  0
   12.4424    9.9987    0.0000 C   0  0
   11.7241    9.5873    0.0000 C   0  0
   11.0058    9.9987    0.0000 C   0  0
   10.2875    9.5873    0.0000 C   0  0
    9.5692    9.9987    0.0000 C   0  0
    8.8509    9.5873    0.0000 C   0  0
    8.1326    9.9987    0.0000 C   0  0
    7.4143    9.5873    0.0000 C   0  0
    6.6960    9.9987    0.0000 C   0  0
    5.9777    9.5873    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010756

> <Synonyms>
LMGL03010756

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010756

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23472

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3967    7.3686    0.0000 C   0  0
   18.6809    6.9565    0.0000 C   0  0  1  0  0  0
   17.9653    7.3686    0.0000 C   0  0
   17.2495    6.9565    0.0000 O   0  0
   16.5340    7.3686    0.0000 C   0  0
   16.5340    8.1958    0.0000 O   0  0
   18.2672    6.2409    0.0000 O   0  0
   17.5516    5.8273    0.0000 C   0  0
   17.5516    5.0000    0.0000 O   0  0
   16.8361    6.2409    0.0000 C   0  0
   15.8184    6.9565    0.0000 C   0  0
   19.3967    8.1951    0.0000 O   0  0
   19.9810    8.7795    0.0000 C   0  0
   19.9810    9.6059    0.0000 C   0  0
   20.6967    8.3661    0.0000 O   0  0
   16.1150    5.8273    0.0000 C   0  0
   15.3937    6.2409    0.0000 C   0  0
   14.6725    5.8273    0.0000 C   0  0
   13.9513    6.2409    0.0000 C   0  0
   13.2300    5.8273    0.0000 C   0  0
   12.5088    6.2409    0.0000 C   0  0
   11.7876    5.8273    0.0000 C   0  0
   11.0664    5.8273    0.0000 C   0  0
   10.3451    6.2409    0.0000 C   0  0
    9.6239    5.8273    0.0000 C   0  0
    8.9027    5.8273    0.0000 C   0  0
    8.1814    6.2409    0.0000 C   0  0
    7.4602    5.8273    0.0000 C   0  0
    6.7390    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.0972    7.3686    0.0000 C   0  0
   14.3760    6.9565    0.0000 C   0  0
   13.6548    7.3686    0.0000 C   0  0
   12.9335    6.9565    0.0000 C   0  0
   12.2123    7.3686    0.0000 C   0  0
   11.4911    6.9565    0.0000 C   0  0
   10.7698    7.3686    0.0000 C   0  0
   10.0486    6.9565    0.0000 C   0  0
    9.3274    7.3686    0.0000 C   0  0
    8.6062    6.9565    0.0000 C   0  0
    7.8849    7.3686    0.0000 C   0  0
    7.1637    6.9565    0.0000 C   0  0
    6.4425    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.2603   10.0191    0.0000 C   0  0
   18.5391    9.6060    0.0000 C   0  0
   17.8179   10.0191    0.0000 C   0  0
   17.0966    9.6060    0.0000 C   0  0
   16.3754   10.0191    0.0000 C   0  0
   15.6542    9.6060    0.0000 C   0  0
   14.9330   10.0191    0.0000 C   0  0
   14.2117    9.6060    0.0000 C   0  0
   13.4905   10.0191    0.0000 C   0  0
   12.7693    9.6060    0.0000 C   0  0
   12.0480   10.0191    0.0000 C   0  0
   11.3268    9.6060    0.0000 C   0  0
   10.6056   10.0191    0.0000 C   0  0
    9.8843    9.6060    0.0000 C   0  0
    9.1631   10.0191    0.0000 C   0  0
    8.4419    9.6060    0.0000 C   0  0
    7.7206   10.0191    0.0000 C   0  0
    6.9994    9.6060    0.0000 C   0  0
    6.2782   10.0191    0.0000 C   0  0
    5.5570    9.6060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010757

> <Synonyms>
LMGL03010757

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010757

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23473

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3965    7.3686    0.0000 C   0  0
   18.6807    6.9565    0.0000 C   0  0  1  0  0  0
   17.9652    7.3686    0.0000 C   0  0
   17.2493    6.9565    0.0000 O   0  0
   16.5338    7.3686    0.0000 C   0  0
   16.5338    8.1957    0.0000 O   0  0
   18.2671    6.2409    0.0000 O   0  0
   17.5515    5.8273    0.0000 C   0  0
   17.5515    5.0000    0.0000 O   0  0
   16.8359    6.2409    0.0000 C   0  0
   15.8182    6.9565    0.0000 C   0  0
   19.3965    8.1950    0.0000 O   0  0
   19.9808    8.7794    0.0000 C   0  0
   19.9808    9.6058    0.0000 C   0  0
   20.6965    8.3661    0.0000 O   0  0
   16.1148    5.8273    0.0000 C   0  0
   15.3936    6.2409    0.0000 C   0  0
   14.6724    5.8273    0.0000 C   0  0
   13.9512    6.2409    0.0000 C   0  0
   13.2299    5.8273    0.0000 C   0  0
   12.5087    6.2409    0.0000 C   0  0
   11.7875    5.8273    0.0000 C   0  0
   11.0663    5.8273    0.0000 C   0  0
   10.3451    6.2409    0.0000 C   0  0
    9.6238    5.8273    0.0000 C   0  0
    8.9026    5.8273    0.0000 C   0  0
    8.1814    6.2409    0.0000 C   0  0
    7.4602    5.8273    0.0000 C   0  0
    6.7389    6.2409    0.0000 C   0  0
    6.0177    5.8273    0.0000 C   0  0
    5.2965    6.2409    0.0000 C   0  0
   15.0971    7.3686    0.0000 C   0  0
   14.3759    6.9565    0.0000 C   0  0
   13.6547    7.3686    0.0000 C   0  0
   12.9334    6.9565    0.0000 C   0  0
   12.2122    7.3686    0.0000 C   0  0
   11.4910    6.9565    0.0000 C   0  0
   10.7698    7.3686    0.0000 C   0  0
   10.0485    7.3686    0.0000 C   0  0
    9.3273    6.9565    0.0000 C   0  0
    8.6061    7.3686    0.0000 C   0  0
    7.8849    6.9565    0.0000 C   0  0
    7.1637    7.3686    0.0000 C   0  0
    6.4424    6.9565    0.0000 C   0  0
    5.7212    7.3686    0.0000 C   0  0
    5.0000    6.9565    0.0000 C   0  0
   19.2601   10.0190    0.0000 C   0  0
   18.5389    9.6059    0.0000 C   0  0
   17.8177   10.0190    0.0000 C   0  0
   17.0965    9.6059    0.0000 C   0  0
   16.3753   10.0190    0.0000 C   0  0
   15.6540    9.6059    0.0000 C   0  0
   14.9328   10.0190    0.0000 C   0  0
   14.2116    9.6059    0.0000 C   0  0
   13.4904   10.0190    0.0000 C   0  0
   12.7692    9.6059    0.0000 C   0  0
   12.0479   10.0190    0.0000 C   0  0
   11.3267    9.6059    0.0000 C   0  0
   10.6055   10.0190    0.0000 C   0  0
    9.8843    9.6059    0.0000 C   0  0
    9.1630   10.0190    0.0000 C   0  0
    8.4418    9.6059    0.0000 C   0  0
    7.7206   10.0190    0.0000 C   0  0
    6.9994    9.6059    0.0000 C   0  0
    6.2782   10.0190    0.0000 C   0  0
    5.5569    9.6059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010758

> <Synonyms>
LMGL03010758

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010758

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23474

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3963    7.3686    0.0000 C   0  0
   18.6805    6.9565    0.0000 C   0  0  1  0  0  0
   17.9650    7.3686    0.0000 C   0  0
   17.2492    6.9565    0.0000 O   0  0
   16.5337    7.3686    0.0000 C   0  0
   16.5337    8.1957    0.0000 O   0  0
   18.2669    6.2409    0.0000 O   0  0
   17.5513    5.8273    0.0000 C   0  0
   17.5513    5.0000    0.0000 O   0  0
   16.8358    6.2409    0.0000 C   0  0
   15.8181    6.9565    0.0000 C   0  0
   19.3963    8.1950    0.0000 O   0  0
   19.9806    8.7793    0.0000 C   0  0
   19.9806    9.6057    0.0000 C   0  0
   20.6963    8.3661    0.0000 O   0  0
   16.1147    5.8273    0.0000 C   0  0
   15.3935    6.2409    0.0000 C   0  0
   14.6722    5.8273    0.0000 C   0  0
   13.9510    6.2409    0.0000 C   0  0
   13.2298    5.8273    0.0000 C   0  0
   12.5086    6.2409    0.0000 C   0  0
   11.7874    5.8273    0.0000 C   0  0
   11.0662    5.8273    0.0000 C   0  0
   10.3450    6.2409    0.0000 C   0  0
    9.6238    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1813    5.8273    0.0000 C   0  0
    7.4601    6.2409    0.0000 C   0  0
    6.7389    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.0970    7.3686    0.0000 C   0  0
   14.3757    6.9565    0.0000 C   0  0
   13.6545    7.3686    0.0000 C   0  0
   12.9333    6.9565    0.0000 C   0  0
   12.2121    7.3686    0.0000 C   0  0
   11.4909    6.9565    0.0000 C   0  0
   10.7697    7.3686    0.0000 C   0  0
   10.0485    7.3686    0.0000 C   0  0
    9.3273    6.9565    0.0000 C   0  0
    8.6061    7.3686    0.0000 C   0  0
    7.8848    7.3686    0.0000 C   0  0
    7.1636    6.9565    0.0000 C   0  0
    6.4424    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.2600   10.0189    0.0000 C   0  0
   18.5387    9.6058    0.0000 C   0  0
   17.8175   10.0189    0.0000 C   0  0
   17.0963    9.6058    0.0000 C   0  0
   16.3751   10.0189    0.0000 C   0  0
   15.6539    9.6058    0.0000 C   0  0
   14.9327   10.0189    0.0000 C   0  0
   14.2115    9.6058    0.0000 C   0  0
   13.4903   10.0189    0.0000 C   0  0
   12.7690    9.6058    0.0000 C   0  0
   12.0478   10.0189    0.0000 C   0  0
   11.3266    9.6058    0.0000 C   0  0
   10.6054   10.0189    0.0000 C   0  0
    9.8842    9.6058    0.0000 C   0  0
    9.1630   10.0189    0.0000 C   0  0
    8.4418    9.6058    0.0000 C   0  0
    7.7206   10.0189    0.0000 C   0  0
    6.9994    9.6058    0.0000 C   0  0
    6.2781   10.0189    0.0000 C   0  0
    5.5569    9.6058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010759

> <Synonyms>
LMGL03010759

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010759

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23475

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0265    7.3543    0.0000 C   0  0
   19.3150    6.9447    0.0000 C   0  0  1  0  0  0
   18.6038    7.3543    0.0000 C   0  0
   17.8923    6.9447    0.0000 O   0  0
   17.1811    7.3543    0.0000 C   0  0
   17.1811    8.1764    0.0000 O   0  0
   18.9039    6.2334    0.0000 O   0  0
   18.1926    5.8223    0.0000 C   0  0
   18.1926    5.0000    0.0000 O   0  0
   17.4814    6.2334    0.0000 C   0  0
   16.4698    6.9447    0.0000 C   0  0
   20.0265    8.1757    0.0000 O   0  0
   20.6073    8.7566    0.0000 C   0  0
   20.6073    9.5780    0.0000 C   0  0
   21.3187    8.3458    0.0000 O   0  0
   16.7646    5.8223    0.0000 C   0  0
   16.0478    6.2334    0.0000 C   0  0
   15.3309    5.8223    0.0000 C   0  0
   14.6140    6.2334    0.0000 C   0  0
   13.8972    5.8223    0.0000 C   0  0
   13.1803    6.2334    0.0000 C   0  0
   12.4634    5.8223    0.0000 C   0  0
   11.7466    6.2334    0.0000 C   0  0
   11.0297    5.8223    0.0000 C   0  0
   10.3128    6.2334    0.0000 C   0  0
    9.5959    5.8223    0.0000 C   0  0
    8.8791    6.2334    0.0000 C   0  0
    8.1622    5.8223    0.0000 C   0  0
    7.4453    6.2334    0.0000 C   0  0
    6.7285    5.8223    0.0000 C   0  0
    6.0116    6.2334    0.0000 C   0  0
   15.7531    7.3543    0.0000 C   0  0
   15.0362    6.9447    0.0000 C   0  0
   14.3193    7.3543    0.0000 C   0  0
   13.6024    6.9447    0.0000 C   0  0
   12.8856    7.3543    0.0000 C   0  0
   12.1687    6.9447    0.0000 C   0  0
   11.4518    7.3543    0.0000 C   0  0
   10.7350    6.9447    0.0000 C   0  0
   10.0181    7.3543    0.0000 C   0  0
    9.3012    6.9447    0.0000 C   0  0
    8.5844    7.3543    0.0000 C   0  0
    7.8675    6.9447    0.0000 C   0  0
    7.1506    7.3543    0.0000 C   0  0
    6.4337    6.9447    0.0000 C   0  0
    5.7169    7.3543    0.0000 C   0  0
    5.0000    6.9447    0.0000 C   0  0
   19.8910    9.9887    0.0000 C   0  0
   19.1741    9.5781    0.0000 C   0  0
   18.4573    9.9887    0.0000 C   0  0
   17.7404    9.5781    0.0000 C   0  0
   17.0235    9.9887    0.0000 C   0  0
   16.3066    9.5781    0.0000 C   0  0
   15.5898    9.9887    0.0000 C   0  0
   14.8729    9.5781    0.0000 C   0  0
   14.1560    9.9887    0.0000 C   0  0
   13.4392    9.5781    0.0000 C   0  0
   12.7223    9.9887    0.0000 C   0  0
   12.0054    9.5781    0.0000 C   0  0
   11.2886    9.9887    0.0000 C   0  0
   10.5717    9.5781    0.0000 C   0  0
    9.8548    9.9887    0.0000 C   0  0
    9.1379    9.5781    0.0000 C   0  0
    8.4211    9.9887    0.0000 C   0  0
    7.7042    9.5781    0.0000 C   0  0
    6.9873    9.9887    0.0000 C   0  0
    6.2705    9.5781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010760

> <Synonyms>
LMGL03010760

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010760

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23476

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7614    7.3591    0.0000 C   0  0
   19.0485    6.9486    0.0000 C   0  0  1  0  0  0
   18.3358    7.3591    0.0000 C   0  0
   17.6229    6.9486    0.0000 O   0  0
   16.9103    7.3591    0.0000 C   0  0
   16.9103    8.1828    0.0000 O   0  0
   18.6365    6.2359    0.0000 O   0  0
   17.9238    5.8240    0.0000 C   0  0
   17.9238    5.0000    0.0000 O   0  0
   17.2112    6.2359    0.0000 C   0  0
   16.1976    6.9486    0.0000 C   0  0
   19.7614    8.1821    0.0000 O   0  0
   20.3433    8.7641    0.0000 C   0  0
   20.3433    9.5872    0.0000 C   0  0
   21.0561    8.3525    0.0000 O   0  0
   16.4930    5.8240    0.0000 C   0  0
   15.7747    6.2359    0.0000 C   0  0
   15.0564    5.8240    0.0000 C   0  0
   14.3380    6.2359    0.0000 C   0  0
   13.6197    5.8240    0.0000 C   0  0
   12.9014    6.2359    0.0000 C   0  0
   12.1831    5.8240    0.0000 C   0  0
   11.4648    6.2359    0.0000 C   0  0
   10.7465    5.8240    0.0000 C   0  0
   10.0282    6.2359    0.0000 C   0  0
    9.3099    5.8240    0.0000 C   0  0
    8.5916    6.2359    0.0000 C   0  0
    7.8732    5.8240    0.0000 C   0  0
    7.1549    6.2359    0.0000 C   0  0
    6.4366    5.8240    0.0000 C   0  0
    5.7183    6.2359    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4794    7.3591    0.0000 C   0  0
   14.7610    6.9486    0.0000 C   0  0
   14.0427    7.3591    0.0000 C   0  0
   13.3244    6.9486    0.0000 C   0  0
   12.6061    7.3591    0.0000 C   0  0
   11.8878    6.9486    0.0000 C   0  0
   11.1695    7.3591    0.0000 C   0  0
   10.4512    6.9486    0.0000 C   0  0
    9.7329    7.3591    0.0000 C   0  0
    9.0146    6.9486    0.0000 C   0  0
    8.2962    7.3591    0.0000 C   0  0
    7.5779    6.9486    0.0000 C   0  0
    6.8596    7.3591    0.0000 C   0  0
    6.1413    6.9486    0.0000 C   0  0
   19.6256    9.9987    0.0000 C   0  0
   18.9073    9.5873    0.0000 C   0  0
   18.1890    9.9987    0.0000 C   0  0
   17.4707    9.5873    0.0000 C   0  0
   16.7524    9.9987    0.0000 C   0  0
   16.0341    9.5873    0.0000 C   0  0
   15.3157    9.9987    0.0000 C   0  0
   14.5974    9.5873    0.0000 C   0  0
   13.8791    9.9987    0.0000 C   0  0
   13.1608    9.5873    0.0000 C   0  0
   12.4425    9.9987    0.0000 C   0  0
   11.7242    9.9987    0.0000 C   0  0
   11.0059    9.5873    0.0000 C   0  0
   10.2876    9.9987    0.0000 C   0  0
    9.5693    9.5873    0.0000 C   0  0
    8.8509    9.9987    0.0000 C   0  0
    8.1326    9.5873    0.0000 C   0  0
    7.4143    9.9987    0.0000 C   0  0
    6.6960    9.5873    0.0000 C   0  0
    5.9777    9.9987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010761

> <Synonyms>
LMGL03010761

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010761

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23477

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1596    7.3786    0.0000 C   0  0
   18.4407    6.9648    0.0000 C   0  0  1  0  0  0
   17.7222    7.3786    0.0000 C   0  0
   17.0034    6.9648    0.0000 O   0  0
   16.2848    7.3786    0.0000 C   0  0
   16.2848    8.2092    0.0000 O   0  0
   18.0254    6.2461    0.0000 O   0  0
   17.3068    5.8308    0.0000 C   0  0
   17.3068    5.0000    0.0000 O   0  0
   16.5882    6.2461    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   19.1596    8.2085    0.0000 O   0  0
   19.7463    8.7954    0.0000 C   0  0
   19.7463    9.6253    0.0000 C   0  0
   20.4651    8.3803    0.0000 O   0  0
   15.8641    5.8308    0.0000 C   0  0
   15.1398    6.2461    0.0000 C   0  0
   14.4155    5.8308    0.0000 C   0  0
   13.6912    6.2461    0.0000 C   0  0
   12.9670    5.8308    0.0000 C   0  0
   12.2427    6.2461    0.0000 C   0  0
   11.5184    5.8308    0.0000 C   0  0
   10.7942    5.8308    0.0000 C   0  0
   10.0699    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6214    5.8308    0.0000 C   0  0
    7.8971    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   14.8420    7.3786    0.0000 C   0  0
   14.1178    6.9648    0.0000 C   0  0
   13.3935    7.3786    0.0000 C   0  0
   12.6692    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2207    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    7.3786    0.0000 C   0  0
    9.0479    6.9648    0.0000 C   0  0
    8.3236    7.3786    0.0000 C   0  0
    7.5993    6.9648    0.0000 C   0  0
    6.8751    7.3786    0.0000 C   0  0
    6.1508    6.9648    0.0000 C   0  0
    5.4265    7.3786    0.0000 C   0  0
   19.0227   10.0402    0.0000 C   0  0
   18.2984    9.6254    0.0000 C   0  0
   17.5741   10.0402    0.0000 C   0  0
   16.8499    9.6254    0.0000 C   0  0
   16.1256   10.0402    0.0000 C   0  0
   15.4013    9.6254    0.0000 C   0  0
   14.6771   10.0402    0.0000 C   0  0
   13.9528    9.6254    0.0000 C   0  0
   13.2285   10.0402    0.0000 C   0  0
   12.5042    9.6254    0.0000 C   0  0
   11.7800   10.0402    0.0000 C   0  0
   11.0557   10.0402    0.0000 C   0  0
   10.3314    9.6254    0.0000 C   0  0
    9.6072   10.0402    0.0000 C   0  0
    8.8829    9.6254    0.0000 C   0  0
    8.1586   10.0402    0.0000 C   0  0
    7.4344    9.6254    0.0000 C   0  0
    6.7101   10.0402    0.0000 C   0  0
    5.9858    9.6254    0.0000 C   0  0
    5.2615   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010762

> <Synonyms>
LMGL03010762

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010762

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23478

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3966    7.3686    0.0000 C   0  0
   18.6808    6.9565    0.0000 C   0  0  1  0  0  0
   17.9653    7.3686    0.0000 C   0  0
   17.2495    6.9565    0.0000 O   0  0
   16.5339    7.3686    0.0000 C   0  0
   16.5339    8.1957    0.0000 O   0  0
   18.2672    6.2409    0.0000 O   0  0
   17.5516    5.8273    0.0000 C   0  0
   17.5516    5.0000    0.0000 O   0  0
   16.8361    6.2409    0.0000 C   0  0
   15.8183    6.9565    0.0000 C   0  0
   19.3966    8.1950    0.0000 O   0  0
   19.9809    8.7794    0.0000 C   0  0
   19.9809    9.6058    0.0000 C   0  0
   20.6966    8.3661    0.0000 O   0  0
   16.1149    5.8273    0.0000 C   0  0
   15.3937    6.2409    0.0000 C   0  0
   14.6725    5.8273    0.0000 C   0  0
   13.9512    6.2409    0.0000 C   0  0
   13.2300    5.8273    0.0000 C   0  0
   12.5088    6.2409    0.0000 C   0  0
   11.7876    5.8273    0.0000 C   0  0
   11.0663    5.8273    0.0000 C   0  0
   10.3451    6.2409    0.0000 C   0  0
    9.6239    5.8273    0.0000 C   0  0
    8.9026    5.8273    0.0000 C   0  0
    8.1814    6.2409    0.0000 C   0  0
    7.4602    5.8273    0.0000 C   0  0
    6.7390    6.2409    0.0000 C   0  0
    6.0177    5.8273    0.0000 C   0  0
    5.2965    6.2409    0.0000 C   0  0
   15.0972    7.3686    0.0000 C   0  0
   14.3760    6.9565    0.0000 C   0  0
   13.6547    7.3686    0.0000 C   0  0
   12.9335    6.9565    0.0000 C   0  0
   12.2123    7.3686    0.0000 C   0  0
   11.4911    6.9565    0.0000 C   0  0
   10.7698    7.3686    0.0000 C   0  0
   10.0486    6.9565    0.0000 C   0  0
    9.3274    7.3686    0.0000 C   0  0
    8.6061    6.9565    0.0000 C   0  0
    7.8849    7.3686    0.0000 C   0  0
    7.1637    6.9565    0.0000 C   0  0
    6.4425    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.2603   10.0190    0.0000 C   0  0
   18.5390    9.6059    0.0000 C   0  0
   17.8178   10.0190    0.0000 C   0  0
   17.0966    9.6059    0.0000 C   0  0
   16.3754   10.0190    0.0000 C   0  0
   15.6541    9.6059    0.0000 C   0  0
   14.9329   10.0190    0.0000 C   0  0
   14.2117    9.6059    0.0000 C   0  0
   13.4905   10.0190    0.0000 C   0  0
   12.7692    9.6059    0.0000 C   0  0
   12.0480   10.0190    0.0000 C   0  0
   11.3268   10.0190    0.0000 C   0  0
   10.6055    9.6059    0.0000 C   0  0
    9.8843   10.0190    0.0000 C   0  0
    9.1631    9.6059    0.0000 C   0  0
    8.4419   10.0190    0.0000 C   0  0
    7.7206    9.6059    0.0000 C   0  0
    6.9994   10.0190    0.0000 C   0  0
    6.2782    9.6059    0.0000 C   0  0
    5.5569   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010763

> <Synonyms>
LMGL03010763

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010763

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23479

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3964    7.3686    0.0000 C   0  0
   18.6806    6.9565    0.0000 C   0  0  1  0  0  0
   17.9651    7.3686    0.0000 C   0  0
   17.2493    6.9565    0.0000 O   0  0
   16.5338    7.3686    0.0000 C   0  0
   16.5338    8.1957    0.0000 O   0  0
   18.2670    6.2409    0.0000 O   0  0
   17.5514    5.8273    0.0000 C   0  0
   17.5514    5.0000    0.0000 O   0  0
   16.8359    6.2409    0.0000 C   0  0
   15.8182    6.9565    0.0000 C   0  0
   19.3964    8.1950    0.0000 O   0  0
   19.9807    8.7794    0.0000 C   0  0
   19.9807    9.6058    0.0000 C   0  0
   20.6964    8.3661    0.0000 O   0  0
   16.1148    5.8273    0.0000 C   0  0
   15.3936    6.2409    0.0000 C   0  0
   14.6723    5.8273    0.0000 C   0  0
   13.9511    6.2409    0.0000 C   0  0
   13.2299    5.8273    0.0000 C   0  0
   12.5087    6.2409    0.0000 C   0  0
   11.7875    5.8273    0.0000 C   0  0
   11.0662    5.8273    0.0000 C   0  0
   10.3450    6.2409    0.0000 C   0  0
    9.6238    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1814    5.8273    0.0000 C   0  0
    7.4602    6.2409    0.0000 C   0  0
    6.7389    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.0971    7.3686    0.0000 C   0  0
   14.3758    6.9565    0.0000 C   0  0
   13.6546    7.3686    0.0000 C   0  0
   12.9334    6.9565    0.0000 C   0  0
   12.2122    7.3686    0.0000 C   0  0
   11.4910    6.9565    0.0000 C   0  0
   10.7697    7.3686    0.0000 C   0  0
   10.0485    7.3686    0.0000 C   0  0
    9.3273    6.9565    0.0000 C   0  0
    8.6061    7.3686    0.0000 C   0  0
    7.8849    6.9565    0.0000 C   0  0
    7.1637    7.3686    0.0000 C   0  0
    6.4424    6.9565    0.0000 C   0  0
    5.7212    7.3686    0.0000 C   0  0
    5.0000    6.9565    0.0000 C   0  0
   19.2601   10.0190    0.0000 C   0  0
   18.5389    9.6059    0.0000 C   0  0
   17.8176   10.0190    0.0000 C   0  0
   17.0964    9.6059    0.0000 C   0  0
   16.3752   10.0190    0.0000 C   0  0
   15.6540    9.6059    0.0000 C   0  0
   14.9328   10.0190    0.0000 C   0  0
   14.2116    9.6059    0.0000 C   0  0
   13.4903   10.0190    0.0000 C   0  0
   12.7691    9.6059    0.0000 C   0  0
   12.0479   10.0190    0.0000 C   0  0
   11.3267   10.0190    0.0000 C   0  0
   10.6055    9.6059    0.0000 C   0  0
    9.8842   10.0190    0.0000 C   0  0
    9.1630    9.6059    0.0000 C   0  0
    8.4418   10.0190    0.0000 C   0  0
    7.7206    9.6059    0.0000 C   0  0
    6.9994   10.0190    0.0000 C   0  0
    6.2782    9.6059    0.0000 C   0  0
    5.5569   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010764

> <Synonyms>
LMGL03010764

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010764

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23480

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3962    7.3686    0.0000 C   0  0
   18.6804    6.9565    0.0000 C   0  0  1  0  0  0
   17.9649    7.3686    0.0000 C   0  0
   17.2491    6.9565    0.0000 O   0  0
   16.5336    7.3686    0.0000 C   0  0
   16.5336    8.1957    0.0000 O   0  0
   18.2668    6.2409    0.0000 O   0  0
   17.5512    5.8273    0.0000 C   0  0
   17.5512    5.0000    0.0000 O   0  0
   16.8357    6.2409    0.0000 C   0  0
   15.8180    6.9565    0.0000 C   0  0
   19.3962    8.1950    0.0000 O   0  0
   19.9805    8.7793    0.0000 C   0  0
   19.9805    9.6057    0.0000 C   0  0
   20.6962    8.3660    0.0000 O   0  0
   16.1146    5.8273    0.0000 C   0  0
   15.3934    6.2409    0.0000 C   0  0
   14.6722    5.8273    0.0000 C   0  0
   13.9510    6.2409    0.0000 C   0  0
   13.2298    5.8273    0.0000 C   0  0
   12.5086    6.2409    0.0000 C   0  0
   11.7874    5.8273    0.0000 C   0  0
   11.0662    6.2409    0.0000 C   0  0
   10.3450    5.8273    0.0000 C   0  0
    9.6237    6.2409    0.0000 C   0  0
    8.9025    5.8273    0.0000 C   0  0
    8.1813    6.2409    0.0000 C   0  0
    7.4601    5.8273    0.0000 C   0  0
    6.7389    6.2409    0.0000 C   0  0
    6.0177    5.8273    0.0000 C   0  0
    5.2965    6.2409    0.0000 C   0  0
   15.0969    7.3686    0.0000 C   0  0
   14.3757    6.9565    0.0000 C   0  0
   13.6545    7.3686    0.0000 C   0  0
   12.9333    6.9565    0.0000 C   0  0
   12.2121    7.3686    0.0000 C   0  0
   11.4909    6.9565    0.0000 C   0  0
   10.7697    7.3686    0.0000 C   0  0
   10.0485    7.3686    0.0000 C   0  0
    9.3272    6.9565    0.0000 C   0  0
    8.6060    7.3686    0.0000 C   0  0
    7.8848    7.3686    0.0000 C   0  0
    7.1636    6.9565    0.0000 C   0  0
    6.4424    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.2599   10.0189    0.0000 C   0  0
   18.5387    9.6058    0.0000 C   0  0
   17.8175   10.0189    0.0000 C   0  0
   17.0963    9.6058    0.0000 C   0  0
   16.3751   10.0189    0.0000 C   0  0
   15.6538    9.6058    0.0000 C   0  0
   14.9326   10.0189    0.0000 C   0  0
   14.2114    9.6058    0.0000 C   0  0
   13.4902   10.0189    0.0000 C   0  0
   12.7690    9.6058    0.0000 C   0  0
   12.0478   10.0189    0.0000 C   0  0
   11.3266   10.0189    0.0000 C   0  0
   10.6054    9.6058    0.0000 C   0  0
    9.8842   10.0189    0.0000 C   0  0
    9.1630    9.6058    0.0000 C   0  0
    8.4418   10.0189    0.0000 C   0  0
    7.7206    9.6058    0.0000 C   0  0
    6.9993   10.0189    0.0000 C   0  0
    6.2781    9.6058    0.0000 C   0  0
    5.5569   10.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010765

> <Synonyms>
LMGL03010765

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010765

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23481

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1889    7.3836    0.0000 C   0  0
   18.4686    6.9689    0.0000 C   0  0  1  0  0  0
   17.7486    7.3836    0.0000 C   0  0
   17.0282    6.9689    0.0000 O   0  0
   16.3082    7.3836    0.0000 C   0  0
   16.3082    8.2159    0.0000 O   0  0
   18.0524    6.2487    0.0000 O   0  0
   17.3323    5.8325    0.0000 C   0  0
   17.3323    5.0000    0.0000 O   0  0
   16.6122    6.2487    0.0000 C   0  0
   15.5881    6.9689    0.0000 C   0  0
   19.1889    8.2152    0.0000 O   0  0
   19.7769    8.8032    0.0000 C   0  0
   19.7769    9.6349    0.0000 C   0  0
   20.4971    8.3873    0.0000 O   0  0
   15.8866    5.8325    0.0000 C   0  0
   15.1608    6.2487    0.0000 C   0  0
   14.4350    5.8325    0.0000 C   0  0
   13.7093    6.2487    0.0000 C   0  0
   12.9835    5.8325    0.0000 C   0  0
   12.2577    6.2487    0.0000 C   0  0
   11.5319    5.8325    0.0000 C   0  0
   10.8062    5.8325    0.0000 C   0  0
   10.0804    6.2487    0.0000 C   0  0
    9.3546    5.8325    0.0000 C   0  0
    8.6289    5.8325    0.0000 C   0  0
    7.9031    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   14.8624    7.3836    0.0000 C   0  0
   14.1367    6.9689    0.0000 C   0  0
   13.4109    7.3836    0.0000 C   0  0
   12.6851    6.9689    0.0000 C   0  0
   11.9593    7.3836    0.0000 C   0  0
   11.2336    6.9689    0.0000 C   0  0
   10.5078    7.3836    0.0000 C   0  0
    9.7820    6.9689    0.0000 C   0  0
    9.0563    7.3836    0.0000 C   0  0
    8.3305    6.9689    0.0000 C   0  0
    7.6047    7.3836    0.0000 C   0  0
    6.8789    6.9689    0.0000 C   0  0
    6.1532    7.3836    0.0000 C   0  0
    5.4274    6.9689    0.0000 C   0  0
   19.0517   10.0507    0.0000 C   0  0
   18.3260    9.6350    0.0000 C   0  0
   17.6002   10.0507    0.0000 C   0  0
   16.8744    9.6350    0.0000 C   0  0
   16.1487   10.0507    0.0000 C   0  0
   15.4229    9.6350    0.0000 C   0  0
   14.6971   10.0507    0.0000 C   0  0
   13.9713    9.6350    0.0000 C   0  0
   13.2456    9.6350    0.0000 C   0  0
   12.5198   10.0507    0.0000 C   0  0
   11.7940    9.6350    0.0000 C   0  0
   11.0683    9.6350    0.0000 C   0  0
   10.3425   10.0507    0.0000 C   0  0
    9.6167    9.6350    0.0000 C   0  0
    8.8909    9.6350    0.0000 C   0  0
    8.1652   10.0507    0.0000 C   0  0
    7.4394    9.6350    0.0000 C   0  0
    6.7136   10.0507    0.0000 C   0  0
    5.9879    9.6350    0.0000 C   0  0
    5.2621   10.0507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010766

> <Synonyms>
LMGL03010766

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010766

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23482

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1887    7.3835    0.0000 C   0  0
   18.4684    6.9688    0.0000 C   0  0  1  0  0  0
   17.7484    7.3835    0.0000 C   0  0
   17.0281    6.9688    0.0000 O   0  0
   16.3081    7.3835    0.0000 C   0  0
   16.3081    8.2158    0.0000 O   0  0
   18.0522    6.2487    0.0000 O   0  0
   17.3321    5.8325    0.0000 C   0  0
   17.3321    5.0000    0.0000 O   0  0
   16.6121    6.2487    0.0000 C   0  0
   15.5879    6.9688    0.0000 C   0  0
   19.1887    8.2151    0.0000 O   0  0
   19.7767    8.8032    0.0000 C   0  0
   19.7767    9.6348    0.0000 C   0  0
   20.4969    8.3873    0.0000 O   0  0
   15.8864    5.8325    0.0000 C   0  0
   15.1607    6.2487    0.0000 C   0  0
   14.4349    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9834    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3546    5.8325    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9030    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7258    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   14.8623    7.3835    0.0000 C   0  0
   14.1365    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7820    7.3835    0.0000 C   0  0
    9.0562    6.9688    0.0000 C   0  0
    8.3304    7.3835    0.0000 C   0  0
    7.6047    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
    6.1532    6.9688    0.0000 C   0  0
    5.4274    7.3835    0.0000 C   0  0
   19.0515   10.0506    0.0000 C   0  0
   18.3258    9.6349    0.0000 C   0  0
   17.6000   10.0506    0.0000 C   0  0
   16.8743    9.6349    0.0000 C   0  0
   16.1485   10.0506    0.0000 C   0  0
   15.4227    9.6349    0.0000 C   0  0
   14.6970   10.0506    0.0000 C   0  0
   13.9712    9.6349    0.0000 C   0  0
   13.2455    9.6349    0.0000 C   0  0
   12.5197   10.0506    0.0000 C   0  0
   11.7939    9.6349    0.0000 C   0  0
   11.0682    9.6349    0.0000 C   0  0
   10.3424   10.0506    0.0000 C   0  0
    9.6166    9.6349    0.0000 C   0  0
    8.8909    9.6349    0.0000 C   0  0
    8.1651   10.0506    0.0000 C   0  0
    7.4394    9.6349    0.0000 C   0  0
    6.7136   10.0506    0.0000 C   0  0
    5.9878    9.6349    0.0000 C   0  0
    5.2621   10.0506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010767

> <Synonyms>
LMGL03010767

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010767

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23483

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4257    7.3734    0.0000 C   0  0
   18.7084    6.9605    0.0000 C   0  0  1  0  0  0
   17.9914    7.3734    0.0000 C   0  0
   17.2742    6.9605    0.0000 O   0  0
   16.5572    7.3734    0.0000 C   0  0
   16.5572    8.2022    0.0000 O   0  0
   18.2940    6.2434    0.0000 O   0  0
   17.5769    5.8290    0.0000 C   0  0
   17.5769    5.0000    0.0000 O   0  0
   16.8599    6.2434    0.0000 C   0  0
   15.8402    6.9605    0.0000 C   0  0
   19.4257    8.2015    0.0000 O   0  0
   20.0111    8.7871    0.0000 C   0  0
   20.0111    9.6151    0.0000 C   0  0
   20.7283    8.3729    0.0000 O   0  0
   16.1374    5.8290    0.0000 C   0  0
   15.4147    6.2434    0.0000 C   0  0
   14.6920    5.8290    0.0000 C   0  0
   13.9693    6.2434    0.0000 C   0  0
   13.2466    5.8290    0.0000 C   0  0
   12.5239    6.2434    0.0000 C   0  0
   11.8013    5.8290    0.0000 C   0  0
   11.0786    5.8290    0.0000 C   0  0
   10.3559    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4652    6.2434    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.1176    7.3734    0.0000 C   0  0
   14.3949    6.9605    0.0000 C   0  0
   13.6722    7.3734    0.0000 C   0  0
   12.9495    6.9605    0.0000 C   0  0
   12.2268    7.3734    0.0000 C   0  0
   11.5042    6.9605    0.0000 C   0  0
   10.7815    7.3734    0.0000 C   0  0
   10.0588    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6134    6.9605    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1681    6.9605    0.0000 C   0  0
    6.4454    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2891   10.0292    0.0000 C   0  0
   18.5664    9.6152    0.0000 C   0  0
   17.8437   10.0292    0.0000 C   0  0
   17.1210    9.6152    0.0000 C   0  0
   16.3983   10.0292    0.0000 C   0  0
   15.6756    9.6152    0.0000 C   0  0
   14.9530   10.0292    0.0000 C   0  0
   14.2303    9.6152    0.0000 C   0  0
   13.5076    9.6152    0.0000 C   0  0
   12.7849   10.0292    0.0000 C   0  0
   12.0622    9.6152    0.0000 C   0  0
   11.3395    9.6152    0.0000 C   0  0
   10.6169   10.0292    0.0000 C   0  0
    9.8942    9.6152    0.0000 C   0  0
    9.1715    9.6152    0.0000 C   0  0
    8.4488   10.0292    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
    7.0034   10.0292    0.0000 C   0  0
    6.2808    9.6152    0.0000 C   0  0
    5.5581   10.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010768

> <Synonyms>
LMGL03010768

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010768

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23484

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4255    7.3734    0.0000 C   0  0
   18.7082    6.9605    0.0000 C   0  0  1  0  0  0
   17.9913    7.3734    0.0000 C   0  0
   17.2740    6.9605    0.0000 O   0  0
   16.5571    7.3734    0.0000 C   0  0
   16.5571    8.2021    0.0000 O   0  0
   18.2938    6.2434    0.0000 O   0  0
   17.5767    5.8290    0.0000 C   0  0
   17.5767    5.0000    0.0000 O   0  0
   16.8598    6.2434    0.0000 C   0  0
   15.8400    6.9605    0.0000 C   0  0
   19.4255    8.2014    0.0000 O   0  0
   20.0109    8.7870    0.0000 C   0  0
   20.0109    9.6151    0.0000 C   0  0
   20.7281    8.3729    0.0000 O   0  0
   16.1372    5.8290    0.0000 C   0  0
   15.4145    6.2434    0.0000 C   0  0
   14.6919    5.8290    0.0000 C   0  0
   13.9692    6.2434    0.0000 C   0  0
   13.2465    5.8290    0.0000 C   0  0
   12.5238    6.2434    0.0000 C   0  0
   11.8012    5.8290    0.0000 C   0  0
   11.0785    6.2434    0.0000 C   0  0
   10.3558    5.8290    0.0000 C   0  0
    9.6331    6.2434    0.0000 C   0  0
    8.9105    5.8290    0.0000 C   0  0
    8.1878    6.2434    0.0000 C   0  0
    7.4651    5.8290    0.0000 C   0  0
    6.7424    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
    5.2971    6.2434    0.0000 C   0  0
   15.1174    7.3734    0.0000 C   0  0
   14.3948    6.9605    0.0000 C   0  0
   13.6721    7.3734    0.0000 C   0  0
   12.9494    6.9605    0.0000 C   0  0
   12.2267    7.3734    0.0000 C   0  0
   11.5041    6.9605    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0587    7.3734    0.0000 C   0  0
    9.3360    6.9605    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9605    0.0000 C   0  0
    7.1680    7.3734    0.0000 C   0  0
    6.4453    6.9605    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9605    0.0000 C   0  0
   19.2889   10.0291    0.0000 C   0  0
   18.5662    9.6152    0.0000 C   0  0
   17.8435   10.0291    0.0000 C   0  0
   17.1208    9.6152    0.0000 C   0  0
   16.3982   10.0291    0.0000 C   0  0
   15.6755    9.6152    0.0000 C   0  0
   14.9528   10.0291    0.0000 C   0  0
   14.2301    9.6152    0.0000 C   0  0
   13.5075    9.6152    0.0000 C   0  0
   12.7848   10.0291    0.0000 C   0  0
   12.0621    9.6152    0.0000 C   0  0
   11.3395    9.6152    0.0000 C   0  0
   10.6168   10.0291    0.0000 C   0  0
    9.8941    9.6152    0.0000 C   0  0
    9.1714    9.6152    0.0000 C   0  0
    8.4488   10.0291    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
    7.0034   10.0291    0.0000 C   0  0
    6.2807    9.6152    0.0000 C   0  0
    5.5581   10.0291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010769

> <Synonyms>
LMGL03010769

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010769

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23485

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5171    7.3885    0.0000 C   0  0
   18.7953    6.9729    0.0000 C   0  0  1  0  0  0
   18.0738    7.3885    0.0000 C   0  0
   17.3520    6.9729    0.0000 O   0  0
   16.6305    7.3885    0.0000 C   0  0
   16.6305    8.2225    0.0000 O   0  0
   18.3782    6.2513    0.0000 O   0  0
   17.6566    5.8342    0.0000 C   0  0
   17.6566    5.0000    0.0000 O   0  0
   16.9351    6.2513    0.0000 C   0  0
   15.9089    6.9729    0.0000 C   0  0
   19.5171    8.2218    0.0000 O   0  0
   20.1063    8.8111    0.0000 C   0  0
   20.1063    9.6444    0.0000 C   0  0
   20.8280    8.3943    0.0000 O   0  0
   16.2080    5.8342    0.0000 C   0  0
   15.4807    6.2513    0.0000 C   0  0
   14.7534    5.8342    0.0000 C   0  0
   14.0262    6.2513    0.0000 C   0  0
   13.2989    5.8342    0.0000 C   0  0
   12.5716    6.2513    0.0000 C   0  0
   11.8444    5.8342    0.0000 C   0  0
   11.1171    5.8342    0.0000 C   0  0
   10.3898    6.2513    0.0000 C   0  0
    9.6626    5.8342    0.0000 C   0  0
    8.9353    5.8342    0.0000 C   0  0
    8.2080    6.2513    0.0000 C   0  0
    7.4808    5.8342    0.0000 C   0  0
    6.7535    6.2513    0.0000 C   0  0
    6.0263    5.8342    0.0000 C   0  0
   15.1817    7.3885    0.0000 C   0  0
   14.4544    6.9729    0.0000 C   0  0
   13.7272    7.3885    0.0000 C   0  0
   12.9999    6.9729    0.0000 C   0  0
   12.2726    7.3885    0.0000 C   0  0
   11.5454    6.9729    0.0000 C   0  0
   10.8181    7.3885    0.0000 C   0  0
   10.0909    7.3885    0.0000 C   0  0
    9.3636    6.9729    0.0000 C   0  0
    8.6363    7.3885    0.0000 C   0  0
    7.9091    7.3885    0.0000 C   0  0
    7.1818    6.9729    0.0000 C   0  0
    6.4545    7.3885    0.0000 C   0  0
    5.7273    6.9729    0.0000 C   0  0
    5.0000    7.3885    0.0000 C   0  0
   19.3796   10.0611    0.0000 C   0  0
   18.6524    9.6445    0.0000 C   0  0
   17.9251   10.0611    0.0000 C   0  0
   17.1978    9.6445    0.0000 C   0  0
   16.4706   10.0611    0.0000 C   0  0
   15.7433    9.6445    0.0000 C   0  0
   15.0161   10.0611    0.0000 C   0  0
   14.2888    9.6445    0.0000 C   0  0
   13.5615    9.6445    0.0000 C   0  0
   12.8343   10.0611    0.0000 C   0  0
   12.1070    9.6445    0.0000 C   0  0
   11.3797    9.6445    0.0000 C   0  0
   10.6525   10.0611    0.0000 C   0  0
    9.9252    9.6445    0.0000 C   0  0
    9.1979    9.6445    0.0000 C   0  0
    8.4707   10.0611    0.0000 C   0  0
    7.7434    9.6445    0.0000 C   0  0
    7.0161   10.0611    0.0000 C   0  0
    6.2889    9.6445    0.0000 C   0  0
    5.5616   10.0611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010770

> <Synonyms>
LMGL03010770

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010770

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23486

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1306    7.3737    0.0000 C   0  0
   18.4132    6.9608    0.0000 C   0  0  1  0  0  0
   17.6961    7.3737    0.0000 C   0  0
   16.9788    6.9608    0.0000 O   0  0
   16.2617    7.3737    0.0000 C   0  0
   16.2617    8.2026    0.0000 O   0  0
   17.9987    6.2436    0.0000 O   0  0
   17.2815    5.8291    0.0000 C   0  0
   17.2815    5.0000    0.0000 O   0  0
   16.5645    6.2436    0.0000 C   0  0
   15.5445    6.9608    0.0000 C   0  0
   19.1306    8.2019    0.0000 O   0  0
   19.7161    8.7876    0.0000 C   0  0
   19.7161    9.6158    0.0000 C   0  0
   20.4334    8.3734    0.0000 O   0  0
   15.8418    5.8291    0.0000 C   0  0
   15.1190    6.2436    0.0000 C   0  0
   14.3962    5.8291    0.0000 C   0  0
   13.6734    6.2436    0.0000 C   0  0
   12.9506    5.8291    0.0000 C   0  0
   12.2279    6.2436    0.0000 C   0  0
   11.5051    5.8291    0.0000 C   0  0
   10.7823    5.8291    0.0000 C   0  0
   10.0595    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    5.8291    0.0000 C   0  0
    7.8911    6.2436    0.0000 C   0  0
    7.1684    5.8291    0.0000 C   0  0
    6.4456    6.2436    0.0000 C   0  0
    5.7228    5.8291    0.0000 C   0  0
    5.0000    6.2436    0.0000 C   0  0
   14.8219    7.3737    0.0000 C   0  0
   14.0991    6.9608    0.0000 C   0  0
   13.3763    7.3737    0.0000 C   0  0
   12.6535    6.9608    0.0000 C   0  0
   11.9307    7.3737    0.0000 C   0  0
   11.2079    6.9608    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7624    6.9608    0.0000 C   0  0
    9.0396    7.3737    0.0000 C   0  0
    8.3168    6.9608    0.0000 C   0  0
    7.5940    7.3737    0.0000 C   0  0
    6.8712    6.9608    0.0000 C   0  0
    6.1484    7.3737    0.0000 C   0  0
    5.4256    6.9608    0.0000 C   0  0
   18.9939   10.0299    0.0000 C   0  0
   18.2712    9.6159    0.0000 C   0  0
   17.5484   10.0299    0.0000 C   0  0
   16.8256    9.6159    0.0000 C   0  0
   16.1028   10.0299    0.0000 C   0  0
   15.3800    9.6159    0.0000 C   0  0
   14.6572   10.0299    0.0000 C   0  0
   13.9344    9.6159    0.0000 C   0  0
   13.2116   10.0299    0.0000 C   0  0
   12.4889    9.6159    0.0000 C   0  0
   11.7661   10.0299    0.0000 C   0  0
   11.0433   10.0299    0.0000 C   0  0
   10.3205    9.6159    0.0000 C   0  0
    9.5977   10.0299    0.0000 C   0  0
    8.8749   10.0299    0.0000 C   0  0
    8.1521    9.6159    0.0000 C   0  0
    7.4294   10.0299    0.0000 C   0  0
    6.7066    9.6159    0.0000 C   0  0
    5.9838   10.0299    0.0000 C   0  0
    5.2610    9.6159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010771

> <Synonyms>
LMGL03010771

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010771

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23487

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1304    7.3737    0.0000 C   0  0
   18.4130    6.9607    0.0000 C   0  0  1  0  0  0
   17.6960    7.3737    0.0000 C   0  0
   16.9786    6.9607    0.0000 O   0  0
   16.2615    7.3737    0.0000 C   0  0
   16.2615    8.2026    0.0000 O   0  0
   17.9985    6.2436    0.0000 O   0  0
   17.2814    5.8291    0.0000 C   0  0
   17.2814    5.0000    0.0000 O   0  0
   16.5643    6.2436    0.0000 C   0  0
   15.5444    6.9607    0.0000 C   0  0
   19.1304    8.2019    0.0000 O   0  0
   19.7159    8.7875    0.0000 C   0  0
   19.7159    9.6157    0.0000 C   0  0
   20.4332    8.3734    0.0000 O   0  0
   15.8416    5.8291    0.0000 C   0  0
   15.1189    6.2436    0.0000 C   0  0
   14.3961    5.8291    0.0000 C   0  0
   13.6733    6.2436    0.0000 C   0  0
   12.9505    5.8291    0.0000 C   0  0
   12.2278    6.2436    0.0000 C   0  0
   11.5050    5.8291    0.0000 C   0  0
   10.7822    5.8291    0.0000 C   0  0
   10.0594    6.2436    0.0000 C   0  0
    9.3367    5.8291    0.0000 C   0  0
    8.6139    6.2436    0.0000 C   0  0
    7.8911    5.8291    0.0000 C   0  0
    7.1683    6.2436    0.0000 C   0  0
    6.4456    5.8291    0.0000 C   0  0
    5.7228    6.2436    0.0000 C   0  0
    5.0000    5.8291    0.0000 C   0  0
   14.8217    7.3737    0.0000 C   0  0
   14.0989    6.9607    0.0000 C   0  0
   13.3762    7.3737    0.0000 C   0  0
   12.6534    6.9607    0.0000 C   0  0
   11.9306    7.3737    0.0000 C   0  0
   11.2078    6.9607    0.0000 C   0  0
   10.4851    7.3737    0.0000 C   0  0
    9.7623    7.3737    0.0000 C   0  0
    9.0395    6.9607    0.0000 C   0  0
    8.3167    7.3737    0.0000 C   0  0
    7.5940    6.9607    0.0000 C   0  0
    6.8712    7.3737    0.0000 C   0  0
    6.1484    6.9607    0.0000 C   0  0
    5.4256    7.3737    0.0000 C   0  0
   18.9937   10.0298    0.0000 C   0  0
   18.2710    9.6158    0.0000 C   0  0
   17.5482   10.0298    0.0000 C   0  0
   16.8254    9.6158    0.0000 C   0  0
   16.1026   10.0298    0.0000 C   0  0
   15.3799    9.6158    0.0000 C   0  0
   14.6571   10.0298    0.0000 C   0  0
   13.9343    9.6158    0.0000 C   0  0
   13.2115   10.0298    0.0000 C   0  0
   12.4888    9.6158    0.0000 C   0  0
   11.7660   10.0298    0.0000 C   0  0
   11.0432   10.0298    0.0000 C   0  0
   10.3204    9.6158    0.0000 C   0  0
    9.5977   10.0298    0.0000 C   0  0
    8.8749   10.0298    0.0000 C   0  0
    8.1521    9.6158    0.0000 C   0  0
    7.4293   10.0298    0.0000 C   0  0
    6.7066    9.6158    0.0000 C   0  0
    5.9838   10.0298    0.0000 C   0  0
    5.2610    9.6158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010772

> <Synonyms>
LMGL03010772

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010772

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23488

> <Molecular_Formula>
C59H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3675    7.3638    0.0000 C   0  0
   18.6531    6.9526    0.0000 C   0  0  1  0  0  0
   17.9390    7.3638    0.0000 C   0  0
   17.2247    6.9526    0.0000 O   0  0
   16.5106    7.3638    0.0000 C   0  0
   16.5106    8.1893    0.0000 O   0  0
   18.2403    6.2384    0.0000 O   0  0
   17.5262    5.8256    0.0000 C   0  0
   17.5262    5.0000    0.0000 O   0  0
   16.8121    6.2384    0.0000 C   0  0
   15.7964    6.9526    0.0000 C   0  0
   19.3675    8.1886    0.0000 O   0  0
   19.9506    8.7718    0.0000 C   0  0
   19.9506    9.5965    0.0000 C   0  0
   20.6649    8.3593    0.0000 O   0  0
   16.0924    5.8256    0.0000 C   0  0
   15.3727    6.2384    0.0000 C   0  0
   14.6529    5.8256    0.0000 C   0  0
   13.9331    6.2384    0.0000 C   0  0
   13.2134    5.8256    0.0000 C   0  0
   12.4936    6.2384    0.0000 C   0  0
   11.7738    5.8256    0.0000 C   0  0
   11.0540    6.2384    0.0000 C   0  0
   10.3343    5.8256    0.0000 C   0  0
    9.6145    6.2384    0.0000 C   0  0
    8.8947    5.8256    0.0000 C   0  0
    8.1750    6.2384    0.0000 C   0  0
    7.4552    5.8256    0.0000 C   0  0
    6.7354    6.2384    0.0000 C   0  0
    6.0157    5.8256    0.0000 C   0  0
    5.2959    6.2384    0.0000 C   0  0
   15.0768    7.3638    0.0000 C   0  0
   14.3570    6.9526    0.0000 C   0  0
   13.6372    7.3638    0.0000 C   0  0
   12.9174    6.9526    0.0000 C   0  0
   12.1977    7.3638    0.0000 C   0  0
   11.4779    6.9526    0.0000 C   0  0
   10.7581    7.3638    0.0000 C   0  0
   10.0384    6.9526    0.0000 C   0  0
    9.3186    7.3638    0.0000 C   0  0
    8.5988    6.9526    0.0000 C   0  0
    7.8791    7.3638    0.0000 C   0  0
    7.1593    6.9526    0.0000 C   0  0
    6.4395    7.3638    0.0000 C   0  0
    5.7198    6.9526    0.0000 C   0  0
    5.0000    7.3638    0.0000 C   0  0
   19.2314   10.0089    0.0000 C   0  0
   18.5116    9.5966    0.0000 C   0  0
   17.7919   10.0089    0.0000 C   0  0
   17.0721    9.5966    0.0000 C   0  0
   16.3523   10.0089    0.0000 C   0  0
   15.6326    9.5966    0.0000 C   0  0
   14.9128   10.0089    0.0000 C   0  0
   14.1930    9.5966    0.0000 C   0  0
   13.4733   10.0089    0.0000 C   0  0
   12.7535    9.5966    0.0000 C   0  0
   12.0337   10.0089    0.0000 C   0  0
   11.3140   10.0089    0.0000 C   0  0
   10.5942    9.5966    0.0000 C   0  0
    9.8744   10.0089    0.0000 C   0  0
    9.1547   10.0089    0.0000 C   0  0
    8.4349    9.5966    0.0000 C   0  0
    7.7151   10.0089    0.0000 C   0  0
    6.9954    9.5966    0.0000 C   0  0
    6.2756   10.0089    0.0000 C   0  0
    5.5558    9.5966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010773

> <Synonyms>
LMGL03010773

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010773

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23489

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4575    7.3786    0.0000 C   0  0
   18.7386    6.9648    0.0000 C   0  0  1  0  0  0
   18.0201    7.3786    0.0000 C   0  0
   17.3012    6.9648    0.0000 O   0  0
   16.5827    7.3786    0.0000 C   0  0
   16.5827    8.2093    0.0000 O   0  0
   18.3233    6.2462    0.0000 O   0  0
   17.6046    5.8308    0.0000 C   0  0
   17.6046    5.0000    0.0000 O   0  0
   16.8861    6.2462    0.0000 C   0  0
   15.8641    6.9648    0.0000 C   0  0
   19.4575    8.2085    0.0000 O   0  0
   20.0442    8.7954    0.0000 C   0  0
   20.0442    9.6253    0.0000 C   0  0
   20.7630    8.3804    0.0000 O   0  0
   16.1619    5.8308    0.0000 C   0  0
   15.4376    6.2462    0.0000 C   0  0
   14.7134    5.8308    0.0000 C   0  0
   13.9891    6.2462    0.0000 C   0  0
   13.2648    5.8308    0.0000 C   0  0
   12.5405    6.2462    0.0000 C   0  0
   11.8163    5.8308    0.0000 C   0  0
   11.0920    5.8308    0.0000 C   0  0
   10.3677    6.2462    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9191    5.8308    0.0000 C   0  0
    8.1949    6.2462    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    6.2462    0.0000 C   0  0
    6.0220    5.8308    0.0000 C   0  0
   15.1399    7.3786    0.0000 C   0  0
   14.4156    6.9648    0.0000 C   0  0
   13.6913    7.3786    0.0000 C   0  0
   12.9670    6.9648    0.0000 C   0  0
   12.2428    7.3786    0.0000 C   0  0
   11.5185    6.9648    0.0000 C   0  0
   10.7942    7.3786    0.0000 C   0  0
   10.0699    7.3786    0.0000 C   0  0
    9.3457    6.9648    0.0000 C   0  0
    8.6214    7.3786    0.0000 C   0  0
    7.8971    6.9648    0.0000 C   0  0
    7.1728    7.3786    0.0000 C   0  0
    6.4486    6.9648    0.0000 C   0  0
    5.7243    7.3786    0.0000 C   0  0
    5.0000    6.9648    0.0000 C   0  0
   19.3206   10.0403    0.0000 C   0  0
   18.5963    9.6254    0.0000 C   0  0
   17.8720   10.0403    0.0000 C   0  0
   17.1477    9.6254    0.0000 C   0  0
   16.4235   10.0403    0.0000 C   0  0
   15.6992    9.6254    0.0000 C   0  0
   14.9749   10.0403    0.0000 C   0  0
   14.2506    9.6254    0.0000 C   0  0
   13.5264   10.0403    0.0000 C   0  0
   12.8021    9.6254    0.0000 C   0  0
   12.0778   10.0403    0.0000 C   0  0
   11.3535   10.0403    0.0000 C   0  0
   10.6292    9.6254    0.0000 C   0  0
    9.9050   10.0403    0.0000 C   0  0
    9.1807   10.0403    0.0000 C   0  0
    8.4564    9.6254    0.0000 C   0  0
    7.7321   10.0403    0.0000 C   0  0
    7.0079    9.6254    0.0000 C   0  0
    6.2836   10.0403    0.0000 C   0  0
    5.5593    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010774

> <Synonyms>
LMGL03010774

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010774

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23490

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1596    7.3786    0.0000 C   0  0
   18.4407    6.9648    0.0000 C   0  0  1  0  0  0
   17.7222    7.3786    0.0000 C   0  0
   17.0034    6.9648    0.0000 O   0  0
   16.2848    7.3786    0.0000 C   0  0
   16.2848    8.2092    0.0000 O   0  0
   18.0254    6.2461    0.0000 O   0  0
   17.3068    5.8308    0.0000 C   0  0
   17.3068    5.0000    0.0000 O   0  0
   16.5882    6.2461    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   19.1596    8.2085    0.0000 O   0  0
   19.7463    8.7954    0.0000 C   0  0
   19.7463    9.6253    0.0000 C   0  0
   20.4651    8.3803    0.0000 O   0  0
   15.8641    5.8308    0.0000 C   0  0
   15.1398    6.2461    0.0000 C   0  0
   14.4155    5.8308    0.0000 C   0  0
   13.6912    6.2461    0.0000 C   0  0
   12.9670    5.8308    0.0000 C   0  0
   12.2427    6.2461    0.0000 C   0  0
   11.5184    5.8308    0.0000 C   0  0
   10.7942    5.8308    0.0000 C   0  0
   10.0699    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6214    6.2461    0.0000 C   0  0
    7.8971    5.8308    0.0000 C   0  0
    7.1728    6.2461    0.0000 C   0  0
    6.4485    5.8308    0.0000 C   0  0
    5.7243    6.2461    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   14.8420    7.3786    0.0000 C   0  0
   14.1178    6.9648    0.0000 C   0  0
   13.3935    7.3786    0.0000 C   0  0
   12.6692    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2207    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    6.9648    0.0000 C   0  0
    9.0479    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8751    6.9648    0.0000 C   0  0
    6.1508    7.3786    0.0000 C   0  0
    5.4265    6.9648    0.0000 C   0  0
   19.0227   10.0402    0.0000 C   0  0
   18.2984    9.6254    0.0000 C   0  0
   17.5741   10.0402    0.0000 C   0  0
   16.8499    9.6254    0.0000 C   0  0
   16.1256   10.0402    0.0000 C   0  0
   15.4013   10.0402    0.0000 C   0  0
   14.6771    9.6254    0.0000 C   0  0
   13.9528   10.0402    0.0000 C   0  0
   13.2285   10.0402    0.0000 C   0  0
   12.5042    9.6254    0.0000 C   0  0
   11.7800   10.0402    0.0000 C   0  0
   11.0557   10.0402    0.0000 C   0  0
   10.3314    9.6254    0.0000 C   0  0
    9.6072   10.0402    0.0000 C   0  0
    8.8829   10.0402    0.0000 C   0  0
    8.1586    9.6254    0.0000 C   0  0
    7.4344   10.0402    0.0000 C   0  0
    6.7101    9.6254    0.0000 C   0  0
    5.9858   10.0402    0.0000 C   0  0
    5.2615    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010775

> <Synonyms>
LMGL03010775

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010775

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23491

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1594    7.3786    0.0000 C   0  0
   18.4406    6.9648    0.0000 C   0  0  1  0  0  0
   17.7220    7.3786    0.0000 C   0  0
   17.0032    6.9648    0.0000 O   0  0
   16.2847    7.3786    0.0000 C   0  0
   16.2847    8.2092    0.0000 O   0  0
   18.0252    6.2461    0.0000 O   0  0
   17.3066    5.8308    0.0000 C   0  0
   17.3066    5.0000    0.0000 O   0  0
   16.5881    6.2461    0.0000 C   0  0
   15.5661    6.9648    0.0000 C   0  0
   19.1594    8.2085    0.0000 O   0  0
   19.7461    8.7953    0.0000 C   0  0
   19.7461    9.6252    0.0000 C   0  0
   20.4649    8.3803    0.0000 O   0  0
   15.8639    5.8308    0.0000 C   0  0
   15.1396    6.2461    0.0000 C   0  0
   14.4154    5.8308    0.0000 C   0  0
   13.6911    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2426    6.2461    0.0000 C   0  0
   11.5183    5.8308    0.0000 C   0  0
   10.7941    6.2461    0.0000 C   0  0
   10.0698    5.8308    0.0000 C   0  0
    9.3456    6.2461    0.0000 C   0  0
    8.6213    5.8308    0.0000 C   0  0
    7.8970    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2461    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2461    0.0000 C   0  0
   14.8419    7.3786    0.0000 C   0  0
   14.1176    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6691    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    6.9648    0.0000 C   0  0
   10.4963    7.3786    0.0000 C   0  0
    9.7721    7.3786    0.0000 C   0  0
    9.0478    6.9648    0.0000 C   0  0
    8.3236    7.3786    0.0000 C   0  0
    7.5993    6.9648    0.0000 C   0  0
    6.8750    7.3786    0.0000 C   0  0
    6.1508    6.9648    0.0000 C   0  0
    5.4265    7.3786    0.0000 C   0  0
   19.0225   10.0401    0.0000 C   0  0
   18.2982    9.6253    0.0000 C   0  0
   17.5740   10.0401    0.0000 C   0  0
   16.8497    9.6253    0.0000 C   0  0
   16.1254   10.0401    0.0000 C   0  0
   15.4012   10.0401    0.0000 C   0  0
   14.6769    9.6253    0.0000 C   0  0
   13.9527   10.0401    0.0000 C   0  0
   13.2284   10.0401    0.0000 C   0  0
   12.5041    9.6253    0.0000 C   0  0
   11.7799   10.0401    0.0000 C   0  0
   11.0556   10.0401    0.0000 C   0  0
   10.3314    9.6253    0.0000 C   0  0
    9.6071   10.0401    0.0000 C   0  0
    8.8828   10.0401    0.0000 C   0  0
    8.1586    9.6253    0.0000 C   0  0
    7.4343   10.0401    0.0000 C   0  0
    6.7101    9.6253    0.0000 C   0  0
    5.9858   10.0401    0.0000 C   0  0
    5.2615    9.6253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010776

> <Synonyms>
LMGL03010776

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010776

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23492

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4874    7.3836    0.0000 C   0  0
   18.7671    6.9689    0.0000 C   0  0  1  0  0  0
   18.0471    7.3836    0.0000 C   0  0
   17.3267    6.9689    0.0000 O   0  0
   16.6067    7.3836    0.0000 C   0  0
   16.6067    8.2159    0.0000 O   0  0
   18.3509    6.2487    0.0000 O   0  0
   17.6308    5.8325    0.0000 C   0  0
   17.6308    5.0000    0.0000 O   0  0
   16.9107    6.2487    0.0000 C   0  0
   15.8866    6.9689    0.0000 C   0  0
   19.4874    8.2152    0.0000 O   0  0
   20.0754    8.8033    0.0000 C   0  0
   20.0754    9.6349    0.0000 C   0  0
   20.7957    8.3874    0.0000 O   0  0
   16.1850    5.8325    0.0000 C   0  0
   15.4593    6.2487    0.0000 C   0  0
   14.7335    5.8325    0.0000 C   0  0
   14.0077    6.2487    0.0000 C   0  0
   13.2819    5.8325    0.0000 C   0  0
   12.5562    6.2487    0.0000 C   0  0
   11.8304    5.8325    0.0000 C   0  0
   11.1046    5.8325    0.0000 C   0  0
   10.3788    6.2487    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9273    5.8325    0.0000 C   0  0
    8.2015    6.2487    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0242    5.8325    0.0000 C   0  0
   15.1609    7.3836    0.0000 C   0  0
   14.4351    6.9689    0.0000 C   0  0
   13.7093    7.3836    0.0000 C   0  0
   12.9836    6.9689    0.0000 C   0  0
   12.2578    7.3836    0.0000 C   0  0
   11.5320    6.9689    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    6.9689    0.0000 C   0  0
    9.3547    7.3836    0.0000 C   0  0
    8.6289    6.9689    0.0000 C   0  0
    7.9031    7.3836    0.0000 C   0  0
    7.1773    6.9689    0.0000 C   0  0
    6.4516    7.3836    0.0000 C   0  0
    5.7258    6.9689    0.0000 C   0  0
    5.0000    7.3836    0.0000 C   0  0
   19.3502   10.0507    0.0000 C   0  0
   18.6245    9.6350    0.0000 C   0  0
   17.8987   10.0507    0.0000 C   0  0
   17.1729    9.6350    0.0000 C   0  0
   16.4471   10.0507    0.0000 C   0  0
   15.7214   10.0507    0.0000 C   0  0
   14.9956    9.6350    0.0000 C   0  0
   14.2698   10.0507    0.0000 C   0  0
   13.5440   10.0507    0.0000 C   0  0
   12.8182    9.6350    0.0000 C   0  0
   12.0925   10.0507    0.0000 C   0  0
   11.3667   10.0507    0.0000 C   0  0
   10.6409    9.6350    0.0000 C   0  0
    9.9151   10.0507    0.0000 C   0  0
    9.1894   10.0507    0.0000 C   0  0
    8.4636    9.6350    0.0000 C   0  0
    7.7378   10.0507    0.0000 C   0  0
    7.0120    9.6350    0.0000 C   0  0
    6.2862   10.0507    0.0000 C   0  0
    5.5605    9.6350    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010777

> <Synonyms>
LMGL03010777

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010777

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23493

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4872    7.3835    0.0000 C   0  0
   18.7669    6.9688    0.0000 C   0  0  1  0  0  0
   18.0469    7.3835    0.0000 C   0  0
   17.3266    6.9688    0.0000 O   0  0
   16.6065    7.3835    0.0000 C   0  0
   16.6065    8.2159    0.0000 O   0  0
   18.3507    6.2487    0.0000 O   0  0
   17.6306    5.8325    0.0000 C   0  0
   17.6306    5.0000    0.0000 O   0  0
   16.9106    6.2487    0.0000 C   0  0
   15.8864    6.9688    0.0000 C   0  0
   19.4872    8.2152    0.0000 O   0  0
   20.0752    8.8032    0.0000 C   0  0
   20.0752    9.6348    0.0000 C   0  0
   20.7954    8.3873    0.0000 O   0  0
   16.1849    5.8325    0.0000 C   0  0
   15.4591    6.2487    0.0000 C   0  0
   14.7334    5.8325    0.0000 C   0  0
   14.0076    6.2487    0.0000 C   0  0
   13.2818    5.8325    0.0000 C   0  0
   12.5561    6.2487    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1045    5.8325    0.0000 C   0  0
   10.3787    6.2487    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    6.2487    0.0000 C   0  0
    8.2014    5.8325    0.0000 C   0  0
    7.4757    6.2487    0.0000 C   0  0
    6.7499    5.8325    0.0000 C   0  0
    6.0241    6.2487    0.0000 C   0  0
   15.1608    7.3835    0.0000 C   0  0
   14.4350    6.9688    0.0000 C   0  0
   13.7092    7.3835    0.0000 C   0  0
   12.9834    6.9688    0.0000 C   0  0
   12.2577    7.3835    0.0000 C   0  0
   11.5319    6.9688    0.0000 C   0  0
   10.8061    7.3835    0.0000 C   0  0
   10.0804    7.3835    0.0000 C   0  0
    9.3546    6.9688    0.0000 C   0  0
    8.6288    7.3835    0.0000 C   0  0
    7.9031    6.9688    0.0000 C   0  0
    7.1773    7.3835    0.0000 C   0  0
    6.4515    6.9688    0.0000 C   0  0
    5.7258    7.3835    0.0000 C   0  0
    5.0000    6.9688    0.0000 C   0  0
   19.3500   10.0506    0.0000 C   0  0
   18.6243    9.6349    0.0000 C   0  0
   17.8985   10.0506    0.0000 C   0  0
   17.1727    9.6349    0.0000 C   0  0
   16.4470   10.0506    0.0000 C   0  0
   15.7212   10.0506    0.0000 C   0  0
   14.9954    9.6349    0.0000 C   0  0
   14.2697   10.0506    0.0000 C   0  0
   13.5439   10.0506    0.0000 C   0  0
   12.8181    9.6349    0.0000 C   0  0
   12.0924   10.0506    0.0000 C   0  0
   11.3666   10.0506    0.0000 C   0  0
   10.6408    9.6349    0.0000 C   0  0
    9.9151   10.0506    0.0000 C   0  0
    9.1893   10.0506    0.0000 C   0  0
    8.4635    9.6349    0.0000 C   0  0
    7.7378   10.0506    0.0000 C   0  0
    7.0120    9.6349    0.0000 C   0  0
    6.2862   10.0506    0.0000 C   0  0
    5.5605    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010778

> <Synonyms>
LMGL03010778

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010778

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23494

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1595    7.3786    0.0000 C   0  0
   18.4407    6.9648    0.0000 C   0  0  1  0  0  0
   17.7222    7.3786    0.0000 C   0  0
   17.0033    6.9648    0.0000 O   0  0
   16.2848    7.3786    0.0000 C   0  0
   16.2848    8.2092    0.0000 O   0  0
   18.0253    6.2461    0.0000 O   0  0
   17.3067    5.8308    0.0000 C   0  0
   17.3067    5.0000    0.0000 O   0  0
   16.5882    6.2461    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   19.1595    8.2085    0.0000 O   0  0
   19.7463    8.7954    0.0000 C   0  0
   19.7463    9.6252    0.0000 C   0  0
   20.4650    8.3803    0.0000 O   0  0
   15.8640    5.8308    0.0000 C   0  0
   15.1397    6.2461    0.0000 C   0  0
   14.4155    5.8308    0.0000 C   0  0
   13.6912    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2427    6.2461    0.0000 C   0  0
   11.5184    5.8308    0.0000 C   0  0
   10.7941    6.2461    0.0000 C   0  0
   10.0699    5.8308    0.0000 C   0  0
    9.3456    6.2461    0.0000 C   0  0
    8.6213    5.8308    0.0000 C   0  0
    7.8971    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2461    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2461    0.0000 C   0  0
   14.8420    7.3786    0.0000 C   0  0
   14.1177    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6692    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    6.9648    0.0000 C   0  0
    9.0478    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8750    6.9648    0.0000 C   0  0
    6.1508    7.3786    0.0000 C   0  0
    5.4265    6.9648    0.0000 C   0  0
   19.0226   10.0402    0.0000 C   0  0
   18.2983    9.6254    0.0000 C   0  0
   17.5741   10.0402    0.0000 C   0  0
   16.8498    9.6254    0.0000 C   0  0
   16.1255   10.0402    0.0000 C   0  0
   15.4013   10.0402    0.0000 C   0  0
   14.6770    9.6254    0.0000 C   0  0
   13.9527   10.0402    0.0000 C   0  0
   13.2285   10.0402    0.0000 C   0  0
   12.5042    9.6254    0.0000 C   0  0
   11.7799   10.0402    0.0000 C   0  0
   11.0557   10.0402    0.0000 C   0  0
   10.3314    9.6254    0.0000 C   0  0
    9.6071   10.0402    0.0000 C   0  0
    8.8829   10.0402    0.0000 C   0  0
    8.1586    9.6254    0.0000 C   0  0
    7.4343   10.0402    0.0000 C   0  0
    6.7101   10.0402    0.0000 C   0  0
    5.9858    9.6254    0.0000 C   0  0
    5.2615   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010779

> <Synonyms>
LMGL03010779

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010779

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23495

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9883    7.3941    0.0000 C   0  0
   18.2648    6.9776    0.0000 C   0  0  1  0  0  0
   17.5416    7.3941    0.0000 C   0  0
   16.8181    6.9776    0.0000 O   0  0
   16.0949    7.3941    0.0000 C   0  0
   16.0949    8.2301    0.0000 O   0  0
   17.8468    6.2542    0.0000 O   0  0
   17.1235    5.8362    0.0000 C   0  0
   17.1235    5.0000    0.0000 O   0  0
   16.4003    6.2542    0.0000 C   0  0
   15.3716    6.9776    0.0000 C   0  0
   18.9883    8.2294    0.0000 O   0  0
   19.5789    8.8200    0.0000 C   0  0
   19.5789    9.6553    0.0000 C   0  0
   20.3023    8.4023    0.0000 O   0  0
   15.6714    5.8362    0.0000 C   0  0
   14.9424    6.2542    0.0000 C   0  0
   14.2134    5.8362    0.0000 C   0  0
   13.4845    6.2542    0.0000 C   0  0
   12.7555    5.8362    0.0000 C   0  0
   12.0265    6.2542    0.0000 C   0  0
   11.2975    5.8362    0.0000 C   0  0
   10.5686    5.8362    0.0000 C   0  0
    9.8396    6.2542    0.0000 C   0  0
    9.1106    5.8362    0.0000 C   0  0
    8.3816    5.8362    0.0000 C   0  0
    7.6527    6.2542    0.0000 C   0  0
    6.9237    5.8362    0.0000 C   0  0
    6.1947    6.2542    0.0000 C   0  0
    5.4657    5.8362    0.0000 C   0  0
   14.6427    7.3941    0.0000 C   0  0
   13.9138    6.9776    0.0000 C   0  0
   13.1848    7.3941    0.0000 C   0  0
   12.4558    6.9776    0.0000 C   0  0
   11.7268    7.3941    0.0000 C   0  0
   10.9979    6.9776    0.0000 C   0  0
   10.2689    7.3941    0.0000 C   0  0
    9.5399    7.3941    0.0000 C   0  0
    8.8109    6.9776    0.0000 C   0  0
    8.0819    7.3941    0.0000 C   0  0
    7.3530    6.9776    0.0000 C   0  0
    6.6240    7.3941    0.0000 C   0  0
    5.8950    6.9776    0.0000 C   0  0
    5.1660    7.3941    0.0000 C   0  0
   18.8505   10.0730    0.0000 C   0  0
   18.1216    9.6554    0.0000 C   0  0
   17.3926   10.0730    0.0000 C   0  0
   16.6636    9.6554    0.0000 C   0  0
   15.9346   10.0730    0.0000 C   0  0
   15.2057   10.0730    0.0000 C   0  0
   14.4767    9.6554    0.0000 C   0  0
   13.7477   10.0730    0.0000 C   0  0
   13.0187   10.0730    0.0000 C   0  0
   12.2898    9.6554    0.0000 C   0  0
   11.5608   10.0730    0.0000 C   0  0
   10.8318   10.0730    0.0000 C   0  0
   10.1028    9.6554    0.0000 C   0  0
    9.3739   10.0730    0.0000 C   0  0
    8.6449   10.0730    0.0000 C   0  0
    7.9159    9.6554    0.0000 C   0  0
    7.1869   10.0730    0.0000 C   0  0
    6.4580   10.0730    0.0000 C   0  0
    5.7290    9.6554    0.0000 C   0  0
    5.0000   10.0730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010780

> <Synonyms>
LMGL03010780

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010780

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23496

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4874    7.3836    0.0000 C   0  0
   18.7670    6.9689    0.0000 C   0  0  1  0  0  0
   18.0470    7.3836    0.0000 C   0  0
   17.3267    6.9689    0.0000 O   0  0
   16.6066    7.3836    0.0000 C   0  0
   16.6066    8.2159    0.0000 O   0  0
   18.3508    6.2487    0.0000 O   0  0
   17.6307    5.8325    0.0000 C   0  0
   17.6307    5.0000    0.0000 O   0  0
   16.9107    6.2487    0.0000 C   0  0
   15.8865    6.9689    0.0000 C   0  0
   19.4874    8.2152    0.0000 O   0  0
   20.0753    8.8033    0.0000 C   0  0
   20.0753    9.6349    0.0000 C   0  0
   20.7956    8.3874    0.0000 O   0  0
   16.1850    5.8325    0.0000 C   0  0
   15.4592    6.2487    0.0000 C   0  0
   14.7334    5.8325    0.0000 C   0  0
   14.0077    6.2487    0.0000 C   0  0
   13.2819    5.8325    0.0000 C   0  0
   12.5561    6.2487    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1046    5.8325    0.0000 C   0  0
   10.3788    6.2487    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    6.2487    0.0000 C   0  0
    8.2015    5.8325    0.0000 C   0  0
    7.4757    6.2487    0.0000 C   0  0
    6.7499    5.8325    0.0000 C   0  0
    6.0241    6.2487    0.0000 C   0  0
   15.1608    7.3836    0.0000 C   0  0
   14.4351    6.9689    0.0000 C   0  0
   13.7093    7.3836    0.0000 C   0  0
   12.9835    6.9689    0.0000 C   0  0
   12.2577    7.3836    0.0000 C   0  0
   11.5320    6.9689    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    6.9689    0.0000 C   0  0
    9.3546    7.3836    0.0000 C   0  0
    8.6289    6.9689    0.0000 C   0  0
    7.9031    7.3836    0.0000 C   0  0
    7.1773    6.9689    0.0000 C   0  0
    6.4516    7.3836    0.0000 C   0  0
    5.7258    6.9689    0.0000 C   0  0
    5.0000    7.3836    0.0000 C   0  0
   19.3502   10.0507    0.0000 C   0  0
   18.6244    9.6350    0.0000 C   0  0
   17.8986   10.0507    0.0000 C   0  0
   17.1729    9.6350    0.0000 C   0  0
   16.4471   10.0507    0.0000 C   0  0
   15.7213   10.0507    0.0000 C   0  0
   14.9955    9.6350    0.0000 C   0  0
   14.2698   10.0507    0.0000 C   0  0
   13.5440   10.0507    0.0000 C   0  0
   12.8182    9.6350    0.0000 C   0  0
   12.0924   10.0507    0.0000 C   0  0
   11.3667   10.0507    0.0000 C   0  0
   10.6409    9.6350    0.0000 C   0  0
    9.9151   10.0507    0.0000 C   0  0
    9.1893   10.0507    0.0000 C   0  0
    8.4636    9.6350    0.0000 C   0  0
    7.7378   10.0507    0.0000 C   0  0
    7.0120   10.0507    0.0000 C   0  0
    6.2862    9.6350    0.0000 C   0  0
    5.5605   10.0507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010781

> <Synonyms>
LMGL03010781

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010781

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23497

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9885    7.3941    0.0000 C   0  0
   18.2650    6.9776    0.0000 C   0  0  1  0  0  0
   17.5417    7.3941    0.0000 C   0  0
   16.8182    6.9776    0.0000 O   0  0
   16.0950    7.3941    0.0000 C   0  0
   16.0950    8.2301    0.0000 O   0  0
   17.8469    6.2543    0.0000 O   0  0
   17.1236    5.8362    0.0000 C   0  0
   17.1236    5.0000    0.0000 O   0  0
   16.4004    6.2543    0.0000 C   0  0
   15.3717    6.9776    0.0000 C   0  0
   18.9885    8.2294    0.0000 O   0  0
   19.5791    8.8201    0.0000 C   0  0
   19.5791    9.6554    0.0000 C   0  0
   20.3025    8.4023    0.0000 O   0  0
   15.6715    5.8362    0.0000 C   0  0
   14.9425    6.2543    0.0000 C   0  0
   14.2135    5.8362    0.0000 C   0  0
   13.4846    6.2543    0.0000 C   0  0
   12.7556    5.8362    0.0000 C   0  0
   12.0266    6.2543    0.0000 C   0  0
   11.2976    5.8362    0.0000 C   0  0
   10.5686    5.8362    0.0000 C   0  0
    9.8396    6.2543    0.0000 C   0  0
    9.1107    5.8362    0.0000 C   0  0
    8.3817    5.8362    0.0000 C   0  0
    7.6527    6.2543    0.0000 C   0  0
    6.9237    5.8362    0.0000 C   0  0
    6.1947    6.2543    0.0000 C   0  0
    5.4657    5.8362    0.0000 C   0  0
   14.6428    7.3941    0.0000 C   0  0
   13.9138    6.9776    0.0000 C   0  0
   13.1849    7.3941    0.0000 C   0  0
   12.4559    6.9776    0.0000 C   0  0
   11.7269    7.3941    0.0000 C   0  0
   10.9979    6.9776    0.0000 C   0  0
   10.2689    7.3941    0.0000 C   0  0
    9.5399    6.9776    0.0000 C   0  0
    8.8110    7.3941    0.0000 C   0  0
    8.0820    6.9776    0.0000 C   0  0
    7.3530    7.3941    0.0000 C   0  0
    6.6240    6.9776    0.0000 C   0  0
    5.8950    7.3941    0.0000 C   0  0
    5.1660    6.9776    0.0000 C   0  0
   18.8507   10.0730    0.0000 C   0  0
   18.1217    9.6555    0.0000 C   0  0
   17.3927    9.6555    0.0000 C   0  0
   16.6637   10.0730    0.0000 C   0  0
   15.9347    9.6555    0.0000 C   0  0
   15.2058    9.6555    0.0000 C   0  0
   14.4768   10.0730    0.0000 C   0  0
   13.7478    9.6555    0.0000 C   0  0
   13.0188    9.6555    0.0000 C   0  0
   12.2898   10.0730    0.0000 C   0  0
   11.5608    9.6555    0.0000 C   0  0
   10.8319    9.6555    0.0000 C   0  0
   10.1029   10.0730    0.0000 C   0  0
    9.3739    9.6555    0.0000 C   0  0
    8.6449    9.6555    0.0000 C   0  0
    7.9159   10.0730    0.0000 C   0  0
    7.1869    9.6555    0.0000 C   0  0
    6.4580    9.6555    0.0000 C   0  0
    5.7290   10.0730    0.0000 C   0  0
    5.0000    9.6555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010782

> <Synonyms>
LMGL03010782

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010782

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23498

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   18.9883    7.3941    0.0000 C   0  0
   18.2648    6.9775    0.0000 C   0  0  1  0  0  0
   17.5416    7.3941    0.0000 C   0  0
   16.8181    6.9775    0.0000 O   0  0
   16.0949    7.3941    0.0000 C   0  0
   16.0949    8.2301    0.0000 O   0  0
   17.8467    6.2542    0.0000 O   0  0
   17.1234    5.8362    0.0000 C   0  0
   17.1234    5.0000    0.0000 O   0  0
   16.4002    6.2542    0.0000 C   0  0
   15.3716    6.9775    0.0000 C   0  0
   18.9883    8.2293    0.0000 O   0  0
   19.5788    8.8200    0.0000 C   0  0
   19.5788    9.6553    0.0000 C   0  0
   20.3023    8.4023    0.0000 O   0  0
   15.6714    5.8362    0.0000 C   0  0
   14.9424    6.2542    0.0000 C   0  0
   14.2134    5.8362    0.0000 C   0  0
   13.4844    6.2542    0.0000 C   0  0
   12.7555    5.8362    0.0000 C   0  0
   12.0265    6.2542    0.0000 C   0  0
   11.2975    5.8362    0.0000 C   0  0
   10.5685    5.8362    0.0000 C   0  0
    9.8396    6.2542    0.0000 C   0  0
    9.1106    5.8362    0.0000 C   0  0
    8.3816    6.2542    0.0000 C   0  0
    7.6527    5.8362    0.0000 C   0  0
    6.9237    6.2542    0.0000 C   0  0
    6.1947    5.8362    0.0000 C   0  0
    5.4657    6.2542    0.0000 C   0  0
   14.6427    7.3941    0.0000 C   0  0
   13.9137    6.9775    0.0000 C   0  0
   13.1847    7.3941    0.0000 C   0  0
   12.4558    6.9775    0.0000 C   0  0
   11.7268    7.3941    0.0000 C   0  0
   10.9978    6.9775    0.0000 C   0  0
   10.2689    7.3941    0.0000 C   0  0
    9.5399    7.3941    0.0000 C   0  0
    8.8109    6.9775    0.0000 C   0  0
    8.0819    7.3941    0.0000 C   0  0
    7.3530    6.9775    0.0000 C   0  0
    6.6240    7.3941    0.0000 C   0  0
    5.8950    6.9775    0.0000 C   0  0
    5.1660    7.3941    0.0000 C   0  0
   18.8505   10.0729    0.0000 C   0  0
   18.1215    9.6554    0.0000 C   0  0
   17.3925    9.6554    0.0000 C   0  0
   16.6636   10.0729    0.0000 C   0  0
   15.9346    9.6554    0.0000 C   0  0
   15.2056    9.6554    0.0000 C   0  0
   14.4766   10.0729    0.0000 C   0  0
   13.7477    9.6554    0.0000 C   0  0
   13.0187    9.6554    0.0000 C   0  0
   12.2897   10.0729    0.0000 C   0  0
   11.5608    9.6554    0.0000 C   0  0
   10.8318    9.6554    0.0000 C   0  0
   10.1028   10.0729    0.0000 C   0  0
    9.3738    9.6554    0.0000 C   0  0
    8.6449    9.6554    0.0000 C   0  0
    7.9159   10.0729    0.0000 C   0  0
    7.1869    9.6554    0.0000 C   0  0
    6.4579    9.6554    0.0000 C   0  0
    5.7290   10.0729    0.0000 C   0  0
    5.0000    9.6554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010783

> <Synonyms>
LMGL03010783

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010783

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23499

> <Molecular_Formula>
C58H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4873    7.3836    0.0000 C   0  0
   18.7670    6.9689    0.0000 C   0  0  1  0  0  0
   18.0469    7.3836    0.0000 C   0  0
   17.3266    6.9689    0.0000 O   0  0
   16.6066    7.3836    0.0000 C   0  0
   16.6066    8.2159    0.0000 O   0  0
   18.3508    6.2487    0.0000 O   0  0
   17.6306    5.8325    0.0000 C   0  0
   17.6306    5.0000    0.0000 O   0  0
   16.9106    6.2487    0.0000 C   0  0
   15.8865    6.9689    0.0000 C   0  0
   19.4873    8.2152    0.0000 O   0  0
   20.0753    8.8032    0.0000 C   0  0
   20.0753    9.6349    0.0000 C   0  0
   20.7955    8.3873    0.0000 O   0  0
   16.1849    5.8325    0.0000 C   0  0
   15.4592    6.2487    0.0000 C   0  0
   14.7334    5.8325    0.0000 C   0  0
   14.0076    6.2487    0.0000 C   0  0
   13.2819    5.8325    0.0000 C   0  0
   12.5561    6.2487    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1045    6.2487    0.0000 C   0  0
   10.3788    5.8325    0.0000 C   0  0
    9.6530    6.2487    0.0000 C   0  0
    8.9272    5.8325    0.0000 C   0  0
    8.2015    6.2487    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   15.1608    7.3836    0.0000 C   0  0
   14.4350    6.9689    0.0000 C   0  0
   13.7093    7.3836    0.0000 C   0  0
   12.9835    6.9689    0.0000 C   0  0
   12.2577    7.3836    0.0000 C   0  0
   11.5319    6.9689    0.0000 C   0  0
   10.8062    7.3836    0.0000 C   0  0
   10.0804    6.9689    0.0000 C   0  0
    9.3546    7.3836    0.0000 C   0  0
    8.6289    6.9689    0.0000 C   0  0
    7.9031    7.3836    0.0000 C   0  0
    7.1773    6.9689    0.0000 C   0  0
    6.4515    7.3836    0.0000 C   0  0
    5.7258    6.9689    0.0000 C   0  0
    5.0000    7.3836    0.0000 C   0  0
   19.3501   10.0507    0.0000 C   0  0
   18.6243    9.6350    0.0000 C   0  0
   17.8986    9.6350    0.0000 C   0  0
   17.1728   10.0507    0.0000 C   0  0
   16.4470    9.6350    0.0000 C   0  0
   15.7213    9.6350    0.0000 C   0  0
   14.9955   10.0507    0.0000 C   0  0
   14.2697    9.6350    0.0000 C   0  0
   13.5439    9.6350    0.0000 C   0  0
   12.8182   10.0507    0.0000 C   0  0
   12.0924    9.6350    0.0000 C   0  0
   11.3666    9.6350    0.0000 C   0  0
   10.6409   10.0507    0.0000 C   0  0
    9.9151    9.6350    0.0000 C   0  0
    9.1893    9.6350    0.0000 C   0  0
    8.4635   10.0507    0.0000 C   0  0
    7.7378    9.6350    0.0000 C   0  0
    7.0120    9.6350    0.0000 C   0  0
    6.2862   10.0507    0.0000 C   0  0
    5.5605    9.6350    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010784

> <Synonyms>
LMGL03010784

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010784

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
23500

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5403    7.3683    0.0000 C   0  0
   19.8246    6.9562    0.0000 C   0  0  1  0  0  0
   19.1091    7.3683    0.0000 C   0  0
   18.3934    6.9562    0.0000 O   0  0
   17.6780    7.3683    0.0000 C   0  0
   17.6780    8.1953    0.0000 O   0  0
   19.4110    6.2407    0.0000 O   0  0
   18.6955    5.8272    0.0000 C   0  0
   18.6955    5.0000    0.0000 O   0  0
   17.9801    6.2407    0.0000 C   0  0
   16.9625    6.9562    0.0000 C   0  0
   20.5403    8.1946    0.0000 O   0  0
   21.1245    8.7789    0.0000 C   0  0
   21.1245    9.6052    0.0000 C   0  0
   21.8401    8.3656    0.0000 O   0  0
   17.2591    5.8272    0.0000 C   0  0
   16.5379    6.2407    0.0000 C   0  0
   15.8168    5.8272    0.0000 C   0  0
   15.0957    6.2407    0.0000 C   0  0
   14.3746    5.8272    0.0000 C   0  0
   13.6535    6.2407    0.0000 C   0  0
   12.9323    5.8272    0.0000 C   0  0
   12.2112    6.2407    0.0000 C   0  0
   11.4901    5.8272    0.0000 C   0  0
   10.7690    6.2407    0.0000 C   0  0
   10.0479    5.8272    0.0000 C   0  0
    9.3267    6.2407    0.0000 C   0  0
    8.6056    5.8272    0.0000 C   0  0
    7.8845    6.2407    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4422    6.2407    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2407    0.0000 C   0  0
   16.2415    7.3683    0.0000 C   0  0
   15.5204    6.9562    0.0000 C   0  0
   14.7992    7.3683    0.0000 C   0  0
   14.0781    6.9562    0.0000 C   0  0
   13.3570    7.3683    0.0000 C   0  0
   12.6359    6.9562    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1936    7.3683    0.0000 C   0  0
   10.4725    6.9562    0.0000 C   0  0
    9.7514    7.3683    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3091    6.9562    0.0000 C   0  0
    7.5880    7.3683    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
    6.1458    6.9562    0.0000 C   0  0
    5.4247    7.3683    0.0000 C   0  0
   20.4040   10.0183    0.0000 C   0  0
   19.6828    9.6053    0.0000 C   0  0
   18.9617   10.0183    0.0000 C   0  0
   18.2406    9.6053    0.0000 C   0  0
   17.5195   10.0183    0.0000 C   0  0
   16.7983    9.6053    0.0000 C   0  0
   16.0772   10.0183    0.0000 C   0  0
   15.3561    9.6053    0.0000 C   0  0
   14.6350   10.0183    0.0000 C   0  0
   13.9139    9.6053    0.0000 C   0  0
   13.1927   10.0183    0.0000 C   0  0
   12.4716    9.6053    0.0000 C   0  0
   11.7505   10.0183    0.0000 C   0  0
   11.0294    9.6053    0.0000 C   0  0
   10.3083   10.0183    0.0000 C   0  0
    9.5871    9.6053    0.0000 C   0  0
    8.8660   10.0183    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010785

> <Synonyms>
LMGL03010785

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010785

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23501

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7435    7.3543    0.0000 C   0  0
   20.0320    6.9447    0.0000 C   0  0  1  0  0  0
   19.3208    7.3543    0.0000 C   0  0
   18.6093    6.9447    0.0000 O   0  0
   17.8981    7.3543    0.0000 C   0  0
   17.8981    8.1764    0.0000 O   0  0
   19.6208    6.2334    0.0000 O   0  0
   18.9095    5.8223    0.0000 C   0  0
   18.9095    5.0000    0.0000 O   0  0
   18.1983    6.2334    0.0000 C   0  0
   17.1868    6.9447    0.0000 C   0  0
   20.7435    8.1758    0.0000 O   0  0
   21.3242    8.7566    0.0000 C   0  0
   21.3242    9.5780    0.0000 C   0  0
   22.0356    8.3458    0.0000 O   0  0
   17.4816    5.8223    0.0000 C   0  0
   16.7647    6.2334    0.0000 C   0  0
   16.0478    5.8223    0.0000 C   0  0
   15.3310    6.2334    0.0000 C   0  0
   14.6141    5.8223    0.0000 C   0  0
   13.8972    6.2334    0.0000 C   0  0
   13.1803    5.8223    0.0000 C   0  0
   12.4635    6.2334    0.0000 C   0  0
   11.7466    5.8223    0.0000 C   0  0
   11.0297    6.2334    0.0000 C   0  0
   10.3128    5.8223    0.0000 C   0  0
    9.5960    6.2334    0.0000 C   0  0
    8.8791    5.8223    0.0000 C   0  0
    8.1622    6.2334    0.0000 C   0  0
    7.4453    5.8223    0.0000 C   0  0
    6.7285    6.2334    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
   16.4700    7.3543    0.0000 C   0  0
   15.7531    6.9447    0.0000 C   0  0
   15.0362    7.3543    0.0000 C   0  0
   14.3194    6.9447    0.0000 C   0  0
   13.6025    7.3543    0.0000 C   0  0
   12.8856    6.9447    0.0000 C   0  0
   12.1687    7.3543    0.0000 C   0  0
   11.4519    6.9447    0.0000 C   0  0
   10.7350    7.3543    0.0000 C   0  0
   10.0181    6.9447    0.0000 C   0  0
    9.3012    7.3543    0.0000 C   0  0
    8.5844    6.9447    0.0000 C   0  0
    7.8675    7.3543    0.0000 C   0  0
    7.1506    6.9447    0.0000 C   0  0
    6.4337    7.3543    0.0000 C   0  0
    5.7169    6.9447    0.0000 C   0  0
    5.0000    7.3543    0.0000 C   0  0
   20.6079    9.9887    0.0000 C   0  0
   19.8911    9.5781    0.0000 C   0  0
   19.1742    9.9887    0.0000 C   0  0
   18.4573    9.5781    0.0000 C   0  0
   17.7404    9.9887    0.0000 C   0  0
   17.0236    9.5781    0.0000 C   0  0
   16.3067    9.9887    0.0000 C   0  0
   15.5898    9.5781    0.0000 C   0  0
   14.8729    9.9887    0.0000 C   0  0
   14.1561    9.5781    0.0000 C   0  0
   13.4392    9.9887    0.0000 C   0  0
   12.7223    9.5781    0.0000 C   0  0
   12.0055    9.9887    0.0000 C   0  0
   11.2886    9.5781    0.0000 C   0  0
   10.5717    9.9887    0.0000 C   0  0
    9.8548    9.5781    0.0000 C   0  0
    9.1380    9.9887    0.0000 C   0  0
    8.4211    9.5781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010786

> <Synonyms>
LMGL03010786

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010786

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23502

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1479    7.3733    0.0000 C   0  0
   19.4307    6.9604    0.0000 C   0  0  1  0  0  0
   18.7137    7.3733    0.0000 C   0  0
   17.9965    6.9604    0.0000 O   0  0
   17.2796    7.3733    0.0000 C   0  0
   17.2796    8.2021    0.0000 O   0  0
   19.0163    6.2434    0.0000 O   0  0
   18.2992    5.8290    0.0000 C   0  0
   18.2992    5.0000    0.0000 O   0  0
   17.5823    6.2434    0.0000 C   0  0
   16.5625    6.9604    0.0000 C   0  0
   20.1479    8.2014    0.0000 O   0  0
   20.7334    8.7870    0.0000 C   0  0
   20.7334    9.6150    0.0000 C   0  0
   21.4505    8.3728    0.0000 O   0  0
   16.8597    5.8290    0.0000 C   0  0
   16.1371    6.2434    0.0000 C   0  0
   15.4144    5.8290    0.0000 C   0  0
   14.6917    6.2434    0.0000 C   0  0
   13.9691    5.8290    0.0000 C   0  0
   13.2464    6.2434    0.0000 C   0  0
   12.5237    5.8290    0.0000 C   0  0
   11.8011    6.2434    0.0000 C   0  0
   11.0784    5.8290    0.0000 C   0  0
   10.3557    6.2434    0.0000 C   0  0
    9.6331    5.8290    0.0000 C   0  0
    8.9104    6.2434    0.0000 C   0  0
    8.1877    5.8290    0.0000 C   0  0
    7.4651    6.2434    0.0000 C   0  0
    6.7424    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.8400    7.3733    0.0000 C   0  0
   15.1173    6.9604    0.0000 C   0  0
   14.3946    7.3733    0.0000 C   0  0
   13.6720    6.9604    0.0000 C   0  0
   12.9493    7.3733    0.0000 C   0  0
   12.2266    6.9604    0.0000 C   0  0
   11.5040    7.3733    0.0000 C   0  0
   10.7813    7.3733    0.0000 C   0  0
   10.0586    6.9604    0.0000 C   0  0
    9.3360    7.3733    0.0000 C   0  0
    8.6133    7.3733    0.0000 C   0  0
    7.8907    6.9604    0.0000 C   0  0
    7.1680    7.3733    0.0000 C   0  0
    6.4453    7.3733    0.0000 C   0  0
    5.7227    6.9604    0.0000 C   0  0
    5.0000    7.3733    0.0000 C   0  0
   20.0113   10.0290    0.0000 C   0  0
   19.2887    9.6151    0.0000 C   0  0
   18.5660   10.0290    0.0000 C   0  0
   17.8433    9.6151    0.0000 C   0  0
   17.1207   10.0290    0.0000 C   0  0
   16.3980    9.6151    0.0000 C   0  0
   15.6753   10.0290    0.0000 C   0  0
   14.9527    9.6151    0.0000 C   0  0
   14.2300   10.0290    0.0000 C   0  0
   13.5074   10.0290    0.0000 C   0  0
   12.7847    9.6151    0.0000 C   0  0
   12.0620   10.0290    0.0000 C   0  0
   11.3394    9.6151    0.0000 C   0  0
   10.6167   10.0290    0.0000 C   0  0
    9.8940    9.6151    0.0000 C   0  0
    9.1714   10.0290    0.0000 C   0  0
    8.4487    9.6151    0.0000 C   0  0
    7.7260   10.0290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010789

> <Synonyms>
LMGL03010789

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010789

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23503

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6368    7.3830    0.0000 C   0  0
   19.9167    6.9684    0.0000 C   0  0  1  0  0  0
   19.1968    7.3830    0.0000 C   0  0
   18.4767    6.9684    0.0000 O   0  0
   17.7568    7.3830    0.0000 C   0  0
   17.7568    8.2151    0.0000 O   0  0
   19.5006    6.2484    0.0000 O   0  0
   18.7806    5.8323    0.0000 C   0  0
   18.7806    5.0000    0.0000 O   0  0
   18.0607    6.2484    0.0000 C   0  0
   17.0368    6.9684    0.0000 C   0  0
   20.6368    8.2144    0.0000 O   0  0
   21.2247    8.8024    0.0000 C   0  0
   21.2247    9.6338    0.0000 C   0  0
   21.9447    8.3865    0.0000 O   0  0
   17.3352    5.8323    0.0000 C   0  0
   16.6096    6.2484    0.0000 C   0  0
   15.8840    5.8323    0.0000 C   0  0
   15.1584    6.2484    0.0000 C   0  0
   14.4328    5.8323    0.0000 C   0  0
   13.7072    6.2484    0.0000 C   0  0
   12.9816    5.8323    0.0000 C   0  0
   12.2560    6.2484    0.0000 C   0  0
   11.5304    5.8323    0.0000 C   0  0
   10.8048    5.8323    0.0000 C   0  0
   10.0792    6.2484    0.0000 C   0  0
    9.3536    5.8323    0.0000 C   0  0
    8.6280    5.8323    0.0000 C   0  0
    7.9024    6.2484    0.0000 C   0  0
    7.1768    5.8323    0.0000 C   0  0
    6.4512    6.2484    0.0000 C   0  0
    5.7256    5.8323    0.0000 C   0  0
    5.0000    6.2484    0.0000 C   0  0
   16.3113    7.3830    0.0000 C   0  0
   15.5857    6.9684    0.0000 C   0  0
   14.8601    7.3830    0.0000 C   0  0
   14.1345    6.9684    0.0000 C   0  0
   13.4089    7.3830    0.0000 C   0  0
   12.6833    6.9684    0.0000 C   0  0
   11.9577    7.3830    0.0000 C   0  0
   11.2321    7.3830    0.0000 C   0  0
   10.5065    6.9684    0.0000 C   0  0
    9.7809    7.3830    0.0000 C   0  0
    9.0553    7.3830    0.0000 C   0  0
    8.3297    6.9684    0.0000 C   0  0
    7.6041    7.3830    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3830    0.0000 C   0  0
   20.4997   10.0495    0.0000 C   0  0
   19.7741    9.6339    0.0000 C   0  0
   19.0485   10.0495    0.0000 C   0  0
   18.3229    9.6339    0.0000 C   0  0
   17.5973   10.0495    0.0000 C   0  0
   16.8717    9.6339    0.0000 C   0  0
   16.1461   10.0495    0.0000 C   0  0
   15.4205    9.6339    0.0000 C   0  0
   14.6949   10.0495    0.0000 C   0  0
   13.9693   10.0495    0.0000 C   0  0
   13.2437    9.6339    0.0000 C   0  0
   12.5181   10.0495    0.0000 C   0  0
   11.7924   10.0495    0.0000 C   0  0
   11.0668    9.6339    0.0000 C   0  0
   10.3412   10.0495    0.0000 C   0  0
    9.6156    9.6339    0.0000 C   0  0
    8.8900   10.0495    0.0000 C   0  0
    8.1644    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010790

> <Synonyms>
LMGL03010790

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010790

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23504

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5408    7.3684    0.0000 C   0  0
   19.8250    6.9563    0.0000 C   0  0  1  0  0  0
   19.1096    7.3684    0.0000 C   0  0
   18.3939    6.9563    0.0000 O   0  0
   17.6784    7.3684    0.0000 C   0  0
   17.6784    8.1954    0.0000 O   0  0
   19.4115    6.2408    0.0000 O   0  0
   18.6959    5.8272    0.0000 C   0  0
   18.6959    5.0000    0.0000 O   0  0
   17.9805    6.2408    0.0000 C   0  0
   16.9629    6.9563    0.0000 C   0  0
   20.5408    8.1947    0.0000 O   0  0
   21.1250    8.7790    0.0000 C   0  0
   21.1250    9.6053    0.0000 C   0  0
   21.8406    8.3657    0.0000 O   0  0
   17.2595    5.8272    0.0000 C   0  0
   16.5383    6.2408    0.0000 C   0  0
   15.8172    5.8272    0.0000 C   0  0
   15.0960    6.2408    0.0000 C   0  0
   14.3749    5.8272    0.0000 C   0  0
   13.6537    6.2408    0.0000 C   0  0
   12.9326    5.8272    0.0000 C   0  0
   12.2114    6.2408    0.0000 C   0  0
   11.4903    5.8272    0.0000 C   0  0
   10.7692    5.8272    0.0000 C   0  0
   10.0480    6.2408    0.0000 C   0  0
    9.3269    5.8272    0.0000 C   0  0
    8.6057    6.2408    0.0000 C   0  0
    7.8846    5.8272    0.0000 C   0  0
    7.1634    6.2408    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2408    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.2418    7.3684    0.0000 C   0  0
   15.5207    6.9563    0.0000 C   0  0
   14.7995    7.3684    0.0000 C   0  0
   14.0784    6.9563    0.0000 C   0  0
   13.3573    7.3684    0.0000 C   0  0
   12.6361    6.9563    0.0000 C   0  0
   11.9150    7.3684    0.0000 C   0  0
   11.1938    6.9563    0.0000 C   0  0
   10.4727    7.3684    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0304    7.3684    0.0000 C   0  0
    8.3093    6.9563    0.0000 C   0  0
    7.5881    7.3684    0.0000 C   0  0
    6.8670    6.9563    0.0000 C   0  0
    6.1458    7.3684    0.0000 C   0  0
    5.4247    6.9563    0.0000 C   0  0
   20.4044   10.0185    0.0000 C   0  0
   19.6833    9.6054    0.0000 C   0  0
   18.9622   10.0185    0.0000 C   0  0
   18.2410    9.6054    0.0000 C   0  0
   17.5199   10.0185    0.0000 C   0  0
   16.7987    9.6054    0.0000 C   0  0
   16.0776   10.0185    0.0000 C   0  0
   15.3564    9.6054    0.0000 C   0  0
   14.6353   10.0185    0.0000 C   0  0
   13.9141   10.0185    0.0000 C   0  0
   13.1930    9.6054    0.0000 C   0  0
   12.4719   10.0185    0.0000 C   0  0
   11.7507   10.0185    0.0000 C   0  0
   11.0296    9.6054    0.0000 C   0  0
   10.3084   10.0185    0.0000 C   0  0
    9.5873    9.6054    0.0000 C   0  0
    8.8661   10.0185    0.0000 C   0  0
    8.1450    9.6054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010791

> <Synonyms>
LMGL03010791

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010791

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23505

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5405    7.3683    0.0000 C   0  0
   19.8248    6.9563    0.0000 C   0  0  1  0  0  0
   19.1094    7.3683    0.0000 C   0  0
   18.3937    6.9563    0.0000 O   0  0
   17.6782    7.3683    0.0000 C   0  0
   17.6782    8.1953    0.0000 O   0  0
   19.4113    6.2408    0.0000 O   0  0
   18.6957    5.8272    0.0000 C   0  0
   18.6957    5.0000    0.0000 O   0  0
   17.9803    6.2408    0.0000 C   0  0
   16.9627    6.9563    0.0000 C   0  0
   20.5405    8.1946    0.0000 O   0  0
   21.1248    8.7789    0.0000 C   0  0
   21.1248    9.6052    0.0000 C   0  0
   21.8404    8.3657    0.0000 O   0  0
   17.2593    5.8272    0.0000 C   0  0
   16.5382    6.2408    0.0000 C   0  0
   15.8170    5.8272    0.0000 C   0  0
   15.0959    6.2408    0.0000 C   0  0
   14.3747    5.8272    0.0000 C   0  0
   13.6536    6.2408    0.0000 C   0  0
   12.9325    5.8272    0.0000 C   0  0
   12.2113    6.2408    0.0000 C   0  0
   11.4902    5.8272    0.0000 C   0  0
   10.7691    6.2408    0.0000 C   0  0
   10.0479    5.8272    0.0000 C   0  0
    9.3268    6.2408    0.0000 C   0  0
    8.6057    5.8272    0.0000 C   0  0
    7.8845    6.2408    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2408    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2408    0.0000 C   0  0
   16.2417    7.3683    0.0000 C   0  0
   15.5206    6.9563    0.0000 C   0  0
   14.7994    7.3683    0.0000 C   0  0
   14.0783    6.9563    0.0000 C   0  0
   13.3571    7.3683    0.0000 C   0  0
   12.6360    6.9563    0.0000 C   0  0
   11.9149    7.3683    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4726    6.9563    0.0000 C   0  0
    9.7515    7.3683    0.0000 C   0  0
    9.0303    6.9563    0.0000 C   0  0
    8.3092    7.3683    0.0000 C   0  0
    7.5881    6.9563    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
    6.1458    6.9563    0.0000 C   0  0
    5.4247    7.3683    0.0000 C   0  0
   20.4042   10.0184    0.0000 C   0  0
   19.6831    9.6053    0.0000 C   0  0
   18.9620   10.0184    0.0000 C   0  0
   18.2408    9.6053    0.0000 C   0  0
   17.5197   10.0184    0.0000 C   0  0
   16.7986    9.6053    0.0000 C   0  0
   16.0774   10.0184    0.0000 C   0  0
   15.3563    9.6053    0.0000 C   0  0
   14.6352   10.0184    0.0000 C   0  0
   13.9140   10.0184    0.0000 C   0  0
   13.1929    9.6053    0.0000 C   0  0
   12.4718   10.0184    0.0000 C   0  0
   11.7506   10.0184    0.0000 C   0  0
   11.0295    9.6053    0.0000 C   0  0
   10.3084   10.0184    0.0000 C   0  0
    9.5872    9.6053    0.0000 C   0  0
    8.8661   10.0184    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010792

> <Synonyms>
LMGL03010792

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010792

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23506

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1481    7.3734    0.0000 C   0  0
   19.4308    6.9604    0.0000 C   0  0  1  0  0  0
   18.7139    7.3734    0.0000 C   0  0
   17.9966    6.9604    0.0000 O   0  0
   17.2797    7.3734    0.0000 C   0  0
   17.2797    8.2021    0.0000 O   0  0
   19.0164    6.2434    0.0000 O   0  0
   18.2993    5.8290    0.0000 C   0  0
   18.2993    5.0000    0.0000 O   0  0
   17.5824    6.2434    0.0000 C   0  0
   16.5626    6.9604    0.0000 C   0  0
   20.1481    8.2014    0.0000 O   0  0
   20.7335    8.7870    0.0000 C   0  0
   20.7335    9.6151    0.0000 C   0  0
   21.4507    8.3729    0.0000 O   0  0
   16.8598    5.8290    0.0000 C   0  0
   16.1372    6.2434    0.0000 C   0  0
   15.4145    5.8290    0.0000 C   0  0
   14.6918    6.2434    0.0000 C   0  0
   13.9691    5.8290    0.0000 C   0  0
   13.2465    6.2434    0.0000 C   0  0
   12.5238    5.8290    0.0000 C   0  0
   11.8011    6.2434    0.0000 C   0  0
   11.0785    5.8290    0.0000 C   0  0
   10.3558    6.2434    0.0000 C   0  0
    9.6331    5.8290    0.0000 C   0  0
    8.9104    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4651    6.2434    0.0000 C   0  0
    6.7424    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.8401    7.3734    0.0000 C   0  0
   15.1174    6.9604    0.0000 C   0  0
   14.3947    7.3734    0.0000 C   0  0
   13.6720    6.9604    0.0000 C   0  0
   12.9494    7.3734    0.0000 C   0  0
   12.2267    6.9604    0.0000 C   0  0
   11.5040    7.3734    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0587    6.9604    0.0000 C   0  0
    9.3360    7.3734    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9604    0.0000 C   0  0
    7.1680    7.3734    0.0000 C   0  0
    6.4453    6.9604    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9604    0.0000 C   0  0
   20.0115   10.0291    0.0000 C   0  0
   19.2888    9.6152    0.0000 C   0  0
   18.5661   10.0291    0.0000 C   0  0
   17.8435    9.6152    0.0000 C   0  0
   17.1208   10.0291    0.0000 C   0  0
   16.3981    9.6152    0.0000 C   0  0
   15.6754   10.0291    0.0000 C   0  0
   14.9528    9.6152    0.0000 C   0  0
   14.2301   10.0291    0.0000 C   0  0
   13.5074   10.0291    0.0000 C   0  0
   12.7848    9.6152    0.0000 C   0  0
   12.0621   10.0291    0.0000 C   0  0
   11.3394   10.0291    0.0000 C   0  0
   10.6168    9.6152    0.0000 C   0  0
    9.8941   10.0291    0.0000 C   0  0
    9.1714    9.6152    0.0000 C   0  0
    8.4487   10.0291    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010793

> <Synonyms>
LMGL03010793

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010793

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23507

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2760    7.3934    0.0000 C   0  0
   19.5527    6.9770    0.0000 C   0  0  1  0  0  0
   18.8296    7.3934    0.0000 C   0  0
   18.1063    6.9770    0.0000 O   0  0
   17.3833    7.3934    0.0000 C   0  0
   17.3833    8.2292    0.0000 O   0  0
   19.1347    6.2539    0.0000 O   0  0
   18.4116    5.8360    0.0000 C   0  0
   18.4116    5.0000    0.0000 O   0  0
   17.6886    6.2539    0.0000 C   0  0
   16.6602    6.9770    0.0000 C   0  0
   20.2760    8.2285    0.0000 O   0  0
   20.8664    8.8190    0.0000 C   0  0
   20.8664    9.6540    0.0000 C   0  0
   21.5896    8.4013    0.0000 O   0  0
   16.9599    5.8360    0.0000 C   0  0
   16.2312    6.2539    0.0000 C   0  0
   15.5024    5.8360    0.0000 C   0  0
   14.7736    6.2539    0.0000 C   0  0
   14.0449    5.8360    0.0000 C   0  0
   13.3161    6.2539    0.0000 C   0  0
   12.5873    5.8360    0.0000 C   0  0
   11.8585    5.8360    0.0000 C   0  0
   11.1298    6.2539    0.0000 C   0  0
   10.4010    5.8360    0.0000 C   0  0
    9.6722    5.8360    0.0000 C   0  0
    8.9435    6.2539    0.0000 C   0  0
    8.2147    5.8360    0.0000 C   0  0
    7.4859    5.8360    0.0000 C   0  0
    6.7571    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.9316    7.3934    0.0000 C   0  0
   15.2028    6.9770    0.0000 C   0  0
   14.4740    7.3934    0.0000 C   0  0
   13.7453    6.9770    0.0000 C   0  0
   13.0165    7.3934    0.0000 C   0  0
   12.2877    6.9770    0.0000 C   0  0
   11.5589    7.3934    0.0000 C   0  0
   10.8302    7.3934    0.0000 C   0  0
   10.1014    6.9770    0.0000 C   0  0
    9.3726    7.3934    0.0000 C   0  0
    8.6439    7.3934    0.0000 C   0  0
    7.9151    6.9770    0.0000 C   0  0
    7.1863    7.3934    0.0000 C   0  0
    6.4575    7.3934    0.0000 C   0  0
    5.7288    6.9770    0.0000 C   0  0
    5.0000    7.3934    0.0000 C   0  0
   20.1382   10.0715    0.0000 C   0  0
   19.4094    9.6541    0.0000 C   0  0
   18.6807   10.0715    0.0000 C   0  0
   17.9519    9.6541    0.0000 C   0  0
   17.2231   10.0715    0.0000 C   0  0
   16.4943    9.6541    0.0000 C   0  0
   15.7656   10.0715    0.0000 C   0  0
   15.0368    9.6541    0.0000 C   0  0
   14.3080   10.0715    0.0000 C   0  0
   13.5793   10.0715    0.0000 C   0  0
   12.8505    9.6541    0.0000 C   0  0
   12.1217   10.0715    0.0000 C   0  0
   11.3929   10.0715    0.0000 C   0  0
   10.6642    9.6541    0.0000 C   0  0
    9.9354   10.0715    0.0000 C   0  0
    9.2066    9.6541    0.0000 C   0  0
    8.4779   10.0715    0.0000 C   0  0
    7.7491    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010794

> <Synonyms>
LMGL03010794

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010794

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23508

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6372    7.3831    0.0000 C   0  0
   19.9170    6.9684    0.0000 C   0  0  1  0  0  0
   19.1971    7.3831    0.0000 C   0  0
   18.4770    6.9684    0.0000 O   0  0
   17.7571    7.3831    0.0000 C   0  0
   17.7571    8.2152    0.0000 O   0  0
   19.5009    6.2485    0.0000 O   0  0
   18.7809    5.8323    0.0000 C   0  0
   18.7809    5.0000    0.0000 O   0  0
   18.0610    6.2485    0.0000 C   0  0
   17.0371    6.9684    0.0000 C   0  0
   20.6372    8.2145    0.0000 O   0  0
   21.2251    8.8024    0.0000 C   0  0
   21.2251    9.6339    0.0000 C   0  0
   21.9451    8.3866    0.0000 O   0  0
   17.3355    5.8323    0.0000 C   0  0
   16.6099    6.2485    0.0000 C   0  0
   15.8843    5.8323    0.0000 C   0  0
   15.1587    6.2485    0.0000 C   0  0
   14.4331    5.8323    0.0000 C   0  0
   13.7074    6.2485    0.0000 C   0  0
   12.9818    6.2485    0.0000 C   0  0
   12.2562    5.8323    0.0000 C   0  0
   11.5306    6.2485    0.0000 C   0  0
   10.8050    6.2485    0.0000 C   0  0
   10.0793    5.8323    0.0000 C   0  0
    9.3537    6.2485    0.0000 C   0  0
    8.6281    6.2485    0.0000 C   0  0
    7.9025    5.8323    0.0000 C   0  0
    7.1769    6.2485    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2485    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   16.3116    7.3831    0.0000 C   0  0
   15.5860    6.9684    0.0000 C   0  0
   14.8604    7.3831    0.0000 C   0  0
   14.1347    6.9684    0.0000 C   0  0
   13.4091    7.3831    0.0000 C   0  0
   12.6835    6.9684    0.0000 C   0  0
   11.9579    7.3831    0.0000 C   0  0
   11.2323    6.9684    0.0000 C   0  0
   10.5066    7.3831    0.0000 C   0  0
    9.7810    6.9684    0.0000 C   0  0
    9.0554    7.3831    0.0000 C   0  0
    8.3298    6.9684    0.0000 C   0  0
    7.6042    7.3831    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3831    0.0000 C   0  0
   20.5000   10.0496    0.0000 C   0  0
   19.7744    9.6340    0.0000 C   0  0
   19.0488   10.0496    0.0000 C   0  0
   18.3232    9.6340    0.0000 C   0  0
   17.5976   10.0496    0.0000 C   0  0
   16.8719    9.6340    0.0000 C   0  0
   16.1463    9.6340    0.0000 C   0  0
   15.4207   10.0496    0.0000 C   0  0
   14.6951    9.6340    0.0000 C   0  0
   13.9695    9.6340    0.0000 C   0  0
   13.2438   10.0496    0.0000 C   0  0
   12.5182    9.6340    0.0000 C   0  0
   11.7926    9.6340    0.0000 C   0  0
   11.0670   10.0496    0.0000 C   0  0
   10.3414    9.6340    0.0000 C   0  0
    9.6157   10.0496    0.0000 C   0  0
    8.8901    9.6340    0.0000 C   0  0
    8.1645   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010795

> <Synonyms>
LMGL03010795

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010795

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23509

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6370    7.3830    0.0000 C   0  0
   19.9168    6.9684    0.0000 C   0  0  1  0  0  0
   19.1970    7.3830    0.0000 C   0  0
   18.4768    6.9684    0.0000 O   0  0
   17.7569    7.3830    0.0000 C   0  0
   17.7569    8.2152    0.0000 O   0  0
   19.5007    6.2485    0.0000 O   0  0
   18.7807    5.8323    0.0000 C   0  0
   18.7807    5.0000    0.0000 O   0  0
   18.0609    6.2485    0.0000 C   0  0
   17.0370    6.9684    0.0000 C   0  0
   20.6370    8.2144    0.0000 O   0  0
   21.2248    8.8024    0.0000 C   0  0
   21.2248    9.6338    0.0000 C   0  0
   21.9449    8.3866    0.0000 O   0  0
   17.3354    5.8323    0.0000 C   0  0
   16.6098    6.2485    0.0000 C   0  0
   15.8841    5.8323    0.0000 C   0  0
   15.1585    6.2485    0.0000 C   0  0
   14.4329    5.8323    0.0000 C   0  0
   13.7073    6.2485    0.0000 C   0  0
   12.9817    5.8323    0.0000 C   0  0
   12.2561    6.2485    0.0000 C   0  0
   11.5305    5.8323    0.0000 C   0  0
   10.8049    5.8323    0.0000 C   0  0
   10.0793    6.2485    0.0000 C   0  0
    9.3537    5.8323    0.0000 C   0  0
    8.6280    5.8323    0.0000 C   0  0
    7.9024    6.2485    0.0000 C   0  0
    7.1768    5.8323    0.0000 C   0  0
    6.4512    6.2485    0.0000 C   0  0
    5.7256    5.8323    0.0000 C   0  0
    5.0000    6.2485    0.0000 C   0  0
   16.3114    7.3830    0.0000 C   0  0
   15.5858    6.9684    0.0000 C   0  0
   14.8602    7.3830    0.0000 C   0  0
   14.1346    6.9684    0.0000 C   0  0
   13.4090    7.3830    0.0000 C   0  0
   12.6834    6.9684    0.0000 C   0  0
   11.9578    7.3830    0.0000 C   0  0
   11.2322    7.3830    0.0000 C   0  0
   10.5066    6.9684    0.0000 C   0  0
    9.7810    7.3830    0.0000 C   0  0
    9.0553    6.9684    0.0000 C   0  0
    8.3297    7.3830    0.0000 C   0  0
    7.6041    6.9684    0.0000 C   0  0
    6.8785    7.3830    0.0000 C   0  0
    6.1529    6.9684    0.0000 C   0  0
   20.4998   10.0495    0.0000 C   0  0
   19.7742    9.6339    0.0000 C   0  0
   19.0486   10.0495    0.0000 C   0  0
   18.3230    9.6339    0.0000 C   0  0
   17.5974   10.0495    0.0000 C   0  0
   16.8718    9.6339    0.0000 C   0  0
   16.1462    9.6339    0.0000 C   0  0
   15.4206   10.0495    0.0000 C   0  0
   14.6949    9.6339    0.0000 C   0  0
   13.9693    9.6339    0.0000 C   0  0
   13.2437   10.0495    0.0000 C   0  0
   12.5181    9.6339    0.0000 C   0  0
   11.7925    9.6339    0.0000 C   0  0
   11.0669   10.0495    0.0000 C   0  0
   10.3413    9.6339    0.0000 C   0  0
    9.6157   10.0495    0.0000 C   0  0
    8.8901    9.6339    0.0000 C   0  0
    8.1645   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010796

> <Synonyms>
LMGL03010796

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010796

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23510

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6368    7.3830    0.0000 C   0  0
   19.9166    6.9684    0.0000 C   0  0  1  0  0  0
   19.1968    7.3830    0.0000 C   0  0
   18.4766    6.9684    0.0000 O   0  0
   17.7567    7.3830    0.0000 C   0  0
   17.7567    8.2151    0.0000 O   0  0
   19.5005    6.2484    0.0000 O   0  0
   18.7805    5.8323    0.0000 C   0  0
   18.7805    5.0000    0.0000 O   0  0
   18.0607    6.2484    0.0000 C   0  0
   17.0368    6.9684    0.0000 C   0  0
   20.6368    8.2144    0.0000 O   0  0
   21.2246    8.8023    0.0000 C   0  0
   21.2246    9.6338    0.0000 C   0  0
   21.9447    8.3865    0.0000 O   0  0
   17.3352    5.8323    0.0000 C   0  0
   16.6096    6.2484    0.0000 C   0  0
   15.8840    5.8323    0.0000 C   0  0
   15.1584    6.2484    0.0000 C   0  0
   14.4328    5.8323    0.0000 C   0  0
   13.7072    6.2484    0.0000 C   0  0
   12.9816    5.8323    0.0000 C   0  0
   12.2560    6.2484    0.0000 C   0  0
   11.5304    5.8323    0.0000 C   0  0
   10.8048    5.8323    0.0000 C   0  0
   10.0792    6.2484    0.0000 C   0  0
    9.3536    5.8323    0.0000 C   0  0
    8.6280    6.2484    0.0000 C   0  0
    7.9024    5.8323    0.0000 C   0  0
    7.1768    6.2484    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2484    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   16.3113    7.3830    0.0000 C   0  0
   15.5857    6.9684    0.0000 C   0  0
   14.8601    7.3830    0.0000 C   0  0
   14.1345    6.9684    0.0000 C   0  0
   13.4089    7.3830    0.0000 C   0  0
   12.6833    6.9684    0.0000 C   0  0
   11.9577    7.3830    0.0000 C   0  0
   11.2321    7.3830    0.0000 C   0  0
   10.5065    6.9684    0.0000 C   0  0
    9.7809    7.3830    0.0000 C   0  0
    9.0553    7.3830    0.0000 C   0  0
    8.3297    6.9684    0.0000 C   0  0
    7.6041    7.3830    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3830    0.0000 C   0  0
   20.4996   10.0495    0.0000 C   0  0
   19.7740    9.6339    0.0000 C   0  0
   19.0484   10.0495    0.0000 C   0  0
   18.3228    9.6339    0.0000 C   0  0
   17.5972   10.0495    0.0000 C   0  0
   16.8716    9.6339    0.0000 C   0  0
   16.1460    9.6339    0.0000 C   0  0
   15.4204   10.0495    0.0000 C   0  0
   14.6948    9.6339    0.0000 C   0  0
   13.9692    9.6339    0.0000 C   0  0
   13.2436   10.0495    0.0000 C   0  0
   12.5180    9.6339    0.0000 C   0  0
   11.7924    9.6339    0.0000 C   0  0
   11.0668   10.0495    0.0000 C   0  0
   10.3412    9.6339    0.0000 C   0  0
    9.6156   10.0495    0.0000 C   0  0
    8.8900    9.6339    0.0000 C   0  0
    8.1644   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010797

> <Synonyms>
LMGL03010797

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010797

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23511

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5407    7.3683    0.0000 C   0  0
   19.8250    6.9563    0.0000 C   0  0  1  0  0  0
   19.1095    7.3683    0.0000 C   0  0
   18.3938    6.9563    0.0000 O   0  0
   17.6784    7.3683    0.0000 C   0  0
   17.6784    8.1954    0.0000 O   0  0
   19.4114    6.2408    0.0000 O   0  0
   18.6959    5.8272    0.0000 C   0  0
   18.6959    5.0000    0.0000 O   0  0
   17.9804    6.2408    0.0000 C   0  0
   16.9628    6.9563    0.0000 C   0  0
   20.5407    8.1947    0.0000 O   0  0
   21.1249    8.7790    0.0000 C   0  0
   21.1249    9.6053    0.0000 C   0  0
   21.8405    8.3657    0.0000 O   0  0
   17.2594    5.8272    0.0000 C   0  0
   16.5383    6.2408    0.0000 C   0  0
   15.8171    5.8272    0.0000 C   0  0
   15.0960    6.2408    0.0000 C   0  0
   14.3748    5.8272    0.0000 C   0  0
   13.6537    6.2408    0.0000 C   0  0
   12.9326    5.8272    0.0000 C   0  0
   12.2114    6.2408    0.0000 C   0  0
   11.4903    5.8272    0.0000 C   0  0
   10.7691    6.2408    0.0000 C   0  0
   10.0480    5.8272    0.0000 C   0  0
    9.3268    6.2408    0.0000 C   0  0
    8.6057    5.8272    0.0000 C   0  0
    7.8846    6.2408    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2408    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2408    0.0000 C   0  0
   16.2418    7.3683    0.0000 C   0  0
   15.5206    6.9563    0.0000 C   0  0
   14.7995    7.3683    0.0000 C   0  0
   14.0784    6.9563    0.0000 C   0  0
   13.3572    7.3683    0.0000 C   0  0
   12.6361    6.9563    0.0000 C   0  0
   11.9149    7.3683    0.0000 C   0  0
   11.1938    6.9563    0.0000 C   0  0
   10.4727    7.3683    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0304    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5881    7.3683    0.0000 C   0  0
    6.8670    6.9563    0.0000 C   0  0
    6.1458    7.3683    0.0000 C   0  0
    5.4247    6.9563    0.0000 C   0  0
   20.4044   10.0184    0.0000 C   0  0
   19.6832    9.6054    0.0000 C   0  0
   18.9621   10.0184    0.0000 C   0  0
   18.2409    9.6054    0.0000 C   0  0
   17.5198   10.0184    0.0000 C   0  0
   16.7987    9.6054    0.0000 C   0  0
   16.0775    9.6054    0.0000 C   0  0
   15.3564   10.0184    0.0000 C   0  0
   14.6352    9.6054    0.0000 C   0  0
   13.9141    9.6054    0.0000 C   0  0
   13.1930   10.0184    0.0000 C   0  0
   12.4718    9.6054    0.0000 C   0  0
   11.7507    9.6054    0.0000 C   0  0
   11.0295   10.0184    0.0000 C   0  0
   10.3084    9.6054    0.0000 C   0  0
    9.5873   10.0184    0.0000 C   0  0
    8.8661    9.6054    0.0000 C   0  0
    8.1450   10.0184    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010798

> <Synonyms>
LMGL03010798

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010798

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23512

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1482    7.3734    0.0000 C   0  0
   19.4310    6.9605    0.0000 C   0  0  1  0  0  0
   18.7140    7.3734    0.0000 C   0  0
   17.9967    6.9605    0.0000 O   0  0
   17.2798    7.3734    0.0000 C   0  0
   17.2798    8.2022    0.0000 O   0  0
   19.0165    6.2434    0.0000 O   0  0
   18.2995    5.8290    0.0000 C   0  0
   18.2995    5.0000    0.0000 O   0  0
   17.5825    6.2434    0.0000 C   0  0
   16.5627    6.9605    0.0000 C   0  0
   20.1482    8.2015    0.0000 O   0  0
   20.7337    8.7870    0.0000 C   0  0
   20.7337    9.6151    0.0000 C   0  0
   21.4508    8.3729    0.0000 O   0  0
   16.8599    5.8290    0.0000 C   0  0
   16.1373    6.2434    0.0000 C   0  0
   15.4146    5.8290    0.0000 C   0  0
   14.6919    6.2434    0.0000 C   0  0
   13.9692    5.8290    0.0000 C   0  0
   13.2465    6.2434    0.0000 C   0  0
   12.5239    5.8290    0.0000 C   0  0
   11.8012    6.2434    0.0000 C   0  0
   11.0785    5.8290    0.0000 C   0  0
   10.3558    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4651    6.2434    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.8402    7.3734    0.0000 C   0  0
   15.1175    6.9605    0.0000 C   0  0
   14.3948    7.3734    0.0000 C   0  0
   13.6721    6.9605    0.0000 C   0  0
   12.9494    7.3734    0.0000 C   0  0
   12.2268    6.9605    0.0000 C   0  0
   11.5041    7.3734    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0587    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6134    6.9605    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1680    6.9605    0.0000 C   0  0
    6.4454    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   20.0116   10.0291    0.0000 C   0  0
   19.2889    9.6152    0.0000 C   0  0
   18.5663   10.0291    0.0000 C   0  0
   17.8436    9.6152    0.0000 C   0  0
   17.1209   10.0291    0.0000 C   0  0
   16.3982    9.6152    0.0000 C   0  0
   15.6755    9.6152    0.0000 C   0  0
   14.9529   10.0291    0.0000 C   0  0
   14.2302    9.6152    0.0000 C   0  0
   13.5075    9.6152    0.0000 C   0  0
   12.7848   10.0291    0.0000 C   0  0
   12.0622    9.6152    0.0000 C   0  0
   11.3395    9.6152    0.0000 C   0  0
   10.6168   10.0291    0.0000 C   0  0
    9.8941    9.6152    0.0000 C   0  0
    9.1715   10.0291    0.0000 C   0  0
    8.4488    9.6152    0.0000 C   0  0
    7.7261   10.0291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010799

> <Synonyms>
LMGL03010799

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010799

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23513

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2761    7.3934    0.0000 C   0  0
   19.5528    6.9770    0.0000 C   0  0  1  0  0  0
   18.8298    7.3934    0.0000 C   0  0
   18.1065    6.9770    0.0000 O   0  0
   17.3835    7.3934    0.0000 C   0  0
   17.3835    8.2292    0.0000 O   0  0
   19.1349    6.2539    0.0000 O   0  0
   18.4117    5.8360    0.0000 C   0  0
   18.4117    5.0000    0.0000 O   0  0
   17.6887    6.2539    0.0000 C   0  0
   16.6603    6.9770    0.0000 C   0  0
   20.2761    8.2285    0.0000 O   0  0
   20.8665    8.8190    0.0000 C   0  0
   20.8665    9.6541    0.0000 C   0  0
   21.5897    8.4014    0.0000 O   0  0
   16.9601    5.8360    0.0000 C   0  0
   16.2313    6.2539    0.0000 C   0  0
   15.5025    5.8360    0.0000 C   0  0
   14.7737    6.2539    0.0000 C   0  0
   14.0449    5.8360    0.0000 C   0  0
   13.3162    6.2539    0.0000 C   0  0
   12.5874    5.8360    0.0000 C   0  0
   11.8586    5.8360    0.0000 C   0  0
   11.1298    6.2539    0.0000 C   0  0
   10.4011    5.8360    0.0000 C   0  0
    9.6723    5.8360    0.0000 C   0  0
    8.9435    6.2539    0.0000 C   0  0
    8.2147    5.8360    0.0000 C   0  0
    7.4859    5.8360    0.0000 C   0  0
    6.7572    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.9317    7.3934    0.0000 C   0  0
   15.2029    6.9770    0.0000 C   0  0
   14.4741    7.3934    0.0000 C   0  0
   13.7453    6.9770    0.0000 C   0  0
   13.0166    7.3934    0.0000 C   0  0
   12.2878    6.9770    0.0000 C   0  0
   11.5590    7.3934    0.0000 C   0  0
   10.8302    7.3934    0.0000 C   0  0
   10.1014    6.9770    0.0000 C   0  0
    9.3727    7.3934    0.0000 C   0  0
    8.6439    7.3934    0.0000 C   0  0
    7.9151    6.9770    0.0000 C   0  0
    7.1863    7.3934    0.0000 C   0  0
    6.4576    6.9770    0.0000 C   0  0
    5.7288    7.3934    0.0000 C   0  0
    5.0000    6.9770    0.0000 C   0  0
   20.1383   10.0716    0.0000 C   0  0
   19.4096    9.6542    0.0000 C   0  0
   18.6808   10.0716    0.0000 C   0  0
   17.9520    9.6542    0.0000 C   0  0
   17.2232   10.0716    0.0000 C   0  0
   16.4944    9.6542    0.0000 C   0  0
   15.7657    9.6542    0.0000 C   0  0
   15.0369   10.0716    0.0000 C   0  0
   14.3081    9.6542    0.0000 C   0  0
   13.5793    9.6542    0.0000 C   0  0
   12.8506   10.0716    0.0000 C   0  0
   12.1218    9.6542    0.0000 C   0  0
   11.3930    9.6542    0.0000 C   0  0
   10.6642   10.0716    0.0000 C   0  0
    9.9354    9.6542    0.0000 C   0  0
    9.2067   10.0716    0.0000 C   0  0
    8.4779    9.6542    0.0000 C   0  0
    7.7491   10.0716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010800

> <Synonyms>
LMGL03010800

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010800

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23514

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7050    7.3934    0.0000 C   0  0
   19.9817    6.9770    0.0000 C   0  0  1  0  0  0
   19.2587    7.3934    0.0000 C   0  0
   18.5354    6.9770    0.0000 O   0  0
   17.8124    7.3934    0.0000 C   0  0
   17.8124    8.2291    0.0000 O   0  0
   19.5637    6.2539    0.0000 O   0  0
   18.8407    5.8360    0.0000 C   0  0
   18.8407    5.0000    0.0000 O   0  0
   18.1177    6.2539    0.0000 C   0  0
   17.0893    6.9770    0.0000 C   0  0
   20.7050    8.2284    0.0000 O   0  0
   21.2954    8.8189    0.0000 C   0  0
   21.2954    9.6540    0.0000 C   0  0
   22.0186    8.4013    0.0000 O   0  0
   17.3890    5.8360    0.0000 C   0  0
   16.6602    6.2539    0.0000 C   0  0
   15.9315    5.8360    0.0000 C   0  0
   15.2027    6.2539    0.0000 C   0  0
   14.4739    5.8360    0.0000 C   0  0
   13.7452    6.2539    0.0000 C   0  0
   13.0164    6.2539    0.0000 C   0  0
   12.2876    5.8360    0.0000 C   0  0
   11.5589    6.2539    0.0000 C   0  0
   10.8301    6.2539    0.0000 C   0  0
   10.1014    5.8360    0.0000 C   0  0
    9.3726    6.2539    0.0000 C   0  0
    8.6438    6.2539    0.0000 C   0  0
    7.9151    5.8360    0.0000 C   0  0
    7.1863    6.2539    0.0000 C   0  0
    6.4575    5.8360    0.0000 C   0  0
    5.7288    6.2539    0.0000 C   0  0
    5.0000    5.8360    0.0000 C   0  0
   16.3606    7.3934    0.0000 C   0  0
   15.6319    6.9770    0.0000 C   0  0
   14.9031    7.3934    0.0000 C   0  0
   14.1743    6.9770    0.0000 C   0  0
   13.4456    7.3934    0.0000 C   0  0
   12.7168    6.9770    0.0000 C   0  0
   11.9880    7.3934    0.0000 C   0  0
   11.2593    7.3934    0.0000 C   0  0
   10.5305    6.9770    0.0000 C   0  0
    9.8017    7.3934    0.0000 C   0  0
    9.0730    6.9770    0.0000 C   0  0
    8.3442    7.3934    0.0000 C   0  0
    7.6155    6.9770    0.0000 C   0  0
    6.8867    7.3934    0.0000 C   0  0
   20.5672   10.0715    0.0000 C   0  0
   19.8385    9.6541    0.0000 C   0  0
   19.1097   10.0715    0.0000 C   0  0
   18.3809   10.0715    0.0000 C   0  0
   17.6522    9.6541    0.0000 C   0  0
   16.9234   10.0715    0.0000 C   0  0
   16.1946   10.0715    0.0000 C   0  0
   15.4659    9.6541    0.0000 C   0  0
   14.7371   10.0715    0.0000 C   0  0
   14.0083   10.0715    0.0000 C   0  0
   13.2796    9.6541    0.0000 C   0  0
   12.5508   10.0715    0.0000 C   0  0
   11.8220   10.0715    0.0000 C   0  0
   11.0933    9.6541    0.0000 C   0  0
   10.3645   10.0715    0.0000 C   0  0
    9.6358    9.6541    0.0000 C   0  0
    8.9070   10.0715    0.0000 C   0  0
    8.1782    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010802

> <Synonyms>
LMGL03010802

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010802

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23515

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6371    7.3830    0.0000 C   0  0
   19.9170    6.9684    0.0000 C   0  0  1  0  0  0
   19.1971    7.3830    0.0000 C   0  0
   18.4769    6.9684    0.0000 O   0  0
   17.7570    7.3830    0.0000 C   0  0
   17.7570    8.2152    0.0000 O   0  0
   19.5008    6.2485    0.0000 O   0  0
   18.7809    5.8323    0.0000 C   0  0
   18.7809    5.0000    0.0000 O   0  0
   18.0610    6.2485    0.0000 C   0  0
   17.0371    6.9684    0.0000 C   0  0
   20.6371    8.2145    0.0000 O   0  0
   21.2250    8.8024    0.0000 C   0  0
   21.2250    9.6339    0.0000 C   0  0
   21.9450    8.3866    0.0000 O   0  0
   17.3355    5.8323    0.0000 C   0  0
   16.6099    6.2485    0.0000 C   0  0
   15.8842    5.8323    0.0000 C   0  0
   15.1586    6.2485    0.0000 C   0  0
   14.4330    5.8323    0.0000 C   0  0
   13.7074    6.2485    0.0000 C   0  0
   12.9818    5.8323    0.0000 C   0  0
   12.2562    6.2485    0.0000 C   0  0
   11.5305    5.8323    0.0000 C   0  0
   10.8049    5.8323    0.0000 C   0  0
   10.0793    6.2485    0.0000 C   0  0
    9.3537    5.8323    0.0000 C   0  0
    8.6281    5.8323    0.0000 C   0  0
    7.9025    6.2485    0.0000 C   0  0
    7.1768    5.8323    0.0000 C   0  0
    6.4512    6.2485    0.0000 C   0  0
    5.7256    5.8323    0.0000 C   0  0
    5.0000    6.2485    0.0000 C   0  0
   16.3115    7.3830    0.0000 C   0  0
   15.5859    6.9684    0.0000 C   0  0
   14.8603    7.3830    0.0000 C   0  0
   14.1347    6.9684    0.0000 C   0  0
   13.4091    7.3830    0.0000 C   0  0
   12.6835    6.9684    0.0000 C   0  0
   11.9579    7.3830    0.0000 C   0  0
   11.2322    6.9684    0.0000 C   0  0
   10.5066    7.3830    0.0000 C   0  0
    9.7810    6.9684    0.0000 C   0  0
    9.0554    7.3830    0.0000 C   0  0
    8.3298    6.9684    0.0000 C   0  0
    7.6042    7.3830    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3830    0.0000 C   0  0
   20.5000   10.0496    0.0000 C   0  0
   19.7743    9.6340    0.0000 C   0  0
   19.0487   10.0496    0.0000 C   0  0
   18.3231   10.0496    0.0000 C   0  0
   17.5975    9.6340    0.0000 C   0  0
   16.8719   10.0496    0.0000 C   0  0
   16.1463   10.0496    0.0000 C   0  0
   15.4207    9.6340    0.0000 C   0  0
   14.6950   10.0496    0.0000 C   0  0
   13.9694   10.0496    0.0000 C   0  0
   13.2438    9.6340    0.0000 C   0  0
   12.5182   10.0496    0.0000 C   0  0
   11.7926   10.0496    0.0000 C   0  0
   11.0670    9.6340    0.0000 C   0  0
   10.3413   10.0496    0.0000 C   0  0
    9.6157    9.6340    0.0000 C   0  0
    8.8901   10.0496    0.0000 C   0  0
    8.1645    9.6340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010803

> <Synonyms>
LMGL03010803

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010803

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23516

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6369    7.3830    0.0000 C   0  0
   19.9167    6.9684    0.0000 C   0  0  1  0  0  0
   19.1969    7.3830    0.0000 C   0  0
   18.4767    6.9684    0.0000 O   0  0
   17.7569    7.3830    0.0000 C   0  0
   17.7569    8.2151    0.0000 O   0  0
   19.5006    6.2484    0.0000 O   0  0
   18.7807    5.8323    0.0000 C   0  0
   18.7807    5.0000    0.0000 O   0  0
   18.0608    6.2484    0.0000 C   0  0
   17.0369    6.9684    0.0000 C   0  0
   20.6369    8.2144    0.0000 O   0  0
   21.2248    8.8024    0.0000 C   0  0
   21.2248    9.6338    0.0000 C   0  0
   21.9448    8.3866    0.0000 O   0  0
   17.3353    5.8323    0.0000 C   0  0
   16.6097    6.2484    0.0000 C   0  0
   15.8841    5.8323    0.0000 C   0  0
   15.1585    6.2484    0.0000 C   0  0
   14.4329    5.8323    0.0000 C   0  0
   13.7073    6.2484    0.0000 C   0  0
   12.9817    5.8323    0.0000 C   0  0
   12.2561    6.2484    0.0000 C   0  0
   11.5305    5.8323    0.0000 C   0  0
   10.8048    5.8323    0.0000 C   0  0
   10.0792    6.2484    0.0000 C   0  0
    9.3536    5.8323    0.0000 C   0  0
    8.6280    6.2484    0.0000 C   0  0
    7.9024    5.8323    0.0000 C   0  0
    7.1768    6.2484    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2484    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   16.3114    7.3830    0.0000 C   0  0
   15.5858    6.9684    0.0000 C   0  0
   14.8602    7.3830    0.0000 C   0  0
   14.1346    6.9684    0.0000 C   0  0
   13.4090    7.3830    0.0000 C   0  0
   12.6834    6.9684    0.0000 C   0  0
   11.9578    7.3830    0.0000 C   0  0
   11.2322    7.3830    0.0000 C   0  0
   10.5065    6.9684    0.0000 C   0  0
    9.7809    7.3830    0.0000 C   0  0
    9.0553    6.9684    0.0000 C   0  0
    8.3297    7.3830    0.0000 C   0  0
    7.6041    6.9684    0.0000 C   0  0
    6.8785    7.3830    0.0000 C   0  0
    6.1529    6.9684    0.0000 C   0  0
   20.4998   10.0495    0.0000 C   0  0
   19.7741    9.6339    0.0000 C   0  0
   19.0485   10.0495    0.0000 C   0  0
   18.3229   10.0495    0.0000 C   0  0
   17.5973    9.6339    0.0000 C   0  0
   16.8717   10.0495    0.0000 C   0  0
   16.1461   10.0495    0.0000 C   0  0
   15.4205    9.6339    0.0000 C   0  0
   14.6949   10.0495    0.0000 C   0  0
   13.9693   10.0495    0.0000 C   0  0
   13.2437    9.6339    0.0000 C   0  0
   12.5181   10.0495    0.0000 C   0  0
   11.7925   10.0495    0.0000 C   0  0
   11.0669    9.6339    0.0000 C   0  0
   10.3413   10.0495    0.0000 C   0  0
    9.6157    9.6339    0.0000 C   0  0
    8.8901   10.0495    0.0000 C   0  0
    8.1644    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010804

> <Synonyms>
LMGL03010804

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010804

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23517

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6367    7.3830    0.0000 C   0  0
   19.9165    6.9684    0.0000 C   0  0  1  0  0  0
   19.1967    7.3830    0.0000 C   0  0
   18.4765    6.9684    0.0000 O   0  0
   17.7567    7.3830    0.0000 C   0  0
   17.7567    8.2151    0.0000 O   0  0
   19.5004    6.2484    0.0000 O   0  0
   18.7805    5.8323    0.0000 C   0  0
   18.7805    5.0000    0.0000 O   0  0
   18.0606    6.2484    0.0000 C   0  0
   17.0367    6.9684    0.0000 C   0  0
   20.6367    8.2144    0.0000 O   0  0
   21.2245    8.8023    0.0000 C   0  0
   21.2245    9.6337    0.0000 C   0  0
   21.9446    8.3865    0.0000 O   0  0
   17.3351    5.8323    0.0000 C   0  0
   16.6095    6.2484    0.0000 C   0  0
   15.8839    5.8323    0.0000 C   0  0
   15.1583    6.2484    0.0000 C   0  0
   14.4327    5.8323    0.0000 C   0  0
   13.7072    6.2484    0.0000 C   0  0
   12.9816    5.8323    0.0000 C   0  0
   12.2560    6.2484    0.0000 C   0  0
   11.5304    5.8323    0.0000 C   0  0
   10.8048    6.2484    0.0000 C   0  0
   10.0792    5.8323    0.0000 C   0  0
    9.3536    6.2484    0.0000 C   0  0
    8.6280    5.8323    0.0000 C   0  0
    7.9024    6.2484    0.0000 C   0  0
    7.1768    5.8323    0.0000 C   0  0
    6.4512    6.2484    0.0000 C   0  0
    5.7256    5.8323    0.0000 C   0  0
    5.0000    6.2484    0.0000 C   0  0
   16.3112    7.3830    0.0000 C   0  0
   15.5856    6.9684    0.0000 C   0  0
   14.8600    7.3830    0.0000 C   0  0
   14.1344    6.9684    0.0000 C   0  0
   13.4089    7.3830    0.0000 C   0  0
   12.6833    6.9684    0.0000 C   0  0
   11.9577    7.3830    0.0000 C   0  0
   11.2321    7.3830    0.0000 C   0  0
   10.5065    6.9684    0.0000 C   0  0
    9.7809    7.3830    0.0000 C   0  0
    9.0553    7.3830    0.0000 C   0  0
    8.3297    6.9684    0.0000 C   0  0
    7.6041    7.3830    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3830    0.0000 C   0  0
   20.4995   10.0494    0.0000 C   0  0
   19.7739    9.6338    0.0000 C   0  0
   19.0483   10.0494    0.0000 C   0  0
   18.3228   10.0494    0.0000 C   0  0
   17.5972    9.6338    0.0000 C   0  0
   16.8716   10.0494    0.0000 C   0  0
   16.1460   10.0494    0.0000 C   0  0
   15.4204    9.6338    0.0000 C   0  0
   14.6948   10.0494    0.0000 C   0  0
   13.9692   10.0494    0.0000 C   0  0
   13.2436    9.6338    0.0000 C   0  0
   12.5180   10.0494    0.0000 C   0  0
   11.7924   10.0494    0.0000 C   0  0
   11.0668    9.6338    0.0000 C   0  0
   10.3412   10.0494    0.0000 C   0  0
    9.6156    9.6338    0.0000 C   0  0
    8.8900   10.0494    0.0000 C   0  0
    8.1644    9.6338    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010805

> <Synonyms>
LMGL03010805

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010805

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23518

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1483    7.3734    0.0000 C   0  0
   19.4311    6.9605    0.0000 C   0  0  1  0  0  0
   18.7141    7.3734    0.0000 C   0  0
   17.9969    6.9605    0.0000 O   0  0
   17.2799    7.3734    0.0000 C   0  0
   17.2799    8.2022    0.0000 O   0  0
   19.0166    6.2434    0.0000 O   0  0
   18.2996    5.8290    0.0000 C   0  0
   18.2996    5.0000    0.0000 O   0  0
   17.5826    6.2434    0.0000 C   0  0
   16.5628    6.9605    0.0000 C   0  0
   20.1483    8.2015    0.0000 O   0  0
   20.7338    8.7871    0.0000 C   0  0
   20.7338    9.6151    0.0000 C   0  0
   21.4510    8.3729    0.0000 O   0  0
   16.8600    5.8290    0.0000 C   0  0
   16.1374    6.2434    0.0000 C   0  0
   15.4147    5.8290    0.0000 C   0  0
   14.6920    6.2434    0.0000 C   0  0
   13.9693    5.8290    0.0000 C   0  0
   13.2466    6.2434    0.0000 C   0  0
   12.5239    5.8290    0.0000 C   0  0
   11.8013    6.2434    0.0000 C   0  0
   11.0786    5.8290    0.0000 C   0  0
   10.3559    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4652    6.2434    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.8403    7.3734    0.0000 C   0  0
   15.1176    6.9605    0.0000 C   0  0
   14.3949    7.3734    0.0000 C   0  0
   13.6722    6.9605    0.0000 C   0  0
   12.9495    7.3734    0.0000 C   0  0
   12.2268    6.9605    0.0000 C   0  0
   11.5042    7.3734    0.0000 C   0  0
   10.7815    6.9605    0.0000 C   0  0
   10.0588    7.3734    0.0000 C   0  0
    9.3361    6.9605    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9605    0.0000 C   0  0
    7.1681    7.3734    0.0000 C   0  0
    6.4454    6.9605    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9605    0.0000 C   0  0
   20.0117   10.0292    0.0000 C   0  0
   19.2891    9.6152    0.0000 C   0  0
   18.5664   10.0292    0.0000 C   0  0
   17.8437   10.0292    0.0000 C   0  0
   17.1210    9.6152    0.0000 C   0  0
   16.3983   10.0292    0.0000 C   0  0
   15.6756   10.0292    0.0000 C   0  0
   14.9530    9.6152    0.0000 C   0  0
   14.2303   10.0292    0.0000 C   0  0
   13.5076   10.0292    0.0000 C   0  0
   12.7849    9.6152    0.0000 C   0  0
   12.0622   10.0292    0.0000 C   0  0
   11.3395   10.0292    0.0000 C   0  0
   10.6169    9.6152    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715    9.6152    0.0000 C   0  0
    8.4488   10.0292    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010806

> <Synonyms>
LMGL03010806

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010806

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23519

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2762    7.3935    0.0000 C   0  0
   19.5529    6.9770    0.0000 C   0  0  1  0  0  0
   18.8299    7.3935    0.0000 C   0  0
   18.1066    6.9770    0.0000 O   0  0
   17.3836    7.3935    0.0000 C   0  0
   17.3836    8.2292    0.0000 O   0  0
   19.1350    6.2539    0.0000 O   0  0
   18.4119    5.8360    0.0000 C   0  0
   18.4119    5.0000    0.0000 O   0  0
   17.6889    6.2539    0.0000 C   0  0
   16.6605    6.9770    0.0000 C   0  0
   20.2762    8.2285    0.0000 O   0  0
   20.8667    8.8190    0.0000 C   0  0
   20.8667    9.6541    0.0000 C   0  0
   21.5899    8.4014    0.0000 O   0  0
   16.9602    5.8360    0.0000 C   0  0
   16.2314    6.2539    0.0000 C   0  0
   15.5026    5.8360    0.0000 C   0  0
   14.7738    6.2539    0.0000 C   0  0
   14.0450    5.8360    0.0000 C   0  0
   13.3162    6.2539    0.0000 C   0  0
   12.5875    5.8360    0.0000 C   0  0
   11.8587    5.8360    0.0000 C   0  0
   11.1299    6.2539    0.0000 C   0  0
   10.4011    5.8360    0.0000 C   0  0
    9.6723    5.8360    0.0000 C   0  0
    8.9435    6.2539    0.0000 C   0  0
    8.2148    5.8360    0.0000 C   0  0
    7.4860    5.8360    0.0000 C   0  0
    6.7572    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.9318    7.3935    0.0000 C   0  0
   15.2030    6.9770    0.0000 C   0  0
   14.4742    7.3935    0.0000 C   0  0
   13.7454    6.9770    0.0000 C   0  0
   13.0166    7.3935    0.0000 C   0  0
   12.2878    6.9770    0.0000 C   0  0
   11.5591    7.3935    0.0000 C   0  0
   10.8303    7.3935    0.0000 C   0  0
   10.1015    6.9770    0.0000 C   0  0
    9.3727    7.3935    0.0000 C   0  0
    8.6439    6.9770    0.0000 C   0  0
    7.9151    7.3935    0.0000 C   0  0
    7.1864    6.9770    0.0000 C   0  0
    6.4576    7.3935    0.0000 C   0  0
    5.7288    6.9770    0.0000 C   0  0
    5.0000    7.3935    0.0000 C   0  0
   20.1385   10.0716    0.0000 C   0  0
   19.4097    9.6542    0.0000 C   0  0
   18.6809   10.0716    0.0000 C   0  0
   17.9521   10.0716    0.0000 C   0  0
   17.2233    9.6542    0.0000 C   0  0
   16.4946   10.0716    0.0000 C   0  0
   15.7658   10.0716    0.0000 C   0  0
   15.0370    9.6542    0.0000 C   0  0
   14.3082   10.0716    0.0000 C   0  0
   13.5794   10.0716    0.0000 C   0  0
   12.8506    9.6542    0.0000 C   0  0
   12.1218   10.0716    0.0000 C   0  0
   11.3931   10.0716    0.0000 C   0  0
   10.6643    9.6542    0.0000 C   0  0
    9.9355   10.0716    0.0000 C   0  0
    9.2067    9.6542    0.0000 C   0  0
    8.4779   10.0716    0.0000 C   0  0
    7.7491    9.6542    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010807

> <Synonyms>
LMGL03010807

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010807

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23520

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7051    7.3934    0.0000 C   0  0
   19.9818    6.9770    0.0000 C   0  0  1  0  0  0
   19.2588    7.3934    0.0000 C   0  0
   18.5355    6.9770    0.0000 O   0  0
   17.8125    7.3934    0.0000 C   0  0
   17.8125    8.2292    0.0000 O   0  0
   19.5639    6.2539    0.0000 O   0  0
   18.8408    5.8360    0.0000 C   0  0
   18.8408    5.0000    0.0000 O   0  0
   18.1178    6.2539    0.0000 C   0  0
   17.0894    6.9770    0.0000 C   0  0
   20.7051    8.2285    0.0000 O   0  0
   21.2955    8.8190    0.0000 C   0  0
   21.2955    9.6540    0.0000 C   0  0
   22.0187    8.4013    0.0000 O   0  0
   17.3891    5.8360    0.0000 C   0  0
   16.6603    6.2539    0.0000 C   0  0
   15.9316    5.8360    0.0000 C   0  0
   15.2028    6.2539    0.0000 C   0  0
   14.4740    5.8360    0.0000 C   0  0
   13.7453    6.2539    0.0000 C   0  0
   13.0165    6.2539    0.0000 C   0  0
   12.2877    5.8360    0.0000 C   0  0
   11.5589    6.2539    0.0000 C   0  0
   10.8302    6.2539    0.0000 C   0  0
   10.1014    5.8360    0.0000 C   0  0
    9.3726    6.2539    0.0000 C   0  0
    8.6439    6.2539    0.0000 C   0  0
    7.9151    5.8360    0.0000 C   0  0
    7.1863    6.2539    0.0000 C   0  0
    6.4575    5.8360    0.0000 C   0  0
    5.7288    6.2539    0.0000 C   0  0
    5.0000    5.8360    0.0000 C   0  0
   16.3607    7.3934    0.0000 C   0  0
   15.6320    6.9770    0.0000 C   0  0
   14.9032    7.3934    0.0000 C   0  0
   14.1744    6.9770    0.0000 C   0  0
   13.4456    7.3934    0.0000 C   0  0
   12.7169    6.9770    0.0000 C   0  0
   11.9881    7.3934    0.0000 C   0  0
   11.2593    6.9770    0.0000 C   0  0
   10.5306    7.3934    0.0000 C   0  0
    9.8018    6.9770    0.0000 C   0  0
    9.0730    7.3934    0.0000 C   0  0
    8.3442    6.9770    0.0000 C   0  0
    7.6155    7.3934    0.0000 C   0  0
    6.8867    6.9770    0.0000 C   0  0
   20.5674   10.0715    0.0000 C   0  0
   19.8386    9.6541    0.0000 C   0  0
   19.1098   10.0715    0.0000 C   0  0
   18.3810   10.0715    0.0000 C   0  0
   17.6523    9.6541    0.0000 C   0  0
   16.9235   10.0715    0.0000 C   0  0
   16.1947   10.0715    0.0000 C   0  0
   15.4660    9.6541    0.0000 C   0  0
   14.7372   10.0715    0.0000 C   0  0
   14.0084   10.0715    0.0000 C   0  0
   13.2796    9.6541    0.0000 C   0  0
   12.5509   10.0715    0.0000 C   0  0
   11.8221   10.0715    0.0000 C   0  0
   11.0933    9.6541    0.0000 C   0  0
   10.3646   10.0715    0.0000 C   0  0
    9.6358   10.0715    0.0000 C   0  0
    8.9070    9.6541    0.0000 C   0  0
    8.1783   10.0715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010809

> <Synonyms>
LMGL03010809

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010809

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23521

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7049    7.3934    0.0000 C   0  0
   19.9816    6.9770    0.0000 C   0  0  1  0  0  0
   19.2586    7.3934    0.0000 C   0  0
   18.5353    6.9770    0.0000 O   0  0
   17.8123    7.3934    0.0000 C   0  0
   17.8123    8.2291    0.0000 O   0  0
   19.5637    6.2539    0.0000 O   0  0
   18.8406    5.8359    0.0000 C   0  0
   18.8406    5.0000    0.0000 O   0  0
   18.1176    6.2539    0.0000 C   0  0
   17.0892    6.9770    0.0000 C   0  0
   20.7049    8.2284    0.0000 O   0  0
   21.2953    8.8189    0.0000 C   0  0
   21.2953    9.6539    0.0000 C   0  0
   22.0185    8.4013    0.0000 O   0  0
   17.3889    5.8359    0.0000 C   0  0
   16.6602    6.2539    0.0000 C   0  0
   15.9314    5.8359    0.0000 C   0  0
   15.2027    6.2539    0.0000 C   0  0
   14.4739    5.8359    0.0000 C   0  0
   13.7451    6.2539    0.0000 C   0  0
   13.0164    5.8359    0.0000 C   0  0
   12.2876    6.2539    0.0000 C   0  0
   11.5588    5.8359    0.0000 C   0  0
   10.8301    5.8359    0.0000 C   0  0
   10.1013    6.2539    0.0000 C   0  0
    9.3726    5.8359    0.0000 C   0  0
    8.6438    5.8359    0.0000 C   0  0
    7.9150    6.2539    0.0000 C   0  0
    7.1863    5.8359    0.0000 C   0  0
    6.4575    6.2539    0.0000 C   0  0
    5.7288    5.8359    0.0000 C   0  0
    5.0000    6.2539    0.0000 C   0  0
   16.3606    7.3934    0.0000 C   0  0
   15.6318    6.9770    0.0000 C   0  0
   14.9031    7.3934    0.0000 C   0  0
   14.1743    6.9770    0.0000 C   0  0
   13.4455    7.3934    0.0000 C   0  0
   12.7168    6.9770    0.0000 C   0  0
   11.9880    7.3934    0.0000 C   0  0
   11.2592    7.3934    0.0000 C   0  0
   10.5305    6.9770    0.0000 C   0  0
    9.8017    7.3934    0.0000 C   0  0
    9.0730    6.9770    0.0000 C   0  0
    8.3442    7.3934    0.0000 C   0  0
    7.6154    6.9770    0.0000 C   0  0
    6.8867    7.3934    0.0000 C   0  0
   20.5671   10.0715    0.0000 C   0  0
   19.8384    9.6540    0.0000 C   0  0
   19.1096   10.0715    0.0000 C   0  0
   18.3809   10.0715    0.0000 C   0  0
   17.6521    9.6540    0.0000 C   0  0
   16.9233   10.0715    0.0000 C   0  0
   16.1946   10.0715    0.0000 C   0  0
   15.4658    9.6540    0.0000 C   0  0
   14.7371   10.0715    0.0000 C   0  0
   14.0083   10.0715    0.0000 C   0  0
   13.2795    9.6540    0.0000 C   0  0
   12.5508   10.0715    0.0000 C   0  0
   11.8220   10.0715    0.0000 C   0  0
   11.0933    9.6540    0.0000 C   0  0
   10.3645   10.0715    0.0000 C   0  0
    9.6357   10.0715    0.0000 C   0  0
    8.9070    9.6540    0.0000 C   0  0
    8.1782   10.0715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010810

> <Synonyms>
LMGL03010810

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010810

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23522

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6371    7.3830    0.0000 C   0  0
   19.9169    6.9684    0.0000 C   0  0  1  0  0  0
   19.1970    7.3830    0.0000 C   0  0
   18.4768    6.9684    0.0000 O   0  0
   17.7570    7.3830    0.0000 C   0  0
   17.7570    8.2152    0.0000 O   0  0
   19.5008    6.2485    0.0000 O   0  0
   18.7808    5.8323    0.0000 C   0  0
   18.7808    5.0000    0.0000 O   0  0
   18.0609    6.2485    0.0000 C   0  0
   17.0370    6.9684    0.0000 C   0  0
   20.6371    8.2145    0.0000 O   0  0
   21.2249    8.8024    0.0000 C   0  0
   21.2249    9.6338    0.0000 C   0  0
   21.9450    8.3866    0.0000 O   0  0
   17.3354    5.8323    0.0000 C   0  0
   16.6098    6.2485    0.0000 C   0  0
   15.8842    5.8323    0.0000 C   0  0
   15.1586    6.2485    0.0000 C   0  0
   14.4330    5.8323    0.0000 C   0  0
   13.7074    6.2485    0.0000 C   0  0
   12.9817    5.8323    0.0000 C   0  0
   12.2561    6.2485    0.0000 C   0  0
   11.5305    5.8323    0.0000 C   0  0
   10.8049    5.8323    0.0000 C   0  0
   10.0793    6.2485    0.0000 C   0  0
    9.3537    5.8323    0.0000 C   0  0
    8.6281    6.2485    0.0000 C   0  0
    7.9025    5.8323    0.0000 C   0  0
    7.1768    6.2485    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2485    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   16.3115    7.3830    0.0000 C   0  0
   15.5859    6.9684    0.0000 C   0  0
   14.8603    7.3830    0.0000 C   0  0
   14.1347    6.9684    0.0000 C   0  0
   13.4090    7.3830    0.0000 C   0  0
   12.6834    6.9684    0.0000 C   0  0
   11.9578    7.3830    0.0000 C   0  0
   11.2322    6.9684    0.0000 C   0  0
   10.5066    7.3830    0.0000 C   0  0
    9.7810    6.9684    0.0000 C   0  0
    9.0554    7.3830    0.0000 C   0  0
    8.3298    6.9684    0.0000 C   0  0
    7.6041    7.3830    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3830    0.0000 C   0  0
   20.4999   10.0496    0.0000 C   0  0
   19.7743    9.6339    0.0000 C   0  0
   19.0487   10.0496    0.0000 C   0  0
   18.3231   10.0496    0.0000 C   0  0
   17.5974    9.6339    0.0000 C   0  0
   16.8718   10.0496    0.0000 C   0  0
   16.1462   10.0496    0.0000 C   0  0
   15.4206    9.6339    0.0000 C   0  0
   14.6950   10.0496    0.0000 C   0  0
   13.9694   10.0496    0.0000 C   0  0
   13.2438    9.6339    0.0000 C   0  0
   12.5182   10.0496    0.0000 C   0  0
   11.7925   10.0496    0.0000 C   0  0
   11.0669    9.6339    0.0000 C   0  0
   10.3413   10.0496    0.0000 C   0  0
    9.6157   10.0496    0.0000 C   0  0
    8.8901    9.6339    0.0000 C   0  0
    8.1645   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010811

> <Synonyms>
LMGL03010811

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010811

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23523

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6368    7.3830    0.0000 C   0  0
   19.9167    6.9684    0.0000 C   0  0  1  0  0  0
   19.1968    7.3830    0.0000 C   0  0
   18.4767    6.9684    0.0000 O   0  0
   17.7568    7.3830    0.0000 C   0  0
   17.7568    8.2151    0.0000 O   0  0
   19.5006    6.2484    0.0000 O   0  0
   18.7806    5.8323    0.0000 C   0  0
   18.7806    5.0000    0.0000 O   0  0
   18.0607    6.2484    0.0000 C   0  0
   17.0368    6.9684    0.0000 C   0  0
   20.6368    8.2144    0.0000 O   0  0
   21.2247    8.8024    0.0000 C   0  0
   21.2247    9.6338    0.0000 C   0  0
   21.9447    8.3865    0.0000 O   0  0
   17.3352    5.8323    0.0000 C   0  0
   16.6096    6.2484    0.0000 C   0  0
   15.8840    5.8323    0.0000 C   0  0
   15.1584    6.2484    0.0000 C   0  0
   14.4328    5.8323    0.0000 C   0  0
   13.7072    6.2484    0.0000 C   0  0
   12.9816    5.8323    0.0000 C   0  0
   12.2560    6.2484    0.0000 C   0  0
   11.5304    5.8323    0.0000 C   0  0
   10.8048    6.2484    0.0000 C   0  0
   10.0792    5.8323    0.0000 C   0  0
    9.3536    6.2484    0.0000 C   0  0
    8.6280    5.8323    0.0000 C   0  0
    7.9024    6.2484    0.0000 C   0  0
    7.1768    5.8323    0.0000 C   0  0
    6.4512    6.2484    0.0000 C   0  0
    5.7256    5.8323    0.0000 C   0  0
    5.0000    6.2484    0.0000 C   0  0
   16.3113    7.3830    0.0000 C   0  0
   15.5857    6.9684    0.0000 C   0  0
   14.8601    7.3830    0.0000 C   0  0
   14.1345    6.9684    0.0000 C   0  0
   13.4089    7.3830    0.0000 C   0  0
   12.6833    6.9684    0.0000 C   0  0
   11.9577    7.3830    0.0000 C   0  0
   11.2321    7.3830    0.0000 C   0  0
   10.5065    6.9684    0.0000 C   0  0
    9.7809    7.3830    0.0000 C   0  0
    9.0553    6.9684    0.0000 C   0  0
    8.3297    7.3830    0.0000 C   0  0
    7.6041    6.9684    0.0000 C   0  0
    6.8785    7.3830    0.0000 C   0  0
    6.1529    6.9684    0.0000 C   0  0
   20.4997   10.0495    0.0000 C   0  0
   19.7741    9.6339    0.0000 C   0  0
   19.0485   10.0495    0.0000 C   0  0
   18.3229   10.0495    0.0000 C   0  0
   17.5973    9.6339    0.0000 C   0  0
   16.8717   10.0495    0.0000 C   0  0
   16.1461   10.0495    0.0000 C   0  0
   15.4205    9.6339    0.0000 C   0  0
   14.6949   10.0495    0.0000 C   0  0
   13.9693   10.0495    0.0000 C   0  0
   13.2437    9.6339    0.0000 C   0  0
   12.5181   10.0495    0.0000 C   0  0
   11.7924   10.0495    0.0000 C   0  0
   11.0668    9.6339    0.0000 C   0  0
   10.3412   10.0495    0.0000 C   0  0
    9.6156   10.0495    0.0000 C   0  0
    8.8900    9.6339    0.0000 C   0  0
    8.1644   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010812

> <Synonyms>
LMGL03010812

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010812

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23524

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.9451    7.3884    0.0000 C   0  0
   19.2233    6.9729    0.0000 C   0  0  1  0  0  0
   18.5018    7.3884    0.0000 C   0  0
   17.7800    6.9729    0.0000 O   0  0
   17.0585    7.3884    0.0000 C   0  0
   17.0585    8.2224    0.0000 O   0  0
   18.8063    6.2513    0.0000 O   0  0
   18.0847    5.8342    0.0000 C   0  0
   18.0847    5.0000    0.0000 O   0  0
   17.3632    6.2513    0.0000 C   0  0
   16.3369    6.9729    0.0000 C   0  0
   19.9451    8.2217    0.0000 O   0  0
   20.5343    8.8110    0.0000 C   0  0
   20.5343    9.6443    0.0000 C   0  0
   21.2560    8.3942    0.0000 O   0  0
   16.6360    5.8342    0.0000 C   0  0
   15.9088    6.2513    0.0000 C   0  0
   15.1815    5.8342    0.0000 C   0  0
   14.4543    6.2513    0.0000 C   0  0
   13.7270    5.8342    0.0000 C   0  0
   12.9998    6.2513    0.0000 C   0  0
   12.2725    5.8342    0.0000 C   0  0
   11.5453    6.2513    0.0000 C   0  0
   10.8180    5.8342    0.0000 C   0  0
   10.0908    6.2513    0.0000 C   0  0
    9.3635    5.8342    0.0000 C   0  0
    8.6363    6.2513    0.0000 C   0  0
    7.9090    5.8342    0.0000 C   0  0
    7.1818    6.2513    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   15.6098    7.3884    0.0000 C   0  0
   14.8825    6.9729    0.0000 C   0  0
   14.1553    7.3884    0.0000 C   0  0
   13.4280    6.9729    0.0000 C   0  0
   12.7008    7.3884    0.0000 C   0  0
   11.9735    6.9729    0.0000 C   0  0
   11.2463    7.3884    0.0000 C   0  0
   10.5190    7.3884    0.0000 C   0  0
    9.7918    6.9729    0.0000 C   0  0
    9.0645    7.3884    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6100    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
    6.1555    6.9729    0.0000 C   0  0
    5.4283    7.3884    0.0000 C   0  0
   19.8076   10.0610    0.0000 C   0  0
   19.0804    9.6444    0.0000 C   0  0
   18.3531   10.0610    0.0000 C   0  0
   17.6259   10.0610    0.0000 C   0  0
   16.8986    9.6444    0.0000 C   0  0
   16.1714   10.0610    0.0000 C   0  0
   15.4441   10.0610    0.0000 C   0  0
   14.7169    9.6444    0.0000 C   0  0
   13.9896   10.0610    0.0000 C   0  0
   13.2624   10.0610    0.0000 C   0  0
   12.5351    9.6444    0.0000 C   0  0
   11.8079   10.0610    0.0000 C   0  0
   11.0806   10.0610    0.0000 C   0  0
   10.3534    9.6444    0.0000 C   0  0
    9.6261   10.0610    0.0000 C   0  0
    8.8989   10.0610    0.0000 C   0  0
    8.1716    9.6444    0.0000 C   0  0
    7.4444   10.0610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010813

> <Synonyms>
LMGL03010813

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010813

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23525

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2764    7.3935    0.0000 C   0  0
   19.5531    6.9770    0.0000 C   0  0  1  0  0  0
   18.8300    7.3935    0.0000 C   0  0
   18.1067    6.9770    0.0000 O   0  0
   17.3837    7.3935    0.0000 C   0  0
   17.3837    8.2293    0.0000 O   0  0
   19.1351    6.2539    0.0000 O   0  0
   18.4120    5.8360    0.0000 C   0  0
   18.4120    5.0000    0.0000 O   0  0
   17.6890    6.2539    0.0000 C   0  0
   16.6606    6.9770    0.0000 C   0  0
   20.2764    8.2285    0.0000 O   0  0
   20.8668    8.8191    0.0000 C   0  0
   20.8668    9.6541    0.0000 C   0  0
   21.5900    8.4014    0.0000 O   0  0
   16.9603    5.8360    0.0000 C   0  0
   16.2315    6.2539    0.0000 C   0  0
   15.5027    5.8360    0.0000 C   0  0
   14.7739    6.2539    0.0000 C   0  0
   14.0451    5.8360    0.0000 C   0  0
   13.3163    6.2539    0.0000 C   0  0
   12.5875    5.8360    0.0000 C   0  0
   11.8587    5.8360    0.0000 C   0  0
   11.1299    6.2539    0.0000 C   0  0
   10.4012    5.8360    0.0000 C   0  0
    9.6724    5.8360    0.0000 C   0  0
    8.9436    6.2539    0.0000 C   0  0
    8.2148    5.8360    0.0000 C   0  0
    7.4860    5.8360    0.0000 C   0  0
    6.7572    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.9319    7.3935    0.0000 C   0  0
   15.2031    6.9770    0.0000 C   0  0
   14.4743    7.3935    0.0000 C   0  0
   13.7455    6.9770    0.0000 C   0  0
   13.0167    7.3935    0.0000 C   0  0
   12.2879    6.9770    0.0000 C   0  0
   11.5591    7.3935    0.0000 C   0  0
   10.8303    6.9770    0.0000 C   0  0
   10.1015    7.3935    0.0000 C   0  0
    9.3728    6.9770    0.0000 C   0  0
    8.6440    7.3935    0.0000 C   0  0
    7.9152    6.9770    0.0000 C   0  0
    7.1864    7.3935    0.0000 C   0  0
    6.4576    6.9770    0.0000 C   0  0
    5.7288    7.3935    0.0000 C   0  0
    5.0000    6.9770    0.0000 C   0  0
   20.1386   10.0717    0.0000 C   0  0
   19.4098    9.6542    0.0000 C   0  0
   18.6810   10.0717    0.0000 C   0  0
   17.9522   10.0717    0.0000 C   0  0
   17.2235    9.6542    0.0000 C   0  0
   16.4947   10.0717    0.0000 C   0  0
   15.7659   10.0717    0.0000 C   0  0
   15.0371    9.6542    0.0000 C   0  0
   14.3083   10.0717    0.0000 C   0  0
   13.5795   10.0717    0.0000 C   0  0
   12.8507    9.6542    0.0000 C   0  0
   12.1219   10.0717    0.0000 C   0  0
   11.3931   10.0717    0.0000 C   0  0
   10.6643    9.6542    0.0000 C   0  0
    9.9355   10.0717    0.0000 C   0  0
    9.2067   10.0717    0.0000 C   0  0
    8.4780    9.6542    0.0000 C   0  0
    7.7492   10.0717    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010814

> <Synonyms>
LMGL03010814

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010814

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23526

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2762    7.3934    0.0000 C   0  0
   19.5529    6.9770    0.0000 C   0  0  1  0  0  0
   18.8298    7.3934    0.0000 C   0  0
   18.1065    6.9770    0.0000 O   0  0
   17.3835    7.3934    0.0000 C   0  0
   17.3835    8.2292    0.0000 O   0  0
   19.1349    6.2539    0.0000 O   0  0
   18.4118    5.8360    0.0000 C   0  0
   18.4118    5.0000    0.0000 O   0  0
   17.6888    6.2539    0.0000 C   0  0
   16.6604    6.9770    0.0000 C   0  0
   20.2762    8.2285    0.0000 O   0  0
   20.8666    8.8190    0.0000 C   0  0
   20.8666    9.6541    0.0000 C   0  0
   21.5898    8.4014    0.0000 O   0  0
   16.9601    5.8360    0.0000 C   0  0
   16.2313    6.2539    0.0000 C   0  0
   15.5026    5.8360    0.0000 C   0  0
   14.7738    6.2539    0.0000 C   0  0
   14.0450    5.8360    0.0000 C   0  0
   13.3162    6.2539    0.0000 C   0  0
   12.5874    5.8360    0.0000 C   0  0
   11.8586    5.8360    0.0000 C   0  0
   11.1299    6.2539    0.0000 C   0  0
   10.4011    5.8360    0.0000 C   0  0
    9.6723    5.8360    0.0000 C   0  0
    8.9435    6.2539    0.0000 C   0  0
    8.2147    5.8360    0.0000 C   0  0
    7.4860    6.2539    0.0000 C   0  0
    6.7572    5.8360    0.0000 C   0  0
    6.0284    6.2539    0.0000 C   0  0
   15.9317    7.3934    0.0000 C   0  0
   15.2029    6.9770    0.0000 C   0  0
   14.4742    7.3934    0.0000 C   0  0
   13.7454    6.9770    0.0000 C   0  0
   13.0166    7.3934    0.0000 C   0  0
   12.2878    6.9770    0.0000 C   0  0
   11.5590    7.3934    0.0000 C   0  0
   10.8303    7.3934    0.0000 C   0  0
   10.1015    6.9770    0.0000 C   0  0
    9.3727    7.3934    0.0000 C   0  0
    8.6439    6.9770    0.0000 C   0  0
    7.9151    7.3934    0.0000 C   0  0
    7.1863    6.9770    0.0000 C   0  0
    6.4576    7.3934    0.0000 C   0  0
    5.7288    6.9770    0.0000 C   0  0
    5.0000    7.3934    0.0000 C   0  0
   20.1384   10.0716    0.0000 C   0  0
   19.4096    9.6542    0.0000 C   0  0
   18.6808   10.0716    0.0000 C   0  0
   17.9521   10.0716    0.0000 C   0  0
   17.2233    9.6542    0.0000 C   0  0
   16.4945   10.0716    0.0000 C   0  0
   15.7657   10.0716    0.0000 C   0  0
   15.0369    9.6542    0.0000 C   0  0
   14.3082   10.0716    0.0000 C   0  0
   13.5794   10.0716    0.0000 C   0  0
   12.8506    9.6542    0.0000 C   0  0
   12.1218   10.0716    0.0000 C   0  0
   11.3930   10.0716    0.0000 C   0  0
   10.6643    9.6542    0.0000 C   0  0
    9.9355   10.0716    0.0000 C   0  0
    9.2067   10.0716    0.0000 C   0  0
    8.4779    9.6542    0.0000 C   0  0
    7.7491   10.0716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010815

> <Synonyms>
LMGL03010815

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010815

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23527

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5110    7.3638    0.0000 C   0  0
   19.7966    6.9526    0.0000 C   0  0  1  0  0  0
   19.0825    7.3638    0.0000 C   0  0
   18.3682    6.9526    0.0000 O   0  0
   17.6541    7.3638    0.0000 C   0  0
   17.6541    8.1892    0.0000 O   0  0
   19.3838    6.2384    0.0000 O   0  0
   18.6697    5.8256    0.0000 C   0  0
   18.6697    5.0000    0.0000 O   0  0
   17.9556    6.2384    0.0000 C   0  0
   16.9399    6.9526    0.0000 C   0  0
   20.5110    8.1885    0.0000 O   0  0
   21.0941    8.7718    0.0000 C   0  0
   21.0941    9.5965    0.0000 C   0  0
   21.8083    8.3593    0.0000 O   0  0
   17.2359    5.8256    0.0000 C   0  0
   16.5162    6.2384    0.0000 C   0  0
   15.7964    5.8256    0.0000 C   0  0
   15.0767    6.2384    0.0000 C   0  0
   14.3569    5.8256    0.0000 C   0  0
   13.6371    6.2384    0.0000 C   0  0
   12.9174    5.8256    0.0000 C   0  0
   12.1976    6.2384    0.0000 C   0  0
   11.4779    5.8256    0.0000 C   0  0
   10.7581    5.8256    0.0000 C   0  0
   10.0383    6.2384    0.0000 C   0  0
    9.3186    5.8256    0.0000 C   0  0
    8.5988    5.8256    0.0000 C   0  0
    7.8790    6.2384    0.0000 C   0  0
    7.1593    5.8256    0.0000 C   0  0
    6.4395    6.2384    0.0000 C   0  0
    5.7198    5.8256    0.0000 C   0  0
    5.0000    6.2384    0.0000 C   0  0
   16.2203    7.3638    0.0000 C   0  0
   15.5005    6.9526    0.0000 C   0  0
   14.7808    7.3638    0.0000 C   0  0
   14.0610    6.9526    0.0000 C   0  0
   13.3412    7.3638    0.0000 C   0  0
   12.6215    6.9526    0.0000 C   0  0
   11.9017    7.3638    0.0000 C   0  0
   11.1820    6.9526    0.0000 C   0  0
   10.4622    7.3638    0.0000 C   0  0
    9.7424    6.9526    0.0000 C   0  0
    9.0227    7.3638    0.0000 C   0  0
    8.3029    6.9526    0.0000 C   0  0
    7.5831    7.3638    0.0000 C   0  0
    6.8634    6.9526    0.0000 C   0  0
   20.3749   10.0088    0.0000 C   0  0
   19.6551    9.5966    0.0000 C   0  0
   18.9354   10.0088    0.0000 C   0  0
   18.2156    9.5966    0.0000 C   0  0
   17.4959   10.0088    0.0000 C   0  0
   16.7761    9.5966    0.0000 C   0  0
   16.0563   10.0088    0.0000 C   0  0
   15.3366    9.5966    0.0000 C   0  0
   14.6168   10.0088    0.0000 C   0  0
   13.8971    9.5966    0.0000 C   0  0
   13.1773   10.0088    0.0000 C   0  0
   12.4575    9.5966    0.0000 C   0  0
   11.7378   10.0088    0.0000 C   0  0
   11.0180    9.5966    0.0000 C   0  0
   10.2982   10.0088    0.0000 C   0  0
    9.5785    9.5966    0.0000 C   0  0
    8.8587   10.0088    0.0000 C   0  0
    8.1390    9.5966    0.0000 C   0  0
    7.4192   10.0088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010816

> <Synonyms>
LMGL03010816

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010816

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23528

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5107    7.3638    0.0000 C   0  0
   19.7964    6.9525    0.0000 C   0  0  1  0  0  0
   19.0823    7.3638    0.0000 C   0  0
   18.3680    6.9525    0.0000 O   0  0
   17.6539    7.3638    0.0000 C   0  0
   17.6539    8.1892    0.0000 O   0  0
   19.3836    6.2384    0.0000 O   0  0
   18.6695    5.8256    0.0000 C   0  0
   18.6695    5.0000    0.0000 O   0  0
   17.9554    6.2384    0.0000 C   0  0
   16.9398    6.9525    0.0000 C   0  0
   20.5107    8.1885    0.0000 O   0  0
   21.0938    8.7717    0.0000 C   0  0
   21.0938    9.5964    0.0000 C   0  0
   21.8081    8.3592    0.0000 O   0  0
   17.2358    5.8256    0.0000 C   0  0
   16.5160    6.2384    0.0000 C   0  0
   15.7963    5.8256    0.0000 C   0  0
   15.0765    6.2384    0.0000 C   0  0
   14.3568    5.8256    0.0000 C   0  0
   13.6370    6.2384    0.0000 C   0  0
   12.9173    5.8256    0.0000 C   0  0
   12.1975    6.2384    0.0000 C   0  0
   11.4778    5.8256    0.0000 C   0  0
   10.7580    5.8256    0.0000 C   0  0
   10.0383    6.2384    0.0000 C   0  0
    9.3185    5.8256    0.0000 C   0  0
    8.5988    6.2384    0.0000 C   0  0
    7.8790    5.8256    0.0000 C   0  0
    7.1593    6.2384    0.0000 C   0  0
    6.4395    5.8256    0.0000 C   0  0
    5.7198    6.2384    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   16.2201    7.3638    0.0000 C   0  0
   15.5004    6.9525    0.0000 C   0  0
   14.7806    7.3638    0.0000 C   0  0
   14.0609    6.9525    0.0000 C   0  0
   13.3411    7.3638    0.0000 C   0  0
   12.6214    6.9525    0.0000 C   0  0
   11.9016    7.3638    0.0000 C   0  0
   11.1819    7.3638    0.0000 C   0  0
   10.4621    6.9525    0.0000 C   0  0
    9.7424    7.3638    0.0000 C   0  0
    9.0226    6.9525    0.0000 C   0  0
    8.3029    7.3638    0.0000 C   0  0
    7.5831    6.9525    0.0000 C   0  0
    6.8634    7.3638    0.0000 C   0  0
   20.3747   10.0088    0.0000 C   0  0
   19.6549    9.5965    0.0000 C   0  0
   18.9352   10.0088    0.0000 C   0  0
   18.2154    9.5965    0.0000 C   0  0
   17.4957   10.0088    0.0000 C   0  0
   16.7759    9.5965    0.0000 C   0  0
   16.0562   10.0088    0.0000 C   0  0
   15.3364    9.5965    0.0000 C   0  0
   14.6167   10.0088    0.0000 C   0  0
   13.8969    9.5965    0.0000 C   0  0
   13.1772   10.0088    0.0000 C   0  0
   12.4574    9.5965    0.0000 C   0  0
   11.7377   10.0088    0.0000 C   0  0
   11.0179    9.5965    0.0000 C   0  0
   10.2982   10.0088    0.0000 C   0  0
    9.5784    9.5965    0.0000 C   0  0
    8.8587   10.0088    0.0000 C   0  0
    8.1389    9.5965    0.0000 C   0  0
    7.4192   10.0088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010817

> <Synonyms>
LMGL03010817

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010817

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23529

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4484    7.3543    0.0000 C   0  0
   19.7369    6.9447    0.0000 C   0  0  1  0  0  0
   19.0257    7.3543    0.0000 C   0  0
   18.3142    6.9447    0.0000 O   0  0
   17.6031    7.3543    0.0000 C   0  0
   17.6031    8.1764    0.0000 O   0  0
   19.3258    6.2334    0.0000 O   0  0
   18.6145    5.8223    0.0000 C   0  0
   18.6145    5.0000    0.0000 O   0  0
   17.9033    6.2334    0.0000 C   0  0
   16.8918    6.9447    0.0000 C   0  0
   20.4484    8.1757    0.0000 O   0  0
   21.0291    8.7565    0.0000 C   0  0
   21.0291    9.5779    0.0000 C   0  0
   21.7405    8.3457    0.0000 O   0  0
   17.1866    5.8223    0.0000 C   0  0
   16.4697    6.2334    0.0000 C   0  0
   15.7529    5.8223    0.0000 C   0  0
   15.0360    6.2334    0.0000 C   0  0
   14.3192    5.8223    0.0000 C   0  0
   13.6023    6.2334    0.0000 C   0  0
   12.8854    5.8223    0.0000 C   0  0
   12.1686    6.2334    0.0000 C   0  0
   11.4517    5.8223    0.0000 C   0  0
   10.7349    6.2334    0.0000 C   0  0
   10.0180    5.8223    0.0000 C   0  0
    9.3011    6.2334    0.0000 C   0  0
    8.5843    5.8223    0.0000 C   0  0
    7.8674    6.2334    0.0000 C   0  0
    7.1506    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7169    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1750    7.3543    0.0000 C   0  0
   15.4582    6.9447    0.0000 C   0  0
   14.7413    7.3543    0.0000 C   0  0
   14.0244    6.9447    0.0000 C   0  0
   13.3076    7.3543    0.0000 C   0  0
   12.5907    6.9447    0.0000 C   0  0
   11.8739    7.3543    0.0000 C   0  0
   11.1570    6.9447    0.0000 C   0  0
   10.4402    7.3543    0.0000 C   0  0
    9.7233    6.9447    0.0000 C   0  0
    9.0064    7.3543    0.0000 C   0  0
    8.2896    6.9447    0.0000 C   0  0
    7.5727    7.3543    0.0000 C   0  0
    6.8559    6.9447    0.0000 C   0  0
    6.1390    7.3543    0.0000 C   0  0
   20.3129    9.9886    0.0000 C   0  0
   19.5960    9.5780    0.0000 C   0  0
   18.8792    9.9886    0.0000 C   0  0
   18.1623    9.5780    0.0000 C   0  0
   17.4454    9.9886    0.0000 C   0  0
   16.7286    9.5780    0.0000 C   0  0
   16.0117    9.9886    0.0000 C   0  0
   15.2949    9.5780    0.0000 C   0  0
   14.5780    9.9886    0.0000 C   0  0
   13.8612    9.5780    0.0000 C   0  0
   13.1443    9.9886    0.0000 C   0  0
   12.4274    9.5780    0.0000 C   0  0
   11.7106    9.9886    0.0000 C   0  0
   10.9937    9.5780    0.0000 C   0  0
   10.2769    9.9886    0.0000 C   0  0
    9.5600    9.5780    0.0000 C   0  0
    8.8432    9.9886    0.0000 C   0  0
    8.1263    9.5780    0.0000 C   0  0
    7.4094    9.9886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010818

> <Synonyms>
LMGL03010818

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010818

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23530

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7614    7.3591    0.0000 C   0  0
   19.0485    6.9486    0.0000 C   0  0  1  0  0  0
   18.3358    7.3591    0.0000 C   0  0
   17.6229    6.9486    0.0000 O   0  0
   16.9103    7.3591    0.0000 C   0  0
   16.9103    8.1828    0.0000 O   0  0
   18.6365    6.2359    0.0000 O   0  0
   17.9238    5.8240    0.0000 C   0  0
   17.9238    5.0000    0.0000 O   0  0
   17.2112    6.2359    0.0000 C   0  0
   16.1976    6.9486    0.0000 C   0  0
   19.7614    8.1821    0.0000 O   0  0
   20.3433    8.7641    0.0000 C   0  0
   20.3433    9.5872    0.0000 C   0  0
   21.0561    8.3525    0.0000 O   0  0
   16.4930    5.8240    0.0000 C   0  0
   15.7747    6.2359    0.0000 C   0  0
   15.0564    5.8240    0.0000 C   0  0
   14.3380    6.2359    0.0000 C   0  0
   13.6197    5.8240    0.0000 C   0  0
   12.9014    6.2359    0.0000 C   0  0
   12.1831    5.8240    0.0000 C   0  0
   11.4648    6.2359    0.0000 C   0  0
   10.7465    5.8240    0.0000 C   0  0
   10.0282    6.2359    0.0000 C   0  0
    9.3099    5.8240    0.0000 C   0  0
    8.5916    6.2359    0.0000 C   0  0
    7.8732    5.8240    0.0000 C   0  0
    7.1549    6.2359    0.0000 C   0  0
    6.4366    5.8240    0.0000 C   0  0
    5.7183    6.2359    0.0000 C   0  0
    5.0000    5.8240    0.0000 C   0  0
   15.4794    7.3591    0.0000 C   0  0
   14.7610    6.9486    0.0000 C   0  0
   14.0427    7.3591    0.0000 C   0  0
   13.3244    6.9486    0.0000 C   0  0
   12.6061    7.3591    0.0000 C   0  0
   11.8878    6.9486    0.0000 C   0  0
   11.1695    7.3591    0.0000 C   0  0
   10.4512    7.3591    0.0000 C   0  0
    9.7329    6.9486    0.0000 C   0  0
    9.0146    7.3591    0.0000 C   0  0
    8.2962    6.9486    0.0000 C   0  0
    7.5779    7.3591    0.0000 C   0  0
    6.8596    6.9486    0.0000 C   0  0
    6.1413    7.3591    0.0000 C   0  0
    5.4230    6.9486    0.0000 C   0  0
   19.6256    9.9987    0.0000 C   0  0
   18.9073    9.5873    0.0000 C   0  0
   18.1890    9.9987    0.0000 C   0  0
   17.4707    9.5873    0.0000 C   0  0
   16.7524    9.9987    0.0000 C   0  0
   16.0341    9.5873    0.0000 C   0  0
   15.3157    9.9987    0.0000 C   0  0
   14.5974    9.5873    0.0000 C   0  0
   13.8791    9.9987    0.0000 C   0  0
   13.1608    9.5873    0.0000 C   0  0
   12.4425    9.9987    0.0000 C   0  0
   11.7242    9.5873    0.0000 C   0  0
   11.0059    9.9987    0.0000 C   0  0
   10.2876    9.5873    0.0000 C   0  0
    9.5693    9.9987    0.0000 C   0  0
    8.8509    9.5873    0.0000 C   0  0
    8.1326    9.9987    0.0000 C   0  0
    7.4143    9.5873    0.0000 C   0  0
    6.6960    9.9987    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010819

> <Synonyms>
LMGL03010819

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010819

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23531

> <Molecular_Formula>
C60H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.86154

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4573    7.3786    0.0000 C   0  0
   18.7385    6.9648    0.0000 C   0  0  1  0  0  0
   18.0200    7.3786    0.0000 C   0  0
   17.3011    6.9648    0.0000 O   0  0
   16.5826    7.3786    0.0000 C   0  0
   16.5826    8.2092    0.0000 O   0  0
   18.3232    6.2461    0.0000 O   0  0
   17.6045    5.8308    0.0000 C   0  0
   17.6045    5.0000    0.0000 O   0  0
   16.8860    6.2461    0.0000 C   0  0
   15.8640    6.9648    0.0000 C   0  0
   19.4573    8.2085    0.0000 O   0  0
   20.0441    8.7954    0.0000 C   0  0
   20.0441    9.6253    0.0000 C   0  0
   20.7628    8.3803    0.0000 O   0  0
   16.1618    5.8308    0.0000 C   0  0
   15.4375    6.2461    0.0000 C   0  0
   14.7133    5.8308    0.0000 C   0  0
   13.9890    6.2461    0.0000 C   0  0
   13.2647    5.8308    0.0000 C   0  0
   12.5405    6.2461    0.0000 C   0  0
   11.8162    5.8308    0.0000 C   0  0
   11.0919    5.8308    0.0000 C   0  0
   10.3676    6.2461    0.0000 C   0  0
    9.6434    5.8308    0.0000 C   0  0
    8.9191    5.8308    0.0000 C   0  0
    8.1948    6.2461    0.0000 C   0  0
    7.4706    5.8308    0.0000 C   0  0
    6.7463    5.8308    0.0000 C   0  0
    6.0220    6.2461    0.0000 C   0  0
    5.2978    5.8308    0.0000 C   0  0
   15.1398    7.3786    0.0000 C   0  0
   14.4155    6.9648    0.0000 C   0  0
   13.6912    7.3786    0.0000 C   0  0
   12.9670    6.9648    0.0000 C   0  0
   12.2427    7.3786    0.0000 C   0  0
   11.5184    6.9648    0.0000 C   0  0
   10.7942    7.3786    0.0000 C   0  0
   10.0699    7.3786    0.0000 C   0  0
    9.3456    6.9648    0.0000 C   0  0
    8.6214    7.3786    0.0000 C   0  0
    7.8971    7.3786    0.0000 C   0  0
    7.1728    6.9648    0.0000 C   0  0
    6.4485    7.3786    0.0000 C   0  0
    5.7243    6.9648    0.0000 C   0  0
    5.0000    7.3786    0.0000 C   0  0
   19.3204   10.0402    0.0000 C   0  0
   18.5962    9.6254    0.0000 C   0  0
   17.8719   10.0402    0.0000 C   0  0
   17.1476    9.6254    0.0000 C   0  0
   16.4234   10.0402    0.0000 C   0  0
   15.6991    9.6254    0.0000 C   0  0
   14.9748   10.0402    0.0000 C   0  0
   14.2505    9.6254    0.0000 C   0  0
   13.5263   10.0402    0.0000 C   0  0
   12.8020    9.6254    0.0000 C   0  0
   12.0777   10.0402    0.0000 C   0  0
   11.3535    9.6254    0.0000 C   0  0
   10.6292   10.0402    0.0000 C   0  0
    9.9049    9.6254    0.0000 C   0  0
    9.1806   10.0402    0.0000 C   0  0
    8.4564    9.6254    0.0000 C   0  0
    7.7321   10.0402    0.0000 C   0  0
    7.0078    9.6254    0.0000 C   0  0
    6.2836   10.0402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010820

> <Synonyms>
LMGL03010820

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010820

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23532

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0875    7.3639    0.0000 C   0  0
   19.3731    6.9526    0.0000 C   0  0  1  0  0  0
   18.6590    7.3639    0.0000 C   0  0
   17.9447    6.9526    0.0000 O   0  0
   17.2306    7.3639    0.0000 C   0  0
   17.2306    8.1893    0.0000 O   0  0
   18.9604    6.2384    0.0000 O   0  0
   18.2462    5.8256    0.0000 C   0  0
   18.2462    5.0000    0.0000 O   0  0
   17.5321    6.2384    0.0000 C   0  0
   16.5164    6.9526    0.0000 C   0  0
   20.0875    8.1886    0.0000 O   0  0
   20.6706    8.7719    0.0000 C   0  0
   20.6706    9.5966    0.0000 C   0  0
   21.3849    8.3594    0.0000 O   0  0
   16.8124    5.8256    0.0000 C   0  0
   16.0926    6.2384    0.0000 C   0  0
   15.3728    5.8256    0.0000 C   0  0
   14.6531    6.2384    0.0000 C   0  0
   13.9333    5.8256    0.0000 C   0  0
   13.2135    6.2384    0.0000 C   0  0
   12.4937    5.8256    0.0000 C   0  0
   11.7739    5.8256    0.0000 C   0  0
   11.0542    6.2384    0.0000 C   0  0
   10.3344    5.8256    0.0000 C   0  0
    9.6146    5.8256    0.0000 C   0  0
    8.8948    6.2384    0.0000 C   0  0
    8.1750    5.8256    0.0000 C   0  0
    7.4553    6.2384    0.0000 C   0  0
    6.7355    5.8256    0.0000 C   0  0
    6.0157    6.2384    0.0000 C   0  0
   15.7967    7.3639    0.0000 C   0  0
   15.0769    6.9526    0.0000 C   0  0
   14.3572    7.3639    0.0000 C   0  0
   13.6374    6.9526    0.0000 C   0  0
   12.9176    7.3639    0.0000 C   0  0
   12.1978    6.9526    0.0000 C   0  0
   11.4780    7.3639    0.0000 C   0  0
   10.7583    6.9526    0.0000 C   0  0
   10.0385    7.3639    0.0000 C   0  0
    9.3187    6.9526    0.0000 C   0  0
    8.5989    7.3639    0.0000 C   0  0
    7.8791    6.9526    0.0000 C   0  0
    7.1593    7.3639    0.0000 C   0  0
    6.4396    6.9526    0.0000 C   0  0
    5.7198    7.3639    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
   19.9515   10.0090    0.0000 C   0  0
   19.2317    9.5967    0.0000 C   0  0
   18.5119   10.0090    0.0000 C   0  0
   17.7921    9.5967    0.0000 C   0  0
   17.0723   10.0090    0.0000 C   0  0
   16.3525    9.5967    0.0000 C   0  0
   15.6328   10.0090    0.0000 C   0  0
   14.9130    9.5967    0.0000 C   0  0
   14.1932   10.0090    0.0000 C   0  0
   13.4734    9.5967    0.0000 C   0  0
   12.7536   10.0090    0.0000 C   0  0
   12.0339    9.5967    0.0000 C   0  0
   11.3141   10.0090    0.0000 C   0  0
   10.5943    9.5967    0.0000 C   0  0
    9.8745   10.0090    0.0000 C   0  0
    9.1547    9.5967    0.0000 C   0  0
    8.4350   10.0090    0.0000 C   0  0
    7.7152    9.5967    0.0000 C   0  0
    6.9954   10.0090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010821

> <Synonyms>
LMGL03010821

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010821

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23533

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0873    7.3638    0.0000 C   0  0
   19.3729    6.9526    0.0000 C   0  0  1  0  0  0
   18.6589    7.3638    0.0000 C   0  0
   17.9445    6.9526    0.0000 O   0  0
   17.2304    7.3638    0.0000 C   0  0
   17.2304    8.1893    0.0000 O   0  0
   18.9602    6.2384    0.0000 O   0  0
   18.2460    5.8256    0.0000 C   0  0
   18.2460    5.0000    0.0000 O   0  0
   17.5319    6.2384    0.0000 C   0  0
   16.5162    6.9526    0.0000 C   0  0
   20.0873    8.1886    0.0000 O   0  0
   20.6704    8.7718    0.0000 C   0  0
   20.6704    9.5965    0.0000 C   0  0
   21.3847    8.3593    0.0000 O   0  0
   16.8122    5.8256    0.0000 C   0  0
   16.0925    6.2384    0.0000 C   0  0
   15.3727    5.8256    0.0000 C   0  0
   14.6529    6.2384    0.0000 C   0  0
   13.9332    5.8256    0.0000 C   0  0
   13.2134    6.2384    0.0000 C   0  0
   12.4936    5.8256    0.0000 C   0  0
   11.7738    5.8256    0.0000 C   0  0
   11.0541    6.2384    0.0000 C   0  0
   10.3343    5.8256    0.0000 C   0  0
    9.6145    6.2384    0.0000 C   0  0
    8.8948    5.8256    0.0000 C   0  0
    8.1750    6.2384    0.0000 C   0  0
    7.4552    5.8256    0.0000 C   0  0
    6.7354    6.2384    0.0000 C   0  0
    6.0157    5.8256    0.0000 C   0  0
   15.7966    7.3638    0.0000 C   0  0
   15.0768    6.9526    0.0000 C   0  0
   14.3570    7.3638    0.0000 C   0  0
   13.6373    6.9526    0.0000 C   0  0
   12.9175    7.3638    0.0000 C   0  0
   12.1977    6.9526    0.0000 C   0  0
   11.4779    7.3638    0.0000 C   0  0
   10.7582    7.3638    0.0000 C   0  0
   10.0384    6.9526    0.0000 C   0  0
    9.3186    7.3638    0.0000 C   0  0
    8.5989    6.9526    0.0000 C   0  0
    7.8791    7.3638    0.0000 C   0  0
    7.1593    6.9526    0.0000 C   0  0
    6.4395    7.3638    0.0000 C   0  0
    5.7198    6.9526    0.0000 C   0  0
    5.0000    7.3638    0.0000 C   0  0
   19.9513   10.0089    0.0000 C   0  0
   19.2315    9.5966    0.0000 C   0  0
   18.5117   10.0089    0.0000 C   0  0
   17.7919    9.5966    0.0000 C   0  0
   17.0722   10.0089    0.0000 C   0  0
   16.3524    9.5966    0.0000 C   0  0
   15.6326   10.0089    0.0000 C   0  0
   14.9129    9.5966    0.0000 C   0  0
   14.1931   10.0089    0.0000 C   0  0
   13.4733    9.5966    0.0000 C   0  0
   12.7535   10.0089    0.0000 C   0  0
   12.0338    9.5966    0.0000 C   0  0
   11.3140   10.0089    0.0000 C   0  0
   10.5942    9.5966    0.0000 C   0  0
    9.8745   10.0089    0.0000 C   0  0
    9.1547    9.5966    0.0000 C   0  0
    8.4349   10.0089    0.0000 C   0  0
    7.7151    9.5966    0.0000 C   0  0
    6.9954   10.0089    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010822

> <Synonyms>
LMGL03010822

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010822

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23534

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4789    7.3589    0.0000 C   0  0
   19.7660    6.9485    0.0000 C   0  0  1  0  0  0
   19.0534    7.3589    0.0000 C   0  0
   18.3406    6.9485    0.0000 O   0  0
   17.6280    7.3589    0.0000 C   0  0
   17.6280    8.1827    0.0000 O   0  0
   19.3541    6.2358    0.0000 O   0  0
   18.6414    5.8239    0.0000 C   0  0
   18.6414    5.0000    0.0000 O   0  0
   17.9288    6.2358    0.0000 C   0  0
   16.9153    6.9485    0.0000 C   0  0
   20.4789    8.1820    0.0000 O   0  0
   21.0608    8.7640    0.0000 C   0  0
   21.0608    9.5870    0.0000 C   0  0
   21.7736    8.3523    0.0000 O   0  0
   17.2107    5.8239    0.0000 C   0  0
   16.4924    6.2358    0.0000 C   0  0
   15.7741    5.8239    0.0000 C   0  0
   15.0558    6.2358    0.0000 C   0  0
   14.3376    5.8239    0.0000 C   0  0
   13.6193    6.2358    0.0000 C   0  0
   12.9010    5.8239    0.0000 C   0  0
   12.1827    6.2358    0.0000 C   0  0
   11.4645    5.8239    0.0000 C   0  0
   10.7462    5.8239    0.0000 C   0  0
   10.0279    6.2358    0.0000 C   0  0
    9.3096    5.8239    0.0000 C   0  0
    8.5914    6.2358    0.0000 C   0  0
    7.8731    5.8239    0.0000 C   0  0
    7.1548    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7183    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.1971    7.3589    0.0000 C   0  0
   15.4788    6.9485    0.0000 C   0  0
   14.7606    7.3589    0.0000 C   0  0
   14.0423    6.9485    0.0000 C   0  0
   13.3240    7.3589    0.0000 C   0  0
   12.6057    6.9485    0.0000 C   0  0
   11.8875    7.3589    0.0000 C   0  0
   11.1692    6.9485    0.0000 C   0  0
   10.4509    7.3589    0.0000 C   0  0
    9.7326    6.9485    0.0000 C   0  0
    9.0144    7.3589    0.0000 C   0  0
    8.2961    6.9485    0.0000 C   0  0
    7.5778    7.3589    0.0000 C   0  0
    6.8595    6.9485    0.0000 C   0  0
   20.3431    9.9985    0.0000 C   0  0
   19.6249    9.5871    0.0000 C   0  0
   18.9066    9.9985    0.0000 C   0  0
   18.1883    9.5871    0.0000 C   0  0
   17.4700    9.9985    0.0000 C   0  0
   16.7518    9.5871    0.0000 C   0  0
   16.0335    9.9985    0.0000 C   0  0
   15.3152    9.5871    0.0000 C   0  0
   14.5969    9.9985    0.0000 C   0  0
   13.8787    9.5871    0.0000 C   0  0
   13.1604    9.9985    0.0000 C   0  0
   12.4421    9.5871    0.0000 C   0  0
   11.7238    9.9985    0.0000 C   0  0
   11.0056    9.5871    0.0000 C   0  0
   10.2873    9.9985    0.0000 C   0  0
    9.5690    9.5871    0.0000 C   0  0
    8.8507    9.9985    0.0000 C   0  0
    8.1325    9.5871    0.0000 C   0  0
    7.4142    9.9985    0.0000 C   0  0
    6.6959    9.5871    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010823

> <Synonyms>
LMGL03010823

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010823

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23535

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4787    7.3589    0.0000 C   0  0
   19.7658    6.9485    0.0000 C   0  0  1  0  0  0
   19.0533    7.3589    0.0000 C   0  0
   18.3404    6.9485    0.0000 O   0  0
   17.6278    7.3589    0.0000 C   0  0
   17.6278    8.1826    0.0000 O   0  0
   19.3539    6.2358    0.0000 O   0  0
   18.6412    5.8239    0.0000 C   0  0
   18.6412    5.0000    0.0000 O   0  0
   17.9287    6.2358    0.0000 C   0  0
   16.9151    6.9485    0.0000 C   0  0
   20.4787    8.1819    0.0000 O   0  0
   21.0606    8.7639    0.0000 C   0  0
   21.0606    9.5869    0.0000 C   0  0
   21.7734    8.3523    0.0000 O   0  0
   17.2105    5.8239    0.0000 C   0  0
   16.4922    6.2358    0.0000 C   0  0
   15.7740    5.8239    0.0000 C   0  0
   15.0557    6.2358    0.0000 C   0  0
   14.3374    5.8239    0.0000 C   0  0
   13.6192    6.2358    0.0000 C   0  0
   12.9009    5.8239    0.0000 C   0  0
   12.1826    6.2358    0.0000 C   0  0
   11.4644    5.8239    0.0000 C   0  0
   10.7461    6.2358    0.0000 C   0  0
   10.0279    5.8239    0.0000 C   0  0
    9.3096    6.2358    0.0000 C   0  0
    8.5913    5.8239    0.0000 C   0  0
    7.8731    6.2358    0.0000 C   0  0
    7.1548    5.8239    0.0000 C   0  0
    6.4365    6.2358    0.0000 C   0  0
    5.7183    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
   16.1970    7.3589    0.0000 C   0  0
   15.4787    6.9485    0.0000 C   0  0
   14.7604    7.3589    0.0000 C   0  0
   14.0422    6.9485    0.0000 C   0  0
   13.3239    7.3589    0.0000 C   0  0
   12.6056    6.9485    0.0000 C   0  0
   11.8874    7.3589    0.0000 C   0  0
   11.1691    7.3589    0.0000 C   0  0
   10.4508    6.9485    0.0000 C   0  0
    9.7326    7.3589    0.0000 C   0  0
    9.0143    6.9485    0.0000 C   0  0
    8.2960    7.3589    0.0000 C   0  0
    7.5778    6.9485    0.0000 C   0  0
    6.8595    7.3589    0.0000 C   0  0
   20.3429    9.9984    0.0000 C   0  0
   19.6247    9.5870    0.0000 C   0  0
   18.9064    9.9984    0.0000 C   0  0
   18.1881    9.5870    0.0000 C   0  0
   17.4699    9.9984    0.0000 C   0  0
   16.7516    9.5870    0.0000 C   0  0
   16.0333    9.9984    0.0000 C   0  0
   15.3151    9.5870    0.0000 C   0  0
   14.5968    9.9984    0.0000 C   0  0
   13.8786    9.5870    0.0000 C   0  0
   13.1603    9.9984    0.0000 C   0  0
   12.4420    9.5870    0.0000 C   0  0
   11.7238    9.9984    0.0000 C   0  0
   11.0055    9.5870    0.0000 C   0  0
   10.2872    9.9984    0.0000 C   0  0
    9.5690    9.5870    0.0000 C   0  0
    8.8507    9.9984    0.0000 C   0  0
    8.1324    9.5870    0.0000 C   0  0
    7.4142    9.9984    0.0000 C   0  0
    6.6959    9.5870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010824

> <Synonyms>
LMGL03010824

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010824

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23536

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.7316    7.3543    0.0000 C   0  0
   19.0201    6.9447    0.0000 C   0  0  1  0  0  0
   18.3089    7.3543    0.0000 C   0  0
   17.5974    6.9447    0.0000 O   0  0
   16.8863    7.3543    0.0000 C   0  0
   16.8863    8.1764    0.0000 O   0  0
   18.6090    6.2334    0.0000 O   0  0
   17.8977    5.8223    0.0000 C   0  0
   17.8977    5.0000    0.0000 O   0  0
   17.1865    6.2334    0.0000 C   0  0
   16.1750    6.9447    0.0000 C   0  0
   19.7316    8.1757    0.0000 O   0  0
   20.3124    8.7566    0.0000 C   0  0
   20.3124    9.5780    0.0000 C   0  0
   21.0237    8.3458    0.0000 O   0  0
   16.4698    5.8223    0.0000 C   0  0
   15.7529    6.2334    0.0000 C   0  0
   15.0361    5.8223    0.0000 C   0  0
   14.3192    6.2334    0.0000 C   0  0
   13.6023    5.8223    0.0000 C   0  0
   12.8855    6.2334    0.0000 C   0  0
   12.1686    5.8223    0.0000 C   0  0
   11.4518    6.2334    0.0000 C   0  0
   10.7349    5.8223    0.0000 C   0  0
   10.0180    6.2334    0.0000 C   0  0
    9.3012    5.8223    0.0000 C   0  0
    8.5843    6.2334    0.0000 C   0  0
    7.8674    5.8223    0.0000 C   0  0
    7.1506    6.2334    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7169    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   15.4582    7.3543    0.0000 C   0  0
   14.7413    6.9447    0.0000 C   0  0
   14.0245    7.3543    0.0000 C   0  0
   13.3076    6.9447    0.0000 C   0  0
   12.5908    7.3543    0.0000 C   0  0
   11.8739    6.9447    0.0000 C   0  0
   11.1570    7.3543    0.0000 C   0  0
   10.4402    6.9447    0.0000 C   0  0
    9.7233    7.3543    0.0000 C   0  0
    9.0065    6.9447    0.0000 C   0  0
    8.2896    7.3543    0.0000 C   0  0
    7.5727    6.9447    0.0000 C   0  0
    6.8559    7.3543    0.0000 C   0  0
    6.1390    6.9447    0.0000 C   0  0
    5.4222    7.3543    0.0000 C   0  0
   19.5961    9.9887    0.0000 C   0  0
   18.8792    9.5781    0.0000 C   0  0
   18.1624    9.9887    0.0000 C   0  0
   17.4455    9.5781    0.0000 C   0  0
   16.7286    9.9887    0.0000 C   0  0
   16.0118    9.5781    0.0000 C   0  0
   15.2949    9.9887    0.0000 C   0  0
   14.5781    9.5781    0.0000 C   0  0
   13.8612    9.9887    0.0000 C   0  0
   13.1443    9.5781    0.0000 C   0  0
   12.4275    9.9887    0.0000 C   0  0
   11.7106    9.5781    0.0000 C   0  0
   10.9938    9.9887    0.0000 C   0  0
   10.2769    9.5781    0.0000 C   0  0
    9.5600    9.9887    0.0000 C   0  0
    8.8432    9.5781    0.0000 C   0  0
    8.1263    9.9887    0.0000 C   0  0
    7.4095    9.5781    0.0000 C   0  0
    6.6926    9.9887    0.0000 C   0  0
    5.9757    9.5781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010825

> <Synonyms>
LMGL03010825

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010825

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23537

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4257    7.3734    0.0000 C   0  0
   18.7084    6.9605    0.0000 C   0  0  1  0  0  0
   17.9914    7.3734    0.0000 C   0  0
   17.2742    6.9605    0.0000 O   0  0
   16.5572    7.3734    0.0000 C   0  0
   16.5572    8.2022    0.0000 O   0  0
   18.2940    6.2434    0.0000 O   0  0
   17.5769    5.8290    0.0000 C   0  0
   17.5769    5.0000    0.0000 O   0  0
   16.8599    6.2434    0.0000 C   0  0
   15.8402    6.9605    0.0000 C   0  0
   19.4257    8.2015    0.0000 O   0  0
   20.0111    8.7871    0.0000 C   0  0
   20.0111    9.6151    0.0000 C   0  0
   20.7283    8.3729    0.0000 O   0  0
   16.1374    5.8290    0.0000 C   0  0
   15.4147    6.2434    0.0000 C   0  0
   14.6920    5.8290    0.0000 C   0  0
   13.9693    6.2434    0.0000 C   0  0
   13.2466    5.8290    0.0000 C   0  0
   12.5239    6.2434    0.0000 C   0  0
   11.8013    5.8290    0.0000 C   0  0
   11.0786    5.8290    0.0000 C   0  0
   10.3559    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    5.8290    0.0000 C   0  0
    8.1878    6.2434    0.0000 C   0  0
    7.4652    5.8290    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.1176    7.3734    0.0000 C   0  0
   14.3949    6.9605    0.0000 C   0  0
   13.6722    7.3734    0.0000 C   0  0
   12.9495    6.9605    0.0000 C   0  0
   12.2268    7.3734    0.0000 C   0  0
   11.5042    6.9605    0.0000 C   0  0
   10.7815    7.3734    0.0000 C   0  0
   10.0588    7.3734    0.0000 C   0  0
    9.3361    6.9605    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9605    0.0000 C   0  0
    7.1681    7.3734    0.0000 C   0  0
    6.4454    6.9605    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9605    0.0000 C   0  0
   19.2891   10.0292    0.0000 C   0  0
   18.5664    9.6152    0.0000 C   0  0
   17.8437   10.0292    0.0000 C   0  0
   17.1210    9.6152    0.0000 C   0  0
   16.3983   10.0292    0.0000 C   0  0
   15.6756    9.6152    0.0000 C   0  0
   14.9530   10.0292    0.0000 C   0  0
   14.2303    9.6152    0.0000 C   0  0
   13.5076   10.0292    0.0000 C   0  0
   12.7849    9.6152    0.0000 C   0  0
   12.0622   10.0292    0.0000 C   0  0
   11.3395    9.6152    0.0000 C   0  0
   10.6169   10.0292    0.0000 C   0  0
    9.8942    9.6152    0.0000 C   0  0
    9.1715   10.0292    0.0000 C   0  0
    8.4488    9.6152    0.0000 C   0  0
    7.7261   10.0292    0.0000 C   0  0
    7.0034    9.6152    0.0000 C   0  0
    6.2808   10.0292    0.0000 C   0  0
    5.5581    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010826

> <Synonyms>
LMGL03010826

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010826

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23538

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4255    7.3734    0.0000 C   0  0
   18.7082    6.9605    0.0000 C   0  0  1  0  0  0
   17.9913    7.3734    0.0000 C   0  0
   17.2740    6.9605    0.0000 O   0  0
   16.5571    7.3734    0.0000 C   0  0
   16.5571    8.2021    0.0000 O   0  0
   18.2938    6.2434    0.0000 O   0  0
   17.5767    5.8290    0.0000 C   0  0
   17.5767    5.0000    0.0000 O   0  0
   16.8598    6.2434    0.0000 C   0  0
   15.8400    6.9605    0.0000 C   0  0
   19.4255    8.2014    0.0000 O   0  0
   20.0109    8.7870    0.0000 C   0  0
   20.0109    9.6151    0.0000 C   0  0
   20.7281    8.3729    0.0000 O   0  0
   16.1372    5.8290    0.0000 C   0  0
   15.4145    6.2434    0.0000 C   0  0
   14.6919    5.8290    0.0000 C   0  0
   13.9692    6.2434    0.0000 C   0  0
   13.2465    5.8290    0.0000 C   0  0
   12.5238    6.2434    0.0000 C   0  0
   11.8012    5.8290    0.0000 C   0  0
   11.0785    5.8290    0.0000 C   0  0
   10.3558    6.2434    0.0000 C   0  0
    9.6331    5.8290    0.0000 C   0  0
    8.9105    5.8290    0.0000 C   0  0
    8.1878    6.2434    0.0000 C   0  0
    7.4651    5.8290    0.0000 C   0  0
    6.7424    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
    5.2971    6.2434    0.0000 C   0  0
   15.1174    7.3734    0.0000 C   0  0
   14.3948    6.9605    0.0000 C   0  0
   13.6721    7.3734    0.0000 C   0  0
   12.9494    6.9605    0.0000 C   0  0
   12.2267    7.3734    0.0000 C   0  0
   11.5041    6.9605    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0587    7.3734    0.0000 C   0  0
    9.3360    6.9605    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1680    6.9605    0.0000 C   0  0
    6.4453    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2889   10.0291    0.0000 C   0  0
   18.5662    9.6152    0.0000 C   0  0
   17.8435   10.0291    0.0000 C   0  0
   17.1208    9.6152    0.0000 C   0  0
   16.3982   10.0291    0.0000 C   0  0
   15.6755    9.6152    0.0000 C   0  0
   14.9528   10.0291    0.0000 C   0  0
   14.2301    9.6152    0.0000 C   0  0
   13.5075   10.0291    0.0000 C   0  0
   12.7848    9.6152    0.0000 C   0  0
   12.0621   10.0291    0.0000 C   0  0
   11.3395    9.6152    0.0000 C   0  0
   10.6168   10.0291    0.0000 C   0  0
    9.8941    9.6152    0.0000 C   0  0
    9.1714   10.0291    0.0000 C   0  0
    8.4488    9.6152    0.0000 C   0  0
    7.7261   10.0291    0.0000 C   0  0
    7.0034    9.6152    0.0000 C   0  0
    6.2807   10.0291    0.0000 C   0  0
    5.5581    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010827

> <Synonyms>
LMGL03010827

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010827

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23539

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0563    7.3590    0.0000 C   0  0
   19.3434    6.9486    0.0000 C   0  0  1  0  0  0
   18.6308    7.3590    0.0000 C   0  0
   17.9179    6.9486    0.0000 O   0  0
   17.2053    7.3590    0.0000 C   0  0
   17.2053    8.1827    0.0000 O   0  0
   18.9315    6.2359    0.0000 O   0  0
   18.2188    5.8239    0.0000 C   0  0
   18.2188    5.0000    0.0000 O   0  0
   17.5062    6.2359    0.0000 C   0  0
   16.4926    6.9486    0.0000 C   0  0
   20.0563    8.1820    0.0000 O   0  0
   20.6383    8.7641    0.0000 C   0  0
   20.6383    9.5871    0.0000 C   0  0
   21.3511    8.3524    0.0000 O   0  0
   16.7880    5.8239    0.0000 C   0  0
   16.0697    6.2359    0.0000 C   0  0
   15.3514    5.8239    0.0000 C   0  0
   14.6331    6.2359    0.0000 C   0  0
   13.9148    5.8239    0.0000 C   0  0
   13.1965    6.2359    0.0000 C   0  0
   12.4782    5.8239    0.0000 C   0  0
   11.7599    5.8239    0.0000 C   0  0
   11.0416    6.2359    0.0000 C   0  0
   10.3234    5.8239    0.0000 C   0  0
    9.6051    6.2359    0.0000 C   0  0
    8.8868    5.8239    0.0000 C   0  0
    8.1685    6.2359    0.0000 C   0  0
    7.4502    5.8239    0.0000 C   0  0
    6.7319    6.2359    0.0000 C   0  0
    6.0136    5.8239    0.0000 C   0  0
   15.7744    7.3590    0.0000 C   0  0
   15.0561    6.9486    0.0000 C   0  0
   14.3378    7.3590    0.0000 C   0  0
   13.6195    6.9486    0.0000 C   0  0
   12.9012    7.3590    0.0000 C   0  0
   12.1829    6.9486    0.0000 C   0  0
   11.4646    7.3590    0.0000 C   0  0
   10.7464    6.9486    0.0000 C   0  0
   10.0281    7.3590    0.0000 C   0  0
    9.3098    6.9486    0.0000 C   0  0
    8.5915    7.3590    0.0000 C   0  0
    7.8732    6.9486    0.0000 C   0  0
    7.1549    7.3590    0.0000 C   0  0
    6.4366    6.9486    0.0000 C   0  0
    5.7183    7.3590    0.0000 C   0  0
    5.0000    6.9486    0.0000 C   0  0
   19.9206    9.9986    0.0000 C   0  0
   19.2023    9.5872    0.0000 C   0  0
   18.4840    9.9986    0.0000 C   0  0
   17.7657    9.5872    0.0000 C   0  0
   17.0474    9.9986    0.0000 C   0  0
   16.3291    9.5872    0.0000 C   0  0
   15.6108    9.9986    0.0000 C   0  0
   14.8925    9.5872    0.0000 C   0  0
   14.1742    9.9986    0.0000 C   0  0
   13.4559    9.5872    0.0000 C   0  0
   12.7376    9.9986    0.0000 C   0  0
   12.0193    9.5872    0.0000 C   0  0
   11.3010    9.9986    0.0000 C   0  0
   10.5827    9.5872    0.0000 C   0  0
    9.8644    9.9986    0.0000 C   0  0
    9.1462    9.5872    0.0000 C   0  0
    8.4279    9.9986    0.0000 C   0  0
    7.7096    9.5872    0.0000 C   0  0
    6.9913    9.9986    0.0000 C   0  0
    6.2730    9.5872    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010828

> <Synonyms>
LMGL03010828

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010828

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23540

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4788    7.3589    0.0000 C   0  0
   19.7660    6.9485    0.0000 C   0  0  1  0  0  0
   19.0534    7.3589    0.0000 C   0  0
   18.3405    6.9485    0.0000 O   0  0
   17.6279    7.3589    0.0000 C   0  0
   17.6279    8.1826    0.0000 O   0  0
   19.3541    6.2358    0.0000 O   0  0
   18.6414    5.8239    0.0000 C   0  0
   18.6414    5.0000    0.0000 O   0  0
   17.9288    6.2358    0.0000 C   0  0
   16.9152    6.9485    0.0000 C   0  0
   20.4788    8.1819    0.0000 O   0  0
   21.0607    8.7639    0.0000 C   0  0
   21.0607    9.5870    0.0000 C   0  0
   21.7735    8.3523    0.0000 O   0  0
   17.2106    5.8239    0.0000 C   0  0
   16.4923    6.2358    0.0000 C   0  0
   15.7741    5.8239    0.0000 C   0  0
   15.0558    6.2358    0.0000 C   0  0
   14.3375    5.8239    0.0000 C   0  0
   13.6193    6.2358    0.0000 C   0  0
   12.9010    5.8239    0.0000 C   0  0
   12.1827    6.2358    0.0000 C   0  0
   11.4644    5.8239    0.0000 C   0  0
   10.7462    6.2358    0.0000 C   0  0
   10.0279    5.8239    0.0000 C   0  0
    9.3096    6.2358    0.0000 C   0  0
    8.5914    5.8239    0.0000 C   0  0
    7.8731    6.2358    0.0000 C   0  0
    7.1548    5.8239    0.0000 C   0  0
    6.4365    6.2358    0.0000 C   0  0
    5.7183    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
   16.1971    7.3589    0.0000 C   0  0
   15.4788    6.9485    0.0000 C   0  0
   14.7605    7.3589    0.0000 C   0  0
   14.0422    6.9485    0.0000 C   0  0
   13.3240    7.3589    0.0000 C   0  0
   12.6057    6.9485    0.0000 C   0  0
   11.8874    7.3589    0.0000 C   0  0
   11.1692    6.9485    0.0000 C   0  0
   10.4509    7.3589    0.0000 C   0  0
    9.7326    6.9485    0.0000 C   0  0
    9.0143    7.3589    0.0000 C   0  0
    8.2961    6.9485    0.0000 C   0  0
    7.5778    7.3589    0.0000 C   0  0
    6.8595    6.9485    0.0000 C   0  0
   20.3431    9.9985    0.0000 C   0  0
   19.6248    9.5871    0.0000 C   0  0
   18.9065    9.9985    0.0000 C   0  0
   18.1883    9.5871    0.0000 C   0  0
   17.4700    9.9985    0.0000 C   0  0
   16.7517    9.5871    0.0000 C   0  0
   16.0334    9.9985    0.0000 C   0  0
   15.3152    9.5871    0.0000 C   0  0
   14.5969    9.9985    0.0000 C   0  0
   13.8786    9.5871    0.0000 C   0  0
   13.1604    9.9985    0.0000 C   0  0
   12.4421    9.9985    0.0000 C   0  0
   11.7238    9.5871    0.0000 C   0  0
   11.0055    9.9985    0.0000 C   0  0
   10.2873    9.5871    0.0000 C   0  0
    9.5690    9.9985    0.0000 C   0  0
    8.8507    9.5871    0.0000 C   0  0
    8.1325    9.9985    0.0000 C   0  0
    7.4142    9.5871    0.0000 C   0  0
    6.6959    9.9985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010829

> <Synonyms>
LMGL03010829

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010829

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23541

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7910    7.3638    0.0000 C   0  0
   19.0766    6.9525    0.0000 C   0  0  1  0  0  0
   18.3626    7.3638    0.0000 C   0  0
   17.6482    6.9525    0.0000 O   0  0
   16.9342    7.3638    0.0000 C   0  0
   16.9342    8.1892    0.0000 O   0  0
   18.6639    6.2384    0.0000 O   0  0
   17.9497    5.8256    0.0000 C   0  0
   17.9497    5.0000    0.0000 O   0  0
   17.2357    6.2384    0.0000 C   0  0
   16.2200    6.9525    0.0000 C   0  0
   19.7910    8.1885    0.0000 O   0  0
   20.3741    8.7717    0.0000 C   0  0
   20.3741    9.5964    0.0000 C   0  0
   21.0883    8.3592    0.0000 O   0  0
   16.5160    5.8256    0.0000 C   0  0
   15.7963    6.2384    0.0000 C   0  0
   15.0765    5.8256    0.0000 C   0  0
   14.3568    6.2384    0.0000 C   0  0
   13.6370    5.8256    0.0000 C   0  0
   12.9173    6.2384    0.0000 C   0  0
   12.1975    5.8256    0.0000 C   0  0
   11.4778    6.2384    0.0000 C   0  0
   10.7580    5.8256    0.0000 C   0  0
   10.0383    6.2384    0.0000 C   0  0
    9.3185    5.8256    0.0000 C   0  0
    8.5988    6.2384    0.0000 C   0  0
    7.8790    5.8256    0.0000 C   0  0
    7.1593    6.2384    0.0000 C   0  0
    6.4395    5.8256    0.0000 C   0  0
    5.7198    6.2384    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   15.5004    7.3638    0.0000 C   0  0
   14.7806    6.9525    0.0000 C   0  0
   14.0609    7.3638    0.0000 C   0  0
   13.3411    6.9525    0.0000 C   0  0
   12.6214    7.3638    0.0000 C   0  0
   11.9016    6.9525    0.0000 C   0  0
   11.1819    7.3638    0.0000 C   0  0
   10.4621    7.3638    0.0000 C   0  0
    9.7424    6.9525    0.0000 C   0  0
    9.0226    7.3638    0.0000 C   0  0
    8.3029    6.9525    0.0000 C   0  0
    7.5831    7.3638    0.0000 C   0  0
    6.8634    6.9525    0.0000 C   0  0
    6.1436    7.3638    0.0000 C   0  0
   19.6549   10.0088    0.0000 C   0  0
   18.9352    9.5965    0.0000 C   0  0
   18.2154   10.0088    0.0000 C   0  0
   17.4957    9.5965    0.0000 C   0  0
   16.7759   10.0088    0.0000 C   0  0
   16.0562    9.5965    0.0000 C   0  0
   15.3364   10.0088    0.0000 C   0  0
   14.6167    9.5965    0.0000 C   0  0
   13.8969   10.0088    0.0000 C   0  0
   13.1772    9.5965    0.0000 C   0  0
   12.4574   10.0088    0.0000 C   0  0
   11.7377   10.0088    0.0000 C   0  0
   11.0179    9.5965    0.0000 C   0  0
   10.2982   10.0088    0.0000 C   0  0
    9.5784    9.5965    0.0000 C   0  0
    8.8587   10.0088    0.0000 C   0  0
    8.1389    9.5965    0.0000 C   0  0
    7.4192   10.0088    0.0000 C   0  0
    6.6994    9.5965    0.0000 C   0  0
    5.9797   10.0088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010830

> <Synonyms>
LMGL03010830

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010830

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23542

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4258    7.3734    0.0000 C   0  0
   18.7085    6.9605    0.0000 C   0  0  1  0  0  0
   17.9916    7.3734    0.0000 C   0  0
   17.2743    6.9605    0.0000 O   0  0
   16.5573    7.3734    0.0000 C   0  0
   16.5573    8.2022    0.0000 O   0  0
   18.2941    6.2434    0.0000 O   0  0
   17.5770    5.8290    0.0000 C   0  0
   17.5770    5.0000    0.0000 O   0  0
   16.8600    6.2434    0.0000 C   0  0
   15.8403    6.9605    0.0000 C   0  0
   19.4258    8.2015    0.0000 O   0  0
   20.0113    8.7871    0.0000 C   0  0
   20.0113    9.6152    0.0000 C   0  0
   20.7284    8.3730    0.0000 O   0  0
   16.1375    5.8290    0.0000 C   0  0
   15.4148    6.2434    0.0000 C   0  0
   14.6921    5.8290    0.0000 C   0  0
   13.9694    6.2434    0.0000 C   0  0
   13.2467    5.8290    0.0000 C   0  0
   12.5240    6.2434    0.0000 C   0  0
   11.8013    5.8290    0.0000 C   0  0
   11.0786    5.8290    0.0000 C   0  0
   10.3559    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9106    5.8290    0.0000 C   0  0
    8.1879    6.2434    0.0000 C   0  0
    7.4652    5.8290    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.1177    7.3734    0.0000 C   0  0
   14.3950    6.9605    0.0000 C   0  0
   13.6723    7.3734    0.0000 C   0  0
   12.9496    6.9605    0.0000 C   0  0
   12.2269    7.3734    0.0000 C   0  0
   11.5042    6.9605    0.0000 C   0  0
   10.7815    7.3734    0.0000 C   0  0
   10.0588    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6135    6.9605    0.0000 C   0  0
    7.8908    7.3734    0.0000 C   0  0
    7.1681    6.9605    0.0000 C   0  0
    6.4454    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2892   10.0292    0.0000 C   0  0
   18.5665    9.6153    0.0000 C   0  0
   17.8438   10.0292    0.0000 C   0  0
   17.1211    9.6153    0.0000 C   0  0
   16.3984   10.0292    0.0000 C   0  0
   15.6757    9.6153    0.0000 C   0  0
   14.9530   10.0292    0.0000 C   0  0
   14.2304    9.6153    0.0000 C   0  0
   13.5077   10.0292    0.0000 C   0  0
   12.7850    9.6153    0.0000 C   0  0
   12.0623   10.0292    0.0000 C   0  0
   11.3396   10.0292    0.0000 C   0  0
   10.6169    9.6153    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715    9.6153    0.0000 C   0  0
    8.4488   10.0292    0.0000 C   0  0
    7.7261    9.6153    0.0000 C   0  0
    7.0035   10.0292    0.0000 C   0  0
    6.2808    9.6153    0.0000 C   0  0
    5.5581   10.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010831

> <Synonyms>
LMGL03010831

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010831

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23543

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4256    7.3734    0.0000 C   0  0
   18.7083    6.9605    0.0000 C   0  0  1  0  0  0
   17.9914    7.3734    0.0000 C   0  0
   17.2741    6.9605    0.0000 O   0  0
   16.5572    7.3734    0.0000 C   0  0
   16.5572    8.2022    0.0000 O   0  0
   18.2939    6.2434    0.0000 O   0  0
   17.5768    5.8290    0.0000 C   0  0
   17.5768    5.0000    0.0000 O   0  0
   16.8599    6.2434    0.0000 C   0  0
   15.8401    6.9605    0.0000 C   0  0
   19.4256    8.2015    0.0000 O   0  0
   20.0111    8.7870    0.0000 C   0  0
   20.0111    9.6151    0.0000 C   0  0
   20.7282    8.3729    0.0000 O   0  0
   16.1373    5.8290    0.0000 C   0  0
   15.4146    6.2434    0.0000 C   0  0
   14.6919    5.8290    0.0000 C   0  0
   13.9693    6.2434    0.0000 C   0  0
   13.2466    5.8290    0.0000 C   0  0
   12.5239    6.2434    0.0000 C   0  0
   11.8012    5.8290    0.0000 C   0  0
   11.0785    5.8290    0.0000 C   0  0
   10.3559    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    5.8290    0.0000 C   0  0
    8.1878    6.2434    0.0000 C   0  0
    7.4651    5.8290    0.0000 C   0  0
    6.7425    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
    5.2971    6.2434    0.0000 C   0  0
   15.1175    7.3734    0.0000 C   0  0
   14.3948    6.9605    0.0000 C   0  0
   13.6722    7.3734    0.0000 C   0  0
   12.9495    6.9605    0.0000 C   0  0
   12.2268    7.3734    0.0000 C   0  0
   11.5041    6.9605    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0588    7.3734    0.0000 C   0  0
    9.3361    6.9605    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9605    0.0000 C   0  0
    7.1680    7.3734    0.0000 C   0  0
    6.4454    6.9605    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9605    0.0000 C   0  0
   19.2890   10.0292    0.0000 C   0  0
   18.5663    9.6152    0.0000 C   0  0
   17.8436   10.0292    0.0000 C   0  0
   17.1210    9.6152    0.0000 C   0  0
   16.3983   10.0292    0.0000 C   0  0
   15.6756    9.6152    0.0000 C   0  0
   14.9529   10.0292    0.0000 C   0  0
   14.2302    9.6152    0.0000 C   0  0
   13.5076   10.0292    0.0000 C   0  0
   12.7849    9.6152    0.0000 C   0  0
   12.0622   10.0292    0.0000 C   0  0
   11.3395   10.0292    0.0000 C   0  0
   10.6168    9.6152    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715    9.6152    0.0000 C   0  0
    8.4488   10.0292    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
    7.0034   10.0292    0.0000 C   0  0
    6.2807    9.6152    0.0000 C   0  0
    5.5581   10.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010832

> <Synonyms>
LMGL03010832

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010832

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23544

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4254    7.3734    0.0000 C   0  0
   18.7082    6.9604    0.0000 C   0  0  1  0  0  0
   17.9912    7.3734    0.0000 C   0  0
   17.2740    6.9604    0.0000 O   0  0
   16.5570    7.3734    0.0000 C   0  0
   16.5570    8.2021    0.0000 O   0  0
   18.2937    6.2434    0.0000 O   0  0
   17.5767    5.8290    0.0000 C   0  0
   17.5767    5.0000    0.0000 O   0  0
   16.8597    6.2434    0.0000 C   0  0
   15.8400    6.9604    0.0000 C   0  0
   19.4254    8.2014    0.0000 O   0  0
   20.0109    8.7870    0.0000 C   0  0
   20.0109    9.6151    0.0000 C   0  0
   20.7280    8.3729    0.0000 O   0  0
   16.1372    5.8290    0.0000 C   0  0
   15.4145    6.2434    0.0000 C   0  0
   14.6918    5.8290    0.0000 C   0  0
   13.9691    6.2434    0.0000 C   0  0
   13.2465    5.8290    0.0000 C   0  0
   12.5238    6.2434    0.0000 C   0  0
   11.8011    5.8290    0.0000 C   0  0
   11.0785    5.8290    0.0000 C   0  0
   10.3558    6.2434    0.0000 C   0  0
    9.6331    5.8290    0.0000 C   0  0
    8.9104    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4651    6.2434    0.0000 C   0  0
    6.7424    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.1174    7.3734    0.0000 C   0  0
   14.3947    6.9604    0.0000 C   0  0
   13.6720    7.3734    0.0000 C   0  0
   12.9494    6.9604    0.0000 C   0  0
   12.2267    7.3734    0.0000 C   0  0
   11.5040    6.9604    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0587    7.3734    0.0000 C   0  0
    9.3360    6.9604    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1680    6.9604    0.0000 C   0  0
    6.4453    7.3734    0.0000 C   0  0
    5.7227    6.9604    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2888   10.0291    0.0000 C   0  0
   18.5661    9.6152    0.0000 C   0  0
   17.8435   10.0291    0.0000 C   0  0
   17.1208    9.6152    0.0000 C   0  0
   16.3981   10.0291    0.0000 C   0  0
   15.6754    9.6152    0.0000 C   0  0
   14.9528   10.0291    0.0000 C   0  0
   14.2301    9.6152    0.0000 C   0  0
   13.5074   10.0291    0.0000 C   0  0
   12.7848    9.6152    0.0000 C   0  0
   12.0621   10.0291    0.0000 C   0  0
   11.3394   10.0291    0.0000 C   0  0
   10.6168    9.6152    0.0000 C   0  0
    9.8941   10.0291    0.0000 C   0  0
    9.1714    9.6152    0.0000 C   0  0
    8.4487   10.0291    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
    7.0034   10.0291    0.0000 C   0  0
    6.2807    9.6152    0.0000 C   0  0
    5.5581   10.0291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010833

> <Synonyms>
LMGL03010833

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010833

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23545

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0563    7.3590    0.0000 C   0  0
   19.3434    6.9486    0.0000 C   0  0  1  0  0  0
   18.6308    7.3590    0.0000 C   0  0
   17.9179    6.9486    0.0000 O   0  0
   17.2053    7.3590    0.0000 C   0  0
   17.2053    8.1827    0.0000 O   0  0
   18.9314    6.2359    0.0000 O   0  0
   18.2187    5.8239    0.0000 C   0  0
   18.2187    5.0000    0.0000 O   0  0
   17.5061    6.2359    0.0000 C   0  0
   16.4926    6.9486    0.0000 C   0  0
   20.0563    8.1820    0.0000 O   0  0
   20.6382    8.7640    0.0000 C   0  0
   20.6382    9.5871    0.0000 C   0  0
   21.3510    8.3524    0.0000 O   0  0
   16.7879    5.8239    0.0000 C   0  0
   16.0697    6.2359    0.0000 C   0  0
   15.3514    5.8239    0.0000 C   0  0
   14.6331    6.2359    0.0000 C   0  0
   13.9148    5.8239    0.0000 C   0  0
   13.1965    6.2359    0.0000 C   0  0
   12.4782    5.8239    0.0000 C   0  0
   11.7599    6.2359    0.0000 C   0  0
   11.0416    5.8239    0.0000 C   0  0
   10.3233    6.2359    0.0000 C   0  0
    9.6050    5.8239    0.0000 C   0  0
    8.8868    6.2359    0.0000 C   0  0
    8.1685    5.8239    0.0000 C   0  0
    7.4502    6.2359    0.0000 C   0  0
    6.7319    5.8239    0.0000 C   0  0
    6.0136    6.2359    0.0000 C   0  0
   15.7744    7.3590    0.0000 C   0  0
   15.0561    6.9486    0.0000 C   0  0
   14.3378    7.3590    0.0000 C   0  0
   13.6195    6.9486    0.0000 C   0  0
   12.9012    7.3590    0.0000 C   0  0
   12.1829    6.9486    0.0000 C   0  0
   11.4646    7.3590    0.0000 C   0  0
   10.7463    6.9486    0.0000 C   0  0
   10.0280    7.3590    0.0000 C   0  0
    9.3097    6.9486    0.0000 C   0  0
    8.5915    7.3590    0.0000 C   0  0
    7.8732    6.9486    0.0000 C   0  0
    7.1549    7.3590    0.0000 C   0  0
    6.4366    6.9486    0.0000 C   0  0
    5.7183    7.3590    0.0000 C   0  0
    5.0000    6.9486    0.0000 C   0  0
   19.9205    9.9986    0.0000 C   0  0
   19.2022    9.5872    0.0000 C   0  0
   18.4839    9.9986    0.0000 C   0  0
   17.7656    9.5872    0.0000 C   0  0
   17.0473    9.9986    0.0000 C   0  0
   16.3290    9.5872    0.0000 C   0  0
   15.6108    9.9986    0.0000 C   0  0
   14.8925    9.5872    0.0000 C   0  0
   14.1742    9.9986    0.0000 C   0  0
   13.4559    9.5872    0.0000 C   0  0
   12.7376    9.9986    0.0000 C   0  0
   12.0193    9.9986    0.0000 C   0  0
   11.3010    9.5872    0.0000 C   0  0
   10.5827    9.9986    0.0000 C   0  0
    9.8644    9.5872    0.0000 C   0  0
    9.1461    9.9986    0.0000 C   0  0
    8.4278    9.5872    0.0000 C   0  0
    7.7096    9.9986    0.0000 C   0  0
    6.9913    9.5872    0.0000 C   0  0
    6.2730    9.9986    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010834

> <Synonyms>
LMGL03010834

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010834

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23546

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.8210    7.3686    0.0000 C   0  0
   19.1052    6.9565    0.0000 C   0  0  1  0  0  0
   18.3897    7.3686    0.0000 C   0  0
   17.6739    6.9565    0.0000 O   0  0
   16.9584    7.3686    0.0000 C   0  0
   16.9584    8.1957    0.0000 O   0  0
   18.6916    6.2409    0.0000 O   0  0
   17.9760    5.8273    0.0000 C   0  0
   17.9760    5.0000    0.0000 O   0  0
   17.2605    6.2409    0.0000 C   0  0
   16.2428    6.9565    0.0000 C   0  0
   19.8210    8.1950    0.0000 O   0  0
   20.4053    8.7793    0.0000 C   0  0
   20.4053    9.6057    0.0000 C   0  0
   21.1210    8.3661    0.0000 O   0  0
   16.5394    5.8273    0.0000 C   0  0
   15.8182    6.2409    0.0000 C   0  0
   15.0970    5.8273    0.0000 C   0  0
   14.3757    6.2409    0.0000 C   0  0
   13.6545    5.8273    0.0000 C   0  0
   12.9333    6.2409    0.0000 C   0  0
   12.2121    5.8273    0.0000 C   0  0
   11.4909    6.2409    0.0000 C   0  0
   10.7697    5.8273    0.0000 C   0  0
   10.0485    6.2409    0.0000 C   0  0
    9.3273    5.8273    0.0000 C   0  0
    8.6061    6.2409    0.0000 C   0  0
    7.8848    5.8273    0.0000 C   0  0
    7.1636    6.2409    0.0000 C   0  0
    6.4424    5.8273    0.0000 C   0  0
    5.7212    6.2409    0.0000 C   0  0
    5.0000    5.8273    0.0000 C   0  0
   15.5217    7.3686    0.0000 C   0  0
   14.8005    6.9565    0.0000 C   0  0
   14.0792    7.3686    0.0000 C   0  0
   13.3580    6.9565    0.0000 C   0  0
   12.6368    7.3686    0.0000 C   0  0
   11.9156    6.9565    0.0000 C   0  0
   11.1944    7.3686    0.0000 C   0  0
   10.4732    6.9565    0.0000 C   0  0
    9.7520    7.3686    0.0000 C   0  0
    9.0308    6.9565    0.0000 C   0  0
    8.3096    7.3686    0.0000 C   0  0
    7.5883    6.9565    0.0000 C   0  0
    6.8671    7.3686    0.0000 C   0  0
    6.1459    6.9565    0.0000 C   0  0
   19.6847   10.0189    0.0000 C   0  0
   18.9635    9.6058    0.0000 C   0  0
   18.2422   10.0189    0.0000 C   0  0
   17.5210    9.6058    0.0000 C   0  0
   16.7998   10.0189    0.0000 C   0  0
   16.0786    9.6058    0.0000 C   0  0
   15.3574   10.0189    0.0000 C   0  0
   14.6362    9.6058    0.0000 C   0  0
   13.9150    9.6058    0.0000 C   0  0
   13.1938   10.0189    0.0000 C   0  0
   12.4726    9.6058    0.0000 C   0  0
   11.7513    9.6058    0.0000 C   0  0
   11.0301   10.0189    0.0000 C   0  0
   10.3089    9.6058    0.0000 C   0  0
    9.5877    9.6058    0.0000 C   0  0
    8.8665   10.0189    0.0000 C   0  0
    8.1453    9.6058    0.0000 C   0  0
    7.4241   10.0189    0.0000 C   0  0
    6.7029    9.6058    0.0000 C   0  0
    5.9816   10.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010835

> <Synonyms>
LMGL03010835

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010835

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23547

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2181    7.3885    0.0000 C   0  0
   18.4963    6.9729    0.0000 C   0  0  1  0  0  0
   17.7748    7.3885    0.0000 C   0  0
   17.0530    6.9729    0.0000 O   0  0
   16.3315    7.3885    0.0000 C   0  0
   16.3315    8.2225    0.0000 O   0  0
   18.0793    6.2513    0.0000 O   0  0
   17.3576    5.8342    0.0000 C   0  0
   17.3576    5.0000    0.0000 O   0  0
   16.6361    6.2513    0.0000 C   0  0
   15.6099    6.9729    0.0000 C   0  0
   19.2181    8.2218    0.0000 O   0  0
   19.8073    8.8111    0.0000 C   0  0
   19.8073    9.6444    0.0000 C   0  0
   20.5290    8.3943    0.0000 O   0  0
   15.9090    5.8342    0.0000 C   0  0
   15.1817    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7272    6.2513    0.0000 C   0  0
   12.9999    5.8342    0.0000 C   0  0
   12.2726    6.2513    0.0000 C   0  0
   11.5454    5.8342    0.0000 C   0  0
   10.8181    5.8342    0.0000 C   0  0
   10.0909    6.2513    0.0000 C   0  0
    9.3636    5.8342    0.0000 C   0  0
    8.6363    5.8342    0.0000 C   0  0
    7.9091    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   14.8827    7.3885    0.0000 C   0  0
   14.1555    6.9729    0.0000 C   0  0
   13.4282    7.3885    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9737    7.3885    0.0000 C   0  0
   11.2464    6.9729    0.0000 C   0  0
   10.5191    7.3885    0.0000 C   0  0
    9.7919    7.3885    0.0000 C   0  0
    9.0646    6.9729    0.0000 C   0  0
    8.3373    7.3885    0.0000 C   0  0
    7.6101    6.9729    0.0000 C   0  0
    6.8828    7.3885    0.0000 C   0  0
    6.1555    6.9729    0.0000 C   0  0
    5.4283    7.3885    0.0000 C   0  0
   19.0807   10.0611    0.0000 C   0  0
   18.3534    9.6445    0.0000 C   0  0
   17.6261   10.0611    0.0000 C   0  0
   16.8989    9.6445    0.0000 C   0  0
   16.1716   10.0611    0.0000 C   0  0
   15.4443    9.6445    0.0000 C   0  0
   14.7171   10.0611    0.0000 C   0  0
   13.9898    9.6445    0.0000 C   0  0
   13.2625    9.6445    0.0000 C   0  0
   12.5353   10.0611    0.0000 C   0  0
   11.8080    9.6445    0.0000 C   0  0
   11.0807    9.6445    0.0000 C   0  0
   10.3535   10.0611    0.0000 C   0  0
    9.6262    9.6445    0.0000 C   0  0
    8.8989    9.6445    0.0000 C   0  0
    8.1717   10.0611    0.0000 C   0  0
    7.4444    9.6445    0.0000 C   0  0
    6.7172   10.0611    0.0000 C   0  0
    5.9899    9.6445    0.0000 C   0  0
    5.2626   10.0611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010836

> <Synonyms>
LMGL03010836

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010836

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23548

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4550    7.3782    0.0000 C   0  0
   18.7363    6.9645    0.0000 C   0  0  1  0  0  0
   18.0178    7.3782    0.0000 C   0  0
   17.2991    6.9645    0.0000 O   0  0
   16.5807    7.3782    0.0000 C   0  0
   16.5807    8.2087    0.0000 O   0  0
   18.3210    6.2459    0.0000 O   0  0
   17.6025    5.8307    0.0000 C   0  0
   17.6025    5.0000    0.0000 O   0  0
   16.8840    6.2459    0.0000 C   0  0
   15.8622    6.9645    0.0000 C   0  0
   19.4550    8.2080    0.0000 O   0  0
   20.0416    8.7948    0.0000 C   0  0
   20.0416    9.6245    0.0000 C   0  0
   20.7603    8.3798    0.0000 O   0  0
   16.1600    5.8307    0.0000 C   0  0
   15.4358    6.2459    0.0000 C   0  0
   14.7117    5.8307    0.0000 C   0  0
   13.9875    6.2459    0.0000 C   0  0
   13.2634    5.8307    0.0000 C   0  0
   12.5392    6.2459    0.0000 C   0  0
   11.8151    5.8307    0.0000 C   0  0
   11.0909    5.8307    0.0000 C   0  0
   10.3668    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9185    5.8307    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4702    5.8307    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0219    5.8307    0.0000 C   0  0
    5.2977    6.2459    0.0000 C   0  0
   15.1381    7.3782    0.0000 C   0  0
   14.4140    6.9645    0.0000 C   0  0
   13.6898    7.3782    0.0000 C   0  0
   12.9657    6.9645    0.0000 C   0  0
   12.2415    7.3782    0.0000 C   0  0
   11.5174    6.9645    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0691    6.9645    0.0000 C   0  0
    9.3449    7.3782    0.0000 C   0  0
    8.6208    6.9645    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1725    6.9645    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7242    6.9645    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3181   10.0394    0.0000 C   0  0
   18.5939    9.6246    0.0000 C   0  0
   17.8698   10.0394    0.0000 C   0  0
   17.1456    9.6246    0.0000 C   0  0
   16.4215   10.0394    0.0000 C   0  0
   15.6973    9.6246    0.0000 C   0  0
   14.9732   10.0394    0.0000 C   0  0
   14.2490    9.6246    0.0000 C   0  0
   13.5249    9.6246    0.0000 C   0  0
   12.8007   10.0394    0.0000 C   0  0
   12.0766    9.6246    0.0000 C   0  0
   11.3524    9.6246    0.0000 C   0  0
   10.6283   10.0394    0.0000 C   0  0
    9.9041    9.6246    0.0000 C   0  0
    9.1800    9.6246    0.0000 C   0  0
    8.4558   10.0394    0.0000 C   0  0
    7.7317    9.6246    0.0000 C   0  0
    7.0075   10.0394    0.0000 C   0  0
    6.2834    9.6246    0.0000 C   0  0
    5.5592   10.0394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010837

> <Synonyms>
LMGL03010837

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010837

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23549

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4548    7.3782    0.0000 C   0  0
   18.7361    6.9644    0.0000 C   0  0  1  0  0  0
   18.0177    7.3782    0.0000 C   0  0
   17.2989    6.9644    0.0000 O   0  0
   16.5805    7.3782    0.0000 C   0  0
   16.5805    8.2087    0.0000 O   0  0
   18.3208    6.2459    0.0000 O   0  0
   17.6023    5.8307    0.0000 C   0  0
   17.6023    5.0000    0.0000 O   0  0
   16.8839    6.2459    0.0000 C   0  0
   15.8620    6.9644    0.0000 C   0  0
   19.4548    8.2079    0.0000 O   0  0
   20.0414    8.7947    0.0000 C   0  0
   20.0414    9.6245    0.0000 C   0  0
   20.7600    8.3797    0.0000 O   0  0
   16.1598    5.8307    0.0000 C   0  0
   15.4357    6.2459    0.0000 C   0  0
   14.7115    5.8307    0.0000 C   0  0
   13.9874    6.2459    0.0000 C   0  0
   13.2633    5.8307    0.0000 C   0  0
   12.5391    6.2459    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0908    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1943    5.8307    0.0000 C   0  0
    7.4701    6.2459    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0218    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.1380    7.3782    0.0000 C   0  0
   14.4138    6.9644    0.0000 C   0  0
   13.6897    7.3782    0.0000 C   0  0
   12.9656    6.9644    0.0000 C   0  0
   12.2414    7.3782    0.0000 C   0  0
   11.5173    6.9644    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3449    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    6.9644    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9644    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9644    0.0000 C   0  0
   19.3179   10.0393    0.0000 C   0  0
   18.5938    9.6245    0.0000 C   0  0
   17.8696   10.0393    0.0000 C   0  0
   17.1455    9.6245    0.0000 C   0  0
   16.4213   10.0393    0.0000 C   0  0
   15.6972    9.6245    0.0000 C   0  0
   14.9730   10.0393    0.0000 C   0  0
   14.2489    9.6245    0.0000 C   0  0
   13.5248    9.6245    0.0000 C   0  0
   12.8006   10.0393    0.0000 C   0  0
   12.0765    9.6245    0.0000 C   0  0
   11.3523    9.6245    0.0000 C   0  0
   10.6282   10.0393    0.0000 C   0  0
    9.9040    9.6245    0.0000 C   0  0
    9.1799    9.6245    0.0000 C   0  0
    8.4558   10.0393    0.0000 C   0  0
    7.7316    9.6245    0.0000 C   0  0
    7.0075   10.0393    0.0000 C   0  0
    6.2833    9.6245    0.0000 C   0  0
    5.5592   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010838

> <Synonyms>
LMGL03010838

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010838

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23550

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4546    7.3782    0.0000 C   0  0
   18.7359    6.9644    0.0000 C   0  0  1  0  0  0
   18.0175    7.3782    0.0000 C   0  0
   17.2988    6.9644    0.0000 O   0  0
   16.5804    7.3782    0.0000 C   0  0
   16.5804    8.2086    0.0000 O   0  0
   18.3206    6.2459    0.0000 O   0  0
   17.6021    5.8306    0.0000 C   0  0
   17.6021    5.0000    0.0000 O   0  0
   16.8837    6.2459    0.0000 C   0  0
   15.8619    6.9644    0.0000 C   0  0
   19.4546    8.2079    0.0000 O   0  0
   20.0412    8.7947    0.0000 C   0  0
   20.0412    9.6244    0.0000 C   0  0
   20.7598    8.3797    0.0000 O   0  0
   16.1597    5.8306    0.0000 C   0  0
   15.4355    6.2459    0.0000 C   0  0
   14.7114    5.8306    0.0000 C   0  0
   13.9873    6.2459    0.0000 C   0  0
   13.2632    5.8306    0.0000 C   0  0
   12.5390    6.2459    0.0000 C   0  0
   11.8149    5.8306    0.0000 C   0  0
   11.0908    6.2459    0.0000 C   0  0
   10.3666    5.8306    0.0000 C   0  0
    9.6425    6.2459    0.0000 C   0  0
    8.9184    5.8306    0.0000 C   0  0
    8.1942    6.2459    0.0000 C   0  0
    7.4701    5.8306    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0218    5.8306    0.0000 C   0  0
    5.2977    6.2459    0.0000 C   0  0
   15.1378    7.3782    0.0000 C   0  0
   14.4137    6.9644    0.0000 C   0  0
   13.6896    7.3782    0.0000 C   0  0
   12.9655    6.9644    0.0000 C   0  0
   12.2413    7.3782    0.0000 C   0  0
   11.5172    6.9644    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0689    7.3782    0.0000 C   0  0
    9.3448    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8965    7.3782    0.0000 C   0  0
    7.1724    6.9644    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3177   10.0393    0.0000 C   0  0
   18.5936    9.6245    0.0000 C   0  0
   17.8694   10.0393    0.0000 C   0  0
   17.1453    9.6245    0.0000 C   0  0
   16.4212   10.0393    0.0000 C   0  0
   15.6970    9.6245    0.0000 C   0  0
   14.9729   10.0393    0.0000 C   0  0
   14.2488    9.6245    0.0000 C   0  0
   13.5246    9.6245    0.0000 C   0  0
   12.8005   10.0393    0.0000 C   0  0
   12.0764    9.6245    0.0000 C   0  0
   11.3522    9.6245    0.0000 C   0  0
   10.6281   10.0393    0.0000 C   0  0
    9.9040    9.6245    0.0000 C   0  0
    9.1799    9.6245    0.0000 C   0  0
    8.4557   10.0393    0.0000 C   0  0
    7.7316    9.6245    0.0000 C   0  0
    7.0075   10.0393    0.0000 C   0  0
    6.2833    9.6245    0.0000 C   0  0
    5.5592   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010839

> <Synonyms>
LMGL03010839

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010839

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23551

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1597    7.3786    0.0000 C   0  0
   18.4409    6.9648    0.0000 C   0  0  1  0  0  0
   17.7223    7.3786    0.0000 C   0  0
   17.0035    6.9648    0.0000 O   0  0
   16.2849    7.3786    0.0000 C   0  0
   16.2849    8.2093    0.0000 O   0  0
   18.0255    6.2462    0.0000 O   0  0
   17.3069    5.8308    0.0000 C   0  0
   17.3069    5.0000    0.0000 O   0  0
   16.5883    6.2462    0.0000 C   0  0
   15.5663    6.9648    0.0000 C   0  0
   19.1597    8.2085    0.0000 O   0  0
   19.7465    8.7954    0.0000 C   0  0
   19.7465    9.6253    0.0000 C   0  0
   20.4652    8.3804    0.0000 O   0  0
   15.8642    5.8308    0.0000 C   0  0
   15.1399    6.2462    0.0000 C   0  0
   14.4156    5.8308    0.0000 C   0  0
   13.6913    6.2462    0.0000 C   0  0
   12.9670    5.8308    0.0000 C   0  0
   12.2428    6.2462    0.0000 C   0  0
   11.5185    5.8308    0.0000 C   0  0
   10.7942    5.8308    0.0000 C   0  0
   10.0699    6.2462    0.0000 C   0  0
    9.3457    5.8308    0.0000 C   0  0
    8.6214    5.8308    0.0000 C   0  0
    7.8971    6.2462    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4486    5.8308    0.0000 C   0  0
    5.7243    6.2462    0.0000 C   0  0
    5.0000    5.8308    0.0000 C   0  0
   14.8421    7.3786    0.0000 C   0  0
   14.1178    6.9648    0.0000 C   0  0
   13.3936    7.3786    0.0000 C   0  0
   12.6693    6.9648    0.0000 C   0  0
   11.9450    7.3786    0.0000 C   0  0
   11.2207    6.9648    0.0000 C   0  0
   10.4965    7.3786    0.0000 C   0  0
    9.7722    6.9648    0.0000 C   0  0
    9.0479    7.3786    0.0000 C   0  0
    8.3236    6.9648    0.0000 C   0  0
    7.5993    7.3786    0.0000 C   0  0
    6.8751    6.9648    0.0000 C   0  0
    6.1508    7.3786    0.0000 C   0  0
    5.4265    6.9648    0.0000 C   0  0
   19.0228   10.0403    0.0000 C   0  0
   18.2985    9.6254    0.0000 C   0  0
   17.5743   10.0403    0.0000 C   0  0
   16.8500    9.6254    0.0000 C   0  0
   16.1257   10.0403    0.0000 C   0  0
   15.4014    9.6254    0.0000 C   0  0
   14.6771   10.0403    0.0000 C   0  0
   13.9529    9.6254    0.0000 C   0  0
   13.2286   10.0403    0.0000 C   0  0
   12.5043    9.6254    0.0000 C   0  0
   11.7800   10.0403    0.0000 C   0  0
   11.0558   10.0403    0.0000 C   0  0
   10.3315    9.6254    0.0000 C   0  0
    9.6072   10.0403    0.0000 C   0  0
    8.8829   10.0403    0.0000 C   0  0
    8.1587    9.6254    0.0000 C   0  0
    7.4344   10.0403    0.0000 C   0  0
    6.7101    9.6254    0.0000 C   0  0
    5.9858   10.0403    0.0000 C   0  0
    5.2615    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010840

> <Synonyms>
LMGL03010840

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010840

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23552

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1595    7.3786    0.0000 C   0  0
   18.4407    6.9648    0.0000 C   0  0  1  0  0  0
   17.7222    7.3786    0.0000 C   0  0
   17.0033    6.9648    0.0000 O   0  0
   16.2848    7.3786    0.0000 C   0  0
   16.2848    8.2092    0.0000 O   0  0
   18.0253    6.2461    0.0000 O   0  0
   17.3067    5.8308    0.0000 C   0  0
   17.3067    5.0000    0.0000 O   0  0
   16.5882    6.2461    0.0000 C   0  0
   15.5662    6.9648    0.0000 C   0  0
   19.1595    8.2085    0.0000 O   0  0
   19.7463    8.7954    0.0000 C   0  0
   19.7463    9.6252    0.0000 C   0  0
   20.4650    8.3803    0.0000 O   0  0
   15.8640    5.8308    0.0000 C   0  0
   15.1397    6.2461    0.0000 C   0  0
   14.4155    5.8308    0.0000 C   0  0
   13.6912    6.2461    0.0000 C   0  0
   12.9669    5.8308    0.0000 C   0  0
   12.2427    6.2461    0.0000 C   0  0
   11.5184    5.8308    0.0000 C   0  0
   10.7941    5.8308    0.0000 C   0  0
   10.0699    6.2461    0.0000 C   0  0
    9.3456    5.8308    0.0000 C   0  0
    8.6213    5.8308    0.0000 C   0  0
    7.8971    6.2461    0.0000 C   0  0
    7.1728    5.8308    0.0000 C   0  0
    6.4485    6.2461    0.0000 C   0  0
    5.7243    5.8308    0.0000 C   0  0
    5.0000    6.2461    0.0000 C   0  0
   14.8420    7.3786    0.0000 C   0  0
   14.1177    6.9648    0.0000 C   0  0
   13.3934    7.3786    0.0000 C   0  0
   12.6692    6.9648    0.0000 C   0  0
   11.9449    7.3786    0.0000 C   0  0
   11.2206    6.9648    0.0000 C   0  0
   10.4964    7.3786    0.0000 C   0  0
    9.7721    7.3786    0.0000 C   0  0
    9.0478    6.9648    0.0000 C   0  0
    8.3236    7.3786    0.0000 C   0  0
    7.5993    6.9648    0.0000 C   0  0
    6.8750    7.3786    0.0000 C   0  0
    6.1508    6.9648    0.0000 C   0  0
    5.4265    7.3786    0.0000 C   0  0
   19.0226   10.0402    0.0000 C   0  0
   18.2983    9.6254    0.0000 C   0  0
   17.5741   10.0402    0.0000 C   0  0
   16.8498    9.6254    0.0000 C   0  0
   16.1255   10.0402    0.0000 C   0  0
   15.4013    9.6254    0.0000 C   0  0
   14.6770   10.0402    0.0000 C   0  0
   13.9527    9.6254    0.0000 C   0  0
   13.2285   10.0402    0.0000 C   0  0
   12.5042    9.6254    0.0000 C   0  0
   11.7799   10.0402    0.0000 C   0  0
   11.0557   10.0402    0.0000 C   0  0
   10.3314    9.6254    0.0000 C   0  0
    9.6071   10.0402    0.0000 C   0  0
    8.8829   10.0402    0.0000 C   0  0
    8.1586    9.6254    0.0000 C   0  0
    7.4343   10.0402    0.0000 C   0  0
    6.7101    9.6254    0.0000 C   0  0
    5.9858   10.0402    0.0000 C   0  0
    5.2615    9.6254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010841

> <Synonyms>
LMGL03010841

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010841

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23553

> <Molecular_Formula>
C59H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3965    7.3686    0.0000 C   0  0
   18.6807    6.9565    0.0000 C   0  0  1  0  0  0
   17.9652    7.3686    0.0000 C   0  0
   17.2494    6.9565    0.0000 O   0  0
   16.5339    7.3686    0.0000 C   0  0
   16.5339    8.1957    0.0000 O   0  0
   18.2671    6.2409    0.0000 O   0  0
   17.5515    5.8273    0.0000 C   0  0
   17.5515    5.0000    0.0000 O   0  0
   16.8360    6.2409    0.0000 C   0  0
   15.8183    6.9565    0.0000 C   0  0
   19.3965    8.1950    0.0000 O   0  0
   19.9808    8.7794    0.0000 C   0  0
   19.9808    9.6058    0.0000 C   0  0
   20.6966    8.3661    0.0000 O   0  0
   16.1149    5.8273    0.0000 C   0  0
   15.3936    6.2409    0.0000 C   0  0
   14.6724    5.8273    0.0000 C   0  0
   13.9512    6.2409    0.0000 C   0  0
   13.2300    5.8273    0.0000 C   0  0
   12.5087    6.2409    0.0000 C   0  0
   11.7875    5.8273    0.0000 C   0  0
   11.0663    5.8273    0.0000 C   0  0
   10.3451    6.2409    0.0000 C   0  0
    9.6239    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1814    5.8273    0.0000 C   0  0
    7.4602    6.2409    0.0000 C   0  0
    6.7390    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
    5.2965    5.8273    0.0000 C   0  0
   15.0971    7.3686    0.0000 C   0  0
   14.3759    6.9565    0.0000 C   0  0
   13.6547    7.3686    0.0000 C   0  0
   12.9335    6.9565    0.0000 C   0  0
   12.2122    7.3686    0.0000 C   0  0
   11.4910    6.9565    0.0000 C   0  0
   10.7698    7.3686    0.0000 C   0  0
   10.0486    6.9565    0.0000 C   0  0
    9.3273    7.3686    0.0000 C   0  0
    8.6061    6.9565    0.0000 C   0  0
    7.8849    7.3686    0.0000 C   0  0
    7.1637    6.9565    0.0000 C   0  0
    6.4424    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.2602   10.0190    0.0000 C   0  0
   18.5390    9.6059    0.0000 C   0  0
   17.8178   10.0190    0.0000 C   0  0
   17.0965    9.6059    0.0000 C   0  0
   16.3753   10.0190    0.0000 C   0  0
   15.6541    9.6059    0.0000 C   0  0
   14.9329   10.0190    0.0000 C   0  0
   14.2116    9.6059    0.0000 C   0  0
   13.4904   10.0190    0.0000 C   0  0
   12.7692    9.6059    0.0000 C   0  0
   12.0480   10.0190    0.0000 C   0  0
   11.3267   10.0190    0.0000 C   0  0
   10.6055    9.6059    0.0000 C   0  0
    9.8843   10.0190    0.0000 C   0  0
    9.1631   10.0190    0.0000 C   0  0
    8.4418    9.6059    0.0000 C   0  0
    7.7206   10.0190    0.0000 C   0  0
    6.9994    9.6059    0.0000 C   0  0
    6.2782   10.0190    0.0000 C   0  0
    5.5569    9.6059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010842

> <Synonyms>
LMGL03010842

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010842

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23554

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.3963    7.3686    0.0000 C   0  0
   18.6805    6.9565    0.0000 C   0  0  1  0  0  0
   17.9650    7.3686    0.0000 C   0  0
   17.2492    6.9565    0.0000 O   0  0
   16.5337    7.3686    0.0000 C   0  0
   16.5337    8.1957    0.0000 O   0  0
   18.2669    6.2409    0.0000 O   0  0
   17.5513    5.8273    0.0000 C   0  0
   17.5513    5.0000    0.0000 O   0  0
   16.8358    6.2409    0.0000 C   0  0
   15.8181    6.9565    0.0000 C   0  0
   19.3963    8.1950    0.0000 O   0  0
   19.9806    8.7794    0.0000 C   0  0
   19.9806    9.6058    0.0000 C   0  0
   20.6963    8.3661    0.0000 O   0  0
   16.1147    5.8273    0.0000 C   0  0
   15.3935    6.2409    0.0000 C   0  0
   14.6723    5.8273    0.0000 C   0  0
   13.9511    6.2409    0.0000 C   0  0
   13.2299    5.8273    0.0000 C   0  0
   12.5086    6.2409    0.0000 C   0  0
   11.7874    5.8273    0.0000 C   0  0
   11.0662    6.2409    0.0000 C   0  0
   10.3450    5.8273    0.0000 C   0  0
    9.6238    6.2409    0.0000 C   0  0
    8.9026    5.8273    0.0000 C   0  0
    8.1814    6.2409    0.0000 C   0  0
    7.4601    5.8273    0.0000 C   0  0
    6.7389    6.2409    0.0000 C   0  0
    6.0177    5.8273    0.0000 C   0  0
    5.2965    6.2409    0.0000 C   0  0
   15.0970    7.3686    0.0000 C   0  0
   14.3758    6.9565    0.0000 C   0  0
   13.6546    7.3686    0.0000 C   0  0
   12.9334    6.9565    0.0000 C   0  0
   12.2121    7.3686    0.0000 C   0  0
   11.4909    6.9565    0.0000 C   0  0
   10.7697    7.3686    0.0000 C   0  0
   10.0485    7.3686    0.0000 C   0  0
    9.3273    6.9565    0.0000 C   0  0
    8.6061    7.3686    0.0000 C   0  0
    7.8849    6.9565    0.0000 C   0  0
    7.1636    7.3686    0.0000 C   0  0
    6.4424    6.9565    0.0000 C   0  0
    5.7212    7.3686    0.0000 C   0  0
    5.0000    6.9565    0.0000 C   0  0
   19.2600   10.0190    0.0000 C   0  0
   18.5388    9.6059    0.0000 C   0  0
   17.8176   10.0190    0.0000 C   0  0
   17.0964    9.6059    0.0000 C   0  0
   16.3752   10.0190    0.0000 C   0  0
   15.6539    9.6059    0.0000 C   0  0
   14.9327   10.0190    0.0000 C   0  0
   14.2115    9.6059    0.0000 C   0  0
   13.4903   10.0190    0.0000 C   0  0
   12.7691    9.6059    0.0000 C   0  0
   12.0479   10.0190    0.0000 C   0  0
   11.3267   10.0190    0.0000 C   0  0
   10.6054    9.6059    0.0000 C   0  0
    9.8842   10.0190    0.0000 C   0  0
    9.1630   10.0190    0.0000 C   0  0
    8.4418    9.6059    0.0000 C   0  0
    7.7206   10.0190    0.0000 C   0  0
    6.9994    9.6059    0.0000 C   0  0
    6.2782   10.0190    0.0000 C   0  0
    5.5569    9.6059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010843

> <Synonyms>
LMGL03010843

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010843

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23555

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.4872    7.3835    0.0000 C   0  0
   18.7668    6.9688    0.0000 C   0  0  1  0  0  0
   18.0468    7.3835    0.0000 C   0  0
   17.3265    6.9688    0.0000 O   0  0
   16.6065    7.3835    0.0000 C   0  0
   16.6065    8.2158    0.0000 O   0  0
   18.3506    6.2487    0.0000 O   0  0
   17.6305    5.8325    0.0000 C   0  0
   17.6305    5.0000    0.0000 O   0  0
   16.9105    6.2487    0.0000 C   0  0
   15.8864    6.9688    0.0000 C   0  0
   19.4872    8.2151    0.0000 O   0  0
   20.0751    8.8032    0.0000 C   0  0
   20.0751    9.6348    0.0000 C   0  0
   20.7954    8.3873    0.0000 O   0  0
   16.1848    5.8325    0.0000 C   0  0
   15.4591    6.2487    0.0000 C   0  0
   14.7333    5.8325    0.0000 C   0  0
   14.0075    6.2487    0.0000 C   0  0
   13.2818    5.8325    0.0000 C   0  0
   12.5560    6.2487    0.0000 C   0  0
   11.8303    5.8325    0.0000 C   0  0
   11.1045    5.8325    0.0000 C   0  0
   10.3787    6.2487    0.0000 C   0  0
    9.6530    5.8325    0.0000 C   0  0
    8.9272    5.8325    0.0000 C   0  0
    8.2014    6.2487    0.0000 C   0  0
    7.4757    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   15.1607    7.3835    0.0000 C   0  0
   14.4349    6.9688    0.0000 C   0  0
   13.7092    7.3835    0.0000 C   0  0
   12.9834    6.9688    0.0000 C   0  0
   12.2576    7.3835    0.0000 C   0  0
   11.5319    6.9688    0.0000 C   0  0
   10.8061    7.3835    0.0000 C   0  0
   10.0804    7.3835    0.0000 C   0  0
    9.3546    6.9688    0.0000 C   0  0
    8.6288    7.3835    0.0000 C   0  0
    7.9031    7.3835    0.0000 C   0  0
    7.1773    6.9688    0.0000 C   0  0
    6.4515    7.3835    0.0000 C   0  0
    5.7258    6.9688    0.0000 C   0  0
    5.0000    7.3835    0.0000 C   0  0
   19.3500   10.0506    0.0000 C   0  0
   18.6242    9.6349    0.0000 C   0  0
   17.8984   10.0506    0.0000 C   0  0
   17.1727    9.6349    0.0000 C   0  0
   16.4469   10.0506    0.0000 C   0  0
   15.7212    9.6349    0.0000 C   0  0
   14.9954   10.0506    0.0000 C   0  0
   14.2696    9.6349    0.0000 C   0  0
   13.5439   10.0506    0.0000 C   0  0
   12.8181    9.6349    0.0000 C   0  0
   12.0923   10.0506    0.0000 C   0  0
   11.3666   10.0506    0.0000 C   0  0
   10.6408    9.6349    0.0000 C   0  0
    9.9150   10.0506    0.0000 C   0  0
    9.1893   10.0506    0.0000 C   0  0
    8.4635    9.6349    0.0000 C   0  0
    7.7377   10.0506    0.0000 C   0  0
    7.0120    9.6349    0.0000 C   0  0
    6.2862   10.0506    0.0000 C   0  0
    5.5605    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010844

> <Synonyms>
LMGL03010844

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010844

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23556

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1889    7.3835    0.0000 C   0  0
   18.4685    6.9688    0.0000 C   0  0  1  0  0  0
   17.7485    7.3835    0.0000 C   0  0
   17.0282    6.9688    0.0000 O   0  0
   16.3082    7.3835    0.0000 C   0  0
   16.3082    8.2159    0.0000 O   0  0
   18.0523    6.2487    0.0000 O   0  0
   17.3322    5.8325    0.0000 C   0  0
   17.3322    5.0000    0.0000 O   0  0
   16.6122    6.2487    0.0000 C   0  0
   15.5880    6.9688    0.0000 C   0  0
   19.1889    8.2152    0.0000 O   0  0
   19.7768    8.8032    0.0000 C   0  0
   19.7768    9.6348    0.0000 C   0  0
   20.4971    8.3873    0.0000 O   0  0
   15.8865    5.8325    0.0000 C   0  0
   15.1608    6.2487    0.0000 C   0  0
   14.4350    5.8325    0.0000 C   0  0
   13.7092    6.2487    0.0000 C   0  0
   12.9834    5.8325    0.0000 C   0  0
   12.2577    6.2487    0.0000 C   0  0
   11.5319    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0804    6.2487    0.0000 C   0  0
    9.3546    5.8325    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9031    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7258    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   14.8624    7.3835    0.0000 C   0  0
   14.1366    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6851    6.9688    0.0000 C   0  0
   11.9593    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5078    7.3835    0.0000 C   0  0
    9.7820    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3305    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
    6.1532    7.3835    0.0000 C   0  0
    5.4274    6.9688    0.0000 C   0  0
   19.0517   10.0506    0.0000 C   0  0
   18.3259    9.6349    0.0000 C   0  0
   17.6001   10.0506    0.0000 C   0  0
   16.8744    9.6349    0.0000 C   0  0
   16.1486   10.0506    0.0000 C   0  0
   15.4228   10.0506    0.0000 C   0  0
   14.6971    9.6349    0.0000 C   0  0
   13.9713   10.0506    0.0000 C   0  0
   13.2455   10.0506    0.0000 C   0  0
   12.5198    9.6349    0.0000 C   0  0
   11.7940   10.0506    0.0000 C   0  0
   11.0682   10.0506    0.0000 C   0  0
   10.3425    9.6349    0.0000 C   0  0
    9.6167   10.0506    0.0000 C   0  0
    8.8909   10.0506    0.0000 C   0  0
    8.1652    9.6349    0.0000 C   0  0
    7.4394   10.0506    0.0000 C   0  0
    6.7136    9.6349    0.0000 C   0  0
    5.9879   10.0506    0.0000 C   0  0
    5.2621    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010845

> <Synonyms>
LMGL03010845

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010845

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23557

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1887    7.3835    0.0000 C   0  0
   18.4683    6.9688    0.0000 C   0  0  1  0  0  0
   17.7483    7.3835    0.0000 C   0  0
   17.0280    6.9688    0.0000 O   0  0
   16.3080    7.3835    0.0000 C   0  0
   16.3080    8.2158    0.0000 O   0  0
   18.0521    6.2487    0.0000 O   0  0
   17.3320    5.8325    0.0000 C   0  0
   17.3320    5.0000    0.0000 O   0  0
   16.6120    6.2487    0.0000 C   0  0
   15.5879    6.9688    0.0000 C   0  0
   19.1887    8.2151    0.0000 O   0  0
   19.7766    8.8032    0.0000 C   0  0
   19.7766    9.6348    0.0000 C   0  0
   20.4968    8.3873    0.0000 O   0  0
   15.8864    5.8325    0.0000 C   0  0
   15.1606    6.2487    0.0000 C   0  0
   14.4348    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9833    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0803    6.2487    0.0000 C   0  0
    9.3545    5.8325    0.0000 C   0  0
    8.6288    6.2487    0.0000 C   0  0
    7.9030    5.8325    0.0000 C   0  0
    7.1773    6.2487    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   14.8622    7.3835    0.0000 C   0  0
   14.1365    6.9688    0.0000 C   0  0
   13.4107    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7819    7.3835    0.0000 C   0  0
    9.0562    6.9688    0.0000 C   0  0
    8.3304    7.3835    0.0000 C   0  0
    7.6047    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
    6.1531    6.9688    0.0000 C   0  0
    5.4274    7.3835    0.0000 C   0  0
   19.0515   10.0506    0.0000 C   0  0
   18.3257    9.6349    0.0000 C   0  0
   17.6000   10.0506    0.0000 C   0  0
   16.8742    9.6349    0.0000 C   0  0
   16.1484   10.0506    0.0000 C   0  0
   15.4227   10.0506    0.0000 C   0  0
   14.6969    9.6349    0.0000 C   0  0
   13.9712   10.0506    0.0000 C   0  0
   13.2454   10.0506    0.0000 C   0  0
   12.5197    9.6349    0.0000 C   0  0
   11.7939   10.0506    0.0000 C   0  0
   11.0681   10.0506    0.0000 C   0  0
   10.3424    9.6349    0.0000 C   0  0
    9.6166   10.0506    0.0000 C   0  0
    8.8909   10.0506    0.0000 C   0  0
    8.1651    9.6349    0.0000 C   0  0
    7.4394   10.0506    0.0000 C   0  0
    6.7136    9.6349    0.0000 C   0  0
    5.9878   10.0506    0.0000 C   0  0
    5.2621    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010846

> <Synonyms>
LMGL03010846

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010846

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23558

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4256    7.3734    0.0000 C   0  0
   18.7083    6.9605    0.0000 C   0  0  1  0  0  0
   17.9914    7.3734    0.0000 C   0  0
   17.2741    6.9605    0.0000 O   0  0
   16.5572    7.3734    0.0000 C   0  0
   16.5572    8.2022    0.0000 O   0  0
   18.2939    6.2434    0.0000 O   0  0
   17.5768    5.8290    0.0000 C   0  0
   17.5768    5.0000    0.0000 O   0  0
   16.8599    6.2434    0.0000 C   0  0
   15.8401    6.9605    0.0000 C   0  0
   19.4256    8.2015    0.0000 O   0  0
   20.0111    8.7870    0.0000 C   0  0
   20.0111    9.6151    0.0000 C   0  0
   20.7282    8.3729    0.0000 O   0  0
   16.1373    5.8290    0.0000 C   0  0
   15.4146    6.2434    0.0000 C   0  0
   14.6919    5.8290    0.0000 C   0  0
   13.9693    6.2434    0.0000 C   0  0
   13.2466    5.8290    0.0000 C   0  0
   12.5239    6.2434    0.0000 C   0  0
   11.8012    5.8290    0.0000 C   0  0
   11.0785    6.2434    0.0000 C   0  0
   10.3559    5.8290    0.0000 C   0  0
    9.6332    6.2434    0.0000 C   0  0
    8.9105    5.8290    0.0000 C   0  0
    8.1878    6.2434    0.0000 C   0  0
    7.4651    5.8290    0.0000 C   0  0
    6.7425    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
    5.2971    6.2434    0.0000 C   0  0
   15.1175    7.3734    0.0000 C   0  0
   14.3948    6.9605    0.0000 C   0  0
   13.6722    7.3734    0.0000 C   0  0
   12.9495    6.9605    0.0000 C   0  0
   12.2268    7.3734    0.0000 C   0  0
   11.5041    6.9605    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0588    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6134    6.9605    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1680    6.9605    0.0000 C   0  0
    6.4454    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2890   10.0292    0.0000 C   0  0
   18.5663    9.6152    0.0000 C   0  0
   17.8436   10.0292    0.0000 C   0  0
   17.1210    9.6152    0.0000 C   0  0
   16.3983   10.0292    0.0000 C   0  0
   15.6756   10.0292    0.0000 C   0  0
   14.9529    9.6152    0.0000 C   0  0
   14.2302   10.0292    0.0000 C   0  0
   13.5076   10.0292    0.0000 C   0  0
   12.7849    9.6152    0.0000 C   0  0
   12.0622   10.0292    0.0000 C   0  0
   11.3395   10.0292    0.0000 C   0  0
   10.6168    9.6152    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715   10.0292    0.0000 C   0  0
    8.4488    9.6152    0.0000 C   0  0
    7.7261   10.0292    0.0000 C   0  0
    7.0034    9.6152    0.0000 C   0  0
    6.2807   10.0292    0.0000 C   0  0
    5.5581    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010847

> <Synonyms>
LMGL03010847

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010847

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23559

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5173    7.3885    0.0000 C   0  0
   18.7954    6.9729    0.0000 C   0  0  1  0  0  0
   18.0739    7.3885    0.0000 C   0  0
   17.3521    6.9729    0.0000 O   0  0
   16.6306    7.3885    0.0000 C   0  0
   16.6306    8.2225    0.0000 O   0  0
   18.3784    6.2513    0.0000 O   0  0
   17.6567    5.8342    0.0000 C   0  0
   17.6567    5.0000    0.0000 O   0  0
   16.9352    6.2513    0.0000 C   0  0
   15.9090    6.9729    0.0000 C   0  0
   19.5173    8.2218    0.0000 O   0  0
   20.1064    8.8111    0.0000 C   0  0
   20.1064    9.6444    0.0000 C   0  0
   20.8282    8.3943    0.0000 O   0  0
   16.2081    5.8342    0.0000 C   0  0
   15.4808    6.2513    0.0000 C   0  0
   14.7535    5.8342    0.0000 C   0  0
   14.0262    6.2513    0.0000 C   0  0
   13.2990    5.8342    0.0000 C   0  0
   12.5717    6.2513    0.0000 C   0  0
   11.8444    5.8342    0.0000 C   0  0
   11.1172    5.8342    0.0000 C   0  0
   10.3899    6.2513    0.0000 C   0  0
    9.6626    5.8342    0.0000 C   0  0
    8.9353    5.8342    0.0000 C   0  0
    8.2081    6.2513    0.0000 C   0  0
    7.4808    5.8342    0.0000 C   0  0
    6.7535    6.2513    0.0000 C   0  0
    6.0263    5.8342    0.0000 C   0  0
   15.1818    7.3885    0.0000 C   0  0
   14.4545    6.9729    0.0000 C   0  0
   13.7273    7.3885    0.0000 C   0  0
   13.0000    6.9729    0.0000 C   0  0
   12.2727    7.3885    0.0000 C   0  0
   11.5454    6.9729    0.0000 C   0  0
   10.8182    7.3885    0.0000 C   0  0
   10.0909    7.3885    0.0000 C   0  0
    9.3636    6.9729    0.0000 C   0  0
    8.6364    7.3885    0.0000 C   0  0
    7.9091    6.9729    0.0000 C   0  0
    7.1818    7.3885    0.0000 C   0  0
    6.4545    6.9729    0.0000 C   0  0
    5.7273    7.3885    0.0000 C   0  0
    5.0000    6.9729    0.0000 C   0  0
   19.3798   10.0611    0.0000 C   0  0
   18.6525    9.6445    0.0000 C   0  0
   17.9252   10.0611    0.0000 C   0  0
   17.1980    9.6445    0.0000 C   0  0
   16.4707   10.0611    0.0000 C   0  0
   15.7434   10.0611    0.0000 C   0  0
   15.0161    9.6445    0.0000 C   0  0
   14.2889   10.0611    0.0000 C   0  0
   13.5616   10.0611    0.0000 C   0  0
   12.8343    9.6445    0.0000 C   0  0
   12.1071   10.0611    0.0000 C   0  0
   11.3798   10.0611    0.0000 C   0  0
   10.6525    9.6445    0.0000 C   0  0
    9.9252   10.0611    0.0000 C   0  0
    9.1980   10.0611    0.0000 C   0  0
    8.4707    9.6445    0.0000 C   0  0
    7.7434   10.0611    0.0000 C   0  0
    7.0162    9.6445    0.0000 C   0  0
    6.2889   10.0611    0.0000 C   0  0
    5.5616    9.6445    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010848

> <Synonyms>
LMGL03010848

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010848

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23560

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1888    7.3835    0.0000 C   0  0
   18.4685    6.9688    0.0000 C   0  0  1  0  0  0
   17.7485    7.3835    0.0000 C   0  0
   17.0281    6.9688    0.0000 O   0  0
   16.3081    7.3835    0.0000 C   0  0
   16.3081    8.2158    0.0000 O   0  0
   18.0523    6.2487    0.0000 O   0  0
   17.3321    5.8325    0.0000 C   0  0
   17.3321    5.0000    0.0000 O   0  0
   16.6121    6.2487    0.0000 C   0  0
   15.5880    6.9688    0.0000 C   0  0
   19.1888    8.2151    0.0000 O   0  0
   19.7768    8.8032    0.0000 C   0  0
   19.7768    9.6348    0.0000 C   0  0
   20.4970    8.3873    0.0000 O   0  0
   15.8865    5.8325    0.0000 C   0  0
   15.1607    6.2487    0.0000 C   0  0
   14.4349    5.8325    0.0000 C   0  0
   13.7092    6.2487    0.0000 C   0  0
   12.9834    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5319    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0804    6.2487    0.0000 C   0  0
    9.3546    5.8325    0.0000 C   0  0
    8.6288    6.2487    0.0000 C   0  0
    7.9031    5.8325    0.0000 C   0  0
    7.1773    6.2487    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   14.8623    7.3835    0.0000 C   0  0
   14.1366    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9593    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7820    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3305    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
    6.1532    7.3835    0.0000 C   0  0
    5.4274    6.9688    0.0000 C   0  0
   19.0516   10.0506    0.0000 C   0  0
   18.3258    9.6349    0.0000 C   0  0
   17.6001   10.0506    0.0000 C   0  0
   16.8743    9.6349    0.0000 C   0  0
   16.1485   10.0506    0.0000 C   0  0
   15.4228   10.0506    0.0000 C   0  0
   14.6970    9.6349    0.0000 C   0  0
   13.9713   10.0506    0.0000 C   0  0
   13.2455   10.0506    0.0000 C   0  0
   12.5197    9.6349    0.0000 C   0  0
   11.7940   10.0506    0.0000 C   0  0
   11.0682   10.0506    0.0000 C   0  0
   10.3424    9.6349    0.0000 C   0  0
    9.6167   10.0506    0.0000 C   0  0
    8.8909   10.0506    0.0000 C   0  0
    8.1651    9.6349    0.0000 C   0  0
    7.4394   10.0506    0.0000 C   0  0
    6.7136   10.0506    0.0000 C   0  0
    5.9878    9.6349    0.0000 C   0  0
    5.2621   10.0506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010849

> <Synonyms>
LMGL03010849

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010849

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23561

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1886    7.3835    0.0000 C   0  0
   18.4683    6.9688    0.0000 C   0  0  1  0  0  0
   17.7483    7.3835    0.0000 C   0  0
   17.0280    6.9688    0.0000 O   0  0
   16.3080    7.3835    0.0000 C   0  0
   16.3080    8.2158    0.0000 O   0  0
   18.0521    6.2487    0.0000 O   0  0
   17.3320    5.8325    0.0000 C   0  0
   17.3320    5.0000    0.0000 O   0  0
   16.6120    6.2487    0.0000 C   0  0
   15.5878    6.9688    0.0000 C   0  0
   19.1886    8.2151    0.0000 O   0  0
   19.7766    8.8032    0.0000 C   0  0
   19.7766    9.6347    0.0000 C   0  0
   20.4968    8.3873    0.0000 O   0  0
   15.8863    5.8325    0.0000 C   0  0
   15.1606    6.2487    0.0000 C   0  0
   14.4348    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9833    5.8325    0.0000 C   0  0
   12.2575    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8060    6.2487    0.0000 C   0  0
   10.0803    5.8325    0.0000 C   0  0
    9.3545    6.2487    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9030    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7258    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   14.8622    7.3835    0.0000 C   0  0
   14.1364    6.9688    0.0000 C   0  0
   13.4107    7.3835    0.0000 C   0  0
   12.6849    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2334    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7819    7.3835    0.0000 C   0  0
    9.0562    6.9688    0.0000 C   0  0
    8.3304    7.3835    0.0000 C   0  0
    7.6047    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
    6.1531    6.9688    0.0000 C   0  0
    5.4274    7.3835    0.0000 C   0  0
   19.0514   10.0505    0.0000 C   0  0
   18.3257    9.6348    0.0000 C   0  0
   17.5999   10.0505    0.0000 C   0  0
   16.8741    9.6348    0.0000 C   0  0
   16.1484   10.0505    0.0000 C   0  0
   15.4226   10.0505    0.0000 C   0  0
   14.6969    9.6348    0.0000 C   0  0
   13.9711   10.0505    0.0000 C   0  0
   13.2454   10.0505    0.0000 C   0  0
   12.5196    9.6348    0.0000 C   0  0
   11.7939   10.0505    0.0000 C   0  0
   11.0681   10.0505    0.0000 C   0  0
   10.3424    9.6348    0.0000 C   0  0
    9.6166   10.0505    0.0000 C   0  0
    8.8908   10.0505    0.0000 C   0  0
    8.1651    9.6348    0.0000 C   0  0
    7.4393   10.0505    0.0000 C   0  0
    6.7136   10.0505    0.0000 C   0  0
    5.9878    9.6348    0.0000 C   0  0
    5.2621   10.0505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010850

> <Synonyms>
LMGL03010850

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010850

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23562

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5174    7.3885    0.0000 C   0  0
   18.7956    6.9729    0.0000 C   0  0  1  0  0  0
   18.0740    7.3885    0.0000 C   0  0
   17.3522    6.9729    0.0000 O   0  0
   16.6307    7.3885    0.0000 C   0  0
   16.6307    8.2226    0.0000 O   0  0
   18.3785    6.2513    0.0000 O   0  0
   17.6569    5.8342    0.0000 C   0  0
   17.6569    5.0000    0.0000 O   0  0
   16.9353    6.2513    0.0000 C   0  0
   15.9091    6.9729    0.0000 C   0  0
   19.5174    8.2218    0.0000 O   0  0
   20.1066    8.8111    0.0000 C   0  0
   20.1066    9.6445    0.0000 C   0  0
   20.8283    8.3944    0.0000 O   0  0
   16.2082    5.8342    0.0000 C   0  0
   15.4809    6.2513    0.0000 C   0  0
   14.7536    5.8342    0.0000 C   0  0
   14.0263    6.2513    0.0000 C   0  0
   13.2991    5.8342    0.0000 C   0  0
   12.5718    6.2513    0.0000 C   0  0
   11.8445    5.8342    0.0000 C   0  0
   11.1172    5.8342    0.0000 C   0  0
   10.3899    6.2513    0.0000 C   0  0
    9.6627    5.8342    0.0000 C   0  0
    8.9354    5.8342    0.0000 C   0  0
    8.2081    6.2513    0.0000 C   0  0
    7.4808    5.8342    0.0000 C   0  0
    6.7535    6.2513    0.0000 C   0  0
    6.0263    5.8342    0.0000 C   0  0
   15.1819    7.3885    0.0000 C   0  0
   14.4546    6.9729    0.0000 C   0  0
   13.7273    7.3885    0.0000 C   0  0
   13.0001    6.9729    0.0000 C   0  0
   12.2728    7.3885    0.0000 C   0  0
   11.5455    6.9729    0.0000 C   0  0
   10.8182    7.3885    0.0000 C   0  0
   10.0909    6.9729    0.0000 C   0  0
    9.3637    7.3885    0.0000 C   0  0
    8.6364    6.9729    0.0000 C   0  0
    7.9091    7.3885    0.0000 C   0  0
    7.1818    6.9729    0.0000 C   0  0
    6.4546    7.3885    0.0000 C   0  0
    5.7273    6.9729    0.0000 C   0  0
    5.0000    7.3885    0.0000 C   0  0
   19.3799   10.0612    0.0000 C   0  0
   18.6526    9.6446    0.0000 C   0  0
   17.9254   10.0612    0.0000 C   0  0
   17.1981    9.6446    0.0000 C   0  0
   16.4708   10.0612    0.0000 C   0  0
   15.7435   10.0612    0.0000 C   0  0
   15.0162    9.6446    0.0000 C   0  0
   14.2890   10.0612    0.0000 C   0  0
   13.5617   10.0612    0.0000 C   0  0
   12.8344    9.6446    0.0000 C   0  0
   12.1071   10.0612    0.0000 C   0  0
   11.3798   10.0612    0.0000 C   0  0
   10.6526    9.6446    0.0000 C   0  0
    9.9253   10.0612    0.0000 C   0  0
    9.1980   10.0612    0.0000 C   0  0
    8.4707    9.6446    0.0000 C   0  0
    7.7435   10.0612    0.0000 C   0  0
    7.0162   10.0612    0.0000 C   0  0
    6.2889    9.6446    0.0000 C   0  0
    5.5616   10.0612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010851

> <Synonyms>
LMGL03010851

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010851

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23563

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5172    7.3885    0.0000 C   0  0
   18.7954    6.9729    0.0000 C   0  0  1  0  0  0
   18.0739    7.3885    0.0000 C   0  0
   17.3520    6.9729    0.0000 O   0  0
   16.6305    7.3885    0.0000 C   0  0
   16.6305    8.2225    0.0000 O   0  0
   18.3783    6.2513    0.0000 O   0  0
   17.6567    5.8342    0.0000 C   0  0
   17.6567    5.0000    0.0000 O   0  0
   16.9352    6.2513    0.0000 C   0  0
   15.9089    6.9729    0.0000 C   0  0
   19.5172    8.2218    0.0000 O   0  0
   20.1064    8.8111    0.0000 C   0  0
   20.1064    9.6444    0.0000 C   0  0
   20.8281    8.3943    0.0000 O   0  0
   16.2080    5.8342    0.0000 C   0  0
   15.4807    6.2513    0.0000 C   0  0
   14.7535    5.8342    0.0000 C   0  0
   14.0262    6.2513    0.0000 C   0  0
   13.2989    5.8342    0.0000 C   0  0
   12.5717    6.2513    0.0000 C   0  0
   11.8444    5.8342    0.0000 C   0  0
   11.1171    5.8342    0.0000 C   0  0
   10.3899    6.2513    0.0000 C   0  0
    9.6626    5.8342    0.0000 C   0  0
    8.9353    6.2513    0.0000 C   0  0
    8.2081    5.8342    0.0000 C   0  0
    7.4808    6.2513    0.0000 C   0  0
    6.7535    5.8342    0.0000 C   0  0
    6.0263    6.2513    0.0000 C   0  0
   15.1818    7.3885    0.0000 C   0  0
   14.4545    6.9729    0.0000 C   0  0
   13.7272    7.3885    0.0000 C   0  0
   13.0000    6.9729    0.0000 C   0  0
   12.2727    7.3885    0.0000 C   0  0
   11.5454    6.9729    0.0000 C   0  0
   10.8181    7.3885    0.0000 C   0  0
   10.0909    7.3885    0.0000 C   0  0
    9.3636    6.9729    0.0000 C   0  0
    8.6363    7.3885    0.0000 C   0  0
    7.9091    6.9729    0.0000 C   0  0
    7.1818    7.3885    0.0000 C   0  0
    6.4545    6.9729    0.0000 C   0  0
    5.7273    7.3885    0.0000 C   0  0
    5.0000    6.9729    0.0000 C   0  0
   19.3797   10.0611    0.0000 C   0  0
   18.6524    9.6445    0.0000 C   0  0
   17.9252   10.0611    0.0000 C   0  0
   17.1979    9.6445    0.0000 C   0  0
   16.4706   10.0611    0.0000 C   0  0
   15.7434   10.0611    0.0000 C   0  0
   15.0161    9.6445    0.0000 C   0  0
   14.2888   10.0611    0.0000 C   0  0
   13.5616   10.0611    0.0000 C   0  0
   12.8343    9.6445    0.0000 C   0  0
   12.1070   10.0611    0.0000 C   0  0
   11.3798   10.0611    0.0000 C   0  0
   10.6525    9.6445    0.0000 C   0  0
    9.9252   10.0611    0.0000 C   0  0
    9.1980   10.0611    0.0000 C   0  0
    8.4707    9.6445    0.0000 C   0  0
    7.7434   10.0611    0.0000 C   0  0
    7.0161   10.0611    0.0000 C   0  0
    6.2889    9.6445    0.0000 C   0  0
    5.5616   10.0611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010852

> <Synonyms>
LMGL03010852

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010852

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23564

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1887    7.3835    0.0000 C   0  0
   18.4684    6.9688    0.0000 C   0  0  1  0  0  0
   17.7484    7.3835    0.0000 C   0  0
   17.0281    6.9688    0.0000 O   0  0
   16.3081    7.3835    0.0000 C   0  0
   16.3081    8.2158    0.0000 O   0  0
   18.0522    6.2487    0.0000 O   0  0
   17.3321    5.8325    0.0000 C   0  0
   17.3321    5.0000    0.0000 O   0  0
   16.6121    6.2487    0.0000 C   0  0
   15.5879    6.9688    0.0000 C   0  0
   19.1887    8.2151    0.0000 O   0  0
   19.7767    8.8032    0.0000 C   0  0
   19.7767    9.6348    0.0000 C   0  0
   20.4969    8.3873    0.0000 O   0  0
   15.8864    5.8325    0.0000 C   0  0
   15.1607    6.2487    0.0000 C   0  0
   14.4349    5.8325    0.0000 C   0  0
   13.7091    6.2487    0.0000 C   0  0
   12.9834    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5318    5.8325    0.0000 C   0  0
   10.8061    6.2487    0.0000 C   0  0
   10.0803    5.8325    0.0000 C   0  0
    9.3546    6.2487    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9030    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    6.2487    0.0000 C   0  0
    5.7258    5.8325    0.0000 C   0  0
    5.0000    6.2487    0.0000 C   0  0
   14.8623    7.3835    0.0000 C   0  0
   14.1365    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9592    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7820    6.9688    0.0000 C   0  0
    9.0562    7.3835    0.0000 C   0  0
    8.3304    6.9688    0.0000 C   0  0
    7.6047    7.3835    0.0000 C   0  0
    6.8789    6.9688    0.0000 C   0  0
    6.1532    7.3835    0.0000 C   0  0
    5.4274    6.9688    0.0000 C   0  0
   19.0515   10.0506    0.0000 C   0  0
   18.3258    9.6349    0.0000 C   0  0
   17.6000    9.6349    0.0000 C   0  0
   16.8743   10.0506    0.0000 C   0  0
   16.1485    9.6349    0.0000 C   0  0
   15.4227    9.6349    0.0000 C   0  0
   14.6970   10.0506    0.0000 C   0  0
   13.9712    9.6349    0.0000 C   0  0
   13.2455    9.6349    0.0000 C   0  0
   12.5197   10.0506    0.0000 C   0  0
   11.7939    9.6349    0.0000 C   0  0
   11.0682    9.6349    0.0000 C   0  0
   10.3424   10.0506    0.0000 C   0  0
    9.6166    9.6349    0.0000 C   0  0
    8.8909    9.6349    0.0000 C   0  0
    8.1651   10.0506    0.0000 C   0  0
    7.4394    9.6349    0.0000 C   0  0
    6.7136    9.6349    0.0000 C   0  0
    5.9878   10.0506    0.0000 C   0  0
    5.2621    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010853

> <Synonyms>
LMGL03010853

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010853

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23565

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.0178    7.3991    0.0000 C   0  0
   18.2928    6.9817    0.0000 C   0  0  1  0  0  0
   17.5681    7.3991    0.0000 C   0  0
   16.8430    6.9817    0.0000 O   0  0
   16.1183    7.3991    0.0000 C   0  0
   16.1183    8.2369    0.0000 O   0  0
   17.8739    6.2569    0.0000 O   0  0
   17.1490    5.8380    0.0000 C   0  0
   17.1490    5.0000    0.0000 O   0  0
   16.4243    6.2569    0.0000 C   0  0
   15.3935    6.9817    0.0000 C   0  0
   19.0178    8.2362    0.0000 O   0  0
   19.6097    8.8281    0.0000 C   0  0
   19.6097    9.6651    0.0000 C   0  0
   20.3346    8.4095    0.0000 O   0  0
   15.6939    5.8380    0.0000 C   0  0
   14.9634    6.2569    0.0000 C   0  0
   14.2329    5.8380    0.0000 C   0  0
   13.5024    6.2569    0.0000 C   0  0
   12.7719    5.8380    0.0000 C   0  0
   12.0413    6.2569    0.0000 C   0  0
   11.3108    5.8380    0.0000 C   0  0
   10.5803    5.8380    0.0000 C   0  0
    9.8498    6.2569    0.0000 C   0  0
    9.1193    5.8380    0.0000 C   0  0
    8.3888    5.8380    0.0000 C   0  0
    7.6583    6.2569    0.0000 C   0  0
    6.9277    5.8380    0.0000 C   0  0
    6.1972    6.2569    0.0000 C   0  0
    5.4667    5.8380    0.0000 C   0  0
   14.6631    7.3991    0.0000 C   0  0
   13.9326    6.9817    0.0000 C   0  0
   13.2020    7.3991    0.0000 C   0  0
   12.4715    6.9817    0.0000 C   0  0
   11.7410    7.3991    0.0000 C   0  0
   11.0105    6.9817    0.0000 C   0  0
   10.2800    7.3991    0.0000 C   0  0
    9.5495    7.3991    0.0000 C   0  0
    8.8190    6.9817    0.0000 C   0  0
    8.0884    7.3991    0.0000 C   0  0
    7.3579    6.9817    0.0000 C   0  0
    6.6274    7.3991    0.0000 C   0  0
    5.8969    6.9817    0.0000 C   0  0
    5.1664    7.3991    0.0000 C   0  0
   18.8798   10.0837    0.0000 C   0  0
   18.1492    9.6652    0.0000 C   0  0
   17.4187    9.6652    0.0000 C   0  0
   16.6882   10.0837    0.0000 C   0  0
   15.9577    9.6652    0.0000 C   0  0
   15.2272    9.6652    0.0000 C   0  0
   14.4967   10.0837    0.0000 C   0  0
   13.7662    9.6652    0.0000 C   0  0
   13.0356    9.6652    0.0000 C   0  0
   12.3051   10.0837    0.0000 C   0  0
   11.5746    9.6652    0.0000 C   0  0
   10.8441    9.6652    0.0000 C   0  0
   10.1136   10.0837    0.0000 C   0  0
    9.3831    9.6652    0.0000 C   0  0
    8.6526    9.6652    0.0000 C   0  0
    7.9221   10.0837    0.0000 C   0  0
    7.1915    9.6652    0.0000 C   0  0
    6.4610    9.6652    0.0000 C   0  0
    5.7305   10.0837    0.0000 C   0  0
    5.0000    9.6652    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010854

> <Synonyms>
LMGL03010854

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010854

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23566

> <Molecular_Formula>
C58H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5173    7.3885    0.0000 C   0  0
   18.7955    6.9729    0.0000 C   0  0  1  0  0  0
   18.0740    7.3885    0.0000 C   0  0
   17.3522    6.9729    0.0000 O   0  0
   16.6306    7.3885    0.0000 C   0  0
   16.6306    8.2225    0.0000 O   0  0
   18.3784    6.2513    0.0000 O   0  0
   17.6568    5.8342    0.0000 C   0  0
   17.6568    5.0000    0.0000 O   0  0
   16.9353    6.2513    0.0000 C   0  0
   15.9090    6.9729    0.0000 C   0  0
   19.5173    8.2218    0.0000 O   0  0
   20.1065    8.8111    0.0000 C   0  0
   20.1065    9.6445    0.0000 C   0  0
   20.8282    8.3944    0.0000 O   0  0
   16.2081    5.8342    0.0000 C   0  0
   15.4808    6.2513    0.0000 C   0  0
   14.7536    5.8342    0.0000 C   0  0
   14.0263    6.2513    0.0000 C   0  0
   13.2990    5.8342    0.0000 C   0  0
   12.5717    6.2513    0.0000 C   0  0
   11.8445    5.8342    0.0000 C   0  0
   11.1172    5.8342    0.0000 C   0  0
   10.3899    6.2513    0.0000 C   0  0
    9.6626    5.8342    0.0000 C   0  0
    8.9354    6.2513    0.0000 C   0  0
    8.2081    5.8342    0.0000 C   0  0
    7.4808    6.2513    0.0000 C   0  0
    6.7535    5.8342    0.0000 C   0  0
    6.0263    6.2513    0.0000 C   0  0
   15.1818    7.3885    0.0000 C   0  0
   14.4546    6.9729    0.0000 C   0  0
   13.7273    7.3885    0.0000 C   0  0
   13.0000    6.9729    0.0000 C   0  0
   12.2727    7.3885    0.0000 C   0  0
   11.5455    6.9729    0.0000 C   0  0
   10.8182    7.3885    0.0000 C   0  0
   10.0909    6.9729    0.0000 C   0  0
    9.3637    7.3885    0.0000 C   0  0
    8.6364    6.9729    0.0000 C   0  0
    7.9091    7.3885    0.0000 C   0  0
    7.1818    6.9729    0.0000 C   0  0
    6.4546    7.3885    0.0000 C   0  0
    5.7273    6.9729    0.0000 C   0  0
    5.0000    7.3885    0.0000 C   0  0
   19.3798   10.0611    0.0000 C   0  0
   18.6526    9.6446    0.0000 C   0  0
   17.9253    9.6446    0.0000 C   0  0
   17.1980   10.0611    0.0000 C   0  0
   16.4707    9.6446    0.0000 C   0  0
   15.7435    9.6446    0.0000 C   0  0
   15.0162   10.0611    0.0000 C   0  0
   14.2889    9.6446    0.0000 C   0  0
   13.5616    9.6446    0.0000 C   0  0
   12.8344   10.0611    0.0000 C   0  0
   12.1071    9.6446    0.0000 C   0  0
   11.3798    9.6446    0.0000 C   0  0
   10.6525   10.0611    0.0000 C   0  0
    9.9253    9.6446    0.0000 C   0  0
    9.1980    9.6446    0.0000 C   0  0
    8.4707   10.0611    0.0000 C   0  0
    7.7434    9.6446    0.0000 C   0  0
    7.0162    9.6446    0.0000 C   0  0
    6.2889   10.0611    0.0000 C   0  0
    5.5616    9.6446    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010855

> <Synonyms>
LMGL03010855

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010855

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23567

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7431    7.3543    0.0000 C   0  0
   20.0316    6.9447    0.0000 C   0  0  1  0  0  0
   19.3204    7.3543    0.0000 C   0  0
   18.6089    6.9447    0.0000 O   0  0
   17.8977    7.3543    0.0000 C   0  0
   17.8977    8.1764    0.0000 O   0  0
   19.6205    6.2334    0.0000 O   0  0
   18.9092    5.8223    0.0000 C   0  0
   18.9092    5.0000    0.0000 O   0  0
   18.1980    6.2334    0.0000 C   0  0
   17.1865    6.9447    0.0000 C   0  0
   20.7431    8.1757    0.0000 O   0  0
   21.3238    8.7565    0.0000 C   0  0
   21.3238    9.5779    0.0000 C   0  0
   22.0352    8.3457    0.0000 O   0  0
   17.4813    5.8223    0.0000 C   0  0
   16.7644    6.2334    0.0000 C   0  0
   16.0476    5.8223    0.0000 C   0  0
   15.3307    6.2334    0.0000 C   0  0
   14.6138    5.8223    0.0000 C   0  0
   13.8970    6.2334    0.0000 C   0  0
   13.1801    5.8223    0.0000 C   0  0
   12.4633    6.2334    0.0000 C   0  0
   11.7464    5.8223    0.0000 C   0  0
   11.0296    6.2334    0.0000 C   0  0
   10.3127    5.8223    0.0000 C   0  0
    9.5958    6.2334    0.0000 C   0  0
    8.8790    5.8223    0.0000 C   0  0
    8.1621    6.2334    0.0000 C   0  0
    7.4453    5.8223    0.0000 C   0  0
    6.7284    6.2334    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
    5.2947    6.2334    0.0000 C   0  0
   16.4697    7.3543    0.0000 C   0  0
   15.7528    6.9447    0.0000 C   0  0
   15.0360    7.3543    0.0000 C   0  0
   14.3191    6.9447    0.0000 C   0  0
   13.6023    7.3543    0.0000 C   0  0
   12.8854    6.9447    0.0000 C   0  0
   12.1686    7.3543    0.0000 C   0  0
   11.4517    6.9447    0.0000 C   0  0
   10.7349    7.3543    0.0000 C   0  0
   10.0180    6.9447    0.0000 C   0  0
    9.3011    7.3543    0.0000 C   0  0
    8.5843    6.9447    0.0000 C   0  0
    7.8674    7.3543    0.0000 C   0  0
    7.1506    6.9447    0.0000 C   0  0
    6.4337    7.3543    0.0000 C   0  0
    5.7169    6.9447    0.0000 C   0  0
    5.0000    7.3543    0.0000 C   0  0
   20.6076    9.9886    0.0000 C   0  0
   19.8907    9.5780    0.0000 C   0  0
   19.1738    9.9886    0.0000 C   0  0
   18.4570    9.5780    0.0000 C   0  0
   17.7401    9.9886    0.0000 C   0  0
   17.0233    9.5780    0.0000 C   0  0
   16.3064    9.9886    0.0000 C   0  0
   15.5896    9.5780    0.0000 C   0  0
   14.8727    9.9886    0.0000 C   0  0
   14.1558    9.5780    0.0000 C   0  0
   13.4390    9.9886    0.0000 C   0  0
   12.7221    9.5780    0.0000 C   0  0
   12.0053    9.9886    0.0000 C   0  0
   11.2884    9.5780    0.0000 C   0  0
   10.5716    9.9886    0.0000 C   0  0
    9.8547    9.5780    0.0000 C   0  0
    9.1379    9.9886    0.0000 C   0  0
    8.4210    9.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010856

> <Synonyms>
LMGL03010856

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010856

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23568

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5712    7.3730    0.0000 C   0  0
   19.8541    6.9601    0.0000 C   0  0  1  0  0  0
   19.1373    7.3730    0.0000 C   0  0
   18.4201    6.9601    0.0000 O   0  0
   17.7033    7.3730    0.0000 C   0  0
   17.7033    8.2016    0.0000 O   0  0
   19.4397    6.2432    0.0000 O   0  0
   18.7228    5.8288    0.0000 C   0  0
   18.7228    5.0000    0.0000 O   0  0
   18.0059    6.2432    0.0000 C   0  0
   16.9863    6.9601    0.0000 C   0  0
   20.5712    8.2009    0.0000 O   0  0
   21.1566    8.7864    0.0000 C   0  0
   21.1566    9.6143    0.0000 C   0  0
   21.8736    8.3723    0.0000 O   0  0
   17.2835    5.8288    0.0000 C   0  0
   16.5609    6.2432    0.0000 C   0  0
   15.8384    5.8288    0.0000 C   0  0
   15.1158    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6707    6.2432    0.0000 C   0  0
   12.9481    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5030    5.8288    0.0000 C   0  0
   10.7805    6.2432    0.0000 C   0  0
   10.0579    5.8288    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6128    5.8288    0.0000 C   0  0
    7.8902    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2639    7.3730    0.0000 C   0  0
   15.5413    6.9601    0.0000 C   0  0
   14.8188    7.3730    0.0000 C   0  0
   14.0962    6.9601    0.0000 C   0  0
   13.3736    7.3730    0.0000 C   0  0
   12.6511    6.9601    0.0000 C   0  0
   11.9285    7.3730    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4834    6.9601    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0383    7.3730    0.0000 C   0  0
    8.3157    6.9601    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8706    7.3730    0.0000 C   0  0
    6.1481    6.9601    0.0000 C   0  0
    5.4255    7.3730    0.0000 C   0  0
   20.4346   10.0283    0.0000 C   0  0
   19.7121    9.6144    0.0000 C   0  0
   18.9895   10.0283    0.0000 C   0  0
   18.2670    9.6144    0.0000 C   0  0
   17.5444   10.0283    0.0000 C   0  0
   16.8219    9.6144    0.0000 C   0  0
   16.0993   10.0283    0.0000 C   0  0
   15.3767    9.6144    0.0000 C   0  0
   14.6542   10.0283    0.0000 C   0  0
   13.9316   10.0283    0.0000 C   0  0
   13.2091    9.6144    0.0000 C   0  0
   12.4865   10.0283    0.0000 C   0  0
   11.7639    9.6144    0.0000 C   0  0
   11.0414   10.0283    0.0000 C   0  0
   10.3188    9.6144    0.0000 C   0  0
    9.5963   10.0283    0.0000 C   0  0
    8.8737    9.6144    0.0000 C   0  0
    8.1512   10.0283    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010858

> <Synonyms>
LMGL03010858

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010858

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23569

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7746    7.3590    0.0000 C   0  0
   20.0617    6.9486    0.0000 C   0  0  1  0  0  0
   19.3491    7.3590    0.0000 C   0  0
   18.6362    6.9486    0.0000 O   0  0
   17.9236    7.3590    0.0000 C   0  0
   17.9236    8.1827    0.0000 O   0  0
   19.6498    6.2359    0.0000 O   0  0
   18.9371    5.8239    0.0000 C   0  0
   18.9371    5.0000    0.0000 O   0  0
   18.2245    6.2359    0.0000 C   0  0
   17.2109    6.9486    0.0000 C   0  0
   20.7746    8.1820    0.0000 O   0  0
   21.3566    8.7641    0.0000 C   0  0
   21.3566    9.5871    0.0000 C   0  0
   22.0694    8.3524    0.0000 O   0  0
   17.5063    5.8239    0.0000 C   0  0
   16.7880    6.2359    0.0000 C   0  0
   16.0697    5.8239    0.0000 C   0  0
   15.3514    6.2359    0.0000 C   0  0
   14.6331    5.8239    0.0000 C   0  0
   13.9148    6.2359    0.0000 C   0  0
   13.1965    5.8239    0.0000 C   0  0
   12.4782    6.2359    0.0000 C   0  0
   11.7599    5.8239    0.0000 C   0  0
   11.0416    6.2359    0.0000 C   0  0
   10.3234    5.8239    0.0000 C   0  0
    9.6051    6.2359    0.0000 C   0  0
    8.8868    5.8239    0.0000 C   0  0
    8.1685    6.2359    0.0000 C   0  0
    7.4502    5.8239    0.0000 C   0  0
    6.7319    6.2359    0.0000 C   0  0
    6.0136    5.8239    0.0000 C   0  0
   16.4927    7.3590    0.0000 C   0  0
   15.7744    6.9486    0.0000 C   0  0
   15.0561    7.3590    0.0000 C   0  0
   14.3378    6.9486    0.0000 C   0  0
   13.6195    7.3590    0.0000 C   0  0
   12.9012    6.9486    0.0000 C   0  0
   12.1829    7.3590    0.0000 C   0  0
   11.4646    6.9486    0.0000 C   0  0
   10.7464    7.3590    0.0000 C   0  0
   10.0281    6.9486    0.0000 C   0  0
    9.3098    7.3590    0.0000 C   0  0
    8.5915    6.9486    0.0000 C   0  0
    7.8732    7.3590    0.0000 C   0  0
    7.1549    6.9486    0.0000 C   0  0
    6.4366    7.3590    0.0000 C   0  0
    5.7183    6.9486    0.0000 C   0  0
    5.0000    7.3590    0.0000 C   0  0
   20.6389    9.9986    0.0000 C   0  0
   19.9206    9.5872    0.0000 C   0  0
   19.2023    9.9986    0.0000 C   0  0
   18.4840    9.5872    0.0000 C   0  0
   17.7657    9.9986    0.0000 C   0  0
   17.0474    9.5872    0.0000 C   0  0
   16.3291    9.9986    0.0000 C   0  0
   15.6108    9.5872    0.0000 C   0  0
   14.8925    9.9986    0.0000 C   0  0
   14.1742    9.9986    0.0000 C   0  0
   13.4559    9.5872    0.0000 C   0  0
   12.7376    9.9986    0.0000 C   0  0
   12.0193    9.5872    0.0000 C   0  0
   11.3010    9.9986    0.0000 C   0  0
   10.5827    9.5872    0.0000 C   0  0
    9.8644    9.9986    0.0000 C   0  0
    9.1462    9.5872    0.0000 C   0  0
    8.4279    9.9986    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010859

> <Synonyms>
LMGL03010859

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010859

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23570

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5718    7.3731    0.0000 C   0  0
   19.8546    6.9602    0.0000 C   0  0  1  0  0  0
   19.1378    7.3731    0.0000 C   0  0
   18.4206    6.9602    0.0000 O   0  0
   17.7037    7.3731    0.0000 C   0  0
   17.7037    8.2018    0.0000 O   0  0
   19.4402    6.2432    0.0000 O   0  0
   18.7233    5.8289    0.0000 C   0  0
   18.7233    5.0000    0.0000 O   0  0
   18.0064    6.2432    0.0000 C   0  0
   16.9868    6.9602    0.0000 C   0  0
   20.5718    8.2010    0.0000 O   0  0
   21.1572    8.7865    0.0000 C   0  0
   21.1572    9.6145    0.0000 C   0  0
   21.8743    8.3725    0.0000 O   0  0
   17.2839    5.8289    0.0000 C   0  0
   16.5613    6.2432    0.0000 C   0  0
   15.8388    5.8289    0.0000 C   0  0
   15.1162    6.2432    0.0000 C   0  0
   14.3936    5.8289    0.0000 C   0  0
   13.6710    6.2432    0.0000 C   0  0
   12.9484    5.8289    0.0000 C   0  0
   12.2258    6.2432    0.0000 C   0  0
   11.5033    5.8289    0.0000 C   0  0
   10.7807    5.8289    0.0000 C   0  0
   10.0581    6.2432    0.0000 C   0  0
    9.3355    5.8289    0.0000 C   0  0
    8.6129    5.8289    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1678    5.8289    0.0000 C   0  0
    6.4452    6.2432    0.0000 C   0  0
    5.7226    5.8289    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2643    7.3731    0.0000 C   0  0
   15.5417    6.9602    0.0000 C   0  0
   14.8191    7.3731    0.0000 C   0  0
   14.0965    6.9602    0.0000 C   0  0
   13.3739    7.3731    0.0000 C   0  0
   12.6514    6.9602    0.0000 C   0  0
   11.9288    7.3731    0.0000 C   0  0
   11.2062    6.9602    0.0000 C   0  0
   10.4836    7.3731    0.0000 C   0  0
    9.7610    6.9602    0.0000 C   0  0
    9.0384    7.3731    0.0000 C   0  0
    8.3159    6.9602    0.0000 C   0  0
    7.5933    7.3731    0.0000 C   0  0
    6.8707    6.9602    0.0000 C   0  0
    6.1481    7.3731    0.0000 C   0  0
    5.4255    6.9602    0.0000 C   0  0
   20.4352   10.0285    0.0000 C   0  0
   19.7126    9.6146    0.0000 C   0  0
   18.9900   10.0285    0.0000 C   0  0
   18.2675    9.6146    0.0000 C   0  0
   17.5449   10.0285    0.0000 C   0  0
   16.8223    9.6146    0.0000 C   0  0
   16.0997   10.0285    0.0000 C   0  0
   15.3771    9.6146    0.0000 C   0  0
   14.6545   10.0285    0.0000 C   0  0
   13.9319   10.0285    0.0000 C   0  0
   13.2094    9.6146    0.0000 C   0  0
   12.4868   10.0285    0.0000 C   0  0
   11.7642   10.0285    0.0000 C   0  0
   11.0416    9.6146    0.0000 C   0  0
   10.3190   10.0285    0.0000 C   0  0
    9.5964    9.6146    0.0000 C   0  0
    8.8739   10.0285    0.0000 C   0  0
    8.1513    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010860

> <Synonyms>
LMGL03010860

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010860

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23571

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5716    7.3731    0.0000 C   0  0
   19.8544    6.9602    0.0000 C   0  0  1  0  0  0
   19.1376    7.3731    0.0000 C   0  0
   18.4204    6.9602    0.0000 O   0  0
   17.7036    7.3731    0.0000 C   0  0
   17.7036    8.2017    0.0000 O   0  0
   19.4401    6.2432    0.0000 O   0  0
   18.7231    5.8289    0.0000 C   0  0
   18.7231    5.0000    0.0000 O   0  0
   18.0062    6.2432    0.0000 C   0  0
   16.9866    6.9602    0.0000 C   0  0
   20.5716    8.2010    0.0000 O   0  0
   21.1570    8.7865    0.0000 C   0  0
   21.1570    9.6144    0.0000 C   0  0
   21.8740    8.3724    0.0000 O   0  0
   17.2838    5.8289    0.0000 C   0  0
   16.5612    6.2432    0.0000 C   0  0
   15.8386    5.8289    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3935    5.8289    0.0000 C   0  0
   13.6709    6.2432    0.0000 C   0  0
   12.9483    5.8289    0.0000 C   0  0
   12.2257    6.2432    0.0000 C   0  0
   11.5032    5.8289    0.0000 C   0  0
   10.7806    5.8289    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8289    0.0000 C   0  0
    8.6129    6.2432    0.0000 C   0  0
    7.8903    5.8289    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8289    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8289    0.0000 C   0  0
   16.2641    7.3731    0.0000 C   0  0
   15.5416    6.9602    0.0000 C   0  0
   14.8190    7.3731    0.0000 C   0  0
   14.0964    6.9602    0.0000 C   0  0
   13.3738    7.3731    0.0000 C   0  0
   12.6513    6.9602    0.0000 C   0  0
   11.9287    7.3731    0.0000 C   0  0
   11.2061    7.3731    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7610    7.3731    0.0000 C   0  0
    9.0384    6.9602    0.0000 C   0  0
    8.3158    7.3731    0.0000 C   0  0
    7.5932    6.9602    0.0000 C   0  0
    6.8707    7.3731    0.0000 C   0  0
    6.1481    6.9602    0.0000 C   0  0
    5.4255    7.3731    0.0000 C   0  0
   20.4350   10.0284    0.0000 C   0  0
   19.7124    9.6145    0.0000 C   0  0
   18.9898   10.0284    0.0000 C   0  0
   18.2673    9.6145    0.0000 C   0  0
   17.5447   10.0284    0.0000 C   0  0
   16.8221    9.6145    0.0000 C   0  0
   16.0995   10.0284    0.0000 C   0  0
   15.3770    9.6145    0.0000 C   0  0
   14.6544   10.0284    0.0000 C   0  0
   13.9318   10.0284    0.0000 C   0  0
   13.2092    9.6145    0.0000 C   0  0
   12.4867   10.0284    0.0000 C   0  0
   11.7641   10.0284    0.0000 C   0  0
   11.0415    9.6145    0.0000 C   0  0
   10.3190   10.0284    0.0000 C   0  0
    9.5964    9.6145    0.0000 C   0  0
    8.8738   10.0284    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010861

> <Synonyms>
LMGL03010861

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010861

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23572

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5714    7.3730    0.0000 C   0  0
   19.8542    6.9602    0.0000 C   0  0  1  0  0  0
   19.1374    7.3730    0.0000 C   0  0
   18.4202    6.9602    0.0000 O   0  0
   17.7034    7.3730    0.0000 C   0  0
   17.7034    8.2017    0.0000 O   0  0
   19.4399    6.2432    0.0000 O   0  0
   18.7229    5.8288    0.0000 C   0  0
   18.7229    5.0000    0.0000 O   0  0
   18.0061    6.2432    0.0000 C   0  0
   16.9864    6.9602    0.0000 C   0  0
   20.5714    8.2010    0.0000 O   0  0
   21.1567    8.7864    0.0000 C   0  0
   21.1567    9.6144    0.0000 C   0  0
   21.8738    8.3724    0.0000 O   0  0
   17.2836    5.8288    0.0000 C   0  0
   16.5610    6.2432    0.0000 C   0  0
   15.8385    5.8288    0.0000 C   0  0
   15.1159    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6708    6.2432    0.0000 C   0  0
   12.9482    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7805    6.2432    0.0000 C   0  0
   10.0580    5.8288    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6128    5.8288    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2640    7.3730    0.0000 C   0  0
   15.5414    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0963    6.9602    0.0000 C   0  0
   13.3737    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0383    7.3730    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8706    6.9602    0.0000 C   0  0
    6.1481    7.3730    0.0000 C   0  0
    5.4255    6.9602    0.0000 C   0  0
   20.4348   10.0283    0.0000 C   0  0
   19.7122    9.6145    0.0000 C   0  0
   18.9897   10.0283    0.0000 C   0  0
   18.2671    9.6145    0.0000 C   0  0
   17.5445   10.0283    0.0000 C   0  0
   16.8220    9.6145    0.0000 C   0  0
   16.0994   10.0283    0.0000 C   0  0
   15.3768    9.6145    0.0000 C   0  0
   14.6543   10.0283    0.0000 C   0  0
   13.9317   10.0283    0.0000 C   0  0
   13.2091    9.6145    0.0000 C   0  0
   12.4866   10.0283    0.0000 C   0  0
   11.7640   10.0283    0.0000 C   0  0
   11.0414    9.6145    0.0000 C   0  0
   10.3189   10.0283    0.0000 C   0  0
    9.5963    9.6145    0.0000 C   0  0
    8.8737   10.0283    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010862

> <Synonyms>
LMGL03010862

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010862

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23573

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1786    7.3782    0.0000 C   0  0
   19.4599    6.9644    0.0000 C   0  0  1  0  0  0
   18.7415    7.3782    0.0000 C   0  0
   18.0228    6.9644    0.0000 O   0  0
   17.3045    7.3782    0.0000 C   0  0
   17.3045    8.2086    0.0000 O   0  0
   19.0447    6.2459    0.0000 O   0  0
   18.3262    5.8306    0.0000 C   0  0
   18.3262    5.0000    0.0000 O   0  0
   17.6078    6.2459    0.0000 C   0  0
   16.5860    6.9644    0.0000 C   0  0
   20.1786    8.2079    0.0000 O   0  0
   20.7653    8.7946    0.0000 C   0  0
   20.7653    9.6244    0.0000 C   0  0
   21.4839    8.3797    0.0000 O   0  0
   16.8838    5.8306    0.0000 C   0  0
   16.1596    6.2459    0.0000 C   0  0
   15.4355    5.8306    0.0000 C   0  0
   14.7114    6.2459    0.0000 C   0  0
   13.9872    5.8306    0.0000 C   0  0
   13.2631    6.2459    0.0000 C   0  0
   12.5390    5.8306    0.0000 C   0  0
   11.8149    6.2459    0.0000 C   0  0
   11.0907    5.8306    0.0000 C   0  0
   10.3666    6.2459    0.0000 C   0  0
    9.6425    5.8306    0.0000 C   0  0
    8.9183    6.2459    0.0000 C   0  0
    8.1942    5.8306    0.0000 C   0  0
    7.4701    6.2459    0.0000 C   0  0
    6.7460    5.8306    0.0000 C   0  0
    6.0218    6.2459    0.0000 C   0  0
    5.2977    5.8306    0.0000 C   0  0
   15.8619    7.3782    0.0000 C   0  0
   15.1378    6.9644    0.0000 C   0  0
   14.4137    7.3782    0.0000 C   0  0
   13.6895    6.9644    0.0000 C   0  0
   12.9654    7.3782    0.0000 C   0  0
   12.2413    6.9644    0.0000 C   0  0
   11.5172    7.3782    0.0000 C   0  0
   10.7930    7.3782    0.0000 C   0  0
   10.0689    6.9644    0.0000 C   0  0
    9.3448    7.3782    0.0000 C   0  0
    8.6206    7.3782    0.0000 C   0  0
    7.8965    6.9644    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   20.0418   10.0392    0.0000 C   0  0
   19.3176    9.6245    0.0000 C   0  0
   18.5935   10.0392    0.0000 C   0  0
   17.8694    9.6245    0.0000 C   0  0
   17.1452   10.0392    0.0000 C   0  0
   16.4211    9.6245    0.0000 C   0  0
   15.6970   10.0392    0.0000 C   0  0
   14.9729    9.6245    0.0000 C   0  0
   14.2487   10.0392    0.0000 C   0  0
   13.5246   10.0392    0.0000 C   0  0
   12.8005    9.6245    0.0000 C   0  0
   12.0763   10.0392    0.0000 C   0  0
   11.3522   10.0392    0.0000 C   0  0
   10.6281    9.6245    0.0000 C   0  0
    9.9040   10.0392    0.0000 C   0  0
    9.1798    9.6245    0.0000 C   0  0
    8.4557   10.0392    0.0000 C   0  0
    7.7316    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010863

> <Synonyms>
LMGL03010863

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010863

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23574

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6689    7.3879    0.0000 C   0  0
   19.9472    6.9724    0.0000 C   0  0  1  0  0  0
   19.2259    7.3879    0.0000 C   0  0
   18.5043    6.9724    0.0000 O   0  0
   17.7829    7.3879    0.0000 C   0  0
   17.7829    8.2217    0.0000 O   0  0
   19.5303    6.2510    0.0000 O   0  0
   18.8088    5.8340    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.0875    6.2510    0.0000 C   0  0
   17.0615    6.9724    0.0000 C   0  0
   20.6689    8.2210    0.0000 O   0  0
   21.2579    8.8102    0.0000 C   0  0
   21.2579    9.6433    0.0000 C   0  0
   21.9795    8.3935    0.0000 O   0  0
   17.3605    5.8340    0.0000 C   0  0
   16.6334    6.2510    0.0000 C   0  0
   15.9063    5.8340    0.0000 C   0  0
   15.1793    6.2510    0.0000 C   0  0
   14.4522    5.8340    0.0000 C   0  0
   13.7251    6.2510    0.0000 C   0  0
   12.9980    6.2510    0.0000 C   0  0
   12.2709    5.8340    0.0000 C   0  0
   11.5438    6.2510    0.0000 C   0  0
   10.8167    6.2510    0.0000 C   0  0
   10.0896    5.8340    0.0000 C   0  0
    9.3625    6.2510    0.0000 C   0  0
    8.6354    6.2510    0.0000 C   0  0
    7.9084    5.8340    0.0000 C   0  0
    7.1813    6.2510    0.0000 C   0  0
    6.4542    5.8340    0.0000 C   0  0
    5.7271    6.2510    0.0000 C   0  0
    5.0000    5.8340    0.0000 C   0  0
   16.3345    7.3879    0.0000 C   0  0
   15.6074    6.9724    0.0000 C   0  0
   14.8803    7.3879    0.0000 C   0  0
   14.1532    6.9724    0.0000 C   0  0
   13.4262    7.3879    0.0000 C   0  0
   12.6991    6.9724    0.0000 C   0  0
   11.9720    7.3879    0.0000 C   0  0
   11.2449    7.3879    0.0000 C   0  0
   10.5178    6.9724    0.0000 C   0  0
    9.7907    7.3879    0.0000 C   0  0
    9.0636    6.9724    0.0000 C   0  0
    8.3365    7.3879    0.0000 C   0  0
    7.6094    6.9724    0.0000 C   0  0
    6.8824    7.3879    0.0000 C   0  0
    6.1553    6.9724    0.0000 C   0  0
   20.5314   10.0598    0.0000 C   0  0
   19.8044    9.6434    0.0000 C   0  0
   19.0773   10.0598    0.0000 C   0  0
   18.3502    9.6434    0.0000 C   0  0
   17.6231   10.0598    0.0000 C   0  0
   16.8960    9.6434    0.0000 C   0  0
   16.1689    9.6434    0.0000 C   0  0
   15.4418   10.0598    0.0000 C   0  0
   14.7147    9.6434    0.0000 C   0  0
   13.9876    9.6434    0.0000 C   0  0
   13.2605   10.0598    0.0000 C   0  0
   12.5335    9.6434    0.0000 C   0  0
   11.8064    9.6434    0.0000 C   0  0
   11.0793   10.0598    0.0000 C   0  0
   10.3522    9.6434    0.0000 C   0  0
    9.6251   10.0598    0.0000 C   0  0
    8.8980    9.6434    0.0000 C   0  0
    8.1709   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010864

> <Synonyms>
LMGL03010864

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010864

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23575

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6687    7.3879    0.0000 C   0  0
   19.9470    6.9724    0.0000 C   0  0  1  0  0  0
   19.2257    7.3879    0.0000 C   0  0
   18.5041    6.9724    0.0000 O   0  0
   17.7828    7.3879    0.0000 C   0  0
   17.7828    8.2217    0.0000 O   0  0
   19.5301    6.2510    0.0000 O   0  0
   18.8087    5.8340    0.0000 C   0  0
   18.8087    5.0000    0.0000 O   0  0
   18.0873    6.2510    0.0000 C   0  0
   17.0613    6.9724    0.0000 C   0  0
   20.6687    8.2210    0.0000 O   0  0
   21.2577    8.8101    0.0000 C   0  0
   21.2577    9.6432    0.0000 C   0  0
   21.9792    8.3934    0.0000 O   0  0
   17.3604    5.8340    0.0000 C   0  0
   16.6333    6.2510    0.0000 C   0  0
   15.9062    5.8340    0.0000 C   0  0
   15.1791    6.2510    0.0000 C   0  0
   14.4520    5.8340    0.0000 C   0  0
   13.7250    6.2510    0.0000 C   0  0
   12.9979    5.8340    0.0000 C   0  0
   12.2708    6.2510    0.0000 C   0  0
   11.5437    5.8340    0.0000 C   0  0
   10.8166    5.8340    0.0000 C   0  0
   10.0896    6.2510    0.0000 C   0  0
    9.3625    5.8340    0.0000 C   0  0
    8.6354    5.8340    0.0000 C   0  0
    7.9083    6.2510    0.0000 C   0  0
    7.1812    5.8340    0.0000 C   0  0
    6.4542    6.2510    0.0000 C   0  0
    5.7271    5.8340    0.0000 C   0  0
    5.0000    6.2510    0.0000 C   0  0
   16.3344    7.3879    0.0000 C   0  0
   15.6073    6.9724    0.0000 C   0  0
   14.8802    7.3879    0.0000 C   0  0
   14.1531    6.9724    0.0000 C   0  0
   13.4260    7.3879    0.0000 C   0  0
   12.6990    6.9724    0.0000 C   0  0
   11.9719    7.3879    0.0000 C   0  0
   11.2448    7.3879    0.0000 C   0  0
   10.5177    6.9724    0.0000 C   0  0
    9.7906    7.3879    0.0000 C   0  0
    9.0636    7.3879    0.0000 C   0  0
    8.3365    6.9724    0.0000 C   0  0
    7.6094    7.3879    0.0000 C   0  0
    6.8823    6.9724    0.0000 C   0  0
    6.1552    7.3879    0.0000 C   0  0
   20.5312   10.0598    0.0000 C   0  0
   19.8041    9.6433    0.0000 C   0  0
   19.0771   10.0598    0.0000 C   0  0
   18.3500    9.6433    0.0000 C   0  0
   17.6229   10.0598    0.0000 C   0  0
   16.8958    9.6433    0.0000 C   0  0
   16.1687    9.6433    0.0000 C   0  0
   15.4417   10.0598    0.0000 C   0  0
   14.7146    9.6433    0.0000 C   0  0
   13.9875    9.6433    0.0000 C   0  0
   13.2604   10.0598    0.0000 C   0  0
   12.5334    9.6433    0.0000 C   0  0
   11.8063    9.6433    0.0000 C   0  0
   11.0792   10.0598    0.0000 C   0  0
   10.3521    9.6433    0.0000 C   0  0
    9.6250   10.0598    0.0000 C   0  0
    8.8980    9.6433    0.0000 C   0  0
    8.1709   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010865

> <Synonyms>
LMGL03010865

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010865

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23576

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5717    7.3731    0.0000 C   0  0
   19.8546    6.9602    0.0000 C   0  0  1  0  0  0
   19.1377    7.3731    0.0000 C   0  0
   18.4205    6.9602    0.0000 O   0  0
   17.7037    7.3731    0.0000 C   0  0
   17.7037    8.2017    0.0000 O   0  0
   19.4402    6.2432    0.0000 O   0  0
   18.7232    5.8289    0.0000 C   0  0
   18.7232    5.0000    0.0000 O   0  0
   18.0064    6.2432    0.0000 C   0  0
   16.9867    6.9602    0.0000 C   0  0
   20.5717    8.2010    0.0000 O   0  0
   21.1571    8.7865    0.0000 C   0  0
   21.1571    9.6145    0.0000 C   0  0
   21.8742    8.3724    0.0000 O   0  0
   17.2839    5.8289    0.0000 C   0  0
   16.5613    6.2432    0.0000 C   0  0
   15.8387    5.8289    0.0000 C   0  0
   15.1161    6.2432    0.0000 C   0  0
   14.3936    5.8289    0.0000 C   0  0
   13.6710    6.2432    0.0000 C   0  0
   12.9484    5.8289    0.0000 C   0  0
   12.2258    6.2432    0.0000 C   0  0
   11.5032    5.8289    0.0000 C   0  0
   10.7806    5.8289    0.0000 C   0  0
   10.0581    6.2432    0.0000 C   0  0
    9.3355    5.8289    0.0000 C   0  0
    8.6129    6.2432    0.0000 C   0  0
    7.8903    5.8289    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4452    5.8289    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8289    0.0000 C   0  0
   16.2642    7.3731    0.0000 C   0  0
   15.5417    6.9602    0.0000 C   0  0
   14.8191    7.3731    0.0000 C   0  0
   14.0965    6.9602    0.0000 C   0  0
   13.3739    7.3731    0.0000 C   0  0
   12.6513    6.9602    0.0000 C   0  0
   11.9288    7.3731    0.0000 C   0  0
   11.2062    6.9602    0.0000 C   0  0
   10.4836    7.3731    0.0000 C   0  0
    9.7610    6.9602    0.0000 C   0  0
    9.0384    7.3731    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5933    7.3731    0.0000 C   0  0
    6.8707    6.9602    0.0000 C   0  0
    6.1481    7.3731    0.0000 C   0  0
    5.4255    6.9602    0.0000 C   0  0
   20.4351   10.0285    0.0000 C   0  0
   19.7126    9.6146    0.0000 C   0  0
   18.9900   10.0285    0.0000 C   0  0
   18.2674    9.6146    0.0000 C   0  0
   17.5448   10.0285    0.0000 C   0  0
   16.8222    9.6146    0.0000 C   0  0
   16.0996    9.6146    0.0000 C   0  0
   15.3771   10.0285    0.0000 C   0  0
   14.6545    9.6146    0.0000 C   0  0
   13.9319    9.6146    0.0000 C   0  0
   13.2093   10.0285    0.0000 C   0  0
   12.4867    9.6146    0.0000 C   0  0
   11.7642    9.6146    0.0000 C   0  0
   11.0416   10.0285    0.0000 C   0  0
   10.3190    9.6146    0.0000 C   0  0
    9.5964   10.0285    0.0000 C   0  0
    8.8738    9.6146    0.0000 C   0  0
    8.1513   10.0285    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010866

> <Synonyms>
LMGL03010866

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010866

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23577

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5715    7.3730    0.0000 C   0  0
   19.8544    6.9602    0.0000 C   0  0  1  0  0  0
   19.1375    7.3730    0.0000 C   0  0
   18.4204    6.9602    0.0000 O   0  0
   17.7035    7.3730    0.0000 C   0  0
   17.7035    8.2017    0.0000 O   0  0
   19.4400    6.2432    0.0000 O   0  0
   18.7230    5.8288    0.0000 C   0  0
   18.7230    5.0000    0.0000 O   0  0
   18.0062    6.2432    0.0000 C   0  0
   16.9866    6.9602    0.0000 C   0  0
   20.5715    8.2010    0.0000 O   0  0
   21.1569    8.7865    0.0000 C   0  0
   21.1569    9.6144    0.0000 C   0  0
   21.8739    8.3724    0.0000 O   0  0
   17.2837    5.8288    0.0000 C   0  0
   16.5611    6.2432    0.0000 C   0  0
   15.8386    5.8288    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3934    5.8288    0.0000 C   0  0
   13.6709    6.2432    0.0000 C   0  0
   12.9483    5.8288    0.0000 C   0  0
   12.2257    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7806    6.2432    0.0000 C   0  0
   10.0580    5.8288    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6129    5.8288    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2641    7.3730    0.0000 C   0  0
   15.5415    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0964    6.9602    0.0000 C   0  0
   13.3738    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9287    7.3730    0.0000 C   0  0
   11.2061    7.3730    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0384    6.9602    0.0000 C   0  0
    8.3158    7.3730    0.0000 C   0  0
    7.5932    6.9602    0.0000 C   0  0
    6.8707    7.3730    0.0000 C   0  0
    6.1481    6.9602    0.0000 C   0  0
    5.4255    7.3730    0.0000 C   0  0
   20.4349   10.0284    0.0000 C   0  0
   19.7124    9.6145    0.0000 C   0  0
   18.9898   10.0284    0.0000 C   0  0
   18.2672    9.6145    0.0000 C   0  0
   17.5446   10.0284    0.0000 C   0  0
   16.8221    9.6145    0.0000 C   0  0
   16.0995    9.6145    0.0000 C   0  0
   15.3769   10.0284    0.0000 C   0  0
   14.6544    9.6145    0.0000 C   0  0
   13.9318    9.6145    0.0000 C   0  0
   13.2092   10.0284    0.0000 C   0  0
   12.4866    9.6145    0.0000 C   0  0
   11.7641    9.6145    0.0000 C   0  0
   11.0415   10.0284    0.0000 C   0  0
   10.3189    9.6145    0.0000 C   0  0
    9.5964   10.0284    0.0000 C   0  0
    8.8738    9.6145    0.0000 C   0  0
    8.1512   10.0284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010867

> <Synonyms>
LMGL03010867

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010867

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23578

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1788    7.3782    0.0000 C   0  0
   19.4601    6.9644    0.0000 C   0  0  1  0  0  0
   18.7417    7.3782    0.0000 C   0  0
   18.0230    6.9644    0.0000 O   0  0
   17.3046    7.3782    0.0000 C   0  0
   17.3046    8.2086    0.0000 O   0  0
   19.0448    6.2459    0.0000 O   0  0
   18.3263    5.8306    0.0000 C   0  0
   18.3263    5.0000    0.0000 O   0  0
   17.6079    6.2459    0.0000 C   0  0
   16.5861    6.9644    0.0000 C   0  0
   20.1788    8.2079    0.0000 O   0  0
   20.7654    8.7947    0.0000 C   0  0
   20.7654    9.6244    0.0000 C   0  0
   21.4840    8.3797    0.0000 O   0  0
   16.8839    5.8306    0.0000 C   0  0
   16.1597    6.2459    0.0000 C   0  0
   15.4356    5.8306    0.0000 C   0  0
   14.7115    6.2459    0.0000 C   0  0
   13.9873    5.8306    0.0000 C   0  0
   13.2632    6.2459    0.0000 C   0  0
   12.5391    5.8306    0.0000 C   0  0
   11.8149    6.2459    0.0000 C   0  0
   11.0908    5.8306    0.0000 C   0  0
   10.3666    6.2459    0.0000 C   0  0
    9.6425    5.8306    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1942    5.8306    0.0000 C   0  0
    7.4701    6.2459    0.0000 C   0  0
    6.7460    5.8306    0.0000 C   0  0
    6.0218    6.2459    0.0000 C   0  0
    5.2977    5.8306    0.0000 C   0  0
   15.8620    7.3782    0.0000 C   0  0
   15.1379    6.9644    0.0000 C   0  0
   14.4138    7.3782    0.0000 C   0  0
   13.6896    6.9644    0.0000 C   0  0
   12.9655    7.3782    0.0000 C   0  0
   12.2414    6.9644    0.0000 C   0  0
   11.5172    7.3782    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0689    6.9644    0.0000 C   0  0
    9.3448    7.3782    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8965    6.9644    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9644    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9644    0.0000 C   0  0
   20.0419   10.0393    0.0000 C   0  0
   19.3178    9.6245    0.0000 C   0  0
   18.5936   10.0393    0.0000 C   0  0
   17.8695    9.6245    0.0000 C   0  0
   17.1454   10.0393    0.0000 C   0  0
   16.4212    9.6245    0.0000 C   0  0
   15.6971    9.6245    0.0000 C   0  0
   14.9730   10.0393    0.0000 C   0  0
   14.2488    9.6245    0.0000 C   0  0
   13.5247    9.6245    0.0000 C   0  0
   12.8005   10.0393    0.0000 C   0  0
   12.0764    9.6245    0.0000 C   0  0
   11.3523    9.6245    0.0000 C   0  0
   10.6281   10.0393    0.0000 C   0  0
    9.9040    9.6245    0.0000 C   0  0
    9.1799   10.0393    0.0000 C   0  0
    8.4557    9.6245    0.0000 C   0  0
    7.7316   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010868

> <Synonyms>
LMGL03010868

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010868

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23579

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3077    7.3984    0.0000 C   0  0
   19.5829    6.9811    0.0000 C   0  0  1  0  0  0
   18.8584    7.3984    0.0000 C   0  0
   18.1335    6.9811    0.0000 O   0  0
   17.4090    7.3984    0.0000 C   0  0
   17.4090    8.2359    0.0000 O   0  0
   19.1641    6.2565    0.0000 O   0  0
   18.4395    5.8377    0.0000 C   0  0
   18.4395    5.0000    0.0000 O   0  0
   17.7150    6.2565    0.0000 C   0  0
   16.6844    6.9811    0.0000 C   0  0
   20.3077    8.2352    0.0000 O   0  0
   20.8993    8.8269    0.0000 C   0  0
   20.8993    9.6637    0.0000 C   0  0
   21.6240    8.4084    0.0000 O   0  0
   16.9848    5.8377    0.0000 C   0  0
   16.2545    6.2565    0.0000 C   0  0
   15.5242    5.8377    0.0000 C   0  0
   14.7939    6.2565    0.0000 C   0  0
   14.0636    5.8377    0.0000 C   0  0
   13.3334    6.2565    0.0000 C   0  0
   12.6031    5.8377    0.0000 C   0  0
   11.8728    5.8377    0.0000 C   0  0
   11.1425    6.2565    0.0000 C   0  0
   10.4122    5.8377    0.0000 C   0  0
    9.6819    5.8377    0.0000 C   0  0
    8.9516    6.2565    0.0000 C   0  0
    8.2214    5.8377    0.0000 C   0  0
    7.4911    5.8377    0.0000 C   0  0
    6.7608    6.2565    0.0000 C   0  0
    6.0305    5.8377    0.0000 C   0  0
   15.9543    7.3984    0.0000 C   0  0
   15.2240    6.9811    0.0000 C   0  0
   14.4937    7.3984    0.0000 C   0  0
   13.7634    6.9811    0.0000 C   0  0
   13.0331    7.3984    0.0000 C   0  0
   12.3028    6.9811    0.0000 C   0  0
   11.5726    7.3984    0.0000 C   0  0
   10.8423    7.3984    0.0000 C   0  0
   10.1120    6.9811    0.0000 C   0  0
    9.3817    7.3984    0.0000 C   0  0
    8.6514    7.3984    0.0000 C   0  0
    7.9211    6.9811    0.0000 C   0  0
    7.1909    7.3984    0.0000 C   0  0
    6.4606    7.3984    0.0000 C   0  0
    5.7303    6.9811    0.0000 C   0  0
    5.0000    7.3984    0.0000 C   0  0
   20.1696   10.0821    0.0000 C   0  0
   19.4393    9.6638    0.0000 C   0  0
   18.7091   10.0821    0.0000 C   0  0
   17.9788    9.6638    0.0000 C   0  0
   17.2485   10.0821    0.0000 C   0  0
   16.5182    9.6638    0.0000 C   0  0
   15.7879    9.6638    0.0000 C   0  0
   15.0576   10.0821    0.0000 C   0  0
   14.3273    9.6638    0.0000 C   0  0
   13.5971    9.6638    0.0000 C   0  0
   12.8668   10.0821    0.0000 C   0  0
   12.1365    9.6638    0.0000 C   0  0
   11.4062    9.6638    0.0000 C   0  0
   10.6759   10.0821    0.0000 C   0  0
    9.9456    9.6638    0.0000 C   0  0
    9.2154   10.0821    0.0000 C   0  0
    8.4851    9.6638    0.0000 C   0  0
    7.7548   10.0821    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010869

> <Synonyms>
LMGL03010869

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010869

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23580

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6690    7.3879    0.0000 C   0  0
   19.9474    6.9725    0.0000 C   0  0  1  0  0  0
   19.2260    7.3879    0.0000 C   0  0
   18.5044    6.9725    0.0000 O   0  0
   17.7831    7.3879    0.0000 C   0  0
   17.7831    8.2217    0.0000 O   0  0
   19.5304    6.2510    0.0000 O   0  0
   18.8090    5.8340    0.0000 C   0  0
   18.8090    5.0000    0.0000 O   0  0
   18.0876    6.2510    0.0000 C   0  0
   17.0616    6.9725    0.0000 C   0  0
   20.6690    8.2210    0.0000 O   0  0
   21.2581    8.8102    0.0000 C   0  0
   21.2581    9.6433    0.0000 C   0  0
   21.9796    8.3935    0.0000 O   0  0
   17.3606    5.8340    0.0000 C   0  0
   16.6335    6.2510    0.0000 C   0  0
   15.9064    5.8340    0.0000 C   0  0
   15.1793    6.2510    0.0000 C   0  0
   14.4523    5.8340    0.0000 C   0  0
   13.7252    6.2510    0.0000 C   0  0
   12.9981    6.2510    0.0000 C   0  0
   12.2710    5.8340    0.0000 C   0  0
   11.5439    6.2510    0.0000 C   0  0
   10.8168    6.2510    0.0000 C   0  0
   10.0897    5.8340    0.0000 C   0  0
    9.3626    6.2510    0.0000 C   0  0
    8.6355    6.2510    0.0000 C   0  0
    7.9084    5.8340    0.0000 C   0  0
    7.1813    6.2510    0.0000 C   0  0
    6.4542    5.8340    0.0000 C   0  0
    5.7271    6.2510    0.0000 C   0  0
    5.0000    5.8340    0.0000 C   0  0
   16.3346    7.3879    0.0000 C   0  0
   15.6075    6.9725    0.0000 C   0  0
   14.8804    7.3879    0.0000 C   0  0
   14.1533    6.9725    0.0000 C   0  0
   13.4262    7.3879    0.0000 C   0  0
   12.6991    6.9725    0.0000 C   0  0
   11.9720    7.3879    0.0000 C   0  0
   11.2449    6.9725    0.0000 C   0  0
   10.5179    7.3879    0.0000 C   0  0
    9.7908    6.9725    0.0000 C   0  0
    9.0637    7.3879    0.0000 C   0  0
    8.3366    6.9725    0.0000 C   0  0
    7.6095    7.3879    0.0000 C   0  0
    6.8824    6.9725    0.0000 C   0  0
    6.1553    7.3879    0.0000 C   0  0
   20.5316   10.0599    0.0000 C   0  0
   19.8045    9.6434    0.0000 C   0  0
   19.0774   10.0599    0.0000 C   0  0
   18.3503   10.0599    0.0000 C   0  0
   17.6232    9.6434    0.0000 C   0  0
   16.8961   10.0599    0.0000 C   0  0
   16.1690   10.0599    0.0000 C   0  0
   15.4419    9.6434    0.0000 C   0  0
   14.7148   10.0599    0.0000 C   0  0
   13.9877   10.0599    0.0000 C   0  0
   13.2606    9.6434    0.0000 C   0  0
   12.5335   10.0599    0.0000 C   0  0
   11.8064   10.0599    0.0000 C   0  0
   11.0793    9.6434    0.0000 C   0  0
   10.3522   10.0599    0.0000 C   0  0
    9.6251    9.6434    0.0000 C   0  0
    8.8980   10.0599    0.0000 C   0  0
    8.1709    9.6434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010871

> <Synonyms>
LMGL03010871

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010871

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23581

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6688    7.3879    0.0000 C   0  0
   19.9472    6.9724    0.0000 C   0  0  1  0  0  0
   19.2258    7.3879    0.0000 C   0  0
   18.5042    6.9724    0.0000 O   0  0
   17.7829    7.3879    0.0000 C   0  0
   17.7829    8.2217    0.0000 O   0  0
   19.5302    6.2510    0.0000 O   0  0
   18.8088    5.8340    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.0875    6.2510    0.0000 C   0  0
   17.0615    6.9724    0.0000 C   0  0
   20.6688    8.2210    0.0000 O   0  0
   21.2579    8.8101    0.0000 C   0  0
   21.2579    9.6433    0.0000 C   0  0
   21.9794    8.3935    0.0000 O   0  0
   17.3605    5.8340    0.0000 C   0  0
   16.6334    6.2510    0.0000 C   0  0
   15.9063    5.8340    0.0000 C   0  0
   15.1792    6.2510    0.0000 C   0  0
   14.4521    5.8340    0.0000 C   0  0
   13.7250    6.2510    0.0000 C   0  0
   12.9979    5.8340    0.0000 C   0  0
   12.2709    6.2510    0.0000 C   0  0
   11.5438    5.8340    0.0000 C   0  0
   10.8167    5.8340    0.0000 C   0  0
   10.0896    6.2510    0.0000 C   0  0
    9.3625    5.8340    0.0000 C   0  0
    8.6354    5.8340    0.0000 C   0  0
    7.9083    6.2510    0.0000 C   0  0
    7.1813    5.8340    0.0000 C   0  0
    6.4542    6.2510    0.0000 C   0  0
    5.7271    5.8340    0.0000 C   0  0
    5.0000    6.2510    0.0000 C   0  0
   16.3345    7.3879    0.0000 C   0  0
   15.6074    6.9724    0.0000 C   0  0
   14.8803    7.3879    0.0000 C   0  0
   14.1532    6.9724    0.0000 C   0  0
   13.4261    7.3879    0.0000 C   0  0
   12.6990    6.9724    0.0000 C   0  0
   11.9719    7.3879    0.0000 C   0  0
   11.2449    7.3879    0.0000 C   0  0
   10.5178    6.9724    0.0000 C   0  0
    9.7907    7.3879    0.0000 C   0  0
    9.0636    6.9724    0.0000 C   0  0
    8.3365    7.3879    0.0000 C   0  0
    7.6094    6.9724    0.0000 C   0  0
    6.8823    7.3879    0.0000 C   0  0
    6.1553    6.9724    0.0000 C   0  0
   20.5314   10.0598    0.0000 C   0  0
   19.8043    9.6434    0.0000 C   0  0
   19.0772   10.0598    0.0000 C   0  0
   18.3501   10.0598    0.0000 C   0  0
   17.6230    9.6434    0.0000 C   0  0
   16.8959   10.0598    0.0000 C   0  0
   16.1689   10.0598    0.0000 C   0  0
   15.4418    9.6434    0.0000 C   0  0
   14.7147   10.0598    0.0000 C   0  0
   13.9876   10.0598    0.0000 C   0  0
   13.2605    9.6434    0.0000 C   0  0
   12.5334   10.0598    0.0000 C   0  0
   11.8063   10.0598    0.0000 C   0  0
   11.0792    9.6434    0.0000 C   0  0
   10.3522   10.0598    0.0000 C   0  0
    9.6251    9.6434    0.0000 C   0  0
    8.8980   10.0598    0.0000 C   0  0
    8.1709    9.6434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010872

> <Synonyms>
LMGL03010872

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010872

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23582

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6686    7.3878    0.0000 C   0  0
   19.9470    6.9724    0.0000 C   0  0  1  0  0  0
   19.2256    7.3878    0.0000 C   0  0
   18.5040    6.9724    0.0000 O   0  0
   17.7827    7.3878    0.0000 C   0  0
   17.7827    8.2217    0.0000 O   0  0
   19.5300    6.2510    0.0000 O   0  0
   18.8086    5.8340    0.0000 C   0  0
   18.8086    5.0000    0.0000 O   0  0
   18.0873    6.2510    0.0000 C   0  0
   17.0613    6.9724    0.0000 C   0  0
   20.6686    8.2209    0.0000 O   0  0
   21.2576    8.8101    0.0000 C   0  0
   21.2576    9.6432    0.0000 C   0  0
   21.9791    8.3934    0.0000 O   0  0
   17.3603    5.8340    0.0000 C   0  0
   16.6332    6.2510    0.0000 C   0  0
   15.9061    5.8340    0.0000 C   0  0
   15.1791    6.2510    0.0000 C   0  0
   14.4520    5.8340    0.0000 C   0  0
   13.7249    6.2510    0.0000 C   0  0
   12.9978    5.8340    0.0000 C   0  0
   12.2708    6.2510    0.0000 C   0  0
   11.5437    5.8340    0.0000 C   0  0
   10.8166    5.8340    0.0000 C   0  0
   10.0895    6.2510    0.0000 C   0  0
    9.3625    5.8340    0.0000 C   0  0
    8.6354    6.2510    0.0000 C   0  0
    7.9083    5.8340    0.0000 C   0  0
    7.1812    6.2510    0.0000 C   0  0
    6.4542    5.8340    0.0000 C   0  0
    5.7271    6.2510    0.0000 C   0  0
    5.0000    5.8340    0.0000 C   0  0
   16.3343    7.3878    0.0000 C   0  0
   15.6072    6.9724    0.0000 C   0  0
   14.8802    7.3878    0.0000 C   0  0
   14.1531    6.9724    0.0000 C   0  0
   13.4260    7.3878    0.0000 C   0  0
   12.6989    6.9724    0.0000 C   0  0
   11.9719    7.3878    0.0000 C   0  0
   11.2448    7.3878    0.0000 C   0  0
   10.5177    6.9724    0.0000 C   0  0
    9.7906    7.3878    0.0000 C   0  0
    9.0635    7.3878    0.0000 C   0  0
    8.3365    6.9724    0.0000 C   0  0
    7.6094    7.3878    0.0000 C   0  0
    6.8823    6.9724    0.0000 C   0  0
    6.1552    7.3878    0.0000 C   0  0
   20.5312   10.0597    0.0000 C   0  0
   19.8041    9.6433    0.0000 C   0  0
   19.0770   10.0597    0.0000 C   0  0
   18.3499   10.0597    0.0000 C   0  0
   17.6229    9.6433    0.0000 C   0  0
   16.8958   10.0597    0.0000 C   0  0
   16.1687   10.0597    0.0000 C   0  0
   15.4416    9.6433    0.0000 C   0  0
   14.7145   10.0597    0.0000 C   0  0
   13.9875   10.0597    0.0000 C   0  0
   13.2604    9.6433    0.0000 C   0  0
   12.5333   10.0597    0.0000 C   0  0
   11.8062   10.0597    0.0000 C   0  0
   11.0792    9.6433    0.0000 C   0  0
   10.3521   10.0597    0.0000 C   0  0
    9.6250    9.6433    0.0000 C   0  0
    8.8979   10.0597    0.0000 C   0  0
    8.1709    9.6433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010873

> <Synonyms>
LMGL03010873

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010873

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23583

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1789    7.3782    0.0000 C   0  0
   19.4602    6.9644    0.0000 C   0  0  1  0  0  0
   18.7418    7.3782    0.0000 C   0  0
   18.0231    6.9644    0.0000 O   0  0
   17.3047    7.3782    0.0000 C   0  0
   17.3047    8.2087    0.0000 O   0  0
   19.0449    6.2459    0.0000 O   0  0
   18.3264    5.8307    0.0000 C   0  0
   18.3264    5.0000    0.0000 O   0  0
   17.6080    6.2459    0.0000 C   0  0
   16.5862    6.9644    0.0000 C   0  0
   20.1789    8.2079    0.0000 O   0  0
   20.7656    8.7947    0.0000 C   0  0
   20.7656    9.6245    0.0000 C   0  0
   21.4842    8.3797    0.0000 O   0  0
   16.8840    5.8307    0.0000 C   0  0
   16.1598    6.2459    0.0000 C   0  0
   15.4357    5.8307    0.0000 C   0  0
   14.7115    6.2459    0.0000 C   0  0
   13.9874    5.8307    0.0000 C   0  0
   13.2633    6.2459    0.0000 C   0  0
   12.5391    5.8307    0.0000 C   0  0
   11.8150    6.2459    0.0000 C   0  0
   11.0908    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1943    5.8307    0.0000 C   0  0
    7.4701    6.2459    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0218    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.8621    7.3782    0.0000 C   0  0
   15.1380    6.9644    0.0000 C   0  0
   14.4138    7.3782    0.0000 C   0  0
   13.6897    6.9644    0.0000 C   0  0
   12.9656    7.3782    0.0000 C   0  0
   12.2414    6.9644    0.0000 C   0  0
   11.5173    7.3782    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0690    6.9644    0.0000 C   0  0
    9.3449    7.3782    0.0000 C   0  0
    8.6207    6.9644    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1724    6.9644    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   20.0420   10.0393    0.0000 C   0  0
   19.3179    9.6245    0.0000 C   0  0
   18.5938   10.0393    0.0000 C   0  0
   17.8696   10.0393    0.0000 C   0  0
   17.1455    9.6245    0.0000 C   0  0
   16.4213   10.0393    0.0000 C   0  0
   15.6972   10.0393    0.0000 C   0  0
   14.9730    9.6245    0.0000 C   0  0
   14.2489   10.0393    0.0000 C   0  0
   13.5248   10.0393    0.0000 C   0  0
   12.8006    9.6245    0.0000 C   0  0
   12.0765   10.0393    0.0000 C   0  0
   11.3523   10.0393    0.0000 C   0  0
   10.6282    9.6245    0.0000 C   0  0
    9.9040   10.0393    0.0000 C   0  0
    9.1799    9.6245    0.0000 C   0  0
    8.4558   10.0393    0.0000 C   0  0
    7.7316    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010875

> <Synonyms>
LMGL03010875

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010875

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23584

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3078    7.3984    0.0000 C   0  0
   19.5830    6.9811    0.0000 C   0  0  1  0  0  0
   18.8585    7.3984    0.0000 C   0  0
   18.1337    6.9811    0.0000 O   0  0
   17.4092    7.3984    0.0000 C   0  0
   17.4092    8.2359    0.0000 O   0  0
   19.1642    6.2565    0.0000 O   0  0
   18.4396    5.8377    0.0000 C   0  0
   18.4396    5.0000    0.0000 O   0  0
   17.7151    6.2565    0.0000 C   0  0
   16.6846    6.9811    0.0000 C   0  0
   20.3078    8.2352    0.0000 O   0  0
   20.8994    8.8269    0.0000 C   0  0
   20.8994    9.6637    0.0000 C   0  0
   21.6242    8.4084    0.0000 O   0  0
   16.9849    5.8377    0.0000 C   0  0
   16.2546    6.2565    0.0000 C   0  0
   15.5243    5.8377    0.0000 C   0  0
   14.7940    6.2565    0.0000 C   0  0
   14.0637    5.8377    0.0000 C   0  0
   13.3334    6.2565    0.0000 C   0  0
   12.6031    5.8377    0.0000 C   0  0
   11.8728    5.8377    0.0000 C   0  0
   11.1426    6.2565    0.0000 C   0  0
   10.4123    5.8377    0.0000 C   0  0
    9.6820    5.8377    0.0000 C   0  0
    8.9517    6.2565    0.0000 C   0  0
    8.2214    5.8377    0.0000 C   0  0
    7.4911    5.8377    0.0000 C   0  0
    6.7608    6.2565    0.0000 C   0  0
    6.0305    5.8377    0.0000 C   0  0
   15.9544    7.3984    0.0000 C   0  0
   15.2241    6.9811    0.0000 C   0  0
   14.4938    7.3984    0.0000 C   0  0
   13.7635    6.9811    0.0000 C   0  0
   13.0332    7.3984    0.0000 C   0  0
   12.3029    6.9811    0.0000 C   0  0
   11.5726    7.3984    0.0000 C   0  0
   10.8423    7.3984    0.0000 C   0  0
   10.1120    6.9811    0.0000 C   0  0
    9.3817    7.3984    0.0000 C   0  0
    8.6515    7.3984    0.0000 C   0  0
    7.9212    6.9811    0.0000 C   0  0
    7.1909    7.3984    0.0000 C   0  0
    6.4606    6.9811    0.0000 C   0  0
    5.7303    7.3984    0.0000 C   0  0
    5.0000    6.9811    0.0000 C   0  0
   20.1698   10.0821    0.0000 C   0  0
   19.4395    9.6638    0.0000 C   0  0
   18.7092   10.0821    0.0000 C   0  0
   17.9789   10.0821    0.0000 C   0  0
   17.2486    9.6638    0.0000 C   0  0
   16.5183   10.0821    0.0000 C   0  0
   15.7880   10.0821    0.0000 C   0  0
   15.0577    9.6638    0.0000 C   0  0
   14.3274   10.0821    0.0000 C   0  0
   13.5971   10.0821    0.0000 C   0  0
   12.8669    9.6638    0.0000 C   0  0
   12.1366   10.0821    0.0000 C   0  0
   11.4063   10.0821    0.0000 C   0  0
   10.6760    9.6638    0.0000 C   0  0
    9.9457   10.0821    0.0000 C   0  0
    9.2154    9.6638    0.0000 C   0  0
    8.4851   10.0821    0.0000 C   0  0
    7.7548    9.6638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010876

> <Synonyms>
LMGL03010876

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010876

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23585

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7378    7.3984    0.0000 C   0  0
   20.0130    6.9811    0.0000 C   0  0  1  0  0  0
   19.2885    7.3984    0.0000 C   0  0
   18.5637    6.9811    0.0000 O   0  0
   17.8392    7.3984    0.0000 C   0  0
   17.8392    8.2359    0.0000 O   0  0
   19.5942    6.2565    0.0000 O   0  0
   18.8696    5.8377    0.0000 C   0  0
   18.8696    5.0000    0.0000 O   0  0
   18.1451    6.2565    0.0000 C   0  0
   17.1146    6.9811    0.0000 C   0  0
   20.7378    8.2352    0.0000 O   0  0
   21.3294    8.8269    0.0000 C   0  0
   21.3294    9.6637    0.0000 C   0  0
   22.0541    8.4084    0.0000 O   0  0
   17.4149    5.8377    0.0000 C   0  0
   16.6846    6.2565    0.0000 C   0  0
   15.9543    5.8377    0.0000 C   0  0
   15.2240    5.8377    0.0000 C   0  0
   14.4937    6.2565    0.0000 C   0  0
   13.7634    5.8377    0.0000 C   0  0
   13.0332    5.8377    0.0000 C   0  0
   12.3029    6.2565    0.0000 C   0  0
   11.5726    5.8377    0.0000 C   0  0
   10.8423    5.8377    0.0000 C   0  0
   10.1120    6.2565    0.0000 C   0  0
    9.3817    5.8377    0.0000 C   0  0
    8.6514    5.8377    0.0000 C   0  0
    7.9211    6.2565    0.0000 C   0  0
    7.1909    5.8377    0.0000 C   0  0
    6.4606    6.2565    0.0000 C   0  0
    5.7303    5.8377    0.0000 C   0  0
    5.0000    6.2565    0.0000 C   0  0
   16.3844    7.3984    0.0000 C   0  0
   15.6541    6.9811    0.0000 C   0  0
   14.9238    7.3984    0.0000 C   0  0
   14.1935    6.9811    0.0000 C   0  0
   13.4632    7.3984    0.0000 C   0  0
   12.7329    6.9811    0.0000 C   0  0
   12.0026    7.3984    0.0000 C   0  0
   11.2724    6.9811    0.0000 C   0  0
   10.5421    7.3984    0.0000 C   0  0
    9.8118    6.9811    0.0000 C   0  0
    9.0815    7.3984    0.0000 C   0  0
    8.3512    6.9811    0.0000 C   0  0
    7.6209    7.3984    0.0000 C   0  0
    6.8906    6.9811    0.0000 C   0  0
   20.5997   10.0821    0.0000 C   0  0
   19.8695    9.6638    0.0000 C   0  0
   19.1392   10.0821    0.0000 C   0  0
   18.4089   10.0821    0.0000 C   0  0
   17.6786    9.6638    0.0000 C   0  0
   16.9483   10.0821    0.0000 C   0  0
   16.2180   10.0821    0.0000 C   0  0
   15.4877    9.6638    0.0000 C   0  0
   14.7575   10.0821    0.0000 C   0  0
   14.0272   10.0821    0.0000 C   0  0
   13.2969    9.6638    0.0000 C   0  0
   12.5666   10.0821    0.0000 C   0  0
   11.8363   10.0821    0.0000 C   0  0
   11.1060    9.6638    0.0000 C   0  0
   10.3757   10.0821    0.0000 C   0  0
    9.6454   10.0821    0.0000 C   0  0
    8.9152    9.6638    0.0000 C   0  0
    8.1849   10.0821    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010877

> <Synonyms>
LMGL03010877

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010877

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23586

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7376    7.3984    0.0000 C   0  0
   20.0128    6.9811    0.0000 C   0  0  1  0  0  0
   19.2883    7.3984    0.0000 C   0  0
   18.5635    6.9811    0.0000 O   0  0
   17.8390    7.3984    0.0000 C   0  0
   17.8390    8.2358    0.0000 O   0  0
   19.5940    6.2565    0.0000 O   0  0
   18.8694    5.8377    0.0000 C   0  0
   18.8694    5.0000    0.0000 O   0  0
   18.1449    6.2565    0.0000 C   0  0
   17.1144    6.9811    0.0000 C   0  0
   20.7376    8.2351    0.0000 O   0  0
   21.3292    8.8269    0.0000 C   0  0
   21.3292    9.6636    0.0000 C   0  0
   22.0539    8.4084    0.0000 O   0  0
   17.4147    5.8377    0.0000 C   0  0
   16.6844    6.2565    0.0000 C   0  0
   15.9542    5.8377    0.0000 C   0  0
   15.2239    6.2565    0.0000 C   0  0
   14.4936    5.8377    0.0000 C   0  0
   13.7633    6.2565    0.0000 C   0  0
   13.0330    6.2565    0.0000 C   0  0
   12.3028    5.8377    0.0000 C   0  0
   11.5725    6.2565    0.0000 C   0  0
   10.8422    6.2565    0.0000 C   0  0
   10.1119    5.8377    0.0000 C   0  0
    9.3817    6.2565    0.0000 C   0  0
    8.6514    6.2565    0.0000 C   0  0
    7.9211    5.8377    0.0000 C   0  0
    7.1908    6.2565    0.0000 C   0  0
    6.4606    5.8377    0.0000 C   0  0
    5.7303    6.2565    0.0000 C   0  0
    5.0000    5.8377    0.0000 C   0  0
   16.3842    7.3984    0.0000 C   0  0
   15.6539    6.9811    0.0000 C   0  0
   14.9237    7.3984    0.0000 C   0  0
   14.1934    6.9811    0.0000 C   0  0
   13.4631    7.3984    0.0000 C   0  0
   12.7328    6.9811    0.0000 C   0  0
   12.0025    7.3984    0.0000 C   0  0
   11.2723    7.3984    0.0000 C   0  0
   10.5420    6.9811    0.0000 C   0  0
    9.8117    7.3984    0.0000 C   0  0
    9.0814    6.9811    0.0000 C   0  0
    8.3512    7.3984    0.0000 C   0  0
    7.6209    6.9811    0.0000 C   0  0
    6.8906    7.3984    0.0000 C   0  0
   20.5995   10.0820    0.0000 C   0  0
   19.8693    9.6637    0.0000 C   0  0
   19.1390   10.0820    0.0000 C   0  0
   18.4087   10.0820    0.0000 C   0  0
   17.6784    9.6637    0.0000 C   0  0
   16.9481   10.0820    0.0000 C   0  0
   16.2179   10.0820    0.0000 C   0  0
   15.4876    9.6637    0.0000 C   0  0
   14.7573   10.0820    0.0000 C   0  0
   14.0270   10.0820    0.0000 C   0  0
   13.2968    9.6637    0.0000 C   0  0
   12.5665   10.0820    0.0000 C   0  0
   11.8362   10.0820    0.0000 C   0  0
   11.1059    9.6637    0.0000 C   0  0
   10.3757   10.0820    0.0000 C   0  0
    9.6454   10.0820    0.0000 C   0  0
    8.9151    9.6637    0.0000 C   0  0
    8.1848   10.0820    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010878

> <Synonyms>
LMGL03010878

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010878

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23587

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6690    7.3879    0.0000 C   0  0
   19.9473    6.9724    0.0000 C   0  0  1  0  0  0
   19.2260    7.3879    0.0000 C   0  0
   18.5043    6.9724    0.0000 O   0  0
   17.7830    7.3879    0.0000 C   0  0
   17.7830    8.2217    0.0000 O   0  0
   19.5303    6.2510    0.0000 O   0  0
   18.8089    5.8340    0.0000 C   0  0
   18.8089    5.0000    0.0000 O   0  0
   18.0876    6.2510    0.0000 C   0  0
   17.0616    6.9724    0.0000 C   0  0
   20.6690    8.2210    0.0000 O   0  0
   21.2580    8.8102    0.0000 C   0  0
   21.2580    9.6433    0.0000 C   0  0
   21.9795    8.3935    0.0000 O   0  0
   17.3606    5.8340    0.0000 C   0  0
   16.6335    6.2510    0.0000 C   0  0
   15.9064    5.8340    0.0000 C   0  0
   15.1793    6.2510    0.0000 C   0  0
   14.4522    5.8340    0.0000 C   0  0
   13.7251    6.2510    0.0000 C   0  0
   12.9980    5.8340    0.0000 C   0  0
   12.2709    6.2510    0.0000 C   0  0
   11.5438    5.8340    0.0000 C   0  0
   10.8167    5.8340    0.0000 C   0  0
   10.0897    6.2510    0.0000 C   0  0
    9.3626    5.8340    0.0000 C   0  0
    8.6355    5.8340    0.0000 C   0  0
    7.9084    6.2510    0.0000 C   0  0
    7.1813    5.8340    0.0000 C   0  0
    6.4542    6.2510    0.0000 C   0  0
    5.7271    5.8340    0.0000 C   0  0
    5.0000    6.2510    0.0000 C   0  0
   16.3346    7.3879    0.0000 C   0  0
   15.6075    6.9724    0.0000 C   0  0
   14.8804    7.3879    0.0000 C   0  0
   14.1533    6.9724    0.0000 C   0  0
   13.4262    7.3879    0.0000 C   0  0
   12.6991    6.9724    0.0000 C   0  0
   11.9720    7.3879    0.0000 C   0  0
   11.2449    6.9724    0.0000 C   0  0
   10.5178    7.3879    0.0000 C   0  0
    9.7907    6.9724    0.0000 C   0  0
    9.0636    7.3879    0.0000 C   0  0
    8.3365    6.9724    0.0000 C   0  0
    7.6095    7.3879    0.0000 C   0  0
    6.8824    6.9724    0.0000 C   0  0
    6.1553    7.3879    0.0000 C   0  0
   20.5315   10.0599    0.0000 C   0  0
   19.8044    9.6434    0.0000 C   0  0
   19.0773   10.0599    0.0000 C   0  0
   18.3502   10.0599    0.0000 C   0  0
   17.6231    9.6434    0.0000 C   0  0
   16.8960   10.0599    0.0000 C   0  0
   16.1690   10.0599    0.0000 C   0  0
   15.4419    9.6434    0.0000 C   0  0
   14.7148   10.0599    0.0000 C   0  0
   13.9877   10.0599    0.0000 C   0  0
   13.2606    9.6434    0.0000 C   0  0
   12.5335   10.0599    0.0000 C   0  0
   11.8064   10.0599    0.0000 C   0  0
   11.0793    9.6434    0.0000 C   0  0
   10.3522   10.0599    0.0000 C   0  0
    9.6251   10.0599    0.0000 C   0  0
    8.8980    9.6434    0.0000 C   0  0
    8.1709   10.0599    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010879

> <Synonyms>
LMGL03010879

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010879

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23588

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6687    7.3879    0.0000 C   0  0
   19.9471    6.9724    0.0000 C   0  0  1  0  0  0
   19.2258    7.3879    0.0000 C   0  0
   18.5042    6.9724    0.0000 O   0  0
   17.7828    7.3879    0.0000 C   0  0
   17.7828    8.2217    0.0000 O   0  0
   19.5301    6.2510    0.0000 O   0  0
   18.8087    5.8340    0.0000 C   0  0
   18.8087    5.0000    0.0000 O   0  0
   18.0874    6.2510    0.0000 C   0  0
   17.0614    6.9724    0.0000 C   0  0
   20.6687    8.2210    0.0000 O   0  0
   21.2578    8.8101    0.0000 C   0  0
   21.2578    9.6432    0.0000 C   0  0
   21.9793    8.3935    0.0000 O   0  0
   17.3604    5.8340    0.0000 C   0  0
   16.6333    6.2510    0.0000 C   0  0
   15.9062    5.8340    0.0000 C   0  0
   15.1792    6.2510    0.0000 C   0  0
   14.4521    5.8340    0.0000 C   0  0
   13.7250    6.2510    0.0000 C   0  0
   12.9979    5.8340    0.0000 C   0  0
   12.2708    6.2510    0.0000 C   0  0
   11.5437    5.8340    0.0000 C   0  0
   10.8167    5.8340    0.0000 C   0  0
   10.0896    6.2510    0.0000 C   0  0
    9.3625    5.8340    0.0000 C   0  0
    8.6354    6.2510    0.0000 C   0  0
    7.9083    5.8340    0.0000 C   0  0
    7.1812    6.2510    0.0000 C   0  0
    6.4542    5.8340    0.0000 C   0  0
    5.7271    6.2510    0.0000 C   0  0
    5.0000    5.8340    0.0000 C   0  0
   16.3344    7.3879    0.0000 C   0  0
   15.6073    6.9724    0.0000 C   0  0
   14.8802    7.3879    0.0000 C   0  0
   14.1532    6.9724    0.0000 C   0  0
   13.4261    7.3879    0.0000 C   0  0
   12.6990    6.9724    0.0000 C   0  0
   11.9719    7.3879    0.0000 C   0  0
   11.2448    7.3879    0.0000 C   0  0
   10.5178    6.9724    0.0000 C   0  0
    9.7907    7.3879    0.0000 C   0  0
    9.0636    6.9724    0.0000 C   0  0
    8.3365    7.3879    0.0000 C   0  0
    7.6094    6.9724    0.0000 C   0  0
    6.8823    7.3879    0.0000 C   0  0
    6.1553    6.9724    0.0000 C   0  0
   20.5313   10.0598    0.0000 C   0  0
   19.8042    9.6433    0.0000 C   0  0
   19.0771   10.0598    0.0000 C   0  0
   18.3500   10.0598    0.0000 C   0  0
   17.6230    9.6433    0.0000 C   0  0
   16.8959   10.0598    0.0000 C   0  0
   16.1688   10.0598    0.0000 C   0  0
   15.4417    9.6433    0.0000 C   0  0
   14.7146   10.0598    0.0000 C   0  0
   13.9876   10.0598    0.0000 C   0  0
   13.2605    9.6433    0.0000 C   0  0
   12.5334   10.0598    0.0000 C   0  0
   11.8063   10.0598    0.0000 C   0  0
   11.0792    9.6433    0.0000 C   0  0
   10.3521   10.0598    0.0000 C   0  0
    9.6251   10.0598    0.0000 C   0  0
    8.8980    9.6433    0.0000 C   0  0
    8.1709   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010880

> <Synonyms>
LMGL03010880

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010880

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23589

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6685    7.3878    0.0000 C   0  0
   19.9469    6.9724    0.0000 C   0  0  1  0  0  0
   19.2256    7.3878    0.0000 C   0  0
   18.5040    6.9724    0.0000 O   0  0
   17.7826    7.3878    0.0000 C   0  0
   17.7826    8.2216    0.0000 O   0  0
   19.5299    6.2510    0.0000 O   0  0
   18.8085    5.8340    0.0000 C   0  0
   18.8085    5.0000    0.0000 O   0  0
   18.0872    6.2510    0.0000 C   0  0
   17.0612    6.9724    0.0000 C   0  0
   20.6685    8.2209    0.0000 O   0  0
   21.2576    8.8101    0.0000 C   0  0
   21.2576    9.6432    0.0000 C   0  0
   21.9791    8.3934    0.0000 O   0  0
   17.3602    5.8340    0.0000 C   0  0
   16.6332    6.2510    0.0000 C   0  0
   15.9061    5.8340    0.0000 C   0  0
   15.1790    6.2510    0.0000 C   0  0
   14.4519    5.8340    0.0000 C   0  0
   13.7249    6.2510    0.0000 C   0  0
   12.9978    5.8340    0.0000 C   0  0
   12.2707    6.2510    0.0000 C   0  0
   11.5437    5.8340    0.0000 C   0  0
   10.8166    6.2510    0.0000 C   0  0
   10.0895    5.8340    0.0000 C   0  0
    9.3624    6.2510    0.0000 C   0  0
    8.6354    5.8340    0.0000 C   0  0
    7.9083    6.2510    0.0000 C   0  0
    7.1812    5.8340    0.0000 C   0  0
    6.4541    6.2510    0.0000 C   0  0
    5.7271    5.8340    0.0000 C   0  0
    5.0000    6.2510    0.0000 C   0  0
   16.3343    7.3878    0.0000 C   0  0
   15.6072    6.9724    0.0000 C   0  0
   14.8801    7.3878    0.0000 C   0  0
   14.1530    6.9724    0.0000 C   0  0
   13.4260    7.3878    0.0000 C   0  0
   12.6989    6.9724    0.0000 C   0  0
   11.9718    7.3878    0.0000 C   0  0
   11.2447    7.3878    0.0000 C   0  0
   10.5177    6.9724    0.0000 C   0  0
    9.7906    7.3878    0.0000 C   0  0
    9.0635    7.3878    0.0000 C   0  0
    8.3365    6.9724    0.0000 C   0  0
    7.6094    7.3878    0.0000 C   0  0
    6.8823    6.9724    0.0000 C   0  0
    6.1552    7.3878    0.0000 C   0  0
   20.5311   10.0597    0.0000 C   0  0
   19.8040    9.6433    0.0000 C   0  0
   19.0769   10.0597    0.0000 C   0  0
   18.3499   10.0597    0.0000 C   0  0
   17.6228    9.6433    0.0000 C   0  0
   16.8957   10.0597    0.0000 C   0  0
   16.1686   10.0597    0.0000 C   0  0
   15.4416    9.6433    0.0000 C   0  0
   14.7145   10.0597    0.0000 C   0  0
   13.9874   10.0597    0.0000 C   0  0
   13.2604    9.6433    0.0000 C   0  0
   12.5333   10.0597    0.0000 C   0  0
   11.8062   10.0597    0.0000 C   0  0
   11.0791    9.6433    0.0000 C   0  0
   10.3521   10.0597    0.0000 C   0  0
    9.6250   10.0597    0.0000 C   0  0
    8.8979    9.6433    0.0000 C   0  0
    8.1708   10.0597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010881

> <Synonyms>
LMGL03010881

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010881

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23590

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1791    7.3782    0.0000 C   0  0
   19.4603    6.9645    0.0000 C   0  0  1  0  0  0
   18.7419    7.3782    0.0000 C   0  0
   18.0232    6.9645    0.0000 O   0  0
   17.3048    7.3782    0.0000 C   0  0
   17.3048    8.2087    0.0000 O   0  0
   19.0451    6.2459    0.0000 O   0  0
   18.3265    5.8307    0.0000 C   0  0
   18.3265    5.0000    0.0000 O   0  0
   17.6081    6.2459    0.0000 C   0  0
   16.5863    6.9645    0.0000 C   0  0
   20.1791    8.2080    0.0000 O   0  0
   20.7657    8.7947    0.0000 C   0  0
   20.7657    9.6245    0.0000 C   0  0
   21.4843    8.3798    0.0000 O   0  0
   16.8841    5.8307    0.0000 C   0  0
   16.1599    6.2459    0.0000 C   0  0
   15.4358    5.8307    0.0000 C   0  0
   14.7116    6.2459    0.0000 C   0  0
   13.9875    5.8307    0.0000 C   0  0
   13.2633    6.2459    0.0000 C   0  0
   12.5392    5.8307    0.0000 C   0  0
   11.8150    6.2459    0.0000 C   0  0
   11.0909    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1943    5.8307    0.0000 C   0  0
    7.4702    6.2459    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0219    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.8622    7.3782    0.0000 C   0  0
   15.1381    6.9645    0.0000 C   0  0
   14.4139    7.3782    0.0000 C   0  0
   13.6898    6.9645    0.0000 C   0  0
   12.9656    7.3782    0.0000 C   0  0
   12.2415    6.9645    0.0000 C   0  0
   11.5173    7.3782    0.0000 C   0  0
   10.7932    6.9645    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3449    6.9645    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    6.9645    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9645    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9645    0.0000 C   0  0
   20.0422   10.0394    0.0000 C   0  0
   19.3180    9.6246    0.0000 C   0  0
   18.5939   10.0394    0.0000 C   0  0
   17.8697   10.0394    0.0000 C   0  0
   17.1456    9.6246    0.0000 C   0  0
   16.4214   10.0394    0.0000 C   0  0
   15.6973   10.0394    0.0000 C   0  0
   14.9731    9.6246    0.0000 C   0  0
   14.2490   10.0394    0.0000 C   0  0
   13.5248   10.0394    0.0000 C   0  0
   12.8007    9.6246    0.0000 C   0  0
   12.0765   10.0394    0.0000 C   0  0
   11.3524   10.0394    0.0000 C   0  0
   10.6282    9.6246    0.0000 C   0  0
    9.9041   10.0394    0.0000 C   0  0
    9.1799   10.0394    0.0000 C   0  0
    8.4558    9.6246    0.0000 C   0  0
    7.7316   10.0394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010882

> <Synonyms>
LMGL03010882

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010882

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23591

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3080    7.3984    0.0000 C   0  0
   19.5831    6.9811    0.0000 C   0  0  1  0  0  0
   18.8586    7.3984    0.0000 C   0  0
   18.1338    6.9811    0.0000 O   0  0
   17.4093    7.3984    0.0000 C   0  0
   17.4093    8.2359    0.0000 O   0  0
   19.1643    6.2565    0.0000 O   0  0
   18.4397    5.8377    0.0000 C   0  0
   18.4397    5.0000    0.0000 O   0  0
   17.7152    6.2565    0.0000 C   0  0
   16.6847    6.9811    0.0000 C   0  0
   20.3080    8.2352    0.0000 O   0  0
   20.8996    8.8270    0.0000 C   0  0
   20.8996    9.6638    0.0000 C   0  0
   21.6243    8.4085    0.0000 O   0  0
   16.9850    5.8377    0.0000 C   0  0
   16.2547    6.2565    0.0000 C   0  0
   15.5244    5.8377    0.0000 C   0  0
   14.7941    6.2565    0.0000 C   0  0
   14.0638    5.8377    0.0000 C   0  0
   13.3335    6.2565    0.0000 C   0  0
   12.6032    5.8377    0.0000 C   0  0
   11.8729    5.8377    0.0000 C   0  0
   11.1426    6.2565    0.0000 C   0  0
   10.4123    5.8377    0.0000 C   0  0
    9.6820    5.8377    0.0000 C   0  0
    8.9517    6.2565    0.0000 C   0  0
    8.2214    5.8377    0.0000 C   0  0
    7.4911    5.8377    0.0000 C   0  0
    6.7608    6.2565    0.0000 C   0  0
    6.0305    5.8377    0.0000 C   0  0
   15.9545    7.3984    0.0000 C   0  0
   15.2242    6.9811    0.0000 C   0  0
   14.4939    7.3984    0.0000 C   0  0
   13.7636    6.9811    0.0000 C   0  0
   13.0333    7.3984    0.0000 C   0  0
   12.3030    6.9811    0.0000 C   0  0
   11.5727    7.3984    0.0000 C   0  0
   10.8424    7.3984    0.0000 C   0  0
   10.1121    6.9811    0.0000 C   0  0
    9.3818    7.3984    0.0000 C   0  0
    8.6515    6.9811    0.0000 C   0  0
    7.9212    7.3984    0.0000 C   0  0
    7.1909    6.9811    0.0000 C   0  0
    6.4606    7.3984    0.0000 C   0  0
    5.7303    6.9811    0.0000 C   0  0
    5.0000    7.3984    0.0000 C   0  0
   20.1699   10.0822    0.0000 C   0  0
   19.4396    9.6639    0.0000 C   0  0
   18.7093   10.0822    0.0000 C   0  0
   17.9790   10.0822    0.0000 C   0  0
   17.2487    9.6639    0.0000 C   0  0
   16.5184   10.0822    0.0000 C   0  0
   15.7881   10.0822    0.0000 C   0  0
   15.0578    9.6639    0.0000 C   0  0
   14.3275   10.0822    0.0000 C   0  0
   13.5972   10.0822    0.0000 C   0  0
   12.8669    9.6639    0.0000 C   0  0
   12.1366   10.0822    0.0000 C   0  0
   11.4063   10.0822    0.0000 C   0  0
   10.6760    9.6639    0.0000 C   0  0
    9.9457   10.0822    0.0000 C   0  0
    9.2154   10.0822    0.0000 C   0  0
    8.4851    9.6639    0.0000 C   0  0
    7.7548   10.0822    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010883

> <Synonyms>
LMGL03010883

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010883

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23592

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5423    7.3686    0.0000 C   0  0
   19.8265    6.9565    0.0000 C   0  0  1  0  0  0
   19.1110    7.3686    0.0000 C   0  0
   18.3952    6.9565    0.0000 O   0  0
   17.6797    7.3686    0.0000 C   0  0
   17.6797    8.1957    0.0000 O   0  0
   19.4129    6.2409    0.0000 O   0  0
   18.6973    5.8273    0.0000 C   0  0
   18.6973    5.0000    0.0000 O   0  0
   17.9818    6.2409    0.0000 C   0  0
   16.9641    6.9565    0.0000 C   0  0
   20.5423    8.1950    0.0000 O   0  0
   21.1266    8.7794    0.0000 C   0  0
   21.1266    9.6058    0.0000 C   0  0
   21.8423    8.3661    0.0000 O   0  0
   17.2607    5.8273    0.0000 C   0  0
   16.5395    6.2409    0.0000 C   0  0
   15.8183    5.8273    0.0000 C   0  0
   15.0971    6.2409    0.0000 C   0  0
   14.3758    5.8273    0.0000 C   0  0
   13.6546    6.2409    0.0000 C   0  0
   12.9334    6.2409    0.0000 C   0  0
   12.2122    5.8273    0.0000 C   0  0
   11.4910    6.2409    0.0000 C   0  0
   10.7697    6.2409    0.0000 C   0  0
   10.0485    5.8273    0.0000 C   0  0
    9.3273    6.2409    0.0000 C   0  0
    8.6061    6.2409    0.0000 C   0  0
    7.8849    5.8273    0.0000 C   0  0
    7.1637    6.2409    0.0000 C   0  0
    6.4424    5.8273    0.0000 C   0  0
    5.7212    6.2409    0.0000 C   0  0
    5.0000    5.8273    0.0000 C   0  0
   16.2430    7.3686    0.0000 C   0  0
   15.5218    6.9565    0.0000 C   0  0
   14.8005    7.3686    0.0000 C   0  0
   14.0793    6.9565    0.0000 C   0  0
   13.3581    7.3686    0.0000 C   0  0
   12.6369    6.9565    0.0000 C   0  0
   11.9157    7.3686    0.0000 C   0  0
   11.1945    6.9565    0.0000 C   0  0
   10.4732    7.3686    0.0000 C   0  0
    9.7520    6.9565    0.0000 C   0  0
    9.0308    7.3686    0.0000 C   0  0
    8.3096    6.9565    0.0000 C   0  0
    7.5884    7.3686    0.0000 C   0  0
    6.8672    6.9565    0.0000 C   0  0
   20.4060   10.0190    0.0000 C   0  0
   19.6848    9.6059    0.0000 C   0  0
   18.9636   10.0190    0.0000 C   0  0
   18.2424    9.6059    0.0000 C   0  0
   17.5211   10.0190    0.0000 C   0  0
   16.7999    9.6059    0.0000 C   0  0
   16.0787   10.0190    0.0000 C   0  0
   15.3575    9.6059    0.0000 C   0  0
   14.6363   10.0190    0.0000 C   0  0
   13.9151    9.6059    0.0000 C   0  0
   13.1938   10.0190    0.0000 C   0  0
   12.4726    9.6059    0.0000 C   0  0
   11.7514   10.0190    0.0000 C   0  0
   11.0302    9.6059    0.0000 C   0  0
   10.3090   10.0190    0.0000 C   0  0
    9.5877    9.6059    0.0000 C   0  0
    8.8665   10.0190    0.0000 C   0  0
    8.1453    9.6059    0.0000 C   0  0
    7.4241   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010885

> <Synonyms>
LMGL03010885

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010885

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23593

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5421    7.3686    0.0000 C   0  0
   19.8263    6.9565    0.0000 C   0  0  1  0  0  0
   19.1108    7.3686    0.0000 C   0  0
   18.3950    6.9565    0.0000 O   0  0
   17.6795    7.3686    0.0000 C   0  0
   17.6795    8.1957    0.0000 O   0  0
   19.4127    6.2409    0.0000 O   0  0
   18.6971    5.8273    0.0000 C   0  0
   18.6971    5.0000    0.0000 O   0  0
   17.9816    6.2409    0.0000 C   0  0
   16.9639    6.9565    0.0000 C   0  0
   20.5421    8.1950    0.0000 O   0  0
   21.1264    8.7793    0.0000 C   0  0
   21.1264    9.6057    0.0000 C   0  0
   21.8421    8.3660    0.0000 O   0  0
   17.2605    5.8273    0.0000 C   0  0
   16.5393    6.2409    0.0000 C   0  0
   15.8181    5.8273    0.0000 C   0  0
   15.0969    6.2409    0.0000 C   0  0
   14.3757    5.8273    0.0000 C   0  0
   13.6545    6.2409    0.0000 C   0  0
   12.9333    5.8273    0.0000 C   0  0
   12.2121    6.2409    0.0000 C   0  0
   11.4909    5.8273    0.0000 C   0  0
   10.7697    5.8273    0.0000 C   0  0
   10.0485    6.2409    0.0000 C   0  0
    9.3272    5.8273    0.0000 C   0  0
    8.6060    5.8273    0.0000 C   0  0
    7.8848    6.2409    0.0000 C   0  0
    7.1636    5.8273    0.0000 C   0  0
    6.4424    6.2409    0.0000 C   0  0
    5.7212    5.8273    0.0000 C   0  0
    5.0000    6.2409    0.0000 C   0  0
   16.2428    7.3686    0.0000 C   0  0
   15.5216    6.9565    0.0000 C   0  0
   14.8004    7.3686    0.0000 C   0  0
   14.0792    6.9565    0.0000 C   0  0
   13.3580    7.3686    0.0000 C   0  0
   12.6368    6.9565    0.0000 C   0  0
   11.9156    7.3686    0.0000 C   0  0
   11.1944    7.3686    0.0000 C   0  0
   10.4732    6.9565    0.0000 C   0  0
    9.7520    7.3686    0.0000 C   0  0
    9.0308    6.9565    0.0000 C   0  0
    8.3095    7.3686    0.0000 C   0  0
    7.5883    6.9565    0.0000 C   0  0
    6.8671    7.3686    0.0000 C   0  0
   20.4058   10.0189    0.0000 C   0  0
   19.6846    9.6058    0.0000 C   0  0
   18.9634   10.0189    0.0000 C   0  0
   18.2422    9.6058    0.0000 C   0  0
   17.5210   10.0189    0.0000 C   0  0
   16.7998    9.6058    0.0000 C   0  0
   16.0786   10.0189    0.0000 C   0  0
   15.3573    9.6058    0.0000 C   0  0
   14.6361   10.0189    0.0000 C   0  0
   13.9149    9.6058    0.0000 C   0  0
   13.1937   10.0189    0.0000 C   0  0
   12.4725    9.6058    0.0000 C   0  0
   11.7513   10.0189    0.0000 C   0  0
   11.0301    9.6058    0.0000 C   0  0
   10.3089   10.0189    0.0000 C   0  0
    9.5877    9.6058    0.0000 C   0  0
    8.8665   10.0189    0.0000 C   0  0
    8.1453    9.6058    0.0000 C   0  0
    7.4241   10.0189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010886

> <Synonyms>
LMGL03010886

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010886

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23594

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4791    7.3590    0.0000 C   0  0
   19.7662    6.9485    0.0000 C   0  0  1  0  0  0
   19.0536    7.3590    0.0000 C   0  0
   18.3407    6.9485    0.0000 O   0  0
   17.6281    7.3590    0.0000 C   0  0
   17.6281    8.1827    0.0000 O   0  0
   19.3542    6.2358    0.0000 O   0  0
   18.6416    5.8239    0.0000 C   0  0
   18.6416    5.0000    0.0000 O   0  0
   17.9290    6.2358    0.0000 C   0  0
   16.9154    6.9485    0.0000 C   0  0
   20.4791    8.1820    0.0000 O   0  0
   21.0610    8.7640    0.0000 C   0  0
   21.0610    9.5870    0.0000 C   0  0
   21.7738    8.3524    0.0000 O   0  0
   17.2108    5.8239    0.0000 C   0  0
   16.4925    6.2358    0.0000 C   0  0
   15.7742    5.8239    0.0000 C   0  0
   15.0559    6.2358    0.0000 C   0  0
   14.3377    5.8239    0.0000 C   0  0
   13.6194    6.2358    0.0000 C   0  0
   12.9011    5.8239    0.0000 C   0  0
   12.1828    6.2358    0.0000 C   0  0
   11.4645    5.8239    0.0000 C   0  0
   10.7462    5.8239    0.0000 C   0  0
   10.0280    6.2358    0.0000 C   0  0
    9.3097    5.8239    0.0000 C   0  0
    8.5914    6.2358    0.0000 C   0  0
    7.8731    5.8239    0.0000 C   0  0
    7.1548    6.2358    0.0000 C   0  0
    6.4366    5.8239    0.0000 C   0  0
    5.7183    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.1972    7.3590    0.0000 C   0  0
   15.4789    6.9485    0.0000 C   0  0
   14.7606    7.3590    0.0000 C   0  0
   14.0424    6.9485    0.0000 C   0  0
   13.3241    7.3590    0.0000 C   0  0
   12.6058    6.9485    0.0000 C   0  0
   11.8875    7.3590    0.0000 C   0  0
   11.1692    6.9485    0.0000 C   0  0
   10.4510    7.3590    0.0000 C   0  0
    9.7327    6.9485    0.0000 C   0  0
    9.0144    7.3590    0.0000 C   0  0
    8.2961    6.9485    0.0000 C   0  0
    7.5778    7.3590    0.0000 C   0  0
    6.8595    6.9485    0.0000 C   0  0
    6.1413    7.3590    0.0000 C   0  0
   20.3433    9.9985    0.0000 C   0  0
   19.6250    9.5871    0.0000 C   0  0
   18.9067    9.9985    0.0000 C   0  0
   18.1884    9.5871    0.0000 C   0  0
   17.4702    9.9985    0.0000 C   0  0
   16.7519    9.5871    0.0000 C   0  0
   16.0336    9.9985    0.0000 C   0  0
   15.3153    9.5871    0.0000 C   0  0
   14.5970    9.9985    0.0000 C   0  0
   13.8788    9.5871    0.0000 C   0  0
   13.1605    9.9985    0.0000 C   0  0
   12.4422    9.5871    0.0000 C   0  0
   11.7239    9.9985    0.0000 C   0  0
   11.0056    9.5871    0.0000 C   0  0
   10.2873    9.9985    0.0000 C   0  0
    9.5691    9.5871    0.0000 C   0  0
    8.8508    9.9985    0.0000 C   0  0
    8.1325    9.5871    0.0000 C   0  0
    7.4142    9.9985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010887

> <Synonyms>
LMGL03010887

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010887

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23595

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.4788    7.3589    0.0000 C   0  0
   19.7660    6.9485    0.0000 C   0  0  1  0  0  0
   19.0534    7.3589    0.0000 C   0  0
   18.3405    6.9485    0.0000 O   0  0
   17.6279    7.3589    0.0000 C   0  0
   17.6279    8.1826    0.0000 O   0  0
   19.3541    6.2358    0.0000 O   0  0
   18.6414    5.8239    0.0000 C   0  0
   18.6414    5.0000    0.0000 O   0  0
   17.9288    6.2358    0.0000 C   0  0
   16.9152    6.9485    0.0000 C   0  0
   20.4788    8.1819    0.0000 O   0  0
   21.0607    8.7639    0.0000 C   0  0
   21.0607    9.5870    0.0000 C   0  0
   21.7735    8.3523    0.0000 O   0  0
   17.2106    5.8239    0.0000 C   0  0
   16.4923    6.2358    0.0000 C   0  0
   15.7741    5.8239    0.0000 C   0  0
   15.0558    6.2358    0.0000 C   0  0
   14.3375    5.8239    0.0000 C   0  0
   13.6193    6.2358    0.0000 C   0  0
   12.9010    5.8239    0.0000 C   0  0
   12.1827    6.2358    0.0000 C   0  0
   11.4644    5.8239    0.0000 C   0  0
   10.7462    6.2358    0.0000 C   0  0
   10.0279    5.8239    0.0000 C   0  0
    9.3096    6.2358    0.0000 C   0  0
    8.5914    5.8239    0.0000 C   0  0
    7.8731    6.2358    0.0000 C   0  0
    7.1548    5.8239    0.0000 C   0  0
    6.4365    6.2358    0.0000 C   0  0
    5.7183    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
   16.1971    7.3589    0.0000 C   0  0
   15.4788    6.9485    0.0000 C   0  0
   14.7605    7.3589    0.0000 C   0  0
   14.0422    6.9485    0.0000 C   0  0
   13.3240    7.3589    0.0000 C   0  0
   12.6057    6.9485    0.0000 C   0  0
   11.8874    7.3589    0.0000 C   0  0
   11.1692    7.3589    0.0000 C   0  0
   10.4509    6.9485    0.0000 C   0  0
    9.7326    7.3589    0.0000 C   0  0
    9.0143    6.9485    0.0000 C   0  0
    8.2961    7.3589    0.0000 C   0  0
    7.5778    6.9485    0.0000 C   0  0
    6.8595    7.3589    0.0000 C   0  0
    6.1413    6.9485    0.0000 C   0  0
   20.3431    9.9985    0.0000 C   0  0
   19.6248    9.5871    0.0000 C   0  0
   18.9065    9.9985    0.0000 C   0  0
   18.1883    9.5871    0.0000 C   0  0
   17.4700    9.9985    0.0000 C   0  0
   16.7517    9.5871    0.0000 C   0  0
   16.0334    9.9985    0.0000 C   0  0
   15.3152    9.5871    0.0000 C   0  0
   14.5969    9.9985    0.0000 C   0  0
   13.8786    9.5871    0.0000 C   0  0
   13.1604    9.9985    0.0000 C   0  0
   12.4421    9.5871    0.0000 C   0  0
   11.7238    9.9985    0.0000 C   0  0
   11.0055    9.5871    0.0000 C   0  0
   10.2873    9.9985    0.0000 C   0  0
    9.5690    9.5871    0.0000 C   0  0
    8.8507    9.9985    0.0000 C   0  0
    8.1325    9.5871    0.0000 C   0  0
    7.4142    9.9985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010888

> <Synonyms>
LMGL03010888

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010888

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23596

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7910    7.3638    0.0000 C   0  0
   19.0766    6.9525    0.0000 C   0  0  1  0  0  0
   18.3626    7.3638    0.0000 C   0  0
   17.6482    6.9525    0.0000 O   0  0
   16.9342    7.3638    0.0000 C   0  0
   16.9342    8.1892    0.0000 O   0  0
   18.6639    6.2384    0.0000 O   0  0
   17.9497    5.8256    0.0000 C   0  0
   17.9497    5.0000    0.0000 O   0  0
   17.2357    6.2384    0.0000 C   0  0
   16.2200    6.9525    0.0000 C   0  0
   19.7910    8.1885    0.0000 O   0  0
   20.3741    8.7717    0.0000 C   0  0
   20.3741    9.5964    0.0000 C   0  0
   21.0883    8.3592    0.0000 O   0  0
   16.5160    5.8256    0.0000 C   0  0
   15.7963    6.2384    0.0000 C   0  0
   15.0765    5.8256    0.0000 C   0  0
   14.3568    6.2384    0.0000 C   0  0
   13.6370    5.8256    0.0000 C   0  0
   12.9173    6.2384    0.0000 C   0  0
   12.1975    5.8256    0.0000 C   0  0
   11.4778    6.2384    0.0000 C   0  0
   10.7580    5.8256    0.0000 C   0  0
   10.0383    6.2384    0.0000 C   0  0
    9.3185    5.8256    0.0000 C   0  0
    8.5988    6.2384    0.0000 C   0  0
    7.8790    5.8256    0.0000 C   0  0
    7.1593    6.2384    0.0000 C   0  0
    6.4395    5.8256    0.0000 C   0  0
    5.7198    6.2384    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   15.5004    7.3638    0.0000 C   0  0
   14.7806    6.9525    0.0000 C   0  0
   14.0609    7.3638    0.0000 C   0  0
   13.3411    6.9525    0.0000 C   0  0
   12.6214    7.3638    0.0000 C   0  0
   11.9016    6.9525    0.0000 C   0  0
   11.1819    7.3638    0.0000 C   0  0
   10.4621    7.3638    0.0000 C   0  0
    9.7424    6.9525    0.0000 C   0  0
    9.0226    7.3638    0.0000 C   0  0
    8.3029    7.3638    0.0000 C   0  0
    7.5831    6.9525    0.0000 C   0  0
    6.8634    7.3638    0.0000 C   0  0
    6.1436    6.9525    0.0000 C   0  0
    5.4239    7.3638    0.0000 C   0  0
   19.6549   10.0088    0.0000 C   0  0
   18.9352    9.5965    0.0000 C   0  0
   18.2154   10.0088    0.0000 C   0  0
   17.4957    9.5965    0.0000 C   0  0
   16.7759   10.0088    0.0000 C   0  0
   16.0562    9.5965    0.0000 C   0  0
   15.3364   10.0088    0.0000 C   0  0
   14.6167    9.5965    0.0000 C   0  0
   13.8969   10.0088    0.0000 C   0  0
   13.1772    9.5965    0.0000 C   0  0
   12.4574   10.0088    0.0000 C   0  0
   11.7377    9.5965    0.0000 C   0  0
   11.0179   10.0088    0.0000 C   0  0
   10.2982    9.5965    0.0000 C   0  0
    9.5784   10.0088    0.0000 C   0  0
    8.8587    9.5965    0.0000 C   0  0
    8.1389   10.0088    0.0000 C   0  0
    7.4192    9.5965    0.0000 C   0  0
    6.6994   10.0088    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010889

> <Synonyms>
LMGL03010889

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010889

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23597

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1180    7.3687    0.0000 C   0  0
   19.4022    6.9566    0.0000 C   0  0  1  0  0  0
   18.6867    7.3687    0.0000 C   0  0
   17.9709    6.9566    0.0000 O   0  0
   17.2553    7.3687    0.0000 C   0  0
   17.2553    8.1958    0.0000 O   0  0
   18.9886    6.2409    0.0000 O   0  0
   18.2730    5.8273    0.0000 C   0  0
   18.2730    5.0000    0.0000 O   0  0
   17.5574    6.2409    0.0000 C   0  0
   16.5397    6.9566    0.0000 C   0  0
   20.1180    8.1951    0.0000 O   0  0
   20.7023    8.7795    0.0000 C   0  0
   20.7023    9.6059    0.0000 C   0  0
   21.4181    8.3662    0.0000 O   0  0
   16.8363    5.8273    0.0000 C   0  0
   16.1151    6.2409    0.0000 C   0  0
   15.3938    5.8273    0.0000 C   0  0
   14.6726    6.2409    0.0000 C   0  0
   13.9514    5.8273    0.0000 C   0  0
   13.2301    6.2409    0.0000 C   0  0
   12.5089    5.8273    0.0000 C   0  0
   11.7876    5.8273    0.0000 C   0  0
   11.0664    6.2409    0.0000 C   0  0
   10.3452    5.8273    0.0000 C   0  0
    9.6239    5.8273    0.0000 C   0  0
    8.9027    6.2409    0.0000 C   0  0
    8.1815    5.8273    0.0000 C   0  0
    7.4602    5.8273    0.0000 C   0  0
    6.7390    6.2409    0.0000 C   0  0
    6.0177    5.8273    0.0000 C   0  0
   15.8186    7.3687    0.0000 C   0  0
   15.0973    6.9566    0.0000 C   0  0
   14.3761    7.3687    0.0000 C   0  0
   13.6549    6.9566    0.0000 C   0  0
   12.9336    7.3687    0.0000 C   0  0
   12.2124    6.9566    0.0000 C   0  0
   11.4911    7.3687    0.0000 C   0  0
   10.7699    6.9566    0.0000 C   0  0
   10.0487    7.3687    0.0000 C   0  0
    9.3274    6.9566    0.0000 C   0  0
    8.6062    7.3687    0.0000 C   0  0
    7.8850    6.9566    0.0000 C   0  0
    7.1637    7.3687    0.0000 C   0  0
    6.4425    6.9566    0.0000 C   0  0
    5.7212    7.3687    0.0000 C   0  0
    5.0000    6.9566    0.0000 C   0  0
   19.9817   10.0191    0.0000 C   0  0
   19.2605    9.6060    0.0000 C   0  0
   18.5392   10.0191    0.0000 C   0  0
   17.8180    9.6060    0.0000 C   0  0
   17.0968   10.0191    0.0000 C   0  0
   16.3755    9.6060    0.0000 C   0  0
   15.6543   10.0191    0.0000 C   0  0
   14.9330    9.6060    0.0000 C   0  0
   14.2118   10.0191    0.0000 C   0  0
   13.4906    9.6060    0.0000 C   0  0
   12.7693   10.0191    0.0000 C   0  0
   12.0481    9.6060    0.0000 C   0  0
   11.3269   10.0191    0.0000 C   0  0
   10.6056    9.6060    0.0000 C   0  0
    9.8844   10.0191    0.0000 C   0  0
    9.1631    9.6060    0.0000 C   0  0
    8.4419   10.0191    0.0000 C   0  0
    7.7207    9.6060    0.0000 C   0  0
    6.9994   10.0191    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010890

> <Synonyms>
LMGL03010890

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010890

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23598

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1178    7.3686    0.0000 C   0  0
   19.4020    6.9565    0.0000 C   0  0  1  0  0  0
   18.6865    7.3686    0.0000 C   0  0
   17.9707    6.9565    0.0000 O   0  0
   17.2552    7.3686    0.0000 C   0  0
   17.2552    8.1957    0.0000 O   0  0
   18.9884    6.2409    0.0000 O   0  0
   18.2728    5.8273    0.0000 C   0  0
   18.2728    5.0000    0.0000 O   0  0
   17.5573    6.2409    0.0000 C   0  0
   16.5395    6.9565    0.0000 C   0  0
   20.1178    8.1950    0.0000 O   0  0
   20.7021    8.7794    0.0000 C   0  0
   20.7021    9.6058    0.0000 C   0  0
   21.4178    8.3661    0.0000 O   0  0
   16.8361    5.8273    0.0000 C   0  0
   16.1149    6.2409    0.0000 C   0  0
   15.3937    5.8273    0.0000 C   0  0
   14.6725    6.2409    0.0000 C   0  0
   13.9512    5.8273    0.0000 C   0  0
   13.2300    6.2409    0.0000 C   0  0
   12.5088    5.8273    0.0000 C   0  0
   11.7876    5.8273    0.0000 C   0  0
   11.0663    6.2409    0.0000 C   0  0
   10.3451    5.8273    0.0000 C   0  0
    9.6239    5.8273    0.0000 C   0  0
    8.9026    6.2409    0.0000 C   0  0
    8.1814    5.8273    0.0000 C   0  0
    7.4602    6.2409    0.0000 C   0  0
    6.7390    5.8273    0.0000 C   0  0
    6.0177    6.2409    0.0000 C   0  0
   15.8184    7.3686    0.0000 C   0  0
   15.0972    6.9565    0.0000 C   0  0
   14.3760    7.3686    0.0000 C   0  0
   13.6547    6.9565    0.0000 C   0  0
   12.9335    7.3686    0.0000 C   0  0
   12.2123    6.9565    0.0000 C   0  0
   11.4911    7.3686    0.0000 C   0  0
   10.7698    7.3686    0.0000 C   0  0
   10.0486    6.9565    0.0000 C   0  0
    9.3274    7.3686    0.0000 C   0  0
    8.6061    6.9565    0.0000 C   0  0
    7.8849    7.3686    0.0000 C   0  0
    7.1637    6.9565    0.0000 C   0  0
    6.4425    7.3686    0.0000 C   0  0
    5.7212    6.9565    0.0000 C   0  0
    5.0000    7.3686    0.0000 C   0  0
   19.9815   10.0190    0.0000 C   0  0
   19.2603    9.6059    0.0000 C   0  0
   18.5390   10.0190    0.0000 C   0  0
   17.8178    9.6059    0.0000 C   0  0
   17.0966   10.0190    0.0000 C   0  0
   16.3754    9.6059    0.0000 C   0  0
   15.6541   10.0190    0.0000 C   0  0
   14.9329    9.6059    0.0000 C   0  0
   14.2117   10.0190    0.0000 C   0  0
   13.4905    9.6059    0.0000 C   0  0
   12.7692   10.0190    0.0000 C   0  0
   12.0480    9.6059    0.0000 C   0  0
   11.3268   10.0190    0.0000 C   0  0
   10.6055    9.6059    0.0000 C   0  0
    9.8843   10.0190    0.0000 C   0  0
    9.1631    9.6059    0.0000 C   0  0
    8.4419   10.0190    0.0000 C   0  0
    7.7206    9.6059    0.0000 C   0  0
    6.9994   10.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010891

> <Synonyms>
LMGL03010891

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010891

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23599

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5097    7.3636    0.0000 C   0  0
   19.7954    6.9524    0.0000 C   0  0  1  0  0  0
   19.0814    7.3636    0.0000 C   0  0
   18.3671    6.9524    0.0000 O   0  0
   17.6531    7.3636    0.0000 C   0  0
   17.6531    8.1890    0.0000 O   0  0
   19.3827    6.2383    0.0000 O   0  0
   18.6686    5.8256    0.0000 C   0  0
   18.6686    5.0000    0.0000 O   0  0
   17.9546    6.2383    0.0000 C   0  0
   16.9390    6.9524    0.0000 C   0  0
   20.5097    8.1883    0.0000 O   0  0
   21.0928    8.7714    0.0000 C   0  0
   21.0928    9.5961    0.0000 C   0  0
   21.8070    8.3590    0.0000 O   0  0
   17.2350    5.8256    0.0000 C   0  0
   16.5153    6.2383    0.0000 C   0  0
   15.7955    5.8256    0.0000 C   0  0
   15.0758    6.2383    0.0000 C   0  0
   14.3561    5.8256    0.0000 C   0  0
   13.6364    6.2383    0.0000 C   0  0
   12.9167    5.8256    0.0000 C   0  0
   12.1970    6.2383    0.0000 C   0  0
   11.4773    5.8256    0.0000 C   0  0
   10.7576    5.8256    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8256    0.0000 C   0  0
    8.5985    5.8256    0.0000 C   0  0
    7.8788    6.2383    0.0000 C   0  0
    7.1591    5.8256    0.0000 C   0  0
    6.4394    6.2383    0.0000 C   0  0
    5.7197    5.8256    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
   16.2194    7.3636    0.0000 C   0  0
   15.4997    6.9524    0.0000 C   0  0
   14.7800    7.3636    0.0000 C   0  0
   14.0603    6.9524    0.0000 C   0  0
   13.3406    7.3636    0.0000 C   0  0
   12.6209    6.9524    0.0000 C   0  0
   11.9012    7.3636    0.0000 C   0  0
   11.1815    6.9524    0.0000 C   0  0
   10.4617    7.3636    0.0000 C   0  0
    9.7420    6.9524    0.0000 C   0  0
    9.0223    7.3636    0.0000 C   0  0
    8.3026    6.9524    0.0000 C   0  0
    7.5829    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
   20.3737   10.0084    0.0000 C   0  0
   19.6540    9.5962    0.0000 C   0  0
   18.9343   10.0084    0.0000 C   0  0
   18.2146    9.5962    0.0000 C   0  0
   17.4948   10.0084    0.0000 C   0  0
   16.7751    9.5962    0.0000 C   0  0
   16.0554   10.0084    0.0000 C   0  0
   15.3357    9.5962    0.0000 C   0  0
   14.6160   10.0084    0.0000 C   0  0
   13.8963    9.5962    0.0000 C   0  0
   13.1766   10.0084    0.0000 C   0  0
   12.4569    9.5962    0.0000 C   0  0
   11.7372   10.0084    0.0000 C   0  0
   11.0175    9.5962    0.0000 C   0  0
   10.2978   10.0084    0.0000 C   0  0
    9.5781    9.5962    0.0000 C   0  0
    8.8584   10.0084    0.0000 C   0  0
    8.1387    9.5962    0.0000 C   0  0
    7.4190   10.0084    0.0000 C   0  0
    6.6993    9.5962    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010892

> <Synonyms>
LMGL03010892

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010892

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23600

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5095    7.3636    0.0000 C   0  0
   19.7952    6.9524    0.0000 C   0  0  1  0  0  0
   19.0812    7.3636    0.0000 C   0  0
   18.3669    6.9524    0.0000 O   0  0
   17.6529    7.3636    0.0000 C   0  0
   17.6529    8.1889    0.0000 O   0  0
   19.3825    6.2383    0.0000 O   0  0
   18.6684    5.8255    0.0000 C   0  0
   18.6684    5.0000    0.0000 O   0  0
   17.9544    6.2383    0.0000 C   0  0
   16.9388    6.9524    0.0000 C   0  0
   20.5095    8.1882    0.0000 O   0  0
   21.0926    8.7714    0.0000 C   0  0
   21.0926    9.5960    0.0000 C   0  0
   21.8067    8.3590    0.0000 O   0  0
   17.2348    5.8255    0.0000 C   0  0
   16.5151    6.2383    0.0000 C   0  0
   15.7954    5.8255    0.0000 C   0  0
   15.0757    6.2383    0.0000 C   0  0
   14.3560    5.8255    0.0000 C   0  0
   13.6363    6.2383    0.0000 C   0  0
   12.9166    5.8255    0.0000 C   0  0
   12.1969    6.2383    0.0000 C   0  0
   11.4772    5.8255    0.0000 C   0  0
   10.7575    5.8255    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8255    0.0000 C   0  0
    8.5985    6.2383    0.0000 C   0  0
    7.8788    5.8255    0.0000 C   0  0
    7.1591    6.2383    0.0000 C   0  0
    6.4394    5.8255    0.0000 C   0  0
    5.7197    6.2383    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.2192    7.3636    0.0000 C   0  0
   15.4995    6.9524    0.0000 C   0  0
   14.7798    7.3636    0.0000 C   0  0
   14.0601    6.9524    0.0000 C   0  0
   13.3404    7.3636    0.0000 C   0  0
   12.6208    6.9524    0.0000 C   0  0
   11.9011    7.3636    0.0000 C   0  0
   11.1814    7.3636    0.0000 C   0  0
   10.4617    6.9524    0.0000 C   0  0
    9.7420    7.3636    0.0000 C   0  0
    9.0223    6.9524    0.0000 C   0  0
    8.3026    7.3636    0.0000 C   0  0
    7.5829    6.9524    0.0000 C   0  0
    6.8632    7.3636    0.0000 C   0  0
   20.3735   10.0084    0.0000 C   0  0
   19.6538    9.5961    0.0000 C   0  0
   18.9341   10.0084    0.0000 C   0  0
   18.2144    9.5961    0.0000 C   0  0
   17.4947   10.0084    0.0000 C   0  0
   16.7750    9.5961    0.0000 C   0  0
   16.0553   10.0084    0.0000 C   0  0
   15.3356    9.5961    0.0000 C   0  0
   14.6159   10.0084    0.0000 C   0  0
   13.8962    9.5961    0.0000 C   0  0
   13.1765   10.0084    0.0000 C   0  0
   12.4568    9.5961    0.0000 C   0  0
   11.7371   10.0084    0.0000 C   0  0
   11.0174    9.5961    0.0000 C   0  0
   10.2977   10.0084    0.0000 C   0  0
    9.5781    9.5961    0.0000 C   0  0
    8.8584   10.0084    0.0000 C   0  0
    8.1387    9.5961    0.0000 C   0  0
    7.4190   10.0084    0.0000 C   0  0
    6.6993    9.5961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010893

> <Synonyms>
LMGL03010893

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010893

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23601

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4481    7.3542    0.0000 C   0  0
   19.7366    6.9446    0.0000 C   0  0  1  0  0  0
   19.0254    7.3542    0.0000 C   0  0
   18.3140    6.9446    0.0000 O   0  0
   17.6028    7.3542    0.0000 C   0  0
   17.6028    8.1763    0.0000 O   0  0
   19.3255    6.2334    0.0000 O   0  0
   18.6143    5.8223    0.0000 C   0  0
   18.6143    5.0000    0.0000 O   0  0
   17.9031    6.2334    0.0000 C   0  0
   16.8915    6.9446    0.0000 C   0  0
   20.4481    8.1756    0.0000 O   0  0
   21.0288    8.7565    0.0000 C   0  0
   21.0288    9.5778    0.0000 C   0  0
   21.7402    8.3457    0.0000 O   0  0
   17.1863    5.8223    0.0000 C   0  0
   16.4695    6.2334    0.0000 C   0  0
   15.7527    5.8223    0.0000 C   0  0
   15.0358    6.2334    0.0000 C   0  0
   14.3190    5.8223    0.0000 C   0  0
   13.6021    6.2334    0.0000 C   0  0
   12.8853    5.8223    0.0000 C   0  0
   12.1684    6.2334    0.0000 C   0  0
   11.4516    5.8223    0.0000 C   0  0
   10.7347    6.2334    0.0000 C   0  0
   10.0179    5.8223    0.0000 C   0  0
    9.3011    6.2334    0.0000 C   0  0
    8.5842    5.8223    0.0000 C   0  0
    7.8674    6.2334    0.0000 C   0  0
    7.1505    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7168    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1748    7.3542    0.0000 C   0  0
   15.4580    6.9446    0.0000 C   0  0
   14.7411    7.3542    0.0000 C   0  0
   14.0243    6.9446    0.0000 C   0  0
   13.3074    7.3542    0.0000 C   0  0
   12.5906    6.9446    0.0000 C   0  0
   11.8737    7.3542    0.0000 C   0  0
   11.1569    6.9446    0.0000 C   0  0
   10.4400    7.3542    0.0000 C   0  0
    9.7232    6.9446    0.0000 C   0  0
    9.0064    7.3542    0.0000 C   0  0
    8.2895    6.9446    0.0000 C   0  0
    7.5727    7.3542    0.0000 C   0  0
    6.8558    6.9446    0.0000 C   0  0
    6.1390    7.3542    0.0000 C   0  0
   20.3126    9.9885    0.0000 C   0  0
   19.5957    9.5779    0.0000 C   0  0
   18.8789    9.9885    0.0000 C   0  0
   18.1620    9.5779    0.0000 C   0  0
   17.4452    9.9885    0.0000 C   0  0
   16.7284    9.5779    0.0000 C   0  0
   16.0115    9.9885    0.0000 C   0  0
   15.2947    9.5779    0.0000 C   0  0
   14.5778    9.9885    0.0000 C   0  0
   13.8610    9.5779    0.0000 C   0  0
   13.1441    9.9885    0.0000 C   0  0
   12.4273    9.5779    0.0000 C   0  0
   11.7105    9.9885    0.0000 C   0  0
   10.9936    9.5779    0.0000 C   0  0
   10.2768    9.9885    0.0000 C   0  0
    9.5599    9.5779    0.0000 C   0  0
    8.8431    9.9885    0.0000 C   0  0
    8.1262    9.5779    0.0000 C   0  0
    7.4094    9.9885    0.0000 C   0  0
    6.6925    9.5779    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010894

> <Synonyms>
LMGL03010894

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010894

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23602

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.7606    7.3589    0.0000 C   0  0
   19.0478    6.9485    0.0000 C   0  0  1  0  0  0
   18.3352    7.3589    0.0000 C   0  0
   17.6223    6.9485    0.0000 O   0  0
   16.9097    7.3589    0.0000 C   0  0
   16.9097    8.1827    0.0000 O   0  0
   18.6358    6.2358    0.0000 O   0  0
   17.9232    5.8239    0.0000 C   0  0
   17.9232    5.0000    0.0000 O   0  0
   17.2106    6.2358    0.0000 C   0  0
   16.1970    6.9485    0.0000 C   0  0
   19.7606    8.1820    0.0000 O   0  0
   20.3425    8.7640    0.0000 C   0  0
   20.3425    9.5870    0.0000 C   0  0
   21.0553    8.3523    0.0000 O   0  0
   16.4924    5.8239    0.0000 C   0  0
   15.7741    6.2358    0.0000 C   0  0
   15.0558    5.8239    0.0000 C   0  0
   14.3376    6.2358    0.0000 C   0  0
   13.6193    5.8239    0.0000 C   0  0
   12.9010    6.2358    0.0000 C   0  0
   12.1827    5.8239    0.0000 C   0  0
   11.4645    6.2358    0.0000 C   0  0
   10.7462    5.8239    0.0000 C   0  0
   10.0279    6.2358    0.0000 C   0  0
    9.3096    5.8239    0.0000 C   0  0
    8.5914    6.2358    0.0000 C   0  0
    7.8731    5.8239    0.0000 C   0  0
    7.1548    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7183    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   15.4788    7.3589    0.0000 C   0  0
   14.7606    6.9485    0.0000 C   0  0
   14.0423    7.3589    0.0000 C   0  0
   13.3240    6.9485    0.0000 C   0  0
   12.6057    7.3589    0.0000 C   0  0
   11.8875    6.9485    0.0000 C   0  0
   11.1692    7.3589    0.0000 C   0  0
   10.4509    7.3589    0.0000 C   0  0
    9.7326    6.9485    0.0000 C   0  0
    9.0144    7.3589    0.0000 C   0  0
    8.2961    6.9485    0.0000 C   0  0
    7.5778    7.3589    0.0000 C   0  0
    6.8595    6.9485    0.0000 C   0  0
    6.1413    7.3589    0.0000 C   0  0
    5.4230    6.9485    0.0000 C   0  0
   19.6249    9.9985    0.0000 C   0  0
   18.9066    9.5871    0.0000 C   0  0
   18.1883    9.9985    0.0000 C   0  0
   17.4700    9.5871    0.0000 C   0  0
   16.7518    9.9985    0.0000 C   0  0
   16.0335    9.5871    0.0000 C   0  0
   15.3152    9.9985    0.0000 C   0  0
   14.5969    9.5871    0.0000 C   0  0
   13.8787    9.9985    0.0000 C   0  0
   13.1604    9.5871    0.0000 C   0  0
   12.4421    9.9985    0.0000 C   0  0
   11.7238    9.5871    0.0000 C   0  0
   11.0056    9.9985    0.0000 C   0  0
   10.2873    9.5871    0.0000 C   0  0
    9.5690    9.9985    0.0000 C   0  0
    8.8508    9.5871    0.0000 C   0  0
    8.1325    9.9985    0.0000 C   0  0
    7.4142    9.5871    0.0000 C   0  0
    6.6959    9.9985    0.0000 C   0  0
    5.9777    9.5871    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010895

> <Synonyms>
LMGL03010895

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010895

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23603

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4548    7.3782    0.0000 C   0  0
   18.7361    6.9644    0.0000 C   0  0  1  0  0  0
   18.0177    7.3782    0.0000 C   0  0
   17.2989    6.9644    0.0000 O   0  0
   16.5805    7.3782    0.0000 C   0  0
   16.5805    8.2087    0.0000 O   0  0
   18.3208    6.2459    0.0000 O   0  0
   17.6023    5.8307    0.0000 C   0  0
   17.6023    5.0000    0.0000 O   0  0
   16.8839    6.2459    0.0000 C   0  0
   15.8620    6.9644    0.0000 C   0  0
   19.4548    8.2079    0.0000 O   0  0
   20.0414    8.7947    0.0000 C   0  0
   20.0414    9.6245    0.0000 C   0  0
   20.7600    8.3797    0.0000 O   0  0
   16.1598    5.8307    0.0000 C   0  0
   15.4357    6.2459    0.0000 C   0  0
   14.7115    5.8307    0.0000 C   0  0
   13.9874    6.2459    0.0000 C   0  0
   13.2633    5.8307    0.0000 C   0  0
   12.5391    6.2459    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0908    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    5.8307    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4701    5.8307    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0218    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.1380    7.3782    0.0000 C   0  0
   14.4138    6.9644    0.0000 C   0  0
   13.6897    7.3782    0.0000 C   0  0
   12.9656    6.9644    0.0000 C   0  0
   12.2414    7.3782    0.0000 C   0  0
   11.5173    6.9644    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3449    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1724    6.9644    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3179   10.0393    0.0000 C   0  0
   18.5938    9.6246    0.0000 C   0  0
   17.8696   10.0393    0.0000 C   0  0
   17.1455    9.6246    0.0000 C   0  0
   16.4213   10.0393    0.0000 C   0  0
   15.6972    9.6246    0.0000 C   0  0
   14.9730   10.0393    0.0000 C   0  0
   14.2489    9.6246    0.0000 C   0  0
   13.5248   10.0393    0.0000 C   0  0
   12.8006    9.6246    0.0000 C   0  0
   12.0765   10.0393    0.0000 C   0  0
   11.3523    9.6246    0.0000 C   0  0
   10.6282   10.0393    0.0000 C   0  0
    9.9040    9.6246    0.0000 C   0  0
    9.1799   10.0393    0.0000 C   0  0
    8.4558    9.6246    0.0000 C   0  0
    7.7316   10.0393    0.0000 C   0  0
    7.0075    9.6246    0.0000 C   0  0
    6.2833   10.0393    0.0000 C   0  0
    5.5592    9.6246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010896

> <Synonyms>
LMGL03010896

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010896

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23604

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0863    7.3637    0.0000 C   0  0
   19.3720    6.9524    0.0000 C   0  0  1  0  0  0
   18.6579    7.3637    0.0000 C   0  0
   17.9436    6.9524    0.0000 O   0  0
   17.2296    7.3637    0.0000 C   0  0
   17.2296    8.1891    0.0000 O   0  0
   18.9592    6.2383    0.0000 O   0  0
   18.2451    5.8256    0.0000 C   0  0
   18.2451    5.0000    0.0000 O   0  0
   17.5311    6.2383    0.0000 C   0  0
   16.5155    6.9524    0.0000 C   0  0
   20.0863    8.1884    0.0000 O   0  0
   20.6694    8.7715    0.0000 C   0  0
   20.6694    9.5962    0.0000 C   0  0
   21.3836    8.3591    0.0000 O   0  0
   16.8114    5.8256    0.0000 C   0  0
   16.0917    6.2383    0.0000 C   0  0
   15.3720    5.8256    0.0000 C   0  0
   14.6523    6.2383    0.0000 C   0  0
   13.9326    5.8256    0.0000 C   0  0
   13.2128    6.2383    0.0000 C   0  0
   12.4931    5.8256    0.0000 C   0  0
   11.7734    5.8256    0.0000 C   0  0
   11.0537    6.2383    0.0000 C   0  0
   10.3339    5.8256    0.0000 C   0  0
    9.6142    5.8256    0.0000 C   0  0
    8.8945    6.2383    0.0000 C   0  0
    8.1748    5.8256    0.0000 C   0  0
    7.4551    6.2383    0.0000 C   0  0
    6.7353    5.8256    0.0000 C   0  0
    6.0156    6.2383    0.0000 C   0  0
   15.7958    7.3637    0.0000 C   0  0
   15.0761    6.9524    0.0000 C   0  0
   14.3564    7.3637    0.0000 C   0  0
   13.6367    6.9524    0.0000 C   0  0
   12.9169    7.3637    0.0000 C   0  0
   12.1972    6.9524    0.0000 C   0  0
   11.4775    7.3637    0.0000 C   0  0
   10.7578    6.9524    0.0000 C   0  0
   10.0381    7.3637    0.0000 C   0  0
    9.3183    6.9524    0.0000 C   0  0
    8.5986    7.3637    0.0000 C   0  0
    7.8789    6.9524    0.0000 C   0  0
    7.1592    7.3637    0.0000 C   0  0
    6.4394    6.9524    0.0000 C   0  0
    5.7197    7.3637    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
   19.9502   10.0086    0.0000 C   0  0
   19.2305    9.5963    0.0000 C   0  0
   18.5108   10.0086    0.0000 C   0  0
   17.7911    9.5963    0.0000 C   0  0
   17.0714   10.0086    0.0000 C   0  0
   16.3516    9.5963    0.0000 C   0  0
   15.6319   10.0086    0.0000 C   0  0
   14.9122    9.5963    0.0000 C   0  0
   14.1925   10.0086    0.0000 C   0  0
   13.4727    9.5963    0.0000 C   0  0
   12.7530   10.0086    0.0000 C   0  0
   12.0333    9.5963    0.0000 C   0  0
   11.3136   10.0086    0.0000 C   0  0
   10.5938    9.5963    0.0000 C   0  0
    9.8741   10.0086    0.0000 C   0  0
    9.1544    9.5963    0.0000 C   0  0
    8.4347   10.0086    0.0000 C   0  0
    7.7150    9.5963    0.0000 C   0  0
    6.9952   10.0086    0.0000 C   0  0
    6.2755    9.5963    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010897

> <Synonyms>
LMGL03010897

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010897

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23605

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0861    7.3637    0.0000 C   0  0
   19.3718    6.9524    0.0000 C   0  0  1  0  0  0
   18.6578    7.3637    0.0000 C   0  0
   17.9434    6.9524    0.0000 O   0  0
   17.2294    7.3637    0.0000 C   0  0
   17.2294    8.1890    0.0000 O   0  0
   18.9590    6.2383    0.0000 O   0  0
   18.2449    5.8256    0.0000 C   0  0
   18.2449    5.0000    0.0000 O   0  0
   17.5309    6.2383    0.0000 C   0  0
   16.5153    6.9524    0.0000 C   0  0
   20.0861    8.1883    0.0000 O   0  0
   20.6692    8.7715    0.0000 C   0  0
   20.6692    9.5962    0.0000 C   0  0
   21.3834    8.3591    0.0000 O   0  0
   16.8113    5.8256    0.0000 C   0  0
   16.0916    6.2383    0.0000 C   0  0
   15.3719    5.8256    0.0000 C   0  0
   14.6522    6.2383    0.0000 C   0  0
   13.9324    5.8256    0.0000 C   0  0
   13.2127    6.2383    0.0000 C   0  0
   12.4930    5.8256    0.0000 C   0  0
   11.7733    5.8256    0.0000 C   0  0
   11.0536    6.2383    0.0000 C   0  0
   10.3339    5.8256    0.0000 C   0  0
    9.6142    6.2383    0.0000 C   0  0
    8.8944    5.8256    0.0000 C   0  0
    8.1747    6.2383    0.0000 C   0  0
    7.4550    5.8256    0.0000 C   0  0
    6.7353    6.2383    0.0000 C   0  0
    6.0156    5.8256    0.0000 C   0  0
   15.7957    7.3637    0.0000 C   0  0
   15.0760    6.9524    0.0000 C   0  0
   14.3563    7.3637    0.0000 C   0  0
   13.6366    6.9524    0.0000 C   0  0
   12.9168    7.3637    0.0000 C   0  0
   12.1971    6.9524    0.0000 C   0  0
   11.4774    7.3637    0.0000 C   0  0
   10.7577    7.3637    0.0000 C   0  0
   10.0380    6.9524    0.0000 C   0  0
    9.3183    7.3637    0.0000 C   0  0
    8.5986    6.9524    0.0000 C   0  0
    7.8789    7.3637    0.0000 C   0  0
    7.1591    6.9524    0.0000 C   0  0
    6.4394    7.3637    0.0000 C   0  0
    5.7197    6.9524    0.0000 C   0  0
    5.0000    7.3637    0.0000 C   0  0
   19.9500   10.0085    0.0000 C   0  0
   19.2303    9.5963    0.0000 C   0  0
   18.5106   10.0085    0.0000 C   0  0
   17.7909    9.5963    0.0000 C   0  0
   17.0712   10.0085    0.0000 C   0  0
   16.3515    9.5963    0.0000 C   0  0
   15.6318   10.0085    0.0000 C   0  0
   14.9120    9.5963    0.0000 C   0  0
   14.1923   10.0085    0.0000 C   0  0
   13.4726    9.5963    0.0000 C   0  0
   12.7529   10.0085    0.0000 C   0  0
   12.0332    9.5963    0.0000 C   0  0
   11.3135   10.0085    0.0000 C   0  0
   10.5938    9.5963    0.0000 C   0  0
    9.8741   10.0085    0.0000 C   0  0
    9.1543    9.5963    0.0000 C   0  0
    8.4346   10.0085    0.0000 C   0  0
    7.7149    9.5963    0.0000 C   0  0
    6.9952   10.0085    0.0000 C   0  0
    6.2755    9.5963    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010898

> <Synonyms>
LMGL03010898

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010898

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23606

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5096    7.3636    0.0000 C   0  0
   19.7953    6.9524    0.0000 C   0  0  1  0  0  0
   19.0813    7.3636    0.0000 C   0  0
   18.3670    6.9524    0.0000 O   0  0
   17.6530    7.3636    0.0000 C   0  0
   17.6530    8.1890    0.0000 O   0  0
   19.3826    6.2383    0.0000 O   0  0
   18.6685    5.8256    0.0000 C   0  0
   18.6685    5.0000    0.0000 O   0  0
   17.9545    6.2383    0.0000 C   0  0
   16.9389    6.9524    0.0000 C   0  0
   20.5096    8.1883    0.0000 O   0  0
   21.0927    8.7714    0.0000 C   0  0
   21.0927    9.5961    0.0000 C   0  0
   21.8069    8.3590    0.0000 O   0  0
   17.2349    5.8256    0.0000 C   0  0
   16.5152    6.2383    0.0000 C   0  0
   15.7955    5.8256    0.0000 C   0  0
   15.0758    6.2383    0.0000 C   0  0
   14.3561    5.8256    0.0000 C   0  0
   13.6364    6.2383    0.0000 C   0  0
   12.9167    5.8256    0.0000 C   0  0
   12.1970    6.2383    0.0000 C   0  0
   11.4773    5.8256    0.0000 C   0  0
   10.7576    5.8256    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8256    0.0000 C   0  0
    8.5985    6.2383    0.0000 C   0  0
    7.8788    5.8256    0.0000 C   0  0
    7.1591    6.2383    0.0000 C   0  0
    6.4394    5.8256    0.0000 C   0  0
    5.7197    6.2383    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   16.2193    7.3636    0.0000 C   0  0
   15.4996    6.9524    0.0000 C   0  0
   14.7799    7.3636    0.0000 C   0  0
   14.0602    6.9524    0.0000 C   0  0
   13.3405    7.3636    0.0000 C   0  0
   12.6208    6.9524    0.0000 C   0  0
   11.9011    7.3636    0.0000 C   0  0
   11.1814    6.9524    0.0000 C   0  0
   10.4617    7.3636    0.0000 C   0  0
    9.7420    6.9524    0.0000 C   0  0
    9.0223    7.3636    0.0000 C   0  0
    8.3026    6.9524    0.0000 C   0  0
    7.5829    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
   20.3736   10.0084    0.0000 C   0  0
   19.6539    9.5962    0.0000 C   0  0
   18.9342   10.0084    0.0000 C   0  0
   18.2145    9.5962    0.0000 C   0  0
   17.4948   10.0084    0.0000 C   0  0
   16.7751    9.5962    0.0000 C   0  0
   16.0554   10.0084    0.0000 C   0  0
   15.3357    9.5962    0.0000 C   0  0
   14.6160   10.0084    0.0000 C   0  0
   13.8963    9.5962    0.0000 C   0  0
   13.1766   10.0084    0.0000 C   0  0
   12.4569   10.0084    0.0000 C   0  0
   11.7372    9.5962    0.0000 C   0  0
   11.0175   10.0084    0.0000 C   0  0
   10.2978    9.5962    0.0000 C   0  0
    9.5781   10.0084    0.0000 C   0  0
    8.8584    9.5962    0.0000 C   0  0
    8.1387   10.0084    0.0000 C   0  0
    7.4190    9.5962    0.0000 C   0  0
    6.6993   10.0084    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010899

> <Synonyms>
LMGL03010899

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010899

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23607

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5094    7.3636    0.0000 C   0  0
   19.7951    6.9524    0.0000 C   0  0  1  0  0  0
   19.0811    7.3636    0.0000 C   0  0
   18.3668    6.9524    0.0000 O   0  0
   17.6529    7.3636    0.0000 C   0  0
   17.6529    8.1889    0.0000 O   0  0
   19.3824    6.2383    0.0000 O   0  0
   18.6683    5.8255    0.0000 C   0  0
   18.6683    5.0000    0.0000 O   0  0
   17.9543    6.2383    0.0000 C   0  0
   16.9388    6.9524    0.0000 C   0  0
   20.5094    8.1882    0.0000 O   0  0
   21.0925    8.7714    0.0000 C   0  0
   21.0925    9.5960    0.0000 C   0  0
   21.8067    8.3590    0.0000 O   0  0
   17.2347    5.8255    0.0000 C   0  0
   16.5150    6.2383    0.0000 C   0  0
   15.7954    5.8255    0.0000 C   0  0
   15.0757    6.2383    0.0000 C   0  0
   14.3560    5.8255    0.0000 C   0  0
   13.6363    6.2383    0.0000 C   0  0
   12.9166    5.8255    0.0000 C   0  0
   12.1969    6.2383    0.0000 C   0  0
   11.4772    5.8255    0.0000 C   0  0
   10.7575    6.2383    0.0000 C   0  0
   10.0378    5.8255    0.0000 C   0  0
    9.3181    6.2383    0.0000 C   0  0
    8.5985    5.8255    0.0000 C   0  0
    7.8788    6.2383    0.0000 C   0  0
    7.1591    5.8255    0.0000 C   0  0
    6.4394    6.2383    0.0000 C   0  0
    5.7197    5.8255    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
   16.2192    7.3636    0.0000 C   0  0
   15.4995    6.9524    0.0000 C   0  0
   14.7798    7.3636    0.0000 C   0  0
   14.0601    6.9524    0.0000 C   0  0
   13.3404    7.3636    0.0000 C   0  0
   12.6207    6.9524    0.0000 C   0  0
   11.9010    7.3636    0.0000 C   0  0
   11.1813    7.3636    0.0000 C   0  0
   10.4616    6.9524    0.0000 C   0  0
    9.7420    7.3636    0.0000 C   0  0
    9.0223    6.9524    0.0000 C   0  0
    8.3026    7.3636    0.0000 C   0  0
    7.5829    6.9524    0.0000 C   0  0
    6.8632    7.3636    0.0000 C   0  0
   20.3734   10.0083    0.0000 C   0  0
   19.6537    9.5961    0.0000 C   0  0
   18.9340   10.0083    0.0000 C   0  0
   18.2143    9.5961    0.0000 C   0  0
   17.4946   10.0083    0.0000 C   0  0
   16.7749    9.5961    0.0000 C   0  0
   16.0552   10.0083    0.0000 C   0  0
   15.3356    9.5961    0.0000 C   0  0
   14.6159   10.0083    0.0000 C   0  0
   13.8962    9.5961    0.0000 C   0  0
   13.1765   10.0083    0.0000 C   0  0
   12.4568   10.0083    0.0000 C   0  0
   11.7371    9.5961    0.0000 C   0  0
   11.0174   10.0083    0.0000 C   0  0
   10.2977    9.5961    0.0000 C   0  0
    9.5780   10.0083    0.0000 C   0  0
    8.8583    9.5961    0.0000 C   0  0
    8.1386   10.0083    0.0000 C   0  0
    7.4190    9.5961    0.0000 C   0  0
    6.6993   10.0083    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010900

> <Synonyms>
LMGL03010900

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010900

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23608

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.7608    7.3590    0.0000 C   0  0
   19.0479    6.9485    0.0000 C   0  0  1  0  0  0
   18.3353    7.3590    0.0000 C   0  0
   17.6224    6.9485    0.0000 O   0  0
   16.9098    7.3590    0.0000 C   0  0
   16.9098    8.1827    0.0000 O   0  0
   18.6360    6.2358    0.0000 O   0  0
   17.9233    5.8239    0.0000 C   0  0
   17.9233    5.0000    0.0000 O   0  0
   17.2107    6.2358    0.0000 C   0  0
   16.1971    6.9485    0.0000 C   0  0
   19.7608    8.1820    0.0000 O   0  0
   20.3427    8.7640    0.0000 C   0  0
   20.3427    9.5870    0.0000 C   0  0
   21.0555    8.3524    0.0000 O   0  0
   16.4925    5.8239    0.0000 C   0  0
   15.7742    6.2358    0.0000 C   0  0
   15.0559    5.8239    0.0000 C   0  0
   14.3377    6.2358    0.0000 C   0  0
   13.6194    5.8239    0.0000 C   0  0
   12.9011    6.2358    0.0000 C   0  0
   12.1828    5.8239    0.0000 C   0  0
   11.4645    6.2358    0.0000 C   0  0
   10.7462    5.8239    0.0000 C   0  0
   10.0280    6.2358    0.0000 C   0  0
    9.3097    5.8239    0.0000 C   0  0
    8.5914    6.2358    0.0000 C   0  0
    7.8731    5.8239    0.0000 C   0  0
    7.1548    6.2358    0.0000 C   0  0
    6.4366    5.8239    0.0000 C   0  0
    5.7183    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   15.4789    7.3590    0.0000 C   0  0
   14.7606    6.9485    0.0000 C   0  0
   14.0424    7.3590    0.0000 C   0  0
   13.3241    6.9485    0.0000 C   0  0
   12.6058    7.3590    0.0000 C   0  0
   11.8875    6.9485    0.0000 C   0  0
   11.1692    7.3590    0.0000 C   0  0
   10.4510    6.9485    0.0000 C   0  0
    9.7327    7.3590    0.0000 C   0  0
    9.0144    6.9485    0.0000 C   0  0
    8.2961    7.3590    0.0000 C   0  0
    7.5778    6.9485    0.0000 C   0  0
    6.8595    7.3590    0.0000 C   0  0
    6.1413    6.9485    0.0000 C   0  0
    5.4230    7.3590    0.0000 C   0  0
   19.6250    9.9985    0.0000 C   0  0
   18.9067    9.5871    0.0000 C   0  0
   18.1884    9.9985    0.0000 C   0  0
   17.4702    9.5871    0.0000 C   0  0
   16.7519    9.9985    0.0000 C   0  0
   16.0336    9.5871    0.0000 C   0  0
   15.3153    9.9985    0.0000 C   0  0
   14.5970    9.5871    0.0000 C   0  0
   13.8788    9.9985    0.0000 C   0  0
   13.1605    9.5871    0.0000 C   0  0
   12.4422    9.9985    0.0000 C   0  0
   11.7239    9.9985    0.0000 C   0  0
   11.0056    9.5871    0.0000 C   0  0
   10.2873    9.9985    0.0000 C   0  0
    9.5691    9.5871    0.0000 C   0  0
    8.8508    9.9985    0.0000 C   0  0
    8.1325    9.5871    0.0000 C   0  0
    7.4142    9.9985    0.0000 C   0  0
    6.6959    9.5871    0.0000 C   0  0
    5.9777    9.9985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010901

> <Synonyms>
LMGL03010901

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010901

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23609

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4549    7.3782    0.0000 C   0  0
   18.7362    6.9645    0.0000 C   0  0  1  0  0  0
   18.0178    7.3782    0.0000 C   0  0
   17.2991    6.9645    0.0000 O   0  0
   16.5806    7.3782    0.0000 C   0  0
   16.5806    8.2087    0.0000 O   0  0
   18.3209    6.2459    0.0000 O   0  0
   17.6024    5.8307    0.0000 C   0  0
   17.6024    5.0000    0.0000 O   0  0
   16.8840    6.2459    0.0000 C   0  0
   15.8621    6.9645    0.0000 C   0  0
   19.4549    8.2080    0.0000 O   0  0
   20.0416    8.7947    0.0000 C   0  0
   20.0416    9.6245    0.0000 C   0  0
   20.7602    8.3798    0.0000 O   0  0
   16.1599    5.8307    0.0000 C   0  0
   15.4358    6.2459    0.0000 C   0  0
   14.7116    5.8307    0.0000 C   0  0
   13.9875    6.2459    0.0000 C   0  0
   13.2633    5.8307    0.0000 C   0  0
   12.5392    6.2459    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0909    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    5.8307    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4702    5.8307    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0219    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.1381    7.3782    0.0000 C   0  0
   14.4139    6.9645    0.0000 C   0  0
   13.6898    7.3782    0.0000 C   0  0
   12.9656    6.9645    0.0000 C   0  0
   12.2415    7.3782    0.0000 C   0  0
   11.5173    6.9645    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3449    6.9645    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    6.9645    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9645    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9645    0.0000 C   0  0
   19.3180   10.0394    0.0000 C   0  0
   18.5939    9.6246    0.0000 C   0  0
   17.8697   10.0394    0.0000 C   0  0
   17.1456    9.6246    0.0000 C   0  0
   16.4214   10.0394    0.0000 C   0  0
   15.6973    9.6246    0.0000 C   0  0
   14.9731   10.0394    0.0000 C   0  0
   14.2490    9.6246    0.0000 C   0  0
   13.5248   10.0394    0.0000 C   0  0
   12.8007    9.6246    0.0000 C   0  0
   12.0765   10.0394    0.0000 C   0  0
   11.3524   10.0394    0.0000 C   0  0
   10.6282    9.6246    0.0000 C   0  0
    9.9041   10.0394    0.0000 C   0  0
    9.1799    9.6246    0.0000 C   0  0
    8.4558   10.0394    0.0000 C   0  0
    7.7316    9.6246    0.0000 C   0  0
    7.0075   10.0394    0.0000 C   0  0
    6.2834    9.6246    0.0000 C   0  0
    5.5592   10.0394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010902

> <Synonyms>
LMGL03010902

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010902

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23610

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4547    7.3782    0.0000 C   0  0
   18.7360    6.9644    0.0000 C   0  0  1  0  0  0
   18.0176    7.3782    0.0000 C   0  0
   17.2989    6.9644    0.0000 O   0  0
   16.5805    7.3782    0.0000 C   0  0
   16.5805    8.2086    0.0000 O   0  0
   18.3207    6.2459    0.0000 O   0  0
   17.6022    5.8306    0.0000 C   0  0
   17.6022    5.0000    0.0000 O   0  0
   16.8838    6.2459    0.0000 C   0  0
   15.8620    6.9644    0.0000 C   0  0
   19.4547    8.2079    0.0000 O   0  0
   20.0414    8.7947    0.0000 C   0  0
   20.0414    9.6244    0.0000 C   0  0
   20.7600    8.3797    0.0000 O   0  0
   16.1598    5.8306    0.0000 C   0  0
   15.4356    6.2459    0.0000 C   0  0
   14.7115    5.8306    0.0000 C   0  0
   13.9874    6.2459    0.0000 C   0  0
   13.2632    5.8306    0.0000 C   0  0
   12.5391    6.2459    0.0000 C   0  0
   11.8149    5.8306    0.0000 C   0  0
   11.0908    5.8306    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6425    5.8306    0.0000 C   0  0
    8.9184    5.8306    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4701    5.8306    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0218    5.8306    0.0000 C   0  0
    5.2977    6.2459    0.0000 C   0  0
   15.1379    7.3782    0.0000 C   0  0
   14.4138    6.9644    0.0000 C   0  0
   13.6897    7.3782    0.0000 C   0  0
   12.9655    6.9644    0.0000 C   0  0
   12.2414    7.3782    0.0000 C   0  0
   11.5172    6.9644    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3448    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1724    6.9644    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3178   10.0393    0.0000 C   0  0
   18.5937    9.6245    0.0000 C   0  0
   17.8696   10.0393    0.0000 C   0  0
   17.1454    9.6245    0.0000 C   0  0
   16.4213   10.0393    0.0000 C   0  0
   15.6971    9.6245    0.0000 C   0  0
   14.9730   10.0393    0.0000 C   0  0
   14.2489    9.6245    0.0000 C   0  0
   13.5247   10.0393    0.0000 C   0  0
   12.8006    9.6245    0.0000 C   0  0
   12.0764   10.0393    0.0000 C   0  0
   11.3523   10.0393    0.0000 C   0  0
   10.6282    9.6245    0.0000 C   0  0
    9.9040   10.0393    0.0000 C   0  0
    9.1799    9.6245    0.0000 C   0  0
    8.4558   10.0393    0.0000 C   0  0
    7.7316    9.6245    0.0000 C   0  0
    7.0075   10.0393    0.0000 C   0  0
    6.2833    9.6245    0.0000 C   0  0
    5.5592   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010903

> <Synonyms>
LMGL03010903

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010903

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23611

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0862    7.3637    0.0000 C   0  0
   19.3719    6.9524    0.0000 C   0  0  1  0  0  0
   18.6579    7.3637    0.0000 C   0  0
   17.9436    6.9524    0.0000 O   0  0
   17.2295    7.3637    0.0000 C   0  0
   17.2295    8.1891    0.0000 O   0  0
   18.9592    6.2383    0.0000 O   0  0
   18.2450    5.8256    0.0000 C   0  0
   18.2450    5.0000    0.0000 O   0  0
   17.5310    6.2383    0.0000 C   0  0
   16.5154    6.9524    0.0000 C   0  0
   20.0862    8.1884    0.0000 O   0  0
   20.6693    8.7715    0.0000 C   0  0
   20.6693    9.5962    0.0000 C   0  0
   21.3835    8.3591    0.0000 O   0  0
   16.8114    5.8256    0.0000 C   0  0
   16.0917    6.2383    0.0000 C   0  0
   15.3720    5.8256    0.0000 C   0  0
   14.6522    6.2383    0.0000 C   0  0
   13.9325    5.8256    0.0000 C   0  0
   13.2128    6.2383    0.0000 C   0  0
   12.4931    5.8256    0.0000 C   0  0
   11.7734    5.8256    0.0000 C   0  0
   11.0536    6.2383    0.0000 C   0  0
   10.3339    5.8256    0.0000 C   0  0
    9.6142    6.2383    0.0000 C   0  0
    8.8945    5.8256    0.0000 C   0  0
    8.1748    6.2383    0.0000 C   0  0
    7.4550    5.8256    0.0000 C   0  0
    6.7353    6.2383    0.0000 C   0  0
    6.0156    5.8256    0.0000 C   0  0
   15.7958    7.3637    0.0000 C   0  0
   15.0761    6.9524    0.0000 C   0  0
   14.3564    7.3637    0.0000 C   0  0
   13.6366    6.9524    0.0000 C   0  0
   12.9169    7.3637    0.0000 C   0  0
   12.1972    6.9524    0.0000 C   0  0
   11.4775    7.3637    0.0000 C   0  0
   10.7578    6.9524    0.0000 C   0  0
   10.0380    7.3637    0.0000 C   0  0
    9.3183    6.9524    0.0000 C   0  0
    8.5986    7.3637    0.0000 C   0  0
    7.8789    6.9524    0.0000 C   0  0
    7.1592    7.3637    0.0000 C   0  0
    6.4394    6.9524    0.0000 C   0  0
    5.7197    7.3637    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
   19.9502   10.0085    0.0000 C   0  0
   19.2305    9.5963    0.0000 C   0  0
   18.5107   10.0085    0.0000 C   0  0
   17.7910    9.5963    0.0000 C   0  0
   17.0713   10.0085    0.0000 C   0  0
   16.3516    9.5963    0.0000 C   0  0
   15.6319   10.0085    0.0000 C   0  0
   14.9121    9.5963    0.0000 C   0  0
   14.1924   10.0085    0.0000 C   0  0
   13.4727    9.5963    0.0000 C   0  0
   12.7530   10.0085    0.0000 C   0  0
   12.0333   10.0085    0.0000 C   0  0
   11.3135    9.5963    0.0000 C   0  0
   10.5938   10.0085    0.0000 C   0  0
    9.8741    9.5963    0.0000 C   0  0
    9.1544   10.0085    0.0000 C   0  0
    8.4347    9.5963    0.0000 C   0  0
    7.7149   10.0085    0.0000 C   0  0
    6.9952    9.5963    0.0000 C   0  0
    6.2755   10.0085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010904

> <Synonyms>
LMGL03010904

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010904

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23612

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5404    7.3683    0.0000 C   0  0
   19.8247    6.9563    0.0000 C   0  0  1  0  0  0
   19.1093    7.3683    0.0000 C   0  0
   18.3936    6.9563    0.0000 O   0  0
   17.6781    7.3683    0.0000 C   0  0
   17.6781    8.1953    0.0000 O   0  0
   19.4111    6.2407    0.0000 O   0  0
   18.6956    5.8272    0.0000 C   0  0
   18.6956    5.0000    0.0000 O   0  0
   17.9802    6.2407    0.0000 C   0  0
   16.9626    6.9563    0.0000 C   0  0
   20.5404    8.1946    0.0000 O   0  0
   21.1246    8.7789    0.0000 C   0  0
   21.1246    9.6052    0.0000 C   0  0
   21.8402    8.3657    0.0000 O   0  0
   17.2592    5.8272    0.0000 C   0  0
   16.5380    6.2407    0.0000 C   0  0
   15.8169    5.8272    0.0000 C   0  0
   15.0958    6.2407    0.0000 C   0  0
   14.3747    5.8272    0.0000 C   0  0
   13.6535    6.2407    0.0000 C   0  0
   12.9324    5.8272    0.0000 C   0  0
   12.2113    6.2407    0.0000 C   0  0
   11.4902    5.8272    0.0000 C   0  0
   10.7690    6.2407    0.0000 C   0  0
   10.0479    5.8272    0.0000 C   0  0
    9.3268    6.2407    0.0000 C   0  0
    8.6056    5.8272    0.0000 C   0  0
    7.8845    6.2407    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2407    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2407    0.0000 C   0  0
   16.2416    7.3683    0.0000 C   0  0
   15.5205    6.9563    0.0000 C   0  0
   14.7993    7.3683    0.0000 C   0  0
   14.0782    6.9563    0.0000 C   0  0
   13.3571    7.3683    0.0000 C   0  0
   12.6359    6.9563    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1937    6.9563    0.0000 C   0  0
   10.4726    7.3683    0.0000 C   0  0
    9.7514    6.9563    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5880    7.3683    0.0000 C   0  0
    6.8669    6.9563    0.0000 C   0  0
   20.4041   10.0183    0.0000 C   0  0
   19.6830    9.6053    0.0000 C   0  0
   18.9618   10.0183    0.0000 C   0  0
   18.2407    9.6053    0.0000 C   0  0
   17.5196   10.0183    0.0000 C   0  0
   16.7985    9.6053    0.0000 C   0  0
   16.0773   10.0183    0.0000 C   0  0
   15.3562    9.6053    0.0000 C   0  0
   14.6351    9.6053    0.0000 C   0  0
   13.9139   10.0183    0.0000 C   0  0
   13.1928    9.6053    0.0000 C   0  0
   12.4717    9.6053    0.0000 C   0  0
   11.7506   10.0183    0.0000 C   0  0
   11.0294    9.6053    0.0000 C   0  0
   10.3083    9.6053    0.0000 C   0  0
    9.5872   10.0183    0.0000 C   0  0
    8.8660    9.6053    0.0000 C   0  0
    8.1449   10.0183    0.0000 C   0  0
    7.4238    9.6053    0.0000 C   0  0
    6.7027   10.0183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010905

> <Synonyms>
LMGL03010905

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010905

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23613

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.8508    7.3733    0.0000 C   0  0
   19.1336    6.9604    0.0000 C   0  0  1  0  0  0
   18.4167    7.3733    0.0000 C   0  0
   17.6994    6.9604    0.0000 O   0  0
   16.9825    7.3733    0.0000 C   0  0
   16.9825    8.2021    0.0000 O   0  0
   18.7192    6.2434    0.0000 O   0  0
   18.0021    5.8290    0.0000 C   0  0
   18.0021    5.0000    0.0000 O   0  0
   17.2852    6.2434    0.0000 C   0  0
   16.2654    6.9604    0.0000 C   0  0
   19.8508    8.2014    0.0000 O   0  0
   20.4363    8.7870    0.0000 C   0  0
   20.4363    9.6150    0.0000 C   0  0
   21.1534    8.3728    0.0000 O   0  0
   16.5626    5.8290    0.0000 C   0  0
   15.8400    6.2434    0.0000 C   0  0
   15.1173    5.8290    0.0000 C   0  0
   14.3946    6.2434    0.0000 C   0  0
   13.6720    5.8290    0.0000 C   0  0
   12.9493    6.2434    0.0000 C   0  0
   12.2266    5.8290    0.0000 C   0  0
   11.5040    6.2434    0.0000 C   0  0
   10.7813    5.8290    0.0000 C   0  0
   10.0586    6.2434    0.0000 C   0  0
    9.3360    5.8290    0.0000 C   0  0
    8.6133    6.2434    0.0000 C   0  0
    7.8907    5.8290    0.0000 C   0  0
    7.1680    6.2434    0.0000 C   0  0
    6.4453    5.8290    0.0000 C   0  0
    5.7227    6.2434    0.0000 C   0  0
    5.0000    5.8290    0.0000 C   0  0
   15.5429    7.3733    0.0000 C   0  0
   14.8202    6.9604    0.0000 C   0  0
   14.0975    7.3733    0.0000 C   0  0
   13.3749    6.9604    0.0000 C   0  0
   12.6522    7.3733    0.0000 C   0  0
   11.9295    6.9604    0.0000 C   0  0
   11.2069    7.3733    0.0000 C   0  0
   10.4842    7.3733    0.0000 C   0  0
    9.7616    6.9604    0.0000 C   0  0
    9.0389    7.3733    0.0000 C   0  0
    8.3162    6.9604    0.0000 C   0  0
    7.5936    7.3733    0.0000 C   0  0
    6.8709    6.9604    0.0000 C   0  0
    6.1482    7.3733    0.0000 C   0  0
   19.7142   10.0290    0.0000 C   0  0
   18.9916    9.6151    0.0000 C   0  0
   18.2689   10.0290    0.0000 C   0  0
   17.5462    9.6151    0.0000 C   0  0
   16.8236   10.0290    0.0000 C   0  0
   16.1009    9.6151    0.0000 C   0  0
   15.3783   10.0290    0.0000 C   0  0
   14.6556    9.6151    0.0000 C   0  0
   13.9329    9.6151    0.0000 C   0  0
   13.2103   10.0290    0.0000 C   0  0
   12.4876    9.6151    0.0000 C   0  0
   11.7649    9.6151    0.0000 C   0  0
   11.0423   10.0290    0.0000 C   0  0
   10.3196    9.6151    0.0000 C   0  0
    9.5969    9.6151    0.0000 C   0  0
    8.8743   10.0290    0.0000 C   0  0
    8.1516    9.6151    0.0000 C   0  0
    7.4290   10.0290    0.0000 C   0  0
    6.7063    9.6151    0.0000 C   0  0
    5.9836   10.0290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010906

> <Synonyms>
LMGL03010906

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010906

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23614

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4844    7.3831    0.0000 C   0  0
   18.7642    6.9685    0.0000 C   0  0  1  0  0  0
   18.0443    7.3831    0.0000 C   0  0
   17.3242    6.9685    0.0000 O   0  0
   16.6043    7.3831    0.0000 C   0  0
   16.6043    8.2152    0.0000 O   0  0
   18.3481    6.2485    0.0000 O   0  0
   17.6281    5.8324    0.0000 C   0  0
   17.6281    5.0000    0.0000 O   0  0
   16.9082    6.2485    0.0000 C   0  0
   15.8843    6.9685    0.0000 C   0  0
   19.4844    8.2145    0.0000 O   0  0
   20.0723    8.8025    0.0000 C   0  0
   20.0723    9.6339    0.0000 C   0  0
   20.7923    8.3867    0.0000 O   0  0
   16.1827    5.8324    0.0000 C   0  0
   15.4571    6.2485    0.0000 C   0  0
   14.7315    5.8324    0.0000 C   0  0
   14.0058    6.2485    0.0000 C   0  0
   13.2802    5.8324    0.0000 C   0  0
   12.5546    6.2485    0.0000 C   0  0
   11.8289    5.8324    0.0000 C   0  0
   11.1033    5.8324    0.0000 C   0  0
   10.3777    6.2485    0.0000 C   0  0
    9.6521    5.8324    0.0000 C   0  0
    8.9264    5.8324    0.0000 C   0  0
    8.2008    6.2485    0.0000 C   0  0
    7.4752    5.8324    0.0000 C   0  0
    6.7496    5.8324    0.0000 C   0  0
    6.0239    6.2485    0.0000 C   0  0
    5.2983    5.8324    0.0000 C   0  0
   15.1588    7.3831    0.0000 C   0  0
   14.4331    6.9685    0.0000 C   0  0
   13.7075    7.3831    0.0000 C   0  0
   12.9819    6.9685    0.0000 C   0  0
   12.2563    7.3831    0.0000 C   0  0
   11.5306    6.9685    0.0000 C   0  0
   10.8050    7.3831    0.0000 C   0  0
   10.0794    6.9685    0.0000 C   0  0
    9.3538    7.3831    0.0000 C   0  0
    8.6281    6.9685    0.0000 C   0  0
    7.9025    7.3831    0.0000 C   0  0
    7.1769    6.9685    0.0000 C   0  0
    6.4513    7.3831    0.0000 C   0  0
    5.7256    6.9685    0.0000 C   0  0
    5.0000    7.3831    0.0000 C   0  0
   19.3472   10.0497    0.0000 C   0  0
   18.6216    9.6340    0.0000 C   0  0
   17.8960   10.0497    0.0000 C   0  0
   17.1704    9.6340    0.0000 C   0  0
   16.4447   10.0497    0.0000 C   0  0
   15.7191    9.6340    0.0000 C   0  0
   14.9935   10.0497    0.0000 C   0  0
   14.2679    9.6340    0.0000 C   0  0
   13.5422    9.6340    0.0000 C   0  0
   12.8166   10.0497    0.0000 C   0  0
   12.0910    9.6340    0.0000 C   0  0
   11.3654    9.6340    0.0000 C   0  0
   10.6397   10.0497    0.0000 C   0  0
    9.9141    9.6340    0.0000 C   0  0
    9.1885    9.6340    0.0000 C   0  0
    8.4628   10.0497    0.0000 C   0  0
    7.7372    9.6340    0.0000 C   0  0
    7.0116   10.0497    0.0000 C   0  0
    6.2860    9.6340    0.0000 C   0  0
    5.5603   10.0497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010907

> <Synonyms>
LMGL03010907

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010907

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23615

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4842    7.3830    0.0000 C   0  0
   18.7640    6.9684    0.0000 C   0  0  1  0  0  0
   18.0442    7.3830    0.0000 C   0  0
   17.3240    6.9684    0.0000 O   0  0
   16.6041    7.3830    0.0000 C   0  0
   16.6041    8.2152    0.0000 O   0  0
   18.3479    6.2485    0.0000 O   0  0
   17.6279    5.8323    0.0000 C   0  0
   17.6279    5.0000    0.0000 O   0  0
   16.9081    6.2485    0.0000 C   0  0
   15.8841    6.9684    0.0000 C   0  0
   19.4842    8.2145    0.0000 O   0  0
   20.0721    8.8024    0.0000 C   0  0
   20.0721    9.6339    0.0000 C   0  0
   20.7921    8.3866    0.0000 O   0  0
   16.1826    5.8323    0.0000 C   0  0
   15.4569    6.2485    0.0000 C   0  0
   14.7313    5.8323    0.0000 C   0  0
   14.0057    6.2485    0.0000 C   0  0
   13.2801    5.8323    0.0000 C   0  0
   12.5545    6.2485    0.0000 C   0  0
   11.8289    5.8323    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    5.8323    0.0000 C   0  0
    8.2008    6.2485    0.0000 C   0  0
    7.4752    5.8323    0.0000 C   0  0
    6.7495    6.2485    0.0000 C   0  0
    6.0239    5.8323    0.0000 C   0  0
    5.2983    6.2485    0.0000 C   0  0
   15.1586    7.3830    0.0000 C   0  0
   14.4330    6.9684    0.0000 C   0  0
   13.7074    7.3830    0.0000 C   0  0
   12.9818    6.9684    0.0000 C   0  0
   12.2562    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    7.3830    0.0000 C   0  0
    9.3537    6.9684    0.0000 C   0  0
    8.6281    7.3830    0.0000 C   0  0
    7.9025    6.9684    0.0000 C   0  0
    7.1768    7.3830    0.0000 C   0  0
    6.4512    6.9684    0.0000 C   0  0
    5.7256    7.3830    0.0000 C   0  0
    5.0000    6.9684    0.0000 C   0  0
   19.3470   10.0496    0.0000 C   0  0
   18.6214    9.6340    0.0000 C   0  0
   17.8958   10.0496    0.0000 C   0  0
   17.1702    9.6340    0.0000 C   0  0
   16.4446   10.0496    0.0000 C   0  0
   15.7190    9.6340    0.0000 C   0  0
   14.9933   10.0496    0.0000 C   0  0
   14.2677    9.6340    0.0000 C   0  0
   13.5421    9.6340    0.0000 C   0  0
   12.8165   10.0496    0.0000 C   0  0
   12.0909    9.6340    0.0000 C   0  0
   11.3653    9.6340    0.0000 C   0  0
   10.6397   10.0496    0.0000 C   0  0
    9.9140    9.6340    0.0000 C   0  0
    9.1884    9.6340    0.0000 C   0  0
    8.4628   10.0496    0.0000 C   0  0
    7.7372    9.6340    0.0000 C   0  0
    7.0116   10.0496    0.0000 C   0  0
    6.2860    9.6340    0.0000 C   0  0
    5.5603   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010908

> <Synonyms>
LMGL03010908

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010908

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23616

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4840    7.3830    0.0000 C   0  0
   18.7638    6.9684    0.0000 C   0  0  1  0  0  0
   18.0440    7.3830    0.0000 C   0  0
   17.3238    6.9684    0.0000 O   0  0
   16.6040    7.3830    0.0000 C   0  0
   16.6040    8.2151    0.0000 O   0  0
   18.3477    6.2484    0.0000 O   0  0
   17.6278    5.8323    0.0000 C   0  0
   17.6278    5.0000    0.0000 O   0  0
   16.9079    6.2484    0.0000 C   0  0
   15.8840    6.9684    0.0000 C   0  0
   19.4840    8.2144    0.0000 O   0  0
   20.0718    8.8024    0.0000 C   0  0
   20.0718    9.6338    0.0000 C   0  0
   20.7919    8.3866    0.0000 O   0  0
   16.1824    5.8323    0.0000 C   0  0
   15.4568    6.2484    0.0000 C   0  0
   14.7312    5.8323    0.0000 C   0  0
   14.0056    6.2484    0.0000 C   0  0
   13.2800    5.8323    0.0000 C   0  0
   12.5544    6.2484    0.0000 C   0  0
   11.8288    5.8323    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3775    6.2484    0.0000 C   0  0
    9.6519    5.8323    0.0000 C   0  0
    8.9263    6.2484    0.0000 C   0  0
    8.2007    5.8323    0.0000 C   0  0
    7.4751    6.2484    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2484    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.1585    7.3830    0.0000 C   0  0
   14.4329    6.9684    0.0000 C   0  0
   13.7073    7.3830    0.0000 C   0  0
   12.9817    6.9684    0.0000 C   0  0
   12.2561    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8048    7.3830    0.0000 C   0  0
   10.0792    7.3830    0.0000 C   0  0
    9.3536    6.9684    0.0000 C   0  0
    8.6280    7.3830    0.0000 C   0  0
    7.9024    7.3830    0.0000 C   0  0
    7.1768    6.9684    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   19.3468   10.0495    0.0000 C   0  0
   18.6212    9.6339    0.0000 C   0  0
   17.8956   10.0495    0.0000 C   0  0
   17.1700    9.6339    0.0000 C   0  0
   16.4444   10.0495    0.0000 C   0  0
   15.7188    9.6339    0.0000 C   0  0
   14.9932   10.0495    0.0000 C   0  0
   14.2676    9.6339    0.0000 C   0  0
   13.5420    9.6339    0.0000 C   0  0
   12.8164   10.0495    0.0000 C   0  0
   12.0908    9.6339    0.0000 C   0  0
   11.3652    9.6339    0.0000 C   0  0
   10.6396   10.0495    0.0000 C   0  0
    9.9140    9.6339    0.0000 C   0  0
    9.1884    9.6339    0.0000 C   0  0
    8.4628   10.0495    0.0000 C   0  0
    7.7371    9.6339    0.0000 C   0  0
    7.0115   10.0495    0.0000 C   0  0
    6.2859    9.6339    0.0000 C   0  0
    5.5603   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010909

> <Synonyms>
LMGL03010909

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010909

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23617

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1162    7.3684    0.0000 C   0  0
   19.4004    6.9563    0.0000 C   0  0  1  0  0  0
   18.6850    7.3684    0.0000 C   0  0
   17.9692    6.9563    0.0000 O   0  0
   17.2538    7.3684    0.0000 C   0  0
   17.2538    8.1954    0.0000 O   0  0
   18.9869    6.2408    0.0000 O   0  0
   18.2713    5.8272    0.0000 C   0  0
   18.2713    5.0000    0.0000 O   0  0
   17.5559    6.2408    0.0000 C   0  0
   16.5383    6.9563    0.0000 C   0  0
   20.1162    8.1947    0.0000 O   0  0
   20.7004    8.7790    0.0000 C   0  0
   20.7004    9.6053    0.0000 C   0  0
   21.4160    8.3658    0.0000 O   0  0
   16.8348    5.8272    0.0000 C   0  0
   16.1137    6.2408    0.0000 C   0  0
   15.3925    5.8272    0.0000 C   0  0
   14.6714    6.2408    0.0000 C   0  0
   13.9502    5.8272    0.0000 C   0  0
   13.2291    6.2408    0.0000 C   0  0
   12.5079    5.8272    0.0000 C   0  0
   11.7868    6.2408    0.0000 C   0  0
   11.0657    5.8272    0.0000 C   0  0
   10.3445    6.2408    0.0000 C   0  0
    9.6234    5.8272    0.0000 C   0  0
    8.9022    6.2408    0.0000 C   0  0
    8.1811    5.8272    0.0000 C   0  0
    7.4599    6.2408    0.0000 C   0  0
    6.7388    5.8272    0.0000 C   0  0
    6.0176    6.2408    0.0000 C   0  0
   15.8172    7.3684    0.0000 C   0  0
   15.0961    6.9563    0.0000 C   0  0
   14.3749    7.3684    0.0000 C   0  0
   13.6538    6.9563    0.0000 C   0  0
   12.9326    7.3684    0.0000 C   0  0
   12.2115    6.9563    0.0000 C   0  0
   11.4903    7.3684    0.0000 C   0  0
   10.7692    6.9563    0.0000 C   0  0
   10.0480    7.3684    0.0000 C   0  0
    9.3269    6.9563    0.0000 C   0  0
    8.6057    7.3684    0.0000 C   0  0
    7.8846    6.9563    0.0000 C   0  0
    7.1634    7.3684    0.0000 C   0  0
    6.4423    6.9563    0.0000 C   0  0
    5.7211    7.3684    0.0000 C   0  0
    5.0000    6.9563    0.0000 C   0  0
   19.9798   10.0185    0.0000 C   0  0
   19.2587    9.6054    0.0000 C   0  0
   18.5375   10.0185    0.0000 C   0  0
   17.8164    9.6054    0.0000 C   0  0
   17.0952   10.0185    0.0000 C   0  0
   16.3741    9.6054    0.0000 C   0  0
   15.6530   10.0185    0.0000 C   0  0
   14.9318    9.6054    0.0000 C   0  0
   14.2107    9.6054    0.0000 C   0  0
   13.4895   10.0185    0.0000 C   0  0
   12.7684    9.6054    0.0000 C   0  0
   12.0472    9.6054    0.0000 C   0  0
   11.3261   10.0185    0.0000 C   0  0
   10.6049    9.6054    0.0000 C   0  0
    9.8838    9.6054    0.0000 C   0  0
    9.1626   10.0185    0.0000 C   0  0
    8.4415    9.6054    0.0000 C   0  0
    7.7203   10.0185    0.0000 C   0  0
    6.9992    9.6054    0.0000 C   0  0
    6.2780   10.0185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010910

> <Synonyms>
LMGL03010910

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010910

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23618

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.7911    7.3638    0.0000 C   0  0
   19.0768    6.9525    0.0000 C   0  0  1  0  0  0
   18.3627    7.3638    0.0000 C   0  0
   17.6484    6.9525    0.0000 O   0  0
   16.9343    7.3638    0.0000 C   0  0
   16.9343    8.1892    0.0000 O   0  0
   18.6640    6.2384    0.0000 O   0  0
   17.9499    5.8256    0.0000 C   0  0
   17.9499    5.0000    0.0000 O   0  0
   17.2358    6.2384    0.0000 C   0  0
   16.2201    6.9525    0.0000 C   0  0
   19.7911    8.1885    0.0000 O   0  0
   20.3742    8.7717    0.0000 C   0  0
   20.3742    9.5965    0.0000 C   0  0
   21.0885    8.3593    0.0000 O   0  0
   16.5161    5.8256    0.0000 C   0  0
   15.7964    6.2384    0.0000 C   0  0
   15.0766    5.8256    0.0000 C   0  0
   14.3569    6.2384    0.0000 C   0  0
   13.6371    5.8256    0.0000 C   0  0
   12.9173    6.2384    0.0000 C   0  0
   12.1976    5.8256    0.0000 C   0  0
   11.4778    6.2384    0.0000 C   0  0
   10.7581    5.8256    0.0000 C   0  0
   10.0383    6.2384    0.0000 C   0  0
    9.3186    5.8256    0.0000 C   0  0
    8.5988    6.2384    0.0000 C   0  0
    7.8790    5.8256    0.0000 C   0  0
    7.1593    6.2384    0.0000 C   0  0
    6.4395    5.8256    0.0000 C   0  0
    5.7198    6.2384    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   15.5005    7.3638    0.0000 C   0  0
   14.7807    6.9525    0.0000 C   0  0
   14.0610    7.3638    0.0000 C   0  0
   13.3412    6.9525    0.0000 C   0  0
   12.6214    7.3638    0.0000 C   0  0
   11.9017    6.9525    0.0000 C   0  0
   11.1819    7.3638    0.0000 C   0  0
   10.4622    6.9525    0.0000 C   0  0
    9.7424    7.3638    0.0000 C   0  0
    9.0226    6.9525    0.0000 C   0  0
    8.3029    7.3638    0.0000 C   0  0
    7.5831    6.9525    0.0000 C   0  0
    6.8634    7.3638    0.0000 C   0  0
    6.1436    6.9525    0.0000 C   0  0
   19.6551   10.0088    0.0000 C   0  0
   18.9353    9.5966    0.0000 C   0  0
   18.2156   10.0088    0.0000 C   0  0
   17.4958    9.5966    0.0000 C   0  0
   16.7760   10.0088    0.0000 C   0  0
   16.0563    9.5966    0.0000 C   0  0
   15.3365   10.0088    0.0000 C   0  0
   14.6168    9.5966    0.0000 C   0  0
   13.8970   10.0088    0.0000 C   0  0
   13.1773    9.5966    0.0000 C   0  0
   12.4575   10.0088    0.0000 C   0  0
   11.7377   10.0088    0.0000 C   0  0
   11.0180    9.5966    0.0000 C   0  0
   10.2982   10.0088    0.0000 C   0  0
    9.5785   10.0088    0.0000 C   0  0
    8.8587    9.5966    0.0000 C   0  0
    8.1389   10.0088    0.0000 C   0  0
    7.4192    9.5966    0.0000 C   0  0
    6.6994   10.0088    0.0000 C   0  0
    5.9797    9.5966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010911

> <Synonyms>
LMGL03010911

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010911

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23619

> <Molecular_Formula>
C60H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.84589

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.1888    7.3835    0.0000 C   0  0
   18.4685    6.9688    0.0000 C   0  0  1  0  0  0
   17.7485    7.3835    0.0000 C   0  0
   17.0281    6.9688    0.0000 O   0  0
   16.3081    7.3835    0.0000 C   0  0
   16.3081    8.2158    0.0000 O   0  0
   18.0523    6.2487    0.0000 O   0  0
   17.3321    5.8325    0.0000 C   0  0
   17.3321    5.0000    0.0000 O   0  0
   16.6121    6.2487    0.0000 C   0  0
   15.5880    6.9688    0.0000 C   0  0
   19.1888    8.2151    0.0000 O   0  0
   19.7768    8.8032    0.0000 C   0  0
   19.7768    9.6348    0.0000 C   0  0
   20.4970    8.3873    0.0000 O   0  0
   15.8865    5.8325    0.0000 C   0  0
   15.1607    6.2487    0.0000 C   0  0
   14.4349    5.8325    0.0000 C   0  0
   13.7092    6.2487    0.0000 C   0  0
   12.9834    5.8325    0.0000 C   0  0
   12.2576    6.2487    0.0000 C   0  0
   11.5319    5.8325    0.0000 C   0  0
   10.8061    5.8325    0.0000 C   0  0
   10.0804    6.2487    0.0000 C   0  0
    9.3546    5.8325    0.0000 C   0  0
    8.6288    5.8325    0.0000 C   0  0
    7.9031    6.2487    0.0000 C   0  0
    7.1773    5.8325    0.0000 C   0  0
    6.4515    5.8325    0.0000 C   0  0
    5.7258    6.2487    0.0000 C   0  0
    5.0000    5.8325    0.0000 C   0  0
   14.8623    7.3835    0.0000 C   0  0
   14.1366    6.9688    0.0000 C   0  0
   13.4108    7.3835    0.0000 C   0  0
   12.6850    6.9688    0.0000 C   0  0
   11.9593    7.3835    0.0000 C   0  0
   11.2335    6.9688    0.0000 C   0  0
   10.5077    7.3835    0.0000 C   0  0
    9.7820    7.3835    0.0000 C   0  0
    9.0562    6.9688    0.0000 C   0  0
    8.3305    7.3835    0.0000 C   0  0
    7.6047    6.9688    0.0000 C   0  0
    6.8789    7.3835    0.0000 C   0  0
    6.1532    6.9688    0.0000 C   0  0
    5.4274    7.3835    0.0000 C   0  0
   19.0516   10.0506    0.0000 C   0  0
   18.3258    9.6349    0.0000 C   0  0
   17.6001   10.0506    0.0000 C   0  0
   16.8743    9.6349    0.0000 C   0  0
   16.1485   10.0506    0.0000 C   0  0
   15.4228    9.6349    0.0000 C   0  0
   14.6970   10.0506    0.0000 C   0  0
   13.9713    9.6349    0.0000 C   0  0
   13.2455   10.0506    0.0000 C   0  0
   12.5197    9.6349    0.0000 C   0  0
   11.7940   10.0506    0.0000 C   0  0
   11.0682   10.0506    0.0000 C   0  0
   10.3424    9.6349    0.0000 C   0  0
    9.6167   10.0506    0.0000 C   0  0
    8.8909   10.0506    0.0000 C   0  0
    8.1651    9.6349    0.0000 C   0  0
    7.4394   10.0506    0.0000 C   0  0
    6.7136    9.6349    0.0000 C   0  0
    5.9878   10.0506    0.0000 C   0  0
    5.2621    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010912

> <Synonyms>
LMGL03010912

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010912

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23620

> <Molecular_Formula>
C59H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4257    7.3734    0.0000 C   0  0
   18.7085    6.9605    0.0000 C   0  0  1  0  0  0
   17.9915    7.3734    0.0000 C   0  0
   17.2742    6.9605    0.0000 O   0  0
   16.5573    7.3734    0.0000 C   0  0
   16.5573    8.2022    0.0000 O   0  0
   18.2940    6.2434    0.0000 O   0  0
   17.5770    5.8290    0.0000 C   0  0
   17.5770    5.0000    0.0000 O   0  0
   16.8600    6.2434    0.0000 C   0  0
   15.8402    6.9605    0.0000 C   0  0
   19.4257    8.2015    0.0000 O   0  0
   20.0112    8.7871    0.0000 C   0  0
   20.0112    9.6152    0.0000 C   0  0
   20.7284    8.3729    0.0000 O   0  0
   16.1374    5.8290    0.0000 C   0  0
   15.4147    6.2434    0.0000 C   0  0
   14.6920    5.8290    0.0000 C   0  0
   13.9693    6.2434    0.0000 C   0  0
   13.2467    5.8290    0.0000 C   0  0
   12.5240    6.2434    0.0000 C   0  0
   11.8013    5.8290    0.0000 C   0  0
   11.0786    5.8290    0.0000 C   0  0
   10.3559    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    5.8290    0.0000 C   0  0
    8.1879    6.2434    0.0000 C   0  0
    7.4652    5.8290    0.0000 C   0  0
    6.7425    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
    5.2971    6.2434    0.0000 C   0  0
   15.1176    7.3734    0.0000 C   0  0
   14.3949    6.9605    0.0000 C   0  0
   13.6722    7.3734    0.0000 C   0  0
   12.9496    6.9605    0.0000 C   0  0
   12.2269    7.3734    0.0000 C   0  0
   11.5042    6.9605    0.0000 C   0  0
   10.7815    7.3734    0.0000 C   0  0
   10.0588    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6134    6.9605    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1681    6.9605    0.0000 C   0  0
    6.4454    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2891   10.0292    0.0000 C   0  0
   18.5664    9.6153    0.0000 C   0  0
   17.8438   10.0292    0.0000 C   0  0
   17.1211    9.6153    0.0000 C   0  0
   16.3984   10.0292    0.0000 C   0  0
   15.6757    9.6153    0.0000 C   0  0
   14.9530   10.0292    0.0000 C   0  0
   14.2303    9.6153    0.0000 C   0  0
   13.5076   10.0292    0.0000 C   0  0
   12.7849    9.6153    0.0000 C   0  0
   12.0623   10.0292    0.0000 C   0  0
   11.3396   10.0292    0.0000 C   0  0
   10.6169    9.6153    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715   10.0292    0.0000 C   0  0
    8.4488    9.6153    0.0000 C   0  0
    7.7261   10.0292    0.0000 C   0  0
    7.0034    9.6153    0.0000 C   0  0
    6.2808   10.0292    0.0000 C   0  0
    5.5581    9.6153    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010913

> <Synonyms>
LMGL03010913

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010913

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23621

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4255    7.3734    0.0000 C   0  0
   18.7083    6.9605    0.0000 C   0  0  1  0  0  0
   17.9913    7.3734    0.0000 C   0  0
   17.2741    6.9605    0.0000 O   0  0
   16.5571    7.3734    0.0000 C   0  0
   16.5571    8.2022    0.0000 O   0  0
   18.2938    6.2434    0.0000 O   0  0
   17.5768    5.8290    0.0000 C   0  0
   17.5768    5.0000    0.0000 O   0  0
   16.8598    6.2434    0.0000 C   0  0
   15.8401    6.9605    0.0000 C   0  0
   19.4255    8.2015    0.0000 O   0  0
   20.0110    8.7870    0.0000 C   0  0
   20.0110    9.6151    0.0000 C   0  0
   20.7282    8.3729    0.0000 O   0  0
   16.1373    5.8290    0.0000 C   0  0
   15.4146    6.2434    0.0000 C   0  0
   14.6919    5.8290    0.0000 C   0  0
   13.9692    6.2434    0.0000 C   0  0
   13.2465    5.8290    0.0000 C   0  0
   12.5239    6.2434    0.0000 C   0  0
   11.8012    5.8290    0.0000 C   0  0
   11.0785    5.8290    0.0000 C   0  0
   10.3558    6.2434    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4651    6.2434    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
    5.2971    5.8290    0.0000 C   0  0
   15.1175    7.3734    0.0000 C   0  0
   14.3948    6.9605    0.0000 C   0  0
   13.6721    7.3734    0.0000 C   0  0
   12.9494    6.9605    0.0000 C   0  0
   12.2268    7.3734    0.0000 C   0  0
   11.5041    6.9605    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0587    7.3734    0.0000 C   0  0
    9.3361    6.9605    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9605    0.0000 C   0  0
    7.1680    7.3734    0.0000 C   0  0
    6.4454    6.9605    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9605    0.0000 C   0  0
   19.2889   10.0291    0.0000 C   0  0
   18.5663    9.6152    0.0000 C   0  0
   17.8436   10.0291    0.0000 C   0  0
   17.1209    9.6152    0.0000 C   0  0
   16.3982   10.0291    0.0000 C   0  0
   15.6755    9.6152    0.0000 C   0  0
   14.9529   10.0291    0.0000 C   0  0
   14.2302    9.6152    0.0000 C   0  0
   13.5075   10.0291    0.0000 C   0  0
   12.7848    9.6152    0.0000 C   0  0
   12.0622   10.0291    0.0000 C   0  0
   11.3395   10.0291    0.0000 C   0  0
   10.6168    9.6152    0.0000 C   0  0
    9.8941   10.0291    0.0000 C   0  0
    9.1715   10.0291    0.0000 C   0  0
    8.4488    9.6152    0.0000 C   0  0
    7.7261   10.0291    0.0000 C   0  0
    7.0034    9.6152    0.0000 C   0  0
    6.2807   10.0291    0.0000 C   0  0
    5.5581    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010914

> <Synonyms>
LMGL03010914

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010914

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23622

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4253    7.3734    0.0000 C   0  0
   18.7081    6.9604    0.0000 C   0  0  1  0  0  0
   17.9911    7.3734    0.0000 C   0  0
   17.2739    6.9604    0.0000 O   0  0
   16.5570    7.3734    0.0000 C   0  0
   16.5570    8.2021    0.0000 O   0  0
   18.2937    6.2434    0.0000 O   0  0
   17.5766    5.8290    0.0000 C   0  0
   17.5766    5.0000    0.0000 O   0  0
   16.8597    6.2434    0.0000 C   0  0
   15.8399    6.9604    0.0000 C   0  0
   19.4253    8.2014    0.0000 O   0  0
   20.0108    8.7870    0.0000 C   0  0
   20.0108    9.6150    0.0000 C   0  0
   20.7279    8.3728    0.0000 O   0  0
   16.1371    5.8290    0.0000 C   0  0
   15.4144    6.2434    0.0000 C   0  0
   14.6918    5.8290    0.0000 C   0  0
   13.9691    6.2434    0.0000 C   0  0
   13.2464    5.8290    0.0000 C   0  0
   12.5238    6.2434    0.0000 C   0  0
   11.8011    5.8290    0.0000 C   0  0
   11.0784    6.2434    0.0000 C   0  0
   10.3558    5.8290    0.0000 C   0  0
    9.6331    6.2434    0.0000 C   0  0
    8.9104    5.8290    0.0000 C   0  0
    8.1878    6.2434    0.0000 C   0  0
    7.4651    5.8290    0.0000 C   0  0
    6.7424    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
    5.2971    6.2434    0.0000 C   0  0
   15.1173    7.3734    0.0000 C   0  0
   14.3947    6.9604    0.0000 C   0  0
   13.6720    7.3734    0.0000 C   0  0
   12.9493    6.9604    0.0000 C   0  0
   12.2267    7.3734    0.0000 C   0  0
   11.5040    6.9604    0.0000 C   0  0
   10.7813    7.3734    0.0000 C   0  0
   10.0587    7.3734    0.0000 C   0  0
    9.3360    6.9604    0.0000 C   0  0
    8.6133    7.3734    0.0000 C   0  0
    7.8907    7.3734    0.0000 C   0  0
    7.1680    6.9604    0.0000 C   0  0
    6.4453    7.3734    0.0000 C   0  0
    5.7227    6.9604    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   19.2887   10.0291    0.0000 C   0  0
   18.5661    9.6151    0.0000 C   0  0
   17.8434   10.0291    0.0000 C   0  0
   17.1207    9.6151    0.0000 C   0  0
   16.3981   10.0291    0.0000 C   0  0
   15.6754    9.6151    0.0000 C   0  0
   14.9527   10.0291    0.0000 C   0  0
   14.2301    9.6151    0.0000 C   0  0
   13.5074   10.0291    0.0000 C   0  0
   12.7847    9.6151    0.0000 C   0  0
   12.0621   10.0291    0.0000 C   0  0
   11.3394   10.0291    0.0000 C   0  0
   10.6167    9.6151    0.0000 C   0  0
    9.8941   10.0291    0.0000 C   0  0
    9.1714   10.0291    0.0000 C   0  0
    8.4487    9.6151    0.0000 C   0  0
    7.7261   10.0291    0.0000 C   0  0
    7.0034    9.6151    0.0000 C   0  0
    6.2807   10.0291    0.0000 C   0  0
    5.5581    9.6151    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010915

> <Synonyms>
LMGL03010915

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010915

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23623

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2183    7.3885    0.0000 C   0  0
   18.4964    6.9729    0.0000 C   0  0  1  0  0  0
   17.7749    7.3885    0.0000 C   0  0
   17.0531    6.9729    0.0000 O   0  0
   16.3316    7.3885    0.0000 C   0  0
   16.3316    8.2225    0.0000 O   0  0
   18.0794    6.2513    0.0000 O   0  0
   17.3578    5.8342    0.0000 C   0  0
   17.3578    5.0000    0.0000 O   0  0
   16.6362    6.2513    0.0000 C   0  0
   15.6100    6.9729    0.0000 C   0  0
   19.2183    8.2218    0.0000 O   0  0
   19.8075    8.8111    0.0000 C   0  0
   19.8075    9.6444    0.0000 C   0  0
   20.5292    8.3943    0.0000 O   0  0
   15.9091    5.8342    0.0000 C   0  0
   15.1818    6.2513    0.0000 C   0  0
   14.4545    5.8342    0.0000 C   0  0
   13.7273    6.2513    0.0000 C   0  0
   13.0000    5.8342    0.0000 C   0  0
   12.2727    6.2513    0.0000 C   0  0
   11.5454    5.8342    0.0000 C   0  0
   10.8182    5.8342    0.0000 C   0  0
   10.0909    6.2513    0.0000 C   0  0
    9.3636    5.8342    0.0000 C   0  0
    8.6364    5.8342    0.0000 C   0  0
    7.9091    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   14.8828    7.3885    0.0000 C   0  0
   14.1555    6.9729    0.0000 C   0  0
   13.4283    7.3885    0.0000 C   0  0
   12.7010    6.9729    0.0000 C   0  0
   11.9737    7.3885    0.0000 C   0  0
   11.2465    6.9729    0.0000 C   0  0
   10.5192    7.3885    0.0000 C   0  0
    9.7919    6.9729    0.0000 C   0  0
    9.0646    7.3885    0.0000 C   0  0
    8.3374    6.9729    0.0000 C   0  0
    7.6101    7.3885    0.0000 C   0  0
    6.8828    6.9729    0.0000 C   0  0
    6.1556    7.3885    0.0000 C   0  0
    5.4283    6.9729    0.0000 C   0  0
   19.0808   10.0611    0.0000 C   0  0
   18.3535    9.6445    0.0000 C   0  0
   17.6262   10.0611    0.0000 C   0  0
   16.8990    9.6445    0.0000 C   0  0
   16.1717   10.0611    0.0000 C   0  0
   15.4444   10.0611    0.0000 C   0  0
   14.7172    9.6445    0.0000 C   0  0
   13.9899   10.0611    0.0000 C   0  0
   13.2626   10.0611    0.0000 C   0  0
   12.5353    9.6445    0.0000 C   0  0
   11.8081   10.0611    0.0000 C   0  0
   11.0808   10.0611    0.0000 C   0  0
   10.3535    9.6445    0.0000 C   0  0
    9.6263   10.0611    0.0000 C   0  0
    8.8990   10.0611    0.0000 C   0  0
    8.1717    9.6445    0.0000 C   0  0
    7.4444   10.0611    0.0000 C   0  0
    6.7172    9.6445    0.0000 C   0  0
    5.9899   10.0611    0.0000 C   0  0
    5.2626    9.6445    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010916

> <Synonyms>
LMGL03010916

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010916

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23624

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2181    7.3884    0.0000 C   0  0
   18.4963    6.9729    0.0000 C   0  0  1  0  0  0
   17.7747    7.3884    0.0000 C   0  0
   17.0529    6.9729    0.0000 O   0  0
   16.3314    7.3884    0.0000 C   0  0
   16.3314    8.2225    0.0000 O   0  0
   18.0792    6.2513    0.0000 O   0  0
   17.3576    5.8342    0.0000 C   0  0
   17.3576    5.0000    0.0000 O   0  0
   16.6361    6.2513    0.0000 C   0  0
   15.6098    6.9729    0.0000 C   0  0
   19.2181    8.2218    0.0000 O   0  0
   19.8072    8.8111    0.0000 C   0  0
   19.8072    9.6444    0.0000 C   0  0
   20.5289    8.3943    0.0000 O   0  0
   15.9089    5.8342    0.0000 C   0  0
   15.1817    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7271    6.2513    0.0000 C   0  0
   12.9999    5.8342    0.0000 C   0  0
   12.2726    6.2513    0.0000 C   0  0
   11.5454    5.8342    0.0000 C   0  0
   10.8181    5.8342    0.0000 C   0  0
   10.0908    6.2513    0.0000 C   0  0
    9.3636    5.8342    0.0000 C   0  0
    8.6363    5.8342    0.0000 C   0  0
    7.9090    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    6.2513    0.0000 C   0  0
    5.7273    5.8342    0.0000 C   0  0
    5.0000    6.2513    0.0000 C   0  0
   14.8827    7.3884    0.0000 C   0  0
   14.1554    6.9729    0.0000 C   0  0
   13.4282    7.3884    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9736    7.3884    0.0000 C   0  0
   11.2464    6.9729    0.0000 C   0  0
   10.5191    7.3884    0.0000 C   0  0
    9.7918    7.3884    0.0000 C   0  0
    9.0646    6.9729    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6101    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
    6.1555    6.9729    0.0000 C   0  0
    5.4283    7.3884    0.0000 C   0  0
   19.0806   10.0610    0.0000 C   0  0
   18.3533    9.6445    0.0000 C   0  0
   17.6261   10.0610    0.0000 C   0  0
   16.8988    9.6445    0.0000 C   0  0
   16.1715   10.0610    0.0000 C   0  0
   15.4443   10.0610    0.0000 C   0  0
   14.7170    9.6445    0.0000 C   0  0
   13.9898   10.0610    0.0000 C   0  0
   13.2625   10.0610    0.0000 C   0  0
   12.5352    9.6445    0.0000 C   0  0
   11.8080   10.0610    0.0000 C   0  0
   11.0807   10.0610    0.0000 C   0  0
   10.3535    9.6445    0.0000 C   0  0
    9.6262   10.0610    0.0000 C   0  0
    8.8989   10.0610    0.0000 C   0  0
    8.1717    9.6445    0.0000 C   0  0
    7.4444   10.0610    0.0000 C   0  0
    6.7171    9.6445    0.0000 C   0  0
    5.9899   10.0610    0.0000 C   0  0
    5.2626    9.6445    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010917

> <Synonyms>
LMGL03010917

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010917

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23625

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4549    7.3782    0.0000 C   0  0
   18.7362    6.9645    0.0000 C   0  0  1  0  0  0
   18.0178    7.3782    0.0000 C   0  0
   17.2991    6.9645    0.0000 O   0  0
   16.5806    7.3782    0.0000 C   0  0
   16.5806    8.2087    0.0000 O   0  0
   18.3209    6.2459    0.0000 O   0  0
   17.6024    5.8307    0.0000 C   0  0
   17.6024    5.0000    0.0000 O   0  0
   16.8840    6.2459    0.0000 C   0  0
   15.8621    6.9645    0.0000 C   0  0
   19.4549    8.2080    0.0000 O   0  0
   20.0416    8.7947    0.0000 C   0  0
   20.0416    9.6245    0.0000 C   0  0
   20.7602    8.3798    0.0000 O   0  0
   16.1599    5.8307    0.0000 C   0  0
   15.4358    6.2459    0.0000 C   0  0
   14.7116    5.8307    0.0000 C   0  0
   13.9875    6.2459    0.0000 C   0  0
   13.2633    5.8307    0.0000 C   0  0
   12.5392    6.2459    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0909    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1943    5.8307    0.0000 C   0  0
    7.4702    6.2459    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0219    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.1381    7.3782    0.0000 C   0  0
   14.4139    6.9645    0.0000 C   0  0
   13.6898    7.3782    0.0000 C   0  0
   12.9656    6.9645    0.0000 C   0  0
   12.2415    7.3782    0.0000 C   0  0
   11.5173    6.9645    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0690    6.9645    0.0000 C   0  0
    9.3449    7.3782    0.0000 C   0  0
    8.6207    6.9645    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1724    6.9645    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9645    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3180   10.0394    0.0000 C   0  0
   18.5939    9.6246    0.0000 C   0  0
   17.8697   10.0394    0.0000 C   0  0
   17.1456    9.6246    0.0000 C   0  0
   16.4214   10.0394    0.0000 C   0  0
   15.6973   10.0394    0.0000 C   0  0
   14.9731    9.6246    0.0000 C   0  0
   14.2490   10.0394    0.0000 C   0  0
   13.5248   10.0394    0.0000 C   0  0
   12.8007    9.6246    0.0000 C   0  0
   12.0765   10.0394    0.0000 C   0  0
   11.3524   10.0394    0.0000 C   0  0
   10.6282    9.6246    0.0000 C   0  0
    9.9041   10.0394    0.0000 C   0  0
    9.1799   10.0394    0.0000 C   0  0
    8.4558    9.6246    0.0000 C   0  0
    7.7316   10.0394    0.0000 C   0  0
    7.0075    9.6246    0.0000 C   0  0
    6.2834   10.0394    0.0000 C   0  0
    5.5592    9.6246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010918

> <Synonyms>
LMGL03010918

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010918

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23626

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4547    7.3782    0.0000 C   0  0
   18.7360    6.9644    0.0000 C   0  0  1  0  0  0
   18.0176    7.3782    0.0000 C   0  0
   17.2989    6.9644    0.0000 O   0  0
   16.5805    7.3782    0.0000 C   0  0
   16.5805    8.2086    0.0000 O   0  0
   18.3207    6.2459    0.0000 O   0  0
   17.6022    5.8306    0.0000 C   0  0
   17.6022    5.0000    0.0000 O   0  0
   16.8838    6.2459    0.0000 C   0  0
   15.8620    6.9644    0.0000 C   0  0
   19.4547    8.2079    0.0000 O   0  0
   20.0414    8.7947    0.0000 C   0  0
   20.0414    9.6244    0.0000 C   0  0
   20.7600    8.3797    0.0000 O   0  0
   16.1598    5.8306    0.0000 C   0  0
   15.4356    6.2459    0.0000 C   0  0
   14.7115    5.8306    0.0000 C   0  0
   13.9874    6.2459    0.0000 C   0  0
   13.2632    5.8306    0.0000 C   0  0
   12.5391    6.2459    0.0000 C   0  0
   11.8149    5.8306    0.0000 C   0  0
   11.0908    6.2459    0.0000 C   0  0
   10.3667    5.8306    0.0000 C   0  0
    9.6425    6.2459    0.0000 C   0  0
    8.9184    5.8306    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4701    5.8306    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0218    5.8306    0.0000 C   0  0
    5.2977    6.2459    0.0000 C   0  0
   15.1379    7.3782    0.0000 C   0  0
   14.4138    6.9644    0.0000 C   0  0
   13.6897    7.3782    0.0000 C   0  0
   12.9655    6.9644    0.0000 C   0  0
   12.2414    7.3782    0.0000 C   0  0
   11.5172    6.9644    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3448    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    6.9644    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9644    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9644    0.0000 C   0  0
   19.3178   10.0393    0.0000 C   0  0
   18.5937    9.6245    0.0000 C   0  0
   17.8696   10.0393    0.0000 C   0  0
   17.1454    9.6245    0.0000 C   0  0
   16.4213   10.0393    0.0000 C   0  0
   15.6971   10.0393    0.0000 C   0  0
   14.9730    9.6245    0.0000 C   0  0
   14.2489   10.0393    0.0000 C   0  0
   13.5247   10.0393    0.0000 C   0  0
   12.8006    9.6245    0.0000 C   0  0
   12.0764   10.0393    0.0000 C   0  0
   11.3523   10.0393    0.0000 C   0  0
   10.6282    9.6245    0.0000 C   0  0
    9.9040   10.0393    0.0000 C   0  0
    9.1799   10.0393    0.0000 C   0  0
    8.4558    9.6245    0.0000 C   0  0
    7.7316   10.0393    0.0000 C   0  0
    7.0075    9.6245    0.0000 C   0  0
    6.2833   10.0393    0.0000 C   0  0
    5.5592    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010919

> <Synonyms>
LMGL03010919

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010919

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23627

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5472    7.3934    0.0000 C   0  0
   18.8239    6.9770    0.0000 C   0  0  1  0  0  0
   18.1009    7.3934    0.0000 C   0  0
   17.3776    6.9770    0.0000 O   0  0
   16.6546    7.3934    0.0000 C   0  0
   16.6546    8.2292    0.0000 O   0  0
   18.4059    6.2539    0.0000 O   0  0
   17.6828    5.8360    0.0000 C   0  0
   17.6828    5.0000    0.0000 O   0  0
   16.9598    6.2539    0.0000 C   0  0
   15.9315    6.9770    0.0000 C   0  0
   19.5472    8.2285    0.0000 O   0  0
   20.1376    8.8190    0.0000 C   0  0
   20.1376    9.6540    0.0000 C   0  0
   20.8608    8.4013    0.0000 O   0  0
   16.2312    5.8360    0.0000 C   0  0
   15.5024    6.2539    0.0000 C   0  0
   14.7736    5.8360    0.0000 C   0  0
   14.0449    6.2539    0.0000 C   0  0
   13.3161    5.8360    0.0000 C   0  0
   12.5873    6.2539    0.0000 C   0  0
   11.8585    5.8360    0.0000 C   0  0
   11.1298    5.8360    0.0000 C   0  0
   10.4010    6.2539    0.0000 C   0  0
    9.6722    5.8360    0.0000 C   0  0
    8.9435    5.8360    0.0000 C   0  0
    8.2147    6.2539    0.0000 C   0  0
    7.4859    5.8360    0.0000 C   0  0
    6.7571    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.2028    7.3934    0.0000 C   0  0
   14.4740    6.9770    0.0000 C   0  0
   13.7453    7.3934    0.0000 C   0  0
   13.0165    6.9770    0.0000 C   0  0
   12.2877    7.3934    0.0000 C   0  0
   11.5589    6.9770    0.0000 C   0  0
   10.8302    7.3934    0.0000 C   0  0
   10.1014    7.3934    0.0000 C   0  0
    9.3726    6.9770    0.0000 C   0  0
    8.6439    7.3934    0.0000 C   0  0
    7.9151    7.3934    0.0000 C   0  0
    7.1863    6.9770    0.0000 C   0  0
    6.4575    7.3934    0.0000 C   0  0
    5.7288    6.9770    0.0000 C   0  0
    5.0000    7.3934    0.0000 C   0  0
   19.4094   10.0715    0.0000 C   0  0
   18.6807    9.6541    0.0000 C   0  0
   17.9519   10.0715    0.0000 C   0  0
   17.2231    9.6541    0.0000 C   0  0
   16.4943   10.0715    0.0000 C   0  0
   15.7656   10.0715    0.0000 C   0  0
   15.0368    9.6541    0.0000 C   0  0
   14.3080   10.0715    0.0000 C   0  0
   13.5793   10.0715    0.0000 C   0  0
   12.8505    9.6541    0.0000 C   0  0
   12.1217   10.0715    0.0000 C   0  0
   11.3929   10.0715    0.0000 C   0  0
   10.6642    9.6541    0.0000 C   0  0
    9.9354   10.0715    0.0000 C   0  0
    9.2066   10.0715    0.0000 C   0  0
    8.4779    9.6541    0.0000 C   0  0
    7.7491   10.0715    0.0000 C   0  0
    7.0203    9.6541    0.0000 C   0  0
    6.2915   10.0715    0.0000 C   0  0
    5.5628    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010920

> <Synonyms>
LMGL03010920

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010920

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23628

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2182    7.3885    0.0000 C   0  0
   18.4964    6.9729    0.0000 C   0  0  1  0  0  0
   17.7749    7.3885    0.0000 C   0  0
   17.0531    6.9729    0.0000 O   0  0
   16.3315    7.3885    0.0000 C   0  0
   16.3315    8.2225    0.0000 O   0  0
   18.0793    6.2513    0.0000 O   0  0
   17.3577    5.8342    0.0000 C   0  0
   17.3577    5.0000    0.0000 O   0  0
   16.6362    6.2513    0.0000 C   0  0
   15.6099    6.9729    0.0000 C   0  0
   19.2182    8.2218    0.0000 O   0  0
   19.8074    8.8111    0.0000 C   0  0
   19.8074    9.6444    0.0000 C   0  0
   20.5291    8.3943    0.0000 O   0  0
   15.9090    5.8342    0.0000 C   0  0
   15.1818    6.2513    0.0000 C   0  0
   14.4545    5.8342    0.0000 C   0  0
   13.7272    6.2513    0.0000 C   0  0
   12.9999    5.8342    0.0000 C   0  0
   12.2727    6.2513    0.0000 C   0  0
   11.5454    5.8342    0.0000 C   0  0
   10.8181    5.8342    0.0000 C   0  0
   10.0909    6.2513    0.0000 C   0  0
    9.3636    5.8342    0.0000 C   0  0
    8.6363    5.8342    0.0000 C   0  0
    7.9091    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    6.2513    0.0000 C   0  0
    5.7273    5.8342    0.0000 C   0  0
    5.0000    6.2513    0.0000 C   0  0
   14.8828    7.3885    0.0000 C   0  0
   14.1555    6.9729    0.0000 C   0  0
   13.4282    7.3885    0.0000 C   0  0
   12.7010    6.9729    0.0000 C   0  0
   11.9737    7.3885    0.0000 C   0  0
   11.2464    6.9729    0.0000 C   0  0
   10.5192    7.3885    0.0000 C   0  0
    9.7919    6.9729    0.0000 C   0  0
    9.0646    7.3885    0.0000 C   0  0
    8.3374    6.9729    0.0000 C   0  0
    7.6101    7.3885    0.0000 C   0  0
    6.8828    6.9729    0.0000 C   0  0
    6.1555    7.3885    0.0000 C   0  0
    5.4283    6.9729    0.0000 C   0  0
   19.0807   10.0611    0.0000 C   0  0
   18.3535    9.6445    0.0000 C   0  0
   17.6262   10.0611    0.0000 C   0  0
   16.8989    9.6445    0.0000 C   0  0
   16.1716   10.0611    0.0000 C   0  0
   15.4444   10.0611    0.0000 C   0  0
   14.7171    9.6445    0.0000 C   0  0
   13.9898   10.0611    0.0000 C   0  0
   13.2626   10.0611    0.0000 C   0  0
   12.5353    9.6445    0.0000 C   0  0
   11.8080   10.0611    0.0000 C   0  0
   11.0808   10.0611    0.0000 C   0  0
   10.3535    9.6445    0.0000 C   0  0
    9.6262   10.0611    0.0000 C   0  0
    8.8990   10.0611    0.0000 C   0  0
    8.1717    9.6445    0.0000 C   0  0
    7.4444   10.0611    0.0000 C   0  0
    6.7172   10.0611    0.0000 C   0  0
    5.9899    9.6445    0.0000 C   0  0
    5.2626   10.0611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010921

> <Synonyms>
LMGL03010921

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010921

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23629

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2180    7.3884    0.0000 C   0  0
   18.4962    6.9729    0.0000 C   0  0  1  0  0  0
   17.7747    7.3884    0.0000 C   0  0
   17.0529    6.9729    0.0000 O   0  0
   16.3314    7.3884    0.0000 C   0  0
   16.3314    8.2225    0.0000 O   0  0
   18.0791    6.2513    0.0000 O   0  0
   17.3575    5.8342    0.0000 C   0  0
   17.3575    5.0000    0.0000 O   0  0
   16.6360    6.2513    0.0000 C   0  0
   15.6098    6.9729    0.0000 C   0  0
   19.2180    8.2218    0.0000 O   0  0
   19.8072    8.8110    0.0000 C   0  0
   19.8072    9.6444    0.0000 C   0  0
   20.5289    8.3943    0.0000 O   0  0
   15.9089    5.8342    0.0000 C   0  0
   15.1816    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7271    6.2513    0.0000 C   0  0
   12.9998    5.8342    0.0000 C   0  0
   12.2726    6.2513    0.0000 C   0  0
   11.5453    5.8342    0.0000 C   0  0
   10.8181    5.8342    0.0000 C   0  0
   10.0908    6.2513    0.0000 C   0  0
    9.3635    5.8342    0.0000 C   0  0
    8.6363    6.2513    0.0000 C   0  0
    7.9090    5.8342    0.0000 C   0  0
    7.1818    6.2513    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   14.8826    7.3884    0.0000 C   0  0
   14.1554    6.9729    0.0000 C   0  0
   13.4281    7.3884    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9736    7.3884    0.0000 C   0  0
   11.2463    6.9729    0.0000 C   0  0
   10.5191    7.3884    0.0000 C   0  0
    9.7918    7.3884    0.0000 C   0  0
    9.0646    6.9729    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6100    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
    6.1555    6.9729    0.0000 C   0  0
    5.4283    7.3884    0.0000 C   0  0
   19.0805   10.0610    0.0000 C   0  0
   18.3533    9.6445    0.0000 C   0  0
   17.6260   10.0610    0.0000 C   0  0
   16.8987    9.6445    0.0000 C   0  0
   16.1715   10.0610    0.0000 C   0  0
   15.4442   10.0610    0.0000 C   0  0
   14.7170    9.6445    0.0000 C   0  0
   13.9897   10.0610    0.0000 C   0  0
   13.2625   10.0610    0.0000 C   0  0
   12.5352    9.6445    0.0000 C   0  0
   11.8079   10.0610    0.0000 C   0  0
   11.0807   10.0610    0.0000 C   0  0
   10.3534    9.6445    0.0000 C   0  0
    9.6262   10.0610    0.0000 C   0  0
    8.8989   10.0610    0.0000 C   0  0
    8.1717    9.6445    0.0000 C   0  0
    7.4444   10.0610    0.0000 C   0  0
    6.7171   10.0610    0.0000 C   0  0
    5.9899    9.6445    0.0000 C   0  0
    5.2626   10.0610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010922

> <Synonyms>
LMGL03010922

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010922

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23630

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4548    7.3782    0.0000 C   0  0
   18.7361    6.9644    0.0000 C   0  0  1  0  0  0
   18.0177    7.3782    0.0000 C   0  0
   17.2990    6.9644    0.0000 O   0  0
   16.5806    7.3782    0.0000 C   0  0
   16.5806    8.2087    0.0000 O   0  0
   18.3209    6.2459    0.0000 O   0  0
   17.6023    5.8307    0.0000 C   0  0
   17.6023    5.0000    0.0000 O   0  0
   16.8839    6.2459    0.0000 C   0  0
   15.8621    6.9644    0.0000 C   0  0
   19.4548    8.2080    0.0000 O   0  0
   20.0415    8.7947    0.0000 C   0  0
   20.0415    9.6245    0.0000 C   0  0
   20.7601    8.3797    0.0000 O   0  0
   16.1599    5.8307    0.0000 C   0  0
   15.4357    6.2459    0.0000 C   0  0
   14.7116    5.8307    0.0000 C   0  0
   13.9874    6.2459    0.0000 C   0  0
   13.2633    5.8307    0.0000 C   0  0
   12.5392    6.2459    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0909    6.2459    0.0000 C   0  0
   10.3667    5.8307    0.0000 C   0  0
    9.6426    6.2459    0.0000 C   0  0
    8.9184    5.8307    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4701    5.8307    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0219    5.8307    0.0000 C   0  0
    5.2977    6.2459    0.0000 C   0  0
   15.1380    7.3782    0.0000 C   0  0
   14.4139    6.9644    0.0000 C   0  0
   13.6897    7.3782    0.0000 C   0  0
   12.9656    6.9644    0.0000 C   0  0
   12.2415    7.3782    0.0000 C   0  0
   11.5173    6.9644    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0690    6.9644    0.0000 C   0  0
    9.3449    7.3782    0.0000 C   0  0
    8.6207    6.9644    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1724    6.9644    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3180   10.0393    0.0000 C   0  0
   18.5938    9.6246    0.0000 C   0  0
   17.8697   10.0393    0.0000 C   0  0
   17.1455    9.6246    0.0000 C   0  0
   16.4214   10.0393    0.0000 C   0  0
   15.6972   10.0393    0.0000 C   0  0
   14.9731    9.6246    0.0000 C   0  0
   14.2489   10.0393    0.0000 C   0  0
   13.5248   10.0393    0.0000 C   0  0
   12.8007    9.6246    0.0000 C   0  0
   12.0765   10.0393    0.0000 C   0  0
   11.3524   10.0393    0.0000 C   0  0
   10.6282    9.6246    0.0000 C   0  0
    9.9041   10.0393    0.0000 C   0  0
    9.1799   10.0393    0.0000 C   0  0
    8.4558    9.6246    0.0000 C   0  0
    7.7316   10.0393    0.0000 C   0  0
    7.0075   10.0393    0.0000 C   0  0
    6.2833    9.6246    0.0000 C   0  0
    5.5592   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010923

> <Synonyms>
LMGL03010923

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010923

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23631

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5473    7.3934    0.0000 C   0  0
   18.8240    6.9770    0.0000 C   0  0  1  0  0  0
   18.1010    7.3934    0.0000 C   0  0
   17.3777    6.9770    0.0000 O   0  0
   16.6547    7.3934    0.0000 C   0  0
   16.6547    8.2292    0.0000 O   0  0
   18.4061    6.2539    0.0000 O   0  0
   17.6830    5.8360    0.0000 C   0  0
   17.6830    5.0000    0.0000 O   0  0
   16.9600    6.2539    0.0000 C   0  0
   15.9316    6.9770    0.0000 C   0  0
   19.5473    8.2285    0.0000 O   0  0
   20.1377    8.8190    0.0000 C   0  0
   20.1377    9.6541    0.0000 C   0  0
   20.8609    8.4014    0.0000 O   0  0
   16.2313    5.8360    0.0000 C   0  0
   15.5025    6.2539    0.0000 C   0  0
   14.7737    5.8360    0.0000 C   0  0
   14.0449    6.2539    0.0000 C   0  0
   13.3162    5.8360    0.0000 C   0  0
   12.5874    6.2539    0.0000 C   0  0
   11.8586    5.8360    0.0000 C   0  0
   11.1298    5.8360    0.0000 C   0  0
   10.4011    6.2539    0.0000 C   0  0
    9.6723    5.8360    0.0000 C   0  0
    8.9435    5.8360    0.0000 C   0  0
    8.2147    6.2539    0.0000 C   0  0
    7.4859    5.8360    0.0000 C   0  0
    6.7572    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.2029    7.3934    0.0000 C   0  0
   14.4741    6.9770    0.0000 C   0  0
   13.7453    7.3934    0.0000 C   0  0
   13.0166    6.9770    0.0000 C   0  0
   12.2878    7.3934    0.0000 C   0  0
   11.5590    6.9770    0.0000 C   0  0
   10.8302    7.3934    0.0000 C   0  0
   10.1014    7.3934    0.0000 C   0  0
    9.3727    6.9770    0.0000 C   0  0
    8.6439    7.3934    0.0000 C   0  0
    7.9151    6.9770    0.0000 C   0  0
    7.1863    7.3934    0.0000 C   0  0
    6.4576    6.9770    0.0000 C   0  0
    5.7288    7.3934    0.0000 C   0  0
    5.0000    6.9770    0.0000 C   0  0
   19.4096   10.0716    0.0000 C   0  0
   18.6808    9.6542    0.0000 C   0  0
   17.9520   10.0716    0.0000 C   0  0
   17.2232    9.6542    0.0000 C   0  0
   16.4944   10.0716    0.0000 C   0  0
   15.7657   10.0716    0.0000 C   0  0
   15.0369    9.6542    0.0000 C   0  0
   14.3081   10.0716    0.0000 C   0  0
   13.5793   10.0716    0.0000 C   0  0
   12.8506    9.6542    0.0000 C   0  0
   12.1218   10.0716    0.0000 C   0  0
   11.3930   10.0716    0.0000 C   0  0
   10.6642    9.6542    0.0000 C   0  0
    9.9354   10.0716    0.0000 C   0  0
    9.2067   10.0716    0.0000 C   0  0
    8.4779    9.6542    0.0000 C   0  0
    7.7491   10.0716    0.0000 C   0  0
    7.0203   10.0716    0.0000 C   0  0
    6.2916    9.6542    0.0000 C   0  0
    5.5628   10.0716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010924

> <Synonyms>
LMGL03010924

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010924

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23632

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2181    7.3885    0.0000 C   0  0
   18.4963    6.9729    0.0000 C   0  0  1  0  0  0
   17.7748    7.3885    0.0000 C   0  0
   17.0530    6.9729    0.0000 O   0  0
   16.3315    7.3885    0.0000 C   0  0
   16.3315    8.2225    0.0000 O   0  0
   18.0793    6.2513    0.0000 O   0  0
   17.3576    5.8342    0.0000 C   0  0
   17.3576    5.0000    0.0000 O   0  0
   16.6361    6.2513    0.0000 C   0  0
   15.6099    6.9729    0.0000 C   0  0
   19.2181    8.2218    0.0000 O   0  0
   19.8073    8.8111    0.0000 C   0  0
   19.8073    9.6444    0.0000 C   0  0
   20.5290    8.3943    0.0000 O   0  0
   15.9090    5.8342    0.0000 C   0  0
   15.1817    6.2513    0.0000 C   0  0
   14.4544    5.8342    0.0000 C   0  0
   13.7272    6.2513    0.0000 C   0  0
   12.9999    5.8342    0.0000 C   0  0
   12.2726    6.2513    0.0000 C   0  0
   11.5454    5.8342    0.0000 C   0  0
   10.8181    5.8342    0.0000 C   0  0
   10.0909    6.2513    0.0000 C   0  0
    9.3636    5.8342    0.0000 C   0  0
    8.6363    6.2513    0.0000 C   0  0
    7.9091    5.8342    0.0000 C   0  0
    7.1818    6.2513    0.0000 C   0  0
    6.4545    5.8342    0.0000 C   0  0
    5.7273    6.2513    0.0000 C   0  0
    5.0000    5.8342    0.0000 C   0  0
   14.8827    7.3885    0.0000 C   0  0
   14.1555    6.9729    0.0000 C   0  0
   13.4282    7.3885    0.0000 C   0  0
   12.7009    6.9729    0.0000 C   0  0
   11.9737    7.3885    0.0000 C   0  0
   11.2464    6.9729    0.0000 C   0  0
   10.5191    7.3885    0.0000 C   0  0
    9.7919    6.9729    0.0000 C   0  0
    9.0646    7.3885    0.0000 C   0  0
    8.3373    6.9729    0.0000 C   0  0
    7.6101    7.3885    0.0000 C   0  0
    6.8828    6.9729    0.0000 C   0  0
    6.1555    7.3885    0.0000 C   0  0
    5.4283    6.9729    0.0000 C   0  0
   19.0807   10.0611    0.0000 C   0  0
   18.3534    9.6445    0.0000 C   0  0
   17.6261    9.6445    0.0000 C   0  0
   16.8989   10.0611    0.0000 C   0  0
   16.1716    9.6445    0.0000 C   0  0
   15.4443    9.6445    0.0000 C   0  0
   14.7171   10.0611    0.0000 C   0  0
   13.9898    9.6445    0.0000 C   0  0
   13.2625    9.6445    0.0000 C   0  0
   12.5353   10.0611    0.0000 C   0  0
   11.8080    9.6445    0.0000 C   0  0
   11.0807    9.6445    0.0000 C   0  0
   10.3535   10.0611    0.0000 C   0  0
    9.6262    9.6445    0.0000 C   0  0
    8.8989    9.6445    0.0000 C   0  0
    8.1717   10.0611    0.0000 C   0  0
    7.4444    9.6445    0.0000 C   0  0
    6.7172    9.6445    0.0000 C   0  0
    5.9899   10.0611    0.0000 C   0  0
    5.2626    9.6445    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010925

> <Synonyms>
LMGL03010925

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010925

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23633

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2179    7.3884    0.0000 C   0  0
   18.4961    6.9729    0.0000 C   0  0  1  0  0  0
   17.7746    7.3884    0.0000 C   0  0
   17.0528    6.9729    0.0000 O   0  0
   16.3313    7.3884    0.0000 C   0  0
   16.3313    8.2224    0.0000 O   0  0
   18.0791    6.2513    0.0000 O   0  0
   17.3575    5.8342    0.0000 C   0  0
   17.3575    5.0000    0.0000 O   0  0
   16.6360    6.2513    0.0000 C   0  0
   15.6097    6.9729    0.0000 C   0  0
   19.2179    8.2217    0.0000 O   0  0
   19.8071    8.8110    0.0000 C   0  0
   19.8071    9.6443    0.0000 C   0  0
   20.5288    8.3943    0.0000 O   0  0
   15.9088    5.8342    0.0000 C   0  0
   15.1816    6.2513    0.0000 C   0  0
   14.4543    5.8342    0.0000 C   0  0
   13.7271    6.2513    0.0000 C   0  0
   12.9998    5.8342    0.0000 C   0  0
   12.2725    6.2513    0.0000 C   0  0
   11.5453    5.8342    0.0000 C   0  0
   10.8180    6.2513    0.0000 C   0  0
   10.0908    5.8342    0.0000 C   0  0
    9.3635    6.2513    0.0000 C   0  0
    8.6363    5.8342    0.0000 C   0  0
    7.9090    6.2513    0.0000 C   0  0
    7.1818    5.8342    0.0000 C   0  0
    6.4545    6.2513    0.0000 C   0  0
    5.7273    5.8342    0.0000 C   0  0
    5.0000    6.2513    0.0000 C   0  0
   14.8826    7.3884    0.0000 C   0  0
   14.1553    6.9729    0.0000 C   0  0
   13.4281    7.3884    0.0000 C   0  0
   12.7008    6.9729    0.0000 C   0  0
   11.9736    7.3884    0.0000 C   0  0
   11.2463    6.9729    0.0000 C   0  0
   10.5191    7.3884    0.0000 C   0  0
    9.7918    7.3884    0.0000 C   0  0
    9.0645    6.9729    0.0000 C   0  0
    8.3373    7.3884    0.0000 C   0  0
    7.6100    6.9729    0.0000 C   0  0
    6.8828    7.3884    0.0000 C   0  0
    6.1555    6.9729    0.0000 C   0  0
    5.4283    7.3884    0.0000 C   0  0
   19.0805   10.0610    0.0000 C   0  0
   18.3532    9.6444    0.0000 C   0  0
   17.6259    9.6444    0.0000 C   0  0
   16.8987   10.0610    0.0000 C   0  0
   16.1714    9.6444    0.0000 C   0  0
   15.4442    9.6444    0.0000 C   0  0
   14.7169   10.0610    0.0000 C   0  0
   13.9897    9.6444    0.0000 C   0  0
   13.2624    9.6444    0.0000 C   0  0
   12.5352   10.0610    0.0000 C   0  0
   11.8079    9.6444    0.0000 C   0  0
   11.0807    9.6444    0.0000 C   0  0
   10.3534   10.0610    0.0000 C   0  0
    9.6261    9.6444    0.0000 C   0  0
    8.8989    9.6444    0.0000 C   0  0
    8.1716   10.0610    0.0000 C   0  0
    7.4444    9.6444    0.0000 C   0  0
    6.7171    9.6444    0.0000 C   0  0
    5.9899   10.0610    0.0000 C   0  0
    5.2626    9.6444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010926

> <Synonyms>
LMGL03010926

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010926

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23634

> <Molecular_Formula>
C59H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.75199

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5475    7.3935    0.0000 C   0  0
   18.8241    6.9770    0.0000 C   0  0  1  0  0  0
   18.1011    7.3935    0.0000 C   0  0
   17.3778    6.9770    0.0000 O   0  0
   16.6548    7.3935    0.0000 C   0  0
   16.6548    8.2292    0.0000 O   0  0
   18.4062    6.2539    0.0000 O   0  0
   17.6831    5.8360    0.0000 C   0  0
   17.6831    5.0000    0.0000 O   0  0
   16.9601    6.2539    0.0000 C   0  0
   15.9317    6.9770    0.0000 C   0  0
   19.5475    8.2285    0.0000 O   0  0
   20.1379    8.8190    0.0000 C   0  0
   20.1379    9.6541    0.0000 C   0  0
   20.8611    8.4014    0.0000 O   0  0
   16.2314    5.8360    0.0000 C   0  0
   15.5026    6.2539    0.0000 C   0  0
   14.7738    5.8360    0.0000 C   0  0
   14.0450    6.2539    0.0000 C   0  0
   13.3162    5.8360    0.0000 C   0  0
   12.5875    6.2539    0.0000 C   0  0
   11.8587    5.8360    0.0000 C   0  0
   11.1299    5.8360    0.0000 C   0  0
   10.4011    6.2539    0.0000 C   0  0
    9.6723    5.8360    0.0000 C   0  0
    8.9435    5.8360    0.0000 C   0  0
    8.2148    6.2539    0.0000 C   0  0
    7.4860    5.8360    0.0000 C   0  0
    6.7572    6.2539    0.0000 C   0  0
    6.0284    5.8360    0.0000 C   0  0
   15.2030    7.3935    0.0000 C   0  0
   14.4742    6.9770    0.0000 C   0  0
   13.7454    7.3935    0.0000 C   0  0
   13.0166    6.9770    0.0000 C   0  0
   12.2878    7.3935    0.0000 C   0  0
   11.5591    6.9770    0.0000 C   0  0
   10.8303    7.3935    0.0000 C   0  0
   10.1015    6.9770    0.0000 C   0  0
    9.3727    7.3935    0.0000 C   0  0
    8.6439    6.9770    0.0000 C   0  0
    7.9151    7.3935    0.0000 C   0  0
    7.1864    6.9770    0.0000 C   0  0
    6.4576    7.3935    0.0000 C   0  0
    5.7288    6.9770    0.0000 C   0  0
    5.0000    7.3935    0.0000 C   0  0
   19.4097   10.0716    0.0000 C   0  0
   18.6809    9.6542    0.0000 C   0  0
   17.9521    9.6542    0.0000 C   0  0
   17.2233   10.0716    0.0000 C   0  0
   16.4946    9.6542    0.0000 C   0  0
   15.7658    9.6542    0.0000 C   0  0
   15.0370   10.0716    0.0000 C   0  0
   14.3082    9.6542    0.0000 C   0  0
   13.5794    9.6542    0.0000 C   0  0
   12.8506   10.0716    0.0000 C   0  0
   12.1218    9.6542    0.0000 C   0  0
   11.3931    9.6542    0.0000 C   0  0
   10.6643   10.0716    0.0000 C   0  0
    9.9355    9.6542    0.0000 C   0  0
    9.2067    9.6542    0.0000 C   0  0
    8.4779   10.0716    0.0000 C   0  0
    7.7491    9.6542    0.0000 C   0  0
    7.0204    9.6542    0.0000 C   0  0
    6.2916   10.0716    0.0000 C   0  0
    5.5628    9.6542    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010927

> <Synonyms>
LMGL03010927

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010927

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23635

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5473    7.3934    0.0000 C   0  0
   18.8239    6.9770    0.0000 C   0  0  1  0  0  0
   18.1009    7.3934    0.0000 C   0  0
   17.3776    6.9770    0.0000 O   0  0
   16.6546    7.3934    0.0000 C   0  0
   16.6546    8.2292    0.0000 O   0  0
   18.4060    6.2539    0.0000 O   0  0
   17.6829    5.8360    0.0000 C   0  0
   17.6829    5.0000    0.0000 O   0  0
   16.9599    6.2539    0.0000 C   0  0
   15.9315    6.9770    0.0000 C   0  0
   19.5473    8.2285    0.0000 O   0  0
   20.1377    8.8190    0.0000 C   0  0
   20.1377    9.6540    0.0000 C   0  0
   20.8609    8.4014    0.0000 O   0  0
   16.2312    5.8360    0.0000 C   0  0
   15.5025    6.2539    0.0000 C   0  0
   14.7737    5.8360    0.0000 C   0  0
   14.0449    6.2539    0.0000 C   0  0
   13.3161    5.8360    0.0000 C   0  0
   12.5874    6.2539    0.0000 C   0  0
   11.8586    5.8360    0.0000 C   0  0
   11.1298    5.8360    0.0000 C   0  0
   10.4010    6.2539    0.0000 C   0  0
    9.6723    5.8360    0.0000 C   0  0
    8.9435    6.2539    0.0000 C   0  0
    8.2147    5.8360    0.0000 C   0  0
    7.4859    6.2539    0.0000 C   0  0
    6.7572    5.8360    0.0000 C   0  0
    6.0284    6.2539    0.0000 C   0  0
   15.2028    7.3934    0.0000 C   0  0
   14.4741    6.9770    0.0000 C   0  0
   13.7453    7.3934    0.0000 C   0  0
   13.0165    6.9770    0.0000 C   0  0
   12.2877    7.3934    0.0000 C   0  0
   11.5590    6.9770    0.0000 C   0  0
   10.8302    7.3934    0.0000 C   0  0
   10.1014    7.3934    0.0000 C   0  0
    9.3726    6.9770    0.0000 C   0  0
    8.6439    7.3934    0.0000 C   0  0
    7.9151    6.9770    0.0000 C   0  0
    7.1863    7.3934    0.0000 C   0  0
    6.4575    6.9770    0.0000 C   0  0
    5.7288    7.3934    0.0000 C   0  0
    5.0000    6.9770    0.0000 C   0  0
   19.4095   10.0716    0.0000 C   0  0
   18.6807    9.6541    0.0000 C   0  0
   17.9519    9.6541    0.0000 C   0  0
   17.2232   10.0716    0.0000 C   0  0
   16.4944    9.6541    0.0000 C   0  0
   15.7656    9.6541    0.0000 C   0  0
   15.0368   10.0716    0.0000 C   0  0
   14.3081    9.6541    0.0000 C   0  0
   13.5793    9.6541    0.0000 C   0  0
   12.8505   10.0716    0.0000 C   0  0
   12.1217    9.6541    0.0000 C   0  0
   11.3930    9.6541    0.0000 C   0  0
   10.6642   10.0716    0.0000 C   0  0
    9.9354    9.6541    0.0000 C   0  0
    9.2066    9.6541    0.0000 C   0  0
    8.4779   10.0716    0.0000 C   0  0
    7.7491    9.6541    0.0000 C   0  0
    7.0203    9.6541    0.0000 C   0  0
    6.2916   10.0716    0.0000 C   0  0
    5.5628    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010928

> <Synonyms>
LMGL03010928

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010928

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23636

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6024    7.3777    0.0000 C   0  0
   19.8838    6.9641    0.0000 C   0  0  1  0  0  0
   19.1655    7.3777    0.0000 C   0  0
   18.4470    6.9641    0.0000 O   0  0
   17.7287    7.3777    0.0000 C   0  0
   17.7287    8.2080    0.0000 O   0  0
   19.4686    6.2457    0.0000 O   0  0
   18.7502    5.8305    0.0000 C   0  0
   18.7502    5.0000    0.0000 O   0  0
   18.0320    6.2457    0.0000 C   0  0
   17.0103    6.9641    0.0000 C   0  0
   20.6024    8.2073    0.0000 O   0  0
   21.1889    8.7940    0.0000 C   0  0
   21.1889    9.6236    0.0000 C   0  0
   21.9074    8.3791    0.0000 O   0  0
   17.3081    5.8305    0.0000 C   0  0
   16.5841    6.2457    0.0000 C   0  0
   15.8601    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6880    6.2457    0.0000 C   0  0
   12.9640    5.8305    0.0000 C   0  0
   12.2400    6.2457    0.0000 C   0  0
   11.5160    5.8305    0.0000 C   0  0
   10.7920    5.8305    0.0000 C   0  0
   10.0680    6.2457    0.0000 C   0  0
    9.3440    5.8305    0.0000 C   0  0
    8.6200    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2864    7.3777    0.0000 C   0  0
   15.5624    6.9641    0.0000 C   0  0
   14.8384    7.3777    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3777    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3777    0.0000 C   0  0
   11.2184    7.3777    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3777    0.0000 C   0  0
    9.0464    7.3777    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3777    0.0000 C   0  0
    6.8744    7.3777    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
    5.4264    7.3777    0.0000 C   0  0
   20.4655   10.0384    0.0000 C   0  0
   19.7415    9.6237    0.0000 C   0  0
   19.0175   10.0384    0.0000 C   0  0
   18.2935    9.6237    0.0000 C   0  0
   17.5695   10.0384    0.0000 C   0  0
   16.8455    9.6237    0.0000 C   0  0
   16.1215   10.0384    0.0000 C   0  0
   15.3975    9.6237    0.0000 C   0  0
   14.6735   10.0384    0.0000 C   0  0
   13.9495   10.0384    0.0000 C   0  0
   13.2255    9.6237    0.0000 C   0  0
   12.5015   10.0384    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295    9.6237    0.0000 C   0  0
    9.6055   10.0384    0.0000 C   0  0
    8.8815    9.6237    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010929

> <Synonyms>
LMGL03010929

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010929

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23637

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7738    7.3589    0.0000 C   0  0
   20.0609    6.9485    0.0000 C   0  0  1  0  0  0
   19.3483    7.3589    0.0000 C   0  0
   18.6355    6.9485    0.0000 O   0  0
   17.9229    7.3589    0.0000 C   0  0
   17.9229    8.1826    0.0000 O   0  0
   19.6490    6.2358    0.0000 O   0  0
   18.9363    5.8239    0.0000 C   0  0
   18.9363    5.0000    0.0000 O   0  0
   18.2238    6.2358    0.0000 C   0  0
   17.2102    6.9485    0.0000 C   0  0
   20.7738    8.1819    0.0000 O   0  0
   21.3557    8.7639    0.0000 C   0  0
   21.3557    9.5869    0.0000 C   0  0
   22.0684    8.3523    0.0000 O   0  0
   17.5056    5.8239    0.0000 C   0  0
   16.7874    6.2358    0.0000 C   0  0
   16.0691    5.8239    0.0000 C   0  0
   15.3509    6.2358    0.0000 C   0  0
   14.6326    5.8239    0.0000 C   0  0
   13.9143    6.2358    0.0000 C   0  0
   13.1961    5.8239    0.0000 C   0  0
   12.4778    6.2358    0.0000 C   0  0
   11.7596    5.8239    0.0000 C   0  0
   11.0413    6.2358    0.0000 C   0  0
   10.3231    5.8239    0.0000 C   0  0
    9.6048    6.2358    0.0000 C   0  0
    8.8866    5.8239    0.0000 C   0  0
    8.1683    6.2358    0.0000 C   0  0
    7.4500    5.8239    0.0000 C   0  0
    6.7318    6.2358    0.0000 C   0  0
    6.0135    5.8239    0.0000 C   0  0
    5.2953    6.2358    0.0000 C   0  0
   16.4921    7.3589    0.0000 C   0  0
   15.7738    6.9485    0.0000 C   0  0
   15.0556    7.3589    0.0000 C   0  0
   14.3373    6.9485    0.0000 C   0  0
   13.6191    7.3589    0.0000 C   0  0
   12.9008    6.9485    0.0000 C   0  0
   12.1826    7.3589    0.0000 C   0  0
   11.4643    6.9485    0.0000 C   0  0
   10.7460    7.3589    0.0000 C   0  0
   10.0278    6.9485    0.0000 C   0  0
    9.3095    7.3589    0.0000 C   0  0
    8.5913    6.9485    0.0000 C   0  0
    7.8730    7.3589    0.0000 C   0  0
    7.1548    6.9485    0.0000 C   0  0
    6.4365    7.3589    0.0000 C   0  0
    5.7183    6.9485    0.0000 C   0  0
    5.0000    7.3589    0.0000 C   0  0
   20.6380    9.9984    0.0000 C   0  0
   19.9198    9.5870    0.0000 C   0  0
   19.2015    9.9984    0.0000 C   0  0
   18.4832    9.5870    0.0000 C   0  0
   17.7650    9.9984    0.0000 C   0  0
   17.0467    9.5870    0.0000 C   0  0
   16.3285    9.9984    0.0000 C   0  0
   15.6102    9.5870    0.0000 C   0  0
   14.8920    9.9984    0.0000 C   0  0
   14.1737    9.9984    0.0000 C   0  0
   13.4555    9.5870    0.0000 C   0  0
   12.7372    9.9984    0.0000 C   0  0
   12.0189    9.5870    0.0000 C   0  0
   11.3007    9.9984    0.0000 C   0  0
   10.5824    9.5870    0.0000 C   0  0
    9.8642    9.9984    0.0000 C   0  0
    9.1459    9.5870    0.0000 C   0  0
    8.4277    9.9984    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010930

> <Synonyms>
LMGL03010930

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010930

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23638

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6027    7.3778    0.0000 C   0  0
   19.8842    6.9641    0.0000 C   0  0  1  0  0  0
   19.1659    7.3778    0.0000 C   0  0
   18.4473    6.9641    0.0000 O   0  0
   17.7290    7.3778    0.0000 C   0  0
   17.7290    8.2081    0.0000 O   0  0
   19.4689    6.2457    0.0000 O   0  0
   18.7506    5.8305    0.0000 C   0  0
   18.7506    5.0000    0.0000 O   0  0
   18.0323    6.2457    0.0000 C   0  0
   17.0106    6.9641    0.0000 C   0  0
   20.6027    8.2074    0.0000 O   0  0
   21.1893    8.7941    0.0000 C   0  0
   21.1893    9.6237    0.0000 C   0  0
   21.9078    8.3792    0.0000 O   0  0
   17.3083    5.8305    0.0000 C   0  0
   16.5843    6.2457    0.0000 C   0  0
   15.8603    5.8305    0.0000 C   0  0
   15.1363    6.2457    0.0000 C   0  0
   14.4123    5.8305    0.0000 C   0  0
   13.6882    6.2457    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2402    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7922    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2867    7.3778    0.0000 C   0  0
   15.5627    6.9641    0.0000 C   0  0
   14.8386    7.3778    0.0000 C   0  0
   14.1146    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6666    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2185    7.3778    0.0000 C   0  0
   10.4945    6.9641    0.0000 C   0  0
    9.7705    7.3778    0.0000 C   0  0
    9.0465    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
    5.4264    7.3778    0.0000 C   0  0
   20.4659   10.0385    0.0000 C   0  0
   19.7419    9.6238    0.0000 C   0  0
   19.0178   10.0385    0.0000 C   0  0
   18.2938    9.6238    0.0000 C   0  0
   17.5698   10.0385    0.0000 C   0  0
   16.8458    9.6238    0.0000 C   0  0
   16.1218   10.0385    0.0000 C   0  0
   15.3977    9.6238    0.0000 C   0  0
   14.6737   10.0385    0.0000 C   0  0
   13.9497   10.0385    0.0000 C   0  0
   13.2257    9.6238    0.0000 C   0  0
   12.5017   10.0385    0.0000 C   0  0
   11.7776   10.0385    0.0000 C   0  0
   11.0536    9.6238    0.0000 C   0  0
   10.3296   10.0385    0.0000 C   0  0
    9.6056    9.6238    0.0000 C   0  0
    8.8816   10.0385    0.0000 C   0  0
    8.1575    9.6238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010931

> <Synonyms>
LMGL03010931

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010931

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23639

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1657    7.3778    0.0000 C   0  0
   18.4471    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4688    6.2457    0.0000 O   0  0
   18.7504    5.8305    0.0000 C   0  0
   18.7504    5.0000    0.0000 O   0  0
   18.0321    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1891    8.7940    0.0000 C   0  0
   21.1891    9.6236    0.0000 C   0  0
   21.9076    8.3791    0.0000 O   0  0
   17.3082    5.8305    0.0000 C   0  0
   16.5842    6.2457    0.0000 C   0  0
   15.8602    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1145    6.9641    0.0000 C   0  0
   13.3905    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2184    7.3778    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3778    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
    5.4264    6.9641    0.0000 C   0  0
   20.4657   10.0384    0.0000 C   0  0
   19.7417    9.6237    0.0000 C   0  0
   19.0177   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456    9.6237    0.0000 C   0  0
   16.1216   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6736   10.0384    0.0000 C   0  0
   13.9496   10.0384    0.0000 C   0  0
   13.2256    9.6237    0.0000 C   0  0
   12.5016   10.0384    0.0000 C   0  0
   11.7775   10.0384    0.0000 C   0  0
   11.0535    9.6237    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010932

> <Synonyms>
LMGL03010932

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010932

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23640

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6023    7.3777    0.0000 C   0  0
   19.8837    6.9641    0.0000 C   0  0  1  0  0  0
   19.1655    7.3777    0.0000 C   0  0
   18.4469    6.9641    0.0000 O   0  0
   17.7286    7.3777    0.0000 C   0  0
   17.7286    8.2080    0.0000 O   0  0
   19.4686    6.2457    0.0000 O   0  0
   18.7502    5.8305    0.0000 C   0  0
   18.7502    5.0000    0.0000 O   0  0
   18.0319    6.2457    0.0000 C   0  0
   17.0103    6.9641    0.0000 C   0  0
   20.6023    8.2073    0.0000 O   0  0
   21.1889    8.7940    0.0000 C   0  0
   21.1889    9.6236    0.0000 C   0  0
   21.9073    8.3791    0.0000 O   0  0
   17.3080    5.8305    0.0000 C   0  0
   16.5840    6.2457    0.0000 C   0  0
   15.8600    5.8305    0.0000 C   0  0
   15.1360    6.2457    0.0000 C   0  0
   14.4120    5.8305    0.0000 C   0  0
   13.6880    6.2457    0.0000 C   0  0
   12.9640    5.8305    0.0000 C   0  0
   12.2400    6.2457    0.0000 C   0  0
   11.5160    5.8305    0.0000 C   0  0
   10.7920    6.2457    0.0000 C   0  0
   10.0680    5.8305    0.0000 C   0  0
    9.3440    6.2457    0.0000 C   0  0
    8.6200    5.8305    0.0000 C   0  0
    7.8960    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2864    7.3777    0.0000 C   0  0
   15.5624    6.9641    0.0000 C   0  0
   14.8384    7.3777    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3777    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3777    0.0000 C   0  0
   11.2184    7.3777    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3777    0.0000 C   0  0
    9.0464    7.3777    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3777    0.0000 C   0  0
    6.8744    7.3777    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
    5.4264    7.3777    0.0000 C   0  0
   20.4655   10.0383    0.0000 C   0  0
   19.7415    9.6237    0.0000 C   0  0
   19.0175   10.0383    0.0000 C   0  0
   18.2935    9.6237    0.0000 C   0  0
   17.5695   10.0383    0.0000 C   0  0
   16.8455    9.6237    0.0000 C   0  0
   16.1215   10.0383    0.0000 C   0  0
   15.3975    9.6237    0.0000 C   0  0
   14.6735   10.0383    0.0000 C   0  0
   13.9495   10.0383    0.0000 C   0  0
   13.2255    9.6237    0.0000 C   0  0
   12.5015   10.0383    0.0000 C   0  0
   11.7775   10.0383    0.0000 C   0  0
   11.0535    9.6237    0.0000 C   0  0
   10.3294   10.0383    0.0000 C   0  0
    9.6054    9.6237    0.0000 C   0  0
    8.8814   10.0383    0.0000 C   0  0
    8.1574    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010933

> <Synonyms>
LMGL03010933

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010933

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23641

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8059    7.3637    0.0000 C   0  0
   20.0916    6.9524    0.0000 C   0  0  1  0  0  0
   19.3776    7.3637    0.0000 C   0  0
   18.6633    6.9524    0.0000 O   0  0
   17.9493    7.3637    0.0000 C   0  0
   17.9493    8.1891    0.0000 O   0  0
   19.6789    6.2383    0.0000 O   0  0
   18.9648    5.8256    0.0000 C   0  0
   18.9648    5.0000    0.0000 O   0  0
   18.2507    6.2383    0.0000 C   0  0
   17.2351    6.9524    0.0000 C   0  0
   20.8059    8.1884    0.0000 O   0  0
   21.3890    8.7715    0.0000 C   0  0
   21.3890    9.5962    0.0000 C   0  0
   22.1032    8.3591    0.0000 O   0  0
   17.5311    5.8256    0.0000 C   0  0
   16.8114    6.2383    0.0000 C   0  0
   16.0917    5.8256    0.0000 C   0  0
   15.3720    6.2383    0.0000 C   0  0
   14.6522    5.8256    0.0000 C   0  0
   13.9325    6.2383    0.0000 C   0  0
   13.2128    5.8256    0.0000 C   0  0
   12.4931    6.2383    0.0000 C   0  0
   11.7734    5.8256    0.0000 C   0  0
   11.0536    6.2383    0.0000 C   0  0
   10.3339    5.8256    0.0000 C   0  0
    9.6142    6.2383    0.0000 C   0  0
    8.8945    5.8256    0.0000 C   0  0
    8.1748    6.2383    0.0000 C   0  0
    7.4550    5.8256    0.0000 C   0  0
    6.7353    6.2383    0.0000 C   0  0
    6.0156    5.8256    0.0000 C   0  0
   16.5155    7.3637    0.0000 C   0  0
   15.7958    6.9524    0.0000 C   0  0
   15.0761    7.3637    0.0000 C   0  0
   14.3564    6.9524    0.0000 C   0  0
   13.6366    7.3637    0.0000 C   0  0
   12.9169    6.9524    0.0000 C   0  0
   12.1972    7.3637    0.0000 C   0  0
   11.4775    6.9524    0.0000 C   0  0
   10.7578    7.3637    0.0000 C   0  0
   10.0380    6.9524    0.0000 C   0  0
    9.3183    7.3637    0.0000 C   0  0
    8.5986    6.9524    0.0000 C   0  0
    7.8789    7.3637    0.0000 C   0  0
    7.1592    6.9524    0.0000 C   0  0
    6.4394    7.3637    0.0000 C   0  0
    5.7197    6.9524    0.0000 C   0  0
    5.0000    7.3637    0.0000 C   0  0
   20.6699   10.0085    0.0000 C   0  0
   19.9502    9.5963    0.0000 C   0  0
   19.2305   10.0085    0.0000 C   0  0
   18.5107    9.5963    0.0000 C   0  0
   17.7910   10.0085    0.0000 C   0  0
   17.0713    9.5963    0.0000 C   0  0
   16.3516   10.0085    0.0000 C   0  0
   15.6319    9.5963    0.0000 C   0  0
   14.9121   10.0085    0.0000 C   0  0
   14.1924   10.0085    0.0000 C   0  0
   13.4727    9.5963    0.0000 C   0  0
   12.7530   10.0085    0.0000 C   0  0
   12.0333   10.0085    0.0000 C   0  0
   11.3135    9.5963    0.0000 C   0  0
   10.5938   10.0085    0.0000 C   0  0
    9.8741    9.5963    0.0000 C   0  0
    9.1544   10.0085    0.0000 C   0  0
    8.4347    9.5963    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010934

> <Synonyms>
LMGL03010934

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010934

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23642

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7007    7.3927    0.0000 C   0  0
   19.9776    6.9764    0.0000 C   0  0  1  0  0  0
   19.2548    7.3927    0.0000 C   0  0
   18.5317    6.9764    0.0000 O   0  0
   17.8089    7.3927    0.0000 C   0  0
   17.8089    8.2283    0.0000 O   0  0
   19.5598    6.2535    0.0000 O   0  0
   18.8369    5.8357    0.0000 C   0  0
   18.8369    5.0000    0.0000 O   0  0
   18.1141    6.2535    0.0000 C   0  0
   17.0860    6.9764    0.0000 C   0  0
   20.7007    8.2275    0.0000 O   0  0
   21.2909    8.8179    0.0000 C   0  0
   21.2909    9.6527    0.0000 C   0  0
   22.0139    8.4004    0.0000 O   0  0
   17.3856    5.8357    0.0000 C   0  0
   16.6571    6.2535    0.0000 C   0  0
   15.9285    5.8357    0.0000 C   0  0
   15.1999    6.2535    0.0000 C   0  0
   14.4714    5.8357    0.0000 C   0  0
   13.7428    6.2535    0.0000 C   0  0
   13.0142    6.2535    0.0000 C   0  0
   12.2857    5.8357    0.0000 C   0  0
   11.5571    6.2535    0.0000 C   0  0
   10.8285    6.2535    0.0000 C   0  0
   10.1000    5.8357    0.0000 C   0  0
    9.3714    6.2535    0.0000 C   0  0
    8.6428    6.2535    0.0000 C   0  0
    7.9143    5.8357    0.0000 C   0  0
    7.1857    6.2535    0.0000 C   0  0
    6.4571    5.8357    0.0000 C   0  0
    5.7286    6.2535    0.0000 C   0  0
    5.0000    5.8357    0.0000 C   0  0
   16.3575    7.3927    0.0000 C   0  0
   15.6290    6.9764    0.0000 C   0  0
   14.9004    7.3927    0.0000 C   0  0
   14.1718    6.9764    0.0000 C   0  0
   13.4433    7.3927    0.0000 C   0  0
   12.7147    6.9764    0.0000 C   0  0
   11.9861    7.3927    0.0000 C   0  0
   11.2576    7.3927    0.0000 C   0  0
   10.5290    6.9764    0.0000 C   0  0
    9.8004    7.3927    0.0000 C   0  0
    9.0719    7.3927    0.0000 C   0  0
    8.3433    6.9764    0.0000 C   0  0
    7.6147    7.3927    0.0000 C   0  0
    6.8862    6.9764    0.0000 C   0  0
    6.1576    7.3927    0.0000 C   0  0
   20.5630   10.0701    0.0000 C   0  0
   19.8344    9.6528    0.0000 C   0  0
   19.1058   10.0701    0.0000 C   0  0
   18.3773    9.6528    0.0000 C   0  0
   17.6487   10.0701    0.0000 C   0  0
   16.9201    9.6528    0.0000 C   0  0
   16.1916    9.6528    0.0000 C   0  0
   15.4630   10.0701    0.0000 C   0  0
   14.7344    9.6528    0.0000 C   0  0
   14.0059    9.6528    0.0000 C   0  0
   13.2773   10.0701    0.0000 C   0  0
   12.5487    9.6528    0.0000 C   0  0
   11.8202    9.6528    0.0000 C   0  0
   11.0916   10.0701    0.0000 C   0  0
   10.3631    9.6528    0.0000 C   0  0
    9.6345   10.0701    0.0000 C   0  0
    8.9059    9.6528    0.0000 C   0  0
    8.1774   10.0701    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010935

> <Synonyms>
LMGL03010935

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010935

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23643

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6029    7.3778    0.0000 C   0  0
   19.8843    6.9641    0.0000 C   0  0  1  0  0  0
   19.1660    7.3778    0.0000 C   0  0
   18.4474    6.9641    0.0000 O   0  0
   17.7291    7.3778    0.0000 C   0  0
   17.7291    8.2081    0.0000 O   0  0
   19.4691    6.2457    0.0000 O   0  0
   18.7507    5.8305    0.0000 C   0  0
   18.7507    5.0000    0.0000 O   0  0
   18.0324    6.2457    0.0000 C   0  0
   17.0107    6.9641    0.0000 C   0  0
   20.6029    8.2074    0.0000 O   0  0
   21.1894    8.7941    0.0000 C   0  0
   21.1894    9.6237    0.0000 C   0  0
   21.9079    8.3792    0.0000 O   0  0
   17.3085    5.8305    0.0000 C   0  0
   16.5844    6.2457    0.0000 C   0  0
   15.8604    5.8305    0.0000 C   0  0
   15.1364    6.2457    0.0000 C   0  0
   14.4124    5.8305    0.0000 C   0  0
   13.6883    6.2457    0.0000 C   0  0
   12.9643    5.8305    0.0000 C   0  0
   12.2403    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7922    5.8305    0.0000 C   0  0
   10.0682    6.2457    0.0000 C   0  0
    9.3442    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4481    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2868    7.3778    0.0000 C   0  0
   15.5627    6.9641    0.0000 C   0  0
   14.8387    7.3778    0.0000 C   0  0
   14.1147    6.9641    0.0000 C   0  0
   13.3907    7.3778    0.0000 C   0  0
   12.6666    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2186    6.9641    0.0000 C   0  0
   10.4946    7.3778    0.0000 C   0  0
    9.7705    6.9641    0.0000 C   0  0
    9.0465    7.3778    0.0000 C   0  0
    8.3225    6.9641    0.0000 C   0  0
    7.5985    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
    5.4264    6.9641    0.0000 C   0  0
   20.4660   10.0385    0.0000 C   0  0
   19.7420    9.6238    0.0000 C   0  0
   19.0180   10.0385    0.0000 C   0  0
   18.2939    9.6238    0.0000 C   0  0
   17.5699   10.0385    0.0000 C   0  0
   16.8459    9.6238    0.0000 C   0  0
   16.1219    9.6238    0.0000 C   0  0
   15.3978   10.0385    0.0000 C   0  0
   14.6738    9.6238    0.0000 C   0  0
   13.9498    9.6238    0.0000 C   0  0
   13.2258   10.0385    0.0000 C   0  0
   12.5017    9.6238    0.0000 C   0  0
   11.7777    9.6238    0.0000 C   0  0
   11.0537   10.0385    0.0000 C   0  0
   10.3296    9.6238    0.0000 C   0  0
    9.6056   10.0385    0.0000 C   0  0
    8.8816    9.6238    0.0000 C   0  0
    8.1576   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010936

> <Synonyms>
LMGL03010936

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010936

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23644

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6027    7.3778    0.0000 C   0  0
   19.8841    6.9641    0.0000 C   0  0  1  0  0  0
   19.1658    7.3778    0.0000 C   0  0
   18.4472    6.9641    0.0000 O   0  0
   17.7289    7.3778    0.0000 C   0  0
   17.7289    8.2081    0.0000 O   0  0
   19.4689    6.2457    0.0000 O   0  0
   18.7505    5.8305    0.0000 C   0  0
   18.7505    5.0000    0.0000 O   0  0
   18.0322    6.2457    0.0000 C   0  0
   17.0105    6.9641    0.0000 C   0  0
   20.6027    8.2074    0.0000 O   0  0
   21.1892    8.7941    0.0000 C   0  0
   21.1892    9.6237    0.0000 C   0  0
   21.9077    8.3791    0.0000 O   0  0
   17.3083    5.8305    0.0000 C   0  0
   16.5843    6.2457    0.0000 C   0  0
   15.8603    5.8305    0.0000 C   0  0
   15.1362    6.2457    0.0000 C   0  0
   14.4122    5.8305    0.0000 C   0  0
   13.6882    6.2457    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2402    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8961    5.8305    0.0000 C   0  0
    7.1721    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2866    7.3778    0.0000 C   0  0
   15.5626    6.9641    0.0000 C   0  0
   14.8386    7.3778    0.0000 C   0  0
   14.1146    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2185    7.3778    0.0000 C   0  0
   10.4945    6.9641    0.0000 C   0  0
    9.7705    7.3778    0.0000 C   0  0
    9.0465    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
    5.4264    7.3778    0.0000 C   0  0
   20.4658   10.0385    0.0000 C   0  0
   19.7418    9.6238    0.0000 C   0  0
   19.0178   10.0385    0.0000 C   0  0
   18.2938    9.6238    0.0000 C   0  0
   17.5697   10.0385    0.0000 C   0  0
   16.8457    9.6238    0.0000 C   0  0
   16.1217    9.6238    0.0000 C   0  0
   15.3977   10.0385    0.0000 C   0  0
   14.6737    9.6238    0.0000 C   0  0
   13.9497    9.6238    0.0000 C   0  0
   13.2256   10.0385    0.0000 C   0  0
   12.5016    9.6238    0.0000 C   0  0
   11.7776    9.6238    0.0000 C   0  0
   11.0536   10.0385    0.0000 C   0  0
   10.3296    9.6238    0.0000 C   0  0
    9.6056   10.0385    0.0000 C   0  0
    8.8815    9.6238    0.0000 C   0  0
    8.1575   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010937

> <Synonyms>
LMGL03010937

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010937

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23645

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1656    7.3778    0.0000 C   0  0
   18.4470    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4687    6.2457    0.0000 O   0  0
   18.7503    5.8305    0.0000 C   0  0
   18.7503    5.0000    0.0000 O   0  0
   18.0320    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1890    8.7940    0.0000 C   0  0
   21.1890    9.6236    0.0000 C   0  0
   21.9075    8.3791    0.0000 O   0  0
   17.3081    5.8305    0.0000 C   0  0
   16.5841    6.2457    0.0000 C   0  0
   15.8601    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    6.2457    0.0000 C   0  0
   10.0681    5.8305    0.0000 C   0  0
    9.3440    6.2457    0.0000 C   0  0
    8.6200    5.8305    0.0000 C   0  0
    7.8960    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3778    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3778    0.0000 C   0  0
   11.2184    7.3778    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3778    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
    5.4264    6.9641    0.0000 C   0  0
   20.4656   10.0384    0.0000 C   0  0
   19.7416    9.6237    0.0000 C   0  0
   19.0176   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456    9.6237    0.0000 C   0  0
   16.1216    9.6237    0.0000 C   0  0
   15.3976   10.0384    0.0000 C   0  0
   14.6735    9.6237    0.0000 C   0  0
   13.9495    9.6237    0.0000 C   0  0
   13.2255   10.0384    0.0000 C   0  0
   12.5015    9.6237    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295    9.6237    0.0000 C   0  0
    9.6055   10.0384    0.0000 C   0  0
    8.8815    9.6237    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010938

> <Synonyms>
LMGL03010938

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010938

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23646

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2095    7.3830    0.0000 C   0  0
   19.4893    6.9684    0.0000 C   0  0  1  0  0  0
   18.7695    7.3830    0.0000 C   0  0
   18.0493    6.9684    0.0000 O   0  0
   17.3294    7.3830    0.0000 C   0  0
   17.3294    8.2151    0.0000 O   0  0
   19.0732    6.2484    0.0000 O   0  0
   18.3532    5.8323    0.0000 C   0  0
   18.3532    5.0000    0.0000 O   0  0
   17.6334    6.2484    0.0000 C   0  0
   16.6095    6.9684    0.0000 C   0  0
   20.2095    8.2144    0.0000 O   0  0
   20.7973    8.8023    0.0000 C   0  0
   20.7973    9.6338    0.0000 C   0  0
   21.5174    8.3865    0.0000 O   0  0
   16.9079    5.8323    0.0000 C   0  0
   16.1823    6.2484    0.0000 C   0  0
   15.4567    5.8323    0.0000 C   0  0
   14.7311    6.2484    0.0000 C   0  0
   14.0055    5.8323    0.0000 C   0  0
   13.2799    6.2484    0.0000 C   0  0
   12.5543    5.8323    0.0000 C   0  0
   11.8287    6.2484    0.0000 C   0  0
   11.1031    5.8323    0.0000 C   0  0
   10.3775    6.2484    0.0000 C   0  0
    9.6519    5.8323    0.0000 C   0  0
    8.9263    6.2484    0.0000 C   0  0
    8.2007    5.8323    0.0000 C   0  0
    7.4751    6.2484    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2484    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.8840    7.3830    0.0000 C   0  0
   15.1584    6.9684    0.0000 C   0  0
   14.4328    7.3830    0.0000 C   0  0
   13.7072    6.9684    0.0000 C   0  0
   12.9816    7.3830    0.0000 C   0  0
   12.2560    6.9684    0.0000 C   0  0
   11.5304    7.3830    0.0000 C   0  0
   10.8048    7.3830    0.0000 C   0  0
   10.0792    6.9684    0.0000 C   0  0
    9.3536    7.3830    0.0000 C   0  0
    8.6280    7.3830    0.0000 C   0  0
    7.9024    6.9684    0.0000 C   0  0
    7.1768    7.3830    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   20.0723   10.0495    0.0000 C   0  0
   19.3467    9.6339    0.0000 C   0  0
   18.6211   10.0495    0.0000 C   0  0
   17.8955    9.6339    0.0000 C   0  0
   17.1699   10.0495    0.0000 C   0  0
   16.4443    9.6339    0.0000 C   0  0
   15.7187    9.6339    0.0000 C   0  0
   14.9931   10.0495    0.0000 C   0  0
   14.2675    9.6339    0.0000 C   0  0
   13.5419    9.6339    0.0000 C   0  0
   12.8163   10.0495    0.0000 C   0  0
   12.0907    9.6339    0.0000 C   0  0
   11.3651    9.6339    0.0000 C   0  0
   10.6395   10.0495    0.0000 C   0  0
    9.9139    9.6339    0.0000 C   0  0
    9.1883   10.0495    0.0000 C   0  0
    8.4627    9.6339    0.0000 C   0  0
    7.7371   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010939

> <Synonyms>
LMGL03010939

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010939

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23647

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7011    7.3928    0.0000 C   0  0
   19.9779    6.9765    0.0000 C   0  0  1  0  0  0
   19.2551    7.3928    0.0000 C   0  0
   18.5320    6.9765    0.0000 O   0  0
   17.8092    7.3928    0.0000 C   0  0
   17.8092    8.2283    0.0000 O   0  0
   19.5601    6.2536    0.0000 O   0  0
   18.8372    5.8357    0.0000 C   0  0
   18.8372    5.0000    0.0000 O   0  0
   18.1144    6.2536    0.0000 C   0  0
   17.0863    6.9765    0.0000 C   0  0
   20.7011    8.2276    0.0000 O   0  0
   21.2913    8.8180    0.0000 C   0  0
   21.2913    9.6528    0.0000 C   0  0
   22.0143    8.4005    0.0000 O   0  0
   17.3859    5.8357    0.0000 C   0  0
   16.6573    6.2536    0.0000 C   0  0
   15.9287    5.8357    0.0000 C   0  0
   15.2002    5.8357    0.0000 C   0  0
   14.4716    6.2536    0.0000 C   0  0
   13.7430    5.8357    0.0000 C   0  0
   13.0144    5.8357    0.0000 C   0  0
   12.2858    6.2536    0.0000 C   0  0
   11.5572    5.8357    0.0000 C   0  0
   10.8287    5.8357    0.0000 C   0  0
   10.1001    6.2536    0.0000 C   0  0
    9.3715    5.8357    0.0000 C   0  0
    8.6429    5.8357    0.0000 C   0  0
    7.9143    6.2536    0.0000 C   0  0
    7.1857    5.8357    0.0000 C   0  0
    6.4572    6.2536    0.0000 C   0  0
    5.7286    5.8357    0.0000 C   0  0
    5.0000    6.2536    0.0000 C   0  0
   16.3578    7.3928    0.0000 C   0  0
   15.6292    6.9765    0.0000 C   0  0
   14.9006    7.3928    0.0000 C   0  0
   14.1720    6.9765    0.0000 C   0  0
   13.4435    7.3928    0.0000 C   0  0
   12.7149    6.9765    0.0000 C   0  0
   11.9863    7.3928    0.0000 C   0  0
   11.2577    6.9765    0.0000 C   0  0
   10.5291    7.3928    0.0000 C   0  0
    9.8005    6.9765    0.0000 C   0  0
    9.0720    7.3928    0.0000 C   0  0
    8.3434    6.9765    0.0000 C   0  0
    7.6148    7.3928    0.0000 C   0  0
    6.8862    6.9765    0.0000 C   0  0
    6.1576    7.3928    0.0000 C   0  0
   20.5633   10.0702    0.0000 C   0  0
   19.8348    9.6529    0.0000 C   0  0
   19.1062   10.0702    0.0000 C   0  0
   18.3776   10.0702    0.0000 C   0  0
   17.6490    9.6529    0.0000 C   0  0
   16.9204   10.0702    0.0000 C   0  0
   16.1918   10.0702    0.0000 C   0  0
   15.4633    9.6529    0.0000 C   0  0
   14.7347   10.0702    0.0000 C   0  0
   14.0061   10.0702    0.0000 C   0  0
   13.2775    9.6529    0.0000 C   0  0
   12.5489   10.0702    0.0000 C   0  0
   11.8203   10.0702    0.0000 C   0  0
   11.0918    9.6529    0.0000 C   0  0
   10.3632   10.0702    0.0000 C   0  0
    9.6346    9.6529    0.0000 C   0  0
    8.9060   10.0702    0.0000 C   0  0
    8.1774    9.6529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010940

> <Synonyms>
LMGL03010940

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010940

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23648

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7008    7.3928    0.0000 C   0  0
   19.9777    6.9765    0.0000 C   0  0  1  0  0  0
   19.2549    7.3928    0.0000 C   0  0
   18.5318    6.9765    0.0000 O   0  0
   17.8090    7.3928    0.0000 C   0  0
   17.8090    8.2283    0.0000 O   0  0
   19.5599    6.2535    0.0000 O   0  0
   18.8370    5.8357    0.0000 C   0  0
   18.8370    5.0000    0.0000 O   0  0
   18.1142    6.2535    0.0000 C   0  0
   17.0861    6.9765    0.0000 C   0  0
   20.7008    8.2276    0.0000 O   0  0
   21.2911    8.8179    0.0000 C   0  0
   21.2911    9.6527    0.0000 C   0  0
   22.0141    8.4004    0.0000 O   0  0
   17.3857    5.8357    0.0000 C   0  0
   16.6572    6.2535    0.0000 C   0  0
   15.9286    5.8357    0.0000 C   0  0
   15.2000    6.2535    0.0000 C   0  0
   14.4714    5.8357    0.0000 C   0  0
   13.7429    6.2535    0.0000 C   0  0
   13.0143    6.2535    0.0000 C   0  0
   12.2857    5.8357    0.0000 C   0  0
   11.5572    6.2535    0.0000 C   0  0
   10.8286    6.2535    0.0000 C   0  0
   10.1000    5.8357    0.0000 C   0  0
    9.3714    6.2535    0.0000 C   0  0
    8.6429    6.2535    0.0000 C   0  0
    7.9143    5.8357    0.0000 C   0  0
    7.1857    6.2535    0.0000 C   0  0
    6.4571    5.8357    0.0000 C   0  0
    5.7286    6.2535    0.0000 C   0  0
    5.0000    5.8357    0.0000 C   0  0
   16.3576    7.3928    0.0000 C   0  0
   15.6291    6.9765    0.0000 C   0  0
   14.9005    7.3928    0.0000 C   0  0
   14.1719    6.9765    0.0000 C   0  0
   13.4433    7.3928    0.0000 C   0  0
   12.7148    6.9765    0.0000 C   0  0
   11.9862    7.3928    0.0000 C   0  0
   11.2576    7.3928    0.0000 C   0  0
   10.5291    6.9765    0.0000 C   0  0
    9.8005    7.3928    0.0000 C   0  0
    9.0719    6.9765    0.0000 C   0  0
    8.3433    7.3928    0.0000 C   0  0
    7.6148    6.9765    0.0000 C   0  0
    6.8862    7.3928    0.0000 C   0  0
    6.1576    6.9765    0.0000 C   0  0
   20.5631   10.0702    0.0000 C   0  0
   19.8345    9.6528    0.0000 C   0  0
   19.1060   10.0702    0.0000 C   0  0
   18.3774   10.0702    0.0000 C   0  0
   17.6488    9.6528    0.0000 C   0  0
   16.9203   10.0702    0.0000 C   0  0
   16.1917   10.0702    0.0000 C   0  0
   15.4631    9.6528    0.0000 C   0  0
   14.7345   10.0702    0.0000 C   0  0
   14.0060   10.0702    0.0000 C   0  0
   13.2774    9.6528    0.0000 C   0  0
   12.5488   10.0702    0.0000 C   0  0
   11.8202   10.0702    0.0000 C   0  0
   11.0917    9.6528    0.0000 C   0  0
   10.3631   10.0702    0.0000 C   0  0
    9.6345    9.6528    0.0000 C   0  0
    8.9060   10.0702    0.0000 C   0  0
    8.1774    9.6528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010941

> <Synonyms>
LMGL03010941

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010941

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23649

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7006    7.3927    0.0000 C   0  0
   19.9775    6.9764    0.0000 C   0  0  1  0  0  0
   19.2547    7.3927    0.0000 C   0  0
   18.5316    6.9764    0.0000 O   0  0
   17.8088    7.3927    0.0000 C   0  0
   17.8088    8.2282    0.0000 O   0  0
   19.5597    6.2535    0.0000 O   0  0
   18.8368    5.8357    0.0000 C   0  0
   18.8368    5.0000    0.0000 O   0  0
   18.1140    6.2535    0.0000 C   0  0
   17.0859    6.9764    0.0000 C   0  0
   20.7006    8.2275    0.0000 O   0  0
   21.2909    8.8179    0.0000 C   0  0
   21.2909    9.6527    0.0000 C   0  0
   22.0139    8.4004    0.0000 O   0  0
   17.3856    5.8357    0.0000 C   0  0
   16.6570    6.2535    0.0000 C   0  0
   15.9284    5.8357    0.0000 C   0  0
   15.1999    6.2535    0.0000 C   0  0
   14.4713    5.8357    0.0000 C   0  0
   13.7427    6.2535    0.0000 C   0  0
   13.0142    5.8357    0.0000 C   0  0
   12.2856    6.2535    0.0000 C   0  0
   11.5571    5.8357    0.0000 C   0  0
   10.8285    5.8357    0.0000 C   0  0
   10.0999    6.2535    0.0000 C   0  0
    9.3714    5.8357    0.0000 C   0  0
    8.6428    5.8357    0.0000 C   0  0
    7.9142    6.2535    0.0000 C   0  0
    7.1857    5.8357    0.0000 C   0  0
    6.4571    6.2535    0.0000 C   0  0
    5.7286    5.8357    0.0000 C   0  0
    5.0000    6.2535    0.0000 C   0  0
   16.3575    7.3927    0.0000 C   0  0
   15.6289    6.9764    0.0000 C   0  0
   14.9004    7.3927    0.0000 C   0  0
   14.1718    6.9764    0.0000 C   0  0
   13.4432    7.3927    0.0000 C   0  0
   12.7147    6.9764    0.0000 C   0  0
   11.9861    7.3927    0.0000 C   0  0
   11.2575    7.3927    0.0000 C   0  0
   10.5290    6.9764    0.0000 C   0  0
    9.8004    7.3927    0.0000 C   0  0
    9.0719    7.3927    0.0000 C   0  0
    8.3433    6.9764    0.0000 C   0  0
    7.6147    7.3927    0.0000 C   0  0
    6.8862    6.9764    0.0000 C   0  0
    6.1576    7.3927    0.0000 C   0  0
   20.5629   10.0701    0.0000 C   0  0
   19.8343    9.6528    0.0000 C   0  0
   19.1058   10.0701    0.0000 C   0  0
   18.3772   10.0701    0.0000 C   0  0
   17.6487    9.6528    0.0000 C   0  0
   16.9201   10.0701    0.0000 C   0  0
   16.1915   10.0701    0.0000 C   0  0
   15.4630    9.6528    0.0000 C   0  0
   14.7344   10.0701    0.0000 C   0  0
   14.0058   10.0701    0.0000 C   0  0
   13.2773    9.6528    0.0000 C   0  0
   12.5487   10.0701    0.0000 C   0  0
   11.8202   10.0701    0.0000 C   0  0
   11.0916    9.6528    0.0000 C   0  0
   10.3630   10.0701    0.0000 C   0  0
    9.6345    9.6528    0.0000 C   0  0
    8.9059   10.0701    0.0000 C   0  0
    8.1773    9.6528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010942

> <Synonyms>
LMGL03010942

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010942

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23650

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2096    7.3830    0.0000 C   0  0
   19.4894    6.9684    0.0000 C   0  0  1  0  0  0
   18.7696    7.3830    0.0000 C   0  0
   18.0494    6.9684    0.0000 O   0  0
   17.3296    7.3830    0.0000 C   0  0
   17.3296    8.2151    0.0000 O   0  0
   19.0733    6.2484    0.0000 O   0  0
   18.3534    5.8323    0.0000 C   0  0
   18.3534    5.0000    0.0000 O   0  0
   17.6335    6.2484    0.0000 C   0  0
   16.6096    6.9684    0.0000 C   0  0
   20.2096    8.2144    0.0000 O   0  0
   20.7975    8.8024    0.0000 C   0  0
   20.7975    9.6338    0.0000 C   0  0
   21.5175    8.3866    0.0000 O   0  0
   16.9080    5.8323    0.0000 C   0  0
   16.1824    6.2484    0.0000 C   0  0
   15.4568    5.8323    0.0000 C   0  0
   14.7312    6.2484    0.0000 C   0  0
   14.0056    5.8323    0.0000 C   0  0
   13.2800    6.2484    0.0000 C   0  0
   12.5544    5.8323    0.0000 C   0  0
   11.8288    6.2484    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3775    6.2484    0.0000 C   0  0
    9.6519    5.8323    0.0000 C   0  0
    8.9263    6.2484    0.0000 C   0  0
    8.2007    5.8323    0.0000 C   0  0
    7.4751    6.2484    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2484    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.8841    7.3830    0.0000 C   0  0
   15.1585    6.9684    0.0000 C   0  0
   14.4329    7.3830    0.0000 C   0  0
   13.7073    6.9684    0.0000 C   0  0
   12.9817    7.3830    0.0000 C   0  0
   12.2561    6.9684    0.0000 C   0  0
   11.5305    7.3830    0.0000 C   0  0
   10.8048    7.3830    0.0000 C   0  0
   10.0792    6.9684    0.0000 C   0  0
    9.3536    7.3830    0.0000 C   0  0
    8.6280    7.3830    0.0000 C   0  0
    7.9024    6.9684    0.0000 C   0  0
    7.1768    7.3830    0.0000 C   0  0
    6.4512    6.9684    0.0000 C   0  0
    5.7256    7.3830    0.0000 C   0  0
    5.0000    6.9684    0.0000 C   0  0
   20.0725   10.0495    0.0000 C   0  0
   19.3468    9.6339    0.0000 C   0  0
   18.6212   10.0495    0.0000 C   0  0
   17.8956   10.0495    0.0000 C   0  0
   17.1700    9.6339    0.0000 C   0  0
   16.4444   10.0495    0.0000 C   0  0
   15.7188   10.0495    0.0000 C   0  0
   14.9932    9.6339    0.0000 C   0  0
   14.2676   10.0495    0.0000 C   0  0
   13.5420   10.0495    0.0000 C   0  0
   12.8164    9.6339    0.0000 C   0  0
   12.0908   10.0495    0.0000 C   0  0
   11.3652   10.0495    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0495    0.0000 C   0  0
    9.1884    9.6339    0.0000 C   0  0
    8.4628   10.0495    0.0000 C   0  0
    7.7371    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010945

> <Synonyms>
LMGL03010945

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010945

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23651

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3395    7.4034    0.0000 C   0  0
   19.6132    6.9852    0.0000 C   0  0  1  0  0  0
   18.8872    7.4034    0.0000 C   0  0
   18.1609    6.9852    0.0000 O   0  0
   17.4349    7.4034    0.0000 C   0  0
   17.4349    8.2426    0.0000 O   0  0
   19.1935    6.2591    0.0000 O   0  0
   18.4674    5.8394    0.0000 C   0  0
   18.4674    5.0000    0.0000 O   0  0
   17.7414    6.2591    0.0000 C   0  0
   16.7087    6.9852    0.0000 C   0  0
   20.3395    8.2419    0.0000 O   0  0
   20.9324    8.8349    0.0000 C   0  0
   20.9324    9.6734    0.0000 C   0  0
   21.6586    8.4155    0.0000 O   0  0
   17.0097    5.8394    0.0000 C   0  0
   16.2779    6.2591    0.0000 C   0  0
   15.5461    5.8394    0.0000 C   0  0
   14.8143    6.2591    0.0000 C   0  0
   14.0825    5.8394    0.0000 C   0  0
   13.3507    6.2591    0.0000 C   0  0
   12.6189    5.8394    0.0000 C   0  0
   11.8871    5.8394    0.0000 C   0  0
   11.1553    6.2591    0.0000 C   0  0
   10.4235    5.8394    0.0000 C   0  0
    9.6917    5.8394    0.0000 C   0  0
    8.9599    6.2591    0.0000 C   0  0
    8.2281    5.8394    0.0000 C   0  0
    7.4963    5.8394    0.0000 C   0  0
    6.7645    6.2591    0.0000 C   0  0
    6.0327    5.8394    0.0000 C   0  0
   15.9770    7.4034    0.0000 C   0  0
   15.2452    6.9852    0.0000 C   0  0
   14.5134    7.4034    0.0000 C   0  0
   13.7816    6.9852    0.0000 C   0  0
   13.0498    7.4034    0.0000 C   0  0
   12.3180    6.9852    0.0000 C   0  0
   11.5862    7.4034    0.0000 C   0  0
   10.8544    7.4034    0.0000 C   0  0
   10.1226    6.9852    0.0000 C   0  0
    9.3908    7.4034    0.0000 C   0  0
    8.6590    7.4034    0.0000 C   0  0
    7.9272    6.9852    0.0000 C   0  0
    7.1954    7.4034    0.0000 C   0  0
    6.4636    7.4034    0.0000 C   0  0
    5.7318    6.9852    0.0000 C   0  0
    5.0000    7.4034    0.0000 C   0  0
   20.2012   10.0926    0.0000 C   0  0
   19.4694    9.6735    0.0000 C   0  0
   18.7376   10.0926    0.0000 C   0  0
   18.0058   10.0926    0.0000 C   0  0
   17.2740    9.6735    0.0000 C   0  0
   16.5422   10.0926    0.0000 C   0  0
   15.8104   10.0926    0.0000 C   0  0
   15.0786    9.6735    0.0000 C   0  0
   14.3467   10.0926    0.0000 C   0  0
   13.6149   10.0926    0.0000 C   0  0
   12.8831    9.6735    0.0000 C   0  0
   12.1513   10.0926    0.0000 C   0  0
   11.4195   10.0926    0.0000 C   0  0
   10.6877    9.6735    0.0000 C   0  0
    9.9559   10.0926    0.0000 C   0  0
    9.2241    9.6735    0.0000 C   0  0
    8.4923   10.0926    0.0000 C   0  0
    7.7605    9.6735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010946

> <Synonyms>
LMGL03010946

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010946

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23652

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7706    7.4034    0.0000 C   0  0
   20.0443    6.9852    0.0000 C   0  0  1  0  0  0
   19.3183    7.4034    0.0000 C   0  0
   18.5919    6.9852    0.0000 O   0  0
   17.8659    7.4034    0.0000 C   0  0
   17.8659    8.2426    0.0000 O   0  0
   19.6246    6.2591    0.0000 O   0  0
   18.8985    5.8394    0.0000 C   0  0
   18.8985    5.0000    0.0000 O   0  0
   18.1725    6.2591    0.0000 C   0  0
   17.1398    6.9852    0.0000 C   0  0
   20.7706    8.2419    0.0000 O   0  0
   21.3635    8.8349    0.0000 C   0  0
   21.3635    9.6734    0.0000 C   0  0
   22.0897    8.4155    0.0000 O   0  0
   17.4408    5.8394    0.0000 C   0  0
   16.7090    6.2591    0.0000 C   0  0
   15.9771    5.8394    0.0000 C   0  0
   15.2453    5.8394    0.0000 C   0  0
   14.5135    6.2591    0.0000 C   0  0
   13.7817    5.8394    0.0000 C   0  0
   13.0499    5.8394    0.0000 C   0  0
   12.3181    6.2591    0.0000 C   0  0
   11.5863    5.8394    0.0000 C   0  0
   10.8545    5.8394    0.0000 C   0  0
   10.1227    6.2591    0.0000 C   0  0
    9.3909    5.8394    0.0000 C   0  0
    8.6590    5.8394    0.0000 C   0  0
    7.9272    6.2591    0.0000 C   0  0
    7.1954    5.8394    0.0000 C   0  0
    6.4636    5.8394    0.0000 C   0  0
    5.7318    6.2591    0.0000 C   0  0
    5.0000    5.8394    0.0000 C   0  0
   16.4081    7.4034    0.0000 C   0  0
   15.6763    6.9852    0.0000 C   0  0
   14.9445    7.4034    0.0000 C   0  0
   14.2127    6.9852    0.0000 C   0  0
   13.4809    7.4034    0.0000 C   0  0
   12.7491    6.9852    0.0000 C   0  0
   12.0172    7.4034    0.0000 C   0  0
   11.2854    6.9852    0.0000 C   0  0
   10.5536    7.4034    0.0000 C   0  0
    9.8218    6.9852    0.0000 C   0  0
    9.0900    7.4034    0.0000 C   0  0
    8.3582    6.9852    0.0000 C   0  0
    7.6264    7.4034    0.0000 C   0  0
    6.8946    6.9852    0.0000 C   0  0
   20.6323   10.0927    0.0000 C   0  0
   19.9005    9.6735    0.0000 C   0  0
   19.1687   10.0927    0.0000 C   0  0
   18.4368   10.0927    0.0000 C   0  0
   17.7050    9.6735    0.0000 C   0  0
   16.9732   10.0927    0.0000 C   0  0
   16.2414   10.0927    0.0000 C   0  0
   15.5096    9.6735    0.0000 C   0  0
   14.7778   10.0927    0.0000 C   0  0
   14.0460   10.0927    0.0000 C   0  0
   13.3142    9.6735    0.0000 C   0  0
   12.5824   10.0927    0.0000 C   0  0
   11.8506   10.0927    0.0000 C   0  0
   11.1187    9.6735    0.0000 C   0  0
   10.3869   10.0927    0.0000 C   0  0
    9.6551   10.0927    0.0000 C   0  0
    8.9233    9.6735    0.0000 C   0  0
    8.1915   10.0927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010947

> <Synonyms>
LMGL03010947

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010947

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23653

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.7704    7.4034    0.0000 C   0  0
   20.0441    6.9852    0.0000 C   0  0  1  0  0  0
   19.3181    7.4034    0.0000 C   0  0
   18.5918    6.9852    0.0000 O   0  0
   17.8657    7.4034    0.0000 C   0  0
   17.8657    8.2426    0.0000 O   0  0
   19.6244    6.2591    0.0000 O   0  0
   18.8983    5.8394    0.0000 C   0  0
   18.8983    5.0000    0.0000 O   0  0
   18.1723    6.2591    0.0000 C   0  0
   17.1396    6.9852    0.0000 C   0  0
   20.7704    8.2419    0.0000 O   0  0
   21.3632    8.8348    0.0000 C   0  0
   21.3632    9.6734    0.0000 C   0  0
   22.0894    8.4155    0.0000 O   0  0
   17.4406    5.8394    0.0000 C   0  0
   16.7088    6.2591    0.0000 C   0  0
   15.9770    5.8394    0.0000 C   0  0
   15.2452    5.8394    0.0000 C   0  0
   14.5134    6.2591    0.0000 C   0  0
   13.7816    5.8394    0.0000 C   0  0
   13.0498    5.8394    0.0000 C   0  0
   12.3180    6.2591    0.0000 C   0  0
   11.5862    5.8394    0.0000 C   0  0
   10.8544    5.8394    0.0000 C   0  0
   10.1226    6.2591    0.0000 C   0  0
    9.3908    5.8394    0.0000 C   0  0
    8.6590    5.8394    0.0000 C   0  0
    7.9272    6.2591    0.0000 C   0  0
    7.1954    5.8394    0.0000 C   0  0
    6.4636    6.2591    0.0000 C   0  0
    5.7318    5.8394    0.0000 C   0  0
    5.0000    6.2591    0.0000 C   0  0
   16.4079    7.4034    0.0000 C   0  0
   15.6761    6.9852    0.0000 C   0  0
   14.9443    7.4034    0.0000 C   0  0
   14.2125    6.9852    0.0000 C   0  0
   13.4807    7.4034    0.0000 C   0  0
   12.7489    6.9852    0.0000 C   0  0
   12.0171    7.4034    0.0000 C   0  0
   11.2853    7.4034    0.0000 C   0  0
   10.5535    6.9852    0.0000 C   0  0
    9.8217    7.4034    0.0000 C   0  0
    9.0899    6.9852    0.0000 C   0  0
    8.3581    7.4034    0.0000 C   0  0
    7.6263    6.9852    0.0000 C   0  0
    6.8945    7.4034    0.0000 C   0  0
   20.6320   10.0926    0.0000 C   0  0
   19.9003    9.6735    0.0000 C   0  0
   19.1685   10.0926    0.0000 C   0  0
   18.4367   10.0926    0.0000 C   0  0
   17.7049    9.6735    0.0000 C   0  0
   16.9731   10.0926    0.0000 C   0  0
   16.2413   10.0926    0.0000 C   0  0
   15.5095    9.6735    0.0000 C   0  0
   14.7777   10.0926    0.0000 C   0  0
   14.0459   10.0926    0.0000 C   0  0
   13.3141    9.6735    0.0000 C   0  0
   12.5823   10.0926    0.0000 C   0  0
   11.8505   10.0926    0.0000 C   0  0
   11.1187    9.6735    0.0000 C   0  0
   10.3869   10.0926    0.0000 C   0  0
    9.6551   10.0926    0.0000 C   0  0
    8.9233    9.6735    0.0000 C   0  0
    8.1915   10.0926    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010948

> <Synonyms>
LMGL03010948

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010948

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23654

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7010    7.3928    0.0000 C   0  0
   19.9779    6.9765    0.0000 C   0  0  1  0  0  0
   19.2551    7.3928    0.0000 C   0  0
   18.5319    6.9765    0.0000 O   0  0
   17.8091    7.3928    0.0000 C   0  0
   17.8091    8.2283    0.0000 O   0  0
   19.5600    6.2536    0.0000 O   0  0
   18.8371    5.8357    0.0000 C   0  0
   18.8371    5.0000    0.0000 O   0  0
   18.1143    6.2536    0.0000 C   0  0
   17.0862    6.9765    0.0000 C   0  0
   20.7010    8.2276    0.0000 O   0  0
   21.2912    8.8180    0.0000 C   0  0
   21.2912    9.6528    0.0000 C   0  0
   22.0142    8.4004    0.0000 O   0  0
   17.3858    5.8357    0.0000 C   0  0
   16.6573    6.2536    0.0000 C   0  0
   15.9287    5.8357    0.0000 C   0  0
   15.2001    6.2536    0.0000 C   0  0
   14.4715    5.8357    0.0000 C   0  0
   13.7429    6.2536    0.0000 C   0  0
   13.0144    6.2536    0.0000 C   0  0
   12.2858    5.8357    0.0000 C   0  0
   11.5572    6.2536    0.0000 C   0  0
   10.8286    6.2536    0.0000 C   0  0
   10.1001    5.8357    0.0000 C   0  0
    9.3715    6.2536    0.0000 C   0  0
    8.6429    6.2536    0.0000 C   0  0
    7.9143    5.8357    0.0000 C   0  0
    7.1857    6.2536    0.0000 C   0  0
    6.4572    5.8357    0.0000 C   0  0
    5.7286    6.2536    0.0000 C   0  0
    5.0000    5.8357    0.0000 C   0  0
   16.3577    7.3928    0.0000 C   0  0
   15.6292    6.9765    0.0000 C   0  0
   14.9006    7.3928    0.0000 C   0  0
   14.1720    6.9765    0.0000 C   0  0
   13.4434    7.3928    0.0000 C   0  0
   12.7148    6.9765    0.0000 C   0  0
   11.9863    7.3928    0.0000 C   0  0
   11.2577    6.9765    0.0000 C   0  0
   10.5291    7.3928    0.0000 C   0  0
    9.8005    6.9765    0.0000 C   0  0
    9.0719    7.3928    0.0000 C   0  0
    8.3434    6.9765    0.0000 C   0  0
    7.6148    7.3928    0.0000 C   0  0
    6.8862    6.9765    0.0000 C   0  0
    6.1576    7.3928    0.0000 C   0  0
   20.5633   10.0702    0.0000 C   0  0
   19.8347    9.6529    0.0000 C   0  0
   19.1061   10.0702    0.0000 C   0  0
   18.3775   10.0702    0.0000 C   0  0
   17.6489    9.6529    0.0000 C   0  0
   16.9204   10.0702    0.0000 C   0  0
   16.1918   10.0702    0.0000 C   0  0
   15.4632    9.6529    0.0000 C   0  0
   14.7346   10.0702    0.0000 C   0  0
   14.0060   10.0702    0.0000 C   0  0
   13.2775    9.6529    0.0000 C   0  0
   12.5489   10.0702    0.0000 C   0  0
   11.8203   10.0702    0.0000 C   0  0
   11.0917    9.6529    0.0000 C   0  0
   10.3632   10.0702    0.0000 C   0  0
    9.6346   10.0702    0.0000 C   0  0
    8.9060    9.6529    0.0000 C   0  0
    8.1774   10.0702    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010949

> <Synonyms>
LMGL03010949

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010949

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23655

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7008    7.3927    0.0000 C   0  0
   19.9777    6.9764    0.0000 C   0  0  1  0  0  0
   19.2549    7.3927    0.0000 C   0  0
   18.5318    6.9764    0.0000 O   0  0
   17.8090    7.3927    0.0000 C   0  0
   17.8090    8.2283    0.0000 O   0  0
   19.5598    6.2535    0.0000 O   0  0
   18.8369    5.8357    0.0000 C   0  0
   18.8369    5.0000    0.0000 O   0  0
   18.1141    6.2535    0.0000 C   0  0
   17.0861    6.9764    0.0000 C   0  0
   20.7008    8.2276    0.0000 O   0  0
   21.2910    8.8179    0.0000 C   0  0
   21.2910    9.6527    0.0000 C   0  0
   22.0140    8.4004    0.0000 O   0  0
   17.3857    5.8357    0.0000 C   0  0
   16.6571    6.2535    0.0000 C   0  0
   15.9285    5.8357    0.0000 C   0  0
   15.2000    6.2535    0.0000 C   0  0
   14.4714    5.8357    0.0000 C   0  0
   13.7428    6.2535    0.0000 C   0  0
   13.0143    5.8357    0.0000 C   0  0
   12.2857    6.2535    0.0000 C   0  0
   11.5571    5.8357    0.0000 C   0  0
   10.8286    5.8357    0.0000 C   0  0
   10.1000    6.2535    0.0000 C   0  0
    9.3714    5.8357    0.0000 C   0  0
    8.6428    5.8357    0.0000 C   0  0
    7.9143    6.2535    0.0000 C   0  0
    7.1857    5.8357    0.0000 C   0  0
    6.4571    6.2535    0.0000 C   0  0
    5.7286    5.8357    0.0000 C   0  0
    5.0000    6.2535    0.0000 C   0  0
   16.3576    7.3927    0.0000 C   0  0
   15.6290    6.9764    0.0000 C   0  0
   14.9004    7.3927    0.0000 C   0  0
   14.1719    6.9764    0.0000 C   0  0
   13.4433    7.3927    0.0000 C   0  0
   12.7147    6.9764    0.0000 C   0  0
   11.9862    7.3927    0.0000 C   0  0
   11.2576    7.3927    0.0000 C   0  0
   10.5290    6.9764    0.0000 C   0  0
    9.8005    7.3927    0.0000 C   0  0
    9.0719    6.9764    0.0000 C   0  0
    8.3433    7.3927    0.0000 C   0  0
    7.6148    6.9764    0.0000 C   0  0
    6.8862    7.3927    0.0000 C   0  0
    6.1576    6.9764    0.0000 C   0  0
   20.5630   10.0701    0.0000 C   0  0
   19.8345    9.6528    0.0000 C   0  0
   19.1059   10.0701    0.0000 C   0  0
   18.3773   10.0701    0.0000 C   0  0
   17.6488    9.6528    0.0000 C   0  0
   16.9202   10.0701    0.0000 C   0  0
   16.1916   10.0701    0.0000 C   0  0
   15.4631    9.6528    0.0000 C   0  0
   14.7345   10.0701    0.0000 C   0  0
   14.0059   10.0701    0.0000 C   0  0
   13.2774    9.6528    0.0000 C   0  0
   12.5488   10.0701    0.0000 C   0  0
   11.8202   10.0701    0.0000 C   0  0
   11.0916    9.6528    0.0000 C   0  0
   10.3631   10.0701    0.0000 C   0  0
    9.6345   10.0701    0.0000 C   0  0
    8.9059    9.6528    0.0000 C   0  0
    8.1774   10.0701    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010950

> <Synonyms>
LMGL03010950

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010950

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23656

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7005    7.3927    0.0000 C   0  0
   19.9775    6.9764    0.0000 C   0  0  1  0  0  0
   19.2547    7.3927    0.0000 C   0  0
   18.5316    6.9764    0.0000 O   0  0
   17.8088    7.3927    0.0000 C   0  0
   17.8088    8.2282    0.0000 O   0  0
   19.5596    6.2535    0.0000 O   0  0
   18.8368    5.8357    0.0000 C   0  0
   18.8368    5.0000    0.0000 O   0  0
   18.1140    6.2535    0.0000 C   0  0
   17.0859    6.9764    0.0000 C   0  0
   20.7005    8.2275    0.0000 O   0  0
   21.2908    8.8179    0.0000 C   0  0
   21.2908    9.6527    0.0000 C   0  0
   22.0138    8.4003    0.0000 O   0  0
   17.3855    5.8357    0.0000 C   0  0
   16.6569    6.2535    0.0000 C   0  0
   15.9284    5.8357    0.0000 C   0  0
   15.1998    6.2535    0.0000 C   0  0
   14.4713    5.8357    0.0000 C   0  0
   13.7427    6.2535    0.0000 C   0  0
   13.0141    5.8357    0.0000 C   0  0
   12.2856    6.2535    0.0000 C   0  0
   11.5570    5.8357    0.0000 C   0  0
   10.8285    5.8357    0.0000 C   0  0
   10.0999    6.2535    0.0000 C   0  0
    9.3714    5.8357    0.0000 C   0  0
    8.6428    6.2535    0.0000 C   0  0
    7.9142    5.8357    0.0000 C   0  0
    7.1857    6.2535    0.0000 C   0  0
    6.4571    5.8357    0.0000 C   0  0
    5.7286    6.2535    0.0000 C   0  0
    5.0000    5.8357    0.0000 C   0  0
   16.3574    7.3927    0.0000 C   0  0
   15.6289    6.9764    0.0000 C   0  0
   14.9003    7.3927    0.0000 C   0  0
   14.1717    6.9764    0.0000 C   0  0
   13.4432    7.3927    0.0000 C   0  0
   12.7146    6.9764    0.0000 C   0  0
   11.9861    7.3927    0.0000 C   0  0
   11.2575    7.3927    0.0000 C   0  0
   10.5290    6.9764    0.0000 C   0  0
    9.8004    7.3927    0.0000 C   0  0
    9.0718    7.3927    0.0000 C   0  0
    8.3433    6.9764    0.0000 C   0  0
    7.6147    7.3927    0.0000 C   0  0
    6.8862    6.9764    0.0000 C   0  0
    6.1576    7.3927    0.0000 C   0  0
   20.5628   10.0701    0.0000 C   0  0
   19.8343    9.6528    0.0000 C   0  0
   19.1057   10.0701    0.0000 C   0  0
   18.3772   10.0701    0.0000 C   0  0
   17.6486    9.6528    0.0000 C   0  0
   16.9200   10.0701    0.0000 C   0  0
   16.1915   10.0701    0.0000 C   0  0
   15.4629    9.6528    0.0000 C   0  0
   14.7344   10.0701    0.0000 C   0  0
   14.0058   10.0701    0.0000 C   0  0
   13.2772    9.6528    0.0000 C   0  0
   12.5487   10.0701    0.0000 C   0  0
   11.8201   10.0701    0.0000 C   0  0
   11.0916    9.6528    0.0000 C   0  0
   10.3630   10.0701    0.0000 C   0  0
    9.6344   10.0701    0.0000 C   0  0
    8.9059    9.6528    0.0000 C   0  0
    8.1773   10.0701    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010951

> <Synonyms>
LMGL03010951

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010951

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23657

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6027    7.3778    0.0000 C   0  0
   19.8842    6.9641    0.0000 C   0  0  1  0  0  0
   19.1659    7.3778    0.0000 C   0  0
   18.4473    6.9641    0.0000 O   0  0
   17.7290    7.3778    0.0000 C   0  0
   17.7290    8.2081    0.0000 O   0  0
   19.4689    6.2457    0.0000 O   0  0
   18.7506    5.8305    0.0000 C   0  0
   18.7506    5.0000    0.0000 O   0  0
   18.0323    6.2457    0.0000 C   0  0
   17.0106    6.9641    0.0000 C   0  0
   20.6027    8.2074    0.0000 O   0  0
   21.1893    8.7941    0.0000 C   0  0
   21.1893    9.6237    0.0000 C   0  0
   21.9078    8.3792    0.0000 O   0  0
   17.3083    5.8305    0.0000 C   0  0
   16.5843    6.2457    0.0000 C   0  0
   15.8603    5.8305    0.0000 C   0  0
   15.1363    6.2457    0.0000 C   0  0
   14.4123    5.8305    0.0000 C   0  0
   13.6882    6.2457    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2402    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7922    6.2457    0.0000 C   0  0
   10.0681    5.8305    0.0000 C   0  0
    9.3441    6.2457    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2867    7.3778    0.0000 C   0  0
   15.5627    6.9641    0.0000 C   0  0
   14.8386    7.3778    0.0000 C   0  0
   14.1146    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6666    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2185    6.9641    0.0000 C   0  0
   10.4945    7.3778    0.0000 C   0  0
    9.7705    6.9641    0.0000 C   0  0
    9.0465    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
    5.4264    6.9641    0.0000 C   0  0
   20.4659   10.0385    0.0000 C   0  0
   19.7419    9.6238    0.0000 C   0  0
   19.0178   10.0385    0.0000 C   0  0
   18.2938   10.0385    0.0000 C   0  0
   17.5698    9.6238    0.0000 C   0  0
   16.8458   10.0385    0.0000 C   0  0
   16.1218   10.0385    0.0000 C   0  0
   15.3977    9.6238    0.0000 C   0  0
   14.6737   10.0385    0.0000 C   0  0
   13.9497   10.0385    0.0000 C   0  0
   13.2257    9.6238    0.0000 C   0  0
   12.5017   10.0385    0.0000 C   0  0
   11.7776   10.0385    0.0000 C   0  0
   11.0536    9.6238    0.0000 C   0  0
   10.3296   10.0385    0.0000 C   0  0
    9.6056   10.0385    0.0000 C   0  0
    8.8816    9.6238    0.0000 C   0  0
    8.1575   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010952

> <Synonyms>
LMGL03010952

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010952

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23658

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2097    7.3830    0.0000 C   0  0
   19.4896    6.9684    0.0000 C   0  0  1  0  0  0
   18.7697    7.3830    0.0000 C   0  0
   18.0495    6.9684    0.0000 O   0  0
   17.3297    7.3830    0.0000 C   0  0
   17.3297    8.2152    0.0000 O   0  0
   19.0735    6.2485    0.0000 O   0  0
   18.3535    5.8323    0.0000 C   0  0
   18.3535    5.0000    0.0000 O   0  0
   17.6336    6.2485    0.0000 C   0  0
   16.6097    6.9684    0.0000 C   0  0
   20.2097    8.2145    0.0000 O   0  0
   20.7976    8.8024    0.0000 C   0  0
   20.7976    9.6338    0.0000 C   0  0
   21.5177    8.3866    0.0000 O   0  0
   16.9081    5.8323    0.0000 C   0  0
   16.1825    6.2485    0.0000 C   0  0
   15.4569    5.8323    0.0000 C   0  0
   14.7313    6.2485    0.0000 C   0  0
   14.0057    5.8323    0.0000 C   0  0
   13.2800    6.2485    0.0000 C   0  0
   12.5544    5.8323    0.0000 C   0  0
   11.8288    6.2485    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    6.2485    0.0000 C   0  0
    8.2008    5.8323    0.0000 C   0  0
    7.4751    6.2485    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2485    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.8842    7.3830    0.0000 C   0  0
   15.1586    6.9684    0.0000 C   0  0
   14.4330    7.3830    0.0000 C   0  0
   13.7074    6.9684    0.0000 C   0  0
   12.9817    7.3830    0.0000 C   0  0
   12.2561    6.9684    0.0000 C   0  0
   11.5305    7.3830    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    6.9684    0.0000 C   0  0
    9.3537    7.3830    0.0000 C   0  0
    8.6281    6.9684    0.0000 C   0  0
    7.9025    7.3830    0.0000 C   0  0
    7.1768    6.9684    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   20.0726   10.0496    0.0000 C   0  0
   19.3470    9.6339    0.0000 C   0  0
   18.6214   10.0496    0.0000 C   0  0
   17.8958   10.0496    0.0000 C   0  0
   17.1701    9.6339    0.0000 C   0  0
   16.4445   10.0496    0.0000 C   0  0
   15.7189   10.0496    0.0000 C   0  0
   14.9933    9.6339    0.0000 C   0  0
   14.2677   10.0496    0.0000 C   0  0
   13.5421   10.0496    0.0000 C   0  0
   12.8165    9.6339    0.0000 C   0  0
   12.0908   10.0496    0.0000 C   0  0
   11.3652   10.0496    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0496    0.0000 C   0  0
    9.1884   10.0496    0.0000 C   0  0
    8.4628    9.6339    0.0000 C   0  0
    7.7372   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010953

> <Synonyms>
LMGL03010953

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010953

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23659

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3396    7.4034    0.0000 C   0  0
   19.6133    6.9852    0.0000 C   0  0  1  0  0  0
   18.8873    7.4034    0.0000 C   0  0
   18.1610    6.9852    0.0000 O   0  0
   17.4350    7.4034    0.0000 C   0  0
   17.4350    8.2426    0.0000 O   0  0
   19.1937    6.2591    0.0000 O   0  0
   18.4675    5.8394    0.0000 C   0  0
   18.4675    5.0000    0.0000 O   0  0
   17.7415    6.2591    0.0000 C   0  0
   16.7089    6.9852    0.0000 C   0  0
   20.3396    8.2419    0.0000 O   0  0
   20.9325    8.8349    0.0000 C   0  0
   20.9325    9.6734    0.0000 C   0  0
   21.6587    8.4155    0.0000 O   0  0
   17.0098    5.8394    0.0000 C   0  0
   16.2780    6.2591    0.0000 C   0  0
   15.5462    5.8394    0.0000 C   0  0
   14.8144    6.2591    0.0000 C   0  0
   14.0826    5.8394    0.0000 C   0  0
   13.3508    6.2591    0.0000 C   0  0
   12.6190    5.8394    0.0000 C   0  0
   11.8871    5.8394    0.0000 C   0  0
   11.1553    6.2591    0.0000 C   0  0
   10.4235    5.8394    0.0000 C   0  0
    9.6917    5.8394    0.0000 C   0  0
    8.9599    6.2591    0.0000 C   0  0
    8.2281    5.8394    0.0000 C   0  0
    7.4963    5.8394    0.0000 C   0  0
    6.7645    6.2591    0.0000 C   0  0
    6.0327    5.8394    0.0000 C   0  0
   15.9771    7.4034    0.0000 C   0  0
   15.2453    6.9852    0.0000 C   0  0
   14.5135    7.4034    0.0000 C   0  0
   13.7817    6.9852    0.0000 C   0  0
   13.0499    7.4034    0.0000 C   0  0
   12.3181    6.9852    0.0000 C   0  0
   11.5863    7.4034    0.0000 C   0  0
   10.8545    7.4034    0.0000 C   0  0
   10.1227    6.9852    0.0000 C   0  0
    9.3909    7.4034    0.0000 C   0  0
    8.6590    7.4034    0.0000 C   0  0
    7.9272    6.9852    0.0000 C   0  0
    7.1954    7.4034    0.0000 C   0  0
    6.4636    6.9852    0.0000 C   0  0
    5.7318    7.4034    0.0000 C   0  0
    5.0000    6.9852    0.0000 C   0  0
   20.2013   10.0927    0.0000 C   0  0
   19.4695    9.6735    0.0000 C   0  0
   18.7377   10.0927    0.0000 C   0  0
   18.0059   10.0927    0.0000 C   0  0
   17.2741    9.6735    0.0000 C   0  0
   16.5423   10.0927    0.0000 C   0  0
   15.8105   10.0927    0.0000 C   0  0
   15.0786    9.6735    0.0000 C   0  0
   14.3468   10.0927    0.0000 C   0  0
   13.6150   10.0927    0.0000 C   0  0
   12.8832    9.6735    0.0000 C   0  0
   12.1514   10.0927    0.0000 C   0  0
   11.4196   10.0927    0.0000 C   0  0
   10.6878    9.6735    0.0000 C   0  0
    9.9560   10.0927    0.0000 C   0  0
    9.2242   10.0927    0.0000 C   0  0
    8.4924    9.6735    0.0000 C   0  0
    7.7605   10.0927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010954

> <Synonyms>
LMGL03010954

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010954

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23660

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5739    7.3734    0.0000 C   0  0
   19.8566    6.9605    0.0000 C   0  0  1  0  0  0
   19.1396    7.3734    0.0000 C   0  0
   18.4224    6.9605    0.0000 O   0  0
   17.7054    7.3734    0.0000 C   0  0
   17.7054    8.2022    0.0000 O   0  0
   19.4422    6.2434    0.0000 O   0  0
   18.7251    5.8290    0.0000 C   0  0
   18.7251    5.0000    0.0000 O   0  0
   18.0081    6.2434    0.0000 C   0  0
   16.9884    6.9605    0.0000 C   0  0
   20.5739    8.2015    0.0000 O   0  0
   21.1593    8.7870    0.0000 C   0  0
   21.1593    9.6151    0.0000 C   0  0
   21.8765    8.3729    0.0000 O   0  0
   17.2856    5.8290    0.0000 C   0  0
   16.5629    6.2434    0.0000 C   0  0
   15.8402    5.8290    0.0000 C   0  0
   15.1175    5.8290    0.0000 C   0  0
   14.3948    6.2434    0.0000 C   0  0
   13.6722    5.8290    0.0000 C   0  0
   12.9495    5.8290    0.0000 C   0  0
   12.2268    6.2434    0.0000 C   0  0
   11.5041    5.8290    0.0000 C   0  0
   10.7814    5.8290    0.0000 C   0  0
   10.0588    6.2434    0.0000 C   0  0
    9.3361    5.8290    0.0000 C   0  0
    8.6134    5.8290    0.0000 C   0  0
    7.8907    6.2434    0.0000 C   0  0
    7.1680    5.8290    0.0000 C   0  0
    6.4454    6.2434    0.0000 C   0  0
    5.7227    5.8290    0.0000 C   0  0
    5.0000    6.2434    0.0000 C   0  0
   16.2658    7.3734    0.0000 C   0  0
   15.5431    6.9605    0.0000 C   0  0
   14.8204    7.3734    0.0000 C   0  0
   14.0977    6.9605    0.0000 C   0  0
   13.3751    7.3734    0.0000 C   0  0
   12.6524    6.9605    0.0000 C   0  0
   11.9297    7.3734    0.0000 C   0  0
   11.2070    6.9605    0.0000 C   0  0
   10.4843    7.3734    0.0000 C   0  0
    9.7617    6.9605    0.0000 C   0  0
    9.0390    7.3734    0.0000 C   0  0
    8.3163    6.9605    0.0000 C   0  0
    7.5936    7.3734    0.0000 C   0  0
    6.8709    6.9605    0.0000 C   0  0
   20.4373   10.0292    0.0000 C   0  0
   19.7146    9.6152    0.0000 C   0  0
   18.9919   10.0292    0.0000 C   0  0
   18.2692    9.6152    0.0000 C   0  0
   17.5465   10.0292    0.0000 C   0  0
   16.8239    9.6152    0.0000 C   0  0
   16.1012   10.0292    0.0000 C   0  0
   15.3785    9.6152    0.0000 C   0  0
   14.6558   10.0292    0.0000 C   0  0
   13.9331    9.6152    0.0000 C   0  0
   13.2105   10.0292    0.0000 C   0  0
   12.4878    9.6152    0.0000 C   0  0
   11.7651   10.0292    0.0000 C   0  0
   11.0424    9.6152    0.0000 C   0  0
   10.3197   10.0292    0.0000 C   0  0
    9.5970    9.6152    0.0000 C   0  0
    8.8744   10.0292    0.0000 C   0  0
    8.1517    9.6152    0.0000 C   0  0
    7.4290   10.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010955

> <Synonyms>
LMGL03010955

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010955

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23661

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.5736    7.3734    0.0000 C   0  0
   19.8564    6.9604    0.0000 C   0  0  1  0  0  0
   19.1394    7.3734    0.0000 C   0  0
   18.4222    6.9604    0.0000 O   0  0
   17.7052    7.3734    0.0000 C   0  0
   17.7052    8.2021    0.0000 O   0  0
   19.4420    6.2434    0.0000 O   0  0
   18.7249    5.8290    0.0000 C   0  0
   18.7249    5.0000    0.0000 O   0  0
   18.0080    6.2434    0.0000 C   0  0
   16.9882    6.9604    0.0000 C   0  0
   20.5736    8.2014    0.0000 O   0  0
   21.1591    8.7870    0.0000 C   0  0
   21.1591    9.6151    0.0000 C   0  0
   21.8763    8.3729    0.0000 O   0  0
   17.2854    5.8290    0.0000 C   0  0
   16.5627    6.2434    0.0000 C   0  0
   15.8401    5.8290    0.0000 C   0  0
   15.1174    6.2434    0.0000 C   0  0
   14.3947    5.8290    0.0000 C   0  0
   13.6720    6.2434    0.0000 C   0  0
   12.9494    6.2434    0.0000 C   0  0
   12.2267    5.8290    0.0000 C   0  0
   11.5040    6.2434    0.0000 C   0  0
   10.7814    6.2434    0.0000 C   0  0
   10.0587    5.8290    0.0000 C   0  0
    9.3360    6.2434    0.0000 C   0  0
    8.6134    6.2434    0.0000 C   0  0
    7.8907    5.8290    0.0000 C   0  0
    7.1680    6.2434    0.0000 C   0  0
    6.4453    5.8290    0.0000 C   0  0
    5.7227    6.2434    0.0000 C   0  0
    5.0000    5.8290    0.0000 C   0  0
   16.2656    7.3734    0.0000 C   0  0
   15.5430    6.9604    0.0000 C   0  0
   14.8203    7.3734    0.0000 C   0  0
   14.0976    6.9604    0.0000 C   0  0
   13.3749    7.3734    0.0000 C   0  0
   12.6523    6.9604    0.0000 C   0  0
   11.9296    7.3734    0.0000 C   0  0
   11.2069    7.3734    0.0000 C   0  0
   10.4843    6.9604    0.0000 C   0  0
    9.7616    7.3734    0.0000 C   0  0
    9.0389    6.9604    0.0000 C   0  0
    8.3163    7.3734    0.0000 C   0  0
    7.5936    6.9604    0.0000 C   0  0
    6.8709    7.3734    0.0000 C   0  0
   20.4370   10.0291    0.0000 C   0  0
   19.7144    9.6152    0.0000 C   0  0
   18.9917   10.0291    0.0000 C   0  0
   18.2690    9.6152    0.0000 C   0  0
   17.5464   10.0291    0.0000 C   0  0
   16.8237    9.6152    0.0000 C   0  0
   16.1010   10.0291    0.0000 C   0  0
   15.3783    9.6152    0.0000 C   0  0
   14.6557   10.0291    0.0000 C   0  0
   13.9330    9.6152    0.0000 C   0  0
   13.2103   10.0291    0.0000 C   0  0
   12.4877    9.6152    0.0000 C   0  0
   11.7650   10.0291    0.0000 C   0  0
   11.0423    9.6152    0.0000 C   0  0
   10.3197   10.0291    0.0000 C   0  0
    9.5970    9.6152    0.0000 C   0  0
    8.8743   10.0291    0.0000 C   0  0
    8.1516    9.6152    0.0000 C   0  0
    7.4290   10.0291    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010956

> <Synonyms>
LMGL03010956

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010956

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23662

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5098    7.3636    0.0000 C   0  0
   19.7955    6.9524    0.0000 C   0  0  1  0  0  0
   19.0815    7.3636    0.0000 C   0  0
   18.3672    6.9524    0.0000 O   0  0
   17.6532    7.3636    0.0000 C   0  0
   17.6532    8.1890    0.0000 O   0  0
   19.3828    6.2383    0.0000 O   0  0
   18.6687    5.8256    0.0000 C   0  0
   18.6687    5.0000    0.0000 O   0  0
   17.9547    6.2383    0.0000 C   0  0
   16.9391    6.9524    0.0000 C   0  0
   20.5098    8.1883    0.0000 O   0  0
   21.0929    8.7715    0.0000 C   0  0
   21.0929    9.5961    0.0000 C   0  0
   21.8071    8.3590    0.0000 O   0  0
   17.2351    5.8256    0.0000 C   0  0
   16.5154    6.2383    0.0000 C   0  0
   15.7956    5.8256    0.0000 C   0  0
   15.0759    6.2383    0.0000 C   0  0
   14.3562    5.8256    0.0000 C   0  0
   13.6365    6.2383    0.0000 C   0  0
   12.9168    5.8256    0.0000 C   0  0
   12.1971    6.2383    0.0000 C   0  0
   11.4774    5.8256    0.0000 C   0  0
   10.7577    5.8256    0.0000 C   0  0
   10.0380    6.2383    0.0000 C   0  0
    9.3183    5.8256    0.0000 C   0  0
    8.5985    5.8256    0.0000 C   0  0
    7.8788    6.2383    0.0000 C   0  0
    7.1591    5.8256    0.0000 C   0  0
    6.4394    6.2383    0.0000 C   0  0
    5.7197    5.8256    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
   16.2195    7.3636    0.0000 C   0  0
   15.4998    6.9524    0.0000 C   0  0
   14.7801    7.3636    0.0000 C   0  0
   14.0603    6.9524    0.0000 C   0  0
   13.3406    7.3636    0.0000 C   0  0
   12.6209    6.9524    0.0000 C   0  0
   11.9012    7.3636    0.0000 C   0  0
   11.1815    6.9524    0.0000 C   0  0
   10.4618    7.3636    0.0000 C   0  0
    9.7421    6.9524    0.0000 C   0  0
    9.0224    7.3636    0.0000 C   0  0
    8.3027    6.9524    0.0000 C   0  0
    7.5830    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
    6.1435    7.3636    0.0000 C   0  0
   20.3738   10.0085    0.0000 C   0  0
   19.6541    9.5962    0.0000 C   0  0
   18.9344   10.0085    0.0000 C   0  0
   18.2147    9.5962    0.0000 C   0  0
   17.4950   10.0085    0.0000 C   0  0
   16.7753    9.5962    0.0000 C   0  0
   16.0555   10.0085    0.0000 C   0  0
   15.3358    9.5962    0.0000 C   0  0
   14.6161   10.0085    0.0000 C   0  0
   13.8964    9.5962    0.0000 C   0  0
   13.1767   10.0085    0.0000 C   0  0
   12.4570    9.5962    0.0000 C   0  0
   11.7373   10.0085    0.0000 C   0  0
   11.0176    9.5962    0.0000 C   0  0
   10.2979   10.0085    0.0000 C   0  0
    9.5782    9.5962    0.0000 C   0  0
    8.8584   10.0085    0.0000 C   0  0
    8.1387    9.5962    0.0000 C   0  0
    7.4190   10.0085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010957

> <Synonyms>
LMGL03010957

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010957

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23663

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5096    7.3636    0.0000 C   0  0
   19.7953    6.9524    0.0000 C   0  0  1  0  0  0
   19.0813    7.3636    0.0000 C   0  0
   18.3670    6.9524    0.0000 O   0  0
   17.6530    7.3636    0.0000 C   0  0
   17.6530    8.1890    0.0000 O   0  0
   19.3826    6.2383    0.0000 O   0  0
   18.6685    5.8256    0.0000 C   0  0
   18.6685    5.0000    0.0000 O   0  0
   17.9545    6.2383    0.0000 C   0  0
   16.9389    6.9524    0.0000 C   0  0
   20.5096    8.1883    0.0000 O   0  0
   21.0927    8.7714    0.0000 C   0  0
   21.0927    9.5961    0.0000 C   0  0
   21.8069    8.3590    0.0000 O   0  0
   17.2349    5.8256    0.0000 C   0  0
   16.5152    6.2383    0.0000 C   0  0
   15.7955    5.8256    0.0000 C   0  0
   15.0758    6.2383    0.0000 C   0  0
   14.3561    5.8256    0.0000 C   0  0
   13.6364    6.2383    0.0000 C   0  0
   12.9167    5.8256    0.0000 C   0  0
   12.1970    6.2383    0.0000 C   0  0
   11.4773    5.8256    0.0000 C   0  0
   10.7576    5.8256    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8256    0.0000 C   0  0
    8.5985    6.2383    0.0000 C   0  0
    7.8788    5.8256    0.0000 C   0  0
    7.1591    6.2383    0.0000 C   0  0
    6.4394    5.8256    0.0000 C   0  0
    5.7197    6.2383    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   16.2193    7.3636    0.0000 C   0  0
   15.4996    6.9524    0.0000 C   0  0
   14.7799    7.3636    0.0000 C   0  0
   14.0602    6.9524    0.0000 C   0  0
   13.3405    7.3636    0.0000 C   0  0
   12.6208    6.9524    0.0000 C   0  0
   11.9011    7.3636    0.0000 C   0  0
   11.1814    7.3636    0.0000 C   0  0
   10.4617    6.9524    0.0000 C   0  0
    9.7420    7.3636    0.0000 C   0  0
    9.0223    6.9524    0.0000 C   0  0
    8.3026    7.3636    0.0000 C   0  0
    7.5829    6.9524    0.0000 C   0  0
    6.8632    7.3636    0.0000 C   0  0
    6.1435    6.9524    0.0000 C   0  0
   20.3736   10.0084    0.0000 C   0  0
   19.6539    9.5962    0.0000 C   0  0
   18.9342   10.0084    0.0000 C   0  0
   18.2145    9.5962    0.0000 C   0  0
   17.4948   10.0084    0.0000 C   0  0
   16.7751    9.5962    0.0000 C   0  0
   16.0554   10.0084    0.0000 C   0  0
   15.3357    9.5962    0.0000 C   0  0
   14.6160   10.0084    0.0000 C   0  0
   13.8963    9.5962    0.0000 C   0  0
   13.1766   10.0084    0.0000 C   0  0
   12.4569    9.5962    0.0000 C   0  0
   11.7372   10.0084    0.0000 C   0  0
   11.0175    9.5962    0.0000 C   0  0
   10.2978   10.0084    0.0000 C   0  0
    9.5781    9.5962    0.0000 C   0  0
    8.8584   10.0084    0.0000 C   0  0
    8.1387    9.5962    0.0000 C   0  0
    7.4190   10.0084    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010958

> <Synonyms>
LMGL03010958

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010958

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23664

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5094    7.3636    0.0000 C   0  0
   19.7951    6.9524    0.0000 C   0  0  1  0  0  0
   19.0811    7.3636    0.0000 C   0  0
   18.3668    6.9524    0.0000 O   0  0
   17.6529    7.3636    0.0000 C   0  0
   17.6529    8.1889    0.0000 O   0  0
   19.3824    6.2383    0.0000 O   0  0
   18.6683    5.8255    0.0000 C   0  0
   18.6683    5.0000    0.0000 O   0  0
   17.9543    6.2383    0.0000 C   0  0
   16.9388    6.9524    0.0000 C   0  0
   20.5094    8.1882    0.0000 O   0  0
   21.0925    8.7714    0.0000 C   0  0
   21.0925    9.5960    0.0000 C   0  0
   21.8067    8.3590    0.0000 O   0  0
   17.2347    5.8255    0.0000 C   0  0
   16.5150    6.2383    0.0000 C   0  0
   15.7954    5.8255    0.0000 C   0  0
   15.0757    6.2383    0.0000 C   0  0
   14.3560    5.8255    0.0000 C   0  0
   13.6363    6.2383    0.0000 C   0  0
   12.9166    5.8255    0.0000 C   0  0
   12.1969    6.2383    0.0000 C   0  0
   11.4772    5.8255    0.0000 C   0  0
   10.7575    6.2383    0.0000 C   0  0
   10.0378    5.8255    0.0000 C   0  0
    9.3181    6.2383    0.0000 C   0  0
    8.5985    5.8255    0.0000 C   0  0
    7.8788    6.2383    0.0000 C   0  0
    7.1591    5.8255    0.0000 C   0  0
    6.4394    6.2383    0.0000 C   0  0
    5.7197    5.8255    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
   16.2192    7.3636    0.0000 C   0  0
   15.4995    6.9524    0.0000 C   0  0
   14.7798    7.3636    0.0000 C   0  0
   14.0601    6.9524    0.0000 C   0  0
   13.3404    7.3636    0.0000 C   0  0
   12.6207    6.9524    0.0000 C   0  0
   11.9010    7.3636    0.0000 C   0  0
   11.1813    7.3636    0.0000 C   0  0
   10.4616    6.9524    0.0000 C   0  0
    9.7420    7.3636    0.0000 C   0  0
    9.0223    7.3636    0.0000 C   0  0
    8.3026    6.9524    0.0000 C   0  0
    7.5829    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
    6.1435    7.3636    0.0000 C   0  0
   20.3734   10.0083    0.0000 C   0  0
   19.6537    9.5961    0.0000 C   0  0
   18.9340   10.0083    0.0000 C   0  0
   18.2143    9.5961    0.0000 C   0  0
   17.4946   10.0083    0.0000 C   0  0
   16.7749    9.5961    0.0000 C   0  0
   16.0552   10.0083    0.0000 C   0  0
   15.3356    9.5961    0.0000 C   0  0
   14.6159   10.0083    0.0000 C   0  0
   13.8962    9.5961    0.0000 C   0  0
   13.1765   10.0083    0.0000 C   0  0
   12.4568    9.5961    0.0000 C   0  0
   11.7371   10.0083    0.0000 C   0  0
   11.0174    9.5961    0.0000 C   0  0
   10.2977   10.0083    0.0000 C   0  0
    9.5780    9.5961    0.0000 C   0  0
    8.8583   10.0083    0.0000 C   0  0
    8.1386    9.5961    0.0000 C   0  0
    7.4190   10.0083    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010959

> <Synonyms>
LMGL03010959

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010959

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23665

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0264    7.3543    0.0000 C   0  0
   19.3149    6.9447    0.0000 C   0  0  1  0  0  0
   18.6038    7.3543    0.0000 C   0  0
   17.8923    6.9447    0.0000 O   0  0
   17.1811    7.3543    0.0000 C   0  0
   17.1811    8.1764    0.0000 O   0  0
   18.9038    6.2334    0.0000 O   0  0
   18.1926    5.8223    0.0000 C   0  0
   18.1926    5.0000    0.0000 O   0  0
   17.4814    6.2334    0.0000 C   0  0
   16.4698    6.9447    0.0000 C   0  0
   20.0264    8.1757    0.0000 O   0  0
   20.6072    8.7566    0.0000 C   0  0
   20.6072    9.5780    0.0000 C   0  0
   21.3186    8.3458    0.0000 O   0  0
   16.7646    5.8223    0.0000 C   0  0
   16.0477    6.2334    0.0000 C   0  0
   15.3309    5.8223    0.0000 C   0  0
   14.6140    6.2334    0.0000 C   0  0
   13.8971    5.8223    0.0000 C   0  0
   13.1803    6.2334    0.0000 C   0  0
   12.4634    5.8223    0.0000 C   0  0
   11.7465    6.2334    0.0000 C   0  0
   11.0297    5.8223    0.0000 C   0  0
   10.3128    6.2334    0.0000 C   0  0
    9.5959    5.8223    0.0000 C   0  0
    8.8791    6.2334    0.0000 C   0  0
    8.1622    5.8223    0.0000 C   0  0
    7.4453    6.2334    0.0000 C   0  0
    6.7284    5.8223    0.0000 C   0  0
    6.0116    6.2334    0.0000 C   0  0
    5.2947    5.8223    0.0000 C   0  0
   15.7530    7.3543    0.0000 C   0  0
   15.0361    6.9447    0.0000 C   0  0
   14.3193    7.3543    0.0000 C   0  0
   13.6024    6.9447    0.0000 C   0  0
   12.8855    7.3543    0.0000 C   0  0
   12.1687    6.9447    0.0000 C   0  0
   11.4518    7.3543    0.0000 C   0  0
   10.7349    6.9447    0.0000 C   0  0
   10.0181    7.3543    0.0000 C   0  0
    9.3012    6.9447    0.0000 C   0  0
    8.5843    7.3543    0.0000 C   0  0
    7.8675    6.9447    0.0000 C   0  0
    7.1506    7.3543    0.0000 C   0  0
    6.4337    6.9447    0.0000 C   0  0
    5.7169    7.3543    0.0000 C   0  0
    5.0000    6.9447    0.0000 C   0  0
   19.8909    9.9887    0.0000 C   0  0
   19.1741    9.5781    0.0000 C   0  0
   18.4572    9.9887    0.0000 C   0  0
   17.7403    9.5781    0.0000 C   0  0
   17.0235    9.9887    0.0000 C   0  0
   16.3066    9.5781    0.0000 C   0  0
   15.5897    9.9887    0.0000 C   0  0
   14.8729    9.5781    0.0000 C   0  0
   14.1560    9.9887    0.0000 C   0  0
   13.4391    9.5781    0.0000 C   0  0
   12.7223    9.9887    0.0000 C   0  0
   12.0054    9.5781    0.0000 C   0  0
   11.2885    9.9887    0.0000 C   0  0
   10.5717    9.5781    0.0000 C   0  0
    9.8548    9.9887    0.0000 C   0  0
    9.1379    9.5781    0.0000 C   0  0
    8.4211    9.9887    0.0000 C   0  0
    7.7042    9.5781    0.0000 C   0  0
    6.9873    9.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010960

> <Synonyms>
LMGL03010960

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010960

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23666

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1485    7.3734    0.0000 C   0  0
   19.4312    6.9605    0.0000 C   0  0  1  0  0  0
   18.7143    7.3734    0.0000 C   0  0
   17.9970    6.9605    0.0000 O   0  0
   17.2800    7.3734    0.0000 C   0  0
   17.2800    8.2022    0.0000 O   0  0
   19.0168    6.2434    0.0000 O   0  0
   18.2997    5.8290    0.0000 C   0  0
   18.2997    5.0000    0.0000 O   0  0
   17.5827    6.2434    0.0000 C   0  0
   16.5629    6.9605    0.0000 C   0  0
   20.1485    8.2015    0.0000 O   0  0
   20.7340    8.7871    0.0000 C   0  0
   20.7340    9.6152    0.0000 C   0  0
   21.4511    8.3730    0.0000 O   0  0
   16.8601    5.8290    0.0000 C   0  0
   16.1375    6.2434    0.0000 C   0  0
   15.4148    5.8290    0.0000 C   0  0
   14.6921    6.2434    0.0000 C   0  0
   13.9694    5.8290    0.0000 C   0  0
   13.2467    6.2434    0.0000 C   0  0
   12.5240    5.8290    0.0000 C   0  0
   11.8013    5.8290    0.0000 C   0  0
   11.0786    6.2434    0.0000 C   0  0
   10.3559    5.8290    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9106    6.2434    0.0000 C   0  0
    8.1879    5.8290    0.0000 C   0  0
    7.4652    5.8290    0.0000 C   0  0
    6.7425    6.2434    0.0000 C   0  0
    6.0198    5.8290    0.0000 C   0  0
   15.8404    7.3734    0.0000 C   0  0
   15.1177    6.9605    0.0000 C   0  0
   14.3950    7.3734    0.0000 C   0  0
   13.6723    6.9605    0.0000 C   0  0
   12.9496    7.3734    0.0000 C   0  0
   12.2269    6.9605    0.0000 C   0  0
   11.5042    7.3734    0.0000 C   0  0
   10.7815    7.3734    0.0000 C   0  0
   10.0588    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6135    6.9605    0.0000 C   0  0
    7.8908    7.3734    0.0000 C   0  0
    7.1681    6.9605    0.0000 C   0  0
    6.4454    7.3734    0.0000 C   0  0
    5.7227    6.9605    0.0000 C   0  0
    5.0000    7.3734    0.0000 C   0  0
   20.0119   10.0292    0.0000 C   0  0
   19.2892    9.6153    0.0000 C   0  0
   18.5665   10.0292    0.0000 C   0  0
   17.8438    9.6153    0.0000 C   0  0
   17.1211   10.0292    0.0000 C   0  0
   16.3984    9.6153    0.0000 C   0  0
   15.6757   10.0292    0.0000 C   0  0
   14.9530    9.6153    0.0000 C   0  0
   14.2304   10.0292    0.0000 C   0  0
   13.5077    9.6153    0.0000 C   0  0
   12.7850   10.0292    0.0000 C   0  0
   12.0623    9.6153    0.0000 C   0  0
   11.3396   10.0292    0.0000 C   0  0
   10.6169    9.6153    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715    9.6153    0.0000 C   0  0
    8.4488   10.0292    0.0000 C   0  0
    7.7261    9.6153    0.0000 C   0  0
    7.0035   10.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010961

> <Synonyms>
LMGL03010961

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010961

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23667

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1483    7.3734    0.0000 C   0  0
   19.4310    6.9605    0.0000 C   0  0  1  0  0  0
   18.7141    7.3734    0.0000 C   0  0
   17.9968    6.9605    0.0000 O   0  0
   17.2798    7.3734    0.0000 C   0  0
   17.2798    8.2022    0.0000 O   0  0
   19.0166    6.2434    0.0000 O   0  0
   18.2995    5.8290    0.0000 C   0  0
   18.2995    5.0000    0.0000 O   0  0
   17.5826    6.2434    0.0000 C   0  0
   16.5628    6.9605    0.0000 C   0  0
   20.1483    8.2015    0.0000 O   0  0
   20.7338    8.7870    0.0000 C   0  0
   20.7338    9.6151    0.0000 C   0  0
   21.4509    8.3729    0.0000 O   0  0
   16.8600    5.8290    0.0000 C   0  0
   16.1373    6.2434    0.0000 C   0  0
   15.4146    5.8290    0.0000 C   0  0
   14.6919    6.2434    0.0000 C   0  0
   13.9693    5.8290    0.0000 C   0  0
   13.2466    6.2434    0.0000 C   0  0
   12.5239    5.8290    0.0000 C   0  0
   11.8012    5.8290    0.0000 C   0  0
   11.0785    6.2434    0.0000 C   0  0
   10.3559    5.8290    0.0000 C   0  0
    9.6332    5.8290    0.0000 C   0  0
    8.9105    6.2434    0.0000 C   0  0
    8.1878    5.8290    0.0000 C   0  0
    7.4651    6.2434    0.0000 C   0  0
    6.7425    5.8290    0.0000 C   0  0
    6.0198    6.2434    0.0000 C   0  0
   15.8402    7.3734    0.0000 C   0  0
   15.1175    6.9605    0.0000 C   0  0
   14.3948    7.3734    0.0000 C   0  0
   13.6722    6.9605    0.0000 C   0  0
   12.9495    7.3734    0.0000 C   0  0
   12.2268    6.9605    0.0000 C   0  0
   11.5041    7.3734    0.0000 C   0  0
   10.7814    7.3734    0.0000 C   0  0
   10.0588    6.9605    0.0000 C   0  0
    9.3361    7.3734    0.0000 C   0  0
    8.6134    7.3734    0.0000 C   0  0
    7.8907    6.9605    0.0000 C   0  0
    7.1680    7.3734    0.0000 C   0  0
    6.4454    6.9605    0.0000 C   0  0
    5.7227    7.3734    0.0000 C   0  0
    5.0000    6.9605    0.0000 C   0  0
   20.0117   10.0292    0.0000 C   0  0
   19.2890    9.6152    0.0000 C   0  0
   18.5663   10.0292    0.0000 C   0  0
   17.8436    9.6152    0.0000 C   0  0
   17.1210   10.0292    0.0000 C   0  0
   16.3983    9.6152    0.0000 C   0  0
   15.6756   10.0292    0.0000 C   0  0
   14.9529    9.6152    0.0000 C   0  0
   14.2302   10.0292    0.0000 C   0  0
   13.5076    9.6152    0.0000 C   0  0
   12.7849   10.0292    0.0000 C   0  0
   12.0622    9.6152    0.0000 C   0  0
   11.3395   10.0292    0.0000 C   0  0
   10.6168    9.6152    0.0000 C   0  0
    9.8942   10.0292    0.0000 C   0  0
    9.1715    9.6152    0.0000 C   0  0
    8.4488   10.0292    0.0000 C   0  0
    7.7261    9.6152    0.0000 C   0  0
    7.0034   10.0292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010962

> <Synonyms>
LMGL03010962

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010962

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23668

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5406    7.3683    0.0000 C   0  0
   19.8249    6.9563    0.0000 C   0  0  1  0  0  0
   19.1095    7.3683    0.0000 C   0  0
   18.3937    6.9563    0.0000 O   0  0
   17.6783    7.3683    0.0000 C   0  0
   17.6783    8.1953    0.0000 O   0  0
   19.4113    6.2408    0.0000 O   0  0
   18.6958    5.8272    0.0000 C   0  0
   18.6958    5.0000    0.0000 O   0  0
   17.9804    6.2408    0.0000 C   0  0
   16.9628    6.9563    0.0000 C   0  0
   20.5406    8.1946    0.0000 O   0  0
   21.1248    8.7790    0.0000 C   0  0
   21.1248    9.6053    0.0000 C   0  0
   21.8405    8.3657    0.0000 O   0  0
   17.2593    5.8272    0.0000 C   0  0
   16.5382    6.2408    0.0000 C   0  0
   15.8171    5.8272    0.0000 C   0  0
   15.0959    6.2408    0.0000 C   0  0
   14.3748    5.8272    0.0000 C   0  0
   13.6537    6.2408    0.0000 C   0  0
   12.9325    6.2408    0.0000 C   0  0
   12.2114    5.8272    0.0000 C   0  0
   11.4902    6.2408    0.0000 C   0  0
   10.7691    6.2408    0.0000 C   0  0
   10.0480    5.8272    0.0000 C   0  0
    9.3268    6.2408    0.0000 C   0  0
    8.6057    6.2408    0.0000 C   0  0
    7.8846    5.8272    0.0000 C   0  0
    7.1634    6.2408    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2408    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.2417    7.3683    0.0000 C   0  0
   15.5206    6.9563    0.0000 C   0  0
   14.7995    7.3683    0.0000 C   0  0
   14.0783    6.9563    0.0000 C   0  0
   13.3572    7.3683    0.0000 C   0  0
   12.6360    6.9563    0.0000 C   0  0
   11.9149    7.3683    0.0000 C   0  0
   11.1938    6.9563    0.0000 C   0  0
   10.4726    7.3683    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0304    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5881    7.3683    0.0000 C   0  0
    6.8669    6.9563    0.0000 C   0  0
   20.4043   10.0184    0.0000 C   0  0
   19.6832    9.6054    0.0000 C   0  0
   18.9620   10.0184    0.0000 C   0  0
   18.2409    9.6054    0.0000 C   0  0
   17.5198   10.0184    0.0000 C   0  0
   16.7986    9.6054    0.0000 C   0  0
   16.0775   10.0184    0.0000 C   0  0
   15.3563    9.6054    0.0000 C   0  0
   14.6352   10.0184    0.0000 C   0  0
   13.9141    9.6054    0.0000 C   0  0
   13.1929   10.0184    0.0000 C   0  0
   12.4718    9.6054    0.0000 C   0  0
   11.7507   10.0184    0.0000 C   0  0
   11.0295    9.6054    0.0000 C   0  0
   10.3084   10.0184    0.0000 C   0  0
    9.5872    9.6054    0.0000 C   0  0
    8.8661   10.0184    0.0000 C   0  0
    8.1450    9.6054    0.0000 C   0  0
    7.4238   10.0184    0.0000 C   0  0
    6.7027    9.6054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010963

> <Synonyms>
LMGL03010963

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010963

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23669

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5404    7.3683    0.0000 C   0  0
   19.8247    6.9563    0.0000 C   0  0  1  0  0  0
   19.1093    7.3683    0.0000 C   0  0
   18.3936    6.9563    0.0000 O   0  0
   17.6781    7.3683    0.0000 C   0  0
   17.6781    8.1953    0.0000 O   0  0
   19.4111    6.2407    0.0000 O   0  0
   18.6956    5.8272    0.0000 C   0  0
   18.6956    5.0000    0.0000 O   0  0
   17.9802    6.2407    0.0000 C   0  0
   16.9626    6.9563    0.0000 C   0  0
   20.5404    8.1946    0.0000 O   0  0
   21.1246    8.7789    0.0000 C   0  0
   21.1246    9.6052    0.0000 C   0  0
   21.8402    8.3657    0.0000 O   0  0
   17.2592    5.8272    0.0000 C   0  0
   16.5380    6.2407    0.0000 C   0  0
   15.8169    5.8272    0.0000 C   0  0
   15.0958    6.2407    0.0000 C   0  0
   14.3747    5.8272    0.0000 C   0  0
   13.6535    6.2407    0.0000 C   0  0
   12.9324    5.8272    0.0000 C   0  0
   12.2113    6.2407    0.0000 C   0  0
   11.4902    5.8272    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2407    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6056    5.8272    0.0000 C   0  0
    7.8845    6.2407    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2407    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2407    0.0000 C   0  0
   16.2416    7.3683    0.0000 C   0  0
   15.5205    6.9563    0.0000 C   0  0
   14.7993    7.3683    0.0000 C   0  0
   14.0782    6.9563    0.0000 C   0  0
   13.3571    7.3683    0.0000 C   0  0
   12.6359    6.9563    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4726    6.9563    0.0000 C   0  0
    9.7514    7.3683    0.0000 C   0  0
    9.0303    6.9563    0.0000 C   0  0
    8.3092    7.3683    0.0000 C   0  0
    7.5880    6.9563    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
   20.4041   10.0183    0.0000 C   0  0
   19.6830    9.6053    0.0000 C   0  0
   18.9618   10.0183    0.0000 C   0  0
   18.2407    9.6053    0.0000 C   0  0
   17.5196   10.0183    0.0000 C   0  0
   16.7985    9.6053    0.0000 C   0  0
   16.0773   10.0183    0.0000 C   0  0
   15.3562    9.6053    0.0000 C   0  0
   14.6351   10.0183    0.0000 C   0  0
   13.9139    9.6053    0.0000 C   0  0
   13.1928   10.0183    0.0000 C   0  0
   12.4717    9.6053    0.0000 C   0  0
   11.7506   10.0183    0.0000 C   0  0
   11.0294    9.6053    0.0000 C   0  0
   10.3083   10.0183    0.0000 C   0  0
    9.5872    9.6053    0.0000 C   0  0
    8.8660   10.0183    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
    7.4238   10.0183    0.0000 C   0  0
    6.7027    9.6053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010964

> <Synonyms>
LMGL03010964

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010964

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23670

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4783    7.3588    0.0000 C   0  0
   19.7654    6.9484    0.0000 C   0  0  1  0  0  0
   19.0529    7.3588    0.0000 C   0  0
   18.3400    6.9484    0.0000 O   0  0
   17.6275    7.3588    0.0000 C   0  0
   17.6275    8.1825    0.0000 O   0  0
   19.3535    6.2358    0.0000 O   0  0
   18.6409    5.8239    0.0000 C   0  0
   18.6409    5.0000    0.0000 O   0  0
   17.9283    6.2358    0.0000 C   0  0
   16.9148    6.9484    0.0000 C   0  0
   20.4783    8.1818    0.0000 O   0  0
   21.0602    8.7638    0.0000 C   0  0
   21.0602    9.5868    0.0000 C   0  0
   21.7729    8.3522    0.0000 O   0  0
   17.2102    5.8239    0.0000 C   0  0
   16.4919    6.2358    0.0000 C   0  0
   15.7737    5.8239    0.0000 C   0  0
   15.0554    6.2358    0.0000 C   0  0
   14.3372    5.8239    0.0000 C   0  0
   13.6189    6.2358    0.0000 C   0  0
   12.9007    5.8239    0.0000 C   0  0
   12.1825    6.2358    0.0000 C   0  0
   11.4642    5.8239    0.0000 C   0  0
   10.7460    5.8239    0.0000 C   0  0
   10.0277    6.2358    0.0000 C   0  0
    9.3095    5.8239    0.0000 C   0  0
    8.5912    6.2358    0.0000 C   0  0
    7.8730    5.8239    0.0000 C   0  0
    7.1547    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7182    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.1967    7.3588    0.0000 C   0  0
   15.4784    6.9484    0.0000 C   0  0
   14.7602    7.3588    0.0000 C   0  0
   14.0419    6.9484    0.0000 C   0  0
   13.3237    7.3588    0.0000 C   0  0
   12.6054    6.9484    0.0000 C   0  0
   11.8872    7.3588    0.0000 C   0  0
   11.1689    6.9484    0.0000 C   0  0
   10.4507    7.3588    0.0000 C   0  0
    9.7324    6.9484    0.0000 C   0  0
    9.0142    7.3588    0.0000 C   0  0
    8.2959    6.9484    0.0000 C   0  0
    7.5777    7.3588    0.0000 C   0  0
    6.8595    6.9484    0.0000 C   0  0
    6.1412    7.3588    0.0000 C   0  0
   20.3425    9.9983    0.0000 C   0  0
   19.6243    9.5869    0.0000 C   0  0
   18.9060    9.9983    0.0000 C   0  0
   18.1878    9.5869    0.0000 C   0  0
   17.4695    9.9983    0.0000 C   0  0
   16.7513    9.5869    0.0000 C   0  0
   16.0331    9.9983    0.0000 C   0  0
   15.3148    9.5869    0.0000 C   0  0
   14.5966    9.9983    0.0000 C   0  0
   13.8783    9.5869    0.0000 C   0  0
   13.1601    9.9983    0.0000 C   0  0
   12.4418    9.5869    0.0000 C   0  0
   11.7236    9.9983    0.0000 C   0  0
   11.0053    9.5869    0.0000 C   0  0
   10.2871    9.9983    0.0000 C   0  0
    9.5688    9.5869    0.0000 C   0  0
    8.8506    9.9983    0.0000 C   0  0
    8.1323    9.5869    0.0000 C   0  0
    7.4141    9.9983    0.0000 C   0  0
    6.6959    9.5869    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010965

> <Synonyms>
LMGL03010965

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010965

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23671

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4781    7.3588    0.0000 C   0  0
   19.7652    6.9484    0.0000 C   0  0  1  0  0  0
   19.0527    7.3588    0.0000 C   0  0
   18.3398    6.9484    0.0000 O   0  0
   17.6273    7.3588    0.0000 C   0  0
   17.6273    8.1825    0.0000 O   0  0
   19.3534    6.2358    0.0000 O   0  0
   18.6407    5.8239    0.0000 C   0  0
   18.6407    5.0000    0.0000 O   0  0
   17.9282    6.2358    0.0000 C   0  0
   16.9146    6.9484    0.0000 C   0  0
   20.4781    8.1818    0.0000 O   0  0
   21.0600    8.7638    0.0000 C   0  0
   21.0600    9.5867    0.0000 C   0  0
   21.7727    8.3522    0.0000 O   0  0
   17.2100    5.8239    0.0000 C   0  0
   16.4918    6.2358    0.0000 C   0  0
   15.7735    5.8239    0.0000 C   0  0
   15.0553    6.2358    0.0000 C   0  0
   14.3371    5.8239    0.0000 C   0  0
   13.6188    6.2358    0.0000 C   0  0
   12.9006    5.8239    0.0000 C   0  0
   12.1824    6.2358    0.0000 C   0  0
   11.4641    5.8239    0.0000 C   0  0
   10.7459    6.2358    0.0000 C   0  0
   10.0277    5.8239    0.0000 C   0  0
    9.3094    6.2358    0.0000 C   0  0
    8.5912    5.8239    0.0000 C   0  0
    7.8729    6.2358    0.0000 C   0  0
    7.1547    5.8239    0.0000 C   0  0
    6.4365    6.2358    0.0000 C   0  0
    5.7182    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
   16.1965    7.3588    0.0000 C   0  0
   15.4783    6.9484    0.0000 C   0  0
   14.7600    7.3588    0.0000 C   0  0
   14.0418    6.9484    0.0000 C   0  0
   13.3236    7.3588    0.0000 C   0  0
   12.6053    6.9484    0.0000 C   0  0
   11.8871    7.3588    0.0000 C   0  0
   11.1689    7.3588    0.0000 C   0  0
   10.4506    6.9484    0.0000 C   0  0
    9.7324    7.3588    0.0000 C   0  0
    9.0141    6.9484    0.0000 C   0  0
    8.2959    7.3588    0.0000 C   0  0
    7.5777    6.9484    0.0000 C   0  0
    6.8594    7.3588    0.0000 C   0  0
    6.1412    6.9484    0.0000 C   0  0
   20.3423    9.9982    0.0000 C   0  0
   19.6241    9.5868    0.0000 C   0  0
   18.9058    9.9982    0.0000 C   0  0
   18.1876    9.5868    0.0000 C   0  0
   17.4694    9.9982    0.0000 C   0  0
   16.7511    9.5868    0.0000 C   0  0
   16.0329    9.9982    0.0000 C   0  0
   15.3147    9.5868    0.0000 C   0  0
   14.5964    9.9982    0.0000 C   0  0
   13.8782    9.5868    0.0000 C   0  0
   13.1600    9.9982    0.0000 C   0  0
   12.4417    9.5868    0.0000 C   0  0
   11.7235    9.9982    0.0000 C   0  0
   11.0053    9.5868    0.0000 C   0  0
   10.2870    9.9982    0.0000 C   0  0
    9.5688    9.5868    0.0000 C   0  0
    8.8505    9.9982    0.0000 C   0  0
    8.1323    9.5868    0.0000 C   0  0
    7.4141    9.9982    0.0000 C   0  0
    6.6958    9.5868    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010966

> <Synonyms>
LMGL03010966

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010966

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23672

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.7898    7.3636    0.0000 C   0  0
   19.0755    6.9524    0.0000 C   0  0  1  0  0  0
   18.3615    7.3636    0.0000 C   0  0
   17.6472    6.9524    0.0000 O   0  0
   16.9332    7.3636    0.0000 C   0  0
   16.9332    8.1889    0.0000 O   0  0
   18.6628    6.2383    0.0000 O   0  0
   17.9487    5.8255    0.0000 C   0  0
   17.9487    5.0000    0.0000 O   0  0
   17.2347    6.2383    0.0000 C   0  0
   16.2191    6.9524    0.0000 C   0  0
   19.7898    8.1882    0.0000 O   0  0
   20.3729    8.7714    0.0000 C   0  0
   20.3729    9.5960    0.0000 C   0  0
   21.0871    8.3590    0.0000 O   0  0
   16.5151    5.8255    0.0000 C   0  0
   15.7954    6.2383    0.0000 C   0  0
   15.0757    5.8255    0.0000 C   0  0
   14.3560    6.2383    0.0000 C   0  0
   13.6363    5.8255    0.0000 C   0  0
   12.9166    6.2383    0.0000 C   0  0
   12.1969    5.8255    0.0000 C   0  0
   11.4772    6.2383    0.0000 C   0  0
   10.7575    5.8255    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8255    0.0000 C   0  0
    8.5985    6.2383    0.0000 C   0  0
    7.8788    5.8255    0.0000 C   0  0
    7.1591    6.2383    0.0000 C   0  0
    6.4394    5.8255    0.0000 C   0  0
    5.7197    6.2383    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   15.4995    7.3636    0.0000 C   0  0
   14.7798    6.9524    0.0000 C   0  0
   14.0601    7.3636    0.0000 C   0  0
   13.3405    6.9524    0.0000 C   0  0
   12.6208    7.3636    0.0000 C   0  0
   11.9011    6.9524    0.0000 C   0  0
   11.1814    7.3636    0.0000 C   0  0
   10.4617    7.3636    0.0000 C   0  0
    9.7420    6.9524    0.0000 C   0  0
    9.0223    7.3636    0.0000 C   0  0
    8.3026    7.3636    0.0000 C   0  0
    7.5829    6.9524    0.0000 C   0  0
    6.8632    7.3636    0.0000 C   0  0
    6.1435    6.9524    0.0000 C   0  0
    5.4238    7.3636    0.0000 C   0  0
   19.6538   10.0084    0.0000 C   0  0
   18.9341    9.5961    0.0000 C   0  0
   18.2144   10.0084    0.0000 C   0  0
   17.4947    9.5961    0.0000 C   0  0
   16.7750   10.0084    0.0000 C   0  0
   16.0553    9.5961    0.0000 C   0  0
   15.3356   10.0084    0.0000 C   0  0
   14.6159    9.5961    0.0000 C   0  0
   13.8962   10.0084    0.0000 C   0  0
   13.1765    9.5961    0.0000 C   0  0
   12.4568   10.0084    0.0000 C   0  0
   11.7371    9.5961    0.0000 C   0  0
   11.0174   10.0084    0.0000 C   0  0
   10.2977    9.5961    0.0000 C   0  0
    9.5781   10.0084    0.0000 C   0  0
    8.8584    9.5961    0.0000 C   0  0
    8.1387   10.0084    0.0000 C   0  0
    7.4190    9.5961    0.0000 C   0  0
    6.6993   10.0084    0.0000 C   0  0
    5.9796    9.5961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010967

> <Synonyms>
LMGL03010967

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010967

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23673

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1164    7.3684    0.0000 C   0  0
   19.4006    6.9563    0.0000 C   0  0  1  0  0  0
   18.6852    7.3684    0.0000 C   0  0
   17.9694    6.9563    0.0000 O   0  0
   17.2540    7.3684    0.0000 C   0  0
   17.2540    8.1954    0.0000 O   0  0
   18.9870    6.2408    0.0000 O   0  0
   18.2715    5.8272    0.0000 C   0  0
   18.2715    5.0000    0.0000 O   0  0
   17.5560    6.2408    0.0000 C   0  0
   16.5384    6.9563    0.0000 C   0  0
   20.1164    8.1947    0.0000 O   0  0
   20.7006    8.7791    0.0000 C   0  0
   20.7006    9.6054    0.0000 C   0  0
   21.4162    8.3658    0.0000 O   0  0
   16.8350    5.8272    0.0000 C   0  0
   16.1138    6.2408    0.0000 C   0  0
   15.3927    5.8272    0.0000 C   0  0
   14.6715    6.2408    0.0000 C   0  0
   13.9504    5.8272    0.0000 C   0  0
   13.2292    6.2408    0.0000 C   0  0
   12.5080    5.8272    0.0000 C   0  0
   11.7869    5.8272    0.0000 C   0  0
   11.0657    6.2408    0.0000 C   0  0
   10.3446    5.8272    0.0000 C   0  0
    9.6234    5.8272    0.0000 C   0  0
    8.9023    6.2408    0.0000 C   0  0
    8.1811    5.8272    0.0000 C   0  0
    7.4599    5.8272    0.0000 C   0  0
    6.7388    6.2408    0.0000 C   0  0
    6.0176    5.8272    0.0000 C   0  0
   15.8174    7.3684    0.0000 C   0  0
   15.0962    6.9563    0.0000 C   0  0
   14.3750    7.3684    0.0000 C   0  0
   13.6539    6.9563    0.0000 C   0  0
   12.9327    7.3684    0.0000 C   0  0
   12.2116    6.9563    0.0000 C   0  0
   11.4904    7.3684    0.0000 C   0  0
   10.7693    6.9563    0.0000 C   0  0
   10.0481    7.3684    0.0000 C   0  0
    9.3269    6.9563    0.0000 C   0  0
    8.6058    7.3684    0.0000 C   0  0
    7.8846    6.9563    0.0000 C   0  0
    7.1635    7.3684    0.0000 C   0  0
    6.4423    6.9563    0.0000 C   0  0
    5.7212    7.3684    0.0000 C   0  0
    5.0000    6.9563    0.0000 C   0  0
   19.9800   10.0186    0.0000 C   0  0
   19.2589    9.6055    0.0000 C   0  0
   18.5377   10.0186    0.0000 C   0  0
   17.8166    9.6055    0.0000 C   0  0
   17.0954   10.0186    0.0000 C   0  0
   16.3743    9.6055    0.0000 C   0  0
   15.6531   10.0186    0.0000 C   0  0
   14.9319    9.6055    0.0000 C   0  0
   14.2108   10.0186    0.0000 C   0  0
   13.4896    9.6055    0.0000 C   0  0
   12.7685   10.0186    0.0000 C   0  0
   12.0473    9.6055    0.0000 C   0  0
   11.3262   10.0186    0.0000 C   0  0
   10.6050    9.6055    0.0000 C   0  0
    9.8838   10.0186    0.0000 C   0  0
    9.1627    9.6055    0.0000 C   0  0
    8.4415   10.0186    0.0000 C   0  0
    7.7204    9.6055    0.0000 C   0  0
    6.9992   10.0186    0.0000 C   0  0
    6.2781    9.6055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010968

> <Synonyms>
LMGL03010968

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010968

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23674

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1162    7.3684    0.0000 C   0  0
   19.4004    6.9563    0.0000 C   0  0  1  0  0  0
   18.6850    7.3684    0.0000 C   0  0
   17.9692    6.9563    0.0000 O   0  0
   17.2538    7.3684    0.0000 C   0  0
   17.2538    8.1954    0.0000 O   0  0
   18.9869    6.2408    0.0000 O   0  0
   18.2713    5.8272    0.0000 C   0  0
   18.2713    5.0000    0.0000 O   0  0
   17.5559    6.2408    0.0000 C   0  0
   16.5383    6.9563    0.0000 C   0  0
   20.1162    8.1947    0.0000 O   0  0
   20.7004    8.7790    0.0000 C   0  0
   20.7004    9.6053    0.0000 C   0  0
   21.4160    8.3658    0.0000 O   0  0
   16.8348    5.8272    0.0000 C   0  0
   16.1137    6.2408    0.0000 C   0  0
   15.3925    5.8272    0.0000 C   0  0
   14.6714    6.2408    0.0000 C   0  0
   13.9502    5.8272    0.0000 C   0  0
   13.2291    6.2408    0.0000 C   0  0
   12.5079    5.8272    0.0000 C   0  0
   11.7868    5.8272    0.0000 C   0  0
   11.0657    6.2408    0.0000 C   0  0
   10.3445    5.8272    0.0000 C   0  0
    9.6234    5.8272    0.0000 C   0  0
    8.9022    6.2408    0.0000 C   0  0
    8.1811    5.8272    0.0000 C   0  0
    7.4599    6.2408    0.0000 C   0  0
    6.7388    5.8272    0.0000 C   0  0
    6.0176    6.2408    0.0000 C   0  0
   15.8172    7.3684    0.0000 C   0  0
   15.0961    6.9563    0.0000 C   0  0
   14.3749    7.3684    0.0000 C   0  0
   13.6538    6.9563    0.0000 C   0  0
   12.9326    7.3684    0.0000 C   0  0
   12.2115    6.9563    0.0000 C   0  0
   11.4903    7.3684    0.0000 C   0  0
   10.7692    7.3684    0.0000 C   0  0
   10.0480    6.9563    0.0000 C   0  0
    9.3269    7.3684    0.0000 C   0  0
    8.6057    6.9563    0.0000 C   0  0
    7.8846    7.3684    0.0000 C   0  0
    7.1634    6.9563    0.0000 C   0  0
    6.4423    7.3684    0.0000 C   0  0
    5.7211    6.9563    0.0000 C   0  0
    5.0000    7.3684    0.0000 C   0  0
   19.9798   10.0185    0.0000 C   0  0
   19.2587    9.6054    0.0000 C   0  0
   18.5375   10.0185    0.0000 C   0  0
   17.8164    9.6054    0.0000 C   0  0
   17.0952   10.0185    0.0000 C   0  0
   16.3741    9.6054    0.0000 C   0  0
   15.6530   10.0185    0.0000 C   0  0
   14.9318    9.6054    0.0000 C   0  0
   14.2107   10.0185    0.0000 C   0  0
   13.4895    9.6054    0.0000 C   0  0
   12.7684   10.0185    0.0000 C   0  0
   12.0472    9.6054    0.0000 C   0  0
   11.3261   10.0185    0.0000 C   0  0
   10.6049    9.6054    0.0000 C   0  0
    9.8838   10.0185    0.0000 C   0  0
    9.1626    9.6054    0.0000 C   0  0
    8.4415   10.0185    0.0000 C   0  0
    7.7203    9.6054    0.0000 C   0  0
    6.9992   10.0185    0.0000 C   0  0
    6.2780    9.6054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010969

> <Synonyms>
LMGL03010969

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010969

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23675

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5405    7.3683    0.0000 C   0  0
   19.8248    6.9563    0.0000 C   0  0  1  0  0  0
   19.1094    7.3683    0.0000 C   0  0
   18.3937    6.9563    0.0000 O   0  0
   17.6782    7.3683    0.0000 C   0  0
   17.6782    8.1953    0.0000 O   0  0
   19.4113    6.2408    0.0000 O   0  0
   18.6957    5.8272    0.0000 C   0  0
   18.6957    5.0000    0.0000 O   0  0
   17.9803    6.2408    0.0000 C   0  0
   16.9627    6.9563    0.0000 C   0  0
   20.5405    8.1946    0.0000 O   0  0
   21.1248    8.7789    0.0000 C   0  0
   21.1248    9.6052    0.0000 C   0  0
   21.8404    8.3657    0.0000 O   0  0
   17.2593    5.8272    0.0000 C   0  0
   16.5382    6.2408    0.0000 C   0  0
   15.8170    5.8272    0.0000 C   0  0
   15.0959    6.2408    0.0000 C   0  0
   14.3747    5.8272    0.0000 C   0  0
   13.6536    6.2408    0.0000 C   0  0
   12.9325    5.8272    0.0000 C   0  0
   12.2113    6.2408    0.0000 C   0  0
   11.4902    5.8272    0.0000 C   0  0
   10.7691    5.8272    0.0000 C   0  0
   10.0479    6.2408    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6057    5.8272    0.0000 C   0  0
    7.8845    6.2408    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2408    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2408    0.0000 C   0  0
   16.2417    7.3683    0.0000 C   0  0
   15.5206    6.9563    0.0000 C   0  0
   14.7994    7.3683    0.0000 C   0  0
   14.0783    6.9563    0.0000 C   0  0
   13.3571    7.3683    0.0000 C   0  0
   12.6360    6.9563    0.0000 C   0  0
   11.9149    7.3683    0.0000 C   0  0
   11.1937    6.9563    0.0000 C   0  0
   10.4726    7.3683    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5881    7.3683    0.0000 C   0  0
    6.8669    6.9563    0.0000 C   0  0
   20.4042   10.0184    0.0000 C   0  0
   19.6831    9.6053    0.0000 C   0  0
   18.9620   10.0184    0.0000 C   0  0
   18.2408    9.6053    0.0000 C   0  0
   17.5197   10.0184    0.0000 C   0  0
   16.7986    9.6053    0.0000 C   0  0
   16.0774   10.0184    0.0000 C   0  0
   15.3563    9.6053    0.0000 C   0  0
   14.6352   10.0184    0.0000 C   0  0
   13.9140    9.6053    0.0000 C   0  0
   13.1929   10.0184    0.0000 C   0  0
   12.4718   10.0184    0.0000 C   0  0
   11.7506    9.6053    0.0000 C   0  0
   11.0295   10.0184    0.0000 C   0  0
   10.3084    9.6053    0.0000 C   0  0
    9.5872   10.0184    0.0000 C   0  0
    8.8661    9.6053    0.0000 C   0  0
    8.1449   10.0184    0.0000 C   0  0
    7.4238    9.6053    0.0000 C   0  0
    6.7027   10.0184    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010970

> <Synonyms>
LMGL03010970

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010970

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23676

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5403    7.3683    0.0000 C   0  0
   19.8246    6.9563    0.0000 C   0  0  1  0  0  0
   19.1092    7.3683    0.0000 C   0  0
   18.3935    6.9563    0.0000 O   0  0
   17.6781    7.3683    0.0000 C   0  0
   17.6781    8.1953    0.0000 O   0  0
   19.4111    6.2407    0.0000 O   0  0
   18.6956    5.8272    0.0000 C   0  0
   18.6956    5.0000    0.0000 O   0  0
   17.9801    6.2407    0.0000 C   0  0
   16.9626    6.9563    0.0000 C   0  0
   20.5403    8.1946    0.0000 O   0  0
   21.1245    8.7789    0.0000 C   0  0
   21.1245    9.6052    0.0000 C   0  0
   21.8402    8.3656    0.0000 O   0  0
   17.2591    5.8272    0.0000 C   0  0
   16.5380    6.2407    0.0000 C   0  0
   15.8169    5.8272    0.0000 C   0  0
   15.0957    6.2407    0.0000 C   0  0
   14.3746    5.8272    0.0000 C   0  0
   13.6535    6.2407    0.0000 C   0  0
   12.9324    5.8272    0.0000 C   0  0
   12.2112    6.2407    0.0000 C   0  0
   11.4901    5.8272    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2407    0.0000 C   0  0
    9.3267    5.8272    0.0000 C   0  0
    8.6056    6.2407    0.0000 C   0  0
    7.8845    5.8272    0.0000 C   0  0
    7.1634    6.2407    0.0000 C   0  0
    6.4422    5.8272    0.0000 C   0  0
    5.7211    6.2407    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.2415    7.3683    0.0000 C   0  0
   15.5204    6.9563    0.0000 C   0  0
   14.7993    7.3683    0.0000 C   0  0
   14.0782    6.9563    0.0000 C   0  0
   13.3570    7.3683    0.0000 C   0  0
   12.6359    6.9563    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4725    6.9563    0.0000 C   0  0
    9.7514    7.3683    0.0000 C   0  0
    9.0303    6.9563    0.0000 C   0  0
    8.3092    7.3683    0.0000 C   0  0
    7.5880    6.9563    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
   20.4040   10.0183    0.0000 C   0  0
   19.6829    9.6053    0.0000 C   0  0
   18.9618   10.0183    0.0000 C   0  0
   18.2407    9.6053    0.0000 C   0  0
   17.5195   10.0183    0.0000 C   0  0
   16.7984    9.6053    0.0000 C   0  0
   16.0773   10.0183    0.0000 C   0  0
   15.3562    9.6053    0.0000 C   0  0
   14.6350   10.0183    0.0000 C   0  0
   13.9139    9.6053    0.0000 C   0  0
   13.1928   10.0183    0.0000 C   0  0
   12.4717   10.0183    0.0000 C   0  0
   11.7505    9.6053    0.0000 C   0  0
   11.0294   10.0183    0.0000 C   0  0
   10.3083    9.6053    0.0000 C   0  0
    9.5872   10.0183    0.0000 C   0  0
    8.8660    9.6053    0.0000 C   0  0
    8.1449   10.0183    0.0000 C   0  0
    7.4238    9.6053    0.0000 C   0  0
    6.7027   10.0183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010971

> <Synonyms>
LMGL03010971

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010971

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23677

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4782    7.3588    0.0000 C   0  0
   19.7654    6.9484    0.0000 C   0  0  1  0  0  0
   19.0528    7.3588    0.0000 C   0  0
   18.3400    6.9484    0.0000 O   0  0
   17.6274    7.3588    0.0000 C   0  0
   17.6274    8.1825    0.0000 O   0  0
   19.3535    6.2358    0.0000 O   0  0
   18.6408    5.8239    0.0000 C   0  0
   18.6408    5.0000    0.0000 O   0  0
   17.9283    6.2358    0.0000 C   0  0
   16.9147    6.9484    0.0000 C   0  0
   20.4782    8.1818    0.0000 O   0  0
   21.0601    8.7638    0.0000 C   0  0
   21.0601    9.5868    0.0000 C   0  0
   21.7729    8.3522    0.0000 O   0  0
   17.2101    5.8239    0.0000 C   0  0
   16.4919    6.2358    0.0000 C   0  0
   15.7736    5.8239    0.0000 C   0  0
   15.0554    6.2358    0.0000 C   0  0
   14.3372    5.8239    0.0000 C   0  0
   13.6189    6.2358    0.0000 C   0  0
   12.9007    5.8239    0.0000 C   0  0
   12.1824    6.2358    0.0000 C   0  0
   11.4642    5.8239    0.0000 C   0  0
   10.7459    6.2358    0.0000 C   0  0
   10.0277    5.8239    0.0000 C   0  0
    9.3095    6.2358    0.0000 C   0  0
    8.5912    5.8239    0.0000 C   0  0
    7.8730    6.2358    0.0000 C   0  0
    7.1547    5.8239    0.0000 C   0  0
    6.4365    6.2358    0.0000 C   0  0
    5.7182    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
   16.1966    7.3588    0.0000 C   0  0
   15.4784    6.9484    0.0000 C   0  0
   14.7601    7.3588    0.0000 C   0  0
   14.0419    6.9484    0.0000 C   0  0
   13.3236    7.3588    0.0000 C   0  0
   12.6054    6.9484    0.0000 C   0  0
   11.8871    7.3588    0.0000 C   0  0
   11.1689    6.9484    0.0000 C   0  0
   10.4507    7.3588    0.0000 C   0  0
    9.7324    6.9484    0.0000 C   0  0
    9.0142    7.3588    0.0000 C   0  0
    8.2959    6.9484    0.0000 C   0  0
    7.5777    7.3588    0.0000 C   0  0
    6.8594    6.9484    0.0000 C   0  0
    6.1412    7.3588    0.0000 C   0  0
   20.3425    9.9983    0.0000 C   0  0
   19.6242    9.5869    0.0000 C   0  0
   18.9060    9.9983    0.0000 C   0  0
   18.1877    9.5869    0.0000 C   0  0
   17.4695    9.9983    0.0000 C   0  0
   16.7512    9.5869    0.0000 C   0  0
   16.0330    9.9983    0.0000 C   0  0
   15.3148    9.5869    0.0000 C   0  0
   14.5965    9.9983    0.0000 C   0  0
   13.8783    9.5869    0.0000 C   0  0
   13.1600    9.9983    0.0000 C   0  0
   12.4418    9.9983    0.0000 C   0  0
   11.7235    9.5869    0.0000 C   0  0
   11.0053    9.9983    0.0000 C   0  0
   10.2871    9.5869    0.0000 C   0  0
    9.5688    9.9983    0.0000 C   0  0
    8.8506    9.5869    0.0000 C   0  0
    8.1323    9.9983    0.0000 C   0  0
    7.4141    9.5869    0.0000 C   0  0
    6.6959    9.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010972

> <Synonyms>
LMGL03010972

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010972

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23678

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.7899    7.3636    0.0000 C   0  0
   19.0756    6.9524    0.0000 C   0  0  1  0  0  0
   18.3616    7.3636    0.0000 C   0  0
   17.6473    6.9524    0.0000 O   0  0
   16.9333    7.3636    0.0000 C   0  0
   16.9333    8.1890    0.0000 O   0  0
   18.6629    6.2383    0.0000 O   0  0
   17.9488    5.8256    0.0000 C   0  0
   17.9488    5.0000    0.0000 O   0  0
   17.2348    6.2383    0.0000 C   0  0
   16.2192    6.9524    0.0000 C   0  0
   19.7899    8.1883    0.0000 O   0  0
   20.3730    8.7714    0.0000 C   0  0
   20.3730    9.5961    0.0000 C   0  0
   21.0872    8.3590    0.0000 O   0  0
   16.5152    5.8256    0.0000 C   0  0
   15.7955    6.2383    0.0000 C   0  0
   15.0758    5.8256    0.0000 C   0  0
   14.3561    6.2383    0.0000 C   0  0
   13.6364    5.8256    0.0000 C   0  0
   12.9167    6.2383    0.0000 C   0  0
   12.1970    5.8256    0.0000 C   0  0
   11.4773    6.2383    0.0000 C   0  0
   10.7576    5.8256    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8256    0.0000 C   0  0
    8.5985    6.2383    0.0000 C   0  0
    7.8788    5.8256    0.0000 C   0  0
    7.1591    6.2383    0.0000 C   0  0
    6.4394    5.8256    0.0000 C   0  0
    5.7197    6.2383    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   15.4996    7.3636    0.0000 C   0  0
   14.7799    6.9524    0.0000 C   0  0
   14.0602    7.3636    0.0000 C   0  0
   13.3405    6.9524    0.0000 C   0  0
   12.6208    7.3636    0.0000 C   0  0
   11.9011    6.9524    0.0000 C   0  0
   11.1814    7.3636    0.0000 C   0  0
   10.4617    7.3636    0.0000 C   0  0
    9.7420    6.9524    0.0000 C   0  0
    9.0223    7.3636    0.0000 C   0  0
    8.3026    6.9524    0.0000 C   0  0
    7.5829    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
    6.1435    7.3636    0.0000 C   0  0
    5.4238    6.9524    0.0000 C   0  0
   19.6539   10.0084    0.0000 C   0  0
   18.9342    9.5962    0.0000 C   0  0
   18.2145   10.0084    0.0000 C   0  0
   17.4948    9.5962    0.0000 C   0  0
   16.7751   10.0084    0.0000 C   0  0
   16.0554    9.5962    0.0000 C   0  0
   15.3357   10.0084    0.0000 C   0  0
   14.6160    9.5962    0.0000 C   0  0
   13.8963   10.0084    0.0000 C   0  0
   13.1766    9.5962    0.0000 C   0  0
   12.4569   10.0084    0.0000 C   0  0
   11.7372   10.0084    0.0000 C   0  0
   11.0175    9.5962    0.0000 C   0  0
   10.2978   10.0084    0.0000 C   0  0
    9.5781    9.5962    0.0000 C   0  0
    8.8584   10.0084    0.0000 C   0  0
    8.1387    9.5962    0.0000 C   0  0
    7.4190   10.0084    0.0000 C   0  0
    6.6993    9.5962    0.0000 C   0  0
    5.9796   10.0084    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010973

> <Synonyms>
LMGL03010973

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010973

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23679

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4841    7.3830    0.0000 C   0  0
   18.7640    6.9684    0.0000 C   0  0  1  0  0  0
   18.0441    7.3830    0.0000 C   0  0
   17.3239    6.9684    0.0000 O   0  0
   16.6041    7.3830    0.0000 C   0  0
   16.6041    8.2152    0.0000 O   0  0
   18.3478    6.2485    0.0000 O   0  0
   17.6279    5.8323    0.0000 C   0  0
   17.6279    5.0000    0.0000 O   0  0
   16.9080    6.2485    0.0000 C   0  0
   15.8841    6.9684    0.0000 C   0  0
   19.4841    8.2145    0.0000 O   0  0
   20.0720    8.8024    0.0000 C   0  0
   20.0720    9.6338    0.0000 C   0  0
   20.7921    8.3866    0.0000 O   0  0
   16.1825    5.8323    0.0000 C   0  0
   15.4569    6.2485    0.0000 C   0  0
   14.7313    5.8323    0.0000 C   0  0
   14.0057    6.2485    0.0000 C   0  0
   13.2800    5.8323    0.0000 C   0  0
   12.5544    6.2485    0.0000 C   0  0
   11.8288    5.8323    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    5.8323    0.0000 C   0  0
    8.2008    6.2485    0.0000 C   0  0
    7.4751    5.8323    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2485    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.1586    7.3830    0.0000 C   0  0
   14.4330    6.9684    0.0000 C   0  0
   13.7074    7.3830    0.0000 C   0  0
   12.9817    6.9684    0.0000 C   0  0
   12.2561    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    7.3830    0.0000 C   0  0
    9.3537    6.9684    0.0000 C   0  0
    8.6281    7.3830    0.0000 C   0  0
    7.9025    7.3830    0.0000 C   0  0
    7.1768    6.9684    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   19.3470   10.0496    0.0000 C   0  0
   18.6214    9.6339    0.0000 C   0  0
   17.8958   10.0496    0.0000 C   0  0
   17.1701    9.6339    0.0000 C   0  0
   16.4445   10.0496    0.0000 C   0  0
   15.7189    9.6339    0.0000 C   0  0
   14.9933   10.0496    0.0000 C   0  0
   14.2677    9.6339    0.0000 C   0  0
   13.5421   10.0496    0.0000 C   0  0
   12.8165    9.6339    0.0000 C   0  0
   12.0908   10.0496    0.0000 C   0  0
   11.3652   10.0496    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0496    0.0000 C   0  0
    9.1884    9.6339    0.0000 C   0  0
    8.4628   10.0496    0.0000 C   0  0
    7.7372    9.6339    0.0000 C   0  0
    7.0116   10.0496    0.0000 C   0  0
    6.2859    9.6339    0.0000 C   0  0
    5.5603   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010974

> <Synonyms>
LMGL03010974

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010974

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23680

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1163    7.3684    0.0000 C   0  0
   19.4005    6.9563    0.0000 C   0  0  1  0  0  0
   18.6851    7.3684    0.0000 C   0  0
   17.9694    6.9563    0.0000 O   0  0
   17.2539    7.3684    0.0000 C   0  0
   17.2539    8.1954    0.0000 O   0  0
   18.9870    6.2408    0.0000 O   0  0
   18.2714    5.8272    0.0000 C   0  0
   18.2714    5.0000    0.0000 O   0  0
   17.5560    6.2408    0.0000 C   0  0
   16.5384    6.9563    0.0000 C   0  0
   20.1163    8.1947    0.0000 O   0  0
   20.7005    8.7790    0.0000 C   0  0
   20.7005    9.6054    0.0000 C   0  0
   21.4162    8.3658    0.0000 O   0  0
   16.8349    5.8272    0.0000 C   0  0
   16.1138    6.2408    0.0000 C   0  0
   15.3926    5.8272    0.0000 C   0  0
   14.6715    6.2408    0.0000 C   0  0
   13.9503    5.8272    0.0000 C   0  0
   13.2292    6.2408    0.0000 C   0  0
   12.5080    5.8272    0.0000 C   0  0
   11.7869    5.8272    0.0000 C   0  0
   11.0657    6.2408    0.0000 C   0  0
   10.3446    5.8272    0.0000 C   0  0
    9.6234    5.8272    0.0000 C   0  0
    8.9022    6.2408    0.0000 C   0  0
    8.1811    5.8272    0.0000 C   0  0
    7.4599    6.2408    0.0000 C   0  0
    6.7388    5.8272    0.0000 C   0  0
    6.0176    6.2408    0.0000 C   0  0
   15.8173    7.3684    0.0000 C   0  0
   15.0962    6.9563    0.0000 C   0  0
   14.3750    7.3684    0.0000 C   0  0
   13.6538    6.9563    0.0000 C   0  0
   12.9327    7.3684    0.0000 C   0  0
   12.2115    6.9563    0.0000 C   0  0
   11.4904    7.3684    0.0000 C   0  0
   10.7692    6.9563    0.0000 C   0  0
   10.0481    7.3684    0.0000 C   0  0
    9.3269    6.9563    0.0000 C   0  0
    8.6058    7.3684    0.0000 C   0  0
    7.8846    6.9563    0.0000 C   0  0
    7.1635    7.3684    0.0000 C   0  0
    6.4423    6.9563    0.0000 C   0  0
    5.7212    7.3684    0.0000 C   0  0
    5.0000    6.9563    0.0000 C   0  0
   19.9800   10.0185    0.0000 C   0  0
   19.2588    9.6055    0.0000 C   0  0
   18.5377   10.0185    0.0000 C   0  0
   17.8165    9.6055    0.0000 C   0  0
   17.0954   10.0185    0.0000 C   0  0
   16.3742    9.6055    0.0000 C   0  0
   15.6530   10.0185    0.0000 C   0  0
   14.9319    9.6055    0.0000 C   0  0
   14.2107   10.0185    0.0000 C   0  0
   13.4896    9.6055    0.0000 C   0  0
   12.7684   10.0185    0.0000 C   0  0
   12.0473   10.0185    0.0000 C   0  0
   11.3261    9.6055    0.0000 C   0  0
   10.6050   10.0185    0.0000 C   0  0
    9.8838    9.6055    0.0000 C   0  0
    9.1627   10.0185    0.0000 C   0  0
    8.4415    9.6055    0.0000 C   0  0
    7.7204   10.0185    0.0000 C   0  0
    6.9992    9.6055    0.0000 C   0  0
    6.2780   10.0185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010975

> <Synonyms>
LMGL03010975

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010975

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23681

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5714    7.3730    0.0000 C   0  0
   19.8543    6.9602    0.0000 C   0  0  1  0  0  0
   19.1374    7.3730    0.0000 C   0  0
   18.4203    6.9602    0.0000 O   0  0
   17.7034    7.3730    0.0000 C   0  0
   17.7034    8.2017    0.0000 O   0  0
   19.4399    6.2432    0.0000 O   0  0
   18.7230    5.8288    0.0000 C   0  0
   18.7230    5.0000    0.0000 O   0  0
   18.0061    6.2432    0.0000 C   0  0
   16.9865    6.9602    0.0000 C   0  0
   20.5714    8.2010    0.0000 O   0  0
   21.1568    8.7865    0.0000 C   0  0
   21.1568    9.6144    0.0000 C   0  0
   21.8739    8.3724    0.0000 O   0  0
   17.2837    5.8288    0.0000 C   0  0
   16.5611    6.2432    0.0000 C   0  0
   15.8385    5.8288    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3934    5.8288    0.0000 C   0  0
   13.6708    6.2432    0.0000 C   0  0
   12.9482    5.8288    0.0000 C   0  0
   12.2257    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7805    5.8288    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6128    6.2432    0.0000 C   0  0
    7.8903    5.8288    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8288    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8288    0.0000 C   0  0
   16.2640    7.3730    0.0000 C   0  0
   15.5415    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0963    6.9602    0.0000 C   0  0
   13.3738    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2061    6.9602    0.0000 C   0  0
   10.4835    7.3730    0.0000 C   0  0
    9.7609    6.9602    0.0000 C   0  0
    9.0384    7.3730    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8706    6.9602    0.0000 C   0  0
   20.4349   10.0284    0.0000 C   0  0
   19.7123    9.6145    0.0000 C   0  0
   18.9897   10.0284    0.0000 C   0  0
   18.2672    9.6145    0.0000 C   0  0
   17.5446   10.0284    0.0000 C   0  0
   16.8220    9.6145    0.0000 C   0  0
   16.0994   10.0284    0.0000 C   0  0
   15.3769    9.6145    0.0000 C   0  0
   14.6543    9.6145    0.0000 C   0  0
   13.9317   10.0284    0.0000 C   0  0
   13.2092    9.6145    0.0000 C   0  0
   12.4866    9.6145    0.0000 C   0  0
   11.7640   10.0284    0.0000 C   0  0
   11.0415    9.6145    0.0000 C   0  0
   10.3189    9.6145    0.0000 C   0  0
    9.5963   10.0284    0.0000 C   0  0
    8.8738    9.6145    0.0000 C   0  0
    8.1512   10.0284    0.0000 C   0  0
    7.4286    9.6145    0.0000 C   0  0
    6.7061   10.0284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010977

> <Synonyms>
LMGL03010977

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010977

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23682

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5712    7.3730    0.0000 C   0  0
   19.8541    6.9601    0.0000 C   0  0  1  0  0  0
   19.1373    7.3730    0.0000 C   0  0
   18.4201    6.9601    0.0000 O   0  0
   17.7033    7.3730    0.0000 C   0  0
   17.7033    8.2016    0.0000 O   0  0
   19.4397    6.2432    0.0000 O   0  0
   18.7228    5.8288    0.0000 C   0  0
   18.7228    5.0000    0.0000 O   0  0
   18.0059    6.2432    0.0000 C   0  0
   16.9863    6.9601    0.0000 C   0  0
   20.5712    8.2009    0.0000 O   0  0
   21.1566    8.7864    0.0000 C   0  0
   21.1566    9.6143    0.0000 C   0  0
   21.8736    8.3723    0.0000 O   0  0
   17.2835    5.8288    0.0000 C   0  0
   16.5609    6.2432    0.0000 C   0  0
   15.8384    5.8288    0.0000 C   0  0
   15.1158    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6707    6.2432    0.0000 C   0  0
   12.9481    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5030    5.8288    0.0000 C   0  0
   10.7805    6.2432    0.0000 C   0  0
   10.0579    5.8288    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6128    5.8288    0.0000 C   0  0
    7.8902    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2639    7.3730    0.0000 C   0  0
   15.5413    6.9601    0.0000 C   0  0
   14.8188    7.3730    0.0000 C   0  0
   14.0962    6.9601    0.0000 C   0  0
   13.3736    7.3730    0.0000 C   0  0
   12.6511    6.9601    0.0000 C   0  0
   11.9285    7.3730    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4834    6.9601    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0383    6.9601    0.0000 C   0  0
    8.3157    7.3730    0.0000 C   0  0
    7.5932    6.9601    0.0000 C   0  0
    6.8706    7.3730    0.0000 C   0  0
   20.4346   10.0283    0.0000 C   0  0
   19.7121    9.6144    0.0000 C   0  0
   18.9895   10.0283    0.0000 C   0  0
   18.2670    9.6144    0.0000 C   0  0
   17.5444   10.0283    0.0000 C   0  0
   16.8219    9.6144    0.0000 C   0  0
   16.0993   10.0283    0.0000 C   0  0
   15.3767    9.6144    0.0000 C   0  0
   14.6542    9.6144    0.0000 C   0  0
   13.9316   10.0283    0.0000 C   0  0
   13.2091    9.6144    0.0000 C   0  0
   12.4865    9.6144    0.0000 C   0  0
   11.7639   10.0283    0.0000 C   0  0
   11.0414    9.6144    0.0000 C   0  0
   10.3188    9.6144    0.0000 C   0  0
    9.5963   10.0283    0.0000 C   0  0
    8.8737    9.6144    0.0000 C   0  0
    8.1512   10.0283    0.0000 C   0  0
    7.4286    9.6144    0.0000 C   0  0
    6.7060   10.0283    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010978

> <Synonyms>
LMGL03010978

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010978

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23683

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8195    7.3683    0.0000 C   0  0
   19.1038    6.9563    0.0000 C   0  0  1  0  0  0
   18.3883    7.3683    0.0000 C   0  0
   17.6726    6.9563    0.0000 O   0  0
   16.9572    7.3683    0.0000 C   0  0
   16.9572    8.1953    0.0000 O   0  0
   18.6902    6.2408    0.0000 O   0  0
   17.9747    5.8272    0.0000 C   0  0
   17.9747    5.0000    0.0000 O   0  0
   17.2592    6.2408    0.0000 C   0  0
   16.2416    6.9563    0.0000 C   0  0
   19.8195    8.1946    0.0000 O   0  0
   20.4037    8.7790    0.0000 C   0  0
   20.4037    9.6053    0.0000 C   0  0
   21.1193    8.3657    0.0000 O   0  0
   16.5382    5.8272    0.0000 C   0  0
   15.8171    6.2408    0.0000 C   0  0
   15.0959    5.8272    0.0000 C   0  0
   14.3748    6.2408    0.0000 C   0  0
   13.6537    5.8272    0.0000 C   0  0
   12.9325    6.2408    0.0000 C   0  0
   12.2114    5.8272    0.0000 C   0  0
   11.4902    6.2408    0.0000 C   0  0
   10.7691    5.8272    0.0000 C   0  0
   10.0480    6.2408    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6057    6.2408    0.0000 C   0  0
    7.8846    5.8272    0.0000 C   0  0
    7.1634    6.2408    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2408    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   15.5206    7.3683    0.0000 C   0  0
   14.7995    6.9563    0.0000 C   0  0
   14.0783    7.3683    0.0000 C   0  0
   13.3572    6.9563    0.0000 C   0  0
   12.6360    7.3683    0.0000 C   0  0
   11.9149    6.9563    0.0000 C   0  0
   11.1938    7.3683    0.0000 C   0  0
   10.4726    6.9563    0.0000 C   0  0
    9.7515    7.3683    0.0000 C   0  0
    9.0304    6.9563    0.0000 C   0  0
    8.3092    7.3683    0.0000 C   0  0
    7.5881    6.9563    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
    6.1458    6.9563    0.0000 C   0  0
    5.4247    7.3683    0.0000 C   0  0
   19.6832   10.0184    0.0000 C   0  0
   18.9620    9.6054    0.0000 C   0  0
   18.2409   10.0184    0.0000 C   0  0
   17.5198    9.6054    0.0000 C   0  0
   16.7986   10.0184    0.0000 C   0  0
   16.0775    9.6054    0.0000 C   0  0
   15.3563   10.0184    0.0000 C   0  0
   14.6352    9.6054    0.0000 C   0  0
   13.9141    9.6054    0.0000 C   0  0
   13.1929   10.0184    0.0000 C   0  0
   12.4718    9.6054    0.0000 C   0  0
   11.7507    9.6054    0.0000 C   0  0
   11.0295   10.0184    0.0000 C   0  0
   10.3084    9.6054    0.0000 C   0  0
    9.5872    9.6054    0.0000 C   0  0
    8.8661   10.0184    0.0000 C   0  0
    8.1450    9.6054    0.0000 C   0  0
    7.4238   10.0184    0.0000 C   0  0
    6.7027    9.6054    0.0000 C   0  0
    5.9815   10.0184    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010979

> <Synonyms>
LMGL03010979

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010979

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23684

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5138    7.3879    0.0000 C   0  0
   18.7921    6.9725    0.0000 C   0  0  1  0  0  0
   18.0708    7.3879    0.0000 C   0  0
   17.3491    6.9725    0.0000 O   0  0
   16.6278    7.3879    0.0000 C   0  0
   16.6278    8.2217    0.0000 O   0  0
   18.3751    6.2510    0.0000 O   0  0
   17.6537    5.8340    0.0000 C   0  0
   17.6537    5.0000    0.0000 O   0  0
   16.9324    6.2510    0.0000 C   0  0
   15.9063    6.9725    0.0000 C   0  0
   19.5138    8.2210    0.0000 O   0  0
   20.1028    8.8102    0.0000 C   0  0
   20.1028    9.6433    0.0000 C   0  0
   20.8243    8.3935    0.0000 O   0  0
   16.2054    5.8340    0.0000 C   0  0
   15.4783    6.2510    0.0000 C   0  0
   14.7512    5.8340    0.0000 C   0  0
   14.0241    6.2510    0.0000 C   0  0
   13.2970    5.8340    0.0000 C   0  0
   12.5699    6.2510    0.0000 C   0  0
   11.8428    5.8340    0.0000 C   0  0
   11.1157    5.8340    0.0000 C   0  0
   10.3886    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.1793    7.3879    0.0000 C   0  0
   14.4523    6.9725    0.0000 C   0  0
   13.7252    7.3879    0.0000 C   0  0
   12.9981    6.9725    0.0000 C   0  0
   12.2710    7.3879    0.0000 C   0  0
   11.5439    6.9725    0.0000 C   0  0
   10.8168    7.3879    0.0000 C   0  0
   10.0897    7.3879    0.0000 C   0  0
    9.3626    6.9725    0.0000 C   0  0
    8.6355    7.3879    0.0000 C   0  0
    7.9084    6.9725    0.0000 C   0  0
    7.1813    7.3879    0.0000 C   0  0
    6.4542    6.9725    0.0000 C   0  0
    5.7271    7.3879    0.0000 C   0  0
    5.0000    6.9725    0.0000 C   0  0
   19.3763   10.0599    0.0000 C   0  0
   18.6492    9.6434    0.0000 C   0  0
   17.9221   10.0599    0.0000 C   0  0
   17.1950    9.6434    0.0000 C   0  0
   16.4679   10.0599    0.0000 C   0  0
   15.7408    9.6434    0.0000 C   0  0
   15.0137   10.0599    0.0000 C   0  0
   14.2866    9.6434    0.0000 C   0  0
   13.5595    9.6434    0.0000 C   0  0
   12.8324   10.0599    0.0000 C   0  0
   12.1053    9.6434    0.0000 C   0  0
   11.3783    9.6434    0.0000 C   0  0
   10.6512   10.0599    0.0000 C   0  0
    9.9241    9.6434    0.0000 C   0  0
    9.1970    9.6434    0.0000 C   0  0
    8.4699   10.0599    0.0000 C   0  0
    7.7428    9.6434    0.0000 C   0  0
    7.0157   10.0599    0.0000 C   0  0
    6.2886    9.6434    0.0000 C   0  0
    5.5615   10.0599    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010980

> <Synonyms>
LMGL03010980

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010980

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23685

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5136    7.3879    0.0000 C   0  0
   18.7919    6.9724    0.0000 C   0  0  1  0  0  0
   18.0706    7.3879    0.0000 C   0  0
   17.3490    6.9724    0.0000 O   0  0
   16.6276    7.3879    0.0000 C   0  0
   16.6276    8.2217    0.0000 O   0  0
   18.3750    6.2510    0.0000 O   0  0
   17.6535    5.8340    0.0000 C   0  0
   17.6535    5.0000    0.0000 O   0  0
   16.9322    6.2510    0.0000 C   0  0
   15.9062    6.9724    0.0000 C   0  0
   19.5136    8.2210    0.0000 O   0  0
   20.1026    8.8101    0.0000 C   0  0
   20.1026    9.6433    0.0000 C   0  0
   20.8241    8.3935    0.0000 O   0  0
   16.2052    5.8340    0.0000 C   0  0
   15.4781    6.2510    0.0000 C   0  0
   14.7510    5.8340    0.0000 C   0  0
   14.0239    6.2510    0.0000 C   0  0
   13.2969    5.8340    0.0000 C   0  0
   12.5698    6.2510    0.0000 C   0  0
   11.8427    5.8340    0.0000 C   0  0
   11.1156    5.8340    0.0000 C   0  0
   10.3885    6.2510    0.0000 C   0  0
    9.6614    5.8340    0.0000 C   0  0
    8.9343    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    6.2510    0.0000 C   0  0
    6.0260    5.8340    0.0000 C   0  0
    5.2989    6.2510    0.0000 C   0  0
   15.1792    7.3879    0.0000 C   0  0
   14.4521    6.9724    0.0000 C   0  0
   13.7250    7.3879    0.0000 C   0  0
   12.9979    6.9724    0.0000 C   0  0
   12.2709    7.3879    0.0000 C   0  0
   11.5438    6.9724    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0896    7.3879    0.0000 C   0  0
    9.3625    6.9724    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9083    7.3879    0.0000 C   0  0
    7.1813    6.9724    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9724    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3761   10.0598    0.0000 C   0  0
   18.6490    9.6434    0.0000 C   0  0
   17.9219   10.0598    0.0000 C   0  0
   17.1949    9.6434    0.0000 C   0  0
   16.4678   10.0598    0.0000 C   0  0
   15.7407    9.6434    0.0000 C   0  0
   15.0136   10.0598    0.0000 C   0  0
   14.2865    9.6434    0.0000 C   0  0
   13.5594    9.6434    0.0000 C   0  0
   12.8323   10.0598    0.0000 C   0  0
   12.1052    9.6434    0.0000 C   0  0
   11.3782    9.6434    0.0000 C   0  0
   10.6511   10.0598    0.0000 C   0  0
    9.9240    9.6434    0.0000 C   0  0
    9.1969    9.6434    0.0000 C   0  0
    8.4698   10.0598    0.0000 C   0  0
    7.7427    9.6434    0.0000 C   0  0
    7.0156   10.0598    0.0000 C   0  0
    6.2886    9.6434    0.0000 C   0  0
    5.5615   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010981

> <Synonyms>
LMGL03010981

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010981

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23686

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1463    7.3731    0.0000 C   0  0
   19.4292    6.9602    0.0000 C   0  0  1  0  0  0
   18.7123    7.3731    0.0000 C   0  0
   17.9951    6.9602    0.0000 O   0  0
   17.2783    7.3731    0.0000 C   0  0
   17.2783    8.2018    0.0000 O   0  0
   19.0148    6.2433    0.0000 O   0  0
   18.2978    5.8289    0.0000 C   0  0
   18.2978    5.0000    0.0000 O   0  0
   17.5810    6.2433    0.0000 C   0  0
   16.5613    6.9602    0.0000 C   0  0
   20.1463    8.2011    0.0000 O   0  0
   20.7317    8.7866    0.0000 C   0  0
   20.7317    9.6145    0.0000 C   0  0
   21.4488    8.3725    0.0000 O   0  0
   16.8585    5.8289    0.0000 C   0  0
   16.1359    6.2433    0.0000 C   0  0
   15.4133    5.8289    0.0000 C   0  0
   14.6907    6.2433    0.0000 C   0  0
   13.9681    5.8289    0.0000 C   0  0
   13.2455    6.2433    0.0000 C   0  0
   12.5229    5.8289    0.0000 C   0  0
   11.8004    5.8289    0.0000 C   0  0
   11.0778    6.2433    0.0000 C   0  0
   10.3552    5.8289    0.0000 C   0  0
    9.6326    6.2433    0.0000 C   0  0
    8.9100    5.8289    0.0000 C   0  0
    8.1874    6.2433    0.0000 C   0  0
    7.4648    5.8289    0.0000 C   0  0
    6.7422    6.2433    0.0000 C   0  0
    6.0197    5.8289    0.0000 C   0  0
   15.8388    7.3731    0.0000 C   0  0
   15.1162    6.9602    0.0000 C   0  0
   14.3936    7.3731    0.0000 C   0  0
   13.6711    6.9602    0.0000 C   0  0
   12.9485    7.3731    0.0000 C   0  0
   12.2259    6.9602    0.0000 C   0  0
   11.5033    7.3731    0.0000 C   0  0
   10.7807    6.9602    0.0000 C   0  0
   10.0581    7.3731    0.0000 C   0  0
    9.3355    6.9602    0.0000 C   0  0
    8.6129    7.3731    0.0000 C   0  0
    7.8904    6.9602    0.0000 C   0  0
    7.1678    7.3731    0.0000 C   0  0
    6.4452    6.9602    0.0000 C   0  0
    5.7226    7.3731    0.0000 C   0  0
    5.0000    6.9602    0.0000 C   0  0
   20.0098   10.0285    0.0000 C   0  0
   19.2872    9.6146    0.0000 C   0  0
   18.5646   10.0285    0.0000 C   0  0
   17.8420    9.6146    0.0000 C   0  0
   17.1194   10.0285    0.0000 C   0  0
   16.3968    9.6146    0.0000 C   0  0
   15.6742   10.0285    0.0000 C   0  0
   14.9516    9.6146    0.0000 C   0  0
   14.2290    9.6146    0.0000 C   0  0
   13.5065   10.0285    0.0000 C   0  0
   12.7839    9.6146    0.0000 C   0  0
   12.0613    9.6146    0.0000 C   0  0
   11.3387   10.0285    0.0000 C   0  0
   10.6161    9.6146    0.0000 C   0  0
    9.8935    9.6146    0.0000 C   0  0
    9.1709   10.0285    0.0000 C   0  0
    8.4483    9.6146    0.0000 C   0  0
    7.7258   10.0285    0.0000 C   0  0
    7.0032    9.6146    0.0000 C   0  0
    6.2806   10.0285    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010982

> <Synonyms>
LMGL03010982

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010982

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23687

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5096    7.3636    0.0000 C   0  0
   19.7953    6.9524    0.0000 C   0  0  1  0  0  0
   19.0813    7.3636    0.0000 C   0  0
   18.3670    6.9524    0.0000 O   0  0
   17.6530    7.3636    0.0000 C   0  0
   17.6530    8.1890    0.0000 O   0  0
   19.3825    6.2383    0.0000 O   0  0
   18.6684    5.8256    0.0000 C   0  0
   18.6684    5.0000    0.0000 O   0  0
   17.9544    6.2383    0.0000 C   0  0
   16.9389    6.9524    0.0000 C   0  0
   20.5096    8.1883    0.0000 O   0  0
   21.0926    8.7714    0.0000 C   0  0
   21.0926    9.5961    0.0000 C   0  0
   21.8068    8.3590    0.0000 O   0  0
   17.2348    5.8256    0.0000 C   0  0
   16.5152    6.2383    0.0000 C   0  0
   15.7955    5.8256    0.0000 C   0  0
   15.0758    6.2383    0.0000 C   0  0
   14.3561    5.8256    0.0000 C   0  0
   13.6364    6.2383    0.0000 C   0  0
   12.9167    5.8256    0.0000 C   0  0
   12.1970    6.2383    0.0000 C   0  0
   11.4773    5.8256    0.0000 C   0  0
   10.7576    6.2383    0.0000 C   0  0
   10.0379    5.8256    0.0000 C   0  0
    9.3182    6.2383    0.0000 C   0  0
    8.5985    5.8256    0.0000 C   0  0
    7.8788    6.2383    0.0000 C   0  0
    7.1591    5.8256    0.0000 C   0  0
    6.4394    6.2383    0.0000 C   0  0
    5.7197    5.8256    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
   16.2193    7.3636    0.0000 C   0  0
   15.4996    6.9524    0.0000 C   0  0
   14.7799    7.3636    0.0000 C   0  0
   14.0602    6.9524    0.0000 C   0  0
   13.3405    7.3636    0.0000 C   0  0
   12.6208    6.9524    0.0000 C   0  0
   11.9011    7.3636    0.0000 C   0  0
   11.1814    6.9524    0.0000 C   0  0
   10.4617    7.3636    0.0000 C   0  0
    9.7420    6.9524    0.0000 C   0  0
    9.0223    7.3636    0.0000 C   0  0
    8.3026    6.9524    0.0000 C   0  0
    7.5829    7.3636    0.0000 C   0  0
    6.8632    6.9524    0.0000 C   0  0
   20.3735   10.0084    0.0000 C   0  0
   19.6538    9.5962    0.0000 C   0  0
   18.9341   10.0084    0.0000 C   0  0
   18.2144    9.5962    0.0000 C   0  0
   17.4947   10.0084    0.0000 C   0  0
   16.7750    9.5962    0.0000 C   0  0
   16.0553   10.0084    0.0000 C   0  0
   15.3356    9.5962    0.0000 C   0  0
   14.6159   10.0084    0.0000 C   0  0
   13.8963    9.5962    0.0000 C   0  0
   13.1766   10.0084    0.0000 C   0  0
   12.4569   10.0084    0.0000 C   0  0
   11.7372    9.5962    0.0000 C   0  0
   11.0175   10.0084    0.0000 C   0  0
   10.2978   10.0084    0.0000 C   0  0
    9.5781    9.5962    0.0000 C   0  0
    8.8584   10.0084    0.0000 C   0  0
    8.1387    9.5962    0.0000 C   0  0
    7.4190   10.0084    0.0000 C   0  0
    6.6993    9.5962    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010983

> <Synonyms>
LMGL03010983

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010983

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23688

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.8209    7.3686    0.0000 C   0  0
   19.1051    6.9565    0.0000 C   0  0  1  0  0  0
   18.3896    7.3686    0.0000 C   0  0
   17.6738    6.9565    0.0000 O   0  0
   16.9583    7.3686    0.0000 C   0  0
   16.9583    8.1956    0.0000 O   0  0
   18.6915    6.2409    0.0000 O   0  0
   17.9759    5.8273    0.0000 C   0  0
   17.9759    5.0000    0.0000 O   0  0
   17.2604    6.2409    0.0000 C   0  0
   16.2427    6.9565    0.0000 C   0  0
   19.8209    8.1949    0.0000 O   0  0
   20.4051    8.7793    0.0000 C   0  0
   20.4051    9.6057    0.0000 C   0  0
   21.1208    8.3660    0.0000 O   0  0
   16.5393    5.8273    0.0000 C   0  0
   15.8181    6.2409    0.0000 C   0  0
   15.0969    5.8273    0.0000 C   0  0
   14.3757    6.2409    0.0000 C   0  0
   13.6545    5.8273    0.0000 C   0  0
   12.9333    6.2409    0.0000 C   0  0
   12.2120    5.8273    0.0000 C   0  0
   11.4908    6.2409    0.0000 C   0  0
   10.7696    5.8273    0.0000 C   0  0
   10.0484    6.2409    0.0000 C   0  0
    9.3272    5.8273    0.0000 C   0  0
    8.6060    6.2409    0.0000 C   0  0
    7.8848    5.8273    0.0000 C   0  0
    7.1636    6.2409    0.0000 C   0  0
    6.4424    5.8273    0.0000 C   0  0
    5.7212    6.2409    0.0000 C   0  0
    5.0000    5.8273    0.0000 C   0  0
   15.5216    7.3686    0.0000 C   0  0
   14.8004    6.9565    0.0000 C   0  0
   14.0792    7.3686    0.0000 C   0  0
   13.3580    6.9565    0.0000 C   0  0
   12.6368    7.3686    0.0000 C   0  0
   11.9156    6.9565    0.0000 C   0  0
   11.1943    7.3686    0.0000 C   0  0
   10.4731    7.3686    0.0000 C   0  0
    9.7519    6.9565    0.0000 C   0  0
    9.0307    7.3686    0.0000 C   0  0
    8.3095    6.9565    0.0000 C   0  0
    7.5883    7.3686    0.0000 C   0  0
    6.8671    6.9565    0.0000 C   0  0
    6.1459    7.3686    0.0000 C   0  0
   19.6845   10.0189    0.0000 C   0  0
   18.9633    9.6058    0.0000 C   0  0
   18.2421   10.0189    0.0000 C   0  0
   17.5209    9.6058    0.0000 C   0  0
   16.7997   10.0189    0.0000 C   0  0
   16.0785    9.6058    0.0000 C   0  0
   15.3573   10.0189    0.0000 C   0  0
   14.6361    9.6058    0.0000 C   0  0
   13.9149   10.0189    0.0000 C   0  0
   13.1937    9.6058    0.0000 C   0  0
   12.4725   10.0189    0.0000 C   0  0
   11.7513   10.0189    0.0000 C   0  0
   11.0301    9.6058    0.0000 C   0  0
   10.3089   10.0189    0.0000 C   0  0
    9.5877   10.0189    0.0000 C   0  0
    8.8665    9.6058    0.0000 C   0  0
    8.1453   10.0189    0.0000 C   0  0
    7.4240    9.6058    0.0000 C   0  0
    6.7028   10.0189    0.0000 C   0  0
    5.9816    9.6058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010984

> <Synonyms>
LMGL03010984

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010984

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23689

> <Molecular_Formula>
C60H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4550    7.3782    0.0000 C   0  0
   18.7363    6.9645    0.0000 C   0  0  1  0  0  0
   18.0179    7.3782    0.0000 C   0  0
   17.2992    6.9645    0.0000 O   0  0
   16.5807    7.3782    0.0000 C   0  0
   16.5807    8.2087    0.0000 O   0  0
   18.3210    6.2459    0.0000 O   0  0
   17.6025    5.8307    0.0000 C   0  0
   17.6025    5.0000    0.0000 O   0  0
   16.8841    6.2459    0.0000 C   0  0
   15.8622    6.9645    0.0000 C   0  0
   19.4550    8.2080    0.0000 O   0  0
   20.0417    8.7948    0.0000 C   0  0
   20.0417    9.6245    0.0000 C   0  0
   20.7603    8.3798    0.0000 O   0  0
   16.1600    5.8307    0.0000 C   0  0
   15.4359    6.2459    0.0000 C   0  0
   14.7117    5.8307    0.0000 C   0  0
   13.9876    6.2459    0.0000 C   0  0
   13.2634    5.8307    0.0000 C   0  0
   12.5393    6.2459    0.0000 C   0  0
   11.8151    5.8307    0.0000 C   0  0
   11.0910    5.8307    0.0000 C   0  0
   10.3668    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9185    5.8307    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4702    5.8307    0.0000 C   0  0
    6.7460    5.8307    0.0000 C   0  0
    6.0219    6.2459    0.0000 C   0  0
    5.2977    5.8307    0.0000 C   0  0
   15.1382    7.3782    0.0000 C   0  0
   14.4140    6.9645    0.0000 C   0  0
   13.6899    7.3782    0.0000 C   0  0
   12.9657    6.9645    0.0000 C   0  0
   12.2416    7.3782    0.0000 C   0  0
   11.5174    6.9645    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0691    6.9645    0.0000 C   0  0
    9.3449    7.3782    0.0000 C   0  0
    8.6208    6.9645    0.0000 C   0  0
    7.8966    7.3782    0.0000 C   0  0
    7.1725    6.9645    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7242    6.9645    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3182   10.0394    0.0000 C   0  0
   18.5940    9.6246    0.0000 C   0  0
   17.8698   10.0394    0.0000 C   0  0
   17.1457    9.6246    0.0000 C   0  0
   16.4215   10.0394    0.0000 C   0  0
   15.6974    9.6246    0.0000 C   0  0
   14.9732   10.0394    0.0000 C   0  0
   14.2491    9.6246    0.0000 C   0  0
   13.5249   10.0394    0.0000 C   0  0
   12.8008    9.6246    0.0000 C   0  0
   12.0766   10.0394    0.0000 C   0  0
   11.3525   10.0394    0.0000 C   0  0
   10.6283    9.6246    0.0000 C   0  0
    9.9041   10.0394    0.0000 C   0  0
    9.1800   10.0394    0.0000 C   0  0
    8.4558    9.6246    0.0000 C   0  0
    7.7317   10.0394    0.0000 C   0  0
    7.0075    9.6246    0.0000 C   0  0
    6.2834   10.0394    0.0000 C   0  0
    5.5592    9.6246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010985

> <Synonyms>
LMGL03010985

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010985

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23690

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4548    7.3782    0.0000 C   0  0
   18.7361    6.9644    0.0000 C   0  0  1  0  0  0
   18.0177    7.3782    0.0000 C   0  0
   17.2990    6.9644    0.0000 O   0  0
   16.5806    7.3782    0.0000 C   0  0
   16.5806    8.2087    0.0000 O   0  0
   18.3209    6.2459    0.0000 O   0  0
   17.6023    5.8307    0.0000 C   0  0
   17.6023    5.0000    0.0000 O   0  0
   16.8839    6.2459    0.0000 C   0  0
   15.8621    6.9644    0.0000 C   0  0
   19.4548    8.2080    0.0000 O   0  0
   20.0415    8.7947    0.0000 C   0  0
   20.0415    9.6245    0.0000 C   0  0
   20.7601    8.3797    0.0000 O   0  0
   16.1599    5.8307    0.0000 C   0  0
   15.4357    6.2459    0.0000 C   0  0
   14.7116    5.8307    0.0000 C   0  0
   13.9874    6.2459    0.0000 C   0  0
   13.2633    5.8307    0.0000 C   0  0
   12.5392    6.2459    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0909    5.8307    0.0000 C   0  0
   10.3667    6.2459    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    5.8307    0.0000 C   0  0
    8.1943    6.2459    0.0000 C   0  0
    7.4701    5.8307    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0219    5.8307    0.0000 C   0  0
    5.2977    6.2459    0.0000 C   0  0
   15.1380    7.3782    0.0000 C   0  0
   14.4139    6.9644    0.0000 C   0  0
   13.6897    7.3782    0.0000 C   0  0
   12.9656    6.9644    0.0000 C   0  0
   12.2415    7.3782    0.0000 C   0  0
   11.5173    6.9644    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0690    7.3782    0.0000 C   0  0
    9.3449    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    6.9644    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9644    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9644    0.0000 C   0  0
   19.3180   10.0393    0.0000 C   0  0
   18.5938    9.6246    0.0000 C   0  0
   17.8697   10.0393    0.0000 C   0  0
   17.1455    9.6246    0.0000 C   0  0
   16.4214   10.0393    0.0000 C   0  0
   15.6972    9.6246    0.0000 C   0  0
   14.9731   10.0393    0.0000 C   0  0
   14.2489    9.6246    0.0000 C   0  0
   13.5248   10.0393    0.0000 C   0  0
   12.8007    9.6246    0.0000 C   0  0
   12.0765   10.0393    0.0000 C   0  0
   11.3524   10.0393    0.0000 C   0  0
   10.6282    9.6246    0.0000 C   0  0
    9.9041   10.0393    0.0000 C   0  0
    9.1799   10.0393    0.0000 C   0  0
    8.4558    9.6246    0.0000 C   0  0
    7.7316   10.0393    0.0000 C   0  0
    7.0075    9.6246    0.0000 C   0  0
    6.2833   10.0393    0.0000 C   0  0
    5.5592    9.6246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010986

> <Synonyms>
LMGL03010986

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010986

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23691

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4546    7.3782    0.0000 C   0  0
   18.7359    6.9644    0.0000 C   0  0  1  0  0  0
   18.0175    7.3782    0.0000 C   0  0
   17.2988    6.9644    0.0000 O   0  0
   16.5804    7.3782    0.0000 C   0  0
   16.5804    8.2086    0.0000 O   0  0
   18.3207    6.2459    0.0000 O   0  0
   17.6022    5.8306    0.0000 C   0  0
   17.6022    5.0000    0.0000 O   0  0
   16.8838    6.2459    0.0000 C   0  0
   15.8619    6.9644    0.0000 C   0  0
   19.4546    8.2079    0.0000 O   0  0
   20.0413    8.7947    0.0000 C   0  0
   20.0413    9.6244    0.0000 C   0  0
   20.7599    8.3797    0.0000 O   0  0
   16.1597    5.8306    0.0000 C   0  0
   15.4356    6.2459    0.0000 C   0  0
   14.7115    5.8306    0.0000 C   0  0
   13.9873    6.2459    0.0000 C   0  0
   13.2632    5.8306    0.0000 C   0  0
   12.5391    6.2459    0.0000 C   0  0
   11.8149    5.8306    0.0000 C   0  0
   11.0908    5.8306    0.0000 C   0  0
   10.3666    6.2459    0.0000 C   0  0
    9.6425    5.8306    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1942    5.8306    0.0000 C   0  0
    7.4701    6.2459    0.0000 C   0  0
    6.7460    5.8306    0.0000 C   0  0
    6.0218    6.2459    0.0000 C   0  0
    5.2977    5.8306    0.0000 C   0  0
   15.1379    7.3782    0.0000 C   0  0
   14.4138    6.9644    0.0000 C   0  0
   13.6896    7.3782    0.0000 C   0  0
   12.9655    6.9644    0.0000 C   0  0
   12.2414    7.3782    0.0000 C   0  0
   11.5172    6.9644    0.0000 C   0  0
   10.7931    7.3782    0.0000 C   0  0
   10.0689    7.3782    0.0000 C   0  0
    9.3448    6.9644    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8965    7.3782    0.0000 C   0  0
    7.1724    6.9644    0.0000 C   0  0
    6.4483    7.3782    0.0000 C   0  0
    5.7241    6.9644    0.0000 C   0  0
    5.0000    7.3782    0.0000 C   0  0
   19.3178   10.0393    0.0000 C   0  0
   18.5936    9.6245    0.0000 C   0  0
   17.8695   10.0393    0.0000 C   0  0
   17.1454    9.6245    0.0000 C   0  0
   16.4212   10.0393    0.0000 C   0  0
   15.6971    9.6245    0.0000 C   0  0
   14.9730   10.0393    0.0000 C   0  0
   14.2488    9.6245    0.0000 C   0  0
   13.5247   10.0393    0.0000 C   0  0
   12.8005    9.6245    0.0000 C   0  0
   12.0764   10.0393    0.0000 C   0  0
   11.3523   10.0393    0.0000 C   0  0
   10.6281    9.6245    0.0000 C   0  0
    9.9040   10.0393    0.0000 C   0  0
    9.1799   10.0393    0.0000 C   0  0
    8.4557    9.6245    0.0000 C   0  0
    7.7316   10.0393    0.0000 C   0  0
    7.0075    9.6245    0.0000 C   0  0
    6.2833   10.0393    0.0000 C   0  0
    5.5592    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010987

> <Synonyms>
LMGL03010987

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010987

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23692

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0862    7.3637    0.0000 C   0  0
   19.3718    6.9524    0.0000 C   0  0  1  0  0  0
   18.6578    7.3637    0.0000 C   0  0
   17.9435    6.9524    0.0000 O   0  0
   17.2295    7.3637    0.0000 C   0  0
   17.2295    8.1890    0.0000 O   0  0
   18.9591    6.2383    0.0000 O   0  0
   18.2450    5.8256    0.0000 C   0  0
   18.2450    5.0000    0.0000 O   0  0
   17.5310    6.2383    0.0000 C   0  0
   16.5154    6.9524    0.0000 C   0  0
   20.0862    8.1883    0.0000 O   0  0
   20.6692    8.7715    0.0000 C   0  0
   20.6692    9.5962    0.0000 C   0  0
   21.3834    8.3591    0.0000 O   0  0
   16.8113    5.8256    0.0000 C   0  0
   16.0916    6.2383    0.0000 C   0  0
   15.3719    5.8256    0.0000 C   0  0
   14.6522    6.2383    0.0000 C   0  0
   13.9325    5.8256    0.0000 C   0  0
   13.2128    6.2383    0.0000 C   0  0
   12.4930    5.8256    0.0000 C   0  0
   11.7733    6.2383    0.0000 C   0  0
   11.0536    5.8256    0.0000 C   0  0
   10.3339    6.2383    0.0000 C   0  0
    9.6142    5.8256    0.0000 C   0  0
    8.8945    6.2383    0.0000 C   0  0
    8.1747    5.8256    0.0000 C   0  0
    7.4550    6.2383    0.0000 C   0  0
    6.7353    5.8256    0.0000 C   0  0
    6.0156    6.2383    0.0000 C   0  0
   15.7957    7.3637    0.0000 C   0  0
   15.0760    6.9524    0.0000 C   0  0
   14.3563    7.3637    0.0000 C   0  0
   13.6366    6.9524    0.0000 C   0  0
   12.9169    7.3637    0.0000 C   0  0
   12.1972    6.9524    0.0000 C   0  0
   11.4774    7.3637    0.0000 C   0  0
   10.7577    6.9524    0.0000 C   0  0
   10.0380    7.3637    0.0000 C   0  0
    9.3183    6.9524    0.0000 C   0  0
    8.5986    7.3637    0.0000 C   0  0
    7.8789    6.9524    0.0000 C   0  0
    7.1591    7.3637    0.0000 C   0  0
    6.4394    6.9524    0.0000 C   0  0
    5.7197    7.3637    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
   19.9501   10.0085    0.0000 C   0  0
   19.2304    9.5963    0.0000 C   0  0
   18.5107   10.0085    0.0000 C   0  0
   17.7910    9.5963    0.0000 C   0  0
   17.0712   10.0085    0.0000 C   0  0
   16.3515    9.5963    0.0000 C   0  0
   15.6318   10.0085    0.0000 C   0  0
   14.9121    9.5963    0.0000 C   0  0
   14.1924   10.0085    0.0000 C   0  0
   13.4727    9.5963    0.0000 C   0  0
   12.7529   10.0085    0.0000 C   0  0
   12.0332   10.0085    0.0000 C   0  0
   11.3135    9.5963    0.0000 C   0  0
   10.5938   10.0085    0.0000 C   0  0
    9.8741   10.0085    0.0000 C   0  0
    9.1544    9.5963    0.0000 C   0  0
    8.4346   10.0085    0.0000 C   0  0
    7.7149    9.5963    0.0000 C   0  0
    6.9952   10.0085    0.0000 C   0  0
    6.2755    9.5963    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010988

> <Synonyms>
LMGL03010988

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010988

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23693

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.8510    7.3734    0.0000 C   0  0
   19.1337    6.9604    0.0000 C   0  0  1  0  0  0
   18.4168    7.3734    0.0000 C   0  0
   17.6995    6.9604    0.0000 O   0  0
   16.9826    7.3734    0.0000 C   0  0
   16.9826    8.2021    0.0000 O   0  0
   18.7193    6.2434    0.0000 O   0  0
   18.0022    5.8290    0.0000 C   0  0
   18.0022    5.0000    0.0000 O   0  0
   17.2853    6.2434    0.0000 C   0  0
   16.2655    6.9604    0.0000 C   0  0
   19.8510    8.2014    0.0000 O   0  0
   20.4364    8.7870    0.0000 C   0  0
   20.4364    9.6151    0.0000 C   0  0
   21.1536    8.3729    0.0000 O   0  0
   16.5627    5.8290    0.0000 C   0  0
   15.8401    6.2434    0.0000 C   0  0
   15.1174    5.8290    0.0000 C   0  0
   14.3947    6.2434    0.0000 C   0  0
   13.6720    5.8290    0.0000 C   0  0
   12.9494    6.2434    0.0000 C   0  0
   12.2267    5.8290    0.0000 C   0  0
   11.5040    6.2434    0.0000 C   0  0
   10.7814    5.8290    0.0000 C   0  0
   10.0587    6.2434    0.0000 C   0  0
    9.3360    5.8290    0.0000 C   0  0
    8.6134    6.2434    0.0000 C   0  0
    7.8907    5.8290    0.0000 C   0  0
    7.1680    6.2434    0.0000 C   0  0
    6.4453    5.8290    0.0000 C   0  0
    5.7227    6.2434    0.0000 C   0  0
    5.0000    5.8290    0.0000 C   0  0
   15.5430    7.3734    0.0000 C   0  0
   14.8203    6.9604    0.0000 C   0  0
   14.0976    7.3734    0.0000 C   0  0
   13.3749    6.9604    0.0000 C   0  0
   12.6523    7.3734    0.0000 C   0  0
   11.9296    6.9604    0.0000 C   0  0
   11.2069    7.3734    0.0000 C   0  0
   10.4843    6.9604    0.0000 C   0  0
    9.7616    7.3734    0.0000 C   0  0
    9.0389    6.9604    0.0000 C   0  0
    8.3163    7.3734    0.0000 C   0  0
    7.5936    6.9604    0.0000 C   0  0
    6.8709    7.3734    0.0000 C   0  0
    6.1482    6.9604    0.0000 C   0  0
   19.7144   10.0291    0.0000 C   0  0
   18.9917    9.6152    0.0000 C   0  0
   18.2690   10.0291    0.0000 C   0  0
   17.5464    9.6152    0.0000 C   0  0
   16.8237   10.0291    0.0000 C   0  0
   16.1010   10.0291    0.0000 C   0  0
   15.3783    9.6152    0.0000 C   0  0
   14.6557   10.0291    0.0000 C   0  0
   13.9330   10.0291    0.0000 C   0  0
   13.2103    9.6152    0.0000 C   0  0
   12.4877   10.0291    0.0000 C   0  0
   11.7650   10.0291    0.0000 C   0  0
   11.0423    9.6152    0.0000 C   0  0
   10.3197   10.0291    0.0000 C   0  0
    9.5970   10.0291    0.0000 C   0  0
    8.8743    9.6152    0.0000 C   0  0
    8.1516   10.0291    0.0000 C   0  0
    7.4290    9.6152    0.0000 C   0  0
    6.7063   10.0291    0.0000 C   0  0
    5.9836    9.6152    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010989

> <Synonyms>
LMGL03010989

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010989

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23694

> <Molecular_Formula>
C60H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.81459

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2476    7.3934    0.0000 C   0  0
   18.5243    6.9770    0.0000 C   0  0  1  0  0  0
   17.8013    7.3934    0.0000 C   0  0
   17.0780    6.9770    0.0000 O   0  0
   16.3550    7.3934    0.0000 C   0  0
   16.3550    8.2292    0.0000 O   0  0
   18.1063    6.2539    0.0000 O   0  0
   17.3832    5.8360    0.0000 C   0  0
   17.3832    5.0000    0.0000 O   0  0
   16.6602    6.2539    0.0000 C   0  0
   15.6319    6.9770    0.0000 C   0  0
   19.2476    8.2285    0.0000 O   0  0
   19.8380    8.8190    0.0000 C   0  0
   19.8380    9.6540    0.0000 C   0  0
   20.5612    8.4013    0.0000 O   0  0
   15.9316    5.8360    0.0000 C   0  0
   15.2028    6.2539    0.0000 C   0  0
   14.4740    5.8360    0.0000 C   0  0
   13.7453    6.2539    0.0000 C   0  0
   13.0165    5.8360    0.0000 C   0  0
   12.2877    6.2539    0.0000 C   0  0
   11.5589    5.8360    0.0000 C   0  0
   10.8302    5.8360    0.0000 C   0  0
   10.1014    6.2539    0.0000 C   0  0
    9.3726    5.8360    0.0000 C   0  0
    8.6439    5.8360    0.0000 C   0  0
    7.9151    6.2539    0.0000 C   0  0
    7.1863    5.8360    0.0000 C   0  0
    6.4575    5.8360    0.0000 C   0  0
    5.7288    6.2539    0.0000 C   0  0
    5.0000    5.8360    0.0000 C   0  0
   14.9032    7.3934    0.0000 C   0  0
   14.1744    6.9770    0.0000 C   0  0
   13.4456    7.3934    0.0000 C   0  0
   12.7169    6.9770    0.0000 C   0  0
   11.9881    7.3934    0.0000 C   0  0
   11.2593    6.9770    0.0000 C   0  0
   10.5306    7.3934    0.0000 C   0  0
    9.8018    7.3934    0.0000 C   0  0
    9.0730    6.9770    0.0000 C   0  0
    8.3442    7.3934    0.0000 C   0  0
    7.6155    6.9770    0.0000 C   0  0
    6.8867    7.3934    0.0000 C   0  0
    6.1579    6.9770    0.0000 C   0  0
    5.4292    7.3934    0.0000 C   0  0
   19.1098   10.0715    0.0000 C   0  0
   18.3811    9.6541    0.0000 C   0  0
   17.6523   10.0715    0.0000 C   0  0
   16.9235    9.6541    0.0000 C   0  0
   16.1947   10.0715    0.0000 C   0  0
   15.4660   10.0715    0.0000 C   0  0
   14.7372    9.6541    0.0000 C   0  0
   14.0084   10.0715    0.0000 C   0  0
   13.2797   10.0715    0.0000 C   0  0
   12.5509    9.6541    0.0000 C   0  0
   11.8221   10.0715    0.0000 C   0  0
   11.0933   10.0715    0.0000 C   0  0
   10.3646    9.6541    0.0000 C   0  0
    9.6358   10.0715    0.0000 C   0  0
    8.9070   10.0715    0.0000 C   0  0
    8.1783    9.6541    0.0000 C   0  0
    7.4495   10.0715    0.0000 C   0  0
    6.7207    9.6541    0.0000 C   0  0
    5.9919   10.0715    0.0000 C   0  0
    5.2632    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010990

> <Synonyms>
LMGL03010990

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010990

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23695

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4843    7.3831    0.0000 C   0  0
   18.7642    6.9685    0.0000 C   0  0  1  0  0  0
   18.0443    7.3831    0.0000 C   0  0
   17.3241    6.9685    0.0000 O   0  0
   16.6042    7.3831    0.0000 C   0  0
   16.6042    8.2152    0.0000 O   0  0
   18.3480    6.2485    0.0000 O   0  0
   17.6281    5.8324    0.0000 C   0  0
   17.6281    5.0000    0.0000 O   0  0
   16.9082    6.2485    0.0000 C   0  0
   15.8842    6.9685    0.0000 C   0  0
   19.4843    8.2145    0.0000 O   0  0
   20.0722    8.8025    0.0000 C   0  0
   20.0722    9.6339    0.0000 C   0  0
   20.7923    8.3866    0.0000 O   0  0
   16.1827    5.8324    0.0000 C   0  0
   15.4570    6.2485    0.0000 C   0  0
   14.7314    5.8324    0.0000 C   0  0
   14.0058    6.2485    0.0000 C   0  0
   13.2802    5.8324    0.0000 C   0  0
   12.5545    6.2485    0.0000 C   0  0
   11.8289    5.8324    0.0000 C   0  0
   11.1033    5.8324    0.0000 C   0  0
   10.3777    6.2485    0.0000 C   0  0
    9.6520    5.8324    0.0000 C   0  0
    8.9264    5.8324    0.0000 C   0  0
    8.2008    6.2485    0.0000 C   0  0
    7.4752    5.8324    0.0000 C   0  0
    6.7496    6.2485    0.0000 C   0  0
    6.0239    5.8324    0.0000 C   0  0
    5.2983    6.2485    0.0000 C   0  0
   15.1587    7.3831    0.0000 C   0  0
   14.4331    6.9685    0.0000 C   0  0
   13.7075    7.3831    0.0000 C   0  0
   12.9819    6.9685    0.0000 C   0  0
   12.2562    7.3831    0.0000 C   0  0
   11.5306    6.9685    0.0000 C   0  0
   10.8050    7.3831    0.0000 C   0  0
   10.0794    6.9685    0.0000 C   0  0
    9.3537    7.3831    0.0000 C   0  0
    8.6281    6.9685    0.0000 C   0  0
    7.9025    7.3831    0.0000 C   0  0
    7.1769    6.9685    0.0000 C   0  0
    6.4512    7.3831    0.0000 C   0  0
    5.7256    6.9685    0.0000 C   0  0
    5.0000    7.3831    0.0000 C   0  0
   19.3472   10.0496    0.0000 C   0  0
   18.6216    9.6340    0.0000 C   0  0
   17.8959   10.0496    0.0000 C   0  0
   17.1703    9.6340    0.0000 C   0  0
   16.4447   10.0496    0.0000 C   0  0
   15.7191   10.0496    0.0000 C   0  0
   14.9934    9.6340    0.0000 C   0  0
   14.2678   10.0496    0.0000 C   0  0
   13.5422   10.0496    0.0000 C   0  0
   12.8166    9.6340    0.0000 C   0  0
   12.0909   10.0496    0.0000 C   0  0
   11.3653   10.0496    0.0000 C   0  0
   10.6397    9.6340    0.0000 C   0  0
    9.9141   10.0496    0.0000 C   0  0
    9.1885   10.0496    0.0000 C   0  0
    8.4628    9.6340    0.0000 C   0  0
    7.7372   10.0496    0.0000 C   0  0
    7.0116    9.6340    0.0000 C   0  0
    6.2860   10.0496    0.0000 C   0  0
    5.5603    9.6340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010991

> <Synonyms>
LMGL03010991

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010991

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23696

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4841    7.3830    0.0000 C   0  0
   18.7640    6.9684    0.0000 C   0  0  1  0  0  0
   18.0441    7.3830    0.0000 C   0  0
   17.3239    6.9684    0.0000 O   0  0
   16.6041    7.3830    0.0000 C   0  0
   16.6041    8.2152    0.0000 O   0  0
   18.3478    6.2485    0.0000 O   0  0
   17.6279    5.8323    0.0000 C   0  0
   17.6279    5.0000    0.0000 O   0  0
   16.9080    6.2485    0.0000 C   0  0
   15.8841    6.9684    0.0000 C   0  0
   19.4841    8.2145    0.0000 O   0  0
   20.0720    8.8024    0.0000 C   0  0
   20.0720    9.6338    0.0000 C   0  0
   20.7921    8.3866    0.0000 O   0  0
   16.1825    5.8323    0.0000 C   0  0
   15.4569    6.2485    0.0000 C   0  0
   14.7313    5.8323    0.0000 C   0  0
   14.0057    6.2485    0.0000 C   0  0
   13.2800    5.8323    0.0000 C   0  0
   12.5544    6.2485    0.0000 C   0  0
   11.8288    5.8323    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    6.2485    0.0000 C   0  0
    8.2008    5.8323    0.0000 C   0  0
    7.4751    6.2485    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2485    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.1586    7.3830    0.0000 C   0  0
   14.4330    6.9684    0.0000 C   0  0
   13.7074    7.3830    0.0000 C   0  0
   12.9817    6.9684    0.0000 C   0  0
   12.2561    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    7.3830    0.0000 C   0  0
    9.3537    6.9684    0.0000 C   0  0
    8.6281    7.3830    0.0000 C   0  0
    7.9025    6.9684    0.0000 C   0  0
    7.1768    7.3830    0.0000 C   0  0
    6.4512    6.9684    0.0000 C   0  0
    5.7256    7.3830    0.0000 C   0  0
    5.0000    6.9684    0.0000 C   0  0
   19.3470   10.0496    0.0000 C   0  0
   18.6214    9.6339    0.0000 C   0  0
   17.8958   10.0496    0.0000 C   0  0
   17.1701    9.6339    0.0000 C   0  0
   16.4445   10.0496    0.0000 C   0  0
   15.7189   10.0496    0.0000 C   0  0
   14.9933    9.6339    0.0000 C   0  0
   14.2677   10.0496    0.0000 C   0  0
   13.5421   10.0496    0.0000 C   0  0
   12.8165    9.6339    0.0000 C   0  0
   12.0908   10.0496    0.0000 C   0  0
   11.3652   10.0496    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0496    0.0000 C   0  0
    9.1884   10.0496    0.0000 C   0  0
    8.4628    9.6339    0.0000 C   0  0
    7.7372   10.0496    0.0000 C   0  0
    7.0116    9.6339    0.0000 C   0  0
    6.2859   10.0496    0.0000 C   0  0
    5.5603    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010992

> <Synonyms>
LMGL03010992

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010992

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23697

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4839    7.3830    0.0000 C   0  0
   18.7638    6.9684    0.0000 C   0  0  1  0  0  0
   18.0439    7.3830    0.0000 C   0  0
   17.3238    6.9684    0.0000 O   0  0
   16.6039    7.3830    0.0000 C   0  0
   16.6039    8.2151    0.0000 O   0  0
   18.3477    6.2484    0.0000 O   0  0
   17.6277    5.8323    0.0000 C   0  0
   17.6277    5.0000    0.0000 O   0  0
   16.9078    6.2484    0.0000 C   0  0
   15.8839    6.9684    0.0000 C   0  0
   19.4839    8.2144    0.0000 O   0  0
   20.0718    8.8024    0.0000 C   0  0
   20.0718    9.6338    0.0000 C   0  0
   20.7918    8.3865    0.0000 O   0  0
   16.1823    5.8323    0.0000 C   0  0
   15.4567    6.2484    0.0000 C   0  0
   14.7311    5.8323    0.0000 C   0  0
   14.0055    6.2484    0.0000 C   0  0
   13.2799    5.8323    0.0000 C   0  0
   12.5543    6.2484    0.0000 C   0  0
   11.8287    5.8323    0.0000 C   0  0
   11.1031    6.2484    0.0000 C   0  0
   10.3775    5.8323    0.0000 C   0  0
    9.6519    6.2484    0.0000 C   0  0
    8.9263    5.8323    0.0000 C   0  0
    8.2007    6.2484    0.0000 C   0  0
    7.4751    5.8323    0.0000 C   0  0
    6.7495    6.2484    0.0000 C   0  0
    6.0239    5.8323    0.0000 C   0  0
    5.2983    6.2484    0.0000 C   0  0
   15.1584    7.3830    0.0000 C   0  0
   14.4328    6.9684    0.0000 C   0  0
   13.7072    7.3830    0.0000 C   0  0
   12.9816    6.9684    0.0000 C   0  0
   12.2560    7.3830    0.0000 C   0  0
   11.5304    6.9684    0.0000 C   0  0
   10.8048    7.3830    0.0000 C   0  0
   10.0792    7.3830    0.0000 C   0  0
    9.3536    6.9684    0.0000 C   0  0
    8.6280    7.3830    0.0000 C   0  0
    7.9024    7.3830    0.0000 C   0  0
    7.1768    6.9684    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   19.3468   10.0495    0.0000 C   0  0
   18.6212    9.6339    0.0000 C   0  0
   17.8956   10.0495    0.0000 C   0  0
   17.1700    9.6339    0.0000 C   0  0
   16.4444   10.0495    0.0000 C   0  0
   15.7188   10.0495    0.0000 C   0  0
   14.9932    9.6339    0.0000 C   0  0
   14.2676   10.0495    0.0000 C   0  0
   13.5420   10.0495    0.0000 C   0  0
   12.8164    9.6339    0.0000 C   0  0
   12.0908   10.0495    0.0000 C   0  0
   11.3651   10.0495    0.0000 C   0  0
   10.6395    9.6339    0.0000 C   0  0
    9.9139   10.0495    0.0000 C   0  0
    9.1883   10.0495    0.0000 C   0  0
    8.4627    9.6339    0.0000 C   0  0
    7.7371   10.0495    0.0000 C   0  0
    7.0115    9.6339    0.0000 C   0  0
    6.2859   10.0495    0.0000 C   0  0
    5.5603    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010993

> <Synonyms>
LMGL03010993

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010993

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23698

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2477    7.3934    0.0000 C   0  0
   18.5244    6.9770    0.0000 C   0  0  1  0  0  0
   17.8014    7.3934    0.0000 C   0  0
   17.0781    6.9770    0.0000 O   0  0
   16.3551    7.3934    0.0000 C   0  0
   16.3551    8.2292    0.0000 O   0  0
   18.1065    6.2539    0.0000 O   0  0
   17.3834    5.8360    0.0000 C   0  0
   17.3834    5.0000    0.0000 O   0  0
   16.6603    6.2539    0.0000 C   0  0
   15.6320    6.9770    0.0000 C   0  0
   19.2477    8.2285    0.0000 O   0  0
   19.8381    8.8190    0.0000 C   0  0
   19.8381    9.6541    0.0000 C   0  0
   20.5613    8.4014    0.0000 O   0  0
   15.9317    5.8360    0.0000 C   0  0
   15.2029    6.2539    0.0000 C   0  0
   14.4741    5.8360    0.0000 C   0  0
   13.7453    6.2539    0.0000 C   0  0
   13.0166    5.8360    0.0000 C   0  0
   12.2878    6.2539    0.0000 C   0  0
   11.5590    5.8360    0.0000 C   0  0
   10.8302    5.8360    0.0000 C   0  0
   10.1014    6.2539    0.0000 C   0  0
    9.3727    5.8360    0.0000 C   0  0
    8.6439    5.8360    0.0000 C   0  0
    7.9151    6.2539    0.0000 C   0  0
    7.1863    5.8360    0.0000 C   0  0
    6.4576    5.8360    0.0000 C   0  0
    5.7288    6.2539    0.0000 C   0  0
    5.0000    5.8360    0.0000 C   0  0
   14.9033    7.3934    0.0000 C   0  0
   14.1745    6.9770    0.0000 C   0  0
   13.4457    7.3934    0.0000 C   0  0
   12.7169    6.9770    0.0000 C   0  0
   11.9882    7.3934    0.0000 C   0  0
   11.2594    6.9770    0.0000 C   0  0
   10.5306    7.3934    0.0000 C   0  0
    9.8018    6.9770    0.0000 C   0  0
    9.0731    7.3934    0.0000 C   0  0
    8.3443    6.9770    0.0000 C   0  0
    7.6155    7.3934    0.0000 C   0  0
    6.8867    6.9770    0.0000 C   0  0
    6.1579    7.3934    0.0000 C   0  0
    5.4292    6.9770    0.0000 C   0  0
   19.1100   10.0716    0.0000 C   0  0
   18.3812    9.6542    0.0000 C   0  0
   17.6524   10.0716    0.0000 C   0  0
   16.9236    9.6542    0.0000 C   0  0
   16.1948   10.0716    0.0000 C   0  0
   15.4661   10.0716    0.0000 C   0  0
   14.7373    9.6542    0.0000 C   0  0
   14.0085   10.0716    0.0000 C   0  0
   13.2797   10.0716    0.0000 C   0  0
   12.5510    9.6542    0.0000 C   0  0
   11.8222   10.0716    0.0000 C   0  0
   11.0934   10.0716    0.0000 C   0  0
   10.3646    9.6542    0.0000 C   0  0
    9.6358   10.0716    0.0000 C   0  0
    8.9071   10.0716    0.0000 C   0  0
    8.1783    9.6542    0.0000 C   0  0
    7.4495   10.0716    0.0000 C   0  0
    6.7207   10.0716    0.0000 C   0  0
    5.9919    9.6542    0.0000 C   0  0
    5.2632   10.0716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010994

> <Synonyms>
LMGL03010994

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010994

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23699

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2475    7.3934    0.0000 C   0  0
   18.5242    6.9770    0.0000 C   0  0  1  0  0  0
   17.8012    7.3934    0.0000 C   0  0
   17.0779    6.9770    0.0000 O   0  0
   16.3549    7.3934    0.0000 C   0  0
   16.3549    8.2291    0.0000 O   0  0
   18.1063    6.2539    0.0000 O   0  0
   17.3832    5.8360    0.0000 C   0  0
   17.3832    5.0000    0.0000 O   0  0
   16.6602    6.2539    0.0000 C   0  0
   15.6318    6.9770    0.0000 C   0  0
   19.2475    8.2284    0.0000 O   0  0
   19.8379    8.8189    0.0000 C   0  0
   19.8379    9.6540    0.0000 C   0  0
   20.5611    8.4013    0.0000 O   0  0
   15.9315    5.8360    0.0000 C   0  0
   15.2027    6.2539    0.0000 C   0  0
   14.4740    5.8360    0.0000 C   0  0
   13.7452    6.2539    0.0000 C   0  0
   13.0164    5.8360    0.0000 C   0  0
   12.2877    6.2539    0.0000 C   0  0
   11.5589    5.8360    0.0000 C   0  0
   10.8301    5.8360    0.0000 C   0  0
   10.1014    6.2539    0.0000 C   0  0
    9.3726    5.8360    0.0000 C   0  0
    8.6438    5.8360    0.0000 C   0  0
    7.9151    6.2539    0.0000 C   0  0
    7.1863    5.8360    0.0000 C   0  0
    6.4575    6.2539    0.0000 C   0  0
    5.7288    5.8360    0.0000 C   0  0
    5.0000    6.2539    0.0000 C   0  0
   14.9031    7.3934    0.0000 C   0  0
   14.1744    6.9770    0.0000 C   0  0
   13.4456    7.3934    0.0000 C   0  0
   12.7168    6.9770    0.0000 C   0  0
   11.9881    7.3934    0.0000 C   0  0
   11.2593    6.9770    0.0000 C   0  0
   10.5305    7.3934    0.0000 C   0  0
    9.8018    7.3934    0.0000 C   0  0
    9.0730    6.9770    0.0000 C   0  0
    8.3442    7.3934    0.0000 C   0  0
    7.6155    6.9770    0.0000 C   0  0
    6.8867    7.3934    0.0000 C   0  0
    6.1579    6.9770    0.0000 C   0  0
    5.4292    7.3934    0.0000 C   0  0
   19.1098   10.0715    0.0000 C   0  0
   18.3810    9.6541    0.0000 C   0  0
   17.6522   10.0715    0.0000 C   0  0
   16.9235    9.6541    0.0000 C   0  0
   16.1947   10.0715    0.0000 C   0  0
   15.4659   10.0715    0.0000 C   0  0
   14.7371    9.6541    0.0000 C   0  0
   14.0084   10.0715    0.0000 C   0  0
   13.2796   10.0715    0.0000 C   0  0
   12.5508    9.6541    0.0000 C   0  0
   11.8221   10.0715    0.0000 C   0  0
   11.0933   10.0715    0.0000 C   0  0
   10.3645    9.6541    0.0000 C   0  0
    9.6358   10.0715    0.0000 C   0  0
    8.9070   10.0715    0.0000 C   0  0
    8.1782    9.6541    0.0000 C   0  0
    7.4495   10.0715    0.0000 C   0  0
    6.7207   10.0715    0.0000 C   0  0
    5.9919    9.6541    0.0000 C   0  0
    5.2632   10.0715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010995

> <Synonyms>
LMGL03010995

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010995

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23700

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4843    7.3831    0.0000 C   0  0
   18.7641    6.9684    0.0000 C   0  0  1  0  0  0
   18.0442    7.3831    0.0000 C   0  0
   17.3240    6.9684    0.0000 O   0  0
   16.6042    7.3831    0.0000 C   0  0
   16.6042    8.2152    0.0000 O   0  0
   18.3480    6.2485    0.0000 O   0  0
   17.6280    5.8323    0.0000 C   0  0
   17.6280    5.0000    0.0000 O   0  0
   16.9081    6.2485    0.0000 C   0  0
   15.8842    6.9684    0.0000 C   0  0
   19.4843    8.2145    0.0000 O   0  0
   20.0721    8.8024    0.0000 C   0  0
   20.0721    9.6339    0.0000 C   0  0
   20.7922    8.3866    0.0000 O   0  0
   16.1826    5.8323    0.0000 C   0  0
   15.4570    6.2485    0.0000 C   0  0
   14.7314    5.8323    0.0000 C   0  0
   14.0057    6.2485    0.0000 C   0  0
   13.2801    5.8323    0.0000 C   0  0
   12.5545    6.2485    0.0000 C   0  0
   11.8289    5.8323    0.0000 C   0  0
   11.1033    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    6.2485    0.0000 C   0  0
    8.2008    5.8323    0.0000 C   0  0
    7.4752    6.2485    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2485    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.1587    7.3831    0.0000 C   0  0
   14.4331    6.9684    0.0000 C   0  0
   13.7074    7.3831    0.0000 C   0  0
   12.9818    6.9684    0.0000 C   0  0
   12.2562    7.3831    0.0000 C   0  0
   11.5306    6.9684    0.0000 C   0  0
   10.8050    7.3831    0.0000 C   0  0
   10.0793    6.9684    0.0000 C   0  0
    9.3537    7.3831    0.0000 C   0  0
    8.6281    6.9684    0.0000 C   0  0
    7.9025    7.3831    0.0000 C   0  0
    7.1769    6.9684    0.0000 C   0  0
    6.4512    7.3831    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3831    0.0000 C   0  0
   19.3471   10.0496    0.0000 C   0  0
   18.6215    9.6340    0.0000 C   0  0
   17.8959   10.0496    0.0000 C   0  0
   17.1702    9.6340    0.0000 C   0  0
   16.4446   10.0496    0.0000 C   0  0
   15.7190   10.0496    0.0000 C   0  0
   14.9934    9.6340    0.0000 C   0  0
   14.2678   10.0496    0.0000 C   0  0
   13.5422   10.0496    0.0000 C   0  0
   12.8165    9.6340    0.0000 C   0  0
   12.0909   10.0496    0.0000 C   0  0
   11.3653   10.0496    0.0000 C   0  0
   10.6397    9.6340    0.0000 C   0  0
    9.9141   10.0496    0.0000 C   0  0
    9.1884   10.0496    0.0000 C   0  0
    8.4628    9.6340    0.0000 C   0  0
    7.7372   10.0496    0.0000 C   0  0
    7.0116   10.0496    0.0000 C   0  0
    6.2860    9.6340    0.0000 C   0  0
    5.5603   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010996

> <Synonyms>
LMGL03010996

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010996

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23701

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4841    7.3830    0.0000 C   0  0
   18.7639    6.9684    0.0000 C   0  0  1  0  0  0
   18.0440    7.3830    0.0000 C   0  0
   17.3239    6.9684    0.0000 O   0  0
   16.6040    7.3830    0.0000 C   0  0
   16.6040    8.2152    0.0000 O   0  0
   18.3478    6.2485    0.0000 O   0  0
   17.6278    5.8323    0.0000 C   0  0
   17.6278    5.0000    0.0000 O   0  0
   16.9080    6.2485    0.0000 C   0  0
   15.8840    6.9684    0.0000 C   0  0
   19.4841    8.2144    0.0000 O   0  0
   20.0719    8.8024    0.0000 C   0  0
   20.0719    9.6338    0.0000 C   0  0
   20.7920    8.3866    0.0000 O   0  0
   16.1824    5.8323    0.0000 C   0  0
   15.4568    6.2485    0.0000 C   0  0
   14.7312    5.8323    0.0000 C   0  0
   14.0056    6.2485    0.0000 C   0  0
   13.2800    5.8323    0.0000 C   0  0
   12.5544    6.2485    0.0000 C   0  0
   11.8288    5.8323    0.0000 C   0  0
   11.1032    6.2485    0.0000 C   0  0
   10.3776    5.8323    0.0000 C   0  0
    9.6520    6.2485    0.0000 C   0  0
    8.9264    5.8323    0.0000 C   0  0
    8.2007    6.2485    0.0000 C   0  0
    7.4751    5.8323    0.0000 C   0  0
    6.7495    6.2485    0.0000 C   0  0
    6.0239    5.8323    0.0000 C   0  0
    5.2983    6.2485    0.0000 C   0  0
   15.1585    7.3830    0.0000 C   0  0
   14.4329    6.9684    0.0000 C   0  0
   13.7073    7.3830    0.0000 C   0  0
   12.9817    6.9684    0.0000 C   0  0
   12.2561    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    7.3830    0.0000 C   0  0
    9.3537    6.9684    0.0000 C   0  0
    8.6280    7.3830    0.0000 C   0  0
    7.9024    6.9684    0.0000 C   0  0
    7.1768    7.3830    0.0000 C   0  0
    6.4512    6.9684    0.0000 C   0  0
    5.7256    7.3830    0.0000 C   0  0
    5.0000    6.9684    0.0000 C   0  0
   19.3469   10.0495    0.0000 C   0  0
   18.6213    9.6339    0.0000 C   0  0
   17.8957   10.0495    0.0000 C   0  0
   17.1701    9.6339    0.0000 C   0  0
   16.4445   10.0495    0.0000 C   0  0
   15.7189   10.0495    0.0000 C   0  0
   14.9933    9.6339    0.0000 C   0  0
   14.2676   10.0495    0.0000 C   0  0
   13.5420   10.0495    0.0000 C   0  0
   12.8164    9.6339    0.0000 C   0  0
   12.0908   10.0495    0.0000 C   0  0
   11.3652   10.0495    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0495    0.0000 C   0  0
    9.1884   10.0495    0.0000 C   0  0
    8.4628    9.6339    0.0000 C   0  0
    7.7372   10.0495    0.0000 C   0  0
    7.0116   10.0495    0.0000 C   0  0
    6.2859    9.6339    0.0000 C   0  0
    5.5603   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010997

> <Synonyms>
LMGL03010997

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010997

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23702

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5774    7.3984    0.0000 C   0  0
   18.8526    6.9811    0.0000 C   0  0  1  0  0  0
   18.1281    7.3984    0.0000 C   0  0
   17.4033    6.9811    0.0000 O   0  0
   16.6788    7.3984    0.0000 C   0  0
   16.6788    8.2359    0.0000 O   0  0
   18.4338    6.2565    0.0000 O   0  0
   17.7092    5.8377    0.0000 C   0  0
   17.7092    5.0000    0.0000 O   0  0
   16.9847    6.2565    0.0000 C   0  0
   15.9542    6.9811    0.0000 C   0  0
   19.5774    8.2352    0.0000 O   0  0
   20.1690    8.8269    0.0000 C   0  0
   20.1690    9.6637    0.0000 C   0  0
   20.8937    8.4084    0.0000 O   0  0
   16.2545    5.8377    0.0000 C   0  0
   15.5242    6.2565    0.0000 C   0  0
   14.7939    5.8377    0.0000 C   0  0
   14.0636    6.2565    0.0000 C   0  0
   13.3334    5.8377    0.0000 C   0  0
   12.6031    6.2565    0.0000 C   0  0
   11.8728    5.8377    0.0000 C   0  0
   11.1425    5.8377    0.0000 C   0  0
   10.4122    6.2565    0.0000 C   0  0
    9.6819    5.8377    0.0000 C   0  0
    8.9516    5.8377    0.0000 C   0  0
    8.2214    6.2565    0.0000 C   0  0
    7.4911    5.8377    0.0000 C   0  0
    6.7608    6.2565    0.0000 C   0  0
    6.0305    5.8377    0.0000 C   0  0
   15.2240    7.3984    0.0000 C   0  0
   14.4937    6.9811    0.0000 C   0  0
   13.7634    7.3984    0.0000 C   0  0
   13.0331    6.9811    0.0000 C   0  0
   12.3028    7.3984    0.0000 C   0  0
   11.5726    6.9811    0.0000 C   0  0
   10.8423    7.3984    0.0000 C   0  0
   10.1120    7.3984    0.0000 C   0  0
    9.3817    6.9811    0.0000 C   0  0
    8.6514    7.3984    0.0000 C   0  0
    7.9211    7.3984    0.0000 C   0  0
    7.1909    6.9811    0.0000 C   0  0
    6.4606    7.3984    0.0000 C   0  0
    5.7303    6.9811    0.0000 C   0  0
    5.0000    7.3984    0.0000 C   0  0
   19.4393   10.0821    0.0000 C   0  0
   18.7091    9.6638    0.0000 C   0  0
   17.9788   10.0821    0.0000 C   0  0
   17.2485    9.6638    0.0000 C   0  0
   16.5182   10.0821    0.0000 C   0  0
   15.7879   10.0821    0.0000 C   0  0
   15.0576    9.6638    0.0000 C   0  0
   14.3273   10.0821    0.0000 C   0  0
   13.5971   10.0821    0.0000 C   0  0
   12.8668    9.6638    0.0000 C   0  0
   12.1365   10.0821    0.0000 C   0  0
   11.4062   10.0821    0.0000 C   0  0
   10.6759    9.6638    0.0000 C   0  0
    9.9456   10.0821    0.0000 C   0  0
    9.2154   10.0821    0.0000 C   0  0
    8.4851    9.6638    0.0000 C   0  0
    7.7548   10.0821    0.0000 C   0  0
    7.0245   10.0821    0.0000 C   0  0
    6.2942    9.6638    0.0000 C   0  0
    5.5639   10.0821    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010998

> <Synonyms>
LMGL03010998

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010998

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23703

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2476    7.3934    0.0000 C   0  0
   18.5243    6.9770    0.0000 C   0  0  1  0  0  0
   17.8013    7.3934    0.0000 C   0  0
   17.0780    6.9770    0.0000 O   0  0
   16.3550    7.3934    0.0000 C   0  0
   16.3550    8.2292    0.0000 O   0  0
   18.1064    6.2539    0.0000 O   0  0
   17.3833    5.8360    0.0000 C   0  0
   17.3833    5.0000    0.0000 O   0  0
   16.6603    6.2539    0.0000 C   0  0
   15.6319    6.9770    0.0000 C   0  0
   19.2476    8.2285    0.0000 O   0  0
   19.8381    8.8190    0.0000 C   0  0
   19.8381    9.6540    0.0000 C   0  0
   20.5613    8.4014    0.0000 O   0  0
   15.9316    5.8360    0.0000 C   0  0
   15.2028    6.2539    0.0000 C   0  0
   14.4741    5.8360    0.0000 C   0  0
   13.7453    6.2539    0.0000 C   0  0
   13.0165    5.8360    0.0000 C   0  0
   12.2877    6.2539    0.0000 C   0  0
   11.5590    5.8360    0.0000 C   0  0
   10.8302    5.8360    0.0000 C   0  0
   10.1014    6.2539    0.0000 C   0  0
    9.3726    5.8360    0.0000 C   0  0
    8.6439    5.8360    0.0000 C   0  0
    7.9151    6.2539    0.0000 C   0  0
    7.1863    5.8360    0.0000 C   0  0
    6.4575    6.2539    0.0000 C   0  0
    5.7288    5.8360    0.0000 C   0  0
    5.0000    6.2539    0.0000 C   0  0
   14.9032    7.3934    0.0000 C   0  0
   14.1745    6.9770    0.0000 C   0  0
   13.4457    7.3934    0.0000 C   0  0
   12.7169    6.9770    0.0000 C   0  0
   11.9881    7.3934    0.0000 C   0  0
   11.2594    6.9770    0.0000 C   0  0
   10.5306    7.3934    0.0000 C   0  0
    9.8018    6.9770    0.0000 C   0  0
    9.0730    7.3934    0.0000 C   0  0
    8.3443    6.9770    0.0000 C   0  0
    7.6155    7.3934    0.0000 C   0  0
    6.8867    6.9770    0.0000 C   0  0
    6.1579    7.3934    0.0000 C   0  0
    5.4292    6.9770    0.0000 C   0  0
   19.1099   10.0716    0.0000 C   0  0
   18.3811    9.6541    0.0000 C   0  0
   17.6523    9.6541    0.0000 C   0  0
   16.9236   10.0716    0.0000 C   0  0
   16.1948    9.6541    0.0000 C   0  0
   15.4660    9.6541    0.0000 C   0  0
   14.7372   10.0716    0.0000 C   0  0
   14.0085    9.6541    0.0000 C   0  0
   13.2797    9.6541    0.0000 C   0  0
   12.5509   10.0716    0.0000 C   0  0
   11.8221    9.6541    0.0000 C   0  0
   11.0934    9.6541    0.0000 C   0  0
   10.3646   10.0716    0.0000 C   0  0
    9.6358    9.6541    0.0000 C   0  0
    8.9070    9.6541    0.0000 C   0  0
    8.1783   10.0716    0.0000 C   0  0
    7.4495    9.6541    0.0000 C   0  0
    6.7207    9.6541    0.0000 C   0  0
    5.9919   10.0716    0.0000 C   0  0
    5.2632    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03010999

> <Synonyms>
LMGL03010999

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03010999

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23704

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2474    7.3934    0.0000 C   0  0
   18.5241    6.9770    0.0000 C   0  0  1  0  0  0
   17.8012    7.3934    0.0000 C   0  0
   17.0779    6.9770    0.0000 O   0  0
   16.3549    7.3934    0.0000 C   0  0
   16.3549    8.2291    0.0000 O   0  0
   18.1062    6.2539    0.0000 O   0  0
   17.3831    5.8360    0.0000 C   0  0
   17.3831    5.0000    0.0000 O   0  0
   16.6601    6.2539    0.0000 C   0  0
   15.6318    6.9770    0.0000 C   0  0
   19.2474    8.2284    0.0000 O   0  0
   19.8378    8.8189    0.0000 C   0  0
   19.8378    9.6540    0.0000 C   0  0
   20.5610    8.4013    0.0000 O   0  0
   15.9315    5.8360    0.0000 C   0  0
   15.2027    6.2539    0.0000 C   0  0
   14.4739    5.8360    0.0000 C   0  0
   13.7452    6.2539    0.0000 C   0  0
   13.0164    5.8360    0.0000 C   0  0
   12.2876    6.2539    0.0000 C   0  0
   11.5589    5.8360    0.0000 C   0  0
   10.8301    5.8360    0.0000 C   0  0
   10.1014    6.2539    0.0000 C   0  0
    9.3726    5.8360    0.0000 C   0  0
    8.6438    6.2539    0.0000 C   0  0
    7.9151    5.8360    0.0000 C   0  0
    7.1863    6.2539    0.0000 C   0  0
    6.4575    5.8360    0.0000 C   0  0
    5.7288    6.2539    0.0000 C   0  0
    5.0000    5.8360    0.0000 C   0  0
   14.9031    7.3934    0.0000 C   0  0
   14.1743    6.9770    0.0000 C   0  0
   13.4456    7.3934    0.0000 C   0  0
   12.7168    6.9770    0.0000 C   0  0
   11.9880    7.3934    0.0000 C   0  0
   11.2593    6.9770    0.0000 C   0  0
   10.5305    7.3934    0.0000 C   0  0
    9.8017    7.3934    0.0000 C   0  0
    9.0730    6.9770    0.0000 C   0  0
    8.3442    7.3934    0.0000 C   0  0
    7.6155    6.9770    0.0000 C   0  0
    6.8867    7.3934    0.0000 C   0  0
    6.1579    6.9770    0.0000 C   0  0
    5.4292    7.3934    0.0000 C   0  0
   19.1097   10.0715    0.0000 C   0  0
   18.3809    9.6541    0.0000 C   0  0
   17.6522    9.6541    0.0000 C   0  0
   16.9234   10.0715    0.0000 C   0  0
   16.1946    9.6541    0.0000 C   0  0
   15.4659    9.6541    0.0000 C   0  0
   14.7371   10.0715    0.0000 C   0  0
   14.0083    9.6541    0.0000 C   0  0
   13.2796    9.6541    0.0000 C   0  0
   12.5508   10.0715    0.0000 C   0  0
   11.8220    9.6541    0.0000 C   0  0
   11.0933    9.6541    0.0000 C   0  0
   10.3645   10.0715    0.0000 C   0  0
    9.6358    9.6541    0.0000 C   0  0
    8.9070    9.6541    0.0000 C   0  0
    8.1782   10.0715    0.0000 C   0  0
    7.4495    9.6541    0.0000 C   0  0
    6.7207    9.6541    0.0000 C   0  0
    5.9919   10.0715    0.0000 C   0  0
    5.2632    9.6541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011000

> <Synonyms>
LMGL03011000

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011000

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23705

> <Molecular_Formula>
C59H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4842    7.3830    0.0000 C   0  0
   18.7640    6.9684    0.0000 C   0  0  1  0  0  0
   18.0442    7.3830    0.0000 C   0  0
   17.3240    6.9684    0.0000 O   0  0
   16.6041    7.3830    0.0000 C   0  0
   16.6041    8.2152    0.0000 O   0  0
   18.3479    6.2485    0.0000 O   0  0
   17.6279    5.8323    0.0000 C   0  0
   17.6279    5.0000    0.0000 O   0  0
   16.9081    6.2485    0.0000 C   0  0
   15.8841    6.9684    0.0000 C   0  0
   19.4842    8.2145    0.0000 O   0  0
   20.0721    8.8024    0.0000 C   0  0
   20.0721    9.6339    0.0000 C   0  0
   20.7921    8.3866    0.0000 O   0  0
   16.1826    5.8323    0.0000 C   0  0
   15.4569    6.2485    0.0000 C   0  0
   14.7313    5.8323    0.0000 C   0  0
   14.0057    6.2485    0.0000 C   0  0
   13.2801    5.8323    0.0000 C   0  0
   12.5545    6.2485    0.0000 C   0  0
   11.8289    5.8323    0.0000 C   0  0
   11.1032    6.2485    0.0000 C   0  0
   10.3776    5.8323    0.0000 C   0  0
    9.6520    6.2485    0.0000 C   0  0
    8.9264    5.8323    0.0000 C   0  0
    8.2008    6.2485    0.0000 C   0  0
    7.4752    5.8323    0.0000 C   0  0
    6.7495    6.2485    0.0000 C   0  0
    6.0239    5.8323    0.0000 C   0  0
    5.2983    6.2485    0.0000 C   0  0
   15.1586    7.3830    0.0000 C   0  0
   14.4330    6.9684    0.0000 C   0  0
   13.7074    7.3830    0.0000 C   0  0
   12.9818    6.9684    0.0000 C   0  0
   12.2562    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    6.9684    0.0000 C   0  0
    9.3537    7.3830    0.0000 C   0  0
    8.6281    6.9684    0.0000 C   0  0
    7.9025    7.3830    0.0000 C   0  0
    7.1768    6.9684    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   19.3470   10.0496    0.0000 C   0  0
   18.6214    9.6340    0.0000 C   0  0
   17.8958    9.6340    0.0000 C   0  0
   17.1702   10.0496    0.0000 C   0  0
   16.4446    9.6340    0.0000 C   0  0
   15.7190    9.6340    0.0000 C   0  0
   14.9933   10.0496    0.0000 C   0  0
   14.2677    9.6340    0.0000 C   0  0
   13.5421    9.6340    0.0000 C   0  0
   12.8165   10.0496    0.0000 C   0  0
   12.0909    9.6340    0.0000 C   0  0
   11.3653    9.6340    0.0000 C   0  0
   10.6397   10.0496    0.0000 C   0  0
    9.9140    9.6340    0.0000 C   0  0
    9.1884    9.6340    0.0000 C   0  0
    8.4628   10.0496    0.0000 C   0  0
    7.7372    9.6340    0.0000 C   0  0
    7.0116    9.6340    0.0000 C   0  0
    6.2860   10.0496    0.0000 C   0  0
    5.5603    9.6340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011001

> <Synonyms>
LMGL03011001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23706

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.5775    7.3984    0.0000 C   0  0
   18.8527    6.9811    0.0000 C   0  0  1  0  0  0
   18.1282    7.3984    0.0000 C   0  0
   17.4034    6.9811    0.0000 O   0  0
   16.6789    7.3984    0.0000 C   0  0
   16.6789    8.2359    0.0000 O   0  0
   18.4339    6.2565    0.0000 O   0  0
   17.7093    5.8377    0.0000 C   0  0
   17.7093    5.0000    0.0000 O   0  0
   16.9848    6.2565    0.0000 C   0  0
   15.9543    6.9811    0.0000 C   0  0
   19.5775    8.2352    0.0000 O   0  0
   20.1692    8.8269    0.0000 C   0  0
   20.1692    9.6637    0.0000 C   0  0
   20.8939    8.4084    0.0000 O   0  0
   16.2546    5.8377    0.0000 C   0  0
   15.5243    6.2565    0.0000 C   0  0
   14.7940    5.8377    0.0000 C   0  0
   14.0637    6.2565    0.0000 C   0  0
   13.3334    5.8377    0.0000 C   0  0
   12.6031    6.2565    0.0000 C   0  0
   11.8728    5.8377    0.0000 C   0  0
   11.1426    5.8377    0.0000 C   0  0
   10.4123    6.2565    0.0000 C   0  0
    9.6820    5.8377    0.0000 C   0  0
    8.9517    5.8377    0.0000 C   0  0
    8.2214    6.2565    0.0000 C   0  0
    7.4911    5.8377    0.0000 C   0  0
    6.7608    6.2565    0.0000 C   0  0
    6.0305    5.8377    0.0000 C   0  0
   15.2241    7.3984    0.0000 C   0  0
   14.4938    6.9811    0.0000 C   0  0
   13.7635    7.3984    0.0000 C   0  0
   13.0332    6.9811    0.0000 C   0  0
   12.3029    7.3984    0.0000 C   0  0
   11.5726    6.9811    0.0000 C   0  0
   10.8423    7.3984    0.0000 C   0  0
   10.1120    7.3984    0.0000 C   0  0
    9.3817    6.9811    0.0000 C   0  0
    8.6515    7.3984    0.0000 C   0  0
    7.9212    6.9811    0.0000 C   0  0
    7.1909    7.3984    0.0000 C   0  0
    6.4606    6.9811    0.0000 C   0  0
    5.7303    7.3984    0.0000 C   0  0
    5.0000    6.9811    0.0000 C   0  0
   19.4395   10.0821    0.0000 C   0  0
   18.7092    9.6638    0.0000 C   0  0
   17.9789    9.6638    0.0000 C   0  0
   17.2486   10.0821    0.0000 C   0  0
   16.5183    9.6638    0.0000 C   0  0
   15.7880    9.6638    0.0000 C   0  0
   15.0577   10.0821    0.0000 C   0  0
   14.3274    9.6638    0.0000 C   0  0
   13.5971    9.6638    0.0000 C   0  0
   12.8669   10.0821    0.0000 C   0  0
   12.1366    9.6638    0.0000 C   0  0
   11.4063    9.6638    0.0000 C   0  0
   10.6760   10.0821    0.0000 C   0  0
    9.9457    9.6638    0.0000 C   0  0
    9.2154    9.6638    0.0000 C   0  0
    8.4851   10.0821    0.0000 C   0  0
    7.7548    9.6638    0.0000 C   0  0
    7.0245    9.6638    0.0000 C   0  0
    6.2942   10.0821    0.0000 C   0  0
    5.5639    9.6638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011002

> <Synonyms>
LMGL03011002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011002

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23707

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8047    7.3635    0.0000 C   0  0
   20.0904    6.9523    0.0000 C   0  0  1  0  0  0
   19.3765    7.3635    0.0000 C   0  0
   18.6622    6.9523    0.0000 O   0  0
   17.9482    7.3635    0.0000 C   0  0
   17.9482    8.1888    0.0000 O   0  0
   19.6777    6.2382    0.0000 O   0  0
   18.9637    5.8255    0.0000 C   0  0
   18.9637    5.0000    0.0000 O   0  0
   18.2497    6.2382    0.0000 C   0  0
   17.2342    6.9523    0.0000 C   0  0
   20.8047    8.1881    0.0000 O   0  0
   21.3877    8.7712    0.0000 C   0  0
   21.3877    9.5958    0.0000 C   0  0
   22.1019    8.3588    0.0000 O   0  0
   17.5301    5.8255    0.0000 C   0  0
   16.8105    6.2382    0.0000 C   0  0
   16.0908    5.8255    0.0000 C   0  0
   15.3711    6.2382    0.0000 C   0  0
   14.6515    5.8255    0.0000 C   0  0
   13.9318    6.2382    0.0000 C   0  0
   13.2122    5.8255    0.0000 C   0  0
   12.4925    6.2382    0.0000 C   0  0
   11.7728    5.8255    0.0000 C   0  0
   11.0532    5.8255    0.0000 C   0  0
   10.3335    6.2382    0.0000 C   0  0
    9.6138    5.8255    0.0000 C   0  0
    8.8942    6.2382    0.0000 C   0  0
    8.1745    5.8255    0.0000 C   0  0
    7.4549    6.2382    0.0000 C   0  0
    6.7352    5.8255    0.0000 C   0  0
    6.0155    6.2382    0.0000 C   0  0
    5.2959    5.8255    0.0000 C   0  0
   16.5146    7.3635    0.0000 C   0  0
   15.7949    6.9523    0.0000 C   0  0
   15.0753    7.3635    0.0000 C   0  0
   14.3556    6.9523    0.0000 C   0  0
   13.6360    7.3635    0.0000 C   0  0
   12.9163    6.9523    0.0000 C   0  0
   12.1966    7.3635    0.0000 C   0  0
   11.4770    6.9523    0.0000 C   0  0
   10.7573    7.3635    0.0000 C   0  0
   10.0376    6.9523    0.0000 C   0  0
    9.3180    7.3635    0.0000 C   0  0
    8.5983    6.9523    0.0000 C   0  0
    7.8787    7.3635    0.0000 C   0  0
    7.1590    6.9523    0.0000 C   0  0
    6.4393    7.3635    0.0000 C   0  0
    5.7197    6.9523    0.0000 C   0  0
    5.0000    7.3635    0.0000 C   0  0
   20.6687   10.0082    0.0000 C   0  0
   19.9490    9.5959    0.0000 C   0  0
   19.2293   10.0082    0.0000 C   0  0
   18.5097    9.5959    0.0000 C   0  0
   17.7900   10.0082    0.0000 C   0  0
   17.0703    9.5959    0.0000 C   0  0
   16.3507   10.0082    0.0000 C   0  0
   15.6310    9.5959    0.0000 C   0  0
   14.9114   10.0082    0.0000 C   0  0
   14.1917   10.0082    0.0000 C   0  0
   13.4720    9.5959    0.0000 C   0  0
   12.7524   10.0082    0.0000 C   0  0
   12.0327    9.5959    0.0000 C   0  0
   11.3130   10.0082    0.0000 C   0  0
   10.5934    9.5959    0.0000 C   0  0
    9.8737   10.0082    0.0000 C   0  0
    9.1541    9.5959    0.0000 C   0  0
    8.4344   10.0082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011003

> <Synonyms>
LMGL03011003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23708

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6338    7.3825    0.0000 C   0  0
   19.9138    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3825    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6338    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1565    6.2482    0.0000 C   0  0
   14.4310    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9801    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3092    7.3825    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9564    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3825    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
    6.1527    7.3825    0.0000 C   0  0
    5.4272    6.9680    0.0000 C   0  0
   20.4967   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3203    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8694    9.6330    0.0000 C   0  0
   16.1439   10.0485    0.0000 C   0  0
   15.4184    9.6330    0.0000 C   0  0
   14.6930   10.0485    0.0000 C   0  0
   13.9675   10.0485    0.0000 C   0  0
   13.2421    9.6330    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911   10.0485    0.0000 C   0  0
   11.0657    9.6330    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011005

> <Synonyms>
LMGL03011005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011005

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23709

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6336    7.3825    0.0000 C   0  0
   19.9136    6.9680    0.0000 C   0  0  1  0  0  0
   19.1939    7.3825    0.0000 C   0  0
   18.4739    6.9680    0.0000 O   0  0
   17.7542    7.3825    0.0000 C   0  0
   17.7542    8.2145    0.0000 O   0  0
   19.4976    6.2482    0.0000 O   0  0
   18.7778    5.8322    0.0000 C   0  0
   18.7778    5.0000    0.0000 O   0  0
   18.0580    6.2482    0.0000 C   0  0
   17.0343    6.9680    0.0000 C   0  0
   20.6336    8.2138    0.0000 O   0  0
   21.2213    8.8016    0.0000 C   0  0
   21.2213    9.6328    0.0000 C   0  0
   21.9412    8.3858    0.0000 O   0  0
   17.3327    5.8322    0.0000 C   0  0
   16.6072    6.2482    0.0000 C   0  0
   15.8818    5.8322    0.0000 C   0  0
   15.1563    6.2482    0.0000 C   0  0
   14.4309    5.8322    0.0000 C   0  0
   13.7054    6.2482    0.0000 C   0  0
   12.9800    5.8322    0.0000 C   0  0
   12.2545    6.2482    0.0000 C   0  0
   11.5291    5.8322    0.0000 C   0  0
   10.8036    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3527    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3090    7.3825    0.0000 C   0  0
   15.5835    6.9680    0.0000 C   0  0
   14.8581    7.3825    0.0000 C   0  0
   14.1326    6.9680    0.0000 C   0  0
   13.4072    7.3825    0.0000 C   0  0
   12.6817    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2308    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7799    7.3825    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3290    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
    5.4272    7.3825    0.0000 C   0  0
   20.4965   10.0484    0.0000 C   0  0
   19.7710    9.6329    0.0000 C   0  0
   19.0456   10.0484    0.0000 C   0  0
   18.3201    9.6329    0.0000 C   0  0
   17.5947   10.0484    0.0000 C   0  0
   16.8692    9.6329    0.0000 C   0  0
   16.1438   10.0484    0.0000 C   0  0
   15.4183    9.6329    0.0000 C   0  0
   14.6929   10.0484    0.0000 C   0  0
   13.9674   10.0484    0.0000 C   0  0
   13.2419    9.6329    0.0000 C   0  0
   12.5165   10.0484    0.0000 C   0  0
   11.7910   10.0484    0.0000 C   0  0
   11.0656    9.6329    0.0000 C   0  0
   10.3401   10.0484    0.0000 C   0  0
    9.6147    9.6329    0.0000 C   0  0
    8.8892   10.0484    0.0000 C   0  0
    8.1638    9.6329    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011006

> <Synonyms>
LMGL03011006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011006

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23710

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8046    7.3635    0.0000 C   0  0
   20.0904    6.9523    0.0000 C   0  0  1  0  0  0
   19.3764    7.3635    0.0000 C   0  0
   18.6621    6.9523    0.0000 O   0  0
   17.9482    7.3635    0.0000 C   0  0
   17.9482    8.1888    0.0000 O   0  0
   19.6777    6.2382    0.0000 O   0  0
   18.9636    5.8255    0.0000 C   0  0
   18.9636    5.0000    0.0000 O   0  0
   18.2496    6.2382    0.0000 C   0  0
   17.2341    6.9523    0.0000 C   0  0
   20.8046    8.1881    0.0000 O   0  0
   21.3876    8.7712    0.0000 C   0  0
   21.3876    9.5958    0.0000 C   0  0
   22.1018    8.3588    0.0000 O   0  0
   17.5301    5.8255    0.0000 C   0  0
   16.8104    6.2382    0.0000 C   0  0
   16.0908    5.8255    0.0000 C   0  0
   15.3711    6.2382    0.0000 C   0  0
   14.6514    5.8255    0.0000 C   0  0
   13.9318    6.2382    0.0000 C   0  0
   13.2121    5.8255    0.0000 C   0  0
   12.4925    6.2382    0.0000 C   0  0
   11.7728    5.8255    0.0000 C   0  0
   11.0531    6.2382    0.0000 C   0  0
   10.3335    5.8255    0.0000 C   0  0
    9.6138    6.2382    0.0000 C   0  0
    8.8942    5.8255    0.0000 C   0  0
    8.1745    6.2382    0.0000 C   0  0
    7.4548    5.8255    0.0000 C   0  0
    6.7352    6.2382    0.0000 C   0  0
    6.0155    5.8255    0.0000 C   0  0
    5.2959    6.2382    0.0000 C   0  0
   16.5146    7.3635    0.0000 C   0  0
   15.7949    6.9523    0.0000 C   0  0
   15.0752    7.3635    0.0000 C   0  0
   14.3556    6.9523    0.0000 C   0  0
   13.6359    7.3635    0.0000 C   0  0
   12.9163    6.9523    0.0000 C   0  0
   12.1966    7.3635    0.0000 C   0  0
   11.4769    6.9523    0.0000 C   0  0
   10.7573    7.3635    0.0000 C   0  0
   10.0376    6.9523    0.0000 C   0  0
    9.3180    7.3635    0.0000 C   0  0
    8.5983    6.9523    0.0000 C   0  0
    7.8786    7.3635    0.0000 C   0  0
    7.1590    6.9523    0.0000 C   0  0
    6.4393    7.3635    0.0000 C   0  0
    5.7197    6.9523    0.0000 C   0  0
    5.0000    7.3635    0.0000 C   0  0
   20.6686   10.0081    0.0000 C   0  0
   19.9489    9.5959    0.0000 C   0  0
   19.2293   10.0081    0.0000 C   0  0
   18.5096    9.5959    0.0000 C   0  0
   17.7900   10.0081    0.0000 C   0  0
   17.0703    9.5959    0.0000 C   0  0
   16.3506   10.0081    0.0000 C   0  0
   15.6310    9.5959    0.0000 C   0  0
   14.9113   10.0081    0.0000 C   0  0
   14.1917   10.0081    0.0000 C   0  0
   13.4720    9.5959    0.0000 C   0  0
   12.7523   10.0081    0.0000 C   0  0
   12.0327   10.0081    0.0000 C   0  0
   11.3130    9.5959    0.0000 C   0  0
   10.5934   10.0081    0.0000 C   0  0
    9.8737    9.5959    0.0000 C   0  0
    9.1540   10.0081    0.0000 C   0  0
    8.4344    9.5959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011007

> <Synonyms>
LMGL03011007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23711

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6342    7.3826    0.0000 C   0  0
   19.9141    6.9681    0.0000 C   0  0  1  0  0  0
   19.1944    7.3826    0.0000 C   0  0
   18.4744    6.9681    0.0000 O   0  0
   17.7546    7.3826    0.0000 C   0  0
   17.7546    8.2146    0.0000 O   0  0
   19.4981    6.2482    0.0000 O   0  0
   18.7783    5.8322    0.0000 C   0  0
   18.7783    5.0000    0.0000 O   0  0
   18.0585    6.2482    0.0000 C   0  0
   17.0348    6.9681    0.0000 C   0  0
   20.6342    8.2139    0.0000 O   0  0
   21.2219    8.8017    0.0000 C   0  0
   21.2219    9.6330    0.0000 C   0  0
   21.9418    8.3860    0.0000 O   0  0
   17.3331    5.8322    0.0000 C   0  0
   16.6077    6.2482    0.0000 C   0  0
   15.8822    5.8322    0.0000 C   0  0
   15.1567    6.2482    0.0000 C   0  0
   14.4312    5.8322    0.0000 C   0  0
   13.7057    6.2482    0.0000 C   0  0
   12.9803    6.2482    0.0000 C   0  0
   12.2548    5.8322    0.0000 C   0  0
   11.5293    6.2482    0.0000 C   0  0
   10.8038    6.2482    0.0000 C   0  0
   10.0784    5.8322    0.0000 C   0  0
    9.3529    6.2482    0.0000 C   0  0
    8.6274    6.2482    0.0000 C   0  0
    7.9019    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4510    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3094    7.3826    0.0000 C   0  0
   15.5839    6.9681    0.0000 C   0  0
   14.8584    7.3826    0.0000 C   0  0
   14.1330    6.9681    0.0000 C   0  0
   13.4075    7.3826    0.0000 C   0  0
   12.6820    6.9681    0.0000 C   0  0
   11.9565    7.3826    0.0000 C   0  0
   11.2311    6.9681    0.0000 C   0  0
   10.5056    7.3826    0.0000 C   0  0
    9.7801    6.9681    0.0000 C   0  0
    9.0546    7.3826    0.0000 C   0  0
    8.3291    6.9681    0.0000 C   0  0
    7.6037    7.3826    0.0000 C   0  0
    6.8782    6.9681    0.0000 C   0  0
    6.1527    7.3826    0.0000 C   0  0
    5.4272    6.9681    0.0000 C   0  0
   20.4970   10.0486    0.0000 C   0  0
   19.7716    9.6331    0.0000 C   0  0
   19.0461   10.0486    0.0000 C   0  0
   18.3206    9.6331    0.0000 C   0  0
   17.5951   10.0486    0.0000 C   0  0
   16.8696    9.6331    0.0000 C   0  0
   16.1442    9.6331    0.0000 C   0  0
   15.4187   10.0486    0.0000 C   0  0
   14.6932    9.6331    0.0000 C   0  0
   13.9677    9.6331    0.0000 C   0  0
   13.2422   10.0486    0.0000 C   0  0
   12.5168    9.6331    0.0000 C   0  0
   11.7913    9.6331    0.0000 C   0  0
   11.0658   10.0486    0.0000 C   0  0
   10.3403    9.6331    0.0000 C   0  0
    9.6149   10.0486    0.0000 C   0  0
    8.8894    9.6331    0.0000 C   0  0
    8.1639   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011008

> <Synonyms>
LMGL03011008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23712

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6340    7.3826    0.0000 C   0  0
   19.9139    6.9680    0.0000 C   0  0  1  0  0  0
   19.1942    7.3826    0.0000 C   0  0
   18.4742    6.9680    0.0000 O   0  0
   17.7544    7.3826    0.0000 C   0  0
   17.7544    8.2145    0.0000 O   0  0
   19.4979    6.2482    0.0000 O   0  0
   18.7781    5.8322    0.0000 C   0  0
   18.7781    5.0000    0.0000 O   0  0
   18.0583    6.2482    0.0000 C   0  0
   17.0346    6.9680    0.0000 C   0  0
   20.6340    8.2138    0.0000 O   0  0
   21.2217    8.8017    0.0000 C   0  0
   21.2217    9.6329    0.0000 C   0  0
   21.9416    8.3859    0.0000 O   0  0
   17.3330    5.8322    0.0000 C   0  0
   16.6075    6.2482    0.0000 C   0  0
   15.8820    5.8322    0.0000 C   0  0
   15.1566    6.2482    0.0000 C   0  0
   14.4311    5.8322    0.0000 C   0  0
   13.7056    6.2482    0.0000 C   0  0
   12.9802    5.8322    0.0000 C   0  0
   12.2547    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8038    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9019    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3093    7.3826    0.0000 C   0  0
   15.5838    6.9680    0.0000 C   0  0
   14.8583    7.3826    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4074    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9564    7.3826    0.0000 C   0  0
   11.2310    7.3826    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3826    0.0000 C   0  0
    9.0546    6.9680    0.0000 C   0  0
    8.3291    7.3826    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8782    7.3826    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
    5.4272    7.3826    0.0000 C   0  0
   20.4968   10.0486    0.0000 C   0  0
   19.7714    9.6330    0.0000 C   0  0
   19.0459   10.0486    0.0000 C   0  0
   18.3204    9.6330    0.0000 C   0  0
   17.5949   10.0486    0.0000 C   0  0
   16.8695    9.6330    0.0000 C   0  0
   16.1440    9.6330    0.0000 C   0  0
   15.4185   10.0486    0.0000 C   0  0
   14.6931    9.6330    0.0000 C   0  0
   13.9676    9.6330    0.0000 C   0  0
   13.2421   10.0486    0.0000 C   0  0
   12.5167    9.6330    0.0000 C   0  0
   11.7912    9.6330    0.0000 C   0  0
   11.0657   10.0486    0.0000 C   0  0
   10.3403    9.6330    0.0000 C   0  0
    9.6148   10.0486    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1638   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011009

> <Synonyms>
LMGL03011009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011009

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23713

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6337    7.3825    0.0000 C   0  0
   19.9137    6.9680    0.0000 C   0  0  1  0  0  0
   19.1940    7.3825    0.0000 C   0  0
   18.4740    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4977    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6337    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9414    8.3859    0.0000 O   0  0
   17.3328    5.8322    0.0000 C   0  0
   16.6073    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1564    6.2482    0.0000 C   0  0
   14.4310    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9800    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5291    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3091    7.3825    0.0000 C   0  0
   15.5836    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1327    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7800    7.3825    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
    6.1527    7.3825    0.0000 C   0  0
    5.4272    6.9680    0.0000 C   0  0
   20.4966   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0457   10.0485    0.0000 C   0  0
   18.3202    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8693    9.6330    0.0000 C   0  0
   16.1439    9.6330    0.0000 C   0  0
   15.4184   10.0485    0.0000 C   0  0
   14.6929    9.6330    0.0000 C   0  0
   13.9675    9.6330    0.0000 C   0  0
   13.2420   10.0485    0.0000 C   0  0
   12.5166    9.6330    0.0000 C   0  0
   11.7911    9.6330    0.0000 C   0  0
   11.0656   10.0485    0.0000 C   0  0
   10.3402    9.6330    0.0000 C   0  0
    9.6147   10.0485    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011010

> <Synonyms>
LMGL03011010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011010

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23714

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6335    7.3825    0.0000 C   0  0
   19.9135    6.9680    0.0000 C   0  0  1  0  0  0
   19.1938    7.3825    0.0000 C   0  0
   18.4738    6.9680    0.0000 O   0  0
   17.7541    7.3825    0.0000 C   0  0
   17.7541    8.2144    0.0000 O   0  0
   19.4975    6.2482    0.0000 O   0  0
   18.7777    5.8322    0.0000 C   0  0
   18.7777    5.0000    0.0000 O   0  0
   18.0580    6.2482    0.0000 C   0  0
   17.0343    6.9680    0.0000 C   0  0
   20.6335    8.2137    0.0000 O   0  0
   21.2212    8.8016    0.0000 C   0  0
   21.2212    9.6328    0.0000 C   0  0
   21.9412    8.3858    0.0000 O   0  0
   17.3326    5.8322    0.0000 C   0  0
   16.6072    6.2482    0.0000 C   0  0
   15.8817    5.8322    0.0000 C   0  0
   15.1563    6.2482    0.0000 C   0  0
   14.4308    5.8322    0.0000 C   0  0
   13.7054    6.2482    0.0000 C   0  0
   12.9799    5.8322    0.0000 C   0  0
   12.2545    6.2482    0.0000 C   0  0
   11.5290    5.8322    0.0000 C   0  0
   10.8036    6.2482    0.0000 C   0  0
   10.0781    5.8322    0.0000 C   0  0
    9.3527    6.2482    0.0000 C   0  0
    8.6272    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1763    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7254    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3089    7.3825    0.0000 C   0  0
   15.5835    6.9680    0.0000 C   0  0
   14.8580    7.3825    0.0000 C   0  0
   14.1326    6.9680    0.0000 C   0  0
   13.4071    7.3825    0.0000 C   0  0
   12.6817    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2308    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7799    7.3825    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3290    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
    5.4272    7.3825    0.0000 C   0  0
   20.4964   10.0484    0.0000 C   0  0
   19.7710    9.6329    0.0000 C   0  0
   19.0455   10.0484    0.0000 C   0  0
   18.3201    9.6329    0.0000 C   0  0
   17.5946   10.0484    0.0000 C   0  0
   16.8692    9.6329    0.0000 C   0  0
   16.1437    9.6329    0.0000 C   0  0
   15.4183   10.0484    0.0000 C   0  0
   14.6928    9.6329    0.0000 C   0  0
   13.9674    9.6329    0.0000 C   0  0
   13.2419   10.0484    0.0000 C   0  0
   12.5165    9.6329    0.0000 C   0  0
   11.7910    9.6329    0.0000 C   0  0
   11.0656   10.0484    0.0000 C   0  0
   10.3401    9.6329    0.0000 C   0  0
    9.6147   10.0484    0.0000 C   0  0
    8.8892    9.6329    0.0000 C   0  0
    8.1638   10.0484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011011

> <Synonyms>
LMGL03011011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23715

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8374    7.3684    0.0000 C   0  0
   20.1216    6.9563    0.0000 C   0  0  1  0  0  0
   19.4062    7.3684    0.0000 C   0  0
   18.6904    6.9563    0.0000 O   0  0
   17.9750    7.3684    0.0000 C   0  0
   17.9750    8.1954    0.0000 O   0  0
   19.7081    6.2408    0.0000 O   0  0
   18.9925    5.8272    0.0000 C   0  0
   18.9925    5.0000    0.0000 O   0  0
   18.2771    6.2408    0.0000 C   0  0
   17.2595    6.9563    0.0000 C   0  0
   20.8374    8.1947    0.0000 O   0  0
   21.4216    8.7790    0.0000 C   0  0
   21.4216    9.6053    0.0000 C   0  0
   22.1372    8.3658    0.0000 O   0  0
   17.5560    5.8272    0.0000 C   0  0
   16.8349    6.2408    0.0000 C   0  0
   16.1137    5.8272    0.0000 C   0  0
   15.3926    6.2408    0.0000 C   0  0
   14.6714    5.8272    0.0000 C   0  0
   13.9503    6.2408    0.0000 C   0  0
   13.2291    5.8272    0.0000 C   0  0
   12.5080    6.2408    0.0000 C   0  0
   11.7868    5.8272    0.0000 C   0  0
   11.0657    6.2408    0.0000 C   0  0
   10.3445    5.8272    0.0000 C   0  0
    9.6234    6.2408    0.0000 C   0  0
    8.9022    5.8272    0.0000 C   0  0
    8.1811    6.2408    0.0000 C   0  0
    7.4599    5.8272    0.0000 C   0  0
    6.7388    6.2408    0.0000 C   0  0
    6.0176    5.8272    0.0000 C   0  0
   16.5384    7.3684    0.0000 C   0  0
   15.8173    6.9563    0.0000 C   0  0
   15.0961    7.3684    0.0000 C   0  0
   14.3750    6.9563    0.0000 C   0  0
   13.6538    7.3684    0.0000 C   0  0
   12.9327    6.9563    0.0000 C   0  0
   12.2115    7.3684    0.0000 C   0  0
   11.4904    6.9563    0.0000 C   0  0
   10.7692    7.3684    0.0000 C   0  0
   10.0481    6.9563    0.0000 C   0  0
    9.3269    7.3684    0.0000 C   0  0
    8.6058    6.9563    0.0000 C   0  0
    7.8846    7.3684    0.0000 C   0  0
    7.1635    6.9563    0.0000 C   0  0
    6.4423    7.3684    0.0000 C   0  0
    5.7212    6.9563    0.0000 C   0  0
    5.0000    7.3684    0.0000 C   0  0
   20.7011   10.0185    0.0000 C   0  0
   19.9799    9.6054    0.0000 C   0  0
   19.2588   10.0185    0.0000 C   0  0
   18.5376    9.6054    0.0000 C   0  0
   17.8165   10.0185    0.0000 C   0  0
   17.0953    9.6054    0.0000 C   0  0
   16.3741    9.6054    0.0000 C   0  0
   15.6530   10.0185    0.0000 C   0  0
   14.9318    9.6054    0.0000 C   0  0
   14.2107    9.6054    0.0000 C   0  0
   13.4895   10.0185    0.0000 C   0  0
   12.7684    9.6054    0.0000 C   0  0
   12.0472    9.6054    0.0000 C   0  0
   11.3261   10.0185    0.0000 C   0  0
   10.6049    9.6054    0.0000 C   0  0
    9.8838   10.0185    0.0000 C   0  0
    9.1626    9.6054    0.0000 C   0  0
    8.4415   10.0185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011012

> <Synonyms>
LMGL03011012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23716

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7330    7.3977    0.0000 C   0  0
   20.0084    6.9805    0.0000 C   0  0  1  0  0  0
   19.2841    7.3977    0.0000 C   0  0
   18.5595    6.9805    0.0000 O   0  0
   17.8352    7.3977    0.0000 C   0  0
   17.8352    8.2349    0.0000 O   0  0
   19.5897    6.2561    0.0000 O   0  0
   18.8654    5.8374    0.0000 C   0  0
   18.8654    5.0000    0.0000 O   0  0
   18.1411    6.2561    0.0000 C   0  0
   17.1109    6.9805    0.0000 C   0  0
   20.7330    8.2342    0.0000 O   0  0
   21.3245    8.8257    0.0000 C   0  0
   21.3245    9.6623    0.0000 C   0  0
   22.0489    8.4074    0.0000 O   0  0
   17.4111    5.8374    0.0000 C   0  0
   16.6810    6.2561    0.0000 C   0  0
   15.9510    5.8374    0.0000 C   0  0
   15.2209    5.8374    0.0000 C   0  0
   14.4908    6.2561    0.0000 C   0  0
   13.7608    5.8374    0.0000 C   0  0
   13.0307    5.8374    0.0000 C   0  0
   12.3006    6.2561    0.0000 C   0  0
   11.5706    5.8374    0.0000 C   0  0
   10.8405    5.8374    0.0000 C   0  0
   10.1105    6.2561    0.0000 C   0  0
    9.3804    5.8374    0.0000 C   0  0
    8.6503    5.8374    0.0000 C   0  0
    7.9203    6.2561    0.0000 C   0  0
    7.1902    5.8374    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7301    5.8374    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   16.3809    7.3977    0.0000 C   0  0
   15.6508    6.9805    0.0000 C   0  0
   14.9208    7.3977    0.0000 C   0  0
   14.1907    6.9805    0.0000 C   0  0
   13.4606    7.3977    0.0000 C   0  0
   12.7306    6.9805    0.0000 C   0  0
   12.0005    7.3977    0.0000 C   0  0
   11.2704    7.3977    0.0000 C   0  0
   10.5404    6.9805    0.0000 C   0  0
    9.8103    7.3977    0.0000 C   0  0
    9.0803    6.9805    0.0000 C   0  0
    8.3502    7.3977    0.0000 C   0  0
    7.6201    6.9805    0.0000 C   0  0
    6.8901    7.3977    0.0000 C   0  0
    6.1600    6.9805    0.0000 C   0  0
   20.5950   10.0805    0.0000 C   0  0
   19.8649    9.6624    0.0000 C   0  0
   19.1349   10.0805    0.0000 C   0  0
   18.4048   10.0805    0.0000 C   0  0
   17.6747    9.6624    0.0000 C   0  0
   16.9447   10.0805    0.0000 C   0  0
   16.2146   10.0805    0.0000 C   0  0
   15.4845    9.6624    0.0000 C   0  0
   14.7545   10.0805    0.0000 C   0  0
   14.0244   10.0805    0.0000 C   0  0
   13.2943    9.6624    0.0000 C   0  0
   12.5643   10.0805    0.0000 C   0  0
   11.8342   10.0805    0.0000 C   0  0
   11.1042    9.6624    0.0000 C   0  0
   10.3741   10.0805    0.0000 C   0  0
    9.6440    9.6624    0.0000 C   0  0
    8.9140   10.0805    0.0000 C   0  0
    8.1839    9.6624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011013

> <Synonyms>
LMGL03011013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011013

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23717

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7328    7.3976    0.0000 C   0  0
   20.0082    6.9805    0.0000 C   0  0  1  0  0  0
   19.2839    7.3976    0.0000 C   0  0
   18.5593    6.9805    0.0000 O   0  0
   17.8351    7.3976    0.0000 C   0  0
   17.8351    8.2349    0.0000 O   0  0
   19.5895    6.2561    0.0000 O   0  0
   18.8652    5.8374    0.0000 C   0  0
   18.8652    5.0000    0.0000 O   0  0
   18.1409    6.2561    0.0000 C   0  0
   17.1107    6.9805    0.0000 C   0  0
   20.7328    8.2341    0.0000 O   0  0
   21.3242    8.8257    0.0000 C   0  0
   21.3242    9.6622    0.0000 C   0  0
   22.0487    8.4073    0.0000 O   0  0
   17.4109    5.8374    0.0000 C   0  0
   16.6809    6.2561    0.0000 C   0  0
   15.9508    5.8374    0.0000 C   0  0
   15.2208    6.2561    0.0000 C   0  0
   14.4907    5.8374    0.0000 C   0  0
   13.7607    6.2561    0.0000 C   0  0
   13.0306    6.2561    0.0000 C   0  0
   12.3005    5.8374    0.0000 C   0  0
   11.5705    6.2561    0.0000 C   0  0
   10.8404    6.2561    0.0000 C   0  0
   10.1104    5.8374    0.0000 C   0  0
    9.3803    6.2561    0.0000 C   0  0
    8.6503    6.2561    0.0000 C   0  0
    7.9202    5.8374    0.0000 C   0  0
    7.1902    6.2561    0.0000 C   0  0
    6.4601    5.8374    0.0000 C   0  0
    5.7301    6.2561    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   16.3807    7.3976    0.0000 C   0  0
   15.6507    6.9805    0.0000 C   0  0
   14.9206    7.3976    0.0000 C   0  0
   14.1906    6.9805    0.0000 C   0  0
   13.4605    7.3976    0.0000 C   0  0
   12.7305    6.9805    0.0000 C   0  0
   12.0004    7.3976    0.0000 C   0  0
   11.2704    7.3976    0.0000 C   0  0
   10.5403    6.9805    0.0000 C   0  0
    9.8102    7.3976    0.0000 C   0  0
    9.0802    7.3976    0.0000 C   0  0
    8.3501    6.9805    0.0000 C   0  0
    7.6201    7.3976    0.0000 C   0  0
    6.8900    6.9805    0.0000 C   0  0
    6.1600    7.3976    0.0000 C   0  0
   20.5948   10.0805    0.0000 C   0  0
   19.8647    9.6623    0.0000 C   0  0
   19.1347   10.0805    0.0000 C   0  0
   18.4046   10.0805    0.0000 C   0  0
   17.6746    9.6623    0.0000 C   0  0
   16.9445   10.0805    0.0000 C   0  0
   16.2145   10.0805    0.0000 C   0  0
   15.4844    9.6623    0.0000 C   0  0
   14.7543   10.0805    0.0000 C   0  0
   14.0243   10.0805    0.0000 C   0  0
   13.2942    9.6623    0.0000 C   0  0
   12.5642   10.0805    0.0000 C   0  0
   11.8341   10.0805    0.0000 C   0  0
   11.1041    9.6623    0.0000 C   0  0
   10.3740   10.0805    0.0000 C   0  0
    9.6440    9.6623    0.0000 C   0  0
    8.9139   10.0805    0.0000 C   0  0
    8.1838    9.6623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011014

> <Synonyms>
LMGL03011014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011014

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23718

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6341    7.3826    0.0000 C   0  0
   19.9141    6.9681    0.0000 C   0  0  1  0  0  0
   19.1943    7.3826    0.0000 C   0  0
   18.4743    6.9681    0.0000 O   0  0
   17.7546    7.3826    0.0000 C   0  0
   17.7546    8.2146    0.0000 O   0  0
   19.4980    6.2482    0.0000 O   0  0
   18.7782    5.8322    0.0000 C   0  0
   18.7782    5.0000    0.0000 O   0  0
   18.0585    6.2482    0.0000 C   0  0
   17.0347    6.9681    0.0000 C   0  0
   20.6341    8.2139    0.0000 O   0  0
   21.2218    8.8017    0.0000 C   0  0
   21.2218    9.6330    0.0000 C   0  0
   21.9418    8.3860    0.0000 O   0  0
   17.3331    5.8322    0.0000 C   0  0
   16.6076    6.2482    0.0000 C   0  0
   15.8821    5.8322    0.0000 C   0  0
   15.1567    6.2482    0.0000 C   0  0
   14.4312    5.8322    0.0000 C   0  0
   13.7057    6.2482    0.0000 C   0  0
   12.9802    5.8322    0.0000 C   0  0
   12.2548    6.2482    0.0000 C   0  0
   11.5293    5.8322    0.0000 C   0  0
   10.8038    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3529    5.8322    0.0000 C   0  0
    8.6274    5.8322    0.0000 C   0  0
    7.9019    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4510    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3094    7.3826    0.0000 C   0  0
   15.5839    6.9681    0.0000 C   0  0
   14.8584    7.3826    0.0000 C   0  0
   14.1329    6.9681    0.0000 C   0  0
   13.4075    7.3826    0.0000 C   0  0
   12.6820    6.9681    0.0000 C   0  0
   11.9565    7.3826    0.0000 C   0  0
   11.2310    6.9681    0.0000 C   0  0
   10.5056    7.3826    0.0000 C   0  0
    9.7801    6.9681    0.0000 C   0  0
    9.0546    7.3826    0.0000 C   0  0
    8.3291    6.9681    0.0000 C   0  0
    7.6037    7.3826    0.0000 C   0  0
    6.8782    6.9681    0.0000 C   0  0
    6.1527    7.3826    0.0000 C   0  0
    5.4272    6.9681    0.0000 C   0  0
   20.4970   10.0486    0.0000 C   0  0
   19.7715    9.6331    0.0000 C   0  0
   19.0460   10.0486    0.0000 C   0  0
   18.3205   10.0486    0.0000 C   0  0
   17.5951    9.6331    0.0000 C   0  0
   16.8696   10.0486    0.0000 C   0  0
   16.1441   10.0486    0.0000 C   0  0
   15.4186    9.6331    0.0000 C   0  0
   14.6932   10.0486    0.0000 C   0  0
   13.9677   10.0486    0.0000 C   0  0
   13.2422    9.6331    0.0000 C   0  0
   12.5167   10.0486    0.0000 C   0  0
   11.7913   10.0486    0.0000 C   0  0
   11.0658    9.6331    0.0000 C   0  0
   10.3403   10.0486    0.0000 C   0  0
    9.6148    9.6331    0.0000 C   0  0
    8.8894   10.0486    0.0000 C   0  0
    8.1639    9.6331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011015

> <Synonyms>
LMGL03011015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23719

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2404    7.3878    0.0000 C   0  0
   19.5188    6.9724    0.0000 C   0  0  1  0  0  0
   18.7975    7.3878    0.0000 C   0  0
   18.0759    6.9724    0.0000 O   0  0
   17.3545    7.3878    0.0000 C   0  0
   17.3545    8.2217    0.0000 O   0  0
   19.1018    6.2510    0.0000 O   0  0
   18.3804    5.8340    0.0000 C   0  0
   18.3804    5.0000    0.0000 O   0  0
   17.6591    6.2510    0.0000 C   0  0
   16.6331    6.9724    0.0000 C   0  0
   20.2404    8.2209    0.0000 O   0  0
   20.8295    8.8101    0.0000 C   0  0
   20.8295    9.6432    0.0000 C   0  0
   21.5510    8.3934    0.0000 O   0  0
   16.9321    5.8340    0.0000 C   0  0
   16.2051    6.2510    0.0000 C   0  0
   15.4780    5.8340    0.0000 C   0  0
   14.7509    6.2510    0.0000 C   0  0
   14.0238    5.8340    0.0000 C   0  0
   13.2967    6.2510    0.0000 C   0  0
   12.5697    5.8340    0.0000 C   0  0
   11.8426    6.2510    0.0000 C   0  0
   11.1155    5.8340    0.0000 C   0  0
   10.3884    6.2510    0.0000 C   0  0
    9.6614    5.8340    0.0000 C   0  0
    8.9343    6.2510    0.0000 C   0  0
    8.2072    5.8340    0.0000 C   0  0
    7.4801    6.2510    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.9061    7.3878    0.0000 C   0  0
   15.1791    6.9724    0.0000 C   0  0
   14.4520    7.3878    0.0000 C   0  0
   13.7249    6.9724    0.0000 C   0  0
   12.9978    7.3878    0.0000 C   0  0
   12.2708    6.9724    0.0000 C   0  0
   11.5437    7.3878    0.0000 C   0  0
   10.8166    7.3878    0.0000 C   0  0
   10.0895    6.9724    0.0000 C   0  0
    9.3625    7.3878    0.0000 C   0  0
    8.6354    7.3878    0.0000 C   0  0
    7.9083    6.9724    0.0000 C   0  0
    7.1812    7.3878    0.0000 C   0  0
    6.4542    7.3878    0.0000 C   0  0
    5.7271    6.9724    0.0000 C   0  0
    5.0000    7.3878    0.0000 C   0  0
   20.1030   10.0597    0.0000 C   0  0
   19.3759    9.6433    0.0000 C   0  0
   18.6488   10.0597    0.0000 C   0  0
   17.9218   10.0597    0.0000 C   0  0
   17.1947    9.6433    0.0000 C   0  0
   16.4676   10.0597    0.0000 C   0  0
   15.7405   10.0597    0.0000 C   0  0
   15.0135    9.6433    0.0000 C   0  0
   14.2864   10.0597    0.0000 C   0  0
   13.5593   10.0597    0.0000 C   0  0
   12.8322    9.6433    0.0000 C   0  0
   12.1052   10.0597    0.0000 C   0  0
   11.3781   10.0597    0.0000 C   0  0
   10.6510    9.6433    0.0000 C   0  0
    9.9239   10.0597    0.0000 C   0  0
    9.1968    9.6433    0.0000 C   0  0
    8.4698   10.0597    0.0000 C   0  0
    7.7427    9.6433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011018

> <Synonyms>
LMGL03011018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011018

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23720

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.8033    7.4084    0.0000 C   0  0
   20.0755    6.9894    0.0000 C   0  0  1  0  0  0
   19.3480    7.4084    0.0000 C   0  0
   18.6201    6.9894    0.0000 O   0  0
   17.8926    7.4084    0.0000 C   0  0
   17.8926    8.2494    0.0000 O   0  0
   19.6550    6.2617    0.0000 O   0  0
   18.9273    5.8412    0.0000 C   0  0
   18.9273    5.0000    0.0000 O   0  0
   18.1998    6.2617    0.0000 C   0  0
   17.1650    6.9894    0.0000 C   0  0
   20.8033    8.2486    0.0000 O   0  0
   21.3974    8.8428    0.0000 C   0  0
   21.3974    9.6831    0.0000 C   0  0
   22.1252    8.4226    0.0000 O   0  0
   17.4666    5.8412    0.0000 C   0  0
   16.7333    6.2617    0.0000 C   0  0
   15.9999    5.8412    0.0000 C   0  0
   15.2666    5.8412    0.0000 C   0  0
   14.5333    6.2617    0.0000 C   0  0
   13.7999    5.8412    0.0000 C   0  0
   13.0666    5.8412    0.0000 C   0  0
   12.3333    6.2617    0.0000 C   0  0
   11.6000    5.8412    0.0000 C   0  0
   10.8666    5.8412    0.0000 C   0  0
   10.1333    6.2617    0.0000 C   0  0
    9.4000    5.8412    0.0000 C   0  0
    8.6666    5.8412    0.0000 C   0  0
    7.9333    6.2617    0.0000 C   0  0
    7.2000    5.8412    0.0000 C   0  0
    6.4667    5.8412    0.0000 C   0  0
    5.7333    6.2617    0.0000 C   0  0
    5.0000    5.8412    0.0000 C   0  0
   16.4318    7.4084    0.0000 C   0  0
   15.6984    6.9894    0.0000 C   0  0
   14.9651    7.4084    0.0000 C   0  0
   14.2318    6.9894    0.0000 C   0  0
   13.4985    7.4084    0.0000 C   0  0
   12.7651    6.9894    0.0000 C   0  0
   12.0318    7.4084    0.0000 C   0  0
   11.2985    7.4084    0.0000 C   0  0
   10.5651    6.9894    0.0000 C   0  0
    9.8318    7.4084    0.0000 C   0  0
    9.0985    6.9894    0.0000 C   0  0
    8.3652    7.4084    0.0000 C   0  0
    7.6318    6.9894    0.0000 C   0  0
    6.8985    7.4084    0.0000 C   0  0
   20.6647   10.1033    0.0000 C   0  0
   19.9314    9.6832    0.0000 C   0  0
   19.1981   10.1033    0.0000 C   0  0
   18.4647   10.1033    0.0000 C   0  0
   17.7314    9.6832    0.0000 C   0  0
   16.9981   10.1033    0.0000 C   0  0
   16.2647   10.1033    0.0000 C   0  0
   15.5314    9.6832    0.0000 C   0  0
   14.7981   10.1033    0.0000 C   0  0
   14.0648   10.1033    0.0000 C   0  0
   13.3314    9.6832    0.0000 C   0  0
   12.5981   10.1033    0.0000 C   0  0
   11.8648   10.1033    0.0000 C   0  0
   11.1314    9.6832    0.0000 C   0  0
   10.3981   10.1033    0.0000 C   0  0
    9.6648   10.1033    0.0000 C   0  0
    8.9315    9.6832    0.0000 C   0  0
    8.1981   10.1033    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011019

> <Synonyms>
LMGL03011019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011019

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23721

> <Molecular_Formula>
C59H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.68939

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7331    7.3977    0.0000 C   0  0
   20.0085    6.9805    0.0000 C   0  0  1  0  0  0
   19.2843    7.3977    0.0000 C   0  0
   18.5597    6.9805    0.0000 O   0  0
   17.8354    7.3977    0.0000 C   0  0
   17.8354    8.2349    0.0000 O   0  0
   19.5899    6.2561    0.0000 O   0  0
   18.8655    5.8375    0.0000 C   0  0
   18.8655    5.0000    0.0000 O   0  0
   18.1412    6.2561    0.0000 C   0  0
   17.1110    6.9805    0.0000 C   0  0
   20.7331    8.2342    0.0000 O   0  0
   21.3246    8.8258    0.0000 C   0  0
   21.3246    9.6623    0.0000 C   0  0
   22.0491    8.4074    0.0000 O   0  0
   17.4112    5.8375    0.0000 C   0  0
   16.6811    6.2561    0.0000 C   0  0
   15.9511    5.8375    0.0000 C   0  0
   15.2210    5.8375    0.0000 C   0  0
   14.4909    6.2561    0.0000 C   0  0
   13.7609    5.8375    0.0000 C   0  0
   13.0308    5.8375    0.0000 C   0  0
   12.3007    6.2561    0.0000 C   0  0
   11.5706    5.8375    0.0000 C   0  0
   10.8406    5.8375    0.0000 C   0  0
   10.1105    6.2561    0.0000 C   0  0
    9.3804    5.8375    0.0000 C   0  0
    8.6504    5.8375    0.0000 C   0  0
    7.9203    6.2561    0.0000 C   0  0
    7.1902    5.8375    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7301    5.8375    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   16.3810    7.3977    0.0000 C   0  0
   15.6509    6.9805    0.0000 C   0  0
   14.9209    7.3977    0.0000 C   0  0
   14.1908    6.9805    0.0000 C   0  0
   13.4607    7.3977    0.0000 C   0  0
   12.7306    6.9805    0.0000 C   0  0
   12.0006    7.3977    0.0000 C   0  0
   11.2705    6.9805    0.0000 C   0  0
   10.5404    7.3977    0.0000 C   0  0
    9.8104    6.9805    0.0000 C   0  0
    9.0803    7.3977    0.0000 C   0  0
    8.3502    6.9805    0.0000 C   0  0
    7.6201    7.3977    0.0000 C   0  0
    6.8901    6.9805    0.0000 C   0  0
    6.1600    7.3977    0.0000 C   0  0
   20.5951   10.0806    0.0000 C   0  0
   19.8651    9.6624    0.0000 C   0  0
   19.1350   10.0806    0.0000 C   0  0
   18.4049   10.0806    0.0000 C   0  0
   17.6749    9.6624    0.0000 C   0  0
   16.9448   10.0806    0.0000 C   0  0
   16.2147   10.0806    0.0000 C   0  0
   15.4846    9.6624    0.0000 C   0  0
   14.7546   10.0806    0.0000 C   0  0
   14.0245   10.0806    0.0000 C   0  0
   13.2944    9.6624    0.0000 C   0  0
   12.5644   10.0806    0.0000 C   0  0
   11.8343   10.0806    0.0000 C   0  0
   11.1042    9.6624    0.0000 C   0  0
   10.3741   10.0806    0.0000 C   0  0
    9.6441   10.0806    0.0000 C   0  0
    8.9140    9.6624    0.0000 C   0  0
    8.1839   10.0806    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011020

> <Synonyms>
LMGL03011020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011020

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23722

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7329    7.3976    0.0000 C   0  0
   20.0083    6.9805    0.0000 C   0  0  1  0  0  0
   19.2841    7.3976    0.0000 C   0  0
   18.5595    6.9805    0.0000 O   0  0
   17.8352    7.3976    0.0000 C   0  0
   17.8352    8.2349    0.0000 O   0  0
   19.5897    6.2561    0.0000 O   0  0
   18.8653    5.8374    0.0000 C   0  0
   18.8653    5.0000    0.0000 O   0  0
   18.1410    6.2561    0.0000 C   0  0
   17.1108    6.9805    0.0000 C   0  0
   20.7329    8.2342    0.0000 O   0  0
   21.3244    8.8257    0.0000 C   0  0
   21.3244    9.6623    0.0000 C   0  0
   22.0489    8.4074    0.0000 O   0  0
   17.4110    5.8374    0.0000 C   0  0
   16.6810    6.2561    0.0000 C   0  0
   15.9509    5.8374    0.0000 C   0  0
   15.2209    6.2561    0.0000 C   0  0
   14.4908    5.8374    0.0000 C   0  0
   13.7607    6.2561    0.0000 C   0  0
   13.0307    6.2561    0.0000 C   0  0
   12.3006    5.8374    0.0000 C   0  0
   11.5706    6.2561    0.0000 C   0  0
   10.8405    6.2561    0.0000 C   0  0
   10.1104    5.8374    0.0000 C   0  0
    9.3804    6.2561    0.0000 C   0  0
    8.6503    6.2561    0.0000 C   0  0
    7.9202    5.8374    0.0000 C   0  0
    7.1902    6.2561    0.0000 C   0  0
    6.4601    5.8374    0.0000 C   0  0
    5.7301    6.2561    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   16.3808    7.3976    0.0000 C   0  0
   15.6508    6.9805    0.0000 C   0  0
   14.9207    7.3976    0.0000 C   0  0
   14.1907    6.9805    0.0000 C   0  0
   13.4606    7.3976    0.0000 C   0  0
   12.7305    6.9805    0.0000 C   0  0
   12.0005    7.3976    0.0000 C   0  0
   11.2704    7.3976    0.0000 C   0  0
   10.5404    6.9805    0.0000 C   0  0
    9.8103    7.3976    0.0000 C   0  0
    9.0802    6.9805    0.0000 C   0  0
    8.3502    7.3976    0.0000 C   0  0
    7.6201    6.9805    0.0000 C   0  0
    6.8900    7.3976    0.0000 C   0  0
    6.1600    6.9805    0.0000 C   0  0
   20.5949   10.0805    0.0000 C   0  0
   19.8649    9.6624    0.0000 C   0  0
   19.1348   10.0805    0.0000 C   0  0
   18.4047   10.0805    0.0000 C   0  0
   17.6747    9.6624    0.0000 C   0  0
   16.9446   10.0805    0.0000 C   0  0
   16.2146   10.0805    0.0000 C   0  0
   15.4845    9.6624    0.0000 C   0  0
   14.7544   10.0805    0.0000 C   0  0
   14.0244   10.0805    0.0000 C   0  0
   13.2943    9.6624    0.0000 C   0  0
   12.5642   10.0805    0.0000 C   0  0
   11.8342   10.0805    0.0000 C   0  0
   11.1041    9.6624    0.0000 C   0  0
   10.3741   10.0805    0.0000 C   0  0
    9.6440   10.0805    0.0000 C   0  0
    8.9139    9.6624    0.0000 C   0  0
    8.1839   10.0805    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011021

> <Synonyms>
LMGL03011021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011021

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23723

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7327    7.3976    0.0000 C   0  0
   20.0081    6.9805    0.0000 C   0  0  1  0  0  0
   19.2839    7.3976    0.0000 C   0  0
   18.5593    6.9805    0.0000 O   0  0
   17.8350    7.3976    0.0000 C   0  0
   17.8350    8.2348    0.0000 O   0  0
   19.5895    6.2561    0.0000 O   0  0
   18.8651    5.8374    0.0000 C   0  0
   18.8651    5.0000    0.0000 O   0  0
   18.1408    6.2561    0.0000 C   0  0
   17.1106    6.9805    0.0000 C   0  0
   20.7327    8.2341    0.0000 O   0  0
   21.3242    8.8257    0.0000 C   0  0
   21.3242    9.6622    0.0000 C   0  0
   22.0486    8.4073    0.0000 O   0  0
   17.4109    5.8374    0.0000 C   0  0
   16.6808    6.2561    0.0000 C   0  0
   15.9508    5.8374    0.0000 C   0  0
   15.2207    6.2561    0.0000 C   0  0
   14.4907    5.8374    0.0000 C   0  0
   13.7606    6.2561    0.0000 C   0  0
   13.0306    5.8374    0.0000 C   0  0
   12.3005    6.2561    0.0000 C   0  0
   11.5705    5.8374    0.0000 C   0  0
   10.8404    5.8374    0.0000 C   0  0
   10.1104    6.2561    0.0000 C   0  0
    9.3803    5.8374    0.0000 C   0  0
    8.6503    5.8374    0.0000 C   0  0
    7.9202    6.2561    0.0000 C   0  0
    7.1902    5.8374    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7301    5.8374    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   16.3807    7.3976    0.0000 C   0  0
   15.6506    6.9805    0.0000 C   0  0
   14.9206    7.3976    0.0000 C   0  0
   14.1905    6.9805    0.0000 C   0  0
   13.4605    7.3976    0.0000 C   0  0
   12.7304    6.9805    0.0000 C   0  0
   12.0004    7.3976    0.0000 C   0  0
   11.2703    7.3976    0.0000 C   0  0
   10.5403    6.9805    0.0000 C   0  0
    9.8102    7.3976    0.0000 C   0  0
    9.0802    7.3976    0.0000 C   0  0
    8.3501    6.9805    0.0000 C   0  0
    7.6201    7.3976    0.0000 C   0  0
    6.8900    6.9805    0.0000 C   0  0
    6.1600    7.3976    0.0000 C   0  0
   20.5947   10.0804    0.0000 C   0  0
   19.8647    9.6623    0.0000 C   0  0
   19.1346   10.0804    0.0000 C   0  0
   18.4046   10.0804    0.0000 C   0  0
   17.6745    9.6623    0.0000 C   0  0
   16.9445   10.0804    0.0000 C   0  0
   16.2144   10.0804    0.0000 C   0  0
   15.4843    9.6623    0.0000 C   0  0
   14.7543   10.0804    0.0000 C   0  0
   14.0242   10.0804    0.0000 C   0  0
   13.2942    9.6623    0.0000 C   0  0
   12.5641   10.0804    0.0000 C   0  0
   11.8341   10.0804    0.0000 C   0  0
   11.1040    9.6623    0.0000 C   0  0
   10.3740   10.0804    0.0000 C   0  0
    9.6439   10.0804    0.0000 C   0  0
    8.9139    9.6623    0.0000 C   0  0
    8.1838   10.0804    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011022

> <Synonyms>
LMGL03011022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011022

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23724

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6340    7.3826    0.0000 C   0  0
   19.9140    6.9680    0.0000 C   0  0  1  0  0  0
   19.1943    7.3826    0.0000 C   0  0
   18.4742    6.9680    0.0000 O   0  0
   17.7545    7.3826    0.0000 C   0  0
   17.7545    8.2145    0.0000 O   0  0
   19.4980    6.2482    0.0000 O   0  0
   18.7781    5.8322    0.0000 C   0  0
   18.7781    5.0000    0.0000 O   0  0
   18.0584    6.2482    0.0000 C   0  0
   17.0347    6.9680    0.0000 C   0  0
   20.6340    8.2138    0.0000 O   0  0
   21.2218    8.8017    0.0000 C   0  0
   21.2218    9.6329    0.0000 C   0  0
   21.9417    8.3859    0.0000 O   0  0
   17.3330    5.8322    0.0000 C   0  0
   16.6076    6.2482    0.0000 C   0  0
   15.8821    5.8322    0.0000 C   0  0
   15.1566    6.2482    0.0000 C   0  0
   14.4311    5.8322    0.0000 C   0  0
   13.7057    6.2482    0.0000 C   0  0
   12.9802    5.8322    0.0000 C   0  0
   12.2547    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8038    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6274    6.2482    0.0000 C   0  0
    7.9019    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3093    7.3826    0.0000 C   0  0
   15.5838    6.9680    0.0000 C   0  0
   14.8584    7.3826    0.0000 C   0  0
   14.1329    6.9680    0.0000 C   0  0
   13.4074    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9565    7.3826    0.0000 C   0  0
   11.2310    6.9680    0.0000 C   0  0
   10.5055    7.3826    0.0000 C   0  0
    9.7801    6.9680    0.0000 C   0  0
    9.0546    7.3826    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3826    0.0000 C   0  0
    6.8782    6.9680    0.0000 C   0  0
    6.1527    7.3826    0.0000 C   0  0
    5.4272    6.9680    0.0000 C   0  0
   20.4969   10.0486    0.0000 C   0  0
   19.7714    9.6330    0.0000 C   0  0
   19.0459   10.0486    0.0000 C   0  0
   18.3205   10.0486    0.0000 C   0  0
   17.5950    9.6330    0.0000 C   0  0
   16.8695   10.0486    0.0000 C   0  0
   16.1441   10.0486    0.0000 C   0  0
   15.4186    9.6330    0.0000 C   0  0
   14.6931   10.0486    0.0000 C   0  0
   13.9676   10.0486    0.0000 C   0  0
   13.2422    9.6330    0.0000 C   0  0
   12.5167   10.0486    0.0000 C   0  0
   11.7912   10.0486    0.0000 C   0  0
   11.0658    9.6330    0.0000 C   0  0
   10.3403   10.0486    0.0000 C   0  0
    9.6148   10.0486    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1639   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011023

> <Synonyms>
LMGL03011023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011023

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23725

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6338    7.3825    0.0000 C   0  0
   19.9138    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3825    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6338    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1565    6.2482    0.0000 C   0  0
   14.4310    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9801    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8037    6.2482    0.0000 C   0  0
   10.0782    5.8322    0.0000 C   0  0
    9.3528    6.2482    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3092    7.3825    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9564    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3825    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3291    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
    5.4272    7.3825    0.0000 C   0  0
   20.4967   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3203   10.0485    0.0000 C   0  0
   17.5948    9.6330    0.0000 C   0  0
   16.8694   10.0485    0.0000 C   0  0
   16.1439   10.0485    0.0000 C   0  0
   15.4184    9.6330    0.0000 C   0  0
   14.6930   10.0485    0.0000 C   0  0
   13.9675   10.0485    0.0000 C   0  0
   13.2421    9.6330    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911   10.0485    0.0000 C   0  0
   11.0657    9.6330    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147   10.0485    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011024

> <Synonyms>
LMGL03011024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23726

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2406    7.3879    0.0000 C   0  0
   19.5189    6.9724    0.0000 C   0  0  1  0  0  0
   18.7976    7.3879    0.0000 C   0  0
   18.0760    6.9724    0.0000 O   0  0
   17.3547    7.3879    0.0000 C   0  0
   17.3547    8.2217    0.0000 O   0  0
   19.1020    6.2510    0.0000 O   0  0
   18.3805    5.8340    0.0000 C   0  0
   18.3805    5.0000    0.0000 O   0  0
   17.6592    6.2510    0.0000 C   0  0
   16.6332    6.9724    0.0000 C   0  0
   20.2406    8.2210    0.0000 O   0  0
   20.8296    8.8101    0.0000 C   0  0
   20.8296    9.6432    0.0000 C   0  0
   21.5511    8.3935    0.0000 O   0  0
   16.9322    5.8340    0.0000 C   0  0
   16.2052    6.2510    0.0000 C   0  0
   15.4781    5.8340    0.0000 C   0  0
   14.7510    6.2510    0.0000 C   0  0
   14.0239    5.8340    0.0000 C   0  0
   13.2968    6.2510    0.0000 C   0  0
   12.5697    5.8340    0.0000 C   0  0
   11.8427    6.2510    0.0000 C   0  0
   11.1156    5.8340    0.0000 C   0  0
   10.3885    6.2510    0.0000 C   0  0
    9.6614    5.8340    0.0000 C   0  0
    8.9343    6.2510    0.0000 C   0  0
    8.2072    5.8340    0.0000 C   0  0
    7.4802    6.2510    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.9062    7.3879    0.0000 C   0  0
   15.1792    6.9724    0.0000 C   0  0
   14.4521    7.3879    0.0000 C   0  0
   13.7250    6.9724    0.0000 C   0  0
   12.9979    7.3879    0.0000 C   0  0
   12.2708    6.9724    0.0000 C   0  0
   11.5437    7.3879    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0896    6.9724    0.0000 C   0  0
    9.3625    7.3879    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9083    6.9724    0.0000 C   0  0
    7.1812    7.3879    0.0000 C   0  0
    6.4542    6.9724    0.0000 C   0  0
    5.7271    7.3879    0.0000 C   0  0
    5.0000    6.9724    0.0000 C   0  0
   20.1031   10.0598    0.0000 C   0  0
   19.3760    9.6433    0.0000 C   0  0
   18.6490   10.0598    0.0000 C   0  0
   17.9219   10.0598    0.0000 C   0  0
   17.1948    9.6433    0.0000 C   0  0
   16.4677   10.0598    0.0000 C   0  0
   15.7406   10.0598    0.0000 C   0  0
   15.0135    9.6433    0.0000 C   0  0
   14.2865   10.0598    0.0000 C   0  0
   13.5594   10.0598    0.0000 C   0  0
   12.8323    9.6433    0.0000 C   0  0
   12.1052   10.0598    0.0000 C   0  0
   11.3781   10.0598    0.0000 C   0  0
   10.6510    9.6433    0.0000 C   0  0
    9.9240   10.0598    0.0000 C   0  0
    9.1969   10.0598    0.0000 C   0  0
    8.4698    9.6433    0.0000 C   0  0
    7.7427   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011025

> <Synonyms>
LMGL03011025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23727

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3715    7.4084    0.0000 C   0  0
   19.6437    6.9894    0.0000 C   0  0  1  0  0  0
   18.9161    7.4084    0.0000 C   0  0
   18.1883    6.9894    0.0000 O   0  0
   17.4608    7.4084    0.0000 C   0  0
   17.4608    8.2494    0.0000 O   0  0
   19.2231    6.2617    0.0000 O   0  0
   18.4955    5.8412    0.0000 C   0  0
   18.4955    5.0000    0.0000 O   0  0
   17.7680    6.2617    0.0000 C   0  0
   16.7332    6.9894    0.0000 C   0  0
   20.3715    8.2486    0.0000 O   0  0
   20.9656    8.8428    0.0000 C   0  0
   20.9656    9.6831    0.0000 C   0  0
   21.6933    8.4226    0.0000 O   0  0
   17.0347    5.8412    0.0000 C   0  0
   16.3014    6.2617    0.0000 C   0  0
   15.5681    5.8412    0.0000 C   0  0
   14.8347    6.2617    0.0000 C   0  0
   14.1014    5.8412    0.0000 C   0  0
   13.3681    6.2617    0.0000 C   0  0
   12.6348    5.8412    0.0000 C   0  0
   11.9014    5.8412    0.0000 C   0  0
   11.1681    6.2617    0.0000 C   0  0
   10.4348    5.8412    0.0000 C   0  0
    9.7014    5.8412    0.0000 C   0  0
    8.9681    6.2617    0.0000 C   0  0
    8.2348    5.8412    0.0000 C   0  0
    7.5015    5.8412    0.0000 C   0  0
    6.7681    6.2617    0.0000 C   0  0
    6.0348    5.8412    0.0000 C   0  0
   15.9999    7.4084    0.0000 C   0  0
   15.2666    6.9894    0.0000 C   0  0
   14.5333    7.4084    0.0000 C   0  0
   13.7999    6.9894    0.0000 C   0  0
   13.0666    7.4084    0.0000 C   0  0
   12.3333    6.9894    0.0000 C   0  0
   11.6000    7.4084    0.0000 C   0  0
   10.8666    7.4084    0.0000 C   0  0
   10.1333    6.9894    0.0000 C   0  0
    9.4000    7.4084    0.0000 C   0  0
    8.6666    7.4084    0.0000 C   0  0
    7.9333    6.9894    0.0000 C   0  0
    7.2000    7.4084    0.0000 C   0  0
    6.4667    7.4084    0.0000 C   0  0
    5.7333    6.9894    0.0000 C   0  0
    5.0000    7.4084    0.0000 C   0  0
   20.2329   10.1033    0.0000 C   0  0
   19.4995    9.6832    0.0000 C   0  0
   18.7662   10.1033    0.0000 C   0  0
   18.0329   10.1033    0.0000 C   0  0
   17.2995    9.6832    0.0000 C   0  0
   16.5662   10.1033    0.0000 C   0  0
   15.8329   10.1033    0.0000 C   0  0
   15.0996    9.6832    0.0000 C   0  0
   14.3662   10.1033    0.0000 C   0  0
   13.6329   10.1033    0.0000 C   0  0
   12.8996    9.6832    0.0000 C   0  0
   12.1662   10.1033    0.0000 C   0  0
   11.4329   10.1033    0.0000 C   0  0
   10.6996    9.6832    0.0000 C   0  0
    9.9663   10.1033    0.0000 C   0  0
    9.2329   10.1033    0.0000 C   0  0
    8.4996    9.6832    0.0000 C   0  0
    7.7663   10.1033    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011026

> <Synonyms>
LMGL03011026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011026

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23728

> <Molecular_Formula>
C59H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.68939

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6055    7.3782    0.0000 C   0  0
   19.8868    6.9645    0.0000 C   0  0  1  0  0  0
   19.1684    7.3782    0.0000 C   0  0
   18.4496    6.9645    0.0000 O   0  0
   17.7312    7.3782    0.0000 C   0  0
   17.7312    8.2087    0.0000 O   0  0
   19.4715    6.2459    0.0000 O   0  0
   18.7530    5.8307    0.0000 C   0  0
   18.7530    5.0000    0.0000 O   0  0
   18.0346    6.2459    0.0000 C   0  0
   17.0127    6.9645    0.0000 C   0  0
   20.6055    8.2080    0.0000 O   0  0
   21.1922    8.7947    0.0000 C   0  0
   21.1922    9.6245    0.0000 C   0  0
   21.9108    8.3798    0.0000 O   0  0
   17.3105    5.8307    0.0000 C   0  0
   16.5864    6.2459    0.0000 C   0  0
   15.8622    5.8307    0.0000 C   0  0
   15.1381    5.8307    0.0000 C   0  0
   14.4139    6.2459    0.0000 C   0  0
   13.6898    5.8307    0.0000 C   0  0
   12.9656    5.8307    0.0000 C   0  0
   12.2415    6.2459    0.0000 C   0  0
   11.5173    5.8307    0.0000 C   0  0
   10.7932    5.8307    0.0000 C   0  0
   10.0690    6.2459    0.0000 C   0  0
    9.3449    5.8307    0.0000 C   0  0
    8.6207    5.8307    0.0000 C   0  0
    7.8966    6.2459    0.0000 C   0  0
    7.1724    5.8307    0.0000 C   0  0
    6.4483    5.8307    0.0000 C   0  0
    5.7241    6.2459    0.0000 C   0  0
    5.0000    5.8307    0.0000 C   0  0
   16.2887    7.3782    0.0000 C   0  0
   15.5645    6.9645    0.0000 C   0  0
   14.8404    7.3782    0.0000 C   0  0
   14.1162    6.9645    0.0000 C   0  0
   13.3921    7.3782    0.0000 C   0  0
   12.6679    6.9645    0.0000 C   0  0
   11.9438    7.3782    0.0000 C   0  0
   11.2196    6.9645    0.0000 C   0  0
   10.4955    7.3782    0.0000 C   0  0
    9.7713    6.9645    0.0000 C   0  0
    9.0472    7.3782    0.0000 C   0  0
    8.3230    6.9645    0.0000 C   0  0
    7.5989    7.3782    0.0000 C   0  0
    6.8747    6.9645    0.0000 C   0  0
   20.4686   10.0394    0.0000 C   0  0
   19.7445    9.6246    0.0000 C   0  0
   19.0203   10.0394    0.0000 C   0  0
   18.2962    9.6246    0.0000 C   0  0
   17.5720   10.0394    0.0000 C   0  0
   16.8479    9.6246    0.0000 C   0  0
   16.1237   10.0394    0.0000 C   0  0
   15.3996    9.6246    0.0000 C   0  0
   14.6754   10.0394    0.0000 C   0  0
   13.9513    9.6246    0.0000 C   0  0
   13.2271   10.0394    0.0000 C   0  0
   12.5030    9.6246    0.0000 C   0  0
   11.7788   10.0394    0.0000 C   0  0
   11.0547    9.6246    0.0000 C   0  0
   10.3305   10.0394    0.0000 C   0  0
    9.6064    9.6246    0.0000 C   0  0
    8.8822   10.0394    0.0000 C   0  0
    8.1581    9.6246    0.0000 C   0  0
    7.4339   10.0394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011027

> <Synonyms>
LMGL03011027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23729

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6053    7.3782    0.0000 C   0  0
   19.8866    6.9644    0.0000 C   0  0  1  0  0  0
   19.1682    7.3782    0.0000 C   0  0
   18.4495    6.9644    0.0000 O   0  0
   17.7311    7.3782    0.0000 C   0  0
   17.7311    8.2086    0.0000 O   0  0
   19.4713    6.2459    0.0000 O   0  0
   18.7528    5.8306    0.0000 C   0  0
   18.7528    5.0000    0.0000 O   0  0
   18.0344    6.2459    0.0000 C   0  0
   17.0126    6.9644    0.0000 C   0  0
   20.6053    8.2079    0.0000 O   0  0
   21.1919    8.7947    0.0000 C   0  0
   21.1919    9.6244    0.0000 C   0  0
   21.9105    8.3797    0.0000 O   0  0
   17.3104    5.8306    0.0000 C   0  0
   16.5862    6.2459    0.0000 C   0  0
   15.8621    5.8306    0.0000 C   0  0
   15.1379    5.8306    0.0000 C   0  0
   14.4138    6.2459    0.0000 C   0  0
   13.6897    5.8306    0.0000 C   0  0
   12.9655    5.8306    0.0000 C   0  0
   12.2414    6.2459    0.0000 C   0  0
   11.5172    5.8306    0.0000 C   0  0
   10.7931    5.8306    0.0000 C   0  0
   10.0690    6.2459    0.0000 C   0  0
    9.3448    5.8306    0.0000 C   0  0
    8.6207    5.8306    0.0000 C   0  0
    7.8966    6.2459    0.0000 C   0  0
    7.1724    5.8306    0.0000 C   0  0
    6.4483    6.2459    0.0000 C   0  0
    5.7241    5.8306    0.0000 C   0  0
    5.0000    6.2459    0.0000 C   0  0
   16.2885    7.3782    0.0000 C   0  0
   15.5644    6.9644    0.0000 C   0  0
   14.8402    7.3782    0.0000 C   0  0
   14.1161    6.9644    0.0000 C   0  0
   13.3920    7.3782    0.0000 C   0  0
   12.6678    6.9644    0.0000 C   0  0
   11.9437    7.3782    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4954    6.9644    0.0000 C   0  0
    9.7713    7.3782    0.0000 C   0  0
    9.0471    6.9644    0.0000 C   0  0
    8.3230    7.3782    0.0000 C   0  0
    7.5989    6.9644    0.0000 C   0  0
    6.8747    7.3782    0.0000 C   0  0
   20.4684   10.0393    0.0000 C   0  0
   19.7443    9.6245    0.0000 C   0  0
   19.0201   10.0393    0.0000 C   0  0
   18.2960    9.6245    0.0000 C   0  0
   17.5718   10.0393    0.0000 C   0  0
   16.8477    9.6245    0.0000 C   0  0
   16.1236   10.0393    0.0000 C   0  0
   15.3994    9.6245    0.0000 C   0  0
   14.6753   10.0393    0.0000 C   0  0
   13.9512    9.6245    0.0000 C   0  0
   13.2270   10.0393    0.0000 C   0  0
   12.5029    9.6245    0.0000 C   0  0
   11.7787   10.0393    0.0000 C   0  0
   11.0546    9.6245    0.0000 C   0  0
   10.3305   10.0393    0.0000 C   0  0
    9.6063    9.6245    0.0000 C   0  0
    8.8822   10.0393    0.0000 C   0  0
    8.1580    9.6245    0.0000 C   0  0
    7.4339   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011028

> <Synonyms>
LMGL03011028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23730

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5408    7.3684    0.0000 C   0  0
   19.8250    6.9563    0.0000 C   0  0  1  0  0  0
   19.1096    7.3684    0.0000 C   0  0
   18.3939    6.9563    0.0000 O   0  0
   17.6784    7.3684    0.0000 C   0  0
   17.6784    8.1954    0.0000 O   0  0
   19.4115    6.2408    0.0000 O   0  0
   18.6959    5.8272    0.0000 C   0  0
   18.6959    5.0000    0.0000 O   0  0
   17.9805    6.2408    0.0000 C   0  0
   16.9629    6.9563    0.0000 C   0  0
   20.5408    8.1947    0.0000 O   0  0
   21.1250    8.7790    0.0000 C   0  0
   21.1250    9.6053    0.0000 C   0  0
   21.8406    8.3657    0.0000 O   0  0
   17.2595    5.8272    0.0000 C   0  0
   16.5383    6.2408    0.0000 C   0  0
   15.8172    5.8272    0.0000 C   0  0
   15.0960    6.2408    0.0000 C   0  0
   14.3749    5.8272    0.0000 C   0  0
   13.6537    6.2408    0.0000 C   0  0
   12.9326    6.2408    0.0000 C   0  0
   12.2114    5.8272    0.0000 C   0  0
   11.4903    6.2408    0.0000 C   0  0
   10.7692    6.2408    0.0000 C   0  0
   10.0480    5.8272    0.0000 C   0  0
    9.3269    6.2408    0.0000 C   0  0
    8.6057    6.2408    0.0000 C   0  0
    7.8846    5.8272    0.0000 C   0  0
    7.1634    6.2408    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2408    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.2418    7.3684    0.0000 C   0  0
   15.5207    6.9563    0.0000 C   0  0
   14.7995    7.3684    0.0000 C   0  0
   14.0784    6.9563    0.0000 C   0  0
   13.3573    7.3684    0.0000 C   0  0
   12.6361    6.9563    0.0000 C   0  0
   11.9150    7.3684    0.0000 C   0  0
   11.1938    6.9563    0.0000 C   0  0
   10.4727    7.3684    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0304    7.3684    0.0000 C   0  0
    8.3093    6.9563    0.0000 C   0  0
    7.5881    7.3684    0.0000 C   0  0
    6.8670    6.9563    0.0000 C   0  0
    6.1458    7.3684    0.0000 C   0  0
   20.4044   10.0185    0.0000 C   0  0
   19.6833    9.6054    0.0000 C   0  0
   18.9622   10.0185    0.0000 C   0  0
   18.2410    9.6054    0.0000 C   0  0
   17.5199   10.0185    0.0000 C   0  0
   16.7987    9.6054    0.0000 C   0  0
   16.0776   10.0185    0.0000 C   0  0
   15.3564    9.6054    0.0000 C   0  0
   14.6353   10.0185    0.0000 C   0  0
   13.9141    9.6054    0.0000 C   0  0
   13.1930   10.0185    0.0000 C   0  0
   12.4719    9.6054    0.0000 C   0  0
   11.7507   10.0185    0.0000 C   0  0
   11.0296    9.6054    0.0000 C   0  0
   10.3084   10.0185    0.0000 C   0  0
    9.5873    9.6054    0.0000 C   0  0
    8.8661   10.0185    0.0000 C   0  0
    8.1450    9.6054    0.0000 C   0  0
    7.4238   10.0185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011029

> <Synonyms>
LMGL03011029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23731

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5405    7.3683    0.0000 C   0  0
   19.8248    6.9563    0.0000 C   0  0  1  0  0  0
   19.1094    7.3683    0.0000 C   0  0
   18.3937    6.9563    0.0000 O   0  0
   17.6782    7.3683    0.0000 C   0  0
   17.6782    8.1953    0.0000 O   0  0
   19.4113    6.2408    0.0000 O   0  0
   18.6957    5.8272    0.0000 C   0  0
   18.6957    5.0000    0.0000 O   0  0
   17.9803    6.2408    0.0000 C   0  0
   16.9627    6.9563    0.0000 C   0  0
   20.5405    8.1946    0.0000 O   0  0
   21.1248    8.7789    0.0000 C   0  0
   21.1248    9.6052    0.0000 C   0  0
   21.8404    8.3657    0.0000 O   0  0
   17.2593    5.8272    0.0000 C   0  0
   16.5382    6.2408    0.0000 C   0  0
   15.8170    5.8272    0.0000 C   0  0
   15.0959    6.2408    0.0000 C   0  0
   14.3747    5.8272    0.0000 C   0  0
   13.6536    6.2408    0.0000 C   0  0
   12.9325    5.8272    0.0000 C   0  0
   12.2113    6.2408    0.0000 C   0  0
   11.4902    5.8272    0.0000 C   0  0
   10.7691    5.8272    0.0000 C   0  0
   10.0479    6.2408    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6057    5.8272    0.0000 C   0  0
    7.8845    6.2408    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4423    6.2408    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2408    0.0000 C   0  0
   16.2417    7.3683    0.0000 C   0  0
   15.5206    6.9563    0.0000 C   0  0
   14.7994    7.3683    0.0000 C   0  0
   14.0783    6.9563    0.0000 C   0  0
   13.3571    7.3683    0.0000 C   0  0
   12.6360    6.9563    0.0000 C   0  0
   11.9149    7.3683    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4726    6.9563    0.0000 C   0  0
    9.7515    7.3683    0.0000 C   0  0
    9.0303    6.9563    0.0000 C   0  0
    8.3092    7.3683    0.0000 C   0  0
    7.5881    6.9563    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
    6.1458    6.9563    0.0000 C   0  0
   20.4042   10.0184    0.0000 C   0  0
   19.6831    9.6053    0.0000 C   0  0
   18.9620   10.0184    0.0000 C   0  0
   18.2408    9.6053    0.0000 C   0  0
   17.5197   10.0184    0.0000 C   0  0
   16.7986    9.6053    0.0000 C   0  0
   16.0774   10.0184    0.0000 C   0  0
   15.3563    9.6053    0.0000 C   0  0
   14.6352   10.0184    0.0000 C   0  0
   13.9140    9.6053    0.0000 C   0  0
   13.1929   10.0184    0.0000 C   0  0
   12.4718    9.6053    0.0000 C   0  0
   11.7506   10.0184    0.0000 C   0  0
   11.0295    9.6053    0.0000 C   0  0
   10.3084   10.0184    0.0000 C   0  0
    9.5872    9.6053    0.0000 C   0  0
    8.8661   10.0184    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
    7.4238   10.0184    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011030

> <Synonyms>
LMGL03011030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011030

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23732

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5403    7.3683    0.0000 C   0  0
   19.8246    6.9563    0.0000 C   0  0  1  0  0  0
   19.1092    7.3683    0.0000 C   0  0
   18.3935    6.9563    0.0000 O   0  0
   17.6781    7.3683    0.0000 C   0  0
   17.6781    8.1953    0.0000 O   0  0
   19.4111    6.2407    0.0000 O   0  0
   18.6956    5.8272    0.0000 C   0  0
   18.6956    5.0000    0.0000 O   0  0
   17.9801    6.2407    0.0000 C   0  0
   16.9626    6.9563    0.0000 C   0  0
   20.5403    8.1946    0.0000 O   0  0
   21.1245    8.7789    0.0000 C   0  0
   21.1245    9.6052    0.0000 C   0  0
   21.8402    8.3656    0.0000 O   0  0
   17.2591    5.8272    0.0000 C   0  0
   16.5380    6.2407    0.0000 C   0  0
   15.8169    5.8272    0.0000 C   0  0
   15.0957    6.2407    0.0000 C   0  0
   14.3746    5.8272    0.0000 C   0  0
   13.6535    6.2407    0.0000 C   0  0
   12.9324    5.8272    0.0000 C   0  0
   12.2112    6.2407    0.0000 C   0  0
   11.4901    5.8272    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2407    0.0000 C   0  0
    9.3267    5.8272    0.0000 C   0  0
    8.6056    6.2407    0.0000 C   0  0
    7.8845    5.8272    0.0000 C   0  0
    7.1634    6.2407    0.0000 C   0  0
    6.4422    5.8272    0.0000 C   0  0
    5.7211    6.2407    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.2415    7.3683    0.0000 C   0  0
   15.5204    6.9563    0.0000 C   0  0
   14.7993    7.3683    0.0000 C   0  0
   14.0782    6.9563    0.0000 C   0  0
   13.3570    7.3683    0.0000 C   0  0
   12.6359    6.9563    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4725    6.9563    0.0000 C   0  0
    9.7514    7.3683    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5880    7.3683    0.0000 C   0  0
    6.8669    6.9563    0.0000 C   0  0
    6.1458    7.3683    0.0000 C   0  0
   20.4040   10.0183    0.0000 C   0  0
   19.6829    9.6053    0.0000 C   0  0
   18.9618   10.0183    0.0000 C   0  0
   18.2407    9.6053    0.0000 C   0  0
   17.5195   10.0183    0.0000 C   0  0
   16.7984    9.6053    0.0000 C   0  0
   16.0773   10.0183    0.0000 C   0  0
   15.3562    9.6053    0.0000 C   0  0
   14.6350   10.0183    0.0000 C   0  0
   13.9139    9.6053    0.0000 C   0  0
   13.1928   10.0183    0.0000 C   0  0
   12.4717    9.6053    0.0000 C   0  0
   11.7505   10.0183    0.0000 C   0  0
   11.0294    9.6053    0.0000 C   0  0
   10.3083   10.0183    0.0000 C   0  0
    9.5872    9.6053    0.0000 C   0  0
    8.8660   10.0183    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
    7.4238   10.0183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011031

> <Synonyms>
LMGL03011031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23733

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4482    7.3543    0.0000 C   0  0
   19.7367    6.9447    0.0000 C   0  0  1  0  0  0
   19.0256    7.3543    0.0000 C   0  0
   18.3141    6.9447    0.0000 O   0  0
   17.6029    7.3543    0.0000 C   0  0
   17.6029    8.1763    0.0000 O   0  0
   19.3256    6.2334    0.0000 O   0  0
   18.6144    5.8223    0.0000 C   0  0
   18.6144    5.0000    0.0000 O   0  0
   17.9032    6.2334    0.0000 C   0  0
   16.8916    6.9447    0.0000 C   0  0
   20.4482    8.1756    0.0000 O   0  0
   21.0290    8.7565    0.0000 C   0  0
   21.0290    9.5779    0.0000 C   0  0
   21.7403    8.3457    0.0000 O   0  0
   17.1864    5.8223    0.0000 C   0  0
   16.4696    6.2334    0.0000 C   0  0
   15.7527    5.8223    0.0000 C   0  0
   15.0359    6.2334    0.0000 C   0  0
   14.3190    5.8223    0.0000 C   0  0
   13.6022    6.2334    0.0000 C   0  0
   12.8853    5.8223    0.0000 C   0  0
   12.1685    6.2334    0.0000 C   0  0
   11.4516    5.8223    0.0000 C   0  0
   10.7348    6.2334    0.0000 C   0  0
   10.0180    5.8223    0.0000 C   0  0
    9.3011    6.2334    0.0000 C   0  0
    8.5842    5.8223    0.0000 C   0  0
    7.8674    6.2334    0.0000 C   0  0
    7.1505    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7168    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1749    7.3543    0.0000 C   0  0
   15.4580    6.9447    0.0000 C   0  0
   14.7412    7.3543    0.0000 C   0  0
   14.0243    6.9447    0.0000 C   0  0
   13.3075    7.3543    0.0000 C   0  0
   12.5906    6.9447    0.0000 C   0  0
   11.8738    7.3543    0.0000 C   0  0
   11.1569    6.9447    0.0000 C   0  0
   10.4401    7.3543    0.0000 C   0  0
    9.7232    6.9447    0.0000 C   0  0
    9.0064    7.3543    0.0000 C   0  0
    8.2895    6.9447    0.0000 C   0  0
    7.5727    7.3543    0.0000 C   0  0
    6.8558    6.9447    0.0000 C   0  0
    6.1390    7.3543    0.0000 C   0  0
    5.4221    6.9447    0.0000 C   0  0
   20.3127    9.9886    0.0000 C   0  0
   19.5959    9.5780    0.0000 C   0  0
   18.8790    9.9886    0.0000 C   0  0
   18.1622    9.5780    0.0000 C   0  0
   17.4453    9.9886    0.0000 C   0  0
   16.7285    9.5780    0.0000 C   0  0
   16.0116    9.9886    0.0000 C   0  0
   15.2948    9.5780    0.0000 C   0  0
   14.5779    9.9886    0.0000 C   0  0
   13.8611    9.5780    0.0000 C   0  0
   13.1442    9.9886    0.0000 C   0  0
   12.4274    9.5780    0.0000 C   0  0
   11.7105    9.9886    0.0000 C   0  0
   10.9937    9.5780    0.0000 C   0  0
   10.2768    9.9886    0.0000 C   0  0
    9.5600    9.5780    0.0000 C   0  0
    8.8431    9.9886    0.0000 C   0  0
    8.1263    9.5780    0.0000 C   0  0
    7.4094    9.9886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011032

> <Synonyms>
LMGL03011032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23734

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0561    7.3590    0.0000 C   0  0
   19.3432    6.9485    0.0000 C   0  0  1  0  0  0
   18.6306    7.3590    0.0000 C   0  0
   17.9177    6.9485    0.0000 O   0  0
   17.2051    7.3590    0.0000 C   0  0
   17.2051    8.1827    0.0000 O   0  0
   18.9313    6.2358    0.0000 O   0  0
   18.2186    5.8239    0.0000 C   0  0
   18.2186    5.0000    0.0000 O   0  0
   17.5060    6.2358    0.0000 C   0  0
   16.4924    6.9485    0.0000 C   0  0
   20.0561    8.1820    0.0000 O   0  0
   20.6380    8.7640    0.0000 C   0  0
   20.6380    9.5870    0.0000 C   0  0
   21.3508    8.3524    0.0000 O   0  0
   16.7878    5.8239    0.0000 C   0  0
   16.0695    6.2358    0.0000 C   0  0
   15.3512    5.8239    0.0000 C   0  0
   14.6329    6.2358    0.0000 C   0  0
   13.9147    5.8239    0.0000 C   0  0
   13.1964    6.2358    0.0000 C   0  0
   12.4781    5.8239    0.0000 C   0  0
   11.7598    6.2358    0.0000 C   0  0
   11.0415    5.8239    0.0000 C   0  0
   10.3233    6.2358    0.0000 C   0  0
    9.6050    5.8239    0.0000 C   0  0
    8.8867    6.2358    0.0000 C   0  0
    8.1684    5.8239    0.0000 C   0  0
    7.4501    6.2358    0.0000 C   0  0
    6.7319    5.8239    0.0000 C   0  0
    6.0136    6.2358    0.0000 C   0  0
    5.2953    5.8239    0.0000 C   0  0
   15.7742    7.3590    0.0000 C   0  0
   15.0559    6.9485    0.0000 C   0  0
   14.3377    7.3590    0.0000 C   0  0
   13.6194    6.9485    0.0000 C   0  0
   12.9011    7.3590    0.0000 C   0  0
   12.1828    6.9485    0.0000 C   0  0
   11.4645    7.3590    0.0000 C   0  0
   10.7462    7.3590    0.0000 C   0  0
   10.0280    6.9485    0.0000 C   0  0
    9.3097    7.3590    0.0000 C   0  0
    8.5914    6.9485    0.0000 C   0  0
    7.8731    7.3590    0.0000 C   0  0
    7.1548    6.9485    0.0000 C   0  0
    6.4366    7.3590    0.0000 C   0  0
    5.7183    6.9485    0.0000 C   0  0
    5.0000    7.3590    0.0000 C   0  0
   19.9203    9.9985    0.0000 C   0  0
   19.2020    9.5871    0.0000 C   0  0
   18.4837    9.9985    0.0000 C   0  0
   17.7654    9.5871    0.0000 C   0  0
   17.0472    9.9985    0.0000 C   0  0
   16.3289    9.5871    0.0000 C   0  0
   15.6106    9.9985    0.0000 C   0  0
   14.8923    9.5871    0.0000 C   0  0
   14.1740    9.9985    0.0000 C   0  0
   13.4558    9.5871    0.0000 C   0  0
   12.7375    9.9985    0.0000 C   0  0
   12.0192    9.5871    0.0000 C   0  0
   11.3009    9.9985    0.0000 C   0  0
   10.5826    9.5871    0.0000 C   0  0
    9.8644    9.9985    0.0000 C   0  0
    9.1461    9.5871    0.0000 C   0  0
    8.4278    9.9985    0.0000 C   0  0
    7.7095    9.5871    0.0000 C   0  0
    6.9912    9.9985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011033

> <Synonyms>
LMGL03011033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23735

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1791    7.3782    0.0000 C   0  0
   19.4603    6.9645    0.0000 C   0  0  1  0  0  0
   18.7419    7.3782    0.0000 C   0  0
   18.0232    6.9645    0.0000 O   0  0
   17.3048    7.3782    0.0000 C   0  0
   17.3048    8.2087    0.0000 O   0  0
   19.0451    6.2459    0.0000 O   0  0
   18.3265    5.8307    0.0000 C   0  0
   18.3265    5.0000    0.0000 O   0  0
   17.6081    6.2459    0.0000 C   0  0
   16.5863    6.9645    0.0000 C   0  0
   20.1791    8.2080    0.0000 O   0  0
   20.7657    8.7947    0.0000 C   0  0
   20.7657    9.6245    0.0000 C   0  0
   21.4843    8.3798    0.0000 O   0  0
   16.8841    5.8307    0.0000 C   0  0
   16.1599    6.2459    0.0000 C   0  0
   15.4358    5.8307    0.0000 C   0  0
   14.7116    6.2459    0.0000 C   0  0
   13.9875    5.8307    0.0000 C   0  0
   13.2633    6.2459    0.0000 C   0  0
   12.5392    5.8307    0.0000 C   0  0
   11.8150    5.8307    0.0000 C   0  0
   11.0909    6.2459    0.0000 C   0  0
   10.3667    5.8307    0.0000 C   0  0
    9.6426    5.8307    0.0000 C   0  0
    8.9184    6.2459    0.0000 C   0  0
    8.1943    5.8307    0.0000 C   0  0
    7.4702    5.8307    0.0000 C   0  0
    6.7460    6.2459    0.0000 C   0  0
    6.0219    5.8307    0.0000 C   0  0
   15.8622    7.3782    0.0000 C   0  0
   15.1381    6.9645    0.0000 C   0  0
   14.4139    7.3782    0.0000 C   0  0
   13.6898    6.9645    0.0000 C   0  0
   12.9656    7.3782    0.0000 C   0  0
   12.2415    6.9645    0.0000 C   0  0
   11.5173    7.3782    0.0000 C   0  0
   10.7932    7.3782    0.0000 C   0  0
   10.0690    6.9645    0.0000 C   0  0
    9.3449    7.3782    0.0000 C   0  0
    8.6207    7.3782    0.0000 C   0  0
    7.8966    6.9645    0.0000 C   0  0
    7.1724    7.3782    0.0000 C   0  0
    6.4483    6.9645    0.0000 C   0  0
    5.7241    7.3782    0.0000 C   0  0
    5.0000    6.9645    0.0000 C   0  0
   20.0422   10.0394    0.0000 C   0  0
   19.3180    9.6246    0.0000 C   0  0
   18.5939   10.0394    0.0000 C   0  0
   17.8697    9.6246    0.0000 C   0  0
   17.1456   10.0394    0.0000 C   0  0
   16.4214    9.6246    0.0000 C   0  0
   15.6973   10.0394    0.0000 C   0  0
   14.9731    9.6246    0.0000 C   0  0
   14.2490   10.0394    0.0000 C   0  0
   13.5248    9.6246    0.0000 C   0  0
   12.8007   10.0394    0.0000 C   0  0
   12.0765    9.6246    0.0000 C   0  0
   11.3524   10.0394    0.0000 C   0  0
   10.6282    9.6246    0.0000 C   0  0
    9.9041   10.0394    0.0000 C   0  0
    9.1799    9.6246    0.0000 C   0  0
    8.4558   10.0394    0.0000 C   0  0
    7.7316    9.6246    0.0000 C   0  0
    7.0075   10.0394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011034

> <Synonyms>
LMGL03011034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23736

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5717    7.3731    0.0000 C   0  0
   19.8545    6.9602    0.0000 C   0  0  1  0  0  0
   19.1376    7.3731    0.0000 C   0  0
   18.4205    6.9602    0.0000 O   0  0
   17.7036    7.3731    0.0000 C   0  0
   17.7036    8.2017    0.0000 O   0  0
   19.4401    6.2432    0.0000 O   0  0
   18.7232    5.8289    0.0000 C   0  0
   18.7232    5.0000    0.0000 O   0  0
   18.0063    6.2432    0.0000 C   0  0
   16.9867    6.9602    0.0000 C   0  0
   20.5717    8.2010    0.0000 O   0  0
   21.1570    8.7865    0.0000 C   0  0
   21.1570    9.6145    0.0000 C   0  0
   21.8741    8.3724    0.0000 O   0  0
   17.2838    5.8289    0.0000 C   0  0
   16.5612    6.2432    0.0000 C   0  0
   15.8387    5.8289    0.0000 C   0  0
   15.1161    5.8289    0.0000 C   0  0
   14.3935    6.2432    0.0000 C   0  0
   13.6709    5.8289    0.0000 C   0  0
   12.9484    5.8289    0.0000 C   0  0
   12.2258    6.2432    0.0000 C   0  0
   11.5032    5.8289    0.0000 C   0  0
   10.7806    5.8289    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3355    5.8289    0.0000 C   0  0
    8.6129    5.8289    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8289    0.0000 C   0  0
    6.4452    6.2432    0.0000 C   0  0
    5.7226    5.8289    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2642    7.3731    0.0000 C   0  0
   15.5416    6.9602    0.0000 C   0  0
   14.8190    7.3731    0.0000 C   0  0
   14.0965    6.9602    0.0000 C   0  0
   13.3739    7.3731    0.0000 C   0  0
   12.6513    6.9602    0.0000 C   0  0
   11.9287    7.3731    0.0000 C   0  0
   11.2061    6.9602    0.0000 C   0  0
   10.4836    7.3731    0.0000 C   0  0
    9.7610    6.9602    0.0000 C   0  0
    9.0384    7.3731    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5933    7.3731    0.0000 C   0  0
    6.8707    6.9602    0.0000 C   0  0
   20.4351   10.0284    0.0000 C   0  0
   19.7125    9.6146    0.0000 C   0  0
   18.9899   10.0284    0.0000 C   0  0
   18.2673    9.6146    0.0000 C   0  0
   17.5448   10.0284    0.0000 C   0  0
   16.8222    9.6146    0.0000 C   0  0
   16.0996   10.0284    0.0000 C   0  0
   15.3770    9.6146    0.0000 C   0  0
   14.6544   10.0284    0.0000 C   0  0
   13.9319    9.6146    0.0000 C   0  0
   13.2093   10.0284    0.0000 C   0  0
   12.4867    9.6146    0.0000 C   0  0
   11.7641   10.0284    0.0000 C   0  0
   11.0416    9.6146    0.0000 C   0  0
   10.3190   10.0284    0.0000 C   0  0
    9.5964    9.6146    0.0000 C   0  0
    8.8738   10.0284    0.0000 C   0  0
    8.1512    9.6146    0.0000 C   0  0
    7.4287   10.0284    0.0000 C   0  0
    6.7061    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011035

> <Synonyms>
LMGL03011035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23737

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5714    7.3730    0.0000 C   0  0
   19.8543    6.9602    0.0000 C   0  0  1  0  0  0
   19.1374    7.3730    0.0000 C   0  0
   18.4203    6.9602    0.0000 O   0  0
   17.7034    7.3730    0.0000 C   0  0
   17.7034    8.2017    0.0000 O   0  0
   19.4399    6.2432    0.0000 O   0  0
   18.7230    5.8288    0.0000 C   0  0
   18.7230    5.0000    0.0000 O   0  0
   18.0061    6.2432    0.0000 C   0  0
   16.9865    6.9602    0.0000 C   0  0
   20.5714    8.2010    0.0000 O   0  0
   21.1568    8.7865    0.0000 C   0  0
   21.1568    9.6144    0.0000 C   0  0
   21.8739    8.3724    0.0000 O   0  0
   17.2837    5.8288    0.0000 C   0  0
   16.5611    6.2432    0.0000 C   0  0
   15.8385    5.8288    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3934    5.8288    0.0000 C   0  0
   13.6708    6.2432    0.0000 C   0  0
   12.9482    6.2432    0.0000 C   0  0
   12.2257    5.8288    0.0000 C   0  0
   11.5031    6.2432    0.0000 C   0  0
   10.7805    6.2432    0.0000 C   0  0
   10.0580    5.8288    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6128    6.2432    0.0000 C   0  0
    7.8903    5.8288    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8288    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8288    0.0000 C   0  0
   16.2640    7.3730    0.0000 C   0  0
   15.5415    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0963    6.9602    0.0000 C   0  0
   13.3738    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2061    7.3730    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0384    6.9602    0.0000 C   0  0
    8.3158    7.3730    0.0000 C   0  0
    7.5932    6.9602    0.0000 C   0  0
    6.8706    7.3730    0.0000 C   0  0
   20.4349   10.0284    0.0000 C   0  0
   19.7123    9.6145    0.0000 C   0  0
   18.9897   10.0284    0.0000 C   0  0
   18.2672    9.6145    0.0000 C   0  0
   17.5446   10.0284    0.0000 C   0  0
   16.8220    9.6145    0.0000 C   0  0
   16.0994   10.0284    0.0000 C   0  0
   15.3769    9.6145    0.0000 C   0  0
   14.6543   10.0284    0.0000 C   0  0
   13.9317    9.6145    0.0000 C   0  0
   13.2092   10.0284    0.0000 C   0  0
   12.4866    9.6145    0.0000 C   0  0
   11.7640   10.0284    0.0000 C   0  0
   11.0415    9.6145    0.0000 C   0  0
   10.3189   10.0284    0.0000 C   0  0
    9.5963    9.6145    0.0000 C   0  0
    8.8738   10.0284    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4286   10.0284    0.0000 C   0  0
    6.7061    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011036

> <Synonyms>
LMGL03011036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23738

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5086    7.3635    0.0000 C   0  0
   19.7944    6.9523    0.0000 C   0  0  1  0  0  0
   19.0804    7.3635    0.0000 C   0  0
   18.3662    6.9523    0.0000 O   0  0
   17.6522    7.3635    0.0000 C   0  0
   17.6522    8.1888    0.0000 O   0  0
   19.3817    6.2382    0.0000 O   0  0
   18.6676    5.8255    0.0000 C   0  0
   18.6676    5.0000    0.0000 O   0  0
   17.9537    6.2382    0.0000 C   0  0
   16.9381    6.9523    0.0000 C   0  0
   20.5086    8.1881    0.0000 O   0  0
   21.0916    8.7712    0.0000 C   0  0
   21.0916    9.5958    0.0000 C   0  0
   21.8058    8.3588    0.0000 O   0  0
   17.2341    5.8255    0.0000 C   0  0
   16.5145    6.2382    0.0000 C   0  0
   15.7948    5.8255    0.0000 C   0  0
   15.0751    6.2382    0.0000 C   0  0
   14.3555    5.8255    0.0000 C   0  0
   13.6358    6.2382    0.0000 C   0  0
   12.9162    5.8255    0.0000 C   0  0
   12.1965    6.2382    0.0000 C   0  0
   11.4769    5.8255    0.0000 C   0  0
   10.7572    5.8255    0.0000 C   0  0
   10.0376    6.2382    0.0000 C   0  0
    9.3179    5.8255    0.0000 C   0  0
    8.5983    5.8255    0.0000 C   0  0
    7.8786    6.2382    0.0000 C   0  0
    7.1590    5.8255    0.0000 C   0  0
    6.4393    6.2382    0.0000 C   0  0
    5.7197    5.8255    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
   16.2186    7.3635    0.0000 C   0  0
   15.4989    6.9523    0.0000 C   0  0
   14.7793    7.3635    0.0000 C   0  0
   14.0596    6.9523    0.0000 C   0  0
   13.3400    7.3635    0.0000 C   0  0
   12.6203    6.9523    0.0000 C   0  0
   11.9007    7.3635    0.0000 C   0  0
   11.1810    6.9523    0.0000 C   0  0
   10.4614    7.3635    0.0000 C   0  0
    9.7417    6.9523    0.0000 C   0  0
    9.0221    7.3635    0.0000 C   0  0
    8.3024    6.9523    0.0000 C   0  0
    7.5828    7.3635    0.0000 C   0  0
    6.8631    6.9523    0.0000 C   0  0
    6.1434    7.3635    0.0000 C   0  0
   20.3726   10.0081    0.0000 C   0  0
   19.6529    9.5959    0.0000 C   0  0
   18.9333   10.0081    0.0000 C   0  0
   18.2136    9.5959    0.0000 C   0  0
   17.4940   10.0081    0.0000 C   0  0
   16.7743    9.5959    0.0000 C   0  0
   16.0547   10.0081    0.0000 C   0  0
   15.3350    9.5959    0.0000 C   0  0
   14.6154   10.0081    0.0000 C   0  0
   13.8957    9.5959    0.0000 C   0  0
   13.1761   10.0081    0.0000 C   0  0
   12.4564    9.5959    0.0000 C   0  0
   11.7368   10.0081    0.0000 C   0  0
   11.0171    9.5959    0.0000 C   0  0
   10.2974   10.0081    0.0000 C   0  0
    9.5778    9.5959    0.0000 C   0  0
    8.8581   10.0081    0.0000 C   0  0
    8.1385    9.5959    0.0000 C   0  0
    7.4188   10.0081    0.0000 C   0  0
    6.6992    9.5959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011037

> <Synonyms>
LMGL03011037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23739

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5084    7.3634    0.0000 C   0  0
   19.7942    6.9522    0.0000 C   0  0  1  0  0  0
   19.0802    7.3634    0.0000 C   0  0
   18.3660    6.9522    0.0000 O   0  0
   17.6520    7.3634    0.0000 C   0  0
   17.6520    8.1887    0.0000 O   0  0
   19.3815    6.2382    0.0000 O   0  0
   18.6674    5.8255    0.0000 C   0  0
   18.6674    5.0000    0.0000 O   0  0
   17.9535    6.2382    0.0000 C   0  0
   16.9380    6.9522    0.0000 C   0  0
   20.5084    8.1880    0.0000 O   0  0
   21.0914    8.7711    0.0000 C   0  0
   21.0914    9.5957    0.0000 C   0  0
   21.8056    8.3587    0.0000 O   0  0
   17.2339    5.8255    0.0000 C   0  0
   16.5143    6.2382    0.0000 C   0  0
   15.7947    5.8255    0.0000 C   0  0
   15.0750    6.2382    0.0000 C   0  0
   14.3554    5.8255    0.0000 C   0  0
   13.6357    6.2382    0.0000 C   0  0
   12.9161    5.8255    0.0000 C   0  0
   12.1964    6.2382    0.0000 C   0  0
   11.4768    5.8255    0.0000 C   0  0
   10.7571    5.8255    0.0000 C   0  0
   10.0375    6.2382    0.0000 C   0  0
    9.3179    5.8255    0.0000 C   0  0
    8.5982    6.2382    0.0000 C   0  0
    7.8786    5.8255    0.0000 C   0  0
    7.1589    6.2382    0.0000 C   0  0
    6.4393    5.8255    0.0000 C   0  0
    5.7196    6.2382    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.2184    7.3634    0.0000 C   0  0
   15.4988    6.9522    0.0000 C   0  0
   14.7792    7.3634    0.0000 C   0  0
   14.0595    6.9522    0.0000 C   0  0
   13.3399    7.3634    0.0000 C   0  0
   12.6202    6.9522    0.0000 C   0  0
   11.9006    7.3634    0.0000 C   0  0
   11.1809    7.3634    0.0000 C   0  0
   10.4613    6.9522    0.0000 C   0  0
    9.7417    7.3634    0.0000 C   0  0
    9.0220    6.9522    0.0000 C   0  0
    8.3024    7.3634    0.0000 C   0  0
    7.5827    6.9522    0.0000 C   0  0
    6.8631    7.3634    0.0000 C   0  0
    6.1434    6.9522    0.0000 C   0  0
   20.3724   10.0080    0.0000 C   0  0
   19.6527    9.5958    0.0000 C   0  0
   18.9331   10.0080    0.0000 C   0  0
   18.2135    9.5958    0.0000 C   0  0
   17.4938   10.0080    0.0000 C   0  0
   16.7742    9.5958    0.0000 C   0  0
   16.0545   10.0080    0.0000 C   0  0
   15.3349    9.5958    0.0000 C   0  0
   14.6152   10.0080    0.0000 C   0  0
   13.8956    9.5958    0.0000 C   0  0
   13.1760   10.0080    0.0000 C   0  0
   12.4563    9.5958    0.0000 C   0  0
   11.7367   10.0080    0.0000 C   0  0
   11.0170    9.5958    0.0000 C   0  0
   10.2974   10.0080    0.0000 C   0  0
    9.5777    9.5958    0.0000 C   0  0
    8.8581   10.0080    0.0000 C   0  0
    8.1384    9.5958    0.0000 C   0  0
    7.4188   10.0080    0.0000 C   0  0
    6.6992    9.5958    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011038

> <Synonyms>
LMGL03011038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23740

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5082    7.3634    0.0000 C   0  0
   19.7940    6.9522    0.0000 C   0  0  1  0  0  0
   19.0800    7.3634    0.0000 C   0  0
   18.3658    6.9522    0.0000 O   0  0
   17.6519    7.3634    0.0000 C   0  0
   17.6519    8.1887    0.0000 O   0  0
   19.3813    6.2382    0.0000 O   0  0
   18.6673    5.8255    0.0000 C   0  0
   18.6673    5.0000    0.0000 O   0  0
   17.9533    6.2382    0.0000 C   0  0
   16.9378    6.9522    0.0000 C   0  0
   20.5082    8.1880    0.0000 O   0  0
   21.0912    8.7711    0.0000 C   0  0
   21.0912    9.5957    0.0000 C   0  0
   21.8054    8.3587    0.0000 O   0  0
   17.2338    5.8255    0.0000 C   0  0
   16.5141    6.2382    0.0000 C   0  0
   15.7945    5.8255    0.0000 C   0  0
   15.0749    6.2382    0.0000 C   0  0
   14.3552    5.8255    0.0000 C   0  0
   13.6356    6.2382    0.0000 C   0  0
   12.9160    5.8255    0.0000 C   0  0
   12.1963    6.2382    0.0000 C   0  0
   11.4767    5.8255    0.0000 C   0  0
   10.7571    6.2382    0.0000 C   0  0
   10.0374    5.8255    0.0000 C   0  0
    9.3178    6.2382    0.0000 C   0  0
    8.5982    5.8255    0.0000 C   0  0
    7.8785    6.2382    0.0000 C   0  0
    7.1589    5.8255    0.0000 C   0  0
    6.4393    6.2382    0.0000 C   0  0
    5.7196    5.8255    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
   16.2183    7.3634    0.0000 C   0  0
   15.4987    6.9522    0.0000 C   0  0
   14.7790    7.3634    0.0000 C   0  0
   14.0594    6.9522    0.0000 C   0  0
   13.3398    7.3634    0.0000 C   0  0
   12.6201    6.9522    0.0000 C   0  0
   11.9005    7.3634    0.0000 C   0  0
   11.1809    7.3634    0.0000 C   0  0
   10.4612    6.9522    0.0000 C   0  0
    9.7416    7.3634    0.0000 C   0  0
    9.0220    7.3634    0.0000 C   0  0
    8.3023    6.9522    0.0000 C   0  0
    7.5827    7.3634    0.0000 C   0  0
    6.8631    6.9522    0.0000 C   0  0
    6.1434    7.3634    0.0000 C   0  0
   20.3722   10.0080    0.0000 C   0  0
   19.6525    9.5958    0.0000 C   0  0
   18.9329   10.0080    0.0000 C   0  0
   18.2133    9.5958    0.0000 C   0  0
   17.4936   10.0080    0.0000 C   0  0
   16.7740    9.5958    0.0000 C   0  0
   16.0544   10.0080    0.0000 C   0  0
   15.3347    9.5958    0.0000 C   0  0
   14.6151   10.0080    0.0000 C   0  0
   13.8955    9.5958    0.0000 C   0  0
   13.1758   10.0080    0.0000 C   0  0
   12.4562    9.5958    0.0000 C   0  0
   11.7366   10.0080    0.0000 C   0  0
   11.0169    9.5958    0.0000 C   0  0
   10.2973   10.0080    0.0000 C   0  0
    9.5777    9.5958    0.0000 C   0  0
    8.8580   10.0080    0.0000 C   0  0
    8.1384    9.5958    0.0000 C   0  0
    7.4188   10.0080    0.0000 C   0  0
    6.6991    9.5958    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011039

> <Synonyms>
LMGL03011039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23741

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.0261    7.3543    0.0000 C   0  0
   19.3147    6.9447    0.0000 C   0  0  1  0  0  0
   18.6035    7.3543    0.0000 C   0  0
   17.8920    6.9447    0.0000 O   0  0
   17.1808    7.3543    0.0000 C   0  0
   17.1808    8.1764    0.0000 O   0  0
   18.9036    6.2334    0.0000 O   0  0
   18.1923    5.8223    0.0000 C   0  0
   18.1923    5.0000    0.0000 O   0  0
   17.4811    6.2334    0.0000 C   0  0
   16.4696    6.9447    0.0000 C   0  0
   20.0261    8.1757    0.0000 O   0  0
   20.6069    8.7565    0.0000 C   0  0
   20.6069    9.5779    0.0000 C   0  0
   21.3183    8.3457    0.0000 O   0  0
   16.7644    5.8223    0.0000 C   0  0
   16.0475    6.2334    0.0000 C   0  0
   15.3307    5.8223    0.0000 C   0  0
   14.6138    6.2334    0.0000 C   0  0
   13.8969    5.8223    0.0000 C   0  0
   13.1801    6.2334    0.0000 C   0  0
   12.4632    5.8223    0.0000 C   0  0
   11.7464    6.2334    0.0000 C   0  0
   11.0295    5.8223    0.0000 C   0  0
   10.3127    6.2334    0.0000 C   0  0
    9.5958    5.8223    0.0000 C   0  0
    8.8790    6.2334    0.0000 C   0  0
    8.1621    5.8223    0.0000 C   0  0
    7.4453    6.2334    0.0000 C   0  0
    6.7284    5.8223    0.0000 C   0  0
    6.0116    6.2334    0.0000 C   0  0
    5.2947    5.8223    0.0000 C   0  0
   15.7528    7.3543    0.0000 C   0  0
   15.0359    6.9447    0.0000 C   0  0
   14.3191    7.3543    0.0000 C   0  0
   13.6022    6.9447    0.0000 C   0  0
   12.8854    7.3543    0.0000 C   0  0
   12.1685    6.9447    0.0000 C   0  0
   11.4517    7.3543    0.0000 C   0  0
   10.7348    6.9447    0.0000 C   0  0
   10.0180    7.3543    0.0000 C   0  0
    9.3011    6.9447    0.0000 C   0  0
    8.5843    7.3543    0.0000 C   0  0
    7.8674    6.9447    0.0000 C   0  0
    7.1506    7.3543    0.0000 C   0  0
    6.4337    6.9447    0.0000 C   0  0
    5.7169    7.3543    0.0000 C   0  0
    5.0000    6.9447    0.0000 C   0  0
   19.8906    9.9886    0.0000 C   0  0
   19.1738    9.5780    0.0000 C   0  0
   18.4569    9.9886    0.0000 C   0  0
   17.7401    9.5780    0.0000 C   0  0
   17.0232    9.9886    0.0000 C   0  0
   16.3064    9.5780    0.0000 C   0  0
   15.5895    9.9886    0.0000 C   0  0
   14.8727    9.5780    0.0000 C   0  0
   14.1558    9.9886    0.0000 C   0  0
   13.4390    9.5780    0.0000 C   0  0
   12.7221    9.9886    0.0000 C   0  0
   12.0052    9.5780    0.0000 C   0  0
   11.2884    9.9886    0.0000 C   0  0
   10.5715    9.5780    0.0000 C   0  0
    9.8547    9.9886    0.0000 C   0  0
    9.1378    9.5780    0.0000 C   0  0
    8.4210    9.9886    0.0000 C   0  0
    7.7041    9.5780    0.0000 C   0  0
    6.9873    9.9886    0.0000 C   0  0
    6.2704    9.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011040

> <Synonyms>
LMGL03011040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23742

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1463    7.3731    0.0000 C   0  0
   19.4292    6.9602    0.0000 C   0  0  1  0  0  0
   18.7123    7.3731    0.0000 C   0  0
   17.9951    6.9602    0.0000 O   0  0
   17.2783    7.3731    0.0000 C   0  0
   17.2783    8.2018    0.0000 O   0  0
   19.0148    6.2433    0.0000 O   0  0
   18.2978    5.8289    0.0000 C   0  0
   18.2978    5.0000    0.0000 O   0  0
   17.5810    6.2433    0.0000 C   0  0
   16.5613    6.9602    0.0000 C   0  0
   20.1463    8.2011    0.0000 O   0  0
   20.7317    8.7866    0.0000 C   0  0
   20.7317    9.6145    0.0000 C   0  0
   21.4488    8.3725    0.0000 O   0  0
   16.8585    5.8289    0.0000 C   0  0
   16.1359    6.2433    0.0000 C   0  0
   15.4133    5.8289    0.0000 C   0  0
   14.6907    6.2433    0.0000 C   0  0
   13.9681    5.8289    0.0000 C   0  0
   13.2455    6.2433    0.0000 C   0  0
   12.5229    5.8289    0.0000 C   0  0
   11.8004    5.8289    0.0000 C   0  0
   11.0778    6.2433    0.0000 C   0  0
   10.3552    5.8289    0.0000 C   0  0
    9.6326    5.8289    0.0000 C   0  0
    8.9100    6.2433    0.0000 C   0  0
    8.1874    5.8289    0.0000 C   0  0
    7.4648    5.8289    0.0000 C   0  0
    6.7422    6.2433    0.0000 C   0  0
    6.0197    5.8289    0.0000 C   0  0
   15.8388    7.3731    0.0000 C   0  0
   15.1162    6.9602    0.0000 C   0  0
   14.3936    7.3731    0.0000 C   0  0
   13.6711    6.9602    0.0000 C   0  0
   12.9485    7.3731    0.0000 C   0  0
   12.2259    6.9602    0.0000 C   0  0
   11.5033    7.3731    0.0000 C   0  0
   10.7807    7.3731    0.0000 C   0  0
   10.0581    6.9602    0.0000 C   0  0
    9.3355    7.3731    0.0000 C   0  0
    8.6129    6.9602    0.0000 C   0  0
    7.8904    7.3731    0.0000 C   0  0
    7.1678    6.9602    0.0000 C   0  0
    6.4452    7.3731    0.0000 C   0  0
    5.7226    6.9602    0.0000 C   0  0
    5.0000    7.3731    0.0000 C   0  0
   20.0098   10.0285    0.0000 C   0  0
   19.2872    9.6146    0.0000 C   0  0
   18.5646   10.0285    0.0000 C   0  0
   17.8420    9.6146    0.0000 C   0  0
   17.1194   10.0285    0.0000 C   0  0
   16.3968    9.6146    0.0000 C   0  0
   15.6742   10.0285    0.0000 C   0  0
   14.9516    9.6146    0.0000 C   0  0
   14.2290   10.0285    0.0000 C   0  0
   13.5065    9.6146    0.0000 C   0  0
   12.7839   10.0285    0.0000 C   0  0
   12.0613    9.6146    0.0000 C   0  0
   11.3387   10.0285    0.0000 C   0  0
   10.6161    9.6146    0.0000 C   0  0
    9.8935   10.0285    0.0000 C   0  0
    9.1709    9.6146    0.0000 C   0  0
    8.4483   10.0285    0.0000 C   0  0
    7.7258    9.6146    0.0000 C   0  0
    7.0032   10.0285    0.0000 C   0  0
    6.2806    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011041

> <Synonyms>
LMGL03011041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23743

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1461    7.3731    0.0000 C   0  0
   19.4290    6.9602    0.0000 C   0  0  1  0  0  0
   18.7121    7.3731    0.0000 C   0  0
   17.9950    6.9602    0.0000 O   0  0
   17.2781    7.3731    0.0000 C   0  0
   17.2781    8.2017    0.0000 O   0  0
   19.0146    6.2432    0.0000 O   0  0
   18.2976    5.8289    0.0000 C   0  0
   18.2976    5.0000    0.0000 O   0  0
   17.5808    6.2432    0.0000 C   0  0
   16.5611    6.9602    0.0000 C   0  0
   20.1461    8.2010    0.0000 O   0  0
   20.7315    8.7865    0.0000 C   0  0
   20.7315    9.6145    0.0000 C   0  0
   21.4486    8.3724    0.0000 O   0  0
   16.8583    5.8289    0.0000 C   0  0
   16.1357    6.2432    0.0000 C   0  0
   15.4131    5.8289    0.0000 C   0  0
   14.6906    6.2432    0.0000 C   0  0
   13.9680    5.8289    0.0000 C   0  0
   13.2454    6.2432    0.0000 C   0  0
   12.5228    5.8289    0.0000 C   0  0
   11.8003    5.8289    0.0000 C   0  0
   11.0777    6.2432    0.0000 C   0  0
   10.3551    5.8289    0.0000 C   0  0
    9.6325    5.8289    0.0000 C   0  0
    8.9099    6.2432    0.0000 C   0  0
    8.1874    5.8289    0.0000 C   0  0
    7.4648    6.2432    0.0000 C   0  0
    6.7422    5.8289    0.0000 C   0  0
    6.0196    6.2432    0.0000 C   0  0
   15.8387    7.3731    0.0000 C   0  0
   15.1161    6.9602    0.0000 C   0  0
   14.3935    7.3731    0.0000 C   0  0
   13.6709    6.9602    0.0000 C   0  0
   12.9484    7.3731    0.0000 C   0  0
   12.2258    6.9602    0.0000 C   0  0
   11.5032    7.3731    0.0000 C   0  0
   10.7806    7.3731    0.0000 C   0  0
   10.0580    6.9602    0.0000 C   0  0
    9.3355    7.3731    0.0000 C   0  0
    8.6129    7.3731    0.0000 C   0  0
    7.8903    6.9602    0.0000 C   0  0
    7.1677    7.3731    0.0000 C   0  0
    6.4452    6.9602    0.0000 C   0  0
    5.7226    7.3731    0.0000 C   0  0
    5.0000    6.9602    0.0000 C   0  0
   20.0095   10.0284    0.0000 C   0  0
   19.2870    9.6146    0.0000 C   0  0
   18.5644   10.0284    0.0000 C   0  0
   17.8418    9.6146    0.0000 C   0  0
   17.1192   10.0284    0.0000 C   0  0
   16.3967    9.6146    0.0000 C   0  0
   15.6741   10.0284    0.0000 C   0  0
   14.9515    9.6146    0.0000 C   0  0
   14.2289   10.0284    0.0000 C   0  0
   13.5063    9.6146    0.0000 C   0  0
   12.7838   10.0284    0.0000 C   0  0
   12.0612    9.6146    0.0000 C   0  0
   11.3386   10.0284    0.0000 C   0  0
   10.6160    9.6146    0.0000 C   0  0
    9.8935   10.0284    0.0000 C   0  0
    9.1709    9.6146    0.0000 C   0  0
    8.4483   10.0284    0.0000 C   0  0
    7.7257    9.6146    0.0000 C   0  0
    7.0031   10.0284    0.0000 C   0  0
    6.2806    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011042

> <Synonyms>
LMGL03011042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011042

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23744

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5716    7.3731    0.0000 C   0  0
   19.8544    6.9602    0.0000 C   0  0  1  0  0  0
   19.1376    7.3731    0.0000 C   0  0
   18.4204    6.9602    0.0000 O   0  0
   17.7036    7.3731    0.0000 C   0  0
   17.7036    8.2017    0.0000 O   0  0
   19.4401    6.2432    0.0000 O   0  0
   18.7231    5.8289    0.0000 C   0  0
   18.7231    5.0000    0.0000 O   0  0
   18.0062    6.2432    0.0000 C   0  0
   16.9866    6.9602    0.0000 C   0  0
   20.5716    8.2010    0.0000 O   0  0
   21.1570    8.7865    0.0000 C   0  0
   21.1570    9.6144    0.0000 C   0  0
   21.8740    8.3724    0.0000 O   0  0
   17.2838    5.8289    0.0000 C   0  0
   16.5612    6.2432    0.0000 C   0  0
   15.8386    5.8289    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3935    5.8289    0.0000 C   0  0
   13.6709    6.2432    0.0000 C   0  0
   12.9483    6.2432    0.0000 C   0  0
   12.2257    5.8289    0.0000 C   0  0
   11.5032    6.2432    0.0000 C   0  0
   10.7806    6.2432    0.0000 C   0  0
   10.0580    5.8289    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6129    6.2432    0.0000 C   0  0
    7.8903    5.8289    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8289    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8289    0.0000 C   0  0
   16.2641    7.3731    0.0000 C   0  0
   15.5416    6.9602    0.0000 C   0  0
   14.8190    7.3731    0.0000 C   0  0
   14.0964    6.9602    0.0000 C   0  0
   13.3738    7.3731    0.0000 C   0  0
   12.6513    6.9602    0.0000 C   0  0
   11.9287    7.3731    0.0000 C   0  0
   11.2061    6.9602    0.0000 C   0  0
   10.4835    7.3731    0.0000 C   0  0
    9.7610    6.9602    0.0000 C   0  0
    9.0384    7.3731    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3731    0.0000 C   0  0
    6.8707    6.9602    0.0000 C   0  0
   20.4350   10.0284    0.0000 C   0  0
   19.7124    9.6145    0.0000 C   0  0
   18.9898   10.0284    0.0000 C   0  0
   18.2673    9.6145    0.0000 C   0  0
   17.5447   10.0284    0.0000 C   0  0
   16.8221    9.6145    0.0000 C   0  0
   16.0995   10.0284    0.0000 C   0  0
   15.3770    9.6145    0.0000 C   0  0
   14.6544   10.0284    0.0000 C   0  0
   13.9318    9.6145    0.0000 C   0  0
   13.2092   10.0284    0.0000 C   0  0
   12.4867   10.0284    0.0000 C   0  0
   11.7641    9.6145    0.0000 C   0  0
   11.0415   10.0284    0.0000 C   0  0
   10.3190    9.6145    0.0000 C   0  0
    9.5964   10.0284    0.0000 C   0  0
    8.8738    9.6145    0.0000 C   0  0
    8.1512   10.0284    0.0000 C   0  0
    7.4287    9.6145    0.0000 C   0  0
    6.7061   10.0284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011043

> <Synonyms>
LMGL03011043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011043

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23745

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5714    7.3730    0.0000 C   0  0
   19.8542    6.9602    0.0000 C   0  0  1  0  0  0
   19.1374    7.3730    0.0000 C   0  0
   18.4202    6.9602    0.0000 O   0  0
   17.7034    7.3730    0.0000 C   0  0
   17.7034    8.2017    0.0000 O   0  0
   19.4399    6.2432    0.0000 O   0  0
   18.7229    5.8288    0.0000 C   0  0
   18.7229    5.0000    0.0000 O   0  0
   18.0061    6.2432    0.0000 C   0  0
   16.9864    6.9602    0.0000 C   0  0
   20.5714    8.2010    0.0000 O   0  0
   21.1567    8.7864    0.0000 C   0  0
   21.1567    9.6144    0.0000 C   0  0
   21.8738    8.3724    0.0000 O   0  0
   17.2836    5.8288    0.0000 C   0  0
   16.5610    6.2432    0.0000 C   0  0
   15.8385    5.8288    0.0000 C   0  0
   15.1159    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6708    6.2432    0.0000 C   0  0
   12.9482    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7805    5.8288    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6128    5.8288    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2640    7.3730    0.0000 C   0  0
   15.5414    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0963    6.9602    0.0000 C   0  0
   13.3737    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0383    6.9602    0.0000 C   0  0
    8.3158    7.3730    0.0000 C   0  0
    7.5932    6.9602    0.0000 C   0  0
    6.8706    7.3730    0.0000 C   0  0
   20.4348   10.0283    0.0000 C   0  0
   19.7122    9.6145    0.0000 C   0  0
   18.9897   10.0283    0.0000 C   0  0
   18.2671    9.6145    0.0000 C   0  0
   17.5445   10.0283    0.0000 C   0  0
   16.8220    9.6145    0.0000 C   0  0
   16.0994   10.0283    0.0000 C   0  0
   15.3768    9.6145    0.0000 C   0  0
   14.6543   10.0283    0.0000 C   0  0
   13.9317    9.6145    0.0000 C   0  0
   13.2091   10.0283    0.0000 C   0  0
   12.4866   10.0283    0.0000 C   0  0
   11.7640    9.6145    0.0000 C   0  0
   11.0414   10.0283    0.0000 C   0  0
   10.3189    9.6145    0.0000 C   0  0
    9.5963   10.0283    0.0000 C   0  0
    8.8737    9.6145    0.0000 C   0  0
    8.1512   10.0283    0.0000 C   0  0
    7.4286    9.6145    0.0000 C   0  0
    6.7061   10.0283    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011044

> <Synonyms>
LMGL03011044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011044

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23746

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5086    7.3635    0.0000 C   0  0
   19.7943    6.9523    0.0000 C   0  0  1  0  0  0
   19.0804    7.3635    0.0000 C   0  0
   18.3661    6.9523    0.0000 O   0  0
   17.6521    7.3635    0.0000 C   0  0
   17.6521    8.1887    0.0000 O   0  0
   19.3816    6.2382    0.0000 O   0  0
   18.6676    5.8255    0.0000 C   0  0
   18.6676    5.0000    0.0000 O   0  0
   17.9536    6.2382    0.0000 C   0  0
   16.9381    6.9523    0.0000 C   0  0
   20.5086    8.1880    0.0000 O   0  0
   21.0916    8.7712    0.0000 C   0  0
   21.0916    9.5958    0.0000 C   0  0
   21.8057    8.3588    0.0000 O   0  0
   17.2341    5.8255    0.0000 C   0  0
   16.5144    6.2382    0.0000 C   0  0
   15.7948    5.8255    0.0000 C   0  0
   15.0751    6.2382    0.0000 C   0  0
   14.3555    5.8255    0.0000 C   0  0
   13.6358    6.2382    0.0000 C   0  0
   12.9162    5.8255    0.0000 C   0  0
   12.1965    6.2382    0.0000 C   0  0
   11.4769    5.8255    0.0000 C   0  0
   10.7572    5.8255    0.0000 C   0  0
   10.0375    6.2382    0.0000 C   0  0
    9.3179    5.8255    0.0000 C   0  0
    8.5982    6.2382    0.0000 C   0  0
    7.8786    5.8255    0.0000 C   0  0
    7.1589    6.2382    0.0000 C   0  0
    6.4393    5.8255    0.0000 C   0  0
    5.7196    6.2382    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.2185    7.3635    0.0000 C   0  0
   15.4989    6.9523    0.0000 C   0  0
   14.7792    7.3635    0.0000 C   0  0
   14.0596    6.9523    0.0000 C   0  0
   13.3399    7.3635    0.0000 C   0  0
   12.6203    6.9523    0.0000 C   0  0
   11.9006    7.3635    0.0000 C   0  0
   11.1810    6.9523    0.0000 C   0  0
   10.4613    7.3635    0.0000 C   0  0
    9.7417    6.9523    0.0000 C   0  0
    9.0220    7.3635    0.0000 C   0  0
    8.3024    6.9523    0.0000 C   0  0
    7.5827    7.3635    0.0000 C   0  0
    6.8631    6.9523    0.0000 C   0  0
    6.1434    7.3635    0.0000 C   0  0
   20.3725   10.0081    0.0000 C   0  0
   19.6529    9.5959    0.0000 C   0  0
   18.9332   10.0081    0.0000 C   0  0
   18.2136    9.5959    0.0000 C   0  0
   17.4939   10.0081    0.0000 C   0  0
   16.7743    9.5959    0.0000 C   0  0
   16.0546   10.0081    0.0000 C   0  0
   15.3350    9.5959    0.0000 C   0  0
   14.6153   10.0081    0.0000 C   0  0
   13.8957    9.5959    0.0000 C   0  0
   13.1760   10.0081    0.0000 C   0  0
   12.4564   10.0081    0.0000 C   0  0
   11.7367    9.5959    0.0000 C   0  0
   11.0171   10.0081    0.0000 C   0  0
   10.2974    9.5959    0.0000 C   0  0
    9.5778   10.0081    0.0000 C   0  0
    8.8581    9.5959    0.0000 C   0  0
    8.1385   10.0081    0.0000 C   0  0
    7.4188    9.5959    0.0000 C   0  0
    6.6992   10.0081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011045

> <Synonyms>
LMGL03011045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011045

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23747

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5084    7.3634    0.0000 C   0  0
   19.7941    6.9522    0.0000 C   0  0  1  0  0  0
   19.0802    7.3634    0.0000 C   0  0
   18.3659    6.9522    0.0000 O   0  0
   17.6520    7.3634    0.0000 C   0  0
   17.6520    8.1887    0.0000 O   0  0
   19.3814    6.2382    0.0000 O   0  0
   18.6674    5.8255    0.0000 C   0  0
   18.6674    5.0000    0.0000 O   0  0
   17.9534    6.2382    0.0000 C   0  0
   16.9379    6.9522    0.0000 C   0  0
   20.5084    8.1880    0.0000 O   0  0
   21.0914    8.7711    0.0000 C   0  0
   21.0914    9.5957    0.0000 C   0  0
   21.8055    8.3587    0.0000 O   0  0
   17.2339    5.8255    0.0000 C   0  0
   16.5142    6.2382    0.0000 C   0  0
   15.7946    5.8255    0.0000 C   0  0
   15.0750    6.2382    0.0000 C   0  0
   14.3553    5.8255    0.0000 C   0  0
   13.6357    6.2382    0.0000 C   0  0
   12.9160    5.8255    0.0000 C   0  0
   12.1964    6.2382    0.0000 C   0  0
   11.4768    5.8255    0.0000 C   0  0
   10.7571    6.2382    0.0000 C   0  0
   10.0375    5.8255    0.0000 C   0  0
    9.3178    6.2382    0.0000 C   0  0
    8.5982    5.8255    0.0000 C   0  0
    7.8786    6.2382    0.0000 C   0  0
    7.1589    5.8255    0.0000 C   0  0
    6.4393    6.2382    0.0000 C   0  0
    5.7196    5.8255    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
   16.2184    7.3634    0.0000 C   0  0
   15.4988    6.9522    0.0000 C   0  0
   14.7791    7.3634    0.0000 C   0  0
   14.0595    6.9522    0.0000 C   0  0
   13.3398    7.3634    0.0000 C   0  0
   12.6202    6.9522    0.0000 C   0  0
   11.9006    7.3634    0.0000 C   0  0
   11.1809    7.3634    0.0000 C   0  0
   10.4613    6.9522    0.0000 C   0  0
    9.7416    7.3634    0.0000 C   0  0
    9.0220    6.9522    0.0000 C   0  0
    8.3024    7.3634    0.0000 C   0  0
    7.5827    6.9522    0.0000 C   0  0
    6.8631    7.3634    0.0000 C   0  0
    6.1434    6.9522    0.0000 C   0  0
   20.3723   10.0080    0.0000 C   0  0
   19.6527    9.5958    0.0000 C   0  0
   18.9330   10.0080    0.0000 C   0  0
   18.2134    9.5958    0.0000 C   0  0
   17.4938   10.0080    0.0000 C   0  0
   16.7741    9.5958    0.0000 C   0  0
   16.0545   10.0080    0.0000 C   0  0
   15.3348    9.5958    0.0000 C   0  0
   14.6152   10.0080    0.0000 C   0  0
   13.8956    9.5958    0.0000 C   0  0
   13.1759   10.0080    0.0000 C   0  0
   12.4563   10.0080    0.0000 C   0  0
   11.7366    9.5958    0.0000 C   0  0
   11.0170   10.0080    0.0000 C   0  0
   10.2974    9.5958    0.0000 C   0  0
    9.5777   10.0080    0.0000 C   0  0
    8.8581    9.5958    0.0000 C   0  0
    8.1384   10.0080    0.0000 C   0  0
    7.4188    9.5958    0.0000 C   0  0
    6.6992   10.0080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011046

> <Synonyms>
LMGL03011046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23748

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8192    7.3683    0.0000 C   0  0
   19.1035    6.9563    0.0000 C   0  0  1  0  0  0
   18.3881    7.3683    0.0000 C   0  0
   17.6724    6.9563    0.0000 O   0  0
   16.9569    7.3683    0.0000 C   0  0
   16.9569    8.1953    0.0000 O   0  0
   18.6900    6.2407    0.0000 O   0  0
   17.9744    5.8272    0.0000 C   0  0
   17.9744    5.0000    0.0000 O   0  0
   17.2590    6.2407    0.0000 C   0  0
   16.2414    6.9563    0.0000 C   0  0
   19.8192    8.1946    0.0000 O   0  0
   20.4034    8.7789    0.0000 C   0  0
   20.4034    9.6052    0.0000 C   0  0
   21.1190    8.3656    0.0000 O   0  0
   16.5380    5.8272    0.0000 C   0  0
   15.8169    6.2407    0.0000 C   0  0
   15.0957    5.8272    0.0000 C   0  0
   14.3746    6.2407    0.0000 C   0  0
   13.6535    5.8272    0.0000 C   0  0
   12.9324    6.2407    0.0000 C   0  0
   12.2112    5.8272    0.0000 C   0  0
   11.4901    6.2407    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2407    0.0000 C   0  0
    9.3267    5.8272    0.0000 C   0  0
    8.6056    6.2407    0.0000 C   0  0
    7.8845    5.8272    0.0000 C   0  0
    7.1634    6.2407    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2407    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   15.5204    7.3683    0.0000 C   0  0
   14.7993    6.9563    0.0000 C   0  0
   14.0782    7.3683    0.0000 C   0  0
   13.3570    6.9563    0.0000 C   0  0
   12.6359    7.3683    0.0000 C   0  0
   11.9148    6.9563    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4725    7.3683    0.0000 C   0  0
    9.7514    6.9563    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3092    7.3683    0.0000 C   0  0
    7.5880    6.9563    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
    6.1458    6.9563    0.0000 C   0  0
    5.4247    7.3683    0.0000 C   0  0
   19.6829   10.0183    0.0000 C   0  0
   18.9618    9.6053    0.0000 C   0  0
   18.2407   10.0183    0.0000 C   0  0
   17.5195    9.6053    0.0000 C   0  0
   16.7984   10.0183    0.0000 C   0  0
   16.0773    9.6053    0.0000 C   0  0
   15.3562   10.0183    0.0000 C   0  0
   14.6350    9.6053    0.0000 C   0  0
   13.9139   10.0183    0.0000 C   0  0
   13.1928    9.6053    0.0000 C   0  0
   12.4717   10.0183    0.0000 C   0  0
   11.7505   10.0183    0.0000 C   0  0
   11.0294    9.6053    0.0000 C   0  0
   10.3083   10.0183    0.0000 C   0  0
    9.5872    9.6053    0.0000 C   0  0
    8.8660   10.0183    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
    7.4238   10.0183    0.0000 C   0  0
    6.7027    9.6053    0.0000 C   0  0
    5.9815   10.0183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011047

> <Synonyms>
LMGL03011047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011047

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23749

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1465    7.3731    0.0000 C   0  0
   19.4293    6.9602    0.0000 C   0  0  1  0  0  0
   18.7124    7.3731    0.0000 C   0  0
   17.9953    6.9602    0.0000 O   0  0
   17.2784    7.3731    0.0000 C   0  0
   17.2784    8.2018    0.0000 O   0  0
   19.0149    6.2433    0.0000 O   0  0
   18.2979    5.8289    0.0000 C   0  0
   18.2979    5.0000    0.0000 O   0  0
   17.5811    6.2433    0.0000 C   0  0
   16.5614    6.9602    0.0000 C   0  0
   20.1465    8.2011    0.0000 O   0  0
   20.7319    8.7866    0.0000 C   0  0
   20.7319    9.6146    0.0000 C   0  0
   21.4490    8.3725    0.0000 O   0  0
   16.8586    5.8289    0.0000 C   0  0
   16.1360    6.2433    0.0000 C   0  0
   15.4134    5.8289    0.0000 C   0  0
   14.6908    6.2433    0.0000 C   0  0
   13.9682    5.8289    0.0000 C   0  0
   13.2456    6.2433    0.0000 C   0  0
   12.5230    5.8289    0.0000 C   0  0
   11.8004    5.8289    0.0000 C   0  0
   11.0778    6.2433    0.0000 C   0  0
   10.3552    5.8289    0.0000 C   0  0
    9.6326    5.8289    0.0000 C   0  0
    8.9100    6.2433    0.0000 C   0  0
    8.1874    5.8289    0.0000 C   0  0
    7.4648    5.8289    0.0000 C   0  0
    6.7423    6.2433    0.0000 C   0  0
    6.0197    5.8289    0.0000 C   0  0
   15.8389    7.3731    0.0000 C   0  0
   15.1163    6.9602    0.0000 C   0  0
   14.3937    7.3731    0.0000 C   0  0
   13.6711    6.9602    0.0000 C   0  0
   12.9485    7.3731    0.0000 C   0  0
   12.2259    6.9602    0.0000 C   0  0
   11.5033    7.3731    0.0000 C   0  0
   10.7808    6.9602    0.0000 C   0  0
   10.0582    7.3731    0.0000 C   0  0
    9.3356    6.9602    0.0000 C   0  0
    8.6130    7.3731    0.0000 C   0  0
    7.8904    6.9602    0.0000 C   0  0
    7.1678    7.3731    0.0000 C   0  0
    6.4452    6.9602    0.0000 C   0  0
    5.7226    7.3731    0.0000 C   0  0
    5.0000    6.9602    0.0000 C   0  0
   20.0099   10.0286    0.0000 C   0  0
   19.2873    9.6147    0.0000 C   0  0
   18.5647   10.0286    0.0000 C   0  0
   17.8421    9.6147    0.0000 C   0  0
   17.1195   10.0286    0.0000 C   0  0
   16.3969    9.6147    0.0000 C   0  0
   15.6743   10.0286    0.0000 C   0  0
   14.9517    9.6147    0.0000 C   0  0
   14.2291   10.0286    0.0000 C   0  0
   13.5065    9.6147    0.0000 C   0  0
   12.7839   10.0286    0.0000 C   0  0
   12.0614   10.0286    0.0000 C   0  0
   11.3388    9.6147    0.0000 C   0  0
   10.6162   10.0286    0.0000 C   0  0
    9.8936    9.6147    0.0000 C   0  0
    9.1710   10.0286    0.0000 C   0  0
    8.4484    9.6147    0.0000 C   0  0
    7.7258   10.0286    0.0000 C   0  0
    7.0032    9.6147    0.0000 C   0  0
    6.2806   10.0286    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011048

> <Synonyms>
LMGL03011048

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011048

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23750

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1463    7.3731    0.0000 C   0  0
   19.4291    6.9602    0.0000 C   0  0  1  0  0  0
   18.7122    7.3731    0.0000 C   0  0
   17.9951    6.9602    0.0000 O   0  0
   17.2782    7.3731    0.0000 C   0  0
   17.2782    8.2018    0.0000 O   0  0
   19.0147    6.2432    0.0000 O   0  0
   18.2978    5.8289    0.0000 C   0  0
   18.2978    5.0000    0.0000 O   0  0
   17.5809    6.2432    0.0000 C   0  0
   16.5612    6.9602    0.0000 C   0  0
   20.1463    8.2010    0.0000 O   0  0
   20.7317    8.7865    0.0000 C   0  0
   20.7317    9.6145    0.0000 C   0  0
   21.4487    8.3725    0.0000 O   0  0
   16.8584    5.8289    0.0000 C   0  0
   16.1358    6.2432    0.0000 C   0  0
   15.4132    5.8289    0.0000 C   0  0
   14.6907    6.2432    0.0000 C   0  0
   13.9681    5.8289    0.0000 C   0  0
   13.2455    6.2432    0.0000 C   0  0
   12.5229    5.8289    0.0000 C   0  0
   11.8003    5.8289    0.0000 C   0  0
   11.0777    6.2432    0.0000 C   0  0
   10.3552    5.8289    0.0000 C   0  0
    9.6326    5.8289    0.0000 C   0  0
    8.9100    6.2432    0.0000 C   0  0
    8.1874    5.8289    0.0000 C   0  0
    7.4648    6.2432    0.0000 C   0  0
    6.7422    5.8289    0.0000 C   0  0
    6.0196    6.2432    0.0000 C   0  0
   15.8388    7.3731    0.0000 C   0  0
   15.1162    6.9602    0.0000 C   0  0
   14.3936    7.3731    0.0000 C   0  0
   13.6710    6.9602    0.0000 C   0  0
   12.9484    7.3731    0.0000 C   0  0
   12.2258    6.9602    0.0000 C   0  0
   11.5033    7.3731    0.0000 C   0  0
   10.7807    7.3731    0.0000 C   0  0
   10.0581    6.9602    0.0000 C   0  0
    9.3355    7.3731    0.0000 C   0  0
    8.6129    6.9602    0.0000 C   0  0
    7.8903    7.3731    0.0000 C   0  0
    7.1678    6.9602    0.0000 C   0  0
    6.4452    7.3731    0.0000 C   0  0
    5.7226    6.9602    0.0000 C   0  0
    5.0000    7.3731    0.0000 C   0  0
   20.0097   10.0285    0.0000 C   0  0
   19.2871    9.6146    0.0000 C   0  0
   18.5645   10.0285    0.0000 C   0  0
   17.8419    9.6146    0.0000 C   0  0
   17.1193   10.0285    0.0000 C   0  0
   16.3968    9.6146    0.0000 C   0  0
   15.6742   10.0285    0.0000 C   0  0
   14.9516    9.6146    0.0000 C   0  0
   14.2290   10.0285    0.0000 C   0  0
   13.5064    9.6146    0.0000 C   0  0
   12.7838   10.0285    0.0000 C   0  0
   12.0613   10.0285    0.0000 C   0  0
   11.3387    9.6146    0.0000 C   0  0
   10.6161   10.0285    0.0000 C   0  0
    9.8935    9.6146    0.0000 C   0  0
    9.1709   10.0285    0.0000 C   0  0
    8.4483    9.6146    0.0000 C   0  0
    7.7257   10.0285    0.0000 C   0  0
    7.0032    9.6146    0.0000 C   0  0
    6.2806   10.0285    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011049

> <Synonyms>
LMGL03011049

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011049

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23751

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6026    7.3778    0.0000 C   0  0
   19.8840    6.9641    0.0000 C   0  0  1  0  0  0
   19.1657    7.3778    0.0000 C   0  0
   18.4472    6.9641    0.0000 O   0  0
   17.7289    7.3778    0.0000 C   0  0
   17.7289    8.2081    0.0000 O   0  0
   19.4688    6.2457    0.0000 O   0  0
   18.7504    5.8305    0.0000 C   0  0
   18.7504    5.0000    0.0000 O   0  0
   18.0322    6.2457    0.0000 C   0  0
   17.0105    6.9641    0.0000 C   0  0
   20.6026    8.2074    0.0000 O   0  0
   21.1892    8.7940    0.0000 C   0  0
   21.1892    9.6236    0.0000 C   0  0
   21.9076    8.3791    0.0000 O   0  0
   17.3082    5.8305    0.0000 C   0  0
   16.5842    6.2457    0.0000 C   0  0
   15.8602    5.8305    0.0000 C   0  0
   15.1362    6.2457    0.0000 C   0  0
   14.4122    5.8305    0.0000 C   0  0
   13.6882    6.2457    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2866    7.3778    0.0000 C   0  0
   15.5626    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1145    6.9641    0.0000 C   0  0
   13.3905    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2185    6.9641    0.0000 C   0  0
   10.4945    7.3778    0.0000 C   0  0
    9.7704    6.9641    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
   20.4657   10.0384    0.0000 C   0  0
   19.7417    9.6237    0.0000 C   0  0
   19.0177   10.0384    0.0000 C   0  0
   18.2937    9.6237    0.0000 C   0  0
   17.5697   10.0384    0.0000 C   0  0
   16.8457    9.6237    0.0000 C   0  0
   16.1217   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6736    9.6237    0.0000 C   0  0
   13.9496   10.0384    0.0000 C   0  0
   13.2256    9.6237    0.0000 C   0  0
   12.5016    9.6237    0.0000 C   0  0
   11.7776   10.0384    0.0000 C   0  0
   11.0536    9.6237    0.0000 C   0  0
   10.3295    9.6237    0.0000 C   0  0
    9.6055   10.0384    0.0000 C   0  0
    8.8815    9.6237    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
    7.4335    9.6237    0.0000 C   0  0
    6.7095   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011050

> <Synonyms>
LMGL03011050

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011050

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23752

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6024    7.3777    0.0000 C   0  0
   19.8838    6.9641    0.0000 C   0  0  1  0  0  0
   19.1655    7.3777    0.0000 C   0  0
   18.4470    6.9641    0.0000 O   0  0
   17.7287    7.3777    0.0000 C   0  0
   17.7287    8.2080    0.0000 O   0  0
   19.4686    6.2457    0.0000 O   0  0
   18.7502    5.8305    0.0000 C   0  0
   18.7502    5.0000    0.0000 O   0  0
   18.0320    6.2457    0.0000 C   0  0
   17.0103    6.9641    0.0000 C   0  0
   20.6024    8.2073    0.0000 O   0  0
   21.1889    8.7940    0.0000 C   0  0
   21.1889    9.6236    0.0000 C   0  0
   21.9074    8.3791    0.0000 O   0  0
   17.3081    5.8305    0.0000 C   0  0
   16.5841    6.2457    0.0000 C   0  0
   15.8601    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6880    6.2457    0.0000 C   0  0
   12.9640    5.8305    0.0000 C   0  0
   12.2400    6.2457    0.0000 C   0  0
   11.5160    5.8305    0.0000 C   0  0
   10.7920    5.8305    0.0000 C   0  0
   10.0680    6.2457    0.0000 C   0  0
    9.3440    5.8305    0.0000 C   0  0
    8.6200    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2864    7.3777    0.0000 C   0  0
   15.5624    6.9641    0.0000 C   0  0
   14.8384    7.3777    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3777    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3777    0.0000 C   0  0
   11.2184    7.3777    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3777    0.0000 C   0  0
    9.0464    6.9641    0.0000 C   0  0
    8.3224    7.3777    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3777    0.0000 C   0  0
   20.4655   10.0384    0.0000 C   0  0
   19.7415    9.6237    0.0000 C   0  0
   19.0175   10.0384    0.0000 C   0  0
   18.2935    9.6237    0.0000 C   0  0
   17.5695   10.0384    0.0000 C   0  0
   16.8455    9.6237    0.0000 C   0  0
   16.1215   10.0384    0.0000 C   0  0
   15.3975    9.6237    0.0000 C   0  0
   14.6735    9.6237    0.0000 C   0  0
   13.9495   10.0384    0.0000 C   0  0
   13.2255    9.6237    0.0000 C   0  0
   12.5015    9.6237    0.0000 C   0  0
   11.7775   10.0384    0.0000 C   0  0
   11.0535    9.6237    0.0000 C   0  0
   10.3295    9.6237    0.0000 C   0  0
    9.6055   10.0384    0.0000 C   0  0
    8.8815    9.6237    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
    7.4335    9.6237    0.0000 C   0  0
    6.7095   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011051

> <Synonyms>
LMGL03011051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011051

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23753

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5389    7.3681    0.0000 C   0  0
   19.8232    6.9561    0.0000 C   0  0  1  0  0  0
   19.1079    7.3681    0.0000 C   0  0
   18.3922    6.9561    0.0000 O   0  0
   17.6769    7.3681    0.0000 C   0  0
   17.6769    8.1950    0.0000 O   0  0
   19.4097    6.2406    0.0000 O   0  0
   18.6943    5.8271    0.0000 C   0  0
   18.6943    5.0000    0.0000 O   0  0
   17.9789    6.2406    0.0000 C   0  0
   16.9614    6.9561    0.0000 C   0  0
   20.5389    8.1943    0.0000 O   0  0
   21.1230    8.7785    0.0000 C   0  0
   21.1230    9.6047    0.0000 C   0  0
   21.8386    8.3653    0.0000 O   0  0
   17.2580    5.8271    0.0000 C   0  0
   16.5369    6.2406    0.0000 C   0  0
   15.8159    5.8271    0.0000 C   0  0
   15.0948    6.2406    0.0000 C   0  0
   14.3737    5.8271    0.0000 C   0  0
   13.6527    6.2406    0.0000 C   0  0
   12.9316    5.8271    0.0000 C   0  0
   12.2106    6.2406    0.0000 C   0  0
   11.4895    5.8271    0.0000 C   0  0
   10.7685    6.2406    0.0000 C   0  0
   10.0474    5.8271    0.0000 C   0  0
    9.3263    6.2406    0.0000 C   0  0
    8.6053    5.8271    0.0000 C   0  0
    7.8842    6.2406    0.0000 C   0  0
    7.1632    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7211    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2405    7.3681    0.0000 C   0  0
   15.5194    6.9561    0.0000 C   0  0
   14.7984    7.3681    0.0000 C   0  0
   14.0773    6.9561    0.0000 C   0  0
   13.3562    7.3681    0.0000 C   0  0
   12.6352    6.9561    0.0000 C   0  0
   11.9141    7.3681    0.0000 C   0  0
   11.1931    6.9561    0.0000 C   0  0
   10.4720    7.3681    0.0000 C   0  0
    9.7510    6.9561    0.0000 C   0  0
    9.0299    7.3681    0.0000 C   0  0
    8.3088    6.9561    0.0000 C   0  0
    7.5878    7.3681    0.0000 C   0  0
    6.8667    6.9561    0.0000 C   0  0
    6.1457    7.3681    0.0000 C   0  0
   20.4026   10.0179    0.0000 C   0  0
   19.6815    9.6048    0.0000 C   0  0
   18.9605   10.0179    0.0000 C   0  0
   18.2394    9.6048    0.0000 C   0  0
   17.5183   10.0179    0.0000 C   0  0
   16.7973    9.6048    0.0000 C   0  0
   16.0762   10.0179    0.0000 C   0  0
   15.3552    9.6048    0.0000 C   0  0
   14.6341    9.6048    0.0000 C   0  0
   13.9131   10.0179    0.0000 C   0  0
   13.1920    9.6048    0.0000 C   0  0
   12.4709    9.6048    0.0000 C   0  0
   11.7499   10.0179    0.0000 C   0  0
   11.0288    9.6048    0.0000 C   0  0
   10.3078    9.6048    0.0000 C   0  0
    9.5867   10.0179    0.0000 C   0  0
    8.8657    9.6048    0.0000 C   0  0
    8.1446   10.0179    0.0000 C   0  0
    7.4236    9.6048    0.0000 C   0  0
    6.7025   10.0179    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011052

> <Synonyms>
LMGL03011052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23754

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8489    7.3730    0.0000 C   0  0
   19.1317    6.9602    0.0000 C   0  0  1  0  0  0
   18.4149    7.3730    0.0000 C   0  0
   17.6977    6.9602    0.0000 O   0  0
   16.9809    7.3730    0.0000 C   0  0
   16.9809    8.2017    0.0000 O   0  0
   18.7174    6.2432    0.0000 O   0  0
   18.0004    5.8288    0.0000 C   0  0
   18.0004    5.0000    0.0000 O   0  0
   17.2836    6.2432    0.0000 C   0  0
   16.2639    6.9602    0.0000 C   0  0
   19.8489    8.2010    0.0000 O   0  0
   20.4343    8.7865    0.0000 C   0  0
   20.4343    9.6144    0.0000 C   0  0
   21.1513    8.3724    0.0000 O   0  0
   16.5611    5.8288    0.0000 C   0  0
   15.8385    6.2432    0.0000 C   0  0
   15.1160    5.8288    0.0000 C   0  0
   14.3934    6.2432    0.0000 C   0  0
   13.6708    5.8288    0.0000 C   0  0
   12.9482    6.2432    0.0000 C   0  0
   12.2257    5.8288    0.0000 C   0  0
   11.5031    6.2432    0.0000 C   0  0
   10.7805    5.8288    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6128    6.2432    0.0000 C   0  0
    7.8903    5.8288    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8288    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8288    0.0000 C   0  0
   15.5415    7.3730    0.0000 C   0  0
   14.8189    6.9602    0.0000 C   0  0
   14.0963    7.3730    0.0000 C   0  0
   13.3738    6.9602    0.0000 C   0  0
   12.6512    7.3730    0.0000 C   0  0
   11.9286    6.9602    0.0000 C   0  0
   11.2061    7.3730    0.0000 C   0  0
   10.4835    7.3730    0.0000 C   0  0
    9.7609    6.9602    0.0000 C   0  0
    9.0384    7.3730    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8706    6.9602    0.0000 C   0  0
    6.1481    7.3730    0.0000 C   0  0
    5.4255    6.9602    0.0000 C   0  0
   19.7123   10.0284    0.0000 C   0  0
   18.9897    9.6145    0.0000 C   0  0
   18.2672   10.0284    0.0000 C   0  0
   17.5446    9.6145    0.0000 C   0  0
   16.8220   10.0284    0.0000 C   0  0
   16.0994    9.6145    0.0000 C   0  0
   15.3769   10.0284    0.0000 C   0  0
   14.6543    9.6145    0.0000 C   0  0
   13.9317    9.6145    0.0000 C   0  0
   13.2092   10.0284    0.0000 C   0  0
   12.4866    9.6145    0.0000 C   0  0
   11.7640    9.6145    0.0000 C   0  0
   11.0415   10.0284    0.0000 C   0  0
   10.3189    9.6145    0.0000 C   0  0
    9.5963    9.6145    0.0000 C   0  0
    8.8738   10.0284    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4286   10.0284    0.0000 C   0  0
    6.7061    9.6145    0.0000 C   0  0
    5.9835   10.0284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011053

> <Synonyms>
LMGL03011053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011053

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23755

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5432    7.3928    0.0000 C   0  0
   18.8201    6.9765    0.0000 C   0  0  1  0  0  0
   18.0973    7.3928    0.0000 C   0  0
   17.3742    6.9765    0.0000 O   0  0
   16.6514    7.3928    0.0000 C   0  0
   16.6514    8.2283    0.0000 O   0  0
   18.4023    6.2535    0.0000 O   0  0
   17.6794    5.8357    0.0000 C   0  0
   17.6794    5.0000    0.0000 O   0  0
   16.9566    6.2535    0.0000 C   0  0
   15.9285    6.9765    0.0000 C   0  0
   19.5432    8.2276    0.0000 O   0  0
   20.1335    8.8179    0.0000 C   0  0
   20.1335    9.6527    0.0000 C   0  0
   20.8565    8.4004    0.0000 O   0  0
   16.2281    5.8357    0.0000 C   0  0
   15.4995    6.2535    0.0000 C   0  0
   14.7710    5.8357    0.0000 C   0  0
   14.0424    6.2535    0.0000 C   0  0
   13.3138    5.8357    0.0000 C   0  0
   12.5852    6.2535    0.0000 C   0  0
   11.8567    5.8357    0.0000 C   0  0
   11.1281    5.8357    0.0000 C   0  0
   10.3995    6.2535    0.0000 C   0  0
    9.6710    5.8357    0.0000 C   0  0
    8.9424    5.8357    0.0000 C   0  0
    8.2138    6.2535    0.0000 C   0  0
    7.4852    5.8357    0.0000 C   0  0
    6.7567    5.8357    0.0000 C   0  0
    6.0281    6.2535    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   15.2000    7.3928    0.0000 C   0  0
   14.4714    6.9765    0.0000 C   0  0
   13.7429    7.3928    0.0000 C   0  0
   13.0143    6.9765    0.0000 C   0  0
   12.2857    7.3928    0.0000 C   0  0
   11.5572    6.9765    0.0000 C   0  0
   10.8286    7.3928    0.0000 C   0  0
   10.1000    7.3928    0.0000 C   0  0
    9.3714    6.9765    0.0000 C   0  0
    8.6429    7.3928    0.0000 C   0  0
    7.9143    7.3928    0.0000 C   0  0
    7.1857    6.9765    0.0000 C   0  0
    6.4571    7.3928    0.0000 C   0  0
    5.7286    6.9765    0.0000 C   0  0
    5.0000    7.3928    0.0000 C   0  0
   19.4055   10.0702    0.0000 C   0  0
   18.6769    9.6528    0.0000 C   0  0
   17.9484   10.0702    0.0000 C   0  0
   17.2198    9.6528    0.0000 C   0  0
   16.4912   10.0702    0.0000 C   0  0
   15.7626    9.6528    0.0000 C   0  0
   15.0341   10.0702    0.0000 C   0  0
   14.3055    9.6528    0.0000 C   0  0
   13.5769    9.6528    0.0000 C   0  0
   12.8483   10.0702    0.0000 C   0  0
   12.1198    9.6528    0.0000 C   0  0
   11.3912    9.6528    0.0000 C   0  0
   10.6626   10.0702    0.0000 C   0  0
    9.9341    9.6528    0.0000 C   0  0
    9.2055    9.6528    0.0000 C   0  0
    8.4769   10.0702    0.0000 C   0  0
    7.7483    9.6528    0.0000 C   0  0
    7.0198   10.0702    0.0000 C   0  0
    6.2912    9.6528    0.0000 C   0  0
    5.5626   10.0702    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011054

> <Synonyms>
LMGL03011054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011054

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23756

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1766    7.3778    0.0000 C   0  0
   19.4580    6.9641    0.0000 C   0  0  1  0  0  0
   18.7397    7.3778    0.0000 C   0  0
   18.0211    6.9641    0.0000 O   0  0
   17.3028    7.3778    0.0000 C   0  0
   17.3028    8.2082    0.0000 O   0  0
   19.0428    6.2457    0.0000 O   0  0
   18.3244    5.8305    0.0000 C   0  0
   18.3244    5.0000    0.0000 O   0  0
   17.6061    6.2457    0.0000 C   0  0
   16.5844    6.9641    0.0000 C   0  0
   20.1766    8.2075    0.0000 O   0  0
   20.7632    8.7941    0.0000 C   0  0
   20.7632    9.6238    0.0000 C   0  0
   21.4817    8.3792    0.0000 O   0  0
   16.8822    5.8305    0.0000 C   0  0
   16.1582    6.2457    0.0000 C   0  0
   15.4341    5.8305    0.0000 C   0  0
   14.7101    6.2457    0.0000 C   0  0
   13.9861    5.8305    0.0000 C   0  0
   13.2620    6.2457    0.0000 C   0  0
   12.5380    5.8305    0.0000 C   0  0
   11.8140    5.8305    0.0000 C   0  0
   11.0899    6.2457    0.0000 C   0  0
   10.3659    5.8305    0.0000 C   0  0
    9.6419    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1938    5.8305    0.0000 C   0  0
    7.4698    6.2457    0.0000 C   0  0
    6.7457    5.8305    0.0000 C   0  0
    6.0217    6.2457    0.0000 C   0  0
   15.8605    7.3778    0.0000 C   0  0
   15.1365    6.9641    0.0000 C   0  0
   14.4124    7.3778    0.0000 C   0  0
   13.6884    6.9641    0.0000 C   0  0
   12.9644    7.3778    0.0000 C   0  0
   12.2403    6.9641    0.0000 C   0  0
   11.5163    7.3778    0.0000 C   0  0
   10.7923    6.9641    0.0000 C   0  0
   10.0682    7.3778    0.0000 C   0  0
    9.3442    6.9641    0.0000 C   0  0
    8.6202    7.3778    0.0000 C   0  0
    7.8961    6.9641    0.0000 C   0  0
    7.1721    7.3778    0.0000 C   0  0
    6.4481    6.9641    0.0000 C   0  0
    5.7240    7.3778    0.0000 C   0  0
    5.0000    6.9641    0.0000 C   0  0
   20.0398   10.0386    0.0000 C   0  0
   19.3158    9.6239    0.0000 C   0  0
   18.5917   10.0386    0.0000 C   0  0
   17.8677    9.6239    0.0000 C   0  0
   17.1437   10.0386    0.0000 C   0  0
   16.4196    9.6239    0.0000 C   0  0
   15.6956   10.0386    0.0000 C   0  0
   14.9716    9.6239    0.0000 C   0  0
   14.2475    9.6239    0.0000 C   0  0
   13.5235   10.0386    0.0000 C   0  0
   12.7994    9.6239    0.0000 C   0  0
   12.0754    9.6239    0.0000 C   0  0
   11.3514   10.0386    0.0000 C   0  0
   10.6273    9.6239    0.0000 C   0  0
    9.9033    9.6239    0.0000 C   0  0
    9.1793   10.0386    0.0000 C   0  0
    8.4552    9.6239    0.0000 C   0  0
    7.7312   10.0386    0.0000 C   0  0
    7.0072    9.6239    0.0000 C   0  0
    6.2831   10.0386    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011055

> <Synonyms>
LMGL03011055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011055

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23757

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1764    7.3778    0.0000 C   0  0
   19.4578    6.9641    0.0000 C   0  0  1  0  0  0
   18.7396    7.3778    0.0000 C   0  0
   18.0210    6.9641    0.0000 O   0  0
   17.3027    7.3778    0.0000 C   0  0
   17.3027    8.2081    0.0000 O   0  0
   19.0426    6.2457    0.0000 O   0  0
   18.3242    5.8305    0.0000 C   0  0
   18.3242    5.0000    0.0000 O   0  0
   17.6060    6.2457    0.0000 C   0  0
   16.5843    6.9641    0.0000 C   0  0
   20.1764    8.2074    0.0000 O   0  0
   20.7630    8.7941    0.0000 C   0  0
   20.7630    9.6237    0.0000 C   0  0
   21.4815    8.3792    0.0000 O   0  0
   16.8820    5.8305    0.0000 C   0  0
   16.1580    6.2457    0.0000 C   0  0
   15.4340    5.8305    0.0000 C   0  0
   14.7100    6.2457    0.0000 C   0  0
   13.9859    5.8305    0.0000 C   0  0
   13.2619    6.2457    0.0000 C   0  0
   12.5379    5.8305    0.0000 C   0  0
   11.8139    5.8305    0.0000 C   0  0
   11.0898    6.2457    0.0000 C   0  0
   10.3658    5.8305    0.0000 C   0  0
    9.6418    6.2457    0.0000 C   0  0
    8.9178    5.8305    0.0000 C   0  0
    8.1937    6.2457    0.0000 C   0  0
    7.4697    5.8305    0.0000 C   0  0
    6.7457    6.2457    0.0000 C   0  0
    6.0217    5.8305    0.0000 C   0  0
   15.8604    7.3778    0.0000 C   0  0
   15.1363    6.9641    0.0000 C   0  0
   14.4123    7.3778    0.0000 C   0  0
   13.6883    6.9641    0.0000 C   0  0
   12.9643    7.3778    0.0000 C   0  0
   12.2402    6.9641    0.0000 C   0  0
   11.5162    7.3778    0.0000 C   0  0
   10.7922    7.3778    0.0000 C   0  0
   10.0682    6.9641    0.0000 C   0  0
    9.3441    7.3778    0.0000 C   0  0
    8.6201    6.9641    0.0000 C   0  0
    7.8961    7.3778    0.0000 C   0  0
    7.1721    6.9641    0.0000 C   0  0
    6.4480    7.3778    0.0000 C   0  0
    5.7240    6.9641    0.0000 C   0  0
    5.0000    7.3778    0.0000 C   0  0
   20.0396   10.0385    0.0000 C   0  0
   19.3156    9.6238    0.0000 C   0  0
   18.5915   10.0385    0.0000 C   0  0
   17.8675    9.6238    0.0000 C   0  0
   17.1435   10.0385    0.0000 C   0  0
   16.4195    9.6238    0.0000 C   0  0
   15.6954   10.0385    0.0000 C   0  0
   14.9714    9.6238    0.0000 C   0  0
   14.2474    9.6238    0.0000 C   0  0
   13.5234   10.0385    0.0000 C   0  0
   12.7993    9.6238    0.0000 C   0  0
   12.0753    9.6238    0.0000 C   0  0
   11.3513   10.0385    0.0000 C   0  0
   10.6273    9.6238    0.0000 C   0  0
    9.9032    9.6238    0.0000 C   0  0
    9.1792   10.0385    0.0000 C   0  0
    8.4552    9.6238    0.0000 C   0  0
    7.7312   10.0385    0.0000 C   0  0
    7.0072    9.6238    0.0000 C   0  0
    6.2831   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011056

> <Synonyms>
LMGL03011056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011056

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23758

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5405    7.3683    0.0000 C   0  0
   19.8248    6.9563    0.0000 C   0  0  1  0  0  0
   19.1093    7.3683    0.0000 C   0  0
   18.3936    6.9563    0.0000 O   0  0
   17.6782    7.3683    0.0000 C   0  0
   17.6782    8.1953    0.0000 O   0  0
   19.4112    6.2407    0.0000 O   0  0
   18.6957    5.8272    0.0000 C   0  0
   18.6957    5.0000    0.0000 O   0  0
   17.9803    6.2407    0.0000 C   0  0
   16.9627    6.9563    0.0000 C   0  0
   20.5405    8.1946    0.0000 O   0  0
   21.1247    8.7789    0.0000 C   0  0
   21.1247    9.6052    0.0000 C   0  0
   21.8403    8.3657    0.0000 O   0  0
   17.2592    5.8272    0.0000 C   0  0
   16.5381    6.2407    0.0000 C   0  0
   15.8170    5.8272    0.0000 C   0  0
   15.0958    6.2407    0.0000 C   0  0
   14.3747    5.8272    0.0000 C   0  0
   13.6536    6.2407    0.0000 C   0  0
   12.9324    5.8272    0.0000 C   0  0
   12.2113    6.2407    0.0000 C   0  0
   11.4902    5.8272    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2407    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6057    6.2407    0.0000 C   0  0
    7.8845    5.8272    0.0000 C   0  0
    7.1634    6.2407    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2407    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   16.2416    7.3683    0.0000 C   0  0
   15.5205    6.9563    0.0000 C   0  0
   14.7994    7.3683    0.0000 C   0  0
   14.0782    6.9563    0.0000 C   0  0
   13.3571    7.3683    0.0000 C   0  0
   12.6360    6.9563    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1937    6.9563    0.0000 C   0  0
   10.4726    7.3683    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5881    7.3683    0.0000 C   0  0
    6.8669    6.9563    0.0000 C   0  0
   20.4042   10.0184    0.0000 C   0  0
   19.6830    9.6053    0.0000 C   0  0
   18.9619   10.0184    0.0000 C   0  0
   18.2408    9.6053    0.0000 C   0  0
   17.5196   10.0184    0.0000 C   0  0
   16.7985    9.6053    0.0000 C   0  0
   16.0774   10.0184    0.0000 C   0  0
   15.3562    9.6053    0.0000 C   0  0
   14.6351   10.0184    0.0000 C   0  0
   13.9140    9.6053    0.0000 C   0  0
   13.1929   10.0184    0.0000 C   0  0
   12.4717   10.0184    0.0000 C   0  0
   11.7506    9.6053    0.0000 C   0  0
   11.0295   10.0184    0.0000 C   0  0
   10.3083   10.0184    0.0000 C   0  0
    9.5872    9.6053    0.0000 C   0  0
    8.8661   10.0184    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
    7.4238   10.0184    0.0000 C   0  0
    6.7027    9.6053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011057

> <Synonyms>
LMGL03011057

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011057

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23759

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5403    7.3683    0.0000 C   0  0
   19.8246    6.9562    0.0000 C   0  0  1  0  0  0
   19.1091    7.3683    0.0000 C   0  0
   18.3934    6.9562    0.0000 O   0  0
   17.6780    7.3683    0.0000 C   0  0
   17.6780    8.1953    0.0000 O   0  0
   19.4110    6.2407    0.0000 O   0  0
   18.6955    5.8272    0.0000 C   0  0
   18.6955    5.0000    0.0000 O   0  0
   17.9801    6.2407    0.0000 C   0  0
   16.9625    6.9562    0.0000 C   0  0
   20.5403    8.1946    0.0000 O   0  0
   21.1245    8.7789    0.0000 C   0  0
   21.1245    9.6052    0.0000 C   0  0
   21.8401    8.3656    0.0000 O   0  0
   17.2591    5.8272    0.0000 C   0  0
   16.5379    6.2407    0.0000 C   0  0
   15.8168    5.8272    0.0000 C   0  0
   15.0957    6.2407    0.0000 C   0  0
   14.3746    5.8272    0.0000 C   0  0
   13.6535    6.2407    0.0000 C   0  0
   12.9323    5.8272    0.0000 C   0  0
   12.2112    6.2407    0.0000 C   0  0
   11.4901    5.8272    0.0000 C   0  0
   10.7690    6.2407    0.0000 C   0  0
   10.0479    5.8272    0.0000 C   0  0
    9.3267    6.2407    0.0000 C   0  0
    8.6056    5.8272    0.0000 C   0  0
    7.8845    6.2407    0.0000 C   0  0
    7.1634    5.8272    0.0000 C   0  0
    6.4422    6.2407    0.0000 C   0  0
    5.7211    5.8272    0.0000 C   0  0
    5.0000    6.2407    0.0000 C   0  0
   16.2415    7.3683    0.0000 C   0  0
   15.5204    6.9562    0.0000 C   0  0
   14.7992    7.3683    0.0000 C   0  0
   14.0781    6.9562    0.0000 C   0  0
   13.3570    7.3683    0.0000 C   0  0
   12.6359    6.9562    0.0000 C   0  0
   11.9148    7.3683    0.0000 C   0  0
   11.1936    7.3683    0.0000 C   0  0
   10.4725    6.9562    0.0000 C   0  0
    9.7514    7.3683    0.0000 C   0  0
    9.0303    6.9562    0.0000 C   0  0
    8.3091    7.3683    0.0000 C   0  0
    7.5880    6.9562    0.0000 C   0  0
    6.8669    7.3683    0.0000 C   0  0
   20.4040   10.0183    0.0000 C   0  0
   19.6828    9.6053    0.0000 C   0  0
   18.9617   10.0183    0.0000 C   0  0
   18.2406    9.6053    0.0000 C   0  0
   17.5195   10.0183    0.0000 C   0  0
   16.7983    9.6053    0.0000 C   0  0
   16.0772   10.0183    0.0000 C   0  0
   15.3561    9.6053    0.0000 C   0  0
   14.6350   10.0183    0.0000 C   0  0
   13.9139    9.6053    0.0000 C   0  0
   13.1927   10.0183    0.0000 C   0  0
   12.4716   10.0183    0.0000 C   0  0
   11.7505    9.6053    0.0000 C   0  0
   11.0294   10.0183    0.0000 C   0  0
   10.3083   10.0183    0.0000 C   0  0
    9.5871    9.6053    0.0000 C   0  0
    8.8660   10.0183    0.0000 C   0  0
    8.1449    9.6053    0.0000 C   0  0
    7.4238   10.0183    0.0000 C   0  0
    6.7026    9.6053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011058

> <Synonyms>
LMGL03011058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011058

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23760

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.7901    7.3636    0.0000 C   0  0
   19.0758    6.9524    0.0000 C   0  0  1  0  0  0
   18.3618    7.3636    0.0000 C   0  0
   17.6474    6.9524    0.0000 O   0  0
   16.9334    7.3636    0.0000 C   0  0
   16.9334    8.1890    0.0000 O   0  0
   18.6630    6.2383    0.0000 O   0  0
   17.9489    5.8256    0.0000 C   0  0
   17.9489    5.0000    0.0000 O   0  0
   17.2349    6.2383    0.0000 C   0  0
   16.2193    6.9524    0.0000 C   0  0
   19.7901    8.1883    0.0000 O   0  0
   20.3731    8.7715    0.0000 C   0  0
   20.3731    9.5961    0.0000 C   0  0
   21.0873    8.3590    0.0000 O   0  0
   16.5153    5.8256    0.0000 C   0  0
   15.7956    6.2383    0.0000 C   0  0
   15.0759    5.8256    0.0000 C   0  0
   14.3562    6.2383    0.0000 C   0  0
   13.6365    5.8256    0.0000 C   0  0
   12.9168    6.2383    0.0000 C   0  0
   12.1971    5.8256    0.0000 C   0  0
   11.4774    6.2383    0.0000 C   0  0
   10.7577    5.8256    0.0000 C   0  0
   10.0379    6.2383    0.0000 C   0  0
    9.3182    5.8256    0.0000 C   0  0
    8.5985    6.2383    0.0000 C   0  0
    7.8788    5.8256    0.0000 C   0  0
    7.1591    6.2383    0.0000 C   0  0
    6.4394    5.8256    0.0000 C   0  0
    5.7197    6.2383    0.0000 C   0  0
    5.0000    5.8256    0.0000 C   0  0
   15.4997    7.3636    0.0000 C   0  0
   14.7800    6.9524    0.0000 C   0  0
   14.0603    7.3636    0.0000 C   0  0
   13.3406    6.9524    0.0000 C   0  0
   12.6209    7.3636    0.0000 C   0  0
   11.9012    6.9524    0.0000 C   0  0
   11.1815    7.3636    0.0000 C   0  0
   10.4618    6.9524    0.0000 C   0  0
    9.7421    7.3636    0.0000 C   0  0
    9.0224    6.9524    0.0000 C   0  0
    8.3027    7.3636    0.0000 C   0  0
    7.5829    6.9524    0.0000 C   0  0
    6.8632    7.3636    0.0000 C   0  0
    6.1435    6.9524    0.0000 C   0  0
    5.4238    7.3636    0.0000 C   0  0
   19.6540   10.0085    0.0000 C   0  0
   18.9343    9.5962    0.0000 C   0  0
   18.2146   10.0085    0.0000 C   0  0
   17.4949    9.5962    0.0000 C   0  0
   16.7752   10.0085    0.0000 C   0  0
   16.0555    9.5962    0.0000 C   0  0
   15.3358   10.0085    0.0000 C   0  0
   14.6161    9.5962    0.0000 C   0  0
   13.8964   10.0085    0.0000 C   0  0
   13.1767    9.5962    0.0000 C   0  0
   12.4570   10.0085    0.0000 C   0  0
   11.7373   10.0085    0.0000 C   0  0
   11.0175    9.5962    0.0000 C   0  0
   10.2978   10.0085    0.0000 C   0  0
    9.5781   10.0085    0.0000 C   0  0
    8.8584    9.5962    0.0000 C   0  0
    8.1387   10.0085    0.0000 C   0  0
    7.4190    9.5962    0.0000 C   0  0
    6.6993   10.0085    0.0000 C   0  0
    5.9796    9.5962    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011059

> <Synonyms>
LMGL03011059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011059

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23761

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4843    7.3831    0.0000 C   0  0
   18.7641    6.9684    0.0000 C   0  0  1  0  0  0
   18.0442    7.3831    0.0000 C   0  0
   17.3240    6.9684    0.0000 O   0  0
   16.6042    7.3831    0.0000 C   0  0
   16.6042    8.2152    0.0000 O   0  0
   18.3480    6.2485    0.0000 O   0  0
   17.6280    5.8323    0.0000 C   0  0
   17.6280    5.0000    0.0000 O   0  0
   16.9081    6.2485    0.0000 C   0  0
   15.8842    6.9684    0.0000 C   0  0
   19.4843    8.2145    0.0000 O   0  0
   20.0721    8.8024    0.0000 C   0  0
   20.0721    9.6339    0.0000 C   0  0
   20.7922    8.3866    0.0000 O   0  0
   16.1826    5.8323    0.0000 C   0  0
   15.4570    6.2485    0.0000 C   0  0
   14.7314    5.8323    0.0000 C   0  0
   14.0057    6.2485    0.0000 C   0  0
   13.2801    5.8323    0.0000 C   0  0
   12.5545    6.2485    0.0000 C   0  0
   11.8289    5.8323    0.0000 C   0  0
   11.1033    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    5.8323    0.0000 C   0  0
    8.2008    6.2485    0.0000 C   0  0
    7.4752    5.8323    0.0000 C   0  0
    6.7495    5.8323    0.0000 C   0  0
    6.0239    6.2485    0.0000 C   0  0
    5.2983    5.8323    0.0000 C   0  0
   15.1587    7.3831    0.0000 C   0  0
   14.4331    6.9684    0.0000 C   0  0
   13.7074    7.3831    0.0000 C   0  0
   12.9818    6.9684    0.0000 C   0  0
   12.2562    7.3831    0.0000 C   0  0
   11.5306    6.9684    0.0000 C   0  0
   10.8050    7.3831    0.0000 C   0  0
   10.0793    7.3831    0.0000 C   0  0
    9.3537    6.9684    0.0000 C   0  0
    8.6281    7.3831    0.0000 C   0  0
    7.9025    6.9684    0.0000 C   0  0
    7.1769    7.3831    0.0000 C   0  0
    6.4512    6.9684    0.0000 C   0  0
    5.7256    7.3831    0.0000 C   0  0
    5.0000    6.9684    0.0000 C   0  0
   19.3471   10.0496    0.0000 C   0  0
   18.6215    9.6340    0.0000 C   0  0
   17.8959   10.0496    0.0000 C   0  0
   17.1702    9.6340    0.0000 C   0  0
   16.4446   10.0496    0.0000 C   0  0
   15.7190    9.6340    0.0000 C   0  0
   14.9934   10.0496    0.0000 C   0  0
   14.2678    9.6340    0.0000 C   0  0
   13.5422   10.0496    0.0000 C   0  0
   12.8165    9.6340    0.0000 C   0  0
   12.0909   10.0496    0.0000 C   0  0
   11.3653   10.0496    0.0000 C   0  0
   10.6397    9.6340    0.0000 C   0  0
    9.9141   10.0496    0.0000 C   0  0
    9.1884   10.0496    0.0000 C   0  0
    8.4628    9.6340    0.0000 C   0  0
    7.7372   10.0496    0.0000 C   0  0
    7.0116    9.6340    0.0000 C   0  0
    6.2860   10.0496    0.0000 C   0  0
    5.5603    9.6340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011060

> <Synonyms>
LMGL03011060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011060

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23762

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.4841    7.3830    0.0000 C   0  0
   18.7639    6.9684    0.0000 C   0  0  1  0  0  0
   18.0440    7.3830    0.0000 C   0  0
   17.3239    6.9684    0.0000 O   0  0
   16.6040    7.3830    0.0000 C   0  0
   16.6040    8.2152    0.0000 O   0  0
   18.3478    6.2485    0.0000 O   0  0
   17.6278    5.8323    0.0000 C   0  0
   17.6278    5.0000    0.0000 O   0  0
   16.9080    6.2485    0.0000 C   0  0
   15.8840    6.9684    0.0000 C   0  0
   19.4841    8.2144    0.0000 O   0  0
   20.0719    8.8024    0.0000 C   0  0
   20.0719    9.6338    0.0000 C   0  0
   20.7920    8.3866    0.0000 O   0  0
   16.1824    5.8323    0.0000 C   0  0
   15.4568    6.2485    0.0000 C   0  0
   14.7312    5.8323    0.0000 C   0  0
   14.0056    6.2485    0.0000 C   0  0
   13.2800    5.8323    0.0000 C   0  0
   12.5544    6.2485    0.0000 C   0  0
   11.8288    5.8323    0.0000 C   0  0
   11.1032    5.8323    0.0000 C   0  0
   10.3776    6.2485    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    5.8323    0.0000 C   0  0
    8.2007    6.2485    0.0000 C   0  0
    7.4751    5.8323    0.0000 C   0  0
    6.7495    6.2485    0.0000 C   0  0
    6.0239    5.8323    0.0000 C   0  0
    5.2983    6.2485    0.0000 C   0  0
   15.1585    7.3830    0.0000 C   0  0
   14.4329    6.9684    0.0000 C   0  0
   13.7073    7.3830    0.0000 C   0  0
   12.9817    6.9684    0.0000 C   0  0
   12.2561    7.3830    0.0000 C   0  0
   11.5305    6.9684    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    7.3830    0.0000 C   0  0
    9.3537    6.9684    0.0000 C   0  0
    8.6280    7.3830    0.0000 C   0  0
    7.9024    7.3830    0.0000 C   0  0
    7.1768    6.9684    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   19.3469   10.0495    0.0000 C   0  0
   18.6213    9.6339    0.0000 C   0  0
   17.8957   10.0495    0.0000 C   0  0
   17.1701    9.6339    0.0000 C   0  0
   16.4445   10.0495    0.0000 C   0  0
   15.7189    9.6339    0.0000 C   0  0
   14.9933   10.0495    0.0000 C   0  0
   14.2676    9.6339    0.0000 C   0  0
   13.5420   10.0495    0.0000 C   0  0
   12.8164    9.6339    0.0000 C   0  0
   12.0908   10.0495    0.0000 C   0  0
   11.3652   10.0495    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0495    0.0000 C   0  0
    9.1884   10.0495    0.0000 C   0  0
    8.4628    9.6339    0.0000 C   0  0
    7.7372   10.0495    0.0000 C   0  0
    7.0116    9.6339    0.0000 C   0  0
    6.2859   10.0495    0.0000 C   0  0
    5.5603    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011061

> <Synonyms>
LMGL03011061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011061

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23763

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1162    7.3684    0.0000 C   0  0
   19.4005    6.9563    0.0000 C   0  0  1  0  0  0
   18.6850    7.3684    0.0000 C   0  0
   17.9693    6.9563    0.0000 O   0  0
   17.2539    7.3684    0.0000 C   0  0
   17.2539    8.1954    0.0000 O   0  0
   18.9869    6.2408    0.0000 O   0  0
   18.2714    5.8272    0.0000 C   0  0
   18.2714    5.0000    0.0000 O   0  0
   17.5559    6.2408    0.0000 C   0  0
   16.5383    6.9563    0.0000 C   0  0
   20.1162    8.1947    0.0000 O   0  0
   20.7005    8.7790    0.0000 C   0  0
   20.7005    9.6053    0.0000 C   0  0
   21.4161    8.3658    0.0000 O   0  0
   16.8349    5.8272    0.0000 C   0  0
   16.1137    6.2408    0.0000 C   0  0
   15.3926    5.8272    0.0000 C   0  0
   14.6714    6.2408    0.0000 C   0  0
   13.9503    5.8272    0.0000 C   0  0
   13.2291    6.2408    0.0000 C   0  0
   12.5080    5.8272    0.0000 C   0  0
   11.7868    5.8272    0.0000 C   0  0
   11.0657    6.2408    0.0000 C   0  0
   10.3445    5.8272    0.0000 C   0  0
    9.6234    6.2408    0.0000 C   0  0
    8.9022    5.8272    0.0000 C   0  0
    8.1811    6.2408    0.0000 C   0  0
    7.4599    5.8272    0.0000 C   0  0
    6.7388    6.2408    0.0000 C   0  0
    6.0176    5.8272    0.0000 C   0  0
   15.8173    7.3684    0.0000 C   0  0
   15.0961    6.9563    0.0000 C   0  0
   14.3750    7.3684    0.0000 C   0  0
   13.6538    6.9563    0.0000 C   0  0
   12.9327    7.3684    0.0000 C   0  0
   12.2115    6.9563    0.0000 C   0  0
   11.4904    7.3684    0.0000 C   0  0
   10.7692    6.9563    0.0000 C   0  0
   10.0481    7.3684    0.0000 C   0  0
    9.3269    6.9563    0.0000 C   0  0
    8.6058    7.3684    0.0000 C   0  0
    7.8846    6.9563    0.0000 C   0  0
    7.1635    7.3684    0.0000 C   0  0
    6.4423    6.9563    0.0000 C   0  0
    5.7211    7.3684    0.0000 C   0  0
    5.0000    6.9563    0.0000 C   0  0
   19.9799   10.0185    0.0000 C   0  0
   19.2588    9.6054    0.0000 C   0  0
   18.5376   10.0185    0.0000 C   0  0
   17.8165    9.6054    0.0000 C   0  0
   17.0953   10.0185    0.0000 C   0  0
   16.3741    9.6054    0.0000 C   0  0
   15.6530   10.0185    0.0000 C   0  0
   14.9318    9.6054    0.0000 C   0  0
   14.2107   10.0185    0.0000 C   0  0
   13.4895    9.6054    0.0000 C   0  0
   12.7684   10.0185    0.0000 C   0  0
   12.0472   10.0185    0.0000 C   0  0
   11.3261    9.6054    0.0000 C   0  0
   10.6049   10.0185    0.0000 C   0  0
    9.8838   10.0185    0.0000 C   0  0
    9.1626    9.6054    0.0000 C   0  0
    8.4415   10.0185    0.0000 C   0  0
    7.7203    9.6054    0.0000 C   0  0
    6.9992   10.0185    0.0000 C   0  0
    6.2780    9.6054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011062

> <Synonyms>
LMGL03011062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011062

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23764

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5714    7.3730    0.0000 C   0  0
   19.8542    6.9602    0.0000 C   0  0  1  0  0  0
   19.1374    7.3730    0.0000 C   0  0
   18.4202    6.9602    0.0000 O   0  0
   17.7034    7.3730    0.0000 C   0  0
   17.7034    8.2017    0.0000 O   0  0
   19.4399    6.2432    0.0000 O   0  0
   18.7229    5.8288    0.0000 C   0  0
   18.7229    5.0000    0.0000 O   0  0
   18.0061    6.2432    0.0000 C   0  0
   16.9864    6.9602    0.0000 C   0  0
   20.5714    8.2010    0.0000 O   0  0
   21.1567    8.7864    0.0000 C   0  0
   21.1567    9.6144    0.0000 C   0  0
   21.8738    8.3724    0.0000 O   0  0
   17.2836    5.8288    0.0000 C   0  0
   16.5610    6.2432    0.0000 C   0  0
   15.8385    5.8288    0.0000 C   0  0
   15.1159    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6708    6.2432    0.0000 C   0  0
   12.9482    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7805    6.2432    0.0000 C   0  0
   10.0580    5.8288    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6128    5.8288    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2640    7.3730    0.0000 C   0  0
   15.5414    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0963    6.9602    0.0000 C   0  0
   13.3737    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2060    6.9602    0.0000 C   0  0
   10.4835    7.3730    0.0000 C   0  0
    9.7609    6.9602    0.0000 C   0  0
    9.0383    7.3730    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8706    6.9602    0.0000 C   0  0
   20.4348   10.0283    0.0000 C   0  0
   19.7122    9.6145    0.0000 C   0  0
   18.9897   10.0283    0.0000 C   0  0
   18.2671    9.6145    0.0000 C   0  0
   17.5445   10.0283    0.0000 C   0  0
   16.8220   10.0283    0.0000 C   0  0
   16.0994    9.6145    0.0000 C   0  0
   15.3768   10.0283    0.0000 C   0  0
   14.6543   10.0283    0.0000 C   0  0
   13.9317    9.6145    0.0000 C   0  0
   13.2091   10.0283    0.0000 C   0  0
   12.4866   10.0283    0.0000 C   0  0
   11.7640    9.6145    0.0000 C   0  0
   11.0414   10.0283    0.0000 C   0  0
   10.3189   10.0283    0.0000 C   0  0
    9.5963    9.6145    0.0000 C   0  0
    8.8737   10.0283    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4286   10.0283    0.0000 C   0  0
    6.7061    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011063

> <Synonyms>
LMGL03011063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011063

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23765

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.8809    7.3782    0.0000 C   0  0
   19.1622    6.9644    0.0000 C   0  0  1  0  0  0
   18.4438    7.3782    0.0000 C   0  0
   17.7252    6.9644    0.0000 O   0  0
   17.0068    7.3782    0.0000 C   0  0
   17.0068    8.2086    0.0000 O   0  0
   18.7470    6.2459    0.0000 O   0  0
   18.0285    5.8306    0.0000 C   0  0
   18.0285    5.0000    0.0000 O   0  0
   17.3101    6.2459    0.0000 C   0  0
   16.2883    6.9644    0.0000 C   0  0
   19.8809    8.2079    0.0000 O   0  0
   20.4676    8.7946    0.0000 C   0  0
   20.4676    9.6244    0.0000 C   0  0
   21.1862    8.3797    0.0000 O   0  0
   16.5861    5.8306    0.0000 C   0  0
   15.8619    6.2459    0.0000 C   0  0
   15.1378    5.8306    0.0000 C   0  0
   14.4137    6.2459    0.0000 C   0  0
   13.6895    5.8306    0.0000 C   0  0
   12.9654    6.2459    0.0000 C   0  0
   12.2413    5.8306    0.0000 C   0  0
   11.5172    6.2459    0.0000 C   0  0
   10.7930    5.8306    0.0000 C   0  0
   10.0689    6.2459    0.0000 C   0  0
    9.3448    5.8306    0.0000 C   0  0
    8.6206    6.2459    0.0000 C   0  0
    7.8965    5.8306    0.0000 C   0  0
    7.1724    6.2459    0.0000 C   0  0
    6.4483    5.8306    0.0000 C   0  0
    5.7241    6.2459    0.0000 C   0  0
    5.0000    5.8306    0.0000 C   0  0
   15.5642    7.3782    0.0000 C   0  0
   14.8401    6.9644    0.0000 C   0  0
   14.1160    7.3782    0.0000 C   0  0
   13.3918    6.9644    0.0000 C   0  0
   12.6677    7.3782    0.0000 C   0  0
   11.9436    6.9644    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4953    7.3782    0.0000 C   0  0
    9.7712    6.9644    0.0000 C   0  0
    9.0471    7.3782    0.0000 C   0  0
    8.3229    6.9644    0.0000 C   0  0
    7.5988    7.3782    0.0000 C   0  0
    6.8747    6.9644    0.0000 C   0  0
    6.1506    7.3782    0.0000 C   0  0
   19.7441   10.0392    0.0000 C   0  0
   19.0199    9.6245    0.0000 C   0  0
   18.2958   10.0392    0.0000 C   0  0
   17.5717    9.6245    0.0000 C   0  0
   16.8475   10.0392    0.0000 C   0  0
   16.1234   10.0392    0.0000 C   0  0
   15.3993    9.6245    0.0000 C   0  0
   14.6752   10.0392    0.0000 C   0  0
   13.9510   10.0392    0.0000 C   0  0
   13.2269    9.6245    0.0000 C   0  0
   12.5028   10.0392    0.0000 C   0  0
   11.7786   10.0392    0.0000 C   0  0
   11.0545    9.6245    0.0000 C   0  0
   10.3304   10.0392    0.0000 C   0  0
    9.6063   10.0392    0.0000 C   0  0
    8.8821    9.6245    0.0000 C   0  0
    8.1580   10.0392    0.0000 C   0  0
    7.4339    9.6245    0.0000 C   0  0
    6.7097   10.0392    0.0000 C   0  0
    5.9856    9.6245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011064

> <Synonyms>
LMGL03011064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011064

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23766

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5139    7.3879    0.0000 C   0  0
   18.7922    6.9725    0.0000 C   0  0  1  0  0  0
   18.0709    7.3879    0.0000 C   0  0
   17.3492    6.9725    0.0000 O   0  0
   16.6279    7.3879    0.0000 C   0  0
   16.6279    8.2218    0.0000 O   0  0
   18.3753    6.2510    0.0000 O   0  0
   17.6538    5.8340    0.0000 C   0  0
   17.6538    5.0000    0.0000 O   0  0
   16.9325    6.2510    0.0000 C   0  0
   15.9064    6.9725    0.0000 C   0  0
   19.5139    8.2211    0.0000 O   0  0
   20.1029    8.8102    0.0000 C   0  0
   20.1029    9.6434    0.0000 C   0  0
   20.8245    8.3936    0.0000 O   0  0
   16.2055    5.8340    0.0000 C   0  0
   15.4784    6.2510    0.0000 C   0  0
   14.7513    5.8340    0.0000 C   0  0
   14.0242    6.2510    0.0000 C   0  0
   13.2971    5.8340    0.0000 C   0  0
   12.5700    6.2510    0.0000 C   0  0
   11.8428    5.8340    0.0000 C   0  0
   11.1157    5.8340    0.0000 C   0  0
   10.3886    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.1794    7.3879    0.0000 C   0  0
   14.4523    6.9725    0.0000 C   0  0
   13.7252    7.3879    0.0000 C   0  0
   12.9981    6.9725    0.0000 C   0  0
   12.2710    7.3879    0.0000 C   0  0
   11.5439    6.9725    0.0000 C   0  0
   10.8168    7.3879    0.0000 C   0  0
   10.0897    6.9725    0.0000 C   0  0
    9.3626    7.3879    0.0000 C   0  0
    8.6355    6.9725    0.0000 C   0  0
    7.9084    7.3879    0.0000 C   0  0
    7.1813    6.9725    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9725    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3764   10.0599    0.0000 C   0  0
   18.6493    9.6435    0.0000 C   0  0
   17.9222   10.0599    0.0000 C   0  0
   17.1951    9.6435    0.0000 C   0  0
   16.4680   10.0599    0.0000 C   0  0
   15.7409   10.0599    0.0000 C   0  0
   15.0138    9.6435    0.0000 C   0  0
   14.2867   10.0599    0.0000 C   0  0
   13.5596   10.0599    0.0000 C   0  0
   12.8325    9.6435    0.0000 C   0  0
   12.1054   10.0599    0.0000 C   0  0
   11.3783   10.0599    0.0000 C   0  0
   10.6512    9.6435    0.0000 C   0  0
    9.9241   10.0599    0.0000 C   0  0
    9.1970   10.0599    0.0000 C   0  0
    8.4699    9.6435    0.0000 C   0  0
    7.7428   10.0599    0.0000 C   0  0
    7.0157    9.6435    0.0000 C   0  0
    6.2886   10.0599    0.0000 C   0  0
    5.5615    9.6435    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011065

> <Synonyms>
LMGL03011065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011065

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23767

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5137    7.3879    0.0000 C   0  0
   18.7920    6.9724    0.0000 C   0  0  1  0  0  0
   18.0707    7.3879    0.0000 C   0  0
   17.3491    6.9724    0.0000 O   0  0
   16.6277    7.3879    0.0000 C   0  0
   16.6277    8.2217    0.0000 O   0  0
   18.3751    6.2510    0.0000 O   0  0
   17.6536    5.8340    0.0000 C   0  0
   17.6536    5.0000    0.0000 O   0  0
   16.9323    6.2510    0.0000 C   0  0
   15.9063    6.9724    0.0000 C   0  0
   19.5137    8.2210    0.0000 O   0  0
   20.1027    8.8102    0.0000 C   0  0
   20.1027    9.6433    0.0000 C   0  0
   20.8243    8.3935    0.0000 O   0  0
   16.2053    5.8340    0.0000 C   0  0
   15.4782    6.2510    0.0000 C   0  0
   14.7511    5.8340    0.0000 C   0  0
   14.0240    6.2510    0.0000 C   0  0
   13.2969    5.8340    0.0000 C   0  0
   12.5698    6.2510    0.0000 C   0  0
   11.8428    5.8340    0.0000 C   0  0
   11.1157    5.8340    0.0000 C   0  0
   10.3886    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    6.2510    0.0000 C   0  0
    6.0260    5.8340    0.0000 C   0  0
    5.2989    6.2510    0.0000 C   0  0
   15.1793    7.3879    0.0000 C   0  0
   14.4522    6.9724    0.0000 C   0  0
   13.7251    7.3879    0.0000 C   0  0
   12.9980    6.9724    0.0000 C   0  0
   12.2709    7.3879    0.0000 C   0  0
   11.5438    6.9724    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0897    7.3879    0.0000 C   0  0
    9.3626    6.9724    0.0000 C   0  0
    8.6355    7.3879    0.0000 C   0  0
    7.9084    6.9724    0.0000 C   0  0
    7.1813    7.3879    0.0000 C   0  0
    6.4542    6.9724    0.0000 C   0  0
    5.7271    7.3879    0.0000 C   0  0
    5.0000    6.9724    0.0000 C   0  0
   19.3762   10.0599    0.0000 C   0  0
   18.6492    9.6434    0.0000 C   0  0
   17.9221   10.0599    0.0000 C   0  0
   17.1950    9.6434    0.0000 C   0  0
   16.4679   10.0599    0.0000 C   0  0
   15.7408   10.0599    0.0000 C   0  0
   15.0137    9.6434    0.0000 C   0  0
   14.2866   10.0599    0.0000 C   0  0
   13.5595   10.0599    0.0000 C   0  0
   12.8324    9.6434    0.0000 C   0  0
   12.1053   10.0599    0.0000 C   0  0
   11.3782   10.0599    0.0000 C   0  0
   10.6511    9.6434    0.0000 C   0  0
    9.9240   10.0599    0.0000 C   0  0
    9.1969   10.0599    0.0000 C   0  0
    8.4698    9.6434    0.0000 C   0  0
    7.7428   10.0599    0.0000 C   0  0
    7.0157    9.6434    0.0000 C   0  0
    6.2886   10.0599    0.0000 C   0  0
    5.5615    9.6434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011066

> <Synonyms>
LMGL03011066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011066

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23768

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5135    7.3879    0.0000 C   0  0
   18.7919    6.9724    0.0000 C   0  0  1  0  0  0
   18.0705    7.3879    0.0000 C   0  0
   17.3489    6.9724    0.0000 O   0  0
   16.6276    7.3879    0.0000 C   0  0
   16.6276    8.2217    0.0000 O   0  0
   18.3749    6.2510    0.0000 O   0  0
   17.6535    5.8340    0.0000 C   0  0
   17.6535    5.0000    0.0000 O   0  0
   16.9321    6.2510    0.0000 C   0  0
   15.9061    6.9724    0.0000 C   0  0
   19.5135    8.2210    0.0000 O   0  0
   20.1025    8.8101    0.0000 C   0  0
   20.1025    9.6432    0.0000 C   0  0
   20.8241    8.3935    0.0000 O   0  0
   16.2052    5.8340    0.0000 C   0  0
   15.4781    6.2510    0.0000 C   0  0
   14.7510    5.8340    0.0000 C   0  0
   14.0239    6.2510    0.0000 C   0  0
   13.2968    5.8340    0.0000 C   0  0
   12.5697    6.2510    0.0000 C   0  0
   11.8427    5.8340    0.0000 C   0  0
   11.1156    5.8340    0.0000 C   0  0
   10.3885    6.2510    0.0000 C   0  0
    9.6614    5.8340    0.0000 C   0  0
    8.9343    6.2510    0.0000 C   0  0
    8.2072    5.8340    0.0000 C   0  0
    7.4802    6.2510    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.1792    7.3879    0.0000 C   0  0
   14.4521    6.9724    0.0000 C   0  0
   13.7250    7.3879    0.0000 C   0  0
   12.9979    6.9724    0.0000 C   0  0
   12.2708    7.3879    0.0000 C   0  0
   11.5437    6.9724    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0896    7.3879    0.0000 C   0  0
    9.3625    6.9724    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9083    7.3879    0.0000 C   0  0
    7.1812    6.9724    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9724    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3760   10.0598    0.0000 C   0  0
   18.6490    9.6433    0.0000 C   0  0
   17.9219   10.0598    0.0000 C   0  0
   17.1948    9.6433    0.0000 C   0  0
   16.4677   10.0598    0.0000 C   0  0
   15.7406   10.0598    0.0000 C   0  0
   15.0135    9.6433    0.0000 C   0  0
   14.2865   10.0598    0.0000 C   0  0
   13.5594   10.0598    0.0000 C   0  0
   12.8323    9.6433    0.0000 C   0  0
   12.1052   10.0598    0.0000 C   0  0
   11.3781   10.0598    0.0000 C   0  0
   10.6511    9.6433    0.0000 C   0  0
    9.9240   10.0598    0.0000 C   0  0
    9.1969   10.0598    0.0000 C   0  0
    8.4698    9.6433    0.0000 C   0  0
    7.7427   10.0598    0.0000 C   0  0
    7.0156    9.6433    0.0000 C   0  0
    6.2886   10.0598    0.0000 C   0  0
    5.5615    9.6433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011067

> <Synonyms>
LMGL03011067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011067

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23769

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1463    7.3731    0.0000 C   0  0
   19.4291    6.9602    0.0000 C   0  0  1  0  0  0
   18.7122    7.3731    0.0000 C   0  0
   17.9951    6.9602    0.0000 O   0  0
   17.2782    7.3731    0.0000 C   0  0
   17.2782    8.2018    0.0000 O   0  0
   19.0147    6.2432    0.0000 O   0  0
   18.2978    5.8289    0.0000 C   0  0
   18.2978    5.0000    0.0000 O   0  0
   17.5809    6.2432    0.0000 C   0  0
   16.5612    6.9602    0.0000 C   0  0
   20.1463    8.2010    0.0000 O   0  0
   20.7317    8.7865    0.0000 C   0  0
   20.7317    9.6145    0.0000 C   0  0
   21.4487    8.3725    0.0000 O   0  0
   16.8584    5.8289    0.0000 C   0  0
   16.1358    6.2432    0.0000 C   0  0
   15.4132    5.8289    0.0000 C   0  0
   14.6907    6.2432    0.0000 C   0  0
   13.9681    5.8289    0.0000 C   0  0
   13.2455    6.2432    0.0000 C   0  0
   12.5229    5.8289    0.0000 C   0  0
   11.8003    6.2432    0.0000 C   0  0
   11.0777    5.8289    0.0000 C   0  0
   10.3552    6.2432    0.0000 C   0  0
    9.6326    5.8289    0.0000 C   0  0
    8.9100    6.2432    0.0000 C   0  0
    8.1874    5.8289    0.0000 C   0  0
    7.4648    6.2432    0.0000 C   0  0
    6.7422    5.8289    0.0000 C   0  0
    6.0196    6.2432    0.0000 C   0  0
   15.8388    7.3731    0.0000 C   0  0
   15.1162    6.9602    0.0000 C   0  0
   14.3936    7.3731    0.0000 C   0  0
   13.6710    6.9602    0.0000 C   0  0
   12.9484    7.3731    0.0000 C   0  0
   12.2258    6.9602    0.0000 C   0  0
   11.5033    7.3731    0.0000 C   0  0
   10.7807    6.9602    0.0000 C   0  0
   10.0581    7.3731    0.0000 C   0  0
    9.3355    6.9602    0.0000 C   0  0
    8.6129    7.3731    0.0000 C   0  0
    7.8903    6.9602    0.0000 C   0  0
    7.1678    7.3731    0.0000 C   0  0
    6.4452    6.9602    0.0000 C   0  0
    5.7226    7.3731    0.0000 C   0  0
    5.0000    6.9602    0.0000 C   0  0
   20.0097   10.0285    0.0000 C   0  0
   19.2871    9.6146    0.0000 C   0  0
   18.5645   10.0285    0.0000 C   0  0
   17.8419    9.6146    0.0000 C   0  0
   17.1193   10.0285    0.0000 C   0  0
   16.3968   10.0285    0.0000 C   0  0
   15.6742    9.6146    0.0000 C   0  0
   14.9516   10.0285    0.0000 C   0  0
   14.2290   10.0285    0.0000 C   0  0
   13.5064    9.6146    0.0000 C   0  0
   12.7838   10.0285    0.0000 C   0  0
   12.0613   10.0285    0.0000 C   0  0
   11.3387    9.6146    0.0000 C   0  0
   10.6161   10.0285    0.0000 C   0  0
    9.8935   10.0285    0.0000 C   0  0
    9.1709    9.6146    0.0000 C   0  0
    8.4483   10.0285    0.0000 C   0  0
    7.7257    9.6146    0.0000 C   0  0
    7.0032   10.0285    0.0000 C   0  0
    6.2806    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011068

> <Synonyms>
LMGL03011068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23770

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.8811    7.3782    0.0000 C   0  0
   19.1624    6.9644    0.0000 C   0  0  1  0  0  0
   18.4440    7.3782    0.0000 C   0  0
   17.7253    6.9644    0.0000 O   0  0
   17.0069    7.3782    0.0000 C   0  0
   17.0069    8.2086    0.0000 O   0  0
   18.7471    6.2459    0.0000 O   0  0
   18.0286    5.8306    0.0000 C   0  0
   18.0286    5.0000    0.0000 O   0  0
   17.3102    6.2459    0.0000 C   0  0
   16.2884    6.9644    0.0000 C   0  0
   19.8811    8.2079    0.0000 O   0  0
   20.4677    8.7947    0.0000 C   0  0
   20.4677    9.6244    0.0000 C   0  0
   21.1863    8.3797    0.0000 O   0  0
   16.5862    5.8306    0.0000 C   0  0
   15.8620    6.2459    0.0000 C   0  0
   15.1379    5.8306    0.0000 C   0  0
   14.4138    6.2459    0.0000 C   0  0
   13.6896    5.8306    0.0000 C   0  0
   12.9655    6.2459    0.0000 C   0  0
   12.2414    5.8306    0.0000 C   0  0
   11.5172    6.2459    0.0000 C   0  0
   10.7931    5.8306    0.0000 C   0  0
   10.0689    6.2459    0.0000 C   0  0
    9.3448    5.8306    0.0000 C   0  0
    8.6207    6.2459    0.0000 C   0  0
    7.8965    5.8306    0.0000 C   0  0
    7.1724    6.2459    0.0000 C   0  0
    6.4483    5.8306    0.0000 C   0  0
    5.7241    6.2459    0.0000 C   0  0
    5.0000    5.8306    0.0000 C   0  0
   15.5643    7.3782    0.0000 C   0  0
   14.8402    6.9644    0.0000 C   0  0
   14.1161    7.3782    0.0000 C   0  0
   13.3919    6.9644    0.0000 C   0  0
   12.6678    7.3782    0.0000 C   0  0
   11.9437    6.9644    0.0000 C   0  0
   11.2195    7.3782    0.0000 C   0  0
   10.4954    6.9644    0.0000 C   0  0
    9.7712    7.3782    0.0000 C   0  0
    9.0471    6.9644    0.0000 C   0  0
    8.3230    7.3782    0.0000 C   0  0
    7.5988    6.9644    0.0000 C   0  0
    6.8747    7.3782    0.0000 C   0  0
    6.1506    6.9644    0.0000 C   0  0
   19.7442   10.0393    0.0000 C   0  0
   19.0201    9.6245    0.0000 C   0  0
   18.2959   10.0393    0.0000 C   0  0
   17.5718    9.6245    0.0000 C   0  0
   16.8477   10.0393    0.0000 C   0  0
   16.1235   10.0393    0.0000 C   0  0
   15.3994    9.6245    0.0000 C   0  0
   14.6753   10.0393    0.0000 C   0  0
   13.9511   10.0393    0.0000 C   0  0
   13.2270    9.6245    0.0000 C   0  0
   12.5028   10.0393    0.0000 C   0  0
   11.7787   10.0393    0.0000 C   0  0
   11.0546    9.6245    0.0000 C   0  0
   10.3304   10.0393    0.0000 C   0  0
    9.6063   10.0393    0.0000 C   0  0
    8.8822    9.6245    0.0000 C   0  0
    8.1580   10.0393    0.0000 C   0  0
    7.4339   10.0393    0.0000 C   0  0
    6.7098    9.6245    0.0000 C   0  0
    5.9856   10.0393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011069

> <Synonyms>
LMGL03011069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011069

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23771

> <Molecular_Formula>
C60H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.79894

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2772    7.3984    0.0000 C   0  0
   18.5523    6.9811    0.0000 C   0  0  1  0  0  0
   17.8278    7.3984    0.0000 C   0  0
   17.1030    6.9811    0.0000 O   0  0
   16.3785    7.3984    0.0000 C   0  0
   16.3785    8.2359    0.0000 O   0  0
   18.1335    6.2565    0.0000 O   0  0
   17.4089    5.8377    0.0000 C   0  0
   17.4089    5.0000    0.0000 O   0  0
   16.6844    6.2565    0.0000 C   0  0
   15.6539    6.9811    0.0000 C   0  0
   19.2772    8.2352    0.0000 O   0  0
   19.8688    8.8269    0.0000 C   0  0
   19.8688    9.6637    0.0000 C   0  0
   20.5935    8.4084    0.0000 O   0  0
   15.9543    5.8377    0.0000 C   0  0
   15.2240    6.2565    0.0000 C   0  0
   14.4937    5.8377    0.0000 C   0  0
   13.7634    6.2565    0.0000 C   0  0
   13.0331    5.8377    0.0000 C   0  0
   12.3028    6.2565    0.0000 C   0  0
   11.5726    5.8377    0.0000 C   0  0
   10.8423    5.8377    0.0000 C   0  0
   10.1120    6.2565    0.0000 C   0  0
    9.3817    5.8377    0.0000 C   0  0
    8.6514    5.8377    0.0000 C   0  0
    7.9211    6.2565    0.0000 C   0  0
    7.1909    5.8377    0.0000 C   0  0
    6.4606    5.8377    0.0000 C   0  0
    5.7303    6.2565    0.0000 C   0  0
    5.0000    5.8377    0.0000 C   0  0
   14.9237    7.3984    0.0000 C   0  0
   14.1935    6.9811    0.0000 C   0  0
   13.4632    7.3984    0.0000 C   0  0
   12.7329    6.9811    0.0000 C   0  0
   12.0026    7.3984    0.0000 C   0  0
   11.2723    6.9811    0.0000 C   0  0
   10.5420    7.3984    0.0000 C   0  0
    9.8118    7.3984    0.0000 C   0  0
    9.0815    6.9811    0.0000 C   0  0
    8.3512    7.3984    0.0000 C   0  0
    7.6209    6.9811    0.0000 C   0  0
    6.8906    7.3984    0.0000 C   0  0
    6.1603    6.9811    0.0000 C   0  0
    5.4301    7.3984    0.0000 C   0  0
   19.1391   10.0821    0.0000 C   0  0
   18.4088    9.6638    0.0000 C   0  0
   17.6785   10.0821    0.0000 C   0  0
   16.9483    9.6638    0.0000 C   0  0
   16.2180   10.0821    0.0000 C   0  0
   15.4877   10.0821    0.0000 C   0  0
   14.7574    9.6638    0.0000 C   0  0
   14.0271   10.0821    0.0000 C   0  0
   13.2968   10.0821    0.0000 C   0  0
   12.5666    9.6638    0.0000 C   0  0
   11.8363   10.0821    0.0000 C   0  0
   11.1060   10.0821    0.0000 C   0  0
   10.3757    9.6638    0.0000 C   0  0
    9.6454   10.0821    0.0000 C   0  0
    8.9151   10.0821    0.0000 C   0  0
    8.1848    9.6638    0.0000 C   0  0
    7.4546   10.0821    0.0000 C   0  0
    6.7243   10.0821    0.0000 C   0  0
    5.9940    9.6638    0.0000 C   0  0
    5.2637   10.0821    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011070

> <Synonyms>
LMGL03011070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011070

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23772

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5138    7.3879    0.0000 C   0  0
   18.7922    6.9725    0.0000 C   0  0  1  0  0  0
   18.0708    7.3879    0.0000 C   0  0
   17.3492    6.9725    0.0000 O   0  0
   16.6278    7.3879    0.0000 C   0  0
   16.6278    8.2218    0.0000 O   0  0
   18.3752    6.2510    0.0000 O   0  0
   17.6538    5.8340    0.0000 C   0  0
   17.6538    5.0000    0.0000 O   0  0
   16.9324    6.2510    0.0000 C   0  0
   15.9064    6.9725    0.0000 C   0  0
   19.5138    8.2211    0.0000 O   0  0
   20.1029    8.8102    0.0000 C   0  0
   20.1029    9.6433    0.0000 C   0  0
   20.8244    8.3935    0.0000 O   0  0
   16.2054    5.8340    0.0000 C   0  0
   15.4783    6.2510    0.0000 C   0  0
   14.7512    5.8340    0.0000 C   0  0
   14.0241    6.2510    0.0000 C   0  0
   13.2970    5.8340    0.0000 C   0  0
   12.5699    6.2510    0.0000 C   0  0
   11.8428    5.8340    0.0000 C   0  0
   11.1157    5.8340    0.0000 C   0  0
   10.3886    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    6.2510    0.0000 C   0  0
    6.0260    5.8340    0.0000 C   0  0
    5.2989    6.2510    0.0000 C   0  0
   15.1794    7.3879    0.0000 C   0  0
   14.4523    6.9725    0.0000 C   0  0
   13.7252    7.3879    0.0000 C   0  0
   12.9981    6.9725    0.0000 C   0  0
   12.2710    7.3879    0.0000 C   0  0
   11.5439    6.9725    0.0000 C   0  0
   10.8168    7.3879    0.0000 C   0  0
   10.0897    6.9725    0.0000 C   0  0
    9.3626    7.3879    0.0000 C   0  0
    8.6355    6.9725    0.0000 C   0  0
    7.9084    7.3879    0.0000 C   0  0
    7.1813    6.9725    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9725    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3764   10.0599    0.0000 C   0  0
   18.6493    9.6434    0.0000 C   0  0
   17.9222   10.0599    0.0000 C   0  0
   17.1951    9.6434    0.0000 C   0  0
   16.4680   10.0599    0.0000 C   0  0
   15.7409   10.0599    0.0000 C   0  0
   15.0138    9.6434    0.0000 C   0  0
   14.2867   10.0599    0.0000 C   0  0
   13.5596   10.0599    0.0000 C   0  0
   12.8325    9.6434    0.0000 C   0  0
   12.1054   10.0599    0.0000 C   0  0
   11.3783   10.0599    0.0000 C   0  0
   10.6512    9.6434    0.0000 C   0  0
    9.9241   10.0599    0.0000 C   0  0
    9.1970   10.0599    0.0000 C   0  0
    8.4699    9.6434    0.0000 C   0  0
    7.7428   10.0599    0.0000 C   0  0
    7.0157   10.0599    0.0000 C   0  0
    6.2886    9.6434    0.0000 C   0  0
    5.5615   10.0599    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011071

> <Synonyms>
LMGL03011071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23773

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5136    7.3879    0.0000 C   0  0
   18.7920    6.9724    0.0000 C   0  0  1  0  0  0
   18.0706    7.3879    0.0000 C   0  0
   17.3490    6.9724    0.0000 O   0  0
   16.6277    7.3879    0.0000 C   0  0
   16.6277    8.2217    0.0000 O   0  0
   18.3750    6.2510    0.0000 O   0  0
   17.6536    5.8340    0.0000 C   0  0
   17.6536    5.0000    0.0000 O   0  0
   16.9322    6.2510    0.0000 C   0  0
   15.9062    6.9724    0.0000 C   0  0
   19.5136    8.2210    0.0000 O   0  0
   20.1027    8.8102    0.0000 C   0  0
   20.1027    9.6433    0.0000 C   0  0
   20.8242    8.3935    0.0000 O   0  0
   16.2053    5.8340    0.0000 C   0  0
   15.4782    6.2510    0.0000 C   0  0
   14.7511    5.8340    0.0000 C   0  0
   14.0240    6.2510    0.0000 C   0  0
   13.2969    5.8340    0.0000 C   0  0
   12.5698    6.2510    0.0000 C   0  0
   11.8427    5.8340    0.0000 C   0  0
   11.1156    5.8340    0.0000 C   0  0
   10.3885    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    6.2510    0.0000 C   0  0
    8.2073    5.8340    0.0000 C   0  0
    7.4802    6.2510    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.1793    7.3879    0.0000 C   0  0
   14.4522    6.9724    0.0000 C   0  0
   13.7251    7.3879    0.0000 C   0  0
   12.9980    6.9724    0.0000 C   0  0
   12.2709    7.3879    0.0000 C   0  0
   11.5438    6.9724    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0896    7.3879    0.0000 C   0  0
    9.3625    6.9724    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9084    6.9724    0.0000 C   0  0
    7.1813    7.3879    0.0000 C   0  0
    6.4542    6.9724    0.0000 C   0  0
    5.7271    7.3879    0.0000 C   0  0
    5.0000    6.9724    0.0000 C   0  0
   19.3762   10.0598    0.0000 C   0  0
   18.6491    9.6434    0.0000 C   0  0
   17.9220   10.0598    0.0000 C   0  0
   17.1949    9.6434    0.0000 C   0  0
   16.4678   10.0598    0.0000 C   0  0
   15.7407   10.0598    0.0000 C   0  0
   15.0136    9.6434    0.0000 C   0  0
   14.2866   10.0598    0.0000 C   0  0
   13.5595   10.0598    0.0000 C   0  0
   12.8324    9.6434    0.0000 C   0  0
   12.1053   10.0598    0.0000 C   0  0
   11.3782   10.0598    0.0000 C   0  0
   10.6511    9.6434    0.0000 C   0  0
    9.9240   10.0598    0.0000 C   0  0
    9.1969   10.0598    0.0000 C   0  0
    8.4698    9.6434    0.0000 C   0  0
    7.7427   10.0598    0.0000 C   0  0
    7.0157   10.0598    0.0000 C   0  0
    6.2886    9.6434    0.0000 C   0  0
    5.5615   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011072

> <Synonyms>
LMGL03011072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011072

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23774

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5134    7.3879    0.0000 C   0  0
   18.7918    6.9724    0.0000 C   0  0  1  0  0  0
   18.0705    7.3879    0.0000 C   0  0
   17.3488    6.9724    0.0000 O   0  0
   16.6275    7.3879    0.0000 C   0  0
   16.6275    8.2217    0.0000 O   0  0
   18.3748    6.2510    0.0000 O   0  0
   17.6534    5.8340    0.0000 C   0  0
   17.6534    5.0000    0.0000 O   0  0
   16.9321    6.2510    0.0000 C   0  0
   15.9061    6.9724    0.0000 C   0  0
   19.5134    8.2210    0.0000 O   0  0
   20.1025    8.8101    0.0000 C   0  0
   20.1025    9.6432    0.0000 C   0  0
   20.8240    8.3934    0.0000 O   0  0
   16.2051    5.8340    0.0000 C   0  0
   15.4780    6.2510    0.0000 C   0  0
   14.7509    5.8340    0.0000 C   0  0
   14.0239    6.2510    0.0000 C   0  0
   13.2968    5.8340    0.0000 C   0  0
   12.5697    6.2510    0.0000 C   0  0
   11.8426    5.8340    0.0000 C   0  0
   11.1155    6.2510    0.0000 C   0  0
   10.3885    5.8340    0.0000 C   0  0
    9.6614    6.2510    0.0000 C   0  0
    8.9343    5.8340    0.0000 C   0  0
    8.2072    6.2510    0.0000 C   0  0
    7.4801    5.8340    0.0000 C   0  0
    6.7531    6.2510    0.0000 C   0  0
    6.0260    5.8340    0.0000 C   0  0
    5.2989    6.2510    0.0000 C   0  0
   15.1791    7.3879    0.0000 C   0  0
   14.4520    6.9724    0.0000 C   0  0
   13.7250    7.3879    0.0000 C   0  0
   12.9979    6.9724    0.0000 C   0  0
   12.2708    7.3879    0.0000 C   0  0
   11.5437    6.9724    0.0000 C   0  0
   10.8166    7.3879    0.0000 C   0  0
   10.0896    7.3879    0.0000 C   0  0
    9.3625    6.9724    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9083    7.3879    0.0000 C   0  0
    7.1812    6.9724    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9724    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3760   10.0598    0.0000 C   0  0
   18.6489    9.6433    0.0000 C   0  0
   17.9218   10.0598    0.0000 C   0  0
   17.1947    9.6433    0.0000 C   0  0
   16.4677   10.0598    0.0000 C   0  0
   15.7406   10.0598    0.0000 C   0  0
   15.0135    9.6433    0.0000 C   0  0
   14.2864   10.0598    0.0000 C   0  0
   13.5593   10.0598    0.0000 C   0  0
   12.8323    9.6433    0.0000 C   0  0
   12.1052   10.0598    0.0000 C   0  0
   11.3781   10.0598    0.0000 C   0  0
   10.6510    9.6433    0.0000 C   0  0
    9.9239   10.0598    0.0000 C   0  0
    9.1969   10.0598    0.0000 C   0  0
    8.4698    9.6433    0.0000 C   0  0
    7.7427   10.0598    0.0000 C   0  0
    7.0156   10.0598    0.0000 C   0  0
    6.2885    9.6433    0.0000 C   0  0
    5.5615   10.0598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011073

> <Synonyms>
LMGL03011073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011073

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23775

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2773    7.3984    0.0000 C   0  0
   18.5525    6.9811    0.0000 C   0  0  1  0  0  0
   17.8280    7.3984    0.0000 C   0  0
   17.1031    6.9811    0.0000 O   0  0
   16.3786    7.3984    0.0000 C   0  0
   16.3786    8.2359    0.0000 O   0  0
   18.1337    6.2565    0.0000 O   0  0
   17.4091    5.8377    0.0000 C   0  0
   17.4091    5.0000    0.0000 O   0  0
   16.6846    6.2565    0.0000 C   0  0
   15.6540    6.9811    0.0000 C   0  0
   19.2773    8.2352    0.0000 O   0  0
   19.8689    8.8269    0.0000 C   0  0
   19.8689    9.6637    0.0000 C   0  0
   20.5936    8.4084    0.0000 O   0  0
   15.9544    5.8377    0.0000 C   0  0
   15.2241    6.2565    0.0000 C   0  0
   14.4938    5.8377    0.0000 C   0  0
   13.7635    6.2565    0.0000 C   0  0
   13.0332    5.8377    0.0000 C   0  0
   12.3029    6.2565    0.0000 C   0  0
   11.5726    5.8377    0.0000 C   0  0
   10.8423    5.8377    0.0000 C   0  0
   10.1120    6.2565    0.0000 C   0  0
    9.3817    5.8377    0.0000 C   0  0
    8.6515    5.8377    0.0000 C   0  0
    7.9212    6.2565    0.0000 C   0  0
    7.1909    5.8377    0.0000 C   0  0
    6.4606    5.8377    0.0000 C   0  0
    5.7303    6.2565    0.0000 C   0  0
    5.0000    5.8377    0.0000 C   0  0
   14.9238    7.3984    0.0000 C   0  0
   14.1936    6.9811    0.0000 C   0  0
   13.4633    7.3984    0.0000 C   0  0
   12.7330    6.9811    0.0000 C   0  0
   12.0027    7.3984    0.0000 C   0  0
   11.2724    6.9811    0.0000 C   0  0
   10.5421    7.3984    0.0000 C   0  0
    9.8118    6.9811    0.0000 C   0  0
    9.0815    7.3984    0.0000 C   0  0
    8.3512    6.9811    0.0000 C   0  0
    7.6209    7.3984    0.0000 C   0  0
    6.8906    6.9811    0.0000 C   0  0
    6.1604    7.3984    0.0000 C   0  0
    5.4301    6.9811    0.0000 C   0  0
   19.1392   10.0821    0.0000 C   0  0
   18.4090    9.6638    0.0000 C   0  0
   17.6787    9.6638    0.0000 C   0  0
   16.9484   10.0821    0.0000 C   0  0
   16.2181    9.6638    0.0000 C   0  0
   15.4878    9.6638    0.0000 C   0  0
   14.7575   10.0821    0.0000 C   0  0
   14.0272    9.6638    0.0000 C   0  0
   13.2969    9.6638    0.0000 C   0  0
   12.5666   10.0821    0.0000 C   0  0
   11.8363    9.6638    0.0000 C   0  0
   11.1060    9.6638    0.0000 C   0  0
   10.3758   10.0821    0.0000 C   0  0
    9.6455    9.6638    0.0000 C   0  0
    8.9152    9.6638    0.0000 C   0  0
    8.1849   10.0821    0.0000 C   0  0
    7.4546    9.6638    0.0000 C   0  0
    6.7243    9.6638    0.0000 C   0  0
    5.9940   10.0821    0.0000 C   0  0
    5.2637    9.6638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011074

> <Synonyms>
LMGL03011074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23776

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.2771    7.3984    0.0000 C   0  0
   18.5523    6.9811    0.0000 C   0  0  1  0  0  0
   17.8278    7.3984    0.0000 C   0  0
   17.1030    6.9811    0.0000 O   0  0
   16.3785    7.3984    0.0000 C   0  0
   16.3785    8.2359    0.0000 O   0  0
   18.1335    6.2565    0.0000 O   0  0
   17.4089    5.8377    0.0000 C   0  0
   17.4089    5.0000    0.0000 O   0  0
   16.6844    6.2565    0.0000 C   0  0
   15.6539    6.9811    0.0000 C   0  0
   19.2771    8.2351    0.0000 O   0  0
   19.8687    8.8269    0.0000 C   0  0
   19.8687    9.6637    0.0000 C   0  0
   20.5934    8.4084    0.0000 O   0  0
   15.9542    5.8377    0.0000 C   0  0
   15.2239    6.2565    0.0000 C   0  0
   14.4936    5.8377    0.0000 C   0  0
   13.7634    6.2565    0.0000 C   0  0
   13.0331    5.8377    0.0000 C   0  0
   12.3028    6.2565    0.0000 C   0  0
   11.5725    5.8377    0.0000 C   0  0
   10.8422    5.8377    0.0000 C   0  0
   10.1120    6.2565    0.0000 C   0  0
    9.3817    5.8377    0.0000 C   0  0
    8.6514    5.8377    0.0000 C   0  0
    7.9211    6.2565    0.0000 C   0  0
    7.1908    5.8377    0.0000 C   0  0
    6.4606    6.2565    0.0000 C   0  0
    5.7303    5.8377    0.0000 C   0  0
    5.0000    6.2565    0.0000 C   0  0
   14.9237    7.3984    0.0000 C   0  0
   14.1934    6.9811    0.0000 C   0  0
   13.4631    7.3984    0.0000 C   0  0
   12.7329    6.9811    0.0000 C   0  0
   12.0026    7.3984    0.0000 C   0  0
   11.2723    6.9811    0.0000 C   0  0
   10.5420    7.3984    0.0000 C   0  0
    9.8117    7.3984    0.0000 C   0  0
    9.0815    6.9811    0.0000 C   0  0
    8.3512    7.3984    0.0000 C   0  0
    7.6209    6.9811    0.0000 C   0  0
    6.8906    7.3984    0.0000 C   0  0
    6.1603    6.9811    0.0000 C   0  0
    5.4301    7.3984    0.0000 C   0  0
   19.1390   10.0820    0.0000 C   0  0
   18.4088    9.6638    0.0000 C   0  0
   17.6785    9.6638    0.0000 C   0  0
   16.9482   10.0820    0.0000 C   0  0
   16.2179    9.6638    0.0000 C   0  0
   15.4876    9.6638    0.0000 C   0  0
   14.7574   10.0820    0.0000 C   0  0
   14.0271    9.6638    0.0000 C   0  0
   13.2968    9.6638    0.0000 C   0  0
   12.5665   10.0820    0.0000 C   0  0
   11.8362    9.6638    0.0000 C   0  0
   11.1060    9.6638    0.0000 C   0  0
   10.3757   10.0820    0.0000 C   0  0
    9.6454    9.6638    0.0000 C   0  0
    8.9151    9.6638    0.0000 C   0  0
    8.1848   10.0820    0.0000 C   0  0
    7.4546    9.6638    0.0000 C   0  0
    6.7243    9.6638    0.0000 C   0  0
    5.9940   10.0820    0.0000 C   0  0
    5.2637    9.6638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011075

> <Synonyms>
LMGL03011075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011075

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23777

> <Molecular_Formula>
C59H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5138    7.3879    0.0000 C   0  0
   18.7921    6.9725    0.0000 C   0  0  1  0  0  0
   18.0708    7.3879    0.0000 C   0  0
   17.3491    6.9725    0.0000 O   0  0
   16.6278    7.3879    0.0000 C   0  0
   16.6278    8.2217    0.0000 O   0  0
   18.3751    6.2510    0.0000 O   0  0
   17.6537    5.8340    0.0000 C   0  0
   17.6537    5.0000    0.0000 O   0  0
   16.9324    6.2510    0.0000 C   0  0
   15.9063    6.9725    0.0000 C   0  0
   19.5138    8.2210    0.0000 O   0  0
   20.1028    8.8102    0.0000 C   0  0
   20.1028    9.6433    0.0000 C   0  0
   20.8243    8.3935    0.0000 O   0  0
   16.2054    5.8340    0.0000 C   0  0
   15.4783    6.2510    0.0000 C   0  0
   14.7512    5.8340    0.0000 C   0  0
   14.0241    6.2510    0.0000 C   0  0
   13.2970    5.8340    0.0000 C   0  0
   12.5699    6.2510    0.0000 C   0  0
   11.8428    5.8340    0.0000 C   0  0
   11.1157    5.8340    0.0000 C   0  0
   10.3886    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    6.2510    0.0000 C   0  0
    8.2073    5.8340    0.0000 C   0  0
    7.4802    6.2510    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.1793    7.3879    0.0000 C   0  0
   14.4523    6.9725    0.0000 C   0  0
   13.7252    7.3879    0.0000 C   0  0
   12.9981    6.9725    0.0000 C   0  0
   12.2710    7.3879    0.0000 C   0  0
   11.5439    6.9725    0.0000 C   0  0
   10.8168    7.3879    0.0000 C   0  0
   10.0897    6.9725    0.0000 C   0  0
    9.3626    7.3879    0.0000 C   0  0
    8.6355    6.9725    0.0000 C   0  0
    7.9084    7.3879    0.0000 C   0  0
    7.1813    6.9725    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9725    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3763   10.0599    0.0000 C   0  0
   18.6492    9.6434    0.0000 C   0  0
   17.9221    9.6434    0.0000 C   0  0
   17.1950   10.0599    0.0000 C   0  0
   16.4679    9.6434    0.0000 C   0  0
   15.7408    9.6434    0.0000 C   0  0
   15.0137   10.0599    0.0000 C   0  0
   14.2866    9.6434    0.0000 C   0  0
   13.5595    9.6434    0.0000 C   0  0
   12.8324   10.0599    0.0000 C   0  0
   12.1053    9.6434    0.0000 C   0  0
   11.3783    9.6434    0.0000 C   0  0
   10.6512   10.0599    0.0000 C   0  0
    9.9241    9.6434    0.0000 C   0  0
    9.1970    9.6434    0.0000 C   0  0
    8.4699   10.0599    0.0000 C   0  0
    7.7428    9.6434    0.0000 C   0  0
    7.0157    9.6434    0.0000 C   0  0
    6.2886   10.0599    0.0000 C   0  0
    5.5615    9.6434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011076

> <Synonyms>
LMGL03011076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23778

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5136    7.3879    0.0000 C   0  0
   18.7919    6.9724    0.0000 C   0  0  1  0  0  0
   18.0706    7.3879    0.0000 C   0  0
   17.3490    6.9724    0.0000 O   0  0
   16.6276    7.3879    0.0000 C   0  0
   16.6276    8.2217    0.0000 O   0  0
   18.3750    6.2510    0.0000 O   0  0
   17.6535    5.8340    0.0000 C   0  0
   17.6535    5.0000    0.0000 O   0  0
   16.9322    6.2510    0.0000 C   0  0
   15.9062    6.9724    0.0000 C   0  0
   19.5136    8.2210    0.0000 O   0  0
   20.1026    8.8101    0.0000 C   0  0
   20.1026    9.6433    0.0000 C   0  0
   20.8241    8.3935    0.0000 O   0  0
   16.2052    5.8340    0.0000 C   0  0
   15.4781    6.2510    0.0000 C   0  0
   14.7510    5.8340    0.0000 C   0  0
   14.0239    6.2510    0.0000 C   0  0
   13.2969    5.8340    0.0000 C   0  0
   12.5698    6.2510    0.0000 C   0  0
   11.8427    5.8340    0.0000 C   0  0
   11.1156    6.2510    0.0000 C   0  0
   10.3885    5.8340    0.0000 C   0  0
    9.6614    6.2510    0.0000 C   0  0
    8.9343    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    6.2510    0.0000 C   0  0
    6.0260    5.8340    0.0000 C   0  0
    5.2989    6.2510    0.0000 C   0  0
   15.1792    7.3879    0.0000 C   0  0
   14.4521    6.9724    0.0000 C   0  0
   13.7250    7.3879    0.0000 C   0  0
   12.9979    6.9724    0.0000 C   0  0
   12.2709    7.3879    0.0000 C   0  0
   11.5438    6.9724    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0896    7.3879    0.0000 C   0  0
    9.3625    6.9724    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9083    6.9724    0.0000 C   0  0
    7.1813    7.3879    0.0000 C   0  0
    6.4542    6.9724    0.0000 C   0  0
    5.7271    7.3879    0.0000 C   0  0
    5.0000    6.9724    0.0000 C   0  0
   19.3761   10.0598    0.0000 C   0  0
   18.6490    9.6434    0.0000 C   0  0
   17.9219    9.6434    0.0000 C   0  0
   17.1949   10.0598    0.0000 C   0  0
   16.4678    9.6434    0.0000 C   0  0
   15.7407    9.6434    0.0000 C   0  0
   15.0136   10.0598    0.0000 C   0  0
   14.2865    9.6434    0.0000 C   0  0
   13.5594    9.6434    0.0000 C   0  0
   12.8323   10.0598    0.0000 C   0  0
   12.1052    9.6434    0.0000 C   0  0
   11.3782    9.6434    0.0000 C   0  0
   10.6511   10.0598    0.0000 C   0  0
    9.9240    9.6434    0.0000 C   0  0
    9.1969    9.6434    0.0000 C   0  0
    8.4698   10.0598    0.0000 C   0  0
    7.7427    9.6434    0.0000 C   0  0
    7.0156    9.6434    0.0000 C   0  0
    6.2886   10.0598    0.0000 C   0  0
    5.5615    9.6434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011077

> <Synonyms>
LMGL03011077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23779

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.6077    7.4034    0.0000 C   0  0
   18.8814    6.9852    0.0000 C   0  0  1  0  0  0
   18.1554    7.4034    0.0000 C   0  0
   17.4291    6.9852    0.0000 O   0  0
   16.7031    7.4034    0.0000 C   0  0
   16.7031    8.2426    0.0000 O   0  0
   18.4617    6.2591    0.0000 O   0  0
   17.7356    5.8394    0.0000 C   0  0
   17.7356    5.0000    0.0000 O   0  0
   17.0096    6.2591    0.0000 C   0  0
   15.9769    6.9852    0.0000 C   0  0
   19.6077    8.2419    0.0000 O   0  0
   20.2006    8.8349    0.0000 C   0  0
   20.2006    9.6734    0.0000 C   0  0
   20.9268    8.4155    0.0000 O   0  0
   16.2779    5.8394    0.0000 C   0  0
   15.5461    6.2591    0.0000 C   0  0
   14.8143    5.8394    0.0000 C   0  0
   14.0825    6.2591    0.0000 C   0  0
   13.3507    5.8394    0.0000 C   0  0
   12.6189    6.2591    0.0000 C   0  0
   11.8871    5.8394    0.0000 C   0  0
   11.1553    5.8394    0.0000 C   0  0
   10.4235    6.2591    0.0000 C   0  0
    9.6917    5.8394    0.0000 C   0  0
    8.9599    5.8394    0.0000 C   0  0
    8.2281    6.2591    0.0000 C   0  0
    7.4963    5.8394    0.0000 C   0  0
    6.7645    6.2591    0.0000 C   0  0
    6.0327    5.8394    0.0000 C   0  0
   15.2452    7.4034    0.0000 C   0  0
   14.5134    6.9852    0.0000 C   0  0
   13.7816    7.4034    0.0000 C   0  0
   13.0498    6.9852    0.0000 C   0  0
   12.3180    7.4034    0.0000 C   0  0
   11.5862    6.9852    0.0000 C   0  0
   10.8544    7.4034    0.0000 C   0  0
   10.1226    7.4034    0.0000 C   0  0
    9.3908    6.9852    0.0000 C   0  0
    8.6590    7.4034    0.0000 C   0  0
    7.9272    7.4034    0.0000 C   0  0
    7.1954    6.9852    0.0000 C   0  0
    6.4636    7.4034    0.0000 C   0  0
    5.7318    6.9852    0.0000 C   0  0
    5.0000    7.4034    0.0000 C   0  0
   19.4694   10.0926    0.0000 C   0  0
   18.7376    9.6735    0.0000 C   0  0
   18.0058    9.6735    0.0000 C   0  0
   17.2740   10.0926    0.0000 C   0  0
   16.5422    9.6735    0.0000 C   0  0
   15.8104    9.6735    0.0000 C   0  0
   15.0786   10.0926    0.0000 C   0  0
   14.3468    9.6735    0.0000 C   0  0
   13.6149    9.6735    0.0000 C   0  0
   12.8831   10.0926    0.0000 C   0  0
   12.1513    9.6735    0.0000 C   0  0
   11.4195    9.6735    0.0000 C   0  0
   10.6877   10.0926    0.0000 C   0  0
    9.9559    9.6735    0.0000 C   0  0
    9.2241    9.6735    0.0000 C   0  0
    8.4923   10.0926    0.0000 C   0  0
    7.7605    9.6735    0.0000 C   0  0
    7.0287    9.6735    0.0000 C   0  0
    6.2969   10.0926    0.0000 C   0  0
    5.5651    9.6735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011078

> <Synonyms>
LMGL03011078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011078

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23780

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6650    7.3873    0.0000 C   0  0
   19.9436    6.9719    0.0000 C   0  0  1  0  0  0
   19.2224    7.3873    0.0000 C   0  0
   18.5009    6.9719    0.0000 O   0  0
   17.7798    7.3873    0.0000 C   0  0
   17.7798    8.2209    0.0000 O   0  0
   19.5267    6.2507    0.0000 O   0  0
   18.8054    5.8338    0.0000 C   0  0
   18.8054    5.0000    0.0000 O   0  0
   18.0843    6.2507    0.0000 C   0  0
   17.0585    6.9719    0.0000 C   0  0
   20.6650    8.2202    0.0000 O   0  0
   21.2539    8.8092    0.0000 C   0  0
   21.2539    9.6421    0.0000 C   0  0
   21.9753    8.3927    0.0000 O   0  0
   17.3575    5.8338    0.0000 C   0  0
   16.6306    6.2507    0.0000 C   0  0
   15.9036    5.8338    0.0000 C   0  0
   15.1767    6.2507    0.0000 C   0  0
   14.4498    5.8338    0.0000 C   0  0
   13.7229    6.2507    0.0000 C   0  0
   12.9960    5.8338    0.0000 C   0  0
   12.2691    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6345    5.8338    0.0000 C   0  0
    7.9076    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3317    7.3873    0.0000 C   0  0
   15.6048    6.9719    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1510    6.9719    0.0000 C   0  0
   13.4241    7.3873    0.0000 C   0  0
   12.6972    6.9719    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    6.9719    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9719    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   20.5276   10.0586    0.0000 C   0  0
   19.8007    9.6422    0.0000 C   0  0
   19.0738   10.0586    0.0000 C   0  0
   18.3469    9.6422    0.0000 C   0  0
   17.6200   10.0586    0.0000 C   0  0
   16.8931    9.6422    0.0000 C   0  0
   16.1661   10.0586    0.0000 C   0  0
   15.4392    9.6422    0.0000 C   0  0
   14.7123   10.0586    0.0000 C   0  0
   13.9854   10.0586    0.0000 C   0  0
   13.2585    9.6422    0.0000 C   0  0
   12.5316   10.0586    0.0000 C   0  0
   11.8047   10.0586    0.0000 C   0  0
   11.0778    9.6422    0.0000 C   0  0
   10.3509   10.0586    0.0000 C   0  0
    9.6240    9.6422    0.0000 C   0  0
    8.8970   10.0586    0.0000 C   0  0
    8.1701    9.6422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011080

> <Synonyms>
LMGL03011080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011080

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23781

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8357    7.3681    0.0000 C   0  0
   20.1200    6.9561    0.0000 C   0  0  1  0  0  0
   19.4046    7.3681    0.0000 C   0  0
   18.6890    6.9561    0.0000 O   0  0
   17.9736    7.3681    0.0000 C   0  0
   17.9736    8.1951    0.0000 O   0  0
   19.7065    6.2406    0.0000 O   0  0
   18.9910    5.8271    0.0000 C   0  0
   18.9910    5.0000    0.0000 O   0  0
   18.2757    6.2406    0.0000 C   0  0
   17.2581    6.9561    0.0000 C   0  0
   20.8357    8.1944    0.0000 O   0  0
   21.4198    8.7786    0.0000 C   0  0
   21.4198    9.6049    0.0000 C   0  0
   22.1354    8.3654    0.0000 O   0  0
   17.5547    5.8271    0.0000 C   0  0
   16.8336    6.2406    0.0000 C   0  0
   16.1125    5.8271    0.0000 C   0  0
   15.3915    6.2406    0.0000 C   0  0
   14.6704    5.8271    0.0000 C   0  0
   13.9493    6.2406    0.0000 C   0  0
   13.2282    5.8271    0.0000 C   0  0
   12.5072    6.2406    0.0000 C   0  0
   11.7861    5.8271    0.0000 C   0  0
   11.0650    5.8271    0.0000 C   0  0
   10.3440    6.2406    0.0000 C   0  0
    9.6229    5.8271    0.0000 C   0  0
    8.9018    6.2406    0.0000 C   0  0
    8.1807    5.8271    0.0000 C   0  0
    7.4597    6.2406    0.0000 C   0  0
    6.7386    5.8271    0.0000 C   0  0
    6.0175    6.2406    0.0000 C   0  0
    5.2964    5.8271    0.0000 C   0  0
   16.5372    7.3681    0.0000 C   0  0
   15.8161    6.9561    0.0000 C   0  0
   15.0950    7.3681    0.0000 C   0  0
   14.3739    6.9561    0.0000 C   0  0
   13.6529    7.3681    0.0000 C   0  0
   12.9318    6.9561    0.0000 C   0  0
   12.2107    7.3681    0.0000 C   0  0
   11.4897    6.9561    0.0000 C   0  0
   10.7686    7.3681    0.0000 C   0  0
   10.0475    6.9561    0.0000 C   0  0
    9.3264    7.3681    0.0000 C   0  0
    8.6054    6.9561    0.0000 C   0  0
    7.8843    7.3681    0.0000 C   0  0
    7.1632    6.9561    0.0000 C   0  0
    6.4421    7.3681    0.0000 C   0  0
    5.7211    6.9561    0.0000 C   0  0
    5.0000    7.3681    0.0000 C   0  0
   20.6994   10.0180    0.0000 C   0  0
   19.9783    9.6050    0.0000 C   0  0
   19.2572   10.0180    0.0000 C   0  0
   18.5361    9.6050    0.0000 C   0  0
   17.8151   10.0180    0.0000 C   0  0
   17.0940    9.6050    0.0000 C   0  0
   16.3729   10.0180    0.0000 C   0  0
   15.6518    9.6050    0.0000 C   0  0
   14.9308   10.0180    0.0000 C   0  0
   14.2097   10.0180    0.0000 C   0  0
   13.4886    9.6050    0.0000 C   0  0
   12.7676   10.0180    0.0000 C   0  0
   12.0465   10.0180    0.0000 C   0  0
   11.3254    9.6050    0.0000 C   0  0
   10.6043   10.0180    0.0000 C   0  0
    9.8833    9.6050    0.0000 C   0  0
    9.1622   10.0180    0.0000 C   0  0
    8.4411    9.6050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011081

> <Synonyms>
LMGL03011081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011081

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23782

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.5232    7.3633    0.0000 C   0  0
   20.8090    6.9521    0.0000 C   0  0  1  0  0  0
   20.0950    7.3633    0.0000 C   0  0
   19.3808    6.9521    0.0000 O   0  0
   18.6669    7.3633    0.0000 C   0  0
   18.6669    8.1886    0.0000 O   0  0
   20.3963    6.2381    0.0000 O   0  0
   19.6823    5.8255    0.0000 C   0  0
   19.6823    5.0000    0.0000 O   0  0
   18.9683    6.2381    0.0000 C   0  0
   17.9529    6.9521    0.0000 C   0  0
   21.5232    8.1879    0.0000 O   0  0
   22.1061    8.7710    0.0000 C   0  0
   22.1061    9.5955    0.0000 C   0  0
   22.8203    8.3586    0.0000 O   0  0
   18.2488    5.8255    0.0000 C   0  0
   17.5292    6.2381    0.0000 C   0  0
   16.8096    5.8255    0.0000 C   0  0
   16.0900    6.2381    0.0000 C   0  0
   15.3704    5.8255    0.0000 C   0  0
   14.6508    6.2381    0.0000 C   0  0
   13.9312    5.8255    0.0000 C   0  0
   13.2116    6.2381    0.0000 C   0  0
   12.4919    5.8255    0.0000 C   0  0
   11.7723    6.2381    0.0000 C   0  0
   11.0527    5.8255    0.0000 C   0  0
   10.3331    6.2381    0.0000 C   0  0
    9.6135    5.8255    0.0000 C   0  0
    8.8939    6.2381    0.0000 C   0  0
    8.1743    5.8255    0.0000 C   0  0
    7.4547    6.2381    0.0000 C   0  0
    6.7351    5.8255    0.0000 C   0  0
    6.0155    6.2381    0.0000 C   0  0
   17.2334    7.3633    0.0000 C   0  0
   16.5138    6.9521    0.0000 C   0  0
   15.7942    7.3633    0.0000 C   0  0
   15.0746    6.9521    0.0000 C   0  0
   14.3549    7.3633    0.0000 C   0  0
   13.6353    6.9521    0.0000 C   0  0
   12.9157    7.3633    0.0000 C   0  0
   12.1961    6.9521    0.0000 C   0  0
   11.4765    7.3633    0.0000 C   0  0
   10.7569    6.9521    0.0000 C   0  0
   10.0373    7.3633    0.0000 C   0  0
    9.3177    6.9521    0.0000 C   0  0
    8.5981    7.3633    0.0000 C   0  0
    7.8784    6.9521    0.0000 C   0  0
    7.1588    7.3633    0.0000 C   0  0
    6.4392    6.9521    0.0000 C   0  0
    5.7196    7.3633    0.0000 C   0  0
    5.0000    6.9521    0.0000 C   0  0
   21.3871   10.0078    0.0000 C   0  0
   20.6675    9.5956    0.0000 C   0  0
   19.9479   10.0078    0.0000 C   0  0
   19.2283    9.5956    0.0000 C   0  0
   18.5087   10.0078    0.0000 C   0  0
   17.7891    9.5956    0.0000 C   0  0
   17.0695   10.0078    0.0000 C   0  0
   16.3499    9.5956    0.0000 C   0  0
   15.6303   10.0078    0.0000 C   0  0
   14.9106   10.0078    0.0000 C   0  0
   14.1910    9.5956    0.0000 C   0  0
   13.4714   10.0078    0.0000 C   0  0
   12.7518   10.0078    0.0000 C   0  0
   12.0322    9.5956    0.0000 C   0  0
   11.3126   10.0078    0.0000 C   0  0
   10.5930    9.5956    0.0000 C   0  0
    9.8734   10.0078    0.0000 C   0  0
    9.1538    9.5956    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011082

> <Synonyms>
LMGL03011082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011082

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23783

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6654    7.3873    0.0000 C   0  0
   19.9439    6.9720    0.0000 C   0  0  1  0  0  0
   19.2227    7.3873    0.0000 C   0  0
   18.5012    6.9720    0.0000 O   0  0
   17.7801    7.3873    0.0000 C   0  0
   17.7801    8.2210    0.0000 O   0  0
   19.5270    6.2507    0.0000 O   0  0
   18.8057    5.8338    0.0000 C   0  0
   18.8057    5.0000    0.0000 O   0  0
   18.0846    6.2507    0.0000 C   0  0
   17.0588    6.9720    0.0000 C   0  0
   20.6654    8.2203    0.0000 O   0  0
   21.2543    8.8093    0.0000 C   0  0
   21.2543    9.6422    0.0000 C   0  0
   21.9756    8.3927    0.0000 O   0  0
   17.3577    5.8338    0.0000 C   0  0
   16.6308    6.2507    0.0000 C   0  0
   15.9039    5.8338    0.0000 C   0  0
   15.1770    6.2507    0.0000 C   0  0
   14.4500    5.8338    0.0000 C   0  0
   13.7231    6.2507    0.0000 C   0  0
   12.9962    6.2507    0.0000 C   0  0
   12.2693    5.8338    0.0000 C   0  0
   11.5423    6.2507    0.0000 C   0  0
   10.8154    6.2507    0.0000 C   0  0
   10.0885    5.8338    0.0000 C   0  0
    9.3616    6.2507    0.0000 C   0  0
    8.6346    6.2507    0.0000 C   0  0
    7.9077    5.8338    0.0000 C   0  0
    7.1808    6.2507    0.0000 C   0  0
    6.4539    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3320    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8781    7.3873    0.0000 C   0  0
   14.1512    6.9720    0.0000 C   0  0
   13.4243    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2435    7.3873    0.0000 C   0  0
   10.5166    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    6.9720    0.0000 C   0  0
    8.3358    7.3873    0.0000 C   0  0
    7.6089    6.9720    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9720    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   20.5280   10.0587    0.0000 C   0  0
   19.8010    9.6423    0.0000 C   0  0
   19.0741   10.0587    0.0000 C   0  0
   18.3472    9.6423    0.0000 C   0  0
   17.6202   10.0587    0.0000 C   0  0
   16.8933    9.6423    0.0000 C   0  0
   16.1664    9.6423    0.0000 C   0  0
   15.4395   10.0587    0.0000 C   0  0
   14.7125    9.6423    0.0000 C   0  0
   13.9856    9.6423    0.0000 C   0  0
   13.2587   10.0587    0.0000 C   0  0
   12.5318    9.6423    0.0000 C   0  0
   11.8048    9.6423    0.0000 C   0  0
   11.0779   10.0587    0.0000 C   0  0
   10.3510    9.6423    0.0000 C   0  0
    9.6241   10.0587    0.0000 C   0  0
    8.8971    9.6423    0.0000 C   0  0
    8.1702   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011083

> <Synonyms>
LMGL03011083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011083

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23784

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9437    6.9720    0.0000 C   0  0  1  0  0  0
   19.2225    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7799    7.3873    0.0000 C   0  0
   17.7799    8.2209    0.0000 O   0  0
   19.5268    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0844    6.2507    0.0000 C   0  0
   17.0586    6.9720    0.0000 C   0  0
   20.6652    8.2202    0.0000 O   0  0
   21.2541    8.8092    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9754    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9037    5.8338    0.0000 C   0  0
   15.1768    6.2507    0.0000 C   0  0
   14.4499    5.8338    0.0000 C   0  0
   13.7230    6.2507    0.0000 C   0  0
   12.9961    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3318    7.3873    0.0000 C   0  0
   15.6049    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6972    6.9720    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    7.3873    0.0000 C   0  0
    8.3357    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
    6.1550    7.3873    0.0000 C   0  0
    5.4281    6.9720    0.0000 C   0  0
   20.5277   10.0586    0.0000 C   0  0
   19.8008    9.6423    0.0000 C   0  0
   19.0739   10.0586    0.0000 C   0  0
   18.3470    9.6423    0.0000 C   0  0
   17.6201   10.0586    0.0000 C   0  0
   16.8932    9.6423    0.0000 C   0  0
   16.1662    9.6423    0.0000 C   0  0
   15.4393   10.0586    0.0000 C   0  0
   14.7124    9.6423    0.0000 C   0  0
   13.9855    9.6423    0.0000 C   0  0
   13.2586   10.0586    0.0000 C   0  0
   12.5317    9.6423    0.0000 C   0  0
   11.8047    9.6423    0.0000 C   0  0
   11.0778   10.0586    0.0000 C   0  0
   10.3509    9.6423    0.0000 C   0  0
    9.6240   10.0586    0.0000 C   0  0
    8.8971    9.6423    0.0000 C   0  0
    8.1702   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011084

> <Synonyms>
LMGL03011084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011084

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23785

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6649    7.3873    0.0000 C   0  0
   19.9435    6.9719    0.0000 C   0  0  1  0  0  0
   19.2223    7.3873    0.0000 C   0  0
   18.5009    6.9719    0.0000 O   0  0
   17.7797    7.3873    0.0000 C   0  0
   17.7797    8.2209    0.0000 O   0  0
   19.5266    6.2507    0.0000 O   0  0
   18.8054    5.8338    0.0000 C   0  0
   18.8054    5.0000    0.0000 O   0  0
   18.0842    6.2507    0.0000 C   0  0
   17.0585    6.9719    0.0000 C   0  0
   20.6649    8.2202    0.0000 O   0  0
   21.2538    8.8092    0.0000 C   0  0
   21.2538    9.6421    0.0000 C   0  0
   21.9752    8.3926    0.0000 O   0  0
   17.3574    5.8338    0.0000 C   0  0
   16.6305    6.2507    0.0000 C   0  0
   15.9036    5.8338    0.0000 C   0  0
   15.1767    6.2507    0.0000 C   0  0
   14.4498    5.8338    0.0000 C   0  0
   13.7229    6.2507    0.0000 C   0  0
   12.9960    5.8338    0.0000 C   0  0
   12.2691    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0883    6.2507    0.0000 C   0  0
    9.3614    5.8338    0.0000 C   0  0
    8.6345    6.2507    0.0000 C   0  0
    7.9076    5.8338    0.0000 C   0  0
    7.1807    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3317    7.3873    0.0000 C   0  0
   15.6048    6.9719    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1509    6.9719    0.0000 C   0  0
   13.4240    7.3873    0.0000 C   0  0
   12.6971    6.9719    0.0000 C   0  0
   11.9702    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    6.9719    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9719    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   20.5275   10.0586    0.0000 C   0  0
   19.8006    9.6422    0.0000 C   0  0
   19.0737   10.0586    0.0000 C   0  0
   18.3468    9.6422    0.0000 C   0  0
   17.6199   10.0586    0.0000 C   0  0
   16.8930    9.6422    0.0000 C   0  0
   16.1661    9.6422    0.0000 C   0  0
   15.4392   10.0586    0.0000 C   0  0
   14.7123    9.6422    0.0000 C   0  0
   13.9854    9.6422    0.0000 C   0  0
   13.2585   10.0586    0.0000 C   0  0
   12.5316    9.6422    0.0000 C   0  0
   11.8047    9.6422    0.0000 C   0  0
   11.0777   10.0586    0.0000 C   0  0
   10.3508    9.6422    0.0000 C   0  0
    9.6239   10.0586    0.0000 C   0  0
    8.8970    9.6422    0.0000 C   0  0
    8.1701   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011085

> <Synonyms>
LMGL03011085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011085

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23786

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8356    7.3681    0.0000 C   0  0
   20.1199    6.9561    0.0000 C   0  0  1  0  0  0
   19.4046    7.3681    0.0000 C   0  0
   18.6889    6.9561    0.0000 O   0  0
   17.9735    7.3681    0.0000 C   0  0
   17.9735    8.1950    0.0000 O   0  0
   19.7064    6.2406    0.0000 O   0  0
   18.9910    5.8271    0.0000 C   0  0
   18.9910    5.0000    0.0000 O   0  0
   18.2756    6.2406    0.0000 C   0  0
   17.2581    6.9561    0.0000 C   0  0
   20.8356    8.1943    0.0000 O   0  0
   21.4198    8.7786    0.0000 C   0  0
   21.4198    9.6048    0.0000 C   0  0
   22.1353    8.3654    0.0000 O   0  0
   17.5546    5.8271    0.0000 C   0  0
   16.8336    6.2406    0.0000 C   0  0
   16.1125    5.8271    0.0000 C   0  0
   15.3914    6.2406    0.0000 C   0  0
   14.6703    5.8271    0.0000 C   0  0
   13.9493    6.2406    0.0000 C   0  0
   13.2282    5.8271    0.0000 C   0  0
   12.5071    6.2406    0.0000 C   0  0
   11.7861    5.8271    0.0000 C   0  0
   11.0650    6.2406    0.0000 C   0  0
   10.3439    5.8271    0.0000 C   0  0
    9.6229    6.2406    0.0000 C   0  0
    8.9018    5.8271    0.0000 C   0  0
    8.1807    6.2406    0.0000 C   0  0
    7.4596    5.8271    0.0000 C   0  0
    6.7386    6.2406    0.0000 C   0  0
    6.0175    5.8271    0.0000 C   0  0
    5.2964    6.2406    0.0000 C   0  0
   16.5371    7.3681    0.0000 C   0  0
   15.8160    6.9561    0.0000 C   0  0
   15.0950    7.3681    0.0000 C   0  0
   14.3739    6.9561    0.0000 C   0  0
   13.6528    7.3681    0.0000 C   0  0
   12.9318    6.9561    0.0000 C   0  0
   12.2107    7.3681    0.0000 C   0  0
   11.4896    6.9561    0.0000 C   0  0
   10.7686    7.3681    0.0000 C   0  0
   10.0475    6.9561    0.0000 C   0  0
    9.3264    7.3681    0.0000 C   0  0
    8.6053    6.9561    0.0000 C   0  0
    7.8843    7.3681    0.0000 C   0  0
    7.1632    6.9561    0.0000 C   0  0
    6.4421    7.3681    0.0000 C   0  0
    5.7211    6.9561    0.0000 C   0  0
    5.0000    7.3681    0.0000 C   0  0
   20.6993   10.0179    0.0000 C   0  0
   19.9782    9.6049    0.0000 C   0  0
   19.2571   10.0179    0.0000 C   0  0
   18.5361    9.6049    0.0000 C   0  0
   17.8150   10.0179    0.0000 C   0  0
   17.0939    9.6049    0.0000 C   0  0
   16.3729    9.6049    0.0000 C   0  0
   15.6518   10.0179    0.0000 C   0  0
   14.9307    9.6049    0.0000 C   0  0
   14.2097    9.6049    0.0000 C   0  0
   13.4886   10.0179    0.0000 C   0  0
   12.7675    9.6049    0.0000 C   0  0
   12.0465    9.6049    0.0000 C   0  0
   11.3254   10.0179    0.0000 C   0  0
   10.6043    9.6049    0.0000 C   0  0
    9.8832   10.0179    0.0000 C   0  0
    9.1622    9.6049    0.0000 C   0  0
    8.4411   10.0179    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011086

> <Synonyms>
LMGL03011086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011086

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23787

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7651    7.4025    0.0000 C   0  0
   20.0390    6.9845    0.0000 C   0  0  1  0  0  0
   19.3132    7.4025    0.0000 C   0  0
   18.5872    6.9845    0.0000 O   0  0
   17.8614    7.4025    0.0000 C   0  0
   17.8614    8.2415    0.0000 O   0  0
   19.6195    6.2587    0.0000 O   0  0
   18.8936    5.8392    0.0000 C   0  0
   18.8936    5.0000    0.0000 O   0  0
   18.1679    6.2587    0.0000 C   0  0
   17.1356    6.9845    0.0000 C   0  0
   20.7651    8.2408    0.0000 O   0  0
   21.3577    8.8335    0.0000 C   0  0
   21.3577    9.6718    0.0000 C   0  0
   22.0837    8.4143    0.0000 O   0  0
   17.4364    5.8392    0.0000 C   0  0
   16.7048    6.2587    0.0000 C   0  0
   15.9733    5.8392    0.0000 C   0  0
   15.2417    5.8392    0.0000 C   0  0
   14.5102    6.2587    0.0000 C   0  0
   13.7786    5.8392    0.0000 C   0  0
   13.0471    5.8392    0.0000 C   0  0
   12.3155    6.2587    0.0000 C   0  0
   11.5840    5.8392    0.0000 C   0  0
   10.8524    5.8392    0.0000 C   0  0
   10.1209    6.2587    0.0000 C   0  0
    9.3893    5.8392    0.0000 C   0  0
    8.6578    5.8392    0.0000 C   0  0
    7.9262    6.2587    0.0000 C   0  0
    7.1947    5.8392    0.0000 C   0  0
    6.4631    6.2587    0.0000 C   0  0
    5.7316    5.8392    0.0000 C   0  0
    5.0000    6.2587    0.0000 C   0  0
   16.4041    7.4025    0.0000 C   0  0
   15.6725    6.9845    0.0000 C   0  0
   14.9410    7.4025    0.0000 C   0  0
   14.2094    6.9845    0.0000 C   0  0
   13.4779    7.4025    0.0000 C   0  0
   12.7463    6.9845    0.0000 C   0  0
   12.0148    7.4025    0.0000 C   0  0
   11.2832    7.4025    0.0000 C   0  0
   10.5517    6.9845    0.0000 C   0  0
    9.8201    7.4025    0.0000 C   0  0
    9.0886    7.4025    0.0000 C   0  0
    8.3570    6.9845    0.0000 C   0  0
    7.6255    7.4025    0.0000 C   0  0
    6.8939    6.9845    0.0000 C   0  0
    6.1624    7.4025    0.0000 C   0  0
   20.6268   10.0909    0.0000 C   0  0
   19.8952    9.6719    0.0000 C   0  0
   19.1637   10.0909    0.0000 C   0  0
   18.4321   10.0909    0.0000 C   0  0
   17.7006    9.6719    0.0000 C   0  0
   16.9690   10.0909    0.0000 C   0  0
   16.2375   10.0909    0.0000 C   0  0
   15.5059    9.6719    0.0000 C   0  0
   14.7744   10.0909    0.0000 C   0  0
   14.0428   10.0909    0.0000 C   0  0
   13.3113    9.6719    0.0000 C   0  0
   12.5797   10.0909    0.0000 C   0  0
   11.8481   10.0909    0.0000 C   0  0
   11.1166    9.6719    0.0000 C   0  0
   10.3850   10.0909    0.0000 C   0  0
    9.6535    9.6719    0.0000 C   0  0
    8.9219   10.0909    0.0000 C   0  0
    8.1904    9.6719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011087

> <Synonyms>
LMGL03011087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011087

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23788

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6655    7.3874    0.0000 C   0  0
   19.9440    6.9720    0.0000 C   0  0  1  0  0  0
   19.2228    7.3874    0.0000 C   0  0
   18.5014    6.9720    0.0000 O   0  0
   17.7802    7.3874    0.0000 C   0  0
   17.7802    8.2210    0.0000 O   0  0
   19.5271    6.2507    0.0000 O   0  0
   18.8059    5.8339    0.0000 C   0  0
   18.8059    5.0000    0.0000 O   0  0
   18.0847    6.2507    0.0000 C   0  0
   17.0589    6.9720    0.0000 C   0  0
   20.6655    8.2203    0.0000 O   0  0
   21.2544    8.8093    0.0000 C   0  0
   21.2544    9.6423    0.0000 C   0  0
   21.9758    8.3928    0.0000 O   0  0
   17.3579    5.8339    0.0000 C   0  0
   16.6309    6.2507    0.0000 C   0  0
   15.9040    5.8339    0.0000 C   0  0
   15.1771    6.2507    0.0000 C   0  0
   14.4501    5.8339    0.0000 C   0  0
   13.7232    6.2507    0.0000 C   0  0
   12.9963    6.2507    0.0000 C   0  0
   12.2693    5.8339    0.0000 C   0  0
   11.5424    6.2507    0.0000 C   0  0
   10.8155    6.2507    0.0000 C   0  0
   10.0885    5.8339    0.0000 C   0  0
    9.3616    6.2507    0.0000 C   0  0
    8.6347    6.2507    0.0000 C   0  0
    7.9077    5.8339    0.0000 C   0  0
    7.1808    6.2507    0.0000 C   0  0
    6.4539    5.8339    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8339    0.0000 C   0  0
   16.3321    7.3874    0.0000 C   0  0
   15.6051    6.9720    0.0000 C   0  0
   14.8782    7.3874    0.0000 C   0  0
   14.1513    6.9720    0.0000 C   0  0
   13.4243    7.3874    0.0000 C   0  0
   12.6974    6.9720    0.0000 C   0  0
   11.9705    7.3874    0.0000 C   0  0
   11.2435    6.9720    0.0000 C   0  0
   10.5166    7.3874    0.0000 C   0  0
    9.7897    6.9720    0.0000 C   0  0
    9.0627    7.3874    0.0000 C   0  0
    8.3358    6.9720    0.0000 C   0  0
    7.6089    7.3874    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
    6.1550    7.3874    0.0000 C   0  0
    5.4281    6.9720    0.0000 C   0  0
   20.5281   10.0587    0.0000 C   0  0
   19.8012    9.6424    0.0000 C   0  0
   19.0742   10.0587    0.0000 C   0  0
   18.3473   10.0587    0.0000 C   0  0
   17.6204    9.6424    0.0000 C   0  0
   16.8934   10.0587    0.0000 C   0  0
   16.1665   10.0587    0.0000 C   0  0
   15.4396    9.6424    0.0000 C   0  0
   14.7126   10.0587    0.0000 C   0  0
   13.9857   10.0587    0.0000 C   0  0
   13.2588    9.6424    0.0000 C   0  0
   12.5318   10.0587    0.0000 C   0  0
   11.8049   10.0587    0.0000 C   0  0
   11.0780    9.6424    0.0000 C   0  0
   10.3510   10.0587    0.0000 C   0  0
    9.6241    9.6424    0.0000 C   0  0
    8.8972   10.0587    0.0000 C   0  0
    8.1702    9.6424    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011088

> <Synonyms>
LMGL03011088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011088

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23789

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6653    7.3873    0.0000 C   0  0
   19.9438    6.9720    0.0000 C   0  0  1  0  0  0
   19.2227    7.3873    0.0000 C   0  0
   18.5012    6.9720    0.0000 O   0  0
   17.7800    7.3873    0.0000 C   0  0
   17.7800    8.2210    0.0000 O   0  0
   19.5270    6.2507    0.0000 O   0  0
   18.8057    5.8338    0.0000 C   0  0
   18.8057    5.0000    0.0000 O   0  0
   18.0845    6.2507    0.0000 C   0  0
   17.0587    6.9720    0.0000 C   0  0
   20.6653    8.2203    0.0000 O   0  0
   21.2542    8.8093    0.0000 C   0  0
   21.2542    9.6422    0.0000 C   0  0
   21.9756    8.3927    0.0000 O   0  0
   17.3577    5.8338    0.0000 C   0  0
   16.6308    6.2507    0.0000 C   0  0
   15.9038    5.8338    0.0000 C   0  0
   15.1769    6.2507    0.0000 C   0  0
   14.4500    5.8338    0.0000 C   0  0
   13.7231    6.2507    0.0000 C   0  0
   12.9962    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5423    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0885    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1808    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3319    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8781    7.3873    0.0000 C   0  0
   14.1512    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2435    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    6.9720    0.0000 C   0  0
    8.3358    7.3873    0.0000 C   0  0
    7.6088    6.9720    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9720    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   20.5279   10.0587    0.0000 C   0  0
   19.8010    9.6423    0.0000 C   0  0
   19.0740   10.0587    0.0000 C   0  0
   18.3471   10.0587    0.0000 C   0  0
   17.6202    9.6423    0.0000 C   0  0
   16.8933   10.0587    0.0000 C   0  0
   16.1663   10.0587    0.0000 C   0  0
   15.4394    9.6423    0.0000 C   0  0
   14.7125   10.0587    0.0000 C   0  0
   13.9856   10.0587    0.0000 C   0  0
   13.2587    9.6423    0.0000 C   0  0
   12.5317   10.0587    0.0000 C   0  0
   11.8048   10.0587    0.0000 C   0  0
   11.0779    9.6423    0.0000 C   0  0
   10.3510   10.0587    0.0000 C   0  0
    9.6240    9.6423    0.0000 C   0  0
    8.8971   10.0587    0.0000 C   0  0
    8.1702    9.6423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011089

> <Synonyms>
LMGL03011089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011089

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23790

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6649    7.3873    0.0000 C   0  0
   19.9434    6.9719    0.0000 C   0  0  1  0  0  0
   19.2223    7.3873    0.0000 C   0  0
   18.5008    6.9719    0.0000 O   0  0
   17.7797    7.3873    0.0000 C   0  0
   17.7797    8.2209    0.0000 O   0  0
   19.5266    6.2507    0.0000 O   0  0
   18.8053    5.8338    0.0000 C   0  0
   18.8053    5.0000    0.0000 O   0  0
   18.0842    6.2507    0.0000 C   0  0
   17.0584    6.9719    0.0000 C   0  0
   20.6649    8.2202    0.0000 O   0  0
   21.2538    8.8092    0.0000 C   0  0
   21.2538    9.6421    0.0000 C   0  0
   21.9751    8.3926    0.0000 O   0  0
   17.3574    5.8338    0.0000 C   0  0
   16.6305    6.2507    0.0000 C   0  0
   15.9035    5.8338    0.0000 C   0  0
   15.1766    6.2507    0.0000 C   0  0
   14.4497    5.8338    0.0000 C   0  0
   13.7228    6.2507    0.0000 C   0  0
   12.9959    5.8338    0.0000 C   0  0
   12.2690    6.2507    0.0000 C   0  0
   11.5421    5.8338    0.0000 C   0  0
   10.8152    6.2507    0.0000 C   0  0
   10.0883    5.8338    0.0000 C   0  0
    9.3614    6.2507    0.0000 C   0  0
    8.6345    5.8338    0.0000 C   0  0
    7.9076    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3316    7.3873    0.0000 C   0  0
   15.6047    6.9719    0.0000 C   0  0
   14.8778    7.3873    0.0000 C   0  0
   14.1509    6.9719    0.0000 C   0  0
   13.4240    7.3873    0.0000 C   0  0
   12.6971    6.9719    0.0000 C   0  0
   11.9702    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    6.9719    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9719    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   20.5275   10.0585    0.0000 C   0  0
   19.8006    9.6422    0.0000 C   0  0
   19.0737   10.0585    0.0000 C   0  0
   18.3468   10.0585    0.0000 C   0  0
   17.6198    9.6422    0.0000 C   0  0
   16.8929   10.0585    0.0000 C   0  0
   16.1660   10.0585    0.0000 C   0  0
   15.4391    9.6422    0.0000 C   0  0
   14.7122   10.0585    0.0000 C   0  0
   13.9853   10.0585    0.0000 C   0  0
   13.2584    9.6422    0.0000 C   0  0
   12.5315   10.0585    0.0000 C   0  0
   11.8046   10.0585    0.0000 C   0  0
   11.0777    9.6422    0.0000 C   0  0
   10.3508   10.0585    0.0000 C   0  0
    9.6239    9.6422    0.0000 C   0  0
    8.8970   10.0585    0.0000 C   0  0
    8.1701    9.6422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011091

> <Synonyms>
LMGL03011091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011091

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23791

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8689    7.3731    0.0000 C   0  0
   20.1518    6.9602    0.0000 C   0  0  1  0  0  0
   19.4349    7.3731    0.0000 C   0  0
   18.7177    6.9602    0.0000 O   0  0
   18.0009    7.3731    0.0000 C   0  0
   18.0009    8.2018    0.0000 O   0  0
   19.7374    6.2433    0.0000 O   0  0
   19.0204    5.8289    0.0000 C   0  0
   19.0204    5.0000    0.0000 O   0  0
   18.3035    6.2433    0.0000 C   0  0
   17.2839    6.9602    0.0000 C   0  0
   20.8689    8.2011    0.0000 O   0  0
   21.4543    8.7866    0.0000 C   0  0
   21.4543    9.6145    0.0000 C   0  0
   22.1714    8.3725    0.0000 O   0  0
   17.5811    5.8289    0.0000 C   0  0
   16.8585    6.2433    0.0000 C   0  0
   16.1359    5.8289    0.0000 C   0  0
   15.4133    6.2433    0.0000 C   0  0
   14.6907    5.8289    0.0000 C   0  0
   13.9681    6.2433    0.0000 C   0  0
   13.2455    5.8289    0.0000 C   0  0
   12.5229    6.2433    0.0000 C   0  0
   11.8004    5.8289    0.0000 C   0  0
   11.0778    6.2433    0.0000 C   0  0
   10.3552    5.8289    0.0000 C   0  0
    9.6326    6.2433    0.0000 C   0  0
    8.9100    5.8289    0.0000 C   0  0
    8.1874    6.2433    0.0000 C   0  0
    7.4648    5.8289    0.0000 C   0  0
    6.7422    6.2433    0.0000 C   0  0
    6.0197    5.8289    0.0000 C   0  0
   16.5614    7.3731    0.0000 C   0  0
   15.8388    6.9602    0.0000 C   0  0
   15.1162    7.3731    0.0000 C   0  0
   14.3936    6.9602    0.0000 C   0  0
   13.6711    7.3731    0.0000 C   0  0
   12.9485    6.9602    0.0000 C   0  0
   12.2259    7.3731    0.0000 C   0  0
   11.5033    6.9602    0.0000 C   0  0
   10.7807    7.3731    0.0000 C   0  0
   10.0581    6.9602    0.0000 C   0  0
    9.3355    7.3731    0.0000 C   0  0
    8.6129    6.9602    0.0000 C   0  0
    7.8904    7.3731    0.0000 C   0  0
    7.1678    6.9602    0.0000 C   0  0
    6.4452    7.3731    0.0000 C   0  0
    5.7226    6.9602    0.0000 C   0  0
    5.0000    7.3731    0.0000 C   0  0
   20.7323   10.0285    0.0000 C   0  0
   20.0098    9.6146    0.0000 C   0  0
   19.2872   10.0285    0.0000 C   0  0
   18.5646   10.0285    0.0000 C   0  0
   17.8420    9.6146    0.0000 C   0  0
   17.1194   10.0285    0.0000 C   0  0
   16.3968   10.0285    0.0000 C   0  0
   15.6742    9.6146    0.0000 C   0  0
   14.9516   10.0285    0.0000 C   0  0
   14.2290   10.0285    0.0000 C   0  0
   13.5065    9.6146    0.0000 C   0  0
   12.7839   10.0285    0.0000 C   0  0
   12.0613   10.0285    0.0000 C   0  0
   11.3387    9.6146    0.0000 C   0  0
   10.6161   10.0285    0.0000 C   0  0
    9.8935    9.6146    0.0000 C   0  0
    9.1709   10.0285    0.0000 C   0  0
    8.4483    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011092

> <Synonyms>
LMGL03011092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011092

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23792

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7654    7.4026    0.0000 C   0  0
   20.0394    6.9846    0.0000 C   0  0  1  0  0  0
   19.3136    7.4026    0.0000 C   0  0
   18.5875    6.9846    0.0000 O   0  0
   17.8617    7.4026    0.0000 C   0  0
   17.8617    8.2416    0.0000 O   0  0
   19.6198    6.2587    0.0000 O   0  0
   18.8939    5.8392    0.0000 C   0  0
   18.8939    5.0000    0.0000 O   0  0
   18.1682    6.2587    0.0000 C   0  0
   17.1358    6.9846    0.0000 C   0  0
   20.7654    8.2409    0.0000 O   0  0
   21.3581    8.8336    0.0000 C   0  0
   21.3581    9.6719    0.0000 C   0  0
   22.0841    8.4144    0.0000 O   0  0
   17.4367    5.8392    0.0000 C   0  0
   16.7051    6.2587    0.0000 C   0  0
   15.9735    5.8392    0.0000 C   0  0
   15.2420    5.8392    0.0000 C   0  0
   14.5104    6.2587    0.0000 C   0  0
   13.7788    5.8392    0.0000 C   0  0
   13.0473    5.8392    0.0000 C   0  0
   12.3157    6.2587    0.0000 C   0  0
   11.5841    5.8392    0.0000 C   0  0
   10.8526    5.8392    0.0000 C   0  0
   10.1210    6.2587    0.0000 C   0  0
    9.3894    5.8392    0.0000 C   0  0
    8.6578    5.8392    0.0000 C   0  0
    7.9263    6.2587    0.0000 C   0  0
    7.1947    5.8392    0.0000 C   0  0
    6.4631    5.8392    0.0000 C   0  0
    5.7316    6.2587    0.0000 C   0  0
    5.0000    5.8392    0.0000 C   0  0
   16.4044    7.4026    0.0000 C   0  0
   15.6728    6.9846    0.0000 C   0  0
   14.9412    7.4026    0.0000 C   0  0
   14.2097    6.9846    0.0000 C   0  0
   13.4781    7.4026    0.0000 C   0  0
   12.7465    6.9846    0.0000 C   0  0
   12.0149    7.4026    0.0000 C   0  0
   11.2834    6.9846    0.0000 C   0  0
   10.5518    7.4026    0.0000 C   0  0
    9.8202    6.9846    0.0000 C   0  0
    9.0887    7.4026    0.0000 C   0  0
    8.3571    6.9846    0.0000 C   0  0
    7.6255    7.4026    0.0000 C   0  0
    6.8940    6.9846    0.0000 C   0  0
    6.1624    7.4026    0.0000 C   0  0
   20.6271   10.0910    0.0000 C   0  0
   19.8956    9.6720    0.0000 C   0  0
   19.1640   10.0910    0.0000 C   0  0
   18.4324   10.0910    0.0000 C   0  0
   17.7009    9.6720    0.0000 C   0  0
   16.9693   10.0910    0.0000 C   0  0
   16.2377   10.0910    0.0000 C   0  0
   15.5062    9.6720    0.0000 C   0  0
   14.7746   10.0910    0.0000 C   0  0
   14.0430   10.0910    0.0000 C   0  0
   13.3114    9.6720    0.0000 C   0  0
   12.5799   10.0910    0.0000 C   0  0
   11.8483   10.0910    0.0000 C   0  0
   11.1167    9.6720    0.0000 C   0  0
   10.3852   10.0910    0.0000 C   0  0
    9.6536   10.0910    0.0000 C   0  0
    8.9220    9.6720    0.0000 C   0  0
    8.1905   10.0910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011093

> <Synonyms>
LMGL03011093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011093

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23793

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7652    7.4026    0.0000 C   0  0
   20.0391    6.9846    0.0000 C   0  0  1  0  0  0
   19.3134    7.4026    0.0000 C   0  0
   18.5873    6.9846    0.0000 O   0  0
   17.8615    7.4026    0.0000 C   0  0
   17.8615    8.2415    0.0000 O   0  0
   19.6196    6.2587    0.0000 O   0  0
   18.8937    5.8392    0.0000 C   0  0
   18.8937    5.0000    0.0000 O   0  0
   18.1680    6.2587    0.0000 C   0  0
   17.1357    6.9846    0.0000 C   0  0
   20.7652    8.2408    0.0000 O   0  0
   21.3579    8.8336    0.0000 C   0  0
   21.3579    9.6718    0.0000 C   0  0
   22.0839    8.4144    0.0000 O   0  0
   17.4365    5.8392    0.0000 C   0  0
   16.7050    6.2587    0.0000 C   0  0
   15.9734    5.8392    0.0000 C   0  0
   15.2418    5.8392    0.0000 C   0  0
   14.5103    6.2587    0.0000 C   0  0
   13.7787    5.8392    0.0000 C   0  0
   13.0472    5.8392    0.0000 C   0  0
   12.3156    6.2587    0.0000 C   0  0
   11.5840    5.8392    0.0000 C   0  0
   10.8525    5.8392    0.0000 C   0  0
   10.1209    6.2587    0.0000 C   0  0
    9.3894    5.8392    0.0000 C   0  0
    8.6578    5.8392    0.0000 C   0  0
    7.9262    6.2587    0.0000 C   0  0
    7.1947    5.8392    0.0000 C   0  0
    6.4631    6.2587    0.0000 C   0  0
    5.7316    5.8392    0.0000 C   0  0
    5.0000    6.2587    0.0000 C   0  0
   16.4042    7.4026    0.0000 C   0  0
   15.6726    6.9846    0.0000 C   0  0
   14.9411    7.4026    0.0000 C   0  0
   14.2095    6.9846    0.0000 C   0  0
   13.4780    7.4026    0.0000 C   0  0
   12.7464    6.9846    0.0000 C   0  0
   12.0148    7.4026    0.0000 C   0  0
   11.2833    7.4026    0.0000 C   0  0
   10.5517    6.9846    0.0000 C   0  0
    9.8202    7.4026    0.0000 C   0  0
    9.0886    6.9846    0.0000 C   0  0
    8.3570    7.4026    0.0000 C   0  0
    7.6255    6.9846    0.0000 C   0  0
    6.8939    7.4026    0.0000 C   0  0
    6.1624    6.9846    0.0000 C   0  0
   20.6269   10.0909    0.0000 C   0  0
   19.8954    9.6719    0.0000 C   0  0
   19.1638   10.0909    0.0000 C   0  0
   18.4323   10.0909    0.0000 C   0  0
   17.7007    9.6719    0.0000 C   0  0
   16.9691   10.0909    0.0000 C   0  0
   16.2376   10.0909    0.0000 C   0  0
   15.5060    9.6719    0.0000 C   0  0
   14.7745   10.0909    0.0000 C   0  0
   14.0429   10.0909    0.0000 C   0  0
   13.3113    9.6719    0.0000 C   0  0
   12.5798   10.0909    0.0000 C   0  0
   11.8482   10.0909    0.0000 C   0  0
   11.1167    9.6719    0.0000 C   0  0
   10.3851   10.0909    0.0000 C   0  0
    9.6535   10.0909    0.0000 C   0  0
    8.9220    9.6719    0.0000 C   0  0
    8.1904   10.0909    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011094

> <Synonyms>
LMGL03011094

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011094

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23794

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7650    7.4025    0.0000 C   0  0
   20.0389    6.9845    0.0000 C   0  0  1  0  0  0
   19.3132    7.4025    0.0000 C   0  0
   18.5871    6.9845    0.0000 O   0  0
   17.8614    7.4025    0.0000 C   0  0
   17.8614    8.2415    0.0000 O   0  0
   19.6194    6.2587    0.0000 O   0  0
   18.8936    5.8391    0.0000 C   0  0
   18.8936    5.0000    0.0000 O   0  0
   18.1678    6.2587    0.0000 C   0  0
   17.1355    6.9845    0.0000 C   0  0
   20.7650    8.2408    0.0000 O   0  0
   21.3577    8.8335    0.0000 C   0  0
   21.3577    9.6718    0.0000 C   0  0
   22.0836    8.4143    0.0000 O   0  0
   17.4363    5.8391    0.0000 C   0  0
   16.7048    6.2587    0.0000 C   0  0
   15.9732    5.8391    0.0000 C   0  0
   15.2417    6.2587    0.0000 C   0  0
   14.5101    5.8391    0.0000 C   0  0
   13.7786    6.2587    0.0000 C   0  0
   13.0470    6.2587    0.0000 C   0  0
   12.3155    5.8391    0.0000 C   0  0
   11.5839    6.2587    0.0000 C   0  0
   10.8524    6.2587    0.0000 C   0  0
   10.1208    5.8391    0.0000 C   0  0
    9.3893    6.2587    0.0000 C   0  0
    8.6577    6.2587    0.0000 C   0  0
    7.9262    5.8391    0.0000 C   0  0
    7.1946    6.2587    0.0000 C   0  0
    6.4631    5.8391    0.0000 C   0  0
    5.7315    6.2587    0.0000 C   0  0
    5.0000    5.8391    0.0000 C   0  0
   16.4040    7.4025    0.0000 C   0  0
   15.6725    6.9845    0.0000 C   0  0
   14.9409    7.4025    0.0000 C   0  0
   14.2094    6.9845    0.0000 C   0  0
   13.4778    7.4025    0.0000 C   0  0
   12.7463    6.9845    0.0000 C   0  0
   12.0147    7.4025    0.0000 C   0  0
   11.2832    7.4025    0.0000 C   0  0
   10.5516    6.9845    0.0000 C   0  0
    9.8201    7.4025    0.0000 C   0  0
    9.0885    7.4025    0.0000 C   0  0
    8.3570    6.9845    0.0000 C   0  0
    7.6255    7.4025    0.0000 C   0  0
    6.8939    6.9845    0.0000 C   0  0
    6.1624    7.4025    0.0000 C   0  0
   20.6267   10.0909    0.0000 C   0  0
   19.8952    9.6719    0.0000 C   0  0
   19.1636   10.0909    0.0000 C   0  0
   18.4321   10.0909    0.0000 C   0  0
   17.7005    9.6719    0.0000 C   0  0
   16.9690   10.0909    0.0000 C   0  0
   16.2374   10.0909    0.0000 C   0  0
   15.5059    9.6719    0.0000 C   0  0
   14.7743   10.0909    0.0000 C   0  0
   14.0428   10.0909    0.0000 C   0  0
   13.3112    9.6719    0.0000 C   0  0
   12.5797   10.0909    0.0000 C   0  0
   11.8481   10.0909    0.0000 C   0  0
   11.1166    9.6719    0.0000 C   0  0
   10.3850   10.0909    0.0000 C   0  0
    9.6535   10.0909    0.0000 C   0  0
    8.9219    9.6719    0.0000 C   0  0
    8.1904   10.0909    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011095

> <Synonyms>
LMGL03011095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011095

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23795

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6654    7.3874    0.0000 C   0  0
   19.9440    6.9720    0.0000 C   0  0  1  0  0  0
   19.2228    7.3874    0.0000 C   0  0
   18.5013    6.9720    0.0000 O   0  0
   17.7801    7.3874    0.0000 C   0  0
   17.7801    8.2210    0.0000 O   0  0
   19.5271    6.2507    0.0000 O   0  0
   18.8058    5.8338    0.0000 C   0  0
   18.8058    5.0000    0.0000 O   0  0
   18.0846    6.2507    0.0000 C   0  0
   17.0589    6.9720    0.0000 C   0  0
   20.6654    8.2203    0.0000 O   0  0
   21.2543    8.8093    0.0000 C   0  0
   21.2543    9.6423    0.0000 C   0  0
   21.9757    8.3927    0.0000 O   0  0
   17.3578    5.8338    0.0000 C   0  0
   16.6309    6.2507    0.0000 C   0  0
   15.9039    5.8338    0.0000 C   0  0
   15.1770    6.2507    0.0000 C   0  0
   14.4501    5.8338    0.0000 C   0  0
   13.7232    6.2507    0.0000 C   0  0
   12.9962    5.8338    0.0000 C   0  0
   12.2693    6.2507    0.0000 C   0  0
   11.5424    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0885    6.2507    0.0000 C   0  0
    9.3616    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1808    5.8338    0.0000 C   0  0
    6.4539    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3320    7.3874    0.0000 C   0  0
   15.6051    6.9720    0.0000 C   0  0
   14.8782    7.3874    0.0000 C   0  0
   14.1512    6.9720    0.0000 C   0  0
   13.4243    7.3874    0.0000 C   0  0
   12.6974    6.9720    0.0000 C   0  0
   11.9704    7.3874    0.0000 C   0  0
   11.2435    6.9720    0.0000 C   0  0
   10.5166    7.3874    0.0000 C   0  0
    9.7897    6.9720    0.0000 C   0  0
    9.0627    7.3874    0.0000 C   0  0
    8.3358    6.9720    0.0000 C   0  0
    7.6089    7.3874    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
    6.1550    7.3874    0.0000 C   0  0
    5.4281    6.9720    0.0000 C   0  0
   20.5280   10.0587    0.0000 C   0  0
   19.8011    9.6424    0.0000 C   0  0
   19.0742   10.0587    0.0000 C   0  0
   18.3472   10.0587    0.0000 C   0  0
   17.6203    9.6424    0.0000 C   0  0
   16.8934   10.0587    0.0000 C   0  0
   16.1664   10.0587    0.0000 C   0  0
   15.4395    9.6424    0.0000 C   0  0
   14.7126   10.0587    0.0000 C   0  0
   13.9857   10.0587    0.0000 C   0  0
   13.2587    9.6424    0.0000 C   0  0
   12.5318   10.0587    0.0000 C   0  0
   11.8049   10.0587    0.0000 C   0  0
   11.0779    9.6424    0.0000 C   0  0
   10.3510   10.0587    0.0000 C   0  0
    9.6241   10.0587    0.0000 C   0  0
    8.8972    9.6424    0.0000 C   0  0
    8.1702   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011096

> <Synonyms>
LMGL03011096

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011096

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23796

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9438    6.9720    0.0000 C   0  0  1  0  0  0
   19.2226    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7800    7.3873    0.0000 C   0  0
   17.7800    8.2210    0.0000 O   0  0
   19.5269    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0845    6.2507    0.0000 C   0  0
   17.0587    6.9720    0.0000 C   0  0
   20.6652    8.2203    0.0000 O   0  0
   21.2541    8.8093    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9755    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9038    5.8338    0.0000 C   0  0
   15.1769    6.2507    0.0000 C   0  0
   14.4500    5.8338    0.0000 C   0  0
   13.7230    6.2507    0.0000 C   0  0
   12.9961    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5423    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    6.2507    0.0000 C   0  0
    7.9077    5.8338    0.0000 C   0  0
    7.1808    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3319    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    6.9720    0.0000 C   0  0
    8.3358    7.3873    0.0000 C   0  0
    7.6088    6.9720    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9720    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   20.5278   10.0587    0.0000 C   0  0
   19.8009    9.6423    0.0000 C   0  0
   19.0740   10.0587    0.0000 C   0  0
   18.3471   10.0587    0.0000 C   0  0
   17.6201    9.6423    0.0000 C   0  0
   16.8932   10.0587    0.0000 C   0  0
   16.1663   10.0587    0.0000 C   0  0
   15.4394    9.6423    0.0000 C   0  0
   14.7125   10.0587    0.0000 C   0  0
   13.9855   10.0587    0.0000 C   0  0
   13.2586    9.6423    0.0000 C   0  0
   12.5317   10.0587    0.0000 C   0  0
   11.8048   10.0587    0.0000 C   0  0
   11.0779    9.6423    0.0000 C   0  0
   10.3509   10.0587    0.0000 C   0  0
    9.6240   10.0587    0.0000 C   0  0
    8.8971    9.6423    0.0000 C   0  0
    8.1702   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011097

> <Synonyms>
LMGL03011097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011097

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23797

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6650    7.3873    0.0000 C   0  0
   19.9436    6.9719    0.0000 C   0  0  1  0  0  0
   19.2224    7.3873    0.0000 C   0  0
   18.5009    6.9719    0.0000 O   0  0
   17.7798    7.3873    0.0000 C   0  0
   17.7798    8.2209    0.0000 O   0  0
   19.5267    6.2507    0.0000 O   0  0
   18.8054    5.8338    0.0000 C   0  0
   18.8054    5.0000    0.0000 O   0  0
   18.0843    6.2507    0.0000 C   0  0
   17.0585    6.9719    0.0000 C   0  0
   20.6650    8.2202    0.0000 O   0  0
   21.2539    8.8092    0.0000 C   0  0
   21.2539    9.6421    0.0000 C   0  0
   21.9753    8.3927    0.0000 O   0  0
   17.3575    5.8338    0.0000 C   0  0
   16.6306    6.2507    0.0000 C   0  0
   15.9036    5.8338    0.0000 C   0  0
   15.1767    6.2507    0.0000 C   0  0
   14.4498    5.8338    0.0000 C   0  0
   13.7229    6.2507    0.0000 C   0  0
   12.9960    5.8338    0.0000 C   0  0
   12.2691    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    6.2507    0.0000 C   0  0
   10.0884    5.8338    0.0000 C   0  0
    9.3615    6.2507    0.0000 C   0  0
    8.6345    5.8338    0.0000 C   0  0
    7.9076    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3317    7.3873    0.0000 C   0  0
   15.6048    6.9719    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1510    6.9719    0.0000 C   0  0
   13.4241    7.3873    0.0000 C   0  0
   12.6972    6.9719    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    6.9719    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9719    0.0000 C   0  0
    6.1550    7.3873    0.0000 C   0  0
    5.4281    6.9719    0.0000 C   0  0
   20.5276   10.0586    0.0000 C   0  0
   19.8007    9.6422    0.0000 C   0  0
   19.0738   10.0586    0.0000 C   0  0
   18.3469   10.0586    0.0000 C   0  0
   17.6200    9.6422    0.0000 C   0  0
   16.8931   10.0586    0.0000 C   0  0
   16.1661   10.0586    0.0000 C   0  0
   15.4392    9.6422    0.0000 C   0  0
   14.7123   10.0586    0.0000 C   0  0
   13.9854   10.0586    0.0000 C   0  0
   13.2585    9.6422    0.0000 C   0  0
   12.5316   10.0586    0.0000 C   0  0
   11.8047   10.0586    0.0000 C   0  0
   11.0778    9.6422    0.0000 C   0  0
   10.3509   10.0586    0.0000 C   0  0
    9.6240   10.0586    0.0000 C   0  0
    8.8970    9.6422    0.0000 C   0  0
    8.1701   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011098

> <Synonyms>
LMGL03011098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011098

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23798

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2715    7.3927    0.0000 C   0  0
   19.5484    6.9764    0.0000 C   0  0  1  0  0  0
   18.8256    7.3927    0.0000 C   0  0
   18.1025    6.9764    0.0000 O   0  0
   17.3797    7.3927    0.0000 C   0  0
   17.3797    8.2282    0.0000 O   0  0
   19.1306    6.2535    0.0000 O   0  0
   18.4077    5.8357    0.0000 C   0  0
   18.4077    5.0000    0.0000 O   0  0
   17.6849    6.2535    0.0000 C   0  0
   16.6568    6.9764    0.0000 C   0  0
   20.2715    8.2275    0.0000 O   0  0
   20.8617    8.8179    0.0000 C   0  0
   20.8617    9.6527    0.0000 C   0  0
   21.5847    8.4003    0.0000 O   0  0
   16.9565    5.8357    0.0000 C   0  0
   16.2279    6.2535    0.0000 C   0  0
   15.4993    5.8357    0.0000 C   0  0
   14.7708    6.2535    0.0000 C   0  0
   14.0422    5.8357    0.0000 C   0  0
   13.3137    6.2535    0.0000 C   0  0
   12.5851    5.8357    0.0000 C   0  0
   11.8566    6.2535    0.0000 C   0  0
   11.1280    5.8357    0.0000 C   0  0
   10.3994    6.2535    0.0000 C   0  0
    9.6709    5.8357    0.0000 C   0  0
    8.9423    6.2535    0.0000 C   0  0
    8.2138    5.8357    0.0000 C   0  0
    7.4852    6.2535    0.0000 C   0  0
    6.7566    5.8357    0.0000 C   0  0
    6.0281    6.2535    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   15.9284    7.3927    0.0000 C   0  0
   15.1998    6.9764    0.0000 C   0  0
   14.4713    7.3927    0.0000 C   0  0
   13.7427    6.9764    0.0000 C   0  0
   13.0141    7.3927    0.0000 C   0  0
   12.2856    6.9764    0.0000 C   0  0
   11.5570    7.3927    0.0000 C   0  0
   10.8285    7.3927    0.0000 C   0  0
   10.0999    6.9764    0.0000 C   0  0
    9.3714    7.3927    0.0000 C   0  0
    8.6428    7.3927    0.0000 C   0  0
    7.9142    6.9764    0.0000 C   0  0
    7.1857    7.3927    0.0000 C   0  0
    6.4571    7.3927    0.0000 C   0  0
    5.7286    6.9764    0.0000 C   0  0
    5.0000    7.3927    0.0000 C   0  0
   20.1338   10.0701    0.0000 C   0  0
   19.4052    9.6528    0.0000 C   0  0
   18.6767   10.0701    0.0000 C   0  0
   17.9481   10.0701    0.0000 C   0  0
   17.2196    9.6528    0.0000 C   0  0
   16.4910   10.0701    0.0000 C   0  0
   15.7624   10.0701    0.0000 C   0  0
   15.0339    9.6528    0.0000 C   0  0
   14.3053   10.0701    0.0000 C   0  0
   13.5768   10.0701    0.0000 C   0  0
   12.8482    9.6528    0.0000 C   0  0
   12.1196   10.0701    0.0000 C   0  0
   11.3911   10.0701    0.0000 C   0  0
   10.6625    9.6528    0.0000 C   0  0
    9.9340   10.0701    0.0000 C   0  0
    9.2054   10.0701    0.0000 C   0  0
    8.4768    9.6528    0.0000 C   0  0
    7.7483   10.0701    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011099

> <Synonyms>
LMGL03011099

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011099

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23799

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   21.1650    7.3542    0.0000 C   0  0
   20.4536    6.9446    0.0000 C   0  0  1  0  0  0
   19.7424    7.3542    0.0000 C   0  0
   19.0309    6.9446    0.0000 O   0  0
   18.3197    7.3542    0.0000 C   0  0
   18.3197    8.1763    0.0000 O   0  0
   20.0425    6.2334    0.0000 O   0  0
   19.3312    5.8223    0.0000 C   0  0
   19.3312    5.0000    0.0000 O   0  0
   18.6200    6.2334    0.0000 C   0  0
   17.6085    6.9446    0.0000 C   0  0
   21.1650    8.1756    0.0000 O   0  0
   21.7458    8.7565    0.0000 C   0  0
   21.7458    9.5779    0.0000 C   0  0
   22.4571    8.3457    0.0000 O   0  0
   17.9033    5.8223    0.0000 C   0  0
   17.1864    6.2334    0.0000 C   0  0
   16.4696    5.8223    0.0000 C   0  0
   15.7527    6.2334    0.0000 C   0  0
   15.0359    5.8223    0.0000 C   0  0
   14.3190    6.2334    0.0000 C   0  0
   13.6022    5.8223    0.0000 C   0  0
   12.8853    6.2334    0.0000 C   0  0
   12.1685    5.8223    0.0000 C   0  0
   11.4516    6.2334    0.0000 C   0  0
   10.7348    5.8223    0.0000 C   0  0
   10.0179    6.2334    0.0000 C   0  0
    9.3011    5.8223    0.0000 C   0  0
    8.5842    6.2334    0.0000 C   0  0
    7.8674    5.8223    0.0000 C   0  0
    7.1505    6.2334    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7168    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8917    7.3542    0.0000 C   0  0
   16.1749    6.9446    0.0000 C   0  0
   15.4580    7.3542    0.0000 C   0  0
   14.7412    6.9446    0.0000 C   0  0
   14.0243    7.3542    0.0000 C   0  0
   13.3075    6.9446    0.0000 C   0  0
   12.5906    7.3542    0.0000 C   0  0
   11.8738    6.9446    0.0000 C   0  0
   11.1569    7.3542    0.0000 C   0  0
   10.4401    6.9446    0.0000 C   0  0
    9.7232    7.3542    0.0000 C   0  0
    9.0064    6.9446    0.0000 C   0  0
    8.2895    7.3542    0.0000 C   0  0
    7.5727    6.9446    0.0000 C   0  0
   21.0295    9.9886    0.0000 C   0  0
   20.3127    9.5780    0.0000 C   0  0
   19.5958    9.9886    0.0000 C   0  0
   18.8790    9.5780    0.0000 C   0  0
   18.1621    9.9886    0.0000 C   0  0
   17.4453    9.5780    0.0000 C   0  0
   16.7284    9.9886    0.0000 C   0  0
   16.0116    9.5780    0.0000 C   0  0
   15.2947    9.9886    0.0000 C   0  0
   14.5779    9.5780    0.0000 C   0  0
   13.8610    9.9886    0.0000 C   0  0
   13.1442    9.5780    0.0000 C   0  0
   12.4273    9.9886    0.0000 C   0  0
   11.7105    9.5780    0.0000 C   0  0
   10.9936    9.9886    0.0000 C   0  0
   10.2768    9.5780    0.0000 C   0  0
    9.5600    9.9886    0.0000 C   0  0
    8.8431    9.5780    0.0000 C   0  0
    8.1263    9.9886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011100

> <Synonyms>
LMGL03011100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011100

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
23800

> <Molecular_Formula>
C61H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.89284

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6371    7.3830    0.0000 C   0  0
   19.9169    6.9684    0.0000 C   0  0  1  0  0  0
   19.1970    7.3830    0.0000 C   0  0
   18.4768    6.9684    0.0000 O   0  0
   17.7570    7.3830    0.0000 C   0  0
   17.7570    8.2152    0.0000 O   0  0
   19.5008    6.2485    0.0000 O   0  0
   18.7808    5.8323    0.0000 C   0  0
   18.7808    5.0000    0.0000 O   0  0
   18.0609    6.2485    0.0000 C   0  0
   17.0370    6.9684    0.0000 C   0  0
   20.6371    8.2145    0.0000 O   0  0
   21.2249    8.8024    0.0000 C   0  0
   21.2249    9.6338    0.0000 C   0  0
   21.9450    8.3866    0.0000 O   0  0
   17.3354    5.8323    0.0000 C   0  0
   16.6098    6.2485    0.0000 C   0  0
   15.8842    5.8323    0.0000 C   0  0
   15.1586    5.8323    0.0000 C   0  0
   14.4330    6.2485    0.0000 C   0  0
   13.7074    5.8323    0.0000 C   0  0
   12.9817    5.8323    0.0000 C   0  0
   12.2561    6.2485    0.0000 C   0  0
   11.5305    5.8323    0.0000 C   0  0
   10.8049    5.8323    0.0000 C   0  0
   10.0793    6.2485    0.0000 C   0  0
    9.3537    5.8323    0.0000 C   0  0
    8.6281    5.8323    0.0000 C   0  0
    7.9025    6.2485    0.0000 C   0  0
    7.1768    5.8323    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2485    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   16.3115    7.3830    0.0000 C   0  0
   15.5859    6.9684    0.0000 C   0  0
   14.8603    7.3830    0.0000 C   0  0
   14.1347    6.9684    0.0000 C   0  0
   13.4090    7.3830    0.0000 C   0  0
   12.6834    6.9684    0.0000 C   0  0
   11.9578    7.3830    0.0000 C   0  0
   11.2322    7.3830    0.0000 C   0  0
   10.5066    6.9684    0.0000 C   0  0
    9.7810    7.3830    0.0000 C   0  0
    9.0554    6.9684    0.0000 C   0  0
    8.3298    7.3830    0.0000 C   0  0
    7.6041    6.9684    0.0000 C   0  0
    6.8785    7.3830    0.0000 C   0  0
   20.4999   10.0496    0.0000 C   0  0
   19.7743    9.6339    0.0000 C   0  0
   19.0487   10.0496    0.0000 C   0  0
   18.3231    9.6339    0.0000 C   0  0
   17.5974   10.0496    0.0000 C   0  0
   16.8718    9.6339    0.0000 C   0  0
   16.1462   10.0496    0.0000 C   0  0
   15.4206    9.6339    0.0000 C   0  0
   14.6950   10.0496    0.0000 C   0  0
   13.9694    9.6339    0.0000 C   0  0
   13.2438   10.0496    0.0000 C   0  0
   12.5182    9.6339    0.0000 C   0  0
   11.7925   10.0496    0.0000 C   0  0
   11.0669    9.6339    0.0000 C   0  0
   10.3413   10.0496    0.0000 C   0  0
    9.6157    9.6339    0.0000 C   0  0
    8.8901   10.0496    0.0000 C   0  0
    8.1645    9.6339    0.0000 C   0  0
    7.4389   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011101

> <Synonyms>
LMGL03011101

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011101

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23801

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5718    7.3731    0.0000 C   0  0
   19.8546    6.9602    0.0000 C   0  0  1  0  0  0
   19.1378    7.3731    0.0000 C   0  0
   18.4206    6.9602    0.0000 O   0  0
   17.7037    7.3731    0.0000 C   0  0
   17.7037    8.2018    0.0000 O   0  0
   19.4402    6.2432    0.0000 O   0  0
   18.7233    5.8289    0.0000 C   0  0
   18.7233    5.0000    0.0000 O   0  0
   18.0064    6.2432    0.0000 C   0  0
   16.9868    6.9602    0.0000 C   0  0
   20.5718    8.2010    0.0000 O   0  0
   21.1572    8.7865    0.0000 C   0  0
   21.1572    9.6145    0.0000 C   0  0
   21.8743    8.3725    0.0000 O   0  0
   17.2839    5.8289    0.0000 C   0  0
   16.5613    6.2432    0.0000 C   0  0
   15.8388    5.8289    0.0000 C   0  0
   15.1162    5.8289    0.0000 C   0  0
   14.3936    6.2432    0.0000 C   0  0
   13.6710    5.8289    0.0000 C   0  0
   12.9484    5.8289    0.0000 C   0  0
   12.2258    6.2432    0.0000 C   0  0
   11.5033    5.8289    0.0000 C   0  0
   10.7807    5.8289    0.0000 C   0  0
   10.0581    6.2432    0.0000 C   0  0
    9.3355    5.8289    0.0000 C   0  0
    8.6129    5.8289    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1678    5.8289    0.0000 C   0  0
    6.4452    6.2432    0.0000 C   0  0
    5.7226    5.8289    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2643    7.3731    0.0000 C   0  0
   15.5417    6.9602    0.0000 C   0  0
   14.8191    7.3731    0.0000 C   0  0
   14.0965    6.9602    0.0000 C   0  0
   13.3739    7.3731    0.0000 C   0  0
   12.6514    6.9602    0.0000 C   0  0
   11.9288    7.3731    0.0000 C   0  0
   11.2062    6.9602    0.0000 C   0  0
   10.4836    7.3731    0.0000 C   0  0
    9.7610    6.9602    0.0000 C   0  0
    9.0384    7.3731    0.0000 C   0  0
    8.3159    6.9602    0.0000 C   0  0
    7.5933    7.3731    0.0000 C   0  0
    6.8707    6.9602    0.0000 C   0  0
    6.1481    7.3731    0.0000 C   0  0
   20.4352   10.0285    0.0000 C   0  0
   19.7126    9.6146    0.0000 C   0  0
   18.9900   10.0285    0.0000 C   0  0
   18.2675    9.6146    0.0000 C   0  0
   17.5449   10.0285    0.0000 C   0  0
   16.8223    9.6146    0.0000 C   0  0
   16.0997   10.0285    0.0000 C   0  0
   15.3771    9.6146    0.0000 C   0  0
   14.6545   10.0285    0.0000 C   0  0
   13.9319    9.6146    0.0000 C   0  0
   13.2094   10.0285    0.0000 C   0  0
   12.4868    9.6146    0.0000 C   0  0
   11.7642   10.0285    0.0000 C   0  0
   11.0416    9.6146    0.0000 C   0  0
   10.3190   10.0285    0.0000 C   0  0
    9.5964    9.6146    0.0000 C   0  0
    8.8739   10.0285    0.0000 C   0  0
    8.1513    9.6146    0.0000 C   0  0
    7.4287   10.0285    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011102

> <Synonyms>
LMGL03011102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011102

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23802

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5716    7.3731    0.0000 C   0  0
   19.8544    6.9602    0.0000 C   0  0  1  0  0  0
   19.1376    7.3731    0.0000 C   0  0
   18.4204    6.9602    0.0000 O   0  0
   17.7036    7.3731    0.0000 C   0  0
   17.7036    8.2017    0.0000 O   0  0
   19.4401    6.2432    0.0000 O   0  0
   18.7231    5.8289    0.0000 C   0  0
   18.7231    5.0000    0.0000 O   0  0
   18.0062    6.2432    0.0000 C   0  0
   16.9866    6.9602    0.0000 C   0  0
   20.5716    8.2010    0.0000 O   0  0
   21.1570    8.7865    0.0000 C   0  0
   21.1570    9.6144    0.0000 C   0  0
   21.8740    8.3724    0.0000 O   0  0
   17.2838    5.8289    0.0000 C   0  0
   16.5612    6.2432    0.0000 C   0  0
   15.8386    5.8289    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3935    5.8289    0.0000 C   0  0
   13.6709    6.2432    0.0000 C   0  0
   12.9483    6.2432    0.0000 C   0  0
   12.2257    5.8289    0.0000 C   0  0
   11.5032    6.2432    0.0000 C   0  0
   10.7806    6.2432    0.0000 C   0  0
   10.0580    5.8289    0.0000 C   0  0
    9.3354    6.2432    0.0000 C   0  0
    8.6129    6.2432    0.0000 C   0  0
    7.8903    5.8289    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8289    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8289    0.0000 C   0  0
   16.2641    7.3731    0.0000 C   0  0
   15.5416    6.9602    0.0000 C   0  0
   14.8190    7.3731    0.0000 C   0  0
   14.0964    6.9602    0.0000 C   0  0
   13.3738    7.3731    0.0000 C   0  0
   12.6513    6.9602    0.0000 C   0  0
   11.9287    7.3731    0.0000 C   0  0
   11.2061    7.3731    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7610    7.3731    0.0000 C   0  0
    9.0384    6.9602    0.0000 C   0  0
    8.3158    7.3731    0.0000 C   0  0
    7.5932    6.9602    0.0000 C   0  0
    6.8707    7.3731    0.0000 C   0  0
    6.1481    6.9602    0.0000 C   0  0
   20.4350   10.0284    0.0000 C   0  0
   19.7124    9.6145    0.0000 C   0  0
   18.9898   10.0284    0.0000 C   0  0
   18.2673    9.6145    0.0000 C   0  0
   17.5447   10.0284    0.0000 C   0  0
   16.8221    9.6145    0.0000 C   0  0
   16.0995   10.0284    0.0000 C   0  0
   15.3770    9.6145    0.0000 C   0  0
   14.6544   10.0284    0.0000 C   0  0
   13.9318    9.6145    0.0000 C   0  0
   13.2092   10.0284    0.0000 C   0  0
   12.4867    9.6145    0.0000 C   0  0
   11.7641   10.0284    0.0000 C   0  0
   11.0415    9.6145    0.0000 C   0  0
   10.3190   10.0284    0.0000 C   0  0
    9.5964    9.6145    0.0000 C   0  0
    8.8738   10.0284    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4287   10.0284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011103

> <Synonyms>
LMGL03011103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011103

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23803

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5714    7.3730    0.0000 C   0  0
   19.8542    6.9602    0.0000 C   0  0  1  0  0  0
   19.1374    7.3730    0.0000 C   0  0
   18.4202    6.9602    0.0000 O   0  0
   17.7034    7.3730    0.0000 C   0  0
   17.7034    8.2017    0.0000 O   0  0
   19.4399    6.2432    0.0000 O   0  0
   18.7229    5.8288    0.0000 C   0  0
   18.7229    5.0000    0.0000 O   0  0
   18.0061    6.2432    0.0000 C   0  0
   16.9864    6.9602    0.0000 C   0  0
   20.5714    8.2010    0.0000 O   0  0
   21.1567    8.7864    0.0000 C   0  0
   21.1567    9.6144    0.0000 C   0  0
   21.8738    8.3724    0.0000 O   0  0
   17.2836    5.8288    0.0000 C   0  0
   16.5610    6.2432    0.0000 C   0  0
   15.8385    5.8288    0.0000 C   0  0
   15.1159    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6708    6.2432    0.0000 C   0  0
   12.9482    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7805    5.8288    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6128    5.8288    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2640    7.3730    0.0000 C   0  0
   15.5414    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0963    6.9602    0.0000 C   0  0
   13.3737    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0383    7.3730    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8706    6.9602    0.0000 C   0  0
    6.1481    7.3730    0.0000 C   0  0
   20.4348   10.0283    0.0000 C   0  0
   19.7122    9.6145    0.0000 C   0  0
   18.9897   10.0283    0.0000 C   0  0
   18.2671    9.6145    0.0000 C   0  0
   17.5445   10.0283    0.0000 C   0  0
   16.8220    9.6145    0.0000 C   0  0
   16.0994   10.0283    0.0000 C   0  0
   15.3768    9.6145    0.0000 C   0  0
   14.6543   10.0283    0.0000 C   0  0
   13.9317    9.6145    0.0000 C   0  0
   13.2091   10.0283    0.0000 C   0  0
   12.4866    9.6145    0.0000 C   0  0
   11.7640   10.0283    0.0000 C   0  0
   11.0414    9.6145    0.0000 C   0  0
   10.3189   10.0283    0.0000 C   0  0
    9.5963    9.6145    0.0000 C   0  0
    8.8737   10.0283    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4286   10.0283    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011104

> <Synonyms>
LMGL03011104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011104

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23804

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4784    7.3589    0.0000 C   0  0
   19.7656    6.9485    0.0000 C   0  0  1  0  0  0
   19.0530    7.3589    0.0000 C   0  0
   18.3401    6.9485    0.0000 O   0  0
   17.6276    7.3589    0.0000 C   0  0
   17.6276    8.1826    0.0000 O   0  0
   19.3537    6.2358    0.0000 O   0  0
   18.6410    5.8239    0.0000 C   0  0
   18.6410    5.0000    0.0000 O   0  0
   17.9284    6.2358    0.0000 C   0  0
   16.9149    6.9485    0.0000 C   0  0
   20.4784    8.1819    0.0000 O   0  0
   21.0603    8.7638    0.0000 C   0  0
   21.0603    9.5868    0.0000 C   0  0
   21.7731    8.3522    0.0000 O   0  0
   17.2103    5.8239    0.0000 C   0  0
   16.4920    6.2358    0.0000 C   0  0
   15.7738    5.8239    0.0000 C   0  0
   15.0555    6.2358    0.0000 C   0  0
   14.3373    5.8239    0.0000 C   0  0
   13.6190    6.2358    0.0000 C   0  0
   12.9008    5.8239    0.0000 C   0  0
   12.1825    6.2358    0.0000 C   0  0
   11.4643    5.8239    0.0000 C   0  0
   10.7460    5.8239    0.0000 C   0  0
   10.0278    6.2358    0.0000 C   0  0
    9.3095    5.8239    0.0000 C   0  0
    8.5913    6.2358    0.0000 C   0  0
    7.8730    5.8239    0.0000 C   0  0
    7.1548    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7183    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.1968    7.3589    0.0000 C   0  0
   15.4785    6.9485    0.0000 C   0  0
   14.7602    7.3589    0.0000 C   0  0
   14.0420    6.9485    0.0000 C   0  0
   13.3237    7.3589    0.0000 C   0  0
   12.6055    6.9485    0.0000 C   0  0
   11.8872    7.3589    0.0000 C   0  0
   11.1690    6.9485    0.0000 C   0  0
   10.4507    7.3589    0.0000 C   0  0
    9.7325    6.9485    0.0000 C   0  0
    9.0142    7.3589    0.0000 C   0  0
    8.2960    6.9485    0.0000 C   0  0
    7.5777    7.3589    0.0000 C   0  0
    6.8595    6.9485    0.0000 C   0  0
    6.1412    7.3589    0.0000 C   0  0
    5.4230    6.9485    0.0000 C   0  0
   20.3427    9.9983    0.0000 C   0  0
   19.6244    9.5869    0.0000 C   0  0
   18.9062    9.9983    0.0000 C   0  0
   18.1879    9.5869    0.0000 C   0  0
   17.4697    9.9983    0.0000 C   0  0
   16.7514    9.5869    0.0000 C   0  0
   16.0331    9.9983    0.0000 C   0  0
   15.3149    9.5869    0.0000 C   0  0
   14.5966    9.9983    0.0000 C   0  0
   13.8784    9.5869    0.0000 C   0  0
   13.1601    9.9983    0.0000 C   0  0
   12.4419    9.5869    0.0000 C   0  0
   11.7236    9.9983    0.0000 C   0  0
   11.0054    9.5869    0.0000 C   0  0
   10.2871    9.9983    0.0000 C   0  0
    9.5689    9.5869    0.0000 C   0  0
    8.8506    9.9983    0.0000 C   0  0
    8.1324    9.5869    0.0000 C   0  0
    7.4141    9.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011105

> <Synonyms>
LMGL03011105

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011105

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23805

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.4782    7.3588    0.0000 C   0  0
   19.7654    6.9484    0.0000 C   0  0  1  0  0  0
   19.0528    7.3588    0.0000 C   0  0
   18.3400    6.9484    0.0000 O   0  0
   17.6274    7.3588    0.0000 C   0  0
   17.6274    8.1825    0.0000 O   0  0
   19.3535    6.2358    0.0000 O   0  0
   18.6408    5.8239    0.0000 C   0  0
   18.6408    5.0000    0.0000 O   0  0
   17.9283    6.2358    0.0000 C   0  0
   16.9147    6.9484    0.0000 C   0  0
   20.4782    8.1818    0.0000 O   0  0
   21.0601    8.7638    0.0000 C   0  0
   21.0601    9.5868    0.0000 C   0  0
   21.7729    8.3522    0.0000 O   0  0
   17.2101    5.8239    0.0000 C   0  0
   16.4919    6.2358    0.0000 C   0  0
   15.7736    5.8239    0.0000 C   0  0
   15.0554    6.2358    0.0000 C   0  0
   14.3372    5.8239    0.0000 C   0  0
   13.6189    6.2358    0.0000 C   0  0
   12.9007    5.8239    0.0000 C   0  0
   12.1824    6.2358    0.0000 C   0  0
   11.4642    5.8239    0.0000 C   0  0
   10.7459    6.2358    0.0000 C   0  0
   10.0277    5.8239    0.0000 C   0  0
    9.3095    6.2358    0.0000 C   0  0
    8.5912    5.8239    0.0000 C   0  0
    7.8730    6.2358    0.0000 C   0  0
    7.1547    5.8239    0.0000 C   0  0
    6.4365    6.2358    0.0000 C   0  0
    5.7182    5.8239    0.0000 C   0  0
    5.0000    6.2358    0.0000 C   0  0
   16.1966    7.3588    0.0000 C   0  0
   15.4784    6.9484    0.0000 C   0  0
   14.7601    7.3588    0.0000 C   0  0
   14.0419    6.9484    0.0000 C   0  0
   13.3236    7.3588    0.0000 C   0  0
   12.6054    6.9484    0.0000 C   0  0
   11.8871    7.3588    0.0000 C   0  0
   11.1689    7.3588    0.0000 C   0  0
   10.4507    6.9484    0.0000 C   0  0
    9.7324    7.3588    0.0000 C   0  0
    9.0142    6.9484    0.0000 C   0  0
    8.2959    7.3588    0.0000 C   0  0
    7.5777    6.9484    0.0000 C   0  0
    6.8594    7.3588    0.0000 C   0  0
    6.1412    6.9484    0.0000 C   0  0
    5.4230    7.3588    0.0000 C   0  0
   20.3425    9.9983    0.0000 C   0  0
   19.6242    9.5869    0.0000 C   0  0
   18.9060    9.9983    0.0000 C   0  0
   18.1877    9.5869    0.0000 C   0  0
   17.4695    9.9983    0.0000 C   0  0
   16.7512    9.5869    0.0000 C   0  0
   16.0330    9.9983    0.0000 C   0  0
   15.3148    9.5869    0.0000 C   0  0
   14.5965    9.9983    0.0000 C   0  0
   13.8783    9.5869    0.0000 C   0  0
   13.1600    9.9983    0.0000 C   0  0
   12.4418    9.5869    0.0000 C   0  0
   11.7235    9.9983    0.0000 C   0  0
   11.0053    9.5869    0.0000 C   0  0
   10.2871    9.9983    0.0000 C   0  0
    9.5688    9.5869    0.0000 C   0  0
    8.8506    9.9983    0.0000 C   0  0
    8.1323    9.5869    0.0000 C   0  0
    7.4141    9.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011106

> <Synonyms>
LMGL03011106

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011106

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23806

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.0858    7.3636    0.0000 C   0  0
   19.3715    6.9524    0.0000 C   0  0  1  0  0  0
   18.6575    7.3636    0.0000 C   0  0
   17.9432    6.9524    0.0000 O   0  0
   17.2292    7.3636    0.0000 C   0  0
   17.2292    8.1890    0.0000 O   0  0
   18.9588    6.2383    0.0000 O   0  0
   18.2447    5.8256    0.0000 C   0  0
   18.2447    5.0000    0.0000 O   0  0
   17.5307    6.2383    0.0000 C   0  0
   16.5151    6.9524    0.0000 C   0  0
   20.0858    8.1883    0.0000 O   0  0
   20.6689    8.7714    0.0000 C   0  0
   20.6689    9.5961    0.0000 C   0  0
   21.3831    8.3590    0.0000 O   0  0
   16.8111    5.8256    0.0000 C   0  0
   16.0914    6.2383    0.0000 C   0  0
   15.3717    5.8256    0.0000 C   0  0
   14.6520    6.2383    0.0000 C   0  0
   13.9323    5.8256    0.0000 C   0  0
   13.2126    6.2383    0.0000 C   0  0
   12.4929    5.8256    0.0000 C   0  0
   11.7732    6.2383    0.0000 C   0  0
   11.0535    5.8256    0.0000 C   0  0
   10.3338    6.2383    0.0000 C   0  0
    9.6141    5.8256    0.0000 C   0  0
    8.8944    6.2383    0.0000 C   0  0
    8.1747    5.8256    0.0000 C   0  0
    7.4550    6.2383    0.0000 C   0  0
    6.7353    5.8256    0.0000 C   0  0
    6.0156    6.2383    0.0000 C   0  0
    5.2959    5.8256    0.0000 C   0  0
   15.7955    7.3636    0.0000 C   0  0
   15.0758    6.9524    0.0000 C   0  0
   14.3561    7.3636    0.0000 C   0  0
   13.6364    6.9524    0.0000 C   0  0
   12.9167    7.3636    0.0000 C   0  0
   12.1970    6.9524    0.0000 C   0  0
   11.4773    7.3636    0.0000 C   0  0
   10.7576    7.3636    0.0000 C   0  0
   10.0379    6.9524    0.0000 C   0  0
    9.3182    7.3636    0.0000 C   0  0
    8.5985    7.3636    0.0000 C   0  0
    7.8788    6.9524    0.0000 C   0  0
    7.1591    7.3636    0.0000 C   0  0
    6.4394    6.9524    0.0000 C   0  0
    5.7197    7.3636    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
   19.9498   10.0084    0.0000 C   0  0
   19.2301    9.5962    0.0000 C   0  0
   18.5104   10.0084    0.0000 C   0  0
   17.7907    9.5962    0.0000 C   0  0
   17.0710   10.0084    0.0000 C   0  0
   16.3513    9.5962    0.0000 C   0  0
   15.6316   10.0084    0.0000 C   0  0
   14.9119    9.5962    0.0000 C   0  0
   14.1922   10.0084    0.0000 C   0  0
   13.4725    9.5962    0.0000 C   0  0
   12.7528   10.0084    0.0000 C   0  0
   12.0331    9.5962    0.0000 C   0  0
   11.3134   10.0084    0.0000 C   0  0
   10.5937    9.5962    0.0000 C   0  0
    9.8740   10.0084    0.0000 C   0  0
    9.1543    9.5962    0.0000 C   0  0
    8.4346   10.0084    0.0000 C   0  0
    7.7149    9.5962    0.0000 C   0  0
    6.9952   10.0084    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011107

> <Synonyms>
LMGL03011107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011107

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23807

> <Molecular_Formula>
C61H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.86154

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2097    7.3830    0.0000 C   0  0
   19.4896    6.9684    0.0000 C   0  0  1  0  0  0
   18.7697    7.3830    0.0000 C   0  0
   18.0495    6.9684    0.0000 O   0  0
   17.3297    7.3830    0.0000 C   0  0
   17.3297    8.2152    0.0000 O   0  0
   19.0735    6.2485    0.0000 O   0  0
   18.3535    5.8323    0.0000 C   0  0
   18.3535    5.0000    0.0000 O   0  0
   17.6336    6.2485    0.0000 C   0  0
   16.6097    6.9684    0.0000 C   0  0
   20.2097    8.2145    0.0000 O   0  0
   20.7976    8.8024    0.0000 C   0  0
   20.7976    9.6338    0.0000 C   0  0
   21.5177    8.3866    0.0000 O   0  0
   16.9081    5.8323    0.0000 C   0  0
   16.1825    6.2485    0.0000 C   0  0
   15.4569    5.8323    0.0000 C   0  0
   14.7313    6.2485    0.0000 C   0  0
   14.0057    5.8323    0.0000 C   0  0
   13.2800    6.2485    0.0000 C   0  0
   12.5544    5.8323    0.0000 C   0  0
   11.8288    5.8323    0.0000 C   0  0
   11.1032    6.2485    0.0000 C   0  0
   10.3776    5.8323    0.0000 C   0  0
    9.6520    5.8323    0.0000 C   0  0
    8.9264    6.2485    0.0000 C   0  0
    8.2008    5.8323    0.0000 C   0  0
    7.4751    5.8323    0.0000 C   0  0
    6.7495    6.2485    0.0000 C   0  0
    6.0239    5.8323    0.0000 C   0  0
   15.8842    7.3830    0.0000 C   0  0
   15.1586    6.9684    0.0000 C   0  0
   14.4330    7.3830    0.0000 C   0  0
   13.7074    6.9684    0.0000 C   0  0
   12.9817    7.3830    0.0000 C   0  0
   12.2561    6.9684    0.0000 C   0  0
   11.5305    7.3830    0.0000 C   0  0
   10.8049    7.3830    0.0000 C   0  0
   10.0793    6.9684    0.0000 C   0  0
    9.3537    7.3830    0.0000 C   0  0
    8.6281    7.3830    0.0000 C   0  0
    7.9025    6.9684    0.0000 C   0  0
    7.1768    7.3830    0.0000 C   0  0
    6.4512    7.3830    0.0000 C   0  0
    5.7256    6.9684    0.0000 C   0  0
    5.0000    7.3830    0.0000 C   0  0
   20.0726   10.0496    0.0000 C   0  0
   19.3470    9.6339    0.0000 C   0  0
   18.6214   10.0496    0.0000 C   0  0
   17.8958    9.6339    0.0000 C   0  0
   17.1701   10.0496    0.0000 C   0  0
   16.4445    9.6339    0.0000 C   0  0
   15.7189   10.0496    0.0000 C   0  0
   14.9933    9.6339    0.0000 C   0  0
   14.2677   10.0496    0.0000 C   0  0
   13.5421    9.6339    0.0000 C   0  0
   12.8165   10.0496    0.0000 C   0  0
   12.0908    9.6339    0.0000 C   0  0
   11.3652   10.0496    0.0000 C   0  0
   10.6396    9.6339    0.0000 C   0  0
    9.9140   10.0496    0.0000 C   0  0
    9.1884    9.6339    0.0000 C   0  0
    8.4628   10.0496    0.0000 C   0  0
    7.7372    9.6339    0.0000 C   0  0
    7.0116   10.0496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011108

> <Synonyms>
LMGL03011108

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011108

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23808

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6028    7.3778    0.0000 C   0  0
   19.8842    6.9641    0.0000 C   0  0  1  0  0  0
   19.1659    7.3778    0.0000 C   0  0
   18.4473    6.9641    0.0000 O   0  0
   17.7290    7.3778    0.0000 C   0  0
   17.7290    8.2081    0.0000 O   0  0
   19.4690    6.2457    0.0000 O   0  0
   18.7506    5.8305    0.0000 C   0  0
   18.7506    5.0000    0.0000 O   0  0
   18.0323    6.2457    0.0000 C   0  0
   17.0106    6.9641    0.0000 C   0  0
   20.6028    8.2074    0.0000 O   0  0
   21.1894    8.7941    0.0000 C   0  0
   21.1894    9.6237    0.0000 C   0  0
   21.9079    8.3792    0.0000 O   0  0
   17.3084    5.8305    0.0000 C   0  0
   16.5844    6.2457    0.0000 C   0  0
   15.8604    5.8305    0.0000 C   0  0
   15.1363    5.8305    0.0000 C   0  0
   14.4123    6.2457    0.0000 C   0  0
   13.6883    5.8305    0.0000 C   0  0
   12.9643    5.8305    0.0000 C   0  0
   12.2402    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7922    5.8305    0.0000 C   0  0
   10.0682    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2867    7.3778    0.0000 C   0  0
   15.5627    6.9641    0.0000 C   0  0
   14.8387    7.3778    0.0000 C   0  0
   14.1147    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6666    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2186    6.9641    0.0000 C   0  0
   10.4945    7.3778    0.0000 C   0  0
    9.7705    6.9641    0.0000 C   0  0
    9.0465    7.3778    0.0000 C   0  0
    8.3225    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
   20.4660   10.0385    0.0000 C   0  0
   19.7419    9.6238    0.0000 C   0  0
   19.0179   10.0385    0.0000 C   0  0
   18.2939    9.6238    0.0000 C   0  0
   17.5699   10.0385    0.0000 C   0  0
   16.8458    9.6238    0.0000 C   0  0
   16.1218   10.0385    0.0000 C   0  0
   15.3978    9.6238    0.0000 C   0  0
   14.6738   10.0385    0.0000 C   0  0
   13.9497    9.6238    0.0000 C   0  0
   13.2257   10.0385    0.0000 C   0  0
   12.5017    9.6238    0.0000 C   0  0
   11.7777   10.0385    0.0000 C   0  0
   11.0536    9.6238    0.0000 C   0  0
   10.3296   10.0385    0.0000 C   0  0
    9.6056    9.6238    0.0000 C   0  0
    8.8816   10.0385    0.0000 C   0  0
    8.1575    9.6238    0.0000 C   0  0
    7.4335   10.0385    0.0000 C   0  0
    6.7095    9.6238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011109

> <Synonyms>
LMGL03011109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011109

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23809

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6026    7.3778    0.0000 C   0  0
   19.8840    6.9641    0.0000 C   0  0  1  0  0  0
   19.1657    7.3778    0.0000 C   0  0
   18.4472    6.9641    0.0000 O   0  0
   17.7289    7.3778    0.0000 C   0  0
   17.7289    8.2081    0.0000 O   0  0
   19.4688    6.2457    0.0000 O   0  0
   18.7504    5.8305    0.0000 C   0  0
   18.7504    5.0000    0.0000 O   0  0
   18.0322    6.2457    0.0000 C   0  0
   17.0105    6.9641    0.0000 C   0  0
   20.6026    8.2074    0.0000 O   0  0
   21.1892    8.7940    0.0000 C   0  0
   21.1892    9.6236    0.0000 C   0  0
   21.9076    8.3791    0.0000 O   0  0
   17.3082    5.8305    0.0000 C   0  0
   16.5842    6.2457    0.0000 C   0  0
   15.8602    5.8305    0.0000 C   0  0
   15.1362    5.8305    0.0000 C   0  0
   14.4122    6.2457    0.0000 C   0  0
   13.6882    5.8305    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2866    7.3778    0.0000 C   0  0
   15.5626    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1145    6.9641    0.0000 C   0  0
   13.3905    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2185    7.3778    0.0000 C   0  0
   10.4945    6.9641    0.0000 C   0  0
    9.7704    7.3778    0.0000 C   0  0
    9.0464    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
   20.4657   10.0384    0.0000 C   0  0
   19.7417    9.6237    0.0000 C   0  0
   19.0177   10.0384    0.0000 C   0  0
   18.2937    9.6237    0.0000 C   0  0
   17.5697   10.0384    0.0000 C   0  0
   16.8457    9.6237    0.0000 C   0  0
   16.1217   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6736   10.0384    0.0000 C   0  0
   13.9496    9.6237    0.0000 C   0  0
   13.2256   10.0384    0.0000 C   0  0
   12.5016    9.6237    0.0000 C   0  0
   11.7776   10.0384    0.0000 C   0  0
   11.0536    9.6237    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575    9.6237    0.0000 C   0  0
    7.4335   10.0384    0.0000 C   0  0
    6.7095    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011110

> <Synonyms>
LMGL03011110

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011110

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23810

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5391    7.3681    0.0000 C   0  0
   19.8234    6.9561    0.0000 C   0  0  1  0  0  0
   19.1081    7.3681    0.0000 C   0  0
   18.3924    6.9561    0.0000 O   0  0
   17.6770    7.3681    0.0000 C   0  0
   17.6770    8.1950    0.0000 O   0  0
   19.4099    6.2406    0.0000 O   0  0
   18.6945    5.8271    0.0000 C   0  0
   18.6945    5.0000    0.0000 O   0  0
   17.9791    6.2406    0.0000 C   0  0
   16.9616    6.9561    0.0000 C   0  0
   20.5391    8.1943    0.0000 O   0  0
   21.1232    8.7786    0.0000 C   0  0
   21.1232    9.6048    0.0000 C   0  0
   21.8388    8.3654    0.0000 O   0  0
   17.2581    5.8271    0.0000 C   0  0
   16.5371    6.2406    0.0000 C   0  0
   15.8160    5.8271    0.0000 C   0  0
   15.0949    6.2406    0.0000 C   0  0
   14.3739    5.8271    0.0000 C   0  0
   13.6528    6.2406    0.0000 C   0  0
   12.9317    6.2406    0.0000 C   0  0
   12.2107    5.8271    0.0000 C   0  0
   11.4896    6.2406    0.0000 C   0  0
   10.7685    6.2406    0.0000 C   0  0
   10.0475    5.8271    0.0000 C   0  0
    9.3264    6.2406    0.0000 C   0  0
    8.6053    6.2406    0.0000 C   0  0
    7.8843    5.8271    0.0000 C   0  0
    7.1632    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.2406    7.3681    0.0000 C   0  0
   15.5196    6.9561    0.0000 C   0  0
   14.7985    7.3681    0.0000 C   0  0
   14.0774    6.9561    0.0000 C   0  0
   13.3564    7.3681    0.0000 C   0  0
   12.6353    6.9561    0.0000 C   0  0
   11.9142    7.3681    0.0000 C   0  0
   11.1932    6.9561    0.0000 C   0  0
   10.4721    7.3681    0.0000 C   0  0
    9.7510    6.9561    0.0000 C   0  0
    9.0300    7.3681    0.0000 C   0  0
    8.3089    6.9561    0.0000 C   0  0
    7.5878    7.3681    0.0000 C   0  0
    6.8668    6.9561    0.0000 C   0  0
    6.1457    7.3681    0.0000 C   0  0
   20.4028   10.0179    0.0000 C   0  0
   19.6817    9.6049    0.0000 C   0  0
   18.9606   10.0179    0.0000 C   0  0
   18.2396    9.6049    0.0000 C   0  0
   17.5185   10.0179    0.0000 C   0  0
   16.7974    9.6049    0.0000 C   0  0
   16.0764   10.0179    0.0000 C   0  0
   15.3553    9.6049    0.0000 C   0  0
   14.6342   10.0179    0.0000 C   0  0
   13.9132    9.6049    0.0000 C   0  0
   13.1921   10.0179    0.0000 C   0  0
   12.4710    9.6049    0.0000 C   0  0
   11.7500   10.0179    0.0000 C   0  0
   11.0289    9.6049    0.0000 C   0  0
   10.3078   10.0179    0.0000 C   0  0
    9.5868    9.6049    0.0000 C   0  0
    8.8657   10.0179    0.0000 C   0  0
    8.1446    9.6049    0.0000 C   0  0
    7.4236   10.0179    0.0000 C   0  0
    6.7025    9.6049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011111

> <Synonyms>
LMGL03011111

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011111

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23811

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5389    7.3681    0.0000 C   0  0
   19.8232    6.9561    0.0000 C   0  0  1  0  0  0
   19.1079    7.3681    0.0000 C   0  0
   18.3922    6.9561    0.0000 O   0  0
   17.6769    7.3681    0.0000 C   0  0
   17.6769    8.1950    0.0000 O   0  0
   19.4097    6.2406    0.0000 O   0  0
   18.6943    5.8271    0.0000 C   0  0
   18.6943    5.0000    0.0000 O   0  0
   17.9789    6.2406    0.0000 C   0  0
   16.9614    6.9561    0.0000 C   0  0
   20.5389    8.1943    0.0000 O   0  0
   21.1230    8.7785    0.0000 C   0  0
   21.1230    9.6047    0.0000 C   0  0
   21.8386    8.3653    0.0000 O   0  0
   17.2580    5.8271    0.0000 C   0  0
   16.5369    6.2406    0.0000 C   0  0
   15.8159    5.8271    0.0000 C   0  0
   15.0948    6.2406    0.0000 C   0  0
   14.3737    5.8271    0.0000 C   0  0
   13.6527    6.2406    0.0000 C   0  0
   12.9316    5.8271    0.0000 C   0  0
   12.2106    6.2406    0.0000 C   0  0
   11.4895    5.8271    0.0000 C   0  0
   10.7685    5.8271    0.0000 C   0  0
   10.0474    6.2406    0.0000 C   0  0
    9.3263    5.8271    0.0000 C   0  0
    8.6053    5.8271    0.0000 C   0  0
    7.8842    6.2406    0.0000 C   0  0
    7.1632    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7211    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2405    7.3681    0.0000 C   0  0
   15.5194    6.9561    0.0000 C   0  0
   14.7984    7.3681    0.0000 C   0  0
   14.0773    6.9561    0.0000 C   0  0
   13.3562    7.3681    0.0000 C   0  0
   12.6352    6.9561    0.0000 C   0  0
   11.9141    7.3681    0.0000 C   0  0
   11.1931    7.3681    0.0000 C   0  0
   10.4720    6.9561    0.0000 C   0  0
    9.7510    7.3681    0.0000 C   0  0
    9.0299    6.9561    0.0000 C   0  0
    8.3088    7.3681    0.0000 C   0  0
    7.5878    6.9561    0.0000 C   0  0
    6.8667    7.3681    0.0000 C   0  0
    6.1457    6.9561    0.0000 C   0  0
   20.4026   10.0179    0.0000 C   0  0
   19.6815    9.6048    0.0000 C   0  0
   18.9605   10.0179    0.0000 C   0  0
   18.2394    9.6048    0.0000 C   0  0
   17.5183   10.0179    0.0000 C   0  0
   16.7973    9.6048    0.0000 C   0  0
   16.0762   10.0179    0.0000 C   0  0
   15.3552    9.6048    0.0000 C   0  0
   14.6341   10.0179    0.0000 C   0  0
   13.9131    9.6048    0.0000 C   0  0
   13.1920   10.0179    0.0000 C   0  0
   12.4709    9.6048    0.0000 C   0  0
   11.7499   10.0179    0.0000 C   0  0
   11.0288    9.6048    0.0000 C   0  0
   10.3078   10.0179    0.0000 C   0  0
    9.5867    9.6048    0.0000 C   0  0
    8.8657   10.0179    0.0000 C   0  0
    8.1446    9.6048    0.0000 C   0  0
    7.4236   10.0179    0.0000 C   0  0
    6.7025    9.6048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011112

> <Synonyms>
LMGL03011112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011112

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23812

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5387    7.3680    0.0000 C   0  0
   19.8230    6.9560    0.0000 C   0  0  1  0  0  0
   19.1077    7.3680    0.0000 C   0  0
   18.3920    6.9560    0.0000 O   0  0
   17.6767    7.3680    0.0000 C   0  0
   17.6767    8.1949    0.0000 O   0  0
   19.4095    6.2406    0.0000 O   0  0
   18.6941    5.8271    0.0000 C   0  0
   18.6941    5.0000    0.0000 O   0  0
   17.9787    6.2406    0.0000 C   0  0
   16.9613    6.9560    0.0000 C   0  0
   20.5387    8.1942    0.0000 O   0  0
   21.1228    8.7785    0.0000 C   0  0
   21.1228    9.6047    0.0000 C   0  0
   21.8384    8.3653    0.0000 O   0  0
   17.2578    5.8271    0.0000 C   0  0
   16.5368    6.2406    0.0000 C   0  0
   15.8157    5.8271    0.0000 C   0  0
   15.0947    6.2406    0.0000 C   0  0
   14.3736    5.8271    0.0000 C   0  0
   13.6526    6.2406    0.0000 C   0  0
   12.9315    5.8271    0.0000 C   0  0
   12.2105    6.2406    0.0000 C   0  0
   11.4894    5.8271    0.0000 C   0  0
   10.7684    5.8271    0.0000 C   0  0
   10.0473    6.2406    0.0000 C   0  0
    9.3263    5.8271    0.0000 C   0  0
    8.6052    6.2406    0.0000 C   0  0
    7.8842    5.8271    0.0000 C   0  0
    7.1631    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7210    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.2403    7.3680    0.0000 C   0  0
   15.5193    6.9560    0.0000 C   0  0
   14.7982    7.3680    0.0000 C   0  0
   14.0772    6.9560    0.0000 C   0  0
   13.3561    7.3680    0.0000 C   0  0
   12.6351    6.9560    0.0000 C   0  0
   11.9140    7.3680    0.0000 C   0  0
   11.1930    7.3680    0.0000 C   0  0
   10.4719    6.9560    0.0000 C   0  0
    9.7509    7.3680    0.0000 C   0  0
    9.0299    7.3680    0.0000 C   0  0
    8.3088    6.9560    0.0000 C   0  0
    7.5878    7.3680    0.0000 C   0  0
    6.8667    6.9560    0.0000 C   0  0
    6.1457    7.3680    0.0000 C   0  0
   20.4024   10.0178    0.0000 C   0  0
   19.6813    9.6048    0.0000 C   0  0
   18.9603   10.0178    0.0000 C   0  0
   18.2392    9.6048    0.0000 C   0  0
   17.5182   10.0178    0.0000 C   0  0
   16.7971    9.6048    0.0000 C   0  0
   16.0761   10.0178    0.0000 C   0  0
   15.3550    9.6048    0.0000 C   0  0
   14.6340   10.0178    0.0000 C   0  0
   13.9129    9.6048    0.0000 C   0  0
   13.1919   10.0178    0.0000 C   0  0
   12.4708    9.6048    0.0000 C   0  0
   11.7498   10.0178    0.0000 C   0  0
   11.0288    9.6048    0.0000 C   0  0
   10.3077   10.0178    0.0000 C   0  0
    9.5867    9.6048    0.0000 C   0  0
    8.8656   10.0178    0.0000 C   0  0
    8.1446    9.6048    0.0000 C   0  0
    7.4235   10.0178    0.0000 C   0  0
    6.7025    9.6048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011113

> <Synonyms>
LMGL03011113

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011113

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23813

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.4479    7.3542    0.0000 C   0  0
   19.7365    6.9446    0.0000 C   0  0  1  0  0  0
   19.0253    7.3542    0.0000 C   0  0
   18.3138    6.9446    0.0000 O   0  0
   17.6027    7.3542    0.0000 C   0  0
   17.6027    8.1763    0.0000 O   0  0
   19.3254    6.2334    0.0000 O   0  0
   18.6141    5.8223    0.0000 C   0  0
   18.6141    5.0000    0.0000 O   0  0
   17.9029    6.2334    0.0000 C   0  0
   16.8914    6.9446    0.0000 C   0  0
   20.4479    8.1756    0.0000 O   0  0
   21.0287    8.7564    0.0000 C   0  0
   21.0287    9.5778    0.0000 C   0  0
   21.7400    8.3456    0.0000 O   0  0
   17.1862    5.8223    0.0000 C   0  0
   16.4694    6.2334    0.0000 C   0  0
   15.7525    5.8223    0.0000 C   0  0
   15.0357    6.2334    0.0000 C   0  0
   14.3189    5.8223    0.0000 C   0  0
   13.6020    6.2334    0.0000 C   0  0
   12.8852    5.8223    0.0000 C   0  0
   12.1684    6.2334    0.0000 C   0  0
   11.4515    5.8223    0.0000 C   0  0
   10.7347    6.2334    0.0000 C   0  0
   10.0179    5.8223    0.0000 C   0  0
    9.3010    6.2334    0.0000 C   0  0
    8.5842    5.8223    0.0000 C   0  0
    7.8673    6.2334    0.0000 C   0  0
    7.1505    5.8223    0.0000 C   0  0
    6.4337    6.2334    0.0000 C   0  0
    5.7168    5.8223    0.0000 C   0  0
    5.0000    6.2334    0.0000 C   0  0
   16.1747    7.3542    0.0000 C   0  0
   15.4578    6.9446    0.0000 C   0  0
   14.7410    7.3542    0.0000 C   0  0
   14.0242    6.9446    0.0000 C   0  0
   13.3073    7.3542    0.0000 C   0  0
   12.5905    6.9446    0.0000 C   0  0
   11.8737    7.3542    0.0000 C   0  0
   11.1568    6.9446    0.0000 C   0  0
   10.4400    7.3542    0.0000 C   0  0
    9.7232    6.9446    0.0000 C   0  0
    9.0063    7.3542    0.0000 C   0  0
    8.2895    6.9446    0.0000 C   0  0
    7.5726    7.3542    0.0000 C   0  0
    6.8558    6.9446    0.0000 C   0  0
    6.1390    7.3542    0.0000 C   0  0
    5.4221    6.9446    0.0000 C   0  0
   20.3124    9.9885    0.0000 C   0  0
   19.5956    9.5779    0.0000 C   0  0
   18.8787    9.9885    0.0000 C   0  0
   18.1619    9.5779    0.0000 C   0  0
   17.4451    9.9885    0.0000 C   0  0
   16.7282    9.5779    0.0000 C   0  0
   16.0114    9.9885    0.0000 C   0  0
   15.2946    9.5779    0.0000 C   0  0
   14.5777    9.9885    0.0000 C   0  0
   13.8609    9.5779    0.0000 C   0  0
   13.1441    9.9885    0.0000 C   0  0
   12.4272    9.5779    0.0000 C   0  0
   11.7104    9.9885    0.0000 C   0  0
   10.9935    9.5779    0.0000 C   0  0
   10.2767    9.9885    0.0000 C   0  0
    9.5599    9.5779    0.0000 C   0  0
    8.8430    9.9885    0.0000 C   0  0
    8.1262    9.5779    0.0000 C   0  0
    7.4094    9.9885    0.0000 C   0  0
    6.6925    9.5779    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011114

> <Synonyms>
LMGL03011114

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011114

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23814

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.0553    7.3588    0.0000 C   0  0
   19.3425    6.9484    0.0000 C   0  0  1  0  0  0
   18.6299    7.3588    0.0000 C   0  0
   17.9170    6.9484    0.0000 O   0  0
   17.2045    7.3588    0.0000 C   0  0
   17.2045    8.1825    0.0000 O   0  0
   18.9306    6.2358    0.0000 O   0  0
   18.2179    5.8239    0.0000 C   0  0
   18.2179    5.0000    0.0000 O   0  0
   17.5054    6.2358    0.0000 C   0  0
   16.4918    6.9484    0.0000 C   0  0
   20.0553    8.1818    0.0000 O   0  0
   20.6372    8.7638    0.0000 C   0  0
   20.6372    9.5868    0.0000 C   0  0
   21.3500    8.3522    0.0000 O   0  0
   16.7872    5.8239    0.0000 C   0  0
   16.0690    6.2358    0.0000 C   0  0
   15.3507    5.8239    0.0000 C   0  0
   14.6325    6.2358    0.0000 C   0  0
   13.9142    5.8239    0.0000 C   0  0
   13.1960    6.2358    0.0000 C   0  0
   12.4777    5.8239    0.0000 C   0  0
   11.7595    6.2358    0.0000 C   0  0
   11.0412    5.8239    0.0000 C   0  0
   10.3230    6.2358    0.0000 C   0  0
    9.6048    5.8239    0.0000 C   0  0
    8.8865    6.2358    0.0000 C   0  0
    8.1683    5.8239    0.0000 C   0  0
    7.4500    6.2358    0.0000 C   0  0
    6.7318    5.8239    0.0000 C   0  0
    6.0135    6.2358    0.0000 C   0  0
    5.2953    5.8239    0.0000 C   0  0
   15.7737    7.3588    0.0000 C   0  0
   15.0554    6.9484    0.0000 C   0  0
   14.3372    7.3588    0.0000 C   0  0
   13.6189    6.9484    0.0000 C   0  0
   12.9007    7.3588    0.0000 C   0  0
   12.1825    6.9484    0.0000 C   0  0
   11.4642    7.3588    0.0000 C   0  0
   10.7460    7.3588    0.0000 C   0  0
   10.0277    6.9484    0.0000 C   0  0
    9.3095    7.3588    0.0000 C   0  0
    8.5912    6.9484    0.0000 C   0  0
    7.8730    7.3588    0.0000 C   0  0
    7.1547    6.9484    0.0000 C   0  0
    6.4365    7.3588    0.0000 C   0  0
    5.7182    6.9484    0.0000 C   0  0
    5.0000    7.3588    0.0000 C   0  0
   19.9196    9.9983    0.0000 C   0  0
   19.2013    9.5869    0.0000 C   0  0
   18.4831    9.9983    0.0000 C   0  0
   17.7648    9.5869    0.0000 C   0  0
   17.0466    9.9983    0.0000 C   0  0
   16.3283    9.5869    0.0000 C   0  0
   15.6101    9.9983    0.0000 C   0  0
   14.8918    9.5869    0.0000 C   0  0
   14.1736    9.9983    0.0000 C   0  0
   13.4553    9.5869    0.0000 C   0  0
   12.7371    9.9983    0.0000 C   0  0
   12.0189    9.5869    0.0000 C   0  0
   11.3006    9.9983    0.0000 C   0  0
   10.5824    9.5869    0.0000 C   0  0
    9.8641    9.9983    0.0000 C   0  0
    9.1459    9.5869    0.0000 C   0  0
    8.4276    9.9983    0.0000 C   0  0
    7.7094    9.5869    0.0000 C   0  0
    6.9911    9.9983    0.0000 C   0  0
    6.2729    9.5869    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011115

> <Synonyms>
LMGL03011115

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011115

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23815

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1764    7.3778    0.0000 C   0  0
   19.4578    6.9641    0.0000 C   0  0  1  0  0  0
   18.7396    7.3778    0.0000 C   0  0
   18.0210    6.9641    0.0000 O   0  0
   17.3027    7.3778    0.0000 C   0  0
   17.3027    8.2081    0.0000 O   0  0
   19.0426    6.2457    0.0000 O   0  0
   18.3242    5.8305    0.0000 C   0  0
   18.3242    5.0000    0.0000 O   0  0
   17.6060    6.2457    0.0000 C   0  0
   16.5843    6.9641    0.0000 C   0  0
   20.1764    8.2074    0.0000 O   0  0
   20.7630    8.7941    0.0000 C   0  0
   20.7630    9.6237    0.0000 C   0  0
   21.4815    8.3792    0.0000 O   0  0
   16.8820    5.8305    0.0000 C   0  0
   16.1580    6.2457    0.0000 C   0  0
   15.4340    5.8305    0.0000 C   0  0
   14.7100    6.2457    0.0000 C   0  0
   13.9859    5.8305    0.0000 C   0  0
   13.2619    6.2457    0.0000 C   0  0
   12.5379    5.8305    0.0000 C   0  0
   11.8139    5.8305    0.0000 C   0  0
   11.0898    6.2457    0.0000 C   0  0
   10.3658    5.8305    0.0000 C   0  0
    9.6418    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1937    5.8305    0.0000 C   0  0
    7.4697    5.8305    0.0000 C   0  0
    6.7457    6.2457    0.0000 C   0  0
    6.0217    5.8305    0.0000 C   0  0
   15.8604    7.3778    0.0000 C   0  0
   15.1363    6.9641    0.0000 C   0  0
   14.4123    7.3778    0.0000 C   0  0
   13.6883    6.9641    0.0000 C   0  0
   12.9643    7.3778    0.0000 C   0  0
   12.2402    6.9641    0.0000 C   0  0
   11.5162    7.3778    0.0000 C   0  0
   10.7922    7.3778    0.0000 C   0  0
   10.0682    6.9641    0.0000 C   0  0
    9.3441    7.3778    0.0000 C   0  0
    8.6201    7.3778    0.0000 C   0  0
    7.8961    6.9641    0.0000 C   0  0
    7.1721    7.3778    0.0000 C   0  0
    6.4480    6.9641    0.0000 C   0  0
    5.7240    7.3778    0.0000 C   0  0
    5.0000    6.9641    0.0000 C   0  0
   20.0396   10.0385    0.0000 C   0  0
   19.3156    9.6238    0.0000 C   0  0
   18.5915   10.0385    0.0000 C   0  0
   17.8675    9.6238    0.0000 C   0  0
   17.1435   10.0385    0.0000 C   0  0
   16.4195    9.6238    0.0000 C   0  0
   15.6954   10.0385    0.0000 C   0  0
   14.9714    9.6238    0.0000 C   0  0
   14.2474   10.0385    0.0000 C   0  0
   13.5234    9.6238    0.0000 C   0  0
   12.7993   10.0385    0.0000 C   0  0
   12.0753    9.6238    0.0000 C   0  0
   11.3513   10.0385    0.0000 C   0  0
   10.6273    9.6238    0.0000 C   0  0
    9.9032   10.0385    0.0000 C   0  0
    9.1792    9.6238    0.0000 C   0  0
    8.4552   10.0385    0.0000 C   0  0
    7.7312    9.6238    0.0000 C   0  0
    7.0072   10.0385    0.0000 C   0  0
    6.2831    9.6238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011116

> <Synonyms>
LMGL03011116

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011116

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23816

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6027    7.3778    0.0000 C   0  0
   19.8842    6.9641    0.0000 C   0  0  1  0  0  0
   19.1659    7.3778    0.0000 C   0  0
   18.4473    6.9641    0.0000 O   0  0
   17.7290    7.3778    0.0000 C   0  0
   17.7290    8.2081    0.0000 O   0  0
   19.4689    6.2457    0.0000 O   0  0
   18.7506    5.8305    0.0000 C   0  0
   18.7506    5.0000    0.0000 O   0  0
   18.0323    6.2457    0.0000 C   0  0
   17.0106    6.9641    0.0000 C   0  0
   20.6027    8.2074    0.0000 O   0  0
   21.1893    8.7941    0.0000 C   0  0
   21.1893    9.6237    0.0000 C   0  0
   21.9078    8.3792    0.0000 O   0  0
   17.3083    5.8305    0.0000 C   0  0
   16.5843    6.2457    0.0000 C   0  0
   15.8603    5.8305    0.0000 C   0  0
   15.1363    5.8305    0.0000 C   0  0
   14.4123    6.2457    0.0000 C   0  0
   13.6882    5.8305    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2402    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7922    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2867    7.3778    0.0000 C   0  0
   15.5627    6.9641    0.0000 C   0  0
   14.8386    7.3778    0.0000 C   0  0
   14.1146    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6666    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2185    6.9641    0.0000 C   0  0
   10.4945    7.3778    0.0000 C   0  0
    9.7705    6.9641    0.0000 C   0  0
    9.0465    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
   20.4659   10.0385    0.0000 C   0  0
   19.7419    9.6238    0.0000 C   0  0
   19.0178   10.0385    0.0000 C   0  0
   18.2938    9.6238    0.0000 C   0  0
   17.5698   10.0385    0.0000 C   0  0
   16.8458    9.6238    0.0000 C   0  0
   16.1218   10.0385    0.0000 C   0  0
   15.3977    9.6238    0.0000 C   0  0
   14.6737   10.0385    0.0000 C   0  0
   13.9497    9.6238    0.0000 C   0  0
   13.2257   10.0385    0.0000 C   0  0
   12.5017   10.0385    0.0000 C   0  0
   11.7776    9.6238    0.0000 C   0  0
   11.0536   10.0385    0.0000 C   0  0
   10.3296    9.6238    0.0000 C   0  0
    9.6056   10.0385    0.0000 C   0  0
    8.8816    9.6238    0.0000 C   0  0
    8.1575   10.0385    0.0000 C   0  0
    7.4335    9.6238    0.0000 C   0  0
    6.7095   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011117

> <Synonyms>
LMGL03011117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011117

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23817

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1657    7.3778    0.0000 C   0  0
   18.4471    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4688    6.2457    0.0000 O   0  0
   18.7504    5.8305    0.0000 C   0  0
   18.7504    5.0000    0.0000 O   0  0
   18.0321    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1891    8.7940    0.0000 C   0  0
   21.1891    9.6236    0.0000 C   0  0
   21.9076    8.3791    0.0000 O   0  0
   17.3082    5.8305    0.0000 C   0  0
   16.5842    6.2457    0.0000 C   0  0
   15.8602    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    6.2457    0.0000 C   0  0
   12.2401    5.8305    0.0000 C   0  0
   11.5161    6.2457    0.0000 C   0  0
   10.7921    6.2457    0.0000 C   0  0
   10.0681    5.8305    0.0000 C   0  0
    9.3441    6.2457    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1145    6.9641    0.0000 C   0  0
   13.3905    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2184    7.3778    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3778    0.0000 C   0  0
    9.0464    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
   20.4657   10.0384    0.0000 C   0  0
   19.7417    9.6237    0.0000 C   0  0
   19.0177   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456    9.6237    0.0000 C   0  0
   16.1216   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6736   10.0384    0.0000 C   0  0
   13.9496    9.6237    0.0000 C   0  0
   13.2256   10.0384    0.0000 C   0  0
   12.5016   10.0384    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295    9.6237    0.0000 C   0  0
    9.6055   10.0384    0.0000 C   0  0
    8.8815    9.6237    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
    7.4335    9.6237    0.0000 C   0  0
    6.7095   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011118

> <Synonyms>
LMGL03011118

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011118

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23818

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5390    7.3681    0.0000 C   0  0
   19.8234    6.9561    0.0000 C   0  0  1  0  0  0
   19.1080    7.3681    0.0000 C   0  0
   18.3923    6.9561    0.0000 O   0  0
   17.6770    7.3681    0.0000 C   0  0
   17.6770    8.1950    0.0000 O   0  0
   19.4098    6.2406    0.0000 O   0  0
   18.6944    5.8271    0.0000 C   0  0
   18.6944    5.0000    0.0000 O   0  0
   17.9790    6.2406    0.0000 C   0  0
   16.9615    6.9561    0.0000 C   0  0
   20.5390    8.1943    0.0000 O   0  0
   21.1232    8.7786    0.0000 C   0  0
   21.1232    9.6048    0.0000 C   0  0
   21.8387    8.3654    0.0000 O   0  0
   17.2581    5.8271    0.0000 C   0  0
   16.5370    6.2406    0.0000 C   0  0
   15.8159    5.8271    0.0000 C   0  0
   15.0949    6.2406    0.0000 C   0  0
   14.3738    5.8271    0.0000 C   0  0
   13.6528    6.2406    0.0000 C   0  0
   12.9317    5.8271    0.0000 C   0  0
   12.2106    6.2406    0.0000 C   0  0
   11.4896    5.8271    0.0000 C   0  0
   10.7685    5.8271    0.0000 C   0  0
   10.0474    6.2406    0.0000 C   0  0
    9.3264    5.8271    0.0000 C   0  0
    8.6053    5.8271    0.0000 C   0  0
    7.8843    6.2406    0.0000 C   0  0
    7.1632    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7211    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2406    7.3681    0.0000 C   0  0
   15.5195    6.9561    0.0000 C   0  0
   14.7984    7.3681    0.0000 C   0  0
   14.0774    6.9561    0.0000 C   0  0
   13.3563    7.3681    0.0000 C   0  0
   12.6353    6.9561    0.0000 C   0  0
   11.9142    7.3681    0.0000 C   0  0
   11.1931    6.9561    0.0000 C   0  0
   10.4721    7.3681    0.0000 C   0  0
    9.7510    6.9561    0.0000 C   0  0
    9.0299    7.3681    0.0000 C   0  0
    8.3089    6.9561    0.0000 C   0  0
    7.5878    7.3681    0.0000 C   0  0
    6.8668    6.9561    0.0000 C   0  0
    6.1457    7.3681    0.0000 C   0  0
   20.4027   10.0179    0.0000 C   0  0
   19.6816    9.6049    0.0000 C   0  0
   18.9606   10.0179    0.0000 C   0  0
   18.2395    9.6049    0.0000 C   0  0
   17.5185   10.0179    0.0000 C   0  0
   16.7974    9.6049    0.0000 C   0  0
   16.0763   10.0179    0.0000 C   0  0
   15.3553    9.6049    0.0000 C   0  0
   14.6342   10.0179    0.0000 C   0  0
   13.9131    9.6049    0.0000 C   0  0
   13.1921   10.0179    0.0000 C   0  0
   12.4710   10.0179    0.0000 C   0  0
   11.7500    9.6049    0.0000 C   0  0
   11.0289   10.0179    0.0000 C   0  0
   10.3078    9.6049    0.0000 C   0  0
    9.5868   10.0179    0.0000 C   0  0
    8.8657    9.6049    0.0000 C   0  0
    8.1446   10.0179    0.0000 C   0  0
    7.4236    9.6049    0.0000 C   0  0
    6.7025   10.0179    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011119

> <Synonyms>
LMGL03011119

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011119

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23819

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5388    7.3681    0.0000 C   0  0
   19.8232    6.9561    0.0000 C   0  0  1  0  0  0
   19.1078    7.3681    0.0000 C   0  0
   18.3922    6.9561    0.0000 O   0  0
   17.6768    7.3681    0.0000 C   0  0
   17.6768    8.1950    0.0000 O   0  0
   19.4097    6.2406    0.0000 O   0  0
   18.6942    5.8271    0.0000 C   0  0
   18.6942    5.0000    0.0000 O   0  0
   17.9789    6.2406    0.0000 C   0  0
   16.9614    6.9561    0.0000 C   0  0
   20.5388    8.1943    0.0000 O   0  0
   21.1230    8.7785    0.0000 C   0  0
   21.1230    9.6047    0.0000 C   0  0
   21.8385    8.3653    0.0000 O   0  0
   17.2579    5.8271    0.0000 C   0  0
   16.5369    6.2406    0.0000 C   0  0
   15.8158    5.8271    0.0000 C   0  0
   15.0947    6.2406    0.0000 C   0  0
   14.3737    5.8271    0.0000 C   0  0
   13.6526    6.2406    0.0000 C   0  0
   12.9316    5.8271    0.0000 C   0  0
   12.2105    6.2406    0.0000 C   0  0
   11.4895    5.8271    0.0000 C   0  0
   10.7684    5.8271    0.0000 C   0  0
   10.0474    6.2406    0.0000 C   0  0
    9.3263    5.8271    0.0000 C   0  0
    8.6053    6.2406    0.0000 C   0  0
    7.8842    5.8271    0.0000 C   0  0
    7.1632    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.2404    7.3681    0.0000 C   0  0
   15.5194    6.9561    0.0000 C   0  0
   14.7983    7.3681    0.0000 C   0  0
   14.0773    6.9561    0.0000 C   0  0
   13.3562    7.3681    0.0000 C   0  0
   12.6352    6.9561    0.0000 C   0  0
   11.9141    7.3681    0.0000 C   0  0
   11.1930    7.3681    0.0000 C   0  0
   10.4720    6.9561    0.0000 C   0  0
    9.7509    7.3681    0.0000 C   0  0
    9.0299    6.9561    0.0000 C   0  0
    8.3088    7.3681    0.0000 C   0  0
    7.5878    6.9561    0.0000 C   0  0
    6.8667    7.3681    0.0000 C   0  0
    6.1457    6.9561    0.0000 C   0  0
   20.4025   10.0178    0.0000 C   0  0
   19.6814    9.6048    0.0000 C   0  0
   18.9604   10.0178    0.0000 C   0  0
   18.2393    9.6048    0.0000 C   0  0
   17.5183   10.0178    0.0000 C   0  0
   16.7972    9.6048    0.0000 C   0  0
   16.0762   10.0178    0.0000 C   0  0
   15.3551    9.6048    0.0000 C   0  0
   14.6341   10.0178    0.0000 C   0  0
   13.9130    9.6048    0.0000 C   0  0
   13.1920   10.0178    0.0000 C   0  0
   12.4709   10.0178    0.0000 C   0  0
   11.7499    9.6048    0.0000 C   0  0
   11.0288   10.0178    0.0000 C   0  0
   10.3078    9.6048    0.0000 C   0  0
    9.5867   10.0178    0.0000 C   0  0
    8.8656    9.6048    0.0000 C   0  0
    8.1446   10.0178    0.0000 C   0  0
    7.4235    9.6048    0.0000 C   0  0
    6.7025   10.0178    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011120

> <Synonyms>
LMGL03011120

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011120

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23820

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5386    7.3680    0.0000 C   0  0
   19.8230    6.9560    0.0000 C   0  0  1  0  0  0
   19.1076    7.3680    0.0000 C   0  0
   18.3920    6.9560    0.0000 O   0  0
   17.6767    7.3680    0.0000 C   0  0
   17.6767    8.1949    0.0000 O   0  0
   19.4095    6.2406    0.0000 O   0  0
   18.6940    5.8271    0.0000 C   0  0
   18.6940    5.0000    0.0000 O   0  0
   17.9787    6.2406    0.0000 C   0  0
   16.9612    6.9560    0.0000 C   0  0
   20.5386    8.1942    0.0000 O   0  0
   21.1227    8.7785    0.0000 C   0  0
   21.1227    9.6047    0.0000 C   0  0
   21.8383    8.3653    0.0000 O   0  0
   17.2577    5.8271    0.0000 C   0  0
   16.5367    6.2406    0.0000 C   0  0
   15.8157    5.8271    0.0000 C   0  0
   15.0946    6.2406    0.0000 C   0  0
   14.3736    5.8271    0.0000 C   0  0
   13.6525    6.2406    0.0000 C   0  0
   12.9315    5.8271    0.0000 C   0  0
   12.2104    6.2406    0.0000 C   0  0
   11.4894    5.8271    0.0000 C   0  0
   10.7684    6.2406    0.0000 C   0  0
   10.0473    5.8271    0.0000 C   0  0
    9.3263    6.2406    0.0000 C   0  0
    8.6052    5.8271    0.0000 C   0  0
    7.8842    6.2406    0.0000 C   0  0
    7.1631    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7210    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2403    7.3680    0.0000 C   0  0
   15.5192    6.9560    0.0000 C   0  0
   14.7982    7.3680    0.0000 C   0  0
   14.0771    6.9560    0.0000 C   0  0
   13.3561    7.3680    0.0000 C   0  0
   12.6351    6.9560    0.0000 C   0  0
   11.9140    7.3680    0.0000 C   0  0
   11.1930    7.3680    0.0000 C   0  0
   10.4719    6.9560    0.0000 C   0  0
    9.7509    7.3680    0.0000 C   0  0
    9.0298    7.3680    0.0000 C   0  0
    8.3088    6.9560    0.0000 C   0  0
    7.5877    7.3680    0.0000 C   0  0
    6.8667    6.9560    0.0000 C   0  0
    6.1457    7.3680    0.0000 C   0  0
   20.4023   10.0178    0.0000 C   0  0
   19.6813    9.6048    0.0000 C   0  0
   18.9602   10.0178    0.0000 C   0  0
   18.2392    9.6048    0.0000 C   0  0
   17.5181   10.0178    0.0000 C   0  0
   16.7971    9.6048    0.0000 C   0  0
   16.0760   10.0178    0.0000 C   0  0
   15.3550    9.6048    0.0000 C   0  0
   14.6339   10.0178    0.0000 C   0  0
   13.9129    9.6048    0.0000 C   0  0
   13.1919   10.0178    0.0000 C   0  0
   12.4708   10.0178    0.0000 C   0  0
   11.7498    9.6048    0.0000 C   0  0
   11.0287   10.0178    0.0000 C   0  0
   10.3077    9.6048    0.0000 C   0  0
    9.5866   10.0178    0.0000 C   0  0
    8.8656    9.6048    0.0000 C   0  0
    8.1446   10.0178    0.0000 C   0  0
    7.4235    9.6048    0.0000 C   0  0
    6.7025   10.0178    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011121

> <Synonyms>
LMGL03011121

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011121

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23821

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.0555    7.3589    0.0000 C   0  0
   19.3426    6.9485    0.0000 C   0  0  1  0  0  0
   18.6300    7.3589    0.0000 C   0  0
   17.9172    6.9485    0.0000 O   0  0
   17.2046    7.3589    0.0000 C   0  0
   17.2046    8.1826    0.0000 O   0  0
   18.9307    6.2358    0.0000 O   0  0
   18.2180    5.8239    0.0000 C   0  0
   18.2180    5.0000    0.0000 O   0  0
   17.5055    6.2358    0.0000 C   0  0
   16.4919    6.9485    0.0000 C   0  0
   20.0555    8.1819    0.0000 O   0  0
   20.6373    8.7638    0.0000 C   0  0
   20.6373    9.5868    0.0000 C   0  0
   21.3501    8.3522    0.0000 O   0  0
   16.7873    5.8239    0.0000 C   0  0
   16.0691    6.2358    0.0000 C   0  0
   15.3508    5.8239    0.0000 C   0  0
   14.6326    6.2358    0.0000 C   0  0
   13.9143    5.8239    0.0000 C   0  0
   13.1961    6.2358    0.0000 C   0  0
   12.4778    5.8239    0.0000 C   0  0
   11.7596    6.2358    0.0000 C   0  0
   11.0413    5.8239    0.0000 C   0  0
   10.3230    6.2358    0.0000 C   0  0
    9.6048    5.8239    0.0000 C   0  0
    8.8865    6.2358    0.0000 C   0  0
    8.1683    5.8239    0.0000 C   0  0
    7.4500    6.2358    0.0000 C   0  0
    6.7318    5.8239    0.0000 C   0  0
    6.0135    6.2358    0.0000 C   0  0
    5.2953    5.8239    0.0000 C   0  0
   15.7738    7.3589    0.0000 C   0  0
   15.0555    6.9485    0.0000 C   0  0
   14.3373    7.3589    0.0000 C   0  0
   13.6190    6.9485    0.0000 C   0  0
   12.9008    7.3589    0.0000 C   0  0
   12.1825    6.9485    0.0000 C   0  0
   11.4643    7.3589    0.0000 C   0  0
   10.7460    6.9485    0.0000 C   0  0
   10.0278    7.3589    0.0000 C   0  0
    9.3095    6.9485    0.0000 C   0  0
    8.5913    7.3589    0.0000 C   0  0
    7.8730    6.9485    0.0000 C   0  0
    7.1548    7.3589    0.0000 C   0  0
    6.4365    6.9485    0.0000 C   0  0
    5.7183    7.3589    0.0000 C   0  0
    5.0000    6.9485    0.0000 C   0  0
   19.9197    9.9983    0.0000 C   0  0
   19.2014    9.5869    0.0000 C   0  0
   18.4832    9.9983    0.0000 C   0  0
   17.7649    9.5869    0.0000 C   0  0
   17.0467    9.9983    0.0000 C   0  0
   16.3284    9.5869    0.0000 C   0  0
   15.6102    9.9983    0.0000 C   0  0
   14.8919    9.5869    0.0000 C   0  0
   14.1737    9.9983    0.0000 C   0  0
   13.4554    9.5869    0.0000 C   0  0
   12.7372    9.9983    0.0000 C   0  0
   12.0189    9.9983    0.0000 C   0  0
   11.3007    9.5869    0.0000 C   0  0
   10.5824    9.9983    0.0000 C   0  0
    9.8642    9.5869    0.0000 C   0  0
    9.1459    9.9983    0.0000 C   0  0
    8.4277    9.5869    0.0000 C   0  0
    7.7094    9.9983    0.0000 C   0  0
    6.9912    9.5869    0.0000 C   0  0
    6.2729    9.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011122

> <Synonyms>
LMGL03011122

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011122

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23822

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1766    7.3778    0.0000 C   0  0
   19.4580    6.9641    0.0000 C   0  0  1  0  0  0
   18.7397    7.3778    0.0000 C   0  0
   18.0211    6.9641    0.0000 O   0  0
   17.3028    7.3778    0.0000 C   0  0
   17.3028    8.2082    0.0000 O   0  0
   19.0428    6.2457    0.0000 O   0  0
   18.3244    5.8305    0.0000 C   0  0
   18.3244    5.0000    0.0000 O   0  0
   17.6061    6.2457    0.0000 C   0  0
   16.5844    6.9641    0.0000 C   0  0
   20.1766    8.2075    0.0000 O   0  0
   20.7631    8.7941    0.0000 C   0  0
   20.7631    9.6237    0.0000 C   0  0
   21.4816    8.3792    0.0000 O   0  0
   16.8821    5.8305    0.0000 C   0  0
   16.1581    6.2457    0.0000 C   0  0
   15.4341    5.8305    0.0000 C   0  0
   14.7101    6.2457    0.0000 C   0  0
   13.9860    5.8305    0.0000 C   0  0
   13.2620    6.2457    0.0000 C   0  0
   12.5380    5.8305    0.0000 C   0  0
   11.8139    5.8305    0.0000 C   0  0
   11.0899    6.2457    0.0000 C   0  0
   10.3659    5.8305    0.0000 C   0  0
    9.6418    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1938    5.8305    0.0000 C   0  0
    7.4697    5.8305    0.0000 C   0  0
    6.7457    6.2457    0.0000 C   0  0
    6.0217    5.8305    0.0000 C   0  0
   15.8605    7.3778    0.0000 C   0  0
   15.1364    6.9641    0.0000 C   0  0
   14.4124    7.3778    0.0000 C   0  0
   13.6884    6.9641    0.0000 C   0  0
   12.9643    7.3778    0.0000 C   0  0
   12.2403    6.9641    0.0000 C   0  0
   11.5163    7.3778    0.0000 C   0  0
   10.7922    7.3778    0.0000 C   0  0
   10.0682    6.9641    0.0000 C   0  0
    9.3442    7.3778    0.0000 C   0  0
    8.6202    6.9641    0.0000 C   0  0
    7.8961    7.3778    0.0000 C   0  0
    7.1721    6.9641    0.0000 C   0  0
    6.4481    7.3778    0.0000 C   0  0
    5.7240    6.9641    0.0000 C   0  0
    5.0000    7.3778    0.0000 C   0  0
   20.0397   10.0385    0.0000 C   0  0
   19.3157    9.6238    0.0000 C   0  0
   18.5917   10.0385    0.0000 C   0  0
   17.8676    9.6238    0.0000 C   0  0
   17.1436   10.0385    0.0000 C   0  0
   16.4196    9.6238    0.0000 C   0  0
   15.6955   10.0385    0.0000 C   0  0
   14.9715    9.6238    0.0000 C   0  0
   14.2475   10.0385    0.0000 C   0  0
   13.5234    9.6238    0.0000 C   0  0
   12.7994   10.0385    0.0000 C   0  0
   12.0754   10.0385    0.0000 C   0  0
   11.3514    9.6238    0.0000 C   0  0
   10.6273   10.0385    0.0000 C   0  0
    9.9033    9.6238    0.0000 C   0  0
    9.1793   10.0385    0.0000 C   0  0
    8.4552    9.6238    0.0000 C   0  0
    7.7312   10.0385    0.0000 C   0  0
    7.0072    9.6238    0.0000 C   0  0
    6.2831   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011123

> <Synonyms>
LMGL03011123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011123

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23823

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1764    7.3778    0.0000 C   0  0
   19.4578    6.9641    0.0000 C   0  0  1  0  0  0
   18.7395    7.3778    0.0000 C   0  0
   18.0209    6.9641    0.0000 O   0  0
   17.3026    7.3778    0.0000 C   0  0
   17.3026    8.2081    0.0000 O   0  0
   19.0426    6.2457    0.0000 O   0  0
   18.3242    5.8305    0.0000 C   0  0
   18.3242    5.0000    0.0000 O   0  0
   17.6059    6.2457    0.0000 C   0  0
   16.5842    6.9641    0.0000 C   0  0
   20.1764    8.2074    0.0000 O   0  0
   20.7629    8.7941    0.0000 C   0  0
   20.7629    9.6237    0.0000 C   0  0
   21.4814    8.3792    0.0000 O   0  0
   16.8820    5.8305    0.0000 C   0  0
   16.1580    6.2457    0.0000 C   0  0
   15.4339    5.8305    0.0000 C   0  0
   14.7099    6.2457    0.0000 C   0  0
   13.9859    5.8305    0.0000 C   0  0
   13.2619    6.2457    0.0000 C   0  0
   12.5379    5.8305    0.0000 C   0  0
   11.8138    5.8305    0.0000 C   0  0
   11.0898    6.2457    0.0000 C   0  0
   10.3658    5.8305    0.0000 C   0  0
    9.6418    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1937    5.8305    0.0000 C   0  0
    7.4697    6.2457    0.0000 C   0  0
    6.7457    5.8305    0.0000 C   0  0
    6.0217    6.2457    0.0000 C   0  0
   15.8603    7.3778    0.0000 C   0  0
   15.1363    6.9641    0.0000 C   0  0
   14.4123    7.3778    0.0000 C   0  0
   13.6882    6.9641    0.0000 C   0  0
   12.9642    7.3778    0.0000 C   0  0
   12.2402    6.9641    0.0000 C   0  0
   11.5162    7.3778    0.0000 C   0  0
   10.7922    7.3778    0.0000 C   0  0
   10.0681    6.9641    0.0000 C   0  0
    9.3441    7.3778    0.0000 C   0  0
    8.6201    7.3778    0.0000 C   0  0
    7.8961    6.9641    0.0000 C   0  0
    7.1721    7.3778    0.0000 C   0  0
    6.4480    6.9641    0.0000 C   0  0
    5.7240    7.3778    0.0000 C   0  0
    5.0000    6.9641    0.0000 C   0  0
   20.0395   10.0385    0.0000 C   0  0
   19.3155    9.6238    0.0000 C   0  0
   18.5915   10.0385    0.0000 C   0  0
   17.8675    9.6238    0.0000 C   0  0
   17.1434   10.0385    0.0000 C   0  0
   16.4194    9.6238    0.0000 C   0  0
   15.6954   10.0385    0.0000 C   0  0
   14.9714    9.6238    0.0000 C   0  0
   14.2474   10.0385    0.0000 C   0  0
   13.5233    9.6238    0.0000 C   0  0
   12.7993   10.0385    0.0000 C   0  0
   12.0753   10.0385    0.0000 C   0  0
   11.3513    9.6238    0.0000 C   0  0
   10.6272   10.0385    0.0000 C   0  0
    9.9032    9.6238    0.0000 C   0  0
    9.1792   10.0385    0.0000 C   0  0
    8.4552    9.6238    0.0000 C   0  0
    7.7312   10.0385    0.0000 C   0  0
    7.0071    9.6238    0.0000 C   0  0
    6.2831   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011124

> <Synonyms>
LMGL03011124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011124

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23824

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6339    7.3826    0.0000 C   0  0
   19.9139    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3826    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7544    7.3826    0.0000 C   0  0
   17.7544    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7780    5.8322    0.0000 C   0  0
   18.7780    5.0000    0.0000 O   0  0
   18.0583    6.2482    0.0000 C   0  0
   17.0346    6.9680    0.0000 C   0  0
   20.6339    8.2138    0.0000 O   0  0
   21.2216    8.8016    0.0000 C   0  0
   21.2216    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8820    5.8322    0.0000 C   0  0
   15.1565    6.2482    0.0000 C   0  0
   14.4311    5.8322    0.0000 C   0  0
   13.7056    6.2482    0.0000 C   0  0
   12.9801    6.2482    0.0000 C   0  0
   12.2547    5.8322    0.0000 C   0  0
   11.5292    6.2482    0.0000 C   0  0
   10.8037    6.2482    0.0000 C   0  0
   10.0783    5.8322    0.0000 C   0  0
    9.3528    6.2482    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9019    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3092    7.3826    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8583    7.3826    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9564    7.3826    0.0000 C   0  0
   11.2309    6.9680    0.0000 C   0  0
   10.5055    7.3826    0.0000 C   0  0
    9.7800    6.9680    0.0000 C   0  0
    9.0545    7.3826    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3826    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
   20.4967   10.0485    0.0000 C   0  0
   19.7713    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3204    9.6330    0.0000 C   0  0
   17.5949   10.0485    0.0000 C   0  0
   16.8694    9.6330    0.0000 C   0  0
   16.1440   10.0485    0.0000 C   0  0
   15.4185    9.6330    0.0000 C   0  0
   14.6930    9.6330    0.0000 C   0  0
   13.9676   10.0485    0.0000 C   0  0
   13.2421    9.6330    0.0000 C   0  0
   12.5166    9.6330    0.0000 C   0  0
   11.7912   10.0485    0.0000 C   0  0
   11.0657    9.6330    0.0000 C   0  0
   10.3402    9.6330    0.0000 C   0  0
    9.6148   10.0485    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
    7.4384    9.6330    0.0000 C   0  0
    6.7129   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011125

> <Synonyms>
LMGL03011125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011125

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23825

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6337    7.3825    0.0000 C   0  0
   19.9137    6.9680    0.0000 C   0  0  1  0  0  0
   19.1939    7.3825    0.0000 C   0  0
   18.4739    6.9680    0.0000 O   0  0
   17.7542    7.3825    0.0000 C   0  0
   17.7542    8.2145    0.0000 O   0  0
   19.4976    6.2482    0.0000 O   0  0
   18.7778    5.8322    0.0000 C   0  0
   18.7778    5.0000    0.0000 O   0  0
   18.0581    6.2482    0.0000 C   0  0
   17.0344    6.9680    0.0000 C   0  0
   20.6337    8.2138    0.0000 O   0  0
   21.2214    8.8016    0.0000 C   0  0
   21.2214    9.6328    0.0000 C   0  0
   21.9413    8.3859    0.0000 O   0  0
   17.3327    5.8322    0.0000 C   0  0
   16.6073    6.2482    0.0000 C   0  0
   15.8818    5.8322    0.0000 C   0  0
   15.1564    6.2482    0.0000 C   0  0
   14.4309    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9800    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5291    5.8322    0.0000 C   0  0
   10.8036    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3527    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3090    7.3825    0.0000 C   0  0
   15.5836    6.9680    0.0000 C   0  0
   14.8581    7.3825    0.0000 C   0  0
   14.1327    6.9680    0.0000 C   0  0
   13.4072    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7799    7.3825    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3290    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
   20.4965   10.0485    0.0000 C   0  0
   19.7711    9.6329    0.0000 C   0  0
   19.0456   10.0485    0.0000 C   0  0
   18.3202    9.6329    0.0000 C   0  0
   17.5947   10.0485    0.0000 C   0  0
   16.8693    9.6329    0.0000 C   0  0
   16.1438   10.0485    0.0000 C   0  0
   15.4184    9.6329    0.0000 C   0  0
   14.6929    9.6329    0.0000 C   0  0
   13.9674   10.0485    0.0000 C   0  0
   13.2420    9.6329    0.0000 C   0  0
   12.5165    9.6329    0.0000 C   0  0
   11.7911   10.0485    0.0000 C   0  0
   11.0656    9.6329    0.0000 C   0  0
   10.3402    9.6329    0.0000 C   0  0
    9.6147   10.0485    0.0000 C   0  0
    8.8892    9.6329    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
    7.4383    9.6329    0.0000 C   0  0
    6.7129   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011126

> <Synonyms>
LMGL03011126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011126

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23826

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5694    7.3727    0.0000 C   0  0
   19.8524    6.9599    0.0000 C   0  0  1  0  0  0
   19.1356    7.3727    0.0000 C   0  0
   18.4186    6.9599    0.0000 O   0  0
   17.7018    7.3727    0.0000 C   0  0
   17.7018    8.2013    0.0000 O   0  0
   19.4381    6.2431    0.0000 O   0  0
   18.7212    5.8287    0.0000 C   0  0
   18.7212    5.0000    0.0000 O   0  0
   18.0045    6.2431    0.0000 C   0  0
   16.9850    6.9599    0.0000 C   0  0
   20.5694    8.2006    0.0000 O   0  0
   21.1547    8.7860    0.0000 C   0  0
   21.1547    9.6138    0.0000 C   0  0
   21.8717    8.3720    0.0000 O   0  0
   17.2821    5.8287    0.0000 C   0  0
   16.5596    6.2431    0.0000 C   0  0
   15.8371    5.8287    0.0000 C   0  0
   15.1147    6.2431    0.0000 C   0  0
   14.3922    5.8287    0.0000 C   0  0
   13.6697    6.2431    0.0000 C   0  0
   12.9472    5.8287    0.0000 C   0  0
   12.2248    6.2431    0.0000 C   0  0
   11.5023    5.8287    0.0000 C   0  0
   10.7798    5.8287    0.0000 C   0  0
   10.0573    6.2431    0.0000 C   0  0
    9.3349    5.8287    0.0000 C   0  0
    8.6124    6.2431    0.0000 C   0  0
    7.8899    5.8287    0.0000 C   0  0
    7.1674    6.2431    0.0000 C   0  0
    6.4450    5.8287    0.0000 C   0  0
    5.7225    6.2431    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2626    7.3727    0.0000 C   0  0
   15.5401    6.9599    0.0000 C   0  0
   14.8176    7.3727    0.0000 C   0  0
   14.0952    6.9599    0.0000 C   0  0
   13.3727    7.3727    0.0000 C   0  0
   12.6502    6.9599    0.0000 C   0  0
   11.9277    7.3727    0.0000 C   0  0
   11.2053    6.9599    0.0000 C   0  0
   10.4828    7.3727    0.0000 C   0  0
    9.7603    6.9599    0.0000 C   0  0
    9.0378    7.3727    0.0000 C   0  0
    8.3154    6.9599    0.0000 C   0  0
    7.5929    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
   20.4329   10.0277    0.0000 C   0  0
   19.7104    9.6139    0.0000 C   0  0
   18.9879   10.0277    0.0000 C   0  0
   18.2654    9.6139    0.0000 C   0  0
   17.5430   10.0277    0.0000 C   0  0
   16.8205    9.6139    0.0000 C   0  0
   16.0980   10.0277    0.0000 C   0  0
   15.3755    9.6139    0.0000 C   0  0
   14.6531    9.6139    0.0000 C   0  0
   13.9306   10.0277    0.0000 C   0  0
   13.2081    9.6139    0.0000 C   0  0
   12.4856    9.6139    0.0000 C   0  0
   11.7632   10.0277    0.0000 C   0  0
   11.0407    9.6139    0.0000 C   0  0
   10.3182    9.6139    0.0000 C   0  0
    9.5957   10.0277    0.0000 C   0  0
    8.8733    9.6139    0.0000 C   0  0
    8.1508   10.0277    0.0000 C   0  0
    7.4283    9.6139    0.0000 C   0  0
    6.7058   10.0277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011127

> <Synonyms>
LMGL03011127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011127

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23827

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5692    7.3727    0.0000 C   0  0
   19.8522    6.9599    0.0000 C   0  0  1  0  0  0
   19.1354    7.3727    0.0000 C   0  0
   18.4184    6.9599    0.0000 O   0  0
   17.7016    7.3727    0.0000 C   0  0
   17.7016    8.2012    0.0000 O   0  0
   19.4379    6.2430    0.0000 O   0  0
   18.7210    5.8287    0.0000 C   0  0
   18.7210    5.0000    0.0000 O   0  0
   18.0043    6.2430    0.0000 C   0  0
   16.9848    6.9599    0.0000 C   0  0
   20.5692    8.2005    0.0000 O   0  0
   21.1545    8.7859    0.0000 C   0  0
   21.1545    9.6137    0.0000 C   0  0
   21.8715    8.3719    0.0000 O   0  0
   17.2819    5.8287    0.0000 C   0  0
   16.5595    6.2430    0.0000 C   0  0
   15.8370    5.8287    0.0000 C   0  0
   15.1145    6.2430    0.0000 C   0  0
   14.3921    5.8287    0.0000 C   0  0
   13.6696    6.2430    0.0000 C   0  0
   12.9471    5.8287    0.0000 C   0  0
   12.2247    6.2430    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7797    6.2430    0.0000 C   0  0
   10.0573    5.8287    0.0000 C   0  0
    9.3348    6.2430    0.0000 C   0  0
    8.6123    5.8287    0.0000 C   0  0
    7.8899    6.2430    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4449    6.2430    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2430    0.0000 C   0  0
   16.2624    7.3727    0.0000 C   0  0
   15.5400    6.9599    0.0000 C   0  0
   14.8175    7.3727    0.0000 C   0  0
   14.0950    6.9599    0.0000 C   0  0
   13.3726    7.3727    0.0000 C   0  0
   12.6501    6.9599    0.0000 C   0  0
   11.9276    7.3727    0.0000 C   0  0
   11.2052    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7602    7.3727    0.0000 C   0  0
    9.0378    6.9599    0.0000 C   0  0
    8.3153    7.3727    0.0000 C   0  0
    7.5928    6.9599    0.0000 C   0  0
    6.8704    7.3727    0.0000 C   0  0
    6.1479    6.9599    0.0000 C   0  0
   20.4327   10.0277    0.0000 C   0  0
   19.7102    9.6138    0.0000 C   0  0
   18.9877   10.0277    0.0000 C   0  0
   18.2653    9.6138    0.0000 C   0  0
   17.5428   10.0277    0.0000 C   0  0
   16.8203    9.6138    0.0000 C   0  0
   16.0979   10.0277    0.0000 C   0  0
   15.3754    9.6138    0.0000 C   0  0
   14.6529    9.6138    0.0000 C   0  0
   13.9305   10.0277    0.0000 C   0  0
   13.2080    9.6138    0.0000 C   0  0
   12.4855    9.6138    0.0000 C   0  0
   11.7631   10.0277    0.0000 C   0  0
   11.0406    9.6138    0.0000 C   0  0
   10.3181    9.6138    0.0000 C   0  0
    9.5957   10.0277    0.0000 C   0  0
    8.8732    9.6138    0.0000 C   0  0
    8.1508   10.0277    0.0000 C   0  0
    7.4283    9.6138    0.0000 C   0  0
    6.7058   10.0277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011128

> <Synonyms>
LMGL03011128

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011128

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23828

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8784    7.3777    0.0000 C   0  0
   19.1598    6.9641    0.0000 C   0  0  1  0  0  0
   18.4415    7.3777    0.0000 C   0  0
   17.7230    6.9641    0.0000 O   0  0
   17.0047    7.3777    0.0000 C   0  0
   17.0047    8.2080    0.0000 O   0  0
   18.7446    6.2457    0.0000 O   0  0
   18.0262    5.8305    0.0000 C   0  0
   18.0262    5.0000    0.0000 O   0  0
   17.3080    6.2457    0.0000 C   0  0
   16.2863    6.9641    0.0000 C   0  0
   19.8784    8.2073    0.0000 O   0  0
   20.4649    8.7940    0.0000 C   0  0
   20.4649    9.6236    0.0000 C   0  0
   21.1834    8.3791    0.0000 O   0  0
   16.5841    5.8305    0.0000 C   0  0
   15.8601    6.2457    0.0000 C   0  0
   15.1361    5.8305    0.0000 C   0  0
   14.4121    6.2457    0.0000 C   0  0
   13.6880    5.8305    0.0000 C   0  0
   12.9640    6.2457    0.0000 C   0  0
   12.2400    5.8305    0.0000 C   0  0
   11.5160    6.2457    0.0000 C   0  0
   10.7920    5.8305    0.0000 C   0  0
   10.0680    6.2457    0.0000 C   0  0
    9.3440    5.8305    0.0000 C   0  0
    8.6200    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   15.5624    7.3777    0.0000 C   0  0
   14.8384    6.9641    0.0000 C   0  0
   14.1144    7.3777    0.0000 C   0  0
   13.3904    6.9641    0.0000 C   0  0
   12.6664    7.3777    0.0000 C   0  0
   11.9424    6.9641    0.0000 C   0  0
   11.2184    7.3777    0.0000 C   0  0
   10.4944    7.3777    0.0000 C   0  0
    9.7704    6.9641    0.0000 C   0  0
    9.0464    7.3777    0.0000 C   0  0
    8.3224    7.3777    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3777    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
    5.4264    7.3777    0.0000 C   0  0
   19.7415   10.0384    0.0000 C   0  0
   19.0175    9.6237    0.0000 C   0  0
   18.2935   10.0384    0.0000 C   0  0
   17.5695    9.6237    0.0000 C   0  0
   16.8455   10.0384    0.0000 C   0  0
   16.1215    9.6237    0.0000 C   0  0
   15.3975   10.0384    0.0000 C   0  0
   14.6735    9.6237    0.0000 C   0  0
   13.9495    9.6237    0.0000 C   0  0
   13.2255   10.0384    0.0000 C   0  0
   12.5015    9.6237    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295    9.6237    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575    9.6237    0.0000 C   0  0
    7.4335   10.0384    0.0000 C   0  0
    6.7095    9.6237    0.0000 C   0  0
    5.9855   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011129

> <Synonyms>
LMGL03011129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011129

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23829

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2071    7.3826    0.0000 C   0  0
   19.4870    6.9681    0.0000 C   0  0  1  0  0  0
   18.7673    7.3826    0.0000 C   0  0
   18.0472    6.9681    0.0000 O   0  0
   17.3275    7.3826    0.0000 C   0  0
   17.3275    8.2146    0.0000 O   0  0
   19.0710    6.2482    0.0000 O   0  0
   18.3511    5.8322    0.0000 C   0  0
   18.3511    5.0000    0.0000 O   0  0
   17.6314    6.2482    0.0000 C   0  0
   16.6077    6.9681    0.0000 C   0  0
   20.2071    8.2139    0.0000 O   0  0
   20.7948    8.8017    0.0000 C   0  0
   20.7948    9.6330    0.0000 C   0  0
   21.5148    8.3860    0.0000 O   0  0
   16.9060    5.8322    0.0000 C   0  0
   16.1805    6.2482    0.0000 C   0  0
   15.4550    5.8322    0.0000 C   0  0
   14.7296    6.2482    0.0000 C   0  0
   14.0041    5.8322    0.0000 C   0  0
   13.2786    6.2482    0.0000 C   0  0
   12.5531    5.8322    0.0000 C   0  0
   11.8276    5.8322    0.0000 C   0  0
   11.1021    6.2482    0.0000 C   0  0
   10.3767    5.8322    0.0000 C   0  0
    9.6512    5.8322    0.0000 C   0  0
    8.9257    6.2482    0.0000 C   0  0
    8.2002    5.8322    0.0000 C   0  0
    7.4747    5.8322    0.0000 C   0  0
    6.7492    6.2482    0.0000 C   0  0
    6.0237    5.8322    0.0000 C   0  0
   15.8823    7.3826    0.0000 C   0  0
   15.1568    6.9681    0.0000 C   0  0
   14.4313    7.3826    0.0000 C   0  0
   13.7058    6.9681    0.0000 C   0  0
   12.9803    7.3826    0.0000 C   0  0
   12.2549    6.9681    0.0000 C   0  0
   11.5294    7.3826    0.0000 C   0  0
   10.8039    6.9681    0.0000 C   0  0
   10.0784    7.3826    0.0000 C   0  0
    9.3529    6.9681    0.0000 C   0  0
    8.6274    7.3826    0.0000 C   0  0
    7.9019    6.9681    0.0000 C   0  0
    7.1765    7.3826    0.0000 C   0  0
    6.4510    6.9681    0.0000 C   0  0
    5.7255    7.3826    0.0000 C   0  0
    5.0000    6.9681    0.0000 C   0  0
   20.0699   10.0487    0.0000 C   0  0
   19.3445    9.6331    0.0000 C   0  0
   18.6190   10.0487    0.0000 C   0  0
   17.8935    9.6331    0.0000 C   0  0
   17.1680   10.0487    0.0000 C   0  0
   16.4425    9.6331    0.0000 C   0  0
   15.7170   10.0487    0.0000 C   0  0
   14.9915    9.6331    0.0000 C   0  0
   14.2661    9.6331    0.0000 C   0  0
   13.5406   10.0487    0.0000 C   0  0
   12.8151    9.6331    0.0000 C   0  0
   12.0896    9.6331    0.0000 C   0  0
   11.3641   10.0487    0.0000 C   0  0
   10.6386    9.6331    0.0000 C   0  0
    9.9131    9.6331    0.0000 C   0  0
    9.1877   10.0487    0.0000 C   0  0
    8.4622    9.6331    0.0000 C   0  0
    7.7367   10.0487    0.0000 C   0  0
    7.0112    9.6331    0.0000 C   0  0
    6.2857   10.0487    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011130

> <Synonyms>
LMGL03011130

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011130

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23830

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2069    7.3826    0.0000 C   0  0
   19.4868    6.9681    0.0000 C   0  0  1  0  0  0
   18.7671    7.3826    0.0000 C   0  0
   18.0471    6.9681    0.0000 O   0  0
   17.3273    7.3826    0.0000 C   0  0
   17.3273    8.2146    0.0000 O   0  0
   19.0708    6.2482    0.0000 O   0  0
   18.3510    5.8322    0.0000 C   0  0
   18.3510    5.0000    0.0000 O   0  0
   17.6312    6.2482    0.0000 C   0  0
   16.6075    6.9681    0.0000 C   0  0
   20.2069    8.2139    0.0000 O   0  0
   20.7946    8.8017    0.0000 C   0  0
   20.7946    9.6330    0.0000 C   0  0
   21.5145    8.3860    0.0000 O   0  0
   16.9059    5.8322    0.0000 C   0  0
   16.1804    6.2482    0.0000 C   0  0
   15.4549    5.8322    0.0000 C   0  0
   14.7294    6.2482    0.0000 C   0  0
   14.0040    5.8322    0.0000 C   0  0
   13.2785    6.2482    0.0000 C   0  0
   12.5530    5.8322    0.0000 C   0  0
   11.8275    5.8322    0.0000 C   0  0
   11.1021    6.2482    0.0000 C   0  0
   10.3766    5.8322    0.0000 C   0  0
    9.6511    5.8322    0.0000 C   0  0
    8.9256    6.2482    0.0000 C   0  0
    8.2002    5.8322    0.0000 C   0  0
    7.4747    6.2482    0.0000 C   0  0
    6.7492    5.8322    0.0000 C   0  0
    6.0237    6.2482    0.0000 C   0  0
   15.8821    7.3826    0.0000 C   0  0
   15.1567    6.9681    0.0000 C   0  0
   14.4312    7.3826    0.0000 C   0  0
   13.7057    6.9681    0.0000 C   0  0
   12.9802    7.3826    0.0000 C   0  0
   12.2548    6.9681    0.0000 C   0  0
   11.5293    7.3826    0.0000 C   0  0
   10.8038    7.3826    0.0000 C   0  0
   10.0783    6.9681    0.0000 C   0  0
    9.3529    7.3826    0.0000 C   0  0
    8.6274    6.9681    0.0000 C   0  0
    7.9019    7.3826    0.0000 C   0  0
    7.1764    6.9681    0.0000 C   0  0
    6.4510    7.3826    0.0000 C   0  0
    5.7255    6.9681    0.0000 C   0  0
    5.0000    7.3826    0.0000 C   0  0
   20.0697   10.0486    0.0000 C   0  0
   19.3443    9.6331    0.0000 C   0  0
   18.6188   10.0486    0.0000 C   0  0
   17.8933    9.6331    0.0000 C   0  0
   17.1678   10.0486    0.0000 C   0  0
   16.4424    9.6331    0.0000 C   0  0
   15.7169   10.0486    0.0000 C   0  0
   14.9914    9.6331    0.0000 C   0  0
   14.2659    9.6331    0.0000 C   0  0
   13.5405   10.0486    0.0000 C   0  0
   12.8150    9.6331    0.0000 C   0  0
   12.0895    9.6331    0.0000 C   0  0
   11.3640   10.0486    0.0000 C   0  0
   10.6386    9.6331    0.0000 C   0  0
    9.9131    9.6331    0.0000 C   0  0
    9.1876   10.0486    0.0000 C   0  0
    8.4621    9.6331    0.0000 C   0  0
    7.7367   10.0486    0.0000 C   0  0
    7.0112    9.6331    0.0000 C   0  0
    6.2857   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011131

> <Synonyms>
LMGL03011131

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011131

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23831

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5715    7.3730    0.0000 C   0  0
   19.8544    6.9602    0.0000 C   0  0  1  0  0  0
   19.1375    7.3730    0.0000 C   0  0
   18.4204    6.9602    0.0000 O   0  0
   17.7035    7.3730    0.0000 C   0  0
   17.7035    8.2017    0.0000 O   0  0
   19.4400    6.2432    0.0000 O   0  0
   18.7230    5.8288    0.0000 C   0  0
   18.7230    5.0000    0.0000 O   0  0
   18.0062    6.2432    0.0000 C   0  0
   16.9866    6.9602    0.0000 C   0  0
   20.5715    8.2010    0.0000 O   0  0
   21.1569    8.7865    0.0000 C   0  0
   21.1569    9.6144    0.0000 C   0  0
   21.8739    8.3724    0.0000 O   0  0
   17.2837    5.8288    0.0000 C   0  0
   16.5611    6.2432    0.0000 C   0  0
   15.8386    5.8288    0.0000 C   0  0
   15.1160    6.2432    0.0000 C   0  0
   14.3934    5.8288    0.0000 C   0  0
   13.6709    6.2432    0.0000 C   0  0
   12.9483    5.8288    0.0000 C   0  0
   12.2257    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7806    5.8288    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6129    5.8288    0.0000 C   0  0
    7.8903    6.2432    0.0000 C   0  0
    7.1677    5.8288    0.0000 C   0  0
    6.4451    6.2432    0.0000 C   0  0
    5.7226    5.8288    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
   16.2641    7.3730    0.0000 C   0  0
   15.5415    6.9602    0.0000 C   0  0
   14.8189    7.3730    0.0000 C   0  0
   14.0964    6.9602    0.0000 C   0  0
   13.3738    7.3730    0.0000 C   0  0
   12.6512    6.9602    0.0000 C   0  0
   11.9287    7.3730    0.0000 C   0  0
   11.2061    6.9602    0.0000 C   0  0
   10.4835    7.3730    0.0000 C   0  0
    9.7609    6.9602    0.0000 C   0  0
    9.0384    7.3730    0.0000 C   0  0
    8.3158    6.9602    0.0000 C   0  0
    7.5932    7.3730    0.0000 C   0  0
    6.8707    6.9602    0.0000 C   0  0
   20.4349   10.0284    0.0000 C   0  0
   19.7124    9.6145    0.0000 C   0  0
   18.9898   10.0284    0.0000 C   0  0
   18.2672    9.6145    0.0000 C   0  0
   17.5446   10.0284    0.0000 C   0  0
   16.8221    9.6145    0.0000 C   0  0
   16.0995   10.0284    0.0000 C   0  0
   15.3769    9.6145    0.0000 C   0  0
   14.6544   10.0284    0.0000 C   0  0
   13.9318    9.6145    0.0000 C   0  0
   13.2092   10.0284    0.0000 C   0  0
   12.4866   10.0284    0.0000 C   0  0
   11.7641    9.6145    0.0000 C   0  0
   11.0415   10.0284    0.0000 C   0  0
   10.3189   10.0284    0.0000 C   0  0
    9.5964    9.6145    0.0000 C   0  0
    8.8738   10.0284    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4286   10.0284    0.0000 C   0  0
    6.7061    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011132

> <Synonyms>
LMGL03011132

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011132

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23832

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.5713    7.3730    0.0000 C   0  0
   19.8542    6.9601    0.0000 C   0  0  1  0  0  0
   19.1373    7.3730    0.0000 C   0  0
   18.4202    6.9601    0.0000 O   0  0
   17.7033    7.3730    0.0000 C   0  0
   17.7033    8.2017    0.0000 O   0  0
   19.4398    6.2432    0.0000 O   0  0
   18.7228    5.8288    0.0000 C   0  0
   18.7228    5.0000    0.0000 O   0  0
   18.0060    6.2432    0.0000 C   0  0
   16.9864    6.9601    0.0000 C   0  0
   20.5713    8.2009    0.0000 O   0  0
   21.1567    8.7864    0.0000 C   0  0
   21.1567    9.6144    0.0000 C   0  0
   21.8737    8.3724    0.0000 O   0  0
   17.2835    5.8288    0.0000 C   0  0
   16.5610    6.2432    0.0000 C   0  0
   15.8384    5.8288    0.0000 C   0  0
   15.1159    6.2432    0.0000 C   0  0
   14.3933    5.8288    0.0000 C   0  0
   13.6707    6.2432    0.0000 C   0  0
   12.9482    5.8288    0.0000 C   0  0
   12.2256    6.2432    0.0000 C   0  0
   11.5031    5.8288    0.0000 C   0  0
   10.7805    5.8288    0.0000 C   0  0
   10.0579    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6128    6.2432    0.0000 C   0  0
    7.8902    5.8288    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8288    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8288    0.0000 C   0  0
   16.2639    7.3730    0.0000 C   0  0
   15.5414    6.9601    0.0000 C   0  0
   14.8188    7.3730    0.0000 C   0  0
   14.0962    6.9601    0.0000 C   0  0
   13.3737    7.3730    0.0000 C   0  0
   12.6511    6.9601    0.0000 C   0  0
   11.9286    7.3730    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4834    6.9601    0.0000 C   0  0
    9.7609    7.3730    0.0000 C   0  0
    9.0383    6.9601    0.0000 C   0  0
    8.3158    7.3730    0.0000 C   0  0
    7.5932    6.9601    0.0000 C   0  0
    6.8706    7.3730    0.0000 C   0  0
   20.4347   10.0283    0.0000 C   0  0
   19.7122    9.6145    0.0000 C   0  0
   18.9896   10.0283    0.0000 C   0  0
   18.2670    9.6145    0.0000 C   0  0
   17.5445   10.0283    0.0000 C   0  0
   16.8219    9.6145    0.0000 C   0  0
   16.0993   10.0283    0.0000 C   0  0
   15.3768    9.6145    0.0000 C   0  0
   14.6542   10.0283    0.0000 C   0  0
   13.9317    9.6145    0.0000 C   0  0
   13.2091   10.0283    0.0000 C   0  0
   12.4865   10.0283    0.0000 C   0  0
   11.7640    9.6145    0.0000 C   0  0
   11.0414   10.0283    0.0000 C   0  0
   10.3189   10.0283    0.0000 C   0  0
    9.5963    9.6145    0.0000 C   0  0
    8.8737   10.0283    0.0000 C   0  0
    8.1512    9.6145    0.0000 C   0  0
    7.4286   10.0283    0.0000 C   0  0
    6.7060    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011133

> <Synonyms>
LMGL03011133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011133

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
23833

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5085    7.3634    0.0000 C   0  0
   19.7942    6.9522    0.0000 C   0  0  1  0  0  0
   19.0803    7.3634    0.0000 C   0  0
   18.3660    6.9522    0.0000 O   0  0
   17.6521    7.3634    0.0000 C   0  0
   17.6521    8.1887    0.0000 O   0  0
   19.3815    6.2382    0.0000 O   0  0
   18.6675    5.8255    0.0000 C   0  0
   18.6675    5.0000    0.0000 O   0  0
   17.9535    6.2382    0.0000 C   0  0
   16.9380    6.9522    0.0000 C   0  0
   20.5085    8.1880    0.0000 O   0  0
   21.0915    8.7711    0.0000 C   0  0
   21.0915    9.5957    0.0000 C   0  0
   21.8057    8.3588    0.0000 O   0  0
   17.2340    5.8255    0.0000 C   0  0
   16.5143    6.2382    0.0000 C   0  0
   15.7947    5.8255    0.0000 C   0  0
   15.0751    6.2382    0.0000 C   0  0
   14.3554    5.8255    0.0000 C   0  0
   13.6358    6.2382    0.0000 C   0  0
   12.9161    5.8255    0.0000 C   0  0
   12.1965    6.2382    0.0000 C   0  0
   11.4768    5.8255    0.0000 C   0  0
   10.7572    6.2382    0.0000 C   0  0
   10.0375    5.8255    0.0000 C   0  0
    9.3179    6.2382    0.0000 C   0  0
    8.5982    5.8255    0.0000 C   0  0
    7.8786    6.2382    0.0000 C   0  0
    7.1589    5.8255    0.0000 C   0  0
    6.4393    6.2382    0.0000 C   0  0
    5.7196    5.8255    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
   16.2185    7.3634    0.0000 C   0  0
   15.4988    6.9522    0.0000 C   0  0
   14.7792    7.3634    0.0000 C   0  0
   14.0596    6.9522    0.0000 C   0  0
   13.3399    7.3634    0.0000 C   0  0
   12.6203    6.9522    0.0000 C   0  0
   11.9006    7.3634    0.0000 C   0  0
   11.1810    6.9522    0.0000 C   0  0
   10.4613    7.3634    0.0000 C   0  0
    9.7417    6.9522    0.0000 C   0  0
    9.0220    7.3634    0.0000 C   0  0
    8.3024    6.9522    0.0000 C   0  0
    7.5827    7.3634    0.0000 C   0  0
    6.8631    6.9522    0.0000 C   0  0
    6.1434    7.3634    0.0000 C   0  0
   20.3725   10.0080    0.0000 C   0  0
   19.6528    9.5958    0.0000 C   0  0
   18.9332   10.0080    0.0000 C   0  0
   18.2135    9.5958    0.0000 C   0  0
   17.4939   10.0080    0.0000 C   0  0
   16.7742    9.5958    0.0000 C   0  0
   16.0546   10.0080    0.0000 C   0  0
   15.3349    9.5958    0.0000 C   0  0
   14.6153   10.0080    0.0000 C   0  0
   13.8956    9.5958    0.0000 C   0  0
   13.1760   10.0080    0.0000 C   0  0
   12.4563   10.0080    0.0000 C   0  0
   11.7367    9.5958    0.0000 C   0  0
   11.0170   10.0080    0.0000 C   0  0
   10.2974   10.0080    0.0000 C   0  0
    9.5778    9.5958    0.0000 C   0  0
    8.8581   10.0080    0.0000 C   0  0
    8.1385    9.5958    0.0000 C   0  0
    7.4188   10.0080    0.0000 C   0  0
    6.6992    9.5958    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011134

> <Synonyms>
LMGL03011134

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23834

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8193    7.3683    0.0000 C   0  0
   19.1036    6.9563    0.0000 C   0  0  1  0  0  0
   18.3882    7.3683    0.0000 C   0  0
   17.6725    6.9563    0.0000 O   0  0
   16.9571    7.3683    0.0000 C   0  0
   16.9571    8.1953    0.0000 O   0  0
   18.6901    6.2407    0.0000 O   0  0
   17.9746    5.8272    0.0000 C   0  0
   17.9746    5.0000    0.0000 O   0  0
   17.2591    6.2407    0.0000 C   0  0
   16.2415    6.9563    0.0000 C   0  0
   19.8193    8.1946    0.0000 O   0  0
   20.4036    8.7789    0.0000 C   0  0
   20.4036    9.6052    0.0000 C   0  0
   21.1192    8.3657    0.0000 O   0  0
   16.5381    5.8272    0.0000 C   0  0
   15.8170    6.2407    0.0000 C   0  0
   15.0958    5.8272    0.0000 C   0  0
   14.3747    6.2407    0.0000 C   0  0
   13.6536    5.8272    0.0000 C   0  0
   12.9324    6.2407    0.0000 C   0  0
   12.2113    5.8272    0.0000 C   0  0
   11.4902    6.2407    0.0000 C   0  0
   10.7690    5.8272    0.0000 C   0  0
   10.0479    6.2407    0.0000 C   0  0
    9.3268    5.8272    0.0000 C   0  0
    8.6057    6.2407    0.0000 C   0  0
    7.8845    5.8272    0.0000 C   0  0
    7.1634    6.2407    0.0000 C   0  0
    6.4423    5.8272    0.0000 C   0  0
    5.7211    6.2407    0.0000 C   0  0
    5.0000    5.8272    0.0000 C   0  0
   15.5205    7.3683    0.0000 C   0  0
   14.7994    6.9563    0.0000 C   0  0
   14.0782    7.3683    0.0000 C   0  0
   13.3571    6.9563    0.0000 C   0  0
   12.6360    7.3683    0.0000 C   0  0
   11.9148    6.9563    0.0000 C   0  0
   11.1937    7.3683    0.0000 C   0  0
   10.4726    7.3683    0.0000 C   0  0
    9.7515    6.9563    0.0000 C   0  0
    9.0303    7.3683    0.0000 C   0  0
    8.3092    6.9563    0.0000 C   0  0
    7.5881    7.3683    0.0000 C   0  0
    6.8669    6.9563    0.0000 C   0  0
    6.1458    7.3683    0.0000 C   0  0
    5.4247    6.9563    0.0000 C   0  0
   19.6830   10.0184    0.0000 C   0  0
   18.9619    9.6053    0.0000 C   0  0
   18.2408   10.0184    0.0000 C   0  0
   17.5196    9.6053    0.0000 C   0  0
   16.7985   10.0184    0.0000 C   0  0
   16.0774    9.6053    0.0000 C   0  0
   15.3562   10.0184    0.0000 C   0  0
   14.6351    9.6053    0.0000 C   0  0
   13.9140   10.0184    0.0000 C   0  0
   13.1929    9.6053    0.0000 C   0  0
   12.4717   10.0184    0.0000 C   0  0
   11.7506   10.0184    0.0000 C   0  0
   11.0295    9.6053    0.0000 C   0  0
   10.3083   10.0184    0.0000 C   0  0
    9.5872   10.0184    0.0000 C   0  0
    8.8661    9.6053    0.0000 C   0  0
    8.1449   10.0184    0.0000 C   0  0
    7.4238    9.6053    0.0000 C   0  0
    6.7027   10.0184    0.0000 C   0  0
    5.9815    9.6053    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011135

> <Synonyms>
LMGL03011135

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011135

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23835

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5136    7.3879    0.0000 C   0  0
   18.7920    6.9724    0.0000 C   0  0  1  0  0  0
   18.0706    7.3879    0.0000 C   0  0
   17.3490    6.9724    0.0000 O   0  0
   16.6277    7.3879    0.0000 C   0  0
   16.6277    8.2217    0.0000 O   0  0
   18.3750    6.2510    0.0000 O   0  0
   17.6536    5.8340    0.0000 C   0  0
   17.6536    5.0000    0.0000 O   0  0
   16.9322    6.2510    0.0000 C   0  0
   15.9062    6.9724    0.0000 C   0  0
   19.5136    8.2210    0.0000 O   0  0
   20.1027    8.8102    0.0000 C   0  0
   20.1027    9.6433    0.0000 C   0  0
   20.8242    8.3935    0.0000 O   0  0
   16.2053    5.8340    0.0000 C   0  0
   15.4782    6.2510    0.0000 C   0  0
   14.7511    5.8340    0.0000 C   0  0
   14.0240    6.2510    0.0000 C   0  0
   13.2969    5.8340    0.0000 C   0  0
   12.5698    6.2510    0.0000 C   0  0
   11.8427    5.8340    0.0000 C   0  0
   11.1156    5.8340    0.0000 C   0  0
   10.3885    6.2510    0.0000 C   0  0
    9.6615    5.8340    0.0000 C   0  0
    8.9344    5.8340    0.0000 C   0  0
    8.2073    6.2510    0.0000 C   0  0
    7.4802    5.8340    0.0000 C   0  0
    6.7531    5.8340    0.0000 C   0  0
    6.0260    6.2510    0.0000 C   0  0
    5.2989    5.8340    0.0000 C   0  0
   15.1793    7.3879    0.0000 C   0  0
   14.4522    6.9724    0.0000 C   0  0
   13.7251    7.3879    0.0000 C   0  0
   12.9980    6.9724    0.0000 C   0  0
   12.2709    7.3879    0.0000 C   0  0
   11.5438    6.9724    0.0000 C   0  0
   10.8167    7.3879    0.0000 C   0  0
   10.0896    7.3879    0.0000 C   0  0
    9.3625    6.9724    0.0000 C   0  0
    8.6354    7.3879    0.0000 C   0  0
    7.9084    7.3879    0.0000 C   0  0
    7.1813    6.9724    0.0000 C   0  0
    6.4542    7.3879    0.0000 C   0  0
    5.7271    6.9724    0.0000 C   0  0
    5.0000    7.3879    0.0000 C   0  0
   19.3762   10.0598    0.0000 C   0  0
   18.6491    9.6434    0.0000 C   0  0
   17.9220   10.0598    0.0000 C   0  0
   17.1949    9.6434    0.0000 C   0  0
   16.4678   10.0598    0.0000 C   0  0
   15.7407    9.6434    0.0000 C   0  0
   15.0136   10.0598    0.0000 C   0  0
   14.2866    9.6434    0.0000 C   0  0
   13.5595   10.0598    0.0000 C   0  0
   12.8324    9.6434    0.0000 C   0  0
   12.1053   10.0598    0.0000 C   0  0
   11.3782   10.0598    0.0000 C   0  0
   10.6511    9.6434    0.0000 C   0  0
    9.9240   10.0598    0.0000 C   0  0
    9.1969   10.0598    0.0000 C   0  0
    8.4698    9.6434    0.0000 C   0  0
    7.7427   10.0598    0.0000 C   0  0
    7.0157    9.6434    0.0000 C   0  0
    6.2886   10.0598    0.0000 C   0  0
    5.5615    9.6434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011136

> <Synonyms>
LMGL03011136

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011136

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23836

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1464    7.3731    0.0000 C   0  0
   19.4292    6.9602    0.0000 C   0  0  1  0  0  0
   18.7124    7.3731    0.0000 C   0  0
   17.9952    6.9602    0.0000 O   0  0
   17.2783    7.3731    0.0000 C   0  0
   17.2783    8.2018    0.0000 O   0  0
   19.0149    6.2433    0.0000 O   0  0
   18.2979    5.8289    0.0000 C   0  0
   18.2979    5.0000    0.0000 O   0  0
   17.5810    6.2433    0.0000 C   0  0
   16.5614    6.9602    0.0000 C   0  0
   20.1464    8.2011    0.0000 O   0  0
   20.7318    8.7866    0.0000 C   0  0
   20.7318    9.6145    0.0000 C   0  0
   21.4489    8.3725    0.0000 O   0  0
   16.8585    5.8289    0.0000 C   0  0
   16.1359    6.2433    0.0000 C   0  0
   15.4133    5.8289    0.0000 C   0  0
   14.6907    6.2433    0.0000 C   0  0
   13.9682    5.8289    0.0000 C   0  0
   13.2456    6.2433    0.0000 C   0  0
   12.5230    5.8289    0.0000 C   0  0
   11.8004    5.8289    0.0000 C   0  0
   11.0778    6.2433    0.0000 C   0  0
   10.3552    5.8289    0.0000 C   0  0
    9.6326    5.8289    0.0000 C   0  0
    8.9100    6.2433    0.0000 C   0  0
    8.1874    5.8289    0.0000 C   0  0
    7.4648    6.2433    0.0000 C   0  0
    6.7422    5.8289    0.0000 C   0  0
    6.0197    6.2433    0.0000 C   0  0
   15.8389    7.3731    0.0000 C   0  0
   15.1163    6.9602    0.0000 C   0  0
   14.3937    7.3731    0.0000 C   0  0
   13.6711    6.9602    0.0000 C   0  0
   12.9485    7.3731    0.0000 C   0  0
   12.2259    6.9602    0.0000 C   0  0
   11.5033    7.3731    0.0000 C   0  0
   10.7807    6.9602    0.0000 C   0  0
   10.0581    7.3731    0.0000 C   0  0
    9.3355    6.9602    0.0000 C   0  0
    8.6130    7.3731    0.0000 C   0  0
    7.8904    6.9602    0.0000 C   0  0
    7.1678    7.3731    0.0000 C   0  0
    6.4452    6.9602    0.0000 C   0  0
    5.7226    7.3731    0.0000 C   0  0
    5.0000    6.9602    0.0000 C   0  0
   20.0098   10.0285    0.0000 C   0  0
   19.2872    9.6146    0.0000 C   0  0
   18.5646   10.0285    0.0000 C   0  0
   17.8420    9.6146    0.0000 C   0  0
   17.1195   10.0285    0.0000 C   0  0
   16.3969    9.6146    0.0000 C   0  0
   15.6743   10.0285    0.0000 C   0  0
   14.9517    9.6146    0.0000 C   0  0
   14.2291   10.0285    0.0000 C   0  0
   13.5065    9.6146    0.0000 C   0  0
   12.7839   10.0285    0.0000 C   0  0
   12.0613   10.0285    0.0000 C   0  0
   11.3387    9.6146    0.0000 C   0  0
   10.6161   10.0285    0.0000 C   0  0
    9.8935   10.0285    0.0000 C   0  0
    9.1710    9.6146    0.0000 C   0  0
    8.4484   10.0285    0.0000 C   0  0
    7.7258    9.6146    0.0000 C   0  0
    7.0032   10.0285    0.0000 C   0  0
    6.2806    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011137

> <Synonyms>
LMGL03011137

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23837

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1462    7.3731    0.0000 C   0  0
   19.4290    6.9602    0.0000 C   0  0  1  0  0  0
   18.7122    7.3731    0.0000 C   0  0
   17.9950    6.9602    0.0000 O   0  0
   17.2782    7.3731    0.0000 C   0  0
   17.2782    8.2017    0.0000 O   0  0
   19.0147    6.2432    0.0000 O   0  0
   18.2977    5.8289    0.0000 C   0  0
   18.2977    5.0000    0.0000 O   0  0
   17.5808    6.2432    0.0000 C   0  0
   16.5612    6.9602    0.0000 C   0  0
   20.1462    8.2010    0.0000 O   0  0
   20.7316    8.7865    0.0000 C   0  0
   20.7316    9.6145    0.0000 C   0  0
   21.4487    8.3724    0.0000 O   0  0
   16.8584    5.8289    0.0000 C   0  0
   16.1358    6.2432    0.0000 C   0  0
   15.4132    5.8289    0.0000 C   0  0
   14.6906    6.2432    0.0000 C   0  0
   13.9680    5.8289    0.0000 C   0  0
   13.2455    6.2432    0.0000 C   0  0
   12.5229    5.8289    0.0000 C   0  0
   11.8003    5.8289    0.0000 C   0  0
   11.0777    6.2432    0.0000 C   0  0
   10.3551    5.8289    0.0000 C   0  0
    9.6325    6.2432    0.0000 C   0  0
    8.9100    5.8289    0.0000 C   0  0
    8.1874    6.2432    0.0000 C   0  0
    7.4648    5.8289    0.0000 C   0  0
    6.7422    6.2432    0.0000 C   0  0
    6.0196    5.8289    0.0000 C   0  0
   15.8387    7.3731    0.0000 C   0  0
   15.1161    6.9602    0.0000 C   0  0
   14.3936    7.3731    0.0000 C   0  0
   13.6710    6.9602    0.0000 C   0  0
   12.9484    7.3731    0.0000 C   0  0
   12.2258    6.9602    0.0000 C   0  0
   11.5032    7.3731    0.0000 C   0  0
   10.7806    7.3731    0.0000 C   0  0
   10.0581    6.9602    0.0000 C   0  0
    9.3355    7.3731    0.0000 C   0  0
    8.6129    6.9602    0.0000 C   0  0
    7.8903    7.3731    0.0000 C   0  0
    7.1677    6.9602    0.0000 C   0  0
    6.4452    7.3731    0.0000 C   0  0
    5.7226    6.9602    0.0000 C   0  0
    5.0000    7.3731    0.0000 C   0  0
   20.0096   10.0285    0.0000 C   0  0
   19.2870    9.6146    0.0000 C   0  0
   18.5645   10.0285    0.0000 C   0  0
   17.8419    9.6146    0.0000 C   0  0
   17.1193   10.0285    0.0000 C   0  0
   16.3967    9.6146    0.0000 C   0  0
   15.6741   10.0285    0.0000 C   0  0
   14.9515    9.6146    0.0000 C   0  0
   14.2290   10.0285    0.0000 C   0  0
   13.5064    9.6146    0.0000 C   0  0
   12.7838   10.0285    0.0000 C   0  0
   12.0612   10.0285    0.0000 C   0  0
   11.3386    9.6146    0.0000 C   0  0
   10.6161   10.0285    0.0000 C   0  0
    9.8935   10.0285    0.0000 C   0  0
    9.1709    9.6146    0.0000 C   0  0
    8.4483   10.0285    0.0000 C   0  0
    7.7257    9.6146    0.0000 C   0  0
    7.0032   10.0285    0.0000 C   0  0
    6.2806    9.6146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011138

> <Synonyms>
LMGL03011138

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011138

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23838

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1657    7.3778    0.0000 C   0  0
   18.4471    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4688    6.2457    0.0000 O   0  0
   18.7504    5.8305    0.0000 C   0  0
   18.7504    5.0000    0.0000 O   0  0
   18.0321    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1891    8.7940    0.0000 C   0  0
   21.1891    9.6236    0.0000 C   0  0
   21.9076    8.3791    0.0000 O   0  0
   17.3082    5.8305    0.0000 C   0  0
   16.5842    6.2457    0.0000 C   0  0
   15.8602    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1145    6.9641    0.0000 C   0  0
   13.3905    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2184    6.9641    0.0000 C   0  0
   10.4944    7.3778    0.0000 C   0  0
    9.7704    6.9641    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
   20.4657   10.0384    0.0000 C   0  0
   19.7417    9.6237    0.0000 C   0  0
   19.0177   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456   10.0384    0.0000 C   0  0
   16.1216    9.6237    0.0000 C   0  0
   15.3976   10.0384    0.0000 C   0  0
   14.6736   10.0384    0.0000 C   0  0
   13.9496    9.6237    0.0000 C   0  0
   13.2256   10.0384    0.0000 C   0  0
   12.5016   10.0384    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575    9.6237    0.0000 C   0  0
    7.4335   10.0384    0.0000 C   0  0
    6.7095    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011139

> <Synonyms>
LMGL03011139

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011139

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23839

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6023    7.3777    0.0000 C   0  0
   19.8837    6.9641    0.0000 C   0  0  1  0  0  0
   19.1655    7.3777    0.0000 C   0  0
   18.4469    6.9641    0.0000 O   0  0
   17.7286    7.3777    0.0000 C   0  0
   17.7286    8.2080    0.0000 O   0  0
   19.4686    6.2457    0.0000 O   0  0
   18.7502    5.8305    0.0000 C   0  0
   18.7502    5.0000    0.0000 O   0  0
   18.0319    6.2457    0.0000 C   0  0
   17.0103    6.9641    0.0000 C   0  0
   20.6023    8.2073    0.0000 O   0  0
   21.1889    8.7940    0.0000 C   0  0
   21.1889    9.6236    0.0000 C   0  0
   21.9073    8.3791    0.0000 O   0  0
   17.3080    5.8305    0.0000 C   0  0
   16.5840    6.2457    0.0000 C   0  0
   15.8600    5.8305    0.0000 C   0  0
   15.1360    6.2457    0.0000 C   0  0
   14.4120    5.8305    0.0000 C   0  0
   13.6880    6.2457    0.0000 C   0  0
   12.9640    5.8305    0.0000 C   0  0
   12.2400    6.2457    0.0000 C   0  0
   11.5160    5.8305    0.0000 C   0  0
   10.7920    6.2457    0.0000 C   0  0
   10.0680    5.8305    0.0000 C   0  0
    9.3440    6.2457    0.0000 C   0  0
    8.6200    5.8305    0.0000 C   0  0
    7.8960    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2864    7.3777    0.0000 C   0  0
   15.5624    6.9641    0.0000 C   0  0
   14.8384    7.3777    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3777    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3777    0.0000 C   0  0
   11.2184    7.3777    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3777    0.0000 C   0  0
    9.0464    6.9641    0.0000 C   0  0
    8.3224    7.3777    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3777    0.0000 C   0  0
   20.4655   10.0383    0.0000 C   0  0
   19.7415    9.6237    0.0000 C   0  0
   19.0175   10.0383    0.0000 C   0  0
   18.2935    9.6237    0.0000 C   0  0
   17.5695   10.0383    0.0000 C   0  0
   16.8455   10.0383    0.0000 C   0  0
   16.1215    9.6237    0.0000 C   0  0
   15.3975   10.0383    0.0000 C   0  0
   14.6735   10.0383    0.0000 C   0  0
   13.9495    9.6237    0.0000 C   0  0
   13.2255   10.0383    0.0000 C   0  0
   12.5015   10.0383    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0383    0.0000 C   0  0
   10.3294   10.0383    0.0000 C   0  0
    9.6054    9.6237    0.0000 C   0  0
    8.8814   10.0383    0.0000 C   0  0
    8.1574    9.6237    0.0000 C   0  0
    7.4334   10.0383    0.0000 C   0  0
    6.7094    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011140

> <Synonyms>
LMGL03011140

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011140

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23840

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8490    7.3731    0.0000 C   0  0
   19.1319    6.9602    0.0000 C   0  0  1  0  0  0
   18.4150    7.3731    0.0000 C   0  0
   17.6978    6.9602    0.0000 O   0  0
   16.9810    7.3731    0.0000 C   0  0
   16.9810    8.2017    0.0000 O   0  0
   18.7175    6.2432    0.0000 O   0  0
   18.0005    5.8289    0.0000 C   0  0
   18.0005    5.0000    0.0000 O   0  0
   17.2837    6.2432    0.0000 C   0  0
   16.2640    6.9602    0.0000 C   0  0
   19.8490    8.2010    0.0000 O   0  0
   20.4344    8.7865    0.0000 C   0  0
   20.4344    9.6144    0.0000 C   0  0
   21.1514    8.3724    0.0000 O   0  0
   16.5612    5.8289    0.0000 C   0  0
   15.8386    6.2432    0.0000 C   0  0
   15.1160    5.8289    0.0000 C   0  0
   14.3935    6.2432    0.0000 C   0  0
   13.6709    5.8289    0.0000 C   0  0
   12.9483    6.2432    0.0000 C   0  0
   12.2257    5.8289    0.0000 C   0  0
   11.5032    6.2432    0.0000 C   0  0
   10.7806    5.8289    0.0000 C   0  0
   10.0580    6.2432    0.0000 C   0  0
    9.3354    5.8289    0.0000 C   0  0
    8.6129    6.2432    0.0000 C   0  0
    7.8903    5.8289    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8289    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8289    0.0000 C   0  0
   15.5416    7.3731    0.0000 C   0  0
   14.8190    6.9602    0.0000 C   0  0
   14.0964    7.3731    0.0000 C   0  0
   13.3738    6.9602    0.0000 C   0  0
   12.6513    7.3731    0.0000 C   0  0
   11.9287    6.9602    0.0000 C   0  0
   11.2061    7.3731    0.0000 C   0  0
   10.4835    6.9602    0.0000 C   0  0
    9.7610    7.3731    0.0000 C   0  0
    9.0384    6.9602    0.0000 C   0  0
    8.3158    7.3731    0.0000 C   0  0
    7.5932    6.9602    0.0000 C   0  0
    6.8707    7.3731    0.0000 C   0  0
    6.1481    6.9602    0.0000 C   0  0
    5.4255    7.3731    0.0000 C   0  0
   19.7124   10.0284    0.0000 C   0  0
   18.9898    9.6145    0.0000 C   0  0
   18.2673   10.0284    0.0000 C   0  0
   17.5447    9.6145    0.0000 C   0  0
   16.8221   10.0284    0.0000 C   0  0
   16.0995   10.0284    0.0000 C   0  0
   15.3770    9.6145    0.0000 C   0  0
   14.6544   10.0284    0.0000 C   0  0
   13.9318   10.0284    0.0000 C   0  0
   13.2093    9.6145    0.0000 C   0  0
   12.4867   10.0284    0.0000 C   0  0
   11.7641   10.0284    0.0000 C   0  0
   11.0415    9.6145    0.0000 C   0  0
   10.3190   10.0284    0.0000 C   0  0
    9.5964   10.0284    0.0000 C   0  0
    8.8738    9.6145    0.0000 C   0  0
    8.1512   10.0284    0.0000 C   0  0
    7.4287    9.6145    0.0000 C   0  0
    6.7061   10.0284    0.0000 C   0  0
    5.9835    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011141

> <Synonyms>
LMGL03011141

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011141

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23841

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5434    7.3928    0.0000 C   0  0
   18.8202    6.9765    0.0000 C   0  0  1  0  0  0
   18.0974    7.3928    0.0000 C   0  0
   17.3743    6.9765    0.0000 O   0  0
   16.6515    7.3928    0.0000 C   0  0
   16.6515    8.2283    0.0000 O   0  0
   18.4024    6.2536    0.0000 O   0  0
   17.6795    5.8357    0.0000 C   0  0
   17.6795    5.0000    0.0000 O   0  0
   16.9567    6.2536    0.0000 C   0  0
   15.9286    6.9765    0.0000 C   0  0
   19.5434    8.2276    0.0000 O   0  0
   20.1336    8.8180    0.0000 C   0  0
   20.1336    9.6528    0.0000 C   0  0
   20.8566    8.4004    0.0000 O   0  0
   16.2282    5.8357    0.0000 C   0  0
   15.4996    6.2536    0.0000 C   0  0
   14.7711    5.8357    0.0000 C   0  0
   14.0425    6.2536    0.0000 C   0  0
   13.3139    5.8357    0.0000 C   0  0
   12.5853    6.2536    0.0000 C   0  0
   11.8567    5.8357    0.0000 C   0  0
   11.1282    5.8357    0.0000 C   0  0
   10.3996    6.2536    0.0000 C   0  0
    9.6710    5.8357    0.0000 C   0  0
    8.9424    5.8357    0.0000 C   0  0
    8.2138    6.2536    0.0000 C   0  0
    7.4853    5.8357    0.0000 C   0  0
    6.7567    5.8357    0.0000 C   0  0
    6.0281    6.2536    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   15.2001    7.3928    0.0000 C   0  0
   14.4715    6.9765    0.0000 C   0  0
   13.7430    7.3928    0.0000 C   0  0
   13.0144    6.9765    0.0000 C   0  0
   12.2858    7.3928    0.0000 C   0  0
   11.5572    6.9765    0.0000 C   0  0
   10.8286    7.3928    0.0000 C   0  0
   10.1001    7.3928    0.0000 C   0  0
    9.3715    6.9765    0.0000 C   0  0
    8.6429    7.3928    0.0000 C   0  0
    7.9143    6.9765    0.0000 C   0  0
    7.1857    7.3928    0.0000 C   0  0
    6.4572    6.9765    0.0000 C   0  0
    5.7286    7.3928    0.0000 C   0  0
    5.0000    6.9765    0.0000 C   0  0
   19.4056   10.0702    0.0000 C   0  0
   18.6771    9.6529    0.0000 C   0  0
   17.9485   10.0702    0.0000 C   0  0
   17.2199    9.6529    0.0000 C   0  0
   16.4913   10.0702    0.0000 C   0  0
   15.7627   10.0702    0.0000 C   0  0
   15.0342    9.6529    0.0000 C   0  0
   14.3056   10.0702    0.0000 C   0  0
   13.5770   10.0702    0.0000 C   0  0
   12.8484    9.6529    0.0000 C   0  0
   12.1198   10.0702    0.0000 C   0  0
   11.3913   10.0702    0.0000 C   0  0
   10.6627    9.6529    0.0000 C   0  0
    9.9341   10.0702    0.0000 C   0  0
    9.2055   10.0702    0.0000 C   0  0
    8.4769    9.6529    0.0000 C   0  0
    7.7484   10.0702    0.0000 C   0  0
    7.0198    9.6529    0.0000 C   0  0
    6.2912   10.0702    0.0000 C   0  0
    5.5626    9.6529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011142

> <Synonyms>
LMGL03011142

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011142

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23842

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5432    7.3927    0.0000 C   0  0
   18.8200    6.9764    0.0000 C   0  0  1  0  0  0
   18.0972    7.3927    0.0000 C   0  0
   17.3741    6.9764    0.0000 O   0  0
   16.6513    7.3927    0.0000 C   0  0
   16.6513    8.2283    0.0000 O   0  0
   18.4022    6.2535    0.0000 O   0  0
   17.6793    5.8357    0.0000 C   0  0
   17.6793    5.0000    0.0000 O   0  0
   16.9565    6.2535    0.0000 C   0  0
   15.9284    6.9764    0.0000 C   0  0
   19.5432    8.2276    0.0000 O   0  0
   20.1334    8.8179    0.0000 C   0  0
   20.1334    9.6527    0.0000 C   0  0
   20.8564    8.4004    0.0000 O   0  0
   16.2281    5.8357    0.0000 C   0  0
   15.4995    6.2535    0.0000 C   0  0
   14.7709    5.8357    0.0000 C   0  0
   14.0424    6.2535    0.0000 C   0  0
   13.3138    5.8357    0.0000 C   0  0
   12.5852    6.2535    0.0000 C   0  0
   11.8566    5.8357    0.0000 C   0  0
   11.1281    5.8357    0.0000 C   0  0
   10.3995    6.2535    0.0000 C   0  0
    9.6709    5.8357    0.0000 C   0  0
    8.9424    5.8357    0.0000 C   0  0
    8.2138    6.2535    0.0000 C   0  0
    7.4852    5.8357    0.0000 C   0  0
    6.7567    6.2535    0.0000 C   0  0
    6.0281    5.8357    0.0000 C   0  0
    5.2995    6.2535    0.0000 C   0  0
   15.2000    7.3927    0.0000 C   0  0
   14.4714    6.9764    0.0000 C   0  0
   13.7428    7.3927    0.0000 C   0  0
   13.0143    6.9764    0.0000 C   0  0
   12.2857    7.3927    0.0000 C   0  0
   11.5571    6.9764    0.0000 C   0  0
   10.8286    7.3927    0.0000 C   0  0
   10.1000    7.3927    0.0000 C   0  0
    9.3714    6.9764    0.0000 C   0  0
    8.6428    7.3927    0.0000 C   0  0
    7.9143    7.3927    0.0000 C   0  0
    7.1857    6.9764    0.0000 C   0  0
    6.4571    7.3927    0.0000 C   0  0
    5.7286    6.9764    0.0000 C   0  0
    5.0000    7.3927    0.0000 C   0  0
   19.4054   10.0701    0.0000 C   0  0
   18.6769    9.6528    0.0000 C   0  0
   17.9483   10.0701    0.0000 C   0  0
   17.2197    9.6528    0.0000 C   0  0
   16.4912   10.0701    0.0000 C   0  0
   15.7626   10.0701    0.0000 C   0  0
   15.0340    9.6528    0.0000 C   0  0
   14.3054   10.0701    0.0000 C   0  0
   13.5769   10.0701    0.0000 C   0  0
   12.8483    9.6528    0.0000 C   0  0
   12.1197   10.0701    0.0000 C   0  0
   11.3912   10.0701    0.0000 C   0  0
   10.6626    9.6528    0.0000 C   0  0
    9.9340   10.0701    0.0000 C   0  0
    9.2055   10.0701    0.0000 C   0  0
    8.4769    9.6528    0.0000 C   0  0
    7.7483   10.0701    0.0000 C   0  0
    7.0198    9.6528    0.0000 C   0  0
    6.2912   10.0701    0.0000 C   0  0
    5.5626    9.6528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011143

> <Synonyms>
LMGL03011143

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011143

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23843

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1766    7.3778    0.0000 C   0  0
   19.4580    6.9641    0.0000 C   0  0  1  0  0  0
   18.7397    7.3778    0.0000 C   0  0
   18.0211    6.9641    0.0000 O   0  0
   17.3028    7.3778    0.0000 C   0  0
   17.3028    8.2082    0.0000 O   0  0
   19.0428    6.2457    0.0000 O   0  0
   18.3244    5.8305    0.0000 C   0  0
   18.3244    5.0000    0.0000 O   0  0
   17.6061    6.2457    0.0000 C   0  0
   16.5844    6.9641    0.0000 C   0  0
   20.1766    8.2075    0.0000 O   0  0
   20.7631    8.7941    0.0000 C   0  0
   20.7631    9.6237    0.0000 C   0  0
   21.4816    8.3792    0.0000 O   0  0
   16.8821    5.8305    0.0000 C   0  0
   16.1581    6.2457    0.0000 C   0  0
   15.4341    5.8305    0.0000 C   0  0
   14.7101    6.2457    0.0000 C   0  0
   13.9860    5.8305    0.0000 C   0  0
   13.2620    6.2457    0.0000 C   0  0
   12.5380    5.8305    0.0000 C   0  0
   11.8139    5.8305    0.0000 C   0  0
   11.0899    6.2457    0.0000 C   0  0
   10.3659    5.8305    0.0000 C   0  0
    9.6418    6.2457    0.0000 C   0  0
    8.9178    5.8305    0.0000 C   0  0
    8.1938    6.2457    0.0000 C   0  0
    7.4697    5.8305    0.0000 C   0  0
    6.7457    6.2457    0.0000 C   0  0
    6.0217    5.8305    0.0000 C   0  0
   15.8605    7.3778    0.0000 C   0  0
   15.1364    6.9641    0.0000 C   0  0
   14.4124    7.3778    0.0000 C   0  0
   13.6884    6.9641    0.0000 C   0  0
   12.9643    7.3778    0.0000 C   0  0
   12.2403    6.9641    0.0000 C   0  0
   11.5163    7.3778    0.0000 C   0  0
   10.7922    6.9641    0.0000 C   0  0
   10.0682    7.3778    0.0000 C   0  0
    9.3442    6.9641    0.0000 C   0  0
    8.6202    7.3778    0.0000 C   0  0
    7.8961    6.9641    0.0000 C   0  0
    7.1721    7.3778    0.0000 C   0  0
    6.4481    6.9641    0.0000 C   0  0
    5.7240    7.3778    0.0000 C   0  0
    5.0000    6.9641    0.0000 C   0  0
   20.0397   10.0385    0.0000 C   0  0
   19.3157    9.6238    0.0000 C   0  0
   18.5917   10.0385    0.0000 C   0  0
   17.8676    9.6238    0.0000 C   0  0
   17.1436   10.0385    0.0000 C   0  0
   16.4196   10.0385    0.0000 C   0  0
   15.6955    9.6238    0.0000 C   0  0
   14.9715   10.0385    0.0000 C   0  0
   14.2475   10.0385    0.0000 C   0  0
   13.5234    9.6238    0.0000 C   0  0
   12.7994   10.0385    0.0000 C   0  0
   12.0754   10.0385    0.0000 C   0  0
   11.3514    9.6238    0.0000 C   0  0
   10.6273   10.0385    0.0000 C   0  0
    9.9033   10.0385    0.0000 C   0  0
    9.1793    9.6238    0.0000 C   0  0
    8.4552   10.0385    0.0000 C   0  0
    7.7312    9.6238    0.0000 C   0  0
    7.0072   10.0385    0.0000 C   0  0
    6.2831    9.6238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011144

> <Synonyms>
LMGL03011144

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011144

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23844

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1656    7.3778    0.0000 C   0  0
   18.4470    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4687    6.2457    0.0000 O   0  0
   18.7503    5.8305    0.0000 C   0  0
   18.7503    5.0000    0.0000 O   0  0
   18.0320    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1890    8.7940    0.0000 C   0  0
   21.1890    9.6236    0.0000 C   0  0
   21.9075    8.3791    0.0000 O   0  0
   17.3081    5.8305    0.0000 C   0  0
   16.5841    6.2457    0.0000 C   0  0
   15.8601    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    6.2457    0.0000 C   0  0
   10.0681    5.8305    0.0000 C   0  0
    9.3440    6.2457    0.0000 C   0  0
    8.6200    5.8305    0.0000 C   0  0
    7.8960    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3778    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3778    0.0000 C   0  0
   11.2184    6.9641    0.0000 C   0  0
   10.4944    7.3778    0.0000 C   0  0
    9.7704    6.9641    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
   20.4656   10.0384    0.0000 C   0  0
   19.7416    9.6237    0.0000 C   0  0
   19.0176   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456   10.0384    0.0000 C   0  0
   16.1216    9.6237    0.0000 C   0  0
   15.3976   10.0384    0.0000 C   0  0
   14.6735   10.0384    0.0000 C   0  0
   13.9495    9.6237    0.0000 C   0  0
   13.2255   10.0384    0.0000 C   0  0
   12.5015   10.0384    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
    7.4335    9.6237    0.0000 C   0  0
    6.7095   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011145

> <Synonyms>
LMGL03011145

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011145

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23845

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.9112    7.3830    0.0000 C   0  0
   19.1910    6.9684    0.0000 C   0  0  1  0  0  0
   18.4712    7.3830    0.0000 C   0  0
   17.7510    6.9684    0.0000 O   0  0
   17.0311    7.3830    0.0000 C   0  0
   17.0311    8.2151    0.0000 O   0  0
   18.7749    6.2484    0.0000 O   0  0
   18.0549    5.8323    0.0000 C   0  0
   18.0549    5.0000    0.0000 O   0  0
   17.3351    6.2484    0.0000 C   0  0
   16.3112    6.9684    0.0000 C   0  0
   19.9112    8.2144    0.0000 O   0  0
   20.4990    8.8023    0.0000 C   0  0
   20.4990    9.6338    0.0000 C   0  0
   21.2191    8.3865    0.0000 O   0  0
   16.6096    5.8323    0.0000 C   0  0
   15.8840    6.2484    0.0000 C   0  0
   15.1584    5.8323    0.0000 C   0  0
   14.4328    6.2484    0.0000 C   0  0
   13.7072    5.8323    0.0000 C   0  0
   12.9816    6.2484    0.0000 C   0  0
   12.2560    5.8323    0.0000 C   0  0
   11.5304    6.2484    0.0000 C   0  0
   10.8048    5.8323    0.0000 C   0  0
   10.0792    6.2484    0.0000 C   0  0
    9.3536    5.8323    0.0000 C   0  0
    8.6280    6.2484    0.0000 C   0  0
    7.9024    5.8323    0.0000 C   0  0
    7.1768    6.2484    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2484    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   15.5857    7.3830    0.0000 C   0  0
   14.8601    6.9684    0.0000 C   0  0
   14.1345    7.3830    0.0000 C   0  0
   13.4089    6.9684    0.0000 C   0  0
   12.6833    7.3830    0.0000 C   0  0
   11.9577    6.9684    0.0000 C   0  0
   11.2321    7.3830    0.0000 C   0  0
   10.5065    7.3830    0.0000 C   0  0
    9.7809    6.9684    0.0000 C   0  0
    9.0553    7.3830    0.0000 C   0  0
    8.3297    6.9684    0.0000 C   0  0
    7.6041    7.3830    0.0000 C   0  0
    6.8785    6.9684    0.0000 C   0  0
    6.1529    7.3830    0.0000 C   0  0
   19.7740   10.0495    0.0000 C   0  0
   19.0484    9.6339    0.0000 C   0  0
   18.3228   10.0495    0.0000 C   0  0
   17.5972    9.6339    0.0000 C   0  0
   16.8716   10.0495    0.0000 C   0  0
   16.1460   10.0495    0.0000 C   0  0
   15.4204    9.6339    0.0000 C   0  0
   14.6948   10.0495    0.0000 C   0  0
   13.9692   10.0495    0.0000 C   0  0
   13.2436    9.6339    0.0000 C   0  0
   12.5180   10.0495    0.0000 C   0  0
   11.7924   10.0495    0.0000 C   0  0
   11.0668    9.6339    0.0000 C   0  0
   10.3412   10.0495    0.0000 C   0  0
    9.6156   10.0495    0.0000 C   0  0
    8.8900    9.6339    0.0000 C   0  0
    8.1644   10.0495    0.0000 C   0  0
    7.4388   10.0495    0.0000 C   0  0
    6.7132    9.6339    0.0000 C   0  0
    5.9876   10.0495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011146

> <Synonyms>
LMGL03011146

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011146

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23846

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5435    7.3928    0.0000 C   0  0
   18.8204    6.9765    0.0000 C   0  0  1  0  0  0
   18.0975    7.3928    0.0000 C   0  0
   17.3744    6.9765    0.0000 O   0  0
   16.6516    7.3928    0.0000 C   0  0
   16.6516    8.2283    0.0000 O   0  0
   18.4025    6.2536    0.0000 O   0  0
   17.6796    5.8357    0.0000 C   0  0
   17.6796    5.0000    0.0000 O   0  0
   16.9568    6.2536    0.0000 C   0  0
   15.9287    6.9765    0.0000 C   0  0
   19.5435    8.2276    0.0000 O   0  0
   20.1337    8.8180    0.0000 C   0  0
   20.1337    9.6528    0.0000 C   0  0
   20.8568    8.4005    0.0000 O   0  0
   16.2283    5.8357    0.0000 C   0  0
   15.4997    6.2536    0.0000 C   0  0
   14.7711    5.8357    0.0000 C   0  0
   14.0426    6.2536    0.0000 C   0  0
   13.3140    5.8357    0.0000 C   0  0
   12.5854    6.2536    0.0000 C   0  0
   11.8568    5.8357    0.0000 C   0  0
   11.1282    5.8357    0.0000 C   0  0
   10.3996    6.2536    0.0000 C   0  0
    9.6710    5.8357    0.0000 C   0  0
    8.9425    5.8357    0.0000 C   0  0
    8.2139    6.2536    0.0000 C   0  0
    7.4853    5.8357    0.0000 C   0  0
    6.7567    5.8357    0.0000 C   0  0
    6.0281    6.2536    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   15.2002    7.3928    0.0000 C   0  0
   14.4716    6.9765    0.0000 C   0  0
   13.7430    7.3928    0.0000 C   0  0
   13.0144    6.9765    0.0000 C   0  0
   12.2859    7.3928    0.0000 C   0  0
   11.5573    6.9765    0.0000 C   0  0
   10.8287    7.3928    0.0000 C   0  0
   10.1001    6.9765    0.0000 C   0  0
    9.3715    7.3928    0.0000 C   0  0
    8.6429    6.9765    0.0000 C   0  0
    7.9143    7.3928    0.0000 C   0  0
    7.1858    6.9765    0.0000 C   0  0
    6.4572    7.3928    0.0000 C   0  0
    5.7286    6.9765    0.0000 C   0  0
    5.0000    7.3928    0.0000 C   0  0
   19.4058   10.0702    0.0000 C   0  0
   18.6772    9.6529    0.0000 C   0  0
   17.9486   10.0702    0.0000 C   0  0
   17.2200    9.6529    0.0000 C   0  0
   16.4914   10.0702    0.0000 C   0  0
   15.7628   10.0702    0.0000 C   0  0
   15.0342    9.6529    0.0000 C   0  0
   14.3057   10.0702    0.0000 C   0  0
   13.5771   10.0702    0.0000 C   0  0
   12.8485    9.6529    0.0000 C   0  0
   12.1199   10.0702    0.0000 C   0  0
   11.3913   10.0702    0.0000 C   0  0
   10.6627    9.6529    0.0000 C   0  0
    9.9341   10.0702    0.0000 C   0  0
    9.2056   10.0702    0.0000 C   0  0
    8.4770    9.6529    0.0000 C   0  0
    7.7484   10.0702    0.0000 C   0  0
    7.0198   10.0702    0.0000 C   0  0
    6.2912    9.6529    0.0000 C   0  0
    5.5626   10.0702    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011147

> <Synonyms>
LMGL03011147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011147

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23847

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5433    7.3928    0.0000 C   0  0
   18.8202    6.9765    0.0000 C   0  0  1  0  0  0
   18.0974    7.3928    0.0000 C   0  0
   17.3743    6.9765    0.0000 O   0  0
   16.6514    7.3928    0.0000 C   0  0
   16.6514    8.2283    0.0000 O   0  0
   18.4024    6.2536    0.0000 O   0  0
   17.6794    5.8357    0.0000 C   0  0
   17.6794    5.0000    0.0000 O   0  0
   16.9566    6.2536    0.0000 C   0  0
   15.9285    6.9765    0.0000 C   0  0
   19.5433    8.2276    0.0000 O   0  0
   20.1335    8.8179    0.0000 C   0  0
   20.1335    9.6528    0.0000 C   0  0
   20.8565    8.4004    0.0000 O   0  0
   16.2282    5.8357    0.0000 C   0  0
   15.4996    6.2536    0.0000 C   0  0
   14.7710    5.8357    0.0000 C   0  0
   14.0424    6.2536    0.0000 C   0  0
   13.3139    5.8357    0.0000 C   0  0
   12.5853    6.2536    0.0000 C   0  0
   11.8567    5.8357    0.0000 C   0  0
   11.1281    5.8357    0.0000 C   0  0
   10.3996    6.2536    0.0000 C   0  0
    9.6710    5.8357    0.0000 C   0  0
    8.9424    5.8357    0.0000 C   0  0
    8.2138    6.2536    0.0000 C   0  0
    7.4853    5.8357    0.0000 C   0  0
    6.7567    6.2536    0.0000 C   0  0
    6.0281    5.8357    0.0000 C   0  0
    5.2995    6.2536    0.0000 C   0  0
   15.2001    7.3928    0.0000 C   0  0
   14.4715    6.9765    0.0000 C   0  0
   13.7429    7.3928    0.0000 C   0  0
   13.0143    6.9765    0.0000 C   0  0
   12.2858    7.3928    0.0000 C   0  0
   11.5572    6.9765    0.0000 C   0  0
   10.8286    7.3928    0.0000 C   0  0
   10.1000    7.3928    0.0000 C   0  0
    9.3715    6.9765    0.0000 C   0  0
    8.6429    7.3928    0.0000 C   0  0
    7.9143    6.9765    0.0000 C   0  0
    7.1857    7.3928    0.0000 C   0  0
    6.4572    6.9765    0.0000 C   0  0
    5.7286    7.3928    0.0000 C   0  0
    5.0000    6.9765    0.0000 C   0  0
   19.4056   10.0702    0.0000 C   0  0
   18.6770    9.6529    0.0000 C   0  0
   17.9484   10.0702    0.0000 C   0  0
   17.2198    9.6529    0.0000 C   0  0
   16.4913   10.0702    0.0000 C   0  0
   15.7627   10.0702    0.0000 C   0  0
   15.0341    9.6529    0.0000 C   0  0
   14.3055   10.0702    0.0000 C   0  0
   13.5770   10.0702    0.0000 C   0  0
   12.8484    9.6529    0.0000 C   0  0
   12.1198   10.0702    0.0000 C   0  0
   11.3912   10.0702    0.0000 C   0  0
   10.6627    9.6529    0.0000 C   0  0
    9.9341   10.0702    0.0000 C   0  0
    9.2055   10.0702    0.0000 C   0  0
    8.4769    9.6529    0.0000 C   0  0
    7.7484   10.0702    0.0000 C   0  0
    7.0198   10.0702    0.0000 C   0  0
    6.2912    9.6529    0.0000 C   0  0
    5.5626   10.0702    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011148

> <Synonyms>
LMGL03011148

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011148

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23848

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5431    7.3927    0.0000 C   0  0
   18.8200    6.9764    0.0000 C   0  0  1  0  0  0
   18.0972    7.3927    0.0000 C   0  0
   17.3741    6.9764    0.0000 O   0  0
   16.6513    7.3927    0.0000 C   0  0
   16.6513    8.2283    0.0000 O   0  0
   18.4022    6.2535    0.0000 O   0  0
   17.6793    5.8357    0.0000 C   0  0
   17.6793    5.0000    0.0000 O   0  0
   16.9565    6.2535    0.0000 C   0  0
   15.9284    6.9764    0.0000 C   0  0
   19.5431    8.2275    0.0000 O   0  0
   20.1333    8.8179    0.0000 C   0  0
   20.1333    9.6527    0.0000 C   0  0
   20.8563    8.4004    0.0000 O   0  0
   16.2280    5.8357    0.0000 C   0  0
   15.4994    6.2535    0.0000 C   0  0
   14.7709    5.8357    0.0000 C   0  0
   14.0423    6.2535    0.0000 C   0  0
   13.3137    5.8357    0.0000 C   0  0
   12.5852    6.2535    0.0000 C   0  0
   11.8566    5.8357    0.0000 C   0  0
   11.1280    5.8357    0.0000 C   0  0
   10.3995    6.2535    0.0000 C   0  0
    9.6709    5.8357    0.0000 C   0  0
    8.9424    6.2535    0.0000 C   0  0
    8.2138    5.8357    0.0000 C   0  0
    7.4852    6.2535    0.0000 C   0  0
    6.7567    5.8357    0.0000 C   0  0
    6.0281    6.2535    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   15.1999    7.3927    0.0000 C   0  0
   14.4714    6.9764    0.0000 C   0  0
   13.7428    7.3927    0.0000 C   0  0
   13.0142    6.9764    0.0000 C   0  0
   12.2857    7.3927    0.0000 C   0  0
   11.5571    6.9764    0.0000 C   0  0
   10.8285    7.3927    0.0000 C   0  0
   10.1000    7.3927    0.0000 C   0  0
    9.3714    6.9764    0.0000 C   0  0
    8.6428    7.3927    0.0000 C   0  0
    7.9143    7.3927    0.0000 C   0  0
    7.1857    6.9764    0.0000 C   0  0
    6.4571    7.3927    0.0000 C   0  0
    5.7286    6.9764    0.0000 C   0  0
    5.0000    7.3927    0.0000 C   0  0
   19.4054   10.0701    0.0000 C   0  0
   18.6768    9.6528    0.0000 C   0  0
   17.9482   10.0701    0.0000 C   0  0
   17.2197    9.6528    0.0000 C   0  0
   16.4911   10.0701    0.0000 C   0  0
   15.7625   10.0701    0.0000 C   0  0
   15.0340    9.6528    0.0000 C   0  0
   14.3054   10.0701    0.0000 C   0  0
   13.5768   10.0701    0.0000 C   0  0
   12.8483    9.6528    0.0000 C   0  0
   12.1197   10.0701    0.0000 C   0  0
   11.3911   10.0701    0.0000 C   0  0
   10.6626    9.6528    0.0000 C   0  0
    9.9340   10.0701    0.0000 C   0  0
    9.2054   10.0701    0.0000 C   0  0
    8.4769    9.6528    0.0000 C   0  0
    7.7483   10.0701    0.0000 C   0  0
    7.0197   10.0701    0.0000 C   0  0
    6.2912    9.6528    0.0000 C   0  0
    5.5626   10.0701    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011149

> <Synonyms>
LMGL03011149

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011149

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23849

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1765    7.3778    0.0000 C   0  0
   19.4579    6.9641    0.0000 C   0  0  1  0  0  0
   18.7396    7.3778    0.0000 C   0  0
   18.0210    6.9641    0.0000 O   0  0
   17.3027    7.3778    0.0000 C   0  0
   17.3027    8.2081    0.0000 O   0  0
   19.0427    6.2457    0.0000 O   0  0
   18.3243    5.8305    0.0000 C   0  0
   18.3243    5.0000    0.0000 O   0  0
   17.6060    6.2457    0.0000 C   0  0
   16.5843    6.9641    0.0000 C   0  0
   20.1765    8.2074    0.0000 O   0  0
   20.7631    8.7941    0.0000 C   0  0
   20.7631    9.6237    0.0000 C   0  0
   21.4816    8.3792    0.0000 O   0  0
   16.8821    5.8305    0.0000 C   0  0
   16.1581    6.2457    0.0000 C   0  0
   15.4340    5.8305    0.0000 C   0  0
   14.7100    6.2457    0.0000 C   0  0
   13.9860    5.8305    0.0000 C   0  0
   13.2620    6.2457    0.0000 C   0  0
   12.5379    5.8305    0.0000 C   0  0
   11.8139    6.2457    0.0000 C   0  0
   11.0899    5.8305    0.0000 C   0  0
   10.3658    6.2457    0.0000 C   0  0
    9.6418    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1938    5.8305    0.0000 C   0  0
    7.4697    6.2457    0.0000 C   0  0
    6.7457    5.8305    0.0000 C   0  0
    6.0217    6.2457    0.0000 C   0  0
   15.8604    7.3778    0.0000 C   0  0
   15.1364    6.9641    0.0000 C   0  0
   14.4124    7.3778    0.0000 C   0  0
   13.6883    6.9641    0.0000 C   0  0
   12.9643    7.3778    0.0000 C   0  0
   12.2403    6.9641    0.0000 C   0  0
   11.5162    7.3778    0.0000 C   0  0
   10.7922    6.9641    0.0000 C   0  0
   10.0682    7.3778    0.0000 C   0  0
    9.3442    6.9641    0.0000 C   0  0
    8.6201    7.3778    0.0000 C   0  0
    7.8961    6.9641    0.0000 C   0  0
    7.1721    7.3778    0.0000 C   0  0
    6.4481    6.9641    0.0000 C   0  0
    5.7240    7.3778    0.0000 C   0  0
    5.0000    6.9641    0.0000 C   0  0
   20.0396   10.0385    0.0000 C   0  0
   19.3156    9.6238    0.0000 C   0  0
   18.5916   10.0385    0.0000 C   0  0
   17.8676    9.6238    0.0000 C   0  0
   17.1435   10.0385    0.0000 C   0  0
   16.4195   10.0385    0.0000 C   0  0
   15.6955    9.6238    0.0000 C   0  0
   14.9715   10.0385    0.0000 C   0  0
   14.2474   10.0385    0.0000 C   0  0
   13.5234    9.6238    0.0000 C   0  0
   12.7994   10.0385    0.0000 C   0  0
   12.0754   10.0385    0.0000 C   0  0
   11.3513    9.6238    0.0000 C   0  0
   10.6273   10.0385    0.0000 C   0  0
    9.9033   10.0385    0.0000 C   0  0
    9.1792    9.6238    0.0000 C   0  0
    8.4552   10.0385    0.0000 C   0  0
    7.7312   10.0385    0.0000 C   0  0
    7.0072    9.6238    0.0000 C   0  0
    6.2831   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011150

> <Synonyms>
LMGL03011150

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011150

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23850

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.9113    7.3830    0.0000 C   0  0
   19.1911    6.9684    0.0000 C   0  0  1  0  0  0
   18.4713    7.3830    0.0000 C   0  0
   17.7511    6.9684    0.0000 O   0  0
   17.0313    7.3830    0.0000 C   0  0
   17.0313    8.2151    0.0000 O   0  0
   18.7750    6.2484    0.0000 O   0  0
   18.0551    5.8323    0.0000 C   0  0
   18.0551    5.0000    0.0000 O   0  0
   17.3352    6.2484    0.0000 C   0  0
   16.3113    6.9684    0.0000 C   0  0
   19.9113    8.2144    0.0000 O   0  0
   20.4991    8.8024    0.0000 C   0  0
   20.4991    9.6338    0.0000 C   0  0
   21.2192    8.3866    0.0000 O   0  0
   16.6097    5.8323    0.0000 C   0  0
   15.8841    6.2484    0.0000 C   0  0
   15.1585    5.8323    0.0000 C   0  0
   14.4329    6.2484    0.0000 C   0  0
   13.7073    5.8323    0.0000 C   0  0
   12.9817    6.2484    0.0000 C   0  0
   12.2561    5.8323    0.0000 C   0  0
   11.5305    6.2484    0.0000 C   0  0
   10.8048    5.8323    0.0000 C   0  0
   10.0792    6.2484    0.0000 C   0  0
    9.3536    5.8323    0.0000 C   0  0
    8.6280    6.2484    0.0000 C   0  0
    7.9024    5.8323    0.0000 C   0  0
    7.1768    6.2484    0.0000 C   0  0
    6.4512    5.8323    0.0000 C   0  0
    5.7256    6.2484    0.0000 C   0  0
    5.0000    5.8323    0.0000 C   0  0
   15.5858    7.3830    0.0000 C   0  0
   14.8602    6.9684    0.0000 C   0  0
   14.1346    7.3830    0.0000 C   0  0
   13.4090    6.9684    0.0000 C   0  0
   12.6834    7.3830    0.0000 C   0  0
   11.9578    6.9684    0.0000 C   0  0
   11.2322    7.3830    0.0000 C   0  0
   10.5065    6.9684    0.0000 C   0  0
    9.7809    7.3830    0.0000 C   0  0
    9.0553    6.9684    0.0000 C   0  0
    8.3297    7.3830    0.0000 C   0  0
    7.6041    6.9684    0.0000 C   0  0
    6.8785    7.3830    0.0000 C   0  0
    6.1529    6.9684    0.0000 C   0  0
   19.7741   10.0495    0.0000 C   0  0
   19.0485    9.6339    0.0000 C   0  0
   18.3229    9.6339    0.0000 C   0  0
   17.5973   10.0495    0.0000 C   0  0
   16.8717    9.6339    0.0000 C   0  0
   16.1461    9.6339    0.0000 C   0  0
   15.4205   10.0495    0.0000 C   0  0
   14.6949    9.6339    0.0000 C   0  0
   13.9693    9.6339    0.0000 C   0  0
   13.2437   10.0495    0.0000 C   0  0
   12.5181    9.6339    0.0000 C   0  0
   11.7925    9.6339    0.0000 C   0  0
   11.0669   10.0495    0.0000 C   0  0
   10.3413    9.6339    0.0000 C   0  0
    9.6157    9.6339    0.0000 C   0  0
    8.8901   10.0495    0.0000 C   0  0
    8.1644    9.6339    0.0000 C   0  0
    7.4388    9.6339    0.0000 C   0  0
    6.7132   10.0495    0.0000 C   0  0
    5.9876    9.6339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011151

> <Synonyms>
LMGL03011151

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011151

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23851

> <Molecular_Formula>
C60H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.3069    7.4034    0.0000 C   0  0
   18.5805    6.9852    0.0000 C   0  0  1  0  0  0
   17.8545    7.4034    0.0000 C   0  0
   17.1282    6.9852    0.0000 O   0  0
   16.4022    7.4034    0.0000 C   0  0
   16.4022    8.2426    0.0000 O   0  0
   18.1609    6.2591    0.0000 O   0  0
   17.4348    5.8394    0.0000 C   0  0
   17.4348    5.0000    0.0000 O   0  0
   16.7087    6.2591    0.0000 C   0  0
   15.6761    6.9852    0.0000 C   0  0
   19.3069    8.2419    0.0000 O   0  0
   19.8997    8.8349    0.0000 C   0  0
   19.8997    9.6734    0.0000 C   0  0
   20.6259    8.4155    0.0000 O   0  0
   15.9770    5.8394    0.0000 C   0  0
   15.2452    6.2591    0.0000 C   0  0
   14.5134    5.8394    0.0000 C   0  0
   13.7816    6.2591    0.0000 C   0  0
   13.0498    5.8394    0.0000 C   0  0
   12.3180    6.2591    0.0000 C   0  0
   11.5862    5.8394    0.0000 C   0  0
   10.8544    5.8394    0.0000 C   0  0
   10.1226    6.2591    0.0000 C   0  0
    9.3908    5.8394    0.0000 C   0  0
    8.6590    5.8394    0.0000 C   0  0
    7.9272    6.2591    0.0000 C   0  0
    7.1954    5.8394    0.0000 C   0  0
    6.4636    5.8394    0.0000 C   0  0
    5.7318    6.2591    0.0000 C   0  0
    5.0000    5.8394    0.0000 C   0  0
   14.9444    7.4034    0.0000 C   0  0
   14.2126    6.9852    0.0000 C   0  0
   13.4808    7.4034    0.0000 C   0  0
   12.7490    6.9852    0.0000 C   0  0
   12.0172    7.4034    0.0000 C   0  0
   11.2854    6.9852    0.0000 C   0  0
   10.5536    7.4034    0.0000 C   0  0
    9.8218    7.4034    0.0000 C   0  0
    9.0900    6.9852    0.0000 C   0  0
    8.3582    7.4034    0.0000 C   0  0
    7.6264    6.9852    0.0000 C   0  0
    6.8946    7.4034    0.0000 C   0  0
    6.1628    6.9852    0.0000 C   0  0
    5.4310    7.4034    0.0000 C   0  0
   19.1685   10.0926    0.0000 C   0  0
   18.4367    9.6735    0.0000 C   0  0
   17.7049    9.6735    0.0000 C   0  0
   16.9731   10.0926    0.0000 C   0  0
   16.2413    9.6735    0.0000 C   0  0
   15.5095    9.6735    0.0000 C   0  0
   14.7777   10.0926    0.0000 C   0  0
   14.0459    9.6735    0.0000 C   0  0
   13.3141    9.6735    0.0000 C   0  0
   12.5823   10.0926    0.0000 C   0  0
   11.8505    9.6735    0.0000 C   0  0
   11.1187    9.6735    0.0000 C   0  0
   10.3869   10.0926    0.0000 C   0  0
    9.6551    9.6735    0.0000 C   0  0
    8.9233    9.6735    0.0000 C   0  0
    8.1915   10.0926    0.0000 C   0  0
    7.4597    9.6735    0.0000 C   0  0
    6.7279    9.6735    0.0000 C   0  0
    5.9961   10.0926    0.0000 C   0  0
    5.2643    9.6735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011152

> <Synonyms>
LMGL03011152

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011152

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23852

> <Molecular_Formula>
C59H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.70504

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5434    7.3928    0.0000 C   0  0
   18.8203    6.9765    0.0000 C   0  0  1  0  0  0
   18.0975    7.3928    0.0000 C   0  0
   17.3744    6.9765    0.0000 O   0  0
   16.6516    7.3928    0.0000 C   0  0
   16.6516    8.2283    0.0000 O   0  0
   18.4025    6.2536    0.0000 O   0  0
   17.6796    5.8357    0.0000 C   0  0
   17.6796    5.0000    0.0000 O   0  0
   16.9567    6.2536    0.0000 C   0  0
   15.9286    6.9765    0.0000 C   0  0
   19.5434    8.2276    0.0000 O   0  0
   20.1337    8.8180    0.0000 C   0  0
   20.1337    9.6528    0.0000 C   0  0
   20.8567    8.4005    0.0000 O   0  0
   16.2283    5.8357    0.0000 C   0  0
   15.4997    6.2536    0.0000 C   0  0
   14.7711    5.8357    0.0000 C   0  0
   14.0425    6.2536    0.0000 C   0  0
   13.3139    5.8357    0.0000 C   0  0
   12.5854    6.2536    0.0000 C   0  0
   11.8568    5.8357    0.0000 C   0  0
   11.1282    5.8357    0.0000 C   0  0
   10.3996    6.2536    0.0000 C   0  0
    9.6710    5.8357    0.0000 C   0  0
    8.9424    5.8357    0.0000 C   0  0
    8.2139    6.2536    0.0000 C   0  0
    7.4853    5.8357    0.0000 C   0  0
    6.7567    6.2536    0.0000 C   0  0
    6.0281    5.8357    0.0000 C   0  0
    5.2995    6.2536    0.0000 C   0  0
   15.2002    7.3928    0.0000 C   0  0
   14.4716    6.9765    0.0000 C   0  0
   13.7430    7.3928    0.0000 C   0  0
   13.0144    6.9765    0.0000 C   0  0
   12.2858    7.3928    0.0000 C   0  0
   11.5572    6.9765    0.0000 C   0  0
   10.8287    7.3928    0.0000 C   0  0
   10.1001    6.9765    0.0000 C   0  0
    9.3715    7.3928    0.0000 C   0  0
    8.6429    6.9765    0.0000 C   0  0
    7.9143    7.3928    0.0000 C   0  0
    7.1857    6.9765    0.0000 C   0  0
    6.4572    7.3928    0.0000 C   0  0
    5.7286    6.9765    0.0000 C   0  0
    5.0000    7.3928    0.0000 C   0  0
   19.4057   10.0702    0.0000 C   0  0
   18.6771    9.6529    0.0000 C   0  0
   17.9485    9.6529    0.0000 C   0  0
   17.2199   10.0702    0.0000 C   0  0
   16.4914    9.6529    0.0000 C   0  0
   15.7628    9.6529    0.0000 C   0  0
   15.0342   10.0702    0.0000 C   0  0
   14.3056    9.6529    0.0000 C   0  0
   13.5770    9.6529    0.0000 C   0  0
   12.8485   10.0702    0.0000 C   0  0
   12.1199    9.6529    0.0000 C   0  0
   11.3913    9.6529    0.0000 C   0  0
   10.6627   10.0702    0.0000 C   0  0
    9.9341    9.6529    0.0000 C   0  0
    9.2055    9.6529    0.0000 C   0  0
    8.4770   10.0702    0.0000 C   0  0
    7.7484    9.6529    0.0000 C   0  0
    7.0198    9.6529    0.0000 C   0  0
    6.2912   10.0702    0.0000 C   0  0
    5.5626    9.6529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011153

> <Synonyms>
LMGL03011153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011153

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23853

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5432    7.3928    0.0000 C   0  0
   18.8201    6.9765    0.0000 C   0  0  1  0  0  0
   18.0973    7.3928    0.0000 C   0  0
   17.3742    6.9765    0.0000 O   0  0
   16.6514    7.3928    0.0000 C   0  0
   16.6514    8.2283    0.0000 O   0  0
   18.4023    6.2535    0.0000 O   0  0
   17.6794    5.8357    0.0000 C   0  0
   17.6794    5.0000    0.0000 O   0  0
   16.9566    6.2535    0.0000 C   0  0
   15.9285    6.9765    0.0000 C   0  0
   19.5432    8.2276    0.0000 O   0  0
   20.1335    8.8179    0.0000 C   0  0
   20.1335    9.6527    0.0000 C   0  0
   20.8565    8.4004    0.0000 O   0  0
   16.2281    5.8357    0.0000 C   0  0
   15.4995    6.2535    0.0000 C   0  0
   14.7710    5.8357    0.0000 C   0  0
   14.0424    6.2535    0.0000 C   0  0
   13.3138    5.8357    0.0000 C   0  0
   12.5852    6.2535    0.0000 C   0  0
   11.8567    5.8357    0.0000 C   0  0
   11.1281    5.8357    0.0000 C   0  0
   10.3995    6.2535    0.0000 C   0  0
    9.6710    5.8357    0.0000 C   0  0
    8.9424    6.2535    0.0000 C   0  0
    8.2138    5.8357    0.0000 C   0  0
    7.4852    6.2535    0.0000 C   0  0
    6.7567    5.8357    0.0000 C   0  0
    6.0281    6.2535    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   15.2000    7.3928    0.0000 C   0  0
   14.4714    6.9765    0.0000 C   0  0
   13.7429    7.3928    0.0000 C   0  0
   13.0143    6.9765    0.0000 C   0  0
   12.2857    7.3928    0.0000 C   0  0
   11.5572    6.9765    0.0000 C   0  0
   10.8286    7.3928    0.0000 C   0  0
   10.1000    7.3928    0.0000 C   0  0
    9.3714    6.9765    0.0000 C   0  0
    8.6429    7.3928    0.0000 C   0  0
    7.9143    6.9765    0.0000 C   0  0
    7.1857    7.3928    0.0000 C   0  0
    6.4571    6.9765    0.0000 C   0  0
    5.7286    7.3928    0.0000 C   0  0
    5.0000    6.9765    0.0000 C   0  0
   19.4055   10.0702    0.0000 C   0  0
   18.6769    9.6528    0.0000 C   0  0
   17.9484    9.6528    0.0000 C   0  0
   17.2198   10.0702    0.0000 C   0  0
   16.4912    9.6528    0.0000 C   0  0
   15.7626    9.6528    0.0000 C   0  0
   15.0341   10.0702    0.0000 C   0  0
   14.3055    9.6528    0.0000 C   0  0
   13.5769    9.6528    0.0000 C   0  0
   12.8483   10.0702    0.0000 C   0  0
   12.1198    9.6528    0.0000 C   0  0
   11.3912    9.6528    0.0000 C   0  0
   10.6626   10.0702    0.0000 C   0  0
    9.9341    9.6528    0.0000 C   0  0
    9.2055    9.6528    0.0000 C   0  0
    8.4769   10.0702    0.0000 C   0  0
    7.7483    9.6528    0.0000 C   0  0
    7.0198    9.6528    0.0000 C   0  0
    6.2912   10.0702    0.0000 C   0  0
    5.5626    9.6528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011154

> <Synonyms>
LMGL03011154

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011154

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23854

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5430    7.3927    0.0000 C   0  0
   18.8199    6.9764    0.0000 C   0  0  1  0  0  0
   18.0971    7.3927    0.0000 C   0  0
   17.3740    6.9764    0.0000 O   0  0
   16.6512    7.3927    0.0000 C   0  0
   16.6512    8.2282    0.0000 O   0  0
   18.4021    6.2535    0.0000 O   0  0
   17.6792    5.8357    0.0000 C   0  0
   17.6792    5.0000    0.0000 O   0  0
   16.9564    6.2535    0.0000 C   0  0
   15.9283    6.9764    0.0000 C   0  0
   19.5430    8.2275    0.0000 O   0  0
   20.1333    8.8179    0.0000 C   0  0
   20.1333    9.6527    0.0000 C   0  0
   20.8563    8.4004    0.0000 O   0  0
   16.2280    5.8357    0.0000 C   0  0
   15.4994    6.2535    0.0000 C   0  0
   14.7708    5.8357    0.0000 C   0  0
   14.0423    6.2535    0.0000 C   0  0
   13.3137    5.8357    0.0000 C   0  0
   12.5851    6.2535    0.0000 C   0  0
   11.8566    5.8357    0.0000 C   0  0
   11.1280    6.2535    0.0000 C   0  0
   10.3995    5.8357    0.0000 C   0  0
    9.6709    6.2535    0.0000 C   0  0
    8.9423    5.8357    0.0000 C   0  0
    8.2138    6.2535    0.0000 C   0  0
    7.4852    5.8357    0.0000 C   0  0
    6.7566    6.2535    0.0000 C   0  0
    6.0281    5.8357    0.0000 C   0  0
    5.2995    6.2535    0.0000 C   0  0
   15.1999    7.3927    0.0000 C   0  0
   14.4713    6.9764    0.0000 C   0  0
   13.7427    7.3927    0.0000 C   0  0
   13.0142    6.9764    0.0000 C   0  0
   12.2856    7.3927    0.0000 C   0  0
   11.5571    6.9764    0.0000 C   0  0
   10.8285    7.3927    0.0000 C   0  0
   10.0999    7.3927    0.0000 C   0  0
    9.3714    6.9764    0.0000 C   0  0
    8.6428    7.3927    0.0000 C   0  0
    7.9142    7.3927    0.0000 C   0  0
    7.1857    6.9764    0.0000 C   0  0
    6.4571    7.3927    0.0000 C   0  0
    5.7286    6.9764    0.0000 C   0  0
    5.0000    7.3927    0.0000 C   0  0
   19.4053   10.0701    0.0000 C   0  0
   18.6767    9.6528    0.0000 C   0  0
   17.9482    9.6528    0.0000 C   0  0
   17.2196   10.0701    0.0000 C   0  0
   16.4910    9.6528    0.0000 C   0  0
   15.7625    9.6528    0.0000 C   0  0
   15.0339   10.0701    0.0000 C   0  0
   14.3054    9.6528    0.0000 C   0  0
   13.5768    9.6528    0.0000 C   0  0
   12.8482   10.0701    0.0000 C   0  0
   12.1197    9.6528    0.0000 C   0  0
   11.3911    9.6528    0.0000 C   0  0
   10.6625   10.0701    0.0000 C   0  0
    9.9340    9.6528    0.0000 C   0  0
    9.2054    9.6528    0.0000 C   0  0
    8.4769   10.0701    0.0000 C   0  0
    7.7483    9.6528    0.0000 C   0  0
    7.0197    9.6528    0.0000 C   0  0
    6.2912   10.0701    0.0000 C   0  0
    5.5626    9.6528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011155

> <Synonyms>
LMGL03011155

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011155

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23855

> <Molecular_Formula>
C60H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8668    7.3728    0.0000 C   0  0
   20.1497    6.9600    0.0000 C   0  0  1  0  0  0
   19.4330    7.3728    0.0000 C   0  0
   18.7159    6.9600    0.0000 O   0  0
   17.9991    7.3728    0.0000 C   0  0
   17.9991    8.2013    0.0000 O   0  0
   19.7354    6.2431    0.0000 O   0  0
   19.0185    5.8288    0.0000 C   0  0
   19.0185    5.0000    0.0000 O   0  0
   18.3018    6.2431    0.0000 C   0  0
   17.2823    6.9600    0.0000 C   0  0
   20.8668    8.2006    0.0000 O   0  0
   21.4521    8.7861    0.0000 C   0  0
   21.4521    9.6139    0.0000 C   0  0
   22.1691    8.3720    0.0000 O   0  0
   17.5794    5.8288    0.0000 C   0  0
   16.8569    6.2431    0.0000 C   0  0
   16.1344    5.8288    0.0000 C   0  0
   15.4119    6.2431    0.0000 C   0  0
   14.6894    5.8288    0.0000 C   0  0
   13.9669    6.2431    0.0000 C   0  0
   13.2444    5.8288    0.0000 C   0  0
   12.5219    6.2431    0.0000 C   0  0
   11.7994    5.8288    0.0000 C   0  0
   11.0770    5.8288    0.0000 C   0  0
   10.3545    6.2431    0.0000 C   0  0
    9.6320    5.8288    0.0000 C   0  0
    8.9095    5.8288    0.0000 C   0  0
    8.1870    6.2431    0.0000 C   0  0
    7.4645    5.8288    0.0000 C   0  0
    6.7420    6.2431    0.0000 C   0  0
    6.0195    5.8288    0.0000 C   0  0
    5.2970    6.2431    0.0000 C   0  0
   16.5599    7.3728    0.0000 C   0  0
   15.8374    6.9600    0.0000 C   0  0
   15.1149    7.3728    0.0000 C   0  0
   14.3924    6.9600    0.0000 C   0  0
   13.6699    7.3728    0.0000 C   0  0
   12.9474    6.9600    0.0000 C   0  0
   12.2249    7.3728    0.0000 C   0  0
   11.5024    6.9600    0.0000 C   0  0
   10.7799    7.3728    0.0000 C   0  0
   10.0574    6.9600    0.0000 C   0  0
    9.3349    7.3728    0.0000 C   0  0
    8.6125    6.9600    0.0000 C   0  0
    7.8900    7.3728    0.0000 C   0  0
    7.1675    6.9600    0.0000 C   0  0
    6.4450    7.3728    0.0000 C   0  0
    5.7225    6.9600    0.0000 C   0  0
    5.0000    7.3728    0.0000 C   0  0
   20.7302   10.0278    0.0000 C   0  0
   20.0078    9.6140    0.0000 C   0  0
   19.2853   10.0278    0.0000 C   0  0
   18.5628    9.6140    0.0000 C   0  0
   17.8403   10.0278    0.0000 C   0  0
   17.1178    9.6140    0.0000 C   0  0
   16.3953   10.0278    0.0000 C   0  0
   15.6728    9.6140    0.0000 C   0  0
   14.9503   10.0278    0.0000 C   0  0
   14.2278   10.0278    0.0000 C   0  0
   13.5053    9.6140    0.0000 C   0  0
   12.7828   10.0278    0.0000 C   0  0
   12.0603   10.0278    0.0000 C   0  0
   11.3379    9.6140    0.0000 C   0  0
   10.6154   10.0278    0.0000 C   0  0
    9.8929    9.6140    0.0000 C   0  0
    9.1704   10.0278    0.0000 C   0  0
    8.4479    9.6140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011157

> <Synonyms>
LMGL03011157

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011157

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23856

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.5551    7.3679    0.0000 C   0  0
   20.8395    6.9559    0.0000 C   0  0  1  0  0  0
   20.1242    7.3679    0.0000 C   0  0
   19.4086    6.9559    0.0000 O   0  0
   18.6934    7.3679    0.0000 C   0  0
   18.6934    8.1947    0.0000 O   0  0
   20.4261    6.2405    0.0000 O   0  0
   19.7107    5.8271    0.0000 C   0  0
   19.7107    5.0000    0.0000 O   0  0
   18.9954    6.2405    0.0000 C   0  0
   17.9780    6.9559    0.0000 C   0  0
   21.5551    8.1940    0.0000 O   0  0
   22.1392    8.7783    0.0000 C   0  0
   22.1392    9.6044    0.0000 C   0  0
   22.8547    8.3651    0.0000 O   0  0
   18.2745    5.8271    0.0000 C   0  0
   17.5535    6.2405    0.0000 C   0  0
   16.8325    5.8271    0.0000 C   0  0
   16.1115    6.2405    0.0000 C   0  0
   15.3905    5.8271    0.0000 C   0  0
   14.6695    6.2405    0.0000 C   0  0
   13.9485    5.8271    0.0000 C   0  0
   13.2274    6.2405    0.0000 C   0  0
   12.5064    5.8271    0.0000 C   0  0
   11.7854    5.8271    0.0000 C   0  0
   11.0644    6.2405    0.0000 C   0  0
   10.3434    5.8271    0.0000 C   0  0
    9.6224    6.2405    0.0000 C   0  0
    8.9014    5.8271    0.0000 C   0  0
    8.1804    6.2405    0.0000 C   0  0
    7.4594    5.8271    0.0000 C   0  0
    6.7384    6.2405    0.0000 C   0  0
    6.0174    5.8271    0.0000 C   0  0
   17.2571    7.3679    0.0000 C   0  0
   16.5361    6.9559    0.0000 C   0  0
   15.8150    7.3679    0.0000 C   0  0
   15.0940    6.9559    0.0000 C   0  0
   14.3730    7.3679    0.0000 C   0  0
   13.6520    6.9559    0.0000 C   0  0
   12.9310    7.3679    0.0000 C   0  0
   12.2100    6.9559    0.0000 C   0  0
   11.4890    7.3679    0.0000 C   0  0
   10.7680    6.9559    0.0000 C   0  0
   10.0470    7.3679    0.0000 C   0  0
    9.3260    6.9559    0.0000 C   0  0
    8.6050    7.3679    0.0000 C   0  0
    7.8840    6.9559    0.0000 C   0  0
    7.1630    7.3679    0.0000 C   0  0
    6.4420    6.9559    0.0000 C   0  0
    5.7210    7.3679    0.0000 C   0  0
    5.0000    6.9559    0.0000 C   0  0
   21.4188   10.0175    0.0000 C   0  0
   20.6978    9.6045    0.0000 C   0  0
   19.9768   10.0175    0.0000 C   0  0
   19.2558    9.6045    0.0000 C   0  0
   18.5348   10.0175    0.0000 C   0  0
   17.8138    9.6045    0.0000 C   0  0
   17.0928   10.0175    0.0000 C   0  0
   16.3718    9.6045    0.0000 C   0  0
   15.6508   10.0175    0.0000 C   0  0
   14.9298   10.0175    0.0000 C   0  0
   14.2088    9.6045    0.0000 C   0  0
   13.4878   10.0175    0.0000 C   0  0
   12.7668   10.0175    0.0000 C   0  0
   12.0458    9.6045    0.0000 C   0  0
   11.3248   10.0175    0.0000 C   0  0
   10.6038    9.6045    0.0000 C   0  0
    9.8828   10.0175    0.0000 C   0  0
    9.1618    9.6045    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011158

> <Synonyms>
LMGL03011158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011158

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23857

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6967    7.3921    0.0000 C   0  0
   19.9738    6.9759    0.0000 C   0  0  1  0  0  0
   19.2512    7.3921    0.0000 C   0  0
   18.5282    6.9759    0.0000 O   0  0
   17.8056    7.3921    0.0000 C   0  0
   17.8056    8.2274    0.0000 O   0  0
   19.5561    6.2532    0.0000 O   0  0
   18.8333    5.8355    0.0000 C   0  0
   18.8333    5.0000    0.0000 O   0  0
   18.1107    6.2532    0.0000 C   0  0
   17.0829    6.9759    0.0000 C   0  0
   20.6967    8.2267    0.0000 O   0  0
   21.2868    8.8169    0.0000 C   0  0
   21.2868    9.6515    0.0000 C   0  0
   22.0096    8.3995    0.0000 O   0  0
   17.3825    5.8355    0.0000 C   0  0
   16.6541    6.2532    0.0000 C   0  0
   15.9257    5.8355    0.0000 C   0  0
   15.1973    6.2532    0.0000 C   0  0
   14.4689    5.8355    0.0000 C   0  0
   13.7406    6.2532    0.0000 C   0  0
   13.0122    6.2532    0.0000 C   0  0
   12.2838    5.8355    0.0000 C   0  0
   11.5554    6.2532    0.0000 C   0  0
   10.8270    6.2532    0.0000 C   0  0
   10.0987    5.8355    0.0000 C   0  0
    9.3703    6.2532    0.0000 C   0  0
    8.6419    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4568    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3546    7.3921    0.0000 C   0  0
   15.6263    6.9759    0.0000 C   0  0
   14.8979    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4411    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    7.3921    0.0000 C   0  0
   10.5276    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3425    6.9759    0.0000 C   0  0
    7.6141    7.3921    0.0000 C   0  0
    6.8857    6.9759    0.0000 C   0  0
    6.1573    7.3921    0.0000 C   0  0
    5.4289    6.9759    0.0000 C   0  0
   20.5590   10.0688    0.0000 C   0  0
   19.8306    9.6516    0.0000 C   0  0
   19.1022   10.0688    0.0000 C   0  0
   18.3739    9.6516    0.0000 C   0  0
   17.6455   10.0688    0.0000 C   0  0
   16.9171    9.6516    0.0000 C   0  0
   16.1887    9.6516    0.0000 C   0  0
   15.4603   10.0688    0.0000 C   0  0
   14.7320    9.6516    0.0000 C   0  0
   14.0036    9.6516    0.0000 C   0  0
   13.2752   10.0688    0.0000 C   0  0
   12.5468    9.6516    0.0000 C   0  0
   11.8184    9.6516    0.0000 C   0  0
   11.0901   10.0688    0.0000 C   0  0
   10.3617    9.6516    0.0000 C   0  0
    9.6333   10.0688    0.0000 C   0  0
    8.9049    9.6516    0.0000 C   0  0
    8.1765   10.0688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011159

> <Synonyms>
LMGL03011159

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011159

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23858

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6965    7.3921    0.0000 C   0  0
   19.9736    6.9759    0.0000 C   0  0  1  0  0  0
   19.2510    7.3921    0.0000 C   0  0
   18.5281    6.9759    0.0000 O   0  0
   17.8055    7.3921    0.0000 C   0  0
   17.8055    8.2274    0.0000 O   0  0
   19.5559    6.2532    0.0000 O   0  0
   18.8332    5.8355    0.0000 C   0  0
   18.8332    5.0000    0.0000 O   0  0
   18.1106    6.2532    0.0000 C   0  0
   17.0827    6.9759    0.0000 C   0  0
   20.6965    8.2267    0.0000 O   0  0
   21.2866    8.8169    0.0000 C   0  0
   21.2866    9.6515    0.0000 C   0  0
   22.0094    8.3995    0.0000 O   0  0
   17.3823    5.8355    0.0000 C   0  0
   16.6539    6.2532    0.0000 C   0  0
   15.9255    5.8355    0.0000 C   0  0
   15.1972    6.2532    0.0000 C   0  0
   14.4688    5.8355    0.0000 C   0  0
   13.7404    6.2532    0.0000 C   0  0
   13.0121    5.8355    0.0000 C   0  0
   12.2837    6.2532    0.0000 C   0  0
   11.5553    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3702    5.8355    0.0000 C   0  0
    8.6418    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4567    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3545    7.3921    0.0000 C   0  0
   15.6261    6.9759    0.0000 C   0  0
   14.8977    7.3921    0.0000 C   0  0
   14.1694    6.9759    0.0000 C   0  0
   13.4410    7.3921    0.0000 C   0  0
   12.7126    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7991    7.3921    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3424    6.9759    0.0000 C   0  0
    7.6140    7.3921    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
    6.1573    6.9759    0.0000 C   0  0
    5.4289    7.3921    0.0000 C   0  0
   20.5588   10.0687    0.0000 C   0  0
   19.8304    9.6516    0.0000 C   0  0
   19.1020   10.0687    0.0000 C   0  0
   18.3737    9.6516    0.0000 C   0  0
   17.6453   10.0687    0.0000 C   0  0
   16.9169    9.6516    0.0000 C   0  0
   16.1886    9.6516    0.0000 C   0  0
   15.4602   10.0687    0.0000 C   0  0
   14.7318    9.6516    0.0000 C   0  0
   14.0035    9.6516    0.0000 C   0  0
   13.2751   10.0687    0.0000 C   0  0
   12.5467    9.6516    0.0000 C   0  0
   11.8184    9.6516    0.0000 C   0  0
   11.0900   10.0687    0.0000 C   0  0
   10.3616    9.6516    0.0000 C   0  0
    9.6332   10.0687    0.0000 C   0  0
    8.9049    9.6516    0.0000 C   0  0
    8.1765   10.0687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011160

> <Synonyms>
LMGL03011160

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011160

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23859

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8667    7.3728    0.0000 C   0  0
   20.1497    6.9599    0.0000 C   0  0  1  0  0  0
   19.4329    7.3728    0.0000 C   0  0
   18.7158    6.9599    0.0000 O   0  0
   17.9991    7.3728    0.0000 C   0  0
   17.9991    8.2013    0.0000 O   0  0
   19.7353    6.2431    0.0000 O   0  0
   19.0185    5.8288    0.0000 C   0  0
   19.0185    5.0000    0.0000 O   0  0
   18.3017    6.2431    0.0000 C   0  0
   17.2822    6.9599    0.0000 C   0  0
   20.8667    8.2006    0.0000 O   0  0
   21.4521    8.7860    0.0000 C   0  0
   21.4521    9.6139    0.0000 C   0  0
   22.1690    8.3720    0.0000 O   0  0
   17.5793    5.8288    0.0000 C   0  0
   16.8568    6.2431    0.0000 C   0  0
   16.1343    5.8288    0.0000 C   0  0
   15.4119    6.2431    0.0000 C   0  0
   14.6894    5.8288    0.0000 C   0  0
   13.9669    6.2431    0.0000 C   0  0
   13.2444    5.8288    0.0000 C   0  0
   12.5219    6.2431    0.0000 C   0  0
   11.7994    5.8288    0.0000 C   0  0
   11.0769    5.8288    0.0000 C   0  0
   10.3544    6.2431    0.0000 C   0  0
    9.6320    5.8288    0.0000 C   0  0
    8.9095    6.2431    0.0000 C   0  0
    8.1870    5.8288    0.0000 C   0  0
    7.4645    6.2431    0.0000 C   0  0
    6.7420    5.8288    0.0000 C   0  0
    6.0195    6.2431    0.0000 C   0  0
    5.2970    5.8288    0.0000 C   0  0
   16.5598    7.3728    0.0000 C   0  0
   15.8373    6.9599    0.0000 C   0  0
   15.1148    7.3728    0.0000 C   0  0
   14.3923    6.9599    0.0000 C   0  0
   13.6699    7.3728    0.0000 C   0  0
   12.9474    6.9599    0.0000 C   0  0
   12.2249    7.3728    0.0000 C   0  0
   11.5024    6.9599    0.0000 C   0  0
   10.7799    7.3728    0.0000 C   0  0
   10.0574    6.9599    0.0000 C   0  0
    9.3349    7.3728    0.0000 C   0  0
    8.6124    6.9599    0.0000 C   0  0
    7.8900    7.3728    0.0000 C   0  0
    7.1675    6.9599    0.0000 C   0  0
    6.4450    7.3728    0.0000 C   0  0
    5.7225    6.9599    0.0000 C   0  0
    5.0000    7.3728    0.0000 C   0  0
   20.7302   10.0278    0.0000 C   0  0
   20.0077    9.6140    0.0000 C   0  0
   19.2852   10.0278    0.0000 C   0  0
   18.5627    9.6140    0.0000 C   0  0
   17.8402   10.0278    0.0000 C   0  0
   17.1177    9.6140    0.0000 C   0  0
   16.3952    9.6140    0.0000 C   0  0
   15.6728   10.0278    0.0000 C   0  0
   14.9503    9.6140    0.0000 C   0  0
   14.2278    9.6140    0.0000 C   0  0
   13.5053   10.0278    0.0000 C   0  0
   12.7828    9.6140    0.0000 C   0  0
   12.0603    9.6140    0.0000 C   0  0
   11.3378   10.0278    0.0000 C   0  0
   10.6153    9.6140    0.0000 C   0  0
    9.8929   10.0278    0.0000 C   0  0
    9.1704    9.6140    0.0000 C   0  0
    8.4479   10.0278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011161

> <Synonyms>
LMGL03011161

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011161

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23860

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.5551    7.3679    0.0000 C   0  0
   20.8395    6.9559    0.0000 C   0  0  1  0  0  0
   20.1242    7.3679    0.0000 C   0  0
   19.4086    6.9559    0.0000 O   0  0
   18.6933    7.3679    0.0000 C   0  0
   18.6933    8.1947    0.0000 O   0  0
   20.4260    6.2405    0.0000 O   0  0
   19.7106    5.8270    0.0000 C   0  0
   19.7106    5.0000    0.0000 O   0  0
   18.9953    6.2405    0.0000 C   0  0
   17.9779    6.9559    0.0000 C   0  0
   21.5551    8.1940    0.0000 O   0  0
   22.1392    8.7782    0.0000 C   0  0
   22.1392    9.6044    0.0000 C   0  0
   22.8547    8.3651    0.0000 O   0  0
   18.2744    5.8270    0.0000 C   0  0
   17.5534    6.2405    0.0000 C   0  0
   16.8324    5.8270    0.0000 C   0  0
   16.1114    6.2405    0.0000 C   0  0
   15.3904    5.8270    0.0000 C   0  0
   14.6694    6.2405    0.0000 C   0  0
   13.9484    5.8270    0.0000 C   0  0
   13.2274    6.2405    0.0000 C   0  0
   12.5064    5.8270    0.0000 C   0  0
   11.7854    6.2405    0.0000 C   0  0
   11.0644    5.8270    0.0000 C   0  0
   10.3434    6.2405    0.0000 C   0  0
    9.6224    5.8270    0.0000 C   0  0
    8.9014    6.2405    0.0000 C   0  0
    8.1804    5.8270    0.0000 C   0  0
    7.4594    6.2405    0.0000 C   0  0
    6.7384    5.8270    0.0000 C   0  0
    6.0174    6.2405    0.0000 C   0  0
   17.2570    7.3679    0.0000 C   0  0
   16.5360    6.9559    0.0000 C   0  0
   15.8150    7.3679    0.0000 C   0  0
   15.0940    6.9559    0.0000 C   0  0
   14.3730    7.3679    0.0000 C   0  0
   13.6520    6.9559    0.0000 C   0  0
   12.9310    7.3679    0.0000 C   0  0
   12.2100    6.9559    0.0000 C   0  0
   11.4890    7.3679    0.0000 C   0  0
   10.7680    6.9559    0.0000 C   0  0
   10.0470    7.3679    0.0000 C   0  0
    9.3260    6.9559    0.0000 C   0  0
    8.6050    7.3679    0.0000 C   0  0
    7.8840    6.9559    0.0000 C   0  0
    7.1630    7.3679    0.0000 C   0  0
    6.4420    6.9559    0.0000 C   0  0
    5.7210    7.3679    0.0000 C   0  0
    5.0000    6.9559    0.0000 C   0  0
   21.4188   10.0175    0.0000 C   0  0
   20.6978    9.6045    0.0000 C   0  0
   19.9768   10.0175    0.0000 C   0  0
   19.2558    9.6045    0.0000 C   0  0
   18.5348   10.0175    0.0000 C   0  0
   17.8138    9.6045    0.0000 C   0  0
   17.0928    9.6045    0.0000 C   0  0
   16.3718   10.0175    0.0000 C   0  0
   15.6508    9.6045    0.0000 C   0  0
   14.9298    9.6045    0.0000 C   0  0
   14.2088   10.0175    0.0000 C   0  0
   13.4878    9.6045    0.0000 C   0  0
   12.7668    9.6045    0.0000 C   0  0
   12.0458   10.0175    0.0000 C   0  0
   11.3248    9.6045    0.0000 C   0  0
   10.6038   10.0175    0.0000 C   0  0
    9.8828    9.6045    0.0000 C   0  0
    9.1618   10.0175    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011162

> <Synonyms>
LMGL03011162

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011162

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23861

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6968    7.3921    0.0000 C   0  0
   19.9739    6.9760    0.0000 C   0  0  1  0  0  0
   19.2513    7.3921    0.0000 C   0  0
   18.5284    6.9760    0.0000 O   0  0
   17.8057    7.3921    0.0000 C   0  0
   17.8057    8.2275    0.0000 O   0  0
   19.5562    6.2532    0.0000 O   0  0
   18.8335    5.8355    0.0000 C   0  0
   18.8335    5.0000    0.0000 O   0  0
   18.1109    6.2532    0.0000 C   0  0
   17.0830    6.9760    0.0000 C   0  0
   20.6968    8.2268    0.0000 O   0  0
   21.2869    8.8169    0.0000 C   0  0
   21.2869    9.6516    0.0000 C   0  0
   22.0097    8.3995    0.0000 O   0  0
   17.3826    5.8355    0.0000 C   0  0
   16.6542    6.2532    0.0000 C   0  0
   15.9258    5.8355    0.0000 C   0  0
   15.1974    6.2532    0.0000 C   0  0
   14.4690    5.8355    0.0000 C   0  0
   13.7406    6.2532    0.0000 C   0  0
   13.0122    6.2532    0.0000 C   0  0
   12.2839    5.8355    0.0000 C   0  0
   11.5555    6.2532    0.0000 C   0  0
   10.8271    6.2532    0.0000 C   0  0
   10.0987    5.8355    0.0000 C   0  0
    9.3703    6.2532    0.0000 C   0  0
    8.6419    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1852    6.2532    0.0000 C   0  0
    6.4568    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3547    7.3921    0.0000 C   0  0
   15.6263    6.9760    0.0000 C   0  0
   14.8980    7.3921    0.0000 C   0  0
   14.1696    6.9760    0.0000 C   0  0
   13.4412    7.3921    0.0000 C   0  0
   12.7128    6.9760    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    7.3921    0.0000 C   0  0
   10.5276    6.9760    0.0000 C   0  0
    9.7993    7.3921    0.0000 C   0  0
    9.0709    6.9760    0.0000 C   0  0
    8.3425    7.3921    0.0000 C   0  0
    7.6141    6.9760    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
    6.1573    6.9760    0.0000 C   0  0
    5.4289    7.3921    0.0000 C   0  0
   20.5591   10.0689    0.0000 C   0  0
   19.8308    9.6517    0.0000 C   0  0
   19.1024   10.0689    0.0000 C   0  0
   18.3740   10.0689    0.0000 C   0  0
   17.6456    9.6517    0.0000 C   0  0
   16.9172   10.0689    0.0000 C   0  0
   16.1888   10.0689    0.0000 C   0  0
   15.4604    9.6517    0.0000 C   0  0
   14.7321   10.0689    0.0000 C   0  0
   14.0037   10.0689    0.0000 C   0  0
   13.2753    9.6517    0.0000 C   0  0
   12.5469   10.0689    0.0000 C   0  0
   11.8185   10.0689    0.0000 C   0  0
   11.0901    9.6517    0.0000 C   0  0
   10.3617   10.0689    0.0000 C   0  0
    9.6333    9.6517    0.0000 C   0  0
    8.9050   10.0689    0.0000 C   0  0
    8.1766    9.6517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011164

> <Synonyms>
LMGL03011164

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011164

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23862

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6966    7.3921    0.0000 C   0  0
   19.9737    6.9759    0.0000 C   0  0  1  0  0  0
   19.2511    7.3921    0.0000 C   0  0
   18.5282    6.9759    0.0000 O   0  0
   17.8056    7.3921    0.0000 C   0  0
   17.8056    8.2274    0.0000 O   0  0
   19.5560    6.2532    0.0000 O   0  0
   18.8333    5.8355    0.0000 C   0  0
   18.8333    5.0000    0.0000 O   0  0
   18.1107    6.2532    0.0000 C   0  0
   17.0829    6.9759    0.0000 C   0  0
   20.6966    8.2267    0.0000 O   0  0
   21.2867    8.8169    0.0000 C   0  0
   21.2867    9.6515    0.0000 C   0  0
   22.0095    8.3995    0.0000 O   0  0
   17.3824    5.8355    0.0000 C   0  0
   16.6540    6.2532    0.0000 C   0  0
   15.9256    5.8355    0.0000 C   0  0
   15.1973    6.2532    0.0000 C   0  0
   14.4689    5.8355    0.0000 C   0  0
   13.7405    6.2532    0.0000 C   0  0
   13.0121    5.8355    0.0000 C   0  0
   12.2838    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4568    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3546    7.3921    0.0000 C   0  0
   15.6262    6.9759    0.0000 C   0  0
   14.8978    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4411    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5276    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3424    6.9759    0.0000 C   0  0
    7.6141    7.3921    0.0000 C   0  0
    6.8857    6.9759    0.0000 C   0  0
    6.1573    7.3921    0.0000 C   0  0
    5.4289    6.9759    0.0000 C   0  0
   20.5589   10.0688    0.0000 C   0  0
   19.8306    9.6516    0.0000 C   0  0
   19.1022   10.0688    0.0000 C   0  0
   18.3738   10.0688    0.0000 C   0  0
   17.6454    9.6516    0.0000 C   0  0
   16.9170   10.0688    0.0000 C   0  0
   16.1887   10.0688    0.0000 C   0  0
   15.4603    9.6516    0.0000 C   0  0
   14.7319   10.0688    0.0000 C   0  0
   14.0035   10.0688    0.0000 C   0  0
   13.2752    9.6516    0.0000 C   0  0
   12.5468   10.0688    0.0000 C   0  0
   11.8184   10.0688    0.0000 C   0  0
   11.0900    9.6516    0.0000 C   0  0
   10.3617   10.0688    0.0000 C   0  0
    9.6333    9.6516    0.0000 C   0  0
    8.9049   10.0688    0.0000 C   0  0
    8.1765    9.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011165

> <Synonyms>
LMGL03011165

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011165

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23863

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6964    7.3921    0.0000 C   0  0
   19.9735    6.9759    0.0000 C   0  0  1  0  0  0
   19.2509    7.3921    0.0000 C   0  0
   18.5280    6.9759    0.0000 O   0  0
   17.8054    7.3921    0.0000 C   0  0
   17.8054    8.2274    0.0000 O   0  0
   19.5558    6.2532    0.0000 O   0  0
   18.8331    5.8355    0.0000 C   0  0
   18.8331    5.0000    0.0000 O   0  0
   18.1105    6.2532    0.0000 C   0  0
   17.0827    6.9759    0.0000 C   0  0
   20.6964    8.2267    0.0000 O   0  0
   21.2865    8.8168    0.0000 C   0  0
   21.2865    9.6514    0.0000 C   0  0
   22.0093    8.3994    0.0000 O   0  0
   17.3822    5.8355    0.0000 C   0  0
   16.6539    6.2532    0.0000 C   0  0
   15.9255    5.8355    0.0000 C   0  0
   15.1971    6.2532    0.0000 C   0  0
   14.4688    5.8355    0.0000 C   0  0
   13.7404    6.2532    0.0000 C   0  0
   13.0120    5.8355    0.0000 C   0  0
   12.2837    6.2532    0.0000 C   0  0
   11.5553    5.8355    0.0000 C   0  0
   10.8269    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3702    5.8355    0.0000 C   0  0
    8.6418    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4567    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3544    7.3921    0.0000 C   0  0
   15.6261    6.9759    0.0000 C   0  0
   14.8977    7.3921    0.0000 C   0  0
   14.1693    6.9759    0.0000 C   0  0
   13.4410    7.3921    0.0000 C   0  0
   12.7126    6.9759    0.0000 C   0  0
   11.9842    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7991    7.3921    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3424    6.9759    0.0000 C   0  0
    7.6140    7.3921    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
    6.1573    6.9759    0.0000 C   0  0
    5.4289    7.3921    0.0000 C   0  0
   20.5587   10.0687    0.0000 C   0  0
   19.8304    9.6515    0.0000 C   0  0
   19.1020   10.0687    0.0000 C   0  0
   18.3736   10.0687    0.0000 C   0  0
   17.6453    9.6515    0.0000 C   0  0
   16.9169   10.0687    0.0000 C   0  0
   16.1885   10.0687    0.0000 C   0  0
   15.4602    9.6515    0.0000 C   0  0
   14.7318   10.0687    0.0000 C   0  0
   14.0034   10.0687    0.0000 C   0  0
   13.2751    9.6515    0.0000 C   0  0
   12.5467   10.0687    0.0000 C   0  0
   11.8183   10.0687    0.0000 C   0  0
   11.0900    9.6515    0.0000 C   0  0
   10.3616   10.0687    0.0000 C   0  0
    9.6332    9.6515    0.0000 C   0  0
    8.9049   10.0687    0.0000 C   0  0
    8.1765    9.6515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011166

> <Synonyms>
LMGL03011166

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011166

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23864

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8667    7.3728    0.0000 C   0  0
   20.1496    6.9599    0.0000 C   0  0  1  0  0  0
   19.4328    7.3728    0.0000 C   0  0
   18.7158    6.9599    0.0000 O   0  0
   17.9990    7.3728    0.0000 C   0  0
   17.9990    8.2013    0.0000 O   0  0
   19.7353    6.2431    0.0000 O   0  0
   19.0184    5.8288    0.0000 C   0  0
   19.0184    5.0000    0.0000 O   0  0
   18.3016    6.2431    0.0000 C   0  0
   17.2821    6.9599    0.0000 C   0  0
   20.8667    8.2006    0.0000 O   0  0
   21.4520    8.7860    0.0000 C   0  0
   21.4520    9.6139    0.0000 C   0  0
   22.1690    8.3720    0.0000 O   0  0
   17.5793    5.8288    0.0000 C   0  0
   16.8568    6.2431    0.0000 C   0  0
   16.1343    5.8288    0.0000 C   0  0
   15.4118    6.2431    0.0000 C   0  0
   14.6893    5.8288    0.0000 C   0  0
   13.9668    6.2431    0.0000 C   0  0
   13.2444    5.8288    0.0000 C   0  0
   12.5219    6.2431    0.0000 C   0  0
   11.7994    5.8288    0.0000 C   0  0
   11.0769    6.2431    0.0000 C   0  0
   10.3544    5.8288    0.0000 C   0  0
    9.6319    6.2431    0.0000 C   0  0
    8.9094    5.8288    0.0000 C   0  0
    8.1870    6.2431    0.0000 C   0  0
    7.4645    5.8288    0.0000 C   0  0
    6.7420    6.2431    0.0000 C   0  0
    6.0195    5.8288    0.0000 C   0  0
    5.2970    6.2431    0.0000 C   0  0
   16.5598    7.3728    0.0000 C   0  0
   15.8373    6.9599    0.0000 C   0  0
   15.1148    7.3728    0.0000 C   0  0
   14.3923    6.9599    0.0000 C   0  0
   13.6698    7.3728    0.0000 C   0  0
   12.9473    6.9599    0.0000 C   0  0
   12.2248    7.3728    0.0000 C   0  0
   11.5024    6.9599    0.0000 C   0  0
   10.7799    7.3728    0.0000 C   0  0
   10.0574    6.9599    0.0000 C   0  0
    9.3349    7.3728    0.0000 C   0  0
    8.6124    6.9599    0.0000 C   0  0
    7.8899    7.3728    0.0000 C   0  0
    7.1675    6.9599    0.0000 C   0  0
    6.4450    7.3728    0.0000 C   0  0
    5.7225    6.9599    0.0000 C   0  0
    5.0000    7.3728    0.0000 C   0  0
   20.7301   10.0278    0.0000 C   0  0
   20.0076    9.6140    0.0000 C   0  0
   19.2851   10.0278    0.0000 C   0  0
   18.5626   10.0278    0.0000 C   0  0
   17.8402    9.6140    0.0000 C   0  0
   17.1177   10.0278    0.0000 C   0  0
   16.3952   10.0278    0.0000 C   0  0
   15.6727    9.6140    0.0000 C   0  0
   14.9502   10.0278    0.0000 C   0  0
   14.2277   10.0278    0.0000 C   0  0
   13.5053    9.6140    0.0000 C   0  0
   12.7828   10.0278    0.0000 C   0  0
   12.0603   10.0278    0.0000 C   0  0
   11.3378    9.6140    0.0000 C   0  0
   10.6153   10.0278    0.0000 C   0  0
    9.8928    9.6140    0.0000 C   0  0
    9.1703   10.0278    0.0000 C   0  0
    8.4479    9.6140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011167

> <Synonyms>
LMGL03011167

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011167

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23865

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7976    7.4075    0.0000 C   0  0
   20.0701    6.9886    0.0000 C   0  0  1  0  0  0
   19.3428    7.4075    0.0000 C   0  0
   18.6152    6.9886    0.0000 O   0  0
   17.8880    7.4075    0.0000 C   0  0
   17.8880    8.2482    0.0000 O   0  0
   19.6497    6.2613    0.0000 O   0  0
   18.9223    5.8409    0.0000 C   0  0
   18.9223    5.0000    0.0000 O   0  0
   18.1951    6.2613    0.0000 C   0  0
   17.1606    6.9886    0.0000 C   0  0
   20.7976    8.2475    0.0000 O   0  0
   21.3915    8.8415    0.0000 C   0  0
   21.3915    9.6814    0.0000 C   0  0
   22.1190    8.4214    0.0000 O   0  0
   17.4621    5.8409    0.0000 C   0  0
   16.7290    6.2613    0.0000 C   0  0
   15.9960    5.8409    0.0000 C   0  0
   15.2629    5.8409    0.0000 C   0  0
   14.5298    6.2613    0.0000 C   0  0
   13.7968    5.8409    0.0000 C   0  0
   13.0637    5.8409    0.0000 C   0  0
   12.3306    6.2613    0.0000 C   0  0
   11.5976    5.8409    0.0000 C   0  0
   10.8645    5.8409    0.0000 C   0  0
   10.1315    6.2613    0.0000 C   0  0
    9.3984    5.8409    0.0000 C   0  0
    8.6653    5.8409    0.0000 C   0  0
    7.9323    6.2613    0.0000 C   0  0
    7.1992    5.8409    0.0000 C   0  0
    6.4661    5.8409    0.0000 C   0  0
    5.7331    6.2613    0.0000 C   0  0
    5.0000    5.8409    0.0000 C   0  0
   16.4277    7.4075    0.0000 C   0  0
   15.6946    6.9886    0.0000 C   0  0
   14.9615    7.4075    0.0000 C   0  0
   14.2285    6.9886    0.0000 C   0  0
   13.4954    7.4075    0.0000 C   0  0
   12.7623    6.9886    0.0000 C   0  0
   12.0293    7.4075    0.0000 C   0  0
   11.2962    7.4075    0.0000 C   0  0
   10.5631    6.9886    0.0000 C   0  0
    9.8301    7.4075    0.0000 C   0  0
    9.0970    6.9886    0.0000 C   0  0
    8.3640    7.4075    0.0000 C   0  0
    7.6309    6.9886    0.0000 C   0  0
    6.8978    7.4075    0.0000 C   0  0
    6.1648    6.9886    0.0000 C   0  0
   20.6591   10.1014    0.0000 C   0  0
   19.9260    9.6815    0.0000 C   0  0
   19.1929   10.1014    0.0000 C   0  0
   18.4599   10.1014    0.0000 C   0  0
   17.7268    9.6815    0.0000 C   0  0
   16.9937   10.1014    0.0000 C   0  0
   16.2607   10.1014    0.0000 C   0  0
   15.5276    9.6815    0.0000 C   0  0
   14.7946   10.1014    0.0000 C   0  0
   14.0615   10.1014    0.0000 C   0  0
   13.3284    9.6815    0.0000 C   0  0
   12.5954   10.1014    0.0000 C   0  0
   11.8623   10.1014    0.0000 C   0  0
   11.1292    9.6815    0.0000 C   0  0
   10.3962   10.1014    0.0000 C   0  0
    9.6631   10.1014    0.0000 C   0  0
    8.9300    9.6815    0.0000 C   0  0
    8.1970   10.1014    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011168

> <Synonyms>
LMGL03011168

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011168

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23866

> <Molecular_Formula>
C60H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.70504

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.7974    7.4075    0.0000 C   0  0
   20.0699    6.9886    0.0000 C   0  0  1  0  0  0
   19.3426    7.4075    0.0000 C   0  0
   18.6151    6.9886    0.0000 O   0  0
   17.8878    7.4075    0.0000 C   0  0
   17.8878    8.2481    0.0000 O   0  0
   19.6495    6.2613    0.0000 O   0  0
   18.9221    5.8409    0.0000 C   0  0
   18.9221    5.0000    0.0000 O   0  0
   18.1949    6.2613    0.0000 C   0  0
   17.1605    6.9886    0.0000 C   0  0
   20.7974    8.2474    0.0000 O   0  0
   21.3913    8.8414    0.0000 C   0  0
   21.3913    9.6814    0.0000 C   0  0
   22.1188    8.4213    0.0000 O   0  0
   17.4619    5.8409    0.0000 C   0  0
   16.7289    6.2613    0.0000 C   0  0
   15.9958    5.8409    0.0000 C   0  0
   15.2628    5.8409    0.0000 C   0  0
   14.5297    6.2613    0.0000 C   0  0
   13.7967    5.8409    0.0000 C   0  0
   13.0636    5.8409    0.0000 C   0  0
   12.3305    6.2613    0.0000 C   0  0
   11.5975    5.8409    0.0000 C   0  0
   10.8644    5.8409    0.0000 C   0  0
   10.1314    6.2613    0.0000 C   0  0
    9.3983    5.8409    0.0000 C   0  0
    8.6653    5.8409    0.0000 C   0  0
    7.9322    6.2613    0.0000 C   0  0
    7.1992    5.8409    0.0000 C   0  0
    6.4661    6.2613    0.0000 C   0  0
    5.7331    5.8409    0.0000 C   0  0
    5.0000    6.2613    0.0000 C   0  0
   16.4275    7.4075    0.0000 C   0  0
   15.6944    6.9886    0.0000 C   0  0
   14.9614    7.4075    0.0000 C   0  0
   14.2283    6.9886    0.0000 C   0  0
   13.4953    7.4075    0.0000 C   0  0
   12.7622    6.9886    0.0000 C   0  0
   12.0292    7.4075    0.0000 C   0  0
   11.2961    7.4075    0.0000 C   0  0
   10.5631    6.9886    0.0000 C   0  0
    9.8300    7.4075    0.0000 C   0  0
    9.0970    7.4075    0.0000 C   0  0
    8.3639    6.9886    0.0000 C   0  0
    7.6308    7.4075    0.0000 C   0  0
    6.8978    6.9886    0.0000 C   0  0
    6.1647    7.4075    0.0000 C   0  0
   20.6589   10.1013    0.0000 C   0  0
   19.9258    9.6815    0.0000 C   0  0
   19.1927   10.1013    0.0000 C   0  0
   18.4597   10.1013    0.0000 C   0  0
   17.7266    9.6815    0.0000 C   0  0
   16.9936   10.1013    0.0000 C   0  0
   16.2605   10.1013    0.0000 C   0  0
   15.5275    9.6815    0.0000 C   0  0
   14.7944   10.1013    0.0000 C   0  0
   14.0614   10.1013    0.0000 C   0  0
   13.3283    9.6815    0.0000 C   0  0
   12.5953   10.1013    0.0000 C   0  0
   11.8622   10.1013    0.0000 C   0  0
   11.1291    9.6815    0.0000 C   0  0
   10.3961   10.1013    0.0000 C   0  0
    9.6630   10.1013    0.0000 C   0  0
    8.9300    9.6815    0.0000 C   0  0
    8.1969   10.1013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011169

> <Synonyms>
LMGL03011169

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011169

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23867

> <Molecular_Formula>
C60H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.70504

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6970    7.3922    0.0000 C   0  0
   19.9740    6.9760    0.0000 C   0  0  1  0  0  0
   19.2514    7.3922    0.0000 C   0  0
   18.5285    6.9760    0.0000 O   0  0
   17.8059    7.3922    0.0000 C   0  0
   17.8059    8.2275    0.0000 O   0  0
   19.5563    6.2532    0.0000 O   0  0
   18.8336    5.8355    0.0000 C   0  0
   18.8336    5.0000    0.0000 O   0  0
   18.1110    6.2532    0.0000 C   0  0
   17.0831    6.9760    0.0000 C   0  0
   20.6970    8.2268    0.0000 O   0  0
   21.2871    8.8170    0.0000 C   0  0
   21.2871    9.6516    0.0000 C   0  0
   22.0099    8.3996    0.0000 O   0  0
   17.3827    5.8355    0.0000 C   0  0
   16.6543    6.2532    0.0000 C   0  0
   15.9259    5.8355    0.0000 C   0  0
   15.1975    6.2532    0.0000 C   0  0
   14.4691    5.8355    0.0000 C   0  0
   13.7407    6.2532    0.0000 C   0  0
   13.0123    6.2532    0.0000 C   0  0
   12.2839    5.8355    0.0000 C   0  0
   11.5555    6.2532    0.0000 C   0  0
   10.8271    6.2532    0.0000 C   0  0
   10.0988    5.8355    0.0000 C   0  0
    9.3704    6.2532    0.0000 C   0  0
    8.6420    6.2532    0.0000 C   0  0
    7.9136    5.8355    0.0000 C   0  0
    7.1852    6.2532    0.0000 C   0  0
    6.4568    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3548    7.3922    0.0000 C   0  0
   15.6264    6.9760    0.0000 C   0  0
   14.8981    7.3922    0.0000 C   0  0
   14.1697    6.9760    0.0000 C   0  0
   13.4413    7.3922    0.0000 C   0  0
   12.7129    6.9760    0.0000 C   0  0
   11.9845    7.3922    0.0000 C   0  0
   11.2561    6.9760    0.0000 C   0  0
   10.5277    7.3922    0.0000 C   0  0
    9.7993    6.9760    0.0000 C   0  0
    9.0709    7.3922    0.0000 C   0  0
    8.3425    6.9760    0.0000 C   0  0
    7.6141    7.3922    0.0000 C   0  0
    6.8857    6.9760    0.0000 C   0  0
    6.1573    7.3922    0.0000 C   0  0
    5.4289    6.9760    0.0000 C   0  0
   20.5593   10.0689    0.0000 C   0  0
   19.8309    9.6517    0.0000 C   0  0
   19.1025   10.0689    0.0000 C   0  0
   18.3741   10.0689    0.0000 C   0  0
   17.6457    9.6517    0.0000 C   0  0
   16.9173   10.0689    0.0000 C   0  0
   16.1889   10.0689    0.0000 C   0  0
   15.4605    9.6517    0.0000 C   0  0
   14.7321   10.0689    0.0000 C   0  0
   14.0037   10.0689    0.0000 C   0  0
   13.2754    9.6517    0.0000 C   0  0
   12.5470   10.0689    0.0000 C   0  0
   11.8186   10.0689    0.0000 C   0  0
   11.0902    9.6517    0.0000 C   0  0
   10.3618   10.0689    0.0000 C   0  0
    9.6334   10.0689    0.0000 C   0  0
    8.9050    9.6517    0.0000 C   0  0
    8.1766   10.0689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011170

> <Synonyms>
LMGL03011170

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011170

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23868

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6968    7.3921    0.0000 C   0  0
   19.9738    6.9759    0.0000 C   0  0  1  0  0  0
   19.2512    7.3921    0.0000 C   0  0
   18.5283    6.9759    0.0000 O   0  0
   17.8057    7.3921    0.0000 C   0  0
   17.8057    8.2274    0.0000 O   0  0
   19.5561    6.2532    0.0000 O   0  0
   18.8334    5.8355    0.0000 C   0  0
   18.8334    5.0000    0.0000 O   0  0
   18.1108    6.2532    0.0000 C   0  0
   17.0830    6.9759    0.0000 C   0  0
   20.6968    8.2267    0.0000 O   0  0
   21.2868    8.8169    0.0000 C   0  0
   21.2868    9.6515    0.0000 C   0  0
   22.0097    8.3995    0.0000 O   0  0
   17.3825    5.8355    0.0000 C   0  0
   16.6541    6.2532    0.0000 C   0  0
   15.9257    5.8355    0.0000 C   0  0
   15.1974    6.2532    0.0000 C   0  0
   14.4690    5.8355    0.0000 C   0  0
   13.7406    6.2532    0.0000 C   0  0
   13.0122    5.8355    0.0000 C   0  0
   12.2838    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8271    5.8355    0.0000 C   0  0
   10.0987    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4568    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3547    7.3921    0.0000 C   0  0
   15.6263    6.9759    0.0000 C   0  0
   14.8979    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4412    7.3921    0.0000 C   0  0
   12.7128    6.9759    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    7.3921    0.0000 C   0  0
   10.5276    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0709    6.9759    0.0000 C   0  0
    8.3425    7.3921    0.0000 C   0  0
    7.6141    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
    6.1573    6.9759    0.0000 C   0  0
    5.4289    7.3921    0.0000 C   0  0
   20.5591   10.0688    0.0000 C   0  0
   19.8307    9.6516    0.0000 C   0  0
   19.1023   10.0688    0.0000 C   0  0
   18.3739   10.0688    0.0000 C   0  0
   17.6455    9.6516    0.0000 C   0  0
   16.9172   10.0688    0.0000 C   0  0
   16.1888   10.0688    0.0000 C   0  0
   15.4604    9.6516    0.0000 C   0  0
   14.7320   10.0688    0.0000 C   0  0
   14.0036   10.0688    0.0000 C   0  0
   13.2752    9.6516    0.0000 C   0  0
   12.5469   10.0688    0.0000 C   0  0
   11.8185   10.0688    0.0000 C   0  0
   11.0901    9.6516    0.0000 C   0  0
   10.3617   10.0688    0.0000 C   0  0
    9.6333   10.0688    0.0000 C   0  0
    8.9049    9.6516    0.0000 C   0  0
    8.1766   10.0688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011171

> <Synonyms>
LMGL03011171

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011171

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23869

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6965    7.3921    0.0000 C   0  0
   19.9736    6.9759    0.0000 C   0  0  1  0  0  0
   19.2510    7.3921    0.0000 C   0  0
   18.5281    6.9759    0.0000 O   0  0
   17.8055    7.3921    0.0000 C   0  0
   17.8055    8.2274    0.0000 O   0  0
   19.5559    6.2532    0.0000 O   0  0
   18.8332    5.8355    0.0000 C   0  0
   18.8332    5.0000    0.0000 O   0  0
   18.1106    6.2532    0.0000 C   0  0
   17.0828    6.9759    0.0000 C   0  0
   20.6965    8.2267    0.0000 O   0  0
   21.2866    8.8169    0.0000 C   0  0
   21.2866    9.6515    0.0000 C   0  0
   22.0094    8.3995    0.0000 O   0  0
   17.3823    5.8355    0.0000 C   0  0
   16.6540    6.2532    0.0000 C   0  0
   15.9256    5.8355    0.0000 C   0  0
   15.1972    6.2532    0.0000 C   0  0
   14.4689    5.8355    0.0000 C   0  0
   13.7405    6.2532    0.0000 C   0  0
   13.0121    5.8355    0.0000 C   0  0
   12.2837    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3702    5.8355    0.0000 C   0  0
    8.6419    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4567    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3545    7.3921    0.0000 C   0  0
   15.6262    6.9759    0.0000 C   0  0
   14.8978    7.3921    0.0000 C   0  0
   14.1694    6.9759    0.0000 C   0  0
   13.4410    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3424    6.9759    0.0000 C   0  0
    7.6140    7.3921    0.0000 C   0  0
    6.8857    6.9759    0.0000 C   0  0
    6.1573    7.3921    0.0000 C   0  0
    5.4289    6.9759    0.0000 C   0  0
   20.5589   10.0688    0.0000 C   0  0
   19.8305    9.6516    0.0000 C   0  0
   19.1021   10.0688    0.0000 C   0  0
   18.3737   10.0688    0.0000 C   0  0
   17.6454    9.6516    0.0000 C   0  0
   16.9170   10.0688    0.0000 C   0  0
   16.1886   10.0688    0.0000 C   0  0
   15.4602    9.6516    0.0000 C   0  0
   14.7319   10.0688    0.0000 C   0  0
   14.0035   10.0688    0.0000 C   0  0
   13.2751    9.6516    0.0000 C   0  0
   12.5468   10.0688    0.0000 C   0  0
   11.8184   10.0688    0.0000 C   0  0
   11.0900    9.6516    0.0000 C   0  0
   10.3616   10.0688    0.0000 C   0  0
    9.6333   10.0688    0.0000 C   0  0
    8.9049    9.6516    0.0000 C   0  0
    8.1765   10.0688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011172

> <Synonyms>
LMGL03011172

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011172

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23870

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6963    7.3921    0.0000 C   0  0
   19.9734    6.9759    0.0000 C   0  0  1  0  0  0
   19.2508    7.3921    0.0000 C   0  0
   18.5279    6.9759    0.0000 O   0  0
   17.8053    7.3921    0.0000 C   0  0
   17.8053    8.2274    0.0000 O   0  0
   19.5557    6.2532    0.0000 O   0  0
   18.8330    5.8355    0.0000 C   0  0
   18.8330    5.0000    0.0000 O   0  0
   18.1104    6.2532    0.0000 C   0  0
   17.0826    6.9759    0.0000 C   0  0
   20.6963    8.2266    0.0000 O   0  0
   21.2864    8.8168    0.0000 C   0  0
   21.2864    9.6514    0.0000 C   0  0
   22.0092    8.3994    0.0000 O   0  0
   17.3822    5.8355    0.0000 C   0  0
   16.6538    6.2532    0.0000 C   0  0
   15.9254    5.8355    0.0000 C   0  0
   15.1971    6.2532    0.0000 C   0  0
   14.4687    5.8355    0.0000 C   0  0
   13.7404    6.2532    0.0000 C   0  0
   13.0120    5.8355    0.0000 C   0  0
   12.2836    6.2532    0.0000 C   0  0
   11.5553    5.8355    0.0000 C   0  0
   10.8269    6.2532    0.0000 C   0  0
   10.0985    5.8355    0.0000 C   0  0
    9.3702    6.2532    0.0000 C   0  0
    8.6418    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4567    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3544    7.3921    0.0000 C   0  0
   15.6260    6.9759    0.0000 C   0  0
   14.8976    7.3921    0.0000 C   0  0
   14.1693    6.9759    0.0000 C   0  0
   13.4409    7.3921    0.0000 C   0  0
   12.7126    6.9759    0.0000 C   0  0
   11.9842    7.3921    0.0000 C   0  0
   11.2558    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7991    7.3921    0.0000 C   0  0
    9.0707    7.3921    0.0000 C   0  0
    8.3424    6.9759    0.0000 C   0  0
    7.6140    7.3921    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
    6.1573    6.9759    0.0000 C   0  0
    5.4289    7.3921    0.0000 C   0  0
   20.5586   10.0687    0.0000 C   0  0
   19.8303    9.6515    0.0000 C   0  0
   19.1019   10.0687    0.0000 C   0  0
   18.3736   10.0687    0.0000 C   0  0
   17.6452    9.6515    0.0000 C   0  0
   16.9168   10.0687    0.0000 C   0  0
   16.1885   10.0687    0.0000 C   0  0
   15.4601    9.6515    0.0000 C   0  0
   14.7317   10.0687    0.0000 C   0  0
   14.0034   10.0687    0.0000 C   0  0
   13.2750    9.6515    0.0000 C   0  0
   12.5467   10.0687    0.0000 C   0  0
   11.8183   10.0687    0.0000 C   0  0
   11.0899    9.6515    0.0000 C   0  0
   10.3616   10.0687    0.0000 C   0  0
    9.6332   10.0687    0.0000 C   0  0
    8.9048    9.6515    0.0000 C   0  0
    8.1765   10.0687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011173

> <Synonyms>
LMGL03011173

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011173

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23871

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.9006    7.3778    0.0000 C   0  0
   20.1820    6.9641    0.0000 C   0  0  1  0  0  0
   19.4637    7.3778    0.0000 C   0  0
   18.7451    6.9641    0.0000 O   0  0
   18.0268    7.3778    0.0000 C   0  0
   18.0268    8.2082    0.0000 O   0  0
   19.7668    6.2457    0.0000 O   0  0
   19.0484    5.8305    0.0000 C   0  0
   19.0484    5.0000    0.0000 O   0  0
   18.3301    6.2457    0.0000 C   0  0
   17.3084    6.9641    0.0000 C   0  0
   20.9006    8.2075    0.0000 O   0  0
   21.4872    8.7941    0.0000 C   0  0
   21.4872    9.6237    0.0000 C   0  0
   22.2057    8.3792    0.0000 O   0  0
   17.6062    5.8305    0.0000 C   0  0
   16.8821    6.2457    0.0000 C   0  0
   16.1581    5.8305    0.0000 C   0  0
   15.4341    6.2457    0.0000 C   0  0
   14.7101    5.8305    0.0000 C   0  0
   13.9860    6.2457    0.0000 C   0  0
   13.2620    5.8305    0.0000 C   0  0
   12.5380    6.2457    0.0000 C   0  0
   11.8139    5.8305    0.0000 C   0  0
   11.0899    6.2457    0.0000 C   0  0
   10.3659    5.8305    0.0000 C   0  0
    9.6418    6.2457    0.0000 C   0  0
    8.9178    5.8305    0.0000 C   0  0
    8.1938    6.2457    0.0000 C   0  0
    7.4697    5.8305    0.0000 C   0  0
    6.7457    6.2457    0.0000 C   0  0
    6.0217    5.8305    0.0000 C   0  0
   16.5845    7.3778    0.0000 C   0  0
   15.8605    6.9641    0.0000 C   0  0
   15.1364    7.3778    0.0000 C   0  0
   14.4124    6.9641    0.0000 C   0  0
   13.6884    7.3778    0.0000 C   0  0
   12.9643    6.9641    0.0000 C   0  0
   12.2403    7.3778    0.0000 C   0  0
   11.5163    6.9641    0.0000 C   0  0
   10.7922    7.3778    0.0000 C   0  0
   10.0682    6.9641    0.0000 C   0  0
    9.3442    7.3778    0.0000 C   0  0
    8.6202    6.9641    0.0000 C   0  0
    7.8961    7.3778    0.0000 C   0  0
    7.1721    6.9641    0.0000 C   0  0
    6.4481    7.3778    0.0000 C   0  0
    5.7240    6.9641    0.0000 C   0  0
    5.0000    7.3778    0.0000 C   0  0
   20.7637   10.0385    0.0000 C   0  0
   20.0397    9.6238    0.0000 C   0  0
   19.3157   10.0385    0.0000 C   0  0
   18.5917   10.0385    0.0000 C   0  0
   17.8676    9.6238    0.0000 C   0  0
   17.1436   10.0385    0.0000 C   0  0
   16.4196   10.0385    0.0000 C   0  0
   15.6955    9.6238    0.0000 C   0  0
   14.9715   10.0385    0.0000 C   0  0
   14.2475   10.0385    0.0000 C   0  0
   13.5234    9.6238    0.0000 C   0  0
   12.7994   10.0385    0.0000 C   0  0
   12.0754   10.0385    0.0000 C   0  0
   11.3514    9.6238    0.0000 C   0  0
   10.6273   10.0385    0.0000 C   0  0
    9.9033   10.0385    0.0000 C   0  0
    9.1793    9.6238    0.0000 C   0  0
    8.4552   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011174

> <Synonyms>
LMGL03011174

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011174

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23872

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   21.1969    7.3589    0.0000 C   0  0
   20.4840    6.9485    0.0000 C   0  0  1  0  0  0
   19.7715    7.3589    0.0000 C   0  0
   19.0586    6.9485    0.0000 O   0  0
   18.3460    7.3589    0.0000 C   0  0
   18.3460    8.1826    0.0000 O   0  0
   20.0721    6.2358    0.0000 O   0  0
   19.3594    5.8239    0.0000 C   0  0
   19.3594    5.0000    0.0000 O   0  0
   18.6469    6.2358    0.0000 C   0  0
   17.6333    6.9485    0.0000 C   0  0
   21.1969    8.1819    0.0000 O   0  0
   21.7788    8.7639    0.0000 C   0  0
   21.7788    9.5869    0.0000 C   0  0
   22.4916    8.3523    0.0000 O   0  0
   17.9287    5.8239    0.0000 C   0  0
   17.2104    6.2358    0.0000 C   0  0
   16.4922    5.8239    0.0000 C   0  0
   15.7739    6.2358    0.0000 C   0  0
   15.0557    5.8239    0.0000 C   0  0
   14.3374    6.2358    0.0000 C   0  0
   13.6191    5.8239    0.0000 C   0  0
   12.9009    6.2358    0.0000 C   0  0
   12.1826    5.8239    0.0000 C   0  0
   11.4644    6.2358    0.0000 C   0  0
   10.7461    5.8239    0.0000 C   0  0
   10.0278    6.2358    0.0000 C   0  0
    9.3096    5.8239    0.0000 C   0  0
    8.5913    6.2358    0.0000 C   0  0
    7.8730    5.8239    0.0000 C   0  0
    7.1548    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7183    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.9152    7.3589    0.0000 C   0  0
   16.1969    6.9485    0.0000 C   0  0
   15.4786    7.3589    0.0000 C   0  0
   14.7604    6.9485    0.0000 C   0  0
   14.0421    7.3589    0.0000 C   0  0
   13.3239    6.9485    0.0000 C   0  0
   12.6056    7.3589    0.0000 C   0  0
   11.8873    7.3589    0.0000 C   0  0
   11.1691    6.9485    0.0000 C   0  0
   10.4508    7.3589    0.0000 C   0  0
    9.7325    6.9485    0.0000 C   0  0
    9.0143    7.3589    0.0000 C   0  0
    8.2960    6.9485    0.0000 C   0  0
    7.5778    7.3589    0.0000 C   0  0
   21.0611    9.9984    0.0000 C   0  0
   20.3429    9.5870    0.0000 C   0  0
   19.6246    9.9984    0.0000 C   0  0
   18.9063    9.5870    0.0000 C   0  0
   18.1881    9.9984    0.0000 C   0  0
   17.4698    9.5870    0.0000 C   0  0
   16.7516    9.9984    0.0000 C   0  0
   16.0333    9.5870    0.0000 C   0  0
   15.3150    9.9984    0.0000 C   0  0
   14.5968    9.5870    0.0000 C   0  0
   13.8785    9.9984    0.0000 C   0  0
   13.1603    9.5870    0.0000 C   0  0
   12.4420    9.9984    0.0000 C   0  0
   11.7237    9.5870    0.0000 C   0  0
   11.0055    9.9984    0.0000 C   0  0
   10.2872    9.5870    0.0000 C   0  0
    9.5689    9.9984    0.0000 C   0  0
    8.8507    9.5870    0.0000 C   0  0
    8.1324    9.9984    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011175

> <Synonyms>
LMGL03011175

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011175

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
23873

> <Molecular_Formula>
C61H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6030    7.3778    0.0000 C   0  0
   19.8844    6.9641    0.0000 C   0  0  1  0  0  0
   19.1661    7.3778    0.0000 C   0  0
   18.4475    6.9641    0.0000 O   0  0
   17.7292    7.3778    0.0000 C   0  0
   17.7292    8.2082    0.0000 O   0  0
   19.4691    6.2457    0.0000 O   0  0
   18.7507    5.8305    0.0000 C   0  0
   18.7507    5.0000    0.0000 O   0  0
   18.0324    6.2457    0.0000 C   0  0
   17.0108    6.9641    0.0000 C   0  0
   20.6030    8.2075    0.0000 O   0  0
   21.1895    8.7941    0.0000 C   0  0
   21.1895    9.6237    0.0000 C   0  0
   21.9080    8.3792    0.0000 O   0  0
   17.3085    5.8305    0.0000 C   0  0
   16.5845    6.2457    0.0000 C   0  0
   15.8605    5.8305    0.0000 C   0  0
   15.1364    5.8305    0.0000 C   0  0
   14.4124    6.2457    0.0000 C   0  0
   13.6884    5.8305    0.0000 C   0  0
   12.9643    5.8305    0.0000 C   0  0
   12.2403    6.2457    0.0000 C   0  0
   11.5163    5.8305    0.0000 C   0  0
   10.7922    5.8305    0.0000 C   0  0
   10.0682    6.2457    0.0000 C   0  0
    9.3442    5.8305    0.0000 C   0  0
    8.6202    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4481    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2868    7.3778    0.0000 C   0  0
   15.5628    6.9641    0.0000 C   0  0
   14.8388    7.3778    0.0000 C   0  0
   14.1147    6.9641    0.0000 C   0  0
   13.3907    7.3778    0.0000 C   0  0
   12.6667    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2186    6.9641    0.0000 C   0  0
   10.4946    7.3778    0.0000 C   0  0
    9.7706    6.9641    0.0000 C   0  0
    9.0465    7.3778    0.0000 C   0  0
    8.3225    6.9641    0.0000 C   0  0
    7.5985    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
   20.4661   10.0385    0.0000 C   0  0
   19.7421    9.6238    0.0000 C   0  0
   19.0180   10.0385    0.0000 C   0  0
   18.2940    9.6238    0.0000 C   0  0
   17.5700   10.0385    0.0000 C   0  0
   16.8459    9.6238    0.0000 C   0  0
   16.1219   10.0385    0.0000 C   0  0
   15.3979    9.6238    0.0000 C   0  0
   14.6738   10.0385    0.0000 C   0  0
   13.9498    9.6238    0.0000 C   0  0
   13.2258   10.0385    0.0000 C   0  0
   12.5018    9.6238    0.0000 C   0  0
   11.7777   10.0385    0.0000 C   0  0
   11.0537    9.6238    0.0000 C   0  0
   10.3297   10.0385    0.0000 C   0  0
    9.6056    9.6238    0.0000 C   0  0
    8.8816   10.0385    0.0000 C   0  0
    8.1576    9.6238    0.0000 C   0  0
    7.4335   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011176

> <Synonyms>
LMGL03011176

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011176

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23874

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6027    7.3778    0.0000 C   0  0
   19.8842    6.9641    0.0000 C   0  0  1  0  0  0
   19.1659    7.3778    0.0000 C   0  0
   18.4473    6.9641    0.0000 O   0  0
   17.7290    7.3778    0.0000 C   0  0
   17.7290    8.2081    0.0000 O   0  0
   19.4689    6.2457    0.0000 O   0  0
   18.7506    5.8305    0.0000 C   0  0
   18.7506    5.0000    0.0000 O   0  0
   18.0323    6.2457    0.0000 C   0  0
   17.0106    6.9641    0.0000 C   0  0
   20.6027    8.2074    0.0000 O   0  0
   21.1893    8.7941    0.0000 C   0  0
   21.1893    9.6237    0.0000 C   0  0
   21.9078    8.3792    0.0000 O   0  0
   17.3083    5.8305    0.0000 C   0  0
   16.5843    6.2457    0.0000 C   0  0
   15.8603    5.8305    0.0000 C   0  0
   15.1363    5.8305    0.0000 C   0  0
   14.4123    6.2457    0.0000 C   0  0
   13.6882    5.8305    0.0000 C   0  0
   12.9642    5.8305    0.0000 C   0  0
   12.2402    6.2457    0.0000 C   0  0
   11.5162    5.8305    0.0000 C   0  0
   10.7922    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    5.8305    0.0000 C   0  0
    7.8961    6.2457    0.0000 C   0  0
    7.1721    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2867    7.3778    0.0000 C   0  0
   15.5627    6.9641    0.0000 C   0  0
   14.8386    7.3778    0.0000 C   0  0
   14.1146    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6666    6.9641    0.0000 C   0  0
   11.9426    7.3778    0.0000 C   0  0
   11.2185    7.3778    0.0000 C   0  0
   10.4945    6.9641    0.0000 C   0  0
    9.7705    7.3778    0.0000 C   0  0
    9.0465    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
   20.4659   10.0385    0.0000 C   0  0
   19.7419    9.6238    0.0000 C   0  0
   19.0178   10.0385    0.0000 C   0  0
   18.2938    9.6238    0.0000 C   0  0
   17.5698   10.0385    0.0000 C   0  0
   16.8458    9.6238    0.0000 C   0  0
   16.1218   10.0385    0.0000 C   0  0
   15.3977    9.6238    0.0000 C   0  0
   14.6737   10.0385    0.0000 C   0  0
   13.9497    9.6238    0.0000 C   0  0
   13.2257   10.0385    0.0000 C   0  0
   12.5017    9.6238    0.0000 C   0  0
   11.7776   10.0385    0.0000 C   0  0
   11.0536    9.6238    0.0000 C   0  0
   10.3296   10.0385    0.0000 C   0  0
    9.6056    9.6238    0.0000 C   0  0
    8.8816   10.0385    0.0000 C   0  0
    8.1575    9.6238    0.0000 C   0  0
    7.4335   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011177

> <Synonyms>
LMGL03011177

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011177

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23875

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1657    7.3778    0.0000 C   0  0
   18.4471    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4688    6.2457    0.0000 O   0  0
   18.7504    5.8305    0.0000 C   0  0
   18.7504    5.0000    0.0000 O   0  0
   18.0321    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1891    8.7940    0.0000 C   0  0
   21.1891    9.6236    0.0000 C   0  0
   21.9076    8.3791    0.0000 O   0  0
   17.3082    5.8305    0.0000 C   0  0
   16.5842    6.2457    0.0000 C   0  0
   15.8602    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    6.2457    0.0000 C   0  0
   12.2401    5.8305    0.0000 C   0  0
   11.5161    6.2457    0.0000 C   0  0
   10.7921    6.2457    0.0000 C   0  0
   10.0681    5.8305    0.0000 C   0  0
    9.3441    6.2457    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1145    6.9641    0.0000 C   0  0
   13.3905    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2184    7.3778    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3778    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
   20.4657   10.0384    0.0000 C   0  0
   19.7417    9.6237    0.0000 C   0  0
   19.0177   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456    9.6237    0.0000 C   0  0
   16.1216   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6736   10.0384    0.0000 C   0  0
   13.9496    9.6237    0.0000 C   0  0
   13.2256   10.0384    0.0000 C   0  0
   12.5016    9.6237    0.0000 C   0  0
   11.7775   10.0384    0.0000 C   0  0
   11.0535    9.6237    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575    9.6237    0.0000 C   0  0
    7.4335   10.0384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011178

> <Synonyms>
LMGL03011178

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011178

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23876

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5088    7.3635    0.0000 C   0  0
   19.7945    6.9523    0.0000 C   0  0  1  0  0  0
   19.0805    7.3635    0.0000 C   0  0
   18.3663    6.9523    0.0000 O   0  0
   17.6523    7.3635    0.0000 C   0  0
   17.6523    8.1888    0.0000 O   0  0
   19.3818    6.2382    0.0000 O   0  0
   18.6677    5.8255    0.0000 C   0  0
   18.6677    5.0000    0.0000 O   0  0
   17.9538    6.2382    0.0000 C   0  0
   16.9383    6.9523    0.0000 C   0  0
   20.5088    8.1881    0.0000 O   0  0
   21.0918    8.7712    0.0000 C   0  0
   21.0918    9.5958    0.0000 C   0  0
   21.8060    8.3588    0.0000 O   0  0
   17.2342    5.8255    0.0000 C   0  0
   16.5146    6.2382    0.0000 C   0  0
   15.7949    5.8255    0.0000 C   0  0
   15.0752    6.2382    0.0000 C   0  0
   14.3556    5.8255    0.0000 C   0  0
   13.6359    6.2382    0.0000 C   0  0
   12.9163    5.8255    0.0000 C   0  0
   12.1966    6.2382    0.0000 C   0  0
   11.4769    5.8255    0.0000 C   0  0
   10.7573    5.8255    0.0000 C   0  0
   10.0376    6.2382    0.0000 C   0  0
    9.3180    5.8255    0.0000 C   0  0
    8.5983    5.8255    0.0000 C   0  0
    7.8786    6.2382    0.0000 C   0  0
    7.1590    5.8255    0.0000 C   0  0
    6.4393    6.2382    0.0000 C   0  0
    5.7197    5.8255    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
   16.2187    7.3635    0.0000 C   0  0
   15.4990    6.9523    0.0000 C   0  0
   14.7794    7.3635    0.0000 C   0  0
   14.0597    6.9523    0.0000 C   0  0
   13.3401    7.3635    0.0000 C   0  0
   12.6204    6.9523    0.0000 C   0  0
   11.9007    7.3635    0.0000 C   0  0
   11.1811    6.9523    0.0000 C   0  0
   10.4614    7.3635    0.0000 C   0  0
    9.7418    6.9523    0.0000 C   0  0
    9.0221    7.3635    0.0000 C   0  0
    8.3024    6.9523    0.0000 C   0  0
    7.5828    7.3635    0.0000 C   0  0
    6.8631    6.9523    0.0000 C   0  0
    6.1435    7.3635    0.0000 C   0  0
    5.4238    6.9523    0.0000 C   0  0
   20.3727   10.0081    0.0000 C   0  0
   19.6531    9.5959    0.0000 C   0  0
   18.9334   10.0081    0.0000 C   0  0
   18.2137    9.5959    0.0000 C   0  0
   17.4941   10.0081    0.0000 C   0  0
   16.7744    9.5959    0.0000 C   0  0
   16.0548   10.0081    0.0000 C   0  0
   15.3351    9.5959    0.0000 C   0  0
   14.6155   10.0081    0.0000 C   0  0
   13.8958    9.5959    0.0000 C   0  0
   13.1761   10.0081    0.0000 C   0  0
   12.4565    9.5959    0.0000 C   0  0
   11.7368   10.0081    0.0000 C   0  0
   11.0172    9.5959    0.0000 C   0  0
   10.2975   10.0081    0.0000 C   0  0
    9.5778    9.5959    0.0000 C   0  0
    8.8582   10.0081    0.0000 C   0  0
    8.1385    9.5959    0.0000 C   0  0
    7.4189   10.0081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011179

> <Synonyms>
LMGL03011179

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011179

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23877

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5086    7.3635    0.0000 C   0  0
   19.7943    6.9523    0.0000 C   0  0  1  0  0  0
   19.0804    7.3635    0.0000 C   0  0
   18.3661    6.9523    0.0000 O   0  0
   17.6521    7.3635    0.0000 C   0  0
   17.6521    8.1887    0.0000 O   0  0
   19.3816    6.2382    0.0000 O   0  0
   18.6676    5.8255    0.0000 C   0  0
   18.6676    5.0000    0.0000 O   0  0
   17.9536    6.2382    0.0000 C   0  0
   16.9381    6.9523    0.0000 C   0  0
   20.5086    8.1880    0.0000 O   0  0
   21.0916    8.7712    0.0000 C   0  0
   21.0916    9.5958    0.0000 C   0  0
   21.8057    8.3588    0.0000 O   0  0
   17.2341    5.8255    0.0000 C   0  0
   16.5144    6.2382    0.0000 C   0  0
   15.7948    5.8255    0.0000 C   0  0
   15.0751    6.2382    0.0000 C   0  0
   14.3555    5.8255    0.0000 C   0  0
   13.6358    6.2382    0.0000 C   0  0
   12.9162    5.8255    0.0000 C   0  0
   12.1965    6.2382    0.0000 C   0  0
   11.4769    5.8255    0.0000 C   0  0
   10.7572    5.8255    0.0000 C   0  0
   10.0375    6.2382    0.0000 C   0  0
    9.3179    5.8255    0.0000 C   0  0
    8.5982    6.2382    0.0000 C   0  0
    7.8786    5.8255    0.0000 C   0  0
    7.1589    6.2382    0.0000 C   0  0
    6.4393    5.8255    0.0000 C   0  0
    5.7196    6.2382    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.2185    7.3635    0.0000 C   0  0
   15.4989    6.9523    0.0000 C   0  0
   14.7792    7.3635    0.0000 C   0  0
   14.0596    6.9523    0.0000 C   0  0
   13.3399    7.3635    0.0000 C   0  0
   12.6203    6.9523    0.0000 C   0  0
   11.9006    7.3635    0.0000 C   0  0
   11.1810    7.3635    0.0000 C   0  0
   10.4613    6.9523    0.0000 C   0  0
    9.7417    7.3635    0.0000 C   0  0
    9.0220    6.9523    0.0000 C   0  0
    8.3024    7.3635    0.0000 C   0  0
    7.5827    6.9523    0.0000 C   0  0
    6.8631    7.3635    0.0000 C   0  0
    6.1434    6.9523    0.0000 C   0  0
    5.4238    7.3635    0.0000 C   0  0
   20.3725   10.0081    0.0000 C   0  0
   19.6529    9.5959    0.0000 C   0  0
   18.9332   10.0081    0.0000 C   0  0
   18.2136    9.5959    0.0000 C   0  0
   17.4939   10.0081    0.0000 C   0  0
   16.7743    9.5959    0.0000 C   0  0
   16.0546   10.0081    0.0000 C   0  0
   15.3350    9.5959    0.0000 C   0  0
   14.6153   10.0081    0.0000 C   0  0
   13.8957    9.5959    0.0000 C   0  0
   13.1760   10.0081    0.0000 C   0  0
   12.4564    9.5959    0.0000 C   0  0
   11.7367   10.0081    0.0000 C   0  0
   11.0171    9.5959    0.0000 C   0  0
   10.2974   10.0081    0.0000 C   0  0
    9.5778    9.5959    0.0000 C   0  0
    8.8581   10.0081    0.0000 C   0  0
    8.1385    9.5959    0.0000 C   0  0
    7.4188   10.0081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011180

> <Synonyms>
LMGL03011180

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011180

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23878

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5084    7.3634    0.0000 C   0  0
   19.7941    6.9522    0.0000 C   0  0  1  0  0  0
   19.0802    7.3634    0.0000 C   0  0
   18.3659    6.9522    0.0000 O   0  0
   17.6520    7.3634    0.0000 C   0  0
   17.6520    8.1887    0.0000 O   0  0
   19.3814    6.2382    0.0000 O   0  0
   18.6674    5.8255    0.0000 C   0  0
   18.6674    5.0000    0.0000 O   0  0
   17.9534    6.2382    0.0000 C   0  0
   16.9379    6.9522    0.0000 C   0  0
   20.5084    8.1880    0.0000 O   0  0
   21.0914    8.7711    0.0000 C   0  0
   21.0914    9.5957    0.0000 C   0  0
   21.8055    8.3587    0.0000 O   0  0
   17.2339    5.8255    0.0000 C   0  0
   16.5142    6.2382    0.0000 C   0  0
   15.7946    5.8255    0.0000 C   0  0
   15.0750    6.2382    0.0000 C   0  0
   14.3553    5.8255    0.0000 C   0  0
   13.6357    6.2382    0.0000 C   0  0
   12.9160    5.8255    0.0000 C   0  0
   12.1964    6.2382    0.0000 C   0  0
   11.4768    5.8255    0.0000 C   0  0
   10.7571    6.2382    0.0000 C   0  0
   10.0375    5.8255    0.0000 C   0  0
    9.3178    6.2382    0.0000 C   0  0
    8.5982    5.8255    0.0000 C   0  0
    7.8786    6.2382    0.0000 C   0  0
    7.1589    5.8255    0.0000 C   0  0
    6.4393    6.2382    0.0000 C   0  0
    5.7196    5.8255    0.0000 C   0  0
    5.0000    6.2382    0.0000 C   0  0
   16.2184    7.3634    0.0000 C   0  0
   15.4988    6.9522    0.0000 C   0  0
   14.7791    7.3634    0.0000 C   0  0
   14.0595    6.9522    0.0000 C   0  0
   13.3398    7.3634    0.0000 C   0  0
   12.6202    6.9522    0.0000 C   0  0
   11.9006    7.3634    0.0000 C   0  0
   11.1809    7.3634    0.0000 C   0  0
   10.4613    6.9522    0.0000 C   0  0
    9.7416    7.3634    0.0000 C   0  0
    9.0220    7.3634    0.0000 C   0  0
    8.3024    6.9522    0.0000 C   0  0
    7.5827    7.3634    0.0000 C   0  0
    6.8631    6.9522    0.0000 C   0  0
    6.1434    7.3634    0.0000 C   0  0
    5.4238    6.9522    0.0000 C   0  0
   20.3723   10.0080    0.0000 C   0  0
   19.6527    9.5958    0.0000 C   0  0
   18.9330   10.0080    0.0000 C   0  0
   18.2134    9.5958    0.0000 C   0  0
   17.4938   10.0080    0.0000 C   0  0
   16.7741    9.5958    0.0000 C   0  0
   16.0545   10.0080    0.0000 C   0  0
   15.3348    9.5958    0.0000 C   0  0
   14.6152   10.0080    0.0000 C   0  0
   13.8956    9.5958    0.0000 C   0  0
   13.1759   10.0080    0.0000 C   0  0
   12.4563    9.5958    0.0000 C   0  0
   11.7366   10.0080    0.0000 C   0  0
   11.0170    9.5958    0.0000 C   0  0
   10.2974   10.0080    0.0000 C   0  0
    9.5777    9.5958    0.0000 C   0  0
    8.8581   10.0080    0.0000 C   0  0
    8.1384    9.5958    0.0000 C   0  0
    7.4188   10.0080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011181

> <Synonyms>
LMGL03011181

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011181

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23879

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1157    7.3683    0.0000 C   0  0
   19.4000    6.9563    0.0000 C   0  0  1  0  0  0
   18.6845    7.3683    0.0000 C   0  0
   17.9688    6.9563    0.0000 O   0  0
   17.2534    7.3683    0.0000 C   0  0
   17.2534    8.1953    0.0000 O   0  0
   18.9864    6.2407    0.0000 O   0  0
   18.2709    5.8272    0.0000 C   0  0
   18.2709    5.0000    0.0000 O   0  0
   17.5555    6.2407    0.0000 C   0  0
   16.5379    6.9563    0.0000 C   0  0
   20.1157    8.1946    0.0000 O   0  0
   20.6999    8.7789    0.0000 C   0  0
   20.6999    9.6052    0.0000 C   0  0
   21.4155    8.3656    0.0000 O   0  0
   16.8345    5.8272    0.0000 C   0  0
   16.1133    6.2407    0.0000 C   0  0
   15.3922    5.8272    0.0000 C   0  0
   14.6711    6.2407    0.0000 C   0  0
   13.9500    5.8272    0.0000 C   0  0
   13.2288    6.2407    0.0000 C   0  0
   12.5077    5.8272    0.0000 C   0  0
   11.7866    6.2407    0.0000 C   0  0
   11.0655    5.8272    0.0000 C   0  0
   10.3443    6.2407    0.0000 C   0  0
    9.6232    5.8272    0.0000 C   0  0
    8.9021    6.2407    0.0000 C   0  0
    8.1810    5.8272    0.0000 C   0  0
    7.4598    6.2407    0.0000 C   0  0
    6.7387    5.8272    0.0000 C   0  0
    6.0176    6.2407    0.0000 C   0  0
    5.2965    5.8272    0.0000 C   0  0
   15.8169    7.3683    0.0000 C   0  0
   15.0957    6.9563    0.0000 C   0  0
   14.3746    7.3683    0.0000 C   0  0
   13.6535    6.9563    0.0000 C   0  0
   12.9324    7.3683    0.0000 C   0  0
   12.2112    6.9563    0.0000 C   0  0
   11.4901    7.3683    0.0000 C   0  0
   10.7690    7.3683    0.0000 C   0  0
   10.0479    6.9563    0.0000 C   0  0
    9.3267    7.3683    0.0000 C   0  0
    8.6056    7.3683    0.0000 C   0  0
    7.8845    6.9563    0.0000 C   0  0
    7.1634    7.3683    0.0000 C   0  0
    6.4422    7.3683    0.0000 C   0  0
    5.7211    6.9563    0.0000 C   0  0
    5.0000    7.3683    0.0000 C   0  0
   19.9794   10.0183    0.0000 C   0  0
   19.2582    9.6053    0.0000 C   0  0
   18.5371   10.0183    0.0000 C   0  0
   17.8160    9.6053    0.0000 C   0  0
   17.0949   10.0183    0.0000 C   0  0
   16.3737    9.6053    0.0000 C   0  0
   15.6526   10.0183    0.0000 C   0  0
   14.9315    9.6053    0.0000 C   0  0
   14.2104   10.0183    0.0000 C   0  0
   13.4892    9.6053    0.0000 C   0  0
   12.7681   10.0183    0.0000 C   0  0
   12.0470    9.6053    0.0000 C   0  0
   11.3259   10.0183    0.0000 C   0  0
   10.6047    9.6053    0.0000 C   0  0
    9.8836   10.0183    0.0000 C   0  0
    9.1625    9.6053    0.0000 C   0  0
    8.4414   10.0183    0.0000 C   0  0
    7.7202    9.6053    0.0000 C   0  0
    6.9991   10.0183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011182

> <Synonyms>
LMGL03011182

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011182

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23880

> <Molecular_Formula>
C61H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.1647    7.3542    0.0000 C   0  0
   20.4533    6.9446    0.0000 C   0  0  1  0  0  0
   19.7421    7.3542    0.0000 C   0  0
   19.0306    6.9446    0.0000 O   0  0
   18.3195    7.3542    0.0000 C   0  0
   18.3195    8.1763    0.0000 O   0  0
   20.0422    6.2334    0.0000 O   0  0
   19.3309    5.8223    0.0000 C   0  0
   19.3309    5.0000    0.0000 O   0  0
   18.6197    6.2334    0.0000 C   0  0
   17.6082    6.9446    0.0000 C   0  0
   21.1647    8.1756    0.0000 O   0  0
   21.7454    8.7564    0.0000 C   0  0
   21.7454    9.5778    0.0000 C   0  0
   22.4568    8.3456    0.0000 O   0  0
   17.9030    5.8223    0.0000 C   0  0
   17.1862    6.2334    0.0000 C   0  0
   16.4693    5.8223    0.0000 C   0  0
   15.7525    6.2334    0.0000 C   0  0
   15.0357    5.8223    0.0000 C   0  0
   14.3188    6.2334    0.0000 C   0  0
   13.6020    5.8223    0.0000 C   0  0
   12.8852    6.2334    0.0000 C   0  0
   12.1683    5.8223    0.0000 C   0  0
   11.4515    6.2334    0.0000 C   0  0
   10.7347    5.8223    0.0000 C   0  0
   10.0178    6.2334    0.0000 C   0  0
    9.3010    5.8223    0.0000 C   0  0
    8.5842    6.2334    0.0000 C   0  0
    7.8673    5.8223    0.0000 C   0  0
    7.1505    6.2334    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7168    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8915    7.3542    0.0000 C   0  0
   16.1746    6.9446    0.0000 C   0  0
   15.4578    7.3542    0.0000 C   0  0
   14.7410    6.9446    0.0000 C   0  0
   14.0241    7.3542    0.0000 C   0  0
   13.3073    6.9446    0.0000 C   0  0
   12.5905    7.3542    0.0000 C   0  0
   11.8736    6.9446    0.0000 C   0  0
   11.1568    7.3542    0.0000 C   0  0
   10.4400    6.9446    0.0000 C   0  0
    9.7231    7.3542    0.0000 C   0  0
    9.0063    6.9446    0.0000 C   0  0
    8.2895    7.3542    0.0000 C   0  0
    7.5726    6.9446    0.0000 C   0  0
   21.0292    9.9885    0.0000 C   0  0
   20.3124    9.5779    0.0000 C   0  0
   19.5955    9.9885    0.0000 C   0  0
   18.8787    9.5779    0.0000 C   0  0
   18.1619    9.9885    0.0000 C   0  0
   17.4450    9.5779    0.0000 C   0  0
   16.7282    9.9885    0.0000 C   0  0
   16.0114    9.5779    0.0000 C   0  0
   15.2945    9.9885    0.0000 C   0  0
   14.5777    9.5779    0.0000 C   0  0
   13.8609    9.9885    0.0000 C   0  0
   13.1440    9.5779    0.0000 C   0  0
   12.4272    9.9885    0.0000 C   0  0
   11.7104    9.5779    0.0000 C   0  0
   10.9935    9.9885    0.0000 C   0  0
   10.2767    9.5779    0.0000 C   0  0
    9.5599    9.9885    0.0000 C   0  0
    8.8430    9.5779    0.0000 C   0  0
    8.1262    9.9885    0.0000 C   0  0
    7.4094    9.5779    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011183

> <Synonyms>
LMGL03011183

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011183

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
23881

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6339    7.3826    0.0000 C   0  0
   19.9139    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3826    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7544    7.3826    0.0000 C   0  0
   17.7544    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7780    5.8322    0.0000 C   0  0
   18.7780    5.0000    0.0000 O   0  0
   18.0583    6.2482    0.0000 C   0  0
   17.0346    6.9680    0.0000 C   0  0
   20.6339    8.2138    0.0000 O   0  0
   21.2216    8.8016    0.0000 C   0  0
   21.2216    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8820    5.8322    0.0000 C   0  0
   15.1565    5.8322    0.0000 C   0  0
   14.4311    6.2482    0.0000 C   0  0
   13.7056    5.8322    0.0000 C   0  0
   12.9801    5.8322    0.0000 C   0  0
   12.2547    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9019    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3092    7.3826    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8583    7.3826    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9564    7.3826    0.0000 C   0  0
   11.2309    7.3826    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3826    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3291    7.3826    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3826    0.0000 C   0  0
   20.4968   10.0485    0.0000 C   0  0
   19.7713    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3204    9.6330    0.0000 C   0  0
   17.5949   10.0485    0.0000 C   0  0
   16.8694    9.6330    0.0000 C   0  0
   16.1440   10.0485    0.0000 C   0  0
   15.4185    9.6330    0.0000 C   0  0
   14.6930   10.0485    0.0000 C   0  0
   13.9676    9.6330    0.0000 C   0  0
   13.2421   10.0485    0.0000 C   0  0
   12.5166    9.6330    0.0000 C   0  0
   11.7912   10.0485    0.0000 C   0  0
   11.0657    9.6330    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6148    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
    7.4384   10.0485    0.0000 C   0  0
    6.7129    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011184

> <Synonyms>
LMGL03011184

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011184

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23882

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5697    7.3728    0.0000 C   0  0
   19.8526    6.9599    0.0000 C   0  0  1  0  0  0
   19.1358    7.3728    0.0000 C   0  0
   18.4188    6.9599    0.0000 O   0  0
   17.7020    7.3728    0.0000 C   0  0
   17.7020    8.2013    0.0000 O   0  0
   19.4383    6.2431    0.0000 O   0  0
   18.7214    5.8288    0.0000 C   0  0
   18.7214    5.0000    0.0000 O   0  0
   18.0046    6.2431    0.0000 C   0  0
   16.9851    6.9599    0.0000 C   0  0
   20.5697    8.2006    0.0000 O   0  0
   21.1550    8.7860    0.0000 C   0  0
   21.1550    9.6139    0.0000 C   0  0
   21.8719    8.3720    0.0000 O   0  0
   17.2822    5.8288    0.0000 C   0  0
   16.5598    6.2431    0.0000 C   0  0
   15.8373    5.8288    0.0000 C   0  0
   15.1148    5.8288    0.0000 C   0  0
   14.3923    6.2431    0.0000 C   0  0
   13.6698    5.8288    0.0000 C   0  0
   12.9473    5.8288    0.0000 C   0  0
   12.2248    6.2431    0.0000 C   0  0
   11.5024    5.8288    0.0000 C   0  0
   10.7799    5.8288    0.0000 C   0  0
   10.0574    6.2431    0.0000 C   0  0
    9.3349    5.8288    0.0000 C   0  0
    8.6124    5.8288    0.0000 C   0  0
    7.8899    6.2431    0.0000 C   0  0
    7.1675    5.8288    0.0000 C   0  0
    6.4450    6.2431    0.0000 C   0  0
    5.7225    5.8288    0.0000 C   0  0
    5.0000    6.2431    0.0000 C   0  0
   16.2627    7.3728    0.0000 C   0  0
   15.5403    6.9599    0.0000 C   0  0
   14.8178    7.3728    0.0000 C   0  0
   14.0953    6.9599    0.0000 C   0  0
   13.3728    7.3728    0.0000 C   0  0
   12.6503    6.9599    0.0000 C   0  0
   11.9278    7.3728    0.0000 C   0  0
   11.2053    6.9599    0.0000 C   0  0
   10.4829    7.3728    0.0000 C   0  0
    9.7604    6.9599    0.0000 C   0  0
    9.0379    7.3728    0.0000 C   0  0
    8.3154    6.9599    0.0000 C   0  0
    7.5929    7.3728    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3728    0.0000 C   0  0
   20.4331   10.0278    0.0000 C   0  0
   19.7106    9.6140    0.0000 C   0  0
   18.9881   10.0278    0.0000 C   0  0
   18.2656    9.6140    0.0000 C   0  0
   17.5431   10.0278    0.0000 C   0  0
   16.8207    9.6140    0.0000 C   0  0
   16.0982   10.0278    0.0000 C   0  0
   15.3757    9.6140    0.0000 C   0  0
   14.6532   10.0278    0.0000 C   0  0
   13.9307    9.6140    0.0000 C   0  0
   13.2082   10.0278    0.0000 C   0  0
   12.4857    9.6140    0.0000 C   0  0
   11.7633   10.0278    0.0000 C   0  0
   11.0408    9.6140    0.0000 C   0  0
   10.3183   10.0278    0.0000 C   0  0
    9.5958    9.6140    0.0000 C   0  0
    8.8733   10.0278    0.0000 C   0  0
    8.1508    9.6140    0.0000 C   0  0
    7.4284   10.0278    0.0000 C   0  0
    6.7059    9.6140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011185

> <Synonyms>
LMGL03011185

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011185

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23883

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5694    7.3727    0.0000 C   0  0
   19.8524    6.9599    0.0000 C   0  0  1  0  0  0
   19.1356    7.3727    0.0000 C   0  0
   18.4186    6.9599    0.0000 O   0  0
   17.7018    7.3727    0.0000 C   0  0
   17.7018    8.2013    0.0000 O   0  0
   19.4381    6.2431    0.0000 O   0  0
   18.7212    5.8287    0.0000 C   0  0
   18.7212    5.0000    0.0000 O   0  0
   18.0045    6.2431    0.0000 C   0  0
   16.9850    6.9599    0.0000 C   0  0
   20.5694    8.2006    0.0000 O   0  0
   21.1547    8.7860    0.0000 C   0  0
   21.1547    9.6138    0.0000 C   0  0
   21.8717    8.3720    0.0000 O   0  0
   17.2821    5.8287    0.0000 C   0  0
   16.5596    6.2431    0.0000 C   0  0
   15.8371    5.8287    0.0000 C   0  0
   15.1147    6.2431    0.0000 C   0  0
   14.3922    5.8287    0.0000 C   0  0
   13.6697    6.2431    0.0000 C   0  0
   12.9472    6.2431    0.0000 C   0  0
   12.2248    5.8287    0.0000 C   0  0
   11.5023    6.2431    0.0000 C   0  0
   10.7798    6.2431    0.0000 C   0  0
   10.0573    5.8287    0.0000 C   0  0
    9.3349    6.2431    0.0000 C   0  0
    8.6124    6.2431    0.0000 C   0  0
    7.8899    5.8287    0.0000 C   0  0
    7.1674    6.2431    0.0000 C   0  0
    6.4450    5.8287    0.0000 C   0  0
    5.7225    6.2431    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2626    7.3727    0.0000 C   0  0
   15.5401    6.9599    0.0000 C   0  0
   14.8176    7.3727    0.0000 C   0  0
   14.0952    6.9599    0.0000 C   0  0
   13.3727    7.3727    0.0000 C   0  0
   12.6502    6.9599    0.0000 C   0  0
   11.9277    7.3727    0.0000 C   0  0
   11.2053    7.3727    0.0000 C   0  0
   10.4828    6.9599    0.0000 C   0  0
    9.7603    7.3727    0.0000 C   0  0
    9.0378    6.9599    0.0000 C   0  0
    8.3154    7.3727    0.0000 C   0  0
    7.5929    6.9599    0.0000 C   0  0
    6.8704    7.3727    0.0000 C   0  0
    6.1479    6.9599    0.0000 C   0  0
   20.4329   10.0277    0.0000 C   0  0
   19.7104    9.6139    0.0000 C   0  0
   18.9879   10.0277    0.0000 C   0  0
   18.2654    9.6139    0.0000 C   0  0
   17.5430   10.0277    0.0000 C   0  0
   16.8205    9.6139    0.0000 C   0  0
   16.0980   10.0277    0.0000 C   0  0
   15.3755    9.6139    0.0000 C   0  0
   14.6531   10.0277    0.0000 C   0  0
   13.9306    9.6139    0.0000 C   0  0
   13.2081   10.0277    0.0000 C   0  0
   12.4856    9.6139    0.0000 C   0  0
   11.7632   10.0277    0.0000 C   0  0
   11.0407    9.6139    0.0000 C   0  0
   10.3182   10.0277    0.0000 C   0  0
    9.5957    9.6139    0.0000 C   0  0
    8.8733   10.0277    0.0000 C   0  0
    8.1508    9.6139    0.0000 C   0  0
    7.4283   10.0277    0.0000 C   0  0
    6.7058    9.6139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011186

> <Synonyms>
LMGL03011186

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011186

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23884

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5692    7.3727    0.0000 C   0  0
   19.8522    6.9599    0.0000 C   0  0  1  0  0  0
   19.1354    7.3727    0.0000 C   0  0
   18.4184    6.9599    0.0000 O   0  0
   17.7016    7.3727    0.0000 C   0  0
   17.7016    8.2012    0.0000 O   0  0
   19.4379    6.2430    0.0000 O   0  0
   18.7210    5.8287    0.0000 C   0  0
   18.7210    5.0000    0.0000 O   0  0
   18.0043    6.2430    0.0000 C   0  0
   16.9848    6.9599    0.0000 C   0  0
   20.5692    8.2005    0.0000 O   0  0
   21.1545    8.7859    0.0000 C   0  0
   21.1545    9.6137    0.0000 C   0  0
   21.8715    8.3719    0.0000 O   0  0
   17.2819    5.8287    0.0000 C   0  0
   16.5595    6.2430    0.0000 C   0  0
   15.8370    5.8287    0.0000 C   0  0
   15.1145    6.2430    0.0000 C   0  0
   14.3921    5.8287    0.0000 C   0  0
   13.6696    6.2430    0.0000 C   0  0
   12.9471    5.8287    0.0000 C   0  0
   12.2247    6.2430    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7797    5.8287    0.0000 C   0  0
   10.0573    6.2430    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6123    5.8287    0.0000 C   0  0
    7.8899    6.2430    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4449    6.2430    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2430    0.0000 C   0  0
   16.2624    7.3727    0.0000 C   0  0
   15.5400    6.9599    0.0000 C   0  0
   14.8175    7.3727    0.0000 C   0  0
   14.0950    6.9599    0.0000 C   0  0
   13.3726    7.3727    0.0000 C   0  0
   12.6501    6.9599    0.0000 C   0  0
   11.9276    7.3727    0.0000 C   0  0
   11.2052    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7602    7.3727    0.0000 C   0  0
    9.0378    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5928    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
   20.4327   10.0277    0.0000 C   0  0
   19.7102    9.6138    0.0000 C   0  0
   18.9877   10.0277    0.0000 C   0  0
   18.2653    9.6138    0.0000 C   0  0
   17.5428   10.0277    0.0000 C   0  0
   16.8203    9.6138    0.0000 C   0  0
   16.0979   10.0277    0.0000 C   0  0
   15.3754    9.6138    0.0000 C   0  0
   14.6529   10.0277    0.0000 C   0  0
   13.9305    9.6138    0.0000 C   0  0
   13.2080   10.0277    0.0000 C   0  0
   12.4855    9.6138    0.0000 C   0  0
   11.7631   10.0277    0.0000 C   0  0
   11.0406    9.6138    0.0000 C   0  0
   10.3181   10.0277    0.0000 C   0  0
    9.5957    9.6138    0.0000 C   0  0
    8.8732   10.0277    0.0000 C   0  0
    8.1508    9.6138    0.0000 C   0  0
    7.4283   10.0277    0.0000 C   0  0
    6.7058    9.6138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011187

> <Synonyms>
LMGL03011187

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011187

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23885

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.4777    7.3587    0.0000 C   0  0
   19.7649    6.9484    0.0000 C   0  0  1  0  0  0
   19.0523    7.3587    0.0000 C   0  0
   18.3395    6.9484    0.0000 O   0  0
   17.6270    7.3587    0.0000 C   0  0
   17.6270    8.1824    0.0000 O   0  0
   19.3530    6.2357    0.0000 O   0  0
   18.6403    5.8239    0.0000 C   0  0
   18.6403    5.0000    0.0000 O   0  0
   17.9278    6.2357    0.0000 C   0  0
   16.9143    6.9484    0.0000 C   0  0
   20.4777    8.1817    0.0000 O   0  0
   21.0595    8.7637    0.0000 C   0  0
   21.0595    9.5866    0.0000 C   0  0
   21.7723    8.3521    0.0000 O   0  0
   17.2097    5.8239    0.0000 C   0  0
   16.4915    6.2357    0.0000 C   0  0
   15.7733    5.8239    0.0000 C   0  0
   15.0550    6.2357    0.0000 C   0  0
   14.3368    5.8239    0.0000 C   0  0
   13.6186    6.2357    0.0000 C   0  0
   12.9004    5.8239    0.0000 C   0  0
   12.1822    6.2357    0.0000 C   0  0
   11.4640    5.8239    0.0000 C   0  0
   10.7457    5.8239    0.0000 C   0  0
   10.0275    6.2357    0.0000 C   0  0
    9.3093    5.8239    0.0000 C   0  0
    8.5911    6.2357    0.0000 C   0  0
    7.8729    5.8239    0.0000 C   0  0
    7.1547    6.2357    0.0000 C   0  0
    6.4364    5.8239    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.1962    7.3587    0.0000 C   0  0
   15.4780    6.9484    0.0000 C   0  0
   14.7598    7.3587    0.0000 C   0  0
   14.0416    6.9484    0.0000 C   0  0
   13.3233    7.3587    0.0000 C   0  0
   12.6051    6.9484    0.0000 C   0  0
   11.8869    7.3587    0.0000 C   0  0
   11.1687    6.9484    0.0000 C   0  0
   10.4505    7.3587    0.0000 C   0  0
    9.7323    6.9484    0.0000 C   0  0
    9.0140    7.3587    0.0000 C   0  0
    8.2958    6.9484    0.0000 C   0  0
    7.5776    7.3587    0.0000 C   0  0
    6.8594    6.9484    0.0000 C   0  0
    6.1412    7.3587    0.0000 C   0  0
    5.4230    6.9484    0.0000 C   0  0
   20.3419    9.9981    0.0000 C   0  0
   19.6237    9.5867    0.0000 C   0  0
   18.9055    9.9981    0.0000 C   0  0
   18.1873    9.5867    0.0000 C   0  0
   17.4691    9.9981    0.0000 C   0  0
   16.7508    9.5867    0.0000 C   0  0
   16.0326    9.9981    0.0000 C   0  0
   15.3144    9.5867    0.0000 C   0  0
   14.5962    9.9981    0.0000 C   0  0
   13.8780    9.5867    0.0000 C   0  0
   13.1597    9.9981    0.0000 C   0  0
   12.4415    9.5867    0.0000 C   0  0
   11.7233    9.9981    0.0000 C   0  0
   11.0051    9.5867    0.0000 C   0  0
   10.2869    9.9981    0.0000 C   0  0
    9.5687    9.5867    0.0000 C   0  0
    8.8504    9.9981    0.0000 C   0  0
    8.1322    9.5867    0.0000 C   0  0
    7.4140    9.9981    0.0000 C   0  0
    6.6958    9.5867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011188

> <Synonyms>
LMGL03011188

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011188

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23886

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.4775    7.3587    0.0000 C   0  0
   19.7647    6.9483    0.0000 C   0  0  1  0  0  0
   19.0521    7.3587    0.0000 C   0  0
   18.3393    6.9483    0.0000 O   0  0
   17.6268    7.3587    0.0000 C   0  0
   17.6268    8.1824    0.0000 O   0  0
   19.3528    6.2357    0.0000 O   0  0
   18.6402    5.8238    0.0000 C   0  0
   18.6402    5.0000    0.0000 O   0  0
   17.9276    6.2357    0.0000 C   0  0
   16.9142    6.9483    0.0000 C   0  0
   20.4775    8.1817    0.0000 O   0  0
   21.0593    8.7636    0.0000 C   0  0
   21.0593    9.5866    0.0000 C   0  0
   21.7721    8.3520    0.0000 O   0  0
   17.2095    5.8238    0.0000 C   0  0
   16.4913    6.2357    0.0000 C   0  0
   15.7731    5.8238    0.0000 C   0  0
   15.0549    6.2357    0.0000 C   0  0
   14.3367    5.8238    0.0000 C   0  0
   13.6185    6.2357    0.0000 C   0  0
   12.9003    5.8238    0.0000 C   0  0
   12.1821    6.2357    0.0000 C   0  0
   11.4639    5.8238    0.0000 C   0  0
   10.7457    6.2357    0.0000 C   0  0
   10.0275    5.8238    0.0000 C   0  0
    9.3092    6.2357    0.0000 C   0  0
    8.5910    5.8238    0.0000 C   0  0
    7.8728    6.2357    0.0000 C   0  0
    7.1546    5.8238    0.0000 C   0  0
    6.4364    6.2357    0.0000 C   0  0
    5.7182    5.8238    0.0000 C   0  0
    5.0000    6.2357    0.0000 C   0  0
   16.1961    7.3587    0.0000 C   0  0
   15.4779    6.9483    0.0000 C   0  0
   14.7597    7.3587    0.0000 C   0  0
   14.0414    6.9483    0.0000 C   0  0
   13.3232    7.3587    0.0000 C   0  0
   12.6050    6.9483    0.0000 C   0  0
   11.8868    7.3587    0.0000 C   0  0
   11.1686    7.3587    0.0000 C   0  0
   10.4504    6.9483    0.0000 C   0  0
    9.7322    7.3587    0.0000 C   0  0
    9.0140    6.9483    0.0000 C   0  0
    8.2958    7.3587    0.0000 C   0  0
    7.5776    6.9483    0.0000 C   0  0
    6.8594    7.3587    0.0000 C   0  0
    6.1412    6.9483    0.0000 C   0  0
    5.4229    7.3587    0.0000 C   0  0
   20.3417    9.9980    0.0000 C   0  0
   19.6235    9.5867    0.0000 C   0  0
   18.9053    9.9980    0.0000 C   0  0
   18.1871    9.5867    0.0000 C   0  0
   17.4689    9.9980    0.0000 C   0  0
   16.7507    9.5867    0.0000 C   0  0
   16.0325    9.9980    0.0000 C   0  0
   15.3143    9.5867    0.0000 C   0  0
   14.5961    9.9980    0.0000 C   0  0
   13.8779    9.5867    0.0000 C   0  0
   13.1596    9.9980    0.0000 C   0  0
   12.4414    9.5867    0.0000 C   0  0
   11.7232    9.9980    0.0000 C   0  0
   11.0050    9.5867    0.0000 C   0  0
   10.2868    9.9980    0.0000 C   0  0
    9.5686    9.5867    0.0000 C   0  0
    8.8504    9.9980    0.0000 C   0  0
    8.1322    9.5867    0.0000 C   0  0
    7.4140    9.9980    0.0000 C   0  0
    6.6958    9.5867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011189

> <Synonyms>
LMGL03011189

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011189

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23887

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.0846    7.3634    0.0000 C   0  0
   19.3704    6.9522    0.0000 C   0  0  1  0  0  0
   18.6564    7.3634    0.0000 C   0  0
   17.9422    6.9522    0.0000 O   0  0
   17.2282    7.3634    0.0000 C   0  0
   17.2282    8.1887    0.0000 O   0  0
   18.9577    6.2382    0.0000 O   0  0
   18.2436    5.8255    0.0000 C   0  0
   18.2436    5.0000    0.0000 O   0  0
   17.5297    6.2382    0.0000 C   0  0
   16.5142    6.9522    0.0000 C   0  0
   20.0846    8.1880    0.0000 O   0  0
   20.6676    8.7711    0.0000 C   0  0
   20.6676    9.5957    0.0000 C   0  0
   21.3818    8.3587    0.0000 O   0  0
   16.8102    5.8255    0.0000 C   0  0
   16.0905    6.2382    0.0000 C   0  0
   15.3709    5.8255    0.0000 C   0  0
   14.6512    6.2382    0.0000 C   0  0
   13.9316    5.8255    0.0000 C   0  0
   13.2119    6.2382    0.0000 C   0  0
   12.4923    5.8255    0.0000 C   0  0
   11.7726    6.2382    0.0000 C   0  0
   11.0530    5.8255    0.0000 C   0  0
   10.3334    6.2382    0.0000 C   0  0
    9.6137    5.8255    0.0000 C   0  0
    8.8941    6.2382    0.0000 C   0  0
    8.1744    5.8255    0.0000 C   0  0
    7.4548    6.2382    0.0000 C   0  0
    6.7351    5.8255    0.0000 C   0  0
    6.0155    6.2382    0.0000 C   0  0
    5.2959    5.8255    0.0000 C   0  0
   15.7947    7.3634    0.0000 C   0  0
   15.0750    6.9522    0.0000 C   0  0
   14.3554    7.3634    0.0000 C   0  0
   13.6357    6.9522    0.0000 C   0  0
   12.9161    7.3634    0.0000 C   0  0
   12.1964    6.9522    0.0000 C   0  0
   11.4768    7.3634    0.0000 C   0  0
   10.7571    7.3634    0.0000 C   0  0
   10.0375    6.9522    0.0000 C   0  0
    9.3179    7.3634    0.0000 C   0  0
    8.5982    7.3634    0.0000 C   0  0
    7.8786    6.9522    0.0000 C   0  0
    7.1589    7.3634    0.0000 C   0  0
    6.4393    6.9522    0.0000 C   0  0
    5.7196    7.3634    0.0000 C   0  0
    5.0000    6.9522    0.0000 C   0  0
   19.9486   10.0080    0.0000 C   0  0
   19.2290    9.5958    0.0000 C   0  0
   18.5093   10.0080    0.0000 C   0  0
   17.7897    9.5958    0.0000 C   0  0
   17.0700   10.0080    0.0000 C   0  0
   16.3504    9.5958    0.0000 C   0  0
   15.6307   10.0080    0.0000 C   0  0
   14.9111    9.5958    0.0000 C   0  0
   14.1914   10.0080    0.0000 C   0  0
   13.4718    9.5958    0.0000 C   0  0
   12.7522   10.0080    0.0000 C   0  0
   12.0325    9.5958    0.0000 C   0  0
   11.3129   10.0080    0.0000 C   0  0
   10.5932    9.5958    0.0000 C   0  0
    9.8736   10.0080    0.0000 C   0  0
    9.1539    9.5958    0.0000 C   0  0
    8.4343   10.0080    0.0000 C   0  0
    7.7147    9.5958    0.0000 C   0  0
    6.9950   10.0080    0.0000 C   0  0
    6.2754    9.5958    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011190

> <Synonyms>
LMGL03011190

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011190

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23888

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2067    7.3826    0.0000 C   0  0
   19.4866    6.9680    0.0000 C   0  0  1  0  0  0
   18.7669    7.3826    0.0000 C   0  0
   18.0469    6.9680    0.0000 O   0  0
   17.3272    7.3826    0.0000 C   0  0
   17.3272    8.2145    0.0000 O   0  0
   19.0706    6.2482    0.0000 O   0  0
   18.3508    5.8322    0.0000 C   0  0
   18.3508    5.0000    0.0000 O   0  0
   17.6311    6.2482    0.0000 C   0  0
   16.6073    6.9680    0.0000 C   0  0
   20.2067    8.2138    0.0000 O   0  0
   20.7944    8.8016    0.0000 C   0  0
   20.7944    9.6329    0.0000 C   0  0
   21.5143    8.3859    0.0000 O   0  0
   16.9057    5.8322    0.0000 C   0  0
   16.1802    6.2482    0.0000 C   0  0
   15.4548    5.8322    0.0000 C   0  0
   14.7293    6.2482    0.0000 C   0  0
   14.0038    5.8322    0.0000 C   0  0
   13.2784    6.2482    0.0000 C   0  0
   12.5529    5.8322    0.0000 C   0  0
   11.8274    5.8322    0.0000 C   0  0
   11.1020    6.2482    0.0000 C   0  0
   10.3765    5.8322    0.0000 C   0  0
    9.6510    5.8322    0.0000 C   0  0
    8.9256    6.2482    0.0000 C   0  0
    8.2001    5.8322    0.0000 C   0  0
    7.4746    5.8322    0.0000 C   0  0
    6.7492    6.2482    0.0000 C   0  0
    6.0237    5.8322    0.0000 C   0  0
   15.8820    7.3826    0.0000 C   0  0
   15.1565    6.9680    0.0000 C   0  0
   14.4311    7.3826    0.0000 C   0  0
   13.7056    6.9680    0.0000 C   0  0
   12.9801    7.3826    0.0000 C   0  0
   12.2547    6.9680    0.0000 C   0  0
   11.5292    7.3826    0.0000 C   0  0
   10.8037    7.3826    0.0000 C   0  0
   10.0783    6.9680    0.0000 C   0  0
    9.3528    7.3826    0.0000 C   0  0
    8.6273    7.3826    0.0000 C   0  0
    7.9019    6.9680    0.0000 C   0  0
    7.1764    7.3826    0.0000 C   0  0
    6.4509    7.3826    0.0000 C   0  0
    5.7255    6.9680    0.0000 C   0  0
    5.0000    7.3826    0.0000 C   0  0
   20.0695   10.0485    0.0000 C   0  0
   19.3441    9.6330    0.0000 C   0  0
   18.6186   10.0485    0.0000 C   0  0
   17.8931    9.6330    0.0000 C   0  0
   17.1677   10.0485    0.0000 C   0  0
   16.4422    9.6330    0.0000 C   0  0
   15.7167   10.0485    0.0000 C   0  0
   14.9913    9.6330    0.0000 C   0  0
   14.2658   10.0485    0.0000 C   0  0
   13.5403    9.6330    0.0000 C   0  0
   12.8149   10.0485    0.0000 C   0  0
   12.0894    9.6330    0.0000 C   0  0
   11.3639   10.0485    0.0000 C   0  0
   10.6385    9.6330    0.0000 C   0  0
    9.9130   10.0485    0.0000 C   0  0
    9.1875    9.6330    0.0000 C   0  0
    8.4621   10.0485    0.0000 C   0  0
    7.7366    9.6330    0.0000 C   0  0
    7.0112   10.0485    0.0000 C   0  0
    6.2857    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011191

> <Synonyms>
LMGL03011191

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011191

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23889

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6340    7.3826    0.0000 C   0  0
   19.9140    6.9680    0.0000 C   0  0  1  0  0  0
   19.1943    7.3826    0.0000 C   0  0
   18.4742    6.9680    0.0000 O   0  0
   17.7545    7.3826    0.0000 C   0  0
   17.7545    8.2145    0.0000 O   0  0
   19.4980    6.2482    0.0000 O   0  0
   18.7781    5.8322    0.0000 C   0  0
   18.7781    5.0000    0.0000 O   0  0
   18.0584    6.2482    0.0000 C   0  0
   17.0347    6.9680    0.0000 C   0  0
   20.6340    8.2138    0.0000 O   0  0
   21.2218    8.8017    0.0000 C   0  0
   21.2218    9.6329    0.0000 C   0  0
   21.9417    8.3859    0.0000 O   0  0
   17.3330    5.8322    0.0000 C   0  0
   16.6076    6.2482    0.0000 C   0  0
   15.8821    5.8322    0.0000 C   0  0
   15.1566    5.8322    0.0000 C   0  0
   14.4311    6.2482    0.0000 C   0  0
   13.7057    5.8322    0.0000 C   0  0
   12.9802    5.8322    0.0000 C   0  0
   12.2547    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8038    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6274    5.8322    0.0000 C   0  0
    7.9019    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3093    7.3826    0.0000 C   0  0
   15.5838    6.9680    0.0000 C   0  0
   14.8584    7.3826    0.0000 C   0  0
   14.1329    6.9680    0.0000 C   0  0
   13.4074    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9565    7.3826    0.0000 C   0  0
   11.2310    6.9680    0.0000 C   0  0
   10.5055    7.3826    0.0000 C   0  0
    9.7801    6.9680    0.0000 C   0  0
    9.0546    7.3826    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3826    0.0000 C   0  0
    6.8782    6.9680    0.0000 C   0  0
   20.4969   10.0486    0.0000 C   0  0
   19.7714    9.6330    0.0000 C   0  0
   19.0459   10.0486    0.0000 C   0  0
   18.3205    9.6330    0.0000 C   0  0
   17.5950   10.0486    0.0000 C   0  0
   16.8695    9.6330    0.0000 C   0  0
   16.1441   10.0486    0.0000 C   0  0
   15.4186    9.6330    0.0000 C   0  0
   14.6931   10.0486    0.0000 C   0  0
   13.9676    9.6330    0.0000 C   0  0
   13.2422   10.0486    0.0000 C   0  0
   12.5167   10.0486    0.0000 C   0  0
   11.7912    9.6330    0.0000 C   0  0
   11.0658   10.0486    0.0000 C   0  0
   10.3403    9.6330    0.0000 C   0  0
    9.6148   10.0486    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1639   10.0486    0.0000 C   0  0
    7.4384    9.6330    0.0000 C   0  0
    6.7129   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011192

> <Synonyms>
LMGL03011192

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011192

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23890

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6338    7.3825    0.0000 C   0  0
   19.9138    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3825    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6338    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1565    5.8322    0.0000 C   0  0
   14.4310    6.2482    0.0000 C   0  0
   13.7055    5.8322    0.0000 C   0  0
   12.9801    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3092    7.3825    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9564    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3825    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3291    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
   20.4967   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3203    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8694    9.6330    0.0000 C   0  0
   16.1439   10.0485    0.0000 C   0  0
   15.4184    9.6330    0.0000 C   0  0
   14.6930   10.0485    0.0000 C   0  0
   13.9675    9.6330    0.0000 C   0  0
   13.2421   10.0485    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911    9.6330    0.0000 C   0  0
   11.0657   10.0485    0.0000 C   0  0
   10.3402    9.6330    0.0000 C   0  0
    9.6147   10.0485    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
    7.4384    9.6330    0.0000 C   0  0
    6.7129   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011193

> <Synonyms>
LMGL03011193

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011193

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23891

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5696    7.3728    0.0000 C   0  0
   19.8525    6.9599    0.0000 C   0  0  1  0  0  0
   19.1358    7.3728    0.0000 C   0  0
   18.4187    6.9599    0.0000 O   0  0
   17.7019    7.3728    0.0000 C   0  0
   17.7019    8.2013    0.0000 O   0  0
   19.4382    6.2431    0.0000 O   0  0
   18.7213    5.8287    0.0000 C   0  0
   18.7213    5.0000    0.0000 O   0  0
   18.0046    6.2431    0.0000 C   0  0
   16.9851    6.9599    0.0000 C   0  0
   20.5696    8.2006    0.0000 O   0  0
   21.1549    8.7860    0.0000 C   0  0
   21.1549    9.6138    0.0000 C   0  0
   21.8719    8.3720    0.0000 O   0  0
   17.2822    5.8287    0.0000 C   0  0
   16.5597    6.2431    0.0000 C   0  0
   15.8372    5.8287    0.0000 C   0  0
   15.1147    6.2431    0.0000 C   0  0
   14.3923    5.8287    0.0000 C   0  0
   13.6698    6.2431    0.0000 C   0  0
   12.9473    6.2431    0.0000 C   0  0
   12.2248    5.8287    0.0000 C   0  0
   11.5023    6.2431    0.0000 C   0  0
   10.7799    6.2431    0.0000 C   0  0
   10.0574    5.8287    0.0000 C   0  0
    9.3349    6.2431    0.0000 C   0  0
    8.6124    6.2431    0.0000 C   0  0
    7.8899    5.8287    0.0000 C   0  0
    7.1674    6.2431    0.0000 C   0  0
    6.4450    5.8287    0.0000 C   0  0
    5.7225    6.2431    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2627    7.3728    0.0000 C   0  0
   15.5402    6.9599    0.0000 C   0  0
   14.8177    7.3728    0.0000 C   0  0
   14.0952    6.9599    0.0000 C   0  0
   13.3728    7.3728    0.0000 C   0  0
   12.6503    6.9599    0.0000 C   0  0
   11.9278    7.3728    0.0000 C   0  0
   11.2053    6.9599    0.0000 C   0  0
   10.4828    7.3728    0.0000 C   0  0
    9.7604    6.9599    0.0000 C   0  0
    9.0379    7.3728    0.0000 C   0  0
    8.3154    6.9599    0.0000 C   0  0
    7.5929    7.3728    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3728    0.0000 C   0  0
   20.4330   10.0278    0.0000 C   0  0
   19.7105    9.6139    0.0000 C   0  0
   18.9880   10.0278    0.0000 C   0  0
   18.2656    9.6139    0.0000 C   0  0
   17.5431   10.0278    0.0000 C   0  0
   16.8206    9.6139    0.0000 C   0  0
   16.0981   10.0278    0.0000 C   0  0
   15.3756    9.6139    0.0000 C   0  0
   14.6532   10.0278    0.0000 C   0  0
   13.9307    9.6139    0.0000 C   0  0
   13.2082   10.0278    0.0000 C   0  0
   12.4857   10.0278    0.0000 C   0  0
   11.7632    9.6139    0.0000 C   0  0
   11.0407   10.0278    0.0000 C   0  0
   10.3183    9.6139    0.0000 C   0  0
    9.5958   10.0278    0.0000 C   0  0
    8.8733    9.6139    0.0000 C   0  0
    8.1508   10.0278    0.0000 C   0  0
    7.4283    9.6139    0.0000 C   0  0
    6.7059   10.0278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011194

> <Synonyms>
LMGL03011194

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011194

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23892

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5694    7.3727    0.0000 C   0  0
   19.8523    6.9599    0.0000 C   0  0  1  0  0  0
   19.1356    7.3727    0.0000 C   0  0
   18.4185    6.9599    0.0000 O   0  0
   17.7018    7.3727    0.0000 C   0  0
   17.7018    8.2013    0.0000 O   0  0
   19.4380    6.2431    0.0000 O   0  0
   18.7211    5.8287    0.0000 C   0  0
   18.7211    5.0000    0.0000 O   0  0
   18.0044    6.2431    0.0000 C   0  0
   16.9849    6.9599    0.0000 C   0  0
   20.5694    8.2006    0.0000 O   0  0
   21.1547    8.7860    0.0000 C   0  0
   21.1547    9.6138    0.0000 C   0  0
   21.8716    8.3719    0.0000 O   0  0
   17.2820    5.8287    0.0000 C   0  0
   16.5596    6.2431    0.0000 C   0  0
   15.8371    5.8287    0.0000 C   0  0
   15.1146    6.2431    0.0000 C   0  0
   14.3921    5.8287    0.0000 C   0  0
   13.6697    6.2431    0.0000 C   0  0
   12.9472    5.8287    0.0000 C   0  0
   12.2247    6.2431    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7798    5.8287    0.0000 C   0  0
   10.0573    6.2431    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6124    5.8287    0.0000 C   0  0
    7.8899    6.2431    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4449    6.2431    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2431    0.0000 C   0  0
   16.2625    7.3727    0.0000 C   0  0
   15.5401    6.9599    0.0000 C   0  0
   14.8176    7.3727    0.0000 C   0  0
   14.0951    6.9599    0.0000 C   0  0
   13.3726    7.3727    0.0000 C   0  0
   12.6502    6.9599    0.0000 C   0  0
   11.9277    7.3727    0.0000 C   0  0
   11.2052    7.3727    0.0000 C   0  0
   10.4828    6.9599    0.0000 C   0  0
    9.7603    7.3727    0.0000 C   0  0
    9.0378    6.9599    0.0000 C   0  0
    8.3153    7.3727    0.0000 C   0  0
    7.5929    6.9599    0.0000 C   0  0
    6.8704    7.3727    0.0000 C   0  0
    6.1479    6.9599    0.0000 C   0  0
   20.4328   10.0277    0.0000 C   0  0
   19.7103    9.6139    0.0000 C   0  0
   18.9879   10.0277    0.0000 C   0  0
   18.2654    9.6139    0.0000 C   0  0
   17.5429   10.0277    0.0000 C   0  0
   16.8204    9.6139    0.0000 C   0  0
   16.0980   10.0277    0.0000 C   0  0
   15.3755    9.6139    0.0000 C   0  0
   14.6530   10.0277    0.0000 C   0  0
   13.9306    9.6139    0.0000 C   0  0
   13.2081   10.0277    0.0000 C   0  0
   12.4856   10.0277    0.0000 C   0  0
   11.7631    9.6139    0.0000 C   0  0
   11.0407   10.0277    0.0000 C   0  0
   10.3182    9.6139    0.0000 C   0  0
    9.5957   10.0277    0.0000 C   0  0
    8.8733    9.6139    0.0000 C   0  0
    8.1508   10.0277    0.0000 C   0  0
    7.4283    9.6139    0.0000 C   0  0
    6.7058   10.0277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011195

> <Synonyms>
LMGL03011195

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011195

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23893

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5692    7.3727    0.0000 C   0  0
   19.8521    6.9599    0.0000 C   0  0  1  0  0  0
   19.1354    7.3727    0.0000 C   0  0
   18.4183    6.9599    0.0000 O   0  0
   17.7016    7.3727    0.0000 C   0  0
   17.7016    8.2012    0.0000 O   0  0
   19.4378    6.2430    0.0000 O   0  0
   18.7210    5.8287    0.0000 C   0  0
   18.7210    5.0000    0.0000 O   0  0
   18.0042    6.2430    0.0000 C   0  0
   16.9847    6.9599    0.0000 C   0  0
   20.5692    8.2005    0.0000 O   0  0
   21.1545    8.7859    0.0000 C   0  0
   21.1545    9.6137    0.0000 C   0  0
   21.8714    8.3719    0.0000 O   0  0
   17.2819    5.8287    0.0000 C   0  0
   16.5594    6.2430    0.0000 C   0  0
   15.8369    5.8287    0.0000 C   0  0
   15.1145    6.2430    0.0000 C   0  0
   14.3920    5.8287    0.0000 C   0  0
   13.6695    6.2430    0.0000 C   0  0
   12.9471    5.8287    0.0000 C   0  0
   12.2246    6.2430    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7797    5.8287    0.0000 C   0  0
   10.0572    6.2430    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6123    6.2430    0.0000 C   0  0
    7.8898    5.8287    0.0000 C   0  0
    7.1674    6.2430    0.0000 C   0  0
    6.4449    5.8287    0.0000 C   0  0
    5.7225    6.2430    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2624    7.3727    0.0000 C   0  0
   15.5399    6.9599    0.0000 C   0  0
   14.8175    7.3727    0.0000 C   0  0
   14.0950    6.9599    0.0000 C   0  0
   13.3725    7.3727    0.0000 C   0  0
   12.6501    6.9599    0.0000 C   0  0
   11.9276    7.3727    0.0000 C   0  0
   11.2051    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7602    7.3727    0.0000 C   0  0
    9.0378    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5928    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
   20.4326   10.0276    0.0000 C   0  0
   19.7101    9.6138    0.0000 C   0  0
   18.9877   10.0276    0.0000 C   0  0
   18.2652    9.6138    0.0000 C   0  0
   17.5428   10.0276    0.0000 C   0  0
   16.8203    9.6138    0.0000 C   0  0
   16.0978   10.0276    0.0000 C   0  0
   15.3754    9.6138    0.0000 C   0  0
   14.6529   10.0276    0.0000 C   0  0
   13.9304    9.6138    0.0000 C   0  0
   13.2080   10.0276    0.0000 C   0  0
   12.4855   10.0276    0.0000 C   0  0
   11.7631    9.6138    0.0000 C   0  0
   11.0406   10.0276    0.0000 C   0  0
   10.3181    9.6138    0.0000 C   0  0
    9.5957   10.0276    0.0000 C   0  0
    8.8732    9.6138    0.0000 C   0  0
    8.1507   10.0276    0.0000 C   0  0
    7.4283    9.6138    0.0000 C   0  0
    6.7058   10.0276    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011196

> <Synonyms>
LMGL03011196

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011196

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23894

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.4776    7.3587    0.0000 C   0  0
   19.7648    6.9484    0.0000 C   0  0  1  0  0  0
   19.0523    7.3587    0.0000 C   0  0
   18.3394    6.9484    0.0000 O   0  0
   17.6269    7.3587    0.0000 C   0  0
   17.6269    8.1824    0.0000 O   0  0
   19.3529    6.2357    0.0000 O   0  0
   18.6403    5.8239    0.0000 C   0  0
   18.6403    5.0000    0.0000 O   0  0
   17.9278    6.2357    0.0000 C   0  0
   16.9143    6.9484    0.0000 C   0  0
   20.4776    8.1817    0.0000 O   0  0
   21.0595    8.7636    0.0000 C   0  0
   21.0595    9.5866    0.0000 C   0  0
   21.7722    8.3521    0.0000 O   0  0
   17.2096    5.8239    0.0000 C   0  0
   16.4914    6.2357    0.0000 C   0  0
   15.7732    5.8239    0.0000 C   0  0
   15.0550    6.2357    0.0000 C   0  0
   14.3368    5.8239    0.0000 C   0  0
   13.6186    6.2357    0.0000 C   0  0
   12.9004    5.8239    0.0000 C   0  0
   12.1821    6.2357    0.0000 C   0  0
   11.4639    5.8239    0.0000 C   0  0
   10.7457    6.2357    0.0000 C   0  0
   10.0275    5.8239    0.0000 C   0  0
    9.3093    6.2357    0.0000 C   0  0
    8.5911    5.8239    0.0000 C   0  0
    7.8729    6.2357    0.0000 C   0  0
    7.1546    5.8239    0.0000 C   0  0
    6.4364    6.2357    0.0000 C   0  0
    5.7182    5.8239    0.0000 C   0  0
    5.0000    6.2357    0.0000 C   0  0
   16.1962    7.3587    0.0000 C   0  0
   15.4780    6.9484    0.0000 C   0  0
   14.7597    7.3587    0.0000 C   0  0
   14.0415    6.9484    0.0000 C   0  0
   13.3233    7.3587    0.0000 C   0  0
   12.6051    6.9484    0.0000 C   0  0
   11.8869    7.3587    0.0000 C   0  0
   11.1687    6.9484    0.0000 C   0  0
   10.4504    7.3587    0.0000 C   0  0
    9.7322    6.9484    0.0000 C   0  0
    9.0140    7.3587    0.0000 C   0  0
    8.2958    6.9484    0.0000 C   0  0
    7.5776    7.3587    0.0000 C   0  0
    6.8594    6.9484    0.0000 C   0  0
    6.1412    7.3587    0.0000 C   0  0
    5.4229    6.9484    0.0000 C   0  0
   20.3419    9.9981    0.0000 C   0  0
   19.6236    9.5867    0.0000 C   0  0
   18.9054    9.9981    0.0000 C   0  0
   18.1872    9.5867    0.0000 C   0  0
   17.4690    9.9981    0.0000 C   0  0
   16.7508    9.5867    0.0000 C   0  0
   16.0326    9.9981    0.0000 C   0  0
   15.3144    9.5867    0.0000 C   0  0
   14.5961    9.9981    0.0000 C   0  0
   13.8779    9.5867    0.0000 C   0  0
   13.1597    9.9981    0.0000 C   0  0
   12.4415    9.9981    0.0000 C   0  0
   11.7233    9.5867    0.0000 C   0  0
   11.0051    9.9981    0.0000 C   0  0
   10.2869    9.5867    0.0000 C   0  0
    9.5686    9.9981    0.0000 C   0  0
    8.8504    9.5867    0.0000 C   0  0
    8.1322    9.9981    0.0000 C   0  0
    7.4140    9.5867    0.0000 C   0  0
    6.6958    9.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011197

> <Synonyms>
LMGL03011197

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011197

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23895

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.0848    7.3635    0.0000 C   0  0
   19.3705    6.9523    0.0000 C   0  0  1  0  0  0
   18.6566    7.3635    0.0000 C   0  0
   17.9423    6.9523    0.0000 O   0  0
   17.2284    7.3635    0.0000 C   0  0
   17.2284    8.1887    0.0000 O   0  0
   18.9578    6.2382    0.0000 O   0  0
   18.2438    5.8255    0.0000 C   0  0
   18.2438    5.0000    0.0000 O   0  0
   17.5298    6.2382    0.0000 C   0  0
   16.5143    6.9523    0.0000 C   0  0
   20.0848    8.1880    0.0000 O   0  0
   20.6678    8.7712    0.0000 C   0  0
   20.6678    9.5958    0.0000 C   0  0
   21.3819    8.3588    0.0000 O   0  0
   16.8103    5.8255    0.0000 C   0  0
   16.0906    6.2382    0.0000 C   0  0
   15.3710    5.8255    0.0000 C   0  0
   14.6513    6.2382    0.0000 C   0  0
   13.9317    5.8255    0.0000 C   0  0
   13.2120    6.2382    0.0000 C   0  0
   12.4924    5.8255    0.0000 C   0  0
   11.7727    6.2382    0.0000 C   0  0
   11.0531    5.8255    0.0000 C   0  0
   10.3334    6.2382    0.0000 C   0  0
    9.6138    5.8255    0.0000 C   0  0
    8.8941    6.2382    0.0000 C   0  0
    8.1745    5.8255    0.0000 C   0  0
    7.4548    6.2382    0.0000 C   0  0
    6.7352    5.8255    0.0000 C   0  0
    6.0155    6.2382    0.0000 C   0  0
    5.2959    5.8255    0.0000 C   0  0
   15.7948    7.3635    0.0000 C   0  0
   15.0751    6.9523    0.0000 C   0  0
   14.3555    7.3635    0.0000 C   0  0
   13.6358    6.9523    0.0000 C   0  0
   12.9162    7.3635    0.0000 C   0  0
   12.1965    6.9523    0.0000 C   0  0
   11.4769    7.3635    0.0000 C   0  0
   10.7572    7.3635    0.0000 C   0  0
   10.0375    6.9523    0.0000 C   0  0
    9.3179    7.3635    0.0000 C   0  0
    8.5982    6.9523    0.0000 C   0  0
    7.8786    7.3635    0.0000 C   0  0
    7.1589    6.9523    0.0000 C   0  0
    6.4393    7.3635    0.0000 C   0  0
    5.7196    6.9523    0.0000 C   0  0
    5.0000    7.3635    0.0000 C   0  0
   19.9487   10.0081    0.0000 C   0  0
   19.2291    9.5959    0.0000 C   0  0
   18.5094   10.0081    0.0000 C   0  0
   17.7898    9.5959    0.0000 C   0  0
   17.0701   10.0081    0.0000 C   0  0
   16.3505    9.5959    0.0000 C   0  0
   15.6308   10.0081    0.0000 C   0  0
   14.9112    9.5959    0.0000 C   0  0
   14.1915   10.0081    0.0000 C   0  0
   13.4719    9.5959    0.0000 C   0  0
   12.7522   10.0081    0.0000 C   0  0
   12.0326   10.0081    0.0000 C   0  0
   11.3129    9.5959    0.0000 C   0  0
   10.5933   10.0081    0.0000 C   0  0
    9.8736    9.5959    0.0000 C   0  0
    9.1540   10.0081    0.0000 C   0  0
    8.4343    9.5959    0.0000 C   0  0
    7.7147   10.0081    0.0000 C   0  0
    6.9950    9.5959    0.0000 C   0  0
    6.2754   10.0081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011198

> <Synonyms>
LMGL03011198

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011198

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23896

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2068    7.3826    0.0000 C   0  0
   19.4868    6.9680    0.0000 C   0  0  1  0  0  0
   18.7670    7.3826    0.0000 C   0  0
   18.0470    6.9680    0.0000 O   0  0
   17.3273    7.3826    0.0000 C   0  0
   17.3273    8.2145    0.0000 O   0  0
   19.0707    6.2482    0.0000 O   0  0
   18.3509    5.8322    0.0000 C   0  0
   18.3509    5.0000    0.0000 O   0  0
   17.6312    6.2482    0.0000 C   0  0
   16.6075    6.9680    0.0000 C   0  0
   20.2068    8.2138    0.0000 O   0  0
   20.7945    8.8017    0.0000 C   0  0
   20.7945    9.6329    0.0000 C   0  0
   21.5145    8.3859    0.0000 O   0  0
   16.9058    5.8322    0.0000 C   0  0
   16.1803    6.2482    0.0000 C   0  0
   15.4549    5.8322    0.0000 C   0  0
   14.7294    6.2482    0.0000 C   0  0
   14.0039    5.8322    0.0000 C   0  0
   13.2784    6.2482    0.0000 C   0  0
   12.5530    5.8322    0.0000 C   0  0
   11.8275    5.8322    0.0000 C   0  0
   11.1020    6.2482    0.0000 C   0  0
   10.3766    5.8322    0.0000 C   0  0
    9.6511    5.8322    0.0000 C   0  0
    8.9256    6.2482    0.0000 C   0  0
    8.2001    5.8322    0.0000 C   0  0
    7.4747    5.8322    0.0000 C   0  0
    6.7492    6.2482    0.0000 C   0  0
    6.0237    5.8322    0.0000 C   0  0
   15.8821    7.3826    0.0000 C   0  0
   15.1566    6.9680    0.0000 C   0  0
   14.4311    7.3826    0.0000 C   0  0
   13.7057    6.9680    0.0000 C   0  0
   12.9802    7.3826    0.0000 C   0  0
   12.2547    6.9680    0.0000 C   0  0
   11.5292    7.3826    0.0000 C   0  0
   10.8038    7.3826    0.0000 C   0  0
   10.0783    6.9680    0.0000 C   0  0
    9.3528    7.3826    0.0000 C   0  0
    8.6274    7.3826    0.0000 C   0  0
    7.9019    6.9680    0.0000 C   0  0
    7.1764    7.3826    0.0000 C   0  0
    6.4509    6.9680    0.0000 C   0  0
    5.7255    7.3826    0.0000 C   0  0
    5.0000    6.9680    0.0000 C   0  0
   20.0697   10.0486    0.0000 C   0  0
   19.3442    9.6330    0.0000 C   0  0
   18.6187   10.0486    0.0000 C   0  0
   17.8933    9.6330    0.0000 C   0  0
   17.1678   10.0486    0.0000 C   0  0
   16.4423    9.6330    0.0000 C   0  0
   15.7168   10.0486    0.0000 C   0  0
   14.9914    9.6330    0.0000 C   0  0
   14.2659   10.0486    0.0000 C   0  0
   13.5404    9.6330    0.0000 C   0  0
   12.8149   10.0486    0.0000 C   0  0
   12.0895   10.0486    0.0000 C   0  0
   11.3640    9.6330    0.0000 C   0  0
   10.6385   10.0486    0.0000 C   0  0
    9.9131    9.6330    0.0000 C   0  0
    9.1876   10.0486    0.0000 C   0  0
    8.4621    9.6330    0.0000 C   0  0
    7.7366   10.0486    0.0000 C   0  0
    7.0112    9.6330    0.0000 C   0  0
    6.2857   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011199

> <Synonyms>
LMGL03011199

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011199

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23897

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6653    7.3873    0.0000 C   0  0
   19.9438    6.9720    0.0000 C   0  0  1  0  0  0
   19.2227    7.3873    0.0000 C   0  0
   18.5012    6.9720    0.0000 O   0  0
   17.7800    7.3873    0.0000 C   0  0
   17.7800    8.2210    0.0000 O   0  0
   19.5270    6.2507    0.0000 O   0  0
   18.8057    5.8338    0.0000 C   0  0
   18.8057    5.0000    0.0000 O   0  0
   18.0845    6.2507    0.0000 C   0  0
   17.0587    6.9720    0.0000 C   0  0
   20.6653    8.2203    0.0000 O   0  0
   21.2542    8.8093    0.0000 C   0  0
   21.2542    9.6422    0.0000 C   0  0
   21.9756    8.3927    0.0000 O   0  0
   17.3577    5.8338    0.0000 C   0  0
   16.6308    6.2507    0.0000 C   0  0
   15.9038    5.8338    0.0000 C   0  0
   15.1769    5.8338    0.0000 C   0  0
   14.4500    6.2507    0.0000 C   0  0
   13.7231    5.8338    0.0000 C   0  0
   12.9962    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5423    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0885    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1808    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3319    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8781    7.3873    0.0000 C   0  0
   14.1512    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2435    6.9720    0.0000 C   0  0
   10.5165    7.3873    0.0000 C   0  0
    9.7896    6.9720    0.0000 C   0  0
    9.0627    7.3873    0.0000 C   0  0
    8.3358    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
   20.5279   10.0587    0.0000 C   0  0
   19.8010    9.6423    0.0000 C   0  0
   19.0740   10.0587    0.0000 C   0  0
   18.3471    9.6423    0.0000 C   0  0
   17.6202   10.0587    0.0000 C   0  0
   16.8933    9.6423    0.0000 C   0  0
   16.1663   10.0587    0.0000 C   0  0
   15.4394    9.6423    0.0000 C   0  0
   14.7125    9.6423    0.0000 C   0  0
   13.9856   10.0587    0.0000 C   0  0
   13.2587    9.6423    0.0000 C   0  0
   12.5317    9.6423    0.0000 C   0  0
   11.8048   10.0587    0.0000 C   0  0
   11.0779    9.6423    0.0000 C   0  0
   10.3510    9.6423    0.0000 C   0  0
    9.6240   10.0587    0.0000 C   0  0
    8.8971    9.6423    0.0000 C   0  0
    8.1702   10.0587    0.0000 C   0  0
    7.4433    9.6423    0.0000 C   0  0
    6.7163   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011200

> <Synonyms>
LMGL03011200

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011200

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23898

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6651    7.3873    0.0000 C   0  0
   19.9436    6.9720    0.0000 C   0  0  1  0  0  0
   19.2225    7.3873    0.0000 C   0  0
   18.5010    6.9720    0.0000 O   0  0
   17.7798    7.3873    0.0000 C   0  0
   17.7798    8.2209    0.0000 O   0  0
   19.5268    6.2507    0.0000 O   0  0
   18.8055    5.8338    0.0000 C   0  0
   18.8055    5.0000    0.0000 O   0  0
   18.0843    6.2507    0.0000 C   0  0
   17.0586    6.9720    0.0000 C   0  0
   20.6651    8.2202    0.0000 O   0  0
   21.2540    8.8092    0.0000 C   0  0
   21.2540    9.6421    0.0000 C   0  0
   21.9753    8.3927    0.0000 O   0  0
   17.3575    5.8338    0.0000 C   0  0
   16.6306    6.2507    0.0000 C   0  0
   15.9037    5.8338    0.0000 C   0  0
   15.1768    6.2507    0.0000 C   0  0
   14.4499    5.8338    0.0000 C   0  0
   13.7230    6.2507    0.0000 C   0  0
   12.9960    6.2507    0.0000 C   0  0
   12.2691    5.8338    0.0000 C   0  0
   11.5422    6.2507    0.0000 C   0  0
   10.8153    6.2507    0.0000 C   0  0
   10.0884    5.8338    0.0000 C   0  0
    9.3615    6.2507    0.0000 C   0  0
    8.6346    6.2507    0.0000 C   0  0
    7.9077    5.8338    0.0000 C   0  0
    7.1807    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3318    7.3873    0.0000 C   0  0
   15.6049    6.9720    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1510    6.9720    0.0000 C   0  0
   13.4241    7.3873    0.0000 C   0  0
   12.6972    6.9720    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    6.9720    0.0000 C   0  0
    8.3357    7.3873    0.0000 C   0  0
    7.6088    6.9720    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
   20.5277   10.0586    0.0000 C   0  0
   19.8008    9.6422    0.0000 C   0  0
   19.0738   10.0586    0.0000 C   0  0
   18.3469    9.6422    0.0000 C   0  0
   17.6200   10.0586    0.0000 C   0  0
   16.8931    9.6422    0.0000 C   0  0
   16.1662   10.0586    0.0000 C   0  0
   15.4393    9.6422    0.0000 C   0  0
   14.7124    9.6422    0.0000 C   0  0
   13.9855   10.0586    0.0000 C   0  0
   13.2585    9.6422    0.0000 C   0  0
   12.5316    9.6422    0.0000 C   0  0
   11.8047   10.0586    0.0000 C   0  0
   11.0778    9.6422    0.0000 C   0  0
   10.3509    9.6422    0.0000 C   0  0
    9.6240   10.0586    0.0000 C   0  0
    8.8971    9.6422    0.0000 C   0  0
    8.1701   10.0586    0.0000 C   0  0
    7.4432    9.6422    0.0000 C   0  0
    6.7163   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011201

> <Synonyms>
LMGL03011201

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011201

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23899

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6001    7.3774    0.0000 C   0  0
   19.8817    6.9638    0.0000 C   0  0  1  0  0  0
   19.1635    7.3774    0.0000 C   0  0
   18.4450    6.9638    0.0000 O   0  0
   17.7269    7.3774    0.0000 C   0  0
   17.7269    8.2076    0.0000 O   0  0
   19.4665    6.2455    0.0000 O   0  0
   18.7483    5.8304    0.0000 C   0  0
   18.7483    5.0000    0.0000 O   0  0
   18.0301    6.2455    0.0000 C   0  0
   17.0086    6.9638    0.0000 C   0  0
   20.6001    8.2069    0.0000 O   0  0
   21.1866    8.7934    0.0000 C   0  0
   21.1866    9.6229    0.0000 C   0  0
   21.9050    8.3786    0.0000 O   0  0
   17.3063    5.8304    0.0000 C   0  0
   16.5824    6.2455    0.0000 C   0  0
   15.8585    5.8304    0.0000 C   0  0
   15.1346    6.2455    0.0000 C   0  0
   14.4107    5.8304    0.0000 C   0  0
   13.6868    6.2455    0.0000 C   0  0
   12.9629    5.8304    0.0000 C   0  0
   12.2390    6.2455    0.0000 C   0  0
   11.5151    5.8304    0.0000 C   0  0
   10.7912    5.8304    0.0000 C   0  0
   10.0673    6.2455    0.0000 C   0  0
    9.3434    5.8304    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2848    7.3774    0.0000 C   0  0
   15.5609    6.9638    0.0000 C   0  0
   14.8370    7.3774    0.0000 C   0  0
   14.1131    6.9638    0.0000 C   0  0
   13.3892    7.3774    0.0000 C   0  0
   12.6653    6.9638    0.0000 C   0  0
   11.9414    7.3774    0.0000 C   0  0
   11.2175    6.9638    0.0000 C   0  0
   10.4936    7.3774    0.0000 C   0  0
    9.7697    6.9638    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4633   10.0376    0.0000 C   0  0
   19.7394    9.6230    0.0000 C   0  0
   19.0155   10.0376    0.0000 C   0  0
   18.2916    9.6230    0.0000 C   0  0
   17.5677   10.0376    0.0000 C   0  0
   16.8438    9.6230    0.0000 C   0  0
   16.1199   10.0376    0.0000 C   0  0
   15.3960    9.6230    0.0000 C   0  0
   14.6721    9.6230    0.0000 C   0  0
   13.9482   10.0376    0.0000 C   0  0
   13.2243    9.6230    0.0000 C   0  0
   12.5004    9.6230    0.0000 C   0  0
   11.7765   10.0376    0.0000 C   0  0
   11.0526    9.6230    0.0000 C   0  0
   10.3287    9.6230    0.0000 C   0  0
    9.6048   10.0376    0.0000 C   0  0
    8.8809    9.6230    0.0000 C   0  0
    8.1570   10.0376    0.0000 C   0  0
    7.4331    9.6230    0.0000 C   0  0
    6.7092   10.0376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011202

> <Synonyms>
LMGL03011202

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011202

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23900

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5999    7.3774    0.0000 C   0  0
   19.8815    6.9638    0.0000 C   0  0  1  0  0  0
   19.1633    7.3774    0.0000 C   0  0
   18.4448    6.9638    0.0000 O   0  0
   17.7267    7.3774    0.0000 C   0  0
   17.7267    8.2075    0.0000 O   0  0
   19.4663    6.2455    0.0000 O   0  0
   18.7481    5.8304    0.0000 C   0  0
   18.7481    5.0000    0.0000 O   0  0
   18.0299    6.2455    0.0000 C   0  0
   17.0084    6.9638    0.0000 C   0  0
   20.5999    8.2068    0.0000 O   0  0
   21.1864    8.7934    0.0000 C   0  0
   21.1864    9.6228    0.0000 C   0  0
   21.9047    8.3786    0.0000 O   0  0
   17.3061    5.8304    0.0000 C   0  0
   16.5822    6.2455    0.0000 C   0  0
   15.8583    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4106    5.8304    0.0000 C   0  0
   13.6867    6.2455    0.0000 C   0  0
   12.9628    5.8304    0.0000 C   0  0
   12.2389    6.2455    0.0000 C   0  0
   11.5150    5.8304    0.0000 C   0  0
   10.7911    5.8304    0.0000 C   0  0
   10.0672    6.2455    0.0000 C   0  0
    9.3433    5.8304    0.0000 C   0  0
    8.6194    6.2455    0.0000 C   0  0
    7.8956    5.8304    0.0000 C   0  0
    7.1717    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2846    7.3774    0.0000 C   0  0
   15.5607    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3891    7.3774    0.0000 C   0  0
   12.6652    6.9638    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9638    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    6.9638    0.0000 C   0  0
    8.3218    7.3774    0.0000 C   0  0
    7.5980    6.9638    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9638    0.0000 C   0  0
   20.4631   10.0376    0.0000 C   0  0
   19.7392    9.6229    0.0000 C   0  0
   19.0153   10.0376    0.0000 C   0  0
   18.2914    9.6229    0.0000 C   0  0
   17.5675   10.0376    0.0000 C   0  0
   16.8436    9.6229    0.0000 C   0  0
   16.1198   10.0376    0.0000 C   0  0
   15.3959    9.6229    0.0000 C   0  0
   14.6720    9.6229    0.0000 C   0  0
   13.9481   10.0376    0.0000 C   0  0
   13.2242    9.6229    0.0000 C   0  0
   12.5003    9.6229    0.0000 C   0  0
   11.7764   10.0376    0.0000 C   0  0
   11.0525    9.6229    0.0000 C   0  0
   10.3286    9.6229    0.0000 C   0  0
    9.6047   10.0376    0.0000 C   0  0
    8.8809    9.6229    0.0000 C   0  0
    8.1570   10.0376    0.0000 C   0  0
    7.4331    9.6229    0.0000 C   0  0
    6.7092   10.0376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011203

> <Synonyms>
LMGL03011203

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011203

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23901

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5997    7.3773    0.0000 C   0  0
   19.8813    6.9637    0.0000 C   0  0  1  0  0  0
   19.1631    7.3773    0.0000 C   0  0
   18.4447    6.9637    0.0000 O   0  0
   17.7265    7.3773    0.0000 C   0  0
   17.7265    8.2075    0.0000 O   0  0
   19.4661    6.2455    0.0000 O   0  0
   18.7479    5.8304    0.0000 C   0  0
   18.7479    5.0000    0.0000 O   0  0
   18.0297    6.2455    0.0000 C   0  0
   17.0083    6.9637    0.0000 C   0  0
   20.5997    8.2068    0.0000 O   0  0
   21.1862    8.7933    0.0000 C   0  0
   21.1862    9.6228    0.0000 C   0  0
   21.9045    8.3785    0.0000 O   0  0
   17.3060    5.8304    0.0000 C   0  0
   16.5821    6.2455    0.0000 C   0  0
   15.8582    5.8304    0.0000 C   0  0
   15.1343    6.2455    0.0000 C   0  0
   14.4104    5.8304    0.0000 C   0  0
   13.6866    6.2455    0.0000 C   0  0
   12.9627    5.8304    0.0000 C   0  0
   12.2388    6.2455    0.0000 C   0  0
   11.5149    5.8304    0.0000 C   0  0
   10.7910    6.2455    0.0000 C   0  0
   10.0672    5.8304    0.0000 C   0  0
    9.3433    6.2455    0.0000 C   0  0
    8.6194    5.8304    0.0000 C   0  0
    7.8955    6.2455    0.0000 C   0  0
    7.1716    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2845    7.3773    0.0000 C   0  0
   15.5606    6.9637    0.0000 C   0  0
   14.8367    7.3773    0.0000 C   0  0
   14.1128    6.9637    0.0000 C   0  0
   13.3890    7.3773    0.0000 C   0  0
   12.6651    6.9637    0.0000 C   0  0
   11.9412    7.3773    0.0000 C   0  0
   11.2173    7.3773    0.0000 C   0  0
   10.4934    6.9637    0.0000 C   0  0
    9.7696    7.3773    0.0000 C   0  0
    9.0457    7.3773    0.0000 C   0  0
    8.3218    6.9637    0.0000 C   0  0
    7.5979    7.3773    0.0000 C   0  0
    6.8740    6.9637    0.0000 C   0  0
    6.1502    7.3773    0.0000 C   0  0
   20.4629   10.0375    0.0000 C   0  0
   19.7390    9.6229    0.0000 C   0  0
   19.0151   10.0375    0.0000 C   0  0
   18.2912    9.6229    0.0000 C   0  0
   17.5674   10.0375    0.0000 C   0  0
   16.8435    9.6229    0.0000 C   0  0
   16.1196   10.0375    0.0000 C   0  0
   15.3957    9.6229    0.0000 C   0  0
   14.6718    9.6229    0.0000 C   0  0
   13.9480   10.0375    0.0000 C   0  0
   13.2241    9.6229    0.0000 C   0  0
   12.5002    9.6229    0.0000 C   0  0
   11.7763   10.0375    0.0000 C   0  0
   11.0524    9.6229    0.0000 C   0  0
   10.3286    9.6229    0.0000 C   0  0
    9.6047   10.0375    0.0000 C   0  0
    8.8808    9.6229    0.0000 C   0  0
    8.1569   10.0375    0.0000 C   0  0
    7.4330    9.6229    0.0000 C   0  0
    6.7092   10.0375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011204

> <Synonyms>
LMGL03011204

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011204

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23902

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1145    7.3681    0.0000 C   0  0
   19.3988    6.9561    0.0000 C   0  0  1  0  0  0
   18.6834    7.3681    0.0000 C   0  0
   17.9678    6.9561    0.0000 O   0  0
   17.2524    7.3681    0.0000 C   0  0
   17.2524    8.1950    0.0000 O   0  0
   18.9853    6.2406    0.0000 O   0  0
   18.2698    5.8271    0.0000 C   0  0
   18.2698    5.0000    0.0000 O   0  0
   17.5545    6.2406    0.0000 C   0  0
   16.5370    6.9561    0.0000 C   0  0
   20.1145    8.1943    0.0000 O   0  0
   20.6986    8.7786    0.0000 C   0  0
   20.6986    9.6048    0.0000 C   0  0
   21.4142    8.3654    0.0000 O   0  0
   16.8335    5.8271    0.0000 C   0  0
   16.1124    6.2406    0.0000 C   0  0
   15.3914    5.8271    0.0000 C   0  0
   14.6703    6.2406    0.0000 C   0  0
   13.9492    5.8271    0.0000 C   0  0
   13.2282    6.2406    0.0000 C   0  0
   12.5071    5.8271    0.0000 C   0  0
   11.7860    6.2406    0.0000 C   0  0
   11.0650    5.8271    0.0000 C   0  0
   10.3439    6.2406    0.0000 C   0  0
    9.6228    5.8271    0.0000 C   0  0
    8.9018    6.2406    0.0000 C   0  0
    8.1807    5.8271    0.0000 C   0  0
    7.4596    6.2406    0.0000 C   0  0
    6.7386    5.8271    0.0000 C   0  0
    6.0175    6.2406    0.0000 C   0  0
    5.2964    5.8271    0.0000 C   0  0
   15.8160    7.3681    0.0000 C   0  0
   15.0949    6.9561    0.0000 C   0  0
   14.3739    7.3681    0.0000 C   0  0
   13.6528    6.9561    0.0000 C   0  0
   12.9317    7.3681    0.0000 C   0  0
   12.2107    6.9561    0.0000 C   0  0
   11.4896    7.3681    0.0000 C   0  0
   10.7685    6.9561    0.0000 C   0  0
   10.0475    7.3681    0.0000 C   0  0
    9.3264    6.9561    0.0000 C   0  0
    8.6053    7.3681    0.0000 C   0  0
    7.8843    6.9561    0.0000 C   0  0
    7.1632    7.3681    0.0000 C   0  0
    6.4421    6.9561    0.0000 C   0  0
    5.7211    7.3681    0.0000 C   0  0
    5.0000    6.9561    0.0000 C   0  0
   19.9781   10.0179    0.0000 C   0  0
   19.2571    9.6049    0.0000 C   0  0
   18.5360   10.0179    0.0000 C   0  0
   17.8150    9.6049    0.0000 C   0  0
   17.0939   10.0179    0.0000 C   0  0
   16.3728    9.6049    0.0000 C   0  0
   15.6518   10.0179    0.0000 C   0  0
   14.9307    9.6049    0.0000 C   0  0
   14.2096    9.6049    0.0000 C   0  0
   13.4886   10.0179    0.0000 C   0  0
   12.7675    9.6049    0.0000 C   0  0
   12.0464    9.6049    0.0000 C   0  0
   11.3254   10.0179    0.0000 C   0  0
   10.6043    9.6049    0.0000 C   0  0
    9.8832    9.6049    0.0000 C   0  0
    9.1622   10.0179    0.0000 C   0  0
    8.4411    9.6049    0.0000 C   0  0
    7.7200   10.0179    0.0000 C   0  0
    6.9990    9.6049    0.0000 C   0  0
    6.2779   10.0179    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011205

> <Synonyms>
LMGL03011205

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011205

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23903

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2374    7.3874    0.0000 C   0  0
   19.5159    6.9720    0.0000 C   0  0  1  0  0  0
   18.7948    7.3874    0.0000 C   0  0
   18.0733    6.9720    0.0000 O   0  0
   17.3521    7.3874    0.0000 C   0  0
   17.3521    8.2210    0.0000 O   0  0
   19.0991    6.2507    0.0000 O   0  0
   18.3778    5.8339    0.0000 C   0  0
   18.3778    5.0000    0.0000 O   0  0
   17.6566    6.2507    0.0000 C   0  0
   16.6308    6.9720    0.0000 C   0  0
   20.2374    8.2203    0.0000 O   0  0
   20.8263    8.8093    0.0000 C   0  0
   20.8263    9.6423    0.0000 C   0  0
   21.5477    8.3928    0.0000 O   0  0
   16.9298    5.8339    0.0000 C   0  0
   16.2028    6.2507    0.0000 C   0  0
   15.4759    5.8339    0.0000 C   0  0
   14.7490    6.2507    0.0000 C   0  0
   14.0220    5.8339    0.0000 C   0  0
   13.2951    6.2507    0.0000 C   0  0
   12.5682    5.8339    0.0000 C   0  0
   11.8412    5.8339    0.0000 C   0  0
   11.1143    6.2507    0.0000 C   0  0
   10.3874    5.8339    0.0000 C   0  0
    9.6604    5.8339    0.0000 C   0  0
    8.9335    6.2507    0.0000 C   0  0
    8.2066    5.8339    0.0000 C   0  0
    7.4796    5.8339    0.0000 C   0  0
    6.7527    6.2507    0.0000 C   0  0
    6.0258    5.8339    0.0000 C   0  0
   15.9040    7.3874    0.0000 C   0  0
   15.1771    6.9720    0.0000 C   0  0
   14.4501    7.3874    0.0000 C   0  0
   13.7232    6.9720    0.0000 C   0  0
   12.9963    7.3874    0.0000 C   0  0
   12.2693    6.9720    0.0000 C   0  0
   11.5424    7.3874    0.0000 C   0  0
   10.8155    7.3874    0.0000 C   0  0
   10.0885    6.9720    0.0000 C   0  0
    9.3616    7.3874    0.0000 C   0  0
    8.6347    6.9720    0.0000 C   0  0
    7.9077    7.3874    0.0000 C   0  0
    7.1808    6.9720    0.0000 C   0  0
    6.4539    7.3874    0.0000 C   0  0
    5.7269    6.9720    0.0000 C   0  0
    5.0000    7.3874    0.0000 C   0  0
   20.1000   10.0587    0.0000 C   0  0
   19.3731    9.6424    0.0000 C   0  0
   18.6461   10.0587    0.0000 C   0  0
   17.9192    9.6424    0.0000 C   0  0
   17.1923   10.0587    0.0000 C   0  0
   16.4653    9.6424    0.0000 C   0  0
   15.7384   10.0587    0.0000 C   0  0
   15.0115    9.6424    0.0000 C   0  0
   14.2845    9.6424    0.0000 C   0  0
   13.5576   10.0587    0.0000 C   0  0
   12.8307    9.6424    0.0000 C   0  0
   12.1038    9.6424    0.0000 C   0  0
   11.3768   10.0587    0.0000 C   0  0
   10.6499    9.6424    0.0000 C   0  0
    9.9230    9.6424    0.0000 C   0  0
    9.1960   10.0587    0.0000 C   0  0
    8.4691    9.6424    0.0000 C   0  0
    7.7422   10.0587    0.0000 C   0  0
    7.0152    9.6424    0.0000 C   0  0
    6.2883   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011206

> <Synonyms>
LMGL03011206

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011206

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23904

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2372    7.3873    0.0000 C   0  0
   19.5157    6.9720    0.0000 C   0  0  1  0  0  0
   18.7946    7.3873    0.0000 C   0  0
   18.0731    6.9720    0.0000 O   0  0
   17.3519    7.3873    0.0000 C   0  0
   17.3519    8.2210    0.0000 O   0  0
   19.0989    6.2507    0.0000 O   0  0
   18.3776    5.8338    0.0000 C   0  0
   18.3776    5.0000    0.0000 O   0  0
   17.6564    6.2507    0.0000 C   0  0
   16.6307    6.9720    0.0000 C   0  0
   20.2372    8.2203    0.0000 O   0  0
   20.8261    8.8093    0.0000 C   0  0
   20.8261    9.6422    0.0000 C   0  0
   21.5475    8.3927    0.0000 O   0  0
   16.9296    5.8338    0.0000 C   0  0
   16.2027    6.2507    0.0000 C   0  0
   15.4758    5.8338    0.0000 C   0  0
   14.7488    6.2507    0.0000 C   0  0
   14.0219    5.8338    0.0000 C   0  0
   13.2950    6.2507    0.0000 C   0  0
   12.5681    5.8338    0.0000 C   0  0
   11.8412    5.8338    0.0000 C   0  0
   11.1142    6.2507    0.0000 C   0  0
   10.3873    5.8338    0.0000 C   0  0
    9.6604    5.8338    0.0000 C   0  0
    8.9335    6.2507    0.0000 C   0  0
    8.2065    5.8338    0.0000 C   0  0
    7.4796    6.2507    0.0000 C   0  0
    6.7527    5.8338    0.0000 C   0  0
    6.0258    6.2507    0.0000 C   0  0
   15.9038    7.3873    0.0000 C   0  0
   15.1769    6.9720    0.0000 C   0  0
   14.4500    7.3873    0.0000 C   0  0
   13.7231    6.9720    0.0000 C   0  0
   12.9962    7.3873    0.0000 C   0  0
   12.2692    6.9720    0.0000 C   0  0
   11.5423    7.3873    0.0000 C   0  0
   10.8154    7.3873    0.0000 C   0  0
   10.0885    6.9720    0.0000 C   0  0
    9.3615    7.3873    0.0000 C   0  0
    8.6346    7.3873    0.0000 C   0  0
    7.9077    6.9720    0.0000 C   0  0
    7.1808    7.3873    0.0000 C   0  0
    6.4538    6.9720    0.0000 C   0  0
    5.7269    7.3873    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
   20.0998   10.0587    0.0000 C   0  0
   19.3729    9.6423    0.0000 C   0  0
   18.6460   10.0587    0.0000 C   0  0
   17.9190    9.6423    0.0000 C   0  0
   17.1921   10.0587    0.0000 C   0  0
   16.4652    9.6423    0.0000 C   0  0
   15.7383   10.0587    0.0000 C   0  0
   15.0113    9.6423    0.0000 C   0  0
   14.2844    9.6423    0.0000 C   0  0
   13.5575   10.0587    0.0000 C   0  0
   12.8306    9.6423    0.0000 C   0  0
   12.1037    9.6423    0.0000 C   0  0
   11.3767   10.0587    0.0000 C   0  0
   10.6498    9.6423    0.0000 C   0  0
    9.9229    9.6423    0.0000 C   0  0
    9.1960   10.0587    0.0000 C   0  0
    8.4690    9.6423    0.0000 C   0  0
    7.7421   10.0587    0.0000 C   0  0
    7.0152    9.6423    0.0000 C   0  0
    6.2883   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011207

> <Synonyms>
LMGL03011207

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011207

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23905

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6027    7.3778    0.0000 C   0  0
   19.8841    6.9641    0.0000 C   0  0  1  0  0  0
   19.1658    7.3778    0.0000 C   0  0
   18.4472    6.9641    0.0000 O   0  0
   17.7289    7.3778    0.0000 C   0  0
   17.7289    8.2081    0.0000 O   0  0
   19.4689    6.2457    0.0000 O   0  0
   18.7505    5.8305    0.0000 C   0  0
   18.7505    5.0000    0.0000 O   0  0
   18.0322    6.2457    0.0000 C   0  0
   17.0105    6.9641    0.0000 C   0  0
   20.6027    8.2074    0.0000 O   0  0
   21.1892    8.7941    0.0000 C   0  0
   21.1892    9.6237    0.0000 C   0  0
   21.9077    8.3791    0.0000 O   0  0
   17.3083    5.8305    0.0000 C   0  0
   16.5843    6.2457    0.0000 C   0  0
   15.8603    5.8305    0.0000 C   0  0
   15.1362    6.2457    0.0000 C   0  0
   14.4122    5.8305    0.0000 C   0  0
   13.6882    6.2457    0.0000 C   0  0
   12.9642    6.2457    0.0000 C   0  0
   12.2402    5.8305    0.0000 C   0  0
   11.5162    6.2457    0.0000 C   0  0
   10.7921    6.2457    0.0000 C   0  0
   10.0681    5.8305    0.0000 C   0  0
    9.3441    6.2457    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8961    5.8305    0.0000 C   0  0
    7.1721    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   16.2866    7.3778    0.0000 C   0  0
   15.5626    6.9641    0.0000 C   0  0
   14.8386    7.3778    0.0000 C   0  0
   14.1146    6.9641    0.0000 C   0  0
   13.3906    7.3778    0.0000 C   0  0
   12.6665    6.9641    0.0000 C   0  0
   11.9425    7.3778    0.0000 C   0  0
   11.2185    6.9641    0.0000 C   0  0
   10.4945    7.3778    0.0000 C   0  0
    9.7705    6.9641    0.0000 C   0  0
    9.0465    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
   20.4658   10.0385    0.0000 C   0  0
   19.7418    9.6238    0.0000 C   0  0
   19.0178   10.0385    0.0000 C   0  0
   18.2938    9.6238    0.0000 C   0  0
   17.5697   10.0385    0.0000 C   0  0
   16.8457    9.6238    0.0000 C   0  0
   16.1217   10.0385    0.0000 C   0  0
   15.3977    9.6238    0.0000 C   0  0
   14.6737   10.0385    0.0000 C   0  0
   13.9497    9.6238    0.0000 C   0  0
   13.2256   10.0385    0.0000 C   0  0
   12.5016   10.0385    0.0000 C   0  0
   11.7776    9.6238    0.0000 C   0  0
   11.0536   10.0385    0.0000 C   0  0
   10.3296   10.0385    0.0000 C   0  0
    9.6056    9.6238    0.0000 C   0  0
    8.8815   10.0385    0.0000 C   0  0
    8.1575    9.6238    0.0000 C   0  0
    7.4335   10.0385    0.0000 C   0  0
    6.7095    9.6238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011208

> <Synonyms>
LMGL03011208

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011208

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23906

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6025    7.3778    0.0000 C   0  0
   19.8839    6.9641    0.0000 C   0  0  1  0  0  0
   19.1656    7.3778    0.0000 C   0  0
   18.4470    6.9641    0.0000 O   0  0
   17.7288    7.3778    0.0000 C   0  0
   17.7288    8.2081    0.0000 O   0  0
   19.4687    6.2457    0.0000 O   0  0
   18.7503    5.8305    0.0000 C   0  0
   18.7503    5.0000    0.0000 O   0  0
   18.0320    6.2457    0.0000 C   0  0
   17.0104    6.9641    0.0000 C   0  0
   20.6025    8.2074    0.0000 O   0  0
   21.1890    8.7940    0.0000 C   0  0
   21.1890    9.6236    0.0000 C   0  0
   21.9075    8.3791    0.0000 O   0  0
   17.3081    5.8305    0.0000 C   0  0
   16.5841    6.2457    0.0000 C   0  0
   15.8601    5.8305    0.0000 C   0  0
   15.1361    6.2457    0.0000 C   0  0
   14.4121    5.8305    0.0000 C   0  0
   13.6881    6.2457    0.0000 C   0  0
   12.9641    5.8305    0.0000 C   0  0
   12.2401    6.2457    0.0000 C   0  0
   11.5161    5.8305    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3440    5.8305    0.0000 C   0  0
    8.6200    5.8305    0.0000 C   0  0
    7.8960    6.2457    0.0000 C   0  0
    7.1720    5.8305    0.0000 C   0  0
    6.4480    6.2457    0.0000 C   0  0
    5.7240    5.8305    0.0000 C   0  0
    5.0000    6.2457    0.0000 C   0  0
   16.2865    7.3778    0.0000 C   0  0
   15.5625    6.9641    0.0000 C   0  0
   14.8385    7.3778    0.0000 C   0  0
   14.1144    6.9641    0.0000 C   0  0
   13.3904    7.3778    0.0000 C   0  0
   12.6664    6.9641    0.0000 C   0  0
   11.9424    7.3778    0.0000 C   0  0
   11.2184    7.3778    0.0000 C   0  0
   10.4944    6.9641    0.0000 C   0  0
    9.7704    7.3778    0.0000 C   0  0
    9.0464    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
   20.4656   10.0384    0.0000 C   0  0
   19.7416    9.6237    0.0000 C   0  0
   19.0176   10.0384    0.0000 C   0  0
   18.2936    9.6237    0.0000 C   0  0
   17.5696   10.0384    0.0000 C   0  0
   16.8456    9.6237    0.0000 C   0  0
   16.1216   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6735   10.0384    0.0000 C   0  0
   13.9495    9.6237    0.0000 C   0  0
   13.2255   10.0384    0.0000 C   0  0
   12.5015   10.0384    0.0000 C   0  0
   11.7775    9.6237    0.0000 C   0  0
   11.0535   10.0384    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055    9.6237    0.0000 C   0  0
    8.8815   10.0384    0.0000 C   0  0
    8.1575    9.6237    0.0000 C   0  0
    7.4335   10.0384    0.0000 C   0  0
    6.7095    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011209

> <Synonyms>
LMGL03011209

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011209

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23907

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5389    7.3681    0.0000 C   0  0
   19.8233    6.9561    0.0000 C   0  0  1  0  0  0
   19.1079    7.3681    0.0000 C   0  0
   18.3923    6.9561    0.0000 O   0  0
   17.6769    7.3681    0.0000 C   0  0
   17.6769    8.1950    0.0000 O   0  0
   19.4098    6.2406    0.0000 O   0  0
   18.6943    5.8271    0.0000 C   0  0
   18.6943    5.0000    0.0000 O   0  0
   17.9790    6.2406    0.0000 C   0  0
   16.9615    6.9561    0.0000 C   0  0
   20.5389    8.1943    0.0000 O   0  0
   21.1231    8.7786    0.0000 C   0  0
   21.1231    9.6048    0.0000 C   0  0
   21.8387    8.3653    0.0000 O   0  0
   17.2580    5.8271    0.0000 C   0  0
   16.5370    6.2406    0.0000 C   0  0
   15.8159    5.8271    0.0000 C   0  0
   15.0948    6.2406    0.0000 C   0  0
   14.3738    5.8271    0.0000 C   0  0
   13.6527    6.2406    0.0000 C   0  0
   12.9317    5.8271    0.0000 C   0  0
   12.2106    6.2406    0.0000 C   0  0
   11.4895    5.8271    0.0000 C   0  0
   10.7685    5.8271    0.0000 C   0  0
   10.0474    6.2406    0.0000 C   0  0
    9.3264    5.8271    0.0000 C   0  0
    8.6053    6.2406    0.0000 C   0  0
    7.8842    5.8271    0.0000 C   0  0
    7.1632    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.2405    7.3681    0.0000 C   0  0
   15.5195    6.9561    0.0000 C   0  0
   14.7984    7.3681    0.0000 C   0  0
   14.0773    6.9561    0.0000 C   0  0
   13.3563    7.3681    0.0000 C   0  0
   12.6352    6.9561    0.0000 C   0  0
   11.9142    7.3681    0.0000 C   0  0
   11.1931    6.9561    0.0000 C   0  0
   10.4720    7.3681    0.0000 C   0  0
    9.7510    6.9561    0.0000 C   0  0
    9.0299    7.3681    0.0000 C   0  0
    8.3089    6.9561    0.0000 C   0  0
    7.5878    7.3681    0.0000 C   0  0
    6.8667    6.9561    0.0000 C   0  0
    6.1457    7.3681    0.0000 C   0  0
   20.4026   10.0179    0.0000 C   0  0
   19.6816    9.6049    0.0000 C   0  0
   18.9605   10.0179    0.0000 C   0  0
   18.2395    9.6049    0.0000 C   0  0
   17.5184   10.0179    0.0000 C   0  0
   16.7973    9.6049    0.0000 C   0  0
   16.0763   10.0179    0.0000 C   0  0
   15.3552    9.6049    0.0000 C   0  0
   14.6342   10.0179    0.0000 C   0  0
   13.9131    9.6049    0.0000 C   0  0
   13.1920   10.0179    0.0000 C   0  0
   12.4710   10.0179    0.0000 C   0  0
   11.7499    9.6049    0.0000 C   0  0
   11.0289   10.0179    0.0000 C   0  0
   10.3078   10.0179    0.0000 C   0  0
    9.5867    9.6049    0.0000 C   0  0
    8.8657   10.0179    0.0000 C   0  0
    8.1446    9.6049    0.0000 C   0  0
    7.4236   10.0179    0.0000 C   0  0
    6.7025    9.6049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011210

> <Synonyms>
LMGL03011210

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011210

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23908

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5387    7.3680    0.0000 C   0  0
   19.8231    6.9560    0.0000 C   0  0  1  0  0  0
   19.1077    7.3680    0.0000 C   0  0
   18.3921    6.9560    0.0000 O   0  0
   17.6768    7.3680    0.0000 C   0  0
   17.6768    8.1950    0.0000 O   0  0
   19.4096    6.2406    0.0000 O   0  0
   18.6941    5.8271    0.0000 C   0  0
   18.6941    5.0000    0.0000 O   0  0
   17.9788    6.2406    0.0000 C   0  0
   16.9613    6.9560    0.0000 C   0  0
   20.5387    8.1943    0.0000 O   0  0
   21.1229    8.7785    0.0000 C   0  0
   21.1229    9.6047    0.0000 C   0  0
   21.8384    8.3653    0.0000 O   0  0
   17.2579    5.8271    0.0000 C   0  0
   16.5368    6.2406    0.0000 C   0  0
   15.8158    5.8271    0.0000 C   0  0
   15.0947    6.2406    0.0000 C   0  0
   14.3737    5.8271    0.0000 C   0  0
   13.6526    6.2406    0.0000 C   0  0
   12.9316    5.8271    0.0000 C   0  0
   12.2105    6.2406    0.0000 C   0  0
   11.4895    5.8271    0.0000 C   0  0
   10.7684    6.2406    0.0000 C   0  0
   10.0474    5.8271    0.0000 C   0  0
    9.3263    6.2406    0.0000 C   0  0
    8.6053    5.8271    0.0000 C   0  0
    7.8842    6.2406    0.0000 C   0  0
    7.1632    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7210    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2404    7.3680    0.0000 C   0  0
   15.5193    6.9560    0.0000 C   0  0
   14.7983    7.3680    0.0000 C   0  0
   14.0772    6.9560    0.0000 C   0  0
   13.3562    7.3680    0.0000 C   0  0
   12.6351    6.9560    0.0000 C   0  0
   11.9141    7.3680    0.0000 C   0  0
   11.1930    7.3680    0.0000 C   0  0
   10.4720    6.9560    0.0000 C   0  0
    9.7509    7.3680    0.0000 C   0  0
    9.0299    6.9560    0.0000 C   0  0
    8.3088    7.3680    0.0000 C   0  0
    7.5878    6.9560    0.0000 C   0  0
    6.8667    7.3680    0.0000 C   0  0
    6.1457    6.9560    0.0000 C   0  0
   20.4024   10.0178    0.0000 C   0  0
   19.6814    9.6048    0.0000 C   0  0
   18.9603   10.0178    0.0000 C   0  0
   18.2393    9.6048    0.0000 C   0  0
   17.5182   10.0178    0.0000 C   0  0
   16.7972    9.6048    0.0000 C   0  0
   16.0761   10.0178    0.0000 C   0  0
   15.3551    9.6048    0.0000 C   0  0
   14.6340   10.0178    0.0000 C   0  0
   13.9130    9.6048    0.0000 C   0  0
   13.1919   10.0178    0.0000 C   0  0
   12.4709   10.0178    0.0000 C   0  0
   11.7498    9.6048    0.0000 C   0  0
   11.0288   10.0178    0.0000 C   0  0
   10.3077   10.0178    0.0000 C   0  0
    9.5867    9.6048    0.0000 C   0  0
    8.8656   10.0178    0.0000 C   0  0
    8.1446    9.6048    0.0000 C   0  0
    7.4235   10.0178    0.0000 C   0  0
    6.7025    9.6048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011211

> <Synonyms>
LMGL03011211

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011211

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23909

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8487    7.3730    0.0000 C   0  0
   19.1316    6.9601    0.0000 C   0  0  1  0  0  0
   18.4148    7.3730    0.0000 C   0  0
   17.6976    6.9601    0.0000 O   0  0
   16.9808    7.3730    0.0000 C   0  0
   16.9808    8.2017    0.0000 O   0  0
   18.7172    6.2432    0.0000 O   0  0
   18.0003    5.8288    0.0000 C   0  0
   18.0003    5.0000    0.0000 O   0  0
   17.2834    6.2432    0.0000 C   0  0
   16.2638    6.9601    0.0000 C   0  0
   19.8487    8.2009    0.0000 O   0  0
   20.4341    8.7864    0.0000 C   0  0
   20.4341    9.6144    0.0000 C   0  0
   21.1512    8.3724    0.0000 O   0  0
   16.5610    5.8288    0.0000 C   0  0
   15.8384    6.2432    0.0000 C   0  0
   15.1159    5.8288    0.0000 C   0  0
   14.3933    6.2432    0.0000 C   0  0
   13.6707    5.8288    0.0000 C   0  0
   12.9482    6.2432    0.0000 C   0  0
   12.2256    5.8288    0.0000 C   0  0
   11.5031    6.2432    0.0000 C   0  0
   10.7805    5.8288    0.0000 C   0  0
   10.0579    6.2432    0.0000 C   0  0
    9.3354    5.8288    0.0000 C   0  0
    8.6128    6.2432    0.0000 C   0  0
    7.8902    5.8288    0.0000 C   0  0
    7.1677    6.2432    0.0000 C   0  0
    6.4451    5.8288    0.0000 C   0  0
    5.7226    6.2432    0.0000 C   0  0
    5.0000    5.8288    0.0000 C   0  0
   15.5414    7.3730    0.0000 C   0  0
   14.8188    6.9601    0.0000 C   0  0
   14.0962    7.3730    0.0000 C   0  0
   13.3737    6.9601    0.0000 C   0  0
   12.6511    7.3730    0.0000 C   0  0
   11.9286    6.9601    0.0000 C   0  0
   11.2060    7.3730    0.0000 C   0  0
   10.4834    7.3730    0.0000 C   0  0
    9.7609    6.9601    0.0000 C   0  0
    9.0383    7.3730    0.0000 C   0  0
    8.3158    7.3730    0.0000 C   0  0
    7.5932    6.9601    0.0000 C   0  0
    6.8706    7.3730    0.0000 C   0  0
    6.1481    6.9601    0.0000 C   0  0
    5.4255    7.3730    0.0000 C   0  0
   19.7122   10.0283    0.0000 C   0  0
   18.9896    9.6145    0.0000 C   0  0
   18.2670   10.0283    0.0000 C   0  0
   17.5445    9.6145    0.0000 C   0  0
   16.8219   10.0283    0.0000 C   0  0
   16.0993    9.6145    0.0000 C   0  0
   15.3768   10.0283    0.0000 C   0  0
   14.6542    9.6145    0.0000 C   0  0
   13.9317   10.0283    0.0000 C   0  0
   13.2091    9.6145    0.0000 C   0  0
   12.4865   10.0283    0.0000 C   0  0
   11.7640   10.0283    0.0000 C   0  0
   11.0414    9.6145    0.0000 C   0  0
   10.3189   10.0283    0.0000 C   0  0
    9.5963   10.0283    0.0000 C   0  0
    8.8737    9.6145    0.0000 C   0  0
    8.1512   10.0283    0.0000 C   0  0
    7.4286    9.6145    0.0000 C   0  0
    6.7060   10.0283    0.0000 C   0  0
    5.9835    9.6145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011212

> <Synonyms>
LMGL03011212

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011212

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23910

> <Molecular_Formula>
C61H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1767    7.3779    0.0000 C   0  0
   19.4581    6.9642    0.0000 C   0  0  1  0  0  0
   18.7398    7.3779    0.0000 C   0  0
   18.0212    6.9642    0.0000 O   0  0
   17.3029    7.3779    0.0000 C   0  0
   17.3029    8.2082    0.0000 O   0  0
   19.0429    6.2457    0.0000 O   0  0
   18.3245    5.8305    0.0000 C   0  0
   18.3245    5.0000    0.0000 O   0  0
   17.6062    6.2457    0.0000 C   0  0
   16.5845    6.9642    0.0000 C   0  0
   20.1767    8.2075    0.0000 O   0  0
   20.7633    8.7942    0.0000 C   0  0
   20.7633    9.6238    0.0000 C   0  0
   21.4818    8.3792    0.0000 O   0  0
   16.8822    5.8305    0.0000 C   0  0
   16.1582    6.2457    0.0000 C   0  0
   15.4342    5.8305    0.0000 C   0  0
   14.7101    6.2457    0.0000 C   0  0
   13.9861    5.8305    0.0000 C   0  0
   13.2621    6.2457    0.0000 C   0  0
   12.5380    5.8305    0.0000 C   0  0
   11.8140    5.8305    0.0000 C   0  0
   11.0900    6.2457    0.0000 C   0  0
   10.3659    5.8305    0.0000 C   0  0
    9.6419    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1938    5.8305    0.0000 C   0  0
    7.4698    5.8305    0.0000 C   0  0
    6.7457    6.2457    0.0000 C   0  0
    6.0217    5.8305    0.0000 C   0  0
   15.8606    7.3779    0.0000 C   0  0
   15.1365    6.9642    0.0000 C   0  0
   14.4125    7.3779    0.0000 C   0  0
   13.6884    6.9642    0.0000 C   0  0
   12.9644    7.3779    0.0000 C   0  0
   12.2404    6.9642    0.0000 C   0  0
   11.5163    7.3779    0.0000 C   0  0
   10.7923    6.9642    0.0000 C   0  0
   10.0683    7.3779    0.0000 C   0  0
    9.3442    6.9642    0.0000 C   0  0
    8.6202    7.3779    0.0000 C   0  0
    7.8961    6.9642    0.0000 C   0  0
    7.1721    7.3779    0.0000 C   0  0
    6.4481    6.9642    0.0000 C   0  0
    5.7240    7.3779    0.0000 C   0  0
    5.0000    6.9642    0.0000 C   0  0
   20.0399   10.0386    0.0000 C   0  0
   19.3158    9.6239    0.0000 C   0  0
   18.5918   10.0386    0.0000 C   0  0
   17.8677    9.6239    0.0000 C   0  0
   17.1437   10.0386    0.0000 C   0  0
   16.4197    9.6239    0.0000 C   0  0
   15.6956   10.0386    0.0000 C   0  0
   14.9716    9.6239    0.0000 C   0  0
   14.2476   10.0386    0.0000 C   0  0
   13.5235    9.6239    0.0000 C   0  0
   12.7995   10.0386    0.0000 C   0  0
   12.0754   10.0386    0.0000 C   0  0
   11.3514    9.6239    0.0000 C   0  0
   10.6274   10.0386    0.0000 C   0  0
    9.9033   10.0386    0.0000 C   0  0
    9.1793    9.6239    0.0000 C   0  0
    8.4553   10.0386    0.0000 C   0  0
    7.7312    9.6239    0.0000 C   0  0
    7.0072   10.0386    0.0000 C   0  0
    6.2832    9.6239    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011213

> <Synonyms>
LMGL03011213

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011213

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23911

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1765    7.3778    0.0000 C   0  0
   19.4579    6.9641    0.0000 C   0  0  1  0  0  0
   18.7396    7.3778    0.0000 C   0  0
   18.0210    6.9641    0.0000 O   0  0
   17.3027    7.3778    0.0000 C   0  0
   17.3027    8.2081    0.0000 O   0  0
   19.0427    6.2457    0.0000 O   0  0
   18.3243    5.8305    0.0000 C   0  0
   18.3243    5.0000    0.0000 O   0  0
   17.6060    6.2457    0.0000 C   0  0
   16.5843    6.9641    0.0000 C   0  0
   20.1765    8.2074    0.0000 O   0  0
   20.7631    8.7941    0.0000 C   0  0
   20.7631    9.6237    0.0000 C   0  0
   21.4816    8.3792    0.0000 O   0  0
   16.8821    5.8305    0.0000 C   0  0
   16.1581    6.2457    0.0000 C   0  0
   15.4340    5.8305    0.0000 C   0  0
   14.7100    6.2457    0.0000 C   0  0
   13.9860    5.8305    0.0000 C   0  0
   13.2620    6.2457    0.0000 C   0  0
   12.5379    5.8305    0.0000 C   0  0
   11.8139    5.8305    0.0000 C   0  0
   11.0899    6.2457    0.0000 C   0  0
   10.3658    5.8305    0.0000 C   0  0
    9.6418    5.8305    0.0000 C   0  0
    8.9178    6.2457    0.0000 C   0  0
    8.1938    5.8305    0.0000 C   0  0
    7.4697    6.2457    0.0000 C   0  0
    6.7457    5.8305    0.0000 C   0  0
    6.0217    6.2457    0.0000 C   0  0
   15.8604    7.3778    0.0000 C   0  0
   15.1364    6.9641    0.0000 C   0  0
   14.4124    7.3778    0.0000 C   0  0
   13.6883    6.9641    0.0000 C   0  0
   12.9643    7.3778    0.0000 C   0  0
   12.2403    6.9641    0.0000 C   0  0
   11.5162    7.3778    0.0000 C   0  0
   10.7922    7.3778    0.0000 C   0  0
   10.0682    6.9641    0.0000 C   0  0
    9.3442    7.3778    0.0000 C   0  0
    8.6201    6.9641    0.0000 C   0  0
    7.8961    7.3778    0.0000 C   0  0
    7.1721    6.9641    0.0000 C   0  0
    6.4481    7.3778    0.0000 C   0  0
    5.7240    6.9641    0.0000 C   0  0
    5.0000    7.3778    0.0000 C   0  0
   20.0396   10.0385    0.0000 C   0  0
   19.3156    9.6238    0.0000 C   0  0
   18.5916   10.0385    0.0000 C   0  0
   17.8676    9.6238    0.0000 C   0  0
   17.1435   10.0385    0.0000 C   0  0
   16.4195    9.6238    0.0000 C   0  0
   15.6955   10.0385    0.0000 C   0  0
   14.9715    9.6238    0.0000 C   0  0
   14.2474   10.0385    0.0000 C   0  0
   13.5234    9.6238    0.0000 C   0  0
   12.7994   10.0385    0.0000 C   0  0
   12.0754   10.0385    0.0000 C   0  0
   11.3513    9.6238    0.0000 C   0  0
   10.6273   10.0385    0.0000 C   0  0
    9.9033   10.0385    0.0000 C   0  0
    9.1792    9.6238    0.0000 C   0  0
    8.4552   10.0385    0.0000 C   0  0
    7.7312    9.6238    0.0000 C   0  0
    7.0072   10.0385    0.0000 C   0  0
    6.2831    9.6238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011214

> <Synonyms>
LMGL03011214

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011214

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23912

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6338    7.3825    0.0000 C   0  0
   19.9138    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3825    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6338    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1565    6.2482    0.0000 C   0  0
   14.4310    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9801    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3092    7.3825    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9564    7.3825    0.0000 C   0  0
   11.2309    6.9680    0.0000 C   0  0
   10.5055    7.3825    0.0000 C   0  0
    9.7800    6.9680    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
   20.4967   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3203    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8694   10.0485    0.0000 C   0  0
   16.1439    9.6330    0.0000 C   0  0
   15.4184   10.0485    0.0000 C   0  0
   14.6930   10.0485    0.0000 C   0  0
   13.9675    9.6330    0.0000 C   0  0
   13.2421   10.0485    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911    9.6330    0.0000 C   0  0
   11.0657   10.0485    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
    7.4384   10.0485    0.0000 C   0  0
    6.7129    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011215

> <Synonyms>
LMGL03011215

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011215

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23913

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6336    7.3825    0.0000 C   0  0
   19.9136    6.9680    0.0000 C   0  0  1  0  0  0
   19.1939    7.3825    0.0000 C   0  0
   18.4739    6.9680    0.0000 O   0  0
   17.7542    7.3825    0.0000 C   0  0
   17.7542    8.2145    0.0000 O   0  0
   19.4976    6.2482    0.0000 O   0  0
   18.7778    5.8322    0.0000 C   0  0
   18.7778    5.0000    0.0000 O   0  0
   18.0580    6.2482    0.0000 C   0  0
   17.0343    6.9680    0.0000 C   0  0
   20.6336    8.2138    0.0000 O   0  0
   21.2213    8.8016    0.0000 C   0  0
   21.2213    9.6328    0.0000 C   0  0
   21.9412    8.3858    0.0000 O   0  0
   17.3327    5.8322    0.0000 C   0  0
   16.6072    6.2482    0.0000 C   0  0
   15.8818    5.8322    0.0000 C   0  0
   15.1563    6.2482    0.0000 C   0  0
   14.4309    5.8322    0.0000 C   0  0
   13.7054    6.2482    0.0000 C   0  0
   12.9800    5.8322    0.0000 C   0  0
   12.2545    6.2482    0.0000 C   0  0
   11.5291    5.8322    0.0000 C   0  0
   10.8036    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3527    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3090    7.3825    0.0000 C   0  0
   15.5835    6.9680    0.0000 C   0  0
   14.8581    7.3825    0.0000 C   0  0
   14.1326    6.9680    0.0000 C   0  0
   13.4072    7.3825    0.0000 C   0  0
   12.6817    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2308    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7799    7.3825    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3290    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
   20.4965   10.0484    0.0000 C   0  0
   19.7710    9.6329    0.0000 C   0  0
   19.0456   10.0484    0.0000 C   0  0
   18.3201    9.6329    0.0000 C   0  0
   17.5947   10.0484    0.0000 C   0  0
   16.8692   10.0484    0.0000 C   0  0
   16.1438    9.6329    0.0000 C   0  0
   15.4183   10.0484    0.0000 C   0  0
   14.6929   10.0484    0.0000 C   0  0
   13.9674    9.6329    0.0000 C   0  0
   13.2419   10.0484    0.0000 C   0  0
   12.5165   10.0484    0.0000 C   0  0
   11.7910    9.6329    0.0000 C   0  0
   11.0656   10.0484    0.0000 C   0  0
   10.3401   10.0484    0.0000 C   0  0
    9.6147    9.6329    0.0000 C   0  0
    8.8892   10.0484    0.0000 C   0  0
    8.1638    9.6329    0.0000 C   0  0
    7.4383   10.0484    0.0000 C   0  0
    6.7129    9.6329    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011216

> <Synonyms>
LMGL03011216

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011216

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23914

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5694    7.3727    0.0000 C   0  0
   19.8523    6.9599    0.0000 C   0  0  1  0  0  0
   19.1356    7.3727    0.0000 C   0  0
   18.4185    6.9599    0.0000 O   0  0
   17.7018    7.3727    0.0000 C   0  0
   17.7018    8.2013    0.0000 O   0  0
   19.4380    6.2431    0.0000 O   0  0
   18.7211    5.8287    0.0000 C   0  0
   18.7211    5.0000    0.0000 O   0  0
   18.0044    6.2431    0.0000 C   0  0
   16.9849    6.9599    0.0000 C   0  0
   20.5694    8.2006    0.0000 O   0  0
   21.1547    8.7860    0.0000 C   0  0
   21.1547    9.6138    0.0000 C   0  0
   21.8716    8.3719    0.0000 O   0  0
   17.2820    5.8287    0.0000 C   0  0
   16.5596    6.2431    0.0000 C   0  0
   15.8371    5.8287    0.0000 C   0  0
   15.1146    6.2431    0.0000 C   0  0
   14.3921    5.8287    0.0000 C   0  0
   13.6697    6.2431    0.0000 C   0  0
   12.9472    5.8287    0.0000 C   0  0
   12.2247    6.2431    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7798    6.2431    0.0000 C   0  0
   10.0573    5.8287    0.0000 C   0  0
    9.3348    6.2431    0.0000 C   0  0
    8.6124    5.8287    0.0000 C   0  0
    7.8899    6.2431    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4449    6.2431    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2431    0.0000 C   0  0
   16.2625    7.3727    0.0000 C   0  0
   15.5401    6.9599    0.0000 C   0  0
   14.8176    7.3727    0.0000 C   0  0
   14.0951    6.9599    0.0000 C   0  0
   13.3726    7.3727    0.0000 C   0  0
   12.6502    6.9599    0.0000 C   0  0
   11.9277    7.3727    0.0000 C   0  0
   11.2052    6.9599    0.0000 C   0  0
   10.4828    7.3727    0.0000 C   0  0
    9.7603    6.9599    0.0000 C   0  0
    9.0378    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5929    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
   20.4328   10.0277    0.0000 C   0  0
   19.7103    9.6139    0.0000 C   0  0
   18.9879   10.0277    0.0000 C   0  0
   18.2654    9.6139    0.0000 C   0  0
   17.5429   10.0277    0.0000 C   0  0
   16.8204   10.0277    0.0000 C   0  0
   16.0980    9.6139    0.0000 C   0  0
   15.3755   10.0277    0.0000 C   0  0
   14.6530   10.0277    0.0000 C   0  0
   13.9306    9.6139    0.0000 C   0  0
   13.2081   10.0277    0.0000 C   0  0
   12.4856   10.0277    0.0000 C   0  0
   11.7631    9.6139    0.0000 C   0  0
   11.0407   10.0277    0.0000 C   0  0
   10.3182   10.0277    0.0000 C   0  0
    9.5957    9.6139    0.0000 C   0  0
    8.8733   10.0277    0.0000 C   0  0
    8.1508    9.6139    0.0000 C   0  0
    7.4283   10.0277    0.0000 C   0  0
    6.7058    9.6139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011217

> <Synonyms>
LMGL03011217

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011217

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23915

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8785    7.3778    0.0000 C   0  0
   19.1599    6.9641    0.0000 C   0  0  1  0  0  0
   18.4417    7.3778    0.0000 C   0  0
   17.7231    6.9641    0.0000 O   0  0
   17.0048    7.3778    0.0000 C   0  0
   17.0048    8.2081    0.0000 O   0  0
   18.7447    6.2457    0.0000 O   0  0
   18.0264    5.8305    0.0000 C   0  0
   18.0264    5.0000    0.0000 O   0  0
   17.3081    6.2457    0.0000 C   0  0
   16.2864    6.9641    0.0000 C   0  0
   19.8785    8.2074    0.0000 O   0  0
   20.4651    8.7940    0.0000 C   0  0
   20.4651    9.6236    0.0000 C   0  0
   21.1835    8.3791    0.0000 O   0  0
   16.5842    5.8305    0.0000 C   0  0
   15.8602    6.2457    0.0000 C   0  0
   15.1361    5.8305    0.0000 C   0  0
   14.4121    6.2457    0.0000 C   0  0
   13.6881    5.8305    0.0000 C   0  0
   12.9641    6.2457    0.0000 C   0  0
   12.2401    5.8305    0.0000 C   0  0
   11.5161    6.2457    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8960    5.8305    0.0000 C   0  0
    7.1720    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   15.5625    7.3778    0.0000 C   0  0
   14.8385    6.9641    0.0000 C   0  0
   14.1145    7.3778    0.0000 C   0  0
   13.3905    6.9641    0.0000 C   0  0
   12.6665    7.3778    0.0000 C   0  0
   11.9425    6.9641    0.0000 C   0  0
   11.2184    7.3778    0.0000 C   0  0
   10.4944    7.3778    0.0000 C   0  0
    9.7704    6.9641    0.0000 C   0  0
    9.0464    7.3778    0.0000 C   0  0
    8.3224    6.9641    0.0000 C   0  0
    7.5984    7.3778    0.0000 C   0  0
    6.8744    6.9641    0.0000 C   0  0
    6.1504    7.3778    0.0000 C   0  0
    5.4264    6.9641    0.0000 C   0  0
   19.7417   10.0384    0.0000 C   0  0
   19.0177    9.6237    0.0000 C   0  0
   18.2936   10.0384    0.0000 C   0  0
   17.5696    9.6237    0.0000 C   0  0
   16.8456   10.0384    0.0000 C   0  0
   16.1216   10.0384    0.0000 C   0  0
   15.3976    9.6237    0.0000 C   0  0
   14.6736   10.0384    0.0000 C   0  0
   13.9496   10.0384    0.0000 C   0  0
   13.2256    9.6237    0.0000 C   0  0
   12.5016   10.0384    0.0000 C   0  0
   11.7775   10.0384    0.0000 C   0  0
   11.0535    9.6237    0.0000 C   0  0
   10.3295   10.0384    0.0000 C   0  0
    9.6055   10.0384    0.0000 C   0  0
    8.8815    9.6237    0.0000 C   0  0
    8.1575   10.0384    0.0000 C   0  0
    7.4335    9.6237    0.0000 C   0  0
    6.7095   10.0384    0.0000 C   0  0
    5.9855    9.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011218

> <Synonyms>
LMGL03011218

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011218

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23916

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5729    7.3976    0.0000 C   0  0
   18.8484    6.9805    0.0000 C   0  0  1  0  0  0
   18.1241    7.3976    0.0000 C   0  0
   17.3995    6.9805    0.0000 O   0  0
   16.6752    7.3976    0.0000 C   0  0
   16.6752    8.2349    0.0000 O   0  0
   18.4297    6.2561    0.0000 O   0  0
   17.7053    5.8374    0.0000 C   0  0
   17.7053    5.0000    0.0000 O   0  0
   16.9810    6.2561    0.0000 C   0  0
   15.9508    6.9805    0.0000 C   0  0
   19.5729    8.2342    0.0000 O   0  0
   20.1644    8.8257    0.0000 C   0  0
   20.1644    9.6623    0.0000 C   0  0
   20.8889    8.4074    0.0000 O   0  0
   16.2511    5.8374    0.0000 C   0  0
   15.5210    6.2561    0.0000 C   0  0
   14.7909    5.8374    0.0000 C   0  0
   14.0609    6.2561    0.0000 C   0  0
   13.3308    5.8374    0.0000 C   0  0
   12.6008    6.2561    0.0000 C   0  0
   11.8707    5.8374    0.0000 C   0  0
   11.1406    5.8374    0.0000 C   0  0
   10.4106    6.2561    0.0000 C   0  0
    9.6805    5.8374    0.0000 C   0  0
    8.9504    5.8374    0.0000 C   0  0
    8.2204    6.2561    0.0000 C   0  0
    7.4903    5.8374    0.0000 C   0  0
    6.7603    5.8374    0.0000 C   0  0
    6.0302    6.2561    0.0000 C   0  0
    5.3001    5.8374    0.0000 C   0  0
   15.2209    7.3976    0.0000 C   0  0
   14.4908    6.9805    0.0000 C   0  0
   13.7607    7.3976    0.0000 C   0  0
   13.0307    6.9805    0.0000 C   0  0
   12.3006    7.3976    0.0000 C   0  0
   11.5706    6.9805    0.0000 C   0  0
   10.8405    7.3976    0.0000 C   0  0
   10.1104    7.3976    0.0000 C   0  0
    9.3804    6.9805    0.0000 C   0  0
    8.6503    7.3976    0.0000 C   0  0
    7.9202    7.3976    0.0000 C   0  0
    7.1902    6.9805    0.0000 C   0  0
    6.4601    7.3976    0.0000 C   0  0
    5.7301    6.9805    0.0000 C   0  0
    5.0000    7.3976    0.0000 C   0  0
   19.4349   10.0805    0.0000 C   0  0
   18.7049    9.6624    0.0000 C   0  0
   17.9748   10.0805    0.0000 C   0  0
   17.2448    9.6624    0.0000 C   0  0
   16.5147   10.0805    0.0000 C   0  0
   15.7846   10.0805    0.0000 C   0  0
   15.0546    9.6624    0.0000 C   0  0
   14.3245   10.0805    0.0000 C   0  0
   13.5944   10.0805    0.0000 C   0  0
   12.8644    9.6624    0.0000 C   0  0
   12.1343   10.0805    0.0000 C   0  0
   11.4043   10.0805    0.0000 C   0  0
   10.6742    9.6624    0.0000 C   0  0
    9.9441   10.0805    0.0000 C   0  0
    9.2141   10.0805    0.0000 C   0  0
    8.4840    9.6624    0.0000 C   0  0
    7.7540   10.0805    0.0000 C   0  0
    7.0239    9.6624    0.0000 C   0  0
    6.2938   10.0805    0.0000 C   0  0
    5.5638    9.6624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011219

> <Synonyms>
LMGL03011219

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011219

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23917

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2070    7.3826    0.0000 C   0  0
   19.4870    6.9681    0.0000 C   0  0  1  0  0  0
   18.7672    7.3826    0.0000 C   0  0
   18.0472    6.9681    0.0000 O   0  0
   17.3274    7.3826    0.0000 C   0  0
   17.3274    8.2146    0.0000 O   0  0
   19.0709    6.2482    0.0000 O   0  0
   18.3511    5.8322    0.0000 C   0  0
   18.3511    5.0000    0.0000 O   0  0
   17.6313    6.2482    0.0000 C   0  0
   16.6076    6.9681    0.0000 C   0  0
   20.2070    8.2139    0.0000 O   0  0
   20.7948    8.8017    0.0000 C   0  0
   20.7948    9.6330    0.0000 C   0  0
   21.5147    8.3860    0.0000 O   0  0
   16.9060    5.8322    0.0000 C   0  0
   16.1805    6.2482    0.0000 C   0  0
   15.4550    5.8322    0.0000 C   0  0
   14.7295    6.2482    0.0000 C   0  0
   14.0040    5.8322    0.0000 C   0  0
   13.2786    6.2482    0.0000 C   0  0
   12.5531    5.8322    0.0000 C   0  0
   11.8276    5.8322    0.0000 C   0  0
   11.1021    6.2482    0.0000 C   0  0
   10.3766    5.8322    0.0000 C   0  0
    9.6511    5.8322    0.0000 C   0  0
    8.9257    6.2482    0.0000 C   0  0
    8.2002    5.8322    0.0000 C   0  0
    7.4747    6.2482    0.0000 C   0  0
    6.7492    5.8322    0.0000 C   0  0
    6.0237    6.2482    0.0000 C   0  0
   15.8822    7.3826    0.0000 C   0  0
   15.1567    6.9681    0.0000 C   0  0
   14.4313    7.3826    0.0000 C   0  0
   13.7058    6.9681    0.0000 C   0  0
   12.9803    7.3826    0.0000 C   0  0
   12.2548    6.9681    0.0000 C   0  0
   11.5293    7.3826    0.0000 C   0  0
   10.8039    6.9681    0.0000 C   0  0
   10.0784    7.3826    0.0000 C   0  0
    9.3529    6.9681    0.0000 C   0  0
    8.6274    7.3826    0.0000 C   0  0
    7.9019    6.9681    0.0000 C   0  0
    7.1764    7.3826    0.0000 C   0  0
    6.4510    6.9681    0.0000 C   0  0
    5.7255    7.3826    0.0000 C   0  0
    5.0000    6.9681    0.0000 C   0  0
   20.0699   10.0486    0.0000 C   0  0
   19.3444    9.6331    0.0000 C   0  0
   18.6189   10.0486    0.0000 C   0  0
   17.8934    9.6331    0.0000 C   0  0
   17.1679   10.0486    0.0000 C   0  0
   16.4425   10.0486    0.0000 C   0  0
   15.7170    9.6331    0.0000 C   0  0
   14.9915   10.0486    0.0000 C   0  0
   14.2660   10.0486    0.0000 C   0  0
   13.5405    9.6331    0.0000 C   0  0
   12.8151   10.0486    0.0000 C   0  0
   12.0896   10.0486    0.0000 C   0  0
   11.3641    9.6331    0.0000 C   0  0
   10.6386   10.0486    0.0000 C   0  0
    9.9131   10.0486    0.0000 C   0  0
    9.1876    9.6331    0.0000 C   0  0
    8.4622   10.0486    0.0000 C   0  0
    7.7367    9.6331    0.0000 C   0  0
    7.0112   10.0486    0.0000 C   0  0
    6.2857    9.6331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011220

> <Synonyms>
LMGL03011220

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011220

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23918

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6337    7.3825    0.0000 C   0  0
   19.9137    6.9680    0.0000 C   0  0  1  0  0  0
   19.1940    7.3825    0.0000 C   0  0
   18.4740    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4977    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6337    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9414    8.3859    0.0000 O   0  0
   17.3328    5.8322    0.0000 C   0  0
   16.6073    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1564    6.2482    0.0000 C   0  0
   14.4310    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9800    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5291    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3091    7.3825    0.0000 C   0  0
   15.5836    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1327    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2309    6.9680    0.0000 C   0  0
   10.5054    7.3825    0.0000 C   0  0
    9.7800    6.9680    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
   20.4966   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0457   10.0485    0.0000 C   0  0
   18.3202    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8693   10.0485    0.0000 C   0  0
   16.1439    9.6330    0.0000 C   0  0
   15.4184   10.0485    0.0000 C   0  0
   14.6929   10.0485    0.0000 C   0  0
   13.9675    9.6330    0.0000 C   0  0
   13.2420   10.0485    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911    9.6330    0.0000 C   0  0
   11.0656   10.0485    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
    7.4383    9.6330    0.0000 C   0  0
    6.7129   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011222

> <Synonyms>
LMGL03011222

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011222

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23919

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6335    7.3825    0.0000 C   0  0
   19.9135    6.9680    0.0000 C   0  0  1  0  0  0
   19.1938    7.3825    0.0000 C   0  0
   18.4738    6.9680    0.0000 O   0  0
   17.7541    7.3825    0.0000 C   0  0
   17.7541    8.2144    0.0000 O   0  0
   19.4975    6.2482    0.0000 O   0  0
   18.7777    5.8322    0.0000 C   0  0
   18.7777    5.0000    0.0000 O   0  0
   18.0580    6.2482    0.0000 C   0  0
   17.0343    6.9680    0.0000 C   0  0
   20.6335    8.2137    0.0000 O   0  0
   21.2212    8.8016    0.0000 C   0  0
   21.2212    9.6328    0.0000 C   0  0
   21.9412    8.3858    0.0000 O   0  0
   17.3326    5.8322    0.0000 C   0  0
   16.6072    6.2482    0.0000 C   0  0
   15.8817    5.8322    0.0000 C   0  0
   15.1563    6.2482    0.0000 C   0  0
   14.4308    5.8322    0.0000 C   0  0
   13.7054    6.2482    0.0000 C   0  0
   12.9799    5.8322    0.0000 C   0  0
   12.2545    6.2482    0.0000 C   0  0
   11.5290    5.8322    0.0000 C   0  0
   10.8036    6.2482    0.0000 C   0  0
   10.0781    5.8322    0.0000 C   0  0
    9.3527    6.2482    0.0000 C   0  0
    8.6272    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1763    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7254    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3089    7.3825    0.0000 C   0  0
   15.5835    6.9680    0.0000 C   0  0
   14.8580    7.3825    0.0000 C   0  0
   14.1326    6.9680    0.0000 C   0  0
   13.4071    7.3825    0.0000 C   0  0
   12.6817    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2308    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7799    7.3825    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3290    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
   20.4964   10.0484    0.0000 C   0  0
   19.7710    9.6329    0.0000 C   0  0
   19.0455   10.0484    0.0000 C   0  0
   18.3201    9.6329    0.0000 C   0  0
   17.5946   10.0484    0.0000 C   0  0
   16.8692   10.0484    0.0000 C   0  0
   16.1437    9.6329    0.0000 C   0  0
   15.4183   10.0484    0.0000 C   0  0
   14.6928   10.0484    0.0000 C   0  0
   13.9674    9.6329    0.0000 C   0  0
   13.2419   10.0484    0.0000 C   0  0
   12.5165   10.0484    0.0000 C   0  0
   11.7910    9.6329    0.0000 C   0  0
   11.0656   10.0484    0.0000 C   0  0
   10.3401   10.0484    0.0000 C   0  0
    9.6147    9.6329    0.0000 C   0  0
    8.8892   10.0484    0.0000 C   0  0
    8.1638   10.0484    0.0000 C   0  0
    7.4383    9.6329    0.0000 C   0  0
    6.7129   10.0484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011223

> <Synonyms>
LMGL03011223

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011223

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23920

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.8787    7.3778    0.0000 C   0  0
   19.1601    6.9641    0.0000 C   0  0  1  0  0  0
   18.4418    7.3778    0.0000 C   0  0
   17.7232    6.9641    0.0000 O   0  0
   17.0049    7.3778    0.0000 C   0  0
   17.0049    8.2081    0.0000 O   0  0
   18.7449    6.2457    0.0000 O   0  0
   18.0265    5.8305    0.0000 C   0  0
   18.0265    5.0000    0.0000 O   0  0
   17.3082    6.2457    0.0000 C   0  0
   16.2865    6.9641    0.0000 C   0  0
   19.8787    8.2074    0.0000 O   0  0
   20.4652    8.7941    0.0000 C   0  0
   20.4652    9.6237    0.0000 C   0  0
   21.1837    8.3791    0.0000 O   0  0
   16.5843    5.8305    0.0000 C   0  0
   15.8603    6.2457    0.0000 C   0  0
   15.1362    5.8305    0.0000 C   0  0
   14.4122    6.2457    0.0000 C   0  0
   13.6882    5.8305    0.0000 C   0  0
   12.9642    6.2457    0.0000 C   0  0
   12.2402    5.8305    0.0000 C   0  0
   11.5162    6.2457    0.0000 C   0  0
   10.7921    5.8305    0.0000 C   0  0
   10.0681    6.2457    0.0000 C   0  0
    9.3441    5.8305    0.0000 C   0  0
    8.6201    6.2457    0.0000 C   0  0
    7.8961    5.8305    0.0000 C   0  0
    7.1721    6.2457    0.0000 C   0  0
    6.4480    5.8305    0.0000 C   0  0
    5.7240    6.2457    0.0000 C   0  0
    5.0000    5.8305    0.0000 C   0  0
   15.5626    7.3778    0.0000 C   0  0
   14.8386    6.9641    0.0000 C   0  0
   14.1146    7.3778    0.0000 C   0  0
   13.3906    6.9641    0.0000 C   0  0
   12.6665    7.3778    0.0000 C   0  0
   11.9425    6.9641    0.0000 C   0  0
   11.2185    7.3778    0.0000 C   0  0
   10.4945    6.9641    0.0000 C   0  0
    9.7705    7.3778    0.0000 C   0  0
    9.0465    6.9641    0.0000 C   0  0
    8.3224    7.3778    0.0000 C   0  0
    7.5984    6.9641    0.0000 C   0  0
    6.8744    7.3778    0.0000 C   0  0
    6.1504    6.9641    0.0000 C   0  0
    5.4264    7.3778    0.0000 C   0  0
   19.7418   10.0385    0.0000 C   0  0
   19.0178    9.6238    0.0000 C   0  0
   18.2938   10.0385    0.0000 C   0  0
   17.5697    9.6238    0.0000 C   0  0
   16.8457   10.0385    0.0000 C   0  0
   16.1217   10.0385    0.0000 C   0  0
   15.3977    9.6238    0.0000 C   0  0
   14.6737   10.0385    0.0000 C   0  0
   13.9497   10.0385    0.0000 C   0  0
   13.2256    9.6238    0.0000 C   0  0
   12.5016   10.0385    0.0000 C   0  0
   11.7776   10.0385    0.0000 C   0  0
   11.0536    9.6238    0.0000 C   0  0
   10.3296   10.0385    0.0000 C   0  0
    9.6056   10.0385    0.0000 C   0  0
    8.8815    9.6238    0.0000 C   0  0
    8.1575   10.0385    0.0000 C   0  0
    7.4335   10.0385    0.0000 C   0  0
    6.7095    9.6238    0.0000 C   0  0
    5.9855   10.0385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011224

> <Synonyms>
LMGL03011224

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011224

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23921

> <Molecular_Formula>
C61H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.81459

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5731    7.3977    0.0000 C   0  0
   18.8485    6.9805    0.0000 C   0  0  1  0  0  0
   18.1242    7.3977    0.0000 C   0  0
   17.3996    6.9805    0.0000 O   0  0
   16.6753    7.3977    0.0000 C   0  0
   16.6753    8.2349    0.0000 O   0  0
   18.4298    6.2561    0.0000 O   0  0
   17.7054    5.8374    0.0000 C   0  0
   17.7054    5.0000    0.0000 O   0  0
   16.9811    6.2561    0.0000 C   0  0
   15.9509    6.9805    0.0000 C   0  0
   19.5731    8.2342    0.0000 O   0  0
   20.1645    8.8258    0.0000 C   0  0
   20.1645    9.6623    0.0000 C   0  0
   20.8890    8.4074    0.0000 O   0  0
   16.2512    5.8374    0.0000 C   0  0
   15.5211    6.2561    0.0000 C   0  0
   14.7910    5.8374    0.0000 C   0  0
   14.0610    6.2561    0.0000 C   0  0
   13.3309    5.8374    0.0000 C   0  0
   12.6008    6.2561    0.0000 C   0  0
   11.8708    5.8374    0.0000 C   0  0
   11.1407    5.8374    0.0000 C   0  0
   10.4106    6.2561    0.0000 C   0  0
    9.6805    5.8374    0.0000 C   0  0
    8.9505    5.8374    0.0000 C   0  0
    8.2204    6.2561    0.0000 C   0  0
    7.4903    5.8374    0.0000 C   0  0
    6.7603    5.8374    0.0000 C   0  0
    6.0302    6.2561    0.0000 C   0  0
    5.3001    5.8374    0.0000 C   0  0
   15.2210    7.3977    0.0000 C   0  0
   14.4909    6.9805    0.0000 C   0  0
   13.7608    7.3977    0.0000 C   0  0
   13.0308    6.9805    0.0000 C   0  0
   12.3007    7.3977    0.0000 C   0  0
   11.5706    6.9805    0.0000 C   0  0
   10.8405    7.3977    0.0000 C   0  0
   10.1105    7.3977    0.0000 C   0  0
    9.3804    6.9805    0.0000 C   0  0
    8.6503    7.3977    0.0000 C   0  0
    7.9203    6.9805    0.0000 C   0  0
    7.1902    7.3977    0.0000 C   0  0
    6.4601    6.9805    0.0000 C   0  0
    5.7301    7.3977    0.0000 C   0  0
    5.0000    6.9805    0.0000 C   0  0
   19.4351   10.0806    0.0000 C   0  0
   18.7050    9.6624    0.0000 C   0  0
   17.9749   10.0806    0.0000 C   0  0
   17.2449    9.6624    0.0000 C   0  0
   16.5148   10.0806    0.0000 C   0  0
   15.7847   10.0806    0.0000 C   0  0
   15.0547    9.6624    0.0000 C   0  0
   14.3246   10.0806    0.0000 C   0  0
   13.5945   10.0806    0.0000 C   0  0
   12.8645    9.6624    0.0000 C   0  0
   12.1344   10.0806    0.0000 C   0  0
   11.4043   10.0806    0.0000 C   0  0
   10.6743    9.6624    0.0000 C   0  0
    9.9442   10.0806    0.0000 C   0  0
    9.2141   10.0806    0.0000 C   0  0
    8.4840    9.6624    0.0000 C   0  0
    7.7540   10.0806    0.0000 C   0  0
    7.0239   10.0806    0.0000 C   0  0
    6.2938    9.6624    0.0000 C   0  0
    5.5638   10.0806    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011225

> <Synonyms>
LMGL03011225

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011225

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23922

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5729    7.3976    0.0000 C   0  0
   18.8483    6.9805    0.0000 C   0  0  1  0  0  0
   18.1240    7.3976    0.0000 C   0  0
   17.3994    6.9805    0.0000 O   0  0
   16.6751    7.3976    0.0000 C   0  0
   16.6751    8.2349    0.0000 O   0  0
   18.4296    6.2561    0.0000 O   0  0
   17.7052    5.8374    0.0000 C   0  0
   17.7052    5.0000    0.0000 O   0  0
   16.9810    6.2561    0.0000 C   0  0
   15.9508    6.9805    0.0000 C   0  0
   19.5729    8.2342    0.0000 O   0  0
   20.1643    8.8257    0.0000 C   0  0
   20.1643    9.6622    0.0000 C   0  0
   20.8888    8.4073    0.0000 O   0  0
   16.2510    5.8374    0.0000 C   0  0
   15.5209    6.2561    0.0000 C   0  0
   14.7909    5.8374    0.0000 C   0  0
   14.0608    6.2561    0.0000 C   0  0
   13.3308    5.8374    0.0000 C   0  0
   12.6007    6.2561    0.0000 C   0  0
   11.8707    5.8374    0.0000 C   0  0
   11.1406    5.8374    0.0000 C   0  0
   10.4105    6.2561    0.0000 C   0  0
    9.6805    5.8374    0.0000 C   0  0
    8.9504    5.8374    0.0000 C   0  0
    8.2204    6.2561    0.0000 C   0  0
    7.4903    5.8374    0.0000 C   0  0
    6.7603    6.2561    0.0000 C   0  0
    6.0302    5.8374    0.0000 C   0  0
    5.3001    6.2561    0.0000 C   0  0
   15.2208    7.3976    0.0000 C   0  0
   14.4908    6.9805    0.0000 C   0  0
   13.7607    7.3976    0.0000 C   0  0
   13.0306    6.9805    0.0000 C   0  0
   12.3006    7.3976    0.0000 C   0  0
   11.5705    6.9805    0.0000 C   0  0
   10.8405    7.3976    0.0000 C   0  0
   10.1104    7.3976    0.0000 C   0  0
    9.3803    6.9805    0.0000 C   0  0
    8.6503    7.3976    0.0000 C   0  0
    7.9202    7.3976    0.0000 C   0  0
    7.1902    6.9805    0.0000 C   0  0
    6.4601    7.3976    0.0000 C   0  0
    5.7301    6.9805    0.0000 C   0  0
    5.0000    7.3976    0.0000 C   0  0
   19.4349   10.0805    0.0000 C   0  0
   18.7048    9.6623    0.0000 C   0  0
   17.9748   10.0805    0.0000 C   0  0
   17.2447    9.6623    0.0000 C   0  0
   16.5146   10.0805    0.0000 C   0  0
   15.7846   10.0805    0.0000 C   0  0
   15.0545    9.6623    0.0000 C   0  0
   14.3245   10.0805    0.0000 C   0  0
   13.5944   10.0805    0.0000 C   0  0
   12.8643    9.6623    0.0000 C   0  0
   12.1343   10.0805    0.0000 C   0  0
   11.4042   10.0805    0.0000 C   0  0
   10.6742    9.6623    0.0000 C   0  0
    9.9441   10.0805    0.0000 C   0  0
    9.2141   10.0805    0.0000 C   0  0
    8.4840    9.6623    0.0000 C   0  0
    7.7539   10.0805    0.0000 C   0  0
    7.0239   10.0805    0.0000 C   0  0
    6.2938    9.6623    0.0000 C   0  0
    5.5638   10.0805    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011226

> <Synonyms>
LMGL03011226

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011226

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23923

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2069    7.3826    0.0000 C   0  0
   19.4869    6.9681    0.0000 C   0  0  1  0  0  0
   18.7672    7.3826    0.0000 C   0  0
   18.0471    6.9681    0.0000 O   0  0
   17.3274    7.3826    0.0000 C   0  0
   17.3274    8.2146    0.0000 O   0  0
   19.0709    6.2482    0.0000 O   0  0
   18.3510    5.8322    0.0000 C   0  0
   18.3510    5.0000    0.0000 O   0  0
   17.6313    6.2482    0.0000 C   0  0
   16.6076    6.9681    0.0000 C   0  0
   20.2069    8.2139    0.0000 O   0  0
   20.7947    8.8017    0.0000 C   0  0
   20.7947    9.6330    0.0000 C   0  0
   21.5146    8.3860    0.0000 O   0  0
   16.9059    5.8322    0.0000 C   0  0
   16.1804    6.2482    0.0000 C   0  0
   15.4550    5.8322    0.0000 C   0  0
   14.7295    6.2482    0.0000 C   0  0
   14.0040    5.8322    0.0000 C   0  0
   13.2785    6.2482    0.0000 C   0  0
   12.5530    5.8322    0.0000 C   0  0
   11.8276    5.8322    0.0000 C   0  0
   11.1021    6.2482    0.0000 C   0  0
   10.3766    5.8322    0.0000 C   0  0
    9.6511    6.2482    0.0000 C   0  0
    8.9256    5.8322    0.0000 C   0  0
    8.2002    6.2482    0.0000 C   0  0
    7.4747    5.8322    0.0000 C   0  0
    6.7492    6.2482    0.0000 C   0  0
    6.0237    5.8322    0.0000 C   0  0
   15.8822    7.3826    0.0000 C   0  0
   15.1567    6.9681    0.0000 C   0  0
   14.4312    7.3826    0.0000 C   0  0
   13.7057    6.9681    0.0000 C   0  0
   12.9803    7.3826    0.0000 C   0  0
   12.2548    6.9681    0.0000 C   0  0
   11.5293    7.3826    0.0000 C   0  0
   10.8038    6.9681    0.0000 C   0  0
   10.0784    7.3826    0.0000 C   0  0
    9.3529    6.9681    0.0000 C   0  0
    8.6274    7.3826    0.0000 C   0  0
    7.9019    6.9681    0.0000 C   0  0
    7.1764    7.3826    0.0000 C   0  0
    6.4510    6.9681    0.0000 C   0  0
    5.7255    7.3826    0.0000 C   0  0
    5.0000    6.9681    0.0000 C   0  0
   20.0698   10.0486    0.0000 C   0  0
   19.3443    9.6331    0.0000 C   0  0
   18.6188   10.0486    0.0000 C   0  0
   17.8934    9.6331    0.0000 C   0  0
   17.1679   10.0486    0.0000 C   0  0
   16.4424   10.0486    0.0000 C   0  0
   15.7169    9.6331    0.0000 C   0  0
   14.9915   10.0486    0.0000 C   0  0
   14.2660   10.0486    0.0000 C   0  0
   13.5405    9.6331    0.0000 C   0  0
   12.8150   10.0486    0.0000 C   0  0
   12.0895   10.0486    0.0000 C   0  0
   11.3641    9.6331    0.0000 C   0  0
   10.6386   10.0486    0.0000 C   0  0
    9.9131   10.0486    0.0000 C   0  0
    9.1876    9.6331    0.0000 C   0  0
    8.4621   10.0486    0.0000 C   0  0
    7.7367   10.0486    0.0000 C   0  0
    7.0112    9.6331    0.0000 C   0  0
    6.2857   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011227

> <Synonyms>
LMGL03011227

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011227

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23924

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6337    7.3825    0.0000 C   0  0
   19.9137    6.9680    0.0000 C   0  0  1  0  0  0
   19.1939    7.3825    0.0000 C   0  0
   18.4739    6.9680    0.0000 O   0  0
   17.7542    7.3825    0.0000 C   0  0
   17.7542    8.2145    0.0000 O   0  0
   19.4976    6.2482    0.0000 O   0  0
   18.7778    5.8322    0.0000 C   0  0
   18.7778    5.0000    0.0000 O   0  0
   18.0581    6.2482    0.0000 C   0  0
   17.0344    6.9680    0.0000 C   0  0
   20.6337    8.2138    0.0000 O   0  0
   21.2214    8.8016    0.0000 C   0  0
   21.2214    9.6328    0.0000 C   0  0
   21.9413    8.3859    0.0000 O   0  0
   17.3327    5.8322    0.0000 C   0  0
   16.6073    6.2482    0.0000 C   0  0
   15.8818    5.8322    0.0000 C   0  0
   15.1564    6.2482    0.0000 C   0  0
   14.4309    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9800    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5291    5.8322    0.0000 C   0  0
   10.8036    6.2482    0.0000 C   0  0
   10.0782    5.8322    0.0000 C   0  0
    9.3527    6.2482    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3090    7.3825    0.0000 C   0  0
   15.5836    6.9680    0.0000 C   0  0
   14.8581    7.3825    0.0000 C   0  0
   14.1327    6.9680    0.0000 C   0  0
   13.4072    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2309    6.9680    0.0000 C   0  0
   10.5054    7.3825    0.0000 C   0  0
    9.7799    6.9680    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3290    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
   20.4965   10.0485    0.0000 C   0  0
   19.7711    9.6329    0.0000 C   0  0
   19.0456    9.6329    0.0000 C   0  0
   18.3202   10.0485    0.0000 C   0  0
   17.5947    9.6329    0.0000 C   0  0
   16.8693    9.6329    0.0000 C   0  0
   16.1438   10.0485    0.0000 C   0  0
   15.4184    9.6329    0.0000 C   0  0
   14.6929    9.6329    0.0000 C   0  0
   13.9674   10.0485    0.0000 C   0  0
   13.2420    9.6329    0.0000 C   0  0
   12.5165    9.6329    0.0000 C   0  0
   11.7911   10.0485    0.0000 C   0  0
   11.0656    9.6329    0.0000 C   0  0
   10.3402    9.6329    0.0000 C   0  0
    9.6147   10.0485    0.0000 C   0  0
    8.8892    9.6329    0.0000 C   0  0
    8.1638    9.6329    0.0000 C   0  0
    7.4383   10.0485    0.0000 C   0  0
    6.7129    9.6329    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011228

> <Synonyms>
LMGL03011228

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011228

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23925

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.9415    7.3878    0.0000 C   0  0
   19.2199    6.9724    0.0000 C   0  0  1  0  0  0
   18.4986    7.3878    0.0000 C   0  0
   17.7770    6.9724    0.0000 O   0  0
   17.0556    7.3878    0.0000 C   0  0
   17.0556    8.2217    0.0000 O   0  0
   18.8029    6.2510    0.0000 O   0  0
   18.0815    5.8340    0.0000 C   0  0
   18.0815    5.0000    0.0000 O   0  0
   17.3602    6.2510    0.0000 C   0  0
   16.3342    6.9724    0.0000 C   0  0
   19.9415    8.2209    0.0000 O   0  0
   20.5306    8.8101    0.0000 C   0  0
   20.5306    9.6432    0.0000 C   0  0
   21.2521    8.3934    0.0000 O   0  0
   16.6332    5.8340    0.0000 C   0  0
   15.9061    6.2510    0.0000 C   0  0
   15.1791    5.8340    0.0000 C   0  0
   14.4520    6.2510    0.0000 C   0  0
   13.7249    5.8340    0.0000 C   0  0
   12.9978    6.2510    0.0000 C   0  0
   12.2708    5.8340    0.0000 C   0  0
   11.5437    6.2510    0.0000 C   0  0
   10.8166    5.8340    0.0000 C   0  0
   10.0895    6.2510    0.0000 C   0  0
    9.3625    5.8340    0.0000 C   0  0
    8.6354    6.2510    0.0000 C   0  0
    7.9083    5.8340    0.0000 C   0  0
    7.1812    6.2510    0.0000 C   0  0
    6.4542    5.8340    0.0000 C   0  0
    5.7271    6.2510    0.0000 C   0  0
    5.0000    5.8340    0.0000 C   0  0
   15.6072    7.3878    0.0000 C   0  0
   14.8802    6.9724    0.0000 C   0  0
   14.1531    7.3878    0.0000 C   0  0
   13.4260    6.9724    0.0000 C   0  0
   12.6989    7.3878    0.0000 C   0  0
   11.9719    6.9724    0.0000 C   0  0
   11.2448    7.3878    0.0000 C   0  0
   10.5177    7.3878    0.0000 C   0  0
    9.7906    6.9724    0.0000 C   0  0
    9.0635    7.3878    0.0000 C   0  0
    8.3365    6.9724    0.0000 C   0  0
    7.6094    7.3878    0.0000 C   0  0
    6.8823    6.9724    0.0000 C   0  0
    6.1552    7.3878    0.0000 C   0  0
   19.8041   10.0597    0.0000 C   0  0
   19.0770    9.6433    0.0000 C   0  0
   18.3499    9.6433    0.0000 C   0  0
   17.6229   10.0597    0.0000 C   0  0
   16.8958    9.6433    0.0000 C   0  0
   16.1687    9.6433    0.0000 C   0  0
   15.4416   10.0597    0.0000 C   0  0
   14.7145    9.6433    0.0000 C   0  0
   13.9875    9.6433    0.0000 C   0  0
   13.2604   10.0597    0.0000 C   0  0
   12.5333    9.6433    0.0000 C   0  0
   11.8062    9.6433    0.0000 C   0  0
   11.0792   10.0597    0.0000 C   0  0
   10.3521    9.6433    0.0000 C   0  0
    9.6250    9.6433    0.0000 C   0  0
    8.8979   10.0597    0.0000 C   0  0
    8.1709    9.6433    0.0000 C   0  0
    7.4438    9.6433    0.0000 C   0  0
    6.7167   10.0597    0.0000 C   0  0
    5.9896    9.6433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011229

> <Synonyms>
LMGL03011229

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011229

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23926

> <Molecular_Formula>
C60H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.76764

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5732    7.3977    0.0000 C   0  0
   18.8486    6.9805    0.0000 C   0  0  1  0  0  0
   18.1243    7.3977    0.0000 C   0  0
   17.3997    6.9805    0.0000 O   0  0
   16.6754    7.3977    0.0000 C   0  0
   16.6754    8.2349    0.0000 O   0  0
   18.4299    6.2561    0.0000 O   0  0
   17.7055    5.8375    0.0000 C   0  0
   17.7055    5.0000    0.0000 O   0  0
   16.9812    6.2561    0.0000 C   0  0
   15.9510    6.9805    0.0000 C   0  0
   19.5732    8.2342    0.0000 O   0  0
   20.1647    8.8258    0.0000 C   0  0
   20.1647    9.6623    0.0000 C   0  0
   20.8892    8.4074    0.0000 O   0  0
   16.2513    5.8375    0.0000 C   0  0
   15.5212    6.2561    0.0000 C   0  0
   14.7911    5.8375    0.0000 C   0  0
   14.0610    6.2561    0.0000 C   0  0
   13.3310    5.8375    0.0000 C   0  0
   12.6009    6.2561    0.0000 C   0  0
   11.8708    5.8375    0.0000 C   0  0
   11.1407    5.8375    0.0000 C   0  0
   10.4107    6.2561    0.0000 C   0  0
    9.6806    5.8375    0.0000 C   0  0
    8.9505    5.8375    0.0000 C   0  0
    8.2204    6.2561    0.0000 C   0  0
    7.4904    5.8375    0.0000 C   0  0
    6.7603    5.8375    0.0000 C   0  0
    6.0302    6.2561    0.0000 C   0  0
    5.3001    5.8375    0.0000 C   0  0
   15.2210    7.3977    0.0000 C   0  0
   14.4910    6.9805    0.0000 C   0  0
   13.7609    7.3977    0.0000 C   0  0
   13.0308    6.9805    0.0000 C   0  0
   12.3007    7.3977    0.0000 C   0  0
   11.5707    6.9805    0.0000 C   0  0
   10.8406    7.3977    0.0000 C   0  0
   10.1105    6.9805    0.0000 C   0  0
    9.3805    7.3977    0.0000 C   0  0
    8.6504    6.9805    0.0000 C   0  0
    7.9203    7.3977    0.0000 C   0  0
    7.1902    6.9805    0.0000 C   0  0
    6.4602    7.3977    0.0000 C   0  0
    5.7301    6.9805    0.0000 C   0  0
    5.0000    7.3977    0.0000 C   0  0
   19.4352   10.0806    0.0000 C   0  0
   18.7051    9.6624    0.0000 C   0  0
   17.9751    9.6624    0.0000 C   0  0
   17.2450   10.0806    0.0000 C   0  0
   16.5149    9.6624    0.0000 C   0  0
   15.7848    9.6624    0.0000 C   0  0
   15.0548   10.0806    0.0000 C   0  0
   14.3247    9.6624    0.0000 C   0  0
   13.5946    9.6624    0.0000 C   0  0
   12.8645   10.0806    0.0000 C   0  0
   12.1345    9.6624    0.0000 C   0  0
   11.4044    9.6624    0.0000 C   0  0
   10.6743   10.0806    0.0000 C   0  0
    9.9442    9.6624    0.0000 C   0  0
    9.2142    9.6624    0.0000 C   0  0
    8.4841   10.0806    0.0000 C   0  0
    7.7540    9.6624    0.0000 C   0  0
    7.0239    9.6624    0.0000 C   0  0
    6.2939   10.0806    0.0000 C   0  0
    5.5638    9.6624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011230

> <Synonyms>
LMGL03011230

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011230

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23927

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5730    7.3977    0.0000 C   0  0
   18.8484    6.9805    0.0000 C   0  0  1  0  0  0
   18.1241    7.3977    0.0000 C   0  0
   17.3995    6.9805    0.0000 O   0  0
   16.6753    7.3977    0.0000 C   0  0
   16.6753    8.2349    0.0000 O   0  0
   18.4297    6.2561    0.0000 O   0  0
   17.7054    5.8374    0.0000 C   0  0
   17.7054    5.0000    0.0000 O   0  0
   16.9811    6.2561    0.0000 C   0  0
   15.9509    6.9805    0.0000 C   0  0
   19.5730    8.2342    0.0000 O   0  0
   20.1645    8.8257    0.0000 C   0  0
   20.1645    9.6623    0.0000 C   0  0
   20.8889    8.4074    0.0000 O   0  0
   16.2511    5.8374    0.0000 C   0  0
   15.5210    6.2561    0.0000 C   0  0
   14.7910    5.8374    0.0000 C   0  0
   14.0609    6.2561    0.0000 C   0  0
   13.3309    5.8374    0.0000 C   0  0
   12.6008    6.2561    0.0000 C   0  0
   11.8707    5.8374    0.0000 C   0  0
   11.1407    5.8374    0.0000 C   0  0
   10.4106    6.2561    0.0000 C   0  0
    9.6805    5.8374    0.0000 C   0  0
    8.9505    5.8374    0.0000 C   0  0
    8.2204    6.2561    0.0000 C   0  0
    7.4903    5.8374    0.0000 C   0  0
    6.7603    6.2561    0.0000 C   0  0
    6.0302    5.8374    0.0000 C   0  0
    5.3001    6.2561    0.0000 C   0  0
   15.2209    7.3977    0.0000 C   0  0
   14.4908    6.9805    0.0000 C   0  0
   13.7608    7.3977    0.0000 C   0  0
   13.0307    6.9805    0.0000 C   0  0
   12.3006    7.3977    0.0000 C   0  0
   11.5706    6.9805    0.0000 C   0  0
   10.8405    7.3977    0.0000 C   0  0
   10.1105    7.3977    0.0000 C   0  0
    9.3804    6.9805    0.0000 C   0  0
    8.6503    7.3977    0.0000 C   0  0
    7.9203    6.9805    0.0000 C   0  0
    7.1902    7.3977    0.0000 C   0  0
    6.4601    6.9805    0.0000 C   0  0
    5.7301    7.3977    0.0000 C   0  0
    5.0000    6.9805    0.0000 C   0  0
   19.4350   10.0805    0.0000 C   0  0
   18.7049    9.6624    0.0000 C   0  0
   17.9749    9.6624    0.0000 C   0  0
   17.2448   10.0805    0.0000 C   0  0
   16.5147    9.6624    0.0000 C   0  0
   15.7847    9.6624    0.0000 C   0  0
   15.0546   10.0805    0.0000 C   0  0
   14.3246    9.6624    0.0000 C   0  0
   13.5945    9.6624    0.0000 C   0  0
   12.8644   10.0805    0.0000 C   0  0
   12.1344    9.6624    0.0000 C   0  0
   11.4043    9.6624    0.0000 C   0  0
   10.6742   10.0805    0.0000 C   0  0
    9.9442    9.6624    0.0000 C   0  0
    9.2141    9.6624    0.0000 C   0  0
    8.4840   10.0805    0.0000 C   0  0
    7.7540    9.6624    0.0000 C   0  0
    7.0239    9.6624    0.0000 C   0  0
    6.2938   10.0805    0.0000 C   0  0
    5.5638    9.6624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011231

> <Synonyms>
LMGL03011231

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011231

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23928

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.5728    7.3976    0.0000 C   0  0
   18.8482    6.9805    0.0000 C   0  0  1  0  0  0
   18.1240    7.3976    0.0000 C   0  0
   17.3994    6.9805    0.0000 O   0  0
   16.6751    7.3976    0.0000 C   0  0
   16.6751    8.2349    0.0000 O   0  0
   18.4296    6.2561    0.0000 O   0  0
   17.7052    5.8374    0.0000 C   0  0
   17.7052    5.0000    0.0000 O   0  0
   16.9809    6.2561    0.0000 C   0  0
   15.9507    6.9805    0.0000 C   0  0
   19.5728    8.2341    0.0000 O   0  0
   20.1642    8.8257    0.0000 C   0  0
   20.1642    9.6622    0.0000 C   0  0
   20.8887    8.4073    0.0000 O   0  0
   16.2510    5.8374    0.0000 C   0  0
   15.5209    6.2561    0.0000 C   0  0
   14.7908    5.8374    0.0000 C   0  0
   14.0608    6.2561    0.0000 C   0  0
   13.3307    5.8374    0.0000 C   0  0
   12.6007    6.2561    0.0000 C   0  0
   11.8706    5.8374    0.0000 C   0  0
   11.1406    5.8374    0.0000 C   0  0
   10.4105    6.2561    0.0000 C   0  0
    9.6805    5.8374    0.0000 C   0  0
    8.9504    6.2561    0.0000 C   0  0
    8.2204    5.8374    0.0000 C   0  0
    7.4903    6.2561    0.0000 C   0  0
    6.7602    5.8374    0.0000 C   0  0
    6.0302    6.2561    0.0000 C   0  0
    5.3001    5.8374    0.0000 C   0  0
   15.2208    7.3976    0.0000 C   0  0
   14.4907    6.9805    0.0000 C   0  0
   13.7607    7.3976    0.0000 C   0  0
   13.0306    6.9805    0.0000 C   0  0
   12.3005    7.3976    0.0000 C   0  0
   11.5705    6.9805    0.0000 C   0  0
   10.8404    7.3976    0.0000 C   0  0
   10.1104    7.3976    0.0000 C   0  0
    9.3803    6.9805    0.0000 C   0  0
    8.6503    7.3976    0.0000 C   0  0
    7.9202    7.3976    0.0000 C   0  0
    7.1902    6.9805    0.0000 C   0  0
    6.4601    7.3976    0.0000 C   0  0
    5.7301    6.9805    0.0000 C   0  0
    5.0000    7.3976    0.0000 C   0  0
   19.4348   10.0805    0.0000 C   0  0
   18.7048    9.6623    0.0000 C   0  0
   17.9747    9.6623    0.0000 C   0  0
   17.2446   10.0805    0.0000 C   0  0
   16.5146    9.6623    0.0000 C   0  0
   15.7845    9.6623    0.0000 C   0  0
   15.0545   10.0805    0.0000 C   0  0
   14.3244    9.6623    0.0000 C   0  0
   13.5944    9.6623    0.0000 C   0  0
   12.8643   10.0805    0.0000 C   0  0
   12.1343    9.6623    0.0000 C   0  0
   11.4042    9.6623    0.0000 C   0  0
   10.6741   10.0805    0.0000 C   0  0
    9.9441    9.6623    0.0000 C   0  0
    9.2140    9.6623    0.0000 C   0  0
    8.4840   10.0805    0.0000 C   0  0
    7.7539    9.6623    0.0000 C   0  0
    7.0239    9.6623    0.0000 C   0  0
    6.2938   10.0805    0.0000 C   0  0
    5.5638    9.6623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011232

> <Synonyms>
LMGL03011232

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011232

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23929

> <Molecular_Formula>
C60H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2069    7.3826    0.0000 C   0  0
   19.4868    6.9681    0.0000 C   0  0  1  0  0  0
   18.7671    7.3826    0.0000 C   0  0
   18.0471    6.9681    0.0000 O   0  0
   17.3273    7.3826    0.0000 C   0  0
   17.3273    8.2146    0.0000 O   0  0
   19.0708    6.2482    0.0000 O   0  0
   18.3510    5.8322    0.0000 C   0  0
   18.3510    5.0000    0.0000 O   0  0
   17.6312    6.2482    0.0000 C   0  0
   16.6075    6.9681    0.0000 C   0  0
   20.2069    8.2139    0.0000 O   0  0
   20.7946    8.8017    0.0000 C   0  0
   20.7946    9.6330    0.0000 C   0  0
   21.5145    8.3860    0.0000 O   0  0
   16.9059    5.8322    0.0000 C   0  0
   16.1804    6.2482    0.0000 C   0  0
   15.4549    5.8322    0.0000 C   0  0
   14.7294    6.2482    0.0000 C   0  0
   14.0040    5.8322    0.0000 C   0  0
   13.2785    6.2482    0.0000 C   0  0
   12.5530    5.8322    0.0000 C   0  0
   11.8275    6.2482    0.0000 C   0  0
   11.1021    5.8322    0.0000 C   0  0
   10.3766    6.2482    0.0000 C   0  0
    9.6511    5.8322    0.0000 C   0  0
    8.9256    6.2482    0.0000 C   0  0
    8.2002    5.8322    0.0000 C   0  0
    7.4747    6.2482    0.0000 C   0  0
    6.7492    5.8322    0.0000 C   0  0
    6.0237    6.2482    0.0000 C   0  0
   15.8821    7.3826    0.0000 C   0  0
   15.1567    6.9681    0.0000 C   0  0
   14.4312    7.3826    0.0000 C   0  0
   13.7057    6.9681    0.0000 C   0  0
   12.9802    7.3826    0.0000 C   0  0
   12.2548    6.9681    0.0000 C   0  0
   11.5293    7.3826    0.0000 C   0  0
   10.8038    6.9681    0.0000 C   0  0
   10.0783    7.3826    0.0000 C   0  0
    9.3529    6.9681    0.0000 C   0  0
    8.6274    7.3826    0.0000 C   0  0
    7.9019    6.9681    0.0000 C   0  0
    7.1764    7.3826    0.0000 C   0  0
    6.4510    6.9681    0.0000 C   0  0
    5.7255    7.3826    0.0000 C   0  0
    5.0000    6.9681    0.0000 C   0  0
   20.0697   10.0486    0.0000 C   0  0
   19.3443    9.6331    0.0000 C   0  0
   18.6188    9.6331    0.0000 C   0  0
   17.8933   10.0486    0.0000 C   0  0
   17.1678    9.6331    0.0000 C   0  0
   16.4424    9.6331    0.0000 C   0  0
   15.7169   10.0486    0.0000 C   0  0
   14.9914    9.6331    0.0000 C   0  0
   14.2659    9.6331    0.0000 C   0  0
   13.5405   10.0486    0.0000 C   0  0
   12.8150    9.6331    0.0000 C   0  0
   12.0895    9.6331    0.0000 C   0  0
   11.3640   10.0486    0.0000 C   0  0
   10.6386    9.6331    0.0000 C   0  0
    9.9131    9.6331    0.0000 C   0  0
    9.1876   10.0486    0.0000 C   0  0
    8.4621    9.6331    0.0000 C   0  0
    7.7367    9.6331    0.0000 C   0  0
    7.0112   10.0486    0.0000 C   0  0
    6.2857    9.6331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011233

> <Synonyms>
LMGL03011233

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011233

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
23930

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.5872    7.3725    0.0000 C   0  0
   20.8702    6.9597    0.0000 C   0  0  1  0  0  0
   20.1536    7.3725    0.0000 C   0  0
   19.4366    6.9597    0.0000 O   0  0
   18.7199    7.3725    0.0000 C   0  0
   18.7199    8.2009    0.0000 O   0  0
   20.4560    6.2429    0.0000 O   0  0
   19.7392    5.8287    0.0000 C   0  0
   19.7392    5.0000    0.0000 O   0  0
   19.0225    6.2429    0.0000 C   0  0
   18.0031    6.9597    0.0000 C   0  0
   21.5872    8.2002    0.0000 O   0  0
   22.1725    8.7856    0.0000 C   0  0
   22.1725    9.6133    0.0000 C   0  0
   22.8894    8.3716    0.0000 O   0  0
   18.3002    5.8287    0.0000 C   0  0
   17.5778    6.2429    0.0000 C   0  0
   16.8554    5.8287    0.0000 C   0  0
   16.1330    6.2429    0.0000 C   0  0
   15.4106    5.8287    0.0000 C   0  0
   14.6882    6.2429    0.0000 C   0  0
   13.9658    5.8287    0.0000 C   0  0
   13.2434    6.2429    0.0000 C   0  0
   12.5210    5.8287    0.0000 C   0  0
   11.7986    5.8287    0.0000 C   0  0
   11.0762    6.2429    0.0000 C   0  0
   10.3538    5.8287    0.0000 C   0  0
    9.6314    5.8287    0.0000 C   0  0
    8.9090    6.2429    0.0000 C   0  0
    8.1866    5.8287    0.0000 C   0  0
    7.4642    6.2429    0.0000 C   0  0
    6.7418    5.8287    0.0000 C   0  0
    6.0194    6.2429    0.0000 C   0  0
   17.2808    7.3725    0.0000 C   0  0
   16.5584    6.9597    0.0000 C   0  0
   15.8360    7.3725    0.0000 C   0  0
   15.1136    6.9597    0.0000 C   0  0
   14.3912    7.3725    0.0000 C   0  0
   13.6688    6.9597    0.0000 C   0  0
   12.9464    7.3725    0.0000 C   0  0
   12.2240    6.9597    0.0000 C   0  0
   11.5016    7.3725    0.0000 C   0  0
   10.7792    6.9597    0.0000 C   0  0
   10.0568    7.3725    0.0000 C   0  0
    9.3344    6.9597    0.0000 C   0  0
    8.6120    7.3725    0.0000 C   0  0
    7.8896    6.9597    0.0000 C   0  0
    7.1672    7.3725    0.0000 C   0  0
    6.4448    6.9597    0.0000 C   0  0
    5.7224    7.3725    0.0000 C   0  0
    5.0000    6.9597    0.0000 C   0  0
   21.4507   10.0272    0.0000 C   0  0
   20.7283    9.6134    0.0000 C   0  0
   20.0059   10.0272    0.0000 C   0  0
   19.2835    9.6134    0.0000 C   0  0
   18.5611   10.0272    0.0000 C   0  0
   17.8387    9.6134    0.0000 C   0  0
   17.1163   10.0272    0.0000 C   0  0
   16.3939    9.6134    0.0000 C   0  0
   15.6715   10.0272    0.0000 C   0  0
   14.9491   10.0272    0.0000 C   0  0
   14.2267    9.6134    0.0000 C   0  0
   13.5043   10.0272    0.0000 C   0  0
   12.7819   10.0272    0.0000 C   0  0
   12.0595    9.6134    0.0000 C   0  0
   11.3371   10.0272    0.0000 C   0  0
   10.6147    9.6134    0.0000 C   0  0
    9.8923   10.0272    0.0000 C   0  0
    9.1699    9.6134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011234

> <Synonyms>
LMGL03011234

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011234

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23931

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.5870    7.3725    0.0000 C   0  0
   20.8700    6.9597    0.0000 C   0  0  1  0  0  0
   20.1534    7.3725    0.0000 C   0  0
   19.4364    6.9597    0.0000 O   0  0
   18.7197    7.3725    0.0000 C   0  0
   18.7197    8.2009    0.0000 O   0  0
   20.4558    6.2429    0.0000 O   0  0
   19.7390    5.8286    0.0000 C   0  0
   19.7390    5.0000    0.0000 O   0  0
   19.0223    6.2429    0.0000 C   0  0
   18.0029    6.9597    0.0000 C   0  0
   21.5870    8.2002    0.0000 O   0  0
   22.1723    8.7855    0.0000 C   0  0
   22.1723    9.6133    0.0000 C   0  0
   22.8891    8.3716    0.0000 O   0  0
   18.3000    5.8286    0.0000 C   0  0
   17.5776    6.2429    0.0000 C   0  0
   16.8552    5.8286    0.0000 C   0  0
   16.1329    6.2429    0.0000 C   0  0
   15.4105    5.8286    0.0000 C   0  0
   14.6881    6.2429    0.0000 C   0  0
   13.9657    5.8286    0.0000 C   0  0
   13.2433    6.2429    0.0000 C   0  0
   12.5209    5.8286    0.0000 C   0  0
   11.7985    5.8286    0.0000 C   0  0
   11.0761    6.2429    0.0000 C   0  0
   10.3537    5.8286    0.0000 C   0  0
    9.6313    6.2429    0.0000 C   0  0
    8.9089    5.8286    0.0000 C   0  0
    8.1866    6.2429    0.0000 C   0  0
    7.4642    5.8286    0.0000 C   0  0
    6.7418    6.2429    0.0000 C   0  0
    6.0194    5.8286    0.0000 C   0  0
   17.2807    7.3725    0.0000 C   0  0
   16.5583    6.9597    0.0000 C   0  0
   15.8359    7.3725    0.0000 C   0  0
   15.1135    6.9597    0.0000 C   0  0
   14.3911    7.3725    0.0000 C   0  0
   13.6687    6.9597    0.0000 C   0  0
   12.9463    7.3725    0.0000 C   0  0
   12.2239    6.9597    0.0000 C   0  0
   11.5015    7.3725    0.0000 C   0  0
   10.7791    7.3725    0.0000 C   0  0
   10.0567    6.9597    0.0000 C   0  0
    9.3343    7.3725    0.0000 C   0  0
    8.6120    6.9597    0.0000 C   0  0
    7.8896    7.3725    0.0000 C   0  0
    7.1672    6.9597    0.0000 C   0  0
    6.4448    7.3725    0.0000 C   0  0
    5.7224    6.9597    0.0000 C   0  0
    5.0000    7.3725    0.0000 C   0  0
   21.4505   10.0271    0.0000 C   0  0
   20.7281    9.6134    0.0000 C   0  0
   20.0057   10.0271    0.0000 C   0  0
   19.2833    9.6134    0.0000 C   0  0
   18.5609   10.0271    0.0000 C   0  0
   17.8385    9.6134    0.0000 C   0  0
   17.1161   10.0271    0.0000 C   0  0
   16.3937    9.6134    0.0000 C   0  0
   15.6713   10.0271    0.0000 C   0  0
   14.9489   10.0271    0.0000 C   0  0
   14.2265    9.6134    0.0000 C   0  0
   13.5042   10.0271    0.0000 C   0  0
   12.7818   10.0271    0.0000 C   0  0
   12.0594    9.6134    0.0000 C   0  0
   11.3370   10.0271    0.0000 C   0  0
   10.6146    9.6134    0.0000 C   0  0
    9.8922   10.0271    0.0000 C   0  0
    9.1698    9.6134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011235

> <Synonyms>
LMGL03011235

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011235

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23932

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7281    7.3969    0.0000 C   0  0
   20.0038    6.9799    0.0000 C   0  0  1  0  0  0
   19.2797    7.3969    0.0000 C   0  0
   18.5553    6.9799    0.0000 O   0  0
   17.8313    7.3969    0.0000 C   0  0
   17.8313    8.2339    0.0000 O   0  0
   19.5852    6.2557    0.0000 O   0  0
   18.8611    5.8372    0.0000 C   0  0
   18.8611    5.0000    0.0000 O   0  0
   18.1370    6.2557    0.0000 C   0  0
   17.1071    6.9799    0.0000 C   0  0
   20.7281    8.2332    0.0000 O   0  0
   21.3194    8.8246    0.0000 C   0  0
   21.3194    9.6608    0.0000 C   0  0
   22.0437    8.4063    0.0000 O   0  0
   17.4073    5.8372    0.0000 C   0  0
   16.6774    6.2557    0.0000 C   0  0
   15.9476    5.8372    0.0000 C   0  0
   15.2177    6.2557    0.0000 C   0  0
   14.4879    5.8372    0.0000 C   0  0
   13.7581    6.2557    0.0000 C   0  0
   13.0282    6.2557    0.0000 C   0  0
   12.2984    5.8372    0.0000 C   0  0
   11.5686    6.2557    0.0000 C   0  0
   10.8387    6.2557    0.0000 C   0  0
   10.1089    5.8372    0.0000 C   0  0
    9.3790    6.2557    0.0000 C   0  0
    8.6492    6.2557    0.0000 C   0  0
    7.9194    5.8372    0.0000 C   0  0
    7.1895    6.2557    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7298    6.2557    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3774    7.3969    0.0000 C   0  0
   15.6475    6.9799    0.0000 C   0  0
   14.9177    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4580    7.3969    0.0000 C   0  0
   12.7282    6.9799    0.0000 C   0  0
   11.9983    7.3969    0.0000 C   0  0
   11.2685    7.3969    0.0000 C   0  0
   10.5387    6.9799    0.0000 C   0  0
    9.8088    7.3969    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3492    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
    6.1596    6.9799    0.0000 C   0  0
    5.4298    7.3969    0.0000 C   0  0
   20.5902   10.0790    0.0000 C   0  0
   19.8603    9.6609    0.0000 C   0  0
   19.1305   10.0790    0.0000 C   0  0
   18.4007    9.6609    0.0000 C   0  0
   17.6708   10.0790    0.0000 C   0  0
   16.9410    9.6609    0.0000 C   0  0
   16.2111    9.6609    0.0000 C   0  0
   15.4813   10.0790    0.0000 C   0  0
   14.7515    9.6609    0.0000 C   0  0
   14.0216    9.6609    0.0000 C   0  0
   13.2918   10.0790    0.0000 C   0  0
   12.5619    9.6609    0.0000 C   0  0
   11.8321    9.6609    0.0000 C   0  0
   11.1023   10.0790    0.0000 C   0  0
   10.3724    9.6609    0.0000 C   0  0
    9.6426   10.0790    0.0000 C   0  0
    8.9127    9.6609    0.0000 C   0  0
    8.1829   10.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011236

> <Synonyms>
LMGL03011236

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011236

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23933

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8980    7.3774    0.0000 C   0  0
   20.1795    6.9638    0.0000 C   0  0  1  0  0  0
   19.4614    7.3774    0.0000 C   0  0
   18.7429    6.9638    0.0000 O   0  0
   18.0247    7.3774    0.0000 C   0  0
   18.0247    8.2076    0.0000 O   0  0
   19.7644    6.2455    0.0000 O   0  0
   19.0461    5.8304    0.0000 C   0  0
   19.0461    5.0000    0.0000 O   0  0
   18.3279    6.2455    0.0000 C   0  0
   17.3064    6.9638    0.0000 C   0  0
   20.8980    8.2069    0.0000 O   0  0
   21.4845    8.7935    0.0000 C   0  0
   21.4845    9.6230    0.0000 C   0  0
   22.2029    8.3787    0.0000 O   0  0
   17.6041    5.8304    0.0000 C   0  0
   16.8802    6.2455    0.0000 C   0  0
   16.1563    5.8304    0.0000 C   0  0
   15.4324    6.2455    0.0000 C   0  0
   14.7085    5.8304    0.0000 C   0  0
   13.9846    6.2455    0.0000 C   0  0
   13.2606    5.8304    0.0000 C   0  0
   12.5367    6.2455    0.0000 C   0  0
   11.8128    5.8304    0.0000 C   0  0
   11.0889    5.8304    0.0000 C   0  0
   10.3650    6.2455    0.0000 C   0  0
    9.6411    5.8304    0.0000 C   0  0
    8.9172    5.8304    0.0000 C   0  0
    8.1933    6.2455    0.0000 C   0  0
    7.4693    5.8304    0.0000 C   0  0
    6.7454    6.2455    0.0000 C   0  0
    6.0215    5.8304    0.0000 C   0  0
    5.2976    6.2455    0.0000 C   0  0
   16.5826    7.3774    0.0000 C   0  0
   15.8587    6.9638    0.0000 C   0  0
   15.1348    7.3774    0.0000 C   0  0
   14.4109    6.9638    0.0000 C   0  0
   13.6869    7.3774    0.0000 C   0  0
   12.9630    6.9638    0.0000 C   0  0
   12.2391    7.3774    0.0000 C   0  0
   11.5152    6.9638    0.0000 C   0  0
   10.7913    7.3774    0.0000 C   0  0
   10.0674    6.9638    0.0000 C   0  0
    9.3435    7.3774    0.0000 C   0  0
    8.6196    6.9638    0.0000 C   0  0
    7.8956    7.3774    0.0000 C   0  0
    7.1717    6.9638    0.0000 C   0  0
    6.4478    7.3774    0.0000 C   0  0
    5.7239    6.9638    0.0000 C   0  0
    5.0000    7.3774    0.0000 C   0  0
   20.7612   10.0377    0.0000 C   0  0
   20.0373    9.6231    0.0000 C   0  0
   19.3134   10.0377    0.0000 C   0  0
   18.5894    9.6231    0.0000 C   0  0
   17.8655   10.0377    0.0000 C   0  0
   17.1416    9.6231    0.0000 C   0  0
   16.4177    9.6231    0.0000 C   0  0
   15.6938   10.0377    0.0000 C   0  0
   14.9699    9.6231    0.0000 C   0  0
   14.2460    9.6231    0.0000 C   0  0
   13.5221   10.0377    0.0000 C   0  0
   12.7981    9.6231    0.0000 C   0  0
   12.0742    9.6231    0.0000 C   0  0
   11.3503   10.0377    0.0000 C   0  0
   10.6264    9.6231    0.0000 C   0  0
    9.9025   10.0377    0.0000 C   0  0
    9.1786    9.6231    0.0000 C   0  0
    8.4547   10.0377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011237

> <Synonyms>
LMGL03011237

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011237

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23934

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.5872    7.3725    0.0000 C   0  0
   20.8702    6.9597    0.0000 C   0  0  1  0  0  0
   20.1535    7.3725    0.0000 C   0  0
   19.4365    6.9597    0.0000 O   0  0
   18.7198    7.3725    0.0000 C   0  0
   18.7198    8.2009    0.0000 O   0  0
   20.4559    6.2429    0.0000 O   0  0
   19.7391    5.8287    0.0000 C   0  0
   19.7391    5.0000    0.0000 O   0  0
   19.0224    6.2429    0.0000 C   0  0
   18.0031    6.9597    0.0000 C   0  0
   21.5872    8.2002    0.0000 O   0  0
   22.1724    8.7856    0.0000 C   0  0
   22.1724    9.6133    0.0000 C   0  0
   22.8893    8.3716    0.0000 O   0  0
   18.3001    5.8287    0.0000 C   0  0
   17.5777    6.2429    0.0000 C   0  0
   16.8554    5.8287    0.0000 C   0  0
   16.1330    6.2429    0.0000 C   0  0
   15.4106    5.8287    0.0000 C   0  0
   14.6882    6.2429    0.0000 C   0  0
   13.9658    5.8287    0.0000 C   0  0
   13.2434    6.2429    0.0000 C   0  0
   12.5210    5.8287    0.0000 C   0  0
   11.7986    5.8287    0.0000 C   0  0
   11.0762    6.2429    0.0000 C   0  0
   10.3538    5.8287    0.0000 C   0  0
    9.6314    6.2429    0.0000 C   0  0
    8.9090    5.8287    0.0000 C   0  0
    8.1866    6.2429    0.0000 C   0  0
    7.4642    5.8287    0.0000 C   0  0
    6.7418    6.2429    0.0000 C   0  0
    6.0194    5.8287    0.0000 C   0  0
   17.2808    7.3725    0.0000 C   0  0
   16.5584    6.9597    0.0000 C   0  0
   15.8360    7.3725    0.0000 C   0  0
   15.1136    6.9597    0.0000 C   0  0
   14.3912    7.3725    0.0000 C   0  0
   13.6688    6.9597    0.0000 C   0  0
   12.9464    7.3725    0.0000 C   0  0
   12.2240    6.9597    0.0000 C   0  0
   11.5016    7.3725    0.0000 C   0  0
   10.7792    6.9597    0.0000 C   0  0
   10.0568    7.3725    0.0000 C   0  0
    9.3344    6.9597    0.0000 C   0  0
    8.6120    7.3725    0.0000 C   0  0
    7.8896    6.9597    0.0000 C   0  0
    7.1672    7.3725    0.0000 C   0  0
    6.4448    6.9597    0.0000 C   0  0
    5.7224    7.3725    0.0000 C   0  0
    5.0000    6.9597    0.0000 C   0  0
   21.4506   10.0272    0.0000 C   0  0
   20.7282    9.6134    0.0000 C   0  0
   20.0058   10.0272    0.0000 C   0  0
   19.2834    9.6134    0.0000 C   0  0
   18.5610   10.0272    0.0000 C   0  0
   17.8386    9.6134    0.0000 C   0  0
   17.1162    9.6134    0.0000 C   0  0
   16.3938   10.0272    0.0000 C   0  0
   15.6714    9.6134    0.0000 C   0  0
   14.9490    9.6134    0.0000 C   0  0
   14.2266   10.0272    0.0000 C   0  0
   13.5042    9.6134    0.0000 C   0  0
   12.7818    9.6134    0.0000 C   0  0
   12.0594   10.0272    0.0000 C   0  0
   11.3370    9.6134    0.0000 C   0  0
   10.6146   10.0272    0.0000 C   0  0
    9.8922    9.6134    0.0000 C   0  0
    9.1698   10.0272    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011238

> <Synonyms>
LMGL03011238

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011238

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23935

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7283    7.3969    0.0000 C   0  0
   20.0039    6.9799    0.0000 C   0  0  1  0  0  0
   19.2798    7.3969    0.0000 C   0  0
   18.5555    6.9799    0.0000 O   0  0
   17.8314    7.3969    0.0000 C   0  0
   17.8314    8.2339    0.0000 O   0  0
   19.5854    6.2557    0.0000 O   0  0
   18.8612    5.8372    0.0000 C   0  0
   18.8612    5.0000    0.0000 O   0  0
   18.1371    6.2557    0.0000 C   0  0
   17.1072    6.9799    0.0000 C   0  0
   20.7283    8.2332    0.0000 O   0  0
   21.3196    8.8246    0.0000 C   0  0
   21.3196    9.6609    0.0000 C   0  0
   22.0438    8.4064    0.0000 O   0  0
   17.4074    5.8372    0.0000 C   0  0
   16.6775    6.2557    0.0000 C   0  0
   15.9477    5.8372    0.0000 C   0  0
   15.2178    6.2557    0.0000 C   0  0
   14.4880    5.8372    0.0000 C   0  0
   13.7581    6.2557    0.0000 C   0  0
   13.0283    6.2557    0.0000 C   0  0
   12.2985    5.8372    0.0000 C   0  0
   11.5686    6.2557    0.0000 C   0  0
   10.8388    6.2557    0.0000 C   0  0
   10.1089    5.8372    0.0000 C   0  0
    9.3791    6.2557    0.0000 C   0  0
    8.6492    6.2557    0.0000 C   0  0
    7.9194    5.8372    0.0000 C   0  0
    7.1895    6.2557    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7298    6.2557    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3775    7.3969    0.0000 C   0  0
   15.6476    6.9799    0.0000 C   0  0
   14.9178    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4581    7.3969    0.0000 C   0  0
   12.7283    6.9799    0.0000 C   0  0
   11.9984    7.3969    0.0000 C   0  0
   11.2686    7.3969    0.0000 C   0  0
   10.5387    6.9799    0.0000 C   0  0
    9.8089    7.3969    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3492    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    6.9799    0.0000 C   0  0
    6.1596    7.3969    0.0000 C   0  0
    5.4298    6.9799    0.0000 C   0  0
   20.5903   10.0790    0.0000 C   0  0
   19.8605    9.6610    0.0000 C   0  0
   19.1306   10.0790    0.0000 C   0  0
   18.4008   10.0790    0.0000 C   0  0
   17.6709    9.6610    0.0000 C   0  0
   16.9411   10.0790    0.0000 C   0  0
   16.2112   10.0790    0.0000 C   0  0
   15.4814    9.6610    0.0000 C   0  0
   14.7515   10.0790    0.0000 C   0  0
   14.0217   10.0790    0.0000 C   0  0
   13.2919    9.6610    0.0000 C   0  0
   12.5620   10.0790    0.0000 C   0  0
   11.8322   10.0790    0.0000 C   0  0
   11.1023    9.6610    0.0000 C   0  0
   10.3725   10.0790    0.0000 C   0  0
    9.6426    9.6610    0.0000 C   0  0
    8.9128   10.0790    0.0000 C   0  0
    8.1829    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011240

> <Synonyms>
LMGL03011240

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011240

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23936

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7281    7.3969    0.0000 C   0  0
   20.0037    6.9799    0.0000 C   0  0  1  0  0  0
   19.2796    7.3969    0.0000 C   0  0
   18.5553    6.9799    0.0000 O   0  0
   17.8312    7.3969    0.0000 C   0  0
   17.8312    8.2339    0.0000 O   0  0
   19.5852    6.2557    0.0000 O   0  0
   18.8610    5.8372    0.0000 C   0  0
   18.8610    5.0000    0.0000 O   0  0
   18.1369    6.2557    0.0000 C   0  0
   17.1071    6.9799    0.0000 C   0  0
   20.7281    8.2332    0.0000 O   0  0
   21.3193    8.8245    0.0000 C   0  0
   21.3193    9.6608    0.0000 C   0  0
   22.0436    8.4063    0.0000 O   0  0
   17.4072    5.8372    0.0000 C   0  0
   16.6774    6.2557    0.0000 C   0  0
   15.9475    5.8372    0.0000 C   0  0
   15.2177    6.2557    0.0000 C   0  0
   14.4879    5.8372    0.0000 C   0  0
   13.7580    6.2557    0.0000 C   0  0
   13.0282    5.8372    0.0000 C   0  0
   12.2984    6.2557    0.0000 C   0  0
   11.5685    5.8372    0.0000 C   0  0
   10.8387    5.8372    0.0000 C   0  0
   10.1089    6.2557    0.0000 C   0  0
    9.3790    5.8372    0.0000 C   0  0
    8.6492    5.8372    0.0000 C   0  0
    7.9193    6.2557    0.0000 C   0  0
    7.1895    5.8372    0.0000 C   0  0
    6.4597    6.2557    0.0000 C   0  0
    5.7298    5.8372    0.0000 C   0  0
    5.0000    6.2557    0.0000 C   0  0
   16.3773    7.3969    0.0000 C   0  0
   15.6475    6.9799    0.0000 C   0  0
   14.9177    7.3969    0.0000 C   0  0
   14.1878    6.9799    0.0000 C   0  0
   13.4580    7.3969    0.0000 C   0  0
   12.7281    6.9799    0.0000 C   0  0
   11.9983    7.3969    0.0000 C   0  0
   11.2685    7.3969    0.0000 C   0  0
   10.5386    6.9799    0.0000 C   0  0
    9.8088    7.3969    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3491    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
    6.1596    6.9799    0.0000 C   0  0
    5.4298    7.3969    0.0000 C   0  0
   20.5901   10.0789    0.0000 C   0  0
   19.8603    9.6609    0.0000 C   0  0
   19.1304   10.0789    0.0000 C   0  0
   18.4006   10.0789    0.0000 C   0  0
   17.6708    9.6609    0.0000 C   0  0
   16.9409   10.0789    0.0000 C   0  0
   16.2111   10.0789    0.0000 C   0  0
   15.4813    9.6609    0.0000 C   0  0
   14.7514   10.0789    0.0000 C   0  0
   14.0216   10.0789    0.0000 C   0  0
   13.2917    9.6609    0.0000 C   0  0
   12.5619   10.0789    0.0000 C   0  0
   11.8321   10.0789    0.0000 C   0  0
   11.1022    9.6609    0.0000 C   0  0
   10.3724   10.0789    0.0000 C   0  0
    9.6426    9.6609    0.0000 C   0  0
    8.9127   10.0789    0.0000 C   0  0
    8.1829    9.6609    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011241

> <Synonyms>
LMGL03011241

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011241

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23937

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8979    7.3774    0.0000 C   0  0
   20.1795    6.9638    0.0000 C   0  0  1  0  0  0
   19.4613    7.3774    0.0000 C   0  0
   18.7428    6.9638    0.0000 O   0  0
   18.0246    7.3774    0.0000 C   0  0
   18.0246    8.2076    0.0000 O   0  0
   19.7643    6.2455    0.0000 O   0  0
   19.0460    5.8304    0.0000 C   0  0
   19.0460    5.0000    0.0000 O   0  0
   18.3279    6.2455    0.0000 C   0  0
   17.3064    6.9638    0.0000 C   0  0
   20.8979    8.2069    0.0000 O   0  0
   21.4844    8.7935    0.0000 C   0  0
   21.4844    9.6230    0.0000 C   0  0
   22.2028    8.3786    0.0000 O   0  0
   17.6041    5.8304    0.0000 C   0  0
   16.8802    6.2455    0.0000 C   0  0
   16.1562    5.8304    0.0000 C   0  0
   15.4323    6.2455    0.0000 C   0  0
   14.7084    5.8304    0.0000 C   0  0
   13.9845    6.2455    0.0000 C   0  0
   13.2606    5.8304    0.0000 C   0  0
   12.5367    6.2455    0.0000 C   0  0
   11.8128    5.8304    0.0000 C   0  0
   11.0889    5.8304    0.0000 C   0  0
   10.3650    6.2455    0.0000 C   0  0
    9.6411    5.8304    0.0000 C   0  0
    8.9172    6.2455    0.0000 C   0  0
    8.1932    5.8304    0.0000 C   0  0
    7.4693    6.2455    0.0000 C   0  0
    6.7454    5.8304    0.0000 C   0  0
    6.0215    6.2455    0.0000 C   0  0
    5.2976    5.8304    0.0000 C   0  0
   16.5825    7.3774    0.0000 C   0  0
   15.8586    6.9638    0.0000 C   0  0
   15.1347    7.3774    0.0000 C   0  0
   14.4108    6.9638    0.0000 C   0  0
   13.6869    7.3774    0.0000 C   0  0
   12.9630    6.9638    0.0000 C   0  0
   12.2391    7.3774    0.0000 C   0  0
   11.5152    6.9638    0.0000 C   0  0
   10.7913    7.3774    0.0000 C   0  0
   10.0674    6.9638    0.0000 C   0  0
    9.3435    7.3774    0.0000 C   0  0
    8.6195    6.9638    0.0000 C   0  0
    7.8956    7.3774    0.0000 C   0  0
    7.1717    6.9638    0.0000 C   0  0
    6.4478    7.3774    0.0000 C   0  0
    5.7239    6.9638    0.0000 C   0  0
    5.0000    7.3774    0.0000 C   0  0
   20.7611   10.0377    0.0000 C   0  0
   20.0372    9.6231    0.0000 C   0  0
   19.3133   10.0377    0.0000 C   0  0
   18.5894   10.0377    0.0000 C   0  0
   17.8655    9.6231    0.0000 C   0  0
   17.1416   10.0377    0.0000 C   0  0
   16.4177   10.0377    0.0000 C   0  0
   15.6937    9.6231    0.0000 C   0  0
   14.9698   10.0377    0.0000 C   0  0
   14.2459   10.0377    0.0000 C   0  0
   13.5220    9.6231    0.0000 C   0  0
   12.7981   10.0377    0.0000 C   0  0
   12.0742   10.0377    0.0000 C   0  0
   11.3503    9.6231    0.0000 C   0  0
   10.6264   10.0377    0.0000 C   0  0
    9.9025    9.6231    0.0000 C   0  0
    9.1786   10.0377    0.0000 C   0  0
    8.4547    9.6231    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011242

> <Synonyms>
LMGL03011242

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011242

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23938

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.8300    7.4124    0.0000 C   0  0
   20.1009    6.9927    0.0000 C   0  0  1  0  0  0
   19.3722    7.4124    0.0000 C   0  0
   18.6431    6.9927    0.0000 O   0  0
   17.9144    7.4124    0.0000 C   0  0
   17.9144    8.2548    0.0000 O   0  0
   19.6797    6.2639    0.0000 O   0  0
   18.9508    5.8426    0.0000 C   0  0
   18.9508    5.0000    0.0000 O   0  0
   18.2221    6.2639    0.0000 C   0  0
   17.1855    6.9927    0.0000 C   0  0
   20.8300    8.2541    0.0000 O   0  0
   21.4251    8.8493    0.0000 C   0  0
   21.4251    9.6910    0.0000 C   0  0
   22.1540    8.4284    0.0000 O   0  0
   17.4876    5.8426    0.0000 C   0  0
   16.7530    6.2639    0.0000 C   0  0
   16.0185    5.8426    0.0000 C   0  0
   15.2839    5.8426    0.0000 C   0  0
   14.5493    6.2639    0.0000 C   0  0
   13.8148    5.8426    0.0000 C   0  0
   13.0802    5.8426    0.0000 C   0  0
   12.3456    6.2639    0.0000 C   0  0
   11.6111    5.8426    0.0000 C   0  0
   10.8765    5.8426    0.0000 C   0  0
   10.1420    6.2639    0.0000 C   0  0
    9.4074    5.8426    0.0000 C   0  0
    8.6728    5.8426    0.0000 C   0  0
    7.9383    6.2639    0.0000 C   0  0
    7.2037    5.8426    0.0000 C   0  0
    6.4691    5.8426    0.0000 C   0  0
    5.7346    6.2639    0.0000 C   0  0
    5.0000    5.8426    0.0000 C   0  0
   16.4511    7.4124    0.0000 C   0  0
   15.7165    6.9927    0.0000 C   0  0
   14.9819    7.4124    0.0000 C   0  0
   14.2474    6.9927    0.0000 C   0  0
   13.5128    7.4124    0.0000 C   0  0
   12.7782    6.9927    0.0000 C   0  0
   12.0437    7.4124    0.0000 C   0  0
   11.3091    7.4124    0.0000 C   0  0
   10.5745    6.9927    0.0000 C   0  0
    9.8400    7.4124    0.0000 C   0  0
    9.1054    7.4124    0.0000 C   0  0
    8.3708    6.9927    0.0000 C   0  0
    7.6363    7.4124    0.0000 C   0  0
    6.9017    6.9927    0.0000 C   0  0
    6.1671    7.4124    0.0000 C   0  0
   20.6911   10.1119    0.0000 C   0  0
   19.9566    9.6911    0.0000 C   0  0
   19.2220   10.1119    0.0000 C   0  0
   18.4874   10.1119    0.0000 C   0  0
   17.7529    9.6911    0.0000 C   0  0
   17.0183   10.1119    0.0000 C   0  0
   16.2837   10.1119    0.0000 C   0  0
   15.5492    9.6911    0.0000 C   0  0
   14.8146   10.1119    0.0000 C   0  0
   14.0800   10.1119    0.0000 C   0  0
   13.3455    9.6911    0.0000 C   0  0
   12.6109   10.1119    0.0000 C   0  0
   11.8763   10.1119    0.0000 C   0  0
   11.1418    9.6911    0.0000 C   0  0
   10.4072   10.1119    0.0000 C   0  0
    9.6726   10.1119    0.0000 C   0  0
    8.9381    9.6911    0.0000 C   0  0
    8.2035   10.1119    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011244

> <Synonyms>
LMGL03011244

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011244

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23939

> <Molecular_Formula>
C60H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.68939

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7286    7.3970    0.0000 C   0  0
   20.0042    6.9800    0.0000 C   0  0  1  0  0  0
   19.2802    7.3970    0.0000 C   0  0
   18.5558    6.9800    0.0000 O   0  0
   17.8317    7.3970    0.0000 C   0  0
   17.8317    8.2340    0.0000 O   0  0
   19.5857    6.2558    0.0000 O   0  0
   18.8615    5.8372    0.0000 C   0  0
   18.8615    5.0000    0.0000 O   0  0
   18.1374    6.2558    0.0000 C   0  0
   17.1075    6.9800    0.0000 C   0  0
   20.7286    8.2333    0.0000 O   0  0
   21.3199    8.8247    0.0000 C   0  0
   21.3199    9.6610    0.0000 C   0  0
   22.0442    8.4064    0.0000 O   0  0
   17.4077    5.8372    0.0000 C   0  0
   16.6778    6.2558    0.0000 C   0  0
   15.9479    5.8372    0.0000 C   0  0
   15.2181    5.8372    0.0000 C   0  0
   14.4882    6.2558    0.0000 C   0  0
   13.7583    5.8372    0.0000 C   0  0
   13.0285    5.8372    0.0000 C   0  0
   12.2986    6.2558    0.0000 C   0  0
   11.5688    5.8372    0.0000 C   0  0
   10.8389    5.8372    0.0000 C   0  0
   10.1090    6.2558    0.0000 C   0  0
    9.3792    5.8372    0.0000 C   0  0
    8.6493    5.8372    0.0000 C   0  0
    7.9194    6.2558    0.0000 C   0  0
    7.1896    5.8372    0.0000 C   0  0
    6.4597    6.2558    0.0000 C   0  0
    5.7299    5.8372    0.0000 C   0  0
    5.0000    6.2558    0.0000 C   0  0
   16.3777    7.3970    0.0000 C   0  0
   15.6479    6.9800    0.0000 C   0  0
   14.9180    7.3970    0.0000 C   0  0
   14.1882    6.9800    0.0000 C   0  0
   13.4583    7.3970    0.0000 C   0  0
   12.7284    6.9800    0.0000 C   0  0
   11.9986    7.3970    0.0000 C   0  0
   11.2687    6.9800    0.0000 C   0  0
   10.5388    7.3970    0.0000 C   0  0
    9.8090    6.9800    0.0000 C   0  0
    9.0791    7.3970    0.0000 C   0  0
    8.3493    6.9800    0.0000 C   0  0
    7.6194    7.3970    0.0000 C   0  0
    6.8895    6.9800    0.0000 C   0  0
    6.1597    7.3970    0.0000 C   0  0
    5.4298    6.9800    0.0000 C   0  0
   20.5907   10.0791    0.0000 C   0  0
   19.8608    9.6611    0.0000 C   0  0
   19.1309   10.0791    0.0000 C   0  0
   18.4011   10.0791    0.0000 C   0  0
   17.6712    9.6611    0.0000 C   0  0
   16.9414   10.0791    0.0000 C   0  0
   16.2115   10.0791    0.0000 C   0  0
   15.4816    9.6611    0.0000 C   0  0
   14.7518   10.0791    0.0000 C   0  0
   14.0219   10.0791    0.0000 C   0  0
   13.2920    9.6611    0.0000 C   0  0
   12.5622   10.0791    0.0000 C   0  0
   11.8323   10.0791    0.0000 C   0  0
   11.1025    9.6611    0.0000 C   0  0
   10.3726   10.0791    0.0000 C   0  0
    9.6427   10.0791    0.0000 C   0  0
    8.9129    9.6611    0.0000 C   0  0
    8.1830   10.0791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011245

> <Synonyms>
LMGL03011245

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011245

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23940

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7284    7.3970    0.0000 C   0  0
   20.0040    6.9799    0.0000 C   0  0  1  0  0  0
   19.2800    7.3970    0.0000 C   0  0
   18.5556    6.9799    0.0000 O   0  0
   17.8315    7.3970    0.0000 C   0  0
   17.8315    8.2340    0.0000 O   0  0
   19.5855    6.2558    0.0000 O   0  0
   18.8613    5.8372    0.0000 C   0  0
   18.8613    5.0000    0.0000 O   0  0
   18.1372    6.2558    0.0000 C   0  0
   17.1073    6.9799    0.0000 C   0  0
   20.7284    8.2332    0.0000 O   0  0
   21.3197    8.8246    0.0000 C   0  0
   21.3197    9.6609    0.0000 C   0  0
   22.0440    8.4064    0.0000 O   0  0
   17.4075    5.8372    0.0000 C   0  0
   16.6776    6.2558    0.0000 C   0  0
   15.9478    5.8372    0.0000 C   0  0
   15.2179    6.2558    0.0000 C   0  0
   14.4881    5.8372    0.0000 C   0  0
   13.7582    6.2558    0.0000 C   0  0
   13.0284    6.2558    0.0000 C   0  0
   12.2985    5.8372    0.0000 C   0  0
   11.5687    6.2558    0.0000 C   0  0
   10.8388    6.2558    0.0000 C   0  0
   10.1090    5.8372    0.0000 C   0  0
    9.3791    6.2558    0.0000 C   0  0
    8.6493    6.2558    0.0000 C   0  0
    7.9194    5.8372    0.0000 C   0  0
    7.1896    6.2558    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7299    6.2558    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3776    7.3970    0.0000 C   0  0
   15.6477    6.9799    0.0000 C   0  0
   14.9179    7.3970    0.0000 C   0  0
   14.1880    6.9799    0.0000 C   0  0
   13.4582    7.3970    0.0000 C   0  0
   12.7283    6.9799    0.0000 C   0  0
   11.9985    7.3970    0.0000 C   0  0
   11.2686    7.3970    0.0000 C   0  0
   10.5388    6.9799    0.0000 C   0  0
    9.8089    7.3970    0.0000 C   0  0
    9.0791    6.9799    0.0000 C   0  0
    8.3492    7.3970    0.0000 C   0  0
    7.6194    6.9799    0.0000 C   0  0
    6.8895    7.3970    0.0000 C   0  0
    6.1597    6.9799    0.0000 C   0  0
    5.4298    7.3970    0.0000 C   0  0
   20.5905   10.0791    0.0000 C   0  0
   19.8606    9.6610    0.0000 C   0  0
   19.1308   10.0791    0.0000 C   0  0
   18.4009   10.0791    0.0000 C   0  0
   17.6710    9.6610    0.0000 C   0  0
   16.9412   10.0791    0.0000 C   0  0
   16.2113   10.0791    0.0000 C   0  0
   15.4815    9.6610    0.0000 C   0  0
   14.7516   10.0791    0.0000 C   0  0
   14.0218   10.0791    0.0000 C   0  0
   13.2919    9.6610    0.0000 C   0  0
   12.5621   10.0791    0.0000 C   0  0
   11.8322   10.0791    0.0000 C   0  0
   11.1024    9.6610    0.0000 C   0  0
   10.3725   10.0791    0.0000 C   0  0
    9.6427   10.0791    0.0000 C   0  0
    8.9128    9.6610    0.0000 C   0  0
    8.1830   10.0791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011246

> <Synonyms>
LMGL03011246

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011246

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23941

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7282    7.3969    0.0000 C   0  0
   20.0038    6.9799    0.0000 C   0  0  1  0  0  0
   19.2798    7.3969    0.0000 C   0  0
   18.5554    6.9799    0.0000 O   0  0
   17.8313    7.3969    0.0000 C   0  0
   17.8313    8.2339    0.0000 O   0  0
   19.5853    6.2557    0.0000 O   0  0
   18.8611    5.8372    0.0000 C   0  0
   18.8611    5.0000    0.0000 O   0  0
   18.1371    6.2557    0.0000 C   0  0
   17.1072    6.9799    0.0000 C   0  0
   20.7282    8.2332    0.0000 O   0  0
   21.3195    8.8246    0.0000 C   0  0
   21.3195    9.6609    0.0000 C   0  0
   22.0437    8.4063    0.0000 O   0  0
   17.4073    5.8372    0.0000 C   0  0
   16.6775    6.2557    0.0000 C   0  0
   15.9476    5.8372    0.0000 C   0  0
   15.2178    6.2557    0.0000 C   0  0
   14.4880    5.8372    0.0000 C   0  0
   13.7581    6.2557    0.0000 C   0  0
   13.0283    5.8372    0.0000 C   0  0
   12.2984    6.2557    0.0000 C   0  0
   11.5686    5.8372    0.0000 C   0  0
   10.8387    5.8372    0.0000 C   0  0
   10.1089    6.2557    0.0000 C   0  0
    9.3791    5.8372    0.0000 C   0  0
    8.6492    5.8372    0.0000 C   0  0
    7.9194    6.2557    0.0000 C   0  0
    7.1895    5.8372    0.0000 C   0  0
    6.4597    6.2557    0.0000 C   0  0
    5.7298    5.8372    0.0000 C   0  0
    5.0000    6.2557    0.0000 C   0  0
   16.3774    7.3969    0.0000 C   0  0
   15.6476    6.9799    0.0000 C   0  0
   14.9177    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4581    7.3969    0.0000 C   0  0
   12.7282    6.9799    0.0000 C   0  0
   11.9984    7.3969    0.0000 C   0  0
   11.2685    7.3969    0.0000 C   0  0
   10.5387    6.9799    0.0000 C   0  0
    9.8089    7.3969    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3492    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    6.9799    0.0000 C   0  0
    6.1596    7.3969    0.0000 C   0  0
    5.4298    6.9799    0.0000 C   0  0
   20.5902   10.0790    0.0000 C   0  0
   19.8604    9.6610    0.0000 C   0  0
   19.1306   10.0790    0.0000 C   0  0
   18.4007   10.0790    0.0000 C   0  0
   17.6709    9.6610    0.0000 C   0  0
   16.9410   10.0790    0.0000 C   0  0
   16.2112   10.0790    0.0000 C   0  0
   15.4813    9.6610    0.0000 C   0  0
   14.7515   10.0790    0.0000 C   0  0
   14.0217   10.0790    0.0000 C   0  0
   13.2918    9.6610    0.0000 C   0  0
   12.5620   10.0790    0.0000 C   0  0
   11.8321   10.0790    0.0000 C   0  0
   11.1023    9.6610    0.0000 C   0  0
   10.3724   10.0790    0.0000 C   0  0
    9.6426   10.0790    0.0000 C   0  0
    8.9128    9.6610    0.0000 C   0  0
    8.1829   10.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011247

> <Synonyms>
LMGL03011247

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011247

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23942

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7280    7.3969    0.0000 C   0  0
   20.0036    6.9799    0.0000 C   0  0  1  0  0  0
   19.2796    7.3969    0.0000 C   0  0
   18.5552    6.9799    0.0000 O   0  0
   17.8312    7.3969    0.0000 C   0  0
   17.8312    8.2339    0.0000 O   0  0
   19.5851    6.2557    0.0000 O   0  0
   18.8609    5.8372    0.0000 C   0  0
   18.8609    5.0000    0.0000 O   0  0
   18.1369    6.2557    0.0000 C   0  0
   17.1070    6.9799    0.0000 C   0  0
   20.7280    8.2332    0.0000 O   0  0
   21.3193    8.8245    0.0000 C   0  0
   21.3193    9.6608    0.0000 C   0  0
   22.0435    8.4063    0.0000 O   0  0
   17.4072    5.8372    0.0000 C   0  0
   16.6773    6.2557    0.0000 C   0  0
   15.9475    5.8372    0.0000 C   0  0
   15.2177    6.2557    0.0000 C   0  0
   14.4878    5.8372    0.0000 C   0  0
   13.7580    6.2557    0.0000 C   0  0
   13.0282    5.8372    0.0000 C   0  0
   12.2983    6.2557    0.0000 C   0  0
   11.5685    5.8372    0.0000 C   0  0
   10.8387    5.8372    0.0000 C   0  0
   10.1088    6.2557    0.0000 C   0  0
    9.3790    5.8372    0.0000 C   0  0
    8.6492    6.2557    0.0000 C   0  0
    7.9193    5.8372    0.0000 C   0  0
    7.1895    6.2557    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7298    6.2557    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3773    7.3969    0.0000 C   0  0
   15.6474    6.9799    0.0000 C   0  0
   14.9176    7.3969    0.0000 C   0  0
   14.1878    6.9799    0.0000 C   0  0
   13.4579    7.3969    0.0000 C   0  0
   12.7281    6.9799    0.0000 C   0  0
   11.9983    7.3969    0.0000 C   0  0
   11.2684    7.3969    0.0000 C   0  0
   10.5386    6.9799    0.0000 C   0  0
    9.8088    7.3969    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3491    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
    6.1596    6.9799    0.0000 C   0  0
    5.4298    7.3969    0.0000 C   0  0
   20.5900   10.0789    0.0000 C   0  0
   19.8602    9.6609    0.0000 C   0  0
   19.1304   10.0789    0.0000 C   0  0
   18.4005   10.0789    0.0000 C   0  0
   17.6707    9.6609    0.0000 C   0  0
   16.9409   10.0789    0.0000 C   0  0
   16.2110   10.0789    0.0000 C   0  0
   15.4812    9.6609    0.0000 C   0  0
   14.7514   10.0789    0.0000 C   0  0
   14.0215   10.0789    0.0000 C   0  0
   13.2917    9.6609    0.0000 C   0  0
   12.5619   10.0789    0.0000 C   0  0
   11.8320   10.0789    0.0000 C   0  0
   11.1022    9.6609    0.0000 C   0  0
   10.3724   10.0789    0.0000 C   0  0
    9.6425   10.0789    0.0000 C   0  0
    8.9127    9.6609    0.0000 C   0  0
    8.1829   10.0789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011248

> <Synonyms>
LMGL03011248

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011248

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23943

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8979    7.3774    0.0000 C   0  0
   20.1794    6.9638    0.0000 C   0  0  1  0  0  0
   19.4612    7.3774    0.0000 C   0  0
   18.7428    6.9638    0.0000 O   0  0
   18.0246    7.3774    0.0000 C   0  0
   18.0246    8.2076    0.0000 O   0  0
   19.7643    6.2455    0.0000 O   0  0
   19.0460    5.8304    0.0000 C   0  0
   19.0460    5.0000    0.0000 O   0  0
   18.3278    6.2455    0.0000 C   0  0
   17.3063    6.9638    0.0000 C   0  0
   20.8979    8.2069    0.0000 O   0  0
   21.4843    8.7935    0.0000 C   0  0
   21.4843    9.6229    0.0000 C   0  0
   22.2027    8.3786    0.0000 O   0  0
   17.6040    5.8304    0.0000 C   0  0
   16.8801    6.2455    0.0000 C   0  0
   16.1562    5.8304    0.0000 C   0  0
   15.4323    6.2455    0.0000 C   0  0
   14.7084    5.8304    0.0000 C   0  0
   13.9845    6.2455    0.0000 C   0  0
   13.2606    5.8304    0.0000 C   0  0
   12.5367    6.2455    0.0000 C   0  0
   11.8128    5.8304    0.0000 C   0  0
   11.0889    6.2455    0.0000 C   0  0
   10.3649    5.8304    0.0000 C   0  0
    9.6410    6.2455    0.0000 C   0  0
    8.9171    5.8304    0.0000 C   0  0
    8.1932    6.2455    0.0000 C   0  0
    7.4693    5.8304    0.0000 C   0  0
    6.7454    6.2455    0.0000 C   0  0
    6.0215    5.8304    0.0000 C   0  0
    5.2976    6.2455    0.0000 C   0  0
   16.5825    7.3774    0.0000 C   0  0
   15.8586    6.9638    0.0000 C   0  0
   15.1347    7.3774    0.0000 C   0  0
   14.4108    6.9638    0.0000 C   0  0
   13.6869    7.3774    0.0000 C   0  0
   12.9630    6.9638    0.0000 C   0  0
   12.2391    7.3774    0.0000 C   0  0
   11.5152    6.9638    0.0000 C   0  0
   10.7912    7.3774    0.0000 C   0  0
   10.0673    6.9638    0.0000 C   0  0
    9.3434    7.3774    0.0000 C   0  0
    8.6195    6.9638    0.0000 C   0  0
    7.8956    7.3774    0.0000 C   0  0
    7.1717    6.9638    0.0000 C   0  0
    6.4478    7.3774    0.0000 C   0  0
    5.7239    6.9638    0.0000 C   0  0
    5.0000    7.3774    0.0000 C   0  0
   20.7610   10.0377    0.0000 C   0  0
   20.0371    9.6230    0.0000 C   0  0
   19.3132   10.0377    0.0000 C   0  0
   18.5893   10.0377    0.0000 C   0  0
   17.8654    9.6230    0.0000 C   0  0
   17.1415   10.0377    0.0000 C   0  0
   16.4176   10.0377    0.0000 C   0  0
   15.6937    9.6230    0.0000 C   0  0
   14.9698   10.0377    0.0000 C   0  0
   14.2459   10.0377    0.0000 C   0  0
   13.5220    9.6230    0.0000 C   0  0
   12.7981   10.0377    0.0000 C   0  0
   12.0742   10.0377    0.0000 C   0  0
   11.3503    9.6230    0.0000 C   0  0
   10.6264   10.0377    0.0000 C   0  0
    9.9025   10.0377    0.0000 C   0  0
    9.1785    9.6230    0.0000 C   0  0
    8.4546   10.0377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011249

> <Synonyms>
LMGL03011249

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011249

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23944

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.1649    7.3542    0.0000 C   0  0
   20.4534    6.9446    0.0000 C   0  0  1  0  0  0
   19.7422    7.3542    0.0000 C   0  0
   19.0308    6.9446    0.0000 O   0  0
   18.3196    7.3542    0.0000 C   0  0
   18.3196    8.1763    0.0000 O   0  0
   20.0423    6.2334    0.0000 O   0  0
   19.3310    5.8223    0.0000 C   0  0
   19.3310    5.0000    0.0000 O   0  0
   18.6199    6.2334    0.0000 C   0  0
   17.6083    6.9446    0.0000 C   0  0
   21.1649    8.1756    0.0000 O   0  0
   21.7456    8.7564    0.0000 C   0  0
   21.7456    9.5778    0.0000 C   0  0
   22.4570    8.3457    0.0000 O   0  0
   17.9031    5.8223    0.0000 C   0  0
   17.1863    6.2334    0.0000 C   0  0
   16.4694    5.8223    0.0000 C   0  0
   15.7526    6.2334    0.0000 C   0  0
   15.0358    5.8223    0.0000 C   0  0
   14.3189    6.2334    0.0000 C   0  0
   13.6021    5.8223    0.0000 C   0  0
   12.8852    6.2334    0.0000 C   0  0
   12.1684    5.8223    0.0000 C   0  0
   11.4516    6.2334    0.0000 C   0  0
   10.7347    5.8223    0.0000 C   0  0
   10.0179    6.2334    0.0000 C   0  0
    9.3010    5.8223    0.0000 C   0  0
    8.5842    6.2334    0.0000 C   0  0
    7.8674    5.8223    0.0000 C   0  0
    7.1505    6.2334    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7168    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8916    7.3542    0.0000 C   0  0
   16.1747    6.9446    0.0000 C   0  0
   15.4579    7.3542    0.0000 C   0  0
   14.7411    6.9446    0.0000 C   0  0
   14.0242    7.3542    0.0000 C   0  0
   13.3074    6.9446    0.0000 C   0  0
   12.5905    7.3542    0.0000 C   0  0
   11.8737    6.9446    0.0000 C   0  0
   11.1569    7.3542    0.0000 C   0  0
   10.4400    6.9446    0.0000 C   0  0
    9.7232    7.3542    0.0000 C   0  0
    9.0063    6.9446    0.0000 C   0  0
    8.2895    7.3542    0.0000 C   0  0
    7.5727    6.9446    0.0000 C   0  0
    6.8558    7.3542    0.0000 C   0  0
   21.0294    9.9885    0.0000 C   0  0
   20.3125    9.5779    0.0000 C   0  0
   19.5957    9.9885    0.0000 C   0  0
   18.8788    9.5779    0.0000 C   0  0
   18.1620    9.9885    0.0000 C   0  0
   17.4451    9.5779    0.0000 C   0  0
   16.7283    9.9885    0.0000 C   0  0
   16.0115    9.5779    0.0000 C   0  0
   15.2946    9.9885    0.0000 C   0  0
   14.5778    9.5779    0.0000 C   0  0
   13.8609    9.9885    0.0000 C   0  0
   13.1441    9.5779    0.0000 C   0  0
   12.4273    9.9885    0.0000 C   0  0
   11.7104    9.5779    0.0000 C   0  0
   10.9936    9.9885    0.0000 C   0  0
   10.2767    9.5779    0.0000 C   0  0
    9.5599    9.9885    0.0000 C   0  0
    8.8431    9.5779    0.0000 C   0  0
    8.1262    9.9885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011250

> <Synonyms>
LMGL03011250

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011250

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
23945

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6340    7.3826    0.0000 C   0  0
   19.9140    6.9680    0.0000 C   0  0  1  0  0  0
   19.1943    7.3826    0.0000 C   0  0
   18.4742    6.9680    0.0000 O   0  0
   17.7545    7.3826    0.0000 C   0  0
   17.7545    8.2145    0.0000 O   0  0
   19.4980    6.2482    0.0000 O   0  0
   18.7781    5.8322    0.0000 C   0  0
   18.7781    5.0000    0.0000 O   0  0
   18.0584    6.2482    0.0000 C   0  0
   17.0347    6.9680    0.0000 C   0  0
   20.6340    8.2138    0.0000 O   0  0
   21.2218    8.8017    0.0000 C   0  0
   21.2218    9.6329    0.0000 C   0  0
   21.9417    8.3859    0.0000 O   0  0
   17.3330    5.8322    0.0000 C   0  0
   16.6076    6.2482    0.0000 C   0  0
   15.8821    5.8322    0.0000 C   0  0
   15.1566    5.8322    0.0000 C   0  0
   14.4311    6.2482    0.0000 C   0  0
   13.7057    5.8322    0.0000 C   0  0
   12.9802    5.8322    0.0000 C   0  0
   12.2547    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8038    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6274    5.8322    0.0000 C   0  0
    7.9019    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3093    7.3826    0.0000 C   0  0
   15.5838    6.9680    0.0000 C   0  0
   14.8584    7.3826    0.0000 C   0  0
   14.1329    6.9680    0.0000 C   0  0
   13.4074    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9565    7.3826    0.0000 C   0  0
   11.2310    7.3826    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7801    7.3826    0.0000 C   0  0
    9.0546    6.9680    0.0000 C   0  0
    8.3291    7.3826    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8782    7.3826    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
   20.4969   10.0486    0.0000 C   0  0
   19.7714    9.6330    0.0000 C   0  0
   19.0459   10.0486    0.0000 C   0  0
   18.3205    9.6330    0.0000 C   0  0
   17.5950   10.0486    0.0000 C   0  0
   16.8695    9.6330    0.0000 C   0  0
   16.1441   10.0486    0.0000 C   0  0
   15.4186    9.6330    0.0000 C   0  0
   14.6931   10.0486    0.0000 C   0  0
   13.9676    9.6330    0.0000 C   0  0
   13.2422   10.0486    0.0000 C   0  0
   12.5167    9.6330    0.0000 C   0  0
   11.7912   10.0486    0.0000 C   0  0
   11.0658    9.6330    0.0000 C   0  0
   10.3403   10.0486    0.0000 C   0  0
    9.6148    9.6330    0.0000 C   0  0
    8.8893   10.0486    0.0000 C   0  0
    8.1639    9.6330    0.0000 C   0  0
    7.4384   10.0486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011251

> <Synonyms>
LMGL03011251

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011251

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23946

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6338    7.3825    0.0000 C   0  0
   19.9138    6.9680    0.0000 C   0  0  1  0  0  0
   19.1941    7.3825    0.0000 C   0  0
   18.4741    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4978    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6338    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9415    8.3859    0.0000 O   0  0
   17.3329    5.8322    0.0000 C   0  0
   16.6074    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1565    5.8322    0.0000 C   0  0
   14.4310    6.2482    0.0000 C   0  0
   13.7055    5.8322    0.0000 C   0  0
   12.9801    5.8322    0.0000 C   0  0
   12.2546    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9018    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3092    7.3825    0.0000 C   0  0
   15.5837    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9564    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3825    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
    6.1527    7.3825    0.0000 C   0  0
   20.4967   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0458   10.0485    0.0000 C   0  0
   18.3203    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8694    9.6330    0.0000 C   0  0
   16.1439   10.0485    0.0000 C   0  0
   15.4184    9.6330    0.0000 C   0  0
   14.6930   10.0485    0.0000 C   0  0
   13.9675    9.6330    0.0000 C   0  0
   13.2421   10.0485    0.0000 C   0  0
   12.5166    9.6330    0.0000 C   0  0
   11.7911   10.0485    0.0000 C   0  0
   11.0657    9.6330    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
    7.4384   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011252

> <Synonyms>
LMGL03011252

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011252

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23947

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5392    7.3681    0.0000 C   0  0
   19.8236    6.9561    0.0000 C   0  0  1  0  0  0
   19.1082    7.3681    0.0000 C   0  0
   18.3925    6.9561    0.0000 O   0  0
   17.6772    7.3681    0.0000 C   0  0
   17.6772    8.1951    0.0000 O   0  0
   19.4100    6.2406    0.0000 O   0  0
   18.6946    5.8271    0.0000 C   0  0
   18.6946    5.0000    0.0000 O   0  0
   17.9792    6.2406    0.0000 C   0  0
   16.9617    6.9561    0.0000 C   0  0
   20.5392    8.1944    0.0000 O   0  0
   21.1234    8.7786    0.0000 C   0  0
   21.1234    9.6049    0.0000 C   0  0
   21.8389    8.3654    0.0000 O   0  0
   17.2582    5.8271    0.0000 C   0  0
   16.5372    6.2406    0.0000 C   0  0
   15.8161    5.8271    0.0000 C   0  0
   15.0950    6.2406    0.0000 C   0  0
   14.3739    5.8271    0.0000 C   0  0
   13.6529    6.2406    0.0000 C   0  0
   12.9318    6.2406    0.0000 C   0  0
   12.2107    5.8271    0.0000 C   0  0
   11.4897    6.2406    0.0000 C   0  0
   10.7686    6.2406    0.0000 C   0  0
   10.0475    5.8271    0.0000 C   0  0
    9.3264    6.2406    0.0000 C   0  0
    8.6054    6.2406    0.0000 C   0  0
    7.8843    5.8271    0.0000 C   0  0
    7.1632    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.2407    7.3681    0.0000 C   0  0
   15.5196    6.9561    0.0000 C   0  0
   14.7986    7.3681    0.0000 C   0  0
   14.0775    6.9561    0.0000 C   0  0
   13.3564    7.3681    0.0000 C   0  0
   12.6354    6.9561    0.0000 C   0  0
   11.9143    7.3681    0.0000 C   0  0
   11.1932    6.9561    0.0000 C   0  0
   10.4721    7.3681    0.0000 C   0  0
    9.7511    6.9561    0.0000 C   0  0
    9.0300    7.3681    0.0000 C   0  0
    8.3089    6.9561    0.0000 C   0  0
    7.5878    7.3681    0.0000 C   0  0
    6.8668    6.9561    0.0000 C   0  0
    6.1457    7.3681    0.0000 C   0  0
    5.4246    6.9561    0.0000 C   0  0
   20.4029   10.0180    0.0000 C   0  0
   19.6818    9.6050    0.0000 C   0  0
   18.9608   10.0180    0.0000 C   0  0
   18.2397    9.6050    0.0000 C   0  0
   17.5186   10.0180    0.0000 C   0  0
   16.7976    9.6050    0.0000 C   0  0
   16.0765   10.0180    0.0000 C   0  0
   15.3554    9.6050    0.0000 C   0  0
   14.6343   10.0180    0.0000 C   0  0
   13.9133    9.6050    0.0000 C   0  0
   13.1922   10.0180    0.0000 C   0  0
   12.4711    9.6050    0.0000 C   0  0
   11.7500   10.0180    0.0000 C   0  0
   11.0290    9.6050    0.0000 C   0  0
   10.3079   10.0180    0.0000 C   0  0
    9.5868    9.6050    0.0000 C   0  0
    8.8658   10.0180    0.0000 C   0  0
    8.1447    9.6050    0.0000 C   0  0
    7.4236   10.0180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011253

> <Synonyms>
LMGL03011253

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011253

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23948

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5390    7.3681    0.0000 C   0  0
   19.8234    6.9561    0.0000 C   0  0  1  0  0  0
   19.1080    7.3681    0.0000 C   0  0
   18.3923    6.9561    0.0000 O   0  0
   17.6770    7.3681    0.0000 C   0  0
   17.6770    8.1950    0.0000 O   0  0
   19.4098    6.2406    0.0000 O   0  0
   18.6944    5.8271    0.0000 C   0  0
   18.6944    5.0000    0.0000 O   0  0
   17.9790    6.2406    0.0000 C   0  0
   16.9615    6.9561    0.0000 C   0  0
   20.5390    8.1943    0.0000 O   0  0
   21.1232    8.7786    0.0000 C   0  0
   21.1232    9.6048    0.0000 C   0  0
   21.8387    8.3654    0.0000 O   0  0
   17.2581    5.8271    0.0000 C   0  0
   16.5370    6.2406    0.0000 C   0  0
   15.8159    5.8271    0.0000 C   0  0
   15.0949    6.2406    0.0000 C   0  0
   14.3738    5.8271    0.0000 C   0  0
   13.6528    6.2406    0.0000 C   0  0
   12.9317    5.8271    0.0000 C   0  0
   12.2106    6.2406    0.0000 C   0  0
   11.4896    5.8271    0.0000 C   0  0
   10.7685    5.8271    0.0000 C   0  0
   10.0474    6.2406    0.0000 C   0  0
    9.3264    5.8271    0.0000 C   0  0
    8.6053    5.8271    0.0000 C   0  0
    7.8843    6.2406    0.0000 C   0  0
    7.1632    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7211    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2406    7.3681    0.0000 C   0  0
   15.5195    6.9561    0.0000 C   0  0
   14.7984    7.3681    0.0000 C   0  0
   14.0774    6.9561    0.0000 C   0  0
   13.3563    7.3681    0.0000 C   0  0
   12.6353    6.9561    0.0000 C   0  0
   11.9142    7.3681    0.0000 C   0  0
   11.1931    7.3681    0.0000 C   0  0
   10.4721    6.9561    0.0000 C   0  0
    9.7510    7.3681    0.0000 C   0  0
    9.0299    6.9561    0.0000 C   0  0
    8.3089    7.3681    0.0000 C   0  0
    7.5878    6.9561    0.0000 C   0  0
    6.8668    7.3681    0.0000 C   0  0
    6.1457    6.9561    0.0000 C   0  0
    5.4246    7.3681    0.0000 C   0  0
   20.4027   10.0179    0.0000 C   0  0
   19.6816    9.6049    0.0000 C   0  0
   18.9606   10.0179    0.0000 C   0  0
   18.2395    9.6049    0.0000 C   0  0
   17.5185   10.0179    0.0000 C   0  0
   16.7974    9.6049    0.0000 C   0  0
   16.0763   10.0179    0.0000 C   0  0
   15.3553    9.6049    0.0000 C   0  0
   14.6342   10.0179    0.0000 C   0  0
   13.9131    9.6049    0.0000 C   0  0
   13.1921   10.0179    0.0000 C   0  0
   12.4710    9.6049    0.0000 C   0  0
   11.7500   10.0179    0.0000 C   0  0
   11.0289    9.6049    0.0000 C   0  0
   10.3078   10.0179    0.0000 C   0  0
    9.5868    9.6049    0.0000 C   0  0
    8.8657   10.0179    0.0000 C   0  0
    8.1446    9.6049    0.0000 C   0  0
    7.4236   10.0179    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011254

> <Synonyms>
LMGL03011254

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011254

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23949

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5388    7.3681    0.0000 C   0  0
   19.8232    6.9561    0.0000 C   0  0  1  0  0  0
   19.1078    7.3681    0.0000 C   0  0
   18.3922    6.9561    0.0000 O   0  0
   17.6768    7.3681    0.0000 C   0  0
   17.6768    8.1950    0.0000 O   0  0
   19.4097    6.2406    0.0000 O   0  0
   18.6942    5.8271    0.0000 C   0  0
   18.6942    5.0000    0.0000 O   0  0
   17.9789    6.2406    0.0000 C   0  0
   16.9614    6.9561    0.0000 C   0  0
   20.5388    8.1943    0.0000 O   0  0
   21.1230    8.7785    0.0000 C   0  0
   21.1230    9.6047    0.0000 C   0  0
   21.8385    8.3653    0.0000 O   0  0
   17.2579    5.8271    0.0000 C   0  0
   16.5369    6.2406    0.0000 C   0  0
   15.8158    5.8271    0.0000 C   0  0
   15.0947    6.2406    0.0000 C   0  0
   14.3737    5.8271    0.0000 C   0  0
   13.6526    6.2406    0.0000 C   0  0
   12.9316    5.8271    0.0000 C   0  0
   12.2105    6.2406    0.0000 C   0  0
   11.4895    5.8271    0.0000 C   0  0
   10.7684    5.8271    0.0000 C   0  0
   10.0474    6.2406    0.0000 C   0  0
    9.3263    5.8271    0.0000 C   0  0
    8.6053    6.2406    0.0000 C   0  0
    7.8842    5.8271    0.0000 C   0  0
    7.1632    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7211    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.2404    7.3681    0.0000 C   0  0
   15.5194    6.9561    0.0000 C   0  0
   14.7983    7.3681    0.0000 C   0  0
   14.0773    6.9561    0.0000 C   0  0
   13.3562    7.3681    0.0000 C   0  0
   12.6352    6.9561    0.0000 C   0  0
   11.9141    7.3681    0.0000 C   0  0
   11.1930    7.3681    0.0000 C   0  0
   10.4720    6.9561    0.0000 C   0  0
    9.7509    7.3681    0.0000 C   0  0
    9.0299    7.3681    0.0000 C   0  0
    8.3088    6.9561    0.0000 C   0  0
    7.5878    7.3681    0.0000 C   0  0
    6.8667    6.9561    0.0000 C   0  0
    6.1457    7.3681    0.0000 C   0  0
    5.4246    6.9561    0.0000 C   0  0
   20.4025   10.0178    0.0000 C   0  0
   19.6814    9.6048    0.0000 C   0  0
   18.9604   10.0178    0.0000 C   0  0
   18.2393    9.6048    0.0000 C   0  0
   17.5183   10.0178    0.0000 C   0  0
   16.7972    9.6048    0.0000 C   0  0
   16.0762   10.0178    0.0000 C   0  0
   15.3551    9.6048    0.0000 C   0  0
   14.6341   10.0178    0.0000 C   0  0
   13.9130    9.6048    0.0000 C   0  0
   13.1920   10.0178    0.0000 C   0  0
   12.4709    9.6048    0.0000 C   0  0
   11.7499   10.0178    0.0000 C   0  0
   11.0288    9.6048    0.0000 C   0  0
   10.3078   10.0178    0.0000 C   0  0
    9.5867    9.6048    0.0000 C   0  0
    8.8656   10.0178    0.0000 C   0  0
    8.1446    9.6048    0.0000 C   0  0
    7.4235   10.0178    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011255

> <Synonyms>
LMGL03011255

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011255

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23950

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5386    7.3680    0.0000 C   0  0
   19.8230    6.9560    0.0000 C   0  0  1  0  0  0
   19.1076    7.3680    0.0000 C   0  0
   18.3920    6.9560    0.0000 O   0  0
   17.6767    7.3680    0.0000 C   0  0
   17.6767    8.1949    0.0000 O   0  0
   19.4095    6.2406    0.0000 O   0  0
   18.6940    5.8271    0.0000 C   0  0
   18.6940    5.0000    0.0000 O   0  0
   17.9787    6.2406    0.0000 C   0  0
   16.9612    6.9560    0.0000 C   0  0
   20.5386    8.1942    0.0000 O   0  0
   21.1227    8.7785    0.0000 C   0  0
   21.1227    9.6047    0.0000 C   0  0
   21.8383    8.3653    0.0000 O   0  0
   17.2577    5.8271    0.0000 C   0  0
   16.5367    6.2406    0.0000 C   0  0
   15.8157    5.8271    0.0000 C   0  0
   15.0946    6.2406    0.0000 C   0  0
   14.3736    5.8271    0.0000 C   0  0
   13.6525    6.2406    0.0000 C   0  0
   12.9315    5.8271    0.0000 C   0  0
   12.2104    6.2406    0.0000 C   0  0
   11.4894    5.8271    0.0000 C   0  0
   10.7684    6.2406    0.0000 C   0  0
   10.0473    5.8271    0.0000 C   0  0
    9.3263    6.2406    0.0000 C   0  0
    8.6052    5.8271    0.0000 C   0  0
    7.8842    6.2406    0.0000 C   0  0
    7.1631    5.8271    0.0000 C   0  0
    6.4421    6.2406    0.0000 C   0  0
    5.7210    5.8271    0.0000 C   0  0
    5.0000    6.2406    0.0000 C   0  0
   16.2403    7.3680    0.0000 C   0  0
   15.5192    6.9560    0.0000 C   0  0
   14.7982    7.3680    0.0000 C   0  0
   14.0771    6.9560    0.0000 C   0  0
   13.3561    7.3680    0.0000 C   0  0
   12.6351    6.9560    0.0000 C   0  0
   11.9140    7.3680    0.0000 C   0  0
   11.1930    7.3680    0.0000 C   0  0
   10.4719    6.9560    0.0000 C   0  0
    9.7509    7.3680    0.0000 C   0  0
    9.0298    7.3680    0.0000 C   0  0
    8.3088    6.9560    0.0000 C   0  0
    7.5877    7.3680    0.0000 C   0  0
    6.8667    7.3680    0.0000 C   0  0
    6.1457    6.9560    0.0000 C   0  0
    5.4246    7.3680    0.0000 C   0  0
   20.4023   10.0178    0.0000 C   0  0
   19.6813    9.6048    0.0000 C   0  0
   18.9602   10.0178    0.0000 C   0  0
   18.2392    9.6048    0.0000 C   0  0
   17.5181   10.0178    0.0000 C   0  0
   16.7971    9.6048    0.0000 C   0  0
   16.0760   10.0178    0.0000 C   0  0
   15.3550    9.6048    0.0000 C   0  0
   14.6339   10.0178    0.0000 C   0  0
   13.9129    9.6048    0.0000 C   0  0
   13.1919   10.0178    0.0000 C   0  0
   12.4708    9.6048    0.0000 C   0  0
   11.7498   10.0178    0.0000 C   0  0
   11.0287    9.6048    0.0000 C   0  0
   10.3077   10.0178    0.0000 C   0  0
    9.5866    9.6048    0.0000 C   0  0
    8.8656   10.0178    0.0000 C   0  0
    8.1446    9.6048    0.0000 C   0  0
    7.4235   10.0178    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011256

> <Synonyms>
LMGL03011256

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011256

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23951

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7431    7.3543    0.0000 C   0  0
   20.0316    6.9447    0.0000 C   0  0  1  0  0  0
   19.3205    7.3543    0.0000 C   0  0
   18.6090    6.9447    0.0000 O   0  0
   17.8978    7.3543    0.0000 C   0  0
   17.8978    8.1764    0.0000 O   0  0
   19.6205    6.2334    0.0000 O   0  0
   18.9093    5.8223    0.0000 C   0  0
   18.9093    5.0000    0.0000 O   0  0
   18.1981    6.2334    0.0000 C   0  0
   17.1865    6.9447    0.0000 C   0  0
   20.7431    8.1757    0.0000 O   0  0
   21.3239    8.7565    0.0000 C   0  0
   21.3239    9.5779    0.0000 C   0  0
   22.0353    8.3457    0.0000 O   0  0
   17.4813    5.8223    0.0000 C   0  0
   16.7645    6.2334    0.0000 C   0  0
   16.0476    5.8223    0.0000 C   0  0
   15.3307    6.2334    0.0000 C   0  0
   14.6139    5.8223    0.0000 C   0  0
   13.8970    6.2334    0.0000 C   0  0
   13.1802    5.8223    0.0000 C   0  0
   12.4633    6.2334    0.0000 C   0  0
   11.7464    5.8223    0.0000 C   0  0
   11.0296    6.2334    0.0000 C   0  0
   10.3127    5.8223    0.0000 C   0  0
    9.5959    6.2334    0.0000 C   0  0
    8.8790    5.8223    0.0000 C   0  0
    8.1621    6.2334    0.0000 C   0  0
    7.4453    5.8223    0.0000 C   0  0
    6.7284    6.2334    0.0000 C   0  0
    6.0116    5.8223    0.0000 C   0  0
   16.4698    7.3543    0.0000 C   0  0
   15.7529    6.9447    0.0000 C   0  0
   15.0360    7.3543    0.0000 C   0  0
   14.3192    6.9447    0.0000 C   0  0
   13.6023    7.3543    0.0000 C   0  0
   12.8855    6.9447    0.0000 C   0  0
   12.1686    7.3543    0.0000 C   0  0
   11.4517    6.9447    0.0000 C   0  0
   10.7349    7.3543    0.0000 C   0  0
   10.0180    6.9447    0.0000 C   0  0
    9.3012    7.3543    0.0000 C   0  0
    8.5843    6.9447    0.0000 C   0  0
    7.8674    7.3543    0.0000 C   0  0
    7.1506    6.9447    0.0000 C   0  0
    6.4337    7.3543    0.0000 C   0  0
    5.7169    6.9447    0.0000 C   0  0
    5.0000    7.3543    0.0000 C   0  0
   20.6076    9.9886    0.0000 C   0  0
   19.8908    9.5780    0.0000 C   0  0
   19.1739    9.9886    0.0000 C   0  0
   18.4570    9.5780    0.0000 C   0  0
   17.7402    9.9886    0.0000 C   0  0
   17.0233    9.5780    0.0000 C   0  0
   16.3065    9.9886    0.0000 C   0  0
   15.5896    9.5780    0.0000 C   0  0
   14.8727    9.9886    0.0000 C   0  0
   14.1559    9.5780    0.0000 C   0  0
   13.4390    9.9886    0.0000 C   0  0
   12.7222    9.5780    0.0000 C   0  0
   12.0053    9.9886    0.0000 C   0  0
   11.2885    9.5780    0.0000 C   0  0
   10.5716    9.9886    0.0000 C   0  0
    9.8547    9.5780    0.0000 C   0  0
    9.1379    9.9886    0.0000 C   0  0
    8.4210    9.5780    0.0000 C   0  0
    7.7042    9.9886    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011257

> <Synonyms>
LMGL03011257

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011257

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23952

> <Molecular_Formula>
C62H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8811    7.3541    0.0000 C   0  0
   21.1697    6.9446    0.0000 C   0  0  1  0  0  0
   20.4586    7.3541    0.0000 C   0  0
   19.7471    6.9446    0.0000 O   0  0
   19.0360    7.3541    0.0000 C   0  0
   19.0360    8.1762    0.0000 O   0  0
   20.7586    6.2333    0.0000 O   0  0
   20.0474    5.8222    0.0000 C   0  0
   20.0474    5.0000    0.0000 O   0  0
   19.3362    6.2333    0.0000 C   0  0
   18.3247    6.9446    0.0000 C   0  0
   21.8811    8.1755    0.0000 O   0  0
   22.4619    8.7563    0.0000 C   0  0
   22.4619    9.5777    0.0000 C   0  0
   23.1732    8.3455    0.0000 O   0  0
   18.6195    5.8222    0.0000 C   0  0
   17.9027    6.2333    0.0000 C   0  0
   17.1859    5.8222    0.0000 C   0  0
   16.4691    6.2333    0.0000 C   0  0
   15.7523    5.8222    0.0000 C   0  0
   15.0354    6.2333    0.0000 C   0  0
   14.3186    5.8222    0.0000 C   0  0
   13.6018    6.2333    0.0000 C   0  0
   12.8850    5.8222    0.0000 C   0  0
   12.1682    6.2333    0.0000 C   0  0
   11.4514    5.8222    0.0000 C   0  0
   10.7345    6.2333    0.0000 C   0  0
   10.0177    5.8222    0.0000 C   0  0
    9.3009    6.2333    0.0000 C   0  0
    8.5841    5.8222    0.0000 C   0  0
    7.8673    6.2333    0.0000 C   0  0
    7.1505    5.8222    0.0000 C   0  0
    6.4336    6.2333    0.0000 C   0  0
    5.7168    5.8222    0.0000 C   0  0
    5.0000    6.2333    0.0000 C   0  0
   17.6080    7.3541    0.0000 C   0  0
   16.8912    6.9446    0.0000 C   0  0
   16.1744    7.3541    0.0000 C   0  0
   15.4576    6.9446    0.0000 C   0  0
   14.7408    7.3541    0.0000 C   0  0
   14.0239    6.9446    0.0000 C   0  0
   13.3071    7.3541    0.0000 C   0  0
   12.5903    6.9446    0.0000 C   0  0
   11.8735    7.3541    0.0000 C   0  0
   11.1567    6.9446    0.0000 C   0  0
   10.4398    7.3541    0.0000 C   0  0
    9.7230    6.9446    0.0000 C   0  0
    9.0062    7.3541    0.0000 C   0  0
    8.2894    6.9446    0.0000 C   0  0
   21.7456    9.9884    0.0000 C   0  0
   21.0288    9.5778    0.0000 C   0  0
   20.3120    9.9884    0.0000 C   0  0
   19.5952    9.5778    0.0000 C   0  0
   18.8784    9.9884    0.0000 C   0  0
   18.1616    9.5778    0.0000 C   0  0
   17.4447    9.9884    0.0000 C   0  0
   16.7279    9.5778    0.0000 C   0  0
   16.0111    9.9884    0.0000 C   0  0
   15.2943    9.5778    0.0000 C   0  0
   14.5775    9.9884    0.0000 C   0  0
   13.8607    9.5778    0.0000 C   0  0
   13.1438    9.9884    0.0000 C   0  0
   12.4270    9.5778    0.0000 C   0  0
   11.7102    9.9884    0.0000 C   0  0
   10.9934    9.5778    0.0000 C   0  0
   10.2766    9.9884    0.0000 C   0  0
    9.5598    9.5778    0.0000 C   0  0
    8.8429    9.9884    0.0000 C   0  0
    8.1261    9.5778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011258

> <Synonyms>
LMGL03011258

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011258

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
23953

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.1961    7.3588    0.0000 C   0  0
   20.4833    6.9484    0.0000 C   0  0  1  0  0  0
   19.7707    7.3588    0.0000 C   0  0
   19.0579    6.9484    0.0000 O   0  0
   18.3454    7.3588    0.0000 C   0  0
   18.3454    8.1824    0.0000 O   0  0
   20.0714    6.2357    0.0000 O   0  0
   19.3587    5.8239    0.0000 C   0  0
   19.3587    5.0000    0.0000 O   0  0
   18.6462    6.2357    0.0000 C   0  0
   17.6327    6.9484    0.0000 C   0  0
   21.1961    8.1817    0.0000 O   0  0
   21.7780    8.7637    0.0000 C   0  0
   21.7780    9.5867    0.0000 C   0  0
   22.4907    8.3521    0.0000 O   0  0
   17.9281    5.8239    0.0000 C   0  0
   17.2099    6.2357    0.0000 C   0  0
   16.4916    5.8239    0.0000 C   0  0
   15.7734    6.2357    0.0000 C   0  0
   15.0552    5.8239    0.0000 C   0  0
   14.3369    6.2357    0.0000 C   0  0
   13.6187    5.8239    0.0000 C   0  0
   12.9005    6.2357    0.0000 C   0  0
   12.1823    5.8239    0.0000 C   0  0
   11.4640    6.2357    0.0000 C   0  0
   10.7458    5.8239    0.0000 C   0  0
   10.0276    6.2357    0.0000 C   0  0
    9.3094    5.8239    0.0000 C   0  0
    8.5911    6.2357    0.0000 C   0  0
    7.8729    5.8239    0.0000 C   0  0
    7.1547    6.2357    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.9146    7.3588    0.0000 C   0  0
   16.1964    6.9484    0.0000 C   0  0
   15.4781    7.3588    0.0000 C   0  0
   14.7599    6.9484    0.0000 C   0  0
   14.0417    7.3588    0.0000 C   0  0
   13.3234    6.9484    0.0000 C   0  0
   12.6052    7.3588    0.0000 C   0  0
   11.8870    7.3588    0.0000 C   0  0
   11.1688    6.9484    0.0000 C   0  0
   10.4505    7.3588    0.0000 C   0  0
    9.7323    6.9484    0.0000 C   0  0
    9.0141    7.3588    0.0000 C   0  0
    8.2959    6.9484    0.0000 C   0  0
    7.5776    7.3588    0.0000 C   0  0
   21.0603    9.9982    0.0000 C   0  0
   20.3421    9.5868    0.0000 C   0  0
   19.6239    9.9982    0.0000 C   0  0
   18.9057    9.5868    0.0000 C   0  0
   18.1874    9.9982    0.0000 C   0  0
   17.4692    9.5868    0.0000 C   0  0
   16.7510    9.9982    0.0000 C   0  0
   16.0328    9.5868    0.0000 C   0  0
   15.3145    9.9982    0.0000 C   0  0
   14.5963    9.5868    0.0000 C   0  0
   13.8781    9.9982    0.0000 C   0  0
   13.1599    9.5868    0.0000 C   0  0
   12.4416    9.9982    0.0000 C   0  0
   11.7234    9.5868    0.0000 C   0  0
   11.0052    9.9982    0.0000 C   0  0
   10.2869    9.5868    0.0000 C   0  0
    9.5687    9.9982    0.0000 C   0  0
    8.8505    9.5868    0.0000 C   0  0
    8.1323    9.9982    0.0000 C   0  0
    7.4140    9.5868    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011259

> <Synonyms>
LMGL03011259

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011259

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
23954

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6003    7.3774    0.0000 C   0  0
   19.8819    6.9638    0.0000 C   0  0  1  0  0  0
   19.1637    7.3774    0.0000 C   0  0
   18.4452    6.9638    0.0000 O   0  0
   17.7270    7.3774    0.0000 C   0  0
   17.7270    8.2076    0.0000 O   0  0
   19.4667    6.2455    0.0000 O   0  0
   18.7484    5.8304    0.0000 C   0  0
   18.7484    5.0000    0.0000 O   0  0
   18.0303    6.2455    0.0000 C   0  0
   17.0087    6.9638    0.0000 C   0  0
   20.6003    8.2069    0.0000 O   0  0
   21.1868    8.7935    0.0000 C   0  0
   21.1868    9.6230    0.0000 C   0  0
   21.9052    8.3786    0.0000 O   0  0
   17.3065    5.8304    0.0000 C   0  0
   16.5825    6.2455    0.0000 C   0  0
   15.8586    5.8304    0.0000 C   0  0
   15.1347    5.8304    0.0000 C   0  0
   14.4108    6.2455    0.0000 C   0  0
   13.6869    5.8304    0.0000 C   0  0
   12.9630    5.8304    0.0000 C   0  0
   12.2391    6.2455    0.0000 C   0  0
   11.5152    5.8304    0.0000 C   0  0
   10.7913    5.8304    0.0000 C   0  0
   10.0674    6.2455    0.0000 C   0  0
    9.3435    5.8304    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2849    7.3774    0.0000 C   0  0
   15.5610    6.9638    0.0000 C   0  0
   14.8371    7.3774    0.0000 C   0  0
   14.1132    6.9638    0.0000 C   0  0
   13.3893    7.3774    0.0000 C   0  0
   12.6654    6.9638    0.0000 C   0  0
   11.9415    7.3774    0.0000 C   0  0
   11.2176    6.9638    0.0000 C   0  0
   10.4937    7.3774    0.0000 C   0  0
    9.7698    6.9638    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4635   10.0377    0.0000 C   0  0
   19.7396    9.6231    0.0000 C   0  0
   19.0157   10.0377    0.0000 C   0  0
   18.2918    9.6231    0.0000 C   0  0
   17.5679   10.0377    0.0000 C   0  0
   16.8440    9.6231    0.0000 C   0  0
   16.1200   10.0377    0.0000 C   0  0
   15.3961    9.6231    0.0000 C   0  0
   14.6722   10.0377    0.0000 C   0  0
   13.9483    9.6231    0.0000 C   0  0
   13.2244   10.0377    0.0000 C   0  0
   12.5005    9.6231    0.0000 C   0  0
   11.7766   10.0377    0.0000 C   0  0
   11.0527    9.6231    0.0000 C   0  0
   10.3288   10.0377    0.0000 C   0  0
    9.6049    9.6231    0.0000 C   0  0
    8.8810   10.0377    0.0000 C   0  0
    8.1570    9.6231    0.0000 C   0  0
    7.4331   10.0377    0.0000 C   0  0
    6.7092    9.6231    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011260

> <Synonyms>
LMGL03011260

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011260

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23955

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6001    7.3774    0.0000 C   0  0
   19.8817    6.9638    0.0000 C   0  0  1  0  0  0
   19.1635    7.3774    0.0000 C   0  0
   18.4450    6.9638    0.0000 O   0  0
   17.7269    7.3774    0.0000 C   0  0
   17.7269    8.2076    0.0000 O   0  0
   19.4665    6.2455    0.0000 O   0  0
   18.7483    5.8304    0.0000 C   0  0
   18.7483    5.0000    0.0000 O   0  0
   18.0301    6.2455    0.0000 C   0  0
   17.0086    6.9638    0.0000 C   0  0
   20.6001    8.2069    0.0000 O   0  0
   21.1866    8.7934    0.0000 C   0  0
   21.1866    9.6229    0.0000 C   0  0
   21.9050    8.3786    0.0000 O   0  0
   17.3063    5.8304    0.0000 C   0  0
   16.5824    6.2455    0.0000 C   0  0
   15.8585    5.8304    0.0000 C   0  0
   15.1346    5.8304    0.0000 C   0  0
   14.4107    6.2455    0.0000 C   0  0
   13.6868    5.8304    0.0000 C   0  0
   12.9629    5.8304    0.0000 C   0  0
   12.2390    6.2455    0.0000 C   0  0
   11.5151    5.8304    0.0000 C   0  0
   10.7912    5.8304    0.0000 C   0  0
   10.0673    6.2455    0.0000 C   0  0
    9.3434    5.8304    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2848    7.3774    0.0000 C   0  0
   15.5609    6.9638    0.0000 C   0  0
   14.8370    7.3774    0.0000 C   0  0
   14.1131    6.9638    0.0000 C   0  0
   13.3892    7.3774    0.0000 C   0  0
   12.6653    6.9638    0.0000 C   0  0
   11.9414    7.3774    0.0000 C   0  0
   11.2175    7.3774    0.0000 C   0  0
   10.4936    6.9638    0.0000 C   0  0
    9.7697    7.3774    0.0000 C   0  0
    9.0458    6.9638    0.0000 C   0  0
    8.3219    7.3774    0.0000 C   0  0
    7.5980    6.9638    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9638    0.0000 C   0  0
   20.4633   10.0376    0.0000 C   0  0
   19.7394    9.6230    0.0000 C   0  0
   19.0155   10.0376    0.0000 C   0  0
   18.2916    9.6230    0.0000 C   0  0
   17.5677   10.0376    0.0000 C   0  0
   16.8438    9.6230    0.0000 C   0  0
   16.1199   10.0376    0.0000 C   0  0
   15.3960    9.6230    0.0000 C   0  0
   14.6721   10.0376    0.0000 C   0  0
   13.9482    9.6230    0.0000 C   0  0
   13.2243   10.0376    0.0000 C   0  0
   12.5004    9.6230    0.0000 C   0  0
   11.7765   10.0376    0.0000 C   0  0
   11.0526    9.6230    0.0000 C   0  0
   10.3287   10.0376    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0376    0.0000 C   0  0
    8.1570    9.6230    0.0000 C   0  0
    7.4331   10.0376    0.0000 C   0  0
    6.7092    9.6230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011261

> <Synonyms>
LMGL03011261

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011261

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23956

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5999    7.3774    0.0000 C   0  0
   19.8815    6.9638    0.0000 C   0  0  1  0  0  0
   19.1633    7.3774    0.0000 C   0  0
   18.4448    6.9638    0.0000 O   0  0
   17.7267    7.3774    0.0000 C   0  0
   17.7267    8.2075    0.0000 O   0  0
   19.4663    6.2455    0.0000 O   0  0
   18.7481    5.8304    0.0000 C   0  0
   18.7481    5.0000    0.0000 O   0  0
   18.0299    6.2455    0.0000 C   0  0
   17.0084    6.9638    0.0000 C   0  0
   20.5999    8.2068    0.0000 O   0  0
   21.1864    8.7934    0.0000 C   0  0
   21.1864    9.6228    0.0000 C   0  0
   21.9047    8.3786    0.0000 O   0  0
   17.3061    5.8304    0.0000 C   0  0
   16.5822    6.2455    0.0000 C   0  0
   15.8583    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4106    5.8304    0.0000 C   0  0
   13.6867    6.2455    0.0000 C   0  0
   12.9628    6.2455    0.0000 C   0  0
   12.2389    5.8304    0.0000 C   0  0
   11.5150    6.2455    0.0000 C   0  0
   10.7911    6.2455    0.0000 C   0  0
   10.0672    5.8304    0.0000 C   0  0
    9.3433    6.2455    0.0000 C   0  0
    8.6194    6.2455    0.0000 C   0  0
    7.8956    5.8304    0.0000 C   0  0
    7.1717    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2846    7.3774    0.0000 C   0  0
   15.5607    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3891    7.3774    0.0000 C   0  0
   12.6652    6.9638    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9638    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    7.3774    0.0000 C   0  0
    8.3218    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4631   10.0376    0.0000 C   0  0
   19.7392    9.6229    0.0000 C   0  0
   19.0153   10.0376    0.0000 C   0  0
   18.2914    9.6229    0.0000 C   0  0
   17.5675   10.0376    0.0000 C   0  0
   16.8436    9.6229    0.0000 C   0  0
   16.1198   10.0376    0.0000 C   0  0
   15.3959    9.6229    0.0000 C   0  0
   14.6720   10.0376    0.0000 C   0  0
   13.9481    9.6229    0.0000 C   0  0
   13.2242   10.0376    0.0000 C   0  0
   12.5003    9.6229    0.0000 C   0  0
   11.7764   10.0376    0.0000 C   0  0
   11.0525    9.6229    0.0000 C   0  0
   10.3286   10.0376    0.0000 C   0  0
    9.6047    9.6229    0.0000 C   0  0
    8.8809   10.0376    0.0000 C   0  0
    8.1570    9.6229    0.0000 C   0  0
    7.4331   10.0376    0.0000 C   0  0
    6.7092    9.6229    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011262

> <Synonyms>
LMGL03011262

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011262

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23957

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5076    7.3633    0.0000 C   0  0
   19.7934    6.9521    0.0000 C   0  0  1  0  0  0
   19.0795    7.3633    0.0000 C   0  0
   18.3653    6.9521    0.0000 O   0  0
   17.6513    7.3633    0.0000 C   0  0
   17.6513    8.1885    0.0000 O   0  0
   19.3807    6.2381    0.0000 O   0  0
   18.6667    5.8254    0.0000 C   0  0
   18.6667    5.0000    0.0000 O   0  0
   17.9528    6.2381    0.0000 C   0  0
   16.9373    6.9521    0.0000 C   0  0
   20.5076    8.1878    0.0000 O   0  0
   21.0906    8.7709    0.0000 C   0  0
   21.0906    9.5955    0.0000 C   0  0
   21.8047    8.3586    0.0000 O   0  0
   17.2333    5.8254    0.0000 C   0  0
   16.5137    6.2381    0.0000 C   0  0
   15.7941    5.8254    0.0000 C   0  0
   15.0745    6.2381    0.0000 C   0  0
   14.3549    5.8254    0.0000 C   0  0
   13.6353    6.2381    0.0000 C   0  0
   12.9157    5.8254    0.0000 C   0  0
   12.1960    6.2381    0.0000 C   0  0
   11.4764    5.8254    0.0000 C   0  0
   10.7568    5.8254    0.0000 C   0  0
   10.0372    6.2381    0.0000 C   0  0
    9.3176    5.8254    0.0000 C   0  0
    8.5980    5.8254    0.0000 C   0  0
    7.8784    6.2381    0.0000 C   0  0
    7.1588    5.8254    0.0000 C   0  0
    6.4392    6.2381    0.0000 C   0  0
    5.7196    5.8254    0.0000 C   0  0
    5.0000    6.2381    0.0000 C   0  0
   16.2178    7.3633    0.0000 C   0  0
   15.4982    6.9521    0.0000 C   0  0
   14.7786    7.3633    0.0000 C   0  0
   14.0590    6.9521    0.0000 C   0  0
   13.3394    7.3633    0.0000 C   0  0
   12.6198    6.9521    0.0000 C   0  0
   11.9002    7.3633    0.0000 C   0  0
   11.1806    6.9521    0.0000 C   0  0
   10.4610    7.3633    0.0000 C   0  0
    9.7414    6.9521    0.0000 C   0  0
    9.0218    7.3633    0.0000 C   0  0
    8.3022    6.9521    0.0000 C   0  0
    7.5826    7.3633    0.0000 C   0  0
    6.8630    6.9521    0.0000 C   0  0
    6.1434    7.3633    0.0000 C   0  0
    5.4238    6.9521    0.0000 C   0  0
   20.3716   10.0077    0.0000 C   0  0
   19.6519    9.5956    0.0000 C   0  0
   18.9323   10.0077    0.0000 C   0  0
   18.2127    9.5956    0.0000 C   0  0
   17.4931   10.0077    0.0000 C   0  0
   16.7735    9.5956    0.0000 C   0  0
   16.0539   10.0077    0.0000 C   0  0
   15.3343    9.5956    0.0000 C   0  0
   14.6147   10.0077    0.0000 C   0  0
   13.8951    9.5956    0.0000 C   0  0
   13.1755   10.0077    0.0000 C   0  0
   12.4559    9.5956    0.0000 C   0  0
   11.7363   10.0077    0.0000 C   0  0
   11.0167    9.5956    0.0000 C   0  0
   10.2971   10.0077    0.0000 C   0  0
    9.5775    9.5956    0.0000 C   0  0
    8.8579   10.0077    0.0000 C   0  0
    8.1383    9.5956    0.0000 C   0  0
    7.4187   10.0077    0.0000 C   0  0
    6.6991    9.5956    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011263

> <Synonyms>
LMGL03011263

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011263

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23958

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5074    7.3633    0.0000 C   0  0
   19.7932    6.9521    0.0000 C   0  0  1  0  0  0
   19.0793    7.3633    0.0000 C   0  0
   18.3651    6.9521    0.0000 O   0  0
   17.6512    7.3633    0.0000 C   0  0
   17.6512    8.1885    0.0000 O   0  0
   19.3805    6.2381    0.0000 O   0  0
   18.6665    5.8254    0.0000 C   0  0
   18.6665    5.0000    0.0000 O   0  0
   17.9526    6.2381    0.0000 C   0  0
   16.9372    6.9521    0.0000 C   0  0
   20.5074    8.1878    0.0000 O   0  0
   21.0903    8.7709    0.0000 C   0  0
   21.0903    9.5954    0.0000 C   0  0
   21.8044    8.3585    0.0000 O   0  0
   17.2331    5.8254    0.0000 C   0  0
   16.5135    6.2381    0.0000 C   0  0
   15.7939    5.8254    0.0000 C   0  0
   15.0743    6.2381    0.0000 C   0  0
   14.3547    5.8254    0.0000 C   0  0
   13.6351    6.2381    0.0000 C   0  0
   12.9155    5.8254    0.0000 C   0  0
   12.1960    6.2381    0.0000 C   0  0
   11.4764    5.8254    0.0000 C   0  0
   10.7568    5.8254    0.0000 C   0  0
   10.0372    6.2381    0.0000 C   0  0
    9.3176    5.8254    0.0000 C   0  0
    8.5980    6.2381    0.0000 C   0  0
    7.8784    5.8254    0.0000 C   0  0
    7.1588    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.2177    7.3633    0.0000 C   0  0
   15.4981    6.9521    0.0000 C   0  0
   14.7785    7.3633    0.0000 C   0  0
   14.0589    6.9521    0.0000 C   0  0
   13.3393    7.3633    0.0000 C   0  0
   12.6197    6.9521    0.0000 C   0  0
   11.9001    7.3633    0.0000 C   0  0
   11.1805    7.3633    0.0000 C   0  0
   10.4609    6.9521    0.0000 C   0  0
    9.7413    7.3633    0.0000 C   0  0
    9.0217    6.9521    0.0000 C   0  0
    8.3021    7.3633    0.0000 C   0  0
    7.5825    6.9521    0.0000 C   0  0
    6.8630    7.3633    0.0000 C   0  0
    6.1434    6.9521    0.0000 C   0  0
    5.4238    7.3633    0.0000 C   0  0
   20.3714   10.0077    0.0000 C   0  0
   19.6518    9.5955    0.0000 C   0  0
   18.9322   10.0077    0.0000 C   0  0
   18.2126    9.5955    0.0000 C   0  0
   17.4930   10.0077    0.0000 C   0  0
   16.7734    9.5955    0.0000 C   0  0
   16.0538   10.0077    0.0000 C   0  0
   15.3342    9.5955    0.0000 C   0  0
   14.6146   10.0077    0.0000 C   0  0
   13.8950    9.5955    0.0000 C   0  0
   13.1754   10.0077    0.0000 C   0  0
   12.4558    9.5955    0.0000 C   0  0
   11.7362   10.0077    0.0000 C   0  0
   11.0166    9.5955    0.0000 C   0  0
   10.2970   10.0077    0.0000 C   0  0
    9.5774    9.5955    0.0000 C   0  0
    8.8578   10.0077    0.0000 C   0  0
    8.1382    9.5955    0.0000 C   0  0
    7.4186   10.0077    0.0000 C   0  0
    6.6990    9.5955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011264

> <Synonyms>
LMGL03011264

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011264

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23959

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5072    7.3632    0.0000 C   0  0
   19.7930    6.9521    0.0000 C   0  0  1  0  0  0
   19.0791    7.3632    0.0000 C   0  0
   18.3649    6.9521    0.0000 O   0  0
   17.6510    7.3632    0.0000 C   0  0
   17.6510    8.1885    0.0000 O   0  0
   19.3803    6.2381    0.0000 O   0  0
   18.6663    5.8254    0.0000 C   0  0
   18.6663    5.0000    0.0000 O   0  0
   17.9524    6.2381    0.0000 C   0  0
   16.9370    6.9521    0.0000 C   0  0
   20.5072    8.1878    0.0000 O   0  0
   21.0901    8.7708    0.0000 C   0  0
   21.0901    9.5954    0.0000 C   0  0
   21.8042    8.3585    0.0000 O   0  0
   17.2330    5.8254    0.0000 C   0  0
   16.5134    6.2381    0.0000 C   0  0
   15.7938    5.8254    0.0000 C   0  0
   15.0742    6.2381    0.0000 C   0  0
   14.3546    5.8254    0.0000 C   0  0
   13.6350    6.2381    0.0000 C   0  0
   12.9154    5.8254    0.0000 C   0  0
   12.1959    6.2381    0.0000 C   0  0
   11.4763    5.8254    0.0000 C   0  0
   10.7567    6.2381    0.0000 C   0  0
   10.0371    5.8254    0.0000 C   0  0
    9.3175    6.2381    0.0000 C   0  0
    8.5979    5.8254    0.0000 C   0  0
    7.8783    6.2381    0.0000 C   0  0
    7.1588    5.8254    0.0000 C   0  0
    6.4392    6.2381    0.0000 C   0  0
    5.7196    5.8254    0.0000 C   0  0
    5.0000    6.2381    0.0000 C   0  0
   16.2175    7.3632    0.0000 C   0  0
   15.4980    6.9521    0.0000 C   0  0
   14.7784    7.3632    0.0000 C   0  0
   14.0588    6.9521    0.0000 C   0  0
   13.3392    7.3632    0.0000 C   0  0
   12.6196    6.9521    0.0000 C   0  0
   11.9000    7.3632    0.0000 C   0  0
   11.1804    7.3632    0.0000 C   0  0
   10.4609    6.9521    0.0000 C   0  0
    9.7413    7.3632    0.0000 C   0  0
    9.0217    7.3632    0.0000 C   0  0
    8.3021    6.9521    0.0000 C   0  0
    7.5825    7.3632    0.0000 C   0  0
    6.8629    6.9521    0.0000 C   0  0
    6.1433    7.3632    0.0000 C   0  0
    5.4238    6.9521    0.0000 C   0  0
   20.3712   10.0076    0.0000 C   0  0
   19.6516    9.5955    0.0000 C   0  0
   18.9320   10.0076    0.0000 C   0  0
   18.2124    9.5955    0.0000 C   0  0
   17.4928   10.0076    0.0000 C   0  0
   16.7732    9.5955    0.0000 C   0  0
   16.0536   10.0076    0.0000 C   0  0
   15.3341    9.5955    0.0000 C   0  0
   14.6145   10.0076    0.0000 C   0  0
   13.8949    9.5955    0.0000 C   0  0
   13.1753   10.0076    0.0000 C   0  0
   12.4557    9.5955    0.0000 C   0  0
   11.7361   10.0076    0.0000 C   0  0
   11.0165    9.5955    0.0000 C   0  0
   10.2970   10.0076    0.0000 C   0  0
    9.5774    9.5955    0.0000 C   0  0
    8.8578   10.0076    0.0000 C   0  0
    8.1382    9.5955    0.0000 C   0  0
    7.4186   10.0076    0.0000 C   0  0
    6.6990    9.5955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011265

> <Synonyms>
LMGL03011265

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011265

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
23960

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1140    7.3680    0.0000 C   0  0
   19.3984    6.9560    0.0000 C   0  0  1  0  0  0
   18.6831    7.3680    0.0000 C   0  0
   17.9674    6.9560    0.0000 O   0  0
   17.2521    7.3680    0.0000 C   0  0
   17.2521    8.1949    0.0000 O   0  0
   18.9849    6.2406    0.0000 O   0  0
   18.2695    5.8271    0.0000 C   0  0
   18.2695    5.0000    0.0000 O   0  0
   17.5541    6.2406    0.0000 C   0  0
   16.5367    6.9560    0.0000 C   0  0
   20.1140    8.1942    0.0000 O   0  0
   20.6982    8.7785    0.0000 C   0  0
   20.6982    9.6047    0.0000 C   0  0
   21.4137    8.3653    0.0000 O   0  0
   16.8332    5.8271    0.0000 C   0  0
   16.1121    6.2406    0.0000 C   0  0
   15.3911    5.8271    0.0000 C   0  0
   14.6700    6.2406    0.0000 C   0  0
   13.9490    5.8271    0.0000 C   0  0
   13.2279    6.2406    0.0000 C   0  0
   12.5069    5.8271    0.0000 C   0  0
   11.7859    6.2406    0.0000 C   0  0
   11.0648    5.8271    0.0000 C   0  0
   10.3438    6.2406    0.0000 C   0  0
    9.6227    5.8271    0.0000 C   0  0
    8.9017    6.2406    0.0000 C   0  0
    8.1806    5.8271    0.0000 C   0  0
    7.4596    6.2406    0.0000 C   0  0
    6.7385    5.8271    0.0000 C   0  0
    6.0175    6.2406    0.0000 C   0  0
    5.2964    5.8271    0.0000 C   0  0
   15.8157    7.3680    0.0000 C   0  0
   15.0947    6.9560    0.0000 C   0  0
   14.3736    7.3680    0.0000 C   0  0
   13.6526    6.9560    0.0000 C   0  0
   12.9315    7.3680    0.0000 C   0  0
   12.2105    6.9560    0.0000 C   0  0
   11.4894    7.3680    0.0000 C   0  0
   10.7684    7.3680    0.0000 C   0  0
   10.0473    6.9560    0.0000 C   0  0
    9.3263    7.3680    0.0000 C   0  0
    8.6052    7.3680    0.0000 C   0  0
    7.8842    6.9560    0.0000 C   0  0
    7.1631    7.3680    0.0000 C   0  0
    6.4421    7.3680    0.0000 C   0  0
    5.7210    6.9560    0.0000 C   0  0
    5.0000    7.3680    0.0000 C   0  0
   19.9778   10.0178    0.0000 C   0  0
   19.2567    9.6048    0.0000 C   0  0
   18.5357   10.0178    0.0000 C   0  0
   17.8146    9.6048    0.0000 C   0  0
   17.0936   10.0178    0.0000 C   0  0
   16.3725    9.6048    0.0000 C   0  0
   15.6515   10.0178    0.0000 C   0  0
   14.9304    9.6048    0.0000 C   0  0
   14.2094   10.0178    0.0000 C   0  0
   13.4883    9.6048    0.0000 C   0  0
   12.7673   10.0178    0.0000 C   0  0
   12.0462    9.6048    0.0000 C   0  0
   11.3252   10.0178    0.0000 C   0  0
   10.6041    9.6048    0.0000 C   0  0
    9.8831   10.0178    0.0000 C   0  0
    9.1620    9.6048    0.0000 C   0  0
    8.4410   10.0178    0.0000 C   0  0
    7.7199    9.6048    0.0000 C   0  0
    6.9989   10.0178    0.0000 C   0  0
    6.2779    9.6048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011266

> <Synonyms>
LMGL03011266

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011266

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
23961

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.1963    7.3588    0.0000 C   0  0
   20.4834    6.9484    0.0000 C   0  0  1  0  0  0
   19.7709    7.3588    0.0000 C   0  0
   19.0580    6.9484    0.0000 O   0  0
   18.3455    7.3588    0.0000 C   0  0
   18.3455    8.1825    0.0000 O   0  0
   20.0715    6.2358    0.0000 O   0  0
   19.3589    5.8239    0.0000 C   0  0
   19.3589    5.0000    0.0000 O   0  0
   18.6463    6.2358    0.0000 C   0  0
   17.6328    6.9484    0.0000 C   0  0
   21.1963    8.1818    0.0000 O   0  0
   21.7781    8.7637    0.0000 C   0  0
   21.7781    9.5867    0.0000 C   0  0
   22.4909    8.3522    0.0000 O   0  0
   17.9282    5.8239    0.0000 C   0  0
   17.2100    6.2358    0.0000 C   0  0
   16.4917    5.8239    0.0000 C   0  0
   15.7735    6.2358    0.0000 C   0  0
   15.0553    5.8239    0.0000 C   0  0
   14.3370    6.2358    0.0000 C   0  0
   13.6188    5.8239    0.0000 C   0  0
   12.9006    6.2358    0.0000 C   0  0
   12.1823    5.8239    0.0000 C   0  0
   11.4641    6.2358    0.0000 C   0  0
   10.7459    5.8239    0.0000 C   0  0
   10.0276    6.2358    0.0000 C   0  0
    9.3094    5.8239    0.0000 C   0  0
    8.5912    6.2358    0.0000 C   0  0
    7.8729    5.8239    0.0000 C   0  0
    7.1547    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7182    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.9147    7.3588    0.0000 C   0  0
   16.1965    6.9484    0.0000 C   0  0
   15.4782    7.3588    0.0000 C   0  0
   14.7600    6.9484    0.0000 C   0  0
   14.0418    7.3588    0.0000 C   0  0
   13.3235    6.9484    0.0000 C   0  0
   12.6053    7.3588    0.0000 C   0  0
   11.8871    6.9484    0.0000 C   0  0
   11.1688    7.3588    0.0000 C   0  0
   10.4506    6.9484    0.0000 C   0  0
    9.7324    7.3588    0.0000 C   0  0
    9.0141    6.9484    0.0000 C   0  0
    8.2959    7.3588    0.0000 C   0  0
    7.5777    6.9484    0.0000 C   0  0
   21.0605    9.9982    0.0000 C   0  0
   20.3423    9.5868    0.0000 C   0  0
   19.6240    9.9982    0.0000 C   0  0
   18.9058    9.5868    0.0000 C   0  0
   18.1876    9.9982    0.0000 C   0  0
   17.4693    9.5868    0.0000 C   0  0
   16.7511    9.9982    0.0000 C   0  0
   16.0329    9.5868    0.0000 C   0  0
   15.3146    9.9982    0.0000 C   0  0
   14.5964    9.5868    0.0000 C   0  0
   13.8782    9.9982    0.0000 C   0  0
   13.1599    9.9982    0.0000 C   0  0
   12.4417    9.5868    0.0000 C   0  0
   11.7235    9.9982    0.0000 C   0  0
   11.0052    9.5868    0.0000 C   0  0
   10.2870    9.9982    0.0000 C   0  0
    9.5688    9.5868    0.0000 C   0  0
    8.8505    9.9982    0.0000 C   0  0
    8.1323    9.5868    0.0000 C   0  0
    7.4141    9.9982    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011267

> <Synonyms>
LMGL03011267

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011267

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23962

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9438    6.9720    0.0000 C   0  0  1  0  0  0
   19.2226    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7800    7.3873    0.0000 C   0  0
   17.7800    8.2210    0.0000 O   0  0
   19.5269    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0845    6.2507    0.0000 C   0  0
   17.0587    6.9720    0.0000 C   0  0
   20.6652    8.2203    0.0000 O   0  0
   21.2541    8.8093    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9755    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9038    5.8338    0.0000 C   0  0
   15.1769    5.8338    0.0000 C   0  0
   14.4500    6.2507    0.0000 C   0  0
   13.7230    5.8338    0.0000 C   0  0
   12.9961    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5423    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1808    5.8338    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3319    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    6.9720    0.0000 C   0  0
    8.3358    7.3873    0.0000 C   0  0
    7.6088    6.9720    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
   20.5278   10.0587    0.0000 C   0  0
   19.8009    9.6423    0.0000 C   0  0
   19.0740   10.0587    0.0000 C   0  0
   18.3471    9.6423    0.0000 C   0  0
   17.6201   10.0587    0.0000 C   0  0
   16.8932    9.6423    0.0000 C   0  0
   16.1663   10.0587    0.0000 C   0  0
   15.4394    9.6423    0.0000 C   0  0
   14.7125   10.0587    0.0000 C   0  0
   13.9855    9.6423    0.0000 C   0  0
   13.2586   10.0587    0.0000 C   0  0
   12.5317   10.0587    0.0000 C   0  0
   11.8048    9.6423    0.0000 C   0  0
   11.0779   10.0587    0.0000 C   0  0
   10.3509    9.6423    0.0000 C   0  0
    9.6240   10.0587    0.0000 C   0  0
    8.8971    9.6423    0.0000 C   0  0
    8.1702   10.0587    0.0000 C   0  0
    7.4433    9.6423    0.0000 C   0  0
    6.7163   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011268

> <Synonyms>
LMGL03011268

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011268

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23963

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6003    7.3774    0.0000 C   0  0
   19.8818    6.9638    0.0000 C   0  0  1  0  0  0
   19.1636    7.3774    0.0000 C   0  0
   18.4451    6.9638    0.0000 O   0  0
   17.7270    7.3774    0.0000 C   0  0
   17.7270    8.2076    0.0000 O   0  0
   19.4667    6.2455    0.0000 O   0  0
   18.7484    5.8304    0.0000 C   0  0
   18.7484    5.0000    0.0000 O   0  0
   18.0302    6.2455    0.0000 C   0  0
   17.0087    6.9638    0.0000 C   0  0
   20.6003    8.2069    0.0000 O   0  0
   21.1867    8.7935    0.0000 C   0  0
   21.1867    9.6229    0.0000 C   0  0
   21.9051    8.3786    0.0000 O   0  0
   17.3064    5.8304    0.0000 C   0  0
   16.5825    6.2455    0.0000 C   0  0
   15.8586    5.8304    0.0000 C   0  0
   15.1347    5.8304    0.0000 C   0  0
   14.4108    6.2455    0.0000 C   0  0
   13.6869    5.8304    0.0000 C   0  0
   12.9630    5.8304    0.0000 C   0  0
   12.2391    6.2455    0.0000 C   0  0
   11.5152    5.8304    0.0000 C   0  0
   10.7912    5.8304    0.0000 C   0  0
   10.0673    6.2455    0.0000 C   0  0
    9.3434    5.8304    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2849    7.3774    0.0000 C   0  0
   15.5610    6.9638    0.0000 C   0  0
   14.8371    7.3774    0.0000 C   0  0
   14.1132    6.9638    0.0000 C   0  0
   13.3893    7.3774    0.0000 C   0  0
   12.6654    6.9638    0.0000 C   0  0
   11.9415    7.3774    0.0000 C   0  0
   11.2175    6.9638    0.0000 C   0  0
   10.4936    7.3774    0.0000 C   0  0
    9.7697    6.9638    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4634   10.0377    0.0000 C   0  0
   19.7395    9.6230    0.0000 C   0  0
   19.0156   10.0377    0.0000 C   0  0
   18.2917    9.6230    0.0000 C   0  0
   17.5678   10.0377    0.0000 C   0  0
   16.8439    9.6230    0.0000 C   0  0
   16.1200   10.0377    0.0000 C   0  0
   15.3961    9.6230    0.0000 C   0  0
   14.6722   10.0377    0.0000 C   0  0
   13.9483    9.6230    0.0000 C   0  0
   13.2244   10.0377    0.0000 C   0  0
   12.5005   10.0377    0.0000 C   0  0
   11.7766    9.6230    0.0000 C   0  0
   11.0527   10.0377    0.0000 C   0  0
   10.3288    9.6230    0.0000 C   0  0
    9.6048   10.0377    0.0000 C   0  0
    8.8809    9.6230    0.0000 C   0  0
    8.1570   10.0377    0.0000 C   0  0
    7.4331    9.6230    0.0000 C   0  0
    6.7092   10.0377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011269

> <Synonyms>
LMGL03011269

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011269

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23964

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6001    7.3774    0.0000 C   0  0
   19.8816    6.9638    0.0000 C   0  0  1  0  0  0
   19.1634    7.3774    0.0000 C   0  0
   18.4450    6.9638    0.0000 O   0  0
   17.7268    7.3774    0.0000 C   0  0
   17.7268    8.2076    0.0000 O   0  0
   19.4665    6.2455    0.0000 O   0  0
   18.7482    5.8304    0.0000 C   0  0
   18.7482    5.0000    0.0000 O   0  0
   18.0300    6.2455    0.0000 C   0  0
   17.0085    6.9638    0.0000 C   0  0
   20.6001    8.2069    0.0000 O   0  0
   21.1865    8.7934    0.0000 C   0  0
   21.1865    9.6229    0.0000 C   0  0
   21.9049    8.3786    0.0000 O   0  0
   17.3062    5.8304    0.0000 C   0  0
   16.5823    6.2455    0.0000 C   0  0
   15.8584    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4107    5.8304    0.0000 C   0  0
   13.6868    6.2455    0.0000 C   0  0
   12.9629    6.2455    0.0000 C   0  0
   12.2390    5.8304    0.0000 C   0  0
   11.5151    6.2455    0.0000 C   0  0
   10.7912    6.2455    0.0000 C   0  0
   10.0673    5.8304    0.0000 C   0  0
    9.3434    6.2455    0.0000 C   0  0
    8.6195    6.2455    0.0000 C   0  0
    7.8956    5.8304    0.0000 C   0  0
    7.1717    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2847    7.3774    0.0000 C   0  0
   15.5608    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3892    7.3774    0.0000 C   0  0
   12.6653    6.9638    0.0000 C   0  0
   11.9414    7.3774    0.0000 C   0  0
   11.2175    7.3774    0.0000 C   0  0
   10.4936    6.9638    0.0000 C   0  0
    9.7697    7.3774    0.0000 C   0  0
    9.0458    6.9638    0.0000 C   0  0
    8.3219    7.3774    0.0000 C   0  0
    7.5980    6.9638    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9638    0.0000 C   0  0
   20.4632   10.0376    0.0000 C   0  0
   19.7393    9.6230    0.0000 C   0  0
   19.0154   10.0376    0.0000 C   0  0
   18.2915    9.6230    0.0000 C   0  0
   17.5676   10.0376    0.0000 C   0  0
   16.8437    9.6230    0.0000 C   0  0
   16.1199   10.0376    0.0000 C   0  0
   15.3960    9.6230    0.0000 C   0  0
   14.6721   10.0376    0.0000 C   0  0
   13.9482    9.6230    0.0000 C   0  0
   13.2243   10.0376    0.0000 C   0  0
   12.5004   10.0376    0.0000 C   0  0
   11.7765    9.6230    0.0000 C   0  0
   11.0526   10.0376    0.0000 C   0  0
   10.3287    9.6230    0.0000 C   0  0
    9.6048   10.0376    0.0000 C   0  0
    8.8809    9.6230    0.0000 C   0  0
    8.1570   10.0376    0.0000 C   0  0
    7.4331    9.6230    0.0000 C   0  0
    6.7092   10.0376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011270

> <Synonyms>
LMGL03011270

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011270

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23965

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5999    7.3774    0.0000 C   0  0
   19.8814    6.9637    0.0000 C   0  0  1  0  0  0
   19.1632    7.3774    0.0000 C   0  0
   18.4448    6.9637    0.0000 O   0  0
   17.7266    7.3774    0.0000 C   0  0
   17.7266    8.2075    0.0000 O   0  0
   19.4663    6.2455    0.0000 O   0  0
   18.7480    5.8304    0.0000 C   0  0
   18.7480    5.0000    0.0000 O   0  0
   18.0299    6.2455    0.0000 C   0  0
   17.0084    6.9637    0.0000 C   0  0
   20.5999    8.2068    0.0000 O   0  0
   21.1863    8.7934    0.0000 C   0  0
   21.1863    9.6228    0.0000 C   0  0
   21.9047    8.3785    0.0000 O   0  0
   17.3061    5.8304    0.0000 C   0  0
   16.5822    6.2455    0.0000 C   0  0
   15.8583    5.8304    0.0000 C   0  0
   15.1344    6.2455    0.0000 C   0  0
   14.4105    5.8304    0.0000 C   0  0
   13.6866    6.2455    0.0000 C   0  0
   12.9628    5.8304    0.0000 C   0  0
   12.2389    6.2455    0.0000 C   0  0
   11.5150    5.8304    0.0000 C   0  0
   10.7911    5.8304    0.0000 C   0  0
   10.0672    6.2455    0.0000 C   0  0
    9.3433    5.8304    0.0000 C   0  0
    8.6194    5.8304    0.0000 C   0  0
    7.8955    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2846    7.3774    0.0000 C   0  0
   15.5607    6.9637    0.0000 C   0  0
   14.8368    7.3774    0.0000 C   0  0
   14.1129    6.9637    0.0000 C   0  0
   13.3890    7.3774    0.0000 C   0  0
   12.6652    6.9637    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9637    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    7.3774    0.0000 C   0  0
    8.3218    6.9637    0.0000 C   0  0
    7.5979    7.3774    0.0000 C   0  0
    6.8741    6.9637    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4630   10.0375    0.0000 C   0  0
   19.7391    9.6229    0.0000 C   0  0
   19.0152   10.0375    0.0000 C   0  0
   18.2914    9.6229    0.0000 C   0  0
   17.5675   10.0375    0.0000 C   0  0
   16.8436    9.6229    0.0000 C   0  0
   16.1197   10.0375    0.0000 C   0  0
   15.3958    9.6229    0.0000 C   0  0
   14.6719   10.0375    0.0000 C   0  0
   13.9480    9.6229    0.0000 C   0  0
   13.2242   10.0375    0.0000 C   0  0
   12.5003   10.0375    0.0000 C   0  0
   11.7764    9.6229    0.0000 C   0  0
   11.0525   10.0375    0.0000 C   0  0
   10.3286    9.6229    0.0000 C   0  0
    9.6047   10.0375    0.0000 C   0  0
    8.8808    9.6229    0.0000 C   0  0
    8.1569   10.0375    0.0000 C   0  0
    7.4331    9.6229    0.0000 C   0  0
    6.7092   10.0375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011271

> <Synonyms>
LMGL03011271

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011271

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23966

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5075    7.3633    0.0000 C   0  0
   19.7933    6.9521    0.0000 C   0  0  1  0  0  0
   19.0794    7.3633    0.0000 C   0  0
   18.3652    6.9521    0.0000 O   0  0
   17.6513    7.3633    0.0000 C   0  0
   17.6513    8.1885    0.0000 O   0  0
   19.3806    6.2381    0.0000 O   0  0
   18.6666    5.8254    0.0000 C   0  0
   18.6666    5.0000    0.0000 O   0  0
   17.9527    6.2381    0.0000 C   0  0
   16.9373    6.9521    0.0000 C   0  0
   20.5075    8.1878    0.0000 O   0  0
   21.0905    8.7709    0.0000 C   0  0
   21.0905    9.5955    0.0000 C   0  0
   21.8046    8.3585    0.0000 O   0  0
   17.2332    5.8254    0.0000 C   0  0
   16.5136    6.2381    0.0000 C   0  0
   15.7940    5.8254    0.0000 C   0  0
   15.0744    6.2381    0.0000 C   0  0
   14.3548    5.8254    0.0000 C   0  0
   13.6352    6.2381    0.0000 C   0  0
   12.9156    5.8254    0.0000 C   0  0
   12.1960    6.2381    0.0000 C   0  0
   11.4764    5.8254    0.0000 C   0  0
   10.7568    5.8254    0.0000 C   0  0
   10.0372    6.2381    0.0000 C   0  0
    9.3176    5.8254    0.0000 C   0  0
    8.5980    6.2381    0.0000 C   0  0
    7.8784    5.8254    0.0000 C   0  0
    7.1588    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.2178    7.3633    0.0000 C   0  0
   15.4982    6.9521    0.0000 C   0  0
   14.7786    7.3633    0.0000 C   0  0
   14.0590    6.9521    0.0000 C   0  0
   13.3394    7.3633    0.0000 C   0  0
   12.6198    6.9521    0.0000 C   0  0
   11.9002    7.3633    0.0000 C   0  0
   11.1806    6.9521    0.0000 C   0  0
   10.4610    7.3633    0.0000 C   0  0
    9.7414    6.9521    0.0000 C   0  0
    9.0218    7.3633    0.0000 C   0  0
    8.3022    6.9521    0.0000 C   0  0
    7.5826    7.3633    0.0000 C   0  0
    6.8630    6.9521    0.0000 C   0  0
    6.1434    7.3633    0.0000 C   0  0
    5.4238    6.9521    0.0000 C   0  0
   20.3715   10.0077    0.0000 C   0  0
   19.6519    9.5956    0.0000 C   0  0
   18.9323   10.0077    0.0000 C   0  0
   18.2127    9.5956    0.0000 C   0  0
   17.4931   10.0077    0.0000 C   0  0
   16.7735    9.5956    0.0000 C   0  0
   16.0539   10.0077    0.0000 C   0  0
   15.3343    9.5956    0.0000 C   0  0
   14.6147   10.0077    0.0000 C   0  0
   13.8951    9.5956    0.0000 C   0  0
   13.1755   10.0077    0.0000 C   0  0
   12.4559   10.0077    0.0000 C   0  0
   11.7363    9.5956    0.0000 C   0  0
   11.0167   10.0077    0.0000 C   0  0
   10.2971    9.5956    0.0000 C   0  0
    9.5775   10.0077    0.0000 C   0  0
    8.8579    9.5956    0.0000 C   0  0
    8.1383   10.0077    0.0000 C   0  0
    7.4187    9.5956    0.0000 C   0  0
    6.6991   10.0077    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011272

> <Synonyms>
LMGL03011272

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011272

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23967

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5073    7.3633    0.0000 C   0  0
   19.7931    6.9521    0.0000 C   0  0  1  0  0  0
   19.0792    7.3633    0.0000 C   0  0
   18.3650    6.9521    0.0000 O   0  0
   17.6511    7.3633    0.0000 C   0  0
   17.6511    8.1885    0.0000 O   0  0
   19.3804    6.2381    0.0000 O   0  0
   18.6665    5.8254    0.0000 C   0  0
   18.6665    5.0000    0.0000 O   0  0
   17.9526    6.2381    0.0000 C   0  0
   16.9371    6.9521    0.0000 C   0  0
   20.5073    8.1878    0.0000 O   0  0
   21.0903    8.7709    0.0000 C   0  0
   21.0903    9.5954    0.0000 C   0  0
   21.8044    8.3585    0.0000 O   0  0
   17.2331    5.8254    0.0000 C   0  0
   16.5135    6.2381    0.0000 C   0  0
   15.7939    5.8254    0.0000 C   0  0
   15.0743    6.2381    0.0000 C   0  0
   14.3547    5.8254    0.0000 C   0  0
   13.6351    6.2381    0.0000 C   0  0
   12.9155    5.8254    0.0000 C   0  0
   12.1959    6.2381    0.0000 C   0  0
   11.4763    5.8254    0.0000 C   0  0
   10.7567    6.2381    0.0000 C   0  0
   10.0371    5.8254    0.0000 C   0  0
    9.3176    6.2381    0.0000 C   0  0
    8.5980    5.8254    0.0000 C   0  0
    7.8784    6.2381    0.0000 C   0  0
    7.1588    5.8254    0.0000 C   0  0
    6.4392    6.2381    0.0000 C   0  0
    5.7196    5.8254    0.0000 C   0  0
    5.0000    6.2381    0.0000 C   0  0
   16.2176    7.3633    0.0000 C   0  0
   15.4980    6.9521    0.0000 C   0  0
   14.7785    7.3633    0.0000 C   0  0
   14.0589    6.9521    0.0000 C   0  0
   13.3393    7.3633    0.0000 C   0  0
   12.6197    6.9521    0.0000 C   0  0
   11.9001    7.3633    0.0000 C   0  0
   11.1805    7.3633    0.0000 C   0  0
   10.4609    6.9521    0.0000 C   0  0
    9.7413    7.3633    0.0000 C   0  0
    9.0217    6.9521    0.0000 C   0  0
    8.3021    7.3633    0.0000 C   0  0
    7.5825    6.9521    0.0000 C   0  0
    6.8629    7.3633    0.0000 C   0  0
    6.1434    6.9521    0.0000 C   0  0
    5.4238    7.3633    0.0000 C   0  0
   20.3713   10.0077    0.0000 C   0  0
   19.6517    9.5955    0.0000 C   0  0
   18.9321   10.0077    0.0000 C   0  0
   18.2125    9.5955    0.0000 C   0  0
   17.4929   10.0077    0.0000 C   0  0
   16.7733    9.5955    0.0000 C   0  0
   16.0537   10.0077    0.0000 C   0  0
   15.3341    9.5955    0.0000 C   0  0
   14.6145   10.0077    0.0000 C   0  0
   13.8950    9.5955    0.0000 C   0  0
   13.1754   10.0077    0.0000 C   0  0
   12.4558   10.0077    0.0000 C   0  0
   11.7362    9.5955    0.0000 C   0  0
   11.0166   10.0077    0.0000 C   0  0
   10.2970    9.5955    0.0000 C   0  0
    9.5774   10.0077    0.0000 C   0  0
    8.8578    9.5955    0.0000 C   0  0
    8.1382   10.0077    0.0000 C   0  0
    7.4186    9.5955    0.0000 C   0  0
    6.6990   10.0077    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011273

> <Synonyms>
LMGL03011273

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011273

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23968

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1142    7.3681    0.0000 C   0  0
   19.3985    6.9561    0.0000 C   0  0  1  0  0  0
   18.6832    7.3681    0.0000 C   0  0
   17.9675    6.9561    0.0000 O   0  0
   17.2522    7.3681    0.0000 C   0  0
   17.2522    8.1950    0.0000 O   0  0
   18.9850    6.2406    0.0000 O   0  0
   18.2696    5.8271    0.0000 C   0  0
   18.2696    5.0000    0.0000 O   0  0
   17.5542    6.2406    0.0000 C   0  0
   16.5368    6.9561    0.0000 C   0  0
   20.1142    8.1943    0.0000 O   0  0
   20.6983    8.7785    0.0000 C   0  0
   20.6983    9.6047    0.0000 C   0  0
   21.4139    8.3653    0.0000 O   0  0
   16.8333    5.8271    0.0000 C   0  0
   16.1122    6.2406    0.0000 C   0  0
   15.3912    5.8271    0.0000 C   0  0
   14.6701    6.2406    0.0000 C   0  0
   13.9491    5.8271    0.0000 C   0  0
   13.2280    6.2406    0.0000 C   0  0
   12.5070    5.8271    0.0000 C   0  0
   11.7859    6.2406    0.0000 C   0  0
   11.0649    5.8271    0.0000 C   0  0
   10.3438    6.2406    0.0000 C   0  0
    9.6228    5.8271    0.0000 C   0  0
    8.9017    6.2406    0.0000 C   0  0
    8.1806    5.8271    0.0000 C   0  0
    7.4596    6.2406    0.0000 C   0  0
    6.7385    5.8271    0.0000 C   0  0
    6.0175    6.2406    0.0000 C   0  0
    5.2964    5.8271    0.0000 C   0  0
   15.8158    7.3681    0.0000 C   0  0
   15.0947    6.9561    0.0000 C   0  0
   14.3737    7.3681    0.0000 C   0  0
   13.6526    6.9561    0.0000 C   0  0
   12.9316    7.3681    0.0000 C   0  0
   12.2105    6.9561    0.0000 C   0  0
   11.4895    7.3681    0.0000 C   0  0
   10.7684    7.3681    0.0000 C   0  0
   10.0474    6.9561    0.0000 C   0  0
    9.3263    7.3681    0.0000 C   0  0
    8.6053    7.3681    0.0000 C   0  0
    7.8842    6.9561    0.0000 C   0  0
    7.1632    7.3681    0.0000 C   0  0
    6.4421    6.9561    0.0000 C   0  0
    5.7211    7.3681    0.0000 C   0  0
    5.0000    6.9561    0.0000 C   0  0
   19.9779   10.0178    0.0000 C   0  0
   19.2568    9.6048    0.0000 C   0  0
   18.5358   10.0178    0.0000 C   0  0
   17.8147    9.6048    0.0000 C   0  0
   17.0937   10.0178    0.0000 C   0  0
   16.3726    9.6048    0.0000 C   0  0
   15.6516   10.0178    0.0000 C   0  0
   14.9305    9.6048    0.0000 C   0  0
   14.2095   10.0178    0.0000 C   0  0
   13.4884    9.6048    0.0000 C   0  0
   12.7673   10.0178    0.0000 C   0  0
   12.0463   10.0178    0.0000 C   0  0
   11.3252    9.6048    0.0000 C   0  0
   10.6042   10.0178    0.0000 C   0  0
    9.8831    9.6048    0.0000 C   0  0
    9.1621   10.0178    0.0000 C   0  0
    8.4410    9.6048    0.0000 C   0  0
    7.7200   10.0178    0.0000 C   0  0
    6.9989    9.6048    0.0000 C   0  0
    6.2779   10.0178    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011274

> <Synonyms>
LMGL03011274

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011274

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23969

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2371    7.3873    0.0000 C   0  0
   19.5157    6.9720    0.0000 C   0  0  1  0  0  0
   18.7945    7.3873    0.0000 C   0  0
   18.0730    6.9720    0.0000 O   0  0
   17.3519    7.3873    0.0000 C   0  0
   17.3519    8.2210    0.0000 O   0  0
   19.0988    6.2507    0.0000 O   0  0
   18.3775    5.8338    0.0000 C   0  0
   18.3775    5.0000    0.0000 O   0  0
   17.6564    6.2507    0.0000 C   0  0
   16.6306    6.9720    0.0000 C   0  0
   20.2371    8.2203    0.0000 O   0  0
   20.8261    8.8093    0.0000 C   0  0
   20.8261    9.6422    0.0000 C   0  0
   21.5474    8.3927    0.0000 O   0  0
   16.9296    5.8338    0.0000 C   0  0
   16.2026    6.2507    0.0000 C   0  0
   15.4757    5.8338    0.0000 C   0  0
   14.7488    6.2507    0.0000 C   0  0
   14.0219    5.8338    0.0000 C   0  0
   13.2950    6.2507    0.0000 C   0  0
   12.5680    5.8338    0.0000 C   0  0
   11.8411    5.8338    0.0000 C   0  0
   11.1142    6.2507    0.0000 C   0  0
   10.3873    5.8338    0.0000 C   0  0
    9.6604    5.8338    0.0000 C   0  0
    8.9334    6.2507    0.0000 C   0  0
    8.2065    5.8338    0.0000 C   0  0
    7.4796    5.8338    0.0000 C   0  0
    6.7527    6.2507    0.0000 C   0  0
    6.0258    5.8338    0.0000 C   0  0
   15.9038    7.3873    0.0000 C   0  0
   15.1769    6.9720    0.0000 C   0  0
   14.4500    7.3873    0.0000 C   0  0
   13.7230    6.9720    0.0000 C   0  0
   12.9961    7.3873    0.0000 C   0  0
   12.2692    6.9720    0.0000 C   0  0
   11.5423    7.3873    0.0000 C   0  0
   10.8154    7.3873    0.0000 C   0  0
   10.0884    6.9720    0.0000 C   0  0
    9.3615    7.3873    0.0000 C   0  0
    8.6346    7.3873    0.0000 C   0  0
    7.9077    6.9720    0.0000 C   0  0
    7.1808    7.3873    0.0000 C   0  0
    6.4538    7.3873    0.0000 C   0  0
    5.7269    6.9720    0.0000 C   0  0
    5.0000    7.3873    0.0000 C   0  0
   20.0997   10.0587    0.0000 C   0  0
   19.3728    9.6423    0.0000 C   0  0
   18.6459   10.0587    0.0000 C   0  0
   17.9190    9.6423    0.0000 C   0  0
   17.1921   10.0587    0.0000 C   0  0
   16.4651    9.6423    0.0000 C   0  0
   15.7382   10.0587    0.0000 C   0  0
   15.0113    9.6423    0.0000 C   0  0
   14.2844   10.0587    0.0000 C   0  0
   13.5575    9.6423    0.0000 C   0  0
   12.8305   10.0587    0.0000 C   0  0
   12.1036   10.0587    0.0000 C   0  0
   11.3767    9.6423    0.0000 C   0  0
   10.6498   10.0587    0.0000 C   0  0
    9.9229    9.6423    0.0000 C   0  0
    9.1959   10.0587    0.0000 C   0  0
    8.4690    9.6423    0.0000 C   0  0
    7.7421   10.0587    0.0000 C   0  0
    7.0152    9.6423    0.0000 C   0  0
    6.2883   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011275

> <Synonyms>
LMGL03011275

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011275

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23970

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6968    7.3921    0.0000 C   0  0
   19.9739    6.9760    0.0000 C   0  0  1  0  0  0
   19.2513    7.3921    0.0000 C   0  0
   18.5284    6.9760    0.0000 O   0  0
   17.8057    7.3921    0.0000 C   0  0
   17.8057    8.2275    0.0000 O   0  0
   19.5562    6.2532    0.0000 O   0  0
   18.8335    5.8355    0.0000 C   0  0
   18.8335    5.0000    0.0000 O   0  0
   18.1109    6.2532    0.0000 C   0  0
   17.0830    6.9760    0.0000 C   0  0
   20.6968    8.2268    0.0000 O   0  0
   21.2869    8.8169    0.0000 C   0  0
   21.2869    9.6516    0.0000 C   0  0
   22.0097    8.3995    0.0000 O   0  0
   17.3826    5.8355    0.0000 C   0  0
   16.6542    6.2532    0.0000 C   0  0
   15.9258    5.8355    0.0000 C   0  0
   15.1974    5.8355    0.0000 C   0  0
   14.4690    6.2532    0.0000 C   0  0
   13.7406    5.8355    0.0000 C   0  0
   13.0122    5.8355    0.0000 C   0  0
   12.2839    6.2532    0.0000 C   0  0
   11.5555    5.8355    0.0000 C   0  0
   10.8271    5.8355    0.0000 C   0  0
   10.0987    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1852    5.8355    0.0000 C   0  0
    6.4568    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3547    7.3921    0.0000 C   0  0
   15.6263    6.9760    0.0000 C   0  0
   14.8980    7.3921    0.0000 C   0  0
   14.1696    6.9760    0.0000 C   0  0
   13.4412    7.3921    0.0000 C   0  0
   12.7128    6.9760    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    6.9760    0.0000 C   0  0
   10.5276    7.3921    0.0000 C   0  0
    9.7993    6.9760    0.0000 C   0  0
    9.0709    7.3921    0.0000 C   0  0
    8.3425    6.9760    0.0000 C   0  0
    7.6141    7.3921    0.0000 C   0  0
    6.8857    6.9760    0.0000 C   0  0
   20.5591   10.0689    0.0000 C   0  0
   19.8308    9.6517    0.0000 C   0  0
   19.1024   10.0689    0.0000 C   0  0
   18.3740    9.6517    0.0000 C   0  0
   17.6456   10.0689    0.0000 C   0  0
   16.9172    9.6517    0.0000 C   0  0
   16.1888   10.0689    0.0000 C   0  0
   15.4604    9.6517    0.0000 C   0  0
   14.7321    9.6517    0.0000 C   0  0
   14.0037   10.0689    0.0000 C   0  0
   13.2753    9.6517    0.0000 C   0  0
   12.5469    9.6517    0.0000 C   0  0
   11.8185   10.0689    0.0000 C   0  0
   11.0901    9.6517    0.0000 C   0  0
   10.3617    9.6517    0.0000 C   0  0
    9.6333   10.0689    0.0000 C   0  0
    8.9050    9.6517    0.0000 C   0  0
    8.1766   10.0689    0.0000 C   0  0
    7.4482    9.6517    0.0000 C   0  0
    6.7198   10.0689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011276

> <Synonyms>
LMGL03011276

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011276

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23971

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6966    7.3921    0.0000 C   0  0
   19.9737    6.9759    0.0000 C   0  0  1  0  0  0
   19.2511    7.3921    0.0000 C   0  0
   18.5282    6.9759    0.0000 O   0  0
   17.8056    7.3921    0.0000 C   0  0
   17.8056    8.2274    0.0000 O   0  0
   19.5560    6.2532    0.0000 O   0  0
   18.8333    5.8355    0.0000 C   0  0
   18.8333    5.0000    0.0000 O   0  0
   18.1107    6.2532    0.0000 C   0  0
   17.0829    6.9759    0.0000 C   0  0
   20.6966    8.2267    0.0000 O   0  0
   21.2867    8.8169    0.0000 C   0  0
   21.2867    9.6515    0.0000 C   0  0
   22.0095    8.3995    0.0000 O   0  0
   17.3824    5.8355    0.0000 C   0  0
   16.6540    6.2532    0.0000 C   0  0
   15.9256    5.8355    0.0000 C   0  0
   15.1973    5.8355    0.0000 C   0  0
   14.4689    6.2532    0.0000 C   0  0
   13.7405    5.8355    0.0000 C   0  0
   13.0121    5.8355    0.0000 C   0  0
   12.2838    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4568    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3546    7.3921    0.0000 C   0  0
   15.6262    6.9759    0.0000 C   0  0
   14.8978    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4411    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5276    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0708    6.9759    0.0000 C   0  0
    8.3424    7.3921    0.0000 C   0  0
    7.6141    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
   20.5589   10.0688    0.0000 C   0  0
   19.8306    9.6516    0.0000 C   0  0
   19.1022   10.0688    0.0000 C   0  0
   18.3738    9.6516    0.0000 C   0  0
   17.6454   10.0688    0.0000 C   0  0
   16.9170    9.6516    0.0000 C   0  0
   16.1887   10.0688    0.0000 C   0  0
   15.4603    9.6516    0.0000 C   0  0
   14.7319    9.6516    0.0000 C   0  0
   14.0035   10.0688    0.0000 C   0  0
   13.2752    9.6516    0.0000 C   0  0
   12.5468    9.6516    0.0000 C   0  0
   11.8184   10.0688    0.0000 C   0  0
   11.0900    9.6516    0.0000 C   0  0
   10.3617    9.6516    0.0000 C   0  0
    9.6333   10.0688    0.0000 C   0  0
    8.9049    9.6516    0.0000 C   0  0
    8.1765   10.0688    0.0000 C   0  0
    7.4482    9.6516    0.0000 C   0  0
    6.7198   10.0688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011277

> <Synonyms>
LMGL03011277

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011277

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23972

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6309    7.3821    0.0000 C   0  0
   19.9111    6.9677    0.0000 C   0  0  1  0  0  0
   19.1915    7.3821    0.0000 C   0  0
   18.4716    6.9677    0.0000 O   0  0
   17.7520    7.3821    0.0000 C   0  0
   17.7520    8.2139    0.0000 O   0  0
   19.4951    6.2480    0.0000 O   0  0
   18.7754    5.8320    0.0000 C   0  0
   18.7754    5.0000    0.0000 O   0  0
   18.0558    6.2480    0.0000 C   0  0
   17.0323    6.9677    0.0000 C   0  0
   20.6309    8.2132    0.0000 O   0  0
   21.2186    8.8009    0.0000 C   0  0
   21.2186    9.6320    0.0000 C   0  0
   21.9384    8.3853    0.0000 O   0  0
   17.3306    5.8320    0.0000 C   0  0
   16.6053    6.2480    0.0000 C   0  0
   15.8799    5.8320    0.0000 C   0  0
   15.1546    6.2480    0.0000 C   0  0
   14.4293    5.8320    0.0000 C   0  0
   13.7040    6.2480    0.0000 C   0  0
   12.9786    6.2480    0.0000 C   0  0
   12.2533    5.8320    0.0000 C   0  0
   11.5280    6.2480    0.0000 C   0  0
   10.8026    6.2480    0.0000 C   0  0
   10.0773    5.8320    0.0000 C   0  0
    9.3520    6.2480    0.0000 C   0  0
    8.6266    6.2480    0.0000 C   0  0
    7.9013    5.8320    0.0000 C   0  0
    7.1760    6.2480    0.0000 C   0  0
    6.4507    5.8320    0.0000 C   0  0
    5.7253    6.2480    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3071    7.3821    0.0000 C   0  0
   15.5817    6.9677    0.0000 C   0  0
   14.8564    7.3821    0.0000 C   0  0
   14.1311    6.9677    0.0000 C   0  0
   13.4058    7.3821    0.0000 C   0  0
   12.6804    6.9677    0.0000 C   0  0
   11.9551    7.3821    0.0000 C   0  0
   11.2298    6.9677    0.0000 C   0  0
   10.5044    7.3821    0.0000 C   0  0
    9.7791    6.9677    0.0000 C   0  0
    9.0538    7.3821    0.0000 C   0  0
    8.3285    6.9677    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9677    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4938   10.0476    0.0000 C   0  0
   19.7685    9.6321    0.0000 C   0  0
   19.0432   10.0476    0.0000 C   0  0
   18.3179    9.6321    0.0000 C   0  0
   17.5925   10.0476    0.0000 C   0  0
   16.8672    9.6321    0.0000 C   0  0
   16.1419   10.0476    0.0000 C   0  0
   15.4165    9.6321    0.0000 C   0  0
   14.6912    9.6321    0.0000 C   0  0
   13.9659   10.0476    0.0000 C   0  0
   13.2405    9.6321    0.0000 C   0  0
   12.5152    9.6321    0.0000 C   0  0
   11.7899   10.0476    0.0000 C   0  0
   11.0646    9.6321    0.0000 C   0  0
   10.3392    9.6321    0.0000 C   0  0
    9.6139   10.0476    0.0000 C   0  0
    8.8886    9.6321    0.0000 C   0  0
    8.1632   10.0476    0.0000 C   0  0
    7.4379    9.6321    0.0000 C   0  0
    6.7126   10.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011278

> <Synonyms>
LMGL03011278

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011278

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23973

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6307    7.3821    0.0000 C   0  0
   19.9109    6.9676    0.0000 C   0  0  1  0  0  0
   19.1913    7.3821    0.0000 C   0  0
   18.4714    6.9676    0.0000 O   0  0
   17.7518    7.3821    0.0000 C   0  0
   17.7518    8.2139    0.0000 O   0  0
   19.4949    6.2480    0.0000 O   0  0
   18.7752    5.8320    0.0000 C   0  0
   18.7752    5.0000    0.0000 O   0  0
   18.0557    6.2480    0.0000 C   0  0
   17.0321    6.9676    0.0000 C   0  0
   20.6307    8.2132    0.0000 O   0  0
   21.2183    8.8009    0.0000 C   0  0
   21.2183    9.6320    0.0000 C   0  0
   21.9381    8.3852    0.0000 O   0  0
   17.3304    5.8320    0.0000 C   0  0
   16.6051    6.2480    0.0000 C   0  0
   15.8798    5.8320    0.0000 C   0  0
   15.1545    6.2480    0.0000 C   0  0
   14.4292    5.8320    0.0000 C   0  0
   13.7038    6.2480    0.0000 C   0  0
   12.9785    5.8320    0.0000 C   0  0
   12.2532    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0772    6.2480    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4506    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3069    7.3821    0.0000 C   0  0
   15.5816    6.9676    0.0000 C   0  0
   14.8563    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4056    7.3821    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5044    6.9676    0.0000 C   0  0
    9.7790    7.3821    0.0000 C   0  0
    9.0537    6.9676    0.0000 C   0  0
    8.3284    7.3821    0.0000 C   0  0
    7.6031    6.9676    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1525    6.9676    0.0000 C   0  0
   20.4936   10.0475    0.0000 C   0  0
   19.7683    9.6321    0.0000 C   0  0
   19.0430   10.0475    0.0000 C   0  0
   18.3177    9.6321    0.0000 C   0  0
   17.5924   10.0475    0.0000 C   0  0
   16.8670    9.6321    0.0000 C   0  0
   16.1417   10.0475    0.0000 C   0  0
   15.4164    9.6321    0.0000 C   0  0
   14.6911    9.6321    0.0000 C   0  0
   13.9658   10.0475    0.0000 C   0  0
   13.2404    9.6321    0.0000 C   0  0
   12.5151    9.6321    0.0000 C   0  0
   11.7898   10.0475    0.0000 C   0  0
   11.0645    9.6321    0.0000 C   0  0
   10.3392    9.6321    0.0000 C   0  0
    9.6138   10.0475    0.0000 C   0  0
    8.8885    9.6321    0.0000 C   0  0
    8.1632   10.0475    0.0000 C   0  0
    7.4379    9.6321    0.0000 C   0  0
    6.7126   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011279

> <Synonyms>
LMGL03011279

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011279

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23974

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6305    7.3820    0.0000 C   0  0
   19.9107    6.9676    0.0000 C   0  0  1  0  0  0
   19.1911    7.3820    0.0000 C   0  0
   18.4712    6.9676    0.0000 O   0  0
   17.7517    7.3820    0.0000 C   0  0
   17.7517    8.2138    0.0000 O   0  0
   19.4947    6.2479    0.0000 O   0  0
   18.7750    5.8320    0.0000 C   0  0
   18.7750    5.0000    0.0000 O   0  0
   18.0555    6.2479    0.0000 C   0  0
   17.0320    6.9676    0.0000 C   0  0
   20.6305    8.2131    0.0000 O   0  0
   21.2181    8.8008    0.0000 C   0  0
   21.2181    9.6319    0.0000 C   0  0
   21.9379    8.3852    0.0000 O   0  0
   17.3303    5.8320    0.0000 C   0  0
   16.6050    6.2479    0.0000 C   0  0
   15.8796    5.8320    0.0000 C   0  0
   15.1543    6.2479    0.0000 C   0  0
   14.4290    5.8320    0.0000 C   0  0
   13.7037    6.2479    0.0000 C   0  0
   12.9784    5.8320    0.0000 C   0  0
   12.2531    6.2479    0.0000 C   0  0
   11.5278    5.8320    0.0000 C   0  0
   10.8025    5.8320    0.0000 C   0  0
   10.0772    6.2479    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6265    6.2479    0.0000 C   0  0
    7.9012    5.8320    0.0000 C   0  0
    7.1759    6.2479    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2479    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3068    7.3820    0.0000 C   0  0
   15.5815    6.9676    0.0000 C   0  0
   14.8562    7.3820    0.0000 C   0  0
   14.1308    6.9676    0.0000 C   0  0
   13.4055    7.3820    0.0000 C   0  0
   12.6802    6.9676    0.0000 C   0  0
   11.9549    7.3820    0.0000 C   0  0
   11.2296    7.3820    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3820    0.0000 C   0  0
    9.0537    7.3820    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3820    0.0000 C   0  0
    6.8777    6.9676    0.0000 C   0  0
    6.1524    7.3820    0.0000 C   0  0
   20.4934   10.0475    0.0000 C   0  0
   19.7681    9.6320    0.0000 C   0  0
   19.0428   10.0475    0.0000 C   0  0
   18.3175    9.6320    0.0000 C   0  0
   17.5922   10.0475    0.0000 C   0  0
   16.8669    9.6320    0.0000 C   0  0
   16.1416   10.0475    0.0000 C   0  0
   15.4163    9.6320    0.0000 C   0  0
   14.6909    9.6320    0.0000 C   0  0
   13.9656   10.0475    0.0000 C   0  0
   13.2403    9.6320    0.0000 C   0  0
   12.5150    9.6320    0.0000 C   0  0
   11.7897   10.0475    0.0000 C   0  0
   11.0644    9.6320    0.0000 C   0  0
   10.3391    9.6320    0.0000 C   0  0
    9.6138   10.0475    0.0000 C   0  0
    8.8885    9.6320    0.0000 C   0  0
    8.1632   10.0475    0.0000 C   0  0
    7.4378    9.6320    0.0000 C   0  0
    6.7125   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011280

> <Synonyms>
LMGL03011280

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011280

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23975

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5374    7.3678    0.0000 C   0  0
   19.8218    6.9559    0.0000 C   0  0  1  0  0  0
   19.1065    7.3678    0.0000 C   0  0
   18.3909    6.9559    0.0000 O   0  0
   17.6757    7.3678    0.0000 C   0  0
   17.6757    8.1947    0.0000 O   0  0
   19.4083    6.2405    0.0000 O   0  0
   18.6930    5.8270    0.0000 C   0  0
   18.6930    5.0000    0.0000 O   0  0
   17.9777    6.2405    0.0000 C   0  0
   16.9603    6.9559    0.0000 C   0  0
   20.5374    8.1940    0.0000 O   0  0
   21.1215    8.7782    0.0000 C   0  0
   21.1215    9.6043    0.0000 C   0  0
   21.8370    8.3650    0.0000 O   0  0
   17.2568    5.8270    0.0000 C   0  0
   16.5358    6.2405    0.0000 C   0  0
   15.8148    5.8270    0.0000 C   0  0
   15.0938    6.2405    0.0000 C   0  0
   14.3728    5.8270    0.0000 C   0  0
   13.6518    6.2405    0.0000 C   0  0
   12.9309    5.8270    0.0000 C   0  0
   12.2099    6.2405    0.0000 C   0  0
   11.4889    5.8270    0.0000 C   0  0
   10.7679    6.2405    0.0000 C   0  0
   10.0469    5.8270    0.0000 C   0  0
    9.3259    6.2405    0.0000 C   0  0
    8.6049    5.8270    0.0000 C   0  0
    7.8839    6.2405    0.0000 C   0  0
    7.1630    5.8270    0.0000 C   0  0
    6.4420    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   16.2394    7.3678    0.0000 C   0  0
   15.5184    6.9559    0.0000 C   0  0
   14.7974    7.3678    0.0000 C   0  0
   14.0764    6.9559    0.0000 C   0  0
   13.3554    7.3678    0.0000 C   0  0
   12.6345    6.9559    0.0000 C   0  0
   11.9135    7.3678    0.0000 C   0  0
   11.1925    6.9559    0.0000 C   0  0
   10.4715    7.3678    0.0000 C   0  0
    9.7505    6.9559    0.0000 C   0  0
    9.0295    7.3678    0.0000 C   0  0
    8.3085    6.9559    0.0000 C   0  0
    7.5875    7.3678    0.0000 C   0  0
    6.8666    6.9559    0.0000 C   0  0
    6.1456    7.3678    0.0000 C   0  0
    5.4246    6.9559    0.0000 C   0  0
   20.4011   10.0174    0.0000 C   0  0
   19.6801    9.6044    0.0000 C   0  0
   18.9591   10.0174    0.0000 C   0  0
   18.2381    9.6044    0.0000 C   0  0
   17.5171   10.0174    0.0000 C   0  0
   16.7962    9.6044    0.0000 C   0  0
   16.0752   10.0174    0.0000 C   0  0
   15.3542    9.6044    0.0000 C   0  0
   14.6332    9.6044    0.0000 C   0  0
   13.9122   10.0174    0.0000 C   0  0
   13.1912    9.6044    0.0000 C   0  0
   12.4702    9.6044    0.0000 C   0  0
   11.7492   10.0174    0.0000 C   0  0
   11.0283    9.6044    0.0000 C   0  0
   10.3073    9.6044    0.0000 C   0  0
    9.5863   10.0174    0.0000 C   0  0
    8.8653    9.6044    0.0000 C   0  0
    8.1443   10.0174    0.0000 C   0  0
    7.4233    9.6044    0.0000 C   0  0
    6.7023   10.0174    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011281

> <Synonyms>
LMGL03011281

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011281

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23976

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1440    7.3727    0.0000 C   0  0
   19.4269    6.9599    0.0000 C   0  0  1  0  0  0
   18.7102    7.3727    0.0000 C   0  0
   17.9931    6.9599    0.0000 O   0  0
   17.2764    7.3727    0.0000 C   0  0
   17.2764    8.2013    0.0000 O   0  0
   19.0126    6.2431    0.0000 O   0  0
   18.2958    5.8287    0.0000 C   0  0
   18.2958    5.0000    0.0000 O   0  0
   17.5790    6.2431    0.0000 C   0  0
   16.5595    6.9599    0.0000 C   0  0
   20.1440    8.2006    0.0000 O   0  0
   20.7293    8.7860    0.0000 C   0  0
   20.7293    9.6138    0.0000 C   0  0
   21.4462    8.3720    0.0000 O   0  0
   16.8566    5.8287    0.0000 C   0  0
   16.1341    6.2431    0.0000 C   0  0
   15.4117    5.8287    0.0000 C   0  0
   14.6892    6.2431    0.0000 C   0  0
   13.9667    5.8287    0.0000 C   0  0
   13.2442    6.2431    0.0000 C   0  0
   12.5218    5.8287    0.0000 C   0  0
   11.7993    6.2431    0.0000 C   0  0
   11.0768    5.8287    0.0000 C   0  0
   10.3543    6.2431    0.0000 C   0  0
    9.6319    5.8287    0.0000 C   0  0
    8.9094    6.2431    0.0000 C   0  0
    8.1869    5.8287    0.0000 C   0  0
    7.4644    6.2431    0.0000 C   0  0
    6.7420    5.8287    0.0000 C   0  0
    6.0195    6.2431    0.0000 C   0  0
    5.2970    5.8287    0.0000 C   0  0
   15.8371    7.3727    0.0000 C   0  0
   15.1147    6.9599    0.0000 C   0  0
   14.3922    7.3727    0.0000 C   0  0
   13.6697    6.9599    0.0000 C   0  0
   12.9472    7.3727    0.0000 C   0  0
   12.2248    6.9599    0.0000 C   0  0
   11.5023    7.3727    0.0000 C   0  0
   10.7798    7.3727    0.0000 C   0  0
   10.0573    6.9599    0.0000 C   0  0
    9.3349    7.3727    0.0000 C   0  0
    8.6124    6.9599    0.0000 C   0  0
    7.8899    7.3727    0.0000 C   0  0
    7.1674    6.9599    0.0000 C   0  0
    6.4450    7.3727    0.0000 C   0  0
    5.7225    6.9599    0.0000 C   0  0
    5.0000    7.3727    0.0000 C   0  0
   20.0074   10.0277    0.0000 C   0  0
   19.2849    9.6139    0.0000 C   0  0
   18.5625   10.0277    0.0000 C   0  0
   17.8400    9.6139    0.0000 C   0  0
   17.1175   10.0277    0.0000 C   0  0
   16.3950    9.6139    0.0000 C   0  0
   15.6726   10.0277    0.0000 C   0  0
   14.9501    9.6139    0.0000 C   0  0
   14.2276    9.6139    0.0000 C   0  0
   13.5051   10.0277    0.0000 C   0  0
   12.7827    9.6139    0.0000 C   0  0
   12.0602    9.6139    0.0000 C   0  0
   11.3377   10.0277    0.0000 C   0  0
   10.6152    9.6139    0.0000 C   0  0
    9.8928    9.6139    0.0000 C   0  0
    9.1703   10.0277    0.0000 C   0  0
    8.4478    9.6139    0.0000 C   0  0
    7.7253   10.0277    0.0000 C   0  0
    7.0029    9.6139    0.0000 C   0  0
    6.2804   10.0277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011282

> <Synonyms>
LMGL03011282

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011282

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
23977

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2679    7.3921    0.0000 C   0  0
   19.5450    6.9760    0.0000 C   0  0  1  0  0  0
   18.8223    7.3921    0.0000 C   0  0
   18.0994    6.9760    0.0000 O   0  0
   17.3768    7.3921    0.0000 C   0  0
   17.3768    8.2275    0.0000 O   0  0
   19.1273    6.2532    0.0000 O   0  0
   18.4045    5.8355    0.0000 C   0  0
   18.4045    5.0000    0.0000 O   0  0
   17.6819    6.2532    0.0000 C   0  0
   16.6541    6.9760    0.0000 C   0  0
   20.2679    8.2268    0.0000 O   0  0
   20.8580    8.8169    0.0000 C   0  0
   20.8580    9.6516    0.0000 C   0  0
   21.5808    8.3995    0.0000 O   0  0
   16.9536    5.8355    0.0000 C   0  0
   16.2252    6.2532    0.0000 C   0  0
   15.4969    5.8355    0.0000 C   0  0
   14.7685    6.2532    0.0000 C   0  0
   14.0401    5.8355    0.0000 C   0  0
   13.3117    6.2532    0.0000 C   0  0
   12.5833    5.8355    0.0000 C   0  0
   11.8549    5.8355    0.0000 C   0  0
   11.1265    6.2532    0.0000 C   0  0
   10.3982    5.8355    0.0000 C   0  0
    9.6698    5.8355    0.0000 C   0  0
    8.9414    6.2532    0.0000 C   0  0
    8.2130    5.8355    0.0000 C   0  0
    7.4846    5.8355    0.0000 C   0  0
    6.7562    6.2532    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
   15.9258    7.3921    0.0000 C   0  0
   15.1974    6.9760    0.0000 C   0  0
   14.4690    7.3921    0.0000 C   0  0
   13.7406    6.9760    0.0000 C   0  0
   13.0122    7.3921    0.0000 C   0  0
   12.2839    6.9760    0.0000 C   0  0
   11.5555    7.3921    0.0000 C   0  0
   10.8271    7.3921    0.0000 C   0  0
   10.0987    6.9760    0.0000 C   0  0
    9.3703    7.3921    0.0000 C   0  0
    8.6419    7.3921    0.0000 C   0  0
    7.9135    6.9760    0.0000 C   0  0
    7.1852    7.3921    0.0000 C   0  0
    6.4568    6.9760    0.0000 C   0  0
    5.7284    7.3921    0.0000 C   0  0
    5.0000    6.9760    0.0000 C   0  0
   20.1302   10.0689    0.0000 C   0  0
   19.4018    9.6517    0.0000 C   0  0
   18.6734   10.0689    0.0000 C   0  0
   17.9450    9.6517    0.0000 C   0  0
   17.2167   10.0689    0.0000 C   0  0
   16.4883    9.6517    0.0000 C   0  0
   15.7599   10.0689    0.0000 C   0  0
   15.0315    9.6517    0.0000 C   0  0
   14.3031    9.6517    0.0000 C   0  0
   13.5747   10.0689    0.0000 C   0  0
   12.8463    9.6517    0.0000 C   0  0
   12.1180    9.6517    0.0000 C   0  0
   11.3896   10.0689    0.0000 C   0  0
   10.6612    9.6517    0.0000 C   0  0
    9.9328    9.6517    0.0000 C   0  0
    9.2044   10.0689    0.0000 C   0  0
    8.4760    9.6517    0.0000 C   0  0
    7.7476   10.0689    0.0000 C   0  0
    7.0192    9.6517    0.0000 C   0  0
    6.2909   10.0689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011283

> <Synonyms>
LMGL03011283

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011283

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23978

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6340    7.3826    0.0000 C   0  0
   19.9139    6.9680    0.0000 C   0  0  1  0  0  0
   19.1942    7.3826    0.0000 C   0  0
   18.4742    6.9680    0.0000 O   0  0
   17.7544    7.3826    0.0000 C   0  0
   17.7544    8.2145    0.0000 O   0  0
   19.4979    6.2482    0.0000 O   0  0
   18.7781    5.8322    0.0000 C   0  0
   18.7781    5.0000    0.0000 O   0  0
   18.0583    6.2482    0.0000 C   0  0
   17.0346    6.9680    0.0000 C   0  0
   20.6340    8.2138    0.0000 O   0  0
   21.2217    8.8017    0.0000 C   0  0
   21.2217    9.6329    0.0000 C   0  0
   21.9416    8.3859    0.0000 O   0  0
   17.3330    5.8322    0.0000 C   0  0
   16.6075    6.2482    0.0000 C   0  0
   15.8820    5.8322    0.0000 C   0  0
   15.1566    5.8322    0.0000 C   0  0
   14.4311    6.2482    0.0000 C   0  0
   13.7056    5.8322    0.0000 C   0  0
   12.9802    5.8322    0.0000 C   0  0
   12.2547    6.2482    0.0000 C   0  0
   11.5292    5.8322    0.0000 C   0  0
   10.8038    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    5.8322    0.0000 C   0  0
    7.9019    6.2482    0.0000 C   0  0
    7.1764    5.8322    0.0000 C   0  0
    6.4509    6.2482    0.0000 C   0  0
    5.7255    5.8322    0.0000 C   0  0
    5.0000    6.2482    0.0000 C   0  0
   16.3093    7.3826    0.0000 C   0  0
   15.5838    6.9680    0.0000 C   0  0
   14.8583    7.3826    0.0000 C   0  0
   14.1328    6.9680    0.0000 C   0  0
   13.4074    7.3826    0.0000 C   0  0
   12.6819    6.9680    0.0000 C   0  0
   11.9564    7.3826    0.0000 C   0  0
   11.2310    6.9680    0.0000 C   0  0
   10.5055    7.3826    0.0000 C   0  0
    9.7800    6.9680    0.0000 C   0  0
    9.0546    7.3826    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3826    0.0000 C   0  0
    6.8782    6.9680    0.0000 C   0  0
   20.4968   10.0486    0.0000 C   0  0
   19.7714    9.6330    0.0000 C   0  0
   19.0459   10.0486    0.0000 C   0  0
   18.3204    9.6330    0.0000 C   0  0
   17.5949   10.0486    0.0000 C   0  0
   16.8695    9.6330    0.0000 C   0  0
   16.1440   10.0486    0.0000 C   0  0
   15.4185    9.6330    0.0000 C   0  0
   14.6931   10.0486    0.0000 C   0  0
   13.9676    9.6330    0.0000 C   0  0
   13.2421   10.0486    0.0000 C   0  0
   12.5167   10.0486    0.0000 C   0  0
   11.7912    9.6330    0.0000 C   0  0
   11.0657   10.0486    0.0000 C   0  0
   10.3403   10.0486    0.0000 C   0  0
    9.6148    9.6330    0.0000 C   0  0
    8.8893   10.0486    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
    7.4384   10.0486    0.0000 C   0  0
    6.7129    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011284

> <Synonyms>
LMGL03011284

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011284

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23979

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6337    7.3825    0.0000 C   0  0
   19.9137    6.9680    0.0000 C   0  0  1  0  0  0
   19.1940    7.3825    0.0000 C   0  0
   18.4740    6.9680    0.0000 O   0  0
   17.7543    7.3825    0.0000 C   0  0
   17.7543    8.2145    0.0000 O   0  0
   19.4977    6.2482    0.0000 O   0  0
   18.7779    5.8322    0.0000 C   0  0
   18.7779    5.0000    0.0000 O   0  0
   18.0582    6.2482    0.0000 C   0  0
   17.0345    6.9680    0.0000 C   0  0
   20.6337    8.2138    0.0000 O   0  0
   21.2215    8.8016    0.0000 C   0  0
   21.2215    9.6329    0.0000 C   0  0
   21.9414    8.3859    0.0000 O   0  0
   17.3328    5.8322    0.0000 C   0  0
   16.6073    6.2482    0.0000 C   0  0
   15.8819    5.8322    0.0000 C   0  0
   15.1564    6.2482    0.0000 C   0  0
   14.4310    5.8322    0.0000 C   0  0
   13.7055    6.2482    0.0000 C   0  0
   12.9800    6.2482    0.0000 C   0  0
   12.2546    5.8322    0.0000 C   0  0
   11.5291    6.2482    0.0000 C   0  0
   10.8037    6.2482    0.0000 C   0  0
   10.0782    5.8322    0.0000 C   0  0
    9.3528    6.2482    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   16.3091    7.3825    0.0000 C   0  0
   15.5836    6.9680    0.0000 C   0  0
   14.8582    7.3825    0.0000 C   0  0
   14.1327    6.9680    0.0000 C   0  0
   13.4073    7.3825    0.0000 C   0  0
   12.6818    6.9680    0.0000 C   0  0
   11.9563    7.3825    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5054    6.9680    0.0000 C   0  0
    9.7800    7.3825    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3291    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
   20.4966   10.0485    0.0000 C   0  0
   19.7712    9.6330    0.0000 C   0  0
   19.0457   10.0485    0.0000 C   0  0
   18.3202    9.6330    0.0000 C   0  0
   17.5948   10.0485    0.0000 C   0  0
   16.8693    9.6330    0.0000 C   0  0
   16.1439   10.0485    0.0000 C   0  0
   15.4184    9.6330    0.0000 C   0  0
   14.6929   10.0485    0.0000 C   0  0
   13.9675    9.6330    0.0000 C   0  0
   13.2420   10.0485    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911    9.6330    0.0000 C   0  0
   11.0656   10.0485    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
    7.4383   10.0485    0.0000 C   0  0
    6.7129    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011285

> <Synonyms>
LMGL03011285

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011285

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23980

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5695    7.3727    0.0000 C   0  0
   19.8525    6.9599    0.0000 C   0  0  1  0  0  0
   19.1357    7.3727    0.0000 C   0  0
   18.4186    6.9599    0.0000 O   0  0
   17.7019    7.3727    0.0000 C   0  0
   17.7019    8.2013    0.0000 O   0  0
   19.4381    6.2431    0.0000 O   0  0
   18.7213    5.8287    0.0000 C   0  0
   18.7213    5.0000    0.0000 O   0  0
   18.0045    6.2431    0.0000 C   0  0
   16.9850    6.9599    0.0000 C   0  0
   20.5695    8.2006    0.0000 O   0  0
   21.1548    8.7860    0.0000 C   0  0
   21.1548    9.6138    0.0000 C   0  0
   21.8718    8.3720    0.0000 O   0  0
   17.2821    5.8287    0.0000 C   0  0
   16.5597    6.2431    0.0000 C   0  0
   15.8372    5.8287    0.0000 C   0  0
   15.1147    6.2431    0.0000 C   0  0
   14.3922    5.8287    0.0000 C   0  0
   13.6697    6.2431    0.0000 C   0  0
   12.9473    5.8287    0.0000 C   0  0
   12.2248    6.2431    0.0000 C   0  0
   11.5023    5.8287    0.0000 C   0  0
   10.7798    5.8287    0.0000 C   0  0
   10.0573    6.2431    0.0000 C   0  0
    9.3349    5.8287    0.0000 C   0  0
    8.6124    5.8287    0.0000 C   0  0
    7.8899    6.2431    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4450    6.2431    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2431    0.0000 C   0  0
   16.2626    7.3727    0.0000 C   0  0
   15.5402    6.9599    0.0000 C   0  0
   14.8177    7.3727    0.0000 C   0  0
   14.0952    6.9599    0.0000 C   0  0
   13.3727    7.3727    0.0000 C   0  0
   12.6502    6.9599    0.0000 C   0  0
   11.9278    7.3727    0.0000 C   0  0
   11.2053    6.9599    0.0000 C   0  0
   10.4828    7.3727    0.0000 C   0  0
    9.7603    6.9599    0.0000 C   0  0
    9.0379    7.3727    0.0000 C   0  0
    8.3154    6.9599    0.0000 C   0  0
    7.5929    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
   20.4329   10.0277    0.0000 C   0  0
   19.7105    9.6139    0.0000 C   0  0
   18.9880   10.0277    0.0000 C   0  0
   18.2655    9.6139    0.0000 C   0  0
   17.5430   10.0277    0.0000 C   0  0
   16.8206    9.6139    0.0000 C   0  0
   16.0981   10.0277    0.0000 C   0  0
   15.3756    9.6139    0.0000 C   0  0
   14.6531   10.0277    0.0000 C   0  0
   13.9306    9.6139    0.0000 C   0  0
   13.2082   10.0277    0.0000 C   0  0
   12.4857   10.0277    0.0000 C   0  0
   11.7632    9.6139    0.0000 C   0  0
   11.0407   10.0277    0.0000 C   0  0
   10.3182   10.0277    0.0000 C   0  0
    9.5958    9.6139    0.0000 C   0  0
    8.8733   10.0277    0.0000 C   0  0
    8.1508    9.6139    0.0000 C   0  0
    7.4283   10.0277    0.0000 C   0  0
    6.7059    9.6139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011286

> <Synonyms>
LMGL03011286

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011286

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23981

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5693    7.3727    0.0000 C   0  0
   19.8523    6.9599    0.0000 C   0  0  1  0  0  0
   19.1355    7.3727    0.0000 C   0  0
   18.4185    6.9599    0.0000 O   0  0
   17.7017    7.3727    0.0000 C   0  0
   17.7017    8.2012    0.0000 O   0  0
   19.4379    6.2430    0.0000 O   0  0
   18.7211    5.8287    0.0000 C   0  0
   18.7211    5.0000    0.0000 O   0  0
   18.0043    6.2430    0.0000 C   0  0
   16.9849    6.9599    0.0000 C   0  0
   20.5693    8.2005    0.0000 O   0  0
   21.1546    8.7859    0.0000 C   0  0
   21.1546    9.6138    0.0000 C   0  0
   21.8716    8.3719    0.0000 O   0  0
   17.2820    5.8287    0.0000 C   0  0
   16.5595    6.2430    0.0000 C   0  0
   15.8370    5.8287    0.0000 C   0  0
   15.1146    6.2430    0.0000 C   0  0
   14.3921    5.8287    0.0000 C   0  0
   13.6696    6.2430    0.0000 C   0  0
   12.9472    5.8287    0.0000 C   0  0
   12.2247    6.2430    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7798    5.8287    0.0000 C   0  0
   10.0573    6.2430    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6123    6.2430    0.0000 C   0  0
    7.8899    5.8287    0.0000 C   0  0
    7.1674    6.2430    0.0000 C   0  0
    6.4449    5.8287    0.0000 C   0  0
    5.7225    6.2430    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2625    7.3727    0.0000 C   0  0
   15.5400    6.9599    0.0000 C   0  0
   14.8175    7.3727    0.0000 C   0  0
   14.0951    6.9599    0.0000 C   0  0
   13.3726    7.3727    0.0000 C   0  0
   12.6501    6.9599    0.0000 C   0  0
   11.9277    7.3727    0.0000 C   0  0
   11.2052    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7603    7.3727    0.0000 C   0  0
    9.0378    6.9599    0.0000 C   0  0
    8.3153    7.3727    0.0000 C   0  0
    7.5929    6.9599    0.0000 C   0  0
    6.8704    7.3727    0.0000 C   0  0
    6.1479    6.9599    0.0000 C   0  0
   20.4327   10.0277    0.0000 C   0  0
   19.7103    9.6139    0.0000 C   0  0
   18.9878   10.0277    0.0000 C   0  0
   18.2653    9.6139    0.0000 C   0  0
   17.5429   10.0277    0.0000 C   0  0
   16.8204    9.6139    0.0000 C   0  0
   16.0979   10.0277    0.0000 C   0  0
   15.3755    9.6139    0.0000 C   0  0
   14.6530   10.0277    0.0000 C   0  0
   13.9305    9.6139    0.0000 C   0  0
   13.2080   10.0277    0.0000 C   0  0
   12.4856   10.0277    0.0000 C   0  0
   11.7631    9.6139    0.0000 C   0  0
   11.0406   10.0277    0.0000 C   0  0
   10.3182   10.0277    0.0000 C   0  0
    9.5957    9.6139    0.0000 C   0  0
    8.8732   10.0277    0.0000 C   0  0
    8.1508    9.6139    0.0000 C   0  0
    7.4283   10.0277    0.0000 C   0  0
    6.7058    9.6139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011287

> <Synonyms>
LMGL03011287

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011287

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
23982

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5691    7.3727    0.0000 C   0  0
   19.8521    6.9599    0.0000 C   0  0  1  0  0  0
   19.1353    7.3727    0.0000 C   0  0
   18.4183    6.9599    0.0000 O   0  0
   17.7015    7.3727    0.0000 C   0  0
   17.7015    8.2012    0.0000 O   0  0
   19.4377    6.2430    0.0000 O   0  0
   18.7209    5.8287    0.0000 C   0  0
   18.7209    5.0000    0.0000 O   0  0
   18.0042    6.2430    0.0000 C   0  0
   16.9847    6.9599    0.0000 C   0  0
   20.5691    8.2005    0.0000 O   0  0
   21.1544    8.7859    0.0000 C   0  0
   21.1544    9.6137    0.0000 C   0  0
   21.8713    8.3719    0.0000 O   0  0
   17.2818    5.8287    0.0000 C   0  0
   16.5593    6.2430    0.0000 C   0  0
   15.8369    5.8287    0.0000 C   0  0
   15.1144    6.2430    0.0000 C   0  0
   14.3920    5.8287    0.0000 C   0  0
   13.6695    6.2430    0.0000 C   0  0
   12.9471    5.8287    0.0000 C   0  0
   12.2246    6.2430    0.0000 C   0  0
   11.5021    5.8287    0.0000 C   0  0
   10.7797    6.2430    0.0000 C   0  0
   10.0572    5.8287    0.0000 C   0  0
    9.3348    6.2430    0.0000 C   0  0
    8.6123    5.8287    0.0000 C   0  0
    7.8898    6.2430    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4449    6.2430    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2430    0.0000 C   0  0
   16.2623    7.3727    0.0000 C   0  0
   15.5399    6.9599    0.0000 C   0  0
   14.8174    7.3727    0.0000 C   0  0
   14.0950    6.9599    0.0000 C   0  0
   13.3725    7.3727    0.0000 C   0  0
   12.6500    6.9599    0.0000 C   0  0
   11.9276    7.3727    0.0000 C   0  0
   11.2051    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7602    7.3727    0.0000 C   0  0
    9.0377    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5928    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
   20.4325   10.0276    0.0000 C   0  0
   19.7101    9.6138    0.0000 C   0  0
   18.9876   10.0276    0.0000 C   0  0
   18.2652    9.6138    0.0000 C   0  0
   17.5427   10.0276    0.0000 C   0  0
   16.8202    9.6138    0.0000 C   0  0
   16.0978   10.0276    0.0000 C   0  0
   15.3753    9.6138    0.0000 C   0  0
   14.6529   10.0276    0.0000 C   0  0
   13.9304    9.6138    0.0000 C   0  0
   13.2079   10.0276    0.0000 C   0  0
   12.4855   10.0276    0.0000 C   0  0
   11.7630    9.6138    0.0000 C   0  0
   11.0406   10.0276    0.0000 C   0  0
   10.3181   10.0276    0.0000 C   0  0
    9.5956    9.6138    0.0000 C   0  0
    8.8732   10.0276    0.0000 C   0  0
    8.1507    9.6138    0.0000 C   0  0
    7.4283   10.0276    0.0000 C   0  0
    6.7058    9.6138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011288

> <Synonyms>
LMGL03011288

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011288

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
23983

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.0849    7.3635    0.0000 C   0  0
   19.3706    6.9523    0.0000 C   0  0  1  0  0  0
   18.6567    7.3635    0.0000 C   0  0
   17.9424    6.9523    0.0000 O   0  0
   17.2285    7.3635    0.0000 C   0  0
   17.2285    8.1888    0.0000 O   0  0
   18.9579    6.2382    0.0000 O   0  0
   18.2439    5.8255    0.0000 C   0  0
   18.2439    5.0000    0.0000 O   0  0
   17.5299    6.2382    0.0000 C   0  0
   16.5144    6.9523    0.0000 C   0  0
   20.0849    8.1881    0.0000 O   0  0
   20.6679    8.7712    0.0000 C   0  0
   20.6679    9.5958    0.0000 C   0  0
   21.3821    8.3588    0.0000 O   0  0
   16.8104    5.8255    0.0000 C   0  0
   16.0907    6.2382    0.0000 C   0  0
   15.3710    5.8255    0.0000 C   0  0
   14.6514    6.2382    0.0000 C   0  0
   13.9317    5.8255    0.0000 C   0  0
   13.2121    6.2382    0.0000 C   0  0
   12.4924    5.8255    0.0000 C   0  0
   11.7728    6.2382    0.0000 C   0  0
   11.0531    5.8255    0.0000 C   0  0
   10.3335    6.2382    0.0000 C   0  0
    9.6138    5.8255    0.0000 C   0  0
    8.8941    6.2382    0.0000 C   0  0
    8.1745    5.8255    0.0000 C   0  0
    7.4548    6.2382    0.0000 C   0  0
    6.7352    5.8255    0.0000 C   0  0
    6.0155    6.2382    0.0000 C   0  0
    5.2959    5.8255    0.0000 C   0  0
   15.7948    7.3635    0.0000 C   0  0
   15.0752    6.9523    0.0000 C   0  0
   14.3555    7.3635    0.0000 C   0  0
   13.6359    6.9523    0.0000 C   0  0
   12.9162    7.3635    0.0000 C   0  0
   12.1966    6.9523    0.0000 C   0  0
   11.4769    7.3635    0.0000 C   0  0
   10.7573    6.9523    0.0000 C   0  0
   10.0376    7.3635    0.0000 C   0  0
    9.3179    6.9523    0.0000 C   0  0
    8.5983    7.3635    0.0000 C   0  0
    7.8786    6.9523    0.0000 C   0  0
    7.1590    7.3635    0.0000 C   0  0
    6.4393    6.9523    0.0000 C   0  0
    5.7197    7.3635    0.0000 C   0  0
    5.0000    6.9523    0.0000 C   0  0
   19.9489   10.0081    0.0000 C   0  0
   19.2292    9.5959    0.0000 C   0  0
   18.5096   10.0081    0.0000 C   0  0
   17.7899    9.5959    0.0000 C   0  0
   17.0702   10.0081    0.0000 C   0  0
   16.3506    9.5959    0.0000 C   0  0
   15.6309   10.0081    0.0000 C   0  0
   14.9113    9.5959    0.0000 C   0  0
   14.1916   10.0081    0.0000 C   0  0
   13.4720    9.5959    0.0000 C   0  0
   12.7523   10.0081    0.0000 C   0  0
   12.0326   10.0081    0.0000 C   0  0
   11.3130    9.5959    0.0000 C   0  0
   10.5933   10.0081    0.0000 C   0  0
    9.8737   10.0081    0.0000 C   0  0
    9.1540    9.5959    0.0000 C   0  0
    8.4344   10.0081    0.0000 C   0  0
    7.7147    9.5959    0.0000 C   0  0
    6.9950   10.0081    0.0000 C   0  0
    6.2754    9.5959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011289

> <Synonyms>
LMGL03011289

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011289

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23984

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2069    7.3826    0.0000 C   0  0
   19.4869    6.9681    0.0000 C   0  0  1  0  0  0
   18.7672    7.3826    0.0000 C   0  0
   18.0471    6.9681    0.0000 O   0  0
   17.3274    7.3826    0.0000 C   0  0
   17.3274    8.2146    0.0000 O   0  0
   19.0709    6.2482    0.0000 O   0  0
   18.3510    5.8322    0.0000 C   0  0
   18.3510    5.0000    0.0000 O   0  0
   17.6313    6.2482    0.0000 C   0  0
   16.6076    6.9681    0.0000 C   0  0
   20.2069    8.2139    0.0000 O   0  0
   20.7947    8.8017    0.0000 C   0  0
   20.7947    9.6330    0.0000 C   0  0
   21.5146    8.3860    0.0000 O   0  0
   16.9059    5.8322    0.0000 C   0  0
   16.1804    6.2482    0.0000 C   0  0
   15.4550    5.8322    0.0000 C   0  0
   14.7295    6.2482    0.0000 C   0  0
   14.0040    5.8322    0.0000 C   0  0
   13.2785    6.2482    0.0000 C   0  0
   12.5530    5.8322    0.0000 C   0  0
   11.8276    5.8322    0.0000 C   0  0
   11.1021    6.2482    0.0000 C   0  0
   10.3766    5.8322    0.0000 C   0  0
    9.6511    5.8322    0.0000 C   0  0
    8.9256    6.2482    0.0000 C   0  0
    8.2002    5.8322    0.0000 C   0  0
    7.4747    5.8322    0.0000 C   0  0
    6.7492    6.2482    0.0000 C   0  0
    6.0237    5.8322    0.0000 C   0  0
   15.8822    7.3826    0.0000 C   0  0
   15.1567    6.9681    0.0000 C   0  0
   14.4312    7.3826    0.0000 C   0  0
   13.7057    6.9681    0.0000 C   0  0
   12.9803    7.3826    0.0000 C   0  0
   12.2548    6.9681    0.0000 C   0  0
   11.5293    7.3826    0.0000 C   0  0
   10.8038    7.3826    0.0000 C   0  0
   10.0784    6.9681    0.0000 C   0  0
    9.3529    7.3826    0.0000 C   0  0
    8.6274    6.9681    0.0000 C   0  0
    7.9019    7.3826    0.0000 C   0  0
    7.1764    6.9681    0.0000 C   0  0
    6.4510    7.3826    0.0000 C   0  0
    5.7255    6.9681    0.0000 C   0  0
    5.0000    7.3826    0.0000 C   0  0
   20.0698   10.0486    0.0000 C   0  0
   19.3443    9.6331    0.0000 C   0  0
   18.6188   10.0486    0.0000 C   0  0
   17.8934    9.6331    0.0000 C   0  0
   17.1679   10.0486    0.0000 C   0  0
   16.4424    9.6331    0.0000 C   0  0
   15.7169   10.0486    0.0000 C   0  0
   14.9915    9.6331    0.0000 C   0  0
   14.2660   10.0486    0.0000 C   0  0
   13.5405    9.6331    0.0000 C   0  0
   12.8150   10.0486    0.0000 C   0  0
   12.0895   10.0486    0.0000 C   0  0
   11.3641    9.6331    0.0000 C   0  0
   10.6386   10.0486    0.0000 C   0  0
    9.9131   10.0486    0.0000 C   0  0
    9.1876    9.6331    0.0000 C   0  0
    8.4621   10.0486    0.0000 C   0  0
    7.7367    9.6331    0.0000 C   0  0
    7.0112   10.0486    0.0000 C   0  0
    6.2857    9.6331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011290

> <Synonyms>
LMGL03011290

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011290

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23985

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2067    7.3826    0.0000 C   0  0
   19.4867    6.9680    0.0000 C   0  0  1  0  0  0
   18.7670    7.3826    0.0000 C   0  0
   18.0470    6.9680    0.0000 O   0  0
   17.3272    7.3826    0.0000 C   0  0
   17.3272    8.2145    0.0000 O   0  0
   19.0707    6.2482    0.0000 O   0  0
   18.3508    5.8322    0.0000 C   0  0
   18.3508    5.0000    0.0000 O   0  0
   17.6311    6.2482    0.0000 C   0  0
   16.6074    6.9680    0.0000 C   0  0
   20.2067    8.2138    0.0000 O   0  0
   20.7945    8.8017    0.0000 C   0  0
   20.7945    9.6329    0.0000 C   0  0
   21.5144    8.3859    0.0000 O   0  0
   16.9058    5.8322    0.0000 C   0  0
   16.1803    6.2482    0.0000 C   0  0
   15.4548    5.8322    0.0000 C   0  0
   14.7293    6.2482    0.0000 C   0  0
   14.0039    5.8322    0.0000 C   0  0
   13.2784    6.2482    0.0000 C   0  0
   12.5529    5.8322    0.0000 C   0  0
   11.8275    5.8322    0.0000 C   0  0
   11.1020    6.2482    0.0000 C   0  0
   10.3765    5.8322    0.0000 C   0  0
    9.6511    5.8322    0.0000 C   0  0
    8.9256    6.2482    0.0000 C   0  0
    8.2001    5.8322    0.0000 C   0  0
    7.4747    6.2482    0.0000 C   0  0
    6.7492    5.8322    0.0000 C   0  0
    6.0237    6.2482    0.0000 C   0  0
   15.8820    7.3826    0.0000 C   0  0
   15.1566    6.9680    0.0000 C   0  0
   14.4311    7.3826    0.0000 C   0  0
   13.7056    6.9680    0.0000 C   0  0
   12.9802    7.3826    0.0000 C   0  0
   12.2547    6.9680    0.0000 C   0  0
   11.5292    7.3826    0.0000 C   0  0
   10.8038    7.3826    0.0000 C   0  0
   10.0783    6.9680    0.0000 C   0  0
    9.3528    7.3826    0.0000 C   0  0
    8.6273    7.3826    0.0000 C   0  0
    7.9019    6.9680    0.0000 C   0  0
    7.1764    7.3826    0.0000 C   0  0
    6.4509    6.9680    0.0000 C   0  0
    5.7255    7.3826    0.0000 C   0  0
    5.0000    6.9680    0.0000 C   0  0
   20.0696   10.0486    0.0000 C   0  0
   19.3441    9.6330    0.0000 C   0  0
   18.6187   10.0486    0.0000 C   0  0
   17.8932    9.6330    0.0000 C   0  0
   17.1677   10.0486    0.0000 C   0  0
   16.4423    9.6330    0.0000 C   0  0
   15.7168   10.0486    0.0000 C   0  0
   14.9913    9.6330    0.0000 C   0  0
   14.2658   10.0486    0.0000 C   0  0
   13.5404    9.6330    0.0000 C   0  0
   12.8149   10.0486    0.0000 C   0  0
   12.0894   10.0486    0.0000 C   0  0
   11.3640    9.6330    0.0000 C   0  0
   10.6385   10.0486    0.0000 C   0  0
    9.9130   10.0486    0.0000 C   0  0
    9.1876    9.6330    0.0000 C   0  0
    8.4621   10.0486    0.0000 C   0  0
    7.7366    9.6330    0.0000 C   0  0
    7.0112   10.0486    0.0000 C   0  0
    6.2857    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011291

> <Synonyms>
LMGL03011291

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011291

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23986

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9438    6.9720    0.0000 C   0  0  1  0  0  0
   19.2226    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7800    7.3873    0.0000 C   0  0
   17.7800    8.2210    0.0000 O   0  0
   19.5269    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0845    6.2507    0.0000 C   0  0
   17.0587    6.9720    0.0000 C   0  0
   20.6652    8.2203    0.0000 O   0  0
   21.2541    8.8093    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9755    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9038    5.8338    0.0000 C   0  0
   15.1769    6.2507    0.0000 C   0  0
   14.4500    5.8338    0.0000 C   0  0
   13.7230    6.2507    0.0000 C   0  0
   12.9961    6.2507    0.0000 C   0  0
   12.2692    5.8338    0.0000 C   0  0
   11.5423    6.2507    0.0000 C   0  0
   10.8154    6.2507    0.0000 C   0  0
   10.0884    5.8338    0.0000 C   0  0
    9.3615    6.2507    0.0000 C   0  0
    8.6346    6.2507    0.0000 C   0  0
    7.9077    5.8338    0.0000 C   0  0
    7.1808    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3319    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2434    6.9720    0.0000 C   0  0
   10.5165    7.3873    0.0000 C   0  0
    9.7896    6.9720    0.0000 C   0  0
    9.0627    7.3873    0.0000 C   0  0
    8.3358    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
   20.5278   10.0587    0.0000 C   0  0
   19.8009    9.6423    0.0000 C   0  0
   19.0740   10.0587    0.0000 C   0  0
   18.3471    9.6423    0.0000 C   0  0
   17.6201   10.0587    0.0000 C   0  0
   16.8932   10.0587    0.0000 C   0  0
   16.1663    9.6423    0.0000 C   0  0
   15.4394   10.0587    0.0000 C   0  0
   14.7125   10.0587    0.0000 C   0  0
   13.9855    9.6423    0.0000 C   0  0
   13.2586   10.0587    0.0000 C   0  0
   12.5317   10.0587    0.0000 C   0  0
   11.8048    9.6423    0.0000 C   0  0
   11.0779   10.0587    0.0000 C   0  0
   10.3509   10.0587    0.0000 C   0  0
    9.6240    9.6423    0.0000 C   0  0
    8.8971   10.0587    0.0000 C   0  0
    8.1702    9.6423    0.0000 C   0  0
    7.4433   10.0587    0.0000 C   0  0
    6.7163    9.6423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011292

> <Synonyms>
LMGL03011292

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011292

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23987

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6650    7.3873    0.0000 C   0  0
   19.9436    6.9719    0.0000 C   0  0  1  0  0  0
   19.2224    7.3873    0.0000 C   0  0
   18.5009    6.9719    0.0000 O   0  0
   17.7798    7.3873    0.0000 C   0  0
   17.7798    8.2209    0.0000 O   0  0
   19.5267    6.2507    0.0000 O   0  0
   18.8054    5.8338    0.0000 C   0  0
   18.8054    5.0000    0.0000 O   0  0
   18.0843    6.2507    0.0000 C   0  0
   17.0585    6.9719    0.0000 C   0  0
   20.6650    8.2202    0.0000 O   0  0
   21.2539    8.8092    0.0000 C   0  0
   21.2539    9.6421    0.0000 C   0  0
   21.9753    8.3927    0.0000 O   0  0
   17.3575    5.8338    0.0000 C   0  0
   16.6306    6.2507    0.0000 C   0  0
   15.9036    5.8338    0.0000 C   0  0
   15.1767    6.2507    0.0000 C   0  0
   14.4498    5.8338    0.0000 C   0  0
   13.7229    6.2507    0.0000 C   0  0
   12.9960    5.8338    0.0000 C   0  0
   12.2691    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6345    5.8338    0.0000 C   0  0
    7.9076    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3317    7.3873    0.0000 C   0  0
   15.6048    6.9719    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1510    6.9719    0.0000 C   0  0
   13.4241    7.3873    0.0000 C   0  0
   12.6972    6.9719    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    6.9719    0.0000 C   0  0
    8.3357    7.3873    0.0000 C   0  0
    7.6088    6.9719    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
   20.5276   10.0586    0.0000 C   0  0
   19.8007    9.6422    0.0000 C   0  0
   19.0738   10.0586    0.0000 C   0  0
   18.3469    9.6422    0.0000 C   0  0
   17.6200   10.0586    0.0000 C   0  0
   16.8931   10.0586    0.0000 C   0  0
   16.1661    9.6422    0.0000 C   0  0
   15.4392   10.0586    0.0000 C   0  0
   14.7123   10.0586    0.0000 C   0  0
   13.9854    9.6422    0.0000 C   0  0
   13.2585   10.0586    0.0000 C   0  0
   12.5316   10.0586    0.0000 C   0  0
   11.8047    9.6422    0.0000 C   0  0
   11.0778   10.0586    0.0000 C   0  0
   10.3509   10.0586    0.0000 C   0  0
    9.6240    9.6422    0.0000 C   0  0
    8.8970   10.0586    0.0000 C   0  0
    8.1701    9.6422    0.0000 C   0  0
    7.4432   10.0586    0.0000 C   0  0
    6.7163    9.6422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011293

> <Synonyms>
LMGL03011293

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011293

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23988

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6001    7.3774    0.0000 C   0  0
   19.8816    6.9638    0.0000 C   0  0  1  0  0  0
   19.1634    7.3774    0.0000 C   0  0
   18.4450    6.9638    0.0000 O   0  0
   17.7268    7.3774    0.0000 C   0  0
   17.7268    8.2076    0.0000 O   0  0
   19.4665    6.2455    0.0000 O   0  0
   18.7482    5.8304    0.0000 C   0  0
   18.7482    5.0000    0.0000 O   0  0
   18.0300    6.2455    0.0000 C   0  0
   17.0085    6.9638    0.0000 C   0  0
   20.6001    8.2069    0.0000 O   0  0
   21.1865    8.7934    0.0000 C   0  0
   21.1865    9.6229    0.0000 C   0  0
   21.9049    8.3786    0.0000 O   0  0
   17.3062    5.8304    0.0000 C   0  0
   16.5823    6.2455    0.0000 C   0  0
   15.8584    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4107    5.8304    0.0000 C   0  0
   13.6868    6.2455    0.0000 C   0  0
   12.9629    5.8304    0.0000 C   0  0
   12.2390    6.2455    0.0000 C   0  0
   11.5151    5.8304    0.0000 C   0  0
   10.7912    5.8304    0.0000 C   0  0
   10.0673    6.2455    0.0000 C   0  0
    9.3434    5.8304    0.0000 C   0  0
    8.6195    6.2455    0.0000 C   0  0
    7.8956    5.8304    0.0000 C   0  0
    7.1717    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2847    7.3774    0.0000 C   0  0
   15.5608    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3892    7.3774    0.0000 C   0  0
   12.6653    6.9638    0.0000 C   0  0
   11.9414    7.3774    0.0000 C   0  0
   11.2175    6.9638    0.0000 C   0  0
   10.4936    7.3774    0.0000 C   0  0
    9.7697    6.9638    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4632   10.0376    0.0000 C   0  0
   19.7393    9.6230    0.0000 C   0  0
   19.0154   10.0376    0.0000 C   0  0
   18.2915    9.6230    0.0000 C   0  0
   17.5676   10.0376    0.0000 C   0  0
   16.8437   10.0376    0.0000 C   0  0
   16.1199    9.6230    0.0000 C   0  0
   15.3960   10.0376    0.0000 C   0  0
   14.6721   10.0376    0.0000 C   0  0
   13.9482    9.6230    0.0000 C   0  0
   13.2243   10.0376    0.0000 C   0  0
   12.5004   10.0376    0.0000 C   0  0
   11.7765    9.6230    0.0000 C   0  0
   11.0526   10.0376    0.0000 C   0  0
   10.3287   10.0376    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0376    0.0000 C   0  0
    8.1570    9.6230    0.0000 C   0  0
    7.4331   10.0376    0.0000 C   0  0
    6.7092    9.6230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011294

> <Synonyms>
LMGL03011294

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011294

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
23989

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5999    7.3774    0.0000 C   0  0
   19.8814    6.9637    0.0000 C   0  0  1  0  0  0
   19.1632    7.3774    0.0000 C   0  0
   18.4448    6.9637    0.0000 O   0  0
   17.7266    7.3774    0.0000 C   0  0
   17.7266    8.2075    0.0000 O   0  0
   19.4663    6.2455    0.0000 O   0  0
   18.7480    5.8304    0.0000 C   0  0
   18.7480    5.0000    0.0000 O   0  0
   18.0299    6.2455    0.0000 C   0  0
   17.0084    6.9637    0.0000 C   0  0
   20.5999    8.2068    0.0000 O   0  0
   21.1863    8.7934    0.0000 C   0  0
   21.1863    9.6228    0.0000 C   0  0
   21.9047    8.3785    0.0000 O   0  0
   17.3061    5.8304    0.0000 C   0  0
   16.5822    6.2455    0.0000 C   0  0
   15.8583    5.8304    0.0000 C   0  0
   15.1344    6.2455    0.0000 C   0  0
   14.4105    5.8304    0.0000 C   0  0
   13.6866    6.2455    0.0000 C   0  0
   12.9628    5.8304    0.0000 C   0  0
   12.2389    6.2455    0.0000 C   0  0
   11.5150    5.8304    0.0000 C   0  0
   10.7911    6.2455    0.0000 C   0  0
   10.0672    5.8304    0.0000 C   0  0
    9.3433    6.2455    0.0000 C   0  0
    8.6194    5.8304    0.0000 C   0  0
    7.8955    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2846    7.3774    0.0000 C   0  0
   15.5607    6.9637    0.0000 C   0  0
   14.8368    7.3774    0.0000 C   0  0
   14.1129    6.9637    0.0000 C   0  0
   13.3890    7.3774    0.0000 C   0  0
   12.6652    6.9637    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9637    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    6.9637    0.0000 C   0  0
    8.3218    7.3774    0.0000 C   0  0
    7.5979    6.9637    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9637    0.0000 C   0  0
   20.4630   10.0375    0.0000 C   0  0
   19.7391    9.6229    0.0000 C   0  0
   19.0152   10.0375    0.0000 C   0  0
   18.2914    9.6229    0.0000 C   0  0
   17.5675   10.0375    0.0000 C   0  0
   16.8436   10.0375    0.0000 C   0  0
   16.1197    9.6229    0.0000 C   0  0
   15.3958   10.0375    0.0000 C   0  0
   14.6719   10.0375    0.0000 C   0  0
   13.9480    9.6229    0.0000 C   0  0
   13.2242   10.0375    0.0000 C   0  0
   12.5003   10.0375    0.0000 C   0  0
   11.7764    9.6229    0.0000 C   0  0
   11.0525   10.0375    0.0000 C   0  0
   10.3286   10.0375    0.0000 C   0  0
    9.6047    9.6229    0.0000 C   0  0
    8.8808   10.0375    0.0000 C   0  0
    8.1569    9.6229    0.0000 C   0  0
    7.4331   10.0375    0.0000 C   0  0
    6.7092    9.6229    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011295

> <Synonyms>
LMGL03011295

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011295

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23990

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.9081    7.3825    0.0000 C   0  0
   19.1881    6.9680    0.0000 C   0  0  1  0  0  0
   18.4684    7.3825    0.0000 C   0  0
   17.7484    6.9680    0.0000 O   0  0
   17.0287    7.3825    0.0000 C   0  0
   17.0287    8.2145    0.0000 O   0  0
   18.7721    6.2482    0.0000 O   0  0
   18.0523    5.8322    0.0000 C   0  0
   18.0523    5.0000    0.0000 O   0  0
   17.3326    6.2482    0.0000 C   0  0
   16.3089    6.9680    0.0000 C   0  0
   19.9081    8.2138    0.0000 O   0  0
   20.4959    8.8016    0.0000 C   0  0
   20.4959    9.6328    0.0000 C   0  0
   21.2158    8.3858    0.0000 O   0  0
   16.6072    5.8322    0.0000 C   0  0
   15.8818    6.2482    0.0000 C   0  0
   15.1563    5.8322    0.0000 C   0  0
   14.4309    6.2482    0.0000 C   0  0
   13.7054    5.8322    0.0000 C   0  0
   12.9800    6.2482    0.0000 C   0  0
   12.2545    5.8322    0.0000 C   0  0
   11.5291    6.2482    0.0000 C   0  0
   10.8036    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3527    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   15.5835    7.3825    0.0000 C   0  0
   14.8581    6.9680    0.0000 C   0  0
   14.1326    7.3825    0.0000 C   0  0
   13.4072    6.9680    0.0000 C   0  0
   12.6817    7.3825    0.0000 C   0  0
   11.9563    6.9680    0.0000 C   0  0
   11.2308    7.3825    0.0000 C   0  0
   10.5054    7.3825    0.0000 C   0  0
    9.7799    6.9680    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3290    7.3825    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3825    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
    5.4272    7.3825    0.0000 C   0  0
   19.7710   10.0484    0.0000 C   0  0
   19.0456    9.6329    0.0000 C   0  0
   18.3201   10.0484    0.0000 C   0  0
   17.5947    9.6329    0.0000 C   0  0
   16.8692   10.0484    0.0000 C   0  0
   16.1438   10.0484    0.0000 C   0  0
   15.4183    9.6329    0.0000 C   0  0
   14.6929   10.0484    0.0000 C   0  0
   13.9674   10.0484    0.0000 C   0  0
   13.2419    9.6329    0.0000 C   0  0
   12.5165   10.0484    0.0000 C   0  0
   11.7910   10.0484    0.0000 C   0  0
   11.0656    9.6329    0.0000 C   0  0
   10.3401   10.0484    0.0000 C   0  0
    9.6147   10.0484    0.0000 C   0  0
    8.8892    9.6329    0.0000 C   0  0
    8.1638   10.0484    0.0000 C   0  0
    7.4383    9.6329    0.0000 C   0  0
    6.7129   10.0484    0.0000 C   0  0
    5.9874    9.6329    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011296

> <Synonyms>
LMGL03011296

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011296

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
23991

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2376    7.3874    0.0000 C   0  0
   19.5161    6.9720    0.0000 C   0  0  1  0  0  0
   18.7949    7.3874    0.0000 C   0  0
   18.0734    6.9720    0.0000 O   0  0
   17.3522    7.3874    0.0000 C   0  0
   17.3522    8.2210    0.0000 O   0  0
   19.0992    6.2507    0.0000 O   0  0
   18.3779    5.8339    0.0000 C   0  0
   18.3779    5.0000    0.0000 O   0  0
   17.6567    6.2507    0.0000 C   0  0
   16.6309    6.9720    0.0000 C   0  0
   20.2376    8.2203    0.0000 O   0  0
   20.8265    8.8094    0.0000 C   0  0
   20.8265    9.6423    0.0000 C   0  0
   21.5479    8.3928    0.0000 O   0  0
   16.9299    5.8339    0.0000 C   0  0
   16.2029    6.2507    0.0000 C   0  0
   15.4760    5.8339    0.0000 C   0  0
   14.7491    6.2507    0.0000 C   0  0
   14.0221    5.8339    0.0000 C   0  0
   13.2952    6.2507    0.0000 C   0  0
   12.5682    5.8339    0.0000 C   0  0
   11.8413    5.8339    0.0000 C   0  0
   11.1144    6.2507    0.0000 C   0  0
   10.3874    5.8339    0.0000 C   0  0
    9.6605    5.8339    0.0000 C   0  0
    8.9336    6.2507    0.0000 C   0  0
    8.2066    5.8339    0.0000 C   0  0
    7.4797    5.8339    0.0000 C   0  0
    6.7527    6.2507    0.0000 C   0  0
    6.0258    5.8339    0.0000 C   0  0
   15.9041    7.3874    0.0000 C   0  0
   15.1772    6.9720    0.0000 C   0  0
   14.4502    7.3874    0.0000 C   0  0
   13.7233    6.9720    0.0000 C   0  0
   12.9963    7.3874    0.0000 C   0  0
   12.2694    6.9720    0.0000 C   0  0
   11.5425    7.3874    0.0000 C   0  0
   10.8155    6.9720    0.0000 C   0  0
   10.0886    7.3874    0.0000 C   0  0
    9.3616    6.9720    0.0000 C   0  0
    8.6347    7.3874    0.0000 C   0  0
    7.9078    6.9720    0.0000 C   0  0
    7.1808    7.3874    0.0000 C   0  0
    6.4539    6.9720    0.0000 C   0  0
    5.7269    7.3874    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
   20.1001   10.0588    0.0000 C   0  0
   19.3732    9.6424    0.0000 C   0  0
   18.6463   10.0588    0.0000 C   0  0
   17.9193    9.6424    0.0000 C   0  0
   17.1924   10.0588    0.0000 C   0  0
   16.4655   10.0588    0.0000 C   0  0
   15.7385    9.6424    0.0000 C   0  0
   15.0116   10.0588    0.0000 C   0  0
   14.2846   10.0588    0.0000 C   0  0
   13.5577    9.6424    0.0000 C   0  0
   12.8308   10.0588    0.0000 C   0  0
   12.1038   10.0588    0.0000 C   0  0
   11.3769    9.6424    0.0000 C   0  0
   10.6499   10.0588    0.0000 C   0  0
    9.9230   10.0588    0.0000 C   0  0
    9.1961    9.6424    0.0000 C   0  0
    8.4691   10.0588    0.0000 C   0  0
    7.7422    9.6424    0.0000 C   0  0
    7.0152   10.0588    0.0000 C   0  0
    6.2883    9.6424    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011297

> <Synonyms>
LMGL03011297

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011297

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23992

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2374    7.3874    0.0000 C   0  0
   19.5159    6.9720    0.0000 C   0  0  1  0  0  0
   18.7947    7.3874    0.0000 C   0  0
   18.0732    6.9720    0.0000 O   0  0
   17.3520    7.3874    0.0000 C   0  0
   17.3520    8.2210    0.0000 O   0  0
   19.0990    6.2507    0.0000 O   0  0
   18.3777    5.8338    0.0000 C   0  0
   18.3777    5.0000    0.0000 O   0  0
   17.6566    6.2507    0.0000 C   0  0
   16.6308    6.9720    0.0000 C   0  0
   20.2374    8.2203    0.0000 O   0  0
   20.8263    8.8093    0.0000 C   0  0
   20.8263    9.6423    0.0000 C   0  0
   21.5476    8.3927    0.0000 O   0  0
   16.9297    5.8338    0.0000 C   0  0
   16.2028    6.2507    0.0000 C   0  0
   15.4759    5.8338    0.0000 C   0  0
   14.7489    6.2507    0.0000 C   0  0
   14.0220    5.8338    0.0000 C   0  0
   13.2951    6.2507    0.0000 C   0  0
   12.5681    5.8338    0.0000 C   0  0
   11.8412    5.8338    0.0000 C   0  0
   11.1143    6.2507    0.0000 C   0  0
   10.3874    5.8338    0.0000 C   0  0
    9.6604    5.8338    0.0000 C   0  0
    8.9335    6.2507    0.0000 C   0  0
    8.2066    5.8338    0.0000 C   0  0
    7.4796    6.2507    0.0000 C   0  0
    6.7527    5.8338    0.0000 C   0  0
    6.0258    6.2507    0.0000 C   0  0
   15.9039    7.3874    0.0000 C   0  0
   15.1770    6.9720    0.0000 C   0  0
   14.4501    7.3874    0.0000 C   0  0
   13.7232    6.9720    0.0000 C   0  0
   12.9962    7.3874    0.0000 C   0  0
   12.2693    6.9720    0.0000 C   0  0
   11.5424    7.3874    0.0000 C   0  0
   10.8154    7.3874    0.0000 C   0  0
   10.0885    6.9720    0.0000 C   0  0
    9.3616    7.3874    0.0000 C   0  0
    8.6346    6.9720    0.0000 C   0  0
    7.9077    7.3874    0.0000 C   0  0
    7.1808    6.9720    0.0000 C   0  0
    6.4539    7.3874    0.0000 C   0  0
    5.7269    6.9720    0.0000 C   0  0
    5.0000    7.3874    0.0000 C   0  0
   20.0999   10.0587    0.0000 C   0  0
   19.3730    9.6424    0.0000 C   0  0
   18.6461   10.0587    0.0000 C   0  0
   17.9192    9.6424    0.0000 C   0  0
   17.1922   10.0587    0.0000 C   0  0
   16.4653   10.0587    0.0000 C   0  0
   15.7384    9.6424    0.0000 C   0  0
   15.0114   10.0587    0.0000 C   0  0
   14.2845   10.0587    0.0000 C   0  0
   13.5576    9.6424    0.0000 C   0  0
   12.8306   10.0587    0.0000 C   0  0
   12.1037   10.0587    0.0000 C   0  0
   11.3768    9.6424    0.0000 C   0  0
   10.6499   10.0587    0.0000 C   0  0
    9.9229   10.0587    0.0000 C   0  0
    9.1960    9.6424    0.0000 C   0  0
    8.4691   10.0587    0.0000 C   0  0
    7.7421    9.6424    0.0000 C   0  0
    7.0152   10.0587    0.0000 C   0  0
    6.2883    9.6424    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011298

> <Synonyms>
LMGL03011298

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011298

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23993

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9437    6.9720    0.0000 C   0  0  1  0  0  0
   19.2225    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7799    7.3873    0.0000 C   0  0
   17.7799    8.2209    0.0000 O   0  0
   19.5268    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0844    6.2507    0.0000 C   0  0
   17.0586    6.9720    0.0000 C   0  0
   20.6652    8.2202    0.0000 O   0  0
   21.2541    8.8092    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9754    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9037    5.8338    0.0000 C   0  0
   15.1768    6.2507    0.0000 C   0  0
   14.4499    5.8338    0.0000 C   0  0
   13.7230    6.2507    0.0000 C   0  0
   12.9961    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3318    7.3873    0.0000 C   0  0
   15.6049    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6972    6.9720    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2434    6.9720    0.0000 C   0  0
   10.5165    7.3873    0.0000 C   0  0
    9.7896    6.9720    0.0000 C   0  0
    9.0627    7.3873    0.0000 C   0  0
    8.3357    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
   20.5277   10.0586    0.0000 C   0  0
   19.8008    9.6423    0.0000 C   0  0
   19.0739   10.0586    0.0000 C   0  0
   18.3470    9.6423    0.0000 C   0  0
   17.6201   10.0586    0.0000 C   0  0
   16.8932   10.0586    0.0000 C   0  0
   16.1662    9.6423    0.0000 C   0  0
   15.4393   10.0586    0.0000 C   0  0
   14.7124   10.0586    0.0000 C   0  0
   13.9855    9.6423    0.0000 C   0  0
   13.2586   10.0586    0.0000 C   0  0
   12.5317   10.0586    0.0000 C   0  0
   11.8047    9.6423    0.0000 C   0  0
   11.0778   10.0586    0.0000 C   0  0
   10.3509   10.0586    0.0000 C   0  0
    9.6240    9.6423    0.0000 C   0  0
    8.8971   10.0586    0.0000 C   0  0
    8.1702   10.0586    0.0000 C   0  0
    7.4432    9.6423    0.0000 C   0  0
    6.7163   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011299

> <Synonyms>
LMGL03011299

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011299

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23994

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6649    7.3873    0.0000 C   0  0
   19.9435    6.9719    0.0000 C   0  0  1  0  0  0
   19.2223    7.3873    0.0000 C   0  0
   18.5009    6.9719    0.0000 O   0  0
   17.7797    7.3873    0.0000 C   0  0
   17.7797    8.2209    0.0000 O   0  0
   19.5266    6.2507    0.0000 O   0  0
   18.8054    5.8338    0.0000 C   0  0
   18.8054    5.0000    0.0000 O   0  0
   18.0842    6.2507    0.0000 C   0  0
   17.0585    6.9719    0.0000 C   0  0
   20.6649    8.2202    0.0000 O   0  0
   21.2538    8.8092    0.0000 C   0  0
   21.2538    9.6421    0.0000 C   0  0
   21.9752    8.3926    0.0000 O   0  0
   17.3574    5.8338    0.0000 C   0  0
   16.6305    6.2507    0.0000 C   0  0
   15.9036    5.8338    0.0000 C   0  0
   15.1767    6.2507    0.0000 C   0  0
   14.4498    5.8338    0.0000 C   0  0
   13.7229    6.2507    0.0000 C   0  0
   12.9960    5.8338    0.0000 C   0  0
   12.2691    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0883    6.2507    0.0000 C   0  0
    9.3614    5.8338    0.0000 C   0  0
    8.6345    6.2507    0.0000 C   0  0
    7.9076    5.8338    0.0000 C   0  0
    7.1807    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3317    7.3873    0.0000 C   0  0
   15.6048    6.9719    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1509    6.9719    0.0000 C   0  0
   13.4240    7.3873    0.0000 C   0  0
   12.6971    6.9719    0.0000 C   0  0
   11.9702    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    6.9719    0.0000 C   0  0
    8.3357    7.3873    0.0000 C   0  0
    7.6088    6.9719    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
   20.5275   10.0586    0.0000 C   0  0
   19.8006    9.6422    0.0000 C   0  0
   19.0737   10.0586    0.0000 C   0  0
   18.3468    9.6422    0.0000 C   0  0
   17.6199   10.0586    0.0000 C   0  0
   16.8930   10.0586    0.0000 C   0  0
   16.1661    9.6422    0.0000 C   0  0
   15.4392   10.0586    0.0000 C   0  0
   14.7123   10.0586    0.0000 C   0  0
   13.9854    9.6422    0.0000 C   0  0
   13.2585   10.0586    0.0000 C   0  0
   12.5316   10.0586    0.0000 C   0  0
   11.8047    9.6422    0.0000 C   0  0
   11.0777   10.0586    0.0000 C   0  0
   10.3508   10.0586    0.0000 C   0  0
    9.6239    9.6422    0.0000 C   0  0
    8.8970   10.0586    0.0000 C   0  0
    8.1701   10.0586    0.0000 C   0  0
    7.4432    9.6422    0.0000 C   0  0
    6.7163   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011300

> <Synonyms>
LMGL03011300

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011300

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23995

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6000    7.3774    0.0000 C   0  0
   19.8815    6.9638    0.0000 C   0  0  1  0  0  0
   19.1634    7.3774    0.0000 C   0  0
   18.4449    6.9638    0.0000 O   0  0
   17.7267    7.3774    0.0000 C   0  0
   17.7267    8.2076    0.0000 O   0  0
   19.4664    6.2455    0.0000 O   0  0
   18.7481    5.8304    0.0000 C   0  0
   18.7481    5.0000    0.0000 O   0  0
   18.0300    6.2455    0.0000 C   0  0
   17.0085    6.9638    0.0000 C   0  0
   20.6000    8.2068    0.0000 O   0  0
   21.1864    8.7934    0.0000 C   0  0
   21.1864    9.6229    0.0000 C   0  0
   21.9048    8.3786    0.0000 O   0  0
   17.3062    5.8304    0.0000 C   0  0
   16.5823    6.2455    0.0000 C   0  0
   15.8584    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4106    5.8304    0.0000 C   0  0
   13.6867    6.2455    0.0000 C   0  0
   12.9628    5.8304    0.0000 C   0  0
   12.2389    6.2455    0.0000 C   0  0
   11.5150    5.8304    0.0000 C   0  0
   10.7911    6.2455    0.0000 C   0  0
   10.0673    5.8304    0.0000 C   0  0
    9.3434    6.2455    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2847    7.3774    0.0000 C   0  0
   15.5608    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3891    7.3774    0.0000 C   0  0
   12.6652    6.9638    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    6.9638    0.0000 C   0  0
   10.4935    7.3774    0.0000 C   0  0
    9.7697    6.9638    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4632   10.0376    0.0000 C   0  0
   19.7393    9.6230    0.0000 C   0  0
   19.0154   10.0376    0.0000 C   0  0
   18.2915    9.6230    0.0000 C   0  0
   17.5676   10.0376    0.0000 C   0  0
   16.8437   10.0376    0.0000 C   0  0
   16.1198    9.6230    0.0000 C   0  0
   15.3959   10.0376    0.0000 C   0  0
   14.6720   10.0376    0.0000 C   0  0
   13.9481    9.6230    0.0000 C   0  0
   13.2242   10.0376    0.0000 C   0  0
   12.5003   10.0376    0.0000 C   0  0
   11.7764    9.6230    0.0000 C   0  0
   11.0525   10.0376    0.0000 C   0  0
   10.3287   10.0376    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0376    0.0000 C   0  0
    8.1570   10.0376    0.0000 C   0  0
    7.4331    9.6230    0.0000 C   0  0
    6.7092   10.0376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011301

> <Synonyms>
LMGL03011301

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011301

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23996

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.9083    7.3825    0.0000 C   0  0
   19.1883    6.9680    0.0000 C   0  0  1  0  0  0
   18.4685    7.3825    0.0000 C   0  0
   17.7485    6.9680    0.0000 O   0  0
   17.0288    7.3825    0.0000 C   0  0
   17.0288    8.2145    0.0000 O   0  0
   18.7722    6.2482    0.0000 O   0  0
   18.0524    5.8322    0.0000 C   0  0
   18.0524    5.0000    0.0000 O   0  0
   17.3327    6.2482    0.0000 C   0  0
   16.3090    6.9680    0.0000 C   0  0
   19.9083    8.2138    0.0000 O   0  0
   20.4960    8.8016    0.0000 C   0  0
   20.4960    9.6329    0.0000 C   0  0
   21.2159    8.3859    0.0000 O   0  0
   16.6073    5.8322    0.0000 C   0  0
   15.8819    6.2482    0.0000 C   0  0
   15.1564    5.8322    0.0000 C   0  0
   14.4310    6.2482    0.0000 C   0  0
   13.7055    5.8322    0.0000 C   0  0
   12.9800    6.2482    0.0000 C   0  0
   12.2546    5.8322    0.0000 C   0  0
   11.5291    6.2482    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0782    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9018    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   15.5836    7.3825    0.0000 C   0  0
   14.8582    6.9680    0.0000 C   0  0
   14.1327    7.3825    0.0000 C   0  0
   13.4073    6.9680    0.0000 C   0  0
   12.6818    7.3825    0.0000 C   0  0
   11.9563    6.9680    0.0000 C   0  0
   11.2309    7.3825    0.0000 C   0  0
   10.5054    7.3825    0.0000 C   0  0
    9.7800    6.9680    0.0000 C   0  0
    9.0545    7.3825    0.0000 C   0  0
    8.3291    6.9680    0.0000 C   0  0
    7.6036    7.3825    0.0000 C   0  0
    6.8781    6.9680    0.0000 C   0  0
    6.1527    7.3825    0.0000 C   0  0
    5.4272    6.9680    0.0000 C   0  0
   19.7712   10.0485    0.0000 C   0  0
   19.0457    9.6330    0.0000 C   0  0
   18.3202   10.0485    0.0000 C   0  0
   17.5948    9.6330    0.0000 C   0  0
   16.8693   10.0485    0.0000 C   0  0
   16.1439   10.0485    0.0000 C   0  0
   15.4184    9.6330    0.0000 C   0  0
   14.6929   10.0485    0.0000 C   0  0
   13.9675   10.0485    0.0000 C   0  0
   13.2420    9.6330    0.0000 C   0  0
   12.5166   10.0485    0.0000 C   0  0
   11.7911   10.0485    0.0000 C   0  0
   11.0656    9.6330    0.0000 C   0  0
   10.3402   10.0485    0.0000 C   0  0
    9.6147   10.0485    0.0000 C   0  0
    8.8893    9.6330    0.0000 C   0  0
    8.1638   10.0485    0.0000 C   0  0
    7.4383   10.0485    0.0000 C   0  0
    6.7129    9.6330    0.0000 C   0  0
    5.9874   10.0485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011302

> <Synonyms>
LMGL03011302

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011302

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
23997

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.6028    7.4026    0.0000 C   0  0
   18.8767    6.9845    0.0000 C   0  0  1  0  0  0
   18.1509    7.4026    0.0000 C   0  0
   17.4249    6.9845    0.0000 O   0  0
   16.6991    7.4026    0.0000 C   0  0
   16.6991    8.2415    0.0000 O   0  0
   18.4572    6.2587    0.0000 O   0  0
   17.7313    5.8392    0.0000 C   0  0
   17.7313    5.0000    0.0000 O   0  0
   17.0056    6.2587    0.0000 C   0  0
   15.9732    6.9845    0.0000 C   0  0
   19.6028    8.2408    0.0000 O   0  0
   20.1954    8.8336    0.0000 C   0  0
   20.1954    9.6718    0.0000 C   0  0
   20.9214    8.4143    0.0000 O   0  0
   16.2741    5.8392    0.0000 C   0  0
   15.5425    6.2587    0.0000 C   0  0
   14.8110    5.8392    0.0000 C   0  0
   14.0794    6.2587    0.0000 C   0  0
   13.3479    5.8392    0.0000 C   0  0
   12.6163    6.2587    0.0000 C   0  0
   11.8848    5.8392    0.0000 C   0  0
   11.1532    5.8392    0.0000 C   0  0
   10.4216    6.2587    0.0000 C   0  0
    9.6901    5.8392    0.0000 C   0  0
    8.9585    5.8392    0.0000 C   0  0
    8.2270    6.2587    0.0000 C   0  0
    7.4954    5.8392    0.0000 C   0  0
    6.7639    5.8392    0.0000 C   0  0
    6.0323    6.2587    0.0000 C   0  0
    5.3008    5.8392    0.0000 C   0  0
   15.2418    7.4026    0.0000 C   0  0
   14.5102    6.9845    0.0000 C   0  0
   13.7787    7.4026    0.0000 C   0  0
   13.0471    6.9845    0.0000 C   0  0
   12.3156    7.4026    0.0000 C   0  0
   11.5840    6.9845    0.0000 C   0  0
   10.8525    7.4026    0.0000 C   0  0
   10.1209    7.4026    0.0000 C   0  0
    9.3893    6.9845    0.0000 C   0  0
    8.6578    7.4026    0.0000 C   0  0
    7.9262    7.4026    0.0000 C   0  0
    7.1947    6.9845    0.0000 C   0  0
    6.4631    7.4026    0.0000 C   0  0
    5.7316    6.9845    0.0000 C   0  0
    5.0000    7.4026    0.0000 C   0  0
   19.4645   10.0909    0.0000 C   0  0
   18.7329    9.6719    0.0000 C   0  0
   18.0014   10.0909    0.0000 C   0  0
   17.2698    9.6719    0.0000 C   0  0
   16.5383   10.0909    0.0000 C   0  0
   15.8067   10.0909    0.0000 C   0  0
   15.0752    9.6719    0.0000 C   0  0
   14.3436   10.0909    0.0000 C   0  0
   13.6120   10.0909    0.0000 C   0  0
   12.8805    9.6719    0.0000 C   0  0
   12.1489   10.0909    0.0000 C   0  0
   11.4174   10.0909    0.0000 C   0  0
   10.6858    9.6719    0.0000 C   0  0
    9.9543   10.0909    0.0000 C   0  0
    9.2227   10.0909    0.0000 C   0  0
    8.4912    9.6719    0.0000 C   0  0
    7.7596   10.0909    0.0000 C   0  0
    7.0280   10.0909    0.0000 C   0  0
    6.2965    9.6719    0.0000 C   0  0
    5.5649   10.0909    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011303

> <Synonyms>
LMGL03011303

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011303

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
23998

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2375    7.3874    0.0000 C   0  0
   19.5160    6.9720    0.0000 C   0  0  1  0  0  0
   18.7948    7.3874    0.0000 C   0  0
   18.0733    6.9720    0.0000 O   0  0
   17.3522    7.3874    0.0000 C   0  0
   17.3522    8.2210    0.0000 O   0  0
   19.0991    6.2507    0.0000 O   0  0
   18.3778    5.8339    0.0000 C   0  0
   18.3778    5.0000    0.0000 O   0  0
   17.6567    6.2507    0.0000 C   0  0
   16.6309    6.9720    0.0000 C   0  0
   20.2375    8.2203    0.0000 O   0  0
   20.8264    8.8093    0.0000 C   0  0
   20.8264    9.6423    0.0000 C   0  0
   21.5478    8.3928    0.0000 O   0  0
   16.9298    5.8339    0.0000 C   0  0
   16.2029    6.2507    0.0000 C   0  0
   15.4760    5.8339    0.0000 C   0  0
   14.7490    6.2507    0.0000 C   0  0
   14.0221    5.8339    0.0000 C   0  0
   13.2951    6.2507    0.0000 C   0  0
   12.5682    5.8339    0.0000 C   0  0
   11.8413    5.8339    0.0000 C   0  0
   11.1143    6.2507    0.0000 C   0  0
   10.3874    5.8339    0.0000 C   0  0
    9.6605    5.8339    0.0000 C   0  0
    8.9335    6.2507    0.0000 C   0  0
    8.2066    5.8339    0.0000 C   0  0
    7.4797    6.2507    0.0000 C   0  0
    6.7527    5.8339    0.0000 C   0  0
    6.0258    6.2507    0.0000 C   0  0
   15.9040    7.3874    0.0000 C   0  0
   15.1771    6.9720    0.0000 C   0  0
   14.4502    7.3874    0.0000 C   0  0
   13.7232    6.9720    0.0000 C   0  0
   12.9963    7.3874    0.0000 C   0  0
   12.2694    6.9720    0.0000 C   0  0
   11.5424    7.3874    0.0000 C   0  0
   10.8155    6.9720    0.0000 C   0  0
   10.0886    7.3874    0.0000 C   0  0
    9.3616    6.9720    0.0000 C   0  0
    8.6347    7.3874    0.0000 C   0  0
    7.9077    6.9720    0.0000 C   0  0
    7.1808    7.3874    0.0000 C   0  0
    6.4539    6.9720    0.0000 C   0  0
    5.7269    7.3874    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
   20.1001   10.0588    0.0000 C   0  0
   19.3731    9.6424    0.0000 C   0  0
   18.6462   10.0588    0.0000 C   0  0
   17.9193    9.6424    0.0000 C   0  0
   17.1923   10.0588    0.0000 C   0  0
   16.4654   10.0588    0.0000 C   0  0
   15.7385    9.6424    0.0000 C   0  0
   15.0115   10.0588    0.0000 C   0  0
   14.2846   10.0588    0.0000 C   0  0
   13.5577    9.6424    0.0000 C   0  0
   12.8307   10.0588    0.0000 C   0  0
   12.1038   10.0588    0.0000 C   0  0
   11.3768    9.6424    0.0000 C   0  0
   10.6499   10.0588    0.0000 C   0  0
    9.9230   10.0588    0.0000 C   0  0
    9.1960    9.6424    0.0000 C   0  0
    8.4691   10.0588    0.0000 C   0  0
    7.7422   10.0588    0.0000 C   0  0
    7.0152    9.6424    0.0000 C   0  0
    6.2883   10.0588    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011304

> <Synonyms>
LMGL03011304

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011304

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
23999

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6651    7.3873    0.0000 C   0  0
   19.9436    6.9720    0.0000 C   0  0  1  0  0  0
   19.2225    7.3873    0.0000 C   0  0
   18.5010    6.9720    0.0000 O   0  0
   17.7798    7.3873    0.0000 C   0  0
   17.7798    8.2209    0.0000 O   0  0
   19.5268    6.2507    0.0000 O   0  0
   18.8055    5.8338    0.0000 C   0  0
   18.8055    5.0000    0.0000 O   0  0
   18.0843    6.2507    0.0000 C   0  0
   17.0586    6.9720    0.0000 C   0  0
   20.6651    8.2202    0.0000 O   0  0
   21.2540    8.8092    0.0000 C   0  0
   21.2540    9.6421    0.0000 C   0  0
   21.9753    8.3927    0.0000 O   0  0
   17.3575    5.8338    0.0000 C   0  0
   16.6306    6.2507    0.0000 C   0  0
   15.9037    5.8338    0.0000 C   0  0
   15.1768    6.2507    0.0000 C   0  0
   14.4499    5.8338    0.0000 C   0  0
   13.7230    6.2507    0.0000 C   0  0
   12.9960    5.8338    0.0000 C   0  0
   12.2691    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    6.2507    0.0000 C   0  0
    7.9077    5.8338    0.0000 C   0  0
    7.1807    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3318    7.3873    0.0000 C   0  0
   15.6049    6.9720    0.0000 C   0  0
   14.8779    7.3873    0.0000 C   0  0
   14.1510    6.9720    0.0000 C   0  0
   13.4241    7.3873    0.0000 C   0  0
   12.6972    6.9720    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2434    6.9720    0.0000 C   0  0
   10.5165    7.3873    0.0000 C   0  0
    9.7895    6.9720    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
   20.5277   10.0586    0.0000 C   0  0
   19.8008    9.6422    0.0000 C   0  0
   19.0738    9.6422    0.0000 C   0  0
   18.3469   10.0586    0.0000 C   0  0
   17.6200    9.6422    0.0000 C   0  0
   16.8931    9.6422    0.0000 C   0  0
   16.1662   10.0586    0.0000 C   0  0
   15.4393    9.6422    0.0000 C   0  0
   14.7124    9.6422    0.0000 C   0  0
   13.9855   10.0586    0.0000 C   0  0
   13.2585    9.6422    0.0000 C   0  0
   12.5316    9.6422    0.0000 C   0  0
   11.8047   10.0586    0.0000 C   0  0
   11.0778    9.6422    0.0000 C   0  0
   10.3509    9.6422    0.0000 C   0  0
    9.6240   10.0586    0.0000 C   0  0
    8.8971    9.6422    0.0000 C   0  0
    8.1701    9.6422    0.0000 C   0  0
    7.4432   10.0586    0.0000 C   0  0
    6.7163    9.6422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011306

> <Synonyms>
LMGL03011306

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011306

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24000

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6649    7.3873    0.0000 C   0  0
   19.9434    6.9719    0.0000 C   0  0  1  0  0  0
   19.2223    7.3873    0.0000 C   0  0
   18.5008    6.9719    0.0000 O   0  0
   17.7797    7.3873    0.0000 C   0  0
   17.7797    8.2209    0.0000 O   0  0
   19.5266    6.2507    0.0000 O   0  0
   18.8053    5.8338    0.0000 C   0  0
   18.8053    5.0000    0.0000 O   0  0
   18.0842    6.2507    0.0000 C   0  0
   17.0584    6.9719    0.0000 C   0  0
   20.6649    8.2202    0.0000 O   0  0
   21.2538    8.8092    0.0000 C   0  0
   21.2538    9.6421    0.0000 C   0  0
   21.9751    8.3926    0.0000 O   0  0
   17.3574    5.8338    0.0000 C   0  0
   16.6305    6.2507    0.0000 C   0  0
   15.9035    5.8338    0.0000 C   0  0
   15.1766    6.2507    0.0000 C   0  0
   14.4497    5.8338    0.0000 C   0  0
   13.7228    6.2507    0.0000 C   0  0
   12.9959    5.8338    0.0000 C   0  0
   12.2690    6.2507    0.0000 C   0  0
   11.5421    5.8338    0.0000 C   0  0
   10.8152    6.2507    0.0000 C   0  0
   10.0883    5.8338    0.0000 C   0  0
    9.3614    6.2507    0.0000 C   0  0
    8.6345    5.8338    0.0000 C   0  0
    7.9076    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3316    7.3873    0.0000 C   0  0
   15.6047    6.9719    0.0000 C   0  0
   14.8778    7.3873    0.0000 C   0  0
   14.1509    6.9719    0.0000 C   0  0
   13.4240    7.3873    0.0000 C   0  0
   12.6971    6.9719    0.0000 C   0  0
   11.9702    7.3873    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    6.9719    0.0000 C   0  0
    9.7895    7.3873    0.0000 C   0  0
    9.0626    6.9719    0.0000 C   0  0
    8.3357    7.3873    0.0000 C   0  0
    7.6088    6.9719    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
   20.5275   10.0585    0.0000 C   0  0
   19.8006    9.6422    0.0000 C   0  0
   19.0737    9.6422    0.0000 C   0  0
   18.3468   10.0585    0.0000 C   0  0
   17.6198    9.6422    0.0000 C   0  0
   16.8929    9.6422    0.0000 C   0  0
   16.1660   10.0585    0.0000 C   0  0
   15.4391    9.6422    0.0000 C   0  0
   14.7122    9.6422    0.0000 C   0  0
   13.9853   10.0585    0.0000 C   0  0
   13.2584    9.6422    0.0000 C   0  0
   12.5315    9.6422    0.0000 C   0  0
   11.8046   10.0585    0.0000 C   0  0
   11.0777    9.6422    0.0000 C   0  0
   10.3508    9.6422    0.0000 C   0  0
    9.6239   10.0585    0.0000 C   0  0
    8.8970    9.6422    0.0000 C   0  0
    8.1701    9.6422    0.0000 C   0  0
    7.4432   10.0585    0.0000 C   0  0
    6.7163    9.6422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011307

> <Synonyms>
LMGL03011307

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011307

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24001

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.9084    7.3826    0.0000 C   0  0
   19.1884    6.9680    0.0000 C   0  0  1  0  0  0
   18.4687    7.3826    0.0000 C   0  0
   17.7486    6.9680    0.0000 O   0  0
   17.0289    7.3826    0.0000 C   0  0
   17.0289    8.2145    0.0000 O   0  0
   18.7724    6.2482    0.0000 O   0  0
   18.0525    5.8322    0.0000 C   0  0
   18.0525    5.0000    0.0000 O   0  0
   17.3328    6.2482    0.0000 C   0  0
   16.3091    6.9680    0.0000 C   0  0
   19.9084    8.2138    0.0000 O   0  0
   20.4961    8.8016    0.0000 C   0  0
   20.4961    9.6329    0.0000 C   0  0
   21.2161    8.3859    0.0000 O   0  0
   16.6074    5.8322    0.0000 C   0  0
   15.8820    6.2482    0.0000 C   0  0
   15.1565    5.8322    0.0000 C   0  0
   14.4311    6.2482    0.0000 C   0  0
   13.7056    5.8322    0.0000 C   0  0
   12.9801    6.2482    0.0000 C   0  0
   12.2547    5.8322    0.0000 C   0  0
   11.5292    6.2482    0.0000 C   0  0
   10.8037    5.8322    0.0000 C   0  0
   10.0783    6.2482    0.0000 C   0  0
    9.3528    5.8322    0.0000 C   0  0
    8.6273    6.2482    0.0000 C   0  0
    7.9019    5.8322    0.0000 C   0  0
    7.1764    6.2482    0.0000 C   0  0
    6.4509    5.8322    0.0000 C   0  0
    5.7255    6.2482    0.0000 C   0  0
    5.0000    5.8322    0.0000 C   0  0
   15.5837    7.3826    0.0000 C   0  0
   14.8583    6.9680    0.0000 C   0  0
   14.1328    7.3826    0.0000 C   0  0
   13.4073    6.9680    0.0000 C   0  0
   12.6819    7.3826    0.0000 C   0  0
   11.9564    6.9680    0.0000 C   0  0
   11.2309    7.3826    0.0000 C   0  0
   10.5055    6.9680    0.0000 C   0  0
    9.7800    7.3826    0.0000 C   0  0
    9.0545    6.9680    0.0000 C   0  0
    8.3291    7.3826    0.0000 C   0  0
    7.6036    6.9680    0.0000 C   0  0
    6.8781    7.3826    0.0000 C   0  0
    6.1527    6.9680    0.0000 C   0  0
    5.4272    7.3826    0.0000 C   0  0
   19.7713   10.0485    0.0000 C   0  0
   19.0458    9.6330    0.0000 C   0  0
   18.3204    9.6330    0.0000 C   0  0
   17.5949   10.0485    0.0000 C   0  0
   16.8694    9.6330    0.0000 C   0  0
   16.1440    9.6330    0.0000 C   0  0
   15.4185   10.0485    0.0000 C   0  0
   14.6930    9.6330    0.0000 C   0  0
   13.9676    9.6330    0.0000 C   0  0
   13.2421   10.0485    0.0000 C   0  0
   12.5166    9.6330    0.0000 C   0  0
   11.7912    9.6330    0.0000 C   0  0
   11.0657   10.0485    0.0000 C   0  0
   10.3402    9.6330    0.0000 C   0  0
    9.6148    9.6330    0.0000 C   0  0
    8.8893   10.0485    0.0000 C   0  0
    8.1638    9.6330    0.0000 C   0  0
    7.4384    9.6330    0.0000 C   0  0
    6.7129   10.0485    0.0000 C   0  0
    5.9874    9.6330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011308

> <Synonyms>
LMGL03011308

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011308

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24002

> <Molecular_Formula>
C61H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.79894

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.6029    7.4026    0.0000 C   0  0
   18.8768    6.9846    0.0000 C   0  0  1  0  0  0
   18.1511    7.4026    0.0000 C   0  0
   17.4250    6.9846    0.0000 O   0  0
   16.6992    7.4026    0.0000 C   0  0
   16.6992    8.2415    0.0000 O   0  0
   18.4573    6.2587    0.0000 O   0  0
   17.7314    5.8392    0.0000 C   0  0
   17.7314    5.0000    0.0000 O   0  0
   17.0057    6.2587    0.0000 C   0  0
   15.9733    6.9846    0.0000 C   0  0
   19.6029    8.2408    0.0000 O   0  0
   20.1956    8.8336    0.0000 C   0  0
   20.1956    9.6718    0.0000 C   0  0
   20.9216    8.4144    0.0000 O   0  0
   16.2742    5.8392    0.0000 C   0  0
   15.5426    6.2587    0.0000 C   0  0
   14.8111    5.8392    0.0000 C   0  0
   14.0795    6.2587    0.0000 C   0  0
   13.3479    5.8392    0.0000 C   0  0
   12.6164    6.2587    0.0000 C   0  0
   11.8848    5.8392    0.0000 C   0  0
   11.1533    5.8392    0.0000 C   0  0
   10.4217    6.2587    0.0000 C   0  0
    9.6901    5.8392    0.0000 C   0  0
    8.9586    5.8392    0.0000 C   0  0
    8.2270    6.2587    0.0000 C   0  0
    7.4954    5.8392    0.0000 C   0  0
    6.7639    5.8392    0.0000 C   0  0
    6.0323    6.2587    0.0000 C   0  0
    5.3008    5.8392    0.0000 C   0  0
   15.2419    7.4026    0.0000 C   0  0
   14.5103    6.9846    0.0000 C   0  0
   13.7788    7.4026    0.0000 C   0  0
   13.0472    6.9846    0.0000 C   0  0
   12.3156    7.4026    0.0000 C   0  0
   11.5841    6.9846    0.0000 C   0  0
   10.8525    7.4026    0.0000 C   0  0
   10.1209    7.4026    0.0000 C   0  0
    9.3894    6.9846    0.0000 C   0  0
    8.6578    7.4026    0.0000 C   0  0
    7.9263    6.9846    0.0000 C   0  0
    7.1947    7.4026    0.0000 C   0  0
    6.4631    6.9846    0.0000 C   0  0
    5.7316    7.4026    0.0000 C   0  0
    5.0000    6.9846    0.0000 C   0  0
   19.4646   10.0910    0.0000 C   0  0
   18.7331    9.6719    0.0000 C   0  0
   18.0015    9.6719    0.0000 C   0  0
   17.2699   10.0910    0.0000 C   0  0
   16.5384    9.6719    0.0000 C   0  0
   15.8068    9.6719    0.0000 C   0  0
   15.0753   10.0910    0.0000 C   0  0
   14.3437    9.6719    0.0000 C   0  0
   13.6121    9.6719    0.0000 C   0  0
   12.8806   10.0910    0.0000 C   0  0
   12.1490    9.6719    0.0000 C   0  0
   11.4174    9.6719    0.0000 C   0  0
   10.6859   10.0910    0.0000 C   0  0
    9.9543    9.6719    0.0000 C   0  0
    9.2227    9.6719    0.0000 C   0  0
    8.4912   10.0910    0.0000 C   0  0
    7.7596    9.6719    0.0000 C   0  0
    7.0281    9.6719    0.0000 C   0  0
    6.2965   10.0910    0.0000 C   0  0
    5.5649    9.6719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011309

> <Synonyms>
LMGL03011309

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011309

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24003

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.6027    7.4025    0.0000 C   0  0
   18.8766    6.9845    0.0000 C   0  0  1  0  0  0
   18.1509    7.4025    0.0000 C   0  0
   17.4248    6.9845    0.0000 O   0  0
   16.6991    7.4025    0.0000 C   0  0
   16.6991    8.2415    0.0000 O   0  0
   18.4571    6.2587    0.0000 O   0  0
   17.7313    5.8392    0.0000 C   0  0
   17.7313    5.0000    0.0000 O   0  0
   17.0055    6.2587    0.0000 C   0  0
   15.9732    6.9845    0.0000 C   0  0
   19.6027    8.2408    0.0000 O   0  0
   20.1954    8.8335    0.0000 C   0  0
   20.1954    9.6718    0.0000 C   0  0
   20.9213    8.4143    0.0000 O   0  0
   16.2740    5.8392    0.0000 C   0  0
   15.5425    6.2587    0.0000 C   0  0
   14.8109    5.8392    0.0000 C   0  0
   14.0794    6.2587    0.0000 C   0  0
   13.3478    5.8392    0.0000 C   0  0
   12.6163    6.2587    0.0000 C   0  0
   11.8847    5.8392    0.0000 C   0  0
   11.1532    5.8392    0.0000 C   0  0
   10.4216    6.2587    0.0000 C   0  0
    9.6901    5.8392    0.0000 C   0  0
    8.9585    5.8392    0.0000 C   0  0
    8.2270    6.2587    0.0000 C   0  0
    7.4954    5.8392    0.0000 C   0  0
    6.7639    6.2587    0.0000 C   0  0
    6.0323    5.8392    0.0000 C   0  0
    5.3008    6.2587    0.0000 C   0  0
   15.2417    7.4025    0.0000 C   0  0
   14.5102    6.9845    0.0000 C   0  0
   13.7786    7.4025    0.0000 C   0  0
   13.0471    6.9845    0.0000 C   0  0
   12.3155    7.4025    0.0000 C   0  0
   11.5840    6.9845    0.0000 C   0  0
   10.8524    7.4025    0.0000 C   0  0
   10.1209    7.4025    0.0000 C   0  0
    9.3893    6.9845    0.0000 C   0  0
    8.6578    7.4025    0.0000 C   0  0
    7.9262    7.4025    0.0000 C   0  0
    7.1947    6.9845    0.0000 C   0  0
    6.4631    7.4025    0.0000 C   0  0
    5.7316    6.9845    0.0000 C   0  0
    5.0000    7.4025    0.0000 C   0  0
   19.4644   10.0909    0.0000 C   0  0
   18.7329    9.6719    0.0000 C   0  0
   18.0013    9.6719    0.0000 C   0  0
   17.2698   10.0909    0.0000 C   0  0
   16.5382    9.6719    0.0000 C   0  0
   15.8067    9.6719    0.0000 C   0  0
   15.0751   10.0909    0.0000 C   0  0
   14.3436    9.6719    0.0000 C   0  0
   13.6120    9.6719    0.0000 C   0  0
   12.8805   10.0909    0.0000 C   0  0
   12.1489    9.6719    0.0000 C   0  0
   11.4173    9.6719    0.0000 C   0  0
   10.6858   10.0909    0.0000 C   0  0
    9.9542    9.6719    0.0000 C   0  0
    9.2227    9.6719    0.0000 C   0  0
    8.4911   10.0909    0.0000 C   0  0
    7.7596    9.6719    0.0000 C   0  0
    7.0280    9.6719    0.0000 C   0  0
    6.2965   10.0909    0.0000 C   0  0
    5.5649    9.6719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011310

> <Synonyms>
LMGL03011310

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011310

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24004

> <Molecular_Formula>
C60H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2374    7.3874    0.0000 C   0  0
   19.5159    6.9720    0.0000 C   0  0  1  0  0  0
   18.7948    7.3874    0.0000 C   0  0
   18.0733    6.9720    0.0000 O   0  0
   17.3521    7.3874    0.0000 C   0  0
   17.3521    8.2210    0.0000 O   0  0
   19.0991    6.2507    0.0000 O   0  0
   18.3778    5.8339    0.0000 C   0  0
   18.3778    5.0000    0.0000 O   0  0
   17.6566    6.2507    0.0000 C   0  0
   16.6308    6.9720    0.0000 C   0  0
   20.2374    8.2203    0.0000 O   0  0
   20.8263    8.8093    0.0000 C   0  0
   20.8263    9.6423    0.0000 C   0  0
   21.5477    8.3928    0.0000 O   0  0
   16.9298    5.8339    0.0000 C   0  0
   16.2028    6.2507    0.0000 C   0  0
   15.4759    5.8339    0.0000 C   0  0
   14.7490    6.2507    0.0000 C   0  0
   14.0220    5.8339    0.0000 C   0  0
   13.2951    6.2507    0.0000 C   0  0
   12.5682    5.8339    0.0000 C   0  0
   11.8412    5.8339    0.0000 C   0  0
   11.1143    6.2507    0.0000 C   0  0
   10.3874    5.8339    0.0000 C   0  0
    9.6604    6.2507    0.0000 C   0  0
    8.9335    5.8339    0.0000 C   0  0
    8.2066    6.2507    0.0000 C   0  0
    7.4796    5.8339    0.0000 C   0  0
    6.7527    6.2507    0.0000 C   0  0
    6.0258    5.8339    0.0000 C   0  0
   15.9040    7.3874    0.0000 C   0  0
   15.1771    6.9720    0.0000 C   0  0
   14.4501    7.3874    0.0000 C   0  0
   13.7232    6.9720    0.0000 C   0  0
   12.9963    7.3874    0.0000 C   0  0
   12.2693    6.9720    0.0000 C   0  0
   11.5424    7.3874    0.0000 C   0  0
   10.8155    6.9720    0.0000 C   0  0
   10.0885    7.3874    0.0000 C   0  0
    9.3616    6.9720    0.0000 C   0  0
    8.6347    7.3874    0.0000 C   0  0
    7.9077    6.9720    0.0000 C   0  0
    7.1808    7.3874    0.0000 C   0  0
    6.4539    6.9720    0.0000 C   0  0
    5.7269    7.3874    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
   20.1000   10.0587    0.0000 C   0  0
   19.3731    9.6424    0.0000 C   0  0
   18.6461    9.6424    0.0000 C   0  0
   17.9192   10.0587    0.0000 C   0  0
   17.1923    9.6424    0.0000 C   0  0
   16.4653    9.6424    0.0000 C   0  0
   15.7384   10.0587    0.0000 C   0  0
   15.0115    9.6424    0.0000 C   0  0
   14.2845    9.6424    0.0000 C   0  0
   13.5576   10.0587    0.0000 C   0  0
   12.8307    9.6424    0.0000 C   0  0
   12.1038    9.6424    0.0000 C   0  0
   11.3768   10.0587    0.0000 C   0  0
   10.6499    9.6424    0.0000 C   0  0
    9.9230    9.6424    0.0000 C   0  0
    9.1960   10.0587    0.0000 C   0  0
    8.4691    9.6424    0.0000 C   0  0
    7.7422    9.6424    0.0000 C   0  0
    7.0152   10.0587    0.0000 C   0  0
    6.2883    9.6424    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011311

> <Synonyms>
LMGL03011311

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011311

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24005

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6192    7.3771    0.0000 C   0  0
   20.9009    6.9635    0.0000 C   0  0  1  0  0  0
   20.1828    7.3771    0.0000 C   0  0
   19.4644    6.9635    0.0000 O   0  0
   18.7464    7.3771    0.0000 C   0  0
   18.7464    8.2071    0.0000 O   0  0
   20.4858    6.2453    0.0000 O   0  0
   19.7676    5.8303    0.0000 C   0  0
   19.7676    5.0000    0.0000 O   0  0
   19.0496    6.2453    0.0000 C   0  0
   18.0282    6.9635    0.0000 C   0  0
   21.6192    8.2064    0.0000 O   0  0
   22.2056    8.7929    0.0000 C   0  0
   22.2056    9.6222    0.0000 C   0  0
   22.9239    8.3781    0.0000 O   0  0
   18.3259    5.8303    0.0000 C   0  0
   17.6021    6.2453    0.0000 C   0  0
   16.8783    5.8303    0.0000 C   0  0
   16.1545    6.2453    0.0000 C   0  0
   15.4307    5.8303    0.0000 C   0  0
   14.7069    6.2453    0.0000 C   0  0
   13.9831    5.8303    0.0000 C   0  0
   13.2593    6.2453    0.0000 C   0  0
   12.5355    5.8303    0.0000 C   0  0
   11.8117    5.8303    0.0000 C   0  0
   11.0879    6.2453    0.0000 C   0  0
   10.3641    5.8303    0.0000 C   0  0
    9.6403    5.8303    0.0000 C   0  0
    8.9165    6.2453    0.0000 C   0  0
    8.1927    5.8303    0.0000 C   0  0
    7.4689    6.2453    0.0000 C   0  0
    6.7451    5.8303    0.0000 C   0  0
    6.0214    6.2453    0.0000 C   0  0
   17.3045    7.3771    0.0000 C   0  0
   16.5807    6.9635    0.0000 C   0  0
   15.8569    7.3771    0.0000 C   0  0
   15.1331    6.9635    0.0000 C   0  0
   14.4093    7.3771    0.0000 C   0  0
   13.6855    6.9635    0.0000 C   0  0
   12.9617    7.3771    0.0000 C   0  0
   12.2379    6.9635    0.0000 C   0  0
   11.5142    7.3771    0.0000 C   0  0
   10.7904    7.3771    0.0000 C   0  0
   10.0666    6.9635    0.0000 C   0  0
    9.3428    7.3771    0.0000 C   0  0
    8.6190    6.9635    0.0000 C   0  0
    7.8952    7.3771    0.0000 C   0  0
    7.1714    6.9635    0.0000 C   0  0
    6.4476    7.3771    0.0000 C   0  0
    5.7238    6.9635    0.0000 C   0  0
    5.0000    7.3771    0.0000 C   0  0
   21.4824   10.0369    0.0000 C   0  0
   20.7586    9.6223    0.0000 C   0  0
   20.0348   10.0369    0.0000 C   0  0
   19.3110    9.6223    0.0000 C   0  0
   18.5872   10.0369    0.0000 C   0  0
   17.8634    9.6223    0.0000 C   0  0
   17.1396   10.0369    0.0000 C   0  0
   16.4159    9.6223    0.0000 C   0  0
   15.6921   10.0369    0.0000 C   0  0
   14.9683   10.0369    0.0000 C   0  0
   14.2445    9.6223    0.0000 C   0  0
   13.5207   10.0369    0.0000 C   0  0
   12.7969   10.0369    0.0000 C   0  0
   12.0731    9.6223    0.0000 C   0  0
   11.3493   10.0369    0.0000 C   0  0
   10.6255    9.6223    0.0000 C   0  0
    9.9017   10.0369    0.0000 C   0  0
    9.1779    9.6223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011312

> <Synonyms>
LMGL03011312

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011312

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24006

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9294    7.3821    0.0000 C   0  0
   20.2095    6.9677    0.0000 C   0  0  1  0  0  0
   19.4899    7.3821    0.0000 C   0  0
   18.7700    6.9677    0.0000 O   0  0
   18.0504    7.3821    0.0000 C   0  0
   18.0504    8.2140    0.0000 O   0  0
   19.7936    6.2480    0.0000 O   0  0
   19.0739    5.8320    0.0000 C   0  0
   19.0739    5.0000    0.0000 O   0  0
   18.3543    6.2480    0.0000 C   0  0
   17.3307    6.9677    0.0000 C   0  0
   20.9294    8.2133    0.0000 O   0  0
   21.5170    8.8010    0.0000 C   0  0
   21.5170    9.6321    0.0000 C   0  0
   22.2369    8.3853    0.0000 O   0  0
   17.6290    5.8320    0.0000 C   0  0
   16.9037    6.2480    0.0000 C   0  0
   16.1783    5.8320    0.0000 C   0  0
   15.4530    6.2480    0.0000 C   0  0
   14.7276    5.8320    0.0000 C   0  0
   14.0023    6.2480    0.0000 C   0  0
   13.2770    6.2480    0.0000 C   0  0
   12.5516    5.8320    0.0000 C   0  0
   11.8263    6.2480    0.0000 C   0  0
   11.1009    6.2480    0.0000 C   0  0
   10.3756    5.8320    0.0000 C   0  0
    9.6502    6.2480    0.0000 C   0  0
    8.9249    6.2480    0.0000 C   0  0
    8.1996    5.8320    0.0000 C   0  0
    7.4742    6.2480    0.0000 C   0  0
    6.7489    5.8320    0.0000 C   0  0
    6.0235    6.2480    0.0000 C   0  0
    5.2982    5.8320    0.0000 C   0  0
   16.6055    7.3821    0.0000 C   0  0
   15.8801    6.9677    0.0000 C   0  0
   15.1548    7.3821    0.0000 C   0  0
   14.4294    6.9677    0.0000 C   0  0
   13.7041    7.3821    0.0000 C   0  0
   12.9788    6.9677    0.0000 C   0  0
   12.2534    7.3821    0.0000 C   0  0
   11.5281    6.9677    0.0000 C   0  0
   10.8027    7.3821    0.0000 C   0  0
   10.0774    6.9677    0.0000 C   0  0
    9.3521    7.3821    0.0000 C   0  0
    8.6267    6.9677    0.0000 C   0  0
    7.9014    7.3821    0.0000 C   0  0
    7.1760    6.9677    0.0000 C   0  0
    6.4507    7.3821    0.0000 C   0  0
    5.7253    6.9677    0.0000 C   0  0
    5.0000    7.3821    0.0000 C   0  0
   20.7923   10.0477    0.0000 C   0  0
   20.0670    9.6322    0.0000 C   0  0
   19.3416   10.0477    0.0000 C   0  0
   18.6163    9.6322    0.0000 C   0  0
   17.8909   10.0477    0.0000 C   0  0
   17.1656    9.6322    0.0000 C   0  0
   16.4403    9.6322    0.0000 C   0  0
   15.7149   10.0477    0.0000 C   0  0
   14.9896    9.6322    0.0000 C   0  0
   14.2642    9.6322    0.0000 C   0  0
   13.5389   10.0477    0.0000 C   0  0
   12.8135    9.6322    0.0000 C   0  0
   12.0882    9.6322    0.0000 C   0  0
   11.3629   10.0477    0.0000 C   0  0
   10.6375    9.6322    0.0000 C   0  0
    9.9122   10.0477    0.0000 C   0  0
    9.1868    9.6322    0.0000 C   0  0
    8.4615   10.0477    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011313

> <Synonyms>
LMGL03011313

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011313

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24007

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6194    7.3771    0.0000 C   0  0
   20.9010    6.9635    0.0000 C   0  0  1  0  0  0
   20.1829    7.3771    0.0000 C   0  0
   19.4646    6.9635    0.0000 O   0  0
   18.7465    7.3771    0.0000 C   0  0
   18.7465    8.2071    0.0000 O   0  0
   20.4859    6.2453    0.0000 O   0  0
   19.7678    5.8303    0.0000 C   0  0
   19.7678    5.0000    0.0000 O   0  0
   19.0497    6.2453    0.0000 C   0  0
   18.0283    6.9635    0.0000 C   0  0
   21.6194    8.2064    0.0000 O   0  0
   22.2058    8.7929    0.0000 C   0  0
   22.2058    9.6223    0.0000 C   0  0
   22.9240    8.3781    0.0000 O   0  0
   18.3260    5.8303    0.0000 C   0  0
   17.6022    6.2453    0.0000 C   0  0
   16.8784    5.8303    0.0000 C   0  0
   16.1546    6.2453    0.0000 C   0  0
   15.4308    5.8303    0.0000 C   0  0
   14.7070    6.2453    0.0000 C   0  0
   13.9832    5.8303    0.0000 C   0  0
   13.2594    6.2453    0.0000 C   0  0
   12.5356    5.8303    0.0000 C   0  0
   11.8118    5.8303    0.0000 C   0  0
   11.0880    6.2453    0.0000 C   0  0
   10.3642    5.8303    0.0000 C   0  0
    9.6404    5.8303    0.0000 C   0  0
    8.9166    6.2453    0.0000 C   0  0
    8.1928    5.8303    0.0000 C   0  0
    7.4690    6.2453    0.0000 C   0  0
    6.7452    5.8303    0.0000 C   0  0
    6.0214    6.2453    0.0000 C   0  0
   17.3046    7.3771    0.0000 C   0  0
   16.5808    6.9635    0.0000 C   0  0
   15.8570    7.3771    0.0000 C   0  0
   15.1332    6.9635    0.0000 C   0  0
   14.4094    7.3771    0.0000 C   0  0
   13.6856    6.9635    0.0000 C   0  0
   12.9618    7.3771    0.0000 C   0  0
   12.2380    6.9635    0.0000 C   0  0
   11.5142    7.3771    0.0000 C   0  0
   10.7904    6.9635    0.0000 C   0  0
   10.0666    7.3771    0.0000 C   0  0
    9.3428    6.9635    0.0000 C   0  0
    8.6190    7.3771    0.0000 C   0  0
    7.8952    6.9635    0.0000 C   0  0
    7.1714    7.3771    0.0000 C   0  0
    6.4476    6.9635    0.0000 C   0  0
    5.7238    7.3771    0.0000 C   0  0
    5.0000    6.9635    0.0000 C   0  0
   21.4826   10.0370    0.0000 C   0  0
   20.7588    9.6224    0.0000 C   0  0
   20.0350   10.0370    0.0000 C   0  0
   19.3112    9.6224    0.0000 C   0  0
   18.5874   10.0370    0.0000 C   0  0
   17.8636    9.6224    0.0000 C   0  0
   17.1398    9.6224    0.0000 C   0  0
   16.4160   10.0370    0.0000 C   0  0
   15.6922    9.6224    0.0000 C   0  0
   14.9683    9.6224    0.0000 C   0  0
   14.2445   10.0370    0.0000 C   0  0
   13.5207    9.6224    0.0000 C   0  0
   12.7969    9.6224    0.0000 C   0  0
   12.0731   10.0370    0.0000 C   0  0
   11.3493    9.6224    0.0000 C   0  0
   10.6255   10.0370    0.0000 C   0  0
    9.9017    9.6224    0.0000 C   0  0
    9.1779   10.0370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011314

> <Synonyms>
LMGL03011314

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011314

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24008

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6192    7.3771    0.0000 C   0  0
   20.9008    6.9635    0.0000 C   0  0  1  0  0  0
   20.1827    7.3771    0.0000 C   0  0
   19.4644    6.9635    0.0000 O   0  0
   18.7463    7.3771    0.0000 C   0  0
   18.7463    8.2071    0.0000 O   0  0
   20.4857    6.2453    0.0000 O   0  0
   19.7676    5.8302    0.0000 C   0  0
   19.7676    5.0000    0.0000 O   0  0
   19.0495    6.2453    0.0000 C   0  0
   18.0281    6.9635    0.0000 C   0  0
   21.6192    8.2064    0.0000 O   0  0
   22.2055    8.7929    0.0000 C   0  0
   22.2055    9.6222    0.0000 C   0  0
   22.9238    8.3781    0.0000 O   0  0
   18.3258    5.8302    0.0000 C   0  0
   17.6020    6.2453    0.0000 C   0  0
   16.8782    5.8302    0.0000 C   0  0
   16.1544    6.2453    0.0000 C   0  0
   15.4306    5.8302    0.0000 C   0  0
   14.7068    6.2453    0.0000 C   0  0
   13.9831    5.8302    0.0000 C   0  0
   13.2593    6.2453    0.0000 C   0  0
   12.5355    5.8302    0.0000 C   0  0
   11.8117    5.8302    0.0000 C   0  0
   11.0879    6.2453    0.0000 C   0  0
   10.3641    5.8302    0.0000 C   0  0
    9.6403    6.2453    0.0000 C   0  0
    8.9165    5.8302    0.0000 C   0  0
    8.1927    6.2453    0.0000 C   0  0
    7.4689    5.8302    0.0000 C   0  0
    6.7451    6.2453    0.0000 C   0  0
    6.0214    5.8302    0.0000 C   0  0
   17.3045    7.3771    0.0000 C   0  0
   16.5807    6.9635    0.0000 C   0  0
   15.8569    7.3771    0.0000 C   0  0
   15.1331    6.9635    0.0000 C   0  0
   14.4093    7.3771    0.0000 C   0  0
   13.6855    6.9635    0.0000 C   0  0
   12.9617    7.3771    0.0000 C   0  0
   12.2379    6.9635    0.0000 C   0  0
   11.5141    7.3771    0.0000 C   0  0
   10.7903    7.3771    0.0000 C   0  0
   10.0665    6.9635    0.0000 C   0  0
    9.3427    7.3771    0.0000 C   0  0
    8.6190    6.9635    0.0000 C   0  0
    7.8952    7.3771    0.0000 C   0  0
    7.1714    6.9635    0.0000 C   0  0
    6.4476    7.3771    0.0000 C   0  0
    5.7238    6.9635    0.0000 C   0  0
    5.0000    7.3771    0.0000 C   0  0
   21.4823   10.0369    0.0000 C   0  0
   20.7586    9.6223    0.0000 C   0  0
   20.0348   10.0369    0.0000 C   0  0
   19.3110    9.6223    0.0000 C   0  0
   18.5872   10.0369    0.0000 C   0  0
   17.8634    9.6223    0.0000 C   0  0
   17.1396    9.6223    0.0000 C   0  0
   16.4158   10.0369    0.0000 C   0  0
   15.6920    9.6223    0.0000 C   0  0
   14.9682    9.6223    0.0000 C   0  0
   14.2444   10.0369    0.0000 C   0  0
   13.5206    9.6223    0.0000 C   0  0
   12.7968    9.6223    0.0000 C   0  0
   12.0731   10.0369    0.0000 C   0  0
   11.3493    9.6223    0.0000 C   0  0
   10.6255   10.0369    0.0000 C   0  0
    9.9017    9.6223    0.0000 C   0  0
    9.1779   10.0369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011315

> <Synonyms>
LMGL03011315

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011315

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24009

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7598    7.4017    0.0000 C   0  0
   20.0340    6.9839    0.0000 C   0  0  1  0  0  0
   19.3085    7.4017    0.0000 C   0  0
   18.5827    6.9839    0.0000 O   0  0
   17.8572    7.4017    0.0000 C   0  0
   17.8572    8.2404    0.0000 O   0  0
   19.6146    6.2583    0.0000 O   0  0
   18.8890    5.8389    0.0000 C   0  0
   18.8890    5.0000    0.0000 O   0  0
   18.1635    6.2583    0.0000 C   0  0
   17.1315    6.9839    0.0000 C   0  0
   20.7598    8.2397    0.0000 O   0  0
   21.3523    8.8323    0.0000 C   0  0
   21.3523    9.6702    0.0000 C   0  0
   22.0780    8.4132    0.0000 O   0  0
   17.4323    5.8389    0.0000 C   0  0
   16.7010    6.2583    0.0000 C   0  0
   15.9697    5.8389    0.0000 C   0  0
   15.2384    6.2583    0.0000 C   0  0
   14.5070    5.8389    0.0000 C   0  0
   13.7757    6.2583    0.0000 C   0  0
   13.0444    6.2583    0.0000 C   0  0
   12.3131    5.8389    0.0000 C   0  0
   11.5818    6.2583    0.0000 C   0  0
   10.8505    6.2583    0.0000 C   0  0
   10.1192    5.8389    0.0000 C   0  0
    9.3879    6.2583    0.0000 C   0  0
    8.6566    6.2583    0.0000 C   0  0
    7.9252    5.8389    0.0000 C   0  0
    7.1939    6.2583    0.0000 C   0  0
    6.4626    5.8389    0.0000 C   0  0
    5.7313    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   16.4003    7.4017    0.0000 C   0  0
   15.6690    6.9839    0.0000 C   0  0
   14.9377    7.4017    0.0000 C   0  0
   14.2064    6.9839    0.0000 C   0  0
   13.4751    7.4017    0.0000 C   0  0
   12.7438    6.9839    0.0000 C   0  0
   12.0125    7.4017    0.0000 C   0  0
   11.2811    7.4017    0.0000 C   0  0
   10.5498    6.9839    0.0000 C   0  0
    9.8185    7.4017    0.0000 C   0  0
    9.0872    7.4017    0.0000 C   0  0
    8.3559    6.9839    0.0000 C   0  0
    7.6246    7.4017    0.0000 C   0  0
    6.8933    7.4017    0.0000 C   0  0
    6.1620    6.9839    0.0000 C   0  0
    5.4307    7.4017    0.0000 C   0  0
   20.6216   10.0892    0.0000 C   0  0
   19.8903    9.6703    0.0000 C   0  0
   19.1590   10.0892    0.0000 C   0  0
   18.4277   10.0892    0.0000 C   0  0
   17.6964    9.6703    0.0000 C   0  0
   16.9651   10.0892    0.0000 C   0  0
   16.2337   10.0892    0.0000 C   0  0
   15.5024    9.6703    0.0000 C   0  0
   14.7711   10.0892    0.0000 C   0  0
   14.0398   10.0892    0.0000 C   0  0
   13.3085    9.6703    0.0000 C   0  0
   12.5772   10.0892    0.0000 C   0  0
   11.8459   10.0892    0.0000 C   0  0
   11.1146    9.6703    0.0000 C   0  0
   10.3833   10.0892    0.0000 C   0  0
    9.6519    9.6703    0.0000 C   0  0
    8.9206   10.0892    0.0000 C   0  0
    8.1893    9.6703    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011317

> <Synonyms>
LMGL03011317

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011317

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24010

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9294    7.3821    0.0000 C   0  0
   20.2095    6.9677    0.0000 C   0  0  1  0  0  0
   19.4899    7.3821    0.0000 C   0  0
   18.7700    6.9677    0.0000 O   0  0
   18.0504    7.3821    0.0000 C   0  0
   18.0504    8.2140    0.0000 O   0  0
   19.7935    6.2480    0.0000 O   0  0
   19.0738    5.8320    0.0000 C   0  0
   19.0738    5.0000    0.0000 O   0  0
   18.3542    6.2480    0.0000 C   0  0
   17.3307    6.9677    0.0000 C   0  0
   20.9294    8.2133    0.0000 O   0  0
   21.5170    8.8010    0.0000 C   0  0
   21.5170    9.6321    0.0000 C   0  0
   22.2368    8.3853    0.0000 O   0  0
   17.6290    5.8320    0.0000 C   0  0
   16.9036    6.2480    0.0000 C   0  0
   16.1783    5.8320    0.0000 C   0  0
   15.4529    6.2480    0.0000 C   0  0
   14.7276    5.8320    0.0000 C   0  0
   14.0023    6.2480    0.0000 C   0  0
   13.2769    5.8320    0.0000 C   0  0
   12.5516    6.2480    0.0000 C   0  0
   11.8262    5.8320    0.0000 C   0  0
   11.1009    5.8320    0.0000 C   0  0
   10.3756    6.2480    0.0000 C   0  0
    9.6502    5.8320    0.0000 C   0  0
    8.9249    5.8320    0.0000 C   0  0
    8.1996    6.2480    0.0000 C   0  0
    7.4742    5.8320    0.0000 C   0  0
    6.7489    6.2480    0.0000 C   0  0
    6.0235    5.8320    0.0000 C   0  0
    5.2982    6.2480    0.0000 C   0  0
   16.6054    7.3821    0.0000 C   0  0
   15.8801    6.9677    0.0000 C   0  0
   15.1547    7.3821    0.0000 C   0  0
   14.4294    6.9677    0.0000 C   0  0
   13.7041    7.3821    0.0000 C   0  0
   12.9787    6.9677    0.0000 C   0  0
   12.2534    7.3821    0.0000 C   0  0
   11.5281    6.9677    0.0000 C   0  0
   10.8027    7.3821    0.0000 C   0  0
   10.0774    6.9677    0.0000 C   0  0
    9.3520    7.3821    0.0000 C   0  0
    8.6267    6.9677    0.0000 C   0  0
    7.9014    7.3821    0.0000 C   0  0
    7.1760    6.9677    0.0000 C   0  0
    6.4507    7.3821    0.0000 C   0  0
    5.7253    6.9677    0.0000 C   0  0
    5.0000    7.3821    0.0000 C   0  0
   20.7922   10.0477    0.0000 C   0  0
   20.0669    9.6322    0.0000 C   0  0
   19.3416   10.0477    0.0000 C   0  0
   18.6162   10.0477    0.0000 C   0  0
   17.8909    9.6322    0.0000 C   0  0
   17.1655   10.0477    0.0000 C   0  0
   16.4402   10.0477    0.0000 C   0  0
   15.7149    9.6322    0.0000 C   0  0
   14.9895   10.0477    0.0000 C   0  0
   14.2642   10.0477    0.0000 C   0  0
   13.5389    9.6322    0.0000 C   0  0
   12.8135   10.0477    0.0000 C   0  0
   12.0882   10.0477    0.0000 C   0  0
   11.3628    9.6322    0.0000 C   0  0
   10.6375   10.0477    0.0000 C   0  0
    9.9122    9.6322    0.0000 C   0  0
    9.1868   10.0477    0.0000 C   0  0
    8.4615    9.6322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011318

> <Synonyms>
LMGL03011318

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011318

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24011

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7604    7.4018    0.0000 C   0  0
   20.0346    6.9840    0.0000 C   0  0  1  0  0  0
   19.3090    7.4018    0.0000 C   0  0
   18.5832    6.9840    0.0000 O   0  0
   17.8576    7.4018    0.0000 C   0  0
   17.8576    8.2405    0.0000 O   0  0
   19.6152    6.2583    0.0000 O   0  0
   18.8895    5.8389    0.0000 C   0  0
   18.8895    5.0000    0.0000 O   0  0
   18.1640    6.2583    0.0000 C   0  0
   17.1320    6.9840    0.0000 C   0  0
   20.7604    8.2398    0.0000 O   0  0
   21.3529    8.8324    0.0000 C   0  0
   21.3529    9.6704    0.0000 C   0  0
   22.0787    8.4133    0.0000 O   0  0
   17.4327    5.8389    0.0000 C   0  0
   16.7014    6.2583    0.0000 C   0  0
   15.9701    5.8389    0.0000 C   0  0
   15.2387    5.8389    0.0000 C   0  0
   14.5074    6.2583    0.0000 C   0  0
   13.7760    5.8389    0.0000 C   0  0
   13.0447    5.8389    0.0000 C   0  0
   12.3134    6.2583    0.0000 C   0  0
   11.5820    5.8389    0.0000 C   0  0
   10.8507    5.8389    0.0000 C   0  0
   10.1194    6.2583    0.0000 C   0  0
    9.3880    5.8389    0.0000 C   0  0
    8.6567    5.8389    0.0000 C   0  0
    7.9253    6.2583    0.0000 C   0  0
    7.1940    5.8389    0.0000 C   0  0
    6.4627    5.8389    0.0000 C   0  0
    5.7313    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   16.4007    7.4018    0.0000 C   0  0
   15.6694    6.9840    0.0000 C   0  0
   14.9381    7.4018    0.0000 C   0  0
   14.2067    6.9840    0.0000 C   0  0
   13.4754    7.4018    0.0000 C   0  0
   12.7441    6.9840    0.0000 C   0  0
   12.0127    7.4018    0.0000 C   0  0
   11.2814    6.9840    0.0000 C   0  0
   10.5500    7.4018    0.0000 C   0  0
    9.8187    6.9840    0.0000 C   0  0
    9.0874    7.4018    0.0000 C   0  0
    8.3560    6.9840    0.0000 C   0  0
    7.6247    7.4018    0.0000 C   0  0
    6.8934    6.9840    0.0000 C   0  0
    6.1620    7.4018    0.0000 C   0  0
    5.4307    6.9840    0.0000 C   0  0
   20.6222   10.0894    0.0000 C   0  0
   19.8908    9.6705    0.0000 C   0  0
   19.1595   10.0894    0.0000 C   0  0
   18.4282   10.0894    0.0000 C   0  0
   17.6968    9.6705    0.0000 C   0  0
   16.9655   10.0894    0.0000 C   0  0
   16.2342   10.0894    0.0000 C   0  0
   15.5028    9.6705    0.0000 C   0  0
   14.7715   10.0894    0.0000 C   0  0
   14.0401   10.0894    0.0000 C   0  0
   13.3088    9.6705    0.0000 C   0  0
   12.5775   10.0894    0.0000 C   0  0
   11.8461   10.0894    0.0000 C   0  0
   11.1148    9.6705    0.0000 C   0  0
   10.3835   10.0894    0.0000 C   0  0
    9.6521   10.0894    0.0000 C   0  0
    8.9208    9.6705    0.0000 C   0  0
    8.1894   10.0894    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011320

> <Synonyms>
LMGL03011320

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011320

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24012

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7602    7.4018    0.0000 C   0  0
   20.0344    6.9839    0.0000 C   0  0  1  0  0  0
   19.3088    7.4018    0.0000 C   0  0
   18.5830    6.9839    0.0000 O   0  0
   17.8574    7.4018    0.0000 C   0  0
   17.8574    8.2405    0.0000 O   0  0
   19.6150    6.2583    0.0000 O   0  0
   18.8893    5.8389    0.0000 C   0  0
   18.8893    5.0000    0.0000 O   0  0
   18.1638    6.2583    0.0000 C   0  0
   17.1318    6.9839    0.0000 C   0  0
   20.7602    8.2398    0.0000 O   0  0
   21.3527    8.8324    0.0000 C   0  0
   21.3527    9.6703    0.0000 C   0  0
   22.0784    8.4133    0.0000 O   0  0
   17.4326    5.8389    0.0000 C   0  0
   16.7012    6.2583    0.0000 C   0  0
   15.9699    5.8389    0.0000 C   0  0
   15.2386    5.8389    0.0000 C   0  0
   14.5073    6.2583    0.0000 C   0  0
   13.7759    5.8389    0.0000 C   0  0
   13.0446    5.8389    0.0000 C   0  0
   12.3133    6.2583    0.0000 C   0  0
   11.5819    5.8389    0.0000 C   0  0
   10.8506    5.8389    0.0000 C   0  0
   10.1193    6.2583    0.0000 C   0  0
    9.3880    5.8389    0.0000 C   0  0
    8.6566    5.8389    0.0000 C   0  0
    7.9253    6.2583    0.0000 C   0  0
    7.1940    5.8389    0.0000 C   0  0
    6.4627    6.2583    0.0000 C   0  0
    5.7313    5.8389    0.0000 C   0  0
    5.0000    6.2583    0.0000 C   0  0
   16.4006    7.4018    0.0000 C   0  0
   15.6693    6.9839    0.0000 C   0  0
   14.9379    7.4018    0.0000 C   0  0
   14.2066    6.9839    0.0000 C   0  0
   13.4753    7.4018    0.0000 C   0  0
   12.7439    6.9839    0.0000 C   0  0
   12.0126    7.4018    0.0000 C   0  0
   11.2813    7.4018    0.0000 C   0  0
   10.5500    6.9839    0.0000 C   0  0
    9.8186    7.4018    0.0000 C   0  0
    9.0873    6.9839    0.0000 C   0  0
    8.3560    7.4018    0.0000 C   0  0
    7.6247    6.9839    0.0000 C   0  0
    6.8933    7.4018    0.0000 C   0  0
    6.1620    6.9839    0.0000 C   0  0
    5.4307    7.4018    0.0000 C   0  0
   20.6220   10.0893    0.0000 C   0  0
   19.8906    9.6704    0.0000 C   0  0
   19.1593   10.0893    0.0000 C   0  0
   18.4280   10.0893    0.0000 C   0  0
   17.6967    9.6704    0.0000 C   0  0
   16.9653   10.0893    0.0000 C   0  0
   16.2340   10.0893    0.0000 C   0  0
   15.5027    9.6704    0.0000 C   0  0
   14.7713   10.0893    0.0000 C   0  0
   14.0400   10.0893    0.0000 C   0  0
   13.3087    9.6704    0.0000 C   0  0
   12.5774   10.0893    0.0000 C   0  0
   11.8460   10.0893    0.0000 C   0  0
   11.1147    9.6704    0.0000 C   0  0
   10.3834   10.0893    0.0000 C   0  0
    9.6521   10.0893    0.0000 C   0  0
    8.9207    9.6704    0.0000 C   0  0
    8.1894   10.0893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011321

> <Synonyms>
LMGL03011321

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011321

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24013

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7600    7.4018    0.0000 C   0  0
   20.0342    6.9839    0.0000 C   0  0  1  0  0  0
   19.3086    7.4018    0.0000 C   0  0
   18.5828    6.9839    0.0000 O   0  0
   17.8573    7.4018    0.0000 C   0  0
   17.8573    8.2404    0.0000 O   0  0
   19.6148    6.2583    0.0000 O   0  0
   18.8891    5.8389    0.0000 C   0  0
   18.8891    5.0000    0.0000 O   0  0
   18.1636    6.2583    0.0000 C   0  0
   17.1316    6.9839    0.0000 C   0  0
   20.7600    8.2397    0.0000 O   0  0
   21.3525    8.8323    0.0000 C   0  0
   21.3525    9.6703    0.0000 C   0  0
   22.0782    8.4132    0.0000 O   0  0
   17.4324    5.8389    0.0000 C   0  0
   16.7011    6.2583    0.0000 C   0  0
   15.9698    5.8389    0.0000 C   0  0
   15.2384    6.2583    0.0000 C   0  0
   14.5071    5.8389    0.0000 C   0  0
   13.7758    6.2583    0.0000 C   0  0
   13.0445    6.2583    0.0000 C   0  0
   12.3132    5.8389    0.0000 C   0  0
   11.5819    6.2583    0.0000 C   0  0
   10.8505    6.2583    0.0000 C   0  0
   10.1192    5.8389    0.0000 C   0  0
    9.3879    6.2583    0.0000 C   0  0
    8.6566    6.2583    0.0000 C   0  0
    7.9253    5.8389    0.0000 C   0  0
    7.1940    6.2583    0.0000 C   0  0
    6.4626    5.8389    0.0000 C   0  0
    5.7313    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   16.4004    7.4018    0.0000 C   0  0
   15.6691    6.9839    0.0000 C   0  0
   14.9378    7.4018    0.0000 C   0  0
   14.2065    6.9839    0.0000 C   0  0
   13.4752    7.4018    0.0000 C   0  0
   12.7438    6.9839    0.0000 C   0  0
   12.0125    7.4018    0.0000 C   0  0
   11.2812    7.4018    0.0000 C   0  0
   10.5499    6.9839    0.0000 C   0  0
    9.8186    7.4018    0.0000 C   0  0
    9.0873    7.4018    0.0000 C   0  0
    8.3559    6.9839    0.0000 C   0  0
    7.6246    7.4018    0.0000 C   0  0
    6.8933    6.9839    0.0000 C   0  0
    6.1620    7.4018    0.0000 C   0  0
    5.4307    6.9839    0.0000 C   0  0
   20.6218   10.0893    0.0000 C   0  0
   19.8904    9.6704    0.0000 C   0  0
   19.1591   10.0893    0.0000 C   0  0
   18.4278   10.0893    0.0000 C   0  0
   17.6965    9.6704    0.0000 C   0  0
   16.9652   10.0893    0.0000 C   0  0
   16.2338   10.0893    0.0000 C   0  0
   15.5025    9.6704    0.0000 C   0  0
   14.7712   10.0893    0.0000 C   0  0
   14.0399   10.0893    0.0000 C   0  0
   13.3086    9.6704    0.0000 C   0  0
   12.5773   10.0893    0.0000 C   0  0
   11.8459   10.0893    0.0000 C   0  0
   11.1146    9.6704    0.0000 C   0  0
   10.3833   10.0893    0.0000 C   0  0
    9.6520   10.0893    0.0000 C   0  0
    8.9207    9.6704    0.0000 C   0  0
    8.1894   10.0893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011322

> <Synonyms>
LMGL03011322

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011322

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24014

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7598    7.4017    0.0000 C   0  0
   20.0340    6.9839    0.0000 C   0  0  1  0  0  0
   19.3084    7.4017    0.0000 C   0  0
   18.5826    6.9839    0.0000 O   0  0
   17.8571    7.4017    0.0000 C   0  0
   17.8571    8.2404    0.0000 O   0  0
   19.6146    6.2583    0.0000 O   0  0
   18.8890    5.8389    0.0000 C   0  0
   18.8890    5.0000    0.0000 O   0  0
   18.1634    6.2583    0.0000 C   0  0
   17.1315    6.9839    0.0000 C   0  0
   20.7598    8.2397    0.0000 O   0  0
   21.3522    8.8323    0.0000 C   0  0
   21.3522    9.6702    0.0000 C   0  0
   22.0780    8.4132    0.0000 O   0  0
   17.4322    5.8389    0.0000 C   0  0
   16.7009    6.2583    0.0000 C   0  0
   15.9696    5.8389    0.0000 C   0  0
   15.2383    6.2583    0.0000 C   0  0
   14.5070    5.8389    0.0000 C   0  0
   13.7757    6.2583    0.0000 C   0  0
   13.0444    5.8389    0.0000 C   0  0
   12.3131    6.2583    0.0000 C   0  0
   11.5818    5.8389    0.0000 C   0  0
   10.8505    5.8389    0.0000 C   0  0
   10.1192    6.2583    0.0000 C   0  0
    9.3878    5.8389    0.0000 C   0  0
    8.6565    5.8389    0.0000 C   0  0
    7.9252    6.2583    0.0000 C   0  0
    7.1939    5.8389    0.0000 C   0  0
    6.4626    6.2583    0.0000 C   0  0
    5.7313    5.8389    0.0000 C   0  0
    5.0000    6.2583    0.0000 C   0  0
   16.4003    7.4017    0.0000 C   0  0
   15.6690    6.9839    0.0000 C   0  0
   14.9377    7.4017    0.0000 C   0  0
   14.2063    6.9839    0.0000 C   0  0
   13.4750    7.4017    0.0000 C   0  0
   12.7437    6.9839    0.0000 C   0  0
   12.0124    7.4017    0.0000 C   0  0
   11.2811    7.4017    0.0000 C   0  0
   10.5498    6.9839    0.0000 C   0  0
    9.8185    7.4017    0.0000 C   0  0
    9.0872    7.4017    0.0000 C   0  0
    8.3559    6.9839    0.0000 C   0  0
    7.6246    7.4017    0.0000 C   0  0
    6.8933    7.4017    0.0000 C   0  0
    6.1620    6.9839    0.0000 C   0  0
    5.4307    7.4017    0.0000 C   0  0
   20.6215   10.0892    0.0000 C   0  0
   19.8902    9.6703    0.0000 C   0  0
   19.1589   10.0892    0.0000 C   0  0
   18.4276   10.0892    0.0000 C   0  0
   17.6963    9.6703    0.0000 C   0  0
   16.9650   10.0892    0.0000 C   0  0
   16.2337   10.0892    0.0000 C   0  0
   15.5024    9.6703    0.0000 C   0  0
   14.7711   10.0892    0.0000 C   0  0
   14.0398   10.0892    0.0000 C   0  0
   13.3085    9.6703    0.0000 C   0  0
   12.5772   10.0892    0.0000 C   0  0
   11.8459   10.0892    0.0000 C   0  0
   11.1145    9.6703    0.0000 C   0  0
   10.3832   10.0892    0.0000 C   0  0
    9.6519   10.0892    0.0000 C   0  0
    8.9206    9.6703    0.0000 C   0  0
    8.1893   10.0892    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011323

> <Synonyms>
LMGL03011323

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011323

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24015

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9293    7.3821    0.0000 C   0  0
   20.2094    6.9677    0.0000 C   0  0  1  0  0  0
   19.4898    7.3821    0.0000 C   0  0
   18.7699    6.9677    0.0000 O   0  0
   18.0503    7.3821    0.0000 C   0  0
   18.0503    8.2139    0.0000 O   0  0
   19.7934    6.2480    0.0000 O   0  0
   19.0737    5.8320    0.0000 C   0  0
   19.0737    5.0000    0.0000 O   0  0
   18.3541    6.2480    0.0000 C   0  0
   17.3306    6.9677    0.0000 C   0  0
   20.9293    8.2132    0.0000 O   0  0
   21.5169    8.8010    0.0000 C   0  0
   21.5169    9.6321    0.0000 C   0  0
   22.2367    8.3853    0.0000 O   0  0
   17.6289    5.8320    0.0000 C   0  0
   16.9036    6.2480    0.0000 C   0  0
   16.1782    5.8320    0.0000 C   0  0
   15.4529    6.2480    0.0000 C   0  0
   14.7276    5.8320    0.0000 C   0  0
   14.0022    6.2480    0.0000 C   0  0
   13.2769    5.8320    0.0000 C   0  0
   12.5516    6.2480    0.0000 C   0  0
   11.8262    5.8320    0.0000 C   0  0
   11.1009    5.8320    0.0000 C   0  0
   10.3755    6.2480    0.0000 C   0  0
    9.6502    5.8320    0.0000 C   0  0
    8.9249    6.2480    0.0000 C   0  0
    8.1995    5.8320    0.0000 C   0  0
    7.4742    6.2480    0.0000 C   0  0
    6.7489    5.8320    0.0000 C   0  0
    6.0235    6.2480    0.0000 C   0  0
    5.2982    5.8320    0.0000 C   0  0
   16.6054    7.3821    0.0000 C   0  0
   15.8800    6.9677    0.0000 C   0  0
   15.1547    7.3821    0.0000 C   0  0
   14.4294    6.9677    0.0000 C   0  0
   13.7040    7.3821    0.0000 C   0  0
   12.9787    6.9677    0.0000 C   0  0
   12.2534    7.3821    0.0000 C   0  0
   11.5280    6.9677    0.0000 C   0  0
   10.8027    7.3821    0.0000 C   0  0
   10.0774    6.9677    0.0000 C   0  0
    9.3520    7.3821    0.0000 C   0  0
    8.6267    6.9677    0.0000 C   0  0
    7.9013    7.3821    0.0000 C   0  0
    7.1760    6.9677    0.0000 C   0  0
    6.4507    7.3821    0.0000 C   0  0
    5.7253    6.9677    0.0000 C   0  0
    5.0000    7.3821    0.0000 C   0  0
   20.7922   10.0476    0.0000 C   0  0
   20.0668    9.6322    0.0000 C   0  0
   19.3415   10.0476    0.0000 C   0  0
   18.6162   10.0476    0.0000 C   0  0
   17.8908    9.6322    0.0000 C   0  0
   17.1655   10.0476    0.0000 C   0  0
   16.4402   10.0476    0.0000 C   0  0
   15.7148    9.6322    0.0000 C   0  0
   14.9895   10.0476    0.0000 C   0  0
   14.2641   10.0476    0.0000 C   0  0
   13.5388    9.6322    0.0000 C   0  0
   12.8135   10.0476    0.0000 C   0  0
   12.0881   10.0476    0.0000 C   0  0
   11.3628    9.6322    0.0000 C   0  0
   10.6375   10.0476    0.0000 C   0  0
    9.9121   10.0476    0.0000 C   0  0
    9.1868    9.6322    0.0000 C   0  0
    8.4615   10.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011324

> <Synonyms>
LMGL03011324

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011324

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24016

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6192    7.3771    0.0000 C   0  0
   20.9009    6.9635    0.0000 C   0  0  1  0  0  0
   20.1828    7.3771    0.0000 C   0  0
   19.4644    6.9635    0.0000 O   0  0
   18.7464    7.3771    0.0000 C   0  0
   18.7464    8.2071    0.0000 O   0  0
   20.4858    6.2453    0.0000 O   0  0
   19.7676    5.8303    0.0000 C   0  0
   19.7676    5.0000    0.0000 O   0  0
   19.0496    6.2453    0.0000 C   0  0
   18.0282    6.9635    0.0000 C   0  0
   21.6192    8.2064    0.0000 O   0  0
   22.2056    8.7929    0.0000 C   0  0
   22.2056    9.6222    0.0000 C   0  0
   22.9239    8.3781    0.0000 O   0  0
   18.3259    5.8303    0.0000 C   0  0
   17.6021    6.2453    0.0000 C   0  0
   16.8783    5.8303    0.0000 C   0  0
   16.1545    6.2453    0.0000 C   0  0
   15.4307    5.8303    0.0000 C   0  0
   14.7069    6.2453    0.0000 C   0  0
   13.9831    5.8303    0.0000 C   0  0
   13.2593    6.2453    0.0000 C   0  0
   12.5355    5.8303    0.0000 C   0  0
   11.8117    6.2453    0.0000 C   0  0
   11.0879    5.8303    0.0000 C   0  0
   10.3641    6.2453    0.0000 C   0  0
    9.6403    5.8303    0.0000 C   0  0
    8.9165    6.2453    0.0000 C   0  0
    8.1927    5.8303    0.0000 C   0  0
    7.4689    6.2453    0.0000 C   0  0
    6.7451    5.8303    0.0000 C   0  0
    6.0214    6.2453    0.0000 C   0  0
   17.3045    7.3771    0.0000 C   0  0
   16.5807    6.9635    0.0000 C   0  0
   15.8569    7.3771    0.0000 C   0  0
   15.1331    6.9635    0.0000 C   0  0
   14.4093    7.3771    0.0000 C   0  0
   13.6855    6.9635    0.0000 C   0  0
   12.9617    7.3771    0.0000 C   0  0
   12.2379    6.9635    0.0000 C   0  0
   11.5142    7.3771    0.0000 C   0  0
   10.7904    6.9635    0.0000 C   0  0
   10.0666    7.3771    0.0000 C   0  0
    9.3428    6.9635    0.0000 C   0  0
    8.6190    7.3771    0.0000 C   0  0
    7.8952    6.9635    0.0000 C   0  0
    7.1714    7.3771    0.0000 C   0  0
    6.4476    6.9635    0.0000 C   0  0
    5.7238    7.3771    0.0000 C   0  0
    5.0000    6.9635    0.0000 C   0  0
   21.4824   10.0369    0.0000 C   0  0
   20.7586    9.6223    0.0000 C   0  0
   20.0348   10.0369    0.0000 C   0  0
   19.3110   10.0369    0.0000 C   0  0
   18.5872    9.6223    0.0000 C   0  0
   17.8634   10.0369    0.0000 C   0  0
   17.1396   10.0369    0.0000 C   0  0
   16.4159    9.6223    0.0000 C   0  0
   15.6921   10.0369    0.0000 C   0  0
   14.9683   10.0369    0.0000 C   0  0
   14.2445    9.6223    0.0000 C   0  0
   13.5207   10.0369    0.0000 C   0  0
   12.7969   10.0369    0.0000 C   0  0
   12.0731    9.6223    0.0000 C   0  0
   11.3493   10.0369    0.0000 C   0  0
   10.6255   10.0369    0.0000 C   0  0
    9.9017    9.6223    0.0000 C   0  0
    9.1779   10.0369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011325

> <Synonyms>
LMGL03011325

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011325

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24017

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.1963    7.3588    0.0000 C   0  0
   20.4834    6.9484    0.0000 C   0  0  1  0  0  0
   19.7709    7.3588    0.0000 C   0  0
   19.0580    6.9484    0.0000 O   0  0
   18.3455    7.3588    0.0000 C   0  0
   18.3455    8.1825    0.0000 O   0  0
   20.0715    6.2358    0.0000 O   0  0
   19.3589    5.8239    0.0000 C   0  0
   19.3589    5.0000    0.0000 O   0  0
   18.6463    6.2358    0.0000 C   0  0
   17.6328    6.9484    0.0000 C   0  0
   21.1963    8.1818    0.0000 O   0  0
   21.7781    8.7637    0.0000 C   0  0
   21.7781    9.5867    0.0000 C   0  0
   22.4909    8.3522    0.0000 O   0  0
   17.9282    5.8239    0.0000 C   0  0
   17.2100    6.2358    0.0000 C   0  0
   16.4917    5.8239    0.0000 C   0  0
   15.7735    6.2358    0.0000 C   0  0
   15.0553    5.8239    0.0000 C   0  0
   14.3370    6.2358    0.0000 C   0  0
   13.6188    5.8239    0.0000 C   0  0
   12.9006    6.2358    0.0000 C   0  0
   12.1823    5.8239    0.0000 C   0  0
   11.4641    6.2358    0.0000 C   0  0
   10.7459    5.8239    0.0000 C   0  0
   10.0276    6.2358    0.0000 C   0  0
    9.3094    5.8239    0.0000 C   0  0
    8.5912    6.2358    0.0000 C   0  0
    7.8729    5.8239    0.0000 C   0  0
    7.1547    6.2358    0.0000 C   0  0
    6.4365    5.8239    0.0000 C   0  0
    5.7182    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   16.9147    7.3588    0.0000 C   0  0
   16.1965    6.9484    0.0000 C   0  0
   15.4782    7.3588    0.0000 C   0  0
   14.7600    6.9484    0.0000 C   0  0
   14.0418    7.3588    0.0000 C   0  0
   13.3235    6.9484    0.0000 C   0  0
   12.6053    7.3588    0.0000 C   0  0
   11.8871    7.3588    0.0000 C   0  0
   11.1688    6.9484    0.0000 C   0  0
   10.4506    7.3588    0.0000 C   0  0
    9.7324    6.9484    0.0000 C   0  0
    9.0141    7.3588    0.0000 C   0  0
    8.2959    6.9484    0.0000 C   0  0
    7.5777    7.3588    0.0000 C   0  0
    6.8594    6.9484    0.0000 C   0  0
   21.0605    9.9982    0.0000 C   0  0
   20.3423    9.5868    0.0000 C   0  0
   19.6240    9.9982    0.0000 C   0  0
   18.9058    9.5868    0.0000 C   0  0
   18.1876    9.9982    0.0000 C   0  0
   17.4693    9.5868    0.0000 C   0  0
   16.7511    9.9982    0.0000 C   0  0
   16.0329    9.5868    0.0000 C   0  0
   15.3146    9.9982    0.0000 C   0  0
   14.5964    9.5868    0.0000 C   0  0
   13.8782    9.9982    0.0000 C   0  0
   13.1599    9.5868    0.0000 C   0  0
   12.4417    9.9982    0.0000 C   0  0
   11.7235    9.5868    0.0000 C   0  0
   11.0052    9.9982    0.0000 C   0  0
   10.2870    9.5868    0.0000 C   0  0
    9.5688    9.9982    0.0000 C   0  0
    8.8505    9.5868    0.0000 C   0  0
    8.1323    9.9982    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011326

> <Synonyms>
LMGL03011326

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011326

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24018

> <Molecular_Formula>
C62H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.89284

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9438    6.9720    0.0000 C   0  0  1  0  0  0
   19.2226    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7800    7.3873    0.0000 C   0  0
   17.7800    8.2210    0.0000 O   0  0
   19.5269    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0845    6.2507    0.0000 C   0  0
   17.0587    6.9720    0.0000 C   0  0
   20.6652    8.2203    0.0000 O   0  0
   21.2541    8.8093    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9755    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9038    5.8338    0.0000 C   0  0
   15.1769    5.8338    0.0000 C   0  0
   14.4500    6.2507    0.0000 C   0  0
   13.7230    5.8338    0.0000 C   0  0
   12.9961    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5423    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1808    5.8338    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3319    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    7.3873    0.0000 C   0  0
    8.3358    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
    6.1550    7.3873    0.0000 C   0  0
   20.5278   10.0587    0.0000 C   0  0
   19.8009    9.6423    0.0000 C   0  0
   19.0740   10.0587    0.0000 C   0  0
   18.3471    9.6423    0.0000 C   0  0
   17.6201   10.0587    0.0000 C   0  0
   16.8932    9.6423    0.0000 C   0  0
   16.1663   10.0587    0.0000 C   0  0
   15.4394    9.6423    0.0000 C   0  0
   14.7125   10.0587    0.0000 C   0  0
   13.9855    9.6423    0.0000 C   0  0
   13.2586   10.0587    0.0000 C   0  0
   12.5317    9.6423    0.0000 C   0  0
   11.8048   10.0587    0.0000 C   0  0
   11.0779    9.6423    0.0000 C   0  0
   10.3509   10.0587    0.0000 C   0  0
    9.6240    9.6423    0.0000 C   0  0
    8.8971   10.0587    0.0000 C   0  0
    8.1702    9.6423    0.0000 C   0  0
    7.4433   10.0587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011327

> <Synonyms>
LMGL03011327

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011327

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24019

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5698    7.3728    0.0000 C   0  0
   19.8527    6.9600    0.0000 C   0  0  1  0  0  0
   19.1359    7.3728    0.0000 C   0  0
   18.4189    6.9600    0.0000 O   0  0
   17.7021    7.3728    0.0000 C   0  0
   17.7021    8.2013    0.0000 O   0  0
   19.4384    6.2431    0.0000 O   0  0
   18.7215    5.8288    0.0000 C   0  0
   18.7215    5.0000    0.0000 O   0  0
   18.0047    6.2431    0.0000 C   0  0
   16.9852    6.9600    0.0000 C   0  0
   20.5698    8.2006    0.0000 O   0  0
   21.1551    8.7861    0.0000 C   0  0
   21.1551    9.6139    0.0000 C   0  0
   21.8721    8.3720    0.0000 O   0  0
   17.2824    5.8288    0.0000 C   0  0
   16.5599    6.2431    0.0000 C   0  0
   15.8374    5.8288    0.0000 C   0  0
   15.1149    5.8288    0.0000 C   0  0
   14.3924    6.2431    0.0000 C   0  0
   13.6699    5.8288    0.0000 C   0  0
   12.9474    5.8288    0.0000 C   0  0
   12.2249    6.2431    0.0000 C   0  0
   11.5024    5.8288    0.0000 C   0  0
   10.7799    5.8288    0.0000 C   0  0
   10.0574    6.2431    0.0000 C   0  0
    9.3349    5.8288    0.0000 C   0  0
    8.6125    5.8288    0.0000 C   0  0
    7.8900    6.2431    0.0000 C   0  0
    7.1675    5.8288    0.0000 C   0  0
    6.4450    6.2431    0.0000 C   0  0
    5.7225    5.8288    0.0000 C   0  0
    5.0000    6.2431    0.0000 C   0  0
   16.2628    7.3728    0.0000 C   0  0
   15.5403    6.9600    0.0000 C   0  0
   14.8179    7.3728    0.0000 C   0  0
   14.0954    6.9600    0.0000 C   0  0
   13.3729    7.3728    0.0000 C   0  0
   12.6504    6.9600    0.0000 C   0  0
   11.9279    7.3728    0.0000 C   0  0
   11.2054    6.9600    0.0000 C   0  0
   10.4829    7.3728    0.0000 C   0  0
    9.7604    6.9600    0.0000 C   0  0
    9.0379    7.3728    0.0000 C   0  0
    8.3154    6.9600    0.0000 C   0  0
    7.5929    7.3728    0.0000 C   0  0
    6.8704    6.9600    0.0000 C   0  0
    6.1480    7.3728    0.0000 C   0  0
    5.4255    6.9600    0.0000 C   0  0
   20.4332   10.0278    0.0000 C   0  0
   19.7107    9.6140    0.0000 C   0  0
   18.9882   10.0278    0.0000 C   0  0
   18.2657    9.6140    0.0000 C   0  0
   17.5433   10.0278    0.0000 C   0  0
   16.8208    9.6140    0.0000 C   0  0
   16.0983   10.0278    0.0000 C   0  0
   15.3758    9.6140    0.0000 C   0  0
   14.6533   10.0278    0.0000 C   0  0
   13.9308    9.6140    0.0000 C   0  0
   13.2083   10.0278    0.0000 C   0  0
   12.4858    9.6140    0.0000 C   0  0
   11.7633   10.0278    0.0000 C   0  0
   11.0408    9.6140    0.0000 C   0  0
   10.3183   10.0278    0.0000 C   0  0
    9.5958    9.6140    0.0000 C   0  0
    8.8734   10.0278    0.0000 C   0  0
    8.1509    9.6140    0.0000 C   0  0
    7.4284   10.0278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011328

> <Synonyms>
LMGL03011328

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011328

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24020

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5696    7.3728    0.0000 C   0  0
   19.8525    6.9599    0.0000 C   0  0  1  0  0  0
   19.1358    7.3728    0.0000 C   0  0
   18.4187    6.9599    0.0000 O   0  0
   17.7019    7.3728    0.0000 C   0  0
   17.7019    8.2013    0.0000 O   0  0
   19.4382    6.2431    0.0000 O   0  0
   18.7213    5.8287    0.0000 C   0  0
   18.7213    5.0000    0.0000 O   0  0
   18.0046    6.2431    0.0000 C   0  0
   16.9851    6.9599    0.0000 C   0  0
   20.5696    8.2006    0.0000 O   0  0
   21.1549    8.7860    0.0000 C   0  0
   21.1549    9.6138    0.0000 C   0  0
   21.8719    8.3720    0.0000 O   0  0
   17.2822    5.8287    0.0000 C   0  0
   16.5597    6.2431    0.0000 C   0  0
   15.8372    5.8287    0.0000 C   0  0
   15.1147    6.2431    0.0000 C   0  0
   14.3923    5.8287    0.0000 C   0  0
   13.6698    6.2431    0.0000 C   0  0
   12.9473    6.2431    0.0000 C   0  0
   12.2248    5.8287    0.0000 C   0  0
   11.5023    6.2431    0.0000 C   0  0
   10.7799    6.2431    0.0000 C   0  0
   10.0574    5.8287    0.0000 C   0  0
    9.3349    6.2431    0.0000 C   0  0
    8.6124    6.2431    0.0000 C   0  0
    7.8899    5.8287    0.0000 C   0  0
    7.1674    6.2431    0.0000 C   0  0
    6.4450    5.8287    0.0000 C   0  0
    5.7225    6.2431    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2627    7.3728    0.0000 C   0  0
   15.5402    6.9599    0.0000 C   0  0
   14.8177    7.3728    0.0000 C   0  0
   14.0952    6.9599    0.0000 C   0  0
   13.3728    7.3728    0.0000 C   0  0
   12.6503    6.9599    0.0000 C   0  0
   11.9278    7.3728    0.0000 C   0  0
   11.2053    7.3728    0.0000 C   0  0
   10.4828    6.9599    0.0000 C   0  0
    9.7604    7.3728    0.0000 C   0  0
    9.0379    6.9599    0.0000 C   0  0
    8.3154    7.3728    0.0000 C   0  0
    7.5929    6.9599    0.0000 C   0  0
    6.8704    7.3728    0.0000 C   0  0
    6.1479    6.9599    0.0000 C   0  0
    5.4255    7.3728    0.0000 C   0  0
   20.4330   10.0278    0.0000 C   0  0
   19.7105    9.6139    0.0000 C   0  0
   18.9880   10.0278    0.0000 C   0  0
   18.2656    9.6139    0.0000 C   0  0
   17.5431   10.0278    0.0000 C   0  0
   16.8206    9.6139    0.0000 C   0  0
   16.0981   10.0278    0.0000 C   0  0
   15.3756    9.6139    0.0000 C   0  0
   14.6532   10.0278    0.0000 C   0  0
   13.9307    9.6139    0.0000 C   0  0
   13.2082   10.0278    0.0000 C   0  0
   12.4857    9.6139    0.0000 C   0  0
   11.7632   10.0278    0.0000 C   0  0
   11.0407    9.6139    0.0000 C   0  0
   10.3183   10.0278    0.0000 C   0  0
    9.5958    9.6139    0.0000 C   0  0
    8.8733   10.0278    0.0000 C   0  0
    8.1508    9.6139    0.0000 C   0  0
    7.4283   10.0278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011329

> <Synonyms>
LMGL03011329

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011329

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24021

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5694    7.3727    0.0000 C   0  0
   19.8523    6.9599    0.0000 C   0  0  1  0  0  0
   19.1356    7.3727    0.0000 C   0  0
   18.4185    6.9599    0.0000 O   0  0
   17.7018    7.3727    0.0000 C   0  0
   17.7018    8.2013    0.0000 O   0  0
   19.4380    6.2431    0.0000 O   0  0
   18.7211    5.8287    0.0000 C   0  0
   18.7211    5.0000    0.0000 O   0  0
   18.0044    6.2431    0.0000 C   0  0
   16.9849    6.9599    0.0000 C   0  0
   20.5694    8.2006    0.0000 O   0  0
   21.1547    8.7860    0.0000 C   0  0
   21.1547    9.6138    0.0000 C   0  0
   21.8716    8.3719    0.0000 O   0  0
   17.2820    5.8287    0.0000 C   0  0
   16.5596    6.2431    0.0000 C   0  0
   15.8371    5.8287    0.0000 C   0  0
   15.1146    6.2431    0.0000 C   0  0
   14.3921    5.8287    0.0000 C   0  0
   13.6697    6.2431    0.0000 C   0  0
   12.9472    5.8287    0.0000 C   0  0
   12.2247    6.2431    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7798    5.8287    0.0000 C   0  0
   10.0573    6.2431    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6124    5.8287    0.0000 C   0  0
    7.8899    6.2431    0.0000 C   0  0
    7.1674    5.8287    0.0000 C   0  0
    6.4449    6.2431    0.0000 C   0  0
    5.7225    5.8287    0.0000 C   0  0
    5.0000    6.2431    0.0000 C   0  0
   16.2625    7.3727    0.0000 C   0  0
   15.5401    6.9599    0.0000 C   0  0
   14.8176    7.3727    0.0000 C   0  0
   14.0951    6.9599    0.0000 C   0  0
   13.3726    7.3727    0.0000 C   0  0
   12.6502    6.9599    0.0000 C   0  0
   11.9277    7.3727    0.0000 C   0  0
   11.2052    7.3727    0.0000 C   0  0
   10.4828    6.9599    0.0000 C   0  0
    9.7603    7.3727    0.0000 C   0  0
    9.0378    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5929    7.3727    0.0000 C   0  0
    6.8704    6.9599    0.0000 C   0  0
    6.1479    7.3727    0.0000 C   0  0
    5.4255    6.9599    0.0000 C   0  0
   20.4328   10.0277    0.0000 C   0  0
   19.7103    9.6139    0.0000 C   0  0
   18.9879   10.0277    0.0000 C   0  0
   18.2654    9.6139    0.0000 C   0  0
   17.5429   10.0277    0.0000 C   0  0
   16.8204    9.6139    0.0000 C   0  0
   16.0980   10.0277    0.0000 C   0  0
   15.3755    9.6139    0.0000 C   0  0
   14.6530   10.0277    0.0000 C   0  0
   13.9306    9.6139    0.0000 C   0  0
   13.2081   10.0277    0.0000 C   0  0
   12.4856    9.6139    0.0000 C   0  0
   11.7631   10.0277    0.0000 C   0  0
   11.0407    9.6139    0.0000 C   0  0
   10.3182   10.0277    0.0000 C   0  0
    9.5957    9.6139    0.0000 C   0  0
    8.8733   10.0277    0.0000 C   0  0
    8.1508    9.6139    0.0000 C   0  0
    7.4283   10.0277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011330

> <Synonyms>
LMGL03011330

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011330

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24022

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5692    7.3727    0.0000 C   0  0
   19.8521    6.9599    0.0000 C   0  0  1  0  0  0
   19.1354    7.3727    0.0000 C   0  0
   18.4183    6.9599    0.0000 O   0  0
   17.7016    7.3727    0.0000 C   0  0
   17.7016    8.2012    0.0000 O   0  0
   19.4378    6.2430    0.0000 O   0  0
   18.7210    5.8287    0.0000 C   0  0
   18.7210    5.0000    0.0000 O   0  0
   18.0042    6.2430    0.0000 C   0  0
   16.9847    6.9599    0.0000 C   0  0
   20.5692    8.2005    0.0000 O   0  0
   21.1545    8.7859    0.0000 C   0  0
   21.1545    9.6137    0.0000 C   0  0
   21.8714    8.3719    0.0000 O   0  0
   17.2819    5.8287    0.0000 C   0  0
   16.5594    6.2430    0.0000 C   0  0
   15.8369    5.8287    0.0000 C   0  0
   15.1145    6.2430    0.0000 C   0  0
   14.3920    5.8287    0.0000 C   0  0
   13.6695    6.2430    0.0000 C   0  0
   12.9471    5.8287    0.0000 C   0  0
   12.2246    6.2430    0.0000 C   0  0
   11.5022    5.8287    0.0000 C   0  0
   10.7797    5.8287    0.0000 C   0  0
   10.0572    6.2430    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6123    6.2430    0.0000 C   0  0
    7.8898    5.8287    0.0000 C   0  0
    7.1674    6.2430    0.0000 C   0  0
    6.4449    5.8287    0.0000 C   0  0
    5.7225    6.2430    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.2624    7.3727    0.0000 C   0  0
   15.5399    6.9599    0.0000 C   0  0
   14.8175    7.3727    0.0000 C   0  0
   14.0950    6.9599    0.0000 C   0  0
   13.3725    7.3727    0.0000 C   0  0
   12.6501    6.9599    0.0000 C   0  0
   11.9276    7.3727    0.0000 C   0  0
   11.2051    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7602    7.3727    0.0000 C   0  0
    9.0378    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5928    7.3727    0.0000 C   0  0
    6.8704    7.3727    0.0000 C   0  0
    6.1479    6.9599    0.0000 C   0  0
    5.4254    7.3727    0.0000 C   0  0
   20.4326   10.0276    0.0000 C   0  0
   19.7101    9.6138    0.0000 C   0  0
   18.9877   10.0276    0.0000 C   0  0
   18.2652    9.6138    0.0000 C   0  0
   17.5428   10.0276    0.0000 C   0  0
   16.8203    9.6138    0.0000 C   0  0
   16.0978   10.0276    0.0000 C   0  0
   15.3754    9.6138    0.0000 C   0  0
   14.6529   10.0276    0.0000 C   0  0
   13.9304    9.6138    0.0000 C   0  0
   13.2080   10.0276    0.0000 C   0  0
   12.4855    9.6138    0.0000 C   0  0
   11.7631   10.0276    0.0000 C   0  0
   11.0406    9.6138    0.0000 C   0  0
   10.3181   10.0276    0.0000 C   0  0
    9.5957    9.6138    0.0000 C   0  0
    8.8732   10.0276    0.0000 C   0  0
    8.1507    9.6138    0.0000 C   0  0
    7.4283   10.0276    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011331

> <Synonyms>
LMGL03011331

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011331

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24023

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7428    7.3542    0.0000 C   0  0
   20.0313    6.9446    0.0000 C   0  0  1  0  0  0
   19.3201    7.3542    0.0000 C   0  0
   18.6087    6.9446    0.0000 O   0  0
   17.8975    7.3542    0.0000 C   0  0
   17.8975    8.1763    0.0000 O   0  0
   19.6202    6.2334    0.0000 O   0  0
   18.9089    5.8223    0.0000 C   0  0
   18.9089    5.0000    0.0000 O   0  0
   18.1978    6.2334    0.0000 C   0  0
   17.1862    6.9446    0.0000 C   0  0
   20.7428    8.1756    0.0000 O   0  0
   21.3235    8.7565    0.0000 C   0  0
   21.3235    9.5778    0.0000 C   0  0
   22.0349    8.3457    0.0000 O   0  0
   17.4810    5.8223    0.0000 C   0  0
   16.7642    6.2334    0.0000 C   0  0
   16.0473    5.8223    0.0000 C   0  0
   15.3305    6.2334    0.0000 C   0  0
   14.6137    5.8223    0.0000 C   0  0
   13.8968    6.2334    0.0000 C   0  0
   13.1800    5.8223    0.0000 C   0  0
   12.4631    6.2334    0.0000 C   0  0
   11.7463    5.8223    0.0000 C   0  0
   11.0294    6.2334    0.0000 C   0  0
   10.3126    5.8223    0.0000 C   0  0
    9.5958    6.2334    0.0000 C   0  0
    8.8789    5.8223    0.0000 C   0  0
    8.1621    6.2334    0.0000 C   0  0
    7.4452    5.8223    0.0000 C   0  0
    6.7284    6.2334    0.0000 C   0  0
    6.0115    5.8223    0.0000 C   0  0
    5.2947    6.2334    0.0000 C   0  0
   16.4695    7.3542    0.0000 C   0  0
   15.7526    6.9446    0.0000 C   0  0
   15.0358    7.3542    0.0000 C   0  0
   14.3189    6.9446    0.0000 C   0  0
   13.6021    7.3542    0.0000 C   0  0
   12.8853    6.9446    0.0000 C   0  0
   12.1684    7.3542    0.0000 C   0  0
   11.4516    6.9446    0.0000 C   0  0
   10.7347    7.3542    0.0000 C   0  0
   10.0179    6.9446    0.0000 C   0  0
    9.3011    7.3542    0.0000 C   0  0
    8.5842    6.9446    0.0000 C   0  0
    7.8674    7.3542    0.0000 C   0  0
    7.1505    6.9446    0.0000 C   0  0
    6.4337    7.3542    0.0000 C   0  0
    5.7168    6.9446    0.0000 C   0  0
    5.0000    7.3542    0.0000 C   0  0
   20.6072    9.9885    0.0000 C   0  0
   19.8904    9.5779    0.0000 C   0  0
   19.1736    9.9885    0.0000 C   0  0
   18.4567    9.5779    0.0000 C   0  0
   17.7399    9.9885    0.0000 C   0  0
   17.0230    9.5779    0.0000 C   0  0
   16.3062    9.9885    0.0000 C   0  0
   15.5894    9.5779    0.0000 C   0  0
   14.8725    9.9885    0.0000 C   0  0
   14.1557    9.5779    0.0000 C   0  0
   13.4388    9.9885    0.0000 C   0  0
   12.7220    9.5779    0.0000 C   0  0
   12.0051    9.9885    0.0000 C   0  0
   11.2883    9.5779    0.0000 C   0  0
   10.5715    9.9885    0.0000 C   0  0
    9.8546    9.5779    0.0000 C   0  0
    9.1378    9.9885    0.0000 C   0  0
    8.4209    9.5779    0.0000 C   0  0
    7.7041    9.9885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011332

> <Synonyms>
LMGL03011332

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011332

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24024

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9135    7.3587    0.0000 C   0  0
   21.2007    6.9483    0.0000 C   0  0  1  0  0  0
   20.4882    7.3587    0.0000 C   0  0
   19.7754    6.9483    0.0000 O   0  0
   19.0628    7.3587    0.0000 C   0  0
   19.0628    8.1823    0.0000 O   0  0
   20.7888    6.2357    0.0000 O   0  0
   20.0762    5.8238    0.0000 C   0  0
   20.0762    5.0000    0.0000 O   0  0
   19.3637    6.2357    0.0000 C   0  0
   18.3502    6.9483    0.0000 C   0  0
   21.9135    8.1816    0.0000 O   0  0
   22.4953    8.7635    0.0000 C   0  0
   22.4953    9.5864    0.0000 C   0  0
   23.2080    8.3520    0.0000 O   0  0
   18.6456    5.8238    0.0000 C   0  0
   17.9274    6.2357    0.0000 C   0  0
   17.2092    5.8238    0.0000 C   0  0
   16.4910    6.2357    0.0000 C   0  0
   15.7728    5.8238    0.0000 C   0  0
   15.0547    6.2357    0.0000 C   0  0
   14.3365    5.8238    0.0000 C   0  0
   13.6183    6.2357    0.0000 C   0  0
   12.9001    5.8238    0.0000 C   0  0
   12.1819    6.2357    0.0000 C   0  0
   11.4637    5.8238    0.0000 C   0  0
   10.7455    6.2357    0.0000 C   0  0
   10.0273    5.8238    0.0000 C   0  0
    9.3091    6.2357    0.0000 C   0  0
    8.5909    5.8238    0.0000 C   0  0
    7.8728    6.2357    0.0000 C   0  0
    7.1546    5.8238    0.0000 C   0  0
    6.4364    6.2357    0.0000 C   0  0
    5.7182    5.8238    0.0000 C   0  0
    5.0000    6.2357    0.0000 C   0  0
   17.6322    7.3587    0.0000 C   0  0
   16.9140    6.9483    0.0000 C   0  0
   16.1958    7.3587    0.0000 C   0  0
   15.4776    6.9483    0.0000 C   0  0
   14.7594    7.3587    0.0000 C   0  0
   14.0412    6.9483    0.0000 C   0  0
   13.3230    7.3587    0.0000 C   0  0
   12.6048    7.3587    0.0000 C   0  0
   11.8866    6.9483    0.0000 C   0  0
   11.1684    7.3587    0.0000 C   0  0
   10.4503    6.9483    0.0000 C   0  0
    9.7321    7.3587    0.0000 C   0  0
    9.0139    6.9483    0.0000 C   0  0
    8.2957    7.3587    0.0000 C   0  0
   21.7777    9.9979    0.0000 C   0  0
   21.0595    9.5865    0.0000 C   0  0
   20.3413    9.9979    0.0000 C   0  0
   19.6231    9.5865    0.0000 C   0  0
   18.9049    9.9979    0.0000 C   0  0
   18.1868    9.5865    0.0000 C   0  0
   17.4686    9.9979    0.0000 C   0  0
   16.7504    9.5865    0.0000 C   0  0
   16.0322    9.9979    0.0000 C   0  0
   15.3140    9.5865    0.0000 C   0  0
   14.5958    9.9979    0.0000 C   0  0
   13.8776    9.5865    0.0000 C   0  0
   13.1594    9.9979    0.0000 C   0  0
   12.4412    9.5865    0.0000 C   0  0
   11.7231    9.9979    0.0000 C   0  0
   11.0049    9.5865    0.0000 C   0  0
   10.2867    9.9979    0.0000 C   0  0
    9.5685    9.5865    0.0000 C   0  0
    8.8503    9.9979    0.0000 C   0  0
    8.1321    9.5865    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011333

> <Synonyms>
LMGL03011333

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011333

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24025

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.1645    7.3542    0.0000 C   0  0
   20.4531    6.9446    0.0000 C   0  0  1  0  0  0
   19.7419    7.3542    0.0000 C   0  0
   19.0305    6.9446    0.0000 O   0  0
   18.3193    7.3542    0.0000 C   0  0
   18.3193    8.1762    0.0000 O   0  0
   20.0420    6.2333    0.0000 O   0  0
   19.3308    5.8223    0.0000 C   0  0
   19.3308    5.0000    0.0000 O   0  0
   18.6196    6.2333    0.0000 C   0  0
   17.6081    6.9446    0.0000 C   0  0
   21.1645    8.1755    0.0000 O   0  0
   21.7453    8.7564    0.0000 C   0  0
   21.7453    9.5777    0.0000 C   0  0
   22.4566    8.3456    0.0000 O   0  0
   17.9029    5.8223    0.0000 C   0  0
   17.1861    6.2333    0.0000 C   0  0
   16.4692    5.8223    0.0000 C   0  0
   15.7524    6.2333    0.0000 C   0  0
   15.0356    5.8223    0.0000 C   0  0
   14.3187    6.2333    0.0000 C   0  0
   13.6019    5.8223    0.0000 C   0  0
   12.8851    6.2333    0.0000 C   0  0
   12.1683    5.8223    0.0000 C   0  0
   11.4514    6.2333    0.0000 C   0  0
   10.7346    5.8223    0.0000 C   0  0
   10.0178    6.2333    0.0000 C   0  0
    9.3010    5.8223    0.0000 C   0  0
    8.5841    6.2333    0.0000 C   0  0
    7.8673    5.8223    0.0000 C   0  0
    7.1505    6.2333    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7168    6.2333    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8914    7.3542    0.0000 C   0  0
   16.1745    6.9446    0.0000 C   0  0
   15.4577    7.3542    0.0000 C   0  0
   14.7409    6.9446    0.0000 C   0  0
   14.0241    7.3542    0.0000 C   0  0
   13.3072    6.9446    0.0000 C   0  0
   12.5904    7.3542    0.0000 C   0  0
   11.8736    6.9446    0.0000 C   0  0
   11.1567    7.3542    0.0000 C   0  0
   10.4399    6.9446    0.0000 C   0  0
    9.7231    7.3542    0.0000 C   0  0
    9.0063    6.9446    0.0000 C   0  0
    8.2894    7.3542    0.0000 C   0  0
    7.5726    6.9446    0.0000 C   0  0
    6.8558    7.3542    0.0000 C   0  0
   21.0290    9.9884    0.0000 C   0  0
   20.3122    9.5778    0.0000 C   0  0
   19.5954    9.9884    0.0000 C   0  0
   18.8786    9.5778    0.0000 C   0  0
   18.1617    9.9884    0.0000 C   0  0
   17.4449    9.5778    0.0000 C   0  0
   16.7281    9.9884    0.0000 C   0  0
   16.0113    9.5778    0.0000 C   0  0
   15.2944    9.9884    0.0000 C   0  0
   14.5776    9.5778    0.0000 C   0  0
   13.8608    9.9884    0.0000 C   0  0
   13.1439    9.5778    0.0000 C   0  0
   12.4271    9.9884    0.0000 C   0  0
   11.7103    9.5778    0.0000 C   0  0
   10.9935    9.9884    0.0000 C   0  0
   10.2766    9.5778    0.0000 C   0  0
    9.5598    9.9884    0.0000 C   0  0
    8.8430    9.5778    0.0000 C   0  0
    8.1262    9.9884    0.0000 C   0  0
    7.4093    9.5778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011334

> <Synonyms>
LMGL03011334

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011334

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24026

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6309    7.3821    0.0000 C   0  0
   19.9111    6.9677    0.0000 C   0  0  1  0  0  0
   19.1915    7.3821    0.0000 C   0  0
   18.4716    6.9677    0.0000 O   0  0
   17.7520    7.3821    0.0000 C   0  0
   17.7520    8.2139    0.0000 O   0  0
   19.4951    6.2480    0.0000 O   0  0
   18.7754    5.8320    0.0000 C   0  0
   18.7754    5.0000    0.0000 O   0  0
   18.0558    6.2480    0.0000 C   0  0
   17.0323    6.9677    0.0000 C   0  0
   20.6309    8.2132    0.0000 O   0  0
   21.2186    8.8009    0.0000 C   0  0
   21.2186    9.6320    0.0000 C   0  0
   21.9384    8.3853    0.0000 O   0  0
   17.3306    5.8320    0.0000 C   0  0
   16.6053    6.2480    0.0000 C   0  0
   15.8799    5.8320    0.0000 C   0  0
   15.1546    5.8320    0.0000 C   0  0
   14.4293    6.2480    0.0000 C   0  0
   13.7040    5.8320    0.0000 C   0  0
   12.9786    5.8320    0.0000 C   0  0
   12.2533    6.2480    0.0000 C   0  0
   11.5280    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0773    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    5.8320    0.0000 C   0  0
    5.7253    6.2480    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3071    7.3821    0.0000 C   0  0
   15.5817    6.9677    0.0000 C   0  0
   14.8564    7.3821    0.0000 C   0  0
   14.1311    6.9677    0.0000 C   0  0
   13.4058    7.3821    0.0000 C   0  0
   12.6804    6.9677    0.0000 C   0  0
   11.9551    7.3821    0.0000 C   0  0
   11.2298    7.3821    0.0000 C   0  0
   10.5044    6.9677    0.0000 C   0  0
    9.7791    7.3821    0.0000 C   0  0
    9.0538    6.9677    0.0000 C   0  0
    8.3285    7.3821    0.0000 C   0  0
    7.6031    6.9677    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1525    6.9677    0.0000 C   0  0
   20.4938   10.0476    0.0000 C   0  0
   19.7685    9.6321    0.0000 C   0  0
   19.0432   10.0476    0.0000 C   0  0
   18.3179    9.6321    0.0000 C   0  0
   17.5925   10.0476    0.0000 C   0  0
   16.8672    9.6321    0.0000 C   0  0
   16.1419   10.0476    0.0000 C   0  0
   15.4165    9.6321    0.0000 C   0  0
   14.6912   10.0476    0.0000 C   0  0
   13.9659    9.6321    0.0000 C   0  0
   13.2405   10.0476    0.0000 C   0  0
   12.5152    9.6321    0.0000 C   0  0
   11.7899   10.0476    0.0000 C   0  0
   11.0646    9.6321    0.0000 C   0  0
   10.3392   10.0476    0.0000 C   0  0
    9.6139    9.6321    0.0000 C   0  0
    8.8886   10.0476    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0476    0.0000 C   0  0
    6.7126    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011335

> <Synonyms>
LMGL03011335

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011335

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24027

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6307    7.3821    0.0000 C   0  0
   19.9109    6.9676    0.0000 C   0  0  1  0  0  0
   19.1913    7.3821    0.0000 C   0  0
   18.4714    6.9676    0.0000 O   0  0
   17.7518    7.3821    0.0000 C   0  0
   17.7518    8.2139    0.0000 O   0  0
   19.4949    6.2480    0.0000 O   0  0
   18.7752    5.8320    0.0000 C   0  0
   18.7752    5.0000    0.0000 O   0  0
   18.0557    6.2480    0.0000 C   0  0
   17.0321    6.9676    0.0000 C   0  0
   20.6307    8.2132    0.0000 O   0  0
   21.2183    8.8009    0.0000 C   0  0
   21.2183    9.6320    0.0000 C   0  0
   21.9381    8.3852    0.0000 O   0  0
   17.3304    5.8320    0.0000 C   0  0
   16.6051    6.2480    0.0000 C   0  0
   15.8798    5.8320    0.0000 C   0  0
   15.1545    5.8320    0.0000 C   0  0
   14.4292    6.2480    0.0000 C   0  0
   13.7038    5.8320    0.0000 C   0  0
   12.9785    5.8320    0.0000 C   0  0
   12.2532    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0772    6.2480    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4506    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3069    7.3821    0.0000 C   0  0
   15.5816    6.9676    0.0000 C   0  0
   14.8563    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4056    7.3821    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5044    6.9676    0.0000 C   0  0
    9.7790    7.3821    0.0000 C   0  0
    9.0537    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4936   10.0475    0.0000 C   0  0
   19.7683    9.6321    0.0000 C   0  0
   19.0430   10.0475    0.0000 C   0  0
   18.3177    9.6321    0.0000 C   0  0
   17.5924   10.0475    0.0000 C   0  0
   16.8670    9.6321    0.0000 C   0  0
   16.1417   10.0475    0.0000 C   0  0
   15.4164    9.6321    0.0000 C   0  0
   14.6911   10.0475    0.0000 C   0  0
   13.9658    9.6321    0.0000 C   0  0
   13.2404   10.0475    0.0000 C   0  0
   12.5151    9.6321    0.0000 C   0  0
   11.7898   10.0475    0.0000 C   0  0
   11.0645    9.6321    0.0000 C   0  0
   10.3392   10.0475    0.0000 C   0  0
    9.6138    9.6321    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0475    0.0000 C   0  0
    6.7126    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011336

> <Synonyms>
LMGL03011336

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011336

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24028

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5376    7.3679    0.0000 C   0  0
   19.8220    6.9559    0.0000 C   0  0  1  0  0  0
   19.1067    7.3679    0.0000 C   0  0
   18.3911    6.9559    0.0000 O   0  0
   17.6758    7.3679    0.0000 C   0  0
   17.6758    8.1947    0.0000 O   0  0
   19.4085    6.2405    0.0000 O   0  0
   18.6931    5.8270    0.0000 C   0  0
   18.6931    5.0000    0.0000 O   0  0
   17.9778    6.2405    0.0000 C   0  0
   16.9604    6.9559    0.0000 C   0  0
   20.5376    8.1940    0.0000 O   0  0
   21.1217    8.7782    0.0000 C   0  0
   21.1217    9.6044    0.0000 C   0  0
   21.8372    8.3651    0.0000 O   0  0
   17.2569    5.8270    0.0000 C   0  0
   16.5360    6.2405    0.0000 C   0  0
   15.8150    5.8270    0.0000 C   0  0
   15.0940    6.2405    0.0000 C   0  0
   14.3730    5.8270    0.0000 C   0  0
   13.6520    6.2405    0.0000 C   0  0
   12.9310    6.2405    0.0000 C   0  0
   12.2100    5.8270    0.0000 C   0  0
   11.4890    6.2405    0.0000 C   0  0
   10.7680    6.2405    0.0000 C   0  0
   10.0470    5.8270    0.0000 C   0  0
    9.3260    6.2405    0.0000 C   0  0
    8.6050    6.2405    0.0000 C   0  0
    7.8840    5.8270    0.0000 C   0  0
    7.1630    6.2405    0.0000 C   0  0
    6.4420    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.2395    7.3679    0.0000 C   0  0
   15.5185    6.9559    0.0000 C   0  0
   14.7975    7.3679    0.0000 C   0  0
   14.0766    6.9559    0.0000 C   0  0
   13.3556    7.3679    0.0000 C   0  0
   12.6346    6.9559    0.0000 C   0  0
   11.9136    7.3679    0.0000 C   0  0
   11.1926    6.9559    0.0000 C   0  0
   10.4716    7.3679    0.0000 C   0  0
    9.7506    6.9559    0.0000 C   0  0
    9.0296    7.3679    0.0000 C   0  0
    8.3086    6.9559    0.0000 C   0  0
    7.5876    7.3679    0.0000 C   0  0
    6.8666    6.9559    0.0000 C   0  0
    6.1456    7.3679    0.0000 C   0  0
    5.4246    6.9559    0.0000 C   0  0
   20.4013   10.0174    0.0000 C   0  0
   19.6803    9.6045    0.0000 C   0  0
   18.9593   10.0174    0.0000 C   0  0
   18.2383    9.6045    0.0000 C   0  0
   17.5173   10.0174    0.0000 C   0  0
   16.7963    9.6045    0.0000 C   0  0
   16.0753   10.0174    0.0000 C   0  0
   15.3543    9.6045    0.0000 C   0  0
   14.6333   10.0174    0.0000 C   0  0
   13.9123    9.6045    0.0000 C   0  0
   13.1913   10.0174    0.0000 C   0  0
   12.4703    9.6045    0.0000 C   0  0
   11.7493   10.0174    0.0000 C   0  0
   11.0283    9.6045    0.0000 C   0  0
   10.3073   10.0174    0.0000 C   0  0
    9.5863    9.6045    0.0000 C   0  0
    8.8653   10.0174    0.0000 C   0  0
    8.1443    9.6045    0.0000 C   0  0
    7.4233   10.0174    0.0000 C   0  0
    6.7024    9.6045    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011337

> <Synonyms>
LMGL03011337

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011337

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24029

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5374    7.3678    0.0000 C   0  0
   19.8218    6.9559    0.0000 C   0  0  1  0  0  0
   19.1065    7.3678    0.0000 C   0  0
   18.3909    6.9559    0.0000 O   0  0
   17.6757    7.3678    0.0000 C   0  0
   17.6757    8.1947    0.0000 O   0  0
   19.4083    6.2405    0.0000 O   0  0
   18.6930    5.8270    0.0000 C   0  0
   18.6930    5.0000    0.0000 O   0  0
   17.9777    6.2405    0.0000 C   0  0
   16.9603    6.9559    0.0000 C   0  0
   20.5374    8.1940    0.0000 O   0  0
   21.1215    8.7782    0.0000 C   0  0
   21.1215    9.6043    0.0000 C   0  0
   21.8370    8.3650    0.0000 O   0  0
   17.2568    5.8270    0.0000 C   0  0
   16.5358    6.2405    0.0000 C   0  0
   15.8148    5.8270    0.0000 C   0  0
   15.0938    6.2405    0.0000 C   0  0
   14.3728    5.8270    0.0000 C   0  0
   13.6518    6.2405    0.0000 C   0  0
   12.9309    5.8270    0.0000 C   0  0
   12.2099    6.2405    0.0000 C   0  0
   11.4889    5.8270    0.0000 C   0  0
   10.7679    5.8270    0.0000 C   0  0
   10.0469    6.2405    0.0000 C   0  0
    9.3259    5.8270    0.0000 C   0  0
    8.6049    5.8270    0.0000 C   0  0
    7.8839    6.2405    0.0000 C   0  0
    7.1630    5.8270    0.0000 C   0  0
    6.4420    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   16.2394    7.3678    0.0000 C   0  0
   15.5184    6.9559    0.0000 C   0  0
   14.7974    7.3678    0.0000 C   0  0
   14.0764    6.9559    0.0000 C   0  0
   13.3554    7.3678    0.0000 C   0  0
   12.6345    6.9559    0.0000 C   0  0
   11.9135    7.3678    0.0000 C   0  0
   11.1925    7.3678    0.0000 C   0  0
   10.4715    6.9559    0.0000 C   0  0
    9.7505    7.3678    0.0000 C   0  0
    9.0295    6.9559    0.0000 C   0  0
    8.3085    7.3678    0.0000 C   0  0
    7.5875    6.9559    0.0000 C   0  0
    6.8666    7.3678    0.0000 C   0  0
    6.1456    6.9559    0.0000 C   0  0
    5.4246    7.3678    0.0000 C   0  0
   20.4011   10.0174    0.0000 C   0  0
   19.6801    9.6044    0.0000 C   0  0
   18.9591   10.0174    0.0000 C   0  0
   18.2381    9.6044    0.0000 C   0  0
   17.5171   10.0174    0.0000 C   0  0
   16.7962    9.6044    0.0000 C   0  0
   16.0752   10.0174    0.0000 C   0  0
   15.3542    9.6044    0.0000 C   0  0
   14.6332   10.0174    0.0000 C   0  0
   13.9122    9.6044    0.0000 C   0  0
   13.1912   10.0174    0.0000 C   0  0
   12.4702    9.6044    0.0000 C   0  0
   11.7492   10.0174    0.0000 C   0  0
   11.0283    9.6044    0.0000 C   0  0
   10.3073   10.0174    0.0000 C   0  0
    9.5863    9.6044    0.0000 C   0  0
    8.8653   10.0174    0.0000 C   0  0
    8.1443    9.6044    0.0000 C   0  0
    7.4233   10.0174    0.0000 C   0  0
    6.7023    9.6044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011338

> <Synonyms>
LMGL03011338

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011338

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24030

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5372    7.3678    0.0000 C   0  0
   19.8216    6.9559    0.0000 C   0  0  1  0  0  0
   19.1063    7.3678    0.0000 C   0  0
   18.3908    6.9559    0.0000 O   0  0
   17.6755    7.3678    0.0000 C   0  0
   17.6755    8.1946    0.0000 O   0  0
   19.4081    6.2405    0.0000 O   0  0
   18.6928    5.8270    0.0000 C   0  0
   18.6928    5.0000    0.0000 O   0  0
   17.9775    6.2405    0.0000 C   0  0
   16.9601    6.9559    0.0000 C   0  0
   20.5372    8.1939    0.0000 O   0  0
   21.1213    8.7781    0.0000 C   0  0
   21.1213    9.6042    0.0000 C   0  0
   21.8367    8.3650    0.0000 O   0  0
   17.2566    5.8270    0.0000 C   0  0
   16.5356    6.2405    0.0000 C   0  0
   15.8147    5.8270    0.0000 C   0  0
   15.0937    6.2405    0.0000 C   0  0
   14.3727    5.8270    0.0000 C   0  0
   13.6517    6.2405    0.0000 C   0  0
   12.9308    5.8270    0.0000 C   0  0
   12.2098    6.2405    0.0000 C   0  0
   11.4888    5.8270    0.0000 C   0  0
   10.7678    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3259    5.8270    0.0000 C   0  0
    8.6049    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4420    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.2392    7.3678    0.0000 C   0  0
   15.5183    6.9559    0.0000 C   0  0
   14.7973    7.3678    0.0000 C   0  0
   14.0763    6.9559    0.0000 C   0  0
   13.3553    7.3678    0.0000 C   0  0
   12.6344    6.9559    0.0000 C   0  0
   11.9134    7.3678    0.0000 C   0  0
   11.1924    7.3678    0.0000 C   0  0
   10.4714    6.9559    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0295    7.3678    0.0000 C   0  0
    8.3085    6.9559    0.0000 C   0  0
    7.5875    7.3678    0.0000 C   0  0
    6.8665    6.9559    0.0000 C   0  0
    6.1456    7.3678    0.0000 C   0  0
    5.4246    6.9559    0.0000 C   0  0
   20.4009   10.0173    0.0000 C   0  0
   19.6799    9.6043    0.0000 C   0  0
   18.9589   10.0173    0.0000 C   0  0
   18.2380    9.6043    0.0000 C   0  0
   17.5170   10.0173    0.0000 C   0  0
   16.7960    9.6043    0.0000 C   0  0
   16.0750   10.0173    0.0000 C   0  0
   15.3540    9.6043    0.0000 C   0  0
   14.6331   10.0173    0.0000 C   0  0
   13.9121    9.6043    0.0000 C   0  0
   13.1911   10.0173    0.0000 C   0  0
   12.4701    9.6043    0.0000 C   0  0
   11.7492   10.0173    0.0000 C   0  0
   11.0282    9.6043    0.0000 C   0  0
   10.3072   10.0173    0.0000 C   0  0
    9.5862    9.6043    0.0000 C   0  0
    8.8652   10.0173    0.0000 C   0  0
    8.1443    9.6043    0.0000 C   0  0
    7.4233   10.0173    0.0000 C   0  0
    6.7023    9.6043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011339

> <Synonyms>
LMGL03011339

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011339

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24031

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5370    7.3678    0.0000 C   0  0
   19.8214    6.9558    0.0000 C   0  0  1  0  0  0
   19.1062    7.3678    0.0000 C   0  0
   18.3906    6.9558    0.0000 O   0  0
   17.6753    7.3678    0.0000 C   0  0
   17.6753    8.1946    0.0000 O   0  0
   19.4080    6.2405    0.0000 O   0  0
   18.6926    5.8270    0.0000 C   0  0
   18.6926    5.0000    0.0000 O   0  0
   17.9773    6.2405    0.0000 C   0  0
   16.9600    6.9558    0.0000 C   0  0
   20.5370    8.1939    0.0000 O   0  0
   21.1211    8.7781    0.0000 C   0  0
   21.1211    9.6042    0.0000 C   0  0
   21.8365    8.3649    0.0000 O   0  0
   17.2565    5.8270    0.0000 C   0  0
   16.5355    6.2405    0.0000 C   0  0
   15.8145    5.8270    0.0000 C   0  0
   15.0936    6.2405    0.0000 C   0  0
   14.3726    5.8270    0.0000 C   0  0
   13.6516    6.2405    0.0000 C   0  0
   12.9307    5.8270    0.0000 C   0  0
   12.2097    6.2405    0.0000 C   0  0
   11.4887    5.8270    0.0000 C   0  0
   10.7677    6.2405    0.0000 C   0  0
   10.0468    5.8270    0.0000 C   0  0
    9.3258    6.2405    0.0000 C   0  0
    8.6048    5.8270    0.0000 C   0  0
    7.8839    6.2405    0.0000 C   0  0
    7.1629    5.8270    0.0000 C   0  0
    6.4419    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   16.2391    7.3678    0.0000 C   0  0
   15.5181    6.9558    0.0000 C   0  0
   14.7972    7.3678    0.0000 C   0  0
   14.0762    6.9558    0.0000 C   0  0
   13.3552    7.3678    0.0000 C   0  0
   12.6343    6.9558    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1923    7.3678    0.0000 C   0  0
   10.4714    6.9558    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0294    7.3678    0.0000 C   0  0
    8.3084    6.9558    0.0000 C   0  0
    7.5875    7.3678    0.0000 C   0  0
    6.8665    7.3678    0.0000 C   0  0
    6.1455    6.9558    0.0000 C   0  0
    5.4246    7.3678    0.0000 C   0  0
   20.4007   10.0172    0.0000 C   0  0
   19.6797    9.6043    0.0000 C   0  0
   18.9588   10.0172    0.0000 C   0  0
   18.2378    9.6043    0.0000 C   0  0
   17.5168   10.0172    0.0000 C   0  0
   16.7958    9.6043    0.0000 C   0  0
   16.0749   10.0172    0.0000 C   0  0
   15.3539    9.6043    0.0000 C   0  0
   14.6329   10.0172    0.0000 C   0  0
   13.9120    9.6043    0.0000 C   0  0
   13.1910   10.0172    0.0000 C   0  0
   12.4700    9.6043    0.0000 C   0  0
   11.7491   10.0172    0.0000 C   0  0
   11.0281    9.6043    0.0000 C   0  0
   10.3071   10.0172    0.0000 C   0  0
    9.5862    9.6043    0.0000 C   0  0
    8.8652   10.0172    0.0000 C   0  0
    8.1442    9.6043    0.0000 C   0  0
    7.4233   10.0172    0.0000 C   0  0
    6.7023    9.6043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011340

> <Synonyms>
LMGL03011340

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011340

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24032

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7428    7.3542    0.0000 C   0  0
   20.0313    6.9446    0.0000 C   0  0  1  0  0  0
   19.3202    7.3542    0.0000 C   0  0
   18.6087    6.9446    0.0000 O   0  0
   17.8975    7.3542    0.0000 C   0  0
   17.8975    8.1763    0.0000 O   0  0
   19.6203    6.2334    0.0000 O   0  0
   18.9090    5.8223    0.0000 C   0  0
   18.9090    5.0000    0.0000 O   0  0
   18.1978    6.2334    0.0000 C   0  0
   17.1863    6.9446    0.0000 C   0  0
   20.7428    8.1756    0.0000 O   0  0
   21.3236    8.7565    0.0000 C   0  0
   21.3236    9.5779    0.0000 C   0  0
   22.0349    8.3457    0.0000 O   0  0
   17.4811    5.8223    0.0000 C   0  0
   16.7642    6.2334    0.0000 C   0  0
   16.0474    5.8223    0.0000 C   0  0
   15.3305    6.2334    0.0000 C   0  0
   14.6137    5.8223    0.0000 C   0  0
   13.8968    6.2334    0.0000 C   0  0
   13.1800    5.8223    0.0000 C   0  0
   12.4632    6.2334    0.0000 C   0  0
   11.7463    5.8223    0.0000 C   0  0
   11.0295    6.2334    0.0000 C   0  0
   10.3126    5.8223    0.0000 C   0  0
    9.5958    6.2334    0.0000 C   0  0
    8.8789    5.8223    0.0000 C   0  0
    8.1621    6.2334    0.0000 C   0  0
    7.4452    5.8223    0.0000 C   0  0
    6.7284    6.2334    0.0000 C   0  0
    6.0115    5.8223    0.0000 C   0  0
   16.4695    7.3542    0.0000 C   0  0
   15.7527    6.9446    0.0000 C   0  0
   15.0358    7.3542    0.0000 C   0  0
   14.3190    6.9446    0.0000 C   0  0
   13.6021    7.3542    0.0000 C   0  0
   12.8853    6.9446    0.0000 C   0  0
   12.1685    7.3542    0.0000 C   0  0
   11.4516    6.9446    0.0000 C   0  0
   10.7348    7.3542    0.0000 C   0  0
   10.0179    6.9446    0.0000 C   0  0
    9.3011    7.3542    0.0000 C   0  0
    8.5842    6.9446    0.0000 C   0  0
    7.8674    7.3542    0.0000 C   0  0
    7.1505    6.9446    0.0000 C   0  0
    6.4337    7.3542    0.0000 C   0  0
    5.7168    6.9446    0.0000 C   0  0
    5.0000    7.3542    0.0000 C   0  0
   20.6073    9.9885    0.0000 C   0  0
   19.8905    9.5780    0.0000 C   0  0
   19.1736    9.9885    0.0000 C   0  0
   18.4568    9.5780    0.0000 C   0  0
   17.7399    9.9885    0.0000 C   0  0
   17.0231    9.5780    0.0000 C   0  0
   16.3062    9.9885    0.0000 C   0  0
   15.5894    9.5780    0.0000 C   0  0
   14.8726    9.9885    0.0000 C   0  0
   14.1557    9.5780    0.0000 C   0  0
   13.4389    9.9885    0.0000 C   0  0
   12.7220    9.5780    0.0000 C   0  0
   12.0052    9.9885    0.0000 C   0  0
   11.2883    9.5780    0.0000 C   0  0
   10.5715    9.9885    0.0000 C   0  0
    9.8546    9.5780    0.0000 C   0  0
    9.1378    9.9885    0.0000 C   0  0
    8.4209    9.5780    0.0000 C   0  0
    7.7041    9.9885    0.0000 C   0  0
    6.9873    9.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011341

> <Synonyms>
LMGL03011341

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011341

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24033

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9136    7.3587    0.0000 C   0  0
   21.2008    6.9483    0.0000 C   0  0  1  0  0  0
   20.4883    7.3587    0.0000 C   0  0
   19.7755    6.9483    0.0000 O   0  0
   19.0630    7.3587    0.0000 C   0  0
   19.0630    8.1823    0.0000 O   0  0
   20.7889    6.2357    0.0000 O   0  0
   20.0763    5.8238    0.0000 C   0  0
   20.0763    5.0000    0.0000 O   0  0
   19.3638    6.2357    0.0000 C   0  0
   18.3504    6.9483    0.0000 C   0  0
   21.9136    8.1816    0.0000 O   0  0
   22.4954    8.7635    0.0000 C   0  0
   22.4954    9.5865    0.0000 C   0  0
   23.2082    8.3520    0.0000 O   0  0
   18.6457    5.8238    0.0000 C   0  0
   17.9275    6.2357    0.0000 C   0  0
   17.2093    5.8238    0.0000 C   0  0
   16.4911    6.2357    0.0000 C   0  0
   15.7729    5.8238    0.0000 C   0  0
   15.0547    6.2357    0.0000 C   0  0
   14.3365    5.8238    0.0000 C   0  0
   13.6183    6.2357    0.0000 C   0  0
   12.9002    5.8238    0.0000 C   0  0
   12.1820    6.2357    0.0000 C   0  0
   11.4638    5.8238    0.0000 C   0  0
   10.7456    6.2357    0.0000 C   0  0
   10.0274    5.8238    0.0000 C   0  0
    9.3092    6.2357    0.0000 C   0  0
    8.5910    5.8238    0.0000 C   0  0
    7.8728    6.2357    0.0000 C   0  0
    7.1546    5.8238    0.0000 C   0  0
    6.4364    6.2357    0.0000 C   0  0
    5.7182    5.8238    0.0000 C   0  0
    5.0000    6.2357    0.0000 C   0  0
   17.6323    7.3587    0.0000 C   0  0
   16.9141    6.9483    0.0000 C   0  0
   16.1959    7.3587    0.0000 C   0  0
   15.4777    6.9483    0.0000 C   0  0
   14.7595    7.3587    0.0000 C   0  0
   14.0413    6.9483    0.0000 C   0  0
   13.3231    7.3587    0.0000 C   0  0
   12.6049    6.9483    0.0000 C   0  0
   11.8867    7.3587    0.0000 C   0  0
   11.1685    6.9483    0.0000 C   0  0
   10.4503    7.3587    0.0000 C   0  0
    9.7321    6.9483    0.0000 C   0  0
    9.0139    7.3587    0.0000 C   0  0
    8.2957    6.9483    0.0000 C   0  0
   21.7779    9.9979    0.0000 C   0  0
   21.0597    9.5866    0.0000 C   0  0
   20.3415    9.9979    0.0000 C   0  0
   19.6233    9.5866    0.0000 C   0  0
   18.9051    9.9979    0.0000 C   0  0
   18.1869    9.5866    0.0000 C   0  0
   17.4687    9.9979    0.0000 C   0  0
   16.7505    9.5866    0.0000 C   0  0
   16.0323    9.9979    0.0000 C   0  0
   15.3141    9.5866    0.0000 C   0  0
   14.5959    9.9979    0.0000 C   0  0
   13.8777    9.9979    0.0000 C   0  0
   13.1595    9.5866    0.0000 C   0  0
   12.4413    9.9979    0.0000 C   0  0
   11.7231    9.5866    0.0000 C   0  0
   11.0049    9.9979    0.0000 C   0  0
   10.2867    9.5866    0.0000 C   0  0
    9.5685    9.9979    0.0000 C   0  0
    8.8503    9.5866    0.0000 C   0  0
    8.1321    9.9979    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011342

> <Synonyms>
LMGL03011342

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011342

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24034

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2278    7.3634    0.0000 C   0  0
   20.5135    6.9522    0.0000 C   0  0  1  0  0  0
   19.7996    7.3634    0.0000 C   0  0
   19.0854    6.9522    0.0000 O   0  0
   18.3714    7.3634    0.0000 C   0  0
   18.3714    8.1887    0.0000 O   0  0
   20.1009    6.2382    0.0000 O   0  0
   19.3868    5.8255    0.0000 C   0  0
   19.3868    5.0000    0.0000 O   0  0
   18.6729    6.2382    0.0000 C   0  0
   17.6574    6.9522    0.0000 C   0  0
   21.2278    8.1880    0.0000 O   0  0
   21.8108    8.7711    0.0000 C   0  0
   21.8108    9.5956    0.0000 C   0  0
   22.5249    8.3587    0.0000 O   0  0
   17.9534    5.8255    0.0000 C   0  0
   17.2337    6.2382    0.0000 C   0  0
   16.5141    5.8255    0.0000 C   0  0
   15.7945    6.2382    0.0000 C   0  0
   15.0748    5.8255    0.0000 C   0  0
   14.3552    6.2382    0.0000 C   0  0
   13.6356    5.8255    0.0000 C   0  0
   12.9159    6.2382    0.0000 C   0  0
   12.1963    5.8255    0.0000 C   0  0
   11.4767    6.2382    0.0000 C   0  0
   10.7570    5.8255    0.0000 C   0  0
   10.0374    6.2382    0.0000 C   0  0
    9.3178    5.8255    0.0000 C   0  0
    8.5982    6.2382    0.0000 C   0  0
    7.8785    5.8255    0.0000 C   0  0
    7.1589    6.2382    0.0000 C   0  0
    6.4393    5.8255    0.0000 C   0  0
    5.7196    6.2382    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.9379    7.3634    0.0000 C   0  0
   16.2182    6.9522    0.0000 C   0  0
   15.4986    7.3634    0.0000 C   0  0
   14.7790    6.9522    0.0000 C   0  0
   14.0594    7.3634    0.0000 C   0  0
   13.3397    6.9522    0.0000 C   0  0
   12.6201    7.3634    0.0000 C   0  0
   11.9005    7.3634    0.0000 C   0  0
   11.1808    6.9522    0.0000 C   0  0
   10.4612    7.3634    0.0000 C   0  0
    9.7416    6.9522    0.0000 C   0  0
    9.0219    7.3634    0.0000 C   0  0
    8.3023    6.9522    0.0000 C   0  0
    7.5827    7.3634    0.0000 C   0  0
   21.0917   10.0079    0.0000 C   0  0
   20.3721    9.5957    0.0000 C   0  0
   19.6525   10.0079    0.0000 C   0  0
   18.9329    9.5957    0.0000 C   0  0
   18.2132   10.0079    0.0000 C   0  0
   17.4936    9.5957    0.0000 C   0  0
   16.7740   10.0079    0.0000 C   0  0
   16.0543    9.5957    0.0000 C   0  0
   15.3347   10.0079    0.0000 C   0  0
   14.6151    9.5957    0.0000 C   0  0
   13.8954   10.0079    0.0000 C   0  0
   13.1758   10.0079    0.0000 C   0  0
   12.4562    9.5957    0.0000 C   0  0
   11.7365   10.0079    0.0000 C   0  0
   11.0169    9.5957    0.0000 C   0  0
   10.2973   10.0079    0.0000 C   0  0
    9.5777    9.5957    0.0000 C   0  0
    8.8580   10.0079    0.0000 C   0  0
    8.1384    9.5957    0.0000 C   0  0
    7.4188   10.0079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011343

> <Synonyms>
LMGL03011343

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011343

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24035

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6311    7.3821    0.0000 C   0  0
   19.9112    6.9677    0.0000 C   0  0  1  0  0  0
   19.1916    7.3821    0.0000 C   0  0
   18.4717    6.9677    0.0000 O   0  0
   17.7521    7.3821    0.0000 C   0  0
   17.7521    8.2139    0.0000 O   0  0
   19.4952    6.2480    0.0000 O   0  0
   18.7755    5.8320    0.0000 C   0  0
   18.7755    5.0000    0.0000 O   0  0
   18.0559    6.2480    0.0000 C   0  0
   17.0324    6.9677    0.0000 C   0  0
   20.6311    8.2132    0.0000 O   0  0
   21.2187    8.8010    0.0000 C   0  0
   21.2187    9.6321    0.0000 C   0  0
   21.9385    8.3853    0.0000 O   0  0
   17.3307    5.8320    0.0000 C   0  0
   16.6054    6.2480    0.0000 C   0  0
   15.8800    5.8320    0.0000 C   0  0
   15.1547    5.8320    0.0000 C   0  0
   14.4294    6.2480    0.0000 C   0  0
   13.7040    5.8320    0.0000 C   0  0
   12.9787    5.8320    0.0000 C   0  0
   12.2534    6.2480    0.0000 C   0  0
   11.5280    5.8320    0.0000 C   0  0
   10.8027    5.8320    0.0000 C   0  0
   10.0774    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6267    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    5.8320    0.0000 C   0  0
    5.7253    6.2480    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3072    7.3821    0.0000 C   0  0
   15.5818    6.9677    0.0000 C   0  0
   14.8565    7.3821    0.0000 C   0  0
   14.1312    6.9677    0.0000 C   0  0
   13.4058    7.3821    0.0000 C   0  0
   12.6805    6.9677    0.0000 C   0  0
   11.9552    7.3821    0.0000 C   0  0
   11.2298    6.9677    0.0000 C   0  0
   10.5045    7.3821    0.0000 C   0  0
    9.7792    6.9677    0.0000 C   0  0
    9.0538    7.3821    0.0000 C   0  0
    8.3285    6.9677    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9677    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4940   10.0476    0.0000 C   0  0
   19.7686    9.6322    0.0000 C   0  0
   19.0433   10.0476    0.0000 C   0  0
   18.3180    9.6322    0.0000 C   0  0
   17.5926   10.0476    0.0000 C   0  0
   16.8673    9.6322    0.0000 C   0  0
   16.1420   10.0476    0.0000 C   0  0
   15.4166    9.6322    0.0000 C   0  0
   14.6913   10.0476    0.0000 C   0  0
   13.9660    9.6322    0.0000 C   0  0
   13.2406   10.0476    0.0000 C   0  0
   12.5153   10.0476    0.0000 C   0  0
   11.7899    9.6322    0.0000 C   0  0
   11.0646   10.0476    0.0000 C   0  0
   10.3393    9.6322    0.0000 C   0  0
    9.6139   10.0476    0.0000 C   0  0
    8.8886    9.6322    0.0000 C   0  0
    8.1633   10.0476    0.0000 C   0  0
    7.4379    9.6322    0.0000 C   0  0
    6.7126   10.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011344

> <Synonyms>
LMGL03011344

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011344

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24036

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6309    7.3821    0.0000 C   0  0
   19.9110    6.9676    0.0000 C   0  0  1  0  0  0
   19.1914    7.3821    0.0000 C   0  0
   18.4715    6.9676    0.0000 O   0  0
   17.7519    7.3821    0.0000 C   0  0
   17.7519    8.2139    0.0000 O   0  0
   19.4950    6.2480    0.0000 O   0  0
   18.7754    5.8320    0.0000 C   0  0
   18.7754    5.0000    0.0000 O   0  0
   18.0558    6.2480    0.0000 C   0  0
   17.0323    6.9676    0.0000 C   0  0
   20.6309    8.2132    0.0000 O   0  0
   21.2185    8.8009    0.0000 C   0  0
   21.2185    9.6320    0.0000 C   0  0
   21.9383    8.3853    0.0000 O   0  0
   17.3305    5.8320    0.0000 C   0  0
   16.6052    6.2480    0.0000 C   0  0
   15.8799    5.8320    0.0000 C   0  0
   15.1546    5.8320    0.0000 C   0  0
   14.4292    6.2480    0.0000 C   0  0
   13.7039    5.8320    0.0000 C   0  0
   12.9786    5.8320    0.0000 C   0  0
   12.2533    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0773    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3070    7.3821    0.0000 C   0  0
   15.5817    6.9676    0.0000 C   0  0
   14.8564    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4057    7.3821    0.0000 C   0  0
   12.6804    6.9676    0.0000 C   0  0
   11.9551    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5044    6.9676    0.0000 C   0  0
    9.7791    7.3821    0.0000 C   0  0
    9.0538    6.9676    0.0000 C   0  0
    8.3284    7.3821    0.0000 C   0  0
    7.6031    6.9676    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1525    6.9676    0.0000 C   0  0
   20.4938   10.0476    0.0000 C   0  0
   19.7684    9.6321    0.0000 C   0  0
   19.0431   10.0476    0.0000 C   0  0
   18.3178    9.6321    0.0000 C   0  0
   17.5925   10.0476    0.0000 C   0  0
   16.8671    9.6321    0.0000 C   0  0
   16.1418   10.0476    0.0000 C   0  0
   15.4165    9.6321    0.0000 C   0  0
   14.6912   10.0476    0.0000 C   0  0
   13.9658    9.6321    0.0000 C   0  0
   13.2405   10.0476    0.0000 C   0  0
   12.5152   10.0476    0.0000 C   0  0
   11.7899    9.6321    0.0000 C   0  0
   11.0645   10.0476    0.0000 C   0  0
   10.3392    9.6321    0.0000 C   0  0
    9.6139   10.0476    0.0000 C   0  0
    8.8886    9.6321    0.0000 C   0  0
    8.1632   10.0476    0.0000 C   0  0
    7.4379    9.6321    0.0000 C   0  0
    6.7126   10.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011345

> <Synonyms>
LMGL03011345

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011345

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24037

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6307    7.3821    0.0000 C   0  0
   19.9108    6.9676    0.0000 C   0  0  1  0  0  0
   19.1912    7.3821    0.0000 C   0  0
   18.4713    6.9676    0.0000 O   0  0
   17.7518    7.3821    0.0000 C   0  0
   17.7518    8.2139    0.0000 O   0  0
   19.4948    6.2479    0.0000 O   0  0
   18.7752    5.8320    0.0000 C   0  0
   18.7752    5.0000    0.0000 O   0  0
   18.0556    6.2479    0.0000 C   0  0
   17.0321    6.9676    0.0000 C   0  0
   20.6307    8.2132    0.0000 O   0  0
   21.2183    8.8009    0.0000 C   0  0
   21.2183    9.6320    0.0000 C   0  0
   21.9381    8.3852    0.0000 O   0  0
   17.3304    5.8320    0.0000 C   0  0
   16.6051    6.2479    0.0000 C   0  0
   15.8797    5.8320    0.0000 C   0  0
   15.1544    6.2479    0.0000 C   0  0
   14.4291    5.8320    0.0000 C   0  0
   13.7038    6.2479    0.0000 C   0  0
   12.9785    6.2479    0.0000 C   0  0
   12.2532    5.8320    0.0000 C   0  0
   11.5278    6.2479    0.0000 C   0  0
   10.8025    6.2479    0.0000 C   0  0
   10.0772    5.8320    0.0000 C   0  0
    9.3519    6.2479    0.0000 C   0  0
    8.6266    6.2479    0.0000 C   0  0
    7.9013    5.8320    0.0000 C   0  0
    7.1759    6.2479    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2479    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3069    7.3821    0.0000 C   0  0
   15.5816    6.9676    0.0000 C   0  0
   14.8562    7.3821    0.0000 C   0  0
   14.1309    6.9676    0.0000 C   0  0
   13.4056    7.3821    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3821    0.0000 C   0  0
    9.0537    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1524    7.3821    0.0000 C   0  0
   20.4936   10.0475    0.0000 C   0  0
   19.7682    9.6321    0.0000 C   0  0
   19.0429   10.0475    0.0000 C   0  0
   18.3176    9.6321    0.0000 C   0  0
   17.5923   10.0475    0.0000 C   0  0
   16.8670    9.6321    0.0000 C   0  0
   16.1417   10.0475    0.0000 C   0  0
   15.4163    9.6321    0.0000 C   0  0
   14.6910   10.0475    0.0000 C   0  0
   13.9657    9.6321    0.0000 C   0  0
   13.2404   10.0475    0.0000 C   0  0
   12.5151   10.0475    0.0000 C   0  0
   11.7898    9.6321    0.0000 C   0  0
   11.0645   10.0475    0.0000 C   0  0
   10.3391    9.6321    0.0000 C   0  0
    9.6138   10.0475    0.0000 C   0  0
    8.8885    9.6321    0.0000 C   0  0
    8.1632   10.0475    0.0000 C   0  0
    7.4379    9.6321    0.0000 C   0  0
    6.7126   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011346

> <Synonyms>
LMGL03011346

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011346

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24038

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5375    7.3679    0.0000 C   0  0
   19.8219    6.9559    0.0000 C   0  0  1  0  0  0
   19.1066    7.3679    0.0000 C   0  0
   18.3911    6.9559    0.0000 O   0  0
   17.6758    7.3679    0.0000 C   0  0
   17.6758    8.1947    0.0000 O   0  0
   19.4085    6.2405    0.0000 O   0  0
   18.6931    5.8270    0.0000 C   0  0
   18.6931    5.0000    0.0000 O   0  0
   17.9778    6.2405    0.0000 C   0  0
   16.9604    6.9559    0.0000 C   0  0
   20.5375    8.1940    0.0000 O   0  0
   21.1216    8.7782    0.0000 C   0  0
   21.1216    9.6043    0.0000 C   0  0
   21.8371    8.3650    0.0000 O   0  0
   17.2569    5.8270    0.0000 C   0  0
   16.5359    6.2405    0.0000 C   0  0
   15.8149    5.8270    0.0000 C   0  0
   15.0939    6.2405    0.0000 C   0  0
   14.3729    5.8270    0.0000 C   0  0
   13.6519    6.2405    0.0000 C   0  0
   12.9309    5.8270    0.0000 C   0  0
   12.2099    6.2405    0.0000 C   0  0
   11.4889    5.8270    0.0000 C   0  0
   10.7680    5.8270    0.0000 C   0  0
   10.0470    6.2405    0.0000 C   0  0
    9.3260    5.8270    0.0000 C   0  0
    8.6050    5.8270    0.0000 C   0  0
    7.8840    6.2405    0.0000 C   0  0
    7.1630    5.8270    0.0000 C   0  0
    6.4420    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   16.2395    7.3679    0.0000 C   0  0
   15.5185    6.9559    0.0000 C   0  0
   14.7975    7.3679    0.0000 C   0  0
   14.0765    6.9559    0.0000 C   0  0
   13.3555    7.3679    0.0000 C   0  0
   12.6345    6.9559    0.0000 C   0  0
   11.9135    7.3679    0.0000 C   0  0
   11.1925    6.9559    0.0000 C   0  0
   10.4715    7.3679    0.0000 C   0  0
    9.7505    6.9559    0.0000 C   0  0
    9.0296    7.3679    0.0000 C   0  0
    8.3086    6.9559    0.0000 C   0  0
    7.5876    7.3679    0.0000 C   0  0
    6.8666    6.9559    0.0000 C   0  0
    6.1456    7.3679    0.0000 C   0  0
    5.4246    6.9559    0.0000 C   0  0
   20.4012   10.0174    0.0000 C   0  0
   19.6802    9.6044    0.0000 C   0  0
   18.9592   10.0174    0.0000 C   0  0
   18.2382    9.6044    0.0000 C   0  0
   17.5173   10.0174    0.0000 C   0  0
   16.7963    9.6044    0.0000 C   0  0
   16.0753   10.0174    0.0000 C   0  0
   15.3543    9.6044    0.0000 C   0  0
   14.6333   10.0174    0.0000 C   0  0
   13.9123    9.6044    0.0000 C   0  0
   13.1913   10.0174    0.0000 C   0  0
   12.4703   10.0174    0.0000 C   0  0
   11.7493    9.6044    0.0000 C   0  0
   11.0283   10.0174    0.0000 C   0  0
   10.3073    9.6044    0.0000 C   0  0
    9.5863   10.0174    0.0000 C   0  0
    8.8653    9.6044    0.0000 C   0  0
    8.1443   10.0174    0.0000 C   0  0
    7.4233    9.6044    0.0000 C   0  0
    6.7023   10.0174    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011347

> <Synonyms>
LMGL03011347

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011347

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24039

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5373    7.3678    0.0000 C   0  0
   19.8217    6.9559    0.0000 C   0  0  1  0  0  0
   19.1065    7.3678    0.0000 C   0  0
   18.3909    6.9559    0.0000 O   0  0
   17.6756    7.3678    0.0000 C   0  0
   17.6756    8.1947    0.0000 O   0  0
   19.4083    6.2405    0.0000 O   0  0
   18.6929    5.8270    0.0000 C   0  0
   18.6929    5.0000    0.0000 O   0  0
   17.9776    6.2405    0.0000 C   0  0
   16.9602    6.9559    0.0000 C   0  0
   20.5373    8.1940    0.0000 O   0  0
   21.1214    8.7782    0.0000 C   0  0
   21.1214    9.6043    0.0000 C   0  0
   21.8369    8.3650    0.0000 O   0  0
   17.2567    5.8270    0.0000 C   0  0
   16.5357    6.2405    0.0000 C   0  0
   15.8148    5.8270    0.0000 C   0  0
   15.0938    6.2405    0.0000 C   0  0
   14.3728    5.8270    0.0000 C   0  0
   13.6518    6.2405    0.0000 C   0  0
   12.9308    5.8270    0.0000 C   0  0
   12.2098    6.2405    0.0000 C   0  0
   11.4889    5.8270    0.0000 C   0  0
   10.7679    5.8270    0.0000 C   0  0
   10.0469    6.2405    0.0000 C   0  0
    9.3259    5.8270    0.0000 C   0  0
    8.6049    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1630    6.2405    0.0000 C   0  0
    6.4420    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.2393    7.3678    0.0000 C   0  0
   15.5184    6.9559    0.0000 C   0  0
   14.7974    7.3678    0.0000 C   0  0
   14.0764    6.9559    0.0000 C   0  0
   13.3554    7.3678    0.0000 C   0  0
   12.6344    6.9559    0.0000 C   0  0
   11.9134    7.3678    0.0000 C   0  0
   11.1925    7.3678    0.0000 C   0  0
   10.4715    6.9559    0.0000 C   0  0
    9.7505    7.3678    0.0000 C   0  0
    9.0295    6.9559    0.0000 C   0  0
    8.3085    7.3678    0.0000 C   0  0
    7.5875    6.9559    0.0000 C   0  0
    6.8665    7.3678    0.0000 C   0  0
    6.1456    6.9559    0.0000 C   0  0
    5.4246    7.3678    0.0000 C   0  0
   20.4010   10.0174    0.0000 C   0  0
   19.6800    9.6044    0.0000 C   0  0
   18.9591   10.0174    0.0000 C   0  0
   18.2381    9.6044    0.0000 C   0  0
   17.5171   10.0174    0.0000 C   0  0
   16.7961    9.6044    0.0000 C   0  0
   16.0751   10.0174    0.0000 C   0  0
   15.3541    9.6044    0.0000 C   0  0
   14.6332   10.0174    0.0000 C   0  0
   13.9122    9.6044    0.0000 C   0  0
   13.1912   10.0174    0.0000 C   0  0
   12.4702   10.0174    0.0000 C   0  0
   11.7492    9.6044    0.0000 C   0  0
   11.0282   10.0174    0.0000 C   0  0
   10.3072    9.6044    0.0000 C   0  0
    9.5863   10.0174    0.0000 C   0  0
    8.8653    9.6044    0.0000 C   0  0
    8.1443   10.0174    0.0000 C   0  0
    7.4233    9.6044    0.0000 C   0  0
    6.7023   10.0174    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011348

> <Synonyms>
LMGL03011348

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011348

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24040

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5371    7.3678    0.0000 C   0  0
   19.8215    6.9558    0.0000 C   0  0  1  0  0  0
   19.1063    7.3678    0.0000 C   0  0
   18.3907    6.9558    0.0000 O   0  0
   17.6754    7.3678    0.0000 C   0  0
   17.6754    8.1946    0.0000 O   0  0
   19.4081    6.2405    0.0000 O   0  0
   18.6927    5.8270    0.0000 C   0  0
   18.6927    5.0000    0.0000 O   0  0
   17.9774    6.2405    0.0000 C   0  0
   16.9601    6.9558    0.0000 C   0  0
   20.5371    8.1939    0.0000 O   0  0
   21.1212    8.7781    0.0000 C   0  0
   21.1212    9.6042    0.0000 C   0  0
   21.8367    8.3650    0.0000 O   0  0
   17.2566    5.8270    0.0000 C   0  0
   16.5356    6.2405    0.0000 C   0  0
   15.8146    5.8270    0.0000 C   0  0
   15.0936    6.2405    0.0000 C   0  0
   14.3727    5.8270    0.0000 C   0  0
   13.6517    6.2405    0.0000 C   0  0
   12.9307    5.8270    0.0000 C   0  0
   12.2097    6.2405    0.0000 C   0  0
   11.4888    5.8270    0.0000 C   0  0
   10.7678    6.2405    0.0000 C   0  0
   10.0468    5.8270    0.0000 C   0  0
    9.3258    6.2405    0.0000 C   0  0
    8.6049    5.8270    0.0000 C   0  0
    7.8839    6.2405    0.0000 C   0  0
    7.1629    5.8270    0.0000 C   0  0
    6.4419    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   16.2392    7.3678    0.0000 C   0  0
   15.5182    6.9558    0.0000 C   0  0
   14.7972    7.3678    0.0000 C   0  0
   14.0763    6.9558    0.0000 C   0  0
   13.3553    7.3678    0.0000 C   0  0
   12.6343    6.9558    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1924    7.3678    0.0000 C   0  0
   10.4714    6.9558    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0294    7.3678    0.0000 C   0  0
    8.3085    6.9558    0.0000 C   0  0
    7.5875    7.3678    0.0000 C   0  0
    6.8665    6.9558    0.0000 C   0  0
    6.1455    7.3678    0.0000 C   0  0
    5.4246    6.9558    0.0000 C   0  0
   20.4008   10.0173    0.0000 C   0  0
   19.6798    9.6043    0.0000 C   0  0
   18.9589   10.0173    0.0000 C   0  0
   18.2379    9.6043    0.0000 C   0  0
   17.5169   10.0173    0.0000 C   0  0
   16.7959    9.6043    0.0000 C   0  0
   16.0750   10.0173    0.0000 C   0  0
   15.3540    9.6043    0.0000 C   0  0
   14.6330   10.0173    0.0000 C   0  0
   13.9121    9.6043    0.0000 C   0  0
   13.1911   10.0173    0.0000 C   0  0
   12.4701   10.0173    0.0000 C   0  0
   11.7491    9.6043    0.0000 C   0  0
   11.0282   10.0173    0.0000 C   0  0
   10.3072    9.6043    0.0000 C   0  0
    9.5862   10.0173    0.0000 C   0  0
    8.8652    9.6043    0.0000 C   0  0
    8.1443   10.0173    0.0000 C   0  0
    7.4233    9.6043    0.0000 C   0  0
    6.7023   10.0173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011349

> <Synonyms>
LMGL03011349

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011349

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24041

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1437    7.3727    0.0000 C   0  0
   19.4267    6.9599    0.0000 C   0  0  1  0  0  0
   18.7099    7.3727    0.0000 C   0  0
   17.9929    6.9599    0.0000 O   0  0
   17.2761    7.3727    0.0000 C   0  0
   17.2761    8.2012    0.0000 O   0  0
   19.0124    6.2430    0.0000 O   0  0
   18.2955    5.8287    0.0000 C   0  0
   18.2955    5.0000    0.0000 O   0  0
   17.5788    6.2430    0.0000 C   0  0
   16.5593    6.9599    0.0000 C   0  0
   20.1437    8.2005    0.0000 O   0  0
   20.7290    8.7859    0.0000 C   0  0
   20.7290    9.6137    0.0000 C   0  0
   21.4460    8.3719    0.0000 O   0  0
   16.8564    5.8287    0.0000 C   0  0
   16.1339    6.2430    0.0000 C   0  0
   15.4115    5.8287    0.0000 C   0  0
   14.6890    6.2430    0.0000 C   0  0
   13.9666    5.8287    0.0000 C   0  0
   13.2441    6.2430    0.0000 C   0  0
   12.5216    5.8287    0.0000 C   0  0
   11.7992    6.2430    0.0000 C   0  0
   11.0767    5.8287    0.0000 C   0  0
   10.3542    6.2430    0.0000 C   0  0
    9.6318    5.8287    0.0000 C   0  0
    8.9093    6.2430    0.0000 C   0  0
    8.1869    5.8287    0.0000 C   0  0
    7.4644    6.2430    0.0000 C   0  0
    6.7419    5.8287    0.0000 C   0  0
    6.0195    6.2430    0.0000 C   0  0
    5.2970    5.8287    0.0000 C   0  0
   15.8369    7.3727    0.0000 C   0  0
   15.1145    6.9599    0.0000 C   0  0
   14.3920    7.3727    0.0000 C   0  0
   13.6695    6.9599    0.0000 C   0  0
   12.9471    7.3727    0.0000 C   0  0
   12.2246    6.9599    0.0000 C   0  0
   11.5022    7.3727    0.0000 C   0  0
   10.7797    7.3727    0.0000 C   0  0
   10.0572    6.9599    0.0000 C   0  0
    9.3348    7.3727    0.0000 C   0  0
    8.6123    7.3727    0.0000 C   0  0
    7.8899    6.9599    0.0000 C   0  0
    7.1674    7.3727    0.0000 C   0  0
    6.4449    7.3727    0.0000 C   0  0
    5.7225    6.9599    0.0000 C   0  0
    5.0000    7.3727    0.0000 C   0  0
   20.0072   10.0276    0.0000 C   0  0
   19.2847    9.6138    0.0000 C   0  0
   18.5622   10.0276    0.0000 C   0  0
   17.8398    9.6138    0.0000 C   0  0
   17.1173   10.0276    0.0000 C   0  0
   16.3948    9.6138    0.0000 C   0  0
   15.6724   10.0276    0.0000 C   0  0
   14.9499    9.6138    0.0000 C   0  0
   14.2275   10.0276    0.0000 C   0  0
   13.5050    9.6138    0.0000 C   0  0
   12.7825   10.0276    0.0000 C   0  0
   12.0601   10.0276    0.0000 C   0  0
   11.3376    9.6138    0.0000 C   0  0
   10.6151   10.0276    0.0000 C   0  0
    9.8927    9.6138    0.0000 C   0  0
    9.1702   10.0276    0.0000 C   0  0
    8.4478    9.6138    0.0000 C   0  0
    7.7253   10.0276    0.0000 C   0  0
    7.0028    9.6138    0.0000 C   0  0
    6.2804   10.0276    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011350

> <Synonyms>
LMGL03011350

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011350

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24042

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2597    7.3680    0.0000 C   0  0
   20.5441    6.9560    0.0000 C   0  0  1  0  0  0
   19.8287    7.3680    0.0000 C   0  0
   19.1131    6.9560    0.0000 O   0  0
   18.3978    7.3680    0.0000 C   0  0
   18.3978    8.1949    0.0000 O   0  0
   20.1306    6.2406    0.0000 O   0  0
   19.4151    5.8271    0.0000 C   0  0
   19.4151    5.0000    0.0000 O   0  0
   18.6998    6.2406    0.0000 C   0  0
   17.6823    6.9560    0.0000 C   0  0
   21.2597    8.1942    0.0000 O   0  0
   21.8439    8.7785    0.0000 C   0  0
   21.8439    9.6047    0.0000 C   0  0
   22.5594    8.3653    0.0000 O   0  0
   17.9788    5.8271    0.0000 C   0  0
   17.2578    6.2406    0.0000 C   0  0
   16.5368    5.8271    0.0000 C   0  0
   15.8157    6.2406    0.0000 C   0  0
   15.0947    5.8271    0.0000 C   0  0
   14.3736    6.2406    0.0000 C   0  0
   13.6526    5.8271    0.0000 C   0  0
   12.9315    6.2406    0.0000 C   0  0
   12.2105    5.8271    0.0000 C   0  0
   11.4894    6.2406    0.0000 C   0  0
   10.7684    5.8271    0.0000 C   0  0
   10.0473    6.2406    0.0000 C   0  0
    9.3263    5.8271    0.0000 C   0  0
    8.6052    6.2406    0.0000 C   0  0
    7.8842    5.8271    0.0000 C   0  0
    7.1631    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7210    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.9614    7.3680    0.0000 C   0  0
   16.2403    6.9560    0.0000 C   0  0
   15.5193    7.3680    0.0000 C   0  0
   14.7982    6.9560    0.0000 C   0  0
   14.0772    7.3680    0.0000 C   0  0
   13.3561    6.9560    0.0000 C   0  0
   12.6351    7.3680    0.0000 C   0  0
   11.9140    6.9560    0.0000 C   0  0
   11.1930    7.3680    0.0000 C   0  0
   10.4719    6.9560    0.0000 C   0  0
    9.7509    7.3680    0.0000 C   0  0
    9.0299    6.9560    0.0000 C   0  0
    8.3088    7.3680    0.0000 C   0  0
    7.5878    6.9560    0.0000 C   0  0
   21.1234   10.0178    0.0000 C   0  0
   20.4024    9.6048    0.0000 C   0  0
   19.6813   10.0178    0.0000 C   0  0
   18.9603    9.6048    0.0000 C   0  0
   18.2392   10.0178    0.0000 C   0  0
   17.5182    9.6048    0.0000 C   0  0
   16.7971   10.0178    0.0000 C   0  0
   16.0761    9.6048    0.0000 C   0  0
   15.3550    9.6048    0.0000 C   0  0
   14.6340   10.0178    0.0000 C   0  0
   13.9129    9.6048    0.0000 C   0  0
   13.1919    9.6048    0.0000 C   0  0
   12.4708   10.0178    0.0000 C   0  0
   11.7498    9.6048    0.0000 C   0  0
   11.0288    9.6048    0.0000 C   0  0
   10.3077   10.0178    0.0000 C   0  0
    9.5867    9.6048    0.0000 C   0  0
    8.8656   10.0178    0.0000 C   0  0
    8.1446    9.6048    0.0000 C   0  0
    7.4235   10.0178    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011351

> <Synonyms>
LMGL03011351

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011351

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24043

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7283    7.3969    0.0000 C   0  0
   20.0039    6.9799    0.0000 C   0  0  1  0  0  0
   19.2798    7.3969    0.0000 C   0  0
   18.5555    6.9799    0.0000 O   0  0
   17.8314    7.3969    0.0000 C   0  0
   17.8314    8.2339    0.0000 O   0  0
   19.5854    6.2557    0.0000 O   0  0
   18.8612    5.8372    0.0000 C   0  0
   18.8612    5.0000    0.0000 O   0  0
   18.1371    6.2557    0.0000 C   0  0
   17.1072    6.9799    0.0000 C   0  0
   20.7283    8.2332    0.0000 O   0  0
   21.3196    8.8246    0.0000 C   0  0
   21.3196    9.6609    0.0000 C   0  0
   22.0438    8.4064    0.0000 O   0  0
   17.4074    5.8372    0.0000 C   0  0
   16.6775    6.2557    0.0000 C   0  0
   15.9477    5.8372    0.0000 C   0  0
   15.2178    5.8372    0.0000 C   0  0
   14.4880    6.2557    0.0000 C   0  0
   13.7581    5.8372    0.0000 C   0  0
   13.0283    5.8372    0.0000 C   0  0
   12.2985    6.2557    0.0000 C   0  0
   11.5686    5.8372    0.0000 C   0  0
   10.8388    5.8372    0.0000 C   0  0
   10.1089    6.2557    0.0000 C   0  0
    9.3791    5.8372    0.0000 C   0  0
    8.6492    5.8372    0.0000 C   0  0
    7.9194    6.2557    0.0000 C   0  0
    7.1895    5.8372    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7298    6.2557    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3775    7.3969    0.0000 C   0  0
   15.6476    6.9799    0.0000 C   0  0
   14.9178    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4581    7.3969    0.0000 C   0  0
   12.7283    6.9799    0.0000 C   0  0
   11.9984    7.3969    0.0000 C   0  0
   11.2686    7.3969    0.0000 C   0  0
   10.5387    6.9799    0.0000 C   0  0
    9.8089    7.3969    0.0000 C   0  0
    9.0790    6.9799    0.0000 C   0  0
    8.3492    7.3969    0.0000 C   0  0
    7.6193    6.9799    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
   20.5903   10.0790    0.0000 C   0  0
   19.8605    9.6610    0.0000 C   0  0
   19.1306   10.0790    0.0000 C   0  0
   18.4008    9.6610    0.0000 C   0  0
   17.6709   10.0790    0.0000 C   0  0
   16.9411    9.6610    0.0000 C   0  0
   16.2112   10.0790    0.0000 C   0  0
   15.4814    9.6610    0.0000 C   0  0
   14.7515    9.6610    0.0000 C   0  0
   14.0217   10.0790    0.0000 C   0  0
   13.2919    9.6610    0.0000 C   0  0
   12.5620    9.6610    0.0000 C   0  0
   11.8322   10.0790    0.0000 C   0  0
   11.1023    9.6610    0.0000 C   0  0
   10.3725    9.6610    0.0000 C   0  0
    9.6426   10.0790    0.0000 C   0  0
    8.9128    9.6610    0.0000 C   0  0
    8.1829   10.0790    0.0000 C   0  0
    7.4531    9.6610    0.0000 C   0  0
    6.7232   10.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011352

> <Synonyms>
LMGL03011352

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011352

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24044

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6619    7.3868    0.0000 C   0  0
   19.9406    6.9716    0.0000 C   0  0  1  0  0  0
   19.2196    7.3868    0.0000 C   0  0
   18.4982    6.9716    0.0000 O   0  0
   17.7772    7.3868    0.0000 C   0  0
   17.7772    8.2203    0.0000 O   0  0
   19.5238    6.2504    0.0000 O   0  0
   18.8027    5.8337    0.0000 C   0  0
   18.8027    5.0000    0.0000 O   0  0
   18.0817    6.2504    0.0000 C   0  0
   17.0561    6.9716    0.0000 C   0  0
   20.6619    8.2196    0.0000 O   0  0
   21.2507    8.8084    0.0000 C   0  0
   21.2507    9.6412    0.0000 C   0  0
   21.9719    8.3920    0.0000 O   0  0
   17.3550    5.8337    0.0000 C   0  0
   16.6282    6.2504    0.0000 C   0  0
   15.9015    5.8337    0.0000 C   0  0
   15.1747    5.8337    0.0000 C   0  0
   14.4479    6.2504    0.0000 C   0  0
   13.7212    5.8337    0.0000 C   0  0
   12.9944    5.8337    0.0000 C   0  0
   12.2676    6.2504    0.0000 C   0  0
   11.5409    5.8337    0.0000 C   0  0
   10.8141    5.8337    0.0000 C   0  0
   10.0874    6.2504    0.0000 C   0  0
    9.3606    5.8337    0.0000 C   0  0
    8.6338    5.8337    0.0000 C   0  0
    7.9071    6.2504    0.0000 C   0  0
    7.1803    5.8337    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7268    5.8337    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3295    7.3868    0.0000 C   0  0
   15.6027    6.9716    0.0000 C   0  0
   14.8759    7.3868    0.0000 C   0  0
   14.1492    6.9716    0.0000 C   0  0
   13.4224    7.3868    0.0000 C   0  0
   12.6956    6.9716    0.0000 C   0  0
   11.9689    7.3868    0.0000 C   0  0
   11.2421    6.9716    0.0000 C   0  0
   10.5153    7.3868    0.0000 C   0  0
    9.7886    6.9716    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3350    6.9716    0.0000 C   0  0
    7.6083    7.3868    0.0000 C   0  0
    6.8815    6.9716    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5245   10.0576    0.0000 C   0  0
   19.7977    9.6413    0.0000 C   0  0
   19.0710   10.0576    0.0000 C   0  0
   18.3442    9.6413    0.0000 C   0  0
   17.6174   10.0576    0.0000 C   0  0
   16.8907    9.6413    0.0000 C   0  0
   16.1639   10.0576    0.0000 C   0  0
   15.4371    9.6413    0.0000 C   0  0
   14.7104    9.6413    0.0000 C   0  0
   13.9836   10.0576    0.0000 C   0  0
   13.2569    9.6413    0.0000 C   0  0
   12.5301    9.6413    0.0000 C   0  0
   11.8033   10.0576    0.0000 C   0  0
   11.0766    9.6413    0.0000 C   0  0
   10.3498    9.6413    0.0000 C   0  0
    9.6230   10.0576    0.0000 C   0  0
    8.8963    9.6413    0.0000 C   0  0
    8.1695   10.0576    0.0000 C   0  0
    7.4427    9.6413    0.0000 C   0  0
    6.7160   10.0576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011353

> <Synonyms>
LMGL03011353

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011353

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24045

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6617    7.3868    0.0000 C   0  0
   19.9404    6.9715    0.0000 C   0  0  1  0  0  0
   19.2194    7.3868    0.0000 C   0  0
   18.4981    6.9715    0.0000 O   0  0
   17.7771    7.3868    0.0000 C   0  0
   17.7771    8.2202    0.0000 O   0  0
   19.5236    6.2504    0.0000 O   0  0
   18.8025    5.8336    0.0000 C   0  0
   18.8025    5.0000    0.0000 O   0  0
   18.0815    6.2504    0.0000 C   0  0
   17.0560    6.9715    0.0000 C   0  0
   20.6617    8.2195    0.0000 O   0  0
   21.2504    8.8084    0.0000 C   0  0
   21.2504    9.6411    0.0000 C   0  0
   21.9716    8.3919    0.0000 O   0  0
   17.3548    5.8336    0.0000 C   0  0
   16.6281    6.2504    0.0000 C   0  0
   15.9013    5.8336    0.0000 C   0  0
   15.1746    6.2504    0.0000 C   0  0
   14.4478    5.8336    0.0000 C   0  0
   13.7211    6.2504    0.0000 C   0  0
   12.9943    6.2504    0.0000 C   0  0
   12.2676    5.8336    0.0000 C   0  0
   11.5408    6.2504    0.0000 C   0  0
   10.8140    6.2504    0.0000 C   0  0
   10.0873    5.8336    0.0000 C   0  0
    9.3605    6.2504    0.0000 C   0  0
    8.6338    6.2504    0.0000 C   0  0
    7.9070    5.8336    0.0000 C   0  0
    7.1803    6.2504    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   16.3293    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8758    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4223    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5153    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0618    6.9715    0.0000 C   0  0
    8.3350    7.3868    0.0000 C   0  0
    7.6082    6.9715    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
   20.5243   10.0575    0.0000 C   0  0
   19.7975    9.6412    0.0000 C   0  0
   19.0708   10.0575    0.0000 C   0  0
   18.3440    9.6412    0.0000 C   0  0
   17.6173   10.0575    0.0000 C   0  0
   16.8905    9.6412    0.0000 C   0  0
   16.1638   10.0575    0.0000 C   0  0
   15.4370    9.6412    0.0000 C   0  0
   14.7103    9.6412    0.0000 C   0  0
   13.9835   10.0575    0.0000 C   0  0
   13.2567    9.6412    0.0000 C   0  0
   12.5300    9.6412    0.0000 C   0  0
   11.8032   10.0575    0.0000 C   0  0
   11.0765    9.6412    0.0000 C   0  0
   10.3497    9.6412    0.0000 C   0  0
    9.6230   10.0575    0.0000 C   0  0
    8.8962    9.6412    0.0000 C   0  0
    8.1695   10.0575    0.0000 C   0  0
    7.4427    9.6412    0.0000 C   0  0
    6.7159   10.0575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011354

> <Synonyms>
LMGL03011354

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011354

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24046

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6615    7.3868    0.0000 C   0  0
   19.9402    6.9715    0.0000 C   0  0  1  0  0  0
   19.2192    7.3868    0.0000 C   0  0
   18.4979    6.9715    0.0000 O   0  0
   17.7769    7.3868    0.0000 C   0  0
   17.7769    8.2202    0.0000 O   0  0
   19.5234    6.2504    0.0000 O   0  0
   18.8023    5.8336    0.0000 C   0  0
   18.8023    5.0000    0.0000 O   0  0
   18.0813    6.2504    0.0000 C   0  0
   17.0558    6.9715    0.0000 C   0  0
   20.6615    8.2195    0.0000 O   0  0
   21.2502    8.8083    0.0000 C   0  0
   21.2502    9.6411    0.0000 C   0  0
   21.9714    8.3919    0.0000 O   0  0
   17.3547    5.8336    0.0000 C   0  0
   16.6279    6.2504    0.0000 C   0  0
   15.9012    5.8336    0.0000 C   0  0
   15.1744    6.2504    0.0000 C   0  0
   14.4477    5.8336    0.0000 C   0  0
   13.7209    6.2504    0.0000 C   0  0
   12.9942    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5407    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0872    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6337    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1802    5.8336    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7267    5.8336    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3292    7.3868    0.0000 C   0  0
   15.6024    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1489    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6954    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2419    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7884    7.3868    0.0000 C   0  0
    9.0617    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6082    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5241   10.0574    0.0000 C   0  0
   19.7973    9.6412    0.0000 C   0  0
   19.0706   10.0574    0.0000 C   0  0
   18.3439    9.6412    0.0000 C   0  0
   17.6171   10.0574    0.0000 C   0  0
   16.8904    9.6412    0.0000 C   0  0
   16.1636   10.0574    0.0000 C   0  0
   15.4369    9.6412    0.0000 C   0  0
   14.7101    9.6412    0.0000 C   0  0
   13.9834   10.0574    0.0000 C   0  0
   13.2566    9.6412    0.0000 C   0  0
   12.5299    9.6412    0.0000 C   0  0
   11.8031   10.0574    0.0000 C   0  0
   11.0764    9.6412    0.0000 C   0  0
   10.3497    9.6412    0.0000 C   0  0
    9.6229   10.0574    0.0000 C   0  0
    8.8962    9.6412    0.0000 C   0  0
    8.1694   10.0574    0.0000 C   0  0
    7.4427    9.6412    0.0000 C   0  0
    6.7159   10.0574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011355

> <Synonyms>
LMGL03011355

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011355

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24047

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5675    7.3724    0.0000 C   0  0
   19.8505    6.9597    0.0000 C   0  0  1  0  0  0
   19.1339    7.3724    0.0000 C   0  0
   18.4169    6.9597    0.0000 O   0  0
   17.7002    7.3724    0.0000 C   0  0
   17.7002    8.2009    0.0000 O   0  0
   19.4363    6.2429    0.0000 O   0  0
   18.7195    5.8286    0.0000 C   0  0
   18.7195    5.0000    0.0000 O   0  0
   18.0028    6.2429    0.0000 C   0  0
   16.9835    6.9597    0.0000 C   0  0
   20.5675    8.2002    0.0000 O   0  0
   21.1527    8.7855    0.0000 C   0  0
   21.1527    9.6132    0.0000 C   0  0
   21.8696    8.3715    0.0000 O   0  0
   17.2805    5.8286    0.0000 C   0  0
   16.5582    6.2429    0.0000 C   0  0
   15.8358    5.8286    0.0000 C   0  0
   15.1134    6.2429    0.0000 C   0  0
   14.3910    5.8286    0.0000 C   0  0
   13.6686    6.2429    0.0000 C   0  0
   12.9462    5.8286    0.0000 C   0  0
   12.2239    6.2429    0.0000 C   0  0
   11.5015    5.8286    0.0000 C   0  0
   10.7791    5.8286    0.0000 C   0  0
   10.0567    6.2429    0.0000 C   0  0
    9.3343    5.8286    0.0000 C   0  0
    8.6119    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1672    6.2429    0.0000 C   0  0
    6.4448    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.2612    7.3724    0.0000 C   0  0
   15.5388    6.9597    0.0000 C   0  0
   14.8164    7.3724    0.0000 C   0  0
   14.0940    6.9597    0.0000 C   0  0
   13.3716    7.3724    0.0000 C   0  0
   12.6493    6.9597    0.0000 C   0  0
   11.9269    7.3724    0.0000 C   0  0
   11.2045    6.9597    0.0000 C   0  0
   10.4821    7.3724    0.0000 C   0  0
    9.7597    6.9597    0.0000 C   0  0
    9.0373    7.3724    0.0000 C   0  0
    8.3149    6.9597    0.0000 C   0  0
    7.5926    7.3724    0.0000 C   0  0
    6.8702    6.9597    0.0000 C   0  0
    6.1478    7.3724    0.0000 C   0  0
    5.4254    6.9597    0.0000 C   0  0
   20.4310   10.0271    0.0000 C   0  0
   19.7086    9.6133    0.0000 C   0  0
   18.9862   10.0271    0.0000 C   0  0
   18.2638    9.6133    0.0000 C   0  0
   17.5414   10.0271    0.0000 C   0  0
   16.8190    9.6133    0.0000 C   0  0
   16.0966   10.0271    0.0000 C   0  0
   15.3743    9.6133    0.0000 C   0  0
   14.6519    9.6133    0.0000 C   0  0
   13.9295   10.0271    0.0000 C   0  0
   13.2071    9.6133    0.0000 C   0  0
   12.4847    9.6133    0.0000 C   0  0
   11.7623   10.0271    0.0000 C   0  0
   11.0399    9.6133    0.0000 C   0  0
   10.3176    9.6133    0.0000 C   0  0
    9.5952   10.0271    0.0000 C   0  0
    8.8728    9.6133    0.0000 C   0  0
    8.1504   10.0271    0.0000 C   0  0
    7.4280    9.6133    0.0000 C   0  0
    6.7056   10.0271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011356

> <Synonyms>
LMGL03011356

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011356

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24048

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5673    7.3724    0.0000 C   0  0
   19.8503    6.9596    0.0000 C   0  0  1  0  0  0
   19.1337    7.3724    0.0000 C   0  0
   18.4167    6.9596    0.0000 O   0  0
   17.7001    7.3724    0.0000 C   0  0
   17.7001    8.2008    0.0000 O   0  0
   19.4361    6.2429    0.0000 O   0  0
   18.7193    5.8286    0.0000 C   0  0
   18.7193    5.0000    0.0000 O   0  0
   18.0027    6.2429    0.0000 C   0  0
   16.9833    6.9596    0.0000 C   0  0
   20.5673    8.2001    0.0000 O   0  0
   21.1525    8.7854    0.0000 C   0  0
   21.1525    9.6132    0.0000 C   0  0
   21.8694    8.3715    0.0000 O   0  0
   17.2804    5.8286    0.0000 C   0  0
   16.5580    6.2429    0.0000 C   0  0
   15.8356    5.8286    0.0000 C   0  0
   15.1133    6.2429    0.0000 C   0  0
   14.3909    5.8286    0.0000 C   0  0
   13.6685    6.2429    0.0000 C   0  0
   12.9461    5.8286    0.0000 C   0  0
   12.2238    6.2429    0.0000 C   0  0
   11.5014    5.8286    0.0000 C   0  0
   10.7790    6.2429    0.0000 C   0  0
   10.0566    5.8286    0.0000 C   0  0
    9.3343    6.2429    0.0000 C   0  0
    8.6119    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4448    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2610    7.3724    0.0000 C   0  0
   15.5387    6.9596    0.0000 C   0  0
   14.8163    7.3724    0.0000 C   0  0
   14.0939    6.9596    0.0000 C   0  0
   13.3715    7.3724    0.0000 C   0  0
   12.6492    6.9596    0.0000 C   0  0
   11.9268    7.3724    0.0000 C   0  0
   11.2044    7.3724    0.0000 C   0  0
   10.4820    6.9596    0.0000 C   0  0
    9.7597    7.3724    0.0000 C   0  0
    9.0373    6.9596    0.0000 C   0  0
    8.3149    7.3724    0.0000 C   0  0
    7.5925    6.9596    0.0000 C   0  0
    6.8702    7.3724    0.0000 C   0  0
    6.1478    6.9596    0.0000 C   0  0
    5.4254    7.3724    0.0000 C   0  0
   20.4307   10.0270    0.0000 C   0  0
   19.7084    9.6133    0.0000 C   0  0
   18.9860   10.0270    0.0000 C   0  0
   18.2636    9.6133    0.0000 C   0  0
   17.5412   10.0270    0.0000 C   0  0
   16.8189    9.6133    0.0000 C   0  0
   16.0965   10.0270    0.0000 C   0  0
   15.3741    9.6133    0.0000 C   0  0
   14.6517    9.6133    0.0000 C   0  0
   13.9294   10.0270    0.0000 C   0  0
   13.2070    9.6133    0.0000 C   0  0
   12.4846    9.6133    0.0000 C   0  0
   11.7622   10.0270    0.0000 C   0  0
   11.0399    9.6133    0.0000 C   0  0
   10.3175    9.6133    0.0000 C   0  0
    9.5951   10.0270    0.0000 C   0  0
    8.8727    9.6133    0.0000 C   0  0
    8.1504   10.0270    0.0000 C   0  0
    7.4280    9.6133    0.0000 C   0  0
    6.7056   10.0270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011357

> <Synonyms>
LMGL03011357

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011357

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24049

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1736    7.3774    0.0000 C   0  0
   19.4552    6.9638    0.0000 C   0  0  1  0  0  0
   18.7370    7.3774    0.0000 C   0  0
   18.0186    6.9638    0.0000 O   0  0
   17.3004    7.3774    0.0000 C   0  0
   17.3004    8.2075    0.0000 O   0  0
   19.0400    6.2455    0.0000 O   0  0
   18.3218    5.8304    0.0000 C   0  0
   18.3218    5.0000    0.0000 O   0  0
   17.6036    6.2455    0.0000 C   0  0
   16.5821    6.9638    0.0000 C   0  0
   20.1736    8.2068    0.0000 O   0  0
   20.7601    8.7934    0.0000 C   0  0
   20.7601    9.6228    0.0000 C   0  0
   21.4784    8.3786    0.0000 O   0  0
   16.8798    5.8304    0.0000 C   0  0
   16.1559    6.2455    0.0000 C   0  0
   15.4321    5.8304    0.0000 C   0  0
   14.7082    6.2455    0.0000 C   0  0
   13.9843    5.8304    0.0000 C   0  0
   13.2604    6.2455    0.0000 C   0  0
   12.5365    5.8304    0.0000 C   0  0
   11.8126    6.2455    0.0000 C   0  0
   11.0887    5.8304    0.0000 C   0  0
   10.3648    6.2455    0.0000 C   0  0
    9.6409    5.8304    0.0000 C   0  0
    8.9170    6.2455    0.0000 C   0  0
    8.1932    5.8304    0.0000 C   0  0
    7.4693    6.2455    0.0000 C   0  0
    6.7454    5.8304    0.0000 C   0  0
    6.0215    6.2455    0.0000 C   0  0
    5.2976    5.8304    0.0000 C   0  0
   15.8583    7.3774    0.0000 C   0  0
   15.1345    6.9638    0.0000 C   0  0
   14.4106    7.3774    0.0000 C   0  0
   13.6867    6.9638    0.0000 C   0  0
   12.9628    7.3774    0.0000 C   0  0
   12.2389    6.9638    0.0000 C   0  0
   11.5150    7.3774    0.0000 C   0  0
   10.7911    7.3774    0.0000 C   0  0
   10.0672    6.9638    0.0000 C   0  0
    9.3433    7.3774    0.0000 C   0  0
    8.6194    7.3774    0.0000 C   0  0
    7.8956    6.9638    0.0000 C   0  0
    7.1717    7.3774    0.0000 C   0  0
    6.4478    6.9638    0.0000 C   0  0
    5.7239    7.3774    0.0000 C   0  0
    5.0000    6.9638    0.0000 C   0  0
   20.0368   10.0376    0.0000 C   0  0
   19.3129    9.6229    0.0000 C   0  0
   18.5890   10.0376    0.0000 C   0  0
   17.8651    9.6229    0.0000 C   0  0
   17.1412   10.0376    0.0000 C   0  0
   16.4174    9.6229    0.0000 C   0  0
   15.6935   10.0376    0.0000 C   0  0
   14.9696    9.6229    0.0000 C   0  0
   14.2457    9.6229    0.0000 C   0  0
   13.5218   10.0376    0.0000 C   0  0
   12.7979    9.6229    0.0000 C   0  0
   12.0740    9.6229    0.0000 C   0  0
   11.3501   10.0376    0.0000 C   0  0
   10.6262    9.6229    0.0000 C   0  0
    9.9023    9.6229    0.0000 C   0  0
    9.1785   10.0376    0.0000 C   0  0
    8.4546    9.6229    0.0000 C   0  0
    7.7307   10.0376    0.0000 C   0  0
    7.0068    9.6229    0.0000 C   0  0
    6.2829   10.0376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011358

> <Synonyms>
LMGL03011358

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011358

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24050

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2985    7.3969    0.0000 C   0  0
   19.5741    6.9799    0.0000 C   0  0  1  0  0  0
   18.8500    7.3969    0.0000 C   0  0
   18.1257    6.9799    0.0000 O   0  0
   17.4016    7.3969    0.0000 C   0  0
   17.4016    8.2339    0.0000 O   0  0
   19.1556    6.2557    0.0000 O   0  0
   18.4314    5.8372    0.0000 C   0  0
   18.4314    5.0000    0.0000 O   0  0
   17.7073    6.2557    0.0000 C   0  0
   16.6774    6.9799    0.0000 C   0  0
   20.2985    8.2332    0.0000 O   0  0
   20.8898    8.8246    0.0000 C   0  0
   20.8898    9.6609    0.0000 C   0  0
   21.6140    8.4064    0.0000 O   0  0
   16.9776    5.8372    0.0000 C   0  0
   16.2477    6.2557    0.0000 C   0  0
   15.5179    5.8372    0.0000 C   0  0
   14.7880    6.2557    0.0000 C   0  0
   14.0582    5.8372    0.0000 C   0  0
   13.3284    6.2557    0.0000 C   0  0
   12.5985    5.8372    0.0000 C   0  0
   11.8687    5.8372    0.0000 C   0  0
   11.1388    6.2557    0.0000 C   0  0
   10.4090    5.8372    0.0000 C   0  0
    9.6791    5.8372    0.0000 C   0  0
    8.9493    6.2557    0.0000 C   0  0
    8.2194    5.8372    0.0000 C   0  0
    7.4896    5.8372    0.0000 C   0  0
    6.7597    6.2557    0.0000 C   0  0
    6.0299    5.8372    0.0000 C   0  0
   15.9477    7.3969    0.0000 C   0  0
   15.2178    6.9799    0.0000 C   0  0
   14.4880    7.3969    0.0000 C   0  0
   13.7581    6.9799    0.0000 C   0  0
   13.0283    7.3969    0.0000 C   0  0
   12.2985    6.9799    0.0000 C   0  0
   11.5686    7.3969    0.0000 C   0  0
   10.8388    7.3969    0.0000 C   0  0
   10.1089    6.9799    0.0000 C   0  0
    9.3791    7.3969    0.0000 C   0  0
    8.6492    7.3969    0.0000 C   0  0
    7.9194    6.9799    0.0000 C   0  0
    7.1895    7.3969    0.0000 C   0  0
    6.4597    7.3969    0.0000 C   0  0
    5.7298    6.9799    0.0000 C   0  0
    5.0000    7.3969    0.0000 C   0  0
   20.1605   10.0790    0.0000 C   0  0
   19.4307    9.6610    0.0000 C   0  0
   18.7008   10.0790    0.0000 C   0  0
   17.9710    9.6610    0.0000 C   0  0
   17.2411   10.0790    0.0000 C   0  0
   16.5113    9.6610    0.0000 C   0  0
   15.7814   10.0790    0.0000 C   0  0
   15.0516    9.6610    0.0000 C   0  0
   14.3218    9.6610    0.0000 C   0  0
   13.5919   10.0790    0.0000 C   0  0
   12.8621    9.6610    0.0000 C   0  0
   12.1322    9.6610    0.0000 C   0  0
   11.4024   10.0790    0.0000 C   0  0
   10.6725    9.6610    0.0000 C   0  0
    9.9427    9.6610    0.0000 C   0  0
    9.2128   10.0790    0.0000 C   0  0
    8.4830    9.6610    0.0000 C   0  0
    7.7531   10.0790    0.0000 C   0  0
    7.0233    9.6610    0.0000 C   0  0
    6.2934   10.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011359

> <Synonyms>
LMGL03011359

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011359

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24051

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6654    7.3873    0.0000 C   0  0
   19.9439    6.9720    0.0000 C   0  0  1  0  0  0
   19.2227    7.3873    0.0000 C   0  0
   18.5012    6.9720    0.0000 O   0  0
   17.7801    7.3873    0.0000 C   0  0
   17.7801    8.2210    0.0000 O   0  0
   19.5270    6.2507    0.0000 O   0  0
   18.8057    5.8338    0.0000 C   0  0
   18.8057    5.0000    0.0000 O   0  0
   18.0846    6.2507    0.0000 C   0  0
   17.0588    6.9720    0.0000 C   0  0
   20.6654    8.2203    0.0000 O   0  0
   21.2543    8.8093    0.0000 C   0  0
   21.2543    9.6422    0.0000 C   0  0
   21.9756    8.3927    0.0000 O   0  0
   17.3577    5.8338    0.0000 C   0  0
   16.6308    6.2507    0.0000 C   0  0
   15.9039    5.8338    0.0000 C   0  0
   15.1770    5.8338    0.0000 C   0  0
   14.4500    6.2507    0.0000 C   0  0
   13.7231    5.8338    0.0000 C   0  0
   12.9962    5.8338    0.0000 C   0  0
   12.2693    6.2507    0.0000 C   0  0
   11.5423    5.8338    0.0000 C   0  0
   10.8154    5.8338    0.0000 C   0  0
   10.0885    6.2507    0.0000 C   0  0
    9.3616    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1808    5.8338    0.0000 C   0  0
    6.4539    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   16.3320    7.3873    0.0000 C   0  0
   15.6050    6.9720    0.0000 C   0  0
   14.8781    7.3873    0.0000 C   0  0
   14.1512    6.9720    0.0000 C   0  0
   13.4243    7.3873    0.0000 C   0  0
   12.6973    6.9720    0.0000 C   0  0
   11.9704    7.3873    0.0000 C   0  0
   11.2435    6.9720    0.0000 C   0  0
   10.5166    7.3873    0.0000 C   0  0
    9.7896    6.9720    0.0000 C   0  0
    9.0627    7.3873    0.0000 C   0  0
    8.3358    6.9720    0.0000 C   0  0
    7.6089    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
   20.5280   10.0587    0.0000 C   0  0
   19.8010    9.6423    0.0000 C   0  0
   19.0741   10.0587    0.0000 C   0  0
   18.3472    9.6423    0.0000 C   0  0
   17.6202   10.0587    0.0000 C   0  0
   16.8933    9.6423    0.0000 C   0  0
   16.1664   10.0587    0.0000 C   0  0
   15.4395    9.6423    0.0000 C   0  0
   14.7125   10.0587    0.0000 C   0  0
   13.9856    9.6423    0.0000 C   0  0
   13.2587   10.0587    0.0000 C   0  0
   12.5318   10.0587    0.0000 C   0  0
   11.8048    9.6423    0.0000 C   0  0
   11.0779   10.0587    0.0000 C   0  0
   10.3510   10.0587    0.0000 C   0  0
    9.6241    9.6423    0.0000 C   0  0
    8.8971   10.0587    0.0000 C   0  0
    8.1702    9.6423    0.0000 C   0  0
    7.4433   10.0587    0.0000 C   0  0
    6.7164    9.6423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011360

> <Synonyms>
LMGL03011360

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011360

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24052

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6652    7.3873    0.0000 C   0  0
   19.9437    6.9720    0.0000 C   0  0  1  0  0  0
   19.2225    7.3873    0.0000 C   0  0
   18.5011    6.9720    0.0000 O   0  0
   17.7799    7.3873    0.0000 C   0  0
   17.7799    8.2209    0.0000 O   0  0
   19.5268    6.2507    0.0000 O   0  0
   18.8056    5.8338    0.0000 C   0  0
   18.8056    5.0000    0.0000 O   0  0
   18.0844    6.2507    0.0000 C   0  0
   17.0586    6.9720    0.0000 C   0  0
   20.6652    8.2202    0.0000 O   0  0
   21.2541    8.8092    0.0000 C   0  0
   21.2541    9.6422    0.0000 C   0  0
   21.9754    8.3927    0.0000 O   0  0
   17.3576    5.8338    0.0000 C   0  0
   16.6307    6.2507    0.0000 C   0  0
   15.9037    5.8338    0.0000 C   0  0
   15.1768    5.8338    0.0000 C   0  0
   14.4499    6.2507    0.0000 C   0  0
   13.7230    5.8338    0.0000 C   0  0
   12.9961    5.8338    0.0000 C   0  0
   12.2692    6.2507    0.0000 C   0  0
   11.5422    5.8338    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    5.8338    0.0000 C   0  0
    7.9077    6.2507    0.0000 C   0  0
    7.1807    5.8338    0.0000 C   0  0
    6.4538    6.2507    0.0000 C   0  0
    5.7269    5.8338    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
   16.3318    7.3873    0.0000 C   0  0
   15.6049    6.9720    0.0000 C   0  0
   14.8780    7.3873    0.0000 C   0  0
   14.1511    6.9720    0.0000 C   0  0
   13.4242    7.3873    0.0000 C   0  0
   12.6972    6.9720    0.0000 C   0  0
   11.9703    7.3873    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    6.9720    0.0000 C   0  0
    9.7896    7.3873    0.0000 C   0  0
    9.0627    6.9720    0.0000 C   0  0
    8.3357    7.3873    0.0000 C   0  0
    7.6088    6.9720    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
   20.5277   10.0586    0.0000 C   0  0
   19.8008    9.6423    0.0000 C   0  0
   19.0739   10.0586    0.0000 C   0  0
   18.3470    9.6423    0.0000 C   0  0
   17.6201   10.0586    0.0000 C   0  0
   16.8932    9.6423    0.0000 C   0  0
   16.1662   10.0586    0.0000 C   0  0
   15.4393    9.6423    0.0000 C   0  0
   14.7124   10.0586    0.0000 C   0  0
   13.9855    9.6423    0.0000 C   0  0
   13.2586   10.0586    0.0000 C   0  0
   12.5317   10.0586    0.0000 C   0  0
   11.8047    9.6423    0.0000 C   0  0
   11.0778   10.0586    0.0000 C   0  0
   10.3509   10.0586    0.0000 C   0  0
    9.6240    9.6423    0.0000 C   0  0
    8.8971   10.0586    0.0000 C   0  0
    8.1702    9.6423    0.0000 C   0  0
    7.4432   10.0586    0.0000 C   0  0
    6.7163    9.6423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011361

> <Synonyms>
LMGL03011361

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011361

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24053

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6002    7.3774    0.0000 C   0  0
   19.8817    6.9638    0.0000 C   0  0  1  0  0  0
   19.1636    7.3774    0.0000 C   0  0
   18.4451    6.9638    0.0000 O   0  0
   17.7269    7.3774    0.0000 C   0  0
   17.7269    8.2076    0.0000 O   0  0
   19.4666    6.2455    0.0000 O   0  0
   18.7483    5.8304    0.0000 C   0  0
   18.7483    5.0000    0.0000 O   0  0
   18.0301    6.2455    0.0000 C   0  0
   17.0086    6.9638    0.0000 C   0  0
   20.6002    8.2069    0.0000 O   0  0
   21.1867    8.7935    0.0000 C   0  0
   21.1867    9.6229    0.0000 C   0  0
   21.9050    8.3786    0.0000 O   0  0
   17.3063    5.8304    0.0000 C   0  0
   16.5824    6.2455    0.0000 C   0  0
   15.8585    5.8304    0.0000 C   0  0
   15.1346    6.2455    0.0000 C   0  0
   14.4107    5.8304    0.0000 C   0  0
   13.6868    6.2455    0.0000 C   0  0
   12.9629    6.2455    0.0000 C   0  0
   12.2390    5.8304    0.0000 C   0  0
   11.5151    6.2455    0.0000 C   0  0
   10.7912    6.2455    0.0000 C   0  0
   10.0673    5.8304    0.0000 C   0  0
    9.3434    6.2455    0.0000 C   0  0
    8.6195    6.2455    0.0000 C   0  0
    7.8956    5.8304    0.0000 C   0  0
    7.1717    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2848    7.3774    0.0000 C   0  0
   15.5609    6.9638    0.0000 C   0  0
   14.8370    7.3774    0.0000 C   0  0
   14.1131    6.9638    0.0000 C   0  0
   13.3892    7.3774    0.0000 C   0  0
   12.6653    6.9638    0.0000 C   0  0
   11.9414    7.3774    0.0000 C   0  0
   11.2175    6.9638    0.0000 C   0  0
   10.4936    7.3774    0.0000 C   0  0
    9.7697    6.9638    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4634   10.0377    0.0000 C   0  0
   19.7395    9.6230    0.0000 C   0  0
   19.0156   10.0377    0.0000 C   0  0
   18.2917    9.6230    0.0000 C   0  0
   17.5678   10.0377    0.0000 C   0  0
   16.8439    9.6230    0.0000 C   0  0
   16.1199   10.0377    0.0000 C   0  0
   15.3960    9.6230    0.0000 C   0  0
   14.6721   10.0377    0.0000 C   0  0
   13.9482    9.6230    0.0000 C   0  0
   13.2243   10.0377    0.0000 C   0  0
   12.5004   10.0377    0.0000 C   0  0
   11.7765    9.6230    0.0000 C   0  0
   11.0526   10.0377    0.0000 C   0  0
   10.3287   10.0377    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0377    0.0000 C   0  0
    8.1570    9.6230    0.0000 C   0  0
    7.4331   10.0377    0.0000 C   0  0
    6.7092    9.6230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011362

> <Synonyms>
LMGL03011362

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011362

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24054

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6000    7.3774    0.0000 C   0  0
   19.8815    6.9638    0.0000 C   0  0  1  0  0  0
   19.1634    7.3774    0.0000 C   0  0
   18.4449    6.9638    0.0000 O   0  0
   17.7267    7.3774    0.0000 C   0  0
   17.7267    8.2076    0.0000 O   0  0
   19.4664    6.2455    0.0000 O   0  0
   18.7481    5.8304    0.0000 C   0  0
   18.7481    5.0000    0.0000 O   0  0
   18.0300    6.2455    0.0000 C   0  0
   17.0085    6.9638    0.0000 C   0  0
   20.6000    8.2068    0.0000 O   0  0
   21.1864    8.7934    0.0000 C   0  0
   21.1864    9.6229    0.0000 C   0  0
   21.9048    8.3786    0.0000 O   0  0
   17.3062    5.8304    0.0000 C   0  0
   16.5823    6.2455    0.0000 C   0  0
   15.8584    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4106    5.8304    0.0000 C   0  0
   13.6867    6.2455    0.0000 C   0  0
   12.9628    5.8304    0.0000 C   0  0
   12.2389    6.2455    0.0000 C   0  0
   11.5150    5.8304    0.0000 C   0  0
   10.7911    5.8304    0.0000 C   0  0
   10.0673    6.2455    0.0000 C   0  0
    9.3434    5.8304    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2847    7.3774    0.0000 C   0  0
   15.5608    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3891    7.3774    0.0000 C   0  0
   12.6652    6.9638    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9638    0.0000 C   0  0
    9.7697    7.3774    0.0000 C   0  0
    9.0458    6.9638    0.0000 C   0  0
    8.3219    7.3774    0.0000 C   0  0
    7.5980    6.9638    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9638    0.0000 C   0  0
   20.4632   10.0376    0.0000 C   0  0
   19.7393    9.6230    0.0000 C   0  0
   19.0154   10.0376    0.0000 C   0  0
   18.2915    9.6230    0.0000 C   0  0
   17.5676   10.0376    0.0000 C   0  0
   16.8437    9.6230    0.0000 C   0  0
   16.1198   10.0376    0.0000 C   0  0
   15.3959    9.6230    0.0000 C   0  0
   14.6720   10.0376    0.0000 C   0  0
   13.9481    9.6230    0.0000 C   0  0
   13.2242   10.0376    0.0000 C   0  0
   12.5003   10.0376    0.0000 C   0  0
   11.7764    9.6230    0.0000 C   0  0
   11.0525   10.0376    0.0000 C   0  0
   10.3287   10.0376    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0376    0.0000 C   0  0
    8.1570    9.6230    0.0000 C   0  0
    7.4331   10.0376    0.0000 C   0  0
    6.7092    9.6230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011363

> <Synonyms>
LMGL03011363

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011363

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24055

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5998    7.3774    0.0000 C   0  0
   19.8813    6.9637    0.0000 C   0  0  1  0  0  0
   19.1632    7.3774    0.0000 C   0  0
   18.4447    6.9637    0.0000 O   0  0
   17.7266    7.3774    0.0000 C   0  0
   17.7266    8.2075    0.0000 O   0  0
   19.4662    6.2455    0.0000 O   0  0
   18.7480    5.8304    0.0000 C   0  0
   18.7480    5.0000    0.0000 O   0  0
   18.0298    6.2455    0.0000 C   0  0
   17.0083    6.9637    0.0000 C   0  0
   20.5998    8.2068    0.0000 O   0  0
   21.1862    8.7934    0.0000 C   0  0
   21.1862    9.6228    0.0000 C   0  0
   21.9046    8.3785    0.0000 O   0  0
   17.3060    5.8304    0.0000 C   0  0
   16.5821    6.2455    0.0000 C   0  0
   15.8583    5.8304    0.0000 C   0  0
   15.1344    6.2455    0.0000 C   0  0
   14.4105    5.8304    0.0000 C   0  0
   13.6866    6.2455    0.0000 C   0  0
   12.9627    5.8304    0.0000 C   0  0
   12.2388    6.2455    0.0000 C   0  0
   11.5149    5.8304    0.0000 C   0  0
   10.7911    5.8304    0.0000 C   0  0
   10.0672    6.2455    0.0000 C   0  0
    9.3433    5.8304    0.0000 C   0  0
    8.6194    6.2455    0.0000 C   0  0
    7.8955    5.8304    0.0000 C   0  0
    7.1716    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2845    7.3774    0.0000 C   0  0
   15.5607    6.9637    0.0000 C   0  0
   14.8368    7.3774    0.0000 C   0  0
   14.1129    6.9637    0.0000 C   0  0
   13.3890    7.3774    0.0000 C   0  0
   12.6651    6.9637    0.0000 C   0  0
   11.9412    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9637    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    7.3774    0.0000 C   0  0
    8.3218    6.9637    0.0000 C   0  0
    7.5979    7.3774    0.0000 C   0  0
    6.8741    6.9637    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
   20.4630   10.0375    0.0000 C   0  0
   19.7391    9.6229    0.0000 C   0  0
   19.0152   10.0375    0.0000 C   0  0
   18.2913    9.6229    0.0000 C   0  0
   17.5674   10.0375    0.0000 C   0  0
   16.8435    9.6229    0.0000 C   0  0
   16.1197   10.0375    0.0000 C   0  0
   15.3958    9.6229    0.0000 C   0  0
   14.6719   10.0375    0.0000 C   0  0
   13.9480    9.6229    0.0000 C   0  0
   13.2241   10.0375    0.0000 C   0  0
   12.5002   10.0375    0.0000 C   0  0
   11.7764    9.6229    0.0000 C   0  0
   11.0525   10.0375    0.0000 C   0  0
   10.3286   10.0375    0.0000 C   0  0
    9.6047    9.6229    0.0000 C   0  0
    8.8808   10.0375    0.0000 C   0  0
    8.1569    9.6229    0.0000 C   0  0
    7.4331   10.0375    0.0000 C   0  0
    6.7092    9.6229    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011364

> <Synonyms>
LMGL03011364

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011364

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24056

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5074    7.3633    0.0000 C   0  0
   19.7932    6.9521    0.0000 C   0  0  1  0  0  0
   19.0793    7.3633    0.0000 C   0  0
   18.3651    6.9521    0.0000 O   0  0
   17.6512    7.3633    0.0000 C   0  0
   17.6512    8.1885    0.0000 O   0  0
   19.3806    6.2381    0.0000 O   0  0
   18.6666    5.8254    0.0000 C   0  0
   18.6666    5.0000    0.0000 O   0  0
   17.9527    6.2381    0.0000 C   0  0
   16.9372    6.9521    0.0000 C   0  0
   20.5074    8.1878    0.0000 O   0  0
   21.0904    8.7709    0.0000 C   0  0
   21.0904    9.5954    0.0000 C   0  0
   21.8045    8.3585    0.0000 O   0  0
   17.2332    5.8254    0.0000 C   0  0
   16.5136    6.2381    0.0000 C   0  0
   15.7940    5.8254    0.0000 C   0  0
   15.0744    6.2381    0.0000 C   0  0
   14.3548    5.8254    0.0000 C   0  0
   13.6352    6.2381    0.0000 C   0  0
   12.9156    5.8254    0.0000 C   0  0
   12.1960    6.2381    0.0000 C   0  0
   11.4764    5.8254    0.0000 C   0  0
   10.7568    6.2381    0.0000 C   0  0
   10.0372    5.8254    0.0000 C   0  0
    9.3176    6.2381    0.0000 C   0  0
    8.5980    5.8254    0.0000 C   0  0
    7.8784    6.2381    0.0000 C   0  0
    7.1588    5.8254    0.0000 C   0  0
    6.4392    6.2381    0.0000 C   0  0
    5.7196    5.8254    0.0000 C   0  0
    5.0000    6.2381    0.0000 C   0  0
   16.2177    7.3633    0.0000 C   0  0
   15.4981    6.9521    0.0000 C   0  0
   14.7785    7.3633    0.0000 C   0  0
   14.0589    6.9521    0.0000 C   0  0
   13.3393    7.3633    0.0000 C   0  0
   12.6197    6.9521    0.0000 C   0  0
   11.9001    7.3633    0.0000 C   0  0
   11.1806    6.9521    0.0000 C   0  0
   10.4610    7.3633    0.0000 C   0  0
    9.7414    6.9521    0.0000 C   0  0
    9.0218    7.3633    0.0000 C   0  0
    8.3022    6.9521    0.0000 C   0  0
    7.5826    7.3633    0.0000 C   0  0
    6.8630    6.9521    0.0000 C   0  0
    6.1434    7.3633    0.0000 C   0  0
    5.4238    6.9521    0.0000 C   0  0
   20.3714   10.0077    0.0000 C   0  0
   19.6518    9.5955    0.0000 C   0  0
   18.9322   10.0077    0.0000 C   0  0
   18.2126    9.5955    0.0000 C   0  0
   17.4930   10.0077    0.0000 C   0  0
   16.7734    9.5955    0.0000 C   0  0
   16.0538   10.0077    0.0000 C   0  0
   15.3342    9.5955    0.0000 C   0  0
   14.6146   10.0077    0.0000 C   0  0
   13.8950    9.5955    0.0000 C   0  0
   13.1754   10.0077    0.0000 C   0  0
   12.4558   10.0077    0.0000 C   0  0
   11.7362    9.5955    0.0000 C   0  0
   11.0166   10.0077    0.0000 C   0  0
   10.2970   10.0077    0.0000 C   0  0
    9.5774    9.5955    0.0000 C   0  0
    8.8578   10.0077    0.0000 C   0  0
    8.1382    9.5955    0.0000 C   0  0
    7.4186   10.0077    0.0000 C   0  0
    6.6991    9.5955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011365

> <Synonyms>
LMGL03011365

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011365

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24057

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1143    7.3681    0.0000 C   0  0
   19.3987    6.9561    0.0000 C   0  0  1  0  0  0
   18.6833    7.3681    0.0000 C   0  0
   17.9677    6.9561    0.0000 O   0  0
   17.2523    7.3681    0.0000 C   0  0
   17.2523    8.1950    0.0000 O   0  0
   18.9852    6.2406    0.0000 O   0  0
   18.2697    5.8271    0.0000 C   0  0
   18.2697    5.0000    0.0000 O   0  0
   17.5544    6.2406    0.0000 C   0  0
   16.5369    6.9561    0.0000 C   0  0
   20.1143    8.1943    0.0000 O   0  0
   20.6985    8.7786    0.0000 C   0  0
   20.6985    9.6048    0.0000 C   0  0
   21.4140    8.3653    0.0000 O   0  0
   16.8334    5.8271    0.0000 C   0  0
   16.1123    6.2406    0.0000 C   0  0
   15.3913    5.8271    0.0000 C   0  0
   14.6702    6.2406    0.0000 C   0  0
   13.9492    5.8271    0.0000 C   0  0
   13.2281    6.2406    0.0000 C   0  0
   12.5070    5.8271    0.0000 C   0  0
   11.7860    6.2406    0.0000 C   0  0
   11.0649    5.8271    0.0000 C   0  0
   10.3439    6.2406    0.0000 C   0  0
    9.6228    5.8271    0.0000 C   0  0
    8.9017    6.2406    0.0000 C   0  0
    8.1807    5.8271    0.0000 C   0  0
    7.4596    6.2406    0.0000 C   0  0
    6.7386    5.8271    0.0000 C   0  0
    6.0175    6.2406    0.0000 C   0  0
    5.2964    5.8271    0.0000 C   0  0
   15.8159    7.3681    0.0000 C   0  0
   15.0948    6.9561    0.0000 C   0  0
   14.3738    7.3681    0.0000 C   0  0
   13.6527    6.9561    0.0000 C   0  0
   12.9317    7.3681    0.0000 C   0  0
   12.2106    6.9561    0.0000 C   0  0
   11.4895    7.3681    0.0000 C   0  0
   10.7685    7.3681    0.0000 C   0  0
   10.0474    6.9561    0.0000 C   0  0
    9.3264    7.3681    0.0000 C   0  0
    8.6053    6.9561    0.0000 C   0  0
    7.8842    7.3681    0.0000 C   0  0
    7.1632    6.9561    0.0000 C   0  0
    6.4421    7.3681    0.0000 C   0  0
    5.7211    6.9561    0.0000 C   0  0
    5.0000    7.3681    0.0000 C   0  0
   19.9780   10.0179    0.0000 C   0  0
   19.2570    9.6049    0.0000 C   0  0
   18.5359   10.0179    0.0000 C   0  0
   17.8148    9.6049    0.0000 C   0  0
   17.0938   10.0179    0.0000 C   0  0
   16.3727    9.6049    0.0000 C   0  0
   15.6517   10.0179    0.0000 C   0  0
   14.9306    9.6049    0.0000 C   0  0
   14.2095   10.0179    0.0000 C   0  0
   13.4885    9.6049    0.0000 C   0  0
   12.7674   10.0179    0.0000 C   0  0
   12.0464   10.0179    0.0000 C   0  0
   11.3253    9.6049    0.0000 C   0  0
   10.6042   10.0179    0.0000 C   0  0
    9.8832   10.0179    0.0000 C   0  0
    9.1621    9.6049    0.0000 C   0  0
    8.4411   10.0179    0.0000 C   0  0
    7.7200    9.6049    0.0000 C   0  0
    6.9989   10.0179    0.0000 C   0  0
    6.2779    9.6049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011366

> <Synonyms>
LMGL03011366

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011366

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24058

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2373    7.3873    0.0000 C   0  0
   19.5158    6.9720    0.0000 C   0  0  1  0  0  0
   18.7946    7.3873    0.0000 C   0  0
   18.0732    6.9720    0.0000 O   0  0
   17.3520    7.3873    0.0000 C   0  0
   17.3520    8.2210    0.0000 O   0  0
   19.0989    6.2507    0.0000 O   0  0
   18.3777    5.8338    0.0000 C   0  0
   18.3777    5.0000    0.0000 O   0  0
   17.6565    6.2507    0.0000 C   0  0
   16.6307    6.9720    0.0000 C   0  0
   20.2373    8.2203    0.0000 O   0  0
   20.8262    8.8093    0.0000 C   0  0
   20.8262    9.6422    0.0000 C   0  0
   21.5476    8.3927    0.0000 O   0  0
   16.9297    5.8338    0.0000 C   0  0
   16.2027    6.2507    0.0000 C   0  0
   15.4758    5.8338    0.0000 C   0  0
   14.7489    6.2507    0.0000 C   0  0
   14.0220    5.8338    0.0000 C   0  0
   13.2950    6.2507    0.0000 C   0  0
   12.5681    5.8338    0.0000 C   0  0
   11.8412    5.8338    0.0000 C   0  0
   11.1143    6.2507    0.0000 C   0  0
   10.3873    5.8338    0.0000 C   0  0
    9.6604    5.8338    0.0000 C   0  0
    8.9335    6.2507    0.0000 C   0  0
    8.2066    5.8338    0.0000 C   0  0
    7.4796    5.8338    0.0000 C   0  0
    6.7527    6.2507    0.0000 C   0  0
    6.0258    5.8338    0.0000 C   0  0
   15.9039    7.3873    0.0000 C   0  0
   15.1770    6.9720    0.0000 C   0  0
   14.4500    7.3873    0.0000 C   0  0
   13.7231    6.9720    0.0000 C   0  0
   12.9962    7.3873    0.0000 C   0  0
   12.2693    6.9720    0.0000 C   0  0
   11.5423    7.3873    0.0000 C   0  0
   10.8154    7.3873    0.0000 C   0  0
   10.0885    6.9720    0.0000 C   0  0
    9.3616    7.3873    0.0000 C   0  0
    8.6346    7.3873    0.0000 C   0  0
    7.9077    6.9720    0.0000 C   0  0
    7.1808    7.3873    0.0000 C   0  0
    6.4539    6.9720    0.0000 C   0  0
    5.7269    7.3873    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
   20.0999   10.0587    0.0000 C   0  0
   19.3729    9.6423    0.0000 C   0  0
   18.6460   10.0587    0.0000 C   0  0
   17.9191    9.6423    0.0000 C   0  0
   17.1922   10.0587    0.0000 C   0  0
   16.4652    9.6423    0.0000 C   0  0
   15.7383   10.0587    0.0000 C   0  0
   15.0114    9.6423    0.0000 C   0  0
   14.2845   10.0587    0.0000 C   0  0
   13.5575    9.6423    0.0000 C   0  0
   12.8306   10.0587    0.0000 C   0  0
   12.1037   10.0587    0.0000 C   0  0
   11.3768    9.6423    0.0000 C   0  0
   10.6498   10.0587    0.0000 C   0  0
    9.9229   10.0587    0.0000 C   0  0
    9.1960    9.6423    0.0000 C   0  0
    8.4691   10.0587    0.0000 C   0  0
    7.7421    9.6423    0.0000 C   0  0
    7.0152   10.0587    0.0000 C   0  0
    6.2883    9.6423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011367

> <Synonyms>
LMGL03011367

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011367

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24059

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6968    7.3921    0.0000 C   0  0
   19.9738    6.9759    0.0000 C   0  0  1  0  0  0
   19.2512    7.3921    0.0000 C   0  0
   18.5283    6.9759    0.0000 O   0  0
   17.8057    7.3921    0.0000 C   0  0
   17.8057    8.2274    0.0000 O   0  0
   19.5561    6.2532    0.0000 O   0  0
   18.8334    5.8355    0.0000 C   0  0
   18.8334    5.0000    0.0000 O   0  0
   18.1108    6.2532    0.0000 C   0  0
   17.0830    6.9759    0.0000 C   0  0
   20.6968    8.2267    0.0000 O   0  0
   21.2868    8.8169    0.0000 C   0  0
   21.2868    9.6515    0.0000 C   0  0
   22.0097    8.3995    0.0000 O   0  0
   17.3825    5.8355    0.0000 C   0  0
   16.6541    6.2532    0.0000 C   0  0
   15.9257    5.8355    0.0000 C   0  0
   15.1974    5.8355    0.0000 C   0  0
   14.4690    6.2532    0.0000 C   0  0
   13.7406    5.8355    0.0000 C   0  0
   13.0122    5.8355    0.0000 C   0  0
   12.2838    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8271    5.8355    0.0000 C   0  0
   10.0987    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4568    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3547    7.3921    0.0000 C   0  0
   15.6263    6.9759    0.0000 C   0  0
   14.8979    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4412    7.3921    0.0000 C   0  0
   12.7128    6.9759    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    6.9759    0.0000 C   0  0
   10.5276    7.3921    0.0000 C   0  0
    9.7992    6.9759    0.0000 C   0  0
    9.0709    7.3921    0.0000 C   0  0
    8.3425    6.9759    0.0000 C   0  0
    7.6141    7.3921    0.0000 C   0  0
    6.8857    6.9759    0.0000 C   0  0
   20.5591   10.0688    0.0000 C   0  0
   19.8307    9.6516    0.0000 C   0  0
   19.1023   10.0688    0.0000 C   0  0
   18.3739    9.6516    0.0000 C   0  0
   17.6455   10.0688    0.0000 C   0  0
   16.9172   10.0688    0.0000 C   0  0
   16.1888    9.6516    0.0000 C   0  0
   15.4604   10.0688    0.0000 C   0  0
   14.7320   10.0688    0.0000 C   0  0
   14.0036    9.6516    0.0000 C   0  0
   13.2752   10.0688    0.0000 C   0  0
   12.5469   10.0688    0.0000 C   0  0
   11.8185    9.6516    0.0000 C   0  0
   11.0901   10.0688    0.0000 C   0  0
   10.3617   10.0688    0.0000 C   0  0
    9.6333    9.6516    0.0000 C   0  0
    8.9049   10.0688    0.0000 C   0  0
    8.1766    9.6516    0.0000 C   0  0
    7.4482   10.0688    0.0000 C   0  0
    6.7198    9.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011368

> <Synonyms>
LMGL03011368

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011368

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24060

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6965    7.3921    0.0000 C   0  0
   19.9736    6.9759    0.0000 C   0  0  1  0  0  0
   19.2510    7.3921    0.0000 C   0  0
   18.5281    6.9759    0.0000 O   0  0
   17.8055    7.3921    0.0000 C   0  0
   17.8055    8.2274    0.0000 O   0  0
   19.5559    6.2532    0.0000 O   0  0
   18.8332    5.8355    0.0000 C   0  0
   18.8332    5.0000    0.0000 O   0  0
   18.1106    6.2532    0.0000 C   0  0
   17.0828    6.9759    0.0000 C   0  0
   20.6965    8.2267    0.0000 O   0  0
   21.2866    8.8169    0.0000 C   0  0
   21.2866    9.6515    0.0000 C   0  0
   22.0094    8.3995    0.0000 O   0  0
   17.3823    5.8355    0.0000 C   0  0
   16.6540    6.2532    0.0000 C   0  0
   15.9256    5.8355    0.0000 C   0  0
   15.1972    6.2532    0.0000 C   0  0
   14.4689    5.8355    0.0000 C   0  0
   13.7405    6.2532    0.0000 C   0  0
   13.0121    6.2532    0.0000 C   0  0
   12.2837    5.8355    0.0000 C   0  0
   11.5554    6.2532    0.0000 C   0  0
   10.8270    6.2532    0.0000 C   0  0
   10.0986    5.8355    0.0000 C   0  0
    9.3702    6.2532    0.0000 C   0  0
    8.6419    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4567    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3545    7.3921    0.0000 C   0  0
   15.6262    6.9759    0.0000 C   0  0
   14.8978    7.3921    0.0000 C   0  0
   14.1694    6.9759    0.0000 C   0  0
   13.4410    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0708    6.9759    0.0000 C   0  0
    8.3424    7.3921    0.0000 C   0  0
    7.6140    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
   20.5589   10.0688    0.0000 C   0  0
   19.8305    9.6516    0.0000 C   0  0
   19.1021   10.0688    0.0000 C   0  0
   18.3737    9.6516    0.0000 C   0  0
   17.6454   10.0688    0.0000 C   0  0
   16.9170   10.0688    0.0000 C   0  0
   16.1886    9.6516    0.0000 C   0  0
   15.4602   10.0688    0.0000 C   0  0
   14.7319   10.0688    0.0000 C   0  0
   14.0035    9.6516    0.0000 C   0  0
   13.2751   10.0688    0.0000 C   0  0
   12.5468   10.0688    0.0000 C   0  0
   11.8184    9.6516    0.0000 C   0  0
   11.0900   10.0688    0.0000 C   0  0
   10.3616   10.0688    0.0000 C   0  0
    9.6333    9.6516    0.0000 C   0  0
    8.9049   10.0688    0.0000 C   0  0
    8.1765    9.6516    0.0000 C   0  0
    7.4481   10.0688    0.0000 C   0  0
    6.7198    9.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011369

> <Synonyms>
LMGL03011369

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011369

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24061

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6309    7.3821    0.0000 C   0  0
   19.9110    6.9676    0.0000 C   0  0  1  0  0  0
   19.1914    7.3821    0.0000 C   0  0
   18.4715    6.9676    0.0000 O   0  0
   17.7519    7.3821    0.0000 C   0  0
   17.7519    8.2139    0.0000 O   0  0
   19.4950    6.2480    0.0000 O   0  0
   18.7754    5.8320    0.0000 C   0  0
   18.7754    5.0000    0.0000 O   0  0
   18.0558    6.2480    0.0000 C   0  0
   17.0323    6.9676    0.0000 C   0  0
   20.6309    8.2132    0.0000 O   0  0
   21.2185    8.8009    0.0000 C   0  0
   21.2185    9.6320    0.0000 C   0  0
   21.9383    8.3853    0.0000 O   0  0
   17.3305    5.8320    0.0000 C   0  0
   16.6052    6.2480    0.0000 C   0  0
   15.8799    5.8320    0.0000 C   0  0
   15.1546    6.2480    0.0000 C   0  0
   14.4292    5.8320    0.0000 C   0  0
   13.7039    6.2480    0.0000 C   0  0
   12.9786    5.8320    0.0000 C   0  0
   12.2533    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0773    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3070    7.3821    0.0000 C   0  0
   15.5817    6.9676    0.0000 C   0  0
   14.8564    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4057    7.3821    0.0000 C   0  0
   12.6804    6.9676    0.0000 C   0  0
   11.9551    7.3821    0.0000 C   0  0
   11.2297    6.9676    0.0000 C   0  0
   10.5044    7.3821    0.0000 C   0  0
    9.7791    6.9676    0.0000 C   0  0
    9.0538    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4938   10.0476    0.0000 C   0  0
   19.7684    9.6321    0.0000 C   0  0
   19.0431   10.0476    0.0000 C   0  0
   18.3178    9.6321    0.0000 C   0  0
   17.5925   10.0476    0.0000 C   0  0
   16.8671   10.0476    0.0000 C   0  0
   16.1418    9.6321    0.0000 C   0  0
   15.4165   10.0476    0.0000 C   0  0
   14.6912   10.0476    0.0000 C   0  0
   13.9658    9.6321    0.0000 C   0  0
   13.2405   10.0476    0.0000 C   0  0
   12.5152   10.0476    0.0000 C   0  0
   11.7899    9.6321    0.0000 C   0  0
   11.0645   10.0476    0.0000 C   0  0
   10.3392   10.0476    0.0000 C   0  0
    9.6139    9.6321    0.0000 C   0  0
    8.8886   10.0476    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0476    0.0000 C   0  0
    6.7126    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011370

> <Synonyms>
LMGL03011370

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011370

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24062

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6307    7.3821    0.0000 C   0  0
   19.9108    6.9676    0.0000 C   0  0  1  0  0  0
   19.1912    7.3821    0.0000 C   0  0
   18.4713    6.9676    0.0000 O   0  0
   17.7518    7.3821    0.0000 C   0  0
   17.7518    8.2139    0.0000 O   0  0
   19.4948    6.2479    0.0000 O   0  0
   18.7752    5.8320    0.0000 C   0  0
   18.7752    5.0000    0.0000 O   0  0
   18.0556    6.2479    0.0000 C   0  0
   17.0321    6.9676    0.0000 C   0  0
   20.6307    8.2132    0.0000 O   0  0
   21.2183    8.8009    0.0000 C   0  0
   21.2183    9.6320    0.0000 C   0  0
   21.9381    8.3852    0.0000 O   0  0
   17.3304    5.8320    0.0000 C   0  0
   16.6051    6.2479    0.0000 C   0  0
   15.8797    5.8320    0.0000 C   0  0
   15.1544    6.2479    0.0000 C   0  0
   14.4291    5.8320    0.0000 C   0  0
   13.7038    6.2479    0.0000 C   0  0
   12.9785    5.8320    0.0000 C   0  0
   12.2532    6.2479    0.0000 C   0  0
   11.5278    5.8320    0.0000 C   0  0
   10.8025    5.8320    0.0000 C   0  0
   10.0772    6.2479    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6266    6.2479    0.0000 C   0  0
    7.9013    5.8320    0.0000 C   0  0
    7.1759    6.2479    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2479    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3069    7.3821    0.0000 C   0  0
   15.5816    6.9676    0.0000 C   0  0
   14.8562    7.3821    0.0000 C   0  0
   14.1309    6.9676    0.0000 C   0  0
   13.4056    7.3821    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3821    0.0000 C   0  0
    9.0537    6.9676    0.0000 C   0  0
    8.3284    7.3821    0.0000 C   0  0
    7.6031    6.9676    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1524    6.9676    0.0000 C   0  0
   20.4936   10.0475    0.0000 C   0  0
   19.7682    9.6321    0.0000 C   0  0
   19.0429   10.0475    0.0000 C   0  0
   18.3176    9.6321    0.0000 C   0  0
   17.5923   10.0475    0.0000 C   0  0
   16.8670   10.0475    0.0000 C   0  0
   16.1417    9.6321    0.0000 C   0  0
   15.4163   10.0475    0.0000 C   0  0
   14.6910   10.0475    0.0000 C   0  0
   13.9657    9.6321    0.0000 C   0  0
   13.2404   10.0475    0.0000 C   0  0
   12.5151   10.0475    0.0000 C   0  0
   11.7898    9.6321    0.0000 C   0  0
   11.0645   10.0475    0.0000 C   0  0
   10.3391   10.0475    0.0000 C   0  0
    9.6138    9.6321    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0475    0.0000 C   0  0
    6.7126    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011371

> <Synonyms>
LMGL03011371

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011371

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24063

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6305    7.3820    0.0000 C   0  0
   19.9106    6.9676    0.0000 C   0  0  1  0  0  0
   19.1910    7.3820    0.0000 C   0  0
   18.4712    6.9676    0.0000 O   0  0
   17.7516    7.3820    0.0000 C   0  0
   17.7516    8.2138    0.0000 O   0  0
   19.4946    6.2479    0.0000 O   0  0
   18.7750    5.8320    0.0000 C   0  0
   18.7750    5.0000    0.0000 O   0  0
   18.0554    6.2479    0.0000 C   0  0
   17.0319    6.9676    0.0000 C   0  0
   20.6305    8.2131    0.0000 O   0  0
   21.2181    8.8008    0.0000 C   0  0
   21.2181    9.6319    0.0000 C   0  0
   21.9378    8.3852    0.0000 O   0  0
   17.3302    5.8320    0.0000 C   0  0
   16.6049    6.2479    0.0000 C   0  0
   15.8796    5.8320    0.0000 C   0  0
   15.1543    6.2479    0.0000 C   0  0
   14.4290    5.8320    0.0000 C   0  0
   13.7037    6.2479    0.0000 C   0  0
   12.9784    5.8320    0.0000 C   0  0
   12.2531    6.2479    0.0000 C   0  0
   11.5278    5.8320    0.0000 C   0  0
   10.8025    6.2479    0.0000 C   0  0
   10.0771    5.8320    0.0000 C   0  0
    9.3518    6.2479    0.0000 C   0  0
    8.6265    5.8320    0.0000 C   0  0
    7.9012    6.2479    0.0000 C   0  0
    7.1759    5.8320    0.0000 C   0  0
    6.4506    6.2479    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2479    0.0000 C   0  0
   16.3067    7.3820    0.0000 C   0  0
   15.5814    6.9676    0.0000 C   0  0
   14.8561    7.3820    0.0000 C   0  0
   14.1308    6.9676    0.0000 C   0  0
   13.4055    7.3820    0.0000 C   0  0
   12.6802    6.9676    0.0000 C   0  0
   11.9549    7.3820    0.0000 C   0  0
   11.2296    7.3820    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3820    0.0000 C   0  0
    9.0537    7.3820    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6030    7.3820    0.0000 C   0  0
    6.8777    6.9676    0.0000 C   0  0
    6.1524    7.3820    0.0000 C   0  0
   20.4934   10.0474    0.0000 C   0  0
   19.7680    9.6320    0.0000 C   0  0
   19.0427   10.0474    0.0000 C   0  0
   18.3174    9.6320    0.0000 C   0  0
   17.5921   10.0474    0.0000 C   0  0
   16.8668   10.0474    0.0000 C   0  0
   16.1415    9.6320    0.0000 C   0  0
   15.4162   10.0474    0.0000 C   0  0
   14.6909   10.0474    0.0000 C   0  0
   13.9656    9.6320    0.0000 C   0  0
   13.2403   10.0474    0.0000 C   0  0
   12.5150   10.0474    0.0000 C   0  0
   11.7897    9.6320    0.0000 C   0  0
   11.0644   10.0474    0.0000 C   0  0
   10.3391   10.0474    0.0000 C   0  0
    9.6138    9.6320    0.0000 C   0  0
    8.8884   10.0474    0.0000 C   0  0
    8.1631    9.6320    0.0000 C   0  0
    7.4378   10.0474    0.0000 C   0  0
    6.7125    9.6320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011372

> <Synonyms>
LMGL03011372

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011372

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24064

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1441    7.3728    0.0000 C   0  0
   19.4271    6.9599    0.0000 C   0  0  1  0  0  0
   18.7103    7.3728    0.0000 C   0  0
   17.9932    6.9599    0.0000 O   0  0
   17.2765    7.3728    0.0000 C   0  0
   17.2765    8.2013    0.0000 O   0  0
   19.0127    6.2431    0.0000 O   0  0
   18.2959    5.8287    0.0000 C   0  0
   18.2959    5.0000    0.0000 O   0  0
   17.5791    6.2431    0.0000 C   0  0
   16.5596    6.9599    0.0000 C   0  0
   20.1441    8.2006    0.0000 O   0  0
   20.7294    8.7860    0.0000 C   0  0
   20.7294    9.6138    0.0000 C   0  0
   21.4464    8.3720    0.0000 O   0  0
   16.8567    5.8287    0.0000 C   0  0
   16.1342    6.2431    0.0000 C   0  0
   15.4118    5.8287    0.0000 C   0  0
   14.6893    6.2431    0.0000 C   0  0
   13.9668    5.8287    0.0000 C   0  0
   13.2443    6.2431    0.0000 C   0  0
   12.5218    5.8287    0.0000 C   0  0
   11.7994    6.2431    0.0000 C   0  0
   11.0769    5.8287    0.0000 C   0  0
   10.3544    6.2431    0.0000 C   0  0
    9.6319    5.8287    0.0000 C   0  0
    8.9094    6.2431    0.0000 C   0  0
    8.1869    5.8287    0.0000 C   0  0
    7.4645    6.2431    0.0000 C   0  0
    6.7420    5.8287    0.0000 C   0  0
    6.0195    6.2431    0.0000 C   0  0
    5.2970    5.8287    0.0000 C   0  0
   15.8372    7.3728    0.0000 C   0  0
   15.1147    6.9599    0.0000 C   0  0
   14.3923    7.3728    0.0000 C   0  0
   13.6698    6.9599    0.0000 C   0  0
   12.9473    7.3728    0.0000 C   0  0
   12.2248    6.9599    0.0000 C   0  0
   11.5023    7.3728    0.0000 C   0  0
   10.7799    6.9599    0.0000 C   0  0
   10.0574    7.3728    0.0000 C   0  0
    9.3349    6.9599    0.0000 C   0  0
    8.6124    7.3728    0.0000 C   0  0
    7.8899    6.9599    0.0000 C   0  0
    7.1674    7.3728    0.0000 C   0  0
    6.4450    6.9599    0.0000 C   0  0
    5.7225    7.3728    0.0000 C   0  0
    5.0000    6.9599    0.0000 C   0  0
   20.0076   10.0278    0.0000 C   0  0
   19.2851    9.6139    0.0000 C   0  0
   18.5626   10.0278    0.0000 C   0  0
   17.8401    9.6139    0.0000 C   0  0
   17.1176   10.0278    0.0000 C   0  0
   16.3951   10.0278    0.0000 C   0  0
   15.6727    9.6139    0.0000 C   0  0
   14.9502   10.0278    0.0000 C   0  0
   14.2277   10.0278    0.0000 C   0  0
   13.5052    9.6139    0.0000 C   0  0
   12.7827   10.0278    0.0000 C   0  0
   12.0603   10.0278    0.0000 C   0  0
   11.3378    9.6139    0.0000 C   0  0
   10.6153   10.0278    0.0000 C   0  0
    9.8928   10.0278    0.0000 C   0  0
    9.1703    9.6139    0.0000 C   0  0
    8.4478   10.0278    0.0000 C   0  0
    7.7254    9.6139    0.0000 C   0  0
    7.0029   10.0278    0.0000 C   0  0
    6.2804    9.6139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011373

> <Synonyms>
LMGL03011373

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011373

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24065

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2680    7.3922    0.0000 C   0  0
   19.5451    6.9760    0.0000 C   0  0  1  0  0  0
   18.8225    7.3922    0.0000 C   0  0
   18.0995    6.9760    0.0000 O   0  0
   17.3769    7.3922    0.0000 C   0  0
   17.3769    8.2275    0.0000 O   0  0
   19.1274    6.2532    0.0000 O   0  0
   18.4047    5.8355    0.0000 C   0  0
   18.4047    5.0000    0.0000 O   0  0
   17.6820    6.2532    0.0000 C   0  0
   16.6542    6.9760    0.0000 C   0  0
   20.2680    8.2268    0.0000 O   0  0
   20.8581    8.8170    0.0000 C   0  0
   20.8581    9.6516    0.0000 C   0  0
   21.5810    8.3996    0.0000 O   0  0
   16.9537    5.8355    0.0000 C   0  0
   16.2253    6.2532    0.0000 C   0  0
   15.4970    5.8355    0.0000 C   0  0
   14.7686    6.2532    0.0000 C   0  0
   14.0402    5.8355    0.0000 C   0  0
   13.3118    6.2532    0.0000 C   0  0
   12.5834    5.8355    0.0000 C   0  0
   11.8550    5.8355    0.0000 C   0  0
   11.1266    6.2532    0.0000 C   0  0
   10.3982    5.8355    0.0000 C   0  0
    9.6698    5.8355    0.0000 C   0  0
    8.9414    6.2532    0.0000 C   0  0
    8.2130    5.8355    0.0000 C   0  0
    7.4846    5.8355    0.0000 C   0  0
    6.7562    6.2532    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
   15.9259    7.3922    0.0000 C   0  0
   15.1975    6.9760    0.0000 C   0  0
   14.4691    7.3922    0.0000 C   0  0
   13.7407    6.9760    0.0000 C   0  0
   13.0123    7.3922    0.0000 C   0  0
   12.2839    6.9760    0.0000 C   0  0
   11.5555    7.3922    0.0000 C   0  0
   10.8271    7.3922    0.0000 C   0  0
   10.0988    6.9760    0.0000 C   0  0
    9.3704    7.3922    0.0000 C   0  0
    8.6420    6.9760    0.0000 C   0  0
    7.9136    7.3922    0.0000 C   0  0
    7.1852    6.9760    0.0000 C   0  0
    6.4568    7.3922    0.0000 C   0  0
    5.7284    6.9760    0.0000 C   0  0
    5.0000    7.3922    0.0000 C   0  0
   20.1303   10.0689    0.0000 C   0  0
   19.4019    9.6517    0.0000 C   0  0
   18.6736   10.0689    0.0000 C   0  0
   17.9452    9.6517    0.0000 C   0  0
   17.2168   10.0689    0.0000 C   0  0
   16.4884   10.0689    0.0000 C   0  0
   15.7600    9.6517    0.0000 C   0  0
   15.0316   10.0689    0.0000 C   0  0
   14.3032   10.0689    0.0000 C   0  0
   13.5748    9.6517    0.0000 C   0  0
   12.8464   10.0689    0.0000 C   0  0
   12.1180   10.0689    0.0000 C   0  0
   11.3896    9.6517    0.0000 C   0  0
   10.6612   10.0689    0.0000 C   0  0
    9.9328   10.0689    0.0000 C   0  0
    9.2044    9.6517    0.0000 C   0  0
    8.4761   10.0689    0.0000 C   0  0
    7.7477    9.6517    0.0000 C   0  0
    7.0193   10.0689    0.0000 C   0  0
    6.2909    9.6517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011374

> <Synonyms>
LMGL03011374

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011374

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24066

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6967    7.3921    0.0000 C   0  0
   19.9738    6.9759    0.0000 C   0  0  1  0  0  0
   19.2512    7.3921    0.0000 C   0  0
   18.5282    6.9759    0.0000 O   0  0
   17.8056    7.3921    0.0000 C   0  0
   17.8056    8.2274    0.0000 O   0  0
   19.5561    6.2532    0.0000 O   0  0
   18.8333    5.8355    0.0000 C   0  0
   18.8333    5.0000    0.0000 O   0  0
   18.1107    6.2532    0.0000 C   0  0
   17.0829    6.9759    0.0000 C   0  0
   20.6967    8.2267    0.0000 O   0  0
   21.2868    8.8169    0.0000 C   0  0
   21.2868    9.6515    0.0000 C   0  0
   22.0096    8.3995    0.0000 O   0  0
   17.3825    5.8355    0.0000 C   0  0
   16.6541    6.2532    0.0000 C   0  0
   15.9257    5.8355    0.0000 C   0  0
   15.1973    6.2532    0.0000 C   0  0
   14.4689    5.8355    0.0000 C   0  0
   13.7406    6.2532    0.0000 C   0  0
   13.0122    6.2532    0.0000 C   0  0
   12.2838    5.8355    0.0000 C   0  0
   11.5554    6.2532    0.0000 C   0  0
   10.8270    6.2532    0.0000 C   0  0
   10.0987    5.8355    0.0000 C   0  0
    9.3703    6.2532    0.0000 C   0  0
    8.6419    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4568    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3546    7.3921    0.0000 C   0  0
   15.6263    6.9759    0.0000 C   0  0
   14.8979    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4411    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    6.9759    0.0000 C   0  0
   10.5276    7.3921    0.0000 C   0  0
    9.7992    6.9759    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3425    6.9759    0.0000 C   0  0
    7.6141    7.3921    0.0000 C   0  0
    6.8857    6.9759    0.0000 C   0  0
   20.5590   10.0688    0.0000 C   0  0
   19.8306    9.6516    0.0000 C   0  0
   19.1022   10.0688    0.0000 C   0  0
   18.3739    9.6516    0.0000 C   0  0
   17.6455   10.0688    0.0000 C   0  0
   16.9171   10.0688    0.0000 C   0  0
   16.1887    9.6516    0.0000 C   0  0
   15.4603   10.0688    0.0000 C   0  0
   14.7320   10.0688    0.0000 C   0  0
   14.0036    9.6516    0.0000 C   0  0
   13.2752   10.0688    0.0000 C   0  0
   12.5468   10.0688    0.0000 C   0  0
   11.8184    9.6516    0.0000 C   0  0
   11.0901   10.0688    0.0000 C   0  0
   10.3617   10.0688    0.0000 C   0  0
    9.6333    9.6516    0.0000 C   0  0
    8.9049   10.0688    0.0000 C   0  0
    8.1765   10.0688    0.0000 C   0  0
    7.4482    9.6516    0.0000 C   0  0
    6.7198   10.0688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011376

> <Synonyms>
LMGL03011376

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011376

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24067

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6965    7.3921    0.0000 C   0  0
   19.9736    6.9759    0.0000 C   0  0  1  0  0  0
   19.2510    7.3921    0.0000 C   0  0
   18.5281    6.9759    0.0000 O   0  0
   17.8055    7.3921    0.0000 C   0  0
   17.8055    8.2274    0.0000 O   0  0
   19.5559    6.2532    0.0000 O   0  0
   18.8332    5.8355    0.0000 C   0  0
   18.8332    5.0000    0.0000 O   0  0
   18.1106    6.2532    0.0000 C   0  0
   17.0827    6.9759    0.0000 C   0  0
   20.6965    8.2267    0.0000 O   0  0
   21.2866    8.8169    0.0000 C   0  0
   21.2866    9.6515    0.0000 C   0  0
   22.0094    8.3995    0.0000 O   0  0
   17.3823    5.8355    0.0000 C   0  0
   16.6539    6.2532    0.0000 C   0  0
   15.9255    5.8355    0.0000 C   0  0
   15.1972    6.2532    0.0000 C   0  0
   14.4688    5.8355    0.0000 C   0  0
   13.7404    6.2532    0.0000 C   0  0
   13.0121    5.8355    0.0000 C   0  0
   12.2837    6.2532    0.0000 C   0  0
   11.5553    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3702    5.8355    0.0000 C   0  0
    8.6418    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4567    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3545    7.3921    0.0000 C   0  0
   15.6261    6.9759    0.0000 C   0  0
   14.8977    7.3921    0.0000 C   0  0
   14.1694    6.9759    0.0000 C   0  0
   13.4410    7.3921    0.0000 C   0  0
   12.7126    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7991    7.3921    0.0000 C   0  0
    9.0708    6.9759    0.0000 C   0  0
    8.3424    7.3921    0.0000 C   0  0
    7.6140    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
   20.5588   10.0687    0.0000 C   0  0
   19.8304    9.6516    0.0000 C   0  0
   19.1020   10.0687    0.0000 C   0  0
   18.3737    9.6516    0.0000 C   0  0
   17.6453   10.0687    0.0000 C   0  0
   16.9169   10.0687    0.0000 C   0  0
   16.1886    9.6516    0.0000 C   0  0
   15.4602   10.0687    0.0000 C   0  0
   14.7318   10.0687    0.0000 C   0  0
   14.0035    9.6516    0.0000 C   0  0
   13.2751   10.0687    0.0000 C   0  0
   12.5467   10.0687    0.0000 C   0  0
   11.8184    9.6516    0.0000 C   0  0
   11.0900   10.0687    0.0000 C   0  0
   10.3616   10.0687    0.0000 C   0  0
    9.6332    9.6516    0.0000 C   0  0
    8.9049   10.0687    0.0000 C   0  0
    8.1765   10.0687    0.0000 C   0  0
    7.4481    9.6516    0.0000 C   0  0
    6.7198   10.0687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011377

> <Synonyms>
LMGL03011377

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011377

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24068

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6308    7.3821    0.0000 C   0  0
   19.9109    6.9676    0.0000 C   0  0  1  0  0  0
   19.1913    7.3821    0.0000 C   0  0
   18.4715    6.9676    0.0000 O   0  0
   17.7519    7.3821    0.0000 C   0  0
   17.7519    8.2139    0.0000 O   0  0
   19.4950    6.2480    0.0000 O   0  0
   18.7753    5.8320    0.0000 C   0  0
   18.7753    5.0000    0.0000 O   0  0
   18.0557    6.2480    0.0000 C   0  0
   17.0322    6.9676    0.0000 C   0  0
   20.6308    8.2132    0.0000 O   0  0
   21.2184    8.8009    0.0000 C   0  0
   21.2184    9.6320    0.0000 C   0  0
   21.9382    8.3852    0.0000 O   0  0
   17.3305    5.8320    0.0000 C   0  0
   16.6052    6.2480    0.0000 C   0  0
   15.8798    5.8320    0.0000 C   0  0
   15.1545    6.2480    0.0000 C   0  0
   14.4292    5.8320    0.0000 C   0  0
   13.7039    6.2480    0.0000 C   0  0
   12.9786    5.8320    0.0000 C   0  0
   12.2532    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0773    6.2480    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6266    6.2480    0.0000 C   0  0
    7.9013    5.8320    0.0000 C   0  0
    7.1760    6.2480    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2480    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3070    7.3821    0.0000 C   0  0
   15.5817    6.9676    0.0000 C   0  0
   14.8563    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4057    7.3821    0.0000 C   0  0
   12.6804    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    6.9676    0.0000 C   0  0
   10.5044    7.3821    0.0000 C   0  0
    9.7791    6.9676    0.0000 C   0  0
    9.0537    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4937   10.0475    0.0000 C   0  0
   19.7684    9.6321    0.0000 C   0  0
   19.0431   10.0475    0.0000 C   0  0
   18.3177    9.6321    0.0000 C   0  0
   17.5924   10.0475    0.0000 C   0  0
   16.8671   10.0475    0.0000 C   0  0
   16.1418    9.6321    0.0000 C   0  0
   15.4164   10.0475    0.0000 C   0  0
   14.6911   10.0475    0.0000 C   0  0
   13.9658    9.6321    0.0000 C   0  0
   13.2405   10.0475    0.0000 C   0  0
   12.5152   10.0475    0.0000 C   0  0
   11.7898    9.6321    0.0000 C   0  0
   11.0645   10.0475    0.0000 C   0  0
   10.3392   10.0475    0.0000 C   0  0
    9.6139    9.6321    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632   10.0475    0.0000 C   0  0
    7.4379    9.6321    0.0000 C   0  0
    6.7126   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011378

> <Synonyms>
LMGL03011378

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011378

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24069

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6306    7.3820    0.0000 C   0  0
   19.9107    6.9676    0.0000 C   0  0  1  0  0  0
   19.1912    7.3820    0.0000 C   0  0
   18.4713    6.9676    0.0000 O   0  0
   17.7517    7.3820    0.0000 C   0  0
   17.7517    8.2138    0.0000 O   0  0
   19.4948    6.2479    0.0000 O   0  0
   18.7751    5.8320    0.0000 C   0  0
   18.7751    5.0000    0.0000 O   0  0
   18.0555    6.2479    0.0000 C   0  0
   17.0320    6.9676    0.0000 C   0  0
   20.6306    8.2131    0.0000 O   0  0
   21.2182    8.8008    0.0000 C   0  0
   21.2182    9.6319    0.0000 C   0  0
   21.9380    8.3852    0.0000 O   0  0
   17.3303    5.8320    0.0000 C   0  0
   16.6050    6.2479    0.0000 C   0  0
   15.8797    5.8320    0.0000 C   0  0
   15.1544    6.2479    0.0000 C   0  0
   14.4291    5.8320    0.0000 C   0  0
   13.7038    6.2479    0.0000 C   0  0
   12.9784    5.8320    0.0000 C   0  0
   12.2531    6.2479    0.0000 C   0  0
   11.5278    5.8320    0.0000 C   0  0
   10.8025    6.2479    0.0000 C   0  0
   10.0772    5.8320    0.0000 C   0  0
    9.3519    6.2479    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2479    0.0000 C   0  0
    7.1759    5.8320    0.0000 C   0  0
    6.4506    6.2479    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2479    0.0000 C   0  0
   16.3068    7.3820    0.0000 C   0  0
   15.5815    6.9676    0.0000 C   0  0
   14.8562    7.3820    0.0000 C   0  0
   14.1309    6.9676    0.0000 C   0  0
   13.4056    7.3820    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9549    7.3820    0.0000 C   0  0
   11.2296    7.3820    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3820    0.0000 C   0  0
    9.0537    6.9676    0.0000 C   0  0
    8.3284    7.3820    0.0000 C   0  0
    7.6031    6.9676    0.0000 C   0  0
    6.8778    7.3820    0.0000 C   0  0
    6.1524    6.9676    0.0000 C   0  0
   20.4935   10.0475    0.0000 C   0  0
   19.7682    9.6320    0.0000 C   0  0
   19.0429   10.0475    0.0000 C   0  0
   18.3176    9.6320    0.0000 C   0  0
   17.5922   10.0475    0.0000 C   0  0
   16.8669   10.0475    0.0000 C   0  0
   16.1416    9.6320    0.0000 C   0  0
   15.4163   10.0475    0.0000 C   0  0
   14.6910   10.0475    0.0000 C   0  0
   13.9657    9.6320    0.0000 C   0  0
   13.2404   10.0475    0.0000 C   0  0
   12.5150   10.0475    0.0000 C   0  0
   11.7897    9.6320    0.0000 C   0  0
   11.0644   10.0475    0.0000 C   0  0
   10.3391   10.0475    0.0000 C   0  0
    9.6138    9.6320    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632   10.0475    0.0000 C   0  0
    7.4379    9.6320    0.0000 C   0  0
    6.7125   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011379

> <Synonyms>
LMGL03011379

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011379

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24070

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.9380    7.3873    0.0000 C   0  0
   19.2166    6.9719    0.0000 C   0  0  1  0  0  0
   18.4954    7.3873    0.0000 C   0  0
   17.7740    6.9719    0.0000 O   0  0
   17.0528    7.3873    0.0000 C   0  0
   17.0528    8.2209    0.0000 O   0  0
   18.7997    6.2507    0.0000 O   0  0
   18.0785    5.8338    0.0000 C   0  0
   18.0785    5.0000    0.0000 O   0  0
   17.3573    6.2507    0.0000 C   0  0
   16.3316    6.9719    0.0000 C   0  0
   19.9380    8.2202    0.0000 O   0  0
   20.5269    8.8092    0.0000 C   0  0
   20.5269    9.6421    0.0000 C   0  0
   21.2483    8.3926    0.0000 O   0  0
   16.6305    5.8338    0.0000 C   0  0
   15.9036    6.2507    0.0000 C   0  0
   15.1767    5.8338    0.0000 C   0  0
   14.4498    6.2507    0.0000 C   0  0
   13.7229    5.8338    0.0000 C   0  0
   12.9960    6.2507    0.0000 C   0  0
   12.2691    5.8338    0.0000 C   0  0
   11.5422    6.2507    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0883    6.2507    0.0000 C   0  0
    9.3614    5.8338    0.0000 C   0  0
    8.6345    6.2507    0.0000 C   0  0
    7.9076    5.8338    0.0000 C   0  0
    7.1807    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   15.6048    7.3873    0.0000 C   0  0
   14.8779    6.9719    0.0000 C   0  0
   14.1509    7.3873    0.0000 C   0  0
   13.4240    6.9719    0.0000 C   0  0
   12.6971    7.3873    0.0000 C   0  0
   11.9702    6.9719    0.0000 C   0  0
   11.2433    7.3873    0.0000 C   0  0
   10.5164    7.3873    0.0000 C   0  0
    9.7895    6.9719    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    7.3873    0.0000 C   0  0
    7.6088    6.9719    0.0000 C   0  0
    6.8819    7.3873    0.0000 C   0  0
    6.1550    6.9719    0.0000 C   0  0
    5.4281    7.3873    0.0000 C   0  0
   19.8006   10.0586    0.0000 C   0  0
   19.0737    9.6422    0.0000 C   0  0
   18.3468   10.0586    0.0000 C   0  0
   17.6199    9.6422    0.0000 C   0  0
   16.8930   10.0586    0.0000 C   0  0
   16.1661   10.0586    0.0000 C   0  0
   15.4392    9.6422    0.0000 C   0  0
   14.7123   10.0586    0.0000 C   0  0
   13.9854   10.0586    0.0000 C   0  0
   13.2585    9.6422    0.0000 C   0  0
   12.5316   10.0586    0.0000 C   0  0
   11.8047   10.0586    0.0000 C   0  0
   11.0777    9.6422    0.0000 C   0  0
   10.3508   10.0586    0.0000 C   0  0
    9.6239   10.0586    0.0000 C   0  0
    8.8970    9.6422    0.0000 C   0  0
    8.1701   10.0586    0.0000 C   0  0
    7.4432   10.0586    0.0000 C   0  0
    6.7163    9.6422    0.0000 C   0  0
    5.9894   10.0586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011380

> <Synonyms>
LMGL03011380

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011380

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24071

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2682    7.3922    0.0000 C   0  0
   19.5452    6.9760    0.0000 C   0  0  1  0  0  0
   18.8226    7.3922    0.0000 C   0  0
   18.0997    6.9760    0.0000 O   0  0
   17.3770    7.3922    0.0000 C   0  0
   17.3770    8.2275    0.0000 O   0  0
   19.1275    6.2533    0.0000 O   0  0
   18.4048    5.8355    0.0000 C   0  0
   18.4048    5.0000    0.0000 O   0  0
   17.6821    6.2533    0.0000 C   0  0
   16.6543    6.9760    0.0000 C   0  0
   20.2682    8.2268    0.0000 O   0  0
   20.8583    8.8170    0.0000 C   0  0
   20.8583    9.6516    0.0000 C   0  0
   21.5811    8.3996    0.0000 O   0  0
   16.9538    5.8355    0.0000 C   0  0
   16.2254    6.2533    0.0000 C   0  0
   15.4970    5.8355    0.0000 C   0  0
   14.7686    6.2533    0.0000 C   0  0
   14.0402    5.8355    0.0000 C   0  0
   13.3118    6.2533    0.0000 C   0  0
   12.5834    5.8355    0.0000 C   0  0
   11.8551    5.8355    0.0000 C   0  0
   11.1267    6.2533    0.0000 C   0  0
   10.3983    5.8355    0.0000 C   0  0
    9.6699    5.8355    0.0000 C   0  0
    8.9415    6.2533    0.0000 C   0  0
    8.2131    5.8355    0.0000 C   0  0
    7.4847    5.8355    0.0000 C   0  0
    6.7563    6.2533    0.0000 C   0  0
    6.0279    5.8355    0.0000 C   0  0
   15.9260    7.3922    0.0000 C   0  0
   15.1976    6.9760    0.0000 C   0  0
   14.4692    7.3922    0.0000 C   0  0
   13.7408    6.9760    0.0000 C   0  0
   13.0124    7.3922    0.0000 C   0  0
   12.2840    6.9760    0.0000 C   0  0
   11.5556    7.3922    0.0000 C   0  0
   10.8272    6.9760    0.0000 C   0  0
   10.0988    7.3922    0.0000 C   0  0
    9.3704    6.9760    0.0000 C   0  0
    8.6420    7.3922    0.0000 C   0  0
    7.9136    6.9760    0.0000 C   0  0
    7.1852    7.3922    0.0000 C   0  0
    6.4568    6.9760    0.0000 C   0  0
    5.7284    7.3922    0.0000 C   0  0
    5.0000    6.9760    0.0000 C   0  0
   20.1305   10.0690    0.0000 C   0  0
   19.4021    9.6517    0.0000 C   0  0
   18.6737   10.0690    0.0000 C   0  0
   17.9453    9.6517    0.0000 C   0  0
   17.2169   10.0690    0.0000 C   0  0
   16.4885   10.0690    0.0000 C   0  0
   15.7601    9.6517    0.0000 C   0  0
   15.0317   10.0690    0.0000 C   0  0
   14.3033   10.0690    0.0000 C   0  0
   13.5749    9.6517    0.0000 C   0  0
   12.8465   10.0690    0.0000 C   0  0
   12.1181   10.0690    0.0000 C   0  0
   11.3897    9.6517    0.0000 C   0  0
   10.6613   10.0690    0.0000 C   0  0
    9.9329   10.0690    0.0000 C   0  0
    9.2045    9.6517    0.0000 C   0  0
    8.4761   10.0690    0.0000 C   0  0
    7.7477   10.0690    0.0000 C   0  0
    7.0193    9.6517    0.0000 C   0  0
    6.2909   10.0690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011381

> <Synonyms>
LMGL03011381

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011381

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24072

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2680    7.3922    0.0000 C   0  0
   19.5450    6.9760    0.0000 C   0  0  1  0  0  0
   18.8224    7.3922    0.0000 C   0  0
   18.0995    6.9760    0.0000 O   0  0
   17.3769    7.3922    0.0000 C   0  0
   17.3769    8.2275    0.0000 O   0  0
   19.1273    6.2532    0.0000 O   0  0
   18.4046    5.8355    0.0000 C   0  0
   18.4046    5.0000    0.0000 O   0  0
   17.6820    6.2532    0.0000 C   0  0
   16.6541    6.9760    0.0000 C   0  0
   20.2680    8.2268    0.0000 O   0  0
   20.8581    8.8170    0.0000 C   0  0
   20.8581    9.6516    0.0000 C   0  0
   21.5809    8.3996    0.0000 O   0  0
   16.9537    5.8355    0.0000 C   0  0
   16.2253    6.2532    0.0000 C   0  0
   15.4969    5.8355    0.0000 C   0  0
   14.7685    6.2532    0.0000 C   0  0
   14.0401    5.8355    0.0000 C   0  0
   13.3117    6.2532    0.0000 C   0  0
   12.5833    5.8355    0.0000 C   0  0
   11.8550    5.8355    0.0000 C   0  0
   11.1266    6.2532    0.0000 C   0  0
   10.3982    5.8355    0.0000 C   0  0
    9.6698    5.8355    0.0000 C   0  0
    8.9414    6.2532    0.0000 C   0  0
    8.2130    5.8355    0.0000 C   0  0
    7.4846    6.2532    0.0000 C   0  0
    6.7562    5.8355    0.0000 C   0  0
    6.0278    6.2532    0.0000 C   0  0
   15.9258    7.3922    0.0000 C   0  0
   15.1975    6.9760    0.0000 C   0  0
   14.4691    7.3922    0.0000 C   0  0
   13.7407    6.9760    0.0000 C   0  0
   13.0123    7.3922    0.0000 C   0  0
   12.2839    6.9760    0.0000 C   0  0
   11.5555    7.3922    0.0000 C   0  0
   10.8271    7.3922    0.0000 C   0  0
   10.0987    6.9760    0.0000 C   0  0
    9.3703    7.3922    0.0000 C   0  0
    8.6419    6.9760    0.0000 C   0  0
    7.9136    7.3922    0.0000 C   0  0
    7.1852    6.9760    0.0000 C   0  0
    6.4568    7.3922    0.0000 C   0  0
    5.7284    6.9760    0.0000 C   0  0
    5.0000    7.3922    0.0000 C   0  0
   20.1303   10.0689    0.0000 C   0  0
   19.4019    9.6517    0.0000 C   0  0
   18.6735   10.0689    0.0000 C   0  0
   17.9451    9.6517    0.0000 C   0  0
   17.2167   10.0689    0.0000 C   0  0
   16.4883   10.0689    0.0000 C   0  0
   15.7599    9.6517    0.0000 C   0  0
   15.0315   10.0689    0.0000 C   0  0
   14.3032   10.0689    0.0000 C   0  0
   13.5748    9.6517    0.0000 C   0  0
   12.8464   10.0689    0.0000 C   0  0
   12.1180   10.0689    0.0000 C   0  0
   11.3896    9.6517    0.0000 C   0  0
   10.6612   10.0689    0.0000 C   0  0
    9.9328   10.0689    0.0000 C   0  0
    9.2044    9.6517    0.0000 C   0  0
    8.4760   10.0689    0.0000 C   0  0
    7.7476   10.0689    0.0000 C   0  0
    7.0193    9.6517    0.0000 C   0  0
    6.2909   10.0689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011382

> <Synonyms>
LMGL03011382

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011382

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24073

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6966    7.3921    0.0000 C   0  0
   19.9737    6.9759    0.0000 C   0  0  1  0  0  0
   19.2511    7.3921    0.0000 C   0  0
   18.5282    6.9759    0.0000 O   0  0
   17.8056    7.3921    0.0000 C   0  0
   17.8056    8.2274    0.0000 O   0  0
   19.5560    6.2532    0.0000 O   0  0
   18.8333    5.8355    0.0000 C   0  0
   18.8333    5.0000    0.0000 O   0  0
   18.1107    6.2532    0.0000 C   0  0
   17.0829    6.9759    0.0000 C   0  0
   20.6966    8.2267    0.0000 O   0  0
   21.2867    8.8169    0.0000 C   0  0
   21.2867    9.6515    0.0000 C   0  0
   22.0095    8.3995    0.0000 O   0  0
   17.3824    5.8355    0.0000 C   0  0
   16.6540    6.2532    0.0000 C   0  0
   15.9256    5.8355    0.0000 C   0  0
   15.1973    6.2532    0.0000 C   0  0
   14.4689    5.8355    0.0000 C   0  0
   13.7405    6.2532    0.0000 C   0  0
   13.0121    5.8355    0.0000 C   0  0
   12.2838    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4568    6.2532    0.0000 C   0  0
    5.7284    5.8355    0.0000 C   0  0
    5.0000    6.2532    0.0000 C   0  0
   16.3546    7.3921    0.0000 C   0  0
   15.6262    6.9759    0.0000 C   0  0
   14.8978    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4411    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9843    7.3921    0.0000 C   0  0
   11.2559    6.9759    0.0000 C   0  0
   10.5276    7.3921    0.0000 C   0  0
    9.7992    6.9759    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3424    6.9759    0.0000 C   0  0
    7.6141    7.3921    0.0000 C   0  0
    6.8857    6.9759    0.0000 C   0  0
   20.5589   10.0688    0.0000 C   0  0
   19.8306    9.6516    0.0000 C   0  0
   19.1022    9.6516    0.0000 C   0  0
   18.3738   10.0688    0.0000 C   0  0
   17.6454    9.6516    0.0000 C   0  0
   16.9170    9.6516    0.0000 C   0  0
   16.1887   10.0688    0.0000 C   0  0
   15.4603    9.6516    0.0000 C   0  0
   14.7319    9.6516    0.0000 C   0  0
   14.0035   10.0688    0.0000 C   0  0
   13.2752    9.6516    0.0000 C   0  0
   12.5468    9.6516    0.0000 C   0  0
   11.8184   10.0688    0.0000 C   0  0
   11.0900    9.6516    0.0000 C   0  0
   10.3617    9.6516    0.0000 C   0  0
    9.6333   10.0688    0.0000 C   0  0
    8.9049    9.6516    0.0000 C   0  0
    8.1765    9.6516    0.0000 C   0  0
    7.4482   10.0688    0.0000 C   0  0
    6.7198    9.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011383

> <Synonyms>
LMGL03011383

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011383

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24074

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6964    7.3921    0.0000 C   0  0
   19.9735    6.9759    0.0000 C   0  0  1  0  0  0
   19.2509    7.3921    0.0000 C   0  0
   18.5280    6.9759    0.0000 O   0  0
   17.8054    7.3921    0.0000 C   0  0
   17.8054    8.2274    0.0000 O   0  0
   19.5558    6.2532    0.0000 O   0  0
   18.8331    5.8355    0.0000 C   0  0
   18.8331    5.0000    0.0000 O   0  0
   18.1105    6.2532    0.0000 C   0  0
   17.0827    6.9759    0.0000 C   0  0
   20.6964    8.2267    0.0000 O   0  0
   21.2865    8.8168    0.0000 C   0  0
   21.2865    9.6514    0.0000 C   0  0
   22.0093    8.3994    0.0000 O   0  0
   17.3822    5.8355    0.0000 C   0  0
   16.6539    6.2532    0.0000 C   0  0
   15.9255    5.8355    0.0000 C   0  0
   15.1971    6.2532    0.0000 C   0  0
   14.4688    5.8355    0.0000 C   0  0
   13.7404    6.2532    0.0000 C   0  0
   13.0120    5.8355    0.0000 C   0  0
   12.2837    6.2532    0.0000 C   0  0
   11.5553    5.8355    0.0000 C   0  0
   10.8269    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3702    5.8355    0.0000 C   0  0
    8.6418    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4567    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3544    7.3921    0.0000 C   0  0
   15.6261    6.9759    0.0000 C   0  0
   14.8977    7.3921    0.0000 C   0  0
   14.1693    6.9759    0.0000 C   0  0
   13.4410    7.3921    0.0000 C   0  0
   12.7126    6.9759    0.0000 C   0  0
   11.9842    7.3921    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    6.9759    0.0000 C   0  0
    9.7991    7.3921    0.0000 C   0  0
    9.0708    6.9759    0.0000 C   0  0
    8.3424    7.3921    0.0000 C   0  0
    7.6140    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
   20.5587   10.0687    0.0000 C   0  0
   19.8304    9.6515    0.0000 C   0  0
   19.1020    9.6515    0.0000 C   0  0
   18.3736   10.0687    0.0000 C   0  0
   17.6453    9.6515    0.0000 C   0  0
   16.9169    9.6515    0.0000 C   0  0
   16.1885   10.0687    0.0000 C   0  0
   15.4602    9.6515    0.0000 C   0  0
   14.7318    9.6515    0.0000 C   0  0
   14.0034   10.0687    0.0000 C   0  0
   13.2751    9.6515    0.0000 C   0  0
   12.5467    9.6515    0.0000 C   0  0
   11.8183   10.0687    0.0000 C   0  0
   11.0900    9.6515    0.0000 C   0  0
   10.3616    9.6515    0.0000 C   0  0
    9.6332   10.0687    0.0000 C   0  0
    8.9049    9.6515    0.0000 C   0  0
    8.1765    9.6515    0.0000 C   0  0
    7.4481   10.0687    0.0000 C   0  0
    6.7198    9.6515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011384

> <Synonyms>
LMGL03011384

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011384

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24075

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6307    7.3821    0.0000 C   0  0
   19.9109    6.9676    0.0000 C   0  0  1  0  0  0
   19.1913    7.3821    0.0000 C   0  0
   18.4714    6.9676    0.0000 O   0  0
   17.7518    7.3821    0.0000 C   0  0
   17.7518    8.2139    0.0000 O   0  0
   19.4949    6.2480    0.0000 O   0  0
   18.7752    5.8320    0.0000 C   0  0
   18.7752    5.0000    0.0000 O   0  0
   18.0557    6.2480    0.0000 C   0  0
   17.0321    6.9676    0.0000 C   0  0
   20.6307    8.2132    0.0000 O   0  0
   21.2183    8.8009    0.0000 C   0  0
   21.2183    9.6320    0.0000 C   0  0
   21.9381    8.3852    0.0000 O   0  0
   17.3304    5.8320    0.0000 C   0  0
   16.6051    6.2480    0.0000 C   0  0
   15.8798    5.8320    0.0000 C   0  0
   15.1545    6.2480    0.0000 C   0  0
   14.4292    5.8320    0.0000 C   0  0
   13.7038    6.2480    0.0000 C   0  0
   12.9785    5.8320    0.0000 C   0  0
   12.2532    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    6.2480    0.0000 C   0  0
   10.0772    5.8320    0.0000 C   0  0
    9.3519    6.2480    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4506    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3069    7.3821    0.0000 C   0  0
   15.5816    6.9676    0.0000 C   0  0
   14.8563    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4056    7.3821    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    6.9676    0.0000 C   0  0
   10.5044    7.3821    0.0000 C   0  0
    9.7790    6.9676    0.0000 C   0  0
    9.0537    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4936   10.0475    0.0000 C   0  0
   19.7683    9.6321    0.0000 C   0  0
   19.0430    9.6321    0.0000 C   0  0
   18.3177   10.0475    0.0000 C   0  0
   17.5924    9.6321    0.0000 C   0  0
   16.8670    9.6321    0.0000 C   0  0
   16.1417   10.0475    0.0000 C   0  0
   15.4164    9.6321    0.0000 C   0  0
   14.6911    9.6321    0.0000 C   0  0
   13.9658   10.0475    0.0000 C   0  0
   13.2404    9.6321    0.0000 C   0  0
   12.5151    9.6321    0.0000 C   0  0
   11.7898   10.0475    0.0000 C   0  0
   11.0645    9.6321    0.0000 C   0  0
   10.3392    9.6321    0.0000 C   0  0
    9.6138   10.0475    0.0000 C   0  0
    8.8885    9.6321    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0475    0.0000 C   0  0
    6.7126    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011385

> <Synonyms>
LMGL03011385

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011385

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24076

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.9382    7.3873    0.0000 C   0  0
   19.2167    6.9720    0.0000 C   0  0  1  0  0  0
   18.4955    7.3873    0.0000 C   0  0
   17.7741    6.9720    0.0000 O   0  0
   17.0529    7.3873    0.0000 C   0  0
   17.0529    8.2209    0.0000 O   0  0
   18.7998    6.2507    0.0000 O   0  0
   18.0786    5.8338    0.0000 C   0  0
   18.0786    5.0000    0.0000 O   0  0
   17.3574    6.2507    0.0000 C   0  0
   16.3317    6.9720    0.0000 C   0  0
   19.9382    8.2202    0.0000 O   0  0
   20.5271    8.8092    0.0000 C   0  0
   20.5271    9.6421    0.0000 C   0  0
   21.2484    8.3927    0.0000 O   0  0
   16.6306    5.8338    0.0000 C   0  0
   15.9037    6.2507    0.0000 C   0  0
   15.1768    5.8338    0.0000 C   0  0
   14.4499    6.2507    0.0000 C   0  0
   13.7230    5.8338    0.0000 C   0  0
   12.9960    6.2507    0.0000 C   0  0
   12.2691    5.8338    0.0000 C   0  0
   11.5422    6.2507    0.0000 C   0  0
   10.8153    5.8338    0.0000 C   0  0
   10.0884    6.2507    0.0000 C   0  0
    9.3615    5.8338    0.0000 C   0  0
    8.6346    6.2507    0.0000 C   0  0
    7.9077    5.8338    0.0000 C   0  0
    7.1807    6.2507    0.0000 C   0  0
    6.4538    5.8338    0.0000 C   0  0
    5.7269    6.2507    0.0000 C   0  0
    5.0000    5.8338    0.0000 C   0  0
   15.6049    7.3873    0.0000 C   0  0
   14.8779    6.9720    0.0000 C   0  0
   14.1510    7.3873    0.0000 C   0  0
   13.4241    6.9720    0.0000 C   0  0
   12.6972    7.3873    0.0000 C   0  0
   11.9703    6.9720    0.0000 C   0  0
   11.2434    7.3873    0.0000 C   0  0
   10.5165    7.3873    0.0000 C   0  0
    9.7896    6.9720    0.0000 C   0  0
    9.0626    7.3873    0.0000 C   0  0
    8.3357    6.9720    0.0000 C   0  0
    7.6088    7.3873    0.0000 C   0  0
    6.8819    6.9720    0.0000 C   0  0
    6.1550    7.3873    0.0000 C   0  0
    5.4281    6.9720    0.0000 C   0  0
   19.8008   10.0586    0.0000 C   0  0
   19.0738    9.6422    0.0000 C   0  0
   18.3469    9.6422    0.0000 C   0  0
   17.6200   10.0586    0.0000 C   0  0
   16.8931    9.6422    0.0000 C   0  0
   16.1662    9.6422    0.0000 C   0  0
   15.4393   10.0586    0.0000 C   0  0
   14.7124    9.6422    0.0000 C   0  0
   13.9855    9.6422    0.0000 C   0  0
   13.2585   10.0586    0.0000 C   0  0
   12.5316    9.6422    0.0000 C   0  0
   11.8047    9.6422    0.0000 C   0  0
   11.0778   10.0586    0.0000 C   0  0
   10.3509    9.6422    0.0000 C   0  0
    9.6240    9.6422    0.0000 C   0  0
    8.8971   10.0586    0.0000 C   0  0
    8.1701    9.6422    0.0000 C   0  0
    7.4432    9.6422    0.0000 C   0  0
    6.7163   10.0586    0.0000 C   0  0
    5.9894    9.6422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011386

> <Synonyms>
LMGL03011386

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011386

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24077

> <Molecular_Formula>
C61H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.78329

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   19.6327    7.4075    0.0000 C   0  0
   18.9052    6.9886    0.0000 C   0  0  1  0  0  0
   18.1779    7.4075    0.0000 C   0  0
   17.4504    6.9886    0.0000 O   0  0
   16.7231    7.4075    0.0000 C   0  0
   16.7231    8.2482    0.0000 O   0  0
   18.4848    6.2613    0.0000 O   0  0
   17.7574    5.8409    0.0000 C   0  0
   17.7574    5.0000    0.0000 O   0  0
   17.0302    6.2613    0.0000 C   0  0
   15.9958    6.9886    0.0000 C   0  0
   19.6327    8.2474    0.0000 O   0  0
   20.2266    8.8414    0.0000 C   0  0
   20.2266    9.6814    0.0000 C   0  0
   20.9541    8.4213    0.0000 O   0  0
   16.2972    5.8409    0.0000 C   0  0
   15.5642    6.2613    0.0000 C   0  0
   14.8311    5.8409    0.0000 C   0  0
   14.0981    6.2613    0.0000 C   0  0
   13.3650    5.8409    0.0000 C   0  0
   12.6319    6.2613    0.0000 C   0  0
   11.8989    5.8409    0.0000 C   0  0
   11.1658    5.8409    0.0000 C   0  0
   10.4328    6.2613    0.0000 C   0  0
    9.6997    5.8409    0.0000 C   0  0
    8.9667    5.8409    0.0000 C   0  0
    8.2336    6.2613    0.0000 C   0  0
    7.5005    5.8409    0.0000 C   0  0
    6.7675    5.8409    0.0000 C   0  0
    6.0344    6.2613    0.0000 C   0  0
    5.3014    5.8409    0.0000 C   0  0
   15.2628    7.4075    0.0000 C   0  0
   14.5297    6.9886    0.0000 C   0  0
   13.7967    7.4075    0.0000 C   0  0
   13.0636    6.9886    0.0000 C   0  0
   12.3306    7.4075    0.0000 C   0  0
   11.5975    6.9886    0.0000 C   0  0
   10.8645    7.4075    0.0000 C   0  0
   10.1314    7.4075    0.0000 C   0  0
    9.3983    6.9886    0.0000 C   0  0
    8.6653    7.4075    0.0000 C   0  0
    7.9322    7.4075    0.0000 C   0  0
    7.1992    6.9886    0.0000 C   0  0
    6.4661    7.4075    0.0000 C   0  0
    5.7331    6.9886    0.0000 C   0  0
    5.0000    7.4075    0.0000 C   0  0
   19.4942   10.1014    0.0000 C   0  0
   18.7611    9.6815    0.0000 C   0  0
   18.0281    9.6815    0.0000 C   0  0
   17.2950   10.1014    0.0000 C   0  0
   16.5619    9.6815    0.0000 C   0  0
   15.8289    9.6815    0.0000 C   0  0
   15.0958   10.1014    0.0000 C   0  0
   14.3628    9.6815    0.0000 C   0  0
   13.6297    9.6815    0.0000 C   0  0
   12.8967   10.1014    0.0000 C   0  0
   12.1636    9.6815    0.0000 C   0  0
   11.4305    9.6815    0.0000 C   0  0
   10.6975   10.1014    0.0000 C   0  0
    9.9644    9.6815    0.0000 C   0  0
    9.2314    9.6815    0.0000 C   0  0
    8.4983   10.1014    0.0000 C   0  0
    7.7653    9.6815    0.0000 C   0  0
    7.0322    9.6815    0.0000 C   0  0
    6.2991   10.1014    0.0000 C   0  0
    5.5661    9.6815    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011387

> <Synonyms>
LMGL03011387

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011387

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24078

> <Molecular_Formula>
C60H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.70504

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2681    7.3922    0.0000 C   0  0
   19.5452    6.9760    0.0000 C   0  0  1  0  0  0
   18.8225    7.3922    0.0000 C   0  0
   18.0996    6.9760    0.0000 O   0  0
   17.3770    7.3922    0.0000 C   0  0
   17.3770    8.2275    0.0000 O   0  0
   19.1274    6.2532    0.0000 O   0  0
   18.4047    5.8355    0.0000 C   0  0
   18.4047    5.0000    0.0000 O   0  0
   17.6821    6.2532    0.0000 C   0  0
   16.6542    6.9760    0.0000 C   0  0
   20.2681    8.2268    0.0000 O   0  0
   20.8582    8.8170    0.0000 C   0  0
   20.8582    9.6516    0.0000 C   0  0
   21.5810    8.3996    0.0000 O   0  0
   16.9538    5.8355    0.0000 C   0  0
   16.2254    6.2532    0.0000 C   0  0
   15.4970    5.8355    0.0000 C   0  0
   14.7686    6.2532    0.0000 C   0  0
   14.0402    5.8355    0.0000 C   0  0
   13.3118    6.2532    0.0000 C   0  0
   12.5834    5.8355    0.0000 C   0  0
   11.8550    5.8355    0.0000 C   0  0
   11.1266    6.2532    0.0000 C   0  0
   10.3982    5.8355    0.0000 C   0  0
    9.6698    5.8355    0.0000 C   0  0
    8.9414    6.2532    0.0000 C   0  0
    8.2130    5.8355    0.0000 C   0  0
    7.4846    6.2532    0.0000 C   0  0
    6.7562    5.8355    0.0000 C   0  0
    6.0278    6.2532    0.0000 C   0  0
   15.9259    7.3922    0.0000 C   0  0
   15.1975    6.9760    0.0000 C   0  0
   14.4692    7.3922    0.0000 C   0  0
   13.7408    6.9760    0.0000 C   0  0
   13.0124    7.3922    0.0000 C   0  0
   12.2840    6.9760    0.0000 C   0  0
   11.5556    7.3922    0.0000 C   0  0
   10.8272    6.9760    0.0000 C   0  0
   10.0988    7.3922    0.0000 C   0  0
    9.3704    6.9760    0.0000 C   0  0
    8.6420    7.3922    0.0000 C   0  0
    7.9136    6.9760    0.0000 C   0  0
    7.1852    7.3922    0.0000 C   0  0
    6.4568    6.9760    0.0000 C   0  0
    5.7284    7.3922    0.0000 C   0  0
    5.0000    6.9760    0.0000 C   0  0
   20.1304   10.0689    0.0000 C   0  0
   19.4020    9.6517    0.0000 C   0  0
   18.6736    9.6517    0.0000 C   0  0
   17.9452   10.0689    0.0000 C   0  0
   17.2168    9.6517    0.0000 C   0  0
   16.4884    9.6517    0.0000 C   0  0
   15.7600   10.0689    0.0000 C   0  0
   15.0316    9.6517    0.0000 C   0  0
   14.3032    9.6517    0.0000 C   0  0
   13.5748   10.0689    0.0000 C   0  0
   12.8464    9.6517    0.0000 C   0  0
   12.1181    9.6517    0.0000 C   0  0
   11.3897   10.0689    0.0000 C   0  0
   10.6613    9.6517    0.0000 C   0  0
    9.9329    9.6517    0.0000 C   0  0
    9.2045   10.0689    0.0000 C   0  0
    8.4761    9.6517    0.0000 C   0  0
    7.7477    9.6517    0.0000 C   0  0
    7.0193   10.0689    0.0000 C   0  0
    6.2909    9.6517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011388

> <Synonyms>
LMGL03011388

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011388

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24079

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6514    7.3817    0.0000 C   0  0
   20.9316    6.9673    0.0000 C   0  0  1  0  0  0
   20.2121    7.3817    0.0000 C   0  0
   19.4924    6.9673    0.0000 O   0  0
   18.7729    7.3817    0.0000 C   0  0
   18.7729    8.2133    0.0000 O   0  0
   20.5157    6.2477    0.0000 O   0  0
   19.7962    5.8319    0.0000 C   0  0
   19.7962    5.0000    0.0000 O   0  0
   19.0767    6.2477    0.0000 C   0  0
   18.0534    6.9673    0.0000 C   0  0
   21.6514    8.2126    0.0000 O   0  0
   22.2389    8.8002    0.0000 C   0  0
   22.2389    9.6312    0.0000 C   0  0
   22.9585    8.3846    0.0000 O   0  0
   18.3516    5.8319    0.0000 C   0  0
   17.6264    6.2477    0.0000 C   0  0
   16.9012    5.8319    0.0000 C   0  0
   16.1760    6.2477    0.0000 C   0  0
   15.4508    5.8319    0.0000 C   0  0
   14.7257    6.2477    0.0000 C   0  0
   14.0005    5.8319    0.0000 C   0  0
   13.2753    6.2477    0.0000 C   0  0
   12.5501    5.8319    0.0000 C   0  0
   11.8249    5.8319    0.0000 C   0  0
   11.0997    6.2477    0.0000 C   0  0
   10.3745    5.8319    0.0000 C   0  0
    9.6493    5.8319    0.0000 C   0  0
    8.9241    6.2477    0.0000 C   0  0
    8.1989    5.8319    0.0000 C   0  0
    7.4737    6.2477    0.0000 C   0  0
    6.7485    5.8319    0.0000 C   0  0
    6.0233    6.2477    0.0000 C   0  0
   17.3283    7.3817    0.0000 C   0  0
   16.6031    6.9673    0.0000 C   0  0
   15.8779    7.3817    0.0000 C   0  0
   15.1527    6.9673    0.0000 C   0  0
   14.4275    7.3817    0.0000 C   0  0
   13.7023    6.9673    0.0000 C   0  0
   12.9771    7.3817    0.0000 C   0  0
   12.2519    6.9673    0.0000 C   0  0
   11.5267    7.3817    0.0000 C   0  0
   10.8016    7.3817    0.0000 C   0  0
   10.0764    6.9673    0.0000 C   0  0
    9.3512    7.3817    0.0000 C   0  0
    8.6260    7.3817    0.0000 C   0  0
    7.9008    6.9673    0.0000 C   0  0
    7.1756    7.3817    0.0000 C   0  0
    6.4504    6.9673    0.0000 C   0  0
    5.7252    7.3817    0.0000 C   0  0
    5.0000    6.9673    0.0000 C   0  0
   21.5143   10.0466    0.0000 C   0  0
   20.7891    9.6313    0.0000 C   0  0
   20.0639   10.0466    0.0000 C   0  0
   19.3387    9.6313    0.0000 C   0  0
   18.6135   10.0466    0.0000 C   0  0
   17.8883    9.6313    0.0000 C   0  0
   17.1631   10.0466    0.0000 C   0  0
   16.4379    9.6313    0.0000 C   0  0
   15.7127   10.0466    0.0000 C   0  0
   14.9875   10.0466    0.0000 C   0  0
   14.2623    9.6313    0.0000 C   0  0
   13.5371   10.0466    0.0000 C   0  0
   12.8119   10.0466    0.0000 C   0  0
   12.0868    9.6313    0.0000 C   0  0
   11.3616   10.0466    0.0000 C   0  0
   10.6364    9.6313    0.0000 C   0  0
    9.9112   10.0466    0.0000 C   0  0
    9.1860    9.6313    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011390

> <Synonyms>
LMGL03011390

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011390

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24080

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6517    7.3817    0.0000 C   0  0
   20.9320    6.9673    0.0000 C   0  0  1  0  0  0
   20.2125    7.3817    0.0000 C   0  0
   19.4927    6.9673    0.0000 O   0  0
   18.7732    7.3817    0.0000 C   0  0
   18.7732    8.2134    0.0000 O   0  0
   20.5161    6.2478    0.0000 O   0  0
   19.7965    5.8319    0.0000 C   0  0
   19.7965    5.0000    0.0000 O   0  0
   19.0770    6.2478    0.0000 C   0  0
   18.0537    6.9673    0.0000 C   0  0
   21.6517    8.2127    0.0000 O   0  0
   22.2392    8.8003    0.0000 C   0  0
   22.2392    9.6313    0.0000 C   0  0
   22.9589    8.3847    0.0000 O   0  0
   18.3519    5.8319    0.0000 C   0  0
   17.6267    6.2478    0.0000 C   0  0
   16.9015    5.8319    0.0000 C   0  0
   16.1763    6.2478    0.0000 C   0  0
   15.4511    5.8319    0.0000 C   0  0
   14.7259    6.2478    0.0000 C   0  0
   14.0007    6.2478    0.0000 C   0  0
   13.2754    5.8319    0.0000 C   0  0
   12.5502    6.2478    0.0000 C   0  0
   11.8250    6.2478    0.0000 C   0  0
   11.0998    5.8319    0.0000 C   0  0
   10.3746    6.2478    0.0000 C   0  0
    9.6494    6.2478    0.0000 C   0  0
    8.9242    5.8319    0.0000 C   0  0
    8.1990    6.2478    0.0000 C   0  0
    7.4738    5.8319    0.0000 C   0  0
    6.7486    6.2478    0.0000 C   0  0
    6.0234    5.8319    0.0000 C   0  0
   17.3286    7.3817    0.0000 C   0  0
   16.6034    6.9673    0.0000 C   0  0
   15.8781    7.3817    0.0000 C   0  0
   15.1529    6.9673    0.0000 C   0  0
   14.4277    7.3817    0.0000 C   0  0
   13.7025    6.9673    0.0000 C   0  0
   12.9773    7.3817    0.0000 C   0  0
   12.2521    6.9673    0.0000 C   0  0
   11.5269    7.3817    0.0000 C   0  0
   10.8017    6.9673    0.0000 C   0  0
   10.0765    7.3817    0.0000 C   0  0
    9.3513    6.9673    0.0000 C   0  0
    8.6260    7.3817    0.0000 C   0  0
    7.9008    6.9673    0.0000 C   0  0
    7.1756    7.3817    0.0000 C   0  0
    6.4504    6.9673    0.0000 C   0  0
    5.7252    7.3817    0.0000 C   0  0
    5.0000    6.9673    0.0000 C   0  0
   21.5146   10.0468    0.0000 C   0  0
   20.7894    9.6314    0.0000 C   0  0
   20.0642   10.0468    0.0000 C   0  0
   19.3390    9.6314    0.0000 C   0  0
   18.6138   10.0468    0.0000 C   0  0
   17.8886    9.6314    0.0000 C   0  0
   17.1634    9.6314    0.0000 C   0  0
   16.4382   10.0468    0.0000 C   0  0
   15.7130    9.6314    0.0000 C   0  0
   14.9878    9.6314    0.0000 C   0  0
   14.2625   10.0468    0.0000 C   0  0
   13.5373    9.6314    0.0000 C   0  0
   12.8121    9.6314    0.0000 C   0  0
   12.0869   10.0468    0.0000 C   0  0
   11.3617    9.6314    0.0000 C   0  0
   10.6365   10.0468    0.0000 C   0  0
    9.9113    9.6314    0.0000 C   0  0
    9.1861   10.0468    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011391

> <Synonyms>
LMGL03011391

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011391

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24081

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6515    7.3817    0.0000 C   0  0
   20.9317    6.9673    0.0000 C   0  0  1  0  0  0
   20.2123    7.3817    0.0000 C   0  0
   19.4925    6.9673    0.0000 O   0  0
   18.7731    7.3817    0.0000 C   0  0
   18.7731    8.2133    0.0000 O   0  0
   20.5159    6.2477    0.0000 O   0  0
   19.7963    5.8319    0.0000 C   0  0
   19.7963    5.0000    0.0000 O   0  0
   19.0768    6.2477    0.0000 C   0  0
   18.0535    6.9673    0.0000 C   0  0
   21.6515    8.2126    0.0000 O   0  0
   22.2390    8.8003    0.0000 C   0  0
   22.2390    9.6312    0.0000 C   0  0
   22.9587    8.3847    0.0000 O   0  0
   18.3517    5.8319    0.0000 C   0  0
   17.6265    6.2477    0.0000 C   0  0
   16.9013    5.8319    0.0000 C   0  0
   16.1761    6.2477    0.0000 C   0  0
   15.4509    5.8319    0.0000 C   0  0
   14.7257    6.2477    0.0000 C   0  0
   14.0005    5.8319    0.0000 C   0  0
   13.2753    6.2477    0.0000 C   0  0
   12.5501    5.8319    0.0000 C   0  0
   11.8249    5.8319    0.0000 C   0  0
   11.0997    6.2477    0.0000 C   0  0
   10.3745    5.8319    0.0000 C   0  0
    9.6493    5.8319    0.0000 C   0  0
    8.9241    6.2477    0.0000 C   0  0
    8.1989    5.8319    0.0000 C   0  0
    7.4737    6.2477    0.0000 C   0  0
    6.7485    5.8319    0.0000 C   0  0
    6.0233    6.2477    0.0000 C   0  0
   17.3284    7.3817    0.0000 C   0  0
   16.6032    6.9673    0.0000 C   0  0
   15.8780    7.3817    0.0000 C   0  0
   15.1528    6.9673    0.0000 C   0  0
   14.4276    7.3817    0.0000 C   0  0
   13.7024    6.9673    0.0000 C   0  0
   12.9772    7.3817    0.0000 C   0  0
   12.2520    6.9673    0.0000 C   0  0
   11.5268    7.3817    0.0000 C   0  0
   10.8016    7.3817    0.0000 C   0  0
   10.0764    6.9673    0.0000 C   0  0
    9.3512    7.3817    0.0000 C   0  0
    8.6260    6.9673    0.0000 C   0  0
    7.9008    7.3817    0.0000 C   0  0
    7.1756    6.9673    0.0000 C   0  0
    6.4504    7.3817    0.0000 C   0  0
    5.7252    6.9673    0.0000 C   0  0
    5.0000    7.3817    0.0000 C   0  0
   21.5144   10.0467    0.0000 C   0  0
   20.7892    9.6313    0.0000 C   0  0
   20.0640   10.0467    0.0000 C   0  0
   19.3388    9.6313    0.0000 C   0  0
   18.6136   10.0467    0.0000 C   0  0
   17.8884    9.6313    0.0000 C   0  0
   17.1632    9.6313    0.0000 C   0  0
   16.4380   10.0467    0.0000 C   0  0
   15.7128    9.6313    0.0000 C   0  0
   14.9876    9.6313    0.0000 C   0  0
   14.2624   10.0467    0.0000 C   0  0
   13.5372    9.6313    0.0000 C   0  0
   12.8120    9.6313    0.0000 C   0  0
   12.0868   10.0467    0.0000 C   0  0
   11.3616    9.6313    0.0000 C   0  0
   10.6364   10.0467    0.0000 C   0  0
    9.9112    9.6313    0.0000 C   0  0
    9.1860   10.0467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011392

> <Synonyms>
LMGL03011392

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011392

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24082

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7918    7.4066    0.0000 C   0  0
   20.0645    6.9879    0.0000 C   0  0  1  0  0  0
   19.3375    7.4066    0.0000 C   0  0
   18.6102    6.9879    0.0000 O   0  0
   17.8832    7.4066    0.0000 C   0  0
   17.8832    8.2470    0.0000 O   0  0
   19.6442    6.2608    0.0000 O   0  0
   18.9171    5.8406    0.0000 C   0  0
   18.9171    5.0000    0.0000 O   0  0
   18.1902    6.2608    0.0000 C   0  0
   17.1561    6.9879    0.0000 C   0  0
   20.7918    8.2463    0.0000 O   0  0
   21.3854    8.8400    0.0000 C   0  0
   21.3854    9.6797    0.0000 C   0  0
   22.1126    8.4201    0.0000 O   0  0
   17.4575    5.8406    0.0000 C   0  0
   16.7247    6.2608    0.0000 C   0  0
   15.9919    5.8406    0.0000 C   0  0
   15.2591    5.8406    0.0000 C   0  0
   14.5263    6.2608    0.0000 C   0  0
   13.7935    5.8406    0.0000 C   0  0
   13.0607    5.8406    0.0000 C   0  0
   12.3279    6.2608    0.0000 C   0  0
   11.5951    5.8406    0.0000 C   0  0
   10.8623    5.8406    0.0000 C   0  0
   10.1295    6.2608    0.0000 C   0  0
    9.3968    5.8406    0.0000 C   0  0
    8.6640    5.8406    0.0000 C   0  0
    7.9312    6.2608    0.0000 C   0  0
    7.1984    5.8406    0.0000 C   0  0
    6.4656    6.2608    0.0000 C   0  0
    5.7328    5.8406    0.0000 C   0  0
    5.0000    6.2608    0.0000 C   0  0
   16.4234    7.4066    0.0000 C   0  0
   15.6906    6.9879    0.0000 C   0  0
   14.9578    7.4066    0.0000 C   0  0
   14.2250    6.9879    0.0000 C   0  0
   13.4922    7.4066    0.0000 C   0  0
   12.7595    6.9879    0.0000 C   0  0
   12.0267    7.4066    0.0000 C   0  0
   11.2939    7.4066    0.0000 C   0  0
   10.5611    6.9879    0.0000 C   0  0
    9.8283    7.4066    0.0000 C   0  0
    9.0955    7.4066    0.0000 C   0  0
    8.3627    6.9879    0.0000 C   0  0
    7.6299    7.4066    0.0000 C   0  0
    6.8971    7.4066    0.0000 C   0  0
    6.1643    6.9879    0.0000 C   0  0
    5.4315    7.4066    0.0000 C   0  0
   20.6532   10.0995    0.0000 C   0  0
   19.9205    9.6798    0.0000 C   0  0
   19.1877   10.0995    0.0000 C   0  0
   18.4549   10.0995    0.0000 C   0  0
   17.7221    9.6798    0.0000 C   0  0
   16.9893   10.0995    0.0000 C   0  0
   16.2565   10.0995    0.0000 C   0  0
   15.5237    9.6798    0.0000 C   0  0
   14.7909   10.0995    0.0000 C   0  0
   14.0581   10.0995    0.0000 C   0  0
   13.3253    9.6798    0.0000 C   0  0
   12.5925   10.0995    0.0000 C   0  0
   11.8597   10.0995    0.0000 C   0  0
   11.1270    9.6798    0.0000 C   0  0
   10.3942   10.0995    0.0000 C   0  0
    9.6614    9.6798    0.0000 C   0  0
    8.9286   10.0995    0.0000 C   0  0
    8.1958    9.6798    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011393

> <Synonyms>
LMGL03011393

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011393

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24083

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9609    7.3868    0.0000 C   0  0
   20.2396    6.9716    0.0000 C   0  0  1  0  0  0
   19.5185    7.3868    0.0000 C   0  0
   18.7972    6.9716    0.0000 O   0  0
   18.0762    7.3868    0.0000 C   0  0
   18.0762    8.2203    0.0000 O   0  0
   19.8228    6.2505    0.0000 O   0  0
   19.1016    5.8337    0.0000 C   0  0
   19.1016    5.0000    0.0000 O   0  0
   18.3806    6.2505    0.0000 C   0  0
   17.3551    6.9716    0.0000 C   0  0
   20.9609    8.2196    0.0000 O   0  0
   21.5497    8.8085    0.0000 C   0  0
   21.5497    9.6413    0.0000 C   0  0
   22.2709    8.3920    0.0000 O   0  0
   17.6540    5.8337    0.0000 C   0  0
   16.9272    6.2505    0.0000 C   0  0
   16.2004    5.8337    0.0000 C   0  0
   15.4736    6.2505    0.0000 C   0  0
   14.7469    5.8337    0.0000 C   0  0
   14.0201    6.2505    0.0000 C   0  0
   13.2933    6.2505    0.0000 C   0  0
   12.5665    5.8337    0.0000 C   0  0
   11.8398    6.2505    0.0000 C   0  0
   11.1130    6.2505    0.0000 C   0  0
   10.3862    5.8337    0.0000 C   0  0
    9.6594    6.2505    0.0000 C   0  0
    8.9327    6.2505    0.0000 C   0  0
    8.2059    5.8337    0.0000 C   0  0
    7.4791    6.2505    0.0000 C   0  0
    6.7523    5.8337    0.0000 C   0  0
    6.0256    6.2505    0.0000 C   0  0
    5.2988    5.8337    0.0000 C   0  0
   16.6284    7.3868    0.0000 C   0  0
   15.9016    6.9716    0.0000 C   0  0
   15.1748    7.3868    0.0000 C   0  0
   14.4481    6.9716    0.0000 C   0  0
   13.7213    7.3868    0.0000 C   0  0
   12.9945    6.9716    0.0000 C   0  0
   12.2677    7.3868    0.0000 C   0  0
   11.5410    6.9716    0.0000 C   0  0
   10.8142    7.3868    0.0000 C   0  0
   10.0874    6.9716    0.0000 C   0  0
    9.3606    7.3868    0.0000 C   0  0
    8.6339    6.9716    0.0000 C   0  0
    7.9071    7.3868    0.0000 C   0  0
    7.1803    6.9716    0.0000 C   0  0
    6.4535    7.3868    0.0000 C   0  0
    5.7268    6.9716    0.0000 C   0  0
    5.0000    7.3868    0.0000 C   0  0
   20.8235   10.0576    0.0000 C   0  0
   20.0967    9.6414    0.0000 C   0  0
   19.3699   10.0576    0.0000 C   0  0
   18.6432   10.0576    0.0000 C   0  0
   17.9164    9.6414    0.0000 C   0  0
   17.1896   10.0576    0.0000 C   0  0
   16.4628   10.0576    0.0000 C   0  0
   15.7361    9.6414    0.0000 C   0  0
   15.0093   10.0576    0.0000 C   0  0
   14.2825   10.0576    0.0000 C   0  0
   13.5558    9.6414    0.0000 C   0  0
   12.8290   10.0576    0.0000 C   0  0
   12.1022   10.0576    0.0000 C   0  0
   11.3754    9.6414    0.0000 C   0  0
   10.6487   10.0576    0.0000 C   0  0
    9.9219    9.6414    0.0000 C   0  0
    9.1951   10.0576    0.0000 C   0  0
    8.4683    9.6414    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011394

> <Synonyms>
LMGL03011394

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011394

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24084

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6516    7.3817    0.0000 C   0  0
   20.9319    6.9673    0.0000 C   0  0  1  0  0  0
   20.2124    7.3817    0.0000 C   0  0
   19.4926    6.9673    0.0000 O   0  0
   18.7732    7.3817    0.0000 C   0  0
   18.7732    8.2134    0.0000 O   0  0
   20.5160    6.2478    0.0000 O   0  0
   19.7964    5.8319    0.0000 C   0  0
   19.7964    5.0000    0.0000 O   0  0
   19.0770    6.2478    0.0000 C   0  0
   18.0536    6.9673    0.0000 C   0  0
   21.6516    8.2127    0.0000 O   0  0
   22.2392    8.8003    0.0000 C   0  0
   22.2392    9.6313    0.0000 C   0  0
   22.9588    8.3847    0.0000 O   0  0
   18.3519    5.8319    0.0000 C   0  0
   17.6267    6.2478    0.0000 C   0  0
   16.9014    5.8319    0.0000 C   0  0
   16.1762    6.2478    0.0000 C   0  0
   15.4510    5.8319    0.0000 C   0  0
   14.7258    6.2478    0.0000 C   0  0
   14.0006    5.8319    0.0000 C   0  0
   13.2754    6.2478    0.0000 C   0  0
   12.5502    5.8319    0.0000 C   0  0
   11.8250    5.8319    0.0000 C   0  0
   11.0998    6.2478    0.0000 C   0  0
   10.3746    5.8319    0.0000 C   0  0
    9.6494    5.8319    0.0000 C   0  0
    8.9242    6.2478    0.0000 C   0  0
    8.1990    5.8319    0.0000 C   0  0
    7.4738    6.2478    0.0000 C   0  0
    6.7486    5.8319    0.0000 C   0  0
    6.0233    6.2478    0.0000 C   0  0
   17.3285    7.3817    0.0000 C   0  0
   16.6033    6.9673    0.0000 C   0  0
   15.8781    7.3817    0.0000 C   0  0
   15.1529    6.9673    0.0000 C   0  0
   14.4277    7.3817    0.0000 C   0  0
   13.7025    6.9673    0.0000 C   0  0
   12.9773    7.3817    0.0000 C   0  0
   12.2521    6.9673    0.0000 C   0  0
   11.5269    7.3817    0.0000 C   0  0
   10.8017    6.9673    0.0000 C   0  0
   10.0764    7.3817    0.0000 C   0  0
    9.3512    6.9673    0.0000 C   0  0
    8.6260    7.3817    0.0000 C   0  0
    7.9008    6.9673    0.0000 C   0  0
    7.1756    7.3817    0.0000 C   0  0
    6.4504    6.9673    0.0000 C   0  0
    5.7252    7.3817    0.0000 C   0  0
    5.0000    6.9673    0.0000 C   0  0
   21.5146   10.0467    0.0000 C   0  0
   20.7894    9.6314    0.0000 C   0  0
   20.0642   10.0467    0.0000 C   0  0
   19.3389   10.0467    0.0000 C   0  0
   18.6137    9.6314    0.0000 C   0  0
   17.8885   10.0467    0.0000 C   0  0
   17.1633   10.0467    0.0000 C   0  0
   16.4381    9.6314    0.0000 C   0  0
   15.7129   10.0467    0.0000 C   0  0
   14.9877   10.0467    0.0000 C   0  0
   14.2625    9.6314    0.0000 C   0  0
   13.5373   10.0467    0.0000 C   0  0
   12.8121   10.0467    0.0000 C   0  0
   12.0869    9.6314    0.0000 C   0  0
   11.3617   10.0467    0.0000 C   0  0
   10.6365    9.6314    0.0000 C   0  0
    9.9113   10.0467    0.0000 C   0  0
    9.1861    9.6314    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011395

> <Synonyms>
LMGL03011395

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011395

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24085

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7921    7.4067    0.0000 C   0  0
   20.0648    6.9879    0.0000 C   0  0  1  0  0  0
   19.3378    7.4067    0.0000 C   0  0
   18.6105    6.9879    0.0000 O   0  0
   17.8835    7.4067    0.0000 C   0  0
   17.8835    8.2471    0.0000 O   0  0
   19.6446    6.2608    0.0000 O   0  0
   18.9175    5.8406    0.0000 C   0  0
   18.9175    5.0000    0.0000 O   0  0
   18.1905    6.2608    0.0000 C   0  0
   17.1564    6.9879    0.0000 C   0  0
   20.7921    8.2463    0.0000 O   0  0
   21.3858    8.8401    0.0000 C   0  0
   21.3858    9.6798    0.0000 C   0  0
   22.1130    8.4202    0.0000 O   0  0
   17.4577    5.8406    0.0000 C   0  0
   16.7249    6.2608    0.0000 C   0  0
   15.9921    5.8406    0.0000 C   0  0
   15.2593    5.8406    0.0000 C   0  0
   14.5265    6.2608    0.0000 C   0  0
   13.7937    5.8406    0.0000 C   0  0
   13.0609    5.8406    0.0000 C   0  0
   12.3281    6.2608    0.0000 C   0  0
   11.5953    5.8406    0.0000 C   0  0
   10.8625    5.8406    0.0000 C   0  0
   10.1297    6.2608    0.0000 C   0  0
    9.3969    5.8406    0.0000 C   0  0
    8.6640    5.8406    0.0000 C   0  0
    7.9312    6.2608    0.0000 C   0  0
    7.1984    5.8406    0.0000 C   0  0
    6.4656    5.8406    0.0000 C   0  0
    5.7328    6.2608    0.0000 C   0  0
    5.0000    5.8406    0.0000 C   0  0
   16.4237    7.4067    0.0000 C   0  0
   15.6909    6.9879    0.0000 C   0  0
   14.9581    7.4067    0.0000 C   0  0
   14.2252    6.9879    0.0000 C   0  0
   13.4924    7.4067    0.0000 C   0  0
   12.7596    6.9879    0.0000 C   0  0
   12.0268    7.4067    0.0000 C   0  0
   11.2940    7.4067    0.0000 C   0  0
   10.5612    6.9879    0.0000 C   0  0
    9.8284    7.4067    0.0000 C   0  0
    9.0956    6.9879    0.0000 C   0  0
    8.3628    7.4067    0.0000 C   0  0
    7.6300    6.9879    0.0000 C   0  0
    6.8972    7.4067    0.0000 C   0  0
    6.1644    6.9879    0.0000 C   0  0
    5.4315    7.4067    0.0000 C   0  0
   20.6536   10.0996    0.0000 C   0  0
   19.9208    9.6799    0.0000 C   0  0
   19.1880   10.0996    0.0000 C   0  0
   18.4552   10.0996    0.0000 C   0  0
   17.7224    9.6799    0.0000 C   0  0
   16.9896   10.0996    0.0000 C   0  0
   16.2568   10.0996    0.0000 C   0  0
   15.5239    9.6799    0.0000 C   0  0
   14.7911   10.0996    0.0000 C   0  0
   14.0583   10.0996    0.0000 C   0  0
   13.3255    9.6799    0.0000 C   0  0
   12.5927   10.0996    0.0000 C   0  0
   11.8599   10.0996    0.0000 C   0  0
   11.1271    9.6799    0.0000 C   0  0
   10.3943   10.0996    0.0000 C   0  0
    9.6615   10.0996    0.0000 C   0  0
    8.9287    9.6799    0.0000 C   0  0
    8.1959   10.0996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011397

> <Synonyms>
LMGL03011397

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011397

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24086

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7919    7.4066    0.0000 C   0  0
   20.0646    6.9879    0.0000 C   0  0  1  0  0  0
   19.3376    7.4066    0.0000 C   0  0
   18.6103    6.9879    0.0000 O   0  0
   17.8833    7.4066    0.0000 C   0  0
   17.8833    8.2470    0.0000 O   0  0
   19.6444    6.2608    0.0000 O   0  0
   18.9173    5.8406    0.0000 C   0  0
   18.9173    5.0000    0.0000 O   0  0
   18.1903    6.2608    0.0000 C   0  0
   17.1562    6.9879    0.0000 C   0  0
   20.7919    8.2463    0.0000 O   0  0
   21.3856    8.8401    0.0000 C   0  0
   21.3856    9.6797    0.0000 C   0  0
   22.1128    8.4201    0.0000 O   0  0
   17.4576    5.8406    0.0000 C   0  0
   16.7248    6.2608    0.0000 C   0  0
   15.9920    5.8406    0.0000 C   0  0
   15.2592    5.8406    0.0000 C   0  0
   14.5264    6.2608    0.0000 C   0  0
   13.7936    5.8406    0.0000 C   0  0
   13.0608    5.8406    0.0000 C   0  0
   12.3280    6.2608    0.0000 C   0  0
   11.5952    5.8406    0.0000 C   0  0
   10.8624    5.8406    0.0000 C   0  0
   10.1296    6.2608    0.0000 C   0  0
    9.3968    5.8406    0.0000 C   0  0
    8.6640    5.8406    0.0000 C   0  0
    7.9312    6.2608    0.0000 C   0  0
    7.1984    5.8406    0.0000 C   0  0
    6.4656    6.2608    0.0000 C   0  0
    5.7328    5.8406    0.0000 C   0  0
    5.0000    6.2608    0.0000 C   0  0
   16.4235    7.4066    0.0000 C   0  0
   15.6907    6.9879    0.0000 C   0  0
   14.9579    7.4066    0.0000 C   0  0
   14.2251    6.9879    0.0000 C   0  0
   13.4923    7.4066    0.0000 C   0  0
   12.7595    6.9879    0.0000 C   0  0
   12.0267    7.4066    0.0000 C   0  0
   11.2939    7.4066    0.0000 C   0  0
   10.5611    6.9879    0.0000 C   0  0
    9.8283    7.4066    0.0000 C   0  0
    9.0955    7.4066    0.0000 C   0  0
    8.3627    6.9879    0.0000 C   0  0
    7.6299    7.4066    0.0000 C   0  0
    6.8971    6.9879    0.0000 C   0  0
    6.1643    7.4066    0.0000 C   0  0
    5.4315    6.9879    0.0000 C   0  0
   20.6534   10.0996    0.0000 C   0  0
   19.9206    9.6798    0.0000 C   0  0
   19.1878   10.0996    0.0000 C   0  0
   18.4550   10.0996    0.0000 C   0  0
   17.7222    9.6798    0.0000 C   0  0
   16.9894   10.0996    0.0000 C   0  0
   16.2566   10.0996    0.0000 C   0  0
   15.5238    9.6798    0.0000 C   0  0
   14.7910   10.0996    0.0000 C   0  0
   14.0582   10.0996    0.0000 C   0  0
   13.3254    9.6798    0.0000 C   0  0
   12.5926   10.0996    0.0000 C   0  0
   11.8598   10.0996    0.0000 C   0  0
   11.1270    9.6798    0.0000 C   0  0
   10.3942   10.0996    0.0000 C   0  0
    9.6614   10.0996    0.0000 C   0  0
    8.9286    9.6798    0.0000 C   0  0
    8.1958   10.0996    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011398

> <Synonyms>
LMGL03011398

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011398

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24087

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7917    7.4066    0.0000 C   0  0
   20.0644    6.9879    0.0000 C   0  0  1  0  0  0
   19.3374    7.4066    0.0000 C   0  0
   18.6101    6.9879    0.0000 O   0  0
   17.8831    7.4066    0.0000 C   0  0
   17.8831    8.2470    0.0000 O   0  0
   19.6442    6.2608    0.0000 O   0  0
   18.9171    5.8406    0.0000 C   0  0
   18.9171    5.0000    0.0000 O   0  0
   18.1901    6.2608    0.0000 C   0  0
   17.1560    6.9879    0.0000 C   0  0
   20.7917    8.2463    0.0000 O   0  0
   21.3854    8.8400    0.0000 C   0  0
   21.3854    9.6797    0.0000 C   0  0
   22.1125    8.4201    0.0000 O   0  0
   17.4574    5.8406    0.0000 C   0  0
   16.7246    6.2608    0.0000 C   0  0
   15.9918    5.8406    0.0000 C   0  0
   15.2590    6.2608    0.0000 C   0  0
   14.5263    5.8406    0.0000 C   0  0
   13.7935    6.2608    0.0000 C   0  0
   13.0607    6.2608    0.0000 C   0  0
   12.3279    5.8406    0.0000 C   0  0
   11.5951    6.2608    0.0000 C   0  0
   10.8623    6.2608    0.0000 C   0  0
   10.1295    5.8406    0.0000 C   0  0
    9.3967    6.2608    0.0000 C   0  0
    8.6639    6.2608    0.0000 C   0  0
    7.9312    5.8406    0.0000 C   0  0
    7.1984    6.2608    0.0000 C   0  0
    6.4656    5.8406    0.0000 C   0  0
    5.7328    6.2608    0.0000 C   0  0
    5.0000    5.8406    0.0000 C   0  0
   16.4234    7.4066    0.0000 C   0  0
   15.6906    6.9879    0.0000 C   0  0
   14.9578    7.4066    0.0000 C   0  0
   14.2250    6.9879    0.0000 C   0  0
   13.4922    7.4066    0.0000 C   0  0
   12.7594    6.9879    0.0000 C   0  0
   12.0266    7.4066    0.0000 C   0  0
   11.2938    7.4066    0.0000 C   0  0
   10.5611    6.9879    0.0000 C   0  0
    9.8283    7.4066    0.0000 C   0  0
    9.0955    7.4066    0.0000 C   0  0
    8.3627    6.9879    0.0000 C   0  0
    7.6299    7.4066    0.0000 C   0  0
    6.8971    7.4066    0.0000 C   0  0
    6.1643    6.9879    0.0000 C   0  0
    5.4315    7.4066    0.0000 C   0  0
   20.6532   10.0995    0.0000 C   0  0
   19.9204    9.6798    0.0000 C   0  0
   19.1876   10.0995    0.0000 C   0  0
   18.4548   10.0995    0.0000 C   0  0
   17.7220    9.6798    0.0000 C   0  0
   16.9892   10.0995    0.0000 C   0  0
   16.2564   10.0995    0.0000 C   0  0
   15.5237    9.6798    0.0000 C   0  0
   14.7909   10.0995    0.0000 C   0  0
   14.0581   10.0995    0.0000 C   0  0
   13.3253    9.6798    0.0000 C   0  0
   12.5925   10.0995    0.0000 C   0  0
   11.8597   10.0995    0.0000 C   0  0
   11.1269    9.6798    0.0000 C   0  0
   10.3941   10.0995    0.0000 C   0  0
    9.6613   10.0995    0.0000 C   0  0
    8.9286    9.6798    0.0000 C   0  0
    8.1958   10.0995    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011399

> <Synonyms>
LMGL03011399

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011399

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24088

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9608    7.3868    0.0000 C   0  0
   20.2395    6.9716    0.0000 C   0  0  1  0  0  0
   19.5185    7.3868    0.0000 C   0  0
   18.7971    6.9716    0.0000 O   0  0
   18.0761    7.3868    0.0000 C   0  0
   18.0761    8.2203    0.0000 O   0  0
   19.8227    6.2505    0.0000 O   0  0
   19.1016    5.8337    0.0000 C   0  0
   19.1016    5.0000    0.0000 O   0  0
   18.3806    6.2505    0.0000 C   0  0
   17.3550    6.9716    0.0000 C   0  0
   20.9608    8.2196    0.0000 O   0  0
   21.5496    8.8085    0.0000 C   0  0
   21.5496    9.6412    0.0000 C   0  0
   22.2708    8.3920    0.0000 O   0  0
   17.6539    5.8337    0.0000 C   0  0
   16.9271    6.2505    0.0000 C   0  0
   16.2004    5.8337    0.0000 C   0  0
   15.4736    6.2505    0.0000 C   0  0
   14.7468    5.8337    0.0000 C   0  0
   14.0200    6.2505    0.0000 C   0  0
   13.2933    5.8337    0.0000 C   0  0
   12.5665    6.2505    0.0000 C   0  0
   11.8397    5.8337    0.0000 C   0  0
   11.1130    5.8337    0.0000 C   0  0
   10.3862    6.2505    0.0000 C   0  0
    9.6594    5.8337    0.0000 C   0  0
    8.9326    5.8337    0.0000 C   0  0
    8.2059    6.2505    0.0000 C   0  0
    7.4791    5.8337    0.0000 C   0  0
    6.7523    6.2505    0.0000 C   0  0
    6.0256    5.8337    0.0000 C   0  0
    5.2988    6.2505    0.0000 C   0  0
   16.6283    7.3868    0.0000 C   0  0
   15.9016    6.9716    0.0000 C   0  0
   15.1748    7.3868    0.0000 C   0  0
   14.4480    6.9716    0.0000 C   0  0
   13.7213    7.3868    0.0000 C   0  0
   12.9945    6.9716    0.0000 C   0  0
   12.2677    7.3868    0.0000 C   0  0
   11.5409    6.9716    0.0000 C   0  0
   10.8142    7.3868    0.0000 C   0  0
   10.0874    6.9716    0.0000 C   0  0
    9.3606    7.3868    0.0000 C   0  0
    8.6339    6.9716    0.0000 C   0  0
    7.9071    7.3868    0.0000 C   0  0
    7.1803    6.9716    0.0000 C   0  0
    6.4535    7.3868    0.0000 C   0  0
    5.7268    6.9716    0.0000 C   0  0
    5.0000    7.3868    0.0000 C   0  0
   20.8234   10.0576    0.0000 C   0  0
   20.0967    9.6413    0.0000 C   0  0
   19.3699   10.0576    0.0000 C   0  0
   18.6431   10.0576    0.0000 C   0  0
   17.9163    9.6413    0.0000 C   0  0
   17.1896   10.0576    0.0000 C   0  0
   16.4628   10.0576    0.0000 C   0  0
   15.7360    9.6413    0.0000 C   0  0
   15.0093   10.0576    0.0000 C   0  0
   14.2825   10.0576    0.0000 C   0  0
   13.5557    9.6413    0.0000 C   0  0
   12.8289   10.0576    0.0000 C   0  0
   12.1022   10.0576    0.0000 C   0  0
   11.3754    9.6413    0.0000 C   0  0
   10.6486   10.0576    0.0000 C   0  0
    9.9219   10.0576    0.0000 C   0  0
    9.1951    9.6413    0.0000 C   0  0
    8.4683   10.0576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011400

> <Synonyms>
LMGL03011400

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011400

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24089

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6516    7.3817    0.0000 C   0  0
   20.9318    6.9673    0.0000 C   0  0  1  0  0  0
   20.2123    7.3817    0.0000 C   0  0
   19.4926    6.9673    0.0000 O   0  0
   18.7731    7.3817    0.0000 C   0  0
   18.7731    8.2134    0.0000 O   0  0
   20.5159    6.2478    0.0000 O   0  0
   19.7964    5.8319    0.0000 C   0  0
   19.7964    5.0000    0.0000 O   0  0
   19.0769    6.2478    0.0000 C   0  0
   18.0536    6.9673    0.0000 C   0  0
   21.6516    8.2127    0.0000 O   0  0
   22.2391    8.8003    0.0000 C   0  0
   22.2391    9.6312    0.0000 C   0  0
   22.9588    8.3847    0.0000 O   0  0
   18.3518    5.8319    0.0000 C   0  0
   17.6266    6.2478    0.0000 C   0  0
   16.9014    5.8319    0.0000 C   0  0
   16.1762    6.2478    0.0000 C   0  0
   15.4510    5.8319    0.0000 C   0  0
   14.7258    6.2478    0.0000 C   0  0
   14.0006    5.8319    0.0000 C   0  0
   13.2754    6.2478    0.0000 C   0  0
   12.5502    5.8319    0.0000 C   0  0
   11.8250    5.8319    0.0000 C   0  0
   11.0998    6.2478    0.0000 C   0  0
   10.3746    5.8319    0.0000 C   0  0
    9.6494    6.2478    0.0000 C   0  0
    8.9242    5.8319    0.0000 C   0  0
    8.1990    6.2478    0.0000 C   0  0
    7.4737    5.8319    0.0000 C   0  0
    6.7485    6.2478    0.0000 C   0  0
    6.0233    5.8319    0.0000 C   0  0
   17.3285    7.3817    0.0000 C   0  0
   16.6033    6.9673    0.0000 C   0  0
   15.8781    7.3817    0.0000 C   0  0
   15.1528    6.9673    0.0000 C   0  0
   14.4276    7.3817    0.0000 C   0  0
   13.7024    6.9673    0.0000 C   0  0
   12.9772    7.3817    0.0000 C   0  0
   12.2520    6.9673    0.0000 C   0  0
   11.5268    7.3817    0.0000 C   0  0
   10.8016    6.9673    0.0000 C   0  0
   10.0764    7.3817    0.0000 C   0  0
    9.3512    6.9673    0.0000 C   0  0
    8.6260    7.3817    0.0000 C   0  0
    7.9008    6.9673    0.0000 C   0  0
    7.1756    7.3817    0.0000 C   0  0
    6.4504    6.9673    0.0000 C   0  0
    5.7252    7.3817    0.0000 C   0  0
    5.0000    6.9673    0.0000 C   0  0
   21.5145   10.0467    0.0000 C   0  0
   20.7893    9.6313    0.0000 C   0  0
   20.0641   10.0467    0.0000 C   0  0
   19.3389   10.0467    0.0000 C   0  0
   18.6137    9.6313    0.0000 C   0  0
   17.8885   10.0467    0.0000 C   0  0
   17.1633   10.0467    0.0000 C   0  0
   16.4381    9.6313    0.0000 C   0  0
   15.7129   10.0467    0.0000 C   0  0
   14.9877   10.0467    0.0000 C   0  0
   14.2625    9.6313    0.0000 C   0  0
   13.5373   10.0467    0.0000 C   0  0
   12.8121   10.0467    0.0000 C   0  0
   12.0868    9.6313    0.0000 C   0  0
   11.3616   10.0467    0.0000 C   0  0
   10.6364   10.0467    0.0000 C   0  0
    9.9112    9.6313    0.0000 C   0  0
    9.1860   10.0467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011401

> <Synonyms>
LMGL03011401

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011401

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24090

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2278    7.3634    0.0000 C   0  0
   20.5135    6.9522    0.0000 C   0  0  1  0  0  0
   19.7996    7.3634    0.0000 C   0  0
   19.0854    6.9522    0.0000 O   0  0
   18.3714    7.3634    0.0000 C   0  0
   18.3714    8.1887    0.0000 O   0  0
   20.1009    6.2382    0.0000 O   0  0
   19.3868    5.8255    0.0000 C   0  0
   19.3868    5.0000    0.0000 O   0  0
   18.6729    6.2382    0.0000 C   0  0
   17.6574    6.9522    0.0000 C   0  0
   21.2278    8.1880    0.0000 O   0  0
   21.8108    8.7711    0.0000 C   0  0
   21.8108    9.5956    0.0000 C   0  0
   22.5249    8.3587    0.0000 O   0  0
   17.9534    5.8255    0.0000 C   0  0
   17.2337    6.2382    0.0000 C   0  0
   16.5141    5.8255    0.0000 C   0  0
   15.7945    6.2382    0.0000 C   0  0
   15.0748    5.8255    0.0000 C   0  0
   14.3552    6.2382    0.0000 C   0  0
   13.6356    5.8255    0.0000 C   0  0
   12.9159    6.2382    0.0000 C   0  0
   12.1963    5.8255    0.0000 C   0  0
   11.4767    6.2382    0.0000 C   0  0
   10.7570    5.8255    0.0000 C   0  0
   10.0374    6.2382    0.0000 C   0  0
    9.3178    5.8255    0.0000 C   0  0
    8.5982    6.2382    0.0000 C   0  0
    7.8785    5.8255    0.0000 C   0  0
    7.1589    6.2382    0.0000 C   0  0
    6.4393    5.8255    0.0000 C   0  0
    5.7196    6.2382    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.9379    7.3634    0.0000 C   0  0
   16.2182    6.9522    0.0000 C   0  0
   15.4986    7.3634    0.0000 C   0  0
   14.7790    6.9522    0.0000 C   0  0
   14.0594    7.3634    0.0000 C   0  0
   13.3397    6.9522    0.0000 C   0  0
   12.6201    7.3634    0.0000 C   0  0
   11.9005    7.3634    0.0000 C   0  0
   11.1808    6.9522    0.0000 C   0  0
   10.4612    7.3634    0.0000 C   0  0
    9.7416    7.3634    0.0000 C   0  0
    9.0219    6.9522    0.0000 C   0  0
    8.3023    7.3634    0.0000 C   0  0
    7.5827    6.9522    0.0000 C   0  0
    6.8630    7.3634    0.0000 C   0  0
   21.0917   10.0079    0.0000 C   0  0
   20.3721    9.5957    0.0000 C   0  0
   19.6525   10.0079    0.0000 C   0  0
   18.9329    9.5957    0.0000 C   0  0
   18.2132   10.0079    0.0000 C   0  0
   17.4936    9.5957    0.0000 C   0  0
   16.7740   10.0079    0.0000 C   0  0
   16.0543    9.5957    0.0000 C   0  0
   15.3347   10.0079    0.0000 C   0  0
   14.6151    9.5957    0.0000 C   0  0
   13.8954   10.0079    0.0000 C   0  0
   13.1758    9.5957    0.0000 C   0  0
   12.4562   10.0079    0.0000 C   0  0
   11.7365    9.5957    0.0000 C   0  0
   11.0169   10.0079    0.0000 C   0  0
   10.2973    9.5957    0.0000 C   0  0
    9.5777   10.0079    0.0000 C   0  0
    8.8580    9.5957    0.0000 C   0  0
    8.1384   10.0079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011402

> <Synonyms>
LMGL03011402

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011402

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24091

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6005    7.3775    0.0000 C   0  0
   19.8820    6.9638    0.0000 C   0  0  1  0  0  0
   19.1638    7.3775    0.0000 C   0  0
   18.4453    6.9638    0.0000 O   0  0
   17.7271    7.3775    0.0000 C   0  0
   17.7271    8.2076    0.0000 O   0  0
   19.4669    6.2455    0.0000 O   0  0
   18.7486    5.8304    0.0000 C   0  0
   18.7486    5.0000    0.0000 O   0  0
   18.0304    6.2455    0.0000 C   0  0
   17.0089    6.9638    0.0000 C   0  0
   20.6005    8.2069    0.0000 O   0  0
   21.1870    8.7935    0.0000 C   0  0
   21.1870    9.6230    0.0000 C   0  0
   21.9053    8.3787    0.0000 O   0  0
   17.3066    5.8304    0.0000 C   0  0
   16.5826    6.2455    0.0000 C   0  0
   15.8587    5.8304    0.0000 C   0  0
   15.1348    5.8304    0.0000 C   0  0
   14.4109    6.2455    0.0000 C   0  0
   13.6870    5.8304    0.0000 C   0  0
   12.9631    5.8304    0.0000 C   0  0
   12.2392    6.2455    0.0000 C   0  0
   11.5152    5.8304    0.0000 C   0  0
   10.7913    5.8304    0.0000 C   0  0
   10.0674    6.2455    0.0000 C   0  0
    9.3435    5.8304    0.0000 C   0  0
    8.6196    5.8304    0.0000 C   0  0
    7.8957    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2850    7.3775    0.0000 C   0  0
   15.5611    6.9638    0.0000 C   0  0
   14.8372    7.3775    0.0000 C   0  0
   14.1133    6.9638    0.0000 C   0  0
   13.3894    7.3775    0.0000 C   0  0
   12.6655    6.9638    0.0000 C   0  0
   11.9415    7.3775    0.0000 C   0  0
   11.2176    6.9638    0.0000 C   0  0
   10.4937    7.3775    0.0000 C   0  0
    9.7698    6.9638    0.0000 C   0  0
    9.0459    7.3775    0.0000 C   0  0
    8.3220    6.9638    0.0000 C   0  0
    7.5981    7.3775    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3775    0.0000 C   0  0
    5.4263    6.9638    0.0000 C   0  0
   20.4636   10.0377    0.0000 C   0  0
   19.7397    9.6231    0.0000 C   0  0
   19.0158   10.0377    0.0000 C   0  0
   18.2919    9.6231    0.0000 C   0  0
   17.5680   10.0377    0.0000 C   0  0
   16.8441    9.6231    0.0000 C   0  0
   16.1201   10.0377    0.0000 C   0  0
   15.3962    9.6231    0.0000 C   0  0
   14.6723   10.0377    0.0000 C   0  0
   13.9484    9.6231    0.0000 C   0  0
   13.2245   10.0377    0.0000 C   0  0
   12.5006    9.6231    0.0000 C   0  0
   11.7767   10.0377    0.0000 C   0  0
   11.0527    9.6231    0.0000 C   0  0
   10.3288   10.0377    0.0000 C   0  0
    9.6049    9.6231    0.0000 C   0  0
    8.8810   10.0377    0.0000 C   0  0
    8.1571    9.6231    0.0000 C   0  0
    7.4332   10.0377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011403

> <Synonyms>
LMGL03011403

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011403

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24092

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6003    7.3774    0.0000 C   0  0
   19.8818    6.9638    0.0000 C   0  0  1  0  0  0
   19.1636    7.3774    0.0000 C   0  0
   18.4451    6.9638    0.0000 O   0  0
   17.7270    7.3774    0.0000 C   0  0
   17.7270    8.2076    0.0000 O   0  0
   19.4667    6.2455    0.0000 O   0  0
   18.7484    5.8304    0.0000 C   0  0
   18.7484    5.0000    0.0000 O   0  0
   18.0302    6.2455    0.0000 C   0  0
   17.0087    6.9638    0.0000 C   0  0
   20.6003    8.2069    0.0000 O   0  0
   21.1867    8.7935    0.0000 C   0  0
   21.1867    9.6229    0.0000 C   0  0
   21.9051    8.3786    0.0000 O   0  0
   17.3064    5.8304    0.0000 C   0  0
   16.5825    6.2455    0.0000 C   0  0
   15.8586    5.8304    0.0000 C   0  0
   15.1347    5.8304    0.0000 C   0  0
   14.4108    6.2455    0.0000 C   0  0
   13.6869    5.8304    0.0000 C   0  0
   12.9630    5.8304    0.0000 C   0  0
   12.2391    6.2455    0.0000 C   0  0
   11.5152    5.8304    0.0000 C   0  0
   10.7912    5.8304    0.0000 C   0  0
   10.0673    6.2455    0.0000 C   0  0
    9.3434    5.8304    0.0000 C   0  0
    8.6195    5.8304    0.0000 C   0  0
    7.8956    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2849    7.3774    0.0000 C   0  0
   15.5610    6.9638    0.0000 C   0  0
   14.8371    7.3774    0.0000 C   0  0
   14.1132    6.9638    0.0000 C   0  0
   13.3893    7.3774    0.0000 C   0  0
   12.6654    6.9638    0.0000 C   0  0
   11.9415    7.3774    0.0000 C   0  0
   11.2175    7.3774    0.0000 C   0  0
   10.4936    6.9638    0.0000 C   0  0
    9.7697    7.3774    0.0000 C   0  0
    9.0458    6.9638    0.0000 C   0  0
    8.3219    7.3774    0.0000 C   0  0
    7.5980    6.9638    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9638    0.0000 C   0  0
    5.4263    7.3774    0.0000 C   0  0
   20.4634   10.0377    0.0000 C   0  0
   19.7395    9.6230    0.0000 C   0  0
   19.0156   10.0377    0.0000 C   0  0
   18.2917    9.6230    0.0000 C   0  0
   17.5678   10.0377    0.0000 C   0  0
   16.8439    9.6230    0.0000 C   0  0
   16.1200   10.0377    0.0000 C   0  0
   15.3961    9.6230    0.0000 C   0  0
   14.6722   10.0377    0.0000 C   0  0
   13.9483    9.6230    0.0000 C   0  0
   13.2244   10.0377    0.0000 C   0  0
   12.5005    9.6230    0.0000 C   0  0
   11.7766   10.0377    0.0000 C   0  0
   11.0527    9.6230    0.0000 C   0  0
   10.3288   10.0377    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0377    0.0000 C   0  0
    8.1570    9.6230    0.0000 C   0  0
    7.4331   10.0377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011404

> <Synonyms>
LMGL03011404

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011404

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24093

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6001    7.3774    0.0000 C   0  0
   19.8816    6.9638    0.0000 C   0  0  1  0  0  0
   19.1634    7.3774    0.0000 C   0  0
   18.4450    6.9638    0.0000 O   0  0
   17.7268    7.3774    0.0000 C   0  0
   17.7268    8.2076    0.0000 O   0  0
   19.4665    6.2455    0.0000 O   0  0
   18.7482    5.8304    0.0000 C   0  0
   18.7482    5.0000    0.0000 O   0  0
   18.0300    6.2455    0.0000 C   0  0
   17.0085    6.9638    0.0000 C   0  0
   20.6001    8.2069    0.0000 O   0  0
   21.1865    8.7934    0.0000 C   0  0
   21.1865    9.6229    0.0000 C   0  0
   21.9049    8.3786    0.0000 O   0  0
   17.3062    5.8304    0.0000 C   0  0
   16.5823    6.2455    0.0000 C   0  0
   15.8584    5.8304    0.0000 C   0  0
   15.1345    6.2455    0.0000 C   0  0
   14.4107    5.8304    0.0000 C   0  0
   13.6868    6.2455    0.0000 C   0  0
   12.9629    6.2455    0.0000 C   0  0
   12.2390    5.8304    0.0000 C   0  0
   11.5151    6.2455    0.0000 C   0  0
   10.7912    6.2455    0.0000 C   0  0
   10.0673    5.8304    0.0000 C   0  0
    9.3434    6.2455    0.0000 C   0  0
    8.6195    6.2455    0.0000 C   0  0
    7.8956    5.8304    0.0000 C   0  0
    7.1717    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   16.2847    7.3774    0.0000 C   0  0
   15.5608    6.9638    0.0000 C   0  0
   14.8369    7.3774    0.0000 C   0  0
   14.1130    6.9638    0.0000 C   0  0
   13.3892    7.3774    0.0000 C   0  0
   12.6653    6.9638    0.0000 C   0  0
   11.9414    7.3774    0.0000 C   0  0
   11.2175    7.3774    0.0000 C   0  0
   10.4936    6.9638    0.0000 C   0  0
    9.7697    7.3774    0.0000 C   0  0
    9.0458    7.3774    0.0000 C   0  0
    8.3219    6.9638    0.0000 C   0  0
    7.5980    7.3774    0.0000 C   0  0
    6.8741    6.9638    0.0000 C   0  0
    6.1502    7.3774    0.0000 C   0  0
    5.4263    6.9638    0.0000 C   0  0
   20.4632   10.0376    0.0000 C   0  0
   19.7393    9.6230    0.0000 C   0  0
   19.0154   10.0376    0.0000 C   0  0
   18.2915    9.6230    0.0000 C   0  0
   17.5676   10.0376    0.0000 C   0  0
   16.8437    9.6230    0.0000 C   0  0
   16.1199   10.0376    0.0000 C   0  0
   15.3960    9.6230    0.0000 C   0  0
   14.6721   10.0376    0.0000 C   0  0
   13.9482    9.6230    0.0000 C   0  0
   13.2243   10.0376    0.0000 C   0  0
   12.5004    9.6230    0.0000 C   0  0
   11.7765   10.0376    0.0000 C   0  0
   11.0526    9.6230    0.0000 C   0  0
   10.3287   10.0376    0.0000 C   0  0
    9.6048    9.6230    0.0000 C   0  0
    8.8809   10.0376    0.0000 C   0  0
    8.1570    9.6230    0.0000 C   0  0
    7.4331   10.0376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011405

> <Synonyms>
LMGL03011405

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011405

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24094

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.5999    7.3774    0.0000 C   0  0
   19.8814    6.9637    0.0000 C   0  0  1  0  0  0
   19.1632    7.3774    0.0000 C   0  0
   18.4448    6.9637    0.0000 O   0  0
   17.7266    7.3774    0.0000 C   0  0
   17.7266    8.2075    0.0000 O   0  0
   19.4663    6.2455    0.0000 O   0  0
   18.7480    5.8304    0.0000 C   0  0
   18.7480    5.0000    0.0000 O   0  0
   18.0299    6.2455    0.0000 C   0  0
   17.0084    6.9637    0.0000 C   0  0
   20.5999    8.2068    0.0000 O   0  0
   21.1863    8.7934    0.0000 C   0  0
   21.1863    9.6228    0.0000 C   0  0
   21.9047    8.3785    0.0000 O   0  0
   17.3061    5.8304    0.0000 C   0  0
   16.5822    6.2455    0.0000 C   0  0
   15.8583    5.8304    0.0000 C   0  0
   15.1344    6.2455    0.0000 C   0  0
   14.4105    5.8304    0.0000 C   0  0
   13.6866    6.2455    0.0000 C   0  0
   12.9628    5.8304    0.0000 C   0  0
   12.2389    6.2455    0.0000 C   0  0
   11.5150    5.8304    0.0000 C   0  0
   10.7911    5.8304    0.0000 C   0  0
   10.0672    6.2455    0.0000 C   0  0
    9.3433    5.8304    0.0000 C   0  0
    8.6194    5.8304    0.0000 C   0  0
    7.8955    6.2455    0.0000 C   0  0
    7.1717    5.8304    0.0000 C   0  0
    6.4478    6.2455    0.0000 C   0  0
    5.7239    5.8304    0.0000 C   0  0
    5.0000    6.2455    0.0000 C   0  0
   16.2846    7.3774    0.0000 C   0  0
   15.5607    6.9637    0.0000 C   0  0
   14.8368    7.3774    0.0000 C   0  0
   14.1129    6.9637    0.0000 C   0  0
   13.3890    7.3774    0.0000 C   0  0
   12.6652    6.9637    0.0000 C   0  0
   11.9413    7.3774    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9637    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    7.3774    0.0000 C   0  0
    8.3218    6.9637    0.0000 C   0  0
    7.5979    7.3774    0.0000 C   0  0
    6.8741    7.3774    0.0000 C   0  0
    6.1502    6.9637    0.0000 C   0  0
    5.4263    7.3774    0.0000 C   0  0
   20.4630   10.0375    0.0000 C   0  0
   19.7391    9.6229    0.0000 C   0  0
   19.0152   10.0375    0.0000 C   0  0
   18.2914    9.6229    0.0000 C   0  0
   17.5675   10.0375    0.0000 C   0  0
   16.8436    9.6229    0.0000 C   0  0
   16.1197   10.0375    0.0000 C   0  0
   15.3958    9.6229    0.0000 C   0  0
   14.6719   10.0375    0.0000 C   0  0
   13.9480    9.6229    0.0000 C   0  0
   13.2242   10.0375    0.0000 C   0  0
   12.5003    9.6229    0.0000 C   0  0
   11.7764   10.0375    0.0000 C   0  0
   11.0525    9.6229    0.0000 C   0  0
   10.3286   10.0375    0.0000 C   0  0
    9.6047    9.6229    0.0000 C   0  0
    8.8808   10.0375    0.0000 C   0  0
    8.1569    9.6229    0.0000 C   0  0
    7.4331   10.0375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011406

> <Synonyms>
LMGL03011406

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011406

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24095

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7731    7.3588    0.0000 C   0  0
   20.0603    6.9484    0.0000 C   0  0  1  0  0  0
   19.3477    7.3588    0.0000 C   0  0
   18.6349    6.9484    0.0000 O   0  0
   17.9223    7.3588    0.0000 C   0  0
   17.9223    8.1824    0.0000 O   0  0
   19.6484    6.2357    0.0000 O   0  0
   18.9357    5.8239    0.0000 C   0  0
   18.9357    5.0000    0.0000 O   0  0
   18.2232    6.2357    0.0000 C   0  0
   17.2097    6.9484    0.0000 C   0  0
   20.7731    8.1817    0.0000 O   0  0
   21.3550    8.7637    0.0000 C   0  0
   21.3550    9.5867    0.0000 C   0  0
   22.0677    8.3521    0.0000 O   0  0
   17.5051    5.8239    0.0000 C   0  0
   16.7869    6.2357    0.0000 C   0  0
   16.0686    5.8239    0.0000 C   0  0
   15.3504    6.2357    0.0000 C   0  0
   14.6322    5.8239    0.0000 C   0  0
   13.9140    6.2357    0.0000 C   0  0
   13.1957    5.8239    0.0000 C   0  0
   12.4775    6.2357    0.0000 C   0  0
   11.7593    5.8239    0.0000 C   0  0
   11.0411    5.8239    0.0000 C   0  0
   10.3228    6.2357    0.0000 C   0  0
    9.6046    5.8239    0.0000 C   0  0
    8.8864    6.2357    0.0000 C   0  0
    8.1682    5.8239    0.0000 C   0  0
    7.4499    6.2357    0.0000 C   0  0
    6.7317    5.8239    0.0000 C   0  0
    6.0135    6.2357    0.0000 C   0  0
    5.2953    5.8239    0.0000 C   0  0
   16.4916    7.3588    0.0000 C   0  0
   15.7734    6.9484    0.0000 C   0  0
   15.0551    7.3588    0.0000 C   0  0
   14.3369    6.9484    0.0000 C   0  0
   13.6187    7.3588    0.0000 C   0  0
   12.9005    6.9484    0.0000 C   0  0
   12.1822    7.3588    0.0000 C   0  0
   11.4640    6.9484    0.0000 C   0  0
   10.7458    7.3588    0.0000 C   0  0
   10.0276    6.9484    0.0000 C   0  0
    9.3093    7.3588    0.0000 C   0  0
    8.5911    6.9484    0.0000 C   0  0
    7.8729    7.3588    0.0000 C   0  0
    7.1547    6.9484    0.0000 C   0  0
    6.4364    7.3588    0.0000 C   0  0
    5.7182    6.9484    0.0000 C   0  0
    5.0000    7.3588    0.0000 C   0  0
   20.6373    9.9981    0.0000 C   0  0
   19.9191    9.5868    0.0000 C   0  0
   19.2009    9.9981    0.0000 C   0  0
   18.4827    9.5868    0.0000 C   0  0
   17.7644    9.9981    0.0000 C   0  0
   17.0462    9.5868    0.0000 C   0  0
   16.3280    9.9981    0.0000 C   0  0
   15.6098    9.5868    0.0000 C   0  0
   14.8915    9.9981    0.0000 C   0  0
   14.1733    9.5868    0.0000 C   0  0
   13.4551    9.9981    0.0000 C   0  0
   12.7369    9.5868    0.0000 C   0  0
   12.0186    9.9981    0.0000 C   0  0
   11.3004    9.5868    0.0000 C   0  0
   10.5822    9.9981    0.0000 C   0  0
    9.8640    9.5868    0.0000 C   0  0
    9.1457    9.9981    0.0000 C   0  0
    8.4275    9.5868    0.0000 C   0  0
    7.7093    9.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011407

> <Synonyms>
LMGL03011407

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011407

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24096

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.4594    7.3542    0.0000 C   0  0
   20.7480    6.9446    0.0000 C   0  0  1  0  0  0
   20.0368    7.3542    0.0000 C   0  0
   19.3253    6.9446    0.0000 O   0  0
   18.6142    7.3542    0.0000 C   0  0
   18.6142    8.1763    0.0000 O   0  0
   20.3369    6.2334    0.0000 O   0  0
   19.6256    5.8223    0.0000 C   0  0
   19.6256    5.0000    0.0000 O   0  0
   18.9145    6.2334    0.0000 C   0  0
   17.9029    6.9446    0.0000 C   0  0
   21.4594    8.1756    0.0000 O   0  0
   22.0402    8.7564    0.0000 C   0  0
   22.0402    9.5778    0.0000 C   0  0
   22.7515    8.3456    0.0000 O   0  0
   18.1977    5.8223    0.0000 C   0  0
   17.4809    6.2334    0.0000 C   0  0
   16.7641    5.8223    0.0000 C   0  0
   16.0472    6.2334    0.0000 C   0  0
   15.3304    5.8223    0.0000 C   0  0
   14.6135    6.2334    0.0000 C   0  0
   13.8967    5.8223    0.0000 C   0  0
   13.1799    6.2334    0.0000 C   0  0
   12.4630    5.8223    0.0000 C   0  0
   11.7462    6.2334    0.0000 C   0  0
   11.0294    5.8223    0.0000 C   0  0
   10.3125    6.2334    0.0000 C   0  0
    9.5957    5.8223    0.0000 C   0  0
    8.8789    6.2334    0.0000 C   0  0
    8.1620    5.8223    0.0000 C   0  0
    7.4452    6.2334    0.0000 C   0  0
    6.7284    5.8223    0.0000 C   0  0
    6.0115    6.2334    0.0000 C   0  0
   17.1862    7.3542    0.0000 C   0  0
   16.4694    6.9446    0.0000 C   0  0
   15.7525    7.3542    0.0000 C   0  0
   15.0357    6.9446    0.0000 C   0  0
   14.3189    7.3542    0.0000 C   0  0
   13.6020    6.9446    0.0000 C   0  0
   12.8852    7.3542    0.0000 C   0  0
   12.1683    6.9446    0.0000 C   0  0
   11.4515    7.3542    0.0000 C   0  0
   10.7347    6.9446    0.0000 C   0  0
   10.0178    7.3542    0.0000 C   0  0
    9.3010    6.9446    0.0000 C   0  0
    8.5842    7.3542    0.0000 C   0  0
    7.8673    6.9446    0.0000 C   0  0
    7.1505    7.3542    0.0000 C   0  0
    6.4337    6.9446    0.0000 C   0  0
    5.7168    7.3542    0.0000 C   0  0
    5.0000    6.9446    0.0000 C   0  0
   21.3239    9.9885    0.0000 C   0  0
   20.6071    9.5779    0.0000 C   0  0
   19.8902    9.9885    0.0000 C   0  0
   19.1734    9.5779    0.0000 C   0  0
   18.4566    9.9885    0.0000 C   0  0
   17.7397    9.5779    0.0000 C   0  0
   17.0229    9.9885    0.0000 C   0  0
   16.3061    9.5779    0.0000 C   0  0
   15.5892    9.9885    0.0000 C   0  0
   14.8724    9.5779    0.0000 C   0  0
   14.1556    9.9885    0.0000 C   0  0
   13.4387    9.5779    0.0000 C   0  0
   12.7219    9.9885    0.0000 C   0  0
   12.0051    9.5779    0.0000 C   0  0
   11.2882    9.9885    0.0000 C   0  0
   10.5714    9.5779    0.0000 C   0  0
    9.8546    9.9885    0.0000 C   0  0
    9.1377    9.5779    0.0000 C   0  0
    8.4209    9.9885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011408

> <Synonyms>
LMGL03011408

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011408

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24097

> <Molecular_Formula>
C64H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.93979

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.8810    7.3541    0.0000 C   0  0
   21.1695    6.9445    0.0000 C   0  0  1  0  0  0
   20.4584    7.3541    0.0000 C   0  0
   19.7470    6.9445    0.0000 O   0  0
   19.0358    7.3541    0.0000 C   0  0
   19.0358    8.1762    0.0000 O   0  0
   20.7585    6.2333    0.0000 O   0  0
   20.0472    5.8222    0.0000 C   0  0
   20.0472    5.0000    0.0000 O   0  0
   19.3361    6.2333    0.0000 C   0  0
   18.3246    6.9445    0.0000 C   0  0
   21.8810    8.1755    0.0000 O   0  0
   22.4617    8.7563    0.0000 C   0  0
   22.4617    9.5776    0.0000 C   0  0
   23.1730    8.3455    0.0000 O   0  0
   18.6194    5.8222    0.0000 C   0  0
   17.9026    6.2333    0.0000 C   0  0
   17.1858    5.8222    0.0000 C   0  0
   16.4690    6.2333    0.0000 C   0  0
   15.7522    5.8222    0.0000 C   0  0
   15.0353    6.2333    0.0000 C   0  0
   14.3185    5.8222    0.0000 C   0  0
   13.6017    6.2333    0.0000 C   0  0
   12.8849    5.8222    0.0000 C   0  0
   12.1681    6.2333    0.0000 C   0  0
   11.4513    5.8222    0.0000 C   0  0
   10.7345    6.2333    0.0000 C   0  0
   10.0177    5.8222    0.0000 C   0  0
    9.3009    6.2333    0.0000 C   0  0
    8.5841    5.8222    0.0000 C   0  0
    7.8672    6.2333    0.0000 C   0  0
    7.1504    5.8222    0.0000 C   0  0
    6.4336    6.2333    0.0000 C   0  0
    5.7168    5.8222    0.0000 C   0  0
    5.0000    6.2333    0.0000 C   0  0
   17.6079    7.3541    0.0000 C   0  0
   16.8911    6.9445    0.0000 C   0  0
   16.1743    7.3541    0.0000 C   0  0
   15.4575    6.9445    0.0000 C   0  0
   14.7407    7.3541    0.0000 C   0  0
   14.0238    6.9445    0.0000 C   0  0
   13.3070    7.3541    0.0000 C   0  0
   12.5902    6.9445    0.0000 C   0  0
   11.8734    7.3541    0.0000 C   0  0
   11.1566    6.9445    0.0000 C   0  0
   10.4398    7.3541    0.0000 C   0  0
    9.7230    6.9445    0.0000 C   0  0
    9.0062    7.3541    0.0000 C   0  0
    8.2894    6.9445    0.0000 C   0  0
    7.5726    7.3541    0.0000 C   0  0
   21.7455    9.9883    0.0000 C   0  0
   21.0287    9.5777    0.0000 C   0  0
   20.3119    9.9883    0.0000 C   0  0
   19.5950    9.5777    0.0000 C   0  0
   18.8782    9.9883    0.0000 C   0  0
   18.1614    9.5777    0.0000 C   0  0
   17.4446    9.9883    0.0000 C   0  0
   16.7278    9.5777    0.0000 C   0  0
   16.0110    9.9883    0.0000 C   0  0
   15.2942    9.5777    0.0000 C   0  0
   14.5774    9.9883    0.0000 C   0  0
   13.8606    9.5777    0.0000 C   0  0
   13.1438    9.9883    0.0000 C   0  0
   12.4269    9.5777    0.0000 C   0  0
   11.7101    9.9883    0.0000 C   0  0
   10.9933    9.5777    0.0000 C   0  0
   10.2765    9.9883    0.0000 C   0  0
    9.5597    9.5777    0.0000 C   0  0
    8.8429    9.9883    0.0000 C   0  0
    8.1261    9.5777    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011409

> <Synonyms>
LMGL03011409

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011409

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24098

> <Molecular_Formula>
C64H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.93979

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.1955    7.3587    0.0000 C   0  0
   20.4827    6.9483    0.0000 C   0  0  1  0  0  0
   19.7702    7.3587    0.0000 C   0  0
   19.0573    6.9483    0.0000 O   0  0
   18.3448    7.3587    0.0000 C   0  0
   18.3448    8.1823    0.0000 O   0  0
   20.0708    6.2357    0.0000 O   0  0
   19.3582    5.8238    0.0000 C   0  0
   19.3582    5.0000    0.0000 O   0  0
   18.6457    6.2357    0.0000 C   0  0
   17.6322    6.9483    0.0000 C   0  0
   21.1955    8.1816    0.0000 O   0  0
   21.7773    8.7636    0.0000 C   0  0
   21.7773    9.5865    0.0000 C   0  0
   22.4900    8.3520    0.0000 O   0  0
   17.9276    5.8238    0.0000 C   0  0
   17.2094    6.2357    0.0000 C   0  0
   16.4912    5.8238    0.0000 C   0  0
   15.7730    6.2357    0.0000 C   0  0
   15.0548    5.8238    0.0000 C   0  0
   14.3366    6.2357    0.0000 C   0  0
   13.6184    5.8238    0.0000 C   0  0
   12.9002    6.2357    0.0000 C   0  0
   12.1820    5.8238    0.0000 C   0  0
   11.4638    6.2357    0.0000 C   0  0
   10.7456    5.8238    0.0000 C   0  0
   10.0274    6.2357    0.0000 C   0  0
    9.3092    5.8238    0.0000 C   0  0
    8.5910    6.2357    0.0000 C   0  0
    7.8728    5.8238    0.0000 C   0  0
    7.1546    6.2357    0.0000 C   0  0
    6.4364    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.9141    7.3587    0.0000 C   0  0
   16.1959    6.9483    0.0000 C   0  0
   15.4777    7.3587    0.0000 C   0  0
   14.7595    6.9483    0.0000 C   0  0
   14.0413    7.3587    0.0000 C   0  0
   13.3231    6.9483    0.0000 C   0  0
   12.6049    7.3587    0.0000 C   0  0
   11.8867    7.3587    0.0000 C   0  0
   11.1685    6.9483    0.0000 C   0  0
   10.4503    7.3587    0.0000 C   0  0
    9.7321    6.9483    0.0000 C   0  0
    9.0139    7.3587    0.0000 C   0  0
    8.2957    6.9483    0.0000 C   0  0
    7.5775    7.3587    0.0000 C   0  0
    6.8593    6.9483    0.0000 C   0  0
   21.0597    9.9980    0.0000 C   0  0
   20.3415    9.5866    0.0000 C   0  0
   19.6233    9.9980    0.0000 C   0  0
   18.9051    9.5866    0.0000 C   0  0
   18.1869    9.9980    0.0000 C   0  0
   17.4687    9.5866    0.0000 C   0  0
   16.7505    9.9980    0.0000 C   0  0
   16.0323    9.5866    0.0000 C   0  0
   15.3141    9.9980    0.0000 C   0  0
   14.5959    9.5866    0.0000 C   0  0
   13.8777    9.9980    0.0000 C   0  0
   13.1595    9.5866    0.0000 C   0  0
   12.4413    9.9980    0.0000 C   0  0
   11.7231    9.5866    0.0000 C   0  0
   11.0049    9.9980    0.0000 C   0  0
   10.2867    9.5866    0.0000 C   0  0
    9.5685    9.9980    0.0000 C   0  0
    8.8503    9.5866    0.0000 C   0  0
    8.1321    9.9980    0.0000 C   0  0
    7.4139    9.5866    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011410

> <Synonyms>
LMGL03011410

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011410

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24099

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6617    7.3868    0.0000 C   0  0
   19.9404    6.9715    0.0000 C   0  0  1  0  0  0
   19.2194    7.3868    0.0000 C   0  0
   18.4981    6.9715    0.0000 O   0  0
   17.7771    7.3868    0.0000 C   0  0
   17.7771    8.2202    0.0000 O   0  0
   19.5236    6.2504    0.0000 O   0  0
   18.8025    5.8336    0.0000 C   0  0
   18.8025    5.0000    0.0000 O   0  0
   18.0815    6.2504    0.0000 C   0  0
   17.0560    6.9715    0.0000 C   0  0
   20.6617    8.2195    0.0000 O   0  0
   21.2504    8.8084    0.0000 C   0  0
   21.2504    9.6411    0.0000 C   0  0
   21.9716    8.3919    0.0000 O   0  0
   17.3548    5.8336    0.0000 C   0  0
   16.6281    6.2504    0.0000 C   0  0
   15.9013    5.8336    0.0000 C   0  0
   15.1746    5.8336    0.0000 C   0  0
   14.4478    6.2504    0.0000 C   0  0
   13.7211    5.8336    0.0000 C   0  0
   12.9943    5.8336    0.0000 C   0  0
   12.2676    6.2504    0.0000 C   0  0
   11.5408    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6338    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8336    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   16.3293    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8758    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4223    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5153    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6082    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5243   10.0575    0.0000 C   0  0
   19.7975    9.6412    0.0000 C   0  0
   19.0708   10.0575    0.0000 C   0  0
   18.3440    9.6412    0.0000 C   0  0
   17.6173   10.0575    0.0000 C   0  0
   16.8905    9.6412    0.0000 C   0  0
   16.1638   10.0575    0.0000 C   0  0
   15.4370    9.6412    0.0000 C   0  0
   14.7103   10.0575    0.0000 C   0  0
   13.9835    9.6412    0.0000 C   0  0
   13.2567   10.0575    0.0000 C   0  0
   12.5300    9.6412    0.0000 C   0  0
   11.8032   10.0575    0.0000 C   0  0
   11.0765    9.6412    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6230    9.6412    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1695    9.6412    0.0000 C   0  0
    7.4427   10.0575    0.0000 C   0  0
    6.7159    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011411

> <Synonyms>
LMGL03011411

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011411

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24100

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5677    7.3725    0.0000 C   0  0
   19.8507    6.9597    0.0000 C   0  0  1  0  0  0
   19.1341    7.3725    0.0000 C   0  0
   18.4171    6.9597    0.0000 O   0  0
   17.7004    7.3725    0.0000 C   0  0
   17.7004    8.2009    0.0000 O   0  0
   19.4365    6.2429    0.0000 O   0  0
   18.7197    5.8286    0.0000 C   0  0
   18.7197    5.0000    0.0000 O   0  0
   18.0030    6.2429    0.0000 C   0  0
   16.9836    6.9597    0.0000 C   0  0
   20.5677    8.2002    0.0000 O   0  0
   21.1529    8.7855    0.0000 C   0  0
   21.1529    9.6133    0.0000 C   0  0
   21.8698    8.3716    0.0000 O   0  0
   17.2807    5.8286    0.0000 C   0  0
   16.5583    6.2429    0.0000 C   0  0
   15.8359    5.8286    0.0000 C   0  0
   15.1135    5.8286    0.0000 C   0  0
   14.3911    6.2429    0.0000 C   0  0
   13.6687    5.8286    0.0000 C   0  0
   12.9463    5.8286    0.0000 C   0  0
   12.2239    6.2429    0.0000 C   0  0
   11.5016    5.8286    0.0000 C   0  0
   10.7792    5.8286    0.0000 C   0  0
   10.0568    6.2429    0.0000 C   0  0
    9.3344    5.8286    0.0000 C   0  0
    8.6120    5.8286    0.0000 C   0  0
    7.8896    6.2429    0.0000 C   0  0
    7.1672    5.8286    0.0000 C   0  0
    6.4448    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2613    7.3725    0.0000 C   0  0
   15.5389    6.9597    0.0000 C   0  0
   14.8165    7.3725    0.0000 C   0  0
   14.0941    6.9597    0.0000 C   0  0
   13.3718    7.3725    0.0000 C   0  0
   12.6494    6.9597    0.0000 C   0  0
   11.9270    7.3725    0.0000 C   0  0
   11.2046    6.9597    0.0000 C   0  0
   10.4822    7.3725    0.0000 C   0  0
    9.7598    6.9597    0.0000 C   0  0
    9.0374    7.3725    0.0000 C   0  0
    8.3150    6.9597    0.0000 C   0  0
    7.5926    7.3725    0.0000 C   0  0
    6.8702    6.9597    0.0000 C   0  0
    6.1478    7.3725    0.0000 C   0  0
    5.4254    6.9597    0.0000 C   0  0
   20.4312   10.0272    0.0000 C   0  0
   19.7088    9.6134    0.0000 C   0  0
   18.9864   10.0272    0.0000 C   0  0
   18.2640    9.6134    0.0000 C   0  0
   17.5416   10.0272    0.0000 C   0  0
   16.8192    9.6134    0.0000 C   0  0
   16.0968   10.0272    0.0000 C   0  0
   15.3744    9.6134    0.0000 C   0  0
   14.6520   10.0272    0.0000 C   0  0
   13.9296    9.6134    0.0000 C   0  0
   13.2072   10.0272    0.0000 C   0  0
   12.4848    9.6134    0.0000 C   0  0
   11.7624   10.0272    0.0000 C   0  0
   11.0400    9.6134    0.0000 C   0  0
   10.3176   10.0272    0.0000 C   0  0
    9.5952    9.6134    0.0000 C   0  0
    8.8728   10.0272    0.0000 C   0  0
    8.1504    9.6134    0.0000 C   0  0
    7.4280   10.0272    0.0000 C   0  0
    6.7057    9.6134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011412

> <Synonyms>
LMGL03011412

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011412

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24101

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5675    7.3724    0.0000 C   0  0
   19.8505    6.9597    0.0000 C   0  0  1  0  0  0
   19.1339    7.3724    0.0000 C   0  0
   18.4169    6.9597    0.0000 O   0  0
   17.7002    7.3724    0.0000 C   0  0
   17.7002    8.2009    0.0000 O   0  0
   19.4363    6.2429    0.0000 O   0  0
   18.7195    5.8286    0.0000 C   0  0
   18.7195    5.0000    0.0000 O   0  0
   18.0028    6.2429    0.0000 C   0  0
   16.9835    6.9597    0.0000 C   0  0
   20.5675    8.2002    0.0000 O   0  0
   21.1527    8.7855    0.0000 C   0  0
   21.1527    9.6132    0.0000 C   0  0
   21.8696    8.3715    0.0000 O   0  0
   17.2805    5.8286    0.0000 C   0  0
   16.5582    6.2429    0.0000 C   0  0
   15.8358    5.8286    0.0000 C   0  0
   15.1134    6.2429    0.0000 C   0  0
   14.3910    5.8286    0.0000 C   0  0
   13.6686    6.2429    0.0000 C   0  0
   12.9462    6.2429    0.0000 C   0  0
   12.2239    5.8286    0.0000 C   0  0
   11.5015    6.2429    0.0000 C   0  0
   10.7791    6.2429    0.0000 C   0  0
   10.0567    5.8286    0.0000 C   0  0
    9.3343    6.2429    0.0000 C   0  0
    8.6119    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1672    6.2429    0.0000 C   0  0
    6.4448    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.2612    7.3724    0.0000 C   0  0
   15.5388    6.9597    0.0000 C   0  0
   14.8164    7.3724    0.0000 C   0  0
   14.0940    6.9597    0.0000 C   0  0
   13.3716    7.3724    0.0000 C   0  0
   12.6493    6.9597    0.0000 C   0  0
   11.9269    7.3724    0.0000 C   0  0
   11.2045    7.3724    0.0000 C   0  0
   10.4821    6.9597    0.0000 C   0  0
    9.7597    7.3724    0.0000 C   0  0
    9.0373    6.9597    0.0000 C   0  0
    8.3149    7.3724    0.0000 C   0  0
    7.5926    6.9597    0.0000 C   0  0
    6.8702    7.3724    0.0000 C   0  0
    6.1478    6.9597    0.0000 C   0  0
    5.4254    7.3724    0.0000 C   0  0
   20.4310   10.0271    0.0000 C   0  0
   19.7086    9.6133    0.0000 C   0  0
   18.9862   10.0271    0.0000 C   0  0
   18.2638    9.6133    0.0000 C   0  0
   17.5414   10.0271    0.0000 C   0  0
   16.8190    9.6133    0.0000 C   0  0
   16.0966   10.0271    0.0000 C   0  0
   15.3743    9.6133    0.0000 C   0  0
   14.6519   10.0271    0.0000 C   0  0
   13.9295    9.6133    0.0000 C   0  0
   13.2071   10.0271    0.0000 C   0  0
   12.4847    9.6133    0.0000 C   0  0
   11.7623   10.0271    0.0000 C   0  0
   11.0399    9.6133    0.0000 C   0  0
   10.3176   10.0271    0.0000 C   0  0
    9.5952    9.6133    0.0000 C   0  0
    8.8728   10.0271    0.0000 C   0  0
    8.1504    9.6133    0.0000 C   0  0
    7.4280   10.0271    0.0000 C   0  0
    6.7056    9.6133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011413

> <Synonyms>
LMGL03011413

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011413

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24102

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5673    7.3724    0.0000 C   0  0
   19.8503    6.9596    0.0000 C   0  0  1  0  0  0
   19.1337    7.3724    0.0000 C   0  0
   18.4167    6.9596    0.0000 O   0  0
   17.7001    7.3724    0.0000 C   0  0
   17.7001    8.2008    0.0000 O   0  0
   19.4361    6.2429    0.0000 O   0  0
   18.7193    5.8286    0.0000 C   0  0
   18.7193    5.0000    0.0000 O   0  0
   18.0027    6.2429    0.0000 C   0  0
   16.9833    6.9596    0.0000 C   0  0
   20.5673    8.2001    0.0000 O   0  0
   21.1525    8.7854    0.0000 C   0  0
   21.1525    9.6132    0.0000 C   0  0
   21.8694    8.3715    0.0000 O   0  0
   17.2804    5.8286    0.0000 C   0  0
   16.5580    6.2429    0.0000 C   0  0
   15.8356    5.8286    0.0000 C   0  0
   15.1133    6.2429    0.0000 C   0  0
   14.3909    5.8286    0.0000 C   0  0
   13.6685    6.2429    0.0000 C   0  0
   12.9461    5.8286    0.0000 C   0  0
   12.2238    6.2429    0.0000 C   0  0
   11.5014    5.8286    0.0000 C   0  0
   10.7790    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3343    5.8286    0.0000 C   0  0
    8.6119    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4448    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2610    7.3724    0.0000 C   0  0
   15.5387    6.9596    0.0000 C   0  0
   14.8163    7.3724    0.0000 C   0  0
   14.0939    6.9596    0.0000 C   0  0
   13.3715    7.3724    0.0000 C   0  0
   12.6492    6.9596    0.0000 C   0  0
   11.9268    7.3724    0.0000 C   0  0
   11.2044    7.3724    0.0000 C   0  0
   10.4820    6.9596    0.0000 C   0  0
    9.7597    7.3724    0.0000 C   0  0
    9.0373    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8702    6.9596    0.0000 C   0  0
    6.1478    7.3724    0.0000 C   0  0
    5.4254    6.9596    0.0000 C   0  0
   20.4307   10.0270    0.0000 C   0  0
   19.7084    9.6133    0.0000 C   0  0
   18.9860   10.0270    0.0000 C   0  0
   18.2636    9.6133    0.0000 C   0  0
   17.5412   10.0270    0.0000 C   0  0
   16.8189    9.6133    0.0000 C   0  0
   16.0965   10.0270    0.0000 C   0  0
   15.3741    9.6133    0.0000 C   0  0
   14.6517   10.0270    0.0000 C   0  0
   13.9294    9.6133    0.0000 C   0  0
   13.2070   10.0270    0.0000 C   0  0
   12.4846    9.6133    0.0000 C   0  0
   11.7622   10.0270    0.0000 C   0  0
   11.0399    9.6133    0.0000 C   0  0
   10.3175   10.0270    0.0000 C   0  0
    9.5951    9.6133    0.0000 C   0  0
    8.8727   10.0270    0.0000 C   0  0
    8.1504    9.6133    0.0000 C   0  0
    7.4280   10.0270    0.0000 C   0  0
    6.7056    9.6133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011414

> <Synonyms>
LMGL03011414

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011414

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24103

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5671    7.3724    0.0000 C   0  0
   19.8501    6.9596    0.0000 C   0  0  1  0  0  0
   19.1335    7.3724    0.0000 C   0  0
   18.4165    6.9596    0.0000 O   0  0
   17.6999    7.3724    0.0000 C   0  0
   17.6999    8.2008    0.0000 O   0  0
   19.4359    6.2429    0.0000 O   0  0
   18.7191    5.8286    0.0000 C   0  0
   18.7191    5.0000    0.0000 O   0  0
   18.0025    6.2429    0.0000 C   0  0
   16.9832    6.9596    0.0000 C   0  0
   20.5671    8.2001    0.0000 O   0  0
   21.1523    8.7854    0.0000 C   0  0
   21.1523    9.6131    0.0000 C   0  0
   21.8692    8.3714    0.0000 O   0  0
   17.2802    5.8286    0.0000 C   0  0
   16.5579    6.2429    0.0000 C   0  0
   15.8355    5.8286    0.0000 C   0  0
   15.1131    6.2429    0.0000 C   0  0
   14.3908    5.8286    0.0000 C   0  0
   13.6684    6.2429    0.0000 C   0  0
   12.9460    5.8286    0.0000 C   0  0
   12.2237    6.2429    0.0000 C   0  0
   11.5013    5.8286    0.0000 C   0  0
   10.7789    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6118    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.2609    7.3724    0.0000 C   0  0
   15.5385    6.9596    0.0000 C   0  0
   14.8162    7.3724    0.0000 C   0  0
   14.0938    6.9596    0.0000 C   0  0
   13.3714    7.3724    0.0000 C   0  0
   12.6491    6.9596    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2043    7.3724    0.0000 C   0  0
   10.4820    6.9596    0.0000 C   0  0
    9.7596    7.3724    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8701    7.3724    0.0000 C   0  0
    6.1478    6.9596    0.0000 C   0  0
    5.4254    7.3724    0.0000 C   0  0
   20.4305   10.0270    0.0000 C   0  0
   19.7082    9.6132    0.0000 C   0  0
   18.9858   10.0270    0.0000 C   0  0
   18.2634    9.6132    0.0000 C   0  0
   17.5411   10.0270    0.0000 C   0  0
   16.8187    9.6132    0.0000 C   0  0
   16.0963   10.0270    0.0000 C   0  0
   15.3740    9.6132    0.0000 C   0  0
   14.6516   10.0270    0.0000 C   0  0
   13.9292    9.6132    0.0000 C   0  0
   13.2069   10.0270    0.0000 C   0  0
   12.4845    9.6132    0.0000 C   0  0
   11.7622   10.0270    0.0000 C   0  0
   11.0398    9.6132    0.0000 C   0  0
   10.3174   10.0270    0.0000 C   0  0
    9.5951    9.6132    0.0000 C   0  0
    8.8727   10.0270    0.0000 C   0  0
    8.1503    9.6132    0.0000 C   0  0
    7.4280   10.0270    0.0000 C   0  0
    6.7056    9.6132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011415

> <Synonyms>
LMGL03011415

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011415

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24104

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.7424    7.3542    0.0000 C   0  0
   20.0310    6.9446    0.0000 C   0  0  1  0  0  0
   19.3198    7.3542    0.0000 C   0  0
   18.6084    6.9446    0.0000 O   0  0
   17.8972    7.3542    0.0000 C   0  0
   17.8972    8.1762    0.0000 O   0  0
   19.6199    6.2333    0.0000 O   0  0
   18.9087    5.8223    0.0000 C   0  0
   18.9087    5.0000    0.0000 O   0  0
   18.1975    6.2333    0.0000 C   0  0
   17.1860    6.9446    0.0000 C   0  0
   20.7424    8.1756    0.0000 O   0  0
   21.3232    8.7564    0.0000 C   0  0
   21.3232    9.5777    0.0000 C   0  0
   22.0345    8.3456    0.0000 O   0  0
   17.4808    5.8223    0.0000 C   0  0
   16.7640    6.2333    0.0000 C   0  0
   16.0471    5.8223    0.0000 C   0  0
   15.3303    6.2333    0.0000 C   0  0
   14.6135    5.8223    0.0000 C   0  0
   13.8966    6.2333    0.0000 C   0  0
   13.1798    5.8223    0.0000 C   0  0
   12.4630    6.2333    0.0000 C   0  0
   11.7462    5.8223    0.0000 C   0  0
   11.0293    6.2333    0.0000 C   0  0
   10.3125    5.8223    0.0000 C   0  0
    9.5957    6.2333    0.0000 C   0  0
    8.8788    5.8223    0.0000 C   0  0
    8.1620    6.2333    0.0000 C   0  0
    7.4452    5.8223    0.0000 C   0  0
    6.7284    6.2333    0.0000 C   0  0
    6.0115    5.8223    0.0000 C   0  0
    5.2947    6.2333    0.0000 C   0  0
   16.4693    7.3542    0.0000 C   0  0
   15.7524    6.9446    0.0000 C   0  0
   15.0356    7.3542    0.0000 C   0  0
   14.3188    6.9446    0.0000 C   0  0
   13.6019    7.3542    0.0000 C   0  0
   12.8851    6.9446    0.0000 C   0  0
   12.1683    7.3542    0.0000 C   0  0
   11.4515    6.9446    0.0000 C   0  0
   10.7346    7.3542    0.0000 C   0  0
   10.0178    6.9446    0.0000 C   0  0
    9.3010    7.3542    0.0000 C   0  0
    8.5841    6.9446    0.0000 C   0  0
    7.8673    7.3542    0.0000 C   0  0
    7.1505    6.9446    0.0000 C   0  0
    6.4337    7.3542    0.0000 C   0  0
    5.7168    6.9446    0.0000 C   0  0
    5.0000    7.3542    0.0000 C   0  0
   20.6069    9.9884    0.0000 C   0  0
   19.8901    9.5778    0.0000 C   0  0
   19.1733    9.9884    0.0000 C   0  0
   18.4565    9.5778    0.0000 C   0  0
   17.7396    9.9884    0.0000 C   0  0
   17.0228    9.5778    0.0000 C   0  0
   16.3060    9.9884    0.0000 C   0  0
   15.5891    9.5778    0.0000 C   0  0
   14.8723    9.9884    0.0000 C   0  0
   14.1555    9.5778    0.0000 C   0  0
   13.4387    9.9884    0.0000 C   0  0
   12.7218    9.5778    0.0000 C   0  0
   12.0050    9.9884    0.0000 C   0  0
   11.2882    9.5778    0.0000 C   0  0
   10.5714    9.9884    0.0000 C   0  0
    9.8545    9.5778    0.0000 C   0  0
    9.1377    9.9884    0.0000 C   0  0
    8.4209    9.5778    0.0000 C   0  0
    7.7040    9.9884    0.0000 C   0  0
    6.9872    9.5778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011416

> <Synonyms>
LMGL03011416

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011416

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24105

> <Molecular_Formula>
C64H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.93979

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9463    7.3632    0.0000 C   0  0
   21.2321    6.9521    0.0000 C   0  0  1  0  0  0
   20.5182    7.3632    0.0000 C   0  0
   19.8040    6.9521    0.0000 O   0  0
   19.0901    7.3632    0.0000 C   0  0
   19.0901    8.1884    0.0000 O   0  0
   20.8194    6.2381    0.0000 O   0  0
   20.1054    5.8254    0.0000 C   0  0
   20.1054    5.0000    0.0000 O   0  0
   19.3916    6.2381    0.0000 C   0  0
   18.3761    6.9521    0.0000 C   0  0
   21.9463    8.1878    0.0000 O   0  0
   22.5292    8.7708    0.0000 C   0  0
   22.5292    9.5953    0.0000 C   0  0
   23.2433    8.3585    0.0000 O   0  0
   18.6721    5.8254    0.0000 C   0  0
   17.9525    6.2381    0.0000 C   0  0
   17.2329    5.8254    0.0000 C   0  0
   16.5133    6.2381    0.0000 C   0  0
   15.7937    5.8254    0.0000 C   0  0
   15.0742    6.2381    0.0000 C   0  0
   14.3546    5.8254    0.0000 C   0  0
   13.6350    6.2381    0.0000 C   0  0
   12.9154    5.8254    0.0000 C   0  0
   12.1958    6.2381    0.0000 C   0  0
   11.4762    5.8254    0.0000 C   0  0
   10.7567    5.8254    0.0000 C   0  0
   10.0371    6.2381    0.0000 C   0  0
    9.3175    5.8254    0.0000 C   0  0
    8.5979    6.2381    0.0000 C   0  0
    7.8783    5.8254    0.0000 C   0  0
    7.1587    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   17.6567    7.3632    0.0000 C   0  0
   16.9371    6.9521    0.0000 C   0  0
   16.2175    7.3632    0.0000 C   0  0
   15.4979    6.9521    0.0000 C   0  0
   14.7783    7.3632    0.0000 C   0  0
   14.0587    6.9521    0.0000 C   0  0
   13.3392    7.3632    0.0000 C   0  0
   12.6196    6.9521    0.0000 C   0  0
   11.9000    7.3632    0.0000 C   0  0
   11.1804    6.9521    0.0000 C   0  0
   10.4608    7.3632    0.0000 C   0  0
    9.7413    6.9521    0.0000 C   0  0
    9.0217    7.3632    0.0000 C   0  0
    8.3021    6.9521    0.0000 C   0  0
   21.8102   10.0076    0.0000 C   0  0
   21.0907    9.5954    0.0000 C   0  0
   20.3711   10.0076    0.0000 C   0  0
   19.6515    9.5954    0.0000 C   0  0
   18.9319   10.0076    0.0000 C   0  0
   18.2123    9.5954    0.0000 C   0  0
   17.4928   10.0076    0.0000 C   0  0
   16.7732    9.5954    0.0000 C   0  0
   16.0536   10.0076    0.0000 C   0  0
   15.3340    9.5954    0.0000 C   0  0
   14.6144   10.0076    0.0000 C   0  0
   13.8948   10.0076    0.0000 C   0  0
   13.1753    9.5954    0.0000 C   0  0
   12.4557   10.0076    0.0000 C   0  0
   11.7361    9.5954    0.0000 C   0  0
   11.0165   10.0076    0.0000 C   0  0
   10.2969    9.5954    0.0000 C   0  0
    9.5773   10.0076    0.0000 C   0  0
    8.8578    9.5954    0.0000 C   0  0
    8.1382   10.0076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011417

> <Synonyms>
LMGL03011417

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011417

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24106

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9460    7.3632    0.0000 C   0  0
   21.2319    6.9520    0.0000 C   0  0  1  0  0  0
   20.5180    7.3632    0.0000 C   0  0
   19.8038    6.9520    0.0000 O   0  0
   19.0899    7.3632    0.0000 C   0  0
   19.0899    8.1884    0.0000 O   0  0
   20.8192    6.2381    0.0000 O   0  0
   20.1052    5.8254    0.0000 C   0  0
   20.1052    5.0000    0.0000 O   0  0
   19.3914    6.2381    0.0000 C   0  0
   18.3760    6.9520    0.0000 C   0  0
   21.9460    8.1877    0.0000 O   0  0
   22.5290    8.7708    0.0000 C   0  0
   22.5290    9.5953    0.0000 C   0  0
   23.2431    8.3584    0.0000 O   0  0
   18.6719    5.8254    0.0000 C   0  0
   17.9523    6.2381    0.0000 C   0  0
   17.2327    5.8254    0.0000 C   0  0
   16.5132    6.2381    0.0000 C   0  0
   15.7936    5.8254    0.0000 C   0  0
   15.0740    6.2381    0.0000 C   0  0
   14.3545    5.8254    0.0000 C   0  0
   13.6349    6.2381    0.0000 C   0  0
   12.9153    5.8254    0.0000 C   0  0
   12.1957    6.2381    0.0000 C   0  0
   11.4762    5.8254    0.0000 C   0  0
   10.7566    6.2381    0.0000 C   0  0
   10.0370    5.8254    0.0000 C   0  0
    9.3174    6.2381    0.0000 C   0  0
    8.5979    5.8254    0.0000 C   0  0
    7.8783    6.2381    0.0000 C   0  0
    7.1587    5.8254    0.0000 C   0  0
    6.4391    6.2381    0.0000 C   0  0
    5.7196    5.8254    0.0000 C   0  0
    5.0000    6.2381    0.0000 C   0  0
   17.6565    7.3632    0.0000 C   0  0
   16.9369    6.9520    0.0000 C   0  0
   16.2173    7.3632    0.0000 C   0  0
   15.4978    6.9520    0.0000 C   0  0
   14.7782    7.3632    0.0000 C   0  0
   14.0586    6.9520    0.0000 C   0  0
   13.3391    7.3632    0.0000 C   0  0
   12.6195    7.3632    0.0000 C   0  0
   11.8999    6.9520    0.0000 C   0  0
   11.1803    7.3632    0.0000 C   0  0
   10.4608    6.9520    0.0000 C   0  0
    9.7412    7.3632    0.0000 C   0  0
    9.0216    6.9520    0.0000 C   0  0
    8.3020    7.3632    0.0000 C   0  0
   21.8100   10.0075    0.0000 C   0  0
   21.0905    9.5954    0.0000 C   0  0
   20.3709   10.0075    0.0000 C   0  0
   19.6513    9.5954    0.0000 C   0  0
   18.9317   10.0075    0.0000 C   0  0
   18.2122    9.5954    0.0000 C   0  0
   17.4926   10.0075    0.0000 C   0  0
   16.7730    9.5954    0.0000 C   0  0
   16.0534   10.0075    0.0000 C   0  0
   15.3339    9.5954    0.0000 C   0  0
   14.6143   10.0075    0.0000 C   0  0
   13.8947   10.0075    0.0000 C   0  0
   13.1752    9.5954    0.0000 C   0  0
   12.4556   10.0075    0.0000 C   0  0
   11.7360    9.5954    0.0000 C   0  0
   11.0164   10.0075    0.0000 C   0  0
   10.2969    9.5954    0.0000 C   0  0
    9.5773   10.0075    0.0000 C   0  0
    8.8577    9.5954    0.0000 C   0  0
    8.1381   10.0075    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011418

> <Synonyms>
LMGL03011418

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011418

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24107

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.1956    7.3587    0.0000 C   0  0
   20.4828    6.9483    0.0000 C   0  0  1  0  0  0
   19.7703    7.3587    0.0000 C   0  0
   19.0575    6.9483    0.0000 O   0  0
   18.3449    7.3587    0.0000 C   0  0
   18.3449    8.1823    0.0000 O   0  0
   20.0709    6.2357    0.0000 O   0  0
   19.3583    5.8238    0.0000 C   0  0
   19.3583    5.0000    0.0000 O   0  0
   18.6458    6.2357    0.0000 C   0  0
   17.6323    6.9483    0.0000 C   0  0
   21.1956    8.1816    0.0000 O   0  0
   21.7775    8.7636    0.0000 C   0  0
   21.7775    9.5865    0.0000 C   0  0
   22.4902    8.3520    0.0000 O   0  0
   17.9277    5.8238    0.0000 C   0  0
   17.2095    6.2357    0.0000 C   0  0
   16.4913    5.8238    0.0000 C   0  0
   15.7731    6.2357    0.0000 C   0  0
   15.0549    5.8238    0.0000 C   0  0
   14.3367    6.2357    0.0000 C   0  0
   13.6185    5.8238    0.0000 C   0  0
   12.9003    6.2357    0.0000 C   0  0
   12.1821    5.8238    0.0000 C   0  0
   11.4638    6.2357    0.0000 C   0  0
   10.7456    5.8238    0.0000 C   0  0
   10.0274    6.2357    0.0000 C   0  0
    9.3092    5.8238    0.0000 C   0  0
    8.5910    6.2357    0.0000 C   0  0
    7.8728    5.8238    0.0000 C   0  0
    7.1546    6.2357    0.0000 C   0  0
    6.4364    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.9142    7.3587    0.0000 C   0  0
   16.1960    6.9483    0.0000 C   0  0
   15.4778    7.3587    0.0000 C   0  0
   14.7596    6.9483    0.0000 C   0  0
   14.0414    7.3587    0.0000 C   0  0
   13.3232    6.9483    0.0000 C   0  0
   12.6050    7.3587    0.0000 C   0  0
   11.8868    6.9483    0.0000 C   0  0
   11.1686    7.3587    0.0000 C   0  0
   10.4504    6.9483    0.0000 C   0  0
    9.7322    7.3587    0.0000 C   0  0
    9.0140    6.9483    0.0000 C   0  0
    8.2958    7.3587    0.0000 C   0  0
    7.5776    6.9483    0.0000 C   0  0
    6.8594    7.3587    0.0000 C   0  0
   21.0599    9.9980    0.0000 C   0  0
   20.3417    9.5866    0.0000 C   0  0
   19.6235    9.9980    0.0000 C   0  0
   18.9052    9.5866    0.0000 C   0  0
   18.1870    9.9980    0.0000 C   0  0
   17.4688    9.5866    0.0000 C   0  0
   16.7506    9.9980    0.0000 C   0  0
   16.0324    9.5866    0.0000 C   0  0
   15.3142    9.9980    0.0000 C   0  0
   14.5960    9.5866    0.0000 C   0  0
   13.8778    9.9980    0.0000 C   0  0
   13.1596    9.9980    0.0000 C   0  0
   12.4414    9.5866    0.0000 C   0  0
   11.7232    9.9980    0.0000 C   0  0
   11.0050    9.5866    0.0000 C   0  0
   10.2868    9.9980    0.0000 C   0  0
    9.5686    9.5866    0.0000 C   0  0
    8.8504    9.9980    0.0000 C   0  0
    8.1322    9.5866    0.0000 C   0  0
    7.4140    9.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011419

> <Synonyms>
LMGL03011419

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011419

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24108

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6618    7.3868    0.0000 C   0  0
   19.9405    6.9715    0.0000 C   0  0  1  0  0  0
   19.2195    7.3868    0.0000 C   0  0
   18.4982    6.9715    0.0000 O   0  0
   17.7772    7.3868    0.0000 C   0  0
   17.7772    8.2203    0.0000 O   0  0
   19.5237    6.2504    0.0000 O   0  0
   18.8026    5.8337    0.0000 C   0  0
   18.8026    5.0000    0.0000 O   0  0
   18.0816    6.2504    0.0000 C   0  0
   17.0561    6.9715    0.0000 C   0  0
   20.6618    8.2196    0.0000 O   0  0
   21.2506    8.8084    0.0000 C   0  0
   21.2506    9.6412    0.0000 C   0  0
   21.9718    8.3920    0.0000 O   0  0
   17.3549    5.8337    0.0000 C   0  0
   16.6282    6.2504    0.0000 C   0  0
   15.9014    5.8337    0.0000 C   0  0
   15.1747    5.8337    0.0000 C   0  0
   14.4479    6.2504    0.0000 C   0  0
   13.7211    5.8337    0.0000 C   0  0
   12.9944    5.8337    0.0000 C   0  0
   12.2676    6.2504    0.0000 C   0  0
   11.5409    5.8337    0.0000 C   0  0
   10.8141    5.8337    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3606    5.8337    0.0000 C   0  0
    8.6338    5.8337    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8337    0.0000 C   0  0
    6.4535    5.8337    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
   16.3294    7.3868    0.0000 C   0  0
   15.6026    6.9715    0.0000 C   0  0
   14.8759    7.3868    0.0000 C   0  0
   14.1491    6.9715    0.0000 C   0  0
   13.4224    7.3868    0.0000 C   0  0
   12.6956    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2421    7.3868    0.0000 C   0  0
   10.5153    6.9715    0.0000 C   0  0
    9.7886    7.3868    0.0000 C   0  0
    9.0618    6.9715    0.0000 C   0  0
    8.3350    7.3868    0.0000 C   0  0
    7.6083    6.9715    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
   20.5244   10.0576    0.0000 C   0  0
   19.7977    9.6413    0.0000 C   0  0
   19.0709   10.0576    0.0000 C   0  0
   18.3441    9.6413    0.0000 C   0  0
   17.6174   10.0576    0.0000 C   0  0
   16.8906    9.6413    0.0000 C   0  0
   16.1639   10.0576    0.0000 C   0  0
   15.4371    9.6413    0.0000 C   0  0
   14.7103   10.0576    0.0000 C   0  0
   13.9836    9.6413    0.0000 C   0  0
   13.2568   10.0576    0.0000 C   0  0
   12.5301   10.0576    0.0000 C   0  0
   11.8033    9.6413    0.0000 C   0  0
   11.0765   10.0576    0.0000 C   0  0
   10.3498    9.6413    0.0000 C   0  0
    9.6230   10.0576    0.0000 C   0  0
    8.8962    9.6413    0.0000 C   0  0
    8.1695   10.0576    0.0000 C   0  0
    7.4427    9.6413    0.0000 C   0  0
    6.7160   10.0576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011420

> <Synonyms>
LMGL03011420

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011420

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24109

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6616    7.3868    0.0000 C   0  0
   19.9403    6.9715    0.0000 C   0  0  1  0  0  0
   19.2193    7.3868    0.0000 C   0  0
   18.4980    6.9715    0.0000 O   0  0
   17.7770    7.3868    0.0000 C   0  0
   17.7770    8.2202    0.0000 O   0  0
   19.5235    6.2504    0.0000 O   0  0
   18.8024    5.8336    0.0000 C   0  0
   18.8024    5.0000    0.0000 O   0  0
   18.0814    6.2504    0.0000 C   0  0
   17.0559    6.9715    0.0000 C   0  0
   20.6616    8.2195    0.0000 O   0  0
   21.2504    8.8084    0.0000 C   0  0
   21.2504    9.6411    0.0000 C   0  0
   21.9716    8.3919    0.0000 O   0  0
   17.3548    5.8336    0.0000 C   0  0
   16.6280    6.2504    0.0000 C   0  0
   15.9013    5.8336    0.0000 C   0  0
   15.1745    5.8336    0.0000 C   0  0
   14.4478    6.2504    0.0000 C   0  0
   13.7210    5.8336    0.0000 C   0  0
   12.9943    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5408    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6338    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8336    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7268    5.8336    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3293    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0617    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6082    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5242   10.0575    0.0000 C   0  0
   19.7975    9.6412    0.0000 C   0  0
   19.0707   10.0575    0.0000 C   0  0
   18.3440    9.6412    0.0000 C   0  0
   17.6172   10.0575    0.0000 C   0  0
   16.8905    9.6412    0.0000 C   0  0
   16.1637   10.0575    0.0000 C   0  0
   15.4370    9.6412    0.0000 C   0  0
   14.7102   10.0575    0.0000 C   0  0
   13.9835    9.6412    0.0000 C   0  0
   13.2567   10.0575    0.0000 C   0  0
   12.5300   10.0575    0.0000 C   0  0
   11.8032    9.6412    0.0000 C   0  0
   11.0765   10.0575    0.0000 C   0  0
   10.3497    9.6412    0.0000 C   0  0
    9.6229   10.0575    0.0000 C   0  0
    8.8962    9.6412    0.0000 C   0  0
    8.1694   10.0575    0.0000 C   0  0
    7.4427    9.6412    0.0000 C   0  0
    6.7159   10.0575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011421

> <Synonyms>
LMGL03011421

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011421

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24110

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5676    7.3725    0.0000 C   0  0
   19.8507    6.9597    0.0000 C   0  0  1  0  0  0
   19.1340    7.3725    0.0000 C   0  0
   18.4170    6.9597    0.0000 O   0  0
   17.7003    7.3725    0.0000 C   0  0
   17.7003    8.2009    0.0000 O   0  0
   19.4364    6.2429    0.0000 O   0  0
   18.7196    5.8286    0.0000 C   0  0
   18.7196    5.0000    0.0000 O   0  0
   18.0029    6.2429    0.0000 C   0  0
   16.9836    6.9597    0.0000 C   0  0
   20.5676    8.2002    0.0000 O   0  0
   21.1529    8.7855    0.0000 C   0  0
   21.1529    9.6133    0.0000 C   0  0
   21.8697    8.3716    0.0000 O   0  0
   17.2807    5.8286    0.0000 C   0  0
   16.5583    6.2429    0.0000 C   0  0
   15.8359    5.8286    0.0000 C   0  0
   15.1135    6.2429    0.0000 C   0  0
   14.3911    5.8286    0.0000 C   0  0
   13.6687    6.2429    0.0000 C   0  0
   12.9463    6.2429    0.0000 C   0  0
   12.2239    5.8286    0.0000 C   0  0
   11.5015    6.2429    0.0000 C   0  0
   10.7791    6.2429    0.0000 C   0  0
   10.0567    5.8286    0.0000 C   0  0
    9.3343    6.2429    0.0000 C   0  0
    8.6120    6.2429    0.0000 C   0  0
    7.8896    5.8286    0.0000 C   0  0
    7.1672    6.2429    0.0000 C   0  0
    6.4448    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.2613    7.3725    0.0000 C   0  0
   15.5389    6.9597    0.0000 C   0  0
   14.8165    7.3725    0.0000 C   0  0
   14.0941    6.9597    0.0000 C   0  0
   13.3717    7.3725    0.0000 C   0  0
   12.6493    6.9597    0.0000 C   0  0
   11.9269    7.3725    0.0000 C   0  0
   11.2045    6.9597    0.0000 C   0  0
   10.4821    7.3725    0.0000 C   0  0
    9.7598    6.9597    0.0000 C   0  0
    9.0374    7.3725    0.0000 C   0  0
    8.3150    6.9597    0.0000 C   0  0
    7.5926    7.3725    0.0000 C   0  0
    6.8702    6.9597    0.0000 C   0  0
    6.1478    7.3725    0.0000 C   0  0
    5.4254    6.9597    0.0000 C   0  0
   20.4311   10.0271    0.0000 C   0  0
   19.7087    9.6134    0.0000 C   0  0
   18.9863   10.0271    0.0000 C   0  0
   18.2639    9.6134    0.0000 C   0  0
   17.5415   10.0271    0.0000 C   0  0
   16.8191    9.6134    0.0000 C   0  0
   16.0967   10.0271    0.0000 C   0  0
   15.3743    9.6134    0.0000 C   0  0
   14.6520   10.0271    0.0000 C   0  0
   13.9296    9.6134    0.0000 C   0  0
   13.2072   10.0271    0.0000 C   0  0
   12.4848   10.0271    0.0000 C   0  0
   11.7624    9.6134    0.0000 C   0  0
   11.0400   10.0271    0.0000 C   0  0
   10.3176    9.6134    0.0000 C   0  0
    9.5952   10.0271    0.0000 C   0  0
    8.8728    9.6134    0.0000 C   0  0
    8.1504   10.0271    0.0000 C   0  0
    7.4280    9.6134    0.0000 C   0  0
    6.7056   10.0271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011422

> <Synonyms>
LMGL03011422

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011422

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24111

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5674    7.3724    0.0000 C   0  0
   19.8505    6.9597    0.0000 C   0  0  1  0  0  0
   19.1338    7.3724    0.0000 C   0  0
   18.4168    6.9597    0.0000 O   0  0
   17.7002    7.3724    0.0000 C   0  0
   17.7002    8.2009    0.0000 O   0  0
   19.4362    6.2429    0.0000 O   0  0
   18.7194    5.8286    0.0000 C   0  0
   18.7194    5.0000    0.0000 O   0  0
   18.0028    6.2429    0.0000 C   0  0
   16.9834    6.9597    0.0000 C   0  0
   20.5674    8.2002    0.0000 O   0  0
   21.1527    8.7855    0.0000 C   0  0
   21.1527    9.6132    0.0000 C   0  0
   21.8695    8.3715    0.0000 O   0  0
   17.2805    5.8286    0.0000 C   0  0
   16.5581    6.2429    0.0000 C   0  0
   15.8357    5.8286    0.0000 C   0  0
   15.1133    6.2429    0.0000 C   0  0
   14.3910    5.8286    0.0000 C   0  0
   13.6686    6.2429    0.0000 C   0  0
   12.9462    5.8286    0.0000 C   0  0
   12.2238    6.2429    0.0000 C   0  0
   11.5014    5.8286    0.0000 C   0  0
   10.7791    5.8286    0.0000 C   0  0
   10.0567    6.2429    0.0000 C   0  0
    9.3343    5.8286    0.0000 C   0  0
    8.6119    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4448    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2611    7.3724    0.0000 C   0  0
   15.5388    6.9597    0.0000 C   0  0
   14.8164    7.3724    0.0000 C   0  0
   14.0940    6.9597    0.0000 C   0  0
   13.3716    7.3724    0.0000 C   0  0
   12.6492    6.9597    0.0000 C   0  0
   11.9268    7.3724    0.0000 C   0  0
   11.2045    7.3724    0.0000 C   0  0
   10.4821    6.9597    0.0000 C   0  0
    9.7597    7.3724    0.0000 C   0  0
    9.0373    6.9597    0.0000 C   0  0
    8.3149    7.3724    0.0000 C   0  0
    7.5925    6.9597    0.0000 C   0  0
    6.8702    7.3724    0.0000 C   0  0
    6.1478    6.9597    0.0000 C   0  0
    5.4254    7.3724    0.0000 C   0  0
   20.4309   10.0271    0.0000 C   0  0
   19.7085    9.6133    0.0000 C   0  0
   18.9861   10.0271    0.0000 C   0  0
   18.2637    9.6133    0.0000 C   0  0
   17.5414   10.0271    0.0000 C   0  0
   16.8190    9.6133    0.0000 C   0  0
   16.0966   10.0271    0.0000 C   0  0
   15.3742    9.6133    0.0000 C   0  0
   14.6518   10.0271    0.0000 C   0  0
   13.9294    9.6133    0.0000 C   0  0
   13.2071   10.0271    0.0000 C   0  0
   12.4847   10.0271    0.0000 C   0  0
   11.7623    9.6133    0.0000 C   0  0
   11.0399   10.0271    0.0000 C   0  0
   10.3175    9.6133    0.0000 C   0  0
    9.5952   10.0271    0.0000 C   0  0
    8.8728    9.6133    0.0000 C   0  0
    8.1504   10.0271    0.0000 C   0  0
    7.4280    9.6133    0.0000 C   0  0
    6.7056   10.0271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011423

> <Synonyms>
LMGL03011423

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011423

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24112

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5672    7.3724    0.0000 C   0  0
   19.8503    6.9596    0.0000 C   0  0  1  0  0  0
   19.1336    7.3724    0.0000 C   0  0
   18.4167    6.9596    0.0000 O   0  0
   17.7000    7.3724    0.0000 C   0  0
   17.7000    8.2008    0.0000 O   0  0
   19.4360    6.2429    0.0000 O   0  0
   18.7193    5.8286    0.0000 C   0  0
   18.7193    5.0000    0.0000 O   0  0
   18.0026    6.2429    0.0000 C   0  0
   16.9833    6.9596    0.0000 C   0  0
   20.5672    8.2001    0.0000 O   0  0
   21.1525    8.7854    0.0000 C   0  0
   21.1525    9.6132    0.0000 C   0  0
   21.8693    8.3715    0.0000 O   0  0
   17.2803    5.8286    0.0000 C   0  0
   16.5580    6.2429    0.0000 C   0  0
   15.8356    5.8286    0.0000 C   0  0
   15.1132    6.2429    0.0000 C   0  0
   14.3908    5.8286    0.0000 C   0  0
   13.6685    6.2429    0.0000 C   0  0
   12.9461    5.8286    0.0000 C   0  0
   12.2237    6.2429    0.0000 C   0  0
   11.5014    5.8286    0.0000 C   0  0
   10.7790    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6119    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.2610    7.3724    0.0000 C   0  0
   15.5386    6.9596    0.0000 C   0  0
   14.8162    7.3724    0.0000 C   0  0
   14.0939    6.9596    0.0000 C   0  0
   13.3715    7.3724    0.0000 C   0  0
   12.6491    6.9596    0.0000 C   0  0
   11.9268    7.3724    0.0000 C   0  0
   11.2044    7.3724    0.0000 C   0  0
   10.4820    6.9596    0.0000 C   0  0
    9.7596    7.3724    0.0000 C   0  0
    9.0373    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8701    6.9596    0.0000 C   0  0
    6.1478    7.3724    0.0000 C   0  0
    5.4254    6.9596    0.0000 C   0  0
   20.4307   10.0270    0.0000 C   0  0
   19.7083    9.6133    0.0000 C   0  0
   18.9859   10.0270    0.0000 C   0  0
   18.2636    9.6133    0.0000 C   0  0
   17.5412   10.0270    0.0000 C   0  0
   16.8188    9.6133    0.0000 C   0  0
   16.0964   10.0270    0.0000 C   0  0
   15.3741    9.6133    0.0000 C   0  0
   14.6517   10.0270    0.0000 C   0  0
   13.9293    9.6133    0.0000 C   0  0
   13.2070   10.0270    0.0000 C   0  0
   12.4846   10.0270    0.0000 C   0  0
   11.7622    9.6133    0.0000 C   0  0
   11.0398   10.0270    0.0000 C   0  0
   10.3175    9.6133    0.0000 C   0  0
    9.5951   10.0270    0.0000 C   0  0
    8.8727    9.6133    0.0000 C   0  0
    8.1503   10.0270    0.0000 C   0  0
    7.4280    9.6133    0.0000 C   0  0
    6.7056   10.0270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011424

> <Synonyms>
LMGL03011424

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011424

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24113

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5670    7.3724    0.0000 C   0  0
   19.8501    6.9596    0.0000 C   0  0  1  0  0  0
   19.1334    7.3724    0.0000 C   0  0
   18.4165    6.9596    0.0000 O   0  0
   17.6998    7.3724    0.0000 C   0  0
   17.6998    8.2008    0.0000 O   0  0
   19.4358    6.2429    0.0000 O   0  0
   18.7191    5.8286    0.0000 C   0  0
   18.7191    5.0000    0.0000 O   0  0
   18.0024    6.2429    0.0000 C   0  0
   16.9831    6.9596    0.0000 C   0  0
   20.5670    8.2001    0.0000 O   0  0
   21.1522    8.7854    0.0000 C   0  0
   21.1522    9.6131    0.0000 C   0  0
   21.8691    8.3714    0.0000 O   0  0
   17.2802    5.8286    0.0000 C   0  0
   16.5578    6.2429    0.0000 C   0  0
   15.8354    5.8286    0.0000 C   0  0
   15.1131    6.2429    0.0000 C   0  0
   14.3907    5.8286    0.0000 C   0  0
   13.6684    6.2429    0.0000 C   0  0
   12.9460    5.8286    0.0000 C   0  0
   12.2236    6.2429    0.0000 C   0  0
   11.5013    5.8286    0.0000 C   0  0
   10.7789    6.2429    0.0000 C   0  0
   10.0565    5.8286    0.0000 C   0  0
    9.3342    6.2429    0.0000 C   0  0
    8.6118    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4447    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2608    7.3724    0.0000 C   0  0
   15.5385    6.9596    0.0000 C   0  0
   14.8161    7.3724    0.0000 C   0  0
   14.0937    6.9596    0.0000 C   0  0
   13.3714    7.3724    0.0000 C   0  0
   12.6490    6.9596    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2043    7.3724    0.0000 C   0  0
   10.4819    6.9596    0.0000 C   0  0
    9.7596    7.3724    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3148    6.9596    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8701    7.3724    0.0000 C   0  0
    6.1478    6.9596    0.0000 C   0  0
    5.4254    7.3724    0.0000 C   0  0
   20.4305   10.0269    0.0000 C   0  0
   19.7081    9.6132    0.0000 C   0  0
   18.9858   10.0269    0.0000 C   0  0
   18.2634    9.6132    0.0000 C   0  0
   17.5410   10.0269    0.0000 C   0  0
   16.8187    9.6132    0.0000 C   0  0
   16.0963   10.0269    0.0000 C   0  0
   15.3739    9.6132    0.0000 C   0  0
   14.6516   10.0269    0.0000 C   0  0
   13.9292    9.6132    0.0000 C   0  0
   13.2068   10.0269    0.0000 C   0  0
   12.4845   10.0269    0.0000 C   0  0
   11.7621    9.6132    0.0000 C   0  0
   11.0398   10.0269    0.0000 C   0  0
   10.3174    9.6132    0.0000 C   0  0
    9.5950   10.0269    0.0000 C   0  0
    8.8727    9.6132    0.0000 C   0  0
    8.1503   10.0269    0.0000 C   0  0
    7.4279    9.6132    0.0000 C   0  0
    6.7056   10.0269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011425

> <Synonyms>
LMGL03011425

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011425

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24114

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7731    7.3588    0.0000 C   0  0
   20.0603    6.9484    0.0000 C   0  0  1  0  0  0
   19.3477    7.3588    0.0000 C   0  0
   18.6349    6.9484    0.0000 O   0  0
   17.9223    7.3588    0.0000 C   0  0
   17.9223    8.1824    0.0000 O   0  0
   19.6484    6.2357    0.0000 O   0  0
   18.9357    5.8239    0.0000 C   0  0
   18.9357    5.0000    0.0000 O   0  0
   18.2232    6.2357    0.0000 C   0  0
   17.2097    6.9484    0.0000 C   0  0
   20.7731    8.1817    0.0000 O   0  0
   21.3550    8.7637    0.0000 C   0  0
   21.3550    9.5867    0.0000 C   0  0
   22.0677    8.3521    0.0000 O   0  0
   17.5051    5.8239    0.0000 C   0  0
   16.7869    6.2357    0.0000 C   0  0
   16.0686    5.8239    0.0000 C   0  0
   15.3504    6.2357    0.0000 C   0  0
   14.6322    5.8239    0.0000 C   0  0
   13.9140    6.2357    0.0000 C   0  0
   13.1957    5.8239    0.0000 C   0  0
   12.4775    6.2357    0.0000 C   0  0
   11.7593    5.8239    0.0000 C   0  0
   11.0411    6.2357    0.0000 C   0  0
   10.3228    5.8239    0.0000 C   0  0
    9.6046    6.2357    0.0000 C   0  0
    8.8864    5.8239    0.0000 C   0  0
    8.1682    6.2357    0.0000 C   0  0
    7.4499    5.8239    0.0000 C   0  0
    6.7317    6.2357    0.0000 C   0  0
    6.0135    5.8239    0.0000 C   0  0
   16.4916    7.3588    0.0000 C   0  0
   15.7734    6.9484    0.0000 C   0  0
   15.0551    7.3588    0.0000 C   0  0
   14.3369    6.9484    0.0000 C   0  0
   13.6187    7.3588    0.0000 C   0  0
   12.9005    6.9484    0.0000 C   0  0
   12.1822    7.3588    0.0000 C   0  0
   11.4640    6.9484    0.0000 C   0  0
   10.7458    7.3588    0.0000 C   0  0
   10.0276    6.9484    0.0000 C   0  0
    9.3093    7.3588    0.0000 C   0  0
    8.5911    6.9484    0.0000 C   0  0
    7.8729    7.3588    0.0000 C   0  0
    7.1547    6.9484    0.0000 C   0  0
    6.4364    7.3588    0.0000 C   0  0
    5.7182    6.9484    0.0000 C   0  0
    5.0000    7.3588    0.0000 C   0  0
   20.6373    9.9981    0.0000 C   0  0
   19.9191    9.5868    0.0000 C   0  0
   19.2009    9.9981    0.0000 C   0  0
   18.4827    9.5868    0.0000 C   0  0
   17.7644    9.9981    0.0000 C   0  0
   17.0462    9.5868    0.0000 C   0  0
   16.3280    9.9981    0.0000 C   0  0
   15.6098    9.5868    0.0000 C   0  0
   14.8915    9.9981    0.0000 C   0  0
   14.1733    9.5868    0.0000 C   0  0
   13.4551    9.9981    0.0000 C   0  0
   12.7369    9.9981    0.0000 C   0  0
   12.0186    9.5868    0.0000 C   0  0
   11.3004    9.9981    0.0000 C   0  0
   10.5822    9.5868    0.0000 C   0  0
    9.8640    9.9981    0.0000 C   0  0
    9.1457    9.5868    0.0000 C   0  0
    8.4275    9.9981    0.0000 C   0  0
    7.7093    9.5868    0.0000 C   0  0
    6.9911    9.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011426

> <Synonyms>
LMGL03011426

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011426

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24115

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9789    7.3678    0.0000 C   0  0
   21.2633    6.9558    0.0000 C   0  0  1  0  0  0
   20.5481    7.3678    0.0000 C   0  0
   19.8325    6.9558    0.0000 O   0  0
   19.1173    7.3678    0.0000 C   0  0
   19.1173    8.1946    0.0000 O   0  0
   20.8499    6.2405    0.0000 O   0  0
   20.1345    5.8270    0.0000 C   0  0
   20.1345    5.0000    0.0000 O   0  0
   19.4193    6.2405    0.0000 C   0  0
   18.4019    6.9558    0.0000 C   0  0
   21.9789    8.1939    0.0000 O   0  0
   22.5630    8.7781    0.0000 C   0  0
   22.5630    9.6042    0.0000 C   0  0
   23.2785    8.3649    0.0000 O   0  0
   18.6984    5.8270    0.0000 C   0  0
   17.9774    6.2405    0.0000 C   0  0
   17.2565    5.8270    0.0000 C   0  0
   16.5355    6.2405    0.0000 C   0  0
   15.8145    5.8270    0.0000 C   0  0
   15.0936    6.2405    0.0000 C   0  0
   14.3726    5.8270    0.0000 C   0  0
   13.6516    6.2405    0.0000 C   0  0
   12.9307    5.8270    0.0000 C   0  0
   12.2097    6.2405    0.0000 C   0  0
   11.4887    5.8270    0.0000 C   0  0
   10.7677    6.2405    0.0000 C   0  0
   10.0468    5.8270    0.0000 C   0  0
    9.3258    6.2405    0.0000 C   0  0
    8.6048    5.8270    0.0000 C   0  0
    7.8839    6.2405    0.0000 C   0  0
    7.1629    5.8270    0.0000 C   0  0
    6.4419    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   17.6810    7.3678    0.0000 C   0  0
   16.9601    6.9558    0.0000 C   0  0
   16.2391    7.3678    0.0000 C   0  0
   15.5181    6.9558    0.0000 C   0  0
   14.7972    7.3678    0.0000 C   0  0
   14.0762    6.9558    0.0000 C   0  0
   13.3552    7.3678    0.0000 C   0  0
   12.6343    6.9558    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1923    6.9558    0.0000 C   0  0
   10.4714    7.3678    0.0000 C   0  0
    9.7504    6.9558    0.0000 C   0  0
    9.0294    7.3678    0.0000 C   0  0
    8.3084    6.9558    0.0000 C   0  0
   21.8426   10.0172    0.0000 C   0  0
   21.1217    9.6043    0.0000 C   0  0
   20.4007   10.0172    0.0000 C   0  0
   19.6797    9.6043    0.0000 C   0  0
   18.9588   10.0172    0.0000 C   0  0
   18.2378    9.6043    0.0000 C   0  0
   17.5168   10.0172    0.0000 C   0  0
   16.7958    9.6043    0.0000 C   0  0
   16.0749    9.6043    0.0000 C   0  0
   15.3539   10.0172    0.0000 C   0  0
   14.6329    9.6043    0.0000 C   0  0
   13.9120    9.6043    0.0000 C   0  0
   13.1910   10.0172    0.0000 C   0  0
   12.4700    9.6043    0.0000 C   0  0
   11.7491    9.6043    0.0000 C   0  0
   11.0281   10.0172    0.0000 C   0  0
   10.3071    9.6043    0.0000 C   0  0
    9.5862   10.0172    0.0000 C   0  0
    8.8652    9.6043    0.0000 C   0  0
    8.1442   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011427

> <Synonyms>
LMGL03011427

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011427

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24116

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2915    7.3727    0.0000 C   0  0
   20.5744    6.9599    0.0000 C   0  0  1  0  0  0
   19.8577    7.3727    0.0000 C   0  0
   19.1407    6.9599    0.0000 O   0  0
   18.4239    7.3727    0.0000 C   0  0
   18.4239    8.2012    0.0000 O   0  0
   20.1601    6.2430    0.0000 O   0  0
   19.4433    5.8287    0.0000 C   0  0
   19.4433    5.0000    0.0000 O   0  0
   18.7266    6.2430    0.0000 C   0  0
   17.7071    6.9599    0.0000 C   0  0
   21.2915    8.2005    0.0000 O   0  0
   21.8768    8.7859    0.0000 C   0  0
   21.8768    9.6137    0.0000 C   0  0
   22.5937    8.3719    0.0000 O   0  0
   18.0042    5.8287    0.0000 C   0  0
   17.2818    6.2430    0.0000 C   0  0
   16.5593    5.8287    0.0000 C   0  0
   15.8368    6.2430    0.0000 C   0  0
   15.1144    5.8287    0.0000 C   0  0
   14.3919    6.2430    0.0000 C   0  0
   13.6695    5.8287    0.0000 C   0  0
   12.9470    6.2430    0.0000 C   0  0
   12.2246    5.8287    0.0000 C   0  0
   11.5021    6.2430    0.0000 C   0  0
   10.7796    5.8287    0.0000 C   0  0
   10.0572    6.2430    0.0000 C   0  0
    9.3347    5.8287    0.0000 C   0  0
    8.6123    6.2430    0.0000 C   0  0
    7.8898    5.8287    0.0000 C   0  0
    7.1674    6.2430    0.0000 C   0  0
    6.4449    5.8287    0.0000 C   0  0
    5.7225    6.2430    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.9847    7.3727    0.0000 C   0  0
   16.2623    6.9599    0.0000 C   0  0
   15.5398    7.3727    0.0000 C   0  0
   14.8174    6.9599    0.0000 C   0  0
   14.0949    7.3727    0.0000 C   0  0
   13.3725    6.9599    0.0000 C   0  0
   12.6500    7.3727    0.0000 C   0  0
   11.9276    7.3727    0.0000 C   0  0
   11.2051    6.9599    0.0000 C   0  0
   10.4826    7.3727    0.0000 C   0  0
    9.7602    6.9599    0.0000 C   0  0
    9.0377    7.3727    0.0000 C   0  0
    8.3153    6.9599    0.0000 C   0  0
    7.5928    7.3727    0.0000 C   0  0
   21.1549   10.0276    0.0000 C   0  0
   20.4325    9.6138    0.0000 C   0  0
   19.7100   10.0276    0.0000 C   0  0
   18.9876    9.6138    0.0000 C   0  0
   18.2651   10.0276    0.0000 C   0  0
   17.5426    9.6138    0.0000 C   0  0
   16.8202   10.0276    0.0000 C   0  0
   16.0977    9.6138    0.0000 C   0  0
   15.3753    9.6138    0.0000 C   0  0
   14.6528   10.0276    0.0000 C   0  0
   13.9304    9.6138    0.0000 C   0  0
   13.2079    9.6138    0.0000 C   0  0
   12.4854   10.0276    0.0000 C   0  0
   11.7630    9.6138    0.0000 C   0  0
   11.0405    9.6138    0.0000 C   0  0
   10.3181   10.0276    0.0000 C   0  0
    9.5956    9.6138    0.0000 C   0  0
    8.8732   10.0276    0.0000 C   0  0
    8.1507    9.6138    0.0000 C   0  0
    7.4283   10.0276    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011428

> <Synonyms>
LMGL03011428

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011428

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24117

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6929    7.3915    0.0000 C   0  0
   19.9702    6.9755    0.0000 C   0  0  1  0  0  0
   19.2478    7.3915    0.0000 C   0  0
   18.5250    6.9755    0.0000 O   0  0
   17.8026    7.3915    0.0000 C   0  0
   17.8026    8.2267    0.0000 O   0  0
   19.5526    6.2529    0.0000 O   0  0
   18.8300    5.8353    0.0000 C   0  0
   18.8300    5.0000    0.0000 O   0  0
   18.1076    6.2529    0.0000 C   0  0
   17.0800    6.9755    0.0000 C   0  0
   20.6929    8.2260    0.0000 O   0  0
   21.2829    8.8160    0.0000 C   0  0
   21.2829    9.6504    0.0000 C   0  0
   22.0055    8.3987    0.0000 O   0  0
   17.3795    5.8353    0.0000 C   0  0
   16.6513    6.2529    0.0000 C   0  0
   15.9231    5.8353    0.0000 C   0  0
   15.1949    5.8353    0.0000 C   0  0
   14.4667    6.2529    0.0000 C   0  0
   13.7385    5.8353    0.0000 C   0  0
   13.0103    5.8353    0.0000 C   0  0
   12.2821    6.2529    0.0000 C   0  0
   11.5539    5.8353    0.0000 C   0  0
   10.8256    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3519    7.3915    0.0000 C   0  0
   15.6237    6.9755    0.0000 C   0  0
   14.8955    7.3915    0.0000 C   0  0
   14.1673    6.9755    0.0000 C   0  0
   13.4391    7.3915    0.0000 C   0  0
   12.7109    6.9755    0.0000 C   0  0
   11.9827    7.3915    0.0000 C   0  0
   11.2545    6.9755    0.0000 C   0  0
   10.5263    7.3915    0.0000 C   0  0
    9.7981    6.9755    0.0000 C   0  0
    9.0699    7.3915    0.0000 C   0  0
    8.3417    6.9755    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9755    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5553   10.0676    0.0000 C   0  0
   19.8271    9.6505    0.0000 C   0  0
   19.0989   10.0676    0.0000 C   0  0
   18.3707    9.6505    0.0000 C   0  0
   17.6425   10.0676    0.0000 C   0  0
   16.9143    9.6505    0.0000 C   0  0
   16.1861   10.0676    0.0000 C   0  0
   15.4578    9.6505    0.0000 C   0  0
   14.7296    9.6505    0.0000 C   0  0
   14.0014   10.0676    0.0000 C   0  0
   13.2732    9.6505    0.0000 C   0  0
   12.5450    9.6505    0.0000 C   0  0
   11.8168   10.0676    0.0000 C   0  0
   11.0886    9.6505    0.0000 C   0  0
   10.3604    9.6505    0.0000 C   0  0
    9.6322   10.0676    0.0000 C   0  0
    8.9040    9.6505    0.0000 C   0  0
    8.1758   10.0676    0.0000 C   0  0
    7.4476    9.6505    0.0000 C   0  0
    6.7194   10.0676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011429

> <Synonyms>
LMGL03011429

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011429

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24118

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6927    7.3915    0.0000 C   0  0
   19.9700    6.9754    0.0000 C   0  0  1  0  0  0
   19.2476    7.3915    0.0000 C   0  0
   18.5248    6.9754    0.0000 O   0  0
   17.8024    7.3915    0.0000 C   0  0
   17.8024    8.2266    0.0000 O   0  0
   19.5524    6.2529    0.0000 O   0  0
   18.8299    5.8353    0.0000 C   0  0
   18.8299    5.0000    0.0000 O   0  0
   18.1074    6.2529    0.0000 C   0  0
   17.0799    6.9754    0.0000 C   0  0
   20.6927    8.2259    0.0000 O   0  0
   21.2827    8.8160    0.0000 C   0  0
   21.2827    9.6503    0.0000 C   0  0
   22.0053    8.3987    0.0000 O   0  0
   17.3793    5.8353    0.0000 C   0  0
   16.6511    6.2529    0.0000 C   0  0
   15.9229    5.8353    0.0000 C   0  0
   15.1947    5.8353    0.0000 C   0  0
   14.4665    6.2529    0.0000 C   0  0
   13.7384    5.8353    0.0000 C   0  0
   13.0102    5.8353    0.0000 C   0  0
   12.2820    6.2529    0.0000 C   0  0
   11.5538    5.8353    0.0000 C   0  0
   10.8256    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3518    7.3915    0.0000 C   0  0
   15.6236    6.9754    0.0000 C   0  0
   14.8954    7.3915    0.0000 C   0  0
   14.1672    6.9754    0.0000 C   0  0
   13.4390    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    7.3915    0.0000 C   0  0
   10.5262    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    6.9754    0.0000 C   0  0
    8.3416    7.3915    0.0000 C   0  0
    7.6134    6.9754    0.0000 C   0  0
    6.8852    7.3915    0.0000 C   0  0
    6.1570    6.9754    0.0000 C   0  0
   20.5551   10.0675    0.0000 C   0  0
   19.8269    9.6504    0.0000 C   0  0
   19.0987   10.0675    0.0000 C   0  0
   18.3705    9.6504    0.0000 C   0  0
   17.6423   10.0675    0.0000 C   0  0
   16.9141    9.6504    0.0000 C   0  0
   16.1859   10.0675    0.0000 C   0  0
   15.4577    9.6504    0.0000 C   0  0
   14.7295    9.6504    0.0000 C   0  0
   14.0013   10.0675    0.0000 C   0  0
   13.2731    9.6504    0.0000 C   0  0
   12.5449    9.6504    0.0000 C   0  0
   11.8167   10.0675    0.0000 C   0  0
   11.0885    9.6504    0.0000 C   0  0
   10.3603    9.6504    0.0000 C   0  0
    9.6321   10.0675    0.0000 C   0  0
    8.9039    9.6504    0.0000 C   0  0
    8.1757   10.0675    0.0000 C   0  0
    7.4475    9.6504    0.0000 C   0  0
    6.7194   10.0675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011430

> <Synonyms>
LMGL03011430

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011430

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24119

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6925    7.3915    0.0000 C   0  0
   19.9698    6.9754    0.0000 C   0  0  1  0  0  0
   19.2474    7.3915    0.0000 C   0  0
   18.5246    6.9754    0.0000 O   0  0
   17.8022    7.3915    0.0000 C   0  0
   17.8022    8.2266    0.0000 O   0  0
   19.5522    6.2529    0.0000 O   0  0
   18.8297    5.8353    0.0000 C   0  0
   18.8297    5.0000    0.0000 O   0  0
   18.1073    6.2529    0.0000 C   0  0
   17.0797    6.9754    0.0000 C   0  0
   20.6925    8.2259    0.0000 O   0  0
   21.2824    8.8159    0.0000 C   0  0
   21.2824    9.6503    0.0000 C   0  0
   22.0051    8.3986    0.0000 O   0  0
   17.3792    5.8353    0.0000 C   0  0
   16.6510    6.2529    0.0000 C   0  0
   15.9228    5.8353    0.0000 C   0  0
   15.1946    6.2529    0.0000 C   0  0
   14.4664    5.8353    0.0000 C   0  0
   13.7382    6.2529    0.0000 C   0  0
   13.0100    6.2529    0.0000 C   0  0
   12.2819    5.8353    0.0000 C   0  0
   11.5537    6.2529    0.0000 C   0  0
   10.8255    6.2529    0.0000 C   0  0
   10.0973    5.8353    0.0000 C   0  0
    9.3691    6.2529    0.0000 C   0  0
    8.6409    6.2529    0.0000 C   0  0
    7.9127    5.8353    0.0000 C   0  0
    7.1846    6.2529    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3516    7.3915    0.0000 C   0  0
   15.6234    6.9754    0.0000 C   0  0
   14.8952    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7107    6.9754    0.0000 C   0  0
   11.9825    7.3915    0.0000 C   0  0
   11.2543    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7979    7.3915    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5549   10.0675    0.0000 C   0  0
   19.8267    9.6504    0.0000 C   0  0
   19.0985   10.0675    0.0000 C   0  0
   18.3703    9.6504    0.0000 C   0  0
   17.6421   10.0675    0.0000 C   0  0
   16.9139    9.6504    0.0000 C   0  0
   16.1858   10.0675    0.0000 C   0  0
   15.4576    9.6504    0.0000 C   0  0
   14.7294    9.6504    0.0000 C   0  0
   14.0012   10.0675    0.0000 C   0  0
   13.2730    9.6504    0.0000 C   0  0
   12.5448    9.6504    0.0000 C   0  0
   11.8166   10.0675    0.0000 C   0  0
   11.0884    9.6504    0.0000 C   0  0
   10.3603    9.6504    0.0000 C   0  0
    9.6321   10.0675    0.0000 C   0  0
    8.9039    9.6504    0.0000 C   0  0
    8.1757   10.0675    0.0000 C   0  0
    7.4475    9.6504    0.0000 C   0  0
    6.7193   10.0675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011431

> <Synonyms>
LMGL03011431

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011431

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24120

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5977    7.3770    0.0000 C   0  0
   19.8794    6.9635    0.0000 C   0  0  1  0  0  0
   19.1613    7.3770    0.0000 C   0  0
   18.4430    6.9635    0.0000 O   0  0
   17.7249    7.3770    0.0000 C   0  0
   17.7249    8.2071    0.0000 O   0  0
   19.4643    6.2453    0.0000 O   0  0
   18.7461    5.8302    0.0000 C   0  0
   18.7461    5.0000    0.0000 O   0  0
   18.0281    6.2453    0.0000 C   0  0
   17.0067    6.9635    0.0000 C   0  0
   20.5977    8.2064    0.0000 O   0  0
   21.1841    8.7929    0.0000 C   0  0
   21.1841    9.6222    0.0000 C   0  0
   21.9024    8.3781    0.0000 O   0  0
   17.3044    5.8302    0.0000 C   0  0
   16.5806    6.2453    0.0000 C   0  0
   15.8568    5.8302    0.0000 C   0  0
   15.1330    6.2453    0.0000 C   0  0
   14.4092    5.8302    0.0000 C   0  0
   13.6855    6.2453    0.0000 C   0  0
   12.9617    5.8302    0.0000 C   0  0
   12.2379    6.2453    0.0000 C   0  0
   11.5141    5.8302    0.0000 C   0  0
   10.7903    5.8302    0.0000 C   0  0
   10.0665    6.2453    0.0000 C   0  0
    9.3427    5.8302    0.0000 C   0  0
    8.6189    5.8302    0.0000 C   0  0
    7.8952    6.2453    0.0000 C   0  0
    7.1714    5.8302    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2831    7.3770    0.0000 C   0  0
   15.5593    6.9635    0.0000 C   0  0
   14.8355    7.3770    0.0000 C   0  0
   14.1117    6.9635    0.0000 C   0  0
   13.3879    7.3770    0.0000 C   0  0
   12.6641    6.9635    0.0000 C   0  0
   11.9403    7.3770    0.0000 C   0  0
   11.2165    6.9635    0.0000 C   0  0
   10.4927    7.3770    0.0000 C   0  0
    9.7690    6.9635    0.0000 C   0  0
    9.0452    7.3770    0.0000 C   0  0
    8.3214    6.9635    0.0000 C   0  0
    7.5976    7.3770    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4609   10.0369    0.0000 C   0  0
   19.7371    9.6223    0.0000 C   0  0
   19.0133   10.0369    0.0000 C   0  0
   18.2896    9.6223    0.0000 C   0  0
   17.5658   10.0369    0.0000 C   0  0
   16.8420    9.6223    0.0000 C   0  0
   16.1182   10.0369    0.0000 C   0  0
   15.3944    9.6223    0.0000 C   0  0
   14.6706    9.6223    0.0000 C   0  0
   13.9468   10.0369    0.0000 C   0  0
   13.2230    9.6223    0.0000 C   0  0
   12.4993    9.6223    0.0000 C   0  0
   11.7755   10.0369    0.0000 C   0  0
   11.0517    9.6223    0.0000 C   0  0
   10.3279    9.6223    0.0000 C   0  0
    9.6041   10.0369    0.0000 C   0  0
    8.8803    9.6223    0.0000 C   0  0
    8.1565   10.0369    0.0000 C   0  0
    7.4327    9.6223    0.0000 C   0  0
    6.7089   10.0369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011432

> <Synonyms>
LMGL03011432

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011432

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24121

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5975    7.3770    0.0000 C   0  0
   19.8792    6.9635    0.0000 C   0  0  1  0  0  0
   19.1611    7.3770    0.0000 C   0  0
   18.4428    6.9635    0.0000 O   0  0
   17.7247    7.3770    0.0000 C   0  0
   17.7247    8.2070    0.0000 O   0  0
   19.4641    6.2453    0.0000 O   0  0
   18.7460    5.8302    0.0000 C   0  0
   18.7460    5.0000    0.0000 O   0  0
   18.0279    6.2453    0.0000 C   0  0
   17.0066    6.9635    0.0000 C   0  0
   20.5975    8.2063    0.0000 O   0  0
   21.1839    8.7928    0.0000 C   0  0
   21.1839    9.6221    0.0000 C   0  0
   21.9021    8.3780    0.0000 O   0  0
   17.3042    5.8302    0.0000 C   0  0
   16.5805    6.2453    0.0000 C   0  0
   15.8567    5.8302    0.0000 C   0  0
   15.1329    6.2453    0.0000 C   0  0
   14.4091    5.8302    0.0000 C   0  0
   13.6853    6.2453    0.0000 C   0  0
   12.9616    5.8302    0.0000 C   0  0
   12.2378    6.2453    0.0000 C   0  0
   11.5140    5.8302    0.0000 C   0  0
   10.7902    5.8302    0.0000 C   0  0
   10.0665    6.2453    0.0000 C   0  0
    9.3427    5.8302    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4476    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2829    7.3770    0.0000 C   0  0
   15.5591    6.9635    0.0000 C   0  0
   14.8354    7.3770    0.0000 C   0  0
   14.1116    6.9635    0.0000 C   0  0
   13.3878    7.3770    0.0000 C   0  0
   12.6640    6.9635    0.0000 C   0  0
   11.9402    7.3770    0.0000 C   0  0
   11.2165    7.3770    0.0000 C   0  0
   10.4927    6.9635    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    6.9635    0.0000 C   0  0
    8.3213    7.3770    0.0000 C   0  0
    7.5976    6.9635    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
    6.1500    6.9635    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4607   10.0368    0.0000 C   0  0
   19.7369    9.6222    0.0000 C   0  0
   19.0132   10.0368    0.0000 C   0  0
   18.2894    9.6222    0.0000 C   0  0
   17.5656   10.0368    0.0000 C   0  0
   16.8418    9.6222    0.0000 C   0  0
   16.1180   10.0368    0.0000 C   0  0
   15.3943    9.6222    0.0000 C   0  0
   14.6705    9.6222    0.0000 C   0  0
   13.9467   10.0368    0.0000 C   0  0
   13.2229    9.6222    0.0000 C   0  0
   12.4992    9.6222    0.0000 C   0  0
   11.7754   10.0368    0.0000 C   0  0
   11.0516    9.6222    0.0000 C   0  0
   10.3278    9.6222    0.0000 C   0  0
    9.6040   10.0368    0.0000 C   0  0
    8.8803    9.6222    0.0000 C   0  0
    8.1565   10.0368    0.0000 C   0  0
    7.4327    9.6222    0.0000 C   0  0
    6.7089   10.0368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011433

> <Synonyms>
LMGL03011433

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011433

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24122

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5973    7.3770    0.0000 C   0  0
   19.8790    6.9634    0.0000 C   0  0  1  0  0  0
   19.1609    7.3770    0.0000 C   0  0
   18.4426    6.9634    0.0000 O   0  0
   17.7246    7.3770    0.0000 C   0  0
   17.7246    8.2070    0.0000 O   0  0
   19.4639    6.2453    0.0000 O   0  0
   18.7458    5.8302    0.0000 C   0  0
   18.7458    5.0000    0.0000 O   0  0
   18.0277    6.2453    0.0000 C   0  0
   17.0064    6.9634    0.0000 C   0  0
   20.5973    8.2063    0.0000 O   0  0
   21.1837    8.7928    0.0000 C   0  0
   21.1837    9.6221    0.0000 C   0  0
   21.9019    8.3780    0.0000 O   0  0
   17.3041    5.8302    0.0000 C   0  0
   16.5803    6.2453    0.0000 C   0  0
   15.8565    5.8302    0.0000 C   0  0
   15.1328    6.2453    0.0000 C   0  0
   14.4090    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9615    5.8302    0.0000 C   0  0
   12.2377    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7902    6.2453    0.0000 C   0  0
   10.0664    5.8302    0.0000 C   0  0
    9.3426    6.2453    0.0000 C   0  0
    8.6188    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4475    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2828    7.3770    0.0000 C   0  0
   15.5590    6.9634    0.0000 C   0  0
   14.8352    7.3770    0.0000 C   0  0
   14.1115    6.9634    0.0000 C   0  0
   13.3877    7.3770    0.0000 C   0  0
   12.6639    6.9634    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2164    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7688    7.3770    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5975    7.3770    0.0000 C   0  0
    6.8738    6.9634    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9634    0.0000 C   0  0
   20.4605   10.0367    0.0000 C   0  0
   19.7367    9.6222    0.0000 C   0  0
   19.0130   10.0367    0.0000 C   0  0
   18.2892    9.6222    0.0000 C   0  0
   17.5654   10.0367    0.0000 C   0  0
   16.8417    9.6222    0.0000 C   0  0
   16.1179   10.0367    0.0000 C   0  0
   15.3941    9.6222    0.0000 C   0  0
   14.6704    9.6222    0.0000 C   0  0
   13.9466   10.0367    0.0000 C   0  0
   13.2228    9.6222    0.0000 C   0  0
   12.4991    9.6222    0.0000 C   0  0
   11.7753   10.0367    0.0000 C   0  0
   11.0515    9.6222    0.0000 C   0  0
   10.3277    9.6222    0.0000 C   0  0
    9.6040   10.0367    0.0000 C   0  0
    8.8802    9.6222    0.0000 C   0  0
    8.1564   10.0367    0.0000 C   0  0
    7.4327    9.6222    0.0000 C   0  0
    6.7089   10.0367    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011434

> <Synonyms>
LMGL03011434

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011434

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24123

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2034    7.3820    0.0000 C   0  0
   19.4835    6.9676    0.0000 C   0  0  1  0  0  0
   18.7640    7.3820    0.0000 C   0  0
   18.0441    6.9676    0.0000 O   0  0
   17.3245    7.3820    0.0000 C   0  0
   17.3245    8.2138    0.0000 O   0  0
   19.0676    6.2479    0.0000 O   0  0
   18.3479    5.8320    0.0000 C   0  0
   18.3479    5.0000    0.0000 O   0  0
   17.6283    6.2479    0.0000 C   0  0
   16.6049    6.9676    0.0000 C   0  0
   20.2034    8.2131    0.0000 O   0  0
   20.7910    8.8008    0.0000 C   0  0
   20.7910    9.6319    0.0000 C   0  0
   21.5108    8.3852    0.0000 O   0  0
   16.9031    5.8320    0.0000 C   0  0
   16.1778    6.2479    0.0000 C   0  0
   15.4525    5.8320    0.0000 C   0  0
   14.7272    6.2479    0.0000 C   0  0
   14.0019    5.8320    0.0000 C   0  0
   13.2766    6.2479    0.0000 C   0  0
   12.5513    5.8320    0.0000 C   0  0
   11.8260    6.2479    0.0000 C   0  0
   11.1007    5.8320    0.0000 C   0  0
   10.3754    6.2479    0.0000 C   0  0
    9.6500    5.8320    0.0000 C   0  0
    8.9247    6.2479    0.0000 C   0  0
    8.1994    5.8320    0.0000 C   0  0
    7.4741    6.2479    0.0000 C   0  0
    6.7488    5.8320    0.0000 C   0  0
    6.0235    6.2479    0.0000 C   0  0
    5.2982    5.8320    0.0000 C   0  0
   15.8796    7.3820    0.0000 C   0  0
   15.1543    6.9676    0.0000 C   0  0
   14.4290    7.3820    0.0000 C   0  0
   13.7037    6.9676    0.0000 C   0  0
   12.9784    7.3820    0.0000 C   0  0
   12.2531    6.9676    0.0000 C   0  0
   11.5278    7.3820    0.0000 C   0  0
   10.8025    7.3820    0.0000 C   0  0
   10.0772    6.9676    0.0000 C   0  0
    9.3519    7.3820    0.0000 C   0  0
    8.6265    7.3820    0.0000 C   0  0
    7.9012    6.9676    0.0000 C   0  0
    7.1759    7.3820    0.0000 C   0  0
    6.4506    7.3820    0.0000 C   0  0
    5.7253    6.9676    0.0000 C   0  0
    5.0000    7.3820    0.0000 C   0  0
   20.0663   10.0475    0.0000 C   0  0
   19.3410    9.6320    0.0000 C   0  0
   18.6157   10.0475    0.0000 C   0  0
   17.8904    9.6320    0.0000 C   0  0
   17.1651   10.0475    0.0000 C   0  0
   16.4397    9.6320    0.0000 C   0  0
   15.7144   10.0475    0.0000 C   0  0
   14.9891    9.6320    0.0000 C   0  0
   14.2638    9.6320    0.0000 C   0  0
   13.5385   10.0475    0.0000 C   0  0
   12.8132    9.6320    0.0000 C   0  0
   12.0879    9.6320    0.0000 C   0  0
   11.3626   10.0475    0.0000 C   0  0
   10.6373    9.6320    0.0000 C   0  0
    9.9120    9.6320    0.0000 C   0  0
    9.1867   10.0475    0.0000 C   0  0
    8.4613    9.6320    0.0000 C   0  0
    7.7360   10.0475    0.0000 C   0  0
    7.0107    9.6320    0.0000 C   0  0
    6.2854   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011435

> <Synonyms>
LMGL03011435

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011435

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24124

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2279    7.3634    0.0000 C   0  0
   20.5137    6.9522    0.0000 C   0  0  1  0  0  0
   19.7997    7.3634    0.0000 C   0  0
   19.0855    6.9522    0.0000 O   0  0
   18.3716    7.3634    0.0000 C   0  0
   18.3716    8.1887    0.0000 O   0  0
   20.1010    6.2382    0.0000 O   0  0
   19.3869    5.8255    0.0000 C   0  0
   19.3869    5.0000    0.0000 O   0  0
   18.6730    6.2382    0.0000 C   0  0
   17.6575    6.9522    0.0000 C   0  0
   21.2279    8.1880    0.0000 O   0  0
   21.8109    8.7711    0.0000 C   0  0
   21.8109    9.5957    0.0000 C   0  0
   22.5251    8.3587    0.0000 O   0  0
   17.9535    5.8255    0.0000 C   0  0
   17.2338    6.2382    0.0000 C   0  0
   16.5142    5.8255    0.0000 C   0  0
   15.7946    6.2382    0.0000 C   0  0
   15.0749    5.8255    0.0000 C   0  0
   14.3553    6.2382    0.0000 C   0  0
   13.6356    5.8255    0.0000 C   0  0
   12.9160    6.2382    0.0000 C   0  0
   12.1964    5.8255    0.0000 C   0  0
   11.4767    6.2382    0.0000 C   0  0
   10.7571    5.8255    0.0000 C   0  0
   10.0375    6.2382    0.0000 C   0  0
    9.3178    5.8255    0.0000 C   0  0
    8.5982    6.2382    0.0000 C   0  0
    7.8785    5.8255    0.0000 C   0  0
    7.1589    6.2382    0.0000 C   0  0
    6.4393    5.8255    0.0000 C   0  0
    5.7196    6.2382    0.0000 C   0  0
    5.0000    5.8255    0.0000 C   0  0
   16.9380    7.3634    0.0000 C   0  0
   16.2183    6.9522    0.0000 C   0  0
   15.4987    7.3634    0.0000 C   0  0
   14.7791    6.9522    0.0000 C   0  0
   14.0594    7.3634    0.0000 C   0  0
   13.3398    6.9522    0.0000 C   0  0
   12.6202    7.3634    0.0000 C   0  0
   11.9005    6.9522    0.0000 C   0  0
   11.1809    7.3634    0.0000 C   0  0
   10.4612    6.9522    0.0000 C   0  0
    9.7416    7.3634    0.0000 C   0  0
    9.0220    6.9522    0.0000 C   0  0
    8.3023    7.3634    0.0000 C   0  0
    7.5827    6.9522    0.0000 C   0  0
   21.0919   10.0080    0.0000 C   0  0
   20.3723    9.5958    0.0000 C   0  0
   19.6526   10.0080    0.0000 C   0  0
   18.9330    9.5958    0.0000 C   0  0
   18.2133   10.0080    0.0000 C   0  0
   17.4937    9.5958    0.0000 C   0  0
   16.7741   10.0080    0.0000 C   0  0
   16.0544    9.5958    0.0000 C   0  0
   15.3348   10.0080    0.0000 C   0  0
   14.6152    9.5958    0.0000 C   0  0
   13.8955   10.0080    0.0000 C   0  0
   13.1759   10.0080    0.0000 C   0  0
   12.4562    9.5958    0.0000 C   0  0
   11.7366   10.0080    0.0000 C   0  0
   11.0170   10.0080    0.0000 C   0  0
   10.2973    9.5958    0.0000 C   0  0
    9.5777   10.0080    0.0000 C   0  0
    8.8581    9.5958    0.0000 C   0  0
    8.1384   10.0080    0.0000 C   0  0
    7.4188    9.5958    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011436

> <Synonyms>
LMGL03011436

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011436

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24125

> <Molecular_Formula>
C62H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.87719

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.6967    7.3921    0.0000 C   0  0
   19.9738    6.9759    0.0000 C   0  0  1  0  0  0
   19.2512    7.3921    0.0000 C   0  0
   18.5282    6.9759    0.0000 O   0  0
   17.8056    7.3921    0.0000 C   0  0
   17.8056    8.2274    0.0000 O   0  0
   19.5561    6.2532    0.0000 O   0  0
   18.8333    5.8355    0.0000 C   0  0
   18.8333    5.0000    0.0000 O   0  0
   18.1107    6.2532    0.0000 C   0  0
   17.0829    6.9759    0.0000 C   0  0
   20.6967    8.2267    0.0000 O   0  0
   21.2868    8.8169    0.0000 C   0  0
   21.2868    9.6515    0.0000 C   0  0
   22.0096    8.3995    0.0000 O   0  0
   17.3825    5.8355    0.0000 C   0  0
   16.6541    6.2532    0.0000 C   0  0
   15.9257    5.8355    0.0000 C   0  0
   15.1973    5.8355    0.0000 C   0  0
   14.4689    6.2532    0.0000 C   0  0
   13.7406    5.8355    0.0000 C   0  0
   13.0122    5.8355    0.0000 C   0  0
   12.2838    6.2532    0.0000 C   0  0
   11.5554    5.8355    0.0000 C   0  0
   10.8270    5.8355    0.0000 C   0  0
   10.0987    6.2532    0.0000 C   0  0
    9.3703    5.8355    0.0000 C   0  0
    8.6419    5.8355    0.0000 C   0  0
    7.9135    6.2532    0.0000 C   0  0
    7.1851    5.8355    0.0000 C   0  0
    6.4568    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   16.3546    7.3921    0.0000 C   0  0
   15.6263    6.9759    0.0000 C   0  0
   14.8979    7.3921    0.0000 C   0  0
   14.1695    6.9759    0.0000 C   0  0
   13.4411    7.3921    0.0000 C   0  0
   12.7127    6.9759    0.0000 C   0  0
   11.9844    7.3921    0.0000 C   0  0
   11.2560    7.3921    0.0000 C   0  0
   10.5276    6.9759    0.0000 C   0  0
    9.7992    7.3921    0.0000 C   0  0
    9.0708    6.9759    0.0000 C   0  0
    8.3425    7.3921    0.0000 C   0  0
    7.6141    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
   20.5590   10.0688    0.0000 C   0  0
   19.8306    9.6516    0.0000 C   0  0
   19.1022   10.0688    0.0000 C   0  0
   18.3739    9.6516    0.0000 C   0  0
   17.6455   10.0688    0.0000 C   0  0
   16.9171    9.6516    0.0000 C   0  0
   16.1887   10.0688    0.0000 C   0  0
   15.4603    9.6516    0.0000 C   0  0
   14.7320   10.0688    0.0000 C   0  0
   14.0036    9.6516    0.0000 C   0  0
   13.2752   10.0688    0.0000 C   0  0
   12.5468   10.0688    0.0000 C   0  0
   11.8184    9.6516    0.0000 C   0  0
   11.0901   10.0688    0.0000 C   0  0
   10.3617   10.0688    0.0000 C   0  0
    9.6333    9.6516    0.0000 C   0  0
    8.9049   10.0688    0.0000 C   0  0
    8.1765    9.6516    0.0000 C   0  0
    7.4482   10.0688    0.0000 C   0  0
    6.7198    9.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011437

> <Synonyms>
LMGL03011437

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011437

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24126

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6310    7.3821    0.0000 C   0  0
   19.9111    6.9677    0.0000 C   0  0  1  0  0  0
   19.1915    7.3821    0.0000 C   0  0
   18.4716    6.9677    0.0000 O   0  0
   17.7521    7.3821    0.0000 C   0  0
   17.7521    8.2139    0.0000 O   0  0
   19.4952    6.2480    0.0000 O   0  0
   18.7755    5.8320    0.0000 C   0  0
   18.7755    5.0000    0.0000 O   0  0
   18.0559    6.2480    0.0000 C   0  0
   17.0324    6.9677    0.0000 C   0  0
   20.6310    8.2132    0.0000 O   0  0
   21.2186    8.8009    0.0000 C   0  0
   21.2186    9.6321    0.0000 C   0  0
   21.9384    8.3853    0.0000 O   0  0
   17.3307    5.8320    0.0000 C   0  0
   16.6053    6.2480    0.0000 C   0  0
   15.8800    5.8320    0.0000 C   0  0
   15.1547    5.8320    0.0000 C   0  0
   14.4293    6.2480    0.0000 C   0  0
   13.7040    5.8320    0.0000 C   0  0
   12.9787    5.8320    0.0000 C   0  0
   12.2533    6.2480    0.0000 C   0  0
   11.5280    5.8320    0.0000 C   0  0
   10.8027    5.8320    0.0000 C   0  0
   10.0773    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6267    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3071    7.3821    0.0000 C   0  0
   15.5818    6.9677    0.0000 C   0  0
   14.8565    7.3821    0.0000 C   0  0
   14.1311    6.9677    0.0000 C   0  0
   13.4058    7.3821    0.0000 C   0  0
   12.6805    6.9677    0.0000 C   0  0
   11.9551    7.3821    0.0000 C   0  0
   11.2298    6.9677    0.0000 C   0  0
   10.5045    7.3821    0.0000 C   0  0
    9.7791    6.9677    0.0000 C   0  0
    9.0538    7.3821    0.0000 C   0  0
    8.3285    6.9677    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9677    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
   20.4939   10.0476    0.0000 C   0  0
   19.7686    9.6322    0.0000 C   0  0
   19.0432   10.0476    0.0000 C   0  0
   18.3179    9.6322    0.0000 C   0  0
   17.5926   10.0476    0.0000 C   0  0
   16.8672    9.6322    0.0000 C   0  0
   16.1419   10.0476    0.0000 C   0  0
   15.4166    9.6322    0.0000 C   0  0
   14.6912   10.0476    0.0000 C   0  0
   13.9659    9.6322    0.0000 C   0  0
   13.2406   10.0476    0.0000 C   0  0
   12.5153   10.0476    0.0000 C   0  0
   11.7899    9.6322    0.0000 C   0  0
   11.0646   10.0476    0.0000 C   0  0
   10.3393   10.0476    0.0000 C   0  0
    9.6139    9.6322    0.0000 C   0  0
    8.8886   10.0476    0.0000 C   0  0
    8.1633    9.6322    0.0000 C   0  0
    7.4379   10.0476    0.0000 C   0  0
    6.7126    9.6322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011438

> <Synonyms>
LMGL03011438

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011438

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24127

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6308    7.3821    0.0000 C   0  0
   19.9109    6.9676    0.0000 C   0  0  1  0  0  0
   19.1913    7.3821    0.0000 C   0  0
   18.4715    6.9676    0.0000 O   0  0
   17.7519    7.3821    0.0000 C   0  0
   17.7519    8.2139    0.0000 O   0  0
   19.4950    6.2480    0.0000 O   0  0
   18.7753    5.8320    0.0000 C   0  0
   18.7753    5.0000    0.0000 O   0  0
   18.0557    6.2480    0.0000 C   0  0
   17.0322    6.9676    0.0000 C   0  0
   20.6308    8.2132    0.0000 O   0  0
   21.2184    8.8009    0.0000 C   0  0
   21.2184    9.6320    0.0000 C   0  0
   21.9382    8.3852    0.0000 O   0  0
   17.3305    5.8320    0.0000 C   0  0
   16.6052    6.2480    0.0000 C   0  0
   15.8798    5.8320    0.0000 C   0  0
   15.1545    6.2480    0.0000 C   0  0
   14.4292    5.8320    0.0000 C   0  0
   13.7039    6.2480    0.0000 C   0  0
   12.9786    6.2480    0.0000 C   0  0
   12.2532    5.8320    0.0000 C   0  0
   11.5279    6.2480    0.0000 C   0  0
   10.8026    6.2480    0.0000 C   0  0
   10.0773    5.8320    0.0000 C   0  0
    9.3519    6.2480    0.0000 C   0  0
    8.6266    6.2480    0.0000 C   0  0
    7.9013    5.8320    0.0000 C   0  0
    7.1760    6.2480    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2480    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3070    7.3821    0.0000 C   0  0
   15.5817    6.9676    0.0000 C   0  0
   14.8563    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4057    7.3821    0.0000 C   0  0
   12.6804    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5044    6.9676    0.0000 C   0  0
    9.7791    7.3821    0.0000 C   0  0
    9.0537    6.9676    0.0000 C   0  0
    8.3284    7.3821    0.0000 C   0  0
    7.6031    6.9676    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1525    6.9676    0.0000 C   0  0
   20.4937   10.0475    0.0000 C   0  0
   19.7684    9.6321    0.0000 C   0  0
   19.0431   10.0475    0.0000 C   0  0
   18.3177    9.6321    0.0000 C   0  0
   17.5924   10.0475    0.0000 C   0  0
   16.8671    9.6321    0.0000 C   0  0
   16.1418   10.0475    0.0000 C   0  0
   15.4164    9.6321    0.0000 C   0  0
   14.6911   10.0475    0.0000 C   0  0
   13.9658    9.6321    0.0000 C   0  0
   13.2405   10.0475    0.0000 C   0  0
   12.5152   10.0475    0.0000 C   0  0
   11.7898    9.6321    0.0000 C   0  0
   11.0645   10.0475    0.0000 C   0  0
   10.3392   10.0475    0.0000 C   0  0
    9.6139    9.6321    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0475    0.0000 C   0  0
    6.7126    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011439

> <Synonyms>
LMGL03011439

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011439

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24128

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6306    7.3820    0.0000 C   0  0
   19.9107    6.9676    0.0000 C   0  0  1  0  0  0
   19.1912    7.3820    0.0000 C   0  0
   18.4713    6.9676    0.0000 O   0  0
   17.7517    7.3820    0.0000 C   0  0
   17.7517    8.2138    0.0000 O   0  0
   19.4948    6.2479    0.0000 O   0  0
   18.7751    5.8320    0.0000 C   0  0
   18.7751    5.0000    0.0000 O   0  0
   18.0555    6.2479    0.0000 C   0  0
   17.0320    6.9676    0.0000 C   0  0
   20.6306    8.2131    0.0000 O   0  0
   21.2182    8.8008    0.0000 C   0  0
   21.2182    9.6319    0.0000 C   0  0
   21.9380    8.3852    0.0000 O   0  0
   17.3303    5.8320    0.0000 C   0  0
   16.6050    6.2479    0.0000 C   0  0
   15.8797    5.8320    0.0000 C   0  0
   15.1544    6.2479    0.0000 C   0  0
   14.4291    5.8320    0.0000 C   0  0
   13.7038    6.2479    0.0000 C   0  0
   12.9784    5.8320    0.0000 C   0  0
   12.2531    6.2479    0.0000 C   0  0
   11.5278    5.8320    0.0000 C   0  0
   10.8025    5.8320    0.0000 C   0  0
   10.0772    6.2479    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2479    0.0000 C   0  0
    7.1759    5.8320    0.0000 C   0  0
    6.4506    6.2479    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2479    0.0000 C   0  0
   16.3068    7.3820    0.0000 C   0  0
   15.5815    6.9676    0.0000 C   0  0
   14.8562    7.3820    0.0000 C   0  0
   14.1309    6.9676    0.0000 C   0  0
   13.4056    7.3820    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9549    7.3820    0.0000 C   0  0
   11.2296    7.3820    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3820    0.0000 C   0  0
    9.0537    7.3820    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3820    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1524    7.3820    0.0000 C   0  0
   20.4935   10.0475    0.0000 C   0  0
   19.7682    9.6320    0.0000 C   0  0
   19.0429   10.0475    0.0000 C   0  0
   18.3176    9.6320    0.0000 C   0  0
   17.5922   10.0475    0.0000 C   0  0
   16.8669    9.6320    0.0000 C   0  0
   16.1416   10.0475    0.0000 C   0  0
   15.4163    9.6320    0.0000 C   0  0
   14.6910   10.0475    0.0000 C   0  0
   13.9657    9.6320    0.0000 C   0  0
   13.2404   10.0475    0.0000 C   0  0
   12.5150   10.0475    0.0000 C   0  0
   11.7897    9.6320    0.0000 C   0  0
   11.0644   10.0475    0.0000 C   0  0
   10.3391   10.0475    0.0000 C   0  0
    9.6138    9.6320    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632    9.6320    0.0000 C   0  0
    7.4379   10.0475    0.0000 C   0  0
    6.7125    9.6320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011440

> <Synonyms>
LMGL03011440

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011440

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24129

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5374    7.3679    0.0000 C   0  0
   19.8219    6.9559    0.0000 C   0  0  1  0  0  0
   19.1066    7.3679    0.0000 C   0  0
   18.3910    6.9559    0.0000 O   0  0
   17.6757    7.3679    0.0000 C   0  0
   17.6757    8.1947    0.0000 O   0  0
   19.4084    6.2405    0.0000 O   0  0
   18.6930    5.8270    0.0000 C   0  0
   18.6930    5.0000    0.0000 O   0  0
   17.9777    6.2405    0.0000 C   0  0
   16.9603    6.9559    0.0000 C   0  0
   20.5374    8.1940    0.0000 O   0  0
   21.1216    8.7782    0.0000 C   0  0
   21.1216    9.6043    0.0000 C   0  0
   21.8370    8.3650    0.0000 O   0  0
   17.2568    5.8270    0.0000 C   0  0
   16.5359    6.2405    0.0000 C   0  0
   15.8149    5.8270    0.0000 C   0  0
   15.0939    6.2405    0.0000 C   0  0
   14.3729    5.8270    0.0000 C   0  0
   13.6519    6.2405    0.0000 C   0  0
   12.9309    5.8270    0.0000 C   0  0
   12.2099    6.2405    0.0000 C   0  0
   11.4889    5.8270    0.0000 C   0  0
   10.7679    5.8270    0.0000 C   0  0
   10.0469    6.2405    0.0000 C   0  0
    9.3259    5.8270    0.0000 C   0  0
    8.6050    6.2405    0.0000 C   0  0
    7.8840    5.8270    0.0000 C   0  0
    7.1630    6.2405    0.0000 C   0  0
    6.4420    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.2394    7.3679    0.0000 C   0  0
   15.5185    6.9559    0.0000 C   0  0
   14.7975    7.3679    0.0000 C   0  0
   14.0765    6.9559    0.0000 C   0  0
   13.3555    7.3679    0.0000 C   0  0
   12.6345    6.9559    0.0000 C   0  0
   11.9135    7.3679    0.0000 C   0  0
   11.1925    6.9559    0.0000 C   0  0
   10.4715    7.3679    0.0000 C   0  0
    9.7505    6.9559    0.0000 C   0  0
    9.0295    7.3679    0.0000 C   0  0
    8.3085    6.9559    0.0000 C   0  0
    7.5876    7.3679    0.0000 C   0  0
    6.8666    6.9559    0.0000 C   0  0
    6.1456    7.3679    0.0000 C   0  0
    5.4246    6.9559    0.0000 C   0  0
   20.4012   10.0174    0.0000 C   0  0
   19.6802    9.6044    0.0000 C   0  0
   18.9592   10.0174    0.0000 C   0  0
   18.2382    9.6044    0.0000 C   0  0
   17.5172   10.0174    0.0000 C   0  0
   16.7962    9.6044    0.0000 C   0  0
   16.0752   10.0174    0.0000 C   0  0
   15.3542    9.6044    0.0000 C   0  0
   14.6332   10.0174    0.0000 C   0  0
   13.9122    9.6044    0.0000 C   0  0
   13.1913   10.0174    0.0000 C   0  0
   12.4703   10.0174    0.0000 C   0  0
   11.7493    9.6044    0.0000 C   0  0
   11.0283   10.0174    0.0000 C   0  0
   10.3073   10.0174    0.0000 C   0  0
    9.5863    9.6044    0.0000 C   0  0
    8.8653   10.0174    0.0000 C   0  0
    8.1443    9.6044    0.0000 C   0  0
    7.4233   10.0174    0.0000 C   0  0
    6.7023    9.6044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011441

> <Synonyms>
LMGL03011441

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011441

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24130

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5372    7.3678    0.0000 C   0  0
   19.8217    6.9559    0.0000 C   0  0  1  0  0  0
   19.1064    7.3678    0.0000 C   0  0
   18.3908    6.9559    0.0000 O   0  0
   17.6756    7.3678    0.0000 C   0  0
   17.6756    8.1946    0.0000 O   0  0
   19.4082    6.2405    0.0000 O   0  0
   18.6928    5.8270    0.0000 C   0  0
   18.6928    5.0000    0.0000 O   0  0
   17.9776    6.2405    0.0000 C   0  0
   16.9602    6.9559    0.0000 C   0  0
   20.5372    8.1939    0.0000 O   0  0
   21.1213    8.7781    0.0000 C   0  0
   21.1213    9.6043    0.0000 C   0  0
   21.8368    8.3650    0.0000 O   0  0
   17.2567    5.8270    0.0000 C   0  0
   16.5357    6.2405    0.0000 C   0  0
   15.8147    5.8270    0.0000 C   0  0
   15.0937    6.2405    0.0000 C   0  0
   14.3728    5.8270    0.0000 C   0  0
   13.6518    6.2405    0.0000 C   0  0
   12.9308    5.8270    0.0000 C   0  0
   12.2098    6.2405    0.0000 C   0  0
   11.4888    5.8270    0.0000 C   0  0
   10.7678    6.2405    0.0000 C   0  0
   10.0469    5.8270    0.0000 C   0  0
    9.3259    6.2405    0.0000 C   0  0
    8.6049    5.8270    0.0000 C   0  0
    7.8839    6.2405    0.0000 C   0  0
    7.1629    5.8270    0.0000 C   0  0
    6.4420    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   16.2393    7.3678    0.0000 C   0  0
   15.5183    6.9559    0.0000 C   0  0
   14.7973    7.3678    0.0000 C   0  0
   14.0764    6.9559    0.0000 C   0  0
   13.3554    7.3678    0.0000 C   0  0
   12.6344    6.9559    0.0000 C   0  0
   11.9134    7.3678    0.0000 C   0  0
   11.1924    7.3678    0.0000 C   0  0
   10.4714    6.9559    0.0000 C   0  0
    9.7505    7.3678    0.0000 C   0  0
    9.0295    6.9559    0.0000 C   0  0
    8.3085    7.3678    0.0000 C   0  0
    7.5875    6.9559    0.0000 C   0  0
    6.8665    7.3678    0.0000 C   0  0
    6.1456    6.9559    0.0000 C   0  0
    5.4246    7.3678    0.0000 C   0  0
   20.4010   10.0173    0.0000 C   0  0
   19.6800    9.6044    0.0000 C   0  0
   18.9590   10.0173    0.0000 C   0  0
   18.2380    9.6044    0.0000 C   0  0
   17.5170   10.0173    0.0000 C   0  0
   16.7961    9.6044    0.0000 C   0  0
   16.0751   10.0173    0.0000 C   0  0
   15.3541    9.6044    0.0000 C   0  0
   14.6331   10.0173    0.0000 C   0  0
   13.9121    9.6044    0.0000 C   0  0
   13.1911   10.0173    0.0000 C   0  0
   12.4702   10.0173    0.0000 C   0  0
   11.7492    9.6044    0.0000 C   0  0
   11.0282   10.0173    0.0000 C   0  0
   10.3072   10.0173    0.0000 C   0  0
    9.5862    9.6044    0.0000 C   0  0
    8.8653   10.0173    0.0000 C   0  0
    8.1443    9.6044    0.0000 C   0  0
    7.4233   10.0173    0.0000 C   0  0
    6.7023    9.6044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011442

> <Synonyms>
LMGL03011442

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011442

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24131

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1439    7.3727    0.0000 C   0  0
   19.4268    6.9599    0.0000 C   0  0  1  0  0  0
   18.7101    7.3727    0.0000 C   0  0
   17.9930    6.9599    0.0000 O   0  0
   17.2763    7.3727    0.0000 C   0  0
   17.2763    8.2012    0.0000 O   0  0
   19.0125    6.2430    0.0000 O   0  0
   18.2956    5.8287    0.0000 C   0  0
   18.2956    5.0000    0.0000 O   0  0
   17.5789    6.2430    0.0000 C   0  0
   16.5594    6.9599    0.0000 C   0  0
   20.1439    8.2005    0.0000 O   0  0
   20.7292    8.7859    0.0000 C   0  0
   20.7292    9.6138    0.0000 C   0  0
   21.4461    8.3719    0.0000 O   0  0
   16.8565    5.8287    0.0000 C   0  0
   16.1340    6.2430    0.0000 C   0  0
   15.4116    5.8287    0.0000 C   0  0
   14.6891    6.2430    0.0000 C   0  0
   13.9666    5.8287    0.0000 C   0  0
   13.2442    6.2430    0.0000 C   0  0
   12.5217    5.8287    0.0000 C   0  0
   11.7992    6.2430    0.0000 C   0  0
   11.0768    5.8287    0.0000 C   0  0
   10.3543    6.2430    0.0000 C   0  0
    9.6318    5.8287    0.0000 C   0  0
    8.9094    6.2430    0.0000 C   0  0
    8.1869    5.8287    0.0000 C   0  0
    7.4644    6.2430    0.0000 C   0  0
    6.7420    5.8287    0.0000 C   0  0
    6.0195    6.2430    0.0000 C   0  0
    5.2970    5.8287    0.0000 C   0  0
   15.8370    7.3727    0.0000 C   0  0
   15.1146    6.9599    0.0000 C   0  0
   14.3921    7.3727    0.0000 C   0  0
   13.6696    6.9599    0.0000 C   0  0
   12.9472    7.3727    0.0000 C   0  0
   12.2247    6.9599    0.0000 C   0  0
   11.5022    7.3727    0.0000 C   0  0
   10.7798    7.3727    0.0000 C   0  0
   10.0573    6.9599    0.0000 C   0  0
    9.3348    7.3727    0.0000 C   0  0
    8.6123    7.3727    0.0000 C   0  0
    7.8899    6.9599    0.0000 C   0  0
    7.1674    7.3727    0.0000 C   0  0
    6.4449    6.9599    0.0000 C   0  0
    5.7225    7.3727    0.0000 C   0  0
    5.0000    6.9599    0.0000 C   0  0
   20.0073   10.0277    0.0000 C   0  0
   19.2848    9.6139    0.0000 C   0  0
   18.5623   10.0277    0.0000 C   0  0
   17.8399    9.6139    0.0000 C   0  0
   17.1174   10.0277    0.0000 C   0  0
   16.3949    9.6139    0.0000 C   0  0
   15.6725   10.0277    0.0000 C   0  0
   14.9500    9.6139    0.0000 C   0  0
   14.2275   10.0277    0.0000 C   0  0
   13.5051    9.6139    0.0000 C   0  0
   12.7826   10.0277    0.0000 C   0  0
   12.0601   10.0277    0.0000 C   0  0
   11.3377    9.6139    0.0000 C   0  0
   10.6152   10.0277    0.0000 C   0  0
    9.8927   10.0277    0.0000 C   0  0
    9.1703    9.6139    0.0000 C   0  0
    8.4478   10.0277    0.0000 C   0  0
    7.7253    9.6139    0.0000 C   0  0
    7.0028   10.0277    0.0000 C   0  0
    6.2804    9.6139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011443

> <Synonyms>
LMGL03011443

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011443

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24132

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2678    7.3921    0.0000 C   0  0
   19.5448    6.9759    0.0000 C   0  0  1  0  0  0
   18.8222    7.3921    0.0000 C   0  0
   18.0993    6.9759    0.0000 O   0  0
   17.3767    7.3921    0.0000 C   0  0
   17.3767    8.2274    0.0000 O   0  0
   19.1271    6.2532    0.0000 O   0  0
   18.4044    5.8355    0.0000 C   0  0
   18.4044    5.0000    0.0000 O   0  0
   17.6818    6.2532    0.0000 C   0  0
   16.6540    6.9759    0.0000 C   0  0
   20.2678    8.2267    0.0000 O   0  0
   20.8578    8.8169    0.0000 C   0  0
   20.8578    9.6515    0.0000 C   0  0
   21.5807    8.3995    0.0000 O   0  0
   16.9535    5.8355    0.0000 C   0  0
   16.2251    6.2532    0.0000 C   0  0
   15.4968    5.8355    0.0000 C   0  0
   14.7684    6.2532    0.0000 C   0  0
   14.0400    5.8355    0.0000 C   0  0
   13.3116    6.2532    0.0000 C   0  0
   12.5832    5.8355    0.0000 C   0  0
   11.8549    5.8355    0.0000 C   0  0
   11.1265    6.2532    0.0000 C   0  0
   10.3981    5.8355    0.0000 C   0  0
    9.6697    5.8355    0.0000 C   0  0
    8.9413    6.2532    0.0000 C   0  0
    8.2130    5.8355    0.0000 C   0  0
    7.4846    5.8355    0.0000 C   0  0
    6.7562    6.2532    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
   15.9257    7.3921    0.0000 C   0  0
   15.1973    6.9759    0.0000 C   0  0
   14.4689    7.3921    0.0000 C   0  0
   13.7406    6.9759    0.0000 C   0  0
   13.0122    7.3921    0.0000 C   0  0
   12.2838    6.9759    0.0000 C   0  0
   11.5554    7.3921    0.0000 C   0  0
   10.8270    7.3921    0.0000 C   0  0
   10.0987    6.9759    0.0000 C   0  0
    9.3703    7.3921    0.0000 C   0  0
    8.6419    7.3921    0.0000 C   0  0
    7.9135    6.9759    0.0000 C   0  0
    7.1851    7.3921    0.0000 C   0  0
    6.4568    7.3921    0.0000 C   0  0
    5.7284    6.9759    0.0000 C   0  0
    5.0000    7.3921    0.0000 C   0  0
   20.1301   10.0688    0.0000 C   0  0
   19.4017    9.6516    0.0000 C   0  0
   18.6733   10.0688    0.0000 C   0  0
   17.9449    9.6516    0.0000 C   0  0
   17.2165   10.0688    0.0000 C   0  0
   16.4882    9.6516    0.0000 C   0  0
   15.7598   10.0688    0.0000 C   0  0
   15.0314    9.6516    0.0000 C   0  0
   14.3030   10.0688    0.0000 C   0  0
   13.5746    9.6516    0.0000 C   0  0
   12.8463   10.0688    0.0000 C   0  0
   12.1179   10.0688    0.0000 C   0  0
   11.3895    9.6516    0.0000 C   0  0
   10.6611   10.0688    0.0000 C   0  0
    9.9327   10.0688    0.0000 C   0  0
    9.2044    9.6516    0.0000 C   0  0
    8.4760   10.0688    0.0000 C   0  0
    7.7476    9.6516    0.0000 C   0  0
    7.0192   10.0688    0.0000 C   0  0
    6.2909    9.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011444

> <Synonyms>
LMGL03011444

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011444

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24133

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7284    7.3970    0.0000 C   0  0
   20.0040    6.9799    0.0000 C   0  0  1  0  0  0
   19.2800    7.3970    0.0000 C   0  0
   18.5556    6.9799    0.0000 O   0  0
   17.8315    7.3970    0.0000 C   0  0
   17.8315    8.2340    0.0000 O   0  0
   19.5855    6.2558    0.0000 O   0  0
   18.8613    5.8372    0.0000 C   0  0
   18.8613    5.0000    0.0000 O   0  0
   18.1372    6.2558    0.0000 C   0  0
   17.1073    6.9799    0.0000 C   0  0
   20.7284    8.2332    0.0000 O   0  0
   21.3197    8.8246    0.0000 C   0  0
   21.3197    9.6609    0.0000 C   0  0
   22.0440    8.4064    0.0000 O   0  0
   17.4075    5.8372    0.0000 C   0  0
   16.6776    6.2558    0.0000 C   0  0
   15.9478    5.8372    0.0000 C   0  0
   15.2179    5.8372    0.0000 C   0  0
   14.4881    6.2558    0.0000 C   0  0
   13.7582    5.8372    0.0000 C   0  0
   13.0284    5.8372    0.0000 C   0  0
   12.2985    6.2558    0.0000 C   0  0
   11.5687    5.8372    0.0000 C   0  0
   10.8388    5.8372    0.0000 C   0  0
   10.1090    6.2558    0.0000 C   0  0
    9.3791    5.8372    0.0000 C   0  0
    8.6493    5.8372    0.0000 C   0  0
    7.9194    6.2558    0.0000 C   0  0
    7.1896    5.8372    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7299    6.2558    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3776    7.3970    0.0000 C   0  0
   15.6477    6.9799    0.0000 C   0  0
   14.9179    7.3970    0.0000 C   0  0
   14.1880    6.9799    0.0000 C   0  0
   13.4582    7.3970    0.0000 C   0  0
   12.7283    6.9799    0.0000 C   0  0
   11.9985    7.3970    0.0000 C   0  0
   11.2686    6.9799    0.0000 C   0  0
   10.5388    7.3970    0.0000 C   0  0
    9.8089    6.9799    0.0000 C   0  0
    9.0791    7.3970    0.0000 C   0  0
    8.3492    6.9799    0.0000 C   0  0
    7.6194    7.3970    0.0000 C   0  0
    6.8895    6.9799    0.0000 C   0  0
   20.5905   10.0791    0.0000 C   0  0
   19.8606    9.6610    0.0000 C   0  0
   19.1308   10.0791    0.0000 C   0  0
   18.4009    9.6610    0.0000 C   0  0
   17.6710   10.0791    0.0000 C   0  0
   16.9412   10.0791    0.0000 C   0  0
   16.2113    9.6610    0.0000 C   0  0
   15.4815   10.0791    0.0000 C   0  0
   14.7516   10.0791    0.0000 C   0  0
   14.0218    9.6610    0.0000 C   0  0
   13.2919   10.0791    0.0000 C   0  0
   12.5621   10.0791    0.0000 C   0  0
   11.8322    9.6610    0.0000 C   0  0
   11.1024   10.0791    0.0000 C   0  0
   10.3725   10.0791    0.0000 C   0  0
    9.6427    9.6610    0.0000 C   0  0
    8.9128   10.0791    0.0000 C   0  0
    8.1830    9.6610    0.0000 C   0  0
    7.4531   10.0791    0.0000 C   0  0
    6.7233    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011445

> <Synonyms>
LMGL03011445

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011445

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24134

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7282    7.3969    0.0000 C   0  0
   20.0038    6.9799    0.0000 C   0  0  1  0  0  0
   19.2798    7.3969    0.0000 C   0  0
   18.5554    6.9799    0.0000 O   0  0
   17.8313    7.3969    0.0000 C   0  0
   17.8313    8.2339    0.0000 O   0  0
   19.5853    6.2557    0.0000 O   0  0
   18.8611    5.8372    0.0000 C   0  0
   18.8611    5.0000    0.0000 O   0  0
   18.1371    6.2557    0.0000 C   0  0
   17.1072    6.9799    0.0000 C   0  0
   20.7282    8.2332    0.0000 O   0  0
   21.3195    8.8246    0.0000 C   0  0
   21.3195    9.6609    0.0000 C   0  0
   22.0437    8.4063    0.0000 O   0  0
   17.4073    5.8372    0.0000 C   0  0
   16.6775    6.2557    0.0000 C   0  0
   15.9476    5.8372    0.0000 C   0  0
   15.2178    5.8372    0.0000 C   0  0
   14.4880    6.2557    0.0000 C   0  0
   13.7581    5.8372    0.0000 C   0  0
   13.0283    5.8372    0.0000 C   0  0
   12.2984    6.2557    0.0000 C   0  0
   11.5686    5.8372    0.0000 C   0  0
   10.8387    5.8372    0.0000 C   0  0
   10.1089    6.2557    0.0000 C   0  0
    9.3791    5.8372    0.0000 C   0  0
    8.6492    5.8372    0.0000 C   0  0
    7.9194    6.2557    0.0000 C   0  0
    7.1895    5.8372    0.0000 C   0  0
    6.4597    6.2557    0.0000 C   0  0
    5.7298    5.8372    0.0000 C   0  0
    5.0000    6.2557    0.0000 C   0  0
   16.3774    7.3969    0.0000 C   0  0
   15.6476    6.9799    0.0000 C   0  0
   14.9177    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4581    7.3969    0.0000 C   0  0
   12.7282    6.9799    0.0000 C   0  0
   11.9984    7.3969    0.0000 C   0  0
   11.2685    7.3969    0.0000 C   0  0
   10.5387    6.9799    0.0000 C   0  0
    9.8089    7.3969    0.0000 C   0  0
    9.0790    6.9799    0.0000 C   0  0
    8.3492    7.3969    0.0000 C   0  0
    7.6193    6.9799    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
   20.5902   10.0790    0.0000 C   0  0
   19.8604    9.6610    0.0000 C   0  0
   19.1306   10.0790    0.0000 C   0  0
   18.4007    9.6610    0.0000 C   0  0
   17.6709   10.0790    0.0000 C   0  0
   16.9410   10.0790    0.0000 C   0  0
   16.2112    9.6610    0.0000 C   0  0
   15.4813   10.0790    0.0000 C   0  0
   14.7515   10.0790    0.0000 C   0  0
   14.0217    9.6610    0.0000 C   0  0
   13.2918   10.0790    0.0000 C   0  0
   12.5620   10.0790    0.0000 C   0  0
   11.8321    9.6610    0.0000 C   0  0
   11.1023   10.0790    0.0000 C   0  0
   10.3724   10.0790    0.0000 C   0  0
    9.6426    9.6610    0.0000 C   0  0
    8.9128   10.0790    0.0000 C   0  0
    8.1829    9.6610    0.0000 C   0  0
    7.4531   10.0790    0.0000 C   0  0
    6.7232    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011446

> <Synonyms>
LMGL03011446

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011446

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24135

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6618    7.3868    0.0000 C   0  0
   19.9405    6.9715    0.0000 C   0  0  1  0  0  0
   19.2195    7.3868    0.0000 C   0  0
   18.4982    6.9715    0.0000 O   0  0
   17.7772    7.3868    0.0000 C   0  0
   17.7772    8.2203    0.0000 O   0  0
   19.5237    6.2504    0.0000 O   0  0
   18.8026    5.8337    0.0000 C   0  0
   18.8026    5.0000    0.0000 O   0  0
   18.0816    6.2504    0.0000 C   0  0
   17.0561    6.9715    0.0000 C   0  0
   20.6618    8.2196    0.0000 O   0  0
   21.2506    8.8084    0.0000 C   0  0
   21.2506    9.6412    0.0000 C   0  0
   21.9718    8.3920    0.0000 O   0  0
   17.3549    5.8337    0.0000 C   0  0
   16.6282    6.2504    0.0000 C   0  0
   15.9014    5.8337    0.0000 C   0  0
   15.1747    6.2504    0.0000 C   0  0
   14.4479    5.8337    0.0000 C   0  0
   13.7211    6.2504    0.0000 C   0  0
   12.9944    6.2504    0.0000 C   0  0
   12.2676    5.8337    0.0000 C   0  0
   11.5409    6.2504    0.0000 C   0  0
   10.8141    6.2504    0.0000 C   0  0
   10.0873    5.8337    0.0000 C   0  0
    9.3606    6.2504    0.0000 C   0  0
    8.6338    6.2504    0.0000 C   0  0
    7.9070    5.8337    0.0000 C   0  0
    7.1803    6.2504    0.0000 C   0  0
    6.4535    5.8337    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
   16.3294    7.3868    0.0000 C   0  0
   15.6026    6.9715    0.0000 C   0  0
   14.8759    7.3868    0.0000 C   0  0
   14.1491    6.9715    0.0000 C   0  0
   13.4224    7.3868    0.0000 C   0  0
   12.6956    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2421    6.9715    0.0000 C   0  0
   10.5153    7.3868    0.0000 C   0  0
    9.7886    6.9715    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6083    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5244   10.0576    0.0000 C   0  0
   19.7977    9.6413    0.0000 C   0  0
   19.0709   10.0576    0.0000 C   0  0
   18.3441    9.6413    0.0000 C   0  0
   17.6174   10.0576    0.0000 C   0  0
   16.8906   10.0576    0.0000 C   0  0
   16.1639    9.6413    0.0000 C   0  0
   15.4371   10.0576    0.0000 C   0  0
   14.7103   10.0576    0.0000 C   0  0
   13.9836    9.6413    0.0000 C   0  0
   13.2568   10.0576    0.0000 C   0  0
   12.5301   10.0576    0.0000 C   0  0
   11.8033    9.6413    0.0000 C   0  0
   11.0765   10.0576    0.0000 C   0  0
   10.3498   10.0576    0.0000 C   0  0
    9.6230    9.6413    0.0000 C   0  0
    8.8962   10.0576    0.0000 C   0  0
    8.1695    9.6413    0.0000 C   0  0
    7.4427   10.0576    0.0000 C   0  0
    6.7160    9.6413    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011447

> <Synonyms>
LMGL03011447

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011447

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24136

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6616    7.3868    0.0000 C   0  0
   19.9403    6.9715    0.0000 C   0  0  1  0  0  0
   19.2193    7.3868    0.0000 C   0  0
   18.4980    6.9715    0.0000 O   0  0
   17.7770    7.3868    0.0000 C   0  0
   17.7770    8.2202    0.0000 O   0  0
   19.5235    6.2504    0.0000 O   0  0
   18.8024    5.8336    0.0000 C   0  0
   18.8024    5.0000    0.0000 O   0  0
   18.0814    6.2504    0.0000 C   0  0
   17.0559    6.9715    0.0000 C   0  0
   20.6616    8.2195    0.0000 O   0  0
   21.2504    8.8084    0.0000 C   0  0
   21.2504    9.6411    0.0000 C   0  0
   21.9716    8.3919    0.0000 O   0  0
   17.3548    5.8336    0.0000 C   0  0
   16.6280    6.2504    0.0000 C   0  0
   15.9013    5.8336    0.0000 C   0  0
   15.1745    6.2504    0.0000 C   0  0
   14.4478    5.8336    0.0000 C   0  0
   13.7210    6.2504    0.0000 C   0  0
   12.9943    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5408    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6338    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8336    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7268    5.8336    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3293    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0617    6.9715    0.0000 C   0  0
    8.3350    7.3868    0.0000 C   0  0
    7.6082    6.9715    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
   20.5242   10.0575    0.0000 C   0  0
   19.7975    9.6412    0.0000 C   0  0
   19.0707   10.0575    0.0000 C   0  0
   18.3440    9.6412    0.0000 C   0  0
   17.6172   10.0575    0.0000 C   0  0
   16.8905   10.0575    0.0000 C   0  0
   16.1637    9.6412    0.0000 C   0  0
   15.4370   10.0575    0.0000 C   0  0
   14.7102   10.0575    0.0000 C   0  0
   13.9835    9.6412    0.0000 C   0  0
   13.2567   10.0575    0.0000 C   0  0
   12.5300   10.0575    0.0000 C   0  0
   11.8032    9.6412    0.0000 C   0  0
   11.0765   10.0575    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6229    9.6412    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1694    9.6412    0.0000 C   0  0
    7.4427   10.0575    0.0000 C   0  0
    6.7159    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011448

> <Synonyms>
LMGL03011448

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011448

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24137

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6614    7.3867    0.0000 C   0  0
   19.9401    6.9715    0.0000 C   0  0  1  0  0  0
   19.2191    7.3867    0.0000 C   0  0
   18.4978    6.9715    0.0000 O   0  0
   17.7768    7.3867    0.0000 C   0  0
   17.7768    8.2202    0.0000 O   0  0
   19.5233    6.2504    0.0000 O   0  0
   18.8022    5.8336    0.0000 C   0  0
   18.8022    5.0000    0.0000 O   0  0
   18.0813    6.2504    0.0000 C   0  0
   17.0557    6.9715    0.0000 C   0  0
   20.6614    8.2195    0.0000 O   0  0
   21.2502    8.8083    0.0000 C   0  0
   21.2502    9.6411    0.0000 C   0  0
   21.9713    8.3919    0.0000 O   0  0
   17.3546    5.8336    0.0000 C   0  0
   16.6279    6.2504    0.0000 C   0  0
   15.9011    5.8336    0.0000 C   0  0
   15.1744    6.2504    0.0000 C   0  0
   14.4476    5.8336    0.0000 C   0  0
   13.7209    6.2504    0.0000 C   0  0
   12.9942    5.8336    0.0000 C   0  0
   12.2674    6.2504    0.0000 C   0  0
   11.5407    5.8336    0.0000 C   0  0
   10.8139    5.8336    0.0000 C   0  0
   10.0872    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6337    6.2504    0.0000 C   0  0
    7.9070    5.8336    0.0000 C   0  0
    7.1802    6.2504    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7267    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   16.3291    7.3867    0.0000 C   0  0
   15.6024    6.9715    0.0000 C   0  0
   14.8756    7.3867    0.0000 C   0  0
   14.1489    6.9715    0.0000 C   0  0
   13.4221    7.3867    0.0000 C   0  0
   12.6954    6.9715    0.0000 C   0  0
   11.9686    7.3867    0.0000 C   0  0
   11.2419    7.3867    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7884    7.3867    0.0000 C   0  0
    9.0617    7.3867    0.0000 C   0  0
    8.3349    6.9715    0.0000 C   0  0
    7.6082    7.3867    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3867    0.0000 C   0  0
   20.5240   10.0574    0.0000 C   0  0
   19.7973    9.6412    0.0000 C   0  0
   19.0705   10.0574    0.0000 C   0  0
   18.3438    9.6412    0.0000 C   0  0
   17.6170   10.0574    0.0000 C   0  0
   16.8903   10.0574    0.0000 C   0  0
   16.1636    9.6412    0.0000 C   0  0
   15.4368   10.0574    0.0000 C   0  0
   14.7101   10.0574    0.0000 C   0  0
   13.9833    9.6412    0.0000 C   0  0
   13.2566   10.0574    0.0000 C   0  0
   12.5299   10.0574    0.0000 C   0  0
   11.8031    9.6412    0.0000 C   0  0
   11.0764   10.0574    0.0000 C   0  0
   10.3496   10.0574    0.0000 C   0  0
    9.6229    9.6412    0.0000 C   0  0
    8.8961   10.0574    0.0000 C   0  0
    8.1694    9.6412    0.0000 C   0  0
    7.4427   10.0574    0.0000 C   0  0
    6.7159    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011449

> <Synonyms>
LMGL03011449

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011449

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24138

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5674    7.3724    0.0000 C   0  0
   19.8505    6.9597    0.0000 C   0  0  1  0  0  0
   19.1338    7.3724    0.0000 C   0  0
   18.4168    6.9597    0.0000 O   0  0
   17.7002    7.3724    0.0000 C   0  0
   17.7002    8.2009    0.0000 O   0  0
   19.4362    6.2429    0.0000 O   0  0
   18.7194    5.8286    0.0000 C   0  0
   18.7194    5.0000    0.0000 O   0  0
   18.0028    6.2429    0.0000 C   0  0
   16.9834    6.9597    0.0000 C   0  0
   20.5674    8.2002    0.0000 O   0  0
   21.1527    8.7855    0.0000 C   0  0
   21.1527    9.6132    0.0000 C   0  0
   21.8695    8.3715    0.0000 O   0  0
   17.2805    5.8286    0.0000 C   0  0
   16.5581    6.2429    0.0000 C   0  0
   15.8357    5.8286    0.0000 C   0  0
   15.1133    6.2429    0.0000 C   0  0
   14.3910    5.8286    0.0000 C   0  0
   13.6686    6.2429    0.0000 C   0  0
   12.9462    5.8286    0.0000 C   0  0
   12.2238    6.2429    0.0000 C   0  0
   11.5014    5.8286    0.0000 C   0  0
   10.7791    6.2429    0.0000 C   0  0
   10.0567    5.8286    0.0000 C   0  0
    9.3343    6.2429    0.0000 C   0  0
    8.6119    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4448    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2611    7.3724    0.0000 C   0  0
   15.5388    6.9597    0.0000 C   0  0
   14.8164    7.3724    0.0000 C   0  0
   14.0940    6.9597    0.0000 C   0  0
   13.3716    7.3724    0.0000 C   0  0
   12.6492    6.9597    0.0000 C   0  0
   11.9268    7.3724    0.0000 C   0  0
   11.2045    6.9597    0.0000 C   0  0
   10.4821    7.3724    0.0000 C   0  0
    9.7597    6.9597    0.0000 C   0  0
    9.0373    7.3724    0.0000 C   0  0
    8.3149    6.9597    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8702    6.9597    0.0000 C   0  0
    6.1478    7.3724    0.0000 C   0  0
    5.4254    6.9597    0.0000 C   0  0
   20.4309   10.0271    0.0000 C   0  0
   19.7085    9.6133    0.0000 C   0  0
   18.9861   10.0271    0.0000 C   0  0
   18.2637    9.6133    0.0000 C   0  0
   17.5414   10.0271    0.0000 C   0  0
   16.8190   10.0271    0.0000 C   0  0
   16.0966    9.6133    0.0000 C   0  0
   15.3742   10.0271    0.0000 C   0  0
   14.6518   10.0271    0.0000 C   0  0
   13.9294    9.6133    0.0000 C   0  0
   13.2071   10.0271    0.0000 C   0  0
   12.4847   10.0271    0.0000 C   0  0
   11.7623    9.6133    0.0000 C   0  0
   11.0399   10.0271    0.0000 C   0  0
   10.3175   10.0271    0.0000 C   0  0
    9.5952    9.6133    0.0000 C   0  0
    8.8728   10.0271    0.0000 C   0  0
    8.1504    9.6133    0.0000 C   0  0
    7.4280   10.0271    0.0000 C   0  0
    6.7056    9.6133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011450

> <Synonyms>
LMGL03011450

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011450

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24139

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1738    7.3774    0.0000 C   0  0
   19.4553    6.9638    0.0000 C   0  0  1  0  0  0
   18.7371    7.3774    0.0000 C   0  0
   18.0187    6.9638    0.0000 O   0  0
   17.3005    7.3774    0.0000 C   0  0
   17.3005    8.2076    0.0000 O   0  0
   19.0402    6.2455    0.0000 O   0  0
   18.3219    5.8304    0.0000 C   0  0
   18.3219    5.0000    0.0000 O   0  0
   17.6037    6.2455    0.0000 C   0  0
   16.5822    6.9638    0.0000 C   0  0
   20.1738    8.2069    0.0000 O   0  0
   20.7602    8.7934    0.0000 C   0  0
   20.7602    9.6229    0.0000 C   0  0
   21.4786    8.3786    0.0000 O   0  0
   16.8799    5.8304    0.0000 C   0  0
   16.1560    6.2455    0.0000 C   0  0
   15.4321    5.8304    0.0000 C   0  0
   14.7083    6.2455    0.0000 C   0  0
   13.9844    5.8304    0.0000 C   0  0
   13.2605    6.2455    0.0000 C   0  0
   12.5366    5.8304    0.0000 C   0  0
   11.8127    6.2455    0.0000 C   0  0
   11.0888    5.8304    0.0000 C   0  0
   10.3649    6.2455    0.0000 C   0  0
    9.6410    5.8304    0.0000 C   0  0
    8.9171    6.2455    0.0000 C   0  0
    8.1932    5.8304    0.0000 C   0  0
    7.4693    6.2455    0.0000 C   0  0
    6.7454    5.8304    0.0000 C   0  0
    6.0215    6.2455    0.0000 C   0  0
    5.2976    5.8304    0.0000 C   0  0
   15.8584    7.3774    0.0000 C   0  0
   15.1345    6.9638    0.0000 C   0  0
   14.4107    7.3774    0.0000 C   0  0
   13.6868    6.9638    0.0000 C   0  0
   12.9629    7.3774    0.0000 C   0  0
   12.2390    6.9638    0.0000 C   0  0
   11.5151    7.3774    0.0000 C   0  0
   10.7912    7.3774    0.0000 C   0  0
   10.0673    6.9638    0.0000 C   0  0
    9.3434    7.3774    0.0000 C   0  0
    8.6195    6.9638    0.0000 C   0  0
    7.8956    7.3774    0.0000 C   0  0
    7.1717    6.9638    0.0000 C   0  0
    6.4478    7.3774    0.0000 C   0  0
    5.7239    6.9638    0.0000 C   0  0
    5.0000    7.3774    0.0000 C   0  0
   20.0369   10.0376    0.0000 C   0  0
   19.3130    9.6230    0.0000 C   0  0
   18.5891   10.0376    0.0000 C   0  0
   17.8652    9.6230    0.0000 C   0  0
   17.1413   10.0376    0.0000 C   0  0
   16.4175   10.0376    0.0000 C   0  0
   15.6936    9.6230    0.0000 C   0  0
   14.9697   10.0376    0.0000 C   0  0
   14.2458   10.0376    0.0000 C   0  0
   13.5219    9.6230    0.0000 C   0  0
   12.7980   10.0376    0.0000 C   0  0
   12.0741   10.0376    0.0000 C   0  0
   11.3502    9.6230    0.0000 C   0  0
   10.6263   10.0376    0.0000 C   0  0
    9.9024   10.0376    0.0000 C   0  0
    9.1785    9.6230    0.0000 C   0  0
    8.4546   10.0376    0.0000 C   0  0
    7.7307    9.6230    0.0000 C   0  0
    7.0068   10.0376    0.0000 C   0  0
    6.2829    9.6230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011451

> <Synonyms>
LMGL03011451

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011451

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24140

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2986    7.3970    0.0000 C   0  0
   19.5742    6.9799    0.0000 C   0  0  1  0  0  0
   18.8502    7.3970    0.0000 C   0  0
   18.1258    6.9799    0.0000 O   0  0
   17.4017    7.3970    0.0000 C   0  0
   17.4017    8.2340    0.0000 O   0  0
   19.1557    6.2558    0.0000 O   0  0
   18.4315    5.8372    0.0000 C   0  0
   18.4315    5.0000    0.0000 O   0  0
   17.7074    6.2558    0.0000 C   0  0
   16.6775    6.9799    0.0000 C   0  0
   20.2986    8.2332    0.0000 O   0  0
   20.8899    8.8246    0.0000 C   0  0
   20.8899    9.6609    0.0000 C   0  0
   21.6142    8.4064    0.0000 O   0  0
   16.9777    5.8372    0.0000 C   0  0
   16.2478    6.2558    0.0000 C   0  0
   15.5180    5.8372    0.0000 C   0  0
   14.7881    6.2558    0.0000 C   0  0
   14.0583    5.8372    0.0000 C   0  0
   13.3284    6.2558    0.0000 C   0  0
   12.5986    5.8372    0.0000 C   0  0
   11.8687    5.8372    0.0000 C   0  0
   11.1389    6.2558    0.0000 C   0  0
   10.4090    5.8372    0.0000 C   0  0
    9.6792    5.8372    0.0000 C   0  0
    8.9493    6.2558    0.0000 C   0  0
    8.2195    5.8372    0.0000 C   0  0
    7.4896    5.8372    0.0000 C   0  0
    6.7598    6.2558    0.0000 C   0  0
    6.0299    5.8372    0.0000 C   0  0
   15.9478    7.3970    0.0000 C   0  0
   15.2179    6.9799    0.0000 C   0  0
   14.4881    7.3970    0.0000 C   0  0
   13.7582    6.9799    0.0000 C   0  0
   13.0284    7.3970    0.0000 C   0  0
   12.2985    6.9799    0.0000 C   0  0
   11.5687    7.3970    0.0000 C   0  0
   10.8388    7.3970    0.0000 C   0  0
   10.1090    6.9799    0.0000 C   0  0
    9.3791    7.3970    0.0000 C   0  0
    8.6493    7.3970    0.0000 C   0  0
    7.9194    6.9799    0.0000 C   0  0
    7.1896    7.3970    0.0000 C   0  0
    6.4597    6.9799    0.0000 C   0  0
    5.7299    7.3970    0.0000 C   0  0
    5.0000    6.9799    0.0000 C   0  0
   20.1607   10.0791    0.0000 C   0  0
   19.4308    9.6610    0.0000 C   0  0
   18.7010   10.0791    0.0000 C   0  0
   17.9711    9.6610    0.0000 C   0  0
   17.2412   10.0791    0.0000 C   0  0
   16.5114   10.0791    0.0000 C   0  0
   15.7815    9.6610    0.0000 C   0  0
   15.0517   10.0791    0.0000 C   0  0
   14.3218   10.0791    0.0000 C   0  0
   13.5920    9.6610    0.0000 C   0  0
   12.8621   10.0791    0.0000 C   0  0
   12.1323   10.0791    0.0000 C   0  0
   11.4024    9.6610    0.0000 C   0  0
   10.6726   10.0791    0.0000 C   0  0
    9.9427   10.0791    0.0000 C   0  0
    9.2129    9.6610    0.0000 C   0  0
    8.4830   10.0791    0.0000 C   0  0
    7.7532    9.6610    0.0000 C   0  0
    7.0233   10.0791    0.0000 C   0  0
    6.2935    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011452

> <Synonyms>
LMGL03011452

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011452

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24141

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7283    7.3969    0.0000 C   0  0
   20.0040    6.9799    0.0000 C   0  0  1  0  0  0
   19.2799    7.3969    0.0000 C   0  0
   18.5555    6.9799    0.0000 O   0  0
   17.8315    7.3969    0.0000 C   0  0
   17.8315    8.2339    0.0000 O   0  0
   19.5854    6.2557    0.0000 O   0  0
   18.8613    5.8372    0.0000 C   0  0
   18.8613    5.0000    0.0000 O   0  0
   18.1372    6.2557    0.0000 C   0  0
   17.1073    6.9799    0.0000 C   0  0
   20.7283    8.2332    0.0000 O   0  0
   21.3196    8.8246    0.0000 C   0  0
   21.3196    9.6609    0.0000 C   0  0
   22.0439    8.4064    0.0000 O   0  0
   17.4074    5.8372    0.0000 C   0  0
   16.6776    6.2557    0.0000 C   0  0
   15.9477    5.8372    0.0000 C   0  0
   15.2179    5.8372    0.0000 C   0  0
   14.4880    6.2557    0.0000 C   0  0
   13.7582    5.8372    0.0000 C   0  0
   13.0283    5.8372    0.0000 C   0  0
   12.2985    6.2557    0.0000 C   0  0
   11.5686    5.8372    0.0000 C   0  0
   10.8388    5.8372    0.0000 C   0  0
   10.1089    6.2557    0.0000 C   0  0
    9.3791    5.8372    0.0000 C   0  0
    8.6492    5.8372    0.0000 C   0  0
    7.9194    6.2557    0.0000 C   0  0
    7.1895    5.8372    0.0000 C   0  0
    6.4597    6.2557    0.0000 C   0  0
    5.7298    5.8372    0.0000 C   0  0
    5.0000    6.2557    0.0000 C   0  0
   16.3775    7.3969    0.0000 C   0  0
   15.6477    6.9799    0.0000 C   0  0
   14.9178    7.3969    0.0000 C   0  0
   14.1880    6.9799    0.0000 C   0  0
   13.4581    7.3969    0.0000 C   0  0
   12.7283    6.9799    0.0000 C   0  0
   11.9984    7.3969    0.0000 C   0  0
   11.2686    6.9799    0.0000 C   0  0
   10.5387    7.3969    0.0000 C   0  0
    9.8089    6.9799    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3492    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    6.9799    0.0000 C   0  0
   20.5904   10.0790    0.0000 C   0  0
   19.8605    9.6610    0.0000 C   0  0
   19.1307   10.0790    0.0000 C   0  0
   18.4008    9.6610    0.0000 C   0  0
   17.6710   10.0790    0.0000 C   0  0
   16.9411   10.0790    0.0000 C   0  0
   16.2113    9.6610    0.0000 C   0  0
   15.4814   10.0790    0.0000 C   0  0
   14.7516   10.0790    0.0000 C   0  0
   14.0217    9.6610    0.0000 C   0  0
   13.2919   10.0790    0.0000 C   0  0
   12.5620   10.0790    0.0000 C   0  0
   11.8322    9.6610    0.0000 C   0  0
   11.1023   10.0790    0.0000 C   0  0
   10.3725   10.0790    0.0000 C   0  0
    9.6427    9.6610    0.0000 C   0  0
    8.9128   10.0790    0.0000 C   0  0
    8.1830   10.0790    0.0000 C   0  0
    7.4531    9.6610    0.0000 C   0  0
    6.7233   10.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011453

> <Synonyms>
LMGL03011453

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011453

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24142

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7281    7.3969    0.0000 C   0  0
   20.0038    6.9799    0.0000 C   0  0  1  0  0  0
   19.2797    7.3969    0.0000 C   0  0
   18.5553    6.9799    0.0000 O   0  0
   17.8313    7.3969    0.0000 C   0  0
   17.8313    8.2339    0.0000 O   0  0
   19.5852    6.2557    0.0000 O   0  0
   18.8611    5.8372    0.0000 C   0  0
   18.8611    5.0000    0.0000 O   0  0
   18.1370    6.2557    0.0000 C   0  0
   17.1071    6.9799    0.0000 C   0  0
   20.7281    8.2332    0.0000 O   0  0
   21.3194    8.8246    0.0000 C   0  0
   21.3194    9.6608    0.0000 C   0  0
   22.0437    8.4063    0.0000 O   0  0
   17.4073    5.8372    0.0000 C   0  0
   16.6774    6.2557    0.0000 C   0  0
   15.9476    5.8372    0.0000 C   0  0
   15.2177    6.2557    0.0000 C   0  0
   14.4879    5.8372    0.0000 C   0  0
   13.7581    6.2557    0.0000 C   0  0
   13.0282    6.2557    0.0000 C   0  0
   12.2984    5.8372    0.0000 C   0  0
   11.5686    6.2557    0.0000 C   0  0
   10.8387    6.2557    0.0000 C   0  0
   10.1089    5.8372    0.0000 C   0  0
    9.3790    6.2557    0.0000 C   0  0
    8.6492    6.2557    0.0000 C   0  0
    7.9194    5.8372    0.0000 C   0  0
    7.1895    6.2557    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7298    6.2557    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3774    7.3969    0.0000 C   0  0
   15.6475    6.9799    0.0000 C   0  0
   14.9177    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4580    7.3969    0.0000 C   0  0
   12.7282    6.9799    0.0000 C   0  0
   11.9983    7.3969    0.0000 C   0  0
   11.2685    7.3969    0.0000 C   0  0
   10.5387    6.9799    0.0000 C   0  0
    9.8088    7.3969    0.0000 C   0  0
    9.0790    6.9799    0.0000 C   0  0
    8.3492    7.3969    0.0000 C   0  0
    7.6193    6.9799    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
   20.5902   10.0790    0.0000 C   0  0
   19.8603    9.6609    0.0000 C   0  0
   19.1305   10.0790    0.0000 C   0  0
   18.4007    9.6609    0.0000 C   0  0
   17.6708   10.0790    0.0000 C   0  0
   16.9410   10.0790    0.0000 C   0  0
   16.2111    9.6609    0.0000 C   0  0
   15.4813   10.0790    0.0000 C   0  0
   14.7515   10.0790    0.0000 C   0  0
   14.0216    9.6609    0.0000 C   0  0
   13.2918   10.0790    0.0000 C   0  0
   12.5619   10.0790    0.0000 C   0  0
   11.8321    9.6609    0.0000 C   0  0
   11.1023   10.0790    0.0000 C   0  0
   10.3724   10.0790    0.0000 C   0  0
    9.6426    9.6609    0.0000 C   0  0
    8.9127   10.0790    0.0000 C   0  0
    8.1829   10.0790    0.0000 C   0  0
    7.4531    9.6609    0.0000 C   0  0
    6.7232   10.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011454

> <Synonyms>
LMGL03011454

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011454

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24143

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6617    7.3868    0.0000 C   0  0
   19.9404    6.9715    0.0000 C   0  0  1  0  0  0
   19.2194    7.3868    0.0000 C   0  0
   18.4981    6.9715    0.0000 O   0  0
   17.7771    7.3868    0.0000 C   0  0
   17.7771    8.2202    0.0000 O   0  0
   19.5237    6.2504    0.0000 O   0  0
   18.8026    5.8337    0.0000 C   0  0
   18.8026    5.0000    0.0000 O   0  0
   18.0815    6.2504    0.0000 C   0  0
   17.0560    6.9715    0.0000 C   0  0
   20.6617    8.2195    0.0000 O   0  0
   21.2505    8.8084    0.0000 C   0  0
   21.2505    9.6412    0.0000 C   0  0
   21.9717    8.3919    0.0000 O   0  0
   17.3549    5.8337    0.0000 C   0  0
   16.6281    6.2504    0.0000 C   0  0
   15.9014    5.8337    0.0000 C   0  0
   15.1746    6.2504    0.0000 C   0  0
   14.4479    5.8337    0.0000 C   0  0
   13.7211    6.2504    0.0000 C   0  0
   12.9943    5.8337    0.0000 C   0  0
   12.2676    6.2504    0.0000 C   0  0
   11.5408    5.8337    0.0000 C   0  0
   10.8141    5.8337    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8337    0.0000 C   0  0
    8.6338    5.8337    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8337    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7268    5.8337    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3294    7.3868    0.0000 C   0  0
   15.6026    6.9715    0.0000 C   0  0
   14.8758    7.3868    0.0000 C   0  0
   14.1491    6.9715    0.0000 C   0  0
   13.4223    7.3868    0.0000 C   0  0
   12.6956    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2420    6.9715    0.0000 C   0  0
   10.5153    7.3868    0.0000 C   0  0
    9.7885    6.9715    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6083    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5244   10.0575    0.0000 C   0  0
   19.7976    9.6413    0.0000 C   0  0
   19.0708   10.0575    0.0000 C   0  0
   18.3441    9.6413    0.0000 C   0  0
   17.6173   10.0575    0.0000 C   0  0
   16.8906   10.0575    0.0000 C   0  0
   16.1638    9.6413    0.0000 C   0  0
   15.4371   10.0575    0.0000 C   0  0
   14.7103   10.0575    0.0000 C   0  0
   13.9835    9.6413    0.0000 C   0  0
   13.2568   10.0575    0.0000 C   0  0
   12.5300   10.0575    0.0000 C   0  0
   11.8033    9.6413    0.0000 C   0  0
   11.0765   10.0575    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6230    9.6413    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1695   10.0575    0.0000 C   0  0
    7.4427    9.6413    0.0000 C   0  0
    6.7160   10.0575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011455

> <Synonyms>
LMGL03011455

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011455

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24144

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6615    7.3868    0.0000 C   0  0
   19.9402    6.9715    0.0000 C   0  0  1  0  0  0
   19.2192    7.3868    0.0000 C   0  0
   18.4979    6.9715    0.0000 O   0  0
   17.7769    7.3868    0.0000 C   0  0
   17.7769    8.2202    0.0000 O   0  0
   19.5235    6.2504    0.0000 O   0  0
   18.8024    5.8336    0.0000 C   0  0
   18.8024    5.0000    0.0000 O   0  0
   18.0814    6.2504    0.0000 C   0  0
   17.0558    6.9715    0.0000 C   0  0
   20.6615    8.2195    0.0000 O   0  0
   21.2503    8.8084    0.0000 C   0  0
   21.2503    9.6411    0.0000 C   0  0
   21.9715    8.3919    0.0000 O   0  0
   17.3547    5.8336    0.0000 C   0  0
   16.6280    6.2504    0.0000 C   0  0
   15.9012    5.8336    0.0000 C   0  0
   15.1745    6.2504    0.0000 C   0  0
   14.4477    5.8336    0.0000 C   0  0
   13.7210    6.2504    0.0000 C   0  0
   12.9942    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5407    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0872    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6337    6.2504    0.0000 C   0  0
    7.9070    5.8336    0.0000 C   0  0
    7.1802    6.2504    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7267    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   16.3292    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0617    6.9715    0.0000 C   0  0
    8.3350    7.3868    0.0000 C   0  0
    7.6082    6.9715    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
   20.5242   10.0575    0.0000 C   0  0
   19.7974    9.6412    0.0000 C   0  0
   19.0707   10.0575    0.0000 C   0  0
   18.3439    9.6412    0.0000 C   0  0
   17.6172   10.0575    0.0000 C   0  0
   16.8904   10.0575    0.0000 C   0  0
   16.1637    9.6412    0.0000 C   0  0
   15.4369   10.0575    0.0000 C   0  0
   14.7102   10.0575    0.0000 C   0  0
   13.9834    9.6412    0.0000 C   0  0
   13.2567   10.0575    0.0000 C   0  0
   12.5299   10.0575    0.0000 C   0  0
   11.8032    9.6412    0.0000 C   0  0
   11.0764   10.0575    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6229    9.6412    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1694   10.0575    0.0000 C   0  0
    7.4427    9.6412    0.0000 C   0  0
    6.7159   10.0575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011456

> <Synonyms>
LMGL03011456

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011456

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24145

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6613    7.3867    0.0000 C   0  0
   19.9400    6.9715    0.0000 C   0  0  1  0  0  0
   19.2190    7.3867    0.0000 C   0  0
   18.4978    6.9715    0.0000 O   0  0
   17.7768    7.3867    0.0000 C   0  0
   17.7768    8.2202    0.0000 O   0  0
   19.5233    6.2504    0.0000 O   0  0
   18.8022    5.8336    0.0000 C   0  0
   18.8022    5.0000    0.0000 O   0  0
   18.0812    6.2504    0.0000 C   0  0
   17.0557    6.9715    0.0000 C   0  0
   20.6613    8.2195    0.0000 O   0  0
   21.2501    8.8083    0.0000 C   0  0
   21.2501    9.6410    0.0000 C   0  0
   21.9713    8.3919    0.0000 O   0  0
   17.3546    5.8336    0.0000 C   0  0
   16.6278    6.2504    0.0000 C   0  0
   15.9011    5.8336    0.0000 C   0  0
   15.1743    6.2504    0.0000 C   0  0
   14.4476    5.8336    0.0000 C   0  0
   13.7209    6.2504    0.0000 C   0  0
   12.9941    5.8336    0.0000 C   0  0
   12.2674    6.2504    0.0000 C   0  0
   11.5406    5.8336    0.0000 C   0  0
   10.8139    6.2504    0.0000 C   0  0
   10.0872    5.8336    0.0000 C   0  0
    9.3604    6.2504    0.0000 C   0  0
    8.6337    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1802    5.8336    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7267    5.8336    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3291    7.3867    0.0000 C   0  0
   15.6023    6.9715    0.0000 C   0  0
   14.8756    7.3867    0.0000 C   0  0
   14.1488    6.9715    0.0000 C   0  0
   13.4221    7.3867    0.0000 C   0  0
   12.6954    6.9715    0.0000 C   0  0
   11.9686    7.3867    0.0000 C   0  0
   11.2419    7.3867    0.0000 C   0  0
   10.5151    6.9715    0.0000 C   0  0
    9.7884    7.3867    0.0000 C   0  0
    9.0617    7.3867    0.0000 C   0  0
    8.3349    6.9715    0.0000 C   0  0
    7.6082    7.3867    0.0000 C   0  0
    6.8814    6.9715    0.0000 C   0  0
    6.1547    7.3867    0.0000 C   0  0
   20.5239   10.0574    0.0000 C   0  0
   19.7972    9.6411    0.0000 C   0  0
   19.0705   10.0574    0.0000 C   0  0
   18.3437    9.6411    0.0000 C   0  0
   17.6170   10.0574    0.0000 C   0  0
   16.8903   10.0574    0.0000 C   0  0
   16.1635    9.6411    0.0000 C   0  0
   15.4368   10.0574    0.0000 C   0  0
   14.7100   10.0574    0.0000 C   0  0
   13.9833    9.6411    0.0000 C   0  0
   13.2566   10.0574    0.0000 C   0  0
   12.5298   10.0574    0.0000 C   0  0
   11.8031    9.6411    0.0000 C   0  0
   11.0763   10.0574    0.0000 C   0  0
   10.3496   10.0574    0.0000 C   0  0
    9.6229    9.6411    0.0000 C   0  0
    8.8961   10.0574    0.0000 C   0  0
    8.1694   10.0574    0.0000 C   0  0
    7.4426    9.6411    0.0000 C   0  0
    6.7159   10.0574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011457

> <Synonyms>
LMGL03011457

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011457

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24146

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1739    7.3774    0.0000 C   0  0
   19.4554    6.9638    0.0000 C   0  0  1  0  0  0
   18.7373    7.3774    0.0000 C   0  0
   18.0188    6.9638    0.0000 O   0  0
   17.3006    7.3774    0.0000 C   0  0
   17.3006    8.2076    0.0000 O   0  0
   19.0403    6.2455    0.0000 O   0  0
   18.3220    5.8304    0.0000 C   0  0
   18.3220    5.0000    0.0000 O   0  0
   17.6038    6.2455    0.0000 C   0  0
   16.5823    6.9638    0.0000 C   0  0
   20.1739    8.2069    0.0000 O   0  0
   20.7604    8.7935    0.0000 C   0  0
   20.7604    9.6229    0.0000 C   0  0
   21.4787    8.3786    0.0000 O   0  0
   16.8800    5.8304    0.0000 C   0  0
   16.1561    6.2455    0.0000 C   0  0
   15.4322    5.8304    0.0000 C   0  0
   14.7083    6.2455    0.0000 C   0  0
   13.9844    5.8304    0.0000 C   0  0
   13.2605    6.2455    0.0000 C   0  0
   12.5366    5.8304    0.0000 C   0  0
   11.8127    6.2455    0.0000 C   0  0
   11.0888    5.8304    0.0000 C   0  0
   10.3649    6.2455    0.0000 C   0  0
    9.6410    5.8304    0.0000 C   0  0
    8.9171    6.2455    0.0000 C   0  0
    8.1932    5.8304    0.0000 C   0  0
    7.4693    6.2455    0.0000 C   0  0
    6.7454    5.8304    0.0000 C   0  0
    6.0215    6.2455    0.0000 C   0  0
    5.2976    5.8304    0.0000 C   0  0
   15.8585    7.3774    0.0000 C   0  0
   15.1346    6.9638    0.0000 C   0  0
   14.4107    7.3774    0.0000 C   0  0
   13.6868    6.9638    0.0000 C   0  0
   12.9629    7.3774    0.0000 C   0  0
   12.2390    6.9638    0.0000 C   0  0
   11.5151    7.3774    0.0000 C   0  0
   10.7912    6.9638    0.0000 C   0  0
   10.0673    7.3774    0.0000 C   0  0
    9.3434    6.9638    0.0000 C   0  0
    8.6195    7.3774    0.0000 C   0  0
    7.8956    6.9638    0.0000 C   0  0
    7.1717    7.3774    0.0000 C   0  0
    6.4478    6.9638    0.0000 C   0  0
    5.7239    7.3774    0.0000 C   0  0
    5.0000    6.9638    0.0000 C   0  0
   20.0371   10.0377    0.0000 C   0  0
   19.3132    9.6230    0.0000 C   0  0
   18.5893   10.0377    0.0000 C   0  0
   17.8654    9.6230    0.0000 C   0  0
   17.1415   10.0377    0.0000 C   0  0
   16.4176   10.0377    0.0000 C   0  0
   15.6937    9.6230    0.0000 C   0  0
   14.9697   10.0377    0.0000 C   0  0
   14.2458   10.0377    0.0000 C   0  0
   13.5219    9.6230    0.0000 C   0  0
   12.7980   10.0377    0.0000 C   0  0
   12.0741   10.0377    0.0000 C   0  0
   11.3502    9.6230    0.0000 C   0  0
   10.6263   10.0377    0.0000 C   0  0
    9.9024   10.0377    0.0000 C   0  0
    9.1785    9.6230    0.0000 C   0  0
    8.4546   10.0377    0.0000 C   0  0
    7.7307   10.0377    0.0000 C   0  0
    7.0068    9.6230    0.0000 C   0  0
    6.2829   10.0377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011458

> <Synonyms>
LMGL03011458

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011458

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24147

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2988    7.3970    0.0000 C   0  0
   19.5744    6.9799    0.0000 C   0  0  1  0  0  0
   18.8503    7.3970    0.0000 C   0  0
   18.1259    6.9799    0.0000 O   0  0
   17.4018    7.3970    0.0000 C   0  0
   17.4018    8.2340    0.0000 O   0  0
   19.1558    6.2558    0.0000 O   0  0
   18.4316    5.8372    0.0000 C   0  0
   18.4316    5.0000    0.0000 O   0  0
   17.7076    6.2558    0.0000 C   0  0
   16.6776    6.9799    0.0000 C   0  0
   20.2988    8.2333    0.0000 O   0  0
   20.8900    8.8247    0.0000 C   0  0
   20.8900    9.6610    0.0000 C   0  0
   21.6143    8.4064    0.0000 O   0  0
   16.9778    5.8372    0.0000 C   0  0
   16.2479    6.2558    0.0000 C   0  0
   15.5181    5.8372    0.0000 C   0  0
   14.7882    6.2558    0.0000 C   0  0
   14.0584    5.8372    0.0000 C   0  0
   13.3285    6.2558    0.0000 C   0  0
   12.5986    5.8372    0.0000 C   0  0
   11.8688    5.8372    0.0000 C   0  0
   11.1389    6.2558    0.0000 C   0  0
   10.4091    5.8372    0.0000 C   0  0
    9.6792    5.8372    0.0000 C   0  0
    8.9493    6.2558    0.0000 C   0  0
    8.2195    5.8372    0.0000 C   0  0
    7.4896    5.8372    0.0000 C   0  0
    6.7598    6.2558    0.0000 C   0  0
    6.0299    5.8372    0.0000 C   0  0
   15.9479    7.3970    0.0000 C   0  0
   15.2180    6.9799    0.0000 C   0  0
   14.4882    7.3970    0.0000 C   0  0
   13.7583    6.9799    0.0000 C   0  0
   13.0284    7.3970    0.0000 C   0  0
   12.2986    6.9799    0.0000 C   0  0
   11.5687    7.3970    0.0000 C   0  0
   10.8389    7.3970    0.0000 C   0  0
   10.1090    6.9799    0.0000 C   0  0
    9.3792    7.3970    0.0000 C   0  0
    8.6493    6.9799    0.0000 C   0  0
    7.9194    7.3970    0.0000 C   0  0
    7.1896    6.9799    0.0000 C   0  0
    6.4597    7.3970    0.0000 C   0  0
    5.7299    6.9799    0.0000 C   0  0
    5.0000    7.3970    0.0000 C   0  0
   20.1608   10.0791    0.0000 C   0  0
   19.4309    9.6611    0.0000 C   0  0
   18.7011   10.0791    0.0000 C   0  0
   17.9712    9.6611    0.0000 C   0  0
   17.2414   10.0791    0.0000 C   0  0
   16.5115   10.0791    0.0000 C   0  0
   15.7816    9.6611    0.0000 C   0  0
   15.0518   10.0791    0.0000 C   0  0
   14.3219   10.0791    0.0000 C   0  0
   13.5921    9.6611    0.0000 C   0  0
   12.8622   10.0791    0.0000 C   0  0
   12.1323   10.0791    0.0000 C   0  0
   11.4025    9.6611    0.0000 C   0  0
   10.6726   10.0791    0.0000 C   0  0
    9.9428   10.0791    0.0000 C   0  0
    9.2129    9.6611    0.0000 C   0  0
    8.4830   10.0791    0.0000 C   0  0
    7.7532   10.0791    0.0000 C   0  0
    7.0233    9.6611    0.0000 C   0  0
    6.2935   10.0791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011459

> <Synonyms>
LMGL03011459

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011459

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24148

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7283    7.3969    0.0000 C   0  0
   20.0039    6.9799    0.0000 C   0  0  1  0  0  0
   19.2798    7.3969    0.0000 C   0  0
   18.5555    6.9799    0.0000 O   0  0
   17.8314    7.3969    0.0000 C   0  0
   17.8314    8.2339    0.0000 O   0  0
   19.5854    6.2557    0.0000 O   0  0
   18.8612    5.8372    0.0000 C   0  0
   18.8612    5.0000    0.0000 O   0  0
   18.1371    6.2557    0.0000 C   0  0
   17.1072    6.9799    0.0000 C   0  0
   20.7283    8.2332    0.0000 O   0  0
   21.3196    8.8246    0.0000 C   0  0
   21.3196    9.6609    0.0000 C   0  0
   22.0438    8.4064    0.0000 O   0  0
   17.4074    5.8372    0.0000 C   0  0
   16.6775    6.2557    0.0000 C   0  0
   15.9477    5.8372    0.0000 C   0  0
   15.2178    6.2557    0.0000 C   0  0
   14.4880    5.8372    0.0000 C   0  0
   13.7581    6.2557    0.0000 C   0  0
   13.0283    6.2557    0.0000 C   0  0
   12.2985    5.8372    0.0000 C   0  0
   11.5686    6.2557    0.0000 C   0  0
   10.8388    6.2557    0.0000 C   0  0
   10.1089    5.8372    0.0000 C   0  0
    9.3791    6.2557    0.0000 C   0  0
    8.6492    6.2557    0.0000 C   0  0
    7.9194    5.8372    0.0000 C   0  0
    7.1895    6.2557    0.0000 C   0  0
    6.4597    5.8372    0.0000 C   0  0
    5.7298    6.2557    0.0000 C   0  0
    5.0000    5.8372    0.0000 C   0  0
   16.3775    7.3969    0.0000 C   0  0
   15.6476    6.9799    0.0000 C   0  0
   14.9178    7.3969    0.0000 C   0  0
   14.1879    6.9799    0.0000 C   0  0
   13.4581    7.3969    0.0000 C   0  0
   12.7283    6.9799    0.0000 C   0  0
   11.9984    7.3969    0.0000 C   0  0
   11.2686    6.9799    0.0000 C   0  0
   10.5387    7.3969    0.0000 C   0  0
    9.8089    6.9799    0.0000 C   0  0
    9.0790    7.3969    0.0000 C   0  0
    8.3492    6.9799    0.0000 C   0  0
    7.6193    7.3969    0.0000 C   0  0
    6.8895    6.9799    0.0000 C   0  0
   20.5903   10.0790    0.0000 C   0  0
   19.8605    9.6610    0.0000 C   0  0
   19.1306    9.6610    0.0000 C   0  0
   18.4008   10.0790    0.0000 C   0  0
   17.6709    9.6610    0.0000 C   0  0
   16.9411    9.6610    0.0000 C   0  0
   16.2112   10.0790    0.0000 C   0  0
   15.4814    9.6610    0.0000 C   0  0
   14.7515    9.6610    0.0000 C   0  0
   14.0217   10.0790    0.0000 C   0  0
   13.2919    9.6610    0.0000 C   0  0
   12.5620    9.6610    0.0000 C   0  0
   11.8322   10.0790    0.0000 C   0  0
   11.1023    9.6610    0.0000 C   0  0
   10.3725    9.6610    0.0000 C   0  0
    9.6426   10.0790    0.0000 C   0  0
    8.9128    9.6610    0.0000 C   0  0
    8.1829    9.6610    0.0000 C   0  0
    7.4531   10.0790    0.0000 C   0  0
    6.7232    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011461

> <Synonyms>
LMGL03011461

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011461

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24149

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7281    7.3969    0.0000 C   0  0
   20.0037    6.9799    0.0000 C   0  0  1  0  0  0
   19.2796    7.3969    0.0000 C   0  0
   18.5553    6.9799    0.0000 O   0  0
   17.8312    7.3969    0.0000 C   0  0
   17.8312    8.2339    0.0000 O   0  0
   19.5852    6.2557    0.0000 O   0  0
   18.8610    5.8372    0.0000 C   0  0
   18.8610    5.0000    0.0000 O   0  0
   18.1369    6.2557    0.0000 C   0  0
   17.1071    6.9799    0.0000 C   0  0
   20.7281    8.2332    0.0000 O   0  0
   21.3193    8.8245    0.0000 C   0  0
   21.3193    9.6608    0.0000 C   0  0
   22.0436    8.4063    0.0000 O   0  0
   17.4072    5.8372    0.0000 C   0  0
   16.6774    6.2557    0.0000 C   0  0
   15.9475    5.8372    0.0000 C   0  0
   15.2177    6.2557    0.0000 C   0  0
   14.4879    5.8372    0.0000 C   0  0
   13.7580    6.2557    0.0000 C   0  0
   13.0282    5.8372    0.0000 C   0  0
   12.2984    6.2557    0.0000 C   0  0
   11.5685    5.8372    0.0000 C   0  0
   10.8387    5.8372    0.0000 C   0  0
   10.1089    6.2557    0.0000 C   0  0
    9.3790    5.8372    0.0000 C   0  0
    8.6492    5.8372    0.0000 C   0  0
    7.9193    6.2557    0.0000 C   0  0
    7.1895    5.8372    0.0000 C   0  0
    6.4597    6.2557    0.0000 C   0  0
    5.7298    5.8372    0.0000 C   0  0
    5.0000    6.2557    0.0000 C   0  0
   16.3773    7.3969    0.0000 C   0  0
   15.6475    6.9799    0.0000 C   0  0
   14.9177    7.3969    0.0000 C   0  0
   14.1878    6.9799    0.0000 C   0  0
   13.4580    7.3969    0.0000 C   0  0
   12.7281    6.9799    0.0000 C   0  0
   11.9983    7.3969    0.0000 C   0  0
   11.2685    7.3969    0.0000 C   0  0
   10.5386    6.9799    0.0000 C   0  0
    9.8088    7.3969    0.0000 C   0  0
    9.0790    6.9799    0.0000 C   0  0
    8.3491    7.3969    0.0000 C   0  0
    7.6193    6.9799    0.0000 C   0  0
    6.8895    7.3969    0.0000 C   0  0
   20.5901   10.0789    0.0000 C   0  0
   19.8603    9.6609    0.0000 C   0  0
   19.1304    9.6609    0.0000 C   0  0
   18.4006   10.0789    0.0000 C   0  0
   17.6708    9.6609    0.0000 C   0  0
   16.9409    9.6609    0.0000 C   0  0
   16.2111   10.0789    0.0000 C   0  0
   15.4813    9.6609    0.0000 C   0  0
   14.7514    9.6609    0.0000 C   0  0
   14.0216   10.0789    0.0000 C   0  0
   13.2917    9.6609    0.0000 C   0  0
   12.5619    9.6609    0.0000 C   0  0
   11.8321   10.0789    0.0000 C   0  0
   11.1022    9.6609    0.0000 C   0  0
   10.3724    9.6609    0.0000 C   0  0
    9.6426   10.0789    0.0000 C   0  0
    8.9127    9.6609    0.0000 C   0  0
    8.1829    9.6609    0.0000 C   0  0
    7.4531   10.0789    0.0000 C   0  0
    6.7232    9.6609    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011462

> <Synonyms>
LMGL03011462

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011462

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24150

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6617    7.3868    0.0000 C   0  0
   19.9404    6.9715    0.0000 C   0  0  1  0  0  0
   19.2194    7.3868    0.0000 C   0  0
   18.4981    6.9715    0.0000 O   0  0
   17.7771    7.3868    0.0000 C   0  0
   17.7771    8.2202    0.0000 O   0  0
   19.5236    6.2504    0.0000 O   0  0
   18.8025    5.8336    0.0000 C   0  0
   18.8025    5.0000    0.0000 O   0  0
   18.0815    6.2504    0.0000 C   0  0
   17.0560    6.9715    0.0000 C   0  0
   20.6617    8.2195    0.0000 O   0  0
   21.2504    8.8084    0.0000 C   0  0
   21.2504    9.6411    0.0000 C   0  0
   21.9716    8.3919    0.0000 O   0  0
   17.3548    5.8336    0.0000 C   0  0
   16.6281    6.2504    0.0000 C   0  0
   15.9013    5.8336    0.0000 C   0  0
   15.1746    6.2504    0.0000 C   0  0
   14.4478    5.8336    0.0000 C   0  0
   13.7211    6.2504    0.0000 C   0  0
   12.9943    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5408    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6338    6.2504    0.0000 C   0  0
    7.9070    5.8336    0.0000 C   0  0
    7.1803    6.2504    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   16.3293    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8758    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4223    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2420    6.9715    0.0000 C   0  0
   10.5153    7.3868    0.0000 C   0  0
    9.7885    6.9715    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6082    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5243   10.0575    0.0000 C   0  0
   19.7975    9.6412    0.0000 C   0  0
   19.0708    9.6412    0.0000 C   0  0
   18.3440   10.0575    0.0000 C   0  0
   17.6173    9.6412    0.0000 C   0  0
   16.8905    9.6412    0.0000 C   0  0
   16.1638   10.0575    0.0000 C   0  0
   15.4370    9.6412    0.0000 C   0  0
   14.7103    9.6412    0.0000 C   0  0
   13.9835   10.0575    0.0000 C   0  0
   13.2567    9.6412    0.0000 C   0  0
   12.5300    9.6412    0.0000 C   0  0
   11.8032   10.0575    0.0000 C   0  0
   11.0765    9.6412    0.0000 C   0  0
   10.3497    9.6412    0.0000 C   0  0
    9.6230   10.0575    0.0000 C   0  0
    8.8962    9.6412    0.0000 C   0  0
    8.1695    9.6412    0.0000 C   0  0
    7.4427   10.0575    0.0000 C   0  0
    6.7159    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011463

> <Synonyms>
LMGL03011463

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011463

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24151

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6615    7.3868    0.0000 C   0  0
   19.9402    6.9715    0.0000 C   0  0  1  0  0  0
   19.2192    7.3868    0.0000 C   0  0
   18.4979    6.9715    0.0000 O   0  0
   17.7769    7.3868    0.0000 C   0  0
   17.7769    8.2202    0.0000 O   0  0
   19.5234    6.2504    0.0000 O   0  0
   18.8023    5.8336    0.0000 C   0  0
   18.8023    5.0000    0.0000 O   0  0
   18.0813    6.2504    0.0000 C   0  0
   17.0558    6.9715    0.0000 C   0  0
   20.6615    8.2195    0.0000 O   0  0
   21.2502    8.8083    0.0000 C   0  0
   21.2502    9.6411    0.0000 C   0  0
   21.9714    8.3919    0.0000 O   0  0
   17.3547    5.8336    0.0000 C   0  0
   16.6279    6.2504    0.0000 C   0  0
   15.9012    5.8336    0.0000 C   0  0
   15.1744    6.2504    0.0000 C   0  0
   14.4477    5.8336    0.0000 C   0  0
   13.7209    6.2504    0.0000 C   0  0
   12.9942    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5407    5.8336    0.0000 C   0  0
   10.8140    6.2504    0.0000 C   0  0
   10.0872    5.8336    0.0000 C   0  0
    9.3605    6.2504    0.0000 C   0  0
    8.6337    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1802    5.8336    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7267    5.8336    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3292    7.3868    0.0000 C   0  0
   15.6024    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1489    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6954    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2419    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7884    7.3868    0.0000 C   0  0
    9.0617    6.9715    0.0000 C   0  0
    8.3350    7.3868    0.0000 C   0  0
    7.6082    6.9715    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
   20.5241   10.0574    0.0000 C   0  0
   19.7973    9.6412    0.0000 C   0  0
   19.0706    9.6412    0.0000 C   0  0
   18.3439   10.0574    0.0000 C   0  0
   17.6171    9.6412    0.0000 C   0  0
   16.8904    9.6412    0.0000 C   0  0
   16.1636   10.0574    0.0000 C   0  0
   15.4369    9.6412    0.0000 C   0  0
   14.7101    9.6412    0.0000 C   0  0
   13.9834   10.0574    0.0000 C   0  0
   13.2566    9.6412    0.0000 C   0  0
   12.5299    9.6412    0.0000 C   0  0
   11.8031   10.0574    0.0000 C   0  0
   11.0764    9.6412    0.0000 C   0  0
   10.3497    9.6412    0.0000 C   0  0
    9.6229   10.0574    0.0000 C   0  0
    8.8962    9.6412    0.0000 C   0  0
    8.1694    9.6412    0.0000 C   0  0
    7.4427   10.0574    0.0000 C   0  0
    6.7159    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011464

> <Synonyms>
LMGL03011464

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011464

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24152

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   19.9680    7.3921    0.0000 C   0  0
   19.2451    6.9759    0.0000 C   0  0  1  0  0  0
   18.5225    7.3921    0.0000 C   0  0
   17.7996    6.9759    0.0000 O   0  0
   17.0770    7.3921    0.0000 C   0  0
   17.0770    8.2274    0.0000 O   0  0
   18.8274    6.2532    0.0000 O   0  0
   18.1047    5.8355    0.0000 C   0  0
   18.1047    5.0000    0.0000 O   0  0
   17.3821    6.2532    0.0000 C   0  0
   16.3543    6.9759    0.0000 C   0  0
   19.9680    8.2267    0.0000 O   0  0
   20.5581    8.8168    0.0000 C   0  0
   20.5581    9.6514    0.0000 C   0  0
   21.2809    8.3994    0.0000 O   0  0
   16.6539    5.8355    0.0000 C   0  0
   15.9255    6.2532    0.0000 C   0  0
   15.1971    5.8355    0.0000 C   0  0
   14.4688    6.2532    0.0000 C   0  0
   13.7404    5.8355    0.0000 C   0  0
   13.0120    6.2532    0.0000 C   0  0
   12.2837    5.8355    0.0000 C   0  0
   11.5553    6.2532    0.0000 C   0  0
   10.8269    5.8355    0.0000 C   0  0
   10.0986    6.2532    0.0000 C   0  0
    9.3702    5.8355    0.0000 C   0  0
    8.6418    6.2532    0.0000 C   0  0
    7.9135    5.8355    0.0000 C   0  0
    7.1851    6.2532    0.0000 C   0  0
    6.4567    5.8355    0.0000 C   0  0
    5.7284    6.2532    0.0000 C   0  0
    5.0000    5.8355    0.0000 C   0  0
   15.6261    7.3921    0.0000 C   0  0
   14.8977    6.9759    0.0000 C   0  0
   14.1693    7.3921    0.0000 C   0  0
   13.4410    6.9759    0.0000 C   0  0
   12.7126    7.3921    0.0000 C   0  0
   11.9842    6.9759    0.0000 C   0  0
   11.2559    7.3921    0.0000 C   0  0
   10.5275    7.3921    0.0000 C   0  0
    9.7991    6.9759    0.0000 C   0  0
    9.0708    7.3921    0.0000 C   0  0
    8.3424    7.3921    0.0000 C   0  0
    7.6140    6.9759    0.0000 C   0  0
    6.8857    7.3921    0.0000 C   0  0
    6.1573    6.9759    0.0000 C   0  0
    5.4289    7.3921    0.0000 C   0  0
   19.8304   10.0687    0.0000 C   0  0
   19.1020    9.6515    0.0000 C   0  0
   18.3736    9.6515    0.0000 C   0  0
   17.6453   10.0687    0.0000 C   0  0
   16.9169    9.6515    0.0000 C   0  0
   16.1885    9.6515    0.0000 C   0  0
   15.4602   10.0687    0.0000 C   0  0
   14.7318    9.6515    0.0000 C   0  0
   14.0034    9.6515    0.0000 C   0  0
   13.2751   10.0687    0.0000 C   0  0
   12.5467    9.6515    0.0000 C   0  0
   11.8183    9.6515    0.0000 C   0  0
   11.0900   10.0687    0.0000 C   0  0
   10.3616    9.6515    0.0000 C   0  0
    9.6332    9.6515    0.0000 C   0  0
    8.9049   10.0687    0.0000 C   0  0
    8.1765    9.6515    0.0000 C   0  0
    7.4481    9.6515    0.0000 C   0  0
    6.7198   10.0687    0.0000 C   0  0
    5.9914    9.6515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011465

> <Synonyms>
LMGL03011465

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011465

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24153

> <Molecular_Formula>
C61H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
930.76764

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2989    7.3970    0.0000 C   0  0
   19.5745    6.9800    0.0000 C   0  0  1  0  0  0
   18.8504    7.3970    0.0000 C   0  0
   18.1260    6.9800    0.0000 O   0  0
   17.4019    7.3970    0.0000 C   0  0
   17.4019    8.2340    0.0000 O   0  0
   19.1559    6.2558    0.0000 O   0  0
   18.4318    5.8372    0.0000 C   0  0
   18.4318    5.0000    0.0000 O   0  0
   17.7077    6.2558    0.0000 C   0  0
   16.6777    6.9800    0.0000 C   0  0
   20.2989    8.2333    0.0000 O   0  0
   20.8902    8.8247    0.0000 C   0  0
   20.8902    9.6610    0.0000 C   0  0
   21.6145    8.4064    0.0000 O   0  0
   16.9779    5.8372    0.0000 C   0  0
   16.2480    6.2558    0.0000 C   0  0
   15.5182    5.8372    0.0000 C   0  0
   14.7883    6.2558    0.0000 C   0  0
   14.0584    5.8372    0.0000 C   0  0
   13.3286    6.2558    0.0000 C   0  0
   12.5987    5.8372    0.0000 C   0  0
   11.8688    5.8372    0.0000 C   0  0
   11.1390    6.2558    0.0000 C   0  0
   10.4091    5.8372    0.0000 C   0  0
    9.6792    5.8372    0.0000 C   0  0
    8.9494    6.2558    0.0000 C   0  0
    8.2195    5.8372    0.0000 C   0  0
    7.4897    5.8372    0.0000 C   0  0
    6.7598    6.2558    0.0000 C   0  0
    6.0299    5.8372    0.0000 C   0  0
   15.9480    7.3970    0.0000 C   0  0
   15.2181    6.9800    0.0000 C   0  0
   14.4883    7.3970    0.0000 C   0  0
   13.7584    6.9800    0.0000 C   0  0
   13.0285    7.3970    0.0000 C   0  0
   12.2987    6.9800    0.0000 C   0  0
   11.5688    7.3970    0.0000 C   0  0
   10.8389    6.9800    0.0000 C   0  0
   10.1091    7.3970    0.0000 C   0  0
    9.3792    6.9800    0.0000 C   0  0
    8.6493    7.3970    0.0000 C   0  0
    7.9195    6.9800    0.0000 C   0  0
    7.1896    7.3970    0.0000 C   0  0
    6.4597    6.9800    0.0000 C   0  0
    5.7299    7.3970    0.0000 C   0  0
    5.0000    6.9800    0.0000 C   0  0
   20.1609   10.0792    0.0000 C   0  0
   19.4311    9.6611    0.0000 C   0  0
   18.7012    9.6611    0.0000 C   0  0
   17.9713   10.0792    0.0000 C   0  0
   17.2415    9.6611    0.0000 C   0  0
   16.5116    9.6611    0.0000 C   0  0
   15.7817   10.0792    0.0000 C   0  0
   15.0519    9.6611    0.0000 C   0  0
   14.3220    9.6611    0.0000 C   0  0
   13.5921   10.0792    0.0000 C   0  0
   12.8623    9.6611    0.0000 C   0  0
   12.1324    9.6611    0.0000 C   0  0
   11.4025   10.0792    0.0000 C   0  0
   10.6727    9.6611    0.0000 C   0  0
    9.9428    9.6611    0.0000 C   0  0
    9.2129   10.0792    0.0000 C   0  0
    8.4831    9.6611    0.0000 C   0  0
    7.7532    9.6611    0.0000 C   0  0
    7.0233   10.0792    0.0000 C   0  0
    6.2935    9.6611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011466

> <Synonyms>
LMGL03011466

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011466

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24154

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2987    7.3970    0.0000 C   0  0
   19.5743    6.9799    0.0000 C   0  0  1  0  0  0
   18.8502    7.3970    0.0000 C   0  0
   18.1258    6.9799    0.0000 O   0  0
   17.4018    7.3970    0.0000 C   0  0
   17.4018    8.2340    0.0000 O   0  0
   19.1558    6.2558    0.0000 O   0  0
   18.4316    5.8372    0.0000 C   0  0
   18.4316    5.0000    0.0000 O   0  0
   17.7075    6.2558    0.0000 C   0  0
   16.6776    6.9799    0.0000 C   0  0
   20.2987    8.2333    0.0000 O   0  0
   20.8900    8.8246    0.0000 C   0  0
   20.8900    9.6609    0.0000 C   0  0
   21.6143    8.4064    0.0000 O   0  0
   16.9777    5.8372    0.0000 C   0  0
   16.2479    6.2558    0.0000 C   0  0
   15.5180    5.8372    0.0000 C   0  0
   14.7882    6.2558    0.0000 C   0  0
   14.0583    5.8372    0.0000 C   0  0
   13.3285    6.2558    0.0000 C   0  0
   12.5986    5.8372    0.0000 C   0  0
   11.8688    5.8372    0.0000 C   0  0
   11.1389    6.2558    0.0000 C   0  0
   10.4090    5.8372    0.0000 C   0  0
    9.6792    5.8372    0.0000 C   0  0
    8.9493    6.2558    0.0000 C   0  0
    8.2195    5.8372    0.0000 C   0  0
    7.4896    6.2558    0.0000 C   0  0
    6.7598    5.8372    0.0000 C   0  0
    6.0299    6.2558    0.0000 C   0  0
   15.9478    7.3970    0.0000 C   0  0
   15.2180    6.9799    0.0000 C   0  0
   14.4881    7.3970    0.0000 C   0  0
   13.7583    6.9799    0.0000 C   0  0
   13.0284    7.3970    0.0000 C   0  0
   12.2986    6.9799    0.0000 C   0  0
   11.5687    7.3970    0.0000 C   0  0
   10.8388    7.3970    0.0000 C   0  0
   10.1090    6.9799    0.0000 C   0  0
    9.3791    7.3970    0.0000 C   0  0
    8.6493    6.9799    0.0000 C   0  0
    7.9194    7.3970    0.0000 C   0  0
    7.1896    6.9799    0.0000 C   0  0
    6.4597    7.3970    0.0000 C   0  0
    5.7299    6.9799    0.0000 C   0  0
    5.0000    7.3970    0.0000 C   0  0
   20.1607   10.0791    0.0000 C   0  0
   19.4309    9.6610    0.0000 C   0  0
   18.7010    9.6610    0.0000 C   0  0
   17.9712   10.0791    0.0000 C   0  0
   17.2413    9.6610    0.0000 C   0  0
   16.5114    9.6610    0.0000 C   0  0
   15.7816   10.0791    0.0000 C   0  0
   15.0517    9.6610    0.0000 C   0  0
   14.3219    9.6610    0.0000 C   0  0
   13.5920   10.0791    0.0000 C   0  0
   12.8622    9.6610    0.0000 C   0  0
   12.1323    9.6610    0.0000 C   0  0
   11.4025   10.0791    0.0000 C   0  0
   10.6726    9.6610    0.0000 C   0  0
    9.9427    9.6610    0.0000 C   0  0
    9.2129   10.0791    0.0000 C   0  0
    8.4830    9.6610    0.0000 C   0  0
    7.7532    9.6610    0.0000 C   0  0
    7.0233   10.0791    0.0000 C   0  0
    6.2935    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011467

> <Synonyms>
LMGL03011467

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011467

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24155

> <Molecular_Formula>
C61H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6840    7.3863    0.0000 C   0  0
   20.9628    6.9711    0.0000 C   0  0  1  0  0  0
   20.2419    7.3863    0.0000 C   0  0
   19.5208    6.9711    0.0000 O   0  0
   18.7999    7.3863    0.0000 C   0  0
   18.7999    8.2196    0.0000 O   0  0
   20.5461    6.2502    0.0000 O   0  0
   19.8252    5.8335    0.0000 C   0  0
   19.8252    5.0000    0.0000 O   0  0
   19.1043    6.2502    0.0000 C   0  0
   18.0790    6.9711    0.0000 C   0  0
   21.6840    8.2189    0.0000 O   0  0
   22.2726    8.8077    0.0000 C   0  0
   22.2726    9.6402    0.0000 C   0  0
   22.9937    8.3913    0.0000 O   0  0
   18.3778    5.8335    0.0000 C   0  0
   17.6512    6.2502    0.0000 C   0  0
   16.9245    5.8335    0.0000 C   0  0
   16.1979    6.2502    0.0000 C   0  0
   15.4713    5.8335    0.0000 C   0  0
   14.7447    6.2502    0.0000 C   0  0
   14.0181    6.2502    0.0000 C   0  0
   13.2915    5.8335    0.0000 C   0  0
   12.5649    6.2502    0.0000 C   0  0
   11.8382    6.2502    0.0000 C   0  0
   11.1116    5.8335    0.0000 C   0  0
   10.3850    6.2502    0.0000 C   0  0
    9.6584    6.2502    0.0000 C   0  0
    8.9318    5.8335    0.0000 C   0  0
    8.2052    6.2502    0.0000 C   0  0
    7.4786    5.8335    0.0000 C   0  0
    6.7519    6.2502    0.0000 C   0  0
    6.0253    5.8335    0.0000 C   0  0
   17.3524    7.3863    0.0000 C   0  0
   16.6258    6.9711    0.0000 C   0  0
   15.8992    7.3863    0.0000 C   0  0
   15.1726    6.9711    0.0000 C   0  0
   14.4460    7.3863    0.0000 C   0  0
   13.7194    6.9711    0.0000 C   0  0
   12.9928    7.3863    0.0000 C   0  0
   12.2661    6.9711    0.0000 C   0  0
   11.5395    7.3863    0.0000 C   0  0
   10.8129    7.3863    0.0000 C   0  0
   10.0863    6.9711    0.0000 C   0  0
    9.3597    7.3863    0.0000 C   0  0
    8.6331    6.9711    0.0000 C   0  0
    7.9065    7.3863    0.0000 C   0  0
    7.1798    6.9711    0.0000 C   0  0
    6.4532    7.3863    0.0000 C   0  0
    5.7266    6.9711    0.0000 C   0  0
    5.0000    7.3863    0.0000 C   0  0
   21.5466   10.0565    0.0000 C   0  0
   20.8200    9.6403    0.0000 C   0  0
   20.0934   10.0565    0.0000 C   0  0
   19.3668    9.6403    0.0000 C   0  0
   18.6402   10.0565    0.0000 C   0  0
   17.9136    9.6403    0.0000 C   0  0
   17.1869    9.6403    0.0000 C   0  0
   16.4603   10.0565    0.0000 C   0  0
   15.7337    9.6403    0.0000 C   0  0
   15.0071    9.6403    0.0000 C   0  0
   14.2805   10.0565    0.0000 C   0  0
   13.5539    9.6403    0.0000 C   0  0
   12.8273    9.6403    0.0000 C   0  0
   12.1006   10.0565    0.0000 C   0  0
   11.3740    9.6403    0.0000 C   0  0
   10.6474   10.0565    0.0000 C   0  0
    9.9208    9.6403    0.0000 C   0  0
    9.1942   10.0565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011468

> <Synonyms>
LMGL03011468

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011468

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24156

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6838    7.3863    0.0000 C   0  0
   20.9626    6.9711    0.0000 C   0  0  1  0  0  0
   20.2417    7.3863    0.0000 C   0  0
   19.5206    6.9711    0.0000 O   0  0
   18.7997    7.3863    0.0000 C   0  0
   18.7997    8.2196    0.0000 O   0  0
   20.5459    6.2502    0.0000 O   0  0
   19.8250    5.8335    0.0000 C   0  0
   19.8250    5.0000    0.0000 O   0  0
   19.1041    6.2502    0.0000 C   0  0
   18.0788    6.9711    0.0000 C   0  0
   21.6838    8.2189    0.0000 O   0  0
   22.2724    8.8076    0.0000 C   0  0
   22.2724    9.6402    0.0000 C   0  0
   22.9935    8.3912    0.0000 O   0  0
   18.3776    5.8335    0.0000 C   0  0
   17.6510    6.2502    0.0000 C   0  0
   16.9244    5.8335    0.0000 C   0  0
   16.1978    6.2502    0.0000 C   0  0
   15.4712    5.8335    0.0000 C   0  0
   14.7446    6.2502    0.0000 C   0  0
   14.0180    5.8335    0.0000 C   0  0
   13.2914    6.2502    0.0000 C   0  0
   12.5648    5.8335    0.0000 C   0  0
   11.8382    5.8335    0.0000 C   0  0
   11.1116    6.2502    0.0000 C   0  0
   10.3849    5.8335    0.0000 C   0  0
    9.6583    5.8335    0.0000 C   0  0
    8.9317    6.2502    0.0000 C   0  0
    8.2051    5.8335    0.0000 C   0  0
    7.4785    6.2502    0.0000 C   0  0
    6.7519    5.8335    0.0000 C   0  0
    6.0253    6.2502    0.0000 C   0  0
   17.3523    7.3863    0.0000 C   0  0
   16.6257    6.9711    0.0000 C   0  0
   15.8991    7.3863    0.0000 C   0  0
   15.1725    6.9711    0.0000 C   0  0
   14.4459    7.3863    0.0000 C   0  0
   13.7193    6.9711    0.0000 C   0  0
   12.9927    7.3863    0.0000 C   0  0
   12.2660    6.9711    0.0000 C   0  0
   11.5394    7.3863    0.0000 C   0  0
   10.8128    7.3863    0.0000 C   0  0
   10.0862    6.9711    0.0000 C   0  0
    9.3596    7.3863    0.0000 C   0  0
    8.6330    7.3863    0.0000 C   0  0
    7.9064    6.9711    0.0000 C   0  0
    7.1798    7.3863    0.0000 C   0  0
    6.4532    6.9711    0.0000 C   0  0
    5.7266    7.3863    0.0000 C   0  0
    5.0000    6.9711    0.0000 C   0  0
   21.5464   10.0565    0.0000 C   0  0
   20.8198    9.6403    0.0000 C   0  0
   20.0932   10.0565    0.0000 C   0  0
   19.3666    9.6403    0.0000 C   0  0
   18.6400   10.0565    0.0000 C   0  0
   17.9134    9.6403    0.0000 C   0  0
   17.1868    9.6403    0.0000 C   0  0
   16.4602   10.0565    0.0000 C   0  0
   15.7336    9.6403    0.0000 C   0  0
   15.0070    9.6403    0.0000 C   0  0
   14.2804   10.0565    0.0000 C   0  0
   13.5538    9.6403    0.0000 C   0  0
   12.8271    9.6403    0.0000 C   0  0
   12.1005   10.0565    0.0000 C   0  0
   11.3739    9.6403    0.0000 C   0  0
   10.6473   10.0565    0.0000 C   0  0
    9.9207    9.6403    0.0000 C   0  0
    9.1941   10.0565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011469

> <Synonyms>
LMGL03011469

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011469

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24157

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9925    7.3916    0.0000 C   0  0
   20.2698    6.9755    0.0000 C   0  0  1  0  0  0
   19.5473    7.3916    0.0000 C   0  0
   18.8246    6.9755    0.0000 O   0  0
   18.1021    7.3916    0.0000 C   0  0
   18.1021    8.2267    0.0000 O   0  0
   19.8522    6.2529    0.0000 O   0  0
   19.1296    5.8353    0.0000 C   0  0
   19.1296    5.0000    0.0000 O   0  0
   18.4072    6.2529    0.0000 C   0  0
   17.3796    6.9755    0.0000 C   0  0
   20.9925    8.2260    0.0000 O   0  0
   21.5825    8.8161    0.0000 C   0  0
   21.5825    9.6505    0.0000 C   0  0
   22.3051    8.3987    0.0000 O   0  0
   17.6790    5.8353    0.0000 C   0  0
   16.9508    6.2529    0.0000 C   0  0
   16.2226    5.8353    0.0000 C   0  0
   15.4944    5.8353    0.0000 C   0  0
   14.7662    6.2529    0.0000 C   0  0
   14.0380    5.8353    0.0000 C   0  0
   13.3098    5.8353    0.0000 C   0  0
   12.5815    6.2529    0.0000 C   0  0
   11.8533    5.8353    0.0000 C   0  0
   11.1251    5.8353    0.0000 C   0  0
   10.3969    6.2529    0.0000 C   0  0
    9.6687    5.8353    0.0000 C   0  0
    8.9405    5.8353    0.0000 C   0  0
    8.2122    6.2529    0.0000 C   0  0
    7.4840    5.8353    0.0000 C   0  0
    6.7558    6.2529    0.0000 C   0  0
    6.0276    5.8353    0.0000 C   0  0
    5.2994    6.2529    0.0000 C   0  0
   16.6515    7.3916    0.0000 C   0  0
   15.9232    6.9755    0.0000 C   0  0
   15.1950    7.3916    0.0000 C   0  0
   14.4668    6.9755    0.0000 C   0  0
   13.7386    7.3916    0.0000 C   0  0
   13.0104    6.9755    0.0000 C   0  0
   12.2822    7.3916    0.0000 C   0  0
   11.5539    6.9755    0.0000 C   0  0
   10.8257    7.3916    0.0000 C   0  0
   10.0975    6.9755    0.0000 C   0  0
    9.3693    7.3916    0.0000 C   0  0
    8.6411    6.9755    0.0000 C   0  0
    7.9129    7.3916    0.0000 C   0  0
    7.1846    6.9755    0.0000 C   0  0
    6.4564    7.3916    0.0000 C   0  0
    5.7282    6.9755    0.0000 C   0  0
    5.0000    7.3916    0.0000 C   0  0
   20.8549   10.0677    0.0000 C   0  0
   20.1267    9.6506    0.0000 C   0  0
   19.3984   10.0677    0.0000 C   0  0
   18.6702   10.0677    0.0000 C   0  0
   17.9420    9.6506    0.0000 C   0  0
   17.2138   10.0677    0.0000 C   0  0
   16.4856   10.0677    0.0000 C   0  0
   15.7574    9.6506    0.0000 C   0  0
   15.0291   10.0677    0.0000 C   0  0
   14.3009   10.0677    0.0000 C   0  0
   13.5727    9.6506    0.0000 C   0  0
   12.8445   10.0677    0.0000 C   0  0
   12.1163   10.0677    0.0000 C   0  0
   11.3881    9.6506    0.0000 C   0  0
   10.6599   10.0677    0.0000 C   0  0
    9.9316    9.6506    0.0000 C   0  0
    9.2034   10.0677    0.0000 C   0  0
    8.4752    9.6506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011470

> <Synonyms>
LMGL03011470

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011470

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24158

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6841    7.3863    0.0000 C   0  0
   20.9629    6.9712    0.0000 C   0  0  1  0  0  0
   20.2421    7.3863    0.0000 C   0  0
   19.5209    6.9712    0.0000 O   0  0
   18.8000    7.3863    0.0000 C   0  0
   18.8000    8.2196    0.0000 O   0  0
   20.5463    6.2502    0.0000 O   0  0
   19.8253    5.8335    0.0000 C   0  0
   19.8253    5.0000    0.0000 O   0  0
   19.1044    6.2502    0.0000 C   0  0
   18.0791    6.9712    0.0000 C   0  0
   21.6841    8.2189    0.0000 O   0  0
   22.2728    8.8077    0.0000 C   0  0
   22.2728    9.6403    0.0000 C   0  0
   22.9939    8.3913    0.0000 O   0  0
   18.3779    5.8335    0.0000 C   0  0
   17.6513    6.2502    0.0000 C   0  0
   16.9247    5.8335    0.0000 C   0  0
   16.1980    6.2502    0.0000 C   0  0
   15.4714    5.8335    0.0000 C   0  0
   14.7448    6.2502    0.0000 C   0  0
   14.0182    6.2502    0.0000 C   0  0
   13.2915    5.8335    0.0000 C   0  0
   12.5649    6.2502    0.0000 C   0  0
   11.8383    6.2502    0.0000 C   0  0
   11.1117    5.8335    0.0000 C   0  0
   10.3851    6.2502    0.0000 C   0  0
    9.6584    6.2502    0.0000 C   0  0
    8.9318    5.8335    0.0000 C   0  0
    8.2052    6.2502    0.0000 C   0  0
    7.4786    5.8335    0.0000 C   0  0
    6.7520    6.2502    0.0000 C   0  0
    6.0253    5.8335    0.0000 C   0  0
   17.3526    7.3863    0.0000 C   0  0
   16.6259    6.9712    0.0000 C   0  0
   15.8993    7.3863    0.0000 C   0  0
   15.1727    6.9712    0.0000 C   0  0
   14.4461    7.3863    0.0000 C   0  0
   13.7194    6.9712    0.0000 C   0  0
   12.9928    7.3863    0.0000 C   0  0
   12.2662    6.9712    0.0000 C   0  0
   11.5396    7.3863    0.0000 C   0  0
   10.8130    6.9712    0.0000 C   0  0
   10.0863    7.3863    0.0000 C   0  0
    9.3597    6.9712    0.0000 C   0  0
    8.6331    7.3863    0.0000 C   0  0
    7.9065    6.9712    0.0000 C   0  0
    7.1799    7.3863    0.0000 C   0  0
    6.4532    6.9712    0.0000 C   0  0
    5.7266    7.3863    0.0000 C   0  0
    5.0000    6.9712    0.0000 C   0  0
   21.5468   10.0566    0.0000 C   0  0
   20.8201    9.6404    0.0000 C   0  0
   20.0935   10.0566    0.0000 C   0  0
   19.3669   10.0566    0.0000 C   0  0
   18.6403    9.6404    0.0000 C   0  0
   17.9137   10.0566    0.0000 C   0  0
   17.1870   10.0566    0.0000 C   0  0
   16.4604    9.6404    0.0000 C   0  0
   15.7338   10.0566    0.0000 C   0  0
   15.0072   10.0566    0.0000 C   0  0
   14.2806    9.6404    0.0000 C   0  0
   13.5539   10.0566    0.0000 C   0  0
   12.8273   10.0566    0.0000 C   0  0
   12.1007    9.6404    0.0000 C   0  0
   11.3741   10.0566    0.0000 C   0  0
   10.6475    9.6404    0.0000 C   0  0
    9.9208   10.0566    0.0000 C   0  0
    9.1942    9.6404    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011471

> <Synonyms>
LMGL03011471

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011471

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24159

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6839    7.3863    0.0000 C   0  0
   20.9627    6.9711    0.0000 C   0  0  1  0  0  0
   20.2419    7.3863    0.0000 C   0  0
   19.5207    6.9711    0.0000 O   0  0
   18.7999    7.3863    0.0000 C   0  0
   18.7999    8.2196    0.0000 O   0  0
   20.5460    6.2502    0.0000 O   0  0
   19.8251    5.8335    0.0000 C   0  0
   19.8251    5.0000    0.0000 O   0  0
   19.1042    6.2502    0.0000 C   0  0
   18.0789    6.9711    0.0000 C   0  0
   21.6839    8.2189    0.0000 O   0  0
   22.2726    8.8076    0.0000 C   0  0
   22.2726    9.6402    0.0000 C   0  0
   22.9936    8.3913    0.0000 O   0  0
   18.3777    5.8335    0.0000 C   0  0
   17.6511    6.2502    0.0000 C   0  0
   16.9245    5.8335    0.0000 C   0  0
   16.1979    6.2502    0.0000 C   0  0
   15.4713    5.8335    0.0000 C   0  0
   14.7447    6.2502    0.0000 C   0  0
   14.0181    5.8335    0.0000 C   0  0
   13.2914    6.2502    0.0000 C   0  0
   12.5648    5.8335    0.0000 C   0  0
   11.8382    5.8335    0.0000 C   0  0
   11.1116    6.2502    0.0000 C   0  0
   10.3850    5.8335    0.0000 C   0  0
    9.6584    5.8335    0.0000 C   0  0
    8.9318    6.2502    0.0000 C   0  0
    8.2052    5.8335    0.0000 C   0  0
    7.4786    6.2502    0.0000 C   0  0
    6.7519    5.8335    0.0000 C   0  0
    6.0253    6.2502    0.0000 C   0  0
   17.3524    7.3863    0.0000 C   0  0
   16.6258    6.9711    0.0000 C   0  0
   15.8992    7.3863    0.0000 C   0  0
   15.1726    6.9711    0.0000 C   0  0
   14.4459    7.3863    0.0000 C   0  0
   13.7193    6.9711    0.0000 C   0  0
   12.9927    7.3863    0.0000 C   0  0
   12.2661    6.9711    0.0000 C   0  0
   11.5395    7.3863    0.0000 C   0  0
   10.8129    7.3863    0.0000 C   0  0
   10.0863    6.9711    0.0000 C   0  0
    9.3597    7.3863    0.0000 C   0  0
    8.6331    6.9711    0.0000 C   0  0
    7.9064    7.3863    0.0000 C   0  0
    7.1798    6.9711    0.0000 C   0  0
    6.4532    7.3863    0.0000 C   0  0
    5.7266    6.9711    0.0000 C   0  0
    5.0000    7.3863    0.0000 C   0  0
   21.5465   10.0565    0.0000 C   0  0
   20.8199    9.6403    0.0000 C   0  0
   20.0933   10.0565    0.0000 C   0  0
   19.3667   10.0565    0.0000 C   0  0
   18.6401    9.6403    0.0000 C   0  0
   17.9135   10.0565    0.0000 C   0  0
   17.1869   10.0565    0.0000 C   0  0
   16.4603    9.6403    0.0000 C   0  0
   15.7337   10.0565    0.0000 C   0  0
   15.0070   10.0565    0.0000 C   0  0
   14.2804    9.6403    0.0000 C   0  0
   13.5538   10.0565    0.0000 C   0  0
   12.8272   10.0565    0.0000 C   0  0
   12.1006    9.6403    0.0000 C   0  0
   11.3740   10.0565    0.0000 C   0  0
   10.6474    9.6403    0.0000 C   0  0
    9.9208   10.0565    0.0000 C   0  0
    9.1942    9.6403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011472

> <Synonyms>
LMGL03011472

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011472

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24160

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8240    7.4115    0.0000 C   0  0
   20.0952    6.9920    0.0000 C   0  0  1  0  0  0
   19.3667    7.4115    0.0000 C   0  0
   18.6379    6.9920    0.0000 O   0  0
   17.9095    7.4115    0.0000 C   0  0
   17.9095    8.2536    0.0000 O   0  0
   19.6741    6.2634    0.0000 O   0  0
   18.9455    5.8423    0.0000 C   0  0
   18.9455    5.0000    0.0000 O   0  0
   18.2170    6.2634    0.0000 C   0  0
   17.1809    6.9920    0.0000 C   0  0
   20.8240    8.2529    0.0000 O   0  0
   21.4188    8.8479    0.0000 C   0  0
   21.4188    9.6892    0.0000 C   0  0
   22.1475    8.4271    0.0000 O   0  0
   17.4829    5.8423    0.0000 C   0  0
   16.7486    6.2634    0.0000 C   0  0
   16.0143    5.8423    0.0000 C   0  0
   15.2800    5.8423    0.0000 C   0  0
   14.5457    6.2634    0.0000 C   0  0
   13.8114    5.8423    0.0000 C   0  0
   13.0771    5.8423    0.0000 C   0  0
   12.3429    6.2634    0.0000 C   0  0
   11.6086    5.8423    0.0000 C   0  0
   10.8743    5.8423    0.0000 C   0  0
   10.1400    6.2634    0.0000 C   0  0
    9.4057    5.8423    0.0000 C   0  0
    8.6714    5.8423    0.0000 C   0  0
    7.9371    6.2634    0.0000 C   0  0
    7.2029    5.8423    0.0000 C   0  0
    6.4686    5.8423    0.0000 C   0  0
    5.7343    6.2634    0.0000 C   0  0
    5.0000    5.8423    0.0000 C   0  0
   16.4467    7.4115    0.0000 C   0  0
   15.7124    6.9920    0.0000 C   0  0
   14.9781    7.4115    0.0000 C   0  0
   14.2438    6.9920    0.0000 C   0  0
   13.5096    7.4115    0.0000 C   0  0
   12.7753    6.9920    0.0000 C   0  0
   12.0410    7.4115    0.0000 C   0  0
   11.3067    7.4115    0.0000 C   0  0
   10.5724    6.9920    0.0000 C   0  0
    9.8381    7.4115    0.0000 C   0  0
    9.1038    7.4115    0.0000 C   0  0
    8.3696    6.9920    0.0000 C   0  0
    7.6353    7.4115    0.0000 C   0  0
    6.9010    6.9920    0.0000 C   0  0
    6.1667    7.4115    0.0000 C   0  0
    5.4324    6.9920    0.0000 C   0  0
   20.6852   10.1099    0.0000 C   0  0
   19.9509    9.6893    0.0000 C   0  0
   19.2166   10.1099    0.0000 C   0  0
   18.4823   10.1099    0.0000 C   0  0
   17.7480    9.6893    0.0000 C   0  0
   17.0137   10.1099    0.0000 C   0  0
   16.2794   10.1099    0.0000 C   0  0
   15.5452    9.6893    0.0000 C   0  0
   14.8109   10.1099    0.0000 C   0  0
   14.0766   10.1099    0.0000 C   0  0
   13.3423    9.6893    0.0000 C   0  0
   12.6080   10.1099    0.0000 C   0  0
   11.8737   10.1099    0.0000 C   0  0
   11.1394    9.6893    0.0000 C   0  0
   10.4052   10.1099    0.0000 C   0  0
    9.6709   10.1099    0.0000 C   0  0
    8.9366    9.6893    0.0000 C   0  0
    8.2023   10.1099    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011473

> <Synonyms>
LMGL03011473

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011473

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24161

> <Molecular_Formula>
C61H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.70504

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8237    7.4115    0.0000 C   0  0
   20.0950    6.9919    0.0000 C   0  0  1  0  0  0
   19.3665    7.4115    0.0000 C   0  0
   18.6377    6.9919    0.0000 O   0  0
   17.9093    7.4115    0.0000 C   0  0
   17.9093    8.2536    0.0000 O   0  0
   19.6739    6.2634    0.0000 O   0  0
   18.9453    5.8423    0.0000 C   0  0
   18.9453    5.0000    0.0000 O   0  0
   18.2169    6.2634    0.0000 C   0  0
   17.1807    6.9919    0.0000 C   0  0
   20.8237    8.2528    0.0000 O   0  0
   21.4186    8.8478    0.0000 C   0  0
   21.4186    9.6892    0.0000 C   0  0
   22.1473    8.4270    0.0000 O   0  0
   17.4827    5.8423    0.0000 C   0  0
   16.7484    6.2634    0.0000 C   0  0
   16.0141    5.8423    0.0000 C   0  0
   15.2799    5.8423    0.0000 C   0  0
   14.5456    6.2634    0.0000 C   0  0
   13.8113    5.8423    0.0000 C   0  0
   13.0770    5.8423    0.0000 C   0  0
   12.3428    6.2634    0.0000 C   0  0
   11.6085    5.8423    0.0000 C   0  0
   10.8742    5.8423    0.0000 C   0  0
   10.1399    6.2634    0.0000 C   0  0
    9.4057    5.8423    0.0000 C   0  0
    8.6714    5.8423    0.0000 C   0  0
    7.9371    6.2634    0.0000 C   0  0
    7.2028    5.8423    0.0000 C   0  0
    6.4686    6.2634    0.0000 C   0  0
    5.7343    5.8423    0.0000 C   0  0
    5.0000    6.2634    0.0000 C   0  0
   16.4465    7.4115    0.0000 C   0  0
   15.7123    6.9919    0.0000 C   0  0
   14.9780    7.4115    0.0000 C   0  0
   14.2437    6.9919    0.0000 C   0  0
   13.5094    7.4115    0.0000 C   0  0
   12.7752    6.9919    0.0000 C   0  0
   12.0409    7.4115    0.0000 C   0  0
   11.3066    7.4115    0.0000 C   0  0
   10.5723    6.9919    0.0000 C   0  0
    9.8381    7.4115    0.0000 C   0  0
    9.1038    7.4115    0.0000 C   0  0
    8.3695    6.9919    0.0000 C   0  0
    7.6352    7.4115    0.0000 C   0  0
    6.9010    7.4115    0.0000 C   0  0
    6.1667    6.9919    0.0000 C   0  0
    5.4324    7.4115    0.0000 C   0  0
   20.6849   10.1098    0.0000 C   0  0
   19.9507    9.6893    0.0000 C   0  0
   19.2164   10.1098    0.0000 C   0  0
   18.4821   10.1098    0.0000 C   0  0
   17.7478    9.6893    0.0000 C   0  0
   17.0136   10.1098    0.0000 C   0  0
   16.2793   10.1098    0.0000 C   0  0
   15.5450    9.6893    0.0000 C   0  0
   14.8107   10.1098    0.0000 C   0  0
   14.0765   10.1098    0.0000 C   0  0
   13.3422    9.6893    0.0000 C   0  0
   12.6079   10.1098    0.0000 C   0  0
   11.8736   10.1098    0.0000 C   0  0
   11.1394    9.6893    0.0000 C   0  0
   10.4051   10.1098    0.0000 C   0  0
    9.6708   10.1098    0.0000 C   0  0
    8.9365    9.6893    0.0000 C   0  0
    8.2023   10.1098    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011474

> <Synonyms>
LMGL03011474

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011474

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24162

> <Molecular_Formula>
C61H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.70504

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.9925    7.3916    0.0000 C   0  0
   20.2697    6.9755    0.0000 C   0  0  1  0  0  0
   19.5473    7.3916    0.0000 C   0  0
   18.8245    6.9755    0.0000 O   0  0
   18.1021    7.3916    0.0000 C   0  0
   18.1021    8.2267    0.0000 O   0  0
   19.8521    6.2529    0.0000 O   0  0
   19.1295    5.8353    0.0000 C   0  0
   19.1295    5.0000    0.0000 O   0  0
   18.4071    6.2529    0.0000 C   0  0
   17.3795    6.9755    0.0000 C   0  0
   20.9925    8.2260    0.0000 O   0  0
   21.5824    8.8160    0.0000 C   0  0
   21.5824    9.6504    0.0000 C   0  0
   22.3051    8.3987    0.0000 O   0  0
   17.6790    5.8353    0.0000 C   0  0
   16.9508    6.2529    0.0000 C   0  0
   16.2226    5.8353    0.0000 C   0  0
   15.4944    6.2529    0.0000 C   0  0
   14.7661    5.8353    0.0000 C   0  0
   14.0379    6.2529    0.0000 C   0  0
   13.3097    6.2529    0.0000 C   0  0
   12.5815    5.8353    0.0000 C   0  0
   11.8533    6.2529    0.0000 C   0  0
   11.1251    6.2529    0.0000 C   0  0
   10.3969    5.8353    0.0000 C   0  0
    9.6687    6.2529    0.0000 C   0  0
    8.9404    6.2529    0.0000 C   0  0
    8.2122    5.8353    0.0000 C   0  0
    7.4840    6.2529    0.0000 C   0  0
    6.7558    5.8353    0.0000 C   0  0
    6.0276    6.2529    0.0000 C   0  0
    5.2994    5.8353    0.0000 C   0  0
   16.6514    7.3916    0.0000 C   0  0
   15.9232    6.9755    0.0000 C   0  0
   15.1950    7.3916    0.0000 C   0  0
   14.4668    6.9755    0.0000 C   0  0
   13.7385    7.3916    0.0000 C   0  0
   13.0103    6.9755    0.0000 C   0  0
   12.2821    7.3916    0.0000 C   0  0
   11.5539    6.9755    0.0000 C   0  0
   10.8257    7.3916    0.0000 C   0  0
   10.0975    6.9755    0.0000 C   0  0
    9.3693    7.3916    0.0000 C   0  0
    8.6411    6.9755    0.0000 C   0  0
    7.9128    7.3916    0.0000 C   0  0
    7.1846    6.9755    0.0000 C   0  0
    6.4564    7.3916    0.0000 C   0  0
    5.7282    6.9755    0.0000 C   0  0
    5.0000    7.3916    0.0000 C   0  0
   20.8548   10.0677    0.0000 C   0  0
   20.1266    9.6505    0.0000 C   0  0
   19.3984   10.0677    0.0000 C   0  0
   18.6702   10.0677    0.0000 C   0  0
   17.9420    9.6505    0.0000 C   0  0
   17.2137   10.0677    0.0000 C   0  0
   16.4855   10.0677    0.0000 C   0  0
   15.7573    9.6505    0.0000 C   0  0
   15.0291   10.0677    0.0000 C   0  0
   14.3009   10.0677    0.0000 C   0  0
   13.5727    9.6505    0.0000 C   0  0
   12.8445   10.0677    0.0000 C   0  0
   12.1163   10.0677    0.0000 C   0  0
   11.3880    9.6505    0.0000 C   0  0
   10.6598   10.0677    0.0000 C   0  0
    9.9316   10.0677    0.0000 C   0  0
    9.2034    9.6505    0.0000 C   0  0
    8.4752   10.0677    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011475

> <Synonyms>
LMGL03011475

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011475

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24163

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6840    7.3863    0.0000 C   0  0
   20.9629    6.9712    0.0000 C   0  0  1  0  0  0
   20.2420    7.3863    0.0000 C   0  0
   19.5208    6.9712    0.0000 O   0  0
   18.8000    7.3863    0.0000 C   0  0
   18.8000    8.2196    0.0000 O   0  0
   20.5462    6.2502    0.0000 O   0  0
   19.8252    5.8335    0.0000 C   0  0
   19.8252    5.0000    0.0000 O   0  0
   19.1044    6.2502    0.0000 C   0  0
   18.0790    6.9712    0.0000 C   0  0
   21.6840    8.2189    0.0000 O   0  0
   22.2727    8.8077    0.0000 C   0  0
   22.2727    9.6403    0.0000 C   0  0
   22.9938    8.3913    0.0000 O   0  0
   18.3778    5.8335    0.0000 C   0  0
   17.6512    6.2502    0.0000 C   0  0
   16.9246    5.8335    0.0000 C   0  0
   16.1980    6.2502    0.0000 C   0  0
   15.4714    5.8335    0.0000 C   0  0
   14.7447    6.2502    0.0000 C   0  0
   14.0181    5.8335    0.0000 C   0  0
   13.2915    6.2502    0.0000 C   0  0
   12.5649    5.8335    0.0000 C   0  0
   11.8383    5.8335    0.0000 C   0  0
   11.1117    6.2502    0.0000 C   0  0
   10.3850    5.8335    0.0000 C   0  0
    9.6584    5.8335    0.0000 C   0  0
    8.9318    6.2502    0.0000 C   0  0
    8.2052    5.8335    0.0000 C   0  0
    7.4786    6.2502    0.0000 C   0  0
    6.7520    5.8335    0.0000 C   0  0
    6.0253    6.2502    0.0000 C   0  0
   17.3525    7.3863    0.0000 C   0  0
   16.6259    6.9712    0.0000 C   0  0
   15.8993    7.3863    0.0000 C   0  0
   15.1726    6.9712    0.0000 C   0  0
   14.4460    7.3863    0.0000 C   0  0
   13.7194    6.9712    0.0000 C   0  0
   12.9928    7.3863    0.0000 C   0  0
   12.2662    6.9712    0.0000 C   0  0
   11.5396    7.3863    0.0000 C   0  0
   10.8129    6.9712    0.0000 C   0  0
   10.0863    7.3863    0.0000 C   0  0
    9.3597    6.9712    0.0000 C   0  0
    8.6331    7.3863    0.0000 C   0  0
    7.9065    6.9712    0.0000 C   0  0
    7.1799    7.3863    0.0000 C   0  0
    6.4532    6.9712    0.0000 C   0  0
    5.7266    7.3863    0.0000 C   0  0
    5.0000    6.9712    0.0000 C   0  0
   21.5467   10.0566    0.0000 C   0  0
   20.8201    9.6404    0.0000 C   0  0
   20.0935   10.0566    0.0000 C   0  0
   19.3668   10.0566    0.0000 C   0  0
   18.6402    9.6404    0.0000 C   0  0
   17.9136   10.0566    0.0000 C   0  0
   17.1870   10.0566    0.0000 C   0  0
   16.4604    9.6404    0.0000 C   0  0
   15.7338   10.0566    0.0000 C   0  0
   15.0071   10.0566    0.0000 C   0  0
   14.2805    9.6404    0.0000 C   0  0
   13.5539   10.0566    0.0000 C   0  0
   12.8273   10.0566    0.0000 C   0  0
   12.1007    9.6404    0.0000 C   0  0
   11.3741   10.0566    0.0000 C   0  0
   10.6474   10.0566    0.0000 C   0  0
    9.9208    9.6404    0.0000 C   0  0
    9.1942   10.0566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011476

> <Synonyms>
LMGL03011476

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011476

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24164

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.6838    7.3863    0.0000 C   0  0
   20.9627    6.9711    0.0000 C   0  0  1  0  0  0
   20.2418    7.3863    0.0000 C   0  0
   19.5207    6.9711    0.0000 O   0  0
   18.7998    7.3863    0.0000 C   0  0
   18.7998    8.2196    0.0000 O   0  0
   20.5460    6.2502    0.0000 O   0  0
   19.8250    5.8335    0.0000 C   0  0
   19.8250    5.0000    0.0000 O   0  0
   19.1042    6.2502    0.0000 C   0  0
   18.0788    6.9711    0.0000 C   0  0
   21.6838    8.2189    0.0000 O   0  0
   22.2725    8.8076    0.0000 C   0  0
   22.2725    9.6402    0.0000 C   0  0
   22.9935    8.3912    0.0000 O   0  0
   18.3777    5.8335    0.0000 C   0  0
   17.6511    6.2502    0.0000 C   0  0
   16.9244    5.8335    0.0000 C   0  0
   16.1978    6.2502    0.0000 C   0  0
   15.4712    5.8335    0.0000 C   0  0
   14.7446    6.2502    0.0000 C   0  0
   14.0180    5.8335    0.0000 C   0  0
   13.2914    6.2502    0.0000 C   0  0
   12.5648    5.8335    0.0000 C   0  0
   11.8382    5.8335    0.0000 C   0  0
   11.1116    6.2502    0.0000 C   0  0
   10.3850    5.8335    0.0000 C   0  0
    9.6584    6.2502    0.0000 C   0  0
    8.9318    5.8335    0.0000 C   0  0
    8.2051    6.2502    0.0000 C   0  0
    7.4785    5.8335    0.0000 C   0  0
    6.7519    6.2502    0.0000 C   0  0
    6.0253    5.8335    0.0000 C   0  0
   17.3523    7.3863    0.0000 C   0  0
   16.6257    6.9711    0.0000 C   0  0
   15.8991    7.3863    0.0000 C   0  0
   15.1725    6.9711    0.0000 C   0  0
   14.4459    7.3863    0.0000 C   0  0
   13.7193    6.9711    0.0000 C   0  0
   12.9927    7.3863    0.0000 C   0  0
   12.2661    6.9711    0.0000 C   0  0
   11.5395    7.3863    0.0000 C   0  0
   10.8129    7.3863    0.0000 C   0  0
   10.0863    6.9711    0.0000 C   0  0
    9.3596    7.3863    0.0000 C   0  0
    8.6330    6.9711    0.0000 C   0  0
    7.9064    7.3863    0.0000 C   0  0
    7.1798    6.9711    0.0000 C   0  0
    6.4532    7.3863    0.0000 C   0  0
    5.7266    6.9711    0.0000 C   0  0
    5.0000    7.3863    0.0000 C   0  0
   21.5465   10.0565    0.0000 C   0  0
   20.8199    9.6403    0.0000 C   0  0
   20.0933   10.0565    0.0000 C   0  0
   19.3667   10.0565    0.0000 C   0  0
   18.6400    9.6403    0.0000 C   0  0
   17.9134   10.0565    0.0000 C   0  0
   17.1868   10.0565    0.0000 C   0  0
   16.4602    9.6403    0.0000 C   0  0
   15.7336   10.0565    0.0000 C   0  0
   15.0070   10.0565    0.0000 C   0  0
   14.2804    9.6403    0.0000 C   0  0
   13.5538   10.0565    0.0000 C   0  0
   12.8272   10.0565    0.0000 C   0  0
   12.1006    9.6403    0.0000 C   0  0
   11.3740   10.0565    0.0000 C   0  0
   10.6474   10.0565    0.0000 C   0  0
    9.9208    9.6403    0.0000 C   0  0
    9.1941   10.0565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011477

> <Synonyms>
LMGL03011477

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011477

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24165

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.1647    7.3542    0.0000 C   0  0
   20.4532    6.9446    0.0000 C   0  0  1  0  0  0
   19.7421    7.3542    0.0000 C   0  0
   19.0306    6.9446    0.0000 O   0  0
   18.3195    7.3542    0.0000 C   0  0
   18.3195    8.1763    0.0000 O   0  0
   20.0421    6.2334    0.0000 O   0  0
   19.3309    5.8223    0.0000 C   0  0
   19.3309    5.0000    0.0000 O   0  0
   18.6197    6.2334    0.0000 C   0  0
   17.6082    6.9446    0.0000 C   0  0
   21.1647    8.1756    0.0000 O   0  0
   21.7454    8.7564    0.0000 C   0  0
   21.7454    9.5778    0.0000 C   0  0
   22.4568    8.3456    0.0000 O   0  0
   17.9030    5.8223    0.0000 C   0  0
   17.1862    6.2334    0.0000 C   0  0
   16.4693    5.8223    0.0000 C   0  0
   15.7525    6.2334    0.0000 C   0  0
   15.0357    5.8223    0.0000 C   0  0
   14.3188    6.2334    0.0000 C   0  0
   13.6020    5.8223    0.0000 C   0  0
   12.8852    6.2334    0.0000 C   0  0
   12.1683    5.8223    0.0000 C   0  0
   11.4515    6.2334    0.0000 C   0  0
   10.7347    5.8223    0.0000 C   0  0
   10.0178    6.2334    0.0000 C   0  0
    9.3010    5.8223    0.0000 C   0  0
    8.5842    6.2334    0.0000 C   0  0
    7.8673    5.8223    0.0000 C   0  0
    7.1505    6.2334    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7168    6.2334    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8915    7.3542    0.0000 C   0  0
   16.1746    6.9446    0.0000 C   0  0
   15.4578    7.3542    0.0000 C   0  0
   14.7410    6.9446    0.0000 C   0  0
   14.0241    7.3542    0.0000 C   0  0
   13.3073    6.9446    0.0000 C   0  0
   12.5905    7.3542    0.0000 C   0  0
   11.8736    6.9446    0.0000 C   0  0
   11.1568    7.3542    0.0000 C   0  0
   10.4400    6.9446    0.0000 C   0  0
    9.7231    7.3542    0.0000 C   0  0
    9.0063    6.9446    0.0000 C   0  0
    8.2895    7.3542    0.0000 C   0  0
    7.5726    6.9446    0.0000 C   0  0
    6.8558    7.3542    0.0000 C   0  0
    6.1390    6.9446    0.0000 C   0  0
   21.0292    9.9885    0.0000 C   0  0
   20.3123    9.5779    0.0000 C   0  0
   19.5955    9.9885    0.0000 C   0  0
   18.8787    9.5779    0.0000 C   0  0
   18.1618    9.9885    0.0000 C   0  0
   17.4450    9.5779    0.0000 C   0  0
   16.7282    9.9885    0.0000 C   0  0
   16.0113    9.5779    0.0000 C   0  0
   15.2945    9.9885    0.0000 C   0  0
   14.5777    9.5779    0.0000 C   0  0
   13.8609    9.9885    0.0000 C   0  0
   13.1440    9.5779    0.0000 C   0  0
   12.4272    9.9885    0.0000 C   0  0
   11.7104    9.5779    0.0000 C   0  0
   10.9935    9.9885    0.0000 C   0  0
   10.2767    9.5779    0.0000 C   0  0
    9.5599    9.9885    0.0000 C   0  0
    8.8430    9.5779    0.0000 C   0  0
    8.1262    9.9885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011478

> <Synonyms>
LMGL03011478

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011478

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24166

> <Molecular_Formula>
C63H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.92414

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6311    7.3821    0.0000 C   0  0
   19.9112    6.9677    0.0000 C   0  0  1  0  0  0
   19.1916    7.3821    0.0000 C   0  0
   18.4717    6.9677    0.0000 O   0  0
   17.7521    7.3821    0.0000 C   0  0
   17.7521    8.2139    0.0000 O   0  0
   19.4952    6.2480    0.0000 O   0  0
   18.7755    5.8320    0.0000 C   0  0
   18.7755    5.0000    0.0000 O   0  0
   18.0559    6.2480    0.0000 C   0  0
   17.0324    6.9677    0.0000 C   0  0
   20.6311    8.2132    0.0000 O   0  0
   21.2187    8.8010    0.0000 C   0  0
   21.2187    9.6321    0.0000 C   0  0
   21.9385    8.3853    0.0000 O   0  0
   17.3307    5.8320    0.0000 C   0  0
   16.6054    6.2480    0.0000 C   0  0
   15.8800    5.8320    0.0000 C   0  0
   15.1547    5.8320    0.0000 C   0  0
   14.4294    6.2480    0.0000 C   0  0
   13.7040    5.8320    0.0000 C   0  0
   12.9787    5.8320    0.0000 C   0  0
   12.2534    6.2480    0.0000 C   0  0
   11.5280    5.8320    0.0000 C   0  0
   10.8027    5.8320    0.0000 C   0  0
   10.0774    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6267    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    5.8320    0.0000 C   0  0
    5.7253    6.2480    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3072    7.3821    0.0000 C   0  0
   15.5818    6.9677    0.0000 C   0  0
   14.8565    7.3821    0.0000 C   0  0
   14.1312    6.9677    0.0000 C   0  0
   13.4058    7.3821    0.0000 C   0  0
   12.6805    6.9677    0.0000 C   0  0
   11.9552    7.3821    0.0000 C   0  0
   11.2298    7.3821    0.0000 C   0  0
   10.5045    6.9677    0.0000 C   0  0
    9.7792    7.3821    0.0000 C   0  0
    9.0538    6.9677    0.0000 C   0  0
    8.3285    7.3821    0.0000 C   0  0
    7.6031    6.9677    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1525    6.9677    0.0000 C   0  0
    5.4271    7.3821    0.0000 C   0  0
   20.4940   10.0476    0.0000 C   0  0
   19.7686    9.6322    0.0000 C   0  0
   19.0433   10.0476    0.0000 C   0  0
   18.3180    9.6322    0.0000 C   0  0
   17.5926   10.0476    0.0000 C   0  0
   16.8673    9.6322    0.0000 C   0  0
   16.1420   10.0476    0.0000 C   0  0
   15.4166    9.6322    0.0000 C   0  0
   14.6913   10.0476    0.0000 C   0  0
   13.9660    9.6322    0.0000 C   0  0
   13.2406   10.0476    0.0000 C   0  0
   12.5153    9.6322    0.0000 C   0  0
   11.7899   10.0476    0.0000 C   0  0
   11.0646    9.6322    0.0000 C   0  0
   10.3393   10.0476    0.0000 C   0  0
    9.6139    9.6322    0.0000 C   0  0
    8.8886   10.0476    0.0000 C   0  0
    8.1633    9.6322    0.0000 C   0  0
    7.4379   10.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011479

> <Synonyms>
LMGL03011479

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011479

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24167

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6309    7.3821    0.0000 C   0  0
   19.9110    6.9676    0.0000 C   0  0  1  0  0  0
   19.1914    7.3821    0.0000 C   0  0
   18.4715    6.9676    0.0000 O   0  0
   17.7519    7.3821    0.0000 C   0  0
   17.7519    8.2139    0.0000 O   0  0
   19.4950    6.2480    0.0000 O   0  0
   18.7754    5.8320    0.0000 C   0  0
   18.7754    5.0000    0.0000 O   0  0
   18.0558    6.2480    0.0000 C   0  0
   17.0323    6.9676    0.0000 C   0  0
   20.6309    8.2132    0.0000 O   0  0
   21.2185    8.8009    0.0000 C   0  0
   21.2185    9.6320    0.0000 C   0  0
   21.9383    8.3853    0.0000 O   0  0
   17.3305    5.8320    0.0000 C   0  0
   16.6052    6.2480    0.0000 C   0  0
   15.8799    5.8320    0.0000 C   0  0
   15.1546    5.8320    0.0000 C   0  0
   14.4292    6.2480    0.0000 C   0  0
   13.7039    5.8320    0.0000 C   0  0
   12.9786    5.8320    0.0000 C   0  0
   12.2533    6.2480    0.0000 C   0  0
   11.5279    5.8320    0.0000 C   0  0
   10.8026    5.8320    0.0000 C   0  0
   10.0773    6.2480    0.0000 C   0  0
    9.3520    5.8320    0.0000 C   0  0
    8.6266    5.8320    0.0000 C   0  0
    7.9013    6.2480    0.0000 C   0  0
    7.1760    5.8320    0.0000 C   0  0
    6.4507    6.2480    0.0000 C   0  0
    5.7253    5.8320    0.0000 C   0  0
    5.0000    6.2480    0.0000 C   0  0
   16.3070    7.3821    0.0000 C   0  0
   15.5817    6.9676    0.0000 C   0  0
   14.8564    7.3821    0.0000 C   0  0
   14.1310    6.9676    0.0000 C   0  0
   13.4057    7.3821    0.0000 C   0  0
   12.6804    6.9676    0.0000 C   0  0
   11.9551    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5044    6.9676    0.0000 C   0  0
    9.7791    7.3821    0.0000 C   0  0
    9.0538    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    6.9676    0.0000 C   0  0
    6.1525    7.3821    0.0000 C   0  0
    5.4271    6.9676    0.0000 C   0  0
   20.4938   10.0476    0.0000 C   0  0
   19.7684    9.6321    0.0000 C   0  0
   19.0431   10.0476    0.0000 C   0  0
   18.3178    9.6321    0.0000 C   0  0
   17.5925   10.0476    0.0000 C   0  0
   16.8671    9.6321    0.0000 C   0  0
   16.1418   10.0476    0.0000 C   0  0
   15.4165    9.6321    0.0000 C   0  0
   14.6912   10.0476    0.0000 C   0  0
   13.9658    9.6321    0.0000 C   0  0
   13.2405   10.0476    0.0000 C   0  0
   12.5152    9.6321    0.0000 C   0  0
   11.7899   10.0476    0.0000 C   0  0
   11.0645    9.6321    0.0000 C   0  0
   10.3392   10.0476    0.0000 C   0  0
    9.6139    9.6321    0.0000 C   0  0
    8.8886   10.0476    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011480

> <Synonyms>
LMGL03011480

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011480

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24168

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6307    7.3821    0.0000 C   0  0
   19.9108    6.9676    0.0000 C   0  0  1  0  0  0
   19.1912    7.3821    0.0000 C   0  0
   18.4713    6.9676    0.0000 O   0  0
   17.7518    7.3821    0.0000 C   0  0
   17.7518    8.2139    0.0000 O   0  0
   19.4948    6.2479    0.0000 O   0  0
   18.7752    5.8320    0.0000 C   0  0
   18.7752    5.0000    0.0000 O   0  0
   18.0556    6.2479    0.0000 C   0  0
   17.0321    6.9676    0.0000 C   0  0
   20.6307    8.2132    0.0000 O   0  0
   21.2183    8.8009    0.0000 C   0  0
   21.2183    9.6320    0.0000 C   0  0
   21.9381    8.3852    0.0000 O   0  0
   17.3304    5.8320    0.0000 C   0  0
   16.6051    6.2479    0.0000 C   0  0
   15.8797    5.8320    0.0000 C   0  0
   15.1544    6.2479    0.0000 C   0  0
   14.4291    5.8320    0.0000 C   0  0
   13.7038    6.2479    0.0000 C   0  0
   12.9785    6.2479    0.0000 C   0  0
   12.2532    5.8320    0.0000 C   0  0
   11.5278    6.2479    0.0000 C   0  0
   10.8025    6.2479    0.0000 C   0  0
   10.0772    5.8320    0.0000 C   0  0
    9.3519    6.2479    0.0000 C   0  0
    8.6266    6.2479    0.0000 C   0  0
    7.9013    5.8320    0.0000 C   0  0
    7.1759    6.2479    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2479    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   16.3069    7.3821    0.0000 C   0  0
   15.5816    6.9676    0.0000 C   0  0
   14.8562    7.3821    0.0000 C   0  0
   14.1309    6.9676    0.0000 C   0  0
   13.4056    7.3821    0.0000 C   0  0
   12.6803    6.9676    0.0000 C   0  0
   11.9550    7.3821    0.0000 C   0  0
   11.2297    7.3821    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3821    0.0000 C   0  0
    9.0537    7.3821    0.0000 C   0  0
    8.3284    6.9676    0.0000 C   0  0
    7.6031    7.3821    0.0000 C   0  0
    6.8778    7.3821    0.0000 C   0  0
    6.1524    6.9676    0.0000 C   0  0
    5.4271    7.3821    0.0000 C   0  0
   20.4936   10.0475    0.0000 C   0  0
   19.7682    9.6321    0.0000 C   0  0
   19.0429   10.0475    0.0000 C   0  0
   18.3176    9.6321    0.0000 C   0  0
   17.5923   10.0475    0.0000 C   0  0
   16.8670    9.6321    0.0000 C   0  0
   16.1417   10.0475    0.0000 C   0  0
   15.4163    9.6321    0.0000 C   0  0
   14.6910   10.0475    0.0000 C   0  0
   13.9657    9.6321    0.0000 C   0  0
   13.2404   10.0475    0.0000 C   0  0
   12.5151    9.6321    0.0000 C   0  0
   11.7898   10.0475    0.0000 C   0  0
   11.0645    9.6321    0.0000 C   0  0
   10.3391   10.0475    0.0000 C   0  0
    9.6138    9.6321    0.0000 C   0  0
    8.8885   10.0475    0.0000 C   0  0
    8.1632    9.6321    0.0000 C   0  0
    7.4379   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011481

> <Synonyms>
LMGL03011481

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011481

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24169

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8036    7.3633    0.0000 C   0  0
   20.0893    6.9521    0.0000 C   0  0  1  0  0  0
   19.3754    7.3633    0.0000 C   0  0
   18.6612    6.9521    0.0000 O   0  0
   17.9473    7.3633    0.0000 C   0  0
   17.9473    8.1886    0.0000 O   0  0
   19.6767    6.2381    0.0000 O   0  0
   18.9627    5.8255    0.0000 C   0  0
   18.9627    5.0000    0.0000 O   0  0
   18.2487    6.2381    0.0000 C   0  0
   17.2333    6.9521    0.0000 C   0  0
   20.8036    8.1879    0.0000 O   0  0
   21.3865    8.7710    0.0000 C   0  0
   21.3865    9.5955    0.0000 C   0  0
   22.1007    8.3586    0.0000 O   0  0
   17.5292    5.8255    0.0000 C   0  0
   16.8096    6.2381    0.0000 C   0  0
   16.0900    5.8255    0.0000 C   0  0
   15.3704    6.2381    0.0000 C   0  0
   14.6508    5.8255    0.0000 C   0  0
   13.9312    6.2381    0.0000 C   0  0
   13.2116    5.8255    0.0000 C   0  0
   12.4919    6.2381    0.0000 C   0  0
   11.7723    5.8255    0.0000 C   0  0
   11.0527    5.8255    0.0000 C   0  0
   10.3331    6.2381    0.0000 C   0  0
    9.6135    5.8255    0.0000 C   0  0
    8.8939    5.8255    0.0000 C   0  0
    8.1743    6.2381    0.0000 C   0  0
    7.4547    5.8255    0.0000 C   0  0
    6.7351    6.2381    0.0000 C   0  0
    6.0155    5.8255    0.0000 C   0  0
    5.2958    6.2381    0.0000 C   0  0
   16.5138    7.3633    0.0000 C   0  0
   15.7942    6.9521    0.0000 C   0  0
   15.0746    7.3633    0.0000 C   0  0
   14.3549    6.9521    0.0000 C   0  0
   13.6353    7.3633    0.0000 C   0  0
   12.9157    6.9521    0.0000 C   0  0
   12.1961    7.3633    0.0000 C   0  0
   11.4765    6.9521    0.0000 C   0  0
   10.7569    7.3633    0.0000 C   0  0
   10.0373    6.9521    0.0000 C   0  0
    9.3177    7.3633    0.0000 C   0  0
    8.5981    6.9521    0.0000 C   0  0
    7.8784    7.3633    0.0000 C   0  0
    7.1588    6.9521    0.0000 C   0  0
    6.4392    7.3633    0.0000 C   0  0
    5.7196    6.9521    0.0000 C   0  0
    5.0000    7.3633    0.0000 C   0  0
   20.6675   10.0078    0.0000 C   0  0
   19.9479    9.5956    0.0000 C   0  0
   19.2283   10.0078    0.0000 C   0  0
   18.5087    9.5956    0.0000 C   0  0
   17.7891   10.0078    0.0000 C   0  0
   17.0695    9.5956    0.0000 C   0  0
   16.3499   10.0078    0.0000 C   0  0
   15.6303    9.5956    0.0000 C   0  0
   14.9106   10.0078    0.0000 C   0  0
   14.1910    9.5956    0.0000 C   0  0
   13.4714   10.0078    0.0000 C   0  0
   12.7518    9.5956    0.0000 C   0  0
   12.0322   10.0078    0.0000 C   0  0
   11.3126    9.5956    0.0000 C   0  0
   10.5930   10.0078    0.0000 C   0  0
    9.8734    9.5956    0.0000 C   0  0
    9.1538   10.0078    0.0000 C   0  0
    8.4341    9.5956    0.0000 C   0  0
    7.7145   10.0078    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011482

> <Synonyms>
LMGL03011482

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011482

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24170

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.4907    7.3587    0.0000 C   0  0
   20.7779    6.9483    0.0000 C   0  0  1  0  0  0
   20.0654    7.3587    0.0000 C   0  0
   19.3526    6.9483    0.0000 O   0  0
   18.6400    7.3587    0.0000 C   0  0
   18.6400    8.1823    0.0000 O   0  0
   20.3660    6.2357    0.0000 O   0  0
   19.6534    5.8238    0.0000 C   0  0
   19.6534    5.0000    0.0000 O   0  0
   18.9409    6.2357    0.0000 C   0  0
   17.9274    6.9483    0.0000 C   0  0
   21.4907    8.1816    0.0000 O   0  0
   22.0725    8.7635    0.0000 C   0  0
   22.0725    9.5865    0.0000 C   0  0
   22.7852    8.3520    0.0000 O   0  0
   18.2228    5.8238    0.0000 C   0  0
   17.5046    6.2357    0.0000 C   0  0
   16.7864    5.8238    0.0000 C   0  0
   16.0682    6.2357    0.0000 C   0  0
   15.3500    5.8238    0.0000 C   0  0
   14.6318    6.2357    0.0000 C   0  0
   13.9136    5.8238    0.0000 C   0  0
   13.1954    6.2357    0.0000 C   0  0
   12.4772    5.8238    0.0000 C   0  0
   11.7590    5.8238    0.0000 C   0  0
   11.0408    6.2357    0.0000 C   0  0
   10.3226    5.8238    0.0000 C   0  0
    9.6044    6.2357    0.0000 C   0  0
    8.8862    5.8238    0.0000 C   0  0
    8.1680    6.2357    0.0000 C   0  0
    7.4498    5.8238    0.0000 C   0  0
    6.7317    6.2357    0.0000 C   0  0
    6.0135    5.8238    0.0000 C   0  0
   17.2093    7.3587    0.0000 C   0  0
   16.4911    6.9483    0.0000 C   0  0
   15.7729    7.3587    0.0000 C   0  0
   15.0548    6.9483    0.0000 C   0  0
   14.3366    7.3587    0.0000 C   0  0
   13.6184    6.9483    0.0000 C   0  0
   12.9002    7.3587    0.0000 C   0  0
   12.1820    6.9483    0.0000 C   0  0
   11.4638    7.3587    0.0000 C   0  0
   10.7456    6.9483    0.0000 C   0  0
   10.0274    7.3587    0.0000 C   0  0
    9.3092    6.9483    0.0000 C   0  0
    8.5910    7.3587    0.0000 C   0  0
    7.8728    6.9483    0.0000 C   0  0
    7.1546    7.3587    0.0000 C   0  0
    6.4364    6.9483    0.0000 C   0  0
    5.7182    7.3587    0.0000 C   0  0
    5.0000    6.9483    0.0000 C   0  0
   21.3549    9.9979    0.0000 C   0  0
   20.6367    9.5866    0.0000 C   0  0
   19.9185    9.9979    0.0000 C   0  0
   19.2003    9.5866    0.0000 C   0  0
   18.4821    9.9979    0.0000 C   0  0
   17.7639    9.5866    0.0000 C   0  0
   17.0458    9.9979    0.0000 C   0  0
   16.3276    9.5866    0.0000 C   0  0
   15.6094    9.9979    0.0000 C   0  0
   14.8912    9.5866    0.0000 C   0  0
   14.1730    9.9979    0.0000 C   0  0
   13.4548    9.5866    0.0000 C   0  0
   12.7366    9.9979    0.0000 C   0  0
   12.0184    9.5866    0.0000 C   0  0
   11.3002    9.9979    0.0000 C   0  0
   10.5820    9.5866    0.0000 C   0  0
    9.8638    9.9979    0.0000 C   0  0
    9.1456    9.5866    0.0000 C   0  0
    8.4274    9.9979    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011483

> <Synonyms>
LMGL03011483

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011483

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24171

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9128    7.3586    0.0000 C   0  0
   21.2001    6.9482    0.0000 C   0  0  1  0  0  0
   20.4876    7.3586    0.0000 C   0  0
   19.7748    6.9482    0.0000 O   0  0
   19.0623    7.3586    0.0000 C   0  0
   19.0623    8.1822    0.0000 O   0  0
   20.7882    6.2356    0.0000 O   0  0
   20.0756    5.8238    0.0000 C   0  0
   20.0756    5.0000    0.0000 O   0  0
   19.3632    6.2356    0.0000 C   0  0
   18.3497    6.9482    0.0000 C   0  0
   21.9128    8.1815    0.0000 O   0  0
   22.4946    8.7634    0.0000 C   0  0
   22.4946    9.5863    0.0000 C   0  0
   23.2073    8.3518    0.0000 O   0  0
   18.6451    5.8238    0.0000 C   0  0
   17.9269    6.2356    0.0000 C   0  0
   17.2088    5.8238    0.0000 C   0  0
   16.4906    6.2356    0.0000 C   0  0
   15.7724    5.8238    0.0000 C   0  0
   15.0543    6.2356    0.0000 C   0  0
   14.3361    5.8238    0.0000 C   0  0
   13.6180    6.2356    0.0000 C   0  0
   12.8998    5.8238    0.0000 C   0  0
   12.1816    6.2356    0.0000 C   0  0
   11.4635    5.8238    0.0000 C   0  0
   10.7453    6.2356    0.0000 C   0  0
   10.0271    5.8238    0.0000 C   0  0
    9.3090    6.2356    0.0000 C   0  0
    8.5908    5.8238    0.0000 C   0  0
    7.8727    6.2356    0.0000 C   0  0
    7.1545    5.8238    0.0000 C   0  0
    6.4363    6.2356    0.0000 C   0  0
    5.7182    5.8238    0.0000 C   0  0
    5.0000    6.2356    0.0000 C   0  0
   17.6317    7.3586    0.0000 C   0  0
   16.9135    6.9482    0.0000 C   0  0
   16.1954    7.3586    0.0000 C   0  0
   15.4772    6.9482    0.0000 C   0  0
   14.7590    7.3586    0.0000 C   0  0
   14.0409    6.9482    0.0000 C   0  0
   13.3227    7.3586    0.0000 C   0  0
   12.6045    7.3586    0.0000 C   0  0
   11.8864    6.9482    0.0000 C   0  0
   11.1682    7.3586    0.0000 C   0  0
   10.4501    6.9482    0.0000 C   0  0
    9.7319    7.3586    0.0000 C   0  0
    9.0137    6.9482    0.0000 C   0  0
    8.2956    7.3586    0.0000 C   0  0
    7.5774    6.9482    0.0000 C   0  0
   21.7771    9.9977    0.0000 C   0  0
   21.0589    9.5864    0.0000 C   0  0
   20.3408    9.9977    0.0000 C   0  0
   19.6226    9.5864    0.0000 C   0  0
   18.9044    9.9977    0.0000 C   0  0
   18.1863    9.5864    0.0000 C   0  0
   17.4681    9.9977    0.0000 C   0  0
   16.7499    9.5864    0.0000 C   0  0
   16.0318    9.9977    0.0000 C   0  0
   15.3136    9.5864    0.0000 C   0  0
   14.5955    9.9977    0.0000 C   0  0
   13.8773    9.5864    0.0000 C   0  0
   13.1591    9.9977    0.0000 C   0  0
   12.4410    9.5864    0.0000 C   0  0
   11.7228    9.9977    0.0000 C   0  0
   11.0046    9.5864    0.0000 C   0  0
   10.2865    9.9977    0.0000 C   0  0
    9.5683    9.5864    0.0000 C   0  0
    8.8501    9.9977    0.0000 C   0  0
    8.1320    9.5864    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011484

> <Synonyms>
LMGL03011484

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011484

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24172

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2265    7.3632    0.0000 C   0  0
   20.5124    6.9521    0.0000 C   0  0  1  0  0  0
   19.7985    7.3632    0.0000 C   0  0
   19.0843    6.9521    0.0000 O   0  0
   18.3704    7.3632    0.0000 C   0  0
   18.3704    8.1884    0.0000 O   0  0
   20.0997    6.2381    0.0000 O   0  0
   19.3857    5.8254    0.0000 C   0  0
   19.3857    5.0000    0.0000 O   0  0
   18.6719    6.2381    0.0000 C   0  0
   17.6564    6.9521    0.0000 C   0  0
   21.2265    8.1877    0.0000 O   0  0
   21.8095    8.7708    0.0000 C   0  0
   21.8095    9.5953    0.0000 C   0  0
   22.5236    8.3584    0.0000 O   0  0
   17.9524    5.8254    0.0000 C   0  0
   17.2328    6.2381    0.0000 C   0  0
   16.5132    5.8254    0.0000 C   0  0
   15.7936    6.2381    0.0000 C   0  0
   15.0741    5.8254    0.0000 C   0  0
   14.3545    6.2381    0.0000 C   0  0
   13.6349    5.8254    0.0000 C   0  0
   12.9153    6.2381    0.0000 C   0  0
   12.1958    5.8254    0.0000 C   0  0
   11.4762    6.2381    0.0000 C   0  0
   10.7566    5.8254    0.0000 C   0  0
   10.0370    6.2381    0.0000 C   0  0
    9.3175    5.8254    0.0000 C   0  0
    8.5979    6.2381    0.0000 C   0  0
    7.8783    5.8254    0.0000 C   0  0
    7.1587    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9370    7.3632    0.0000 C   0  0
   16.2174    6.9521    0.0000 C   0  0
   15.4978    7.3632    0.0000 C   0  0
   14.7782    6.9521    0.0000 C   0  0
   14.0587    7.3632    0.0000 C   0  0
   13.3391    6.9521    0.0000 C   0  0
   12.6195    7.3632    0.0000 C   0  0
   11.8999    7.3632    0.0000 C   0  0
   11.1804    6.9521    0.0000 C   0  0
   10.4608    7.3632    0.0000 C   0  0
    9.7412    7.3632    0.0000 C   0  0
    9.0216    6.9521    0.0000 C   0  0
    8.3021    7.3632    0.0000 C   0  0
    7.5825    6.9521    0.0000 C   0  0
    6.8629    7.3632    0.0000 C   0  0
   21.0905   10.0076    0.0000 C   0  0
   20.3710    9.5954    0.0000 C   0  0
   19.6514   10.0076    0.0000 C   0  0
   18.9318    9.5954    0.0000 C   0  0
   18.2122   10.0076    0.0000 C   0  0
   17.4926    9.5954    0.0000 C   0  0
   16.7731   10.0076    0.0000 C   0  0
   16.0535    9.5954    0.0000 C   0  0
   15.3339   10.0076    0.0000 C   0  0
   14.6143    9.5954    0.0000 C   0  0
   13.8948   10.0076    0.0000 C   0  0
   13.1752    9.5954    0.0000 C   0  0
   12.4556   10.0076    0.0000 C   0  0
   11.7360    9.5954    0.0000 C   0  0
   11.0165   10.0076    0.0000 C   0  0
   10.2969    9.5954    0.0000 C   0  0
    9.5773   10.0076    0.0000 C   0  0
    8.8577    9.5954    0.0000 C   0  0
    8.1382   10.0076    0.0000 C   0  0
    7.4186    9.5954    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011485

> <Synonyms>
LMGL03011485

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011485

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24173

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5979    7.3771    0.0000 C   0  0
   19.8796    6.9635    0.0000 C   0  0  1  0  0  0
   19.1615    7.3771    0.0000 C   0  0
   18.4431    6.9635    0.0000 O   0  0
   17.7251    7.3771    0.0000 C   0  0
   17.7251    8.2071    0.0000 O   0  0
   19.4645    6.2453    0.0000 O   0  0
   18.7463    5.8303    0.0000 C   0  0
   18.7463    5.0000    0.0000 O   0  0
   18.0283    6.2453    0.0000 C   0  0
   17.0069    6.9635    0.0000 C   0  0
   20.5979    8.2064    0.0000 O   0  0
   21.1843    8.7929    0.0000 C   0  0
   21.1843    9.6223    0.0000 C   0  0
   21.9026    8.3781    0.0000 O   0  0
   17.3046    5.8303    0.0000 C   0  0
   16.5808    6.2453    0.0000 C   0  0
   15.8570    5.8303    0.0000 C   0  0
   15.1332    5.8303    0.0000 C   0  0
   14.4094    6.2453    0.0000 C   0  0
   13.6856    5.8303    0.0000 C   0  0
   12.9618    5.8303    0.0000 C   0  0
   12.2380    6.2453    0.0000 C   0  0
   11.5142    5.8303    0.0000 C   0  0
   10.7904    5.8303    0.0000 C   0  0
   10.0666    6.2453    0.0000 C   0  0
    9.3428    5.8303    0.0000 C   0  0
    8.6190    5.8303    0.0000 C   0  0
    7.8952    6.2453    0.0000 C   0  0
    7.1714    5.8303    0.0000 C   0  0
    6.4476    5.8303    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8303    0.0000 C   0  0
   16.2832    7.3771    0.0000 C   0  0
   15.5594    6.9635    0.0000 C   0  0
   14.8356    7.3771    0.0000 C   0  0
   14.1118    6.9635    0.0000 C   0  0
   13.3880    7.3771    0.0000 C   0  0
   12.6642    6.9635    0.0000 C   0  0
   11.9404    7.3771    0.0000 C   0  0
   11.2166    6.9635    0.0000 C   0  0
   10.4928    7.3771    0.0000 C   0  0
    9.7690    6.9635    0.0000 C   0  0
    9.0452    7.3771    0.0000 C   0  0
    8.3214    6.9635    0.0000 C   0  0
    7.5976    7.3771    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3771    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4611   10.0369    0.0000 C   0  0
   19.7373    9.6224    0.0000 C   0  0
   19.0135   10.0369    0.0000 C   0  0
   18.2897    9.6224    0.0000 C   0  0
   17.5659   10.0369    0.0000 C   0  0
   16.8421    9.6224    0.0000 C   0  0
   16.1183   10.0369    0.0000 C   0  0
   15.3945    9.6224    0.0000 C   0  0
   14.6707   10.0369    0.0000 C   0  0
   13.9469    9.6224    0.0000 C   0  0
   13.2231   10.0369    0.0000 C   0  0
   12.4994    9.6224    0.0000 C   0  0
   11.7756   10.0369    0.0000 C   0  0
   11.0518    9.6224    0.0000 C   0  0
   10.3280   10.0369    0.0000 C   0  0
    9.6042    9.6224    0.0000 C   0  0
    8.8804   10.0369    0.0000 C   0  0
    8.1566    9.6224    0.0000 C   0  0
    7.4328   10.0369    0.0000 C   0  0
    6.7090    9.6224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011486

> <Synonyms>
LMGL03011486

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011486

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24174

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5977    7.3770    0.0000 C   0  0
   19.8794    6.9635    0.0000 C   0  0  1  0  0  0
   19.1613    7.3770    0.0000 C   0  0
   18.4430    6.9635    0.0000 O   0  0
   17.7249    7.3770    0.0000 C   0  0
   17.7249    8.2071    0.0000 O   0  0
   19.4643    6.2453    0.0000 O   0  0
   18.7461    5.8302    0.0000 C   0  0
   18.7461    5.0000    0.0000 O   0  0
   18.0281    6.2453    0.0000 C   0  0
   17.0067    6.9635    0.0000 C   0  0
   20.5977    8.2064    0.0000 O   0  0
   21.1841    8.7929    0.0000 C   0  0
   21.1841    9.6222    0.0000 C   0  0
   21.9024    8.3781    0.0000 O   0  0
   17.3044    5.8302    0.0000 C   0  0
   16.5806    6.2453    0.0000 C   0  0
   15.8568    5.8302    0.0000 C   0  0
   15.1330    5.8302    0.0000 C   0  0
   14.4092    6.2453    0.0000 C   0  0
   13.6855    5.8302    0.0000 C   0  0
   12.9617    5.8302    0.0000 C   0  0
   12.2379    6.2453    0.0000 C   0  0
   11.5141    5.8302    0.0000 C   0  0
   10.7903    5.8302    0.0000 C   0  0
   10.0665    6.2453    0.0000 C   0  0
    9.3427    5.8302    0.0000 C   0  0
    8.6189    5.8302    0.0000 C   0  0
    7.8952    6.2453    0.0000 C   0  0
    7.1714    5.8302    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2831    7.3770    0.0000 C   0  0
   15.5593    6.9635    0.0000 C   0  0
   14.8355    7.3770    0.0000 C   0  0
   14.1117    6.9635    0.0000 C   0  0
   13.3879    7.3770    0.0000 C   0  0
   12.6641    6.9635    0.0000 C   0  0
   11.9403    7.3770    0.0000 C   0  0
   11.2165    7.3770    0.0000 C   0  0
   10.4927    6.9635    0.0000 C   0  0
    9.7690    7.3770    0.0000 C   0  0
    9.0452    6.9635    0.0000 C   0  0
    8.3214    7.3770    0.0000 C   0  0
    7.5976    6.9635    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
    6.1500    6.9635    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4609   10.0369    0.0000 C   0  0
   19.7371    9.6223    0.0000 C   0  0
   19.0133   10.0369    0.0000 C   0  0
   18.2896    9.6223    0.0000 C   0  0
   17.5658   10.0369    0.0000 C   0  0
   16.8420    9.6223    0.0000 C   0  0
   16.1182   10.0369    0.0000 C   0  0
   15.3944    9.6223    0.0000 C   0  0
   14.6706   10.0369    0.0000 C   0  0
   13.9468    9.6223    0.0000 C   0  0
   13.2230   10.0369    0.0000 C   0  0
   12.4993    9.6223    0.0000 C   0  0
   11.7755   10.0369    0.0000 C   0  0
   11.0517    9.6223    0.0000 C   0  0
   10.3279   10.0369    0.0000 C   0  0
    9.6041    9.6223    0.0000 C   0  0
    8.8803   10.0369    0.0000 C   0  0
    8.1565    9.6223    0.0000 C   0  0
    7.4327   10.0369    0.0000 C   0  0
    6.7089    9.6223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011487

> <Synonyms>
LMGL03011487

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011487

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24175

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5975    7.3770    0.0000 C   0  0
   19.8792    6.9635    0.0000 C   0  0  1  0  0  0
   19.1611    7.3770    0.0000 C   0  0
   18.4428    6.9635    0.0000 O   0  0
   17.7247    7.3770    0.0000 C   0  0
   17.7247    8.2070    0.0000 O   0  0
   19.4641    6.2453    0.0000 O   0  0
   18.7460    5.8302    0.0000 C   0  0
   18.7460    5.0000    0.0000 O   0  0
   18.0279    6.2453    0.0000 C   0  0
   17.0066    6.9635    0.0000 C   0  0
   20.5975    8.2063    0.0000 O   0  0
   21.1839    8.7928    0.0000 C   0  0
   21.1839    9.6221    0.0000 C   0  0
   21.9021    8.3780    0.0000 O   0  0
   17.3042    5.8302    0.0000 C   0  0
   16.5805    6.2453    0.0000 C   0  0
   15.8567    5.8302    0.0000 C   0  0
   15.1329    6.2453    0.0000 C   0  0
   14.4091    5.8302    0.0000 C   0  0
   13.6853    6.2453    0.0000 C   0  0
   12.9616    6.2453    0.0000 C   0  0
   12.2378    5.8302    0.0000 C   0  0
   11.5140    6.2453    0.0000 C   0  0
   10.7902    6.2453    0.0000 C   0  0
   10.0665    5.8302    0.0000 C   0  0
    9.3427    6.2453    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4476    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2829    7.3770    0.0000 C   0  0
   15.5591    6.9635    0.0000 C   0  0
   14.8354    7.3770    0.0000 C   0  0
   14.1116    6.9635    0.0000 C   0  0
   13.3878    7.3770    0.0000 C   0  0
   12.6640    6.9635    0.0000 C   0  0
   11.9402    7.3770    0.0000 C   0  0
   11.2165    7.3770    0.0000 C   0  0
   10.4927    6.9635    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3213    6.9635    0.0000 C   0  0
    7.5976    7.3770    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4607   10.0368    0.0000 C   0  0
   19.7369    9.6222    0.0000 C   0  0
   19.0132   10.0368    0.0000 C   0  0
   18.2894    9.6222    0.0000 C   0  0
   17.5656   10.0368    0.0000 C   0  0
   16.8418    9.6222    0.0000 C   0  0
   16.1180   10.0368    0.0000 C   0  0
   15.3943    9.6222    0.0000 C   0  0
   14.6705   10.0368    0.0000 C   0  0
   13.9467    9.6222    0.0000 C   0  0
   13.2229   10.0368    0.0000 C   0  0
   12.4992    9.6222    0.0000 C   0  0
   11.7754   10.0368    0.0000 C   0  0
   11.0516    9.6222    0.0000 C   0  0
   10.3278   10.0368    0.0000 C   0  0
    9.6040    9.6222    0.0000 C   0  0
    8.8803   10.0368    0.0000 C   0  0
    8.1565    9.6222    0.0000 C   0  0
    7.4327   10.0368    0.0000 C   0  0
    6.7089    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011488

> <Synonyms>
LMGL03011488

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011488

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24176

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5973    7.3770    0.0000 C   0  0
   19.8790    6.9634    0.0000 C   0  0  1  0  0  0
   19.1609    7.3770    0.0000 C   0  0
   18.4426    6.9634    0.0000 O   0  0
   17.7246    7.3770    0.0000 C   0  0
   17.7246    8.2070    0.0000 O   0  0
   19.4639    6.2453    0.0000 O   0  0
   18.7458    5.8302    0.0000 C   0  0
   18.7458    5.0000    0.0000 O   0  0
   18.0277    6.2453    0.0000 C   0  0
   17.0064    6.9634    0.0000 C   0  0
   20.5973    8.2063    0.0000 O   0  0
   21.1837    8.7928    0.0000 C   0  0
   21.1837    9.6221    0.0000 C   0  0
   21.9019    8.3780    0.0000 O   0  0
   17.3041    5.8302    0.0000 C   0  0
   16.5803    6.2453    0.0000 C   0  0
   15.8565    5.8302    0.0000 C   0  0
   15.1328    6.2453    0.0000 C   0  0
   14.4090    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9615    5.8302    0.0000 C   0  0
   12.2377    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7902    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4475    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2828    7.3770    0.0000 C   0  0
   15.5590    6.9634    0.0000 C   0  0
   14.8352    7.3770    0.0000 C   0  0
   14.1115    6.9634    0.0000 C   0  0
   13.3877    7.3770    0.0000 C   0  0
   12.6639    6.9634    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2164    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7688    7.3770    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5975    7.3770    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
    6.1500    6.9634    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4605   10.0367    0.0000 C   0  0
   19.7367    9.6222    0.0000 C   0  0
   19.0130   10.0367    0.0000 C   0  0
   18.2892    9.6222    0.0000 C   0  0
   17.5654   10.0367    0.0000 C   0  0
   16.8417    9.6222    0.0000 C   0  0
   16.1179   10.0367    0.0000 C   0  0
   15.3941    9.6222    0.0000 C   0  0
   14.6704   10.0367    0.0000 C   0  0
   13.9466    9.6222    0.0000 C   0  0
   13.2228   10.0367    0.0000 C   0  0
   12.4991    9.6222    0.0000 C   0  0
   11.7753   10.0367    0.0000 C   0  0
   11.0515    9.6222    0.0000 C   0  0
   10.3277   10.0367    0.0000 C   0  0
    9.6040    9.6222    0.0000 C   0  0
    8.8802   10.0367    0.0000 C   0  0
    8.1564    9.6222    0.0000 C   0  0
    7.4327   10.0367    0.0000 C   0  0
    6.7089    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011489

> <Synonyms>
LMGL03011489

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011489

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24177

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.7724    7.3587    0.0000 C   0  0
   20.0596    6.9483    0.0000 C   0  0  1  0  0  0
   19.3470    7.3587    0.0000 C   0  0
   18.6342    6.9483    0.0000 O   0  0
   17.9217    7.3587    0.0000 C   0  0
   17.9217    8.1823    0.0000 O   0  0
   19.6477    6.2357    0.0000 O   0  0
   18.9351    5.8238    0.0000 C   0  0
   18.9351    5.0000    0.0000 O   0  0
   18.2226    6.2357    0.0000 C   0  0
   17.2091    6.9483    0.0000 C   0  0
   20.7724    8.1816    0.0000 O   0  0
   21.3542    8.7635    0.0000 C   0  0
   21.3542    9.5864    0.0000 C   0  0
   22.0669    8.3520    0.0000 O   0  0
   17.5045    5.8238    0.0000 C   0  0
   16.7863    6.2357    0.0000 C   0  0
   16.0681    5.8238    0.0000 C   0  0
   15.3499    6.2357    0.0000 C   0  0
   14.6317    5.8238    0.0000 C   0  0
   13.9135    6.2357    0.0000 C   0  0
   13.1953    5.8238    0.0000 C   0  0
   12.4772    6.2357    0.0000 C   0  0
   11.7590    5.8238    0.0000 C   0  0
   11.0408    5.8238    0.0000 C   0  0
   10.3226    6.2357    0.0000 C   0  0
    9.6044    5.8238    0.0000 C   0  0
    8.8862    6.2357    0.0000 C   0  0
    8.1680    5.8238    0.0000 C   0  0
    7.4498    6.2357    0.0000 C   0  0
    6.7316    5.8238    0.0000 C   0  0
    6.0134    6.2357    0.0000 C   0  0
    5.2953    5.8238    0.0000 C   0  0
   16.4910    7.3587    0.0000 C   0  0
   15.7729    6.9483    0.0000 C   0  0
   15.0547    7.3587    0.0000 C   0  0
   14.3365    6.9483    0.0000 C   0  0
   13.6183    7.3587    0.0000 C   0  0
   12.9001    6.9483    0.0000 C   0  0
   12.1819    7.3587    0.0000 C   0  0
   11.4637    6.9483    0.0000 C   0  0
   10.7455    7.3587    0.0000 C   0  0
   10.0273    6.9483    0.0000 C   0  0
    9.3091    7.3587    0.0000 C   0  0
    8.5910    6.9483    0.0000 C   0  0
    7.8728    7.3587    0.0000 C   0  0
    7.1546    6.9483    0.0000 C   0  0
    6.4364    7.3587    0.0000 C   0  0
    5.7182    6.9483    0.0000 C   0  0
    5.0000    7.3587    0.0000 C   0  0
   20.6366    9.9979    0.0000 C   0  0
   19.9184    9.5865    0.0000 C   0  0
   19.2002    9.9979    0.0000 C   0  0
   18.4820    9.5865    0.0000 C   0  0
   17.7638    9.9979    0.0000 C   0  0
   17.0456    9.5865    0.0000 C   0  0
   16.3275    9.9979    0.0000 C   0  0
   15.6093    9.5865    0.0000 C   0  0
   14.8911    9.9979    0.0000 C   0  0
   14.1729    9.5865    0.0000 C   0  0
   13.4547    9.9979    0.0000 C   0  0
   12.7365    9.5865    0.0000 C   0  0
   12.0183    9.9979    0.0000 C   0  0
   11.3001    9.5865    0.0000 C   0  0
   10.5819    9.9979    0.0000 C   0  0
    9.8637    9.5865    0.0000 C   0  0
    9.1456    9.9979    0.0000 C   0  0
    8.4274    9.5865    0.0000 C   0  0
    7.7092    9.9979    0.0000 C   0  0
    6.9910    9.5865    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011490

> <Synonyms>
LMGL03011490

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011490

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24178

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.4591    7.3542    0.0000 C   0  0
   20.7477    6.9446    0.0000 C   0  0  1  0  0  0
   20.0365    7.3542    0.0000 C   0  0
   19.3251    6.9446    0.0000 O   0  0
   18.6139    7.3542    0.0000 C   0  0
   18.6139    8.1762    0.0000 O   0  0
   20.3366    6.2333    0.0000 O   0  0
   19.6253    5.8223    0.0000 C   0  0
   19.6253    5.0000    0.0000 O   0  0
   18.9142    6.2333    0.0000 C   0  0
   17.9027    6.9446    0.0000 C   0  0
   21.4591    8.1755    0.0000 O   0  0
   22.0398    8.7563    0.0000 C   0  0
   22.0398    9.5777    0.0000 C   0  0
   22.7512    8.3456    0.0000 O   0  0
   18.1975    5.8223    0.0000 C   0  0
   17.4807    6.2333    0.0000 C   0  0
   16.7638    5.8223    0.0000 C   0  0
   16.0470    6.2333    0.0000 C   0  0
   15.3302    5.8223    0.0000 C   0  0
   14.6134    6.2333    0.0000 C   0  0
   13.8965    5.8223    0.0000 C   0  0
   13.1797    6.2333    0.0000 C   0  0
   12.4629    5.8223    0.0000 C   0  0
   11.7461    6.2333    0.0000 C   0  0
   11.0293    5.8223    0.0000 C   0  0
   10.3124    6.2333    0.0000 C   0  0
    9.5956    5.8223    0.0000 C   0  0
    8.8788    6.2333    0.0000 C   0  0
    8.1620    5.8223    0.0000 C   0  0
    7.4452    6.2333    0.0000 C   0  0
    6.7283    5.8223    0.0000 C   0  0
    6.0115    6.2333    0.0000 C   0  0
   17.1860    7.3542    0.0000 C   0  0
   16.4691    6.9446    0.0000 C   0  0
   15.7523    7.3542    0.0000 C   0  0
   15.0355    6.9446    0.0000 C   0  0
   14.3187    7.3542    0.0000 C   0  0
   13.6019    6.9446    0.0000 C   0  0
   12.8850    7.3542    0.0000 C   0  0
   12.1682    6.9446    0.0000 C   0  0
   11.4514    7.3542    0.0000 C   0  0
   10.7346    6.9446    0.0000 C   0  0
   10.0177    7.3542    0.0000 C   0  0
    9.3009    6.9446    0.0000 C   0  0
    8.5841    7.3542    0.0000 C   0  0
    7.8673    6.9446    0.0000 C   0  0
    7.1505    7.3542    0.0000 C   0  0
    6.4336    6.9446    0.0000 C   0  0
    5.7168    7.3542    0.0000 C   0  0
    5.0000    6.9446    0.0000 C   0  0
   21.3236    9.9884    0.0000 C   0  0
   20.6068    9.5778    0.0000 C   0  0
   19.8900    9.9884    0.0000 C   0  0
   19.1731    9.5778    0.0000 C   0  0
   18.4563    9.9884    0.0000 C   0  0
   17.7395    9.5778    0.0000 C   0  0
   17.0227    9.9884    0.0000 C   0  0
   16.3059    9.5778    0.0000 C   0  0
   15.5890    9.9884    0.0000 C   0  0
   14.8722    9.5778    0.0000 C   0  0
   14.1554    9.9884    0.0000 C   0  0
   13.4386    9.5778    0.0000 C   0  0
   12.7218    9.9884    0.0000 C   0  0
   12.0049    9.5778    0.0000 C   0  0
   11.2881    9.9884    0.0000 C   0  0
   10.5713    9.5778    0.0000 C   0  0
    9.8545    9.9884    0.0000 C   0  0
    9.1377    9.5778    0.0000 C   0  0
    8.4208    9.9884    0.0000 C   0  0
    7.7040    9.5778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011491

> <Synonyms>
LMGL03011491

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011491

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24179

> <Molecular_Formula>
C65H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.95544

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9788    7.3678    0.0000 C   0  0
   21.2633    6.9558    0.0000 C   0  0  1  0  0  0
   20.5480    7.3678    0.0000 C   0  0
   19.8325    6.9558    0.0000 O   0  0
   19.1172    7.3678    0.0000 C   0  0
   19.1172    8.1946    0.0000 O   0  0
   20.8498    6.2405    0.0000 O   0  0
   20.1345    5.8270    0.0000 C   0  0
   20.1345    5.0000    0.0000 O   0  0
   19.4192    6.2405    0.0000 C   0  0
   18.4018    6.9558    0.0000 C   0  0
   21.9788    8.1939    0.0000 O   0  0
   22.5629    8.7781    0.0000 C   0  0
   22.5629    9.6042    0.0000 C   0  0
   23.2784    8.3649    0.0000 O   0  0
   18.6983    5.8270    0.0000 C   0  0
   17.9774    6.2405    0.0000 C   0  0
   17.2564    5.8270    0.0000 C   0  0
   16.5354    6.2405    0.0000 C   0  0
   15.8145    5.8270    0.0000 C   0  0
   15.0935    6.2405    0.0000 C   0  0
   14.3726    5.8270    0.0000 C   0  0
   13.6516    6.2405    0.0000 C   0  0
   12.9306    5.8270    0.0000 C   0  0
   12.2097    6.2405    0.0000 C   0  0
   11.4887    5.8270    0.0000 C   0  0
   10.7677    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3258    5.8270    0.0000 C   0  0
    8.6048    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4419    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   17.6810    7.3678    0.0000 C   0  0
   16.9600    6.9558    0.0000 C   0  0
   16.2390    7.3678    0.0000 C   0  0
   15.5181    6.9558    0.0000 C   0  0
   14.7971    7.3678    0.0000 C   0  0
   14.0762    6.9558    0.0000 C   0  0
   13.3552    7.3678    0.0000 C   0  0
   12.6342    7.3678    0.0000 C   0  0
   11.9133    6.9558    0.0000 C   0  0
   11.1923    7.3678    0.0000 C   0  0
   10.4713    6.9558    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0294    6.9558    0.0000 C   0  0
    8.3084    7.3678    0.0000 C   0  0
   21.8426   10.0172    0.0000 C   0  0
   21.1216    9.6043    0.0000 C   0  0
   20.4006   10.0172    0.0000 C   0  0
   19.6797    9.6043    0.0000 C   0  0
   18.9587   10.0172    0.0000 C   0  0
   18.2377    9.6043    0.0000 C   0  0
   17.5168   10.0172    0.0000 C   0  0
   16.7958    9.6043    0.0000 C   0  0
   16.0748   10.0172    0.0000 C   0  0
   15.3539    9.6043    0.0000 C   0  0
   14.6329   10.0172    0.0000 C   0  0
   13.9119   10.0172    0.0000 C   0  0
   13.1910    9.6043    0.0000 C   0  0
   12.4700   10.0172    0.0000 C   0  0
   11.7490    9.6043    0.0000 C   0  0
   11.0281   10.0172    0.0000 C   0  0
   10.3071    9.6043    0.0000 C   0  0
    9.5861   10.0172    0.0000 C   0  0
    8.8652    9.6043    0.0000 C   0  0
    8.1442   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011492

> <Synonyms>
LMGL03011492

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011492

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24180

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9130    7.3586    0.0000 C   0  0
   21.2002    6.9482    0.0000 C   0  0  1  0  0  0
   20.4877    7.3586    0.0000 C   0  0
   19.7749    6.9482    0.0000 O   0  0
   19.0624    7.3586    0.0000 C   0  0
   19.0624    8.1822    0.0000 O   0  0
   20.7883    6.2356    0.0000 O   0  0
   20.0758    5.8238    0.0000 C   0  0
   20.0758    5.0000    0.0000 O   0  0
   19.3633    6.2356    0.0000 C   0  0
   18.3499    6.9482    0.0000 C   0  0
   21.9130    8.1815    0.0000 O   0  0
   22.4948    8.7634    0.0000 C   0  0
   22.4948    9.5863    0.0000 C   0  0
   23.2075    8.3519    0.0000 O   0  0
   18.6452    5.8238    0.0000 C   0  0
   17.9270    6.2356    0.0000 C   0  0
   17.2089    5.8238    0.0000 C   0  0
   16.4907    6.2356    0.0000 C   0  0
   15.7725    5.8238    0.0000 C   0  0
   15.0544    6.2356    0.0000 C   0  0
   14.3362    5.8238    0.0000 C   0  0
   13.6180    6.2356    0.0000 C   0  0
   12.8999    5.8238    0.0000 C   0  0
   12.1817    6.2356    0.0000 C   0  0
   11.4635    5.8238    0.0000 C   0  0
   10.7453    6.2356    0.0000 C   0  0
   10.0272    5.8238    0.0000 C   0  0
    9.3090    6.2356    0.0000 C   0  0
    8.5908    5.8238    0.0000 C   0  0
    7.8727    6.2356    0.0000 C   0  0
    7.1545    5.8238    0.0000 C   0  0
    6.4363    6.2356    0.0000 C   0  0
    5.7182    5.8238    0.0000 C   0  0
    5.0000    6.2356    0.0000 C   0  0
   17.6318    7.3586    0.0000 C   0  0
   16.9136    6.9482    0.0000 C   0  0
   16.1955    7.3586    0.0000 C   0  0
   15.4773    6.9482    0.0000 C   0  0
   14.7591    7.3586    0.0000 C   0  0
   14.0409    6.9482    0.0000 C   0  0
   13.3228    7.3586    0.0000 C   0  0
   12.6046    6.9482    0.0000 C   0  0
   11.8864    7.3586    0.0000 C   0  0
   11.1683    6.9482    0.0000 C   0  0
   10.4501    7.3586    0.0000 C   0  0
    9.7319    6.9482    0.0000 C   0  0
    9.0138    7.3586    0.0000 C   0  0
    8.2956    6.9482    0.0000 C   0  0
    7.5774    7.3586    0.0000 C   0  0
   21.7772    9.9978    0.0000 C   0  0
   21.0591    9.5864    0.0000 C   0  0
   20.3409    9.9978    0.0000 C   0  0
   19.6227    9.5864    0.0000 C   0  0
   18.9045    9.9978    0.0000 C   0  0
   18.1864    9.5864    0.0000 C   0  0
   17.4682    9.9978    0.0000 C   0  0
   16.7500    9.5864    0.0000 C   0  0
   16.0319    9.9978    0.0000 C   0  0
   15.3137    9.5864    0.0000 C   0  0
   14.5955    9.9978    0.0000 C   0  0
   13.8774    9.9978    0.0000 C   0  0
   13.1592    9.5864    0.0000 C   0  0
   12.4410    9.9978    0.0000 C   0  0
   11.7229    9.5864    0.0000 C   0  0
   11.0047    9.9978    0.0000 C   0  0
   10.2865    9.5864    0.0000 C   0  0
    9.5684    9.9978    0.0000 C   0  0
    8.8502    9.5864    0.0000 C   0  0
    8.1320    9.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011493

> <Synonyms>
LMGL03011493

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011493

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24181

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2267    7.3632    0.0000 C   0  0
   20.5125    6.9521    0.0000 C   0  0  1  0  0  0
   19.7986    7.3632    0.0000 C   0  0
   19.0844    6.9521    0.0000 O   0  0
   18.3705    7.3632    0.0000 C   0  0
   18.3705    8.1884    0.0000 O   0  0
   20.0998    6.2381    0.0000 O   0  0
   19.3859    5.8254    0.0000 C   0  0
   19.3859    5.0000    0.0000 O   0  0
   18.6720    6.2381    0.0000 C   0  0
   17.6566    6.9521    0.0000 C   0  0
   21.2267    8.1878    0.0000 O   0  0
   21.8097    8.7708    0.0000 C   0  0
   21.8097    9.5953    0.0000 C   0  0
   22.5237    8.3585    0.0000 O   0  0
   17.9525    5.8254    0.0000 C   0  0
   17.2329    6.2381    0.0000 C   0  0
   16.5133    5.8254    0.0000 C   0  0
   15.7937    6.2381    0.0000 C   0  0
   15.0742    5.8254    0.0000 C   0  0
   14.3546    6.2381    0.0000 C   0  0
   13.6350    5.8254    0.0000 C   0  0
   12.9154    6.2381    0.0000 C   0  0
   12.1958    5.8254    0.0000 C   0  0
   11.4762    6.2381    0.0000 C   0  0
   10.7567    5.8254    0.0000 C   0  0
   10.0371    6.2381    0.0000 C   0  0
    9.3175    5.8254    0.0000 C   0  0
    8.5979    6.2381    0.0000 C   0  0
    7.8783    5.8254    0.0000 C   0  0
    7.1587    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9371    7.3632    0.0000 C   0  0
   16.2175    6.9521    0.0000 C   0  0
   15.4979    7.3632    0.0000 C   0  0
   14.7783    6.9521    0.0000 C   0  0
   14.0587    7.3632    0.0000 C   0  0
   13.3392    6.9521    0.0000 C   0  0
   12.6196    7.3632    0.0000 C   0  0
   11.9000    7.3632    0.0000 C   0  0
   11.1804    6.9521    0.0000 C   0  0
   10.4608    7.3632    0.0000 C   0  0
    9.7412    6.9521    0.0000 C   0  0
    9.0217    7.3632    0.0000 C   0  0
    8.3021    6.9521    0.0000 C   0  0
    7.5825    7.3632    0.0000 C   0  0
    6.8629    6.9521    0.0000 C   0  0
   21.0907   10.0076    0.0000 C   0  0
   20.3711    9.5954    0.0000 C   0  0
   19.6515   10.0076    0.0000 C   0  0
   18.9319    9.5954    0.0000 C   0  0
   18.2123   10.0076    0.0000 C   0  0
   17.4928    9.5954    0.0000 C   0  0
   16.7732   10.0076    0.0000 C   0  0
   16.0536    9.5954    0.0000 C   0  0
   15.3340   10.0076    0.0000 C   0  0
   14.6144    9.5954    0.0000 C   0  0
   13.8948   10.0076    0.0000 C   0  0
   13.1753   10.0076    0.0000 C   0  0
   12.4557    9.5954    0.0000 C   0  0
   11.7361   10.0076    0.0000 C   0  0
   11.0165    9.5954    0.0000 C   0  0
   10.2969   10.0076    0.0000 C   0  0
    9.5773    9.5954    0.0000 C   0  0
    8.8578   10.0076    0.0000 C   0  0
    8.1382    9.5954    0.0000 C   0  0
    7.4186   10.0076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011494

> <Synonyms>
LMGL03011494

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011494

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24182

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6927    7.3915    0.0000 C   0  0
   19.9699    6.9754    0.0000 C   0  0  1  0  0  0
   19.2475    7.3915    0.0000 C   0  0
   18.5248    6.9754    0.0000 O   0  0
   17.8023    7.3915    0.0000 C   0  0
   17.8023    8.2266    0.0000 O   0  0
   19.5523    6.2529    0.0000 O   0  0
   18.8298    5.8353    0.0000 C   0  0
   18.8298    5.0000    0.0000 O   0  0
   18.1074    6.2529    0.0000 C   0  0
   17.0798    6.9754    0.0000 C   0  0
   20.6927    8.2259    0.0000 O   0  0
   21.2826    8.8159    0.0000 C   0  0
   21.2826    9.6503    0.0000 C   0  0
   22.0052    8.3986    0.0000 O   0  0
   17.3793    5.8353    0.0000 C   0  0
   16.6511    6.2529    0.0000 C   0  0
   15.9229    5.8353    0.0000 C   0  0
   15.1947    5.8353    0.0000 C   0  0
   14.4665    6.2529    0.0000 C   0  0
   13.7383    5.8353    0.0000 C   0  0
   13.0101    5.8353    0.0000 C   0  0
   12.2819    6.2529    0.0000 C   0  0
   11.5537    5.8353    0.0000 C   0  0
   10.8255    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3517    7.3915    0.0000 C   0  0
   15.6235    6.9754    0.0000 C   0  0
   14.8953    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    7.3915    0.0000 C   0  0
   10.5262    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5550   10.0675    0.0000 C   0  0
   19.8268    9.6504    0.0000 C   0  0
   19.0986   10.0675    0.0000 C   0  0
   18.3704    9.6504    0.0000 C   0  0
   17.6422   10.0675    0.0000 C   0  0
   16.9140    9.6504    0.0000 C   0  0
   16.1859   10.0675    0.0000 C   0  0
   15.4577    9.6504    0.0000 C   0  0
   14.7295   10.0675    0.0000 C   0  0
   14.0013    9.6504    0.0000 C   0  0
   13.2731   10.0675    0.0000 C   0  0
   12.5449   10.0675    0.0000 C   0  0
   11.8167    9.6504    0.0000 C   0  0
   11.0885   10.0675    0.0000 C   0  0
   10.3603    9.6504    0.0000 C   0  0
    9.6321   10.0675    0.0000 C   0  0
    8.9039    9.6504    0.0000 C   0  0
    8.1757   10.0675    0.0000 C   0  0
    7.4475    9.6504    0.0000 C   0  0
    6.7193   10.0675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011495

> <Synonyms>
LMGL03011495

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011495

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24183

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5979    7.3771    0.0000 C   0  0
   19.8795    6.9635    0.0000 C   0  0  1  0  0  0
   19.1614    7.3771    0.0000 C   0  0
   18.4431    6.9635    0.0000 O   0  0
   17.7250    7.3771    0.0000 C   0  0
   17.7250    8.2071    0.0000 O   0  0
   19.4644    6.2453    0.0000 O   0  0
   18.7463    5.8303    0.0000 C   0  0
   18.7463    5.0000    0.0000 O   0  0
   18.0282    6.2453    0.0000 C   0  0
   17.0068    6.9635    0.0000 C   0  0
   20.5979    8.2064    0.0000 O   0  0
   21.1843    8.7929    0.0000 C   0  0
   21.1843    9.6222    0.0000 C   0  0
   21.9025    8.3781    0.0000 O   0  0
   17.3045    5.8303    0.0000 C   0  0
   16.5807    6.2453    0.0000 C   0  0
   15.8569    5.8303    0.0000 C   0  0
   15.1331    5.8303    0.0000 C   0  0
   14.4093    6.2453    0.0000 C   0  0
   13.6855    5.8303    0.0000 C   0  0
   12.9617    5.8303    0.0000 C   0  0
   12.2379    6.2453    0.0000 C   0  0
   11.5142    5.8303    0.0000 C   0  0
   10.7904    5.8303    0.0000 C   0  0
   10.0666    6.2453    0.0000 C   0  0
    9.3428    5.8303    0.0000 C   0  0
    8.6190    5.8303    0.0000 C   0  0
    7.8952    6.2453    0.0000 C   0  0
    7.1714    5.8303    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8303    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2832    7.3771    0.0000 C   0  0
   15.5594    6.9635    0.0000 C   0  0
   14.8356    7.3771    0.0000 C   0  0
   14.1118    6.9635    0.0000 C   0  0
   13.3880    7.3771    0.0000 C   0  0
   12.6642    6.9635    0.0000 C   0  0
   11.9404    7.3771    0.0000 C   0  0
   11.2166    6.9635    0.0000 C   0  0
   10.4928    7.3771    0.0000 C   0  0
    9.7690    6.9635    0.0000 C   0  0
    9.0452    7.3771    0.0000 C   0  0
    8.3214    6.9635    0.0000 C   0  0
    7.5976    7.3771    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3771    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4611   10.0369    0.0000 C   0  0
   19.7373    9.6223    0.0000 C   0  0
   19.0135   10.0369    0.0000 C   0  0
   18.2897    9.6223    0.0000 C   0  0
   17.5659   10.0369    0.0000 C   0  0
   16.8421    9.6223    0.0000 C   0  0
   16.1183   10.0369    0.0000 C   0  0
   15.3945    9.6223    0.0000 C   0  0
   14.6707   10.0369    0.0000 C   0  0
   13.9469    9.6223    0.0000 C   0  0
   13.2231   10.0369    0.0000 C   0  0
   12.4993   10.0369    0.0000 C   0  0
   11.7755    9.6223    0.0000 C   0  0
   11.0517   10.0369    0.0000 C   0  0
   10.3279    9.6223    0.0000 C   0  0
    9.6041   10.0369    0.0000 C   0  0
    8.8803    9.6223    0.0000 C   0  0
    8.1565   10.0369    0.0000 C   0  0
    7.4328    9.6223    0.0000 C   0  0
    6.7090   10.0369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011496

> <Synonyms>
LMGL03011496

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011496

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24184

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5977    7.3770    0.0000 C   0  0
   19.8793    6.9635    0.0000 C   0  0  1  0  0  0
   19.1613    7.3770    0.0000 C   0  0
   18.4429    6.9635    0.0000 O   0  0
   17.7248    7.3770    0.0000 C   0  0
   17.7248    8.2071    0.0000 O   0  0
   19.4642    6.2453    0.0000 O   0  0
   18.7461    5.8302    0.0000 C   0  0
   18.7461    5.0000    0.0000 O   0  0
   18.0280    6.2453    0.0000 C   0  0
   17.0067    6.9635    0.0000 C   0  0
   20.5977    8.2064    0.0000 O   0  0
   21.1840    8.7928    0.0000 C   0  0
   21.1840    9.6222    0.0000 C   0  0
   21.9023    8.3781    0.0000 O   0  0
   17.3043    5.8302    0.0000 C   0  0
   16.5806    6.2453    0.0000 C   0  0
   15.8568    5.8302    0.0000 C   0  0
   15.1330    6.2453    0.0000 C   0  0
   14.4092    5.8302    0.0000 C   0  0
   13.6854    6.2453    0.0000 C   0  0
   12.9616    6.2453    0.0000 C   0  0
   12.2379    5.8302    0.0000 C   0  0
   11.5141    6.2453    0.0000 C   0  0
   10.7903    6.2453    0.0000 C   0  0
   10.0665    5.8302    0.0000 C   0  0
    9.3427    6.2453    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1714    6.2453    0.0000 C   0  0
    6.4476    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2830    7.3770    0.0000 C   0  0
   15.5592    6.9635    0.0000 C   0  0
   14.8354    7.3770    0.0000 C   0  0
   14.1117    6.9635    0.0000 C   0  0
   13.3879    7.3770    0.0000 C   0  0
   12.6641    6.9635    0.0000 C   0  0
   11.9403    7.3770    0.0000 C   0  0
   11.2165    7.3770    0.0000 C   0  0
   10.4927    6.9635    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0452    6.9635    0.0000 C   0  0
    8.3214    7.3770    0.0000 C   0  0
    7.5976    6.9635    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
    6.1500    6.9635    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4609   10.0368    0.0000 C   0  0
   19.7371    9.6223    0.0000 C   0  0
   19.0133   10.0368    0.0000 C   0  0
   18.2895    9.6223    0.0000 C   0  0
   17.5657   10.0368    0.0000 C   0  0
   16.8419    9.6223    0.0000 C   0  0
   16.1181   10.0368    0.0000 C   0  0
   15.3944    9.6223    0.0000 C   0  0
   14.6706   10.0368    0.0000 C   0  0
   13.9468    9.6223    0.0000 C   0  0
   13.2230   10.0368    0.0000 C   0  0
   12.4992   10.0368    0.0000 C   0  0
   11.7754    9.6223    0.0000 C   0  0
   11.0516   10.0368    0.0000 C   0  0
   10.3279    9.6223    0.0000 C   0  0
    9.6041   10.0368    0.0000 C   0  0
    8.8803    9.6223    0.0000 C   0  0
    8.1565   10.0368    0.0000 C   0  0
    7.4327    9.6223    0.0000 C   0  0
    6.7089   10.0368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011497

> <Synonyms>
LMGL03011497

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011497

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24185

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5975    7.3770    0.0000 C   0  0
   19.8791    6.9634    0.0000 C   0  0  1  0  0  0
   19.1611    7.3770    0.0000 C   0  0
   18.4427    6.9634    0.0000 O   0  0
   17.7247    7.3770    0.0000 C   0  0
   17.7247    8.2070    0.0000 O   0  0
   19.4641    6.2453    0.0000 O   0  0
   18.7459    5.8302    0.0000 C   0  0
   18.7459    5.0000    0.0000 O   0  0
   18.0279    6.2453    0.0000 C   0  0
   17.0065    6.9634    0.0000 C   0  0
   20.5975    8.2063    0.0000 O   0  0
   21.1838    8.7928    0.0000 C   0  0
   21.1838    9.6221    0.0000 C   0  0
   21.9021    8.3780    0.0000 O   0  0
   17.3042    5.8302    0.0000 C   0  0
   16.5804    6.2453    0.0000 C   0  0
   15.8566    5.8302    0.0000 C   0  0
   15.1329    6.2453    0.0000 C   0  0
   14.4091    5.8302    0.0000 C   0  0
   13.6853    6.2453    0.0000 C   0  0
   12.9615    5.8302    0.0000 C   0  0
   12.2378    6.2453    0.0000 C   0  0
   11.5140    5.8302    0.0000 C   0  0
   10.7902    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3427    5.8302    0.0000 C   0  0
    8.6189    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2829    7.3770    0.0000 C   0  0
   15.5591    6.9634    0.0000 C   0  0
   14.8353    7.3770    0.0000 C   0  0
   14.1115    6.9634    0.0000 C   0  0
   13.3878    7.3770    0.0000 C   0  0
   12.6640    6.9634    0.0000 C   0  0
   11.9402    7.3770    0.0000 C   0  0
   11.2164    7.3770    0.0000 C   0  0
   10.4927    6.9634    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5976    7.3770    0.0000 C   0  0
    6.8738    6.9634    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9634    0.0000 C   0  0
   20.4607   10.0368    0.0000 C   0  0
   19.7369    9.6222    0.0000 C   0  0
   19.0131   10.0368    0.0000 C   0  0
   18.2893    9.6222    0.0000 C   0  0
   17.5655   10.0368    0.0000 C   0  0
   16.8418    9.6222    0.0000 C   0  0
   16.1180   10.0368    0.0000 C   0  0
   15.3942    9.6222    0.0000 C   0  0
   14.6704   10.0368    0.0000 C   0  0
   13.9467    9.6222    0.0000 C   0  0
   13.2229   10.0368    0.0000 C   0  0
   12.4991   10.0368    0.0000 C   0  0
   11.7753    9.6222    0.0000 C   0  0
   11.0516   10.0368    0.0000 C   0  0
   10.3278    9.6222    0.0000 C   0  0
    9.6040   10.0368    0.0000 C   0  0
    8.8802    9.6222    0.0000 C   0  0
    8.1565   10.0368    0.0000 C   0  0
    7.4327    9.6222    0.0000 C   0  0
    6.7089   10.0368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011498

> <Synonyms>
LMGL03011498

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011498

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24186

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5973    7.3770    0.0000 C   0  0
   19.8789    6.9634    0.0000 C   0  0  1  0  0  0
   19.1609    7.3770    0.0000 C   0  0
   18.4425    6.9634    0.0000 O   0  0
   17.7245    7.3770    0.0000 C   0  0
   17.7245    8.2070    0.0000 O   0  0
   19.4639    6.2453    0.0000 O   0  0
   18.7457    5.8302    0.0000 C   0  0
   18.7457    5.0000    0.0000 O   0  0
   18.0277    6.2453    0.0000 C   0  0
   17.0064    6.9634    0.0000 C   0  0
   20.5973    8.2063    0.0000 O   0  0
   21.1836    8.7927    0.0000 C   0  0
   21.1836    9.6221    0.0000 C   0  0
   21.9018    8.3780    0.0000 O   0  0
   17.3040    5.8302    0.0000 C   0  0
   16.5803    6.2453    0.0000 C   0  0
   15.8565    5.8302    0.0000 C   0  0
   15.1327    6.2453    0.0000 C   0  0
   14.4090    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9614    5.8302    0.0000 C   0  0
   12.2377    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7901    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2827    7.3770    0.0000 C   0  0
   15.5589    6.9634    0.0000 C   0  0
   14.8352    7.3770    0.0000 C   0  0
   14.1114    6.9634    0.0000 C   0  0
   13.3876    7.3770    0.0000 C   0  0
   12.6639    6.9634    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2163    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7688    7.3770    0.0000 C   0  0
    9.0450    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5975    7.3770    0.0000 C   0  0
    6.8737    7.3770    0.0000 C   0  0
    6.1500    6.9634    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4604   10.0367    0.0000 C   0  0
   19.7367    9.6222    0.0000 C   0  0
   19.0129   10.0367    0.0000 C   0  0
   18.2892    9.6222    0.0000 C   0  0
   17.5654   10.0367    0.0000 C   0  0
   16.8416    9.6222    0.0000 C   0  0
   16.1179   10.0367    0.0000 C   0  0
   15.3941    9.6222    0.0000 C   0  0
   14.6703   10.0367    0.0000 C   0  0
   13.9466    9.6222    0.0000 C   0  0
   13.2228   10.0367    0.0000 C   0  0
   12.4990   10.0367    0.0000 C   0  0
   11.7753    9.6222    0.0000 C   0  0
   11.0515   10.0367    0.0000 C   0  0
   10.3277    9.6222    0.0000 C   0  0
    9.6040   10.0367    0.0000 C   0  0
    8.8802    9.6222    0.0000 C   0  0
    8.1564   10.0367    0.0000 C   0  0
    7.4327    9.6222    0.0000 C   0  0
    6.7089   10.0367    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011499

> <Synonyms>
LMGL03011499

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011499

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24187

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.7723    7.3586    0.0000 C   0  0
   20.0595    6.9483    0.0000 C   0  0  1  0  0  0
   19.3470    7.3586    0.0000 C   0  0
   18.6342    6.9483    0.0000 O   0  0
   17.9217    7.3586    0.0000 C   0  0
   17.9217    8.1823    0.0000 O   0  0
   19.6476    6.2357    0.0000 O   0  0
   18.9350    5.8238    0.0000 C   0  0
   18.9350    5.0000    0.0000 O   0  0
   18.2225    6.2357    0.0000 C   0  0
   17.2091    6.9483    0.0000 C   0  0
   20.7723    8.1816    0.0000 O   0  0
   21.3541    8.7635    0.0000 C   0  0
   21.3541    9.5864    0.0000 C   0  0
   22.0668    8.3519    0.0000 O   0  0
   17.5044    5.8238    0.0000 C   0  0
   16.7863    6.2357    0.0000 C   0  0
   16.0681    5.8238    0.0000 C   0  0
   15.3499    6.2357    0.0000 C   0  0
   14.6317    5.8238    0.0000 C   0  0
   13.9135    6.2357    0.0000 C   0  0
   13.1953    5.8238    0.0000 C   0  0
   12.4771    6.2357    0.0000 C   0  0
   11.7589    5.8238    0.0000 C   0  0
   11.0408    6.2357    0.0000 C   0  0
   10.3226    5.8238    0.0000 C   0  0
    9.6044    6.2357    0.0000 C   0  0
    8.8862    5.8238    0.0000 C   0  0
    8.1680    6.2357    0.0000 C   0  0
    7.4498    5.8238    0.0000 C   0  0
    6.7316    6.2357    0.0000 C   0  0
    6.0134    5.8238    0.0000 C   0  0
    5.2953    6.2357    0.0000 C   0  0
   16.4910    7.3586    0.0000 C   0  0
   15.7728    6.9483    0.0000 C   0  0
   15.0546    7.3586    0.0000 C   0  0
   14.3364    6.9483    0.0000 C   0  0
   13.6182    7.3586    0.0000 C   0  0
   12.9001    6.9483    0.0000 C   0  0
   12.1819    7.3586    0.0000 C   0  0
   11.4637    6.9483    0.0000 C   0  0
   10.7455    7.3586    0.0000 C   0  0
   10.0273    6.9483    0.0000 C   0  0
    9.3091    7.3586    0.0000 C   0  0
    8.5909    6.9483    0.0000 C   0  0
    7.8727    7.3586    0.0000 C   0  0
    7.1546    6.9483    0.0000 C   0  0
    6.4364    7.3586    0.0000 C   0  0
    5.7182    6.9483    0.0000 C   0  0
    5.0000    7.3586    0.0000 C   0  0
   20.6365    9.9979    0.0000 C   0  0
   19.9183    9.5865    0.0000 C   0  0
   19.2002    9.9979    0.0000 C   0  0
   18.4820    9.5865    0.0000 C   0  0
   17.7638    9.9979    0.0000 C   0  0
   17.0456    9.5865    0.0000 C   0  0
   16.3274    9.9979    0.0000 C   0  0
   15.6092    9.5865    0.0000 C   0  0
   14.8910    9.9979    0.0000 C   0  0
   14.1728    9.5865    0.0000 C   0  0
   13.4547    9.9979    0.0000 C   0  0
   12.7365    9.9979    0.0000 C   0  0
   12.0183    9.5865    0.0000 C   0  0
   11.3001    9.9979    0.0000 C   0  0
   10.5819    9.5865    0.0000 C   0  0
    9.8637    9.9979    0.0000 C   0  0
    9.1455    9.5865    0.0000 C   0  0
    8.4273    9.9979    0.0000 C   0  0
    7.7092    9.5865    0.0000 C   0  0
    6.9910    9.9979    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011500

> <Synonyms>
LMGL03011500

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011500

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24188

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0118    7.3724    0.0000 C   0  0
   21.2949    6.9596    0.0000 C   0  0  1  0  0  0
   20.5782    7.3724    0.0000 C   0  0
   19.8613    6.9596    0.0000 O   0  0
   19.1446    7.3724    0.0000 C   0  0
   19.1446    8.2008    0.0000 O   0  0
   20.8806    6.2429    0.0000 O   0  0
   20.1639    5.8286    0.0000 C   0  0
   20.1639    5.0000    0.0000 O   0  0
   19.4472    6.2429    0.0000 C   0  0
   18.4279    6.9596    0.0000 C   0  0
   22.0118    8.2001    0.0000 O   0  0
   22.5970    8.7854    0.0000 C   0  0
   22.5970    9.6131    0.0000 C   0  0
   23.3139    8.3714    0.0000 O   0  0
   18.7250    5.8286    0.0000 C   0  0
   18.0026    6.2429    0.0000 C   0  0
   17.2802    5.8286    0.0000 C   0  0
   16.5579    6.2429    0.0000 C   0  0
   15.8355    5.8286    0.0000 C   0  0
   15.1131    6.2429    0.0000 C   0  0
   14.3908    5.8286    0.0000 C   0  0
   13.6684    6.2429    0.0000 C   0  0
   12.9460    5.8286    0.0000 C   0  0
   12.2237    6.2429    0.0000 C   0  0
   11.5013    5.8286    0.0000 C   0  0
   10.7789    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6118    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   17.7056    7.3724    0.0000 C   0  0
   16.9833    6.9596    0.0000 C   0  0
   16.2609    7.3724    0.0000 C   0  0
   15.5385    6.9596    0.0000 C   0  0
   14.8162    7.3724    0.0000 C   0  0
   14.0938    6.9596    0.0000 C   0  0
   13.3714    7.3724    0.0000 C   0  0
   12.6491    6.9596    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2043    6.9596    0.0000 C   0  0
   10.4820    7.3724    0.0000 C   0  0
    9.7596    6.9596    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
   21.8753   10.0270    0.0000 C   0  0
   21.1529    9.6132    0.0000 C   0  0
   20.4305   10.0270    0.0000 C   0  0
   19.7082    9.6132    0.0000 C   0  0
   18.9858   10.0270    0.0000 C   0  0
   18.2634    9.6132    0.0000 C   0  0
   17.5411   10.0270    0.0000 C   0  0
   16.8187    9.6132    0.0000 C   0  0
   16.0963    9.6132    0.0000 C   0  0
   15.3740   10.0270    0.0000 C   0  0
   14.6516    9.6132    0.0000 C   0  0
   13.9292    9.6132    0.0000 C   0  0
   13.2069   10.0270    0.0000 C   0  0
   12.4845    9.6132    0.0000 C   0  0
   11.7622    9.6132    0.0000 C   0  0
   11.0398   10.0270    0.0000 C   0  0
   10.3174    9.6132    0.0000 C   0  0
    9.5951   10.0270    0.0000 C   0  0
    8.8727    9.6132    0.0000 C   0  0
    8.1503   10.0270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011501

> <Synonyms>
LMGL03011501

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011501

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24189

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0116    7.3723    0.0000 C   0  0
   21.2947    6.9596    0.0000 C   0  0  1  0  0  0
   20.5780    7.3723    0.0000 C   0  0
   19.8611    6.9596    0.0000 O   0  0
   19.1444    7.3723    0.0000 C   0  0
   19.1444    8.2007    0.0000 O   0  0
   20.8804    6.2429    0.0000 O   0  0
   20.1637    5.8286    0.0000 C   0  0
   20.1637    5.0000    0.0000 O   0  0
   19.4470    6.2429    0.0000 C   0  0
   18.4277    6.9596    0.0000 C   0  0
   22.0116    8.2000    0.0000 O   0  0
   22.5968    8.7854    0.0000 C   0  0
   22.5968    9.6131    0.0000 C   0  0
   23.3137    8.3714    0.0000 O   0  0
   18.7248    5.8286    0.0000 C   0  0
   18.0024    6.2429    0.0000 C   0  0
   17.2801    5.8286    0.0000 C   0  0
   16.5577    6.2429    0.0000 C   0  0
   15.8354    5.8286    0.0000 C   0  0
   15.1130    6.2429    0.0000 C   0  0
   14.3906    5.8286    0.0000 C   0  0
   13.6683    6.2429    0.0000 C   0  0
   12.9459    5.8286    0.0000 C   0  0
   12.2236    6.2429    0.0000 C   0  0
   11.5012    5.8286    0.0000 C   0  0
   10.7789    6.2429    0.0000 C   0  0
   10.0565    5.8286    0.0000 C   0  0
    9.3341    6.2429    0.0000 C   0  0
    8.6118    5.8286    0.0000 C   0  0
    7.8894    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4447    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   17.7055    7.3723    0.0000 C   0  0
   16.9831    6.9596    0.0000 C   0  0
   16.2607    7.3723    0.0000 C   0  0
   15.5384    6.9596    0.0000 C   0  0
   14.8160    7.3723    0.0000 C   0  0
   14.0937    6.9596    0.0000 C   0  0
   13.3713    7.3723    0.0000 C   0  0
   12.6490    7.3723    0.0000 C   0  0
   11.9266    6.9596    0.0000 C   0  0
   11.2042    7.3723    0.0000 C   0  0
   10.4819    6.9596    0.0000 C   0  0
    9.7595    7.3723    0.0000 C   0  0
    9.0372    6.9596    0.0000 C   0  0
    8.3148    7.3723    0.0000 C   0  0
   21.8751   10.0269    0.0000 C   0  0
   21.1527    9.6132    0.0000 C   0  0
   20.4303   10.0269    0.0000 C   0  0
   19.7080    9.6132    0.0000 C   0  0
   18.9856   10.0269    0.0000 C   0  0
   18.2633    9.6132    0.0000 C   0  0
   17.5409   10.0269    0.0000 C   0  0
   16.8186    9.6132    0.0000 C   0  0
   16.0962    9.6132    0.0000 C   0  0
   15.3738   10.0269    0.0000 C   0  0
   14.6515    9.6132    0.0000 C   0  0
   13.9291    9.6132    0.0000 C   0  0
   13.2068   10.0269    0.0000 C   0  0
   12.4844    9.6132    0.0000 C   0  0
   11.7621    9.6132    0.0000 C   0  0
   11.0397   10.0269    0.0000 C   0  0
   10.3173    9.6132    0.0000 C   0  0
    9.5950   10.0269    0.0000 C   0  0
    8.8726    9.6132    0.0000 C   0  0
    8.1503   10.0269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011502

> <Synonyms>
LMGL03011502

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011502

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24190

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2582    7.3678    0.0000 C   0  0
   20.5426    6.9559    0.0000 C   0  0  1  0  0  0
   19.8273    7.3678    0.0000 C   0  0
   19.1117    6.9559    0.0000 O   0  0
   18.3965    7.3678    0.0000 C   0  0
   18.3965    8.1946    0.0000 O   0  0
   20.1291    6.2405    0.0000 O   0  0
   19.4138    5.8270    0.0000 C   0  0
   19.4138    5.0000    0.0000 O   0  0
   18.6985    6.2405    0.0000 C   0  0
   17.6811    6.9559    0.0000 C   0  0
   21.2582    8.1939    0.0000 O   0  0
   21.8422    8.7781    0.0000 C   0  0
   21.8422    9.6042    0.0000 C   0  0
   22.5577    8.3650    0.0000 O   0  0
   17.9776    5.8270    0.0000 C   0  0
   17.2566    6.2405    0.0000 C   0  0
   16.5356    5.8270    0.0000 C   0  0
   15.8147    6.2405    0.0000 C   0  0
   15.0937    5.8270    0.0000 C   0  0
   14.3727    6.2405    0.0000 C   0  0
   13.6517    5.8270    0.0000 C   0  0
   12.9308    6.2405    0.0000 C   0  0
   12.2098    5.8270    0.0000 C   0  0
   11.4888    6.2405    0.0000 C   0  0
   10.7678    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3259    5.8270    0.0000 C   0  0
    8.6049    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4420    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.9602    7.3678    0.0000 C   0  0
   16.2392    6.9559    0.0000 C   0  0
   15.5183    7.3678    0.0000 C   0  0
   14.7973    6.9559    0.0000 C   0  0
   14.0763    7.3678    0.0000 C   0  0
   13.3553    6.9559    0.0000 C   0  0
   12.6344    7.3678    0.0000 C   0  0
   11.9134    6.9559    0.0000 C   0  0
   11.1924    7.3678    0.0000 C   0  0
   10.4714    6.9559    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0295    6.9559    0.0000 C   0  0
    8.3085    7.3678    0.0000 C   0  0
    7.5875    6.9559    0.0000 C   0  0
    6.8665    7.3678    0.0000 C   0  0
   21.1219   10.0173    0.0000 C   0  0
   20.4009    9.6043    0.0000 C   0  0
   19.6799   10.0173    0.0000 C   0  0
   18.9589    9.6043    0.0000 C   0  0
   18.2380   10.0173    0.0000 C   0  0
   17.5170    9.6043    0.0000 C   0  0
   16.7960   10.0173    0.0000 C   0  0
   16.0750    9.6043    0.0000 C   0  0
   15.3540    9.6043    0.0000 C   0  0
   14.6331   10.0173    0.0000 C   0  0
   13.9121    9.6043    0.0000 C   0  0
   13.1911    9.6043    0.0000 C   0  0
   12.4701   10.0173    0.0000 C   0  0
   11.7492    9.6043    0.0000 C   0  0
   11.0282    9.6043    0.0000 C   0  0
   10.3072   10.0173    0.0000 C   0  0
    9.5862    9.6043    0.0000 C   0  0
    8.8652   10.0173    0.0000 C   0  0
    8.1443    9.6043    0.0000 C   0  0
    7.4233   10.0173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011503

> <Synonyms>
LMGL03011503

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011503

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24191

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7239    7.3963    0.0000 C   0  0
   19.9997    6.9794    0.0000 C   0  0  1  0  0  0
   19.2759    7.3963    0.0000 C   0  0
   18.5517    6.9794    0.0000 O   0  0
   17.8278    7.3963    0.0000 C   0  0
   17.8278    8.2330    0.0000 O   0  0
   19.5813    6.2554    0.0000 O   0  0
   18.8573    5.8370    0.0000 C   0  0
   18.8573    5.0000    0.0000 O   0  0
   18.1335    6.2554    0.0000 C   0  0
   17.1039    6.9794    0.0000 C   0  0
   20.7239    8.2323    0.0000 O   0  0
   21.3150    8.8235    0.0000 C   0  0
   21.3150    9.6596    0.0000 C   0  0
   22.0391    8.4054    0.0000 O   0  0
   17.4039    5.8370    0.0000 C   0  0
   16.6743    6.2554    0.0000 C   0  0
   15.9446    5.8370    0.0000 C   0  0
   15.2150    5.8370    0.0000 C   0  0
   14.4854    6.2554    0.0000 C   0  0
   13.7557    5.8370    0.0000 C   0  0
   13.0261    5.8370    0.0000 C   0  0
   12.2964    6.2554    0.0000 C   0  0
   11.5668    5.8370    0.0000 C   0  0
   10.8371    5.8370    0.0000 C   0  0
   10.1075    6.2554    0.0000 C   0  0
    9.3779    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9186    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    5.8370    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8370    0.0000 C   0  0
   16.3743    7.3963    0.0000 C   0  0
   15.6447    6.9794    0.0000 C   0  0
   14.9150    7.3963    0.0000 C   0  0
   14.1854    6.9794    0.0000 C   0  0
   13.4558    7.3963    0.0000 C   0  0
   12.7261    6.9794    0.0000 C   0  0
   11.9965    7.3963    0.0000 C   0  0
   11.2668    7.3963    0.0000 C   0  0
   10.5372    6.9794    0.0000 C   0  0
    9.8075    7.3963    0.0000 C   0  0
    9.0779    6.9794    0.0000 C   0  0
    8.3483    7.3963    0.0000 C   0  0
    7.6186    6.9794    0.0000 C   0  0
    6.8890    7.3963    0.0000 C   0  0
    6.1593    6.9794    0.0000 C   0  0
   20.5860   10.0776    0.0000 C   0  0
   19.8563    9.6597    0.0000 C   0  0
   19.1267   10.0776    0.0000 C   0  0
   18.3971    9.6597    0.0000 C   0  0
   17.6674   10.0776    0.0000 C   0  0
   16.9378    9.6597    0.0000 C   0  0
   16.2081   10.0776    0.0000 C   0  0
   15.4785    9.6597    0.0000 C   0  0
   14.7488    9.6597    0.0000 C   0  0
   14.0192   10.0776    0.0000 C   0  0
   13.2896    9.6597    0.0000 C   0  0
   12.5599    9.6597    0.0000 C   0  0
   11.8303   10.0776    0.0000 C   0  0
   11.1006    9.6597    0.0000 C   0  0
   10.3710    9.6597    0.0000 C   0  0
    9.6413   10.0776    0.0000 C   0  0
    8.9117    9.6597    0.0000 C   0  0
    8.1821   10.0776    0.0000 C   0  0
    7.4524    9.6597    0.0000 C   0  0
    6.7228   10.0776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011504

> <Synonyms>
LMGL03011504

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011504

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24192

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7237    7.3962    0.0000 C   0  0
   19.9995    6.9793    0.0000 C   0  0  1  0  0  0
   19.2757    7.3962    0.0000 C   0  0
   18.5515    6.9793    0.0000 O   0  0
   17.8277    7.3962    0.0000 C   0  0
   17.8277    8.2330    0.0000 O   0  0
   19.5811    6.2554    0.0000 O   0  0
   18.8572    5.8370    0.0000 C   0  0
   18.8572    5.0000    0.0000 O   0  0
   18.1333    6.2554    0.0000 C   0  0
   17.1037    6.9793    0.0000 C   0  0
   20.7237    8.2323    0.0000 O   0  0
   21.3148    8.8235    0.0000 C   0  0
   21.3148    9.6595    0.0000 C   0  0
   22.0389    8.4054    0.0000 O   0  0
   17.4038    5.8370    0.0000 C   0  0
   16.6741    6.2554    0.0000 C   0  0
   15.9445    5.8370    0.0000 C   0  0
   15.2149    5.8370    0.0000 C   0  0
   14.4852    6.2554    0.0000 C   0  0
   13.7556    5.8370    0.0000 C   0  0
   13.0260    5.8370    0.0000 C   0  0
   12.2963    6.2554    0.0000 C   0  0
   11.5667    5.8370    0.0000 C   0  0
   10.8371    5.8370    0.0000 C   0  0
   10.1074    6.2554    0.0000 C   0  0
    9.3778    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9185    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    6.2554    0.0000 C   0  0
    5.7296    5.8370    0.0000 C   0  0
    5.0000    6.2554    0.0000 C   0  0
   16.3742    7.3962    0.0000 C   0  0
   15.6445    6.9793    0.0000 C   0  0
   14.9149    7.3962    0.0000 C   0  0
   14.1853    6.9793    0.0000 C   0  0
   13.4556    7.3962    0.0000 C   0  0
   12.7260    6.9793    0.0000 C   0  0
   11.9964    7.3962    0.0000 C   0  0
   11.2667    7.3962    0.0000 C   0  0
   10.5371    6.9793    0.0000 C   0  0
    9.8075    7.3962    0.0000 C   0  0
    9.0778    7.3962    0.0000 C   0  0
    8.3482    6.9793    0.0000 C   0  0
    7.6186    7.3962    0.0000 C   0  0
    6.8889    6.9793    0.0000 C   0  0
    6.1593    7.3962    0.0000 C   0  0
   20.5858   10.0775    0.0000 C   0  0
   19.8561    9.6596    0.0000 C   0  0
   19.1265   10.0775    0.0000 C   0  0
   18.3969    9.6596    0.0000 C   0  0
   17.6672   10.0775    0.0000 C   0  0
   16.9376    9.6596    0.0000 C   0  0
   16.2080   10.0775    0.0000 C   0  0
   15.4783    9.6596    0.0000 C   0  0
   14.7487    9.6596    0.0000 C   0  0
   14.0191   10.0775    0.0000 C   0  0
   13.2894    9.6596    0.0000 C   0  0
   12.5598    9.6596    0.0000 C   0  0
   11.8302   10.0775    0.0000 C   0  0
   11.1005    9.6596    0.0000 C   0  0
   10.3709    9.6596    0.0000 C   0  0
    9.6413   10.0775    0.0000 C   0  0
    8.9116    9.6596    0.0000 C   0  0
    8.1820   10.0775    0.0000 C   0  0
    7.4524    9.6596    0.0000 C   0  0
    6.7227   10.0775    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011505

> <Synonyms>
LMGL03011505

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011505

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24193

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6281    7.3817    0.0000 C   0  0
   19.9083    6.9673    0.0000 C   0  0  1  0  0  0
   19.1889    7.3817    0.0000 C   0  0
   18.4691    6.9673    0.0000 O   0  0
   17.7497    7.3817    0.0000 C   0  0
   17.7497    8.2133    0.0000 O   0  0
   19.4925    6.2477    0.0000 O   0  0
   18.7729    5.8319    0.0000 C   0  0
   18.7729    5.0000    0.0000 O   0  0
   18.0534    6.2477    0.0000 C   0  0
   17.0301    6.9673    0.0000 C   0  0
   20.6281    8.2126    0.0000 O   0  0
   21.2156    8.8002    0.0000 C   0  0
   21.2156    9.6312    0.0000 C   0  0
   21.9353    8.3847    0.0000 O   0  0
   17.3283    5.8319    0.0000 C   0  0
   16.6032    6.2477    0.0000 C   0  0
   15.8780    5.8319    0.0000 C   0  0
   15.1528    6.2477    0.0000 C   0  0
   14.4276    5.8319    0.0000 C   0  0
   13.7024    6.2477    0.0000 C   0  0
   12.9772    6.2477    0.0000 C   0  0
   12.2520    5.8319    0.0000 C   0  0
   11.5268    6.2477    0.0000 C   0  0
   10.8016    6.2477    0.0000 C   0  0
   10.0764    5.8319    0.0000 C   0  0
    9.3512    6.2477    0.0000 C   0  0
    8.6260    6.2477    0.0000 C   0  0
    7.9008    5.8319    0.0000 C   0  0
    7.1756    6.2477    0.0000 C   0  0
    6.4504    5.8319    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
   16.3050    7.3817    0.0000 C   0  0
   15.5798    6.9673    0.0000 C   0  0
   14.8546    7.3817    0.0000 C   0  0
   14.1294    6.9673    0.0000 C   0  0
   13.4042    7.3817    0.0000 C   0  0
   12.6790    6.9673    0.0000 C   0  0
   11.9538    7.3817    0.0000 C   0  0
   11.2286    6.9673    0.0000 C   0  0
   10.5034    7.3817    0.0000 C   0  0
    9.7782    6.9673    0.0000 C   0  0
    9.0530    7.3817    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6027    7.3817    0.0000 C   0  0
    6.8775    6.9673    0.0000 C   0  0
    6.1523    7.3817    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4910   10.0467    0.0000 C   0  0
   19.7658    9.6313    0.0000 C   0  0
   19.0406   10.0467    0.0000 C   0  0
   18.3154    9.6313    0.0000 C   0  0
   17.5902   10.0467    0.0000 C   0  0
   16.8650    9.6313    0.0000 C   0  0
   16.1398   10.0467    0.0000 C   0  0
   15.4146    9.6313    0.0000 C   0  0
   14.6894    9.6313    0.0000 C   0  0
   13.9642   10.0467    0.0000 C   0  0
   13.2390    9.6313    0.0000 C   0  0
   12.5138    9.6313    0.0000 C   0  0
   11.7886   10.0467    0.0000 C   0  0
   11.0635    9.6313    0.0000 C   0  0
   10.3383    9.6313    0.0000 C   0  0
    9.6131   10.0467    0.0000 C   0  0
    8.8879    9.6313    0.0000 C   0  0
    8.1627   10.0467    0.0000 C   0  0
    7.4375    9.6313    0.0000 C   0  0
    6.7123   10.0467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011506

> <Synonyms>
LMGL03011506

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011506

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24194

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6279    7.3816    0.0000 C   0  0
   19.9081    6.9673    0.0000 C   0  0  1  0  0  0
   19.1887    7.3816    0.0000 C   0  0
   18.4689    6.9673    0.0000 O   0  0
   17.7495    7.3816    0.0000 C   0  0
   17.7495    8.2133    0.0000 O   0  0
   19.4923    6.2477    0.0000 O   0  0
   18.7727    5.8319    0.0000 C   0  0
   18.7727    5.0000    0.0000 O   0  0
   18.0533    6.2477    0.0000 C   0  0
   17.0300    6.9673    0.0000 C   0  0
   20.6279    8.2126    0.0000 O   0  0
   21.2154    8.8002    0.0000 C   0  0
   21.2154    9.6311    0.0000 C   0  0
   21.9350    8.3846    0.0000 O   0  0
   17.3282    5.8319    0.0000 C   0  0
   16.6030    6.2477    0.0000 C   0  0
   15.8778    5.8319    0.0000 C   0  0
   15.1526    6.2477    0.0000 C   0  0
   14.4274    5.8319    0.0000 C   0  0
   13.7022    6.2477    0.0000 C   0  0
   12.9771    5.8319    0.0000 C   0  0
   12.2519    6.2477    0.0000 C   0  0
   11.5267    5.8319    0.0000 C   0  0
   10.8015    5.8319    0.0000 C   0  0
   10.0763    6.2477    0.0000 C   0  0
    9.3511    5.8319    0.0000 C   0  0
    8.6259    5.8319    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3049    7.3816    0.0000 C   0  0
   15.5797    6.9673    0.0000 C   0  0
   14.8545    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4041    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2286    7.3816    0.0000 C   0  0
   10.5034    6.9673    0.0000 C   0  0
    9.7782    7.3816    0.0000 C   0  0
    9.0530    6.9673    0.0000 C   0  0
    8.3278    7.3816    0.0000 C   0  0
    7.6026    6.9673    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9673    0.0000 C   0  0
    5.4271    7.3816    0.0000 C   0  0
   20.4908   10.0466    0.0000 C   0  0
   19.7656    9.6312    0.0000 C   0  0
   19.0404   10.0466    0.0000 C   0  0
   18.3152    9.6312    0.0000 C   0  0
   17.5901   10.0466    0.0000 C   0  0
   16.8649    9.6312    0.0000 C   0  0
   16.1397   10.0466    0.0000 C   0  0
   15.4145    9.6312    0.0000 C   0  0
   14.6893    9.6312    0.0000 C   0  0
   13.9641   10.0466    0.0000 C   0  0
   13.2389    9.6312    0.0000 C   0  0
   12.5137    9.6312    0.0000 C   0  0
   11.7886   10.0466    0.0000 C   0  0
   11.0634    9.6312    0.0000 C   0  0
   10.3382    9.6312    0.0000 C   0  0
    9.6130   10.0466    0.0000 C   0  0
    8.8878    9.6312    0.0000 C   0  0
    8.1626   10.0466    0.0000 C   0  0
    7.4374    9.6312    0.0000 C   0  0
    6.7122   10.0466    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011507

> <Synonyms>
LMGL03011507

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011507

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24195

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6277    7.3816    0.0000 C   0  0
   19.9079    6.9672    0.0000 C   0  0  1  0  0  0
   19.1885    7.3816    0.0000 C   0  0
   18.4688    6.9672    0.0000 O   0  0
   17.7493    7.3816    0.0000 C   0  0
   17.7493    8.2132    0.0000 O   0  0
   19.4921    6.2477    0.0000 O   0  0
   18.7725    5.8318    0.0000 C   0  0
   18.7725    5.0000    0.0000 O   0  0
   18.0531    6.2477    0.0000 C   0  0
   17.0298    6.9672    0.0000 C   0  0
   20.6277    8.2125    0.0000 O   0  0
   21.2152    8.8001    0.0000 C   0  0
   21.2152    9.6311    0.0000 C   0  0
   21.9348    8.3846    0.0000 O   0  0
   17.3280    5.8318    0.0000 C   0  0
   16.6028    6.2477    0.0000 C   0  0
   15.8777    5.8318    0.0000 C   0  0
   15.1525    6.2477    0.0000 C   0  0
   14.4273    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9770    5.8318    0.0000 C   0  0
   12.2518    6.2477    0.0000 C   0  0
   11.5266    5.8318    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3511    5.8318    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4504    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   16.3047    7.3816    0.0000 C   0  0
   15.5795    6.9672    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1292    6.9672    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3278    6.9672    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9672    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4270    6.9672    0.0000 C   0  0
   20.4906   10.0465    0.0000 C   0  0
   19.7654    9.6312    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3151    9.6312    0.0000 C   0  0
   17.5899   10.0465    0.0000 C   0  0
   16.8647    9.6312    0.0000 C   0  0
   16.1395   10.0465    0.0000 C   0  0
   15.4144    9.6312    0.0000 C   0  0
   14.6892    9.6312    0.0000 C   0  0
   13.9640   10.0465    0.0000 C   0  0
   13.2388    9.6312    0.0000 C   0  0
   12.5136    9.6312    0.0000 C   0  0
   11.7885   10.0465    0.0000 C   0  0
   11.0633    9.6312    0.0000 C   0  0
   10.3381    9.6312    0.0000 C   0  0
    9.6129   10.0465    0.0000 C   0  0
    8.8878    9.6312    0.0000 C   0  0
    8.1626   10.0465    0.0000 C   0  0
    7.4374    9.6312    0.0000 C   0  0
    6.7122   10.0465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011508

> <Synonyms>
LMGL03011508

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011508

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24196

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6275    7.3816    0.0000 C   0  0
   19.9077    6.9672    0.0000 C   0  0  1  0  0  0
   19.1883    7.3816    0.0000 C   0  0
   18.4686    6.9672    0.0000 O   0  0
   17.7492    7.3816    0.0000 C   0  0
   17.7492    8.2132    0.0000 O   0  0
   19.4919    6.2477    0.0000 O   0  0
   18.7724    5.8318    0.0000 C   0  0
   18.7724    5.0000    0.0000 O   0  0
   18.0529    6.2477    0.0000 C   0  0
   17.0296    6.9672    0.0000 C   0  0
   20.6275    8.2125    0.0000 O   0  0
   21.2150    8.8001    0.0000 C   0  0
   21.2150    9.6310    0.0000 C   0  0
   21.9346    8.3845    0.0000 O   0  0
   17.3279    5.8318    0.0000 C   0  0
   16.6027    6.2477    0.0000 C   0  0
   15.8775    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4272    5.8318    0.0000 C   0  0
   13.7020    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5265    5.8318    0.0000 C   0  0
   10.8013    6.2477    0.0000 C   0  0
   10.0762    5.8318    0.0000 C   0  0
    9.3510    6.2477    0.0000 C   0  0
    8.6258    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4503    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3046    7.3816    0.0000 C   0  0
   15.5794    6.9672    0.0000 C   0  0
   14.8542    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4039    7.3816    0.0000 C   0  0
   12.6787    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    7.3816    0.0000 C   0  0
   10.5032    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
    7.6025    7.3816    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9672    0.0000 C   0  0
    5.4270    7.3816    0.0000 C   0  0
   20.4904   10.0465    0.0000 C   0  0
   19.7652    9.6311    0.0000 C   0  0
   19.0401   10.0465    0.0000 C   0  0
   18.3149    9.6311    0.0000 C   0  0
   17.5897   10.0465    0.0000 C   0  0
   16.8646    9.6311    0.0000 C   0  0
   16.1394   10.0465    0.0000 C   0  0
   15.4142    9.6311    0.0000 C   0  0
   14.6891    9.6311    0.0000 C   0  0
   13.9639   10.0465    0.0000 C   0  0
   13.2387    9.6311    0.0000 C   0  0
   12.5135    9.6311    0.0000 C   0  0
   11.7884   10.0465    0.0000 C   0  0
   11.0632    9.6311    0.0000 C   0  0
   10.3380    9.6311    0.0000 C   0  0
    9.6129   10.0465    0.0000 C   0  0
    8.8877    9.6311    0.0000 C   0  0
    8.1625   10.0465    0.0000 C   0  0
    7.4374    9.6311    0.0000 C   0  0
    6.7122   10.0465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011509

> <Synonyms>
LMGL03011509

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011509

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24197

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8340    7.3679    0.0000 C   0  0
   20.1184    6.9559    0.0000 C   0  0  1  0  0  0
   19.4031    7.3679    0.0000 C   0  0
   18.6875    6.9559    0.0000 O   0  0
   17.9722    7.3679    0.0000 C   0  0
   17.9722    8.1947    0.0000 O   0  0
   19.7049    6.2405    0.0000 O   0  0
   18.9895    5.8270    0.0000 C   0  0
   18.9895    5.0000    0.0000 O   0  0
   18.2743    6.2405    0.0000 C   0  0
   17.2568    6.9559    0.0000 C   0  0
   20.8340    8.1940    0.0000 O   0  0
   21.4181    8.7782    0.0000 C   0  0
   21.4181    9.6044    0.0000 C   0  0
   22.1336    8.3651    0.0000 O   0  0
   17.5534    5.8270    0.0000 C   0  0
   16.8324    6.2405    0.0000 C   0  0
   16.1114    5.8270    0.0000 C   0  0
   15.3904    6.2405    0.0000 C   0  0
   14.6694    5.8270    0.0000 C   0  0
   13.9484    6.2405    0.0000 C   0  0
   13.2274    5.8270    0.0000 C   0  0
   12.5064    6.2405    0.0000 C   0  0
   11.7854    5.8270    0.0000 C   0  0
   11.0644    6.2405    0.0000 C   0  0
   10.3434    5.8270    0.0000 C   0  0
    9.6224    6.2405    0.0000 C   0  0
    8.9014    5.8270    0.0000 C   0  0
    8.1804    6.2405    0.0000 C   0  0
    7.4594    5.8270    0.0000 C   0  0
    6.7384    6.2405    0.0000 C   0  0
    6.0174    5.8270    0.0000 C   0  0
   16.5360    7.3679    0.0000 C   0  0
   15.8150    6.9559    0.0000 C   0  0
   15.0940    7.3679    0.0000 C   0  0
   14.3730    6.9559    0.0000 C   0  0
   13.6520    7.3679    0.0000 C   0  0
   12.9310    6.9559    0.0000 C   0  0
   12.2100    7.3679    0.0000 C   0  0
   11.4890    6.9559    0.0000 C   0  0
   10.7680    7.3679    0.0000 C   0  0
   10.0470    6.9559    0.0000 C   0  0
    9.3260    7.3679    0.0000 C   0  0
    8.6050    6.9559    0.0000 C   0  0
    7.8840    7.3679    0.0000 C   0  0
    7.1630    6.9559    0.0000 C   0  0
    6.4420    7.3679    0.0000 C   0  0
    5.7210    6.9559    0.0000 C   0  0
    5.0000    7.3679    0.0000 C   0  0
   20.6977   10.0174    0.0000 C   0  0
   19.9767    9.6045    0.0000 C   0  0
   19.2557   10.0174    0.0000 C   0  0
   18.5347    9.6045    0.0000 C   0  0
   17.8137   10.0174    0.0000 C   0  0
   17.0927    9.6045    0.0000 C   0  0
   16.3717   10.0174    0.0000 C   0  0
   15.6507    9.6045    0.0000 C   0  0
   14.9297    9.6045    0.0000 C   0  0
   14.2087   10.0174    0.0000 C   0  0
   13.4877    9.6045    0.0000 C   0  0
   12.7667    9.6045    0.0000 C   0  0
   12.0457   10.0174    0.0000 C   0  0
   11.3247    9.6045    0.0000 C   0  0
   10.6037    9.6045    0.0000 C   0  0
    9.8828   10.0174    0.0000 C   0  0
    9.1618    9.6045    0.0000 C   0  0
    8.4408   10.0174    0.0000 C   0  0
    7.7198    9.6045    0.0000 C   0  0
    6.9988   10.0174    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011510

> <Synonyms>
LMGL03011510

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011510

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24198

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9462    7.3632    0.0000 C   0  0
   21.2320    6.9521    0.0000 C   0  0  1  0  0  0
   20.5181    7.3632    0.0000 C   0  0
   19.8039    6.9521    0.0000 O   0  0
   19.0901    7.3632    0.0000 C   0  0
   19.0901    8.1884    0.0000 O   0  0
   20.8194    6.2381    0.0000 O   0  0
   20.1054    5.8254    0.0000 C   0  0
   20.1054    5.0000    0.0000 O   0  0
   19.3915    6.2381    0.0000 C   0  0
   18.3761    6.9521    0.0000 C   0  0
   21.9462    8.1877    0.0000 O   0  0
   22.5292    8.7708    0.0000 C   0  0
   22.5292    9.5953    0.0000 C   0  0
   23.2432    8.3584    0.0000 O   0  0
   18.6720    5.8254    0.0000 C   0  0
   17.9524    6.2381    0.0000 C   0  0
   17.2329    5.8254    0.0000 C   0  0
   16.5133    6.2381    0.0000 C   0  0
   15.7937    5.8254    0.0000 C   0  0
   15.0741    6.2381    0.0000 C   0  0
   14.3545    5.8254    0.0000 C   0  0
   13.6350    6.2381    0.0000 C   0  0
   12.9154    5.8254    0.0000 C   0  0
   12.1958    6.2381    0.0000 C   0  0
   11.4762    5.8254    0.0000 C   0  0
   10.7566    6.2381    0.0000 C   0  0
   10.0371    5.8254    0.0000 C   0  0
    9.3175    6.2381    0.0000 C   0  0
    8.5979    5.8254    0.0000 C   0  0
    7.8783    6.2381    0.0000 C   0  0
    7.1587    5.8254    0.0000 C   0  0
    6.4392    6.2381    0.0000 C   0  0
    5.7196    5.8254    0.0000 C   0  0
    5.0000    6.2381    0.0000 C   0  0
   17.6566    7.3632    0.0000 C   0  0
   16.9370    6.9521    0.0000 C   0  0
   16.2174    7.3632    0.0000 C   0  0
   15.4979    6.9521    0.0000 C   0  0
   14.7783    7.3632    0.0000 C   0  0
   14.0587    6.9521    0.0000 C   0  0
   13.3391    7.3632    0.0000 C   0  0
   12.6195    6.9521    0.0000 C   0  0
   11.9000    7.3632    0.0000 C   0  0
   11.1804    6.9521    0.0000 C   0  0
   10.4608    7.3632    0.0000 C   0  0
    9.7412    6.9521    0.0000 C   0  0
    9.0217    7.3632    0.0000 C   0  0
    8.3021    6.9521    0.0000 C   0  0
   21.8102   10.0076    0.0000 C   0  0
   21.0906    9.5954    0.0000 C   0  0
   20.3710   10.0076    0.0000 C   0  0
   19.6514    9.5954    0.0000 C   0  0
   18.9319   10.0076    0.0000 C   0  0
   18.2123    9.5954    0.0000 C   0  0
   17.4927   10.0076    0.0000 C   0  0
   16.7731    9.5954    0.0000 C   0  0
   16.0535   10.0076    0.0000 C   0  0
   15.3340    9.5954    0.0000 C   0  0
   14.6144   10.0076    0.0000 C   0  0
   13.8948   10.0076    0.0000 C   0  0
   13.1752    9.5954    0.0000 C   0  0
   12.4556   10.0076    0.0000 C   0  0
   11.7361   10.0076    0.0000 C   0  0
   11.0165    9.5954    0.0000 C   0  0
   10.2969   10.0076    0.0000 C   0  0
    9.5773    9.5954    0.0000 C   0  0
    8.8577   10.0076    0.0000 C   0  0
    8.1382    9.5954    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011511

> <Synonyms>
LMGL03011511

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011511

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24199

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2596    7.3680    0.0000 C   0  0
   20.5439    6.9560    0.0000 C   0  0  1  0  0  0
   19.8286    7.3680    0.0000 C   0  0
   19.1130    6.9560    0.0000 O   0  0
   18.3976    7.3680    0.0000 C   0  0
   18.3976    8.1949    0.0000 O   0  0
   20.1304    6.2406    0.0000 O   0  0
   19.4150    5.8271    0.0000 C   0  0
   19.4150    5.0000    0.0000 O   0  0
   18.6997    6.2406    0.0000 C   0  0
   17.6822    6.9560    0.0000 C   0  0
   21.2596    8.1942    0.0000 O   0  0
   21.8437    8.7785    0.0000 C   0  0
   21.8437    9.6046    0.0000 C   0  0
   22.5592    8.3653    0.0000 O   0  0
   17.9787    5.8271    0.0000 C   0  0
   17.2577    6.2406    0.0000 C   0  0
   16.5367    5.8271    0.0000 C   0  0
   15.8156    6.2406    0.0000 C   0  0
   15.0946    5.8271    0.0000 C   0  0
   14.3735    6.2406    0.0000 C   0  0
   13.6525    5.8271    0.0000 C   0  0
   12.9314    6.2406    0.0000 C   0  0
   12.2104    5.8271    0.0000 C   0  0
   11.4894    6.2406    0.0000 C   0  0
   10.7683    5.8271    0.0000 C   0  0
   10.0473    6.2406    0.0000 C   0  0
    9.3262    5.8271    0.0000 C   0  0
    8.6052    6.2406    0.0000 C   0  0
    7.8842    5.8271    0.0000 C   0  0
    7.1631    6.2406    0.0000 C   0  0
    6.4421    5.8271    0.0000 C   0  0
    5.7210    6.2406    0.0000 C   0  0
    5.0000    5.8271    0.0000 C   0  0
   16.9613    7.3680    0.0000 C   0  0
   16.2402    6.9560    0.0000 C   0  0
   15.5192    7.3680    0.0000 C   0  0
   14.7981    6.9560    0.0000 C   0  0
   14.0771    7.3680    0.0000 C   0  0
   13.3561    6.9560    0.0000 C   0  0
   12.6350    7.3680    0.0000 C   0  0
   11.9140    7.3680    0.0000 C   0  0
   11.1929    6.9560    0.0000 C   0  0
   10.4719    7.3680    0.0000 C   0  0
    9.7509    6.9560    0.0000 C   0  0
    9.0298    7.3680    0.0000 C   0  0
    8.3088    6.9560    0.0000 C   0  0
    7.5877    7.3680    0.0000 C   0  0
   21.1233   10.0177    0.0000 C   0  0
   20.4022    9.6047    0.0000 C   0  0
   19.6812   10.0177    0.0000 C   0  0
   18.9601    9.6047    0.0000 C   0  0
   18.2391   10.0177    0.0000 C   0  0
   17.5181    9.6047    0.0000 C   0  0
   16.7970   10.0177    0.0000 C   0  0
   16.0760    9.6047    0.0000 C   0  0
   15.3549   10.0177    0.0000 C   0  0
   14.6339    9.6047    0.0000 C   0  0
   13.9129   10.0177    0.0000 C   0  0
   13.1918   10.0177    0.0000 C   0  0
   12.4708    9.6047    0.0000 C   0  0
   11.7497   10.0177    0.0000 C   0  0
   11.0287   10.0177    0.0000 C   0  0
   10.3077    9.6047    0.0000 C   0  0
    9.5866   10.0177    0.0000 C   0  0
    8.8656    9.6047    0.0000 C   0  0
    8.1445   10.0177    0.0000 C   0  0
    7.4235    9.6047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011512

> <Synonyms>
LMGL03011512

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011512

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24200

> <Molecular_Formula>
C62H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6620    7.3868    0.0000 C   0  0
   19.9406    6.9716    0.0000 C   0  0  1  0  0  0
   19.2196    7.3868    0.0000 C   0  0
   18.4983    6.9716    0.0000 O   0  0
   17.7773    7.3868    0.0000 C   0  0
   17.7773    8.2203    0.0000 O   0  0
   19.5239    6.2504    0.0000 O   0  0
   18.8027    5.8337    0.0000 C   0  0
   18.8027    5.0000    0.0000 O   0  0
   18.0817    6.2504    0.0000 C   0  0
   17.0562    6.9716    0.0000 C   0  0
   20.6620    8.2196    0.0000 O   0  0
   21.2507    8.8085    0.0000 C   0  0
   21.2507    9.6412    0.0000 C   0  0
   21.9720    8.3920    0.0000 O   0  0
   17.3551    5.8337    0.0000 C   0  0
   16.6283    6.2504    0.0000 C   0  0
   15.9015    5.8337    0.0000 C   0  0
   15.1748    5.8337    0.0000 C   0  0
   14.4480    6.2504    0.0000 C   0  0
   13.7212    5.8337    0.0000 C   0  0
   12.9944    5.8337    0.0000 C   0  0
   12.2677    6.2504    0.0000 C   0  0
   11.5409    5.8337    0.0000 C   0  0
   10.8141    5.8337    0.0000 C   0  0
   10.0874    6.2504    0.0000 C   0  0
    9.3606    5.8337    0.0000 C   0  0
    8.6338    5.8337    0.0000 C   0  0
    7.9071    6.2504    0.0000 C   0  0
    7.1803    5.8337    0.0000 C   0  0
    6.4535    5.8337    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
   16.3295    7.3868    0.0000 C   0  0
   15.6027    6.9716    0.0000 C   0  0
   14.8760    7.3868    0.0000 C   0  0
   14.1492    6.9716    0.0000 C   0  0
   13.4224    7.3868    0.0000 C   0  0
   12.6957    6.9716    0.0000 C   0  0
   11.9689    7.3868    0.0000 C   0  0
   11.2421    6.9716    0.0000 C   0  0
   10.5154    7.3868    0.0000 C   0  0
    9.7886    6.9716    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3351    6.9716    0.0000 C   0  0
    7.6083    7.3868    0.0000 C   0  0
    6.8815    6.9716    0.0000 C   0  0
    6.1548    7.3868    0.0000 C   0  0
   20.5246   10.0576    0.0000 C   0  0
   19.7978    9.6413    0.0000 C   0  0
   19.0710   10.0576    0.0000 C   0  0
   18.3443    9.6413    0.0000 C   0  0
   17.6175   10.0576    0.0000 C   0  0
   16.8907    9.6413    0.0000 C   0  0
   16.1640   10.0576    0.0000 C   0  0
   15.4372    9.6413    0.0000 C   0  0
   14.7104   10.0576    0.0000 C   0  0
   13.9837    9.6413    0.0000 C   0  0
   13.2569   10.0576    0.0000 C   0  0
   12.5301   10.0576    0.0000 C   0  0
   11.8034    9.6413    0.0000 C   0  0
   11.0766   10.0576    0.0000 C   0  0
   10.3498   10.0576    0.0000 C   0  0
    9.6231    9.6413    0.0000 C   0  0
    8.8963   10.0576    0.0000 C   0  0
    8.1695    9.6413    0.0000 C   0  0
    7.4427   10.0576    0.0000 C   0  0
    6.7160    9.6413    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011513

> <Synonyms>
LMGL03011513

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011513

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24201

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6617    7.3868    0.0000 C   0  0
   19.9404    6.9715    0.0000 C   0  0  1  0  0  0
   19.2194    7.3868    0.0000 C   0  0
   18.4981    6.9715    0.0000 O   0  0
   17.7771    7.3868    0.0000 C   0  0
   17.7771    8.2202    0.0000 O   0  0
   19.5237    6.2504    0.0000 O   0  0
   18.8026    5.8337    0.0000 C   0  0
   18.8026    5.0000    0.0000 O   0  0
   18.0815    6.2504    0.0000 C   0  0
   17.0560    6.9715    0.0000 C   0  0
   20.6617    8.2195    0.0000 O   0  0
   21.2505    8.8084    0.0000 C   0  0
   21.2505    9.6412    0.0000 C   0  0
   21.9717    8.3919    0.0000 O   0  0
   17.3549    5.8337    0.0000 C   0  0
   16.6281    6.2504    0.0000 C   0  0
   15.9014    5.8337    0.0000 C   0  0
   15.1746    5.8337    0.0000 C   0  0
   14.4479    6.2504    0.0000 C   0  0
   13.7211    5.8337    0.0000 C   0  0
   12.9943    5.8337    0.0000 C   0  0
   12.2676    6.2504    0.0000 C   0  0
   11.5408    5.8337    0.0000 C   0  0
   10.8141    5.8337    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8337    0.0000 C   0  0
    8.6338    5.8337    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8337    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7268    5.8337    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3294    7.3868    0.0000 C   0  0
   15.6026    6.9715    0.0000 C   0  0
   14.8758    7.3868    0.0000 C   0  0
   14.1491    6.9715    0.0000 C   0  0
   13.4223    7.3868    0.0000 C   0  0
   12.6956    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5153    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0618    6.9715    0.0000 C   0  0
    8.3350    7.3868    0.0000 C   0  0
    7.6083    6.9715    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
   20.5244   10.0575    0.0000 C   0  0
   19.7976    9.6413    0.0000 C   0  0
   19.0708   10.0575    0.0000 C   0  0
   18.3441    9.6413    0.0000 C   0  0
   17.6173   10.0575    0.0000 C   0  0
   16.8906    9.6413    0.0000 C   0  0
   16.1638   10.0575    0.0000 C   0  0
   15.4371    9.6413    0.0000 C   0  0
   14.7103   10.0575    0.0000 C   0  0
   13.9835    9.6413    0.0000 C   0  0
   13.2568   10.0575    0.0000 C   0  0
   12.5300   10.0575    0.0000 C   0  0
   11.8033    9.6413    0.0000 C   0  0
   11.0765   10.0575    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6230    9.6413    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1695    9.6413    0.0000 C   0  0
    7.4427   10.0575    0.0000 C   0  0
    6.7160    9.6413    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011514

> <Synonyms>
LMGL03011514

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011514

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24202

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6615    7.3868    0.0000 C   0  0
   19.9402    6.9715    0.0000 C   0  0  1  0  0  0
   19.2192    7.3868    0.0000 C   0  0
   18.4979    6.9715    0.0000 O   0  0
   17.7769    7.3868    0.0000 C   0  0
   17.7769    8.2202    0.0000 O   0  0
   19.5235    6.2504    0.0000 O   0  0
   18.8024    5.8336    0.0000 C   0  0
   18.8024    5.0000    0.0000 O   0  0
   18.0814    6.2504    0.0000 C   0  0
   17.0558    6.9715    0.0000 C   0  0
   20.6615    8.2195    0.0000 O   0  0
   21.2503    8.8084    0.0000 C   0  0
   21.2503    9.6411    0.0000 C   0  0
   21.9715    8.3919    0.0000 O   0  0
   17.3547    5.8336    0.0000 C   0  0
   16.6280    6.2504    0.0000 C   0  0
   15.9012    5.8336    0.0000 C   0  0
   15.1745    6.2504    0.0000 C   0  0
   14.4477    5.8336    0.0000 C   0  0
   13.7210    6.2504    0.0000 C   0  0
   12.9942    6.2504    0.0000 C   0  0
   12.2675    5.8336    0.0000 C   0  0
   11.5407    6.2504    0.0000 C   0  0
   10.8140    6.2504    0.0000 C   0  0
   10.0872    5.8336    0.0000 C   0  0
    9.3605    6.2504    0.0000 C   0  0
    8.6337    6.2504    0.0000 C   0  0
    7.9070    5.8336    0.0000 C   0  0
    7.1802    6.2504    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7267    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   16.3292    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0617    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6082    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
   20.5242   10.0575    0.0000 C   0  0
   19.7974    9.6412    0.0000 C   0  0
   19.0707   10.0575    0.0000 C   0  0
   18.3439    9.6412    0.0000 C   0  0
   17.6172   10.0575    0.0000 C   0  0
   16.8904    9.6412    0.0000 C   0  0
   16.1637   10.0575    0.0000 C   0  0
   15.4369    9.6412    0.0000 C   0  0
   14.7102   10.0575    0.0000 C   0  0
   13.9834    9.6412    0.0000 C   0  0
   13.2567   10.0575    0.0000 C   0  0
   12.5299   10.0575    0.0000 C   0  0
   11.8032    9.6412    0.0000 C   0  0
   11.0764   10.0575    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6229    9.6412    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1694    9.6412    0.0000 C   0  0
    7.4427   10.0575    0.0000 C   0  0
    6.7159    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011515

> <Synonyms>
LMGL03011515

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011515

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24203

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5676    7.3724    0.0000 C   0  0
   19.8506    6.9597    0.0000 C   0  0  1  0  0  0
   19.1339    7.3724    0.0000 C   0  0
   18.4170    6.9597    0.0000 O   0  0
   17.7003    7.3724    0.0000 C   0  0
   17.7003    8.2009    0.0000 O   0  0
   19.4363    6.2429    0.0000 O   0  0
   18.7196    5.8286    0.0000 C   0  0
   18.7196    5.0000    0.0000 O   0  0
   18.0029    6.2429    0.0000 C   0  0
   16.9835    6.9597    0.0000 C   0  0
   20.5676    8.2002    0.0000 O   0  0
   21.1528    8.7855    0.0000 C   0  0
   21.1528    9.6133    0.0000 C   0  0
   21.8697    8.3715    0.0000 O   0  0
   17.2806    5.8286    0.0000 C   0  0
   16.5582    6.2429    0.0000 C   0  0
   15.8358    5.8286    0.0000 C   0  0
   15.1134    6.2429    0.0000 C   0  0
   14.3910    5.8286    0.0000 C   0  0
   13.6687    6.2429    0.0000 C   0  0
   12.9463    5.8286    0.0000 C   0  0
   12.2239    6.2429    0.0000 C   0  0
   11.5015    5.8286    0.0000 C   0  0
   10.7791    5.8286    0.0000 C   0  0
   10.0567    6.2429    0.0000 C   0  0
    9.3343    5.8286    0.0000 C   0  0
    8.6119    5.8286    0.0000 C   0  0
    7.8896    6.2429    0.0000 C   0  0
    7.1672    5.8286    0.0000 C   0  0
    6.4448    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2612    7.3724    0.0000 C   0  0
   15.5388    6.9597    0.0000 C   0  0
   14.8165    7.3724    0.0000 C   0  0
   14.0941    6.9597    0.0000 C   0  0
   13.3717    7.3724    0.0000 C   0  0
   12.6493    6.9597    0.0000 C   0  0
   11.9269    7.3724    0.0000 C   0  0
   11.2045    6.9597    0.0000 C   0  0
   10.4821    7.3724    0.0000 C   0  0
    9.7597    6.9597    0.0000 C   0  0
    9.0373    7.3724    0.0000 C   0  0
    8.3150    6.9597    0.0000 C   0  0
    7.5926    7.3724    0.0000 C   0  0
    6.8702    6.9597    0.0000 C   0  0
    6.1478    7.3724    0.0000 C   0  0
    5.4254    6.9597    0.0000 C   0  0
   20.4310   10.0271    0.0000 C   0  0
   19.7086    9.6134    0.0000 C   0  0
   18.9862   10.0271    0.0000 C   0  0
   18.2639    9.6134    0.0000 C   0  0
   17.5415   10.0271    0.0000 C   0  0
   16.8191    9.6134    0.0000 C   0  0
   16.0967   10.0271    0.0000 C   0  0
   15.3743    9.6134    0.0000 C   0  0
   14.6519   10.0271    0.0000 C   0  0
   13.9295    9.6134    0.0000 C   0  0
   13.2071   10.0271    0.0000 C   0  0
   12.4847   10.0271    0.0000 C   0  0
   11.7624    9.6134    0.0000 C   0  0
   11.0400   10.0271    0.0000 C   0  0
   10.3176   10.0271    0.0000 C   0  0
    9.5952    9.6134    0.0000 C   0  0
    8.8728   10.0271    0.0000 C   0  0
    8.1504    9.6134    0.0000 C   0  0
    7.4280   10.0271    0.0000 C   0  0
    6.7056    9.6134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011516

> <Synonyms>
LMGL03011516

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011516

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24204

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5674    7.3724    0.0000 C   0  0
   19.8504    6.9597    0.0000 C   0  0  1  0  0  0
   19.1337    7.3724    0.0000 C   0  0
   18.4168    6.9597    0.0000 O   0  0
   17.7001    7.3724    0.0000 C   0  0
   17.7001    8.2008    0.0000 O   0  0
   19.4361    6.2429    0.0000 O   0  0
   18.7194    5.8286    0.0000 C   0  0
   18.7194    5.0000    0.0000 O   0  0
   18.0027    6.2429    0.0000 C   0  0
   16.9834    6.9597    0.0000 C   0  0
   20.5674    8.2001    0.0000 O   0  0
   21.1526    8.7855    0.0000 C   0  0
   21.1526    9.6132    0.0000 C   0  0
   21.8695    8.3715    0.0000 O   0  0
   17.2804    5.8286    0.0000 C   0  0
   16.5581    6.2429    0.0000 C   0  0
   15.8357    5.8286    0.0000 C   0  0
   15.1133    6.2429    0.0000 C   0  0
   14.3909    5.8286    0.0000 C   0  0
   13.6685    6.2429    0.0000 C   0  0
   12.9462    5.8286    0.0000 C   0  0
   12.2238    6.2429    0.0000 C   0  0
   11.5014    5.8286    0.0000 C   0  0
   10.7790    5.8286    0.0000 C   0  0
   10.0567    6.2429    0.0000 C   0  0
    9.3343    5.8286    0.0000 C   0  0
    8.6119    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4448    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.2611    7.3724    0.0000 C   0  0
   15.5387    6.9597    0.0000 C   0  0
   14.8163    7.3724    0.0000 C   0  0
   14.0939    6.9597    0.0000 C   0  0
   13.3716    7.3724    0.0000 C   0  0
   12.6492    6.9597    0.0000 C   0  0
   11.9268    7.3724    0.0000 C   0  0
   11.2044    7.3724    0.0000 C   0  0
   10.4821    6.9597    0.0000 C   0  0
    9.7597    7.3724    0.0000 C   0  0
    9.0373    6.9597    0.0000 C   0  0
    8.3149    7.3724    0.0000 C   0  0
    7.5925    6.9597    0.0000 C   0  0
    6.8702    7.3724    0.0000 C   0  0
    6.1478    6.9597    0.0000 C   0  0
    5.4254    7.3724    0.0000 C   0  0
   20.4308   10.0271    0.0000 C   0  0
   19.7084    9.6133    0.0000 C   0  0
   18.9861   10.0271    0.0000 C   0  0
   18.2637    9.6133    0.0000 C   0  0
   17.5413   10.0271    0.0000 C   0  0
   16.8189    9.6133    0.0000 C   0  0
   16.0965   10.0271    0.0000 C   0  0
   15.3742    9.6133    0.0000 C   0  0
   14.6518   10.0271    0.0000 C   0  0
   13.9294    9.6133    0.0000 C   0  0
   13.2070   10.0271    0.0000 C   0  0
   12.4846   10.0271    0.0000 C   0  0
   11.7623    9.6133    0.0000 C   0  0
   11.0399   10.0271    0.0000 C   0  0
   10.3175   10.0271    0.0000 C   0  0
    9.5951    9.6133    0.0000 C   0  0
    8.8728   10.0271    0.0000 C   0  0
    8.1504    9.6133    0.0000 C   0  0
    7.4280   10.0271    0.0000 C   0  0
    6.7056    9.6133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011517

> <Synonyms>
LMGL03011517

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011517

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24205

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5672    7.3724    0.0000 C   0  0
   19.8502    6.9596    0.0000 C   0  0  1  0  0  0
   19.1336    7.3724    0.0000 C   0  0
   18.4166    6.9596    0.0000 O   0  0
   17.7000    7.3724    0.0000 C   0  0
   17.7000    8.2008    0.0000 O   0  0
   19.4360    6.2429    0.0000 O   0  0
   18.7192    5.8286    0.0000 C   0  0
   18.7192    5.0000    0.0000 O   0  0
   18.0025    6.2429    0.0000 C   0  0
   16.9832    6.9596    0.0000 C   0  0
   20.5672    8.2001    0.0000 O   0  0
   21.1524    8.7854    0.0000 C   0  0
   21.1524    9.6131    0.0000 C   0  0
   21.8692    8.3715    0.0000 O   0  0
   17.2803    5.8286    0.0000 C   0  0
   16.5579    6.2429    0.0000 C   0  0
   15.8355    5.8286    0.0000 C   0  0
   15.1132    6.2429    0.0000 C   0  0
   14.3908    5.8286    0.0000 C   0  0
   13.6684    6.2429    0.0000 C   0  0
   12.9461    5.8286    0.0000 C   0  0
   12.2237    6.2429    0.0000 C   0  0
   11.5013    5.8286    0.0000 C   0  0
   10.7790    6.2429    0.0000 C   0  0
   10.0566    5.8286    0.0000 C   0  0
    9.3342    6.2429    0.0000 C   0  0
    8.6118    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4447    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   16.2609    7.3724    0.0000 C   0  0
   15.5386    6.9596    0.0000 C   0  0
   14.8162    7.3724    0.0000 C   0  0
   14.0938    6.9596    0.0000 C   0  0
   13.3715    7.3724    0.0000 C   0  0
   12.6491    6.9596    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2044    7.3724    0.0000 C   0  0
   10.4820    6.9596    0.0000 C   0  0
    9.7596    7.3724    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8701    6.9596    0.0000 C   0  0
    6.1478    7.3724    0.0000 C   0  0
    5.4254    6.9596    0.0000 C   0  0
   20.4306   10.0270    0.0000 C   0  0
   19.7082    9.6132    0.0000 C   0  0
   18.9859   10.0270    0.0000 C   0  0
   18.2635    9.6132    0.0000 C   0  0
   17.5411   10.0270    0.0000 C   0  0
   16.8188    9.6132    0.0000 C   0  0
   16.0964   10.0270    0.0000 C   0  0
   15.3740    9.6132    0.0000 C   0  0
   14.6517   10.0270    0.0000 C   0  0
   13.9293    9.6132    0.0000 C   0  0
   13.2069   10.0270    0.0000 C   0  0
   12.4845   10.0270    0.0000 C   0  0
   11.7622    9.6132    0.0000 C   0  0
   11.0398   10.0270    0.0000 C   0  0
   10.3174   10.0270    0.0000 C   0  0
    9.5951    9.6132    0.0000 C   0  0
    8.8727   10.0270    0.0000 C   0  0
    8.1503    9.6132    0.0000 C   0  0
    7.4280   10.0270    0.0000 C   0  0
    6.7056    9.6132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011518

> <Synonyms>
LMGL03011518

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011518

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24206

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1735    7.3774    0.0000 C   0  0
   19.4550    6.9637    0.0000 C   0  0  1  0  0  0
   18.7369    7.3774    0.0000 C   0  0
   18.0184    6.9637    0.0000 O   0  0
   17.3003    7.3774    0.0000 C   0  0
   17.3003    8.2075    0.0000 O   0  0
   19.0399    6.2455    0.0000 O   0  0
   18.3217    5.8304    0.0000 C   0  0
   18.3217    5.0000    0.0000 O   0  0
   17.6035    6.2455    0.0000 C   0  0
   16.5820    6.9637    0.0000 C   0  0
   20.1735    8.2068    0.0000 O   0  0
   20.7599    8.7934    0.0000 C   0  0
   20.7599    9.6228    0.0000 C   0  0
   21.4783    8.3785    0.0000 O   0  0
   16.8797    5.8304    0.0000 C   0  0
   16.1558    6.2455    0.0000 C   0  0
   15.4320    5.8304    0.0000 C   0  0
   14.7081    6.2455    0.0000 C   0  0
   13.9842    5.8304    0.0000 C   0  0
   13.2603    6.2455    0.0000 C   0  0
   12.5364    5.8304    0.0000 C   0  0
   11.8125    6.2455    0.0000 C   0  0
   11.0887    5.8304    0.0000 C   0  0
   10.3648    6.2455    0.0000 C   0  0
    9.6409    5.8304    0.0000 C   0  0
    8.9170    6.2455    0.0000 C   0  0
    8.1931    5.8304    0.0000 C   0  0
    7.4692    6.2455    0.0000 C   0  0
    6.7454    5.8304    0.0000 C   0  0
    6.0215    6.2455    0.0000 C   0  0
    5.2976    5.8304    0.0000 C   0  0
   15.8583    7.3774    0.0000 C   0  0
   15.1344    6.9637    0.0000 C   0  0
   14.4105    7.3774    0.0000 C   0  0
   13.6866    6.9637    0.0000 C   0  0
   12.9627    7.3774    0.0000 C   0  0
   12.2388    6.9637    0.0000 C   0  0
   11.5150    7.3774    0.0000 C   0  0
   10.7911    7.3774    0.0000 C   0  0
   10.0672    6.9637    0.0000 C   0  0
    9.3433    7.3774    0.0000 C   0  0
    8.6194    7.3774    0.0000 C   0  0
    7.8955    6.9637    0.0000 C   0  0
    7.1716    7.3774    0.0000 C   0  0
    6.4478    7.3774    0.0000 C   0  0
    5.7239    6.9637    0.0000 C   0  0
    5.0000    7.3774    0.0000 C   0  0
   20.0367   10.0375    0.0000 C   0  0
   19.3128    9.6229    0.0000 C   0  0
   18.5889   10.0375    0.0000 C   0  0
   17.8650    9.6229    0.0000 C   0  0
   17.1411   10.0375    0.0000 C   0  0
   16.4172    9.6229    0.0000 C   0  0
   15.6934   10.0375    0.0000 C   0  0
   14.9695    9.6229    0.0000 C   0  0
   14.2456   10.0375    0.0000 C   0  0
   13.5217    9.6229    0.0000 C   0  0
   12.7978   10.0375    0.0000 C   0  0
   12.0739   10.0375    0.0000 C   0  0
   11.3501    9.6229    0.0000 C   0  0
   10.6262   10.0375    0.0000 C   0  0
    9.9023   10.0375    0.0000 C   0  0
    9.1784    9.6229    0.0000 C   0  0
    8.4545   10.0375    0.0000 C   0  0
    7.7306    9.6229    0.0000 C   0  0
    7.0068   10.0375    0.0000 C   0  0
    6.2829    9.6229    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011519

> <Synonyms>
LMGL03011519

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011519

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24207

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2916    7.3727    0.0000 C   0  0
   20.5746    6.9599    0.0000 C   0  0  1  0  0  0
   19.8578    7.3727    0.0000 C   0  0
   19.1408    6.9599    0.0000 O   0  0
   18.4241    7.3727    0.0000 C   0  0
   18.4241    8.2012    0.0000 O   0  0
   20.1603    6.2430    0.0000 O   0  0
   19.4434    5.8287    0.0000 C   0  0
   19.4434    5.0000    0.0000 O   0  0
   18.7267    6.2430    0.0000 C   0  0
   17.7072    6.9599    0.0000 C   0  0
   21.2916    8.2005    0.0000 O   0  0
   21.8769    8.7859    0.0000 C   0  0
   21.8769    9.6137    0.0000 C   0  0
   22.5939    8.3719    0.0000 O   0  0
   18.0043    5.8287    0.0000 C   0  0
   17.2819    6.2430    0.0000 C   0  0
   16.5594    5.8287    0.0000 C   0  0
   15.8369    6.2430    0.0000 C   0  0
   15.1145    5.8287    0.0000 C   0  0
   14.3920    6.2430    0.0000 C   0  0
   13.6695    5.8287    0.0000 C   0  0
   12.9471    6.2430    0.0000 C   0  0
   12.2246    5.8287    0.0000 C   0  0
   11.5022    6.2430    0.0000 C   0  0
   10.7797    5.8287    0.0000 C   0  0
   10.0572    6.2430    0.0000 C   0  0
    9.3348    5.8287    0.0000 C   0  0
    8.6123    6.2430    0.0000 C   0  0
    7.8899    5.8287    0.0000 C   0  0
    7.1674    6.2430    0.0000 C   0  0
    6.4449    5.8287    0.0000 C   0  0
    5.7225    6.2430    0.0000 C   0  0
    5.0000    5.8287    0.0000 C   0  0
   16.9848    7.3727    0.0000 C   0  0
   16.2624    6.9599    0.0000 C   0  0
   15.5399    7.3727    0.0000 C   0  0
   14.8175    6.9599    0.0000 C   0  0
   14.0950    7.3727    0.0000 C   0  0
   13.3725    6.9599    0.0000 C   0  0
   12.6501    7.3727    0.0000 C   0  0
   11.9276    6.9599    0.0000 C   0  0
   11.2051    7.3727    0.0000 C   0  0
   10.4827    6.9599    0.0000 C   0  0
    9.7602    7.3727    0.0000 C   0  0
    9.0378    6.9599    0.0000 C   0  0
    8.3153    7.3727    0.0000 C   0  0
    7.5928    6.9599    0.0000 C   0  0
   21.1551   10.0276    0.0000 C   0  0
   20.4326    9.6138    0.0000 C   0  0
   19.7101   10.0276    0.0000 C   0  0
   18.9877    9.6138    0.0000 C   0  0
   18.2652   10.0276    0.0000 C   0  0
   17.5428   10.0276    0.0000 C   0  0
   16.8203    9.6138    0.0000 C   0  0
   16.0978   10.0276    0.0000 C   0  0
   15.3754   10.0276    0.0000 C   0  0
   14.6529    9.6138    0.0000 C   0  0
   13.9304   10.0276    0.0000 C   0  0
   13.2080   10.0276    0.0000 C   0  0
   12.4855    9.6138    0.0000 C   0  0
   11.7631   10.0276    0.0000 C   0  0
   11.0406   10.0276    0.0000 C   0  0
   10.3181    9.6138    0.0000 C   0  0
    9.5957   10.0276    0.0000 C   0  0
    8.8732    9.6138    0.0000 C   0  0
    8.1507   10.0276    0.0000 C   0  0
    7.4283    9.6138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011520

> <Synonyms>
LMGL03011520

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011520

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24208

> <Molecular_Formula>
C62H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.84589

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7600    7.4018    0.0000 C   0  0
   20.0342    6.9839    0.0000 C   0  0  1  0  0  0
   19.3086    7.4018    0.0000 C   0  0
   18.5828    6.9839    0.0000 O   0  0
   17.8573    7.4018    0.0000 C   0  0
   17.8573    8.2404    0.0000 O   0  0
   19.6148    6.2583    0.0000 O   0  0
   18.8891    5.8389    0.0000 C   0  0
   18.8891    5.0000    0.0000 O   0  0
   18.1636    6.2583    0.0000 C   0  0
   17.1316    6.9839    0.0000 C   0  0
   20.7600    8.2397    0.0000 O   0  0
   21.3525    8.8323    0.0000 C   0  0
   21.3525    9.6703    0.0000 C   0  0
   22.0782    8.4132    0.0000 O   0  0
   17.4324    5.8389    0.0000 C   0  0
   16.7011    6.2583    0.0000 C   0  0
   15.9698    5.8389    0.0000 C   0  0
   15.2384    5.8389    0.0000 C   0  0
   14.5071    6.2583    0.0000 C   0  0
   13.7758    5.8389    0.0000 C   0  0
   13.0445    5.8389    0.0000 C   0  0
   12.3132    6.2583    0.0000 C   0  0
   11.5819    5.8389    0.0000 C   0  0
   10.8505    5.8389    0.0000 C   0  0
   10.1192    6.2583    0.0000 C   0  0
    9.3879    5.8389    0.0000 C   0  0
    8.6566    5.8389    0.0000 C   0  0
    7.9253    6.2583    0.0000 C   0  0
    7.1940    5.8389    0.0000 C   0  0
    6.4626    5.8389    0.0000 C   0  0
    5.7313    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   16.4004    7.4018    0.0000 C   0  0
   15.6691    6.9839    0.0000 C   0  0
   14.9378    7.4018    0.0000 C   0  0
   14.2065    6.9839    0.0000 C   0  0
   13.4752    7.4018    0.0000 C   0  0
   12.7438    6.9839    0.0000 C   0  0
   12.0125    7.4018    0.0000 C   0  0
   11.2812    7.4018    0.0000 C   0  0
   10.5499    6.9839    0.0000 C   0  0
    9.8186    7.4018    0.0000 C   0  0
    9.0873    6.9839    0.0000 C   0  0
    8.3559    7.4018    0.0000 C   0  0
    7.6246    6.9839    0.0000 C   0  0
    6.8933    7.4018    0.0000 C   0  0
   20.6218   10.0893    0.0000 C   0  0
   19.8904    9.6704    0.0000 C   0  0
   19.1591   10.0893    0.0000 C   0  0
   18.4278    9.6704    0.0000 C   0  0
   17.6965   10.0893    0.0000 C   0  0
   16.9652   10.0893    0.0000 C   0  0
   16.2338    9.6704    0.0000 C   0  0
   15.5025   10.0893    0.0000 C   0  0
   14.7712   10.0893    0.0000 C   0  0
   14.0399    9.6704    0.0000 C   0  0
   13.3086   10.0893    0.0000 C   0  0
   12.5773   10.0893    0.0000 C   0  0
   11.8459    9.6704    0.0000 C   0  0
   11.1146   10.0893    0.0000 C   0  0
   10.3833   10.0893    0.0000 C   0  0
    9.6520    9.6704    0.0000 C   0  0
    8.9207   10.0893    0.0000 C   0  0
    8.1894    9.6704    0.0000 C   0  0
    7.4580   10.0893    0.0000 C   0  0
    6.7267    9.6704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011521

> <Synonyms>
LMGL03011521

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011521

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24209

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6929    7.3915    0.0000 C   0  0
   19.9701    6.9755    0.0000 C   0  0  1  0  0  0
   19.2477    7.3915    0.0000 C   0  0
   18.5249    6.9755    0.0000 O   0  0
   17.8025    7.3915    0.0000 C   0  0
   17.8025    8.2266    0.0000 O   0  0
   19.5525    6.2529    0.0000 O   0  0
   18.8300    5.8353    0.0000 C   0  0
   18.8300    5.0000    0.0000 O   0  0
   18.1075    6.2529    0.0000 C   0  0
   17.0800    6.9755    0.0000 C   0  0
   20.6929    8.2259    0.0000 O   0  0
   21.2828    8.8160    0.0000 C   0  0
   21.2828    9.6504    0.0000 C   0  0
   22.0055    8.3987    0.0000 O   0  0
   17.3794    5.8353    0.0000 C   0  0
   16.6512    6.2529    0.0000 C   0  0
   15.9230    5.8353    0.0000 C   0  0
   15.1948    5.8353    0.0000 C   0  0
   14.4666    6.2529    0.0000 C   0  0
   13.7384    5.8353    0.0000 C   0  0
   13.0102    5.8353    0.0000 C   0  0
   12.2820    6.2529    0.0000 C   0  0
   11.5538    5.8353    0.0000 C   0  0
   10.8256    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3519    7.3915    0.0000 C   0  0
   15.6237    6.9755    0.0000 C   0  0
   14.8955    7.3915    0.0000 C   0  0
   14.1673    6.9755    0.0000 C   0  0
   13.4391    7.3915    0.0000 C   0  0
   12.7109    6.9755    0.0000 C   0  0
   11.9827    7.3915    0.0000 C   0  0
   11.2545    6.9755    0.0000 C   0  0
   10.5262    7.3915    0.0000 C   0  0
    9.7980    6.9755    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9755    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9755    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5552   10.0676    0.0000 C   0  0
   19.8270    9.6505    0.0000 C   0  0
   19.0988   10.0676    0.0000 C   0  0
   18.3706    9.6505    0.0000 C   0  0
   17.6424   10.0676    0.0000 C   0  0
   16.9142   10.0676    0.0000 C   0  0
   16.1860    9.6505    0.0000 C   0  0
   15.4578   10.0676    0.0000 C   0  0
   14.7296   10.0676    0.0000 C   0  0
   14.0014    9.6505    0.0000 C   0  0
   13.2732   10.0676    0.0000 C   0  0
   12.5450   10.0676    0.0000 C   0  0
   11.8168    9.6505    0.0000 C   0  0
   11.0886   10.0676    0.0000 C   0  0
   10.3604   10.0676    0.0000 C   0  0
    9.6322    9.6505    0.0000 C   0  0
    8.9040   10.0676    0.0000 C   0  0
    8.1758    9.6505    0.0000 C   0  0
    7.4476   10.0676    0.0000 C   0  0
    6.7194    9.6505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011522

> <Synonyms>
LMGL03011522

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011522

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24210

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6927    7.3915    0.0000 C   0  0
   19.9699    6.9754    0.0000 C   0  0  1  0  0  0
   19.2475    7.3915    0.0000 C   0  0
   18.5248    6.9754    0.0000 O   0  0
   17.8023    7.3915    0.0000 C   0  0
   17.8023    8.2266    0.0000 O   0  0
   19.5523    6.2529    0.0000 O   0  0
   18.8298    5.8353    0.0000 C   0  0
   18.8298    5.0000    0.0000 O   0  0
   18.1074    6.2529    0.0000 C   0  0
   17.0798    6.9754    0.0000 C   0  0
   20.6927    8.2259    0.0000 O   0  0
   21.2826    8.8159    0.0000 C   0  0
   21.2826    9.6503    0.0000 C   0  0
   22.0052    8.3986    0.0000 O   0  0
   17.3793    5.8353    0.0000 C   0  0
   16.6511    6.2529    0.0000 C   0  0
   15.9229    5.8353    0.0000 C   0  0
   15.1947    6.2529    0.0000 C   0  0
   14.4665    5.8353    0.0000 C   0  0
   13.7383    6.2529    0.0000 C   0  0
   13.0101    6.2529    0.0000 C   0  0
   12.2819    5.8353    0.0000 C   0  0
   11.5537    6.2529    0.0000 C   0  0
   10.8255    6.2529    0.0000 C   0  0
   10.0974    5.8353    0.0000 C   0  0
    9.3692    6.2529    0.0000 C   0  0
    8.6410    6.2529    0.0000 C   0  0
    7.9128    5.8353    0.0000 C   0  0
    7.1846    6.2529    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3517    7.3915    0.0000 C   0  0
   15.6235    6.9754    0.0000 C   0  0
   14.8953    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    7.3915    0.0000 C   0  0
   10.5262    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    6.9754    0.0000 C   0  0
    8.3416    7.3915    0.0000 C   0  0
    7.6134    6.9754    0.0000 C   0  0
    6.8852    7.3915    0.0000 C   0  0
    6.1570    6.9754    0.0000 C   0  0
   20.5550   10.0675    0.0000 C   0  0
   19.8268    9.6504    0.0000 C   0  0
   19.0986   10.0675    0.0000 C   0  0
   18.3704    9.6504    0.0000 C   0  0
   17.6422   10.0675    0.0000 C   0  0
   16.9140   10.0675    0.0000 C   0  0
   16.1859    9.6504    0.0000 C   0  0
   15.4577   10.0675    0.0000 C   0  0
   14.7295   10.0675    0.0000 C   0  0
   14.0013    9.6504    0.0000 C   0  0
   13.2731   10.0675    0.0000 C   0  0
   12.5449   10.0675    0.0000 C   0  0
   11.8167    9.6504    0.0000 C   0  0
   11.0885   10.0675    0.0000 C   0  0
   10.3603   10.0675    0.0000 C   0  0
    9.6321    9.6504    0.0000 C   0  0
    8.9039   10.0675    0.0000 C   0  0
    8.1757    9.6504    0.0000 C   0  0
    7.4475   10.0675    0.0000 C   0  0
    6.7193    9.6504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011523

> <Synonyms>
LMGL03011523

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011523

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24211

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6924    7.3915    0.0000 C   0  0
   19.9697    6.9754    0.0000 C   0  0  1  0  0  0
   19.2473    7.3915    0.0000 C   0  0
   18.5246    6.9754    0.0000 O   0  0
   17.8022    7.3915    0.0000 C   0  0
   17.8022    8.2266    0.0000 O   0  0
   19.5521    6.2529    0.0000 O   0  0
   18.8296    5.8353    0.0000 C   0  0
   18.8296    5.0000    0.0000 O   0  0
   18.1072    6.2529    0.0000 C   0  0
   17.0796    6.9754    0.0000 C   0  0
   20.6924    8.2259    0.0000 O   0  0
   21.2824    8.8159    0.0000 C   0  0
   21.2824    9.6503    0.0000 C   0  0
   22.0050    8.3986    0.0000 O   0  0
   17.3791    5.8353    0.0000 C   0  0
   16.6509    6.2529    0.0000 C   0  0
   15.9227    5.8353    0.0000 C   0  0
   15.1946    6.2529    0.0000 C   0  0
   14.4664    5.8353    0.0000 C   0  0
   13.7382    6.2529    0.0000 C   0  0
   13.0100    5.8353    0.0000 C   0  0
   12.2818    6.2529    0.0000 C   0  0
   11.5536    5.8353    0.0000 C   0  0
   10.8255    5.8353    0.0000 C   0  0
   10.0973    6.2529    0.0000 C   0  0
    9.3691    5.8353    0.0000 C   0  0
    8.6409    5.8353    0.0000 C   0  0
    7.9127    6.2529    0.0000 C   0  0
    7.1845    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3516    7.3915    0.0000 C   0  0
   15.6234    6.9754    0.0000 C   0  0
   14.8952    7.3915    0.0000 C   0  0
   14.1670    6.9754    0.0000 C   0  0
   13.4388    7.3915    0.0000 C   0  0
   12.7106    6.9754    0.0000 C   0  0
   11.9825    7.3915    0.0000 C   0  0
   11.2543    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7979    7.3915    0.0000 C   0  0
    9.0697    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5548   10.0674    0.0000 C   0  0
   19.8266    9.6504    0.0000 C   0  0
   19.0984   10.0674    0.0000 C   0  0
   18.3703    9.6504    0.0000 C   0  0
   17.6421   10.0674    0.0000 C   0  0
   16.9139   10.0674    0.0000 C   0  0
   16.1857    9.6504    0.0000 C   0  0
   15.4575   10.0674    0.0000 C   0  0
   14.7293   10.0674    0.0000 C   0  0
   14.0012    9.6504    0.0000 C   0  0
   13.2730   10.0674    0.0000 C   0  0
   12.5448   10.0674    0.0000 C   0  0
   11.8166    9.6504    0.0000 C   0  0
   11.0884   10.0674    0.0000 C   0  0
   10.3602   10.0674    0.0000 C   0  0
    9.6321    9.6504    0.0000 C   0  0
    8.9039   10.0674    0.0000 C   0  0
    8.1757    9.6504    0.0000 C   0  0
    7.4475   10.0674    0.0000 C   0  0
    6.7193    9.6504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011524

> <Synonyms>
LMGL03011524

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011524

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24212

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5977    7.3770    0.0000 C   0  0
   19.8793    6.9635    0.0000 C   0  0  1  0  0  0
   19.1613    7.3770    0.0000 C   0  0
   18.4429    6.9635    0.0000 O   0  0
   17.7248    7.3770    0.0000 C   0  0
   17.7248    8.2071    0.0000 O   0  0
   19.4642    6.2453    0.0000 O   0  0
   18.7461    5.8302    0.0000 C   0  0
   18.7461    5.0000    0.0000 O   0  0
   18.0280    6.2453    0.0000 C   0  0
   17.0067    6.9635    0.0000 C   0  0
   20.5977    8.2064    0.0000 O   0  0
   21.1840    8.7928    0.0000 C   0  0
   21.1840    9.6222    0.0000 C   0  0
   21.9023    8.3781    0.0000 O   0  0
   17.3043    5.8302    0.0000 C   0  0
   16.5806    6.2453    0.0000 C   0  0
   15.8568    5.8302    0.0000 C   0  0
   15.1330    6.2453    0.0000 C   0  0
   14.4092    5.8302    0.0000 C   0  0
   13.6854    6.2453    0.0000 C   0  0
   12.9616    5.8302    0.0000 C   0  0
   12.2379    6.2453    0.0000 C   0  0
   11.5141    5.8302    0.0000 C   0  0
   10.7903    5.8302    0.0000 C   0  0
   10.0665    6.2453    0.0000 C   0  0
    9.3427    5.8302    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1714    6.2453    0.0000 C   0  0
    6.4476    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2830    7.3770    0.0000 C   0  0
   15.5592    6.9635    0.0000 C   0  0
   14.8354    7.3770    0.0000 C   0  0
   14.1117    6.9635    0.0000 C   0  0
   13.3879    7.3770    0.0000 C   0  0
   12.6641    6.9635    0.0000 C   0  0
   11.9403    7.3770    0.0000 C   0  0
   11.2165    6.9635    0.0000 C   0  0
   10.4927    7.3770    0.0000 C   0  0
    9.7689    6.9635    0.0000 C   0  0
    9.0452    7.3770    0.0000 C   0  0
    8.3214    6.9635    0.0000 C   0  0
    7.5976    7.3770    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4609   10.0368    0.0000 C   0  0
   19.7371    9.6223    0.0000 C   0  0
   19.0133   10.0368    0.0000 C   0  0
   18.2895    9.6223    0.0000 C   0  0
   17.5657   10.0368    0.0000 C   0  0
   16.8419   10.0368    0.0000 C   0  0
   16.1181    9.6223    0.0000 C   0  0
   15.3944   10.0368    0.0000 C   0  0
   14.6706   10.0368    0.0000 C   0  0
   13.9468    9.6223    0.0000 C   0  0
   13.2230   10.0368    0.0000 C   0  0
   12.4992   10.0368    0.0000 C   0  0
   11.7754    9.6223    0.0000 C   0  0
   11.0516   10.0368    0.0000 C   0  0
   10.3279   10.0368    0.0000 C   0  0
    9.6041    9.6223    0.0000 C   0  0
    8.8803   10.0368    0.0000 C   0  0
    8.1565    9.6223    0.0000 C   0  0
    7.4327   10.0368    0.0000 C   0  0
    6.7089    9.6223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011525

> <Synonyms>
LMGL03011525

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011525

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24213

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5975    7.3770    0.0000 C   0  0
   19.8791    6.9634    0.0000 C   0  0  1  0  0  0
   19.1611    7.3770    0.0000 C   0  0
   18.4427    6.9634    0.0000 O   0  0
   17.7247    7.3770    0.0000 C   0  0
   17.7247    8.2070    0.0000 O   0  0
   19.4641    6.2453    0.0000 O   0  0
   18.7459    5.8302    0.0000 C   0  0
   18.7459    5.0000    0.0000 O   0  0
   18.0279    6.2453    0.0000 C   0  0
   17.0065    6.9634    0.0000 C   0  0
   20.5975    8.2063    0.0000 O   0  0
   21.1838    8.7928    0.0000 C   0  0
   21.1838    9.6221    0.0000 C   0  0
   21.9021    8.3780    0.0000 O   0  0
   17.3042    5.8302    0.0000 C   0  0
   16.5804    6.2453    0.0000 C   0  0
   15.8566    5.8302    0.0000 C   0  0
   15.1329    6.2453    0.0000 C   0  0
   14.4091    5.8302    0.0000 C   0  0
   13.6853    6.2453    0.0000 C   0  0
   12.9615    5.8302    0.0000 C   0  0
   12.2378    6.2453    0.0000 C   0  0
   11.5140    5.8302    0.0000 C   0  0
   10.7902    6.2453    0.0000 C   0  0
   10.0664    5.8302    0.0000 C   0  0
    9.3427    6.2453    0.0000 C   0  0
    8.6189    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2829    7.3770    0.0000 C   0  0
   15.5591    6.9634    0.0000 C   0  0
   14.8353    7.3770    0.0000 C   0  0
   14.1115    6.9634    0.0000 C   0  0
   13.3878    7.3770    0.0000 C   0  0
   12.6640    6.9634    0.0000 C   0  0
   11.9402    7.3770    0.0000 C   0  0
   11.2164    7.3770    0.0000 C   0  0
   10.4927    6.9634    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    6.9634    0.0000 C   0  0
    8.3213    7.3770    0.0000 C   0  0
    7.5976    6.9634    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
    6.1500    6.9634    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4607   10.0368    0.0000 C   0  0
   19.7369    9.6222    0.0000 C   0  0
   19.0131   10.0368    0.0000 C   0  0
   18.2893    9.6222    0.0000 C   0  0
   17.5655   10.0368    0.0000 C   0  0
   16.8418   10.0368    0.0000 C   0  0
   16.1180    9.6222    0.0000 C   0  0
   15.3942   10.0368    0.0000 C   0  0
   14.6704   10.0368    0.0000 C   0  0
   13.9467    9.6222    0.0000 C   0  0
   13.2229   10.0368    0.0000 C   0  0
   12.4991   10.0368    0.0000 C   0  0
   11.7753    9.6222    0.0000 C   0  0
   11.0516   10.0368    0.0000 C   0  0
   10.3278   10.0368    0.0000 C   0  0
    9.6040    9.6222    0.0000 C   0  0
    8.8802   10.0368    0.0000 C   0  0
    8.1565    9.6222    0.0000 C   0  0
    7.4327   10.0368    0.0000 C   0  0
    6.7089    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011526

> <Synonyms>
LMGL03011526

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011526

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24214

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2035    7.3821    0.0000 C   0  0
   19.4837    6.9676    0.0000 C   0  0  1  0  0  0
   18.7641    7.3821    0.0000 C   0  0
   18.0442    6.9676    0.0000 O   0  0
   17.3246    7.3821    0.0000 C   0  0
   17.3246    8.2139    0.0000 O   0  0
   19.0677    6.2479    0.0000 O   0  0
   18.3480    5.8320    0.0000 C   0  0
   18.3480    5.0000    0.0000 O   0  0
   17.6285    6.2479    0.0000 C   0  0
   16.6050    6.9676    0.0000 C   0  0
   20.2035    8.2132    0.0000 O   0  0
   20.7911    8.8009    0.0000 C   0  0
   20.7911    9.6320    0.0000 C   0  0
   21.5109    8.3852    0.0000 O   0  0
   16.9032    5.8320    0.0000 C   0  0
   16.1779    6.2479    0.0000 C   0  0
   15.4526    5.8320    0.0000 C   0  0
   14.7273    6.2479    0.0000 C   0  0
   14.0020    5.8320    0.0000 C   0  0
   13.2767    6.2479    0.0000 C   0  0
   12.5513    5.8320    0.0000 C   0  0
   11.8260    6.2479    0.0000 C   0  0
   11.1007    5.8320    0.0000 C   0  0
   10.3754    6.2479    0.0000 C   0  0
    9.6501    5.8320    0.0000 C   0  0
    8.9248    6.2479    0.0000 C   0  0
    8.1995    5.8320    0.0000 C   0  0
    7.4741    6.2479    0.0000 C   0  0
    6.7488    5.8320    0.0000 C   0  0
    6.0235    6.2479    0.0000 C   0  0
    5.2982    5.8320    0.0000 C   0  0
   15.8797    7.3821    0.0000 C   0  0
   15.1544    6.9676    0.0000 C   0  0
   14.4291    7.3821    0.0000 C   0  0
   13.7038    6.9676    0.0000 C   0  0
   12.9785    7.3821    0.0000 C   0  0
   12.2532    6.9676    0.0000 C   0  0
   11.5278    7.3821    0.0000 C   0  0
   10.8025    7.3821    0.0000 C   0  0
   10.0772    6.9676    0.0000 C   0  0
    9.3519    7.3821    0.0000 C   0  0
    8.6266    7.3821    0.0000 C   0  0
    7.9013    6.9676    0.0000 C   0  0
    7.1759    7.3821    0.0000 C   0  0
    6.4506    6.9676    0.0000 C   0  0
    5.7253    7.3821    0.0000 C   0  0
    5.0000    6.9676    0.0000 C   0  0
   20.0664   10.0475    0.0000 C   0  0
   19.3411    9.6321    0.0000 C   0  0
   18.6158   10.0475    0.0000 C   0  0
   17.8905    9.6321    0.0000 C   0  0
   17.1652   10.0475    0.0000 C   0  0
   16.4398   10.0475    0.0000 C   0  0
   15.7145    9.6321    0.0000 C   0  0
   14.9892   10.0475    0.0000 C   0  0
   14.2639   10.0475    0.0000 C   0  0
   13.5386    9.6321    0.0000 C   0  0
   12.8133   10.0475    0.0000 C   0  0
   12.0880   10.0475    0.0000 C   0  0
   11.3626    9.6321    0.0000 C   0  0
   10.6373   10.0475    0.0000 C   0  0
    9.9120   10.0475    0.0000 C   0  0
    9.1867    9.6321    0.0000 C   0  0
    8.4614   10.0475    0.0000 C   0  0
    7.7361    9.6321    0.0000 C   0  0
    7.0107   10.0475    0.0000 C   0  0
    6.2854    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011527

> <Synonyms>
LMGL03011527

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011527

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24215

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.3293    7.4018    0.0000 C   0  0
   19.6035    6.9839    0.0000 C   0  0  1  0  0  0
   18.8780    7.4018    0.0000 C   0  0
   18.1521    6.9839    0.0000 O   0  0
   17.4266    7.4018    0.0000 C   0  0
   17.4266    8.2404    0.0000 O   0  0
   19.1841    6.2583    0.0000 O   0  0
   18.4585    5.8389    0.0000 C   0  0
   18.4585    5.0000    0.0000 O   0  0
   17.7329    6.2583    0.0000 C   0  0
   16.7010    6.9839    0.0000 C   0  0
   20.3293    8.2397    0.0000 O   0  0
   20.9218    8.8323    0.0000 C   0  0
   20.9218    9.6703    0.0000 C   0  0
   21.6475    8.4132    0.0000 O   0  0
   17.0017    5.8389    0.0000 C   0  0
   16.2704    6.2583    0.0000 C   0  0
   15.5391    5.8389    0.0000 C   0  0
   14.8078    6.2583    0.0000 C   0  0
   14.0765    5.8389    0.0000 C   0  0
   13.3451    6.2583    0.0000 C   0  0
   12.6138    5.8389    0.0000 C   0  0
   11.8825    5.8389    0.0000 C   0  0
   11.1512    6.2583    0.0000 C   0  0
   10.4199    5.8389    0.0000 C   0  0
    9.6886    5.8389    0.0000 C   0  0
    8.9572    6.2583    0.0000 C   0  0
    8.2259    5.8389    0.0000 C   0  0
    7.4946    5.8389    0.0000 C   0  0
    6.7633    6.2583    0.0000 C   0  0
    6.0320    5.8389    0.0000 C   0  0
   15.9698    7.4018    0.0000 C   0  0
   15.2384    6.9839    0.0000 C   0  0
   14.5071    7.4018    0.0000 C   0  0
   13.7758    6.9839    0.0000 C   0  0
   13.0445    7.4018    0.0000 C   0  0
   12.3132    6.9839    0.0000 C   0  0
   11.5819    7.4018    0.0000 C   0  0
   10.8505    7.4018    0.0000 C   0  0
   10.1192    6.9839    0.0000 C   0  0
    9.3879    7.4018    0.0000 C   0  0
    8.6566    7.4018    0.0000 C   0  0
    7.9253    6.9839    0.0000 C   0  0
    7.1940    7.4018    0.0000 C   0  0
    6.4626    7.4018    0.0000 C   0  0
    5.7313    6.9839    0.0000 C   0  0
    5.0000    7.4018    0.0000 C   0  0
   20.1911   10.0893    0.0000 C   0  0
   19.4598    9.6704    0.0000 C   0  0
   18.7285   10.0893    0.0000 C   0  0
   17.9971    9.6704    0.0000 C   0  0
   17.2658   10.0893    0.0000 C   0  0
   16.5345   10.0893    0.0000 C   0  0
   15.8032    9.6704    0.0000 C   0  0
   15.0719   10.0893    0.0000 C   0  0
   14.3405   10.0893    0.0000 C   0  0
   13.6092    9.6704    0.0000 C   0  0
   12.8779   10.0893    0.0000 C   0  0
   12.1466   10.0893    0.0000 C   0  0
   11.4153    9.6704    0.0000 C   0  0
   10.6840   10.0893    0.0000 C   0  0
    9.9526   10.0893    0.0000 C   0  0
    9.2213    9.6704    0.0000 C   0  0
    8.4900   10.0893    0.0000 C   0  0
    7.7587    9.6704    0.0000 C   0  0
    7.0274   10.0893    0.0000 C   0  0
    6.2961    9.6704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011528

> <Synonyms>
LMGL03011528

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011528

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24216

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7601    7.4018    0.0000 C   0  0
   20.0343    6.9839    0.0000 C   0  0  1  0  0  0
   19.3088    7.4018    0.0000 C   0  0
   18.5829    6.9839    0.0000 O   0  0
   17.8574    7.4018    0.0000 C   0  0
   17.8574    8.2405    0.0000 O   0  0
   19.6149    6.2583    0.0000 O   0  0
   18.8893    5.8389    0.0000 C   0  0
   18.8893    5.0000    0.0000 O   0  0
   18.1637    6.2583    0.0000 C   0  0
   17.1318    6.9839    0.0000 C   0  0
   20.7601    8.2398    0.0000 O   0  0
   21.3526    8.8323    0.0000 C   0  0
   21.3526    9.6703    0.0000 C   0  0
   22.0784    8.4133    0.0000 O   0  0
   17.4325    5.8389    0.0000 C   0  0
   16.7012    6.2583    0.0000 C   0  0
   15.9699    5.8389    0.0000 C   0  0
   15.2385    5.8389    0.0000 C   0  0
   14.5072    6.2583    0.0000 C   0  0
   13.7759    5.8389    0.0000 C   0  0
   13.0446    5.8389    0.0000 C   0  0
   12.3132    6.2583    0.0000 C   0  0
   11.5819    5.8389    0.0000 C   0  0
   10.8506    5.8389    0.0000 C   0  0
   10.1193    6.2583    0.0000 C   0  0
    9.3879    5.8389    0.0000 C   0  0
    8.6566    5.8389    0.0000 C   0  0
    7.9253    6.2583    0.0000 C   0  0
    7.1940    5.8389    0.0000 C   0  0
    6.4626    5.8389    0.0000 C   0  0
    5.7313    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   16.4005    7.4018    0.0000 C   0  0
   15.6692    6.9839    0.0000 C   0  0
   14.9379    7.4018    0.0000 C   0  0
   14.2066    6.9839    0.0000 C   0  0
   13.4752    7.4018    0.0000 C   0  0
   12.7439    6.9839    0.0000 C   0  0
   12.0126    7.4018    0.0000 C   0  0
   11.2813    6.9839    0.0000 C   0  0
   10.5499    7.4018    0.0000 C   0  0
    9.8186    6.9839    0.0000 C   0  0
    9.0873    7.4018    0.0000 C   0  0
    8.3560    6.9839    0.0000 C   0  0
    7.6246    7.4018    0.0000 C   0  0
    6.8933    6.9839    0.0000 C   0  0
   20.6219   10.0893    0.0000 C   0  0
   19.8906    9.6704    0.0000 C   0  0
   19.1592   10.0893    0.0000 C   0  0
   18.4279    9.6704    0.0000 C   0  0
   17.6966   10.0893    0.0000 C   0  0
   16.9653   10.0893    0.0000 C   0  0
   16.2340    9.6704    0.0000 C   0  0
   15.5026   10.0893    0.0000 C   0  0
   14.7713   10.0893    0.0000 C   0  0
   14.0400    9.6704    0.0000 C   0  0
   13.3087   10.0893    0.0000 C   0  0
   12.5773   10.0893    0.0000 C   0  0
   11.8460    9.6704    0.0000 C   0  0
   11.1147   10.0893    0.0000 C   0  0
   10.3834   10.0893    0.0000 C   0  0
    9.6520    9.6704    0.0000 C   0  0
    8.9207   10.0893    0.0000 C   0  0
    8.1894   10.0893    0.0000 C   0  0
    7.4581    9.6704    0.0000 C   0  0
    6.7267   10.0893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011529

> <Synonyms>
LMGL03011529

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011529

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24217

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7599    7.4018    0.0000 C   0  0
   20.0341    6.9839    0.0000 C   0  0  1  0  0  0
   19.3086    7.4018    0.0000 C   0  0
   18.5827    6.9839    0.0000 O   0  0
   17.8572    7.4018    0.0000 C   0  0
   17.8572    8.2404    0.0000 O   0  0
   19.6147    6.2583    0.0000 O   0  0
   18.8891    5.8389    0.0000 C   0  0
   18.8891    5.0000    0.0000 O   0  0
   18.1636    6.2583    0.0000 C   0  0
   17.1316    6.9839    0.0000 C   0  0
   20.7599    8.2397    0.0000 O   0  0
   21.3524    8.8323    0.0000 C   0  0
   21.3524    9.6703    0.0000 C   0  0
   22.0781    8.4132    0.0000 O   0  0
   17.4323    5.8389    0.0000 C   0  0
   16.7010    6.2583    0.0000 C   0  0
   15.9697    5.8389    0.0000 C   0  0
   15.2384    5.8389    0.0000 C   0  0
   14.5071    6.2583    0.0000 C   0  0
   13.7758    5.8389    0.0000 C   0  0
   13.0445    5.8389    0.0000 C   0  0
   12.3131    6.2583    0.0000 C   0  0
   11.5818    5.8389    0.0000 C   0  0
   10.8505    5.8389    0.0000 C   0  0
   10.1192    6.2583    0.0000 C   0  0
    9.3879    5.8389    0.0000 C   0  0
    8.6566    5.8389    0.0000 C   0  0
    7.9253    6.2583    0.0000 C   0  0
    7.1939    5.8389    0.0000 C   0  0
    6.4626    6.2583    0.0000 C   0  0
    5.7313    5.8389    0.0000 C   0  0
    5.0000    6.2583    0.0000 C   0  0
   16.4004    7.4018    0.0000 C   0  0
   15.6691    6.9839    0.0000 C   0  0
   14.9377    7.4018    0.0000 C   0  0
   14.2064    6.9839    0.0000 C   0  0
   13.4751    7.4018    0.0000 C   0  0
   12.7438    6.9839    0.0000 C   0  0
   12.0125    7.4018    0.0000 C   0  0
   11.2812    7.4018    0.0000 C   0  0
   10.5499    6.9839    0.0000 C   0  0
    9.8185    7.4018    0.0000 C   0  0
    9.0872    6.9839    0.0000 C   0  0
    8.3559    7.4018    0.0000 C   0  0
    7.6246    6.9839    0.0000 C   0  0
    6.8933    7.4018    0.0000 C   0  0
   20.6217   10.0892    0.0000 C   0  0
   19.8904    9.6704    0.0000 C   0  0
   19.1591   10.0892    0.0000 C   0  0
   18.4277    9.6704    0.0000 C   0  0
   17.6964   10.0892    0.0000 C   0  0
   16.9651   10.0892    0.0000 C   0  0
   16.2338    9.6704    0.0000 C   0  0
   15.5025   10.0892    0.0000 C   0  0
   14.7712   10.0892    0.0000 C   0  0
   14.0399    9.6704    0.0000 C   0  0
   13.3085   10.0892    0.0000 C   0  0
   12.5772   10.0892    0.0000 C   0  0
   11.8459    9.6704    0.0000 C   0  0
   11.1146   10.0892    0.0000 C   0  0
   10.3833   10.0892    0.0000 C   0  0
    9.6520    9.6704    0.0000 C   0  0
    8.9207   10.0892    0.0000 C   0  0
    8.1893   10.0892    0.0000 C   0  0
    7.4580    9.6704    0.0000 C   0  0
    6.7267   10.0892    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011530

> <Synonyms>
LMGL03011530

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011530

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24218

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6928    7.3915    0.0000 C   0  0
   19.9701    6.9754    0.0000 C   0  0  1  0  0  0
   19.2476    7.3915    0.0000 C   0  0
   18.5249    6.9754    0.0000 O   0  0
   17.8025    7.3915    0.0000 C   0  0
   17.8025    8.2266    0.0000 O   0  0
   19.5525    6.2529    0.0000 O   0  0
   18.8299    5.8353    0.0000 C   0  0
   18.8299    5.0000    0.0000 O   0  0
   18.1075    6.2529    0.0000 C   0  0
   17.0799    6.9754    0.0000 C   0  0
   20.6928    8.2259    0.0000 O   0  0
   21.2827    8.8160    0.0000 C   0  0
   21.2827    9.6504    0.0000 C   0  0
   22.0054    8.3987    0.0000 O   0  0
   17.3794    5.8353    0.0000 C   0  0
   16.6512    6.2529    0.0000 C   0  0
   15.9230    5.8353    0.0000 C   0  0
   15.1948    6.2529    0.0000 C   0  0
   14.4666    5.8353    0.0000 C   0  0
   13.7384    6.2529    0.0000 C   0  0
   13.0102    6.2529    0.0000 C   0  0
   12.2820    5.8353    0.0000 C   0  0
   11.5538    6.2529    0.0000 C   0  0
   10.8256    6.2529    0.0000 C   0  0
   10.0974    5.8353    0.0000 C   0  0
    9.3692    6.2529    0.0000 C   0  0
    8.6410    6.2529    0.0000 C   0  0
    7.9128    5.8353    0.0000 C   0  0
    7.1846    6.2529    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3518    7.3915    0.0000 C   0  0
   15.6236    6.9754    0.0000 C   0  0
   14.8954    7.3915    0.0000 C   0  0
   14.1672    6.9754    0.0000 C   0  0
   13.4390    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    6.9754    0.0000 C   0  0
   10.5262    7.3915    0.0000 C   0  0
    9.7980    6.9754    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5551   10.0676    0.0000 C   0  0
   19.8269    9.6505    0.0000 C   0  0
   19.0987   10.0676    0.0000 C   0  0
   18.3706    9.6505    0.0000 C   0  0
   17.6424   10.0676    0.0000 C   0  0
   16.9142   10.0676    0.0000 C   0  0
   16.1860    9.6505    0.0000 C   0  0
   15.4578   10.0676    0.0000 C   0  0
   14.7296   10.0676    0.0000 C   0  0
   14.0014    9.6505    0.0000 C   0  0
   13.2732   10.0676    0.0000 C   0  0
   12.5450   10.0676    0.0000 C   0  0
   11.8168    9.6505    0.0000 C   0  0
   11.0886   10.0676    0.0000 C   0  0
   10.3604   10.0676    0.0000 C   0  0
    9.6322    9.6505    0.0000 C   0  0
    8.9040   10.0676    0.0000 C   0  0
    8.1758   10.0676    0.0000 C   0  0
    7.4476    9.6505    0.0000 C   0  0
    6.7194   10.0676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011531

> <Synonyms>
LMGL03011531

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011531

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24219

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6926    7.3915    0.0000 C   0  0
   19.9699    6.9754    0.0000 C   0  0  1  0  0  0
   19.2474    7.3915    0.0000 C   0  0
   18.5247    6.9754    0.0000 O   0  0
   17.8023    7.3915    0.0000 C   0  0
   17.8023    8.2266    0.0000 O   0  0
   19.5523    6.2529    0.0000 O   0  0
   18.8297    5.8353    0.0000 C   0  0
   18.8297    5.0000    0.0000 O   0  0
   18.1073    6.2529    0.0000 C   0  0
   17.0798    6.9754    0.0000 C   0  0
   20.6926    8.2259    0.0000 O   0  0
   21.2825    8.8159    0.0000 C   0  0
   21.2825    9.6503    0.0000 C   0  0
   22.0051    8.3986    0.0000 O   0  0
   17.3792    5.8353    0.0000 C   0  0
   16.6510    6.2529    0.0000 C   0  0
   15.9228    5.8353    0.0000 C   0  0
   15.1947    6.2529    0.0000 C   0  0
   14.4665    5.8353    0.0000 C   0  0
   13.7383    6.2529    0.0000 C   0  0
   13.0101    5.8353    0.0000 C   0  0
   12.2819    6.2529    0.0000 C   0  0
   11.5537    5.8353    0.0000 C   0  0
   10.8255    5.8353    0.0000 C   0  0
   10.0973    6.2529    0.0000 C   0  0
    9.3691    5.8353    0.0000 C   0  0
    8.6409    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3517    7.3915    0.0000 C   0  0
   15.6235    6.9754    0.0000 C   0  0
   14.8953    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7107    6.9754    0.0000 C   0  0
   11.9825    7.3915    0.0000 C   0  0
   11.2543    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    6.9754    0.0000 C   0  0
    8.3416    7.3915    0.0000 C   0  0
    7.6134    6.9754    0.0000 C   0  0
    6.8852    7.3915    0.0000 C   0  0
    6.1570    6.9754    0.0000 C   0  0
   20.5549   10.0675    0.0000 C   0  0
   19.8267    9.6504    0.0000 C   0  0
   19.0986   10.0675    0.0000 C   0  0
   18.3704    9.6504    0.0000 C   0  0
   17.6422   10.0675    0.0000 C   0  0
   16.9140   10.0675    0.0000 C   0  0
   16.1858    9.6504    0.0000 C   0  0
   15.4576   10.0675    0.0000 C   0  0
   14.7294   10.0675    0.0000 C   0  0
   14.0012    9.6504    0.0000 C   0  0
   13.2730   10.0675    0.0000 C   0  0
   12.5449   10.0675    0.0000 C   0  0
   11.8167    9.6504    0.0000 C   0  0
   11.0885   10.0675    0.0000 C   0  0
   10.3603   10.0675    0.0000 C   0  0
    9.6321    9.6504    0.0000 C   0  0
    8.9039   10.0675    0.0000 C   0  0
    8.1757   10.0675    0.0000 C   0  0
    7.4475    9.6504    0.0000 C   0  0
    6.7193   10.0675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011532

> <Synonyms>
LMGL03011532

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011532

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24220

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6924    7.3915    0.0000 C   0  0
   19.9697    6.9754    0.0000 C   0  0  1  0  0  0
   19.2472    7.3915    0.0000 C   0  0
   18.5245    6.9754    0.0000 O   0  0
   17.8021    7.3915    0.0000 C   0  0
   17.8021    8.2265    0.0000 O   0  0
   19.5521    6.2529    0.0000 O   0  0
   18.8295    5.8353    0.0000 C   0  0
   18.8295    5.0000    0.0000 O   0  0
   18.1071    6.2529    0.0000 C   0  0
   17.0796    6.9754    0.0000 C   0  0
   20.6924    8.2258    0.0000 O   0  0
   21.2823    8.8159    0.0000 C   0  0
   21.2823    9.6502    0.0000 C   0  0
   22.0049    8.3986    0.0000 O   0  0
   17.3791    5.8353    0.0000 C   0  0
   16.6509    6.2529    0.0000 C   0  0
   15.9227    5.8353    0.0000 C   0  0
   15.1945    6.2529    0.0000 C   0  0
   14.4663    5.8353    0.0000 C   0  0
   13.7382    6.2529    0.0000 C   0  0
   13.0100    5.8353    0.0000 C   0  0
   12.2818    6.2529    0.0000 C   0  0
   11.5536    5.8353    0.0000 C   0  0
   10.8254    5.8353    0.0000 C   0  0
   10.0973    6.2529    0.0000 C   0  0
    9.3691    5.8353    0.0000 C   0  0
    8.6409    6.2529    0.0000 C   0  0
    7.9127    5.8353    0.0000 C   0  0
    7.1845    6.2529    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3515    7.3915    0.0000 C   0  0
   15.6233    6.9754    0.0000 C   0  0
   14.8952    7.3915    0.0000 C   0  0
   14.1670    6.9754    0.0000 C   0  0
   13.4388    7.3915    0.0000 C   0  0
   12.7106    6.9754    0.0000 C   0  0
   11.9824    7.3915    0.0000 C   0  0
   11.2543    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7979    7.3915    0.0000 C   0  0
    9.0697    7.3915    0.0000 C   0  0
    8.3415    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5547   10.0674    0.0000 C   0  0
   19.8265    9.6503    0.0000 C   0  0
   19.0984   10.0674    0.0000 C   0  0
   18.3702    9.6503    0.0000 C   0  0
   17.6420   10.0674    0.0000 C   0  0
   16.9138   10.0674    0.0000 C   0  0
   16.1857    9.6503    0.0000 C   0  0
   15.4575   10.0674    0.0000 C   0  0
   14.7293   10.0674    0.0000 C   0  0
   14.0011    9.6503    0.0000 C   0  0
   13.2729   10.0674    0.0000 C   0  0
   12.5448   10.0674    0.0000 C   0  0
   11.8166    9.6503    0.0000 C   0  0
   11.0884   10.0674    0.0000 C   0  0
   10.3602   10.0674    0.0000 C   0  0
    9.6320    9.6503    0.0000 C   0  0
    8.9039   10.0674    0.0000 C   0  0
    8.1757   10.0674    0.0000 C   0  0
    7.4475    9.6503    0.0000 C   0  0
    6.7193   10.0674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011533

> <Synonyms>
LMGL03011533

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011533

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24221

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5976    7.3770    0.0000 C   0  0
   19.8792    6.9635    0.0000 C   0  0  1  0  0  0
   19.1612    7.3770    0.0000 C   0  0
   18.4428    6.9635    0.0000 O   0  0
   17.7248    7.3770    0.0000 C   0  0
   17.7248    8.2071    0.0000 O   0  0
   19.4642    6.2453    0.0000 O   0  0
   18.7460    5.8302    0.0000 C   0  0
   18.7460    5.0000    0.0000 O   0  0
   18.0280    6.2453    0.0000 C   0  0
   17.0066    6.9635    0.0000 C   0  0
   20.5976    8.2064    0.0000 O   0  0
   21.1840    8.7928    0.0000 C   0  0
   21.1840    9.6222    0.0000 C   0  0
   21.9022    8.3781    0.0000 O   0  0
   17.3043    5.8302    0.0000 C   0  0
   16.5805    6.2453    0.0000 C   0  0
   15.8567    5.8302    0.0000 C   0  0
   15.1329    6.2453    0.0000 C   0  0
   14.4092    5.8302    0.0000 C   0  0
   13.6854    6.2453    0.0000 C   0  0
   12.9616    5.8302    0.0000 C   0  0
   12.2378    6.2453    0.0000 C   0  0
   11.5140    5.8302    0.0000 C   0  0
   10.7903    6.2453    0.0000 C   0  0
   10.0665    5.8302    0.0000 C   0  0
    9.3427    6.2453    0.0000 C   0  0
    8.6189    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2830    7.3770    0.0000 C   0  0
   15.5592    6.9635    0.0000 C   0  0
   14.8354    7.3770    0.0000 C   0  0
   14.1116    6.9635    0.0000 C   0  0
   13.3878    7.3770    0.0000 C   0  0
   12.6640    6.9635    0.0000 C   0  0
   11.9403    7.3770    0.0000 C   0  0
   11.2165    6.9635    0.0000 C   0  0
   10.4927    7.3770    0.0000 C   0  0
    9.7689    6.9635    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3214    6.9635    0.0000 C   0  0
    7.5976    7.3770    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4608   10.0368    0.0000 C   0  0
   19.7370    9.6223    0.0000 C   0  0
   19.0132   10.0368    0.0000 C   0  0
   18.2894    9.6223    0.0000 C   0  0
   17.5657   10.0368    0.0000 C   0  0
   16.8419   10.0368    0.0000 C   0  0
   16.1181    9.6223    0.0000 C   0  0
   15.3943   10.0368    0.0000 C   0  0
   14.6705   10.0368    0.0000 C   0  0
   13.9467    9.6223    0.0000 C   0  0
   13.2230   10.0368    0.0000 C   0  0
   12.4992   10.0368    0.0000 C   0  0
   11.7754    9.6223    0.0000 C   0  0
   11.0516   10.0368    0.0000 C   0  0
   10.3278   10.0368    0.0000 C   0  0
    9.6041    9.6223    0.0000 C   0  0
    8.8803   10.0368    0.0000 C   0  0
    8.1565   10.0368    0.0000 C   0  0
    7.4327    9.6223    0.0000 C   0  0
    6.7089   10.0368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011534

> <Synonyms>
LMGL03011534

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011534

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24222

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2037    7.3821    0.0000 C   0  0
   19.4838    6.9676    0.0000 C   0  0  1  0  0  0
   18.7642    7.3821    0.0000 C   0  0
   18.0443    6.9676    0.0000 O   0  0
   17.3247    7.3821    0.0000 C   0  0
   17.3247    8.2139    0.0000 O   0  0
   19.0678    6.2480    0.0000 O   0  0
   18.3482    5.8320    0.0000 C   0  0
   18.3482    5.0000    0.0000 O   0  0
   17.6286    6.2480    0.0000 C   0  0
   16.6051    6.9676    0.0000 C   0  0
   20.2037    8.2132    0.0000 O   0  0
   20.7913    8.8009    0.0000 C   0  0
   20.7913    9.6320    0.0000 C   0  0
   21.5111    8.3852    0.0000 O   0  0
   16.9034    5.8320    0.0000 C   0  0
   16.1780    6.2480    0.0000 C   0  0
   15.4527    5.8320    0.0000 C   0  0
   14.7274    6.2480    0.0000 C   0  0
   14.0021    5.8320    0.0000 C   0  0
   13.2767    6.2480    0.0000 C   0  0
   12.5514    5.8320    0.0000 C   0  0
   11.8261    6.2480    0.0000 C   0  0
   11.1008    5.8320    0.0000 C   0  0
   10.3754    6.2480    0.0000 C   0  0
    9.6501    5.8320    0.0000 C   0  0
    8.9248    6.2480    0.0000 C   0  0
    8.1995    5.8320    0.0000 C   0  0
    7.4742    6.2480    0.0000 C   0  0
    6.7488    5.8320    0.0000 C   0  0
    6.0235    6.2480    0.0000 C   0  0
    5.2982    5.8320    0.0000 C   0  0
   15.8798    7.3821    0.0000 C   0  0
   15.1545    6.9676    0.0000 C   0  0
   14.4292    7.3821    0.0000 C   0  0
   13.7039    6.9676    0.0000 C   0  0
   12.9786    7.3821    0.0000 C   0  0
   12.2532    6.9676    0.0000 C   0  0
   11.5279    7.3821    0.0000 C   0  0
   10.8026    7.3821    0.0000 C   0  0
   10.0773    6.9676    0.0000 C   0  0
    9.3519    7.3821    0.0000 C   0  0
    8.6266    6.9676    0.0000 C   0  0
    7.9013    7.3821    0.0000 C   0  0
    7.1760    6.9676    0.0000 C   0  0
    6.4506    7.3821    0.0000 C   0  0
    5.7253    6.9676    0.0000 C   0  0
    5.0000    7.3821    0.0000 C   0  0
   20.0666   10.0475    0.0000 C   0  0
   19.3412    9.6321    0.0000 C   0  0
   18.6159   10.0475    0.0000 C   0  0
   17.8906    9.6321    0.0000 C   0  0
   17.1653   10.0475    0.0000 C   0  0
   16.4400   10.0475    0.0000 C   0  0
   15.7146    9.6321    0.0000 C   0  0
   14.9893   10.0475    0.0000 C   0  0
   14.2640   10.0475    0.0000 C   0  0
   13.5387    9.6321    0.0000 C   0  0
   12.8133   10.0475    0.0000 C   0  0
   12.0880   10.0475    0.0000 C   0  0
   11.3627    9.6321    0.0000 C   0  0
   10.6374   10.0475    0.0000 C   0  0
    9.9120   10.0475    0.0000 C   0  0
    9.1867    9.6321    0.0000 C   0  0
    8.4614   10.0475    0.0000 C   0  0
    7.7361   10.0475    0.0000 C   0  0
    7.0108    9.6321    0.0000 C   0  0
    6.2854   10.0475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011535

> <Synonyms>
LMGL03011535

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011535

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24223

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.3295    7.4018    0.0000 C   0  0
   19.6036    6.9839    0.0000 C   0  0  1  0  0  0
   18.8781    7.4018    0.0000 C   0  0
   18.1523    6.9839    0.0000 O   0  0
   17.4267    7.4018    0.0000 C   0  0
   17.4267    8.2405    0.0000 O   0  0
   19.1842    6.2583    0.0000 O   0  0
   18.4586    5.8389    0.0000 C   0  0
   18.4586    5.0000    0.0000 O   0  0
   17.7331    6.2583    0.0000 C   0  0
   16.7011    6.9839    0.0000 C   0  0
   20.3295    8.2398    0.0000 O   0  0
   20.9219    8.8323    0.0000 C   0  0
   20.9219    9.6703    0.0000 C   0  0
   21.6477    8.4133    0.0000 O   0  0
   17.0018    5.8389    0.0000 C   0  0
   16.2705    6.2583    0.0000 C   0  0
   15.5392    5.8389    0.0000 C   0  0
   14.8079    6.2583    0.0000 C   0  0
   14.0765    5.8389    0.0000 C   0  0
   13.3452    6.2583    0.0000 C   0  0
   12.6139    5.8389    0.0000 C   0  0
   11.8826    5.8389    0.0000 C   0  0
   11.1512    6.2583    0.0000 C   0  0
   10.4199    5.8389    0.0000 C   0  0
    9.6886    5.8389    0.0000 C   0  0
    8.9573    6.2583    0.0000 C   0  0
    8.2260    5.8389    0.0000 C   0  0
    7.4946    5.8389    0.0000 C   0  0
    6.7633    6.2583    0.0000 C   0  0
    6.0320    5.8389    0.0000 C   0  0
   15.9699    7.4018    0.0000 C   0  0
   15.2385    6.9839    0.0000 C   0  0
   14.5072    7.4018    0.0000 C   0  0
   13.7759    6.9839    0.0000 C   0  0
   13.0446    7.4018    0.0000 C   0  0
   12.3132    6.9839    0.0000 C   0  0
   11.5819    7.4018    0.0000 C   0  0
   10.8506    7.4018    0.0000 C   0  0
   10.1193    6.9839    0.0000 C   0  0
    9.3879    7.4018    0.0000 C   0  0
    8.6566    7.4018    0.0000 C   0  0
    7.9253    6.9839    0.0000 C   0  0
    7.1940    7.4018    0.0000 C   0  0
    6.4626    6.9839    0.0000 C   0  0
    5.7313    7.4018    0.0000 C   0  0
    5.0000    6.9839    0.0000 C   0  0
   20.1912   10.0893    0.0000 C   0  0
   19.4599    9.6704    0.0000 C   0  0
   18.7286   10.0893    0.0000 C   0  0
   17.9973    9.6704    0.0000 C   0  0
   17.2659   10.0893    0.0000 C   0  0
   16.5346   10.0893    0.0000 C   0  0
   15.8033    9.6704    0.0000 C   0  0
   15.0720   10.0893    0.0000 C   0  0
   14.3406   10.0893    0.0000 C   0  0
   13.6093    9.6704    0.0000 C   0  0
   12.8780   10.0893    0.0000 C   0  0
   12.1467   10.0893    0.0000 C   0  0
   11.4153    9.6704    0.0000 C   0  0
   10.6840   10.0893    0.0000 C   0  0
    9.9527   10.0893    0.0000 C   0  0
    9.2214    9.6704    0.0000 C   0  0
    8.4900   10.0893    0.0000 C   0  0
    7.7587   10.0893    0.0000 C   0  0
    7.0274    9.6704    0.0000 C   0  0
    6.2961   10.0893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011536

> <Synonyms>
LMGL03011536

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011536

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24224

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7601    7.4018    0.0000 C   0  0
   20.0342    6.9839    0.0000 C   0  0  1  0  0  0
   19.3087    7.4018    0.0000 C   0  0
   18.5829    6.9839    0.0000 O   0  0
   17.8573    7.4018    0.0000 C   0  0
   17.8573    8.2405    0.0000 O   0  0
   19.6148    6.2583    0.0000 O   0  0
   18.8892    5.8389    0.0000 C   0  0
   18.8892    5.0000    0.0000 O   0  0
   18.1637    6.2583    0.0000 C   0  0
   17.1317    6.9839    0.0000 C   0  0
   20.7601    8.2398    0.0000 O   0  0
   21.3525    8.8323    0.0000 C   0  0
   21.3525    9.6703    0.0000 C   0  0
   22.0783    8.4132    0.0000 O   0  0
   17.4325    5.8389    0.0000 C   0  0
   16.7011    6.2583    0.0000 C   0  0
   15.9698    5.8389    0.0000 C   0  0
   15.2385    5.8389    0.0000 C   0  0
   14.5072    6.2583    0.0000 C   0  0
   13.7758    5.8389    0.0000 C   0  0
   13.0445    5.8389    0.0000 C   0  0
   12.3132    6.2583    0.0000 C   0  0
   11.5819    5.8389    0.0000 C   0  0
   10.8506    5.8389    0.0000 C   0  0
   10.1192    6.2583    0.0000 C   0  0
    9.3879    5.8389    0.0000 C   0  0
    8.6566    5.8389    0.0000 C   0  0
    7.9253    6.2583    0.0000 C   0  0
    7.1940    5.8389    0.0000 C   0  0
    6.4626    6.2583    0.0000 C   0  0
    5.7313    5.8389    0.0000 C   0  0
    5.0000    6.2583    0.0000 C   0  0
   16.4005    7.4018    0.0000 C   0  0
   15.6692    6.9839    0.0000 C   0  0
   14.9378    7.4018    0.0000 C   0  0
   14.2065    6.9839    0.0000 C   0  0
   13.4752    7.4018    0.0000 C   0  0
   12.7439    6.9839    0.0000 C   0  0
   12.0126    7.4018    0.0000 C   0  0
   11.2812    6.9839    0.0000 C   0  0
   10.5499    7.4018    0.0000 C   0  0
    9.8186    6.9839    0.0000 C   0  0
    9.0873    7.4018    0.0000 C   0  0
    8.3560    6.9839    0.0000 C   0  0
    7.6246    7.4018    0.0000 C   0  0
    6.8933    6.9839    0.0000 C   0  0
   20.6218   10.0893    0.0000 C   0  0
   19.8905    9.6704    0.0000 C   0  0
   19.1592    9.6704    0.0000 C   0  0
   18.4279   10.0893    0.0000 C   0  0
   17.6965    9.6704    0.0000 C   0  0
   16.9652    9.6704    0.0000 C   0  0
   16.2339   10.0893    0.0000 C   0  0
   15.5026    9.6704    0.0000 C   0  0
   14.7713    9.6704    0.0000 C   0  0
   14.0399   10.0893    0.0000 C   0  0
   13.3086    9.6704    0.0000 C   0  0
   12.5773    9.6704    0.0000 C   0  0
   11.8460   10.0893    0.0000 C   0  0
   11.1147    9.6704    0.0000 C   0  0
   10.3833    9.6704    0.0000 C   0  0
    9.6520   10.0893    0.0000 C   0  0
    8.9207    9.6704    0.0000 C   0  0
    8.1894    9.6704    0.0000 C   0  0
    7.4580   10.0893    0.0000 C   0  0
    6.7267    9.6704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011537

> <Synonyms>
LMGL03011537

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011537

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24225

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7598    7.4017    0.0000 C   0  0
   20.0340    6.9839    0.0000 C   0  0  1  0  0  0
   19.3085    7.4017    0.0000 C   0  0
   18.5827    6.9839    0.0000 O   0  0
   17.8572    7.4017    0.0000 C   0  0
   17.8572    8.2404    0.0000 O   0  0
   19.6146    6.2583    0.0000 O   0  0
   18.8890    5.8389    0.0000 C   0  0
   18.8890    5.0000    0.0000 O   0  0
   18.1635    6.2583    0.0000 C   0  0
   17.1315    6.9839    0.0000 C   0  0
   20.7598    8.2397    0.0000 O   0  0
   21.3523    8.8323    0.0000 C   0  0
   21.3523    9.6702    0.0000 C   0  0
   22.0780    8.4132    0.0000 O   0  0
   17.4323    5.8389    0.0000 C   0  0
   16.7010    6.2583    0.0000 C   0  0
   15.9697    5.8389    0.0000 C   0  0
   15.2384    6.2583    0.0000 C   0  0
   14.5070    5.8389    0.0000 C   0  0
   13.7757    6.2583    0.0000 C   0  0
   13.0444    6.2583    0.0000 C   0  0
   12.3131    5.8389    0.0000 C   0  0
   11.5818    6.2583    0.0000 C   0  0
   10.8505    6.2583    0.0000 C   0  0
   10.1192    5.8389    0.0000 C   0  0
    9.3879    6.2583    0.0000 C   0  0
    8.6566    6.2583    0.0000 C   0  0
    7.9252    5.8389    0.0000 C   0  0
    7.1939    6.2583    0.0000 C   0  0
    6.4626    5.8389    0.0000 C   0  0
    5.7313    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   16.4003    7.4017    0.0000 C   0  0
   15.6690    6.9839    0.0000 C   0  0
   14.9377    7.4017    0.0000 C   0  0
   14.2064    6.9839    0.0000 C   0  0
   13.4751    7.4017    0.0000 C   0  0
   12.7438    6.9839    0.0000 C   0  0
   12.0125    7.4017    0.0000 C   0  0
   11.2811    7.4017    0.0000 C   0  0
   10.5498    6.9839    0.0000 C   0  0
    9.8185    7.4017    0.0000 C   0  0
    9.0872    6.9839    0.0000 C   0  0
    8.3559    7.4017    0.0000 C   0  0
    7.6246    6.9839    0.0000 C   0  0
    6.8933    7.4017    0.0000 C   0  0
   20.6216   10.0892    0.0000 C   0  0
   19.8903    9.6703    0.0000 C   0  0
   19.1590    9.6703    0.0000 C   0  0
   18.4277   10.0892    0.0000 C   0  0
   17.6964    9.6703    0.0000 C   0  0
   16.9651    9.6703    0.0000 C   0  0
   16.2337   10.0892    0.0000 C   0  0
   15.5024    9.6703    0.0000 C   0  0
   14.7711    9.6703    0.0000 C   0  0
   14.0398   10.0892    0.0000 C   0  0
   13.3085    9.6703    0.0000 C   0  0
   12.5772    9.6703    0.0000 C   0  0
   11.8459   10.0892    0.0000 C   0  0
   11.1146    9.6703    0.0000 C   0  0
   10.3833    9.6703    0.0000 C   0  0
    9.6519   10.0892    0.0000 C   0  0
    8.9206    9.6703    0.0000 C   0  0
    8.1893    9.6703    0.0000 C   0  0
    7.4580   10.0892    0.0000 C   0  0
    6.7267    9.6703    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011538

> <Synonyms>
LMGL03011538

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011538

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24226

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6927    7.3915    0.0000 C   0  0
   19.9700    6.9754    0.0000 C   0  0  1  0  0  0
   19.2476    7.3915    0.0000 C   0  0
   18.5248    6.9754    0.0000 O   0  0
   17.8024    7.3915    0.0000 C   0  0
   17.8024    8.2266    0.0000 O   0  0
   19.5524    6.2529    0.0000 O   0  0
   18.8299    5.8353    0.0000 C   0  0
   18.8299    5.0000    0.0000 O   0  0
   18.1074    6.2529    0.0000 C   0  0
   17.0799    6.9754    0.0000 C   0  0
   20.6927    8.2259    0.0000 O   0  0
   21.2827    8.8160    0.0000 C   0  0
   21.2827    9.6503    0.0000 C   0  0
   22.0053    8.3987    0.0000 O   0  0
   17.3793    5.8353    0.0000 C   0  0
   16.6511    6.2529    0.0000 C   0  0
   15.9229    5.8353    0.0000 C   0  0
   15.1947    6.2529    0.0000 C   0  0
   14.4665    5.8353    0.0000 C   0  0
   13.7384    6.2529    0.0000 C   0  0
   13.0102    5.8353    0.0000 C   0  0
   12.2820    6.2529    0.0000 C   0  0
   11.5538    5.8353    0.0000 C   0  0
   10.8256    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3518    7.3915    0.0000 C   0  0
   15.6236    6.9754    0.0000 C   0  0
   14.8954    7.3915    0.0000 C   0  0
   14.1672    6.9754    0.0000 C   0  0
   13.4390    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    6.9754    0.0000 C   0  0
   10.5262    7.3915    0.0000 C   0  0
    9.7980    6.9754    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5551   10.0675    0.0000 C   0  0
   19.8269    9.6504    0.0000 C   0  0
   19.0987    9.6504    0.0000 C   0  0
   18.3705   10.0675    0.0000 C   0  0
   17.6423    9.6504    0.0000 C   0  0
   16.9141    9.6504    0.0000 C   0  0
   16.1859   10.0675    0.0000 C   0  0
   15.4577    9.6504    0.0000 C   0  0
   14.7295    9.6504    0.0000 C   0  0
   14.0013   10.0675    0.0000 C   0  0
   13.2731    9.6504    0.0000 C   0  0
   12.5449    9.6504    0.0000 C   0  0
   11.8167   10.0675    0.0000 C   0  0
   11.0885    9.6504    0.0000 C   0  0
   10.3603    9.6504    0.0000 C   0  0
    9.6321   10.0675    0.0000 C   0  0
    8.9039    9.6504    0.0000 C   0  0
    8.1757    9.6504    0.0000 C   0  0
    7.4475   10.0675    0.0000 C   0  0
    6.7194    9.6504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011539

> <Synonyms>
LMGL03011539

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011539

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24227

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6925    7.3915    0.0000 C   0  0
   19.9698    6.9754    0.0000 C   0  0  1  0  0  0
   19.2474    7.3915    0.0000 C   0  0
   18.5246    6.9754    0.0000 O   0  0
   17.8022    7.3915    0.0000 C   0  0
   17.8022    8.2266    0.0000 O   0  0
   19.5522    6.2529    0.0000 O   0  0
   18.8297    5.8353    0.0000 C   0  0
   18.8297    5.0000    0.0000 O   0  0
   18.1073    6.2529    0.0000 C   0  0
   17.0797    6.9754    0.0000 C   0  0
   20.6925    8.2259    0.0000 O   0  0
   21.2824    8.8159    0.0000 C   0  0
   21.2824    9.6503    0.0000 C   0  0
   22.0051    8.3986    0.0000 O   0  0
   17.3792    5.8353    0.0000 C   0  0
   16.6510    6.2529    0.0000 C   0  0
   15.9228    5.8353    0.0000 C   0  0
   15.1946    6.2529    0.0000 C   0  0
   14.4664    5.8353    0.0000 C   0  0
   13.7382    6.2529    0.0000 C   0  0
   13.0100    5.8353    0.0000 C   0  0
   12.2819    6.2529    0.0000 C   0  0
   11.5537    5.8353    0.0000 C   0  0
   10.8255    5.8353    0.0000 C   0  0
   10.0973    6.2529    0.0000 C   0  0
    9.3691    5.8353    0.0000 C   0  0
    8.6409    6.2529    0.0000 C   0  0
    7.9127    5.8353    0.0000 C   0  0
    7.1846    6.2529    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3516    7.3915    0.0000 C   0  0
   15.6234    6.9754    0.0000 C   0  0
   14.8952    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7107    6.9754    0.0000 C   0  0
   11.9825    7.3915    0.0000 C   0  0
   11.2543    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7979    7.3915    0.0000 C   0  0
    9.0698    6.9754    0.0000 C   0  0
    8.3416    7.3915    0.0000 C   0  0
    7.6134    6.9754    0.0000 C   0  0
    6.8852    7.3915    0.0000 C   0  0
    6.1570    6.9754    0.0000 C   0  0
   20.5549   10.0675    0.0000 C   0  0
   19.8267    9.6504    0.0000 C   0  0
   19.0985    9.6504    0.0000 C   0  0
   18.3703   10.0675    0.0000 C   0  0
   17.6421    9.6504    0.0000 C   0  0
   16.9139    9.6504    0.0000 C   0  0
   16.1858   10.0675    0.0000 C   0  0
   15.4576    9.6504    0.0000 C   0  0
   14.7294    9.6504    0.0000 C   0  0
   14.0012   10.0675    0.0000 C   0  0
   13.2730    9.6504    0.0000 C   0  0
   12.5448    9.6504    0.0000 C   0  0
   11.8166   10.0675    0.0000 C   0  0
   11.0884    9.6504    0.0000 C   0  0
   10.3603    9.6504    0.0000 C   0  0
    9.6321   10.0675    0.0000 C   0  0
    8.9039    9.6504    0.0000 C   0  0
    8.1757    9.6504    0.0000 C   0  0
    7.4475   10.0675    0.0000 C   0  0
    6.7193    9.6504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011540

> <Synonyms>
LMGL03011540

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011540

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24228

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6923    7.3915    0.0000 C   0  0
   19.9696    6.9754    0.0000 C   0  0  1  0  0  0
   19.2472    7.3915    0.0000 C   0  0
   18.5245    6.9754    0.0000 O   0  0
   17.8021    7.3915    0.0000 C   0  0
   17.8021    8.2265    0.0000 O   0  0
   19.5520    6.2529    0.0000 O   0  0
   18.8295    5.8353    0.0000 C   0  0
   18.8295    5.0000    0.0000 O   0  0
   18.1071    6.2529    0.0000 C   0  0
   17.0795    6.9754    0.0000 C   0  0
   20.6923    8.2258    0.0000 O   0  0
   21.2822    8.8158    0.0000 C   0  0
   21.2822    9.6502    0.0000 C   0  0
   22.0048    8.3986    0.0000 O   0  0
   17.3790    5.8353    0.0000 C   0  0
   16.6508    6.2529    0.0000 C   0  0
   15.9226    5.8353    0.0000 C   0  0
   15.1945    6.2529    0.0000 C   0  0
   14.4663    5.8353    0.0000 C   0  0
   13.7381    6.2529    0.0000 C   0  0
   13.0099    5.8353    0.0000 C   0  0
   12.2818    6.2529    0.0000 C   0  0
   11.5536    5.8353    0.0000 C   0  0
   10.8254    6.2529    0.0000 C   0  0
   10.0972    5.8353    0.0000 C   0  0
    9.3691    6.2529    0.0000 C   0  0
    8.6409    5.8353    0.0000 C   0  0
    7.9127    6.2529    0.0000 C   0  0
    7.1845    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3515    7.3915    0.0000 C   0  0
   15.6233    6.9754    0.0000 C   0  0
   14.8951    7.3915    0.0000 C   0  0
   14.1669    6.9754    0.0000 C   0  0
   13.4388    7.3915    0.0000 C   0  0
   12.7106    6.9754    0.0000 C   0  0
   11.9824    7.3915    0.0000 C   0  0
   11.2542    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7979    7.3915    0.0000 C   0  0
    9.0697    7.3915    0.0000 C   0  0
    8.3415    6.9754    0.0000 C   0  0
    7.6133    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5547   10.0674    0.0000 C   0  0
   19.8265    9.6503    0.0000 C   0  0
   19.0983    9.6503    0.0000 C   0  0
   18.3701   10.0674    0.0000 C   0  0
   17.6420    9.6503    0.0000 C   0  0
   16.9138    9.6503    0.0000 C   0  0
   16.1856   10.0674    0.0000 C   0  0
   15.4574    9.6503    0.0000 C   0  0
   14.7292    9.6503    0.0000 C   0  0
   14.0011   10.0674    0.0000 C   0  0
   13.2729    9.6503    0.0000 C   0  0
   12.5447    9.6503    0.0000 C   0  0
   11.8165   10.0674    0.0000 C   0  0
   11.0884    9.6503    0.0000 C   0  0
   10.3602    9.6503    0.0000 C   0  0
    9.6320   10.0674    0.0000 C   0  0
    8.9038    9.6503    0.0000 C   0  0
    8.1757    9.6503    0.0000 C   0  0
    7.4475   10.0674    0.0000 C   0  0
    6.7193    9.6503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011541

> <Synonyms>
LMGL03011541

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011541

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24229

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2038    7.3821    0.0000 C   0  0
   19.4839    6.9677    0.0000 C   0  0  1  0  0  0
   18.7643    7.3821    0.0000 C   0  0
   18.0444    6.9677    0.0000 O   0  0
   17.3249    7.3821    0.0000 C   0  0
   17.3249    8.2139    0.0000 O   0  0
   19.0680    6.2480    0.0000 O   0  0
   18.3483    5.8320    0.0000 C   0  0
   18.3483    5.0000    0.0000 O   0  0
   17.6287    6.2480    0.0000 C   0  0
   16.6052    6.9677    0.0000 C   0  0
   20.2038    8.2132    0.0000 O   0  0
   20.7914    8.8009    0.0000 C   0  0
   20.7914    9.6320    0.0000 C   0  0
   21.5112    8.3853    0.0000 O   0  0
   16.9035    5.8320    0.0000 C   0  0
   16.1781    6.2480    0.0000 C   0  0
   15.4528    5.8320    0.0000 C   0  0
   14.7275    6.2480    0.0000 C   0  0
   14.0021    5.8320    0.0000 C   0  0
   13.2768    6.2480    0.0000 C   0  0
   12.5515    5.8320    0.0000 C   0  0
   11.8262    6.2480    0.0000 C   0  0
   11.1008    5.8320    0.0000 C   0  0
   10.3755    6.2480    0.0000 C   0  0
    9.6502    5.8320    0.0000 C   0  0
    8.9248    6.2480    0.0000 C   0  0
    8.1995    5.8320    0.0000 C   0  0
    7.4742    6.2480    0.0000 C   0  0
    6.7488    5.8320    0.0000 C   0  0
    6.0235    6.2480    0.0000 C   0  0
    5.2982    5.8320    0.0000 C   0  0
   15.8799    7.3821    0.0000 C   0  0
   15.1546    6.9677    0.0000 C   0  0
   14.4293    7.3821    0.0000 C   0  0
   13.7040    6.9677    0.0000 C   0  0
   12.9786    7.3821    0.0000 C   0  0
   12.2533    6.9677    0.0000 C   0  0
   11.5280    7.3821    0.0000 C   0  0
   10.8026    6.9677    0.0000 C   0  0
   10.0773    7.3821    0.0000 C   0  0
    9.3520    6.9677    0.0000 C   0  0
    8.6266    7.3821    0.0000 C   0  0
    7.9013    6.9677    0.0000 C   0  0
    7.1760    7.3821    0.0000 C   0  0
    6.4507    6.9677    0.0000 C   0  0
    5.7253    7.3821    0.0000 C   0  0
    5.0000    6.9677    0.0000 C   0  0
   20.0667   10.0476    0.0000 C   0  0
   19.3414    9.6321    0.0000 C   0  0
   18.6160    9.6321    0.0000 C   0  0
   17.8907   10.0476    0.0000 C   0  0
   17.1654    9.6321    0.0000 C   0  0
   16.4401    9.6321    0.0000 C   0  0
   15.7147   10.0476    0.0000 C   0  0
   14.9894    9.6321    0.0000 C   0  0
   14.2641    9.6321    0.0000 C   0  0
   13.5387   10.0476    0.0000 C   0  0
   12.8134    9.6321    0.0000 C   0  0
   12.0881    9.6321    0.0000 C   0  0
   11.3628   10.0476    0.0000 C   0  0
   10.6374    9.6321    0.0000 C   0  0
    9.9121    9.6321    0.0000 C   0  0
    9.1868   10.0476    0.0000 C   0  0
    8.4614    9.6321    0.0000 C   0  0
    7.7361    9.6321    0.0000 C   0  0
    7.0108   10.0476    0.0000 C   0  0
    6.2854    9.6321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011542

> <Synonyms>
LMGL03011542

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011542

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24230

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.3296    7.4018    0.0000 C   0  0
   19.6038    6.9839    0.0000 C   0  0  1  0  0  0
   18.8782    7.4018    0.0000 C   0  0
   18.1524    6.9839    0.0000 O   0  0
   17.4268    7.4018    0.0000 C   0  0
   17.4268    8.2405    0.0000 O   0  0
   19.1844    6.2583    0.0000 O   0  0
   18.4587    5.8389    0.0000 C   0  0
   18.4587    5.0000    0.0000 O   0  0
   17.7332    6.2583    0.0000 C   0  0
   16.7012    6.9839    0.0000 C   0  0
   20.3296    8.2398    0.0000 O   0  0
   20.9221    8.8324    0.0000 C   0  0
   20.9221    9.6704    0.0000 C   0  0
   21.6478    8.4133    0.0000 O   0  0
   17.0020    5.8389    0.0000 C   0  0
   16.2706    6.2583    0.0000 C   0  0
   15.5393    5.8389    0.0000 C   0  0
   14.8080    6.2583    0.0000 C   0  0
   14.0766    5.8389    0.0000 C   0  0
   13.3453    6.2583    0.0000 C   0  0
   12.6140    5.8389    0.0000 C   0  0
   11.8826    5.8389    0.0000 C   0  0
   11.1513    6.2583    0.0000 C   0  0
   10.4200    5.8389    0.0000 C   0  0
    9.6886    5.8389    0.0000 C   0  0
    8.9573    6.2583    0.0000 C   0  0
    8.2260    5.8389    0.0000 C   0  0
    7.4947    5.8389    0.0000 C   0  0
    6.7633    6.2583    0.0000 C   0  0
    6.0320    5.8389    0.0000 C   0  0
   15.9700    7.4018    0.0000 C   0  0
   15.2386    6.9839    0.0000 C   0  0
   14.5073    7.4018    0.0000 C   0  0
   13.7760    6.9839    0.0000 C   0  0
   13.0446    7.4018    0.0000 C   0  0
   12.3133    6.9839    0.0000 C   0  0
   11.5820    7.4018    0.0000 C   0  0
   10.8506    7.4018    0.0000 C   0  0
   10.1193    6.9839    0.0000 C   0  0
    9.3880    7.4018    0.0000 C   0  0
    8.6567    6.9839    0.0000 C   0  0
    7.9253    7.4018    0.0000 C   0  0
    7.1940    6.9839    0.0000 C   0  0
    6.4627    7.4018    0.0000 C   0  0
    5.7313    6.9839    0.0000 C   0  0
    5.0000    7.4018    0.0000 C   0  0
   20.1914   10.0894    0.0000 C   0  0
   19.4600    9.6705    0.0000 C   0  0
   18.7287    9.6705    0.0000 C   0  0
   17.9974   10.0894    0.0000 C   0  0
   17.2660    9.6705    0.0000 C   0  0
   16.5347    9.6705    0.0000 C   0  0
   15.8034   10.0894    0.0000 C   0  0
   15.0721    9.6705    0.0000 C   0  0
   14.3407    9.6705    0.0000 C   0  0
   13.6094   10.0894    0.0000 C   0  0
   12.8781    9.6705    0.0000 C   0  0
   12.1467    9.6705    0.0000 C   0  0
   11.4154   10.0894    0.0000 C   0  0
   10.6841    9.6705    0.0000 C   0  0
    9.9527    9.6705    0.0000 C   0  0
    9.2214   10.0894    0.0000 C   0  0
    8.4901    9.6705    0.0000 C   0  0
    7.7587    9.6705    0.0000 C   0  0
    7.0274   10.0894    0.0000 C   0  0
    6.2961    9.6705    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011543

> <Synonyms>
LMGL03011543

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011543

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24231

> <Molecular_Formula>
C61H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
926.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7163    7.3910    0.0000 C   0  0
   20.9938    6.9750    0.0000 C   0  0  1  0  0  0
   20.2715    7.3910    0.0000 C   0  0
   19.5490    6.9750    0.0000 O   0  0
   18.8267    7.3910    0.0000 C   0  0
   18.8267    8.2259    0.0000 O   0  0
   20.5763    6.2526    0.0000 O   0  0
   19.8539    5.8351    0.0000 C   0  0
   19.8539    5.0000    0.0000 O   0  0
   19.1317    6.2526    0.0000 C   0  0
   18.1043    6.9750    0.0000 C   0  0
   21.7163    8.2251    0.0000 O   0  0
   22.3061    8.8151    0.0000 C   0  0
   22.3061    9.6492    0.0000 C   0  0
   23.0286    8.3979    0.0000 O   0  0
   18.4037    5.8351    0.0000 C   0  0
   17.6757    6.2526    0.0000 C   0  0
   16.9477    5.8351    0.0000 C   0  0
   16.2197    6.2526    0.0000 C   0  0
   15.4916    5.8351    0.0000 C   0  0
   14.7636    6.2526    0.0000 C   0  0
   14.0356    6.2526    0.0000 C   0  0
   13.3076    5.8351    0.0000 C   0  0
   12.5795    6.2526    0.0000 C   0  0
   11.8515    6.2526    0.0000 C   0  0
   11.1235    5.8351    0.0000 C   0  0
   10.3955    6.2526    0.0000 C   0  0
    9.6674    6.2526    0.0000 C   0  0
    8.9394    5.8351    0.0000 C   0  0
    8.2114    6.2526    0.0000 C   0  0
    7.4834    5.8351    0.0000 C   0  0
    6.7553    6.2526    0.0000 C   0  0
    6.0273    5.8351    0.0000 C   0  0
   17.3764    7.3910    0.0000 C   0  0
   16.6484    6.9750    0.0000 C   0  0
   15.9204    7.3910    0.0000 C   0  0
   15.1923    6.9750    0.0000 C   0  0
   14.4643    7.3910    0.0000 C   0  0
   13.7363    6.9750    0.0000 C   0  0
   13.0083    7.3910    0.0000 C   0  0
   12.2802    6.9750    0.0000 C   0  0
   11.5522    7.3910    0.0000 C   0  0
   10.8242    7.3910    0.0000 C   0  0
   10.0962    6.9750    0.0000 C   0  0
    9.3681    7.3910    0.0000 C   0  0
    8.6401    7.3910    0.0000 C   0  0
    7.9121    6.9750    0.0000 C   0  0
    7.1841    7.3910    0.0000 C   0  0
    6.4560    6.9750    0.0000 C   0  0
    5.7280    7.3910    0.0000 C   0  0
    5.0000    6.9750    0.0000 C   0  0
   21.5787   10.0663    0.0000 C   0  0
   20.8507    9.6493    0.0000 C   0  0
   20.1227   10.0663    0.0000 C   0  0
   19.3947    9.6493    0.0000 C   0  0
   18.6666   10.0663    0.0000 C   0  0
   17.9386    9.6493    0.0000 C   0  0
   17.2106    9.6493    0.0000 C   0  0
   16.4826   10.0663    0.0000 C   0  0
   15.7545    9.6493    0.0000 C   0  0
   15.0265    9.6493    0.0000 C   0  0
   14.2985   10.0663    0.0000 C   0  0
   13.5705    9.6493    0.0000 C   0  0
   12.8424    9.6493    0.0000 C   0  0
   12.1144   10.0663    0.0000 C   0  0
   11.3864    9.6493    0.0000 C   0  0
   10.6584   10.0663    0.0000 C   0  0
    9.9303    9.6493    0.0000 C   0  0
    9.2023   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011545

> <Synonyms>
LMGL03011545

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011545

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24232

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7165    7.3910    0.0000 C   0  0
   20.9939    6.9750    0.0000 C   0  0  1  0  0  0
   20.2717    7.3910    0.0000 C   0  0
   19.5491    6.9750    0.0000 O   0  0
   18.8268    7.3910    0.0000 C   0  0
   18.8268    8.2259    0.0000 O   0  0
   20.5764    6.2526    0.0000 O   0  0
   19.8541    5.8351    0.0000 C   0  0
   19.8541    5.0000    0.0000 O   0  0
   19.1318    6.2526    0.0000 C   0  0
   18.1045    6.9750    0.0000 C   0  0
   21.7165    8.2252    0.0000 O   0  0
   22.3063    8.8151    0.0000 C   0  0
   22.3063    9.6493    0.0000 C   0  0
   23.0288    8.3979    0.0000 O   0  0
   18.4039    5.8351    0.0000 C   0  0
   17.6758    6.2526    0.0000 C   0  0
   16.9478    5.8351    0.0000 C   0  0
   16.2198    6.2526    0.0000 C   0  0
   15.4917    5.8351    0.0000 C   0  0
   14.7637    6.2526    0.0000 C   0  0
   14.0357    6.2526    0.0000 C   0  0
   13.3076    5.8351    0.0000 C   0  0
   12.5796    6.2526    0.0000 C   0  0
   11.8516    6.2526    0.0000 C   0  0
   11.1235    5.8351    0.0000 C   0  0
   10.3955    6.2526    0.0000 C   0  0
    9.6675    6.2526    0.0000 C   0  0
    8.9395    5.8351    0.0000 C   0  0
    8.2114    6.2526    0.0000 C   0  0
    7.4834    5.8351    0.0000 C   0  0
    6.7554    6.2526    0.0000 C   0  0
    6.0273    5.8351    0.0000 C   0  0
   17.3765    7.3910    0.0000 C   0  0
   16.6485    6.9750    0.0000 C   0  0
   15.9205    7.3910    0.0000 C   0  0
   15.1924    6.9750    0.0000 C   0  0
   14.4644    7.3910    0.0000 C   0  0
   13.7364    6.9750    0.0000 C   0  0
   13.0083    7.3910    0.0000 C   0  0
   12.2803    6.9750    0.0000 C   0  0
   11.5523    7.3910    0.0000 C   0  0
   10.8242    7.3910    0.0000 C   0  0
   10.0962    6.9750    0.0000 C   0  0
    9.3682    7.3910    0.0000 C   0  0
    8.6402    6.9750    0.0000 C   0  0
    7.9121    7.3910    0.0000 C   0  0
    7.1841    6.9750    0.0000 C   0  0
    6.4561    7.3910    0.0000 C   0  0
    5.7280    6.9750    0.0000 C   0  0
    5.0000    7.3910    0.0000 C   0  0
   21.5789   10.0664    0.0000 C   0  0
   20.8508    9.6494    0.0000 C   0  0
   20.1228   10.0664    0.0000 C   0  0
   19.3948   10.0664    0.0000 C   0  0
   18.6668    9.6494    0.0000 C   0  0
   17.9387   10.0664    0.0000 C   0  0
   17.2107   10.0664    0.0000 C   0  0
   16.4827    9.6494    0.0000 C   0  0
   15.7546   10.0664    0.0000 C   0  0
   15.0266   10.0664    0.0000 C   0  0
   14.2986    9.6494    0.0000 C   0  0
   13.5705   10.0664    0.0000 C   0  0
   12.8425   10.0664    0.0000 C   0  0
   12.1145    9.6494    0.0000 C   0  0
   11.3864   10.0664    0.0000 C   0  0
   10.6584    9.6494    0.0000 C   0  0
    9.9304   10.0664    0.0000 C   0  0
    9.2024    9.6494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011547

> <Synonyms>
LMGL03011547

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011547

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24233

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7163    7.3909    0.0000 C   0  0
   20.9937    6.9750    0.0000 C   0  0  1  0  0  0
   20.2715    7.3909    0.0000 C   0  0
   19.5489    6.9750    0.0000 O   0  0
   18.8266    7.3909    0.0000 C   0  0
   18.8266    8.2258    0.0000 O   0  0
   20.5762    6.2526    0.0000 O   0  0
   19.8539    5.8351    0.0000 C   0  0
   19.8539    5.0000    0.0000 O   0  0
   19.1316    6.2526    0.0000 C   0  0
   18.1043    6.9750    0.0000 C   0  0
   21.7163    8.2251    0.0000 O   0  0
   22.3061    8.8150    0.0000 C   0  0
   22.3061    9.6492    0.0000 C   0  0
   23.0285    8.3978    0.0000 O   0  0
   18.4037    5.8351    0.0000 C   0  0
   17.6757    6.2526    0.0000 C   0  0
   16.9476    5.8351    0.0000 C   0  0
   16.2196    6.2526    0.0000 C   0  0
   15.4916    5.8351    0.0000 C   0  0
   14.7636    6.2526    0.0000 C   0  0
   14.0356    5.8351    0.0000 C   0  0
   13.3075    6.2526    0.0000 C   0  0
   12.5795    5.8351    0.0000 C   0  0
   11.8515    5.8351    0.0000 C   0  0
   11.1235    6.2526    0.0000 C   0  0
   10.3954    5.8351    0.0000 C   0  0
    9.6674    5.8351    0.0000 C   0  0
    8.9394    6.2526    0.0000 C   0  0
    8.2114    5.8351    0.0000 C   0  0
    7.4834    6.2526    0.0000 C   0  0
    6.7553    5.8351    0.0000 C   0  0
    6.0273    6.2526    0.0000 C   0  0
   17.3764    7.3909    0.0000 C   0  0
   16.6483    6.9750    0.0000 C   0  0
   15.9203    7.3909    0.0000 C   0  0
   15.1923    6.9750    0.0000 C   0  0
   14.4643    7.3909    0.0000 C   0  0
   13.7363    6.9750    0.0000 C   0  0
   13.0082    7.3909    0.0000 C   0  0
   12.2802    6.9750    0.0000 C   0  0
   11.5522    7.3909    0.0000 C   0  0
   10.8242    7.3909    0.0000 C   0  0
   10.0961    6.9750    0.0000 C   0  0
    9.3681    7.3909    0.0000 C   0  0
    8.6401    7.3909    0.0000 C   0  0
    7.9121    6.9750    0.0000 C   0  0
    7.1841    7.3909    0.0000 C   0  0
    6.4560    6.9750    0.0000 C   0  0
    5.7280    7.3909    0.0000 C   0  0
    5.0000    6.9750    0.0000 C   0  0
   21.5787   10.0663    0.0000 C   0  0
   20.8506    9.6493    0.0000 C   0  0
   20.1226   10.0663    0.0000 C   0  0
   19.3946   10.0663    0.0000 C   0  0
   18.6666    9.6493    0.0000 C   0  0
   17.9386   10.0663    0.0000 C   0  0
   17.2105   10.0663    0.0000 C   0  0
   16.4825    9.6493    0.0000 C   0  0
   15.7545   10.0663    0.0000 C   0  0
   15.0265   10.0663    0.0000 C   0  0
   14.2984    9.6493    0.0000 C   0  0
   13.5704   10.0663    0.0000 C   0  0
   12.8424   10.0663    0.0000 C   0  0
   12.1144    9.6493    0.0000 C   0  0
   11.3864   10.0663    0.0000 C   0  0
   10.6583    9.6493    0.0000 C   0  0
    9.9303   10.0663    0.0000 C   0  0
    9.2023    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011548

> <Synonyms>
LMGL03011548

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011548

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24234

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8559    7.4164    0.0000 C   0  0
   20.1257    6.9960    0.0000 C   0  0  1  0  0  0
   19.3957    7.4164    0.0000 C   0  0
   18.6655    6.9960    0.0000 O   0  0
   17.9355    7.4164    0.0000 C   0  0
   17.9355    8.2602    0.0000 O   0  0
   19.7037    6.2659    0.0000 O   0  0
   18.9737    5.8440    0.0000 C   0  0
   18.9737    5.0000    0.0000 O   0  0
   18.2437    6.2659    0.0000 C   0  0
   17.2055    6.9960    0.0000 C   0  0
   20.8559    8.2595    0.0000 O   0  0
   21.4520    8.8556    0.0000 C   0  0
   21.4520    9.6987    0.0000 C   0  0
   22.1821    8.4340    0.0000 O   0  0
   17.5081    5.8440    0.0000 C   0  0
   16.7723    6.2659    0.0000 C   0  0
   16.0365    5.8440    0.0000 C   0  0
   15.3008    5.8440    0.0000 C   0  0
   14.5650    6.2659    0.0000 C   0  0
   13.8292    5.8440    0.0000 C   0  0
   13.0935    5.8440    0.0000 C   0  0
   12.3577    6.2659    0.0000 C   0  0
   11.6219    5.8440    0.0000 C   0  0
   10.8861    5.8440    0.0000 C   0  0
   10.1504    6.2659    0.0000 C   0  0
    9.4146    5.8440    0.0000 C   0  0
    8.6788    5.8440    0.0000 C   0  0
    7.9431    6.2659    0.0000 C   0  0
    7.2073    5.8440    0.0000 C   0  0
    6.4715    5.8440    0.0000 C   0  0
    5.7358    6.2659    0.0000 C   0  0
    5.0000    5.8440    0.0000 C   0  0
   16.4698    7.4164    0.0000 C   0  0
   15.7340    6.9960    0.0000 C   0  0
   14.9983    7.4164    0.0000 C   0  0
   14.2625    6.9960    0.0000 C   0  0
   13.5267    7.4164    0.0000 C   0  0
   12.7910    6.9960    0.0000 C   0  0
   12.0552    7.4164    0.0000 C   0  0
   11.3194    7.4164    0.0000 C   0  0
   10.5837    6.9960    0.0000 C   0  0
    9.8479    7.4164    0.0000 C   0  0
    9.1121    7.4164    0.0000 C   0  0
    8.3764    6.9960    0.0000 C   0  0
    7.6406    7.4164    0.0000 C   0  0
    6.9048    7.4164    0.0000 C   0  0
    6.1691    6.9960    0.0000 C   0  0
    5.4333    7.4164    0.0000 C   0  0
   20.7168   10.1202    0.0000 C   0  0
   19.9811    9.6988    0.0000 C   0  0
   19.2453   10.1202    0.0000 C   0  0
   18.5095   10.1202    0.0000 C   0  0
   17.7738    9.6988    0.0000 C   0  0
   17.0380   10.1202    0.0000 C   0  0
   16.3022   10.1202    0.0000 C   0  0
   15.5665    9.6988    0.0000 C   0  0
   14.8307   10.1202    0.0000 C   0  0
   14.0949   10.1202    0.0000 C   0  0
   13.3592    9.6988    0.0000 C   0  0
   12.6234   10.1202    0.0000 C   0  0
   11.8876   10.1202    0.0000 C   0  0
   11.1518    9.6988    0.0000 C   0  0
   10.4161   10.1202    0.0000 C   0  0
    9.6803   10.1202    0.0000 C   0  0
    8.9445    9.6988    0.0000 C   0  0
    8.2088   10.1202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011549

> <Synonyms>
LMGL03011549

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011549

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24235

> <Molecular_Formula>
C61H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.68939

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.0242    7.3963    0.0000 C   0  0
   20.3000    6.9794    0.0000 C   0  0  1  0  0  0
   19.5762    7.3963    0.0000 C   0  0
   18.8520    6.9794    0.0000 O   0  0
   18.1281    7.3963    0.0000 C   0  0
   18.1281    8.2331    0.0000 O   0  0
   19.8816    6.2554    0.0000 O   0  0
   19.1576    5.8370    0.0000 C   0  0
   19.1576    5.0000    0.0000 O   0  0
   18.4337    6.2554    0.0000 C   0  0
   17.4041    6.9794    0.0000 C   0  0
   21.0242    8.2324    0.0000 O   0  0
   21.6154    8.8236    0.0000 C   0  0
   21.6154    9.6597    0.0000 C   0  0
   22.3394    8.4055    0.0000 O   0  0
   17.7042    5.8370    0.0000 C   0  0
   16.9745    6.2554    0.0000 C   0  0
   16.2449    5.8370    0.0000 C   0  0
   15.5152    5.8370    0.0000 C   0  0
   14.7855    6.2554    0.0000 C   0  0
   14.0559    5.8370    0.0000 C   0  0
   13.3262    5.8370    0.0000 C   0  0
   12.5966    6.2554    0.0000 C   0  0
   11.8669    5.8370    0.0000 C   0  0
   11.1372    5.8370    0.0000 C   0  0
   10.4076    6.2554    0.0000 C   0  0
    9.6779    5.8370    0.0000 C   0  0
    8.9483    5.8370    0.0000 C   0  0
    8.2186    6.2554    0.0000 C   0  0
    7.4889    5.8370    0.0000 C   0  0
    6.7593    6.2554    0.0000 C   0  0
    6.0296    5.8370    0.0000 C   0  0
    5.3000    6.2554    0.0000 C   0  0
   16.6745    7.3963    0.0000 C   0  0
   15.9449    6.9794    0.0000 C   0  0
   15.2152    7.3963    0.0000 C   0  0
   14.4856    6.9794    0.0000 C   0  0
   13.7559    7.3963    0.0000 C   0  0
   13.0263    6.9794    0.0000 C   0  0
   12.2966    7.3963    0.0000 C   0  0
   11.5669    6.9794    0.0000 C   0  0
   10.8373    7.3963    0.0000 C   0  0
   10.1076    6.9794    0.0000 C   0  0
    9.3780    7.3963    0.0000 C   0  0
    8.6483    6.9794    0.0000 C   0  0
    7.9186    7.3963    0.0000 C   0  0
    7.1890    6.9794    0.0000 C   0  0
    6.4593    7.3963    0.0000 C   0  0
    5.7297    6.9794    0.0000 C   0  0
    5.0000    7.3963    0.0000 C   0  0
   20.8863   10.0777    0.0000 C   0  0
   20.1566    9.6598    0.0000 C   0  0
   19.4270   10.0777    0.0000 C   0  0
   18.6973   10.0777    0.0000 C   0  0
   17.9677    9.6598    0.0000 C   0  0
   17.2380   10.0777    0.0000 C   0  0
   16.5084   10.0777    0.0000 C   0  0
   15.7787    9.6598    0.0000 C   0  0
   15.0490   10.0777    0.0000 C   0  0
   14.3194   10.0777    0.0000 C   0  0
   13.5897    9.6598    0.0000 C   0  0
   12.8601   10.0777    0.0000 C   0  0
   12.1304   10.0777    0.0000 C   0  0
   11.4007    9.6598    0.0000 C   0  0
   10.6711   10.0777    0.0000 C   0  0
    9.9414   10.0777    0.0000 C   0  0
    9.2118    9.6598    0.0000 C   0  0
    8.4821   10.0777    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011550

> <Synonyms>
LMGL03011550

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011550

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24236

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7166    7.3910    0.0000 C   0  0
   20.9941    6.9750    0.0000 C   0  0  1  0  0  0
   20.2718    7.3910    0.0000 C   0  0
   19.5492    6.9750    0.0000 O   0  0
   18.8269    7.3910    0.0000 C   0  0
   18.8269    8.2259    0.0000 O   0  0
   20.5766    6.2526    0.0000 O   0  0
   19.8542    5.8351    0.0000 C   0  0
   19.8542    5.0000    0.0000 O   0  0
   19.1319    6.2526    0.0000 C   0  0
   18.1046    6.9750    0.0000 C   0  0
   21.7166    8.2252    0.0000 O   0  0
   22.3065    8.8151    0.0000 C   0  0
   22.3065    9.6493    0.0000 C   0  0
   23.0289    8.3979    0.0000 O   0  0
   18.4040    5.8351    0.0000 C   0  0
   17.6759    6.2526    0.0000 C   0  0
   16.9479    5.8351    0.0000 C   0  0
   16.2199    6.2526    0.0000 C   0  0
   15.4918    5.8351    0.0000 C   0  0
   14.7638    6.2526    0.0000 C   0  0
   14.0358    6.2526    0.0000 C   0  0
   13.3077    5.8351    0.0000 C   0  0
   12.5797    6.2526    0.0000 C   0  0
   11.8516    6.2526    0.0000 C   0  0
   11.1236    5.8351    0.0000 C   0  0
   10.3956    6.2526    0.0000 C   0  0
    9.6675    6.2526    0.0000 C   0  0
    8.9395    5.8351    0.0000 C   0  0
    8.2115    6.2526    0.0000 C   0  0
    7.4834    5.8351    0.0000 C   0  0
    6.7554    6.2526    0.0000 C   0  0
    6.0273    5.8351    0.0000 C   0  0
   17.3766    7.3910    0.0000 C   0  0
   16.6486    6.9750    0.0000 C   0  0
   15.9206    7.3910    0.0000 C   0  0
   15.1925    6.9750    0.0000 C   0  0
   14.4645    7.3910    0.0000 C   0  0
   13.7364    6.9750    0.0000 C   0  0
   13.0084    7.3910    0.0000 C   0  0
   12.2804    6.9750    0.0000 C   0  0
   11.5523    7.3910    0.0000 C   0  0
   10.8243    6.9750    0.0000 C   0  0
   10.0963    7.3910    0.0000 C   0  0
    9.3682    6.9750    0.0000 C   0  0
    8.6402    7.3910    0.0000 C   0  0
    7.9121    6.9750    0.0000 C   0  0
    7.1841    7.3910    0.0000 C   0  0
    6.4561    6.9750    0.0000 C   0  0
    5.7280    7.3910    0.0000 C   0  0
    5.0000    6.9750    0.0000 C   0  0
   21.5790   10.0664    0.0000 C   0  0
   20.8510    9.6494    0.0000 C   0  0
   20.1229   10.0664    0.0000 C   0  0
   19.3949   10.0664    0.0000 C   0  0
   18.6669    9.6494    0.0000 C   0  0
   17.9388   10.0664    0.0000 C   0  0
   17.2108   10.0664    0.0000 C   0  0
   16.4828    9.6494    0.0000 C   0  0
   15.7547   10.0664    0.0000 C   0  0
   15.0267   10.0664    0.0000 C   0  0
   14.2987    9.6494    0.0000 C   0  0
   13.5706   10.0664    0.0000 C   0  0
   12.8426   10.0664    0.0000 C   0  0
   12.1145    9.6494    0.0000 C   0  0
   11.3865   10.0664    0.0000 C   0  0
   10.6585   10.0664    0.0000 C   0  0
    9.9304    9.6494    0.0000 C   0  0
    9.2024   10.0664    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011551

> <Synonyms>
LMGL03011551

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011551

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24237

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7164    7.3910    0.0000 C   0  0
   20.9939    6.9750    0.0000 C   0  0  1  0  0  0
   20.2716    7.3910    0.0000 C   0  0
   19.5490    6.9750    0.0000 O   0  0
   18.8268    7.3910    0.0000 C   0  0
   18.8268    8.2259    0.0000 O   0  0
   20.5764    6.2526    0.0000 O   0  0
   19.8540    5.8351    0.0000 C   0  0
   19.8540    5.0000    0.0000 O   0  0
   19.1317    6.2526    0.0000 C   0  0
   18.1044    6.9750    0.0000 C   0  0
   21.7164    8.2252    0.0000 O   0  0
   22.3062    8.8151    0.0000 C   0  0
   22.3062    9.6493    0.0000 C   0  0
   23.0287    8.3979    0.0000 O   0  0
   18.4038    5.8351    0.0000 C   0  0
   17.6758    6.2526    0.0000 C   0  0
   16.9477    5.8351    0.0000 C   0  0
   16.2197    6.2526    0.0000 C   0  0
   15.4917    5.8351    0.0000 C   0  0
   14.7637    6.2526    0.0000 C   0  0
   14.0356    5.8351    0.0000 C   0  0
   13.3076    6.2526    0.0000 C   0  0
   12.5796    5.8351    0.0000 C   0  0
   11.8515    5.8351    0.0000 C   0  0
   11.1235    6.2526    0.0000 C   0  0
   10.3955    5.8351    0.0000 C   0  0
    9.6675    5.8351    0.0000 C   0  0
    8.9394    6.2526    0.0000 C   0  0
    8.2114    5.8351    0.0000 C   0  0
    7.4834    6.2526    0.0000 C   0  0
    6.7554    5.8351    0.0000 C   0  0
    6.0273    6.2526    0.0000 C   0  0
   17.3765    7.3910    0.0000 C   0  0
   16.6484    6.9750    0.0000 C   0  0
   15.9204    7.3910    0.0000 C   0  0
   15.1924    6.9750    0.0000 C   0  0
   14.4644    7.3910    0.0000 C   0  0
   13.7363    6.9750    0.0000 C   0  0
   13.0083    7.3910    0.0000 C   0  0
   12.2803    6.9750    0.0000 C   0  0
   11.5522    7.3910    0.0000 C   0  0
   10.8242    7.3910    0.0000 C   0  0
   10.0962    6.9750    0.0000 C   0  0
    9.3682    7.3910    0.0000 C   0  0
    8.6401    6.9750    0.0000 C   0  0
    7.9121    7.3910    0.0000 C   0  0
    7.1841    6.9750    0.0000 C   0  0
    6.4561    7.3910    0.0000 C   0  0
    5.7280    6.9750    0.0000 C   0  0
    5.0000    7.3910    0.0000 C   0  0
   21.5788   10.0664    0.0000 C   0  0
   20.8508    9.6494    0.0000 C   0  0
   20.1227   10.0664    0.0000 C   0  0
   19.3947   10.0664    0.0000 C   0  0
   18.6667    9.6494    0.0000 C   0  0
   17.9387   10.0664    0.0000 C   0  0
   17.2106   10.0664    0.0000 C   0  0
   16.4826    9.6494    0.0000 C   0  0
   15.7546   10.0664    0.0000 C   0  0
   15.0266   10.0664    0.0000 C   0  0
   14.2985    9.6494    0.0000 C   0  0
   13.5705   10.0664    0.0000 C   0  0
   12.8425   10.0664    0.0000 C   0  0
   12.1144    9.6494    0.0000 C   0  0
   11.3864   10.0664    0.0000 C   0  0
   10.6584   10.0664    0.0000 C   0  0
    9.9304    9.6494    0.0000 C   0  0
    9.2023   10.0664    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011552

> <Synonyms>
LMGL03011552

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011552

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24238

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.1956    7.3587    0.0000 C   0  0
   20.4828    6.9483    0.0000 C   0  0  1  0  0  0
   19.7703    7.3587    0.0000 C   0  0
   19.0575    6.9483    0.0000 O   0  0
   18.3449    7.3587    0.0000 C   0  0
   18.3449    8.1823    0.0000 O   0  0
   20.0709    6.2357    0.0000 O   0  0
   19.3583    5.8238    0.0000 C   0  0
   19.3583    5.0000    0.0000 O   0  0
   18.6458    6.2357    0.0000 C   0  0
   17.6323    6.9483    0.0000 C   0  0
   21.1956    8.1816    0.0000 O   0  0
   21.7775    8.7636    0.0000 C   0  0
   21.7775    9.5865    0.0000 C   0  0
   22.4902    8.3520    0.0000 O   0  0
   17.9277    5.8238    0.0000 C   0  0
   17.2095    6.2357    0.0000 C   0  0
   16.4913    5.8238    0.0000 C   0  0
   15.7731    6.2357    0.0000 C   0  0
   15.0549    5.8238    0.0000 C   0  0
   14.3367    6.2357    0.0000 C   0  0
   13.6185    5.8238    0.0000 C   0  0
   12.9003    6.2357    0.0000 C   0  0
   12.1821    5.8238    0.0000 C   0  0
   11.4638    6.2357    0.0000 C   0  0
   10.7456    5.8238    0.0000 C   0  0
   10.0274    6.2357    0.0000 C   0  0
    9.3092    5.8238    0.0000 C   0  0
    8.5910    6.2357    0.0000 C   0  0
    7.8728    5.8238    0.0000 C   0  0
    7.1546    6.2357    0.0000 C   0  0
    6.4364    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.9142    7.3587    0.0000 C   0  0
   16.1960    6.9483    0.0000 C   0  0
   15.4778    7.3587    0.0000 C   0  0
   14.7596    6.9483    0.0000 C   0  0
   14.0414    7.3587    0.0000 C   0  0
   13.3232    6.9483    0.0000 C   0  0
   12.6050    7.3587    0.0000 C   0  0
   11.8868    7.3587    0.0000 C   0  0
   11.1686    6.9483    0.0000 C   0  0
   10.4504    7.3587    0.0000 C   0  0
    9.7322    6.9483    0.0000 C   0  0
    9.0140    7.3587    0.0000 C   0  0
    8.2958    6.9483    0.0000 C   0  0
    7.5776    7.3587    0.0000 C   0  0
    6.8594    6.9483    0.0000 C   0  0
    6.1411    7.3587    0.0000 C   0  0
   21.0599    9.9980    0.0000 C   0  0
   20.3417    9.5866    0.0000 C   0  0
   19.6235    9.9980    0.0000 C   0  0
   18.9052    9.5866    0.0000 C   0  0
   18.1870    9.9980    0.0000 C   0  0
   17.4688    9.5866    0.0000 C   0  0
   16.7506    9.9980    0.0000 C   0  0
   16.0324    9.5866    0.0000 C   0  0
   15.3142    9.9980    0.0000 C   0  0
   14.5960    9.5866    0.0000 C   0  0
   13.8778    9.9980    0.0000 C   0  0
   13.1596    9.5866    0.0000 C   0  0
   12.4414    9.9980    0.0000 C   0  0
   11.7232    9.5866    0.0000 C   0  0
   11.0050    9.9980    0.0000 C   0  0
   10.2868    9.5866    0.0000 C   0  0
    9.5686    9.9980    0.0000 C   0  0
    8.8504    9.5866    0.0000 C   0  0
    8.1322    9.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011553

> <Synonyms>
LMGL03011553

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011553

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24239

> <Molecular_Formula>
C63H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.90849

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6618    7.3868    0.0000 C   0  0
   19.9405    6.9715    0.0000 C   0  0  1  0  0  0
   19.2195    7.3868    0.0000 C   0  0
   18.4982    6.9715    0.0000 O   0  0
   17.7772    7.3868    0.0000 C   0  0
   17.7772    8.2203    0.0000 O   0  0
   19.5237    6.2504    0.0000 O   0  0
   18.8026    5.8337    0.0000 C   0  0
   18.8026    5.0000    0.0000 O   0  0
   18.0816    6.2504    0.0000 C   0  0
   17.0561    6.9715    0.0000 C   0  0
   20.6618    8.2196    0.0000 O   0  0
   21.2506    8.8084    0.0000 C   0  0
   21.2506    9.6412    0.0000 C   0  0
   21.9718    8.3920    0.0000 O   0  0
   17.3549    5.8337    0.0000 C   0  0
   16.6282    6.2504    0.0000 C   0  0
   15.9014    5.8337    0.0000 C   0  0
   15.1747    5.8337    0.0000 C   0  0
   14.4479    6.2504    0.0000 C   0  0
   13.7211    5.8337    0.0000 C   0  0
   12.9944    5.8337    0.0000 C   0  0
   12.2676    6.2504    0.0000 C   0  0
   11.5409    5.8337    0.0000 C   0  0
   10.8141    5.8337    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3606    5.8337    0.0000 C   0  0
    8.6338    5.8337    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8337    0.0000 C   0  0
    6.4535    5.8337    0.0000 C   0  0
    5.7268    6.2504    0.0000 C   0  0
    5.0000    5.8337    0.0000 C   0  0
   16.3294    7.3868    0.0000 C   0  0
   15.6026    6.9715    0.0000 C   0  0
   14.8759    7.3868    0.0000 C   0  0
   14.1491    6.9715    0.0000 C   0  0
   13.4224    7.3868    0.0000 C   0  0
   12.6956    6.9715    0.0000 C   0  0
   11.9688    7.3868    0.0000 C   0  0
   11.2421    7.3868    0.0000 C   0  0
   10.5153    6.9715    0.0000 C   0  0
    9.7886    7.3868    0.0000 C   0  0
    9.0618    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6083    7.3868    0.0000 C   0  0
    6.8815    6.9715    0.0000 C   0  0
    6.1547    7.3868    0.0000 C   0  0
    5.4280    6.9715    0.0000 C   0  0
   20.5244   10.0576    0.0000 C   0  0
   19.7977    9.6413    0.0000 C   0  0
   19.0709   10.0576    0.0000 C   0  0
   18.3441    9.6413    0.0000 C   0  0
   17.6174   10.0576    0.0000 C   0  0
   16.8906    9.6413    0.0000 C   0  0
   16.1639   10.0576    0.0000 C   0  0
   15.4371    9.6413    0.0000 C   0  0
   14.7103   10.0576    0.0000 C   0  0
   13.9836    9.6413    0.0000 C   0  0
   13.2568   10.0576    0.0000 C   0  0
   12.5301    9.6413    0.0000 C   0  0
   11.8033   10.0576    0.0000 C   0  0
   11.0765    9.6413    0.0000 C   0  0
   10.3498   10.0576    0.0000 C   0  0
    9.6230    9.6413    0.0000 C   0  0
    8.8962   10.0576    0.0000 C   0  0
    8.1695    9.6413    0.0000 C   0  0
    7.4427   10.0576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011554

> <Synonyms>
LMGL03011554

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011554

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24240

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6616    7.3868    0.0000 C   0  0
   19.9403    6.9715    0.0000 C   0  0  1  0  0  0
   19.2193    7.3868    0.0000 C   0  0
   18.4980    6.9715    0.0000 O   0  0
   17.7770    7.3868    0.0000 C   0  0
   17.7770    8.2202    0.0000 O   0  0
   19.5235    6.2504    0.0000 O   0  0
   18.8024    5.8336    0.0000 C   0  0
   18.8024    5.0000    0.0000 O   0  0
   18.0814    6.2504    0.0000 C   0  0
   17.0559    6.9715    0.0000 C   0  0
   20.6616    8.2195    0.0000 O   0  0
   21.2504    8.8084    0.0000 C   0  0
   21.2504    9.6411    0.0000 C   0  0
   21.9716    8.3919    0.0000 O   0  0
   17.3548    5.8336    0.0000 C   0  0
   16.6280    6.2504    0.0000 C   0  0
   15.9013    5.8336    0.0000 C   0  0
   15.1745    5.8336    0.0000 C   0  0
   14.4478    6.2504    0.0000 C   0  0
   13.7210    5.8336    0.0000 C   0  0
   12.9943    5.8336    0.0000 C   0  0
   12.2675    6.2504    0.0000 C   0  0
   11.5408    5.8336    0.0000 C   0  0
   10.8140    5.8336    0.0000 C   0  0
   10.0873    6.2504    0.0000 C   0  0
    9.3605    5.8336    0.0000 C   0  0
    8.6338    5.8336    0.0000 C   0  0
    7.9070    6.2504    0.0000 C   0  0
    7.1803    5.8336    0.0000 C   0  0
    6.4535    6.2504    0.0000 C   0  0
    5.7268    5.8336    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
   16.3293    7.3868    0.0000 C   0  0
   15.6025    6.9715    0.0000 C   0  0
   14.8757    7.3868    0.0000 C   0  0
   14.1490    6.9715    0.0000 C   0  0
   13.4222    7.3868    0.0000 C   0  0
   12.6955    6.9715    0.0000 C   0  0
   11.9687    7.3868    0.0000 C   0  0
   11.2420    7.3868    0.0000 C   0  0
   10.5152    6.9715    0.0000 C   0  0
    9.7885    7.3868    0.0000 C   0  0
    9.0617    7.3868    0.0000 C   0  0
    8.3350    6.9715    0.0000 C   0  0
    7.6082    7.3868    0.0000 C   0  0
    6.8815    7.3868    0.0000 C   0  0
    6.1547    6.9715    0.0000 C   0  0
    5.4280    7.3868    0.0000 C   0  0
   20.5242   10.0575    0.0000 C   0  0
   19.7975    9.6412    0.0000 C   0  0
   19.0707   10.0575    0.0000 C   0  0
   18.3440    9.6412    0.0000 C   0  0
   17.6172   10.0575    0.0000 C   0  0
   16.8905    9.6412    0.0000 C   0  0
   16.1637   10.0575    0.0000 C   0  0
   15.4370    9.6412    0.0000 C   0  0
   14.7102   10.0575    0.0000 C   0  0
   13.9835    9.6412    0.0000 C   0  0
   13.2567   10.0575    0.0000 C   0  0
   12.5300    9.6412    0.0000 C   0  0
   11.8032   10.0575    0.0000 C   0  0
   11.0765    9.6412    0.0000 C   0  0
   10.3497   10.0575    0.0000 C   0  0
    9.6229    9.6412    0.0000 C   0  0
    8.8962   10.0575    0.0000 C   0  0
    8.1694    9.6412    0.0000 C   0  0
    7.4427   10.0575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011555

> <Synonyms>
LMGL03011555

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011555

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24241

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8341    7.3679    0.0000 C   0  0
   20.1185    6.9559    0.0000 C   0  0  1  0  0  0
   19.4032    7.3679    0.0000 C   0  0
   18.6876    6.9559    0.0000 O   0  0
   17.9724    7.3679    0.0000 C   0  0
   17.9724    8.1947    0.0000 O   0  0
   19.7051    6.2405    0.0000 O   0  0
   18.9897    5.8271    0.0000 C   0  0
   18.9897    5.0000    0.0000 O   0  0
   18.2744    6.2405    0.0000 C   0  0
   17.2570    6.9559    0.0000 C   0  0
   20.8341    8.1940    0.0000 O   0  0
   21.4182    8.7783    0.0000 C   0  0
   21.4182    9.6044    0.0000 C   0  0
   22.1337    8.3651    0.0000 O   0  0
   17.5535    5.8271    0.0000 C   0  0
   16.8325    6.2405    0.0000 C   0  0
   16.1115    5.8271    0.0000 C   0  0
   15.3905    6.2405    0.0000 C   0  0
   14.6695    5.8271    0.0000 C   0  0
   13.9485    6.2405    0.0000 C   0  0
   13.2274    6.2405    0.0000 C   0  0
   12.5064    5.8271    0.0000 C   0  0
   11.7854    6.2405    0.0000 C   0  0
   11.0644    6.2405    0.0000 C   0  0
   10.3434    5.8271    0.0000 C   0  0
    9.6224    6.2405    0.0000 C   0  0
    8.9014    6.2405    0.0000 C   0  0
    8.1804    5.8271    0.0000 C   0  0
    7.4594    6.2405    0.0000 C   0  0
    6.7384    5.8271    0.0000 C   0  0
    6.0174    6.2405    0.0000 C   0  0
    5.2964    5.8271    0.0000 C   0  0
   16.5361    7.3679    0.0000 C   0  0
   15.8150    6.9559    0.0000 C   0  0
   15.0940    7.3679    0.0000 C   0  0
   14.3730    6.9559    0.0000 C   0  0
   13.6520    7.3679    0.0000 C   0  0
   12.9310    6.9559    0.0000 C   0  0
   12.2100    7.3679    0.0000 C   0  0
   11.4890    6.9559    0.0000 C   0  0
   10.7680    7.3679    0.0000 C   0  0
   10.0470    6.9559    0.0000 C   0  0
    9.3260    7.3679    0.0000 C   0  0
    8.6050    6.9559    0.0000 C   0  0
    7.8840    7.3679    0.0000 C   0  0
    7.1630    6.9559    0.0000 C   0  0
    6.4420    7.3679    0.0000 C   0  0
    5.7210    6.9559    0.0000 C   0  0
    5.0000    7.3679    0.0000 C   0  0
   20.6978   10.0175    0.0000 C   0  0
   19.9768    9.6045    0.0000 C   0  0
   19.2558   10.0175    0.0000 C   0  0
   18.5348    9.6045    0.0000 C   0  0
   17.8138   10.0175    0.0000 C   0  0
   17.0928    9.6045    0.0000 C   0  0
   16.3718   10.0175    0.0000 C   0  0
   15.6508    9.6045    0.0000 C   0  0
   14.9298   10.0175    0.0000 C   0  0
   14.2088    9.6045    0.0000 C   0  0
   13.4878   10.0175    0.0000 C   0  0
   12.7668    9.6045    0.0000 C   0  0
   12.0458   10.0175    0.0000 C   0  0
   11.3248    9.6045    0.0000 C   0  0
   10.6038   10.0175    0.0000 C   0  0
    9.8828    9.6045    0.0000 C   0  0
    9.1618   10.0175    0.0000 C   0  0
    8.4408    9.6045    0.0000 C   0  0
    7.7198   10.0175    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011556

> <Synonyms>
LMGL03011556

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011556

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24242

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5221    7.3632    0.0000 C   0  0
   20.8079    6.9520    0.0000 C   0  0  1  0  0  0
   20.0940    7.3632    0.0000 C   0  0
   19.3799    6.9520    0.0000 O   0  0
   18.6660    7.3632    0.0000 C   0  0
   18.6660    8.1884    0.0000 O   0  0
   20.3953    6.2380    0.0000 O   0  0
   19.6813    5.8254    0.0000 C   0  0
   19.6813    5.0000    0.0000 O   0  0
   18.9674    6.2380    0.0000 C   0  0
   17.9520    6.9520    0.0000 C   0  0
   21.5221    8.1877    0.0000 O   0  0
   22.1050    8.7707    0.0000 C   0  0
   22.1050    9.5952    0.0000 C   0  0
   22.8191    8.3584    0.0000 O   0  0
   18.2480    5.8254    0.0000 C   0  0
   17.5284    6.2380    0.0000 C   0  0
   16.8088    5.8254    0.0000 C   0  0
   16.0893    6.2380    0.0000 C   0  0
   15.3697    5.8254    0.0000 C   0  0
   14.6501    6.2380    0.0000 C   0  0
   13.9306    5.8254    0.0000 C   0  0
   13.2110    6.2380    0.0000 C   0  0
   12.4915    5.8254    0.0000 C   0  0
   11.7719    5.8254    0.0000 C   0  0
   11.0523    6.2380    0.0000 C   0  0
   10.3328    5.8254    0.0000 C   0  0
    9.6132    5.8254    0.0000 C   0  0
    8.8936    6.2380    0.0000 C   0  0
    8.1741    5.8254    0.0000 C   0  0
    7.4545    6.2380    0.0000 C   0  0
    6.7349    5.8254    0.0000 C   0  0
    6.0154    6.2380    0.0000 C   0  0
   17.2326    7.3632    0.0000 C   0  0
   16.5130    6.9520    0.0000 C   0  0
   15.7935    7.3632    0.0000 C   0  0
   15.0739    6.9520    0.0000 C   0  0
   14.3543    7.3632    0.0000 C   0  0
   13.6348    6.9520    0.0000 C   0  0
   12.9152    7.3632    0.0000 C   0  0
   12.1956    6.9520    0.0000 C   0  0
   11.4761    7.3632    0.0000 C   0  0
   10.7565    6.9520    0.0000 C   0  0
   10.0369    7.3632    0.0000 C   0  0
    9.3174    6.9520    0.0000 C   0  0
    8.5978    7.3632    0.0000 C   0  0
    7.8783    6.9520    0.0000 C   0  0
    7.1587    7.3632    0.0000 C   0  0
    6.4391    6.9520    0.0000 C   0  0
    5.7196    7.3632    0.0000 C   0  0
    5.0000    6.9520    0.0000 C   0  0
   21.3861   10.0075    0.0000 C   0  0
   20.6665    9.5953    0.0000 C   0  0
   19.9469   10.0075    0.0000 C   0  0
   19.2274    9.5953    0.0000 C   0  0
   18.5078   10.0075    0.0000 C   0  0
   17.7882    9.5953    0.0000 C   0  0
   17.0687   10.0075    0.0000 C   0  0
   16.3491    9.5953    0.0000 C   0  0
   15.6296   10.0075    0.0000 C   0  0
   14.9100    9.5953    0.0000 C   0  0
   14.1904   10.0075    0.0000 C   0  0
   13.4709    9.5953    0.0000 C   0  0
   12.7513   10.0075    0.0000 C   0  0
   12.0317    9.5953    0.0000 C   0  0
   11.3122   10.0075    0.0000 C   0  0
   10.5926    9.5953    0.0000 C   0  0
    9.8730   10.0075    0.0000 C   0  0
    9.1535    9.5953    0.0000 C   0  0
    8.4339   10.0075    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011557

> <Synonyms>
LMGL03011557

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011557

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24243

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5219    7.3631    0.0000 C   0  0
   20.8077    6.9520    0.0000 C   0  0  1  0  0  0
   20.0939    7.3631    0.0000 C   0  0
   19.3797    6.9520    0.0000 O   0  0
   18.6658    7.3631    0.0000 C   0  0
   18.6658    8.1883    0.0000 O   0  0
   20.3951    6.2380    0.0000 O   0  0
   19.6811    5.8254    0.0000 C   0  0
   19.6811    5.0000    0.0000 O   0  0
   18.9672    6.2380    0.0000 C   0  0
   17.9519    6.9520    0.0000 C   0  0
   21.5219    8.1876    0.0000 O   0  0
   22.1048    8.7707    0.0000 C   0  0
   22.1048    9.5952    0.0000 C   0  0
   22.8189    8.3583    0.0000 O   0  0
   18.2478    5.8254    0.0000 C   0  0
   17.5282    6.2380    0.0000 C   0  0
   16.8087    5.8254    0.0000 C   0  0
   16.0891    6.2380    0.0000 C   0  0
   15.3696    5.8254    0.0000 C   0  0
   14.6500    6.2380    0.0000 C   0  0
   13.9305    5.8254    0.0000 C   0  0
   13.2109    6.2380    0.0000 C   0  0
   12.4914    5.8254    0.0000 C   0  0
   11.7718    5.8254    0.0000 C   0  0
   11.0523    6.2380    0.0000 C   0  0
   10.3327    5.8254    0.0000 C   0  0
    9.6131    6.2380    0.0000 C   0  0
    8.8936    5.8254    0.0000 C   0  0
    8.1740    6.2380    0.0000 C   0  0
    7.4545    5.8254    0.0000 C   0  0
    6.7349    6.2380    0.0000 C   0  0
    6.0154    5.8254    0.0000 C   0  0
   17.2324    7.3631    0.0000 C   0  0
   16.5129    6.9520    0.0000 C   0  0
   15.7933    7.3631    0.0000 C   0  0
   15.0738    6.9520    0.0000 C   0  0
   14.3542    7.3631    0.0000 C   0  0
   13.6347    6.9520    0.0000 C   0  0
   12.9151    7.3631    0.0000 C   0  0
   12.1955    6.9520    0.0000 C   0  0
   11.4760    7.3631    0.0000 C   0  0
   10.7564    7.3631    0.0000 C   0  0
   10.0369    6.9520    0.0000 C   0  0
    9.3173    7.3631    0.0000 C   0  0
    8.5978    6.9520    0.0000 C   0  0
    7.8782    7.3631    0.0000 C   0  0
    7.1587    6.9520    0.0000 C   0  0
    6.4391    7.3631    0.0000 C   0  0
    5.7196    6.9520    0.0000 C   0  0
    5.0000    7.3631    0.0000 C   0  0
   21.3859   10.0074    0.0000 C   0  0
   20.6663    9.5953    0.0000 C   0  0
   19.9467   10.0074    0.0000 C   0  0
   19.2272    9.5953    0.0000 C   0  0
   18.5076   10.0074    0.0000 C   0  0
   17.7881    9.5953    0.0000 C   0  0
   17.0685   10.0074    0.0000 C   0  0
   16.3490    9.5953    0.0000 C   0  0
   15.6294   10.0074    0.0000 C   0  0
   14.9099    9.5953    0.0000 C   0  0
   14.1903   10.0074    0.0000 C   0  0
   13.4708    9.5953    0.0000 C   0  0
   12.7512   10.0074    0.0000 C   0  0
   12.0316    9.5953    0.0000 C   0  0
   11.3121   10.0074    0.0000 C   0  0
   10.5925    9.5953    0.0000 C   0  0
    9.8730   10.0074    0.0000 C   0  0
    9.1534    9.5953    0.0000 C   0  0
    8.4339   10.0074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011558

> <Synonyms>
LMGL03011558

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011558

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24244

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9448    7.3630    0.0000 C   0  0
   21.2307    6.9519    0.0000 C   0  0  1  0  0  0
   20.5169    7.3630    0.0000 C   0  0
   19.8027    6.9519    0.0000 O   0  0
   19.0889    7.3630    0.0000 C   0  0
   19.0889    8.1882    0.0000 O   0  0
   20.8181    6.2380    0.0000 O   0  0
   20.1041    5.8253    0.0000 C   0  0
   20.1041    5.0000    0.0000 O   0  0
   19.3903    6.2380    0.0000 C   0  0
   18.3750    6.9519    0.0000 C   0  0
   21.9448    8.1875    0.0000 O   0  0
   22.5277    8.7705    0.0000 C   0  0
   22.5277    9.5949    0.0000 C   0  0
   23.2417    8.3582    0.0000 O   0  0
   18.6709    5.8253    0.0000 C   0  0
   17.9514    6.2380    0.0000 C   0  0
   17.2318    5.8253    0.0000 C   0  0
   16.5123    6.2380    0.0000 C   0  0
   15.7928    5.8253    0.0000 C   0  0
   15.0733    6.2380    0.0000 C   0  0
   14.3538    5.8253    0.0000 C   0  0
   13.6342    6.2380    0.0000 C   0  0
   12.9147    5.8253    0.0000 C   0  0
   12.1952    6.2380    0.0000 C   0  0
   11.4757    5.8253    0.0000 C   0  0
   10.7562    6.2380    0.0000 C   0  0
   10.0366    5.8253    0.0000 C   0  0
    9.3171    6.2380    0.0000 C   0  0
    8.5976    5.8253    0.0000 C   0  0
    7.8781    6.2380    0.0000 C   0  0
    7.1586    5.8253    0.0000 C   0  0
    6.4390    6.2380    0.0000 C   0  0
    5.7195    5.8253    0.0000 C   0  0
    5.0000    6.2380    0.0000 C   0  0
   17.6556    7.3630    0.0000 C   0  0
   16.9360    6.9519    0.0000 C   0  0
   16.2165    7.3630    0.0000 C   0  0
   15.4970    6.9519    0.0000 C   0  0
   14.7775    7.3630    0.0000 C   0  0
   14.0580    6.9519    0.0000 C   0  0
   13.3384    7.3630    0.0000 C   0  0
   12.6189    7.3630    0.0000 C   0  0
   11.8994    6.9519    0.0000 C   0  0
   11.1799    7.3630    0.0000 C   0  0
   10.4604    7.3630    0.0000 C   0  0
    9.7408    6.9519    0.0000 C   0  0
    9.0213    7.3630    0.0000 C   0  0
    8.3018    6.9519    0.0000 C   0  0
    7.5823    7.3630    0.0000 C   0  0
   21.8088   10.0072    0.0000 C   0  0
   21.0893    9.5950    0.0000 C   0  0
   20.3698   10.0072    0.0000 C   0  0
   19.6502    9.5950    0.0000 C   0  0
   18.9307   10.0072    0.0000 C   0  0
   18.2112    9.5950    0.0000 C   0  0
   17.4917   10.0072    0.0000 C   0  0
   16.7722    9.5950    0.0000 C   0  0
   16.0526   10.0072    0.0000 C   0  0
   15.3331    9.5950    0.0000 C   0  0
   14.6136   10.0072    0.0000 C   0  0
   13.8941    9.5950    0.0000 C   0  0
   13.1746   10.0072    0.0000 C   0  0
   12.4550    9.5950    0.0000 C   0  0
   11.7355   10.0072    0.0000 C   0  0
   11.0160    9.5950    0.0000 C   0  0
   10.2965   10.0072    0.0000 C   0  0
    9.5769    9.5950    0.0000 C   0  0
    8.8574   10.0072    0.0000 C   0  0
    8.1379    9.5950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011559

> <Synonyms>
LMGL03011559

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011559

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24245

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.1644    7.3542    0.0000 C   0  0
   20.4529    6.9446    0.0000 C   0  0  1  0  0  0
   19.7418    7.3542    0.0000 C   0  0
   19.0303    6.9446    0.0000 O   0  0
   18.3192    7.3542    0.0000 C   0  0
   18.3192    8.1762    0.0000 O   0  0
   20.0419    6.2333    0.0000 O   0  0
   19.3306    5.8223    0.0000 C   0  0
   19.3306    5.0000    0.0000 O   0  0
   18.6195    6.2333    0.0000 C   0  0
   17.6080    6.9446    0.0000 C   0  0
   21.1644    8.1755    0.0000 O   0  0
   21.7451    8.7563    0.0000 C   0  0
   21.7451    9.5777    0.0000 C   0  0
   22.4564    8.3456    0.0000 O   0  0
   17.9027    5.8223    0.0000 C   0  0
   17.1859    6.2333    0.0000 C   0  0
   16.4691    5.8223    0.0000 C   0  0
   15.7523    6.2333    0.0000 C   0  0
   15.0355    5.8223    0.0000 C   0  0
   14.3187    6.2333    0.0000 C   0  0
   13.6018    5.8223    0.0000 C   0  0
   12.8850    6.2333    0.0000 C   0  0
   12.1682    5.8223    0.0000 C   0  0
   11.4514    6.2333    0.0000 C   0  0
   10.7346    5.8223    0.0000 C   0  0
   10.0177    6.2333    0.0000 C   0  0
    9.3009    5.8223    0.0000 C   0  0
    8.5841    6.2333    0.0000 C   0  0
    7.8673    5.8223    0.0000 C   0  0
    7.1505    6.2333    0.0000 C   0  0
    6.4336    5.8223    0.0000 C   0  0
    5.7168    6.2333    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8912    7.3542    0.0000 C   0  0
   16.1744    6.9446    0.0000 C   0  0
   15.4576    7.3542    0.0000 C   0  0
   14.7408    6.9446    0.0000 C   0  0
   14.0240    7.3542    0.0000 C   0  0
   13.3071    6.9446    0.0000 C   0  0
   12.5903    7.3542    0.0000 C   0  0
   11.8735    6.9446    0.0000 C   0  0
   11.1567    7.3542    0.0000 C   0  0
   10.4399    6.9446    0.0000 C   0  0
    9.7230    7.3542    0.0000 C   0  0
    9.0062    6.9446    0.0000 C   0  0
    8.2894    7.3542    0.0000 C   0  0
    7.5726    6.9446    0.0000 C   0  0
    6.8558    7.3542    0.0000 C   0  0
    6.1389    6.9446    0.0000 C   0  0
   21.0289    9.9884    0.0000 C   0  0
   20.3121    9.5778    0.0000 C   0  0
   19.5952    9.9884    0.0000 C   0  0
   18.8784    9.5778    0.0000 C   0  0
   18.1616    9.9884    0.0000 C   0  0
   17.4448    9.5778    0.0000 C   0  0
   16.7280    9.9884    0.0000 C   0  0
   16.0111    9.5778    0.0000 C   0  0
   15.2943    9.9884    0.0000 C   0  0
   14.5775    9.5778    0.0000 C   0  0
   13.8607    9.9884    0.0000 C   0  0
   13.1439    9.5778    0.0000 C   0  0
   12.4270    9.9884    0.0000 C   0  0
   11.7102    9.5778    0.0000 C   0  0
   10.9934    9.9884    0.0000 C   0  0
   10.2766    9.5778    0.0000 C   0  0
    9.5598    9.9884    0.0000 C   0  0
    8.8429    9.5778    0.0000 C   0  0
    8.1261    9.9884    0.0000 C   0  0
    7.4093    9.5778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011560

> <Synonyms>
LMGL03011560

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011560

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24246

> <Molecular_Formula>
C64H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.93979

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6281    7.3817    0.0000 C   0  0
   19.9083    6.9673    0.0000 C   0  0  1  0  0  0
   19.1889    7.3817    0.0000 C   0  0
   18.4691    6.9673    0.0000 O   0  0
   17.7497    7.3817    0.0000 C   0  0
   17.7497    8.2133    0.0000 O   0  0
   19.4925    6.2477    0.0000 O   0  0
   18.7729    5.8319    0.0000 C   0  0
   18.7729    5.0000    0.0000 O   0  0
   18.0534    6.2477    0.0000 C   0  0
   17.0301    6.9673    0.0000 C   0  0
   20.6281    8.2126    0.0000 O   0  0
   21.2156    8.8002    0.0000 C   0  0
   21.2156    9.6312    0.0000 C   0  0
   21.9353    8.3847    0.0000 O   0  0
   17.3283    5.8319    0.0000 C   0  0
   16.6032    6.2477    0.0000 C   0  0
   15.8780    5.8319    0.0000 C   0  0
   15.1528    5.8319    0.0000 C   0  0
   14.4276    6.2477    0.0000 C   0  0
   13.7024    5.8319    0.0000 C   0  0
   12.9772    5.8319    0.0000 C   0  0
   12.2520    6.2477    0.0000 C   0  0
   11.5268    5.8319    0.0000 C   0  0
   10.8016    5.8319    0.0000 C   0  0
   10.0764    6.2477    0.0000 C   0  0
    9.3512    5.8319    0.0000 C   0  0
    8.6260    5.8319    0.0000 C   0  0
    7.9008    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    5.8319    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
   16.3050    7.3817    0.0000 C   0  0
   15.5798    6.9673    0.0000 C   0  0
   14.8546    7.3817    0.0000 C   0  0
   14.1294    6.9673    0.0000 C   0  0
   13.4042    7.3817    0.0000 C   0  0
   12.6790    6.9673    0.0000 C   0  0
   11.9538    7.3817    0.0000 C   0  0
   11.2286    7.3817    0.0000 C   0  0
   10.5034    6.9673    0.0000 C   0  0
    9.7782    7.3817    0.0000 C   0  0
    9.0530    6.9673    0.0000 C   0  0
    8.3278    7.3817    0.0000 C   0  0
    7.6027    6.9673    0.0000 C   0  0
    6.8775    7.3817    0.0000 C   0  0
    6.1523    6.9673    0.0000 C   0  0
    5.4271    7.3817    0.0000 C   0  0
   20.4910   10.0467    0.0000 C   0  0
   19.7658    9.6313    0.0000 C   0  0
   19.0406   10.0467    0.0000 C   0  0
   18.3154    9.6313    0.0000 C   0  0
   17.5902   10.0467    0.0000 C   0  0
   16.8650    9.6313    0.0000 C   0  0
   16.1398   10.0467    0.0000 C   0  0
   15.4146    9.6313    0.0000 C   0  0
   14.6894   10.0467    0.0000 C   0  0
   13.9642    9.6313    0.0000 C   0  0
   13.2390   10.0467    0.0000 C   0  0
   12.5138    9.6313    0.0000 C   0  0
   11.7886   10.0467    0.0000 C   0  0
   11.0635    9.6313    0.0000 C   0  0
   10.3383   10.0467    0.0000 C   0  0
    9.6131    9.6313    0.0000 C   0  0
    8.8879   10.0467    0.0000 C   0  0
    8.1627    9.6313    0.0000 C   0  0
    7.4375   10.0467    0.0000 C   0  0
    6.7123    9.6313    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011561

> <Synonyms>
LMGL03011561

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011561

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24247

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6279    7.3816    0.0000 C   0  0
   19.9081    6.9673    0.0000 C   0  0  1  0  0  0
   19.1887    7.3816    0.0000 C   0  0
   18.4689    6.9673    0.0000 O   0  0
   17.7495    7.3816    0.0000 C   0  0
   17.7495    8.2133    0.0000 O   0  0
   19.4923    6.2477    0.0000 O   0  0
   18.7727    5.8319    0.0000 C   0  0
   18.7727    5.0000    0.0000 O   0  0
   18.0533    6.2477    0.0000 C   0  0
   17.0300    6.9673    0.0000 C   0  0
   20.6279    8.2126    0.0000 O   0  0
   21.2154    8.8002    0.0000 C   0  0
   21.2154    9.6311    0.0000 C   0  0
   21.9350    8.3846    0.0000 O   0  0
   17.3282    5.8319    0.0000 C   0  0
   16.6030    6.2477    0.0000 C   0  0
   15.8778    5.8319    0.0000 C   0  0
   15.1526    5.8319    0.0000 C   0  0
   14.4274    6.2477    0.0000 C   0  0
   13.7022    5.8319    0.0000 C   0  0
   12.9771    5.8319    0.0000 C   0  0
   12.2519    6.2477    0.0000 C   0  0
   11.5267    5.8319    0.0000 C   0  0
   10.8015    5.8319    0.0000 C   0  0
   10.0763    6.2477    0.0000 C   0  0
    9.3511    5.8319    0.0000 C   0  0
    8.6259    5.8319    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3049    7.3816    0.0000 C   0  0
   15.5797    6.9673    0.0000 C   0  0
   14.8545    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4041    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2286    7.3816    0.0000 C   0  0
   10.5034    6.9673    0.0000 C   0  0
    9.7782    7.3816    0.0000 C   0  0
    9.0530    7.3816    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9673    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4908   10.0466    0.0000 C   0  0
   19.7656    9.6312    0.0000 C   0  0
   19.0404   10.0466    0.0000 C   0  0
   18.3152    9.6312    0.0000 C   0  0
   17.5901   10.0466    0.0000 C   0  0
   16.8649    9.6312    0.0000 C   0  0
   16.1397   10.0466    0.0000 C   0  0
   15.4145    9.6312    0.0000 C   0  0
   14.6893   10.0466    0.0000 C   0  0
   13.9641    9.6312    0.0000 C   0  0
   13.2389   10.0466    0.0000 C   0  0
   12.5137    9.6312    0.0000 C   0  0
   11.7886   10.0466    0.0000 C   0  0
   11.0634    9.6312    0.0000 C   0  0
   10.3382   10.0466    0.0000 C   0  0
    9.6130    9.6312    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1626    9.6312    0.0000 C   0  0
    7.4374   10.0466    0.0000 C   0  0
    6.7122    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011562

> <Synonyms>
LMGL03011562

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011562

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24248

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6277    7.3816    0.0000 C   0  0
   19.9079    6.9672    0.0000 C   0  0  1  0  0  0
   19.1885    7.3816    0.0000 C   0  0
   18.4688    6.9672    0.0000 O   0  0
   17.7493    7.3816    0.0000 C   0  0
   17.7493    8.2132    0.0000 O   0  0
   19.4921    6.2477    0.0000 O   0  0
   18.7725    5.8318    0.0000 C   0  0
   18.7725    5.0000    0.0000 O   0  0
   18.0531    6.2477    0.0000 C   0  0
   17.0298    6.9672    0.0000 C   0  0
   20.6277    8.2125    0.0000 O   0  0
   21.2152    8.8001    0.0000 C   0  0
   21.2152    9.6311    0.0000 C   0  0
   21.9348    8.3846    0.0000 O   0  0
   17.3280    5.8318    0.0000 C   0  0
   16.6028    6.2477    0.0000 C   0  0
   15.8777    5.8318    0.0000 C   0  0
   15.1525    6.2477    0.0000 C   0  0
   14.4273    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9770    6.2477    0.0000 C   0  0
   12.2518    5.8318    0.0000 C   0  0
   11.5266    6.2477    0.0000 C   0  0
   10.8014    6.2477    0.0000 C   0  0
   10.0762    5.8318    0.0000 C   0  0
    9.3511    6.2477    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4504    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   16.3047    7.3816    0.0000 C   0  0
   15.5795    6.9672    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1292    6.9672    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3278    6.9672    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9672    0.0000 C   0  0
    5.4270    7.3816    0.0000 C   0  0
   20.4906   10.0465    0.0000 C   0  0
   19.7654    9.6312    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3151    9.6312    0.0000 C   0  0
   17.5899   10.0465    0.0000 C   0  0
   16.8647    9.6312    0.0000 C   0  0
   16.1395   10.0465    0.0000 C   0  0
   15.4144    9.6312    0.0000 C   0  0
   14.6892   10.0465    0.0000 C   0  0
   13.9640    9.6312    0.0000 C   0  0
   13.2388   10.0465    0.0000 C   0  0
   12.5136    9.6312    0.0000 C   0  0
   11.7885   10.0465    0.0000 C   0  0
   11.0633    9.6312    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129    9.6312    0.0000 C   0  0
    8.8878   10.0465    0.0000 C   0  0
    8.1626    9.6312    0.0000 C   0  0
    7.4374   10.0465    0.0000 C   0  0
    6.7122    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011563

> <Synonyms>
LMGL03011563

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011563

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24249

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8024    7.3631    0.0000 C   0  0
   20.0882    6.9520    0.0000 C   0  0  1  0  0  0
   19.3744    7.3631    0.0000 C   0  0
   18.6602    6.9520    0.0000 O   0  0
   17.9463    7.3631    0.0000 C   0  0
   17.9463    8.1883    0.0000 O   0  0
   19.6756    6.2380    0.0000 O   0  0
   18.9616    5.8254    0.0000 C   0  0
   18.9616    5.0000    0.0000 O   0  0
   18.2478    6.2380    0.0000 C   0  0
   17.2324    6.9520    0.0000 C   0  0
   20.8024    8.1876    0.0000 O   0  0
   21.3853    8.7707    0.0000 C   0  0
   21.3853    9.5952    0.0000 C   0  0
   22.0994    8.3583    0.0000 O   0  0
   17.5283    5.8254    0.0000 C   0  0
   16.8087    6.2380    0.0000 C   0  0
   16.0892    5.8254    0.0000 C   0  0
   15.3696    6.2380    0.0000 C   0  0
   14.6501    5.8254    0.0000 C   0  0
   13.9305    6.2380    0.0000 C   0  0
   13.2109    5.8254    0.0000 C   0  0
   12.4914    6.2380    0.0000 C   0  0
   11.7718    5.8254    0.0000 C   0  0
   11.0523    5.8254    0.0000 C   0  0
   10.3327    6.2380    0.0000 C   0  0
    9.6132    5.8254    0.0000 C   0  0
    8.8936    5.8254    0.0000 C   0  0
    8.1740    6.2380    0.0000 C   0  0
    7.4545    5.8254    0.0000 C   0  0
    6.7349    6.2380    0.0000 C   0  0
    6.0154    5.8254    0.0000 C   0  0
    5.2958    6.2380    0.0000 C   0  0
   16.5129    7.3631    0.0000 C   0  0
   15.7934    6.9520    0.0000 C   0  0
   15.0738    7.3631    0.0000 C   0  0
   14.3542    6.9520    0.0000 C   0  0
   13.6347    7.3631    0.0000 C   0  0
   12.9151    6.9520    0.0000 C   0  0
   12.1956    7.3631    0.0000 C   0  0
   11.4760    6.9520    0.0000 C   0  0
   10.7565    7.3631    0.0000 C   0  0
   10.0369    6.9520    0.0000 C   0  0
    9.3173    7.3631    0.0000 C   0  0
    8.5978    6.9520    0.0000 C   0  0
    7.8782    7.3631    0.0000 C   0  0
    7.1587    6.9520    0.0000 C   0  0
    6.4391    7.3631    0.0000 C   0  0
    5.7196    6.9520    0.0000 C   0  0
    5.0000    7.3631    0.0000 C   0  0
   20.6664   10.0074    0.0000 C   0  0
   19.9468    9.5953    0.0000 C   0  0
   19.2272   10.0074    0.0000 C   0  0
   18.5077    9.5953    0.0000 C   0  0
   17.7881   10.0074    0.0000 C   0  0
   17.0686    9.5953    0.0000 C   0  0
   16.3490   10.0074    0.0000 C   0  0
   15.6295    9.5953    0.0000 C   0  0
   14.9099   10.0074    0.0000 C   0  0
   14.1903    9.5953    0.0000 C   0  0
   13.4708   10.0074    0.0000 C   0  0
   12.7512    9.5953    0.0000 C   0  0
   12.0317   10.0074    0.0000 C   0  0
   11.3121    9.5953    0.0000 C   0  0
   10.5926   10.0074    0.0000 C   0  0
    9.8730    9.5953    0.0000 C   0  0
    9.1534   10.0074    0.0000 C   0  0
    8.4339    9.5953    0.0000 C   0  0
    7.7143   10.0074    0.0000 C   0  0
    6.9948    9.5953    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011564

> <Synonyms>
LMGL03011564

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011564

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24250

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.4899    7.3586    0.0000 C   0  0
   20.7772    6.9482    0.0000 C   0  0  1  0  0  0
   20.0647    7.3586    0.0000 C   0  0
   19.3519    6.9482    0.0000 O   0  0
   18.6394    7.3586    0.0000 C   0  0
   18.6394    8.1822    0.0000 O   0  0
   20.3653    6.2356    0.0000 O   0  0
   19.6527    5.8238    0.0000 C   0  0
   19.6527    5.0000    0.0000 O   0  0
   18.9403    6.2356    0.0000 C   0  0
   17.9268    6.9482    0.0000 C   0  0
   21.4899    8.1815    0.0000 O   0  0
   22.0718    8.7634    0.0000 C   0  0
   22.0718    9.5863    0.0000 C   0  0
   22.7844    8.3518    0.0000 O   0  0
   18.2222    5.8238    0.0000 C   0  0
   17.5040    6.2356    0.0000 C   0  0
   16.7859    5.8238    0.0000 C   0  0
   16.0677    6.2356    0.0000 C   0  0
   15.3495    5.8238    0.0000 C   0  0
   14.6314    6.2356    0.0000 C   0  0
   13.9132    5.8238    0.0000 C   0  0
   13.1950    6.2356    0.0000 C   0  0
   12.4769    5.8238    0.0000 C   0  0
   11.7587    5.8238    0.0000 C   0  0
   11.0406    6.2356    0.0000 C   0  0
   10.3224    5.8238    0.0000 C   0  0
    9.6042    6.2356    0.0000 C   0  0
    8.8861    5.8238    0.0000 C   0  0
    8.1679    6.2356    0.0000 C   0  0
    7.4497    5.8238    0.0000 C   0  0
    6.7316    6.2356    0.0000 C   0  0
    6.0134    5.8238    0.0000 C   0  0
   17.2088    7.3586    0.0000 C   0  0
   16.4906    6.9482    0.0000 C   0  0
   15.7725    7.3586    0.0000 C   0  0
   15.0543    6.9482    0.0000 C   0  0
   14.3361    7.3586    0.0000 C   0  0
   13.6180    6.9482    0.0000 C   0  0
   12.8998    7.3586    0.0000 C   0  0
   12.1816    6.9482    0.0000 C   0  0
   11.4635    7.3586    0.0000 C   0  0
   10.7453    6.9482    0.0000 C   0  0
   10.0271    7.3586    0.0000 C   0  0
    9.3090    6.9482    0.0000 C   0  0
    8.5908    7.3586    0.0000 C   0  0
    7.8727    6.9482    0.0000 C   0  0
    7.1545    7.3586    0.0000 C   0  0
    6.4363    6.9482    0.0000 C   0  0
    5.7182    7.3586    0.0000 C   0  0
    5.0000    6.9482    0.0000 C   0  0
   21.3542    9.9977    0.0000 C   0  0
   20.6360    9.5864    0.0000 C   0  0
   19.9179    9.9977    0.0000 C   0  0
   19.1997    9.5864    0.0000 C   0  0
   18.4815    9.9977    0.0000 C   0  0
   17.7634    9.5864    0.0000 C   0  0
   17.0452    9.9977    0.0000 C   0  0
   16.3270    9.5864    0.0000 C   0  0
   15.6089    9.9977    0.0000 C   0  0
   14.8907    9.5864    0.0000 C   0  0
   14.1725    9.9977    0.0000 C   0  0
   13.4544    9.5864    0.0000 C   0  0
   12.7362    9.9977    0.0000 C   0  0
   12.0181    9.5864    0.0000 C   0  0
   11.2999    9.9977    0.0000 C   0  0
   10.5817    9.5864    0.0000 C   0  0
    9.8636    9.9977    0.0000 C   0  0
    9.1454    9.5864    0.0000 C   0  0
    8.4272    9.9977    0.0000 C   0  0
    7.7091    9.5864    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011565

> <Synonyms>
LMGL03011565

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011565

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24251

> <Molecular_Formula>
C65H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.93979

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9452    7.3631    0.0000 C   0  0
   21.2310    6.9519    0.0000 C   0  0  1  0  0  0
   20.5172    7.3631    0.0000 C   0  0
   19.8030    6.9519    0.0000 O   0  0
   19.0892    7.3631    0.0000 C   0  0
   19.0892    8.1882    0.0000 O   0  0
   20.8184    6.2380    0.0000 O   0  0
   20.1045    5.8254    0.0000 C   0  0
   20.1045    5.0000    0.0000 O   0  0
   19.3906    6.2380    0.0000 C   0  0
   18.3753    6.9519    0.0000 C   0  0
   21.9452    8.1875    0.0000 O   0  0
   22.5281    8.7706    0.0000 C   0  0
   22.5281    9.5950    0.0000 C   0  0
   23.2421    8.3582    0.0000 O   0  0
   18.6712    5.8254    0.0000 C   0  0
   17.9516    6.2380    0.0000 C   0  0
   17.2321    5.8254    0.0000 C   0  0
   16.5126    6.2380    0.0000 C   0  0
   15.7930    5.8254    0.0000 C   0  0
   15.0735    6.2380    0.0000 C   0  0
   14.3540    5.8254    0.0000 C   0  0
   13.6344    6.2380    0.0000 C   0  0
   12.9149    5.8254    0.0000 C   0  0
   12.1954    6.2380    0.0000 C   0  0
   11.4758    5.8254    0.0000 C   0  0
   10.7563    5.8254    0.0000 C   0  0
   10.0367    6.2380    0.0000 C   0  0
    9.3172    5.8254    0.0000 C   0  0
    8.5977    6.2380    0.0000 C   0  0
    7.8781    5.8254    0.0000 C   0  0
    7.1586    6.2380    0.0000 C   0  0
    6.4391    5.8254    0.0000 C   0  0
    5.7195    6.2380    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   17.6558    7.3631    0.0000 C   0  0
   16.9363    6.9519    0.0000 C   0  0
   16.2168    7.3631    0.0000 C   0  0
   15.4972    6.9519    0.0000 C   0  0
   14.7777    7.3631    0.0000 C   0  0
   14.0582    6.9519    0.0000 C   0  0
   13.3386    7.3631    0.0000 C   0  0
   12.6191    6.9519    0.0000 C   0  0
   11.8995    7.3631    0.0000 C   0  0
   11.1800    6.9519    0.0000 C   0  0
   10.4605    7.3631    0.0000 C   0  0
    9.7409    6.9519    0.0000 C   0  0
    9.0214    7.3631    0.0000 C   0  0
    8.3019    6.9519    0.0000 C   0  0
    7.5823    7.3631    0.0000 C   0  0
   21.8092   10.0073    0.0000 C   0  0
   21.0896    9.5951    0.0000 C   0  0
   20.3701   10.0073    0.0000 C   0  0
   19.6505    9.5951    0.0000 C   0  0
   18.9310   10.0073    0.0000 C   0  0
   18.2115    9.5951    0.0000 C   0  0
   17.4919   10.0073    0.0000 C   0  0
   16.7724    9.5951    0.0000 C   0  0
   16.0529   10.0073    0.0000 C   0  0
   15.3333    9.5951    0.0000 C   0  0
   14.6138   10.0073    0.0000 C   0  0
   13.8943   10.0073    0.0000 C   0  0
   13.1747    9.5951    0.0000 C   0  0
   12.4552   10.0073    0.0000 C   0  0
   11.7357    9.5951    0.0000 C   0  0
   11.0161   10.0073    0.0000 C   0  0
   10.2966    9.5951    0.0000 C   0  0
    9.5770   10.0073    0.0000 C   0  0
    8.8575    9.5951    0.0000 C   0  0
    8.1380   10.0073    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011566

> <Synonyms>
LMGL03011566

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011566

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24252

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9449    7.3630    0.0000 C   0  0
   21.2308    6.9519    0.0000 C   0  0  1  0  0  0
   20.5170    7.3630    0.0000 C   0  0
   19.8029    6.9519    0.0000 O   0  0
   19.0890    7.3630    0.0000 C   0  0
   19.0890    8.1882    0.0000 O   0  0
   20.8182    6.2380    0.0000 O   0  0
   20.1043    5.8254    0.0000 C   0  0
   20.1043    5.0000    0.0000 O   0  0
   19.3904    6.2380    0.0000 C   0  0
   18.3751    6.9519    0.0000 C   0  0
   21.9449    8.1875    0.0000 O   0  0
   22.5279    8.7705    0.0000 C   0  0
   22.5279    9.5950    0.0000 C   0  0
   23.2419    8.3582    0.0000 O   0  0
   18.6710    5.8254    0.0000 C   0  0
   17.9515    6.2380    0.0000 C   0  0
   17.2319    5.8254    0.0000 C   0  0
   16.5124    6.2380    0.0000 C   0  0
   15.7929    5.8254    0.0000 C   0  0
   15.0734    6.2380    0.0000 C   0  0
   14.3538    5.8254    0.0000 C   0  0
   13.6343    6.2380    0.0000 C   0  0
   12.9148    5.8254    0.0000 C   0  0
   12.1953    6.2380    0.0000 C   0  0
   11.4757    5.8254    0.0000 C   0  0
   10.7562    6.2380    0.0000 C   0  0
   10.0367    5.8254    0.0000 C   0  0
    9.3172    6.2380    0.0000 C   0  0
    8.5976    5.8254    0.0000 C   0  0
    7.8781    6.2380    0.0000 C   0  0
    7.1586    5.8254    0.0000 C   0  0
    6.4391    6.2380    0.0000 C   0  0
    5.7195    5.8254    0.0000 C   0  0
    5.0000    6.2380    0.0000 C   0  0
   17.6557    7.3630    0.0000 C   0  0
   16.9361    6.9519    0.0000 C   0  0
   16.2166    7.3630    0.0000 C   0  0
   15.4971    6.9519    0.0000 C   0  0
   14.7776    7.3630    0.0000 C   0  0
   14.0580    6.9519    0.0000 C   0  0
   13.3385    7.3630    0.0000 C   0  0
   12.6190    7.3630    0.0000 C   0  0
   11.8995    6.9519    0.0000 C   0  0
   11.1799    7.3630    0.0000 C   0  0
   10.4604    6.9519    0.0000 C   0  0
    9.7409    7.3630    0.0000 C   0  0
    9.0214    6.9519    0.0000 C   0  0
    8.3018    7.3630    0.0000 C   0  0
    7.5823    6.9519    0.0000 C   0  0
   21.8089   10.0072    0.0000 C   0  0
   21.0894    9.5951    0.0000 C   0  0
   20.3699   10.0072    0.0000 C   0  0
   19.6504    9.5951    0.0000 C   0  0
   18.9308   10.0072    0.0000 C   0  0
   18.2113    9.5951    0.0000 C   0  0
   17.4918   10.0072    0.0000 C   0  0
   16.7723    9.5951    0.0000 C   0  0
   16.0527   10.0072    0.0000 C   0  0
   15.3332    9.5951    0.0000 C   0  0
   14.6137   10.0072    0.0000 C   0  0
   13.8941   10.0072    0.0000 C   0  0
   13.1746    9.5951    0.0000 C   0  0
   12.4551   10.0072    0.0000 C   0  0
   11.7356    9.5951    0.0000 C   0  0
   11.0160   10.0072    0.0000 C   0  0
   10.2965    9.5951    0.0000 C   0  0
    9.5770   10.0072    0.0000 C   0  0
    8.8575    9.5951    0.0000 C   0  0
    8.1379   10.0072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011567

> <Synonyms>
LMGL03011567

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011567

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24253

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2579    7.3678    0.0000 C   0  0
   20.5423    6.9558    0.0000 C   0  0  1  0  0  0
   19.8271    7.3678    0.0000 C   0  0
   19.1115    6.9558    0.0000 O   0  0
   18.3962    7.3678    0.0000 C   0  0
   18.3962    8.1946    0.0000 O   0  0
   20.1289    6.2405    0.0000 O   0  0
   19.4135    5.8270    0.0000 C   0  0
   19.4135    5.0000    0.0000 O   0  0
   18.6982    6.2405    0.0000 C   0  0
   17.6809    6.9558    0.0000 C   0  0
   21.2579    8.1939    0.0000 O   0  0
   21.8420    8.7781    0.0000 C   0  0
   21.8420    9.6042    0.0000 C   0  0
   22.5574    8.3649    0.0000 O   0  0
   17.9774    5.8270    0.0000 C   0  0
   17.2564    6.2405    0.0000 C   0  0
   16.5354    5.8270    0.0000 C   0  0
   15.8145    6.2405    0.0000 C   0  0
   15.0935    5.8270    0.0000 C   0  0
   14.3726    6.2405    0.0000 C   0  0
   13.6516    5.8270    0.0000 C   0  0
   12.9306    6.2405    0.0000 C   0  0
   12.2097    5.8270    0.0000 C   0  0
   11.4887    6.2405    0.0000 C   0  0
   10.7677    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3258    5.8270    0.0000 C   0  0
    8.6048    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4419    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.9600    7.3678    0.0000 C   0  0
   16.2390    6.9558    0.0000 C   0  0
   15.5181    7.3678    0.0000 C   0  0
   14.7971    6.9558    0.0000 C   0  0
   14.0762    7.3678    0.0000 C   0  0
   13.3552    6.9558    0.0000 C   0  0
   12.6342    7.3678    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1923    6.9558    0.0000 C   0  0
   10.4713    7.3678    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0294    6.9558    0.0000 C   0  0
    8.3084    7.3678    0.0000 C   0  0
    7.5875    6.9558    0.0000 C   0  0
    6.8665    7.3678    0.0000 C   0  0
   21.1216   10.0172    0.0000 C   0  0
   20.4006    9.6043    0.0000 C   0  0
   19.6797   10.0172    0.0000 C   0  0
   18.9587    9.6043    0.0000 C   0  0
   18.2377   10.0172    0.0000 C   0  0
   17.5168    9.6043    0.0000 C   0  0
   16.7958   10.0172    0.0000 C   0  0
   16.0748    9.6043    0.0000 C   0  0
   15.3539   10.0172    0.0000 C   0  0
   14.6329    9.6043    0.0000 C   0  0
   13.9119   10.0172    0.0000 C   0  0
   13.1910   10.0172    0.0000 C   0  0
   12.4700    9.6043    0.0000 C   0  0
   11.7490   10.0172    0.0000 C   0  0
   11.0281    9.6043    0.0000 C   0  0
   10.3071   10.0172    0.0000 C   0  0
    9.5861    9.6043    0.0000 C   0  0
    8.8652   10.0172    0.0000 C   0  0
    8.1442    9.6043    0.0000 C   0  0
    7.4232   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011568

> <Synonyms>
LMGL03011568

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011568

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24254

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6282    7.3817    0.0000 C   0  0
   19.9085    6.9673    0.0000 C   0  0  1  0  0  0
   19.1890    7.3817    0.0000 C   0  0
   18.4692    6.9673    0.0000 O   0  0
   17.7498    7.3817    0.0000 C   0  0
   17.7498    8.2134    0.0000 O   0  0
   19.4926    6.2478    0.0000 O   0  0
   18.7730    5.8319    0.0000 C   0  0
   18.7730    5.0000    0.0000 O   0  0
   18.0536    6.2478    0.0000 C   0  0
   17.0302    6.9673    0.0000 C   0  0
   20.6282    8.2127    0.0000 O   0  0
   21.2157    8.8003    0.0000 C   0  0
   21.2157    9.6312    0.0000 C   0  0
   21.9354    8.3847    0.0000 O   0  0
   17.3285    5.8319    0.0000 C   0  0
   16.6033    6.2478    0.0000 C   0  0
   15.8781    5.8319    0.0000 C   0  0
   15.1528    5.8319    0.0000 C   0  0
   14.4276    6.2478    0.0000 C   0  0
   13.7024    5.8319    0.0000 C   0  0
   12.9772    5.8319    0.0000 C   0  0
   12.2520    6.2478    0.0000 C   0  0
   11.5268    5.8319    0.0000 C   0  0
   10.8016    5.8319    0.0000 C   0  0
   10.0764    6.2478    0.0000 C   0  0
    9.3512    5.8319    0.0000 C   0  0
    8.6260    5.8319    0.0000 C   0  0
    7.9008    6.2478    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    5.8319    0.0000 C   0  0
    5.7252    6.2478    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
   16.3051    7.3817    0.0000 C   0  0
   15.5799    6.9673    0.0000 C   0  0
   14.8547    7.3817    0.0000 C   0  0
   14.1295    6.9673    0.0000 C   0  0
   13.4043    7.3817    0.0000 C   0  0
   12.6791    6.9673    0.0000 C   0  0
   11.9539    7.3817    0.0000 C   0  0
   11.2287    6.9673    0.0000 C   0  0
   10.5035    7.3817    0.0000 C   0  0
    9.7783    6.9673    0.0000 C   0  0
    9.0531    7.3817    0.0000 C   0  0
    8.3279    6.9673    0.0000 C   0  0
    7.6027    7.3817    0.0000 C   0  0
    6.8775    6.9673    0.0000 C   0  0
    6.1523    7.3817    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4911   10.0467    0.0000 C   0  0
   19.7659    9.6313    0.0000 C   0  0
   19.0407   10.0467    0.0000 C   0  0
   18.3155    9.6313    0.0000 C   0  0
   17.5903   10.0467    0.0000 C   0  0
   16.8651    9.6313    0.0000 C   0  0
   16.1399   10.0467    0.0000 C   0  0
   15.4147    9.6313    0.0000 C   0  0
   14.6895   10.0467    0.0000 C   0  0
   13.9643    9.6313    0.0000 C   0  0
   13.2391   10.0467    0.0000 C   0  0
   12.5139   10.0467    0.0000 C   0  0
   11.7887    9.6313    0.0000 C   0  0
   11.0635   10.0467    0.0000 C   0  0
   10.3383    9.6313    0.0000 C   0  0
    9.6131   10.0467    0.0000 C   0  0
    8.8879    9.6313    0.0000 C   0  0
    8.1627   10.0467    0.0000 C   0  0
    7.4375    9.6313    0.0000 C   0  0
    6.7123   10.0467    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011569

> <Synonyms>
LMGL03011569

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011569

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24255

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6280    7.3817    0.0000 C   0  0
   19.9083    6.9673    0.0000 C   0  0  1  0  0  0
   19.1888    7.3817    0.0000 C   0  0
   18.4691    6.9673    0.0000 O   0  0
   17.7496    7.3817    0.0000 C   0  0
   17.7496    8.2133    0.0000 O   0  0
   19.4924    6.2477    0.0000 O   0  0
   18.7728    5.8319    0.0000 C   0  0
   18.7728    5.0000    0.0000 O   0  0
   18.0534    6.2477    0.0000 C   0  0
   17.0301    6.9673    0.0000 C   0  0
   20.6280    8.2126    0.0000 O   0  0
   21.2155    8.8002    0.0000 C   0  0
   21.2155    9.6312    0.0000 C   0  0
   21.9352    8.3846    0.0000 O   0  0
   17.3283    5.8319    0.0000 C   0  0
   16.6031    6.2477    0.0000 C   0  0
   15.8779    5.8319    0.0000 C   0  0
   15.1527    5.8319    0.0000 C   0  0
   14.4275    6.2477    0.0000 C   0  0
   13.7023    5.8319    0.0000 C   0  0
   12.9771    5.8319    0.0000 C   0  0
   12.2519    6.2477    0.0000 C   0  0
   11.5267    5.8319    0.0000 C   0  0
   10.8015    5.8319    0.0000 C   0  0
   10.0764    6.2477    0.0000 C   0  0
    9.3512    5.8319    0.0000 C   0  0
    8.6260    5.8319    0.0000 C   0  0
    7.9008    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3050    7.3817    0.0000 C   0  0
   15.5798    6.9673    0.0000 C   0  0
   14.8546    7.3817    0.0000 C   0  0
   14.1294    6.9673    0.0000 C   0  0
   13.4042    7.3817    0.0000 C   0  0
   12.6790    6.9673    0.0000 C   0  0
   11.9538    7.3817    0.0000 C   0  0
   11.2286    7.3817    0.0000 C   0  0
   10.5034    6.9673    0.0000 C   0  0
    9.7782    7.3817    0.0000 C   0  0
    9.0530    6.9673    0.0000 C   0  0
    8.3278    7.3817    0.0000 C   0  0
    7.6026    6.9673    0.0000 C   0  0
    6.8774    7.3817    0.0000 C   0  0
    6.1523    6.9673    0.0000 C   0  0
    5.4271    7.3817    0.0000 C   0  0
   20.4909   10.0466    0.0000 C   0  0
   19.7658    9.6313    0.0000 C   0  0
   19.0406   10.0466    0.0000 C   0  0
   18.3154    9.6313    0.0000 C   0  0
   17.5902   10.0466    0.0000 C   0  0
   16.8650    9.6313    0.0000 C   0  0
   16.1398   10.0466    0.0000 C   0  0
   15.4146    9.6313    0.0000 C   0  0
   14.6894   10.0466    0.0000 C   0  0
   13.9642    9.6313    0.0000 C   0  0
   13.2390   10.0466    0.0000 C   0  0
   12.5138   10.0466    0.0000 C   0  0
   11.7886    9.6313    0.0000 C   0  0
   11.0634   10.0466    0.0000 C   0  0
   10.3382    9.6313    0.0000 C   0  0
    9.6130   10.0466    0.0000 C   0  0
    8.8878    9.6313    0.0000 C   0  0
    8.1627   10.0466    0.0000 C   0  0
    7.4375    9.6313    0.0000 C   0  0
    6.7123   10.0466    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011570

> <Synonyms>
LMGL03011570

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011570

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24256

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6278    7.3816    0.0000 C   0  0
   19.9081    6.9673    0.0000 C   0  0  1  0  0  0
   19.1886    7.3816    0.0000 C   0  0
   18.4689    6.9673    0.0000 O   0  0
   17.7494    7.3816    0.0000 C   0  0
   17.7494    8.2133    0.0000 O   0  0
   19.4922    6.2477    0.0000 O   0  0
   18.7727    5.8318    0.0000 C   0  0
   18.7727    5.0000    0.0000 O   0  0
   18.0532    6.2477    0.0000 C   0  0
   17.0299    6.9673    0.0000 C   0  0
   20.6278    8.2126    0.0000 O   0  0
   21.2153    8.8002    0.0000 C   0  0
   21.2153    9.6311    0.0000 C   0  0
   21.9350    8.3846    0.0000 O   0  0
   17.3281    5.8318    0.0000 C   0  0
   16.6029    6.2477    0.0000 C   0  0
   15.8778    5.8318    0.0000 C   0  0
   15.1526    6.2477    0.0000 C   0  0
   14.4274    5.8318    0.0000 C   0  0
   13.7022    6.2477    0.0000 C   0  0
   12.9770    6.2477    0.0000 C   0  0
   12.2518    5.8318    0.0000 C   0  0
   11.5267    6.2477    0.0000 C   0  0
   10.8015    6.2477    0.0000 C   0  0
   10.0763    5.8318    0.0000 C   0  0
    9.3511    6.2477    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1756    6.2477    0.0000 C   0  0
    6.4504    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   16.3048    7.3816    0.0000 C   0  0
   15.5796    6.9673    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4041    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9673    0.0000 C   0  0
    9.7782    7.3816    0.0000 C   0  0
    9.0530    7.3816    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9673    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4907   10.0466    0.0000 C   0  0
   19.7656    9.6312    0.0000 C   0  0
   19.0404   10.0466    0.0000 C   0  0
   18.3152    9.6312    0.0000 C   0  0
   17.5900   10.0466    0.0000 C   0  0
   16.8648    9.6312    0.0000 C   0  0
   16.1396   10.0466    0.0000 C   0  0
   15.4145    9.6312    0.0000 C   0  0
   14.6893   10.0466    0.0000 C   0  0
   13.9641    9.6312    0.0000 C   0  0
   13.2389   10.0466    0.0000 C   0  0
   12.5137   10.0466    0.0000 C   0  0
   11.7885    9.6312    0.0000 C   0  0
   11.0633   10.0466    0.0000 C   0  0
   10.3382    9.6312    0.0000 C   0  0
    9.6130   10.0466    0.0000 C   0  0
    8.8878    9.6312    0.0000 C   0  0
    8.1626   10.0466    0.0000 C   0  0
    7.4374    9.6312    0.0000 C   0  0
    6.7122   10.0466    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011571

> <Synonyms>
LMGL03011571

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011571

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24257

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6276    7.3816    0.0000 C   0  0
   19.9079    6.9672    0.0000 C   0  0  1  0  0  0
   19.1884    7.3816    0.0000 C   0  0
   18.4687    6.9672    0.0000 O   0  0
   17.7493    7.3816    0.0000 C   0  0
   17.7493    8.2132    0.0000 O   0  0
   19.4920    6.2477    0.0000 O   0  0
   18.7725    5.8318    0.0000 C   0  0
   18.7725    5.0000    0.0000 O   0  0
   18.0530    6.2477    0.0000 C   0  0
   17.0297    6.9672    0.0000 C   0  0
   20.6276    8.2125    0.0000 O   0  0
   21.2151    8.8001    0.0000 C   0  0
   21.2151    9.6310    0.0000 C   0  0
   21.9347    8.3846    0.0000 O   0  0
   17.3280    5.8318    0.0000 C   0  0
   16.6028    6.2477    0.0000 C   0  0
   15.8776    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4273    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5266    5.8318    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6259    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4503    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3047    7.3816    0.0000 C   0  0
   15.5795    6.9672    0.0000 C   0  0
   14.8543    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    7.3816    0.0000 C   0  0
   10.5033    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9672    0.0000 C   0  0
    5.4270    7.3816    0.0000 C   0  0
   20.4905   10.0465    0.0000 C   0  0
   19.7654    9.6311    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3150    9.6311    0.0000 C   0  0
   17.5898   10.0465    0.0000 C   0  0
   16.8647    9.6311    0.0000 C   0  0
   16.1395   10.0465    0.0000 C   0  0
   15.4143    9.6311    0.0000 C   0  0
   14.6891   10.0465    0.0000 C   0  0
   13.9640    9.6311    0.0000 C   0  0
   13.2388   10.0465    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7884    9.6311    0.0000 C   0  0
   11.0633   10.0465    0.0000 C   0  0
   10.3381    9.6311    0.0000 C   0  0
    9.6129   10.0465    0.0000 C   0  0
    8.8877    9.6311    0.0000 C   0  0
    8.1626   10.0465    0.0000 C   0  0
    7.4374    9.6311    0.0000 C   0  0
    6.7122   10.0465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011572

> <Synonyms>
LMGL03011572

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011572

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24258

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8023    7.3631    0.0000 C   0  0
   20.0882    6.9520    0.0000 C   0  0  1  0  0  0
   19.3743    7.3631    0.0000 C   0  0
   18.6601    6.9520    0.0000 O   0  0
   17.9463    7.3631    0.0000 C   0  0
   17.9463    8.1883    0.0000 O   0  0
   19.6755    6.2380    0.0000 O   0  0
   18.9616    5.8254    0.0000 C   0  0
   18.9616    5.0000    0.0000 O   0  0
   18.2477    6.2380    0.0000 C   0  0
   17.2323    6.9520    0.0000 C   0  0
   20.8023    8.1876    0.0000 O   0  0
   21.3853    8.7707    0.0000 C   0  0
   21.3853    9.5952    0.0000 C   0  0
   22.0993    8.3583    0.0000 O   0  0
   17.5282    5.8254    0.0000 C   0  0
   16.8087    6.2380    0.0000 C   0  0
   16.0891    5.8254    0.0000 C   0  0
   15.3696    6.2380    0.0000 C   0  0
   14.6500    5.8254    0.0000 C   0  0
   13.9305    6.2380    0.0000 C   0  0
   13.2109    5.8254    0.0000 C   0  0
   12.4914    6.2380    0.0000 C   0  0
   11.7718    5.8254    0.0000 C   0  0
   11.0523    5.8254    0.0000 C   0  0
   10.3327    6.2380    0.0000 C   0  0
    9.6131    5.8254    0.0000 C   0  0
    8.8936    6.2380    0.0000 C   0  0
    8.1740    5.8254    0.0000 C   0  0
    7.4545    6.2380    0.0000 C   0  0
    6.7349    5.8254    0.0000 C   0  0
    6.0154    6.2380    0.0000 C   0  0
    5.2958    5.8254    0.0000 C   0  0
   16.5129    7.3631    0.0000 C   0  0
   15.7933    6.9520    0.0000 C   0  0
   15.0738    7.3631    0.0000 C   0  0
   14.3542    6.9520    0.0000 C   0  0
   13.6347    7.3631    0.0000 C   0  0
   12.9151    6.9520    0.0000 C   0  0
   12.1955    7.3631    0.0000 C   0  0
   11.4760    6.9520    0.0000 C   0  0
   10.7564    7.3631    0.0000 C   0  0
   10.0369    6.9520    0.0000 C   0  0
    9.3173    7.3631    0.0000 C   0  0
    8.5978    6.9520    0.0000 C   0  0
    7.8782    7.3631    0.0000 C   0  0
    7.1587    6.9520    0.0000 C   0  0
    6.4391    7.3631    0.0000 C   0  0
    5.7196    6.9520    0.0000 C   0  0
    5.0000    7.3631    0.0000 C   0  0
   20.6663   10.0074    0.0000 C   0  0
   19.9467    9.5953    0.0000 C   0  0
   19.2272   10.0074    0.0000 C   0  0
   18.5076    9.5953    0.0000 C   0  0
   17.7881   10.0074    0.0000 C   0  0
   17.0685    9.5953    0.0000 C   0  0
   16.3490   10.0074    0.0000 C   0  0
   15.6294    9.5953    0.0000 C   0  0
   14.9099   10.0074    0.0000 C   0  0
   14.1903    9.5953    0.0000 C   0  0
   13.4708   10.0074    0.0000 C   0  0
   12.7512   10.0074    0.0000 C   0  0
   12.0316    9.5953    0.0000 C   0  0
   11.3121   10.0074    0.0000 C   0  0
   10.5925    9.5953    0.0000 C   0  0
    9.8730   10.0074    0.0000 C   0  0
    9.1534    9.5953    0.0000 C   0  0
    8.4339   10.0074    0.0000 C   0  0
    7.7143    9.5953    0.0000 C   0  0
    6.9948   10.0074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011573

> <Synonyms>
LMGL03011573

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011573

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24259

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.4899    7.3586    0.0000 C   0  0
   20.7771    6.9482    0.0000 C   0  0  1  0  0  0
   20.0646    7.3586    0.0000 C   0  0
   19.3518    6.9482    0.0000 O   0  0
   18.6394    7.3586    0.0000 C   0  0
   18.6394    8.1821    0.0000 O   0  0
   20.3652    6.2356    0.0000 O   0  0
   19.6527    5.8238    0.0000 C   0  0
   19.6527    5.0000    0.0000 O   0  0
   18.9402    6.2356    0.0000 C   0  0
   17.9268    6.9482    0.0000 C   0  0
   21.4899    8.1815    0.0000 O   0  0
   22.0717    8.7634    0.0000 C   0  0
   22.0717    9.5863    0.0000 C   0  0
   22.7844    8.3518    0.0000 O   0  0
   18.2221    5.8238    0.0000 C   0  0
   17.5040    6.2356    0.0000 C   0  0
   16.7858    5.8238    0.0000 C   0  0
   16.0677    6.2356    0.0000 C   0  0
   15.3495    5.8238    0.0000 C   0  0
   14.6313    6.2356    0.0000 C   0  0
   13.9132    5.8238    0.0000 C   0  0
   13.1950    6.2356    0.0000 C   0  0
   12.4769    5.8238    0.0000 C   0  0
   11.7587    6.2356    0.0000 C   0  0
   11.0405    5.8238    0.0000 C   0  0
   10.3224    6.2356    0.0000 C   0  0
    9.6042    5.8238    0.0000 C   0  0
    8.8860    6.2356    0.0000 C   0  0
    8.1679    5.8238    0.0000 C   0  0
    7.4497    6.2356    0.0000 C   0  0
    6.7316    5.8238    0.0000 C   0  0
    6.0134    6.2356    0.0000 C   0  0
   17.2087    7.3586    0.0000 C   0  0
   16.4906    6.9482    0.0000 C   0  0
   15.7724    7.3586    0.0000 C   0  0
   15.0543    6.9482    0.0000 C   0  0
   14.3361    7.3586    0.0000 C   0  0
   13.6179    6.9482    0.0000 C   0  0
   12.8998    7.3586    0.0000 C   0  0
   12.1816    6.9482    0.0000 C   0  0
   11.4634    7.3586    0.0000 C   0  0
   10.7453    6.9482    0.0000 C   0  0
   10.0271    7.3586    0.0000 C   0  0
    9.3090    6.9482    0.0000 C   0  0
    8.5908    7.3586    0.0000 C   0  0
    7.8726    6.9482    0.0000 C   0  0
    7.1545    7.3586    0.0000 C   0  0
    6.4363    6.9482    0.0000 C   0  0
    5.7182    7.3586    0.0000 C   0  0
    5.0000    6.9482    0.0000 C   0  0
   21.3541    9.9977    0.0000 C   0  0
   20.6360    9.5864    0.0000 C   0  0
   19.9178    9.9977    0.0000 C   0  0
   19.1996    9.5864    0.0000 C   0  0
   18.4815    9.9977    0.0000 C   0  0
   17.7633    9.5864    0.0000 C   0  0
   17.0452    9.9977    0.0000 C   0  0
   16.3270    9.5864    0.0000 C   0  0
   15.6088    9.9977    0.0000 C   0  0
   14.8907    9.5864    0.0000 C   0  0
   14.1725    9.9977    0.0000 C   0  0
   13.4543    9.9977    0.0000 C   0  0
   12.7362    9.5864    0.0000 C   0  0
   12.0180    9.9977    0.0000 C   0  0
   11.2999    9.5864    0.0000 C   0  0
   10.5817    9.9977    0.0000 C   0  0
    9.8635    9.5864    0.0000 C   0  0
    9.1454    9.9977    0.0000 C   0  0
    8.4272    9.5864    0.0000 C   0  0
    7.7091    9.9977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011574

> <Synonyms>
LMGL03011574

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011574

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24260

> <Molecular_Formula>
C65H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.93979

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0780    7.3816    0.0000 C   0  0
   21.3583    6.9672    0.0000 C   0  0  1  0  0  0
   20.6389    7.3816    0.0000 C   0  0
   19.9191    6.9672    0.0000 O   0  0
   19.1997    7.3816    0.0000 C   0  0
   19.1997    8.2132    0.0000 O   0  0
   20.9424    6.2477    0.0000 O   0  0
   20.2229    5.8318    0.0000 C   0  0
   20.2229    5.0000    0.0000 O   0  0
   19.5035    6.2477    0.0000 C   0  0
   18.4802    6.9672    0.0000 C   0  0
   22.0780    8.2125    0.0000 O   0  0
   22.6655    8.8001    0.0000 C   0  0
   22.6655    9.6311    0.0000 C   0  0
   23.3852    8.3846    0.0000 O   0  0
   18.7784    5.8318    0.0000 C   0  0
   18.0532    6.2477    0.0000 C   0  0
   17.3280    5.8318    0.0000 C   0  0
   16.6028    6.2477    0.0000 C   0  0
   15.8777    5.8318    0.0000 C   0  0
   15.1525    6.2477    0.0000 C   0  0
   14.4273    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9770    6.2477    0.0000 C   0  0
   12.2518    5.8318    0.0000 C   0  0
   11.5266    6.2477    0.0000 C   0  0
   10.8014    6.2477    0.0000 C   0  0
   10.0762    5.8318    0.0000 C   0  0
    9.3511    6.2477    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4504    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.7551    7.3816    0.0000 C   0  0
   17.0299    6.9672    0.0000 C   0  0
   16.3047    7.3816    0.0000 C   0  0
   15.5795    6.9672    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1292    6.9672    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    6.9672    0.0000 C   0  0
   10.5033    7.3816    0.0000 C   0  0
    9.7781    6.9672    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3278    6.9672    0.0000 C   0  0
   21.9410   10.0465    0.0000 C   0  0
   21.2158    9.6312    0.0000 C   0  0
   20.4906   10.0465    0.0000 C   0  0
   19.7654    9.6312    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3151    9.6312    0.0000 C   0  0
   17.5899   10.0465    0.0000 C   0  0
   16.8647    9.6312    0.0000 C   0  0
   16.1395    9.6312    0.0000 C   0  0
   15.4144   10.0465    0.0000 C   0  0
   14.6892    9.6312    0.0000 C   0  0
   13.9640    9.6312    0.0000 C   0  0
   13.2388   10.0465    0.0000 C   0  0
   12.5136    9.6312    0.0000 C   0  0
   11.7885    9.6312    0.0000 C   0  0
   11.0633   10.0465    0.0000 C   0  0
   10.3381    9.6312    0.0000 C   0  0
    9.6129   10.0465    0.0000 C   0  0
    8.8878    9.6312    0.0000 C   0  0
    8.1626   10.0465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011575

> <Synonyms>
LMGL03011575

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011575

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24261

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0446    7.3769    0.0000 C   0  0
   21.3263    6.9634    0.0000 C   0  0  1  0  0  0
   20.6083    7.3769    0.0000 C   0  0
   19.8900    6.9634    0.0000 O   0  0
   19.1719    7.3769    0.0000 C   0  0
   19.1719    8.2070    0.0000 O   0  0
   20.9113    6.2453    0.0000 O   0  0
   20.1931    5.8302    0.0000 C   0  0
   20.1931    5.0000    0.0000 O   0  0
   19.4751    6.2453    0.0000 C   0  0
   18.4538    6.9634    0.0000 C   0  0
   22.0446    8.2063    0.0000 O   0  0
   22.6310    8.7927    0.0000 C   0  0
   22.6310    9.6220    0.0000 C   0  0
   23.3492    8.3779    0.0000 O   0  0
   18.7514    5.8302    0.0000 C   0  0
   18.0277    6.2453    0.0000 C   0  0
   17.3039    5.8302    0.0000 C   0  0
   16.5802    6.2453    0.0000 C   0  0
   15.8564    5.8302    0.0000 C   0  0
   15.1326    6.2453    0.0000 C   0  0
   14.4089    5.8302    0.0000 C   0  0
   13.6851    6.2453    0.0000 C   0  0
   12.9614    5.8302    0.0000 C   0  0
   12.2376    6.2453    0.0000 C   0  0
   11.5138    5.8302    0.0000 C   0  0
   10.7901    5.8302    0.0000 C   0  0
   10.0663    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    6.2453    0.0000 C   0  0
    7.8950    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   17.7301    7.3769    0.0000 C   0  0
   17.0064    6.9634    0.0000 C   0  0
   16.2826    7.3769    0.0000 C   0  0
   15.5589    6.9634    0.0000 C   0  0
   14.8351    7.3769    0.0000 C   0  0
   14.1113    6.9634    0.0000 C   0  0
   13.3876    7.3769    0.0000 C   0  0
   12.6638    7.3769    0.0000 C   0  0
   11.9401    6.9634    0.0000 C   0  0
   11.2163    7.3769    0.0000 C   0  0
   10.4925    6.9634    0.0000 C   0  0
    9.7688    7.3769    0.0000 C   0  0
    9.0450    6.9634    0.0000 C   0  0
    8.3213    7.3769    0.0000 C   0  0
   21.9078   10.0367    0.0000 C   0  0
   21.1841    9.6221    0.0000 C   0  0
   20.4603   10.0367    0.0000 C   0  0
   19.7366    9.6221    0.0000 C   0  0
   19.0128   10.0367    0.0000 C   0  0
   18.2890    9.6221    0.0000 C   0  0
   17.5653   10.0367    0.0000 C   0  0
   16.8415    9.6221    0.0000 C   0  0
   16.1178    9.6221    0.0000 C   0  0
   15.3940   10.0367    0.0000 C   0  0
   14.6702    9.6221    0.0000 C   0  0
   13.9465    9.6221    0.0000 C   0  0
   13.2227   10.0367    0.0000 C   0  0
   12.4990    9.6221    0.0000 C   0  0
   11.7752    9.6221    0.0000 C   0  0
   11.0514   10.0367    0.0000 C   0  0
   10.3277    9.6221    0.0000 C   0  0
    9.6039   10.0367    0.0000 C   0  0
    8.8802    9.6221    0.0000 C   0  0
    8.1564   10.0367    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011576

> <Synonyms>
LMGL03011576

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011576

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24262

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9773    7.3676    0.0000 C   0  0
   21.2618    6.9556    0.0000 C   0  0  1  0  0  0
   20.5466    7.3676    0.0000 C   0  0
   19.8312    6.9556    0.0000 O   0  0
   19.1160    7.3676    0.0000 C   0  0
   19.1160    8.1943    0.0000 O   0  0
   20.8484    6.2404    0.0000 O   0  0
   20.1331    5.8269    0.0000 C   0  0
   20.1331    5.0000    0.0000 O   0  0
   19.4179    6.2404    0.0000 C   0  0
   18.4007    6.9556    0.0000 C   0  0
   21.9773    8.1936    0.0000 O   0  0
   22.5614    8.7777    0.0000 C   0  0
   22.5614    9.6038    0.0000 C   0  0
   23.2768    8.3646    0.0000 O   0  0
   18.6971    5.8269    0.0000 C   0  0
   17.9762    6.2404    0.0000 C   0  0
   17.2553    5.8269    0.0000 C   0  0
   16.5344    6.2404    0.0000 C   0  0
   15.8135    5.8269    0.0000 C   0  0
   15.0926    6.2404    0.0000 C   0  0
   14.3717    5.8269    0.0000 C   0  0
   13.6508    6.2404    0.0000 C   0  0
   12.9299    5.8269    0.0000 C   0  0
   12.2090    6.2404    0.0000 C   0  0
   11.4881    5.8269    0.0000 C   0  0
   10.7672    6.2404    0.0000 C   0  0
   10.0463    5.8269    0.0000 C   0  0
    9.3254    6.2404    0.0000 C   0  0
    8.6045    5.8269    0.0000 C   0  0
    7.8836    6.2404    0.0000 C   0  0
    7.1627    5.8269    0.0000 C   0  0
    6.4418    6.2404    0.0000 C   0  0
    5.7209    5.8269    0.0000 C   0  0
    5.0000    6.2404    0.0000 C   0  0
   17.6799    7.3676    0.0000 C   0  0
   16.9590    6.9556    0.0000 C   0  0
   16.2381    7.3676    0.0000 C   0  0
   15.5172    6.9556    0.0000 C   0  0
   14.7963    7.3676    0.0000 C   0  0
   14.0754    6.9556    0.0000 C   0  0
   13.3544    7.3676    0.0000 C   0  0
   12.6335    6.9556    0.0000 C   0  0
   11.9126    7.3676    0.0000 C   0  0
   11.1917    6.9556    0.0000 C   0  0
   10.4708    7.3676    0.0000 C   0  0
    9.7499    6.9556    0.0000 C   0  0
    9.0290    7.3676    0.0000 C   0  0
    8.3081    6.9556    0.0000 C   0  0
    7.5872    7.3676    0.0000 C   0  0
   21.8411   10.0168    0.0000 C   0  0
   21.1202    9.6039    0.0000 C   0  0
   20.3993   10.0168    0.0000 C   0  0
   19.6784    9.6039    0.0000 C   0  0
   18.9575   10.0168    0.0000 C   0  0
   18.2366    9.6039    0.0000 C   0  0
   17.5157   10.0168    0.0000 C   0  0
   16.7948    9.6039    0.0000 C   0  0
   16.0739    9.6039    0.0000 C   0  0
   15.3529   10.0168    0.0000 C   0  0
   14.6320    9.6039    0.0000 C   0  0
   13.9111    9.6039    0.0000 C   0  0
   13.1902   10.0168    0.0000 C   0  0
   12.4693    9.6039    0.0000 C   0  0
   11.7484    9.6039    0.0000 C   0  0
   11.0275   10.0168    0.0000 C   0  0
   10.3066    9.6039    0.0000 C   0  0
    9.5857   10.0168    0.0000 C   0  0
    8.8648    9.6039    0.0000 C   0  0
    8.1439   10.0168    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011577

> <Synonyms>
LMGL03011577

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011577

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24263

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2895    7.3724    0.0000 C   0  0
   20.5725    6.9596    0.0000 C   0  0  1  0  0  0
   19.8559    7.3724    0.0000 C   0  0
   19.1389    6.9596    0.0000 O   0  0
   18.4223    7.3724    0.0000 C   0  0
   18.4223    8.2008    0.0000 O   0  0
   20.1583    6.2429    0.0000 O   0  0
   19.4415    5.8286    0.0000 C   0  0
   19.4415    5.0000    0.0000 O   0  0
   18.7249    6.2429    0.0000 C   0  0
   17.7055    6.9596    0.0000 C   0  0
   21.2895    8.2001    0.0000 O   0  0
   21.8747    8.7854    0.0000 C   0  0
   21.8747    9.6131    0.0000 C   0  0
   22.5915    8.3714    0.0000 O   0  0
   18.0026    5.8286    0.0000 C   0  0
   17.2802    6.2429    0.0000 C   0  0
   16.5579    5.8286    0.0000 C   0  0
   15.8355    6.2429    0.0000 C   0  0
   15.1131    5.8286    0.0000 C   0  0
   14.3908    6.2429    0.0000 C   0  0
   13.6684    5.8286    0.0000 C   0  0
   12.9460    6.2429    0.0000 C   0  0
   12.2237    5.8286    0.0000 C   0  0
   11.5013    6.2429    0.0000 C   0  0
   10.7789    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6118    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.9833    7.3724    0.0000 C   0  0
   16.2609    6.9596    0.0000 C   0  0
   15.5385    7.3724    0.0000 C   0  0
   14.8162    6.9596    0.0000 C   0  0
   14.0938    7.3724    0.0000 C   0  0
   13.3714    6.9596    0.0000 C   0  0
   12.6491    7.3724    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2043    6.9596    0.0000 C   0  0
   10.4820    7.3724    0.0000 C   0  0
    9.7596    6.9596    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
    7.5925    7.3724    0.0000 C   0  0
    6.8701    6.9596    0.0000 C   0  0
   21.1529   10.0270    0.0000 C   0  0
   20.4305    9.6132    0.0000 C   0  0
   19.7082   10.0270    0.0000 C   0  0
   18.9858    9.6132    0.0000 C   0  0
   18.2634   10.0270    0.0000 C   0  0
   17.5411    9.6132    0.0000 C   0  0
   16.8187   10.0270    0.0000 C   0  0
   16.0963    9.6132    0.0000 C   0  0
   15.3740    9.6132    0.0000 C   0  0
   14.6516   10.0270    0.0000 C   0  0
   13.9292    9.6132    0.0000 C   0  0
   13.2069    9.6132    0.0000 C   0  0
   12.4845   10.0270    0.0000 C   0  0
   11.7622    9.6132    0.0000 C   0  0
   11.0398    9.6132    0.0000 C   0  0
   10.3174   10.0270    0.0000 C   0  0
    9.5951    9.6132    0.0000 C   0  0
    8.8727   10.0270    0.0000 C   0  0
    8.1503    9.6132    0.0000 C   0  0
    7.4280   10.0270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011578

> <Synonyms>
LMGL03011578

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011578

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24264

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7550    7.4010    0.0000 C   0  0
   20.0294    6.9833    0.0000 C   0  0  1  0  0  0
   19.3041    7.4010    0.0000 C   0  0
   18.5785    6.9833    0.0000 O   0  0
   17.8532    7.4010    0.0000 C   0  0
   17.8532    8.2394    0.0000 O   0  0
   19.6101    6.2579    0.0000 O   0  0
   18.8847    5.8386    0.0000 C   0  0
   18.8847    5.0000    0.0000 O   0  0
   18.1594    6.2579    0.0000 C   0  0
   17.1278    6.9833    0.0000 C   0  0
   20.7550    8.2387    0.0000 O   0  0
   21.3473    8.8311    0.0000 C   0  0
   21.3473    9.6688    0.0000 C   0  0
   22.0728    8.4121    0.0000 O   0  0
   17.4285    5.8386    0.0000 C   0  0
   16.6974    6.2579    0.0000 C   0  0
   15.9663    5.8386    0.0000 C   0  0
   15.2352    5.8386    0.0000 C   0  0
   14.5041    6.2579    0.0000 C   0  0
   13.7730    5.8386    0.0000 C   0  0
   13.0419    5.8386    0.0000 C   0  0
   12.3109    6.2579    0.0000 C   0  0
   11.5798    5.8386    0.0000 C   0  0
   10.8487    5.8386    0.0000 C   0  0
   10.1176    6.2579    0.0000 C   0  0
    9.3865    5.8386    0.0000 C   0  0
    8.6554    5.8386    0.0000 C   0  0
    7.9243    6.2579    0.0000 C   0  0
    7.1933    5.8386    0.0000 C   0  0
    6.4622    5.8386    0.0000 C   0  0
    5.7311    6.2579    0.0000 C   0  0
    5.0000    5.8386    0.0000 C   0  0
   16.3968    7.4010    0.0000 C   0  0
   15.6657    6.9833    0.0000 C   0  0
   14.9346    7.4010    0.0000 C   0  0
   14.2036    6.9833    0.0000 C   0  0
   13.4725    7.4010    0.0000 C   0  0
   12.7414    6.9833    0.0000 C   0  0
   12.0103    7.4010    0.0000 C   0  0
   11.2792    7.4010    0.0000 C   0  0
   10.5481    6.9833    0.0000 C   0  0
    9.8170    7.4010    0.0000 C   0  0
    9.0860    7.4010    0.0000 C   0  0
    8.3549    6.9833    0.0000 C   0  0
    7.6238    7.4010    0.0000 C   0  0
    6.8927    6.9833    0.0000 C   0  0
    6.1616    7.4010    0.0000 C   0  0
   20.6168   10.0876    0.0000 C   0  0
   19.8857    9.6689    0.0000 C   0  0
   19.1546   10.0876    0.0000 C   0  0
   18.4235    9.6689    0.0000 C   0  0
   17.6925   10.0876    0.0000 C   0  0
   16.9614    9.6689    0.0000 C   0  0
   16.2303   10.0876    0.0000 C   0  0
   15.4992    9.6689    0.0000 C   0  0
   14.7681    9.6689    0.0000 C   0  0
   14.0370   10.0876    0.0000 C   0  0
   13.3059    9.6689    0.0000 C   0  0
   12.5749    9.6689    0.0000 C   0  0
   11.8438   10.0876    0.0000 C   0  0
   11.1127    9.6689    0.0000 C   0  0
   10.3816    9.6689    0.0000 C   0  0
    9.6505   10.0876    0.0000 C   0  0
    8.9194    9.6689    0.0000 C   0  0
    8.1883   10.0876    0.0000 C   0  0
    7.4573    9.6689    0.0000 C   0  0
    6.7262   10.0876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011579

> <Synonyms>
LMGL03011579

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011579

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24265

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6586    7.3863    0.0000 C   0  0
   19.9374    6.9711    0.0000 C   0  0  1  0  0  0
   19.2165    7.3863    0.0000 C   0  0
   18.4954    6.9711    0.0000 O   0  0
   17.7745    7.3863    0.0000 C   0  0
   17.7745    8.2196    0.0000 O   0  0
   19.5207    6.2502    0.0000 O   0  0
   18.7998    5.8335    0.0000 C   0  0
   18.7998    5.0000    0.0000 O   0  0
   18.0789    6.2502    0.0000 C   0  0
   17.0536    6.9711    0.0000 C   0  0
   20.6586    8.2189    0.0000 O   0  0
   21.2472    8.8076    0.0000 C   0  0
   21.2472    9.6402    0.0000 C   0  0
   21.9683    8.3913    0.0000 O   0  0
   17.3524    5.8335    0.0000 C   0  0
   16.6258    6.2502    0.0000 C   0  0
   15.8992    5.8335    0.0000 C   0  0
   15.1726    5.8335    0.0000 C   0  0
   14.4459    6.2502    0.0000 C   0  0
   13.7193    5.8335    0.0000 C   0  0
   12.9927    5.8335    0.0000 C   0  0
   12.2661    6.2502    0.0000 C   0  0
   11.5395    5.8335    0.0000 C   0  0
   10.8129    5.8335    0.0000 C   0  0
   10.0863    6.2502    0.0000 C   0  0
    9.3597    5.8335    0.0000 C   0  0
    8.6331    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2502    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
   16.3271    7.3863    0.0000 C   0  0
   15.6004    6.9711    0.0000 C   0  0
   14.8738    7.3863    0.0000 C   0  0
   14.1472    6.9711    0.0000 C   0  0
   13.4206    7.3863    0.0000 C   0  0
   12.6940    6.9711    0.0000 C   0  0
   11.9674    7.3863    0.0000 C   0  0
   11.2408    6.9711    0.0000 C   0  0
   10.5142    7.3863    0.0000 C   0  0
    9.7876    6.9711    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5212   10.0565    0.0000 C   0  0
   19.7946    9.6403    0.0000 C   0  0
   19.0680   10.0565    0.0000 C   0  0
   18.3414    9.6403    0.0000 C   0  0
   17.6148   10.0565    0.0000 C   0  0
   16.8882    9.6403    0.0000 C   0  0
   16.1616   10.0565    0.0000 C   0  0
   15.4349    9.6403    0.0000 C   0  0
   14.7083    9.6403    0.0000 C   0  0
   13.9817   10.0565    0.0000 C   0  0
   13.2551    9.6403    0.0000 C   0  0
   12.5285    9.6403    0.0000 C   0  0
   11.8019   10.0565    0.0000 C   0  0
   11.0753    9.6403    0.0000 C   0  0
   10.3487    9.6403    0.0000 C   0  0
    9.6221   10.0565    0.0000 C   0  0
    8.8954    9.6403    0.0000 C   0  0
    8.1688   10.0565    0.0000 C   0  0
    7.4422    9.6403    0.0000 C   0  0
    6.7156   10.0565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011580

> <Synonyms>
LMGL03011580

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011580

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24266

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6584    7.3863    0.0000 C   0  0
   19.9372    6.9711    0.0000 C   0  0  1  0  0  0
   19.2164    7.3863    0.0000 C   0  0
   18.4952    6.9711    0.0000 O   0  0
   17.7744    7.3863    0.0000 C   0  0
   17.7744    8.2196    0.0000 O   0  0
   19.5205    6.2502    0.0000 O   0  0
   18.7996    5.8335    0.0000 C   0  0
   18.7996    5.0000    0.0000 O   0  0
   18.0787    6.2502    0.0000 C   0  0
   17.0534    6.9711    0.0000 C   0  0
   20.6584    8.2188    0.0000 O   0  0
   21.2470    8.8076    0.0000 C   0  0
   21.2470    9.6402    0.0000 C   0  0
   21.9681    8.3912    0.0000 O   0  0
   17.3522    5.8335    0.0000 C   0  0
   16.6256    6.2502    0.0000 C   0  0
   15.8990    5.8335    0.0000 C   0  0
   15.1724    6.2502    0.0000 C   0  0
   14.4458    5.8335    0.0000 C   0  0
   13.7192    6.2502    0.0000 C   0  0
   12.9926    6.2502    0.0000 C   0  0
   12.2660    5.8335    0.0000 C   0  0
   11.5394    6.2502    0.0000 C   0  0
   10.8128    6.2502    0.0000 C   0  0
   10.0862    5.8335    0.0000 C   0  0
    9.3596    6.2502    0.0000 C   0  0
    8.6330    6.2502    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2502    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2502    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3269    7.3863    0.0000 C   0  0
   15.6003    6.9711    0.0000 C   0  0
   14.8737    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    7.3863    0.0000 C   0  0
   10.5141    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    6.9711    0.0000 C   0  0
    8.3343    7.3863    0.0000 C   0  0
    7.6077    6.9711    0.0000 C   0  0
    6.8811    7.3863    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3863    0.0000 C   0  0
   20.5210   10.0564    0.0000 C   0  0
   19.7944    9.6403    0.0000 C   0  0
   19.0678   10.0564    0.0000 C   0  0
   18.3412    9.6403    0.0000 C   0  0
   17.6146   10.0564    0.0000 C   0  0
   16.8880    9.6403    0.0000 C   0  0
   16.1614   10.0564    0.0000 C   0  0
   15.4348    9.6403    0.0000 C   0  0
   14.7082    9.6403    0.0000 C   0  0
   13.9816   10.0564    0.0000 C   0  0
   13.2550    9.6403    0.0000 C   0  0
   12.5284    9.6403    0.0000 C   0  0
   11.8018   10.0564    0.0000 C   0  0
   11.0752    9.6403    0.0000 C   0  0
   10.3486    9.6403    0.0000 C   0  0
    9.6220   10.0564    0.0000 C   0  0
    8.8954    9.6403    0.0000 C   0  0
    8.1688   10.0564    0.0000 C   0  0
    7.4422    9.6403    0.0000 C   0  0
    6.7156   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011581

> <Synonyms>
LMGL03011581

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011581

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24267

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6582    7.3862    0.0000 C   0  0
   19.9370    6.9711    0.0000 C   0  0  1  0  0  0
   19.2162    7.3862    0.0000 C   0  0
   18.4950    6.9711    0.0000 O   0  0
   17.7742    7.3862    0.0000 C   0  0
   17.7742    8.2195    0.0000 O   0  0
   19.5203    6.2501    0.0000 O   0  0
   18.7994    5.8335    0.0000 C   0  0
   18.7994    5.0000    0.0000 O   0  0
   18.0786    6.2501    0.0000 C   0  0
   17.0533    6.9711    0.0000 C   0  0
   20.6582    8.2188    0.0000 O   0  0
   21.2468    8.8075    0.0000 C   0  0
   21.2468    9.6401    0.0000 C   0  0
   21.9678    8.3912    0.0000 O   0  0
   17.3521    5.8335    0.0000 C   0  0
   16.6255    6.2501    0.0000 C   0  0
   15.8989    5.8335    0.0000 C   0  0
   15.1723    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2501    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   16.3268    7.3862    0.0000 C   0  0
   15.6002    6.9711    0.0000 C   0  0
   14.8736    7.3862    0.0000 C   0  0
   14.1470    6.9711    0.0000 C   0  0
   13.4204    7.3862    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6077    7.3862    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3862    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5208   10.0564    0.0000 C   0  0
   19.7942    9.6402    0.0000 C   0  0
   19.0676   10.0564    0.0000 C   0  0
   18.3410    9.6402    0.0000 C   0  0
   17.6144   10.0564    0.0000 C   0  0
   16.8878    9.6402    0.0000 C   0  0
   16.1613   10.0564    0.0000 C   0  0
   15.4347    9.6402    0.0000 C   0  0
   14.7081    9.6402    0.0000 C   0  0
   13.9815   10.0564    0.0000 C   0  0
   13.2549    9.6402    0.0000 C   0  0
   12.5283    9.6402    0.0000 C   0  0
   11.8017   10.0564    0.0000 C   0  0
   11.0751    9.6402    0.0000 C   0  0
   10.3485    9.6402    0.0000 C   0  0
    9.6219   10.0564    0.0000 C   0  0
    8.8953    9.6402    0.0000 C   0  0
    8.1687   10.0564    0.0000 C   0  0
    7.4422    9.6402    0.0000 C   0  0
    6.7156   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011582

> <Synonyms>
LMGL03011582

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011582

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24268

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6579    7.3862    0.0000 C   0  0
   19.9368    6.9711    0.0000 C   0  0  1  0  0  0
   19.2160    7.3862    0.0000 C   0  0
   18.4949    6.9711    0.0000 O   0  0
   17.7740    7.3862    0.0000 C   0  0
   17.7740    8.2195    0.0000 O   0  0
   19.5201    6.2501    0.0000 O   0  0
   18.7992    5.8335    0.0000 C   0  0
   18.7992    5.0000    0.0000 O   0  0
   18.0784    6.2501    0.0000 C   0  0
   17.0531    6.9711    0.0000 C   0  0
   20.6579    8.2188    0.0000 O   0  0
   21.2466    8.8075    0.0000 C   0  0
   21.2466    9.6400    0.0000 C   0  0
   21.9676    8.3911    0.0000 O   0  0
   17.3519    5.8335    0.0000 C   0  0
   16.6253    6.2501    0.0000 C   0  0
   15.8987    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4456    5.8335    0.0000 C   0  0
   13.7190    6.2501    0.0000 C   0  0
   12.9924    5.8335    0.0000 C   0  0
   12.2658    6.2501    0.0000 C   0  0
   11.5392    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8335    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9063    5.8335    0.0000 C   0  0
    7.1797    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3266    7.3862    0.0000 C   0  0
   15.6000    6.9711    0.0000 C   0  0
   14.8734    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4203    7.3862    0.0000 C   0  0
   12.6937    6.9711    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2405    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8810    7.3862    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3862    0.0000 C   0  0
   20.5206   10.0563    0.0000 C   0  0
   19.7940    9.6401    0.0000 C   0  0
   19.0674   10.0563    0.0000 C   0  0
   18.3409    9.6401    0.0000 C   0  0
   17.6143   10.0563    0.0000 C   0  0
   16.8877    9.6401    0.0000 C   0  0
   16.1611   10.0563    0.0000 C   0  0
   15.4345    9.6401    0.0000 C   0  0
   14.7079    9.6401    0.0000 C   0  0
   13.9814   10.0563    0.0000 C   0  0
   13.2548    9.6401    0.0000 C   0  0
   12.5282    9.6401    0.0000 C   0  0
   11.8016   10.0563    0.0000 C   0  0
   11.0750    9.6401    0.0000 C   0  0
   10.3485    9.6401    0.0000 C   0  0
    9.6219   10.0563    0.0000 C   0  0
    8.8953    9.6401    0.0000 C   0  0
    8.1687   10.0563    0.0000 C   0  0
    7.4421    9.6401    0.0000 C   0  0
    6.7155   10.0563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011583

> <Synonyms>
LMGL03011583

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011583

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24269

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8323    7.3676    0.0000 C   0  0
   20.1168    6.9557    0.0000 C   0  0  1  0  0  0
   19.4016    7.3676    0.0000 C   0  0
   18.6861    6.9557    0.0000 O   0  0
   17.9709    7.3676    0.0000 C   0  0
   17.9709    8.1944    0.0000 O   0  0
   19.7034    6.2404    0.0000 O   0  0
   18.9881    5.8270    0.0000 C   0  0
   18.9881    5.0000    0.0000 O   0  0
   18.2728    6.2404    0.0000 C   0  0
   17.2555    6.9557    0.0000 C   0  0
   20.8323    8.1937    0.0000 O   0  0
   21.4164    8.7778    0.0000 C   0  0
   21.4164    9.6039    0.0000 C   0  0
   22.1318    8.3647    0.0000 O   0  0
   17.5520    5.8270    0.0000 C   0  0
   16.8311    6.2404    0.0000 C   0  0
   16.1102    5.8270    0.0000 C   0  0
   15.3893    6.2404    0.0000 C   0  0
   14.6683    5.8270    0.0000 C   0  0
   13.9474    6.2404    0.0000 C   0  0
   13.2265    5.8270    0.0000 C   0  0
   12.5056    6.2404    0.0000 C   0  0
   11.7847    5.8270    0.0000 C   0  0
   11.0637    6.2404    0.0000 C   0  0
   10.3428    5.8270    0.0000 C   0  0
    9.6219    6.2404    0.0000 C   0  0
    8.9010    5.8270    0.0000 C   0  0
    8.1801    6.2404    0.0000 C   0  0
    7.4591    5.8270    0.0000 C   0  0
    6.7382    6.2404    0.0000 C   0  0
    6.0173    5.8270    0.0000 C   0  0
    5.2964    6.2404    0.0000 C   0  0
   16.5347    7.3676    0.0000 C   0  0
   15.8138    6.9557    0.0000 C   0  0
   15.0929    7.3676    0.0000 C   0  0
   14.3720    6.9557    0.0000 C   0  0
   13.6510    7.3676    0.0000 C   0  0
   12.9301    6.9557    0.0000 C   0  0
   12.2092    7.3676    0.0000 C   0  0
   11.4883    6.9557    0.0000 C   0  0
   10.7674    7.3676    0.0000 C   0  0
   10.0464    6.9557    0.0000 C   0  0
    9.3255    7.3676    0.0000 C   0  0
    8.6046    6.9557    0.0000 C   0  0
    7.8837    7.3676    0.0000 C   0  0
    7.1628    6.9557    0.0000 C   0  0
    6.4418    7.3676    0.0000 C   0  0
    5.7209    6.9557    0.0000 C   0  0
    5.0000    7.3676    0.0000 C   0  0
   20.6960   10.0169    0.0000 C   0  0
   19.9751    9.6040    0.0000 C   0  0
   19.2542   10.0169    0.0000 C   0  0
   18.5333    9.6040    0.0000 C   0  0
   17.8124   10.0169    0.0000 C   0  0
   17.0914    9.6040    0.0000 C   0  0
   16.3705   10.0169    0.0000 C   0  0
   15.6496    9.6040    0.0000 C   0  0
   14.9287    9.6040    0.0000 C   0  0
   14.2078   10.0169    0.0000 C   0  0
   13.4868    9.6040    0.0000 C   0  0
   12.7659    9.6040    0.0000 C   0  0
   12.0450   10.0169    0.0000 C   0  0
   11.3241    9.6040    0.0000 C   0  0
   10.6032    9.6040    0.0000 C   0  0
    9.8822   10.0169    0.0000 C   0  0
    9.1613    9.6040    0.0000 C   0  0
    8.4404   10.0169    0.0000 C   0  0
    7.7195    9.6040    0.0000 C   0  0
    6.9986   10.0169    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011584

> <Synonyms>
LMGL03011584

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011584

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24270

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9790    7.3678    0.0000 C   0  0
   21.2634    6.9558    0.0000 C   0  0  1  0  0  0
   20.5482    7.3678    0.0000 C   0  0
   19.8326    6.9558    0.0000 O   0  0
   19.1173    7.3678    0.0000 C   0  0
   19.1173    8.1946    0.0000 O   0  0
   20.8500    6.2405    0.0000 O   0  0
   20.1346    5.8270    0.0000 C   0  0
   20.1346    5.0000    0.0000 O   0  0
   19.4193    6.2405    0.0000 C   0  0
   18.4020    6.9558    0.0000 C   0  0
   21.9790    8.1939    0.0000 O   0  0
   22.5631    8.7781    0.0000 C   0  0
   22.5631    9.6042    0.0000 C   0  0
   23.2785    8.3649    0.0000 O   0  0
   18.6985    5.8270    0.0000 C   0  0
   17.9775    6.2405    0.0000 C   0  0
   17.2565    5.8270    0.0000 C   0  0
   16.5355    6.2405    0.0000 C   0  0
   15.8146    5.8270    0.0000 C   0  0
   15.0936    6.2405    0.0000 C   0  0
   14.3726    5.8270    0.0000 C   0  0
   13.6517    6.2405    0.0000 C   0  0
   12.9307    5.8270    0.0000 C   0  0
   12.2097    6.2405    0.0000 C   0  0
   11.4887    5.8270    0.0000 C   0  0
   10.7678    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3258    5.8270    0.0000 C   0  0
    8.6049    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4419    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   17.6811    7.3678    0.0000 C   0  0
   16.9601    6.9558    0.0000 C   0  0
   16.2391    7.3678    0.0000 C   0  0
   15.5182    6.9558    0.0000 C   0  0
   14.7972    7.3678    0.0000 C   0  0
   14.0762    6.9558    0.0000 C   0  0
   13.3553    7.3678    0.0000 C   0  0
   12.6343    6.9558    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1923    6.9558    0.0000 C   0  0
   10.4714    7.3678    0.0000 C   0  0
    9.7504    6.9558    0.0000 C   0  0
    9.0294    7.3678    0.0000 C   0  0
    8.3085    6.9558    0.0000 C   0  0
   21.8427   10.0173    0.0000 C   0  0
   21.1217    9.6043    0.0000 C   0  0
   20.4008   10.0173    0.0000 C   0  0
   19.6798    9.6043    0.0000 C   0  0
   18.9588   10.0173    0.0000 C   0  0
   18.2378    9.6043    0.0000 C   0  0
   17.5169   10.0173    0.0000 C   0  0
   16.7959    9.6043    0.0000 C   0  0
   16.0749   10.0173    0.0000 C   0  0
   15.3540    9.6043    0.0000 C   0  0
   14.6330   10.0173    0.0000 C   0  0
   13.9120   10.0173    0.0000 C   0  0
   13.1910    9.6043    0.0000 C   0  0
   12.4701   10.0173    0.0000 C   0  0
   11.7491   10.0173    0.0000 C   0  0
   11.0281    9.6043    0.0000 C   0  0
   10.3072   10.0173    0.0000 C   0  0
    9.5862    9.6043    0.0000 C   0  0
    8.8652   10.0173    0.0000 C   0  0
    8.1442    9.6043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011585

> <Synonyms>
LMGL03011585

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011585

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24271

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9788    7.3678    0.0000 C   0  0
   21.2632    6.9558    0.0000 C   0  0  1  0  0  0
   20.5480    7.3678    0.0000 C   0  0
   19.8324    6.9558    0.0000 O   0  0
   19.1171    7.3678    0.0000 C   0  0
   19.1171    8.1946    0.0000 O   0  0
   20.8498    6.2405    0.0000 O   0  0
   20.1344    5.8270    0.0000 C   0  0
   20.1344    5.0000    0.0000 O   0  0
   19.4191    6.2405    0.0000 C   0  0
   18.4018    6.9558    0.0000 C   0  0
   21.9788    8.1939    0.0000 O   0  0
   22.5628    8.7780    0.0000 C   0  0
   22.5628    9.6041    0.0000 C   0  0
   23.2783    8.3649    0.0000 O   0  0
   18.6983    5.8270    0.0000 C   0  0
   17.9773    6.2405    0.0000 C   0  0
   17.2564    5.8270    0.0000 C   0  0
   16.5354    6.2405    0.0000 C   0  0
   15.8144    5.8270    0.0000 C   0  0
   15.0935    6.2405    0.0000 C   0  0
   14.3725    5.8270    0.0000 C   0  0
   13.6515    6.2405    0.0000 C   0  0
   12.9306    5.8270    0.0000 C   0  0
   12.2096    6.2405    0.0000 C   0  0
   11.4887    5.8270    0.0000 C   0  0
   10.7677    6.2405    0.0000 C   0  0
   10.0467    5.8270    0.0000 C   0  0
    9.3258    6.2405    0.0000 C   0  0
    8.6048    5.8270    0.0000 C   0  0
    7.8838    6.2405    0.0000 C   0  0
    7.1629    5.8270    0.0000 C   0  0
    6.4419    6.2405    0.0000 C   0  0
    5.7210    5.8270    0.0000 C   0  0
    5.0000    6.2405    0.0000 C   0  0
   17.6809    7.3678    0.0000 C   0  0
   16.9600    6.9558    0.0000 C   0  0
   16.2390    7.3678    0.0000 C   0  0
   15.5180    6.9558    0.0000 C   0  0
   14.7971    7.3678    0.0000 C   0  0
   14.0761    6.9558    0.0000 C   0  0
   13.3552    7.3678    0.0000 C   0  0
   12.6342    7.3678    0.0000 C   0  0
   11.9132    6.9558    0.0000 C   0  0
   11.1923    7.3678    0.0000 C   0  0
   10.4713    6.9558    0.0000 C   0  0
    9.7503    7.3678    0.0000 C   0  0
    9.0294    6.9558    0.0000 C   0  0
    8.3084    7.3678    0.0000 C   0  0
   21.8425   10.0172    0.0000 C   0  0
   21.1215    9.6042    0.0000 C   0  0
   20.4006   10.0172    0.0000 C   0  0
   19.6796    9.6042    0.0000 C   0  0
   18.9586   10.0172    0.0000 C   0  0
   18.2377    9.6042    0.0000 C   0  0
   17.5167   10.0172    0.0000 C   0  0
   16.7957    9.6042    0.0000 C   0  0
   16.0748   10.0172    0.0000 C   0  0
   15.3538    9.6042    0.0000 C   0  0
   14.6329   10.0172    0.0000 C   0  0
   13.9119   10.0172    0.0000 C   0  0
   13.1909    9.6042    0.0000 C   0  0
   12.4700   10.0172    0.0000 C   0  0
   11.7490   10.0172    0.0000 C   0  0
   11.0280    9.6042    0.0000 C   0  0
   10.3071   10.0172    0.0000 C   0  0
    9.5861    9.6042    0.0000 C   0  0
    8.8652   10.0172    0.0000 C   0  0
    8.1442    9.6042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011586

> <Synonyms>
LMGL03011586

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011586

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24272

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2268    7.3632    0.0000 C   0  0
   20.5126    6.9521    0.0000 C   0  0  1  0  0  0
   19.7987    7.3632    0.0000 C   0  0
   19.0846    6.9521    0.0000 O   0  0
   18.3707    7.3632    0.0000 C   0  0
   18.3707    8.1885    0.0000 O   0  0
   20.1000    6.2381    0.0000 O   0  0
   19.3860    5.8254    0.0000 C   0  0
   19.3860    5.0000    0.0000 O   0  0
   18.6721    6.2381    0.0000 C   0  0
   17.6567    6.9521    0.0000 C   0  0
   21.2268    8.1878    0.0000 O   0  0
   21.8098    8.7708    0.0000 C   0  0
   21.8098    9.5954    0.0000 C   0  0
   22.5239    8.3585    0.0000 O   0  0
   17.9526    5.8254    0.0000 C   0  0
   17.2330    6.2381    0.0000 C   0  0
   16.5134    5.8254    0.0000 C   0  0
   15.7938    6.2381    0.0000 C   0  0
   15.0742    5.8254    0.0000 C   0  0
   14.3547    6.2381    0.0000 C   0  0
   13.6351    5.8254    0.0000 C   0  0
   12.9155    6.2381    0.0000 C   0  0
   12.1959    5.8254    0.0000 C   0  0
   11.4763    6.2381    0.0000 C   0  0
   10.7567    5.8254    0.0000 C   0  0
   10.0371    6.2381    0.0000 C   0  0
    9.3175    5.8254    0.0000 C   0  0
    8.5979    6.2381    0.0000 C   0  0
    7.8784    5.8254    0.0000 C   0  0
    7.1588    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9372    7.3632    0.0000 C   0  0
   16.2176    6.9521    0.0000 C   0  0
   15.4980    7.3632    0.0000 C   0  0
   14.7784    6.9521    0.0000 C   0  0
   14.0588    7.3632    0.0000 C   0  0
   13.3392    6.9521    0.0000 C   0  0
   12.6196    7.3632    0.0000 C   0  0
   11.9001    6.9521    0.0000 C   0  0
   11.1805    7.3632    0.0000 C   0  0
   10.4609    6.9521    0.0000 C   0  0
    9.7413    7.3632    0.0000 C   0  0
    9.0217    6.9521    0.0000 C   0  0
    8.3021    7.3632    0.0000 C   0  0
    7.5825    6.9521    0.0000 C   0  0
    6.8629    7.3632    0.0000 C   0  0
   21.0908   10.0076    0.0000 C   0  0
   20.3712    9.5955    0.0000 C   0  0
   19.6516   10.0076    0.0000 C   0  0
   18.9320    9.5955    0.0000 C   0  0
   18.2125   10.0076    0.0000 C   0  0
   17.4929    9.5955    0.0000 C   0  0
   16.7733   10.0076    0.0000 C   0  0
   16.0537    9.5955    0.0000 C   0  0
   15.3341   10.0076    0.0000 C   0  0
   14.6145    9.5955    0.0000 C   0  0
   13.8949   10.0076    0.0000 C   0  0
   13.1753   10.0076    0.0000 C   0  0
   12.4557    9.5955    0.0000 C   0  0
   11.7362   10.0076    0.0000 C   0  0
   11.0166   10.0076    0.0000 C   0  0
   10.2970    9.5955    0.0000 C   0  0
    9.5774   10.0076    0.0000 C   0  0
    8.8578    9.5955    0.0000 C   0  0
    8.1382   10.0076    0.0000 C   0  0
    7.4186    9.5955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011587

> <Synonyms>
LMGL03011587

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011587

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24273

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6928    7.3915    0.0000 C   0  0
   19.9701    6.9754    0.0000 C   0  0  1  0  0  0
   19.2476    7.3915    0.0000 C   0  0
   18.5249    6.9754    0.0000 O   0  0
   17.8025    7.3915    0.0000 C   0  0
   17.8025    8.2266    0.0000 O   0  0
   19.5525    6.2529    0.0000 O   0  0
   18.8299    5.8353    0.0000 C   0  0
   18.8299    5.0000    0.0000 O   0  0
   18.1075    6.2529    0.0000 C   0  0
   17.0799    6.9754    0.0000 C   0  0
   20.6928    8.2259    0.0000 O   0  0
   21.2827    8.8160    0.0000 C   0  0
   21.2827    9.6504    0.0000 C   0  0
   22.0054    8.3987    0.0000 O   0  0
   17.3794    5.8353    0.0000 C   0  0
   16.6512    6.2529    0.0000 C   0  0
   15.9230    5.8353    0.0000 C   0  0
   15.1948    5.8353    0.0000 C   0  0
   14.4666    6.2529    0.0000 C   0  0
   13.7384    5.8353    0.0000 C   0  0
   13.0102    5.8353    0.0000 C   0  0
   12.2820    6.2529    0.0000 C   0  0
   11.5538    5.8353    0.0000 C   0  0
   10.8256    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3518    7.3915    0.0000 C   0  0
   15.6236    6.9754    0.0000 C   0  0
   14.8954    7.3915    0.0000 C   0  0
   14.1672    6.9754    0.0000 C   0  0
   13.4390    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    7.3915    0.0000 C   0  0
   10.5262    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    6.9754    0.0000 C   0  0
    8.3416    7.3915    0.0000 C   0  0
    7.6134    6.9754    0.0000 C   0  0
    6.8852    7.3915    0.0000 C   0  0
    6.1570    6.9754    0.0000 C   0  0
   20.5551   10.0676    0.0000 C   0  0
   19.8269    9.6505    0.0000 C   0  0
   19.0987   10.0676    0.0000 C   0  0
   18.3706    9.6505    0.0000 C   0  0
   17.6424   10.0676    0.0000 C   0  0
   16.9142    9.6505    0.0000 C   0  0
   16.1860   10.0676    0.0000 C   0  0
   15.4578    9.6505    0.0000 C   0  0
   14.7296   10.0676    0.0000 C   0  0
   14.0014    9.6505    0.0000 C   0  0
   13.2732   10.0676    0.0000 C   0  0
   12.5450   10.0676    0.0000 C   0  0
   11.8168    9.6505    0.0000 C   0  0
   11.0886   10.0676    0.0000 C   0  0
   10.3604   10.0676    0.0000 C   0  0
    9.6322    9.6505    0.0000 C   0  0
    8.9040   10.0676    0.0000 C   0  0
    8.1758    9.6505    0.0000 C   0  0
    7.4476   10.0676    0.0000 C   0  0
    6.7194    9.6505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011588

> <Synonyms>
LMGL03011588

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011588

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24274

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6926    7.3915    0.0000 C   0  0
   19.9699    6.9754    0.0000 C   0  0  1  0  0  0
   19.2474    7.3915    0.0000 C   0  0
   18.5247    6.9754    0.0000 O   0  0
   17.8023    7.3915    0.0000 C   0  0
   17.8023    8.2266    0.0000 O   0  0
   19.5523    6.2529    0.0000 O   0  0
   18.8297    5.8353    0.0000 C   0  0
   18.8297    5.0000    0.0000 O   0  0
   18.1073    6.2529    0.0000 C   0  0
   17.0798    6.9754    0.0000 C   0  0
   20.6926    8.2259    0.0000 O   0  0
   21.2825    8.8159    0.0000 C   0  0
   21.2825    9.6503    0.0000 C   0  0
   22.0051    8.3986    0.0000 O   0  0
   17.3792    5.8353    0.0000 C   0  0
   16.6510    6.2529    0.0000 C   0  0
   15.9228    5.8353    0.0000 C   0  0
   15.1947    5.8353    0.0000 C   0  0
   14.4665    6.2529    0.0000 C   0  0
   13.7383    5.8353    0.0000 C   0  0
   13.0101    5.8353    0.0000 C   0  0
   12.2819    6.2529    0.0000 C   0  0
   11.5537    5.8353    0.0000 C   0  0
   10.8255    5.8353    0.0000 C   0  0
   10.0973    6.2529    0.0000 C   0  0
    9.3691    5.8353    0.0000 C   0  0
    8.6409    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    6.2529    0.0000 C   0  0
    5.7282    5.8353    0.0000 C   0  0
    5.0000    6.2529    0.0000 C   0  0
   16.3517    7.3915    0.0000 C   0  0
   15.6235    6.9754    0.0000 C   0  0
   14.8953    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7107    6.9754    0.0000 C   0  0
   11.9825    7.3915    0.0000 C   0  0
   11.2543    7.3915    0.0000 C   0  0
   10.5261    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    6.9754    0.0000 C   0  0
    6.1570    7.3915    0.0000 C   0  0
   20.5549   10.0675    0.0000 C   0  0
   19.8267    9.6504    0.0000 C   0  0
   19.0986   10.0675    0.0000 C   0  0
   18.3704    9.6504    0.0000 C   0  0
   17.6422   10.0675    0.0000 C   0  0
   16.9140    9.6504    0.0000 C   0  0
   16.1858   10.0675    0.0000 C   0  0
   15.4576    9.6504    0.0000 C   0  0
   14.7294   10.0675    0.0000 C   0  0
   14.0012    9.6504    0.0000 C   0  0
   13.2730   10.0675    0.0000 C   0  0
   12.5449   10.0675    0.0000 C   0  0
   11.8167    9.6504    0.0000 C   0  0
   11.0885   10.0675    0.0000 C   0  0
   10.3603   10.0675    0.0000 C   0  0
    9.6321    9.6504    0.0000 C   0  0
    8.9039   10.0675    0.0000 C   0  0
    8.1757    9.6504    0.0000 C   0  0
    7.4475   10.0675    0.0000 C   0  0
    6.7193    9.6504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011589

> <Synonyms>
LMGL03011589

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011589

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24275

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5978    7.3771    0.0000 C   0  0
   19.8794    6.9635    0.0000 C   0  0  1  0  0  0
   19.1614    7.3771    0.0000 C   0  0
   18.4430    6.9635    0.0000 O   0  0
   17.7250    7.3771    0.0000 C   0  0
   17.7250    8.2071    0.0000 O   0  0
   19.4644    6.2453    0.0000 O   0  0
   18.7462    5.8302    0.0000 C   0  0
   18.7462    5.0000    0.0000 O   0  0
   18.0281    6.2453    0.0000 C   0  0
   17.0068    6.9635    0.0000 C   0  0
   20.5978    8.2064    0.0000 O   0  0
   21.1842    8.7929    0.0000 C   0  0
   21.1842    9.6222    0.0000 C   0  0
   21.9024    8.3781    0.0000 O   0  0
   17.3045    5.8302    0.0000 C   0  0
   16.5807    6.2453    0.0000 C   0  0
   15.8569    5.8302    0.0000 C   0  0
   15.1331    6.2453    0.0000 C   0  0
   14.4093    5.8302    0.0000 C   0  0
   13.6855    6.2453    0.0000 C   0  0
   12.9617    6.2453    0.0000 C   0  0
   12.2379    5.8302    0.0000 C   0  0
   11.5141    6.2453    0.0000 C   0  0
   10.7903    6.2453    0.0000 C   0  0
   10.0665    5.8302    0.0000 C   0  0
    9.3427    6.2453    0.0000 C   0  0
    8.6190    6.2453    0.0000 C   0  0
    7.8952    5.8302    0.0000 C   0  0
    7.1714    6.2453    0.0000 C   0  0
    6.4476    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2831    7.3771    0.0000 C   0  0
   15.5593    6.9635    0.0000 C   0  0
   14.8355    7.3771    0.0000 C   0  0
   14.1117    6.9635    0.0000 C   0  0
   13.3879    7.3771    0.0000 C   0  0
   12.6641    6.9635    0.0000 C   0  0
   11.9404    7.3771    0.0000 C   0  0
   11.2166    6.9635    0.0000 C   0  0
   10.4928    7.3771    0.0000 C   0  0
    9.7690    6.9635    0.0000 C   0  0
    9.0452    7.3771    0.0000 C   0  0
    8.3214    6.9635    0.0000 C   0  0
    7.5976    7.3771    0.0000 C   0  0
    6.8738    6.9635    0.0000 C   0  0
    6.1500    7.3771    0.0000 C   0  0
    5.4262    6.9635    0.0000 C   0  0
   20.4610   10.0369    0.0000 C   0  0
   19.7372    9.6223    0.0000 C   0  0
   19.0134   10.0369    0.0000 C   0  0
   18.2896    9.6223    0.0000 C   0  0
   17.5658   10.0369    0.0000 C   0  0
   16.8420    9.6223    0.0000 C   0  0
   16.1182   10.0369    0.0000 C   0  0
   15.3945    9.6223    0.0000 C   0  0
   14.6707   10.0369    0.0000 C   0  0
   13.9469    9.6223    0.0000 C   0  0
   13.2231   10.0369    0.0000 C   0  0
   12.4993   10.0369    0.0000 C   0  0
   11.7755    9.6223    0.0000 C   0  0
   11.0517   10.0369    0.0000 C   0  0
   10.3279   10.0369    0.0000 C   0  0
    9.6041    9.6223    0.0000 C   0  0
    8.8803   10.0369    0.0000 C   0  0
    8.1565    9.6223    0.0000 C   0  0
    7.4327   10.0369    0.0000 C   0  0
    6.7090    9.6223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011590

> <Synonyms>
LMGL03011590

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011590

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24276

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5976    7.3770    0.0000 C   0  0
   19.8792    6.9635    0.0000 C   0  0  1  0  0  0
   19.1612    7.3770    0.0000 C   0  0
   18.4428    6.9635    0.0000 O   0  0
   17.7248    7.3770    0.0000 C   0  0
   17.7248    8.2071    0.0000 O   0  0
   19.4642    6.2453    0.0000 O   0  0
   18.7460    5.8302    0.0000 C   0  0
   18.7460    5.0000    0.0000 O   0  0
   18.0280    6.2453    0.0000 C   0  0
   17.0066    6.9635    0.0000 C   0  0
   20.5976    8.2064    0.0000 O   0  0
   21.1840    8.7928    0.0000 C   0  0
   21.1840    9.6222    0.0000 C   0  0
   21.9022    8.3781    0.0000 O   0  0
   17.3043    5.8302    0.0000 C   0  0
   16.5805    6.2453    0.0000 C   0  0
   15.8567    5.8302    0.0000 C   0  0
   15.1329    6.2453    0.0000 C   0  0
   14.4092    5.8302    0.0000 C   0  0
   13.6854    6.2453    0.0000 C   0  0
   12.9616    5.8302    0.0000 C   0  0
   12.2378    6.2453    0.0000 C   0  0
   11.5140    5.8302    0.0000 C   0  0
   10.7903    5.8302    0.0000 C   0  0
   10.0665    6.2453    0.0000 C   0  0
    9.3427    5.8302    0.0000 C   0  0
    8.6189    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4476    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2830    7.3770    0.0000 C   0  0
   15.5592    6.9635    0.0000 C   0  0
   14.8354    7.3770    0.0000 C   0  0
   14.1116    6.9635    0.0000 C   0  0
   13.3878    7.3770    0.0000 C   0  0
   12.6640    6.9635    0.0000 C   0  0
   11.9403    7.3770    0.0000 C   0  0
   11.2165    7.3770    0.0000 C   0  0
   10.4927    6.9635    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    6.9635    0.0000 C   0  0
    8.3214    7.3770    0.0000 C   0  0
    7.5976    6.9635    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
    6.1500    6.9635    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4608   10.0368    0.0000 C   0  0
   19.7370    9.6223    0.0000 C   0  0
   19.0132   10.0368    0.0000 C   0  0
   18.2894    9.6223    0.0000 C   0  0
   17.5657   10.0368    0.0000 C   0  0
   16.8419    9.6223    0.0000 C   0  0
   16.1181   10.0368    0.0000 C   0  0
   15.3943    9.6223    0.0000 C   0  0
   14.6705   10.0368    0.0000 C   0  0
   13.9467    9.6223    0.0000 C   0  0
   13.2230   10.0368    0.0000 C   0  0
   12.4992   10.0368    0.0000 C   0  0
   11.7754    9.6223    0.0000 C   0  0
   11.0516   10.0368    0.0000 C   0  0
   10.3278   10.0368    0.0000 C   0  0
    9.6041    9.6223    0.0000 C   0  0
    8.8803   10.0368    0.0000 C   0  0
    8.1565    9.6223    0.0000 C   0  0
    7.4327   10.0368    0.0000 C   0  0
    6.7089    9.6223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011591

> <Synonyms>
LMGL03011591

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011591

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24277

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5974    7.3770    0.0000 C   0  0
   19.8791    6.9634    0.0000 C   0  0  1  0  0  0
   19.1610    7.3770    0.0000 C   0  0
   18.4427    6.9634    0.0000 O   0  0
   17.7246    7.3770    0.0000 C   0  0
   17.7246    8.2070    0.0000 O   0  0
   19.4640    6.2453    0.0000 O   0  0
   18.7458    5.8302    0.0000 C   0  0
   18.7458    5.0000    0.0000 O   0  0
   18.0278    6.2453    0.0000 C   0  0
   17.0065    6.9634    0.0000 C   0  0
   20.5974    8.2063    0.0000 O   0  0
   21.1838    8.7928    0.0000 C   0  0
   21.1838    9.6221    0.0000 C   0  0
   21.9020    8.3780    0.0000 O   0  0
   17.3041    5.8302    0.0000 C   0  0
   16.5804    6.2453    0.0000 C   0  0
   15.8566    5.8302    0.0000 C   0  0
   15.1328    6.2453    0.0000 C   0  0
   14.4090    5.8302    0.0000 C   0  0
   13.6853    6.2453    0.0000 C   0  0
   12.9615    5.8302    0.0000 C   0  0
   12.2377    6.2453    0.0000 C   0  0
   11.5140    5.8302    0.0000 C   0  0
   10.7902    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   16.2828    7.3770    0.0000 C   0  0
   15.5590    6.9634    0.0000 C   0  0
   14.8353    7.3770    0.0000 C   0  0
   14.1115    6.9634    0.0000 C   0  0
   13.3877    7.3770    0.0000 C   0  0
   12.6639    6.9634    0.0000 C   0  0
   11.9402    7.3770    0.0000 C   0  0
   11.2164    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5975    7.3770    0.0000 C   0  0
    6.8738    6.9634    0.0000 C   0  0
    6.1500    7.3770    0.0000 C   0  0
    5.4262    6.9634    0.0000 C   0  0
   20.4606   10.0368    0.0000 C   0  0
   19.7368    9.6222    0.0000 C   0  0
   19.0130   10.0368    0.0000 C   0  0
   18.2893    9.6222    0.0000 C   0  0
   17.5655   10.0368    0.0000 C   0  0
   16.8417    9.6222    0.0000 C   0  0
   16.1180   10.0368    0.0000 C   0  0
   15.3942    9.6222    0.0000 C   0  0
   14.6704   10.0368    0.0000 C   0  0
   13.9466    9.6222    0.0000 C   0  0
   13.2229   10.0368    0.0000 C   0  0
   12.4991   10.0368    0.0000 C   0  0
   11.7753    9.6222    0.0000 C   0  0
   11.0515   10.0368    0.0000 C   0  0
   10.3278   10.0368    0.0000 C   0  0
    9.6040    9.6222    0.0000 C   0  0
    8.8802   10.0368    0.0000 C   0  0
    8.1565    9.6222    0.0000 C   0  0
    7.4327   10.0368    0.0000 C   0  0
    6.7089    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011592

> <Synonyms>
LMGL03011592

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011592

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24278

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.5972    7.3770    0.0000 C   0  0
   19.8789    6.9634    0.0000 C   0  0  1  0  0  0
   19.1608    7.3770    0.0000 C   0  0
   18.4425    6.9634    0.0000 O   0  0
   17.7245    7.3770    0.0000 C   0  0
   17.7245    8.2070    0.0000 O   0  0
   19.4638    6.2453    0.0000 O   0  0
   18.7457    5.8302    0.0000 C   0  0
   18.7457    5.0000    0.0000 O   0  0
   18.0276    6.2453    0.0000 C   0  0
   17.0063    6.9634    0.0000 C   0  0
   20.5972    8.2063    0.0000 O   0  0
   21.1835    8.7927    0.0000 C   0  0
   21.1835    9.6220    0.0000 C   0  0
   21.9018    8.3780    0.0000 O   0  0
   17.3040    5.8302    0.0000 C   0  0
   16.5802    6.2453    0.0000 C   0  0
   15.8564    5.8302    0.0000 C   0  0
   15.1327    6.2453    0.0000 C   0  0
   14.4089    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9614    5.8302    0.0000 C   0  0
   12.2376    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7901    6.2453    0.0000 C   0  0
   10.0663    5.8302    0.0000 C   0  0
    9.3426    6.2453    0.0000 C   0  0
    8.6188    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4475    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   16.2827    7.3770    0.0000 C   0  0
   15.5589    6.9634    0.0000 C   0  0
   14.8351    7.3770    0.0000 C   0  0
   14.1114    6.9634    0.0000 C   0  0
   13.3876    7.3770    0.0000 C   0  0
   12.6638    6.9634    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2163    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7688    7.3770    0.0000 C   0  0
    9.0450    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5975    7.3770    0.0000 C   0  0
    6.8737    7.3770    0.0000 C   0  0
    6.1500    6.9634    0.0000 C   0  0
    5.4262    7.3770    0.0000 C   0  0
   20.4604   10.0367    0.0000 C   0  0
   19.7366    9.6221    0.0000 C   0  0
   19.0129   10.0367    0.0000 C   0  0
   18.2891    9.6221    0.0000 C   0  0
   17.5653   10.0367    0.0000 C   0  0
   16.8416    9.6221    0.0000 C   0  0
   16.1178   10.0367    0.0000 C   0  0
   15.3940    9.6221    0.0000 C   0  0
   14.6703   10.0367    0.0000 C   0  0
   13.9465    9.6221    0.0000 C   0  0
   13.2228   10.0367    0.0000 C   0  0
   12.4990   10.0367    0.0000 C   0  0
   11.7752    9.6221    0.0000 C   0  0
   11.0515   10.0367    0.0000 C   0  0
   10.3277   10.0367    0.0000 C   0  0
    9.6039    9.6221    0.0000 C   0  0
    8.8802   10.0367    0.0000 C   0  0
    8.1564    9.6221    0.0000 C   0  0
    7.4326   10.0367    0.0000 C   0  0
    6.7089    9.6221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011593

> <Synonyms>
LMGL03011593

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011593

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24279

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8035    7.3633    0.0000 C   0  0
   20.0893    6.9521    0.0000 C   0  0  1  0  0  0
   19.3754    7.3633    0.0000 C   0  0
   18.6612    6.9521    0.0000 O   0  0
   17.9472    7.3633    0.0000 C   0  0
   17.9472    8.1886    0.0000 O   0  0
   19.6766    6.2381    0.0000 O   0  0
   18.9626    5.8255    0.0000 C   0  0
   18.9626    5.0000    0.0000 O   0  0
   18.2487    6.2381    0.0000 C   0  0
   17.2332    6.9521    0.0000 C   0  0
   20.8035    8.1879    0.0000 O   0  0
   21.3865    8.7709    0.0000 C   0  0
   21.3865    9.5955    0.0000 C   0  0
   22.1006    8.3586    0.0000 O   0  0
   17.5292    5.8255    0.0000 C   0  0
   16.8096    6.2381    0.0000 C   0  0
   16.0900    5.8255    0.0000 C   0  0
   15.3703    6.2381    0.0000 C   0  0
   14.6507    5.8255    0.0000 C   0  0
   13.9311    6.2381    0.0000 C   0  0
   13.2115    5.8255    0.0000 C   0  0
   12.4919    6.2381    0.0000 C   0  0
   11.7723    5.8255    0.0000 C   0  0
   11.0527    6.2381    0.0000 C   0  0
   10.3331    5.8255    0.0000 C   0  0
    9.6135    6.2381    0.0000 C   0  0
    8.8939    5.8255    0.0000 C   0  0
    8.1743    6.2381    0.0000 C   0  0
    7.4547    5.8255    0.0000 C   0  0
    6.7351    6.2381    0.0000 C   0  0
    6.0154    5.8255    0.0000 C   0  0
   16.5137    7.3633    0.0000 C   0  0
   15.7941    6.9521    0.0000 C   0  0
   15.0745    7.3633    0.0000 C   0  0
   14.3549    6.9521    0.0000 C   0  0
   13.6353    7.3633    0.0000 C   0  0
   12.9157    6.9521    0.0000 C   0  0
   12.1961    7.3633    0.0000 C   0  0
   11.4765    6.9521    0.0000 C   0  0
   10.7569    7.3633    0.0000 C   0  0
   10.0373    6.9521    0.0000 C   0  0
    9.3176    7.3633    0.0000 C   0  0
    8.5980    6.9521    0.0000 C   0  0
    7.8784    7.3633    0.0000 C   0  0
    7.1588    6.9521    0.0000 C   0  0
    6.4392    7.3633    0.0000 C   0  0
    5.7196    6.9521    0.0000 C   0  0
    5.0000    7.3633    0.0000 C   0  0
   20.6675   10.0078    0.0000 C   0  0
   19.9479    9.5956    0.0000 C   0  0
   19.2282   10.0078    0.0000 C   0  0
   18.5086    9.5956    0.0000 C   0  0
   17.7890   10.0078    0.0000 C   0  0
   17.0694    9.5956    0.0000 C   0  0
   16.3498   10.0078    0.0000 C   0  0
   15.6302    9.5956    0.0000 C   0  0
   14.9106   10.0078    0.0000 C   0  0
   14.1910    9.5956    0.0000 C   0  0
   13.4714   10.0078    0.0000 C   0  0
   12.7518   10.0078    0.0000 C   0  0
   12.0322    9.5956    0.0000 C   0  0
   11.3126   10.0078    0.0000 C   0  0
   10.5930   10.0078    0.0000 C   0  0
    9.8733    9.5956    0.0000 C   0  0
    9.1537   10.0078    0.0000 C   0  0
    8.4341    9.5956    0.0000 C   0  0
    7.7145   10.0078    0.0000 C   0  0
    6.9949    9.5956    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011594

> <Synonyms>
LMGL03011594

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011594

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24280

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0118    7.3724    0.0000 C   0  0
   21.2948    6.9596    0.0000 C   0  0  1  0  0  0
   20.5782    7.3724    0.0000 C   0  0
   19.8612    6.9596    0.0000 O   0  0
   19.1446    7.3724    0.0000 C   0  0
   19.1446    8.2008    0.0000 O   0  0
   20.8806    6.2429    0.0000 O   0  0
   20.1638    5.8286    0.0000 C   0  0
   20.1638    5.0000    0.0000 O   0  0
   19.4472    6.2429    0.0000 C   0  0
   18.4278    6.9596    0.0000 C   0  0
   22.0118    8.2001    0.0000 O   0  0
   22.5970    8.7854    0.0000 C   0  0
   22.5970    9.6131    0.0000 C   0  0
   23.3138    8.3714    0.0000 O   0  0
   18.7249    5.8286    0.0000 C   0  0
   18.0025    6.2429    0.0000 C   0  0
   17.2802    5.8286    0.0000 C   0  0
   16.5578    6.2429    0.0000 C   0  0
   15.8354    5.8286    0.0000 C   0  0
   15.1131    6.2429    0.0000 C   0  0
   14.3907    5.8286    0.0000 C   0  0
   13.6684    6.2429    0.0000 C   0  0
   12.9460    5.8286    0.0000 C   0  0
   12.2236    6.2429    0.0000 C   0  0
   11.5013    5.8286    0.0000 C   0  0
   10.7789    6.2429    0.0000 C   0  0
   10.0565    5.8286    0.0000 C   0  0
    9.3342    6.2429    0.0000 C   0  0
    8.6118    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4447    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   17.7056    7.3724    0.0000 C   0  0
   16.9832    6.9596    0.0000 C   0  0
   16.2608    7.3724    0.0000 C   0  0
   15.5385    6.9596    0.0000 C   0  0
   14.8161    7.3724    0.0000 C   0  0
   14.0937    6.9596    0.0000 C   0  0
   13.3714    7.3724    0.0000 C   0  0
   12.6490    6.9596    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2043    6.9596    0.0000 C   0  0
   10.4819    7.3724    0.0000 C   0  0
    9.7596    6.9596    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3148    6.9596    0.0000 C   0  0
   21.8752   10.0269    0.0000 C   0  0
   21.1528    9.6132    0.0000 C   0  0
   20.4305   10.0269    0.0000 C   0  0
   19.7081    9.6132    0.0000 C   0  0
   18.9858   10.0269    0.0000 C   0  0
   18.2634   10.0269    0.0000 C   0  0
   17.5410    9.6132    0.0000 C   0  0
   16.8187   10.0269    0.0000 C   0  0
   16.0963   10.0269    0.0000 C   0  0
   15.3739    9.6132    0.0000 C   0  0
   14.6516   10.0269    0.0000 C   0  0
   13.9292   10.0269    0.0000 C   0  0
   13.2068    9.6132    0.0000 C   0  0
   12.4845   10.0269    0.0000 C   0  0
   11.7621   10.0269    0.0000 C   0  0
   11.0398    9.6132    0.0000 C   0  0
   10.3174   10.0269    0.0000 C   0  0
    9.5950    9.6132    0.0000 C   0  0
    8.8727   10.0269    0.0000 C   0  0
    8.1503    9.6132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011595

> <Synonyms>
LMGL03011595

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011595

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24281

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.3235    7.3773    0.0000 C   0  0
   20.6051    6.9637    0.0000 C   0  0  1  0  0  0
   19.8869    7.3773    0.0000 C   0  0
   19.1685    6.9637    0.0000 O   0  0
   18.4503    7.3773    0.0000 C   0  0
   18.4503    8.2075    0.0000 O   0  0
   20.1900    6.2455    0.0000 O   0  0
   19.4717    5.8303    0.0000 C   0  0
   19.4717    5.0000    0.0000 O   0  0
   18.7536    6.2455    0.0000 C   0  0
   17.7321    6.9637    0.0000 C   0  0
   21.3235    8.2068    0.0000 O   0  0
   21.9100    8.7933    0.0000 C   0  0
   21.9100    9.6228    0.0000 C   0  0
   22.6283    8.3785    0.0000 O   0  0
   18.0298    5.8303    0.0000 C   0  0
   17.3059    6.2455    0.0000 C   0  0
   16.5820    5.8303    0.0000 C   0  0
   15.8582    6.2455    0.0000 C   0  0
   15.1343    5.8303    0.0000 C   0  0
   14.4104    6.2455    0.0000 C   0  0
   13.6865    5.8303    0.0000 C   0  0
   12.9626    6.2455    0.0000 C   0  0
   12.2388    5.8303    0.0000 C   0  0
   11.5149    6.2455    0.0000 C   0  0
   10.7910    5.8303    0.0000 C   0  0
   10.0671    6.2455    0.0000 C   0  0
    9.3433    5.8303    0.0000 C   0  0
    8.6194    6.2455    0.0000 C   0  0
    7.8955    5.8303    0.0000 C   0  0
    7.1716    6.2455    0.0000 C   0  0
    6.4478    5.8303    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8303    0.0000 C   0  0
   17.0083    7.3773    0.0000 C   0  0
   16.2844    6.9637    0.0000 C   0  0
   15.5606    7.3773    0.0000 C   0  0
   14.8367    6.9637    0.0000 C   0  0
   14.1128    7.3773    0.0000 C   0  0
   13.3889    6.9637    0.0000 C   0  0
   12.6651    7.3773    0.0000 C   0  0
   11.9412    7.3773    0.0000 C   0  0
   11.2173    6.9637    0.0000 C   0  0
   10.4934    7.3773    0.0000 C   0  0
    9.7695    6.9637    0.0000 C   0  0
    9.0457    7.3773    0.0000 C   0  0
    8.3218    6.9637    0.0000 C   0  0
    7.5979    7.3773    0.0000 C   0  0
   21.1867   10.0375    0.0000 C   0  0
   20.4628    9.6229    0.0000 C   0  0
   19.7389   10.0375    0.0000 C   0  0
   19.0151    9.6229    0.0000 C   0  0
   18.2912   10.0375    0.0000 C   0  0
   17.5673   10.0375    0.0000 C   0  0
   16.8434    9.6229    0.0000 C   0  0
   16.1196   10.0375    0.0000 C   0  0
   15.3957   10.0375    0.0000 C   0  0
   14.6718    9.6229    0.0000 C   0  0
   13.9479   10.0375    0.0000 C   0  0
   13.2240   10.0375    0.0000 C   0  0
   12.5002    9.6229    0.0000 C   0  0
   11.7763   10.0375    0.0000 C   0  0
   11.0524   10.0375    0.0000 C   0  0
   10.3285    9.6229    0.0000 C   0  0
    9.6047   10.0375    0.0000 C   0  0
    8.8808    9.6229    0.0000 C   0  0
    8.1569   10.0375    0.0000 C   0  0
    7.4330    9.6229    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011596

> <Synonyms>
LMGL03011596

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011596

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24282

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7240    7.3963    0.0000 C   0  0
   19.9999    6.9794    0.0000 C   0  0  1  0  0  0
   19.2760    7.3963    0.0000 C   0  0
   18.5518    6.9794    0.0000 O   0  0
   17.8279    7.3963    0.0000 C   0  0
   17.8279    8.2331    0.0000 O   0  0
   19.5814    6.2554    0.0000 O   0  0
   18.8575    5.8370    0.0000 C   0  0
   18.8575    5.0000    0.0000 O   0  0
   18.1336    6.2554    0.0000 C   0  0
   17.1040    6.9794    0.0000 C   0  0
   20.7240    8.2323    0.0000 O   0  0
   21.3152    8.8236    0.0000 C   0  0
   21.3152    9.6596    0.0000 C   0  0
   22.0392    8.4054    0.0000 O   0  0
   17.4040    5.8370    0.0000 C   0  0
   16.6744    6.2554    0.0000 C   0  0
   15.9447    5.8370    0.0000 C   0  0
   15.2151    5.8370    0.0000 C   0  0
   14.4854    6.2554    0.0000 C   0  0
   13.7558    5.8370    0.0000 C   0  0
   13.0261    5.8370    0.0000 C   0  0
   12.2965    6.2554    0.0000 C   0  0
   11.5668    5.8370    0.0000 C   0  0
   10.8372    5.8370    0.0000 C   0  0
   10.1075    6.2554    0.0000 C   0  0
    9.3779    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9186    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    5.8370    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8370    0.0000 C   0  0
   16.3744    7.3963    0.0000 C   0  0
   15.6448    6.9794    0.0000 C   0  0
   14.9151    7.3963    0.0000 C   0  0
   14.1855    6.9794    0.0000 C   0  0
   13.4558    7.3963    0.0000 C   0  0
   12.7262    6.9794    0.0000 C   0  0
   11.9965    7.3963    0.0000 C   0  0
   11.2669    6.9794    0.0000 C   0  0
   10.5372    7.3963    0.0000 C   0  0
    9.8076    6.9794    0.0000 C   0  0
    9.0779    7.3963    0.0000 C   0  0
    8.3483    6.9794    0.0000 C   0  0
    7.6186    7.3963    0.0000 C   0  0
    6.8890    6.9794    0.0000 C   0  0
    6.1593    7.3963    0.0000 C   0  0
   20.5861   10.0777    0.0000 C   0  0
   19.8565    9.6597    0.0000 C   0  0
   19.1268   10.0777    0.0000 C   0  0
   18.3972    9.6597    0.0000 C   0  0
   17.6675   10.0777    0.0000 C   0  0
   16.9379   10.0777    0.0000 C   0  0
   16.2082    9.6597    0.0000 C   0  0
   15.4786   10.0777    0.0000 C   0  0
   14.7489   10.0777    0.0000 C   0  0
   14.0193    9.6597    0.0000 C   0  0
   13.2896   10.0777    0.0000 C   0  0
   12.5600   10.0777    0.0000 C   0  0
   11.8303    9.6597    0.0000 C   0  0
   11.1007   10.0777    0.0000 C   0  0
   10.3710   10.0777    0.0000 C   0  0
    9.6414    9.6597    0.0000 C   0  0
    8.9117   10.0777    0.0000 C   0  0
    8.1821    9.6597    0.0000 C   0  0
    7.4524   10.0777    0.0000 C   0  0
    6.7228    9.6597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011597

> <Synonyms>
LMGL03011597

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011597

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24283

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7238    7.3963    0.0000 C   0  0
   19.9997    6.9794    0.0000 C   0  0  1  0  0  0
   19.2758    7.3963    0.0000 C   0  0
   18.5516    6.9794    0.0000 O   0  0
   17.8278    7.3963    0.0000 C   0  0
   17.8278    8.2330    0.0000 O   0  0
   19.5812    6.2554    0.0000 O   0  0
   18.8573    5.8370    0.0000 C   0  0
   18.8573    5.0000    0.0000 O   0  0
   18.1334    6.2554    0.0000 C   0  0
   17.1038    6.9794    0.0000 C   0  0
   20.7238    8.2323    0.0000 O   0  0
   21.3149    8.8235    0.0000 C   0  0
   21.3149    9.6596    0.0000 C   0  0
   22.0390    8.4054    0.0000 O   0  0
   17.4039    5.8370    0.0000 C   0  0
   16.6742    6.2554    0.0000 C   0  0
   15.9446    5.8370    0.0000 C   0  0
   15.2150    5.8370    0.0000 C   0  0
   14.4853    6.2554    0.0000 C   0  0
   13.7557    5.8370    0.0000 C   0  0
   13.0260    5.8370    0.0000 C   0  0
   12.2964    6.2554    0.0000 C   0  0
   11.5668    5.8370    0.0000 C   0  0
   10.8371    5.8370    0.0000 C   0  0
   10.1075    6.2554    0.0000 C   0  0
    9.3778    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9186    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    6.2554    0.0000 C   0  0
    5.7296    5.8370    0.0000 C   0  0
    5.0000    6.2554    0.0000 C   0  0
   16.3743    7.3963    0.0000 C   0  0
   15.6446    6.9794    0.0000 C   0  0
   14.9150    7.3963    0.0000 C   0  0
   14.1854    6.9794    0.0000 C   0  0
   13.4557    7.3963    0.0000 C   0  0
   12.7261    6.9794    0.0000 C   0  0
   11.9964    7.3963    0.0000 C   0  0
   11.2668    7.3963    0.0000 C   0  0
   10.5372    6.9794    0.0000 C   0  0
    9.8075    7.3963    0.0000 C   0  0
    9.0779    6.9794    0.0000 C   0  0
    8.3482    7.3963    0.0000 C   0  0
    7.6186    6.9794    0.0000 C   0  0
    6.8890    7.3963    0.0000 C   0  0
    6.1593    6.9794    0.0000 C   0  0
   20.5859   10.0776    0.0000 C   0  0
   19.8563    9.6597    0.0000 C   0  0
   19.1266   10.0776    0.0000 C   0  0
   18.3970    9.6597    0.0000 C   0  0
   17.6674   10.0776    0.0000 C   0  0
   16.9377   10.0776    0.0000 C   0  0
   16.2081    9.6597    0.0000 C   0  0
   15.4784   10.0776    0.0000 C   0  0
   14.7488   10.0776    0.0000 C   0  0
   14.0192    9.6597    0.0000 C   0  0
   13.2895   10.0776    0.0000 C   0  0
   12.5599   10.0776    0.0000 C   0  0
   11.8302    9.6597    0.0000 C   0  0
   11.1006   10.0776    0.0000 C   0  0
   10.3710   10.0776    0.0000 C   0  0
    9.6413    9.6597    0.0000 C   0  0
    8.9117   10.0776    0.0000 C   0  0
    8.1820    9.6597    0.0000 C   0  0
    7.4524   10.0776    0.0000 C   0  0
    6.7228    9.6597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011598

> <Synonyms>
LMGL03011598

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011598

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24284

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7236    7.3962    0.0000 C   0  0
   19.9995    6.9793    0.0000 C   0  0  1  0  0  0
   19.2756    7.3962    0.0000 C   0  0
   18.5515    6.9793    0.0000 O   0  0
   17.8276    7.3962    0.0000 C   0  0
   17.8276    8.2330    0.0000 O   0  0
   19.5810    6.2554    0.0000 O   0  0
   18.8571    5.8369    0.0000 C   0  0
   18.8571    5.0000    0.0000 O   0  0
   18.1332    6.2554    0.0000 C   0  0
   17.1036    6.9793    0.0000 C   0  0
   20.7236    8.2323    0.0000 O   0  0
   21.3147    8.8235    0.0000 C   0  0
   21.3147    9.6595    0.0000 C   0  0
   22.0388    8.4053    0.0000 O   0  0
   17.4037    5.8369    0.0000 C   0  0
   16.6741    6.2554    0.0000 C   0  0
   15.9444    5.8369    0.0000 C   0  0
   15.2148    6.2554    0.0000 C   0  0
   14.4852    5.8369    0.0000 C   0  0
   13.7556    6.2554    0.0000 C   0  0
   13.0259    6.2554    0.0000 C   0  0
   12.2963    5.8369    0.0000 C   0  0
   11.5667    6.2554    0.0000 C   0  0
   10.8370    6.2554    0.0000 C   0  0
   10.1074    5.8369    0.0000 C   0  0
    9.3778    6.2554    0.0000 C   0  0
    8.6481    6.2554    0.0000 C   0  0
    7.9185    5.8369    0.0000 C   0  0
    7.1889    6.2554    0.0000 C   0  0
    6.4593    5.8369    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8369    0.0000 C   0  0
   16.3741    7.3962    0.0000 C   0  0
   15.6445    6.9793    0.0000 C   0  0
   14.9149    7.3962    0.0000 C   0  0
   14.1852    6.9793    0.0000 C   0  0
   13.4556    7.3962    0.0000 C   0  0
   12.7260    6.9793    0.0000 C   0  0
   11.9963    7.3962    0.0000 C   0  0
   11.2667    7.3962    0.0000 C   0  0
   10.5371    6.9793    0.0000 C   0  0
    9.8075    7.3962    0.0000 C   0  0
    9.0778    7.3962    0.0000 C   0  0
    8.3482    6.9793    0.0000 C   0  0
    7.6186    7.3962    0.0000 C   0  0
    6.8889    6.9793    0.0000 C   0  0
    6.1593    7.3962    0.0000 C   0  0
   20.5857   10.0775    0.0000 C   0  0
   19.8561    9.6596    0.0000 C   0  0
   19.1264   10.0775    0.0000 C   0  0
   18.3968    9.6596    0.0000 C   0  0
   17.6672   10.0775    0.0000 C   0  0
   16.9376   10.0775    0.0000 C   0  0
   16.2079    9.6596    0.0000 C   0  0
   15.4783   10.0775    0.0000 C   0  0
   14.7487   10.0775    0.0000 C   0  0
   14.0190    9.6596    0.0000 C   0  0
   13.2894   10.0775    0.0000 C   0  0
   12.5598   10.0775    0.0000 C   0  0
   11.8301    9.6596    0.0000 C   0  0
   11.1005   10.0775    0.0000 C   0  0
   10.3709   10.0775    0.0000 C   0  0
    9.6413    9.6596    0.0000 C   0  0
    8.9116   10.0775    0.0000 C   0  0
    8.1820    9.6596    0.0000 C   0  0
    7.4524   10.0775    0.0000 C   0  0
    6.7227    9.6596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011599

> <Synonyms>
LMGL03011599

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011599

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24285

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6280    7.3817    0.0000 C   0  0
   19.9083    6.9673    0.0000 C   0  0  1  0  0  0
   19.1888    7.3817    0.0000 C   0  0
   18.4691    6.9673    0.0000 O   0  0
   17.7496    7.3817    0.0000 C   0  0
   17.7496    8.2133    0.0000 O   0  0
   19.4924    6.2477    0.0000 O   0  0
   18.7728    5.8319    0.0000 C   0  0
   18.7728    5.0000    0.0000 O   0  0
   18.0534    6.2477    0.0000 C   0  0
   17.0301    6.9673    0.0000 C   0  0
   20.6280    8.2126    0.0000 O   0  0
   21.2155    8.8002    0.0000 C   0  0
   21.2155    9.6312    0.0000 C   0  0
   21.9352    8.3846    0.0000 O   0  0
   17.3283    5.8319    0.0000 C   0  0
   16.6031    6.2477    0.0000 C   0  0
   15.8779    5.8319    0.0000 C   0  0
   15.1527    6.2477    0.0000 C   0  0
   14.4275    5.8319    0.0000 C   0  0
   13.7023    6.2477    0.0000 C   0  0
   12.9771    5.8319    0.0000 C   0  0
   12.2519    6.2477    0.0000 C   0  0
   11.5267    5.8319    0.0000 C   0  0
   10.8015    5.8319    0.0000 C   0  0
   10.0764    6.2477    0.0000 C   0  0
    9.3512    5.8319    0.0000 C   0  0
    8.6260    5.8319    0.0000 C   0  0
    7.9008    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3050    7.3817    0.0000 C   0  0
   15.5798    6.9673    0.0000 C   0  0
   14.8546    7.3817    0.0000 C   0  0
   14.1294    6.9673    0.0000 C   0  0
   13.4042    7.3817    0.0000 C   0  0
   12.6790    6.9673    0.0000 C   0  0
   11.9538    7.3817    0.0000 C   0  0
   11.2286    6.9673    0.0000 C   0  0
   10.5034    7.3817    0.0000 C   0  0
    9.7782    6.9673    0.0000 C   0  0
    9.0530    7.3817    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6026    7.3817    0.0000 C   0  0
    6.8774    6.9673    0.0000 C   0  0
    6.1523    7.3817    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4909   10.0466    0.0000 C   0  0
   19.7658    9.6313    0.0000 C   0  0
   19.0406   10.0466    0.0000 C   0  0
   18.3154    9.6313    0.0000 C   0  0
   17.5902   10.0466    0.0000 C   0  0
   16.8650   10.0466    0.0000 C   0  0
   16.1398    9.6313    0.0000 C   0  0
   15.4146   10.0466    0.0000 C   0  0
   14.6894   10.0466    0.0000 C   0  0
   13.9642    9.6313    0.0000 C   0  0
   13.2390   10.0466    0.0000 C   0  0
   12.5138   10.0466    0.0000 C   0  0
   11.7886    9.6313    0.0000 C   0  0
   11.0634   10.0466    0.0000 C   0  0
   10.3382   10.0466    0.0000 C   0  0
    9.6130    9.6313    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1627    9.6313    0.0000 C   0  0
    7.4375   10.0466    0.0000 C   0  0
    6.7123    9.6313    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011600

> <Synonyms>
LMGL03011600

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011600

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24286

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6278    7.3816    0.0000 C   0  0
   19.9081    6.9673    0.0000 C   0  0  1  0  0  0
   19.1886    7.3816    0.0000 C   0  0
   18.4689    6.9673    0.0000 O   0  0
   17.7494    7.3816    0.0000 C   0  0
   17.7494    8.2133    0.0000 O   0  0
   19.4922    6.2477    0.0000 O   0  0
   18.7727    5.8318    0.0000 C   0  0
   18.7727    5.0000    0.0000 O   0  0
   18.0532    6.2477    0.0000 C   0  0
   17.0299    6.9673    0.0000 C   0  0
   20.6278    8.2126    0.0000 O   0  0
   21.2153    8.8002    0.0000 C   0  0
   21.2153    9.6311    0.0000 C   0  0
   21.9350    8.3846    0.0000 O   0  0
   17.3281    5.8318    0.0000 C   0  0
   16.6029    6.2477    0.0000 C   0  0
   15.8778    5.8318    0.0000 C   0  0
   15.1526    6.2477    0.0000 C   0  0
   14.4274    5.8318    0.0000 C   0  0
   13.7022    6.2477    0.0000 C   0  0
   12.9770    5.8318    0.0000 C   0  0
   12.2518    6.2477    0.0000 C   0  0
   11.5267    5.8318    0.0000 C   0  0
   10.8015    5.8318    0.0000 C   0  0
   10.0763    6.2477    0.0000 C   0  0
    9.3511    5.8318    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1756    6.2477    0.0000 C   0  0
    6.4504    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   16.3048    7.3816    0.0000 C   0  0
   15.5796    6.9673    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4041    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9673    0.0000 C   0  0
    9.7782    7.3816    0.0000 C   0  0
    9.0530    6.9673    0.0000 C   0  0
    8.3278    7.3816    0.0000 C   0  0
    7.6026    6.9673    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9673    0.0000 C   0  0
    5.4271    7.3816    0.0000 C   0  0
   20.4907   10.0466    0.0000 C   0  0
   19.7656    9.6312    0.0000 C   0  0
   19.0404   10.0466    0.0000 C   0  0
   18.3152    9.6312    0.0000 C   0  0
   17.5900   10.0466    0.0000 C   0  0
   16.8648   10.0466    0.0000 C   0  0
   16.1396    9.6312    0.0000 C   0  0
   15.4145   10.0466    0.0000 C   0  0
   14.6893   10.0466    0.0000 C   0  0
   13.9641    9.6312    0.0000 C   0  0
   13.2389   10.0466    0.0000 C   0  0
   12.5137   10.0466    0.0000 C   0  0
   11.7885    9.6312    0.0000 C   0  0
   11.0633   10.0466    0.0000 C   0  0
   10.3382   10.0466    0.0000 C   0  0
    9.6130    9.6312    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1626    9.6312    0.0000 C   0  0
    7.4374   10.0466    0.0000 C   0  0
    6.7122    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011601

> <Synonyms>
LMGL03011601

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011601

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24287

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6276    7.3816    0.0000 C   0  0
   19.9079    6.9672    0.0000 C   0  0  1  0  0  0
   19.1884    7.3816    0.0000 C   0  0
   18.4687    6.9672    0.0000 O   0  0
   17.7493    7.3816    0.0000 C   0  0
   17.7493    8.2132    0.0000 O   0  0
   19.4920    6.2477    0.0000 O   0  0
   18.7725    5.8318    0.0000 C   0  0
   18.7725    5.0000    0.0000 O   0  0
   18.0530    6.2477    0.0000 C   0  0
   17.0297    6.9672    0.0000 C   0  0
   20.6276    8.2125    0.0000 O   0  0
   21.2151    8.8001    0.0000 C   0  0
   21.2151    9.6310    0.0000 C   0  0
   21.9347    8.3846    0.0000 O   0  0
   17.3280    5.8318    0.0000 C   0  0
   16.6028    6.2477    0.0000 C   0  0
   15.8776    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4273    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5266    5.8318    0.0000 C   0  0
   10.8014    6.2477    0.0000 C   0  0
   10.0762    5.8318    0.0000 C   0  0
    9.3510    6.2477    0.0000 C   0  0
    8.6259    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4503    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3047    7.3816    0.0000 C   0  0
   15.5795    6.9672    0.0000 C   0  0
   14.8543    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    7.3816    0.0000 C   0  0
   10.5033    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9672    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4270    6.9672    0.0000 C   0  0
   20.4905   10.0465    0.0000 C   0  0
   19.7654    9.6311    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3150    9.6311    0.0000 C   0  0
   17.5898   10.0465    0.0000 C   0  0
   16.8647   10.0465    0.0000 C   0  0
   16.1395    9.6311    0.0000 C   0  0
   15.4143   10.0465    0.0000 C   0  0
   14.6891   10.0465    0.0000 C   0  0
   13.9640    9.6311    0.0000 C   0  0
   13.2388   10.0465    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7884    9.6311    0.0000 C   0  0
   11.0633   10.0465    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129    9.6311    0.0000 C   0  0
    8.8877   10.0465    0.0000 C   0  0
    8.1626    9.6311    0.0000 C   0  0
    7.4374   10.0465    0.0000 C   0  0
    6.7122    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011602

> <Synonyms>
LMGL03011602

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011602

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24288

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2334    7.3867    0.0000 C   0  0
   19.5121    6.9715    0.0000 C   0  0  1  0  0  0
   18.7911    7.3867    0.0000 C   0  0
   18.0698    6.9715    0.0000 O   0  0
   17.3489    7.3867    0.0000 C   0  0
   17.3489    8.2202    0.0000 O   0  0
   19.0954    6.2504    0.0000 O   0  0
   18.3743    5.8336    0.0000 C   0  0
   18.3743    5.0000    0.0000 O   0  0
   17.6533    6.2504    0.0000 C   0  0
   16.6278    6.9715    0.0000 C   0  0
   20.2334    8.2195    0.0000 O   0  0
   20.8222    8.8083    0.0000 C   0  0
   20.8222    9.6411    0.0000 C   0  0
   21.5434    8.3919    0.0000 O   0  0
   16.9266    5.8336    0.0000 C   0  0
   16.1999    6.2504    0.0000 C   0  0
   15.4732    5.8336    0.0000 C   0  0
   14.7464    6.2504    0.0000 C   0  0
   14.0197    5.8336    0.0000 C   0  0
   13.2929    6.2504    0.0000 C   0  0
   12.5662    5.8336    0.0000 C   0  0
   11.8394    6.2504    0.0000 C   0  0
   11.1127    5.8336    0.0000 C   0  0
   10.3860    6.2504    0.0000 C   0  0
    9.6592    5.8336    0.0000 C   0  0
    8.9325    6.2504    0.0000 C   0  0
    8.2057    5.8336    0.0000 C   0  0
    7.4790    6.2504    0.0000 C   0  0
    6.7523    5.8336    0.0000 C   0  0
    6.0255    6.2504    0.0000 C   0  0
    5.2988    5.8336    0.0000 C   0  0
   15.9011    7.3867    0.0000 C   0  0
   15.1744    6.9715    0.0000 C   0  0
   14.4476    7.3867    0.0000 C   0  0
   13.7209    6.9715    0.0000 C   0  0
   12.9942    7.3867    0.0000 C   0  0
   12.2674    6.9715    0.0000 C   0  0
   11.5407    7.3867    0.0000 C   0  0
   10.8139    7.3867    0.0000 C   0  0
   10.0872    6.9715    0.0000 C   0  0
    9.3605    7.3867    0.0000 C   0  0
    8.6337    7.3867    0.0000 C   0  0
    7.9070    6.9715    0.0000 C   0  0
    7.1802    7.3867    0.0000 C   0  0
    6.4535    7.3867    0.0000 C   0  0
    5.7267    6.9715    0.0000 C   0  0
    5.0000    7.3867    0.0000 C   0  0
   20.0960   10.0574    0.0000 C   0  0
   19.3693    9.6412    0.0000 C   0  0
   18.6426   10.0574    0.0000 C   0  0
   17.9158    9.6412    0.0000 C   0  0
   17.1891   10.0574    0.0000 C   0  0
   16.4623   10.0574    0.0000 C   0  0
   15.7356    9.6412    0.0000 C   0  0
   15.0089   10.0574    0.0000 C   0  0
   14.2821   10.0574    0.0000 C   0  0
   13.5554    9.6412    0.0000 C   0  0
   12.8286   10.0574    0.0000 C   0  0
   12.1019   10.0574    0.0000 C   0  0
   11.3751    9.6412    0.0000 C   0  0
   10.6484   10.0574    0.0000 C   0  0
    9.9217   10.0574    0.0000 C   0  0
    9.1949    9.6412    0.0000 C   0  0
    8.4682   10.0574    0.0000 C   0  0
    7.7414    9.6412    0.0000 C   0  0
    7.0147   10.0574    0.0000 C   0  0
    6.2879    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011603

> <Synonyms>
LMGL03011603

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011603

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24289

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.3237    7.3774    0.0000 C   0  0
   20.6052    6.9637    0.0000 C   0  0  1  0  0  0
   19.8871    7.3774    0.0000 C   0  0
   19.1686    6.9637    0.0000 O   0  0
   18.4505    7.3774    0.0000 C   0  0
   18.4505    8.2075    0.0000 O   0  0
   20.1901    6.2455    0.0000 O   0  0
   19.4718    5.8304    0.0000 C   0  0
   19.4718    5.0000    0.0000 O   0  0
   18.7537    6.2455    0.0000 C   0  0
   17.7322    6.9637    0.0000 C   0  0
   21.3237    8.2068    0.0000 O   0  0
   21.9101    8.7934    0.0000 C   0  0
   21.9101    9.6228    0.0000 C   0  0
   22.6285    8.3785    0.0000 O   0  0
   18.0299    5.8304    0.0000 C   0  0
   17.3060    6.2455    0.0000 C   0  0
   16.5821    5.8304    0.0000 C   0  0
   15.8583    6.2455    0.0000 C   0  0
   15.1344    5.8304    0.0000 C   0  0
   14.4105    6.2455    0.0000 C   0  0
   13.6866    5.8304    0.0000 C   0  0
   12.9627    6.2455    0.0000 C   0  0
   12.2388    5.8304    0.0000 C   0  0
   11.5149    6.2455    0.0000 C   0  0
   10.7911    5.8304    0.0000 C   0  0
   10.0672    6.2455    0.0000 C   0  0
    9.3433    5.8304    0.0000 C   0  0
    8.6194    6.2455    0.0000 C   0  0
    7.8955    5.8304    0.0000 C   0  0
    7.1716    6.2455    0.0000 C   0  0
    6.4478    5.8304    0.0000 C   0  0
    5.7239    6.2455    0.0000 C   0  0
    5.0000    5.8304    0.0000 C   0  0
   17.0084    7.3774    0.0000 C   0  0
   16.2845    6.9637    0.0000 C   0  0
   15.5607    7.3774    0.0000 C   0  0
   14.8368    6.9637    0.0000 C   0  0
   14.1129    7.3774    0.0000 C   0  0
   13.3890    6.9637    0.0000 C   0  0
   12.6651    7.3774    0.0000 C   0  0
   11.9412    6.9637    0.0000 C   0  0
   11.2174    7.3774    0.0000 C   0  0
   10.4935    6.9637    0.0000 C   0  0
    9.7696    7.3774    0.0000 C   0  0
    9.0457    6.9637    0.0000 C   0  0
    8.3218    7.3774    0.0000 C   0  0
    7.5979    6.9637    0.0000 C   0  0
   21.1868   10.0375    0.0000 C   0  0
   20.4630    9.6229    0.0000 C   0  0
   19.7391   10.0375    0.0000 C   0  0
   19.0152    9.6229    0.0000 C   0  0
   18.2913   10.0375    0.0000 C   0  0
   17.5674   10.0375    0.0000 C   0  0
   16.8435    9.6229    0.0000 C   0  0
   16.1197   10.0375    0.0000 C   0  0
   15.3958   10.0375    0.0000 C   0  0
   14.6719    9.6229    0.0000 C   0  0
   13.9480   10.0375    0.0000 C   0  0
   13.2241   10.0375    0.0000 C   0  0
   12.5002    9.6229    0.0000 C   0  0
   11.7764   10.0375    0.0000 C   0  0
   11.0525   10.0375    0.0000 C   0  0
   10.3286    9.6229    0.0000 C   0  0
    9.6047   10.0375    0.0000 C   0  0
    8.8808   10.0375    0.0000 C   0  0
    8.1569    9.6229    0.0000 C   0  0
    7.4331   10.0375    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011604

> <Synonyms>
LMGL03011604

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011604

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24290

> <Molecular_Formula>
C62H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.83024

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7918    7.4066    0.0000 C   0  0
   20.0645    6.9879    0.0000 C   0  0  1  0  0  0
   19.3375    7.4066    0.0000 C   0  0
   18.6102    6.9879    0.0000 O   0  0
   17.8833    7.4066    0.0000 C   0  0
   17.8833    8.2470    0.0000 O   0  0
   19.6443    6.2608    0.0000 O   0  0
   18.9172    5.8406    0.0000 C   0  0
   18.9172    5.0000    0.0000 O   0  0
   18.1902    6.2608    0.0000 C   0  0
   17.1562    6.9879    0.0000 C   0  0
   20.7918    8.2463    0.0000 O   0  0
   21.3855    8.8401    0.0000 C   0  0
   21.3855    9.6797    0.0000 C   0  0
   22.1127    8.4201    0.0000 O   0  0
   17.4575    5.8406    0.0000 C   0  0
   16.7247    6.2608    0.0000 C   0  0
   15.9919    5.8406    0.0000 C   0  0
   15.2591    5.8406    0.0000 C   0  0
   14.5263    6.2608    0.0000 C   0  0
   13.7935    5.8406    0.0000 C   0  0
   13.0607    5.8406    0.0000 C   0  0
   12.3280    6.2608    0.0000 C   0  0
   11.5952    5.8406    0.0000 C   0  0
   10.8624    5.8406    0.0000 C   0  0
   10.1296    6.2608    0.0000 C   0  0
    9.3968    5.8406    0.0000 C   0  0
    8.6640    5.8406    0.0000 C   0  0
    7.9312    6.2608    0.0000 C   0  0
    7.1984    5.8406    0.0000 C   0  0
    6.4656    5.8406    0.0000 C   0  0
    5.7328    6.2608    0.0000 C   0  0
    5.0000    5.8406    0.0000 C   0  0
   16.4235    7.4066    0.0000 C   0  0
   15.6907    6.9879    0.0000 C   0  0
   14.9579    7.4066    0.0000 C   0  0
   14.2251    6.9879    0.0000 C   0  0
   13.4923    7.4066    0.0000 C   0  0
   12.7595    6.9879    0.0000 C   0  0
   12.0267    7.4066    0.0000 C   0  0
   11.2939    7.4066    0.0000 C   0  0
   10.5611    6.9879    0.0000 C   0  0
    9.8283    7.4066    0.0000 C   0  0
    9.0955    6.9879    0.0000 C   0  0
    8.3627    7.4066    0.0000 C   0  0
    7.6299    6.9879    0.0000 C   0  0
    6.8971    7.4066    0.0000 C   0  0
   20.6533   10.0995    0.0000 C   0  0
   19.9205    9.6798    0.0000 C   0  0
   19.1877   10.0995    0.0000 C   0  0
   18.4549    9.6798    0.0000 C   0  0
   17.7221   10.0995    0.0000 C   0  0
   16.9893   10.0995    0.0000 C   0  0
   16.2565    9.6798    0.0000 C   0  0
   15.5238   10.0995    0.0000 C   0  0
   14.7910   10.0995    0.0000 C   0  0
   14.0582    9.6798    0.0000 C   0  0
   13.3254   10.0995    0.0000 C   0  0
   12.5926   10.0995    0.0000 C   0  0
   11.8598    9.6798    0.0000 C   0  0
   11.1270   10.0995    0.0000 C   0  0
   10.3942   10.0995    0.0000 C   0  0
    9.6614    9.6798    0.0000 C   0  0
    8.9286   10.0995    0.0000 C   0  0
    8.1958   10.0995    0.0000 C   0  0
    7.4630    9.6798    0.0000 C   0  0
    6.7302   10.0995    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011605

> <Synonyms>
LMGL03011605

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011605

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24291

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7240    7.3963    0.0000 C   0  0
   19.9998    6.9794    0.0000 C   0  0  1  0  0  0
   19.2759    7.3963    0.0000 C   0  0
   18.5518    6.9794    0.0000 O   0  0
   17.8279    7.3963    0.0000 C   0  0
   17.8279    8.2330    0.0000 O   0  0
   19.5814    6.2554    0.0000 O   0  0
   18.8574    5.8370    0.0000 C   0  0
   18.8574    5.0000    0.0000 O   0  0
   18.1335    6.2554    0.0000 C   0  0
   17.1039    6.9794    0.0000 C   0  0
   20.7240    8.2323    0.0000 O   0  0
   21.3151    8.8235    0.0000 C   0  0
   21.3151    9.6596    0.0000 C   0  0
   22.0392    8.4054    0.0000 O   0  0
   17.4040    5.8370    0.0000 C   0  0
   16.6743    6.2554    0.0000 C   0  0
   15.9447    5.8370    0.0000 C   0  0
   15.2150    5.8370    0.0000 C   0  0
   14.4854    6.2554    0.0000 C   0  0
   13.7558    5.8370    0.0000 C   0  0
   13.0261    5.8370    0.0000 C   0  0
   12.2965    6.2554    0.0000 C   0  0
   11.5668    5.8370    0.0000 C   0  0
   10.8372    5.8370    0.0000 C   0  0
   10.1075    6.2554    0.0000 C   0  0
    9.3779    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9186    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    6.2554    0.0000 C   0  0
    5.7296    5.8370    0.0000 C   0  0
    5.0000    6.2554    0.0000 C   0  0
   16.3744    7.3963    0.0000 C   0  0
   15.6447    6.9794    0.0000 C   0  0
   14.9151    7.3963    0.0000 C   0  0
   14.1854    6.9794    0.0000 C   0  0
   13.4558    7.3963    0.0000 C   0  0
   12.7261    6.9794    0.0000 C   0  0
   11.9965    7.3963    0.0000 C   0  0
   11.2669    6.9794    0.0000 C   0  0
   10.5372    7.3963    0.0000 C   0  0
    9.8076    6.9794    0.0000 C   0  0
    9.0779    7.3963    0.0000 C   0  0
    8.3483    6.9794    0.0000 C   0  0
    7.6186    7.3963    0.0000 C   0  0
    6.8890    6.9794    0.0000 C   0  0
    6.1593    7.3963    0.0000 C   0  0
   20.5861   10.0776    0.0000 C   0  0
   19.8564    9.6597    0.0000 C   0  0
   19.1268   10.0776    0.0000 C   0  0
   18.3971    9.6597    0.0000 C   0  0
   17.6675   10.0776    0.0000 C   0  0
   16.9378   10.0776    0.0000 C   0  0
   16.2082    9.6597    0.0000 C   0  0
   15.4785   10.0776    0.0000 C   0  0
   14.7489   10.0776    0.0000 C   0  0
   14.0192    9.6597    0.0000 C   0  0
   13.2896   10.0776    0.0000 C   0  0
   12.5599   10.0776    0.0000 C   0  0
   11.8303    9.6597    0.0000 C   0  0
   11.1007   10.0776    0.0000 C   0  0
   10.3710   10.0776    0.0000 C   0  0
    9.6414    9.6597    0.0000 C   0  0
    8.9117   10.0776    0.0000 C   0  0
    8.1821   10.0776    0.0000 C   0  0
    7.4524    9.6597    0.0000 C   0  0
    6.7228   10.0776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011606

> <Synonyms>
LMGL03011606

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011606

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24292

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7238    7.3962    0.0000 C   0  0
   19.9996    6.9793    0.0000 C   0  0  1  0  0  0
   19.2757    7.3962    0.0000 C   0  0
   18.5516    6.9793    0.0000 O   0  0
   17.8277    7.3962    0.0000 C   0  0
   17.8277    8.2330    0.0000 O   0  0
   19.5812    6.2554    0.0000 O   0  0
   18.8572    5.8370    0.0000 C   0  0
   18.8572    5.0000    0.0000 O   0  0
   18.1334    6.2554    0.0000 C   0  0
   17.1038    6.9793    0.0000 C   0  0
   20.7238    8.2323    0.0000 O   0  0
   21.3149    8.8235    0.0000 C   0  0
   21.3149    9.6595    0.0000 C   0  0
   22.0389    8.4054    0.0000 O   0  0
   17.4038    5.8370    0.0000 C   0  0
   16.6742    6.2554    0.0000 C   0  0
   15.9445    5.8370    0.0000 C   0  0
   15.2149    6.2554    0.0000 C   0  0
   14.4853    5.8370    0.0000 C   0  0
   13.7556    6.2554    0.0000 C   0  0
   13.0260    6.2554    0.0000 C   0  0
   12.2964    5.8370    0.0000 C   0  0
   11.5667    6.2554    0.0000 C   0  0
   10.8371    6.2554    0.0000 C   0  0
   10.1075    5.8370    0.0000 C   0  0
    9.3778    6.2554    0.0000 C   0  0
    8.6482    6.2554    0.0000 C   0  0
    7.9185    5.8370    0.0000 C   0  0
    7.1889    6.2554    0.0000 C   0  0
    6.4593    5.8370    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8370    0.0000 C   0  0
   16.3742    7.3962    0.0000 C   0  0
   15.6446    6.9793    0.0000 C   0  0
   14.9149    7.3962    0.0000 C   0  0
   14.1853    6.9793    0.0000 C   0  0
   13.4557    7.3962    0.0000 C   0  0
   12.7260    6.9793    0.0000 C   0  0
   11.9964    7.3962    0.0000 C   0  0
   11.2668    7.3962    0.0000 C   0  0
   10.5371    6.9793    0.0000 C   0  0
    9.8075    7.3962    0.0000 C   0  0
    9.0779    6.9793    0.0000 C   0  0
    8.3482    7.3962    0.0000 C   0  0
    7.6186    6.9793    0.0000 C   0  0
    6.8889    7.3962    0.0000 C   0  0
    6.1593    6.9793    0.0000 C   0  0
   20.5858   10.0776    0.0000 C   0  0
   19.8562    9.6596    0.0000 C   0  0
   19.1266   10.0776    0.0000 C   0  0
   18.3969    9.6596    0.0000 C   0  0
   17.6673   10.0776    0.0000 C   0  0
   16.9377   10.0776    0.0000 C   0  0
   16.2080    9.6596    0.0000 C   0  0
   15.4784   10.0776    0.0000 C   0  0
   14.7488   10.0776    0.0000 C   0  0
   14.0191    9.6596    0.0000 C   0  0
   13.2895   10.0776    0.0000 C   0  0
   12.5598   10.0776    0.0000 C   0  0
   11.8302    9.6596    0.0000 C   0  0
   11.1006   10.0776    0.0000 C   0  0
   10.3709   10.0776    0.0000 C   0  0
    9.6413    9.6596    0.0000 C   0  0
    8.9117   10.0776    0.0000 C   0  0
    8.1820   10.0776    0.0000 C   0  0
    7.4524    9.6596    0.0000 C   0  0
    6.7228   10.0776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011607

> <Synonyms>
LMGL03011607

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011607

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24293

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7236    7.3962    0.0000 C   0  0
   19.9994    6.9793    0.0000 C   0  0  1  0  0  0
   19.2755    7.3962    0.0000 C   0  0
   18.5514    6.9793    0.0000 O   0  0
   17.8275    7.3962    0.0000 C   0  0
   17.8275    8.2330    0.0000 O   0  0
   19.5810    6.2554    0.0000 O   0  0
   18.8570    5.8369    0.0000 C   0  0
   18.8570    5.0000    0.0000 O   0  0
   18.1332    6.2554    0.0000 C   0  0
   17.1036    6.9793    0.0000 C   0  0
   20.7236    8.2322    0.0000 O   0  0
   21.3147    8.8234    0.0000 C   0  0
   21.3147    9.6595    0.0000 C   0  0
   22.0387    8.4053    0.0000 O   0  0
   17.4037    5.8369    0.0000 C   0  0
   16.6740    6.2554    0.0000 C   0  0
   15.9444    5.8369    0.0000 C   0  0
   15.2148    6.2554    0.0000 C   0  0
   14.4851    5.8369    0.0000 C   0  0
   13.7555    6.2554    0.0000 C   0  0
   13.0259    5.8369    0.0000 C   0  0
   12.2963    6.2554    0.0000 C   0  0
   11.5666    5.8369    0.0000 C   0  0
   10.8370    5.8369    0.0000 C   0  0
   10.1074    6.2554    0.0000 C   0  0
    9.3778    5.8369    0.0000 C   0  0
    8.6481    5.8369    0.0000 C   0  0
    7.9185    6.2554    0.0000 C   0  0
    7.1889    5.8369    0.0000 C   0  0
    6.4593    6.2554    0.0000 C   0  0
    5.7296    5.8369    0.0000 C   0  0
    5.0000    6.2554    0.0000 C   0  0
   16.3741    7.3962    0.0000 C   0  0
   15.6444    6.9793    0.0000 C   0  0
   14.9148    7.3962    0.0000 C   0  0
   14.1852    6.9793    0.0000 C   0  0
   13.4556    7.3962    0.0000 C   0  0
   12.7259    6.9793    0.0000 C   0  0
   11.9963    7.3962    0.0000 C   0  0
   11.2667    7.3962    0.0000 C   0  0
   10.5371    6.9793    0.0000 C   0  0
    9.8074    7.3962    0.0000 C   0  0
    9.0778    7.3962    0.0000 C   0  0
    8.3482    6.9793    0.0000 C   0  0
    7.6185    7.3962    0.0000 C   0  0
    6.8889    6.9793    0.0000 C   0  0
    6.1593    7.3962    0.0000 C   0  0
   20.5856   10.0775    0.0000 C   0  0
   19.8560    9.6596    0.0000 C   0  0
   19.1264   10.0775    0.0000 C   0  0
   18.3968    9.6596    0.0000 C   0  0
   17.6671   10.0775    0.0000 C   0  0
   16.9375   10.0775    0.0000 C   0  0
   16.2079    9.6596    0.0000 C   0  0
   15.4782   10.0775    0.0000 C   0  0
   14.7486   10.0775    0.0000 C   0  0
   14.0190    9.6596    0.0000 C   0  0
   13.2894   10.0775    0.0000 C   0  0
   12.5597   10.0775    0.0000 C   0  0
   11.8301    9.6596    0.0000 C   0  0
   11.1005   10.0775    0.0000 C   0  0
   10.3709   10.0775    0.0000 C   0  0
    9.6412    9.6596    0.0000 C   0  0
    8.9116   10.0775    0.0000 C   0  0
    8.1820   10.0775    0.0000 C   0  0
    7.4524    9.6596    0.0000 C   0  0
    6.7227   10.0775    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011608

> <Synonyms>
LMGL03011608

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011608

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24294

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6280    7.3816    0.0000 C   0  0
   19.9082    6.9673    0.0000 C   0  0  1  0  0  0
   19.1888    7.3816    0.0000 C   0  0
   18.4690    6.9673    0.0000 O   0  0
   17.7496    7.3816    0.0000 C   0  0
   17.7496    8.2133    0.0000 O   0  0
   19.4923    6.2477    0.0000 O   0  0
   18.7728    5.8319    0.0000 C   0  0
   18.7728    5.0000    0.0000 O   0  0
   18.0533    6.2477    0.0000 C   0  0
   17.0300    6.9673    0.0000 C   0  0
   20.6280    8.2126    0.0000 O   0  0
   21.2155    8.8002    0.0000 C   0  0
   21.2155    9.6311    0.0000 C   0  0
   21.9351    8.3846    0.0000 O   0  0
   17.3282    5.8319    0.0000 C   0  0
   16.6031    6.2477    0.0000 C   0  0
   15.8779    5.8319    0.0000 C   0  0
   15.1527    6.2477    0.0000 C   0  0
   14.4275    5.8319    0.0000 C   0  0
   13.7023    6.2477    0.0000 C   0  0
   12.9771    5.8319    0.0000 C   0  0
   12.2519    6.2477    0.0000 C   0  0
   11.5267    5.8319    0.0000 C   0  0
   10.8015    5.8319    0.0000 C   0  0
   10.0763    6.2477    0.0000 C   0  0
    9.3511    5.8319    0.0000 C   0  0
    8.6260    6.2477    0.0000 C   0  0
    7.9008    5.8319    0.0000 C   0  0
    7.1756    6.2477    0.0000 C   0  0
    6.4504    5.8319    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
   16.3049    7.3816    0.0000 C   0  0
   15.5797    6.9673    0.0000 C   0  0
   14.8545    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4042    7.3816    0.0000 C   0  0
   12.6790    6.9673    0.0000 C   0  0
   11.9538    7.3816    0.0000 C   0  0
   11.2286    6.9673    0.0000 C   0  0
   10.5034    7.3816    0.0000 C   0  0
    9.7782    6.9673    0.0000 C   0  0
    9.0530    7.3816    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9673    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4909   10.0466    0.0000 C   0  0
   19.7657    9.6312    0.0000 C   0  0
   19.0405   10.0466    0.0000 C   0  0
   18.3153    9.6312    0.0000 C   0  0
   17.5901   10.0466    0.0000 C   0  0
   16.8649   10.0466    0.0000 C   0  0
   16.1397    9.6312    0.0000 C   0  0
   15.4145   10.0466    0.0000 C   0  0
   14.6894   10.0466    0.0000 C   0  0
   13.9642    9.6312    0.0000 C   0  0
   13.2390   10.0466    0.0000 C   0  0
   12.5138   10.0466    0.0000 C   0  0
   11.7886    9.6312    0.0000 C   0  0
   11.0634   10.0466    0.0000 C   0  0
   10.3382   10.0466    0.0000 C   0  0
    9.6130    9.6312    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1626   10.0466    0.0000 C   0  0
    7.4374    9.6312    0.0000 C   0  0
    6.7123   10.0466    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011609

> <Synonyms>
LMGL03011609

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011609

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24295

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6278    7.3816    0.0000 C   0  0
   19.9080    6.9673    0.0000 C   0  0  1  0  0  0
   19.1886    7.3816    0.0000 C   0  0
   18.4688    6.9673    0.0000 O   0  0
   17.7494    7.3816    0.0000 C   0  0
   17.7494    8.2133    0.0000 O   0  0
   19.4921    6.2477    0.0000 O   0  0
   18.7726    5.8318    0.0000 C   0  0
   18.7726    5.0000    0.0000 O   0  0
   18.0532    6.2477    0.0000 C   0  0
   17.0298    6.9673    0.0000 C   0  0
   20.6278    8.2126    0.0000 O   0  0
   21.2153    8.8001    0.0000 C   0  0
   21.2153    9.6311    0.0000 C   0  0
   21.9349    8.3846    0.0000 O   0  0
   17.3281    5.8318    0.0000 C   0  0
   16.6029    6.2477    0.0000 C   0  0
   15.8777    5.8318    0.0000 C   0  0
   15.1525    6.2477    0.0000 C   0  0
   14.4274    5.8318    0.0000 C   0  0
   13.7022    6.2477    0.0000 C   0  0
   12.9770    5.8318    0.0000 C   0  0
   12.2518    6.2477    0.0000 C   0  0
   11.5266    5.8318    0.0000 C   0  0
   10.8014    6.2477    0.0000 C   0  0
   10.0763    5.8318    0.0000 C   0  0
    9.3511    6.2477    0.0000 C   0  0
    8.6259    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3048    7.3816    0.0000 C   0  0
   15.5796    6.9673    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1292    6.9673    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9673    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0530    6.9673    0.0000 C   0  0
    8.3278    7.3816    0.0000 C   0  0
    7.6026    6.9673    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9673    0.0000 C   0  0
    5.4271    7.3816    0.0000 C   0  0
   20.4907   10.0466    0.0000 C   0  0
   19.7655    9.6312    0.0000 C   0  0
   19.0403   10.0466    0.0000 C   0  0
   18.3151    9.6312    0.0000 C   0  0
   17.5899   10.0466    0.0000 C   0  0
   16.8648   10.0466    0.0000 C   0  0
   16.1396    9.6312    0.0000 C   0  0
   15.4144   10.0466    0.0000 C   0  0
   14.6892   10.0466    0.0000 C   0  0
   13.9640    9.6312    0.0000 C   0  0
   13.2389   10.0466    0.0000 C   0  0
   12.5137   10.0466    0.0000 C   0  0
   11.7885    9.6312    0.0000 C   0  0
   11.0633   10.0466    0.0000 C   0  0
   10.3381   10.0466    0.0000 C   0  0
    9.6130    9.6312    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1626   10.0466    0.0000 C   0  0
    7.4374    9.6312    0.0000 C   0  0
    6.7122   10.0466    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011610

> <Synonyms>
LMGL03011610

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011610

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24296

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2336    7.3868    0.0000 C   0  0
   19.5123    6.9715    0.0000 C   0  0  1  0  0  0
   18.7913    7.3868    0.0000 C   0  0
   18.0700    6.9715    0.0000 O   0  0
   17.3490    7.3868    0.0000 C   0  0
   17.3490    8.2202    0.0000 O   0  0
   19.0955    6.2504    0.0000 O   0  0
   18.3744    5.8336    0.0000 C   0  0
   18.3744    5.0000    0.0000 O   0  0
   17.6534    6.2504    0.0000 C   0  0
   16.6279    6.9715    0.0000 C   0  0
   20.2336    8.2195    0.0000 O   0  0
   20.8223    8.8084    0.0000 C   0  0
   20.8223    9.6411    0.0000 C   0  0
   21.5435    8.3919    0.0000 O   0  0
   16.9268    5.8336    0.0000 C   0  0
   16.2000    6.2504    0.0000 C   0  0
   15.4733    5.8336    0.0000 C   0  0
   14.7465    6.2504    0.0000 C   0  0
   14.0198    5.8336    0.0000 C   0  0
   13.2930    6.2504    0.0000 C   0  0
   12.5663    5.8336    0.0000 C   0  0
   11.8395    6.2504    0.0000 C   0  0
   11.1128    5.8336    0.0000 C   0  0
   10.3860    6.2504    0.0000 C   0  0
    9.6593    5.8336    0.0000 C   0  0
    8.9325    6.2504    0.0000 C   0  0
    8.2058    5.8336    0.0000 C   0  0
    7.4790    6.2504    0.0000 C   0  0
    6.7523    5.8336    0.0000 C   0  0
    6.0255    6.2504    0.0000 C   0  0
    5.2988    5.8336    0.0000 C   0  0
   15.9012    7.3868    0.0000 C   0  0
   15.1745    6.9715    0.0000 C   0  0
   14.4477    7.3868    0.0000 C   0  0
   13.7210    6.9715    0.0000 C   0  0
   12.9942    7.3868    0.0000 C   0  0
   12.2675    6.9715    0.0000 C   0  0
   11.5407    7.3868    0.0000 C   0  0
   10.8140    7.3868    0.0000 C   0  0
   10.0872    6.9715    0.0000 C   0  0
    9.3605    7.3868    0.0000 C   0  0
    8.6337    7.3868    0.0000 C   0  0
    7.9070    6.9715    0.0000 C   0  0
    7.1802    7.3868    0.0000 C   0  0
    6.4535    6.9715    0.0000 C   0  0
    5.7267    7.3868    0.0000 C   0  0
    5.0000    6.9715    0.0000 C   0  0
   20.0962   10.0575    0.0000 C   0  0
   19.3694    9.6412    0.0000 C   0  0
   18.6427   10.0575    0.0000 C   0  0
   17.9159    9.6412    0.0000 C   0  0
   17.1892   10.0575    0.0000 C   0  0
   16.4624   10.0575    0.0000 C   0  0
   15.7357    9.6412    0.0000 C   0  0
   15.0089   10.0575    0.0000 C   0  0
   14.2822   10.0575    0.0000 C   0  0
   13.5554    9.6412    0.0000 C   0  0
   12.8287   10.0575    0.0000 C   0  0
   12.1019   10.0575    0.0000 C   0  0
   11.3752    9.6412    0.0000 C   0  0
   10.6485   10.0575    0.0000 C   0  0
    9.9217   10.0575    0.0000 C   0  0
    9.1950    9.6412    0.0000 C   0  0
    8.4682   10.0575    0.0000 C   0  0
    7.7415   10.0575    0.0000 C   0  0
    7.0147    9.6412    0.0000 C   0  0
    6.2880   10.0575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011611

> <Synonyms>
LMGL03011611

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011611

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24297

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7920    7.4066    0.0000 C   0  0
   20.0647    6.9879    0.0000 C   0  0  1  0  0  0
   19.3377    7.4066    0.0000 C   0  0
   18.6104    6.9879    0.0000 O   0  0
   17.8834    7.4066    0.0000 C   0  0
   17.8834    8.2470    0.0000 O   0  0
   19.6444    6.2608    0.0000 O   0  0
   18.9173    5.8406    0.0000 C   0  0
   18.9173    5.0000    0.0000 O   0  0
   18.1903    6.2608    0.0000 C   0  0
   17.1563    6.9879    0.0000 C   0  0
   20.7920    8.2463    0.0000 O   0  0
   21.3857    8.8401    0.0000 C   0  0
   21.3857    9.6798    0.0000 C   0  0
   22.1129    8.4201    0.0000 O   0  0
   17.4576    5.8406    0.0000 C   0  0
   16.7248    6.2608    0.0000 C   0  0
   15.9920    5.8406    0.0000 C   0  0
   15.2592    5.8406    0.0000 C   0  0
   14.5264    6.2608    0.0000 C   0  0
   13.7936    5.8406    0.0000 C   0  0
   13.0608    5.8406    0.0000 C   0  0
   12.3280    6.2608    0.0000 C   0  0
   11.5952    5.8406    0.0000 C   0  0
   10.8624    5.8406    0.0000 C   0  0
   10.1296    6.2608    0.0000 C   0  0
    9.3968    5.8406    0.0000 C   0  0
    8.6640    5.8406    0.0000 C   0  0
    7.9312    6.2608    0.0000 C   0  0
    7.1984    5.8406    0.0000 C   0  0
    6.4656    5.8406    0.0000 C   0  0
    5.7328    6.2608    0.0000 C   0  0
    5.0000    5.8406    0.0000 C   0  0
   16.4236    7.4066    0.0000 C   0  0
   15.6908    6.9879    0.0000 C   0  0
   14.9580    7.4066    0.0000 C   0  0
   14.2252    6.9879    0.0000 C   0  0
   13.4924    7.4066    0.0000 C   0  0
   12.7596    6.9879    0.0000 C   0  0
   12.0268    7.4066    0.0000 C   0  0
   11.2940    6.9879    0.0000 C   0  0
   10.5612    7.4066    0.0000 C   0  0
    9.8284    6.9879    0.0000 C   0  0
    9.0955    7.4066    0.0000 C   0  0
    8.3627    6.9879    0.0000 C   0  0
    7.6299    7.4066    0.0000 C   0  0
    6.8971    6.9879    0.0000 C   0  0
   20.6535   10.0996    0.0000 C   0  0
   19.9207    9.6799    0.0000 C   0  0
   19.1879    9.6799    0.0000 C   0  0
   18.4551   10.0996    0.0000 C   0  0
   17.7223    9.6799    0.0000 C   0  0
   16.9895    9.6799    0.0000 C   0  0
   16.2567   10.0996    0.0000 C   0  0
   15.5239    9.6799    0.0000 C   0  0
   14.7910    9.6799    0.0000 C   0  0
   14.0582   10.0996    0.0000 C   0  0
   13.3254    9.6799    0.0000 C   0  0
   12.5926    9.6799    0.0000 C   0  0
   11.8598   10.0996    0.0000 C   0  0
   11.1270    9.6799    0.0000 C   0  0
   10.3942    9.6799    0.0000 C   0  0
    9.6614   10.0996    0.0000 C   0  0
    8.9286    9.6799    0.0000 C   0  0
    8.1958    9.6799    0.0000 C   0  0
    7.4630   10.0996    0.0000 C   0  0
    6.7302    9.6799    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011613

> <Synonyms>
LMGL03011613

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011613

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24298

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.7918    7.4066    0.0000 C   0  0
   20.0645    6.9879    0.0000 C   0  0  1  0  0  0
   19.3375    7.4066    0.0000 C   0  0
   18.6102    6.9879    0.0000 O   0  0
   17.8832    7.4066    0.0000 C   0  0
   17.8832    8.2470    0.0000 O   0  0
   19.6442    6.2608    0.0000 O   0  0
   18.9171    5.8406    0.0000 C   0  0
   18.9171    5.0000    0.0000 O   0  0
   18.1902    6.2608    0.0000 C   0  0
   17.1561    6.9879    0.0000 C   0  0
   20.7918    8.2463    0.0000 O   0  0
   21.3854    8.8400    0.0000 C   0  0
   21.3854    9.6797    0.0000 C   0  0
   22.1126    8.4201    0.0000 O   0  0
   17.4575    5.8406    0.0000 C   0  0
   16.7247    6.2608    0.0000 C   0  0
   15.9919    5.8406    0.0000 C   0  0
   15.2591    5.8406    0.0000 C   0  0
   14.5263    6.2608    0.0000 C   0  0
   13.7935    5.8406    0.0000 C   0  0
   13.0607    5.8406    0.0000 C   0  0
   12.3279    6.2608    0.0000 C   0  0
   11.5951    5.8406    0.0000 C   0  0
   10.8623    5.8406    0.0000 C   0  0
   10.1295    6.2608    0.0000 C   0  0
    9.3968    5.8406    0.0000 C   0  0
    8.6640    5.8406    0.0000 C   0  0
    7.9312    6.2608    0.0000 C   0  0
    7.1984    5.8406    0.0000 C   0  0
    6.4656    6.2608    0.0000 C   0  0
    5.7328    5.8406    0.0000 C   0  0
    5.0000    6.2608    0.0000 C   0  0
   16.4234    7.4066    0.0000 C   0  0
   15.6906    6.9879    0.0000 C   0  0
   14.9578    7.4066    0.0000 C   0  0
   14.2250    6.9879    0.0000 C   0  0
   13.4922    7.4066    0.0000 C   0  0
   12.7595    6.9879    0.0000 C   0  0
   12.0267    7.4066    0.0000 C   0  0
   11.2939    7.4066    0.0000 C   0  0
   10.5611    6.9879    0.0000 C   0  0
    9.8283    7.4066    0.0000 C   0  0
    9.0955    6.9879    0.0000 C   0  0
    8.3627    7.4066    0.0000 C   0  0
    7.6299    6.9879    0.0000 C   0  0
    6.8971    7.4066    0.0000 C   0  0
   20.6532   10.0995    0.0000 C   0  0
   19.9205    9.6798    0.0000 C   0  0
   19.1877    9.6798    0.0000 C   0  0
   18.4549   10.0995    0.0000 C   0  0
   17.7221    9.6798    0.0000 C   0  0
   16.9893    9.6798    0.0000 C   0  0
   16.2565   10.0995    0.0000 C   0  0
   15.5237    9.6798    0.0000 C   0  0
   14.7909    9.6798    0.0000 C   0  0
   14.0581   10.0995    0.0000 C   0  0
   13.3253    9.6798    0.0000 C   0  0
   12.5925    9.6798    0.0000 C   0  0
   11.8597   10.0995    0.0000 C   0  0
   11.1270    9.6798    0.0000 C   0  0
   10.3942    9.6798    0.0000 C   0  0
    9.6614   10.0995    0.0000 C   0  0
    8.9286    9.6798    0.0000 C   0  0
    8.1958    9.6798    0.0000 C   0  0
    7.4630   10.0995    0.0000 C   0  0
    6.7302    9.6798    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011614

> <Synonyms>
LMGL03011614

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011614

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24299

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7239    7.3963    0.0000 C   0  0
   19.9997    6.9794    0.0000 C   0  0  1  0  0  0
   19.2759    7.3963    0.0000 C   0  0
   18.5517    6.9794    0.0000 O   0  0
   17.8278    7.3963    0.0000 C   0  0
   17.8278    8.2330    0.0000 O   0  0
   19.5813    6.2554    0.0000 O   0  0
   18.8573    5.8370    0.0000 C   0  0
   18.8573    5.0000    0.0000 O   0  0
   18.1335    6.2554    0.0000 C   0  0
   17.1039    6.9794    0.0000 C   0  0
   20.7239    8.2323    0.0000 O   0  0
   21.3150    8.8235    0.0000 C   0  0
   21.3150    9.6596    0.0000 C   0  0
   22.0391    8.4054    0.0000 O   0  0
   17.4039    5.8370    0.0000 C   0  0
   16.6743    6.2554    0.0000 C   0  0
   15.9446    5.8370    0.0000 C   0  0
   15.2150    6.2554    0.0000 C   0  0
   14.4854    5.8370    0.0000 C   0  0
   13.7557    6.2554    0.0000 C   0  0
   13.0261    6.2554    0.0000 C   0  0
   12.2964    5.8370    0.0000 C   0  0
   11.5668    6.2554    0.0000 C   0  0
   10.8371    6.2554    0.0000 C   0  0
   10.1075    5.8370    0.0000 C   0  0
    9.3779    6.2554    0.0000 C   0  0
    8.6482    6.2554    0.0000 C   0  0
    7.9186    5.8370    0.0000 C   0  0
    7.1889    6.2554    0.0000 C   0  0
    6.4593    5.8370    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8370    0.0000 C   0  0
   16.3743    7.3963    0.0000 C   0  0
   15.6447    6.9794    0.0000 C   0  0
   14.9150    7.3963    0.0000 C   0  0
   14.1854    6.9794    0.0000 C   0  0
   13.4558    7.3963    0.0000 C   0  0
   12.7261    6.9794    0.0000 C   0  0
   11.9965    7.3963    0.0000 C   0  0
   11.2668    6.9794    0.0000 C   0  0
   10.5372    7.3963    0.0000 C   0  0
    9.8075    6.9794    0.0000 C   0  0
    9.0779    7.3963    0.0000 C   0  0
    8.3483    6.9794    0.0000 C   0  0
    7.6186    7.3963    0.0000 C   0  0
    6.8890    6.9794    0.0000 C   0  0
    6.1593    7.3963    0.0000 C   0  0
   20.5860   10.0776    0.0000 C   0  0
   19.8563    9.6597    0.0000 C   0  0
   19.1267    9.6597    0.0000 C   0  0
   18.3971   10.0776    0.0000 C   0  0
   17.6674    9.6597    0.0000 C   0  0
   16.9378    9.6597    0.0000 C   0  0
   16.2081   10.0776    0.0000 C   0  0
   15.4785    9.6597    0.0000 C   0  0
   14.7488    9.6597    0.0000 C   0  0
   14.0192   10.0776    0.0000 C   0  0
   13.2896    9.6597    0.0000 C   0  0
   12.5599    9.6597    0.0000 C   0  0
   11.8303   10.0776    0.0000 C   0  0
   11.1006    9.6597    0.0000 C   0  0
   10.3710    9.6597    0.0000 C   0  0
    9.6413   10.0776    0.0000 C   0  0
    8.9117    9.6597    0.0000 C   0  0
    8.1821    9.6597    0.0000 C   0  0
    7.4524   10.0776    0.0000 C   0  0
    6.7228    9.6597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011615

> <Synonyms>
LMGL03011615

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011615

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24300

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7237    7.3962    0.0000 C   0  0
   19.9995    6.9793    0.0000 C   0  0  1  0  0  0
   19.2757    7.3962    0.0000 C   0  0
   18.5515    6.9793    0.0000 O   0  0
   17.8277    7.3962    0.0000 C   0  0
   17.8277    8.2330    0.0000 O   0  0
   19.5811    6.2554    0.0000 O   0  0
   18.8572    5.8370    0.0000 C   0  0
   18.8572    5.0000    0.0000 O   0  0
   18.1333    6.2554    0.0000 C   0  0
   17.1037    6.9793    0.0000 C   0  0
   20.7237    8.2323    0.0000 O   0  0
   21.3148    8.8235    0.0000 C   0  0
   21.3148    9.6595    0.0000 C   0  0
   22.0389    8.4054    0.0000 O   0  0
   17.4038    5.8370    0.0000 C   0  0
   16.6741    6.2554    0.0000 C   0  0
   15.9445    5.8370    0.0000 C   0  0
   15.2149    6.2554    0.0000 C   0  0
   14.4852    5.8370    0.0000 C   0  0
   13.7556    6.2554    0.0000 C   0  0
   13.0260    5.8370    0.0000 C   0  0
   12.2963    6.2554    0.0000 C   0  0
   11.5667    5.8370    0.0000 C   0  0
   10.8371    5.8370    0.0000 C   0  0
   10.1074    6.2554    0.0000 C   0  0
    9.3778    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9185    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    6.2554    0.0000 C   0  0
    5.7296    5.8370    0.0000 C   0  0
    5.0000    6.2554    0.0000 C   0  0
   16.3742    7.3962    0.0000 C   0  0
   15.6445    6.9793    0.0000 C   0  0
   14.9149    7.3962    0.0000 C   0  0
   14.1853    6.9793    0.0000 C   0  0
   13.4556    7.3962    0.0000 C   0  0
   12.7260    6.9793    0.0000 C   0  0
   11.9964    7.3962    0.0000 C   0  0
   11.2667    7.3962    0.0000 C   0  0
   10.5371    6.9793    0.0000 C   0  0
    9.8075    7.3962    0.0000 C   0  0
    9.0778    6.9793    0.0000 C   0  0
    8.3482    7.3962    0.0000 C   0  0
    7.6186    6.9793    0.0000 C   0  0
    6.8889    7.3962    0.0000 C   0  0
    6.1593    6.9793    0.0000 C   0  0
   20.5858   10.0775    0.0000 C   0  0
   19.8561    9.6596    0.0000 C   0  0
   19.1265    9.6596    0.0000 C   0  0
   18.3969   10.0775    0.0000 C   0  0
   17.6672    9.6596    0.0000 C   0  0
   16.9376    9.6596    0.0000 C   0  0
   16.2080   10.0775    0.0000 C   0  0
   15.4783    9.6596    0.0000 C   0  0
   14.7487    9.6596    0.0000 C   0  0
   14.0191   10.0775    0.0000 C   0  0
   13.2894    9.6596    0.0000 C   0  0
   12.5598    9.6596    0.0000 C   0  0
   11.8302   10.0775    0.0000 C   0  0
   11.1005    9.6596    0.0000 C   0  0
   10.3709    9.6596    0.0000 C   0  0
    9.6413   10.0775    0.0000 C   0  0
    8.9116    9.6596    0.0000 C   0  0
    8.1820    9.6596    0.0000 C   0  0
    7.4524   10.0775    0.0000 C   0  0
    6.7227    9.6596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011616

> <Synonyms>
LMGL03011616

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011616

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24301

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7235    7.3962    0.0000 C   0  0
   19.9993    6.9793    0.0000 C   0  0  1  0  0  0
   19.2755    7.3962    0.0000 C   0  0
   18.5513    6.9793    0.0000 O   0  0
   17.8275    7.3962    0.0000 C   0  0
   17.8275    8.2329    0.0000 O   0  0
   19.5809    6.2554    0.0000 O   0  0
   18.8570    5.8369    0.0000 C   0  0
   18.8570    5.0000    0.0000 O   0  0
   18.1331    6.2554    0.0000 C   0  0
   17.1035    6.9793    0.0000 C   0  0
   20.7235    8.2322    0.0000 O   0  0
   21.3146    8.8234    0.0000 C   0  0
   21.3146    9.6595    0.0000 C   0  0
   22.0386    8.4053    0.0000 O   0  0
   17.4036    5.8369    0.0000 C   0  0
   16.6740    6.2554    0.0000 C   0  0
   15.9443    5.8369    0.0000 C   0  0
   15.2147    6.2554    0.0000 C   0  0
   14.4851    5.8369    0.0000 C   0  0
   13.7555    6.2554    0.0000 C   0  0
   13.0259    5.8369    0.0000 C   0  0
   12.2962    6.2554    0.0000 C   0  0
   11.5666    5.8369    0.0000 C   0  0
   10.8370    5.8369    0.0000 C   0  0
   10.1074    6.2554    0.0000 C   0  0
    9.3777    5.8369    0.0000 C   0  0
    8.6481    6.2554    0.0000 C   0  0
    7.9185    5.8369    0.0000 C   0  0
    7.1889    6.2554    0.0000 C   0  0
    6.4592    5.8369    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8369    0.0000 C   0  0
   16.3740    7.3962    0.0000 C   0  0
   15.6444    6.9793    0.0000 C   0  0
   14.9148    7.3962    0.0000 C   0  0
   14.1851    6.9793    0.0000 C   0  0
   13.4555    7.3962    0.0000 C   0  0
   12.7259    6.9793    0.0000 C   0  0
   11.9963    7.3962    0.0000 C   0  0
   11.2667    7.3962    0.0000 C   0  0
   10.5370    6.9793    0.0000 C   0  0
    9.8074    7.3962    0.0000 C   0  0
    9.0778    7.3962    0.0000 C   0  0
    8.3482    6.9793    0.0000 C   0  0
    7.6185    7.3962    0.0000 C   0  0
    6.8889    6.9793    0.0000 C   0  0
    6.1593    7.3962    0.0000 C   0  0
   20.5856   10.0775    0.0000 C   0  0
   19.8559    9.6596    0.0000 C   0  0
   19.1263    9.6596    0.0000 C   0  0
   18.3967   10.0775    0.0000 C   0  0
   17.6671    9.6596    0.0000 C   0  0
   16.9374    9.6596    0.0000 C   0  0
   16.2078   10.0775    0.0000 C   0  0
   15.4782    9.6596    0.0000 C   0  0
   14.7486    9.6596    0.0000 C   0  0
   14.0190   10.0775    0.0000 C   0  0
   13.2893    9.6596    0.0000 C   0  0
   12.5597    9.6596    0.0000 C   0  0
   11.8301   10.0775    0.0000 C   0  0
   11.1005    9.6596    0.0000 C   0  0
   10.3708    9.6596    0.0000 C   0  0
    9.6412   10.0775    0.0000 C   0  0
    8.9116    9.6596    0.0000 C   0  0
    8.1820    9.6596    0.0000 C   0  0
    7.4523   10.0775    0.0000 C   0  0
    6.7227    9.6596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011617

> <Synonyms>
LMGL03011617

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011617

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24302

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6279    7.3816    0.0000 C   0  0
   19.9081    6.9673    0.0000 C   0  0  1  0  0  0
   19.1887    7.3816    0.0000 C   0  0
   18.4689    6.9673    0.0000 O   0  0
   17.7495    7.3816    0.0000 C   0  0
   17.7495    8.2133    0.0000 O   0  0
   19.4923    6.2477    0.0000 O   0  0
   18.7727    5.8319    0.0000 C   0  0
   18.7727    5.0000    0.0000 O   0  0
   18.0533    6.2477    0.0000 C   0  0
   17.0300    6.9673    0.0000 C   0  0
   20.6279    8.2126    0.0000 O   0  0
   21.2154    8.8002    0.0000 C   0  0
   21.2154    9.6311    0.0000 C   0  0
   21.9350    8.3846    0.0000 O   0  0
   17.3282    5.8319    0.0000 C   0  0
   16.6030    6.2477    0.0000 C   0  0
   15.8778    5.8319    0.0000 C   0  0
   15.1526    6.2477    0.0000 C   0  0
   14.4274    5.8319    0.0000 C   0  0
   13.7022    6.2477    0.0000 C   0  0
   12.9771    5.8319    0.0000 C   0  0
   12.2519    6.2477    0.0000 C   0  0
   11.5267    5.8319    0.0000 C   0  0
   10.8015    6.2477    0.0000 C   0  0
   10.0763    5.8319    0.0000 C   0  0
    9.3511    6.2477    0.0000 C   0  0
    8.6259    5.8319    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3049    7.3816    0.0000 C   0  0
   15.5797    6.9673    0.0000 C   0  0
   14.8545    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4041    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2286    6.9673    0.0000 C   0  0
   10.5034    7.3816    0.0000 C   0  0
    9.7782    6.9673    0.0000 C   0  0
    9.0530    7.3816    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9673    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4908   10.0466    0.0000 C   0  0
   19.7656    9.6312    0.0000 C   0  0
   19.0404    9.6312    0.0000 C   0  0
   18.3152   10.0466    0.0000 C   0  0
   17.5901    9.6312    0.0000 C   0  0
   16.8649    9.6312    0.0000 C   0  0
   16.1397   10.0466    0.0000 C   0  0
   15.4145    9.6312    0.0000 C   0  0
   14.6893    9.6312    0.0000 C   0  0
   13.9641   10.0466    0.0000 C   0  0
   13.2389    9.6312    0.0000 C   0  0
   12.5137    9.6312    0.0000 C   0  0
   11.7886   10.0466    0.0000 C   0  0
   11.0634    9.6312    0.0000 C   0  0
   10.3382    9.6312    0.0000 C   0  0
    9.6130   10.0466    0.0000 C   0  0
    8.8878    9.6312    0.0000 C   0  0
    8.1626    9.6312    0.0000 C   0  0
    7.4374   10.0466    0.0000 C   0  0
    6.7122    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011618

> <Synonyms>
LMGL03011618

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011618

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24303

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2337    7.3868    0.0000 C   0  0
   19.5124    6.9715    0.0000 C   0  0  1  0  0  0
   18.7914    7.3868    0.0000 C   0  0
   18.0701    6.9715    0.0000 O   0  0
   17.3491    7.3868    0.0000 C   0  0
   17.3491    8.2202    0.0000 O   0  0
   19.0956    6.2504    0.0000 O   0  0
   18.3745    5.8336    0.0000 C   0  0
   18.3745    5.0000    0.0000 O   0  0
   17.6535    6.2504    0.0000 C   0  0
   16.6280    6.9715    0.0000 C   0  0
   20.2337    8.2195    0.0000 O   0  0
   20.8225    8.8084    0.0000 C   0  0
   20.8225    9.6411    0.0000 C   0  0
   21.5437    8.3919    0.0000 O   0  0
   16.9269    5.8336    0.0000 C   0  0
   16.2001    6.2504    0.0000 C   0  0
   15.4733    5.8336    0.0000 C   0  0
   14.7466    6.2504    0.0000 C   0  0
   14.0198    5.8336    0.0000 C   0  0
   13.2931    6.2504    0.0000 C   0  0
   12.5663    5.8336    0.0000 C   0  0
   11.8396    6.2504    0.0000 C   0  0
   11.1128    5.8336    0.0000 C   0  0
   10.3861    6.2504    0.0000 C   0  0
    9.6593    5.8336    0.0000 C   0  0
    8.9326    6.2504    0.0000 C   0  0
    8.2058    5.8336    0.0000 C   0  0
    7.4790    6.2504    0.0000 C   0  0
    6.7523    5.8336    0.0000 C   0  0
    6.0255    6.2504    0.0000 C   0  0
    5.2988    5.8336    0.0000 C   0  0
   15.9013    7.3868    0.0000 C   0  0
   15.1746    6.9715    0.0000 C   0  0
   14.4478    7.3868    0.0000 C   0  0
   13.7211    6.9715    0.0000 C   0  0
   12.9943    7.3868    0.0000 C   0  0
   12.2675    6.9715    0.0000 C   0  0
   11.5408    7.3868    0.0000 C   0  0
   10.8140    7.3868    0.0000 C   0  0
   10.0873    6.9715    0.0000 C   0  0
    9.3605    7.3868    0.0000 C   0  0
    8.6338    6.9715    0.0000 C   0  0
    7.9070    7.3868    0.0000 C   0  0
    7.1803    6.9715    0.0000 C   0  0
    6.4535    7.3868    0.0000 C   0  0
    5.7268    6.9715    0.0000 C   0  0
    5.0000    7.3868    0.0000 C   0  0
   20.0963   10.0575    0.0000 C   0  0
   19.3696    9.6412    0.0000 C   0  0
   18.6428    9.6412    0.0000 C   0  0
   17.9161   10.0575    0.0000 C   0  0
   17.1893    9.6412    0.0000 C   0  0
   16.4625    9.6412    0.0000 C   0  0
   15.7358   10.0575    0.0000 C   0  0
   15.0090    9.6412    0.0000 C   0  0
   14.2823    9.6412    0.0000 C   0  0
   13.5555   10.0575    0.0000 C   0  0
   12.8288    9.6412    0.0000 C   0  0
   12.1020    9.6412    0.0000 C   0  0
   11.3753   10.0575    0.0000 C   0  0
   10.6485    9.6412    0.0000 C   0  0
    9.9217    9.6412    0.0000 C   0  0
    9.1950   10.0575    0.0000 C   0  0
    8.4682    9.6412    0.0000 C   0  0
    7.7415    9.6412    0.0000 C   0  0
    7.0147   10.0575    0.0000 C   0  0
    6.2880    9.6412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011619

> <Synonyms>
LMGL03011619

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011619

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24304

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.3604    7.4066    0.0000 C   0  0
   19.6331    6.9879    0.0000 C   0  0  1  0  0  0
   18.9061    7.4066    0.0000 C   0  0
   18.1788    6.9879    0.0000 O   0  0
   17.4518    7.4066    0.0000 C   0  0
   17.4518    8.2470    0.0000 O   0  0
   19.2129    6.2608    0.0000 O   0  0
   18.4858    5.8406    0.0000 C   0  0
   18.4858    5.0000    0.0000 O   0  0
   17.7588    6.2608    0.0000 C   0  0
   16.7247    6.9879    0.0000 C   0  0
   20.3604    8.2463    0.0000 O   0  0
   20.9541    8.8401    0.0000 C   0  0
   20.9541    9.6798    0.0000 C   0  0
   21.6813    8.4201    0.0000 O   0  0
   17.0261    5.8406    0.0000 C   0  0
   16.2933    6.2608    0.0000 C   0  0
   15.5605    5.8406    0.0000 C   0  0
   14.8277    6.2608    0.0000 C   0  0
   14.0949    5.8406    0.0000 C   0  0
   13.3621    6.2608    0.0000 C   0  0
   12.6293    5.8406    0.0000 C   0  0
   11.8965    5.8406    0.0000 C   0  0
   11.1637    6.2608    0.0000 C   0  0
   10.4309    5.8406    0.0000 C   0  0
    9.6981    5.8406    0.0000 C   0  0
    8.9653    6.2608    0.0000 C   0  0
    8.2325    5.8406    0.0000 C   0  0
    7.4997    5.8406    0.0000 C   0  0
    6.7669    6.2608    0.0000 C   0  0
    6.0341    5.8406    0.0000 C   0  0
   15.9920    7.4066    0.0000 C   0  0
   15.2592    6.9879    0.0000 C   0  0
   14.5264    7.4066    0.0000 C   0  0
   13.7936    6.9879    0.0000 C   0  0
   13.0608    7.4066    0.0000 C   0  0
   12.3280    6.9879    0.0000 C   0  0
   11.5952    7.4066    0.0000 C   0  0
   10.8624    7.4066    0.0000 C   0  0
   10.1296    6.9879    0.0000 C   0  0
    9.3968    7.4066    0.0000 C   0  0
    8.6640    7.4066    0.0000 C   0  0
    7.9312    6.9879    0.0000 C   0  0
    7.1984    7.4066    0.0000 C   0  0
    6.4656    6.9879    0.0000 C   0  0
    5.7328    7.4066    0.0000 C   0  0
    5.0000    6.9879    0.0000 C   0  0
   20.2219   10.0996    0.0000 C   0  0
   19.4891    9.6799    0.0000 C   0  0
   18.7563    9.6799    0.0000 C   0  0
   18.0235   10.0996    0.0000 C   0  0
   17.2907    9.6799    0.0000 C   0  0
   16.5579    9.6799    0.0000 C   0  0
   15.8251   10.0996    0.0000 C   0  0
   15.0923    9.6799    0.0000 C   0  0
   14.3595    9.6799    0.0000 C   0  0
   13.6267   10.0996    0.0000 C   0  0
   12.8939    9.6799    0.0000 C   0  0
   12.1611    9.6799    0.0000 C   0  0
   11.4283   10.0996    0.0000 C   0  0
   10.6955    9.6799    0.0000 C   0  0
    9.9627    9.6799    0.0000 C   0  0
    9.2299   10.0996    0.0000 C   0  0
    8.4971    9.6799    0.0000 C   0  0
    7.7643    9.6799    0.0000 C   0  0
    7.0315   10.0996    0.0000 C   0  0
    6.2987    9.6799    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011620

> <Synonyms>
LMGL03011620

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011620

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24305

> <Molecular_Formula>
C61H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7488    7.3956    0.0000 C   0  0
   21.0249    6.9788    0.0000 C   0  0  1  0  0  0
   20.3012    7.3956    0.0000 C   0  0
   19.5772    6.9788    0.0000 O   0  0
   18.8536    7.3956    0.0000 C   0  0
   18.8536    8.2321    0.0000 O   0  0
   20.6066    6.2550    0.0000 O   0  0
   19.8828    5.8367    0.0000 C   0  0
   19.8828    5.0000    0.0000 O   0  0
   19.1591    6.2550    0.0000 C   0  0
   18.1298    6.9788    0.0000 C   0  0
   21.7488    8.2314    0.0000 O   0  0
   22.3398    8.8225    0.0000 C   0  0
   22.3398    9.6583    0.0000 C   0  0
   23.0637    8.4045    0.0000 O   0  0
   18.4298    5.8367    0.0000 C   0  0
   17.7004    6.2550    0.0000 C   0  0
   16.9709    5.8367    0.0000 C   0  0
   16.2415    6.2550    0.0000 C   0  0
   15.5120    5.8367    0.0000 C   0  0
   14.7826    6.2550    0.0000 C   0  0
   14.0532    6.2550    0.0000 C   0  0
   13.3237    5.8367    0.0000 C   0  0
   12.5943    6.2550    0.0000 C   0  0
   11.8648    6.2550    0.0000 C   0  0
   11.1354    5.8367    0.0000 C   0  0
   10.4060    6.2550    0.0000 C   0  0
    9.6765    6.2550    0.0000 C   0  0
    8.9471    5.8367    0.0000 C   0  0
    8.2176    6.2550    0.0000 C   0  0
    7.4882    5.8367    0.0000 C   0  0
    6.7588    6.2550    0.0000 C   0  0
    6.0293    5.8367    0.0000 C   0  0
   17.4005    7.3956    0.0000 C   0  0
   16.6710    6.9788    0.0000 C   0  0
   15.9416    7.3956    0.0000 C   0  0
   15.2122    6.9788    0.0000 C   0  0
   14.4827    7.3956    0.0000 C   0  0
   13.7533    6.9788    0.0000 C   0  0
   13.0238    6.9788    0.0000 C   0  0
   12.2944    7.3956    0.0000 C   0  0
   11.5650    6.9788    0.0000 C   0  0
   10.8355    6.9788    0.0000 C   0  0
   10.1061    7.3956    0.0000 C   0  0
    9.3766    6.9788    0.0000 C   0  0
    8.6472    6.9788    0.0000 C   0  0
    7.9178    7.3956    0.0000 C   0  0
    7.1883    6.9788    0.0000 C   0  0
    6.4589    7.3956    0.0000 C   0  0
    5.7294    6.9788    0.0000 C   0  0
    5.0000    7.3956    0.0000 C   0  0
   21.6110   10.0762    0.0000 C   0  0
   20.8815    9.6584    0.0000 C   0  0
   20.1521   10.0762    0.0000 C   0  0
   19.4226    9.6584    0.0000 C   0  0
   18.6932   10.0762    0.0000 C   0  0
   17.9638    9.6584    0.0000 C   0  0
   17.2343    9.6584    0.0000 C   0  0
   16.5049   10.0762    0.0000 C   0  0
   15.7754    9.6584    0.0000 C   0  0
   15.0460    9.6584    0.0000 C   0  0
   14.3166   10.0762    0.0000 C   0  0
   13.5871    9.6584    0.0000 C   0  0
   12.8577    9.6584    0.0000 C   0  0
   12.1282   10.0762    0.0000 C   0  0
   11.3988    9.6584    0.0000 C   0  0
   10.6694   10.0762    0.0000 C   0  0
    9.9399    9.6584    0.0000 C   0  0
    9.2105   10.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011621

> <Synonyms>
LMGL03011621

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011621

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24306

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7490    7.3956    0.0000 C   0  0
   21.0250    6.9788    0.0000 C   0  0  1  0  0  0
   20.3014    7.3956    0.0000 C   0  0
   19.5774    6.9788    0.0000 O   0  0
   18.8537    7.3956    0.0000 C   0  0
   18.8537    8.2322    0.0000 O   0  0
   20.6067    6.2551    0.0000 O   0  0
   19.8829    5.8367    0.0000 C   0  0
   19.8829    5.0000    0.0000 O   0  0
   19.1593    6.2551    0.0000 C   0  0
   18.1299    6.9788    0.0000 C   0  0
   21.7490    8.2314    0.0000 O   0  0
   22.3400    8.8225    0.0000 C   0  0
   22.3400    9.6583    0.0000 C   0  0
   23.0638    8.4045    0.0000 O   0  0
   18.4299    5.8367    0.0000 C   0  0
   17.7005    6.2551    0.0000 C   0  0
   16.9710    5.8367    0.0000 C   0  0
   16.2416    6.2551    0.0000 C   0  0
   15.5121    5.8367    0.0000 C   0  0
   14.7827    6.2551    0.0000 C   0  0
   14.0532    6.2551    0.0000 C   0  0
   13.3238    5.8367    0.0000 C   0  0
   12.5943    6.2551    0.0000 C   0  0
   11.8649    6.2551    0.0000 C   0  0
   11.1355    5.8367    0.0000 C   0  0
   10.4060    6.2551    0.0000 C   0  0
    9.6766    6.2551    0.0000 C   0  0
    8.9471    5.8367    0.0000 C   0  0
    8.2177    6.2551    0.0000 C   0  0
    7.4882    5.8367    0.0000 C   0  0
    6.7588    6.2551    0.0000 C   0  0
    6.0293    5.8367    0.0000 C   0  0
   17.4006    7.3956    0.0000 C   0  0
   16.6711    6.9788    0.0000 C   0  0
   15.9417    7.3956    0.0000 C   0  0
   15.2122    6.9788    0.0000 C   0  0
   14.4828    7.3956    0.0000 C   0  0
   13.7534    6.9788    0.0000 C   0  0
   13.0239    7.3956    0.0000 C   0  0
   12.2945    6.9788    0.0000 C   0  0
   11.5650    7.3956    0.0000 C   0  0
   10.8356    7.3956    0.0000 C   0  0
   10.1061    6.9788    0.0000 C   0  0
    9.3767    7.3956    0.0000 C   0  0
    8.6472    7.3956    0.0000 C   0  0
    7.9178    6.9788    0.0000 C   0  0
    7.1883    7.3956    0.0000 C   0  0
    6.4589    6.9788    0.0000 C   0  0
    5.7294    7.3956    0.0000 C   0  0
    5.0000    6.9788    0.0000 C   0  0
   21.6111   10.0762    0.0000 C   0  0
   20.8817    9.6584    0.0000 C   0  0
   20.1522   10.0762    0.0000 C   0  0
   19.4228   10.0762    0.0000 C   0  0
   18.6933    9.6584    0.0000 C   0  0
   17.9639   10.0762    0.0000 C   0  0
   17.2344   10.0762    0.0000 C   0  0
   16.5050    9.6584    0.0000 C   0  0
   15.7755   10.0762    0.0000 C   0  0
   15.0461   10.0762    0.0000 C   0  0
   14.3166    9.6584    0.0000 C   0  0
   13.5872   10.0762    0.0000 C   0  0
   12.8578   10.0762    0.0000 C   0  0
   12.1283    9.6584    0.0000 C   0  0
   11.3989   10.0762    0.0000 C   0  0
   10.6694    9.6584    0.0000 C   0  0
    9.9400   10.0762    0.0000 C   0  0
    9.2105    9.6584    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011623

> <Synonyms>
LMGL03011623

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011623

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24307

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.0561    7.4011    0.0000 C   0  0
   20.3305    6.9833    0.0000 C   0  0  1  0  0  0
   19.6052    7.4011    0.0000 C   0  0
   18.8796    6.9833    0.0000 O   0  0
   18.1542    7.4011    0.0000 C   0  0
   18.1542    8.2395    0.0000 O   0  0
   19.9112    6.2579    0.0000 O   0  0
   19.1858    5.8386    0.0000 C   0  0
   19.1858    5.0000    0.0000 O   0  0
   18.4605    6.2579    0.0000 C   0  0
   17.4288    6.9833    0.0000 C   0  0
   21.0561    8.2388    0.0000 O   0  0
   21.6484    8.8312    0.0000 C   0  0
   21.6484    9.6690    0.0000 C   0  0
   22.3740    8.4123    0.0000 O   0  0
   17.7295    5.8386    0.0000 C   0  0
   16.9984    6.2579    0.0000 C   0  0
   16.2672    5.8386    0.0000 C   0  0
   15.5361    5.8386    0.0000 C   0  0
   14.8050    6.2579    0.0000 C   0  0
   14.0739    5.8386    0.0000 C   0  0
   13.3428    5.8386    0.0000 C   0  0
   12.6117    6.2579    0.0000 C   0  0
   11.8806    5.8386    0.0000 C   0  0
   11.1495    5.8386    0.0000 C   0  0
   10.4184    6.2579    0.0000 C   0  0
    9.6872    5.8386    0.0000 C   0  0
    8.9561    5.8386    0.0000 C   0  0
    8.2250    6.2579    0.0000 C   0  0
    7.4939    5.8386    0.0000 C   0  0
    6.7628    5.8386    0.0000 C   0  0
    6.0317    6.2579    0.0000 C   0  0
    5.3006    5.8386    0.0000 C   0  0
   16.6978    7.4011    0.0000 C   0  0
   15.9667    6.9833    0.0000 C   0  0
   15.2356    7.4011    0.0000 C   0  0
   14.5045    6.9833    0.0000 C   0  0
   13.7733    7.4011    0.0000 C   0  0
   13.0422    6.9833    0.0000 C   0  0
   12.3111    7.4011    0.0000 C   0  0
   11.5800    6.9833    0.0000 C   0  0
   10.8489    7.4011    0.0000 C   0  0
   10.1178    6.9833    0.0000 C   0  0
    9.3867    7.4011    0.0000 C   0  0
    8.6556    6.9833    0.0000 C   0  0
    7.9244    7.4011    0.0000 C   0  0
    7.1933    6.9833    0.0000 C   0  0
    6.4622    7.4011    0.0000 C   0  0
    5.7311    6.9833    0.0000 C   0  0
    5.0000    7.4011    0.0000 C   0  0
   20.9179   10.0878    0.0000 C   0  0
   20.1868    9.6691    0.0000 C   0  0
   19.4557   10.0878    0.0000 C   0  0
   18.7246   10.0878    0.0000 C   0  0
   17.9935    9.6691    0.0000 C   0  0
   17.2624   10.0878    0.0000 C   0  0
   16.5313   10.0878    0.0000 C   0  0
   15.8001    9.6691    0.0000 C   0  0
   15.0690   10.0878    0.0000 C   0  0
   14.3379   10.0878    0.0000 C   0  0
   13.6068    9.6691    0.0000 C   0  0
   12.8757   10.0878    0.0000 C   0  0
   12.1446   10.0878    0.0000 C   0  0
   11.4135    9.6691    0.0000 C   0  0
   10.6824   10.0878    0.0000 C   0  0
    9.9513   10.0878    0.0000 C   0  0
    9.2201    9.6691    0.0000 C   0  0
    8.4890   10.0878    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011624

> <Synonyms>
LMGL03011624

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011624

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24308

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7494    7.3957    0.0000 C   0  0
   21.0254    6.9789    0.0000 C   0  0  1  0  0  0
   20.3017    7.3957    0.0000 C   0  0
   19.5777    6.9789    0.0000 O   0  0
   18.8540    7.3957    0.0000 C   0  0
   18.8540    8.2322    0.0000 O   0  0
   20.6070    6.2551    0.0000 O   0  0
   19.8833    5.8368    0.0000 C   0  0
   19.8833    5.0000    0.0000 O   0  0
   19.1596    6.2551    0.0000 C   0  0
   18.1302    6.9789    0.0000 C   0  0
   21.7494    8.2315    0.0000 O   0  0
   22.3403    8.8226    0.0000 C   0  0
   22.3403    9.6584    0.0000 C   0  0
   23.0642    8.4046    0.0000 O   0  0
   18.4302    5.8368    0.0000 C   0  0
   17.7008    6.2551    0.0000 C   0  0
   16.9713    5.8368    0.0000 C   0  0
   16.2418    5.8368    0.0000 C   0  0
   15.5124    6.2551    0.0000 C   0  0
   14.7829    5.8368    0.0000 C   0  0
   14.0534    5.8368    0.0000 C   0  0
   13.3240    6.2551    0.0000 C   0  0
   12.5945    5.8368    0.0000 C   0  0
   11.8651    5.8368    0.0000 C   0  0
   11.1356    6.2551    0.0000 C   0  0
   10.4061    5.8368    0.0000 C   0  0
    9.6767    5.8368    0.0000 C   0  0
    8.9472    6.2551    0.0000 C   0  0
    8.2177    5.8368    0.0000 C   0  0
    7.4883    6.2551    0.0000 C   0  0
    6.7588    5.8368    0.0000 C   0  0
    6.0294    6.2551    0.0000 C   0  0
   17.4009    7.3957    0.0000 C   0  0
   16.6714    6.9789    0.0000 C   0  0
   15.9419    7.3957    0.0000 C   0  0
   15.2125    6.9789    0.0000 C   0  0
   14.4830    7.3957    0.0000 C   0  0
   13.7535    6.9789    0.0000 C   0  0
   13.0241    7.3957    0.0000 C   0  0
   12.2946    6.9789    0.0000 C   0  0
   11.5652    7.3957    0.0000 C   0  0
   10.8357    6.9789    0.0000 C   0  0
   10.1062    7.3957    0.0000 C   0  0
    9.3768    6.9789    0.0000 C   0  0
    8.6473    7.3957    0.0000 C   0  0
    7.9178    6.9789    0.0000 C   0  0
    7.1884    7.3957    0.0000 C   0  0
    6.4589    6.9789    0.0000 C   0  0
    5.7295    7.3957    0.0000 C   0  0
    5.0000    6.9789    0.0000 C   0  0
   21.6115   10.0763    0.0000 C   0  0
   20.8820    9.6585    0.0000 C   0  0
   20.1526   10.0763    0.0000 C   0  0
   19.4231   10.0763    0.0000 C   0  0
   18.6936    9.6585    0.0000 C   0  0
   17.9642   10.0763    0.0000 C   0  0
   17.2347   10.0763    0.0000 C   0  0
   16.5052    9.6585    0.0000 C   0  0
   15.7758   10.0763    0.0000 C   0  0
   15.0463   10.0763    0.0000 C   0  0
   14.3169    9.6585    0.0000 C   0  0
   13.5874   10.0763    0.0000 C   0  0
   12.8579   10.0763    0.0000 C   0  0
   12.1285    9.6585    0.0000 C   0  0
   11.3990   10.0763    0.0000 C   0  0
   10.6695   10.0763    0.0000 C   0  0
    9.9401    9.6585    0.0000 C   0  0
    9.2106   10.0763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011625

> <Synonyms>
LMGL03011625

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011625

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24309

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7491    7.3956    0.0000 C   0  0
   21.0252    6.9788    0.0000 C   0  0  1  0  0  0
   20.3015    7.3956    0.0000 C   0  0
   19.5775    6.9788    0.0000 O   0  0
   18.8538    7.3956    0.0000 C   0  0
   18.8538    8.2322    0.0000 O   0  0
   20.6068    6.2551    0.0000 O   0  0
   19.8831    5.8367    0.0000 C   0  0
   19.8831    5.0000    0.0000 O   0  0
   19.1594    6.2551    0.0000 C   0  0
   18.1300    6.9788    0.0000 C   0  0
   21.7491    8.2315    0.0000 O   0  0
   22.3401    8.8225    0.0000 C   0  0
   22.3401    9.6584    0.0000 C   0  0
   23.0640    8.4045    0.0000 O   0  0
   18.4300    5.8367    0.0000 C   0  0
   17.7006    6.2551    0.0000 C   0  0
   16.9711    5.8367    0.0000 C   0  0
   16.2417    6.2551    0.0000 C   0  0
   15.5122    5.8367    0.0000 C   0  0
   14.7828    6.2551    0.0000 C   0  0
   14.0533    6.2551    0.0000 C   0  0
   13.3239    5.8367    0.0000 C   0  0
   12.5944    6.2551    0.0000 C   0  0
   11.8650    6.2551    0.0000 C   0  0
   11.1355    5.8367    0.0000 C   0  0
   10.4061    6.2551    0.0000 C   0  0
    9.6766    6.2551    0.0000 C   0  0
    8.9471    5.8367    0.0000 C   0  0
    8.2177    6.2551    0.0000 C   0  0
    7.4882    5.8367    0.0000 C   0  0
    6.7588    6.2551    0.0000 C   0  0
    6.0293    5.8367    0.0000 C   0  0
   17.4007    7.3956    0.0000 C   0  0
   16.6712    6.9788    0.0000 C   0  0
   15.9418    7.3956    0.0000 C   0  0
   15.2123    6.9788    0.0000 C   0  0
   14.4829    7.3956    0.0000 C   0  0
   13.7534    6.9788    0.0000 C   0  0
   13.0240    7.3956    0.0000 C   0  0
   12.2945    6.9788    0.0000 C   0  0
   11.5651    7.3956    0.0000 C   0  0
   10.8356    7.3956    0.0000 C   0  0
   10.1062    6.9788    0.0000 C   0  0
    9.3767    7.3956    0.0000 C   0  0
    8.6473    6.9788    0.0000 C   0  0
    7.9178    7.3956    0.0000 C   0  0
    7.1884    6.9788    0.0000 C   0  0
    6.4589    7.3956    0.0000 C   0  0
    5.7295    6.9788    0.0000 C   0  0
    5.0000    7.3956    0.0000 C   0  0
   21.6113   10.0763    0.0000 C   0  0
   20.8818    9.6585    0.0000 C   0  0
   20.1524   10.0763    0.0000 C   0  0
   19.4229   10.0763    0.0000 C   0  0
   18.6934    9.6585    0.0000 C   0  0
   17.9640   10.0763    0.0000 C   0  0
   17.2345   10.0763    0.0000 C   0  0
   16.5051    9.6585    0.0000 C   0  0
   15.7756   10.0763    0.0000 C   0  0
   15.0462   10.0763    0.0000 C   0  0
   14.3167    9.6585    0.0000 C   0  0
   13.5873   10.0763    0.0000 C   0  0
   12.8578   10.0763    0.0000 C   0  0
   12.1284    9.6585    0.0000 C   0  0
   11.3989   10.0763    0.0000 C   0  0
   10.6695   10.0763    0.0000 C   0  0
    9.9400    9.6585    0.0000 C   0  0
    9.2106   10.0763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011626

> <Synonyms>
LMGL03011626

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011626

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24310

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7489    7.3956    0.0000 C   0  0
   21.0250    6.9788    0.0000 C   0  0  1  0  0  0
   20.3013    7.3956    0.0000 C   0  0
   19.5773    6.9788    0.0000 O   0  0
   18.8536    7.3956    0.0000 C   0  0
   18.8536    8.2321    0.0000 O   0  0
   20.6066    6.2550    0.0000 O   0  0
   19.8829    5.8367    0.0000 C   0  0
   19.8829    5.0000    0.0000 O   0  0
   19.1592    6.2550    0.0000 C   0  0
   18.1299    6.9788    0.0000 C   0  0
   21.7489    8.2314    0.0000 O   0  0
   22.3399    8.8225    0.0000 C   0  0
   22.3399    9.6583    0.0000 C   0  0
   23.0637    8.4045    0.0000 O   0  0
   18.4299    5.8367    0.0000 C   0  0
   17.7004    6.2550    0.0000 C   0  0
   16.9710    5.8367    0.0000 C   0  0
   16.2415    6.2550    0.0000 C   0  0
   15.5121    5.8367    0.0000 C   0  0
   14.7826    6.2550    0.0000 C   0  0
   14.0532    5.8367    0.0000 C   0  0
   13.3238    6.2550    0.0000 C   0  0
   12.5943    5.8367    0.0000 C   0  0
   11.8649    5.8367    0.0000 C   0  0
   11.1354    6.2550    0.0000 C   0  0
   10.4060    5.8367    0.0000 C   0  0
    9.6765    5.8367    0.0000 C   0  0
    8.9471    6.2550    0.0000 C   0  0
    8.2177    5.8367    0.0000 C   0  0
    7.4882    6.2550    0.0000 C   0  0
    6.7588    5.8367    0.0000 C   0  0
    6.0293    6.2550    0.0000 C   0  0
   17.4005    7.3956    0.0000 C   0  0
   16.6711    6.9788    0.0000 C   0  0
   15.9416    7.3956    0.0000 C   0  0
   15.2122    6.9788    0.0000 C   0  0
   14.4828    7.3956    0.0000 C   0  0
   13.7533    6.9788    0.0000 C   0  0
   13.0239    7.3956    0.0000 C   0  0
   12.2944    6.9788    0.0000 C   0  0
   11.5650    7.3956    0.0000 C   0  0
   10.8355    7.3956    0.0000 C   0  0
   10.1061    6.9788    0.0000 C   0  0
    9.3767    7.3956    0.0000 C   0  0
    8.6472    7.3956    0.0000 C   0  0
    7.9178    6.9788    0.0000 C   0  0
    7.1883    7.3956    0.0000 C   0  0
    6.4589    6.9788    0.0000 C   0  0
    5.7294    7.3956    0.0000 C   0  0
    5.0000    6.9788    0.0000 C   0  0
   21.6110   10.0762    0.0000 C   0  0
   20.8816    9.6584    0.0000 C   0  0
   20.1522   10.0762    0.0000 C   0  0
   19.4227   10.0762    0.0000 C   0  0
   18.6933    9.6584    0.0000 C   0  0
   17.9638   10.0762    0.0000 C   0  0
   17.2344   10.0762    0.0000 C   0  0
   16.5049    9.6584    0.0000 C   0  0
   15.7755   10.0762    0.0000 C   0  0
   15.0461   10.0762    0.0000 C   0  0
   14.3166    9.6584    0.0000 C   0  0
   13.5872   10.0762    0.0000 C   0  0
   12.8577   10.0762    0.0000 C   0  0
   12.1283    9.6584    0.0000 C   0  0
   11.3988   10.0762    0.0000 C   0  0
   10.6694   10.0762    0.0000 C   0  0
    9.9400    9.6584    0.0000 C   0  0
    9.2105   10.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011627

> <Synonyms>
LMGL03011627

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011627

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24311

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2267    7.3632    0.0000 C   0  0
   20.5125    6.9521    0.0000 C   0  0  1  0  0  0
   19.7986    7.3632    0.0000 C   0  0
   19.0844    6.9521    0.0000 O   0  0
   18.3705    7.3632    0.0000 C   0  0
   18.3705    8.1884    0.0000 O   0  0
   20.0998    6.2381    0.0000 O   0  0
   19.3859    5.8254    0.0000 C   0  0
   19.3859    5.0000    0.0000 O   0  0
   18.6720    6.2381    0.0000 C   0  0
   17.6566    6.9521    0.0000 C   0  0
   21.2267    8.1878    0.0000 O   0  0
   21.8097    8.7708    0.0000 C   0  0
   21.8097    9.5953    0.0000 C   0  0
   22.5237    8.3585    0.0000 O   0  0
   17.9525    5.8254    0.0000 C   0  0
   17.2329    6.2381    0.0000 C   0  0
   16.5133    5.8254    0.0000 C   0  0
   15.7937    6.2381    0.0000 C   0  0
   15.0742    5.8254    0.0000 C   0  0
   14.3546    6.2381    0.0000 C   0  0
   13.6350    5.8254    0.0000 C   0  0
   12.9154    6.2381    0.0000 C   0  0
   12.1958    5.8254    0.0000 C   0  0
   11.4762    6.2381    0.0000 C   0  0
   10.7567    5.8254    0.0000 C   0  0
   10.0371    6.2381    0.0000 C   0  0
    9.3175    5.8254    0.0000 C   0  0
    8.5979    6.2381    0.0000 C   0  0
    7.8783    5.8254    0.0000 C   0  0
    7.1587    6.2381    0.0000 C   0  0
    6.4392    5.8254    0.0000 C   0  0
    5.7196    6.2381    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9371    7.3632    0.0000 C   0  0
   16.2175    6.9521    0.0000 C   0  0
   15.4979    7.3632    0.0000 C   0  0
   14.7783    6.9521    0.0000 C   0  0
   14.0587    7.3632    0.0000 C   0  0
   13.3392    6.9521    0.0000 C   0  0
   12.6196    7.3632    0.0000 C   0  0
   11.9000    7.3632    0.0000 C   0  0
   11.1804    6.9521    0.0000 C   0  0
   10.4608    7.3632    0.0000 C   0  0
    9.7412    7.3632    0.0000 C   0  0
    9.0217    6.9521    0.0000 C   0  0
    8.3021    7.3632    0.0000 C   0  0
    7.5825    6.9521    0.0000 C   0  0
    6.8629    7.3632    0.0000 C   0  0
    6.1433    6.9521    0.0000 C   0  0
   21.0907   10.0076    0.0000 C   0  0
   20.3711    9.5954    0.0000 C   0  0
   19.6515   10.0076    0.0000 C   0  0
   18.9319    9.5954    0.0000 C   0  0
   18.2123   10.0076    0.0000 C   0  0
   17.4928    9.5954    0.0000 C   0  0
   16.7732   10.0076    0.0000 C   0  0
   16.0536    9.5954    0.0000 C   0  0
   15.3340   10.0076    0.0000 C   0  0
   14.6144    9.5954    0.0000 C   0  0
   13.8948   10.0076    0.0000 C   0  0
   13.1753    9.5954    0.0000 C   0  0
   12.4557   10.0076    0.0000 C   0  0
   11.7361    9.5954    0.0000 C   0  0
   11.0165   10.0076    0.0000 C   0  0
   10.2969    9.5954    0.0000 C   0  0
    9.5773   10.0076    0.0000 C   0  0
    8.8578    9.5954    0.0000 C   0  0
    8.1382   10.0076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011628

> <Synonyms>
LMGL03011628

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011628

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24312

> <Molecular_Formula>
C63H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.89284

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.6927    7.3915    0.0000 C   0  0
   19.9699    6.9754    0.0000 C   0  0  1  0  0  0
   19.2475    7.3915    0.0000 C   0  0
   18.5248    6.9754    0.0000 O   0  0
   17.8023    7.3915    0.0000 C   0  0
   17.8023    8.2266    0.0000 O   0  0
   19.5523    6.2529    0.0000 O   0  0
   18.8298    5.8353    0.0000 C   0  0
   18.8298    5.0000    0.0000 O   0  0
   18.1074    6.2529    0.0000 C   0  0
   17.0798    6.9754    0.0000 C   0  0
   20.6927    8.2259    0.0000 O   0  0
   21.2826    8.8159    0.0000 C   0  0
   21.2826    9.6503    0.0000 C   0  0
   22.0052    8.3986    0.0000 O   0  0
   17.3793    5.8353    0.0000 C   0  0
   16.6511    6.2529    0.0000 C   0  0
   15.9229    5.8353    0.0000 C   0  0
   15.1947    5.8353    0.0000 C   0  0
   14.4665    6.2529    0.0000 C   0  0
   13.7383    5.8353    0.0000 C   0  0
   13.0101    5.8353    0.0000 C   0  0
   12.2819    6.2529    0.0000 C   0  0
   11.5537    5.8353    0.0000 C   0  0
   10.8255    5.8353    0.0000 C   0  0
   10.0974    6.2529    0.0000 C   0  0
    9.3692    5.8353    0.0000 C   0  0
    8.6410    5.8353    0.0000 C   0  0
    7.9128    6.2529    0.0000 C   0  0
    7.1846    5.8353    0.0000 C   0  0
    6.4564    5.8353    0.0000 C   0  0
    5.7282    6.2529    0.0000 C   0  0
    5.0000    5.8353    0.0000 C   0  0
   16.3517    7.3915    0.0000 C   0  0
   15.6235    6.9754    0.0000 C   0  0
   14.8953    7.3915    0.0000 C   0  0
   14.1671    6.9754    0.0000 C   0  0
   13.4389    7.3915    0.0000 C   0  0
   12.7108    6.9754    0.0000 C   0  0
   11.9826    7.3915    0.0000 C   0  0
   11.2544    7.3915    0.0000 C   0  0
   10.5262    6.9754    0.0000 C   0  0
    9.7980    7.3915    0.0000 C   0  0
    9.0698    7.3915    0.0000 C   0  0
    8.3416    6.9754    0.0000 C   0  0
    7.6134    7.3915    0.0000 C   0  0
    6.8852    7.3915    0.0000 C   0  0
    6.1570    6.9754    0.0000 C   0  0
    5.4288    7.3915    0.0000 C   0  0
   20.5550   10.0675    0.0000 C   0  0
   19.8268    9.6504    0.0000 C   0  0
   19.0986   10.0675    0.0000 C   0  0
   18.3704    9.6504    0.0000 C   0  0
   17.6422   10.0675    0.0000 C   0  0
   16.9140    9.6504    0.0000 C   0  0
   16.1859   10.0675    0.0000 C   0  0
   15.4577    9.6504    0.0000 C   0  0
   14.7295   10.0675    0.0000 C   0  0
   14.0013    9.6504    0.0000 C   0  0
   13.2731   10.0675    0.0000 C   0  0
   12.5449    9.6504    0.0000 C   0  0
   11.8167   10.0675    0.0000 C   0  0
   11.0885    9.6504    0.0000 C   0  0
   10.3603   10.0675    0.0000 C   0  0
    9.6321    9.6504    0.0000 C   0  0
    8.9039   10.0675    0.0000 C   0  0
    8.1757    9.6504    0.0000 C   0  0
    7.4475   10.0675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011629

> <Synonyms>
LMGL03011629

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011629

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24313

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8648    7.3725    0.0000 C   0  0
   20.1478    6.9597    0.0000 C   0  0  1  0  0  0
   19.4312    7.3725    0.0000 C   0  0
   18.7142    6.9597    0.0000 O   0  0
   17.9975    7.3725    0.0000 C   0  0
   17.9975    8.2009    0.0000 O   0  0
   19.7336    6.2429    0.0000 O   0  0
   19.0168    5.8287    0.0000 C   0  0
   19.0168    5.0000    0.0000 O   0  0
   18.3001    6.2429    0.0000 C   0  0
   17.2807    6.9597    0.0000 C   0  0
   20.8648    8.2002    0.0000 O   0  0
   21.4501    8.7856    0.0000 C   0  0
   21.4501    9.6133    0.0000 C   0  0
   22.1670    8.3716    0.0000 O   0  0
   17.5778    5.8287    0.0000 C   0  0
   16.8554    6.2429    0.0000 C   0  0
   16.1330    5.8287    0.0000 C   0  0
   15.4106    5.8287    0.0000 C   0  0
   14.6882    6.2429    0.0000 C   0  0
   13.9658    5.8287    0.0000 C   0  0
   13.2434    5.8287    0.0000 C   0  0
   12.5210    6.2429    0.0000 C   0  0
   11.7986    5.8287    0.0000 C   0  0
   11.0762    5.8287    0.0000 C   0  0
   10.3538    6.2429    0.0000 C   0  0
    9.6314    5.8287    0.0000 C   0  0
    8.9090    5.8287    0.0000 C   0  0
    8.1866    6.2429    0.0000 C   0  0
    7.4642    5.8287    0.0000 C   0  0
    6.7418    6.2429    0.0000 C   0  0
    6.0194    5.8287    0.0000 C   0  0
    5.2970    6.2429    0.0000 C   0  0
   16.5584    7.3725    0.0000 C   0  0
   15.8360    6.9597    0.0000 C   0  0
   15.1136    7.3725    0.0000 C   0  0
   14.3912    6.9597    0.0000 C   0  0
   13.6688    7.3725    0.0000 C   0  0
   12.9464    6.9597    0.0000 C   0  0
   12.2240    7.3725    0.0000 C   0  0
   11.5016    6.9597    0.0000 C   0  0
   10.7792    7.3725    0.0000 C   0  0
   10.0568    6.9597    0.0000 C   0  0
    9.3344    7.3725    0.0000 C   0  0
    8.6120    6.9597    0.0000 C   0  0
    7.8896    7.3725    0.0000 C   0  0
    7.1672    6.9597    0.0000 C   0  0
    6.4448    7.3725    0.0000 C   0  0
    5.7224    6.9597    0.0000 C   0  0
    5.0000    7.3725    0.0000 C   0  0
   20.7283   10.0272    0.0000 C   0  0
   20.0059    9.6134    0.0000 C   0  0
   19.2835   10.0272    0.0000 C   0  0
   18.5611    9.6134    0.0000 C   0  0
   17.8387   10.0272    0.0000 C   0  0
   17.1163    9.6134    0.0000 C   0  0
   16.3939   10.0272    0.0000 C   0  0
   15.6715    9.6134    0.0000 C   0  0
   14.9491   10.0272    0.0000 C   0  0
   14.2267    9.6134    0.0000 C   0  0
   13.5043   10.0272    0.0000 C   0  0
   12.7819    9.6134    0.0000 C   0  0
   12.0595   10.0272    0.0000 C   0  0
   11.3371    9.6134    0.0000 C   0  0
   10.6147   10.0272    0.0000 C   0  0
    9.8923    9.6134    0.0000 C   0  0
    9.1699   10.0272    0.0000 C   0  0
    8.4475    9.6134    0.0000 C   0  0
    7.7251   10.0272    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011630

> <Synonyms>
LMGL03011630

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011630

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24314

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5536    7.3677    0.0000 C   0  0
   20.8381    6.9557    0.0000 C   0  0  1  0  0  0
   20.1228    7.3677    0.0000 C   0  0
   19.4073    6.9557    0.0000 O   0  0
   18.6921    7.3677    0.0000 C   0  0
   18.6921    8.1944    0.0000 O   0  0
   20.4246    6.2404    0.0000 O   0  0
   19.7093    5.8270    0.0000 C   0  0
   19.7093    5.0000    0.0000 O   0  0
   18.9941    6.2404    0.0000 C   0  0
   17.9767    6.9557    0.0000 C   0  0
   21.5536    8.1937    0.0000 O   0  0
   22.1376    8.7779    0.0000 C   0  0
   22.1376    9.6040    0.0000 C   0  0
   22.8531    8.3648    0.0000 O   0  0
   18.2732    5.8270    0.0000 C   0  0
   17.5523    6.2404    0.0000 C   0  0
   16.8314    5.8270    0.0000 C   0  0
   16.1104    6.2404    0.0000 C   0  0
   15.3895    5.8270    0.0000 C   0  0
   14.6686    6.2404    0.0000 C   0  0
   13.9476    6.2404    0.0000 C   0  0
   13.2267    5.8270    0.0000 C   0  0
   12.5057    6.2404    0.0000 C   0  0
   11.7848    6.2404    0.0000 C   0  0
   11.0639    5.8270    0.0000 C   0  0
   10.3429    6.2404    0.0000 C   0  0
    9.6220    6.2404    0.0000 C   0  0
    8.9011    5.8270    0.0000 C   0  0
    8.1801    6.2404    0.0000 C   0  0
    7.4592    5.8270    0.0000 C   0  0
    6.7383    6.2404    0.0000 C   0  0
    6.0173    5.8270    0.0000 C   0  0
   17.2559    7.3677    0.0000 C   0  0
   16.5350    6.9557    0.0000 C   0  0
   15.8140    7.3677    0.0000 C   0  0
   15.0931    6.9557    0.0000 C   0  0
   14.3722    7.3677    0.0000 C   0  0
   13.6512    6.9557    0.0000 C   0  0
   12.9303    7.3677    0.0000 C   0  0
   12.2094    6.9557    0.0000 C   0  0
   11.4884    7.3677    0.0000 C   0  0
   10.7675    6.9557    0.0000 C   0  0
   10.0466    7.3677    0.0000 C   0  0
    9.3256    6.9557    0.0000 C   0  0
    8.6047    7.3677    0.0000 C   0  0
    7.8837    6.9557    0.0000 C   0  0
    7.1628    7.3677    0.0000 C   0  0
    6.4419    6.9557    0.0000 C   0  0
    5.7209    7.3677    0.0000 C   0  0
    5.0000    6.9557    0.0000 C   0  0
   21.4173   10.0170    0.0000 C   0  0
   20.6964    9.6041    0.0000 C   0  0
   19.9754   10.0170    0.0000 C   0  0
   19.2545    9.6041    0.0000 C   0  0
   18.5336   10.0170    0.0000 C   0  0
   17.8126    9.6041    0.0000 C   0  0
   17.0917   10.0170    0.0000 C   0  0
   16.3708    9.6041    0.0000 C   0  0
   15.6498   10.0170    0.0000 C   0  0
   14.9289    9.6041    0.0000 C   0  0
   14.2080   10.0170    0.0000 C   0  0
   13.4870    9.6041    0.0000 C   0  0
   12.7661   10.0170    0.0000 C   0  0
   12.0451    9.6041    0.0000 C   0  0
   11.3242   10.0170    0.0000 C   0  0
   10.6033    9.6041    0.0000 C   0  0
    9.8823   10.0170    0.0000 C   0  0
    9.1614    9.6041    0.0000 C   0  0
    8.4405   10.0170    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011631

> <Synonyms>
LMGL03011631

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011631

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24315

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5534    7.3676    0.0000 C   0  0
   20.8379    6.9557    0.0000 C   0  0  1  0  0  0
   20.1226    7.3676    0.0000 C   0  0
   19.4071    6.9557    0.0000 O   0  0
   18.6919    7.3676    0.0000 C   0  0
   18.6919    8.1944    0.0000 O   0  0
   20.4244    6.2404    0.0000 O   0  0
   19.7091    5.8270    0.0000 C   0  0
   19.7091    5.0000    0.0000 O   0  0
   18.9939    6.2404    0.0000 C   0  0
   17.9766    6.9557    0.0000 C   0  0
   21.5534    8.1937    0.0000 O   0  0
   22.1374    8.7779    0.0000 C   0  0
   22.1374    9.6039    0.0000 C   0  0
   22.8528    8.3647    0.0000 O   0  0
   18.2731    5.8270    0.0000 C   0  0
   17.5521    6.2404    0.0000 C   0  0
   16.8312    5.8270    0.0000 C   0  0
   16.1103    6.2404    0.0000 C   0  0
   15.3894    5.8270    0.0000 C   0  0
   14.6684    6.2404    0.0000 C   0  0
   13.9475    5.8270    0.0000 C   0  0
   13.2266    6.2404    0.0000 C   0  0
   12.5056    5.8270    0.0000 C   0  0
   11.7847    5.8270    0.0000 C   0  0
   11.0638    6.2404    0.0000 C   0  0
   10.3429    5.8270    0.0000 C   0  0
    9.6219    5.8270    0.0000 C   0  0
    8.9010    6.2404    0.0000 C   0  0
    8.1801    5.8270    0.0000 C   0  0
    7.4592    6.2404    0.0000 C   0  0
    6.7382    5.8270    0.0000 C   0  0
    6.0173    6.2404    0.0000 C   0  0
   17.2558    7.3676    0.0000 C   0  0
   16.5348    6.9557    0.0000 C   0  0
   15.8139    7.3676    0.0000 C   0  0
   15.0930    6.9557    0.0000 C   0  0
   14.3720    7.3676    0.0000 C   0  0
   13.6511    6.9557    0.0000 C   0  0
   12.9302    7.3676    0.0000 C   0  0
   12.2093    6.9557    0.0000 C   0  0
   11.4883    7.3676    0.0000 C   0  0
   10.7674    7.3676    0.0000 C   0  0
   10.0465    6.9557    0.0000 C   0  0
    9.3256    7.3676    0.0000 C   0  0
    8.6046    6.9557    0.0000 C   0  0
    7.8837    7.3676    0.0000 C   0  0
    7.1628    6.9557    0.0000 C   0  0
    6.4419    7.3676    0.0000 C   0  0
    5.7209    6.9557    0.0000 C   0  0
    5.0000    7.3676    0.0000 C   0  0
   21.4171   10.0169    0.0000 C   0  0
   20.6962    9.6040    0.0000 C   0  0
   19.9752   10.0169    0.0000 C   0  0
   19.2543    9.6040    0.0000 C   0  0
   18.5334   10.0169    0.0000 C   0  0
   17.8125    9.6040    0.0000 C   0  0
   17.0915   10.0169    0.0000 C   0  0
   16.3706    9.6040    0.0000 C   0  0
   15.6497   10.0169    0.0000 C   0  0
   14.9288    9.6040    0.0000 C   0  0
   14.2078   10.0169    0.0000 C   0  0
   13.4869    9.6040    0.0000 C   0  0
   12.7660   10.0169    0.0000 C   0  0
   12.0451    9.6040    0.0000 C   0  0
   11.3241   10.0169    0.0000 C   0  0
   10.6032    9.6040    0.0000 C   0  0
    9.8823   10.0169    0.0000 C   0  0
    9.1613    9.6040    0.0000 C   0  0
    8.4404   10.0169    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011632

> <Synonyms>
LMGL03011632

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011632

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24316

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8808    7.3541    0.0000 C   0  0
   21.1694    6.9445    0.0000 C   0  0  1  0  0  0
   20.4583    7.3541    0.0000 C   0  0
   19.7468    6.9445    0.0000 O   0  0
   19.0357    7.3541    0.0000 C   0  0
   19.0357    8.1761    0.0000 O   0  0
   20.7583    6.2333    0.0000 O   0  0
   20.0471    5.8222    0.0000 C   0  0
   20.0471    5.0000    0.0000 O   0  0
   19.3360    6.2333    0.0000 C   0  0
   18.3245    6.9445    0.0000 C   0  0
   21.8808    8.1754    0.0000 O   0  0
   22.4615    8.7562    0.0000 C   0  0
   22.4615    9.5776    0.0000 C   0  0
   23.1728    8.3455    0.0000 O   0  0
   18.6193    5.8222    0.0000 C   0  0
   17.9025    6.2333    0.0000 C   0  0
   17.1857    5.8222    0.0000 C   0  0
   16.4688    6.2333    0.0000 C   0  0
   15.7520    5.8222    0.0000 C   0  0
   15.0352    6.2333    0.0000 C   0  0
   14.3184    5.8222    0.0000 C   0  0
   13.6016    6.2333    0.0000 C   0  0
   12.8848    5.8222    0.0000 C   0  0
   12.1680    6.2333    0.0000 C   0  0
   11.4512    5.8222    0.0000 C   0  0
   10.7344    6.2333    0.0000 C   0  0
   10.0176    5.8222    0.0000 C   0  0
    9.3008    6.2333    0.0000 C   0  0
    8.5840    5.8222    0.0000 C   0  0
    7.8672    6.2333    0.0000 C   0  0
    7.1504    5.8222    0.0000 C   0  0
    6.4336    6.2333    0.0000 C   0  0
    5.7168    5.8222    0.0000 C   0  0
    5.0000    6.2333    0.0000 C   0  0
   17.6078    7.3541    0.0000 C   0  0
   16.8910    6.9445    0.0000 C   0  0
   16.1742    7.3541    0.0000 C   0  0
   15.4574    6.9445    0.0000 C   0  0
   14.7406    7.3541    0.0000 C   0  0
   14.0238    6.9445    0.0000 C   0  0
   13.3070    7.3541    0.0000 C   0  0
   12.5901    6.9445    0.0000 C   0  0
   11.8733    7.3541    0.0000 C   0  0
   11.1565    6.9445    0.0000 C   0  0
   10.4397    7.3541    0.0000 C   0  0
    9.7229    6.9445    0.0000 C   0  0
    9.0061    7.3541    0.0000 C   0  0
    8.2893    6.9445    0.0000 C   0  0
    7.5725    7.3541    0.0000 C   0  0
    6.8557    6.9445    0.0000 C   0  0
   21.7453    9.9883    0.0000 C   0  0
   21.0285    9.5777    0.0000 C   0  0
   20.3117    9.9883    0.0000 C   0  0
   19.5949    9.5777    0.0000 C   0  0
   18.8781    9.9883    0.0000 C   0  0
   18.1613    9.5777    0.0000 C   0  0
   17.4445    9.9883    0.0000 C   0  0
   16.7277    9.5777    0.0000 C   0  0
   16.0109    9.9883    0.0000 C   0  0
   15.2941    9.5777    0.0000 C   0  0
   14.5773    9.9883    0.0000 C   0  0
   13.8605    9.5777    0.0000 C   0  0
   13.1437    9.9883    0.0000 C   0  0
   12.4269    9.5777    0.0000 C   0  0
   11.7101    9.9883    0.0000 C   0  0
   10.9933    9.5777    0.0000 C   0  0
   10.2765    9.9883    0.0000 C   0  0
    9.5597    9.5777    0.0000 C   0  0
    8.8429    9.9883    0.0000 C   0  0
    8.1261    9.5777    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011633

> <Synonyms>
LMGL03011633

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011633

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24317

> <Molecular_Formula>
C65H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.95544

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.1949    7.3586    0.0000 C   0  0
   20.4821    6.9482    0.0000 C   0  0  1  0  0  0
   19.7696    7.3586    0.0000 C   0  0
   19.0568    6.9482    0.0000 O   0  0
   18.3443    7.3586    0.0000 C   0  0
   18.3443    8.1822    0.0000 O   0  0
   20.0702    6.2357    0.0000 O   0  0
   19.3577    5.8238    0.0000 C   0  0
   19.3577    5.0000    0.0000 O   0  0
   18.6452    6.2357    0.0000 C   0  0
   17.6317    6.9482    0.0000 C   0  0
   21.1949    8.1815    0.0000 O   0  0
   21.7767    8.7634    0.0000 C   0  0
   21.7767    9.5863    0.0000 C   0  0
   22.4894    8.3519    0.0000 O   0  0
   17.9271    5.8238    0.0000 C   0  0
   17.2089    6.2357    0.0000 C   0  0
   16.4907    5.8238    0.0000 C   0  0
   15.7726    6.2357    0.0000 C   0  0
   15.0544    5.8238    0.0000 C   0  0
   14.3362    6.2357    0.0000 C   0  0
   13.6181    5.8238    0.0000 C   0  0
   12.8999    6.2357    0.0000 C   0  0
   12.1817    5.8238    0.0000 C   0  0
   11.4635    6.2357    0.0000 C   0  0
   10.7454    5.8238    0.0000 C   0  0
   10.0272    6.2357    0.0000 C   0  0
    9.3090    5.8238    0.0000 C   0  0
    8.5909    6.2357    0.0000 C   0  0
    7.8727    5.8238    0.0000 C   0  0
    7.1545    6.2357    0.0000 C   0  0
    6.4363    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.9137    7.3586    0.0000 C   0  0
   16.1955    6.9482    0.0000 C   0  0
   15.4773    7.3586    0.0000 C   0  0
   14.7592    6.9482    0.0000 C   0  0
   14.0410    7.3586    0.0000 C   0  0
   13.3228    6.9482    0.0000 C   0  0
   12.6046    7.3586    0.0000 C   0  0
   11.8865    7.3586    0.0000 C   0  0
   11.1683    6.9482    0.0000 C   0  0
   10.4501    7.3586    0.0000 C   0  0
    9.7320    6.9482    0.0000 C   0  0
    9.0138    7.3586    0.0000 C   0  0
    8.2956    6.9482    0.0000 C   0  0
    7.5774    7.3586    0.0000 C   0  0
    6.8593    6.9482    0.0000 C   0  0
    6.1411    7.3586    0.0000 C   0  0
   21.0591    9.9978    0.0000 C   0  0
   20.3409    9.5864    0.0000 C   0  0
   19.6228    9.9978    0.0000 C   0  0
   18.9046    9.5864    0.0000 C   0  0
   18.1864    9.9978    0.0000 C   0  0
   17.4683    9.5864    0.0000 C   0  0
   16.7501    9.9978    0.0000 C   0  0
   16.0319    9.5864    0.0000 C   0  0
   15.3137    9.9978    0.0000 C   0  0
   14.5956    9.5864    0.0000 C   0  0
   13.8774    9.9978    0.0000 C   0  0
   13.1592    9.5864    0.0000 C   0  0
   12.4411    9.9978    0.0000 C   0  0
   11.7229    9.5864    0.0000 C   0  0
   11.0047    9.9978    0.0000 C   0  0
   10.2865    9.5864    0.0000 C   0  0
    9.5684    9.9978    0.0000 C   0  0
    8.8502    9.5864    0.0000 C   0  0
    8.1320    9.9978    0.0000 C   0  0
    7.4139    9.5864    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011634

> <Synonyms>
LMGL03011634

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011634

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24318

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6584    7.3863    0.0000 C   0  0
   19.9372    6.9711    0.0000 C   0  0  1  0  0  0
   19.2164    7.3863    0.0000 C   0  0
   18.4952    6.9711    0.0000 O   0  0
   17.7744    7.3863    0.0000 C   0  0
   17.7744    8.2196    0.0000 O   0  0
   19.5205    6.2502    0.0000 O   0  0
   18.7996    5.8335    0.0000 C   0  0
   18.7996    5.0000    0.0000 O   0  0
   18.0787    6.2502    0.0000 C   0  0
   17.0534    6.9711    0.0000 C   0  0
   20.6584    8.2188    0.0000 O   0  0
   21.2470    8.8076    0.0000 C   0  0
   21.2470    9.6402    0.0000 C   0  0
   21.9681    8.3912    0.0000 O   0  0
   17.3522    5.8335    0.0000 C   0  0
   16.6256    6.2502    0.0000 C   0  0
   15.8990    5.8335    0.0000 C   0  0
   15.1724    5.8335    0.0000 C   0  0
   14.4458    6.2502    0.0000 C   0  0
   13.7192    5.8335    0.0000 C   0  0
   12.9926    5.8335    0.0000 C   0  0
   12.2660    6.2502    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2502    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3269    7.3863    0.0000 C   0  0
   15.6003    6.9711    0.0000 C   0  0
   14.8737    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    7.3863    0.0000 C   0  0
   10.5141    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5210   10.0564    0.0000 C   0  0
   19.7944    9.6403    0.0000 C   0  0
   19.0678   10.0564    0.0000 C   0  0
   18.3412    9.6403    0.0000 C   0  0
   17.6146   10.0564    0.0000 C   0  0
   16.8880    9.6403    0.0000 C   0  0
   16.1614   10.0564    0.0000 C   0  0
   15.4348    9.6403    0.0000 C   0  0
   14.7082   10.0564    0.0000 C   0  0
   13.9816    9.6403    0.0000 C   0  0
   13.2550   10.0564    0.0000 C   0  0
   12.5284    9.6403    0.0000 C   0  0
   11.8018   10.0564    0.0000 C   0  0
   11.0752    9.6403    0.0000 C   0  0
   10.3486   10.0564    0.0000 C   0  0
    9.6220    9.6403    0.0000 C   0  0
    8.8954   10.0564    0.0000 C   0  0
    8.1688    9.6403    0.0000 C   0  0
    7.4422   10.0564    0.0000 C   0  0
    6.7156    9.6403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011635

> <Synonyms>
LMGL03011635

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011635

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24319

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6582    7.3862    0.0000 C   0  0
   19.9370    6.9711    0.0000 C   0  0  1  0  0  0
   19.2162    7.3862    0.0000 C   0  0
   18.4950    6.9711    0.0000 O   0  0
   17.7742    7.3862    0.0000 C   0  0
   17.7742    8.2195    0.0000 O   0  0
   19.5203    6.2501    0.0000 O   0  0
   18.7994    5.8335    0.0000 C   0  0
   18.7994    5.0000    0.0000 O   0  0
   18.0786    6.2501    0.0000 C   0  0
   17.0533    6.9711    0.0000 C   0  0
   20.6582    8.2188    0.0000 O   0  0
   21.2468    8.8075    0.0000 C   0  0
   21.2468    9.6401    0.0000 C   0  0
   21.9678    8.3912    0.0000 O   0  0
   17.3521    5.8335    0.0000 C   0  0
   16.6255    6.2501    0.0000 C   0  0
   15.8989    5.8335    0.0000 C   0  0
   15.1723    5.8335    0.0000 C   0  0
   14.4457    6.2501    0.0000 C   0  0
   13.7191    5.8335    0.0000 C   0  0
   12.9925    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2501    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   16.3268    7.3862    0.0000 C   0  0
   15.6002    6.9711    0.0000 C   0  0
   14.8736    7.3862    0.0000 C   0  0
   14.1470    6.9711    0.0000 C   0  0
   13.4204    7.3862    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6077    7.3862    0.0000 C   0  0
    6.8811    7.3862    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3862    0.0000 C   0  0
   20.5208   10.0564    0.0000 C   0  0
   19.7942    9.6402    0.0000 C   0  0
   19.0676   10.0564    0.0000 C   0  0
   18.3410    9.6402    0.0000 C   0  0
   17.6144   10.0564    0.0000 C   0  0
   16.8879    9.6402    0.0000 C   0  0
   16.1613   10.0564    0.0000 C   0  0
   15.4347    9.6402    0.0000 C   0  0
   14.7081   10.0564    0.0000 C   0  0
   13.9815    9.6402    0.0000 C   0  0
   13.2549   10.0564    0.0000 C   0  0
   12.5283    9.6402    0.0000 C   0  0
   11.8017   10.0564    0.0000 C   0  0
   11.0751    9.6402    0.0000 C   0  0
   10.3485   10.0564    0.0000 C   0  0
    9.6219    9.6402    0.0000 C   0  0
    8.8953   10.0564    0.0000 C   0  0
    8.1687    9.6402    0.0000 C   0  0
    7.4422   10.0564    0.0000 C   0  0
    6.7156    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011636

> <Synonyms>
LMGL03011636

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011636

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24320

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8325    7.3677    0.0000 C   0  0
   20.1170    6.9557    0.0000 C   0  0  1  0  0  0
   19.4018    7.3677    0.0000 C   0  0
   18.6862    6.9557    0.0000 O   0  0
   17.9710    7.3677    0.0000 C   0  0
   17.9710    8.1944    0.0000 O   0  0
   19.7036    6.2404    0.0000 O   0  0
   18.9882    5.8270    0.0000 C   0  0
   18.9882    5.0000    0.0000 O   0  0
   18.2730    6.2404    0.0000 C   0  0
   17.2557    6.9557    0.0000 C   0  0
   20.8325    8.1937    0.0000 O   0  0
   21.4166    8.7779    0.0000 C   0  0
   21.4166    9.6039    0.0000 C   0  0
   22.1320    8.3647    0.0000 O   0  0
   17.5522    5.8270    0.0000 C   0  0
   16.8313    6.2404    0.0000 C   0  0
   16.1103    5.8270    0.0000 C   0  0
   15.3894    6.2404    0.0000 C   0  0
   14.6685    5.8270    0.0000 C   0  0
   13.9475    6.2404    0.0000 C   0  0
   13.2266    6.2404    0.0000 C   0  0
   12.5057    5.8270    0.0000 C   0  0
   11.7847    6.2404    0.0000 C   0  0
   11.0638    6.2404    0.0000 C   0  0
   10.3429    5.8270    0.0000 C   0  0
    9.6220    6.2404    0.0000 C   0  0
    8.9010    6.2404    0.0000 C   0  0
    8.1801    5.8270    0.0000 C   0  0
    7.4592    6.2404    0.0000 C   0  0
    6.7382    5.8270    0.0000 C   0  0
    6.0173    6.2404    0.0000 C   0  0
    5.2964    5.8270    0.0000 C   0  0
   16.5349    7.3677    0.0000 C   0  0
   15.8139    6.9557    0.0000 C   0  0
   15.0930    7.3677    0.0000 C   0  0
   14.3721    6.9557    0.0000 C   0  0
   13.6512    7.3677    0.0000 C   0  0
   12.9302    6.9557    0.0000 C   0  0
   12.2093    7.3677    0.0000 C   0  0
   11.4884    6.9557    0.0000 C   0  0
   10.7674    7.3677    0.0000 C   0  0
   10.0465    6.9557    0.0000 C   0  0
    9.3256    7.3677    0.0000 C   0  0
    8.6046    6.9557    0.0000 C   0  0
    7.8837    7.3677    0.0000 C   0  0
    7.1628    6.9557    0.0000 C   0  0
    6.4419    7.3677    0.0000 C   0  0
    5.7209    6.9557    0.0000 C   0  0
    5.0000    7.3677    0.0000 C   0  0
   20.6962   10.0170    0.0000 C   0  0
   19.9753    9.6040    0.0000 C   0  0
   19.2544   10.0170    0.0000 C   0  0
   18.5335    9.6040    0.0000 C   0  0
   17.8125   10.0170    0.0000 C   0  0
   17.0916    9.6040    0.0000 C   0  0
   16.3707   10.0170    0.0000 C   0  0
   15.6497    9.6040    0.0000 C   0  0
   14.9288   10.0170    0.0000 C   0  0
   14.2079    9.6040    0.0000 C   0  0
   13.4869   10.0170    0.0000 C   0  0
   12.7660    9.6040    0.0000 C   0  0
   12.0451   10.0170    0.0000 C   0  0
   11.3242    9.6040    0.0000 C   0  0
   10.6032   10.0170    0.0000 C   0  0
    9.8823    9.6040    0.0000 C   0  0
    9.1614   10.0170    0.0000 C   0  0
    8.4404    9.6040    0.0000 C   0  0
    7.7195   10.0170    0.0000 C   0  0
    6.9986    9.6040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011637

> <Synonyms>
LMGL03011637

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011637

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24321

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5209    7.3630    0.0000 C   0  0
   20.8068    6.9519    0.0000 C   0  0  1  0  0  0
   20.0930    7.3630    0.0000 C   0  0
   19.3788    6.9519    0.0000 O   0  0
   18.6650    7.3630    0.0000 C   0  0
   18.6650    8.1881    0.0000 O   0  0
   20.3941    6.2380    0.0000 O   0  0
   19.6802    5.8253    0.0000 C   0  0
   19.6802    5.0000    0.0000 O   0  0
   18.9664    6.2380    0.0000 C   0  0
   17.9511    6.9519    0.0000 C   0  0
   21.5209    8.1874    0.0000 O   0  0
   22.1038    8.7704    0.0000 C   0  0
   22.1038    9.5949    0.0000 C   0  0
   22.8178    8.3581    0.0000 O   0  0
   18.2470    5.8253    0.0000 C   0  0
   17.5275    6.2380    0.0000 C   0  0
   16.8080    5.8253    0.0000 C   0  0
   16.0885    6.2380    0.0000 C   0  0
   15.3690    5.8253    0.0000 C   0  0
   14.6494    6.2380    0.0000 C   0  0
   13.9299    5.8253    0.0000 C   0  0
   13.2104    6.2380    0.0000 C   0  0
   12.4909    5.8253    0.0000 C   0  0
   11.7714    5.8253    0.0000 C   0  0
   11.0519    6.2380    0.0000 C   0  0
   10.3324    5.8253    0.0000 C   0  0
    9.6129    5.8253    0.0000 C   0  0
    8.8934    6.2380    0.0000 C   0  0
    8.1738    5.8253    0.0000 C   0  0
    7.4543    6.2380    0.0000 C   0  0
    6.7348    5.8253    0.0000 C   0  0
    6.0153    6.2380    0.0000 C   0  0
   17.2317    7.3630    0.0000 C   0  0
   16.5122    6.9519    0.0000 C   0  0
   15.7927    7.3630    0.0000 C   0  0
   15.0732    6.9519    0.0000 C   0  0
   14.3536    7.3630    0.0000 C   0  0
   13.6341    6.9519    0.0000 C   0  0
   12.9146    7.3630    0.0000 C   0  0
   12.1951    6.9519    0.0000 C   0  0
   11.4756    7.3630    0.0000 C   0  0
   10.7561    6.9519    0.0000 C   0  0
   10.0366    7.3630    0.0000 C   0  0
    9.3171    6.9519    0.0000 C   0  0
    8.5976    7.3630    0.0000 C   0  0
    7.8780    6.9519    0.0000 C   0  0
    7.1585    7.3630    0.0000 C   0  0
    6.4390    6.9519    0.0000 C   0  0
    5.7195    7.3630    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
   21.3849   10.0071    0.0000 C   0  0
   20.6654    9.5950    0.0000 C   0  0
   19.9459   10.0071    0.0000 C   0  0
   19.2263    9.5950    0.0000 C   0  0
   18.5068   10.0071    0.0000 C   0  0
   17.7873    9.5950    0.0000 C   0  0
   17.0678   10.0071    0.0000 C   0  0
   16.3483    9.5950    0.0000 C   0  0
   15.6288   10.0071    0.0000 C   0  0
   14.9093    9.5950    0.0000 C   0  0
   14.1898   10.0071    0.0000 C   0  0
   13.4702    9.5950    0.0000 C   0  0
   12.7507   10.0071    0.0000 C   0  0
   12.0312    9.5950    0.0000 C   0  0
   11.3117   10.0071    0.0000 C   0  0
   10.5922    9.5950    0.0000 C   0  0
    9.8727   10.0071    0.0000 C   0  0
    9.1532    9.5950    0.0000 C   0  0
    8.4337   10.0071    0.0000 C   0  0
    7.7142    9.5950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011638

> <Synonyms>
LMGL03011638

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011638

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24322

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5207    7.3630    0.0000 C   0  0
   20.8066    6.9518    0.0000 C   0  0  1  0  0  0
   20.0928    7.3630    0.0000 C   0  0
   19.3787    6.9518    0.0000 O   0  0
   18.6648    7.3630    0.0000 C   0  0
   18.6648    8.1881    0.0000 O   0  0
   20.3940    6.2379    0.0000 O   0  0
   19.6800    5.8253    0.0000 C   0  0
   19.6800    5.0000    0.0000 O   0  0
   18.9662    6.2379    0.0000 C   0  0
   17.9509    6.9518    0.0000 C   0  0
   21.5207    8.1874    0.0000 O   0  0
   22.1036    8.7704    0.0000 C   0  0
   22.1036    9.5948    0.0000 C   0  0
   22.8176    8.3581    0.0000 O   0  0
   18.2468    5.8253    0.0000 C   0  0
   17.5273    6.2379    0.0000 C   0  0
   16.8078    5.8253    0.0000 C   0  0
   16.0883    6.2379    0.0000 C   0  0
   15.3688    5.8253    0.0000 C   0  0
   14.6493    6.2379    0.0000 C   0  0
   13.9298    5.8253    0.0000 C   0  0
   13.2103    6.2379    0.0000 C   0  0
   12.4908    5.8253    0.0000 C   0  0
   11.7713    5.8253    0.0000 C   0  0
   11.0518    6.2379    0.0000 C   0  0
   10.3323    5.8253    0.0000 C   0  0
    9.6128    6.2379    0.0000 C   0  0
    8.8933    5.8253    0.0000 C   0  0
    8.1738    6.2379    0.0000 C   0  0
    7.4543    5.8253    0.0000 C   0  0
    6.7348    6.2379    0.0000 C   0  0
    6.0153    5.8253    0.0000 C   0  0
   17.2315    7.3630    0.0000 C   0  0
   16.5120    6.9518    0.0000 C   0  0
   15.7925    7.3630    0.0000 C   0  0
   15.0730    6.9518    0.0000 C   0  0
   14.3535    7.3630    0.0000 C   0  0
   13.6340    6.9518    0.0000 C   0  0
   12.9145    7.3630    0.0000 C   0  0
   12.1950    6.9518    0.0000 C   0  0
   11.4755    7.3630    0.0000 C   0  0
   10.7560    7.3630    0.0000 C   0  0
   10.0365    6.9518    0.0000 C   0  0
    9.3170    7.3630    0.0000 C   0  0
    8.5975    6.9518    0.0000 C   0  0
    7.8780    7.3630    0.0000 C   0  0
    7.1585    6.9518    0.0000 C   0  0
    6.4390    7.3630    0.0000 C   0  0
    5.7195    6.9518    0.0000 C   0  0
    5.0000    7.3630    0.0000 C   0  0
   21.3847   10.0070    0.0000 C   0  0
   20.6652    9.5949    0.0000 C   0  0
   19.9457   10.0070    0.0000 C   0  0
   19.2262    9.5949    0.0000 C   0  0
   18.5067   10.0070    0.0000 C   0  0
   17.7872    9.5949    0.0000 C   0  0
   17.0677   10.0070    0.0000 C   0  0
   16.3482    9.5949    0.0000 C   0  0
   15.6286   10.0070    0.0000 C   0  0
   14.9091    9.5949    0.0000 C   0  0
   14.1896   10.0070    0.0000 C   0  0
   13.4701    9.5949    0.0000 C   0  0
   12.7506   10.0070    0.0000 C   0  0
   12.0311    9.5949    0.0000 C   0  0
   11.3116   10.0070    0.0000 C   0  0
   10.5921    9.5949    0.0000 C   0  0
    9.8726   10.0070    0.0000 C   0  0
    9.1531    9.5949    0.0000 C   0  0
    8.4336   10.0070    0.0000 C   0  0
    7.7141    9.5949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011639

> <Synonyms>
LMGL03011639

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011639

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24323

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9773    7.3676    0.0000 C   0  0
   21.2618    6.9556    0.0000 C   0  0  1  0  0  0
   20.5466    7.3676    0.0000 C   0  0
   19.8311    6.9556    0.0000 O   0  0
   19.1159    7.3676    0.0000 C   0  0
   19.1159    8.1943    0.0000 O   0  0
   20.8484    6.2403    0.0000 O   0  0
   20.1331    5.8269    0.0000 C   0  0
   20.1331    5.0000    0.0000 O   0  0
   19.4179    6.2403    0.0000 C   0  0
   18.4006    6.9556    0.0000 C   0  0
   21.9773    8.1936    0.0000 O   0  0
   22.5613    8.7777    0.0000 C   0  0
   22.5613    9.6037    0.0000 C   0  0
   23.2767    8.3646    0.0000 O   0  0
   18.6971    5.8269    0.0000 C   0  0
   17.9762    6.2403    0.0000 C   0  0
   17.2553    5.8269    0.0000 C   0  0
   16.5344    6.2403    0.0000 C   0  0
   15.8135    5.8269    0.0000 C   0  0
   15.0926    6.2403    0.0000 C   0  0
   14.3717    5.8269    0.0000 C   0  0
   13.6508    6.2403    0.0000 C   0  0
   12.9299    5.8269    0.0000 C   0  0
   12.2090    6.2403    0.0000 C   0  0
   11.4881    5.8269    0.0000 C   0  0
   10.7672    5.8269    0.0000 C   0  0
   10.0463    6.2403    0.0000 C   0  0
    9.3254    5.8269    0.0000 C   0  0
    8.6045    6.2403    0.0000 C   0  0
    7.8836    5.8269    0.0000 C   0  0
    7.1627    6.2403    0.0000 C   0  0
    6.4418    5.8269    0.0000 C   0  0
    5.7209    6.2403    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   17.6798    7.3676    0.0000 C   0  0
   16.9589    6.9556    0.0000 C   0  0
   16.2380    7.3676    0.0000 C   0  0
   15.5171    6.9556    0.0000 C   0  0
   14.7962    7.3676    0.0000 C   0  0
   14.0753    6.9556    0.0000 C   0  0
   13.3544    7.3676    0.0000 C   0  0
   12.6335    7.3676    0.0000 C   0  0
   11.9126    6.9556    0.0000 C   0  0
   11.1917    7.3676    0.0000 C   0  0
   10.4708    6.9556    0.0000 C   0  0
    9.7499    7.3676    0.0000 C   0  0
    9.0290    6.9556    0.0000 C   0  0
    8.3081    7.3676    0.0000 C   0  0
    7.5872    6.9556    0.0000 C   0  0
   21.8410   10.0168    0.0000 C   0  0
   21.1201    9.6038    0.0000 C   0  0
   20.3992   10.0168    0.0000 C   0  0
   19.6783    9.6038    0.0000 C   0  0
   18.9574   10.0168    0.0000 C   0  0
   18.2365    9.6038    0.0000 C   0  0
   17.5156   10.0168    0.0000 C   0  0
   16.7947    9.6038    0.0000 C   0  0
   16.0738   10.0168    0.0000 C   0  0
   15.3529    9.6038    0.0000 C   0  0
   14.6320   10.0168    0.0000 C   0  0
   13.9111   10.0168    0.0000 C   0  0
   13.1902    9.6038    0.0000 C   0  0
   12.4693   10.0168    0.0000 C   0  0
   11.7484    9.6038    0.0000 C   0  0
   11.0275   10.0168    0.0000 C   0  0
   10.3066    9.6038    0.0000 C   0  0
    9.5857   10.0168    0.0000 C   0  0
    8.8648    9.6038    0.0000 C   0  0
    8.1439   10.0168    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011640

> <Synonyms>
LMGL03011640

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011640

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24324

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9770    7.3675    0.0000 C   0  0
   21.2616    6.9556    0.0000 C   0  0  1  0  0  0
   20.5464    7.3675    0.0000 C   0  0
   19.8309    6.9556    0.0000 O   0  0
   19.1157    7.3675    0.0000 C   0  0
   19.1157    8.1942    0.0000 O   0  0
   20.8482    6.2403    0.0000 O   0  0
   20.1329    5.8269    0.0000 C   0  0
   20.1329    5.0000    0.0000 O   0  0
   19.4177    6.2403    0.0000 C   0  0
   18.4004    6.9556    0.0000 C   0  0
   21.9770    8.1935    0.0000 O   0  0
   22.5611    8.7777    0.0000 C   0  0
   22.5611    9.6037    0.0000 C   0  0
   23.2764    8.3646    0.0000 O   0  0
   18.6969    5.8269    0.0000 C   0  0
   17.9760    6.2403    0.0000 C   0  0
   17.2551    5.8269    0.0000 C   0  0
   16.5342    6.2403    0.0000 C   0  0
   15.8133    5.8269    0.0000 C   0  0
   15.0924    6.2403    0.0000 C   0  0
   14.3716    5.8269    0.0000 C   0  0
   13.6507    6.2403    0.0000 C   0  0
   12.9298    5.8269    0.0000 C   0  0
   12.2089    6.2403    0.0000 C   0  0
   11.4880    5.8269    0.0000 C   0  0
   10.7671    6.2403    0.0000 C   0  0
   10.0462    5.8269    0.0000 C   0  0
    9.3253    6.2403    0.0000 C   0  0
    8.6044    5.8269    0.0000 C   0  0
    7.8836    6.2403    0.0000 C   0  0
    7.1627    5.8269    0.0000 C   0  0
    6.4418    6.2403    0.0000 C   0  0
    5.7209    5.8269    0.0000 C   0  0
    5.0000    6.2403    0.0000 C   0  0
   17.6796    7.3675    0.0000 C   0  0
   16.9588    6.9556    0.0000 C   0  0
   16.2379    7.3675    0.0000 C   0  0
   15.5170    6.9556    0.0000 C   0  0
   14.7961    7.3675    0.0000 C   0  0
   14.0752    6.9556    0.0000 C   0  0
   13.3543    7.3675    0.0000 C   0  0
   12.6334    7.3675    0.0000 C   0  0
   11.9125    6.9556    0.0000 C   0  0
   11.1916    7.3675    0.0000 C   0  0
   10.4707    7.3675    0.0000 C   0  0
    9.7499    6.9556    0.0000 C   0  0
    9.0290    7.3675    0.0000 C   0  0
    8.3081    6.9556    0.0000 C   0  0
    7.5872    7.3675    0.0000 C   0  0
   21.8408   10.0167    0.0000 C   0  0
   21.1199    9.6038    0.0000 C   0  0
   20.3990   10.0167    0.0000 C   0  0
   19.6781    9.6038    0.0000 C   0  0
   18.9572   10.0167    0.0000 C   0  0
   18.2363    9.6038    0.0000 C   0  0
   17.5154   10.0167    0.0000 C   0  0
   16.7945    9.6038    0.0000 C   0  0
   16.0737   10.0167    0.0000 C   0  0
   15.3528    9.6038    0.0000 C   0  0
   14.6319   10.0167    0.0000 C   0  0
   13.9110   10.0167    0.0000 C   0  0
   13.1901    9.6038    0.0000 C   0  0
   12.4692   10.0167    0.0000 C   0  0
   11.7483    9.6038    0.0000 C   0  0
   11.0274   10.0167    0.0000 C   0  0
   10.3065    9.6038    0.0000 C   0  0
    9.5857   10.0167    0.0000 C   0  0
    8.8648    9.6038    0.0000 C   0  0
    8.1439   10.0167    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011641

> <Synonyms>
LMGL03011641

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011641

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24325

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.1950    7.3586    0.0000 C   0  0
   20.4822    6.9483    0.0000 C   0  0  1  0  0  0
   19.7697    7.3586    0.0000 C   0  0
   19.0569    6.9483    0.0000 O   0  0
   18.3444    7.3586    0.0000 C   0  0
   18.3444    8.1822    0.0000 O   0  0
   20.0704    6.2357    0.0000 O   0  0
   19.3578    5.8238    0.0000 C   0  0
   19.3578    5.0000    0.0000 O   0  0
   18.6453    6.2357    0.0000 C   0  0
   17.6319    6.9483    0.0000 C   0  0
   21.1950    8.1815    0.0000 O   0  0
   21.7768    8.7635    0.0000 C   0  0
   21.7768    9.5864    0.0000 C   0  0
   22.4895    8.3519    0.0000 O   0  0
   17.9272    5.8238    0.0000 C   0  0
   17.2090    6.2357    0.0000 C   0  0
   16.4908    5.8238    0.0000 C   0  0
   15.7727    6.2357    0.0000 C   0  0
   15.0545    5.8238    0.0000 C   0  0
   14.3363    6.2357    0.0000 C   0  0
   13.6181    5.8238    0.0000 C   0  0
   12.9000    6.2357    0.0000 C   0  0
   12.1818    5.8238    0.0000 C   0  0
   11.4636    6.2357    0.0000 C   0  0
   10.7454    5.8238    0.0000 C   0  0
   10.0272    6.2357    0.0000 C   0  0
    9.3091    5.8238    0.0000 C   0  0
    8.5909    6.2357    0.0000 C   0  0
    7.8727    5.8238    0.0000 C   0  0
    7.1545    6.2357    0.0000 C   0  0
    6.4364    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.9138    7.3586    0.0000 C   0  0
   16.1956    6.9483    0.0000 C   0  0
   15.4774    7.3586    0.0000 C   0  0
   14.7592    6.9483    0.0000 C   0  0
   14.0411    7.3586    0.0000 C   0  0
   13.3229    6.9483    0.0000 C   0  0
   12.6047    7.3586    0.0000 C   0  0
   11.8865    6.9483    0.0000 C   0  0
   11.1684    7.3586    0.0000 C   0  0
   10.4502    6.9483    0.0000 C   0  0
    9.7320    7.3586    0.0000 C   0  0
    9.0138    6.9483    0.0000 C   0  0
    8.2956    7.3586    0.0000 C   0  0
    7.5775    6.9483    0.0000 C   0  0
    6.8593    7.3586    0.0000 C   0  0
    6.1411    6.9483    0.0000 C   0  0
   21.0593    9.9978    0.0000 C   0  0
   20.3411    9.5865    0.0000 C   0  0
   19.6229    9.9978    0.0000 C   0  0
   18.9047    9.5865    0.0000 C   0  0
   18.1865    9.9978    0.0000 C   0  0
   17.4684    9.5865    0.0000 C   0  0
   16.7502    9.9978    0.0000 C   0  0
   16.0320    9.5865    0.0000 C   0  0
   15.3138    9.9978    0.0000 C   0  0
   14.5957    9.5865    0.0000 C   0  0
   13.8775    9.9978    0.0000 C   0  0
   13.1593    9.9978    0.0000 C   0  0
   12.4411    9.5865    0.0000 C   0  0
   11.7229    9.9978    0.0000 C   0  0
   11.0048    9.5865    0.0000 C   0  0
   10.2866    9.9978    0.0000 C   0  0
    9.5684    9.5865    0.0000 C   0  0
    8.8502    9.9978    0.0000 C   0  0
    8.1321    9.5865    0.0000 C   0  0
    7.4139    9.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011642

> <Synonyms>
LMGL03011642

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011642

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24326

> <Molecular_Formula>
C64H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6585    7.3863    0.0000 C   0  0
   19.9373    6.9711    0.0000 C   0  0  1  0  0  0
   19.2165    7.3863    0.0000 C   0  0
   18.4953    6.9711    0.0000 O   0  0
   17.7745    7.3863    0.0000 C   0  0
   17.7745    8.2196    0.0000 O   0  0
   19.5207    6.2502    0.0000 O   0  0
   18.7997    5.8335    0.0000 C   0  0
   18.7997    5.0000    0.0000 O   0  0
   18.0788    6.2502    0.0000 C   0  0
   17.0535    6.9711    0.0000 C   0  0
   20.6585    8.2189    0.0000 O   0  0
   21.2472    8.8076    0.0000 C   0  0
   21.2472    9.6402    0.0000 C   0  0
   21.9682    8.3912    0.0000 O   0  0
   17.3523    5.8335    0.0000 C   0  0
   16.6257    6.2502    0.0000 C   0  0
   15.8991    5.8335    0.0000 C   0  0
   15.1725    5.8335    0.0000 C   0  0
   14.4459    6.2502    0.0000 C   0  0
   13.7193    5.8335    0.0000 C   0  0
   12.9927    5.8335    0.0000 C   0  0
   12.2661    6.2502    0.0000 C   0  0
   11.5395    5.8335    0.0000 C   0  0
   10.8129    5.8335    0.0000 C   0  0
   10.0863    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2502    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3270    7.3863    0.0000 C   0  0
   15.6004    6.9711    0.0000 C   0  0
   14.8738    7.3863    0.0000 C   0  0
   14.1472    6.9711    0.0000 C   0  0
   13.4206    7.3863    0.0000 C   0  0
   12.6940    6.9711    0.0000 C   0  0
   11.9674    7.3863    0.0000 C   0  0
   11.2408    7.3863    0.0000 C   0  0
   10.5141    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    6.9711    0.0000 C   0  0
    8.3343    7.3863    0.0000 C   0  0
    7.6077    6.9711    0.0000 C   0  0
    6.8811    7.3863    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3863    0.0000 C   0  0
   20.5212   10.0565    0.0000 C   0  0
   19.7945    9.6403    0.0000 C   0  0
   19.0679   10.0565    0.0000 C   0  0
   18.3413    9.6403    0.0000 C   0  0
   17.6147   10.0565    0.0000 C   0  0
   16.8881    9.6403    0.0000 C   0  0
   16.1615   10.0565    0.0000 C   0  0
   15.4349    9.6403    0.0000 C   0  0
   14.7083   10.0565    0.0000 C   0  0
   13.9817    9.6403    0.0000 C   0  0
   13.2551   10.0565    0.0000 C   0  0
   12.5285   10.0565    0.0000 C   0  0
   11.8019    9.6403    0.0000 C   0  0
   11.0752   10.0565    0.0000 C   0  0
   10.3486    9.6403    0.0000 C   0  0
    9.6220   10.0565    0.0000 C   0  0
    8.8954    9.6403    0.0000 C   0  0
    8.1688   10.0565    0.0000 C   0  0
    7.4422    9.6403    0.0000 C   0  0
    6.7156   10.0565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011643

> <Synonyms>
LMGL03011643

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011643

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24327

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6583    7.3863    0.0000 C   0  0
   19.9371    6.9711    0.0000 C   0  0  1  0  0  0
   19.2163    7.3863    0.0000 C   0  0
   18.4952    6.9711    0.0000 O   0  0
   17.7743    7.3863    0.0000 C   0  0
   17.7743    8.2195    0.0000 O   0  0
   19.5205    6.2502    0.0000 O   0  0
   18.7995    5.8335    0.0000 C   0  0
   18.7995    5.0000    0.0000 O   0  0
   18.0787    6.2502    0.0000 C   0  0
   17.0534    6.9711    0.0000 C   0  0
   20.6583    8.2188    0.0000 O   0  0
   21.2469    8.8076    0.0000 C   0  0
   21.2469    9.6401    0.0000 C   0  0
   21.9680    8.3912    0.0000 O   0  0
   17.3522    5.8335    0.0000 C   0  0
   16.6256    6.2502    0.0000 C   0  0
   15.8990    5.8335    0.0000 C   0  0
   15.1724    5.8335    0.0000 C   0  0
   14.4458    6.2502    0.0000 C   0  0
   13.7192    5.8335    0.0000 C   0  0
   12.9926    5.8335    0.0000 C   0  0
   12.2660    6.2502    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2502    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
   16.3269    7.3863    0.0000 C   0  0
   15.6003    6.9711    0.0000 C   0  0
   14.8737    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    7.3863    0.0000 C   0  0
   10.5141    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5209   10.0564    0.0000 C   0  0
   19.7943    9.6402    0.0000 C   0  0
   19.0678   10.0564    0.0000 C   0  0
   18.3412    9.6402    0.0000 C   0  0
   17.6146   10.0564    0.0000 C   0  0
   16.8880    9.6402    0.0000 C   0  0
   16.1614   10.0564    0.0000 C   0  0
   15.4348    9.6402    0.0000 C   0  0
   14.7082   10.0564    0.0000 C   0  0
   13.9816    9.6402    0.0000 C   0  0
   13.2550   10.0564    0.0000 C   0  0
   12.5284   10.0564    0.0000 C   0  0
   11.8018    9.6402    0.0000 C   0  0
   11.0752   10.0564    0.0000 C   0  0
   10.3486    9.6402    0.0000 C   0  0
    9.6220   10.0564    0.0000 C   0  0
    8.8954    9.6402    0.0000 C   0  0
    8.1688   10.0564    0.0000 C   0  0
    7.4422    9.6402    0.0000 C   0  0
    6.7156   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011644

> <Synonyms>
LMGL03011644

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011644

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24328

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6581    7.3862    0.0000 C   0  0
   19.9369    6.9711    0.0000 C   0  0  1  0  0  0
   19.2161    7.3862    0.0000 C   0  0
   18.4950    6.9711    0.0000 O   0  0
   17.7741    7.3862    0.0000 C   0  0
   17.7741    8.2195    0.0000 O   0  0
   19.5203    6.2501    0.0000 O   0  0
   18.7993    5.8335    0.0000 C   0  0
   18.7993    5.0000    0.0000 O   0  0
   18.0785    6.2501    0.0000 C   0  0
   17.0532    6.9711    0.0000 C   0  0
   20.6581    8.2188    0.0000 O   0  0
   21.2467    8.8075    0.0000 C   0  0
   21.2467    9.6401    0.0000 C   0  0
   21.9678    8.3912    0.0000 O   0  0
   17.3520    5.8335    0.0000 C   0  0
   16.6254    6.2501    0.0000 C   0  0
   15.8988    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    6.2501    0.0000 C   0  0
   12.2659    5.8335    0.0000 C   0  0
   11.5393    6.2501    0.0000 C   0  0
   10.8127    6.2501    0.0000 C   0  0
   10.0861    5.8335    0.0000 C   0  0
    9.3595    6.2501    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3267    7.3862    0.0000 C   0  0
   15.6001    6.9711    0.0000 C   0  0
   14.8735    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4204    7.3862    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8811    7.3862    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3862    0.0000 C   0  0
   20.5207   10.0564    0.0000 C   0  0
   19.7942    9.6402    0.0000 C   0  0
   19.0676   10.0564    0.0000 C   0  0
   18.3410    9.6402    0.0000 C   0  0
   17.6144   10.0564    0.0000 C   0  0
   16.8878    9.6402    0.0000 C   0  0
   16.1612   10.0564    0.0000 C   0  0
   15.4346    9.6402    0.0000 C   0  0
   14.7080   10.0564    0.0000 C   0  0
   13.9814    9.6402    0.0000 C   0  0
   13.2549   10.0564    0.0000 C   0  0
   12.5283   10.0564    0.0000 C   0  0
   11.8017    9.6402    0.0000 C   0  0
   11.0751   10.0564    0.0000 C   0  0
   10.3485    9.6402    0.0000 C   0  0
    9.6219   10.0564    0.0000 C   0  0
    8.8953    9.6402    0.0000 C   0  0
    8.1687   10.0564    0.0000 C   0  0
    7.4421    9.6402    0.0000 C   0  0
    6.7156   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011645

> <Synonyms>
LMGL03011645

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011645

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24329

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8324    7.3676    0.0000 C   0  0
   20.1169    6.9557    0.0000 C   0  0  1  0  0  0
   19.4017    7.3676    0.0000 C   0  0
   18.6862    6.9557    0.0000 O   0  0
   17.9710    7.3676    0.0000 C   0  0
   17.9710    8.1944    0.0000 O   0  0
   19.7035    6.2404    0.0000 O   0  0
   18.9882    5.8270    0.0000 C   0  0
   18.9882    5.0000    0.0000 O   0  0
   18.2730    6.2404    0.0000 C   0  0
   17.2557    6.9557    0.0000 C   0  0
   20.8324    8.1937    0.0000 O   0  0
   21.4165    8.7779    0.0000 C   0  0
   21.4165    9.6039    0.0000 C   0  0
   22.1319    8.3647    0.0000 O   0  0
   17.5521    5.8270    0.0000 C   0  0
   16.8312    6.2404    0.0000 C   0  0
   16.1103    5.8270    0.0000 C   0  0
   15.3894    6.2404    0.0000 C   0  0
   14.6684    5.8270    0.0000 C   0  0
   13.9475    6.2404    0.0000 C   0  0
   13.2266    5.8270    0.0000 C   0  0
   12.5056    6.2404    0.0000 C   0  0
   11.7847    5.8270    0.0000 C   0  0
   11.0638    5.8270    0.0000 C   0  0
   10.3429    6.2404    0.0000 C   0  0
    9.6219    5.8270    0.0000 C   0  0
    8.9010    5.8270    0.0000 C   0  0
    8.1801    6.2404    0.0000 C   0  0
    7.4592    5.8270    0.0000 C   0  0
    6.7382    6.2404    0.0000 C   0  0
    6.0173    5.8270    0.0000 C   0  0
    5.2964    6.2404    0.0000 C   0  0
   16.5348    7.3676    0.0000 C   0  0
   15.8139    6.9557    0.0000 C   0  0
   15.0930    7.3676    0.0000 C   0  0
   14.3720    6.9557    0.0000 C   0  0
   13.6511    7.3676    0.0000 C   0  0
   12.9302    6.9557    0.0000 C   0  0
   12.2093    7.3676    0.0000 C   0  0
   11.4883    6.9557    0.0000 C   0  0
   10.7674    7.3676    0.0000 C   0  0
   10.0465    6.9557    0.0000 C   0  0
    9.3256    7.3676    0.0000 C   0  0
    8.6046    6.9557    0.0000 C   0  0
    7.8837    7.3676    0.0000 C   0  0
    7.1628    6.9557    0.0000 C   0  0
    6.4419    7.3676    0.0000 C   0  0
    5.7209    6.9557    0.0000 C   0  0
    5.0000    7.3676    0.0000 C   0  0
   20.6962   10.0169    0.0000 C   0  0
   19.9752    9.6040    0.0000 C   0  0
   19.2543   10.0169    0.0000 C   0  0
   18.5334    9.6040    0.0000 C   0  0
   17.8125   10.0169    0.0000 C   0  0
   17.0915    9.6040    0.0000 C   0  0
   16.3706   10.0169    0.0000 C   0  0
   15.6497    9.6040    0.0000 C   0  0
   14.9288   10.0169    0.0000 C   0  0
   14.2078    9.6040    0.0000 C   0  0
   13.4869   10.0169    0.0000 C   0  0
   12.7660   10.0169    0.0000 C   0  0
   12.0451    9.6040    0.0000 C   0  0
   11.3241   10.0169    0.0000 C   0  0
   10.6032    9.6040    0.0000 C   0  0
    9.8823   10.0169    0.0000 C   0  0
    9.1613    9.6040    0.0000 C   0  0
    8.4404   10.0169    0.0000 C   0  0
    7.7195    9.6040    0.0000 C   0  0
    6.9986   10.0169    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011646

> <Synonyms>
LMGL03011646

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011646

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24330

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5208    7.3630    0.0000 C   0  0
   20.8067    6.9519    0.0000 C   0  0  1  0  0  0
   20.0929    7.3630    0.0000 C   0  0
   19.3788    6.9519    0.0000 O   0  0
   18.6650    7.3630    0.0000 C   0  0
   18.6650    8.1881    0.0000 O   0  0
   20.3941    6.2380    0.0000 O   0  0
   19.6802    5.8253    0.0000 C   0  0
   19.6802    5.0000    0.0000 O   0  0
   18.9664    6.2380    0.0000 C   0  0
   17.9511    6.9519    0.0000 C   0  0
   21.5208    8.1874    0.0000 O   0  0
   22.1037    8.7704    0.0000 C   0  0
   22.1037    9.5949    0.0000 C   0  0
   22.8177    8.3581    0.0000 O   0  0
   18.2470    5.8253    0.0000 C   0  0
   17.5274    6.2380    0.0000 C   0  0
   16.8079    5.8253    0.0000 C   0  0
   16.0884    6.2380    0.0000 C   0  0
   15.3689    5.8253    0.0000 C   0  0
   14.6494    6.2380    0.0000 C   0  0
   13.9299    5.8253    0.0000 C   0  0
   13.2104    6.2380    0.0000 C   0  0
   12.4909    5.8253    0.0000 C   0  0
   11.7714    5.8253    0.0000 C   0  0
   11.0519    6.2380    0.0000 C   0  0
   10.3324    5.8253    0.0000 C   0  0
    9.6128    6.2380    0.0000 C   0  0
    8.8933    5.8253    0.0000 C   0  0
    8.1738    6.2380    0.0000 C   0  0
    7.4543    5.8253    0.0000 C   0  0
    6.7348    6.2380    0.0000 C   0  0
    6.0153    5.8253    0.0000 C   0  0
   17.2316    7.3630    0.0000 C   0  0
   16.5121    6.9519    0.0000 C   0  0
   15.7926    7.3630    0.0000 C   0  0
   15.0731    6.9519    0.0000 C   0  0
   14.3536    7.3630    0.0000 C   0  0
   13.6341    6.9519    0.0000 C   0  0
   12.9146    7.3630    0.0000 C   0  0
   12.1951    6.9519    0.0000 C   0  0
   11.4756    7.3630    0.0000 C   0  0
   10.7561    6.9519    0.0000 C   0  0
   10.0366    7.3630    0.0000 C   0  0
    9.3171    6.9519    0.0000 C   0  0
    8.5975    7.3630    0.0000 C   0  0
    7.8780    6.9519    0.0000 C   0  0
    7.1585    7.3630    0.0000 C   0  0
    6.4390    6.9519    0.0000 C   0  0
    5.7195    7.3630    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
   21.3848   10.0071    0.0000 C   0  0
   20.6653    9.5950    0.0000 C   0  0
   19.9458   10.0071    0.0000 C   0  0
   19.2263    9.5950    0.0000 C   0  0
   18.5068   10.0071    0.0000 C   0  0
   17.7873    9.5950    0.0000 C   0  0
   17.0678   10.0071    0.0000 C   0  0
   16.3482    9.5950    0.0000 C   0  0
   15.6287   10.0071    0.0000 C   0  0
   14.9092    9.5950    0.0000 C   0  0
   14.1897   10.0071    0.0000 C   0  0
   13.4702   10.0071    0.0000 C   0  0
   12.7507    9.5950    0.0000 C   0  0
   12.0312   10.0071    0.0000 C   0  0
   11.3117    9.5950    0.0000 C   0  0
   10.5922   10.0071    0.0000 C   0  0
    9.8727    9.5950    0.0000 C   0  0
    9.1532   10.0071    0.0000 C   0  0
    8.4337    9.5950    0.0000 C   0  0
    7.7141   10.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011647

> <Synonyms>
LMGL03011647

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011647

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24331

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1111    7.3862    0.0000 C   0  0
   21.3900    6.9711    0.0000 C   0  0  1  0  0  0
   20.6692    7.3862    0.0000 C   0  0
   19.9480    6.9711    0.0000 O   0  0
   19.2272    7.3862    0.0000 C   0  0
   19.2272    8.2195    0.0000 O   0  0
   20.9733    6.2501    0.0000 O   0  0
   20.2524    5.8335    0.0000 C   0  0
   20.2524    5.0000    0.0000 O   0  0
   19.5315    6.2501    0.0000 C   0  0
   18.5063    6.9711    0.0000 C   0  0
   22.1111    8.2188    0.0000 O   0  0
   22.6997    8.8075    0.0000 C   0  0
   22.6997    9.6400    0.0000 C   0  0
   23.4208    8.3911    0.0000 O   0  0
   18.8051    5.8335    0.0000 C   0  0
   18.0785    6.2501    0.0000 C   0  0
   17.3519    5.8335    0.0000 C   0  0
   16.6253    6.2501    0.0000 C   0  0
   15.8987    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4456    5.8335    0.0000 C   0  0
   13.7190    6.2501    0.0000 C   0  0
   12.9924    6.2501    0.0000 C   0  0
   12.2658    5.8335    0.0000 C   0  0
   11.5392    6.2501    0.0000 C   0  0
   10.8127    6.2501    0.0000 C   0  0
   10.0861    5.8335    0.0000 C   0  0
    9.3595    6.2501    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9063    5.8335    0.0000 C   0  0
    7.1797    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   17.7798    7.3862    0.0000 C   0  0
   17.0532    6.9711    0.0000 C   0  0
   16.3266    7.3862    0.0000 C   0  0
   15.6000    6.9711    0.0000 C   0  0
   14.8734    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4203    7.3862    0.0000 C   0  0
   12.6937    7.3862    0.0000 C   0  0
   11.9671    6.9711    0.0000 C   0  0
   11.2405    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    6.9711    0.0000 C   0  0
    8.3342    7.3862    0.0000 C   0  0
   21.9738   10.0563    0.0000 C   0  0
   21.2472    9.6401    0.0000 C   0  0
   20.5206   10.0563    0.0000 C   0  0
   19.7940    9.6401    0.0000 C   0  0
   19.0674   10.0563    0.0000 C   0  0
   18.3409    9.6401    0.0000 C   0  0
   17.6143   10.0563    0.0000 C   0  0
   16.8877    9.6401    0.0000 C   0  0
   16.1611    9.6401    0.0000 C   0  0
   15.4345   10.0563    0.0000 C   0  0
   14.7079    9.6401    0.0000 C   0  0
   13.9814    9.6401    0.0000 C   0  0
   13.2548   10.0563    0.0000 C   0  0
   12.5282    9.6401    0.0000 C   0  0
   11.8016    9.6401    0.0000 C   0  0
   11.0750   10.0563    0.0000 C   0  0
   10.3485    9.6401    0.0000 C   0  0
    9.6219   10.0563    0.0000 C   0  0
    8.8953    9.6401    0.0000 C   0  0
    8.1687   10.0563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011648

> <Synonyms>
LMGL03011648

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011648

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24332

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0098    7.3721    0.0000 C   0  0
   21.2929    6.9594    0.0000 C   0  0  1  0  0  0
   20.5763    7.3721    0.0000 C   0  0
   19.8595    6.9594    0.0000 O   0  0
   19.1429    7.3721    0.0000 C   0  0
   19.1429    8.2004    0.0000 O   0  0
   20.8787    6.2427    0.0000 O   0  0
   20.1620    5.8285    0.0000 C   0  0
   20.1620    5.0000    0.0000 O   0  0
   19.4455    6.2427    0.0000 C   0  0
   18.4263    6.9594    0.0000 C   0  0
   22.0098    8.1997    0.0000 O   0  0
   22.5949    8.7849    0.0000 C   0  0
   22.5949    9.6126    0.0000 C   0  0
   23.3117    8.3710    0.0000 O   0  0
   18.7233    5.8285    0.0000 C   0  0
   18.0010    6.2427    0.0000 C   0  0
   17.2787    5.8285    0.0000 C   0  0
   16.5565    6.2427    0.0000 C   0  0
   15.8342    5.8285    0.0000 C   0  0
   15.1119    6.2427    0.0000 C   0  0
   14.3896    5.8285    0.0000 C   0  0
   13.6673    6.2427    0.0000 C   0  0
   12.9451    5.8285    0.0000 C   0  0
   12.2228    6.2427    0.0000 C   0  0
   11.5005    5.8285    0.0000 C   0  0
   10.7782    5.8285    0.0000 C   0  0
   10.0560    6.2427    0.0000 C   0  0
    9.3337    5.8285    0.0000 C   0  0
    8.6114    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1668    6.2427    0.0000 C   0  0
    6.4446    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   17.7041    7.3721    0.0000 C   0  0
   16.9818    6.9594    0.0000 C   0  0
   16.2595    7.3721    0.0000 C   0  0
   15.5372    6.9594    0.0000 C   0  0
   14.8150    7.3721    0.0000 C   0  0
   14.0927    6.9594    0.0000 C   0  0
   13.3704    7.3721    0.0000 C   0  0
   12.6481    6.9594    0.0000 C   0  0
   11.9259    7.3721    0.0000 C   0  0
   11.2036    6.9594    0.0000 C   0  0
   10.4813    7.3721    0.0000 C   0  0
    9.7590    6.9594    0.0000 C   0  0
    9.0367    7.3721    0.0000 C   0  0
    8.3145    6.9594    0.0000 C   0  0
    7.5922    7.3721    0.0000 C   0  0
   21.8732   10.0264    0.0000 C   0  0
   21.1510    9.6127    0.0000 C   0  0
   20.4287   10.0264    0.0000 C   0  0
   19.7064    9.6127    0.0000 C   0  0
   18.9841   10.0264    0.0000 C   0  0
   18.2618    9.6127    0.0000 C   0  0
   17.5396   10.0264    0.0000 C   0  0
   16.8173    9.6127    0.0000 C   0  0
   16.0950    9.6127    0.0000 C   0  0
   15.3727   10.0264    0.0000 C   0  0
   14.6505    9.6127    0.0000 C   0  0
   13.9282    9.6127    0.0000 C   0  0
   13.2059   10.0264    0.0000 C   0  0
   12.4836    9.6127    0.0000 C   0  0
   11.7613    9.6127    0.0000 C   0  0
   11.0391   10.0264    0.0000 C   0  0
   10.3168    9.6127    0.0000 C   0  0
    9.5945   10.0264    0.0000 C   0  0
    8.8722    9.6127    0.0000 C   0  0
    8.1499   10.0264    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011649

> <Synonyms>
LMGL03011649

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011649

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24333

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0096    7.3721    0.0000 C   0  0
   21.2927    6.9594    0.0000 C   0  0  1  0  0  0
   20.5761    7.3721    0.0000 C   0  0
   19.8593    6.9594    0.0000 O   0  0
   19.1427    7.3721    0.0000 C   0  0
   19.1427    8.2004    0.0000 O   0  0
   20.8785    6.2427    0.0000 O   0  0
   20.1618    5.8285    0.0000 C   0  0
   20.1618    5.0000    0.0000 O   0  0
   19.4453    6.2427    0.0000 C   0  0
   18.4261    6.9594    0.0000 C   0  0
   22.0096    8.1997    0.0000 O   0  0
   22.5947    8.7849    0.0000 C   0  0
   22.5947    9.6125    0.0000 C   0  0
   23.3114    8.3710    0.0000 O   0  0
   18.7231    5.8285    0.0000 C   0  0
   18.0009    6.2427    0.0000 C   0  0
   17.2786    5.8285    0.0000 C   0  0
   16.5563    6.2427    0.0000 C   0  0
   15.8340    5.8285    0.0000 C   0  0
   15.1118    6.2427    0.0000 C   0  0
   14.3895    5.8285    0.0000 C   0  0
   13.6672    6.2427    0.0000 C   0  0
   12.9450    5.8285    0.0000 C   0  0
   12.2227    6.2427    0.0000 C   0  0
   11.5004    5.8285    0.0000 C   0  0
   10.7782    6.2427    0.0000 C   0  0
   10.0559    5.8285    0.0000 C   0  0
    9.3336    6.2427    0.0000 C   0  0
    8.6113    5.8285    0.0000 C   0  0
    7.8891    6.2427    0.0000 C   0  0
    7.1668    5.8285    0.0000 C   0  0
    6.4445    6.2427    0.0000 C   0  0
    5.7223    5.8285    0.0000 C   0  0
    5.0000    6.2427    0.0000 C   0  0
   17.7039    7.3721    0.0000 C   0  0
   16.9817    6.9594    0.0000 C   0  0
   16.2594    7.3721    0.0000 C   0  0
   15.5371    6.9594    0.0000 C   0  0
   14.8148    7.3721    0.0000 C   0  0
   14.0926    6.9594    0.0000 C   0  0
   13.3703    7.3721    0.0000 C   0  0
   12.6480    7.3721    0.0000 C   0  0
   11.9258    6.9594    0.0000 C   0  0
   11.2035    7.3721    0.0000 C   0  0
   10.4812    6.9594    0.0000 C   0  0
    9.7590    7.3721    0.0000 C   0  0
    9.0367    6.9594    0.0000 C   0  0
    8.3144    7.3721    0.0000 C   0  0
    7.5921    6.9594    0.0000 C   0  0
   21.8730   10.0263    0.0000 C   0  0
   21.1508    9.6126    0.0000 C   0  0
   20.4285   10.0263    0.0000 C   0  0
   19.7062    9.6126    0.0000 C   0  0
   18.9839   10.0263    0.0000 C   0  0
   18.2617    9.6126    0.0000 C   0  0
   17.5394   10.0263    0.0000 C   0  0
   16.8171    9.6126    0.0000 C   0  0
   16.0949    9.6126    0.0000 C   0  0
   15.3726   10.0263    0.0000 C   0  0
   14.6503    9.6126    0.0000 C   0  0
   13.9281    9.6126    0.0000 C   0  0
   13.2058   10.0263    0.0000 C   0  0
   12.4835    9.6126    0.0000 C   0  0
   11.7612    9.6126    0.0000 C   0  0
   11.0390   10.0263    0.0000 C   0  0
   10.3167    9.6126    0.0000 C   0  0
    9.5944   10.0263    0.0000 C   0  0
    8.8722    9.6126    0.0000 C   0  0
    8.1499   10.0263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011650

> <Synonyms>
LMGL03011650

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011650

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24334

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3209    7.3769    0.0000 C   0  0
   20.6026    6.9634    0.0000 C   0  0  1  0  0  0
   19.8845    7.3769    0.0000 C   0  0
   19.1662    6.9634    0.0000 O   0  0
   18.4482    7.3769    0.0000 C   0  0
   18.4482    8.2070    0.0000 O   0  0
   20.1875    6.2453    0.0000 O   0  0
   19.4694    5.8302    0.0000 C   0  0
   19.4694    5.0000    0.0000 O   0  0
   18.7513    6.2453    0.0000 C   0  0
   17.7300    6.9634    0.0000 C   0  0
   21.3209    8.2063    0.0000 O   0  0
   21.9072    8.7927    0.0000 C   0  0
   21.9072    9.6220    0.0000 C   0  0
   22.6255    8.3779    0.0000 O   0  0
   18.0277    5.8302    0.0000 C   0  0
   17.3039    6.2453    0.0000 C   0  0
   16.5802    5.8302    0.0000 C   0  0
   15.8564    6.2453    0.0000 C   0  0
   15.1326    5.8302    0.0000 C   0  0
   14.4089    6.2453    0.0000 C   0  0
   13.6851    5.8302    0.0000 C   0  0
   12.9614    6.2453    0.0000 C   0  0
   12.2376    5.8302    0.0000 C   0  0
   11.5138    6.2453    0.0000 C   0  0
   10.7901    5.8302    0.0000 C   0  0
   10.0663    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    6.2453    0.0000 C   0  0
    7.8950    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   17.0064    7.3769    0.0000 C   0  0
   16.2826    6.9634    0.0000 C   0  0
   15.5589    7.3769    0.0000 C   0  0
   14.8351    6.9634    0.0000 C   0  0
   14.1113    7.3769    0.0000 C   0  0
   13.3876    6.9634    0.0000 C   0  0
   12.6638    7.3769    0.0000 C   0  0
   11.9401    7.3769    0.0000 C   0  0
   11.2163    6.9634    0.0000 C   0  0
   10.4925    7.3769    0.0000 C   0  0
    9.7688    7.3769    0.0000 C   0  0
    9.0450    6.9634    0.0000 C   0  0
    8.3213    7.3769    0.0000 C   0  0
    7.5975    6.9634    0.0000 C   0  0
    6.8737    7.3769    0.0000 C   0  0
   21.1841   10.0367    0.0000 C   0  0
   20.4603    9.6221    0.0000 C   0  0
   19.7366   10.0367    0.0000 C   0  0
   19.0128    9.6221    0.0000 C   0  0
   18.2890   10.0367    0.0000 C   0  0
   17.5653    9.6221    0.0000 C   0  0
   16.8415   10.0367    0.0000 C   0  0
   16.1178    9.6221    0.0000 C   0  0
   15.3940    9.6221    0.0000 C   0  0
   14.6702   10.0367    0.0000 C   0  0
   13.9465    9.6221    0.0000 C   0  0
   13.2227    9.6221    0.0000 C   0  0
   12.4990   10.0367    0.0000 C   0  0
   11.7752    9.6221    0.0000 C   0  0
   11.0514    9.6221    0.0000 C   0  0
   10.3277   10.0367    0.0000 C   0  0
    9.6039    9.6221    0.0000 C   0  0
    8.8802   10.0367    0.0000 C   0  0
    8.1564    9.6221    0.0000 C   0  0
    7.4326   10.0367    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011651

> <Synonyms>
LMGL03011651

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011651

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24335

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6892    7.3910    0.0000 C   0  0
   19.9666    6.9750    0.0000 C   0  0  1  0  0  0
   19.2443    7.3910    0.0000 C   0  0
   18.5218    6.9750    0.0000 O   0  0
   17.7995    7.3910    0.0000 C   0  0
   17.7995    8.2259    0.0000 O   0  0
   19.5491    6.2526    0.0000 O   0  0
   18.8267    5.8351    0.0000 C   0  0
   18.8267    5.0000    0.0000 O   0  0
   18.1045    6.2526    0.0000 C   0  0
   17.0771    6.9750    0.0000 C   0  0
   20.6892    8.2252    0.0000 O   0  0
   21.2790    8.8151    0.0000 C   0  0
   21.2790    9.6493    0.0000 C   0  0
   22.0014    8.3979    0.0000 O   0  0
   17.3765    5.8351    0.0000 C   0  0
   16.6485    6.2526    0.0000 C   0  0
   15.9205    5.8351    0.0000 C   0  0
   15.1924    5.8351    0.0000 C   0  0
   14.4644    6.2526    0.0000 C   0  0
   13.7364    5.8351    0.0000 C   0  0
   13.0083    5.8351    0.0000 C   0  0
   12.2803    6.2526    0.0000 C   0  0
   11.5523    5.8351    0.0000 C   0  0
   10.8242    5.8351    0.0000 C   0  0
   10.0962    6.2526    0.0000 C   0  0
    9.3682    5.8351    0.0000 C   0  0
    8.6402    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4561    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3492    7.3910    0.0000 C   0  0
   15.6212    6.9750    0.0000 C   0  0
   14.8931    7.3910    0.0000 C   0  0
   14.1651    6.9750    0.0000 C   0  0
   13.4371    7.3910    0.0000 C   0  0
   12.7090    6.9750    0.0000 C   0  0
   11.9810    7.3910    0.0000 C   0  0
   11.2530    6.9750    0.0000 C   0  0
   10.5249    7.3910    0.0000 C   0  0
    9.7969    6.9750    0.0000 C   0  0
    9.0689    7.3910    0.0000 C   0  0
    8.3409    6.9750    0.0000 C   0  0
    7.6128    7.3910    0.0000 C   0  0
    6.8848    6.9750    0.0000 C   0  0
    6.1568    7.3910    0.0000 C   0  0
    5.4287    6.9750    0.0000 C   0  0
   20.5515   10.0664    0.0000 C   0  0
   19.8235    9.6494    0.0000 C   0  0
   19.0955   10.0664    0.0000 C   0  0
   18.3675    9.6494    0.0000 C   0  0
   17.6394   10.0664    0.0000 C   0  0
   16.9114    9.6494    0.0000 C   0  0
   16.1834   10.0664    0.0000 C   0  0
   15.4553    9.6494    0.0000 C   0  0
   14.7273    9.6494    0.0000 C   0  0
   13.9993   10.0664    0.0000 C   0  0
   13.2712    9.6494    0.0000 C   0  0
   12.5432    9.6494    0.0000 C   0  0
   11.8152   10.0664    0.0000 C   0  0
   11.0871    9.6494    0.0000 C   0  0
   10.3591    9.6494    0.0000 C   0  0
    9.6311   10.0664    0.0000 C   0  0
    8.9031    9.6494    0.0000 C   0  0
    8.1750   10.0664    0.0000 C   0  0
    7.4470    9.6494    0.0000 C   0  0
    6.7190   10.0664    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011652

> <Synonyms>
LMGL03011652

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011652

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24336

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6890    7.3909    0.0000 C   0  0
   19.9664    6.9750    0.0000 C   0  0  1  0  0  0
   19.2441    7.3909    0.0000 C   0  0
   18.5216    6.9750    0.0000 O   0  0
   17.7993    7.3909    0.0000 C   0  0
   17.7993    8.2258    0.0000 O   0  0
   19.5489    6.2526    0.0000 O   0  0
   18.8265    5.8351    0.0000 C   0  0
   18.8265    5.0000    0.0000 O   0  0
   18.1043    6.2526    0.0000 C   0  0
   17.0770    6.9750    0.0000 C   0  0
   20.6890    8.2251    0.0000 O   0  0
   21.2788    8.8150    0.0000 C   0  0
   21.2788    9.6492    0.0000 C   0  0
   22.0012    8.3978    0.0000 O   0  0
   17.3764    5.8351    0.0000 C   0  0
   16.6483    6.2526    0.0000 C   0  0
   15.9203    5.8351    0.0000 C   0  0
   15.1923    5.8351    0.0000 C   0  0
   14.4643    6.2526    0.0000 C   0  0
   13.7363    5.8351    0.0000 C   0  0
   13.0082    5.8351    0.0000 C   0  0
   12.2802    6.2526    0.0000 C   0  0
   11.5522    5.8351    0.0000 C   0  0
   10.8242    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3490    7.3909    0.0000 C   0  0
   15.6210    6.9750    0.0000 C   0  0
   14.8930    7.3909    0.0000 C   0  0
   14.1650    6.9750    0.0000 C   0  0
   13.4370    7.3909    0.0000 C   0  0
   12.7089    6.9750    0.0000 C   0  0
   11.9809    7.3909    0.0000 C   0  0
   11.2529    7.3909    0.0000 C   0  0
   10.5249    6.9750    0.0000 C   0  0
    9.7969    7.3909    0.0000 C   0  0
    9.0688    6.9750    0.0000 C   0  0
    8.3408    7.3909    0.0000 C   0  0
    7.6128    6.9750    0.0000 C   0  0
    6.8848    7.3909    0.0000 C   0  0
    6.1567    6.9750    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5513   10.0663    0.0000 C   0  0
   19.8233    9.6493    0.0000 C   0  0
   19.0953   10.0663    0.0000 C   0  0
   18.3673    9.6493    0.0000 C   0  0
   17.6393   10.0663    0.0000 C   0  0
   16.9112    9.6493    0.0000 C   0  0
   16.1832   10.0663    0.0000 C   0  0
   15.4552    9.6493    0.0000 C   0  0
   14.7272    9.6493    0.0000 C   0  0
   13.9991   10.0663    0.0000 C   0  0
   13.2711    9.6493    0.0000 C   0  0
   12.5431    9.6493    0.0000 C   0  0
   11.8151   10.0663    0.0000 C   0  0
   11.0871    9.6493    0.0000 C   0  0
   10.3590    9.6493    0.0000 C   0  0
    9.6310   10.0663    0.0000 C   0  0
    8.9030    9.6493    0.0000 C   0  0
    8.1750   10.0663    0.0000 C   0  0
    7.4470    9.6493    0.0000 C   0  0
    6.7189   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011653

> <Synonyms>
LMGL03011653

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011653

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24337

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6887    7.3909    0.0000 C   0  0
   19.9662    6.9749    0.0000 C   0  0  1  0  0  0
   19.2439    7.3909    0.0000 C   0  0
   18.5214    6.9749    0.0000 O   0  0
   17.7991    7.3909    0.0000 C   0  0
   17.7991    8.2258    0.0000 O   0  0
   19.5487    6.2526    0.0000 O   0  0
   18.8264    5.8351    0.0000 C   0  0
   18.8264    5.0000    0.0000 O   0  0
   18.1041    6.2526    0.0000 C   0  0
   17.0768    6.9749    0.0000 C   0  0
   20.6887    8.2251    0.0000 O   0  0
   21.2785    8.8150    0.0000 C   0  0
   21.2785    9.6492    0.0000 C   0  0
   22.0010    8.3978    0.0000 O   0  0
   17.3762    5.8351    0.0000 C   0  0
   16.6482    6.2526    0.0000 C   0  0
   15.9202    5.8351    0.0000 C   0  0
   15.1922    6.2526    0.0000 C   0  0
   14.4641    5.8351    0.0000 C   0  0
   13.7361    6.2526    0.0000 C   0  0
   13.0081    6.2526    0.0000 C   0  0
   12.2801    5.8351    0.0000 C   0  0
   11.5521    6.2526    0.0000 C   0  0
   10.8241    6.2526    0.0000 C   0  0
   10.0961    5.8351    0.0000 C   0  0
    9.3681    6.2526    0.0000 C   0  0
    8.6401    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3489    7.3909    0.0000 C   0  0
   15.6209    6.9749    0.0000 C   0  0
   14.8929    7.3909    0.0000 C   0  0
   14.1649    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3408    6.9749    0.0000 C   0  0
    7.6128    7.3909    0.0000 C   0  0
    6.8847    6.9749    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9749    0.0000 C   0  0
   20.5511   10.0663    0.0000 C   0  0
   19.8231    9.6493    0.0000 C   0  0
   19.0951   10.0663    0.0000 C   0  0
   18.3671    9.6493    0.0000 C   0  0
   17.6391   10.0663    0.0000 C   0  0
   16.9111    9.6493    0.0000 C   0  0
   16.1831   10.0663    0.0000 C   0  0
   15.4551    9.6493    0.0000 C   0  0
   14.7270    9.6493    0.0000 C   0  0
   13.9990   10.0663    0.0000 C   0  0
   13.2710    9.6493    0.0000 C   0  0
   12.5430    9.6493    0.0000 C   0  0
   11.8150   10.0663    0.0000 C   0  0
   11.0870    9.6493    0.0000 C   0  0
   10.3590    9.6493    0.0000 C   0  0
    9.6310   10.0663    0.0000 C   0  0
    8.9030    9.6493    0.0000 C   0  0
    8.1749   10.0663    0.0000 C   0  0
    7.4469    9.6493    0.0000 C   0  0
    6.7189   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011654

> <Synonyms>
LMGL03011654

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011654

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24338

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6885    7.3909    0.0000 C   0  0
   19.9660    6.9749    0.0000 C   0  0  1  0  0  0
   19.2438    7.3909    0.0000 C   0  0
   18.5212    6.9749    0.0000 O   0  0
   17.7990    7.3909    0.0000 C   0  0
   17.7990    8.2258    0.0000 O   0  0
   19.5485    6.2526    0.0000 O   0  0
   18.8262    5.8351    0.0000 C   0  0
   18.8262    5.0000    0.0000 O   0  0
   18.1039    6.2526    0.0000 C   0  0
   17.0766    6.9749    0.0000 C   0  0
   20.6885    8.2250    0.0000 O   0  0
   21.2783    8.8149    0.0000 C   0  0
   21.2783    9.6491    0.0000 C   0  0
   22.0008    8.3977    0.0000 O   0  0
   17.3760    5.8351    0.0000 C   0  0
   16.6480    6.2526    0.0000 C   0  0
   15.9200    5.8351    0.0000 C   0  0
   15.1920    6.2526    0.0000 C   0  0
   14.4640    5.8351    0.0000 C   0  0
   13.7360    6.2526    0.0000 C   0  0
   13.0080    5.8351    0.0000 C   0  0
   12.2800    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    5.8351    0.0000 C   0  0
   10.0960    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3487    7.3909    0.0000 C   0  0
   15.6207    6.9749    0.0000 C   0  0
   14.8927    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    6.9749    0.0000 C   0  0
   11.9807    7.3909    0.0000 C   0  0
   11.2527    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5509   10.0662    0.0000 C   0  0
   19.8229    9.6492    0.0000 C   0  0
   19.0949   10.0662    0.0000 C   0  0
   18.3669    9.6492    0.0000 C   0  0
   17.6389   10.0662    0.0000 C   0  0
   16.9109    9.6492    0.0000 C   0  0
   16.1829   10.0662    0.0000 C   0  0
   15.4549    9.6492    0.0000 C   0  0
   14.7269    9.6492    0.0000 C   0  0
   13.9989   10.0662    0.0000 C   0  0
   13.2709    9.6492    0.0000 C   0  0
   12.5429    9.6492    0.0000 C   0  0
   11.8149   10.0662    0.0000 C   0  0
   11.0869    9.6492    0.0000 C   0  0
   10.3589    9.6492    0.0000 C   0  0
    9.6309   10.0662    0.0000 C   0  0
    8.9029    9.6492    0.0000 C   0  0
    8.1749   10.0662    0.0000 C   0  0
    7.4469    9.6492    0.0000 C   0  0
    6.7189   10.0662    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011655

> <Synonyms>
LMGL03011655

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011655

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24339

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8626    7.3721    0.0000 C   0  0
   20.1457    6.9594    0.0000 C   0  0  1  0  0  0
   19.4291    7.3721    0.0000 C   0  0
   18.7122    6.9594    0.0000 O   0  0
   17.9956    7.3721    0.0000 C   0  0
   17.9956    8.2005    0.0000 O   0  0
   19.7315    6.2428    0.0000 O   0  0
   19.0148    5.8285    0.0000 C   0  0
   19.0148    5.0000    0.0000 O   0  0
   18.2982    6.2428    0.0000 C   0  0
   17.2790    6.9594    0.0000 C   0  0
   20.8626    8.1998    0.0000 O   0  0
   21.4477    8.7850    0.0000 C   0  0
   21.4477    9.6127    0.0000 C   0  0
   22.1645    8.3711    0.0000 O   0  0
   17.5760    5.8285    0.0000 C   0  0
   16.8537    6.2428    0.0000 C   0  0
   16.1314    5.8285    0.0000 C   0  0
   15.4091    6.2428    0.0000 C   0  0
   14.6868    5.8285    0.0000 C   0  0
   13.9645    6.2428    0.0000 C   0  0
   13.2422    5.8285    0.0000 C   0  0
   12.5199    6.2428    0.0000 C   0  0
   11.7976    5.8285    0.0000 C   0  0
   11.0753    5.8285    0.0000 C   0  0
   10.3530    6.2428    0.0000 C   0  0
    9.6307    5.8285    0.0000 C   0  0
    8.9084    6.2428    0.0000 C   0  0
    8.1861    5.8285    0.0000 C   0  0
    7.4638    6.2428    0.0000 C   0  0
    6.7415    5.8285    0.0000 C   0  0
    6.0192    6.2428    0.0000 C   0  0
    5.2969    5.8285    0.0000 C   0  0
   16.5568    7.3721    0.0000 C   0  0
   15.8345    6.9594    0.0000 C   0  0
   15.1122    7.3721    0.0000 C   0  0
   14.3899    6.9594    0.0000 C   0  0
   13.6676    7.3721    0.0000 C   0  0
   12.9453    6.9594    0.0000 C   0  0
   12.2230    7.3721    0.0000 C   0  0
   11.5007    6.9594    0.0000 C   0  0
   10.7784    7.3721    0.0000 C   0  0
   10.0561    6.9594    0.0000 C   0  0
    9.3338    7.3721    0.0000 C   0  0
    8.6115    6.9594    0.0000 C   0  0
    7.8892    7.3721    0.0000 C   0  0
    7.1669    6.9594    0.0000 C   0  0
    6.4446    7.3721    0.0000 C   0  0
    5.7223    6.9594    0.0000 C   0  0
    5.0000    7.3721    0.0000 C   0  0
   20.7260   10.0265    0.0000 C   0  0
   20.0037    9.6128    0.0000 C   0  0
   19.2814   10.0265    0.0000 C   0  0
   18.5591    9.6128    0.0000 C   0  0
   17.8368   10.0265    0.0000 C   0  0
   17.1145    9.6128    0.0000 C   0  0
   16.3922   10.0265    0.0000 C   0  0
   15.6699    9.6128    0.0000 C   0  0
   14.9476    9.6128    0.0000 C   0  0
   14.2253   10.0265    0.0000 C   0  0
   13.5030    9.6128    0.0000 C   0  0
   12.7808    9.6128    0.0000 C   0  0
   12.0585   10.0265    0.0000 C   0  0
   11.3362    9.6128    0.0000 C   0  0
   10.6139    9.6128    0.0000 C   0  0
    9.8916   10.0265    0.0000 C   0  0
    9.1693    9.6128    0.0000 C   0  0
    8.4470   10.0265    0.0000 C   0  0
    7.7247    9.6128    0.0000 C   0  0
    7.0024   10.0265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011656

> <Synonyms>
LMGL03011656

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011656

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24340

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5517    7.3674    0.0000 C   0  0
   20.8363    6.9555    0.0000 C   0  0  1  0  0  0
   20.1211    7.3674    0.0000 C   0  0
   19.4057    6.9555    0.0000 O   0  0
   18.6905    7.3674    0.0000 C   0  0
   18.6905    8.1941    0.0000 O   0  0
   20.4229    6.2403    0.0000 O   0  0
   19.7076    5.8269    0.0000 C   0  0
   19.7076    5.0000    0.0000 O   0  0
   18.9925    6.2403    0.0000 C   0  0
   17.9753    6.9555    0.0000 C   0  0
   21.5517    8.1934    0.0000 O   0  0
   22.1357    8.7775    0.0000 C   0  0
   22.1357    9.6035    0.0000 C   0  0
   22.8511    8.3644    0.0000 O   0  0
   18.2717    5.8269    0.0000 C   0  0
   17.5509    6.2403    0.0000 C   0  0
   16.8300    5.8269    0.0000 C   0  0
   16.1092    6.2403    0.0000 C   0  0
   15.3883    5.8269    0.0000 C   0  0
   14.6675    6.2403    0.0000 C   0  0
   13.9466    5.8269    0.0000 C   0  0
   13.2258    6.2403    0.0000 C   0  0
   12.5049    5.8269    0.0000 C   0  0
   11.7840    6.2403    0.0000 C   0  0
   11.0632    5.8269    0.0000 C   0  0
   10.3423    6.2403    0.0000 C   0  0
    9.6215    5.8269    0.0000 C   0  0
    8.9006    6.2403    0.0000 C   0  0
    8.1798    5.8269    0.0000 C   0  0
    7.4589    6.2403    0.0000 C   0  0
    6.7381    5.8269    0.0000 C   0  0
    6.0172    6.2403    0.0000 C   0  0
   17.2545    7.3674    0.0000 C   0  0
   16.5337    6.9555    0.0000 C   0  0
   15.8128    7.3674    0.0000 C   0  0
   15.0920    6.9555    0.0000 C   0  0
   14.3711    7.3674    0.0000 C   0  0
   13.6503    6.9555    0.0000 C   0  0
   12.9294    7.3674    0.0000 C   0  0
   12.2086    6.9555    0.0000 C   0  0
   11.4877    7.3674    0.0000 C   0  0
   10.7668    6.9555    0.0000 C   0  0
   10.0460    7.3674    0.0000 C   0  0
    9.3251    6.9555    0.0000 C   0  0
    8.6043    7.3674    0.0000 C   0  0
    7.8834    6.9555    0.0000 C   0  0
    7.1626    7.3674    0.0000 C   0  0
    6.4417    6.9555    0.0000 C   0  0
    5.7209    7.3674    0.0000 C   0  0
    5.0000    6.9555    0.0000 C   0  0
   21.4155   10.0164    0.0000 C   0  0
   20.6946    9.6036    0.0000 C   0  0
   19.9738   10.0164    0.0000 C   0  0
   19.2529    9.6036    0.0000 C   0  0
   18.5321   10.0164    0.0000 C   0  0
   17.8112    9.6036    0.0000 C   0  0
   17.0903   10.0164    0.0000 C   0  0
   16.3695    9.6036    0.0000 C   0  0
   15.6486    9.6036    0.0000 C   0  0
   14.9278   10.0164    0.0000 C   0  0
   14.2069    9.6036    0.0000 C   0  0
   13.4861    9.6036    0.0000 C   0  0
   12.7652   10.0164    0.0000 C   0  0
   12.0444    9.6036    0.0000 C   0  0
   11.3235    9.6036    0.0000 C   0  0
   10.6026   10.0164    0.0000 C   0  0
    9.8818    9.6036    0.0000 C   0  0
    9.1609   10.0164    0.0000 C   0  0
    8.4401    9.6036    0.0000 C   0  0
    7.7192   10.0164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011657

> <Synonyms>
LMGL03011657

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011657

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24341

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0449    7.3770    0.0000 C   0  0
   21.3266    6.9634    0.0000 C   0  0  1  0  0  0
   20.6086    7.3770    0.0000 C   0  0
   19.8902    6.9634    0.0000 O   0  0
   19.1722    7.3770    0.0000 C   0  0
   19.1722    8.2070    0.0000 O   0  0
   20.9115    6.2453    0.0000 O   0  0
   20.1934    5.8302    0.0000 C   0  0
   20.1934    5.0000    0.0000 O   0  0
   19.4753    6.2453    0.0000 C   0  0
   18.4540    6.9634    0.0000 C   0  0
   22.0449    8.2063    0.0000 O   0  0
   22.6313    8.7928    0.0000 C   0  0
   22.6313    9.6221    0.0000 C   0  0
   23.3495    8.3780    0.0000 O   0  0
   18.7517    5.8302    0.0000 C   0  0
   18.0279    6.2453    0.0000 C   0  0
   17.3041    5.8302    0.0000 C   0  0
   16.5804    6.2453    0.0000 C   0  0
   15.8566    5.8302    0.0000 C   0  0
   15.1328    6.2453    0.0000 C   0  0
   14.4090    5.8302    0.0000 C   0  0
   13.6853    6.2453    0.0000 C   0  0
   12.9615    6.2453    0.0000 C   0  0
   12.2377    5.8302    0.0000 C   0  0
   11.5140    6.2453    0.0000 C   0  0
   10.7902    6.2453    0.0000 C   0  0
   10.0664    5.8302    0.0000 C   0  0
    9.3426    6.2453    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   17.7304    7.3770    0.0000 C   0  0
   17.0066    6.9634    0.0000 C   0  0
   16.2828    7.3770    0.0000 C   0  0
   15.5590    6.9634    0.0000 C   0  0
   14.8353    7.3770    0.0000 C   0  0
   14.1115    6.9634    0.0000 C   0  0
   13.3877    7.3770    0.0000 C   0  0
   12.6639    6.9634    0.0000 C   0  0
   11.9402    7.3770    0.0000 C   0  0
   11.2164    6.9634    0.0000 C   0  0
   10.4926    7.3770    0.0000 C   0  0
    9.7689    6.9634    0.0000 C   0  0
    9.0451    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
   21.9081   10.0368    0.0000 C   0  0
   21.1844    9.6222    0.0000 C   0  0
   20.4606   10.0368    0.0000 C   0  0
   19.7368    9.6222    0.0000 C   0  0
   19.0130   10.0368    0.0000 C   0  0
   18.2893    9.6222    0.0000 C   0  0
   17.5655   10.0368    0.0000 C   0  0
   16.8417    9.6222    0.0000 C   0  0
   16.1180   10.0368    0.0000 C   0  0
   15.3942    9.6222    0.0000 C   0  0
   14.6704   10.0368    0.0000 C   0  0
   13.9466   10.0368    0.0000 C   0  0
   13.2229    9.6222    0.0000 C   0  0
   12.4991   10.0368    0.0000 C   0  0
   11.7753   10.0368    0.0000 C   0  0
   11.0515    9.6222    0.0000 C   0  0
   10.3278   10.0368    0.0000 C   0  0
    9.6040    9.6222    0.0000 C   0  0
    8.8802   10.0368    0.0000 C   0  0
    8.1565    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011658

> <Synonyms>
LMGL03011658

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011658

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24342

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0117    7.3724    0.0000 C   0  0
   21.2947    6.9596    0.0000 C   0  0  1  0  0  0
   20.5781    7.3724    0.0000 C   0  0
   19.8612    6.9596    0.0000 O   0  0
   19.1445    7.3724    0.0000 C   0  0
   19.1445    8.2008    0.0000 O   0  0
   20.8805    6.2429    0.0000 O   0  0
   20.1637    5.8286    0.0000 C   0  0
   20.1637    5.0000    0.0000 O   0  0
   19.4471    6.2429    0.0000 C   0  0
   18.4278    6.9596    0.0000 C   0  0
   22.0117    8.2001    0.0000 O   0  0
   22.5969    8.7854    0.0000 C   0  0
   22.5969    9.6131    0.0000 C   0  0
   23.3137    8.3714    0.0000 O   0  0
   18.7248    5.8286    0.0000 C   0  0
   18.0025    6.2429    0.0000 C   0  0
   17.2801    5.8286    0.0000 C   0  0
   16.5578    6.2429    0.0000 C   0  0
   15.8354    5.8286    0.0000 C   0  0
   15.1130    6.2429    0.0000 C   0  0
   14.3907    5.8286    0.0000 C   0  0
   13.6683    6.2429    0.0000 C   0  0
   12.9460    5.8286    0.0000 C   0  0
   12.2236    6.2429    0.0000 C   0  0
   11.5012    5.8286    0.0000 C   0  0
   10.7789    5.8286    0.0000 C   0  0
   10.0565    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6118    6.2429    0.0000 C   0  0
    7.8894    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   17.7055    7.3724    0.0000 C   0  0
   16.9831    6.9596    0.0000 C   0  0
   16.2608    7.3724    0.0000 C   0  0
   15.5384    6.9596    0.0000 C   0  0
   14.8161    7.3724    0.0000 C   0  0
   14.0937    6.9596    0.0000 C   0  0
   13.3713    7.3724    0.0000 C   0  0
   12.6490    7.3724    0.0000 C   0  0
   11.9266    6.9596    0.0000 C   0  0
   11.2043    7.3724    0.0000 C   0  0
   10.4819    6.9596    0.0000 C   0  0
    9.7596    7.3724    0.0000 C   0  0
    9.0372    6.9596    0.0000 C   0  0
    8.3148    7.3724    0.0000 C   0  0
   21.8751   10.0269    0.0000 C   0  0
   21.1528    9.6132    0.0000 C   0  0
   20.4304   10.0269    0.0000 C   0  0
   19.7081    9.6132    0.0000 C   0  0
   18.9857   10.0269    0.0000 C   0  0
   18.2633    9.6132    0.0000 C   0  0
   17.5410   10.0269    0.0000 C   0  0
   16.8186    9.6132    0.0000 C   0  0
   16.0963   10.0269    0.0000 C   0  0
   15.3739    9.6132    0.0000 C   0  0
   14.6515   10.0269    0.0000 C   0  0
   13.9292   10.0269    0.0000 C   0  0
   13.2068    9.6132    0.0000 C   0  0
   12.4845   10.0269    0.0000 C   0  0
   11.7621   10.0269    0.0000 C   0  0
   11.0397    9.6132    0.0000 C   0  0
   10.3174   10.0269    0.0000 C   0  0
    9.5950    9.6132    0.0000 C   0  0
    8.8727   10.0269    0.0000 C   0  0
    8.1503    9.6132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011659

> <Synonyms>
LMGL03011659

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011659

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
24343

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9451    7.3631    0.0000 C   0  0
   21.2310    6.9519    0.0000 C   0  0  1  0  0  0
   20.5171    7.3631    0.0000 C   0  0
   19.8030    6.9519    0.0000 O   0  0
   19.0891    7.3631    0.0000 C   0  0
   19.0891    8.1882    0.0000 O   0  0
   20.8183    6.2380    0.0000 O   0  0
   20.1044    5.8254    0.0000 C   0  0
   20.1044    5.0000    0.0000 O   0  0
   19.3906    6.2380    0.0000 C   0  0
   18.3752    6.9519    0.0000 C   0  0
   21.9451    8.1875    0.0000 O   0  0
   22.5280    8.7705    0.0000 C   0  0
   22.5280    9.5950    0.0000 C   0  0
   23.2421    8.3582    0.0000 O   0  0
   18.6711    5.8254    0.0000 C   0  0
   17.9516    6.2380    0.0000 C   0  0
   17.2321    5.8254    0.0000 C   0  0
   16.5125    6.2380    0.0000 C   0  0
   15.7930    5.8254    0.0000 C   0  0
   15.0735    6.2380    0.0000 C   0  0
   14.3539    5.8254    0.0000 C   0  0
   13.6344    6.2380    0.0000 C   0  0
   12.9149    5.8254    0.0000 C   0  0
   12.1953    6.2380    0.0000 C   0  0
   11.4758    5.8254    0.0000 C   0  0
   10.7563    6.2380    0.0000 C   0  0
   10.0367    5.8254    0.0000 C   0  0
    9.3172    6.2380    0.0000 C   0  0
    8.5977    5.8254    0.0000 C   0  0
    7.8781    6.2380    0.0000 C   0  0
    7.1586    5.8254    0.0000 C   0  0
    6.4391    6.2380    0.0000 C   0  0
    5.7195    5.8254    0.0000 C   0  0
    5.0000    6.2380    0.0000 C   0  0
   17.6558    7.3631    0.0000 C   0  0
   16.9362    6.9519    0.0000 C   0  0
   16.2167    7.3631    0.0000 C   0  0
   15.4972    6.9519    0.0000 C   0  0
   14.7776    7.3631    0.0000 C   0  0
   14.0581    6.9519    0.0000 C   0  0
   13.3386    7.3631    0.0000 C   0  0
   12.6191    6.9519    0.0000 C   0  0
   11.8995    7.3631    0.0000 C   0  0
   11.1800    6.9519    0.0000 C   0  0
   10.4605    7.3631    0.0000 C   0  0
    9.7409    6.9519    0.0000 C   0  0
    9.0214    7.3631    0.0000 C   0  0
    8.3019    6.9519    0.0000 C   0  0
    7.5823    7.3631    0.0000 C   0  0
   21.8091   10.0072    0.0000 C   0  0
   21.0895    9.5951    0.0000 C   0  0
   20.3700   10.0072    0.0000 C   0  0
   19.6505    9.5951    0.0000 C   0  0
   18.9310   10.0072    0.0000 C   0  0
   18.2114    9.5951    0.0000 C   0  0
   17.4919   10.0072    0.0000 C   0  0
   16.7724    9.5951    0.0000 C   0  0
   16.0528   10.0072    0.0000 C   0  0
   15.3333    9.5951    0.0000 C   0  0
   14.6138   10.0072    0.0000 C   0  0
   13.8942   10.0072    0.0000 C   0  0
   13.1747    9.5951    0.0000 C   0  0
   12.4552   10.0072    0.0000 C   0  0
   11.7356   10.0072    0.0000 C   0  0
   11.0161    9.5951    0.0000 C   0  0
   10.2966   10.0072    0.0000 C   0  0
    9.5770    9.5951    0.0000 C   0  0
    8.8575   10.0072    0.0000 C   0  0
    8.1380    9.5951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011660

> <Synonyms>
LMGL03011660

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011660

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24344

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2580    7.3678    0.0000 C   0  0
   20.5424    6.9558    0.0000 C   0  0  1  0  0  0
   19.8272    7.3678    0.0000 C   0  0
   19.1116    6.9558    0.0000 O   0  0
   18.3964    7.3678    0.0000 C   0  0
   18.3964    8.1946    0.0000 O   0  0
   20.1290    6.2405    0.0000 O   0  0
   19.4136    5.8270    0.0000 C   0  0
   19.4136    5.0000    0.0000 O   0  0
   18.6984    6.2405    0.0000 C   0  0
   17.6810    6.9558    0.0000 C   0  0
   21.2580    8.1939    0.0000 O   0  0
   21.8421    8.7781    0.0000 C   0  0
   21.8421    9.6042    0.0000 C   0  0
   22.5576    8.3649    0.0000 O   0  0
   17.9775    5.8270    0.0000 C   0  0
   17.2565    6.2405    0.0000 C   0  0
   16.5355    5.8270    0.0000 C   0  0
   15.8146    6.2405    0.0000 C   0  0
   15.0936    5.8270    0.0000 C   0  0
   14.3726    6.2405    0.0000 C   0  0
   13.6517    5.8270    0.0000 C   0  0
   12.9307    6.2405    0.0000 C   0  0
   12.2097    5.8270    0.0000 C   0  0
   11.4887    6.2405    0.0000 C   0  0
   10.7678    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3258    5.8270    0.0000 C   0  0
    8.6049    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4419    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.9601    7.3678    0.0000 C   0  0
   16.2391    6.9558    0.0000 C   0  0
   15.5182    7.3678    0.0000 C   0  0
   14.7972    6.9558    0.0000 C   0  0
   14.0762    7.3678    0.0000 C   0  0
   13.3553    6.9558    0.0000 C   0  0
   12.6343    7.3678    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1923    6.9558    0.0000 C   0  0
   10.4714    7.3678    0.0000 C   0  0
    9.7504    6.9558    0.0000 C   0  0
    9.0294    7.3678    0.0000 C   0  0
    8.3085    6.9558    0.0000 C   0  0
    7.5875    7.3678    0.0000 C   0  0
    6.8665    6.9558    0.0000 C   0  0
   21.1217   10.0173    0.0000 C   0  0
   20.4008    9.6043    0.0000 C   0  0
   19.6798   10.0173    0.0000 C   0  0
   18.9588    9.6043    0.0000 C   0  0
   18.2378   10.0173    0.0000 C   0  0
   17.5169    9.6043    0.0000 C   0  0
   16.7959   10.0173    0.0000 C   0  0
   16.0749    9.6043    0.0000 C   0  0
   15.3540   10.0173    0.0000 C   0  0
   14.6330    9.6043    0.0000 C   0  0
   13.9120   10.0173    0.0000 C   0  0
   13.1910   10.0173    0.0000 C   0  0
   12.4701    9.6043    0.0000 C   0  0
   11.7491   10.0173    0.0000 C   0  0
   11.0281   10.0173    0.0000 C   0  0
   10.3072    9.6043    0.0000 C   0  0
    9.5862   10.0173    0.0000 C   0  0
    8.8652    9.6043    0.0000 C   0  0
    8.1442   10.0173    0.0000 C   0  0
    7.4233    9.6043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011661

> <Synonyms>
LMGL03011661

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011661

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24345

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7238    7.3962    0.0000 C   0  0
   19.9996    6.9793    0.0000 C   0  0  1  0  0  0
   19.2757    7.3962    0.0000 C   0  0
   18.5516    6.9793    0.0000 O   0  0
   17.8277    7.3962    0.0000 C   0  0
   17.8277    8.2330    0.0000 O   0  0
   19.5812    6.2554    0.0000 O   0  0
   18.8572    5.8370    0.0000 C   0  0
   18.8572    5.0000    0.0000 O   0  0
   18.1334    6.2554    0.0000 C   0  0
   17.1038    6.9793    0.0000 C   0  0
   20.7238    8.2323    0.0000 O   0  0
   21.3149    8.8235    0.0000 C   0  0
   21.3149    9.6595    0.0000 C   0  0
   22.0389    8.4054    0.0000 O   0  0
   17.4038    5.8370    0.0000 C   0  0
   16.6742    6.2554    0.0000 C   0  0
   15.9445    5.8370    0.0000 C   0  0
   15.2149    5.8370    0.0000 C   0  0
   14.4853    6.2554    0.0000 C   0  0
   13.7556    5.8370    0.0000 C   0  0
   13.0260    5.8370    0.0000 C   0  0
   12.2964    6.2554    0.0000 C   0  0
   11.5667    5.8370    0.0000 C   0  0
   10.8371    5.8370    0.0000 C   0  0
   10.1075    6.2554    0.0000 C   0  0
    9.3778    5.8370    0.0000 C   0  0
    8.6482    5.8370    0.0000 C   0  0
    7.9185    6.2554    0.0000 C   0  0
    7.1889    5.8370    0.0000 C   0  0
    6.4593    5.8370    0.0000 C   0  0
    5.7296    6.2554    0.0000 C   0  0
    5.0000    5.8370    0.0000 C   0  0
   16.3742    7.3962    0.0000 C   0  0
   15.6446    6.9793    0.0000 C   0  0
   14.9149    7.3962    0.0000 C   0  0
   14.1853    6.9793    0.0000 C   0  0
   13.4557    7.3962    0.0000 C   0  0
   12.7260    6.9793    0.0000 C   0  0
   11.9964    7.3962    0.0000 C   0  0
   11.2668    7.3962    0.0000 C   0  0
   10.5371    6.9793    0.0000 C   0  0
    9.8075    7.3962    0.0000 C   0  0
    9.0779    7.3962    0.0000 C   0  0
    8.3482    6.9793    0.0000 C   0  0
    7.6186    7.3962    0.0000 C   0  0
    6.8889    6.9793    0.0000 C   0  0
    6.1593    7.3962    0.0000 C   0  0
   20.5858   10.0776    0.0000 C   0  0
   19.8562    9.6596    0.0000 C   0  0
   19.1266   10.0776    0.0000 C   0  0
   18.3969    9.6596    0.0000 C   0  0
   17.6673   10.0776    0.0000 C   0  0
   16.9377    9.6596    0.0000 C   0  0
   16.2080   10.0776    0.0000 C   0  0
   15.4784    9.6596    0.0000 C   0  0
   14.7488   10.0776    0.0000 C   0  0
   14.0191    9.6596    0.0000 C   0  0
   13.2895   10.0776    0.0000 C   0  0
   12.5598   10.0776    0.0000 C   0  0
   11.8302    9.6596    0.0000 C   0  0
   11.1006   10.0776    0.0000 C   0  0
   10.3709   10.0776    0.0000 C   0  0
    9.6413    9.6596    0.0000 C   0  0
    8.9117   10.0776    0.0000 C   0  0
    8.1820    9.6596    0.0000 C   0  0
    7.4524   10.0776    0.0000 C   0  0
    6.7228    9.6596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011662

> <Synonyms>
LMGL03011662

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011662

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24346

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6282    7.3817    0.0000 C   0  0
   19.9084    6.9673    0.0000 C   0  0  1  0  0  0
   19.1889    7.3817    0.0000 C   0  0
   18.4692    6.9673    0.0000 O   0  0
   17.7497    7.3817    0.0000 C   0  0
   17.7497    8.2133    0.0000 O   0  0
   19.4925    6.2477    0.0000 O   0  0
   18.7730    5.8319    0.0000 C   0  0
   18.7730    5.0000    0.0000 O   0  0
   18.0535    6.2477    0.0000 C   0  0
   17.0302    6.9673    0.0000 C   0  0
   20.6282    8.2126    0.0000 O   0  0
   21.2157    8.8003    0.0000 C   0  0
   21.2157    9.6312    0.0000 C   0  0
   21.9353    8.3847    0.0000 O   0  0
   17.3284    5.8319    0.0000 C   0  0
   16.6032    6.2477    0.0000 C   0  0
   15.8780    5.8319    0.0000 C   0  0
   15.1528    5.8319    0.0000 C   0  0
   14.4276    6.2477    0.0000 C   0  0
   13.7024    5.8319    0.0000 C   0  0
   12.9772    5.8319    0.0000 C   0  0
   12.2520    6.2477    0.0000 C   0  0
   11.5268    5.8319    0.0000 C   0  0
   10.8016    5.8319    0.0000 C   0  0
   10.0764    6.2477    0.0000 C   0  0
    9.3512    5.8319    0.0000 C   0  0
    8.6260    5.8319    0.0000 C   0  0
    7.9008    6.2477    0.0000 C   0  0
    7.1756    5.8319    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8319    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3051    7.3817    0.0000 C   0  0
   15.5799    6.9673    0.0000 C   0  0
   14.8547    7.3817    0.0000 C   0  0
   14.1295    6.9673    0.0000 C   0  0
   13.4043    7.3817    0.0000 C   0  0
   12.6791    6.9673    0.0000 C   0  0
   11.9539    7.3817    0.0000 C   0  0
   11.2287    6.9673    0.0000 C   0  0
   10.5035    7.3817    0.0000 C   0  0
    9.7783    6.9673    0.0000 C   0  0
    9.0531    7.3817    0.0000 C   0  0
    8.3279    6.9673    0.0000 C   0  0
    7.6027    7.3817    0.0000 C   0  0
    6.8775    6.9673    0.0000 C   0  0
    6.1523    7.3817    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4911   10.0467    0.0000 C   0  0
   19.7659    9.6313    0.0000 C   0  0
   19.0407   10.0467    0.0000 C   0  0
   18.3155    9.6313    0.0000 C   0  0
   17.5903   10.0467    0.0000 C   0  0
   16.8651    9.6313    0.0000 C   0  0
   16.1399   10.0467    0.0000 C   0  0
   15.4147    9.6313    0.0000 C   0  0
   14.6895   10.0467    0.0000 C   0  0
   13.9643    9.6313    0.0000 C   0  0
   13.2391   10.0467    0.0000 C   0  0
   12.5139   10.0467    0.0000 C   0  0
   11.7887    9.6313    0.0000 C   0  0
   11.0635   10.0467    0.0000 C   0  0
   10.3383   10.0467    0.0000 C   0  0
    9.6131    9.6313    0.0000 C   0  0
    8.8879   10.0467    0.0000 C   0  0
    8.1627    9.6313    0.0000 C   0  0
    7.4375   10.0467    0.0000 C   0  0
    6.7123    9.6313    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011663

> <Synonyms>
LMGL03011663

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011663

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24347

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6280    7.3816    0.0000 C   0  0
   19.9082    6.9673    0.0000 C   0  0  1  0  0  0
   19.1888    7.3816    0.0000 C   0  0
   18.4690    6.9673    0.0000 O   0  0
   17.7496    7.3816    0.0000 C   0  0
   17.7496    8.2133    0.0000 O   0  0
   19.4923    6.2477    0.0000 O   0  0
   18.7728    5.8319    0.0000 C   0  0
   18.7728    5.0000    0.0000 O   0  0
   18.0533    6.2477    0.0000 C   0  0
   17.0300    6.9673    0.0000 C   0  0
   20.6280    8.2126    0.0000 O   0  0
   21.2155    8.8002    0.0000 C   0  0
   21.2155    9.6311    0.0000 C   0  0
   21.9351    8.3846    0.0000 O   0  0
   17.3282    5.8319    0.0000 C   0  0
   16.6031    6.2477    0.0000 C   0  0
   15.8779    5.8319    0.0000 C   0  0
   15.1527    6.2477    0.0000 C   0  0
   14.4275    5.8319    0.0000 C   0  0
   13.7023    6.2477    0.0000 C   0  0
   12.9771    6.2477    0.0000 C   0  0
   12.2519    5.8319    0.0000 C   0  0
   11.5267    6.2477    0.0000 C   0  0
   10.8015    6.2477    0.0000 C   0  0
   10.0763    5.8319    0.0000 C   0  0
    9.3511    6.2477    0.0000 C   0  0
    8.6260    6.2477    0.0000 C   0  0
    7.9008    5.8319    0.0000 C   0  0
    7.1756    6.2477    0.0000 C   0  0
    6.4504    5.8319    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8319    0.0000 C   0  0
   16.3049    7.3816    0.0000 C   0  0
   15.5797    6.9673    0.0000 C   0  0
   14.8545    7.3816    0.0000 C   0  0
   14.1293    6.9673    0.0000 C   0  0
   13.4042    7.3816    0.0000 C   0  0
   12.6790    6.9673    0.0000 C   0  0
   11.9538    7.3816    0.0000 C   0  0
   11.2286    7.3816    0.0000 C   0  0
   10.5034    6.9673    0.0000 C   0  0
    9.7782    7.3816    0.0000 C   0  0
    9.0530    6.9673    0.0000 C   0  0
    8.3278    7.3816    0.0000 C   0  0
    7.6026    6.9673    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9673    0.0000 C   0  0
    5.4271    7.3816    0.0000 C   0  0
   20.4909   10.0466    0.0000 C   0  0
   19.7657    9.6312    0.0000 C   0  0
   19.0405   10.0466    0.0000 C   0  0
   18.3153    9.6312    0.0000 C   0  0
   17.5901   10.0466    0.0000 C   0  0
   16.8649    9.6312    0.0000 C   0  0
   16.1397   10.0466    0.0000 C   0  0
   15.4145    9.6312    0.0000 C   0  0
   14.6894   10.0466    0.0000 C   0  0
   13.9642    9.6312    0.0000 C   0  0
   13.2390   10.0466    0.0000 C   0  0
   12.5138   10.0466    0.0000 C   0  0
   11.7886    9.6312    0.0000 C   0  0
   11.0634   10.0466    0.0000 C   0  0
   10.3382   10.0466    0.0000 C   0  0
    9.6130    9.6312    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1626    9.6312    0.0000 C   0  0
    7.4374   10.0466    0.0000 C   0  0
    6.7123    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011664

> <Synonyms>
LMGL03011664

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011664

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24348

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6278    7.3816    0.0000 C   0  0
   19.9080    6.9673    0.0000 C   0  0  1  0  0  0
   19.1886    7.3816    0.0000 C   0  0
   18.4688    6.9673    0.0000 O   0  0
   17.7494    7.3816    0.0000 C   0  0
   17.7494    8.2133    0.0000 O   0  0
   19.4921    6.2477    0.0000 O   0  0
   18.7726    5.8318    0.0000 C   0  0
   18.7726    5.0000    0.0000 O   0  0
   18.0532    6.2477    0.0000 C   0  0
   17.0298    6.9673    0.0000 C   0  0
   20.6278    8.2126    0.0000 O   0  0
   21.2153    8.8001    0.0000 C   0  0
   21.2153    9.6311    0.0000 C   0  0
   21.9349    8.3846    0.0000 O   0  0
   17.3281    5.8318    0.0000 C   0  0
   16.6029    6.2477    0.0000 C   0  0
   15.8777    5.8318    0.0000 C   0  0
   15.1525    6.2477    0.0000 C   0  0
   14.4274    5.8318    0.0000 C   0  0
   13.7022    6.2477    0.0000 C   0  0
   12.9770    5.8318    0.0000 C   0  0
   12.2518    6.2477    0.0000 C   0  0
   11.5266    5.8318    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0763    6.2477    0.0000 C   0  0
    9.3511    5.8318    0.0000 C   0  0
    8.6259    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4504    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   16.3048    7.3816    0.0000 C   0  0
   15.5796    6.9673    0.0000 C   0  0
   14.8544    7.3816    0.0000 C   0  0
   14.1292    6.9673    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6789    6.9673    0.0000 C   0  0
   11.9537    7.3816    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9673    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0530    7.3816    0.0000 C   0  0
    8.3278    6.9673    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9673    0.0000 C   0  0
    6.1522    7.3816    0.0000 C   0  0
    5.4271    6.9673    0.0000 C   0  0
   20.4907   10.0466    0.0000 C   0  0
   19.7655    9.6312    0.0000 C   0  0
   19.0403   10.0466    0.0000 C   0  0
   18.3151    9.6312    0.0000 C   0  0
   17.5899   10.0466    0.0000 C   0  0
   16.8648    9.6312    0.0000 C   0  0
   16.1396   10.0466    0.0000 C   0  0
   15.4144    9.6312    0.0000 C   0  0
   14.6892   10.0466    0.0000 C   0  0
   13.9640    9.6312    0.0000 C   0  0
   13.2389   10.0466    0.0000 C   0  0
   12.5137   10.0466    0.0000 C   0  0
   11.7885    9.6312    0.0000 C   0  0
   11.0633   10.0466    0.0000 C   0  0
   10.3381   10.0466    0.0000 C   0  0
    9.6130    9.6312    0.0000 C   0  0
    8.8878   10.0466    0.0000 C   0  0
    8.1626    9.6312    0.0000 C   0  0
    7.4374   10.0466    0.0000 C   0  0
    6.7122    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011665

> <Synonyms>
LMGL03011665

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011665

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24349

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6275    7.3816    0.0000 C   0  0
   19.9078    6.9672    0.0000 C   0  0  1  0  0  0
   19.1884    7.3816    0.0000 C   0  0
   18.4687    6.9672    0.0000 O   0  0
   17.7492    7.3816    0.0000 C   0  0
   17.7492    8.2132    0.0000 O   0  0
   19.4919    6.2477    0.0000 O   0  0
   18.7724    5.8318    0.0000 C   0  0
   18.7724    5.0000    0.0000 O   0  0
   18.0530    6.2477    0.0000 C   0  0
   17.0297    6.9672    0.0000 C   0  0
   20.6275    8.2125    0.0000 O   0  0
   21.2150    8.8001    0.0000 C   0  0
   21.2150    9.6310    0.0000 C   0  0
   21.9347    8.3845    0.0000 O   0  0
   17.3279    5.8318    0.0000 C   0  0
   16.6027    6.2477    0.0000 C   0  0
   15.8776    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4272    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5265    5.8318    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4503    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   16.3046    7.3816    0.0000 C   0  0
   15.5794    6.9672    0.0000 C   0  0
   14.8543    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4039    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    7.3816    0.0000 C   0  0
   10.5032    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
    6.1522    6.9672    0.0000 C   0  0
    5.4270    7.3816    0.0000 C   0  0
   20.4905   10.0465    0.0000 C   0  0
   19.7653    9.6311    0.0000 C   0  0
   19.0401   10.0465    0.0000 C   0  0
   18.3150    9.6311    0.0000 C   0  0
   17.5898   10.0465    0.0000 C   0  0
   16.8646    9.6311    0.0000 C   0  0
   16.1394   10.0465    0.0000 C   0  0
   15.4143    9.6311    0.0000 C   0  0
   14.6891   10.0465    0.0000 C   0  0
   13.9639    9.6311    0.0000 C   0  0
   13.2388   10.0465    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7884    9.6311    0.0000 C   0  0
   11.0632   10.0465    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129    9.6311    0.0000 C   0  0
    8.8877   10.0465    0.0000 C   0  0
    8.1626    9.6311    0.0000 C   0  0
    7.4374   10.0465    0.0000 C   0  0
    6.7122    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011666

> <Synonyms>
LMGL03011666

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011666

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24350

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8022    7.3631    0.0000 C   0  0
   20.0881    6.9520    0.0000 C   0  0  1  0  0  0
   19.3742    7.3631    0.0000 C   0  0
   18.6601    6.9520    0.0000 O   0  0
   17.9462    7.3631    0.0000 C   0  0
   17.9462    8.1883    0.0000 O   0  0
   19.6754    6.2380    0.0000 O   0  0
   18.9615    5.8254    0.0000 C   0  0
   18.9615    5.0000    0.0000 O   0  0
   18.2476    6.2380    0.0000 C   0  0
   17.2323    6.9520    0.0000 C   0  0
   20.8022    8.1876    0.0000 O   0  0
   21.3852    8.7706    0.0000 C   0  0
   21.3852    9.5951    0.0000 C   0  0
   22.0992    8.3583    0.0000 O   0  0
   17.5282    5.8254    0.0000 C   0  0
   16.8086    6.2380    0.0000 C   0  0
   16.0891    5.8254    0.0000 C   0  0
   15.3695    6.2380    0.0000 C   0  0
   14.6500    5.8254    0.0000 C   0  0
   13.9304    6.2380    0.0000 C   0  0
   13.2109    5.8254    0.0000 C   0  0
   12.4913    6.2380    0.0000 C   0  0
   11.7718    5.8254    0.0000 C   0  0
   11.0522    6.2380    0.0000 C   0  0
   10.3327    5.8254    0.0000 C   0  0
    9.6131    6.2380    0.0000 C   0  0
    8.8936    5.8254    0.0000 C   0  0
    8.1740    6.2380    0.0000 C   0  0
    7.4545    5.8254    0.0000 C   0  0
    6.7349    6.2380    0.0000 C   0  0
    6.0154    5.8254    0.0000 C   0  0
    5.2958    6.2380    0.0000 C   0  0
   16.5128    7.3631    0.0000 C   0  0
   15.7933    6.9520    0.0000 C   0  0
   15.0737    7.3631    0.0000 C   0  0
   14.3542    6.9520    0.0000 C   0  0
   13.6346    7.3631    0.0000 C   0  0
   12.9151    6.9520    0.0000 C   0  0
   12.1955    7.3631    0.0000 C   0  0
   11.4760    6.9520    0.0000 C   0  0
   10.7564    7.3631    0.0000 C   0  0
   10.0369    6.9520    0.0000 C   0  0
    9.3173    7.3631    0.0000 C   0  0
    8.5978    6.9520    0.0000 C   0  0
    7.8782    7.3631    0.0000 C   0  0
    7.1587    6.9520    0.0000 C   0  0
    6.4391    7.3631    0.0000 C   0  0
    5.7196    6.9520    0.0000 C   0  0
    5.0000    7.3631    0.0000 C   0  0
   20.6662   10.0074    0.0000 C   0  0
   19.9467    9.5952    0.0000 C   0  0
   19.2271   10.0074    0.0000 C   0  0
   18.5076    9.5952    0.0000 C   0  0
   17.7880   10.0074    0.0000 C   0  0
   17.0685    9.5952    0.0000 C   0  0
   16.3489   10.0074    0.0000 C   0  0
   15.6294    9.5952    0.0000 C   0  0
   14.9098   10.0074    0.0000 C   0  0
   14.1903    9.5952    0.0000 C   0  0
   13.4707   10.0074    0.0000 C   0  0
   12.7512   10.0074    0.0000 C   0  0
   12.0316    9.5952    0.0000 C   0  0
   11.3121   10.0074    0.0000 C   0  0
   10.5925   10.0074    0.0000 C   0  0
    9.8730    9.5952    0.0000 C   0  0
    9.1534   10.0074    0.0000 C   0  0
    8.4339    9.5952    0.0000 C   0  0
    7.7143   10.0074    0.0000 C   0  0
    6.9948    9.5952    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011667

> <Synonyms>
LMGL03011667

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011667

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24351

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0448    7.3770    0.0000 C   0  0
   21.3265    6.9634    0.0000 C   0  0  1  0  0  0
   20.6084    7.3770    0.0000 C   0  0
   19.8901    6.9634    0.0000 O   0  0
   19.1720    7.3770    0.0000 C   0  0
   19.1720    8.2070    0.0000 O   0  0
   20.9114    6.2453    0.0000 O   0  0
   20.1933    5.8302    0.0000 C   0  0
   20.1933    5.0000    0.0000 O   0  0
   19.4752    6.2453    0.0000 C   0  0
   18.4539    6.9634    0.0000 C   0  0
   22.0448    8.2063    0.0000 O   0  0
   22.6311    8.7927    0.0000 C   0  0
   22.6311    9.6221    0.0000 C   0  0
   23.3494    8.3780    0.0000 O   0  0
   18.7516    5.8302    0.0000 C   0  0
   18.0278    6.2453    0.0000 C   0  0
   17.3040    5.8302    0.0000 C   0  0
   16.5803    6.2453    0.0000 C   0  0
   15.8565    5.8302    0.0000 C   0  0
   15.1327    6.2453    0.0000 C   0  0
   14.4090    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9614    5.8302    0.0000 C   0  0
   12.2377    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7901    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   17.7302    7.3770    0.0000 C   0  0
   17.0065    6.9634    0.0000 C   0  0
   16.2827    7.3770    0.0000 C   0  0
   15.5589    6.9634    0.0000 C   0  0
   14.8352    7.3770    0.0000 C   0  0
   14.1114    6.9634    0.0000 C   0  0
   13.3876    7.3770    0.0000 C   0  0
   12.6639    6.9634    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2163    6.9634    0.0000 C   0  0
   10.4926    7.3770    0.0000 C   0  0
    9.7688    6.9634    0.0000 C   0  0
    9.0450    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
   21.9080   10.0367    0.0000 C   0  0
   21.1842    9.6222    0.0000 C   0  0
   20.4604   10.0367    0.0000 C   0  0
   19.7367    9.6222    0.0000 C   0  0
   19.0129   10.0367    0.0000 C   0  0
   18.2892   10.0367    0.0000 C   0  0
   17.5654    9.6222    0.0000 C   0  0
   16.8416   10.0367    0.0000 C   0  0
   16.1179   10.0367    0.0000 C   0  0
   15.3941    9.6222    0.0000 C   0  0
   14.6703   10.0367    0.0000 C   0  0
   13.9466   10.0367    0.0000 C   0  0
   13.2228    9.6222    0.0000 C   0  0
   12.4990   10.0367    0.0000 C   0  0
   11.7753   10.0367    0.0000 C   0  0
   11.0515    9.6222    0.0000 C   0  0
   10.3277   10.0367    0.0000 C   0  0
    9.6040    9.6222    0.0000 C   0  0
    8.8802   10.0367    0.0000 C   0  0
    8.1564    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011668

> <Synonyms>
LMGL03011668

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011668

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24352

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0446    7.3769    0.0000 C   0  0
   21.3262    6.9634    0.0000 C   0  0  1  0  0  0
   20.6082    7.3769    0.0000 C   0  0
   19.8899    6.9634    0.0000 O   0  0
   19.1719    7.3769    0.0000 C   0  0
   19.1719    8.2069    0.0000 O   0  0
   20.9112    6.2453    0.0000 O   0  0
   20.1931    5.8302    0.0000 C   0  0
   20.1931    5.0000    0.0000 O   0  0
   19.4750    6.2453    0.0000 C   0  0
   18.4537    6.9634    0.0000 C   0  0
   22.0446    8.2062    0.0000 O   0  0
   22.6309    8.7927    0.0000 C   0  0
   22.6309    9.6220    0.0000 C   0  0
   23.3491    8.3779    0.0000 O   0  0
   18.7514    5.8302    0.0000 C   0  0
   18.0276    6.2453    0.0000 C   0  0
   17.3039    5.8302    0.0000 C   0  0
   16.5801    6.2453    0.0000 C   0  0
   15.8563    5.8302    0.0000 C   0  0
   15.1326    6.2453    0.0000 C   0  0
   14.4088    5.8302    0.0000 C   0  0
   13.6851    6.2453    0.0000 C   0  0
   12.9613    5.8302    0.0000 C   0  0
   12.2376    6.2453    0.0000 C   0  0
   11.5138    5.8302    0.0000 C   0  0
   10.7901    6.2453    0.0000 C   0  0
   10.0663    5.8302    0.0000 C   0  0
    9.3425    6.2453    0.0000 C   0  0
    8.6188    5.8302    0.0000 C   0  0
    7.8950    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4475    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   17.7301    7.3769    0.0000 C   0  0
   17.0063    6.9634    0.0000 C   0  0
   16.2826    7.3769    0.0000 C   0  0
   15.5588    6.9634    0.0000 C   0  0
   14.8350    7.3769    0.0000 C   0  0
   14.1113    6.9634    0.0000 C   0  0
   13.3875    7.3769    0.0000 C   0  0
   12.6638    7.3769    0.0000 C   0  0
   11.9400    6.9634    0.0000 C   0  0
   11.2163    7.3769    0.0000 C   0  0
   10.4925    6.9634    0.0000 C   0  0
    9.7688    7.3769    0.0000 C   0  0
    9.0450    6.9634    0.0000 C   0  0
    8.3212    7.3769    0.0000 C   0  0
   21.9078   10.0366    0.0000 C   0  0
   21.1840    9.6221    0.0000 C   0  0
   20.4602   10.0366    0.0000 C   0  0
   19.7365    9.6221    0.0000 C   0  0
   19.0127   10.0366    0.0000 C   0  0
   18.2890   10.0366    0.0000 C   0  0
   17.5652    9.6221    0.0000 C   0  0
   16.8415   10.0366    0.0000 C   0  0
   16.1177   10.0366    0.0000 C   0  0
   15.3939    9.6221    0.0000 C   0  0
   14.6702   10.0366    0.0000 C   0  0
   13.9464   10.0366    0.0000 C   0  0
   13.2227    9.6221    0.0000 C   0  0
   12.4989   10.0366    0.0000 C   0  0
   11.7752   10.0366    0.0000 C   0  0
   11.0514    9.6221    0.0000 C   0  0
   10.3277   10.0366    0.0000 C   0  0
    9.6039    9.6221    0.0000 C   0  0
    8.8801   10.0366    0.0000 C   0  0
    8.1564    9.6221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011669

> <Synonyms>
LMGL03011669

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011669

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24353

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2896    7.3724    0.0000 C   0  0
   20.5726    6.9596    0.0000 C   0  0  1  0  0  0
   19.8560    7.3724    0.0000 C   0  0
   19.1390    6.9596    0.0000 O   0  0
   18.4224    7.3724    0.0000 C   0  0
   18.4224    8.2008    0.0000 O   0  0
   20.1584    6.2429    0.0000 O   0  0
   19.4416    5.8286    0.0000 C   0  0
   19.4416    5.0000    0.0000 O   0  0
   18.7250    6.2429    0.0000 C   0  0
   17.7056    6.9596    0.0000 C   0  0
   21.2896    8.2001    0.0000 O   0  0
   21.8748    8.7854    0.0000 C   0  0
   21.8748    9.6132    0.0000 C   0  0
   22.5917    8.3715    0.0000 O   0  0
   18.0027    5.8286    0.0000 C   0  0
   17.2803    6.2429    0.0000 C   0  0
   16.5580    5.8286    0.0000 C   0  0
   15.8356    6.2429    0.0000 C   0  0
   15.1132    5.8286    0.0000 C   0  0
   14.3908    6.2429    0.0000 C   0  0
   13.6685    5.8286    0.0000 C   0  0
   12.9461    6.2429    0.0000 C   0  0
   12.2237    5.8286    0.0000 C   0  0
   11.5014    6.2429    0.0000 C   0  0
   10.7790    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6119    6.2429    0.0000 C   0  0
    7.8895    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.9834    7.3724    0.0000 C   0  0
   16.2610    6.9596    0.0000 C   0  0
   15.5386    7.3724    0.0000 C   0  0
   14.8162    6.9596    0.0000 C   0  0
   14.0939    7.3724    0.0000 C   0  0
   13.3715    6.9596    0.0000 C   0  0
   12.6491    7.3724    0.0000 C   0  0
   11.9268    6.9596    0.0000 C   0  0
   11.2044    7.3724    0.0000 C   0  0
   10.4820    6.9596    0.0000 C   0  0
    9.7596    7.3724    0.0000 C   0  0
    9.0373    6.9596    0.0000 C   0  0
    8.3149    7.3724    0.0000 C   0  0
    7.5925    6.9596    0.0000 C   0  0
    6.8701    7.3724    0.0000 C   0  0
   21.1531   10.0270    0.0000 C   0  0
   20.4307    9.6133    0.0000 C   0  0
   19.7083   10.0270    0.0000 C   0  0
   18.9859    9.6133    0.0000 C   0  0
   18.2636   10.0270    0.0000 C   0  0
   17.5412   10.0270    0.0000 C   0  0
   16.8188    9.6133    0.0000 C   0  0
   16.0964   10.0270    0.0000 C   0  0
   15.3741   10.0270    0.0000 C   0  0
   14.6517    9.6133    0.0000 C   0  0
   13.9293   10.0270    0.0000 C   0  0
   13.2070   10.0270    0.0000 C   0  0
   12.4846    9.6133    0.0000 C   0  0
   11.7622   10.0270    0.0000 C   0  0
   11.0398   10.0270    0.0000 C   0  0
   10.3175    9.6133    0.0000 C   0  0
    9.5951   10.0270    0.0000 C   0  0
    8.8727    9.6133    0.0000 C   0  0
    8.1503   10.0270    0.0000 C   0  0
    7.4280    9.6133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011670

> <Synonyms>
LMGL03011670

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011670

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24354

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7551    7.4010    0.0000 C   0  0
   20.0295    6.9833    0.0000 C   0  0  1  0  0  0
   19.3042    7.4010    0.0000 C   0  0
   18.5786    6.9833    0.0000 O   0  0
   17.8533    7.4010    0.0000 C   0  0
   17.8533    8.2394    0.0000 O   0  0
   19.6103    6.2579    0.0000 O   0  0
   18.8849    5.8386    0.0000 C   0  0
   18.8849    5.0000    0.0000 O   0  0
   18.1596    6.2579    0.0000 C   0  0
   17.1279    6.9833    0.0000 C   0  0
   20.7551    8.2387    0.0000 O   0  0
   21.3474    8.8311    0.0000 C   0  0
   21.3474    9.6688    0.0000 C   0  0
   22.0729    8.4122    0.0000 O   0  0
   17.4286    5.8386    0.0000 C   0  0
   16.6975    6.2579    0.0000 C   0  0
   15.9664    5.8386    0.0000 C   0  0
   15.2353    5.8386    0.0000 C   0  0
   14.5042    6.2579    0.0000 C   0  0
   13.7731    5.8386    0.0000 C   0  0
   13.0420    5.8386    0.0000 C   0  0
   12.3109    6.2579    0.0000 C   0  0
   11.5798    5.8386    0.0000 C   0  0
   10.8487    5.8386    0.0000 C   0  0
   10.1176    6.2579    0.0000 C   0  0
    9.3866    5.8386    0.0000 C   0  0
    8.6555    5.8386    0.0000 C   0  0
    7.9244    6.2579    0.0000 C   0  0
    7.1933    5.8386    0.0000 C   0  0
    6.4622    5.8386    0.0000 C   0  0
    5.7311    6.2579    0.0000 C   0  0
    5.0000    5.8386    0.0000 C   0  0
   16.3969    7.4010    0.0000 C   0  0
   15.6658    6.9833    0.0000 C   0  0
   14.9347    7.4010    0.0000 C   0  0
   14.2036    6.9833    0.0000 C   0  0
   13.4725    7.4010    0.0000 C   0  0
   12.7415    6.9833    0.0000 C   0  0
   12.0104    7.4010    0.0000 C   0  0
   11.2793    7.4010    0.0000 C   0  0
   10.5482    6.9833    0.0000 C   0  0
    9.8171    7.4010    0.0000 C   0  0
    9.0860    6.9833    0.0000 C   0  0
    8.3549    7.4010    0.0000 C   0  0
    7.6238    6.9833    0.0000 C   0  0
    6.8927    7.4010    0.0000 C   0  0
    6.1616    6.9833    0.0000 C   0  0
   20.6169   10.0877    0.0000 C   0  0
   19.8859    9.6689    0.0000 C   0  0
   19.1548   10.0877    0.0000 C   0  0
   18.4237    9.6689    0.0000 C   0  0
   17.6926   10.0877    0.0000 C   0  0
   16.9615   10.0877    0.0000 C   0  0
   16.2304    9.6689    0.0000 C   0  0
   15.4993   10.0877    0.0000 C   0  0
   14.7682   10.0877    0.0000 C   0  0
   14.0371    9.6689    0.0000 C   0  0
   13.3060   10.0877    0.0000 C   0  0
   12.5749   10.0877    0.0000 C   0  0
   11.8438    9.6689    0.0000 C   0  0
   11.1127   10.0877    0.0000 C   0  0
   10.3817   10.0877    0.0000 C   0  0
    9.6506    9.6689    0.0000 C   0  0
    8.9195   10.0877    0.0000 C   0  0
    8.1884    9.6689    0.0000 C   0  0
    7.4573   10.0877    0.0000 C   0  0
    6.7262    9.6689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011671

> <Synonyms>
LMGL03011671

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011671

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24355

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7549    7.4010    0.0000 C   0  0
   20.0293    6.9833    0.0000 C   0  0  1  0  0  0
   19.3040    7.4010    0.0000 C   0  0
   18.5784    6.9833    0.0000 O   0  0
   17.8531    7.4010    0.0000 C   0  0
   17.8531    8.2394    0.0000 O   0  0
   19.6101    6.2579    0.0000 O   0  0
   18.8847    5.8386    0.0000 C   0  0
   18.8847    5.0000    0.0000 O   0  0
   18.1594    6.2579    0.0000 C   0  0
   17.1277    6.9833    0.0000 C   0  0
   20.7549    8.2387    0.0000 O   0  0
   21.3472    8.8311    0.0000 C   0  0
   21.3472    9.6688    0.0000 C   0  0
   22.0727    8.4121    0.0000 O   0  0
   17.4284    5.8386    0.0000 C   0  0
   16.6973    6.2579    0.0000 C   0  0
   15.9662    5.8386    0.0000 C   0  0
   15.2352    5.8386    0.0000 C   0  0
   14.5041    6.2579    0.0000 C   0  0
   13.7730    5.8386    0.0000 C   0  0
   13.0419    5.8386    0.0000 C   0  0
   12.3108    6.2579    0.0000 C   0  0
   11.5797    5.8386    0.0000 C   0  0
   10.8487    5.8386    0.0000 C   0  0
   10.1176    6.2579    0.0000 C   0  0
    9.3865    5.8386    0.0000 C   0  0
    8.6554    5.8386    0.0000 C   0  0
    7.9243    6.2579    0.0000 C   0  0
    7.1932    5.8386    0.0000 C   0  0
    6.4622    6.2579    0.0000 C   0  0
    5.7311    5.8386    0.0000 C   0  0
    5.0000    6.2579    0.0000 C   0  0
   16.3968    7.4010    0.0000 C   0  0
   15.6657    6.9833    0.0000 C   0  0
   14.9346    7.4010    0.0000 C   0  0
   14.2035    6.9833    0.0000 C   0  0
   13.4724    7.4010    0.0000 C   0  0
   12.7414    6.9833    0.0000 C   0  0
   12.0103    7.4010    0.0000 C   0  0
   11.2792    7.4010    0.0000 C   0  0
   10.5481    6.9833    0.0000 C   0  0
    9.8170    7.4010    0.0000 C   0  0
    9.0859    7.4010    0.0000 C   0  0
    8.3549    6.9833    0.0000 C   0  0
    7.6238    7.4010    0.0000 C   0  0
    6.8927    6.9833    0.0000 C   0  0
    6.1616    7.4010    0.0000 C   0  0
   20.6167   10.0876    0.0000 C   0  0
   19.8857    9.6689    0.0000 C   0  0
   19.1546   10.0876    0.0000 C   0  0
   18.4235    9.6689    0.0000 C   0  0
   17.6924   10.0876    0.0000 C   0  0
   16.9613   10.0876    0.0000 C   0  0
   16.2302    9.6689    0.0000 C   0  0
   15.4992   10.0876    0.0000 C   0  0
   14.7681   10.0876    0.0000 C   0  0
   14.0370    9.6689    0.0000 C   0  0
   13.3059   10.0876    0.0000 C   0  0
   12.5748   10.0876    0.0000 C   0  0
   11.8437    9.6689    0.0000 C   0  0
   11.1127   10.0876    0.0000 C   0  0
   10.3816   10.0876    0.0000 C   0  0
    9.6505    9.6689    0.0000 C   0  0
    8.9194   10.0876    0.0000 C   0  0
    8.1883    9.6689    0.0000 C   0  0
    7.4572   10.0876    0.0000 C   0  0
    6.7262    9.6689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011672

> <Synonyms>
LMGL03011672

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011672

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24356

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6585    7.3863    0.0000 C   0  0
   19.9373    6.9711    0.0000 C   0  0  1  0  0  0
   19.2165    7.3863    0.0000 C   0  0
   18.4953    6.9711    0.0000 O   0  0
   17.7745    7.3863    0.0000 C   0  0
   17.7745    8.2196    0.0000 O   0  0
   19.5207    6.2502    0.0000 O   0  0
   18.7997    5.8335    0.0000 C   0  0
   18.7997    5.0000    0.0000 O   0  0
   18.0788    6.2502    0.0000 C   0  0
   17.0535    6.9711    0.0000 C   0  0
   20.6585    8.2189    0.0000 O   0  0
   21.2472    8.8076    0.0000 C   0  0
   21.2472    9.6402    0.0000 C   0  0
   21.9682    8.3912    0.0000 O   0  0
   17.3523    5.8335    0.0000 C   0  0
   16.6257    6.2502    0.0000 C   0  0
   15.8991    5.8335    0.0000 C   0  0
   15.1725    6.2502    0.0000 C   0  0
   14.4459    5.8335    0.0000 C   0  0
   13.7193    6.2502    0.0000 C   0  0
   12.9927    6.2502    0.0000 C   0  0
   12.2661    5.8335    0.0000 C   0  0
   11.5395    6.2502    0.0000 C   0  0
   10.8129    6.2502    0.0000 C   0  0
   10.0863    5.8335    0.0000 C   0  0
    9.3596    6.2502    0.0000 C   0  0
    8.6330    6.2502    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2502    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2502    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3270    7.3863    0.0000 C   0  0
   15.6004    6.9711    0.0000 C   0  0
   14.8738    7.3863    0.0000 C   0  0
   14.1472    6.9711    0.0000 C   0  0
   13.4206    7.3863    0.0000 C   0  0
   12.6940    6.9711    0.0000 C   0  0
   11.9674    7.3863    0.0000 C   0  0
   11.2408    6.9711    0.0000 C   0  0
   10.5141    7.3863    0.0000 C   0  0
    9.7875    6.9711    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5212   10.0565    0.0000 C   0  0
   19.7945    9.6403    0.0000 C   0  0
   19.0679   10.0565    0.0000 C   0  0
   18.3413    9.6403    0.0000 C   0  0
   17.6147   10.0565    0.0000 C   0  0
   16.8881   10.0565    0.0000 C   0  0
   16.1615    9.6403    0.0000 C   0  0
   15.4349   10.0565    0.0000 C   0  0
   14.7083   10.0565    0.0000 C   0  0
   13.9817    9.6403    0.0000 C   0  0
   13.2551   10.0565    0.0000 C   0  0
   12.5285   10.0565    0.0000 C   0  0
   11.8019    9.6403    0.0000 C   0  0
   11.0752   10.0565    0.0000 C   0  0
   10.3486   10.0565    0.0000 C   0  0
    9.6220    9.6403    0.0000 C   0  0
    8.8954   10.0565    0.0000 C   0  0
    8.1688    9.6403    0.0000 C   0  0
    7.4422   10.0565    0.0000 C   0  0
    6.7156    9.6403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011673

> <Synonyms>
LMGL03011673

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011673

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24357

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6583    7.3863    0.0000 C   0  0
   19.9371    6.9711    0.0000 C   0  0  1  0  0  0
   19.2163    7.3863    0.0000 C   0  0
   18.4952    6.9711    0.0000 O   0  0
   17.7743    7.3863    0.0000 C   0  0
   17.7743    8.2195    0.0000 O   0  0
   19.5205    6.2502    0.0000 O   0  0
   18.7995    5.8335    0.0000 C   0  0
   18.7995    5.0000    0.0000 O   0  0
   18.0787    6.2502    0.0000 C   0  0
   17.0534    6.9711    0.0000 C   0  0
   20.6583    8.2188    0.0000 O   0  0
   21.2469    8.8076    0.0000 C   0  0
   21.2469    9.6401    0.0000 C   0  0
   21.9680    8.3912    0.0000 O   0  0
   17.3522    5.8335    0.0000 C   0  0
   16.6256    6.2502    0.0000 C   0  0
   15.8990    5.8335    0.0000 C   0  0
   15.1724    6.2502    0.0000 C   0  0
   14.4458    5.8335    0.0000 C   0  0
   13.7192    6.2502    0.0000 C   0  0
   12.9926    5.8335    0.0000 C   0  0
   12.2660    6.2502    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2502    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
   16.3269    7.3863    0.0000 C   0  0
   15.6003    6.9711    0.0000 C   0  0
   14.8737    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    7.3863    0.0000 C   0  0
   10.5141    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    6.9711    0.0000 C   0  0
    8.3343    7.3863    0.0000 C   0  0
    7.6077    6.9711    0.0000 C   0  0
    6.8811    7.3863    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3863    0.0000 C   0  0
   20.5209   10.0564    0.0000 C   0  0
   19.7943    9.6402    0.0000 C   0  0
   19.0678   10.0564    0.0000 C   0  0
   18.3412    9.6402    0.0000 C   0  0
   17.6146   10.0564    0.0000 C   0  0
   16.8880   10.0564    0.0000 C   0  0
   16.1614    9.6402    0.0000 C   0  0
   15.4348   10.0564    0.0000 C   0  0
   14.7082   10.0564    0.0000 C   0  0
   13.9816    9.6402    0.0000 C   0  0
   13.2550   10.0564    0.0000 C   0  0
   12.5284   10.0564    0.0000 C   0  0
   11.8018    9.6402    0.0000 C   0  0
   11.0752   10.0564    0.0000 C   0  0
   10.3486   10.0564    0.0000 C   0  0
    9.6220    9.6402    0.0000 C   0  0
    8.8954   10.0564    0.0000 C   0  0
    8.1688    9.6402    0.0000 C   0  0
    7.4422   10.0564    0.0000 C   0  0
    6.7156    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011674

> <Synonyms>
LMGL03011674

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011674

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24358

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6581    7.3862    0.0000 C   0  0
   19.9369    6.9711    0.0000 C   0  0  1  0  0  0
   19.2161    7.3862    0.0000 C   0  0
   18.4950    6.9711    0.0000 O   0  0
   17.7741    7.3862    0.0000 C   0  0
   17.7741    8.2195    0.0000 O   0  0
   19.5203    6.2501    0.0000 O   0  0
   18.7993    5.8335    0.0000 C   0  0
   18.7993    5.0000    0.0000 O   0  0
   18.0785    6.2501    0.0000 C   0  0
   17.0532    6.9711    0.0000 C   0  0
   20.6581    8.2188    0.0000 O   0  0
   21.2467    8.8075    0.0000 C   0  0
   21.2467    9.6401    0.0000 C   0  0
   21.9678    8.3912    0.0000 O   0  0
   17.3520    5.8335    0.0000 C   0  0
   16.6254    6.2501    0.0000 C   0  0
   15.8988    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8335    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3267    7.3862    0.0000 C   0  0
   15.6001    6.9711    0.0000 C   0  0
   14.8735    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4204    7.3862    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3862    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5207   10.0564    0.0000 C   0  0
   19.7942    9.6402    0.0000 C   0  0
   19.0676   10.0564    0.0000 C   0  0
   18.3410    9.6402    0.0000 C   0  0
   17.6144   10.0564    0.0000 C   0  0
   16.8878   10.0564    0.0000 C   0  0
   16.1612    9.6402    0.0000 C   0  0
   15.4346   10.0564    0.0000 C   0  0
   14.7080   10.0564    0.0000 C   0  0
   13.9814    9.6402    0.0000 C   0  0
   13.2549   10.0564    0.0000 C   0  0
   12.5283   10.0564    0.0000 C   0  0
   11.8017    9.6402    0.0000 C   0  0
   11.0751   10.0564    0.0000 C   0  0
   10.3485   10.0564    0.0000 C   0  0
    9.6219    9.6402    0.0000 C   0  0
    8.8953   10.0564    0.0000 C   0  0
    8.1687    9.6402    0.0000 C   0  0
    7.4421   10.0564    0.0000 C   0  0
    6.7156    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011675

> <Synonyms>
LMGL03011675

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011675

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24359

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6579    7.3862    0.0000 C   0  0
   19.9368    6.9710    0.0000 C   0  0  1  0  0  0
   19.2159    7.3862    0.0000 C   0  0
   18.4948    6.9710    0.0000 O   0  0
   17.7740    7.3862    0.0000 C   0  0
   17.7740    8.2195    0.0000 O   0  0
   19.5201    6.2501    0.0000 O   0  0
   18.7992    5.8334    0.0000 C   0  0
   18.7992    5.0000    0.0000 O   0  0
   18.0783    6.2501    0.0000 C   0  0
   17.0530    6.9710    0.0000 C   0  0
   20.6579    8.2187    0.0000 O   0  0
   21.2465    8.8075    0.0000 C   0  0
   21.2465    9.6400    0.0000 C   0  0
   21.9675    8.3911    0.0000 O   0  0
   17.3518    5.8334    0.0000 C   0  0
   16.6253    6.2501    0.0000 C   0  0
   15.8987    5.8334    0.0000 C   0  0
   15.1721    6.2501    0.0000 C   0  0
   14.4455    5.8334    0.0000 C   0  0
   13.7189    6.2501    0.0000 C   0  0
   12.9924    5.8334    0.0000 C   0  0
   12.2658    6.2501    0.0000 C   0  0
   11.5392    5.8334    0.0000 C   0  0
   10.8126    6.2501    0.0000 C   0  0
   10.0861    5.8334    0.0000 C   0  0
    9.3595    6.2501    0.0000 C   0  0
    8.6329    5.8334    0.0000 C   0  0
    7.9063    6.2501    0.0000 C   0  0
    7.1797    5.8334    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8334    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   16.3266    7.3862    0.0000 C   0  0
   15.6000    6.9710    0.0000 C   0  0
   14.8734    7.3862    0.0000 C   0  0
   14.1468    6.9710    0.0000 C   0  0
   13.4202    7.3862    0.0000 C   0  0
   12.6937    6.9710    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2405    7.3862    0.0000 C   0  0
   10.5139    6.9710    0.0000 C   0  0
    9.7873    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9710    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8810    7.3862    0.0000 C   0  0
    6.1545    6.9710    0.0000 C   0  0
    5.4279    7.3862    0.0000 C   0  0
   20.5205   10.0563    0.0000 C   0  0
   19.7940    9.6401    0.0000 C   0  0
   19.0674   10.0563    0.0000 C   0  0
   18.3408    9.6401    0.0000 C   0  0
   17.6142   10.0563    0.0000 C   0  0
   16.8876   10.0563    0.0000 C   0  0
   16.1611    9.6401    0.0000 C   0  0
   15.4345   10.0563    0.0000 C   0  0
   14.7079   10.0563    0.0000 C   0  0
   13.9813    9.6401    0.0000 C   0  0
   13.2547   10.0563    0.0000 C   0  0
   12.5282   10.0563    0.0000 C   0  0
   11.8016    9.6401    0.0000 C   0  0
   11.0750   10.0563    0.0000 C   0  0
   10.3484   10.0563    0.0000 C   0  0
    9.6219    9.6401    0.0000 C   0  0
    8.8953   10.0563    0.0000 C   0  0
    8.1687    9.6401    0.0000 C   0  0
    7.4421   10.0563    0.0000 C   0  0
    6.7155    9.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011676

> <Synonyms>
LMGL03011676

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011676

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24360

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8646    7.3725    0.0000 C   0  0
   20.1476    6.9597    0.0000 C   0  0  1  0  0  0
   19.4310    7.3725    0.0000 C   0  0
   18.7140    6.9597    0.0000 O   0  0
   17.9973    7.3725    0.0000 C   0  0
   17.9973    8.2009    0.0000 O   0  0
   19.7334    6.2429    0.0000 O   0  0
   19.0166    5.8286    0.0000 C   0  0
   19.0166    5.0000    0.0000 O   0  0
   18.2999    6.2429    0.0000 C   0  0
   17.2806    6.9597    0.0000 C   0  0
   20.8646    8.2002    0.0000 O   0  0
   21.4499    8.7855    0.0000 C   0  0
   21.4499    9.6133    0.0000 C   0  0
   22.1667    8.3716    0.0000 O   0  0
   17.5776    5.8286    0.0000 C   0  0
   16.8552    6.2429    0.0000 C   0  0
   16.1329    5.8286    0.0000 C   0  0
   15.4105    6.2429    0.0000 C   0  0
   14.6881    5.8286    0.0000 C   0  0
   13.9657    6.2429    0.0000 C   0  0
   13.2433    5.8286    0.0000 C   0  0
   12.5209    6.2429    0.0000 C   0  0
   11.7985    5.8286    0.0000 C   0  0
   11.0761    6.2429    0.0000 C   0  0
   10.3537    5.8286    0.0000 C   0  0
    9.6313    6.2429    0.0000 C   0  0
    8.9089    5.8286    0.0000 C   0  0
    8.1865    6.2429    0.0000 C   0  0
    7.4642    5.8286    0.0000 C   0  0
    6.7418    6.2429    0.0000 C   0  0
    6.0194    5.8286    0.0000 C   0  0
   16.5583    7.3725    0.0000 C   0  0
   15.8359    6.9597    0.0000 C   0  0
   15.1135    7.3725    0.0000 C   0  0
   14.3911    6.9597    0.0000 C   0  0
   13.6687    7.3725    0.0000 C   0  0
   12.9463    6.9597    0.0000 C   0  0
   12.2239    7.3725    0.0000 C   0  0
   11.5015    6.9597    0.0000 C   0  0
   10.7791    7.3725    0.0000 C   0  0
   10.0567    6.9597    0.0000 C   0  0
    9.3343    7.3725    0.0000 C   0  0
    8.6120    6.9597    0.0000 C   0  0
    7.8896    7.3725    0.0000 C   0  0
    7.1672    6.9597    0.0000 C   0  0
    6.4448    7.3725    0.0000 C   0  0
    5.7224    6.9597    0.0000 C   0  0
    5.0000    7.3725    0.0000 C   0  0
   20.7281   10.0271    0.0000 C   0  0
   20.0057    9.6134    0.0000 C   0  0
   19.2833   10.0271    0.0000 C   0  0
   18.5609    9.6134    0.0000 C   0  0
   17.8385   10.0271    0.0000 C   0  0
   17.1161   10.0271    0.0000 C   0  0
   16.3937    9.6134    0.0000 C   0  0
   15.6713   10.0271    0.0000 C   0  0
   14.9489   10.0271    0.0000 C   0  0
   14.2265    9.6134    0.0000 C   0  0
   13.5042   10.0271    0.0000 C   0  0
   12.7818   10.0271    0.0000 C   0  0
   12.0594    9.6134    0.0000 C   0  0
   11.3370   10.0271    0.0000 C   0  0
   10.6146   10.0271    0.0000 C   0  0
    9.8922    9.6134    0.0000 C   0  0
    9.1698   10.0271    0.0000 C   0  0
    8.4474    9.6134    0.0000 C   0  0
    7.7250   10.0271    0.0000 C   0  0
    7.0026    9.6134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011677

> <Synonyms>
LMGL03011677

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011677

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24361

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0447    7.3770    0.0000 C   0  0
   21.3264    6.9634    0.0000 C   0  0  1  0  0  0
   20.6084    7.3770    0.0000 C   0  0
   19.8900    6.9634    0.0000 O   0  0
   19.1720    7.3770    0.0000 C   0  0
   19.1720    8.2070    0.0000 O   0  0
   20.9113    6.2453    0.0000 O   0  0
   20.1932    5.8302    0.0000 C   0  0
   20.1932    5.0000    0.0000 O   0  0
   19.4752    6.2453    0.0000 C   0  0
   18.4538    6.9634    0.0000 C   0  0
   22.0447    8.2063    0.0000 O   0  0
   22.6311    8.7927    0.0000 C   0  0
   22.6311    9.6220    0.0000 C   0  0
   23.3493    8.3780    0.0000 O   0  0
   18.7515    5.8302    0.0000 C   0  0
   18.0277    6.2453    0.0000 C   0  0
   17.3040    5.8302    0.0000 C   0  0
   16.5802    6.2453    0.0000 C   0  0
   15.8564    5.8302    0.0000 C   0  0
   15.1327    6.2453    0.0000 C   0  0
   14.4089    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9614    5.8302    0.0000 C   0  0
   12.2376    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7901    6.2453    0.0000 C   0  0
   10.0663    5.8302    0.0000 C   0  0
    9.3426    6.2453    0.0000 C   0  0
    8.6188    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4475    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   17.7302    7.3770    0.0000 C   0  0
   17.0064    6.9634    0.0000 C   0  0
   16.2827    7.3770    0.0000 C   0  0
   15.5589    6.9634    0.0000 C   0  0
   14.8351    7.3770    0.0000 C   0  0
   14.1114    6.9634    0.0000 C   0  0
   13.3876    7.3770    0.0000 C   0  0
   12.6638    6.9634    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2163    6.9634    0.0000 C   0  0
   10.4926    7.3770    0.0000 C   0  0
    9.7688    6.9634    0.0000 C   0  0
    9.0450    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
   21.9079   10.0367    0.0000 C   0  0
   21.1841    9.6221    0.0000 C   0  0
   20.4604   10.0367    0.0000 C   0  0
   19.7366    9.6221    0.0000 C   0  0
   19.0129   10.0367    0.0000 C   0  0
   18.2891   10.0367    0.0000 C   0  0
   17.5653    9.6221    0.0000 C   0  0
   16.8416   10.0367    0.0000 C   0  0
   16.1178   10.0367    0.0000 C   0  0
   15.3940    9.6221    0.0000 C   0  0
   14.6703   10.0367    0.0000 C   0  0
   13.9465   10.0367    0.0000 C   0  0
   13.2228    9.6221    0.0000 C   0  0
   12.4990   10.0367    0.0000 C   0  0
   11.7752   10.0367    0.0000 C   0  0
   11.0515    9.6221    0.0000 C   0  0
   10.3277   10.0367    0.0000 C   0  0
    9.6039   10.0367    0.0000 C   0  0
    8.8802    9.6221    0.0000 C   0  0
    8.1564   10.0367    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011678

> <Synonyms>
LMGL03011678

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011678

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24362

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.3557    7.3820    0.0000 C   0  0
   20.6358    6.9676    0.0000 C   0  0  1  0  0  0
   19.9163    7.3820    0.0000 C   0  0
   19.1964    6.9676    0.0000 O   0  0
   18.4768    7.3820    0.0000 C   0  0
   18.4768    8.2138    0.0000 O   0  0
   20.2199    6.2479    0.0000 O   0  0
   19.5002    5.8320    0.0000 C   0  0
   19.5002    5.0000    0.0000 O   0  0
   18.7807    6.2479    0.0000 C   0  0
   17.7572    6.9676    0.0000 C   0  0
   21.3557    8.2131    0.0000 O   0  0
   21.9433    8.8008    0.0000 C   0  0
   21.9433    9.6319    0.0000 C   0  0
   22.6631    8.3852    0.0000 O   0  0
   18.0555    5.8320    0.0000 C   0  0
   17.3302    6.2479    0.0000 C   0  0
   16.6049    5.8320    0.0000 C   0  0
   15.8796    6.2479    0.0000 C   0  0
   15.1542    5.8320    0.0000 C   0  0
   14.4289    6.2479    0.0000 C   0  0
   13.7036    5.8320    0.0000 C   0  0
   12.9783    6.2479    0.0000 C   0  0
   12.2530    5.8320    0.0000 C   0  0
   11.5277    6.2479    0.0000 C   0  0
   10.8024    5.8320    0.0000 C   0  0
   10.0771    6.2479    0.0000 C   0  0
    9.3518    5.8320    0.0000 C   0  0
    8.6265    6.2479    0.0000 C   0  0
    7.9012    5.8320    0.0000 C   0  0
    7.1759    6.2479    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2479    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   17.0320    7.3820    0.0000 C   0  0
   16.3067    6.9676    0.0000 C   0  0
   15.5814    7.3820    0.0000 C   0  0
   14.8561    6.9676    0.0000 C   0  0
   14.1308    7.3820    0.0000 C   0  0
   13.4055    6.9676    0.0000 C   0  0
   12.6802    7.3820    0.0000 C   0  0
   11.9549    7.3820    0.0000 C   0  0
   11.2296    6.9676    0.0000 C   0  0
   10.5042    7.3820    0.0000 C   0  0
    9.7789    6.9676    0.0000 C   0  0
    9.0536    7.3820    0.0000 C   0  0
    8.3283    6.9676    0.0000 C   0  0
    7.6030    7.3820    0.0000 C   0  0
   21.2186   10.0474    0.0000 C   0  0
   20.4933    9.6320    0.0000 C   0  0
   19.7680   10.0474    0.0000 C   0  0
   19.0427    9.6320    0.0000 C   0  0
   18.3174   10.0474    0.0000 C   0  0
   17.5921   10.0474    0.0000 C   0  0
   16.8668    9.6320    0.0000 C   0  0
   16.1415   10.0474    0.0000 C   0  0
   15.4162   10.0474    0.0000 C   0  0
   14.6909    9.6320    0.0000 C   0  0
   13.9656   10.0474    0.0000 C   0  0
   13.2403   10.0474    0.0000 C   0  0
   12.5149    9.6320    0.0000 C   0  0
   11.7896   10.0474    0.0000 C   0  0
   11.0643   10.0474    0.0000 C   0  0
   10.3390    9.6320    0.0000 C   0  0
    9.6137   10.0474    0.0000 C   0  0
    8.8884   10.0474    0.0000 C   0  0
    8.1631    9.6320    0.0000 C   0  0
    7.4378   10.0474    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011679

> <Synonyms>
LMGL03011679

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011679

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24363

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7553    7.4011    0.0000 C   0  0
   20.0297    6.9833    0.0000 C   0  0  1  0  0  0
   19.3044    7.4011    0.0000 C   0  0
   18.5787    6.9833    0.0000 O   0  0
   17.8534    7.4011    0.0000 C   0  0
   17.8534    8.2395    0.0000 O   0  0
   19.6104    6.2579    0.0000 O   0  0
   18.8850    5.8386    0.0000 C   0  0
   18.8850    5.0000    0.0000 O   0  0
   18.1597    6.2579    0.0000 C   0  0
   17.1280    6.9833    0.0000 C   0  0
   20.7553    8.2388    0.0000 O   0  0
   21.3476    8.8312    0.0000 C   0  0
   21.3476    9.6689    0.0000 C   0  0
   22.0731    8.4122    0.0000 O   0  0
   17.4287    5.8386    0.0000 C   0  0
   16.6976    6.2579    0.0000 C   0  0
   15.9665    5.8386    0.0000 C   0  0
   15.2354    5.8386    0.0000 C   0  0
   14.5043    6.2579    0.0000 C   0  0
   13.7732    5.8386    0.0000 C   0  0
   13.0421    5.8386    0.0000 C   0  0
   12.3110    6.2579    0.0000 C   0  0
   11.5799    5.8386    0.0000 C   0  0
   10.8488    5.8386    0.0000 C   0  0
   10.1177    6.2579    0.0000 C   0  0
    9.3866    5.8386    0.0000 C   0  0
    8.6555    5.8386    0.0000 C   0  0
    7.9244    6.2579    0.0000 C   0  0
    7.1933    5.8386    0.0000 C   0  0
    6.4622    5.8386    0.0000 C   0  0
    5.7311    6.2579    0.0000 C   0  0
    5.0000    5.8386    0.0000 C   0  0
   16.3970    7.4011    0.0000 C   0  0
   15.6659    6.9833    0.0000 C   0  0
   14.9348    7.4011    0.0000 C   0  0
   14.2037    6.9833    0.0000 C   0  0
   13.4726    7.4011    0.0000 C   0  0
   12.7415    6.9833    0.0000 C   0  0
   12.0104    7.4011    0.0000 C   0  0
   11.2793    6.9833    0.0000 C   0  0
   10.5482    7.4011    0.0000 C   0  0
    9.8171    6.9833    0.0000 C   0  0
    9.0860    7.4011    0.0000 C   0  0
    8.3549    6.9833    0.0000 C   0  0
    7.6238    7.4011    0.0000 C   0  0
    6.8927    6.9833    0.0000 C   0  0
    6.1616    7.4011    0.0000 C   0  0
   20.6171   10.0877    0.0000 C   0  0
   19.8860    9.6690    0.0000 C   0  0
   19.1549   10.0877    0.0000 C   0  0
   18.4238    9.6690    0.0000 C   0  0
   17.6927   10.0877    0.0000 C   0  0
   16.9616   10.0877    0.0000 C   0  0
   16.2305    9.6690    0.0000 C   0  0
   15.4994   10.0877    0.0000 C   0  0
   14.7683   10.0877    0.0000 C   0  0
   14.0372    9.6690    0.0000 C   0  0
   13.3061   10.0877    0.0000 C   0  0
   12.5750   10.0877    0.0000 C   0  0
   11.8439    9.6690    0.0000 C   0  0
   11.1128   10.0877    0.0000 C   0  0
   10.3817   10.0877    0.0000 C   0  0
    9.6506    9.6690    0.0000 C   0  0
    8.9195   10.0877    0.0000 C   0  0
    8.1884   10.0877    0.0000 C   0  0
    7.4573    9.6690    0.0000 C   0  0
    6.7262   10.0877    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011680

> <Synonyms>
LMGL03011680

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011680

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24364

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7551    7.4010    0.0000 C   0  0
   20.0295    6.9833    0.0000 C   0  0  1  0  0  0
   19.3042    7.4010    0.0000 C   0  0
   18.5786    6.9833    0.0000 O   0  0
   17.8533    7.4010    0.0000 C   0  0
   17.8533    8.2394    0.0000 O   0  0
   19.6102    6.2579    0.0000 O   0  0
   18.8848    5.8386    0.0000 C   0  0
   18.8848    5.0000    0.0000 O   0  0
   18.1595    6.2579    0.0000 C   0  0
   17.1279    6.9833    0.0000 C   0  0
   20.7551    8.2387    0.0000 O   0  0
   21.3474    8.8311    0.0000 C   0  0
   21.3474    9.6688    0.0000 C   0  0
   22.0729    8.4122    0.0000 O   0  0
   17.4285    5.8386    0.0000 C   0  0
   16.6974    6.2579    0.0000 C   0  0
   15.9663    5.8386    0.0000 C   0  0
   15.2352    5.8386    0.0000 C   0  0
   14.5042    6.2579    0.0000 C   0  0
   13.7731    5.8386    0.0000 C   0  0
   13.0420    5.8386    0.0000 C   0  0
   12.3109    6.2579    0.0000 C   0  0
   11.5798    5.8386    0.0000 C   0  0
   10.8487    5.8386    0.0000 C   0  0
   10.1176    6.2579    0.0000 C   0  0
    9.3865    5.8386    0.0000 C   0  0
    8.6554    5.8386    0.0000 C   0  0
    7.9244    6.2579    0.0000 C   0  0
    7.1933    5.8386    0.0000 C   0  0
    6.4622    6.2579    0.0000 C   0  0
    5.7311    5.8386    0.0000 C   0  0
    5.0000    6.2579    0.0000 C   0  0
   16.3969    7.4010    0.0000 C   0  0
   15.6658    6.9833    0.0000 C   0  0
   14.9347    7.4010    0.0000 C   0  0
   14.2036    6.9833    0.0000 C   0  0
   13.4725    7.4010    0.0000 C   0  0
   12.7414    6.9833    0.0000 C   0  0
   12.0103    7.4010    0.0000 C   0  0
   11.2792    7.4010    0.0000 C   0  0
   10.5482    6.9833    0.0000 C   0  0
    9.8171    7.4010    0.0000 C   0  0
    9.0860    6.9833    0.0000 C   0  0
    8.3549    7.4010    0.0000 C   0  0
    7.6238    6.9833    0.0000 C   0  0
    6.8927    7.4010    0.0000 C   0  0
    6.1616    6.9833    0.0000 C   0  0
   20.6169   10.0877    0.0000 C   0  0
   19.8858    9.6689    0.0000 C   0  0
   19.1547   10.0877    0.0000 C   0  0
   18.4236    9.6689    0.0000 C   0  0
   17.6925   10.0877    0.0000 C   0  0
   16.9614   10.0877    0.0000 C   0  0
   16.2303    9.6689    0.0000 C   0  0
   15.4993   10.0877    0.0000 C   0  0
   14.7682   10.0877    0.0000 C   0  0
   14.0371    9.6689    0.0000 C   0  0
   13.3060   10.0877    0.0000 C   0  0
   12.5749   10.0877    0.0000 C   0  0
   11.8438    9.6689    0.0000 C   0  0
   11.1127   10.0877    0.0000 C   0  0
   10.3816   10.0877    0.0000 C   0  0
    9.6505    9.6689    0.0000 C   0  0
    8.9194   10.0877    0.0000 C   0  0
    8.1884   10.0877    0.0000 C   0  0
    7.4573    9.6689    0.0000 C   0  0
    6.7262   10.0877    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011681

> <Synonyms>
LMGL03011681

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011681

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24365

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7549    7.4010    0.0000 C   0  0
   20.0293    6.9833    0.0000 C   0  0  1  0  0  0
   19.3040    7.4010    0.0000 C   0  0
   18.5784    6.9833    0.0000 O   0  0
   17.8531    7.4010    0.0000 C   0  0
   17.8531    8.2394    0.0000 O   0  0
   19.6100    6.2579    0.0000 O   0  0
   18.8846    5.8386    0.0000 C   0  0
   18.8846    5.0000    0.0000 O   0  0
   18.1593    6.2579    0.0000 C   0  0
   17.1277    6.9833    0.0000 C   0  0
   20.7549    8.2387    0.0000 O   0  0
   21.3471    8.8311    0.0000 C   0  0
   21.3471    9.6688    0.0000 C   0  0
   22.0726    8.4121    0.0000 O   0  0
   17.4283    5.8386    0.0000 C   0  0
   16.6973    6.2579    0.0000 C   0  0
   15.9662    5.8386    0.0000 C   0  0
   15.2351    6.2579    0.0000 C   0  0
   14.5040    5.8386    0.0000 C   0  0
   13.7729    6.2579    0.0000 C   0  0
   13.0419    6.2579    0.0000 C   0  0
   12.3108    5.8386    0.0000 C   0  0
   11.5797    6.2579    0.0000 C   0  0
   10.8486    6.2579    0.0000 C   0  0
   10.1176    5.8386    0.0000 C   0  0
    9.3865    6.2579    0.0000 C   0  0
    8.6554    6.2579    0.0000 C   0  0
    7.9243    5.8386    0.0000 C   0  0
    7.1932    6.2579    0.0000 C   0  0
    6.4622    5.8386    0.0000 C   0  0
    5.7311    6.2579    0.0000 C   0  0
    5.0000    5.8386    0.0000 C   0  0
   16.3967    7.4010    0.0000 C   0  0
   15.6656    6.9833    0.0000 C   0  0
   14.9346    7.4010    0.0000 C   0  0
   14.2035    6.9833    0.0000 C   0  0
   13.4724    7.4010    0.0000 C   0  0
   12.7413    6.9833    0.0000 C   0  0
   12.0102    7.4010    0.0000 C   0  0
   11.2792    7.4010    0.0000 C   0  0
   10.5481    6.9833    0.0000 C   0  0
    9.8170    7.4010    0.0000 C   0  0
    9.0859    7.4010    0.0000 C   0  0
    8.3548    6.9833    0.0000 C   0  0
    7.6238    7.4010    0.0000 C   0  0
    6.8927    6.9833    0.0000 C   0  0
    6.1616    7.4010    0.0000 C   0  0
   20.6167   10.0876    0.0000 C   0  0
   19.8856    9.6689    0.0000 C   0  0
   19.1545   10.0876    0.0000 C   0  0
   18.4234    9.6689    0.0000 C   0  0
   17.6923   10.0876    0.0000 C   0  0
   16.9613   10.0876    0.0000 C   0  0
   16.2302    9.6689    0.0000 C   0  0
   15.4991   10.0876    0.0000 C   0  0
   14.7680   10.0876    0.0000 C   0  0
   14.0370    9.6689    0.0000 C   0  0
   13.3059   10.0876    0.0000 C   0  0
   12.5748   10.0876    0.0000 C   0  0
   11.8437    9.6689    0.0000 C   0  0
   11.1126   10.0876    0.0000 C   0  0
   10.3816   10.0876    0.0000 C   0  0
    9.6505    9.6689    0.0000 C   0  0
    8.9194   10.0876    0.0000 C   0  0
    8.1883   10.0876    0.0000 C   0  0
    7.4572    9.6689    0.0000 C   0  0
    6.7262   10.0876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011682

> <Synonyms>
LMGL03011682

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011682

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24366

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6584    7.3863    0.0000 C   0  0
   19.9373    6.9711    0.0000 C   0  0  1  0  0  0
   19.2164    7.3863    0.0000 C   0  0
   18.4953    6.9711    0.0000 O   0  0
   17.7744    7.3863    0.0000 C   0  0
   17.7744    8.2196    0.0000 O   0  0
   19.5206    6.2502    0.0000 O   0  0
   18.7996    5.8335    0.0000 C   0  0
   18.7996    5.0000    0.0000 O   0  0
   18.0788    6.2502    0.0000 C   0  0
   17.0535    6.9711    0.0000 C   0  0
   20.6584    8.2189    0.0000 O   0  0
   21.2471    8.8076    0.0000 C   0  0
   21.2471    9.6402    0.0000 C   0  0
   21.9681    8.3912    0.0000 O   0  0
   17.3523    5.8335    0.0000 C   0  0
   16.6257    6.2502    0.0000 C   0  0
   15.8991    5.8335    0.0000 C   0  0
   15.1725    6.2502    0.0000 C   0  0
   14.4459    5.8335    0.0000 C   0  0
   13.7193    6.2502    0.0000 C   0  0
   12.9927    5.8335    0.0000 C   0  0
   12.2660    6.2502    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2502    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
   16.3270    7.3863    0.0000 C   0  0
   15.6004    6.9711    0.0000 C   0  0
   14.8737    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    6.9711    0.0000 C   0  0
   10.5141    7.3863    0.0000 C   0  0
    9.7875    6.9711    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5211   10.0565    0.0000 C   0  0
   19.7945    9.6403    0.0000 C   0  0
   19.0679   10.0565    0.0000 C   0  0
   18.3413    9.6403    0.0000 C   0  0
   17.6147   10.0565    0.0000 C   0  0
   16.8881   10.0565    0.0000 C   0  0
   16.1615    9.6403    0.0000 C   0  0
   15.4349   10.0565    0.0000 C   0  0
   14.7082   10.0565    0.0000 C   0  0
   13.9816    9.6403    0.0000 C   0  0
   13.2550   10.0565    0.0000 C   0  0
   12.5284   10.0565    0.0000 C   0  0
   11.8018    9.6403    0.0000 C   0  0
   11.0752   10.0565    0.0000 C   0  0
   10.3486   10.0565    0.0000 C   0  0
    9.6220    9.6403    0.0000 C   0  0
    8.8954   10.0565    0.0000 C   0  0
    8.1688   10.0565    0.0000 C   0  0
    7.4422    9.6403    0.0000 C   0  0
    6.7156   10.0565    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011683

> <Synonyms>
LMGL03011683

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011683

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24367

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6582    7.3863    0.0000 C   0  0
   19.9371    6.9711    0.0000 C   0  0  1  0  0  0
   19.2162    7.3863    0.0000 C   0  0
   18.4951    6.9711    0.0000 O   0  0
   17.7742    7.3863    0.0000 C   0  0
   17.7742    8.2195    0.0000 O   0  0
   19.5204    6.2501    0.0000 O   0  0
   18.7995    5.8335    0.0000 C   0  0
   18.7995    5.0000    0.0000 O   0  0
   18.0786    6.2501    0.0000 C   0  0
   17.0533    6.9711    0.0000 C   0  0
   20.6582    8.2188    0.0000 O   0  0
   21.2469    8.8076    0.0000 C   0  0
   21.2469    9.6401    0.0000 C   0  0
   21.9679    8.3912    0.0000 O   0  0
   17.3521    5.8335    0.0000 C   0  0
   16.6255    6.2501    0.0000 C   0  0
   15.8989    5.8335    0.0000 C   0  0
   15.1723    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    5.8335    0.0000 C   0  0
   12.2660    6.2501    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2501    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    6.2501    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3268    7.3863    0.0000 C   0  0
   15.6002    6.9711    0.0000 C   0  0
   14.8736    7.3863    0.0000 C   0  0
   14.1470    6.9711    0.0000 C   0  0
   13.4204    7.3863    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3863    0.0000 C   0  0
   11.2406    7.3863    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    6.9711    0.0000 C   0  0
    8.3343    7.3863    0.0000 C   0  0
    7.6077    6.9711    0.0000 C   0  0
    6.8811    7.3863    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3863    0.0000 C   0  0
   20.5209   10.0564    0.0000 C   0  0
   19.7943    9.6402    0.0000 C   0  0
   19.0677   10.0564    0.0000 C   0  0
   18.3411    9.6402    0.0000 C   0  0
   17.6145   10.0564    0.0000 C   0  0
   16.8879   10.0564    0.0000 C   0  0
   16.1613    9.6402    0.0000 C   0  0
   15.4347   10.0564    0.0000 C   0  0
   14.7081   10.0564    0.0000 C   0  0
   13.9815    9.6402    0.0000 C   0  0
   13.2549   10.0564    0.0000 C   0  0
   12.5283   10.0564    0.0000 C   0  0
   11.8017    9.6402    0.0000 C   0  0
   11.0751   10.0564    0.0000 C   0  0
   10.3485   10.0564    0.0000 C   0  0
    9.6220    9.6402    0.0000 C   0  0
    8.8954   10.0564    0.0000 C   0  0
    8.1688   10.0564    0.0000 C   0  0
    7.4422    9.6402    0.0000 C   0  0
    6.7156   10.0564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011684

> <Synonyms>
LMGL03011684

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011684

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24368

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6580    7.3862    0.0000 C   0  0
   19.9369    6.9711    0.0000 C   0  0  1  0  0  0
   19.2160    7.3862    0.0000 C   0  0
   18.4949    6.9711    0.0000 O   0  0
   17.7741    7.3862    0.0000 C   0  0
   17.7741    8.2195    0.0000 O   0  0
   19.5202    6.2501    0.0000 O   0  0
   18.7993    5.8335    0.0000 C   0  0
   18.7993    5.0000    0.0000 O   0  0
   18.0784    6.2501    0.0000 C   0  0
   17.0531    6.9711    0.0000 C   0  0
   20.6580    8.2188    0.0000 O   0  0
   21.2467    8.8075    0.0000 C   0  0
   21.2467    9.6401    0.0000 C   0  0
   21.9677    8.3911    0.0000 O   0  0
   17.3520    5.8335    0.0000 C   0  0
   16.6254    6.2501    0.0000 C   0  0
   15.8988    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4456    5.8335    0.0000 C   0  0
   13.7190    6.2501    0.0000 C   0  0
   12.9924    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    6.2501    0.0000 C   0  0
   10.0861    5.8335    0.0000 C   0  0
    9.3595    6.2501    0.0000 C   0  0
    8.6329    5.8335    0.0000 C   0  0
    7.9063    6.2501    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   16.3267    7.3862    0.0000 C   0  0
   15.6001    6.9711    0.0000 C   0  0
   14.8735    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4203    7.3862    0.0000 C   0  0
   12.6937    6.9711    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8810    6.9711    0.0000 C   0  0
    6.1545    7.3862    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5207   10.0563    0.0000 C   0  0
   19.7941    9.6402    0.0000 C   0  0
   19.0675   10.0563    0.0000 C   0  0
   18.3409    9.6402    0.0000 C   0  0
   17.6143   10.0563    0.0000 C   0  0
   16.8877   10.0563    0.0000 C   0  0
   16.1612    9.6402    0.0000 C   0  0
   15.4346   10.0563    0.0000 C   0  0
   14.7080   10.0563    0.0000 C   0  0
   13.9814    9.6402    0.0000 C   0  0
   13.2548   10.0563    0.0000 C   0  0
   12.5282   10.0563    0.0000 C   0  0
   11.8016    9.6402    0.0000 C   0  0
   11.0751   10.0563    0.0000 C   0  0
   10.3485   10.0563    0.0000 C   0  0
    9.6219    9.6402    0.0000 C   0  0
    8.8953   10.0563    0.0000 C   0  0
    8.1687   10.0563    0.0000 C   0  0
    7.4421    9.6402    0.0000 C   0  0
    6.7155   10.0563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011685

> <Synonyms>
LMGL03011685

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011685

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24369

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2636    7.3915    0.0000 C   0  0
   19.5408    6.9754    0.0000 C   0  0  1  0  0  0
   18.8184    7.3915    0.0000 C   0  0
   18.0957    6.9754    0.0000 O   0  0
   17.3733    7.3915    0.0000 C   0  0
   17.3733    8.2265    0.0000 O   0  0
   19.1233    6.2529    0.0000 O   0  0
   18.4007    5.8353    0.0000 C   0  0
   18.4007    5.0000    0.0000 O   0  0
   17.6783    6.2529    0.0000 C   0  0
   16.6508    6.9754    0.0000 C   0  0
   20.2636    8.2258    0.0000 O   0  0
   20.8535    8.8159    0.0000 C   0  0
   20.8535    9.6502    0.0000 C   0  0
   21.5761    8.3986    0.0000 O   0  0
   16.9502    5.8353    0.0000 C   0  0
   16.2221    6.2529    0.0000 C   0  0
   15.4939    5.8353    0.0000 C   0  0
   14.7657    6.2529    0.0000 C   0  0
   14.0375    5.8353    0.0000 C   0  0
   13.3093    6.2529    0.0000 C   0  0
   12.5812    5.8353    0.0000 C   0  0
   11.8530    6.2529    0.0000 C   0  0
   11.1248    5.8353    0.0000 C   0  0
   10.3966    6.2529    0.0000 C   0  0
    9.6684    5.8353    0.0000 C   0  0
    8.9403    6.2529    0.0000 C   0  0
    8.2121    5.8353    0.0000 C   0  0
    7.4839    6.2529    0.0000 C   0  0
    6.7557    5.8353    0.0000 C   0  0
    6.0275    6.2529    0.0000 C   0  0
    5.2994    5.8353    0.0000 C   0  0
   15.9227    7.3915    0.0000 C   0  0
   15.1945    6.9754    0.0000 C   0  0
   14.4663    7.3915    0.0000 C   0  0
   13.7382    6.9754    0.0000 C   0  0
   13.0100    7.3915    0.0000 C   0  0
   12.2818    6.9754    0.0000 C   0  0
   11.5536    7.3915    0.0000 C   0  0
   10.8254    7.3915    0.0000 C   0  0
   10.0973    6.9754    0.0000 C   0  0
    9.3691    7.3915    0.0000 C   0  0
    8.6409    7.3915    0.0000 C   0  0
    7.9127    6.9754    0.0000 C   0  0
    7.1845    7.3915    0.0000 C   0  0
    6.4564    7.3915    0.0000 C   0  0
    5.7282    6.9754    0.0000 C   0  0
    5.0000    7.3915    0.0000 C   0  0
   20.1259   10.0674    0.0000 C   0  0
   19.3977    9.6503    0.0000 C   0  0
   18.6696   10.0674    0.0000 C   0  0
   17.9414    9.6503    0.0000 C   0  0
   17.2132   10.0674    0.0000 C   0  0
   16.4850   10.0674    0.0000 C   0  0
   15.7568    9.6503    0.0000 C   0  0
   15.0287   10.0674    0.0000 C   0  0
   14.3005   10.0674    0.0000 C   0  0
   13.5723    9.6503    0.0000 C   0  0
   12.8441   10.0674    0.0000 C   0  0
   12.1159   10.0674    0.0000 C   0  0
   11.3878    9.6503    0.0000 C   0  0
   10.6596   10.0674    0.0000 C   0  0
    9.9314   10.0674    0.0000 C   0  0
    9.2032    9.6503    0.0000 C   0  0
    8.4750   10.0674    0.0000 C   0  0
    7.7469   10.0674    0.0000 C   0  0
    7.0187    9.6503    0.0000 C   0  0
    6.2905   10.0674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011686

> <Synonyms>
LMGL03011686

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011686

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24370

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.3558    7.3820    0.0000 C   0  0
   20.6360    6.9676    0.0000 C   0  0  1  0  0  0
   19.9164    7.3820    0.0000 C   0  0
   19.1965    6.9676    0.0000 O   0  0
   18.4770    7.3820    0.0000 C   0  0
   18.4770    8.2138    0.0000 O   0  0
   20.2200    6.2479    0.0000 O   0  0
   19.5004    5.8320    0.0000 C   0  0
   19.5004    5.0000    0.0000 O   0  0
   18.7808    6.2479    0.0000 C   0  0
   17.7573    6.9676    0.0000 C   0  0
   21.3558    8.2131    0.0000 O   0  0
   21.9434    8.8008    0.0000 C   0  0
   21.9434    9.6319    0.0000 C   0  0
   22.6632    8.3852    0.0000 O   0  0
   18.0556    5.8320    0.0000 C   0  0
   17.3303    6.2479    0.0000 C   0  0
   16.6050    5.8320    0.0000 C   0  0
   15.8796    6.2479    0.0000 C   0  0
   15.1543    5.8320    0.0000 C   0  0
   14.4290    6.2479    0.0000 C   0  0
   13.7037    5.8320    0.0000 C   0  0
   12.9784    6.2479    0.0000 C   0  0
   12.2531    5.8320    0.0000 C   0  0
   11.5278    6.2479    0.0000 C   0  0
   10.8025    5.8320    0.0000 C   0  0
   10.0772    6.2479    0.0000 C   0  0
    9.3519    5.8320    0.0000 C   0  0
    8.6265    6.2479    0.0000 C   0  0
    7.9012    5.8320    0.0000 C   0  0
    7.1759    6.2479    0.0000 C   0  0
    6.4506    5.8320    0.0000 C   0  0
    5.7253    6.2479    0.0000 C   0  0
    5.0000    5.8320    0.0000 C   0  0
   17.0321    7.3820    0.0000 C   0  0
   16.3068    6.9676    0.0000 C   0  0
   15.5815    7.3820    0.0000 C   0  0
   14.8562    6.9676    0.0000 C   0  0
   14.1308    7.3820    0.0000 C   0  0
   13.4055    6.9676    0.0000 C   0  0
   12.6802    7.3820    0.0000 C   0  0
   11.9549    6.9676    0.0000 C   0  0
   11.2296    7.3820    0.0000 C   0  0
   10.5043    6.9676    0.0000 C   0  0
    9.7790    7.3820    0.0000 C   0  0
    9.0537    6.9676    0.0000 C   0  0
    8.3284    7.3820    0.0000 C   0  0
    7.6031    6.9676    0.0000 C   0  0
   21.2187   10.0475    0.0000 C   0  0
   20.4934    9.6320    0.0000 C   0  0
   19.7681    9.6320    0.0000 C   0  0
   19.0428   10.0475    0.0000 C   0  0
   18.3175    9.6320    0.0000 C   0  0
   17.5922    9.6320    0.0000 C   0  0
   16.8669   10.0475    0.0000 C   0  0
   16.1416    9.6320    0.0000 C   0  0
   15.4163    9.6320    0.0000 C   0  0
   14.6909   10.0475    0.0000 C   0  0
   13.9656    9.6320    0.0000 C   0  0
   13.2403    9.6320    0.0000 C   0  0
   12.5150   10.0475    0.0000 C   0  0
   11.7897    9.6320    0.0000 C   0  0
   11.0644    9.6320    0.0000 C   0  0
   10.3391   10.0475    0.0000 C   0  0
    9.6138    9.6320    0.0000 C   0  0
    8.8885    9.6320    0.0000 C   0  0
    8.1632   10.0475    0.0000 C   0  0
    7.4378    9.6320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011687

> <Synonyms>
LMGL03011687

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011687

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24371

> <Molecular_Formula>
C62H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.81459

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8238    7.4115    0.0000 C   0  0
   20.0950    6.9919    0.0000 C   0  0  1  0  0  0
   19.3666    7.4115    0.0000 C   0  0
   18.6378    6.9919    0.0000 O   0  0
   17.9093    7.4115    0.0000 C   0  0
   17.9093    8.2536    0.0000 O   0  0
   19.6740    6.2634    0.0000 O   0  0
   18.9454    5.8423    0.0000 C   0  0
   18.9454    5.0000    0.0000 O   0  0
   18.2169    6.2634    0.0000 C   0  0
   17.1808    6.9919    0.0000 C   0  0
   20.8238    8.2529    0.0000 O   0  0
   21.4187    8.8478    0.0000 C   0  0
   21.4187    9.6892    0.0000 C   0  0
   22.1474    8.4270    0.0000 O   0  0
   17.4827    5.8423    0.0000 C   0  0
   16.7485    6.2634    0.0000 C   0  0
   16.0142    5.8423    0.0000 C   0  0
   15.2799    5.8423    0.0000 C   0  0
   14.5456    6.2634    0.0000 C   0  0
   13.8113    5.8423    0.0000 C   0  0
   13.0771    5.8423    0.0000 C   0  0
   12.3428    6.2634    0.0000 C   0  0
   11.6085    5.8423    0.0000 C   0  0
   10.8742    5.8423    0.0000 C   0  0
   10.1400    6.2634    0.0000 C   0  0
    9.4057    5.8423    0.0000 C   0  0
    8.6714    5.8423    0.0000 C   0  0
    7.9371    6.2634    0.0000 C   0  0
    7.2028    5.8423    0.0000 C   0  0
    6.4686    5.8423    0.0000 C   0  0
    5.7343    6.2634    0.0000 C   0  0
    5.0000    5.8423    0.0000 C   0  0
   16.4466    7.4115    0.0000 C   0  0
   15.7123    6.9919    0.0000 C   0  0
   14.9780    7.4115    0.0000 C   0  0
   14.2438    6.9919    0.0000 C   0  0
   13.5095    7.4115    0.0000 C   0  0
   12.7752    6.9919    0.0000 C   0  0
   12.0409    7.4115    0.0000 C   0  0
   11.3066    7.4115    0.0000 C   0  0
   10.5724    6.9919    0.0000 C   0  0
    9.8381    7.4115    0.0000 C   0  0
    9.1038    6.9919    0.0000 C   0  0
    8.3695    7.4115    0.0000 C   0  0
    7.6352    6.9919    0.0000 C   0  0
    6.9010    7.4115    0.0000 C   0  0
   20.6850   10.1099    0.0000 C   0  0
   19.9507    9.6893    0.0000 C   0  0
   19.2165    9.6893    0.0000 C   0  0
   18.4822   10.1099    0.0000 C   0  0
   17.7479    9.6893    0.0000 C   0  0
   17.0136    9.6893    0.0000 C   0  0
   16.2793   10.1099    0.0000 C   0  0
   15.5451    9.6893    0.0000 C   0  0
   14.8108    9.6893    0.0000 C   0  0
   14.0765   10.1099    0.0000 C   0  0
   13.3422    9.6893    0.0000 C   0  0
   12.6079    9.6893    0.0000 C   0  0
   11.8737   10.1099    0.0000 C   0  0
   11.1394    9.6893    0.0000 C   0  0
   10.4051    9.6893    0.0000 C   0  0
    9.6708   10.1099    0.0000 C   0  0
    8.9366    9.6893    0.0000 C   0  0
    8.2023    9.6893    0.0000 C   0  0
    7.4680   10.1099    0.0000 C   0  0
    6.7337    9.6893    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011688

> <Synonyms>
LMGL03011688

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011688

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24372

> <Molecular_Formula>
C61H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.70504

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7552    7.4010    0.0000 C   0  0
   20.0296    6.9833    0.0000 C   0  0  1  0  0  0
   19.3043    7.4010    0.0000 C   0  0
   18.5787    6.9833    0.0000 O   0  0
   17.8534    7.4010    0.0000 C   0  0
   17.8534    8.2395    0.0000 O   0  0
   19.6103    6.2579    0.0000 O   0  0
   18.8849    5.8386    0.0000 C   0  0
   18.8849    5.0000    0.0000 O   0  0
   18.1596    6.2579    0.0000 C   0  0
   17.1280    6.9833    0.0000 C   0  0
   20.7552    8.2388    0.0000 O   0  0
   21.3475    8.8311    0.0000 C   0  0
   21.3475    9.6689    0.0000 C   0  0
   22.0730    8.4122    0.0000 O   0  0
   17.4286    5.8386    0.0000 C   0  0
   16.6975    6.2579    0.0000 C   0  0
   15.9664    5.8386    0.0000 C   0  0
   15.2353    5.8386    0.0000 C   0  0
   14.5042    6.2579    0.0000 C   0  0
   13.7731    5.8386    0.0000 C   0  0
   13.0421    5.8386    0.0000 C   0  0
   12.3110    6.2579    0.0000 C   0  0
   11.5799    5.8386    0.0000 C   0  0
   10.8488    5.8386    0.0000 C   0  0
   10.1177    6.2579    0.0000 C   0  0
    9.3866    5.8386    0.0000 C   0  0
    8.6555    5.8386    0.0000 C   0  0
    7.9244    6.2579    0.0000 C   0  0
    7.1933    5.8386    0.0000 C   0  0
    6.4622    6.2579    0.0000 C   0  0
    5.7311    5.8386    0.0000 C   0  0
    5.0000    6.2579    0.0000 C   0  0
   16.3970    7.4010    0.0000 C   0  0
   15.6659    6.9833    0.0000 C   0  0
   14.9348    7.4010    0.0000 C   0  0
   14.2037    6.9833    0.0000 C   0  0
   13.4726    7.4010    0.0000 C   0  0
   12.7415    6.9833    0.0000 C   0  0
   12.0104    7.4010    0.0000 C   0  0
   11.2793    6.9833    0.0000 C   0  0
   10.5482    7.4010    0.0000 C   0  0
    9.8171    6.9833    0.0000 C   0  0
    9.0860    7.4010    0.0000 C   0  0
    8.3549    6.9833    0.0000 C   0  0
    7.6238    7.4010    0.0000 C   0  0
    6.8927    6.9833    0.0000 C   0  0
    6.1616    7.4010    0.0000 C   0  0
   20.6170   10.0877    0.0000 C   0  0
   19.8859    9.6690    0.0000 C   0  0
   19.1548    9.6690    0.0000 C   0  0
   18.4237   10.0877    0.0000 C   0  0
   17.6926    9.6690    0.0000 C   0  0
   16.9615    9.6690    0.0000 C   0  0
   16.2304   10.0877    0.0000 C   0  0
   15.4993    9.6690    0.0000 C   0  0
   14.7682    9.6690    0.0000 C   0  0
   14.0372   10.0877    0.0000 C   0  0
   13.3061    9.6690    0.0000 C   0  0
   12.5750    9.6690    0.0000 C   0  0
   11.8439   10.0877    0.0000 C   0  0
   11.1128    9.6690    0.0000 C   0  0
   10.3817    9.6690    0.0000 C   0  0
    9.6506   10.0877    0.0000 C   0  0
    8.9195    9.6690    0.0000 C   0  0
    8.1884    9.6690    0.0000 C   0  0
    7.4573   10.0877    0.0000 C   0  0
    6.7262    9.6690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011689

> <Synonyms>
LMGL03011689

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011689

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24373

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7550    7.4010    0.0000 C   0  0
   20.0294    6.9833    0.0000 C   0  0  1  0  0  0
   19.3041    7.4010    0.0000 C   0  0
   18.5785    6.9833    0.0000 O   0  0
   17.8532    7.4010    0.0000 C   0  0
   17.8532    8.2394    0.0000 O   0  0
   19.6101    6.2579    0.0000 O   0  0
   18.8847    5.8386    0.0000 C   0  0
   18.8847    5.0000    0.0000 O   0  0
   18.1594    6.2579    0.0000 C   0  0
   17.1278    6.9833    0.0000 C   0  0
   20.7550    8.2387    0.0000 O   0  0
   21.3473    8.8311    0.0000 C   0  0
   21.3473    9.6688    0.0000 C   0  0
   22.0728    8.4121    0.0000 O   0  0
   17.4285    5.8386    0.0000 C   0  0
   16.6974    6.2579    0.0000 C   0  0
   15.9663    5.8386    0.0000 C   0  0
   15.2352    6.2579    0.0000 C   0  0
   14.5041    5.8386    0.0000 C   0  0
   13.7730    6.2579    0.0000 C   0  0
   13.0419    6.2579    0.0000 C   0  0
   12.3109    5.8386    0.0000 C   0  0
   11.5798    6.2579    0.0000 C   0  0
   10.8487    6.2579    0.0000 C   0  0
   10.1176    5.8386    0.0000 C   0  0
    9.3865    6.2579    0.0000 C   0  0
    8.6554    6.2579    0.0000 C   0  0
    7.9243    5.8386    0.0000 C   0  0
    7.1933    6.2579    0.0000 C   0  0
    6.4622    5.8386    0.0000 C   0  0
    5.7311    6.2579    0.0000 C   0  0
    5.0000    5.8386    0.0000 C   0  0
   16.3968    7.4010    0.0000 C   0  0
   15.6657    6.9833    0.0000 C   0  0
   14.9346    7.4010    0.0000 C   0  0
   14.2036    6.9833    0.0000 C   0  0
   13.4725    7.4010    0.0000 C   0  0
   12.7414    6.9833    0.0000 C   0  0
   12.0103    7.4010    0.0000 C   0  0
   11.2792    7.4010    0.0000 C   0  0
   10.5481    6.9833    0.0000 C   0  0
    9.8170    7.4010    0.0000 C   0  0
    9.0860    6.9833    0.0000 C   0  0
    8.3549    7.4010    0.0000 C   0  0
    7.6238    6.9833    0.0000 C   0  0
    6.8927    7.4010    0.0000 C   0  0
    6.1616    6.9833    0.0000 C   0  0
   20.6168   10.0876    0.0000 C   0  0
   19.8857    9.6689    0.0000 C   0  0
   19.1546    9.6689    0.0000 C   0  0
   18.4235   10.0876    0.0000 C   0  0
   17.6925    9.6689    0.0000 C   0  0
   16.9614    9.6689    0.0000 C   0  0
   16.2303   10.0876    0.0000 C   0  0
   15.4992    9.6689    0.0000 C   0  0
   14.7681    9.6689    0.0000 C   0  0
   14.0370   10.0876    0.0000 C   0  0
   13.3059    9.6689    0.0000 C   0  0
   12.5749    9.6689    0.0000 C   0  0
   11.8438   10.0876    0.0000 C   0  0
   11.1127    9.6689    0.0000 C   0  0
   10.3816    9.6689    0.0000 C   0  0
    9.6505   10.0876    0.0000 C   0  0
    8.9194    9.6689    0.0000 C   0  0
    8.1883    9.6689    0.0000 C   0  0
    7.4573   10.0876    0.0000 C   0  0
    6.7262    9.6689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011690

> <Synonyms>
LMGL03011690

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011690

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24374

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7548    7.4010    0.0000 C   0  0
   20.0292    6.9832    0.0000 C   0  0  1  0  0  0
   19.3039    7.4010    0.0000 C   0  0
   18.5783    6.9832    0.0000 O   0  0
   17.8530    7.4010    0.0000 C   0  0
   17.8530    8.2394    0.0000 O   0  0
   19.6099    6.2579    0.0000 O   0  0
   18.8846    5.8386    0.0000 C   0  0
   18.8846    5.0000    0.0000 O   0  0
   18.1593    6.2579    0.0000 C   0  0
   17.1276    6.9832    0.0000 C   0  0
   20.7548    8.2387    0.0000 O   0  0
   21.3471    8.8310    0.0000 C   0  0
   21.3471    9.6687    0.0000 C   0  0
   22.0725    8.4121    0.0000 O   0  0
   17.4283    5.8386    0.0000 C   0  0
   16.6972    6.2579    0.0000 C   0  0
   15.9661    5.8386    0.0000 C   0  0
   15.2351    6.2579    0.0000 C   0  0
   14.5040    5.8386    0.0000 C   0  0
   13.7729    6.2579    0.0000 C   0  0
   13.0418    5.8386    0.0000 C   0  0
   12.3108    6.2579    0.0000 C   0  0
   11.5797    5.8386    0.0000 C   0  0
   10.8486    5.8386    0.0000 C   0  0
   10.1175    6.2579    0.0000 C   0  0
    9.3865    5.8386    0.0000 C   0  0
    8.6554    5.8386    0.0000 C   0  0
    7.9243    6.2579    0.0000 C   0  0
    7.1932    5.8386    0.0000 C   0  0
    6.4622    6.2579    0.0000 C   0  0
    5.7311    5.8386    0.0000 C   0  0
    5.0000    6.2579    0.0000 C   0  0
   16.3967    7.4010    0.0000 C   0  0
   15.6656    6.9832    0.0000 C   0  0
   14.9345    7.4010    0.0000 C   0  0
   14.2034    6.9832    0.0000 C   0  0
   13.4724    7.4010    0.0000 C   0  0
   12.7413    6.9832    0.0000 C   0  0
   12.0102    7.4010    0.0000 C   0  0
   11.2791    7.4010    0.0000 C   0  0
   10.5481    6.9832    0.0000 C   0  0
    9.8170    7.4010    0.0000 C   0  0
    9.0859    7.4010    0.0000 C   0  0
    8.3548    6.9832    0.0000 C   0  0
    7.6237    7.4010    0.0000 C   0  0
    6.8927    6.9832    0.0000 C   0  0
    6.1616    7.4010    0.0000 C   0  0
   20.6166   10.0876    0.0000 C   0  0
   19.8855    9.6688    0.0000 C   0  0
   19.1544    9.6688    0.0000 C   0  0
   18.4234   10.0876    0.0000 C   0  0
   17.6923    9.6688    0.0000 C   0  0
   16.9612    9.6688    0.0000 C   0  0
   16.2301   10.0876    0.0000 C   0  0
   15.4991    9.6688    0.0000 C   0  0
   14.7680    9.6688    0.0000 C   0  0
   14.0369   10.0876    0.0000 C   0  0
   13.3058    9.6688    0.0000 C   0  0
   12.5748    9.6688    0.0000 C   0  0
   11.8437   10.0876    0.0000 C   0  0
   11.1126    9.6688    0.0000 C   0  0
   10.3815    9.6688    0.0000 C   0  0
    9.6505   10.0876    0.0000 C   0  0
    8.9194    9.6688    0.0000 C   0  0
    8.1883    9.6688    0.0000 C   0  0
    7.4572   10.0876    0.0000 C   0  0
    6.7262    9.6688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011691

> <Synonyms>
LMGL03011691

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011691

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24375

> <Molecular_Formula>
C62H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6584    7.3863    0.0000 C   0  0
   19.9372    6.9711    0.0000 C   0  0  1  0  0  0
   19.2164    7.3863    0.0000 C   0  0
   18.4952    6.9711    0.0000 O   0  0
   17.7744    7.3863    0.0000 C   0  0
   17.7744    8.2196    0.0000 O   0  0
   19.5205    6.2502    0.0000 O   0  0
   18.7996    5.8335    0.0000 C   0  0
   18.7996    5.0000    0.0000 O   0  0
   18.0787    6.2502    0.0000 C   0  0
   17.0534    6.9711    0.0000 C   0  0
   20.6584    8.2188    0.0000 O   0  0
   21.2470    8.8076    0.0000 C   0  0
   21.2470    9.6402    0.0000 C   0  0
   21.9681    8.3912    0.0000 O   0  0
   17.3522    5.8335    0.0000 C   0  0
   16.6256    6.2502    0.0000 C   0  0
   15.8990    5.8335    0.0000 C   0  0
   15.1724    6.2502    0.0000 C   0  0
   14.4458    5.8335    0.0000 C   0  0
   13.7192    6.2502    0.0000 C   0  0
   12.9926    5.8335    0.0000 C   0  0
   12.2660    6.2502    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    6.2502    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2502    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2502    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3269    7.3863    0.0000 C   0  0
   15.6003    6.9711    0.0000 C   0  0
   14.8737    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    6.9711    0.0000 C   0  0
   10.5141    7.3863    0.0000 C   0  0
    9.7875    6.9711    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5210   10.0564    0.0000 C   0  0
   19.7944    9.6403    0.0000 C   0  0
   19.0678    9.6403    0.0000 C   0  0
   18.3412   10.0564    0.0000 C   0  0
   17.6146    9.6403    0.0000 C   0  0
   16.8880    9.6403    0.0000 C   0  0
   16.1614   10.0564    0.0000 C   0  0
   15.4348    9.6403    0.0000 C   0  0
   14.7082    9.6403    0.0000 C   0  0
   13.9816   10.0564    0.0000 C   0  0
   13.2550    9.6403    0.0000 C   0  0
   12.5284    9.6403    0.0000 C   0  0
   11.8018   10.0564    0.0000 C   0  0
   11.0752    9.6403    0.0000 C   0  0
   10.3486    9.6403    0.0000 C   0  0
    9.6220   10.0564    0.0000 C   0  0
    8.8954    9.6403    0.0000 C   0  0
    8.1688    9.6403    0.0000 C   0  0
    7.4422   10.0564    0.0000 C   0  0
    6.7156    9.6403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011692

> <Synonyms>
LMGL03011692

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011692

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24376

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6582    7.3862    0.0000 C   0  0
   19.9370    6.9711    0.0000 C   0  0  1  0  0  0
   19.2162    7.3862    0.0000 C   0  0
   18.4950    6.9711    0.0000 O   0  0
   17.7742    7.3862    0.0000 C   0  0
   17.7742    8.2195    0.0000 O   0  0
   19.5203    6.2501    0.0000 O   0  0
   18.7994    5.8335    0.0000 C   0  0
   18.7994    5.0000    0.0000 O   0  0
   18.0786    6.2501    0.0000 C   0  0
   17.0533    6.9711    0.0000 C   0  0
   20.6582    8.2188    0.0000 O   0  0
   21.2468    8.8075    0.0000 C   0  0
   21.2468    9.6401    0.0000 C   0  0
   21.9678    8.3912    0.0000 O   0  0
   17.3521    5.8335    0.0000 C   0  0
   16.6255    6.2501    0.0000 C   0  0
   15.8989    5.8335    0.0000 C   0  0
   15.1723    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    6.2501    0.0000 C   0  0
   10.0861    5.8335    0.0000 C   0  0
    9.3596    6.2501    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2501    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   16.3268    7.3862    0.0000 C   0  0
   15.6002    6.9711    0.0000 C   0  0
   14.8736    7.3862    0.0000 C   0  0
   14.1470    6.9711    0.0000 C   0  0
   13.4204    7.3862    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    6.9711    0.0000 C   0  0
    8.3342    7.3862    0.0000 C   0  0
    7.6077    6.9711    0.0000 C   0  0
    6.8811    7.3862    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3862    0.0000 C   0  0
   20.5208   10.0564    0.0000 C   0  0
   19.7942    9.6402    0.0000 C   0  0
   19.0676    9.6402    0.0000 C   0  0
   18.3410   10.0564    0.0000 C   0  0
   17.6144    9.6402    0.0000 C   0  0
   16.8878    9.6402    0.0000 C   0  0
   16.1613   10.0564    0.0000 C   0  0
   15.4347    9.6402    0.0000 C   0  0
   14.7081    9.6402    0.0000 C   0  0
   13.9815   10.0564    0.0000 C   0  0
   13.2549    9.6402    0.0000 C   0  0
   12.5283    9.6402    0.0000 C   0  0
   11.8017   10.0564    0.0000 C   0  0
   11.0751    9.6402    0.0000 C   0  0
   10.3485    9.6402    0.0000 C   0  0
    9.6219   10.0564    0.0000 C   0  0
    8.8953    9.6402    0.0000 C   0  0
    8.1687    9.6402    0.0000 C   0  0
    7.4422   10.0564    0.0000 C   0  0
    6.7156    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011693

> <Synonyms>
LMGL03011693

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011693

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24377

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2637    7.3915    0.0000 C   0  0
   19.5410    6.9754    0.0000 C   0  0  1  0  0  0
   18.8186    7.3915    0.0000 C   0  0
   18.0958    6.9754    0.0000 O   0  0
   17.3734    7.3915    0.0000 C   0  0
   17.3734    8.2266    0.0000 O   0  0
   19.1234    6.2529    0.0000 O   0  0
   18.4009    5.8353    0.0000 C   0  0
   18.4009    5.0000    0.0000 O   0  0
   17.6784    6.2529    0.0000 C   0  0
   16.6509    6.9754    0.0000 C   0  0
   20.2637    8.2259    0.0000 O   0  0
   20.8536    8.8159    0.0000 C   0  0
   20.8536    9.6503    0.0000 C   0  0
   21.5763    8.3986    0.0000 O   0  0
   16.9503    5.8353    0.0000 C   0  0
   16.2222    6.2529    0.0000 C   0  0
   15.4940    5.8353    0.0000 C   0  0
   14.7658    6.2529    0.0000 C   0  0
   14.0376    5.8353    0.0000 C   0  0
   13.3094    6.2529    0.0000 C   0  0
   12.5812    5.8353    0.0000 C   0  0
   11.8530    6.2529    0.0000 C   0  0
   11.1249    5.8353    0.0000 C   0  0
   10.3967    6.2529    0.0000 C   0  0
    9.6685    5.8353    0.0000 C   0  0
    8.9403    6.2529    0.0000 C   0  0
    8.2121    5.8353    0.0000 C   0  0
    7.4839    6.2529    0.0000 C   0  0
    6.7557    5.8353    0.0000 C   0  0
    6.0276    6.2529    0.0000 C   0  0
    5.2994    5.8353    0.0000 C   0  0
   15.9228    7.3915    0.0000 C   0  0
   15.1946    6.9754    0.0000 C   0  0
   14.4664    7.3915    0.0000 C   0  0
   13.7382    6.9754    0.0000 C   0  0
   13.0100    7.3915    0.0000 C   0  0
   12.2819    6.9754    0.0000 C   0  0
   11.5537    7.3915    0.0000 C   0  0
   10.8255    7.3915    0.0000 C   0  0
   10.0973    6.9754    0.0000 C   0  0
    9.3691    7.3915    0.0000 C   0  0
    8.6409    7.3915    0.0000 C   0  0
    7.9127    6.9754    0.0000 C   0  0
    7.1846    7.3915    0.0000 C   0  0
    6.4564    6.9754    0.0000 C   0  0
    5.7282    7.3915    0.0000 C   0  0
    5.0000    6.9754    0.0000 C   0  0
   20.1260   10.0675    0.0000 C   0  0
   19.3979    9.6504    0.0000 C   0  0
   18.6697    9.6504    0.0000 C   0  0
   17.9415   10.0675    0.0000 C   0  0
   17.2133    9.6504    0.0000 C   0  0
   16.4851    9.6504    0.0000 C   0  0
   15.7569   10.0675    0.0000 C   0  0
   15.0287    9.6504    0.0000 C   0  0
   14.3006    9.6504    0.0000 C   0  0
   13.5724   10.0675    0.0000 C   0  0
   12.8442    9.6504    0.0000 C   0  0
   12.1160    9.6504    0.0000 C   0  0
   11.3878   10.0675    0.0000 C   0  0
   10.6596    9.6504    0.0000 C   0  0
    9.9314    9.6504    0.0000 C   0  0
    9.2033   10.0675    0.0000 C   0  0
    8.4751    9.6504    0.0000 C   0  0
    7.7469    9.6504    0.0000 C   0  0
    7.0187   10.0675    0.0000 C   0  0
    6.2905    9.6504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011694

> <Synonyms>
LMGL03011694

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011694

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24378

> <Molecular_Formula>
C62H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7818    7.4003    0.0000 C   0  0
   21.0565    6.9827    0.0000 C   0  0  1  0  0  0
   20.3314    7.4003    0.0000 C   0  0
   19.6060    6.9827    0.0000 O   0  0
   18.8809    7.4003    0.0000 C   0  0
   18.8809    8.2385    0.0000 O   0  0
   20.6373    6.2575    0.0000 O   0  0
   19.9121    5.8384    0.0000 C   0  0
   19.9121    5.0000    0.0000 O   0  0
   19.1870    6.2575    0.0000 C   0  0
   18.1557    6.9827    0.0000 C   0  0
   21.7818    8.2378    0.0000 O   0  0
   22.3740    8.8300    0.0000 C   0  0
   22.3740    9.6675    0.0000 C   0  0
   23.0993    8.4112    0.0000 O   0  0
   18.4563    5.8384    0.0000 C   0  0
   17.7254    6.2575    0.0000 C   0  0
   16.9945    5.8384    0.0000 C   0  0
   16.2636    5.8384    0.0000 C   0  0
   15.5328    6.2575    0.0000 C   0  0
   14.8019    5.8384    0.0000 C   0  0
   14.0710    5.8384    0.0000 C   0  0
   13.3401    6.2575    0.0000 C   0  0
   12.6092    5.8384    0.0000 C   0  0
   11.8784    5.8384    0.0000 C   0  0
   11.1475    6.2575    0.0000 C   0  0
   10.4166    5.8384    0.0000 C   0  0
    9.6857    5.8384    0.0000 C   0  0
    8.9549    6.2575    0.0000 C   0  0
    8.2240    5.8384    0.0000 C   0  0
    7.4931    6.2575    0.0000 C   0  0
    6.7622    5.8384    0.0000 C   0  0
    6.0313    6.2575    0.0000 C   0  0
   17.4249    7.4003    0.0000 C   0  0
   16.6940    6.9827    0.0000 C   0  0
   15.9632    7.4003    0.0000 C   0  0
   15.2323    6.9827    0.0000 C   0  0
   14.5014    7.4003    0.0000 C   0  0
   13.7705    6.9827    0.0000 C   0  0
   13.0396    7.4003    0.0000 C   0  0
   12.3088    6.9827    0.0000 C   0  0
   11.5779    7.4003    0.0000 C   0  0
   10.8470    7.4003    0.0000 C   0  0
   10.1161    6.9827    0.0000 C   0  0
    9.3853    7.4003    0.0000 C   0  0
    8.6544    7.4003    0.0000 C   0  0
    7.9235    6.9827    0.0000 C   0  0
    7.1926    7.4003    0.0000 C   0  0
    6.4618    6.9827    0.0000 C   0  0
    5.7309    7.4003    0.0000 C   0  0
    5.0000    6.9827    0.0000 C   0  0
   21.6437   10.0862    0.0000 C   0  0
   20.9128    9.6676    0.0000 C   0  0
   20.1819   10.0862    0.0000 C   0  0
   19.4511   10.0862    0.0000 C   0  0
   18.7202    9.6676    0.0000 C   0  0
   17.9893   10.0862    0.0000 C   0  0
   17.2584   10.0862    0.0000 C   0  0
   16.5276    9.6676    0.0000 C   0  0
   15.7967   10.0862    0.0000 C   0  0
   15.0658   10.0862    0.0000 C   0  0
   14.3349    9.6676    0.0000 C   0  0
   13.6040   10.0862    0.0000 C   0  0
   12.8732   10.0862    0.0000 C   0  0
   12.1423    9.6676    0.0000 C   0  0
   11.4114   10.0862    0.0000 C   0  0
   10.6805    9.6676    0.0000 C   0  0
    9.9497   10.0862    0.0000 C   0  0
    9.2188    9.6676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011696

> <Synonyms>
LMGL03011696

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011696

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24379

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7816    7.4003    0.0000 C   0  0
   21.0562    6.9827    0.0000 C   0  0  1  0  0  0
   20.3312    7.4003    0.0000 C   0  0
   19.6058    6.9827    0.0000 O   0  0
   18.8807    7.4003    0.0000 C   0  0
   18.8807    8.2385    0.0000 O   0  0
   20.6371    6.2575    0.0000 O   0  0
   19.9119    5.8384    0.0000 C   0  0
   19.9119    5.0000    0.0000 O   0  0
   19.1868    6.2575    0.0000 C   0  0
   18.1555    6.9827    0.0000 C   0  0
   21.7816    8.2377    0.0000 O   0  0
   22.3737    8.8299    0.0000 C   0  0
   22.3737    9.6674    0.0000 C   0  0
   23.0990    8.4111    0.0000 O   0  0
   18.4561    5.8384    0.0000 C   0  0
   17.7252    6.2575    0.0000 C   0  0
   16.9943    5.8384    0.0000 C   0  0
   16.2635    6.2575    0.0000 C   0  0
   15.5326    5.8384    0.0000 C   0  0
   14.8017    6.2575    0.0000 C   0  0
   14.0709    6.2575    0.0000 C   0  0
   13.3400    5.8384    0.0000 C   0  0
   12.6091    6.2575    0.0000 C   0  0
   11.8783    6.2575    0.0000 C   0  0
   11.1474    5.8384    0.0000 C   0  0
   10.4165    6.2575    0.0000 C   0  0
    9.6857    6.2575    0.0000 C   0  0
    8.9548    5.8384    0.0000 C   0  0
    8.2239    6.2575    0.0000 C   0  0
    7.4931    5.8384    0.0000 C   0  0
    6.7622    6.2575    0.0000 C   0  0
    6.0313    5.8384    0.0000 C   0  0
   17.4247    7.4003    0.0000 C   0  0
   16.6939    6.9827    0.0000 C   0  0
   15.9630    7.4003    0.0000 C   0  0
   15.2321    6.9827    0.0000 C   0  0
   14.5013    7.4003    0.0000 C   0  0
   13.7704    6.9827    0.0000 C   0  0
   13.0395    6.9827    0.0000 C   0  0
   12.3087    7.4003    0.0000 C   0  0
   11.5778    6.9827    0.0000 C   0  0
   10.8469    6.9827    0.0000 C   0  0
   10.1161    7.4003    0.0000 C   0  0
    9.3852    6.9827    0.0000 C   0  0
    8.6543    6.9827    0.0000 C   0  0
    7.9235    7.4003    0.0000 C   0  0
    7.1926    6.9827    0.0000 C   0  0
    6.4617    7.4003    0.0000 C   0  0
    5.7309    6.9827    0.0000 C   0  0
    5.0000    7.4003    0.0000 C   0  0
   21.6435   10.0861    0.0000 C   0  0
   20.9126    9.6675    0.0000 C   0  0
   20.1817   10.0861    0.0000 C   0  0
   19.4509   10.0861    0.0000 C   0  0
   18.7200    9.6675    0.0000 C   0  0
   17.9891   10.0861    0.0000 C   0  0
   17.2583   10.0861    0.0000 C   0  0
   16.5274    9.6675    0.0000 C   0  0
   15.7965   10.0861    0.0000 C   0  0
   15.0657   10.0861    0.0000 C   0  0
   14.3348    9.6675    0.0000 C   0  0
   13.6039   10.0861    0.0000 C   0  0
   12.8731   10.0861    0.0000 C   0  0
   12.1422    9.6675    0.0000 C   0  0
   11.4113   10.0861    0.0000 C   0  0
   10.6805    9.6675    0.0000 C   0  0
    9.9496   10.0861    0.0000 C   0  0
    9.2187    9.6675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011697

> <Synonyms>
LMGL03011697

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011697

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24380

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7822    7.4004    0.0000 C   0  0
   21.0568    6.9828    0.0000 C   0  0  1  0  0  0
   20.3317    7.4004    0.0000 C   0  0
   19.6063    6.9828    0.0000 O   0  0
   18.8812    7.4004    0.0000 C   0  0
   18.8812    8.2386    0.0000 O   0  0
   20.6377    6.2575    0.0000 O   0  0
   19.9125    5.8384    0.0000 C   0  0
   19.9125    5.0000    0.0000 O   0  0
   19.1873    6.2575    0.0000 C   0  0
   18.1560    6.9828    0.0000 C   0  0
   21.7822    8.2379    0.0000 O   0  0
   22.3743    8.8301    0.0000 C   0  0
   22.3743    9.6676    0.0000 C   0  0
   23.0997    8.4112    0.0000 O   0  0
   18.4566    5.8384    0.0000 C   0  0
   17.7257    6.2575    0.0000 C   0  0
   16.9948    5.8384    0.0000 C   0  0
   16.2639    5.8384    0.0000 C   0  0
   15.5330    6.2575    0.0000 C   0  0
   14.8021    5.8384    0.0000 C   0  0
   14.0712    5.8384    0.0000 C   0  0
   13.3403    6.2575    0.0000 C   0  0
   12.6094    5.8384    0.0000 C   0  0
   11.8785    5.8384    0.0000 C   0  0
   11.1476    6.2575    0.0000 C   0  0
   10.4167    5.8384    0.0000 C   0  0
    9.6858    5.8384    0.0000 C   0  0
    8.9549    6.2575    0.0000 C   0  0
    8.2241    5.8384    0.0000 C   0  0
    7.4932    5.8384    0.0000 C   0  0
    6.7623    6.2575    0.0000 C   0  0
    6.0314    5.8384    0.0000 C   0  0
   17.4252    7.4004    0.0000 C   0  0
   16.6943    6.9828    0.0000 C   0  0
   15.9634    7.4004    0.0000 C   0  0
   15.2325    6.9828    0.0000 C   0  0
   14.5016    7.4004    0.0000 C   0  0
   13.7707    6.9828    0.0000 C   0  0
   13.0398    7.4004    0.0000 C   0  0
   12.3089    6.9828    0.0000 C   0  0
   11.5780    7.4004    0.0000 C   0  0
   10.8471    6.9828    0.0000 C   0  0
   10.1163    7.4004    0.0000 C   0  0
    9.3854    6.9828    0.0000 C   0  0
    8.6545    7.4004    0.0000 C   0  0
    7.9236    6.9828    0.0000 C   0  0
    7.1927    7.4004    0.0000 C   0  0
    6.4618    6.9828    0.0000 C   0  0
    5.7309    7.4004    0.0000 C   0  0
    5.0000    6.9828    0.0000 C   0  0
   21.6441   10.0863    0.0000 C   0  0
   20.9132    9.6677    0.0000 C   0  0
   20.1823   10.0863    0.0000 C   0  0
   19.4514   10.0863    0.0000 C   0  0
   18.7205    9.6677    0.0000 C   0  0
   17.9896   10.0863    0.0000 C   0  0
   17.2587   10.0863    0.0000 C   0  0
   16.5278    9.6677    0.0000 C   0  0
   15.7969   10.0863    0.0000 C   0  0
   15.0660   10.0863    0.0000 C   0  0
   14.3351    9.6677    0.0000 C   0  0
   13.6042   10.0863    0.0000 C   0  0
   12.8733   10.0863    0.0000 C   0  0
   12.1425    9.6677    0.0000 C   0  0
   11.4116   10.0863    0.0000 C   0  0
   10.6807   10.0863    0.0000 C   0  0
    9.9498    9.6677    0.0000 C   0  0
    9.2189   10.0863    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011698

> <Synonyms>
LMGL03011698

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011698

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24381

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7820    7.4003    0.0000 C   0  0
   21.0566    6.9827    0.0000 C   0  0  1  0  0  0
   20.3315    7.4003    0.0000 C   0  0
   19.6061    6.9827    0.0000 O   0  0
   18.8810    7.4003    0.0000 C   0  0
   18.8810    8.2385    0.0000 O   0  0
   20.6375    6.2575    0.0000 O   0  0
   19.9123    5.8384    0.0000 C   0  0
   19.9123    5.0000    0.0000 O   0  0
   19.1872    6.2575    0.0000 C   0  0
   18.1558    6.9827    0.0000 C   0  0
   21.7820    8.2378    0.0000 O   0  0
   22.3741    8.8300    0.0000 C   0  0
   22.3741    9.6675    0.0000 C   0  0
   23.0994    8.4112    0.0000 O   0  0
   18.4564    5.8384    0.0000 C   0  0
   17.7255    6.2575    0.0000 C   0  0
   16.9946    5.8384    0.0000 C   0  0
   16.2637    5.8384    0.0000 C   0  0
   15.5328    6.2575    0.0000 C   0  0
   14.8020    5.8384    0.0000 C   0  0
   14.0711    5.8384    0.0000 C   0  0
   13.3402    6.2575    0.0000 C   0  0
   12.6093    5.8384    0.0000 C   0  0
   11.8784    5.8384    0.0000 C   0  0
   11.1475    6.2575    0.0000 C   0  0
   10.4167    5.8384    0.0000 C   0  0
    9.6858    5.8384    0.0000 C   0  0
    8.9549    6.2575    0.0000 C   0  0
    8.2240    5.8384    0.0000 C   0  0
    7.4931    6.2575    0.0000 C   0  0
    6.7622    5.8384    0.0000 C   0  0
    6.0314    6.2575    0.0000 C   0  0
   17.4250    7.4003    0.0000 C   0  0
   16.6941    6.9827    0.0000 C   0  0
   15.9633    7.4003    0.0000 C   0  0
   15.2324    6.9827    0.0000 C   0  0
   14.5015    7.4003    0.0000 C   0  0
   13.7706    6.9827    0.0000 C   0  0
   13.0397    7.4003    0.0000 C   0  0
   12.3088    6.9827    0.0000 C   0  0
   11.5780    7.4003    0.0000 C   0  0
   10.8471    7.4003    0.0000 C   0  0
   10.1162    6.9827    0.0000 C   0  0
    9.3853    7.4003    0.0000 C   0  0
    8.6544    6.9827    0.0000 C   0  0
    7.9235    7.4003    0.0000 C   0  0
    7.1927    6.9827    0.0000 C   0  0
    6.4618    7.4003    0.0000 C   0  0
    5.7309    6.9827    0.0000 C   0  0
    5.0000    7.4003    0.0000 C   0  0
   21.6438   10.0862    0.0000 C   0  0
   20.9130    9.6676    0.0000 C   0  0
   20.1821   10.0862    0.0000 C   0  0
   19.4512   10.0862    0.0000 C   0  0
   18.7203    9.6676    0.0000 C   0  0
   17.9894   10.0862    0.0000 C   0  0
   17.2585   10.0862    0.0000 C   0  0
   16.5277    9.6676    0.0000 C   0  0
   15.7968   10.0862    0.0000 C   0  0
   15.0659   10.0862    0.0000 C   0  0
   14.3350    9.6676    0.0000 C   0  0
   13.6041   10.0862    0.0000 C   0  0
   12.8732   10.0862    0.0000 C   0  0
   12.1424    9.6676    0.0000 C   0  0
   11.4115   10.0862    0.0000 C   0  0
   10.6806   10.0862    0.0000 C   0  0
    9.9497    9.6676    0.0000 C   0  0
    9.2188   10.0862    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011699

> <Synonyms>
LMGL03011699

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011699

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24382

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.7818    7.4003    0.0000 C   0  0
   21.0564    6.9827    0.0000 C   0  0  1  0  0  0
   20.3313    7.4003    0.0000 C   0  0
   19.6059    6.9827    0.0000 O   0  0
   18.8808    7.4003    0.0000 C   0  0
   18.8808    8.2385    0.0000 O   0  0
   20.6372    6.2575    0.0000 O   0  0
   19.9121    5.8384    0.0000 C   0  0
   19.9121    5.0000    0.0000 O   0  0
   19.1870    6.2575    0.0000 C   0  0
   18.1556    6.9827    0.0000 C   0  0
   21.7818    8.2378    0.0000 O   0  0
   22.3739    8.8300    0.0000 C   0  0
   22.3739    9.6674    0.0000 C   0  0
   23.0992    8.4112    0.0000 O   0  0
   18.4562    5.8384    0.0000 C   0  0
   17.7253    6.2575    0.0000 C   0  0
   16.9945    5.8384    0.0000 C   0  0
   16.2636    6.2575    0.0000 C   0  0
   15.5327    5.8384    0.0000 C   0  0
   14.8018    6.2575    0.0000 C   0  0
   14.0710    6.2575    0.0000 C   0  0
   13.3401    5.8384    0.0000 C   0  0
   12.6092    6.2575    0.0000 C   0  0
   11.8783    6.2575    0.0000 C   0  0
   11.1475    5.8384    0.0000 C   0  0
   10.4166    6.2575    0.0000 C   0  0
    9.6857    6.2575    0.0000 C   0  0
    8.9548    5.8384    0.0000 C   0  0
    8.2240    6.2575    0.0000 C   0  0
    7.4931    5.8384    0.0000 C   0  0
    6.7622    6.2575    0.0000 C   0  0
    6.0313    5.8384    0.0000 C   0  0
   17.4249    7.4003    0.0000 C   0  0
   16.6940    6.9827    0.0000 C   0  0
   15.9631    7.4003    0.0000 C   0  0
   15.2322    6.9827    0.0000 C   0  0
   14.5014    7.4003    0.0000 C   0  0
   13.7705    6.9827    0.0000 C   0  0
   13.0396    7.4003    0.0000 C   0  0
   12.3087    6.9827    0.0000 C   0  0
   11.5779    7.4003    0.0000 C   0  0
   10.8470    7.4003    0.0000 C   0  0
   10.1161    6.9827    0.0000 C   0  0
    9.3852    7.4003    0.0000 C   0  0
    8.6544    7.4003    0.0000 C   0  0
    7.9235    6.9827    0.0000 C   0  0
    7.1926    7.4003    0.0000 C   0  0
    6.4617    6.9827    0.0000 C   0  0
    5.7309    7.4003    0.0000 C   0  0
    5.0000    6.9827    0.0000 C   0  0
   21.6436   10.0862    0.0000 C   0  0
   20.9127    9.6675    0.0000 C   0  0
   20.1819   10.0862    0.0000 C   0  0
   19.4510   10.0862    0.0000 C   0  0
   18.7201    9.6675    0.0000 C   0  0
   17.9893   10.0862    0.0000 C   0  0
   17.2584   10.0862    0.0000 C   0  0
   16.5275    9.6675    0.0000 C   0  0
   15.7966   10.0862    0.0000 C   0  0
   15.0658   10.0862    0.0000 C   0  0
   14.3349    9.6675    0.0000 C   0  0
   13.6040   10.0862    0.0000 C   0  0
   12.8731   10.0862    0.0000 C   0  0
   12.1423    9.6675    0.0000 C   0  0
   11.4114   10.0862    0.0000 C   0  0
   10.6805   10.0862    0.0000 C   0  0
    9.9496    9.6675    0.0000 C   0  0
    9.2188   10.0862    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011700

> <Synonyms>
LMGL03011700

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011700

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24383

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2579    7.3678    0.0000 C   0  0
   20.5423    6.9558    0.0000 C   0  0  1  0  0  0
   19.8271    7.3678    0.0000 C   0  0
   19.1115    6.9558    0.0000 O   0  0
   18.3962    7.3678    0.0000 C   0  0
   18.3962    8.1946    0.0000 O   0  0
   20.1289    6.2405    0.0000 O   0  0
   19.4135    5.8270    0.0000 C   0  0
   19.4135    5.0000    0.0000 O   0  0
   18.6982    6.2405    0.0000 C   0  0
   17.6809    6.9558    0.0000 C   0  0
   21.2579    8.1939    0.0000 O   0  0
   21.8420    8.7781    0.0000 C   0  0
   21.8420    9.6042    0.0000 C   0  0
   22.5574    8.3649    0.0000 O   0  0
   17.9774    5.8270    0.0000 C   0  0
   17.2564    6.2405    0.0000 C   0  0
   16.5354    5.8270    0.0000 C   0  0
   15.8145    6.2405    0.0000 C   0  0
   15.0935    5.8270    0.0000 C   0  0
   14.3726    6.2405    0.0000 C   0  0
   13.6516    5.8270    0.0000 C   0  0
   12.9306    6.2405    0.0000 C   0  0
   12.2097    5.8270    0.0000 C   0  0
   11.4887    6.2405    0.0000 C   0  0
   10.7677    5.8270    0.0000 C   0  0
   10.0468    6.2405    0.0000 C   0  0
    9.3258    5.8270    0.0000 C   0  0
    8.6048    6.2405    0.0000 C   0  0
    7.8839    5.8270    0.0000 C   0  0
    7.1629    6.2405    0.0000 C   0  0
    6.4419    5.8270    0.0000 C   0  0
    5.7210    6.2405    0.0000 C   0  0
    5.0000    5.8270    0.0000 C   0  0
   16.9600    7.3678    0.0000 C   0  0
   16.2390    6.9558    0.0000 C   0  0
   15.5181    7.3678    0.0000 C   0  0
   14.7971    6.9558    0.0000 C   0  0
   14.0762    7.3678    0.0000 C   0  0
   13.3552    6.9558    0.0000 C   0  0
   12.6342    7.3678    0.0000 C   0  0
   11.9133    7.3678    0.0000 C   0  0
   11.1923    6.9558    0.0000 C   0  0
   10.4713    7.3678    0.0000 C   0  0
    9.7504    7.3678    0.0000 C   0  0
    9.0294    6.9558    0.0000 C   0  0
    8.3084    7.3678    0.0000 C   0  0
    7.5875    7.3678    0.0000 C   0  0
    6.8665    6.9558    0.0000 C   0  0
    6.1455    7.3678    0.0000 C   0  0
   21.1216   10.0172    0.0000 C   0  0
   20.4006    9.6043    0.0000 C   0  0
   19.6797   10.0172    0.0000 C   0  0
   18.9587    9.6043    0.0000 C   0  0
   18.2377   10.0172    0.0000 C   0  0
   17.5168    9.6043    0.0000 C   0  0
   16.7958   10.0172    0.0000 C   0  0
   16.0748    9.6043    0.0000 C   0  0
   15.3539   10.0172    0.0000 C   0  0
   14.6329    9.6043    0.0000 C   0  0
   13.9119   10.0172    0.0000 C   0  0
   13.1910    9.6043    0.0000 C   0  0
   12.4700   10.0172    0.0000 C   0  0
   11.7490    9.6043    0.0000 C   0  0
   11.0281   10.0172    0.0000 C   0  0
   10.3071    9.6043    0.0000 C   0  0
    9.5861   10.0172    0.0000 C   0  0
    8.8652    9.6043    0.0000 C   0  0
    8.1442   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011701

> <Synonyms>
LMGL03011701

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011701

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24384

> <Molecular_Formula>
C63H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8956    7.3771    0.0000 C   0  0
   20.1773    6.9635    0.0000 C   0  0  1  0  0  0
   19.4592    7.3771    0.0000 C   0  0
   18.7408    6.9635    0.0000 O   0  0
   18.0227    7.3771    0.0000 C   0  0
   18.0227    8.2072    0.0000 O   0  0
   19.7622    6.2453    0.0000 O   0  0
   19.0440    5.8303    0.0000 C   0  0
   19.0440    5.0000    0.0000 O   0  0
   18.3259    6.2453    0.0000 C   0  0
   17.3046    6.9635    0.0000 C   0  0
   20.8956    8.2065    0.0000 O   0  0
   21.4820    8.7929    0.0000 C   0  0
   21.4820    9.6223    0.0000 C   0  0
   22.2003    8.3782    0.0000 O   0  0
   17.6022    5.8303    0.0000 C   0  0
   16.8784    6.2453    0.0000 C   0  0
   16.1546    5.8303    0.0000 C   0  0
   15.4308    5.8303    0.0000 C   0  0
   14.7070    6.2453    0.0000 C   0  0
   13.9832    5.8303    0.0000 C   0  0
   13.2594    5.8303    0.0000 C   0  0
   12.5356    6.2453    0.0000 C   0  0
   11.8118    5.8303    0.0000 C   0  0
   11.0880    5.8303    0.0000 C   0  0
   10.3642    6.2453    0.0000 C   0  0
    9.6404    5.8303    0.0000 C   0  0
    8.9166    5.8303    0.0000 C   0  0
    8.1928    6.2453    0.0000 C   0  0
    7.4690    5.8303    0.0000 C   0  0
    6.7452    5.8303    0.0000 C   0  0
    6.0214    6.2453    0.0000 C   0  0
    5.2976    5.8303    0.0000 C   0  0
   16.5809    7.3771    0.0000 C   0  0
   15.8571    6.9635    0.0000 C   0  0
   15.1333    7.3771    0.0000 C   0  0
   14.4095    6.9635    0.0000 C   0  0
   13.6857    7.3771    0.0000 C   0  0
   12.9618    6.9635    0.0000 C   0  0
   12.2380    7.3771    0.0000 C   0  0
   11.5142    6.9635    0.0000 C   0  0
   10.7904    7.3771    0.0000 C   0  0
   10.0666    6.9635    0.0000 C   0  0
    9.3428    7.3771    0.0000 C   0  0
    8.6190    6.9635    0.0000 C   0  0
    7.8952    7.3771    0.0000 C   0  0
    7.1714    6.9635    0.0000 C   0  0
    6.4476    7.3771    0.0000 C   0  0
    5.7238    6.9635    0.0000 C   0  0
    5.0000    7.3771    0.0000 C   0  0
   20.7588   10.0370    0.0000 C   0  0
   20.0350    9.6224    0.0000 C   0  0
   19.3112   10.0370    0.0000 C   0  0
   18.5874    9.6224    0.0000 C   0  0
   17.8636   10.0370    0.0000 C   0  0
   17.1398    9.6224    0.0000 C   0  0
   16.4160   10.0370    0.0000 C   0  0
   15.6922    9.6224    0.0000 C   0  0
   14.9684   10.0370    0.0000 C   0  0
   14.2446    9.6224    0.0000 C   0  0
   13.5208   10.0370    0.0000 C   0  0
   12.7970    9.6224    0.0000 C   0  0
   12.0732   10.0370    0.0000 C   0  0
   11.3494    9.6224    0.0000 C   0  0
   10.6256   10.0370    0.0000 C   0  0
    9.9018    9.6224    0.0000 C   0  0
    9.1780   10.0370    0.0000 C   0  0
    8.4542    9.6224    0.0000 C   0  0
    7.7304   10.0370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011702

> <Synonyms>
LMGL03011702

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011702

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24385

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5852    7.3722    0.0000 C   0  0
   20.8683    6.9595    0.0000 C   0  0  1  0  0  0
   20.1517    7.3722    0.0000 C   0  0
   19.4348    6.9595    0.0000 O   0  0
   18.7182    7.3722    0.0000 C   0  0
   18.7182    8.2006    0.0000 O   0  0
   20.4541    6.2428    0.0000 O   0  0
   19.7374    5.8286    0.0000 C   0  0
   19.7374    5.0000    0.0000 O   0  0
   19.0208    6.2428    0.0000 C   0  0
   18.0015    6.9595    0.0000 C   0  0
   21.5852    8.1998    0.0000 O   0  0
   22.1704    8.7851    0.0000 C   0  0
   22.1704    9.6128    0.0000 C   0  0
   22.8872    8.3712    0.0000 O   0  0
   18.2986    5.8286    0.0000 C   0  0
   17.5763    6.2428    0.0000 C   0  0
   16.8540    5.8286    0.0000 C   0  0
   16.1317    5.8286    0.0000 C   0  0
   15.4093    6.2428    0.0000 C   0  0
   14.6870    5.8286    0.0000 C   0  0
   13.9647    5.8286    0.0000 C   0  0
   13.2424    6.2428    0.0000 C   0  0
   12.5201    5.8286    0.0000 C   0  0
   11.7978    5.8286    0.0000 C   0  0
   11.0755    6.2428    0.0000 C   0  0
   10.3531    5.8286    0.0000 C   0  0
    9.6308    5.8286    0.0000 C   0  0
    8.9085    6.2428    0.0000 C   0  0
    8.1862    5.8286    0.0000 C   0  0
    7.4639    6.2428    0.0000 C   0  0
    6.7416    5.8286    0.0000 C   0  0
    6.0193    6.2428    0.0000 C   0  0
   17.2793    7.3722    0.0000 C   0  0
   16.5570    6.9595    0.0000 C   0  0
   15.8347    7.3722    0.0000 C   0  0
   15.1124    6.9595    0.0000 C   0  0
   14.3901    7.3722    0.0000 C   0  0
   13.6678    6.9595    0.0000 C   0  0
   12.9454    7.3722    0.0000 C   0  0
   12.2231    6.9595    0.0000 C   0  0
   11.5008    7.3722    0.0000 C   0  0
   10.7785    6.9595    0.0000 C   0  0
   10.0562    7.3722    0.0000 C   0  0
    9.3339    6.9595    0.0000 C   0  0
    8.6116    7.3722    0.0000 C   0  0
    7.8893    6.9595    0.0000 C   0  0
    7.1669    7.3722    0.0000 C   0  0
    6.4446    6.9595    0.0000 C   0  0
    5.7223    7.3722    0.0000 C   0  0
    5.0000    6.9595    0.0000 C   0  0
   21.4487   10.0266    0.0000 C   0  0
   20.7264    9.6129    0.0000 C   0  0
   20.0041   10.0266    0.0000 C   0  0
   19.2817    9.6129    0.0000 C   0  0
   18.5594   10.0266    0.0000 C   0  0
   17.8371    9.6129    0.0000 C   0  0
   17.1148   10.0266    0.0000 C   0  0
   16.3925    9.6129    0.0000 C   0  0
   15.6702   10.0266    0.0000 C   0  0
   14.9479    9.6129    0.0000 C   0  0
   14.2255   10.0266    0.0000 C   0  0
   13.5032    9.6129    0.0000 C   0  0
   12.7809   10.0266    0.0000 C   0  0
   12.0586    9.6129    0.0000 C   0  0
   11.3363   10.0266    0.0000 C   0  0
   10.6140    9.6129    0.0000 C   0  0
    9.8917   10.0266    0.0000 C   0  0
    9.1694    9.6129    0.0000 C   0  0
    8.4470   10.0266    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011703

> <Synonyms>
LMGL03011703

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011703

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24386

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5850    7.3722    0.0000 C   0  0
   20.8681    6.9594    0.0000 C   0  0  1  0  0  0
   20.1515    7.3722    0.0000 C   0  0
   19.4346    6.9594    0.0000 O   0  0
   18.7181    7.3722    0.0000 C   0  0
   18.7181    8.2005    0.0000 O   0  0
   20.4539    6.2428    0.0000 O   0  0
   19.7372    5.8285    0.0000 C   0  0
   19.7372    5.0000    0.0000 O   0  0
   19.0206    6.2428    0.0000 C   0  0
   18.0014    6.9594    0.0000 C   0  0
   21.5850    8.1998    0.0000 O   0  0
   22.1702    8.7851    0.0000 C   0  0
   22.1702    9.6127    0.0000 C   0  0
   22.8870    8.3712    0.0000 O   0  0
   18.2984    5.8285    0.0000 C   0  0
   17.5761    6.2428    0.0000 C   0  0
   16.8538    5.8285    0.0000 C   0  0
   16.1315    6.2428    0.0000 C   0  0
   15.4092    5.8285    0.0000 C   0  0
   14.6869    6.2428    0.0000 C   0  0
   13.9646    6.2428    0.0000 C   0  0
   13.2423    5.8285    0.0000 C   0  0
   12.5200    6.2428    0.0000 C   0  0
   11.7977    6.2428    0.0000 C   0  0
   11.0754    5.8285    0.0000 C   0  0
   10.3531    6.2428    0.0000 C   0  0
    9.6308    6.2428    0.0000 C   0  0
    8.9085    5.8285    0.0000 C   0  0
    8.1862    6.2428    0.0000 C   0  0
    7.4639    5.8285    0.0000 C   0  0
    6.7416    6.2428    0.0000 C   0  0
    6.0193    5.8285    0.0000 C   0  0
   17.2792    7.3722    0.0000 C   0  0
   16.5569    6.9594    0.0000 C   0  0
   15.8346    7.3722    0.0000 C   0  0
   15.1123    6.9594    0.0000 C   0  0
   14.3900    7.3722    0.0000 C   0  0
   13.6676    6.9594    0.0000 C   0  0
   12.9453    7.3722    0.0000 C   0  0
   12.2230    6.9594    0.0000 C   0  0
   11.5007    7.3722    0.0000 C   0  0
   10.7784    7.3722    0.0000 C   0  0
   10.0561    6.9594    0.0000 C   0  0
    9.3338    7.3722    0.0000 C   0  0
    8.6115    6.9594    0.0000 C   0  0
    7.8892    7.3722    0.0000 C   0  0
    7.1669    6.9594    0.0000 C   0  0
    6.4446    7.3722    0.0000 C   0  0
    5.7223    6.9594    0.0000 C   0  0
    5.0000    7.3722    0.0000 C   0  0
   21.4485   10.0265    0.0000 C   0  0
   20.7262    9.6128    0.0000 C   0  0
   20.0039   10.0265    0.0000 C   0  0
   19.2816    9.6128    0.0000 C   0  0
   18.5593   10.0265    0.0000 C   0  0
   17.8369    9.6128    0.0000 C   0  0
   17.1146   10.0265    0.0000 C   0  0
   16.3923    9.6128    0.0000 C   0  0
   15.6700   10.0265    0.0000 C   0  0
   14.9477    9.6128    0.0000 C   0  0
   14.2254   10.0265    0.0000 C   0  0
   13.5031    9.6128    0.0000 C   0  0
   12.7808   10.0265    0.0000 C   0  0
   12.0585    9.6128    0.0000 C   0  0
   11.3362   10.0265    0.0000 C   0  0
   10.6139    9.6128    0.0000 C   0  0
    9.8916   10.0265    0.0000 C   0  0
    9.1693    9.6128    0.0000 C   0  0
    8.4470   10.0265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011704

> <Synonyms>
LMGL03011704

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011704

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24387

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.5848    7.3721    0.0000 C   0  0
   20.8679    6.9594    0.0000 C   0  0  1  0  0  0
   20.1513    7.3721    0.0000 C   0  0
   19.4345    6.9594    0.0000 O   0  0
   18.7179    7.3721    0.0000 C   0  0
   18.7179    8.2005    0.0000 O   0  0
   20.4537    6.2427    0.0000 O   0  0
   19.7370    5.8285    0.0000 C   0  0
   19.7370    5.0000    0.0000 O   0  0
   19.0204    6.2427    0.0000 C   0  0
   18.0012    6.9594    0.0000 C   0  0
   21.5848    8.1998    0.0000 O   0  0
   22.1699    8.7850    0.0000 C   0  0
   22.1699    9.6127    0.0000 C   0  0
   22.8867    8.3711    0.0000 O   0  0
   18.2982    5.8285    0.0000 C   0  0
   17.5760    6.2427    0.0000 C   0  0
   16.8537    5.8285    0.0000 C   0  0
   16.1314    6.2427    0.0000 C   0  0
   15.4091    5.8285    0.0000 C   0  0
   14.6868    6.2427    0.0000 C   0  0
   13.9645    5.8285    0.0000 C   0  0
   13.2422    6.2427    0.0000 C   0  0
   12.5199    5.8285    0.0000 C   0  0
   11.7976    5.8285    0.0000 C   0  0
   11.0753    6.2427    0.0000 C   0  0
   10.3530    5.8285    0.0000 C   0  0
    9.6307    5.8285    0.0000 C   0  0
    8.9084    6.2427    0.0000 C   0  0
    8.1861    5.8285    0.0000 C   0  0
    7.4638    6.2427    0.0000 C   0  0
    6.7415    5.8285    0.0000 C   0  0
    6.0192    6.2427    0.0000 C   0  0
   17.2790    7.3721    0.0000 C   0  0
   16.5567    6.9594    0.0000 C   0  0
   15.8344    7.3721    0.0000 C   0  0
   15.1121    6.9594    0.0000 C   0  0
   14.3898    7.3721    0.0000 C   0  0
   13.6675    6.9594    0.0000 C   0  0
   12.9452    7.3721    0.0000 C   0  0
   12.2229    6.9594    0.0000 C   0  0
   11.5007    7.3721    0.0000 C   0  0
   10.7784    7.3721    0.0000 C   0  0
   10.0561    6.9594    0.0000 C   0  0
    9.3338    7.3721    0.0000 C   0  0
    8.6115    7.3721    0.0000 C   0  0
    7.8892    6.9594    0.0000 C   0  0
    7.1669    7.3721    0.0000 C   0  0
    6.4446    6.9594    0.0000 C   0  0
    5.7223    7.3721    0.0000 C   0  0
    5.0000    6.9594    0.0000 C   0  0
   21.4483   10.0265    0.0000 C   0  0
   20.7260    9.6128    0.0000 C   0  0
   20.0037   10.0265    0.0000 C   0  0
   19.2814    9.6128    0.0000 C   0  0
   18.5591   10.0265    0.0000 C   0  0
   17.8368    9.6128    0.0000 C   0  0
   17.1145   10.0265    0.0000 C   0  0
   16.3922    9.6128    0.0000 C   0  0
   15.6699   10.0265    0.0000 C   0  0
   14.9476    9.6128    0.0000 C   0  0
   14.2253   10.0265    0.0000 C   0  0
   13.5030    9.6128    0.0000 C   0  0
   12.7807   10.0265    0.0000 C   0  0
   12.0584    9.6128    0.0000 C   0  0
   11.3361   10.0265    0.0000 C   0  0
   10.6138    9.6128    0.0000 C   0  0
    9.8915   10.0265    0.0000 C   0  0
    9.1692    9.6128    0.0000 C   0  0
    8.4469   10.0265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011705

> <Synonyms>
LMGL03011705

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011705

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24388

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9122    7.3585    0.0000 C   0  0
   21.1995    6.9481    0.0000 C   0  0  1  0  0  0
   20.4870    7.3585    0.0000 C   0  0
   19.7743    6.9481    0.0000 O   0  0
   19.0618    7.3585    0.0000 C   0  0
   19.0618    8.1820    0.0000 O   0  0
   20.7876    6.2356    0.0000 O   0  0
   20.0751    5.8238    0.0000 C   0  0
   20.0751    5.0000    0.0000 O   0  0
   19.3626    6.2356    0.0000 C   0  0
   18.3493    6.9481    0.0000 C   0  0
   21.9122    8.1813    0.0000 O   0  0
   22.4940    8.7632    0.0000 C   0  0
   22.4940    9.5861    0.0000 C   0  0
   23.2067    8.3517    0.0000 O   0  0
   18.6446    5.8238    0.0000 C   0  0
   17.9265    6.2356    0.0000 C   0  0
   17.2083    5.8238    0.0000 C   0  0
   16.4902    6.2356    0.0000 C   0  0
   15.7720    5.8238    0.0000 C   0  0
   15.0539    6.2356    0.0000 C   0  0
   14.3358    5.8238    0.0000 C   0  0
   13.6176    6.2356    0.0000 C   0  0
   12.8995    5.8238    0.0000 C   0  0
   12.1814    6.2356    0.0000 C   0  0
   11.4632    5.8238    0.0000 C   0  0
   10.7451    6.2356    0.0000 C   0  0
   10.0270    5.8238    0.0000 C   0  0
    9.3088    6.2356    0.0000 C   0  0
    8.5907    5.8238    0.0000 C   0  0
    7.8725    6.2356    0.0000 C   0  0
    7.1544    5.8238    0.0000 C   0  0
    6.4363    6.2356    0.0000 C   0  0
    5.7181    5.8238    0.0000 C   0  0
    5.0000    6.2356    0.0000 C   0  0
   17.6312    7.3585    0.0000 C   0  0
   16.9131    6.9481    0.0000 C   0  0
   16.1950    7.3585    0.0000 C   0  0
   15.4768    6.9481    0.0000 C   0  0
   14.7587    7.3585    0.0000 C   0  0
   14.0405    6.9481    0.0000 C   0  0
   13.3224    7.3585    0.0000 C   0  0
   12.6043    7.3585    0.0000 C   0  0
   11.8861    6.9481    0.0000 C   0  0
   11.1680    7.3585    0.0000 C   0  0
   10.4499    6.9481    0.0000 C   0  0
    9.7317    7.3585    0.0000 C   0  0
    9.0136    6.9481    0.0000 C   0  0
    8.2954    7.3585    0.0000 C   0  0
    7.5773    6.9481    0.0000 C   0  0
    6.8592    7.3585    0.0000 C   0  0
   21.7765    9.9975    0.0000 C   0  0
   21.0583    9.5862    0.0000 C   0  0
   20.3402    9.9975    0.0000 C   0  0
   19.6221    9.5862    0.0000 C   0  0
   18.9039    9.9975    0.0000 C   0  0
   18.1858    9.5862    0.0000 C   0  0
   17.4676    9.9975    0.0000 C   0  0
   16.7495    9.5862    0.0000 C   0  0
   16.0314    9.9975    0.0000 C   0  0
   15.3132    9.5862    0.0000 C   0  0
   14.5951    9.9975    0.0000 C   0  0
   13.8770    9.5862    0.0000 C   0  0
   13.1588    9.9975    0.0000 C   0  0
   12.4407    9.5862    0.0000 C   0  0
   11.7226    9.9975    0.0000 C   0  0
   11.0044    9.5862    0.0000 C   0  0
   10.2863    9.9975    0.0000 C   0  0
    9.5681    9.5862    0.0000 C   0  0
    8.8500    9.9975    0.0000 C   0  0
    8.1319    9.5862    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011706

> <Synonyms>
LMGL03011706

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011706

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24389

> <Molecular_Formula>
C65H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.93979

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2255    7.3631    0.0000 C   0  0
   20.5114    6.9519    0.0000 C   0  0  1  0  0  0
   19.7975    7.3631    0.0000 C   0  0
   19.0834    6.9519    0.0000 O   0  0
   18.3696    7.3631    0.0000 C   0  0
   18.3696    8.1882    0.0000 O   0  0
   20.0987    6.2380    0.0000 O   0  0
   19.3848    5.8254    0.0000 C   0  0
   19.3848    5.0000    0.0000 O   0  0
   18.6710    6.2380    0.0000 C   0  0
   17.6556    6.9519    0.0000 C   0  0
   21.2255    8.1875    0.0000 O   0  0
   21.8084    8.7705    0.0000 C   0  0
   21.8084    9.5950    0.0000 C   0  0
   22.5224    8.3582    0.0000 O   0  0
   17.9515    5.8254    0.0000 C   0  0
   17.2320    6.2380    0.0000 C   0  0
   16.5125    5.8254    0.0000 C   0  0
   15.7929    6.2380    0.0000 C   0  0
   15.0734    5.8254    0.0000 C   0  0
   14.3539    6.2380    0.0000 C   0  0
   13.6344    5.8254    0.0000 C   0  0
   12.9148    6.2380    0.0000 C   0  0
   12.1953    5.8254    0.0000 C   0  0
   11.4758    6.2380    0.0000 C   0  0
   10.7562    5.8254    0.0000 C   0  0
   10.0367    6.2380    0.0000 C   0  0
    9.3172    5.8254    0.0000 C   0  0
    8.5976    6.2380    0.0000 C   0  0
    7.8781    5.8254    0.0000 C   0  0
    7.1586    6.2380    0.0000 C   0  0
    6.4391    5.8254    0.0000 C   0  0
    5.7195    6.2380    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9362    7.3631    0.0000 C   0  0
   16.2167    6.9519    0.0000 C   0  0
   15.4971    7.3631    0.0000 C   0  0
   14.7776    6.9519    0.0000 C   0  0
   14.0581    7.3631    0.0000 C   0  0
   13.3385    6.9519    0.0000 C   0  0
   12.6190    7.3631    0.0000 C   0  0
   11.8995    7.3631    0.0000 C   0  0
   11.1800    6.9519    0.0000 C   0  0
   10.4604    7.3631    0.0000 C   0  0
    9.7409    7.3631    0.0000 C   0  0
    9.0214    6.9519    0.0000 C   0  0
    8.3018    7.3631    0.0000 C   0  0
    7.5823    6.9519    0.0000 C   0  0
    6.8628    7.3631    0.0000 C   0  0
    6.1433    6.9519    0.0000 C   0  0
   21.0895   10.0072    0.0000 C   0  0
   20.3700    9.5951    0.0000 C   0  0
   19.6504   10.0072    0.0000 C   0  0
   18.9309    9.5951    0.0000 C   0  0
   18.2114   10.0072    0.0000 C   0  0
   17.4918    9.5951    0.0000 C   0  0
   16.7723   10.0072    0.0000 C   0  0
   16.0528    9.5951    0.0000 C   0  0
   15.3332   10.0072    0.0000 C   0  0
   14.6137    9.5951    0.0000 C   0  0
   13.8942   10.0072    0.0000 C   0  0
   13.1747    9.5951    0.0000 C   0  0
   12.4551   10.0072    0.0000 C   0  0
   11.7356    9.5951    0.0000 C   0  0
   11.0161   10.0072    0.0000 C   0  0
   10.2965    9.5951    0.0000 C   0  0
    9.5770   10.0072    0.0000 C   0  0
    8.8575    9.5951    0.0000 C   0  0
    8.1379   10.0072    0.0000 C   0  0
    7.4184    9.5951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011707

> <Synonyms>
LMGL03011707

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011707

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24390

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6887    7.3909    0.0000 C   0  0
   19.9662    6.9749    0.0000 C   0  0  1  0  0  0
   19.2439    7.3909    0.0000 C   0  0
   18.5214    6.9749    0.0000 O   0  0
   17.7991    7.3909    0.0000 C   0  0
   17.7991    8.2258    0.0000 O   0  0
   19.5487    6.2526    0.0000 O   0  0
   18.8264    5.8351    0.0000 C   0  0
   18.8264    5.0000    0.0000 O   0  0
   18.1041    6.2526    0.0000 C   0  0
   17.0768    6.9749    0.0000 C   0  0
   20.6887    8.2251    0.0000 O   0  0
   21.2785    8.8150    0.0000 C   0  0
   21.2785    9.6492    0.0000 C   0  0
   22.0010    8.3978    0.0000 O   0  0
   17.3762    5.8351    0.0000 C   0  0
   16.6482    6.2526    0.0000 C   0  0
   15.9202    5.8351    0.0000 C   0  0
   15.1922    5.8351    0.0000 C   0  0
   14.4641    6.2526    0.0000 C   0  0
   13.7361    5.8351    0.0000 C   0  0
   13.0081    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3489    7.3909    0.0000 C   0  0
   15.6209    6.9749    0.0000 C   0  0
   14.8929    7.3909    0.0000 C   0  0
   14.1649    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3408    6.9749    0.0000 C   0  0
    7.6128    7.3909    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5511   10.0663    0.0000 C   0  0
   19.8231    9.6493    0.0000 C   0  0
   19.0951   10.0663    0.0000 C   0  0
   18.3671    9.6493    0.0000 C   0  0
   17.6391   10.0663    0.0000 C   0  0
   16.9111    9.6493    0.0000 C   0  0
   16.1831   10.0663    0.0000 C   0  0
   15.4551    9.6493    0.0000 C   0  0
   14.7270   10.0663    0.0000 C   0  0
   13.9990    9.6493    0.0000 C   0  0
   13.2710   10.0663    0.0000 C   0  0
   12.5430    9.6493    0.0000 C   0  0
   11.8150   10.0663    0.0000 C   0  0
   11.0870    9.6493    0.0000 C   0  0
   10.3590   10.0663    0.0000 C   0  0
    9.6310    9.6493    0.0000 C   0  0
    8.9030   10.0663    0.0000 C   0  0
    8.1749    9.6493    0.0000 C   0  0
    7.4469   10.0663    0.0000 C   0  0
    6.7189    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011708

> <Synonyms>
LMGL03011708

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011708

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24391

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8628    7.3722    0.0000 C   0  0
   20.1459    6.9595    0.0000 C   0  0  1  0  0  0
   19.4293    7.3722    0.0000 C   0  0
   18.7124    6.9595    0.0000 O   0  0
   17.9958    7.3722    0.0000 C   0  0
   17.9958    8.2005    0.0000 O   0  0
   19.7317    6.2428    0.0000 O   0  0
   19.0150    5.8285    0.0000 C   0  0
   19.0150    5.0000    0.0000 O   0  0
   18.2984    6.2428    0.0000 C   0  0
   17.2791    6.9595    0.0000 C   0  0
   20.8628    8.1998    0.0000 O   0  0
   21.4479    8.7851    0.0000 C   0  0
   21.4479    9.6127    0.0000 C   0  0
   22.1647    8.3712    0.0000 O   0  0
   17.5762    5.8285    0.0000 C   0  0
   16.8539    6.2428    0.0000 C   0  0
   16.1316    5.8285    0.0000 C   0  0
   15.4092    5.8285    0.0000 C   0  0
   14.6869    6.2428    0.0000 C   0  0
   13.9646    5.8285    0.0000 C   0  0
   13.2423    5.8285    0.0000 C   0  0
   12.5200    6.2428    0.0000 C   0  0
   11.7977    5.8285    0.0000 C   0  0
   11.0754    5.8285    0.0000 C   0  0
   10.3531    6.2428    0.0000 C   0  0
    9.6308    5.8285    0.0000 C   0  0
    8.9085    5.8285    0.0000 C   0  0
    8.1862    6.2428    0.0000 C   0  0
    7.4639    5.8285    0.0000 C   0  0
    6.7416    6.2428    0.0000 C   0  0
    6.0193    5.8285    0.0000 C   0  0
    5.2969    6.2428    0.0000 C   0  0
   16.5569    7.3722    0.0000 C   0  0
   15.8346    6.9595    0.0000 C   0  0
   15.1123    7.3722    0.0000 C   0  0
   14.3900    6.9595    0.0000 C   0  0
   13.6677    7.3722    0.0000 C   0  0
   12.9454    6.9595    0.0000 C   0  0
   12.2231    7.3722    0.0000 C   0  0
   11.5008    6.9595    0.0000 C   0  0
   10.7785    7.3722    0.0000 C   0  0
   10.0561    6.9595    0.0000 C   0  0
    9.3338    7.3722    0.0000 C   0  0
    8.6115    6.9595    0.0000 C   0  0
    7.8892    7.3722    0.0000 C   0  0
    7.1669    6.9595    0.0000 C   0  0
    6.4446    7.3722    0.0000 C   0  0
    5.7223    6.9595    0.0000 C   0  0
    5.0000    7.3722    0.0000 C   0  0
   20.7262   10.0266    0.0000 C   0  0
   20.0039    9.6128    0.0000 C   0  0
   19.2816   10.0266    0.0000 C   0  0
   18.5593    9.6128    0.0000 C   0  0
   17.8370   10.0266    0.0000 C   0  0
   17.1147    9.6128    0.0000 C   0  0
   16.3924   10.0266    0.0000 C   0  0
   15.6701    9.6128    0.0000 C   0  0
   14.9478   10.0266    0.0000 C   0  0
   14.2255    9.6128    0.0000 C   0  0
   13.5032   10.0266    0.0000 C   0  0
   12.7809    9.6128    0.0000 C   0  0
   12.0585   10.0266    0.0000 C   0  0
   11.3362    9.6128    0.0000 C   0  0
   10.6139   10.0266    0.0000 C   0  0
    9.8916    9.6128    0.0000 C   0  0
    9.1693   10.0266    0.0000 C   0  0
    8.4470    9.6128    0.0000 C   0  0
    7.7247   10.0266    0.0000 C   0  0
    7.0024    9.6128    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011709

> <Synonyms>
LMGL03011709

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011709

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24392

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5519    7.3674    0.0000 C   0  0
   20.8365    6.9555    0.0000 C   0  0  1  0  0  0
   20.1213    7.3674    0.0000 C   0  0
   19.4059    6.9555    0.0000 O   0  0
   18.6907    7.3674    0.0000 C   0  0
   18.6907    8.1941    0.0000 O   0  0
   20.4231    6.2403    0.0000 O   0  0
   19.7078    5.8269    0.0000 C   0  0
   19.7078    5.0000    0.0000 O   0  0
   18.9927    6.2403    0.0000 C   0  0
   17.9755    6.9555    0.0000 C   0  0
   21.5519    8.1934    0.0000 O   0  0
   22.1359    8.7775    0.0000 C   0  0
   22.1359    9.6035    0.0000 C   0  0
   22.8513    8.3644    0.0000 O   0  0
   18.2719    5.8269    0.0000 C   0  0
   17.5510    6.2403    0.0000 C   0  0
   16.8302    5.8269    0.0000 C   0  0
   16.1093    6.2403    0.0000 C   0  0
   15.3885    5.8269    0.0000 C   0  0
   14.6676    6.2403    0.0000 C   0  0
   13.9467    6.2403    0.0000 C   0  0
   13.2259    5.8269    0.0000 C   0  0
   12.5050    6.2403    0.0000 C   0  0
   11.7841    6.2403    0.0000 C   0  0
   11.0633    5.8269    0.0000 C   0  0
   10.3424    6.2403    0.0000 C   0  0
    9.6215    6.2403    0.0000 C   0  0
    8.9007    5.8269    0.0000 C   0  0
    8.1798    6.2403    0.0000 C   0  0
    7.4589    5.8269    0.0000 C   0  0
    6.7381    6.2403    0.0000 C   0  0
    6.0172    5.8269    0.0000 C   0  0
   17.2547    7.3674    0.0000 C   0  0
   16.5338    6.9555    0.0000 C   0  0
   15.8130    7.3674    0.0000 C   0  0
   15.0921    6.9555    0.0000 C   0  0
   14.3712    7.3674    0.0000 C   0  0
   13.6504    6.9555    0.0000 C   0  0
   12.9295    7.3674    0.0000 C   0  0
   12.2086    6.9555    0.0000 C   0  0
   11.4878    7.3674    0.0000 C   0  0
   10.7669    6.9555    0.0000 C   0  0
   10.0460    7.3674    0.0000 C   0  0
    9.3252    6.9555    0.0000 C   0  0
    8.6043    7.3674    0.0000 C   0  0
    7.8835    6.9555    0.0000 C   0  0
    7.1626    7.3674    0.0000 C   0  0
    6.4417    6.9555    0.0000 C   0  0
    5.7209    7.3674    0.0000 C   0  0
    5.0000    6.9555    0.0000 C   0  0
   21.4157   10.0165    0.0000 C   0  0
   20.6948    9.6036    0.0000 C   0  0
   19.9740   10.0165    0.0000 C   0  0
   19.2531    9.6036    0.0000 C   0  0
   18.5322   10.0165    0.0000 C   0  0
   17.8114    9.6036    0.0000 C   0  0
   17.0905   10.0165    0.0000 C   0  0
   16.3696    9.6036    0.0000 C   0  0
   15.6488   10.0165    0.0000 C   0  0
   14.9279    9.6036    0.0000 C   0  0
   14.2070   10.0165    0.0000 C   0  0
   13.4862    9.6036    0.0000 C   0  0
   12.7653   10.0165    0.0000 C   0  0
   12.0444    9.6036    0.0000 C   0  0
   11.3236   10.0165    0.0000 C   0  0
   10.6027    9.6036    0.0000 C   0  0
    9.8819   10.0165    0.0000 C   0  0
    9.1610    9.6036    0.0000 C   0  0
    8.4401   10.0165    0.0000 C   0  0
    7.7193    9.6036    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011710

> <Synonyms>
LMGL03011710

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011710

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24393

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5517    7.3674    0.0000 C   0  0
   20.8363    6.9555    0.0000 C   0  0  1  0  0  0
   20.1211    7.3674    0.0000 C   0  0
   19.4057    6.9555    0.0000 O   0  0
   18.6905    7.3674    0.0000 C   0  0
   18.6905    8.1941    0.0000 O   0  0
   20.4229    6.2403    0.0000 O   0  0
   19.7076    5.8269    0.0000 C   0  0
   19.7076    5.0000    0.0000 O   0  0
   18.9925    6.2403    0.0000 C   0  0
   17.9753    6.9555    0.0000 C   0  0
   21.5517    8.1934    0.0000 O   0  0
   22.1357    8.7775    0.0000 C   0  0
   22.1357    9.6035    0.0000 C   0  0
   22.8511    8.3644    0.0000 O   0  0
   18.2717    5.8269    0.0000 C   0  0
   17.5509    6.2403    0.0000 C   0  0
   16.8300    5.8269    0.0000 C   0  0
   16.1092    6.2403    0.0000 C   0  0
   15.3883    5.8269    0.0000 C   0  0
   14.6675    6.2403    0.0000 C   0  0
   13.9466    5.8269    0.0000 C   0  0
   13.2258    6.2403    0.0000 C   0  0
   12.5049    5.8269    0.0000 C   0  0
   11.7840    5.8269    0.0000 C   0  0
   11.0632    6.2403    0.0000 C   0  0
   10.3423    5.8269    0.0000 C   0  0
    9.6215    5.8269    0.0000 C   0  0
    8.9006    6.2403    0.0000 C   0  0
    8.1798    5.8269    0.0000 C   0  0
    7.4589    6.2403    0.0000 C   0  0
    6.7381    5.8269    0.0000 C   0  0
    6.0172    6.2403    0.0000 C   0  0
   17.2545    7.3674    0.0000 C   0  0
   16.5337    6.9555    0.0000 C   0  0
   15.8128    7.3674    0.0000 C   0  0
   15.0920    6.9555    0.0000 C   0  0
   14.3711    7.3674    0.0000 C   0  0
   13.6503    6.9555    0.0000 C   0  0
   12.9294    7.3674    0.0000 C   0  0
   12.2086    6.9555    0.0000 C   0  0
   11.4877    7.3674    0.0000 C   0  0
   10.7668    7.3674    0.0000 C   0  0
   10.0460    6.9555    0.0000 C   0  0
    9.3251    7.3674    0.0000 C   0  0
    8.6043    6.9555    0.0000 C   0  0
    7.8834    7.3674    0.0000 C   0  0
    7.1626    6.9555    0.0000 C   0  0
    6.4417    7.3674    0.0000 C   0  0
    5.7209    6.9555    0.0000 C   0  0
    5.0000    7.3674    0.0000 C   0  0
   21.4155   10.0164    0.0000 C   0  0
   20.6946    9.6036    0.0000 C   0  0
   19.9738   10.0164    0.0000 C   0  0
   19.2529    9.6036    0.0000 C   0  0
   18.5321   10.0164    0.0000 C   0  0
   17.8112    9.6036    0.0000 C   0  0
   17.0903   10.0164    0.0000 C   0  0
   16.3695    9.6036    0.0000 C   0  0
   15.6486   10.0164    0.0000 C   0  0
   14.9278    9.6036    0.0000 C   0  0
   14.2069   10.0164    0.0000 C   0  0
   13.4861    9.6036    0.0000 C   0  0
   12.7652   10.0164    0.0000 C   0  0
   12.0444    9.6036    0.0000 C   0  0
   11.3235   10.0164    0.0000 C   0  0
   10.6026    9.6036    0.0000 C   0  0
    9.8818   10.0164    0.0000 C   0  0
    9.1609    9.6036    0.0000 C   0  0
    8.4401   10.0164    0.0000 C   0  0
    7.7192    9.6036    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011711

> <Synonyms>
LMGL03011711

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011711

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24394

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0095    7.3720    0.0000 C   0  0
   21.2926    6.9593    0.0000 C   0  0  1  0  0  0
   20.5761    7.3720    0.0000 C   0  0
   19.8592    6.9593    0.0000 O   0  0
   19.1427    7.3720    0.0000 C   0  0
   19.1427    8.2003    0.0000 O   0  0
   20.8784    6.2427    0.0000 O   0  0
   20.1618    5.8285    0.0000 C   0  0
   20.1618    5.0000    0.0000 O   0  0
   19.4452    6.2427    0.0000 C   0  0
   18.4260    6.9593    0.0000 C   0  0
   22.0095    8.1996    0.0000 O   0  0
   22.5946    8.7849    0.0000 C   0  0
   22.5946    9.6125    0.0000 C   0  0
   23.3114    8.3710    0.0000 O   0  0
   18.7231    5.8285    0.0000 C   0  0
   18.0008    6.2427    0.0000 C   0  0
   17.2785    5.8285    0.0000 C   0  0
   16.5563    6.2427    0.0000 C   0  0
   15.8340    5.8285    0.0000 C   0  0
   15.1117    6.2427    0.0000 C   0  0
   14.3895    5.8285    0.0000 C   0  0
   13.6672    6.2427    0.0000 C   0  0
   12.9449    5.8285    0.0000 C   0  0
   12.2227    6.2427    0.0000 C   0  0
   11.5004    5.8285    0.0000 C   0  0
   10.7781    5.8285    0.0000 C   0  0
   10.0559    6.2427    0.0000 C   0  0
    9.3336    5.8285    0.0000 C   0  0
    8.6113    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1668    6.2427    0.0000 C   0  0
    6.4445    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   17.7039    7.3720    0.0000 C   0  0
   16.9816    6.9593    0.0000 C   0  0
   16.2593    7.3720    0.0000 C   0  0
   15.5371    6.9593    0.0000 C   0  0
   14.8148    7.3720    0.0000 C   0  0
   14.0925    6.9593    0.0000 C   0  0
   13.3703    7.3720    0.0000 C   0  0
   12.6480    7.3720    0.0000 C   0  0
   11.9257    6.9593    0.0000 C   0  0
   11.2035    7.3720    0.0000 C   0  0
   10.4812    7.3720    0.0000 C   0  0
    9.7589    6.9593    0.0000 C   0  0
    9.0367    7.3720    0.0000 C   0  0
    8.3144    6.9593    0.0000 C   0  0
    7.5921    7.3720    0.0000 C   0  0
   21.8729   10.0263    0.0000 C   0  0
   21.1507    9.6126    0.0000 C   0  0
   20.4284   10.0263    0.0000 C   0  0
   19.7062    9.6126    0.0000 C   0  0
   18.9839   10.0263    0.0000 C   0  0
   18.2616    9.6126    0.0000 C   0  0
   17.5394   10.0263    0.0000 C   0  0
   16.8171    9.6126    0.0000 C   0  0
   16.0948   10.0263    0.0000 C   0  0
   15.3726    9.6126    0.0000 C   0  0
   14.6503   10.0263    0.0000 C   0  0
   13.9280   10.0263    0.0000 C   0  0
   13.2058    9.6126    0.0000 C   0  0
   12.4835   10.0263    0.0000 C   0  0
   11.7612    9.6126    0.0000 C   0  0
   11.0390   10.0263    0.0000 C   0  0
   10.3167    9.6126    0.0000 C   0  0
    9.5944   10.0263    0.0000 C   0  0
    8.8722    9.6126    0.0000 C   0  0
    8.1499   10.0263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011712

> <Synonyms>
LMGL03011712

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011712

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24395

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9124    7.3585    0.0000 C   0  0
   21.1996    6.9482    0.0000 C   0  0  1  0  0  0
   20.4871    7.3585    0.0000 C   0  0
   19.7744    6.9482    0.0000 O   0  0
   19.0619    7.3585    0.0000 C   0  0
   19.0619    8.1821    0.0000 O   0  0
   20.7878    6.2356    0.0000 O   0  0
   20.0752    5.8238    0.0000 C   0  0
   20.0752    5.0000    0.0000 O   0  0
   19.3628    6.2356    0.0000 C   0  0
   18.3494    6.9482    0.0000 C   0  0
   21.9124    8.1814    0.0000 O   0  0
   22.4942    8.7633    0.0000 C   0  0
   22.4942    9.5861    0.0000 C   0  0
   23.2068    8.3517    0.0000 O   0  0
   18.6447    5.8238    0.0000 C   0  0
   17.9266    6.2356    0.0000 C   0  0
   17.2084    5.8238    0.0000 C   0  0
   16.4903    6.2356    0.0000 C   0  0
   15.7721    5.8238    0.0000 C   0  0
   15.0540    6.2356    0.0000 C   0  0
   14.3359    5.8238    0.0000 C   0  0
   13.6177    6.2356    0.0000 C   0  0
   12.8996    5.8238    0.0000 C   0  0
   12.1814    6.2356    0.0000 C   0  0
   11.4633    5.8238    0.0000 C   0  0
   10.7451    6.2356    0.0000 C   0  0
   10.0270    5.8238    0.0000 C   0  0
    9.3089    6.2356    0.0000 C   0  0
    8.5907    5.8238    0.0000 C   0  0
    7.8726    6.2356    0.0000 C   0  0
    7.1544    5.8238    0.0000 C   0  0
    6.4363    6.2356    0.0000 C   0  0
    5.7181    5.8238    0.0000 C   0  0
    5.0000    6.2356    0.0000 C   0  0
   17.6313    7.3585    0.0000 C   0  0
   16.9132    6.9482    0.0000 C   0  0
   16.1950    7.3585    0.0000 C   0  0
   15.4769    6.9482    0.0000 C   0  0
   14.7588    7.3585    0.0000 C   0  0
   14.0406    6.9482    0.0000 C   0  0
   13.3225    7.3585    0.0000 C   0  0
   12.6043    6.9482    0.0000 C   0  0
   11.8862    7.3585    0.0000 C   0  0
   11.1680    6.9482    0.0000 C   0  0
   10.4499    7.3585    0.0000 C   0  0
    9.7318    6.9482    0.0000 C   0  0
    9.0136    7.3585    0.0000 C   0  0
    8.2955    6.9482    0.0000 C   0  0
    7.5773    7.3585    0.0000 C   0  0
    6.8592    6.9482    0.0000 C   0  0
   21.7766    9.9976    0.0000 C   0  0
   21.0585    9.5862    0.0000 C   0  0
   20.3403    9.9976    0.0000 C   0  0
   19.6222    9.5862    0.0000 C   0  0
   18.9040    9.9976    0.0000 C   0  0
   18.1859    9.5862    0.0000 C   0  0
   17.4678    9.9976    0.0000 C   0  0
   16.7496    9.5862    0.0000 C   0  0
   16.0315    9.9976    0.0000 C   0  0
   15.3133    9.5862    0.0000 C   0  0
   14.5952    9.9976    0.0000 C   0  0
   13.8770    9.9976    0.0000 C   0  0
   13.1589    9.5862    0.0000 C   0  0
   12.4408    9.9976    0.0000 C   0  0
   11.7226    9.5862    0.0000 C   0  0
   11.0045    9.9976    0.0000 C   0  0
   10.2863    9.5862    0.0000 C   0  0
    9.5682    9.9976    0.0000 C   0  0
    8.8500    9.5862    0.0000 C   0  0
    8.1319    9.9976    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011713

> <Synonyms>
LMGL03011713

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011713

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24396

> <Molecular_Formula>
C65H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.93979

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2256    7.3631    0.0000 C   0  0
   20.5115    6.9519    0.0000 C   0  0  1  0  0  0
   19.7977    7.3631    0.0000 C   0  0
   19.0835    6.9519    0.0000 O   0  0
   18.3697    7.3631    0.0000 C   0  0
   18.3697    8.1882    0.0000 O   0  0
   20.0989    6.2380    0.0000 O   0  0
   19.3849    5.8254    0.0000 C   0  0
   19.3849    5.0000    0.0000 O   0  0
   18.6711    6.2380    0.0000 C   0  0
   17.6557    6.9519    0.0000 C   0  0
   21.2256    8.1875    0.0000 O   0  0
   21.8086    8.7706    0.0000 C   0  0
   21.8086    9.5950    0.0000 C   0  0
   22.5226    8.3582    0.0000 O   0  0
   17.9516    5.8254    0.0000 C   0  0
   17.2321    6.2380    0.0000 C   0  0
   16.5126    5.8254    0.0000 C   0  0
   15.7930    6.2380    0.0000 C   0  0
   15.0735    5.8254    0.0000 C   0  0
   14.3540    6.2380    0.0000 C   0  0
   13.6344    5.8254    0.0000 C   0  0
   12.9149    6.2380    0.0000 C   0  0
   12.1954    5.8254    0.0000 C   0  0
   11.4758    6.2380    0.0000 C   0  0
   10.7563    5.8254    0.0000 C   0  0
   10.0367    6.2380    0.0000 C   0  0
    9.3172    5.8254    0.0000 C   0  0
    8.5977    6.2380    0.0000 C   0  0
    7.8781    5.8254    0.0000 C   0  0
    7.1586    6.2380    0.0000 C   0  0
    6.4391    5.8254    0.0000 C   0  0
    5.7195    6.2380    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9363    7.3631    0.0000 C   0  0
   16.2168    6.9519    0.0000 C   0  0
   15.4972    7.3631    0.0000 C   0  0
   14.7777    6.9519    0.0000 C   0  0
   14.0582    7.3631    0.0000 C   0  0
   13.3386    6.9519    0.0000 C   0  0
   12.6191    7.3631    0.0000 C   0  0
   11.8995    7.3631    0.0000 C   0  0
   11.1800    6.9519    0.0000 C   0  0
   10.4605    7.3631    0.0000 C   0  0
    9.7409    6.9519    0.0000 C   0  0
    9.0214    7.3631    0.0000 C   0  0
    8.3019    6.9519    0.0000 C   0  0
    7.5823    7.3631    0.0000 C   0  0
    6.8628    6.9519    0.0000 C   0  0
    6.1433    7.3631    0.0000 C   0  0
   21.0896   10.0073    0.0000 C   0  0
   20.3701    9.5951    0.0000 C   0  0
   19.6505   10.0073    0.0000 C   0  0
   18.9310    9.5951    0.0000 C   0  0
   18.2115   10.0073    0.0000 C   0  0
   17.4919    9.5951    0.0000 C   0  0
   16.7724   10.0073    0.0000 C   0  0
   16.0529    9.5951    0.0000 C   0  0
   15.3333   10.0073    0.0000 C   0  0
   14.6138    9.5951    0.0000 C   0  0
   13.8943   10.0073    0.0000 C   0  0
   13.1747   10.0073    0.0000 C   0  0
   12.4552    9.5951    0.0000 C   0  0
   11.7357   10.0073    0.0000 C   0  0
   11.0161    9.5951    0.0000 C   0  0
   10.2966   10.0073    0.0000 C   0  0
    9.5770    9.5951    0.0000 C   0  0
    8.8575   10.0073    0.0000 C   0  0
    8.1380    9.5951    0.0000 C   0  0
    7.4184   10.0073    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011714

> <Synonyms>
LMGL03011714

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011714

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24397

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6889    7.3909    0.0000 C   0  0
   19.9663    6.9750    0.0000 C   0  0  1  0  0  0
   19.2441    7.3909    0.0000 C   0  0
   18.5215    6.9750    0.0000 O   0  0
   17.7993    7.3909    0.0000 C   0  0
   17.7993    8.2258    0.0000 O   0  0
   19.5488    6.2526    0.0000 O   0  0
   18.8265    5.8351    0.0000 C   0  0
   18.8265    5.0000    0.0000 O   0  0
   18.1042    6.2526    0.0000 C   0  0
   17.0769    6.9750    0.0000 C   0  0
   20.6889    8.2251    0.0000 O   0  0
   21.2787    8.8150    0.0000 C   0  0
   21.2787    9.6492    0.0000 C   0  0
   22.0011    8.3978    0.0000 O   0  0
   17.3763    5.8351    0.0000 C   0  0
   16.6483    6.2526    0.0000 C   0  0
   15.9203    5.8351    0.0000 C   0  0
   15.1923    5.8351    0.0000 C   0  0
   14.4642    6.2526    0.0000 C   0  0
   13.7362    5.8351    0.0000 C   0  0
   13.0082    5.8351    0.0000 C   0  0
   12.2802    6.2526    0.0000 C   0  0
   11.5522    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3490    7.3909    0.0000 C   0  0
   15.6210    6.9750    0.0000 C   0  0
   14.8930    7.3909    0.0000 C   0  0
   14.1649    6.9750    0.0000 C   0  0
   13.4369    7.3909    0.0000 C   0  0
   12.7089    6.9750    0.0000 C   0  0
   11.9809    7.3909    0.0000 C   0  0
   11.2529    7.3909    0.0000 C   0  0
   10.5248    6.9750    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3408    6.9750    0.0000 C   0  0
    7.6128    7.3909    0.0000 C   0  0
    6.8848    6.9750    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9750    0.0000 C   0  0
   20.5513   10.0663    0.0000 C   0  0
   19.8233    9.6493    0.0000 C   0  0
   19.0952   10.0663    0.0000 C   0  0
   18.3672    9.6493    0.0000 C   0  0
   17.6392   10.0663    0.0000 C   0  0
   16.9112    9.6493    0.0000 C   0  0
   16.1832   10.0663    0.0000 C   0  0
   15.4551    9.6493    0.0000 C   0  0
   14.7271   10.0663    0.0000 C   0  0
   13.9991    9.6493    0.0000 C   0  0
   13.2711   10.0663    0.0000 C   0  0
   12.5431   10.0663    0.0000 C   0  0
   11.8151    9.6493    0.0000 C   0  0
   11.0870   10.0663    0.0000 C   0  0
   10.3590    9.6493    0.0000 C   0  0
    9.6310   10.0663    0.0000 C   0  0
    8.9030    9.6493    0.0000 C   0  0
    8.1750   10.0663    0.0000 C   0  0
    7.4469    9.6493    0.0000 C   0  0
    6.7189   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011715

> <Synonyms>
LMGL03011715

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011715

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24398

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6887    7.3909    0.0000 C   0  0
   19.9661    6.9749    0.0000 C   0  0  1  0  0  0
   19.2439    7.3909    0.0000 C   0  0
   18.5213    6.9749    0.0000 O   0  0
   17.7991    7.3909    0.0000 C   0  0
   17.7991    8.2258    0.0000 O   0  0
   19.5486    6.2526    0.0000 O   0  0
   18.8263    5.8351    0.0000 C   0  0
   18.8263    5.0000    0.0000 O   0  0
   18.1040    6.2526    0.0000 C   0  0
   17.0767    6.9749    0.0000 C   0  0
   20.6887    8.2251    0.0000 O   0  0
   21.2785    8.8150    0.0000 C   0  0
   21.2785    9.6491    0.0000 C   0  0
   22.0009    8.3978    0.0000 O   0  0
   17.3761    5.8351    0.0000 C   0  0
   16.6481    6.2526    0.0000 C   0  0
   15.9201    5.8351    0.0000 C   0  0
   15.1921    5.8351    0.0000 C   0  0
   14.4641    6.2526    0.0000 C   0  0
   13.7361    5.8351    0.0000 C   0  0
   13.0081    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3488    7.3909    0.0000 C   0  0
   15.6208    6.9749    0.0000 C   0  0
   14.8928    7.3909    0.0000 C   0  0
   14.1648    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5511   10.0662    0.0000 C   0  0
   19.8231    9.6492    0.0000 C   0  0
   19.0950   10.0662    0.0000 C   0  0
   18.3670    9.6492    0.0000 C   0  0
   17.6390   10.0662    0.0000 C   0  0
   16.9110    9.6492    0.0000 C   0  0
   16.1830   10.0662    0.0000 C   0  0
   15.4550    9.6492    0.0000 C   0  0
   14.7270   10.0662    0.0000 C   0  0
   13.9990    9.6492    0.0000 C   0  0
   13.2710   10.0662    0.0000 C   0  0
   12.5430   10.0662    0.0000 C   0  0
   11.8150    9.6492    0.0000 C   0  0
   11.0870   10.0662    0.0000 C   0  0
   10.3589    9.6492    0.0000 C   0  0
    9.6309   10.0662    0.0000 C   0  0
    8.9029    9.6492    0.0000 C   0  0
    8.1749   10.0662    0.0000 C   0  0
    7.4469    9.6492    0.0000 C   0  0
    6.7189   10.0662    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011716

> <Synonyms>
LMGL03011716

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011716

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24399

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8627    7.3722    0.0000 C   0  0
   20.1458    6.9594    0.0000 C   0  0  1  0  0  0
   19.4292    7.3722    0.0000 C   0  0
   18.7123    6.9594    0.0000 O   0  0
   17.9958    7.3722    0.0000 C   0  0
   17.9958    8.2005    0.0000 O   0  0
   19.7316    6.2428    0.0000 O   0  0
   19.0149    5.8285    0.0000 C   0  0
   19.0149    5.0000    0.0000 O   0  0
   18.2983    6.2428    0.0000 C   0  0
   17.2791    6.9594    0.0000 C   0  0
   20.8627    8.1998    0.0000 O   0  0
   21.4479    8.7851    0.0000 C   0  0
   21.4479    9.6127    0.0000 C   0  0
   22.1647    8.3712    0.0000 O   0  0
   17.5761    5.8285    0.0000 C   0  0
   16.8538    6.2428    0.0000 C   0  0
   16.1315    5.8285    0.0000 C   0  0
   15.4092    6.2428    0.0000 C   0  0
   14.6869    5.8285    0.0000 C   0  0
   13.9646    6.2428    0.0000 C   0  0
   13.2423    6.2428    0.0000 C   0  0
   12.5200    5.8285    0.0000 C   0  0
   11.7977    6.2428    0.0000 C   0  0
   11.0754    6.2428    0.0000 C   0  0
   10.3531    5.8285    0.0000 C   0  0
    9.6308    6.2428    0.0000 C   0  0
    8.9085    6.2428    0.0000 C   0  0
    8.1862    5.8285    0.0000 C   0  0
    7.4639    6.2428    0.0000 C   0  0
    6.7416    5.8285    0.0000 C   0  0
    6.0193    6.2428    0.0000 C   0  0
    5.2969    5.8285    0.0000 C   0  0
   16.5569    7.3722    0.0000 C   0  0
   15.8346    6.9594    0.0000 C   0  0
   15.1123    7.3722    0.0000 C   0  0
   14.3900    6.9594    0.0000 C   0  0
   13.6676    7.3722    0.0000 C   0  0
   12.9453    6.9594    0.0000 C   0  0
   12.2230    7.3722    0.0000 C   0  0
   11.5007    6.9594    0.0000 C   0  0
   10.7784    7.3722    0.0000 C   0  0
   10.0561    6.9594    0.0000 C   0  0
    9.3338    7.3722    0.0000 C   0  0
    8.6115    6.9594    0.0000 C   0  0
    7.8892    7.3722    0.0000 C   0  0
    7.1669    6.9594    0.0000 C   0  0
    6.4446    7.3722    0.0000 C   0  0
    5.7223    6.9594    0.0000 C   0  0
    5.0000    7.3722    0.0000 C   0  0
   20.7262   10.0265    0.0000 C   0  0
   20.0039    9.6128    0.0000 C   0  0
   19.2816   10.0265    0.0000 C   0  0
   18.5593    9.6128    0.0000 C   0  0
   17.8369   10.0265    0.0000 C   0  0
   17.1146    9.6128    0.0000 C   0  0
   16.3923   10.0265    0.0000 C   0  0
   15.6700    9.6128    0.0000 C   0  0
   14.9477   10.0265    0.0000 C   0  0
   14.2254    9.6128    0.0000 C   0  0
   13.5031   10.0265    0.0000 C   0  0
   12.7808   10.0265    0.0000 C   0  0
   12.0585    9.6128    0.0000 C   0  0
   11.3362   10.0265    0.0000 C   0  0
   10.6139    9.6128    0.0000 C   0  0
    9.8916   10.0265    0.0000 C   0  0
    9.1693    9.6128    0.0000 C   0  0
    8.4470   10.0265    0.0000 C   0  0
    7.7247    9.6128    0.0000 C   0  0
    7.0024   10.0265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011717

> <Synonyms>
LMGL03011717

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011717

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24400

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5519    7.3674    0.0000 C   0  0
   20.8364    6.9555    0.0000 C   0  0  1  0  0  0
   20.1213    7.3674    0.0000 C   0  0
   19.4058    6.9555    0.0000 O   0  0
   18.6907    7.3674    0.0000 C   0  0
   18.6907    8.1941    0.0000 O   0  0
   20.4230    6.2403    0.0000 O   0  0
   19.7078    5.8269    0.0000 C   0  0
   19.7078    5.0000    0.0000 O   0  0
   18.9926    6.2403    0.0000 C   0  0
   17.9754    6.9555    0.0000 C   0  0
   21.5519    8.1934    0.0000 O   0  0
   22.1359    8.7775    0.0000 C   0  0
   22.1359    9.6035    0.0000 C   0  0
   22.8512    8.3644    0.0000 O   0  0
   18.2719    5.8269    0.0000 C   0  0
   17.5510    6.2403    0.0000 C   0  0
   16.8301    5.8269    0.0000 C   0  0
   16.1093    6.2403    0.0000 C   0  0
   15.3884    5.8269    0.0000 C   0  0
   14.6675    6.2403    0.0000 C   0  0
   13.9467    5.8269    0.0000 C   0  0
   13.2258    6.2403    0.0000 C   0  0
   12.5050    5.8269    0.0000 C   0  0
   11.7841    5.8269    0.0000 C   0  0
   11.0632    6.2403    0.0000 C   0  0
   10.3424    5.8269    0.0000 C   0  0
    9.6215    5.8269    0.0000 C   0  0
    8.9007    6.2403    0.0000 C   0  0
    8.1798    5.8269    0.0000 C   0  0
    7.4589    6.2403    0.0000 C   0  0
    6.7381    5.8269    0.0000 C   0  0
    6.0172    6.2403    0.0000 C   0  0
   17.2546    7.3674    0.0000 C   0  0
   16.5338    6.9555    0.0000 C   0  0
   15.8129    7.3674    0.0000 C   0  0
   15.0921    6.9555    0.0000 C   0  0
   14.3712    7.3674    0.0000 C   0  0
   13.6503    6.9555    0.0000 C   0  0
   12.9295    7.3674    0.0000 C   0  0
   12.2086    6.9555    0.0000 C   0  0
   11.4878    7.3674    0.0000 C   0  0
   10.7669    6.9555    0.0000 C   0  0
   10.0460    7.3674    0.0000 C   0  0
    9.3252    6.9555    0.0000 C   0  0
    8.6043    7.3674    0.0000 C   0  0
    7.8834    6.9555    0.0000 C   0  0
    7.1626    7.3674    0.0000 C   0  0
    6.4417    6.9555    0.0000 C   0  0
    5.7209    7.3674    0.0000 C   0  0
    5.0000    6.9555    0.0000 C   0  0
   21.4156   10.0165    0.0000 C   0  0
   20.6947    9.6036    0.0000 C   0  0
   19.9739   10.0165    0.0000 C   0  0
   19.2530    9.6036    0.0000 C   0  0
   18.5322   10.0165    0.0000 C   0  0
   17.8113    9.6036    0.0000 C   0  0
   17.0904   10.0165    0.0000 C   0  0
   16.3696    9.6036    0.0000 C   0  0
   15.6487   10.0165    0.0000 C   0  0
   14.9279    9.6036    0.0000 C   0  0
   14.2070   10.0165    0.0000 C   0  0
   13.4861   10.0165    0.0000 C   0  0
   12.7653    9.6036    0.0000 C   0  0
   12.0444   10.0165    0.0000 C   0  0
   11.3236    9.6036    0.0000 C   0  0
   10.6027   10.0165    0.0000 C   0  0
    9.8818    9.6036    0.0000 C   0  0
    9.1610   10.0165    0.0000 C   0  0
    8.4401    9.6036    0.0000 C   0  0
    7.7192   10.0165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011718

> <Synonyms>
LMGL03011718

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011718

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24401

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5517    7.3674    0.0000 C   0  0
   20.8362    6.9555    0.0000 C   0  0  1  0  0  0
   20.1211    7.3674    0.0000 C   0  0
   19.4056    6.9555    0.0000 O   0  0
   18.6905    7.3674    0.0000 C   0  0
   18.6905    8.1941    0.0000 O   0  0
   20.4228    6.2403    0.0000 O   0  0
   19.7076    5.8269    0.0000 C   0  0
   19.7076    5.0000    0.0000 O   0  0
   18.9924    6.2403    0.0000 C   0  0
   17.9752    6.9555    0.0000 C   0  0
   21.5517    8.1934    0.0000 O   0  0
   22.1357    8.7775    0.0000 C   0  0
   22.1357    9.6034    0.0000 C   0  0
   22.8510    8.3644    0.0000 O   0  0
   18.2717    5.8269    0.0000 C   0  0
   17.5508    6.2403    0.0000 C   0  0
   16.8300    5.8269    0.0000 C   0  0
   16.1091    6.2403    0.0000 C   0  0
   15.3883    5.8269    0.0000 C   0  0
   14.6674    6.2403    0.0000 C   0  0
   13.9466    5.8269    0.0000 C   0  0
   13.2257    6.2403    0.0000 C   0  0
   12.5049    5.8269    0.0000 C   0  0
   11.7840    5.8269    0.0000 C   0  0
   11.0632    6.2403    0.0000 C   0  0
   10.3423    5.8269    0.0000 C   0  0
    9.6215    6.2403    0.0000 C   0  0
    8.9006    5.8269    0.0000 C   0  0
    8.1798    6.2403    0.0000 C   0  0
    7.4589    5.8269    0.0000 C   0  0
    6.7381    6.2403    0.0000 C   0  0
    6.0172    5.8269    0.0000 C   0  0
   17.2545    7.3674    0.0000 C   0  0
   16.5336    6.9555    0.0000 C   0  0
   15.8128    7.3674    0.0000 C   0  0
   15.0919    6.9555    0.0000 C   0  0
   14.3711    7.3674    0.0000 C   0  0
   13.6502    6.9555    0.0000 C   0  0
   12.9294    7.3674    0.0000 C   0  0
   12.2085    6.9555    0.0000 C   0  0
   11.4877    7.3674    0.0000 C   0  0
   10.7668    7.3674    0.0000 C   0  0
   10.0460    6.9555    0.0000 C   0  0
    9.3251    7.3674    0.0000 C   0  0
    8.6043    6.9555    0.0000 C   0  0
    7.8834    7.3674    0.0000 C   0  0
    7.1626    6.9555    0.0000 C   0  0
    6.4417    7.3674    0.0000 C   0  0
    5.7209    6.9555    0.0000 C   0  0
    5.0000    7.3674    0.0000 C   0  0
   21.4154   10.0164    0.0000 C   0  0
   20.6945    9.6035    0.0000 C   0  0
   19.9737   10.0164    0.0000 C   0  0
   19.2528    9.6035    0.0000 C   0  0
   18.5320   10.0164    0.0000 C   0  0
   17.8111    9.6035    0.0000 C   0  0
   17.0903   10.0164    0.0000 C   0  0
   16.3694    9.6035    0.0000 C   0  0
   15.6486   10.0164    0.0000 C   0  0
   14.9277    9.6035    0.0000 C   0  0
   14.2069   10.0164    0.0000 C   0  0
   13.4860   10.0164    0.0000 C   0  0
   12.7652    9.6035    0.0000 C   0  0
   12.0443   10.0164    0.0000 C   0  0
   11.3235    9.6035    0.0000 C   0  0
   10.6026   10.0164    0.0000 C   0  0
    9.8818    9.6035    0.0000 C   0  0
    9.1609   10.0164    0.0000 C   0  0
    8.4401    9.6035    0.0000 C   0  0
    7.7192   10.0164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011719

> <Synonyms>
LMGL03011719

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011719

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24402

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0750    7.3812    0.0000 C   0  0
   21.3554    6.9669    0.0000 C   0  0  1  0  0  0
   20.6361    7.3812    0.0000 C   0  0
   19.9165    6.9669    0.0000 O   0  0
   19.1972    7.3812    0.0000 C   0  0
   19.1972    8.2127    0.0000 O   0  0
   20.9396    6.2475    0.0000 O   0  0
   20.2202    5.8317    0.0000 C   0  0
   20.2202    5.0000    0.0000 O   0  0
   19.5009    6.2475    0.0000 C   0  0
   18.4778    6.9669    0.0000 C   0  0
   22.0750    8.2120    0.0000 O   0  0
   22.6624    8.7995    0.0000 C   0  0
   22.6624    9.6302    0.0000 C   0  0
   23.3819    8.3840    0.0000 O   0  0
   18.7759    5.8317    0.0000 C   0  0
   18.0509    6.2475    0.0000 C   0  0
   17.3258    5.8317    0.0000 C   0  0
   16.6008    6.2475    0.0000 C   0  0
   15.8757    5.8317    0.0000 C   0  0
   15.1507    6.2475    0.0000 C   0  0
   14.4256    5.8317    0.0000 C   0  0
   13.7006    6.2475    0.0000 C   0  0
   12.9755    6.2475    0.0000 C   0  0
   12.2505    5.8317    0.0000 C   0  0
   11.5254    6.2475    0.0000 C   0  0
   10.8004    6.2475    0.0000 C   0  0
   10.0753    5.8317    0.0000 C   0  0
    9.3503    6.2475    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9002    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.7528    7.3812    0.0000 C   0  0
   17.0278    6.9669    0.0000 C   0  0
   16.3027    7.3812    0.0000 C   0  0
   15.5777    6.9669    0.0000 C   0  0
   14.8526    7.3812    0.0000 C   0  0
   14.1276    6.9669    0.0000 C   0  0
   13.4025    7.3812    0.0000 C   0  0
   12.6775    6.9669    0.0000 C   0  0
   11.9524    7.3812    0.0000 C   0  0
   11.2274    6.9669    0.0000 C   0  0
   10.5023    7.3812    0.0000 C   0  0
    9.7773    6.9669    0.0000 C   0  0
    9.0522    7.3812    0.0000 C   0  0
    8.3272    6.9669    0.0000 C   0  0
    7.6021    7.3812    0.0000 C   0  0
   21.9380   10.0456    0.0000 C   0  0
   21.2129    9.6303    0.0000 C   0  0
   20.4879   10.0456    0.0000 C   0  0
   19.7628    9.6303    0.0000 C   0  0
   19.0378   10.0456    0.0000 C   0  0
   18.3127    9.6303    0.0000 C   0  0
   17.5877   10.0456    0.0000 C   0  0
   16.8626    9.6303    0.0000 C   0  0
   16.1376    9.6303    0.0000 C   0  0
   15.4125   10.0456    0.0000 C   0  0
   14.6875    9.6303    0.0000 C   0  0
   13.9624    9.6303    0.0000 C   0  0
   13.2374   10.0456    0.0000 C   0  0
   12.5123    9.6303    0.0000 C   0  0
   11.7873    9.6303    0.0000 C   0  0
   11.0622   10.0456    0.0000 C   0  0
   10.3372    9.6303    0.0000 C   0  0
    9.6121   10.0456    0.0000 C   0  0
    8.8871    9.6303    0.0000 C   0  0
    8.1620   10.0456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011720

> <Synonyms>
LMGL03011720

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011720

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24403

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0421    7.3766    0.0000 C   0  0
   21.3239    6.9631    0.0000 C   0  0  1  0  0  0
   20.6060    7.3766    0.0000 C   0  0
   19.8877    6.9631    0.0000 O   0  0
   19.1698    7.3766    0.0000 C   0  0
   19.1698    8.2065    0.0000 O   0  0
   20.9089    6.2451    0.0000 O   0  0
   20.1909    5.8301    0.0000 C   0  0
   20.1909    5.0000    0.0000 O   0  0
   19.4729    6.2451    0.0000 C   0  0
   18.4518    6.9631    0.0000 C   0  0
   22.0421    8.2058    0.0000 O   0  0
   22.6284    8.7921    0.0000 C   0  0
   22.6284    9.6213    0.0000 C   0  0
   23.3465    8.3774    0.0000 O   0  0
   18.7494    5.8301    0.0000 C   0  0
   18.0257    6.2451    0.0000 C   0  0
   17.3021    5.8301    0.0000 C   0  0
   16.5784    6.2451    0.0000 C   0  0
   15.8548    5.8301    0.0000 C   0  0
   15.1311    6.2451    0.0000 C   0  0
   14.4075    5.8301    0.0000 C   0  0
   13.6838    6.2451    0.0000 C   0  0
   12.9602    5.8301    0.0000 C   0  0
   12.2365    6.2451    0.0000 C   0  0
   11.5129    5.8301    0.0000 C   0  0
   10.7892    5.8301    0.0000 C   0  0
   10.0656    6.2451    0.0000 C   0  0
    9.3419    5.8301    0.0000 C   0  0
    8.6183    6.2451    0.0000 C   0  0
    7.8946    5.8301    0.0000 C   0  0
    7.1710    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7237    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.7282    7.3766    0.0000 C   0  0
   17.0046    6.9631    0.0000 C   0  0
   16.2809    7.3766    0.0000 C   0  0
   15.5573    6.9631    0.0000 C   0  0
   14.8336    7.3766    0.0000 C   0  0
   14.1100    6.9631    0.0000 C   0  0
   13.3863    7.3766    0.0000 C   0  0
   12.6627    7.3766    0.0000 C   0  0
   11.9390    6.9631    0.0000 C   0  0
   11.2154    7.3766    0.0000 C   0  0
   10.4917    6.9631    0.0000 C   0  0
    9.7681    7.3766    0.0000 C   0  0
    9.0444    6.9631    0.0000 C   0  0
    8.3208    7.3766    0.0000 C   0  0
    7.5971    6.9631    0.0000 C   0  0
   21.9053   10.0359    0.0000 C   0  0
   21.1817    9.6214    0.0000 C   0  0
   20.4580   10.0359    0.0000 C   0  0
   19.7344    9.6214    0.0000 C   0  0
   19.0107   10.0359    0.0000 C   0  0
   18.2871    9.6214    0.0000 C   0  0
   17.5634   10.0359    0.0000 C   0  0
   16.8398    9.6214    0.0000 C   0  0
   16.1161    9.6214    0.0000 C   0  0
   15.3925   10.0359    0.0000 C   0  0
   14.6688    9.6214    0.0000 C   0  0
   13.9451    9.6214    0.0000 C   0  0
   13.2215   10.0359    0.0000 C   0  0
   12.4978    9.6214    0.0000 C   0  0
   11.7742    9.6214    0.0000 C   0  0
   11.0505   10.0359    0.0000 C   0  0
   10.3269    9.6214    0.0000 C   0  0
    9.6032   10.0359    0.0000 C   0  0
    8.8796    9.6214    0.0000 C   0  0
    8.1559   10.0359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011721

> <Synonyms>
LMGL03011721

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011721

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24404

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0419    7.3766    0.0000 C   0  0
   21.3237    6.9631    0.0000 C   0  0  1  0  0  0
   20.6058    7.3766    0.0000 C   0  0
   19.8875    6.9631    0.0000 O   0  0
   19.1696    7.3766    0.0000 C   0  0
   19.1696    8.2064    0.0000 O   0  0
   20.9087    6.2451    0.0000 O   0  0
   20.1907    5.8301    0.0000 C   0  0
   20.1907    5.0000    0.0000 O   0  0
   19.4728    6.2451    0.0000 C   0  0
   18.4516    6.9631    0.0000 C   0  0
   22.0419    8.2057    0.0000 O   0  0
   22.6281    8.7921    0.0000 C   0  0
   22.6281    9.6213    0.0000 C   0  0
   23.3463    8.3774    0.0000 O   0  0
   18.7492    5.8301    0.0000 C   0  0
   18.0256    6.2451    0.0000 C   0  0
   17.3019    5.8301    0.0000 C   0  0
   16.5783    6.2451    0.0000 C   0  0
   15.8546    5.8301    0.0000 C   0  0
   15.1310    6.2451    0.0000 C   0  0
   14.4074    5.8301    0.0000 C   0  0
   13.6837    6.2451    0.0000 C   0  0
   12.9601    5.8301    0.0000 C   0  0
   12.2364    6.2451    0.0000 C   0  0
   11.5128    5.8301    0.0000 C   0  0
   10.7891    6.2451    0.0000 C   0  0
   10.0655    5.8301    0.0000 C   0  0
    9.3419    6.2451    0.0000 C   0  0
    8.6182    5.8301    0.0000 C   0  0
    7.8946    6.2451    0.0000 C   0  0
    7.1709    5.8301    0.0000 C   0  0
    6.4473    6.2451    0.0000 C   0  0
    5.7236    5.8301    0.0000 C   0  0
    5.0000    6.2451    0.0000 C   0  0
   17.7281    7.3766    0.0000 C   0  0
   17.0044    6.9631    0.0000 C   0  0
   16.2808    7.3766    0.0000 C   0  0
   15.5571    6.9631    0.0000 C   0  0
   14.8335    7.3766    0.0000 C   0  0
   14.1099    6.9631    0.0000 C   0  0
   13.3862    7.3766    0.0000 C   0  0
   12.6626    7.3766    0.0000 C   0  0
   11.9389    6.9631    0.0000 C   0  0
   11.2153    7.3766    0.0000 C   0  0
   10.4916    7.3766    0.0000 C   0  0
    9.7680    6.9631    0.0000 C   0  0
    9.0444    7.3766    0.0000 C   0  0
    8.3207    6.9631    0.0000 C   0  0
    7.5971    7.3766    0.0000 C   0  0
   21.9051   10.0359    0.0000 C   0  0
   21.1815    9.6214    0.0000 C   0  0
   20.4578   10.0359    0.0000 C   0  0
   19.7342    9.6214    0.0000 C   0  0
   19.0105   10.0359    0.0000 C   0  0
   18.2869    9.6214    0.0000 C   0  0
   17.5632   10.0359    0.0000 C   0  0
   16.8396    9.6214    0.0000 C   0  0
   16.1160    9.6214    0.0000 C   0  0
   15.3923   10.0359    0.0000 C   0  0
   14.6687    9.6214    0.0000 C   0  0
   13.9450    9.6214    0.0000 C   0  0
   13.2214   10.0359    0.0000 C   0  0
   12.4977    9.6214    0.0000 C   0  0
   11.7741    9.6214    0.0000 C   0  0
   11.0505   10.0359    0.0000 C   0  0
   10.3268    9.6214    0.0000 C   0  0
    9.6032   10.0359    0.0000 C   0  0
    8.8795    9.6214    0.0000 C   0  0
    8.1559   10.0359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011722

> <Synonyms>
LMGL03011722

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011722

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24405

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2566    7.3676    0.0000 C   0  0
   20.5411    6.9557    0.0000 C   0  0  1  0  0  0
   19.8259    7.3676    0.0000 C   0  0
   19.1104    6.9557    0.0000 O   0  0
   18.3952    7.3676    0.0000 C   0  0
   18.3952    8.1943    0.0000 O   0  0
   20.1277    6.2404    0.0000 O   0  0
   19.4124    5.8269    0.0000 C   0  0
   19.4124    5.0000    0.0000 O   0  0
   18.6972    6.2404    0.0000 C   0  0
   17.6799    6.9557    0.0000 C   0  0
   21.2566    8.1936    0.0000 O   0  0
   21.8407    8.7778    0.0000 C   0  0
   21.8407    9.6038    0.0000 C   0  0
   22.5561    8.3647    0.0000 O   0  0
   17.9764    5.8269    0.0000 C   0  0
   17.2555    6.2404    0.0000 C   0  0
   16.5346    5.8269    0.0000 C   0  0
   15.8137    6.2404    0.0000 C   0  0
   15.0928    5.8269    0.0000 C   0  0
   14.3718    6.2404    0.0000 C   0  0
   13.6509    5.8269    0.0000 C   0  0
   12.9300    6.2404    0.0000 C   0  0
   12.2091    5.8269    0.0000 C   0  0
   11.4882    6.2404    0.0000 C   0  0
   10.7673    5.8269    0.0000 C   0  0
   10.0464    6.2404    0.0000 C   0  0
    9.3255    5.8269    0.0000 C   0  0
    8.6046    6.2404    0.0000 C   0  0
    7.8836    5.8269    0.0000 C   0  0
    7.1627    6.2404    0.0000 C   0  0
    6.4418    5.8269    0.0000 C   0  0
    5.7209    6.2404    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   16.9591    7.3676    0.0000 C   0  0
   16.2382    6.9557    0.0000 C   0  0
   15.5173    7.3676    0.0000 C   0  0
   14.7964    6.9557    0.0000 C   0  0
   14.0755    7.3676    0.0000 C   0  0
   13.3546    6.9557    0.0000 C   0  0
   12.6336    7.3676    0.0000 C   0  0
   11.9127    6.9557    0.0000 C   0  0
   11.1918    7.3676    0.0000 C   0  0
   10.4709    6.9557    0.0000 C   0  0
    9.7500    7.3676    0.0000 C   0  0
    9.0291    6.9557    0.0000 C   0  0
    8.3082    7.3676    0.0000 C   0  0
    7.5873    6.9557    0.0000 C   0  0
    6.8664    7.3676    0.0000 C   0  0
    6.1454    6.9557    0.0000 C   0  0
   21.1204   10.0168    0.0000 C   0  0
   20.3995    9.6039    0.0000 C   0  0
   19.6785   10.0168    0.0000 C   0  0
   18.9576    9.6039    0.0000 C   0  0
   18.2367   10.0168    0.0000 C   0  0
   17.5158    9.6039    0.0000 C   0  0
   16.7949   10.0168    0.0000 C   0  0
   16.0740    9.6039    0.0000 C   0  0
   15.3531    9.6039    0.0000 C   0  0
   14.6322   10.0168    0.0000 C   0  0
   13.9113    9.6039    0.0000 C   0  0
   13.1903    9.6039    0.0000 C   0  0
   12.4694   10.0168    0.0000 C   0  0
   11.7485    9.6039    0.0000 C   0  0
   11.0276    9.6039    0.0000 C   0  0
   10.3067   10.0168    0.0000 C   0  0
    9.5858    9.6039    0.0000 C   0  0
    8.8649   10.0168    0.0000 C   0  0
    8.1440    9.6039    0.0000 C   0  0
    7.4231   10.0168    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011723

> <Synonyms>
LMGL03011723

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011723

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24406

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7197    7.3956    0.0000 C   0  0
   19.9957    6.9788    0.0000 C   0  0  1  0  0  0
   19.2720    7.3956    0.0000 C   0  0
   18.5480    6.9788    0.0000 O   0  0
   17.8244    7.3956    0.0000 C   0  0
   17.8244    8.2322    0.0000 O   0  0
   19.5774    6.2551    0.0000 O   0  0
   18.8536    5.8367    0.0000 C   0  0
   18.8536    5.0000    0.0000 O   0  0
   18.1299    6.2551    0.0000 C   0  0
   17.1006    6.9788    0.0000 C   0  0
   20.7197    8.2314    0.0000 O   0  0
   21.3106    8.8225    0.0000 C   0  0
   21.3106    9.6583    0.0000 C   0  0
   22.0345    8.4045    0.0000 O   0  0
   17.4006    5.8367    0.0000 C   0  0
   16.6711    6.2551    0.0000 C   0  0
   15.9417    5.8367    0.0000 C   0  0
   15.2122    5.8367    0.0000 C   0  0
   14.4828    6.2551    0.0000 C   0  0
   13.7534    5.8367    0.0000 C   0  0
   13.0239    5.8367    0.0000 C   0  0
   12.2945    6.2551    0.0000 C   0  0
   11.5650    5.8367    0.0000 C   0  0
   10.8356    5.8367    0.0000 C   0  0
   10.1061    6.2551    0.0000 C   0  0
    9.3767    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9178    6.2551    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2551    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3713    7.3956    0.0000 C   0  0
   15.6418    6.9788    0.0000 C   0  0
   14.9124    7.3956    0.0000 C   0  0
   14.1829    6.9788    0.0000 C   0  0
   13.4535    7.3956    0.0000 C   0  0
   12.7240    6.9788    0.0000 C   0  0
   11.9946    7.3956    0.0000 C   0  0
   11.2651    7.3956    0.0000 C   0  0
   10.5357    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0768    6.9788    0.0000 C   0  0
    8.3473    7.3956    0.0000 C   0  0
    7.6179    6.9788    0.0000 C   0  0
    6.8885    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5818   10.0762    0.0000 C   0  0
   19.8523    9.6584    0.0000 C   0  0
   19.1229   10.0762    0.0000 C   0  0
   18.3934    9.6584    0.0000 C   0  0
   17.6640   10.0762    0.0000 C   0  0
   16.9346    9.6584    0.0000 C   0  0
   16.2051   10.0762    0.0000 C   0  0
   15.4757    9.6584    0.0000 C   0  0
   14.7462    9.6584    0.0000 C   0  0
   14.0168   10.0762    0.0000 C   0  0
   13.2873    9.6584    0.0000 C   0  0
   12.5579    9.6584    0.0000 C   0  0
   11.8284   10.0762    0.0000 C   0  0
   11.0990    9.6584    0.0000 C   0  0
   10.3695    9.6584    0.0000 C   0  0
    9.6401   10.0762    0.0000 C   0  0
    8.9106    9.6584    0.0000 C   0  0
    8.1812   10.0762    0.0000 C   0  0
    7.4517    9.6584    0.0000 C   0  0
    6.7223   10.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011724

> <Synonyms>
LMGL03011724

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011724

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24407

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7195    7.3956    0.0000 C   0  0
   19.9955    6.9788    0.0000 C   0  0  1  0  0  0
   19.2718    7.3956    0.0000 C   0  0
   18.5479    6.9788    0.0000 O   0  0
   17.8242    7.3956    0.0000 C   0  0
   17.8242    8.2321    0.0000 O   0  0
   19.5772    6.2550    0.0000 O   0  0
   18.8534    5.8367    0.0000 C   0  0
   18.8534    5.0000    0.0000 O   0  0
   18.1298    6.2550    0.0000 C   0  0
   17.1004    6.9788    0.0000 C   0  0
   20.7195    8.2314    0.0000 O   0  0
   21.3104    8.8225    0.0000 C   0  0
   21.3104    9.6583    0.0000 C   0  0
   22.0343    8.4044    0.0000 O   0  0
   17.4004    5.8367    0.0000 C   0  0
   16.6710    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2121    5.8367    0.0000 C   0  0
   14.4827    6.2550    0.0000 C   0  0
   13.7532    5.8367    0.0000 C   0  0
   13.0238    5.8367    0.0000 C   0  0
   12.2944    6.2550    0.0000 C   0  0
   11.5649    5.8367    0.0000 C   0  0
   10.8355    5.8367    0.0000 C   0  0
   10.1061    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3711    7.3956    0.0000 C   0  0
   15.6417    6.9788    0.0000 C   0  0
   14.9122    7.3956    0.0000 C   0  0
   14.1828    6.9788    0.0000 C   0  0
   13.4534    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8884    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5816   10.0762    0.0000 C   0  0
   19.8521    9.6584    0.0000 C   0  0
   19.1227   10.0762    0.0000 C   0  0
   18.3933    9.6584    0.0000 C   0  0
   17.6638   10.0762    0.0000 C   0  0
   16.9344    9.6584    0.0000 C   0  0
   16.2050   10.0762    0.0000 C   0  0
   15.4755    9.6584    0.0000 C   0  0
   14.7461    9.6584    0.0000 C   0  0
   14.0166   10.0762    0.0000 C   0  0
   13.2872    9.6584    0.0000 C   0  0
   12.5578    9.6584    0.0000 C   0  0
   11.8283   10.0762    0.0000 C   0  0
   11.0989    9.6584    0.0000 C   0  0
   10.3695    9.6584    0.0000 C   0  0
    9.6400   10.0762    0.0000 C   0  0
    8.9106    9.6584    0.0000 C   0  0
    8.1812   10.0762    0.0000 C   0  0
    7.4517    9.6584    0.0000 C   0  0
    6.7223   10.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011725

> <Synonyms>
LMGL03011725

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011725

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24408

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7193    7.3956    0.0000 C   0  0
   19.9953    6.9788    0.0000 C   0  0  1  0  0  0
   19.2716    7.3956    0.0000 C   0  0
   18.5477    6.9788    0.0000 O   0  0
   17.8240    7.3956    0.0000 C   0  0
   17.8240    8.2321    0.0000 O   0  0
   19.5770    6.2550    0.0000 O   0  0
   18.8532    5.8367    0.0000 C   0  0
   18.8532    5.0000    0.0000 O   0  0
   18.1296    6.2550    0.0000 C   0  0
   17.1003    6.9788    0.0000 C   0  0
   20.7193    8.2314    0.0000 O   0  0
   21.3102    8.8224    0.0000 C   0  0
   21.3102    9.6582    0.0000 C   0  0
   22.0340    8.4044    0.0000 O   0  0
   17.4003    5.8367    0.0000 C   0  0
   16.6708    6.2550    0.0000 C   0  0
   15.9414    5.8367    0.0000 C   0  0
   15.2120    6.2550    0.0000 C   0  0
   14.4825    5.8367    0.0000 C   0  0
   13.7531    6.2550    0.0000 C   0  0
   13.0237    6.2550    0.0000 C   0  0
   12.2943    5.8367    0.0000 C   0  0
   11.5648    6.2550    0.0000 C   0  0
   10.8354    6.2550    0.0000 C   0  0
   10.1060    5.8367    0.0000 C   0  0
    9.3766    6.2550    0.0000 C   0  0
    8.6471    6.2550    0.0000 C   0  0
    7.9177    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3710    7.3956    0.0000 C   0  0
   15.6415    6.9788    0.0000 C   0  0
   14.9121    7.3956    0.0000 C   0  0
   14.1827    6.9788    0.0000 C   0  0
   13.4532    7.3956    0.0000 C   0  0
   12.7238    6.9788    0.0000 C   0  0
   11.9944    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5355    6.9788    0.0000 C   0  0
    9.8061    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6178    7.3956    0.0000 C   0  0
    6.8884    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5814   10.0761    0.0000 C   0  0
   19.8519    9.6583    0.0000 C   0  0
   19.1225   10.0761    0.0000 C   0  0
   18.3931    9.6583    0.0000 C   0  0
   17.6637   10.0761    0.0000 C   0  0
   16.9342    9.6583    0.0000 C   0  0
   16.2048   10.0761    0.0000 C   0  0
   15.4754    9.6583    0.0000 C   0  0
   14.7460    9.6583    0.0000 C   0  0
   14.0165   10.0761    0.0000 C   0  0
   13.2871    9.6583    0.0000 C   0  0
   12.5577    9.6583    0.0000 C   0  0
   11.8282   10.0761    0.0000 C   0  0
   11.0988    9.6583    0.0000 C   0  0
   10.3694    9.6583    0.0000 C   0  0
    9.6400   10.0761    0.0000 C   0  0
    8.9105    9.6583    0.0000 C   0  0
    8.1811   10.0761    0.0000 C   0  0
    7.4517    9.6583    0.0000 C   0  0
    6.7223   10.0761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011726

> <Synonyms>
LMGL03011726

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011726

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24409

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8929    7.3767    0.0000 C   0  0
   20.1747    6.9632    0.0000 C   0  0  1  0  0  0
   19.4567    7.3767    0.0000 C   0  0
   18.7385    6.9632    0.0000 O   0  0
   18.0205    7.3767    0.0000 C   0  0
   18.0205    8.2066    0.0000 O   0  0
   19.7597    6.2451    0.0000 O   0  0
   19.0416    5.8301    0.0000 C   0  0
   19.0416    5.0000    0.0000 O   0  0
   18.3237    6.2451    0.0000 C   0  0
   17.3025    6.9632    0.0000 C   0  0
   20.8929    8.2059    0.0000 O   0  0
   21.4792    8.7923    0.0000 C   0  0
   21.4792    9.6215    0.0000 C   0  0
   22.1974    8.3776    0.0000 O   0  0
   17.6001    5.8301    0.0000 C   0  0
   16.8764    6.2451    0.0000 C   0  0
   16.1527    5.8301    0.0000 C   0  0
   15.4290    6.2451    0.0000 C   0  0
   14.7054    5.8301    0.0000 C   0  0
   13.9817    6.2451    0.0000 C   0  0
   13.2580    5.8301    0.0000 C   0  0
   12.5343    6.2451    0.0000 C   0  0
   11.8106    5.8301    0.0000 C   0  0
   11.0870    5.8301    0.0000 C   0  0
   10.3633    6.2451    0.0000 C   0  0
    9.6396    5.8301    0.0000 C   0  0
    8.9159    5.8301    0.0000 C   0  0
    8.1922    6.2451    0.0000 C   0  0
    7.4686    5.8301    0.0000 C   0  0
    6.7449    6.2451    0.0000 C   0  0
    6.0212    5.8301    0.0000 C   0  0
    5.2975    6.2451    0.0000 C   0  0
   16.5789    7.3767    0.0000 C   0  0
   15.8552    6.9632    0.0000 C   0  0
   15.1315    7.3767    0.0000 C   0  0
   14.4078    6.9632    0.0000 C   0  0
   13.6842    7.3767    0.0000 C   0  0
   12.9605    6.9632    0.0000 C   0  0
   12.2368    7.3767    0.0000 C   0  0
   11.5131    6.9632    0.0000 C   0  0
   10.7894    7.3767    0.0000 C   0  0
   10.0658    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6184    6.9632    0.0000 C   0  0
    7.8947    7.3767    0.0000 C   0  0
    7.1710    6.9632    0.0000 C   0  0
    6.4474    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   20.7561   10.0361    0.0000 C   0  0
   20.0325    9.6216    0.0000 C   0  0
   19.3088   10.0361    0.0000 C   0  0
   18.5851    9.6216    0.0000 C   0  0
   17.8614   10.0361    0.0000 C   0  0
   17.1377    9.6216    0.0000 C   0  0
   16.4140   10.0361    0.0000 C   0  0
   15.6904    9.6216    0.0000 C   0  0
   14.9667    9.6216    0.0000 C   0  0
   14.2430   10.0361    0.0000 C   0  0
   13.5193    9.6216    0.0000 C   0  0
   12.7956    9.6216    0.0000 C   0  0
   12.0720   10.0361    0.0000 C   0  0
   11.3483    9.6216    0.0000 C   0  0
   10.6246    9.6216    0.0000 C   0  0
    9.9009   10.0361    0.0000 C   0  0
    9.1772    9.6216    0.0000 C   0  0
    8.4536   10.0361    0.0000 C   0  0
    7.7299    9.6216    0.0000 C   0  0
    7.0062   10.0361    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011727

> <Synonyms>
LMGL03011727

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011727

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24410

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5829    7.3719    0.0000 C   0  0
   20.8661    6.9592    0.0000 C   0  0  1  0  0  0
   20.1496    7.3719    0.0000 C   0  0
   19.4328    6.9592    0.0000 O   0  0
   18.7163    7.3719    0.0000 C   0  0
   18.7163    8.2001    0.0000 O   0  0
   20.4519    6.2426    0.0000 O   0  0
   19.7353    5.8284    0.0000 C   0  0
   19.7353    5.0000    0.0000 O   0  0
   19.0189    6.2426    0.0000 C   0  0
   17.9997    6.9592    0.0000 C   0  0
   21.5829    8.1994    0.0000 O   0  0
   22.1680    8.7846    0.0000 C   0  0
   22.1680    9.6121    0.0000 C   0  0
   22.8847    8.3707    0.0000 O   0  0
   18.2967    5.8284    0.0000 C   0  0
   17.5745    6.2426    0.0000 C   0  0
   16.8523    5.8284    0.0000 C   0  0
   16.1301    6.2426    0.0000 C   0  0
   15.4079    5.8284    0.0000 C   0  0
   14.6857    6.2426    0.0000 C   0  0
   13.9635    5.8284    0.0000 C   0  0
   13.2413    6.2426    0.0000 C   0  0
   12.5190    5.8284    0.0000 C   0  0
   11.7968    5.8284    0.0000 C   0  0
   11.0746    6.2426    0.0000 C   0  0
   10.3524    5.8284    0.0000 C   0  0
    9.6302    6.2426    0.0000 C   0  0
    8.9080    5.8284    0.0000 C   0  0
    8.1858    6.2426    0.0000 C   0  0
    7.4635    5.8284    0.0000 C   0  0
    6.7413    6.2426    0.0000 C   0  0
    6.0191    5.8284    0.0000 C   0  0
   17.2776    7.3719    0.0000 C   0  0
   16.5554    6.9592    0.0000 C   0  0
   15.8332    7.3719    0.0000 C   0  0
   15.1110    6.9592    0.0000 C   0  0
   14.3888    7.3719    0.0000 C   0  0
   13.6666    6.9592    0.0000 C   0  0
   12.9443    7.3719    0.0000 C   0  0
   12.2221    6.9592    0.0000 C   0  0
   11.4999    7.3719    0.0000 C   0  0
   10.7777    6.9592    0.0000 C   0  0
   10.0555    7.3719    0.0000 C   0  0
    9.3333    6.9592    0.0000 C   0  0
    8.6111    7.3719    0.0000 C   0  0
    7.8889    6.9592    0.0000 C   0  0
    7.1666    7.3719    0.0000 C   0  0
    6.4444    6.9592    0.0000 C   0  0
    5.7222    7.3719    0.0000 C   0  0
    5.0000    6.9592    0.0000 C   0  0
   21.4464   10.0259    0.0000 C   0  0
   20.7242    9.6122    0.0000 C   0  0
   20.0020   10.0259    0.0000 C   0  0
   19.2798    9.6122    0.0000 C   0  0
   18.5575   10.0259    0.0000 C   0  0
   17.8353    9.6122    0.0000 C   0  0
   17.1131   10.0259    0.0000 C   0  0
   16.3909    9.6122    0.0000 C   0  0
   15.6687    9.6122    0.0000 C   0  0
   14.9465   10.0259    0.0000 C   0  0
   14.2243    9.6122    0.0000 C   0  0
   13.5020    9.6122    0.0000 C   0  0
   12.7798   10.0259    0.0000 C   0  0
   12.0576    9.6122    0.0000 C   0  0
   11.3354    9.6122    0.0000 C   0  0
   10.6132   10.0259    0.0000 C   0  0
    9.8910    9.6122    0.0000 C   0  0
    9.1688   10.0259    0.0000 C   0  0
    8.4466    9.6122    0.0000 C   0  0
    7.7243   10.0259    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011728

> <Synonyms>
LMGL03011728

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011728

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24411

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0119    7.3724    0.0000 C   0  0
   21.2949    6.9596    0.0000 C   0  0  1  0  0  0
   20.5783    7.3724    0.0000 C   0  0
   19.8613    6.9596    0.0000 O   0  0
   19.1447    7.3724    0.0000 C   0  0
   19.1447    8.2008    0.0000 O   0  0
   20.8807    6.2429    0.0000 O   0  0
   20.1639    5.8286    0.0000 C   0  0
   20.1639    5.0000    0.0000 O   0  0
   19.4473    6.2429    0.0000 C   0  0
   18.4279    6.9596    0.0000 C   0  0
   22.0119    8.2001    0.0000 O   0  0
   22.5971    8.7854    0.0000 C   0  0
   22.5971    9.6131    0.0000 C   0  0
   23.3140    8.3715    0.0000 O   0  0
   18.7250    5.8286    0.0000 C   0  0
   18.0026    6.2429    0.0000 C   0  0
   17.2803    5.8286    0.0000 C   0  0
   16.5579    6.2429    0.0000 C   0  0
   15.8355    5.8286    0.0000 C   0  0
   15.1132    6.2429    0.0000 C   0  0
   14.3908    5.8286    0.0000 C   0  0
   13.6684    6.2429    0.0000 C   0  0
   12.9461    5.8286    0.0000 C   0  0
   12.2237    6.2429    0.0000 C   0  0
   11.5013    5.8286    0.0000 C   0  0
   10.7790    5.8286    0.0000 C   0  0
   10.0566    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6118    5.8286    0.0000 C   0  0
    7.8895    6.2429    0.0000 C   0  0
    7.1671    5.8286    0.0000 C   0  0
    6.4447    6.2429    0.0000 C   0  0
    5.7224    5.8286    0.0000 C   0  0
    5.0000    6.2429    0.0000 C   0  0
   17.7057    7.3724    0.0000 C   0  0
   16.9833    6.9596    0.0000 C   0  0
   16.2609    7.3724    0.0000 C   0  0
   15.5386    6.9596    0.0000 C   0  0
   14.8162    7.3724    0.0000 C   0  0
   14.0938    6.9596    0.0000 C   0  0
   13.3715    7.3724    0.0000 C   0  0
   12.6491    6.9596    0.0000 C   0  0
   11.9267    7.3724    0.0000 C   0  0
   11.2044    6.9596    0.0000 C   0  0
   10.4820    7.3724    0.0000 C   0  0
    9.7596    6.9596    0.0000 C   0  0
    9.0372    7.3724    0.0000 C   0  0
    8.3149    6.9596    0.0000 C   0  0
   21.8754   10.0270    0.0000 C   0  0
   21.1530    9.6132    0.0000 C   0  0
   20.4306   10.0270    0.0000 C   0  0
   19.7082    9.6132    0.0000 C   0  0
   18.9859   10.0270    0.0000 C   0  0
   18.2635    9.6132    0.0000 C   0  0
   17.5411   10.0270    0.0000 C   0  0
   16.8188    9.6132    0.0000 C   0  0
   16.0964   10.0270    0.0000 C   0  0
   15.3740    9.6132    0.0000 C   0  0
   14.6517   10.0270    0.0000 C   0  0
   13.9293   10.0270    0.0000 C   0  0
   13.2069    9.6132    0.0000 C   0  0
   12.4845   10.0270    0.0000 C   0  0
   11.7622   10.0270    0.0000 C   0  0
   11.0398    9.6132    0.0000 C   0  0
   10.3174   10.0270    0.0000 C   0  0
    9.5951    9.6132    0.0000 C   0  0
    8.8727   10.0270    0.0000 C   0  0
    8.1503    9.6132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011729

> <Synonyms>
LMGL03011729

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011729

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24412

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0779    7.3816    0.0000 C   0  0
   21.3582    6.9672    0.0000 C   0  0  1  0  0  0
   20.6387    7.3816    0.0000 C   0  0
   19.9190    6.9672    0.0000 O   0  0
   19.1996    7.3816    0.0000 C   0  0
   19.1996    8.2132    0.0000 O   0  0
   20.9423    6.2477    0.0000 O   0  0
   20.2228    5.8318    0.0000 C   0  0
   20.2228    5.0000    0.0000 O   0  0
   19.5033    6.2477    0.0000 C   0  0
   18.4800    6.9672    0.0000 C   0  0
   22.0779    8.2125    0.0000 O   0  0
   22.6654    8.8001    0.0000 C   0  0
   22.6654    9.6310    0.0000 C   0  0
   23.3850    8.3845    0.0000 O   0  0
   18.7783    5.8318    0.0000 C   0  0
   18.0531    6.2477    0.0000 C   0  0
   17.3279    5.8318    0.0000 C   0  0
   16.6027    6.2477    0.0000 C   0  0
   15.8776    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4272    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9769    6.2477    0.0000 C   0  0
   12.2517    5.8318    0.0000 C   0  0
   11.5265    6.2477    0.0000 C   0  0
   10.8014    6.2477    0.0000 C   0  0
   10.0762    5.8318    0.0000 C   0  0
    9.3510    6.2477    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4503    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.7550    7.3816    0.0000 C   0  0
   17.0298    6.9672    0.0000 C   0  0
   16.3046    7.3816    0.0000 C   0  0
   15.5794    6.9672    0.0000 C   0  0
   14.8543    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4039    7.3816    0.0000 C   0  0
   12.6788    7.3816    0.0000 C   0  0
   11.9536    6.9672    0.0000 C   0  0
   11.2284    7.3816    0.0000 C   0  0
   10.5032    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    6.9672    0.0000 C   0  0
    8.3277    7.3816    0.0000 C   0  0
   21.9408   10.0465    0.0000 C   0  0
   21.2156    9.6311    0.0000 C   0  0
   20.4905   10.0465    0.0000 C   0  0
   19.7653    9.6311    0.0000 C   0  0
   19.0401   10.0465    0.0000 C   0  0
   18.3150    9.6311    0.0000 C   0  0
   17.5898   10.0465    0.0000 C   0  0
   16.8646    9.6311    0.0000 C   0  0
   16.1394   10.0465    0.0000 C   0  0
   15.4143    9.6311    0.0000 C   0  0
   14.6891   10.0465    0.0000 C   0  0
   13.9639   10.0465    0.0000 C   0  0
   13.2388    9.6311    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7884   10.0465    0.0000 C   0  0
   11.0632    9.6311    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129    9.6311    0.0000 C   0  0
    8.8877   10.0465    0.0000 C   0  0
    8.1626    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011730

> <Synonyms>
LMGL03011730

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011730

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24413

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9774    7.3676    0.0000 C   0  0
   21.2619    6.9557    0.0000 C   0  0  1  0  0  0
   20.5467    7.3676    0.0000 C   0  0
   19.8312    6.9557    0.0000 O   0  0
   19.1160    7.3676    0.0000 C   0  0
   19.1160    8.1943    0.0000 O   0  0
   20.8485    6.2404    0.0000 O   0  0
   20.1332    5.8269    0.0000 C   0  0
   20.1332    5.0000    0.0000 O   0  0
   19.4180    6.2404    0.0000 C   0  0
   18.4007    6.9557    0.0000 C   0  0
   21.9774    8.1936    0.0000 O   0  0
   22.5614    8.7777    0.0000 C   0  0
   22.5614    9.6038    0.0000 C   0  0
   23.2768    8.3646    0.0000 O   0  0
   18.6972    5.8269    0.0000 C   0  0
   17.9763    6.2404    0.0000 C   0  0
   17.2554    5.8269    0.0000 C   0  0
   16.5345    6.2404    0.0000 C   0  0
   15.8136    5.8269    0.0000 C   0  0
   15.0927    6.2404    0.0000 C   0  0
   14.3718    5.8269    0.0000 C   0  0
   13.6509    6.2404    0.0000 C   0  0
   12.9300    5.8269    0.0000 C   0  0
   12.2090    6.2404    0.0000 C   0  0
   11.4881    5.8269    0.0000 C   0  0
   10.7672    5.8269    0.0000 C   0  0
   10.0463    6.2404    0.0000 C   0  0
    9.3254    5.8269    0.0000 C   0  0
    8.6045    6.2404    0.0000 C   0  0
    7.8836    5.8269    0.0000 C   0  0
    7.1627    6.2404    0.0000 C   0  0
    6.4418    5.8269    0.0000 C   0  0
    5.7209    6.2404    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   17.6799    7.3676    0.0000 C   0  0
   16.9590    6.9557    0.0000 C   0  0
   16.2381    7.3676    0.0000 C   0  0
   15.5172    6.9557    0.0000 C   0  0
   14.7963    7.3676    0.0000 C   0  0
   14.0754    6.9557    0.0000 C   0  0
   13.3545    7.3676    0.0000 C   0  0
   12.6336    6.9557    0.0000 C   0  0
   11.9127    7.3676    0.0000 C   0  0
   11.1918    6.9557    0.0000 C   0  0
   10.4709    7.3676    0.0000 C   0  0
    9.7500    6.9557    0.0000 C   0  0
    9.0291    7.3676    0.0000 C   0  0
    8.3082    6.9557    0.0000 C   0  0
    7.5872    7.3676    0.0000 C   0  0
   21.8411   10.0168    0.0000 C   0  0
   21.1202    9.6039    0.0000 C   0  0
   20.3993   10.0168    0.0000 C   0  0
   19.6784    9.6039    0.0000 C   0  0
   18.9575   10.0168    0.0000 C   0  0
   18.2366    9.6039    0.0000 C   0  0
   17.5157   10.0168    0.0000 C   0  0
   16.7948    9.6039    0.0000 C   0  0
   16.0739   10.0168    0.0000 C   0  0
   15.3530    9.6039    0.0000 C   0  0
   14.6321   10.0168    0.0000 C   0  0
   13.9112   10.0168    0.0000 C   0  0
   13.1903    9.6039    0.0000 C   0  0
   12.4694   10.0168    0.0000 C   0  0
   11.7485   10.0168    0.0000 C   0  0
   11.0276    9.6039    0.0000 C   0  0
   10.3067   10.0168    0.0000 C   0  0
    9.5858    9.6039    0.0000 C   0  0
    8.8649   10.0168    0.0000 C   0  0
    8.1439    9.6039    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011731

> <Synonyms>
LMGL03011731

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011731

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24414

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.9772    7.3675    0.0000 C   0  0
   21.2617    6.9556    0.0000 C   0  0  1  0  0  0
   20.5465    7.3675    0.0000 C   0  0
   19.8310    6.9556    0.0000 O   0  0
   19.1158    7.3675    0.0000 C   0  0
   19.1158    8.1943    0.0000 O   0  0
   20.8483    6.2403    0.0000 O   0  0
   20.1330    5.8269    0.0000 C   0  0
   20.1330    5.0000    0.0000 O   0  0
   19.4178    6.2403    0.0000 C   0  0
   18.4005    6.9556    0.0000 C   0  0
   21.9772    8.1936    0.0000 O   0  0
   22.5612    8.7777    0.0000 C   0  0
   22.5612    9.6037    0.0000 C   0  0
   23.2766    8.3646    0.0000 O   0  0
   18.6970    5.8269    0.0000 C   0  0
   17.9761    6.2403    0.0000 C   0  0
   17.2552    5.8269    0.0000 C   0  0
   16.5343    6.2403    0.0000 C   0  0
   15.8134    5.8269    0.0000 C   0  0
   15.0925    6.2403    0.0000 C   0  0
   14.3716    5.8269    0.0000 C   0  0
   13.6507    6.2403    0.0000 C   0  0
   12.9299    5.8269    0.0000 C   0  0
   12.2090    6.2403    0.0000 C   0  0
   11.4881    5.8269    0.0000 C   0  0
   10.7672    6.2403    0.0000 C   0  0
   10.0463    5.8269    0.0000 C   0  0
    9.3254    6.2403    0.0000 C   0  0
    8.6045    5.8269    0.0000 C   0  0
    7.8836    6.2403    0.0000 C   0  0
    7.1627    5.8269    0.0000 C   0  0
    6.4418    6.2403    0.0000 C   0  0
    5.7209    5.8269    0.0000 C   0  0
    5.0000    6.2403    0.0000 C   0  0
   17.6798    7.3675    0.0000 C   0  0
   16.9589    6.9556    0.0000 C   0  0
   16.2380    7.3675    0.0000 C   0  0
   15.5171    6.9556    0.0000 C   0  0
   14.7962    7.3675    0.0000 C   0  0
   14.0753    6.9556    0.0000 C   0  0
   13.3544    7.3675    0.0000 C   0  0
   12.6335    7.3675    0.0000 C   0  0
   11.9126    6.9556    0.0000 C   0  0
   11.1917    7.3675    0.0000 C   0  0
   10.4708    6.9556    0.0000 C   0  0
    9.7499    7.3675    0.0000 C   0  0
    9.0290    6.9556    0.0000 C   0  0
    8.3081    7.3675    0.0000 C   0  0
    7.5872    6.9556    0.0000 C   0  0
   21.8409   10.0167    0.0000 C   0  0
   21.1200    9.6038    0.0000 C   0  0
   20.3991   10.0167    0.0000 C   0  0
   19.6782    9.6038    0.0000 C   0  0
   18.9573   10.0167    0.0000 C   0  0
   18.2364    9.6038    0.0000 C   0  0
   17.5155   10.0167    0.0000 C   0  0
   16.7947    9.6038    0.0000 C   0  0
   16.0738   10.0167    0.0000 C   0  0
   15.3529    9.6038    0.0000 C   0  0
   14.6320   10.0167    0.0000 C   0  0
   13.9111   10.0167    0.0000 C   0  0
   13.1902    9.6038    0.0000 C   0  0
   12.4693   10.0167    0.0000 C   0  0
   11.7484   10.0167    0.0000 C   0  0
   11.0275    9.6038    0.0000 C   0  0
   10.3066   10.0167    0.0000 C   0  0
    9.5857    9.6038    0.0000 C   0  0
    8.8648   10.0167    0.0000 C   0  0
    8.1439    9.6038    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011732

> <Synonyms>
LMGL03011732

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011732

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24415

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.2893    7.3724    0.0000 C   0  0
   20.5724    6.9596    0.0000 C   0  0  1  0  0  0
   19.8557    7.3724    0.0000 C   0  0
   19.1388    6.9596    0.0000 O   0  0
   18.4221    7.3724    0.0000 C   0  0
   18.4221    8.2008    0.0000 O   0  0
   20.1581    6.2429    0.0000 O   0  0
   19.4414    5.8286    0.0000 C   0  0
   19.4414    5.0000    0.0000 O   0  0
   18.7247    6.2429    0.0000 C   0  0
   17.7054    6.9596    0.0000 C   0  0
   21.2893    8.2001    0.0000 O   0  0
   21.8745    8.7854    0.0000 C   0  0
   21.8745    9.6131    0.0000 C   0  0
   22.5914    8.3714    0.0000 O   0  0
   18.0025    5.8286    0.0000 C   0  0
   17.2801    6.2429    0.0000 C   0  0
   16.5578    5.8286    0.0000 C   0  0
   15.8354    6.2429    0.0000 C   0  0
   15.1130    5.8286    0.0000 C   0  0
   14.3907    6.2429    0.0000 C   0  0
   13.6683    5.8286    0.0000 C   0  0
   12.9460    6.2429    0.0000 C   0  0
   12.2236    5.8286    0.0000 C   0  0
   11.5012    6.2429    0.0000 C   0  0
   10.7789    5.8286    0.0000 C   0  0
   10.0565    6.2429    0.0000 C   0  0
    9.3342    5.8286    0.0000 C   0  0
    8.6118    6.2429    0.0000 C   0  0
    7.8894    5.8286    0.0000 C   0  0
    7.1671    6.2429    0.0000 C   0  0
    6.4447    5.8286    0.0000 C   0  0
    5.7224    6.2429    0.0000 C   0  0
    5.0000    5.8286    0.0000 C   0  0
   16.9831    7.3724    0.0000 C   0  0
   16.2608    6.9596    0.0000 C   0  0
   15.5384    7.3724    0.0000 C   0  0
   14.8161    6.9596    0.0000 C   0  0
   14.0937    7.3724    0.0000 C   0  0
   13.3713    6.9596    0.0000 C   0  0
   12.6490    7.3724    0.0000 C   0  0
   11.9266    7.3724    0.0000 C   0  0
   11.2043    6.9596    0.0000 C   0  0
   10.4819    7.3724    0.0000 C   0  0
    9.7595    7.3724    0.0000 C   0  0
    9.0372    6.9596    0.0000 C   0  0
    8.3148    7.3724    0.0000 C   0  0
    7.5925    6.9596    0.0000 C   0  0
    6.8701    7.3724    0.0000 C   0  0
   21.1528   10.0269    0.0000 C   0  0
   20.4304    9.6132    0.0000 C   0  0
   19.7081   10.0269    0.0000 C   0  0
   18.9857    9.6132    0.0000 C   0  0
   18.2633   10.0269    0.0000 C   0  0
   17.5410    9.6132    0.0000 C   0  0
   16.8186   10.0269    0.0000 C   0  0
   16.0963    9.6132    0.0000 C   0  0
   15.3739   10.0269    0.0000 C   0  0
   14.6515    9.6132    0.0000 C   0  0
   13.9292   10.0269    0.0000 C   0  0
   13.2068   10.0269    0.0000 C   0  0
   12.4845    9.6132    0.0000 C   0  0
   11.7621   10.0269    0.0000 C   0  0
   11.0397   10.0269    0.0000 C   0  0
   10.3174    9.6132    0.0000 C   0  0
    9.5950   10.0269    0.0000 C   0  0
    8.8727    9.6132    0.0000 C   0  0
    8.1503   10.0269    0.0000 C   0  0
    7.4279    9.6132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011733

> <Synonyms>
LMGL03011733

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011733

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24416

> <Molecular_Formula>
C63H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6586    7.3863    0.0000 C   0  0
   19.9375    6.9711    0.0000 C   0  0  1  0  0  0
   19.2166    7.3863    0.0000 C   0  0
   18.4954    6.9711    0.0000 O   0  0
   17.7746    7.3863    0.0000 C   0  0
   17.7746    8.2196    0.0000 O   0  0
   19.5208    6.2502    0.0000 O   0  0
   18.7998    5.8335    0.0000 C   0  0
   18.7998    5.0000    0.0000 O   0  0
   18.0790    6.2502    0.0000 C   0  0
   17.0536    6.9711    0.0000 C   0  0
   20.6586    8.2189    0.0000 O   0  0
   21.2473    8.8077    0.0000 C   0  0
   21.2473    9.6402    0.0000 C   0  0
   21.9684    8.3913    0.0000 O   0  0
   17.3524    5.8335    0.0000 C   0  0
   16.6258    6.2502    0.0000 C   0  0
   15.8992    5.8335    0.0000 C   0  0
   15.1726    5.8335    0.0000 C   0  0
   14.4460    6.2502    0.0000 C   0  0
   13.7194    5.8335    0.0000 C   0  0
   12.9928    5.8335    0.0000 C   0  0
   12.2661    6.2502    0.0000 C   0  0
   11.5395    5.8335    0.0000 C   0  0
   10.8129    5.8335    0.0000 C   0  0
   10.0863    6.2502    0.0000 C   0  0
    9.3597    5.8335    0.0000 C   0  0
    8.6331    5.8335    0.0000 C   0  0
    7.9065    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2502    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3271    7.3863    0.0000 C   0  0
   15.6005    6.9711    0.0000 C   0  0
   14.8739    7.3863    0.0000 C   0  0
   14.1473    6.9711    0.0000 C   0  0
   13.4207    7.3863    0.0000 C   0  0
   12.6940    6.9711    0.0000 C   0  0
   11.9674    7.3863    0.0000 C   0  0
   11.2408    6.9711    0.0000 C   0  0
   10.5142    7.3863    0.0000 C   0  0
    9.7876    6.9711    0.0000 C   0  0
    9.0610    7.3863    0.0000 C   0  0
    8.3344    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5213   10.0565    0.0000 C   0  0
   19.7947    9.6403    0.0000 C   0  0
   19.0681   10.0565    0.0000 C   0  0
   18.3414    9.6403    0.0000 C   0  0
   17.6148   10.0565    0.0000 C   0  0
   16.8882    9.6403    0.0000 C   0  0
   16.1616   10.0565    0.0000 C   0  0
   15.4350    9.6403    0.0000 C   0  0
   14.7084   10.0565    0.0000 C   0  0
   13.9818    9.6403    0.0000 C   0  0
   13.2551   10.0565    0.0000 C   0  0
   12.5285   10.0565    0.0000 C   0  0
   11.8019    9.6403    0.0000 C   0  0
   11.0753   10.0565    0.0000 C   0  0
   10.3487   10.0565    0.0000 C   0  0
    9.6221    9.6403    0.0000 C   0  0
    8.8955   10.0565    0.0000 C   0  0
    8.1688    9.6403    0.0000 C   0  0
    7.4422   10.0565    0.0000 C   0  0
    6.7156    9.6403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011734

> <Synonyms>
LMGL03011734

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011734

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24417

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6584    7.3863    0.0000 C   0  0
   19.9373    6.9711    0.0000 C   0  0  1  0  0  0
   19.2164    7.3863    0.0000 C   0  0
   18.4953    6.9711    0.0000 O   0  0
   17.7744    7.3863    0.0000 C   0  0
   17.7744    8.2196    0.0000 O   0  0
   19.5206    6.2502    0.0000 O   0  0
   18.7996    5.8335    0.0000 C   0  0
   18.7996    5.0000    0.0000 O   0  0
   18.0788    6.2502    0.0000 C   0  0
   17.0535    6.9711    0.0000 C   0  0
   20.6584    8.2189    0.0000 O   0  0
   21.2471    8.8076    0.0000 C   0  0
   21.2471    9.6402    0.0000 C   0  0
   21.9681    8.3912    0.0000 O   0  0
   17.3523    5.8335    0.0000 C   0  0
   16.6257    6.2502    0.0000 C   0  0
   15.8991    5.8335    0.0000 C   0  0
   15.1725    5.8335    0.0000 C   0  0
   14.4459    6.2502    0.0000 C   0  0
   13.7193    5.8335    0.0000 C   0  0
   12.9927    5.8335    0.0000 C   0  0
   12.2660    6.2502    0.0000 C   0  0
   11.5394    5.8335    0.0000 C   0  0
   10.8128    5.8335    0.0000 C   0  0
   10.0862    6.2502    0.0000 C   0  0
    9.3596    5.8335    0.0000 C   0  0
    8.6330    5.8335    0.0000 C   0  0
    7.9064    6.2502    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2502    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
   16.3270    7.3863    0.0000 C   0  0
   15.6004    6.9711    0.0000 C   0  0
   14.8738    7.3863    0.0000 C   0  0
   14.1471    6.9711    0.0000 C   0  0
   13.4205    7.3863    0.0000 C   0  0
   12.6939    6.9711    0.0000 C   0  0
   11.9673    7.3863    0.0000 C   0  0
   11.2407    7.3863    0.0000 C   0  0
   10.5141    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    6.9711    0.0000 C   0  0
    8.3343    7.3863    0.0000 C   0  0
    7.6077    6.9711    0.0000 C   0  0
    6.8811    7.3863    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3863    0.0000 C   0  0
   20.5211   10.0565    0.0000 C   0  0
   19.7945    9.6403    0.0000 C   0  0
   19.0679   10.0565    0.0000 C   0  0
   18.3413    9.6403    0.0000 C   0  0
   17.6147   10.0565    0.0000 C   0  0
   16.8881    9.6403    0.0000 C   0  0
   16.1615   10.0565    0.0000 C   0  0
   15.4349    9.6403    0.0000 C   0  0
   14.7082   10.0565    0.0000 C   0  0
   13.9816    9.6403    0.0000 C   0  0
   13.2550   10.0565    0.0000 C   0  0
   12.5284   10.0565    0.0000 C   0  0
   11.8018    9.6403    0.0000 C   0  0
   11.0752   10.0565    0.0000 C   0  0
   10.3486   10.0565    0.0000 C   0  0
    9.6220    9.6403    0.0000 C   0  0
    8.8954   10.0565    0.0000 C   0  0
    8.1688    9.6403    0.0000 C   0  0
    7.4422   10.0565    0.0000 C   0  0
    6.7156    9.6403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011735

> <Synonyms>
LMGL03011735

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011735

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24418

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6582    7.3863    0.0000 C   0  0
   19.9371    6.9711    0.0000 C   0  0  1  0  0  0
   19.2162    7.3863    0.0000 C   0  0
   18.4951    6.9711    0.0000 O   0  0
   17.7742    7.3863    0.0000 C   0  0
   17.7742    8.2195    0.0000 O   0  0
   19.5204    6.2501    0.0000 O   0  0
   18.7995    5.8335    0.0000 C   0  0
   18.7995    5.0000    0.0000 O   0  0
   18.0786    6.2501    0.0000 C   0  0
   17.0533    6.9711    0.0000 C   0  0
   20.6582    8.2188    0.0000 O   0  0
   21.2469    8.8076    0.0000 C   0  0
   21.2469    9.6401    0.0000 C   0  0
   21.9679    8.3912    0.0000 O   0  0
   17.3521    5.8335    0.0000 C   0  0
   16.6255    6.2501    0.0000 C   0  0
   15.8989    5.8335    0.0000 C   0  0
   15.1723    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    6.2501    0.0000 C   0  0
   12.2660    5.8335    0.0000 C   0  0
   11.5394    6.2501    0.0000 C   0  0
   10.8128    6.2501    0.0000 C   0  0
   10.0862    5.8335    0.0000 C   0  0
    9.3596    6.2501    0.0000 C   0  0
    8.6330    6.2501    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   16.3268    7.3863    0.0000 C   0  0
   15.6002    6.9711    0.0000 C   0  0
   14.8736    7.3863    0.0000 C   0  0
   14.1470    6.9711    0.0000 C   0  0
   13.4204    7.3863    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3863    0.0000 C   0  0
   11.2406    7.3863    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7875    7.3863    0.0000 C   0  0
    9.0609    7.3863    0.0000 C   0  0
    8.3343    6.9711    0.0000 C   0  0
    7.6077    7.3863    0.0000 C   0  0
    6.8811    6.9711    0.0000 C   0  0
    6.1545    7.3863    0.0000 C   0  0
    5.4279    6.9711    0.0000 C   0  0
   20.5209   10.0564    0.0000 C   0  0
   19.7943    9.6402    0.0000 C   0  0
   19.0677   10.0564    0.0000 C   0  0
   18.3411    9.6402    0.0000 C   0  0
   17.6145   10.0564    0.0000 C   0  0
   16.8879    9.6402    0.0000 C   0  0
   16.1613   10.0564    0.0000 C   0  0
   15.4347    9.6402    0.0000 C   0  0
   14.7081   10.0564    0.0000 C   0  0
   13.9815    9.6402    0.0000 C   0  0
   13.2549   10.0564    0.0000 C   0  0
   12.5283   10.0564    0.0000 C   0  0
   11.8017    9.6402    0.0000 C   0  0
   11.0751   10.0564    0.0000 C   0  0
   10.3485   10.0564    0.0000 C   0  0
    9.6220    9.6402    0.0000 C   0  0
    8.8954   10.0564    0.0000 C   0  0
    8.1688    9.6402    0.0000 C   0  0
    7.4422   10.0564    0.0000 C   0  0
    6.7156    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011736

> <Synonyms>
LMGL03011736

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011736

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24419

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6580    7.3862    0.0000 C   0  0
   19.9369    6.9711    0.0000 C   0  0  1  0  0  0
   19.2160    7.3862    0.0000 C   0  0
   18.4949    6.9711    0.0000 O   0  0
   17.7741    7.3862    0.0000 C   0  0
   17.7741    8.2195    0.0000 O   0  0
   19.5202    6.2501    0.0000 O   0  0
   18.7993    5.8335    0.0000 C   0  0
   18.7993    5.0000    0.0000 O   0  0
   18.0784    6.2501    0.0000 C   0  0
   17.0531    6.9711    0.0000 C   0  0
   20.6580    8.2188    0.0000 O   0  0
   21.2467    8.8075    0.0000 C   0  0
   21.2467    9.6401    0.0000 C   0  0
   21.9677    8.3911    0.0000 O   0  0
   17.3520    5.8335    0.0000 C   0  0
   16.6254    6.2501    0.0000 C   0  0
   15.8988    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4456    5.8335    0.0000 C   0  0
   13.7190    6.2501    0.0000 C   0  0
   12.9924    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8335    0.0000 C   0  0
    8.6329    5.8335    0.0000 C   0  0
    7.9063    6.2501    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   16.3267    7.3862    0.0000 C   0  0
   15.6001    6.9711    0.0000 C   0  0
   14.8735    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4203    7.3862    0.0000 C   0  0
   12.6937    6.9711    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2406    7.3862    0.0000 C   0  0
   10.5140    6.9711    0.0000 C   0  0
    9.7874    7.3862    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8810    7.3862    0.0000 C   0  0
    6.1545    6.9711    0.0000 C   0  0
    5.4279    7.3862    0.0000 C   0  0
   20.5207   10.0563    0.0000 C   0  0
   19.7941    9.6402    0.0000 C   0  0
   19.0675   10.0563    0.0000 C   0  0
   18.3409    9.6402    0.0000 C   0  0
   17.6143   10.0563    0.0000 C   0  0
   16.8877    9.6402    0.0000 C   0  0
   16.1612   10.0563    0.0000 C   0  0
   15.4346    9.6402    0.0000 C   0  0
   14.7080   10.0563    0.0000 C   0  0
   13.9814    9.6402    0.0000 C   0  0
   13.2548   10.0563    0.0000 C   0  0
   12.5282   10.0563    0.0000 C   0  0
   11.8016    9.6402    0.0000 C   0  0
   11.0751   10.0563    0.0000 C   0  0
   10.3485   10.0563    0.0000 C   0  0
    9.6219    9.6402    0.0000 C   0  0
    8.8953   10.0563    0.0000 C   0  0
    8.1687    9.6402    0.0000 C   0  0
    7.4421   10.0563    0.0000 C   0  0
    6.7155    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011737

> <Synonyms>
LMGL03011737

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011737

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24420

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8324    7.3676    0.0000 C   0  0
   20.1169    6.9557    0.0000 C   0  0  1  0  0  0
   19.4016    7.3676    0.0000 C   0  0
   18.6861    6.9557    0.0000 O   0  0
   17.9709    7.3676    0.0000 C   0  0
   17.9709    8.1944    0.0000 O   0  0
   19.7034    6.2404    0.0000 O   0  0
   18.9881    5.8270    0.0000 C   0  0
   18.9881    5.0000    0.0000 O   0  0
   18.2729    6.2404    0.0000 C   0  0
   17.2556    6.9557    0.0000 C   0  0
   20.8324    8.1937    0.0000 O   0  0
   21.4164    8.7778    0.0000 C   0  0
   21.4164    9.6039    0.0000 C   0  0
   22.1318    8.3647    0.0000 O   0  0
   17.5521    5.8270    0.0000 C   0  0
   16.8312    6.2404    0.0000 C   0  0
   16.1102    5.8270    0.0000 C   0  0
   15.3893    6.2404    0.0000 C   0  0
   14.6684    5.8270    0.0000 C   0  0
   13.9475    6.2404    0.0000 C   0  0
   13.2265    5.8270    0.0000 C   0  0
   12.5056    6.2404    0.0000 C   0  0
   11.7847    5.8270    0.0000 C   0  0
   11.0638    5.8270    0.0000 C   0  0
   10.3428    6.2404    0.0000 C   0  0
    9.6219    5.8270    0.0000 C   0  0
    8.9010    6.2404    0.0000 C   0  0
    8.1801    5.8270    0.0000 C   0  0
    7.4592    6.2404    0.0000 C   0  0
    6.7382    5.8270    0.0000 C   0  0
    6.0173    6.2404    0.0000 C   0  0
    5.2964    5.8270    0.0000 C   0  0
   16.5348    7.3676    0.0000 C   0  0
   15.8139    6.9557    0.0000 C   0  0
   15.0929    7.3676    0.0000 C   0  0
   14.3720    6.9557    0.0000 C   0  0
   13.6511    7.3676    0.0000 C   0  0
   12.9302    6.9557    0.0000 C   0  0
   12.2092    7.3676    0.0000 C   0  0
   11.4883    6.9557    0.0000 C   0  0
   10.7674    7.3676    0.0000 C   0  0
   10.0465    6.9557    0.0000 C   0  0
    9.3255    7.3676    0.0000 C   0  0
    8.6046    6.9557    0.0000 C   0  0
    7.8837    7.3676    0.0000 C   0  0
    7.1628    6.9557    0.0000 C   0  0
    6.4418    7.3676    0.0000 C   0  0
    5.7209    6.9557    0.0000 C   0  0
    5.0000    7.3676    0.0000 C   0  0
   20.6961   10.0169    0.0000 C   0  0
   19.9752    9.6040    0.0000 C   0  0
   19.2543   10.0169    0.0000 C   0  0
   18.5333    9.6040    0.0000 C   0  0
   17.8124   10.0169    0.0000 C   0  0
   17.0915    9.6040    0.0000 C   0  0
   16.3706   10.0169    0.0000 C   0  0
   15.6496    9.6040    0.0000 C   0  0
   14.9287   10.0169    0.0000 C   0  0
   14.2078    9.6040    0.0000 C   0  0
   13.4869   10.0169    0.0000 C   0  0
   12.7659   10.0169    0.0000 C   0  0
   12.0450    9.6040    0.0000 C   0  0
   11.3241   10.0169    0.0000 C   0  0
   10.6032   10.0169    0.0000 C   0  0
    9.8823    9.6040    0.0000 C   0  0
    9.1613   10.0169    0.0000 C   0  0
    8.4404    9.6040    0.0000 C   0  0
    7.7195   10.0169    0.0000 C   0  0
    6.9986    9.6040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011738

> <Synonyms>
LMGL03011738

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011738

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24421

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5207    7.3630    0.0000 C   0  0
   20.8066    6.9519    0.0000 C   0  0  1  0  0  0
   20.0928    7.3630    0.0000 C   0  0
   19.3787    6.9519    0.0000 O   0  0
   18.6649    7.3630    0.0000 C   0  0
   18.6649    8.1881    0.0000 O   0  0
   20.3940    6.2379    0.0000 O   0  0
   19.6801    5.8253    0.0000 C   0  0
   19.6801    5.0000    0.0000 O   0  0
   18.9663    6.2379    0.0000 C   0  0
   17.9510    6.9519    0.0000 C   0  0
   21.5207    8.1874    0.0000 O   0  0
   22.1036    8.7704    0.0000 C   0  0
   22.1036    9.5948    0.0000 C   0  0
   22.8177    8.3581    0.0000 O   0  0
   18.2469    5.8253    0.0000 C   0  0
   17.5274    6.2379    0.0000 C   0  0
   16.8079    5.8253    0.0000 C   0  0
   16.0884    6.2379    0.0000 C   0  0
   15.3689    5.8253    0.0000 C   0  0
   14.6494    6.2379    0.0000 C   0  0
   13.9299    5.8253    0.0000 C   0  0
   13.2104    6.2379    0.0000 C   0  0
   12.4909    5.8253    0.0000 C   0  0
   11.7713    6.2379    0.0000 C   0  0
   11.0518    5.8253    0.0000 C   0  0
   10.3323    6.2379    0.0000 C   0  0
    9.6128    5.8253    0.0000 C   0  0
    8.8933    6.2379    0.0000 C   0  0
    8.1738    5.8253    0.0000 C   0  0
    7.4543    6.2379    0.0000 C   0  0
    6.7348    5.8253    0.0000 C   0  0
    6.0153    6.2379    0.0000 C   0  0
   17.2316    7.3630    0.0000 C   0  0
   16.5121    6.9519    0.0000 C   0  0
   15.7926    7.3630    0.0000 C   0  0
   15.0731    6.9519    0.0000 C   0  0
   14.3536    7.3630    0.0000 C   0  0
   13.6341    6.9519    0.0000 C   0  0
   12.9146    7.3630    0.0000 C   0  0
   12.1951    6.9519    0.0000 C   0  0
   11.4755    7.3630    0.0000 C   0  0
   10.7560    6.9519    0.0000 C   0  0
   10.0365    7.3630    0.0000 C   0  0
    9.3170    6.9519    0.0000 C   0  0
    8.5975    7.3630    0.0000 C   0  0
    7.8780    6.9519    0.0000 C   0  0
    7.1585    7.3630    0.0000 C   0  0
    6.4390    6.9519    0.0000 C   0  0
    5.7195    7.3630    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
   21.3847   10.0071    0.0000 C   0  0
   20.6652    9.5949    0.0000 C   0  0
   19.9457   10.0071    0.0000 C   0  0
   19.2262    9.5949    0.0000 C   0  0
   18.5067   10.0071    0.0000 C   0  0
   17.7872    9.5949    0.0000 C   0  0
   17.0677   10.0071    0.0000 C   0  0
   16.3482    9.5949    0.0000 C   0  0
   15.6287   10.0071    0.0000 C   0  0
   14.9092    9.5949    0.0000 C   0  0
   14.1897   10.0071    0.0000 C   0  0
   13.4702   10.0071    0.0000 C   0  0
   12.7507    9.5949    0.0000 C   0  0
   12.0312   10.0071    0.0000 C   0  0
   11.3117   10.0071    0.0000 C   0  0
   10.5922    9.5949    0.0000 C   0  0
    9.8727   10.0071    0.0000 C   0  0
    9.1531    9.5949    0.0000 C   0  0
    8.4336   10.0071    0.0000 C   0  0
    7.7141    9.5949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011739

> <Synonyms>
LMGL03011739

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011739

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24422

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1113    7.3862    0.0000 C   0  0
   21.3901    6.9711    0.0000 C   0  0  1  0  0  0
   20.6693    7.3862    0.0000 C   0  0
   19.9482    6.9711    0.0000 O   0  0
   19.2273    7.3862    0.0000 C   0  0
   19.2273    8.2195    0.0000 O   0  0
   20.9734    6.2501    0.0000 O   0  0
   20.2525    5.8335    0.0000 C   0  0
   20.2525    5.0000    0.0000 O   0  0
   19.5317    6.2501    0.0000 C   0  0
   18.5064    6.9711    0.0000 C   0  0
   22.1113    8.2188    0.0000 O   0  0
   22.6999    8.8075    0.0000 C   0  0
   22.6999    9.6401    0.0000 C   0  0
   23.4209    8.3912    0.0000 O   0  0
   18.8052    5.8335    0.0000 C   0  0
   18.0786    6.2501    0.0000 C   0  0
   17.3520    5.8335    0.0000 C   0  0
   16.6254    6.2501    0.0000 C   0  0
   15.8988    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4457    5.8335    0.0000 C   0  0
   13.7191    6.2501    0.0000 C   0  0
   12.9925    6.2501    0.0000 C   0  0
   12.2659    5.8335    0.0000 C   0  0
   11.5393    6.2501    0.0000 C   0  0
   10.8127    6.2501    0.0000 C   0  0
   10.0861    5.8335    0.0000 C   0  0
    9.3595    6.2501    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9064    5.8335    0.0000 C   0  0
    7.1798    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   17.7799    7.3862    0.0000 C   0  0
   17.0533    6.9711    0.0000 C   0  0
   16.3267    7.3862    0.0000 C   0  0
   15.6001    6.9711    0.0000 C   0  0
   14.8735    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4204    7.3862    0.0000 C   0  0
   12.6938    6.9711    0.0000 C   0  0
   11.9672    7.3862    0.0000 C   0  0
   11.2406    6.9711    0.0000 C   0  0
   10.5140    7.3862    0.0000 C   0  0
    9.7874    6.9711    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
   21.9739   10.0564    0.0000 C   0  0
   21.2473    9.6402    0.0000 C   0  0
   20.5207   10.0564    0.0000 C   0  0
   19.7942    9.6402    0.0000 C   0  0
   19.0676   10.0564    0.0000 C   0  0
   18.3410   10.0564    0.0000 C   0  0
   17.6144    9.6402    0.0000 C   0  0
   16.8878   10.0564    0.0000 C   0  0
   16.1612   10.0564    0.0000 C   0  0
   15.4346    9.6402    0.0000 C   0  0
   14.7080   10.0564    0.0000 C   0  0
   13.9814   10.0564    0.0000 C   0  0
   13.2549    9.6402    0.0000 C   0  0
   12.5283   10.0564    0.0000 C   0  0
   11.8017   10.0564    0.0000 C   0  0
   11.0751    9.6402    0.0000 C   0  0
   10.3485   10.0564    0.0000 C   0  0
    9.6219    9.6402    0.0000 C   0  0
    8.8953   10.0564    0.0000 C   0  0
    8.1687    9.6402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011740

> <Synonyms>
LMGL03011740

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011740

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24423

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0777    7.3816    0.0000 C   0  0
   21.3580    6.9672    0.0000 C   0  0  1  0  0  0
   20.6386    7.3816    0.0000 C   0  0
   19.9189    6.9672    0.0000 O   0  0
   19.1994    7.3816    0.0000 C   0  0
   19.1994    8.2132    0.0000 O   0  0
   20.9422    6.2477    0.0000 O   0  0
   20.2226    5.8318    0.0000 C   0  0
   20.2226    5.0000    0.0000 O   0  0
   19.5032    6.2477    0.0000 C   0  0
   18.4799    6.9672    0.0000 C   0  0
   22.0777    8.2125    0.0000 O   0  0
   22.6652    8.8001    0.0000 C   0  0
   22.6652    9.6310    0.0000 C   0  0
   23.3848    8.3845    0.0000 O   0  0
   18.7781    5.8318    0.0000 C   0  0
   18.0530    6.2477    0.0000 C   0  0
   17.3278    5.8318    0.0000 C   0  0
   16.6026    6.2477    0.0000 C   0  0
   15.8775    5.8318    0.0000 C   0  0
   15.1523    6.2477    0.0000 C   0  0
   14.4271    5.8318    0.0000 C   0  0
   13.7020    6.2477    0.0000 C   0  0
   12.9768    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5265    5.8318    0.0000 C   0  0
   10.8013    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6258    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4503    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.7548    7.3816    0.0000 C   0  0
   17.0297    6.9672    0.0000 C   0  0
   16.3045    7.3816    0.0000 C   0  0
   15.5794    6.9672    0.0000 C   0  0
   14.8542    7.3816    0.0000 C   0  0
   14.1290    6.9672    0.0000 C   0  0
   13.4039    7.3816    0.0000 C   0  0
   12.6787    7.3816    0.0000 C   0  0
   11.9535    6.9672    0.0000 C   0  0
   11.2284    7.3816    0.0000 C   0  0
   10.5032    6.9672    0.0000 C   0  0
    9.7780    7.3816    0.0000 C   0  0
    9.0529    6.9672    0.0000 C   0  0
    8.3277    7.3816    0.0000 C   0  0
   21.9407   10.0464    0.0000 C   0  0
   21.2155    9.6311    0.0000 C   0  0
   20.4903   10.0464    0.0000 C   0  0
   19.7652    9.6311    0.0000 C   0  0
   19.0400   10.0464    0.0000 C   0  0
   18.3148   10.0464    0.0000 C   0  0
   17.5897    9.6311    0.0000 C   0  0
   16.8645   10.0464    0.0000 C   0  0
   16.1393   10.0464    0.0000 C   0  0
   15.4142    9.6311    0.0000 C   0  0
   14.6890   10.0464    0.0000 C   0  0
   13.9638   10.0464    0.0000 C   0  0
   13.2387    9.6311    0.0000 C   0  0
   12.5135   10.0464    0.0000 C   0  0
   11.7884   10.0464    0.0000 C   0  0
   11.0632    9.6311    0.0000 C   0  0
   10.3380   10.0464    0.0000 C   0  0
    9.6129    9.6311    0.0000 C   0  0
    8.8877   10.0464    0.0000 C   0  0
    8.1625    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011741

> <Synonyms>
LMGL03011741

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011741

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24424

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0097    7.3721    0.0000 C   0  0
   21.2928    6.9594    0.0000 C   0  0  1  0  0  0
   20.5763    7.3721    0.0000 C   0  0
   19.8594    6.9594    0.0000 O   0  0
   19.1429    7.3721    0.0000 C   0  0
   19.1429    8.2004    0.0000 O   0  0
   20.8786    6.2427    0.0000 O   0  0
   20.1620    5.8285    0.0000 C   0  0
   20.1620    5.0000    0.0000 O   0  0
   19.4454    6.2427    0.0000 C   0  0
   18.4262    6.9594    0.0000 C   0  0
   22.0097    8.1997    0.0000 O   0  0
   22.5948    8.7849    0.0000 C   0  0
   22.5948    9.6125    0.0000 C   0  0
   23.3116    8.3710    0.0000 O   0  0
   18.7232    5.8285    0.0000 C   0  0
   18.0010    6.2427    0.0000 C   0  0
   17.2787    5.8285    0.0000 C   0  0
   16.5564    6.2427    0.0000 C   0  0
   15.8341    5.8285    0.0000 C   0  0
   15.1119    6.2427    0.0000 C   0  0
   14.3896    5.8285    0.0000 C   0  0
   13.6673    6.2427    0.0000 C   0  0
   12.9450    5.8285    0.0000 C   0  0
   12.2228    6.2427    0.0000 C   0  0
   11.5005    5.8285    0.0000 C   0  0
   10.7782    6.2427    0.0000 C   0  0
   10.0559    5.8285    0.0000 C   0  0
    9.3337    6.2427    0.0000 C   0  0
    8.6114    5.8285    0.0000 C   0  0
    7.8891    6.2427    0.0000 C   0  0
    7.1668    5.8285    0.0000 C   0  0
    6.4446    6.2427    0.0000 C   0  0
    5.7223    5.8285    0.0000 C   0  0
    5.0000    6.2427    0.0000 C   0  0
   17.7040    7.3721    0.0000 C   0  0
   16.9818    6.9594    0.0000 C   0  0
   16.2595    7.3721    0.0000 C   0  0
   15.5372    6.9594    0.0000 C   0  0
   14.8149    7.3721    0.0000 C   0  0
   14.0927    6.9594    0.0000 C   0  0
   13.3704    7.3721    0.0000 C   0  0
   12.6481    6.9594    0.0000 C   0  0
   11.9258    7.3721    0.0000 C   0  0
   11.2035    6.9594    0.0000 C   0  0
   10.4813    7.3721    0.0000 C   0  0
    9.7590    6.9594    0.0000 C   0  0
    9.0367    7.3721    0.0000 C   0  0
    8.3144    6.9594    0.0000 C   0  0
    7.5922    7.3721    0.0000 C   0  0
   21.8732   10.0263    0.0000 C   0  0
   21.1509    9.6126    0.0000 C   0  0
   20.4286   10.0263    0.0000 C   0  0
   19.7063    9.6126    0.0000 C   0  0
   18.9841   10.0263    0.0000 C   0  0
   18.2618   10.0263    0.0000 C   0  0
   17.5395    9.6126    0.0000 C   0  0
   16.8172   10.0263    0.0000 C   0  0
   16.0950   10.0263    0.0000 C   0  0
   15.3727    9.6126    0.0000 C   0  0
   14.6504   10.0263    0.0000 C   0  0
   13.9281   10.0263    0.0000 C   0  0
   13.2059    9.6126    0.0000 C   0  0
   12.4836   10.0263    0.0000 C   0  0
   11.7613   10.0263    0.0000 C   0  0
   11.0390    9.6126    0.0000 C   0  0
   10.3168   10.0263    0.0000 C   0  0
    9.5945    9.6126    0.0000 C   0  0
    8.8722   10.0263    0.0000 C   0  0
    8.1499    9.6126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011742

> <Synonyms>
LMGL03011742

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011742

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24425

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3210    7.3770    0.0000 C   0  0
   20.6027    6.9634    0.0000 C   0  0  1  0  0  0
   19.8847    7.3770    0.0000 C   0  0
   19.1663    6.9634    0.0000 O   0  0
   18.4483    7.3770    0.0000 C   0  0
   18.4483    8.2070    0.0000 O   0  0
   20.1876    6.2453    0.0000 O   0  0
   19.4695    5.8302    0.0000 C   0  0
   19.4695    5.0000    0.0000 O   0  0
   18.7515    6.2453    0.0000 C   0  0
   17.7301    6.9634    0.0000 C   0  0
   21.3210    8.2063    0.0000 O   0  0
   21.9074    8.7927    0.0000 C   0  0
   21.9074    9.6221    0.0000 C   0  0
   22.6256    8.3780    0.0000 O   0  0
   18.0278    5.8302    0.0000 C   0  0
   17.3040    6.2453    0.0000 C   0  0
   16.5803    5.8302    0.0000 C   0  0
   15.8565    6.2453    0.0000 C   0  0
   15.1327    5.8302    0.0000 C   0  0
   14.4090    6.2453    0.0000 C   0  0
   13.6852    5.8302    0.0000 C   0  0
   12.9614    6.2453    0.0000 C   0  0
   12.2377    5.8302    0.0000 C   0  0
   11.5139    6.2453    0.0000 C   0  0
   10.7901    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   17.0065    7.3770    0.0000 C   0  0
   16.2827    6.9634    0.0000 C   0  0
   15.5589    7.3770    0.0000 C   0  0
   14.8352    6.9634    0.0000 C   0  0
   14.1114    7.3770    0.0000 C   0  0
   13.3876    6.9634    0.0000 C   0  0
   12.6639    7.3770    0.0000 C   0  0
   11.9401    7.3770    0.0000 C   0  0
   11.2163    6.9634    0.0000 C   0  0
   10.4926    7.3770    0.0000 C   0  0
    9.7688    6.9634    0.0000 C   0  0
    9.0450    7.3770    0.0000 C   0  0
    8.3213    6.9634    0.0000 C   0  0
    7.5975    7.3770    0.0000 C   0  0
    6.8737    6.9634    0.0000 C   0  0
   21.1842   10.0367    0.0000 C   0  0
   20.4604    9.6222    0.0000 C   0  0
   19.7367   10.0367    0.0000 C   0  0
   19.0129    9.6222    0.0000 C   0  0
   18.2892   10.0367    0.0000 C   0  0
   17.5654   10.0367    0.0000 C   0  0
   16.8416    9.6222    0.0000 C   0  0
   16.1179   10.0367    0.0000 C   0  0
   15.3941   10.0367    0.0000 C   0  0
   14.6703    9.6222    0.0000 C   0  0
   13.9466   10.0367    0.0000 C   0  0
   13.2228   10.0367    0.0000 C   0  0
   12.4990    9.6222    0.0000 C   0  0
   11.7753   10.0367    0.0000 C   0  0
   11.0515   10.0367    0.0000 C   0  0
   10.3277    9.6222    0.0000 C   0  0
    9.6040   10.0367    0.0000 C   0  0
    8.8802    9.6222    0.0000 C   0  0
    8.1564   10.0367    0.0000 C   0  0
    7.4327    9.6222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011743

> <Synonyms>
LMGL03011743

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011743

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24426

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7864    7.4058    0.0000 C   0  0
   20.0593    6.9872    0.0000 C   0  0  1  0  0  0
   19.3326    7.4058    0.0000 C   0  0
   18.6055    6.9872    0.0000 O   0  0
   17.8788    7.4058    0.0000 C   0  0
   17.8788    8.2459    0.0000 O   0  0
   19.6392    6.2604    0.0000 O   0  0
   18.9124    5.8403    0.0000 C   0  0
   18.9124    5.0000    0.0000 O   0  0
   18.1856    6.2604    0.0000 C   0  0
   17.1519    6.9872    0.0000 C   0  0
   20.7864    8.2452    0.0000 O   0  0
   21.3798    8.8387    0.0000 C   0  0
   21.3798    9.6781    0.0000 C   0  0
   22.1068    8.4189    0.0000 O   0  0
   17.4532    5.8403    0.0000 C   0  0
   16.7207    6.2604    0.0000 C   0  0
   15.9881    5.8403    0.0000 C   0  0
   15.2556    5.8403    0.0000 C   0  0
   14.5230    6.2604    0.0000 C   0  0
   13.7905    5.8403    0.0000 C   0  0
   13.0579    5.8403    0.0000 C   0  0
   12.3254    6.2604    0.0000 C   0  0
   11.5929    5.8403    0.0000 C   0  0
   10.8603    5.8403    0.0000 C   0  0
   10.1278    6.2604    0.0000 C   0  0
    9.3952    5.8403    0.0000 C   0  0
    8.6627    5.8403    0.0000 C   0  0
    7.9302    6.2604    0.0000 C   0  0
    7.1976    5.8403    0.0000 C   0  0
    6.4651    5.8403    0.0000 C   0  0
    5.7325    6.2604    0.0000 C   0  0
    5.0000    5.8403    0.0000 C   0  0
   16.4195    7.4058    0.0000 C   0  0
   15.6870    6.9872    0.0000 C   0  0
   14.9544    7.4058    0.0000 C   0  0
   14.2219    6.9872    0.0000 C   0  0
   13.4893    7.4058    0.0000 C   0  0
   12.7568    6.9872    0.0000 C   0  0
   12.0243    7.4058    0.0000 C   0  0
   11.2917    7.4058    0.0000 C   0  0
   10.5592    6.9872    0.0000 C   0  0
    9.8266    7.4058    0.0000 C   0  0
    9.0941    7.4058    0.0000 C   0  0
    8.3615    6.9872    0.0000 C   0  0
    7.6290    7.4058    0.0000 C   0  0
    6.8965    6.9872    0.0000 C   0  0
    6.1639    7.4058    0.0000 C   0  0
   20.6479   10.0978    0.0000 C   0  0
   19.9153    9.6782    0.0000 C   0  0
   19.1828   10.0978    0.0000 C   0  0
   18.4503    9.6782    0.0000 C   0  0
   17.7177   10.0978    0.0000 C   0  0
   16.9852   10.0978    0.0000 C   0  0
   16.2526    9.6782    0.0000 C   0  0
   15.5201   10.0978    0.0000 C   0  0
   14.7876   10.0978    0.0000 C   0  0
   14.0550    9.6782    0.0000 C   0  0
   13.3225   10.0978    0.0000 C   0  0
   12.5899   10.0978    0.0000 C   0  0
   11.8574    9.6782    0.0000 C   0  0
   11.1249   10.0978    0.0000 C   0  0
   10.3923   10.0978    0.0000 C   0  0
    9.6598    9.6782    0.0000 C   0  0
    8.9272   10.0978    0.0000 C   0  0
    8.1947    9.6782    0.0000 C   0  0
    7.4622   10.0978    0.0000 C   0  0
    6.7296    9.6782    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011744

> <Synonyms>
LMGL03011744

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011744

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24427

> <Molecular_Formula>
C62H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6891    7.3910    0.0000 C   0  0
   19.9665    6.9750    0.0000 C   0  0  1  0  0  0
   19.2443    7.3910    0.0000 C   0  0
   18.5217    6.9750    0.0000 O   0  0
   17.7994    7.3910    0.0000 C   0  0
   17.7994    8.2259    0.0000 O   0  0
   19.5490    6.2526    0.0000 O   0  0
   18.8267    5.8351    0.0000 C   0  0
   18.8267    5.0000    0.0000 O   0  0
   18.1044    6.2526    0.0000 C   0  0
   17.0771    6.9750    0.0000 C   0  0
   20.6891    8.2252    0.0000 O   0  0
   21.2789    8.8151    0.0000 C   0  0
   21.2789    9.6493    0.0000 C   0  0
   22.0014    8.3979    0.0000 O   0  0
   17.3765    5.8351    0.0000 C   0  0
   16.6484    6.2526    0.0000 C   0  0
   15.9204    5.8351    0.0000 C   0  0
   15.1924    5.8351    0.0000 C   0  0
   14.4644    6.2526    0.0000 C   0  0
   13.7363    5.8351    0.0000 C   0  0
   13.0083    5.8351    0.0000 C   0  0
   12.2803    6.2526    0.0000 C   0  0
   11.5522    5.8351    0.0000 C   0  0
   10.8242    5.8351    0.0000 C   0  0
   10.0962    6.2526    0.0000 C   0  0
    9.3682    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4561    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3491    7.3910    0.0000 C   0  0
   15.6211    6.9750    0.0000 C   0  0
   14.8931    7.3910    0.0000 C   0  0
   14.1651    6.9750    0.0000 C   0  0
   13.4370    7.3910    0.0000 C   0  0
   12.7090    6.9750    0.0000 C   0  0
   11.9810    7.3910    0.0000 C   0  0
   11.2529    6.9750    0.0000 C   0  0
   10.5249    7.3910    0.0000 C   0  0
    9.7969    6.9750    0.0000 C   0  0
    9.0689    7.3910    0.0000 C   0  0
    8.3408    6.9750    0.0000 C   0  0
    7.6128    7.3910    0.0000 C   0  0
    6.8848    6.9750    0.0000 C   0  0
    6.1568    7.3910    0.0000 C   0  0
    5.4287    6.9750    0.0000 C   0  0
   20.5515   10.0664    0.0000 C   0  0
   19.8235    9.6494    0.0000 C   0  0
   19.0954   10.0664    0.0000 C   0  0
   18.3674    9.6494    0.0000 C   0  0
   17.6394   10.0664    0.0000 C   0  0
   16.9113   10.0664    0.0000 C   0  0
   16.1833    9.6494    0.0000 C   0  0
   15.4553   10.0664    0.0000 C   0  0
   14.7273   10.0664    0.0000 C   0  0
   13.9992    9.6494    0.0000 C   0  0
   13.2712   10.0664    0.0000 C   0  0
   12.5432   10.0664    0.0000 C   0  0
   11.8151    9.6494    0.0000 C   0  0
   11.0871   10.0664    0.0000 C   0  0
   10.3591   10.0664    0.0000 C   0  0
    9.6311    9.6494    0.0000 C   0  0
    8.9030   10.0664    0.0000 C   0  0
    8.1750    9.6494    0.0000 C   0  0
    7.4470   10.0664    0.0000 C   0  0
    6.7190    9.6494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011745

> <Synonyms>
LMGL03011745

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011745

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24428

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6889    7.3909    0.0000 C   0  0
   19.9663    6.9750    0.0000 C   0  0  1  0  0  0
   19.2441    7.3909    0.0000 C   0  0
   18.5215    6.9750    0.0000 O   0  0
   17.7993    7.3909    0.0000 C   0  0
   17.7993    8.2258    0.0000 O   0  0
   19.5488    6.2526    0.0000 O   0  0
   18.8265    5.8351    0.0000 C   0  0
   18.8265    5.0000    0.0000 O   0  0
   18.1042    6.2526    0.0000 C   0  0
   17.0769    6.9750    0.0000 C   0  0
   20.6889    8.2251    0.0000 O   0  0
   21.2787    8.8150    0.0000 C   0  0
   21.2787    9.6492    0.0000 C   0  0
   22.0011    8.3978    0.0000 O   0  0
   17.3763    5.8351    0.0000 C   0  0
   16.6483    6.2526    0.0000 C   0  0
   15.9203    5.8351    0.0000 C   0  0
   15.1923    6.2526    0.0000 C   0  0
   14.4642    5.8351    0.0000 C   0  0
   13.7362    6.2526    0.0000 C   0  0
   13.0082    6.2526    0.0000 C   0  0
   12.2802    5.8351    0.0000 C   0  0
   11.5522    6.2526    0.0000 C   0  0
   10.8241    6.2526    0.0000 C   0  0
   10.0961    5.8351    0.0000 C   0  0
    9.3681    6.2526    0.0000 C   0  0
    8.6401    6.2526    0.0000 C   0  0
    7.9121    5.8351    0.0000 C   0  0
    7.1841    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3490    7.3909    0.0000 C   0  0
   15.6210    6.9750    0.0000 C   0  0
   14.8930    7.3909    0.0000 C   0  0
   14.1649    6.9750    0.0000 C   0  0
   13.4369    7.3909    0.0000 C   0  0
   12.7089    6.9750    0.0000 C   0  0
   11.9809    7.3909    0.0000 C   0  0
   11.2529    7.3909    0.0000 C   0  0
   10.5248    6.9750    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    6.9750    0.0000 C   0  0
    8.3408    7.3909    0.0000 C   0  0
    7.6128    6.9750    0.0000 C   0  0
    6.8848    7.3909    0.0000 C   0  0
    6.1567    6.9750    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5513   10.0663    0.0000 C   0  0
   19.8233    9.6493    0.0000 C   0  0
   19.0952   10.0663    0.0000 C   0  0
   18.3672    9.6493    0.0000 C   0  0
   17.6392   10.0663    0.0000 C   0  0
   16.9112   10.0663    0.0000 C   0  0
   16.1832    9.6493    0.0000 C   0  0
   15.4551   10.0663    0.0000 C   0  0
   14.7271   10.0663    0.0000 C   0  0
   13.9991    9.6493    0.0000 C   0  0
   13.2711   10.0663    0.0000 C   0  0
   12.5431   10.0663    0.0000 C   0  0
   11.8151    9.6493    0.0000 C   0  0
   11.0870   10.0663    0.0000 C   0  0
   10.3590   10.0663    0.0000 C   0  0
    9.6310    9.6493    0.0000 C   0  0
    8.9030   10.0663    0.0000 C   0  0
    8.1750    9.6493    0.0000 C   0  0
    7.4469   10.0663    0.0000 C   0  0
    6.7189    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011746

> <Synonyms>
LMGL03011746

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011746

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24429

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6887    7.3909    0.0000 C   0  0
   19.9661    6.9749    0.0000 C   0  0  1  0  0  0
   19.2439    7.3909    0.0000 C   0  0
   18.5213    6.9749    0.0000 O   0  0
   17.7991    7.3909    0.0000 C   0  0
   17.7991    8.2258    0.0000 O   0  0
   19.5486    6.2526    0.0000 O   0  0
   18.8263    5.8351    0.0000 C   0  0
   18.8263    5.0000    0.0000 O   0  0
   18.1040    6.2526    0.0000 C   0  0
   17.0767    6.9749    0.0000 C   0  0
   20.6887    8.2251    0.0000 O   0  0
   21.2785    8.8150    0.0000 C   0  0
   21.2785    9.6491    0.0000 C   0  0
   22.0009    8.3978    0.0000 O   0  0
   17.3761    5.8351    0.0000 C   0  0
   16.6481    6.2526    0.0000 C   0  0
   15.9201    5.8351    0.0000 C   0  0
   15.1921    6.2526    0.0000 C   0  0
   14.4641    5.8351    0.0000 C   0  0
   13.7361    6.2526    0.0000 C   0  0
   13.0081    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3488    7.3909    0.0000 C   0  0
   15.6208    6.9749    0.0000 C   0  0
   14.8928    7.3909    0.0000 C   0  0
   14.1648    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    6.9749    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9749    0.0000 C   0  0
   20.5511   10.0662    0.0000 C   0  0
   19.8231    9.6492    0.0000 C   0  0
   19.0950   10.0662    0.0000 C   0  0
   18.3670    9.6492    0.0000 C   0  0
   17.6390   10.0662    0.0000 C   0  0
   16.9110   10.0662    0.0000 C   0  0
   16.1830    9.6492    0.0000 C   0  0
   15.4550   10.0662    0.0000 C   0  0
   14.7270   10.0662    0.0000 C   0  0
   13.9990    9.6492    0.0000 C   0  0
   13.2710   10.0662    0.0000 C   0  0
   12.5430   10.0662    0.0000 C   0  0
   11.8150    9.6492    0.0000 C   0  0
   11.0870   10.0662    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
    7.4469   10.0662    0.0000 C   0  0
    6.7189    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011747

> <Synonyms>
LMGL03011747

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011747

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24430

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6885    7.3909    0.0000 C   0  0
   19.9659    6.9749    0.0000 C   0  0  1  0  0  0
   19.2437    7.3909    0.0000 C   0  0
   18.5212    6.9749    0.0000 O   0  0
   17.7989    7.3909    0.0000 C   0  0
   17.7989    8.2257    0.0000 O   0  0
   19.5484    6.2526    0.0000 O   0  0
   18.8261    5.8351    0.0000 C   0  0
   18.8261    5.0000    0.0000 O   0  0
   18.1039    6.2526    0.0000 C   0  0
   17.0766    6.9749    0.0000 C   0  0
   20.6885    8.2250    0.0000 O   0  0
   21.2783    8.8149    0.0000 C   0  0
   21.2783    9.6491    0.0000 C   0  0
   22.0007    8.3977    0.0000 O   0  0
   17.3760    5.8351    0.0000 C   0  0
   16.6480    6.2526    0.0000 C   0  0
   15.9200    5.8351    0.0000 C   0  0
   15.1920    6.2526    0.0000 C   0  0
   14.4640    5.8351    0.0000 C   0  0
   13.7360    6.2526    0.0000 C   0  0
   13.0080    5.8351    0.0000 C   0  0
   12.2800    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    5.8351    0.0000 C   0  0
   10.0960    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3487    7.3909    0.0000 C   0  0
   15.6207    6.9749    0.0000 C   0  0
   14.8927    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    6.9749    0.0000 C   0  0
   11.9807    7.3909    0.0000 C   0  0
   11.2527    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5509   10.0662    0.0000 C   0  0
   19.8229    9.6492    0.0000 C   0  0
   19.0949   10.0662    0.0000 C   0  0
   18.3669    9.6492    0.0000 C   0  0
   17.6389   10.0662    0.0000 C   0  0
   16.9109   10.0662    0.0000 C   0  0
   16.1829    9.6492    0.0000 C   0  0
   15.4549   10.0662    0.0000 C   0  0
   14.7269   10.0662    0.0000 C   0  0
   13.9989    9.6492    0.0000 C   0  0
   13.2709   10.0662    0.0000 C   0  0
   12.5429   10.0662    0.0000 C   0  0
   11.8149    9.6492    0.0000 C   0  0
   11.0869   10.0662    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
    7.4469   10.0662    0.0000 C   0  0
    6.7189    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011748

> <Synonyms>
LMGL03011748

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011748

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24431

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8625    7.3721    0.0000 C   0  0
   20.1456    6.9594    0.0000 C   0  0  1  0  0  0
   19.4290    7.3721    0.0000 C   0  0
   18.7122    6.9594    0.0000 O   0  0
   17.9956    7.3721    0.0000 C   0  0
   17.9956    8.2005    0.0000 O   0  0
   19.7314    6.2427    0.0000 O   0  0
   19.0147    5.8285    0.0000 C   0  0
   19.0147    5.0000    0.0000 O   0  0
   18.2981    6.2427    0.0000 C   0  0
   17.2789    6.9594    0.0000 C   0  0
   20.8625    8.1998    0.0000 O   0  0
   21.4477    8.7850    0.0000 C   0  0
   21.4477    9.6127    0.0000 C   0  0
   22.1644    8.3711    0.0000 O   0  0
   17.5760    5.8285    0.0000 C   0  0
   16.8537    6.2427    0.0000 C   0  0
   16.1314    5.8285    0.0000 C   0  0
   15.4091    6.2427    0.0000 C   0  0
   14.6868    5.8285    0.0000 C   0  0
   13.9645    6.2427    0.0000 C   0  0
   13.2422    5.8285    0.0000 C   0  0
   12.5199    6.2427    0.0000 C   0  0
   11.7976    5.8285    0.0000 C   0  0
   11.0753    6.2427    0.0000 C   0  0
   10.3530    5.8285    0.0000 C   0  0
    9.6307    6.2427    0.0000 C   0  0
    8.9084    5.8285    0.0000 C   0  0
    8.1861    6.2427    0.0000 C   0  0
    7.4638    5.8285    0.0000 C   0  0
    6.7415    6.2427    0.0000 C   0  0
    6.0192    5.8285    0.0000 C   0  0
    5.2969    6.2427    0.0000 C   0  0
   16.5567    7.3721    0.0000 C   0  0
   15.8344    6.9594    0.0000 C   0  0
   15.1121    7.3721    0.0000 C   0  0
   14.3898    6.9594    0.0000 C   0  0
   13.6675    7.3721    0.0000 C   0  0
   12.9452    6.9594    0.0000 C   0  0
   12.2229    7.3721    0.0000 C   0  0
   11.5007    6.9594    0.0000 C   0  0
   10.7784    7.3721    0.0000 C   0  0
   10.0561    6.9594    0.0000 C   0  0
    9.3338    7.3721    0.0000 C   0  0
    8.6115    6.9594    0.0000 C   0  0
    7.8892    7.3721    0.0000 C   0  0
    7.1669    6.9594    0.0000 C   0  0
    6.4446    7.3721    0.0000 C   0  0
    5.7223    6.9594    0.0000 C   0  0
    5.0000    7.3721    0.0000 C   0  0
   20.7260   10.0265    0.0000 C   0  0
   20.0037    9.6128    0.0000 C   0  0
   19.2814   10.0265    0.0000 C   0  0
   18.5591    9.6128    0.0000 C   0  0
   17.8368   10.0265    0.0000 C   0  0
   17.1145   10.0265    0.0000 C   0  0
   16.3922    9.6128    0.0000 C   0  0
   15.6699   10.0265    0.0000 C   0  0
   14.9476   10.0265    0.0000 C   0  0
   14.2253    9.6128    0.0000 C   0  0
   13.5030   10.0265    0.0000 C   0  0
   12.7807   10.0265    0.0000 C   0  0
   12.0584    9.6128    0.0000 C   0  0
   11.3361   10.0265    0.0000 C   0  0
   10.6138   10.0265    0.0000 C   0  0
    9.8915    9.6128    0.0000 C   0  0
    9.1692   10.0265    0.0000 C   0  0
    8.4470    9.6128    0.0000 C   0  0
    7.7247   10.0265    0.0000 C   0  0
    7.0024    9.6128    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011749

> <Synonyms>
LMGL03011749

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011749

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24432

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0779    7.3816    0.0000 C   0  0
   21.3582    6.9672    0.0000 C   0  0  1  0  0  0
   20.6387    7.3816    0.0000 C   0  0
   19.9190    6.9672    0.0000 O   0  0
   19.1996    7.3816    0.0000 C   0  0
   19.1996    8.2132    0.0000 O   0  0
   20.9423    6.2477    0.0000 O   0  0
   20.2228    5.8318    0.0000 C   0  0
   20.2228    5.0000    0.0000 O   0  0
   19.5033    6.2477    0.0000 C   0  0
   18.4800    6.9672    0.0000 C   0  0
   22.0779    8.2125    0.0000 O   0  0
   22.6654    8.8001    0.0000 C   0  0
   22.6654    9.6310    0.0000 C   0  0
   23.3850    8.3845    0.0000 O   0  0
   18.7783    5.8318    0.0000 C   0  0
   18.0531    6.2477    0.0000 C   0  0
   17.3279    5.8318    0.0000 C   0  0
   16.6027    6.2477    0.0000 C   0  0
   15.8776    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4272    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5265    5.8318    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4503    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.7550    7.3816    0.0000 C   0  0
   17.0298    6.9672    0.0000 C   0  0
   16.3046    7.3816    0.0000 C   0  0
   15.5794    6.9672    0.0000 C   0  0
   14.8543    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4039    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    6.9672    0.0000 C   0  0
   10.5032    7.3816    0.0000 C   0  0
    9.7781    6.9672    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
   21.9408   10.0465    0.0000 C   0  0
   21.2156    9.6311    0.0000 C   0  0
   20.4905   10.0465    0.0000 C   0  0
   19.7653    9.6311    0.0000 C   0  0
   19.0401   10.0465    0.0000 C   0  0
   18.3150   10.0465    0.0000 C   0  0
   17.5898    9.6311    0.0000 C   0  0
   16.8646   10.0465    0.0000 C   0  0
   16.1394   10.0465    0.0000 C   0  0
   15.4143    9.6311    0.0000 C   0  0
   14.6891   10.0465    0.0000 C   0  0
   13.9639   10.0465    0.0000 C   0  0
   13.2388    9.6311    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7884   10.0465    0.0000 C   0  0
   11.0632    9.6311    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129   10.0465    0.0000 C   0  0
    8.8877    9.6311    0.0000 C   0  0
    8.1626   10.0465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011750

> <Synonyms>
LMGL03011750

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011750

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24433

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0777    7.3816    0.0000 C   0  0
   21.3579    6.9672    0.0000 C   0  0  1  0  0  0
   20.6385    7.3816    0.0000 C   0  0
   19.9188    6.9672    0.0000 O   0  0
   19.1994    7.3816    0.0000 C   0  0
   19.1994    8.2132    0.0000 O   0  0
   20.9421    6.2477    0.0000 O   0  0
   20.2226    5.8318    0.0000 C   0  0
   20.2226    5.0000    0.0000 O   0  0
   19.5031    6.2477    0.0000 C   0  0
   18.4799    6.9672    0.0000 C   0  0
   22.0777    8.2125    0.0000 O   0  0
   22.6651    8.8000    0.0000 C   0  0
   22.6651    9.6310    0.0000 C   0  0
   23.3848    8.3845    0.0000 O   0  0
   18.7781    5.8318    0.0000 C   0  0
   18.0529    6.2477    0.0000 C   0  0
   17.3278    5.8318    0.0000 C   0  0
   16.6026    6.2477    0.0000 C   0  0
   15.8774    5.8318    0.0000 C   0  0
   15.1523    6.2477    0.0000 C   0  0
   14.4271    5.8318    0.0000 C   0  0
   13.7019    6.2477    0.0000 C   0  0
   12.9768    5.8318    0.0000 C   0  0
   12.2516    6.2477    0.0000 C   0  0
   11.5265    5.8318    0.0000 C   0  0
   10.8013    6.2477    0.0000 C   0  0
   10.0761    5.8318    0.0000 C   0  0
    9.3510    6.2477    0.0000 C   0  0
    8.6258    5.8318    0.0000 C   0  0
    7.9006    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4503    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   17.7548    7.3816    0.0000 C   0  0
   17.0296    6.9672    0.0000 C   0  0
   16.3045    7.3816    0.0000 C   0  0
   15.5793    6.9672    0.0000 C   0  0
   14.8541    7.3816    0.0000 C   0  0
   14.1290    6.9672    0.0000 C   0  0
   13.4038    7.3816    0.0000 C   0  0
   12.6787    7.3816    0.0000 C   0  0
   11.9535    6.9672    0.0000 C   0  0
   11.2283    7.3816    0.0000 C   0  0
   10.5032    6.9672    0.0000 C   0  0
    9.7780    7.3816    0.0000 C   0  0
    9.0528    6.9672    0.0000 C   0  0
    8.3277    7.3816    0.0000 C   0  0
   21.9406   10.0464    0.0000 C   0  0
   21.2154    9.6311    0.0000 C   0  0
   20.4903   10.0464    0.0000 C   0  0
   19.7651    9.6311    0.0000 C   0  0
   19.0399   10.0464    0.0000 C   0  0
   18.3148   10.0464    0.0000 C   0  0
   17.5896    9.6311    0.0000 C   0  0
   16.8645   10.0464    0.0000 C   0  0
   16.1393   10.0464    0.0000 C   0  0
   15.4141    9.6311    0.0000 C   0  0
   14.6890   10.0464    0.0000 C   0  0
   13.9638   10.0464    0.0000 C   0  0
   13.2386    9.6311    0.0000 C   0  0
   12.5135   10.0464    0.0000 C   0  0
   11.7883   10.0464    0.0000 C   0  0
   11.0632    9.6311    0.0000 C   0  0
   10.3380   10.0464    0.0000 C   0  0
    9.6128   10.0464    0.0000 C   0  0
    8.8877    9.6311    0.0000 C   0  0
    8.1625   10.0464    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011751

> <Synonyms>
LMGL03011751

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011751

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24434

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3212    7.3770    0.0000 C   0  0
   20.6028    6.9634    0.0000 C   0  0  1  0  0  0
   19.8848    7.3770    0.0000 C   0  0
   19.1664    6.9634    0.0000 O   0  0
   18.4484    7.3770    0.0000 C   0  0
   18.4484    8.2070    0.0000 O   0  0
   20.1878    6.2453    0.0000 O   0  0
   19.4696    5.8302    0.0000 C   0  0
   19.4696    5.0000    0.0000 O   0  0
   18.7516    6.2453    0.0000 C   0  0
   17.7303    6.9634    0.0000 C   0  0
   21.3212    8.2063    0.0000 O   0  0
   21.9075    8.7928    0.0000 C   0  0
   21.9075    9.6221    0.0000 C   0  0
   22.6258    8.3780    0.0000 O   0  0
   18.0279    5.8302    0.0000 C   0  0
   17.3041    6.2453    0.0000 C   0  0
   16.5804    5.8302    0.0000 C   0  0
   15.8566    6.2453    0.0000 C   0  0
   15.1328    5.8302    0.0000 C   0  0
   14.4090    6.2453    0.0000 C   0  0
   13.6853    5.8302    0.0000 C   0  0
   12.9615    6.2453    0.0000 C   0  0
   12.2377    5.8302    0.0000 C   0  0
   11.5140    6.2453    0.0000 C   0  0
   10.7902    5.8302    0.0000 C   0  0
   10.0664    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6189    6.2453    0.0000 C   0  0
    7.8951    5.8302    0.0000 C   0  0
    7.1713    6.2453    0.0000 C   0  0
    6.4475    5.8302    0.0000 C   0  0
    5.7238    6.2453    0.0000 C   0  0
    5.0000    5.8302    0.0000 C   0  0
   17.0066    7.3770    0.0000 C   0  0
   16.2828    6.9634    0.0000 C   0  0
   15.5590    7.3770    0.0000 C   0  0
   14.8353    6.9634    0.0000 C   0  0
   14.1115    7.3770    0.0000 C   0  0
   13.3877    6.9634    0.0000 C   0  0
   12.6639    7.3770    0.0000 C   0  0
   11.9402    6.9634    0.0000 C   0  0
   11.2164    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7689    7.3770    0.0000 C   0  0
    9.0451    6.9634    0.0000 C   0  0
    8.3213    7.3770    0.0000 C   0  0
    7.5975    6.9634    0.0000 C   0  0
    6.8738    7.3770    0.0000 C   0  0
   21.1844   10.0368    0.0000 C   0  0
   20.4606    9.6222    0.0000 C   0  0
   19.7368   10.0368    0.0000 C   0  0
   19.0130    9.6222    0.0000 C   0  0
   18.2893   10.0368    0.0000 C   0  0
   17.5655   10.0368    0.0000 C   0  0
   16.8417    9.6222    0.0000 C   0  0
   16.1180   10.0368    0.0000 C   0  0
   15.3942   10.0368    0.0000 C   0  0
   14.6704    9.6222    0.0000 C   0  0
   13.9466   10.0368    0.0000 C   0  0
   13.2229   10.0368    0.0000 C   0  0
   12.4991    9.6222    0.0000 C   0  0
   11.7753   10.0368    0.0000 C   0  0
   11.0515   10.0368    0.0000 C   0  0
   10.3278    9.6222    0.0000 C   0  0
    9.6040   10.0368    0.0000 C   0  0
    8.8802   10.0368    0.0000 C   0  0
    8.1565    9.6222    0.0000 C   0  0
    7.4327   10.0368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011752

> <Synonyms>
LMGL03011752

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011752

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24435

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7865    7.4058    0.0000 C   0  0
   20.0594    6.9872    0.0000 C   0  0  1  0  0  0
   19.3327    7.4058    0.0000 C   0  0
   18.6056    6.9872    0.0000 O   0  0
   17.8789    7.4058    0.0000 C   0  0
   17.8789    8.2459    0.0000 O   0  0
   19.6393    6.2604    0.0000 O   0  0
   18.9125    5.8403    0.0000 C   0  0
   18.9125    5.0000    0.0000 O   0  0
   18.1858    6.2604    0.0000 C   0  0
   17.1520    6.9872    0.0000 C   0  0
   20.7865    8.2452    0.0000 O   0  0
   21.3800    8.8388    0.0000 C   0  0
   21.3800    9.6781    0.0000 C   0  0
   22.1069    8.4190    0.0000 O   0  0
   17.4533    5.8403    0.0000 C   0  0
   16.7208    6.2604    0.0000 C   0  0
   15.9882    5.8403    0.0000 C   0  0
   15.2557    5.8403    0.0000 C   0  0
   14.5231    6.2604    0.0000 C   0  0
   13.7906    5.8403    0.0000 C   0  0
   13.0580    5.8403    0.0000 C   0  0
   12.3255    6.2604    0.0000 C   0  0
   11.5929    5.8403    0.0000 C   0  0
   10.8604    5.8403    0.0000 C   0  0
   10.1278    6.2604    0.0000 C   0  0
    9.3953    5.8403    0.0000 C   0  0
    8.6627    5.8403    0.0000 C   0  0
    7.9302    6.2604    0.0000 C   0  0
    7.1976    5.8403    0.0000 C   0  0
    6.4651    5.8403    0.0000 C   0  0
    5.7325    6.2604    0.0000 C   0  0
    5.0000    5.8403    0.0000 C   0  0
   16.4196    7.4058    0.0000 C   0  0
   15.6871    6.9872    0.0000 C   0  0
   14.9545    7.4058    0.0000 C   0  0
   14.2220    6.9872    0.0000 C   0  0
   13.4894    7.4058    0.0000 C   0  0
   12.7569    6.9872    0.0000 C   0  0
   12.0243    7.4058    0.0000 C   0  0
   11.2918    7.4058    0.0000 C   0  0
   10.5592    6.9872    0.0000 C   0  0
    9.8267    7.4058    0.0000 C   0  0
    9.0941    6.9872    0.0000 C   0  0
    8.3616    7.4058    0.0000 C   0  0
    7.6290    6.9872    0.0000 C   0  0
    6.8965    7.4058    0.0000 C   0  0
    6.1639    6.9872    0.0000 C   0  0
   20.6480   10.0978    0.0000 C   0  0
   19.9155    9.6782    0.0000 C   0  0
   19.1829   10.0978    0.0000 C   0  0
   18.4504    9.6782    0.0000 C   0  0
   17.7178   10.0978    0.0000 C   0  0
   16.9853   10.0978    0.0000 C   0  0
   16.2527    9.6782    0.0000 C   0  0
   15.5202   10.0978    0.0000 C   0  0
   14.7876   10.0978    0.0000 C   0  0
   14.0551    9.6782    0.0000 C   0  0
   13.3226   10.0978    0.0000 C   0  0
   12.5900   10.0978    0.0000 C   0  0
   11.8575    9.6782    0.0000 C   0  0
   11.1249   10.0978    0.0000 C   0  0
   10.3924   10.0978    0.0000 C   0  0
    9.6598    9.6782    0.0000 C   0  0
    8.9273   10.0978    0.0000 C   0  0
    8.1947   10.0978    0.0000 C   0  0
    7.4622    9.6782    0.0000 C   0  0
    6.7296   10.0978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011753

> <Synonyms>
LMGL03011753

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011753

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24436

> <Molecular_Formula>
C62H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7863    7.4058    0.0000 C   0  0
   20.0592    6.9872    0.0000 C   0  0  1  0  0  0
   19.3325    7.4058    0.0000 C   0  0
   18.6055    6.9872    0.0000 O   0  0
   17.8787    7.4058    0.0000 C   0  0
   17.8787    8.2459    0.0000 O   0  0
   19.6392    6.2604    0.0000 O   0  0
   18.9123    5.8403    0.0000 C   0  0
   18.9123    5.0000    0.0000 O   0  0
   18.1856    6.2604    0.0000 C   0  0
   17.1519    6.9872    0.0000 C   0  0
   20.7863    8.2451    0.0000 O   0  0
   21.3797    8.8387    0.0000 C   0  0
   21.3797    9.6781    0.0000 C   0  0
   22.1067    8.4189    0.0000 O   0  0
   17.4531    5.8403    0.0000 C   0  0
   16.7206    6.2604    0.0000 C   0  0
   15.9881    5.8403    0.0000 C   0  0
   15.2555    5.8403    0.0000 C   0  0
   14.5230    6.2604    0.0000 C   0  0
   13.7904    5.8403    0.0000 C   0  0
   13.0579    5.8403    0.0000 C   0  0
   12.3254    6.2604    0.0000 C   0  0
   11.5928    5.8403    0.0000 C   0  0
   10.8603    5.8403    0.0000 C   0  0
   10.1278    6.2604    0.0000 C   0  0
    9.3952    5.8403    0.0000 C   0  0
    8.6627    5.8403    0.0000 C   0  0
    7.9301    6.2604    0.0000 C   0  0
    7.1976    5.8403    0.0000 C   0  0
    6.4651    6.2604    0.0000 C   0  0
    5.7325    5.8403    0.0000 C   0  0
    5.0000    6.2604    0.0000 C   0  0
   16.4194    7.4058    0.0000 C   0  0
   15.6869    6.9872    0.0000 C   0  0
   14.9544    7.4058    0.0000 C   0  0
   14.2218    6.9872    0.0000 C   0  0
   13.4893    7.4058    0.0000 C   0  0
   12.7568    6.9872    0.0000 C   0  0
   12.0242    7.4058    0.0000 C   0  0
   11.2917    7.4058    0.0000 C   0  0
   10.5591    6.9872    0.0000 C   0  0
    9.8266    7.4058    0.0000 C   0  0
    9.0941    7.4058    0.0000 C   0  0
    8.3615    6.9872    0.0000 C   0  0
    7.6290    7.4058    0.0000 C   0  0
    6.8965    6.9872    0.0000 C   0  0
    6.1639    7.4058    0.0000 C   0  0
   20.6478   10.0977    0.0000 C   0  0
   19.9153    9.6782    0.0000 C   0  0
   19.1827   10.0977    0.0000 C   0  0
   18.4502    9.6782    0.0000 C   0  0
   17.7177   10.0977    0.0000 C   0  0
   16.9851   10.0977    0.0000 C   0  0
   16.2526    9.6782    0.0000 C   0  0
   15.5201   10.0977    0.0000 C   0  0
   14.7875   10.0977    0.0000 C   0  0
   14.0550    9.6782    0.0000 C   0  0
   13.3224   10.0977    0.0000 C   0  0
   12.5899   10.0977    0.0000 C   0  0
   11.8574    9.6782    0.0000 C   0  0
   11.1248   10.0977    0.0000 C   0  0
   10.3923   10.0977    0.0000 C   0  0
    9.6598    9.6782    0.0000 C   0  0
    8.9272   10.0977    0.0000 C   0  0
    8.1947   10.0977    0.0000 C   0  0
    7.4621    9.6782    0.0000 C   0  0
    6.7296   10.0977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011754

> <Synonyms>
LMGL03011754

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011754

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24437

> <Molecular_Formula>
C62H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6890    7.3910    0.0000 C   0  0
   19.9665    6.9750    0.0000 C   0  0  1  0  0  0
   19.2442    7.3910    0.0000 C   0  0
   18.5216    6.9750    0.0000 O   0  0
   17.7994    7.3910    0.0000 C   0  0
   17.7994    8.2259    0.0000 O   0  0
   19.5490    6.2526    0.0000 O   0  0
   18.8266    5.8351    0.0000 C   0  0
   18.8266    5.0000    0.0000 O   0  0
   18.1043    6.2526    0.0000 C   0  0
   17.0770    6.9750    0.0000 C   0  0
   20.6890    8.2251    0.0000 O   0  0
   21.2788    8.8151    0.0000 C   0  0
   21.2788    9.6492    0.0000 C   0  0
   22.0013    8.3979    0.0000 O   0  0
   17.3764    5.8351    0.0000 C   0  0
   16.6484    6.2526    0.0000 C   0  0
   15.9204    5.8351    0.0000 C   0  0
   15.1923    6.2526    0.0000 C   0  0
   14.4643    5.8351    0.0000 C   0  0
   13.7363    6.2526    0.0000 C   0  0
   13.0083    6.2526    0.0000 C   0  0
   12.2802    5.8351    0.0000 C   0  0
   11.5522    6.2526    0.0000 C   0  0
   10.8242    6.2526    0.0000 C   0  0
   10.0962    5.8351    0.0000 C   0  0
    9.3681    6.2526    0.0000 C   0  0
    8.6401    6.2526    0.0000 C   0  0
    7.9121    5.8351    0.0000 C   0  0
    7.1841    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3491    7.3910    0.0000 C   0  0
   15.6211    6.9750    0.0000 C   0  0
   14.8930    7.3910    0.0000 C   0  0
   14.1650    6.9750    0.0000 C   0  0
   13.4370    7.3910    0.0000 C   0  0
   12.7090    6.9750    0.0000 C   0  0
   11.9809    7.3910    0.0000 C   0  0
   11.2529    6.9750    0.0000 C   0  0
   10.5249    7.3910    0.0000 C   0  0
    9.7969    6.9750    0.0000 C   0  0
    9.0688    7.3910    0.0000 C   0  0
    8.3408    6.9750    0.0000 C   0  0
    7.6128    7.3910    0.0000 C   0  0
    6.8848    6.9750    0.0000 C   0  0
    6.1567    7.3910    0.0000 C   0  0
    5.4287    6.9750    0.0000 C   0  0
   20.5514   10.0663    0.0000 C   0  0
   19.8234    9.6493    0.0000 C   0  0
   19.0954   10.0663    0.0000 C   0  0
   18.3673    9.6493    0.0000 C   0  0
   17.6393   10.0663    0.0000 C   0  0
   16.9113   10.0663    0.0000 C   0  0
   16.1833    9.6493    0.0000 C   0  0
   15.4552   10.0663    0.0000 C   0  0
   14.7272   10.0663    0.0000 C   0  0
   13.9992    9.6493    0.0000 C   0  0
   13.2712   10.0663    0.0000 C   0  0
   12.5431   10.0663    0.0000 C   0  0
   11.8151    9.6493    0.0000 C   0  0
   11.0871   10.0663    0.0000 C   0  0
   10.3591   10.0663    0.0000 C   0  0
    9.6310    9.6493    0.0000 C   0  0
    8.9030   10.0663    0.0000 C   0  0
    8.1750   10.0663    0.0000 C   0  0
    7.4470    9.6493    0.0000 C   0  0
    6.7189   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011755

> <Synonyms>
LMGL03011755

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011755

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24438

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6888    7.3909    0.0000 C   0  0
   19.9663    6.9749    0.0000 C   0  0  1  0  0  0
   19.2440    7.3909    0.0000 C   0  0
   18.5215    6.9749    0.0000 O   0  0
   17.7992    7.3909    0.0000 C   0  0
   17.7992    8.2258    0.0000 O   0  0
   19.5488    6.2526    0.0000 O   0  0
   18.8264    5.8351    0.0000 C   0  0
   18.8264    5.0000    0.0000 O   0  0
   18.1042    6.2526    0.0000 C   0  0
   17.0769    6.9749    0.0000 C   0  0
   20.6888    8.2251    0.0000 O   0  0
   21.2786    8.8150    0.0000 C   0  0
   21.2786    9.6492    0.0000 C   0  0
   22.0011    8.3978    0.0000 O   0  0
   17.3762    5.8351    0.0000 C   0  0
   16.6482    6.2526    0.0000 C   0  0
   15.9202    5.8351    0.0000 C   0  0
   15.1922    6.2526    0.0000 C   0  0
   14.4642    5.8351    0.0000 C   0  0
   13.7362    6.2526    0.0000 C   0  0
   13.0082    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3489    7.3909    0.0000 C   0  0
   15.6209    6.9749    0.0000 C   0  0
   14.8929    7.3909    0.0000 C   0  0
   14.1649    6.9749    0.0000 C   0  0
   13.4369    7.3909    0.0000 C   0  0
   12.7089    6.9749    0.0000 C   0  0
   11.9809    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    6.9749    0.0000 C   0  0
    8.3408    7.3909    0.0000 C   0  0
    7.6128    6.9749    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5512   10.0663    0.0000 C   0  0
   19.8232    9.6493    0.0000 C   0  0
   19.0952   10.0663    0.0000 C   0  0
   18.3672    9.6493    0.0000 C   0  0
   17.6391   10.0663    0.0000 C   0  0
   16.9111   10.0663    0.0000 C   0  0
   16.1831    9.6493    0.0000 C   0  0
   15.4551   10.0663    0.0000 C   0  0
   14.7271   10.0663    0.0000 C   0  0
   13.9991    9.6493    0.0000 C   0  0
   13.2711   10.0663    0.0000 C   0  0
   12.5430   10.0663    0.0000 C   0  0
   11.8150    9.6493    0.0000 C   0  0
   11.0870   10.0663    0.0000 C   0  0
   10.3590   10.0663    0.0000 C   0  0
    9.6310    9.6493    0.0000 C   0  0
    8.9030   10.0663    0.0000 C   0  0
    8.1750   10.0663    0.0000 C   0  0
    7.4469    9.6493    0.0000 C   0  0
    6.7189   10.0663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011756

> <Synonyms>
LMGL03011756

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011756

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24439

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6886    7.3909    0.0000 C   0  0
   19.9661    6.9749    0.0000 C   0  0  1  0  0  0
   19.2438    7.3909    0.0000 C   0  0
   18.5213    6.9749    0.0000 O   0  0
   17.7990    7.3909    0.0000 C   0  0
   17.7990    8.2258    0.0000 O   0  0
   19.5486    6.2526    0.0000 O   0  0
   18.8262    5.8351    0.0000 C   0  0
   18.8262    5.0000    0.0000 O   0  0
   18.1040    6.2526    0.0000 C   0  0
   17.0767    6.9749    0.0000 C   0  0
   20.6886    8.2251    0.0000 O   0  0
   21.2784    8.8149    0.0000 C   0  0
   21.2784    9.6491    0.0000 C   0  0
   22.0008    8.3978    0.0000 O   0  0
   17.3761    5.8351    0.0000 C   0  0
   16.6481    6.2526    0.0000 C   0  0
   15.9201    5.8351    0.0000 C   0  0
   15.1921    6.2526    0.0000 C   0  0
   14.4641    5.8351    0.0000 C   0  0
   13.7361    6.2526    0.0000 C   0  0
   13.0081    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    5.8351    0.0000 C   0  0
   10.0960    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3488    7.3909    0.0000 C   0  0
   15.6208    6.9749    0.0000 C   0  0
   14.8928    7.3909    0.0000 C   0  0
   14.1648    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    6.9749    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9749    0.0000 C   0  0
   20.5510   10.0662    0.0000 C   0  0
   19.8230    9.6492    0.0000 C   0  0
   19.0950   10.0662    0.0000 C   0  0
   18.3670    9.6492    0.0000 C   0  0
   17.6390   10.0662    0.0000 C   0  0
   16.9110   10.0662    0.0000 C   0  0
   16.1830    9.6492    0.0000 C   0  0
   15.4550   10.0662    0.0000 C   0  0
   14.7270   10.0662    0.0000 C   0  0
   13.9990    9.6492    0.0000 C   0  0
   13.2709   10.0662    0.0000 C   0  0
   12.5429   10.0662    0.0000 C   0  0
   11.8149    9.6492    0.0000 C   0  0
   11.0869   10.0662    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749   10.0662    0.0000 C   0  0
    7.4469    9.6492    0.0000 C   0  0
    6.7189   10.0662    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011757

> <Synonyms>
LMGL03011757

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011757

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24440

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6884    7.3909    0.0000 C   0  0
   19.9659    6.9749    0.0000 C   0  0  1  0  0  0
   19.2436    7.3909    0.0000 C   0  0
   18.5211    6.9749    0.0000 O   0  0
   17.7989    7.3909    0.0000 C   0  0
   17.7989    8.2257    0.0000 O   0  0
   19.5484    6.2526    0.0000 O   0  0
   18.8260    5.8351    0.0000 C   0  0
   18.8260    5.0000    0.0000 O   0  0
   18.1038    6.2526    0.0000 C   0  0
   17.0765    6.9749    0.0000 C   0  0
   20.6884    8.2250    0.0000 O   0  0
   21.2782    8.8149    0.0000 C   0  0
   21.2782    9.6491    0.0000 C   0  0
   22.0006    8.3977    0.0000 O   0  0
   17.3759    5.8351    0.0000 C   0  0
   16.6479    6.2526    0.0000 C   0  0
   15.9199    5.8351    0.0000 C   0  0
   15.1919    6.2526    0.0000 C   0  0
   14.4639    5.8351    0.0000 C   0  0
   13.7359    6.2526    0.0000 C   0  0
   13.0079    5.8351    0.0000 C   0  0
   12.2800    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    6.2526    0.0000 C   0  0
   10.0960    5.8351    0.0000 C   0  0
    9.3680    6.2526    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3486    7.3909    0.0000 C   0  0
   15.6206    6.9749    0.0000 C   0  0
   14.8926    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    6.9749    0.0000 C   0  0
   11.9807    7.3909    0.0000 C   0  0
   11.2527    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5508   10.0661    0.0000 C   0  0
   19.8228    9.6492    0.0000 C   0  0
   19.0948   10.0661    0.0000 C   0  0
   18.3668    9.6492    0.0000 C   0  0
   17.6388   10.0661    0.0000 C   0  0
   16.9108   10.0661    0.0000 C   0  0
   16.1828    9.6492    0.0000 C   0  0
   15.4548   10.0661    0.0000 C   0  0
   14.7268   10.0661    0.0000 C   0  0
   13.9988    9.6492    0.0000 C   0  0
   13.2708   10.0661    0.0000 C   0  0
   12.5428   10.0661    0.0000 C   0  0
   11.8148    9.6492    0.0000 C   0  0
   11.0869   10.0661    0.0000 C   0  0
   10.3589   10.0661    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0661    0.0000 C   0  0
    8.1749   10.0661    0.0000 C   0  0
    7.4469    9.6492    0.0000 C   0  0
    6.7189   10.0661    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011758

> <Synonyms>
LMGL03011758

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011758

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24441

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8954    7.3771    0.0000 C   0  0
   20.1770    6.9635    0.0000 C   0  0  1  0  0  0
   19.4589    7.3771    0.0000 C   0  0
   18.7406    6.9635    0.0000 O   0  0
   18.0225    7.3771    0.0000 C   0  0
   18.0225    8.2071    0.0000 O   0  0
   19.7619    6.2453    0.0000 O   0  0
   19.0438    5.8302    0.0000 C   0  0
   19.0438    5.0000    0.0000 O   0  0
   18.3257    6.2453    0.0000 C   0  0
   17.3044    6.9635    0.0000 C   0  0
   20.8954    8.2064    0.0000 O   0  0
   21.4817    8.7929    0.0000 C   0  0
   21.4817    9.6222    0.0000 C   0  0
   22.2000    8.3781    0.0000 O   0  0
   17.6020    5.8302    0.0000 C   0  0
   16.8782    6.2453    0.0000 C   0  0
   16.1544    5.8302    0.0000 C   0  0
   15.4306    6.2453    0.0000 C   0  0
   14.7068    5.8302    0.0000 C   0  0
   13.9831    6.2453    0.0000 C   0  0
   13.2593    5.8302    0.0000 C   0  0
   12.5355    6.2453    0.0000 C   0  0
   11.8117    5.8302    0.0000 C   0  0
   11.0879    6.2453    0.0000 C   0  0
   10.3641    5.8302    0.0000 C   0  0
    9.6403    6.2453    0.0000 C   0  0
    8.9165    5.8302    0.0000 C   0  0
    8.1927    6.2453    0.0000 C   0  0
    7.4689    5.8302    0.0000 C   0  0
    6.7451    6.2453    0.0000 C   0  0
    6.0213    5.8302    0.0000 C   0  0
   16.5807    7.3771    0.0000 C   0  0
   15.8569    6.9635    0.0000 C   0  0
   15.1331    7.3771    0.0000 C   0  0
   14.4093    6.9635    0.0000 C   0  0
   13.6855    7.3771    0.0000 C   0  0
   12.9617    6.9635    0.0000 C   0  0
   12.2379    7.3771    0.0000 C   0  0
   11.5141    6.9635    0.0000 C   0  0
   10.7903    7.3771    0.0000 C   0  0
   10.0665    6.9635    0.0000 C   0  0
    9.3427    7.3771    0.0000 C   0  0
    8.6190    6.9635    0.0000 C   0  0
    7.8952    7.3771    0.0000 C   0  0
    7.1714    6.9635    0.0000 C   0  0
    6.4476    7.3771    0.0000 C   0  0
    5.7238    6.9635    0.0000 C   0  0
    5.0000    7.3771    0.0000 C   0  0
   20.7586   10.0369    0.0000 C   0  0
   20.0348    9.6223    0.0000 C   0  0
   19.3110   10.0369    0.0000 C   0  0
   18.5872    9.6223    0.0000 C   0  0
   17.8634   10.0369    0.0000 C   0  0
   17.1396   10.0369    0.0000 C   0  0
   16.4158    9.6223    0.0000 C   0  0
   15.6920   10.0369    0.0000 C   0  0
   14.9682   10.0369    0.0000 C   0  0
   14.2444    9.6223    0.0000 C   0  0
   13.5206   10.0369    0.0000 C   0  0
   12.7968   10.0369    0.0000 C   0  0
   12.0731    9.6223    0.0000 C   0  0
   11.3493   10.0369    0.0000 C   0  0
   10.6255   10.0369    0.0000 C   0  0
    9.9017    9.6223    0.0000 C   0  0
    9.1779   10.0369    0.0000 C   0  0
    8.4541   10.0369    0.0000 C   0  0
    7.7303    9.6223    0.0000 C   0  0
    7.0065   10.0369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011759

> <Synonyms>
LMGL03011759

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011759

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24442

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0778    7.3816    0.0000 C   0  0
   21.3581    6.9672    0.0000 C   0  0  1  0  0  0
   20.6387    7.3816    0.0000 C   0  0
   19.9189    6.9672    0.0000 O   0  0
   19.1995    7.3816    0.0000 C   0  0
   19.1995    8.2132    0.0000 O   0  0
   20.9422    6.2477    0.0000 O   0  0
   20.2227    5.8318    0.0000 C   0  0
   20.2227    5.0000    0.0000 O   0  0
   19.5033    6.2477    0.0000 C   0  0
   18.4800    6.9672    0.0000 C   0  0
   22.0778    8.2125    0.0000 O   0  0
   22.6653    8.8001    0.0000 C   0  0
   22.6653    9.6310    0.0000 C   0  0
   23.3849    8.3845    0.0000 O   0  0
   18.7782    5.8318    0.0000 C   0  0
   18.0530    6.2477    0.0000 C   0  0
   17.3279    5.8318    0.0000 C   0  0
   16.6027    6.2477    0.0000 C   0  0
   15.8775    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4272    5.8318    0.0000 C   0  0
   13.7020    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5265    5.8318    0.0000 C   0  0
   10.8013    6.2477    0.0000 C   0  0
   10.0762    5.8318    0.0000 C   0  0
    9.3510    6.2477    0.0000 C   0  0
    8.6258    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4503    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   17.7549    7.3816    0.0000 C   0  0
   17.0297    6.9672    0.0000 C   0  0
   16.3046    7.3816    0.0000 C   0  0
   15.5794    6.9672    0.0000 C   0  0
   14.8542    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4039    7.3816    0.0000 C   0  0
   12.6787    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    6.9672    0.0000 C   0  0
   10.5032    7.3816    0.0000 C   0  0
    9.7781    6.9672    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
   21.9407   10.0465    0.0000 C   0  0
   21.2156    9.6311    0.0000 C   0  0
   20.4904    9.6311    0.0000 C   0  0
   19.7652   10.0465    0.0000 C   0  0
   19.0401    9.6311    0.0000 C   0  0
   18.3149    9.6311    0.0000 C   0  0
   17.5897   10.0465    0.0000 C   0  0
   16.8646    9.6311    0.0000 C   0  0
   16.1394    9.6311    0.0000 C   0  0
   15.4142   10.0465    0.0000 C   0  0
   14.6891    9.6311    0.0000 C   0  0
   13.9639    9.6311    0.0000 C   0  0
   13.2387   10.0465    0.0000 C   0  0
   12.5135    9.6311    0.0000 C   0  0
   11.7884    9.6311    0.0000 C   0  0
   11.0632   10.0465    0.0000 C   0  0
   10.3380    9.6311    0.0000 C   0  0
    9.6129    9.6311    0.0000 C   0  0
    8.8877   10.0465    0.0000 C   0  0
    8.1625    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011760

> <Synonyms>
LMGL03011760

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011760

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24443

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.3880    7.3867    0.0000 C   0  0
   20.6667    6.9715    0.0000 C   0  0  1  0  0  0
   19.9457    7.3867    0.0000 C   0  0
   19.2244    6.9715    0.0000 O   0  0
   18.5035    7.3867    0.0000 C   0  0
   18.5035    8.2201    0.0000 O   0  0
   20.2499    6.2504    0.0000 O   0  0
   19.5289    5.8336    0.0000 C   0  0
   19.5289    5.0000    0.0000 O   0  0
   18.8079    6.2504    0.0000 C   0  0
   17.7824    6.9715    0.0000 C   0  0
   21.3880    8.2194    0.0000 O   0  0
   21.9767    8.8083    0.0000 C   0  0
   21.9767    9.6410    0.0000 C   0  0
   22.6979    8.3918    0.0000 O   0  0
   18.0812    5.8336    0.0000 C   0  0
   17.3545    6.2504    0.0000 C   0  0
   16.6278    5.8336    0.0000 C   0  0
   15.9010    6.2504    0.0000 C   0  0
   15.1743    5.8336    0.0000 C   0  0
   14.4476    6.2504    0.0000 C   0  0
   13.7208    5.8336    0.0000 C   0  0
   12.9941    6.2504    0.0000 C   0  0
   12.2674    5.8336    0.0000 C   0  0
   11.5406    6.2504    0.0000 C   0  0
   10.8139    5.8336    0.0000 C   0  0
   10.0871    6.2504    0.0000 C   0  0
    9.3604    5.8336    0.0000 C   0  0
    8.6337    6.2504    0.0000 C   0  0
    7.9069    5.8336    0.0000 C   0  0
    7.1802    6.2504    0.0000 C   0  0
    6.4535    5.8336    0.0000 C   0  0
    5.7267    6.2504    0.0000 C   0  0
    5.0000    5.8336    0.0000 C   0  0
   17.0557    7.3867    0.0000 C   0  0
   16.3290    6.9715    0.0000 C   0  0
   15.6023    7.3867    0.0000 C   0  0
   14.8755    6.9715    0.0000 C   0  0
   14.1488    7.3867    0.0000 C   0  0
   13.4221    6.9715    0.0000 C   0  0
   12.6953    7.3867    0.0000 C   0  0
   11.9686    7.3867    0.0000 C   0  0
   11.2419    6.9715    0.0000 C   0  0
   10.5151    7.3867    0.0000 C   0  0
    9.7884    6.9715    0.0000 C   0  0
    9.0616    7.3867    0.0000 C   0  0
    8.3349    6.9715    0.0000 C   0  0
    7.6082    7.3867    0.0000 C   0  0
   21.2506   10.0574    0.0000 C   0  0
   20.5239    9.6411    0.0000 C   0  0
   19.7971    9.6411    0.0000 C   0  0
   19.0704   10.0574    0.0000 C   0  0
   18.3437    9.6411    0.0000 C   0  0
   17.6169    9.6411    0.0000 C   0  0
   16.8902   10.0574    0.0000 C   0  0
   16.1635    9.6411    0.0000 C   0  0
   15.4367    9.6411    0.0000 C   0  0
   14.7100   10.0574    0.0000 C   0  0
   13.9833    9.6411    0.0000 C   0  0
   13.2565    9.6411    0.0000 C   0  0
   12.5298   10.0574    0.0000 C   0  0
   11.8031    9.6411    0.0000 C   0  0
   11.0763    9.6411    0.0000 C   0  0
   10.3496   10.0574    0.0000 C   0  0
    9.6228    9.6411    0.0000 C   0  0
    8.8961    9.6411    0.0000 C   0  0
    8.1694   10.0574    0.0000 C   0  0
    7.4426    9.6411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011761

> <Synonyms>
LMGL03011761

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011761

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24444

> <Molecular_Formula>
C62H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7866    7.4058    0.0000 C   0  0
   20.0596    6.9873    0.0000 C   0  0  1  0  0  0
   19.3328    7.4058    0.0000 C   0  0
   18.6058    6.9873    0.0000 O   0  0
   17.8790    7.4058    0.0000 C   0  0
   17.8790    8.2459    0.0000 O   0  0
   19.6395    6.2604    0.0000 O   0  0
   18.9126    5.8403    0.0000 C   0  0
   18.9126    5.0000    0.0000 O   0  0
   18.1859    6.2604    0.0000 C   0  0
   17.1522    6.9873    0.0000 C   0  0
   20.7866    8.2452    0.0000 O   0  0
   21.3801    8.8388    0.0000 C   0  0
   21.3801    9.6782    0.0000 C   0  0
   22.1071    8.4190    0.0000 O   0  0
   17.4534    5.8403    0.0000 C   0  0
   16.7209    6.2604    0.0000 C   0  0
   15.9883    5.8403    0.0000 C   0  0
   15.2558    5.8403    0.0000 C   0  0
   14.5232    6.2604    0.0000 C   0  0
   13.7906    5.8403    0.0000 C   0  0
   13.0581    5.8403    0.0000 C   0  0
   12.3255    6.2604    0.0000 C   0  0
   11.5930    5.8403    0.0000 C   0  0
   10.8604    5.8403    0.0000 C   0  0
   10.1279    6.2604    0.0000 C   0  0
    9.3953    5.8403    0.0000 C   0  0
    8.6628    5.8403    0.0000 C   0  0
    7.9302    6.2604    0.0000 C   0  0
    7.1977    5.8403    0.0000 C   0  0
    6.4651    5.8403    0.0000 C   0  0
    5.7326    6.2604    0.0000 C   0  0
    5.0000    5.8403    0.0000 C   0  0
   16.4197    7.4058    0.0000 C   0  0
   15.6871    6.9873    0.0000 C   0  0
   14.9546    7.4058    0.0000 C   0  0
   14.2220    6.9873    0.0000 C   0  0
   13.4895    7.4058    0.0000 C   0  0
   12.7569    6.9873    0.0000 C   0  0
   12.0244    7.4058    0.0000 C   0  0
   11.2918    6.9873    0.0000 C   0  0
   10.5593    7.4058    0.0000 C   0  0
    9.8267    6.9873    0.0000 C   0  0
    9.0942    7.4058    0.0000 C   0  0
    8.3616    6.9873    0.0000 C   0  0
    7.6291    7.4058    0.0000 C   0  0
    6.8965    6.9873    0.0000 C   0  0
    6.1639    7.4058    0.0000 C   0  0
   20.6482   10.0979    0.0000 C   0  0
   19.9156    9.6783    0.0000 C   0  0
   19.1831    9.6783    0.0000 C   0  0
   18.4505   10.0979    0.0000 C   0  0
   17.7180    9.6783    0.0000 C   0  0
   16.9854    9.6783    0.0000 C   0  0
   16.2528   10.0979    0.0000 C   0  0
   15.5203    9.6783    0.0000 C   0  0
   14.7877    9.6783    0.0000 C   0  0
   14.0552   10.0979    0.0000 C   0  0
   13.3226    9.6783    0.0000 C   0  0
   12.5901    9.6783    0.0000 C   0  0
   11.8575   10.0979    0.0000 C   0  0
   11.1250    9.6783    0.0000 C   0  0
   10.3924    9.6783    0.0000 C   0  0
    9.6599   10.0979    0.0000 C   0  0
    8.9273    9.6783    0.0000 C   0  0
    8.1947    9.6783    0.0000 C   0  0
    7.4622   10.0979    0.0000 C   0  0
    6.7296    9.6783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011762

> <Synonyms>
LMGL03011762

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011762

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24445

> <Molecular_Formula>
C62H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7864    7.4058    0.0000 C   0  0
   20.0594    6.9872    0.0000 C   0  0  1  0  0  0
   19.3326    7.4058    0.0000 C   0  0
   18.6056    6.9872    0.0000 O   0  0
   17.8788    7.4058    0.0000 C   0  0
   17.8788    8.2459    0.0000 O   0  0
   19.6393    6.2604    0.0000 O   0  0
   18.9124    5.8403    0.0000 C   0  0
   18.9124    5.0000    0.0000 O   0  0
   18.1857    6.2604    0.0000 C   0  0
   17.1520    6.9872    0.0000 C   0  0
   20.7864    8.2452    0.0000 O   0  0
   21.3799    8.8387    0.0000 C   0  0
   21.3799    9.6781    0.0000 C   0  0
   22.1068    8.4189    0.0000 O   0  0
   17.4532    5.8403    0.0000 C   0  0
   16.7207    6.2604    0.0000 C   0  0
   15.9882    5.8403    0.0000 C   0  0
   15.2556    5.8403    0.0000 C   0  0
   14.5231    6.2604    0.0000 C   0  0
   13.7905    5.8403    0.0000 C   0  0
   13.0580    5.8403    0.0000 C   0  0
   12.3254    6.2604    0.0000 C   0  0
   11.5929    5.8403    0.0000 C   0  0
   10.8604    5.8403    0.0000 C   0  0
   10.1278    6.2604    0.0000 C   0  0
    9.3953    5.8403    0.0000 C   0  0
    8.6627    5.8403    0.0000 C   0  0
    7.9302    6.2604    0.0000 C   0  0
    7.1976    5.8403    0.0000 C   0  0
    6.4651    6.2604    0.0000 C   0  0
    5.7325    5.8403    0.0000 C   0  0
    5.0000    6.2604    0.0000 C   0  0
   16.4195    7.4058    0.0000 C   0  0
   15.6870    6.9872    0.0000 C   0  0
   14.9545    7.4058    0.0000 C   0  0
   14.2219    6.9872    0.0000 C   0  0
   13.4894    7.4058    0.0000 C   0  0
   12.7568    6.9872    0.0000 C   0  0
   12.0243    7.4058    0.0000 C   0  0
   11.2917    7.4058    0.0000 C   0  0
   10.5592    6.9872    0.0000 C   0  0
    9.8267    7.4058    0.0000 C   0  0
    9.0941    6.9872    0.0000 C   0  0
    8.3616    7.4058    0.0000 C   0  0
    7.6290    6.9872    0.0000 C   0  0
    6.8965    7.4058    0.0000 C   0  0
    6.1639    6.9872    0.0000 C   0  0
   20.6480   10.0978    0.0000 C   0  0
   19.9154    9.6782    0.0000 C   0  0
   19.1829    9.6782    0.0000 C   0  0
   18.4503   10.0978    0.0000 C   0  0
   17.7178    9.6782    0.0000 C   0  0
   16.9852    9.6782    0.0000 C   0  0
   16.2527   10.0978    0.0000 C   0  0
   15.5201    9.6782    0.0000 C   0  0
   14.7876    9.6782    0.0000 C   0  0
   14.0551   10.0978    0.0000 C   0  0
   13.3225    9.6782    0.0000 C   0  0
   12.5900    9.6782    0.0000 C   0  0
   11.8574   10.0978    0.0000 C   0  0
   11.1249    9.6782    0.0000 C   0  0
   10.3923    9.6782    0.0000 C   0  0
    9.6598   10.0978    0.0000 C   0  0
    8.9272    9.6782    0.0000 C   0  0
    8.1947    9.6782    0.0000 C   0  0
    7.4622   10.0978    0.0000 C   0  0
    6.7296    9.6782    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011763

> <Synonyms>
LMGL03011763

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011763

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24446

> <Molecular_Formula>
C62H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.73634

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.7862    7.4058    0.0000 C   0  0
   20.0592    6.9872    0.0000 C   0  0  1  0  0  0
   19.3324    7.4058    0.0000 C   0  0
   18.6054    6.9872    0.0000 O   0  0
   17.8787    7.4058    0.0000 C   0  0
   17.8787    8.2458    0.0000 O   0  0
   19.6391    6.2604    0.0000 O   0  0
   18.9122    5.8403    0.0000 C   0  0
   18.9122    5.0000    0.0000 O   0  0
   18.1855    6.2604    0.0000 C   0  0
   17.1518    6.9872    0.0000 C   0  0
   20.7862    8.2451    0.0000 O   0  0
   21.3797    8.8387    0.0000 C   0  0
   21.3797    9.6780    0.0000 C   0  0
   22.1066    8.4189    0.0000 O   0  0
   17.4531    5.8403    0.0000 C   0  0
   16.7205    6.2604    0.0000 C   0  0
   15.9880    5.8403    0.0000 C   0  0
   15.2555    6.2604    0.0000 C   0  0
   14.5229    5.8403    0.0000 C   0  0
   13.7904    6.2604    0.0000 C   0  0
   13.0579    6.2604    0.0000 C   0  0
   12.3253    5.8403    0.0000 C   0  0
   11.5928    6.2604    0.0000 C   0  0
   10.8603    6.2604    0.0000 C   0  0
   10.1277    5.8403    0.0000 C   0  0
    9.3952    6.2604    0.0000 C   0  0
    8.6627    6.2604    0.0000 C   0  0
    7.9301    5.8403    0.0000 C   0  0
    7.1976    6.2604    0.0000 C   0  0
    6.4651    5.8403    0.0000 C   0  0
    5.7325    6.2604    0.0000 C   0  0
    5.0000    5.8403    0.0000 C   0  0
   16.4194    7.4058    0.0000 C   0  0
   15.6869    6.9872    0.0000 C   0  0
   14.9543    7.4058    0.0000 C   0  0
   14.2218    6.9872    0.0000 C   0  0
   13.4893    7.4058    0.0000 C   0  0
   12.7567    6.9872    0.0000 C   0  0
   12.0242    7.4058    0.0000 C   0  0
   11.2917    7.4058    0.0000 C   0  0
   10.5591    6.9872    0.0000 C   0  0
    9.8266    7.4058    0.0000 C   0  0
    9.0941    7.4058    0.0000 C   0  0
    8.3615    6.9872    0.0000 C   0  0
    7.6290    7.4058    0.0000 C   0  0
    6.8964    6.9872    0.0000 C   0  0
    6.1639    7.4058    0.0000 C   0  0
   20.6477   10.0977    0.0000 C   0  0
   19.9152    9.6781    0.0000 C   0  0
   19.1827    9.6781    0.0000 C   0  0
   18.4501   10.0977    0.0000 C   0  0
   17.7176    9.6781    0.0000 C   0  0
   16.9851    9.6781    0.0000 C   0  0
   16.2525   10.0977    0.0000 C   0  0
   15.5200    9.6781    0.0000 C   0  0
   14.7875    9.6781    0.0000 C   0  0
   14.0549   10.0977    0.0000 C   0  0
   13.3224    9.6781    0.0000 C   0  0
   12.5899    9.6781    0.0000 C   0  0
   11.8573   10.0977    0.0000 C   0  0
   11.1248    9.6781    0.0000 C   0  0
   10.3923    9.6781    0.0000 C   0  0
    9.6597   10.0977    0.0000 C   0  0
    8.9272    9.6781    0.0000 C   0  0
    8.1947    9.6781    0.0000 C   0  0
    7.4621   10.0977    0.0000 C   0  0
    6.7296    9.6781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011764

> <Synonyms>
LMGL03011764

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011764

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24447

> <Molecular_Formula>
C62H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6890    7.3909    0.0000 C   0  0
   19.9664    6.9750    0.0000 C   0  0  1  0  0  0
   19.2441    7.3909    0.0000 C   0  0
   18.5216    6.9750    0.0000 O   0  0
   17.7993    7.3909    0.0000 C   0  0
   17.7993    8.2258    0.0000 O   0  0
   19.5489    6.2526    0.0000 O   0  0
   18.8265    5.8351    0.0000 C   0  0
   18.8265    5.0000    0.0000 O   0  0
   18.1043    6.2526    0.0000 C   0  0
   17.0770    6.9750    0.0000 C   0  0
   20.6890    8.2251    0.0000 O   0  0
   21.2788    8.8150    0.0000 C   0  0
   21.2788    9.6492    0.0000 C   0  0
   22.0012    8.3978    0.0000 O   0  0
   17.3764    5.8351    0.0000 C   0  0
   16.6483    6.2526    0.0000 C   0  0
   15.9203    5.8351    0.0000 C   0  0
   15.1923    6.2526    0.0000 C   0  0
   14.4643    5.8351    0.0000 C   0  0
   13.7363    6.2526    0.0000 C   0  0
   13.0082    5.8351    0.0000 C   0  0
   12.2802    6.2526    0.0000 C   0  0
   11.5522    5.8351    0.0000 C   0  0
   10.8242    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3490    7.3909    0.0000 C   0  0
   15.6210    6.9750    0.0000 C   0  0
   14.8930    7.3909    0.0000 C   0  0
   14.1650    6.9750    0.0000 C   0  0
   13.4370    7.3909    0.0000 C   0  0
   12.7089    6.9750    0.0000 C   0  0
   11.9809    7.3909    0.0000 C   0  0
   11.2529    6.9750    0.0000 C   0  0
   10.5249    7.3909    0.0000 C   0  0
    9.7968    6.9750    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3408    6.9750    0.0000 C   0  0
    7.6128    7.3909    0.0000 C   0  0
    6.8848    6.9750    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9750    0.0000 C   0  0
   20.5513   10.0663    0.0000 C   0  0
   19.8233    9.6493    0.0000 C   0  0
   19.0953    9.6493    0.0000 C   0  0
   18.3673   10.0663    0.0000 C   0  0
   17.6393    9.6493    0.0000 C   0  0
   16.9112    9.6493    0.0000 C   0  0
   16.1832   10.0663    0.0000 C   0  0
   15.4552    9.6493    0.0000 C   0  0
   14.7272    9.6493    0.0000 C   0  0
   13.9991   10.0663    0.0000 C   0  0
   13.2711    9.6493    0.0000 C   0  0
   12.5431    9.6493    0.0000 C   0  0
   11.8151   10.0663    0.0000 C   0  0
   11.0871    9.6493    0.0000 C   0  0
   10.3590    9.6493    0.0000 C   0  0
    9.6310   10.0663    0.0000 C   0  0
    8.9030    9.6493    0.0000 C   0  0
    8.1750    9.6493    0.0000 C   0  0
    7.4470   10.0663    0.0000 C   0  0
    6.7189    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011765

> <Synonyms>
LMGL03011765

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011765

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24448

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6887    7.3909    0.0000 C   0  0
   19.9662    6.9749    0.0000 C   0  0  1  0  0  0
   19.2439    7.3909    0.0000 C   0  0
   18.5214    6.9749    0.0000 O   0  0
   17.7991    7.3909    0.0000 C   0  0
   17.7991    8.2258    0.0000 O   0  0
   19.5487    6.2526    0.0000 O   0  0
   18.8264    5.8351    0.0000 C   0  0
   18.8264    5.0000    0.0000 O   0  0
   18.1041    6.2526    0.0000 C   0  0
   17.0768    6.9749    0.0000 C   0  0
   20.6887    8.2251    0.0000 O   0  0
   21.2785    8.8150    0.0000 C   0  0
   21.2785    9.6492    0.0000 C   0  0
   22.0010    8.3978    0.0000 O   0  0
   17.3762    5.8351    0.0000 C   0  0
   16.6482    6.2526    0.0000 C   0  0
   15.9202    5.8351    0.0000 C   0  0
   15.1922    6.2526    0.0000 C   0  0
   14.4641    5.8351    0.0000 C   0  0
   13.7361    6.2526    0.0000 C   0  0
   13.0081    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3489    7.3909    0.0000 C   0  0
   15.6209    6.9749    0.0000 C   0  0
   14.8929    7.3909    0.0000 C   0  0
   14.1649    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    6.9749    0.0000 C   0  0
    8.3408    7.3909    0.0000 C   0  0
    7.6128    6.9749    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5511   10.0663    0.0000 C   0  0
   19.8231    9.6493    0.0000 C   0  0
   19.0951    9.6493    0.0000 C   0  0
   18.3671   10.0663    0.0000 C   0  0
   17.6391    9.6493    0.0000 C   0  0
   16.9111    9.6493    0.0000 C   0  0
   16.1831   10.0663    0.0000 C   0  0
   15.4551    9.6493    0.0000 C   0  0
   14.7270    9.6493    0.0000 C   0  0
   13.9990   10.0663    0.0000 C   0  0
   13.2710    9.6493    0.0000 C   0  0
   12.5430    9.6493    0.0000 C   0  0
   11.8150   10.0663    0.0000 C   0  0
   11.0870    9.6493    0.0000 C   0  0
   10.3590    9.6493    0.0000 C   0  0
    9.6310   10.0663    0.0000 C   0  0
    8.9030    9.6493    0.0000 C   0  0
    8.1749    9.6493    0.0000 C   0  0
    7.4469   10.0663    0.0000 C   0  0
    6.7189    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011766

> <Synonyms>
LMGL03011766

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011766

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24449

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6885    7.3909    0.0000 C   0  0
   19.9660    6.9749    0.0000 C   0  0  1  0  0  0
   19.2438    7.3909    0.0000 C   0  0
   18.5212    6.9749    0.0000 O   0  0
   17.7990    7.3909    0.0000 C   0  0
   17.7990    8.2258    0.0000 O   0  0
   19.5485    6.2526    0.0000 O   0  0
   18.8262    5.8351    0.0000 C   0  0
   18.8262    5.0000    0.0000 O   0  0
   18.1039    6.2526    0.0000 C   0  0
   17.0766    6.9749    0.0000 C   0  0
   20.6885    8.2250    0.0000 O   0  0
   21.2783    8.8149    0.0000 C   0  0
   21.2783    9.6491    0.0000 C   0  0
   22.0008    8.3977    0.0000 O   0  0
   17.3760    5.8351    0.0000 C   0  0
   16.6480    6.2526    0.0000 C   0  0
   15.9200    5.8351    0.0000 C   0  0
   15.1920    6.2526    0.0000 C   0  0
   14.4640    5.8351    0.0000 C   0  0
   13.7360    6.2526    0.0000 C   0  0
   13.0080    5.8351    0.0000 C   0  0
   12.2800    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    6.2526    0.0000 C   0  0
   10.0960    5.8351    0.0000 C   0  0
    9.3680    6.2526    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3487    7.3909    0.0000 C   0  0
   15.6207    6.9749    0.0000 C   0  0
   14.8927    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    6.9749    0.0000 C   0  0
   11.9807    7.3909    0.0000 C   0  0
   11.2527    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    6.9749    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9749    0.0000 C   0  0
   20.5509   10.0662    0.0000 C   0  0
   19.8229    9.6492    0.0000 C   0  0
   19.0949    9.6492    0.0000 C   0  0
   18.3669   10.0662    0.0000 C   0  0
   17.6389    9.6492    0.0000 C   0  0
   16.9109    9.6492    0.0000 C   0  0
   16.1829   10.0662    0.0000 C   0  0
   15.4549    9.6492    0.0000 C   0  0
   14.7269    9.6492    0.0000 C   0  0
   13.9989   10.0662    0.0000 C   0  0
   13.2709    9.6492    0.0000 C   0  0
   12.5429    9.6492    0.0000 C   0  0
   11.8149   10.0662    0.0000 C   0  0
   11.0869    9.6492    0.0000 C   0  0
   10.3589    9.6492    0.0000 C   0  0
    9.6309   10.0662    0.0000 C   0  0
    8.9029    9.6492    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
    7.4469   10.0662    0.0000 C   0  0
    6.7189    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011767

> <Synonyms>
LMGL03011767

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011767

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24450

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2938    7.3962    0.0000 C   0  0
   19.5697    6.9793    0.0000 C   0  0  1  0  0  0
   18.8458    7.3962    0.0000 C   0  0
   18.1217    6.9793    0.0000 O   0  0
   17.3978    7.3962    0.0000 C   0  0
   17.3978    8.2329    0.0000 O   0  0
   19.1512    6.2554    0.0000 O   0  0
   18.4273    5.8369    0.0000 C   0  0
   18.4273    5.0000    0.0000 O   0  0
   17.7035    6.2554    0.0000 C   0  0
   16.6739    6.9793    0.0000 C   0  0
   20.2938    8.2322    0.0000 O   0  0
   20.8849    8.8234    0.0000 C   0  0
   20.8849    9.6595    0.0000 C   0  0
   21.6090    8.4053    0.0000 O   0  0
   16.9739    5.8369    0.0000 C   0  0
   16.2443    6.2554    0.0000 C   0  0
   15.5147    5.8369    0.0000 C   0  0
   14.7851    6.2554    0.0000 C   0  0
   14.0554    5.8369    0.0000 C   0  0
   13.3258    6.2554    0.0000 C   0  0
   12.5962    5.8369    0.0000 C   0  0
   11.8666    6.2554    0.0000 C   0  0
   11.1369    5.8369    0.0000 C   0  0
   10.4073    6.2554    0.0000 C   0  0
    9.6777    5.8369    0.0000 C   0  0
    8.9481    6.2554    0.0000 C   0  0
    8.2184    5.8369    0.0000 C   0  0
    7.4888    6.2554    0.0000 C   0  0
    6.7592    5.8369    0.0000 C   0  0
    6.0296    6.2554    0.0000 C   0  0
    5.3000    5.8369    0.0000 C   0  0
   15.9444    7.3962    0.0000 C   0  0
   15.2147    6.9793    0.0000 C   0  0
   14.4851    7.3962    0.0000 C   0  0
   13.7555    6.9793    0.0000 C   0  0
   13.0259    7.3962    0.0000 C   0  0
   12.2962    6.9793    0.0000 C   0  0
   11.5666    7.3962    0.0000 C   0  0
   10.8370    7.3962    0.0000 C   0  0
   10.1074    6.9793    0.0000 C   0  0
    9.3777    7.3962    0.0000 C   0  0
    8.6481    7.3962    0.0000 C   0  0
    7.9185    6.9793    0.0000 C   0  0
    7.1889    7.3962    0.0000 C   0  0
    6.4592    7.3962    0.0000 C   0  0
    5.7296    6.9793    0.0000 C   0  0
    5.0000    7.3962    0.0000 C   0  0
   20.1559   10.0775    0.0000 C   0  0
   19.4263    9.6596    0.0000 C   0  0
   18.6967    9.6596    0.0000 C   0  0
   17.9670   10.0775    0.0000 C   0  0
   17.2374    9.6596    0.0000 C   0  0
   16.5078    9.6596    0.0000 C   0  0
   15.7782   10.0775    0.0000 C   0  0
   15.0485    9.6596    0.0000 C   0  0
   14.3189    9.6596    0.0000 C   0  0
   13.5893   10.0775    0.0000 C   0  0
   12.8597    9.6596    0.0000 C   0  0
   12.1300    9.6596    0.0000 C   0  0
   11.4004   10.0775    0.0000 C   0  0
   10.6708    9.6596    0.0000 C   0  0
    9.9412    9.6596    0.0000 C   0  0
    9.2115   10.0775    0.0000 C   0  0
    8.4819    9.6596    0.0000 C   0  0
    7.7523    9.6596    0.0000 C   0  0
    7.0227   10.0775    0.0000 C   0  0
    6.2931    9.6596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011768

> <Synonyms>
LMGL03011768

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011768

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24451

> <Molecular_Formula>
C62H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8146    7.4050    0.0000 C   0  0
   21.0878    6.9866    0.0000 C   0  0  1  0  0  0
   20.3613    7.4050    0.0000 C   0  0
   19.6345    6.9866    0.0000 O   0  0
   18.9080    7.4050    0.0000 C   0  0
   18.9080    8.2448    0.0000 O   0  0
   20.6678    6.2600    0.0000 O   0  0
   19.9412    5.8400    0.0000 C   0  0
   19.9412    5.0000    0.0000 O   0  0
   19.2147    6.2600    0.0000 C   0  0
   18.1814    6.9866    0.0000 C   0  0
   21.8146    8.2441    0.0000 O   0  0
   22.4079    8.8375    0.0000 C   0  0
   22.4079    9.6766    0.0000 C   0  0
   23.1346    8.4178    0.0000 O   0  0
   18.4825    5.8400    0.0000 C   0  0
   17.7502    6.2600    0.0000 C   0  0
   17.0179    5.8400    0.0000 C   0  0
   16.2856    5.8400    0.0000 C   0  0
   15.5533    6.2600    0.0000 C   0  0
   14.8210    5.8400    0.0000 C   0  0
   14.0887    5.8400    0.0000 C   0  0
   13.3564    6.2600    0.0000 C   0  0
   12.6241    5.8400    0.0000 C   0  0
   11.8918    5.8400    0.0000 C   0  0
   11.1595    6.2600    0.0000 C   0  0
   10.4272    5.8400    0.0000 C   0  0
    9.6949    5.8400    0.0000 C   0  0
    8.9626    6.2600    0.0000 C   0  0
    8.2303    5.8400    0.0000 C   0  0
    7.4980    6.2600    0.0000 C   0  0
    6.7657    5.8400    0.0000 C   0  0
    6.0334    6.2600    0.0000 C   0  0
   17.4492    7.4050    0.0000 C   0  0
   16.7169    6.9866    0.0000 C   0  0
   15.9846    7.4050    0.0000 C   0  0
   15.2523    6.9866    0.0000 C   0  0
   14.5199    7.4050    0.0000 C   0  0
   13.7876    6.9866    0.0000 C   0  0
   13.0553    6.9866    0.0000 C   0  0
   12.3230    7.4050    0.0000 C   0  0
   11.5907    6.9866    0.0000 C   0  0
   10.8584    6.9866    0.0000 C   0  0
   10.1261    7.4050    0.0000 C   0  0
    9.3938    6.9866    0.0000 C   0  0
    8.6615    6.9866    0.0000 C   0  0
    7.9292    7.4050    0.0000 C   0  0
    7.1969    6.9866    0.0000 C   0  0
    6.4646    7.4050    0.0000 C   0  0
    5.7323    6.9866    0.0000 C   0  0
    5.0000    7.4050    0.0000 C   0  0
   21.6762   10.0961    0.0000 C   0  0
   20.9439    9.6767    0.0000 C   0  0
   20.2116   10.0961    0.0000 C   0  0
   19.4793   10.0961    0.0000 C   0  0
   18.7470    9.6767    0.0000 C   0  0
   18.0147   10.0961    0.0000 C   0  0
   17.2824   10.0961    0.0000 C   0  0
   16.5501    9.6767    0.0000 C   0  0
   15.8178   10.0961    0.0000 C   0  0
   15.0854   10.0961    0.0000 C   0  0
   14.3531    9.6767    0.0000 C   0  0
   13.6208   10.0961    0.0000 C   0  0
   12.8885   10.0961    0.0000 C   0  0
   12.1562    9.6767    0.0000 C   0  0
   11.4239   10.0961    0.0000 C   0  0
   10.6916    9.6767    0.0000 C   0  0
    9.9593   10.0961    0.0000 C   0  0
    9.2270    9.6767    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011769

> <Synonyms>
LMGL03011769

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011769

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24452

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8150    7.4051    0.0000 C   0  0
   21.0882    6.9866    0.0000 C   0  0  1  0  0  0
   20.3616    7.4051    0.0000 C   0  0
   19.6348    6.9866    0.0000 O   0  0
   18.9083    7.4051    0.0000 C   0  0
   18.9083    8.2449    0.0000 O   0  0
   20.6682    6.2600    0.0000 O   0  0
   19.9416    5.8400    0.0000 C   0  0
   19.9416    5.0000    0.0000 O   0  0
   19.2150    6.2600    0.0000 C   0  0
   18.1817    6.9866    0.0000 C   0  0
   21.8150    8.2442    0.0000 O   0  0
   22.4083    8.8376    0.0000 C   0  0
   22.4083    9.6767    0.0000 C   0  0
   23.1350    8.4179    0.0000 O   0  0
   18.4828    5.8400    0.0000 C   0  0
   17.7505    6.2600    0.0000 C   0  0
   17.0182    5.8400    0.0000 C   0  0
   16.2859    5.8400    0.0000 C   0  0
   15.5535    6.2600    0.0000 C   0  0
   14.8212    5.8400    0.0000 C   0  0
   14.0889    5.8400    0.0000 C   0  0
   13.3566    6.2600    0.0000 C   0  0
   12.6243    5.8400    0.0000 C   0  0
   11.8919    5.8400    0.0000 C   0  0
   11.1596    6.2600    0.0000 C   0  0
   10.4273    5.8400    0.0000 C   0  0
    9.6950    5.8400    0.0000 C   0  0
    8.9627    6.2600    0.0000 C   0  0
    8.2303    5.8400    0.0000 C   0  0
    7.4980    5.8400    0.0000 C   0  0
    6.7657    6.2600    0.0000 C   0  0
    6.0334    5.8400    0.0000 C   0  0
   17.4494    7.4051    0.0000 C   0  0
   16.7171    6.9866    0.0000 C   0  0
   15.9848    7.4051    0.0000 C   0  0
   15.2525    6.9866    0.0000 C   0  0
   14.5202    7.4051    0.0000 C   0  0
   13.7878    6.9866    0.0000 C   0  0
   13.0555    7.4051    0.0000 C   0  0
   12.3232    6.9866    0.0000 C   0  0
   11.5909    7.4051    0.0000 C   0  0
   10.8586    7.4051    0.0000 C   0  0
   10.1262    6.9866    0.0000 C   0  0
    9.3939    7.4051    0.0000 C   0  0
    8.6616    6.9866    0.0000 C   0  0
    7.9293    7.4051    0.0000 C   0  0
    7.1970    6.9866    0.0000 C   0  0
    6.4646    7.4051    0.0000 C   0  0
    5.7323    6.9866    0.0000 C   0  0
    5.0000    7.4051    0.0000 C   0  0
   21.6766   10.0962    0.0000 C   0  0
   20.9442    9.6768    0.0000 C   0  0
   20.2119   10.0962    0.0000 C   0  0
   19.4796   10.0962    0.0000 C   0  0
   18.7473    9.6768    0.0000 C   0  0
   18.0150   10.0962    0.0000 C   0  0
   17.2826   10.0962    0.0000 C   0  0
   16.5503    9.6768    0.0000 C   0  0
   15.8180   10.0962    0.0000 C   0  0
   15.0857   10.0962    0.0000 C   0  0
   14.3534    9.6768    0.0000 C   0  0
   13.6210   10.0962    0.0000 C   0  0
   12.8887   10.0962    0.0000 C   0  0
   12.1564    9.6768    0.0000 C   0  0
   11.4241   10.0962    0.0000 C   0  0
   10.6918   10.0962    0.0000 C   0  0
    9.9594    9.6768    0.0000 C   0  0
    9.2271   10.0962    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011770

> <Synonyms>
LMGL03011770

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011770

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24453

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8148    7.4050    0.0000 C   0  0
   21.0879    6.9866    0.0000 C   0  0  1  0  0  0
   20.3614    7.4050    0.0000 C   0  0
   19.6346    6.9866    0.0000 O   0  0
   18.9081    7.4050    0.0000 C   0  0
   18.9081    8.2448    0.0000 O   0  0
   20.6680    6.2600    0.0000 O   0  0
   19.9414    5.8400    0.0000 C   0  0
   19.9414    5.0000    0.0000 O   0  0
   19.2149    6.2600    0.0000 C   0  0
   18.1815    6.9866    0.0000 C   0  0
   21.8148    8.2441    0.0000 O   0  0
   22.4080    8.8375    0.0000 C   0  0
   22.4080    9.6766    0.0000 C   0  0
   23.1347    8.4179    0.0000 O   0  0
   18.4826    5.8400    0.0000 C   0  0
   17.7503    6.2600    0.0000 C   0  0
   17.0180    5.8400    0.0000 C   0  0
   16.2857    5.8400    0.0000 C   0  0
   15.5534    6.2600    0.0000 C   0  0
   14.8211    5.8400    0.0000 C   0  0
   14.0888    5.8400    0.0000 C   0  0
   13.3565    6.2600    0.0000 C   0  0
   12.6242    5.8400    0.0000 C   0  0
   11.8919    5.8400    0.0000 C   0  0
   11.1595    6.2600    0.0000 C   0  0
   10.4272    5.8400    0.0000 C   0  0
    9.6949    5.8400    0.0000 C   0  0
    8.9626    6.2600    0.0000 C   0  0
    8.2303    5.8400    0.0000 C   0  0
    7.4980    6.2600    0.0000 C   0  0
    6.7657    5.8400    0.0000 C   0  0
    6.0334    6.2600    0.0000 C   0  0
   17.4493    7.4050    0.0000 C   0  0
   16.7170    6.9866    0.0000 C   0  0
   15.9847    7.4050    0.0000 C   0  0
   15.2523    6.9866    0.0000 C   0  0
   14.5200    7.4050    0.0000 C   0  0
   13.7877    6.9866    0.0000 C   0  0
   13.0554    7.4050    0.0000 C   0  0
   12.3231    6.9866    0.0000 C   0  0
   11.5908    7.4050    0.0000 C   0  0
   10.8585    7.4050    0.0000 C   0  0
   10.1262    6.9866    0.0000 C   0  0
    9.3939    7.4050    0.0000 C   0  0
    8.6616    7.4050    0.0000 C   0  0
    7.9292    6.9866    0.0000 C   0  0
    7.1969    7.4050    0.0000 C   0  0
    6.4646    6.9866    0.0000 C   0  0
    5.7323    7.4050    0.0000 C   0  0
    5.0000    6.9866    0.0000 C   0  0
   21.6763   10.0962    0.0000 C   0  0
   20.9440    9.6767    0.0000 C   0  0
   20.2117   10.0962    0.0000 C   0  0
   19.4794   10.0962    0.0000 C   0  0
   18.7471    9.6767    0.0000 C   0  0
   18.0148   10.0962    0.0000 C   0  0
   17.2825   10.0962    0.0000 C   0  0
   16.5502    9.6767    0.0000 C   0  0
   15.8178   10.0962    0.0000 C   0  0
   15.0855   10.0962    0.0000 C   0  0
   14.3532    9.6767    0.0000 C   0  0
   13.6209   10.0962    0.0000 C   0  0
   12.8886   10.0962    0.0000 C   0  0
   12.1563    9.6767    0.0000 C   0  0
   11.4240   10.0962    0.0000 C   0  0
   10.6917   10.0962    0.0000 C   0  0
    9.9594    9.6767    0.0000 C   0  0
    9.2271   10.0962    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011771

> <Synonyms>
LMGL03011771

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011771

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24454

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8145    7.4050    0.0000 C   0  0
   21.0877    6.9866    0.0000 C   0  0  1  0  0  0
   20.3612    7.4050    0.0000 C   0  0
   19.6344    6.9866    0.0000 O   0  0
   18.9079    7.4050    0.0000 C   0  0
   18.9079    8.2448    0.0000 O   0  0
   20.6678    6.2600    0.0000 O   0  0
   19.9412    5.8400    0.0000 C   0  0
   19.9412    5.0000    0.0000 O   0  0
   19.2147    6.2600    0.0000 C   0  0
   18.1813    6.9866    0.0000 C   0  0
   21.8145    8.2441    0.0000 O   0  0
   22.4078    8.8375    0.0000 C   0  0
   22.4078    9.6766    0.0000 C   0  0
   23.1345    8.4178    0.0000 O   0  0
   18.4825    5.8400    0.0000 C   0  0
   17.7502    6.2600    0.0000 C   0  0
   17.0179    5.8400    0.0000 C   0  0
   16.2856    6.2600    0.0000 C   0  0
   15.5533    5.8400    0.0000 C   0  0
   14.8210    6.2600    0.0000 C   0  0
   14.0887    6.2600    0.0000 C   0  0
   13.3564    5.8400    0.0000 C   0  0
   12.6241    6.2600    0.0000 C   0  0
   11.8918    6.2600    0.0000 C   0  0
   11.1595    5.8400    0.0000 C   0  0
   10.4272    6.2600    0.0000 C   0  0
    9.6949    6.2600    0.0000 C   0  0
    8.9626    5.8400    0.0000 C   0  0
    8.2303    6.2600    0.0000 C   0  0
    7.4980    5.8400    0.0000 C   0  0
    6.7657    6.2600    0.0000 C   0  0
    6.0334    5.8400    0.0000 C   0  0
   17.4491    7.4050    0.0000 C   0  0
   16.7168    6.9866    0.0000 C   0  0
   15.9845    7.4050    0.0000 C   0  0
   15.2522    6.9866    0.0000 C   0  0
   14.5199    7.4050    0.0000 C   0  0
   13.7876    6.9866    0.0000 C   0  0
   13.0553    6.9866    0.0000 C   0  0
   12.3230    7.4050    0.0000 C   0  0
   11.5907    6.9866    0.0000 C   0  0
   10.8584    6.9866    0.0000 C   0  0
   10.1261    7.4050    0.0000 C   0  0
    9.3938    6.9866    0.0000 C   0  0
    8.6615    6.9866    0.0000 C   0  0
    7.9292    7.4050    0.0000 C   0  0
    7.1969    6.9866    0.0000 C   0  0
    6.4646    7.4050    0.0000 C   0  0
    5.7323    6.9866    0.0000 C   0  0
    5.0000    7.4050    0.0000 C   0  0
   21.6761   10.0961    0.0000 C   0  0
   20.9438    9.6767    0.0000 C   0  0
   20.2115   10.0961    0.0000 C   0  0
   19.4792   10.0961    0.0000 C   0  0
   18.7469    9.6767    0.0000 C   0  0
   18.0146   10.0961    0.0000 C   0  0
   17.2823   10.0961    0.0000 C   0  0
   16.5500    9.6767    0.0000 C   0  0
   15.8177   10.0961    0.0000 C   0  0
   15.0854   10.0961    0.0000 C   0  0
   14.3531    9.6767    0.0000 C   0  0
   13.6208   10.0961    0.0000 C   0  0
   12.8885   10.0961    0.0000 C   0  0
   12.1562    9.6767    0.0000 C   0  0
   11.4239   10.0961    0.0000 C   0  0
   10.6916   10.0961    0.0000 C   0  0
    9.9593    9.6767    0.0000 C   0  0
    9.2270   10.0961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011772

> <Synonyms>
LMGL03011772

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011772

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24455

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.1645    7.3542    0.0000 C   0  0
   20.4531    6.9446    0.0000 C   0  0  1  0  0  0
   19.7419    7.3542    0.0000 C   0  0
   19.0305    6.9446    0.0000 O   0  0
   18.3193    7.3542    0.0000 C   0  0
   18.3193    8.1762    0.0000 O   0  0
   20.0420    6.2333    0.0000 O   0  0
   19.3307    5.8223    0.0000 C   0  0
   19.3307    5.0000    0.0000 O   0  0
   18.6196    6.2333    0.0000 C   0  0
   17.6081    6.9446    0.0000 C   0  0
   21.1645    8.1755    0.0000 O   0  0
   21.7452    8.7564    0.0000 C   0  0
   21.7452    9.5777    0.0000 C   0  0
   22.4566    8.3456    0.0000 O   0  0
   17.9029    5.8223    0.0000 C   0  0
   17.1860    6.2333    0.0000 C   0  0
   16.4692    5.8223    0.0000 C   0  0
   15.7524    6.2333    0.0000 C   0  0
   15.0356    5.8223    0.0000 C   0  0
   14.3187    6.2333    0.0000 C   0  0
   13.6019    5.8223    0.0000 C   0  0
   12.8851    6.2333    0.0000 C   0  0
   12.1683    5.8223    0.0000 C   0  0
   11.4514    6.2333    0.0000 C   0  0
   10.7346    5.8223    0.0000 C   0  0
   10.0178    6.2333    0.0000 C   0  0
    9.3010    5.8223    0.0000 C   0  0
    8.5841    6.2333    0.0000 C   0  0
    7.8673    5.8223    0.0000 C   0  0
    7.1505    6.2333    0.0000 C   0  0
    6.4337    5.8223    0.0000 C   0  0
    5.7168    6.2333    0.0000 C   0  0
    5.0000    5.8223    0.0000 C   0  0
   16.8913    7.3542    0.0000 C   0  0
   16.1745    6.9446    0.0000 C   0  0
   15.4577    7.3542    0.0000 C   0  0
   14.7409    6.9446    0.0000 C   0  0
   14.0240    7.3542    0.0000 C   0  0
   13.3072    6.9446    0.0000 C   0  0
   12.5904    7.3542    0.0000 C   0  0
   11.8736    6.9446    0.0000 C   0  0
   11.1567    7.3542    0.0000 C   0  0
   10.4399    6.9446    0.0000 C   0  0
    9.7231    7.3542    0.0000 C   0  0
    9.0063    6.9446    0.0000 C   0  0
    8.2894    7.3542    0.0000 C   0  0
    7.5726    6.9446    0.0000 C   0  0
    6.8558    7.3542    0.0000 C   0  0
    6.1390    6.9446    0.0000 C   0  0
    5.4221    7.3542    0.0000 C   0  0
   21.0290    9.9884    0.0000 C   0  0
   20.3122    9.5778    0.0000 C   0  0
   19.5954    9.9884    0.0000 C   0  0
   18.8785    9.5778    0.0000 C   0  0
   18.1617    9.9884    0.0000 C   0  0
   17.4449    9.5778    0.0000 C   0  0
   16.7281    9.9884    0.0000 C   0  0
   16.0112    9.5778    0.0000 C   0  0
   15.2944    9.9884    0.0000 C   0  0
   14.5776    9.5778    0.0000 C   0  0
   13.8608    9.9884    0.0000 C   0  0
   13.1439    9.5778    0.0000 C   0  0
   12.4271    9.9884    0.0000 C   0  0
   11.7103    9.5778    0.0000 C   0  0
   10.9935    9.9884    0.0000 C   0  0
   10.2766    9.5778    0.0000 C   0  0
    9.5598    9.9884    0.0000 C   0  0
    8.8430    9.5778    0.0000 C   0  0
    8.1262    9.9884    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011773

> <Synonyms>
LMGL03011773

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011773

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24456

> <Molecular_Formula>
C64H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.93979

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6170    7.3767    0.0000 C   0  0
   20.8987    6.9632    0.0000 C   0  0  1  0  0  0
   20.1807    7.3767    0.0000 C   0  0
   19.4625    6.9632    0.0000 O   0  0
   18.7445    7.3767    0.0000 C   0  0
   18.7445    8.2067    0.0000 O   0  0
   20.4837    6.2452    0.0000 O   0  0
   19.7656    5.8301    0.0000 C   0  0
   19.7656    5.0000    0.0000 O   0  0
   19.0476    6.2452    0.0000 C   0  0
   18.0264    6.9632    0.0000 C   0  0
   21.6170    8.2060    0.0000 O   0  0
   22.2033    8.7924    0.0000 C   0  0
   22.2033    9.6216    0.0000 C   0  0
   22.9214    8.3777    0.0000 O   0  0
   18.3241    5.8301    0.0000 C   0  0
   17.6004    6.2452    0.0000 C   0  0
   16.8767    5.8301    0.0000 C   0  0
   16.1530    5.8301    0.0000 C   0  0
   15.4293    6.2452    0.0000 C   0  0
   14.7056    5.8301    0.0000 C   0  0
   13.9819    5.8301    0.0000 C   0  0
   13.2582    6.2452    0.0000 C   0  0
   12.5345    5.8301    0.0000 C   0  0
   11.8108    5.8301    0.0000 C   0  0
   11.0871    6.2452    0.0000 C   0  0
   10.3634    5.8301    0.0000 C   0  0
    9.6397    5.8301    0.0000 C   0  0
    8.9160    6.2452    0.0000 C   0  0
    8.1923    5.8301    0.0000 C   0  0
    7.4686    5.8301    0.0000 C   0  0
    6.7449    6.2452    0.0000 C   0  0
    6.0212    5.8301    0.0000 C   0  0
   17.3028    7.3767    0.0000 C   0  0
   16.5791    6.9632    0.0000 C   0  0
   15.8554    7.3767    0.0000 C   0  0
   15.1317    6.9632    0.0000 C   0  0
   14.4080    7.3767    0.0000 C   0  0
   13.6844    6.9632    0.0000 C   0  0
   12.9607    7.3767    0.0000 C   0  0
   12.2370    6.9632    0.0000 C   0  0
   11.5133    7.3767    0.0000 C   0  0
   10.7896    6.9632    0.0000 C   0  0
   10.0659    7.3767    0.0000 C   0  0
    9.3422    6.9632    0.0000 C   0  0
    8.6185    7.3767    0.0000 C   0  0
    7.8948    6.9632    0.0000 C   0  0
    7.1711    7.3767    0.0000 C   0  0
    6.4474    6.9632    0.0000 C   0  0
    5.7237    7.3767    0.0000 C   0  0
    5.0000    6.9632    0.0000 C   0  0
   21.4802   10.0362    0.0000 C   0  0
   20.7565    9.6217    0.0000 C   0  0
   20.0328   10.0362    0.0000 C   0  0
   19.3091    9.6217    0.0000 C   0  0
   18.5854   10.0362    0.0000 C   0  0
   17.8617    9.6217    0.0000 C   0  0
   17.1380   10.0362    0.0000 C   0  0
   16.4143    9.6217    0.0000 C   0  0
   15.6906   10.0362    0.0000 C   0  0
   14.9669    9.6217    0.0000 C   0  0
   14.2432   10.0362    0.0000 C   0  0
   13.5195    9.6217    0.0000 C   0  0
   12.7958   10.0362    0.0000 C   0  0
   12.0721    9.6217    0.0000 C   0  0
   11.3484   10.0362    0.0000 C   0  0
   10.6247    9.6217    0.0000 C   0  0
    9.9010   10.0362    0.0000 C   0  0
    9.1773    9.6217    0.0000 C   0  0
    8.4536   10.0362    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011774

> <Synonyms>
LMGL03011774

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011774

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24457

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6168    7.3767    0.0000 C   0  0
   20.8985    6.9632    0.0000 C   0  0  1  0  0  0
   20.1805    7.3767    0.0000 C   0  0
   19.4623    6.9632    0.0000 O   0  0
   18.7443    7.3767    0.0000 C   0  0
   18.7443    8.2066    0.0000 O   0  0
   20.4835    6.2451    0.0000 O   0  0
   19.7654    5.8301    0.0000 C   0  0
   19.7654    5.0000    0.0000 O   0  0
   19.0475    6.2451    0.0000 C   0  0
   18.0263    6.9632    0.0000 C   0  0
   21.6168    8.2059    0.0000 O   0  0
   22.2030    8.7923    0.0000 C   0  0
   22.2030    9.6215    0.0000 C   0  0
   22.9212    8.3776    0.0000 O   0  0
   18.3239    5.8301    0.0000 C   0  0
   17.6002    6.2451    0.0000 C   0  0
   16.8765    5.8301    0.0000 C   0  0
   16.1528    5.8301    0.0000 C   0  0
   15.4291    6.2451    0.0000 C   0  0
   14.7054    5.8301    0.0000 C   0  0
   13.9818    5.8301    0.0000 C   0  0
   13.2581    6.2451    0.0000 C   0  0
   12.5344    5.8301    0.0000 C   0  0
   11.8107    5.8301    0.0000 C   0  0
   11.0870    6.2451    0.0000 C   0  0
   10.3633    5.8301    0.0000 C   0  0
    9.6396    5.8301    0.0000 C   0  0
    8.9159    6.2451    0.0000 C   0  0
    8.1923    5.8301    0.0000 C   0  0
    7.4686    6.2451    0.0000 C   0  0
    6.7449    5.8301    0.0000 C   0  0
    6.0212    6.2451    0.0000 C   0  0
   17.3027    7.3767    0.0000 C   0  0
   16.5790    6.9632    0.0000 C   0  0
   15.8553    7.3767    0.0000 C   0  0
   15.1316    6.9632    0.0000 C   0  0
   14.4079    7.3767    0.0000 C   0  0
   13.6842    6.9632    0.0000 C   0  0
   12.9606    7.3767    0.0000 C   0  0
   12.2369    6.9632    0.0000 C   0  0
   11.5132    7.3767    0.0000 C   0  0
   10.7895    7.3767    0.0000 C   0  0
   10.0658    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6184    6.9632    0.0000 C   0  0
    7.8947    7.3767    0.0000 C   0  0
    7.1711    6.9632    0.0000 C   0  0
    6.4474    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   21.4800   10.0362    0.0000 C   0  0
   20.7563    9.6216    0.0000 C   0  0
   20.0326   10.0362    0.0000 C   0  0
   19.3089    9.6216    0.0000 C   0  0
   18.5852   10.0362    0.0000 C   0  0
   17.8615    9.6216    0.0000 C   0  0
   17.1378   10.0362    0.0000 C   0  0
   16.4141    9.6216    0.0000 C   0  0
   15.6905   10.0362    0.0000 C   0  0
   14.9668    9.6216    0.0000 C   0  0
   14.2431   10.0362    0.0000 C   0  0
   13.5194    9.6216    0.0000 C   0  0
   12.7957   10.0362    0.0000 C   0  0
   12.0720    9.6216    0.0000 C   0  0
   11.3483   10.0362    0.0000 C   0  0
   10.6247    9.6216    0.0000 C   0  0
    9.9010   10.0362    0.0000 C   0  0
    9.1773    9.6216    0.0000 C   0  0
    8.4536   10.0362    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011775

> <Synonyms>
LMGL03011775

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011775

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24458

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6165    7.3767    0.0000 C   0  0
   20.8983    6.9632    0.0000 C   0  0  1  0  0  0
   20.1803    7.3767    0.0000 C   0  0
   19.4621    6.9632    0.0000 O   0  0
   18.7441    7.3767    0.0000 C   0  0
   18.7441    8.2066    0.0000 O   0  0
   20.4833    6.2451    0.0000 O   0  0
   19.7652    5.8301    0.0000 C   0  0
   19.7652    5.0000    0.0000 O   0  0
   19.0473    6.2451    0.0000 C   0  0
   18.0261    6.9632    0.0000 C   0  0
   21.6165    8.2059    0.0000 O   0  0
   22.2028    8.7923    0.0000 C   0  0
   22.2028    9.6215    0.0000 C   0  0
   22.9210    8.3776    0.0000 O   0  0
   18.3237    5.8301    0.0000 C   0  0
   17.6000    6.2451    0.0000 C   0  0
   16.8764    5.8301    0.0000 C   0  0
   16.1527    6.2451    0.0000 C   0  0
   15.4290    5.8301    0.0000 C   0  0
   14.7053    6.2451    0.0000 C   0  0
   13.9816    6.2451    0.0000 C   0  0
   13.2580    5.8301    0.0000 C   0  0
   12.5343    6.2451    0.0000 C   0  0
   11.8106    6.2451    0.0000 C   0  0
   11.0869    5.8301    0.0000 C   0  0
   10.3633    6.2451    0.0000 C   0  0
    9.6396    6.2451    0.0000 C   0  0
    8.9159    5.8301    0.0000 C   0  0
    8.1922    6.2451    0.0000 C   0  0
    7.4685    5.8301    0.0000 C   0  0
    6.7449    6.2451    0.0000 C   0  0
    6.0212    5.8301    0.0000 C   0  0
   17.3025    7.3767    0.0000 C   0  0
   16.5788    6.9632    0.0000 C   0  0
   15.8552    7.3767    0.0000 C   0  0
   15.1315    6.9632    0.0000 C   0  0
   14.4078    7.3767    0.0000 C   0  0
   13.6841    6.9632    0.0000 C   0  0
   12.9605    7.3767    0.0000 C   0  0
   12.2368    6.9632    0.0000 C   0  0
   11.5131    7.3767    0.0000 C   0  0
   10.7894    7.3767    0.0000 C   0  0
   10.0657    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6184    7.3767    0.0000 C   0  0
    7.8947    6.9632    0.0000 C   0  0
    7.1710    7.3767    0.0000 C   0  0
    6.4474    6.9632    0.0000 C   0  0
    5.7237    7.3767    0.0000 C   0  0
    5.0000    6.9632    0.0000 C   0  0
   21.4797   10.0361    0.0000 C   0  0
   20.7561    9.6216    0.0000 C   0  0
   20.0324   10.0361    0.0000 C   0  0
   19.3087    9.6216    0.0000 C   0  0
   18.5850   10.0361    0.0000 C   0  0
   17.8614    9.6216    0.0000 C   0  0
   17.1377   10.0361    0.0000 C   0  0
   16.4140    9.6216    0.0000 C   0  0
   15.6903   10.0361    0.0000 C   0  0
   14.9666    9.6216    0.0000 C   0  0
   14.2430   10.0361    0.0000 C   0  0
   13.5193    9.6216    0.0000 C   0  0
   12.7956   10.0361    0.0000 C   0  0
   12.0719    9.6216    0.0000 C   0  0
   11.3483   10.0361    0.0000 C   0  0
   10.6246    9.6216    0.0000 C   0  0
    9.9009   10.0361    0.0000 C   0  0
    9.1772    9.6216    0.0000 C   0  0
    8.4535   10.0361    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011776

> <Synonyms>
LMGL03011776

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011776

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24459

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9437    7.3629    0.0000 C   0  0
   21.2297    6.9518    0.0000 C   0  0  1  0  0  0
   20.5159    7.3629    0.0000 C   0  0
   19.8018    6.9518    0.0000 O   0  0
   19.0880    7.3629    0.0000 C   0  0
   19.0880    8.1880    0.0000 O   0  0
   20.8171    6.2379    0.0000 O   0  0
   20.1032    5.8253    0.0000 C   0  0
   20.1032    5.0000    0.0000 O   0  0
   19.3894    6.2379    0.0000 C   0  0
   18.3741    6.9518    0.0000 C   0  0
   21.9437    8.1873    0.0000 O   0  0
   22.5266    8.7702    0.0000 C   0  0
   22.5266    9.5946    0.0000 C   0  0
   23.2406    8.3579    0.0000 O   0  0
   18.6700    5.8253    0.0000 C   0  0
   17.9505    6.2379    0.0000 C   0  0
   17.2311    5.8253    0.0000 C   0  0
   16.5116    6.2379    0.0000 C   0  0
   15.7921    5.8253    0.0000 C   0  0
   15.0726    6.2379    0.0000 C   0  0
   14.3532    5.8253    0.0000 C   0  0
   13.6337    6.2379    0.0000 C   0  0
   12.9142    5.8253    0.0000 C   0  0
   12.1947    6.2379    0.0000 C   0  0
   11.4753    5.8253    0.0000 C   0  0
   10.7558    6.2379    0.0000 C   0  0
   10.0363    5.8253    0.0000 C   0  0
    9.3168    6.2379    0.0000 C   0  0
    8.5974    5.8253    0.0000 C   0  0
    7.8779    6.2379    0.0000 C   0  0
    7.1584    5.8253    0.0000 C   0  0
    6.4390    6.2379    0.0000 C   0  0
    5.7195    5.8253    0.0000 C   0  0
    5.0000    6.2379    0.0000 C   0  0
   17.6548    7.3629    0.0000 C   0  0
   16.9353    6.9518    0.0000 C   0  0
   16.2158    7.3629    0.0000 C   0  0
   15.4963    6.9518    0.0000 C   0  0
   14.7769    7.3629    0.0000 C   0  0
   14.0574    6.9518    0.0000 C   0  0
   13.3379    7.3629    0.0000 C   0  0
   12.6184    7.3629    0.0000 C   0  0
   11.8990    6.9518    0.0000 C   0  0
   11.1795    7.3629    0.0000 C   0  0
   10.4600    7.3629    0.0000 C   0  0
    9.7405    6.9518    0.0000 C   0  0
    9.0211    7.3629    0.0000 C   0  0
    8.3016    6.9518    0.0000 C   0  0
    7.5821    7.3629    0.0000 C   0  0
    6.8626    6.9518    0.0000 C   0  0
   21.8077   10.0068    0.0000 C   0  0
   21.0883    9.5947    0.0000 C   0  0
   20.3688   10.0068    0.0000 C   0  0
   19.6493    9.5947    0.0000 C   0  0
   18.9298   10.0068    0.0000 C   0  0
   18.2104    9.5947    0.0000 C   0  0
   17.4909   10.0068    0.0000 C   0  0
   16.7714    9.5947    0.0000 C   0  0
   16.0519   10.0068    0.0000 C   0  0
   15.3325    9.5947    0.0000 C   0  0
   14.6130   10.0068    0.0000 C   0  0
   13.8935    9.5947    0.0000 C   0  0
   13.1740   10.0068    0.0000 C   0  0
   12.4546    9.5947    0.0000 C   0  0
   11.7351   10.0068    0.0000 C   0  0
   11.0156    9.5947    0.0000 C   0  0
   10.2961   10.0068    0.0000 C   0  0
    9.5767    9.5947    0.0000 C   0  0
    8.8572   10.0068    0.0000 C   0  0
    8.1377    9.5947    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011777

> <Synonyms>
LMGL03011777

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011777

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24460

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2562    7.3675    0.0000 C   0  0
   20.5407    6.9556    0.0000 C   0  0  1  0  0  0
   19.8256    7.3675    0.0000 C   0  0
   19.1101    6.9556    0.0000 O   0  0
   18.3949    7.3675    0.0000 C   0  0
   18.3949    8.1943    0.0000 O   0  0
   20.1273    6.2403    0.0000 O   0  0
   19.4120    5.8269    0.0000 C   0  0
   19.4120    5.0000    0.0000 O   0  0
   18.6969    6.2403    0.0000 C   0  0
   17.6796    6.9556    0.0000 C   0  0
   21.2562    8.1936    0.0000 O   0  0
   21.8402    8.7777    0.0000 C   0  0
   21.8402    9.6037    0.0000 C   0  0
   22.5556    8.3646    0.0000 O   0  0
   17.9761    5.8269    0.0000 C   0  0
   17.2552    6.2403    0.0000 C   0  0
   16.5343    5.8269    0.0000 C   0  0
   15.8134    6.2403    0.0000 C   0  0
   15.0925    5.8269    0.0000 C   0  0
   14.3716    6.2403    0.0000 C   0  0
   13.6507    5.8269    0.0000 C   0  0
   12.9298    6.2403    0.0000 C   0  0
   12.2089    5.8269    0.0000 C   0  0
   11.4880    6.2403    0.0000 C   0  0
   10.7671    5.8269    0.0000 C   0  0
   10.0462    6.2403    0.0000 C   0  0
    9.3254    5.8269    0.0000 C   0  0
    8.6045    6.2403    0.0000 C   0  0
    7.8836    5.8269    0.0000 C   0  0
    7.1627    6.2403    0.0000 C   0  0
    6.4418    5.8269    0.0000 C   0  0
    5.7209    6.2403    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   16.9588    7.3675    0.0000 C   0  0
   16.2379    6.9556    0.0000 C   0  0
   15.5170    7.3675    0.0000 C   0  0
   14.7961    6.9556    0.0000 C   0  0
   14.0752    7.3675    0.0000 C   0  0
   13.3543    6.9556    0.0000 C   0  0
   12.6334    7.3675    0.0000 C   0  0
   11.9126    7.3675    0.0000 C   0  0
   11.1917    6.9556    0.0000 C   0  0
   10.4708    7.3675    0.0000 C   0  0
    9.7499    7.3675    0.0000 C   0  0
    9.0290    6.9556    0.0000 C   0  0
    8.3081    7.3675    0.0000 C   0  0
    7.5872    7.3675    0.0000 C   0  0
    6.8663    6.9556    0.0000 C   0  0
    6.1454    7.3675    0.0000 C   0  0
   21.1200   10.0167    0.0000 C   0  0
   20.3991    9.6038    0.0000 C   0  0
   19.6782   10.0167    0.0000 C   0  0
   18.9573    9.6038    0.0000 C   0  0
   18.2364   10.0167    0.0000 C   0  0
   17.5155    9.6038    0.0000 C   0  0
   16.7946   10.0167    0.0000 C   0  0
   16.0737    9.6038    0.0000 C   0  0
   15.3528   10.0167    0.0000 C   0  0
   14.6319    9.6038    0.0000 C   0  0
   13.9110   10.0167    0.0000 C   0  0
   13.1901    9.6038    0.0000 C   0  0
   12.4692   10.0167    0.0000 C   0  0
   11.7484    9.6038    0.0000 C   0  0
   11.0275   10.0167    0.0000 C   0  0
   10.3066    9.6038    0.0000 C   0  0
    9.5857   10.0167    0.0000 C   0  0
    8.8648    9.6038    0.0000 C   0  0
    8.1439   10.0167    0.0000 C   0  0
    7.4230    9.6038    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011778

> <Synonyms>
LMGL03011778

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011778

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24461

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8931    7.3767    0.0000 C   0  0
   20.1749    6.9632    0.0000 C   0  0  1  0  0  0
   19.4569    7.3767    0.0000 C   0  0
   18.7386    6.9632    0.0000 O   0  0
   18.0207    7.3767    0.0000 C   0  0
   18.0207    8.2066    0.0000 O   0  0
   19.7599    6.2451    0.0000 O   0  0
   19.0418    5.8301    0.0000 C   0  0
   19.0418    5.0000    0.0000 O   0  0
   18.3238    6.2451    0.0000 C   0  0
   17.3026    6.9632    0.0000 C   0  0
   20.8931    8.2059    0.0000 O   0  0
   21.4794    8.7923    0.0000 C   0  0
   21.4794    9.6216    0.0000 C   0  0
   22.1976    8.3776    0.0000 O   0  0
   17.6002    5.8301    0.0000 C   0  0
   16.8766    6.2451    0.0000 C   0  0
   16.1529    5.8301    0.0000 C   0  0
   15.4292    5.8301    0.0000 C   0  0
   14.7055    6.2451    0.0000 C   0  0
   13.9818    5.8301    0.0000 C   0  0
   13.2581    5.8301    0.0000 C   0  0
   12.5344    6.2451    0.0000 C   0  0
   11.8107    5.8301    0.0000 C   0  0
   11.0870    5.8301    0.0000 C   0  0
   10.3633    6.2451    0.0000 C   0  0
    9.6397    5.8301    0.0000 C   0  0
    8.9160    5.8301    0.0000 C   0  0
    8.1923    6.2451    0.0000 C   0  0
    7.4686    5.8301    0.0000 C   0  0
    6.7449    5.8301    0.0000 C   0  0
    6.0212    6.2451    0.0000 C   0  0
    5.2975    5.8301    0.0000 C   0  0
   16.5790    7.3767    0.0000 C   0  0
   15.8553    6.9632    0.0000 C   0  0
   15.1317    7.3767    0.0000 C   0  0
   14.4080    6.9632    0.0000 C   0  0
   13.6843    7.3767    0.0000 C   0  0
   12.9606    6.9632    0.0000 C   0  0
   12.2369    7.3767    0.0000 C   0  0
   11.5132    6.9632    0.0000 C   0  0
   10.7895    7.3767    0.0000 C   0  0
   10.0658    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6185    6.9632    0.0000 C   0  0
    7.8948    7.3767    0.0000 C   0  0
    7.1711    6.9632    0.0000 C   0  0
    6.4474    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   20.7563   10.0362    0.0000 C   0  0
   20.0326    9.6217    0.0000 C   0  0
   19.3090   10.0362    0.0000 C   0  0
   18.5853    9.6217    0.0000 C   0  0
   17.8616   10.0362    0.0000 C   0  0
   17.1379    9.6217    0.0000 C   0  0
   16.4142   10.0362    0.0000 C   0  0
   15.6905    9.6217    0.0000 C   0  0
   14.9668   10.0362    0.0000 C   0  0
   14.2431    9.6217    0.0000 C   0  0
   13.5194   10.0362    0.0000 C   0  0
   12.7957    9.6217    0.0000 C   0  0
   12.0721   10.0362    0.0000 C   0  0
   11.3484    9.6217    0.0000 C   0  0
   10.6247   10.0362    0.0000 C   0  0
    9.9010    9.6217    0.0000 C   0  0
    9.1773   10.0362    0.0000 C   0  0
    8.4536    9.6217    0.0000 C   0  0
    7.7299   10.0362    0.0000 C   0  0
    7.0062    9.6217    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011779

> <Synonyms>
LMGL03011779

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011779

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24462

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5831    7.3719    0.0000 C   0  0
   20.8663    6.9592    0.0000 C   0  0  1  0  0  0
   20.1498    7.3719    0.0000 C   0  0
   19.4330    6.9592    0.0000 O   0  0
   18.7165    7.3719    0.0000 C   0  0
   18.7165    8.2001    0.0000 O   0  0
   20.4521    6.2426    0.0000 O   0  0
   19.7355    5.8284    0.0000 C   0  0
   19.7355    5.0000    0.0000 O   0  0
   19.0190    6.2426    0.0000 C   0  0
   17.9999    6.9592    0.0000 C   0  0
   21.5831    8.1994    0.0000 O   0  0
   22.1682    8.7846    0.0000 C   0  0
   22.1682    9.6122    0.0000 C   0  0
   22.8849    8.3708    0.0000 O   0  0
   18.2969    5.8284    0.0000 C   0  0
   17.5747    6.2426    0.0000 C   0  0
   16.8525    5.8284    0.0000 C   0  0
   16.1302    5.8284    0.0000 C   0  0
   15.4080    6.2426    0.0000 C   0  0
   14.6858    5.8284    0.0000 C   0  0
   13.9636    5.8284    0.0000 C   0  0
   13.2414    6.2426    0.0000 C   0  0
   12.5191    5.8284    0.0000 C   0  0
   11.7969    5.8284    0.0000 C   0  0
   11.0747    6.2426    0.0000 C   0  0
   10.3525    5.8284    0.0000 C   0  0
    9.6302    5.8284    0.0000 C   0  0
    8.9080    6.2426    0.0000 C   0  0
    8.1858    5.8284    0.0000 C   0  0
    7.4636    6.2426    0.0000 C   0  0
    6.7414    5.8284    0.0000 C   0  0
    6.0191    6.2426    0.0000 C   0  0
   17.2778    7.3719    0.0000 C   0  0
   16.5556    6.9592    0.0000 C   0  0
   15.8333    7.3719    0.0000 C   0  0
   15.1111    6.9592    0.0000 C   0  0
   14.3889    7.3719    0.0000 C   0  0
   13.6667    6.9592    0.0000 C   0  0
   12.9444    7.3719    0.0000 C   0  0
   12.2222    6.9592    0.0000 C   0  0
   11.5000    7.3719    0.0000 C   0  0
   10.7778    6.9592    0.0000 C   0  0
   10.0556    7.3719    0.0000 C   0  0
    9.3333    6.9592    0.0000 C   0  0
    8.6111    7.3719    0.0000 C   0  0
    7.8889    6.9592    0.0000 C   0  0
    7.1667    7.3719    0.0000 C   0  0
    6.4444    6.9592    0.0000 C   0  0
    5.7222    7.3719    0.0000 C   0  0
    5.0000    6.9592    0.0000 C   0  0
   21.4466   10.0260    0.0000 C   0  0
   20.7244    9.6123    0.0000 C   0  0
   20.0022   10.0260    0.0000 C   0  0
   19.2799    9.6123    0.0000 C   0  0
   18.5577   10.0260    0.0000 C   0  0
   17.8355    9.6123    0.0000 C   0  0
   17.1133   10.0260    0.0000 C   0  0
   16.3910    9.6123    0.0000 C   0  0
   15.6688   10.0260    0.0000 C   0  0
   14.9466    9.6123    0.0000 C   0  0
   14.2244   10.0260    0.0000 C   0  0
   13.5022    9.6123    0.0000 C   0  0
   12.7799   10.0260    0.0000 C   0  0
   12.0577    9.6123    0.0000 C   0  0
   11.3355   10.0260    0.0000 C   0  0
   10.6133    9.6123    0.0000 C   0  0
    9.8910   10.0260    0.0000 C   0  0
    9.1688    9.6123    0.0000 C   0  0
    8.4466   10.0260    0.0000 C   0  0
    7.7244    9.6123    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011780

> <Synonyms>
LMGL03011780

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011780

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24463

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5829    7.3719    0.0000 C   0  0
   20.8661    6.9592    0.0000 C   0  0  1  0  0  0
   20.1496    7.3719    0.0000 C   0  0
   19.4328    6.9592    0.0000 O   0  0
   18.7163    7.3719    0.0000 C   0  0
   18.7163    8.2001    0.0000 O   0  0
   20.4519    6.2426    0.0000 O   0  0
   19.7353    5.8284    0.0000 C   0  0
   19.7353    5.0000    0.0000 O   0  0
   19.0189    6.2426    0.0000 C   0  0
   17.9997    6.9592    0.0000 C   0  0
   21.5829    8.1994    0.0000 O   0  0
   22.1680    8.7846    0.0000 C   0  0
   22.1680    9.6121    0.0000 C   0  0
   22.8847    8.3707    0.0000 O   0  0
   18.2967    5.8284    0.0000 C   0  0
   17.5745    6.2426    0.0000 C   0  0
   16.8523    5.8284    0.0000 C   0  0
   16.1301    6.2426    0.0000 C   0  0
   15.4079    5.8284    0.0000 C   0  0
   14.6857    6.2426    0.0000 C   0  0
   13.9635    6.2426    0.0000 C   0  0
   13.2413    5.8284    0.0000 C   0  0
   12.5190    6.2426    0.0000 C   0  0
   11.7968    6.2426    0.0000 C   0  0
   11.0746    5.8284    0.0000 C   0  0
   10.3524    6.2426    0.0000 C   0  0
    9.6302    6.2426    0.0000 C   0  0
    8.9080    5.8284    0.0000 C   0  0
    8.1858    6.2426    0.0000 C   0  0
    7.4635    5.8284    0.0000 C   0  0
    6.7413    6.2426    0.0000 C   0  0
    6.0191    5.8284    0.0000 C   0  0
   17.2776    7.3719    0.0000 C   0  0
   16.5554    6.9592    0.0000 C   0  0
   15.8332    7.3719    0.0000 C   0  0
   15.1110    6.9592    0.0000 C   0  0
   14.3888    7.3719    0.0000 C   0  0
   13.6666    6.9592    0.0000 C   0  0
   12.9443    7.3719    0.0000 C   0  0
   12.2221    6.9592    0.0000 C   0  0
   11.4999    7.3719    0.0000 C   0  0
   10.7777    7.3719    0.0000 C   0  0
   10.0555    6.9592    0.0000 C   0  0
    9.3333    7.3719    0.0000 C   0  0
    8.6111    6.9592    0.0000 C   0  0
    7.8889    7.3719    0.0000 C   0  0
    7.1666    6.9592    0.0000 C   0  0
    6.4444    7.3719    0.0000 C   0  0
    5.7222    6.9592    0.0000 C   0  0
    5.0000    7.3719    0.0000 C   0  0
   21.4464   10.0259    0.0000 C   0  0
   20.7242    9.6122    0.0000 C   0  0
   20.0020   10.0259    0.0000 C   0  0
   19.2798    9.6122    0.0000 C   0  0
   18.5575   10.0259    0.0000 C   0  0
   17.8353    9.6122    0.0000 C   0  0
   17.1131   10.0259    0.0000 C   0  0
   16.3909    9.6122    0.0000 C   0  0
   15.6687   10.0259    0.0000 C   0  0
   14.9465    9.6122    0.0000 C   0  0
   14.2243   10.0259    0.0000 C   0  0
   13.5020    9.6122    0.0000 C   0  0
   12.7798   10.0259    0.0000 C   0  0
   12.0576    9.6122    0.0000 C   0  0
   11.3354   10.0259    0.0000 C   0  0
   10.6132    9.6122    0.0000 C   0  0
    9.8910   10.0259    0.0000 C   0  0
    9.1688    9.6122    0.0000 C   0  0
    8.4466   10.0259    0.0000 C   0  0
    7.7243    9.6122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011781

> <Synonyms>
LMGL03011781

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011781

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24464

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5827    7.3718    0.0000 C   0  0
   20.8659    6.9592    0.0000 C   0  0  1  0  0  0
   20.1494    7.3718    0.0000 C   0  0
   19.4326    6.9592    0.0000 O   0  0
   18.7162    7.3718    0.0000 C   0  0
   18.7162    8.2001    0.0000 O   0  0
   20.4517    6.2426    0.0000 O   0  0
   19.7352    5.8284    0.0000 C   0  0
   19.7352    5.0000    0.0000 O   0  0
   19.0187    6.2426    0.0000 C   0  0
   17.9996    6.9592    0.0000 C   0  0
   21.5827    8.1994    0.0000 O   0  0
   22.1678    8.7845    0.0000 C   0  0
   22.1678    9.6121    0.0000 C   0  0
   22.8845    8.3707    0.0000 O   0  0
   18.2966    5.8284    0.0000 C   0  0
   17.5744    6.2426    0.0000 C   0  0
   16.8522    5.8284    0.0000 C   0  0
   16.1300    6.2426    0.0000 C   0  0
   15.4078    5.8284    0.0000 C   0  0
   14.6856    6.2426    0.0000 C   0  0
   13.9633    5.8284    0.0000 C   0  0
   13.2411    6.2426    0.0000 C   0  0
   12.5189    5.8284    0.0000 C   0  0
   11.7967    5.8284    0.0000 C   0  0
   11.0745    6.2426    0.0000 C   0  0
   10.3523    5.8284    0.0000 C   0  0
    9.6301    5.8284    0.0000 C   0  0
    8.9079    6.2426    0.0000 C   0  0
    8.1857    5.8284    0.0000 C   0  0
    7.4635    6.2426    0.0000 C   0  0
    6.7413    5.8284    0.0000 C   0  0
    6.0191    6.2426    0.0000 C   0  0
   17.2775    7.3718    0.0000 C   0  0
   16.5553    6.9592    0.0000 C   0  0
   15.8331    7.3718    0.0000 C   0  0
   15.1109    6.9592    0.0000 C   0  0
   14.3886    7.3718    0.0000 C   0  0
   13.6664    6.9592    0.0000 C   0  0
   12.9442    7.3718    0.0000 C   0  0
   12.2220    6.9592    0.0000 C   0  0
   11.4998    7.3718    0.0000 C   0  0
   10.7776    7.3718    0.0000 C   0  0
   10.0554    6.9592    0.0000 C   0  0
    9.3332    7.3718    0.0000 C   0  0
    8.6110    7.3718    0.0000 C   0  0
    7.8888    6.9592    0.0000 C   0  0
    7.1666    7.3718    0.0000 C   0  0
    6.4444    6.9592    0.0000 C   0  0
    5.7222    7.3718    0.0000 C   0  0
    5.0000    6.9592    0.0000 C   0  0
   21.4462   10.0258    0.0000 C   0  0
   20.7240    9.6122    0.0000 C   0  0
   20.0018   10.0258    0.0000 C   0  0
   19.2796    9.6122    0.0000 C   0  0
   18.5574   10.0258    0.0000 C   0  0
   17.8352    9.6122    0.0000 C   0  0
   17.1130   10.0258    0.0000 C   0  0
   16.3908    9.6122    0.0000 C   0  0
   15.6686   10.0258    0.0000 C   0  0
   14.9463    9.6122    0.0000 C   0  0
   14.2241   10.0258    0.0000 C   0  0
   13.5019    9.6122    0.0000 C   0  0
   12.7797   10.0258    0.0000 C   0  0
   12.0575    9.6122    0.0000 C   0  0
   11.3353   10.0258    0.0000 C   0  0
   10.6131    9.6122    0.0000 C   0  0
    9.8909   10.0258    0.0000 C   0  0
    9.1687    9.6122    0.0000 C   0  0
    8.4465   10.0258    0.0000 C   0  0
    7.7243    9.6122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011782

> <Synonyms>
LMGL03011782

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011782

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24465

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9441    7.3629    0.0000 C   0  0
   21.2300    6.9518    0.0000 C   0  0  1  0  0  0
   20.5162    7.3629    0.0000 C   0  0
   19.8021    6.9518    0.0000 O   0  0
   19.0883    7.3629    0.0000 C   0  0
   19.0883    8.1880    0.0000 O   0  0
   20.8174    6.2379    0.0000 O   0  0
   20.1035    5.8253    0.0000 C   0  0
   20.1035    5.0000    0.0000 O   0  0
   19.3897    6.2379    0.0000 C   0  0
   18.3744    6.9518    0.0000 C   0  0
   21.9441    8.1873    0.0000 O   0  0
   22.5270    8.7703    0.0000 C   0  0
   22.5270    9.5947    0.0000 C   0  0
   23.2410    8.3580    0.0000 O   0  0
   18.6703    5.8253    0.0000 C   0  0
   17.9508    6.2379    0.0000 C   0  0
   17.2313    5.8253    0.0000 C   0  0
   16.5118    6.2379    0.0000 C   0  0
   15.7924    5.8253    0.0000 C   0  0
   15.0729    6.2379    0.0000 C   0  0
   14.3534    5.8253    0.0000 C   0  0
   13.6339    6.2379    0.0000 C   0  0
   12.9144    5.8253    0.0000 C   0  0
   12.1949    6.2379    0.0000 C   0  0
   11.4754    5.8253    0.0000 C   0  0
   10.7559    5.8253    0.0000 C   0  0
   10.0364    6.2379    0.0000 C   0  0
    9.3169    5.8253    0.0000 C   0  0
    8.5975    6.2379    0.0000 C   0  0
    7.8780    5.8253    0.0000 C   0  0
    7.1585    6.2379    0.0000 C   0  0
    6.4390    5.8253    0.0000 C   0  0
    5.7195    6.2379    0.0000 C   0  0
    5.0000    5.8253    0.0000 C   0  0
   17.6550    7.3629    0.0000 C   0  0
   16.9355    6.9518    0.0000 C   0  0
   16.2161    7.3629    0.0000 C   0  0
   15.4966    6.9518    0.0000 C   0  0
   14.7771    7.3629    0.0000 C   0  0
   14.0576    6.9518    0.0000 C   0  0
   13.3381    7.3629    0.0000 C   0  0
   12.6186    6.9518    0.0000 C   0  0
   11.8991    7.3629    0.0000 C   0  0
   11.1796    6.9518    0.0000 C   0  0
   10.4601    7.3629    0.0000 C   0  0
    9.7406    6.9518    0.0000 C   0  0
    9.0212    7.3629    0.0000 C   0  0
    8.3017    6.9518    0.0000 C   0  0
    7.5822    7.3629    0.0000 C   0  0
    6.8627    6.9518    0.0000 C   0  0
   21.8081   10.0070    0.0000 C   0  0
   21.0886    9.5948    0.0000 C   0  0
   20.3691   10.0070    0.0000 C   0  0
   19.6496    9.5948    0.0000 C   0  0
   18.9301   10.0070    0.0000 C   0  0
   18.2106    9.5948    0.0000 C   0  0
   17.4911   10.0070    0.0000 C   0  0
   16.7717    9.5948    0.0000 C   0  0
   16.0522   10.0070    0.0000 C   0  0
   15.3327    9.5948    0.0000 C   0  0
   14.6132   10.0070    0.0000 C   0  0
   13.8937   10.0070    0.0000 C   0  0
   13.1742    9.5948    0.0000 C   0  0
   12.4547   10.0070    0.0000 C   0  0
   11.7352    9.5948    0.0000 C   0  0
   11.0157   10.0070    0.0000 C   0  0
   10.2962    9.5948    0.0000 C   0  0
    9.5768   10.0070    0.0000 C   0  0
    8.8573    9.5948    0.0000 C   0  0
    8.1378   10.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011783

> <Synonyms>
LMGL03011783

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011783

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24466

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9439    7.3629    0.0000 C   0  0
   21.2298    6.9518    0.0000 C   0  0  1  0  0  0
   20.5160    7.3629    0.0000 C   0  0
   19.8019    6.9518    0.0000 O   0  0
   19.0881    7.3629    0.0000 C   0  0
   19.0881    8.1880    0.0000 O   0  0
   20.8172    6.2379    0.0000 O   0  0
   20.1033    5.8253    0.0000 C   0  0
   20.1033    5.0000    0.0000 O   0  0
   19.3895    6.2379    0.0000 C   0  0
   18.3743    6.9518    0.0000 C   0  0
   21.9439    8.1873    0.0000 O   0  0
   22.5268    8.7703    0.0000 C   0  0
   22.5268    9.5947    0.0000 C   0  0
   23.2407    8.3580    0.0000 O   0  0
   18.6701    5.8253    0.0000 C   0  0
   17.9507    6.2379    0.0000 C   0  0
   17.2312    5.8253    0.0000 C   0  0
   16.5117    6.2379    0.0000 C   0  0
   15.7922    5.8253    0.0000 C   0  0
   15.0727    6.2379    0.0000 C   0  0
   14.3533    5.8253    0.0000 C   0  0
   13.6338    6.2379    0.0000 C   0  0
   12.9143    5.8253    0.0000 C   0  0
   12.1948    6.2379    0.0000 C   0  0
   11.4753    5.8253    0.0000 C   0  0
   10.7558    6.2379    0.0000 C   0  0
   10.0364    5.8253    0.0000 C   0  0
    9.3169    6.2379    0.0000 C   0  0
    8.5974    5.8253    0.0000 C   0  0
    7.8779    6.2379    0.0000 C   0  0
    7.1584    5.8253    0.0000 C   0  0
    6.4390    6.2379    0.0000 C   0  0
    5.7195    5.8253    0.0000 C   0  0
    5.0000    6.2379    0.0000 C   0  0
   17.6549    7.3629    0.0000 C   0  0
   16.9354    6.9518    0.0000 C   0  0
   16.2159    7.3629    0.0000 C   0  0
   15.4964    6.9518    0.0000 C   0  0
   14.7769    7.3629    0.0000 C   0  0
   14.0575    6.9518    0.0000 C   0  0
   13.3380    7.3629    0.0000 C   0  0
   12.6185    7.3629    0.0000 C   0  0
   11.8990    6.9518    0.0000 C   0  0
   11.1795    7.3629    0.0000 C   0  0
   10.4601    6.9518    0.0000 C   0  0
    9.7406    7.3629    0.0000 C   0  0
    9.0211    6.9518    0.0000 C   0  0
    8.3016    7.3629    0.0000 C   0  0
    7.5821    6.9518    0.0000 C   0  0
    6.8627    7.3629    0.0000 C   0  0
   21.8079   10.0069    0.0000 C   0  0
   21.0884    9.5948    0.0000 C   0  0
   20.3689   10.0069    0.0000 C   0  0
   19.6494    9.5948    0.0000 C   0  0
   18.9300   10.0069    0.0000 C   0  0
   18.2105    9.5948    0.0000 C   0  0
   17.4910   10.0069    0.0000 C   0  0
   16.7715    9.5948    0.0000 C   0  0
   16.0520   10.0069    0.0000 C   0  0
   15.3325    9.5948    0.0000 C   0  0
   14.6131   10.0069    0.0000 C   0  0
   13.8936   10.0069    0.0000 C   0  0
   13.1741    9.5948    0.0000 C   0  0
   12.4546   10.0069    0.0000 C   0  0
   11.7351    9.5948    0.0000 C   0  0
   11.0157   10.0069    0.0000 C   0  0
   10.2962    9.5948    0.0000 C   0  0
    9.5767   10.0069    0.0000 C   0  0
    8.8572    9.5948    0.0000 C   0  0
    8.1377   10.0069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011784

> <Synonyms>
LMGL03011784

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011784

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24467

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2564    7.3676    0.0000 C   0  0
   20.5409    6.9556    0.0000 C   0  0  1  0  0  0
   19.8257    7.3676    0.0000 C   0  0
   19.1102    6.9556    0.0000 O   0  0
   18.3950    7.3676    0.0000 C   0  0
   18.3950    8.1943    0.0000 O   0  0
   20.1275    6.2403    0.0000 O   0  0
   19.4122    5.8269    0.0000 C   0  0
   19.4122    5.0000    0.0000 O   0  0
   18.6970    6.2403    0.0000 C   0  0
   17.6797    6.9556    0.0000 C   0  0
   21.2564    8.1936    0.0000 O   0  0
   21.8404    8.7777    0.0000 C   0  0
   21.8404    9.6037    0.0000 C   0  0
   22.5558    8.3646    0.0000 O   0  0
   17.9762    5.8269    0.0000 C   0  0
   17.2553    6.2403    0.0000 C   0  0
   16.5344    5.8269    0.0000 C   0  0
   15.8135    6.2403    0.0000 C   0  0
   15.0926    5.8269    0.0000 C   0  0
   14.3717    6.2403    0.0000 C   0  0
   13.6508    5.8269    0.0000 C   0  0
   12.9299    6.2403    0.0000 C   0  0
   12.2090    5.8269    0.0000 C   0  0
   11.4881    6.2403    0.0000 C   0  0
   10.7672    5.8269    0.0000 C   0  0
   10.0463    6.2403    0.0000 C   0  0
    9.3254    5.8269    0.0000 C   0  0
    8.6045    6.2403    0.0000 C   0  0
    7.8836    5.8269    0.0000 C   0  0
    7.1627    6.2403    0.0000 C   0  0
    6.4418    5.8269    0.0000 C   0  0
    5.7209    6.2403    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   16.9589    7.3676    0.0000 C   0  0
   16.2380    6.9556    0.0000 C   0  0
   15.5171    7.3676    0.0000 C   0  0
   14.7962    6.9556    0.0000 C   0  0
   14.0753    7.3676    0.0000 C   0  0
   13.3544    6.9556    0.0000 C   0  0
   12.6335    7.3676    0.0000 C   0  0
   11.9126    7.3676    0.0000 C   0  0
   11.1917    6.9556    0.0000 C   0  0
   10.4708    7.3676    0.0000 C   0  0
    9.7499    7.3676    0.0000 C   0  0
    9.0290    6.9556    0.0000 C   0  0
    8.3081    7.3676    0.0000 C   0  0
    7.5872    6.9556    0.0000 C   0  0
    6.8663    7.3676    0.0000 C   0  0
    6.1454    6.9556    0.0000 C   0  0
   21.1201   10.0168    0.0000 C   0  0
   20.3992    9.6038    0.0000 C   0  0
   19.6783   10.0168    0.0000 C   0  0
   18.9574    9.6038    0.0000 C   0  0
   18.2365   10.0168    0.0000 C   0  0
   17.5156    9.6038    0.0000 C   0  0
   16.7947   10.0168    0.0000 C   0  0
   16.0738    9.6038    0.0000 C   0  0
   15.3529   10.0168    0.0000 C   0  0
   14.6320    9.6038    0.0000 C   0  0
   13.9111   10.0168    0.0000 C   0  0
   13.1902   10.0168    0.0000 C   0  0
   12.4693    9.6038    0.0000 C   0  0
   11.7484   10.0168    0.0000 C   0  0
   11.0275    9.6038    0.0000 C   0  0
   10.3066   10.0168    0.0000 C   0  0
    9.5857    9.6038    0.0000 C   0  0
    8.8648   10.0168    0.0000 C   0  0
    8.1439    9.6038    0.0000 C   0  0
    7.4230   10.0168    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011785

> <Synonyms>
LMGL03011785

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011785

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24468

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7194    7.3956    0.0000 C   0  0
   19.9954    6.9788    0.0000 C   0  0  1  0  0  0
   19.2718    7.3956    0.0000 C   0  0
   18.5478    6.9788    0.0000 O   0  0
   17.8241    7.3956    0.0000 C   0  0
   17.8241    8.2321    0.0000 O   0  0
   19.5771    6.2550    0.0000 O   0  0
   18.8534    5.8367    0.0000 C   0  0
   18.8534    5.0000    0.0000 O   0  0
   18.1297    6.2550    0.0000 C   0  0
   17.1004    6.9788    0.0000 C   0  0
   20.7194    8.2314    0.0000 O   0  0
   21.3103    8.8224    0.0000 C   0  0
   21.3103    9.6582    0.0000 C   0  0
   22.0342    8.4044    0.0000 O   0  0
   17.4004    5.8367    0.0000 C   0  0
   16.6709    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2121    5.8367    0.0000 C   0  0
   14.4826    6.2550    0.0000 C   0  0
   13.7532    5.8367    0.0000 C   0  0
   13.0238    5.8367    0.0000 C   0  0
   12.2943    6.2550    0.0000 C   0  0
   11.5649    5.8367    0.0000 C   0  0
   10.8355    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3711    7.3956    0.0000 C   0  0
   15.6416    6.9788    0.0000 C   0  0
   14.9122    7.3956    0.0000 C   0  0
   14.1828    6.9788    0.0000 C   0  0
   13.4533    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8884    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5815   10.0761    0.0000 C   0  0
   19.8521    9.6583    0.0000 C   0  0
   19.1226   10.0761    0.0000 C   0  0
   18.3932    9.6583    0.0000 C   0  0
   17.6638   10.0761    0.0000 C   0  0
   16.9343    9.6583    0.0000 C   0  0
   16.2049   10.0761    0.0000 C   0  0
   15.4755    9.6583    0.0000 C   0  0
   14.7460   10.0761    0.0000 C   0  0
   14.0166    9.6583    0.0000 C   0  0
   13.2872   10.0761    0.0000 C   0  0
   12.5577   10.0761    0.0000 C   0  0
   11.8283    9.6583    0.0000 C   0  0
   11.0989   10.0761    0.0000 C   0  0
   10.3694    9.6583    0.0000 C   0  0
    9.6400   10.0761    0.0000 C   0  0
    8.9106    9.6583    0.0000 C   0  0
    8.1811   10.0761    0.0000 C   0  0
    7.4517    9.6583    0.0000 C   0  0
    6.7223   10.0761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011786

> <Synonyms>
LMGL03011786

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011786

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24469

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8931    7.3767    0.0000 C   0  0
   20.1748    6.9632    0.0000 C   0  0  1  0  0  0
   19.4569    7.3767    0.0000 C   0  0
   18.7386    6.9632    0.0000 O   0  0
   18.0206    7.3767    0.0000 C   0  0
   18.0206    8.2066    0.0000 O   0  0
   19.7598    6.2451    0.0000 O   0  0
   19.0417    5.8301    0.0000 C   0  0
   19.0417    5.0000    0.0000 O   0  0
   18.3238    6.2451    0.0000 C   0  0
   17.3026    6.9632    0.0000 C   0  0
   20.8931    8.2059    0.0000 O   0  0
   21.4794    8.7923    0.0000 C   0  0
   21.4794    9.6215    0.0000 C   0  0
   22.1975    8.3776    0.0000 O   0  0
   17.6002    5.8301    0.0000 C   0  0
   16.8765    6.2451    0.0000 C   0  0
   16.1528    5.8301    0.0000 C   0  0
   15.4291    5.8301    0.0000 C   0  0
   14.7054    6.2451    0.0000 C   0  0
   13.9818    5.8301    0.0000 C   0  0
   13.2581    5.8301    0.0000 C   0  0
   12.5344    6.2451    0.0000 C   0  0
   11.8107    5.8301    0.0000 C   0  0
   11.0870    5.8301    0.0000 C   0  0
   10.3633    6.2451    0.0000 C   0  0
    9.6396    5.8301    0.0000 C   0  0
    8.9159    5.8301    0.0000 C   0  0
    8.1923    6.2451    0.0000 C   0  0
    7.4686    5.8301    0.0000 C   0  0
    6.7449    6.2451    0.0000 C   0  0
    6.0212    5.8301    0.0000 C   0  0
    5.2975    6.2451    0.0000 C   0  0
   16.5790    7.3767    0.0000 C   0  0
   15.8553    6.9632    0.0000 C   0  0
   15.1316    7.3767    0.0000 C   0  0
   14.4079    6.9632    0.0000 C   0  0
   13.6842    7.3767    0.0000 C   0  0
   12.9606    6.9632    0.0000 C   0  0
   12.2369    7.3767    0.0000 C   0  0
   11.5132    6.9632    0.0000 C   0  0
   10.7895    7.3767    0.0000 C   0  0
   10.0658    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6184    6.9632    0.0000 C   0  0
    7.8947    7.3767    0.0000 C   0  0
    7.1711    6.9632    0.0000 C   0  0
    6.4474    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   20.7563   10.0362    0.0000 C   0  0
   20.0326    9.6216    0.0000 C   0  0
   19.3089   10.0362    0.0000 C   0  0
   18.5852    9.6216    0.0000 C   0  0
   17.8615   10.0362    0.0000 C   0  0
   17.1378    9.6216    0.0000 C   0  0
   16.4141   10.0362    0.0000 C   0  0
   15.6905    9.6216    0.0000 C   0  0
   14.9668   10.0362    0.0000 C   0  0
   14.2431    9.6216    0.0000 C   0  0
   13.5194   10.0362    0.0000 C   0  0
   12.7957   10.0362    0.0000 C   0  0
   12.0720    9.6216    0.0000 C   0  0
   11.3483   10.0362    0.0000 C   0  0
   10.6247    9.6216    0.0000 C   0  0
    9.9010   10.0362    0.0000 C   0  0
    9.1773    9.6216    0.0000 C   0  0
    8.4536   10.0362    0.0000 C   0  0
    7.7299    9.6216    0.0000 C   0  0
    7.0062   10.0362    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011787

> <Synonyms>
LMGL03011787

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011787

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24470

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5830    7.3719    0.0000 C   0  0
   20.8662    6.9592    0.0000 C   0  0  1  0  0  0
   20.1497    7.3719    0.0000 C   0  0
   19.4329    6.9592    0.0000 O   0  0
   18.7164    7.3719    0.0000 C   0  0
   18.7164    8.2001    0.0000 O   0  0
   20.4521    6.2426    0.0000 O   0  0
   19.7355    5.8284    0.0000 C   0  0
   19.7355    5.0000    0.0000 O   0  0
   19.0190    6.2426    0.0000 C   0  0
   17.9998    6.9592    0.0000 C   0  0
   21.5830    8.1994    0.0000 O   0  0
   22.1681    8.7846    0.0000 C   0  0
   22.1681    9.6122    0.0000 C   0  0
   22.8848    8.3708    0.0000 O   0  0
   18.2969    5.8284    0.0000 C   0  0
   17.5746    6.2426    0.0000 C   0  0
   16.8524    5.8284    0.0000 C   0  0
   16.1302    6.2426    0.0000 C   0  0
   15.4080    5.8284    0.0000 C   0  0
   14.6858    6.2426    0.0000 C   0  0
   13.9635    6.2426    0.0000 C   0  0
   13.2413    5.8284    0.0000 C   0  0
   12.5191    6.2426    0.0000 C   0  0
   11.7969    6.2426    0.0000 C   0  0
   11.0747    5.8284    0.0000 C   0  0
   10.3524    6.2426    0.0000 C   0  0
    9.6302    6.2426    0.0000 C   0  0
    8.9080    5.8284    0.0000 C   0  0
    8.1858    6.2426    0.0000 C   0  0
    7.4636    5.8284    0.0000 C   0  0
    6.7414    6.2426    0.0000 C   0  0
    6.0191    5.8284    0.0000 C   0  0
   17.2777    7.3719    0.0000 C   0  0
   16.5555    6.9592    0.0000 C   0  0
   15.8333    7.3719    0.0000 C   0  0
   15.1111    6.9592    0.0000 C   0  0
   14.3888    7.3719    0.0000 C   0  0
   13.6666    6.9592    0.0000 C   0  0
   12.9444    7.3719    0.0000 C   0  0
   12.2222    6.9592    0.0000 C   0  0
   11.5000    7.3719    0.0000 C   0  0
   10.7778    6.9592    0.0000 C   0  0
   10.0555    7.3719    0.0000 C   0  0
    9.3333    6.9592    0.0000 C   0  0
    8.6111    7.3719    0.0000 C   0  0
    7.8889    6.9592    0.0000 C   0  0
    7.1667    7.3719    0.0000 C   0  0
    6.4444    6.9592    0.0000 C   0  0
    5.7222    7.3719    0.0000 C   0  0
    5.0000    6.9592    0.0000 C   0  0
   21.4465   10.0259    0.0000 C   0  0
   20.7243    9.6123    0.0000 C   0  0
   20.0021   10.0259    0.0000 C   0  0
   19.2799    9.6123    0.0000 C   0  0
   18.5577   10.0259    0.0000 C   0  0
   17.8354    9.6123    0.0000 C   0  0
   17.1132   10.0259    0.0000 C   0  0
   16.3910    9.6123    0.0000 C   0  0
   15.6688   10.0259    0.0000 C   0  0
   14.9466    9.6123    0.0000 C   0  0
   14.2243   10.0259    0.0000 C   0  0
   13.5021   10.0259    0.0000 C   0  0
   12.7799    9.6123    0.0000 C   0  0
   12.0577   10.0259    0.0000 C   0  0
   11.3355    9.6123    0.0000 C   0  0
   10.6132   10.0259    0.0000 C   0  0
    9.8910    9.6123    0.0000 C   0  0
    9.1688   10.0259    0.0000 C   0  0
    8.4466    9.6123    0.0000 C   0  0
    7.7244   10.0259    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011788

> <Synonyms>
LMGL03011788

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011788

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24471

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5828    7.3719    0.0000 C   0  0
   20.8660    6.9592    0.0000 C   0  0  1  0  0  0
   20.1496    7.3719    0.0000 C   0  0
   19.4328    6.9592    0.0000 O   0  0
   18.7163    7.3719    0.0000 C   0  0
   18.7163    8.2001    0.0000 O   0  0
   20.4519    6.2426    0.0000 O   0  0
   19.7353    5.8284    0.0000 C   0  0
   19.7353    5.0000    0.0000 O   0  0
   19.0188    6.2426    0.0000 C   0  0
   17.9997    6.9592    0.0000 C   0  0
   21.5828    8.1994    0.0000 O   0  0
   22.1679    8.7846    0.0000 C   0  0
   22.1679    9.6121    0.0000 C   0  0
   22.8846    8.3707    0.0000 O   0  0
   18.2967    5.8284    0.0000 C   0  0
   17.5745    6.2426    0.0000 C   0  0
   16.8523    5.8284    0.0000 C   0  0
   16.1301    6.2426    0.0000 C   0  0
   15.4078    5.8284    0.0000 C   0  0
   14.6856    6.2426    0.0000 C   0  0
   13.9634    5.8284    0.0000 C   0  0
   13.2412    6.2426    0.0000 C   0  0
   12.5190    5.8284    0.0000 C   0  0
   11.7968    5.8284    0.0000 C   0  0
   11.0746    6.2426    0.0000 C   0  0
   10.3524    5.8284    0.0000 C   0  0
    9.6302    5.8284    0.0000 C   0  0
    8.9080    6.2426    0.0000 C   0  0
    8.1857    5.8284    0.0000 C   0  0
    7.4635    6.2426    0.0000 C   0  0
    6.7413    5.8284    0.0000 C   0  0
    6.0191    6.2426    0.0000 C   0  0
   17.2776    7.3719    0.0000 C   0  0
   16.5554    6.9592    0.0000 C   0  0
   15.8331    7.3719    0.0000 C   0  0
   15.1109    6.9592    0.0000 C   0  0
   14.3887    7.3719    0.0000 C   0  0
   13.6665    6.9592    0.0000 C   0  0
   12.9443    7.3719    0.0000 C   0  0
   12.2221    6.9592    0.0000 C   0  0
   11.4999    7.3719    0.0000 C   0  0
   10.7777    7.3719    0.0000 C   0  0
   10.0555    6.9592    0.0000 C   0  0
    9.3333    7.3719    0.0000 C   0  0
    8.6110    6.9592    0.0000 C   0  0
    7.8888    7.3719    0.0000 C   0  0
    7.1666    6.9592    0.0000 C   0  0
    6.4444    7.3719    0.0000 C   0  0
    5.7222    6.9592    0.0000 C   0  0
    5.0000    7.3719    0.0000 C   0  0
   21.4463   10.0259    0.0000 C   0  0
   20.7241    9.6122    0.0000 C   0  0
   20.0019   10.0259    0.0000 C   0  0
   19.2797    9.6122    0.0000 C   0  0
   18.5575   10.0259    0.0000 C   0  0
   17.8353    9.6122    0.0000 C   0  0
   17.1131   10.0259    0.0000 C   0  0
   16.3909    9.6122    0.0000 C   0  0
   15.6686   10.0259    0.0000 C   0  0
   14.9464    9.6122    0.0000 C   0  0
   14.2242   10.0259    0.0000 C   0  0
   13.5020   10.0259    0.0000 C   0  0
   12.7798    9.6122    0.0000 C   0  0
   12.0576   10.0259    0.0000 C   0  0
   11.3354    9.6122    0.0000 C   0  0
   10.6132   10.0259    0.0000 C   0  0
    9.8910    9.6122    0.0000 C   0  0
    9.1688   10.0259    0.0000 C   0  0
    8.4465    9.6122    0.0000 C   0  0
    7.7243   10.0259    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011789

> <Synonyms>
LMGL03011789

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011789

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24472

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1076    7.3857    0.0000 C   0  0
   21.3866    6.9707    0.0000 C   0  0  1  0  0  0
   20.6659    7.3857    0.0000 C   0  0
   19.9450    6.9707    0.0000 O   0  0
   19.2243    7.3857    0.0000 C   0  0
   19.2243    8.2188    0.0000 O   0  0
   20.9700    6.2499    0.0000 O   0  0
   20.2493    5.8333    0.0000 C   0  0
   20.2493    5.0000    0.0000 O   0  0
   19.5286    6.2499    0.0000 C   0  0
   18.5035    6.9707    0.0000 C   0  0
   22.1076    8.2181    0.0000 O   0  0
   22.6961    8.8067    0.0000 C   0  0
   22.6961    9.6391    0.0000 C   0  0
   23.4170    8.3904    0.0000 O   0  0
   18.8022    5.8333    0.0000 C   0  0
   18.0758    6.2499    0.0000 C   0  0
   17.3494    5.8333    0.0000 C   0  0
   16.6229    6.2499    0.0000 C   0  0
   15.8965    5.8333    0.0000 C   0  0
   15.1701    6.2499    0.0000 C   0  0
   14.4436    5.8333    0.0000 C   0  0
   13.7172    6.2499    0.0000 C   0  0
   12.9908    6.2499    0.0000 C   0  0
   12.2643    5.8333    0.0000 C   0  0
   11.5379    6.2499    0.0000 C   0  0
   10.8115    6.2499    0.0000 C   0  0
   10.0850    5.8333    0.0000 C   0  0
    9.3586    6.2499    0.0000 C   0  0
    8.6322    6.2499    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.7772    7.3857    0.0000 C   0  0
   17.0507    6.9707    0.0000 C   0  0
   16.3243    7.3857    0.0000 C   0  0
   15.5979    6.9707    0.0000 C   0  0
   14.8714    7.3857    0.0000 C   0  0
   14.1450    6.9707    0.0000 C   0  0
   13.4186    7.3857    0.0000 C   0  0
   12.6921    7.3857    0.0000 C   0  0
   11.9657    6.9707    0.0000 C   0  0
   11.2393    7.3857    0.0000 C   0  0
   10.5128    6.9707    0.0000 C   0  0
    9.7864    7.3857    0.0000 C   0  0
    9.0600    6.9707    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6071    6.9707    0.0000 C   0  0
   21.9703   10.0553    0.0000 C   0  0
   21.2439    9.6392    0.0000 C   0  0
   20.5174   10.0553    0.0000 C   0  0
   19.7910    9.6392    0.0000 C   0  0
   19.0646   10.0553    0.0000 C   0  0
   18.3381    9.6392    0.0000 C   0  0
   17.6117   10.0553    0.0000 C   0  0
   16.8853    9.6392    0.0000 C   0  0
   16.1588    9.6392    0.0000 C   0  0
   15.4324   10.0553    0.0000 C   0  0
   14.7060    9.6392    0.0000 C   0  0
   13.9795    9.6392    0.0000 C   0  0
   13.2531   10.0553    0.0000 C   0  0
   12.5267    9.6392    0.0000 C   0  0
   11.8002    9.6392    0.0000 C   0  0
   11.0738   10.0553    0.0000 C   0  0
   10.3474    9.6392    0.0000 C   0  0
    9.6209   10.0553    0.0000 C   0  0
    8.8945    9.6392    0.0000 C   0  0
    8.1681   10.0553    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011790

> <Synonyms>
LMGL03011790

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011790

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24473

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0746    7.3811    0.0000 C   0  0
   21.3550    6.9668    0.0000 C   0  0  1  0  0  0
   20.6357    7.3811    0.0000 C   0  0
   19.9161    6.9668    0.0000 O   0  0
   19.1968    7.3811    0.0000 C   0  0
   19.1968    8.2126    0.0000 O   0  0
   20.9392    6.2475    0.0000 O   0  0
   20.2198    5.8317    0.0000 C   0  0
   20.2198    5.0000    0.0000 O   0  0
   19.5005    6.2475    0.0000 C   0  0
   18.4774    6.9668    0.0000 C   0  0
   22.0746    8.2119    0.0000 O   0  0
   22.6620    8.7994    0.0000 C   0  0
   22.6620    9.6301    0.0000 C   0  0
   23.3814    8.3839    0.0000 O   0  0
   18.7756    5.8317    0.0000 C   0  0
   18.0506    6.2475    0.0000 C   0  0
   17.3255    5.8317    0.0000 C   0  0
   16.6005    6.2475    0.0000 C   0  0
   15.8755    5.8317    0.0000 C   0  0
   15.1504    6.2475    0.0000 C   0  0
   14.4254    5.8317    0.0000 C   0  0
   13.7004    6.2475    0.0000 C   0  0
   12.9753    5.8317    0.0000 C   0  0
   12.2503    6.2475    0.0000 C   0  0
   11.5253    5.8317    0.0000 C   0  0
   10.8002    5.8317    0.0000 C   0  0
   10.0752    6.2475    0.0000 C   0  0
    9.3502    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9001    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.7525    7.3811    0.0000 C   0  0
   17.0275    6.9668    0.0000 C   0  0
   16.3024    7.3811    0.0000 C   0  0
   15.5774    6.9668    0.0000 C   0  0
   14.8524    7.3811    0.0000 C   0  0
   14.1273    6.9668    0.0000 C   0  0
   13.4023    7.3811    0.0000 C   0  0
   12.6773    7.3811    0.0000 C   0  0
   11.9522    6.9668    0.0000 C   0  0
   11.2272    7.3811    0.0000 C   0  0
   10.5022    7.3811    0.0000 C   0  0
    9.7771    6.9668    0.0000 C   0  0
    9.0521    7.3811    0.0000 C   0  0
    8.3271    6.9668    0.0000 C   0  0
    7.6021    7.3811    0.0000 C   0  0
   21.9375   10.0455    0.0000 C   0  0
   21.2125    9.6302    0.0000 C   0  0
   20.4875   10.0455    0.0000 C   0  0
   19.7624    9.6302    0.0000 C   0  0
   19.0374   10.0455    0.0000 C   0  0
   18.3124    9.6302    0.0000 C   0  0
   17.5873   10.0455    0.0000 C   0  0
   16.8623    9.6302    0.0000 C   0  0
   16.1373    9.6302    0.0000 C   0  0
   15.4122   10.0455    0.0000 C   0  0
   14.6872    9.6302    0.0000 C   0  0
   13.9622    9.6302    0.0000 C   0  0
   13.2372   10.0455    0.0000 C   0  0
   12.5121    9.6302    0.0000 C   0  0
   11.7871    9.6302    0.0000 C   0  0
   11.0621   10.0455    0.0000 C   0  0
   10.3370    9.6302    0.0000 C   0  0
    9.6120   10.0455    0.0000 C   0  0
    8.8870    9.6302    0.0000 C   0  0
    8.1619   10.0455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011791

> <Synonyms>
LMGL03011791

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011791

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24474

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9758    7.3673    0.0000 C   0  0
   21.2604    6.9555    0.0000 C   0  0  1  0  0  0
   20.5452    7.3673    0.0000 C   0  0
   19.8298    6.9555    0.0000 O   0  0
   19.1147    7.3673    0.0000 C   0  0
   19.1147    8.1940    0.0000 O   0  0
   20.8470    6.2402    0.0000 O   0  0
   20.1318    5.8269    0.0000 C   0  0
   20.1318    5.0000    0.0000 O   0  0
   19.4166    6.2402    0.0000 C   0  0
   18.3995    6.9555    0.0000 C   0  0
   21.9758    8.1933    0.0000 O   0  0
   22.5598    8.7774    0.0000 C   0  0
   22.5598    9.6033    0.0000 C   0  0
   23.2751    8.3643    0.0000 O   0  0
   18.6959    5.8269    0.0000 C   0  0
   17.9751    6.2402    0.0000 C   0  0
   17.2542    5.8269    0.0000 C   0  0
   16.5334    6.2402    0.0000 C   0  0
   15.8125    5.8269    0.0000 C   0  0
   15.0917    6.2402    0.0000 C   0  0
   14.3709    5.8269    0.0000 C   0  0
   13.6500    6.2402    0.0000 C   0  0
   12.9292    5.8269    0.0000 C   0  0
   12.2084    6.2402    0.0000 C   0  0
   11.4875    5.8269    0.0000 C   0  0
   10.7667    6.2402    0.0000 C   0  0
   10.0459    5.8269    0.0000 C   0  0
    9.3250    6.2402    0.0000 C   0  0
    8.6042    5.8269    0.0000 C   0  0
    7.8833    6.2402    0.0000 C   0  0
    7.1625    5.8269    0.0000 C   0  0
    6.4417    6.2402    0.0000 C   0  0
    5.7208    5.8269    0.0000 C   0  0
    5.0000    6.2402    0.0000 C   0  0
   17.6787    7.3673    0.0000 C   0  0
   16.9579    6.9555    0.0000 C   0  0
   16.2370    7.3673    0.0000 C   0  0
   15.5162    6.9555    0.0000 C   0  0
   14.7954    7.3673    0.0000 C   0  0
   14.0745    6.9555    0.0000 C   0  0
   13.3537    7.3673    0.0000 C   0  0
   12.6329    6.9555    0.0000 C   0  0
   11.9120    7.3673    0.0000 C   0  0
   11.1912    6.9555    0.0000 C   0  0
   10.4703    7.3673    0.0000 C   0  0
    9.7495    6.9555    0.0000 C   0  0
    9.0287    7.3673    0.0000 C   0  0
    8.3078    6.9555    0.0000 C   0  0
    7.5870    7.3673    0.0000 C   0  0
    6.8662    6.9555    0.0000 C   0  0
   21.8395   10.0163    0.0000 C   0  0
   21.1187    9.6034    0.0000 C   0  0
   20.3979   10.0163    0.0000 C   0  0
   19.6770    9.6034    0.0000 C   0  0
   18.9562   10.0163    0.0000 C   0  0
   18.2354    9.6034    0.0000 C   0  0
   17.5145   10.0163    0.0000 C   0  0
   16.7937    9.6034    0.0000 C   0  0
   16.0729    9.6034    0.0000 C   0  0
   15.3520   10.0163    0.0000 C   0  0
   14.6312    9.6034    0.0000 C   0  0
   13.9103    9.6034    0.0000 C   0  0
   13.1895   10.0163    0.0000 C   0  0
   12.4687    9.6034    0.0000 C   0  0
   11.7478    9.6034    0.0000 C   0  0
   11.0270   10.0163    0.0000 C   0  0
   10.3062    9.6034    0.0000 C   0  0
    9.5853   10.0163    0.0000 C   0  0
    8.8645    9.6034    0.0000 C   0  0
    8.1436   10.0163    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011792

> <Synonyms>
LMGL03011792

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011792

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24475

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2875    7.3721    0.0000 C   0  0
   20.5706    6.9594    0.0000 C   0  0  1  0  0  0
   19.8541    7.3721    0.0000 C   0  0
   19.1372    6.9594    0.0000 O   0  0
   18.4206    7.3721    0.0000 C   0  0
   18.4206    8.2004    0.0000 O   0  0
   20.1564    6.2427    0.0000 O   0  0
   19.4398    5.8285    0.0000 C   0  0
   19.4398    5.0000    0.0000 O   0  0
   18.7232    6.2427    0.0000 C   0  0
   17.7040    6.9594    0.0000 C   0  0
   21.2875    8.1997    0.0000 O   0  0
   21.8726    8.7849    0.0000 C   0  0
   21.8726    9.6126    0.0000 C   0  0
   22.5894    8.3710    0.0000 O   0  0
   18.0010    5.8285    0.0000 C   0  0
   17.2787    6.2427    0.0000 C   0  0
   16.5565    5.8285    0.0000 C   0  0
   15.8342    6.2427    0.0000 C   0  0
   15.1119    5.8285    0.0000 C   0  0
   14.3896    6.2427    0.0000 C   0  0
   13.6673    5.8285    0.0000 C   0  0
   12.9451    6.2427    0.0000 C   0  0
   12.2228    5.8285    0.0000 C   0  0
   11.5005    6.2427    0.0000 C   0  0
   10.7782    5.8285    0.0000 C   0  0
   10.0560    6.2427    0.0000 C   0  0
    9.3337    5.8285    0.0000 C   0  0
    8.6114    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1668    6.2427    0.0000 C   0  0
    6.4446    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   16.9818    7.3721    0.0000 C   0  0
   16.2595    6.9594    0.0000 C   0  0
   15.5372    7.3721    0.0000 C   0  0
   14.8150    6.9594    0.0000 C   0  0
   14.0927    7.3721    0.0000 C   0  0
   13.3704    6.9594    0.0000 C   0  0
   12.6481    7.3721    0.0000 C   0  0
   11.9259    7.3721    0.0000 C   0  0
   11.2036    6.9594    0.0000 C   0  0
   10.4813    7.3721    0.0000 C   0  0
    9.7590    6.9594    0.0000 C   0  0
    9.0367    7.3721    0.0000 C   0  0
    8.3145    6.9594    0.0000 C   0  0
    7.5922    7.3721    0.0000 C   0  0
    6.8699    6.9594    0.0000 C   0  0
    6.1476    7.3721    0.0000 C   0  0
   21.1510   10.0264    0.0000 C   0  0
   20.4287    9.6127    0.0000 C   0  0
   19.7064   10.0264    0.0000 C   0  0
   18.9841    9.6127    0.0000 C   0  0
   18.2618   10.0264    0.0000 C   0  0
   17.5396    9.6127    0.0000 C   0  0
   16.8173   10.0264    0.0000 C   0  0
   16.0950    9.6127    0.0000 C   0  0
   15.3727    9.6127    0.0000 C   0  0
   14.6505   10.0264    0.0000 C   0  0
   13.9282    9.6127    0.0000 C   0  0
   13.2059    9.6127    0.0000 C   0  0
   12.4836   10.0264    0.0000 C   0  0
   11.7613    9.6127    0.0000 C   0  0
   11.0391    9.6127    0.0000 C   0  0
   10.3168   10.0264    0.0000 C   0  0
    9.5945    9.6127    0.0000 C   0  0
    8.8722   10.0264    0.0000 C   0  0
    8.1499    9.6127    0.0000 C   0  0
    7.4277   10.0264    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011793

> <Synonyms>
LMGL03011793

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011793

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24476

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7503    7.4003    0.0000 C   0  0
   20.0249    6.9827    0.0000 C   0  0  1  0  0  0
   19.2998    7.4003    0.0000 C   0  0
   18.5744    6.9827    0.0000 O   0  0
   17.8494    7.4003    0.0000 C   0  0
   17.8494    8.2385    0.0000 O   0  0
   19.6058    6.2575    0.0000 O   0  0
   18.8806    5.8384    0.0000 C   0  0
   18.8806    5.0000    0.0000 O   0  0
   18.1555    6.2575    0.0000 C   0  0
   17.1242    6.9827    0.0000 C   0  0
   20.7503    8.2377    0.0000 O   0  0
   21.3424    8.8299    0.0000 C   0  0
   21.3424    9.6674    0.0000 C   0  0
   22.0677    8.4111    0.0000 O   0  0
   17.4247    5.8384    0.0000 C   0  0
   16.6939    6.2575    0.0000 C   0  0
   15.9630    5.8384    0.0000 C   0  0
   15.2321    5.8384    0.0000 C   0  0
   14.5013    6.2575    0.0000 C   0  0
   13.7704    5.8384    0.0000 C   0  0
   13.0395    5.8384    0.0000 C   0  0
   12.3087    6.2575    0.0000 C   0  0
   11.5778    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1161    6.2575    0.0000 C   0  0
    9.3852    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9235    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3934    7.4003    0.0000 C   0  0
   15.6625    6.9827    0.0000 C   0  0
   14.9317    7.4003    0.0000 C   0  0
   14.2008    6.9827    0.0000 C   0  0
   13.4699    7.4003    0.0000 C   0  0
   12.7391    6.9827    0.0000 C   0  0
   12.0082    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5465    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3539    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8921    6.9827    0.0000 C   0  0
    6.1613    7.4003    0.0000 C   0  0
    5.4304    6.9827    0.0000 C   0  0
   20.6121   10.0861    0.0000 C   0  0
   19.8813    9.6675    0.0000 C   0  0
   19.1504   10.0861    0.0000 C   0  0
   18.4195    9.6675    0.0000 C   0  0
   17.6887   10.0861    0.0000 C   0  0
   16.9578    9.6675    0.0000 C   0  0
   16.2269   10.0861    0.0000 C   0  0
   15.4961    9.6675    0.0000 C   0  0
   14.7652    9.6675    0.0000 C   0  0
   14.0343   10.0861    0.0000 C   0  0
   13.3035    9.6675    0.0000 C   0  0
   12.5726    9.6675    0.0000 C   0  0
   11.8417   10.0861    0.0000 C   0  0
   11.1109    9.6675    0.0000 C   0  0
   10.3800    9.6675    0.0000 C   0  0
    9.6491   10.0861    0.0000 C   0  0
    8.9183    9.6675    0.0000 C   0  0
    8.1874   10.0861    0.0000 C   0  0
    7.4565    9.6675    0.0000 C   0  0
    6.7257   10.0861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011794

> <Synonyms>
LMGL03011794

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011794

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24477

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7501    7.4003    0.0000 C   0  0
   20.0247    6.9827    0.0000 C   0  0  1  0  0  0
   19.2996    7.4003    0.0000 C   0  0
   18.5743    6.9827    0.0000 O   0  0
   17.8492    7.4003    0.0000 C   0  0
   17.8492    8.2384    0.0000 O   0  0
   19.6056    6.2575    0.0000 O   0  0
   18.8804    5.8384    0.0000 C   0  0
   18.8804    5.0000    0.0000 O   0  0
   18.1553    6.2575    0.0000 C   0  0
   17.1240    6.9827    0.0000 C   0  0
   20.7501    8.2377    0.0000 O   0  0
   21.3422    8.8299    0.0000 C   0  0
   21.3422    9.6673    0.0000 C   0  0
   22.0675    8.4111    0.0000 O   0  0
   17.4246    5.8384    0.0000 C   0  0
   16.6937    6.2575    0.0000 C   0  0
   15.9629    5.8384    0.0000 C   0  0
   15.2320    5.8384    0.0000 C   0  0
   14.5011    6.2575    0.0000 C   0  0
   13.7703    5.8384    0.0000 C   0  0
   13.0394    5.8384    0.0000 C   0  0
   12.3086    6.2575    0.0000 C   0  0
   11.5777    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3851    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8384    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   16.3933    7.4003    0.0000 C   0  0
   15.6624    6.9827    0.0000 C   0  0
   14.9315    7.4003    0.0000 C   0  0
   14.2007    6.9827    0.0000 C   0  0
   13.4698    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0081    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5464    6.9827    0.0000 C   0  0
    9.8155    7.4003    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3538    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8921    7.4003    0.0000 C   0  0
    6.1613    6.9827    0.0000 C   0  0
    5.4304    7.4003    0.0000 C   0  0
   20.6119   10.0861    0.0000 C   0  0
   19.8811    9.6674    0.0000 C   0  0
   19.1502   10.0861    0.0000 C   0  0
   18.4194    9.6674    0.0000 C   0  0
   17.6885   10.0861    0.0000 C   0  0
   16.9576    9.6674    0.0000 C   0  0
   16.2268   10.0861    0.0000 C   0  0
   15.4959    9.6674    0.0000 C   0  0
   14.7651    9.6674    0.0000 C   0  0
   14.0342   10.0861    0.0000 C   0  0
   13.3034    9.6674    0.0000 C   0  0
   12.5725    9.6674    0.0000 C   0  0
   11.8416   10.0861    0.0000 C   0  0
   11.1108    9.6674    0.0000 C   0  0
   10.3799    9.6674    0.0000 C   0  0
    9.6491   10.0861    0.0000 C   0  0
    8.9182    9.6674    0.0000 C   0  0
    8.1874   10.0861    0.0000 C   0  0
    7.4565    9.6674    0.0000 C   0  0
    6.7256   10.0861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011795

> <Synonyms>
LMGL03011795

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011795

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24478

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9234    7.3812    0.0000 C   0  0
   20.2038    6.9669    0.0000 C   0  0  1  0  0  0
   19.4845    7.3812    0.0000 C   0  0
   18.7648    6.9669    0.0000 O   0  0
   18.0455    7.3812    0.0000 C   0  0
   18.0455    8.2128    0.0000 O   0  0
   19.7880    6.2475    0.0000 O   0  0
   19.0685    5.8317    0.0000 C   0  0
   19.0685    5.0000    0.0000 O   0  0
   18.3492    6.2475    0.0000 C   0  0
   17.3261    6.9669    0.0000 C   0  0
   20.9234    8.2121    0.0000 O   0  0
   21.5108    8.7996    0.0000 C   0  0
   21.5108    9.6304    0.0000 C   0  0
   22.2303    8.3841    0.0000 O   0  0
   17.6242    5.8317    0.0000 C   0  0
   16.8992    6.2475    0.0000 C   0  0
   16.1741    5.8317    0.0000 C   0  0
   15.4490    6.2475    0.0000 C   0  0
   14.7240    5.8317    0.0000 C   0  0
   13.9989    6.2475    0.0000 C   0  0
   13.2738    6.2475    0.0000 C   0  0
   12.5488    5.8317    0.0000 C   0  0
   11.8237    6.2475    0.0000 C   0  0
   11.0986    6.2475    0.0000 C   0  0
   10.3736    5.8317    0.0000 C   0  0
    9.6485    6.2475    0.0000 C   0  0
    8.9234    6.2475    0.0000 C   0  0
    8.1984    5.8317    0.0000 C   0  0
    7.4733    6.2475    0.0000 C   0  0
    6.7482    5.8317    0.0000 C   0  0
    6.0232    6.2475    0.0000 C   0  0
    5.2981    5.8317    0.0000 C   0  0
   16.6011    7.3812    0.0000 C   0  0
   15.8760    6.9669    0.0000 C   0  0
   15.1510    7.3812    0.0000 C   0  0
   14.4259    6.9669    0.0000 C   0  0
   13.7008    7.3812    0.0000 C   0  0
   12.9758    6.9669    0.0000 C   0  0
   12.2507    7.3812    0.0000 C   0  0
   11.5256    6.9669    0.0000 C   0  0
   10.8005    7.3812    0.0000 C   0  0
   10.0755    6.9669    0.0000 C   0  0
    9.3504    7.3812    0.0000 C   0  0
    8.6253    6.9669    0.0000 C   0  0
    7.9003    7.3812    0.0000 C   0  0
    7.1752    6.9669    0.0000 C   0  0
    6.4501    7.3812    0.0000 C   0  0
    5.7251    6.9669    0.0000 C   0  0
    5.0000    7.3812    0.0000 C   0  0
   20.7864   10.0458    0.0000 C   0  0
   20.0613    9.6305    0.0000 C   0  0
   19.3362   10.0458    0.0000 C   0  0
   18.6111    9.6305    0.0000 C   0  0
   17.8861   10.0458    0.0000 C   0  0
   17.1610    9.6305    0.0000 C   0  0
   16.4359   10.0458    0.0000 C   0  0
   15.7109    9.6305    0.0000 C   0  0
   14.9858    9.6305    0.0000 C   0  0
   14.2607   10.0458    0.0000 C   0  0
   13.5357    9.6305    0.0000 C   0  0
   12.8106    9.6305    0.0000 C   0  0
   12.0855   10.0458    0.0000 C   0  0
   11.3605    9.6305    0.0000 C   0  0
   10.6354    9.6305    0.0000 C   0  0
    9.9103   10.0458    0.0000 C   0  0
    9.1853    9.6305    0.0000 C   0  0
    8.4602   10.0458    0.0000 C   0  0
    7.7351    9.6305    0.0000 C   0  0
    7.0101   10.0458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011796

> <Synonyms>
LMGL03011796

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011796

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24479

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6142    7.3763    0.0000 C   0  0
   20.8961    6.9629    0.0000 C   0  0  1  0  0  0
   20.1782    7.3763    0.0000 C   0  0
   19.4601    6.9629    0.0000 O   0  0
   18.7422    7.3763    0.0000 C   0  0
   18.7422    8.2061    0.0000 O   0  0
   20.4811    6.2450    0.0000 O   0  0
   19.7632    5.8300    0.0000 C   0  0
   19.7632    5.0000    0.0000 O   0  0
   19.0453    6.2450    0.0000 C   0  0
   18.0243    6.9629    0.0000 C   0  0
   21.6142    8.2054    0.0000 O   0  0
   22.2004    8.7917    0.0000 C   0  0
   22.2004    9.6208    0.0000 C   0  0
   22.9184    8.3771    0.0000 O   0  0
   18.3218    5.8300    0.0000 C   0  0
   17.5983    6.2450    0.0000 C   0  0
   16.8747    5.8300    0.0000 C   0  0
   16.1511    6.2450    0.0000 C   0  0
   15.4275    5.8300    0.0000 C   0  0
   14.7040    6.2450    0.0000 C   0  0
   13.9804    5.8300    0.0000 C   0  0
   13.2568    6.2450    0.0000 C   0  0
   12.5332    5.8300    0.0000 C   0  0
   11.8097    5.8300    0.0000 C   0  0
   11.0861    6.2450    0.0000 C   0  0
   10.3625    5.8300    0.0000 C   0  0
    9.6389    5.8300    0.0000 C   0  0
    8.9153    6.2450    0.0000 C   0  0
    8.1918    5.8300    0.0000 C   0  0
    7.4682    6.2450    0.0000 C   0  0
    6.7446    5.8300    0.0000 C   0  0
    6.0210    6.2450    0.0000 C   0  0
   17.3008    7.3763    0.0000 C   0  0
   16.5772    6.9629    0.0000 C   0  0
   15.8536    7.3763    0.0000 C   0  0
   15.1301    6.9629    0.0000 C   0  0
   14.4065    7.3763    0.0000 C   0  0
   13.6829    6.9629    0.0000 C   0  0
   12.9593    7.3763    0.0000 C   0  0
   12.2358    6.9629    0.0000 C   0  0
   11.5122    7.3763    0.0000 C   0  0
   10.7886    6.9629    0.0000 C   0  0
   10.0650    7.3763    0.0000 C   0  0
    9.3415    6.9629    0.0000 C   0  0
    8.6179    7.3763    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3763    0.0000 C   0  0
    6.4472    6.9629    0.0000 C   0  0
    5.7236    7.3763    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4774   10.0354    0.0000 C   0  0
   20.7539    9.6209    0.0000 C   0  0
   20.0303   10.0354    0.0000 C   0  0
   19.3067    9.6209    0.0000 C   0  0
   18.5831   10.0354    0.0000 C   0  0
   17.8595    9.6209    0.0000 C   0  0
   17.1360   10.0354    0.0000 C   0  0
   16.4124    9.6209    0.0000 C   0  0
   15.6888    9.6209    0.0000 C   0  0
   14.9652   10.0354    0.0000 C   0  0
   14.2417    9.6209    0.0000 C   0  0
   13.5181    9.6209    0.0000 C   0  0
   12.7945   10.0354    0.0000 C   0  0
   12.0709    9.6209    0.0000 C   0  0
   11.3474    9.6209    0.0000 C   0  0
   10.6238   10.0354    0.0000 C   0  0
    9.9002    9.6209    0.0000 C   0  0
    9.1766   10.0354    0.0000 C   0  0
    8.4531    9.6209    0.0000 C   0  0
    7.7295   10.0354    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011797

> <Synonyms>
LMGL03011797

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011797

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24480

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6140    7.3763    0.0000 C   0  0
   20.8959    6.9629    0.0000 C   0  0  1  0  0  0
   20.1780    7.3763    0.0000 C   0  0
   19.4599    6.9629    0.0000 O   0  0
   18.7420    7.3763    0.0000 C   0  0
   18.7420    8.2061    0.0000 O   0  0
   20.4809    6.2449    0.0000 O   0  0
   19.7630    5.8300    0.0000 C   0  0
   19.7630    5.0000    0.0000 O   0  0
   19.0451    6.2449    0.0000 C   0  0
   18.0241    6.9629    0.0000 C   0  0
   21.6140    8.2054    0.0000 O   0  0
   22.2002    8.7917    0.0000 C   0  0
   22.2002    9.6208    0.0000 C   0  0
   22.9182    8.3770    0.0000 O   0  0
   18.3217    5.8300    0.0000 C   0  0
   17.5981    6.2449    0.0000 C   0  0
   16.8745    5.8300    0.0000 C   0  0
   16.1510    6.2449    0.0000 C   0  0
   15.4274    5.8300    0.0000 C   0  0
   14.7038    6.2449    0.0000 C   0  0
   13.9803    5.8300    0.0000 C   0  0
   13.2567    6.2449    0.0000 C   0  0
   12.5331    5.8300    0.0000 C   0  0
   11.8096    5.8300    0.0000 C   0  0
   11.0860    6.2449    0.0000 C   0  0
   10.3624    5.8300    0.0000 C   0  0
    9.6389    6.2449    0.0000 C   0  0
    8.9153    5.8300    0.0000 C   0  0
    8.1917    6.2449    0.0000 C   0  0
    7.4682    5.8300    0.0000 C   0  0
    6.7446    6.2449    0.0000 C   0  0
    6.0210    5.8300    0.0000 C   0  0
   17.3006    7.3763    0.0000 C   0  0
   16.5771    6.9629    0.0000 C   0  0
   15.8535    7.3763    0.0000 C   0  0
   15.1299    6.9629    0.0000 C   0  0
   14.4064    7.3763    0.0000 C   0  0
   13.6828    6.9629    0.0000 C   0  0
   12.9592    7.3763    0.0000 C   0  0
   12.2357    6.9629    0.0000 C   0  0
   11.5121    7.3763    0.0000 C   0  0
   10.7885    7.3763    0.0000 C   0  0
   10.0650    6.9629    0.0000 C   0  0
    9.3414    7.3763    0.0000 C   0  0
    8.6178    6.9629    0.0000 C   0  0
    7.8943    7.3763    0.0000 C   0  0
    7.1707    6.9629    0.0000 C   0  0
    6.4471    7.3763    0.0000 C   0  0
    5.7236    6.9629    0.0000 C   0  0
    5.0000    7.3763    0.0000 C   0  0
   21.4772   10.0353    0.0000 C   0  0
   20.7536    9.6209    0.0000 C   0  0
   20.0301   10.0353    0.0000 C   0  0
   19.3065    9.6209    0.0000 C   0  0
   18.5830   10.0353    0.0000 C   0  0
   17.8594    9.6209    0.0000 C   0  0
   17.1358   10.0353    0.0000 C   0  0
   16.4123    9.6209    0.0000 C   0  0
   15.6887    9.6209    0.0000 C   0  0
   14.9651   10.0353    0.0000 C   0  0
   14.2416    9.6209    0.0000 C   0  0
   13.5180    9.6209    0.0000 C   0  0
   12.7944   10.0353    0.0000 C   0  0
   12.0709    9.6209    0.0000 C   0  0
   11.3473    9.6209    0.0000 C   0  0
   10.6237   10.0353    0.0000 C   0  0
    9.9002    9.6209    0.0000 C   0  0
    9.1766   10.0353    0.0000 C   0  0
    8.4530    9.6209    0.0000 C   0  0
    7.7295   10.0353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011798

> <Synonyms>
LMGL03011798

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011798

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24481

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0447    7.3770    0.0000 C   0  0
   21.3264    6.9634    0.0000 C   0  0  1  0  0  0
   20.6084    7.3770    0.0000 C   0  0
   19.8900    6.9634    0.0000 O   0  0
   19.1720    7.3770    0.0000 C   0  0
   19.1720    8.2070    0.0000 O   0  0
   20.9113    6.2453    0.0000 O   0  0
   20.1932    5.8302    0.0000 C   0  0
   20.1932    5.0000    0.0000 O   0  0
   19.4752    6.2453    0.0000 C   0  0
   18.4538    6.9634    0.0000 C   0  0
   22.0447    8.2063    0.0000 O   0  0
   22.6311    8.7927    0.0000 C   0  0
   22.6311    9.6220    0.0000 C   0  0
   23.3493    8.3780    0.0000 O   0  0
   18.7515    5.8302    0.0000 C   0  0
   18.0277    6.2453    0.0000 C   0  0
   17.3040    5.8302    0.0000 C   0  0
   16.5802    6.2453    0.0000 C   0  0
   15.8564    5.8302    0.0000 C   0  0
   15.1327    6.2453    0.0000 C   0  0
   14.4089    5.8302    0.0000 C   0  0
   13.6852    6.2453    0.0000 C   0  0
   12.9614    5.8302    0.0000 C   0  0
   12.2376    6.2453    0.0000 C   0  0
   11.5139    5.8302    0.0000 C   0  0
   10.7901    5.8302    0.0000 C   0  0
   10.0663    6.2453    0.0000 C   0  0
    9.3426    5.8302    0.0000 C   0  0
    8.6188    5.8302    0.0000 C   0  0
    7.8951    6.2453    0.0000 C   0  0
    7.1713    5.8302    0.0000 C   0  0
    6.4475    6.2453    0.0000 C   0  0
    5.7238    5.8302    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
   17.7302    7.3770    0.0000 C   0  0
   17.0064    6.9634    0.0000 C   0  0
   16.2827    7.3770    0.0000 C   0  0
   15.5589    6.9634    0.0000 C   0  0
   14.8351    7.3770    0.0000 C   0  0
   14.1114    6.9634    0.0000 C   0  0
   13.3876    7.3770    0.0000 C   0  0
   12.6638    7.3770    0.0000 C   0  0
   11.9401    6.9634    0.0000 C   0  0
   11.2163    7.3770    0.0000 C   0  0
   10.4926    6.9634    0.0000 C   0  0
    9.7688    7.3770    0.0000 C   0  0
    9.0450    6.9634    0.0000 C   0  0
    8.3213    7.3770    0.0000 C   0  0
   21.9079   10.0367    0.0000 C   0  0
   21.1841    9.6221    0.0000 C   0  0
   20.4604   10.0367    0.0000 C   0  0
   19.7366    9.6221    0.0000 C   0  0
   19.0129   10.0367    0.0000 C   0  0
   18.2891    9.6221    0.0000 C   0  0
   17.5653   10.0367    0.0000 C   0  0
   16.8416    9.6221    0.0000 C   0  0
   16.1178   10.0367    0.0000 C   0  0
   15.3940    9.6221    0.0000 C   0  0
   14.6703   10.0367    0.0000 C   0  0
   13.9465   10.0367    0.0000 C   0  0
   13.2228    9.6221    0.0000 C   0  0
   12.4990   10.0367    0.0000 C   0  0
   11.7752   10.0367    0.0000 C   0  0
   11.0515    9.6221    0.0000 C   0  0
   10.3277   10.0367    0.0000 C   0  0
    9.6039    9.6221    0.0000 C   0  0
    8.8802   10.0367    0.0000 C   0  0
    8.1564    9.6221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011799

> <Synonyms>
LMGL03011799

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011799

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24482

> <Molecular_Formula>
C63H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0424    7.3766    0.0000 C   0  0
   21.3242    6.9631    0.0000 C   0  0  1  0  0  0
   20.6062    7.3766    0.0000 C   0  0
   19.8880    6.9631    0.0000 O   0  0
   19.1701    7.3766    0.0000 C   0  0
   19.1701    8.2065    0.0000 O   0  0
   20.9092    6.2451    0.0000 O   0  0
   20.1911    5.8301    0.0000 C   0  0
   20.1911    5.0000    0.0000 O   0  0
   19.4732    6.2451    0.0000 C   0  0
   18.4520    6.9631    0.0000 C   0  0
   22.0424    8.2058    0.0000 O   0  0
   22.6287    8.7922    0.0000 C   0  0
   22.6287    9.6214    0.0000 C   0  0
   23.3468    8.3775    0.0000 O   0  0
   18.7496    5.8301    0.0000 C   0  0
   18.0260    6.2451    0.0000 C   0  0
   17.3023    5.8301    0.0000 C   0  0
   16.5786    6.2451    0.0000 C   0  0
   15.8550    5.8301    0.0000 C   0  0
   15.1313    6.2451    0.0000 C   0  0
   14.4076    5.8301    0.0000 C   0  0
   13.6840    6.2451    0.0000 C   0  0
   12.9603    6.2451    0.0000 C   0  0
   12.2366    5.8301    0.0000 C   0  0
   11.5130    6.2451    0.0000 C   0  0
   10.7893    6.2451    0.0000 C   0  0
   10.0657    5.8301    0.0000 C   0  0
    9.3420    6.2451    0.0000 C   0  0
    8.6183    6.2451    0.0000 C   0  0
    7.8947    5.8301    0.0000 C   0  0
    7.1710    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7237    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.7285    7.3766    0.0000 C   0  0
   17.0048    6.9631    0.0000 C   0  0
   16.2811    7.3766    0.0000 C   0  0
   15.5575    6.9631    0.0000 C   0  0
   14.8338    7.3766    0.0000 C   0  0
   14.1101    6.9631    0.0000 C   0  0
   13.3865    7.3766    0.0000 C   0  0
   12.6628    6.9631    0.0000 C   0  0
   11.9391    7.3766    0.0000 C   0  0
   11.2155    6.9631    0.0000 C   0  0
   10.4918    7.3766    0.0000 C   0  0
    9.7681    6.9631    0.0000 C   0  0
    9.0445    7.3766    0.0000 C   0  0
    8.3208    6.9631    0.0000 C   0  0
    7.5972    7.3766    0.0000 C   0  0
   21.9056   10.0360    0.0000 C   0  0
   21.1819    9.6215    0.0000 C   0  0
   20.4583   10.0360    0.0000 C   0  0
   19.7346    9.6215    0.0000 C   0  0
   19.0110   10.0360    0.0000 C   0  0
   18.2873    9.6215    0.0000 C   0  0
   17.5636   10.0360    0.0000 C   0  0
   16.8400    9.6215    0.0000 C   0  0
   16.1163   10.0360    0.0000 C   0  0
   15.3926    9.6215    0.0000 C   0  0
   14.6690   10.0360    0.0000 C   0  0
   13.9453   10.0360    0.0000 C   0  0
   13.2216    9.6215    0.0000 C   0  0
   12.4980   10.0360    0.0000 C   0  0
   11.7743   10.0360    0.0000 C   0  0
   11.0506    9.6215    0.0000 C   0  0
   10.3270   10.0360    0.0000 C   0  0
    9.6033    9.6215    0.0000 C   0  0
    8.8796   10.0360    0.0000 C   0  0
    8.1560    9.6215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011800

> <Synonyms>
LMGL03011800

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011800

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24483

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0096    7.3721    0.0000 C   0  0
   21.2928    6.9594    0.0000 C   0  0  1  0  0  0
   20.5762    7.3721    0.0000 C   0  0
   19.8594    6.9594    0.0000 O   0  0
   19.1428    7.3721    0.0000 C   0  0
   19.1428    8.2004    0.0000 O   0  0
   20.8786    6.2427    0.0000 O   0  0
   20.1619    5.8285    0.0000 C   0  0
   20.1619    5.0000    0.0000 O   0  0
   19.4454    6.2427    0.0000 C   0  0
   18.4261    6.9594    0.0000 C   0  0
   22.0096    8.1997    0.0000 O   0  0
   22.5948    8.7849    0.0000 C   0  0
   22.5948    9.6125    0.0000 C   0  0
   23.3115    8.3710    0.0000 O   0  0
   18.7232    5.8285    0.0000 C   0  0
   18.0009    6.2427    0.0000 C   0  0
   17.2786    5.8285    0.0000 C   0  0
   16.5564    6.2427    0.0000 C   0  0
   15.8341    5.8285    0.0000 C   0  0
   15.1118    6.2427    0.0000 C   0  0
   14.3895    5.8285    0.0000 C   0  0
   13.6673    6.2427    0.0000 C   0  0
   12.9450    5.8285    0.0000 C   0  0
   12.2227    6.2427    0.0000 C   0  0
   11.5005    5.8285    0.0000 C   0  0
   10.7782    5.8285    0.0000 C   0  0
   10.0559    6.2427    0.0000 C   0  0
    9.3336    5.8285    0.0000 C   0  0
    8.6114    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1668    6.2427    0.0000 C   0  0
    6.4445    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   17.7040    7.3721    0.0000 C   0  0
   16.9817    6.9594    0.0000 C   0  0
   16.2594    7.3721    0.0000 C   0  0
   15.5372    6.9594    0.0000 C   0  0
   14.8149    7.3721    0.0000 C   0  0
   14.0926    6.9594    0.0000 C   0  0
   13.3703    7.3721    0.0000 C   0  0
   12.6481    7.3721    0.0000 C   0  0
   11.9258    6.9594    0.0000 C   0  0
   11.2035    7.3721    0.0000 C   0  0
   10.4812    6.9594    0.0000 C   0  0
    9.7590    7.3721    0.0000 C   0  0
    9.0367    6.9594    0.0000 C   0  0
    8.3144    7.3721    0.0000 C   0  0
    7.5922    6.9594    0.0000 C   0  0
   21.8731   10.0263    0.0000 C   0  0
   21.1508    9.6126    0.0000 C   0  0
   20.4286   10.0263    0.0000 C   0  0
   19.7063    9.6126    0.0000 C   0  0
   18.9840   10.0263    0.0000 C   0  0
   18.2617    9.6126    0.0000 C   0  0
   17.5395   10.0263    0.0000 C   0  0
   16.8172    9.6126    0.0000 C   0  0
   16.0949   10.0263    0.0000 C   0  0
   15.3726    9.6126    0.0000 C   0  0
   14.6504   10.0263    0.0000 C   0  0
   13.9281   10.0263    0.0000 C   0  0
   13.2058    9.6126    0.0000 C   0  0
   12.4835   10.0263    0.0000 C   0  0
   11.7613   10.0263    0.0000 C   0  0
   11.0390    9.6126    0.0000 C   0  0
   10.3167   10.0263    0.0000 C   0  0
    9.5945    9.6126    0.0000 C   0  0
    8.8722   10.0263    0.0000 C   0  0
    8.1499    9.6126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011801

> <Synonyms>
LMGL03011801

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011801

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
24484

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0094    7.3720    0.0000 C   0  0
   21.2926    6.9593    0.0000 C   0  0  1  0  0  0
   20.5760    7.3720    0.0000 C   0  0
   19.8592    6.9593    0.0000 O   0  0
   19.1426    7.3720    0.0000 C   0  0
   19.1426    8.2003    0.0000 O   0  0
   20.8784    6.2427    0.0000 O   0  0
   20.1617    5.8285    0.0000 C   0  0
   20.1617    5.0000    0.0000 O   0  0
   19.4452    6.2427    0.0000 C   0  0
   18.4260    6.9593    0.0000 C   0  0
   22.0094    8.1996    0.0000 O   0  0
   22.5945    8.7849    0.0000 C   0  0
   22.5945    9.6125    0.0000 C   0  0
   23.3113    8.3710    0.0000 O   0  0
   18.7230    5.8285    0.0000 C   0  0
   18.0007    6.2427    0.0000 C   0  0
   17.2785    5.8285    0.0000 C   0  0
   16.5562    6.2427    0.0000 C   0  0
   15.8340    5.8285    0.0000 C   0  0
   15.1117    6.2427    0.0000 C   0  0
   14.3894    5.8285    0.0000 C   0  0
   13.6672    6.2427    0.0000 C   0  0
   12.9449    5.8285    0.0000 C   0  0
   12.2226    6.2427    0.0000 C   0  0
   11.5004    5.8285    0.0000 C   0  0
   10.7781    6.2427    0.0000 C   0  0
   10.0558    5.8285    0.0000 C   0  0
    9.3336    6.2427    0.0000 C   0  0
    8.6113    5.8285    0.0000 C   0  0
    7.8891    6.2427    0.0000 C   0  0
    7.1668    5.8285    0.0000 C   0  0
    6.4445    6.2427    0.0000 C   0  0
    5.7223    5.8285    0.0000 C   0  0
    5.0000    6.2427    0.0000 C   0  0
   17.7038    7.3720    0.0000 C   0  0
   16.9815    6.9593    0.0000 C   0  0
   16.2593    7.3720    0.0000 C   0  0
   15.5370    6.9593    0.0000 C   0  0
   14.8148    7.3720    0.0000 C   0  0
   14.0925    6.9593    0.0000 C   0  0
   13.3702    7.3720    0.0000 C   0  0
   12.6480    7.3720    0.0000 C   0  0
   11.9257    6.9593    0.0000 C   0  0
   11.2034    7.3720    0.0000 C   0  0
   10.4812    7.3720    0.0000 C   0  0
    9.7589    6.9593    0.0000 C   0  0
    9.0367    7.3720    0.0000 C   0  0
    8.3144    6.9593    0.0000 C   0  0
    7.5921    7.3720    0.0000 C   0  0
   21.8729   10.0263    0.0000 C   0  0
   21.1506    9.6126    0.0000 C   0  0
   20.4284   10.0263    0.0000 C   0  0
   19.7061    9.6126    0.0000 C   0  0
   18.9838   10.0263    0.0000 C   0  0
   18.2616    9.6126    0.0000 C   0  0
   17.5393   10.0263    0.0000 C   0  0
   16.8170    9.6126    0.0000 C   0  0
   16.0948   10.0263    0.0000 C   0  0
   15.3725    9.6126    0.0000 C   0  0
   14.6502   10.0263    0.0000 C   0  0
   13.9280   10.0263    0.0000 C   0  0
   13.2057    9.6126    0.0000 C   0  0
   12.4835   10.0263    0.0000 C   0  0
   11.7612   10.0263    0.0000 C   0  0
   11.0389    9.6126    0.0000 C   0  0
   10.3167   10.0263    0.0000 C   0  0
    9.5944    9.6126    0.0000 C   0  0
    8.8721   10.0263    0.0000 C   0  0
    8.1499    9.6126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011802

> <Synonyms>
LMGL03011802

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011802

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24485

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2258    7.3631    0.0000 C   0  0
   20.5116    6.9520    0.0000 C   0  0  1  0  0  0
   19.7978    7.3631    0.0000 C   0  0
   19.0836    6.9520    0.0000 O   0  0
   18.3698    7.3631    0.0000 C   0  0
   18.3698    8.1883    0.0000 O   0  0
   20.0990    6.2380    0.0000 O   0  0
   19.3850    5.8254    0.0000 C   0  0
   19.3850    5.0000    0.0000 O   0  0
   18.6712    6.2380    0.0000 C   0  0
   17.6558    6.9520    0.0000 C   0  0
   21.2258    8.1876    0.0000 O   0  0
   21.8087    8.7706    0.0000 C   0  0
   21.8087    9.5951    0.0000 C   0  0
   22.5227    8.3583    0.0000 O   0  0
   17.9518    5.8254    0.0000 C   0  0
   17.2322    6.2380    0.0000 C   0  0
   16.5127    5.8254    0.0000 C   0  0
   15.7931    6.2380    0.0000 C   0  0
   15.0736    5.8254    0.0000 C   0  0
   14.3540    6.2380    0.0000 C   0  0
   13.6345    5.8254    0.0000 C   0  0
   12.9150    6.2380    0.0000 C   0  0
   12.1954    5.8254    0.0000 C   0  0
   11.4759    6.2380    0.0000 C   0  0
   10.7563    5.8254    0.0000 C   0  0
   10.0368    6.2380    0.0000 C   0  0
    9.3173    5.8254    0.0000 C   0  0
    8.5977    6.2380    0.0000 C   0  0
    7.8782    5.8254    0.0000 C   0  0
    7.1586    6.2380    0.0000 C   0  0
    6.4391    5.8254    0.0000 C   0  0
    5.7195    6.2380    0.0000 C   0  0
    5.0000    5.8254    0.0000 C   0  0
   16.9364    7.3631    0.0000 C   0  0
   16.2169    6.9520    0.0000 C   0  0
   15.4973    7.3631    0.0000 C   0  0
   14.7778    6.9520    0.0000 C   0  0
   14.0582    7.3631    0.0000 C   0  0
   13.3387    6.9520    0.0000 C   0  0
   12.6191    7.3631    0.0000 C   0  0
   11.8996    6.9520    0.0000 C   0  0
   11.1801    7.3631    0.0000 C   0  0
   10.4605    6.9520    0.0000 C   0  0
    9.7410    7.3631    0.0000 C   0  0
    9.0214    6.9520    0.0000 C   0  0
    8.3019    7.3631    0.0000 C   0  0
    7.5824    6.9520    0.0000 C   0  0
    6.8628    7.3631    0.0000 C   0  0
    6.1433    6.9520    0.0000 C   0  0
   21.0898   10.0073    0.0000 C   0  0
   20.3702    9.5952    0.0000 C   0  0
   19.6507   10.0073    0.0000 C   0  0
   18.9311    9.5952    0.0000 C   0  0
   18.2116   10.0073    0.0000 C   0  0
   17.4920    9.5952    0.0000 C   0  0
   16.7725   10.0073    0.0000 C   0  0
   16.0530    9.5952    0.0000 C   0  0
   15.3334   10.0073    0.0000 C   0  0
   14.6139    9.5952    0.0000 C   0  0
   13.8943   10.0073    0.0000 C   0  0
   13.1748   10.0073    0.0000 C   0  0
   12.4553    9.5952    0.0000 C   0  0
   11.7357   10.0073    0.0000 C   0  0
   11.0162   10.0073    0.0000 C   0  0
   10.2966    9.5952    0.0000 C   0  0
    9.5771   10.0073    0.0000 C   0  0
    8.8575    9.5952    0.0000 C   0  0
    8.1380   10.0073    0.0000 C   0  0
    7.4185    9.5952    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011803

> <Synonyms>
LMGL03011803

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011803

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24486

> <Molecular_Formula>
C64H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6890    7.3910    0.0000 C   0  0
   19.9665    6.9750    0.0000 C   0  0  1  0  0  0
   19.2442    7.3910    0.0000 C   0  0
   18.5216    6.9750    0.0000 O   0  0
   17.7994    7.3910    0.0000 C   0  0
   17.7994    8.2259    0.0000 O   0  0
   19.5490    6.2526    0.0000 O   0  0
   18.8266    5.8351    0.0000 C   0  0
   18.8266    5.0000    0.0000 O   0  0
   18.1043    6.2526    0.0000 C   0  0
   17.0770    6.9750    0.0000 C   0  0
   20.6890    8.2251    0.0000 O   0  0
   21.2788    8.8151    0.0000 C   0  0
   21.2788    9.6492    0.0000 C   0  0
   22.0013    8.3979    0.0000 O   0  0
   17.3764    5.8351    0.0000 C   0  0
   16.6484    6.2526    0.0000 C   0  0
   15.9204    5.8351    0.0000 C   0  0
   15.1923    5.8351    0.0000 C   0  0
   14.4643    6.2526    0.0000 C   0  0
   13.7363    5.8351    0.0000 C   0  0
   13.0083    5.8351    0.0000 C   0  0
   12.2802    6.2526    0.0000 C   0  0
   11.5522    5.8351    0.0000 C   0  0
   10.8242    5.8351    0.0000 C   0  0
   10.0962    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1841    5.8351    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3491    7.3910    0.0000 C   0  0
   15.6211    6.9750    0.0000 C   0  0
   14.8930    7.3910    0.0000 C   0  0
   14.1650    6.9750    0.0000 C   0  0
   13.4370    7.3910    0.0000 C   0  0
   12.7090    6.9750    0.0000 C   0  0
   11.9809    7.3910    0.0000 C   0  0
   11.2529    7.3910    0.0000 C   0  0
   10.5249    6.9750    0.0000 C   0  0
    9.7969    7.3910    0.0000 C   0  0
    9.0688    6.9750    0.0000 C   0  0
    8.3408    7.3910    0.0000 C   0  0
    7.6128    6.9750    0.0000 C   0  0
    6.8848    7.3910    0.0000 C   0  0
    6.1567    6.9750    0.0000 C   0  0
    5.4287    7.3910    0.0000 C   0  0
   20.5514   10.0663    0.0000 C   0  0
   19.8234    9.6493    0.0000 C   0  0
   19.0954   10.0663    0.0000 C   0  0
   18.3673    9.6493    0.0000 C   0  0
   17.6393   10.0663    0.0000 C   0  0
   16.9113    9.6493    0.0000 C   0  0
   16.1833   10.0663    0.0000 C   0  0
   15.4552    9.6493    0.0000 C   0  0
   14.7272   10.0663    0.0000 C   0  0
   13.9992    9.6493    0.0000 C   0  0
   13.2712   10.0663    0.0000 C   0  0
   12.5431   10.0663    0.0000 C   0  0
   11.8151    9.6493    0.0000 C   0  0
   11.0871   10.0663    0.0000 C   0  0
   10.3591   10.0663    0.0000 C   0  0
    9.6310    9.6493    0.0000 C   0  0
    8.9030   10.0663    0.0000 C   0  0
    8.1750    9.6493    0.0000 C   0  0
    7.4470   10.0663    0.0000 C   0  0
    6.7189    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011804

> <Synonyms>
LMGL03011804

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011804

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24487

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6888    7.3909    0.0000 C   0  0
   19.9663    6.9749    0.0000 C   0  0  1  0  0  0
   19.2440    7.3909    0.0000 C   0  0
   18.5215    6.9749    0.0000 O   0  0
   17.7992    7.3909    0.0000 C   0  0
   17.7992    8.2258    0.0000 O   0  0
   19.5488    6.2526    0.0000 O   0  0
   18.8264    5.8351    0.0000 C   0  0
   18.8264    5.0000    0.0000 O   0  0
   18.1042    6.2526    0.0000 C   0  0
   17.0769    6.9749    0.0000 C   0  0
   20.6888    8.2251    0.0000 O   0  0
   21.2786    8.8150    0.0000 C   0  0
   21.2786    9.6492    0.0000 C   0  0
   22.0011    8.3978    0.0000 O   0  0
   17.3762    5.8351    0.0000 C   0  0
   16.6482    6.2526    0.0000 C   0  0
   15.9202    5.8351    0.0000 C   0  0
   15.1922    5.8351    0.0000 C   0  0
   14.4642    6.2526    0.0000 C   0  0
   13.7362    5.8351    0.0000 C   0  0
   13.0082    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3681    5.8351    0.0000 C   0  0
    8.6401    5.8351    0.0000 C   0  0
    7.9121    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   16.3489    7.3909    0.0000 C   0  0
   15.6209    6.9749    0.0000 C   0  0
   14.8929    7.3909    0.0000 C   0  0
   14.1649    6.9749    0.0000 C   0  0
   13.4369    7.3909    0.0000 C   0  0
   12.7089    6.9749    0.0000 C   0  0
   11.9809    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5248    6.9749    0.0000 C   0  0
    9.7968    7.3909    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3408    6.9749    0.0000 C   0  0
    7.6128    7.3909    0.0000 C   0  0
    6.8847    6.9749    0.0000 C   0  0
    6.1567    7.3909    0.0000 C   0  0
    5.4287    6.9749    0.0000 C   0  0
   20.5512   10.0663    0.0000 C   0  0
   19.8232    9.6493    0.0000 C   0  0
   19.0952   10.0663    0.0000 C   0  0
   18.3672    9.6493    0.0000 C   0  0
   17.6391   10.0663    0.0000 C   0  0
   16.9111    9.6493    0.0000 C   0  0
   16.1831   10.0663    0.0000 C   0  0
   15.4551    9.6493    0.0000 C   0  0
   14.7271   10.0663    0.0000 C   0  0
   13.9991    9.6493    0.0000 C   0  0
   13.2711   10.0663    0.0000 C   0  0
   12.5430   10.0663    0.0000 C   0  0
   11.8150    9.6493    0.0000 C   0  0
   11.0870   10.0663    0.0000 C   0  0
   10.3590   10.0663    0.0000 C   0  0
    9.6310    9.6493    0.0000 C   0  0
    8.9030   10.0663    0.0000 C   0  0
    8.1750    9.6493    0.0000 C   0  0
    7.4469   10.0663    0.0000 C   0  0
    6.7189    9.6493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011805

> <Synonyms>
LMGL03011805

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011805

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24488

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.6886    7.3909    0.0000 C   0  0
   19.9661    6.9749    0.0000 C   0  0  1  0  0  0
   19.2438    7.3909    0.0000 C   0  0
   18.5213    6.9749    0.0000 O   0  0
   17.7990    7.3909    0.0000 C   0  0
   17.7990    8.2258    0.0000 O   0  0
   19.5486    6.2526    0.0000 O   0  0
   18.8262    5.8351    0.0000 C   0  0
   18.8262    5.0000    0.0000 O   0  0
   18.1040    6.2526    0.0000 C   0  0
   17.0767    6.9749    0.0000 C   0  0
   20.6886    8.2251    0.0000 O   0  0
   21.2784    8.8149    0.0000 C   0  0
   21.2784    9.6491    0.0000 C   0  0
   22.0008    8.3978    0.0000 O   0  0
   17.3761    5.8351    0.0000 C   0  0
   16.6481    6.2526    0.0000 C   0  0
   15.9201    5.8351    0.0000 C   0  0
   15.1921    6.2526    0.0000 C   0  0
   14.4641    5.8351    0.0000 C   0  0
   13.7361    6.2526    0.0000 C   0  0
   13.0081    6.2526    0.0000 C   0  0
   12.2801    5.8351    0.0000 C   0  0
   11.5520    6.2526    0.0000 C   0  0
   10.8240    6.2526    0.0000 C   0  0
   10.0960    5.8351    0.0000 C   0  0
    9.3680    6.2526    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   16.3488    7.3909    0.0000 C   0  0
   15.6208    6.9749    0.0000 C   0  0
   14.8928    7.3909    0.0000 C   0  0
   14.1648    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
    7.6127    7.3909    0.0000 C   0  0
    6.8847    7.3909    0.0000 C   0  0
    6.1567    6.9749    0.0000 C   0  0
    5.4287    7.3909    0.0000 C   0  0
   20.5510   10.0662    0.0000 C   0  0
   19.8230    9.6492    0.0000 C   0  0
   19.0950   10.0662    0.0000 C   0  0
   18.3670    9.6492    0.0000 C   0  0
   17.6390   10.0662    0.0000 C   0  0
   16.9110    9.6492    0.0000 C   0  0
   16.1830   10.0662    0.0000 C   0  0
   15.4550    9.6492    0.0000 C   0  0
   14.7270   10.0662    0.0000 C   0  0
   13.9990    9.6492    0.0000 C   0  0
   13.2709   10.0662    0.0000 C   0  0
   12.5429   10.0662    0.0000 C   0  0
   11.8149    9.6492    0.0000 C   0  0
   11.0869   10.0662    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
    7.4469   10.0662    0.0000 C   0  0
    6.7189    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011806

> <Synonyms>
LMGL03011806

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011806

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24489

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8626    7.3722    0.0000 C   0  0
   20.1457    6.9594    0.0000 C   0  0  1  0  0  0
   19.4292    7.3722    0.0000 C   0  0
   18.7123    6.9594    0.0000 O   0  0
   17.9957    7.3722    0.0000 C   0  0
   17.9957    8.2005    0.0000 O   0  0
   19.7315    6.2428    0.0000 O   0  0
   19.0148    5.8285    0.0000 C   0  0
   19.0148    5.0000    0.0000 O   0  0
   18.2983    6.2428    0.0000 C   0  0
   17.2790    6.9594    0.0000 C   0  0
   20.8626    8.1998    0.0000 O   0  0
   21.4478    8.7851    0.0000 C   0  0
   21.4478    9.6127    0.0000 C   0  0
   22.1646    8.3711    0.0000 O   0  0
   17.5761    5.8285    0.0000 C   0  0
   16.8538    6.2428    0.0000 C   0  0
   16.1315    5.8285    0.0000 C   0  0
   15.4092    6.2428    0.0000 C   0  0
   14.6869    5.8285    0.0000 C   0  0
   13.9646    6.2428    0.0000 C   0  0
   13.2423    5.8285    0.0000 C   0  0
   12.5200    6.2428    0.0000 C   0  0
   11.7977    5.8285    0.0000 C   0  0
   11.0754    5.8285    0.0000 C   0  0
   10.3531    6.2428    0.0000 C   0  0
    9.6308    5.8285    0.0000 C   0  0
    8.9085    5.8285    0.0000 C   0  0
    8.1861    6.2428    0.0000 C   0  0
    7.4638    5.8285    0.0000 C   0  0
    6.7415    6.2428    0.0000 C   0  0
    6.0192    5.8285    0.0000 C   0  0
    5.2969    6.2428    0.0000 C   0  0
   16.5568    7.3722    0.0000 C   0  0
   15.8345    6.9594    0.0000 C   0  0
   15.1122    7.3722    0.0000 C   0  0
   14.3899    6.9594    0.0000 C   0  0
   13.6676    7.3722    0.0000 C   0  0
   12.9453    6.9594    0.0000 C   0  0
   12.2230    7.3722    0.0000 C   0  0
   11.5007    6.9594    0.0000 C   0  0
   10.7784    7.3722    0.0000 C   0  0
   10.0561    6.9594    0.0000 C   0  0
    9.3338    7.3722    0.0000 C   0  0
    8.6115    6.9594    0.0000 C   0  0
    7.8892    7.3722    0.0000 C   0  0
    7.1669    6.9594    0.0000 C   0  0
    6.4446    7.3722    0.0000 C   0  0
    5.7223    6.9594    0.0000 C   0  0
    5.0000    7.3722    0.0000 C   0  0
   20.7261   10.0265    0.0000 C   0  0
   20.0038    9.6128    0.0000 C   0  0
   19.2815   10.0265    0.0000 C   0  0
   18.5592    9.6128    0.0000 C   0  0
   17.8369   10.0265    0.0000 C   0  0
   17.1146    9.6128    0.0000 C   0  0
   16.3923   10.0265    0.0000 C   0  0
   15.6700    9.6128    0.0000 C   0  0
   14.9477   10.0265    0.0000 C   0  0
   14.2254    9.6128    0.0000 C   0  0
   13.5031   10.0265    0.0000 C   0  0
   12.7808   10.0265    0.0000 C   0  0
   12.0585    9.6128    0.0000 C   0  0
   11.3362   10.0265    0.0000 C   0  0
   10.6139   10.0265    0.0000 C   0  0
    9.8916    9.6128    0.0000 C   0  0
    9.1693   10.0265    0.0000 C   0  0
    8.4470    9.6128    0.0000 C   0  0
    7.7247   10.0265    0.0000 C   0  0
    7.0024    9.6128    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011807

> <Synonyms>
LMGL03011807

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011807

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24490

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5518    7.3674    0.0000 C   0  0
   20.8364    6.9555    0.0000 C   0  0  1  0  0  0
   20.1212    7.3674    0.0000 C   0  0
   19.4057    6.9555    0.0000 O   0  0
   18.6906    7.3674    0.0000 C   0  0
   18.6906    8.1941    0.0000 O   0  0
   20.4230    6.2403    0.0000 O   0  0
   19.7077    5.8269    0.0000 C   0  0
   19.7077    5.0000    0.0000 O   0  0
   18.9926    6.2403    0.0000 C   0  0
   17.9753    6.9555    0.0000 C   0  0
   21.5518    8.1934    0.0000 O   0  0
   22.1358    8.7775    0.0000 C   0  0
   22.1358    9.6035    0.0000 C   0  0
   22.8511    8.3644    0.0000 O   0  0
   18.2718    5.8269    0.0000 C   0  0
   17.5509    6.2403    0.0000 C   0  0
   16.8301    5.8269    0.0000 C   0  0
   16.1092    6.2403    0.0000 C   0  0
   15.3884    5.8269    0.0000 C   0  0
   14.6675    6.2403    0.0000 C   0  0
   13.9466    5.8269    0.0000 C   0  0
   13.2258    6.2403    0.0000 C   0  0
   12.5049    5.8269    0.0000 C   0  0
   11.7841    5.8269    0.0000 C   0  0
   11.0632    6.2403    0.0000 C   0  0
   10.3424    5.8269    0.0000 C   0  0
    9.6215    6.2403    0.0000 C   0  0
    8.9006    5.8269    0.0000 C   0  0
    8.1798    6.2403    0.0000 C   0  0
    7.4589    5.8269    0.0000 C   0  0
    6.7381    6.2403    0.0000 C   0  0
    6.0172    5.8269    0.0000 C   0  0
   17.2546    7.3674    0.0000 C   0  0
   16.5337    6.9555    0.0000 C   0  0
   15.8129    7.3674    0.0000 C   0  0
   15.0920    6.9555    0.0000 C   0  0
   14.3712    7.3674    0.0000 C   0  0
   13.6503    6.9555    0.0000 C   0  0
   12.9294    7.3674    0.0000 C   0  0
   12.2086    6.9555    0.0000 C   0  0
   11.4877    7.3674    0.0000 C   0  0
   10.7669    6.9555    0.0000 C   0  0
   10.0460    7.3674    0.0000 C   0  0
    9.3251    6.9555    0.0000 C   0  0
    8.6043    7.3674    0.0000 C   0  0
    7.8834    6.9555    0.0000 C   0  0
    7.1626    7.3674    0.0000 C   0  0
    6.4417    6.9555    0.0000 C   0  0
    5.7209    7.3674    0.0000 C   0  0
    5.0000    6.9555    0.0000 C   0  0
   21.4155   10.0165    0.0000 C   0  0
   20.6947    9.6036    0.0000 C   0  0
   19.9738   10.0165    0.0000 C   0  0
   19.2530    9.6036    0.0000 C   0  0
   18.5321   10.0165    0.0000 C   0  0
   17.8113    9.6036    0.0000 C   0  0
   17.0904   10.0165    0.0000 C   0  0
   16.3695    9.6036    0.0000 C   0  0
   15.6487   10.0165    0.0000 C   0  0
   14.9278    9.6036    0.0000 C   0  0
   14.2070   10.0165    0.0000 C   0  0
   13.4861   10.0165    0.0000 C   0  0
   12.7652    9.6036    0.0000 C   0  0
   12.0444   10.0165    0.0000 C   0  0
   11.3235   10.0165    0.0000 C   0  0
   10.6027    9.6036    0.0000 C   0  0
    9.8818   10.0165    0.0000 C   0  0
    9.1610    9.6036    0.0000 C   0  0
    8.4401   10.0165    0.0000 C   0  0
    7.7192    9.6036    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011808

> <Synonyms>
LMGL03011808

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011808

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24491

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.0780    7.3816    0.0000 C   0  0
   21.3582    6.9672    0.0000 C   0  0  1  0  0  0
   20.6388    7.3816    0.0000 C   0  0
   19.9191    6.9672    0.0000 O   0  0
   19.1996    7.3816    0.0000 C   0  0
   19.1996    8.2132    0.0000 O   0  0
   20.9424    6.2477    0.0000 O   0  0
   20.2228    5.8318    0.0000 C   0  0
   20.2228    5.0000    0.0000 O   0  0
   19.5034    6.2477    0.0000 C   0  0
   18.4801    6.9672    0.0000 C   0  0
   22.0780    8.2125    0.0000 O   0  0
   22.6655    8.8001    0.0000 C   0  0
   22.6655    9.6310    0.0000 C   0  0
   23.3851    8.3846    0.0000 O   0  0
   18.7783    5.8318    0.0000 C   0  0
   18.0531    6.2477    0.0000 C   0  0
   17.3280    5.8318    0.0000 C   0  0
   16.6028    6.2477    0.0000 C   0  0
   15.8776    5.8318    0.0000 C   0  0
   15.1524    6.2477    0.0000 C   0  0
   14.4273    5.8318    0.0000 C   0  0
   13.7021    6.2477    0.0000 C   0  0
   12.9769    5.8318    0.0000 C   0  0
   12.2517    6.2477    0.0000 C   0  0
   11.5266    5.8318    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6259    5.8318    0.0000 C   0  0
    7.9007    6.2477    0.0000 C   0  0
    7.1755    5.8318    0.0000 C   0  0
    6.4503    6.2477    0.0000 C   0  0
    5.7252    5.8318    0.0000 C   0  0
    5.0000    6.2477    0.0000 C   0  0
   17.7550    7.3816    0.0000 C   0  0
   17.0298    6.9672    0.0000 C   0  0
   16.3047    7.3816    0.0000 C   0  0
   15.5795    6.9672    0.0000 C   0  0
   14.8543    7.3816    0.0000 C   0  0
   14.1291    6.9672    0.0000 C   0  0
   13.4040    7.3816    0.0000 C   0  0
   12.6788    6.9672    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    6.9672    0.0000 C   0  0
   10.5033    7.3816    0.0000 C   0  0
    9.7781    6.9672    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
   21.9409   10.0465    0.0000 C   0  0
   21.2157    9.6311    0.0000 C   0  0
   20.4905   10.0465    0.0000 C   0  0
   19.7654    9.6311    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3150   10.0465    0.0000 C   0  0
   17.5898    9.6311    0.0000 C   0  0
   16.8647   10.0465    0.0000 C   0  0
   16.1395   10.0465    0.0000 C   0  0
   15.4143    9.6311    0.0000 C   0  0
   14.6891   10.0465    0.0000 C   0  0
   13.9640   10.0465    0.0000 C   0  0
   13.2388    9.6311    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7884   10.0465    0.0000 C   0  0
   11.0633    9.6311    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129    9.6311    0.0000 C   0  0
    8.8877   10.0465    0.0000 C   0  0
    8.1626    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011809

> <Synonyms>
LMGL03011809

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011809

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24492

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1445    7.3909    0.0000 C   0  0
   21.4219    6.9749    0.0000 C   0  0  1  0  0  0
   20.6997    7.3909    0.0000 C   0  0
   19.9772    6.9749    0.0000 O   0  0
   19.2549    7.3909    0.0000 C   0  0
   19.2549    8.2257    0.0000 O   0  0
   21.0044    6.2526    0.0000 O   0  0
   20.2821    5.8351    0.0000 C   0  0
   20.2821    5.0000    0.0000 O   0  0
   19.5599    6.2526    0.0000 C   0  0
   18.5326    6.9749    0.0000 C   0  0
   22.1445    8.2250    0.0000 O   0  0
   22.7342    8.8149    0.0000 C   0  0
   22.7342    9.6491    0.0000 C   0  0
   23.4567    8.3977    0.0000 O   0  0
   18.8320    5.8351    0.0000 C   0  0
   18.1040    6.2526    0.0000 C   0  0
   17.3760    5.8351    0.0000 C   0  0
   16.6480    6.2526    0.0000 C   0  0
   15.9200    5.8351    0.0000 C   0  0
   15.1920    6.2526    0.0000 C   0  0
   14.4640    5.8351    0.0000 C   0  0
   13.7360    6.2526    0.0000 C   0  0
   13.0080    6.2526    0.0000 C   0  0
   12.2800    5.8351    0.0000 C   0  0
   11.5520    6.2526    0.0000 C   0  0
   10.8240    6.2526    0.0000 C   0  0
   10.0960    5.8351    0.0000 C   0  0
    9.3680    6.2526    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   17.8047    7.3909    0.0000 C   0  0
   17.0767    6.9749    0.0000 C   0  0
   16.3487    7.3909    0.0000 C   0  0
   15.6207    6.9749    0.0000 C   0  0
   14.8927    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    7.3909    0.0000 C   0  0
   11.9807    6.9749    0.0000 C   0  0
   11.2527    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    6.9749    0.0000 C   0  0
    8.3407    7.3909    0.0000 C   0  0
   22.0069   10.0662    0.0000 C   0  0
   21.2789    9.6492    0.0000 C   0  0
   20.5509   10.0662    0.0000 C   0  0
   19.8229    9.6492    0.0000 C   0  0
   19.0949   10.0662    0.0000 C   0  0
   18.3669   10.0662    0.0000 C   0  0
   17.6389    9.6492    0.0000 C   0  0
   16.9109   10.0662    0.0000 C   0  0
   16.1829   10.0662    0.0000 C   0  0
   15.4549    9.6492    0.0000 C   0  0
   14.7269   10.0662    0.0000 C   0  0
   13.9989   10.0662    0.0000 C   0  0
   13.2709    9.6492    0.0000 C   0  0
   12.5429   10.0662    0.0000 C   0  0
   11.8149   10.0662    0.0000 C   0  0
   11.0869    9.6492    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011810

> <Synonyms>
LMGL03011810

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011810

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24493

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0423    7.3766    0.0000 C   0  0
   21.3240    6.9631    0.0000 C   0  0  1  0  0  0
   20.6061    7.3766    0.0000 C   0  0
   19.8879    6.9631    0.0000 O   0  0
   19.1699    7.3766    0.0000 C   0  0
   19.1699    8.2065    0.0000 O   0  0
   20.9090    6.2451    0.0000 O   0  0
   20.1910    5.8301    0.0000 C   0  0
   20.1910    5.0000    0.0000 O   0  0
   19.4731    6.2451    0.0000 C   0  0
   18.4519    6.9631    0.0000 C   0  0
   22.0423    8.2058    0.0000 O   0  0
   22.6285    8.7922    0.0000 C   0  0
   22.6285    9.6214    0.0000 C   0  0
   23.3467    8.3775    0.0000 O   0  0
   18.7495    5.8301    0.0000 C   0  0
   18.0259    6.2451    0.0000 C   0  0
   17.3022    5.8301    0.0000 C   0  0
   16.5785    6.2451    0.0000 C   0  0
   15.8549    5.8301    0.0000 C   0  0
   15.1312    6.2451    0.0000 C   0  0
   14.4076    5.8301    0.0000 C   0  0
   13.6839    6.2451    0.0000 C   0  0
   12.9602    5.8301    0.0000 C   0  0
   12.2366    6.2451    0.0000 C   0  0
   11.5129    5.8301    0.0000 C   0  0
   10.7893    5.8301    0.0000 C   0  0
   10.0656    6.2451    0.0000 C   0  0
    9.3420    5.8301    0.0000 C   0  0
    8.6183    6.2451    0.0000 C   0  0
    7.8946    5.8301    0.0000 C   0  0
    7.1710    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7237    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.7283    7.3766    0.0000 C   0  0
   17.0047    6.9631    0.0000 C   0  0
   16.2810    7.3766    0.0000 C   0  0
   15.5574    6.9631    0.0000 C   0  0
   14.8337    7.3766    0.0000 C   0  0
   14.1101    6.9631    0.0000 C   0  0
   13.3864    7.3766    0.0000 C   0  0
   12.6627    6.9631    0.0000 C   0  0
   11.9391    7.3766    0.0000 C   0  0
   11.2154    6.9631    0.0000 C   0  0
   10.4918    7.3766    0.0000 C   0  0
    9.7681    6.9631    0.0000 C   0  0
    9.0444    7.3766    0.0000 C   0  0
    8.3208    6.9631    0.0000 C   0  0
    7.5971    7.3766    0.0000 C   0  0
   21.9055   10.0360    0.0000 C   0  0
   21.1818    9.6215    0.0000 C   0  0
   20.4582   10.0360    0.0000 C   0  0
   19.7345    9.6215    0.0000 C   0  0
   19.0108   10.0360    0.0000 C   0  0
   18.2872   10.0360    0.0000 C   0  0
   17.5635    9.6215    0.0000 C   0  0
   16.8399   10.0360    0.0000 C   0  0
   16.1162   10.0360    0.0000 C   0  0
   15.3925    9.6215    0.0000 C   0  0
   14.6689   10.0360    0.0000 C   0  0
   13.9452   10.0360    0.0000 C   0  0
   13.2216    9.6215    0.0000 C   0  0
   12.4979   10.0360    0.0000 C   0  0
   11.7742   10.0360    0.0000 C   0  0
   11.0506    9.6215    0.0000 C   0  0
   10.3269   10.0360    0.0000 C   0  0
    9.6033    9.6215    0.0000 C   0  0
    8.8796   10.0360    0.0000 C   0  0
    8.1560    9.6215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011811

> <Synonyms>
LMGL03011811

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011811

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24494

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0420    7.3766    0.0000 C   0  0
   21.3238    6.9631    0.0000 C   0  0  1  0  0  0
   20.6059    7.3766    0.0000 C   0  0
   19.8877    6.9631    0.0000 O   0  0
   19.1698    7.3766    0.0000 C   0  0
   19.1698    8.2065    0.0000 O   0  0
   20.9088    6.2451    0.0000 O   0  0
   20.1908    5.8301    0.0000 C   0  0
   20.1908    5.0000    0.0000 O   0  0
   19.4729    6.2451    0.0000 C   0  0
   18.4517    6.9631    0.0000 C   0  0
   22.0420    8.2058    0.0000 O   0  0
   22.6283    8.7921    0.0000 C   0  0
   22.6283    9.6213    0.0000 C   0  0
   23.3464    8.3774    0.0000 O   0  0
   18.7493    5.8301    0.0000 C   0  0
   18.0257    6.2451    0.0000 C   0  0
   17.3020    5.8301    0.0000 C   0  0
   16.5784    6.2451    0.0000 C   0  0
   15.8547    5.8301    0.0000 C   0  0
   15.1311    6.2451    0.0000 C   0  0
   14.4074    5.8301    0.0000 C   0  0
   13.6838    6.2451    0.0000 C   0  0
   12.9601    5.8301    0.0000 C   0  0
   12.2365    6.2451    0.0000 C   0  0
   11.5128    5.8301    0.0000 C   0  0
   10.7892    6.2451    0.0000 C   0  0
   10.0655    5.8301    0.0000 C   0  0
    9.3419    6.2451    0.0000 C   0  0
    8.6182    5.8301    0.0000 C   0  0
    7.8946    6.2451    0.0000 C   0  0
    7.1709    5.8301    0.0000 C   0  0
    6.4473    6.2451    0.0000 C   0  0
    5.7236    5.8301    0.0000 C   0  0
    5.0000    6.2451    0.0000 C   0  0
   17.7282    7.3766    0.0000 C   0  0
   17.0045    6.9631    0.0000 C   0  0
   16.2809    7.3766    0.0000 C   0  0
   15.5572    6.9631    0.0000 C   0  0
   14.8336    7.3766    0.0000 C   0  0
   14.1099    6.9631    0.0000 C   0  0
   13.3863    7.3766    0.0000 C   0  0
   12.6626    7.3766    0.0000 C   0  0
   11.9390    6.9631    0.0000 C   0  0
   11.2153    7.3766    0.0000 C   0  0
   10.4917    6.9631    0.0000 C   0  0
    9.7680    7.3766    0.0000 C   0  0
    9.0444    6.9631    0.0000 C   0  0
    8.3207    7.3766    0.0000 C   0  0
    7.5971    6.9631    0.0000 C   0  0
   21.9052   10.0359    0.0000 C   0  0
   21.1816    9.6214    0.0000 C   0  0
   20.4580   10.0359    0.0000 C   0  0
   19.7343    9.6214    0.0000 C   0  0
   19.0107   10.0359    0.0000 C   0  0
   18.2870   10.0359    0.0000 C   0  0
   17.5634    9.6214    0.0000 C   0  0
   16.8397   10.0359    0.0000 C   0  0
   16.1161   10.0359    0.0000 C   0  0
   15.3924    9.6214    0.0000 C   0  0
   14.6688   10.0359    0.0000 C   0  0
   13.9451   10.0359    0.0000 C   0  0
   13.2215    9.6214    0.0000 C   0  0
   12.4978   10.0359    0.0000 C   0  0
   11.7742   10.0359    0.0000 C   0  0
   11.0505    9.6214    0.0000 C   0  0
   10.3269   10.0359    0.0000 C   0  0
    9.6032    9.6214    0.0000 C   0  0
    8.8796   10.0359    0.0000 C   0  0
    8.1559    9.6214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011812

> <Synonyms>
LMGL03011812

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011812

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24495

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3526    7.3816    0.0000 C   0  0
   20.6328    6.9672    0.0000 C   0  0  1  0  0  0
   19.9134    7.3816    0.0000 C   0  0
   19.1937    6.9672    0.0000 O   0  0
   18.4743    7.3816    0.0000 C   0  0
   18.4743    8.2132    0.0000 O   0  0
   20.2170    6.2477    0.0000 O   0  0
   19.4975    5.8318    0.0000 C   0  0
   19.4975    5.0000    0.0000 O   0  0
   18.7780    6.2477    0.0000 C   0  0
   17.7547    6.9672    0.0000 C   0  0
   21.3526    8.2125    0.0000 O   0  0
   21.9401    8.8001    0.0000 C   0  0
   21.9401    9.6310    0.0000 C   0  0
   22.6597    8.3845    0.0000 O   0  0
   18.0530    5.8318    0.0000 C   0  0
   17.3278    6.2477    0.0000 C   0  0
   16.6026    5.8318    0.0000 C   0  0
   15.8775    6.2477    0.0000 C   0  0
   15.1523    5.8318    0.0000 C   0  0
   14.4271    6.2477    0.0000 C   0  0
   13.7020    5.8318    0.0000 C   0  0
   12.9768    6.2477    0.0000 C   0  0
   12.2517    5.8318    0.0000 C   0  0
   11.5265    6.2477    0.0000 C   0  0
   10.8013    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6258    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4503    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.0297    7.3816    0.0000 C   0  0
   16.3045    6.9672    0.0000 C   0  0
   15.5794    7.3816    0.0000 C   0  0
   14.8542    6.9672    0.0000 C   0  0
   14.1290    7.3816    0.0000 C   0  0
   13.4039    6.9672    0.0000 C   0  0
   12.6787    7.3816    0.0000 C   0  0
   11.9535    7.3816    0.0000 C   0  0
   11.2284    6.9672    0.0000 C   0  0
   10.5032    7.3816    0.0000 C   0  0
    9.7780    7.3816    0.0000 C   0  0
    9.0529    6.9672    0.0000 C   0  0
    8.3277    7.3816    0.0000 C   0  0
    7.6025    6.9672    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
   21.2155   10.0464    0.0000 C   0  0
   20.4903    9.6311    0.0000 C   0  0
   19.7652   10.0464    0.0000 C   0  0
   19.0400    9.6311    0.0000 C   0  0
   18.3148   10.0464    0.0000 C   0  0
   17.5897   10.0464    0.0000 C   0  0
   16.8645    9.6311    0.0000 C   0  0
   16.1393   10.0464    0.0000 C   0  0
   15.4142   10.0464    0.0000 C   0  0
   14.6890    9.6311    0.0000 C   0  0
   13.9638   10.0464    0.0000 C   0  0
   13.2387   10.0464    0.0000 C   0  0
   12.5135    9.6311    0.0000 C   0  0
   11.7884   10.0464    0.0000 C   0  0
   11.0632   10.0464    0.0000 C   0  0
   10.3380    9.6311    0.0000 C   0  0
    9.6129   10.0464    0.0000 C   0  0
    8.8877    9.6311    0.0000 C   0  0
    8.1625   10.0464    0.0000 C   0  0
    7.4374    9.6311    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011813

> <Synonyms>
LMGL03011813

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011813

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24496

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7198    7.3956    0.0000 C   0  0
   19.9958    6.9788    0.0000 C   0  0  1  0  0  0
   19.2721    7.3956    0.0000 C   0  0
   18.5482    6.9788    0.0000 O   0  0
   17.8245    7.3956    0.0000 C   0  0
   17.8245    8.2322    0.0000 O   0  0
   19.5775    6.2551    0.0000 O   0  0
   18.8537    5.8367    0.0000 C   0  0
   18.8537    5.0000    0.0000 O   0  0
   18.1300    6.2551    0.0000 C   0  0
   17.1007    6.9788    0.0000 C   0  0
   20.7198    8.2315    0.0000 O   0  0
   21.3108    8.8225    0.0000 C   0  0
   21.3108    9.6584    0.0000 C   0  0
   22.0346    8.4045    0.0000 O   0  0
   17.4007    5.8367    0.0000 C   0  0
   16.6712    6.2551    0.0000 C   0  0
   15.9418    5.8367    0.0000 C   0  0
   15.2123    5.8367    0.0000 C   0  0
   14.4829    6.2551    0.0000 C   0  0
   13.7534    5.8367    0.0000 C   0  0
   13.0240    5.8367    0.0000 C   0  0
   12.2945    6.2551    0.0000 C   0  0
   11.5651    5.8367    0.0000 C   0  0
   10.8356    5.8367    0.0000 C   0  0
   10.1062    6.2551    0.0000 C   0  0
    9.3767    5.8367    0.0000 C   0  0
    8.6473    5.8367    0.0000 C   0  0
    7.9178    6.2551    0.0000 C   0  0
    7.1884    5.8367    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7295    6.2551    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3714    7.3956    0.0000 C   0  0
   15.6419    6.9788    0.0000 C   0  0
   14.9125    7.3956    0.0000 C   0  0
   14.1830    6.9788    0.0000 C   0  0
   13.4535    7.3956    0.0000 C   0  0
   12.7241    6.9788    0.0000 C   0  0
   11.9946    7.3956    0.0000 C   0  0
   11.2652    6.9788    0.0000 C   0  0
   10.5357    7.3956    0.0000 C   0  0
    9.8063    6.9788    0.0000 C   0  0
    9.0768    7.3956    0.0000 C   0  0
    8.3474    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8885    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5819   10.0763    0.0000 C   0  0
   19.8525    9.6585    0.0000 C   0  0
   19.1230   10.0763    0.0000 C   0  0
   18.3936    9.6585    0.0000 C   0  0
   17.6641   10.0763    0.0000 C   0  0
   16.9347   10.0763    0.0000 C   0  0
   16.2052    9.6585    0.0000 C   0  0
   15.4758   10.0763    0.0000 C   0  0
   14.7463   10.0763    0.0000 C   0  0
   14.0168    9.6585    0.0000 C   0  0
   13.2874   10.0763    0.0000 C   0  0
   12.5579   10.0763    0.0000 C   0  0
   11.8285    9.6585    0.0000 C   0  0
   11.0990   10.0763    0.0000 C   0  0
   10.3696   10.0763    0.0000 C   0  0
    9.6401    9.6585    0.0000 C   0  0
    8.9107   10.0763    0.0000 C   0  0
    8.1812    9.6585    0.0000 C   0  0
    7.4518   10.0763    0.0000 C   0  0
    6.7223    9.6585    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011814

> <Synonyms>
LMGL03011814

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011814

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24497

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7196    7.3956    0.0000 C   0  0
   19.9956    6.9788    0.0000 C   0  0  1  0  0  0
   19.2720    7.3956    0.0000 C   0  0
   18.5480    6.9788    0.0000 O   0  0
   17.8243    7.3956    0.0000 C   0  0
   17.8243    8.2321    0.0000 O   0  0
   19.5773    6.2550    0.0000 O   0  0
   18.8535    5.8367    0.0000 C   0  0
   18.8535    5.0000    0.0000 O   0  0
   18.1299    6.2550    0.0000 C   0  0
   17.1005    6.9788    0.0000 C   0  0
   20.7196    8.2314    0.0000 O   0  0
   21.3105    8.8225    0.0000 C   0  0
   21.3105    9.6583    0.0000 C   0  0
   22.0344    8.4045    0.0000 O   0  0
   17.4005    5.8367    0.0000 C   0  0
   16.6711    6.2550    0.0000 C   0  0
   15.9416    5.8367    0.0000 C   0  0
   15.2122    5.8367    0.0000 C   0  0
   14.4828    6.2550    0.0000 C   0  0
   13.7533    5.8367    0.0000 C   0  0
   13.0239    5.8367    0.0000 C   0  0
   12.2944    6.2550    0.0000 C   0  0
   11.5650    5.8367    0.0000 C   0  0
   10.8355    5.8367    0.0000 C   0  0
   10.1061    6.2550    0.0000 C   0  0
    9.3767    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9178    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3712    7.3956    0.0000 C   0  0
   15.6418    6.9788    0.0000 C   0  0
   14.9123    7.3956    0.0000 C   0  0
   14.1829    6.9788    0.0000 C   0  0
   13.4534    7.3956    0.0000 C   0  0
   12.7240    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2651    7.3956    0.0000 C   0  0
   10.5357    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0768    6.9788    0.0000 C   0  0
    8.3473    7.3956    0.0000 C   0  0
    7.6179    6.9788    0.0000 C   0  0
    6.8884    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5817   10.0762    0.0000 C   0  0
   19.8523    9.6584    0.0000 C   0  0
   19.1228   10.0762    0.0000 C   0  0
   18.3934    9.6584    0.0000 C   0  0
   17.6639   10.0762    0.0000 C   0  0
   16.9345   10.0762    0.0000 C   0  0
   16.2051    9.6584    0.0000 C   0  0
   15.4756   10.0762    0.0000 C   0  0
   14.7462   10.0762    0.0000 C   0  0
   14.0167    9.6584    0.0000 C   0  0
   13.2873   10.0762    0.0000 C   0  0
   12.5578   10.0762    0.0000 C   0  0
   11.8284    9.6584    0.0000 C   0  0
   11.0990   10.0762    0.0000 C   0  0
   10.3695   10.0762    0.0000 C   0  0
    9.6401    9.6584    0.0000 C   0  0
    8.9106   10.0762    0.0000 C   0  0
    8.1812    9.6584    0.0000 C   0  0
    7.4517   10.0762    0.0000 C   0  0
    6.7223    9.6584    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011815

> <Synonyms>
LMGL03011815

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011815

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24498

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7194    7.3956    0.0000 C   0  0
   19.9954    6.9788    0.0000 C   0  0  1  0  0  0
   19.2718    7.3956    0.0000 C   0  0
   18.5478    6.9788    0.0000 O   0  0
   17.8241    7.3956    0.0000 C   0  0
   17.8241    8.2321    0.0000 O   0  0
   19.5771    6.2550    0.0000 O   0  0
   18.8534    5.8367    0.0000 C   0  0
   18.8534    5.0000    0.0000 O   0  0
   18.1297    6.2550    0.0000 C   0  0
   17.1004    6.9788    0.0000 C   0  0
   20.7194    8.2314    0.0000 O   0  0
   21.3103    8.8224    0.0000 C   0  0
   21.3103    9.6582    0.0000 C   0  0
   22.0342    8.4044    0.0000 O   0  0
   17.4004    5.8367    0.0000 C   0  0
   16.6709    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2121    6.2550    0.0000 C   0  0
   14.4826    5.8367    0.0000 C   0  0
   13.7532    6.2550    0.0000 C   0  0
   13.0238    6.2550    0.0000 C   0  0
   12.2943    5.8367    0.0000 C   0  0
   11.5649    6.2550    0.0000 C   0  0
   10.8355    6.2550    0.0000 C   0  0
   10.1060    5.8367    0.0000 C   0  0
    9.3766    6.2550    0.0000 C   0  0
    8.6472    6.2550    0.0000 C   0  0
    7.9177    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3711    7.3956    0.0000 C   0  0
   15.6416    6.9788    0.0000 C   0  0
   14.9122    7.3956    0.0000 C   0  0
   14.1828    6.9788    0.0000 C   0  0
   13.4533    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8884    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5815   10.0761    0.0000 C   0  0
   19.8521    9.6583    0.0000 C   0  0
   19.1226   10.0761    0.0000 C   0  0
   18.3932    9.6583    0.0000 C   0  0
   17.6638   10.0761    0.0000 C   0  0
   16.9343   10.0761    0.0000 C   0  0
   16.2049    9.6583    0.0000 C   0  0
   15.4755   10.0761    0.0000 C   0  0
   14.7460   10.0761    0.0000 C   0  0
   14.0166    9.6583    0.0000 C   0  0
   13.2872   10.0761    0.0000 C   0  0
   12.5577   10.0761    0.0000 C   0  0
   11.8283    9.6583    0.0000 C   0  0
   11.0989   10.0761    0.0000 C   0  0
   10.3694   10.0761    0.0000 C   0  0
    9.6400    9.6583    0.0000 C   0  0
    8.9106   10.0761    0.0000 C   0  0
    8.1811    9.6583    0.0000 C   0  0
    7.4517   10.0761    0.0000 C   0  0
    6.7223    9.6583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011816

> <Synonyms>
LMGL03011816

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011816

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24499

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7192    7.3955    0.0000 C   0  0
   19.9952    6.9788    0.0000 C   0  0  1  0  0  0
   19.2716    7.3955    0.0000 C   0  0
   18.5476    6.9788    0.0000 O   0  0
   17.8240    7.3955    0.0000 C   0  0
   17.8240    8.2321    0.0000 O   0  0
   19.5769    6.2550    0.0000 O   0  0
   18.8532    5.8367    0.0000 C   0  0
   18.8532    5.0000    0.0000 O   0  0
   18.1295    6.2550    0.0000 C   0  0
   17.1002    6.9788    0.0000 C   0  0
   20.7192    8.2313    0.0000 O   0  0
   21.3101    8.8224    0.0000 C   0  0
   21.3101    9.6582    0.0000 C   0  0
   22.0340    8.4044    0.0000 O   0  0
   17.4002    5.8367    0.0000 C   0  0
   16.6708    6.2550    0.0000 C   0  0
   15.9414    5.8367    0.0000 C   0  0
   15.2119    6.2550    0.0000 C   0  0
   14.4825    5.8367    0.0000 C   0  0
   13.7531    6.2550    0.0000 C   0  0
   13.0237    5.8367    0.0000 C   0  0
   12.2942    6.2550    0.0000 C   0  0
   11.5648    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3765    5.8367    0.0000 C   0  0
    8.6471    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4588    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3709    7.3955    0.0000 C   0  0
   15.6415    6.9788    0.0000 C   0  0
   14.9121    7.3955    0.0000 C   0  0
   14.1826    6.9788    0.0000 C   0  0
   13.4532    7.3955    0.0000 C   0  0
   12.7238    6.9788    0.0000 C   0  0
   11.9944    7.3955    0.0000 C   0  0
   11.2649    7.3955    0.0000 C   0  0
   10.5355    6.9788    0.0000 C   0  0
    9.8061    7.3955    0.0000 C   0  0
    9.0767    7.3955    0.0000 C   0  0
    8.3472    6.9788    0.0000 C   0  0
    7.6178    7.3955    0.0000 C   0  0
    6.8884    7.3955    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4295    7.3955    0.0000 C   0  0
   20.5813   10.0761    0.0000 C   0  0
   19.8519    9.6583    0.0000 C   0  0
   19.1225   10.0761    0.0000 C   0  0
   18.3930    9.6583    0.0000 C   0  0
   17.6636   10.0761    0.0000 C   0  0
   16.9342   10.0761    0.0000 C   0  0
   16.2048    9.6583    0.0000 C   0  0
   15.4753   10.0761    0.0000 C   0  0
   14.7459   10.0761    0.0000 C   0  0
   14.0165    9.6583    0.0000 C   0  0
   13.2871   10.0761    0.0000 C   0  0
   12.5576   10.0761    0.0000 C   0  0
   11.8282    9.6583    0.0000 C   0  0
   11.0988   10.0761    0.0000 C   0  0
   10.3694   10.0761    0.0000 C   0  0
    9.6399    9.6583    0.0000 C   0  0
    8.9105   10.0761    0.0000 C   0  0
    8.1811    9.6583    0.0000 C   0  0
    7.4517   10.0761    0.0000 C   0  0
    6.7222    9.6583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011817

> <Synonyms>
LMGL03011817

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011817

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24500

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8929    7.3767    0.0000 C   0  0
   20.1746    6.9632    0.0000 C   0  0  1  0  0  0
   19.4567    7.3767    0.0000 C   0  0
   18.7384    6.9632    0.0000 O   0  0
   18.0205    7.3767    0.0000 C   0  0
   18.0205    8.2066    0.0000 O   0  0
   19.7596    6.2451    0.0000 O   0  0
   19.0416    5.8301    0.0000 C   0  0
   19.0416    5.0000    0.0000 O   0  0
   18.3236    6.2451    0.0000 C   0  0
   17.3024    6.9632    0.0000 C   0  0
   20.8929    8.2059    0.0000 O   0  0
   21.4791    8.7923    0.0000 C   0  0
   21.4791    9.6215    0.0000 C   0  0
   22.1973    8.3776    0.0000 O   0  0
   17.6000    5.8301    0.0000 C   0  0
   16.8764    6.2451    0.0000 C   0  0
   16.1527    5.8301    0.0000 C   0  0
   15.4290    6.2451    0.0000 C   0  0
   14.7053    5.8301    0.0000 C   0  0
   13.9816    6.2451    0.0000 C   0  0
   13.2580    5.8301    0.0000 C   0  0
   12.5343    6.2451    0.0000 C   0  0
   11.8106    5.8301    0.0000 C   0  0
   11.0869    5.8301    0.0000 C   0  0
   10.3633    6.2451    0.0000 C   0  0
    9.6396    5.8301    0.0000 C   0  0
    8.9159    6.2451    0.0000 C   0  0
    8.1922    5.8301    0.0000 C   0  0
    7.4685    6.2451    0.0000 C   0  0
    6.7449    5.8301    0.0000 C   0  0
    6.0212    6.2451    0.0000 C   0  0
    5.2975    5.8301    0.0000 C   0  0
   16.5788    7.3767    0.0000 C   0  0
   15.8552    6.9632    0.0000 C   0  0
   15.1315    7.3767    0.0000 C   0  0
   14.4078    6.9632    0.0000 C   0  0
   13.6841    7.3767    0.0000 C   0  0
   12.9605    6.9632    0.0000 C   0  0
   12.2368    7.3767    0.0000 C   0  0
   11.5131    6.9632    0.0000 C   0  0
   10.7894    7.3767    0.0000 C   0  0
   10.0657    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6184    6.9632    0.0000 C   0  0
    7.8947    7.3767    0.0000 C   0  0
    7.1710    6.9632    0.0000 C   0  0
    6.4474    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   20.7561   10.0361    0.0000 C   0  0
   20.0324    9.6216    0.0000 C   0  0
   19.3087   10.0361    0.0000 C   0  0
   18.5850    9.6216    0.0000 C   0  0
   17.8614   10.0361    0.0000 C   0  0
   17.1377   10.0361    0.0000 C   0  0
   16.4140    9.6216    0.0000 C   0  0
   15.6903   10.0361    0.0000 C   0  0
   14.9666   10.0361    0.0000 C   0  0
   14.2430    9.6216    0.0000 C   0  0
   13.5193   10.0361    0.0000 C   0  0
   12.7956   10.0361    0.0000 C   0  0
   12.0719    9.6216    0.0000 C   0  0
   11.3483   10.0361    0.0000 C   0  0
   10.6246   10.0361    0.0000 C   0  0
    9.9009    9.6216    0.0000 C   0  0
    9.1772   10.0361    0.0000 C   0  0
    8.4535    9.6216    0.0000 C   0  0
    7.7299   10.0361    0.0000 C   0  0
    7.0062    9.6216    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011818

> <Synonyms>
LMGL03011818

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011818

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24501

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5828    7.3719    0.0000 C   0  0
   20.8660    6.9592    0.0000 C   0  0  1  0  0  0
   20.1496    7.3719    0.0000 C   0  0
   19.4328    6.9592    0.0000 O   0  0
   18.7163    7.3719    0.0000 C   0  0
   18.7163    8.2001    0.0000 O   0  0
   20.4519    6.2426    0.0000 O   0  0
   19.7353    5.8284    0.0000 C   0  0
   19.7353    5.0000    0.0000 O   0  0
   19.0188    6.2426    0.0000 C   0  0
   17.9997    6.9592    0.0000 C   0  0
   21.5828    8.1994    0.0000 O   0  0
   22.1679    8.7846    0.0000 C   0  0
   22.1679    9.6121    0.0000 C   0  0
   22.8846    8.3707    0.0000 O   0  0
   18.2967    5.8284    0.0000 C   0  0
   17.5745    6.2426    0.0000 C   0  0
   16.8523    5.8284    0.0000 C   0  0
   16.1301    6.2426    0.0000 C   0  0
   15.4078    5.8284    0.0000 C   0  0
   14.6856    6.2426    0.0000 C   0  0
   13.9634    5.8284    0.0000 C   0  0
   13.2412    6.2426    0.0000 C   0  0
   12.5190    5.8284    0.0000 C   0  0
   11.7968    6.2426    0.0000 C   0  0
   11.0746    5.8284    0.0000 C   0  0
   10.3524    6.2426    0.0000 C   0  0
    9.6302    5.8284    0.0000 C   0  0
    8.9080    6.2426    0.0000 C   0  0
    8.1857    5.8284    0.0000 C   0  0
    7.4635    6.2426    0.0000 C   0  0
    6.7413    5.8284    0.0000 C   0  0
    6.0191    6.2426    0.0000 C   0  0
   17.2776    7.3719    0.0000 C   0  0
   16.5554    6.9592    0.0000 C   0  0
   15.8331    7.3719    0.0000 C   0  0
   15.1109    6.9592    0.0000 C   0  0
   14.3887    7.3719    0.0000 C   0  0
   13.6665    6.9592    0.0000 C   0  0
   12.9443    7.3719    0.0000 C   0  0
   12.2221    6.9592    0.0000 C   0  0
   11.4999    7.3719    0.0000 C   0  0
   10.7777    6.9592    0.0000 C   0  0
   10.0555    7.3719    0.0000 C   0  0
    9.3333    6.9592    0.0000 C   0  0
    8.6110    7.3719    0.0000 C   0  0
    7.8888    6.9592    0.0000 C   0  0
    7.1666    7.3719    0.0000 C   0  0
    6.4444    6.9592    0.0000 C   0  0
    5.7222    7.3719    0.0000 C   0  0
    5.0000    6.9592    0.0000 C   0  0
   21.4463   10.0259    0.0000 C   0  0
   20.7241    9.6122    0.0000 C   0  0
   20.0019   10.0259    0.0000 C   0  0
   19.2797    9.6122    0.0000 C   0  0
   18.5575   10.0259    0.0000 C   0  0
   17.8353   10.0259    0.0000 C   0  0
   17.1131    9.6122    0.0000 C   0  0
   16.3909   10.0259    0.0000 C   0  0
   15.6686   10.0259    0.0000 C   0  0
   14.9464    9.6122    0.0000 C   0  0
   14.2242   10.0259    0.0000 C   0  0
   13.5020   10.0259    0.0000 C   0  0
   12.7798    9.6122    0.0000 C   0  0
   12.0576   10.0259    0.0000 C   0  0
   11.3354   10.0259    0.0000 C   0  0
   10.6132    9.6122    0.0000 C   0  0
    9.8910   10.0259    0.0000 C   0  0
    9.1688    9.6122    0.0000 C   0  0
    8.4465   10.0259    0.0000 C   0  0
    7.7243    9.6122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011819

> <Synonyms>
LMGL03011819

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011819

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24502

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1446    7.3909    0.0000 C   0  0
   21.4221    6.9749    0.0000 C   0  0  1  0  0  0
   20.6998    7.3909    0.0000 C   0  0
   19.9773    6.9749    0.0000 O   0  0
   19.2550    7.3909    0.0000 C   0  0
   19.2550    8.2258    0.0000 O   0  0
   21.0046    6.2526    0.0000 O   0  0
   20.2822    5.8351    0.0000 C   0  0
   20.2822    5.0000    0.0000 O   0  0
   19.5600    6.2526    0.0000 C   0  0
   18.5327    6.9749    0.0000 C   0  0
   22.1446    8.2251    0.0000 O   0  0
   22.7344    8.8149    0.0000 C   0  0
   22.7344    9.6491    0.0000 C   0  0
   23.4568    8.3978    0.0000 O   0  0
   18.8321    5.8351    0.0000 C   0  0
   18.1041    6.2526    0.0000 C   0  0
   17.3761    5.8351    0.0000 C   0  0
   16.6481    6.2526    0.0000 C   0  0
   15.9201    5.8351    0.0000 C   0  0
   15.1921    6.2526    0.0000 C   0  0
   14.4641    5.8351    0.0000 C   0  0
   13.7361    6.2526    0.0000 C   0  0
   13.0081    6.2526    0.0000 C   0  0
   12.2801    5.8351    0.0000 C   0  0
   11.5520    6.2526    0.0000 C   0  0
   10.8240    6.2526    0.0000 C   0  0
   10.0960    5.8351    0.0000 C   0  0
    9.3680    6.2526    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   17.8048    7.3909    0.0000 C   0  0
   17.0768    6.9749    0.0000 C   0  0
   16.3488    7.3909    0.0000 C   0  0
   15.6208    6.9749    0.0000 C   0  0
   14.8928    7.3909    0.0000 C   0  0
   14.1648    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    6.9749    0.0000 C   0  0
   10.5247    7.3909    0.0000 C   0  0
    9.7967    6.9749    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
   22.0070   10.0662    0.0000 C   0  0
   21.2790    9.6492    0.0000 C   0  0
   20.5510   10.0662    0.0000 C   0  0
   19.8230    9.6492    0.0000 C   0  0
   19.0950   10.0662    0.0000 C   0  0
   18.3670   10.0662    0.0000 C   0  0
   17.6390    9.6492    0.0000 C   0  0
   16.9110   10.0662    0.0000 C   0  0
   16.1830   10.0662    0.0000 C   0  0
   15.4550    9.6492    0.0000 C   0  0
   14.7270   10.0662    0.0000 C   0  0
   13.9990   10.0662    0.0000 C   0  0
   13.2709    9.6492    0.0000 C   0  0
   12.5429   10.0662    0.0000 C   0  0
   11.8149   10.0662    0.0000 C   0  0
   11.0869    9.6492    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309   10.0662    0.0000 C   0  0
    8.9029    9.6492    0.0000 C   0  0
    8.1749   10.0662    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011820

> <Synonyms>
LMGL03011820

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011820

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24503

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1110    7.3862    0.0000 C   0  0
   21.3898    6.9710    0.0000 C   0  0  1  0  0  0
   20.6690    7.3862    0.0000 C   0  0
   19.9479    6.9710    0.0000 O   0  0
   19.2271    7.3862    0.0000 C   0  0
   19.2271    8.2194    0.0000 O   0  0
   20.9732    6.2501    0.0000 O   0  0
   20.2522    5.8334    0.0000 C   0  0
   20.2522    5.0000    0.0000 O   0  0
   19.5314    6.2501    0.0000 C   0  0
   18.5061    6.9710    0.0000 C   0  0
   22.1110    8.2187    0.0000 O   0  0
   22.6996    8.8075    0.0000 C   0  0
   22.6996    9.6400    0.0000 C   0  0
   23.4206    8.3911    0.0000 O   0  0
   18.8049    5.8334    0.0000 C   0  0
   18.0784    6.2501    0.0000 C   0  0
   17.3518    5.8334    0.0000 C   0  0
   16.6252    6.2501    0.0000 C   0  0
   15.8986    5.8334    0.0000 C   0  0
   15.1721    6.2501    0.0000 C   0  0
   14.4455    5.8334    0.0000 C   0  0
   13.7189    6.2501    0.0000 C   0  0
   12.9923    5.8334    0.0000 C   0  0
   12.2658    6.2501    0.0000 C   0  0
   11.5392    5.8334    0.0000 C   0  0
   10.8126    5.8334    0.0000 C   0  0
   10.0860    6.2501    0.0000 C   0  0
    9.3595    5.8334    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9063    5.8334    0.0000 C   0  0
    7.1797    6.2501    0.0000 C   0  0
    6.4532    5.8334    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8334    0.0000 C   0  0
   17.7797    7.3862    0.0000 C   0  0
   17.0531    6.9710    0.0000 C   0  0
   16.3265    7.3862    0.0000 C   0  0
   15.5999    6.9710    0.0000 C   0  0
   14.8734    7.3862    0.0000 C   0  0
   14.1468    6.9710    0.0000 C   0  0
   13.4202    7.3862    0.0000 C   0  0
   12.6936    7.3862    0.0000 C   0  0
   11.9671    6.9710    0.0000 C   0  0
   11.2405    7.3862    0.0000 C   0  0
   10.5139    6.9710    0.0000 C   0  0
    9.7873    7.3862    0.0000 C   0  0
    9.0608    6.9710    0.0000 C   0  0
    8.3342    7.3862    0.0000 C   0  0
   21.9736   10.0563    0.0000 C   0  0
   21.2470    9.6401    0.0000 C   0  0
   20.5205   10.0563    0.0000 C   0  0
   19.7939    9.6401    0.0000 C   0  0
   19.0673   10.0563    0.0000 C   0  0
   18.3407   10.0563    0.0000 C   0  0
   17.6142    9.6401    0.0000 C   0  0
   16.8876   10.0563    0.0000 C   0  0
   16.1610   10.0563    0.0000 C   0  0
   15.4344    9.6401    0.0000 C   0  0
   14.7079   10.0563    0.0000 C   0  0
   13.9813   10.0563    0.0000 C   0  0
   13.2547    9.6401    0.0000 C   0  0
   12.5281   10.0563    0.0000 C   0  0
   11.8016   10.0563    0.0000 C   0  0
   11.0750    9.6401    0.0000 C   0  0
   10.3484   10.0563    0.0000 C   0  0
    9.6218   10.0563    0.0000 C   0  0
    8.8953    9.6401    0.0000 C   0  0
    8.1687   10.0563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011821

> <Synonyms>
LMGL03011821

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011821

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24504

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0422    7.3766    0.0000 C   0  0
   21.3240    6.9631    0.0000 C   0  0  1  0  0  0
   20.6060    7.3766    0.0000 C   0  0
   19.8878    6.9631    0.0000 O   0  0
   19.1699    7.3766    0.0000 C   0  0
   19.1699    8.2065    0.0000 O   0  0
   20.9090    6.2451    0.0000 O   0  0
   20.1909    5.8301    0.0000 C   0  0
   20.1909    5.0000    0.0000 O   0  0
   19.4730    6.2451    0.0000 C   0  0
   18.4519    6.9631    0.0000 C   0  0
   22.0422    8.2058    0.0000 O   0  0
   22.6284    8.7922    0.0000 C   0  0
   22.6284    9.6213    0.0000 C   0  0
   23.3466    8.3775    0.0000 O   0  0
   18.7495    5.8301    0.0000 C   0  0
   18.0258    6.2451    0.0000 C   0  0
   17.3021    5.8301    0.0000 C   0  0
   16.5785    6.2451    0.0000 C   0  0
   15.8548    5.8301    0.0000 C   0  0
   15.1312    6.2451    0.0000 C   0  0
   14.4075    5.8301    0.0000 C   0  0
   13.6839    6.2451    0.0000 C   0  0
   12.9602    5.8301    0.0000 C   0  0
   12.2366    6.2451    0.0000 C   0  0
   11.5129    5.8301    0.0000 C   0  0
   10.7892    6.2451    0.0000 C   0  0
   10.0656    5.8301    0.0000 C   0  0
    9.3419    6.2451    0.0000 C   0  0
    8.6183    5.8301    0.0000 C   0  0
    7.8946    6.2451    0.0000 C   0  0
    7.1710    5.8301    0.0000 C   0  0
    6.4473    6.2451    0.0000 C   0  0
    5.7237    5.8301    0.0000 C   0  0
    5.0000    6.2451    0.0000 C   0  0
   17.7283    7.3766    0.0000 C   0  0
   17.0046    6.9631    0.0000 C   0  0
   16.2810    7.3766    0.0000 C   0  0
   15.5573    6.9631    0.0000 C   0  0
   14.8337    7.3766    0.0000 C   0  0
   14.1100    6.9631    0.0000 C   0  0
   13.3864    7.3766    0.0000 C   0  0
   12.6627    6.9631    0.0000 C   0  0
   11.9391    7.3766    0.0000 C   0  0
   11.2154    6.9631    0.0000 C   0  0
   10.4917    7.3766    0.0000 C   0  0
    9.7681    6.9631    0.0000 C   0  0
    9.0444    7.3766    0.0000 C   0  0
    8.3208    6.9631    0.0000 C   0  0
    7.5971    7.3766    0.0000 C   0  0
   21.9054   10.0359    0.0000 C   0  0
   21.1817    9.6214    0.0000 C   0  0
   20.4581   10.0359    0.0000 C   0  0
   19.7344    9.6214    0.0000 C   0  0
   19.0108   10.0359    0.0000 C   0  0
   18.2871   10.0359    0.0000 C   0  0
   17.5635    9.6214    0.0000 C   0  0
   16.8398   10.0359    0.0000 C   0  0
   16.1162   10.0359    0.0000 C   0  0
   15.3925    9.6214    0.0000 C   0  0
   14.6688   10.0359    0.0000 C   0  0
   13.9452   10.0359    0.0000 C   0  0
   13.2215    9.6214    0.0000 C   0  0
   12.4979   10.0359    0.0000 C   0  0
   11.7742   10.0359    0.0000 C   0  0
   11.0506    9.6214    0.0000 C   0  0
   10.3269   10.0359    0.0000 C   0  0
    9.6033   10.0359    0.0000 C   0  0
    8.8796    9.6214    0.0000 C   0  0
    8.1559   10.0359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011822

> <Synonyms>
LMGL03011822

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011822

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24505

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3527    7.3816    0.0000 C   0  0
   20.6330    6.9672    0.0000 C   0  0  1  0  0  0
   19.9136    7.3816    0.0000 C   0  0
   19.1938    6.9672    0.0000 O   0  0
   18.4744    7.3816    0.0000 C   0  0
   18.4744    8.2132    0.0000 O   0  0
   20.2171    6.2477    0.0000 O   0  0
   19.4976    5.8318    0.0000 C   0  0
   19.4976    5.0000    0.0000 O   0  0
   18.7782    6.2477    0.0000 C   0  0
   17.7549    6.9672    0.0000 C   0  0
   21.3527    8.2125    0.0000 O   0  0
   21.9402    8.8001    0.0000 C   0  0
   21.9402    9.6310    0.0000 C   0  0
   22.6598    8.3845    0.0000 O   0  0
   18.0531    5.8318    0.0000 C   0  0
   17.3279    6.2477    0.0000 C   0  0
   16.6027    5.8318    0.0000 C   0  0
   15.8776    6.2477    0.0000 C   0  0
   15.1524    5.8318    0.0000 C   0  0
   14.4272    6.2477    0.0000 C   0  0
   13.7021    5.8318    0.0000 C   0  0
   12.9769    6.2477    0.0000 C   0  0
   12.2517    5.8318    0.0000 C   0  0
   11.5265    6.2477    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3510    5.8318    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4503    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.0298    7.3816    0.0000 C   0  0
   16.3046    6.9672    0.0000 C   0  0
   15.5794    7.3816    0.0000 C   0  0
   14.8543    6.9672    0.0000 C   0  0
   14.1291    7.3816    0.0000 C   0  0
   13.4039    6.9672    0.0000 C   0  0
   12.6788    7.3816    0.0000 C   0  0
   11.9536    7.3816    0.0000 C   0  0
   11.2284    6.9672    0.0000 C   0  0
   10.5032    7.3816    0.0000 C   0  0
    9.7781    6.9672    0.0000 C   0  0
    9.0529    7.3816    0.0000 C   0  0
    8.3277    6.9672    0.0000 C   0  0
    7.6026    7.3816    0.0000 C   0  0
    6.8774    6.9672    0.0000 C   0  0
   21.2156   10.0465    0.0000 C   0  0
   20.4905    9.6311    0.0000 C   0  0
   19.7653   10.0465    0.0000 C   0  0
   19.0401    9.6311    0.0000 C   0  0
   18.3150   10.0465    0.0000 C   0  0
   17.5898   10.0465    0.0000 C   0  0
   16.8646    9.6311    0.0000 C   0  0
   16.1394   10.0465    0.0000 C   0  0
   15.4143   10.0465    0.0000 C   0  0
   14.6891    9.6311    0.0000 C   0  0
   13.9639   10.0465    0.0000 C   0  0
   13.2388   10.0465    0.0000 C   0  0
   12.5136    9.6311    0.0000 C   0  0
   11.7884   10.0465    0.0000 C   0  0
   11.0632   10.0465    0.0000 C   0  0
   10.3381    9.6311    0.0000 C   0  0
    9.6129   10.0465    0.0000 C   0  0
    8.8877   10.0465    0.0000 C   0  0
    8.1626    9.6311    0.0000 C   0  0
    7.4374   10.0465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011823

> <Synonyms>
LMGL03011823

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011823

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24506

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8178    7.4106    0.0000 C   0  0
   20.0893    6.9912    0.0000 C   0  0  1  0  0  0
   19.3612    7.4106    0.0000 C   0  0
   18.6327    6.9912    0.0000 O   0  0
   17.9045    7.4106    0.0000 C   0  0
   17.9045    8.2523    0.0000 O   0  0
   19.6684    6.2629    0.0000 O   0  0
   18.9401    5.8420    0.0000 C   0  0
   18.9401    5.0000    0.0000 O   0  0
   18.2119    6.2629    0.0000 C   0  0
   17.1762    6.9912    0.0000 C   0  0
   20.8178    8.2516    0.0000 O   0  0
   21.4125    8.8464    0.0000 C   0  0
   21.4125    9.6874    0.0000 C   0  0
   22.1409    8.4257    0.0000 O   0  0
   17.4780    5.8420    0.0000 C   0  0
   16.7440    6.2629    0.0000 C   0  0
   16.0100    5.8420    0.0000 C   0  0
   15.2760    5.8420    0.0000 C   0  0
   14.5420    6.2629    0.0000 C   0  0
   13.8080    5.8420    0.0000 C   0  0
   13.0740    5.8420    0.0000 C   0  0
   12.3400    6.2629    0.0000 C   0  0
   11.6060    5.8420    0.0000 C   0  0
   10.8720    5.8420    0.0000 C   0  0
   10.1380    6.2629    0.0000 C   0  0
    9.4040    5.8420    0.0000 C   0  0
    8.6700    5.8420    0.0000 C   0  0
    7.9360    6.2629    0.0000 C   0  0
    7.2020    5.8420    0.0000 C   0  0
    6.4680    5.8420    0.0000 C   0  0
    5.7340    6.2629    0.0000 C   0  0
    5.0000    5.8420    0.0000 C   0  0
   16.4423    7.4106    0.0000 C   0  0
   15.7083    6.9912    0.0000 C   0  0
   14.9743    7.4106    0.0000 C   0  0
   14.2403    6.9912    0.0000 C   0  0
   13.5063    7.4106    0.0000 C   0  0
   12.7723    6.9912    0.0000 C   0  0
   12.0383    7.4106    0.0000 C   0  0
   11.3043    7.4106    0.0000 C   0  0
   10.5703    6.9912    0.0000 C   0  0
    9.8363    7.4106    0.0000 C   0  0
    9.1023    7.4106    0.0000 C   0  0
    8.3683    6.9912    0.0000 C   0  0
    7.6343    7.4106    0.0000 C   0  0
    6.9002    6.9912    0.0000 C   0  0
    6.1662    7.4106    0.0000 C   0  0
   20.6791   10.1079    0.0000 C   0  0
   19.9451    9.6875    0.0000 C   0  0
   19.2111   10.1079    0.0000 C   0  0
   18.4771    9.6875    0.0000 C   0  0
   17.7431   10.1079    0.0000 C   0  0
   17.0091   10.1079    0.0000 C   0  0
   16.2751    9.6875    0.0000 C   0  0
   15.5411   10.1079    0.0000 C   0  0
   14.8071   10.1079    0.0000 C   0  0
   14.0731    9.6875    0.0000 C   0  0
   13.3391   10.1079    0.0000 C   0  0
   12.6051   10.1079    0.0000 C   0  0
   11.8711    9.6875    0.0000 C   0  0
   11.1371   10.1079    0.0000 C   0  0
   10.4031   10.1079    0.0000 C   0  0
    9.6691    9.6875    0.0000 C   0  0
    8.9351   10.1079    0.0000 C   0  0
    8.2011   10.1079    0.0000 C   0  0
    7.4671    9.6875    0.0000 C   0  0
    6.7331   10.1079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011824

> <Synonyms>
LMGL03011824

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011824

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24507

> <Molecular_Formula>
C62H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7197    7.3956    0.0000 C   0  0
   19.9958    6.9788    0.0000 C   0  0  1  0  0  0
   19.2721    7.3956    0.0000 C   0  0
   18.5481    6.9788    0.0000 O   0  0
   17.8244    7.3956    0.0000 C   0  0
   17.8244    8.2322    0.0000 O   0  0
   19.5774    6.2551    0.0000 O   0  0
   18.8537    5.8367    0.0000 C   0  0
   18.8537    5.0000    0.0000 O   0  0
   18.1300    6.2551    0.0000 C   0  0
   17.1007    6.9788    0.0000 C   0  0
   20.7197    8.2315    0.0000 O   0  0
   21.3107    8.8225    0.0000 C   0  0
   21.3107    9.6583    0.0000 C   0  0
   22.0346    8.4045    0.0000 O   0  0
   17.4006    5.8367    0.0000 C   0  0
   16.6712    6.2551    0.0000 C   0  0
   15.9417    5.8367    0.0000 C   0  0
   15.2123    5.8367    0.0000 C   0  0
   14.4828    6.2551    0.0000 C   0  0
   13.7534    5.8367    0.0000 C   0  0
   13.0239    5.8367    0.0000 C   0  0
   12.2945    6.2551    0.0000 C   0  0
   11.5650    5.8367    0.0000 C   0  0
   10.8356    5.8367    0.0000 C   0  0
   10.1061    6.2551    0.0000 C   0  0
    9.3767    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9178    6.2551    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2551    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2551    0.0000 C   0  0
   16.3713    7.3956    0.0000 C   0  0
   15.6419    6.9788    0.0000 C   0  0
   14.9124    7.3956    0.0000 C   0  0
   14.1830    6.9788    0.0000 C   0  0
   13.4535    7.3956    0.0000 C   0  0
   12.7241    6.9788    0.0000 C   0  0
   11.9946    7.3956    0.0000 C   0  0
   11.2652    6.9788    0.0000 C   0  0
   10.5357    7.3956    0.0000 C   0  0
    9.8063    6.9788    0.0000 C   0  0
    9.0768    7.3956    0.0000 C   0  0
    8.3474    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8885    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5819   10.0763    0.0000 C   0  0
   19.8524    9.6584    0.0000 C   0  0
   19.1230   10.0763    0.0000 C   0  0
   18.3935    9.6584    0.0000 C   0  0
   17.6641   10.0763    0.0000 C   0  0
   16.9346   10.0763    0.0000 C   0  0
   16.2052    9.6584    0.0000 C   0  0
   15.4757   10.0763    0.0000 C   0  0
   14.7463   10.0763    0.0000 C   0  0
   14.0168    9.6584    0.0000 C   0  0
   13.2874   10.0763    0.0000 C   0  0
   12.5579   10.0763    0.0000 C   0  0
   11.8285    9.6584    0.0000 C   0  0
   11.0990   10.0763    0.0000 C   0  0
   10.3696   10.0763    0.0000 C   0  0
    9.6401    9.6584    0.0000 C   0  0
    8.9107   10.0763    0.0000 C   0  0
    8.1812   10.0763    0.0000 C   0  0
    7.4518    9.6584    0.0000 C   0  0
    6.7223   10.0763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011825

> <Synonyms>
LMGL03011825

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011825

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24508

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7195    7.3956    0.0000 C   0  0
   19.9956    6.9788    0.0000 C   0  0  1  0  0  0
   19.2719    7.3956    0.0000 C   0  0
   18.5479    6.9788    0.0000 O   0  0
   17.8243    7.3956    0.0000 C   0  0
   17.8243    8.2321    0.0000 O   0  0
   19.5772    6.2550    0.0000 O   0  0
   18.8535    5.8367    0.0000 C   0  0
   18.8535    5.0000    0.0000 O   0  0
   18.1298    6.2550    0.0000 C   0  0
   17.1005    6.9788    0.0000 C   0  0
   20.7195    8.2314    0.0000 O   0  0
   21.3105    8.8225    0.0000 C   0  0
   21.3105    9.6583    0.0000 C   0  0
   22.0343    8.4045    0.0000 O   0  0
   17.4005    5.8367    0.0000 C   0  0
   16.6710    6.2550    0.0000 C   0  0
   15.9416    5.8367    0.0000 C   0  0
   15.2122    6.2550    0.0000 C   0  0
   14.4827    5.8367    0.0000 C   0  0
   13.7533    6.2550    0.0000 C   0  0
   13.0238    6.2550    0.0000 C   0  0
   12.2944    5.8367    0.0000 C   0  0
   11.5650    6.2550    0.0000 C   0  0
   10.8355    6.2550    0.0000 C   0  0
   10.1061    5.8367    0.0000 C   0  0
    9.3766    6.2550    0.0000 C   0  0
    8.6472    6.2550    0.0000 C   0  0
    7.9178    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3712    7.3956    0.0000 C   0  0
   15.6417    6.9788    0.0000 C   0  0
   14.9123    7.3956    0.0000 C   0  0
   14.1828    6.9788    0.0000 C   0  0
   13.4534    7.3956    0.0000 C   0  0
   12.7240    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2651    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0768    6.9788    0.0000 C   0  0
    8.3473    7.3956    0.0000 C   0  0
    7.6179    6.9788    0.0000 C   0  0
    6.8884    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5816   10.0762    0.0000 C   0  0
   19.8522    9.6584    0.0000 C   0  0
   19.1228   10.0762    0.0000 C   0  0
   18.3933    9.6584    0.0000 C   0  0
   17.6639   10.0762    0.0000 C   0  0
   16.9344   10.0762    0.0000 C   0  0
   16.2050    9.6584    0.0000 C   0  0
   15.4756   10.0762    0.0000 C   0  0
   14.7461   10.0762    0.0000 C   0  0
   14.0167    9.6584    0.0000 C   0  0
   13.2872   10.0762    0.0000 C   0  0
   12.5578   10.0762    0.0000 C   0  0
   11.8284    9.6584    0.0000 C   0  0
   11.0989   10.0762    0.0000 C   0  0
   10.3695   10.0762    0.0000 C   0  0
    9.6400    9.6584    0.0000 C   0  0
    8.9106   10.0762    0.0000 C   0  0
    8.1812   10.0762    0.0000 C   0  0
    7.4517    9.6584    0.0000 C   0  0
    6.7223   10.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011826

> <Synonyms>
LMGL03011826

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011826

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24509

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7193    7.3956    0.0000 C   0  0
   19.9954    6.9788    0.0000 C   0  0  1  0  0  0
   19.2717    7.3956    0.0000 C   0  0
   18.5477    6.9788    0.0000 O   0  0
   17.8241    7.3956    0.0000 C   0  0
   17.8241    8.2321    0.0000 O   0  0
   19.5771    6.2550    0.0000 O   0  0
   18.8533    5.8367    0.0000 C   0  0
   18.8533    5.0000    0.0000 O   0  0
   18.1296    6.2550    0.0000 C   0  0
   17.1003    6.9788    0.0000 C   0  0
   20.7193    8.2314    0.0000 O   0  0
   21.3103    8.8224    0.0000 C   0  0
   21.3103    9.6582    0.0000 C   0  0
   22.0341    8.4044    0.0000 O   0  0
   17.4003    5.8367    0.0000 C   0  0
   16.6709    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2120    6.2550    0.0000 C   0  0
   14.4826    5.8367    0.0000 C   0  0
   13.7532    6.2550    0.0000 C   0  0
   13.0237    5.8367    0.0000 C   0  0
   12.2943    6.2550    0.0000 C   0  0
   11.5649    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3710    7.3956    0.0000 C   0  0
   15.6416    6.9788    0.0000 C   0  0
   14.9121    7.3956    0.0000 C   0  0
   14.1827    6.9788    0.0000 C   0  0
   13.4533    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9944    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8061    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6178    7.3956    0.0000 C   0  0
    6.8884    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5814   10.0761    0.0000 C   0  0
   19.8520    9.6583    0.0000 C   0  0
   19.1226   10.0761    0.0000 C   0  0
   18.3931    9.6583    0.0000 C   0  0
   17.6637   10.0761    0.0000 C   0  0
   16.9343   10.0761    0.0000 C   0  0
   16.2049    9.6583    0.0000 C   0  0
   15.4754   10.0761    0.0000 C   0  0
   14.7460   10.0761    0.0000 C   0  0
   14.0166    9.6583    0.0000 C   0  0
   13.2871   10.0761    0.0000 C   0  0
   12.5577   10.0761    0.0000 C   0  0
   11.8283    9.6583    0.0000 C   0  0
   11.0988   10.0761    0.0000 C   0  0
   10.3694   10.0761    0.0000 C   0  0
    9.6400    9.6583    0.0000 C   0  0
    8.9106   10.0761    0.0000 C   0  0
    8.1811   10.0761    0.0000 C   0  0
    7.4517    9.6583    0.0000 C   0  0
    6.7223   10.0761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011827

> <Synonyms>
LMGL03011827

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011827

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24510

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7191    7.3955    0.0000 C   0  0
   19.9952    6.9788    0.0000 C   0  0  1  0  0  0
   19.2715    7.3955    0.0000 C   0  0
   18.5476    6.9788    0.0000 O   0  0
   17.8239    7.3955    0.0000 C   0  0
   17.8239    8.2320    0.0000 O   0  0
   19.5769    6.2550    0.0000 O   0  0
   18.8531    5.8367    0.0000 C   0  0
   18.8531    5.0000    0.0000 O   0  0
   18.1295    6.2550    0.0000 C   0  0
   17.1002    6.9788    0.0000 C   0  0
   20.7191    8.2313    0.0000 O   0  0
   21.3100    8.8224    0.0000 C   0  0
   21.3100    9.6582    0.0000 C   0  0
   22.0339    8.4044    0.0000 O   0  0
   17.4001    5.8367    0.0000 C   0  0
   16.6707    6.2550    0.0000 C   0  0
   15.9413    5.8367    0.0000 C   0  0
   15.2119    6.2550    0.0000 C   0  0
   14.4825    5.8367    0.0000 C   0  0
   13.7530    6.2550    0.0000 C   0  0
   13.0236    5.8367    0.0000 C   0  0
   12.2942    6.2550    0.0000 C   0  0
   11.5648    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1059    6.2550    0.0000 C   0  0
    9.3765    5.8367    0.0000 C   0  0
    8.6471    6.2550    0.0000 C   0  0
    7.9177    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4588    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3709    7.3955    0.0000 C   0  0
   15.6414    6.9788    0.0000 C   0  0
   14.9120    7.3955    0.0000 C   0  0
   14.1826    6.9788    0.0000 C   0  0
   13.4532    7.3955    0.0000 C   0  0
   12.7238    6.9788    0.0000 C   0  0
   11.9943    7.3955    0.0000 C   0  0
   11.2649    7.3955    0.0000 C   0  0
   10.5355    6.9788    0.0000 C   0  0
    9.8061    7.3955    0.0000 C   0  0
    9.0766    7.3955    0.0000 C   0  0
    8.3472    6.9788    0.0000 C   0  0
    7.6178    7.3955    0.0000 C   0  0
    6.8884    7.3955    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4295    7.3955    0.0000 C   0  0
   20.5812   10.0761    0.0000 C   0  0
   19.8518    9.6583    0.0000 C   0  0
   19.1224   10.0761    0.0000 C   0  0
   18.3930    9.6583    0.0000 C   0  0
   17.6635   10.0761    0.0000 C   0  0
   16.9341   10.0761    0.0000 C   0  0
   16.2047    9.6583    0.0000 C   0  0
   15.4753   10.0761    0.0000 C   0  0
   14.7459   10.0761    0.0000 C   0  0
   14.0164    9.6583    0.0000 C   0  0
   13.2870   10.0761    0.0000 C   0  0
   12.5576   10.0761    0.0000 C   0  0
   11.8282    9.6583    0.0000 C   0  0
   11.0988   10.0761    0.0000 C   0  0
   10.3693   10.0761    0.0000 C   0  0
    9.6399    9.6583    0.0000 C   0  0
    8.9105   10.0761    0.0000 C   0  0
    8.1811   10.0761    0.0000 C   0  0
    7.4517    9.6583    0.0000 C   0  0
    6.7222   10.0761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011828

> <Synonyms>
LMGL03011828

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011828

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24511

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8928    7.3767    0.0000 C   0  0
   20.1745    6.9632    0.0000 C   0  0  1  0  0  0
   19.4566    7.3767    0.0000 C   0  0
   18.7384    6.9632    0.0000 O   0  0
   18.0204    7.3767    0.0000 C   0  0
   18.0204    8.2066    0.0000 O   0  0
   19.7595    6.2451    0.0000 O   0  0
   19.0415    5.8301    0.0000 C   0  0
   19.0415    5.0000    0.0000 O   0  0
   18.3235    6.2451    0.0000 C   0  0
   17.3024    6.9632    0.0000 C   0  0
   20.8928    8.2059    0.0000 O   0  0
   21.4791    8.7923    0.0000 C   0  0
   21.4791    9.6215    0.0000 C   0  0
   22.1972    8.3775    0.0000 O   0  0
   17.6000    5.8301    0.0000 C   0  0
   16.8763    6.2451    0.0000 C   0  0
   16.1526    5.8301    0.0000 C   0  0
   15.4289    6.2451    0.0000 C   0  0
   14.7053    5.8301    0.0000 C   0  0
   13.9816    6.2451    0.0000 C   0  0
   13.2579    5.8301    0.0000 C   0  0
   12.5343    6.2451    0.0000 C   0  0
   11.8106    5.8301    0.0000 C   0  0
   11.0869    6.2451    0.0000 C   0  0
   10.3632    5.8301    0.0000 C   0  0
    9.6396    6.2451    0.0000 C   0  0
    8.9159    5.8301    0.0000 C   0  0
    8.1922    6.2451    0.0000 C   0  0
    7.4685    5.8301    0.0000 C   0  0
    6.7449    6.2451    0.0000 C   0  0
    6.0212    5.8301    0.0000 C   0  0
    5.2975    6.2451    0.0000 C   0  0
   16.5788    7.3767    0.0000 C   0  0
   15.8551    6.9632    0.0000 C   0  0
   15.1314    7.3767    0.0000 C   0  0
   14.4078    6.9632    0.0000 C   0  0
   13.6841    7.3767    0.0000 C   0  0
   12.9604    6.9632    0.0000 C   0  0
   12.2367    7.3767    0.0000 C   0  0
   11.5131    6.9632    0.0000 C   0  0
   10.7894    7.3767    0.0000 C   0  0
   10.0657    6.9632    0.0000 C   0  0
    9.3420    7.3767    0.0000 C   0  0
    8.6184    6.9632    0.0000 C   0  0
    7.8947    7.3767    0.0000 C   0  0
    7.1710    6.9632    0.0000 C   0  0
    6.4473    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   20.7560   10.0361    0.0000 C   0  0
   20.0323    9.6216    0.0000 C   0  0
   19.3086   10.0361    0.0000 C   0  0
   18.5850    9.6216    0.0000 C   0  0
   17.8613   10.0361    0.0000 C   0  0
   17.1376   10.0361    0.0000 C   0  0
   16.4139    9.6216    0.0000 C   0  0
   15.6903   10.0361    0.0000 C   0  0
   14.9666   10.0361    0.0000 C   0  0
   14.2429    9.6216    0.0000 C   0  0
   13.5193   10.0361    0.0000 C   0  0
   12.7956   10.0361    0.0000 C   0  0
   12.0719    9.6216    0.0000 C   0  0
   11.3482   10.0361    0.0000 C   0  0
   10.6246   10.0361    0.0000 C   0  0
    9.9009    9.6216    0.0000 C   0  0
    9.1772   10.0361    0.0000 C   0  0
    8.4535   10.0361    0.0000 C   0  0
    7.7299    9.6216    0.0000 C   0  0
    7.0062   10.0361    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011829

> <Synonyms>
LMGL03011829

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011829

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24512

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1111    7.3862    0.0000 C   0  0
   21.3900    6.9711    0.0000 C   0  0  1  0  0  0
   20.6692    7.3862    0.0000 C   0  0
   19.9480    6.9711    0.0000 O   0  0
   19.2272    7.3862    0.0000 C   0  0
   19.2272    8.2195    0.0000 O   0  0
   20.9733    6.2501    0.0000 O   0  0
   20.2524    5.8335    0.0000 C   0  0
   20.2524    5.0000    0.0000 O   0  0
   19.5315    6.2501    0.0000 C   0  0
   18.5063    6.9711    0.0000 C   0  0
   22.1111    8.2188    0.0000 O   0  0
   22.6997    8.8075    0.0000 C   0  0
   22.6997    9.6400    0.0000 C   0  0
   23.4208    8.3911    0.0000 O   0  0
   18.8051    5.8335    0.0000 C   0  0
   18.0785    6.2501    0.0000 C   0  0
   17.3519    5.8335    0.0000 C   0  0
   16.6253    6.2501    0.0000 C   0  0
   15.8987    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4456    5.8335    0.0000 C   0  0
   13.7190    6.2501    0.0000 C   0  0
   12.9924    5.8335    0.0000 C   0  0
   12.2658    6.2501    0.0000 C   0  0
   11.5392    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8335    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9063    5.8335    0.0000 C   0  0
    7.1797    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   17.7798    7.3862    0.0000 C   0  0
   17.0532    6.9711    0.0000 C   0  0
   16.3266    7.3862    0.0000 C   0  0
   15.6000    6.9711    0.0000 C   0  0
   14.8734    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4203    7.3862    0.0000 C   0  0
   12.6937    6.9711    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2405    6.9711    0.0000 C   0  0
   10.5140    7.3862    0.0000 C   0  0
    9.7874    6.9711    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
   21.9738   10.0563    0.0000 C   0  0
   21.2472    9.6401    0.0000 C   0  0
   20.5206    9.6401    0.0000 C   0  0
   19.7940   10.0563    0.0000 C   0  0
   19.0674    9.6401    0.0000 C   0  0
   18.3409    9.6401    0.0000 C   0  0
   17.6143   10.0563    0.0000 C   0  0
   16.8877    9.6401    0.0000 C   0  0
   16.1611    9.6401    0.0000 C   0  0
   15.4345   10.0563    0.0000 C   0  0
   14.7079    9.6401    0.0000 C   0  0
   13.9814    9.6401    0.0000 C   0  0
   13.2548   10.0563    0.0000 C   0  0
   12.5282    9.6401    0.0000 C   0  0
   11.8016    9.6401    0.0000 C   0  0
   11.0750   10.0563    0.0000 C   0  0
   10.3485    9.6401    0.0000 C   0  0
    9.6219    9.6401    0.0000 C   0  0
    8.8953   10.0563    0.0000 C   0  0
    8.1687    9.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011830

> <Synonyms>
LMGL03011830

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011830

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24513

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1109    7.3862    0.0000 C   0  0
   21.3898    6.9710    0.0000 C   0  0  1  0  0  0
   20.6689    7.3862    0.0000 C   0  0
   19.9478    6.9710    0.0000 O   0  0
   19.2270    7.3862    0.0000 C   0  0
   19.2270    8.2194    0.0000 O   0  0
   20.9731    6.2501    0.0000 O   0  0
   20.2522    5.8334    0.0000 C   0  0
   20.2522    5.0000    0.0000 O   0  0
   19.5314    6.2501    0.0000 C   0  0
   18.5061    6.9710    0.0000 C   0  0
   22.1109    8.2187    0.0000 O   0  0
   22.6995    8.8074    0.0000 C   0  0
   22.6995    9.6400    0.0000 C   0  0
   23.4205    8.3911    0.0000 O   0  0
   18.8049    5.8334    0.0000 C   0  0
   18.0783    6.2501    0.0000 C   0  0
   17.3517    5.8334    0.0000 C   0  0
   16.6252    6.2501    0.0000 C   0  0
   15.8986    5.8334    0.0000 C   0  0
   15.1720    6.2501    0.0000 C   0  0
   14.4454    5.8334    0.0000 C   0  0
   13.7189    6.2501    0.0000 C   0  0
   12.9923    5.8334    0.0000 C   0  0
   12.2657    6.2501    0.0000 C   0  0
   11.5392    5.8334    0.0000 C   0  0
   10.8126    6.2501    0.0000 C   0  0
   10.0860    5.8334    0.0000 C   0  0
    9.3594    6.2501    0.0000 C   0  0
    8.6329    5.8334    0.0000 C   0  0
    7.9063    6.2501    0.0000 C   0  0
    7.1797    5.8334    0.0000 C   0  0
    6.4531    6.2501    0.0000 C   0  0
    5.7266    5.8334    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   17.7796    7.3862    0.0000 C   0  0
   17.0530    6.9710    0.0000 C   0  0
   16.3265    7.3862    0.0000 C   0  0
   15.5999    6.9710    0.0000 C   0  0
   14.8733    7.3862    0.0000 C   0  0
   14.1467    6.9710    0.0000 C   0  0
   13.4202    7.3862    0.0000 C   0  0
   12.6936    7.3862    0.0000 C   0  0
   11.9670    6.9710    0.0000 C   0  0
   11.2405    7.3862    0.0000 C   0  0
   10.5139    6.9710    0.0000 C   0  0
    9.7873    7.3862    0.0000 C   0  0
    9.0607    6.9710    0.0000 C   0  0
    8.3342    7.3862    0.0000 C   0  0
   21.9735   10.0562    0.0000 C   0  0
   21.2470    9.6401    0.0000 C   0  0
   20.5204    9.6401    0.0000 C   0  0
   19.7938   10.0562    0.0000 C   0  0
   19.0673    9.6401    0.0000 C   0  0
   18.3407    9.6401    0.0000 C   0  0
   17.6141   10.0562    0.0000 C   0  0
   16.8875    9.6401    0.0000 C   0  0
   16.1610    9.6401    0.0000 C   0  0
   15.4344   10.0562    0.0000 C   0  0
   14.7078    9.6401    0.0000 C   0  0
   13.9812    9.6401    0.0000 C   0  0
   13.2547   10.0562    0.0000 C   0  0
   12.5281    9.6401    0.0000 C   0  0
   11.8015    9.6401    0.0000 C   0  0
   11.0750   10.0562    0.0000 C   0  0
   10.3484    9.6401    0.0000 C   0  0
    9.6218    9.6401    0.0000 C   0  0
    8.8952   10.0562    0.0000 C   0  0
    8.1687    9.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011831

> <Synonyms>
LMGL03011831

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011831

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24514

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3529    7.3816    0.0000 C   0  0
   20.6331    6.9672    0.0000 C   0  0  1  0  0  0
   19.9137    7.3816    0.0000 C   0  0
   19.1939    6.9672    0.0000 O   0  0
   18.4745    7.3816    0.0000 C   0  0
   18.4745    8.2132    0.0000 O   0  0
   20.2173    6.2477    0.0000 O   0  0
   19.4977    5.8318    0.0000 C   0  0
   19.4977    5.0000    0.0000 O   0  0
   18.7783    6.2477    0.0000 C   0  0
   17.7550    6.9672    0.0000 C   0  0
   21.3529    8.2125    0.0000 O   0  0
   21.9404    8.8001    0.0000 C   0  0
   21.9404    9.6311    0.0000 C   0  0
   22.6600    8.3846    0.0000 O   0  0
   18.0532    5.8318    0.0000 C   0  0
   17.3280    6.2477    0.0000 C   0  0
   16.6028    5.8318    0.0000 C   0  0
   15.8777    6.2477    0.0000 C   0  0
   15.1525    5.8318    0.0000 C   0  0
   14.4273    6.2477    0.0000 C   0  0
   13.7021    5.8318    0.0000 C   0  0
   12.9770    6.2477    0.0000 C   0  0
   12.2518    5.8318    0.0000 C   0  0
   11.5266    6.2477    0.0000 C   0  0
   10.8014    5.8318    0.0000 C   0  0
   10.0762    6.2477    0.0000 C   0  0
    9.3511    5.8318    0.0000 C   0  0
    8.6259    6.2477    0.0000 C   0  0
    7.9007    5.8318    0.0000 C   0  0
    7.1755    6.2477    0.0000 C   0  0
    6.4504    5.8318    0.0000 C   0  0
    5.7252    6.2477    0.0000 C   0  0
    5.0000    5.8318    0.0000 C   0  0
   17.0299    7.3816    0.0000 C   0  0
   16.3047    6.9672    0.0000 C   0  0
   15.5795    7.3816    0.0000 C   0  0
   14.8544    6.9672    0.0000 C   0  0
   14.1292    7.3816    0.0000 C   0  0
   13.4040    6.9672    0.0000 C   0  0
   12.6788    7.3816    0.0000 C   0  0
   11.9537    6.9672    0.0000 C   0  0
   11.2285    7.3816    0.0000 C   0  0
   10.5033    6.9672    0.0000 C   0  0
    9.7781    7.3816    0.0000 C   0  0
    9.0529    6.9672    0.0000 C   0  0
    8.3278    7.3816    0.0000 C   0  0
    7.6026    6.9672    0.0000 C   0  0
    6.8774    7.3816    0.0000 C   0  0
   21.2158   10.0465    0.0000 C   0  0
   20.4906    9.6312    0.0000 C   0  0
   19.7654    9.6312    0.0000 C   0  0
   19.0402   10.0465    0.0000 C   0  0
   18.3151    9.6312    0.0000 C   0  0
   17.5899    9.6312    0.0000 C   0  0
   16.8647   10.0465    0.0000 C   0  0
   16.1395    9.6312    0.0000 C   0  0
   15.4144    9.6312    0.0000 C   0  0
   14.6892   10.0465    0.0000 C   0  0
   13.9640    9.6312    0.0000 C   0  0
   13.2388    9.6312    0.0000 C   0  0
   12.5136   10.0465    0.0000 C   0  0
   11.7885    9.6312    0.0000 C   0  0
   11.0633    9.6312    0.0000 C   0  0
   10.3381   10.0465    0.0000 C   0  0
    9.6129    9.6312    0.0000 C   0  0
    8.8878    9.6312    0.0000 C   0  0
    8.1626   10.0465    0.0000 C   0  0
    7.4374    9.6312    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011832

> <Synonyms>
LMGL03011832

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011832

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24515

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8180    7.4106    0.0000 C   0  0
   20.0895    6.9912    0.0000 C   0  0  1  0  0  0
   19.3613    7.4106    0.0000 C   0  0
   18.6328    6.9912    0.0000 O   0  0
   17.9046    7.4106    0.0000 C   0  0
   17.9046    8.2524    0.0000 O   0  0
   19.6685    6.2629    0.0000 O   0  0
   18.9402    5.8420    0.0000 C   0  0
   18.9402    5.0000    0.0000 O   0  0
   18.2120    6.2629    0.0000 C   0  0
   17.1763    6.9912    0.0000 C   0  0
   20.8180    8.2517    0.0000 O   0  0
   21.4126    8.8464    0.0000 C   0  0
   21.4126    9.6875    0.0000 C   0  0
   22.1410    8.4258    0.0000 O   0  0
   17.4781    5.8420    0.0000 C   0  0
   16.7441    6.2629    0.0000 C   0  0
   16.0101    5.8420    0.0000 C   0  0
   15.2761    5.8420    0.0000 C   0  0
   14.5421    6.2629    0.0000 C   0  0
   13.8081    5.8420    0.0000 C   0  0
   13.0741    5.8420    0.0000 C   0  0
   12.3401    6.2629    0.0000 C   0  0
   11.6061    5.8420    0.0000 C   0  0
   10.8721    5.8420    0.0000 C   0  0
   10.1381    6.2629    0.0000 C   0  0
    9.4040    5.8420    0.0000 C   0  0
    8.6700    5.8420    0.0000 C   0  0
    7.9360    6.2629    0.0000 C   0  0
    7.2020    5.8420    0.0000 C   0  0
    6.4680    5.8420    0.0000 C   0  0
    5.7340    6.2629    0.0000 C   0  0
    5.0000    5.8420    0.0000 C   0  0
   16.4424    7.4106    0.0000 C   0  0
   15.7084    6.9912    0.0000 C   0  0
   14.9744    7.4106    0.0000 C   0  0
   14.2403    6.9912    0.0000 C   0  0
   13.5063    7.4106    0.0000 C   0  0
   12.7723    6.9912    0.0000 C   0  0
   12.0383    7.4106    0.0000 C   0  0
   11.3043    7.4106    0.0000 C   0  0
   10.5703    6.9912    0.0000 C   0  0
    9.8363    7.4106    0.0000 C   0  0
    9.1023    6.9912    0.0000 C   0  0
    8.3683    7.4106    0.0000 C   0  0
    7.6343    6.9912    0.0000 C   0  0
    6.9003    7.4106    0.0000 C   0  0
    6.1663    6.9912    0.0000 C   0  0
   20.6792   10.1080    0.0000 C   0  0
   19.9452    9.6876    0.0000 C   0  0
   19.2112    9.6876    0.0000 C   0  0
   18.4772   10.1080    0.0000 C   0  0
   17.7432    9.6876    0.0000 C   0  0
   17.0092    9.6876    0.0000 C   0  0
   16.2752   10.1080    0.0000 C   0  0
   15.5412    9.6876    0.0000 C   0  0
   14.8072    9.6876    0.0000 C   0  0
   14.0732   10.1080    0.0000 C   0  0
   13.3391    9.6876    0.0000 C   0  0
   12.6051    9.6876    0.0000 C   0  0
   11.8711   10.1080    0.0000 C   0  0
   11.1371    9.6876    0.0000 C   0  0
   10.4031    9.6876    0.0000 C   0  0
    9.6691   10.1080    0.0000 C   0  0
    8.9351    9.6876    0.0000 C   0  0
    8.2011    9.6876    0.0000 C   0  0
    7.4671   10.1080    0.0000 C   0  0
    6.7331    9.6876    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011833

> <Synonyms>
LMGL03011833

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011833

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24516

> <Molecular_Formula>
C62H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.72069

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8178    7.4106    0.0000 C   0  0
   20.0893    6.9912    0.0000 C   0  0  1  0  0  0
   19.3611    7.4106    0.0000 C   0  0
   18.6326    6.9912    0.0000 O   0  0
   17.9044    7.4106    0.0000 C   0  0
   17.9044    8.2523    0.0000 O   0  0
   19.6683    6.2629    0.0000 O   0  0
   18.9401    5.8420    0.0000 C   0  0
   18.9401    5.0000    0.0000 O   0  0
   18.2119    6.2629    0.0000 C   0  0
   17.1761    6.9912    0.0000 C   0  0
   20.8178    8.2516    0.0000 O   0  0
   21.4124    8.8464    0.0000 C   0  0
   21.4124    9.6874    0.0000 C   0  0
   22.1408    8.4257    0.0000 O   0  0
   17.4780    5.8420    0.0000 C   0  0
   16.7440    6.2629    0.0000 C   0  0
   16.0100    5.8420    0.0000 C   0  0
   15.2760    5.8420    0.0000 C   0  0
   14.5420    6.2629    0.0000 C   0  0
   13.8080    5.8420    0.0000 C   0  0
   13.0740    5.8420    0.0000 C   0  0
   12.3400    6.2629    0.0000 C   0  0
   11.6060    5.8420    0.0000 C   0  0
   10.8720    5.8420    0.0000 C   0  0
   10.1380    6.2629    0.0000 C   0  0
    9.4040    5.8420    0.0000 C   0  0
    8.6700    5.8420    0.0000 C   0  0
    7.9360    6.2629    0.0000 C   0  0
    7.2020    5.8420    0.0000 C   0  0
    6.4680    6.2629    0.0000 C   0  0
    5.7340    5.8420    0.0000 C   0  0
    5.0000    6.2629    0.0000 C   0  0
   16.4422    7.4106    0.0000 C   0  0
   15.7082    6.9912    0.0000 C   0  0
   14.9742    7.4106    0.0000 C   0  0
   14.2402    6.9912    0.0000 C   0  0
   13.5062    7.4106    0.0000 C   0  0
   12.7722    6.9912    0.0000 C   0  0
   12.0382    7.4106    0.0000 C   0  0
   11.3042    7.4106    0.0000 C   0  0
   10.5702    6.9912    0.0000 C   0  0
    9.8362    7.4106    0.0000 C   0  0
    9.1022    7.4106    0.0000 C   0  0
    8.3682    6.9912    0.0000 C   0  0
    7.6342    7.4106    0.0000 C   0  0
    6.9002    6.9912    0.0000 C   0  0
    6.1662    7.4106    0.0000 C   0  0
   20.6790   10.1079    0.0000 C   0  0
   19.9450    9.6875    0.0000 C   0  0
   19.2110    9.6875    0.0000 C   0  0
   18.4770   10.1079    0.0000 C   0  0
   17.7430    9.6875    0.0000 C   0  0
   17.0090    9.6875    0.0000 C   0  0
   16.2750   10.1079    0.0000 C   0  0
   15.5410    9.6875    0.0000 C   0  0
   14.8070    9.6875    0.0000 C   0  0
   14.0730   10.1079    0.0000 C   0  0
   13.3390    9.6875    0.0000 C   0  0
   12.6050    9.6875    0.0000 C   0  0
   11.8710   10.1079    0.0000 C   0  0
   11.1370    9.6875    0.0000 C   0  0
   10.4030    9.6875    0.0000 C   0  0
    9.6690   10.1079    0.0000 C   0  0
    8.9350    9.6875    0.0000 C   0  0
    8.2010    9.6875    0.0000 C   0  0
    7.4670   10.1079    0.0000 C   0  0
    6.7331    9.6875    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011834

> <Synonyms>
LMGL03011834

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011834

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24517

> <Molecular_Formula>
C62H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7197    7.3956    0.0000 C   0  0
   19.9957    6.9788    0.0000 C   0  0  1  0  0  0
   19.2720    7.3956    0.0000 C   0  0
   18.5480    6.9788    0.0000 O   0  0
   17.8244    7.3956    0.0000 C   0  0
   17.8244    8.2322    0.0000 O   0  0
   19.5774    6.2551    0.0000 O   0  0
   18.8536    5.8367    0.0000 C   0  0
   18.8536    5.0000    0.0000 O   0  0
   18.1299    6.2551    0.0000 C   0  0
   17.1006    6.9788    0.0000 C   0  0
   20.7197    8.2314    0.0000 O   0  0
   21.3106    8.8225    0.0000 C   0  0
   21.3106    9.6583    0.0000 C   0  0
   22.0345    8.4045    0.0000 O   0  0
   17.4006    5.8367    0.0000 C   0  0
   16.6711    6.2551    0.0000 C   0  0
   15.9417    5.8367    0.0000 C   0  0
   15.2122    6.2551    0.0000 C   0  0
   14.4828    5.8367    0.0000 C   0  0
   13.7534    6.2551    0.0000 C   0  0
   13.0239    6.2551    0.0000 C   0  0
   12.2945    5.8367    0.0000 C   0  0
   11.5650    6.2551    0.0000 C   0  0
   10.8356    6.2551    0.0000 C   0  0
   10.1061    5.8367    0.0000 C   0  0
    9.3767    6.2551    0.0000 C   0  0
    8.6472    6.2551    0.0000 C   0  0
    7.9178    5.8367    0.0000 C   0  0
    7.1883    6.2551    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2551    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3713    7.3956    0.0000 C   0  0
   15.6418    6.9788    0.0000 C   0  0
   14.9124    7.3956    0.0000 C   0  0
   14.1829    6.9788    0.0000 C   0  0
   13.4535    7.3956    0.0000 C   0  0
   12.7240    6.9788    0.0000 C   0  0
   11.9946    7.3956    0.0000 C   0  0
   11.2651    6.9788    0.0000 C   0  0
   10.5357    7.3956    0.0000 C   0  0
    9.8062    6.9788    0.0000 C   0  0
    9.0768    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8885    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5818   10.0762    0.0000 C   0  0
   19.8523    9.6584    0.0000 C   0  0
   19.1229    9.6584    0.0000 C   0  0
   18.3934   10.0762    0.0000 C   0  0
   17.6640    9.6584    0.0000 C   0  0
   16.9346    9.6584    0.0000 C   0  0
   16.2051   10.0762    0.0000 C   0  0
   15.4757    9.6584    0.0000 C   0  0
   14.7462    9.6584    0.0000 C   0  0
   14.0168   10.0762    0.0000 C   0  0
   13.2873    9.6584    0.0000 C   0  0
   12.5579    9.6584    0.0000 C   0  0
   11.8284   10.0762    0.0000 C   0  0
   11.0990    9.6584    0.0000 C   0  0
   10.3695    9.6584    0.0000 C   0  0
    9.6401   10.0762    0.0000 C   0  0
    8.9106    9.6584    0.0000 C   0  0
    8.1812    9.6584    0.0000 C   0  0
    7.4517   10.0762    0.0000 C   0  0
    6.7223    9.6584    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011835

> <Synonyms>
LMGL03011835

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011835

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24518

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7195    7.3956    0.0000 C   0  0
   19.9955    6.9788    0.0000 C   0  0  1  0  0  0
   19.2718    7.3956    0.0000 C   0  0
   18.5479    6.9788    0.0000 O   0  0
   17.8242    7.3956    0.0000 C   0  0
   17.8242    8.2321    0.0000 O   0  0
   19.5772    6.2550    0.0000 O   0  0
   18.8534    5.8367    0.0000 C   0  0
   18.8534    5.0000    0.0000 O   0  0
   18.1298    6.2550    0.0000 C   0  0
   17.1004    6.9788    0.0000 C   0  0
   20.7195    8.2314    0.0000 O   0  0
   21.3104    8.8224    0.0000 C   0  0
   21.3104    9.6583    0.0000 C   0  0
   22.0343    8.4044    0.0000 O   0  0
   17.4004    5.8367    0.0000 C   0  0
   16.6710    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2121    6.2550    0.0000 C   0  0
   14.4827    5.8367    0.0000 C   0  0
   13.7532    6.2550    0.0000 C   0  0
   13.0238    5.8367    0.0000 C   0  0
   12.2944    6.2550    0.0000 C   0  0
   11.5649    5.8367    0.0000 C   0  0
   10.8355    5.8367    0.0000 C   0  0
   10.1061    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3711    7.3956    0.0000 C   0  0
   15.6417    6.9788    0.0000 C   0  0
   14.9122    7.3956    0.0000 C   0  0
   14.1828    6.9788    0.0000 C   0  0
   13.4534    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0767    6.9788    0.0000 C   0  0
    8.3473    7.3956    0.0000 C   0  0
    7.6179    6.9788    0.0000 C   0  0
    6.8884    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5816   10.0762    0.0000 C   0  0
   19.8521    9.6584    0.0000 C   0  0
   19.1227    9.6584    0.0000 C   0  0
   18.3933   10.0762    0.0000 C   0  0
   17.6638    9.6584    0.0000 C   0  0
   16.9344    9.6584    0.0000 C   0  0
   16.2050   10.0762    0.0000 C   0  0
   15.4755    9.6584    0.0000 C   0  0
   14.7461    9.6584    0.0000 C   0  0
   14.0166   10.0762    0.0000 C   0  0
   13.2872    9.6584    0.0000 C   0  0
   12.5578    9.6584    0.0000 C   0  0
   11.8283   10.0762    0.0000 C   0  0
   11.0989    9.6584    0.0000 C   0  0
   10.3695    9.6584    0.0000 C   0  0
    9.6400   10.0762    0.0000 C   0  0
    8.9106    9.6584    0.0000 C   0  0
    8.1812    9.6584    0.0000 C   0  0
    7.4517   10.0762    0.0000 C   0  0
    6.7223    9.6584    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011836

> <Synonyms>
LMGL03011836

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011836

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24519

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7193    7.3956    0.0000 C   0  0
   19.9953    6.9788    0.0000 C   0  0  1  0  0  0
   19.2716    7.3956    0.0000 C   0  0
   18.5477    6.9788    0.0000 O   0  0
   17.8240    7.3956    0.0000 C   0  0
   17.8240    8.2321    0.0000 O   0  0
   19.5770    6.2550    0.0000 O   0  0
   18.8532    5.8367    0.0000 C   0  0
   18.8532    5.0000    0.0000 O   0  0
   18.1296    6.2550    0.0000 C   0  0
   17.1003    6.9788    0.0000 C   0  0
   20.7193    8.2314    0.0000 O   0  0
   21.3102    8.8224    0.0000 C   0  0
   21.3102    9.6582    0.0000 C   0  0
   22.0340    8.4044    0.0000 O   0  0
   17.4003    5.8367    0.0000 C   0  0
   16.6708    6.2550    0.0000 C   0  0
   15.9414    5.8367    0.0000 C   0  0
   15.2120    6.2550    0.0000 C   0  0
   14.4825    5.8367    0.0000 C   0  0
   13.7531    6.2550    0.0000 C   0  0
   13.0237    5.8367    0.0000 C   0  0
   12.2943    6.2550    0.0000 C   0  0
   11.5648    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6471    6.2550    0.0000 C   0  0
    7.9177    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3710    7.3956    0.0000 C   0  0
   15.6415    6.9788    0.0000 C   0  0
   14.9121    7.3956    0.0000 C   0  0
   14.1827    6.9788    0.0000 C   0  0
   13.4532    7.3956    0.0000 C   0  0
   12.7238    6.9788    0.0000 C   0  0
   11.9944    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5355    6.9788    0.0000 C   0  0
    9.8061    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6178    7.3956    0.0000 C   0  0
    6.8884    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5814   10.0761    0.0000 C   0  0
   19.8519    9.6583    0.0000 C   0  0
   19.1225    9.6583    0.0000 C   0  0
   18.3931   10.0761    0.0000 C   0  0
   17.6637    9.6583    0.0000 C   0  0
   16.9342    9.6583    0.0000 C   0  0
   16.2048   10.0761    0.0000 C   0  0
   15.4754    9.6583    0.0000 C   0  0
   14.7460    9.6583    0.0000 C   0  0
   14.0165   10.0761    0.0000 C   0  0
   13.2871    9.6583    0.0000 C   0  0
   12.5577    9.6583    0.0000 C   0  0
   11.8282   10.0761    0.0000 C   0  0
   11.0988    9.6583    0.0000 C   0  0
   10.3694    9.6583    0.0000 C   0  0
    9.6400   10.0761    0.0000 C   0  0
    8.9105    9.6583    0.0000 C   0  0
    8.1811    9.6583    0.0000 C   0  0
    7.4517   10.0761    0.0000 C   0  0
    6.7223    9.6583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011837

> <Synonyms>
LMGL03011837

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011837

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24520

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7190    7.3955    0.0000 C   0  0
   19.9951    6.9787    0.0000 C   0  0  1  0  0  0
   19.2715    7.3955    0.0000 C   0  0
   18.5475    6.9787    0.0000 O   0  0
   17.8239    7.3955    0.0000 C   0  0
   17.8239    8.2320    0.0000 O   0  0
   19.5768    6.2550    0.0000 O   0  0
   18.8531    5.8367    0.0000 C   0  0
   18.8531    5.0000    0.0000 O   0  0
   18.1294    6.2550    0.0000 C   0  0
   17.1001    6.9787    0.0000 C   0  0
   20.7190    8.2313    0.0000 O   0  0
   21.3100    8.8223    0.0000 C   0  0
   21.3100    9.6581    0.0000 C   0  0
   22.0338    8.4044    0.0000 O   0  0
   17.4001    5.8367    0.0000 C   0  0
   16.6707    6.2550    0.0000 C   0  0
   15.9413    5.8367    0.0000 C   0  0
   15.2118    6.2550    0.0000 C   0  0
   14.4824    5.8367    0.0000 C   0  0
   13.7530    6.2550    0.0000 C   0  0
   13.0236    5.8367    0.0000 C   0  0
   12.2942    6.2550    0.0000 C   0  0
   11.5648    5.8367    0.0000 C   0  0
   10.8353    6.2550    0.0000 C   0  0
   10.1059    5.8367    0.0000 C   0  0
    9.3765    6.2550    0.0000 C   0  0
    8.6471    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4588    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3708    7.3955    0.0000 C   0  0
   15.6414    6.9787    0.0000 C   0  0
   14.9120    7.3955    0.0000 C   0  0
   14.1826    6.9787    0.0000 C   0  0
   13.4531    7.3955    0.0000 C   0  0
   12.7237    6.9787    0.0000 C   0  0
   11.9943    7.3955    0.0000 C   0  0
   11.2649    7.3955    0.0000 C   0  0
   10.5355    6.9787    0.0000 C   0  0
    9.8060    7.3955    0.0000 C   0  0
    9.0766    7.3955    0.0000 C   0  0
    8.3472    6.9787    0.0000 C   0  0
    7.6178    7.3955    0.0000 C   0  0
    6.8884    7.3955    0.0000 C   0  0
    6.1590    6.9787    0.0000 C   0  0
    5.4295    7.3955    0.0000 C   0  0
   20.5812   10.0760    0.0000 C   0  0
   19.8517    9.6582    0.0000 C   0  0
   19.1223    9.6582    0.0000 C   0  0
   18.3929   10.0760    0.0000 C   0  0
   17.6635    9.6582    0.0000 C   0  0
   16.9341    9.6582    0.0000 C   0  0
   16.2047   10.0760    0.0000 C   0  0
   15.4752    9.6582    0.0000 C   0  0
   14.7458    9.6582    0.0000 C   0  0
   14.0164   10.0760    0.0000 C   0  0
   13.2870    9.6582    0.0000 C   0  0
   12.5576    9.6582    0.0000 C   0  0
   11.8282   10.0760    0.0000 C   0  0
   11.0987    9.6582    0.0000 C   0  0
   10.3693    9.6582    0.0000 C   0  0
    9.6399   10.0760    0.0000 C   0  0
    8.9105    9.6582    0.0000 C   0  0
    8.1811    9.6582    0.0000 C   0  0
    7.4517   10.0760    0.0000 C   0  0
    6.7222    9.6582    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011838

> <Synonyms>
LMGL03011838

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011838

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24521

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.9262    7.3817    0.0000 C   0  0
   20.2065    6.9673    0.0000 C   0  0  1  0  0  0
   19.4870    7.3817    0.0000 C   0  0
   18.7673    6.9673    0.0000 O   0  0
   18.0478    7.3817    0.0000 C   0  0
   18.0478    8.2133    0.0000 O   0  0
   19.7906    6.2477    0.0000 O   0  0
   19.0710    5.8319    0.0000 C   0  0
   19.0710    5.0000    0.0000 O   0  0
   18.3516    6.2477    0.0000 C   0  0
   17.3282    6.9673    0.0000 C   0  0
   20.9262    8.2126    0.0000 O   0  0
   21.5137    8.8002    0.0000 C   0  0
   21.5137    9.6312    0.0000 C   0  0
   22.2334    8.3847    0.0000 O   0  0
   17.6265    5.8319    0.0000 C   0  0
   16.9013    6.2477    0.0000 C   0  0
   16.1761    5.8319    0.0000 C   0  0
   15.4509    6.2477    0.0000 C   0  0
   14.7257    5.8319    0.0000 C   0  0
   14.0005    6.2477    0.0000 C   0  0
   13.2753    5.8319    0.0000 C   0  0
   12.5501    6.2477    0.0000 C   0  0
   11.8249    5.8319    0.0000 C   0  0
   11.0997    6.2477    0.0000 C   0  0
   10.3745    5.8319    0.0000 C   0  0
    9.6493    6.2477    0.0000 C   0  0
    8.9241    5.8319    0.0000 C   0  0
    8.1989    6.2477    0.0000 C   0  0
    7.4737    5.8319    0.0000 C   0  0
    6.7485    6.2477    0.0000 C   0  0
    6.0233    5.8319    0.0000 C   0  0
   16.6032    7.3817    0.0000 C   0  0
   15.8780    6.9673    0.0000 C   0  0
   15.1528    7.3817    0.0000 C   0  0
   14.4276    6.9673    0.0000 C   0  0
   13.7024    7.3817    0.0000 C   0  0
   12.9772    6.9673    0.0000 C   0  0
   12.2520    7.3817    0.0000 C   0  0
   11.5268    6.9673    0.0000 C   0  0
   10.8016    7.3817    0.0000 C   0  0
   10.0764    6.9673    0.0000 C   0  0
    9.3512    7.3817    0.0000 C   0  0
    8.6260    6.9673    0.0000 C   0  0
    7.9008    7.3817    0.0000 C   0  0
    7.1756    6.9673    0.0000 C   0  0
    6.4504    7.3817    0.0000 C   0  0
    5.7252    6.9673    0.0000 C   0  0
    5.0000    7.3817    0.0000 C   0  0
   20.7892   10.0467    0.0000 C   0  0
   20.0640    9.6313    0.0000 C   0  0
   19.3388    9.6313    0.0000 C   0  0
   18.6136   10.0467    0.0000 C   0  0
   17.8884    9.6313    0.0000 C   0  0
   17.1632    9.6313    0.0000 C   0  0
   16.4380   10.0467    0.0000 C   0  0
   15.7128    9.6313    0.0000 C   0  0
   14.9876    9.6313    0.0000 C   0  0
   14.2624   10.0467    0.0000 C   0  0
   13.5372    9.6313    0.0000 C   0  0
   12.8120    9.6313    0.0000 C   0  0
   12.0868   10.0467    0.0000 C   0  0
   11.3616    9.6313    0.0000 C   0  0
   10.6364    9.6313    0.0000 C   0  0
    9.9112   10.0467    0.0000 C   0  0
    9.1860    9.6313    0.0000 C   0  0
    8.4608    9.6313    0.0000 C   0  0
    7.7356   10.0467    0.0000 C   0  0
    7.0104    9.6313    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011839

> <Synonyms>
LMGL03011839

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011839

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
24522

> <Molecular_Formula>
C63H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8479    7.4098    0.0000 C   0  0
   21.1196    6.9905    0.0000 C   0  0  1  0  0  0
   20.3917    7.4098    0.0000 C   0  0
   19.6634    6.9905    0.0000 O   0  0
   18.9355    7.4098    0.0000 C   0  0
   18.9355    8.2512    0.0000 O   0  0
   20.6988    6.2625    0.0000 O   0  0
   19.9708    5.8417    0.0000 C   0  0
   19.9708    5.0000    0.0000 O   0  0
   19.2428    6.2625    0.0000 C   0  0
   18.2074    6.9905    0.0000 C   0  0
   21.8479    8.2505    0.0000 O   0  0
   22.4423    8.8451    0.0000 C   0  0
   22.4423    9.6858    0.0000 C   0  0
   23.1705    8.4246    0.0000 O   0  0
   18.5092    5.8417    0.0000 C   0  0
   17.7754    6.2625    0.0000 C   0  0
   17.0417    5.8417    0.0000 C   0  0
   16.3079    5.8417    0.0000 C   0  0
   15.5742    6.2625    0.0000 C   0  0
   14.8404    5.8417    0.0000 C   0  0
   14.1067    5.8417    0.0000 C   0  0
   13.3729    6.2625    0.0000 C   0  0
   12.6392    5.8417    0.0000 C   0  0
   11.9054    5.8417    0.0000 C   0  0
   11.1717    6.2625    0.0000 C   0  0
   10.4379    5.8417    0.0000 C   0  0
    9.7042    5.8417    0.0000 C   0  0
    8.9704    6.2625    0.0000 C   0  0
    8.2367    5.8417    0.0000 C   0  0
    7.5029    5.8417    0.0000 C   0  0
    6.7692    6.2625    0.0000 C   0  0
    6.0354    5.8417    0.0000 C   0  0
   17.4738    7.4098    0.0000 C   0  0
   16.7400    6.9905    0.0000 C   0  0
   16.0063    7.4098    0.0000 C   0  0
   15.2725    6.9905    0.0000 C   0  0
   14.5388    7.4098    0.0000 C   0  0
   13.8050    6.9905    0.0000 C   0  0
   13.0713    7.4098    0.0000 C   0  0
   12.3375    6.9905    0.0000 C   0  0
   11.6038    7.4098    0.0000 C   0  0
   10.8700    7.4098    0.0000 C   0  0
   10.1363    6.9905    0.0000 C   0  0
    9.4025    7.4098    0.0000 C   0  0
    8.6688    7.4098    0.0000 C   0  0
    7.9350    6.9905    0.0000 C   0  0
    7.2013    7.4098    0.0000 C   0  0
    6.4675    6.9905    0.0000 C   0  0
    5.7338    7.4098    0.0000 C   0  0
    5.0000    6.9905    0.0000 C   0  0
   21.7092   10.1062    0.0000 C   0  0
   20.9754    9.6859    0.0000 C   0  0
   20.2417   10.1062    0.0000 C   0  0
   19.5079   10.1062    0.0000 C   0  0
   18.7742    9.6859    0.0000 C   0  0
   18.0404   10.1062    0.0000 C   0  0
   17.3067   10.1062    0.0000 C   0  0
   16.5729    9.6859    0.0000 C   0  0
   15.8391   10.1062    0.0000 C   0  0
   15.1054   10.1062    0.0000 C   0  0
   14.3716    9.6859    0.0000 C   0  0
   13.6379   10.1062    0.0000 C   0  0
   12.9041   10.1062    0.0000 C   0  0
   12.1704    9.6859    0.0000 C   0  0
   11.4366   10.1062    0.0000 C   0  0
   10.7029   10.1062    0.0000 C   0  0
    9.9691    9.6859    0.0000 C   0  0
    9.2354   10.1062    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011841

> <Synonyms>
LMGL03011841

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011841

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24523

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8476    7.4097    0.0000 C   0  0
   21.1194    6.9905    0.0000 C   0  0  1  0  0  0
   20.3915    7.4097    0.0000 C   0  0
   19.6632    6.9905    0.0000 O   0  0
   18.9353    7.4097    0.0000 C   0  0
   18.9353    8.2512    0.0000 O   0  0
   20.6986    6.2624    0.0000 O   0  0
   19.9706    5.8417    0.0000 C   0  0
   19.9706    5.0000    0.0000 O   0  0
   19.2427    6.2624    0.0000 C   0  0
   18.2073    6.9905    0.0000 C   0  0
   21.8476    8.2505    0.0000 O   0  0
   22.4421    8.8450    0.0000 C   0  0
   22.4421    9.6858    0.0000 C   0  0
   23.1702    8.4245    0.0000 O   0  0
   18.5090    5.8417    0.0000 C   0  0
   17.7753    6.2624    0.0000 C   0  0
   17.0415    5.8417    0.0000 C   0  0
   16.3078    5.8417    0.0000 C   0  0
   15.5740    6.2624    0.0000 C   0  0
   14.8403    5.8417    0.0000 C   0  0
   14.1066    5.8417    0.0000 C   0  0
   13.3728    6.2624    0.0000 C   0  0
   12.6391    5.8417    0.0000 C   0  0
   11.9053    5.8417    0.0000 C   0  0
   11.1716    6.2624    0.0000 C   0  0
   10.4378    5.8417    0.0000 C   0  0
    9.7041    5.8417    0.0000 C   0  0
    8.9704    6.2624    0.0000 C   0  0
    8.2366    5.8417    0.0000 C   0  0
    7.5029    6.2624    0.0000 C   0  0
    6.7691    5.8417    0.0000 C   0  0
    6.0354    6.2624    0.0000 C   0  0
   17.4736    7.4097    0.0000 C   0  0
   16.7399    6.9905    0.0000 C   0  0
   16.0061    7.4097    0.0000 C   0  0
   15.2724    6.9905    0.0000 C   0  0
   14.5387    7.4097    0.0000 C   0  0
   13.8049    6.9905    0.0000 C   0  0
   13.0712    6.9905    0.0000 C   0  0
   12.3374    7.4097    0.0000 C   0  0
   11.6037    6.9905    0.0000 C   0  0
   10.8699    6.9905    0.0000 C   0  0
   10.1362    7.4097    0.0000 C   0  0
    9.4025    6.9905    0.0000 C   0  0
    8.6687    6.9905    0.0000 C   0  0
    7.9350    7.4097    0.0000 C   0  0
    7.2012    6.9905    0.0000 C   0  0
    6.4675    7.4097    0.0000 C   0  0
    5.7337    6.9905    0.0000 C   0  0
    5.0000    7.4097    0.0000 C   0  0
   21.7089   10.1061    0.0000 C   0  0
   20.9752    9.6859    0.0000 C   0  0
   20.2415   10.1061    0.0000 C   0  0
   19.5077   10.1061    0.0000 C   0  0
   18.7740    9.6859    0.0000 C   0  0
   18.0402   10.1061    0.0000 C   0  0
   17.3065   10.1061    0.0000 C   0  0
   16.5727    9.6859    0.0000 C   0  0
   15.8390   10.1061    0.0000 C   0  0
   15.1053   10.1061    0.0000 C   0  0
   14.3715    9.6859    0.0000 C   0  0
   13.6378   10.1061    0.0000 C   0  0
   12.9040   10.1061    0.0000 C   0  0
   12.1703    9.6859    0.0000 C   0  0
   11.4366   10.1061    0.0000 C   0  0
   10.7028   10.1061    0.0000 C   0  0
    9.9691    9.6859    0.0000 C   0  0
    9.2353   10.1061    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011842

> <Synonyms>
LMGL03011842

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011842

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24524

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.4590    7.3542    0.0000 C   0  0
   20.7476    6.9446    0.0000 C   0  0  1  0  0  0
   20.0365    7.3542    0.0000 C   0  0
   19.3250    6.9446    0.0000 O   0  0
   18.6139    7.3542    0.0000 C   0  0
   18.6139    8.1762    0.0000 O   0  0
   20.3365    6.2333    0.0000 O   0  0
   19.6253    5.8223    0.0000 C   0  0
   19.6253    5.0000    0.0000 O   0  0
   18.9141    6.2333    0.0000 C   0  0
   17.9026    6.9446    0.0000 C   0  0
   21.4590    8.1755    0.0000 O   0  0
   22.0398    8.7563    0.0000 C   0  0
   22.0398    9.5777    0.0000 C   0  0
   22.7511    8.3455    0.0000 O   0  0
   18.1974    5.8223    0.0000 C   0  0
   17.4806    6.2333    0.0000 C   0  0
   16.7638    5.8223    0.0000 C   0  0
   16.0470    6.2333    0.0000 C   0  0
   15.3301    5.8223    0.0000 C   0  0
   14.6133    6.2333    0.0000 C   0  0
   13.8965    5.8223    0.0000 C   0  0
   13.1797    6.2333    0.0000 C   0  0
   12.4629    5.8223    0.0000 C   0  0
   11.7461    6.2333    0.0000 C   0  0
   11.0292    5.8223    0.0000 C   0  0
   10.3124    6.2333    0.0000 C   0  0
    9.5956    5.8223    0.0000 C   0  0
    8.8788    6.2333    0.0000 C   0  0
    8.1620    5.8223    0.0000 C   0  0
    7.4451    6.2333    0.0000 C   0  0
    6.7283    5.8223    0.0000 C   0  0
    6.0115    6.2333    0.0000 C   0  0
    5.2947    5.8223    0.0000 C   0  0
   17.1859    7.3542    0.0000 C   0  0
   16.4691    6.9446    0.0000 C   0  0
   15.7523    7.3542    0.0000 C   0  0
   15.0355    6.9446    0.0000 C   0  0
   14.3186    7.3542    0.0000 C   0  0
   13.6018    6.9446    0.0000 C   0  0
   12.8850    7.3542    0.0000 C   0  0
   12.1682    6.9446    0.0000 C   0  0
   11.4514    7.3542    0.0000 C   0  0
   10.7345    6.9446    0.0000 C   0  0
   10.0177    7.3542    0.0000 C   0  0
    9.3009    6.9446    0.0000 C   0  0
    8.5841    7.3542    0.0000 C   0  0
    7.8673    6.9446    0.0000 C   0  0
    7.1505    7.3542    0.0000 C   0  0
    6.4336    6.9446    0.0000 C   0  0
    5.7168    7.3542    0.0000 C   0  0
    5.0000    6.9446    0.0000 C   0  0
   21.3235    9.9884    0.0000 C   0  0
   20.6067    9.5778    0.0000 C   0  0
   19.8899    9.9884    0.0000 C   0  0
   19.1731    9.5778    0.0000 C   0  0
   18.4563    9.9884    0.0000 C   0  0
   17.7395    9.5778    0.0000 C   0  0
   17.0226    9.9884    0.0000 C   0  0
   16.3058    9.5778    0.0000 C   0  0
   15.5890    9.9884    0.0000 C   0  0
   14.8722    9.5778    0.0000 C   0  0
   14.1554    9.9884    0.0000 C   0  0
   13.4385    9.5778    0.0000 C   0  0
   12.7217    9.9884    0.0000 C   0  0
   12.0049    9.5778    0.0000 C   0  0
   11.2881    9.9884    0.0000 C   0  0
   10.5713    9.5778    0.0000 C   0  0
    9.8545    9.9884    0.0000 C   0  0
    9.1376    9.5778    0.0000 C   0  0
    8.4208    9.9884    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011843

> <Synonyms>
LMGL03011843

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011843

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24525

> <Molecular_Formula>
C65H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.95544

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6486    7.3813    0.0000 C   0  0
   20.9290    6.9670    0.0000 C   0  0  1  0  0  0
   20.2097    7.3813    0.0000 C   0  0
   19.4900    6.9670    0.0000 O   0  0
   18.7707    7.3813    0.0000 C   0  0
   18.7707    8.2128    0.0000 O   0  0
   20.5132    6.2475    0.0000 O   0  0
   19.7937    5.8317    0.0000 C   0  0
   19.7937    5.0000    0.0000 O   0  0
   19.0744    6.2475    0.0000 C   0  0
   18.0512    6.9670    0.0000 C   0  0
   21.6486    8.2121    0.0000 O   0  0
   22.2360    8.7996    0.0000 C   0  0
   22.2360    9.6304    0.0000 C   0  0
   22.9556    8.3841    0.0000 O   0  0
   18.3494    5.8317    0.0000 C   0  0
   17.6244    6.2475    0.0000 C   0  0
   16.8993    5.8317    0.0000 C   0  0
   16.1742    5.8317    0.0000 C   0  0
   15.4491    6.2475    0.0000 C   0  0
   14.7241    5.8317    0.0000 C   0  0
   13.9990    5.8317    0.0000 C   0  0
   13.2739    6.2475    0.0000 C   0  0
   12.5488    5.8317    0.0000 C   0  0
   11.8238    5.8317    0.0000 C   0  0
   11.0987    6.2475    0.0000 C   0  0
   10.3736    5.8317    0.0000 C   0  0
    9.6485    5.8317    0.0000 C   0  0
    8.9235    6.2475    0.0000 C   0  0
    8.1984    5.8317    0.0000 C   0  0
    7.4733    5.8317    0.0000 C   0  0
    6.7482    6.2475    0.0000 C   0  0
    6.0232    5.8317    0.0000 C   0  0
   17.3263    7.3813    0.0000 C   0  0
   16.6012    6.9670    0.0000 C   0  0
   15.8761    7.3813    0.0000 C   0  0
   15.1510    6.9670    0.0000 C   0  0
   14.4260    7.3813    0.0000 C   0  0
   13.7009    6.9670    0.0000 C   0  0
   12.9758    7.3813    0.0000 C   0  0
   12.2507    6.9670    0.0000 C   0  0
   11.5257    7.3813    0.0000 C   0  0
   10.8006    7.3813    0.0000 C   0  0
   10.0755    6.9670    0.0000 C   0  0
    9.3504    7.3813    0.0000 C   0  0
    8.6254    6.9670    0.0000 C   0  0
    7.9003    7.3813    0.0000 C   0  0
    7.1752    6.9670    0.0000 C   0  0
    6.4502    7.3813    0.0000 C   0  0
    5.7251    6.9670    0.0000 C   0  0
    5.0000    7.3813    0.0000 C   0  0
   21.5116   10.0458    0.0000 C   0  0
   20.7865    9.6305    0.0000 C   0  0
   20.0614   10.0458    0.0000 C   0  0
   19.3363    9.6305    0.0000 C   0  0
   18.6113   10.0458    0.0000 C   0  0
   17.8862    9.6305    0.0000 C   0  0
   17.1611   10.0458    0.0000 C   0  0
   16.4360    9.6305    0.0000 C   0  0
   15.7110   10.0458    0.0000 C   0  0
   14.9859    9.6305    0.0000 C   0  0
   14.2608   10.0458    0.0000 C   0  0
   13.5357    9.6305    0.0000 C   0  0
   12.8107   10.0458    0.0000 C   0  0
   12.0856    9.6305    0.0000 C   0  0
   11.3605   10.0458    0.0000 C   0  0
   10.6354    9.6305    0.0000 C   0  0
    9.9104   10.0458    0.0000 C   0  0
    9.1853    9.6305    0.0000 C   0  0
    8.4602   10.0458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011844

> <Synonyms>
LMGL03011844

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011844

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24526

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6484    7.3812    0.0000 C   0  0
   20.9288    6.9669    0.0000 C   0  0  1  0  0  0
   20.2095    7.3812    0.0000 C   0  0
   19.4898    6.9669    0.0000 O   0  0
   18.7705    7.3812    0.0000 C   0  0
   18.7705    8.2127    0.0000 O   0  0
   20.5130    6.2475    0.0000 O   0  0
   19.7936    5.8317    0.0000 C   0  0
   19.7936    5.0000    0.0000 O   0  0
   19.0742    6.2475    0.0000 C   0  0
   18.0511    6.9669    0.0000 C   0  0
   21.6484    8.2120    0.0000 O   0  0
   22.2358    8.7995    0.0000 C   0  0
   22.2358    9.6303    0.0000 C   0  0
   22.9553    8.3840    0.0000 O   0  0
   18.3493    5.8317    0.0000 C   0  0
   17.6242    6.2475    0.0000 C   0  0
   16.8991    5.8317    0.0000 C   0  0
   16.1741    5.8317    0.0000 C   0  0
   15.4490    6.2475    0.0000 C   0  0
   14.7239    5.8317    0.0000 C   0  0
   13.9989    5.8317    0.0000 C   0  0
   13.2738    6.2475    0.0000 C   0  0
   12.5487    5.8317    0.0000 C   0  0
   11.8237    5.8317    0.0000 C   0  0
   11.0986    6.2475    0.0000 C   0  0
   10.3735    5.8317    0.0000 C   0  0
    9.6485    5.8317    0.0000 C   0  0
    8.9234    6.2475    0.0000 C   0  0
    8.1983    5.8317    0.0000 C   0  0
    7.4733    6.2475    0.0000 C   0  0
    6.7482    5.8317    0.0000 C   0  0
    6.0231    6.2475    0.0000 C   0  0
   17.3261    7.3812    0.0000 C   0  0
   16.6010    6.9669    0.0000 C   0  0
   15.8760    7.3812    0.0000 C   0  0
   15.1509    6.9669    0.0000 C   0  0
   14.4258    7.3812    0.0000 C   0  0
   13.7008    6.9669    0.0000 C   0  0
   12.9757    7.3812    0.0000 C   0  0
   12.2507    6.9669    0.0000 C   0  0
   11.5256    7.3812    0.0000 C   0  0
   10.8005    7.3812    0.0000 C   0  0
   10.0755    6.9669    0.0000 C   0  0
    9.3504    7.3812    0.0000 C   0  0
    8.6253    7.3812    0.0000 C   0  0
    7.9003    6.9669    0.0000 C   0  0
    7.1752    7.3812    0.0000 C   0  0
    6.4501    6.9669    0.0000 C   0  0
    5.7251    7.3812    0.0000 C   0  0
    5.0000    6.9669    0.0000 C   0  0
   21.5114   10.0458    0.0000 C   0  0
   20.7863    9.6304    0.0000 C   0  0
   20.0612   10.0458    0.0000 C   0  0
   19.3362    9.6304    0.0000 C   0  0
   18.6111   10.0458    0.0000 C   0  0
   17.8860    9.6304    0.0000 C   0  0
   17.1610   10.0458    0.0000 C   0  0
   16.4359    9.6304    0.0000 C   0  0
   15.7108   10.0458    0.0000 C   0  0
   14.9858    9.6304    0.0000 C   0  0
   14.2607   10.0458    0.0000 C   0  0
   13.5356    9.6304    0.0000 C   0  0
   12.8106   10.0458    0.0000 C   0  0
   12.0855    9.6304    0.0000 C   0  0
   11.3604   10.0458    0.0000 C   0  0
   10.6354    9.6304    0.0000 C   0  0
    9.9103   10.0458    0.0000 C   0  0
    9.1852    9.6304    0.0000 C   0  0
    8.4602   10.0458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011845

> <Synonyms>
LMGL03011845

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011845

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24527

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6482    7.3812    0.0000 C   0  0
   20.9286    6.9669    0.0000 C   0  0  1  0  0  0
   20.2093    7.3812    0.0000 C   0  0
   19.4896    6.9669    0.0000 O   0  0
   18.7703    7.3812    0.0000 C   0  0
   18.7703    8.2127    0.0000 O   0  0
   20.5128    6.2475    0.0000 O   0  0
   19.7934    5.8317    0.0000 C   0  0
   19.7934    5.0000    0.0000 O   0  0
   19.0740    6.2475    0.0000 C   0  0
   18.0509    6.9669    0.0000 C   0  0
   21.6482    8.2120    0.0000 O   0  0
   22.2356    8.7995    0.0000 C   0  0
   22.2356    9.6303    0.0000 C   0  0
   22.9551    8.3840    0.0000 O   0  0
   18.3491    5.8317    0.0000 C   0  0
   17.6240    6.2475    0.0000 C   0  0
   16.8990    5.8317    0.0000 C   0  0
   16.1739    6.2475    0.0000 C   0  0
   15.4489    5.8317    0.0000 C   0  0
   14.7238    6.2475    0.0000 C   0  0
   13.9988    6.2475    0.0000 C   0  0
   13.2737    5.8317    0.0000 C   0  0
   12.5486    6.2475    0.0000 C   0  0
   11.8236    6.2475    0.0000 C   0  0
   11.0985    5.8317    0.0000 C   0  0
   10.3735    6.2475    0.0000 C   0  0
    9.6484    6.2475    0.0000 C   0  0
    8.9234    5.8317    0.0000 C   0  0
    8.1983    6.2475    0.0000 C   0  0
    7.4732    5.8317    0.0000 C   0  0
    6.7482    6.2475    0.0000 C   0  0
    6.0231    5.8317    0.0000 C   0  0
   17.3260    7.3812    0.0000 C   0  0
   16.6009    6.9669    0.0000 C   0  0
   15.8758    7.3812    0.0000 C   0  0
   15.1508    6.9669    0.0000 C   0  0
   14.4257    7.3812    0.0000 C   0  0
   13.7007    6.9669    0.0000 C   0  0
   12.9756    6.9669    0.0000 C   0  0
   12.2506    7.3812    0.0000 C   0  0
   11.5255    6.9669    0.0000 C   0  0
   10.8004    6.9669    0.0000 C   0  0
   10.0754    7.3812    0.0000 C   0  0
    9.3503    6.9669    0.0000 C   0  0
    8.6253    6.9669    0.0000 C   0  0
    7.9002    7.3812    0.0000 C   0  0
    7.1752    6.9669    0.0000 C   0  0
    6.4501    7.3812    0.0000 C   0  0
    5.7251    6.9669    0.0000 C   0  0
    5.0000    7.3812    0.0000 C   0  0
   21.5111   10.0457    0.0000 C   0  0
   20.7861    9.6304    0.0000 C   0  0
   20.0610   10.0457    0.0000 C   0  0
   19.3360    9.6304    0.0000 C   0  0
   18.6109   10.0457    0.0000 C   0  0
   17.8859    9.6304    0.0000 C   0  0
   17.1608   10.0457    0.0000 C   0  0
   16.4357    9.6304    0.0000 C   0  0
   15.7107   10.0457    0.0000 C   0  0
   14.9856    9.6304    0.0000 C   0  0
   14.2606   10.0457    0.0000 C   0  0
   13.5355    9.6304    0.0000 C   0  0
   12.8105   10.0457    0.0000 C   0  0
   12.0854    9.6304    0.0000 C   0  0
   11.3604   10.0457    0.0000 C   0  0
   10.6353    9.6304    0.0000 C   0  0
    9.9102   10.0457    0.0000 C   0  0
    9.1852    9.6304    0.0000 C   0  0
    8.4601   10.0457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011846

> <Synonyms>
LMGL03011846

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011846

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24528

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9754    7.3673    0.0000 C   0  0
   21.2600    6.9554    0.0000 C   0  0  1  0  0  0
   20.5448    7.3673    0.0000 C   0  0
   19.8294    6.9554    0.0000 O   0  0
   19.1143    7.3673    0.0000 C   0  0
   19.1143    8.1939    0.0000 O   0  0
   20.8466    6.2402    0.0000 O   0  0
   20.1314    5.8268    0.0000 C   0  0
   20.1314    5.0000    0.0000 O   0  0
   19.4163    6.2402    0.0000 C   0  0
   18.3991    6.9554    0.0000 C   0  0
   21.9754    8.1932    0.0000 O   0  0
   22.5593    8.7773    0.0000 C   0  0
   22.5593    9.6032    0.0000 C   0  0
   23.2746    8.3642    0.0000 O   0  0
   18.6955    5.8268    0.0000 C   0  0
   17.9747    6.2402    0.0000 C   0  0
   17.2539    5.8268    0.0000 C   0  0
   16.5331    6.2402    0.0000 C   0  0
   15.8123    5.8268    0.0000 C   0  0
   15.0915    6.2402    0.0000 C   0  0
   14.3706    5.8268    0.0000 C   0  0
   13.6498    6.2402    0.0000 C   0  0
   12.9290    5.8268    0.0000 C   0  0
   12.2082    6.2402    0.0000 C   0  0
   11.4874    5.8268    0.0000 C   0  0
   10.7665    6.2402    0.0000 C   0  0
   10.0457    5.8268    0.0000 C   0  0
    9.3249    6.2402    0.0000 C   0  0
    8.6041    5.8268    0.0000 C   0  0
    7.8833    6.2402    0.0000 C   0  0
    7.1625    5.8268    0.0000 C   0  0
    6.4416    6.2402    0.0000 C   0  0
    5.7208    5.8268    0.0000 C   0  0
    5.0000    6.2402    0.0000 C   0  0
   17.6784    7.3673    0.0000 C   0  0
   16.9576    6.9554    0.0000 C   0  0
   16.2368    7.3673    0.0000 C   0  0
   15.5159    6.9554    0.0000 C   0  0
   14.7951    7.3673    0.0000 C   0  0
   14.0743    6.9554    0.0000 C   0  0
   13.3535    7.3673    0.0000 C   0  0
   12.6327    7.3673    0.0000 C   0  0
   11.9118    6.9554    0.0000 C   0  0
   11.1910    7.3673    0.0000 C   0  0
   10.4702    7.3673    0.0000 C   0  0
    9.7494    6.9554    0.0000 C   0  0
    9.0286    7.3673    0.0000 C   0  0
    8.3078    7.3673    0.0000 C   0  0
    7.5869    6.9554    0.0000 C   0  0
    6.8661    7.3673    0.0000 C   0  0
   21.8391   10.0162    0.0000 C   0  0
   21.1183    9.6033    0.0000 C   0  0
   20.3975   10.0162    0.0000 C   0  0
   19.6767    9.6033    0.0000 C   0  0
   18.9558   10.0162    0.0000 C   0  0
   18.2350    9.6033    0.0000 C   0  0
   17.5142   10.0162    0.0000 C   0  0
   16.7934    9.6033    0.0000 C   0  0
   16.0726   10.0162    0.0000 C   0  0
   15.3518    9.6033    0.0000 C   0  0
   14.6309   10.0162    0.0000 C   0  0
   13.9101    9.6033    0.0000 C   0  0
   13.1893   10.0162    0.0000 C   0  0
   12.4685    9.6033    0.0000 C   0  0
   11.7477   10.0162    0.0000 C   0  0
   11.0268    9.6033    0.0000 C   0  0
   10.3060   10.0162    0.0000 C   0  0
    9.5852    9.6033    0.0000 C   0  0
    8.8644   10.0162    0.0000 C   0  0
    8.1436    9.6033    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011847

> <Synonyms>
LMGL03011847

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011847

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24529

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.1642    7.3541    0.0000 C   0  0
   20.4528    6.9446    0.0000 C   0  0  1  0  0  0
   19.7416    7.3541    0.0000 C   0  0
   19.0302    6.9446    0.0000 O   0  0
   18.3191    7.3541    0.0000 C   0  0
   18.3191    8.1762    0.0000 O   0  0
   20.0417    6.2333    0.0000 O   0  0
   19.3305    5.8222    0.0000 C   0  0
   19.3305    5.0000    0.0000 O   0  0
   18.6193    6.2333    0.0000 C   0  0
   17.6078    6.9446    0.0000 C   0  0
   21.1642    8.1755    0.0000 O   0  0
   21.7449    8.7563    0.0000 C   0  0
   21.7449    9.5776    0.0000 C   0  0
   22.4563    8.3455    0.0000 O   0  0
   17.9026    5.8222    0.0000 C   0  0
   17.1858    6.2333    0.0000 C   0  0
   16.4690    5.8222    0.0000 C   0  0
   15.7522    6.2333    0.0000 C   0  0
   15.0354    5.8222    0.0000 C   0  0
   14.3186    6.2333    0.0000 C   0  0
   13.6017    5.8222    0.0000 C   0  0
   12.8849    6.2333    0.0000 C   0  0
   12.1681    5.8222    0.0000 C   0  0
   11.4513    6.2333    0.0000 C   0  0
   10.7345    5.8222    0.0000 C   0  0
   10.0177    6.2333    0.0000 C   0  0
    9.3009    5.8222    0.0000 C   0  0
    8.5841    6.2333    0.0000 C   0  0
    7.8672    5.8222    0.0000 C   0  0
    7.1504    6.2333    0.0000 C   0  0
    6.4336    5.8222    0.0000 C   0  0
    5.7168    6.2333    0.0000 C   0  0
    5.0000    5.8222    0.0000 C   0  0
   16.8911    7.3541    0.0000 C   0  0
   16.1743    6.9446    0.0000 C   0  0
   15.4575    7.3541    0.0000 C   0  0
   14.7407    6.9446    0.0000 C   0  0
   14.0239    7.3541    0.0000 C   0  0
   13.3071    6.9446    0.0000 C   0  0
   12.5902    7.3541    0.0000 C   0  0
   11.8734    6.9446    0.0000 C   0  0
   11.1566    7.3541    0.0000 C   0  0
   10.4398    6.9446    0.0000 C   0  0
    9.7230    7.3541    0.0000 C   0  0
    9.0062    6.9446    0.0000 C   0  0
    8.2894    7.3541    0.0000 C   0  0
    7.5726    6.9446    0.0000 C   0  0
    6.8557    7.3541    0.0000 C   0  0
    6.1389    6.9446    0.0000 C   0  0
    5.4221    7.3541    0.0000 C   0  0
   21.0287    9.9883    0.0000 C   0  0
   20.3119    9.5777    0.0000 C   0  0
   19.5951    9.9883    0.0000 C   0  0
   18.8783    9.5777    0.0000 C   0  0
   18.1615    9.9883    0.0000 C   0  0
   17.4447    9.5777    0.0000 C   0  0
   16.7278    9.9883    0.0000 C   0  0
   16.0110    9.5777    0.0000 C   0  0
   15.2942    9.9883    0.0000 C   0  0
   14.5774    9.5777    0.0000 C   0  0
   13.8606    9.9883    0.0000 C   0  0
   13.1438    9.5777    0.0000 C   0  0
   12.4270    9.9883    0.0000 C   0  0
   11.7102    9.5777    0.0000 C   0  0
   10.9933    9.9883    0.0000 C   0  0
   10.2765    9.5777    0.0000 C   0  0
    9.5597    9.9883    0.0000 C   0  0
    8.8429    9.5777    0.0000 C   0  0
    8.1261    9.9883    0.0000 C   0  0
    7.4093    9.5777    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011848

> <Synonyms>
LMGL03011848

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011848

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24530

> <Molecular_Formula>
C65H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.95544

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6144    7.3764    0.0000 C   0  0
   20.8963    6.9629    0.0000 C   0  0  1  0  0  0
   20.1784    7.3764    0.0000 C   0  0
   19.4602    6.9629    0.0000 O   0  0
   18.7424    7.3764    0.0000 C   0  0
   18.7424    8.2062    0.0000 O   0  0
   20.4813    6.2450    0.0000 O   0  0
   19.7633    5.8300    0.0000 C   0  0
   19.7633    5.0000    0.0000 O   0  0
   19.0455    6.2450    0.0000 C   0  0
   18.0244    6.9629    0.0000 C   0  0
   21.6144    8.2055    0.0000 O   0  0
   22.2006    8.7918    0.0000 C   0  0
   22.2006    9.6209    0.0000 C   0  0
   22.9187    8.3771    0.0000 O   0  0
   18.3220    5.8300    0.0000 C   0  0
   17.5984    6.2450    0.0000 C   0  0
   16.8748    5.8300    0.0000 C   0  0
   16.1512    5.8300    0.0000 C   0  0
   15.4277    6.2450    0.0000 C   0  0
   14.7041    5.8300    0.0000 C   0  0
   13.9805    5.8300    0.0000 C   0  0
   13.2569    6.2450    0.0000 C   0  0
   12.5333    5.8300    0.0000 C   0  0
   11.8097    5.8300    0.0000 C   0  0
   11.0862    6.2450    0.0000 C   0  0
   10.3626    5.8300    0.0000 C   0  0
    9.6390    5.8300    0.0000 C   0  0
    8.9154    6.2450    0.0000 C   0  0
    8.1918    5.8300    0.0000 C   0  0
    7.4682    5.8300    0.0000 C   0  0
    6.7446    6.2450    0.0000 C   0  0
    6.0211    5.8300    0.0000 C   0  0
   17.3009    7.3764    0.0000 C   0  0
   16.5774    6.9629    0.0000 C   0  0
   15.8538    7.3764    0.0000 C   0  0
   15.1302    6.9629    0.0000 C   0  0
   14.4066    7.3764    0.0000 C   0  0
   13.6830    6.9629    0.0000 C   0  0
   12.9594    7.3764    0.0000 C   0  0
   12.2359    6.9629    0.0000 C   0  0
   11.5123    7.3764    0.0000 C   0  0
   10.7887    6.9629    0.0000 C   0  0
   10.0651    7.3764    0.0000 C   0  0
    9.3415    6.9629    0.0000 C   0  0
    8.6179    7.3764    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1708    7.3764    0.0000 C   0  0
    6.4472    6.9629    0.0000 C   0  0
    5.7236    7.3764    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4776   10.0354    0.0000 C   0  0
   20.7541    9.6210    0.0000 C   0  0
   20.0305   10.0354    0.0000 C   0  0
   19.3069    9.6210    0.0000 C   0  0
   18.5833   10.0354    0.0000 C   0  0
   17.8597    9.6210    0.0000 C   0  0
   17.1361   10.0354    0.0000 C   0  0
   16.4125    9.6210    0.0000 C   0  0
   15.6890   10.0354    0.0000 C   0  0
   14.9654    9.6210    0.0000 C   0  0
   14.2418   10.0354    0.0000 C   0  0
   13.5182    9.6210    0.0000 C   0  0
   12.7946   10.0354    0.0000 C   0  0
   12.0710    9.6210    0.0000 C   0  0
   11.3474   10.0354    0.0000 C   0  0
   10.6239    9.6210    0.0000 C   0  0
    9.9003   10.0354    0.0000 C   0  0
    9.1767    9.6210    0.0000 C   0  0
    8.4531   10.0354    0.0000 C   0  0
    7.7295    9.6210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011849

> <Synonyms>
LMGL03011849

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011849

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24531

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6142    7.3763    0.0000 C   0  0
   20.8961    6.9629    0.0000 C   0  0  1  0  0  0
   20.1782    7.3763    0.0000 C   0  0
   19.4601    6.9629    0.0000 O   0  0
   18.7422    7.3763    0.0000 C   0  0
   18.7422    8.2061    0.0000 O   0  0
   20.4811    6.2450    0.0000 O   0  0
   19.7632    5.8300    0.0000 C   0  0
   19.7632    5.0000    0.0000 O   0  0
   19.0453    6.2450    0.0000 C   0  0
   18.0243    6.9629    0.0000 C   0  0
   21.6142    8.2054    0.0000 O   0  0
   22.2004    8.7917    0.0000 C   0  0
   22.2004    9.6208    0.0000 C   0  0
   22.9184    8.3771    0.0000 O   0  0
   18.3218    5.8300    0.0000 C   0  0
   17.5983    6.2450    0.0000 C   0  0
   16.8747    5.8300    0.0000 C   0  0
   16.1511    5.8300    0.0000 C   0  0
   15.4275    6.2450    0.0000 C   0  0
   14.7040    5.8300    0.0000 C   0  0
   13.9804    5.8300    0.0000 C   0  0
   13.2568    6.2450    0.0000 C   0  0
   12.5332    5.8300    0.0000 C   0  0
   11.8097    5.8300    0.0000 C   0  0
   11.0861    6.2450    0.0000 C   0  0
   10.3625    5.8300    0.0000 C   0  0
    9.6389    5.8300    0.0000 C   0  0
    8.9153    6.2450    0.0000 C   0  0
    8.1918    5.8300    0.0000 C   0  0
    7.4682    6.2450    0.0000 C   0  0
    6.7446    5.8300    0.0000 C   0  0
    6.0210    6.2450    0.0000 C   0  0
   17.3008    7.3763    0.0000 C   0  0
   16.5772    6.9629    0.0000 C   0  0
   15.8536    7.3763    0.0000 C   0  0
   15.1301    6.9629    0.0000 C   0  0
   14.4065    7.3763    0.0000 C   0  0
   13.6829    6.9629    0.0000 C   0  0
   12.9593    7.3763    0.0000 C   0  0
   12.2358    6.9629    0.0000 C   0  0
   11.5122    7.3763    0.0000 C   0  0
   10.7886    7.3763    0.0000 C   0  0
   10.0650    6.9629    0.0000 C   0  0
    9.3415    7.3763    0.0000 C   0  0
    8.6179    6.9629    0.0000 C   0  0
    7.8943    7.3763    0.0000 C   0  0
    7.1707    6.9629    0.0000 C   0  0
    6.4472    7.3763    0.0000 C   0  0
    5.7236    6.9629    0.0000 C   0  0
    5.0000    7.3763    0.0000 C   0  0
   21.4774   10.0354    0.0000 C   0  0
   20.7539    9.6209    0.0000 C   0  0
   20.0303   10.0354    0.0000 C   0  0
   19.3067    9.6209    0.0000 C   0  0
   18.5831   10.0354    0.0000 C   0  0
   17.8595    9.6209    0.0000 C   0  0
   17.1360   10.0354    0.0000 C   0  0
   16.4124    9.6209    0.0000 C   0  0
   15.6888   10.0354    0.0000 C   0  0
   14.9652    9.6209    0.0000 C   0  0
   14.2417   10.0354    0.0000 C   0  0
   13.5181    9.6209    0.0000 C   0  0
   12.7945   10.0354    0.0000 C   0  0
   12.0709    9.6209    0.0000 C   0  0
   11.3474   10.0354    0.0000 C   0  0
   10.6238    9.6209    0.0000 C   0  0
    9.9002   10.0354    0.0000 C   0  0
    9.1766    9.6209    0.0000 C   0  0
    8.4531   10.0354    0.0000 C   0  0
    7.7295    9.6209    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011850

> <Synonyms>
LMGL03011850

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011850

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24532

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6140    7.3763    0.0000 C   0  0
   20.8959    6.9629    0.0000 C   0  0  1  0  0  0
   20.1780    7.3763    0.0000 C   0  0
   19.4599    6.9629    0.0000 O   0  0
   18.7420    7.3763    0.0000 C   0  0
   18.7420    8.2061    0.0000 O   0  0
   20.4809    6.2449    0.0000 O   0  0
   19.7630    5.8300    0.0000 C   0  0
   19.7630    5.0000    0.0000 O   0  0
   19.0451    6.2449    0.0000 C   0  0
   18.0241    6.9629    0.0000 C   0  0
   21.6140    8.2054    0.0000 O   0  0
   22.2002    8.7917    0.0000 C   0  0
   22.2002    9.6208    0.0000 C   0  0
   22.9182    8.3770    0.0000 O   0  0
   18.3217    5.8300    0.0000 C   0  0
   17.5981    6.2449    0.0000 C   0  0
   16.8745    5.8300    0.0000 C   0  0
   16.1510    6.2449    0.0000 C   0  0
   15.4274    5.8300    0.0000 C   0  0
   14.7038    6.2449    0.0000 C   0  0
   13.9803    6.2449    0.0000 C   0  0
   13.2567    5.8300    0.0000 C   0  0
   12.5331    6.2449    0.0000 C   0  0
   11.8096    6.2449    0.0000 C   0  0
   11.0860    5.8300    0.0000 C   0  0
   10.3624    6.2449    0.0000 C   0  0
    9.6389    6.2449    0.0000 C   0  0
    8.9153    5.8300    0.0000 C   0  0
    8.1917    6.2449    0.0000 C   0  0
    7.4682    5.8300    0.0000 C   0  0
    6.7446    6.2449    0.0000 C   0  0
    6.0210    5.8300    0.0000 C   0  0
   17.3006    7.3763    0.0000 C   0  0
   16.5771    6.9629    0.0000 C   0  0
   15.8535    7.3763    0.0000 C   0  0
   15.1299    6.9629    0.0000 C   0  0
   14.4064    7.3763    0.0000 C   0  0
   13.6828    6.9629    0.0000 C   0  0
   12.9592    7.3763    0.0000 C   0  0
   12.2357    6.9629    0.0000 C   0  0
   11.5121    7.3763    0.0000 C   0  0
   10.7885    7.3763    0.0000 C   0  0
   10.0650    6.9629    0.0000 C   0  0
    9.3414    7.3763    0.0000 C   0  0
    8.6178    7.3763    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3763    0.0000 C   0  0
    6.4471    6.9629    0.0000 C   0  0
    5.7236    7.3763    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4772   10.0353    0.0000 C   0  0
   20.7536    9.6209    0.0000 C   0  0
   20.0301   10.0353    0.0000 C   0  0
   19.3065    9.6209    0.0000 C   0  0
   18.5830   10.0353    0.0000 C   0  0
   17.8594    9.6209    0.0000 C   0  0
   17.1358   10.0353    0.0000 C   0  0
   16.4123    9.6209    0.0000 C   0  0
   15.6887   10.0353    0.0000 C   0  0
   14.9651    9.6209    0.0000 C   0  0
   14.2416   10.0353    0.0000 C   0  0
   13.5180    9.6209    0.0000 C   0  0
   12.7944   10.0353    0.0000 C   0  0
   12.0709    9.6209    0.0000 C   0  0
   11.3473   10.0353    0.0000 C   0  0
   10.6237    9.6209    0.0000 C   0  0
    9.9002   10.0353    0.0000 C   0  0
    9.1766    9.6209    0.0000 C   0  0
    8.4530   10.0353    0.0000 C   0  0
    7.7295    9.6209    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011851

> <Synonyms>
LMGL03011851

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011851

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24533

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9757    7.3673    0.0000 C   0  0
   21.2603    6.9555    0.0000 C   0  0  1  0  0  0
   20.5452    7.3673    0.0000 C   0  0
   19.8298    6.9555    0.0000 O   0  0
   19.1146    7.3673    0.0000 C   0  0
   19.1146    8.1940    0.0000 O   0  0
   20.8469    6.2402    0.0000 O   0  0
   20.1317    5.8269    0.0000 C   0  0
   20.1317    5.0000    0.0000 O   0  0
   19.4166    6.2402    0.0000 C   0  0
   18.3994    6.9555    0.0000 C   0  0
   21.9757    8.1933    0.0000 O   0  0
   22.5597    8.7774    0.0000 C   0  0
   22.5597    9.6033    0.0000 C   0  0
   23.2750    8.3643    0.0000 O   0  0
   18.6958    5.8269    0.0000 C   0  0
   17.9750    6.2402    0.0000 C   0  0
   17.2542    5.8269    0.0000 C   0  0
   16.5333    6.2402    0.0000 C   0  0
   15.8125    5.8269    0.0000 C   0  0
   15.0917    6.2402    0.0000 C   0  0
   14.3708    5.8269    0.0000 C   0  0
   13.6500    6.2402    0.0000 C   0  0
   12.9292    5.8269    0.0000 C   0  0
   12.2083    6.2402    0.0000 C   0  0
   11.4875    5.8269    0.0000 C   0  0
   10.7667    5.8269    0.0000 C   0  0
   10.0458    6.2402    0.0000 C   0  0
    9.3250    5.8269    0.0000 C   0  0
    8.6042    6.2402    0.0000 C   0  0
    7.8833    5.8269    0.0000 C   0  0
    7.1625    6.2402    0.0000 C   0  0
    6.4417    5.8269    0.0000 C   0  0
    5.7208    6.2402    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   17.6787    7.3673    0.0000 C   0  0
   16.9578    6.9555    0.0000 C   0  0
   16.2370    7.3673    0.0000 C   0  0
   15.5162    6.9555    0.0000 C   0  0
   14.7953    7.3673    0.0000 C   0  0
   14.0745    6.9555    0.0000 C   0  0
   13.3537    7.3673    0.0000 C   0  0
   12.6328    7.3673    0.0000 C   0  0
   11.9120    6.9555    0.0000 C   0  0
   11.1912    7.3673    0.0000 C   0  0
   10.4703    6.9555    0.0000 C   0  0
    9.7495    7.3673    0.0000 C   0  0
    9.0287    6.9555    0.0000 C   0  0
    8.3078    7.3673    0.0000 C   0  0
    7.5870    6.9555    0.0000 C   0  0
    6.8662    7.3673    0.0000 C   0  0
   21.8395   10.0163    0.0000 C   0  0
   21.1186    9.6034    0.0000 C   0  0
   20.3978   10.0163    0.0000 C   0  0
   19.6770    9.6034    0.0000 C   0  0
   18.9561   10.0163    0.0000 C   0  0
   18.2353    9.6034    0.0000 C   0  0
   17.5145   10.0163    0.0000 C   0  0
   16.7936    9.6034    0.0000 C   0  0
   16.0728   10.0163    0.0000 C   0  0
   15.3520    9.6034    0.0000 C   0  0
   14.6311   10.0163    0.0000 C   0  0
   13.9103   10.0163    0.0000 C   0  0
   13.1895    9.6034    0.0000 C   0  0
   12.4686   10.0163    0.0000 C   0  0
   11.7478    9.6034    0.0000 C   0  0
   11.0270   10.0163    0.0000 C   0  0
   10.3061    9.6034    0.0000 C   0  0
    9.5853   10.0163    0.0000 C   0  0
    8.8645    9.6034    0.0000 C   0  0
    8.1436   10.0163    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011852

> <Synonyms>
LMGL03011852

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011852

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24534

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9755    7.3673    0.0000 C   0  0
   21.2601    6.9554    0.0000 C   0  0  1  0  0  0
   20.5450    7.3673    0.0000 C   0  0
   19.8296    6.9554    0.0000 O   0  0
   19.1144    7.3673    0.0000 C   0  0
   19.1144    8.1940    0.0000 O   0  0
   20.8467    6.2402    0.0000 O   0  0
   20.1315    5.8268    0.0000 C   0  0
   20.1315    5.0000    0.0000 O   0  0
   19.4164    6.2402    0.0000 C   0  0
   18.3992    6.9554    0.0000 C   0  0
   21.9755    8.1933    0.0000 O   0  0
   22.5595    8.7773    0.0000 C   0  0
   22.5595    9.6033    0.0000 C   0  0
   23.2748    8.3642    0.0000 O   0  0
   18.6957    5.8268    0.0000 C   0  0
   17.9748    6.2402    0.0000 C   0  0
   17.2540    5.8268    0.0000 C   0  0
   16.5332    6.2402    0.0000 C   0  0
   15.8124    5.8268    0.0000 C   0  0
   15.0915    6.2402    0.0000 C   0  0
   14.3707    5.8268    0.0000 C   0  0
   13.6499    6.2402    0.0000 C   0  0
   12.9291    5.8268    0.0000 C   0  0
   12.2082    6.2402    0.0000 C   0  0
   11.4874    5.8268    0.0000 C   0  0
   10.7666    6.2402    0.0000 C   0  0
   10.0458    5.8268    0.0000 C   0  0
    9.3249    6.2402    0.0000 C   0  0
    8.6041    5.8268    0.0000 C   0  0
    7.8833    6.2402    0.0000 C   0  0
    7.1625    5.8268    0.0000 C   0  0
    6.4416    6.2402    0.0000 C   0  0
    5.7208    5.8268    0.0000 C   0  0
    5.0000    6.2402    0.0000 C   0  0
   17.6785    7.3673    0.0000 C   0  0
   16.9577    6.9554    0.0000 C   0  0
   16.2369    7.3673    0.0000 C   0  0
   15.5160    6.9554    0.0000 C   0  0
   14.7952    7.3673    0.0000 C   0  0
   14.0744    6.9554    0.0000 C   0  0
   13.3536    7.3673    0.0000 C   0  0
   12.6327    7.3673    0.0000 C   0  0
   11.9119    6.9554    0.0000 C   0  0
   11.1911    7.3673    0.0000 C   0  0
   10.4703    7.3673    0.0000 C   0  0
    9.7494    6.9554    0.0000 C   0  0
    9.0286    7.3673    0.0000 C   0  0
    8.3078    6.9554    0.0000 C   0  0
    7.5870    7.3673    0.0000 C   0  0
    6.8661    6.9554    0.0000 C   0  0
   21.8393   10.0162    0.0000 C   0  0
   21.1184    9.6034    0.0000 C   0  0
   20.3976   10.0162    0.0000 C   0  0
   19.6768    9.6034    0.0000 C   0  0
   18.9560   10.0162    0.0000 C   0  0
   18.2351    9.6034    0.0000 C   0  0
   17.5143   10.0162    0.0000 C   0  0
   16.7935    9.6034    0.0000 C   0  0
   16.0727   10.0162    0.0000 C   0  0
   15.3518    9.6034    0.0000 C   0  0
   14.6310   10.0162    0.0000 C   0  0
   13.9102   10.0162    0.0000 C   0  0
   13.1894    9.6034    0.0000 C   0  0
   12.4685   10.0162    0.0000 C   0  0
   11.7477    9.6034    0.0000 C   0  0
   11.0269   10.0162    0.0000 C   0  0
   10.3061    9.6034    0.0000 C   0  0
    9.5852   10.0162    0.0000 C   0  0
    8.8644    9.6034    0.0000 C   0  0
    8.1436   10.0162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011853

> <Synonyms>
LMGL03011853

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011853

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24535

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2872    7.3720    0.0000 C   0  0
   20.5704    6.9593    0.0000 C   0  0  1  0  0  0
   19.8538    7.3720    0.0000 C   0  0
   19.1370    6.9593    0.0000 O   0  0
   18.4204    7.3720    0.0000 C   0  0
   18.4204    8.2003    0.0000 O   0  0
   20.1562    6.2427    0.0000 O   0  0
   19.4395    5.8285    0.0000 C   0  0
   19.4395    5.0000    0.0000 O   0  0
   18.7230    6.2427    0.0000 C   0  0
   17.7038    6.9593    0.0000 C   0  0
   21.2872    8.1996    0.0000 O   0  0
   21.8723    8.7849    0.0000 C   0  0
   21.8723    9.6125    0.0000 C   0  0
   22.5891    8.3710    0.0000 O   0  0
   18.0008    5.8285    0.0000 C   0  0
   17.2785    6.2427    0.0000 C   0  0
   16.5563    5.8285    0.0000 C   0  0
   15.8340    6.2427    0.0000 C   0  0
   15.1117    5.8285    0.0000 C   0  0
   14.3895    6.2427    0.0000 C   0  0
   13.6672    5.8285    0.0000 C   0  0
   12.9449    6.2427    0.0000 C   0  0
   12.2227    5.8285    0.0000 C   0  0
   11.5004    6.2427    0.0000 C   0  0
   10.7781    5.8285    0.0000 C   0  0
   10.0559    6.2427    0.0000 C   0  0
    9.3336    5.8285    0.0000 C   0  0
    8.6113    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1668    6.2427    0.0000 C   0  0
    6.4445    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   16.9816    7.3720    0.0000 C   0  0
   16.2593    6.9593    0.0000 C   0  0
   15.5371    7.3720    0.0000 C   0  0
   14.8148    6.9593    0.0000 C   0  0
   14.0925    7.3720    0.0000 C   0  0
   13.3703    6.9593    0.0000 C   0  0
   12.6480    7.3720    0.0000 C   0  0
   11.9257    7.3720    0.0000 C   0  0
   11.2035    6.9593    0.0000 C   0  0
   10.4812    7.3720    0.0000 C   0  0
    9.7589    7.3720    0.0000 C   0  0
    9.0367    6.9593    0.0000 C   0  0
    8.3144    7.3720    0.0000 C   0  0
    7.5921    7.3720    0.0000 C   0  0
    6.8699    6.9593    0.0000 C   0  0
    6.1476    7.3720    0.0000 C   0  0
   21.1507   10.0263    0.0000 C   0  0
   20.4284    9.6126    0.0000 C   0  0
   19.7062   10.0263    0.0000 C   0  0
   18.9839    9.6126    0.0000 C   0  0
   18.2616   10.0263    0.0000 C   0  0
   17.5394    9.6126    0.0000 C   0  0
   16.8171   10.0263    0.0000 C   0  0
   16.0948    9.6126    0.0000 C   0  0
   15.3726   10.0263    0.0000 C   0  0
   14.6503    9.6126    0.0000 C   0  0
   13.9280   10.0263    0.0000 C   0  0
   13.2058   10.0263    0.0000 C   0  0
   12.4835    9.6126    0.0000 C   0  0
   11.7612   10.0263    0.0000 C   0  0
   11.0390    9.6126    0.0000 C   0  0
   10.3167   10.0263    0.0000 C   0  0
    9.5944    9.6126    0.0000 C   0  0
    8.8722   10.0263    0.0000 C   0  0
    8.1499    9.6126    0.0000 C   0  0
    7.4276   10.0263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011854

> <Synonyms>
LMGL03011854

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011854

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24536

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9235    7.3813    0.0000 C   0  0
   20.2039    6.9670    0.0000 C   0  0  1  0  0  0
   19.4846    7.3813    0.0000 C   0  0
   18.7649    6.9670    0.0000 O   0  0
   18.0456    7.3813    0.0000 C   0  0
   18.0456    8.2128    0.0000 O   0  0
   19.7881    6.2475    0.0000 O   0  0
   19.0687    5.8317    0.0000 C   0  0
   19.0687    5.0000    0.0000 O   0  0
   18.3493    6.2475    0.0000 C   0  0
   17.3262    6.9670    0.0000 C   0  0
   20.9235    8.2121    0.0000 O   0  0
   21.5110    8.7996    0.0000 C   0  0
   21.5110    9.6304    0.0000 C   0  0
   22.2305    8.3841    0.0000 O   0  0
   17.6244    5.8317    0.0000 C   0  0
   16.8993    6.2475    0.0000 C   0  0
   16.1742    5.8317    0.0000 C   0  0
   15.4491    5.8317    0.0000 C   0  0
   14.7241    6.2475    0.0000 C   0  0
   13.9990    5.8317    0.0000 C   0  0
   13.2739    5.8317    0.0000 C   0  0
   12.5488    6.2475    0.0000 C   0  0
   11.8238    5.8317    0.0000 C   0  0
   11.0987    5.8317    0.0000 C   0  0
   10.3736    6.2475    0.0000 C   0  0
    9.6485    5.8317    0.0000 C   0  0
    8.9235    5.8317    0.0000 C   0  0
    8.1984    6.2475    0.0000 C   0  0
    7.4733    5.8317    0.0000 C   0  0
    6.7482    5.8317    0.0000 C   0  0
    6.0232    6.2475    0.0000 C   0  0
    5.2981    5.8317    0.0000 C   0  0
   16.6012    7.3813    0.0000 C   0  0
   15.8761    6.9670    0.0000 C   0  0
   15.1510    7.3813    0.0000 C   0  0
   14.4260    6.9670    0.0000 C   0  0
   13.7009    7.3813    0.0000 C   0  0
   12.9758    6.9670    0.0000 C   0  0
   12.2507    7.3813    0.0000 C   0  0
   11.5257    6.9670    0.0000 C   0  0
   10.8006    7.3813    0.0000 C   0  0
   10.0755    6.9670    0.0000 C   0  0
    9.3504    7.3813    0.0000 C   0  0
    8.6254    6.9670    0.0000 C   0  0
    7.9003    7.3813    0.0000 C   0  0
    7.1752    6.9670    0.0000 C   0  0
    6.4501    7.3813    0.0000 C   0  0
    5.7251    6.9670    0.0000 C   0  0
    5.0000    7.3813    0.0000 C   0  0
   20.7865   10.0458    0.0000 C   0  0
   20.0614    9.6305    0.0000 C   0  0
   19.3363   10.0458    0.0000 C   0  0
   18.6113    9.6305    0.0000 C   0  0
   17.8862   10.0458    0.0000 C   0  0
   17.1611    9.6305    0.0000 C   0  0
   16.4360   10.0458    0.0000 C   0  0
   15.7110    9.6305    0.0000 C   0  0
   14.9859   10.0458    0.0000 C   0  0
   14.2608    9.6305    0.0000 C   0  0
   13.5357   10.0458    0.0000 C   0  0
   12.8107   10.0458    0.0000 C   0  0
   12.0856    9.6305    0.0000 C   0  0
   11.3605   10.0458    0.0000 C   0  0
   10.6354    9.6305    0.0000 C   0  0
    9.9104   10.0458    0.0000 C   0  0
    9.1853    9.6305    0.0000 C   0  0
    8.4602   10.0458    0.0000 C   0  0
    7.7351    9.6305    0.0000 C   0  0
    7.0101   10.0458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011855

> <Synonyms>
LMGL03011855

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011855

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24537

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6143    7.3764    0.0000 C   0  0
   20.8962    6.9629    0.0000 C   0  0  1  0  0  0
   20.1783    7.3764    0.0000 C   0  0
   19.4602    6.9629    0.0000 O   0  0
   18.7423    7.3764    0.0000 C   0  0
   18.7423    8.2062    0.0000 O   0  0
   20.4812    6.2450    0.0000 O   0  0
   19.7633    5.8300    0.0000 C   0  0
   19.7633    5.0000    0.0000 O   0  0
   19.0454    6.2450    0.0000 C   0  0
   18.0244    6.9629    0.0000 C   0  0
   21.6143    8.2055    0.0000 O   0  0
   22.2005    8.7918    0.0000 C   0  0
   22.2005    9.6209    0.0000 C   0  0
   22.9186    8.3771    0.0000 O   0  0
   18.3219    5.8300    0.0000 C   0  0
   17.5984    6.2450    0.0000 C   0  0
   16.8748    5.8300    0.0000 C   0  0
   16.1512    5.8300    0.0000 C   0  0
   15.4276    6.2450    0.0000 C   0  0
   14.7040    5.8300    0.0000 C   0  0
   13.9805    5.8300    0.0000 C   0  0
   13.2569    6.2450    0.0000 C   0  0
   12.5333    5.8300    0.0000 C   0  0
   11.8097    5.8300    0.0000 C   0  0
   11.0861    6.2450    0.0000 C   0  0
   10.3625    5.8300    0.0000 C   0  0
    9.6390    5.8300    0.0000 C   0  0
    8.9154    6.2450    0.0000 C   0  0
    8.1918    5.8300    0.0000 C   0  0
    7.4682    6.2450    0.0000 C   0  0
    6.7446    5.8300    0.0000 C   0  0
    6.0211    6.2450    0.0000 C   0  0
   17.3009    7.3764    0.0000 C   0  0
   16.5773    6.9629    0.0000 C   0  0
   15.8537    7.3764    0.0000 C   0  0
   15.1301    6.9629    0.0000 C   0  0
   14.4066    7.3764    0.0000 C   0  0
   13.6830    6.9629    0.0000 C   0  0
   12.9594    7.3764    0.0000 C   0  0
   12.2358    6.9629    0.0000 C   0  0
   11.5122    7.3764    0.0000 C   0  0
   10.7887    6.9629    0.0000 C   0  0
   10.0651    7.3764    0.0000 C   0  0
    9.3415    6.9629    0.0000 C   0  0
    8.6179    7.3764    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3764    0.0000 C   0  0
    6.4472    6.9629    0.0000 C   0  0
    5.7236    7.3764    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4776   10.0354    0.0000 C   0  0
   20.7540    9.6210    0.0000 C   0  0
   20.0304   10.0354    0.0000 C   0  0
   19.3068    9.6210    0.0000 C   0  0
   18.5832   10.0354    0.0000 C   0  0
   17.8597    9.6210    0.0000 C   0  0
   17.1361   10.0354    0.0000 C   0  0
   16.4125    9.6210    0.0000 C   0  0
   15.6889   10.0354    0.0000 C   0  0
   14.9653    9.6210    0.0000 C   0  0
   14.2417   10.0354    0.0000 C   0  0
   13.5182   10.0354    0.0000 C   0  0
   12.7946    9.6210    0.0000 C   0  0
   12.0710   10.0354    0.0000 C   0  0
   11.3474    9.6210    0.0000 C   0  0
   10.6238   10.0354    0.0000 C   0  0
    9.9003    9.6210    0.0000 C   0  0
    9.1767   10.0354    0.0000 C   0  0
    8.4531    9.6210    0.0000 C   0  0
    7.7295   10.0354    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011856

> <Synonyms>
LMGL03011856

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011856

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24538

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6141    7.3763    0.0000 C   0  0
   20.8960    6.9629    0.0000 C   0  0  1  0  0  0
   20.1781    7.3763    0.0000 C   0  0
   19.4600    6.9629    0.0000 O   0  0
   18.7422    7.3763    0.0000 C   0  0
   18.7422    8.2061    0.0000 O   0  0
   20.4810    6.2449    0.0000 O   0  0
   19.7631    5.8300    0.0000 C   0  0
   19.7631    5.0000    0.0000 O   0  0
   19.0452    6.2449    0.0000 C   0  0
   18.0242    6.9629    0.0000 C   0  0
   21.6141    8.2054    0.0000 O   0  0
   22.2003    8.7917    0.0000 C   0  0
   22.2003    9.6208    0.0000 C   0  0
   22.9184    8.3771    0.0000 O   0  0
   18.3218    5.8300    0.0000 C   0  0
   17.5982    6.2449    0.0000 C   0  0
   16.8746    5.8300    0.0000 C   0  0
   16.1511    6.2449    0.0000 C   0  0
   15.4275    5.8300    0.0000 C   0  0
   14.7039    6.2449    0.0000 C   0  0
   13.9803    6.2449    0.0000 C   0  0
   13.2568    5.8300    0.0000 C   0  0
   12.5332    6.2449    0.0000 C   0  0
   11.8096    6.2449    0.0000 C   0  0
   11.0861    5.8300    0.0000 C   0  0
   10.3625    6.2449    0.0000 C   0  0
    9.6389    6.2449    0.0000 C   0  0
    8.9153    5.8300    0.0000 C   0  0
    8.1918    6.2449    0.0000 C   0  0
    7.4682    5.8300    0.0000 C   0  0
    6.7446    6.2449    0.0000 C   0  0
    6.0210    5.8300    0.0000 C   0  0
   17.3007    7.3763    0.0000 C   0  0
   16.5772    6.9629    0.0000 C   0  0
   15.8536    7.3763    0.0000 C   0  0
   15.1300    6.9629    0.0000 C   0  0
   14.4064    7.3763    0.0000 C   0  0
   13.6829    6.9629    0.0000 C   0  0
   12.9593    7.3763    0.0000 C   0  0
   12.2357    6.9629    0.0000 C   0  0
   11.5122    7.3763    0.0000 C   0  0
   10.7886    7.3763    0.0000 C   0  0
   10.0650    6.9629    0.0000 C   0  0
    9.3414    7.3763    0.0000 C   0  0
    8.6179    6.9629    0.0000 C   0  0
    7.8943    7.3763    0.0000 C   0  0
    7.1707    6.9629    0.0000 C   0  0
    6.4471    7.3763    0.0000 C   0  0
    5.7236    6.9629    0.0000 C   0  0
    5.0000    7.3763    0.0000 C   0  0
   21.4774   10.0354    0.0000 C   0  0
   20.7538    9.6209    0.0000 C   0  0
   20.0302   10.0354    0.0000 C   0  0
   19.3066    9.6209    0.0000 C   0  0
   18.5831   10.0354    0.0000 C   0  0
   17.8595    9.6209    0.0000 C   0  0
   17.1359   10.0354    0.0000 C   0  0
   16.4123    9.6209    0.0000 C   0  0
   15.6888   10.0354    0.0000 C   0  0
   14.9652    9.6209    0.0000 C   0  0
   14.2416   10.0354    0.0000 C   0  0
   13.5181   10.0354    0.0000 C   0  0
   12.7945    9.6209    0.0000 C   0  0
   12.0709   10.0354    0.0000 C   0  0
   11.3473    9.6209    0.0000 C   0  0
   10.6238   10.0354    0.0000 C   0  0
    9.9002    9.6209    0.0000 C   0  0
    9.1766   10.0354    0.0000 C   0  0
    8.4530    9.6209    0.0000 C   0  0
    7.7295   10.0354    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011857

> <Synonyms>
LMGL03011857

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011857

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24539

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6139    7.3763    0.0000 C   0  0
   20.8958    6.9629    0.0000 C   0  0  1  0  0  0
   20.1779    7.3763    0.0000 C   0  0
   19.4598    6.9629    0.0000 O   0  0
   18.7420    7.3763    0.0000 C   0  0
   18.7420    8.2061    0.0000 O   0  0
   20.4808    6.2449    0.0000 O   0  0
   19.7629    5.8300    0.0000 C   0  0
   19.7629    5.0000    0.0000 O   0  0
   19.0451    6.2449    0.0000 C   0  0
   18.0240    6.9629    0.0000 C   0  0
   21.6139    8.2054    0.0000 O   0  0
   22.2001    8.7917    0.0000 C   0  0
   22.2001    9.6208    0.0000 C   0  0
   22.9181    8.3770    0.0000 O   0  0
   18.3216    5.8300    0.0000 C   0  0
   17.5980    6.2449    0.0000 C   0  0
   16.8745    5.8300    0.0000 C   0  0
   16.1509    6.2449    0.0000 C   0  0
   15.4274    5.8300    0.0000 C   0  0
   14.7038    6.2449    0.0000 C   0  0
   13.9802    5.8300    0.0000 C   0  0
   13.2567    6.2449    0.0000 C   0  0
   12.5331    5.8300    0.0000 C   0  0
   11.8095    5.8300    0.0000 C   0  0
   11.0860    6.2449    0.0000 C   0  0
   10.3624    5.8300    0.0000 C   0  0
    9.6388    5.8300    0.0000 C   0  0
    8.9153    6.2449    0.0000 C   0  0
    8.1917    5.8300    0.0000 C   0  0
    7.4682    6.2449    0.0000 C   0  0
    6.7446    5.8300    0.0000 C   0  0
    6.0210    6.2449    0.0000 C   0  0
   17.3006    7.3763    0.0000 C   0  0
   16.5770    6.9629    0.0000 C   0  0
   15.8535    7.3763    0.0000 C   0  0
   15.1299    6.9629    0.0000 C   0  0
   14.4063    7.3763    0.0000 C   0  0
   13.6828    6.9629    0.0000 C   0  0
   12.9592    7.3763    0.0000 C   0  0
   12.2356    6.9629    0.0000 C   0  0
   11.5121    7.3763    0.0000 C   0  0
   10.7885    7.3763    0.0000 C   0  0
   10.0649    6.9629    0.0000 C   0  0
    9.3414    7.3763    0.0000 C   0  0
    8.6178    7.3763    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3763    0.0000 C   0  0
    6.4471    6.9629    0.0000 C   0  0
    5.7236    7.3763    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4771   10.0353    0.0000 C   0  0
   20.7536    9.6209    0.0000 C   0  0
   20.0300   10.0353    0.0000 C   0  0
   19.3065    9.6209    0.0000 C   0  0
   18.5829   10.0353    0.0000 C   0  0
   17.8593    9.6209    0.0000 C   0  0
   17.1358   10.0353    0.0000 C   0  0
   16.4122    9.6209    0.0000 C   0  0
   15.6886   10.0353    0.0000 C   0  0
   14.9651    9.6209    0.0000 C   0  0
   14.2415   10.0353    0.0000 C   0  0
   13.5179   10.0353    0.0000 C   0  0
   12.7944    9.6209    0.0000 C   0  0
   12.0708   10.0353    0.0000 C   0  0
   11.3473    9.6209    0.0000 C   0  0
   10.6237   10.0353    0.0000 C   0  0
    9.9001    9.6209    0.0000 C   0  0
    9.1766   10.0353    0.0000 C   0  0
    8.4530    9.6209    0.0000 C   0  0
    7.7294   10.0353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011858

> <Synonyms>
LMGL03011858

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011858

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24540

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1403    7.3903    0.0000 C   0  0
   21.4180    6.9744    0.0000 C   0  0  1  0  0  0
   20.6959    7.3903    0.0000 C   0  0
   19.9735    6.9744    0.0000 O   0  0
   19.2515    7.3903    0.0000 C   0  0
   19.2515    8.2250    0.0000 O   0  0
   21.0006    6.2523    0.0000 O   0  0
   20.2784    5.8349    0.0000 C   0  0
   20.2784    5.0000    0.0000 O   0  0
   19.5564    6.2523    0.0000 C   0  0
   18.5293    6.9744    0.0000 C   0  0
   22.1403    8.2243    0.0000 O   0  0
   22.7300    8.8140    0.0000 C   0  0
   22.7300    9.6480    0.0000 C   0  0
   23.4522    8.3969    0.0000 O   0  0
   18.8286    5.8349    0.0000 C   0  0
   18.1008    6.2523    0.0000 C   0  0
   17.3730    5.8349    0.0000 C   0  0
   16.6452    6.2523    0.0000 C   0  0
   15.9173    5.8349    0.0000 C   0  0
   15.1895    6.2523    0.0000 C   0  0
   14.4617    5.8349    0.0000 C   0  0
   13.7339    6.2523    0.0000 C   0  0
   13.0060    6.2523    0.0000 C   0  0
   12.2782    5.8349    0.0000 C   0  0
   11.5504    6.2523    0.0000 C   0  0
   10.8226    6.2523    0.0000 C   0  0
   10.0948    5.8349    0.0000 C   0  0
    9.3669    6.2523    0.0000 C   0  0
    8.6391    6.2523    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1835    6.2523    0.0000 C   0  0
    6.4556    5.8349    0.0000 C   0  0
    5.7278    6.2523    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.8016    7.3903    0.0000 C   0  0
   17.0738    6.9744    0.0000 C   0  0
   16.3459    7.3903    0.0000 C   0  0
   15.6181    6.9744    0.0000 C   0  0
   14.8903    7.3903    0.0000 C   0  0
   14.1625    6.9744    0.0000 C   0  0
   13.4347    7.3903    0.0000 C   0  0
   12.7068    7.3903    0.0000 C   0  0
   11.9790    6.9744    0.0000 C   0  0
   11.2512    7.3903    0.0000 C   0  0
   10.5234    7.3903    0.0000 C   0  0
    9.7955    6.9744    0.0000 C   0  0
    9.0677    7.3903    0.0000 C   0  0
    8.3399    6.9744    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
   22.0027   10.0649    0.0000 C   0  0
   21.2749    9.6481    0.0000 C   0  0
   20.5471   10.0649    0.0000 C   0  0
   19.8193    9.6481    0.0000 C   0  0
   19.0915   10.0649    0.0000 C   0  0
   18.3636    9.6481    0.0000 C   0  0
   17.6358   10.0649    0.0000 C   0  0
   16.9080    9.6481    0.0000 C   0  0
   16.1802    9.6481    0.0000 C   0  0
   15.4523   10.0649    0.0000 C   0  0
   14.7245    9.6481    0.0000 C   0  0
   13.9967    9.6481    0.0000 C   0  0
   13.2689   10.0649    0.0000 C   0  0
   12.5411    9.6481    0.0000 C   0  0
   11.8132    9.6481    0.0000 C   0  0
   11.0854   10.0649    0.0000 C   0  0
   10.3576    9.6481    0.0000 C   0  0
    9.6298   10.0649    0.0000 C   0  0
    8.9019    9.6481    0.0000 C   0  0
    8.1741   10.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011859

> <Synonyms>
LMGL03011859

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011859

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24541

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0078    7.3718    0.0000 C   0  0
   21.2910    6.9592    0.0000 C   0  0  1  0  0  0
   20.5745    7.3718    0.0000 C   0  0
   19.8577    6.9592    0.0000 O   0  0
   19.1413    7.3718    0.0000 C   0  0
   19.1413    8.2000    0.0000 O   0  0
   20.8768    6.2426    0.0000 O   0  0
   20.1603    5.8284    0.0000 C   0  0
   20.1603    5.0000    0.0000 O   0  0
   19.4438    6.2426    0.0000 C   0  0
   18.4247    6.9592    0.0000 C   0  0
   22.0078    8.1993    0.0000 O   0  0
   22.5929    8.7845    0.0000 C   0  0
   22.5929    9.6120    0.0000 C   0  0
   23.3095    8.3706    0.0000 O   0  0
   18.7217    5.8284    0.0000 C   0  0
   17.9995    6.2426    0.0000 C   0  0
   17.2773    5.8284    0.0000 C   0  0
   16.5551    6.2426    0.0000 C   0  0
   15.8329    5.8284    0.0000 C   0  0
   15.1107    6.2426    0.0000 C   0  0
   14.3885    5.8284    0.0000 C   0  0
   13.6663    6.2426    0.0000 C   0  0
   12.9441    5.8284    0.0000 C   0  0
   12.2219    6.2426    0.0000 C   0  0
   11.4997    5.8284    0.0000 C   0  0
   10.7776    5.8284    0.0000 C   0  0
   10.0554    6.2426    0.0000 C   0  0
    9.3332    5.8284    0.0000 C   0  0
    8.6110    6.2426    0.0000 C   0  0
    7.8888    5.8284    0.0000 C   0  0
    7.1666    6.2426    0.0000 C   0  0
    6.4444    5.8284    0.0000 C   0  0
    5.7222    6.2426    0.0000 C   0  0
    5.0000    5.8284    0.0000 C   0  0
   17.7026    7.3718    0.0000 C   0  0
   16.9804    6.9592    0.0000 C   0  0
   16.2582    7.3718    0.0000 C   0  0
   15.5360    6.9592    0.0000 C   0  0
   14.8138    7.3718    0.0000 C   0  0
   14.0916    6.9592    0.0000 C   0  0
   13.3694    7.3718    0.0000 C   0  0
   12.6472    6.9592    0.0000 C   0  0
   11.9250    7.3718    0.0000 C   0  0
   11.2028    6.9592    0.0000 C   0  0
   10.4807    7.3718    0.0000 C   0  0
    9.7585    6.9592    0.0000 C   0  0
    9.0363    7.3718    0.0000 C   0  0
    8.3141    6.9592    0.0000 C   0  0
    7.5919    7.3718    0.0000 C   0  0
    6.8697    6.9592    0.0000 C   0  0
   21.8713   10.0258    0.0000 C   0  0
   21.1491    9.6121    0.0000 C   0  0
   20.4269   10.0258    0.0000 C   0  0
   19.7047    9.6121    0.0000 C   0  0
   18.9825   10.0258    0.0000 C   0  0
   18.2603    9.6121    0.0000 C   0  0
   17.5381   10.0258    0.0000 C   0  0
   16.8159    9.6121    0.0000 C   0  0
   16.0937    9.6121    0.0000 C   0  0
   15.3715   10.0258    0.0000 C   0  0
   14.6493    9.6121    0.0000 C   0  0
   13.9271    9.6121    0.0000 C   0  0
   13.2049   10.0258    0.0000 C   0  0
   12.4827    9.6121    0.0000 C   0  0
   11.7605    9.6121    0.0000 C   0  0
   11.0383   10.0258    0.0000 C   0  0
   10.3162    9.6121    0.0000 C   0  0
    9.5940   10.0258    0.0000 C   0  0
    8.8718    9.6121    0.0000 C   0  0
    8.1496   10.0258    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011860

> <Synonyms>
LMGL03011860

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011860

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24542

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0076    7.3718    0.0000 C   0  0
   21.2908    6.9591    0.0000 C   0  0  1  0  0  0
   20.5743    7.3718    0.0000 C   0  0
   19.8576    6.9591    0.0000 O   0  0
   19.1411    7.3718    0.0000 C   0  0
   19.1411    8.2000    0.0000 O   0  0
   20.8766    6.2426    0.0000 O   0  0
   20.1601    5.8284    0.0000 C   0  0
   20.1601    5.0000    0.0000 O   0  0
   19.4436    6.2426    0.0000 C   0  0
   18.4245    6.9591    0.0000 C   0  0
   22.0076    8.1993    0.0000 O   0  0
   22.5926    8.7845    0.0000 C   0  0
   22.5926    9.6120    0.0000 C   0  0
   23.3093    8.3706    0.0000 O   0  0
   18.7215    5.8284    0.0000 C   0  0
   17.9993    6.2426    0.0000 C   0  0
   17.2771    5.8284    0.0000 C   0  0
   16.5550    6.2426    0.0000 C   0  0
   15.8328    5.8284    0.0000 C   0  0
   15.1106    6.2426    0.0000 C   0  0
   14.3884    5.8284    0.0000 C   0  0
   13.6662    6.2426    0.0000 C   0  0
   12.9440    5.8284    0.0000 C   0  0
   12.2219    6.2426    0.0000 C   0  0
   11.4997    5.8284    0.0000 C   0  0
   10.7775    6.2426    0.0000 C   0  0
   10.0553    5.8284    0.0000 C   0  0
    9.3331    6.2426    0.0000 C   0  0
    8.6109    5.8284    0.0000 C   0  0
    7.8887    6.2426    0.0000 C   0  0
    7.1666    5.8284    0.0000 C   0  0
    6.4444    6.2426    0.0000 C   0  0
    5.7222    5.8284    0.0000 C   0  0
    5.0000    6.2426    0.0000 C   0  0
   17.7024    7.3718    0.0000 C   0  0
   16.9802    6.9591    0.0000 C   0  0
   16.2581    7.3718    0.0000 C   0  0
   15.5359    6.9591    0.0000 C   0  0
   14.8137    7.3718    0.0000 C   0  0
   14.0915    6.9591    0.0000 C   0  0
   13.3693    7.3718    0.0000 C   0  0
   12.6471    7.3718    0.0000 C   0  0
   11.9250    6.9591    0.0000 C   0  0
   11.2028    7.3718    0.0000 C   0  0
   10.4806    6.9591    0.0000 C   0  0
    9.7584    7.3718    0.0000 C   0  0
    9.0362    6.9591    0.0000 C   0  0
    8.3140    7.3718    0.0000 C   0  0
    7.5918    6.9591    0.0000 C   0  0
    6.8697    7.3718    0.0000 C   0  0
   21.8710   10.0257    0.0000 C   0  0
   21.1489    9.6121    0.0000 C   0  0
   20.4267   10.0257    0.0000 C   0  0
   19.7045    9.6121    0.0000 C   0  0
   18.9823   10.0257    0.0000 C   0  0
   18.2601    9.6121    0.0000 C   0  0
   17.5379   10.0257    0.0000 C   0  0
   16.8158    9.6121    0.0000 C   0  0
   16.0936    9.6121    0.0000 C   0  0
   15.3714   10.0257    0.0000 C   0  0
   14.6492    9.6121    0.0000 C   0  0
   13.9270    9.6121    0.0000 C   0  0
   13.2048   10.0257    0.0000 C   0  0
   12.4826    9.6121    0.0000 C   0  0
   11.7605    9.6121    0.0000 C   0  0
   11.0383   10.0257    0.0000 C   0  0
   10.3161    9.6121    0.0000 C   0  0
    9.5939   10.0257    0.0000 C   0  0
    8.8717    9.6121    0.0000 C   0  0
    8.1495   10.0257    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011861

> <Synonyms>
LMGL03011861

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011861

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24543

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3185    7.3766    0.0000 C   0  0
   20.6002    6.9631    0.0000 C   0  0  1  0  0  0
   19.8823    7.3766    0.0000 C   0  0
   19.1641    6.9631    0.0000 O   0  0
   18.4462    7.3766    0.0000 C   0  0
   18.4462    8.2065    0.0000 O   0  0
   20.1852    6.2451    0.0000 O   0  0
   19.4672    5.8301    0.0000 C   0  0
   19.4672    5.0000    0.0000 O   0  0
   18.7493    6.2451    0.0000 C   0  0
   17.7281    6.9631    0.0000 C   0  0
   21.3185    8.2058    0.0000 O   0  0
   21.9047    8.7921    0.0000 C   0  0
   21.9047    9.6213    0.0000 C   0  0
   22.6228    8.3774    0.0000 O   0  0
   18.0257    5.8301    0.0000 C   0  0
   17.3021    6.2451    0.0000 C   0  0
   16.5784    5.8301    0.0000 C   0  0
   15.8548    6.2451    0.0000 C   0  0
   15.1311    5.8301    0.0000 C   0  0
   14.4075    6.2451    0.0000 C   0  0
   13.6838    5.8301    0.0000 C   0  0
   12.9602    6.2451    0.0000 C   0  0
   12.2365    5.8301    0.0000 C   0  0
   11.5129    6.2451    0.0000 C   0  0
   10.7892    5.8301    0.0000 C   0  0
   10.0656    6.2451    0.0000 C   0  0
    9.3419    5.8301    0.0000 C   0  0
    8.6183    6.2451    0.0000 C   0  0
    7.8946    5.8301    0.0000 C   0  0
    7.1710    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7237    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.0046    7.3766    0.0000 C   0  0
   16.2809    6.9631    0.0000 C   0  0
   15.5573    7.3766    0.0000 C   0  0
   14.8336    6.9631    0.0000 C   0  0
   14.1100    7.3766    0.0000 C   0  0
   13.3863    6.9631    0.0000 C   0  0
   12.6627    7.3766    0.0000 C   0  0
   11.9390    7.3766    0.0000 C   0  0
   11.2154    6.9631    0.0000 C   0  0
   10.4917    7.3766    0.0000 C   0  0
    9.7681    7.3766    0.0000 C   0  0
    9.0444    6.9631    0.0000 C   0  0
    8.3208    7.3766    0.0000 C   0  0
    7.5971    6.9631    0.0000 C   0  0
    6.8735    7.3766    0.0000 C   0  0
    6.1498    6.9631    0.0000 C   0  0
   21.1817   10.0359    0.0000 C   0  0
   20.4580    9.6214    0.0000 C   0  0
   19.7344   10.0359    0.0000 C   0  0
   19.0107    9.6214    0.0000 C   0  0
   18.2871   10.0359    0.0000 C   0  0
   17.5634    9.6214    0.0000 C   0  0
   16.8398   10.0359    0.0000 C   0  0
   16.1161    9.6214    0.0000 C   0  0
   15.3925    9.6214    0.0000 C   0  0
   14.6688   10.0359    0.0000 C   0  0
   13.9451    9.6214    0.0000 C   0  0
   13.2215    9.6214    0.0000 C   0  0
   12.4978   10.0359    0.0000 C   0  0
   11.7742    9.6214    0.0000 C   0  0
   11.0505    9.6214    0.0000 C   0  0
   10.3269   10.0359    0.0000 C   0  0
    9.6032    9.6214    0.0000 C   0  0
    8.8796   10.0359    0.0000 C   0  0
    8.1559    9.6214    0.0000 C   0  0
    7.4323   10.0359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011862

> <Synonyms>
LMGL03011862

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011862

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24544

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7810    7.4050    0.0000 C   0  0
   20.0542    6.9866    0.0000 C   0  0  1  0  0  0
   19.3277    7.4050    0.0000 C   0  0
   18.6009    6.9866    0.0000 O   0  0
   17.8744    7.4050    0.0000 C   0  0
   17.8744    8.2448    0.0000 O   0  0
   19.6343    6.2600    0.0000 O   0  0
   18.9077    5.8400    0.0000 C   0  0
   18.9077    5.0000    0.0000 O   0  0
   18.1812    6.2600    0.0000 C   0  0
   17.1478    6.9866    0.0000 C   0  0
   20.7810    8.2441    0.0000 O   0  0
   21.3743    8.8374    0.0000 C   0  0
   21.3743    9.6765    0.0000 C   0  0
   22.1010    8.4178    0.0000 O   0  0
   17.4490    5.8400    0.0000 C   0  0
   16.7167    6.2600    0.0000 C   0  0
   15.9844    5.8400    0.0000 C   0  0
   15.2521    5.8400    0.0000 C   0  0
   14.5198    6.2600    0.0000 C   0  0
   13.7875    5.8400    0.0000 C   0  0
   13.0552    5.8400    0.0000 C   0  0
   12.3229    6.2600    0.0000 C   0  0
   11.5906    5.8400    0.0000 C   0  0
   10.8584    5.8400    0.0000 C   0  0
   10.1261    6.2600    0.0000 C   0  0
    9.3938    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2600    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   16.4156    7.4050    0.0000 C   0  0
   15.6834    6.9866    0.0000 C   0  0
   14.9511    7.4050    0.0000 C   0  0
   14.2188    6.9866    0.0000 C   0  0
   13.4865    7.4050    0.0000 C   0  0
   12.7542    6.9866    0.0000 C   0  0
   12.0219    7.4050    0.0000 C   0  0
   11.2896    7.4050    0.0000 C   0  0
   10.5573    6.9866    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9866    0.0000 C   0  0
    7.6281    7.4050    0.0000 C   0  0
    6.8958    7.4050    0.0000 C   0  0
    6.1635    6.9866    0.0000 C   0  0
    5.4312    7.4050    0.0000 C   0  0
   20.6426   10.0961    0.0000 C   0  0
   19.9103    9.6766    0.0000 C   0  0
   19.1780   10.0961    0.0000 C   0  0
   18.4457    9.6766    0.0000 C   0  0
   17.7134   10.0961    0.0000 C   0  0
   16.9811    9.6766    0.0000 C   0  0
   16.2488   10.0961    0.0000 C   0  0
   15.5166    9.6766    0.0000 C   0  0
   14.7843    9.6766    0.0000 C   0  0
   14.0520   10.0961    0.0000 C   0  0
   13.3197    9.6766    0.0000 C   0  0
   12.5874    9.6766    0.0000 C   0  0
   11.8551   10.0961    0.0000 C   0  0
   11.1228    9.6766    0.0000 C   0  0
   10.3905    9.6766    0.0000 C   0  0
    9.6582   10.0961    0.0000 C   0  0
    8.9259    9.6766    0.0000 C   0  0
    8.1936   10.0961    0.0000 C   0  0
    7.4613    9.6766    0.0000 C   0  0
    6.7290   10.0961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011863

> <Synonyms>
LMGL03011863

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011863

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24545

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9540    7.3858    0.0000 C   0  0
   20.2330    6.9707    0.0000 C   0  0  1  0  0  0
   19.5123    7.3858    0.0000 C   0  0
   18.7913    6.9707    0.0000 O   0  0
   18.0706    7.3858    0.0000 C   0  0
   18.0706    8.2189    0.0000 O   0  0
   19.8164    6.2499    0.0000 O   0  0
   19.0956    5.8333    0.0000 C   0  0
   19.0956    5.0000    0.0000 O   0  0
   18.3749    6.2499    0.0000 C   0  0
   17.3498    6.9707    0.0000 C   0  0
   20.9540    8.2182    0.0000 O   0  0
   21.5425    8.8069    0.0000 C   0  0
   21.5425    9.6393    0.0000 C   0  0
   22.2635    8.3906    0.0000 O   0  0
   17.6485    5.8333    0.0000 C   0  0
   16.9220    6.2499    0.0000 C   0  0
   16.1956    5.8333    0.0000 C   0  0
   15.4691    5.8333    0.0000 C   0  0
   14.7427    6.2499    0.0000 C   0  0
   14.0162    5.8333    0.0000 C   0  0
   13.2897    5.8333    0.0000 C   0  0
   12.5633    6.2499    0.0000 C   0  0
   11.8368    5.8333    0.0000 C   0  0
   11.1104    5.8333    0.0000 C   0  0
   10.3839    6.2499    0.0000 C   0  0
    9.6574    5.8333    0.0000 C   0  0
    8.9310    5.8333    0.0000 C   0  0
    8.2045    6.2499    0.0000 C   0  0
    7.4780    5.8333    0.0000 C   0  0
    6.7516    6.2499    0.0000 C   0  0
    6.0251    5.8333    0.0000 C   0  0
    5.2987    6.2499    0.0000 C   0  0
   16.6234    7.3858    0.0000 C   0  0
   15.8969    6.9707    0.0000 C   0  0
   15.1705    7.3858    0.0000 C   0  0
   14.4440    6.9707    0.0000 C   0  0
   13.7175    7.3858    0.0000 C   0  0
   12.9911    6.9707    0.0000 C   0  0
   12.2646    7.3858    0.0000 C   0  0
   11.5382    6.9707    0.0000 C   0  0
   10.8117    7.3858    0.0000 C   0  0
   10.0852    6.9707    0.0000 C   0  0
    9.3588    7.3858    0.0000 C   0  0
    8.6323    6.9707    0.0000 C   0  0
    7.9058    7.3858    0.0000 C   0  0
    7.1794    6.9707    0.0000 C   0  0
    6.4529    7.3858    0.0000 C   0  0
    5.7265    6.9707    0.0000 C   0  0
    5.0000    7.3858    0.0000 C   0  0
   20.8167   10.0555    0.0000 C   0  0
   20.0902    9.6394    0.0000 C   0  0
   19.3638   10.0555    0.0000 C   0  0
   18.6373    9.6394    0.0000 C   0  0
   17.9108   10.0555    0.0000 C   0  0
   17.1844    9.6394    0.0000 C   0  0
   16.4579   10.0555    0.0000 C   0  0
   15.7315    9.6394    0.0000 C   0  0
   15.0050    9.6394    0.0000 C   0  0
   14.2785   10.0555    0.0000 C   0  0
   13.5521    9.6394    0.0000 C   0  0
   12.8256    9.6394    0.0000 C   0  0
   12.0991   10.0555    0.0000 C   0  0
   11.3727    9.6394    0.0000 C   0  0
   10.6462    9.6394    0.0000 C   0  0
    9.9198   10.0555    0.0000 C   0  0
    9.1933    9.6394    0.0000 C   0  0
    8.4668   10.0555    0.0000 C   0  0
    7.7404    9.6394    0.0000 C   0  0
    7.0139   10.0555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011864

> <Synonyms>
LMGL03011864

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011864

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24546

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6456    7.3808    0.0000 C   0  0
   20.9261    6.9666    0.0000 C   0  0  1  0  0  0
   20.2069    7.3808    0.0000 C   0  0
   19.4874    6.9666    0.0000 O   0  0
   18.7682    7.3808    0.0000 C   0  0
   18.7682    8.2122    0.0000 O   0  0
   20.5104    6.2473    0.0000 O   0  0
   19.7911    5.8316    0.0000 C   0  0
   19.7911    5.0000    0.0000 O   0  0
   19.0719    6.2473    0.0000 C   0  0
   18.0489    6.9666    0.0000 C   0  0
   21.6456    8.2115    0.0000 O   0  0
   22.2329    8.7989    0.0000 C   0  0
   22.2329    9.6296    0.0000 C   0  0
   22.9523    8.3835    0.0000 O   0  0
   18.3470    5.8316    0.0000 C   0  0
   17.6221    6.2473    0.0000 C   0  0
   16.8971    5.8316    0.0000 C   0  0
   16.1722    6.2473    0.0000 C   0  0
   15.4472    5.8316    0.0000 C   0  0
   14.7223    6.2473    0.0000 C   0  0
   13.9974    6.2473    0.0000 C   0  0
   13.2724    5.8316    0.0000 C   0  0
   12.5475    6.2473    0.0000 C   0  0
   11.8225    6.2473    0.0000 C   0  0
   11.0976    5.8316    0.0000 C   0  0
   10.3726    6.2473    0.0000 C   0  0
    9.6477    6.2473    0.0000 C   0  0
    8.9228    5.8316    0.0000 C   0  0
    8.1978    6.2473    0.0000 C   0  0
    7.4729    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3240    7.3808    0.0000 C   0  0
   16.5991    6.9666    0.0000 C   0  0
   15.8742    7.3808    0.0000 C   0  0
   15.1492    6.9666    0.0000 C   0  0
   14.4243    7.3808    0.0000 C   0  0
   13.6993    6.9666    0.0000 C   0  0
   12.9744    7.3808    0.0000 C   0  0
   12.2494    6.9666    0.0000 C   0  0
   11.5245    7.3808    0.0000 C   0  0
   10.7996    6.9666    0.0000 C   0  0
   10.0746    7.3808    0.0000 C   0  0
    9.3497    6.9666    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8998    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5086   10.0449    0.0000 C   0  0
   20.7836    9.6297    0.0000 C   0  0
   20.0587   10.0449    0.0000 C   0  0
   19.3337    9.6297    0.0000 C   0  0
   18.6088   10.0449    0.0000 C   0  0
   17.8839    9.6297    0.0000 C   0  0
   17.1589   10.0449    0.0000 C   0  0
   16.4340    9.6297    0.0000 C   0  0
   15.7090    9.6297    0.0000 C   0  0
   14.9841   10.0449    0.0000 C   0  0
   14.2591    9.6297    0.0000 C   0  0
   13.5342    9.6297    0.0000 C   0  0
   12.8093   10.0449    0.0000 C   0  0
   12.0843    9.6297    0.0000 C   0  0
   11.3594    9.6297    0.0000 C   0  0
   10.6344   10.0449    0.0000 C   0  0
    9.9095    9.6297    0.0000 C   0  0
    9.1845   10.0449    0.0000 C   0  0
    8.4596    9.6297    0.0000 C   0  0
    7.7346   10.0449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011865

> <Synonyms>
LMGL03011865

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011865

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24547

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6454    7.3808    0.0000 C   0  0
   20.9259    6.9666    0.0000 C   0  0  1  0  0  0
   20.2067    7.3808    0.0000 C   0  0
   19.4872    6.9666    0.0000 O   0  0
   18.7680    7.3808    0.0000 C   0  0
   18.7680    8.2122    0.0000 O   0  0
   20.5102    6.2473    0.0000 O   0  0
   19.7909    5.8316    0.0000 C   0  0
   19.7909    5.0000    0.0000 O   0  0
   19.0717    6.2473    0.0000 C   0  0
   18.0487    6.9666    0.0000 C   0  0
   21.6454    8.2115    0.0000 O   0  0
   22.2327    8.7989    0.0000 C   0  0
   22.2327    9.6295    0.0000 C   0  0
   22.9521    8.3834    0.0000 O   0  0
   18.3468    5.8316    0.0000 C   0  0
   17.6219    6.2473    0.0000 C   0  0
   16.8970    5.8316    0.0000 C   0  0
   16.1720    6.2473    0.0000 C   0  0
   15.4471    5.8316    0.0000 C   0  0
   14.7222    6.2473    0.0000 C   0  0
   13.9972    5.8316    0.0000 C   0  0
   13.2723    6.2473    0.0000 C   0  0
   12.5474    5.8316    0.0000 C   0  0
   11.8224    5.8316    0.0000 C   0  0
   11.0975    6.2473    0.0000 C   0  0
   10.3726    5.8316    0.0000 C   0  0
    9.6476    5.8316    0.0000 C   0  0
    8.9227    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4728    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3239    7.3808    0.0000 C   0  0
   16.5990    6.9666    0.0000 C   0  0
   15.8740    7.3808    0.0000 C   0  0
   15.1491    6.9666    0.0000 C   0  0
   14.4241    7.3808    0.0000 C   0  0
   13.6992    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2493    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    7.3808    0.0000 C   0  0
   10.0745    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6247    6.9666    0.0000 C   0  0
    7.8997    7.3808    0.0000 C   0  0
    7.1748    6.9666    0.0000 C   0  0
    6.4499    7.3808    0.0000 C   0  0
    5.7249    6.9666    0.0000 C   0  0
    5.0000    7.3808    0.0000 C   0  0
   21.5084   10.0448    0.0000 C   0  0
   20.7834    9.6296    0.0000 C   0  0
   20.0585   10.0448    0.0000 C   0  0
   19.3336    9.6296    0.0000 C   0  0
   18.6086   10.0448    0.0000 C   0  0
   17.8837    9.6296    0.0000 C   0  0
   17.1588   10.0448    0.0000 C   0  0
   16.4338    9.6296    0.0000 C   0  0
   15.7089    9.6296    0.0000 C   0  0
   14.9840   10.0448    0.0000 C   0  0
   14.2590    9.6296    0.0000 C   0  0
   13.5341    9.6296    0.0000 C   0  0
   12.8092   10.0448    0.0000 C   0  0
   12.0842    9.6296    0.0000 C   0  0
   11.3593    9.6296    0.0000 C   0  0
   10.6344   10.0448    0.0000 C   0  0
    9.9094    9.6296    0.0000 C   0  0
    9.1845   10.0448    0.0000 C   0  0
    8.4595    9.6296    0.0000 C   0  0
    7.7346   10.0448    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011866

> <Synonyms>
LMGL03011866

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011866

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24548

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0098    7.3721    0.0000 C   0  0
   21.2930    6.9594    0.0000 C   0  0  1  0  0  0
   20.5764    7.3721    0.0000 C   0  0
   19.8596    6.9594    0.0000 O   0  0
   19.1430    7.3721    0.0000 C   0  0
   19.1430    8.2004    0.0000 O   0  0
   20.8788    6.2427    0.0000 O   0  0
   20.1621    5.8285    0.0000 C   0  0
   20.1621    5.0000    0.0000 O   0  0
   19.4455    6.2427    0.0000 C   0  0
   18.4263    6.9594    0.0000 C   0  0
   22.0098    8.1997    0.0000 O   0  0
   22.5950    8.7850    0.0000 C   0  0
   22.5950    9.6126    0.0000 C   0  0
   23.3118    8.3711    0.0000 O   0  0
   18.7234    5.8285    0.0000 C   0  0
   18.0011    6.2427    0.0000 C   0  0
   17.2788    5.8285    0.0000 C   0  0
   16.5565    6.2427    0.0000 C   0  0
   15.8342    5.8285    0.0000 C   0  0
   15.1120    6.2427    0.0000 C   0  0
   14.3897    5.8285    0.0000 C   0  0
   13.6674    6.2427    0.0000 C   0  0
   12.9451    5.8285    0.0000 C   0  0
   12.2228    6.2427    0.0000 C   0  0
   11.5005    5.8285    0.0000 C   0  0
   10.7783    5.8285    0.0000 C   0  0
   10.0560    6.2427    0.0000 C   0  0
    9.3337    5.8285    0.0000 C   0  0
    8.6114    5.8285    0.0000 C   0  0
    7.8891    6.2427    0.0000 C   0  0
    7.1668    5.8285    0.0000 C   0  0
    6.4446    6.2427    0.0000 C   0  0
    5.7223    5.8285    0.0000 C   0  0
    5.0000    6.2427    0.0000 C   0  0
   17.7041    7.3721    0.0000 C   0  0
   16.9819    6.9594    0.0000 C   0  0
   16.2596    7.3721    0.0000 C   0  0
   15.5373    6.9594    0.0000 C   0  0
   14.8150    7.3721    0.0000 C   0  0
   14.0927    6.9594    0.0000 C   0  0
   13.3704    7.3721    0.0000 C   0  0
   12.6482    6.9594    0.0000 C   0  0
   11.9259    7.3721    0.0000 C   0  0
   11.2036    6.9594    0.0000 C   0  0
   10.4813    7.3721    0.0000 C   0  0
    9.7590    6.9594    0.0000 C   0  0
    9.0368    7.3721    0.0000 C   0  0
    8.3145    6.9594    0.0000 C   0  0
    7.5922    7.3721    0.0000 C   0  0
   21.8733   10.0264    0.0000 C   0  0
   21.1510    9.6127    0.0000 C   0  0
   20.4287   10.0264    0.0000 C   0  0
   19.7065    9.6127    0.0000 C   0  0
   18.9842   10.0264    0.0000 C   0  0
   18.2619    9.6127    0.0000 C   0  0
   17.5396   10.0264    0.0000 C   0  0
   16.8173    9.6127    0.0000 C   0  0
   16.0951   10.0264    0.0000 C   0  0
   15.3728    9.6127    0.0000 C   0  0
   14.6505   10.0264    0.0000 C   0  0
   13.9282   10.0264    0.0000 C   0  0
   13.2059    9.6127    0.0000 C   0  0
   12.4836   10.0264    0.0000 C   0  0
   11.7614   10.0264    0.0000 C   0  0
   11.0391    9.6127    0.0000 C   0  0
   10.3168   10.0264    0.0000 C   0  0
    9.5945    9.6127    0.0000 C   0  0
    8.8722   10.0264    0.0000 C   0  0
    8.1500    9.6127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011867

> <Synonyms>
LMGL03011867

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011867

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24549

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0749    7.3812    0.0000 C   0  0
   21.3553    6.9669    0.0000 C   0  0  1  0  0  0
   20.6360    7.3812    0.0000 C   0  0
   19.9164    6.9669    0.0000 O   0  0
   19.1971    7.3812    0.0000 C   0  0
   19.1971    8.2126    0.0000 O   0  0
   20.9395    6.2475    0.0000 O   0  0
   20.2201    5.8317    0.0000 C   0  0
   20.2201    5.0000    0.0000 O   0  0
   19.5008    6.2475    0.0000 C   0  0
   18.4777    6.9669    0.0000 C   0  0
   22.0749    8.2119    0.0000 O   0  0
   22.6623    8.7994    0.0000 C   0  0
   22.6623    9.6302    0.0000 C   0  0
   23.3818    8.3839    0.0000 O   0  0
   18.7758    5.8317    0.0000 C   0  0
   18.0508    6.2475    0.0000 C   0  0
   17.3257    5.8317    0.0000 C   0  0
   16.6007    6.2475    0.0000 C   0  0
   15.8757    5.8317    0.0000 C   0  0
   15.1506    6.2475    0.0000 C   0  0
   14.4256    5.8317    0.0000 C   0  0
   13.7005    6.2475    0.0000 C   0  0
   12.9755    6.2475    0.0000 C   0  0
   12.2504    5.8317    0.0000 C   0  0
   11.5254    6.2475    0.0000 C   0  0
   10.8003    6.2475    0.0000 C   0  0
   10.0753    5.8317    0.0000 C   0  0
    9.3503    6.2475    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9002    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.7527    7.3812    0.0000 C   0  0
   17.0277    6.9669    0.0000 C   0  0
   16.3026    7.3812    0.0000 C   0  0
   15.5776    6.9669    0.0000 C   0  0
   14.8525    7.3812    0.0000 C   0  0
   14.1275    6.9669    0.0000 C   0  0
   13.4024    7.3812    0.0000 C   0  0
   12.6774    7.3812    0.0000 C   0  0
   11.9524    6.9669    0.0000 C   0  0
   11.2273    7.3812    0.0000 C   0  0
   10.5023    6.9669    0.0000 C   0  0
    9.7772    7.3812    0.0000 C   0  0
    9.0522    6.9669    0.0000 C   0  0
    8.3271    7.3812    0.0000 C   0  0
    7.6021    6.9669    0.0000 C   0  0
   21.9378   10.0456    0.0000 C   0  0
   21.2128    9.6303    0.0000 C   0  0
   20.4877   10.0456    0.0000 C   0  0
   19.7627    9.6303    0.0000 C   0  0
   19.0376   10.0456    0.0000 C   0  0
   18.3126    9.6303    0.0000 C   0  0
   17.5876   10.0456    0.0000 C   0  0
   16.8625    9.6303    0.0000 C   0  0
   16.1375   10.0456    0.0000 C   0  0
   15.4124    9.6303    0.0000 C   0  0
   14.6874   10.0456    0.0000 C   0  0
   13.9623   10.0456    0.0000 C   0  0
   13.2373    9.6303    0.0000 C   0  0
   12.5123   10.0456    0.0000 C   0  0
   11.7872   10.0456    0.0000 C   0  0
   11.0622    9.6303    0.0000 C   0  0
   10.3371   10.0456    0.0000 C   0  0
    9.6121    9.6303    0.0000 C   0  0
    8.8870   10.0456    0.0000 C   0  0
    8.1620    9.6303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011868

> <Synonyms>
LMGL03011868

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011868

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24550

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0420    7.3766    0.0000 C   0  0
   21.3237    6.9631    0.0000 C   0  0  1  0  0  0
   20.6058    7.3766    0.0000 C   0  0
   19.8876    6.9631    0.0000 O   0  0
   19.1697    7.3766    0.0000 C   0  0
   19.1697    8.2065    0.0000 O   0  0
   20.9088    6.2451    0.0000 O   0  0
   20.1907    5.8301    0.0000 C   0  0
   20.1907    5.0000    0.0000 O   0  0
   19.4728    6.2451    0.0000 C   0  0
   18.4517    6.9631    0.0000 C   0  0
   22.0420    8.2058    0.0000 O   0  0
   22.6282    8.7921    0.0000 C   0  0
   22.6282    9.6213    0.0000 C   0  0
   23.3463    8.3774    0.0000 O   0  0
   18.7493    5.8301    0.0000 C   0  0
   18.0256    6.2451    0.0000 C   0  0
   17.3020    5.8301    0.0000 C   0  0
   16.5783    6.2451    0.0000 C   0  0
   15.8547    5.8301    0.0000 C   0  0
   15.1310    6.2451    0.0000 C   0  0
   14.4074    5.8301    0.0000 C   0  0
   13.6838    6.2451    0.0000 C   0  0
   12.9601    5.8301    0.0000 C   0  0
   12.2365    6.2451    0.0000 C   0  0
   11.5128    5.8301    0.0000 C   0  0
   10.7892    5.8301    0.0000 C   0  0
   10.0655    6.2451    0.0000 C   0  0
    9.3419    5.8301    0.0000 C   0  0
    8.6182    6.2451    0.0000 C   0  0
    7.8946    5.8301    0.0000 C   0  0
    7.1709    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7236    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.7281    7.3766    0.0000 C   0  0
   17.0045    6.9631    0.0000 C   0  0
   16.2808    7.3766    0.0000 C   0  0
   15.5572    6.9631    0.0000 C   0  0
   14.8335    7.3766    0.0000 C   0  0
   14.1099    6.9631    0.0000 C   0  0
   13.3863    7.3766    0.0000 C   0  0
   12.6626    7.3766    0.0000 C   0  0
   11.9390    6.9631    0.0000 C   0  0
   11.2153    7.3766    0.0000 C   0  0
   10.4917    7.3766    0.0000 C   0  0
    9.7680    6.9631    0.0000 C   0  0
    9.0444    7.3766    0.0000 C   0  0
    8.3207    6.9631    0.0000 C   0  0
    7.5971    7.3766    0.0000 C   0  0
   21.9052   10.0359    0.0000 C   0  0
   21.1815    9.6214    0.0000 C   0  0
   20.4579   10.0359    0.0000 C   0  0
   19.7342    9.6214    0.0000 C   0  0
   19.0106   10.0359    0.0000 C   0  0
   18.2869    9.6214    0.0000 C   0  0
   17.5633   10.0359    0.0000 C   0  0
   16.8397    9.6214    0.0000 C   0  0
   16.1160   10.0359    0.0000 C   0  0
   15.3924    9.6214    0.0000 C   0  0
   14.6687   10.0359    0.0000 C   0  0
   13.9451   10.0359    0.0000 C   0  0
   13.2214    9.6214    0.0000 C   0  0
   12.4978   10.0359    0.0000 C   0  0
   11.7741   10.0359    0.0000 C   0  0
   11.0505    9.6214    0.0000 C   0  0
   10.3268   10.0359    0.0000 C   0  0
    9.6032    9.6214    0.0000 C   0  0
    8.8795   10.0359    0.0000 C   0  0
    8.1559    9.6214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011869

> <Synonyms>
LMGL03011869

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011869

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
24551

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9440    7.3629    0.0000 C   0  0
   21.2299    6.9518    0.0000 C   0  0  1  0  0  0
   20.5161    7.3629    0.0000 C   0  0
   19.8020    6.9518    0.0000 O   0  0
   19.0883    7.3629    0.0000 C   0  0
   19.0883    8.1880    0.0000 O   0  0
   20.8173    6.2379    0.0000 O   0  0
   20.1034    5.8253    0.0000 C   0  0
   20.1034    5.0000    0.0000 O   0  0
   19.3896    6.2379    0.0000 C   0  0
   18.3744    6.9518    0.0000 C   0  0
   21.9440    8.1873    0.0000 O   0  0
   22.5269    8.7703    0.0000 C   0  0
   22.5269    9.5947    0.0000 C   0  0
   23.2409    8.3580    0.0000 O   0  0
   18.6703    5.8253    0.0000 C   0  0
   17.9508    6.2379    0.0000 C   0  0
   17.2313    5.8253    0.0000 C   0  0
   16.5118    6.2379    0.0000 C   0  0
   15.7923    5.8253    0.0000 C   0  0
   15.0728    6.2379    0.0000 C   0  0
   14.3533    5.8253    0.0000 C   0  0
   13.6338    6.2379    0.0000 C   0  0
   12.9144    5.8253    0.0000 C   0  0
   12.1949    6.2379    0.0000 C   0  0
   11.4754    5.8253    0.0000 C   0  0
   10.7559    6.2379    0.0000 C   0  0
   10.0364    5.8253    0.0000 C   0  0
    9.3169    6.2379    0.0000 C   0  0
    8.5974    5.8253    0.0000 C   0  0
    7.8779    6.2379    0.0000 C   0  0
    7.1585    5.8253    0.0000 C   0  0
    6.4390    6.2379    0.0000 C   0  0
    5.7195    5.8253    0.0000 C   0  0
    5.0000    6.2379    0.0000 C   0  0
   17.6550    7.3629    0.0000 C   0  0
   16.9355    6.9518    0.0000 C   0  0
   16.2160    7.3629    0.0000 C   0  0
   15.4965    6.9518    0.0000 C   0  0
   14.7770    7.3629    0.0000 C   0  0
   14.0575    6.9518    0.0000 C   0  0
   13.3381    7.3629    0.0000 C   0  0
   12.6186    6.9518    0.0000 C   0  0
   11.8991    7.3629    0.0000 C   0  0
   11.1796    6.9518    0.0000 C   0  0
   10.4601    7.3629    0.0000 C   0  0
    9.7406    6.9518    0.0000 C   0  0
    9.0211    7.3629    0.0000 C   0  0
    8.3016    6.9518    0.0000 C   0  0
    7.5822    7.3629    0.0000 C   0  0
    6.8627    6.9518    0.0000 C   0  0
   21.8080   10.0069    0.0000 C   0  0
   21.0885    9.5948    0.0000 C   0  0
   20.3690   10.0069    0.0000 C   0  0
   19.6496    9.5948    0.0000 C   0  0
   18.9301   10.0069    0.0000 C   0  0
   18.2106    9.5948    0.0000 C   0  0
   17.4911   10.0069    0.0000 C   0  0
   16.7716    9.5948    0.0000 C   0  0
   16.0521   10.0069    0.0000 C   0  0
   15.3326    9.5948    0.0000 C   0  0
   14.6131   10.0069    0.0000 C   0  0
   13.8937   10.0069    0.0000 C   0  0
   13.1742    9.5948    0.0000 C   0  0
   12.4547   10.0069    0.0000 C   0  0
   11.7352   10.0069    0.0000 C   0  0
   11.0157    9.5948    0.0000 C   0  0
   10.2962   10.0069    0.0000 C   0  0
    9.5767    9.5948    0.0000 C   0  0
    8.8573   10.0069    0.0000 C   0  0
    8.1378    9.5948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011870

> <Synonyms>
LMGL03011870

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011870

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24552

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2565    7.3676    0.0000 C   0  0
   20.5410    6.9557    0.0000 C   0  0  1  0  0  0
   19.8258    7.3676    0.0000 C   0  0
   19.1103    6.9557    0.0000 O   0  0
   18.3951    7.3676    0.0000 C   0  0
   18.3951    8.1943    0.0000 O   0  0
   20.1276    6.2404    0.0000 O   0  0
   19.4123    5.8269    0.0000 C   0  0
   19.4123    5.0000    0.0000 O   0  0
   18.6971    6.2404    0.0000 C   0  0
   17.6798    6.9557    0.0000 C   0  0
   21.2565    8.1936    0.0000 O   0  0
   21.8405    8.7777    0.0000 C   0  0
   21.8405    9.6038    0.0000 C   0  0
   22.5559    8.3646    0.0000 O   0  0
   17.9763    5.8269    0.0000 C   0  0
   17.2554    6.2404    0.0000 C   0  0
   16.5345    5.8269    0.0000 C   0  0
   15.8136    6.2404    0.0000 C   0  0
   15.0927    5.8269    0.0000 C   0  0
   14.3718    6.2404    0.0000 C   0  0
   13.6509    5.8269    0.0000 C   0  0
   12.9300    6.2404    0.0000 C   0  0
   12.2090    5.8269    0.0000 C   0  0
   11.4881    6.2404    0.0000 C   0  0
   10.7672    5.8269    0.0000 C   0  0
   10.0463    6.2404    0.0000 C   0  0
    9.3254    5.8269    0.0000 C   0  0
    8.6045    6.2404    0.0000 C   0  0
    7.8836    5.8269    0.0000 C   0  0
    7.1627    6.2404    0.0000 C   0  0
    6.4418    5.8269    0.0000 C   0  0
    5.7209    6.2404    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   16.9590    7.3676    0.0000 C   0  0
   16.2381    6.9557    0.0000 C   0  0
   15.5172    7.3676    0.0000 C   0  0
   14.7963    6.9557    0.0000 C   0  0
   14.0754    7.3676    0.0000 C   0  0
   13.3545    6.9557    0.0000 C   0  0
   12.6336    7.3676    0.0000 C   0  0
   11.9127    7.3676    0.0000 C   0  0
   11.1918    6.9557    0.0000 C   0  0
   10.4709    7.3676    0.0000 C   0  0
    9.7500    6.9557    0.0000 C   0  0
    9.0291    7.3676    0.0000 C   0  0
    8.3082    6.9557    0.0000 C   0  0
    7.5872    7.3676    0.0000 C   0  0
    6.8663    6.9557    0.0000 C   0  0
    6.1454    7.3676    0.0000 C   0  0
   21.1202   10.0168    0.0000 C   0  0
   20.3993    9.6039    0.0000 C   0  0
   19.6784   10.0168    0.0000 C   0  0
   18.9575    9.6039    0.0000 C   0  0
   18.2366   10.0168    0.0000 C   0  0
   17.5157    9.6039    0.0000 C   0  0
   16.7948   10.0168    0.0000 C   0  0
   16.0739    9.6039    0.0000 C   0  0
   15.3530   10.0168    0.0000 C   0  0
   14.6321    9.6039    0.0000 C   0  0
   13.9112   10.0168    0.0000 C   0  0
   13.1903   10.0168    0.0000 C   0  0
   12.4694    9.6039    0.0000 C   0  0
   11.7485   10.0168    0.0000 C   0  0
   11.0276   10.0168    0.0000 C   0  0
   10.3067    9.6039    0.0000 C   0  0
    9.5858   10.0168    0.0000 C   0  0
    8.8649    9.6039    0.0000 C   0  0
    8.1439   10.0168    0.0000 C   0  0
    7.4230    9.6039    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011871

> <Synonyms>
LMGL03011871

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011871

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24553

> <Molecular_Formula>
C64H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7195    7.3956    0.0000 C   0  0
   19.9956    6.9788    0.0000 C   0  0  1  0  0  0
   19.2719    7.3956    0.0000 C   0  0
   18.5479    6.9788    0.0000 O   0  0
   17.8243    7.3956    0.0000 C   0  0
   17.8243    8.2321    0.0000 O   0  0
   19.5772    6.2550    0.0000 O   0  0
   18.8535    5.8367    0.0000 C   0  0
   18.8535    5.0000    0.0000 O   0  0
   18.1298    6.2550    0.0000 C   0  0
   17.1005    6.9788    0.0000 C   0  0
   20.7195    8.2314    0.0000 O   0  0
   21.3105    8.8225    0.0000 C   0  0
   21.3105    9.6583    0.0000 C   0  0
   22.0343    8.4045    0.0000 O   0  0
   17.4005    5.8367    0.0000 C   0  0
   16.6710    6.2550    0.0000 C   0  0
   15.9416    5.8367    0.0000 C   0  0
   15.2122    5.8367    0.0000 C   0  0
   14.4827    6.2550    0.0000 C   0  0
   13.7533    5.8367    0.0000 C   0  0
   13.0238    5.8367    0.0000 C   0  0
   12.2944    6.2550    0.0000 C   0  0
   11.5650    5.8367    0.0000 C   0  0
   10.8355    5.8367    0.0000 C   0  0
   10.1061    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9178    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   16.3712    7.3956    0.0000 C   0  0
   15.6417    6.9788    0.0000 C   0  0
   14.9123    7.3956    0.0000 C   0  0
   14.1828    6.9788    0.0000 C   0  0
   13.4534    7.3956    0.0000 C   0  0
   12.7240    6.9788    0.0000 C   0  0
   11.9945    7.3956    0.0000 C   0  0
   11.2651    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8062    7.3956    0.0000 C   0  0
    9.0768    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6179    7.3956    0.0000 C   0  0
    6.8884    6.9788    0.0000 C   0  0
    6.1590    7.3956    0.0000 C   0  0
    5.4296    6.9788    0.0000 C   0  0
   20.5816   10.0762    0.0000 C   0  0
   19.8522    9.6584    0.0000 C   0  0
   19.1228   10.0762    0.0000 C   0  0
   18.3933    9.6584    0.0000 C   0  0
   17.6639   10.0762    0.0000 C   0  0
   16.9344    9.6584    0.0000 C   0  0
   16.2050   10.0762    0.0000 C   0  0
   15.4756    9.6584    0.0000 C   0  0
   14.7461   10.0762    0.0000 C   0  0
   14.0167    9.6584    0.0000 C   0  0
   13.2872   10.0762    0.0000 C   0  0
   12.5578   10.0762    0.0000 C   0  0
   11.8284    9.6584    0.0000 C   0  0
   11.0989   10.0762    0.0000 C   0  0
   10.3695   10.0762    0.0000 C   0  0
    9.6400    9.6584    0.0000 C   0  0
    8.9106   10.0762    0.0000 C   0  0
    8.1812    9.6584    0.0000 C   0  0
    7.4517   10.0762    0.0000 C   0  0
    6.7223    9.6584    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011872

> <Synonyms>
LMGL03011872

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011872

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24554

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7193    7.3956    0.0000 C   0  0
   19.9954    6.9788    0.0000 C   0  0  1  0  0  0
   19.2717    7.3956    0.0000 C   0  0
   18.5477    6.9788    0.0000 O   0  0
   17.8241    7.3956    0.0000 C   0  0
   17.8241    8.2321    0.0000 O   0  0
   19.5771    6.2550    0.0000 O   0  0
   18.8533    5.8367    0.0000 C   0  0
   18.8533    5.0000    0.0000 O   0  0
   18.1296    6.2550    0.0000 C   0  0
   17.1003    6.9788    0.0000 C   0  0
   20.7193    8.2314    0.0000 O   0  0
   21.3103    8.8224    0.0000 C   0  0
   21.3103    9.6582    0.0000 C   0  0
   22.0341    8.4044    0.0000 O   0  0
   17.4003    5.8367    0.0000 C   0  0
   16.6709    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2120    5.8367    0.0000 C   0  0
   14.4826    6.2550    0.0000 C   0  0
   13.7532    5.8367    0.0000 C   0  0
   13.0237    5.8367    0.0000 C   0  0
   12.2943    6.2550    0.0000 C   0  0
   11.5649    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   16.3710    7.3956    0.0000 C   0  0
   15.6416    6.9788    0.0000 C   0  0
   14.9121    7.3956    0.0000 C   0  0
   14.1827    6.9788    0.0000 C   0  0
   13.4533    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9944    7.3956    0.0000 C   0  0
   11.2650    7.3956    0.0000 C   0  0
   10.5356    6.9788    0.0000 C   0  0
    9.8061    7.3956    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
    7.6178    7.3956    0.0000 C   0  0
    6.8884    7.3956    0.0000 C   0  0
    6.1590    6.9788    0.0000 C   0  0
    5.4296    7.3956    0.0000 C   0  0
   20.5814   10.0761    0.0000 C   0  0
   19.8520    9.6583    0.0000 C   0  0
   19.1226   10.0761    0.0000 C   0  0
   18.3931    9.6583    0.0000 C   0  0
   17.6637   10.0761    0.0000 C   0  0
   16.9343    9.6583    0.0000 C   0  0
   16.2049   10.0761    0.0000 C   0  0
   15.4754    9.6583    0.0000 C   0  0
   14.7460   10.0761    0.0000 C   0  0
   14.0166    9.6583    0.0000 C   0  0
   13.2871   10.0761    0.0000 C   0  0
   12.5577   10.0761    0.0000 C   0  0
   11.8283    9.6583    0.0000 C   0  0
   11.0988   10.0761    0.0000 C   0  0
   10.3694   10.0761    0.0000 C   0  0
    9.6400    9.6583    0.0000 C   0  0
    8.9106   10.0761    0.0000 C   0  0
    8.1811    9.6583    0.0000 C   0  0
    7.4517   10.0761    0.0000 C   0  0
    6.7223    9.6583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011873

> <Synonyms>
LMGL03011873

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011873

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24555

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8930    7.3767    0.0000 C   0  0
   20.1747    6.9632    0.0000 C   0  0  1  0  0  0
   19.4568    7.3767    0.0000 C   0  0
   18.7385    6.9632    0.0000 O   0  0
   18.0206    7.3767    0.0000 C   0  0
   18.0206    8.2066    0.0000 O   0  0
   19.7597    6.2451    0.0000 O   0  0
   19.0417    5.8301    0.0000 C   0  0
   19.0417    5.0000    0.0000 O   0  0
   18.3237    6.2451    0.0000 C   0  0
   17.3025    6.9632    0.0000 C   0  0
   20.8930    8.2059    0.0000 O   0  0
   21.4793    8.7923    0.0000 C   0  0
   21.4793    9.6215    0.0000 C   0  0
   22.1974    8.3776    0.0000 O   0  0
   17.6001    5.8301    0.0000 C   0  0
   16.8765    6.2451    0.0000 C   0  0
   16.1528    5.8301    0.0000 C   0  0
   15.4291    6.2451    0.0000 C   0  0
   14.7054    5.8301    0.0000 C   0  0
   13.9817    6.2451    0.0000 C   0  0
   13.2580    6.2451    0.0000 C   0  0
   12.5344    5.8301    0.0000 C   0  0
   11.8107    6.2451    0.0000 C   0  0
   11.0870    6.2451    0.0000 C   0  0
   10.3633    5.8301    0.0000 C   0  0
    9.6396    6.2451    0.0000 C   0  0
    8.9159    6.2451    0.0000 C   0  0
    8.1922    5.8301    0.0000 C   0  0
    7.4686    6.2451    0.0000 C   0  0
    6.7449    5.8301    0.0000 C   0  0
    6.0212    6.2451    0.0000 C   0  0
    5.2975    5.8301    0.0000 C   0  0
   16.5789    7.3767    0.0000 C   0  0
   15.8553    6.9632    0.0000 C   0  0
   15.1316    7.3767    0.0000 C   0  0
   14.4079    6.9632    0.0000 C   0  0
   13.6842    7.3767    0.0000 C   0  0
   12.9605    6.9632    0.0000 C   0  0
   12.2368    7.3767    0.0000 C   0  0
   11.5132    6.9632    0.0000 C   0  0
   10.7895    7.3767    0.0000 C   0  0
   10.0658    6.9632    0.0000 C   0  0
    9.3421    7.3767    0.0000 C   0  0
    8.6184    6.9632    0.0000 C   0  0
    7.8947    7.3767    0.0000 C   0  0
    7.1711    6.9632    0.0000 C   0  0
    6.4474    7.3767    0.0000 C   0  0
    5.7237    6.9632    0.0000 C   0  0
    5.0000    7.3767    0.0000 C   0  0
   20.7562   10.0361    0.0000 C   0  0
   20.0325    9.6216    0.0000 C   0  0
   19.3088   10.0361    0.0000 C   0  0
   18.5851    9.6216    0.0000 C   0  0
   17.8615   10.0361    0.0000 C   0  0
   17.1378    9.6216    0.0000 C   0  0
   16.4141   10.0361    0.0000 C   0  0
   15.6904    9.6216    0.0000 C   0  0
   14.9667   10.0361    0.0000 C   0  0
   14.2430    9.6216    0.0000 C   0  0
   13.5194   10.0361    0.0000 C   0  0
   12.7957   10.0361    0.0000 C   0  0
   12.0720    9.6216    0.0000 C   0  0
   11.3483   10.0361    0.0000 C   0  0
   10.6246   10.0361    0.0000 C   0  0
    9.9009    9.6216    0.0000 C   0  0
    9.1773   10.0361    0.0000 C   0  0
    8.4536    9.6216    0.0000 C   0  0
    7.7299   10.0361    0.0000 C   0  0
    7.0062    9.6216    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011874

> <Synonyms>
LMGL03011874

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011874

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24556

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5830    7.3719    0.0000 C   0  0
   20.8662    6.9592    0.0000 C   0  0  1  0  0  0
   20.1497    7.3719    0.0000 C   0  0
   19.4329    6.9592    0.0000 O   0  0
   18.7164    7.3719    0.0000 C   0  0
   18.7164    8.2001    0.0000 O   0  0
   20.4520    6.2426    0.0000 O   0  0
   19.7354    5.8284    0.0000 C   0  0
   19.7354    5.0000    0.0000 O   0  0
   19.0189    6.2426    0.0000 C   0  0
   17.9998    6.9592    0.0000 C   0  0
   21.5830    8.1994    0.0000 O   0  0
   22.1681    8.7846    0.0000 C   0  0
   22.1681    9.6122    0.0000 C   0  0
   22.8848    8.3707    0.0000 O   0  0
   18.2968    5.8284    0.0000 C   0  0
   17.5746    6.2426    0.0000 C   0  0
   16.8524    5.8284    0.0000 C   0  0
   16.1301    6.2426    0.0000 C   0  0
   15.4079    5.8284    0.0000 C   0  0
   14.6857    6.2426    0.0000 C   0  0
   13.9635    5.8284    0.0000 C   0  0
   13.2413    6.2426    0.0000 C   0  0
   12.5191    5.8284    0.0000 C   0  0
   11.7969    5.8284    0.0000 C   0  0
   11.0746    6.2426    0.0000 C   0  0
   10.3524    5.8284    0.0000 C   0  0
    9.6302    5.8284    0.0000 C   0  0
    8.9080    6.2426    0.0000 C   0  0
    8.1858    5.8284    0.0000 C   0  0
    7.4636    6.2426    0.0000 C   0  0
    6.7413    5.8284    0.0000 C   0  0
    6.0191    6.2426    0.0000 C   0  0
   17.2777    7.3719    0.0000 C   0  0
   16.5555    6.9592    0.0000 C   0  0
   15.8332    7.3719    0.0000 C   0  0
   15.1110    6.9592    0.0000 C   0  0
   14.3888    7.3719    0.0000 C   0  0
   13.6666    6.9592    0.0000 C   0  0
   12.9444    7.3719    0.0000 C   0  0
   12.2222    6.9592    0.0000 C   0  0
   11.4999    7.3719    0.0000 C   0  0
   10.7777    6.9592    0.0000 C   0  0
   10.0555    7.3719    0.0000 C   0  0
    9.3333    6.9592    0.0000 C   0  0
    8.6111    7.3719    0.0000 C   0  0
    7.8889    6.9592    0.0000 C   0  0
    7.1666    7.3719    0.0000 C   0  0
    6.4444    6.9592    0.0000 C   0  0
    5.7222    7.3719    0.0000 C   0  0
    5.0000    6.9592    0.0000 C   0  0
   21.4465   10.0259    0.0000 C   0  0
   20.7242    9.6123    0.0000 C   0  0
   20.0020   10.0259    0.0000 C   0  0
   19.2798    9.6123    0.0000 C   0  0
   18.5576   10.0259    0.0000 C   0  0
   17.8354    9.6123    0.0000 C   0  0
   17.1132   10.0259    0.0000 C   0  0
   16.3909    9.6123    0.0000 C   0  0
   15.6687   10.0259    0.0000 C   0  0
   14.9465    9.6123    0.0000 C   0  0
   14.2243   10.0259    0.0000 C   0  0
   13.5021   10.0259    0.0000 C   0  0
   12.7799    9.6123    0.0000 C   0  0
   12.0577   10.0259    0.0000 C   0  0
   11.3354   10.0259    0.0000 C   0  0
   10.6132    9.6123    0.0000 C   0  0
    9.8910   10.0259    0.0000 C   0  0
    9.1688    9.6123    0.0000 C   0  0
    8.4466   10.0259    0.0000 C   0  0
    7.7244    9.6123    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011875

> <Synonyms>
LMGL03011875

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011875

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24557

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5828    7.3718    0.0000 C   0  0
   20.8660    6.9592    0.0000 C   0  0  1  0  0  0
   20.1495    7.3718    0.0000 C   0  0
   19.4327    6.9592    0.0000 O   0  0
   18.7162    7.3718    0.0000 C   0  0
   18.7162    8.2001    0.0000 O   0  0
   20.4518    6.2426    0.0000 O   0  0
   19.7352    5.8284    0.0000 C   0  0
   19.7352    5.0000    0.0000 O   0  0
   19.0187    6.2426    0.0000 C   0  0
   17.9996    6.9592    0.0000 C   0  0
   21.5828    8.1994    0.0000 O   0  0
   22.1679    8.7846    0.0000 C   0  0
   22.1679    9.6121    0.0000 C   0  0
   22.8845    8.3707    0.0000 O   0  0
   18.2966    5.8284    0.0000 C   0  0
   17.5744    6.2426    0.0000 C   0  0
   16.8522    5.8284    0.0000 C   0  0
   16.1300    6.2426    0.0000 C   0  0
   15.4078    5.8284    0.0000 C   0  0
   14.6856    6.2426    0.0000 C   0  0
   13.9634    5.8284    0.0000 C   0  0
   13.2412    6.2426    0.0000 C   0  0
   12.5190    5.8284    0.0000 C   0  0
   11.7968    5.8284    0.0000 C   0  0
   11.0746    6.2426    0.0000 C   0  0
   10.3524    5.8284    0.0000 C   0  0
    9.6301    6.2426    0.0000 C   0  0
    8.9079    5.8284    0.0000 C   0  0
    8.1857    6.2426    0.0000 C   0  0
    7.4635    5.8284    0.0000 C   0  0
    6.7413    6.2426    0.0000 C   0  0
    6.0191    5.8284    0.0000 C   0  0
   17.2775    7.3718    0.0000 C   0  0
   16.5553    6.9592    0.0000 C   0  0
   15.8331    7.3718    0.0000 C   0  0
   15.1109    6.9592    0.0000 C   0  0
   14.3887    7.3718    0.0000 C   0  0
   13.6665    6.9592    0.0000 C   0  0
   12.9443    7.3718    0.0000 C   0  0
   12.2221    6.9592    0.0000 C   0  0
   11.4999    7.3718    0.0000 C   0  0
   10.7777    7.3718    0.0000 C   0  0
   10.0554    6.9592    0.0000 C   0  0
    9.3332    7.3718    0.0000 C   0  0
    8.6110    6.9592    0.0000 C   0  0
    7.8888    7.3718    0.0000 C   0  0
    7.1666    6.9592    0.0000 C   0  0
    6.4444    7.3718    0.0000 C   0  0
    5.7222    6.9592    0.0000 C   0  0
    5.0000    7.3718    0.0000 C   0  0
   21.4463   10.0259    0.0000 C   0  0
   20.7240    9.6122    0.0000 C   0  0
   20.0018   10.0259    0.0000 C   0  0
   19.2796    9.6122    0.0000 C   0  0
   18.5574   10.0259    0.0000 C   0  0
   17.8352    9.6122    0.0000 C   0  0
   17.1130   10.0259    0.0000 C   0  0
   16.3908    9.6122    0.0000 C   0  0
   15.6686   10.0259    0.0000 C   0  0
   14.9464    9.6122    0.0000 C   0  0
   14.2242   10.0259    0.0000 C   0  0
   13.5020   10.0259    0.0000 C   0  0
   12.7798    9.6122    0.0000 C   0  0
   12.0576   10.0259    0.0000 C   0  0
   11.3354   10.0259    0.0000 C   0  0
   10.6132    9.6122    0.0000 C   0  0
    9.8909   10.0259    0.0000 C   0  0
    9.1687    9.6122    0.0000 C   0  0
    8.4465   10.0259    0.0000 C   0  0
    7.7243    9.6122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011876

> <Synonyms>
LMGL03011876

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011876

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24558

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1447    7.3909    0.0000 C   0  0
   21.4221    6.9749    0.0000 C   0  0  1  0  0  0
   20.6999    7.3909    0.0000 C   0  0
   19.9774    6.9749    0.0000 O   0  0
   19.2551    7.3909    0.0000 C   0  0
   19.2551    8.2258    0.0000 O   0  0
   21.0047    6.2526    0.0000 O   0  0
   20.2823    5.8351    0.0000 C   0  0
   20.2823    5.0000    0.0000 O   0  0
   19.5601    6.2526    0.0000 C   0  0
   18.5328    6.9749    0.0000 C   0  0
   22.1447    8.2251    0.0000 O   0  0
   22.7345    8.8150    0.0000 C   0  0
   22.7345    9.6491    0.0000 C   0  0
   23.4569    8.3978    0.0000 O   0  0
   18.8322    5.8351    0.0000 C   0  0
   18.1041    6.2526    0.0000 C   0  0
   17.3761    5.8351    0.0000 C   0  0
   16.6481    6.2526    0.0000 C   0  0
   15.9201    5.8351    0.0000 C   0  0
   15.1921    5.8351    0.0000 C   0  0
   14.4641    6.2526    0.0000 C   0  0
   13.7361    5.8351    0.0000 C   0  0
   13.0081    5.8351    0.0000 C   0  0
   12.2801    6.2526    0.0000 C   0  0
   11.5521    5.8351    0.0000 C   0  0
   10.8241    5.8351    0.0000 C   0  0
   10.0961    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   17.8049    7.3909    0.0000 C   0  0
   17.0768    6.9749    0.0000 C   0  0
   16.3488    7.3909    0.0000 C   0  0
   15.6208    6.9749    0.0000 C   0  0
   14.8928    7.3909    0.0000 C   0  0
   14.1648    6.9749    0.0000 C   0  0
   13.4368    7.3909    0.0000 C   0  0
   12.7088    6.9749    0.0000 C   0  0
   11.9808    7.3909    0.0000 C   0  0
   11.2528    6.9749    0.0000 C   0  0
   10.5248    7.3909    0.0000 C   0  0
    9.7968    6.9749    0.0000 C   0  0
    9.0688    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
   22.0071   10.0662    0.0000 C   0  0
   21.2791    9.6492    0.0000 C   0  0
   20.5511   10.0662    0.0000 C   0  0
   19.8231    9.6492    0.0000 C   0  0
   19.0950   10.0662    0.0000 C   0  0
   18.3670   10.0662    0.0000 C   0  0
   17.6390    9.6492    0.0000 C   0  0
   16.9110   10.0662    0.0000 C   0  0
   16.1830   10.0662    0.0000 C   0  0
   15.4550    9.6492    0.0000 C   0  0
   14.7270   10.0662    0.0000 C   0  0
   13.9990   10.0662    0.0000 C   0  0
   13.2710    9.6492    0.0000 C   0  0
   12.5430   10.0662    0.0000 C   0  0
   11.8150   10.0662    0.0000 C   0  0
   11.0870    9.6492    0.0000 C   0  0
   10.3589   10.0662    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011877

> <Synonyms>
LMGL03011877

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011877

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24559

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1110    7.3862    0.0000 C   0  0
   21.3899    6.9710    0.0000 C   0  0  1  0  0  0
   20.6691    7.3862    0.0000 C   0  0
   19.9480    6.9710    0.0000 O   0  0
   19.2271    7.3862    0.0000 C   0  0
   19.2271    8.2195    0.0000 O   0  0
   20.9732    6.2501    0.0000 O   0  0
   20.2523    5.8334    0.0000 C   0  0
   20.2523    5.0000    0.0000 O   0  0
   19.5315    6.2501    0.0000 C   0  0
   18.5062    6.9710    0.0000 C   0  0
   22.1110    8.2187    0.0000 O   0  0
   22.6997    8.8075    0.0000 C   0  0
   22.6997    9.6400    0.0000 C   0  0
   23.4207    8.3911    0.0000 O   0  0
   18.8050    5.8334    0.0000 C   0  0
   18.0784    6.2501    0.0000 C   0  0
   17.3518    5.8334    0.0000 C   0  0
   16.6253    6.2501    0.0000 C   0  0
   15.8987    5.8334    0.0000 C   0  0
   15.1721    6.2501    0.0000 C   0  0
   14.4455    5.8334    0.0000 C   0  0
   13.7189    6.2501    0.0000 C   0  0
   12.9924    5.8334    0.0000 C   0  0
   12.2658    6.2501    0.0000 C   0  0
   11.5392    5.8334    0.0000 C   0  0
   10.8126    5.8334    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8334    0.0000 C   0  0
    8.6329    5.8334    0.0000 C   0  0
    7.9063    6.2501    0.0000 C   0  0
    7.1797    5.8334    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8334    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   17.7797    7.3862    0.0000 C   0  0
   17.0531    6.9710    0.0000 C   0  0
   16.3266    7.3862    0.0000 C   0  0
   15.6000    6.9710    0.0000 C   0  0
   14.8734    7.3862    0.0000 C   0  0
   14.1468    6.9710    0.0000 C   0  0
   13.4202    7.3862    0.0000 C   0  0
   12.6937    7.3862    0.0000 C   0  0
   11.9671    6.9710    0.0000 C   0  0
   11.2405    7.3862    0.0000 C   0  0
   10.5139    6.9710    0.0000 C   0  0
    9.7873    7.3862    0.0000 C   0  0
    9.0608    6.9710    0.0000 C   0  0
    8.3342    7.3862    0.0000 C   0  0
   21.9737   10.0563    0.0000 C   0  0
   21.2471    9.6401    0.0000 C   0  0
   20.5205   10.0563    0.0000 C   0  0
   19.7940    9.6401    0.0000 C   0  0
   19.0674   10.0563    0.0000 C   0  0
   18.3408   10.0563    0.0000 C   0  0
   17.6142    9.6401    0.0000 C   0  0
   16.8876   10.0563    0.0000 C   0  0
   16.1611   10.0563    0.0000 C   0  0
   15.4345    9.6401    0.0000 C   0  0
   14.7079   10.0563    0.0000 C   0  0
   13.9813   10.0563    0.0000 C   0  0
   13.2547    9.6401    0.0000 C   0  0
   12.5282   10.0563    0.0000 C   0  0
   11.8016   10.0563    0.0000 C   0  0
   11.0750    9.6401    0.0000 C   0  0
   10.3484   10.0563    0.0000 C   0  0
    9.6219    9.6401    0.0000 C   0  0
    8.8953   10.0563    0.0000 C   0  0
    8.1687    9.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011878

> <Synonyms>
LMGL03011878

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011878

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24560

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1078    7.3857    0.0000 C   0  0
   21.3868    6.9707    0.0000 C   0  0  1  0  0  0
   20.6661    7.3857    0.0000 C   0  0
   19.9451    6.9707    0.0000 O   0  0
   19.2244    7.3857    0.0000 C   0  0
   19.2244    8.2188    0.0000 O   0  0
   20.9702    6.2499    0.0000 O   0  0
   20.2494    5.8333    0.0000 C   0  0
   20.2494    5.0000    0.0000 O   0  0
   19.5287    6.2499    0.0000 C   0  0
   18.5036    6.9707    0.0000 C   0  0
   22.1078    8.2181    0.0000 O   0  0
   22.6963    8.8067    0.0000 C   0  0
   22.6963    9.6391    0.0000 C   0  0
   23.4172    8.3905    0.0000 O   0  0
   18.8024    5.8333    0.0000 C   0  0
   18.0759    6.2499    0.0000 C   0  0
   17.3495    5.8333    0.0000 C   0  0
   16.6230    6.2499    0.0000 C   0  0
   15.8966    5.8333    0.0000 C   0  0
   15.1702    6.2499    0.0000 C   0  0
   14.4437    5.8333    0.0000 C   0  0
   13.7173    6.2499    0.0000 C   0  0
   12.9908    6.2499    0.0000 C   0  0
   12.2644    5.8333    0.0000 C   0  0
   11.5380    6.2499    0.0000 C   0  0
   10.8115    6.2499    0.0000 C   0  0
   10.0851    5.8333    0.0000 C   0  0
    9.3586    6.2499    0.0000 C   0  0
    8.6322    6.2499    0.0000 C   0  0
    7.9058    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.7773    7.3857    0.0000 C   0  0
   17.0508    6.9707    0.0000 C   0  0
   16.3244    7.3857    0.0000 C   0  0
   15.5979    6.9707    0.0000 C   0  0
   14.8715    7.3857    0.0000 C   0  0
   14.1451    6.9707    0.0000 C   0  0
   13.4186    7.3857    0.0000 C   0  0
   12.6922    6.9707    0.0000 C   0  0
   11.9658    7.3857    0.0000 C   0  0
   11.2393    6.9707    0.0000 C   0  0
   10.5129    7.3857    0.0000 C   0  0
    9.7864    6.9707    0.0000 C   0  0
    9.0600    7.3857    0.0000 C   0  0
    8.3336    6.9707    0.0000 C   0  0
    7.6071    7.3857    0.0000 C   0  0
   21.9704   10.0553    0.0000 C   0  0
   21.2440    9.6392    0.0000 C   0  0
   20.5176   10.0553    0.0000 C   0  0
   19.7911    9.6392    0.0000 C   0  0
   19.0647   10.0553    0.0000 C   0  0
   18.3382   10.0553    0.0000 C   0  0
   17.6118    9.6392    0.0000 C   0  0
   16.8854   10.0553    0.0000 C   0  0
   16.1589   10.0553    0.0000 C   0  0
   15.4325    9.6392    0.0000 C   0  0
   14.7060   10.0553    0.0000 C   0  0
   13.9796   10.0553    0.0000 C   0  0
   13.2532    9.6392    0.0000 C   0  0
   12.5267   10.0553    0.0000 C   0  0
   11.8003   10.0553    0.0000 C   0  0
   11.0738    9.6392    0.0000 C   0  0
   10.3474   10.0553    0.0000 C   0  0
    9.6210    9.6392    0.0000 C   0  0
    8.8945   10.0553    0.0000 C   0  0
    8.1681    9.6392    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011879

> <Synonyms>
LMGL03011879

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011879

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24561

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0747    7.3811    0.0000 C   0  0
   21.3551    6.9669    0.0000 C   0  0  1  0  0  0
   20.6358    7.3811    0.0000 C   0  0
   19.9162    6.9669    0.0000 O   0  0
   19.1969    7.3811    0.0000 C   0  0
   19.1969    8.2126    0.0000 O   0  0
   20.9393    6.2475    0.0000 O   0  0
   20.2199    5.8317    0.0000 C   0  0
   20.2199    5.0000    0.0000 O   0  0
   19.5006    6.2475    0.0000 C   0  0
   18.4775    6.9669    0.0000 C   0  0
   22.0747    8.2119    0.0000 O   0  0
   22.6621    8.7994    0.0000 C   0  0
   22.6621    9.6302    0.0000 C   0  0
   23.3816    8.3839    0.0000 O   0  0
   18.7757    5.8317    0.0000 C   0  0
   18.0507    6.2475    0.0000 C   0  0
   17.3256    5.8317    0.0000 C   0  0
   16.6006    6.2475    0.0000 C   0  0
   15.8756    5.8317    0.0000 C   0  0
   15.1505    6.2475    0.0000 C   0  0
   14.4255    5.8317    0.0000 C   0  0
   13.7004    6.2475    0.0000 C   0  0
   12.9754    5.8317    0.0000 C   0  0
   12.2504    6.2475    0.0000 C   0  0
   11.5253    5.8317    0.0000 C   0  0
   10.8003    5.8317    0.0000 C   0  0
   10.0753    6.2475    0.0000 C   0  0
    9.3502    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9001    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.7526    7.3811    0.0000 C   0  0
   17.0276    6.9669    0.0000 C   0  0
   16.3025    7.3811    0.0000 C   0  0
   15.5775    6.9669    0.0000 C   0  0
   14.8524    7.3811    0.0000 C   0  0
   14.1274    6.9669    0.0000 C   0  0
   13.4024    7.3811    0.0000 C   0  0
   12.6773    7.3811    0.0000 C   0  0
   11.9523    6.9669    0.0000 C   0  0
   11.2273    7.3811    0.0000 C   0  0
   10.5022    6.9669    0.0000 C   0  0
    9.7772    7.3811    0.0000 C   0  0
    9.0522    6.9669    0.0000 C   0  0
    8.3271    7.3811    0.0000 C   0  0
    7.6021    6.9669    0.0000 C   0  0
   21.9377   10.0456    0.0000 C   0  0
   21.2126    9.6303    0.0000 C   0  0
   20.4876   10.0456    0.0000 C   0  0
   19.7626    9.6303    0.0000 C   0  0
   19.0375   10.0456    0.0000 C   0  0
   18.3125   10.0456    0.0000 C   0  0
   17.5875    9.6303    0.0000 C   0  0
   16.8624   10.0456    0.0000 C   0  0
   16.1374   10.0456    0.0000 C   0  0
   15.4123    9.6303    0.0000 C   0  0
   14.6873   10.0456    0.0000 C   0  0
   13.9623   10.0456    0.0000 C   0  0
   13.2372    9.6303    0.0000 C   0  0
   12.5122   10.0456    0.0000 C   0  0
   11.7872   10.0456    0.0000 C   0  0
   11.0621    9.6303    0.0000 C   0  0
   10.3371   10.0456    0.0000 C   0  0
    9.6120    9.6303    0.0000 C   0  0
    8.8870   10.0456    0.0000 C   0  0
    8.1620    9.6303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011880

> <Synonyms>
LMGL03011880

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011880

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24562

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0745    7.3811    0.0000 C   0  0
   21.3549    6.9668    0.0000 C   0  0  1  0  0  0
   20.6356    7.3811    0.0000 C   0  0
   19.9160    6.9668    0.0000 O   0  0
   19.1967    7.3811    0.0000 C   0  0
   19.1967    8.2126    0.0000 O   0  0
   20.9391    6.2475    0.0000 O   0  0
   20.2197    5.8317    0.0000 C   0  0
   20.2197    5.0000    0.0000 O   0  0
   19.5005    6.2475    0.0000 C   0  0
   18.4774    6.9668    0.0000 C   0  0
   22.0745    8.2119    0.0000 O   0  0
   22.6619    8.7993    0.0000 C   0  0
   22.6619    9.6301    0.0000 C   0  0
   23.3814    8.3839    0.0000 O   0  0
   18.7755    5.8317    0.0000 C   0  0
   18.0505    6.2475    0.0000 C   0  0
   17.3255    5.8317    0.0000 C   0  0
   16.6004    6.2475    0.0000 C   0  0
   15.8754    5.8317    0.0000 C   0  0
   15.1504    6.2475    0.0000 C   0  0
   14.4254    5.8317    0.0000 C   0  0
   13.7003    6.2475    0.0000 C   0  0
   12.9753    5.8317    0.0000 C   0  0
   12.2503    6.2475    0.0000 C   0  0
   11.5252    5.8317    0.0000 C   0  0
   10.8002    6.2475    0.0000 C   0  0
   10.0752    5.8317    0.0000 C   0  0
    9.3502    6.2475    0.0000 C   0  0
    8.6251    5.8317    0.0000 C   0  0
    7.9001    6.2475    0.0000 C   0  0
    7.1751    5.8317    0.0000 C   0  0
    6.4501    6.2475    0.0000 C   0  0
    5.7250    5.8317    0.0000 C   0  0
    5.0000    6.2475    0.0000 C   0  0
   17.7524    7.3811    0.0000 C   0  0
   17.0274    6.9668    0.0000 C   0  0
   16.3024    7.3811    0.0000 C   0  0
   15.5773    6.9668    0.0000 C   0  0
   14.8523    7.3811    0.0000 C   0  0
   14.1273    6.9668    0.0000 C   0  0
   13.4023    7.3811    0.0000 C   0  0
   12.6772    7.3811    0.0000 C   0  0
   11.9522    6.9668    0.0000 C   0  0
   11.2272    7.3811    0.0000 C   0  0
   10.5022    7.3811    0.0000 C   0  0
    9.7771    6.9668    0.0000 C   0  0
    9.0521    7.3811    0.0000 C   0  0
    8.3271    6.9668    0.0000 C   0  0
    7.6020    7.3811    0.0000 C   0  0
   21.9375   10.0455    0.0000 C   0  0
   21.2124    9.6302    0.0000 C   0  0
   20.4874   10.0455    0.0000 C   0  0
   19.7624    9.6302    0.0000 C   0  0
   19.0373   10.0455    0.0000 C   0  0
   18.3123   10.0455    0.0000 C   0  0
   17.5873    9.6302    0.0000 C   0  0
   16.8623   10.0455    0.0000 C   0  0
   16.1372   10.0455    0.0000 C   0  0
   15.4122    9.6302    0.0000 C   0  0
   14.6872   10.0455    0.0000 C   0  0
   13.9621   10.0455    0.0000 C   0  0
   13.2371    9.6302    0.0000 C   0  0
   12.5121   10.0455    0.0000 C   0  0
   11.7871   10.0455    0.0000 C   0  0
   11.0620    9.6302    0.0000 C   0  0
   10.3370   10.0455    0.0000 C   0  0
    9.6120    9.6302    0.0000 C   0  0
    8.8870   10.0455    0.0000 C   0  0
    8.1619    9.6302    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011881

> <Synonyms>
LMGL03011881

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011881

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24563

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2876    7.3721    0.0000 C   0  0
   20.5708    6.9594    0.0000 C   0  0  1  0  0  0
   19.8542    7.3721    0.0000 C   0  0
   19.1373    6.9594    0.0000 O   0  0
   18.4208    7.3721    0.0000 C   0  0
   18.4208    8.2004    0.0000 O   0  0
   20.1566    6.2427    0.0000 O   0  0
   19.4399    5.8285    0.0000 C   0  0
   19.4399    5.0000    0.0000 O   0  0
   18.7233    6.2427    0.0000 C   0  0
   17.7041    6.9594    0.0000 C   0  0
   21.2876    8.1997    0.0000 O   0  0
   21.8728    8.7850    0.0000 C   0  0
   21.8728    9.6126    0.0000 C   0  0
   22.5896    8.3711    0.0000 O   0  0
   18.0011    5.8285    0.0000 C   0  0
   17.2789    6.2427    0.0000 C   0  0
   16.5566    5.8285    0.0000 C   0  0
   15.8343    6.2427    0.0000 C   0  0
   15.1120    5.8285    0.0000 C   0  0
   14.3897    6.2427    0.0000 C   0  0
   13.6674    5.8285    0.0000 C   0  0
   12.9451    6.2427    0.0000 C   0  0
   12.2229    5.8285    0.0000 C   0  0
   11.5006    6.2427    0.0000 C   0  0
   10.7783    5.8285    0.0000 C   0  0
   10.0560    6.2427    0.0000 C   0  0
    9.3337    5.8285    0.0000 C   0  0
    8.6114    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1669    6.2427    0.0000 C   0  0
    6.4446    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   16.9819    7.3721    0.0000 C   0  0
   16.2596    6.9594    0.0000 C   0  0
   15.5373    7.3721    0.0000 C   0  0
   14.8151    6.9594    0.0000 C   0  0
   14.0928    7.3721    0.0000 C   0  0
   13.3705    6.9594    0.0000 C   0  0
   12.6482    7.3721    0.0000 C   0  0
   11.9259    6.9594    0.0000 C   0  0
   11.2036    7.3721    0.0000 C   0  0
   10.4813    6.9594    0.0000 C   0  0
    9.7591    7.3721    0.0000 C   0  0
    9.0368    6.9594    0.0000 C   0  0
    8.3145    7.3721    0.0000 C   0  0
    7.5922    6.9594    0.0000 C   0  0
    6.8699    7.3721    0.0000 C   0  0
    6.1476    6.9594    0.0000 C   0  0
   21.1511   10.0264    0.0000 C   0  0
   20.4288    9.6127    0.0000 C   0  0
   19.7065   10.0264    0.0000 C   0  0
   18.9842    9.6127    0.0000 C   0  0
   18.2620   10.0264    0.0000 C   0  0
   17.5397   10.0264    0.0000 C   0  0
   16.8174    9.6127    0.0000 C   0  0
   16.0951   10.0264    0.0000 C   0  0
   15.3728   10.0264    0.0000 C   0  0
   14.6505    9.6127    0.0000 C   0  0
   13.9282   10.0264    0.0000 C   0  0
   13.2060   10.0264    0.0000 C   0  0
   12.4837    9.6127    0.0000 C   0  0
   11.7614   10.0264    0.0000 C   0  0
   11.0391   10.0264    0.0000 C   0  0
   10.3168    9.6127    0.0000 C   0  0
    9.5945   10.0264    0.0000 C   0  0
    8.8723    9.6127    0.0000 C   0  0
    8.1500   10.0264    0.0000 C   0  0
    7.4277    9.6127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011882

> <Synonyms>
LMGL03011882

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011882

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24564

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7504    7.4003    0.0000 C   0  0
   20.0250    6.9827    0.0000 C   0  0  1  0  0  0
   19.3000    7.4003    0.0000 C   0  0
   18.5746    6.9827    0.0000 O   0  0
   17.8495    7.4003    0.0000 C   0  0
   17.8495    8.2385    0.0000 O   0  0
   19.6059    6.2575    0.0000 O   0  0
   18.8807    5.8384    0.0000 C   0  0
   18.8807    5.0000    0.0000 O   0  0
   18.1556    6.2575    0.0000 C   0  0
   17.1243    6.9827    0.0000 C   0  0
   20.7504    8.2378    0.0000 O   0  0
   21.3425    8.8300    0.0000 C   0  0
   21.3425    9.6674    0.0000 C   0  0
   22.0678    8.4111    0.0000 O   0  0
   17.4249    5.8384    0.0000 C   0  0
   16.6940    6.2575    0.0000 C   0  0
   15.9631    5.8384    0.0000 C   0  0
   15.2322    5.8384    0.0000 C   0  0
   14.5014    6.2575    0.0000 C   0  0
   13.7705    5.8384    0.0000 C   0  0
   13.0396    5.8384    0.0000 C   0  0
   12.3087    6.2575    0.0000 C   0  0
   11.5779    5.8384    0.0000 C   0  0
   10.8470    5.8384    0.0000 C   0  0
   10.1161    6.2575    0.0000 C   0  0
    9.3852    5.8384    0.0000 C   0  0
    8.6544    5.8384    0.0000 C   0  0
    7.9235    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3935    7.4003    0.0000 C   0  0
   15.6626    6.9827    0.0000 C   0  0
   14.9318    7.4003    0.0000 C   0  0
   14.2009    6.9827    0.0000 C   0  0
   13.4700    7.4003    0.0000 C   0  0
   12.7391    6.9827    0.0000 C   0  0
   12.0083    7.4003    0.0000 C   0  0
   11.2774    7.4003    0.0000 C   0  0
   10.5465    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0848    6.9827    0.0000 C   0  0
    8.3539    7.4003    0.0000 C   0  0
    7.6230    6.9827    0.0000 C   0  0
    6.8922    7.4003    0.0000 C   0  0
    6.1613    6.9827    0.0000 C   0  0
    5.4304    7.4003    0.0000 C   0  0
   20.6123   10.0862    0.0000 C   0  0
   19.8814    9.6675    0.0000 C   0  0
   19.1505   10.0862    0.0000 C   0  0
   18.4197    9.6675    0.0000 C   0  0
   17.6888   10.0862    0.0000 C   0  0
   16.9579   10.0862    0.0000 C   0  0
   16.2270    9.6675    0.0000 C   0  0
   15.4962   10.0862    0.0000 C   0  0
   14.7653   10.0862    0.0000 C   0  0
   14.0344    9.6675    0.0000 C   0  0
   13.3035   10.0862    0.0000 C   0  0
   12.5727   10.0862    0.0000 C   0  0
   11.8418    9.6675    0.0000 C   0  0
   11.1109   10.0862    0.0000 C   0  0
   10.3800   10.0862    0.0000 C   0  0
    9.6492    9.6675    0.0000 C   0  0
    8.9183   10.0862    0.0000 C   0  0
    8.1874    9.6675    0.0000 C   0  0
    7.4565   10.0862    0.0000 C   0  0
    6.7257    9.6675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011883

> <Synonyms>
LMGL03011883

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011883

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24565

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7502    7.4003    0.0000 C   0  0
   20.0248    6.9827    0.0000 C   0  0  1  0  0  0
   19.2998    7.4003    0.0000 C   0  0
   18.5744    6.9827    0.0000 O   0  0
   17.8493    7.4003    0.0000 C   0  0
   17.8493    8.2384    0.0000 O   0  0
   19.6057    6.2575    0.0000 O   0  0
   18.8805    5.8384    0.0000 C   0  0
   18.8805    5.0000    0.0000 O   0  0
   18.1555    6.2575    0.0000 C   0  0
   17.1241    6.9827    0.0000 C   0  0
   20.7502    8.2377    0.0000 O   0  0
   21.3423    8.8299    0.0000 C   0  0
   21.3423    9.6674    0.0000 C   0  0
   22.0676    8.4111    0.0000 O   0  0
   17.4247    5.8384    0.0000 C   0  0
   16.6938    6.2575    0.0000 C   0  0
   15.9630    5.8384    0.0000 C   0  0
   15.2321    5.8384    0.0000 C   0  0
   14.5012    6.2575    0.0000 C   0  0
   13.7704    5.8384    0.0000 C   0  0
   13.0395    5.8384    0.0000 C   0  0
   12.3086    6.2575    0.0000 C   0  0
   11.5778    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3852    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9235    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8384    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   16.3934    7.4003    0.0000 C   0  0
   15.6625    6.9827    0.0000 C   0  0
   14.9316    7.4003    0.0000 C   0  0
   14.2008    6.9827    0.0000 C   0  0
   13.4699    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0082    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5464    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3539    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8921    6.9827    0.0000 C   0  0
    6.1613    7.4003    0.0000 C   0  0
    5.4304    6.9827    0.0000 C   0  0
   20.6121   10.0861    0.0000 C   0  0
   19.8812    9.6675    0.0000 C   0  0
   19.1503   10.0861    0.0000 C   0  0
   18.4195    9.6675    0.0000 C   0  0
   17.6886   10.0861    0.0000 C   0  0
   16.9577   10.0861    0.0000 C   0  0
   16.2269    9.6675    0.0000 C   0  0
   15.4960   10.0861    0.0000 C   0  0
   14.7652   10.0861    0.0000 C   0  0
   14.0343    9.6675    0.0000 C   0  0
   13.3034   10.0861    0.0000 C   0  0
   12.5726   10.0861    0.0000 C   0  0
   11.8417    9.6675    0.0000 C   0  0
   11.1108   10.0861    0.0000 C   0  0
   10.3800   10.0861    0.0000 C   0  0
    9.6491    9.6675    0.0000 C   0  0
    8.9182   10.0861    0.0000 C   0  0
    8.1874    9.6675    0.0000 C   0  0
    7.4565   10.0861    0.0000 C   0  0
    6.7257    9.6675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011884

> <Synonyms>
LMGL03011884

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011884

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24566

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7500    7.4002    0.0000 C   0  0
   20.0246    6.9826    0.0000 C   0  0  1  0  0  0
   19.2996    7.4002    0.0000 C   0  0
   18.5742    6.9826    0.0000 O   0  0
   17.8491    7.4002    0.0000 C   0  0
   17.8491    8.2384    0.0000 O   0  0
   19.6055    6.2575    0.0000 O   0  0
   18.8803    5.8384    0.0000 C   0  0
   18.8803    5.0000    0.0000 O   0  0
   18.1553    6.2575    0.0000 C   0  0
   17.1240    6.9826    0.0000 C   0  0
   20.7500    8.2377    0.0000 O   0  0
   21.3421    8.8299    0.0000 C   0  0
   21.3421    9.6673    0.0000 C   0  0
   22.0674    8.4111    0.0000 O   0  0
   17.4245    5.8384    0.0000 C   0  0
   16.6937    6.2575    0.0000 C   0  0
   15.9628    5.8384    0.0000 C   0  0
   15.2320    6.2575    0.0000 C   0  0
   14.5011    5.8384    0.0000 C   0  0
   13.7703    6.2575    0.0000 C   0  0
   13.0394    6.2575    0.0000 C   0  0
   12.3085    5.8384    0.0000 C   0  0
   11.5777    6.2575    0.0000 C   0  0
   10.8468    6.2575    0.0000 C   0  0
   10.1160    5.8384    0.0000 C   0  0
    9.3851    6.2575    0.0000 C   0  0
    8.6543    6.2575    0.0000 C   0  0
    7.9234    5.8384    0.0000 C   0  0
    7.1926    6.2575    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3932    7.4002    0.0000 C   0  0
   15.6624    6.9826    0.0000 C   0  0
   14.9315    7.4002    0.0000 C   0  0
   14.2006    6.9826    0.0000 C   0  0
   13.4698    7.4002    0.0000 C   0  0
   12.7389    6.9826    0.0000 C   0  0
   12.0081    7.4002    0.0000 C   0  0
   11.2772    7.4002    0.0000 C   0  0
   10.5464    6.9826    0.0000 C   0  0
    9.8155    7.4002    0.0000 C   0  0
    9.0847    7.4002    0.0000 C   0  0
    8.3538    6.9826    0.0000 C   0  0
    7.6230    7.4002    0.0000 C   0  0
    6.8921    7.4002    0.0000 C   0  0
    6.1612    6.9826    0.0000 C   0  0
    5.4304    7.4002    0.0000 C   0  0
   20.6119   10.0860    0.0000 C   0  0
   19.8810    9.6674    0.0000 C   0  0
   19.1502   10.0860    0.0000 C   0  0
   18.4193    9.6674    0.0000 C   0  0
   17.6884   10.0860    0.0000 C   0  0
   16.9576   10.0860    0.0000 C   0  0
   16.2267    9.6674    0.0000 C   0  0
   15.4959   10.0860    0.0000 C   0  0
   14.7650   10.0860    0.0000 C   0  0
   14.0342    9.6674    0.0000 C   0  0
   13.3033   10.0860    0.0000 C   0  0
   12.5725   10.0860    0.0000 C   0  0
   11.8416    9.6674    0.0000 C   0  0
   11.1108   10.0860    0.0000 C   0  0
   10.3799   10.0860    0.0000 C   0  0
    9.6490    9.6674    0.0000 C   0  0
    8.9182   10.0860    0.0000 C   0  0
    8.1873    9.6674    0.0000 C   0  0
    7.4565   10.0860    0.0000 C   0  0
    6.7256    9.6674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011885

> <Synonyms>
LMGL03011885

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011885

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24567

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9233    7.3812    0.0000 C   0  0
   20.2037    6.9669    0.0000 C   0  0  1  0  0  0
   19.4844    7.3812    0.0000 C   0  0
   18.7648    6.9669    0.0000 O   0  0
   18.0454    7.3812    0.0000 C   0  0
   18.0454    8.2127    0.0000 O   0  0
   19.7879    6.2475    0.0000 O   0  0
   19.0685    5.8317    0.0000 C   0  0
   19.0685    5.0000    0.0000 O   0  0
   18.3492    6.2475    0.0000 C   0  0
   17.3260    6.9669    0.0000 C   0  0
   20.9233    8.2120    0.0000 O   0  0
   21.5107    8.7995    0.0000 C   0  0
   21.5107    9.6303    0.0000 C   0  0
   22.2303    8.3840    0.0000 O   0  0
   17.6242    5.8317    0.0000 C   0  0
   16.8991    6.2475    0.0000 C   0  0
   16.1741    5.8317    0.0000 C   0  0
   15.4490    6.2475    0.0000 C   0  0
   14.7239    5.8317    0.0000 C   0  0
   13.9989    6.2475    0.0000 C   0  0
   13.2738    5.8317    0.0000 C   0  0
   12.5487    6.2475    0.0000 C   0  0
   11.8237    5.8317    0.0000 C   0  0
   11.0986    5.8317    0.0000 C   0  0
   10.3735    6.2475    0.0000 C   0  0
    9.6485    5.8317    0.0000 C   0  0
    8.9234    5.8317    0.0000 C   0  0
    8.1983    6.2475    0.0000 C   0  0
    7.4733    5.8317    0.0000 C   0  0
    6.7482    6.2475    0.0000 C   0  0
    6.0231    5.8317    0.0000 C   0  0
    5.2981    6.2475    0.0000 C   0  0
   16.6010    7.3812    0.0000 C   0  0
   15.8760    6.9669    0.0000 C   0  0
   15.1509    7.3812    0.0000 C   0  0
   14.4258    6.9669    0.0000 C   0  0
   13.7008    7.3812    0.0000 C   0  0
   12.9757    6.9669    0.0000 C   0  0
   12.2507    7.3812    0.0000 C   0  0
   11.5256    6.9669    0.0000 C   0  0
   10.8005    7.3812    0.0000 C   0  0
   10.0755    6.9669    0.0000 C   0  0
    9.3504    7.3812    0.0000 C   0  0
    8.6253    6.9669    0.0000 C   0  0
    7.9003    7.3812    0.0000 C   0  0
    7.1752    6.9669    0.0000 C   0  0
    6.4501    7.3812    0.0000 C   0  0
    5.7251    6.9669    0.0000 C   0  0
    5.0000    7.3812    0.0000 C   0  0
   20.7863   10.0458    0.0000 C   0  0
   20.0612    9.6304    0.0000 C   0  0
   19.3362   10.0458    0.0000 C   0  0
   18.6111    9.6304    0.0000 C   0  0
   17.8860   10.0458    0.0000 C   0  0
   17.1610   10.0458    0.0000 C   0  0
   16.4359    9.6304    0.0000 C   0  0
   15.7108   10.0458    0.0000 C   0  0
   14.9858   10.0458    0.0000 C   0  0
   14.2607    9.6304    0.0000 C   0  0
   13.5356   10.0458    0.0000 C   0  0
   12.8106   10.0458    0.0000 C   0  0
   12.0855    9.6304    0.0000 C   0  0
   11.3604   10.0458    0.0000 C   0  0
   10.6354   10.0458    0.0000 C   0  0
    9.9103    9.6304    0.0000 C   0  0
    9.1852   10.0458    0.0000 C   0  0
    8.4602    9.6304    0.0000 C   0  0
    7.7351   10.0458    0.0000 C   0  0
    7.0100    9.6304    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011886

> <Synonyms>
LMGL03011886

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011886

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24568

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6141    7.3763    0.0000 C   0  0
   20.8960    6.9629    0.0000 C   0  0  1  0  0  0
   20.1781    7.3763    0.0000 C   0  0
   19.4600    6.9629    0.0000 O   0  0
   18.7422    7.3763    0.0000 C   0  0
   18.7422    8.2061    0.0000 O   0  0
   20.4810    6.2449    0.0000 O   0  0
   19.7631    5.8300    0.0000 C   0  0
   19.7631    5.0000    0.0000 O   0  0
   19.0452    6.2449    0.0000 C   0  0
   18.0242    6.9629    0.0000 C   0  0
   21.6141    8.2054    0.0000 O   0  0
   22.2003    8.7917    0.0000 C   0  0
   22.2003    9.6208    0.0000 C   0  0
   22.9184    8.3771    0.0000 O   0  0
   18.3218    5.8300    0.0000 C   0  0
   17.5982    6.2449    0.0000 C   0  0
   16.8746    5.8300    0.0000 C   0  0
   16.1511    6.2449    0.0000 C   0  0
   15.4275    5.8300    0.0000 C   0  0
   14.7039    6.2449    0.0000 C   0  0
   13.9803    5.8300    0.0000 C   0  0
   13.2568    6.2449    0.0000 C   0  0
   12.5332    5.8300    0.0000 C   0  0
   11.8096    5.8300    0.0000 C   0  0
   11.0861    6.2449    0.0000 C   0  0
   10.3625    5.8300    0.0000 C   0  0
    9.6389    6.2449    0.0000 C   0  0
    8.9153    5.8300    0.0000 C   0  0
    8.1918    6.2449    0.0000 C   0  0
    7.4682    5.8300    0.0000 C   0  0
    6.7446    6.2449    0.0000 C   0  0
    6.0210    5.8300    0.0000 C   0  0
   17.3007    7.3763    0.0000 C   0  0
   16.5772    6.9629    0.0000 C   0  0
   15.8536    7.3763    0.0000 C   0  0
   15.1300    6.9629    0.0000 C   0  0
   14.4064    7.3763    0.0000 C   0  0
   13.6829    6.9629    0.0000 C   0  0
   12.9593    7.3763    0.0000 C   0  0
   12.2357    6.9629    0.0000 C   0  0
   11.5122    7.3763    0.0000 C   0  0
   10.7886    6.9629    0.0000 C   0  0
   10.0650    7.3763    0.0000 C   0  0
    9.3414    6.9629    0.0000 C   0  0
    8.6179    7.3763    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3763    0.0000 C   0  0
    6.4471    6.9629    0.0000 C   0  0
    5.7236    7.3763    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4774   10.0354    0.0000 C   0  0
   20.7538    9.6209    0.0000 C   0  0
   20.0302   10.0354    0.0000 C   0  0
   19.3066    9.6209    0.0000 C   0  0
   18.5831   10.0354    0.0000 C   0  0
   17.8595   10.0354    0.0000 C   0  0
   17.1359    9.6209    0.0000 C   0  0
   16.4123   10.0354    0.0000 C   0  0
   15.6888   10.0354    0.0000 C   0  0
   14.9652    9.6209    0.0000 C   0  0
   14.2416   10.0354    0.0000 C   0  0
   13.5181   10.0354    0.0000 C   0  0
   12.7945    9.6209    0.0000 C   0  0
   12.0709   10.0354    0.0000 C   0  0
   11.3473   10.0354    0.0000 C   0  0
   10.6238    9.6209    0.0000 C   0  0
    9.9002   10.0354    0.0000 C   0  0
    9.1766    9.6209    0.0000 C   0  0
    8.4530   10.0354    0.0000 C   0  0
    7.7295    9.6209    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011887

> <Synonyms>
LMGL03011887

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011887

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24569

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1112    7.3862    0.0000 C   0  0
   21.3901    6.9711    0.0000 C   0  0  1  0  0  0
   20.6692    7.3862    0.0000 C   0  0
   19.9481    6.9711    0.0000 O   0  0
   19.2273    7.3862    0.0000 C   0  0
   19.2273    8.2195    0.0000 O   0  0
   20.9734    6.2501    0.0000 O   0  0
   20.2524    5.8335    0.0000 C   0  0
   20.2524    5.0000    0.0000 O   0  0
   19.5316    6.2501    0.0000 C   0  0
   18.5063    6.9711    0.0000 C   0  0
   22.1112    8.2188    0.0000 O   0  0
   22.6998    8.8075    0.0000 C   0  0
   22.6998    9.6401    0.0000 C   0  0
   23.4209    8.3911    0.0000 O   0  0
   18.8051    5.8335    0.0000 C   0  0
   18.0785    6.2501    0.0000 C   0  0
   17.3520    5.8335    0.0000 C   0  0
   16.6254    6.2501    0.0000 C   0  0
   15.8988    5.8335    0.0000 C   0  0
   15.1722    6.2501    0.0000 C   0  0
   14.4456    5.8335    0.0000 C   0  0
   13.7190    6.2501    0.0000 C   0  0
   12.9924    5.8335    0.0000 C   0  0
   12.2659    6.2501    0.0000 C   0  0
   11.5393    5.8335    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8335    0.0000 C   0  0
    8.6329    5.8335    0.0000 C   0  0
    7.9063    6.2501    0.0000 C   0  0
    7.1798    5.8335    0.0000 C   0  0
    6.4532    6.2501    0.0000 C   0  0
    5.7266    5.8335    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
   17.7798    7.3862    0.0000 C   0  0
   17.0532    6.9711    0.0000 C   0  0
   16.3267    7.3862    0.0000 C   0  0
   15.6001    6.9711    0.0000 C   0  0
   14.8735    7.3862    0.0000 C   0  0
   14.1469    6.9711    0.0000 C   0  0
   13.4203    7.3862    0.0000 C   0  0
   12.6937    6.9711    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2406    6.9711    0.0000 C   0  0
   10.5140    7.3862    0.0000 C   0  0
    9.7874    6.9711    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
   21.9738   10.0563    0.0000 C   0  0
   21.2473    9.6402    0.0000 C   0  0
   20.5207   10.0563    0.0000 C   0  0
   19.7941    9.6402    0.0000 C   0  0
   19.0675   10.0563    0.0000 C   0  0
   18.3409   10.0563    0.0000 C   0  0
   17.6143    9.6402    0.0000 C   0  0
   16.8877   10.0563    0.0000 C   0  0
   16.1612   10.0563    0.0000 C   0  0
   15.4346    9.6402    0.0000 C   0  0
   14.7080   10.0563    0.0000 C   0  0
   13.9814   10.0563    0.0000 C   0  0
   13.2548    9.6402    0.0000 C   0  0
   12.5282   10.0563    0.0000 C   0  0
   11.8016   10.0563    0.0000 C   0  0
   11.0751    9.6402    0.0000 C   0  0
   10.3485   10.0563    0.0000 C   0  0
    9.6219   10.0563    0.0000 C   0  0
    8.8953    9.6402    0.0000 C   0  0
    8.1687   10.0563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011888

> <Synonyms>
LMGL03011888

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011888

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24570

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1780    7.3955    0.0000 C   0  0
   21.4540    6.9788    0.0000 C   0  0  1  0  0  0
   20.7304    7.3955    0.0000 C   0  0
   20.0064    6.9788    0.0000 O   0  0
   19.2828    7.3955    0.0000 C   0  0
   19.2828    8.2320    0.0000 O   0  0
   21.0357    6.2550    0.0000 O   0  0
   20.3120    5.8367    0.0000 C   0  0
   20.3120    5.0000    0.0000 O   0  0
   19.5883    6.2550    0.0000 C   0  0
   18.5590    6.9788    0.0000 C   0  0
   22.1780    8.2313    0.0000 O   0  0
   22.7689    8.8224    0.0000 C   0  0
   22.7689    9.6582    0.0000 C   0  0
   23.4927    8.4044    0.0000 O   0  0
   18.8590    5.8367    0.0000 C   0  0
   18.1296    6.2550    0.0000 C   0  0
   17.4001    5.8367    0.0000 C   0  0
   16.6707    6.2550    0.0000 C   0  0
   15.9413    5.8367    0.0000 C   0  0
   15.2119    6.2550    0.0000 C   0  0
   14.4825    5.8367    0.0000 C   0  0
   13.7530    6.2550    0.0000 C   0  0
   13.0236    6.2550    0.0000 C   0  0
   12.2942    5.8367    0.0000 C   0  0
   11.5648    6.2550    0.0000 C   0  0
   10.8354    6.2550    0.0000 C   0  0
   10.1059    5.8367    0.0000 C   0  0
    9.3765    6.2550    0.0000 C   0  0
    8.6471    6.2550    0.0000 C   0  0
    7.9177    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4588    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   17.8297    7.3955    0.0000 C   0  0
   17.1003    6.9788    0.0000 C   0  0
   16.3709    7.3955    0.0000 C   0  0
   15.6414    6.9788    0.0000 C   0  0
   14.9120    7.3955    0.0000 C   0  0
   14.1826    6.9788    0.0000 C   0  0
   13.4532    7.3955    0.0000 C   0  0
   12.7238    7.3955    0.0000 C   0  0
   11.9943    6.9788    0.0000 C   0  0
   11.2649    7.3955    0.0000 C   0  0
   10.5355    6.9788    0.0000 C   0  0
    9.8061    7.3955    0.0000 C   0  0
    9.0766    6.9788    0.0000 C   0  0
    8.3472    7.3955    0.0000 C   0  0
   22.0401   10.0761    0.0000 C   0  0
   21.3107    9.6583    0.0000 C   0  0
   20.5812   10.0761    0.0000 C   0  0
   19.8518    9.6583    0.0000 C   0  0
   19.1224   10.0761    0.0000 C   0  0
   18.3930   10.0761    0.0000 C   0  0
   17.6635    9.6583    0.0000 C   0  0
   16.9341   10.0761    0.0000 C   0  0
   16.2047   10.0761    0.0000 C   0  0
   15.4753    9.6583    0.0000 C   0  0
   14.7459   10.0761    0.0000 C   0  0
   14.0164   10.0761    0.0000 C   0  0
   13.2870    9.6583    0.0000 C   0  0
   12.5576   10.0761    0.0000 C   0  0
   11.8282   10.0761    0.0000 C   0  0
   11.0988    9.6583    0.0000 C   0  0
   10.3693   10.0761    0.0000 C   0  0
    9.6399   10.0761    0.0000 C   0  0
    8.9105    9.6583    0.0000 C   0  0
    8.1811   10.0761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011889

> <Synonyms>
LMGL03011889

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011889

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24571

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0749    7.3812    0.0000 C   0  0
   21.3553    6.9669    0.0000 C   0  0  1  0  0  0
   20.6360    7.3812    0.0000 C   0  0
   19.9164    6.9669    0.0000 O   0  0
   19.1971    7.3812    0.0000 C   0  0
   19.1971    8.2126    0.0000 O   0  0
   20.9395    6.2475    0.0000 O   0  0
   20.2201    5.8317    0.0000 C   0  0
   20.2201    5.0000    0.0000 O   0  0
   19.5008    6.2475    0.0000 C   0  0
   18.4777    6.9669    0.0000 C   0  0
   22.0749    8.2119    0.0000 O   0  0
   22.6623    8.7994    0.0000 C   0  0
   22.6623    9.6302    0.0000 C   0  0
   23.3818    8.3839    0.0000 O   0  0
   18.7758    5.8317    0.0000 C   0  0
   18.0508    6.2475    0.0000 C   0  0
   17.3257    5.8317    0.0000 C   0  0
   16.6007    6.2475    0.0000 C   0  0
   15.8757    5.8317    0.0000 C   0  0
   15.1506    6.2475    0.0000 C   0  0
   14.4256    5.8317    0.0000 C   0  0
   13.7005    6.2475    0.0000 C   0  0
   12.9755    5.8317    0.0000 C   0  0
   12.2504    6.2475    0.0000 C   0  0
   11.5254    5.8317    0.0000 C   0  0
   10.8003    5.8317    0.0000 C   0  0
   10.0753    6.2475    0.0000 C   0  0
    9.3503    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9002    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.7527    7.3812    0.0000 C   0  0
   17.0277    6.9669    0.0000 C   0  0
   16.3026    7.3812    0.0000 C   0  0
   15.5776    6.9669    0.0000 C   0  0
   14.8525    7.3812    0.0000 C   0  0
   14.1275    6.9669    0.0000 C   0  0
   13.4024    7.3812    0.0000 C   0  0
   12.6774    6.9669    0.0000 C   0  0
   11.9524    7.3812    0.0000 C   0  0
   11.2273    6.9669    0.0000 C   0  0
   10.5023    7.3812    0.0000 C   0  0
    9.7772    6.9669    0.0000 C   0  0
    9.0522    7.3812    0.0000 C   0  0
    8.3271    6.9669    0.0000 C   0  0
    7.6021    7.3812    0.0000 C   0  0
   21.9378   10.0456    0.0000 C   0  0
   21.2128    9.6303    0.0000 C   0  0
   20.4877   10.0456    0.0000 C   0  0
   19.7627    9.6303    0.0000 C   0  0
   19.0376   10.0456    0.0000 C   0  0
   18.3126   10.0456    0.0000 C   0  0
   17.5876    9.6303    0.0000 C   0  0
   16.8625   10.0456    0.0000 C   0  0
   16.1375   10.0456    0.0000 C   0  0
   15.4124    9.6303    0.0000 C   0  0
   14.6874   10.0456    0.0000 C   0  0
   13.9623   10.0456    0.0000 C   0  0
   13.2373    9.6303    0.0000 C   0  0
   12.5123   10.0456    0.0000 C   0  0
   11.7872   10.0456    0.0000 C   0  0
   11.0622    9.6303    0.0000 C   0  0
   10.3371   10.0456    0.0000 C   0  0
    9.6121   10.0456    0.0000 C   0  0
    8.8870    9.6303    0.0000 C   0  0
    8.1620   10.0456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011890

> <Synonyms>
LMGL03011890

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011890

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24572

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0747    7.3811    0.0000 C   0  0
   21.3551    6.9669    0.0000 C   0  0  1  0  0  0
   20.6358    7.3811    0.0000 C   0  0
   19.9162    6.9669    0.0000 O   0  0
   19.1969    7.3811    0.0000 C   0  0
   19.1969    8.2126    0.0000 O   0  0
   20.9393    6.2475    0.0000 O   0  0
   20.2199    5.8317    0.0000 C   0  0
   20.2199    5.0000    0.0000 O   0  0
   19.5006    6.2475    0.0000 C   0  0
   18.4775    6.9669    0.0000 C   0  0
   22.0747    8.2119    0.0000 O   0  0
   22.6620    8.7994    0.0000 C   0  0
   22.6620    9.6301    0.0000 C   0  0
   23.3815    8.3839    0.0000 O   0  0
   18.7756    5.8317    0.0000 C   0  0
   18.0506    6.2475    0.0000 C   0  0
   17.3256    5.8317    0.0000 C   0  0
   16.6005    6.2475    0.0000 C   0  0
   15.8755    5.8317    0.0000 C   0  0
   15.1505    6.2475    0.0000 C   0  0
   14.4254    5.8317    0.0000 C   0  0
   13.7004    6.2475    0.0000 C   0  0
   12.9754    5.8317    0.0000 C   0  0
   12.2503    6.2475    0.0000 C   0  0
   11.5253    5.8317    0.0000 C   0  0
   10.8003    6.2475    0.0000 C   0  0
   10.0752    5.8317    0.0000 C   0  0
    9.3502    6.2475    0.0000 C   0  0
    8.6252    5.8317    0.0000 C   0  0
    7.9001    6.2475    0.0000 C   0  0
    7.1751    5.8317    0.0000 C   0  0
    6.4501    6.2475    0.0000 C   0  0
    5.7250    5.8317    0.0000 C   0  0
    5.0000    6.2475    0.0000 C   0  0
   17.7525    7.3811    0.0000 C   0  0
   17.0275    6.9669    0.0000 C   0  0
   16.3025    7.3811    0.0000 C   0  0
   15.5774    6.9669    0.0000 C   0  0
   14.8524    7.3811    0.0000 C   0  0
   14.1274    6.9669    0.0000 C   0  0
   13.4023    7.3811    0.0000 C   0  0
   12.6773    7.3811    0.0000 C   0  0
   11.9523    6.9669    0.0000 C   0  0
   11.2272    7.3811    0.0000 C   0  0
   10.5022    6.9669    0.0000 C   0  0
    9.7772    7.3811    0.0000 C   0  0
    9.0521    6.9669    0.0000 C   0  0
    8.3271    7.3811    0.0000 C   0  0
    7.6021    6.9669    0.0000 C   0  0
   21.9376   10.0455    0.0000 C   0  0
   21.2126    9.6302    0.0000 C   0  0
   20.4875   10.0455    0.0000 C   0  0
   19.7625    9.6302    0.0000 C   0  0
   19.0375   10.0455    0.0000 C   0  0
   18.3124   10.0455    0.0000 C   0  0
   17.5874    9.6302    0.0000 C   0  0
   16.8624   10.0455    0.0000 C   0  0
   16.1373   10.0455    0.0000 C   0  0
   15.4123    9.6302    0.0000 C   0  0
   14.6873   10.0455    0.0000 C   0  0
   13.9622   10.0455    0.0000 C   0  0
   13.2372    9.6302    0.0000 C   0  0
   12.5122   10.0455    0.0000 C   0  0
   11.7871   10.0455    0.0000 C   0  0
   11.0621    9.6302    0.0000 C   0  0
   10.3371   10.0455    0.0000 C   0  0
    9.6120   10.0455    0.0000 C   0  0
    8.8870    9.6302    0.0000 C   0  0
    8.1620   10.0455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011891

> <Synonyms>
LMGL03011891

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011891

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24573

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3844    7.3862    0.0000 C   0  0
   20.6633    6.9710    0.0000 C   0  0  1  0  0  0
   19.9424    7.3862    0.0000 C   0  0
   19.2213    6.9710    0.0000 O   0  0
   18.5005    7.3862    0.0000 C   0  0
   18.5005    8.2194    0.0000 O   0  0
   20.2466    6.2501    0.0000 O   0  0
   19.5257    5.8334    0.0000 C   0  0
   19.5257    5.0000    0.0000 O   0  0
   18.8048    6.2501    0.0000 C   0  0
   17.7796    6.9710    0.0000 C   0  0
   21.3844    8.2187    0.0000 O   0  0
   21.9730    8.8075    0.0000 C   0  0
   21.9730    9.6400    0.0000 C   0  0
   22.6940    8.3911    0.0000 O   0  0
   18.0784    5.8334    0.0000 C   0  0
   17.3518    6.2501    0.0000 C   0  0
   16.6252    5.8334    0.0000 C   0  0
   15.8986    6.2501    0.0000 C   0  0
   15.1721    5.8334    0.0000 C   0  0
   14.4455    6.2501    0.0000 C   0  0
   13.7189    5.8334    0.0000 C   0  0
   12.9923    6.2501    0.0000 C   0  0
   12.2658    5.8334    0.0000 C   0  0
   11.5392    6.2501    0.0000 C   0  0
   10.8126    5.8334    0.0000 C   0  0
   10.0860    6.2501    0.0000 C   0  0
    9.3595    5.8334    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9063    5.8334    0.0000 C   0  0
    7.1797    6.2501    0.0000 C   0  0
    6.4532    5.8334    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8334    0.0000 C   0  0
   17.0531    7.3862    0.0000 C   0  0
   16.3265    6.9710    0.0000 C   0  0
   15.5999    7.3862    0.0000 C   0  0
   14.8734    6.9710    0.0000 C   0  0
   14.1468    7.3862    0.0000 C   0  0
   13.4202    6.9710    0.0000 C   0  0
   12.6936    7.3862    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2405    6.9710    0.0000 C   0  0
   10.5139    7.3862    0.0000 C   0  0
    9.7873    7.3862    0.0000 C   0  0
    9.0608    6.9710    0.0000 C   0  0
    8.3342    7.3862    0.0000 C   0  0
    7.6076    6.9710    0.0000 C   0  0
    6.8810    7.3862    0.0000 C   0  0
   21.2470   10.0563    0.0000 C   0  0
   20.5205    9.6401    0.0000 C   0  0
   19.7939   10.0563    0.0000 C   0  0
   19.0673    9.6401    0.0000 C   0  0
   18.3407   10.0563    0.0000 C   0  0
   17.6142   10.0563    0.0000 C   0  0
   16.8876    9.6401    0.0000 C   0  0
   16.1610   10.0563    0.0000 C   0  0
   15.4344   10.0563    0.0000 C   0  0
   14.7079    9.6401    0.0000 C   0  0
   13.9813   10.0563    0.0000 C   0  0
   13.2547   10.0563    0.0000 C   0  0
   12.5281    9.6401    0.0000 C   0  0
   11.8016   10.0563    0.0000 C   0  0
   11.0750   10.0563    0.0000 C   0  0
   10.3484    9.6401    0.0000 C   0  0
    9.6218   10.0563    0.0000 C   0  0
    8.8953   10.0563    0.0000 C   0  0
    8.1687    9.6401    0.0000 C   0  0
    7.4421   10.0563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011892

> <Synonyms>
LMGL03011892

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011892

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24574

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7506    7.4003    0.0000 C   0  0
   20.0252    6.9827    0.0000 C   0  0  1  0  0  0
   19.3001    7.4003    0.0000 C   0  0
   18.5747    6.9827    0.0000 O   0  0
   17.8496    7.4003    0.0000 C   0  0
   17.8496    8.2385    0.0000 O   0  0
   19.6060    6.2575    0.0000 O   0  0
   18.8808    5.8384    0.0000 C   0  0
   18.8808    5.0000    0.0000 O   0  0
   18.1557    6.2575    0.0000 C   0  0
   17.1244    6.9827    0.0000 C   0  0
   20.7506    8.2378    0.0000 O   0  0
   21.3427    8.8300    0.0000 C   0  0
   21.3427    9.6675    0.0000 C   0  0
   22.0680    8.4112    0.0000 O   0  0
   17.4250    5.8384    0.0000 C   0  0
   16.6941    6.2575    0.0000 C   0  0
   15.9632    5.8384    0.0000 C   0  0
   15.2323    5.8384    0.0000 C   0  0
   14.5014    6.2575    0.0000 C   0  0
   13.7706    5.8384    0.0000 C   0  0
   13.0397    5.8384    0.0000 C   0  0
   12.3088    6.2575    0.0000 C   0  0
   11.5779    5.8384    0.0000 C   0  0
   10.8470    5.8384    0.0000 C   0  0
   10.1162    6.2575    0.0000 C   0  0
    9.3853    5.8384    0.0000 C   0  0
    8.6544    5.8384    0.0000 C   0  0
    7.9235    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4618    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3936    7.4003    0.0000 C   0  0
   15.6627    6.9827    0.0000 C   0  0
   14.9318    7.4003    0.0000 C   0  0
   14.2010    6.9827    0.0000 C   0  0
   13.4701    7.4003    0.0000 C   0  0
   12.7392    6.9827    0.0000 C   0  0
   12.0083    7.4003    0.0000 C   0  0
   11.2774    6.9827    0.0000 C   0  0
   10.5466    7.4003    0.0000 C   0  0
    9.8157    6.9827    0.0000 C   0  0
    9.0848    7.4003    0.0000 C   0  0
    8.3539    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8922    6.9827    0.0000 C   0  0
    6.1613    7.4003    0.0000 C   0  0
    5.4304    6.9827    0.0000 C   0  0
   20.6124   10.0862    0.0000 C   0  0
   19.8815    9.6676    0.0000 C   0  0
   19.1507   10.0862    0.0000 C   0  0
   18.4198    9.6676    0.0000 C   0  0
   17.6889   10.0862    0.0000 C   0  0
   16.9580   10.0862    0.0000 C   0  0
   16.2271    9.6676    0.0000 C   0  0
   15.4963   10.0862    0.0000 C   0  0
   14.7654   10.0862    0.0000 C   0  0
   14.0345    9.6676    0.0000 C   0  0
   13.3036   10.0862    0.0000 C   0  0
   12.5727   10.0862    0.0000 C   0  0
   11.8419    9.6676    0.0000 C   0  0
   11.1110   10.0862    0.0000 C   0  0
   10.3801   10.0862    0.0000 C   0  0
    9.6492    9.6676    0.0000 C   0  0
    8.9183   10.0862    0.0000 C   0  0
    8.1874   10.0862    0.0000 C   0  0
    7.4566    9.6676    0.0000 C   0  0
    6.7257   10.0862    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011893

> <Synonyms>
LMGL03011893

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011893

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24575

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7504    7.4003    0.0000 C   0  0
   20.0250    6.9827    0.0000 C   0  0  1  0  0  0
   19.2999    7.4003    0.0000 C   0  0
   18.5745    6.9827    0.0000 O   0  0
   17.8494    7.4003    0.0000 C   0  0
   17.8494    8.2385    0.0000 O   0  0
   19.6058    6.2575    0.0000 O   0  0
   18.8807    5.8384    0.0000 C   0  0
   18.8807    5.0000    0.0000 O   0  0
   18.1556    6.2575    0.0000 C   0  0
   17.1242    6.9827    0.0000 C   0  0
   20.7504    8.2378    0.0000 O   0  0
   21.3425    8.8300    0.0000 C   0  0
   21.3425    9.6674    0.0000 C   0  0
   22.0678    8.4111    0.0000 O   0  0
   17.4248    5.8384    0.0000 C   0  0
   16.6939    6.2575    0.0000 C   0  0
   15.9631    5.8384    0.0000 C   0  0
   15.2322    5.8384    0.0000 C   0  0
   14.5013    6.2575    0.0000 C   0  0
   13.7704    5.8384    0.0000 C   0  0
   13.0396    5.8384    0.0000 C   0  0
   12.3087    6.2575    0.0000 C   0  0
   11.5778    5.8384    0.0000 C   0  0
   10.8470    5.8384    0.0000 C   0  0
   10.1161    6.2575    0.0000 C   0  0
    9.3852    5.8384    0.0000 C   0  0
    8.6544    5.8384    0.0000 C   0  0
    7.9235    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8384    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   16.3935    7.4003    0.0000 C   0  0
   15.6626    6.9827    0.0000 C   0  0
   14.9317    7.4003    0.0000 C   0  0
   14.2008    6.9827    0.0000 C   0  0
   13.4700    7.4003    0.0000 C   0  0
   12.7391    6.9827    0.0000 C   0  0
   12.0082    7.4003    0.0000 C   0  0
   11.2774    7.4003    0.0000 C   0  0
   10.5465    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0848    6.9827    0.0000 C   0  0
    8.3539    7.4003    0.0000 C   0  0
    7.6230    6.9827    0.0000 C   0  0
    6.8921    7.4003    0.0000 C   0  0
    6.1613    6.9827    0.0000 C   0  0
    5.4304    7.4003    0.0000 C   0  0
   20.6122   10.0861    0.0000 C   0  0
   19.8813    9.6675    0.0000 C   0  0
   19.1505   10.0861    0.0000 C   0  0
   18.4196    9.6675    0.0000 C   0  0
   17.6887   10.0861    0.0000 C   0  0
   16.9579   10.0861    0.0000 C   0  0
   16.2270    9.6675    0.0000 C   0  0
   15.4961   10.0861    0.0000 C   0  0
   14.7652   10.0861    0.0000 C   0  0
   14.0344    9.6675    0.0000 C   0  0
   13.3035   10.0861    0.0000 C   0  0
   12.5726   10.0861    0.0000 C   0  0
   11.8418    9.6675    0.0000 C   0  0
   11.1109   10.0861    0.0000 C   0  0
   10.3800   10.0861    0.0000 C   0  0
    9.6491    9.6675    0.0000 C   0  0
    8.9183   10.0861    0.0000 C   0  0
    8.1874   10.0861    0.0000 C   0  0
    7.4565    9.6675    0.0000 C   0  0
    6.7257   10.0861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011894

> <Synonyms>
LMGL03011894

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011894

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24576

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7502    7.4003    0.0000 C   0  0
   20.0248    6.9827    0.0000 C   0  0  1  0  0  0
   19.2997    7.4003    0.0000 C   0  0
   18.5743    6.9827    0.0000 O   0  0
   17.8492    7.4003    0.0000 C   0  0
   17.8492    8.2384    0.0000 O   0  0
   19.6056    6.2575    0.0000 O   0  0
   18.8805    5.8384    0.0000 C   0  0
   18.8805    5.0000    0.0000 O   0  0
   18.1554    6.2575    0.0000 C   0  0
   17.1241    6.9827    0.0000 C   0  0
   20.7502    8.2377    0.0000 O   0  0
   21.3423    8.8299    0.0000 C   0  0
   21.3423    9.6674    0.0000 C   0  0
   22.0675    8.4111    0.0000 O   0  0
   17.4246    5.8384    0.0000 C   0  0
   16.6938    6.2575    0.0000 C   0  0
   15.9629    5.8384    0.0000 C   0  0
   15.2321    6.2575    0.0000 C   0  0
   14.5012    5.8384    0.0000 C   0  0
   13.7703    6.2575    0.0000 C   0  0
   13.0395    6.2575    0.0000 C   0  0
   12.3086    5.8384    0.0000 C   0  0
   11.5777    6.2575    0.0000 C   0  0
   10.8469    6.2575    0.0000 C   0  0
   10.1160    5.8384    0.0000 C   0  0
    9.3852    6.2575    0.0000 C   0  0
    8.6543    6.2575    0.0000 C   0  0
    7.9234    5.8384    0.0000 C   0  0
    7.1926    6.2575    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3933    7.4003    0.0000 C   0  0
   15.6624    6.9827    0.0000 C   0  0
   14.9316    7.4003    0.0000 C   0  0
   14.2007    6.9827    0.0000 C   0  0
   13.4699    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0081    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5464    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3538    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8921    6.9827    0.0000 C   0  0
    6.1613    7.4003    0.0000 C   0  0
    5.4304    6.9827    0.0000 C   0  0
   20.6120   10.0861    0.0000 C   0  0
   19.8811    9.6675    0.0000 C   0  0
   19.1503   10.0861    0.0000 C   0  0
   18.4194    9.6675    0.0000 C   0  0
   17.6886   10.0861    0.0000 C   0  0
   16.9577   10.0861    0.0000 C   0  0
   16.2268    9.6675    0.0000 C   0  0
   15.4960   10.0861    0.0000 C   0  0
   14.7651   10.0861    0.0000 C   0  0
   14.0343    9.6675    0.0000 C   0  0
   13.3034   10.0861    0.0000 C   0  0
   12.5725   10.0861    0.0000 C   0  0
   11.8417    9.6675    0.0000 C   0  0
   11.1108   10.0861    0.0000 C   0  0
   10.3799   10.0861    0.0000 C   0  0
    9.6491    9.6675    0.0000 C   0  0
    8.9182   10.0861    0.0000 C   0  0
    8.1874   10.0861    0.0000 C   0  0
    7.4565    9.6675    0.0000 C   0  0
    6.7256   10.0861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011895

> <Synonyms>
LMGL03011895

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011895

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24577

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7499    7.4002    0.0000 C   0  0
   20.0246    6.9826    0.0000 C   0  0  1  0  0  0
   19.2995    7.4002    0.0000 C   0  0
   18.5741    6.9826    0.0000 O   0  0
   17.8491    7.4002    0.0000 C   0  0
   17.8491    8.2384    0.0000 O   0  0
   19.6054    6.2575    0.0000 O   0  0
   18.8803    5.8383    0.0000 C   0  0
   18.8803    5.0000    0.0000 O   0  0
   18.1552    6.2575    0.0000 C   0  0
   17.1239    6.9826    0.0000 C   0  0
   20.7499    8.2377    0.0000 O   0  0
   21.3420    8.8299    0.0000 C   0  0
   21.3420    9.6673    0.0000 C   0  0
   22.0673    8.4110    0.0000 O   0  0
   17.4245    5.8383    0.0000 C   0  0
   16.6936    6.2575    0.0000 C   0  0
   15.9628    5.8383    0.0000 C   0  0
   15.2319    6.2575    0.0000 C   0  0
   14.5011    5.8383    0.0000 C   0  0
   13.7702    6.2575    0.0000 C   0  0
   13.0394    5.8383    0.0000 C   0  0
   12.3085    6.2575    0.0000 C   0  0
   11.5777    5.8383    0.0000 C   0  0
   10.8468    5.8383    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3851    5.8383    0.0000 C   0  0
    8.6543    5.8383    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8383    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8383    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   16.3932    7.4002    0.0000 C   0  0
   15.6623    6.9826    0.0000 C   0  0
   14.9315    7.4002    0.0000 C   0  0
   14.2006    6.9826    0.0000 C   0  0
   13.4698    7.4002    0.0000 C   0  0
   12.7389    6.9826    0.0000 C   0  0
   12.0080    7.4002    0.0000 C   0  0
   11.2772    7.4002    0.0000 C   0  0
   10.5463    6.9826    0.0000 C   0  0
    9.8155    7.4002    0.0000 C   0  0
    9.0846    7.4002    0.0000 C   0  0
    8.3538    6.9826    0.0000 C   0  0
    7.6229    7.4002    0.0000 C   0  0
    6.8921    7.4002    0.0000 C   0  0
    6.1612    6.9826    0.0000 C   0  0
    5.4304    7.4002    0.0000 C   0  0
   20.6118   10.0860    0.0000 C   0  0
   19.8809    9.6674    0.0000 C   0  0
   19.1501   10.0860    0.0000 C   0  0
   18.4192    9.6674    0.0000 C   0  0
   17.6884   10.0860    0.0000 C   0  0
   16.9575   10.0860    0.0000 C   0  0
   16.2267    9.6674    0.0000 C   0  0
   15.4958   10.0860    0.0000 C   0  0
   14.7650   10.0860    0.0000 C   0  0
   14.0341    9.6674    0.0000 C   0  0
   13.3033   10.0860    0.0000 C   0  0
   12.5724   10.0860    0.0000 C   0  0
   11.8416    9.6674    0.0000 C   0  0
   11.1107   10.0860    0.0000 C   0  0
   10.3799   10.0860    0.0000 C   0  0
    9.6490    9.6674    0.0000 C   0  0
    8.9182   10.0860    0.0000 C   0  0
    8.1873   10.0860    0.0000 C   0  0
    7.4565    9.6674    0.0000 C   0  0
    6.7256   10.0860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011896

> <Synonyms>
LMGL03011896

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011896

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24578

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9233    7.3812    0.0000 C   0  0
   20.2036    6.9669    0.0000 C   0  0  1  0  0  0
   19.4843    7.3812    0.0000 C   0  0
   18.7647    6.9669    0.0000 O   0  0
   18.0454    7.3812    0.0000 C   0  0
   18.0454    8.2127    0.0000 O   0  0
   19.7878    6.2475    0.0000 O   0  0
   19.0684    5.8317    0.0000 C   0  0
   19.0684    5.0000    0.0000 O   0  0
   18.3491    6.2475    0.0000 C   0  0
   17.3260    6.9669    0.0000 C   0  0
   20.9233    8.2120    0.0000 O   0  0
   21.5107    8.7995    0.0000 C   0  0
   21.5107    9.6303    0.0000 C   0  0
   22.2302    8.3840    0.0000 O   0  0
   17.6241    5.8317    0.0000 C   0  0
   16.8991    6.2475    0.0000 C   0  0
   16.1740    5.8317    0.0000 C   0  0
   15.4490    6.2475    0.0000 C   0  0
   14.7239    5.8317    0.0000 C   0  0
   13.9988    6.2475    0.0000 C   0  0
   13.2738    5.8317    0.0000 C   0  0
   12.5487    6.2475    0.0000 C   0  0
   11.8236    5.8317    0.0000 C   0  0
   11.0986    5.8317    0.0000 C   0  0
   10.3735    6.2475    0.0000 C   0  0
    9.6485    5.8317    0.0000 C   0  0
    8.9234    6.2475    0.0000 C   0  0
    8.1983    5.8317    0.0000 C   0  0
    7.4733    6.2475    0.0000 C   0  0
    6.7482    5.8317    0.0000 C   0  0
    6.0231    6.2475    0.0000 C   0  0
    5.2981    5.8317    0.0000 C   0  0
   16.6010    7.3812    0.0000 C   0  0
   15.8759    6.9669    0.0000 C   0  0
   15.1509    7.3812    0.0000 C   0  0
   14.4258    6.9669    0.0000 C   0  0
   13.7007    7.3812    0.0000 C   0  0
   12.9757    6.9669    0.0000 C   0  0
   12.2506    7.3812    0.0000 C   0  0
   11.5256    6.9669    0.0000 C   0  0
   10.8005    7.3812    0.0000 C   0  0
   10.0754    6.9669    0.0000 C   0  0
    9.3504    7.3812    0.0000 C   0  0
    8.6253    6.9669    0.0000 C   0  0
    7.9002    7.3812    0.0000 C   0  0
    7.1752    6.9669    0.0000 C   0  0
    6.4501    7.3812    0.0000 C   0  0
    5.7251    6.9669    0.0000 C   0  0
    5.0000    7.3812    0.0000 C   0  0
   20.7862   10.0457    0.0000 C   0  0
   20.0612    9.6304    0.0000 C   0  0
   19.3361   10.0457    0.0000 C   0  0
   18.6110    9.6304    0.0000 C   0  0
   17.8860   10.0457    0.0000 C   0  0
   17.1609   10.0457    0.0000 C   0  0
   16.4358    9.6304    0.0000 C   0  0
   15.7108   10.0457    0.0000 C   0  0
   14.9857   10.0457    0.0000 C   0  0
   14.2607    9.6304    0.0000 C   0  0
   13.5356   10.0457    0.0000 C   0  0
   12.8105   10.0457    0.0000 C   0  0
   12.0855    9.6304    0.0000 C   0  0
   11.3604   10.0457    0.0000 C   0  0
   10.6353   10.0457    0.0000 C   0  0
    9.9103    9.6304    0.0000 C   0  0
    9.1852   10.0457    0.0000 C   0  0
    8.4602   10.0457    0.0000 C   0  0
    7.7351    9.6304    0.0000 C   0  0
    7.0100   10.0457    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011897

> <Synonyms>
LMGL03011897

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011897

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24579

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6141    7.3763    0.0000 C   0  0
   20.8959    6.9629    0.0000 C   0  0  1  0  0  0
   20.1781    7.3763    0.0000 C   0  0
   19.4599    6.9629    0.0000 O   0  0
   18.7421    7.3763    0.0000 C   0  0
   18.7421    8.2061    0.0000 O   0  0
   20.4810    6.2449    0.0000 O   0  0
   19.7630    5.8300    0.0000 C   0  0
   19.7630    5.0000    0.0000 O   0  0
   19.0452    6.2449    0.0000 C   0  0
   18.0242    6.9629    0.0000 C   0  0
   21.6141    8.2054    0.0000 O   0  0
   22.2003    8.7917    0.0000 C   0  0
   22.2003    9.6208    0.0000 C   0  0
   22.9183    8.3771    0.0000 O   0  0
   18.3217    5.8300    0.0000 C   0  0
   17.5981    6.2449    0.0000 C   0  0
   16.8746    5.8300    0.0000 C   0  0
   16.1510    6.2449    0.0000 C   0  0
   15.4274    5.8300    0.0000 C   0  0
   14.7039    6.2449    0.0000 C   0  0
   13.9803    5.8300    0.0000 C   0  0
   13.2567    6.2449    0.0000 C   0  0
   12.5332    5.8300    0.0000 C   0  0
   11.8096    6.2449    0.0000 C   0  0
   11.0860    5.8300    0.0000 C   0  0
   10.3625    6.2449    0.0000 C   0  0
    9.6389    5.8300    0.0000 C   0  0
    8.9153    6.2449    0.0000 C   0  0
    8.1917    5.8300    0.0000 C   0  0
    7.4682    6.2449    0.0000 C   0  0
    6.7446    5.8300    0.0000 C   0  0
    6.0210    6.2449    0.0000 C   0  0
   17.3007    7.3763    0.0000 C   0  0
   16.5771    6.9629    0.0000 C   0  0
   15.8535    7.3763    0.0000 C   0  0
   15.1300    6.9629    0.0000 C   0  0
   14.4064    7.3763    0.0000 C   0  0
   13.6828    6.9629    0.0000 C   0  0
   12.9593    7.3763    0.0000 C   0  0
   12.2357    6.9629    0.0000 C   0  0
   11.5121    7.3763    0.0000 C   0  0
   10.7886    6.9629    0.0000 C   0  0
   10.0650    7.3763    0.0000 C   0  0
    9.3414    6.9629    0.0000 C   0  0
    8.6178    7.3763    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3763    0.0000 C   0  0
    6.4471    6.9629    0.0000 C   0  0
    5.7236    7.3763    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4773   10.0353    0.0000 C   0  0
   20.7537    9.6209    0.0000 C   0  0
   20.0301   10.0353    0.0000 C   0  0
   19.3066    9.6209    0.0000 C   0  0
   18.5830   10.0353    0.0000 C   0  0
   17.8594   10.0353    0.0000 C   0  0
   17.1359    9.6209    0.0000 C   0  0
   16.4123   10.0353    0.0000 C   0  0
   15.6887   10.0353    0.0000 C   0  0
   14.9652    9.6209    0.0000 C   0  0
   14.2416   10.0353    0.0000 C   0  0
   13.5180   10.0353    0.0000 C   0  0
   12.7945    9.6209    0.0000 C   0  0
   12.0709   10.0353    0.0000 C   0  0
   11.3473   10.0353    0.0000 C   0  0
   10.6237    9.6209    0.0000 C   0  0
    9.9002   10.0353    0.0000 C   0  0
    9.1766   10.0353    0.0000 C   0  0
    8.4530    9.6209    0.0000 C   0  0
    7.7295   10.0353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011898

> <Synonyms>
LMGL03011898

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011898

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24580

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1781    7.3956    0.0000 C   0  0
   21.4541    6.9788    0.0000 C   0  0  1  0  0  0
   20.7305    7.3956    0.0000 C   0  0
   20.0065    6.9788    0.0000 O   0  0
   19.2829    7.3956    0.0000 C   0  0
   19.2829    8.2321    0.0000 O   0  0
   21.0358    6.2550    0.0000 O   0  0
   20.3121    5.8367    0.0000 C   0  0
   20.3121    5.0000    0.0000 O   0  0
   19.5884    6.2550    0.0000 C   0  0
   18.5591    6.9788    0.0000 C   0  0
   22.1781    8.2314    0.0000 O   0  0
   22.7690    8.8224    0.0000 C   0  0
   22.7690    9.6582    0.0000 C   0  0
   23.4929    8.4044    0.0000 O   0  0
   18.8591    5.8367    0.0000 C   0  0
   18.1297    6.2550    0.0000 C   0  0
   17.4003    5.8367    0.0000 C   0  0
   16.6708    6.2550    0.0000 C   0  0
   15.9414    5.8367    0.0000 C   0  0
   15.2120    6.2550    0.0000 C   0  0
   14.4825    5.8367    0.0000 C   0  0
   13.7531    6.2550    0.0000 C   0  0
   13.0237    6.2550    0.0000 C   0  0
   12.2943    5.8367    0.0000 C   0  0
   11.5648    6.2550    0.0000 C   0  0
   10.8354    6.2550    0.0000 C   0  0
   10.1060    5.8367    0.0000 C   0  0
    9.3766    6.2550    0.0000 C   0  0
    8.6471    6.2550    0.0000 C   0  0
    7.9177    5.8367    0.0000 C   0  0
    7.1883    6.2550    0.0000 C   0  0
    6.4589    5.8367    0.0000 C   0  0
    5.7294    6.2550    0.0000 C   0  0
    5.0000    5.8367    0.0000 C   0  0
   17.8298    7.3956    0.0000 C   0  0
   17.1004    6.9788    0.0000 C   0  0
   16.3710    7.3956    0.0000 C   0  0
   15.6415    6.9788    0.0000 C   0  0
   14.9121    7.3956    0.0000 C   0  0
   14.1827    6.9788    0.0000 C   0  0
   13.4532    7.3956    0.0000 C   0  0
   12.7238    6.9788    0.0000 C   0  0
   11.9944    7.3956    0.0000 C   0  0
   11.2650    6.9788    0.0000 C   0  0
   10.5355    7.3956    0.0000 C   0  0
    9.8061    6.9788    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
   22.0402   10.0761    0.0000 C   0  0
   21.3108    9.6583    0.0000 C   0  0
   20.5814    9.6583    0.0000 C   0  0
   19.8519   10.0761    0.0000 C   0  0
   19.1225    9.6583    0.0000 C   0  0
   18.3931    9.6583    0.0000 C   0  0
   17.6637   10.0761    0.0000 C   0  0
   16.9342    9.6583    0.0000 C   0  0
   16.2048    9.6583    0.0000 C   0  0
   15.4754   10.0761    0.0000 C   0  0
   14.7460    9.6583    0.0000 C   0  0
   14.0165    9.6583    0.0000 C   0  0
   13.2871   10.0761    0.0000 C   0  0
   12.5577    9.6583    0.0000 C   0  0
   11.8282    9.6583    0.0000 C   0  0
   11.0988   10.0761    0.0000 C   0  0
   10.3694    9.6583    0.0000 C   0  0
    9.6400    9.6583    0.0000 C   0  0
    8.9105   10.0761    0.0000 C   0  0
    8.1811    9.6583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011899

> <Synonyms>
LMGL03011899

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011899

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24581

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1443    7.3908    0.0000 C   0  0
   21.4218    6.9749    0.0000 C   0  0  1  0  0  0
   20.6996    7.3908    0.0000 C   0  0
   19.9770    6.9749    0.0000 O   0  0
   19.2548    7.3908    0.0000 C   0  0
   19.2548    8.2257    0.0000 O   0  0
   21.0043    6.2526    0.0000 O   0  0
   20.2820    5.8351    0.0000 C   0  0
   20.2820    5.0000    0.0000 O   0  0
   19.5597    6.2526    0.0000 C   0  0
   18.5325    6.9749    0.0000 C   0  0
   22.1443    8.2250    0.0000 O   0  0
   22.7341    8.8149    0.0000 C   0  0
   22.7341    9.6490    0.0000 C   0  0
   23.4565    8.3977    0.0000 O   0  0
   18.8319    5.8351    0.0000 C   0  0
   18.1039    6.2526    0.0000 C   0  0
   17.3759    5.8351    0.0000 C   0  0
   16.6479    6.2526    0.0000 C   0  0
   15.9199    5.8351    0.0000 C   0  0
   15.1919    6.2526    0.0000 C   0  0
   14.4639    5.8351    0.0000 C   0  0
   13.7359    6.2526    0.0000 C   0  0
   13.0079    5.8351    0.0000 C   0  0
   12.2799    6.2526    0.0000 C   0  0
   11.5519    5.8351    0.0000 C   0  0
   10.8239    5.8351    0.0000 C   0  0
   10.0959    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   17.8046    7.3908    0.0000 C   0  0
   17.0766    6.9749    0.0000 C   0  0
   16.3486    7.3908    0.0000 C   0  0
   15.6206    6.9749    0.0000 C   0  0
   14.8926    7.3908    0.0000 C   0  0
   14.1646    6.9749    0.0000 C   0  0
   13.4366    7.3908    0.0000 C   0  0
   12.7086    7.3908    0.0000 C   0  0
   11.9806    6.9749    0.0000 C   0  0
   11.2526    7.3908    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3908    0.0000 C   0  0
    9.0687    6.9749    0.0000 C   0  0
    8.3407    7.3908    0.0000 C   0  0
   22.0067   10.0661    0.0000 C   0  0
   21.2787    9.6491    0.0000 C   0  0
   20.5507    9.6491    0.0000 C   0  0
   19.8227   10.0661    0.0000 C   0  0
   19.0947    9.6491    0.0000 C   0  0
   18.3667    9.6491    0.0000 C   0  0
   17.6388   10.0661    0.0000 C   0  0
   16.9108    9.6491    0.0000 C   0  0
   16.1828    9.6491    0.0000 C   0  0
   15.4548   10.0661    0.0000 C   0  0
   14.7268    9.6491    0.0000 C   0  0
   13.9988    9.6491    0.0000 C   0  0
   13.2708   10.0661    0.0000 C   0  0
   12.5428    9.6491    0.0000 C   0  0
   11.8148    9.6491    0.0000 C   0  0
   11.0868   10.0661    0.0000 C   0  0
   10.3588    9.6491    0.0000 C   0  0
    9.6308    9.6491    0.0000 C   0  0
    8.9028   10.0661    0.0000 C   0  0
    8.1749    9.6491    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011900

> <Synonyms>
LMGL03011900

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011900

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24582

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0748    7.3812    0.0000 C   0  0
   21.3552    6.9669    0.0000 C   0  0  1  0  0  0
   20.6359    7.3812    0.0000 C   0  0
   19.9163    6.9669    0.0000 O   0  0
   19.1970    7.3812    0.0000 C   0  0
   19.1970    8.2126    0.0000 O   0  0
   20.9394    6.2475    0.0000 O   0  0
   20.2200    5.8317    0.0000 C   0  0
   20.2200    5.0000    0.0000 O   0  0
   19.5007    6.2475    0.0000 C   0  0
   18.4776    6.9669    0.0000 C   0  0
   22.0748    8.2119    0.0000 O   0  0
   22.6622    8.7994    0.0000 C   0  0
   22.6622    9.6302    0.0000 C   0  0
   23.3817    8.3839    0.0000 O   0  0
   18.7758    5.8317    0.0000 C   0  0
   18.0507    6.2475    0.0000 C   0  0
   17.3257    5.8317    0.0000 C   0  0
   16.6006    6.2475    0.0000 C   0  0
   15.8756    5.8317    0.0000 C   0  0
   15.1506    6.2475    0.0000 C   0  0
   14.4255    5.8317    0.0000 C   0  0
   13.7005    6.2475    0.0000 C   0  0
   12.9754    5.8317    0.0000 C   0  0
   12.2504    6.2475    0.0000 C   0  0
   11.5254    5.8317    0.0000 C   0  0
   10.8003    6.2475    0.0000 C   0  0
   10.0753    5.8317    0.0000 C   0  0
    9.3502    6.2475    0.0000 C   0  0
    8.6252    5.8317    0.0000 C   0  0
    7.9002    6.2475    0.0000 C   0  0
    7.1751    5.8317    0.0000 C   0  0
    6.4501    6.2475    0.0000 C   0  0
    5.7250    5.8317    0.0000 C   0  0
    5.0000    6.2475    0.0000 C   0  0
   17.7527    7.3812    0.0000 C   0  0
   17.0276    6.9669    0.0000 C   0  0
   16.3026    7.3812    0.0000 C   0  0
   15.5775    6.9669    0.0000 C   0  0
   14.8525    7.3812    0.0000 C   0  0
   14.1275    6.9669    0.0000 C   0  0
   13.4024    7.3812    0.0000 C   0  0
   12.6774    6.9669    0.0000 C   0  0
   11.9523    7.3812    0.0000 C   0  0
   11.2273    6.9669    0.0000 C   0  0
   10.5022    7.3812    0.0000 C   0  0
    9.7772    6.9669    0.0000 C   0  0
    9.0522    7.3812    0.0000 C   0  0
    8.3271    6.9669    0.0000 C   0  0
    7.6021    7.3812    0.0000 C   0  0
   21.9377   10.0456    0.0000 C   0  0
   21.2127    9.6303    0.0000 C   0  0
   20.4877    9.6303    0.0000 C   0  0
   19.7626   10.0456    0.0000 C   0  0
   19.0376    9.6303    0.0000 C   0  0
   18.3125    9.6303    0.0000 C   0  0
   17.5875   10.0456    0.0000 C   0  0
   16.8625    9.6303    0.0000 C   0  0
   16.1374    9.6303    0.0000 C   0  0
   15.4124   10.0456    0.0000 C   0  0
   14.6873    9.6303    0.0000 C   0  0
   13.9623    9.6303    0.0000 C   0  0
   13.2373   10.0456    0.0000 C   0  0
   12.5122    9.6303    0.0000 C   0  0
   11.7872    9.6303    0.0000 C   0  0
   11.0621   10.0456    0.0000 C   0  0
   10.3371    9.6303    0.0000 C   0  0
    9.6121    9.6303    0.0000 C   0  0
    8.8870   10.0456    0.0000 C   0  0
    8.1620    9.6303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011901

> <Synonyms>
LMGL03011901

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011901

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24583

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.3845    7.3862    0.0000 C   0  0
   20.6634    6.9711    0.0000 C   0  0  1  0  0  0
   19.9426    7.3862    0.0000 C   0  0
   19.2214    6.9711    0.0000 O   0  0
   18.5006    7.3862    0.0000 C   0  0
   18.5006    8.2195    0.0000 O   0  0
   20.2467    6.2501    0.0000 O   0  0
   19.5258    5.8335    0.0000 C   0  0
   19.5258    5.0000    0.0000 O   0  0
   18.8050    6.2501    0.0000 C   0  0
   17.7797    6.9711    0.0000 C   0  0
   21.3845    8.2188    0.0000 O   0  0
   21.9732    8.8075    0.0000 C   0  0
   21.9732    9.6400    0.0000 C   0  0
   22.6942    8.3911    0.0000 O   0  0
   18.0785    5.8335    0.0000 C   0  0
   17.3519    6.2501    0.0000 C   0  0
   16.6253    5.8335    0.0000 C   0  0
   15.8987    6.2501    0.0000 C   0  0
   15.1722    5.8335    0.0000 C   0  0
   14.4456    6.2501    0.0000 C   0  0
   13.7190    5.8335    0.0000 C   0  0
   12.9924    6.2501    0.0000 C   0  0
   12.2658    5.8335    0.0000 C   0  0
   11.5392    6.2501    0.0000 C   0  0
   10.8127    5.8335    0.0000 C   0  0
   10.0861    6.2501    0.0000 C   0  0
    9.3595    5.8335    0.0000 C   0  0
    8.6329    6.2501    0.0000 C   0  0
    7.9063    5.8335    0.0000 C   0  0
    7.1797    6.2501    0.0000 C   0  0
    6.4532    5.8335    0.0000 C   0  0
    5.7266    6.2501    0.0000 C   0  0
    5.0000    5.8335    0.0000 C   0  0
   17.0532    7.3862    0.0000 C   0  0
   16.3266    6.9711    0.0000 C   0  0
   15.6000    7.3862    0.0000 C   0  0
   14.8734    6.9711    0.0000 C   0  0
   14.1469    7.3862    0.0000 C   0  0
   13.4203    6.9711    0.0000 C   0  0
   12.6937    7.3862    0.0000 C   0  0
   11.9671    7.3862    0.0000 C   0  0
   11.2405    6.9711    0.0000 C   0  0
   10.5140    7.3862    0.0000 C   0  0
    9.7874    6.9711    0.0000 C   0  0
    9.0608    7.3862    0.0000 C   0  0
    8.3342    6.9711    0.0000 C   0  0
    7.6076    7.3862    0.0000 C   0  0
    6.8810    6.9711    0.0000 C   0  0
   21.2472   10.0563    0.0000 C   0  0
   20.5206    9.6401    0.0000 C   0  0
   19.7940    9.6401    0.0000 C   0  0
   19.0674   10.0563    0.0000 C   0  0
   18.3409    9.6401    0.0000 C   0  0
   17.6143    9.6401    0.0000 C   0  0
   16.8877   10.0563    0.0000 C   0  0
   16.1611    9.6401    0.0000 C   0  0
   15.4345    9.6401    0.0000 C   0  0
   14.7079   10.0563    0.0000 C   0  0
   13.9814    9.6401    0.0000 C   0  0
   13.2548    9.6401    0.0000 C   0  0
   12.5282   10.0563    0.0000 C   0  0
   11.8016    9.6401    0.0000 C   0  0
   11.0750    9.6401    0.0000 C   0  0
   10.3485   10.0563    0.0000 C   0  0
    9.6219    9.6401    0.0000 C   0  0
    8.8953    9.6401    0.0000 C   0  0
    8.1687   10.0563    0.0000 C   0  0
    7.4421    9.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011902

> <Synonyms>
LMGL03011902

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011902

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24584

> <Molecular_Formula>
C63H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.81459

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.8494    7.4154    0.0000 C   0  0
   20.1195    6.9952    0.0000 C   0  0  1  0  0  0
   19.3898    7.4154    0.0000 C   0  0
   18.6599    6.9952    0.0000 O   0  0
   17.9302    7.4154    0.0000 C   0  0
   17.9302    8.2588    0.0000 O   0  0
   19.6977    6.2654    0.0000 O   0  0
   18.9680    5.8436    0.0000 C   0  0
   18.9680    5.0000    0.0000 O   0  0
   18.2383    6.2654    0.0000 C   0  0
   17.2005    6.9952    0.0000 C   0  0
   20.8494    8.2581    0.0000 O   0  0
   21.4453    8.8541    0.0000 C   0  0
   21.4453    9.6968    0.0000 C   0  0
   22.1751    8.4326    0.0000 O   0  0
   17.5030    5.8436    0.0000 C   0  0
   16.7675    6.2654    0.0000 C   0  0
   16.0320    5.8436    0.0000 C   0  0
   15.2966    5.8436    0.0000 C   0  0
   14.5611    6.2654    0.0000 C   0  0
   13.8256    5.8436    0.0000 C   0  0
   13.0902    5.8436    0.0000 C   0  0
   12.3547    6.2654    0.0000 C   0  0
   11.6192    5.8436    0.0000 C   0  0
   10.8837    5.8436    0.0000 C   0  0
   10.1483    6.2654    0.0000 C   0  0
    9.4128    5.8436    0.0000 C   0  0
    8.6773    5.8436    0.0000 C   0  0
    7.9419    6.2654    0.0000 C   0  0
    7.2064    5.8436    0.0000 C   0  0
    6.4709    5.8436    0.0000 C   0  0
    5.7355    6.2654    0.0000 C   0  0
    5.0000    5.8436    0.0000 C   0  0
   16.4651    7.4154    0.0000 C   0  0
   15.7297    6.9952    0.0000 C   0  0
   14.9942    7.4154    0.0000 C   0  0
   14.2587    6.9952    0.0000 C   0  0
   13.5233    7.4154    0.0000 C   0  0
   12.7878    6.9952    0.0000 C   0  0
   12.0523    7.4154    0.0000 C   0  0
   11.3169    7.4154    0.0000 C   0  0
   10.5814    6.9952    0.0000 C   0  0
    9.8459    7.4154    0.0000 C   0  0
    9.1105    7.4154    0.0000 C   0  0
    8.3750    6.9952    0.0000 C   0  0
    7.6395    7.4154    0.0000 C   0  0
    6.9040    6.9952    0.0000 C   0  0
    6.1686    7.4154    0.0000 C   0  0
   20.7104   10.1181    0.0000 C   0  0
   19.9750    9.6969    0.0000 C   0  0
   19.2395    9.6969    0.0000 C   0  0
   18.5040   10.1181    0.0000 C   0  0
   17.7685    9.6969    0.0000 C   0  0
   17.0331    9.6969    0.0000 C   0  0
   16.2976   10.1181    0.0000 C   0  0
   15.5621    9.6969    0.0000 C   0  0
   14.8267    9.6969    0.0000 C   0  0
   14.0912   10.1181    0.0000 C   0  0
   13.3557    9.6969    0.0000 C   0  0
   12.6203    9.6969    0.0000 C   0  0
   11.8848   10.1181    0.0000 C   0  0
   11.1493    9.6969    0.0000 C   0  0
   10.4139    9.6969    0.0000 C   0  0
    9.6784   10.1181    0.0000 C   0  0
    8.9429    9.6969    0.0000 C   0  0
    8.2075    9.6969    0.0000 C   0  0
    7.4720   10.1181    0.0000 C   0  0
    6.7365    9.6969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 14 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011903

> <Synonyms>
LMGL03011903

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011903

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24585

> <Molecular_Formula>
C62H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.70504

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7505    7.4003    0.0000 C   0  0
   20.0251    6.9827    0.0000 C   0  0  1  0  0  0
   19.3000    7.4003    0.0000 C   0  0
   18.5746    6.9827    0.0000 O   0  0
   17.8495    7.4003    0.0000 C   0  0
   17.8495    8.2385    0.0000 O   0  0
   19.6060    6.2575    0.0000 O   0  0
   18.8808    5.8384    0.0000 C   0  0
   18.8808    5.0000    0.0000 O   0  0
   18.1557    6.2575    0.0000 C   0  0
   17.1243    6.9827    0.0000 C   0  0
   20.7505    8.2378    0.0000 O   0  0
   21.3426    8.8300    0.0000 C   0  0
   21.3426    9.6675    0.0000 C   0  0
   22.0679    8.4112    0.0000 O   0  0
   17.4249    5.8384    0.0000 C   0  0
   16.6940    6.2575    0.0000 C   0  0
   15.9632    5.8384    0.0000 C   0  0
   15.2323    5.8384    0.0000 C   0  0
   14.5014    6.2575    0.0000 C   0  0
   13.7705    5.8384    0.0000 C   0  0
   13.0396    5.8384    0.0000 C   0  0
   12.3088    6.2575    0.0000 C   0  0
   11.5779    5.8384    0.0000 C   0  0
   10.8470    5.8384    0.0000 C   0  0
   10.1161    6.2575    0.0000 C   0  0
    9.3853    5.8384    0.0000 C   0  0
    8.6544    5.8384    0.0000 C   0  0
    7.9235    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4618    6.2575    0.0000 C   0  0
    5.7309    5.8384    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   16.3936    7.4003    0.0000 C   0  0
   15.6627    6.9827    0.0000 C   0  0
   14.9318    7.4003    0.0000 C   0  0
   14.2009    6.9827    0.0000 C   0  0
   13.4701    7.4003    0.0000 C   0  0
   12.7392    6.9827    0.0000 C   0  0
   12.0083    7.4003    0.0000 C   0  0
   11.2774    6.9827    0.0000 C   0  0
   10.5465    7.4003    0.0000 C   0  0
    9.8157    6.9827    0.0000 C   0  0
    9.0848    7.4003    0.0000 C   0  0
    8.3539    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8922    6.9827    0.0000 C   0  0
    6.1613    7.4003    0.0000 C   0  0
    5.4304    6.9827    0.0000 C   0  0
   20.6123   10.0862    0.0000 C   0  0
   19.8815    9.6676    0.0000 C   0  0
   19.1506    9.6676    0.0000 C   0  0
   18.4197   10.0862    0.0000 C   0  0
   17.6888    9.6676    0.0000 C   0  0
   16.9580    9.6676    0.0000 C   0  0
   16.2271   10.0862    0.0000 C   0  0
   15.4962    9.6676    0.0000 C   0  0
   14.7653    9.6676    0.0000 C   0  0
   14.0345   10.0862    0.0000 C   0  0
   13.3036    9.6676    0.0000 C   0  0
   12.5727    9.6676    0.0000 C   0  0
   11.8418   10.0862    0.0000 C   0  0
   11.1109    9.6676    0.0000 C   0  0
   10.3801    9.6676    0.0000 C   0  0
    9.6492   10.0862    0.0000 C   0  0
    8.9183    9.6676    0.0000 C   0  0
    8.1874    9.6676    0.0000 C   0  0
    7.4566   10.0862    0.0000 C   0  0
    6.7257    9.6676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011904

> <Synonyms>
LMGL03011904

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011904

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24586

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7503    7.4003    0.0000 C   0  0
   20.0249    6.9827    0.0000 C   0  0  1  0  0  0
   19.2998    7.4003    0.0000 C   0  0
   18.5744    6.9827    0.0000 O   0  0
   17.8494    7.4003    0.0000 C   0  0
   17.8494    8.2385    0.0000 O   0  0
   19.6058    6.2575    0.0000 O   0  0
   18.8806    5.8384    0.0000 C   0  0
   18.8806    5.0000    0.0000 O   0  0
   18.1555    6.2575    0.0000 C   0  0
   17.1242    6.9827    0.0000 C   0  0
   20.7503    8.2377    0.0000 O   0  0
   21.3424    8.8299    0.0000 C   0  0
   21.3424    9.6674    0.0000 C   0  0
   22.0677    8.4111    0.0000 O   0  0
   17.4247    5.8384    0.0000 C   0  0
   16.6939    6.2575    0.0000 C   0  0
   15.9630    5.8384    0.0000 C   0  0
   15.2321    6.2575    0.0000 C   0  0
   14.5013    5.8384    0.0000 C   0  0
   13.7704    6.2575    0.0000 C   0  0
   13.0395    6.2575    0.0000 C   0  0
   12.3087    5.8384    0.0000 C   0  0
   11.5778    6.2575    0.0000 C   0  0
   10.8469    6.2575    0.0000 C   0  0
   10.1161    5.8384    0.0000 C   0  0
    9.3852    6.2575    0.0000 C   0  0
    8.6543    6.2575    0.0000 C   0  0
    7.9235    5.8384    0.0000 C   0  0
    7.1926    6.2575    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3934    7.4003    0.0000 C   0  0
   15.6625    6.9827    0.0000 C   0  0
   14.9317    7.4003    0.0000 C   0  0
   14.2008    6.9827    0.0000 C   0  0
   13.4699    7.4003    0.0000 C   0  0
   12.7391    6.9827    0.0000 C   0  0
   12.0082    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5465    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0847    6.9827    0.0000 C   0  0
    8.3539    7.4003    0.0000 C   0  0
    7.6230    6.9827    0.0000 C   0  0
    6.8921    7.4003    0.0000 C   0  0
    6.1613    6.9827    0.0000 C   0  0
    5.4304    7.4003    0.0000 C   0  0
   20.6121   10.0861    0.0000 C   0  0
   19.8813    9.6675    0.0000 C   0  0
   19.1504    9.6675    0.0000 C   0  0
   18.4195   10.0861    0.0000 C   0  0
   17.6887    9.6675    0.0000 C   0  0
   16.9578    9.6675    0.0000 C   0  0
   16.2269   10.0861    0.0000 C   0  0
   15.4961    9.6675    0.0000 C   0  0
   14.7652    9.6675    0.0000 C   0  0
   14.0343   10.0861    0.0000 C   0  0
   13.3035    9.6675    0.0000 C   0  0
   12.5726    9.6675    0.0000 C   0  0
   11.8417   10.0861    0.0000 C   0  0
   11.1109    9.6675    0.0000 C   0  0
   10.3800    9.6675    0.0000 C   0  0
    9.6491   10.0861    0.0000 C   0  0
    8.9183    9.6675    0.0000 C   0  0
    8.1874    9.6675    0.0000 C   0  0
    7.4565   10.0861    0.0000 C   0  0
    6.7257    9.6675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011905

> <Synonyms>
LMGL03011905

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011905

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24587

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7501    7.4003    0.0000 C   0  0
   20.0247    6.9827    0.0000 C   0  0  1  0  0  0
   19.2996    7.4003    0.0000 C   0  0
   18.5743    6.9827    0.0000 O   0  0
   17.8492    7.4003    0.0000 C   0  0
   17.8492    8.2384    0.0000 O   0  0
   19.6056    6.2575    0.0000 O   0  0
   18.8804    5.8384    0.0000 C   0  0
   18.8804    5.0000    0.0000 O   0  0
   18.1553    6.2575    0.0000 C   0  0
   17.1240    6.9827    0.0000 C   0  0
   20.7501    8.2377    0.0000 O   0  0
   21.3422    8.8299    0.0000 C   0  0
   21.3422    9.6673    0.0000 C   0  0
   22.0675    8.4111    0.0000 O   0  0
   17.4246    5.8384    0.0000 C   0  0
   16.6937    6.2575    0.0000 C   0  0
   15.9629    5.8384    0.0000 C   0  0
   15.2320    6.2575    0.0000 C   0  0
   14.5011    5.8384    0.0000 C   0  0
   13.7703    6.2575    0.0000 C   0  0
   13.0394    5.8384    0.0000 C   0  0
   12.3086    6.2575    0.0000 C   0  0
   11.5777    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3851    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8384    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   16.3933    7.4003    0.0000 C   0  0
   15.6624    6.9827    0.0000 C   0  0
   14.9315    7.4003    0.0000 C   0  0
   14.2007    6.9827    0.0000 C   0  0
   13.4698    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0081    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5464    6.9827    0.0000 C   0  0
    9.8155    7.4003    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3538    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8921    6.9827    0.0000 C   0  0
    6.1613    7.4003    0.0000 C   0  0
    5.4304    6.9827    0.0000 C   0  0
   20.6119   10.0861    0.0000 C   0  0
   19.8811    9.6674    0.0000 C   0  0
   19.1502    9.6674    0.0000 C   0  0
   18.4194   10.0861    0.0000 C   0  0
   17.6885    9.6674    0.0000 C   0  0
   16.9576    9.6674    0.0000 C   0  0
   16.2268   10.0861    0.0000 C   0  0
   15.4959    9.6674    0.0000 C   0  0
   14.7651    9.6674    0.0000 C   0  0
   14.0342   10.0861    0.0000 C   0  0
   13.3034    9.6674    0.0000 C   0  0
   12.5725    9.6674    0.0000 C   0  0
   11.8416   10.0861    0.0000 C   0  0
   11.1108    9.6674    0.0000 C   0  0
   10.3799    9.6674    0.0000 C   0  0
    9.6491   10.0861    0.0000 C   0  0
    8.9182    9.6674    0.0000 C   0  0
    8.1874    9.6674    0.0000 C   0  0
    7.4565   10.0861    0.0000 C   0  0
    6.7256    9.6674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011906

> <Synonyms>
LMGL03011906

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011906

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24588

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7499    7.4002    0.0000 C   0  0
   20.0245    6.9826    0.0000 C   0  0  1  0  0  0
   19.2994    7.4002    0.0000 C   0  0
   18.5741    6.9826    0.0000 O   0  0
   17.8490    7.4002    0.0000 C   0  0
   17.8490    8.2384    0.0000 O   0  0
   19.6054    6.2575    0.0000 O   0  0
   18.8802    5.8383    0.0000 C   0  0
   18.8802    5.0000    0.0000 O   0  0
   18.1552    6.2575    0.0000 C   0  0
   17.1239    6.9826    0.0000 C   0  0
   20.7499    8.2377    0.0000 O   0  0
   21.3420    8.8298    0.0000 C   0  0
   21.3420    9.6673    0.0000 C   0  0
   22.0672    8.4110    0.0000 O   0  0
   17.4244    5.8383    0.0000 C   0  0
   16.6936    6.2575    0.0000 C   0  0
   15.9627    5.8383    0.0000 C   0  0
   15.2319    6.2575    0.0000 C   0  0
   14.5010    5.8383    0.0000 C   0  0
   13.7702    6.2575    0.0000 C   0  0
   13.0393    5.8383    0.0000 C   0  0
   12.3085    6.2575    0.0000 C   0  0
   11.5776    5.8383    0.0000 C   0  0
   10.8468    5.8383    0.0000 C   0  0
   10.1159    6.2575    0.0000 C   0  0
    9.3851    5.8383    0.0000 C   0  0
    8.6542    6.2575    0.0000 C   0  0
    7.9234    5.8383    0.0000 C   0  0
    7.1925    6.2575    0.0000 C   0  0
    6.4617    5.8383    0.0000 C   0  0
    5.7308    6.2575    0.0000 C   0  0
    5.0000    5.8383    0.0000 C   0  0
   16.3931    7.4002    0.0000 C   0  0
   15.6623    6.9826    0.0000 C   0  0
   14.9314    7.4002    0.0000 C   0  0
   14.2006    6.9826    0.0000 C   0  0
   13.4697    7.4002    0.0000 C   0  0
   12.7389    6.9826    0.0000 C   0  0
   12.0080    7.4002    0.0000 C   0  0
   11.2772    7.4002    0.0000 C   0  0
   10.5463    6.9826    0.0000 C   0  0
    9.8155    7.4002    0.0000 C   0  0
    9.0846    7.4002    0.0000 C   0  0
    8.3538    6.9826    0.0000 C   0  0
    7.6229    7.4002    0.0000 C   0  0
    6.8921    7.4002    0.0000 C   0  0
    6.1612    6.9826    0.0000 C   0  0
    5.4304    7.4002    0.0000 C   0  0
   20.6117   10.0860    0.0000 C   0  0
   19.8809    9.6674    0.0000 C   0  0
   19.1500    9.6674    0.0000 C   0  0
   18.4192   10.0860    0.0000 C   0  0
   17.6883    9.6674    0.0000 C   0  0
   16.9575    9.6674    0.0000 C   0  0
   16.2266   10.0860    0.0000 C   0  0
   15.4958    9.6674    0.0000 C   0  0
   14.7649    9.6674    0.0000 C   0  0
   14.0341   10.0860    0.0000 C   0  0
   13.3032    9.6674    0.0000 C   0  0
   12.5724    9.6674    0.0000 C   0  0
   11.8415   10.0860    0.0000 C   0  0
   11.1107    9.6674    0.0000 C   0  0
   10.3799    9.6674    0.0000 C   0  0
    9.6490   10.0860    0.0000 C   0  0
    8.9182    9.6674    0.0000 C   0  0
    8.1873    9.6674    0.0000 C   0  0
    7.4565   10.0860    0.0000 C   0  0
    6.7256    9.6674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011907

> <Synonyms>
LMGL03011907

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011907

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24589

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9232    7.3812    0.0000 C   0  0
   20.2036    6.9669    0.0000 C   0  0  1  0  0  0
   19.4843    7.3812    0.0000 C   0  0
   18.7646    6.9669    0.0000 O   0  0
   18.0453    7.3812    0.0000 C   0  0
   18.0453    8.2127    0.0000 O   0  0
   19.7878    6.2475    0.0000 O   0  0
   19.0684    5.8317    0.0000 C   0  0
   19.0684    5.0000    0.0000 O   0  0
   18.3490    6.2475    0.0000 C   0  0
   17.3259    6.9669    0.0000 C   0  0
   20.9232    8.2120    0.0000 O   0  0
   21.5106    8.7995    0.0000 C   0  0
   21.5106    9.6303    0.0000 C   0  0
   22.2301    8.3840    0.0000 O   0  0
   17.6241    5.8317    0.0000 C   0  0
   16.8990    6.2475    0.0000 C   0  0
   16.1740    5.8317    0.0000 C   0  0
   15.4489    6.2475    0.0000 C   0  0
   14.7238    5.8317    0.0000 C   0  0
   13.9988    6.2475    0.0000 C   0  0
   13.2737    5.8317    0.0000 C   0  0
   12.5487    6.2475    0.0000 C   0  0
   11.8236    5.8317    0.0000 C   0  0
   11.0986    6.2475    0.0000 C   0  0
   10.3735    5.8317    0.0000 C   0  0
    9.6484    6.2475    0.0000 C   0  0
    8.9234    5.8317    0.0000 C   0  0
    8.1983    6.2475    0.0000 C   0  0
    7.4733    5.8317    0.0000 C   0  0
    6.7482    6.2475    0.0000 C   0  0
    6.0231    5.8317    0.0000 C   0  0
    5.2981    6.2475    0.0000 C   0  0
   16.6009    7.3812    0.0000 C   0  0
   15.8759    6.9669    0.0000 C   0  0
   15.1508    7.3812    0.0000 C   0  0
   14.4258    6.9669    0.0000 C   0  0
   13.7007    7.3812    0.0000 C   0  0
   12.9756    6.9669    0.0000 C   0  0
   12.2506    7.3812    0.0000 C   0  0
   11.5255    6.9669    0.0000 C   0  0
   10.8005    7.3812    0.0000 C   0  0
   10.0754    6.9669    0.0000 C   0  0
    9.3504    7.3812    0.0000 C   0  0
    8.6253    6.9669    0.0000 C   0  0
    7.9002    7.3812    0.0000 C   0  0
    7.1752    6.9669    0.0000 C   0  0
    6.4501    7.3812    0.0000 C   0  0
    5.7251    6.9669    0.0000 C   0  0
    5.0000    7.3812    0.0000 C   0  0
   20.7861   10.0457    0.0000 C   0  0
   20.0611    9.6304    0.0000 C   0  0
   19.3360    9.6304    0.0000 C   0  0
   18.6110   10.0457    0.0000 C   0  0
   17.8859    9.6304    0.0000 C   0  0
   17.1609    9.6304    0.0000 C   0  0
   16.4358   10.0457    0.0000 C   0  0
   15.7107    9.6304    0.0000 C   0  0
   14.9857    9.6304    0.0000 C   0  0
   14.2606   10.0457    0.0000 C   0  0
   13.5356    9.6304    0.0000 C   0  0
   12.8105    9.6304    0.0000 C   0  0
   12.0854   10.0457    0.0000 C   0  0
   11.3604    9.6304    0.0000 C   0  0
   10.6353    9.6304    0.0000 C   0  0
    9.9103   10.0457    0.0000 C   0  0
    9.1852    9.6304    0.0000 C   0  0
    8.4601    9.6304    0.0000 C   0  0
    7.7351   10.0457    0.0000 C   0  0
    7.0100    9.6304    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011908

> <Synonyms>
LMGL03011908

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011908

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24590

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8809    7.4145    0.0000 C   0  0
   21.1512    6.9944    0.0000 C   0  0  1  0  0  0
   20.4218    7.4145    0.0000 C   0  0
   19.6922    6.9944    0.0000 O   0  0
   18.9628    7.4145    0.0000 C   0  0
   18.9628    8.2576    0.0000 O   0  0
   20.7296    6.2649    0.0000 O   0  0
   20.0001    5.8433    0.0000 C   0  0
   20.0001    5.0000    0.0000 O   0  0
   19.2708    6.2649    0.0000 C   0  0
   18.2333    6.9944    0.0000 C   0  0
   21.8809    8.2569    0.0000 O   0  0
   22.4765    8.8526    0.0000 C   0  0
   22.4765    9.6950    0.0000 C   0  0
   23.2061    8.4313    0.0000 O   0  0
   18.5357    5.8433    0.0000 C   0  0
   17.8005    6.2649    0.0000 C   0  0
   17.0653    5.8433    0.0000 C   0  0
   16.3301    5.8433    0.0000 C   0  0
   15.5949    6.2649    0.0000 C   0  0
   14.8597    5.8433    0.0000 C   0  0
   14.1245    5.8433    0.0000 C   0  0
   13.3893    6.2649    0.0000 C   0  0
   12.6541    5.8433    0.0000 C   0  0
   11.9190    5.8433    0.0000 C   0  0
   11.1838    6.2649    0.0000 C   0  0
   10.4486    5.8433    0.0000 C   0  0
    9.7134    5.8433    0.0000 C   0  0
    8.9782    6.2649    0.0000 C   0  0
    8.2430    5.8433    0.0000 C   0  0
    7.5078    5.8433    0.0000 C   0  0
    6.7726    6.2649    0.0000 C   0  0
    6.0374    5.8433    0.0000 C   0  0
   17.4982    7.4145    0.0000 C   0  0
   16.7630    6.9944    0.0000 C   0  0
   16.0279    7.4145    0.0000 C   0  0
   15.2927    6.9944    0.0000 C   0  0
   14.5575    7.4145    0.0000 C   0  0
   13.8223    6.9944    0.0000 C   0  0
   13.0871    6.9944    0.0000 C   0  0
   12.3519    7.4145    0.0000 C   0  0
   11.6167    6.9944    0.0000 C   0  0
   10.8815    6.9944    0.0000 C   0  0
   10.1463    7.4145    0.0000 C   0  0
    9.4111    6.9944    0.0000 C   0  0
    8.6760    6.9944    0.0000 C   0  0
    7.9408    7.4145    0.0000 C   0  0
    7.2056    6.9944    0.0000 C   0  0
    6.4704    7.4145    0.0000 C   0  0
    5.7352    6.9944    0.0000 C   0  0
    5.0000    7.4145    0.0000 C   0  0
   21.7419   10.1162    0.0000 C   0  0
   21.0067    9.6951    0.0000 C   0  0
   20.2715   10.1162    0.0000 C   0  0
   19.5363   10.1162    0.0000 C   0  0
   18.8012    9.6951    0.0000 C   0  0
   18.0660   10.1162    0.0000 C   0  0
   17.3308   10.1162    0.0000 C   0  0
   16.5956    9.6951    0.0000 C   0  0
   15.8604   10.1162    0.0000 C   0  0
   15.1252   10.1162    0.0000 C   0  0
   14.3900    9.6951    0.0000 C   0  0
   13.6548   10.1162    0.0000 C   0  0
   12.9196   10.1162    0.0000 C   0  0
   12.1844    9.6951    0.0000 C   0  0
   11.4493   10.1162    0.0000 C   0  0
   10.7141   10.1162    0.0000 C   0  0
    9.9789    9.6951    0.0000 C   0  0
    9.2437   10.1162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011909

> <Synonyms>
LMGL03011909

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011909

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24591

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.8807    7.4145    0.0000 C   0  0
   21.1510    6.9944    0.0000 C   0  0  1  0  0  0
   20.4216    7.4145    0.0000 C   0  0
   19.6920    6.9944    0.0000 O   0  0
   18.9626    7.4145    0.0000 C   0  0
   18.9626    8.2576    0.0000 O   0  0
   20.7294    6.2649    0.0000 O   0  0
   19.9999    5.8433    0.0000 C   0  0
   19.9999    5.0000    0.0000 O   0  0
   19.2706    6.2649    0.0000 C   0  0
   18.2331    6.9944    0.0000 C   0  0
   21.8807    8.2568    0.0000 O   0  0
   22.4763    8.8525    0.0000 C   0  0
   22.4763    9.6949    0.0000 C   0  0
   23.2058    8.4312    0.0000 O   0  0
   18.5355    5.8433    0.0000 C   0  0
   17.8003    6.2649    0.0000 C   0  0
   17.0651    5.8433    0.0000 C   0  0
   16.3299    5.8433    0.0000 C   0  0
   15.5948    6.2649    0.0000 C   0  0
   14.8596    5.8433    0.0000 C   0  0
   14.1244    5.8433    0.0000 C   0  0
   13.3892    6.2649    0.0000 C   0  0
   12.6540    5.8433    0.0000 C   0  0
   11.9189    5.8433    0.0000 C   0  0
   11.1837    6.2649    0.0000 C   0  0
   10.4485    5.8433    0.0000 C   0  0
    9.7133    5.8433    0.0000 C   0  0
    8.9781    6.2649    0.0000 C   0  0
    8.2430    5.8433    0.0000 C   0  0
    7.5078    6.2649    0.0000 C   0  0
    6.7726    5.8433    0.0000 C   0  0
    6.0374    6.2649    0.0000 C   0  0
   17.4981    7.4145    0.0000 C   0  0
   16.7629    6.9944    0.0000 C   0  0
   16.0277    7.4145    0.0000 C   0  0
   15.2925    7.4145    0.0000 C   0  0
   14.5573    6.9944    0.0000 C   0  0
   13.8222    7.4145    0.0000 C   0  0
   13.0870    7.4145    0.0000 C   0  0
   12.3518    6.9944    0.0000 C   0  0
   11.6166    7.4145    0.0000 C   0  0
   10.8814    7.4145    0.0000 C   0  0
   10.1463    6.9944    0.0000 C   0  0
    9.4111    7.4145    0.0000 C   0  0
    8.6759    7.4145    0.0000 C   0  0
    7.9407    6.9944    0.0000 C   0  0
    7.2055    7.4145    0.0000 C   0  0
    6.4704    6.9944    0.0000 C   0  0
    5.7352    7.4145    0.0000 C   0  0
    5.0000    6.9944    0.0000 C   0  0
   21.7417   10.1161    0.0000 C   0  0
   21.0065    9.6950    0.0000 C   0  0
   20.2713   10.1161    0.0000 C   0  0
   19.5361   10.1161    0.0000 C   0  0
   18.8010    9.6950    0.0000 C   0  0
   18.0658   10.1161    0.0000 C   0  0
   17.3306   10.1161    0.0000 C   0  0
   16.5954    9.6950    0.0000 C   0  0
   15.8602   10.1161    0.0000 C   0  0
   15.1251   10.1161    0.0000 C   0  0
   14.3899    9.6950    0.0000 C   0  0
   13.6547   10.1161    0.0000 C   0  0
   12.9195   10.1161    0.0000 C   0  0
   12.1843    9.6950    0.0000 C   0  0
   11.4492   10.1161    0.0000 C   0  0
   10.7140   10.1161    0.0000 C   0  0
    9.9788    9.6950    0.0000 C   0  0
    9.2436   10.1161    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011910

> <Synonyms>
LMGL03011910

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011910

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24592

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.4897    7.3585    0.0000 C   0  0
   20.7769    6.9482    0.0000 C   0  0  1  0  0  0
   20.0644    7.3585    0.0000 C   0  0
   19.3517    6.9482    0.0000 O   0  0
   18.6392    7.3585    0.0000 C   0  0
   18.6392    8.1821    0.0000 O   0  0
   20.3651    6.2356    0.0000 O   0  0
   19.6525    5.8238    0.0000 C   0  0
   19.6525    5.0000    0.0000 O   0  0
   18.9400    6.2356    0.0000 C   0  0
   17.9266    6.9482    0.0000 C   0  0
   21.4897    8.1814    0.0000 O   0  0
   22.0715    8.7633    0.0000 C   0  0
   22.0715    9.5862    0.0000 C   0  0
   22.7841    8.3518    0.0000 O   0  0
   18.2220    5.8238    0.0000 C   0  0
   17.5038    6.2356    0.0000 C   0  0
   16.7857    5.8238    0.0000 C   0  0
   16.0675    6.2356    0.0000 C   0  0
   15.3494    5.8238    0.0000 C   0  0
   14.6312    6.2356    0.0000 C   0  0
   13.9131    5.8238    0.0000 C   0  0
   13.1949    6.2356    0.0000 C   0  0
   12.4768    5.8238    0.0000 C   0  0
   11.7586    6.2356    0.0000 C   0  0
   11.0405    5.8238    0.0000 C   0  0
   10.3223    6.2356    0.0000 C   0  0
    9.6041    5.8238    0.0000 C   0  0
    8.8860    6.2356    0.0000 C   0  0
    8.1678    5.8238    0.0000 C   0  0
    7.4497    6.2356    0.0000 C   0  0
    6.7315    5.8238    0.0000 C   0  0
    6.0134    6.2356    0.0000 C   0  0
    5.2952    5.8238    0.0000 C   0  0
   17.2086    7.3585    0.0000 C   0  0
   16.4904    6.9482    0.0000 C   0  0
   15.7723    7.3585    0.0000 C   0  0
   15.0541    6.9482    0.0000 C   0  0
   14.3360    7.3585    0.0000 C   0  0
   13.6178    6.9482    0.0000 C   0  0
   12.8997    7.3585    0.0000 C   0  0
   12.1815    6.9482    0.0000 C   0  0
   11.4634    7.3585    0.0000 C   0  0
   10.7452    7.3585    0.0000 C   0  0
   10.0271    6.9482    0.0000 C   0  0
    9.3089    7.3585    0.0000 C   0  0
    8.5908    6.9482    0.0000 C   0  0
    7.8726    7.3585    0.0000 C   0  0
    7.1545    6.9482    0.0000 C   0  0
    6.4363    7.3585    0.0000 C   0  0
    5.7182    6.9482    0.0000 C   0  0
    5.0000    7.3585    0.0000 C   0  0
   21.3539    9.9976    0.0000 C   0  0
   20.6358    9.5863    0.0000 C   0  0
   19.9176    9.9976    0.0000 C   0  0
   19.1995    9.5863    0.0000 C   0  0
   18.4813    9.9976    0.0000 C   0  0
   17.7632    9.5863    0.0000 C   0  0
   17.0450    9.9976    0.0000 C   0  0
   16.3268    9.5863    0.0000 C   0  0
   15.6087    9.9976    0.0000 C   0  0
   14.8905    9.5863    0.0000 C   0  0
   14.1724    9.9976    0.0000 C   0  0
   13.4542    9.5863    0.0000 C   0  0
   12.7361    9.9976    0.0000 C   0  0
   12.0179    9.5863    0.0000 C   0  0
   11.2998    9.9976    0.0000 C   0  0
   10.5816    9.5863    0.0000 C   0  0
    9.8635    9.9976    0.0000 C   0  0
    9.1453    9.5863    0.0000 C   0  0
    8.4272    9.9976    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011911

> <Synonyms>
LMGL03011911

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011911

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24593

> <Molecular_Formula>
C65H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.93979

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6804    7.3858    0.0000 C   0  0
   20.9594    6.9707    0.0000 C   0  0  1  0  0  0
   20.2387    7.3858    0.0000 C   0  0
   19.5177    6.9707    0.0000 O   0  0
   18.7970    7.3858    0.0000 C   0  0
   18.7970    8.2189    0.0000 O   0  0
   20.5428    6.2499    0.0000 O   0  0
   19.8220    5.8333    0.0000 C   0  0
   19.8220    5.0000    0.0000 O   0  0
   19.1013    6.2499    0.0000 C   0  0
   18.0762    6.9707    0.0000 C   0  0
   21.6804    8.2182    0.0000 O   0  0
   22.2689    8.8068    0.0000 C   0  0
   22.2689    9.6392    0.0000 C   0  0
   22.9898    8.3905    0.0000 O   0  0
   18.3749    5.8333    0.0000 C   0  0
   17.6485    6.2499    0.0000 C   0  0
   16.9220    5.8333    0.0000 C   0  0
   16.1955    5.8333    0.0000 C   0  0
   15.4691    6.2499    0.0000 C   0  0
   14.7426    5.8333    0.0000 C   0  0
   14.0162    5.8333    0.0000 C   0  0
   13.2897    6.2499    0.0000 C   0  0
   12.5632    5.8333    0.0000 C   0  0
   11.8368    5.8333    0.0000 C   0  0
   11.1103    6.2499    0.0000 C   0  0
   10.3839    5.8333    0.0000 C   0  0
    9.6574    5.8333    0.0000 C   0  0
    8.9309    6.2499    0.0000 C   0  0
    8.2045    5.8333    0.0000 C   0  0
    7.4780    5.8333    0.0000 C   0  0
    6.7516    6.2499    0.0000 C   0  0
    6.0251    5.8333    0.0000 C   0  0
   17.3498    7.3858    0.0000 C   0  0
   16.6233    6.9707    0.0000 C   0  0
   15.8969    7.3858    0.0000 C   0  0
   15.1704    6.9707    0.0000 C   0  0
   14.4440    7.3858    0.0000 C   0  0
   13.7175    6.9707    0.0000 C   0  0
   12.9910    7.3858    0.0000 C   0  0
   12.2646    6.9707    0.0000 C   0  0
   11.5381    7.3858    0.0000 C   0  0
   10.8117    7.3858    0.0000 C   0  0
   10.0852    6.9707    0.0000 C   0  0
    9.3588    7.3858    0.0000 C   0  0
    8.6323    7.3858    0.0000 C   0  0
    7.9058    6.9707    0.0000 C   0  0
    7.1794    7.3858    0.0000 C   0  0
    6.4529    6.9707    0.0000 C   0  0
    5.7265    7.3858    0.0000 C   0  0
    5.0000    6.9707    0.0000 C   0  0
   21.5431   10.0554    0.0000 C   0  0
   20.8166    9.6393    0.0000 C   0  0
   20.0902   10.0554    0.0000 C   0  0
   19.3637    9.6393    0.0000 C   0  0
   18.6372   10.0554    0.0000 C   0  0
   17.9108    9.6393    0.0000 C   0  0
   17.1843   10.0554    0.0000 C   0  0
   16.4579    9.6393    0.0000 C   0  0
   15.7314   10.0554    0.0000 C   0  0
   15.0050    9.6393    0.0000 C   0  0
   14.2785   10.0554    0.0000 C   0  0
   13.5520    9.6393    0.0000 C   0  0
   12.8256   10.0554    0.0000 C   0  0
   12.0991    9.6393    0.0000 C   0  0
   11.3727   10.0554    0.0000 C   0  0
   10.6462    9.6393    0.0000 C   0  0
    9.9197   10.0554    0.0000 C   0  0
    9.1933    9.6393    0.0000 C   0  0
    8.4668   10.0554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011912

> <Synonyms>
LMGL03011912

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011912

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24594

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.6802    7.3858    0.0000 C   0  0
   20.9592    6.9707    0.0000 C   0  0  1  0  0  0
   20.2385    7.3858    0.0000 C   0  0
   19.5175    6.9707    0.0000 O   0  0
   18.7968    7.3858    0.0000 C   0  0
   18.7968    8.2189    0.0000 O   0  0
   20.5426    6.2499    0.0000 O   0  0
   19.8218    5.8333    0.0000 C   0  0
   19.8218    5.0000    0.0000 O   0  0
   19.1011    6.2499    0.0000 C   0  0
   18.0760    6.9707    0.0000 C   0  0
   21.6802    8.2182    0.0000 O   0  0
   22.2687    8.8068    0.0000 C   0  0
   22.2687    9.6392    0.0000 C   0  0
   22.9896    8.3905    0.0000 O   0  0
   18.3747    5.8333    0.0000 C   0  0
   17.6483    6.2499    0.0000 C   0  0
   16.9218    5.8333    0.0000 C   0  0
   16.1954    5.8333    0.0000 C   0  0
   15.4689    6.2499    0.0000 C   0  0
   14.7425    5.8333    0.0000 C   0  0
   14.0160    5.8333    0.0000 C   0  0
   13.2896    6.2499    0.0000 C   0  0
   12.5631    5.8333    0.0000 C   0  0
   11.8367    5.8333    0.0000 C   0  0
   11.1102    6.2499    0.0000 C   0  0
   10.3838    5.8333    0.0000 C   0  0
    9.6573    5.8333    0.0000 C   0  0
    8.9309    6.2499    0.0000 C   0  0
    8.2044    5.8333    0.0000 C   0  0
    7.4780    6.2499    0.0000 C   0  0
    6.7516    5.8333    0.0000 C   0  0
    6.0251    6.2499    0.0000 C   0  0
   17.3496    7.3858    0.0000 C   0  0
   16.6232    6.9707    0.0000 C   0  0
   15.8967    7.3858    0.0000 C   0  0
   15.1703    6.9707    0.0000 C   0  0
   14.4438    7.3858    0.0000 C   0  0
   13.7174    6.9707    0.0000 C   0  0
   12.9909    6.9707    0.0000 C   0  0
   12.2645    7.3858    0.0000 C   0  0
   11.5380    6.9707    0.0000 C   0  0
   10.8116    6.9707    0.0000 C   0  0
   10.0851    7.3858    0.0000 C   0  0
    9.3587    6.9707    0.0000 C   0  0
    8.6322    6.9707    0.0000 C   0  0
    7.9058    7.3858    0.0000 C   0  0
    7.1793    6.9707    0.0000 C   0  0
    6.4529    7.3858    0.0000 C   0  0
    5.7264    6.9707    0.0000 C   0  0
    5.0000    7.3858    0.0000 C   0  0
   21.5429   10.0554    0.0000 C   0  0
   20.8164    9.6393    0.0000 C   0  0
   20.0900   10.0554    0.0000 C   0  0
   19.3635    9.6393    0.0000 C   0  0
   18.6371   10.0554    0.0000 C   0  0
   17.9106    9.6393    0.0000 C   0  0
   17.1842   10.0554    0.0000 C   0  0
   16.4577    9.6393    0.0000 C   0  0
   15.7313   10.0554    0.0000 C   0  0
   15.0048    9.6393    0.0000 C   0  0
   14.2784   10.0554    0.0000 C   0  0
   13.5519    9.6393    0.0000 C   0  0
   12.8255   10.0554    0.0000 C   0  0
   12.0990    9.6393    0.0000 C   0  0
   11.3726   10.0554    0.0000 C   0  0
   10.6461    9.6393    0.0000 C   0  0
    9.9197   10.0554    0.0000 C   0  0
    9.1932    9.6393    0.0000 C   0  0
    8.4668   10.0554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011913

> <Synonyms>
LMGL03011913

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011913

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24595

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.8807    7.3541    0.0000 C   0  0
   21.1692    6.9445    0.0000 C   0  0  1  0  0  0
   20.4581    7.3541    0.0000 C   0  0
   19.7467    6.9445    0.0000 O   0  0
   19.0356    7.3541    0.0000 C   0  0
   19.0356    8.1761    0.0000 O   0  0
   20.7582    6.2333    0.0000 O   0  0
   20.0469    5.8222    0.0000 C   0  0
   20.0469    5.0000    0.0000 O   0  0
   19.3358    6.2333    0.0000 C   0  0
   18.3243    6.9445    0.0000 C   0  0
   21.8807    8.1754    0.0000 O   0  0
   22.4614    8.7562    0.0000 C   0  0
   22.4614    9.5775    0.0000 C   0  0
   23.1727    8.3454    0.0000 O   0  0
   18.6191    5.8222    0.0000 C   0  0
   17.9023    6.2333    0.0000 C   0  0
   17.1855    5.8222    0.0000 C   0  0
   16.4687    6.2333    0.0000 C   0  0
   15.7519    5.8222    0.0000 C   0  0
   15.0351    6.2333    0.0000 C   0  0
   14.3184    5.8222    0.0000 C   0  0
   13.6016    6.2333    0.0000 C   0  0
   12.8848    5.8222    0.0000 C   0  0
   12.1680    6.2333    0.0000 C   0  0
   11.4512    5.8222    0.0000 C   0  0
   10.7344    6.2333    0.0000 C   0  0
   10.0176    5.8222    0.0000 C   0  0
    9.3008    6.2333    0.0000 C   0  0
    8.5840    5.8222    0.0000 C   0  0
    7.8672    6.2333    0.0000 C   0  0
    7.1504    5.8222    0.0000 C   0  0
    6.4336    6.2333    0.0000 C   0  0
    5.7168    5.8222    0.0000 C   0  0
    5.0000    6.2333    0.0000 C   0  0
   17.6076    7.3541    0.0000 C   0  0
   16.8909    6.9445    0.0000 C   0  0
   16.1741    7.3541    0.0000 C   0  0
   15.4573    6.9445    0.0000 C   0  0
   14.7405    7.3541    0.0000 C   0  0
   14.0237    6.9445    0.0000 C   0  0
   13.3069    7.3541    0.0000 C   0  0
   12.5901    6.9445    0.0000 C   0  0
   11.8733    7.3541    0.0000 C   0  0
   11.1565    6.9445    0.0000 C   0  0
   10.4397    7.3541    0.0000 C   0  0
    9.7229    6.9445    0.0000 C   0  0
    9.0061    7.3541    0.0000 C   0  0
    8.2893    6.9445    0.0000 C   0  0
    7.5725    7.3541    0.0000 C   0  0
    6.8557    6.9445    0.0000 C   0  0
    6.1389    7.3541    0.0000 C   0  0
   21.7452    9.9882    0.0000 C   0  0
   21.0284    9.5776    0.0000 C   0  0
   20.3116    9.9882    0.0000 C   0  0
   19.5948    9.5776    0.0000 C   0  0
   18.8780    9.9882    0.0000 C   0  0
   18.1612    9.5776    0.0000 C   0  0
   17.4444    9.9882    0.0000 C   0  0
   16.7276    9.5776    0.0000 C   0  0
   16.0108    9.9882    0.0000 C   0  0
   15.2940    9.5776    0.0000 C   0  0
   14.5772    9.9882    0.0000 C   0  0
   13.8604    9.5776    0.0000 C   0  0
   13.1436    9.9882    0.0000 C   0  0
   12.4268    9.5776    0.0000 C   0  0
   11.7100    9.9882    0.0000 C   0  0
   10.9932    9.5776    0.0000 C   0  0
   10.2764    9.9882    0.0000 C   0  0
    9.5596    9.5776    0.0000 C   0  0
    8.8428    9.9882    0.0000 C   0  0
    8.1260    9.5776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011914

> <Synonyms>
LMGL03011914

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011914

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24596

> <Molecular_Formula>
C66H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.97109

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.4587    7.3541    0.0000 C   0  0
   20.7473    6.9445    0.0000 C   0  0  1  0  0  0
   20.0362    7.3541    0.0000 C   0  0
   19.3248    6.9445    0.0000 O   0  0
   18.6136    7.3541    0.0000 C   0  0
   18.6136    8.1761    0.0000 O   0  0
   20.3362    6.2333    0.0000 O   0  0
   19.6250    5.8222    0.0000 C   0  0
   19.6250    5.0000    0.0000 O   0  0
   18.9139    6.2333    0.0000 C   0  0
   17.9024    6.9445    0.0000 C   0  0
   21.4587    8.1754    0.0000 O   0  0
   22.0395    8.7563    0.0000 C   0  0
   22.0395    9.5776    0.0000 C   0  0
   22.7508    8.3455    0.0000 O   0  0
   18.1972    5.8222    0.0000 C   0  0
   17.4804    6.2333    0.0000 C   0  0
   16.7636    5.8222    0.0000 C   0  0
   16.0468    6.2333    0.0000 C   0  0
   15.3300    5.8222    0.0000 C   0  0
   14.6132    6.2333    0.0000 C   0  0
   13.8963    5.8222    0.0000 C   0  0
   13.1795    6.2333    0.0000 C   0  0
   12.4627    5.8222    0.0000 C   0  0
   11.7459    6.2333    0.0000 C   0  0
   11.0291    5.8222    0.0000 C   0  0
   10.3123    6.2333    0.0000 C   0  0
    9.5955    5.8222    0.0000 C   0  0
    8.8787    6.2333    0.0000 C   0  0
    8.1619    5.8222    0.0000 C   0  0
    7.4451    6.2333    0.0000 C   0  0
    6.7283    5.8222    0.0000 C   0  0
    6.0115    6.2333    0.0000 C   0  0
    5.2947    5.8222    0.0000 C   0  0
   17.1857    7.3541    0.0000 C   0  0
   16.4689    6.9445    0.0000 C   0  0
   15.7521    7.3541    0.0000 C   0  0
   15.0353    6.9445    0.0000 C   0  0
   14.3185    7.3541    0.0000 C   0  0
   13.6017    6.9445    0.0000 C   0  0
   12.8849    7.3541    0.0000 C   0  0
   12.1681    6.9445    0.0000 C   0  0
   11.4512    7.3541    0.0000 C   0  0
   10.7344    6.9445    0.0000 C   0  0
   10.0176    7.3541    0.0000 C   0  0
    9.3008    6.9445    0.0000 C   0  0
    8.5840    7.3541    0.0000 C   0  0
    7.8672    6.9445    0.0000 C   0  0
    7.1504    7.3541    0.0000 C   0  0
    6.4336    6.9445    0.0000 C   0  0
    5.7168    7.3541    0.0000 C   0  0
    5.0000    6.9445    0.0000 C   0  0
   21.3232    9.9883    0.0000 C   0  0
   20.6064    9.5777    0.0000 C   0  0
   19.8896    9.9883    0.0000 C   0  0
   19.1728    9.5777    0.0000 C   0  0
   18.4560    9.9883    0.0000 C   0  0
   17.7392    9.5777    0.0000 C   0  0
   17.0224    9.9883    0.0000 C   0  0
   16.3056    9.5777    0.0000 C   0  0
   15.5888    9.9883    0.0000 C   0  0
   14.8720    9.5777    0.0000 C   0  0
   14.1552    9.9883    0.0000 C   0  0
   13.4384    9.5777    0.0000 C   0  0
   12.7216    9.9883    0.0000 C   0  0
   12.0048    9.5777    0.0000 C   0  0
   11.2880    9.9883    0.0000 C   0  0
   10.5712    9.5777    0.0000 C   0  0
    9.8544    9.9883    0.0000 C   0  0
    9.1376    9.5777    0.0000 C   0  0
    8.4208    9.9883    0.0000 C   0  0
    7.7039    9.5777    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011915

> <Synonyms>
LMGL03011915

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011915

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24597

> <Molecular_Formula>
C66H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.97109

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6456    7.3808    0.0000 C   0  0
   20.9261    6.9666    0.0000 C   0  0  1  0  0  0
   20.2069    7.3808    0.0000 C   0  0
   19.4874    6.9666    0.0000 O   0  0
   18.7682    7.3808    0.0000 C   0  0
   18.7682    8.2122    0.0000 O   0  0
   20.5104    6.2473    0.0000 O   0  0
   19.7911    5.8316    0.0000 C   0  0
   19.7911    5.0000    0.0000 O   0  0
   19.0719    6.2473    0.0000 C   0  0
   18.0489    6.9666    0.0000 C   0  0
   21.6456    8.2115    0.0000 O   0  0
   22.2329    8.7989    0.0000 C   0  0
   22.2329    9.6296    0.0000 C   0  0
   22.9523    8.3835    0.0000 O   0  0
   18.3470    5.8316    0.0000 C   0  0
   17.6221    6.2473    0.0000 C   0  0
   16.8971    5.8316    0.0000 C   0  0
   16.1722    5.8316    0.0000 C   0  0
   15.4472    6.2473    0.0000 C   0  0
   14.7223    5.8316    0.0000 C   0  0
   13.9974    5.8316    0.0000 C   0  0
   13.2724    6.2473    0.0000 C   0  0
   12.5475    5.8316    0.0000 C   0  0
   11.8225    5.8316    0.0000 C   0  0
   11.0976    6.2473    0.0000 C   0  0
   10.3726    5.8316    0.0000 C   0  0
    9.6477    5.8316    0.0000 C   0  0
    8.9228    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4729    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3240    7.3808    0.0000 C   0  0
   16.5991    6.9666    0.0000 C   0  0
   15.8742    7.3808    0.0000 C   0  0
   15.1492    6.9666    0.0000 C   0  0
   14.4243    7.3808    0.0000 C   0  0
   13.6993    6.9666    0.0000 C   0  0
   12.9744    7.3808    0.0000 C   0  0
   12.2494    6.9666    0.0000 C   0  0
   11.5245    7.3808    0.0000 C   0  0
   10.7996    7.3808    0.0000 C   0  0
   10.0746    6.9666    0.0000 C   0  0
    9.3497    7.3808    0.0000 C   0  0
    8.6247    6.9666    0.0000 C   0  0
    7.8998    7.3808    0.0000 C   0  0
    7.1748    6.9666    0.0000 C   0  0
    6.4499    7.3808    0.0000 C   0  0
    5.7249    6.9666    0.0000 C   0  0
    5.0000    7.3808    0.0000 C   0  0
   21.5086   10.0449    0.0000 C   0  0
   20.7836    9.6297    0.0000 C   0  0
   20.0587   10.0449    0.0000 C   0  0
   19.3337    9.6297    0.0000 C   0  0
   18.6088   10.0449    0.0000 C   0  0
   17.8839    9.6297    0.0000 C   0  0
   17.1589   10.0449    0.0000 C   0  0
   16.4340    9.6297    0.0000 C   0  0
   15.7090   10.0449    0.0000 C   0  0
   14.9841    9.6297    0.0000 C   0  0
   14.2591   10.0449    0.0000 C   0  0
   13.5342    9.6297    0.0000 C   0  0
   12.8093   10.0449    0.0000 C   0  0
   12.0843    9.6297    0.0000 C   0  0
   11.3594   10.0449    0.0000 C   0  0
   10.6344    9.6297    0.0000 C   0  0
    9.9095   10.0449    0.0000 C   0  0
    9.1845    9.6297    0.0000 C   0  0
    8.4596   10.0449    0.0000 C   0  0
    7.7346    9.6297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011916

> <Synonyms>
LMGL03011916

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011916

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24598

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6454    7.3808    0.0000 C   0  0
   20.9259    6.9666    0.0000 C   0  0  1  0  0  0
   20.2067    7.3808    0.0000 C   0  0
   19.4872    6.9666    0.0000 O   0  0
   18.7680    7.3808    0.0000 C   0  0
   18.7680    8.2122    0.0000 O   0  0
   20.5102    6.2473    0.0000 O   0  0
   19.7909    5.8316    0.0000 C   0  0
   19.7909    5.0000    0.0000 O   0  0
   19.0717    6.2473    0.0000 C   0  0
   18.0487    6.9666    0.0000 C   0  0
   21.6454    8.2115    0.0000 O   0  0
   22.2327    8.7989    0.0000 C   0  0
   22.2327    9.6295    0.0000 C   0  0
   22.9521    8.3834    0.0000 O   0  0
   18.3468    5.8316    0.0000 C   0  0
   17.6219    6.2473    0.0000 C   0  0
   16.8970    5.8316    0.0000 C   0  0
   16.1720    5.8316    0.0000 C   0  0
   15.4471    6.2473    0.0000 C   0  0
   14.7222    5.8316    0.0000 C   0  0
   13.9972    5.8316    0.0000 C   0  0
   13.2723    6.2473    0.0000 C   0  0
   12.5474    5.8316    0.0000 C   0  0
   11.8224    5.8316    0.0000 C   0  0
   11.0975    6.2473    0.0000 C   0  0
   10.3726    5.8316    0.0000 C   0  0
    9.6476    5.8316    0.0000 C   0  0
    8.9227    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4728    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3239    7.3808    0.0000 C   0  0
   16.5990    6.9666    0.0000 C   0  0
   15.8740    7.3808    0.0000 C   0  0
   15.1491    6.9666    0.0000 C   0  0
   14.4241    7.3808    0.0000 C   0  0
   13.6992    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2493    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    7.3808    0.0000 C   0  0
   10.0745    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8997    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5084   10.0448    0.0000 C   0  0
   20.7834    9.6296    0.0000 C   0  0
   20.0585   10.0448    0.0000 C   0  0
   19.3336    9.6296    0.0000 C   0  0
   18.6086   10.0448    0.0000 C   0  0
   17.8837    9.6296    0.0000 C   0  0
   17.1588   10.0448    0.0000 C   0  0
   16.4338    9.6296    0.0000 C   0  0
   15.7089   10.0448    0.0000 C   0  0
   14.9840    9.6296    0.0000 C   0  0
   14.2590   10.0448    0.0000 C   0  0
   13.5341    9.6296    0.0000 C   0  0
   12.8092   10.0448    0.0000 C   0  0
   12.0842    9.6296    0.0000 C   0  0
   11.3593   10.0448    0.0000 C   0  0
   10.6344    9.6296    0.0000 C   0  0
    9.9094   10.0448    0.0000 C   0  0
    9.1845    9.6296    0.0000 C   0  0
    8.4595   10.0448    0.0000 C   0  0
    7.7346    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011917

> <Synonyms>
LMGL03011917

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011917

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24599

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6452    7.3808    0.0000 C   0  0
   20.9257    6.9666    0.0000 C   0  0  1  0  0  0
   20.2065    7.3808    0.0000 C   0  0
   19.4870    6.9666    0.0000 O   0  0
   18.7678    7.3808    0.0000 C   0  0
   18.7678    8.2121    0.0000 O   0  0
   20.5100    6.2473    0.0000 O   0  0
   19.7907    5.8315    0.0000 C   0  0
   19.7907    5.0000    0.0000 O   0  0
   19.0715    6.2473    0.0000 C   0  0
   18.0486    6.9666    0.0000 C   0  0
   21.6452    8.2114    0.0000 O   0  0
   22.2325    8.7988    0.0000 C   0  0
   22.2325    9.6295    0.0000 C   0  0
   22.9519    8.3834    0.0000 O   0  0
   18.3467    5.8315    0.0000 C   0  0
   17.6218    6.2473    0.0000 C   0  0
   16.8968    5.8315    0.0000 C   0  0
   16.1719    6.2473    0.0000 C   0  0
   15.4470    5.8315    0.0000 C   0  0
   14.7221    6.2473    0.0000 C   0  0
   13.9971    6.2473    0.0000 C   0  0
   13.2722    5.8315    0.0000 C   0  0
   12.5473    6.2473    0.0000 C   0  0
   11.8224    6.2473    0.0000 C   0  0
   11.0974    5.8315    0.0000 C   0  0
   10.3725    6.2473    0.0000 C   0  0
    9.6476    6.2473    0.0000 C   0  0
    8.9227    5.8315    0.0000 C   0  0
    8.1977    6.2473    0.0000 C   0  0
    7.4728    5.8315    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8315    0.0000 C   0  0
   17.3237    7.3808    0.0000 C   0  0
   16.5988    6.9666    0.0000 C   0  0
   15.8739    7.3808    0.0000 C   0  0
   15.1490    6.9666    0.0000 C   0  0
   14.4240    7.3808    0.0000 C   0  0
   13.6991    6.9666    0.0000 C   0  0
   12.9742    6.9666    0.0000 C   0  0
   12.2493    7.3808    0.0000 C   0  0
   11.5243    6.9666    0.0000 C   0  0
   10.7994    6.9666    0.0000 C   0  0
   10.0745    7.3808    0.0000 C   0  0
    9.3496    6.9666    0.0000 C   0  0
    8.6246    6.9666    0.0000 C   0  0
    7.8997    7.3808    0.0000 C   0  0
    7.1748    6.9666    0.0000 C   0  0
    6.4499    7.3808    0.0000 C   0  0
    5.7249    6.9666    0.0000 C   0  0
    5.0000    7.3808    0.0000 C   0  0
   21.5082   10.0448    0.0000 C   0  0
   20.7832    9.6296    0.0000 C   0  0
   20.0583   10.0448    0.0000 C   0  0
   19.3334    9.6296    0.0000 C   0  0
   18.6085   10.0448    0.0000 C   0  0
   17.8835    9.6296    0.0000 C   0  0
   17.1586   10.0448    0.0000 C   0  0
   16.4337    9.6296    0.0000 C   0  0
   15.7088   10.0448    0.0000 C   0  0
   14.9838    9.6296    0.0000 C   0  0
   14.2589   10.0448    0.0000 C   0  0
   13.5340    9.6296    0.0000 C   0  0
   12.8091   10.0448    0.0000 C   0  0
   12.0841    9.6296    0.0000 C   0  0
   11.3592   10.0448    0.0000 C   0  0
   10.6343    9.6296    0.0000 C   0  0
    9.9094   10.0448    0.0000 C   0  0
    9.1844    9.6296    0.0000 C   0  0
    8.4595   10.0448    0.0000 C   0  0
    7.7346    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011918

> <Synonyms>
LMGL03011918

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011918

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24600

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0075    7.3718    0.0000 C   0  0
   21.2907    6.9591    0.0000 C   0  0  1  0  0  0
   20.5743    7.3718    0.0000 C   0  0
   19.8575    6.9591    0.0000 O   0  0
   19.1410    7.3718    0.0000 C   0  0
   19.1410    8.2000    0.0000 O   0  0
   20.8766    6.2426    0.0000 O   0  0
   20.1600    5.8284    0.0000 C   0  0
   20.1600    5.0000    0.0000 O   0  0
   19.4435    6.2426    0.0000 C   0  0
   18.4245    6.9591    0.0000 C   0  0
   22.0075    8.1993    0.0000 O   0  0
   22.5926    8.7844    0.0000 C   0  0
   22.5926    9.6119    0.0000 C   0  0
   23.3092    8.3706    0.0000 O   0  0
   18.7215    5.8284    0.0000 C   0  0
   17.9993    6.2426    0.0000 C   0  0
   17.2771    5.8284    0.0000 C   0  0
   16.5549    6.2426    0.0000 C   0  0
   15.8327    5.8284    0.0000 C   0  0
   15.1105    6.2426    0.0000 C   0  0
   14.3884    5.8284    0.0000 C   0  0
   13.6662    6.2426    0.0000 C   0  0
   12.9440    5.8284    0.0000 C   0  0
   12.2218    6.2426    0.0000 C   0  0
   11.4996    5.8284    0.0000 C   0  0
   10.7775    5.8284    0.0000 C   0  0
   10.0553    6.2426    0.0000 C   0  0
    9.3331    5.8284    0.0000 C   0  0
    8.6109    6.2426    0.0000 C   0  0
    7.8887    5.8284    0.0000 C   0  0
    7.1665    6.2426    0.0000 C   0  0
    6.4444    5.8284    0.0000 C   0  0
    5.7222    6.2426    0.0000 C   0  0
    5.0000    5.8284    0.0000 C   0  0
   17.7024    7.3718    0.0000 C   0  0
   16.9802    6.9591    0.0000 C   0  0
   16.2580    7.3718    0.0000 C   0  0
   15.5358    6.9591    0.0000 C   0  0
   14.8137    7.3718    0.0000 C   0  0
   14.0915    6.9591    0.0000 C   0  0
   13.3693    7.3718    0.0000 C   0  0
   12.6471    7.3718    0.0000 C   0  0
   11.9249    6.9591    0.0000 C   0  0
   11.2027    7.3718    0.0000 C   0  0
   10.4806    7.3718    0.0000 C   0  0
    9.7584    6.9591    0.0000 C   0  0
    9.0362    7.3718    0.0000 C   0  0
    8.3140    6.9591    0.0000 C   0  0
    7.5918    7.3718    0.0000 C   0  0
    6.8696    6.9591    0.0000 C   0  0
   21.8710   10.0257    0.0000 C   0  0
   21.1488    9.6120    0.0000 C   0  0
   20.4266   10.0257    0.0000 C   0  0
   19.7044    9.6120    0.0000 C   0  0
   18.9822   10.0257    0.0000 C   0  0
   18.2601    9.6120    0.0000 C   0  0
   17.5379   10.0257    0.0000 C   0  0
   16.8157    9.6120    0.0000 C   0  0
   16.0935   10.0257    0.0000 C   0  0
   15.3713    9.6120    0.0000 C   0  0
   14.6492   10.0257    0.0000 C   0  0
   13.9270   10.0257    0.0000 C   0  0
   13.2048    9.6120    0.0000 C   0  0
   12.4826   10.0257    0.0000 C   0  0
   11.7604    9.6120    0.0000 C   0  0
   11.0382   10.0257    0.0000 C   0  0
   10.3161    9.6120    0.0000 C   0  0
    9.5939   10.0257    0.0000 C   0  0
    8.8717    9.6120    0.0000 C   0  0
    8.1495   10.0257    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011919

> <Synonyms>
LMGL03011919

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011919

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24601

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0073    7.3717    0.0000 C   0  0
   21.2905    6.9591    0.0000 C   0  0  1  0  0  0
   20.5741    7.3717    0.0000 C   0  0
   19.8573    6.9591    0.0000 O   0  0
   19.1408    7.3717    0.0000 C   0  0
   19.1408    8.1999    0.0000 O   0  0
   20.8764    6.2425    0.0000 O   0  0
   20.1598    5.8284    0.0000 C   0  0
   20.1598    5.0000    0.0000 O   0  0
   19.4434    6.2425    0.0000 C   0  0
   18.4243    6.9591    0.0000 C   0  0
   22.0073    8.1992    0.0000 O   0  0
   22.5923    8.7844    0.0000 C   0  0
   22.5923    9.6119    0.0000 C   0  0
   23.3090    8.3705    0.0000 O   0  0
   18.7213    5.8284    0.0000 C   0  0
   17.9991    6.2425    0.0000 C   0  0
   17.2769    5.8284    0.0000 C   0  0
   16.5548    6.2425    0.0000 C   0  0
   15.8326    5.8284    0.0000 C   0  0
   15.1104    6.2425    0.0000 C   0  0
   14.3882    5.8284    0.0000 C   0  0
   13.6661    6.2425    0.0000 C   0  0
   12.9439    5.8284    0.0000 C   0  0
   12.2217    6.2425    0.0000 C   0  0
   11.4996    5.8284    0.0000 C   0  0
   10.7774    6.2425    0.0000 C   0  0
   10.0552    5.8284    0.0000 C   0  0
    9.3330    6.2425    0.0000 C   0  0
    8.6109    5.8284    0.0000 C   0  0
    7.8887    6.2425    0.0000 C   0  0
    7.1665    5.8284    0.0000 C   0  0
    6.4443    6.2425    0.0000 C   0  0
    5.7222    5.8284    0.0000 C   0  0
    5.0000    6.2425    0.0000 C   0  0
   17.7022    7.3717    0.0000 C   0  0
   16.9800    6.9591    0.0000 C   0  0
   16.2579    7.3717    0.0000 C   0  0
   15.5357    6.9591    0.0000 C   0  0
   14.8135    7.3717    0.0000 C   0  0
   14.0914    6.9591    0.0000 C   0  0
   13.3692    7.3717    0.0000 C   0  0
   12.6470    7.3717    0.0000 C   0  0
   11.9248    6.9591    0.0000 C   0  0
   11.2027    7.3717    0.0000 C   0  0
   10.4805    7.3717    0.0000 C   0  0
    9.7583    6.9591    0.0000 C   0  0
    9.0361    7.3717    0.0000 C   0  0
    8.3140    7.3717    0.0000 C   0  0
    7.5918    6.9591    0.0000 C   0  0
    6.8696    7.3717    0.0000 C   0  0
   21.8708   10.0256    0.0000 C   0  0
   21.1486    9.6120    0.0000 C   0  0
   20.4264   10.0256    0.0000 C   0  0
   19.7042    9.6120    0.0000 C   0  0
   18.9821   10.0256    0.0000 C   0  0
   18.2599    9.6120    0.0000 C   0  0
   17.5377   10.0256    0.0000 C   0  0
   16.8155    9.6120    0.0000 C   0  0
   16.0934   10.0256    0.0000 C   0  0
   15.3712    9.6120    0.0000 C   0  0
   14.6490   10.0256    0.0000 C   0  0
   13.9269   10.0256    0.0000 C   0  0
   13.2047    9.6120    0.0000 C   0  0
   12.4825   10.0256    0.0000 C   0  0
   11.7603    9.6120    0.0000 C   0  0
   11.0382   10.0256    0.0000 C   0  0
   10.3160    9.6120    0.0000 C   0  0
    9.5938   10.0256    0.0000 C   0  0
    8.8716    9.6120    0.0000 C   0  0
    8.1495   10.0256    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011920

> <Synonyms>
LMGL03011920

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011920

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24602

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.1944    7.3585    0.0000 C   0  0
   20.4817    6.9482    0.0000 C   0  0  1  0  0  0
   19.7692    7.3585    0.0000 C   0  0
   19.0564    6.9482    0.0000 O   0  0
   18.3440    7.3585    0.0000 C   0  0
   18.3440    8.1821    0.0000 O   0  0
   20.0698    6.2356    0.0000 O   0  0
   19.3572    5.8238    0.0000 C   0  0
   19.3572    5.0000    0.0000 O   0  0
   18.6448    6.2356    0.0000 C   0  0
   17.6314    6.9482    0.0000 C   0  0
   21.1944    8.1814    0.0000 O   0  0
   21.7762    8.7633    0.0000 C   0  0
   21.7762    9.5862    0.0000 C   0  0
   22.4889    8.3518    0.0000 O   0  0
   17.9267    5.8238    0.0000 C   0  0
   17.2086    6.2356    0.0000 C   0  0
   16.4904    5.8238    0.0000 C   0  0
   15.7723    6.2356    0.0000 C   0  0
   15.0541    5.8238    0.0000 C   0  0
   14.3360    6.2356    0.0000 C   0  0
   13.6178    5.8238    0.0000 C   0  0
   12.8997    6.2356    0.0000 C   0  0
   12.1815    5.8238    0.0000 C   0  0
   11.4634    6.2356    0.0000 C   0  0
   10.7452    5.8238    0.0000 C   0  0
   10.0271    6.2356    0.0000 C   0  0
    9.3089    5.8238    0.0000 C   0  0
    8.5908    6.2356    0.0000 C   0  0
    7.8726    5.8238    0.0000 C   0  0
    7.1545    6.2356    0.0000 C   0  0
    6.4363    5.8238    0.0000 C   0  0
    5.7182    6.2356    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.9133    7.3585    0.0000 C   0  0
   16.1952    6.9482    0.0000 C   0  0
   15.4770    7.3585    0.0000 C   0  0
   14.7589    6.9482    0.0000 C   0  0
   14.0407    7.3585    0.0000 C   0  0
   13.3226    6.9482    0.0000 C   0  0
   12.6044    7.3585    0.0000 C   0  0
   11.8863    6.9482    0.0000 C   0  0
   11.1681    7.3585    0.0000 C   0  0
   10.4500    6.9482    0.0000 C   0  0
    9.7318    7.3585    0.0000 C   0  0
    9.0137    6.9482    0.0000 C   0  0
    8.2955    7.3585    0.0000 C   0  0
    7.5774    6.9482    0.0000 C   0  0
    6.8592    7.3585    0.0000 C   0  0
    6.1411    6.9482    0.0000 C   0  0
    5.4229    7.3585    0.0000 C   0  0
   21.0587    9.9976    0.0000 C   0  0
   20.3405    9.5863    0.0000 C   0  0
   19.6224    9.9976    0.0000 C   0  0
   18.9042    9.5863    0.0000 C   0  0
   18.1861    9.9976    0.0000 C   0  0
   17.4679    9.5863    0.0000 C   0  0
   16.7498    9.9976    0.0000 C   0  0
   16.0316    9.5863    0.0000 C   0  0
   15.3135    9.9976    0.0000 C   0  0
   14.5953    9.5863    0.0000 C   0  0
   13.8772    9.9976    0.0000 C   0  0
   13.1590    9.9976    0.0000 C   0  0
   12.4408    9.5863    0.0000 C   0  0
   11.7227    9.9976    0.0000 C   0  0
   11.0045    9.5863    0.0000 C   0  0
   10.2864    9.9976    0.0000 C   0  0
    9.5682    9.5863    0.0000 C   0  0
    8.8501    9.9976    0.0000 C   0  0
    8.1319    9.5863    0.0000 C   0  0
    7.4138    9.9976    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011921

> <Synonyms>
LMGL03011921

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011921

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24603

> <Molecular_Formula>
C65H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.93979

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6458    7.3809    0.0000 C   0  0
   20.9262    6.9666    0.0000 C   0  0  1  0  0  0
   20.2070    7.3809    0.0000 C   0  0
   19.4875    6.9666    0.0000 O   0  0
   18.7683    7.3809    0.0000 C   0  0
   18.7683    8.2122    0.0000 O   0  0
   20.5105    6.2473    0.0000 O   0  0
   19.7912    5.8316    0.0000 C   0  0
   19.7912    5.0000    0.0000 O   0  0
   19.0720    6.2473    0.0000 C   0  0
   18.0490    6.9666    0.0000 C   0  0
   21.6458    8.2115    0.0000 O   0  0
   22.2331    8.7989    0.0000 C   0  0
   22.2331    9.6296    0.0000 C   0  0
   22.9525    8.3835    0.0000 O   0  0
   18.3471    5.8316    0.0000 C   0  0
   17.6222    6.2473    0.0000 C   0  0
   16.8972    5.8316    0.0000 C   0  0
   16.1723    5.8316    0.0000 C   0  0
   15.4473    6.2473    0.0000 C   0  0
   14.7224    5.8316    0.0000 C   0  0
   13.9974    5.8316    0.0000 C   0  0
   13.2725    6.2473    0.0000 C   0  0
   12.5475    5.8316    0.0000 C   0  0
   11.8226    5.8316    0.0000 C   0  0
   11.0976    6.2473    0.0000 C   0  0
   10.3727    5.8316    0.0000 C   0  0
    9.6477    5.8316    0.0000 C   0  0
    8.9228    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4729    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3241    7.3809    0.0000 C   0  0
   16.5992    6.9666    0.0000 C   0  0
   15.8742    7.3809    0.0000 C   0  0
   15.1493    6.9666    0.0000 C   0  0
   14.4243    7.3809    0.0000 C   0  0
   13.6994    6.9666    0.0000 C   0  0
   12.9745    7.3809    0.0000 C   0  0
   12.2495    6.9666    0.0000 C   0  0
   11.5245    7.3809    0.0000 C   0  0
   10.7996    6.9666    0.0000 C   0  0
   10.0746    7.3809    0.0000 C   0  0
    9.3497    6.9666    0.0000 C   0  0
    8.6248    7.3809    0.0000 C   0  0
    7.8998    6.9666    0.0000 C   0  0
    7.1748    7.3809    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7250    7.3809    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5087   10.0449    0.0000 C   0  0
   20.7838    9.6297    0.0000 C   0  0
   20.0588   10.0449    0.0000 C   0  0
   19.3339    9.6297    0.0000 C   0  0
   18.6089   10.0449    0.0000 C   0  0
   17.8840    9.6297    0.0000 C   0  0
   17.1590   10.0449    0.0000 C   0  0
   16.4341    9.6297    0.0000 C   0  0
   15.7091   10.0449    0.0000 C   0  0
   14.9842    9.6297    0.0000 C   0  0
   14.2592   10.0449    0.0000 C   0  0
   13.5343   10.0449    0.0000 C   0  0
   12.8093    9.6297    0.0000 C   0  0
   12.0844   10.0449    0.0000 C   0  0
   11.3594    9.6297    0.0000 C   0  0
   10.6345   10.0449    0.0000 C   0  0
    9.9095    9.6297    0.0000 C   0  0
    9.1846   10.0449    0.0000 C   0  0
    8.4596    9.6297    0.0000 C   0  0
    7.7347   10.0449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011922

> <Synonyms>
LMGL03011922

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011922

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24604

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6455    7.3808    0.0000 C   0  0
   20.9260    6.9666    0.0000 C   0  0  1  0  0  0
   20.2068    7.3808    0.0000 C   0  0
   19.4873    6.9666    0.0000 O   0  0
   18.7681    7.3808    0.0000 C   0  0
   18.7681    8.2122    0.0000 O   0  0
   20.5103    6.2473    0.0000 O   0  0
   19.7910    5.8316    0.0000 C   0  0
   19.7910    5.0000    0.0000 O   0  0
   19.0718    6.2473    0.0000 C   0  0
   18.0488    6.9666    0.0000 C   0  0
   21.6455    8.2115    0.0000 O   0  0
   22.2328    8.7989    0.0000 C   0  0
   22.2328    9.6296    0.0000 C   0  0
   22.9522    8.3835    0.0000 O   0  0
   18.3470    5.8316    0.0000 C   0  0
   17.6220    6.2473    0.0000 C   0  0
   16.8971    5.8316    0.0000 C   0  0
   16.1721    5.8316    0.0000 C   0  0
   15.4472    6.2473    0.0000 C   0  0
   14.7223    5.8316    0.0000 C   0  0
   13.9973    5.8316    0.0000 C   0  0
   13.2724    6.2473    0.0000 C   0  0
   12.5474    5.8316    0.0000 C   0  0
   11.8225    5.8316    0.0000 C   0  0
   11.0976    6.2473    0.0000 C   0  0
   10.3726    5.8316    0.0000 C   0  0
    9.6477    5.8316    0.0000 C   0  0
    8.9227    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4729    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3240    7.3808    0.0000 C   0  0
   16.5991    6.9666    0.0000 C   0  0
   15.8741    7.3808    0.0000 C   0  0
   15.1492    6.9666    0.0000 C   0  0
   14.4242    7.3808    0.0000 C   0  0
   13.6993    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2494    6.9666    0.0000 C   0  0
   11.5245    7.3808    0.0000 C   0  0
   10.7995    7.3808    0.0000 C   0  0
   10.0746    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6247    6.9666    0.0000 C   0  0
    7.8998    7.3808    0.0000 C   0  0
    7.1748    6.9666    0.0000 C   0  0
    6.4499    7.3808    0.0000 C   0  0
    5.7249    6.9666    0.0000 C   0  0
    5.0000    7.3808    0.0000 C   0  0
   21.5085   10.0449    0.0000 C   0  0
   20.7836    9.6297    0.0000 C   0  0
   20.0586   10.0449    0.0000 C   0  0
   19.3337    9.6297    0.0000 C   0  0
   18.6087   10.0449    0.0000 C   0  0
   17.8838    9.6297    0.0000 C   0  0
   17.1589   10.0449    0.0000 C   0  0
   16.4339    9.6297    0.0000 C   0  0
   15.7090   10.0449    0.0000 C   0  0
   14.9840    9.6297    0.0000 C   0  0
   14.2591   10.0449    0.0000 C   0  0
   13.5342   10.0449    0.0000 C   0  0
   12.8092    9.6297    0.0000 C   0  0
   12.0843   10.0449    0.0000 C   0  0
   11.3593    9.6297    0.0000 C   0  0
   10.6344   10.0449    0.0000 C   0  0
    9.9095    9.6297    0.0000 C   0  0
    9.1845   10.0449    0.0000 C   0  0
    8.4596    9.6297    0.0000 C   0  0
    7.7346   10.0449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011923

> <Synonyms>
LMGL03011923

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011923

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24605

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6453    7.3808    0.0000 C   0  0
   20.9258    6.9666    0.0000 C   0  0  1  0  0  0
   20.2066    7.3808    0.0000 C   0  0
   19.4872    6.9666    0.0000 O   0  0
   18.7680    7.3808    0.0000 C   0  0
   18.7680    8.2122    0.0000 O   0  0
   20.5101    6.2473    0.0000 O   0  0
   19.7908    5.8316    0.0000 C   0  0
   19.7908    5.0000    0.0000 O   0  0
   19.0716    6.2473    0.0000 C   0  0
   18.0487    6.9666    0.0000 C   0  0
   21.6453    8.2114    0.0000 O   0  0
   22.2326    8.7988    0.0000 C   0  0
   22.2326    9.6295    0.0000 C   0  0
   22.9520    8.3834    0.0000 O   0  0
   18.3468    5.8316    0.0000 C   0  0
   17.6219    6.2473    0.0000 C   0  0
   16.8969    5.8316    0.0000 C   0  0
   16.1720    6.2473    0.0000 C   0  0
   15.4471    5.8316    0.0000 C   0  0
   14.7221    6.2473    0.0000 C   0  0
   13.9972    6.2473    0.0000 C   0  0
   13.2723    5.8316    0.0000 C   0  0
   12.5473    6.2473    0.0000 C   0  0
   11.8224    6.2473    0.0000 C   0  0
   11.0975    5.8316    0.0000 C   0  0
   10.3725    6.2473    0.0000 C   0  0
    9.6476    6.2473    0.0000 C   0  0
    8.9227    5.8316    0.0000 C   0  0
    8.1978    6.2473    0.0000 C   0  0
    7.4728    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3238    7.3808    0.0000 C   0  0
   16.5989    6.9666    0.0000 C   0  0
   15.8740    7.3808    0.0000 C   0  0
   15.1490    6.9666    0.0000 C   0  0
   14.4241    7.3808    0.0000 C   0  0
   13.6992    6.9666    0.0000 C   0  0
   12.9742    7.3808    0.0000 C   0  0
   12.2493    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    7.3808    0.0000 C   0  0
   10.0745    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8997    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5083   10.0448    0.0000 C   0  0
   20.7834    9.6296    0.0000 C   0  0
   20.0584   10.0448    0.0000 C   0  0
   19.3335    9.6296    0.0000 C   0  0
   18.6086   10.0448    0.0000 C   0  0
   17.8836    9.6296    0.0000 C   0  0
   17.1587   10.0448    0.0000 C   0  0
   16.4338    9.6296    0.0000 C   0  0
   15.7088   10.0448    0.0000 C   0  0
   14.9839    9.6296    0.0000 C   0  0
   14.2590   10.0448    0.0000 C   0  0
   13.5341   10.0448    0.0000 C   0  0
   12.8091    9.6296    0.0000 C   0  0
   12.0842   10.0448    0.0000 C   0  0
   11.3593    9.6296    0.0000 C   0  0
   10.6343   10.0448    0.0000 C   0  0
    9.9094    9.6296    0.0000 C   0  0
    9.1845   10.0448    0.0000 C   0  0
    8.4595    9.6296    0.0000 C   0  0
    7.7346   10.0448    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011924

> <Synonyms>
LMGL03011924

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011924

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24606

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0721    7.3808    0.0000 C   0  0
   21.3526    6.9666    0.0000 C   0  0  1  0  0  0
   20.6334    7.3808    0.0000 C   0  0
   19.9139    6.9666    0.0000 O   0  0
   19.1947    7.3808    0.0000 C   0  0
   19.1947    8.2121    0.0000 O   0  0
   20.9369    6.2473    0.0000 O   0  0
   20.2176    5.8315    0.0000 C   0  0
   20.2176    5.0000    0.0000 O   0  0
   19.4984    6.2473    0.0000 C   0  0
   18.4755    6.9666    0.0000 C   0  0
   22.0721    8.2114    0.0000 O   0  0
   22.6594    8.7988    0.0000 C   0  0
   22.6594    9.6295    0.0000 C   0  0
   23.3788    8.3834    0.0000 O   0  0
   18.7736    5.8315    0.0000 C   0  0
   18.0487    6.2473    0.0000 C   0  0
   17.3237    5.8315    0.0000 C   0  0
   16.5988    6.2473    0.0000 C   0  0
   15.8739    5.8315    0.0000 C   0  0
   15.1490    6.2473    0.0000 C   0  0
   14.4240    5.8315    0.0000 C   0  0
   13.6991    6.2473    0.0000 C   0  0
   12.9742    6.2473    0.0000 C   0  0
   12.2493    5.8315    0.0000 C   0  0
   11.5243    6.2473    0.0000 C   0  0
   10.7994    6.2473    0.0000 C   0  0
   10.0745    5.8315    0.0000 C   0  0
    9.3496    6.2473    0.0000 C   0  0
    8.6246    6.2473    0.0000 C   0  0
    7.8997    5.8315    0.0000 C   0  0
    7.1748    6.2473    0.0000 C   0  0
    6.4499    5.8315    0.0000 C   0  0
    5.7249    6.2473    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.7506    7.3808    0.0000 C   0  0
   17.0257    6.9666    0.0000 C   0  0
   16.3008    7.3808    0.0000 C   0  0
   15.5759    6.9666    0.0000 C   0  0
   14.8509    7.3808    0.0000 C   0  0
   14.1260    6.9666    0.0000 C   0  0
   13.4011    7.3808    0.0000 C   0  0
   12.6762    6.9666    0.0000 C   0  0
   11.9512    7.3808    0.0000 C   0  0
   11.2263    6.9666    0.0000 C   0  0
   10.5014    7.3808    0.0000 C   0  0
    9.7765    6.9666    0.0000 C   0  0
    9.0515    7.3808    0.0000 C   0  0
    8.3266    6.9666    0.0000 C   0  0
    7.6017    7.3808    0.0000 C   0  0
    6.8768    6.9666    0.0000 C   0  0
   21.9351   10.0448    0.0000 C   0  0
   21.2101    9.6296    0.0000 C   0  0
   20.4852   10.0448    0.0000 C   0  0
   19.7603    9.6296    0.0000 C   0  0
   19.0354   10.0448    0.0000 C   0  0
   18.3104    9.6296    0.0000 C   0  0
   17.5855   10.0448    0.0000 C   0  0
   16.8606    9.6296    0.0000 C   0  0
   16.1357    9.6296    0.0000 C   0  0
   15.4107   10.0448    0.0000 C   0  0
   14.6858    9.6296    0.0000 C   0  0
   13.9609    9.6296    0.0000 C   0  0
   13.2360   10.0448    0.0000 C   0  0
   12.5110    9.6296    0.0000 C   0  0
   11.7861    9.6296    0.0000 C   0  0
   11.0612   10.0448    0.0000 C   0  0
   10.3363    9.6296    0.0000 C   0  0
    9.6113   10.0448    0.0000 C   0  0
    8.8864    9.6296    0.0000 C   0  0
    8.1615   10.0448    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011925

> <Synonyms>
LMGL03011925

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011925

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24607

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0397    7.3763    0.0000 C   0  0
   21.3215    6.9628    0.0000 C   0  0  1  0  0  0
   20.6037    7.3763    0.0000 C   0  0
   19.8856    6.9628    0.0000 O   0  0
   19.1678    7.3763    0.0000 C   0  0
   19.1678    8.2060    0.0000 O   0  0
   20.9066    6.2449    0.0000 O   0  0
   20.1887    5.8300    0.0000 C   0  0
   20.1887    5.0000    0.0000 O   0  0
   19.4709    6.2449    0.0000 C   0  0
   18.4499    6.9628    0.0000 C   0  0
   22.0397    8.2053    0.0000 O   0  0
   22.6258    8.7916    0.0000 C   0  0
   22.6258    9.6207    0.0000 C   0  0
   23.3438    8.3770    0.0000 O   0  0
   18.7474    5.8300    0.0000 C   0  0
   18.0239    6.2449    0.0000 C   0  0
   17.3003    5.8300    0.0000 C   0  0
   16.5768    6.2449    0.0000 C   0  0
   15.8532    5.8300    0.0000 C   0  0
   15.1297    6.2449    0.0000 C   0  0
   14.4061    5.8300    0.0000 C   0  0
   13.6826    6.2449    0.0000 C   0  0
   12.9590    5.8300    0.0000 C   0  0
   12.2355    6.2449    0.0000 C   0  0
   11.5119    5.8300    0.0000 C   0  0
   10.7884    5.8300    0.0000 C   0  0
   10.0648    6.2449    0.0000 C   0  0
    9.3413    5.8300    0.0000 C   0  0
    8.6177    6.2449    0.0000 C   0  0
    7.8942    5.8300    0.0000 C   0  0
    7.1706    6.2449    0.0000 C   0  0
    6.4471    5.8300    0.0000 C   0  0
    5.7235    6.2449    0.0000 C   0  0
    5.0000    5.8300    0.0000 C   0  0
   17.7264    7.3763    0.0000 C   0  0
   17.0029    6.9628    0.0000 C   0  0
   16.2793    7.3763    0.0000 C   0  0
   15.5558    6.9628    0.0000 C   0  0
   14.8322    7.3763    0.0000 C   0  0
   14.1087    6.9628    0.0000 C   0  0
   13.3851    7.3763    0.0000 C   0  0
   12.6616    7.3763    0.0000 C   0  0
   11.9380    6.9628    0.0000 C   0  0
   11.2145    7.3763    0.0000 C   0  0
   10.4909    6.9628    0.0000 C   0  0
    9.7674    7.3763    0.0000 C   0  0
    9.0438    6.9628    0.0000 C   0  0
    8.3203    7.3763    0.0000 C   0  0
    7.5967    6.9628    0.0000 C   0  0
    6.8732    7.3763    0.0000 C   0  0
   21.9029   10.0352    0.0000 C   0  0
   21.1793    9.6208    0.0000 C   0  0
   20.4558   10.0352    0.0000 C   0  0
   19.7322    9.6208    0.0000 C   0  0
   19.0087   10.0352    0.0000 C   0  0
   18.2851    9.6208    0.0000 C   0  0
   17.5616   10.0352    0.0000 C   0  0
   16.8380    9.6208    0.0000 C   0  0
   16.1145    9.6208    0.0000 C   0  0
   15.3910   10.0352    0.0000 C   0  0
   14.6674    9.6208    0.0000 C   0  0
   13.9439    9.6208    0.0000 C   0  0
   13.2203   10.0352    0.0000 C   0  0
   12.4968    9.6208    0.0000 C   0  0
   11.7732    9.6208    0.0000 C   0  0
   11.0497   10.0352    0.0000 C   0  0
   10.3261    9.6208    0.0000 C   0  0
    9.6026   10.0352    0.0000 C   0  0
    8.8790    9.6208    0.0000 C   0  0
    8.1555   10.0352    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011926

> <Synonyms>
LMGL03011926

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011926

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24608

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0394    7.3762    0.0000 C   0  0
   21.3213    6.9628    0.0000 C   0  0  1  0  0  0
   20.6035    7.3762    0.0000 C   0  0
   19.8854    6.9628    0.0000 O   0  0
   19.1676    7.3762    0.0000 C   0  0
   19.1676    8.2060    0.0000 O   0  0
   20.9064    6.2449    0.0000 O   0  0
   20.1885    5.8300    0.0000 C   0  0
   20.1885    5.0000    0.0000 O   0  0
   19.4707    6.2449    0.0000 C   0  0
   18.4497    6.9628    0.0000 C   0  0
   22.0394    8.2053    0.0000 O   0  0
   22.6256    8.7915    0.0000 C   0  0
   22.6256    9.6206    0.0000 C   0  0
   23.3436    8.3769    0.0000 O   0  0
   18.7472    5.8300    0.0000 C   0  0
   18.0237    6.2449    0.0000 C   0  0
   17.3002    5.8300    0.0000 C   0  0
   16.5766    6.2449    0.0000 C   0  0
   15.8531    5.8300    0.0000 C   0  0
   15.1295    6.2449    0.0000 C   0  0
   14.4060    5.8300    0.0000 C   0  0
   13.6825    6.2449    0.0000 C   0  0
   12.9589    5.8300    0.0000 C   0  0
   12.2354    6.2449    0.0000 C   0  0
   11.5118    5.8300    0.0000 C   0  0
   10.7883    6.2449    0.0000 C   0  0
   10.0648    5.8300    0.0000 C   0  0
    9.3412    6.2449    0.0000 C   0  0
    8.6177    5.8300    0.0000 C   0  0
    7.8942    6.2449    0.0000 C   0  0
    7.1706    5.8300    0.0000 C   0  0
    6.4471    6.2449    0.0000 C   0  0
    5.7235    5.8300    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
   17.7262    7.3762    0.0000 C   0  0
   17.0027    6.9628    0.0000 C   0  0
   16.2792    7.3762    0.0000 C   0  0
   15.5556    6.9628    0.0000 C   0  0
   14.8321    7.3762    0.0000 C   0  0
   14.1085    6.9628    0.0000 C   0  0
   13.3850    7.3762    0.0000 C   0  0
   12.6615    7.3762    0.0000 C   0  0
   11.9379    6.9628    0.0000 C   0  0
   11.2144    7.3762    0.0000 C   0  0
   10.4909    7.3762    0.0000 C   0  0
    9.7673    6.9628    0.0000 C   0  0
    9.0438    7.3762    0.0000 C   0  0
    8.3202    6.9628    0.0000 C   0  0
    7.5967    7.3762    0.0000 C   0  0
    6.8732    6.9628    0.0000 C   0  0
   21.9027   10.0351    0.0000 C   0  0
   21.1791    9.6207    0.0000 C   0  0
   20.4556   10.0351    0.0000 C   0  0
   19.7321    9.6207    0.0000 C   0  0
   19.0085   10.0351    0.0000 C   0  0
   18.2850    9.6207    0.0000 C   0  0
   17.5614   10.0351    0.0000 C   0  0
   16.8379    9.6207    0.0000 C   0  0
   16.1144    9.6207    0.0000 C   0  0
   15.3908   10.0351    0.0000 C   0  0
   14.6673    9.6207    0.0000 C   0  0
   13.9437    9.6207    0.0000 C   0  0
   13.2202   10.0351    0.0000 C   0  0
   12.4967    9.6207    0.0000 C   0  0
   11.7731    9.6207    0.0000 C   0  0
   11.0496   10.0351    0.0000 C   0  0
   10.3260    9.6207    0.0000 C   0  0
    9.6025   10.0351    0.0000 C   0  0
    8.8790    9.6207    0.0000 C   0  0
    8.1554   10.0351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011927

> <Synonyms>
LMGL03011927

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011927

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24609

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3495    7.3811    0.0000 C   0  0
   20.6300    6.9668    0.0000 C   0  0  1  0  0  0
   19.9107    7.3811    0.0000 C   0  0
   19.1911    6.9668    0.0000 O   0  0
   18.4718    7.3811    0.0000 C   0  0
   18.4718    8.2126    0.0000 O   0  0
   20.2142    6.2475    0.0000 O   0  0
   19.4948    5.8317    0.0000 C   0  0
   19.4948    5.0000    0.0000 O   0  0
   18.7755    6.2475    0.0000 C   0  0
   17.7524    6.9668    0.0000 C   0  0
   21.3495    8.2119    0.0000 O   0  0
   21.9369    8.7994    0.0000 C   0  0
   21.9369    9.6301    0.0000 C   0  0
   22.6564    8.3839    0.0000 O   0  0
   18.0506    5.8317    0.0000 C   0  0
   17.3255    6.2475    0.0000 C   0  0
   16.6005    5.8317    0.0000 C   0  0
   15.8755    6.2475    0.0000 C   0  0
   15.1504    5.8317    0.0000 C   0  0
   14.4254    6.2475    0.0000 C   0  0
   13.7004    5.8317    0.0000 C   0  0
   12.9753    6.2475    0.0000 C   0  0
   12.2503    5.8317    0.0000 C   0  0
   11.5253    6.2475    0.0000 C   0  0
   10.8002    5.8317    0.0000 C   0  0
   10.0752    6.2475    0.0000 C   0  0
    9.3502    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9001    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.0275    7.3811    0.0000 C   0  0
   16.3024    6.9668    0.0000 C   0  0
   15.5774    7.3811    0.0000 C   0  0
   14.8524    6.9668    0.0000 C   0  0
   14.1273    7.3811    0.0000 C   0  0
   13.4023    6.9668    0.0000 C   0  0
   12.6773    7.3811    0.0000 C   0  0
   11.9522    7.3811    0.0000 C   0  0
   11.2272    6.9668    0.0000 C   0  0
   10.5022    7.3811    0.0000 C   0  0
    9.7771    7.3811    0.0000 C   0  0
    9.0521    6.9668    0.0000 C   0  0
    8.3271    7.3811    0.0000 C   0  0
    7.6021    7.3811    0.0000 C   0  0
    6.8770    6.9668    0.0000 C   0  0
    6.1520    7.3811    0.0000 C   0  0
   21.2125   10.0455    0.0000 C   0  0
   20.4875    9.6302    0.0000 C   0  0
   19.7624   10.0455    0.0000 C   0  0
   19.0374    9.6302    0.0000 C   0  0
   18.3124   10.0455    0.0000 C   0  0
   17.5873    9.6302    0.0000 C   0  0
   16.8623   10.0455    0.0000 C   0  0
   16.1373    9.6302    0.0000 C   0  0
   15.4122    9.6302    0.0000 C   0  0
   14.6872   10.0455    0.0000 C   0  0
   13.9622    9.6302    0.0000 C   0  0
   13.2372    9.6302    0.0000 C   0  0
   12.5121   10.0455    0.0000 C   0  0
   11.7871    9.6302    0.0000 C   0  0
   11.0621    9.6302    0.0000 C   0  0
   10.3370   10.0455    0.0000 C   0  0
    9.6120    9.6302    0.0000 C   0  0
    8.8870   10.0455    0.0000 C   0  0
    8.1619    9.6302    0.0000 C   0  0
    7.4369   10.0455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011928

> <Synonyms>
LMGL03011928

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011928

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24610

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9847    7.3904    0.0000 C   0  0
   20.2623    6.9745    0.0000 C   0  0  1  0  0  0
   19.5402    7.3904    0.0000 C   0  0
   18.8178    6.9745    0.0000 O   0  0
   18.0957    7.3904    0.0000 C   0  0
   18.0957    8.2251    0.0000 O   0  0
   19.8449    6.2523    0.0000 O   0  0
   19.1227    5.8349    0.0000 C   0  0
   19.1227    5.0000    0.0000 O   0  0
   18.4006    6.2523    0.0000 C   0  0
   17.3735    6.9745    0.0000 C   0  0
   20.9847    8.2244    0.0000 O   0  0
   21.5744    8.8142    0.0000 C   0  0
   21.5744    9.6482    0.0000 C   0  0
   22.2967    8.3971    0.0000 O   0  0
   17.6729    5.8349    0.0000 C   0  0
   16.9450    6.2523    0.0000 C   0  0
   16.2171    5.8349    0.0000 C   0  0
   15.4893    5.8349    0.0000 C   0  0
   14.7614    6.2523    0.0000 C   0  0
   14.0336    5.8349    0.0000 C   0  0
   13.3057    5.8349    0.0000 C   0  0
   12.5778    6.2523    0.0000 C   0  0
   11.8500    5.8349    0.0000 C   0  0
   11.1221    5.8349    0.0000 C   0  0
   10.3943    6.2523    0.0000 C   0  0
    9.6664    5.8349    0.0000 C   0  0
    8.9385    5.8349    0.0000 C   0  0
    8.2107    6.2523    0.0000 C   0  0
    7.4828    5.8349    0.0000 C   0  0
    6.7550    5.8349    0.0000 C   0  0
    6.0271    6.2523    0.0000 C   0  0
    5.2992    5.8349    0.0000 C   0  0
   16.6458    7.3904    0.0000 C   0  0
   15.9179    6.9745    0.0000 C   0  0
   15.1900    7.3904    0.0000 C   0  0
   14.4622    6.9745    0.0000 C   0  0
   13.7343    7.3904    0.0000 C   0  0
   13.0065    6.9745    0.0000 C   0  0
   12.2786    7.3904    0.0000 C   0  0
   11.5507    6.9745    0.0000 C   0  0
   10.8229    7.3904    0.0000 C   0  0
   10.0950    6.9745    0.0000 C   0  0
    9.3672    7.3904    0.0000 C   0  0
    8.6393    6.9745    0.0000 C   0  0
    7.9114    7.3904    0.0000 C   0  0
    7.1836    6.9745    0.0000 C   0  0
    6.4557    7.3904    0.0000 C   0  0
    5.7279    6.9745    0.0000 C   0  0
    5.0000    7.3904    0.0000 C   0  0
   20.8471   10.0652    0.0000 C   0  0
   20.1193    9.6483    0.0000 C   0  0
   19.3914   10.0652    0.0000 C   0  0
   18.6636    9.6483    0.0000 C   0  0
   17.9357   10.0652    0.0000 C   0  0
   17.2078    9.6483    0.0000 C   0  0
   16.4800   10.0652    0.0000 C   0  0
   15.7521    9.6483    0.0000 C   0  0
   15.0243    9.6483    0.0000 C   0  0
   14.2964   10.0652    0.0000 C   0  0
   13.5685    9.6483    0.0000 C   0  0
   12.8407    9.6483    0.0000 C   0  0
   12.1128   10.0652    0.0000 C   0  0
   11.3850    9.6483    0.0000 C   0  0
   10.6571    9.6483    0.0000 C   0  0
    9.9292   10.0652    0.0000 C   0  0
    9.2014    9.6483    0.0000 C   0  0
    8.4735   10.0652    0.0000 C   0  0
    7.7457    9.6483    0.0000 C   0  0
    7.0178   10.0652    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011929

> <Synonyms>
LMGL03011929

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011929

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24611

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6771    7.3853    0.0000 C   0  0
   20.9563    6.9703    0.0000 C   0  0  1  0  0  0
   20.2357    7.3853    0.0000 C   0  0
   19.5148    6.9703    0.0000 O   0  0
   18.7943    7.3853    0.0000 C   0  0
   18.7943    8.2183    0.0000 O   0  0
   20.5398    6.2497    0.0000 O   0  0
   19.8191    5.8331    0.0000 C   0  0
   19.8191    5.0000    0.0000 O   0  0
   19.0985    6.2497    0.0000 C   0  0
   18.0736    6.9703    0.0000 C   0  0
   21.6771    8.2176    0.0000 O   0  0
   22.2656    8.8061    0.0000 C   0  0
   22.2656    9.6383    0.0000 C   0  0
   22.9863    8.3899    0.0000 O   0  0
   18.3723    5.8331    0.0000 C   0  0
   17.6460    6.2497    0.0000 C   0  0
   16.9197    5.8331    0.0000 C   0  0
   16.1934    5.8331    0.0000 C   0  0
   15.4670    6.2497    0.0000 C   0  0
   14.7407    5.8331    0.0000 C   0  0
   14.0144    5.8331    0.0000 C   0  0
   13.2881    6.2497    0.0000 C   0  0
   12.5618    5.8331    0.0000 C   0  0
   11.8355    5.8331    0.0000 C   0  0
   11.1091    6.2497    0.0000 C   0  0
   10.3828    5.8331    0.0000 C   0  0
    9.6565    5.8331    0.0000 C   0  0
    8.9302    6.2497    0.0000 C   0  0
    8.2039    5.8331    0.0000 C   0  0
    7.4775    6.2497    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2497    0.0000 C   0  0
   17.3474    7.3853    0.0000 C   0  0
   16.6211    6.9703    0.0000 C   0  0
   15.8948    7.3853    0.0000 C   0  0
   15.1684    6.9703    0.0000 C   0  0
   14.4421    7.3853    0.0000 C   0  0
   13.7158    6.9703    0.0000 C   0  0
   12.9895    7.3853    0.0000 C   0  0
   12.2632    6.9703    0.0000 C   0  0
   11.5369    7.3853    0.0000 C   0  0
   10.8105    6.9703    0.0000 C   0  0
   10.0842    7.3853    0.0000 C   0  0
    9.3579    6.9703    0.0000 C   0  0
    8.6316    7.3853    0.0000 C   0  0
    7.9053    6.9703    0.0000 C   0  0
    7.1790    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5399   10.0545    0.0000 C   0  0
   20.8135    9.6384    0.0000 C   0  0
   20.0872   10.0545    0.0000 C   0  0
   19.3609    9.6384    0.0000 C   0  0
   18.6346   10.0545    0.0000 C   0  0
   17.9083    9.6384    0.0000 C   0  0
   17.1819   10.0545    0.0000 C   0  0
   16.4556    9.6384    0.0000 C   0  0
   15.7293    9.6384    0.0000 C   0  0
   15.0030   10.0545    0.0000 C   0  0
   14.2767    9.6384    0.0000 C   0  0
   13.5504    9.6384    0.0000 C   0  0
   12.8240   10.0545    0.0000 C   0  0
   12.0977    9.6384    0.0000 C   0  0
   11.3714    9.6384    0.0000 C   0  0
   10.6451   10.0545    0.0000 C   0  0
    9.9188    9.6384    0.0000 C   0  0
    9.1925   10.0545    0.0000 C   0  0
    8.4661    9.6384    0.0000 C   0  0
    7.7398   10.0545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011930

> <Synonyms>
LMGL03011930

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011930

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24612

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6769    7.3853    0.0000 C   0  0
   20.9561    6.9703    0.0000 C   0  0  1  0  0  0
   20.2355    7.3853    0.0000 C   0  0
   19.5147    6.9703    0.0000 O   0  0
   18.7941    7.3853    0.0000 C   0  0
   18.7941    8.2182    0.0000 O   0  0
   20.5396    6.2497    0.0000 O   0  0
   19.8189    5.8331    0.0000 C   0  0
   19.8189    5.0000    0.0000 O   0  0
   19.0983    6.2497    0.0000 C   0  0
   18.0734    6.9703    0.0000 C   0  0
   21.6769    8.2175    0.0000 O   0  0
   22.2653    8.8061    0.0000 C   0  0
   22.2653    9.6383    0.0000 C   0  0
   22.9861    8.3898    0.0000 O   0  0
   18.3721    5.8331    0.0000 C   0  0
   17.6458    6.2497    0.0000 C   0  0
   16.9195    5.8331    0.0000 C   0  0
   16.1932    6.2497    0.0000 C   0  0
   15.4669    5.8331    0.0000 C   0  0
   14.7406    6.2497    0.0000 C   0  0
   14.0143    6.2497    0.0000 C   0  0
   13.2880    5.8331    0.0000 C   0  0
   12.5617    6.2497    0.0000 C   0  0
   11.8354    6.2497    0.0000 C   0  0
   11.1091    5.8331    0.0000 C   0  0
   10.3827    6.2497    0.0000 C   0  0
    9.6564    6.2497    0.0000 C   0  0
    8.9301    5.8331    0.0000 C   0  0
    8.2038    6.2497    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2497    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3472    7.3853    0.0000 C   0  0
   16.6209    6.9703    0.0000 C   0  0
   15.8946    7.3853    0.0000 C   0  0
   15.1683    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    7.3853    0.0000 C   0  0
   10.0842    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    6.9703    0.0000 C   0  0
    7.9052    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5396   10.0544    0.0000 C   0  0
   20.8133    9.6384    0.0000 C   0  0
   20.0870   10.0544    0.0000 C   0  0
   19.3607    9.6384    0.0000 C   0  0
   18.6344   10.0544    0.0000 C   0  0
   17.9081    9.6384    0.0000 C   0  0
   17.1818   10.0544    0.0000 C   0  0
   16.4555    9.6384    0.0000 C   0  0
   15.7292    9.6384    0.0000 C   0  0
   15.0029   10.0544    0.0000 C   0  0
   14.2766    9.6384    0.0000 C   0  0
   13.5503    9.6384    0.0000 C   0  0
   12.8239   10.0544    0.0000 C   0  0
   12.0976    9.6384    0.0000 C   0  0
   11.3713    9.6384    0.0000 C   0  0
   10.6450   10.0544    0.0000 C   0  0
    9.9187    9.6384    0.0000 C   0  0
    9.1924   10.0544    0.0000 C   0  0
    8.4661    9.6384    0.0000 C   0  0
    7.7398   10.0544    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011931

> <Synonyms>
LMGL03011931

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011931

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24613

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6767    7.3853    0.0000 C   0  0
   20.9559    6.9703    0.0000 C   0  0  1  0  0  0
   20.2353    7.3853    0.0000 C   0  0
   19.5145    6.9703    0.0000 O   0  0
   18.7939    7.3853    0.0000 C   0  0
   18.7939    8.2182    0.0000 O   0  0
   20.5394    6.2496    0.0000 O   0  0
   19.8187    5.8331    0.0000 C   0  0
   19.8187    5.0000    0.0000 O   0  0
   19.0982    6.2496    0.0000 C   0  0
   18.0733    6.9703    0.0000 C   0  0
   21.6767    8.2175    0.0000 O   0  0
   22.2651    8.8060    0.0000 C   0  0
   22.2651    9.6382    0.0000 C   0  0
   22.9859    8.3898    0.0000 O   0  0
   18.3720    5.8331    0.0000 C   0  0
   17.6457    6.2496    0.0000 C   0  0
   16.9194    5.8331    0.0000 C   0  0
   16.1931    6.2496    0.0000 C   0  0
   15.4668    5.8331    0.0000 C   0  0
   14.7405    6.2496    0.0000 C   0  0
   14.0142    5.8331    0.0000 C   0  0
   13.2879    6.2496    0.0000 C   0  0
   12.5616    5.8331    0.0000 C   0  0
   11.8353    5.8331    0.0000 C   0  0
   11.1090    6.2496    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    5.8331    0.0000 C   0  0
    8.9301    6.2496    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    6.2496    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2496    0.0000 C   0  0
   17.3471    7.3853    0.0000 C   0  0
   16.6208    6.9703    0.0000 C   0  0
   15.8945    7.3853    0.0000 C   0  0
   15.1682    6.9703    0.0000 C   0  0
   14.4419    7.3853    0.0000 C   0  0
   13.7156    6.9703    0.0000 C   0  0
   12.9893    7.3853    0.0000 C   0  0
   12.2630    6.9703    0.0000 C   0  0
   11.5367    7.3853    0.0000 C   0  0
   10.8104    7.3853    0.0000 C   0  0
   10.0841    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    7.3853    0.0000 C   0  0
    7.9052    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5394   10.0543    0.0000 C   0  0
   20.8131    9.6383    0.0000 C   0  0
   20.0868   10.0543    0.0000 C   0  0
   19.3605    9.6383    0.0000 C   0  0
   18.6342   10.0543    0.0000 C   0  0
   17.9079    9.6383    0.0000 C   0  0
   17.1816   10.0543    0.0000 C   0  0
   16.4553    9.6383    0.0000 C   0  0
   15.7290    9.6383    0.0000 C   0  0
   15.0027   10.0543    0.0000 C   0  0
   14.2764    9.6383    0.0000 C   0  0
   13.5501    9.6383    0.0000 C   0  0
   12.8238   10.0543    0.0000 C   0  0
   12.0975    9.6383    0.0000 C   0  0
   11.3713    9.6383    0.0000 C   0  0
   10.6450   10.0543    0.0000 C   0  0
    9.9187    9.6383    0.0000 C   0  0
    9.1924   10.0543    0.0000 C   0  0
    8.4661    9.6383    0.0000 C   0  0
    7.7398   10.0543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011932

> <Synonyms>
LMGL03011932

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011932

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24614

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0422    7.3766    0.0000 C   0  0
   21.3240    6.9631    0.0000 C   0  0  1  0  0  0
   20.6060    7.3766    0.0000 C   0  0
   19.8878    6.9631    0.0000 O   0  0
   19.1699    7.3766    0.0000 C   0  0
   19.1699    8.2065    0.0000 O   0  0
   20.9090    6.2451    0.0000 O   0  0
   20.1909    5.8301    0.0000 C   0  0
   20.1909    5.0000    0.0000 O   0  0
   19.4730    6.2451    0.0000 C   0  0
   18.4519    6.9631    0.0000 C   0  0
   22.0422    8.2058    0.0000 O   0  0
   22.6284    8.7922    0.0000 C   0  0
   22.6284    9.6213    0.0000 C   0  0
   23.3466    8.3775    0.0000 O   0  0
   18.7495    5.8301    0.0000 C   0  0
   18.0258    6.2451    0.0000 C   0  0
   17.3021    5.8301    0.0000 C   0  0
   16.5785    6.2451    0.0000 C   0  0
   15.8548    5.8301    0.0000 C   0  0
   15.1312    6.2451    0.0000 C   0  0
   14.4075    5.8301    0.0000 C   0  0
   13.6839    6.2451    0.0000 C   0  0
   12.9602    5.8301    0.0000 C   0  0
   12.2366    6.2451    0.0000 C   0  0
   11.5129    5.8301    0.0000 C   0  0
   10.7892    5.8301    0.0000 C   0  0
   10.0656    6.2451    0.0000 C   0  0
    9.3419    5.8301    0.0000 C   0  0
    8.6183    5.8301    0.0000 C   0  0
    7.8946    6.2451    0.0000 C   0  0
    7.1710    5.8301    0.0000 C   0  0
    6.4473    6.2451    0.0000 C   0  0
    5.7237    5.8301    0.0000 C   0  0
    5.0000    6.2451    0.0000 C   0  0
   17.7283    7.3766    0.0000 C   0  0
   17.0046    6.9631    0.0000 C   0  0
   16.2810    7.3766    0.0000 C   0  0
   15.5573    6.9631    0.0000 C   0  0
   14.8337    7.3766    0.0000 C   0  0
   14.1100    6.9631    0.0000 C   0  0
   13.3864    7.3766    0.0000 C   0  0
   12.6627    7.3766    0.0000 C   0  0
   11.9391    6.9631    0.0000 C   0  0
   11.2154    7.3766    0.0000 C   0  0
   10.4917    6.9631    0.0000 C   0  0
    9.7681    7.3766    0.0000 C   0  0
    9.0444    6.9631    0.0000 C   0  0
    8.3208    7.3766    0.0000 C   0  0
    7.5971    6.9631    0.0000 C   0  0
   21.9054   10.0359    0.0000 C   0  0
   21.1817    9.6214    0.0000 C   0  0
   20.4581   10.0359    0.0000 C   0  0
   19.7344    9.6214    0.0000 C   0  0
   19.0108   10.0359    0.0000 C   0  0
   18.2871    9.6214    0.0000 C   0  0
   17.5635   10.0359    0.0000 C   0  0
   16.8398    9.6214    0.0000 C   0  0
   16.1162   10.0359    0.0000 C   0  0
   15.3925    9.6214    0.0000 C   0  0
   14.6688   10.0359    0.0000 C   0  0
   13.9452   10.0359    0.0000 C   0  0
   13.2215    9.6214    0.0000 C   0  0
   12.4979   10.0359    0.0000 C   0  0
   11.7742   10.0359    0.0000 C   0  0
   11.0506    9.6214    0.0000 C   0  0
   10.3269   10.0359    0.0000 C   0  0
    9.6033    9.6214    0.0000 C   0  0
    8.8796   10.0359    0.0000 C   0  0
    8.1559    9.6214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011933

> <Synonyms>
LMGL03011933

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011933

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24615

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1075    7.3857    0.0000 C   0  0
   21.3865    6.9706    0.0000 C   0  0  1  0  0  0
   20.6658    7.3857    0.0000 C   0  0
   19.9448    6.9706    0.0000 O   0  0
   19.2242    7.3857    0.0000 C   0  0
   19.2242    8.2188    0.0000 O   0  0
   20.9699    6.2499    0.0000 O   0  0
   20.2491    5.8333    0.0000 C   0  0
   20.2491    5.0000    0.0000 O   0  0
   19.5284    6.2499    0.0000 C   0  0
   18.5034    6.9706    0.0000 C   0  0
   22.1075    8.2181    0.0000 O   0  0
   22.6960    8.8067    0.0000 C   0  0
   22.6960    9.6390    0.0000 C   0  0
   23.4168    8.3904    0.0000 O   0  0
   18.8021    5.8333    0.0000 C   0  0
   18.0757    6.2499    0.0000 C   0  0
   17.3493    5.8333    0.0000 C   0  0
   16.6228    6.2499    0.0000 C   0  0
   15.8964    5.8333    0.0000 C   0  0
   15.1700    6.2499    0.0000 C   0  0
   14.4436    5.8333    0.0000 C   0  0
   13.7171    6.2499    0.0000 C   0  0
   12.9907    6.2499    0.0000 C   0  0
   12.2643    5.8333    0.0000 C   0  0
   11.5378    6.2499    0.0000 C   0  0
   10.8114    6.2499    0.0000 C   0  0
   10.0850    5.8333    0.0000 C   0  0
    9.3586    6.2499    0.0000 C   0  0
    8.6321    6.2499    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.7770    7.3857    0.0000 C   0  0
   17.0506    6.9706    0.0000 C   0  0
   16.3242    7.3857    0.0000 C   0  0
   15.5978    6.9706    0.0000 C   0  0
   14.8713    7.3857    0.0000 C   0  0
   14.1449    6.9706    0.0000 C   0  0
   13.4185    7.3857    0.0000 C   0  0
   12.6921    7.3857    0.0000 C   0  0
   11.9656    6.9706    0.0000 C   0  0
   11.2392    7.3857    0.0000 C   0  0
   10.5128    7.3857    0.0000 C   0  0
    9.7863    6.9706    0.0000 C   0  0
    9.0599    7.3857    0.0000 C   0  0
    8.3335    6.9706    0.0000 C   0  0
    7.6071    7.3857    0.0000 C   0  0
   21.9701   10.0552    0.0000 C   0  0
   21.2437    9.6391    0.0000 C   0  0
   20.5173   10.0552    0.0000 C   0  0
   19.7909    9.6391    0.0000 C   0  0
   19.0644   10.0552    0.0000 C   0  0
   18.3380    9.6391    0.0000 C   0  0
   17.6116   10.0552    0.0000 C   0  0
   16.8852    9.6391    0.0000 C   0  0
   16.1587   10.0552    0.0000 C   0  0
   15.4323    9.6391    0.0000 C   0  0
   14.7059   10.0552    0.0000 C   0  0
   13.9794   10.0552    0.0000 C   0  0
   13.2530    9.6391    0.0000 C   0  0
   12.5266   10.0552    0.0000 C   0  0
   11.8002   10.0552    0.0000 C   0  0
   11.0737    9.6391    0.0000 C   0  0
   10.3473   10.0552    0.0000 C   0  0
    9.6209    9.6391    0.0000 C   0  0
    8.8945   10.0552    0.0000 C   0  0
    8.1680    9.6391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011934

> <Synonyms>
LMGL03011934

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011934

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24616

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9759    7.3674    0.0000 C   0  0
   21.2604    6.9555    0.0000 C   0  0  1  0  0  0
   20.5453    7.3674    0.0000 C   0  0
   19.8299    6.9555    0.0000 O   0  0
   19.1147    7.3674    0.0000 C   0  0
   19.1147    8.1940    0.0000 O   0  0
   20.8471    6.2402    0.0000 O   0  0
   20.1318    5.8269    0.0000 C   0  0
   20.1318    5.0000    0.0000 O   0  0
   19.4167    6.2402    0.0000 C   0  0
   18.3995    6.9555    0.0000 C   0  0
   21.9759    8.1933    0.0000 O   0  0
   22.5599    8.7774    0.0000 C   0  0
   22.5599    9.6034    0.0000 C   0  0
   23.2752    8.3643    0.0000 O   0  0
   18.6960    5.8269    0.0000 C   0  0
   17.9751    6.2402    0.0000 C   0  0
   17.2543    5.8269    0.0000 C   0  0
   16.5334    6.2402    0.0000 C   0  0
   15.8126    5.8269    0.0000 C   0  0
   15.0918    6.2402    0.0000 C   0  0
   14.3709    5.8269    0.0000 C   0  0
   13.6501    6.2402    0.0000 C   0  0
   12.9292    5.8269    0.0000 C   0  0
   12.2084    6.2402    0.0000 C   0  0
   11.4876    5.8269    0.0000 C   0  0
   10.7667    5.8269    0.0000 C   0  0
   10.0459    6.2402    0.0000 C   0  0
    9.3250    5.8269    0.0000 C   0  0
    8.6042    6.2402    0.0000 C   0  0
    7.8834    5.8269    0.0000 C   0  0
    7.1625    6.2402    0.0000 C   0  0
    6.4417    5.8269    0.0000 C   0  0
    5.7208    6.2402    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   17.6788    7.3674    0.0000 C   0  0
   16.9579    6.9555    0.0000 C   0  0
   16.2371    7.3674    0.0000 C   0  0
   15.5163    6.9555    0.0000 C   0  0
   14.7954    7.3674    0.0000 C   0  0
   14.0746    6.9555    0.0000 C   0  0
   13.3537    7.3674    0.0000 C   0  0
   12.6329    6.9555    0.0000 C   0  0
   11.9121    7.3674    0.0000 C   0  0
   11.1912    6.9555    0.0000 C   0  0
   10.4704    7.3674    0.0000 C   0  0
    9.7495    6.9555    0.0000 C   0  0
    9.0287    7.3674    0.0000 C   0  0
    8.3079    6.9555    0.0000 C   0  0
    7.5870    7.3674    0.0000 C   0  0
    6.8662    6.9555    0.0000 C   0  0
   21.8396   10.0163    0.0000 C   0  0
   21.1188    9.6035    0.0000 C   0  0
   20.3979   10.0163    0.0000 C   0  0
   19.6771    9.6035    0.0000 C   0  0
   18.9563   10.0163    0.0000 C   0  0
   18.2354    9.6035    0.0000 C   0  0
   17.5146   10.0163    0.0000 C   0  0
   16.7937    9.6035    0.0000 C   0  0
   16.0729   10.0163    0.0000 C   0  0
   15.3521    9.6035    0.0000 C   0  0
   14.6312   10.0163    0.0000 C   0  0
   13.9104   10.0163    0.0000 C   0  0
   13.1895    9.6035    0.0000 C   0  0
   12.4687   10.0163    0.0000 C   0  0
   11.7479   10.0163    0.0000 C   0  0
   11.0270    9.6035    0.0000 C   0  0
   10.3062   10.0163    0.0000 C   0  0
    9.5853    9.6035    0.0000 C   0  0
    8.8645   10.0163    0.0000 C   0  0
    8.1437    9.6035    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011935

> <Synonyms>
LMGL03011935

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011935

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24617

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9757    7.3673    0.0000 C   0  0
   21.2602    6.9555    0.0000 C   0  0  1  0  0  0
   20.5451    7.3673    0.0000 C   0  0
   19.8297    6.9555    0.0000 O   0  0
   19.1146    7.3673    0.0000 C   0  0
   19.1146    8.1940    0.0000 O   0  0
   20.8469    6.2402    0.0000 O   0  0
   20.1316    5.8269    0.0000 C   0  0
   20.1316    5.0000    0.0000 O   0  0
   19.4165    6.2402    0.0000 C   0  0
   18.3993    6.9555    0.0000 C   0  0
   21.9757    8.1933    0.0000 O   0  0
   22.5596    8.7774    0.0000 C   0  0
   22.5596    9.6033    0.0000 C   0  0
   23.2750    8.3643    0.0000 O   0  0
   18.6958    5.8269    0.0000 C   0  0
   17.9749    6.2402    0.0000 C   0  0
   17.2541    5.8269    0.0000 C   0  0
   16.5333    6.2402    0.0000 C   0  0
   15.8125    5.8269    0.0000 C   0  0
   15.0916    6.2402    0.0000 C   0  0
   14.3708    5.8269    0.0000 C   0  0
   13.6500    6.2402    0.0000 C   0  0
   12.9291    5.8269    0.0000 C   0  0
   12.2083    6.2402    0.0000 C   0  0
   11.4875    5.8269    0.0000 C   0  0
   10.7666    6.2402    0.0000 C   0  0
   10.0458    5.8269    0.0000 C   0  0
    9.3250    6.2402    0.0000 C   0  0
    8.6042    5.8269    0.0000 C   0  0
    7.8833    6.2402    0.0000 C   0  0
    7.1625    5.8269    0.0000 C   0  0
    6.4417    6.2402    0.0000 C   0  0
    5.7208    5.8269    0.0000 C   0  0
    5.0000    6.2402    0.0000 C   0  0
   17.6786    7.3673    0.0000 C   0  0
   16.9578    6.9555    0.0000 C   0  0
   16.2369    7.3673    0.0000 C   0  0
   15.5161    6.9555    0.0000 C   0  0
   14.7953    7.3673    0.0000 C   0  0
   14.0745    6.9555    0.0000 C   0  0
   13.3536    7.3673    0.0000 C   0  0
   12.6328    7.3673    0.0000 C   0  0
   11.9120    6.9555    0.0000 C   0  0
   11.1911    7.3673    0.0000 C   0  0
   10.4703    6.9555    0.0000 C   0  0
    9.7495    7.3673    0.0000 C   0  0
    9.0286    6.9555    0.0000 C   0  0
    8.3078    7.3673    0.0000 C   0  0
    7.5870    6.9555    0.0000 C   0  0
    6.8662    7.3673    0.0000 C   0  0
   21.8394   10.0163    0.0000 C   0  0
   21.1186    9.6034    0.0000 C   0  0
   20.3977   10.0163    0.0000 C   0  0
   19.6769    9.6034    0.0000 C   0  0
   18.9561   10.0163    0.0000 C   0  0
   18.2352    9.6034    0.0000 C   0  0
   17.5144   10.0163    0.0000 C   0  0
   16.7936    9.6034    0.0000 C   0  0
   16.0728   10.0163    0.0000 C   0  0
   15.3519    9.6034    0.0000 C   0  0
   14.6311   10.0163    0.0000 C   0  0
   13.9103   10.0163    0.0000 C   0  0
   13.1894    9.6034    0.0000 C   0  0
   12.4686   10.0163    0.0000 C   0  0
   11.7478   10.0163    0.0000 C   0  0
   11.0269    9.6034    0.0000 C   0  0
   10.3061   10.0163    0.0000 C   0  0
    9.5853    9.6034    0.0000 C   0  0
    8.8645   10.0163    0.0000 C   0  0
    8.1436    9.6034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011936

> <Synonyms>
LMGL03011936

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011936

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24618

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.2874    7.3721    0.0000 C   0  0
   20.5705    6.9594    0.0000 C   0  0  1  0  0  0
   19.8539    7.3721    0.0000 C   0  0
   19.1371    6.9594    0.0000 O   0  0
   18.4205    7.3721    0.0000 C   0  0
   18.4205    8.2004    0.0000 O   0  0
   20.1563    6.2427    0.0000 O   0  0
   19.4396    5.8285    0.0000 C   0  0
   19.4396    5.0000    0.0000 O   0  0
   18.7231    6.2427    0.0000 C   0  0
   17.7039    6.9594    0.0000 C   0  0
   21.2874    8.1997    0.0000 O   0  0
   21.8725    8.7849    0.0000 C   0  0
   21.8725    9.6125    0.0000 C   0  0
   22.5892    8.3710    0.0000 O   0  0
   18.0009    5.8285    0.0000 C   0  0
   17.2786    6.2427    0.0000 C   0  0
   16.5564    5.8285    0.0000 C   0  0
   15.8341    6.2427    0.0000 C   0  0
   15.1118    5.8285    0.0000 C   0  0
   14.3895    6.2427    0.0000 C   0  0
   13.6673    5.8285    0.0000 C   0  0
   12.9450    6.2427    0.0000 C   0  0
   12.2227    5.8285    0.0000 C   0  0
   11.5005    6.2427    0.0000 C   0  0
   10.7782    5.8285    0.0000 C   0  0
   10.0559    6.2427    0.0000 C   0  0
    9.3336    5.8285    0.0000 C   0  0
    8.6114    6.2427    0.0000 C   0  0
    7.8891    5.8285    0.0000 C   0  0
    7.1668    6.2427    0.0000 C   0  0
    6.4445    5.8285    0.0000 C   0  0
    5.7223    6.2427    0.0000 C   0  0
    5.0000    5.8285    0.0000 C   0  0
   16.9817    7.3721    0.0000 C   0  0
   16.2594    6.9594    0.0000 C   0  0
   15.5372    7.3721    0.0000 C   0  0
   14.8149    6.9594    0.0000 C   0  0
   14.0926    7.3721    0.0000 C   0  0
   13.3703    6.9594    0.0000 C   0  0
   12.6481    7.3721    0.0000 C   0  0
   11.9258    7.3721    0.0000 C   0  0
   11.2035    6.9594    0.0000 C   0  0
   10.4812    7.3721    0.0000 C   0  0
    9.7590    7.3721    0.0000 C   0  0
    9.0367    6.9594    0.0000 C   0  0
    8.3144    7.3721    0.0000 C   0  0
    7.5922    6.9594    0.0000 C   0  0
    6.8699    7.3721    0.0000 C   0  0
    6.1476    6.9594    0.0000 C   0  0
   21.1508   10.0263    0.0000 C   0  0
   20.4286    9.6126    0.0000 C   0  0
   19.7063   10.0263    0.0000 C   0  0
   18.9840    9.6126    0.0000 C   0  0
   18.2617   10.0263    0.0000 C   0  0
   17.5395    9.6126    0.0000 C   0  0
   16.8172   10.0263    0.0000 C   0  0
   16.0949    9.6126    0.0000 C   0  0
   15.3726   10.0263    0.0000 C   0  0
   14.6504    9.6126    0.0000 C   0  0
   13.9281   10.0263    0.0000 C   0  0
   13.2058   10.0263    0.0000 C   0  0
   12.4835    9.6126    0.0000 C   0  0
   11.7613   10.0263    0.0000 C   0  0
   11.0390   10.0263    0.0000 C   0  0
   10.3167    9.6126    0.0000 C   0  0
    9.5945   10.0263    0.0000 C   0  0
    8.8722    9.6126    0.0000 C   0  0
    8.1499   10.0263    0.0000 C   0  0
    7.4276    9.6126    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011937

> <Synonyms>
LMGL03011937

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011937

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24619

> <Molecular_Formula>
C64H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7502    7.4003    0.0000 C   0  0
   20.0248    6.9827    0.0000 C   0  0  1  0  0  0
   19.2997    7.4003    0.0000 C   0  0
   18.5743    6.9827    0.0000 O   0  0
   17.8492    7.4003    0.0000 C   0  0
   17.8492    8.2384    0.0000 O   0  0
   19.6056    6.2575    0.0000 O   0  0
   18.8805    5.8384    0.0000 C   0  0
   18.8805    5.0000    0.0000 O   0  0
   18.1554    6.2575    0.0000 C   0  0
   17.1241    6.9827    0.0000 C   0  0
   20.7502    8.2377    0.0000 O   0  0
   21.3423    8.8299    0.0000 C   0  0
   21.3423    9.6674    0.0000 C   0  0
   22.0675    8.4111    0.0000 O   0  0
   17.4246    5.8384    0.0000 C   0  0
   16.6938    6.2575    0.0000 C   0  0
   15.9629    5.8384    0.0000 C   0  0
   15.2321    5.8384    0.0000 C   0  0
   14.5012    6.2575    0.0000 C   0  0
   13.7703    5.8384    0.0000 C   0  0
   13.0395    5.8384    0.0000 C   0  0
   12.3086    6.2575    0.0000 C   0  0
   11.5777    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3852    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   16.3933    7.4003    0.0000 C   0  0
   15.6624    6.9827    0.0000 C   0  0
   14.9316    7.4003    0.0000 C   0  0
   14.2007    6.9827    0.0000 C   0  0
   13.4699    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0081    7.4003    0.0000 C   0  0
   11.2773    7.4003    0.0000 C   0  0
   10.5464    6.9827    0.0000 C   0  0
    9.8156    7.4003    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3538    6.9827    0.0000 C   0  0
    7.6230    7.4003    0.0000 C   0  0
    6.8921    7.4003    0.0000 C   0  0
    6.1613    6.9827    0.0000 C   0  0
    5.4304    7.4003    0.0000 C   0  0
   20.6120   10.0861    0.0000 C   0  0
   19.8811    9.6675    0.0000 C   0  0
   19.1503   10.0861    0.0000 C   0  0
   18.4194    9.6675    0.0000 C   0  0
   17.6886   10.0861    0.0000 C   0  0
   16.9577    9.6675    0.0000 C   0  0
   16.2268   10.0861    0.0000 C   0  0
   15.4960    9.6675    0.0000 C   0  0
   14.7651   10.0861    0.0000 C   0  0
   14.0343    9.6675    0.0000 C   0  0
   13.3034   10.0861    0.0000 C   0  0
   12.5725   10.0861    0.0000 C   0  0
   11.8417    9.6675    0.0000 C   0  0
   11.1108   10.0861    0.0000 C   0  0
   10.3799   10.0861    0.0000 C   0  0
    9.6491    9.6675    0.0000 C   0  0
    8.9182   10.0861    0.0000 C   0  0
    8.1874    9.6675    0.0000 C   0  0
    7.4565   10.0861    0.0000 C   0  0
    6.7256    9.6675    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011938

> <Synonyms>
LMGL03011938

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011938

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24620

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9235    7.3813    0.0000 C   0  0
   20.2038    6.9670    0.0000 C   0  0  1  0  0  0
   19.4845    7.3813    0.0000 C   0  0
   18.7649    6.9670    0.0000 O   0  0
   18.0455    7.3813    0.0000 C   0  0
   18.0455    8.2128    0.0000 O   0  0
   19.7880    6.2475    0.0000 O   0  0
   19.0686    5.8317    0.0000 C   0  0
   19.0686    5.0000    0.0000 O   0  0
   18.3493    6.2475    0.0000 C   0  0
   17.3261    6.9670    0.0000 C   0  0
   20.9235    8.2121    0.0000 O   0  0
   21.5109    8.7996    0.0000 C   0  0
   21.5109    9.6304    0.0000 C   0  0
   22.2304    8.3841    0.0000 O   0  0
   17.6243    5.8317    0.0000 C   0  0
   16.8992    6.2475    0.0000 C   0  0
   16.1742    5.8317    0.0000 C   0  0
   15.4491    5.8317    0.0000 C   0  0
   14.7240    6.2475    0.0000 C   0  0
   13.9989    5.8317    0.0000 C   0  0
   13.2739    5.8317    0.0000 C   0  0
   12.5488    6.2475    0.0000 C   0  0
   11.8237    5.8317    0.0000 C   0  0
   11.0987    5.8317    0.0000 C   0  0
   10.3736    6.2475    0.0000 C   0  0
    9.6485    5.8317    0.0000 C   0  0
    8.9234    5.8317    0.0000 C   0  0
    8.1984    6.2475    0.0000 C   0  0
    7.4733    5.8317    0.0000 C   0  0
    6.7482    6.2475    0.0000 C   0  0
    6.0232    5.8317    0.0000 C   0  0
    5.2981    6.2475    0.0000 C   0  0
   16.6011    7.3813    0.0000 C   0  0
   15.8761    6.9670    0.0000 C   0  0
   15.1510    7.3813    0.0000 C   0  0
   14.4259    6.9670    0.0000 C   0  0
   13.7009    7.3813    0.0000 C   0  0
   12.9758    6.9670    0.0000 C   0  0
   12.2507    7.3813    0.0000 C   0  0
   11.5256    6.9670    0.0000 C   0  0
   10.8006    7.3813    0.0000 C   0  0
   10.0755    6.9670    0.0000 C   0  0
    9.3504    7.3813    0.0000 C   0  0
    8.6254    6.9670    0.0000 C   0  0
    7.9003    7.3813    0.0000 C   0  0
    7.1752    6.9670    0.0000 C   0  0
    6.4501    7.3813    0.0000 C   0  0
    5.7251    6.9670    0.0000 C   0  0
    5.0000    7.3813    0.0000 C   0  0
   20.7864   10.0458    0.0000 C   0  0
   20.0613    9.6305    0.0000 C   0  0
   19.3363   10.0458    0.0000 C   0  0
   18.6112    9.6305    0.0000 C   0  0
   17.8861   10.0458    0.0000 C   0  0
   17.1611    9.6305    0.0000 C   0  0
   16.4360   10.0458    0.0000 C   0  0
   15.7109    9.6305    0.0000 C   0  0
   14.9858   10.0458    0.0000 C   0  0
   14.2608    9.6305    0.0000 C   0  0
   13.5357   10.0458    0.0000 C   0  0
   12.8106   10.0458    0.0000 C   0  0
   12.0856    9.6305    0.0000 C   0  0
   11.3605   10.0458    0.0000 C   0  0
   10.6354   10.0458    0.0000 C   0  0
    9.9103    9.6305    0.0000 C   0  0
    9.1853   10.0458    0.0000 C   0  0
    8.4602    9.6305    0.0000 C   0  0
    7.7351   10.0458    0.0000 C   0  0
    7.0101    9.6305    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011939

> <Synonyms>
LMGL03011939

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011939

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24621

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6143    7.3764    0.0000 C   0  0
   20.8961    6.9629    0.0000 C   0  0  1  0  0  0
   20.1783    7.3764    0.0000 C   0  0
   19.4601    6.9629    0.0000 O   0  0
   18.7423    7.3764    0.0000 C   0  0
   18.7423    8.2062    0.0000 O   0  0
   20.4812    6.2450    0.0000 O   0  0
   19.7632    5.8300    0.0000 C   0  0
   19.7632    5.0000    0.0000 O   0  0
   19.0454    6.2450    0.0000 C   0  0
   18.0243    6.9629    0.0000 C   0  0
   21.6143    8.2055    0.0000 O   0  0
   22.2005    8.7918    0.0000 C   0  0
   22.2005    9.6209    0.0000 C   0  0
   22.9185    8.3771    0.0000 O   0  0
   18.3219    5.8300    0.0000 C   0  0
   17.5983    6.2450    0.0000 C   0  0
   16.8747    5.8300    0.0000 C   0  0
   16.1512    6.2450    0.0000 C   0  0
   15.4276    5.8300    0.0000 C   0  0
   14.7040    6.2450    0.0000 C   0  0
   13.9804    6.2450    0.0000 C   0  0
   13.2568    5.8300    0.0000 C   0  0
   12.5333    6.2450    0.0000 C   0  0
   11.8097    6.2450    0.0000 C   0  0
   11.0861    5.8300    0.0000 C   0  0
   10.3625    6.2450    0.0000 C   0  0
    9.6389    6.2450    0.0000 C   0  0
    8.9154    5.8300    0.0000 C   0  0
    8.1918    6.2450    0.0000 C   0  0
    7.4682    5.8300    0.0000 C   0  0
    6.7446    6.2450    0.0000 C   0  0
    6.0211    5.8300    0.0000 C   0  0
   17.3008    7.3764    0.0000 C   0  0
   16.5773    6.9629    0.0000 C   0  0
   15.8537    7.3764    0.0000 C   0  0
   15.1301    6.9629    0.0000 C   0  0
   14.4065    7.3764    0.0000 C   0  0
   13.6829    6.9629    0.0000 C   0  0
   12.9594    7.3764    0.0000 C   0  0
   12.2358    6.9629    0.0000 C   0  0
   11.5122    7.3764    0.0000 C   0  0
   10.7886    6.9629    0.0000 C   0  0
   10.0651    7.3764    0.0000 C   0  0
    9.3415    6.9629    0.0000 C   0  0
    8.6179    7.3764    0.0000 C   0  0
    7.8943    6.9629    0.0000 C   0  0
    7.1707    7.3764    0.0000 C   0  0
    6.4472    6.9629    0.0000 C   0  0
    5.7236    7.3764    0.0000 C   0  0
    5.0000    6.9629    0.0000 C   0  0
   21.4775   10.0354    0.0000 C   0  0
   20.7539    9.6210    0.0000 C   0  0
   20.0303   10.0354    0.0000 C   0  0
   19.3068    9.6210    0.0000 C   0  0
   18.5832   10.0354    0.0000 C   0  0
   17.8596    9.6210    0.0000 C   0  0
   17.1360   10.0354    0.0000 C   0  0
   16.4124    9.6210    0.0000 C   0  0
   15.6889   10.0354    0.0000 C   0  0
   14.9653    9.6210    0.0000 C   0  0
   14.2417   10.0354    0.0000 C   0  0
   13.5181   10.0354    0.0000 C   0  0
   12.7946    9.6210    0.0000 C   0  0
   12.0710   10.0354    0.0000 C   0  0
   11.3474   10.0354    0.0000 C   0  0
   10.6238    9.6210    0.0000 C   0  0
    9.9002   10.0354    0.0000 C   0  0
    9.1767    9.6210    0.0000 C   0  0
    8.4531   10.0354    0.0000 C   0  0
    7.7295    9.6210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011940

> <Synonyms>
LMGL03011940

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011940

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24622

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6141    7.3763    0.0000 C   0  0
   20.8959    6.9629    0.0000 C   0  0  1  0  0  0
   20.1781    7.3763    0.0000 C   0  0
   19.4599    6.9629    0.0000 O   0  0
   18.7421    7.3763    0.0000 C   0  0
   18.7421    8.2061    0.0000 O   0  0
   20.4810    6.2449    0.0000 O   0  0
   19.7630    5.8300    0.0000 C   0  0
   19.7630    5.0000    0.0000 O   0  0
   19.0452    6.2449    0.0000 C   0  0
   18.0242    6.9629    0.0000 C   0  0
   21.6141    8.2054    0.0000 O   0  0
   22.2003    8.7917    0.0000 C   0  0
   22.2003    9.6208    0.0000 C   0  0
   22.9183    8.3771    0.0000 O   0  0
   18.3217    5.8300    0.0000 C   0  0
   17.5982    6.2449    0.0000 C   0  0
   16.8746    5.8300    0.0000 C   0  0
   16.1510    6.2449    0.0000 C   0  0
   15.4274    5.8300    0.0000 C   0  0
   14.7039    6.2449    0.0000 C   0  0
   13.9803    5.8300    0.0000 C   0  0
   13.2567    6.2449    0.0000 C   0  0
   12.5332    5.8300    0.0000 C   0  0
   11.8096    5.8300    0.0000 C   0  0
   11.0860    6.2449    0.0000 C   0  0
   10.3625    5.8300    0.0000 C   0  0
    9.6389    5.8300    0.0000 C   0  0
    8.9153    6.2449    0.0000 C   0  0
    8.1917    5.8300    0.0000 C   0  0
    7.4682    6.2449    0.0000 C   0  0
    6.7446    5.8300    0.0000 C   0  0
    6.0210    6.2449    0.0000 C   0  0
   17.3007    7.3763    0.0000 C   0  0
   16.5771    6.9629    0.0000 C   0  0
   15.8535    7.3763    0.0000 C   0  0
   15.1300    6.9629    0.0000 C   0  0
   14.4064    7.3763    0.0000 C   0  0
   13.6828    6.9629    0.0000 C   0  0
   12.9593    7.3763    0.0000 C   0  0
   12.2357    6.9629    0.0000 C   0  0
   11.5121    7.3763    0.0000 C   0  0
   10.7886    7.3763    0.0000 C   0  0
   10.0650    6.9629    0.0000 C   0  0
    9.3414    7.3763    0.0000 C   0  0
    8.6178    6.9629    0.0000 C   0  0
    7.8943    7.3763    0.0000 C   0  0
    7.1707    6.9629    0.0000 C   0  0
    6.4471    7.3763    0.0000 C   0  0
    5.7236    6.9629    0.0000 C   0  0
    5.0000    7.3763    0.0000 C   0  0
   21.4773   10.0353    0.0000 C   0  0
   20.7537    9.6209    0.0000 C   0  0
   20.0301   10.0353    0.0000 C   0  0
   19.3066    9.6209    0.0000 C   0  0
   18.5830   10.0353    0.0000 C   0  0
   17.8594    9.6209    0.0000 C   0  0
   17.1359   10.0353    0.0000 C   0  0
   16.4123    9.6209    0.0000 C   0  0
   15.6887   10.0353    0.0000 C   0  0
   14.9652    9.6209    0.0000 C   0  0
   14.2416   10.0353    0.0000 C   0  0
   13.5180   10.0353    0.0000 C   0  0
   12.7945    9.6209    0.0000 C   0  0
   12.0709   10.0353    0.0000 C   0  0
   11.3473   10.0353    0.0000 C   0  0
   10.6237    9.6209    0.0000 C   0  0
    9.9002   10.0353    0.0000 C   0  0
    9.1766    9.6209    0.0000 C   0  0
    8.4530   10.0353    0.0000 C   0  0
    7.7295    9.6209    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011941

> <Synonyms>
LMGL03011941

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011941

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24623

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1780    7.3955    0.0000 C   0  0
   21.4541    6.9788    0.0000 C   0  0  1  0  0  0
   20.7304    7.3955    0.0000 C   0  0
   20.0065    6.9788    0.0000 O   0  0
   19.2828    7.3955    0.0000 C   0  0
   19.2828    8.2321    0.0000 O   0  0
   21.0358    6.2550    0.0000 O   0  0
   20.3120    5.8367    0.0000 C   0  0
   20.3120    5.0000    0.0000 O   0  0
   19.5884    6.2550    0.0000 C   0  0
   18.5591    6.9788    0.0000 C   0  0
   22.1780    8.2313    0.0000 O   0  0
   22.7690    8.8224    0.0000 C   0  0
   22.7690    9.6582    0.0000 C   0  0
   23.4928    8.4044    0.0000 O   0  0
   18.8591    5.8367    0.0000 C   0  0
   18.1296    6.2550    0.0000 C   0  0
   17.4002    5.8367    0.0000 C   0  0
   16.6708    6.2550    0.0000 C   0  0
   15.9414    5.8367    0.0000 C   0  0
   15.2119    5.8367    0.0000 C   0  0
   14.4825    6.2550    0.0000 C   0  0
   13.7531    5.8367    0.0000 C   0  0
   13.0237    5.8367    0.0000 C   0  0
   12.2942    6.2550    0.0000 C   0  0
   11.5648    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3765    5.8367    0.0000 C   0  0
    8.6471    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4588    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   17.8298    7.3955    0.0000 C   0  0
   17.1003    6.9788    0.0000 C   0  0
   16.3709    7.3955    0.0000 C   0  0
   15.6415    6.9788    0.0000 C   0  0
   14.9121    7.3955    0.0000 C   0  0
   14.1826    6.9788    0.0000 C   0  0
   13.4532    7.3955    0.0000 C   0  0
   12.7238    7.3955    0.0000 C   0  0
   11.9944    6.9788    0.0000 C   0  0
   11.2649    7.3955    0.0000 C   0  0
   10.5355    6.9788    0.0000 C   0  0
    9.8061    7.3955    0.0000 C   0  0
    9.0767    6.9788    0.0000 C   0  0
    8.3472    7.3955    0.0000 C   0  0
   22.0401   10.0761    0.0000 C   0  0
   21.3107    9.6583    0.0000 C   0  0
   20.5813   10.0761    0.0000 C   0  0
   19.8519    9.6583    0.0000 C   0  0
   19.1225   10.0761    0.0000 C   0  0
   18.3930   10.0761    0.0000 C   0  0
   17.6636    9.6583    0.0000 C   0  0
   16.9342   10.0761    0.0000 C   0  0
   16.2048   10.0761    0.0000 C   0  0
   15.4753    9.6583    0.0000 C   0  0
   14.7459   10.0761    0.0000 C   0  0
   14.0165   10.0761    0.0000 C   0  0
   13.2871    9.6583    0.0000 C   0  0
   12.5576   10.0761    0.0000 C   0  0
   11.8282   10.0761    0.0000 C   0  0
   11.0988    9.6583    0.0000 C   0  0
   10.3694   10.0761    0.0000 C   0  0
    9.6399    9.6583    0.0000 C   0  0
    8.9105   10.0761    0.0000 C   0  0
    8.1811    9.6583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011942

> <Synonyms>
LMGL03011942

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011942

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24624

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0749    7.3812    0.0000 C   0  0
   21.3553    6.9669    0.0000 C   0  0  1  0  0  0
   20.6360    7.3812    0.0000 C   0  0
   19.9164    6.9669    0.0000 O   0  0
   19.1971    7.3812    0.0000 C   0  0
   19.1971    8.2127    0.0000 O   0  0
   20.9395    6.2475    0.0000 O   0  0
   20.2201    5.8317    0.0000 C   0  0
   20.2201    5.0000    0.0000 O   0  0
   19.5008    6.2475    0.0000 C   0  0
   18.4777    6.9669    0.0000 C   0  0
   22.0749    8.2120    0.0000 O   0  0
   22.6623    8.7994    0.0000 C   0  0
   22.6623    9.6302    0.0000 C   0  0
   23.3818    8.3840    0.0000 O   0  0
   18.7759    5.8317    0.0000 C   0  0
   18.0508    6.2475    0.0000 C   0  0
   17.3258    5.8317    0.0000 C   0  0
   16.6007    6.2475    0.0000 C   0  0
   15.8757    5.8317    0.0000 C   0  0
   15.1507    6.2475    0.0000 C   0  0
   14.4256    5.8317    0.0000 C   0  0
   13.7006    6.2475    0.0000 C   0  0
   12.9755    5.8317    0.0000 C   0  0
   12.2505    6.2475    0.0000 C   0  0
   11.5254    5.8317    0.0000 C   0  0
   10.8004    5.8317    0.0000 C   0  0
   10.0753    6.2475    0.0000 C   0  0
    9.3503    5.8317    0.0000 C   0  0
    8.6252    5.8317    0.0000 C   0  0
    7.9002    6.2475    0.0000 C   0  0
    7.1751    5.8317    0.0000 C   0  0
    6.4501    6.2475    0.0000 C   0  0
    5.7250    5.8317    0.0000 C   0  0
    5.0000    6.2475    0.0000 C   0  0
   17.7528    7.3812    0.0000 C   0  0
   17.0277    6.9669    0.0000 C   0  0
   16.3027    7.3812    0.0000 C   0  0
   15.5776    6.9669    0.0000 C   0  0
   14.8526    7.3812    0.0000 C   0  0
   14.1275    6.9669    0.0000 C   0  0
   13.4025    7.3812    0.0000 C   0  0
   12.6774    6.9669    0.0000 C   0  0
   11.9524    7.3812    0.0000 C   0  0
   11.2273    6.9669    0.0000 C   0  0
   10.5023    7.3812    0.0000 C   0  0
    9.7773    6.9669    0.0000 C   0  0
    9.0522    7.3812    0.0000 C   0  0
    8.3272    6.9669    0.0000 C   0  0
    7.6021    7.3812    0.0000 C   0  0
   21.9379   10.0456    0.0000 C   0  0
   21.2128    9.6303    0.0000 C   0  0
   20.4878   10.0456    0.0000 C   0  0
   19.7628    9.6303    0.0000 C   0  0
   19.0377   10.0456    0.0000 C   0  0
   18.3127   10.0456    0.0000 C   0  0
   17.5876    9.6303    0.0000 C   0  0
   16.8626   10.0456    0.0000 C   0  0
   16.1375   10.0456    0.0000 C   0  0
   15.4125    9.6303    0.0000 C   0  0
   14.6874   10.0456    0.0000 C   0  0
   13.9624   10.0456    0.0000 C   0  0
   13.2373    9.6303    0.0000 C   0  0
   12.5123   10.0456    0.0000 C   0  0
   11.7872   10.0456    0.0000 C   0  0
   11.0622    9.6303    0.0000 C   0  0
   10.3371   10.0456    0.0000 C   0  0
    9.6121    9.6303    0.0000 C   0  0
    8.8871   10.0456    0.0000 C   0  0
    8.1620    9.6303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011943

> <Synonyms>
LMGL03011943

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011943

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24625

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1405    7.3903    0.0000 C   0  0
   21.4181    6.9744    0.0000 C   0  0  1  0  0  0
   20.6960    7.3903    0.0000 C   0  0
   19.9737    6.9744    0.0000 O   0  0
   19.2516    7.3903    0.0000 C   0  0
   19.2516    8.2250    0.0000 O   0  0
   21.0007    6.2523    0.0000 O   0  0
   20.2785    5.8349    0.0000 C   0  0
   20.2785    5.0000    0.0000 O   0  0
   19.5565    6.2523    0.0000 C   0  0
   18.5294    6.9744    0.0000 C   0  0
   22.1405    8.2243    0.0000 O   0  0
   22.7301    8.8140    0.0000 C   0  0
   22.7301    9.6480    0.0000 C   0  0
   23.4524    8.3969    0.0000 O   0  0
   18.8288    5.8349    0.0000 C   0  0
   18.1009    6.2523    0.0000 C   0  0
   17.3731    5.8349    0.0000 C   0  0
   16.6453    6.2523    0.0000 C   0  0
   15.9174    5.8349    0.0000 C   0  0
   15.1896    6.2523    0.0000 C   0  0
   14.4618    5.8349    0.0000 C   0  0
   13.7339    6.2523    0.0000 C   0  0
   13.0061    6.2523    0.0000 C   0  0
   12.2783    5.8349    0.0000 C   0  0
   11.5505    6.2523    0.0000 C   0  0
   10.8226    6.2523    0.0000 C   0  0
   10.0948    5.8349    0.0000 C   0  0
    9.3670    6.2523    0.0000 C   0  0
    8.6391    6.2523    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1835    6.2523    0.0000 C   0  0
    6.4557    5.8349    0.0000 C   0  0
    5.7278    6.2523    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.8017    7.3903    0.0000 C   0  0
   17.0739    6.9744    0.0000 C   0  0
   16.3460    7.3903    0.0000 C   0  0
   15.6182    6.9744    0.0000 C   0  0
   14.8904    7.3903    0.0000 C   0  0
   14.1626    6.9744    0.0000 C   0  0
   13.4347    7.3903    0.0000 C   0  0
   12.7069    7.3903    0.0000 C   0  0
   11.9791    6.9744    0.0000 C   0  0
   11.2512    7.3903    0.0000 C   0  0
   10.5234    6.9744    0.0000 C   0  0
    9.7956    7.3903    0.0000 C   0  0
    9.0678    6.9744    0.0000 C   0  0
    8.3399    7.3903    0.0000 C   0  0
    7.6121    6.9744    0.0000 C   0  0
   22.0029   10.0650    0.0000 C   0  0
   21.2751    9.6481    0.0000 C   0  0
   20.5472   10.0650    0.0000 C   0  0
   19.8194    9.6481    0.0000 C   0  0
   19.0916   10.0650    0.0000 C   0  0
   18.3637   10.0650    0.0000 C   0  0
   17.6359    9.6481    0.0000 C   0  0
   16.9081   10.0650    0.0000 C   0  0
   16.1803   10.0650    0.0000 C   0  0
   15.4524    9.6481    0.0000 C   0  0
   14.7246   10.0650    0.0000 C   0  0
   13.9968   10.0650    0.0000 C   0  0
   13.2689    9.6481    0.0000 C   0  0
   12.5411   10.0650    0.0000 C   0  0
   11.8133   10.0650    0.0000 C   0  0
   11.0855    9.6481    0.0000 C   0  0
   10.3576   10.0650    0.0000 C   0  0
    9.6298    9.6481    0.0000 C   0  0
    8.9020   10.0650    0.0000 C   0  0
    8.1741    9.6481    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011944

> <Synonyms>
LMGL03011944

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011944

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24626

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1073    7.3857    0.0000 C   0  0
   21.3863    6.9706    0.0000 C   0  0  1  0  0  0
   20.6657    7.3857    0.0000 C   0  0
   19.9447    6.9706    0.0000 O   0  0
   19.2240    7.3857    0.0000 C   0  0
   19.2240    8.2188    0.0000 O   0  0
   20.9698    6.2498    0.0000 O   0  0
   20.2490    5.8333    0.0000 C   0  0
   20.2490    5.0000    0.0000 O   0  0
   19.5283    6.2498    0.0000 C   0  0
   18.5033    6.9706    0.0000 C   0  0
   22.1073    8.2180    0.0000 O   0  0
   22.6958    8.8066    0.0000 C   0  0
   22.6958    9.6390    0.0000 C   0  0
   23.4167    8.3904    0.0000 O   0  0
   18.8020    5.8333    0.0000 C   0  0
   18.0756    6.2498    0.0000 C   0  0
   17.3492    5.8333    0.0000 C   0  0
   16.6227    6.2498    0.0000 C   0  0
   15.8963    5.8333    0.0000 C   0  0
   15.1699    6.2498    0.0000 C   0  0
   14.4435    5.8333    0.0000 C   0  0
   13.7171    6.2498    0.0000 C   0  0
   12.9906    5.8333    0.0000 C   0  0
   12.2642    6.2498    0.0000 C   0  0
   11.5378    5.8333    0.0000 C   0  0
   10.8114    5.8333    0.0000 C   0  0
   10.0849    6.2498    0.0000 C   0  0
    9.3585    5.8333    0.0000 C   0  0
    8.6321    6.2498    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2498    0.0000 C   0  0
    6.4528    5.8333    0.0000 C   0  0
    5.7264    6.2498    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.7769    7.3857    0.0000 C   0  0
   17.0505    6.9706    0.0000 C   0  0
   16.3241    7.3857    0.0000 C   0  0
   15.5977    6.9706    0.0000 C   0  0
   14.8713    7.3857    0.0000 C   0  0
   14.1448    6.9706    0.0000 C   0  0
   13.4184    7.3857    0.0000 C   0  0
   12.6920    7.3857    0.0000 C   0  0
   11.9656    6.9706    0.0000 C   0  0
   11.2391    7.3857    0.0000 C   0  0
   10.5127    7.3857    0.0000 C   0  0
    9.7863    6.9706    0.0000 C   0  0
    9.0599    7.3857    0.0000 C   0  0
    8.3335    6.9706    0.0000 C   0  0
    7.6070    7.3857    0.0000 C   0  0
   21.9700   10.0552    0.0000 C   0  0
   21.2436    9.6391    0.0000 C   0  0
   20.5172   10.0552    0.0000 C   0  0
   19.7907    9.6391    0.0000 C   0  0
   19.0643   10.0552    0.0000 C   0  0
   18.3379   10.0552    0.0000 C   0  0
   17.6115    9.6391    0.0000 C   0  0
   16.8851   10.0552    0.0000 C   0  0
   16.1586   10.0552    0.0000 C   0  0
   15.4322    9.6391    0.0000 C   0  0
   14.7058   10.0552    0.0000 C   0  0
   13.9794   10.0552    0.0000 C   0  0
   13.2529    9.6391    0.0000 C   0  0
   12.5265   10.0552    0.0000 C   0  0
   11.8001   10.0552    0.0000 C   0  0
   11.0737    9.6391    0.0000 C   0  0
   10.3473   10.0552    0.0000 C   0  0
    9.6208    9.6391    0.0000 C   0  0
    8.8944   10.0552    0.0000 C   0  0
    8.1680    9.6391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011945

> <Synonyms>
LMGL03011945

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011945

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24627

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0077    7.3718    0.0000 C   0  0
   21.2909    6.9591    0.0000 C   0  0  1  0  0  0
   20.5745    7.3718    0.0000 C   0  0
   19.8577    6.9591    0.0000 O   0  0
   19.1412    7.3718    0.0000 C   0  0
   19.1412    8.2000    0.0000 O   0  0
   20.8768    6.2426    0.0000 O   0  0
   20.1602    5.8284    0.0000 C   0  0
   20.1602    5.0000    0.0000 O   0  0
   19.4437    6.2426    0.0000 C   0  0
   18.4246    6.9591    0.0000 C   0  0
   22.0077    8.1993    0.0000 O   0  0
   22.5928    8.7845    0.0000 C   0  0
   22.5928    9.6120    0.0000 C   0  0
   23.3095    8.3706    0.0000 O   0  0
   18.7216    5.8284    0.0000 C   0  0
   17.9994    6.2426    0.0000 C   0  0
   17.2773    5.8284    0.0000 C   0  0
   16.5551    6.2426    0.0000 C   0  0
   15.8329    5.8284    0.0000 C   0  0
   15.1107    6.2426    0.0000 C   0  0
   14.3885    5.8284    0.0000 C   0  0
   13.6663    6.2426    0.0000 C   0  0
   12.9441    5.8284    0.0000 C   0  0
   12.2219    6.2426    0.0000 C   0  0
   11.4997    5.8284    0.0000 C   0  0
   10.7775    6.2426    0.0000 C   0  0
   10.0553    5.8284    0.0000 C   0  0
    9.3331    6.2426    0.0000 C   0  0
    8.6110    5.8284    0.0000 C   0  0
    7.8888    6.2426    0.0000 C   0  0
    7.1666    5.8284    0.0000 C   0  0
    6.4444    6.2426    0.0000 C   0  0
    5.7222    5.8284    0.0000 C   0  0
    5.0000    6.2426    0.0000 C   0  0
   17.7025    7.3718    0.0000 C   0  0
   16.9804    6.9591    0.0000 C   0  0
   16.2582    7.3718    0.0000 C   0  0
   15.5360    6.9591    0.0000 C   0  0
   14.8138    7.3718    0.0000 C   0  0
   14.0916    6.9591    0.0000 C   0  0
   13.3694    7.3718    0.0000 C   0  0
   12.6472    6.9591    0.0000 C   0  0
   11.9250    7.3718    0.0000 C   0  0
   11.2028    6.9591    0.0000 C   0  0
   10.4806    7.3718    0.0000 C   0  0
    9.7584    6.9591    0.0000 C   0  0
    9.0362    7.3718    0.0000 C   0  0
    8.3141    6.9591    0.0000 C   0  0
    7.5919    7.3718    0.0000 C   0  0
    6.8697    6.9591    0.0000 C   0  0
   21.8712   10.0257    0.0000 C   0  0
   21.1490    9.6121    0.0000 C   0  0
   20.4268   10.0257    0.0000 C   0  0
   19.7046    9.6121    0.0000 C   0  0
   18.9824   10.0257    0.0000 C   0  0
   18.2602   10.0257    0.0000 C   0  0
   17.5380    9.6121    0.0000 C   0  0
   16.8159   10.0257    0.0000 C   0  0
   16.0937   10.0257    0.0000 C   0  0
   15.3715    9.6121    0.0000 C   0  0
   14.6493   10.0257    0.0000 C   0  0
   13.9271   10.0257    0.0000 C   0  0
   13.2049    9.6121    0.0000 C   0  0
   12.4827   10.0257    0.0000 C   0  0
   11.7605   10.0257    0.0000 C   0  0
   11.0383    9.6121    0.0000 C   0  0
   10.3161   10.0257    0.0000 C   0  0
    9.5939    9.6121    0.0000 C   0  0
    8.8717   10.0257    0.0000 C   0  0
    8.1496    9.6121    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011946

> <Synonyms>
LMGL03011946

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011946

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24628

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3186    7.3766    0.0000 C   0  0
   20.6004    6.9631    0.0000 C   0  0  1  0  0  0
   19.8824    7.3766    0.0000 C   0  0
   19.1642    6.9631    0.0000 O   0  0
   18.4463    7.3766    0.0000 C   0  0
   18.4463    8.2065    0.0000 O   0  0
   20.1854    6.2451    0.0000 O   0  0
   19.4673    5.8301    0.0000 C   0  0
   19.4673    5.0000    0.0000 O   0  0
   18.7494    6.2451    0.0000 C   0  0
   17.7283    6.9631    0.0000 C   0  0
   21.3186    8.2058    0.0000 O   0  0
   21.9049    8.7922    0.0000 C   0  0
   21.9049    9.6214    0.0000 C   0  0
   22.6230    8.3775    0.0000 O   0  0
   18.0259    5.8301    0.0000 C   0  0
   17.3022    6.2451    0.0000 C   0  0
   16.5785    5.8301    0.0000 C   0  0
   15.8549    6.2451    0.0000 C   0  0
   15.1312    5.8301    0.0000 C   0  0
   14.4076    6.2451    0.0000 C   0  0
   13.6839    5.8301    0.0000 C   0  0
   12.9602    6.2451    0.0000 C   0  0
   12.2366    5.8301    0.0000 C   0  0
   11.5129    6.2451    0.0000 C   0  0
   10.7893    5.8301    0.0000 C   0  0
   10.0656    6.2451    0.0000 C   0  0
    9.3420    5.8301    0.0000 C   0  0
    8.6183    6.2451    0.0000 C   0  0
    7.8946    5.8301    0.0000 C   0  0
    7.1710    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7237    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.0047    7.3766    0.0000 C   0  0
   16.2810    6.9631    0.0000 C   0  0
   15.5574    7.3766    0.0000 C   0  0
   14.8337    6.9631    0.0000 C   0  0
   14.1101    7.3766    0.0000 C   0  0
   13.3864    6.9631    0.0000 C   0  0
   12.6627    7.3766    0.0000 C   0  0
   11.9391    7.3766    0.0000 C   0  0
   11.2154    6.9631    0.0000 C   0  0
   10.4918    7.3766    0.0000 C   0  0
    9.7681    6.9631    0.0000 C   0  0
    9.0444    7.3766    0.0000 C   0  0
    8.3208    6.9631    0.0000 C   0  0
    7.5971    7.3766    0.0000 C   0  0
    6.8735    6.9631    0.0000 C   0  0
    6.1498    7.3766    0.0000 C   0  0
   21.1818   10.0360    0.0000 C   0  0
   20.4582    9.6215    0.0000 C   0  0
   19.7345   10.0360    0.0000 C   0  0
   19.0108    9.6215    0.0000 C   0  0
   18.2872   10.0360    0.0000 C   0  0
   17.5635   10.0360    0.0000 C   0  0
   16.8399    9.6215    0.0000 C   0  0
   16.1162   10.0360    0.0000 C   0  0
   15.3925   10.0360    0.0000 C   0  0
   14.6689    9.6215    0.0000 C   0  0
   13.9452   10.0360    0.0000 C   0  0
   13.2216   10.0360    0.0000 C   0  0
   12.4979    9.6215    0.0000 C   0  0
   11.7742   10.0360    0.0000 C   0  0
   11.0506   10.0360    0.0000 C   0  0
   10.3269    9.6215    0.0000 C   0  0
    9.6033   10.0360    0.0000 C   0  0
    8.8796    9.6215    0.0000 C   0  0
    8.1560   10.0360    0.0000 C   0  0
    7.4323    9.6215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011947

> <Synonyms>
LMGL03011947

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011947

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24629

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7812    7.4050    0.0000 C   0  0
   20.0544    6.9866    0.0000 C   0  0  1  0  0  0
   19.3279    7.4050    0.0000 C   0  0
   18.6011    6.9866    0.0000 O   0  0
   17.8746    7.4050    0.0000 C   0  0
   17.8746    8.2448    0.0000 O   0  0
   19.6344    6.2600    0.0000 O   0  0
   18.9078    5.8400    0.0000 C   0  0
   18.9078    5.0000    0.0000 O   0  0
   18.1813    6.2600    0.0000 C   0  0
   17.1479    6.9866    0.0000 C   0  0
   20.7812    8.2441    0.0000 O   0  0
   21.3744    8.8375    0.0000 C   0  0
   21.3744    9.6766    0.0000 C   0  0
   22.1011    8.4178    0.0000 O   0  0
   17.4491    5.8400    0.0000 C   0  0
   16.7168    6.2600    0.0000 C   0  0
   15.9845    5.8400    0.0000 C   0  0
   15.2522    5.8400    0.0000 C   0  0
   14.5199    6.2600    0.0000 C   0  0
   13.7876    5.8400    0.0000 C   0  0
   13.0553    5.8400    0.0000 C   0  0
   12.3230    6.2600    0.0000 C   0  0
   11.5907    5.8400    0.0000 C   0  0
   10.8584    5.8400    0.0000 C   0  0
   10.1261    6.2600    0.0000 C   0  0
    9.3938    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2600    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   16.4157    7.4050    0.0000 C   0  0
   15.6834    6.9866    0.0000 C   0  0
   14.9511    7.4050    0.0000 C   0  0
   14.2188    6.9866    0.0000 C   0  0
   13.4865    7.4050    0.0000 C   0  0
   12.7542    6.9866    0.0000 C   0  0
   12.0219    7.4050    0.0000 C   0  0
   11.2896    7.4050    0.0000 C   0  0
   10.5573    6.9866    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9866    0.0000 C   0  0
    7.6281    7.4050    0.0000 C   0  0
    6.8958    6.9866    0.0000 C   0  0
    6.1635    7.4050    0.0000 C   0  0
    5.4312    6.9866    0.0000 C   0  0
   20.6427   10.0961    0.0000 C   0  0
   19.9104    9.6767    0.0000 C   0  0
   19.1781   10.0961    0.0000 C   0  0
   18.4458    9.6767    0.0000 C   0  0
   17.7135   10.0961    0.0000 C   0  0
   16.9812   10.0961    0.0000 C   0  0
   16.2489    9.6767    0.0000 C   0  0
   15.5166   10.0961    0.0000 C   0  0
   14.7843   10.0961    0.0000 C   0  0
   14.0520    9.6767    0.0000 C   0  0
   13.3197   10.0961    0.0000 C   0  0
   12.5874   10.0961    0.0000 C   0  0
   11.8551    9.6767    0.0000 C   0  0
   11.1228   10.0961    0.0000 C   0  0
   10.3905   10.0961    0.0000 C   0  0
    9.6582    9.6767    0.0000 C   0  0
    8.9259   10.0961    0.0000 C   0  0
    8.1936    9.6767    0.0000 C   0  0
    7.4613   10.0961    0.0000 C   0  0
    6.7290    9.6767    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011948

> <Synonyms>
LMGL03011948

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011948

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24630

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7810    7.4050    0.0000 C   0  0
   20.0542    6.9865    0.0000 C   0  0  1  0  0  0
   19.3277    7.4050    0.0000 C   0  0
   18.6009    6.9865    0.0000 O   0  0
   17.8744    7.4050    0.0000 C   0  0
   17.8744    8.2448    0.0000 O   0  0
   19.6342    6.2599    0.0000 O   0  0
   18.9076    5.8400    0.0000 C   0  0
   18.9076    5.0000    0.0000 O   0  0
   18.1811    6.2599    0.0000 C   0  0
   17.1478    6.9865    0.0000 C   0  0
   20.7810    8.2440    0.0000 O   0  0
   21.3742    8.8374    0.0000 C   0  0
   21.3742    9.6765    0.0000 C   0  0
   22.1009    8.4178    0.0000 O   0  0
   17.4489    5.8400    0.0000 C   0  0
   16.7167    6.2599    0.0000 C   0  0
   15.9844    5.8400    0.0000 C   0  0
   15.2521    5.8400    0.0000 C   0  0
   14.5198    6.2599    0.0000 C   0  0
   13.7875    5.8400    0.0000 C   0  0
   13.0552    5.8400    0.0000 C   0  0
   12.3229    6.2599    0.0000 C   0  0
   11.5906    5.8400    0.0000 C   0  0
   10.8583    5.8400    0.0000 C   0  0
   10.1260    6.2599    0.0000 C   0  0
    9.3937    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2599    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    6.2599    0.0000 C   0  0
    5.7323    5.8400    0.0000 C   0  0
    5.0000    6.2599    0.0000 C   0  0
   16.4156    7.4050    0.0000 C   0  0
   15.6833    6.9865    0.0000 C   0  0
   14.9510    7.4050    0.0000 C   0  0
   14.2187    6.9865    0.0000 C   0  0
   13.4864    7.4050    0.0000 C   0  0
   12.7541    6.9865    0.0000 C   0  0
   12.0219    7.4050    0.0000 C   0  0
   11.2896    7.4050    0.0000 C   0  0
   10.5573    6.9865    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9865    0.0000 C   0  0
    7.6281    7.4050    0.0000 C   0  0
    6.8958    7.4050    0.0000 C   0  0
    6.1635    6.9865    0.0000 C   0  0
    5.4312    7.4050    0.0000 C   0  0
   20.6425   10.0960    0.0000 C   0  0
   19.9102    9.6766    0.0000 C   0  0
   19.1780   10.0960    0.0000 C   0  0
   18.4457    9.6766    0.0000 C   0  0
   17.7134   10.0960    0.0000 C   0  0
   16.9811   10.0960    0.0000 C   0  0
   16.2488    9.6766    0.0000 C   0  0
   15.5165   10.0960    0.0000 C   0  0
   14.7842   10.0960    0.0000 C   0  0
   14.0519    9.6766    0.0000 C   0  0
   13.3196   10.0960    0.0000 C   0  0
   12.5873   10.0960    0.0000 C   0  0
   11.8551    9.6766    0.0000 C   0  0
   11.1228   10.0960    0.0000 C   0  0
   10.3905   10.0960    0.0000 C   0  0
    9.6582    9.6766    0.0000 C   0  0
    8.9259   10.0960    0.0000 C   0  0
    8.1936    9.6766    0.0000 C   0  0
    7.4613   10.0960    0.0000 C   0  0
    6.7290    9.6766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011949

> <Synonyms>
LMGL03011949

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011949

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24631

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9539    7.3858    0.0000 C   0  0
   20.2329    6.9707    0.0000 C   0  0  1  0  0  0
   19.5122    7.3858    0.0000 C   0  0
   18.7912    6.9707    0.0000 O   0  0
   18.0705    7.3858    0.0000 C   0  0
   18.0705    8.2189    0.0000 O   0  0
   19.8163    6.2499    0.0000 O   0  0
   19.0955    5.8333    0.0000 C   0  0
   19.0955    5.0000    0.0000 O   0  0
   18.3748    6.2499    0.0000 C   0  0
   17.3497    6.9707    0.0000 C   0  0
   20.9539    8.2182    0.0000 O   0  0
   21.5425    8.8068    0.0000 C   0  0
   21.5425    9.6392    0.0000 C   0  0
   22.2634    8.3905    0.0000 O   0  0
   17.6485    5.8333    0.0000 C   0  0
   16.9220    6.2499    0.0000 C   0  0
   16.1955    5.8333    0.0000 C   0  0
   15.4691    6.2499    0.0000 C   0  0
   14.7426    5.8333    0.0000 C   0  0
   14.0162    6.2499    0.0000 C   0  0
   13.2897    6.2499    0.0000 C   0  0
   12.5632    5.8333    0.0000 C   0  0
   11.8368    6.2499    0.0000 C   0  0
   11.1103    6.2499    0.0000 C   0  0
   10.3839    5.8333    0.0000 C   0  0
    9.6574    6.2499    0.0000 C   0  0
    8.9309    6.2499    0.0000 C   0  0
    8.2045    5.8333    0.0000 C   0  0
    7.4780    6.2499    0.0000 C   0  0
    6.7516    5.8333    0.0000 C   0  0
    6.0251    6.2499    0.0000 C   0  0
    5.2987    5.8333    0.0000 C   0  0
   16.6233    7.3858    0.0000 C   0  0
   15.8969    6.9707    0.0000 C   0  0
   15.1704    7.3858    0.0000 C   0  0
   14.4440    6.9707    0.0000 C   0  0
   13.7175    7.3858    0.0000 C   0  0
   12.9910    6.9707    0.0000 C   0  0
   12.2646    7.3858    0.0000 C   0  0
   11.5381    6.9707    0.0000 C   0  0
   10.8117    7.3858    0.0000 C   0  0
   10.0852    6.9707    0.0000 C   0  0
    9.3588    7.3858    0.0000 C   0  0
    8.6323    6.9707    0.0000 C   0  0
    7.9058    7.3858    0.0000 C   0  0
    7.1794    6.9707    0.0000 C   0  0
    6.4529    7.3858    0.0000 C   0  0
    5.7265    6.9707    0.0000 C   0  0
    5.0000    7.3858    0.0000 C   0  0
   20.8166   10.0554    0.0000 C   0  0
   20.0902    9.6393    0.0000 C   0  0
   19.3637   10.0554    0.0000 C   0  0
   18.6372    9.6393    0.0000 C   0  0
   17.9108   10.0554    0.0000 C   0  0
   17.1843   10.0554    0.0000 C   0  0
   16.4579    9.6393    0.0000 C   0  0
   15.7314   10.0554    0.0000 C   0  0
   15.0050   10.0554    0.0000 C   0  0
   14.2785    9.6393    0.0000 C   0  0
   13.5520   10.0554    0.0000 C   0  0
   12.8256   10.0554    0.0000 C   0  0
   12.0991    9.6393    0.0000 C   0  0
   11.3727   10.0554    0.0000 C   0  0
   10.6462   10.0554    0.0000 C   0  0
    9.9197    9.6393    0.0000 C   0  0
    9.1933   10.0554    0.0000 C   0  0
    8.4668    9.6393    0.0000 C   0  0
    7.7404   10.0554    0.0000 C   0  0
    7.0139    9.6393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011950

> <Synonyms>
LMGL03011950

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011950

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24632

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6455    7.3808    0.0000 C   0  0
   20.9260    6.9666    0.0000 C   0  0  1  0  0  0
   20.2068    7.3808    0.0000 C   0  0
   19.4873    6.9666    0.0000 O   0  0
   18.7681    7.3808    0.0000 C   0  0
   18.7681    8.2122    0.0000 O   0  0
   20.5103    6.2473    0.0000 O   0  0
   19.7910    5.8316    0.0000 C   0  0
   19.7910    5.0000    0.0000 O   0  0
   19.0718    6.2473    0.0000 C   0  0
   18.0488    6.9666    0.0000 C   0  0
   21.6455    8.2115    0.0000 O   0  0
   22.2328    8.7989    0.0000 C   0  0
   22.2328    9.6296    0.0000 C   0  0
   22.9522    8.3835    0.0000 O   0  0
   18.3470    5.8316    0.0000 C   0  0
   17.6220    6.2473    0.0000 C   0  0
   16.8971    5.8316    0.0000 C   0  0
   16.1721    6.2473    0.0000 C   0  0
   15.4472    5.8316    0.0000 C   0  0
   14.7223    6.2473    0.0000 C   0  0
   13.9973    5.8316    0.0000 C   0  0
   13.2724    6.2473    0.0000 C   0  0
   12.5474    5.8316    0.0000 C   0  0
   11.8225    5.8316    0.0000 C   0  0
   11.0976    6.2473    0.0000 C   0  0
   10.3726    5.8316    0.0000 C   0  0
    9.6477    5.8316    0.0000 C   0  0
    8.9227    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4729    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3240    7.3808    0.0000 C   0  0
   16.5991    6.9666    0.0000 C   0  0
   15.8741    7.3808    0.0000 C   0  0
   15.1492    6.9666    0.0000 C   0  0
   14.4242    7.3808    0.0000 C   0  0
   13.6993    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2494    6.9666    0.0000 C   0  0
   11.5245    7.3808    0.0000 C   0  0
   10.7995    6.9666    0.0000 C   0  0
   10.0746    7.3808    0.0000 C   0  0
    9.3496    6.9666    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8998    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5085   10.0449    0.0000 C   0  0
   20.7836    9.6297    0.0000 C   0  0
   20.0586   10.0449    0.0000 C   0  0
   19.3337    9.6297    0.0000 C   0  0
   18.6087   10.0449    0.0000 C   0  0
   17.8838   10.0449    0.0000 C   0  0
   17.1589    9.6297    0.0000 C   0  0
   16.4339   10.0449    0.0000 C   0  0
   15.7090   10.0449    0.0000 C   0  0
   14.9840    9.6297    0.0000 C   0  0
   14.2591   10.0449    0.0000 C   0  0
   13.5342   10.0449    0.0000 C   0  0
   12.8092    9.6297    0.0000 C   0  0
   12.0843   10.0449    0.0000 C   0  0
   11.3593   10.0449    0.0000 C   0  0
   10.6344    9.6297    0.0000 C   0  0
    9.9095   10.0449    0.0000 C   0  0
    9.1845    9.6297    0.0000 C   0  0
    8.4596   10.0449    0.0000 C   0  0
    7.7346    9.6297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011951

> <Synonyms>
LMGL03011951

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011951

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24633

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6453    7.3808    0.0000 C   0  0
   20.9258    6.9666    0.0000 C   0  0  1  0  0  0
   20.2066    7.3808    0.0000 C   0  0
   19.4872    6.9666    0.0000 O   0  0
   18.7680    7.3808    0.0000 C   0  0
   18.7680    8.2122    0.0000 O   0  0
   20.5101    6.2473    0.0000 O   0  0
   19.7908    5.8316    0.0000 C   0  0
   19.7908    5.0000    0.0000 O   0  0
   19.0716    6.2473    0.0000 C   0  0
   18.0487    6.9666    0.0000 C   0  0
   21.6453    8.2114    0.0000 O   0  0
   22.2326    8.7988    0.0000 C   0  0
   22.2326    9.6295    0.0000 C   0  0
   22.9520    8.3834    0.0000 O   0  0
   18.3468    5.8316    0.0000 C   0  0
   17.6219    6.2473    0.0000 C   0  0
   16.8969    5.8316    0.0000 C   0  0
   16.1720    6.2473    0.0000 C   0  0
   15.4471    5.8316    0.0000 C   0  0
   14.7221    6.2473    0.0000 C   0  0
   13.9972    5.8316    0.0000 C   0  0
   13.2723    6.2473    0.0000 C   0  0
   12.5473    5.8316    0.0000 C   0  0
   11.8224    5.8316    0.0000 C   0  0
   11.0975    6.2473    0.0000 C   0  0
   10.3725    5.8316    0.0000 C   0  0
    9.6476    6.2473    0.0000 C   0  0
    8.9227    5.8316    0.0000 C   0  0
    8.1978    6.2473    0.0000 C   0  0
    7.4728    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3238    7.3808    0.0000 C   0  0
   16.5989    6.9666    0.0000 C   0  0
   15.8740    7.3808    0.0000 C   0  0
   15.1490    6.9666    0.0000 C   0  0
   14.4241    7.3808    0.0000 C   0  0
   13.6992    6.9666    0.0000 C   0  0
   12.9742    7.3808    0.0000 C   0  0
   12.2493    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    7.3808    0.0000 C   0  0
   10.0745    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6247    6.9666    0.0000 C   0  0
    7.8997    7.3808    0.0000 C   0  0
    7.1748    6.9666    0.0000 C   0  0
    6.4499    7.3808    0.0000 C   0  0
    5.7249    6.9666    0.0000 C   0  0
    5.0000    7.3808    0.0000 C   0  0
   21.5083   10.0448    0.0000 C   0  0
   20.7834    9.6296    0.0000 C   0  0
   20.0584   10.0448    0.0000 C   0  0
   19.3335    9.6296    0.0000 C   0  0
   18.6086   10.0448    0.0000 C   0  0
   17.8836   10.0448    0.0000 C   0  0
   17.1587    9.6296    0.0000 C   0  0
   16.4338   10.0448    0.0000 C   0  0
   15.7088   10.0448    0.0000 C   0  0
   14.9839    9.6296    0.0000 C   0  0
   14.2590   10.0448    0.0000 C   0  0
   13.5341   10.0448    0.0000 C   0  0
   12.8091    9.6296    0.0000 C   0  0
   12.0842   10.0448    0.0000 C   0  0
   11.3593   10.0448    0.0000 C   0  0
   10.6343    9.6296    0.0000 C   0  0
    9.9094   10.0448    0.0000 C   0  0
    9.1845    9.6296    0.0000 C   0  0
    8.4595   10.0448    0.0000 C   0  0
    7.7346    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011952

> <Synonyms>
LMGL03011952

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011952

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24634

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1782    7.3956    0.0000 C   0  0
   21.4542    6.9788    0.0000 C   0  0  1  0  0  0
   20.7306    7.3956    0.0000 C   0  0
   20.0066    6.9788    0.0000 O   0  0
   19.2830    7.3956    0.0000 C   0  0
   19.2830    8.2321    0.0000 O   0  0
   21.0359    6.2550    0.0000 O   0  0
   20.3122    5.8367    0.0000 C   0  0
   20.3122    5.0000    0.0000 O   0  0
   19.5885    6.2550    0.0000 C   0  0
   18.5592    6.9788    0.0000 C   0  0
   22.1782    8.2314    0.0000 O   0  0
   22.7691    8.8224    0.0000 C   0  0
   22.7691    9.6582    0.0000 C   0  0
   23.4930    8.4044    0.0000 O   0  0
   18.8592    5.8367    0.0000 C   0  0
   18.1297    6.2550    0.0000 C   0  0
   17.4003    5.8367    0.0000 C   0  0
   16.6709    6.2550    0.0000 C   0  0
   15.9415    5.8367    0.0000 C   0  0
   15.2120    5.8367    0.0000 C   0  0
   14.4826    6.2550    0.0000 C   0  0
   13.7532    5.8367    0.0000 C   0  0
   13.0237    5.8367    0.0000 C   0  0
   12.2943    6.2550    0.0000 C   0  0
   11.5649    5.8367    0.0000 C   0  0
   10.8354    5.8367    0.0000 C   0  0
   10.1060    6.2550    0.0000 C   0  0
    9.3766    5.8367    0.0000 C   0  0
    8.6472    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4589    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   17.8299    7.3956    0.0000 C   0  0
   17.1004    6.9788    0.0000 C   0  0
   16.3710    7.3956    0.0000 C   0  0
   15.6416    6.9788    0.0000 C   0  0
   14.9121    7.3956    0.0000 C   0  0
   14.1827    6.9788    0.0000 C   0  0
   13.4533    7.3956    0.0000 C   0  0
   12.7239    6.9788    0.0000 C   0  0
   11.9944    7.3956    0.0000 C   0  0
   11.2650    6.9788    0.0000 C   0  0
   10.5356    7.3956    0.0000 C   0  0
    9.8061    6.9788    0.0000 C   0  0
    9.0767    7.3956    0.0000 C   0  0
    8.3473    6.9788    0.0000 C   0  0
   22.0403   10.0761    0.0000 C   0  0
   21.3109    9.6583    0.0000 C   0  0
   20.5814   10.0761    0.0000 C   0  0
   19.8520    9.6583    0.0000 C   0  0
   19.1226   10.0761    0.0000 C   0  0
   18.3931   10.0761    0.0000 C   0  0
   17.6637    9.6583    0.0000 C   0  0
   16.9343   10.0761    0.0000 C   0  0
   16.2049   10.0761    0.0000 C   0  0
   15.4754    9.6583    0.0000 C   0  0
   14.7460   10.0761    0.0000 C   0  0
   14.0166   10.0761    0.0000 C   0  0
   13.2871    9.6583    0.0000 C   0  0
   12.5577   10.0761    0.0000 C   0  0
   11.8283   10.0761    0.0000 C   0  0
   11.0988    9.6583    0.0000 C   0  0
   10.3694   10.0761    0.0000 C   0  0
    9.6400   10.0761    0.0000 C   0  0
    8.9106    9.6583    0.0000 C   0  0
    8.1811   10.0761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011953

> <Synonyms>
LMGL03011953

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011953

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24635

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1444    7.3909    0.0000 C   0  0
   21.4219    6.9749    0.0000 C   0  0  1  0  0  0
   20.6996    7.3909    0.0000 C   0  0
   19.9771    6.9749    0.0000 O   0  0
   19.2549    7.3909    0.0000 C   0  0
   19.2549    8.2257    0.0000 O   0  0
   21.0044    6.2526    0.0000 O   0  0
   20.2820    5.8351    0.0000 C   0  0
   20.2820    5.0000    0.0000 O   0  0
   19.5598    6.2526    0.0000 C   0  0
   18.5325    6.9749    0.0000 C   0  0
   22.1444    8.2250    0.0000 O   0  0
   22.7342    8.8149    0.0000 C   0  0
   22.7342    9.6491    0.0000 C   0  0
   23.4566    8.3977    0.0000 O   0  0
   18.8319    5.8351    0.0000 C   0  0
   18.1039    6.2526    0.0000 C   0  0
   17.3759    5.8351    0.0000 C   0  0
   16.6479    6.2526    0.0000 C   0  0
   15.9199    5.8351    0.0000 C   0  0
   15.1919    6.2526    0.0000 C   0  0
   14.4639    5.8351    0.0000 C   0  0
   13.7359    6.2526    0.0000 C   0  0
   13.0079    5.8351    0.0000 C   0  0
   12.2800    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    5.8351    0.0000 C   0  0
   10.0960    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   17.8046    7.3909    0.0000 C   0  0
   17.0766    6.9749    0.0000 C   0  0
   16.3486    7.3909    0.0000 C   0  0
   15.6206    6.9749    0.0000 C   0  0
   14.8926    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    7.3909    0.0000 C   0  0
   11.9807    6.9749    0.0000 C   0  0
   11.2527    7.3909    0.0000 C   0  0
   10.5247    6.9749    0.0000 C   0  0
    9.7967    7.3909    0.0000 C   0  0
    9.0687    6.9749    0.0000 C   0  0
    8.3407    7.3909    0.0000 C   0  0
   22.0068   10.0661    0.0000 C   0  0
   21.2788    9.6492    0.0000 C   0  0
   20.5508   10.0661    0.0000 C   0  0
   19.8228    9.6492    0.0000 C   0  0
   19.0948   10.0661    0.0000 C   0  0
   18.3668   10.0661    0.0000 C   0  0
   17.6388    9.6492    0.0000 C   0  0
   16.9108   10.0661    0.0000 C   0  0
   16.1828   10.0661    0.0000 C   0  0
   15.4548    9.6492    0.0000 C   0  0
   14.7268   10.0661    0.0000 C   0  0
   13.9988   10.0661    0.0000 C   0  0
   13.2708    9.6492    0.0000 C   0  0
   12.5428   10.0661    0.0000 C   0  0
   11.8148   10.0661    0.0000 C   0  0
   11.0869    9.6492    0.0000 C   0  0
   10.3589   10.0661    0.0000 C   0  0
    9.6309   10.0661    0.0000 C   0  0
    8.9029    9.6492    0.0000 C   0  0
    8.1749   10.0661    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011954

> <Synonyms>
LMGL03011954

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011954

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24636

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1406    7.3903    0.0000 C   0  0
   21.4182    6.9745    0.0000 C   0  0  1  0  0  0
   20.6962    7.3903    0.0000 C   0  0
   19.9738    6.9745    0.0000 O   0  0
   19.2517    7.3903    0.0000 C   0  0
   19.2517    8.2250    0.0000 O   0  0
   21.0009    6.2523    0.0000 O   0  0
   20.2787    5.8349    0.0000 C   0  0
   20.2787    5.0000    0.0000 O   0  0
   19.5566    6.2523    0.0000 C   0  0
   18.5295    6.9745    0.0000 C   0  0
   22.1406    8.2243    0.0000 O   0  0
   22.7303    8.8141    0.0000 C   0  0
   22.7303    9.6480    0.0000 C   0  0
   23.4525    8.3970    0.0000 O   0  0
   18.8289    5.8349    0.0000 C   0  0
   18.1010    6.2523    0.0000 C   0  0
   17.3732    5.8349    0.0000 C   0  0
   16.6454    6.2523    0.0000 C   0  0
   15.9175    5.8349    0.0000 C   0  0
   15.1897    6.2523    0.0000 C   0  0
   14.4619    5.8349    0.0000 C   0  0
   13.7340    6.2523    0.0000 C   0  0
   13.0062    6.2523    0.0000 C   0  0
   12.2784    5.8349    0.0000 C   0  0
   11.5505    6.2523    0.0000 C   0  0
   10.8227    6.2523    0.0000 C   0  0
   10.0948    5.8349    0.0000 C   0  0
    9.3670    6.2523    0.0000 C   0  0
    8.6392    6.2523    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1835    6.2523    0.0000 C   0  0
    6.4557    5.8349    0.0000 C   0  0
    5.7278    6.2523    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.8018    7.3903    0.0000 C   0  0
   17.0740    6.9745    0.0000 C   0  0
   16.3461    7.3903    0.0000 C   0  0
   15.6183    6.9745    0.0000 C   0  0
   14.8905    7.3903    0.0000 C   0  0
   14.1626    6.9745    0.0000 C   0  0
   13.4348    7.3903    0.0000 C   0  0
   12.7070    6.9745    0.0000 C   0  0
   11.9791    7.3903    0.0000 C   0  0
   11.2513    6.9745    0.0000 C   0  0
   10.5235    7.3903    0.0000 C   0  0
    9.7956    6.9745    0.0000 C   0  0
    9.0678    7.3903    0.0000 C   0  0
    8.3400    6.9745    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
   22.0030   10.0650    0.0000 C   0  0
   21.2752    9.6481    0.0000 C   0  0
   20.5474   10.0650    0.0000 C   0  0
   19.8195    9.6481    0.0000 C   0  0
   19.0917   10.0650    0.0000 C   0  0
   18.3639   10.0650    0.0000 C   0  0
   17.6360    9.6481    0.0000 C   0  0
   16.9082   10.0650    0.0000 C   0  0
   16.1804   10.0650    0.0000 C   0  0
   15.4525    9.6481    0.0000 C   0  0
   14.7247   10.0650    0.0000 C   0  0
   13.9969   10.0650    0.0000 C   0  0
   13.2690    9.6481    0.0000 C   0  0
   12.5412   10.0650    0.0000 C   0  0
   11.8133   10.0650    0.0000 C   0  0
   11.0855    9.6481    0.0000 C   0  0
   10.3577   10.0650    0.0000 C   0  0
    9.6298   10.0650    0.0000 C   0  0
    8.9020    9.6481    0.0000 C   0  0
    8.1742   10.0650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011955

> <Synonyms>
LMGL03011955

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011955

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24637

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1075    7.3857    0.0000 C   0  0
   21.3865    6.9706    0.0000 C   0  0  1  0  0  0
   20.6658    7.3857    0.0000 C   0  0
   19.9448    6.9706    0.0000 O   0  0
   19.2242    7.3857    0.0000 C   0  0
   19.2242    8.2188    0.0000 O   0  0
   20.9699    6.2499    0.0000 O   0  0
   20.2491    5.8333    0.0000 C   0  0
   20.2491    5.0000    0.0000 O   0  0
   19.5284    6.2499    0.0000 C   0  0
   18.5034    6.9706    0.0000 C   0  0
   22.1075    8.2181    0.0000 O   0  0
   22.6960    8.8067    0.0000 C   0  0
   22.6960    9.6390    0.0000 C   0  0
   23.4168    8.3904    0.0000 O   0  0
   18.8021    5.8333    0.0000 C   0  0
   18.0757    6.2499    0.0000 C   0  0
   17.3493    5.8333    0.0000 C   0  0
   16.6228    6.2499    0.0000 C   0  0
   15.8964    5.8333    0.0000 C   0  0
   15.1700    6.2499    0.0000 C   0  0
   14.4436    5.8333    0.0000 C   0  0
   13.7171    6.2499    0.0000 C   0  0
   12.9907    5.8333    0.0000 C   0  0
   12.2643    6.2499    0.0000 C   0  0
   11.5378    5.8333    0.0000 C   0  0
   10.8114    5.8333    0.0000 C   0  0
   10.0850    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6321    6.2499    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.7770    7.3857    0.0000 C   0  0
   17.0506    6.9706    0.0000 C   0  0
   16.3242    7.3857    0.0000 C   0  0
   15.5978    6.9706    0.0000 C   0  0
   14.8713    7.3857    0.0000 C   0  0
   14.1449    6.9706    0.0000 C   0  0
   13.4185    7.3857    0.0000 C   0  0
   12.6921    7.3857    0.0000 C   0  0
   11.9656    6.9706    0.0000 C   0  0
   11.2392    7.3857    0.0000 C   0  0
   10.5128    6.9706    0.0000 C   0  0
    9.7863    7.3857    0.0000 C   0  0
    9.0599    6.9706    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6071    6.9706    0.0000 C   0  0
   21.9701   10.0552    0.0000 C   0  0
   21.2437    9.6391    0.0000 C   0  0
   20.5173   10.0552    0.0000 C   0  0
   19.7909    9.6391    0.0000 C   0  0
   19.0644   10.0552    0.0000 C   0  0
   18.3380   10.0552    0.0000 C   0  0
   17.6116    9.6391    0.0000 C   0  0
   16.8852   10.0552    0.0000 C   0  0
   16.1587   10.0552    0.0000 C   0  0
   15.4323    9.6391    0.0000 C   0  0
   14.7059   10.0552    0.0000 C   0  0
   13.9794   10.0552    0.0000 C   0  0
   13.2530    9.6391    0.0000 C   0  0
   12.5266   10.0552    0.0000 C   0  0
   11.8002   10.0552    0.0000 C   0  0
   11.0737    9.6391    0.0000 C   0  0
   10.3473   10.0552    0.0000 C   0  0
    9.6209   10.0552    0.0000 C   0  0
    8.8945    9.6391    0.0000 C   0  0
    8.1680   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011956

> <Synonyms>
LMGL03011956

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011956

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24638

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1072    7.3857    0.0000 C   0  0
   21.3863    6.9706    0.0000 C   0  0  1  0  0  0
   20.6656    7.3857    0.0000 C   0  0
   19.9446    6.9706    0.0000 O   0  0
   19.2240    7.3857    0.0000 C   0  0
   19.2240    8.2187    0.0000 O   0  0
   20.9697    6.2498    0.0000 O   0  0
   20.2489    5.8333    0.0000 C   0  0
   20.2489    5.0000    0.0000 O   0  0
   19.5283    6.2498    0.0000 C   0  0
   18.5032    6.9706    0.0000 C   0  0
   22.1072    8.2180    0.0000 O   0  0
   22.6957    8.8066    0.0000 C   0  0
   22.6957    9.6390    0.0000 C   0  0
   23.4166    8.3904    0.0000 O   0  0
   18.8019    5.8333    0.0000 C   0  0
   18.0755    6.2498    0.0000 C   0  0
   17.3491    5.8333    0.0000 C   0  0
   16.6227    6.2498    0.0000 C   0  0
   15.8963    5.8333    0.0000 C   0  0
   15.1698    6.2498    0.0000 C   0  0
   14.4434    5.8333    0.0000 C   0  0
   13.7170    6.2498    0.0000 C   0  0
   12.9906    5.8333    0.0000 C   0  0
   12.2642    6.2498    0.0000 C   0  0
   11.5378    5.8333    0.0000 C   0  0
   10.8113    6.2498    0.0000 C   0  0
   10.0849    5.8333    0.0000 C   0  0
    9.3585    6.2498    0.0000 C   0  0
    8.6321    5.8333    0.0000 C   0  0
    7.9057    6.2498    0.0000 C   0  0
    7.1793    5.8333    0.0000 C   0  0
    6.4528    6.2498    0.0000 C   0  0
    5.7264    5.8333    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
   17.7769    7.3857    0.0000 C   0  0
   17.0505    6.9706    0.0000 C   0  0
   16.3240    7.3857    0.0000 C   0  0
   15.5976    6.9706    0.0000 C   0  0
   14.8712    7.3857    0.0000 C   0  0
   14.1448    6.9706    0.0000 C   0  0
   13.4184    7.3857    0.0000 C   0  0
   12.6920    7.3857    0.0000 C   0  0
   11.9655    6.9706    0.0000 C   0  0
   11.2391    7.3857    0.0000 C   0  0
   10.5127    7.3857    0.0000 C   0  0
    9.7863    6.9706    0.0000 C   0  0
    9.0599    7.3857    0.0000 C   0  0
    8.3335    6.9706    0.0000 C   0  0
    7.6070    7.3857    0.0000 C   0  0
   21.9699   10.0552    0.0000 C   0  0
   21.2435    9.6391    0.0000 C   0  0
   20.5171   10.0552    0.0000 C   0  0
   19.7907    9.6391    0.0000 C   0  0
   19.0643   10.0552    0.0000 C   0  0
   18.3378   10.0552    0.0000 C   0  0
   17.6114    9.6391    0.0000 C   0  0
   16.8850   10.0552    0.0000 C   0  0
   16.1586   10.0552    0.0000 C   0  0
   15.4322    9.6391    0.0000 C   0  0
   14.7057   10.0552    0.0000 C   0  0
   13.9793   10.0552    0.0000 C   0  0
   13.2529    9.6391    0.0000 C   0  0
   12.5265   10.0552    0.0000 C   0  0
   11.8001   10.0552    0.0000 C   0  0
   11.0737    9.6391    0.0000 C   0  0
   10.3472   10.0552    0.0000 C   0  0
    9.6208   10.0552    0.0000 C   0  0
    8.8944    9.6391    0.0000 C   0  0
    8.1680   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011957

> <Synonyms>
LMGL03011957

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011957

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24639

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3187    7.3766    0.0000 C   0  0
   20.6005    6.9631    0.0000 C   0  0  1  0  0  0
   19.8826    7.3766    0.0000 C   0  0
   19.1643    6.9631    0.0000 O   0  0
   18.4464    7.3766    0.0000 C   0  0
   18.4464    8.2065    0.0000 O   0  0
   20.1855    6.2451    0.0000 O   0  0
   19.4675    5.8301    0.0000 C   0  0
   19.4675    5.0000    0.0000 O   0  0
   18.7495    6.2451    0.0000 C   0  0
   17.7284    6.9631    0.0000 C   0  0
   21.3187    8.2058    0.0000 O   0  0
   21.9050    8.7922    0.0000 C   0  0
   21.9050    9.6214    0.0000 C   0  0
   22.6231    8.3775    0.0000 O   0  0
   18.0260    5.8301    0.0000 C   0  0
   17.3023    6.2451    0.0000 C   0  0
   16.5786    5.8301    0.0000 C   0  0
   15.8550    6.2451    0.0000 C   0  0
   15.1313    5.8301    0.0000 C   0  0
   14.4076    6.2451    0.0000 C   0  0
   13.6840    5.8301    0.0000 C   0  0
   12.9603    6.2451    0.0000 C   0  0
   12.2366    5.8301    0.0000 C   0  0
   11.5130    6.2451    0.0000 C   0  0
   10.7893    5.8301    0.0000 C   0  0
   10.0657    6.2451    0.0000 C   0  0
    9.3420    5.8301    0.0000 C   0  0
    8.6183    6.2451    0.0000 C   0  0
    7.8947    5.8301    0.0000 C   0  0
    7.1710    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7237    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.0048    7.3766    0.0000 C   0  0
   16.2811    6.9631    0.0000 C   0  0
   15.5575    7.3766    0.0000 C   0  0
   14.8338    6.9631    0.0000 C   0  0
   14.1101    7.3766    0.0000 C   0  0
   13.3865    6.9631    0.0000 C   0  0
   12.6628    7.3766    0.0000 C   0  0
   11.9391    6.9631    0.0000 C   0  0
   11.2155    7.3766    0.0000 C   0  0
   10.4918    6.9631    0.0000 C   0  0
    9.7681    7.3766    0.0000 C   0  0
    9.0445    6.9631    0.0000 C   0  0
    8.3208    7.3766    0.0000 C   0  0
    7.5972    6.9631    0.0000 C   0  0
    6.8735    7.3766    0.0000 C   0  0
    6.1498    6.9631    0.0000 C   0  0
   21.1819   10.0360    0.0000 C   0  0
   20.4583    9.6215    0.0000 C   0  0
   19.7346   10.0360    0.0000 C   0  0
   19.0110    9.6215    0.0000 C   0  0
   18.2873   10.0360    0.0000 C   0  0
   17.5636   10.0360    0.0000 C   0  0
   16.8400    9.6215    0.0000 C   0  0
   16.1163   10.0360    0.0000 C   0  0
   15.3926   10.0360    0.0000 C   0  0
   14.6690    9.6215    0.0000 C   0  0
   13.9453   10.0360    0.0000 C   0  0
   13.2216   10.0360    0.0000 C   0  0
   12.4980    9.6215    0.0000 C   0  0
   11.7743   10.0360    0.0000 C   0  0
   11.0506   10.0360    0.0000 C   0  0
   10.3270    9.6215    0.0000 C   0  0
    9.6033   10.0360    0.0000 C   0  0
    8.8796   10.0360    0.0000 C   0  0
    8.1560    9.6215    0.0000 C   0  0
    7.4323   10.0360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011958

> <Synonyms>
LMGL03011958

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011958

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24640

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7813    7.4050    0.0000 C   0  0
   20.0545    6.9866    0.0000 C   0  0  1  0  0  0
   19.3280    7.4050    0.0000 C   0  0
   18.6012    6.9866    0.0000 O   0  0
   17.8747    7.4050    0.0000 C   0  0
   17.8747    8.2448    0.0000 O   0  0
   19.6345    6.2600    0.0000 O   0  0
   18.9079    5.8400    0.0000 C   0  0
   18.9079    5.0000    0.0000 O   0  0
   18.1814    6.2600    0.0000 C   0  0
   17.1481    6.9866    0.0000 C   0  0
   20.7813    8.2441    0.0000 O   0  0
   21.3746    8.8375    0.0000 C   0  0
   21.3746    9.6766    0.0000 C   0  0
   22.1013    8.4178    0.0000 O   0  0
   17.4492    5.8400    0.0000 C   0  0
   16.7169    6.2600    0.0000 C   0  0
   15.9846    5.8400    0.0000 C   0  0
   15.2523    5.8400    0.0000 C   0  0
   14.5200    6.2600    0.0000 C   0  0
   13.7877    5.8400    0.0000 C   0  0
   13.0554    5.8400    0.0000 C   0  0
   12.3231    6.2600    0.0000 C   0  0
   11.5908    5.8400    0.0000 C   0  0
   10.8585    5.8400    0.0000 C   0  0
   10.1261    6.2600    0.0000 C   0  0
    9.3938    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2600    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   16.4158    7.4050    0.0000 C   0  0
   15.6835    6.9866    0.0000 C   0  0
   14.9512    7.4050    0.0000 C   0  0
   14.2189    6.9866    0.0000 C   0  0
   13.4866    7.4050    0.0000 C   0  0
   12.7543    6.9866    0.0000 C   0  0
   12.0220    7.4050    0.0000 C   0  0
   11.2897    7.4050    0.0000 C   0  0
   10.5574    6.9866    0.0000 C   0  0
    9.8251    7.4050    0.0000 C   0  0
    9.0928    6.9866    0.0000 C   0  0
    8.3605    7.4050    0.0000 C   0  0
    7.6282    6.9866    0.0000 C   0  0
    6.8959    7.4050    0.0000 C   0  0
    6.1636    6.9866    0.0000 C   0  0
    5.4312    7.4050    0.0000 C   0  0
   20.6429   10.0961    0.0000 C   0  0
   19.9106    9.6767    0.0000 C   0  0
   19.1783   10.0961    0.0000 C   0  0
   18.4460    9.6767    0.0000 C   0  0
   17.7137   10.0961    0.0000 C   0  0
   16.9814   10.0961    0.0000 C   0  0
   16.2490    9.6767    0.0000 C   0  0
   15.5167   10.0961    0.0000 C   0  0
   14.7844   10.0961    0.0000 C   0  0
   14.0521    9.6767    0.0000 C   0  0
   13.3198   10.0961    0.0000 C   0  0
   12.5875   10.0961    0.0000 C   0  0
   11.8552    9.6767    0.0000 C   0  0
   11.1229   10.0961    0.0000 C   0  0
   10.3906   10.0961    0.0000 C   0  0
    9.6583    9.6767    0.0000 C   0  0
    8.9260   10.0961    0.0000 C   0  0
    8.1937   10.0961    0.0000 C   0  0
    7.4614    9.6767    0.0000 C   0  0
    6.7291   10.0961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011959

> <Synonyms>
LMGL03011959

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011959

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24641

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7811    7.4050    0.0000 C   0  0
   20.0543    6.9866    0.0000 C   0  0  1  0  0  0
   19.3278    7.4050    0.0000 C   0  0
   18.6010    6.9866    0.0000 O   0  0
   17.8745    7.4050    0.0000 C   0  0
   17.8745    8.2448    0.0000 O   0  0
   19.6343    6.2600    0.0000 O   0  0
   18.9077    5.8400    0.0000 C   0  0
   18.9077    5.0000    0.0000 O   0  0
   18.1812    6.2600    0.0000 C   0  0
   17.1479    6.9866    0.0000 C   0  0
   20.7811    8.2441    0.0000 O   0  0
   21.3744    8.8374    0.0000 C   0  0
   21.3744    9.6765    0.0000 C   0  0
   22.1011    8.4178    0.0000 O   0  0
   17.4491    5.8400    0.0000 C   0  0
   16.7168    6.2600    0.0000 C   0  0
   15.9845    5.8400    0.0000 C   0  0
   15.2522    5.8400    0.0000 C   0  0
   14.5199    6.2600    0.0000 C   0  0
   13.7876    5.8400    0.0000 C   0  0
   13.0553    5.8400    0.0000 C   0  0
   12.3230    6.2600    0.0000 C   0  0
   11.5907    5.8400    0.0000 C   0  0
   10.8584    5.8400    0.0000 C   0  0
   10.1261    6.2600    0.0000 C   0  0
    9.3938    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    6.2600    0.0000 C   0  0
    5.7323    5.8400    0.0000 C   0  0
    5.0000    6.2600    0.0000 C   0  0
   16.4157    7.4050    0.0000 C   0  0
   15.6834    6.9866    0.0000 C   0  0
   14.9511    7.4050    0.0000 C   0  0
   14.2188    6.9866    0.0000 C   0  0
   13.4865    7.4050    0.0000 C   0  0
   12.7542    6.9866    0.0000 C   0  0
   12.0219    7.4050    0.0000 C   0  0
   11.2896    7.4050    0.0000 C   0  0
   10.5573    6.9866    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9866    0.0000 C   0  0
    7.6281    7.4050    0.0000 C   0  0
    6.8958    6.9866    0.0000 C   0  0
    6.1635    7.4050    0.0000 C   0  0
    5.4312    6.9866    0.0000 C   0  0
   20.6427   10.0961    0.0000 C   0  0
   19.9104    9.6766    0.0000 C   0  0
   19.1781   10.0961    0.0000 C   0  0
   18.4458    9.6766    0.0000 C   0  0
   17.7135   10.0961    0.0000 C   0  0
   16.9812   10.0961    0.0000 C   0  0
   16.2489    9.6766    0.0000 C   0  0
   15.5166   10.0961    0.0000 C   0  0
   14.7843   10.0961    0.0000 C   0  0
   14.0520    9.6766    0.0000 C   0  0
   13.3197   10.0961    0.0000 C   0  0
   12.5874   10.0961    0.0000 C   0  0
   11.8551    9.6766    0.0000 C   0  0
   11.1228   10.0961    0.0000 C   0  0
   10.3905   10.0961    0.0000 C   0  0
    9.6582    9.6766    0.0000 C   0  0
    8.9259   10.0961    0.0000 C   0  0
    8.1936   10.0961    0.0000 C   0  0
    7.4613    9.6766    0.0000 C   0  0
    6.7290   10.0961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011960

> <Synonyms>
LMGL03011960

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011960

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24642

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7809    7.4050    0.0000 C   0  0
   20.0541    6.9865    0.0000 C   0  0  1  0  0  0
   19.3276    7.4050    0.0000 C   0  0
   18.6008    6.9865    0.0000 O   0  0
   17.8743    7.4050    0.0000 C   0  0
   17.8743    8.2447    0.0000 O   0  0
   19.6342    6.2599    0.0000 O   0  0
   18.9076    5.8400    0.0000 C   0  0
   18.9076    5.0000    0.0000 O   0  0
   18.1811    6.2599    0.0000 C   0  0
   17.1477    6.9865    0.0000 C   0  0
   20.7809    8.2440    0.0000 O   0  0
   21.3741    8.8374    0.0000 C   0  0
   21.3741    9.6765    0.0000 C   0  0
   22.1008    8.4177    0.0000 O   0  0
   17.4489    5.8400    0.0000 C   0  0
   16.7166    6.2599    0.0000 C   0  0
   15.9843    5.8400    0.0000 C   0  0
   15.2520    6.2599    0.0000 C   0  0
   14.5197    5.8400    0.0000 C   0  0
   13.7874    6.2599    0.0000 C   0  0
   13.0552    6.2599    0.0000 C   0  0
   12.3229    5.8400    0.0000 C   0  0
   11.5906    6.2599    0.0000 C   0  0
   10.8583    6.2599    0.0000 C   0  0
   10.1260    5.8400    0.0000 C   0  0
    9.3937    6.2599    0.0000 C   0  0
    8.6614    6.2599    0.0000 C   0  0
    7.9291    5.8400    0.0000 C   0  0
    7.1969    6.2599    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2599    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   16.4155    7.4050    0.0000 C   0  0
   15.6833    6.9865    0.0000 C   0  0
   14.9510    7.4050    0.0000 C   0  0
   14.2187    6.9865    0.0000 C   0  0
   13.4864    7.4050    0.0000 C   0  0
   12.7541    6.9865    0.0000 C   0  0
   12.0218    7.4050    0.0000 C   0  0
   11.2895    7.4050    0.0000 C   0  0
   10.5572    6.9865    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9865    0.0000 C   0  0
    7.6281    7.4050    0.0000 C   0  0
    6.8958    7.4050    0.0000 C   0  0
    6.1635    6.9865    0.0000 C   0  0
    5.4312    7.4050    0.0000 C   0  0
   20.6425   10.0960    0.0000 C   0  0
   19.9102    9.6766    0.0000 C   0  0
   19.1779   10.0960    0.0000 C   0  0
   18.4456    9.6766    0.0000 C   0  0
   17.7133   10.0960    0.0000 C   0  0
   16.9810   10.0960    0.0000 C   0  0
   16.2487    9.6766    0.0000 C   0  0
   15.5165   10.0960    0.0000 C   0  0
   14.7842   10.0960    0.0000 C   0  0
   14.0519    9.6766    0.0000 C   0  0
   13.3196   10.0960    0.0000 C   0  0
   12.5873   10.0960    0.0000 C   0  0
   11.8550    9.6766    0.0000 C   0  0
   11.1227   10.0960    0.0000 C   0  0
   10.3904   10.0960    0.0000 C   0  0
    9.6582    9.6766    0.0000 C   0  0
    8.9259   10.0960    0.0000 C   0  0
    8.1936   10.0960    0.0000 C   0  0
    7.4613    9.6766    0.0000 C   0  0
    6.7290   10.0960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011961

> <Synonyms>
LMGL03011961

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011961

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24643

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9539    7.3858    0.0000 C   0  0
   20.2329    6.9707    0.0000 C   0  0  1  0  0  0
   19.5122    7.3858    0.0000 C   0  0
   18.7912    6.9707    0.0000 O   0  0
   18.0704    7.3858    0.0000 C   0  0
   18.0704    8.2189    0.0000 O   0  0
   19.8163    6.2499    0.0000 O   0  0
   19.0955    5.8333    0.0000 C   0  0
   19.0955    5.0000    0.0000 O   0  0
   18.3748    6.2499    0.0000 C   0  0
   17.3496    6.9707    0.0000 C   0  0
   20.9539    8.2182    0.0000 O   0  0
   21.5424    8.8068    0.0000 C   0  0
   21.5424    9.6392    0.0000 C   0  0
   22.2633    8.3905    0.0000 O   0  0
   17.6484    5.8333    0.0000 C   0  0
   16.9219    6.2499    0.0000 C   0  0
   16.1955    5.8333    0.0000 C   0  0
   15.4690    6.2499    0.0000 C   0  0
   14.7426    5.8333    0.0000 C   0  0
   14.0161    6.2499    0.0000 C   0  0
   13.2897    5.8333    0.0000 C   0  0
   12.5632    6.2499    0.0000 C   0  0
   11.8368    5.8333    0.0000 C   0  0
   11.1103    5.8333    0.0000 C   0  0
   10.3838    6.2499    0.0000 C   0  0
    9.6574    5.8333    0.0000 C   0  0
    8.9309    5.8333    0.0000 C   0  0
    8.2045    6.2499    0.0000 C   0  0
    7.4780    5.8333    0.0000 C   0  0
    6.7516    6.2499    0.0000 C   0  0
    6.0251    5.8333    0.0000 C   0  0
    5.2987    6.2499    0.0000 C   0  0
   16.6233    7.3858    0.0000 C   0  0
   15.8968    6.9707    0.0000 C   0  0
   15.1704    7.3858    0.0000 C   0  0
   14.4439    6.9707    0.0000 C   0  0
   13.7175    7.3858    0.0000 C   0  0
   12.9910    6.9707    0.0000 C   0  0
   12.2646    7.3858    0.0000 C   0  0
   11.5381    6.9707    0.0000 C   0  0
   10.8116    7.3858    0.0000 C   0  0
   10.0852    6.9707    0.0000 C   0  0
    9.3587    7.3858    0.0000 C   0  0
    8.6323    6.9707    0.0000 C   0  0
    7.9058    7.3858    0.0000 C   0  0
    7.1794    6.9707    0.0000 C   0  0
    6.4529    7.3858    0.0000 C   0  0
    5.7265    6.9707    0.0000 C   0  0
    5.0000    7.3858    0.0000 C   0  0
   20.8166   10.0554    0.0000 C   0  0
   20.0901    9.6393    0.0000 C   0  0
   19.3636   10.0554    0.0000 C   0  0
   18.6372    9.6393    0.0000 C   0  0
   17.9107   10.0554    0.0000 C   0  0
   17.1843   10.0554    0.0000 C   0  0
   16.4578    9.6393    0.0000 C   0  0
   15.7314   10.0554    0.0000 C   0  0
   15.0049   10.0554    0.0000 C   0  0
   14.2785    9.6393    0.0000 C   0  0
   13.5520   10.0554    0.0000 C   0  0
   12.8255   10.0554    0.0000 C   0  0
   12.0991    9.6393    0.0000 C   0  0
   11.3726   10.0554    0.0000 C   0  0
   10.6462   10.0554    0.0000 C   0  0
    9.9197    9.6393    0.0000 C   0  0
    9.1933   10.0554    0.0000 C   0  0
    8.4668   10.0554    0.0000 C   0  0
    7.7404    9.6393    0.0000 C   0  0
    7.0139   10.0554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011962

> <Synonyms>
LMGL03011962

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011962

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24644

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6455    7.3808    0.0000 C   0  0
   20.9260    6.9666    0.0000 C   0  0  1  0  0  0
   20.2068    7.3808    0.0000 C   0  0
   19.4873    6.9666    0.0000 O   0  0
   18.7681    7.3808    0.0000 C   0  0
   18.7681    8.2122    0.0000 O   0  0
   20.5102    6.2473    0.0000 O   0  0
   19.7909    5.8316    0.0000 C   0  0
   19.7909    5.0000    0.0000 O   0  0
   19.0717    6.2473    0.0000 C   0  0
   18.0488    6.9666    0.0000 C   0  0
   21.6455    8.2115    0.0000 O   0  0
   22.2328    8.7989    0.0000 C   0  0
   22.2328    9.6295    0.0000 C   0  0
   22.9522    8.3834    0.0000 O   0  0
   18.3469    5.8316    0.0000 C   0  0
   17.6220    6.2473    0.0000 C   0  0
   16.8970    5.8316    0.0000 C   0  0
   16.1721    6.2473    0.0000 C   0  0
   15.4472    5.8316    0.0000 C   0  0
   14.7222    6.2473    0.0000 C   0  0
   13.9973    5.8316    0.0000 C   0  0
   13.2723    6.2473    0.0000 C   0  0
   12.5474    5.8316    0.0000 C   0  0
   11.8225    5.8316    0.0000 C   0  0
   11.0975    6.2473    0.0000 C   0  0
   10.3726    5.8316    0.0000 C   0  0
    9.6477    6.2473    0.0000 C   0  0
    8.9227    5.8316    0.0000 C   0  0
    8.1978    6.2473    0.0000 C   0  0
    7.4728    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3239    7.3808    0.0000 C   0  0
   16.5990    6.9666    0.0000 C   0  0
   15.8741    7.3808    0.0000 C   0  0
   15.1491    6.9666    0.0000 C   0  0
   14.4242    7.3808    0.0000 C   0  0
   13.6993    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2494    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    6.9666    0.0000 C   0  0
   10.0746    7.3808    0.0000 C   0  0
    9.3496    6.9666    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8998    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5084   10.0449    0.0000 C   0  0
   20.7835    9.6296    0.0000 C   0  0
   20.0586   10.0449    0.0000 C   0  0
   19.3336    9.6296    0.0000 C   0  0
   18.6087   10.0449    0.0000 C   0  0
   17.8838   10.0449    0.0000 C   0  0
   17.1588    9.6296    0.0000 C   0  0
   16.4339   10.0449    0.0000 C   0  0
   15.7089   10.0449    0.0000 C   0  0
   14.9840    9.6296    0.0000 C   0  0
   14.2591   10.0449    0.0000 C   0  0
   13.5341   10.0449    0.0000 C   0  0
   12.8092    9.6296    0.0000 C   0  0
   12.0843   10.0449    0.0000 C   0  0
   11.3593   10.0449    0.0000 C   0  0
   10.6344    9.6296    0.0000 C   0  0
    9.9094   10.0449    0.0000 C   0  0
    9.1845   10.0449    0.0000 C   0  0
    8.4596    9.6296    0.0000 C   0  0
    7.7346   10.0449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011963

> <Synonyms>
LMGL03011963

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011963

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24645

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1445    7.3909    0.0000 C   0  0
   21.4220    6.9749    0.0000 C   0  0  1  0  0  0
   20.6998    7.3909    0.0000 C   0  0
   19.9772    6.9749    0.0000 O   0  0
   19.2550    7.3909    0.0000 C   0  0
   19.2550    8.2258    0.0000 O   0  0
   21.0045    6.2526    0.0000 O   0  0
   20.2822    5.8351    0.0000 C   0  0
   20.2822    5.0000    0.0000 O   0  0
   19.5599    6.2526    0.0000 C   0  0
   18.5326    6.9749    0.0000 C   0  0
   22.1445    8.2250    0.0000 O   0  0
   22.7343    8.8149    0.0000 C   0  0
   22.7343    9.6491    0.0000 C   0  0
   23.4568    8.3977    0.0000 O   0  0
   18.8320    5.8351    0.0000 C   0  0
   18.1040    6.2526    0.0000 C   0  0
   17.3760    5.8351    0.0000 C   0  0
   16.6480    6.2526    0.0000 C   0  0
   15.9200    5.8351    0.0000 C   0  0
   15.1920    6.2526    0.0000 C   0  0
   14.4640    5.8351    0.0000 C   0  0
   13.7360    6.2526    0.0000 C   0  0
   13.0080    5.8351    0.0000 C   0  0
   12.2800    6.2526    0.0000 C   0  0
   11.5520    5.8351    0.0000 C   0  0
   10.8240    5.8351    0.0000 C   0  0
   10.0960    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    5.8351    0.0000 C   0  0
    7.9120    6.2526    0.0000 C   0  0
    7.1840    5.8351    0.0000 C   0  0
    6.4560    6.2526    0.0000 C   0  0
    5.7280    5.8351    0.0000 C   0  0
    5.0000    6.2526    0.0000 C   0  0
   17.8047    7.3909    0.0000 C   0  0
   17.0767    6.9749    0.0000 C   0  0
   16.3487    7.3909    0.0000 C   0  0
   15.6207    6.9749    0.0000 C   0  0
   14.8927    7.3909    0.0000 C   0  0
   14.1647    6.9749    0.0000 C   0  0
   13.4367    7.3909    0.0000 C   0  0
   12.7087    6.9749    0.0000 C   0  0
   11.9807    7.3909    0.0000 C   0  0
   11.2527    6.9749    0.0000 C   0  0
   10.5247    7.3909    0.0000 C   0  0
    9.7967    6.9749    0.0000 C   0  0
    9.0687    7.3909    0.0000 C   0  0
    8.3407    6.9749    0.0000 C   0  0
   22.0069   10.0662    0.0000 C   0  0
   21.2789    9.6492    0.0000 C   0  0
   20.5509    9.6492    0.0000 C   0  0
   19.8229   10.0662    0.0000 C   0  0
   19.0949    9.6492    0.0000 C   0  0
   18.3669    9.6492    0.0000 C   0  0
   17.6389   10.0662    0.0000 C   0  0
   16.9109    9.6492    0.0000 C   0  0
   16.1829    9.6492    0.0000 C   0  0
   15.4549   10.0662    0.0000 C   0  0
   14.7269    9.6492    0.0000 C   0  0
   13.9989    9.6492    0.0000 C   0  0
   13.2709   10.0662    0.0000 C   0  0
   12.5429    9.6492    0.0000 C   0  0
   11.8149    9.6492    0.0000 C   0  0
   11.0869   10.0662    0.0000 C   0  0
   10.3589    9.6492    0.0000 C   0  0
    9.6309    9.6492    0.0000 C   0  0
    8.9029   10.0662    0.0000 C   0  0
    8.1749    9.6492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011964

> <Synonyms>
LMGL03011964

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011964

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24646

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2116    7.4002    0.0000 C   0  0
   21.4862    6.9826    0.0000 C   0  0  1  0  0  0
   20.7611    7.4002    0.0000 C   0  0
   20.0358    6.9826    0.0000 O   0  0
   19.3107    7.4002    0.0000 C   0  0
   19.3107    8.2384    0.0000 O   0  0
   21.0671    6.2575    0.0000 O   0  0
   20.3419    5.8383    0.0000 C   0  0
   20.3419    5.0000    0.0000 O   0  0
   19.6169    6.2575    0.0000 C   0  0
   18.5855    6.9826    0.0000 C   0  0
   22.2116    8.2377    0.0000 O   0  0
   22.8037    8.8298    0.0000 C   0  0
   22.8037    9.6673    0.0000 C   0  0
   23.5289    8.4110    0.0000 O   0  0
   18.8861    5.8383    0.0000 C   0  0
   18.1553    6.2575    0.0000 C   0  0
   17.4244    5.8383    0.0000 C   0  0
   16.6936    6.2575    0.0000 C   0  0
   15.9627    5.8383    0.0000 C   0  0
   15.2319    6.2575    0.0000 C   0  0
   14.5010    5.8383    0.0000 C   0  0
   13.7702    6.2575    0.0000 C   0  0
   13.0393    6.2575    0.0000 C   0  0
   12.3085    5.8383    0.0000 C   0  0
   11.5776    6.2575    0.0000 C   0  0
   10.8468    6.2575    0.0000 C   0  0
   10.1159    5.8383    0.0000 C   0  0
    9.3851    6.2575    0.0000 C   0  0
    8.6542    6.2575    0.0000 C   0  0
    7.9234    5.8383    0.0000 C   0  0
    7.1925    6.2575    0.0000 C   0  0
    6.4617    5.8383    0.0000 C   0  0
    5.7308    6.2575    0.0000 C   0  0
    5.0000    5.8383    0.0000 C   0  0
   17.8548    7.4002    0.0000 C   0  0
   17.1240    6.9826    0.0000 C   0  0
   16.3931    7.4002    0.0000 C   0  0
   15.6623    6.9826    0.0000 C   0  0
   14.9314    7.4002    0.0000 C   0  0
   14.2006    6.9826    0.0000 C   0  0
   13.4697    7.4002    0.0000 C   0  0
   12.7389    7.4002    0.0000 C   0  0
   12.0080    6.9826    0.0000 C   0  0
   11.2772    7.4002    0.0000 C   0  0
   10.5463    6.9826    0.0000 C   0  0
    9.8155    7.4002    0.0000 C   0  0
    9.0846    6.9826    0.0000 C   0  0
    8.3538    7.4002    0.0000 C   0  0
   22.0734   10.0860    0.0000 C   0  0
   21.3426    9.6674    0.0000 C   0  0
   20.6117    9.6674    0.0000 C   0  0
   19.8809   10.0860    0.0000 C   0  0
   19.1500    9.6674    0.0000 C   0  0
   18.4192    9.6674    0.0000 C   0  0
   17.6883   10.0860    0.0000 C   0  0
   16.9575    9.6674    0.0000 C   0  0
   16.2266    9.6674    0.0000 C   0  0
   15.4958   10.0860    0.0000 C   0  0
   14.7649    9.6674    0.0000 C   0  0
   14.0341    9.6674    0.0000 C   0  0
   13.3032   10.0860    0.0000 C   0  0
   12.5724    9.6674    0.0000 C   0  0
   11.8415    9.6674    0.0000 C   0  0
   11.1107   10.0860    0.0000 C   0  0
   10.3799    9.6674    0.0000 C   0  0
    9.6490    9.6674    0.0000 C   0  0
    8.9182   10.0860    0.0000 C   0  0
    8.1873    9.6674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011965

> <Synonyms>
LMGL03011965

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011965

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24647

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1076    7.3857    0.0000 C   0  0
   21.3866    6.9707    0.0000 C   0  0  1  0  0  0
   20.6659    7.3857    0.0000 C   0  0
   19.9450    6.9707    0.0000 O   0  0
   19.2243    7.3857    0.0000 C   0  0
   19.2243    8.2188    0.0000 O   0  0
   20.9700    6.2499    0.0000 O   0  0
   20.2493    5.8333    0.0000 C   0  0
   20.2493    5.0000    0.0000 O   0  0
   19.5286    6.2499    0.0000 C   0  0
   18.5035    6.9707    0.0000 C   0  0
   22.1076    8.2181    0.0000 O   0  0
   22.6961    8.8067    0.0000 C   0  0
   22.6961    9.6391    0.0000 C   0  0
   23.4170    8.3904    0.0000 O   0  0
   18.8022    5.8333    0.0000 C   0  0
   18.0758    6.2499    0.0000 C   0  0
   17.3494    5.8333    0.0000 C   0  0
   16.6229    6.2499    0.0000 C   0  0
   15.8965    5.8333    0.0000 C   0  0
   15.1701    6.2499    0.0000 C   0  0
   14.4436    5.8333    0.0000 C   0  0
   13.7172    6.2499    0.0000 C   0  0
   12.9908    5.8333    0.0000 C   0  0
   12.2643    6.2499    0.0000 C   0  0
   11.5379    5.8333    0.0000 C   0  0
   10.8115    5.8333    0.0000 C   0  0
   10.0850    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6322    6.2499    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.7772    7.3857    0.0000 C   0  0
   17.0507    6.9707    0.0000 C   0  0
   16.3243    7.3857    0.0000 C   0  0
   15.5979    6.9707    0.0000 C   0  0
   14.8714    7.3857    0.0000 C   0  0
   14.1450    6.9707    0.0000 C   0  0
   13.4186    7.3857    0.0000 C   0  0
   12.6921    6.9707    0.0000 C   0  0
   11.9657    7.3857    0.0000 C   0  0
   11.2393    6.9707    0.0000 C   0  0
   10.5128    7.3857    0.0000 C   0  0
    9.7864    6.9707    0.0000 C   0  0
    9.0600    7.3857    0.0000 C   0  0
    8.3335    6.9707    0.0000 C   0  0
    7.6071    7.3857    0.0000 C   0  0
   21.9703   10.0553    0.0000 C   0  0
   21.2439    9.6392    0.0000 C   0  0
   20.5174    9.6392    0.0000 C   0  0
   19.7910   10.0553    0.0000 C   0  0
   19.0646    9.6392    0.0000 C   0  0
   18.3381    9.6392    0.0000 C   0  0
   17.6117   10.0553    0.0000 C   0  0
   16.8853    9.6392    0.0000 C   0  0
   16.1588    9.6392    0.0000 C   0  0
   15.4324   10.0553    0.0000 C   0  0
   14.7060    9.6392    0.0000 C   0  0
   13.9795    9.6392    0.0000 C   0  0
   13.2531   10.0553    0.0000 C   0  0
   12.5267    9.6392    0.0000 C   0  0
   11.8002    9.6392    0.0000 C   0  0
   11.0738   10.0553    0.0000 C   0  0
   10.3474    9.6392    0.0000 C   0  0
    9.6209    9.6392    0.0000 C   0  0
    8.8945   10.0553    0.0000 C   0  0
    8.1681    9.6392    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011966

> <Synonyms>
LMGL03011966

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011966

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24648

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1074    7.3857    0.0000 C   0  0
   21.3864    6.9706    0.0000 C   0  0  1  0  0  0
   20.6657    7.3857    0.0000 C   0  0
   19.9448    6.9706    0.0000 O   0  0
   19.2241    7.3857    0.0000 C   0  0
   19.2241    8.2188    0.0000 O   0  0
   20.9698    6.2499    0.0000 O   0  0
   20.2491    5.8333    0.0000 C   0  0
   20.2491    5.0000    0.0000 O   0  0
   19.5284    6.2499    0.0000 C   0  0
   18.5033    6.9706    0.0000 C   0  0
   22.1074    8.2181    0.0000 O   0  0
   22.6959    8.8067    0.0000 C   0  0
   22.6959    9.6390    0.0000 C   0  0
   23.4168    8.3904    0.0000 O   0  0
   18.8021    5.8333    0.0000 C   0  0
   18.0756    6.2499    0.0000 C   0  0
   17.3492    5.8333    0.0000 C   0  0
   16.6228    6.2499    0.0000 C   0  0
   15.8964    5.8333    0.0000 C   0  0
   15.1699    6.2499    0.0000 C   0  0
   14.4435    5.8333    0.0000 C   0  0
   13.7171    6.2499    0.0000 C   0  0
   12.9907    5.8333    0.0000 C   0  0
   12.2642    6.2499    0.0000 C   0  0
   11.5378    5.8333    0.0000 C   0  0
   10.8114    6.2499    0.0000 C   0  0
   10.0850    5.8333    0.0000 C   0  0
    9.3585    6.2499    0.0000 C   0  0
    8.6321    5.8333    0.0000 C   0  0
    7.9057    6.2499    0.0000 C   0  0
    7.1793    5.8333    0.0000 C   0  0
    6.4528    6.2499    0.0000 C   0  0
    5.7264    5.8333    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
   17.7770    7.3857    0.0000 C   0  0
   17.0506    6.9706    0.0000 C   0  0
   16.3241    7.3857    0.0000 C   0  0
   15.5977    6.9706    0.0000 C   0  0
   14.8713    7.3857    0.0000 C   0  0
   14.1449    6.9706    0.0000 C   0  0
   13.4184    7.3857    0.0000 C   0  0
   12.6920    7.3857    0.0000 C   0  0
   11.9656    6.9706    0.0000 C   0  0
   11.2392    7.3857    0.0000 C   0  0
   10.5128    6.9706    0.0000 C   0  0
    9.7863    7.3857    0.0000 C   0  0
    9.0599    6.9706    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6071    6.9706    0.0000 C   0  0
   21.9701   10.0552    0.0000 C   0  0
   21.2436    9.6391    0.0000 C   0  0
   20.5172    9.6391    0.0000 C   0  0
   19.7908   10.0552    0.0000 C   0  0
   19.0644    9.6391    0.0000 C   0  0
   18.3380    9.6391    0.0000 C   0  0
   17.6115   10.0552    0.0000 C   0  0
   16.8851    9.6391    0.0000 C   0  0
   16.1587    9.6391    0.0000 C   0  0
   15.4323   10.0552    0.0000 C   0  0
   14.7058    9.6391    0.0000 C   0  0
   13.9794    9.6391    0.0000 C   0  0
   13.2530   10.0552    0.0000 C   0  0
   12.5266    9.6391    0.0000 C   0  0
   11.8001    9.6391    0.0000 C   0  0
   11.0737   10.0552    0.0000 C   0  0
   10.3473    9.6391    0.0000 C   0  0
    9.6209    9.6391    0.0000 C   0  0
    8.8944   10.0552    0.0000 C   0  0
    8.1680    9.6391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011967

> <Synonyms>
LMGL03011967

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011967

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24649

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.4163    7.3908    0.0000 C   0  0
   20.6938    6.9749    0.0000 C   0  0  1  0  0  0
   19.9716    7.3908    0.0000 C   0  0
   19.2490    6.9749    0.0000 O   0  0
   18.5268    7.3908    0.0000 C   0  0
   18.5268    8.2257    0.0000 O   0  0
   20.2763    6.2526    0.0000 O   0  0
   19.5540    5.8351    0.0000 C   0  0
   19.5540    5.0000    0.0000 O   0  0
   18.8318    6.2526    0.0000 C   0  0
   17.8045    6.9749    0.0000 C   0  0
   21.4163    8.2250    0.0000 O   0  0
   22.0061    8.8149    0.0000 C   0  0
   22.0061    9.6490    0.0000 C   0  0
   22.7285    8.3977    0.0000 O   0  0
   18.1039    5.8351    0.0000 C   0  0
   17.3759    6.2526    0.0000 C   0  0
   16.6479    5.8351    0.0000 C   0  0
   15.9199    6.2526    0.0000 C   0  0
   15.1919    5.8351    0.0000 C   0  0
   14.4639    6.2526    0.0000 C   0  0
   13.7359    5.8351    0.0000 C   0  0
   13.0079    6.2526    0.0000 C   0  0
   12.2799    5.8351    0.0000 C   0  0
   11.5519    6.2526    0.0000 C   0  0
   10.8239    5.8351    0.0000 C   0  0
   10.0959    6.2526    0.0000 C   0  0
    9.3680    5.8351    0.0000 C   0  0
    8.6400    6.2526    0.0000 C   0  0
    7.9120    5.8351    0.0000 C   0  0
    7.1840    6.2526    0.0000 C   0  0
    6.4560    5.8351    0.0000 C   0  0
    5.7280    6.2526    0.0000 C   0  0
    5.0000    5.8351    0.0000 C   0  0
   17.0766    7.3908    0.0000 C   0  0
   16.3486    6.9749    0.0000 C   0  0
   15.6206    7.3908    0.0000 C   0  0
   14.8926    6.9749    0.0000 C   0  0
   14.1646    7.3908    0.0000 C   0  0
   13.4366    6.9749    0.0000 C   0  0
   12.7086    7.3908    0.0000 C   0  0
   11.9806    7.3908    0.0000 C   0  0
   11.2526    6.9749    0.0000 C   0  0
   10.5247    7.3908    0.0000 C   0  0
    9.7967    7.3908    0.0000 C   0  0
    9.0687    6.9749    0.0000 C   0  0
    8.3407    7.3908    0.0000 C   0  0
    7.6127    6.9749    0.0000 C   0  0
    6.8847    7.3908    0.0000 C   0  0
   21.2787   10.0661    0.0000 C   0  0
   20.5507    9.6491    0.0000 C   0  0
   19.8227    9.6491    0.0000 C   0  0
   19.0947   10.0661    0.0000 C   0  0
   18.3667    9.6491    0.0000 C   0  0
   17.6388    9.6491    0.0000 C   0  0
   16.9108   10.0661    0.0000 C   0  0
   16.1828    9.6491    0.0000 C   0  0
   15.4548    9.6491    0.0000 C   0  0
   14.7268   10.0661    0.0000 C   0  0
   13.9988    9.6491    0.0000 C   0  0
   13.2708    9.6491    0.0000 C   0  0
   12.5428   10.0661    0.0000 C   0  0
   11.8148    9.6491    0.0000 C   0  0
   11.0868    9.6491    0.0000 C   0  0
   10.3588   10.0661    0.0000 C   0  0
    9.6308    9.6491    0.0000 C   0  0
    8.9028    9.6491    0.0000 C   0  0
    8.1749   10.0661    0.0000 C   0  0
    7.4469    9.6491    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011968

> <Synonyms>
LMGL03011968

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011968

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24650

> <Molecular_Formula>
C63H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
958.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7815    7.4050    0.0000 C   0  0
   20.0546    6.9866    0.0000 C   0  0  1  0  0  0
   19.3281    7.4050    0.0000 C   0  0
   18.6013    6.9866    0.0000 O   0  0
   17.8748    7.4050    0.0000 C   0  0
   17.8748    8.2449    0.0000 O   0  0
   19.6347    6.2600    0.0000 O   0  0
   18.9081    5.8400    0.0000 C   0  0
   18.9081    5.0000    0.0000 O   0  0
   18.1815    6.2600    0.0000 C   0  0
   17.1482    6.9866    0.0000 C   0  0
   20.7815    8.2441    0.0000 O   0  0
   21.3747    8.8375    0.0000 C   0  0
   21.3747    9.6766    0.0000 C   0  0
   22.1014    8.4179    0.0000 O   0  0
   17.4493    5.8400    0.0000 C   0  0
   16.7170    6.2600    0.0000 C   0  0
   15.9847    5.8400    0.0000 C   0  0
   15.2524    5.8400    0.0000 C   0  0
   14.5201    6.2600    0.0000 C   0  0
   13.7878    5.8400    0.0000 C   0  0
   13.0554    5.8400    0.0000 C   0  0
   12.3231    6.2600    0.0000 C   0  0
   11.5908    5.8400    0.0000 C   0  0
   10.8585    5.8400    0.0000 C   0  0
   10.1262    6.2600    0.0000 C   0  0
    9.3939    5.8400    0.0000 C   0  0
    8.6616    5.8400    0.0000 C   0  0
    7.9293    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2600    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   16.4160    7.4050    0.0000 C   0  0
   15.6836    6.9866    0.0000 C   0  0
   14.9513    7.4050    0.0000 C   0  0
   14.2190    6.9866    0.0000 C   0  0
   13.4867    7.4050    0.0000 C   0  0
   12.7544    6.9866    0.0000 C   0  0
   12.0221    7.4050    0.0000 C   0  0
   11.2898    6.9866    0.0000 C   0  0
   10.5574    7.4050    0.0000 C   0  0
    9.8251    6.9866    0.0000 C   0  0
    9.0928    7.4050    0.0000 C   0  0
    8.3605    6.9866    0.0000 C   0  0
    7.6282    7.4050    0.0000 C   0  0
    6.8959    6.9866    0.0000 C   0  0
    6.1636    7.4050    0.0000 C   0  0
    5.4313    6.9866    0.0000 C   0  0
   20.6430   10.0962    0.0000 C   0  0
   19.9107    9.6767    0.0000 C   0  0
   19.1784    9.6767    0.0000 C   0  0
   18.4461   10.0962    0.0000 C   0  0
   17.7138    9.6767    0.0000 C   0  0
   16.9815    9.6767    0.0000 C   0  0
   16.2491   10.0962    0.0000 C   0  0
   15.5168    9.6767    0.0000 C   0  0
   14.7845    9.6767    0.0000 C   0  0
   14.0522   10.0962    0.0000 C   0  0
   13.3199    9.6767    0.0000 C   0  0
   12.5876    9.6767    0.0000 C   0  0
   11.8553   10.0962    0.0000 C   0  0
   11.1230    9.6767    0.0000 C   0  0
   10.3906    9.6767    0.0000 C   0  0
    9.6583   10.0962    0.0000 C   0  0
    8.9260    9.6767    0.0000 C   0  0
    8.1937    9.6767    0.0000 C   0  0
    7.4614   10.0962    0.0000 C   0  0
    6.7291    9.6767    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011969

> <Synonyms>
LMGL03011969

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011969

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24651

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7812    7.4050    0.0000 C   0  0
   20.0544    6.9866    0.0000 C   0  0  1  0  0  0
   19.3279    7.4050    0.0000 C   0  0
   18.6011    6.9866    0.0000 O   0  0
   17.8746    7.4050    0.0000 C   0  0
   17.8746    8.2448    0.0000 O   0  0
   19.6345    6.2600    0.0000 O   0  0
   18.9079    5.8400    0.0000 C   0  0
   18.9079    5.0000    0.0000 O   0  0
   18.1814    6.2600    0.0000 C   0  0
   17.1480    6.9866    0.0000 C   0  0
   20.7812    8.2441    0.0000 O   0  0
   21.3745    8.8375    0.0000 C   0  0
   21.3745    9.6766    0.0000 C   0  0
   22.1012    8.4178    0.0000 O   0  0
   17.4492    5.8400    0.0000 C   0  0
   16.7169    6.2600    0.0000 C   0  0
   15.9846    5.8400    0.0000 C   0  0
   15.2523    5.8400    0.0000 C   0  0
   14.5199    6.2600    0.0000 C   0  0
   13.7876    5.8400    0.0000 C   0  0
   13.0553    5.8400    0.0000 C   0  0
   12.3230    6.2600    0.0000 C   0  0
   11.5907    5.8400    0.0000 C   0  0
   10.8584    5.8400    0.0000 C   0  0
   10.1261    6.2600    0.0000 C   0  0
    9.3938    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    6.2600    0.0000 C   0  0
    5.7323    5.8400    0.0000 C   0  0
    5.0000    6.2600    0.0000 C   0  0
   16.4158    7.4050    0.0000 C   0  0
   15.6835    6.9866    0.0000 C   0  0
   14.9512    7.4050    0.0000 C   0  0
   14.2189    6.9866    0.0000 C   0  0
   13.4866    7.4050    0.0000 C   0  0
   12.7543    6.9866    0.0000 C   0  0
   12.0220    7.4050    0.0000 C   0  0
   11.2897    7.4050    0.0000 C   0  0
   10.5574    6.9866    0.0000 C   0  0
    9.8251    7.4050    0.0000 C   0  0
    9.0928    6.9866    0.0000 C   0  0
    8.3605    7.4050    0.0000 C   0  0
    7.6282    6.9866    0.0000 C   0  0
    6.8959    7.4050    0.0000 C   0  0
    6.1635    6.9866    0.0000 C   0  0
    5.4312    7.4050    0.0000 C   0  0
   20.6428   10.0961    0.0000 C   0  0
   19.9105    9.6767    0.0000 C   0  0
   19.1782    9.6767    0.0000 C   0  0
   18.4459   10.0961    0.0000 C   0  0
   17.7136    9.6767    0.0000 C   0  0
   16.9813    9.6767    0.0000 C   0  0
   16.2490   10.0961    0.0000 C   0  0
   15.5167    9.6767    0.0000 C   0  0
   14.7844    9.6767    0.0000 C   0  0
   14.0521   10.0961    0.0000 C   0  0
   13.3198    9.6767    0.0000 C   0  0
   12.5875    9.6767    0.0000 C   0  0
   11.8552   10.0961    0.0000 C   0  0
   11.1229    9.6767    0.0000 C   0  0
   10.3906    9.6767    0.0000 C   0  0
    9.6583   10.0961    0.0000 C   0  0
    8.9260    9.6767    0.0000 C   0  0
    8.1937    9.6767    0.0000 C   0  0
    7.4614   10.0961    0.0000 C   0  0
    6.7291    9.6767    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011970

> <Synonyms>
LMGL03011970

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011970

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24652

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7810    7.4050    0.0000 C   0  0
   20.0542    6.9866    0.0000 C   0  0  1  0  0  0
   19.3277    7.4050    0.0000 C   0  0
   18.6009    6.9866    0.0000 O   0  0
   17.8744    7.4050    0.0000 C   0  0
   17.8744    8.2448    0.0000 O   0  0
   19.6343    6.2600    0.0000 O   0  0
   18.9077    5.8400    0.0000 C   0  0
   18.9077    5.0000    0.0000 O   0  0
   18.1812    6.2600    0.0000 C   0  0
   17.1478    6.9866    0.0000 C   0  0
   20.7810    8.2441    0.0000 O   0  0
   21.3743    8.8374    0.0000 C   0  0
   21.3743    9.6765    0.0000 C   0  0
   22.1010    8.4178    0.0000 O   0  0
   17.4490    5.8400    0.0000 C   0  0
   16.7167    6.2600    0.0000 C   0  0
   15.9844    5.8400    0.0000 C   0  0
   15.2521    6.2600    0.0000 C   0  0
   14.5198    5.8400    0.0000 C   0  0
   13.7875    6.2600    0.0000 C   0  0
   13.0552    6.2600    0.0000 C   0  0
   12.3229    5.8400    0.0000 C   0  0
   11.5906    6.2600    0.0000 C   0  0
   10.8584    6.2600    0.0000 C   0  0
   10.1261    5.8400    0.0000 C   0  0
    9.3938    6.2600    0.0000 C   0  0
    8.6615    6.2600    0.0000 C   0  0
    7.9292    5.8400    0.0000 C   0  0
    7.1969    6.2600    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2600    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   16.4156    7.4050    0.0000 C   0  0
   15.6834    6.9866    0.0000 C   0  0
   14.9511    7.4050    0.0000 C   0  0
   14.2188    6.9866    0.0000 C   0  0
   13.4865    7.4050    0.0000 C   0  0
   12.7542    6.9866    0.0000 C   0  0
   12.0219    7.4050    0.0000 C   0  0
   11.2896    7.4050    0.0000 C   0  0
   10.5573    6.9866    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9866    0.0000 C   0  0
    7.6281    7.4050    0.0000 C   0  0
    6.8958    6.9866    0.0000 C   0  0
    6.1635    7.4050    0.0000 C   0  0
    5.4312    6.9866    0.0000 C   0  0
   20.6426   10.0961    0.0000 C   0  0
   19.9103    9.6766    0.0000 C   0  0
   19.1780    9.6766    0.0000 C   0  0
   18.4457   10.0961    0.0000 C   0  0
   17.7134    9.6766    0.0000 C   0  0
   16.9811    9.6766    0.0000 C   0  0
   16.2488   10.0961    0.0000 C   0  0
   15.5166    9.6766    0.0000 C   0  0
   14.7843    9.6766    0.0000 C   0  0
   14.0520   10.0961    0.0000 C   0  0
   13.3197    9.6766    0.0000 C   0  0
   12.5874    9.6766    0.0000 C   0  0
   11.8551   10.0961    0.0000 C   0  0
   11.1228    9.6766    0.0000 C   0  0
   10.3905    9.6766    0.0000 C   0  0
    9.6582   10.0961    0.0000 C   0  0
    8.9259    9.6766    0.0000 C   0  0
    8.1936    9.6766    0.0000 C   0  0
    7.4613   10.0961    0.0000 C   0  0
    6.7290    9.6766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011971

> <Synonyms>
LMGL03011971

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011971

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24653

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.7808    7.4049    0.0000 C   0  0
   20.0540    6.9865    0.0000 C   0  0  1  0  0  0
   19.3275    7.4049    0.0000 C   0  0
   18.6008    6.9865    0.0000 O   0  0
   17.8743    7.4049    0.0000 C   0  0
   17.8743    8.2447    0.0000 O   0  0
   19.6341    6.2599    0.0000 O   0  0
   18.9075    5.8400    0.0000 C   0  0
   18.9075    5.0000    0.0000 O   0  0
   18.1810    6.2599    0.0000 C   0  0
   17.1477    6.9865    0.0000 C   0  0
   20.7808    8.2440    0.0000 O   0  0
   21.3741    8.8374    0.0000 C   0  0
   21.3741    9.6764    0.0000 C   0  0
   22.1008    8.4177    0.0000 O   0  0
   17.4488    5.8400    0.0000 C   0  0
   16.7165    6.2599    0.0000 C   0  0
   15.9843    5.8400    0.0000 C   0  0
   15.2520    6.2599    0.0000 C   0  0
   14.5197    5.8400    0.0000 C   0  0
   13.7874    6.2599    0.0000 C   0  0
   13.0551    5.8400    0.0000 C   0  0
   12.3228    6.2599    0.0000 C   0  0
   11.5906    5.8400    0.0000 C   0  0
   10.8583    5.8400    0.0000 C   0  0
   10.1260    6.2599    0.0000 C   0  0
    9.3937    5.8400    0.0000 C   0  0
    8.6614    5.8400    0.0000 C   0  0
    7.9291    6.2599    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    6.2599    0.0000 C   0  0
    5.7323    5.8400    0.0000 C   0  0
    5.0000    6.2599    0.0000 C   0  0
   16.4155    7.4049    0.0000 C   0  0
   15.6832    6.9865    0.0000 C   0  0
   14.9509    7.4049    0.0000 C   0  0
   14.2186    6.9865    0.0000 C   0  0
   13.4864    7.4049    0.0000 C   0  0
   12.7541    6.9865    0.0000 C   0  0
   12.0218    7.4049    0.0000 C   0  0
   11.2895    7.4049    0.0000 C   0  0
   10.5572    6.9865    0.0000 C   0  0
    9.8249    7.4049    0.0000 C   0  0
    9.0927    7.4049    0.0000 C   0  0
    8.3604    6.9865    0.0000 C   0  0
    7.6281    7.4049    0.0000 C   0  0
    6.8958    7.4049    0.0000 C   0  0
    6.1635    6.9865    0.0000 C   0  0
    5.4312    7.4049    0.0000 C   0  0
   20.6424   10.0960    0.0000 C   0  0
   19.9101    9.6765    0.0000 C   0  0
   19.1778    9.6765    0.0000 C   0  0
   18.4455   10.0960    0.0000 C   0  0
   17.7133    9.6765    0.0000 C   0  0
   16.9810    9.6765    0.0000 C   0  0
   16.2487   10.0960    0.0000 C   0  0
   15.5164    9.6765    0.0000 C   0  0
   14.7841    9.6765    0.0000 C   0  0
   14.0518   10.0960    0.0000 C   0  0
   13.3196    9.6765    0.0000 C   0  0
   12.5873    9.6765    0.0000 C   0  0
   11.8550   10.0960    0.0000 C   0  0
   11.1227    9.6765    0.0000 C   0  0
   10.3904    9.6765    0.0000 C   0  0
    9.6581   10.0960    0.0000 C   0  0
    8.9259    9.6765    0.0000 C   0  0
    8.1936    9.6765    0.0000 C   0  0
    7.4613   10.0960    0.0000 C   0  0
    6.7290    9.6765    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011972

> <Synonyms>
LMGL03011972

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011972

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24654

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9538    7.3858    0.0000 C   0  0
   20.2328    6.9707    0.0000 C   0  0  1  0  0  0
   19.5121    7.3858    0.0000 C   0  0
   18.7911    6.9707    0.0000 O   0  0
   18.0704    7.3858    0.0000 C   0  0
   18.0704    8.2189    0.0000 O   0  0
   19.8162    6.2499    0.0000 O   0  0
   19.0954    5.8333    0.0000 C   0  0
   19.0954    5.0000    0.0000 O   0  0
   18.3747    6.2499    0.0000 C   0  0
   17.3496    6.9707    0.0000 C   0  0
   20.9538    8.2182    0.0000 O   0  0
   21.5423    8.8068    0.0000 C   0  0
   21.5423    9.6392    0.0000 C   0  0
   22.2632    8.3905    0.0000 O   0  0
   17.6483    5.8333    0.0000 C   0  0
   16.9219    6.2499    0.0000 C   0  0
   16.1954    5.8333    0.0000 C   0  0
   15.4690    6.2499    0.0000 C   0  0
   14.7425    5.8333    0.0000 C   0  0
   14.0161    6.2499    0.0000 C   0  0
   13.2896    5.8333    0.0000 C   0  0
   12.5632    6.2499    0.0000 C   0  0
   11.8367    5.8333    0.0000 C   0  0
   11.1103    5.8333    0.0000 C   0  0
   10.3838    6.2499    0.0000 C   0  0
    9.6574    5.8333    0.0000 C   0  0
    8.9309    6.2499    0.0000 C   0  0
    8.2045    5.8333    0.0000 C   0  0
    7.4780    6.2499    0.0000 C   0  0
    6.7516    5.8333    0.0000 C   0  0
    6.0251    6.2499    0.0000 C   0  0
    5.2987    5.8333    0.0000 C   0  0
   16.6232    7.3858    0.0000 C   0  0
   15.8968    6.9707    0.0000 C   0  0
   15.1703    7.3858    0.0000 C   0  0
   14.4439    6.9707    0.0000 C   0  0
   13.7174    7.3858    0.0000 C   0  0
   12.9910    6.9707    0.0000 C   0  0
   12.2645    7.3858    0.0000 C   0  0
   11.5381    6.9707    0.0000 C   0  0
   10.8116    7.3858    0.0000 C   0  0
   10.0852    6.9707    0.0000 C   0  0
    9.3587    7.3858    0.0000 C   0  0
    8.6323    6.9707    0.0000 C   0  0
    7.9058    7.3858    0.0000 C   0  0
    7.1794    6.9707    0.0000 C   0  0
    6.4529    7.3858    0.0000 C   0  0
    5.7265    6.9707    0.0000 C   0  0
    5.0000    7.3858    0.0000 C   0  0
   20.8165   10.0554    0.0000 C   0  0
   20.0900    9.6393    0.0000 C   0  0
   19.3636    9.6393    0.0000 C   0  0
   18.6371   10.0554    0.0000 C   0  0
   17.9107    9.6393    0.0000 C   0  0
   17.1842    9.6393    0.0000 C   0  0
   16.4578   10.0554    0.0000 C   0  0
   15.7313    9.6393    0.0000 C   0  0
   15.0049    9.6393    0.0000 C   0  0
   14.2784   10.0554    0.0000 C   0  0
   13.5520    9.6393    0.0000 C   0  0
   12.8255    9.6393    0.0000 C   0  0
   12.0991   10.0554    0.0000 C   0  0
   11.3726    9.6393    0.0000 C   0  0
   10.6461    9.6393    0.0000 C   0  0
    9.9197   10.0554    0.0000 C   0  0
    9.1932    9.6393    0.0000 C   0  0
    8.4668    9.6393    0.0000 C   0  0
    7.7403   10.0554    0.0000 C   0  0
    7.0139    9.6393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011973

> <Synonyms>
LMGL03011973

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011973

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24655

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6454    7.3808    0.0000 C   0  0
   20.9259    6.9666    0.0000 C   0  0  1  0  0  0
   20.2067    7.3808    0.0000 C   0  0
   19.4872    6.9666    0.0000 O   0  0
   18.7680    7.3808    0.0000 C   0  0
   18.7680    8.2122    0.0000 O   0  0
   20.5102    6.2473    0.0000 O   0  0
   19.7909    5.8316    0.0000 C   0  0
   19.7909    5.0000    0.0000 O   0  0
   19.0717    6.2473    0.0000 C   0  0
   18.0487    6.9666    0.0000 C   0  0
   21.6454    8.2115    0.0000 O   0  0
   22.2327    8.7989    0.0000 C   0  0
   22.2327    9.6295    0.0000 C   0  0
   22.9521    8.3834    0.0000 O   0  0
   18.3468    5.8316    0.0000 C   0  0
   17.6219    6.2473    0.0000 C   0  0
   16.8970    5.8316    0.0000 C   0  0
   16.1720    6.2473    0.0000 C   0  0
   15.4471    5.8316    0.0000 C   0  0
   14.7222    6.2473    0.0000 C   0  0
   13.9972    5.8316    0.0000 C   0  0
   13.2723    6.2473    0.0000 C   0  0
   12.5474    5.8316    0.0000 C   0  0
   11.8224    6.2473    0.0000 C   0  0
   11.0975    5.8316    0.0000 C   0  0
   10.3726    6.2473    0.0000 C   0  0
    9.6476    5.8316    0.0000 C   0  0
    8.9227    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4728    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3239    7.3808    0.0000 C   0  0
   16.5990    6.9666    0.0000 C   0  0
   15.8740    7.3808    0.0000 C   0  0
   15.1491    6.9666    0.0000 C   0  0
   14.4241    7.3808    0.0000 C   0  0
   13.6992    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2493    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    6.9666    0.0000 C   0  0
   10.0745    7.3808    0.0000 C   0  0
    9.3496    6.9666    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8997    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5084   10.0448    0.0000 C   0  0
   20.7834    9.6296    0.0000 C   0  0
   20.0585    9.6296    0.0000 C   0  0
   19.3336   10.0448    0.0000 C   0  0
   18.6086    9.6296    0.0000 C   0  0
   17.8837    9.6296    0.0000 C   0  0
   17.1588   10.0448    0.0000 C   0  0
   16.4338    9.6296    0.0000 C   0  0
   15.7089    9.6296    0.0000 C   0  0
   14.9840   10.0448    0.0000 C   0  0
   14.2590    9.6296    0.0000 C   0  0
   13.5341    9.6296    0.0000 C   0  0
   12.8092   10.0448    0.0000 C   0  0
   12.0842    9.6296    0.0000 C   0  0
   11.3593    9.6296    0.0000 C   0  0
   10.6344   10.0448    0.0000 C   0  0
    9.9094    9.6296    0.0000 C   0  0
    9.1845    9.6296    0.0000 C   0  0
    8.4595   10.0448    0.0000 C   0  0
    7.7346    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011974

> <Synonyms>
LMGL03011974

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011974

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
24656

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9140    7.4192    0.0000 C   0  0
   21.1829    6.9983    0.0000 C   0  0  1  0  0  0
   20.4521    7.4192    0.0000 C   0  0
   19.7210    6.9983    0.0000 O   0  0
   18.9902    7.4192    0.0000 C   0  0
   18.9902    8.2640    0.0000 O   0  0
   20.7605    6.2674    0.0000 O   0  0
   20.0296    5.8450    0.0000 C   0  0
   20.0296    5.0000    0.0000 O   0  0
   19.2988    6.2674    0.0000 C   0  0
   18.2593    6.9983    0.0000 C   0  0
   21.9140    8.2633    0.0000 O   0  0
   22.5108    8.8602    0.0000 C   0  0
   22.5108    9.7042    0.0000 C   0  0
   23.2418    8.4380    0.0000 O   0  0
   18.5622    5.8450    0.0000 C   0  0
   17.8256    6.2674    0.0000 C   0  0
   17.0890    5.8450    0.0000 C   0  0
   16.3523    5.8450    0.0000 C   0  0
   15.6157    6.2674    0.0000 C   0  0
   14.8791    5.8450    0.0000 C   0  0
   14.1424    5.8450    0.0000 C   0  0
   13.4058    6.2674    0.0000 C   0  0
   12.6692    5.8450    0.0000 C   0  0
   11.9325    5.8450    0.0000 C   0  0
   11.1959    6.2674    0.0000 C   0  0
   10.4593    5.8450    0.0000 C   0  0
    9.7226    5.8450    0.0000 C   0  0
    8.9860    6.2674    0.0000 C   0  0
    8.2494    5.8450    0.0000 C   0  0
    7.5127    5.8450    0.0000 C   0  0
    6.7761    6.2674    0.0000 C   0  0
    6.0395    5.8450    0.0000 C   0  0
   17.5228    7.4192    0.0000 C   0  0
   16.7861    6.9983    0.0000 C   0  0
   16.0495    7.4192    0.0000 C   0  0
   15.3129    7.4192    0.0000 C   0  0
   14.5762    6.9983    0.0000 C   0  0
   13.8396    7.4192    0.0000 C   0  0
   13.1030    7.4192    0.0000 C   0  0
   12.3663    6.9983    0.0000 C   0  0
   11.6297    7.4192    0.0000 C   0  0
   10.8931    7.4192    0.0000 C   0  0
   10.1564    6.9983    0.0000 C   0  0
    9.4198    7.4192    0.0000 C   0  0
    8.6832    7.4192    0.0000 C   0  0
    7.9465    6.9983    0.0000 C   0  0
    7.2099    7.4192    0.0000 C   0  0
    6.4733    6.9983    0.0000 C   0  0
    5.7366    7.4192    0.0000 C   0  0
    5.0000    6.9983    0.0000 C   0  0
   21.7748   10.1263    0.0000 C   0  0
   21.0381    9.7043    0.0000 C   0  0
   20.3015   10.1263    0.0000 C   0  0
   19.5649   10.1263    0.0000 C   0  0
   18.8282    9.7043    0.0000 C   0  0
   18.0916   10.1263    0.0000 C   0  0
   17.3550   10.1263    0.0000 C   0  0
   16.6183    9.7043    0.0000 C   0  0
   15.8817   10.1263    0.0000 C   0  0
   15.1451   10.1263    0.0000 C   0  0
   14.4084    9.7043    0.0000 C   0  0
   13.6718   10.1263    0.0000 C   0  0
   12.9352   10.1263    0.0000 C   0  0
   12.1985    9.7043    0.0000 C   0  0
   11.4619   10.1263    0.0000 C   0  0
   10.7253   10.1263    0.0000 C   0  0
    9.9886    9.7043    0.0000 C   0  0
    9.2520   10.1263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011975

> <Synonyms>
LMGL03011975

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011975

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24657

> <Molecular_Formula>
C63H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.70504

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5204    7.3629    0.0000 C   0  0
   20.8063    6.9518    0.0000 C   0  0  1  0  0  0
   20.0925    7.3629    0.0000 C   0  0
   19.3784    6.9518    0.0000 O   0  0
   18.6646    7.3629    0.0000 C   0  0
   18.6646    8.1880    0.0000 O   0  0
   20.3937    6.2379    0.0000 O   0  0
   19.6798    5.8253    0.0000 C   0  0
   19.6798    5.0000    0.0000 O   0  0
   18.9660    6.2379    0.0000 C   0  0
   17.9507    6.9518    0.0000 C   0  0
   21.5204    8.1873    0.0000 O   0  0
   22.1033    8.7703    0.0000 C   0  0
   22.1033    9.5947    0.0000 C   0  0
   22.8173    8.3580    0.0000 O   0  0
   18.2466    5.8253    0.0000 C   0  0
   17.5271    6.2379    0.0000 C   0  0
   16.8076    5.8253    0.0000 C   0  0
   16.0881    6.2379    0.0000 C   0  0
   15.3687    5.8253    0.0000 C   0  0
   14.6492    6.2379    0.0000 C   0  0
   13.9297    5.8253    0.0000 C   0  0
   13.2102    6.2379    0.0000 C   0  0
   12.4907    5.8253    0.0000 C   0  0
   11.7712    6.2379    0.0000 C   0  0
   11.0517    5.8253    0.0000 C   0  0
   10.3322    6.2379    0.0000 C   0  0
    9.6127    5.8253    0.0000 C   0  0
    8.8932    6.2379    0.0000 C   0  0
    8.1738    5.8253    0.0000 C   0  0
    7.4543    6.2379    0.0000 C   0  0
    6.7348    5.8253    0.0000 C   0  0
    6.0153    6.2379    0.0000 C   0  0
    5.2958    5.8253    0.0000 C   0  0
   17.2313    7.3629    0.0000 C   0  0
   16.5118    6.9518    0.0000 C   0  0
   15.7924    7.3629    0.0000 C   0  0
   15.0729    6.9518    0.0000 C   0  0
   14.3534    7.3629    0.0000 C   0  0
   13.6339    6.9518    0.0000 C   0  0
   12.9144    7.3629    0.0000 C   0  0
   12.1949    6.9518    0.0000 C   0  0
   11.4754    7.3629    0.0000 C   0  0
   10.7559    7.3629    0.0000 C   0  0
   10.0364    6.9518    0.0000 C   0  0
    9.3169    7.3629    0.0000 C   0  0
    8.5975    7.3629    0.0000 C   0  0
    7.8780    6.9518    0.0000 C   0  0
    7.1585    7.3629    0.0000 C   0  0
    6.4390    6.9518    0.0000 C   0  0
    5.7195    7.3629    0.0000 C   0  0
    5.0000    6.9518    0.0000 C   0  0
   21.3844   10.0070    0.0000 C   0  0
   20.6649    9.5948    0.0000 C   0  0
   19.9454   10.0070    0.0000 C   0  0
   19.2259    9.5948    0.0000 C   0  0
   18.5064   10.0070    0.0000 C   0  0
   17.7869    9.5948    0.0000 C   0  0
   17.0674   10.0070    0.0000 C   0  0
   16.3480    9.5948    0.0000 C   0  0
   15.6285   10.0070    0.0000 C   0  0
   14.9090    9.5948    0.0000 C   0  0
   14.1895   10.0070    0.0000 C   0  0
   13.4700    9.5948    0.0000 C   0  0
   12.7505   10.0070    0.0000 C   0  0
   12.0310    9.5948    0.0000 C   0  0
   11.3115   10.0070    0.0000 C   0  0
   10.5920    9.5948    0.0000 C   0  0
    9.8725   10.0070    0.0000 C   0  0
    9.1531    9.5948    0.0000 C   0  0
    8.4336   10.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011976

> <Synonyms>
LMGL03011976

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011976

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24658

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.7123    7.3904    0.0000 C   0  0
   20.9899    6.9745    0.0000 C   0  0  1  0  0  0
   20.2678    7.3904    0.0000 C   0  0
   19.5454    6.9745    0.0000 O   0  0
   18.8234    7.3904    0.0000 C   0  0
   18.8234    8.2251    0.0000 O   0  0
   20.5725    6.2523    0.0000 O   0  0
   19.8503    5.8349    0.0000 C   0  0
   19.8503    5.0000    0.0000 O   0  0
   19.1282    6.2523    0.0000 C   0  0
   18.1012    6.9745    0.0000 C   0  0
   21.7123    8.2244    0.0000 O   0  0
   22.3020    8.8141    0.0000 C   0  0
   22.3020    9.6481    0.0000 C   0  0
   23.0242    8.3970    0.0000 O   0  0
   18.4005    5.8349    0.0000 C   0  0
   17.6726    6.2523    0.0000 C   0  0
   16.9448    5.8349    0.0000 C   0  0
   16.2169    5.8349    0.0000 C   0  0
   15.4891    6.2523    0.0000 C   0  0
   14.7613    5.8349    0.0000 C   0  0
   14.0334    5.8349    0.0000 C   0  0
   13.3056    6.2523    0.0000 C   0  0
   12.5777    5.8349    0.0000 C   0  0
   11.8499    5.8349    0.0000 C   0  0
   11.1220    6.2523    0.0000 C   0  0
   10.3942    5.8349    0.0000 C   0  0
    9.6663    5.8349    0.0000 C   0  0
    8.9385    6.2523    0.0000 C   0  0
    8.2106    5.8349    0.0000 C   0  0
    7.4828    5.8349    0.0000 C   0  0
    6.7549    6.2523    0.0000 C   0  0
    6.0271    5.8349    0.0000 C   0  0
   17.3734    7.3904    0.0000 C   0  0
   16.6456    6.9745    0.0000 C   0  0
   15.9177    7.3904    0.0000 C   0  0
   15.1899    6.9745    0.0000 C   0  0
   14.4620    7.3904    0.0000 C   0  0
   13.7342    6.9745    0.0000 C   0  0
   13.0063    6.9745    0.0000 C   0  0
   12.2785    7.3904    0.0000 C   0  0
   11.5506    6.9745    0.0000 C   0  0
   10.8228    6.9745    0.0000 C   0  0
   10.0949    7.3904    0.0000 C   0  0
    9.3671    6.9745    0.0000 C   0  0
    8.6392    6.9745    0.0000 C   0  0
    7.9114    7.3904    0.0000 C   0  0
    7.1835    6.9745    0.0000 C   0  0
    6.4557    7.3904    0.0000 C   0  0
    5.7278    6.9745    0.0000 C   0  0
    5.0000    7.3904    0.0000 C   0  0
   21.5747   10.0651    0.0000 C   0  0
   20.8469    9.6482    0.0000 C   0  0
   20.1190   10.0651    0.0000 C   0  0
   19.3912    9.6482    0.0000 C   0  0
   18.6633   10.0651    0.0000 C   0  0
   17.9355    9.6482    0.0000 C   0  0
   17.2076   10.0651    0.0000 C   0  0
   16.4798    9.6482    0.0000 C   0  0
   15.7519   10.0651    0.0000 C   0  0
   15.0241    9.6482    0.0000 C   0  0
   14.2962   10.0651    0.0000 C   0  0
   13.5684    9.6482    0.0000 C   0  0
   12.8405   10.0651    0.0000 C   0  0
   12.1127    9.6482    0.0000 C   0  0
   11.3848   10.0651    0.0000 C   0  0
   10.6570    9.6482    0.0000 C   0  0
    9.9291   10.0651    0.0000 C   0  0
    9.2013    9.6482    0.0000 C   0  0
    8.4735   10.0651    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011977

> <Synonyms>
LMGL03011977

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011977

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24659

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.7121    7.3903    0.0000 C   0  0
   20.9897    6.9745    0.0000 C   0  0  1  0  0  0
   20.2676    7.3903    0.0000 C   0  0
   19.5452    6.9745    0.0000 O   0  0
   18.8232    7.3903    0.0000 C   0  0
   18.8232    8.2250    0.0000 O   0  0
   20.5723    6.2523    0.0000 O   0  0
   19.8501    5.8349    0.0000 C   0  0
   19.8501    5.0000    0.0000 O   0  0
   19.1281    6.2523    0.0000 C   0  0
   18.1010    6.9745    0.0000 C   0  0
   21.7121    8.2243    0.0000 O   0  0
   22.3017    8.8141    0.0000 C   0  0
   22.3017    9.6481    0.0000 C   0  0
   23.0240    8.3970    0.0000 O   0  0
   18.4003    5.8349    0.0000 C   0  0
   17.6725    6.2523    0.0000 C   0  0
   16.9446    5.8349    0.0000 C   0  0
   16.2168    5.8349    0.0000 C   0  0
   15.4890    6.2523    0.0000 C   0  0
   14.7611    5.8349    0.0000 C   0  0
   14.0333    5.8349    0.0000 C   0  0
   13.3054    6.2523    0.0000 C   0  0
   12.5776    5.8349    0.0000 C   0  0
   11.8498    5.8349    0.0000 C   0  0
   11.1219    6.2523    0.0000 C   0  0
   10.3941    5.8349    0.0000 C   0  0
    9.6663    5.8349    0.0000 C   0  0
    8.9384    6.2523    0.0000 C   0  0
    8.2106    5.8349    0.0000 C   0  0
    7.4827    6.2523    0.0000 C   0  0
    6.7549    5.8349    0.0000 C   0  0
    6.0271    6.2523    0.0000 C   0  0
   17.3733    7.3903    0.0000 C   0  0
   16.6454    6.9745    0.0000 C   0  0
   15.9176    7.3903    0.0000 C   0  0
   15.1897    7.3903    0.0000 C   0  0
   14.4619    6.9745    0.0000 C   0  0
   13.7341    7.3903    0.0000 C   0  0
   13.0062    7.3903    0.0000 C   0  0
   12.2784    6.9745    0.0000 C   0  0
   11.5505    7.3903    0.0000 C   0  0
   10.8227    7.3903    0.0000 C   0  0
   10.0949    6.9745    0.0000 C   0  0
    9.3670    7.3903    0.0000 C   0  0
    8.6392    7.3903    0.0000 C   0  0
    7.9114    6.9745    0.0000 C   0  0
    7.1835    7.3903    0.0000 C   0  0
    6.4557    6.9745    0.0000 C   0  0
    5.7278    7.3903    0.0000 C   0  0
    5.0000    6.9745    0.0000 C   0  0
   21.5745   10.0650    0.0000 C   0  0
   20.8467    9.6482    0.0000 C   0  0
   20.1188   10.0650    0.0000 C   0  0
   19.3910    9.6482    0.0000 C   0  0
   18.6631   10.0650    0.0000 C   0  0
   17.9353    9.6482    0.0000 C   0  0
   17.2075   10.0650    0.0000 C   0  0
   16.4796    9.6482    0.0000 C   0  0
   15.7518   10.0650    0.0000 C   0  0
   15.0240    9.6482    0.0000 C   0  0
   14.2961   10.0650    0.0000 C   0  0
   13.5683    9.6482    0.0000 C   0  0
   12.8404   10.0650    0.0000 C   0  0
   12.1126    9.6482    0.0000 C   0  0
   11.3848   10.0650    0.0000 C   0  0
   10.6569    9.6482    0.0000 C   0  0
    9.9291   10.0650    0.0000 C   0  0
    9.2012    9.6482    0.0000 C   0  0
    8.4734   10.0650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011978

> <Synonyms>
LMGL03011978

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011978

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24660

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.8805    7.3541    0.0000 C   0  0
   21.1691    6.9445    0.0000 C   0  0  1  0  0  0
   20.4580    7.3541    0.0000 C   0  0
   19.7466    6.9445    0.0000 O   0  0
   19.0354    7.3541    0.0000 C   0  0
   19.0354    8.1761    0.0000 O   0  0
   20.7580    6.2333    0.0000 O   0  0
   20.0468    5.8222    0.0000 C   0  0
   20.0468    5.0000    0.0000 O   0  0
   19.3357    6.2333    0.0000 C   0  0
   18.3242    6.9445    0.0000 C   0  0
   21.8805    8.1754    0.0000 O   0  0
   22.4612    8.7562    0.0000 C   0  0
   22.4612    9.5775    0.0000 C   0  0
   23.1725    8.3454    0.0000 O   0  0
   18.6190    5.8222    0.0000 C   0  0
   17.9022    6.2333    0.0000 C   0  0
   17.1854    5.8222    0.0000 C   0  0
   16.4686    6.2333    0.0000 C   0  0
   15.7518    5.8222    0.0000 C   0  0
   15.0351    6.2333    0.0000 C   0  0
   14.3183    5.8222    0.0000 C   0  0
   13.6015    6.2333    0.0000 C   0  0
   12.8847    5.8222    0.0000 C   0  0
   12.1679    6.2333    0.0000 C   0  0
   11.4511    5.8222    0.0000 C   0  0
   10.7343    6.2333    0.0000 C   0  0
   10.0175    5.8222    0.0000 C   0  0
    9.3007    6.2333    0.0000 C   0  0
    8.5839    5.8222    0.0000 C   0  0
    7.8672    6.2333    0.0000 C   0  0
    7.1504    5.8222    0.0000 C   0  0
    6.4336    6.2333    0.0000 C   0  0
    5.7168    5.8222    0.0000 C   0  0
    5.0000    6.2333    0.0000 C   0  0
   17.6075    7.3541    0.0000 C   0  0
   16.8907    6.9445    0.0000 C   0  0
   16.1740    7.3541    0.0000 C   0  0
   15.4572    6.9445    0.0000 C   0  0
   14.7404    7.3541    0.0000 C   0  0
   14.0236    6.9445    0.0000 C   0  0
   13.3068    7.3541    0.0000 C   0  0
   12.5900    6.9445    0.0000 C   0  0
   11.8732    7.3541    0.0000 C   0  0
   11.1564    6.9445    0.0000 C   0  0
   10.4396    7.3541    0.0000 C   0  0
    9.7228    6.9445    0.0000 C   0  0
    9.0061    7.3541    0.0000 C   0  0
    8.2893    6.9445    0.0000 C   0  0
    7.5725    7.3541    0.0000 C   0  0
    6.8557    6.9445    0.0000 C   0  0
    6.1389    7.3541    0.0000 C   0  0
    5.4221    6.9445    0.0000 C   0  0
   21.7450    9.9882    0.0000 C   0  0
   21.0282    9.5776    0.0000 C   0  0
   20.3114    9.9882    0.0000 C   0  0
   19.5946    9.5776    0.0000 C   0  0
   18.8778    9.9882    0.0000 C   0  0
   18.1611    9.5776    0.0000 C   0  0
   17.4443    9.9882    0.0000 C   0  0
   16.7275    9.5776    0.0000 C   0  0
   16.0107    9.9882    0.0000 C   0  0
   15.2939    9.5776    0.0000 C   0  0
   14.5771    9.9882    0.0000 C   0  0
   13.8603    9.5776    0.0000 C   0  0
   13.1435    9.9882    0.0000 C   0  0
   12.4267    9.5776    0.0000 C   0  0
   11.7099    9.9882    0.0000 C   0  0
   10.9932    9.5776    0.0000 C   0  0
   10.2764    9.9882    0.0000 C   0  0
    9.5596    9.5776    0.0000 C   0  0
    8.8428    9.9882    0.0000 C   0  0
    8.1260    9.5776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011979

> <Synonyms>
LMGL03011979

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011979

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24661

> <Molecular_Formula>
C67H130O6

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.98674

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.4889    7.3584    0.0000 C   0  0
   20.7762    6.9481    0.0000 C   0  0  1  0  0  0
   20.0638    7.3584    0.0000 C   0  0
   19.3510    6.9481    0.0000 O   0  0
   18.6386    7.3584    0.0000 C   0  0
   18.6386    8.1820    0.0000 O   0  0
   20.3644    6.2356    0.0000 O   0  0
   19.6518    5.8237    0.0000 C   0  0
   19.6518    5.0000    0.0000 O   0  0
   18.9394    6.2356    0.0000 C   0  0
   17.9261    6.9481    0.0000 C   0  0
   21.4889    8.1813    0.0000 O   0  0
   22.0707    8.7631    0.0000 C   0  0
   22.0707    9.5860    0.0000 C   0  0
   22.7833    8.3516    0.0000 O   0  0
   18.2214    5.8237    0.0000 C   0  0
   17.5033    6.2356    0.0000 C   0  0
   16.7851    5.8237    0.0000 C   0  0
   16.0670    6.2356    0.0000 C   0  0
   15.3489    5.8237    0.0000 C   0  0
   14.6308    6.2356    0.0000 C   0  0
   13.9127    5.8237    0.0000 C   0  0
   13.1945    6.2356    0.0000 C   0  0
   12.4764    5.8237    0.0000 C   0  0
   11.7583    6.2356    0.0000 C   0  0
   11.0402    5.8237    0.0000 C   0  0
   10.3221    6.2356    0.0000 C   0  0
    9.6039    5.8237    0.0000 C   0  0
    8.8858    6.2356    0.0000 C   0  0
    8.1677    5.8237    0.0000 C   0  0
    7.4496    6.2356    0.0000 C   0  0
    6.7315    5.8237    0.0000 C   0  0
    6.0133    6.2356    0.0000 C   0  0
    5.2952    5.8237    0.0000 C   0  0
   17.2080    7.3584    0.0000 C   0  0
   16.4899    6.9481    0.0000 C   0  0
   15.7718    7.3584    0.0000 C   0  0
   15.0537    6.9481    0.0000 C   0  0
   14.3356    7.3584    0.0000 C   0  0
   13.6174    6.9481    0.0000 C   0  0
   12.8993    7.3584    0.0000 C   0  0
   12.1812    6.9481    0.0000 C   0  0
   11.4631    7.3584    0.0000 C   0  0
   10.7450    7.3584    0.0000 C   0  0
   10.0268    6.9481    0.0000 C   0  0
    9.3087    7.3584    0.0000 C   0  0
    8.5906    6.9481    0.0000 C   0  0
    7.8725    7.3584    0.0000 C   0  0
    7.1544    6.9481    0.0000 C   0  0
    6.4362    7.3584    0.0000 C   0  0
    5.7181    6.9481    0.0000 C   0  0
    5.0000    7.3584    0.0000 C   0  0
   21.3532    9.9974    0.0000 C   0  0
   20.6351    9.5861    0.0000 C   0  0
   19.9170    9.9974    0.0000 C   0  0
   19.1988    9.5861    0.0000 C   0  0
   18.4807    9.9974    0.0000 C   0  0
   17.7626    9.5861    0.0000 C   0  0
   17.0445    9.9974    0.0000 C   0  0
   16.3263    9.5861    0.0000 C   0  0
   15.6082    9.9974    0.0000 C   0  0
   14.8901    9.5861    0.0000 C   0  0
   14.1720    9.9974    0.0000 C   0  0
   13.4539    9.5861    0.0000 C   0  0
   12.7357    9.9974    0.0000 C   0  0
   12.0176    9.5861    0.0000 C   0  0
   11.2995    9.9974    0.0000 C   0  0
   10.5814    9.5861    0.0000 C   0  0
    9.8633    9.9974    0.0000 C   0  0
    9.1451    9.5861    0.0000 C   0  0
    8.4270    9.9974    0.0000 C   0  0
    7.7089    9.5861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011980

> <Synonyms>
LMGL03011980

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011980

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24662

> <Molecular_Formula>
C66H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.95544

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6769    7.3853    0.0000 C   0  0
   20.9561    6.9703    0.0000 C   0  0  1  0  0  0
   20.2355    7.3853    0.0000 C   0  0
   19.5147    6.9703    0.0000 O   0  0
   18.7941    7.3853    0.0000 C   0  0
   18.7941    8.2182    0.0000 O   0  0
   20.5396    6.2497    0.0000 O   0  0
   19.8189    5.8331    0.0000 C   0  0
   19.8189    5.0000    0.0000 O   0  0
   19.0983    6.2497    0.0000 C   0  0
   18.0734    6.9703    0.0000 C   0  0
   21.6769    8.2175    0.0000 O   0  0
   22.2653    8.8061    0.0000 C   0  0
   22.2653    9.6383    0.0000 C   0  0
   22.9861    8.3898    0.0000 O   0  0
   18.3721    5.8331    0.0000 C   0  0
   17.6458    6.2497    0.0000 C   0  0
   16.9195    5.8331    0.0000 C   0  0
   16.1932    5.8331    0.0000 C   0  0
   15.4669    6.2497    0.0000 C   0  0
   14.7406    5.8331    0.0000 C   0  0
   14.0143    5.8331    0.0000 C   0  0
   13.2880    6.2497    0.0000 C   0  0
   12.5617    5.8331    0.0000 C   0  0
   11.8354    5.8331    0.0000 C   0  0
   11.1091    6.2497    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    5.8331    0.0000 C   0  0
    8.9301    6.2497    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2497    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3472    7.3853    0.0000 C   0  0
   16.6209    6.9703    0.0000 C   0  0
   15.8946    7.3853    0.0000 C   0  0
   15.1683    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    7.3853    0.0000 C   0  0
   10.0842    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    7.3853    0.0000 C   0  0
    7.9052    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5396   10.0544    0.0000 C   0  0
   20.8133    9.6384    0.0000 C   0  0
   20.0870   10.0544    0.0000 C   0  0
   19.3607    9.6384    0.0000 C   0  0
   18.6344   10.0544    0.0000 C   0  0
   17.9081    9.6384    0.0000 C   0  0
   17.1818   10.0544    0.0000 C   0  0
   16.4555    9.6384    0.0000 C   0  0
   15.7292   10.0544    0.0000 C   0  0
   15.0029    9.6384    0.0000 C   0  0
   14.2766   10.0544    0.0000 C   0  0
   13.5503    9.6384    0.0000 C   0  0
   12.8239   10.0544    0.0000 C   0  0
   12.0976    9.6384    0.0000 C   0  0
   11.3713   10.0544    0.0000 C   0  0
   10.6450    9.6384    0.0000 C   0  0
    9.9187   10.0544    0.0000 C   0  0
    9.1924    9.6384    0.0000 C   0  0
    8.4661   10.0544    0.0000 C   0  0
    7.7398    9.6384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011981

> <Synonyms>
LMGL03011981

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011981

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24663

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6767    7.3853    0.0000 C   0  0
   20.9559    6.9703    0.0000 C   0  0  1  0  0  0
   20.2353    7.3853    0.0000 C   0  0
   19.5145    6.9703    0.0000 O   0  0
   18.7939    7.3853    0.0000 C   0  0
   18.7939    8.2182    0.0000 O   0  0
   20.5394    6.2496    0.0000 O   0  0
   19.8187    5.8331    0.0000 C   0  0
   19.8187    5.0000    0.0000 O   0  0
   19.0982    6.2496    0.0000 C   0  0
   18.0733    6.9703    0.0000 C   0  0
   21.6767    8.2175    0.0000 O   0  0
   22.2651    8.8060    0.0000 C   0  0
   22.2651    9.6382    0.0000 C   0  0
   22.9859    8.3898    0.0000 O   0  0
   18.3720    5.8331    0.0000 C   0  0
   17.6457    6.2496    0.0000 C   0  0
   16.9194    5.8331    0.0000 C   0  0
   16.1931    5.8331    0.0000 C   0  0
   15.4668    6.2496    0.0000 C   0  0
   14.7405    5.8331    0.0000 C   0  0
   14.0142    5.8331    0.0000 C   0  0
   13.2879    6.2496    0.0000 C   0  0
   12.5616    5.8331    0.0000 C   0  0
   11.8353    5.8331    0.0000 C   0  0
   11.1090    6.2496    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    5.8331    0.0000 C   0  0
    8.9301    6.2496    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    6.2496    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2496    0.0000 C   0  0
   17.3471    7.3853    0.0000 C   0  0
   16.6208    6.9703    0.0000 C   0  0
   15.8945    7.3853    0.0000 C   0  0
   15.1682    6.9703    0.0000 C   0  0
   14.4419    7.3853    0.0000 C   0  0
   13.7156    6.9703    0.0000 C   0  0
   12.9893    6.9703    0.0000 C   0  0
   12.2630    7.3853    0.0000 C   0  0
   11.5367    6.9703    0.0000 C   0  0
   10.8104    6.9703    0.0000 C   0  0
   10.0841    7.3853    0.0000 C   0  0
    9.3578    6.9703    0.0000 C   0  0
    8.6315    6.9703    0.0000 C   0  0
    7.9052    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5394   10.0543    0.0000 C   0  0
   20.8131    9.6383    0.0000 C   0  0
   20.0868   10.0543    0.0000 C   0  0
   19.3605    9.6383    0.0000 C   0  0
   18.6342   10.0543    0.0000 C   0  0
   17.9079    9.6383    0.0000 C   0  0
   17.1816   10.0543    0.0000 C   0  0
   16.4553    9.6383    0.0000 C   0  0
   15.7290   10.0543    0.0000 C   0  0
   15.0027    9.6383    0.0000 C   0  0
   14.2764   10.0543    0.0000 C   0  0
   13.5501    9.6383    0.0000 C   0  0
   12.8238   10.0543    0.0000 C   0  0
   12.0975    9.6383    0.0000 C   0  0
   11.3713   10.0543    0.0000 C   0  0
   10.6450    9.6383    0.0000 C   0  0
    9.9187   10.0543    0.0000 C   0  0
    9.1924    9.6383    0.0000 C   0  0
    8.4661   10.0543    0.0000 C   0  0
    7.7398    9.6383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011982

> <Synonyms>
LMGL03011982

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011982

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24664

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0394    7.3762    0.0000 C   0  0
   21.3213    6.9628    0.0000 C   0  0  1  0  0  0
   20.6034    7.3762    0.0000 C   0  0
   19.8853    6.9628    0.0000 O   0  0
   19.1675    7.3762    0.0000 C   0  0
   19.1675    8.2060    0.0000 O   0  0
   20.9063    6.2449    0.0000 O   0  0
   20.1884    5.8300    0.0000 C   0  0
   20.1884    5.0000    0.0000 O   0  0
   19.4706    6.2449    0.0000 C   0  0
   18.4496    6.9628    0.0000 C   0  0
   22.0394    8.2053    0.0000 O   0  0
   22.6255    8.7915    0.0000 C   0  0
   22.6255    9.6206    0.0000 C   0  0
   23.3435    8.3769    0.0000 O   0  0
   18.7472    5.8300    0.0000 C   0  0
   18.0236    6.2449    0.0000 C   0  0
   17.3001    5.8300    0.0000 C   0  0
   16.5766    6.2449    0.0000 C   0  0
   15.8530    5.8300    0.0000 C   0  0
   15.1295    6.2449    0.0000 C   0  0
   14.4060    5.8300    0.0000 C   0  0
   13.6824    6.2449    0.0000 C   0  0
   12.9589    5.8300    0.0000 C   0  0
   12.2354    6.2449    0.0000 C   0  0
   11.5118    5.8300    0.0000 C   0  0
   10.7883    5.8300    0.0000 C   0  0
   10.0647    6.2449    0.0000 C   0  0
    9.3412    5.8300    0.0000 C   0  0
    8.6177    6.2449    0.0000 C   0  0
    7.8941    5.8300    0.0000 C   0  0
    7.1706    6.2449    0.0000 C   0  0
    6.4471    5.8300    0.0000 C   0  0
    5.7235    6.2449    0.0000 C   0  0
    5.0000    5.8300    0.0000 C   0  0
   17.7262    7.3762    0.0000 C   0  0
   17.0027    6.9628    0.0000 C   0  0
   16.2791    7.3762    0.0000 C   0  0
   15.5556    6.9628    0.0000 C   0  0
   14.8320    7.3762    0.0000 C   0  0
   14.1085    6.9628    0.0000 C   0  0
   13.3850    7.3762    0.0000 C   0  0
   12.6614    7.3762    0.0000 C   0  0
   11.9379    6.9628    0.0000 C   0  0
   11.2144    7.3762    0.0000 C   0  0
   10.4908    7.3762    0.0000 C   0  0
    9.7673    6.9628    0.0000 C   0  0
    9.0438    7.3762    0.0000 C   0  0
    8.3202    7.3762    0.0000 C   0  0
    7.5967    6.9628    0.0000 C   0  0
    6.8732    7.3762    0.0000 C   0  0
   21.9026   10.0351    0.0000 C   0  0
   21.1791    9.6207    0.0000 C   0  0
   20.4555   10.0351    0.0000 C   0  0
   19.7320    9.6207    0.0000 C   0  0
   19.0085   10.0351    0.0000 C   0  0
   18.2849    9.6207    0.0000 C   0  0
   17.5614   10.0351    0.0000 C   0  0
   16.8378    9.6207    0.0000 C   0  0
   16.1143   10.0351    0.0000 C   0  0
   15.3908    9.6207    0.0000 C   0  0
   14.6672   10.0351    0.0000 C   0  0
   13.9437   10.0351    0.0000 C   0  0
   13.2202    9.6207    0.0000 C   0  0
   12.4966   10.0351    0.0000 C   0  0
   11.7731    9.6207    0.0000 C   0  0
   11.0496   10.0351    0.0000 C   0  0
   10.3260    9.6207    0.0000 C   0  0
    9.6025   10.0351    0.0000 C   0  0
    8.8790    9.6207    0.0000 C   0  0
    8.1554   10.0351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011983

> <Synonyms>
LMGL03011983

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011983

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24665

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.9118    7.3584    0.0000 C   0  0
   21.1990    6.9481    0.0000 C   0  0  1  0  0  0
   20.4866    7.3584    0.0000 C   0  0
   19.7739    6.9481    0.0000 O   0  0
   19.0614    7.3584    0.0000 C   0  0
   19.0614    8.1820    0.0000 O   0  0
   20.7872    6.2356    0.0000 O   0  0
   20.0747    5.8237    0.0000 C   0  0
   20.0747    5.0000    0.0000 O   0  0
   19.3622    6.2356    0.0000 C   0  0
   18.3489    6.9481    0.0000 C   0  0
   21.9118    8.1813    0.0000 O   0  0
   22.4935    8.7631    0.0000 C   0  0
   22.4935    9.5860    0.0000 C   0  0
   23.2062    8.3516    0.0000 O   0  0
   18.6442    5.8237    0.0000 C   0  0
   17.9261    6.2356    0.0000 C   0  0
   17.2080    5.8237    0.0000 C   0  0
   16.4899    6.2356    0.0000 C   0  0
   15.7718    5.8237    0.0000 C   0  0
   15.0536    6.2356    0.0000 C   0  0
   14.3355    5.8237    0.0000 C   0  0
   13.6174    6.2356    0.0000 C   0  0
   12.8993    5.8237    0.0000 C   0  0
   12.1812    6.2356    0.0000 C   0  0
   11.4631    5.8237    0.0000 C   0  0
   10.7449    6.2356    0.0000 C   0  0
   10.0268    5.8237    0.0000 C   0  0
    9.3087    6.2356    0.0000 C   0  0
    8.5906    5.8237    0.0000 C   0  0
    7.8725    6.2356    0.0000 C   0  0
    7.1544    5.8237    0.0000 C   0  0
    6.4362    6.2356    0.0000 C   0  0
    5.7181    5.8237    0.0000 C   0  0
    5.0000    6.2356    0.0000 C   0  0
   17.6309    7.3584    0.0000 C   0  0
   16.9128    6.9481    0.0000 C   0  0
   16.1946    7.3584    0.0000 C   0  0
   15.4765    6.9481    0.0000 C   0  0
   14.7584    7.3584    0.0000 C   0  0
   14.0403    6.9481    0.0000 C   0  0
   13.3222    7.3584    0.0000 C   0  0
   12.6041    6.9481    0.0000 C   0  0
   11.8859    7.3584    0.0000 C   0  0
   11.1678    6.9481    0.0000 C   0  0
   10.4497    7.3584    0.0000 C   0  0
    9.7316    6.9481    0.0000 C   0  0
    9.0135    7.3584    0.0000 C   0  0
    8.2954    6.9481    0.0000 C   0  0
    7.5772    7.3584    0.0000 C   0  0
    6.8591    6.9481    0.0000 C   0  0
    6.1410    7.3584    0.0000 C   0  0
   21.7760    9.9974    0.0000 C   0  0
   21.0579    9.5861    0.0000 C   0  0
   20.3398    9.9974    0.0000 C   0  0
   19.6217    9.5861    0.0000 C   0  0
   18.9035    9.9974    0.0000 C   0  0
   18.1854    9.5861    0.0000 C   0  0
   17.4673    9.9974    0.0000 C   0  0
   16.7492    9.5861    0.0000 C   0  0
   16.0311    9.9974    0.0000 C   0  0
   15.3130    9.5861    0.0000 C   0  0
   14.5948    9.9974    0.0000 C   0  0
   13.8767    9.9974    0.0000 C   0  0
   13.1586    9.5861    0.0000 C   0  0
   12.4405    9.9974    0.0000 C   0  0
   11.7224    9.5861    0.0000 C   0  0
   11.0043    9.9974    0.0000 C   0  0
   10.2861    9.5861    0.0000 C   0  0
    9.5680    9.9974    0.0000 C   0  0
    8.8499    9.5861    0.0000 C   0  0
    8.1318    9.9974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011984

> <Synonyms>
LMGL03011984

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011984

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24666

> <Molecular_Formula>
C66H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.95544

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.4891    7.3584    0.0000 C   0  0
   20.7763    6.9481    0.0000 C   0  0  1  0  0  0
   20.0639    7.3584    0.0000 C   0  0
   19.3512    6.9481    0.0000 O   0  0
   18.6387    7.3584    0.0000 C   0  0
   18.6387    8.1820    0.0000 O   0  0
   20.3645    6.2356    0.0000 O   0  0
   19.6520    5.8238    0.0000 C   0  0
   19.6520    5.0000    0.0000 O   0  0
   18.9395    6.2356    0.0000 C   0  0
   17.9262    6.9481    0.0000 C   0  0
   21.4891    8.1813    0.0000 O   0  0
   22.0709    8.7632    0.0000 C   0  0
   22.0709    9.5860    0.0000 C   0  0
   22.7835    8.3517    0.0000 O   0  0
   18.2215    5.8238    0.0000 C   0  0
   17.5034    6.2356    0.0000 C   0  0
   16.7852    5.8238    0.0000 C   0  0
   16.0671    6.2356    0.0000 C   0  0
   15.3490    5.8238    0.0000 C   0  0
   14.6309    6.2356    0.0000 C   0  0
   13.9127    5.8238    0.0000 C   0  0
   13.1946    6.2356    0.0000 C   0  0
   12.4765    5.8238    0.0000 C   0  0
   11.7584    6.2356    0.0000 C   0  0
   11.0402    5.8238    0.0000 C   0  0
   10.3221    6.2356    0.0000 C   0  0
    9.6040    5.8238    0.0000 C   0  0
    8.8859    6.2356    0.0000 C   0  0
    8.1677    5.8238    0.0000 C   0  0
    7.4496    6.2356    0.0000 C   0  0
    6.7315    5.8238    0.0000 C   0  0
    6.0134    6.2356    0.0000 C   0  0
    5.2952    5.8238    0.0000 C   0  0
   17.2081    7.3584    0.0000 C   0  0
   16.4900    6.9481    0.0000 C   0  0
   15.7719    7.3584    0.0000 C   0  0
   15.0538    6.9481    0.0000 C   0  0
   14.3356    7.3584    0.0000 C   0  0
   13.6175    6.9481    0.0000 C   0  0
   12.8994    7.3584    0.0000 C   0  0
   12.1813    6.9481    0.0000 C   0  0
   11.4631    7.3584    0.0000 C   0  0
   10.7450    6.9481    0.0000 C   0  0
   10.0269    7.3584    0.0000 C   0  0
    9.3088    6.9481    0.0000 C   0  0
    8.5906    7.3584    0.0000 C   0  0
    7.8725    6.9481    0.0000 C   0  0
    7.1544    7.3584    0.0000 C   0  0
    6.4363    6.9481    0.0000 C   0  0
    5.7181    7.3584    0.0000 C   0  0
    5.0000    6.9481    0.0000 C   0  0
   21.3533    9.9975    0.0000 C   0  0
   20.6352    9.5861    0.0000 C   0  0
   19.9171    9.9975    0.0000 C   0  0
   19.1989    9.5861    0.0000 C   0  0
   18.4808    9.9975    0.0000 C   0  0
   17.7627    9.5861    0.0000 C   0  0
   17.0446    9.9975    0.0000 C   0  0
   16.3264    9.5861    0.0000 C   0  0
   15.6083    9.9975    0.0000 C   0  0
   14.8902    9.5861    0.0000 C   0  0
   14.1721    9.9975    0.0000 C   0  0
   13.4539    9.9975    0.0000 C   0  0
   12.7358    9.5861    0.0000 C   0  0
   12.0177    9.9975    0.0000 C   0  0
   11.2996    9.5861    0.0000 C   0  0
   10.5814    9.9975    0.0000 C   0  0
    9.8633    9.5861    0.0000 C   0  0
    9.1452    9.9975    0.0000 C   0  0
    8.4271    9.5861    0.0000 C   0  0
    7.7089    9.9975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011985

> <Synonyms>
LMGL03011985

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011985

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24667

> <Molecular_Formula>
C66H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.95544

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6771    7.3853    0.0000 C   0  0
   20.9562    6.9703    0.0000 C   0  0  1  0  0  0
   20.2356    7.3853    0.0000 C   0  0
   19.5148    6.9703    0.0000 O   0  0
   18.7942    7.3853    0.0000 C   0  0
   18.7942    8.2183    0.0000 O   0  0
   20.5397    6.2497    0.0000 O   0  0
   19.8190    5.8331    0.0000 C   0  0
   19.8190    5.0000    0.0000 O   0  0
   19.0985    6.2497    0.0000 C   0  0
   18.0735    6.9703    0.0000 C   0  0
   21.6771    8.2176    0.0000 O   0  0
   22.2655    8.8061    0.0000 C   0  0
   22.2655    9.6383    0.0000 C   0  0
   22.9863    8.3899    0.0000 O   0  0
   18.3722    5.8331    0.0000 C   0  0
   17.6459    6.2497    0.0000 C   0  0
   16.9196    5.8331    0.0000 C   0  0
   16.1933    5.8331    0.0000 C   0  0
   15.4670    6.2497    0.0000 C   0  0
   14.7407    5.8331    0.0000 C   0  0
   14.0144    5.8331    0.0000 C   0  0
   13.2880    6.2497    0.0000 C   0  0
   12.5617    5.8331    0.0000 C   0  0
   11.8354    5.8331    0.0000 C   0  0
   11.1091    6.2497    0.0000 C   0  0
   10.3828    5.8331    0.0000 C   0  0
    9.6565    5.8331    0.0000 C   0  0
    8.9302    6.2497    0.0000 C   0  0
    8.2039    5.8331    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2497    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3473    7.3853    0.0000 C   0  0
   16.6210    6.9703    0.0000 C   0  0
   15.8947    7.3853    0.0000 C   0  0
   15.1684    6.9703    0.0000 C   0  0
   14.4421    7.3853    0.0000 C   0  0
   13.7158    6.9703    0.0000 C   0  0
   12.9895    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    7.3853    0.0000 C   0  0
   10.0842    6.9703    0.0000 C   0  0
    9.3579    7.3853    0.0000 C   0  0
    8.6316    6.9703    0.0000 C   0  0
    7.9053    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5398   10.0544    0.0000 C   0  0
   20.8135    9.6384    0.0000 C   0  0
   20.0872   10.0544    0.0000 C   0  0
   19.3608    9.6384    0.0000 C   0  0
   18.6345   10.0544    0.0000 C   0  0
   17.9082    9.6384    0.0000 C   0  0
   17.1819   10.0544    0.0000 C   0  0
   16.4556    9.6384    0.0000 C   0  0
   15.7293   10.0544    0.0000 C   0  0
   15.0030    9.6384    0.0000 C   0  0
   14.2766   10.0544    0.0000 C   0  0
   13.5503   10.0544    0.0000 C   0  0
   12.8240    9.6384    0.0000 C   0  0
   12.0977   10.0544    0.0000 C   0  0
   11.3714    9.6384    0.0000 C   0  0
   10.6451   10.0544    0.0000 C   0  0
    9.9188    9.6384    0.0000 C   0  0
    9.1924   10.0544    0.0000 C   0  0
    8.4661    9.6384    0.0000 C   0  0
    7.7398   10.0544    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011986

> <Synonyms>
LMGL03011986

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011986

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24668

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6769    7.3853    0.0000 C   0  0
   20.9560    6.9703    0.0000 C   0  0  1  0  0  0
   20.2354    7.3853    0.0000 C   0  0
   19.5146    6.9703    0.0000 O   0  0
   18.7940    7.3853    0.0000 C   0  0
   18.7940    8.2182    0.0000 O   0  0
   20.5395    6.2496    0.0000 O   0  0
   19.8188    5.8331    0.0000 C   0  0
   19.8188    5.0000    0.0000 O   0  0
   19.0983    6.2496    0.0000 C   0  0
   18.0734    6.9703    0.0000 C   0  0
   21.6769    8.2175    0.0000 O   0  0
   22.2653    8.8060    0.0000 C   0  0
   22.2653    9.6383    0.0000 C   0  0
   22.9860    8.3898    0.0000 O   0  0
   18.3721    5.8331    0.0000 C   0  0
   17.6458    6.2496    0.0000 C   0  0
   16.9195    5.8331    0.0000 C   0  0
   16.1932    5.8331    0.0000 C   0  0
   15.4669    6.2496    0.0000 C   0  0
   14.7406    5.8331    0.0000 C   0  0
   14.0142    5.8331    0.0000 C   0  0
   13.2879    6.2496    0.0000 C   0  0
   12.5616    5.8331    0.0000 C   0  0
   11.8353    5.8331    0.0000 C   0  0
   11.1090    6.2496    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    5.8331    0.0000 C   0  0
    8.9301    6.2496    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    6.2496    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2496    0.0000 C   0  0
   17.3472    7.3853    0.0000 C   0  0
   16.6209    6.9703    0.0000 C   0  0
   15.8946    7.3853    0.0000 C   0  0
   15.1683    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2630    6.9703    0.0000 C   0  0
   11.5367    7.3853    0.0000 C   0  0
   10.8104    7.3853    0.0000 C   0  0
   10.0841    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    7.3853    0.0000 C   0  0
    7.9052    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5396   10.0544    0.0000 C   0  0
   20.8133    9.6384    0.0000 C   0  0
   20.0870   10.0544    0.0000 C   0  0
   19.3607    9.6384    0.0000 C   0  0
   18.6343   10.0544    0.0000 C   0  0
   17.9080    9.6384    0.0000 C   0  0
   17.1817   10.0544    0.0000 C   0  0
   16.4554    9.6384    0.0000 C   0  0
   15.7291   10.0544    0.0000 C   0  0
   15.0028    9.6384    0.0000 C   0  0
   14.2765   10.0544    0.0000 C   0  0
   13.5502   10.0544    0.0000 C   0  0
   12.8239    9.6384    0.0000 C   0  0
   12.0976   10.0544    0.0000 C   0  0
   11.3713    9.6384    0.0000 C   0  0
   10.6450   10.0544    0.0000 C   0  0
    9.9187    9.6384    0.0000 C   0  0
    9.1924   10.0544    0.0000 C   0  0
    8.4661    9.6384    0.0000 C   0  0
    7.7398   10.0544    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011987

> <Synonyms>
LMGL03011987

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011987

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24669

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6766    7.3853    0.0000 C   0  0
   20.9558    6.9703    0.0000 C   0  0  1  0  0  0
   20.2353    7.3853    0.0000 C   0  0
   19.5144    6.9703    0.0000 O   0  0
   18.7939    7.3853    0.0000 C   0  0
   18.7939    8.2182    0.0000 O   0  0
   20.5393    6.2496    0.0000 O   0  0
   19.8186    5.8331    0.0000 C   0  0
   19.8186    5.0000    0.0000 O   0  0
   19.0981    6.2496    0.0000 C   0  0
   18.0732    6.9703    0.0000 C   0  0
   21.6766    8.2175    0.0000 O   0  0
   22.2650    8.8060    0.0000 C   0  0
   22.2650    9.6382    0.0000 C   0  0
   22.9858    8.3898    0.0000 O   0  0
   18.3719    5.8331    0.0000 C   0  0
   17.6456    6.2496    0.0000 C   0  0
   16.9193    5.8331    0.0000 C   0  0
   16.1930    6.2496    0.0000 C   0  0
   15.4667    5.8331    0.0000 C   0  0
   14.7404    6.2496    0.0000 C   0  0
   14.0141    6.2496    0.0000 C   0  0
   13.2878    5.8331    0.0000 C   0  0
   12.5615    6.2496    0.0000 C   0  0
   11.8352    6.2496    0.0000 C   0  0
   11.1090    5.8331    0.0000 C   0  0
   10.3827    6.2496    0.0000 C   0  0
    9.6564    6.2496    0.0000 C   0  0
    8.9301    5.8331    0.0000 C   0  0
    8.2038    6.2496    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2496    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3470    7.3853    0.0000 C   0  0
   16.6207    6.9703    0.0000 C   0  0
   15.8944    7.3853    0.0000 C   0  0
   15.1681    6.9703    0.0000 C   0  0
   14.4418    7.3853    0.0000 C   0  0
   13.7155    6.9703    0.0000 C   0  0
   12.9892    6.9703    0.0000 C   0  0
   12.2630    7.3853    0.0000 C   0  0
   11.5367    6.9703    0.0000 C   0  0
   10.8104    6.9703    0.0000 C   0  0
   10.0841    7.3853    0.0000 C   0  0
    9.3578    6.9703    0.0000 C   0  0
    8.6315    6.9703    0.0000 C   0  0
    7.9052    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5394   10.0543    0.0000 C   0  0
   20.8131    9.6383    0.0000 C   0  0
   20.0868   10.0543    0.0000 C   0  0
   19.3605    9.6383    0.0000 C   0  0
   18.6342   10.0543    0.0000 C   0  0
   17.9079    9.6383    0.0000 C   0  0
   17.1816   10.0543    0.0000 C   0  0
   16.4553    9.6383    0.0000 C   0  0
   15.7290   10.0543    0.0000 C   0  0
   15.0027    9.6383    0.0000 C   0  0
   14.2764   10.0543    0.0000 C   0  0
   13.5501   10.0543    0.0000 C   0  0
   12.8238    9.6383    0.0000 C   0  0
   12.0975   10.0543    0.0000 C   0  0
   11.3712    9.6383    0.0000 C   0  0
   10.6449   10.0543    0.0000 C   0  0
    9.9186    9.6383    0.0000 C   0  0
    9.1923   10.0543    0.0000 C   0  0
    8.4660    9.6383    0.0000 C   0  0
    7.7397   10.0543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011988

> <Synonyms>
LMGL03011988

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011988

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24670

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1042    7.3853    0.0000 C   0  0
   21.3834    6.9703    0.0000 C   0  0  1  0  0  0
   20.6628    7.3853    0.0000 C   0  0
   19.9420    6.9703    0.0000 O   0  0
   19.2214    7.3853    0.0000 C   0  0
   19.2214    8.2182    0.0000 O   0  0
   20.9669    6.2496    0.0000 O   0  0
   20.2462    5.8331    0.0000 C   0  0
   20.2462    5.0000    0.0000 O   0  0
   19.5257    6.2496    0.0000 C   0  0
   18.5008    6.9703    0.0000 C   0  0
   22.1042    8.2175    0.0000 O   0  0
   22.6926    8.8060    0.0000 C   0  0
   22.6926    9.6382    0.0000 C   0  0
   23.4133    8.3898    0.0000 O   0  0
   18.7995    5.8331    0.0000 C   0  0
   18.0732    6.2496    0.0000 C   0  0
   17.3469    5.8331    0.0000 C   0  0
   16.6206    6.2496    0.0000 C   0  0
   15.8943    5.8331    0.0000 C   0  0
   15.1680    6.2496    0.0000 C   0  0
   14.4418    5.8331    0.0000 C   0  0
   13.7155    6.2496    0.0000 C   0  0
   12.9892    6.2496    0.0000 C   0  0
   12.2629    5.8331    0.0000 C   0  0
   11.5366    6.2496    0.0000 C   0  0
   10.8103    6.2496    0.0000 C   0  0
   10.0840    5.8331    0.0000 C   0  0
    9.3577    6.2496    0.0000 C   0  0
    8.6314    6.2496    0.0000 C   0  0
    7.9052    5.8331    0.0000 C   0  0
    7.1789    6.2496    0.0000 C   0  0
    6.4526    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7746    7.3853    0.0000 C   0  0
   17.0483    6.9703    0.0000 C   0  0
   16.3220    7.3853    0.0000 C   0  0
   15.5957    6.9703    0.0000 C   0  0
   14.8695    7.3853    0.0000 C   0  0
   14.1432    6.9703    0.0000 C   0  0
   13.4169    7.3853    0.0000 C   0  0
   12.6906    7.3853    0.0000 C   0  0
   11.9643    6.9703    0.0000 C   0  0
   11.2380    7.3853    0.0000 C   0  0
   10.5117    6.9703    0.0000 C   0  0
    9.7854    7.3853    0.0000 C   0  0
    9.0591    6.9703    0.0000 C   0  0
    8.3329    7.3853    0.0000 C   0  0
    7.6066    6.9703    0.0000 C   0  0
    6.8803    7.3853    0.0000 C   0  0
   21.9669   10.0543    0.0000 C   0  0
   21.2406    9.6383    0.0000 C   0  0
   20.5143   10.0543    0.0000 C   0  0
   19.7881    9.6383    0.0000 C   0  0
   19.0618   10.0543    0.0000 C   0  0
   18.3355    9.6383    0.0000 C   0  0
   17.6092   10.0543    0.0000 C   0  0
   16.8829    9.6383    0.0000 C   0  0
   16.1566    9.6383    0.0000 C   0  0
   15.4303   10.0543    0.0000 C   0  0
   14.7040    9.6383    0.0000 C   0  0
   13.9777    9.6383    0.0000 C   0  0
   13.2515   10.0543    0.0000 C   0  0
   12.5252    9.6383    0.0000 C   0  0
   11.7989    9.6383    0.0000 C   0  0
   11.0726   10.0543    0.0000 C   0  0
   10.3463    9.6383    0.0000 C   0  0
    9.6200   10.0543    0.0000 C   0  0
    8.8937    9.6383    0.0000 C   0  0
    8.1674   10.0543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011989

> <Synonyms>
LMGL03011989

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011989

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24671

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0717    7.3807    0.0000 C   0  0
   21.3522    6.9665    0.0000 C   0  0  1  0  0  0
   20.6330    7.3807    0.0000 C   0  0
   19.9135    6.9665    0.0000 O   0  0
   19.1944    7.3807    0.0000 C   0  0
   19.1944    8.2120    0.0000 O   0  0
   20.9365    6.2472    0.0000 O   0  0
   20.2172    5.8315    0.0000 C   0  0
   20.2172    5.0000    0.0000 O   0  0
   19.4980    6.2472    0.0000 C   0  0
   18.4751    6.9665    0.0000 C   0  0
   22.0717    8.2113    0.0000 O   0  0
   22.6589    8.7987    0.0000 C   0  0
   22.6589    9.6293    0.0000 C   0  0
   23.3783    8.3833    0.0000 O   0  0
   18.7732    5.8315    0.0000 C   0  0
   18.0483    6.2472    0.0000 C   0  0
   17.3234    5.8315    0.0000 C   0  0
   16.5985    6.2472    0.0000 C   0  0
   15.8736    5.8315    0.0000 C   0  0
   15.1487    6.2472    0.0000 C   0  0
   14.4238    5.8315    0.0000 C   0  0
   13.6989    6.2472    0.0000 C   0  0
   12.9740    5.8315    0.0000 C   0  0
   12.2491    6.2472    0.0000 C   0  0
   11.5242    5.8315    0.0000 C   0  0
   10.7993    5.8315    0.0000 C   0  0
   10.0743    6.2472    0.0000 C   0  0
    9.3494    5.8315    0.0000 C   0  0
    8.6245    6.2472    0.0000 C   0  0
    7.8996    5.8315    0.0000 C   0  0
    7.1747    6.2472    0.0000 C   0  0
    6.4498    5.8315    0.0000 C   0  0
    5.7249    6.2472    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.7503    7.3807    0.0000 C   0  0
   17.0254    6.9665    0.0000 C   0  0
   16.3005    7.3807    0.0000 C   0  0
   15.5756    6.9665    0.0000 C   0  0
   14.8507    7.3807    0.0000 C   0  0
   14.1258    6.9665    0.0000 C   0  0
   13.4009    7.3807    0.0000 C   0  0
   12.6760    7.3807    0.0000 C   0  0
   11.9510    6.9665    0.0000 C   0  0
   11.2261    7.3807    0.0000 C   0  0
   10.5012    7.3807    0.0000 C   0  0
    9.7763    6.9665    0.0000 C   0  0
    9.0514    7.3807    0.0000 C   0  0
    8.3265    6.9665    0.0000 C   0  0
    7.6016    7.3807    0.0000 C   0  0
    6.8767    6.9665    0.0000 C   0  0
   21.9346   10.0446    0.0000 C   0  0
   21.2097    9.6294    0.0000 C   0  0
   20.4848   10.0446    0.0000 C   0  0
   19.7599    9.6294    0.0000 C   0  0
   19.0350   10.0446    0.0000 C   0  0
   18.3101    9.6294    0.0000 C   0  0
   17.5852   10.0446    0.0000 C   0  0
   16.8603    9.6294    0.0000 C   0  0
   16.1354    9.6294    0.0000 C   0  0
   15.4105   10.0446    0.0000 C   0  0
   14.6856    9.6294    0.0000 C   0  0
   13.9607    9.6294    0.0000 C   0  0
   13.2357   10.0446    0.0000 C   0  0
   12.5108    9.6294    0.0000 C   0  0
   11.7859    9.6294    0.0000 C   0  0
   11.0610   10.0446    0.0000 C   0  0
   10.3361    9.6294    0.0000 C   0  0
    9.6112   10.0446    0.0000 C   0  0
    8.8863    9.6294    0.0000 C   0  0
    8.1614   10.0446    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011990

> <Synonyms>
LMGL03011990

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011990

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24672

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0714    7.3807    0.0000 C   0  0
   21.3520    6.9665    0.0000 C   0  0  1  0  0  0
   20.6328    7.3807    0.0000 C   0  0
   19.9134    6.9665    0.0000 O   0  0
   19.1942    7.3807    0.0000 C   0  0
   19.1942    8.2120    0.0000 O   0  0
   20.9363    6.2472    0.0000 O   0  0
   20.2170    5.8315    0.0000 C   0  0
   20.2170    5.0000    0.0000 O   0  0
   19.4978    6.2472    0.0000 C   0  0
   18.4749    6.9665    0.0000 C   0  0
   22.0714    8.2113    0.0000 O   0  0
   22.6587    8.7987    0.0000 C   0  0
   22.6587    9.6293    0.0000 C   0  0
   23.3781    8.3833    0.0000 O   0  0
   18.7730    5.8315    0.0000 C   0  0
   18.0482    6.2472    0.0000 C   0  0
   17.3233    5.8315    0.0000 C   0  0
   16.5984    6.2472    0.0000 C   0  0
   15.8735    5.8315    0.0000 C   0  0
   15.1486    6.2472    0.0000 C   0  0
   14.4237    5.8315    0.0000 C   0  0
   13.6988    6.2472    0.0000 C   0  0
   12.9739    5.8315    0.0000 C   0  0
   12.2490    6.2472    0.0000 C   0  0
   11.5241    5.8315    0.0000 C   0  0
   10.7992    6.2472    0.0000 C   0  0
   10.0743    5.8315    0.0000 C   0  0
    9.3494    6.2472    0.0000 C   0  0
    8.6245    5.8315    0.0000 C   0  0
    7.8996    6.2472    0.0000 C   0  0
    7.1747    5.8315    0.0000 C   0  0
    6.4498    6.2472    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2472    0.0000 C   0  0
   17.7501    7.3807    0.0000 C   0  0
   17.0252    6.9665    0.0000 C   0  0
   16.3003    7.3807    0.0000 C   0  0
   15.5754    6.9665    0.0000 C   0  0
   14.8505    7.3807    0.0000 C   0  0
   14.1257    6.9665    0.0000 C   0  0
   13.4008    7.3807    0.0000 C   0  0
   12.6759    7.3807    0.0000 C   0  0
   11.9510    6.9665    0.0000 C   0  0
   11.2261    7.3807    0.0000 C   0  0
   10.5012    7.3807    0.0000 C   0  0
    9.7763    6.9665    0.0000 C   0  0
    9.0514    7.3807    0.0000 C   0  0
    8.3265    7.3807    0.0000 C   0  0
    7.6016    6.9665    0.0000 C   0  0
    6.8767    7.3807    0.0000 C   0  0
   21.9344   10.0446    0.0000 C   0  0
   21.2095    9.6294    0.0000 C   0  0
   20.4846   10.0446    0.0000 C   0  0
   19.7597    9.6294    0.0000 C   0  0
   19.0348   10.0446    0.0000 C   0  0
   18.3099    9.6294    0.0000 C   0  0
   17.5850   10.0446    0.0000 C   0  0
   16.8601    9.6294    0.0000 C   0  0
   16.1352    9.6294    0.0000 C   0  0
   15.4103   10.0446    0.0000 C   0  0
   14.6854    9.6294    0.0000 C   0  0
   13.9605    9.6294    0.0000 C   0  0
   13.2356   10.0446    0.0000 C   0  0
   12.5107    9.6294    0.0000 C   0  0
   11.7858    9.6294    0.0000 C   0  0
   11.0609   10.0446    0.0000 C   0  0
   10.3361    9.6294    0.0000 C   0  0
    9.6112   10.0446    0.0000 C   0  0
    8.8863    9.6294    0.0000 C   0  0
    8.1614   10.0446    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011991

> <Synonyms>
LMGL03011991

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011991

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24673

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.2552    7.3674    0.0000 C   0  0
   20.5397    6.9555    0.0000 C   0  0  1  0  0  0
   19.8246    7.3674    0.0000 C   0  0
   19.1092    6.9555    0.0000 O   0  0
   18.3940    7.3674    0.0000 C   0  0
   18.3940    8.1940    0.0000 O   0  0
   20.1263    6.2403    0.0000 O   0  0
   19.4111    5.8269    0.0000 C   0  0
   19.4111    5.0000    0.0000 O   0  0
   18.6960    6.2403    0.0000 C   0  0
   17.6788    6.9555    0.0000 C   0  0
   21.2552    8.1933    0.0000 O   0  0
   21.8392    8.7774    0.0000 C   0  0
   21.8392    9.6034    0.0000 C   0  0
   22.5545    8.3643    0.0000 O   0  0
   17.9752    5.8269    0.0000 C   0  0
   17.2544    6.2403    0.0000 C   0  0
   16.5335    5.8269    0.0000 C   0  0
   15.8127    6.2403    0.0000 C   0  0
   15.0918    5.8269    0.0000 C   0  0
   14.3710    6.2403    0.0000 C   0  0
   13.6501    5.8269    0.0000 C   0  0
   12.9293    6.2403    0.0000 C   0  0
   12.2085    5.8269    0.0000 C   0  0
   11.4876    6.2403    0.0000 C   0  0
   10.7668    5.8269    0.0000 C   0  0
   10.0459    6.2403    0.0000 C   0  0
    9.3251    5.8269    0.0000 C   0  0
    8.6042    6.2403    0.0000 C   0  0
    7.8834    5.8269    0.0000 C   0  0
    7.1625    6.2403    0.0000 C   0  0
    6.4417    5.8269    0.0000 C   0  0
    5.7208    6.2403    0.0000 C   0  0
    5.0000    5.8269    0.0000 C   0  0
   16.9580    7.3674    0.0000 C   0  0
   16.2372    6.9555    0.0000 C   0  0
   15.5163    7.3674    0.0000 C   0  0
   14.7955    6.9555    0.0000 C   0  0
   14.0746    7.3674    0.0000 C   0  0
   13.3538    6.9555    0.0000 C   0  0
   12.6330    7.3674    0.0000 C   0  0
   11.9121    6.9555    0.0000 C   0  0
   11.1913    7.3674    0.0000 C   0  0
   10.4704    6.9555    0.0000 C   0  0
    9.7496    7.3674    0.0000 C   0  0
    9.0287    6.9555    0.0000 C   0  0
    8.3079    7.3674    0.0000 C   0  0
    7.5870    6.9555    0.0000 C   0  0
    6.8662    7.3674    0.0000 C   0  0
    6.1453    6.9555    0.0000 C   0  0
    5.4245    7.3674    0.0000 C   0  0
   21.1189   10.0164    0.0000 C   0  0
   20.3981    9.6035    0.0000 C   0  0
   19.6772   10.0164    0.0000 C   0  0
   18.9564    9.6035    0.0000 C   0  0
   18.2355   10.0164    0.0000 C   0  0
   17.5147    9.6035    0.0000 C   0  0
   16.7938   10.0164    0.0000 C   0  0
   16.0730    9.6035    0.0000 C   0  0
   15.3521    9.6035    0.0000 C   0  0
   14.6313   10.0164    0.0000 C   0  0
   13.9105    9.6035    0.0000 C   0  0
   13.1896    9.6035    0.0000 C   0  0
   12.4688   10.0164    0.0000 C   0  0
   11.7479    9.6035    0.0000 C   0  0
   11.0271    9.6035    0.0000 C   0  0
   10.3062   10.0164    0.0000 C   0  0
    9.5854    9.6035    0.0000 C   0  0
    8.8645   10.0164    0.0000 C   0  0
    8.1437    9.6035    0.0000 C   0  0
    7.4228   10.0164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011992

> <Synonyms>
LMGL03011992

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011992

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24674

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7088    7.3899    0.0000 C   0  0
   20.9866    6.9741    0.0000 C   0  0  1  0  0  0
   20.2646    7.3899    0.0000 C   0  0
   19.5424    6.9741    0.0000 O   0  0
   18.8205    7.3899    0.0000 C   0  0
   18.8205    8.2244    0.0000 O   0  0
   20.5692    6.2520    0.0000 O   0  0
   19.8472    5.8347    0.0000 C   0  0
   19.8472    5.0000    0.0000 O   0  0
   19.1253    6.2520    0.0000 C   0  0
   18.0984    6.9741    0.0000 C   0  0
   21.7088    8.2237    0.0000 O   0  0
   22.2983    8.8133    0.0000 C   0  0
   22.2983    9.6471    0.0000 C   0  0
   23.0205    8.3963    0.0000 O   0  0
   18.3977    5.8347    0.0000 C   0  0
   17.6700    6.2520    0.0000 C   0  0
   16.9423    5.8347    0.0000 C   0  0
   16.2146    5.8347    0.0000 C   0  0
   15.4869    6.2520    0.0000 C   0  0
   14.7592    5.8347    0.0000 C   0  0
   14.0315    5.8347    0.0000 C   0  0
   13.3038    6.2520    0.0000 C   0  0
   12.5761    5.8347    0.0000 C   0  0
   11.8484    5.8347    0.0000 C   0  0
   11.1207    6.2520    0.0000 C   0  0
   10.3930    5.8347    0.0000 C   0  0
    9.6653    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4823    5.8347    0.0000 C   0  0
    6.7546    6.2520    0.0000 C   0  0
    6.0269    5.8347    0.0000 C   0  0
   17.3708    7.3899    0.0000 C   0  0
   16.6431    6.9741    0.0000 C   0  0
   15.9154    7.3899    0.0000 C   0  0
   15.1877    6.9741    0.0000 C   0  0
   14.4600    7.3899    0.0000 C   0  0
   13.7323    6.9741    0.0000 C   0  0
   13.0047    7.3899    0.0000 C   0  0
   12.2770    6.9741    0.0000 C   0  0
   11.5493    7.3899    0.0000 C   0  0
   10.8216    6.9741    0.0000 C   0  0
   10.0939    7.3899    0.0000 C   0  0
    9.3662    6.9741    0.0000 C   0  0
    8.6385    7.3899    0.0000 C   0  0
    7.9108    6.9741    0.0000 C   0  0
    7.1831    7.3899    0.0000 C   0  0
    6.4554    6.9741    0.0000 C   0  0
    5.7277    7.3899    0.0000 C   0  0
    5.0000    6.9741    0.0000 C   0  0
   21.5712   10.0641    0.0000 C   0  0
   20.8435    9.6472    0.0000 C   0  0
   20.1159   10.0641    0.0000 C   0  0
   19.3882    9.6472    0.0000 C   0  0
   18.6605   10.0641    0.0000 C   0  0
   17.9328    9.6472    0.0000 C   0  0
   17.2051   10.0641    0.0000 C   0  0
   16.4774    9.6472    0.0000 C   0  0
   15.7497    9.6472    0.0000 C   0  0
   15.0220   10.0641    0.0000 C   0  0
   14.2943    9.6472    0.0000 C   0  0
   13.5666    9.6472    0.0000 C   0  0
   12.8389   10.0641    0.0000 C   0  0
   12.1112    9.6472    0.0000 C   0  0
   11.3835    9.6472    0.0000 C   0  0
   10.6558   10.0641    0.0000 C   0  0
    9.9281    9.6472    0.0000 C   0  0
    9.2004   10.0641    0.0000 C   0  0
    8.4727    9.6472    0.0000 C   0  0
    7.7450   10.0641    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011993

> <Synonyms>
LMGL03011993

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011993

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24675

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7086    7.3898    0.0000 C   0  0
   20.9864    6.9741    0.0000 C   0  0  1  0  0  0
   20.2644    7.3898    0.0000 C   0  0
   19.5422    6.9741    0.0000 O   0  0
   18.8203    7.3898    0.0000 C   0  0
   18.8203    8.2244    0.0000 O   0  0
   20.5690    6.2520    0.0000 O   0  0
   19.8470    5.8347    0.0000 C   0  0
   19.8470    5.0000    0.0000 O   0  0
   19.1251    6.2520    0.0000 C   0  0
   18.0982    6.9741    0.0000 C   0  0
   21.7086    8.2236    0.0000 O   0  0
   22.2981    8.8133    0.0000 C   0  0
   22.2981    9.6471    0.0000 C   0  0
   23.0202    8.3963    0.0000 O   0  0
   18.3975    5.8347    0.0000 C   0  0
   17.6698    6.2520    0.0000 C   0  0
   16.9421    5.8347    0.0000 C   0  0
   16.2145    5.8347    0.0000 C   0  0
   15.4868    6.2520    0.0000 C   0  0
   14.7591    5.8347    0.0000 C   0  0
   14.0314    5.8347    0.0000 C   0  0
   13.3037    6.2520    0.0000 C   0  0
   12.5760    5.8347    0.0000 C   0  0
   11.8483    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3930    5.8347    0.0000 C   0  0
    9.6653    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3707    7.3898    0.0000 C   0  0
   16.6430    6.9741    0.0000 C   0  0
   15.9153    7.3898    0.0000 C   0  0
   15.1876    6.9741    0.0000 C   0  0
   14.4599    7.3898    0.0000 C   0  0
   13.7322    6.9741    0.0000 C   0  0
   13.0045    7.3898    0.0000 C   0  0
   12.2769    6.9741    0.0000 C   0  0
   11.5492    7.3898    0.0000 C   0  0
   10.8215    7.3898    0.0000 C   0  0
   10.0938    6.9741    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    6.9741    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1831    6.9741    0.0000 C   0  0
    6.4554    7.3898    0.0000 C   0  0
    5.7277    6.9741    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5710   10.0640    0.0000 C   0  0
   20.8433    9.6472    0.0000 C   0  0
   20.1157   10.0640    0.0000 C   0  0
   19.3880    9.6472    0.0000 C   0  0
   18.6603   10.0640    0.0000 C   0  0
   17.9326    9.6472    0.0000 C   0  0
   17.2049   10.0640    0.0000 C   0  0
   16.4772    9.6472    0.0000 C   0  0
   15.7495    9.6472    0.0000 C   0  0
   15.0219   10.0640    0.0000 C   0  0
   14.2942    9.6472    0.0000 C   0  0
   13.5665    9.6472    0.0000 C   0  0
   12.8388   10.0640    0.0000 C   0  0
   12.1111    9.6472    0.0000 C   0  0
   11.3834    9.6472    0.0000 C   0  0
   10.6557   10.0640    0.0000 C   0  0
    9.9281    9.6472    0.0000 C   0  0
    9.2004   10.0640    0.0000 C   0  0
    8.4727    9.6472    0.0000 C   0  0
    7.7450   10.0640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011994

> <Synonyms>
LMGL03011994

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011994

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24676

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7084    7.3898    0.0000 C   0  0
   20.9861    6.9740    0.0000 C   0  0  1  0  0  0
   20.2642    7.3898    0.0000 C   0  0
   19.5420    6.9740    0.0000 O   0  0
   18.8201    7.3898    0.0000 C   0  0
   18.8201    8.2243    0.0000 O   0  0
   20.5688    6.2520    0.0000 O   0  0
   19.8468    5.8347    0.0000 C   0  0
   19.8468    5.0000    0.0000 O   0  0
   19.1249    6.2520    0.0000 C   0  0
   18.0981    6.9740    0.0000 C   0  0
   21.7084    8.2236    0.0000 O   0  0
   22.2979    8.8132    0.0000 C   0  0
   22.2979    9.6470    0.0000 C   0  0
   23.0200    8.3962    0.0000 O   0  0
   18.3973    5.8347    0.0000 C   0  0
   17.6697    6.2520    0.0000 C   0  0
   16.9420    5.8347    0.0000 C   0  0
   16.2143    6.2520    0.0000 C   0  0
   15.4866    5.8347    0.0000 C   0  0
   14.7590    6.2520    0.0000 C   0  0
   14.0313    6.2520    0.0000 C   0  0
   13.3036    5.8347    0.0000 C   0  0
   12.5759    6.2520    0.0000 C   0  0
   11.8482    6.2520    0.0000 C   0  0
   11.1206    5.8347    0.0000 C   0  0
   10.3929    6.2520    0.0000 C   0  0
    9.6652    6.2520    0.0000 C   0  0
    8.9375    5.8347    0.0000 C   0  0
    8.2099    6.2520    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   17.3705    7.3898    0.0000 C   0  0
   16.6428    6.9740    0.0000 C   0  0
   15.9152    7.3898    0.0000 C   0  0
   15.1875    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7321    6.9740    0.0000 C   0  0
   13.0044    7.3898    0.0000 C   0  0
   12.2768    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8214    7.3898    0.0000 C   0  0
   10.0937    6.9740    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    7.3898    0.0000 C   0  0
    7.9107    6.9740    0.0000 C   0  0
    7.1830    7.3898    0.0000 C   0  0
    6.4554    6.9740    0.0000 C   0  0
    5.7277    7.3898    0.0000 C   0  0
    5.0000    6.9740    0.0000 C   0  0
   21.5708   10.0639    0.0000 C   0  0
   20.8431    9.6471    0.0000 C   0  0
   20.1155   10.0639    0.0000 C   0  0
   19.3878    9.6471    0.0000 C   0  0
   18.6601   10.0639    0.0000 C   0  0
   17.9324    9.6471    0.0000 C   0  0
   17.2048   10.0639    0.0000 C   0  0
   16.4771    9.6471    0.0000 C   0  0
   15.7494    9.6471    0.0000 C   0  0
   15.0217   10.0639    0.0000 C   0  0
   14.2940    9.6471    0.0000 C   0  0
   13.5664    9.6471    0.0000 C   0  0
   12.8387   10.0639    0.0000 C   0  0
   12.1110    9.6471    0.0000 C   0  0
   11.3833    9.6471    0.0000 C   0  0
   10.6557   10.0639    0.0000 C   0  0
    9.9280    9.6471    0.0000 C   0  0
    9.2003   10.0639    0.0000 C   0  0
    8.4726    9.6471    0.0000 C   0  0
    7.7450   10.0639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011995

> <Synonyms>
LMGL03011995

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011995

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24677

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.0747    7.3811    0.0000 C   0  0
   21.3551    6.9669    0.0000 C   0  0  1  0  0  0
   20.6358    7.3811    0.0000 C   0  0
   19.9162    6.9669    0.0000 O   0  0
   19.1969    7.3811    0.0000 C   0  0
   19.1969    8.2126    0.0000 O   0  0
   20.9393    6.2475    0.0000 O   0  0
   20.2199    5.8317    0.0000 C   0  0
   20.2199    5.0000    0.0000 O   0  0
   19.5006    6.2475    0.0000 C   0  0
   18.4775    6.9669    0.0000 C   0  0
   22.0747    8.2119    0.0000 O   0  0
   22.6620    8.7994    0.0000 C   0  0
   22.6620    9.6301    0.0000 C   0  0
   23.3815    8.3839    0.0000 O   0  0
   18.7756    5.8317    0.0000 C   0  0
   18.0506    6.2475    0.0000 C   0  0
   17.3256    5.8317    0.0000 C   0  0
   16.6005    6.2475    0.0000 C   0  0
   15.8755    5.8317    0.0000 C   0  0
   15.1505    6.2475    0.0000 C   0  0
   14.4254    5.8317    0.0000 C   0  0
   13.7004    6.2475    0.0000 C   0  0
   12.9754    5.8317    0.0000 C   0  0
   12.2503    6.2475    0.0000 C   0  0
   11.5253    5.8317    0.0000 C   0  0
   10.8003    5.8317    0.0000 C   0  0
   10.0752    6.2475    0.0000 C   0  0
    9.3502    5.8317    0.0000 C   0  0
    8.6252    5.8317    0.0000 C   0  0
    7.9001    6.2475    0.0000 C   0  0
    7.1751    5.8317    0.0000 C   0  0
    6.4501    6.2475    0.0000 C   0  0
    5.7250    5.8317    0.0000 C   0  0
    5.0000    6.2475    0.0000 C   0  0
   17.7525    7.3811    0.0000 C   0  0
   17.0275    6.9669    0.0000 C   0  0
   16.3025    7.3811    0.0000 C   0  0
   15.5774    6.9669    0.0000 C   0  0
   14.8524    7.3811    0.0000 C   0  0
   14.1274    6.9669    0.0000 C   0  0
   13.4023    7.3811    0.0000 C   0  0
   12.6773    7.3811    0.0000 C   0  0
   11.9523    6.9669    0.0000 C   0  0
   11.2272    7.3811    0.0000 C   0  0
   10.5022    7.3811    0.0000 C   0  0
    9.7772    6.9669    0.0000 C   0  0
    9.0521    7.3811    0.0000 C   0  0
    8.3271    6.9669    0.0000 C   0  0
    7.6021    7.3811    0.0000 C   0  0
   21.9376   10.0455    0.0000 C   0  0
   21.2126    9.6302    0.0000 C   0  0
   20.4875   10.0455    0.0000 C   0  0
   19.7625    9.6302    0.0000 C   0  0
   19.0375   10.0455    0.0000 C   0  0
   18.3124    9.6302    0.0000 C   0  0
   17.5874   10.0455    0.0000 C   0  0
   16.8624    9.6302    0.0000 C   0  0
   16.1373   10.0455    0.0000 C   0  0
   15.4123    9.6302    0.0000 C   0  0
   14.6873   10.0455    0.0000 C   0  0
   13.9622   10.0455    0.0000 C   0  0
   13.2372    9.6302    0.0000 C   0  0
   12.5122   10.0455    0.0000 C   0  0
   11.7871   10.0455    0.0000 C   0  0
   11.0621    9.6302    0.0000 C   0  0
   10.3371   10.0455    0.0000 C   0  0
    9.6120    9.6302    0.0000 C   0  0
    8.8870   10.0455    0.0000 C   0  0
    8.1620    9.6302    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011996

> <Synonyms>
LMGL03011996

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011996

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24678

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0399    7.3763    0.0000 C   0  0
   21.3218    6.9629    0.0000 C   0  0  1  0  0  0
   20.6040    7.3763    0.0000 C   0  0
   19.8858    6.9629    0.0000 O   0  0
   19.1680    7.3763    0.0000 C   0  0
   19.1680    8.2061    0.0000 O   0  0
   20.9069    6.2449    0.0000 O   0  0
   20.1889    5.8300    0.0000 C   0  0
   20.1889    5.0000    0.0000 O   0  0
   19.4711    6.2449    0.0000 C   0  0
   18.4501    6.9629    0.0000 C   0  0
   22.0399    8.2054    0.0000 O   0  0
   22.6261    8.7917    0.0000 C   0  0
   22.6261    9.6207    0.0000 C   0  0
   23.3442    8.3770    0.0000 O   0  0
   18.7476    5.8300    0.0000 C   0  0
   18.0241    6.2449    0.0000 C   0  0
   17.3005    5.8300    0.0000 C   0  0
   16.5770    6.2449    0.0000 C   0  0
   15.8534    5.8300    0.0000 C   0  0
   15.1298    6.2449    0.0000 C   0  0
   14.4063    5.8300    0.0000 C   0  0
   13.6827    6.2449    0.0000 C   0  0
   12.9592    6.2449    0.0000 C   0  0
   12.2356    5.8300    0.0000 C   0  0
   11.5120    6.2449    0.0000 C   0  0
   10.7885    6.2449    0.0000 C   0  0
   10.0649    5.8300    0.0000 C   0  0
    9.3414    6.2449    0.0000 C   0  0
    8.6178    6.2449    0.0000 C   0  0
    7.8942    5.8300    0.0000 C   0  0
    7.1707    6.2449    0.0000 C   0  0
    6.4471    5.8300    0.0000 C   0  0
    5.7236    6.2449    0.0000 C   0  0
    5.0000    5.8300    0.0000 C   0  0
   17.7266    7.3763    0.0000 C   0  0
   17.0031    6.9629    0.0000 C   0  0
   16.2795    7.3763    0.0000 C   0  0
   15.5559    6.9629    0.0000 C   0  0
   14.8324    7.3763    0.0000 C   0  0
   14.1088    6.9629    0.0000 C   0  0
   13.3853    7.3763    0.0000 C   0  0
   12.6617    6.9629    0.0000 C   0  0
   11.9381    7.3763    0.0000 C   0  0
   11.2146    6.9629    0.0000 C   0  0
   10.4910    7.3763    0.0000 C   0  0
    9.7675    6.9629    0.0000 C   0  0
    9.0439    7.3763    0.0000 C   0  0
    8.3203    6.9629    0.0000 C   0  0
    7.5968    7.3763    0.0000 C   0  0
    6.8732    6.9629    0.0000 C   0  0
   21.9032   10.0353    0.0000 C   0  0
   21.1796    9.6208    0.0000 C   0  0
   20.4561   10.0353    0.0000 C   0  0
   19.7325    9.6208    0.0000 C   0  0
   19.0089   10.0353    0.0000 C   0  0
   18.2854    9.6208    0.0000 C   0  0
   17.5618   10.0353    0.0000 C   0  0
   16.8382    9.6208    0.0000 C   0  0
   16.1147   10.0353    0.0000 C   0  0
   15.3911    9.6208    0.0000 C   0  0
   14.6676   10.0353    0.0000 C   0  0
   13.9440   10.0353    0.0000 C   0  0
   13.2204    9.6208    0.0000 C   0  0
   12.4969   10.0353    0.0000 C   0  0
   11.7733   10.0353    0.0000 C   0  0
   11.0498    9.6208    0.0000 C   0  0
   10.3262   10.0353    0.0000 C   0  0
    9.6026    9.6208    0.0000 C   0  0
    8.8791   10.0353    0.0000 C   0  0
    8.1555    9.6208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011997

> <Synonyms>
LMGL03011997

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011997

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24679

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0076    7.3718    0.0000 C   0  0
   21.2909    6.9591    0.0000 C   0  0  1  0  0  0
   20.5744    7.3718    0.0000 C   0  0
   19.8576    6.9591    0.0000 O   0  0
   19.1411    7.3718    0.0000 C   0  0
   19.1411    8.2000    0.0000 O   0  0
   20.8767    6.2426    0.0000 O   0  0
   20.1601    5.8284    0.0000 C   0  0
   20.1601    5.0000    0.0000 O   0  0
   19.4437    6.2426    0.0000 C   0  0
   18.4246    6.9591    0.0000 C   0  0
   22.0076    8.1993    0.0000 O   0  0
   22.5927    8.7845    0.0000 C   0  0
   22.5927    9.6120    0.0000 C   0  0
   23.3094    8.3706    0.0000 O   0  0
   18.7216    5.8284    0.0000 C   0  0
   17.9994    6.2426    0.0000 C   0  0
   17.2772    5.8284    0.0000 C   0  0
   16.5550    6.2426    0.0000 C   0  0
   15.8328    5.8284    0.0000 C   0  0
   15.1106    6.2426    0.0000 C   0  0
   14.3884    5.8284    0.0000 C   0  0
   13.6663    6.2426    0.0000 C   0  0
   12.9441    5.8284    0.0000 C   0  0
   12.2219    6.2426    0.0000 C   0  0
   11.4997    5.8284    0.0000 C   0  0
   10.7775    5.8284    0.0000 C   0  0
   10.0553    6.2426    0.0000 C   0  0
    9.3331    5.8284    0.0000 C   0  0
    8.6109    6.2426    0.0000 C   0  0
    7.8888    5.8284    0.0000 C   0  0
    7.1666    6.2426    0.0000 C   0  0
    6.4444    5.8284    0.0000 C   0  0
    5.7222    6.2426    0.0000 C   0  0
    5.0000    5.8284    0.0000 C   0  0
   17.7025    7.3718    0.0000 C   0  0
   16.9803    6.9591    0.0000 C   0  0
   16.2581    7.3718    0.0000 C   0  0
   15.5359    6.9591    0.0000 C   0  0
   14.8137    7.3718    0.0000 C   0  0
   14.0915    6.9591    0.0000 C   0  0
   13.3694    7.3718    0.0000 C   0  0
   12.6472    7.3718    0.0000 C   0  0
   11.9250    6.9591    0.0000 C   0  0
   11.2028    7.3718    0.0000 C   0  0
   10.4806    6.9591    0.0000 C   0  0
    9.7584    7.3718    0.0000 C   0  0
    9.0362    6.9591    0.0000 C   0  0
    8.3140    7.3718    0.0000 C   0  0
    7.5919    6.9591    0.0000 C   0  0
    6.8697    7.3718    0.0000 C   0  0
   21.8711   10.0257    0.0000 C   0  0
   21.1489    9.6121    0.0000 C   0  0
   20.4267   10.0257    0.0000 C   0  0
   19.7046    9.6121    0.0000 C   0  0
   18.9824   10.0257    0.0000 C   0  0
   18.2602    9.6121    0.0000 C   0  0
   17.5380   10.0257    0.0000 C   0  0
   16.8158    9.6121    0.0000 C   0  0
   16.0936   10.0257    0.0000 C   0  0
   15.3714    9.6121    0.0000 C   0  0
   14.6492   10.0257    0.0000 C   0  0
   13.9270   10.0257    0.0000 C   0  0
   13.2049    9.6121    0.0000 C   0  0
   12.4827   10.0257    0.0000 C   0  0
   11.7605   10.0257    0.0000 C   0  0
   11.0383    9.6121    0.0000 C   0  0
   10.3161   10.0257    0.0000 C   0  0
    9.5939    9.6121    0.0000 C   0  0
    8.8717   10.0257    0.0000 C   0  0
    8.1495    9.6121    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011998

> <Synonyms>
LMGL03011998

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011998

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
24680

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0074    7.3718    0.0000 C   0  0
   21.2907    6.9591    0.0000 C   0  0  1  0  0  0
   20.5742    7.3718    0.0000 C   0  0
   19.8574    6.9591    0.0000 O   0  0
   19.1410    7.3718    0.0000 C   0  0
   19.1410    8.2000    0.0000 O   0  0
   20.8765    6.2425    0.0000 O   0  0
   20.1599    5.8284    0.0000 C   0  0
   20.1599    5.0000    0.0000 O   0  0
   19.4435    6.2425    0.0000 C   0  0
   18.4244    6.9591    0.0000 C   0  0
   22.0074    8.1993    0.0000 O   0  0
   22.5925    8.7844    0.0000 C   0  0
   22.5925    9.6119    0.0000 C   0  0
   23.3091    8.3706    0.0000 O   0  0
   18.7214    5.8284    0.0000 C   0  0
   17.9992    6.2425    0.0000 C   0  0
   17.2770    5.8284    0.0000 C   0  0
   16.5549    6.2425    0.0000 C   0  0
   15.8327    5.8284    0.0000 C   0  0
   15.1105    6.2425    0.0000 C   0  0
   14.3883    5.8284    0.0000 C   0  0
   13.6661    6.2425    0.0000 C   0  0
   12.9440    5.8284    0.0000 C   0  0
   12.2218    6.2425    0.0000 C   0  0
   11.4996    5.8284    0.0000 C   0  0
   10.7774    6.2425    0.0000 C   0  0
   10.0553    5.8284    0.0000 C   0  0
    9.3331    6.2425    0.0000 C   0  0
    8.6109    5.8284    0.0000 C   0  0
    7.8887    6.2425    0.0000 C   0  0
    7.1665    5.8284    0.0000 C   0  0
    6.4444    6.2425    0.0000 C   0  0
    5.7222    5.8284    0.0000 C   0  0
    5.0000    6.2425    0.0000 C   0  0
   17.7023    7.3718    0.0000 C   0  0
   16.9801    6.9591    0.0000 C   0  0
   16.2580    7.3718    0.0000 C   0  0
   15.5358    6.9591    0.0000 C   0  0
   14.8136    7.3718    0.0000 C   0  0
   14.0914    6.9591    0.0000 C   0  0
   13.3693    7.3718    0.0000 C   0  0
   12.6471    7.3718    0.0000 C   0  0
   11.9249    6.9591    0.0000 C   0  0
   11.2027    7.3718    0.0000 C   0  0
   10.4805    7.3718    0.0000 C   0  0
    9.7584    6.9591    0.0000 C   0  0
    9.0362    7.3718    0.0000 C   0  0
    8.3140    6.9591    0.0000 C   0  0
    7.5918    7.3718    0.0000 C   0  0
    6.8696    6.9591    0.0000 C   0  0
   21.8709   10.0257    0.0000 C   0  0
   21.1487    9.6120    0.0000 C   0  0
   20.4265   10.0257    0.0000 C   0  0
   19.7044    9.6120    0.0000 C   0  0
   18.9822   10.0257    0.0000 C   0  0
   18.2600    9.6120    0.0000 C   0  0
   17.5378   10.0257    0.0000 C   0  0
   16.8157    9.6120    0.0000 C   0  0
   16.0935   10.0257    0.0000 C   0  0
   15.3713    9.6120    0.0000 C   0  0
   14.6491   10.0257    0.0000 C   0  0
   13.9269   10.0257    0.0000 C   0  0
   13.2048    9.6120    0.0000 C   0  0
   12.4826   10.0257    0.0000 C   0  0
   11.7604   10.0257    0.0000 C   0  0
   11.0382    9.6120    0.0000 C   0  0
   10.3160   10.0257    0.0000 C   0  0
    9.5939    9.6120    0.0000 C   0  0
    8.8717   10.0257    0.0000 C   0  0
    8.1495    9.6120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03011999

> <Synonyms>
LMGL03011999

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03011999

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24681

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3183    7.3766    0.0000 C   0  0
   20.6001    6.9631    0.0000 C   0  0  1  0  0  0
   19.8822    7.3766    0.0000 C   0  0
   19.1640    6.9631    0.0000 O   0  0
   18.4460    7.3766    0.0000 C   0  0
   18.4460    8.2065    0.0000 O   0  0
   20.1851    6.2451    0.0000 O   0  0
   19.4671    5.8301    0.0000 C   0  0
   19.4671    5.0000    0.0000 O   0  0
   18.7492    6.2451    0.0000 C   0  0
   17.7280    6.9631    0.0000 C   0  0
   21.3183    8.2058    0.0000 O   0  0
   21.9046    8.7921    0.0000 C   0  0
   21.9046    9.6213    0.0000 C   0  0
   22.6227    8.3774    0.0000 O   0  0
   18.0256    5.8301    0.0000 C   0  0
   17.3020    6.2451    0.0000 C   0  0
   16.5783    5.8301    0.0000 C   0  0
   15.8547    6.2451    0.0000 C   0  0
   15.1310    5.8301    0.0000 C   0  0
   14.4074    6.2451    0.0000 C   0  0
   13.6838    5.8301    0.0000 C   0  0
   12.9601    6.2451    0.0000 C   0  0
   12.2365    5.8301    0.0000 C   0  0
   11.5128    6.2451    0.0000 C   0  0
   10.7892    5.8301    0.0000 C   0  0
   10.0655    6.2451    0.0000 C   0  0
    9.3419    5.8301    0.0000 C   0  0
    8.6182    6.2451    0.0000 C   0  0
    7.8946    5.8301    0.0000 C   0  0
    7.1709    6.2451    0.0000 C   0  0
    6.4473    5.8301    0.0000 C   0  0
    5.7236    6.2451    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   17.0045    7.3766    0.0000 C   0  0
   16.2808    6.9631    0.0000 C   0  0
   15.5572    7.3766    0.0000 C   0  0
   14.8335    6.9631    0.0000 C   0  0
   14.1099    7.3766    0.0000 C   0  0
   13.3863    6.9631    0.0000 C   0  0
   12.6626    7.3766    0.0000 C   0  0
   11.9390    7.3766    0.0000 C   0  0
   11.2153    6.9631    0.0000 C   0  0
   10.4917    7.3766    0.0000 C   0  0
    9.7680    7.3766    0.0000 C   0  0
    9.0444    6.9631    0.0000 C   0  0
    8.3207    7.3766    0.0000 C   0  0
    7.5971    7.3766    0.0000 C   0  0
    6.8734    6.9631    0.0000 C   0  0
    6.1498    7.3766    0.0000 C   0  0
   21.1815   10.0359    0.0000 C   0  0
   20.4579    9.6214    0.0000 C   0  0
   19.7342   10.0359    0.0000 C   0  0
   19.0106    9.6214    0.0000 C   0  0
   18.2869   10.0359    0.0000 C   0  0
   17.5633    9.6214    0.0000 C   0  0
   16.8397   10.0359    0.0000 C   0  0
   16.1160    9.6214    0.0000 C   0  0
   15.3924   10.0359    0.0000 C   0  0
   14.6687    9.6214    0.0000 C   0  0
   13.9451   10.0359    0.0000 C   0  0
   13.2214   10.0359    0.0000 C   0  0
   12.4978    9.6214    0.0000 C   0  0
   11.7741   10.0359    0.0000 C   0  0
   11.0505   10.0359    0.0000 C   0  0
   10.3268    9.6214    0.0000 C   0  0
    9.6032   10.0359    0.0000 C   0  0
    8.8795    9.6214    0.0000 C   0  0
    8.1559   10.0359    0.0000 C   0  0
    7.4323    9.6214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012000

> <Synonyms>
LMGL03012000

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012000

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24682

> <Molecular_Formula>
C64H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9541    7.3858    0.0000 C   0  0
   20.2331    6.9707    0.0000 C   0  0  1  0  0  0
   19.5124    7.3858    0.0000 C   0  0
   18.7913    6.9707    0.0000 O   0  0
   18.0706    7.3858    0.0000 C   0  0
   18.0706    8.2189    0.0000 O   0  0
   19.8165    6.2499    0.0000 O   0  0
   19.0956    5.8333    0.0000 C   0  0
   19.0956    5.0000    0.0000 O   0  0
   18.3749    6.2499    0.0000 C   0  0
   17.3498    6.9707    0.0000 C   0  0
   20.9541    8.2182    0.0000 O   0  0
   21.5426    8.8069    0.0000 C   0  0
   21.5426    9.6393    0.0000 C   0  0
   22.2635    8.3906    0.0000 O   0  0
   17.6486    5.8333    0.0000 C   0  0
   16.9221    6.2499    0.0000 C   0  0
   16.1956    5.8333    0.0000 C   0  0
   15.4692    5.8333    0.0000 C   0  0
   14.7427    6.2499    0.0000 C   0  0
   14.0162    5.8333    0.0000 C   0  0
   13.2898    5.8333    0.0000 C   0  0
   12.5633    6.2499    0.0000 C   0  0
   11.8368    5.8333    0.0000 C   0  0
   11.1104    5.8333    0.0000 C   0  0
   10.3839    6.2499    0.0000 C   0  0
    9.6574    5.8333    0.0000 C   0  0
    8.9310    5.8333    0.0000 C   0  0
    8.2045    6.2499    0.0000 C   0  0
    7.4781    5.8333    0.0000 C   0  0
    6.7516    5.8333    0.0000 C   0  0
    6.0251    6.2499    0.0000 C   0  0
    5.2987    5.8333    0.0000 C   0  0
   16.6234    7.3858    0.0000 C   0  0
   15.8970    6.9707    0.0000 C   0  0
   15.1705    7.3858    0.0000 C   0  0
   14.4440    6.9707    0.0000 C   0  0
   13.7176    7.3858    0.0000 C   0  0
   12.9911    6.9707    0.0000 C   0  0
   12.2647    7.3858    0.0000 C   0  0
   11.5382    6.9707    0.0000 C   0  0
   10.8117    7.3858    0.0000 C   0  0
   10.0853    6.9707    0.0000 C   0  0
    9.3588    7.3858    0.0000 C   0  0
    8.6323    6.9707    0.0000 C   0  0
    7.9059    7.3858    0.0000 C   0  0
    7.1794    6.9707    0.0000 C   0  0
    6.4529    7.3858    0.0000 C   0  0
    5.7265    6.9707    0.0000 C   0  0
    5.0000    7.3858    0.0000 C   0  0
   20.8168   10.0555    0.0000 C   0  0
   20.0903    9.6394    0.0000 C   0  0
   19.3638   10.0555    0.0000 C   0  0
   18.6374    9.6394    0.0000 C   0  0
   17.9109   10.0555    0.0000 C   0  0
   17.1844    9.6394    0.0000 C   0  0
   16.4580   10.0555    0.0000 C   0  0
   15.7315    9.6394    0.0000 C   0  0
   15.0050   10.0555    0.0000 C   0  0
   14.2786    9.6394    0.0000 C   0  0
   13.5521   10.0555    0.0000 C   0  0
   12.8256   10.0555    0.0000 C   0  0
   12.0992    9.6394    0.0000 C   0  0
   11.3727   10.0555    0.0000 C   0  0
   10.6462   10.0555    0.0000 C   0  0
    9.9198    9.6394    0.0000 C   0  0
    9.1933   10.0555    0.0000 C   0  0
    8.4669    9.6394    0.0000 C   0  0
    7.7404   10.0555    0.0000 C   0  0
    7.0139    9.6394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012001

> <Synonyms>
LMGL03012001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24683

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6457    7.3808    0.0000 C   0  0
   20.9262    6.9666    0.0000 C   0  0  1  0  0  0
   20.2070    7.3808    0.0000 C   0  0
   19.4875    6.9666    0.0000 O   0  0
   18.7683    7.3808    0.0000 C   0  0
   18.7683    8.2122    0.0000 O   0  0
   20.5104    6.2473    0.0000 O   0  0
   19.7911    5.8316    0.0000 C   0  0
   19.7911    5.0000    0.0000 O   0  0
   19.0719    6.2473    0.0000 C   0  0
   18.0489    6.9666    0.0000 C   0  0
   21.6457    8.2115    0.0000 O   0  0
   22.2330    8.7989    0.0000 C   0  0
   22.2330    9.6296    0.0000 C   0  0
   22.9524    8.3835    0.0000 O   0  0
   18.3471    5.8316    0.0000 C   0  0
   17.6221    6.2473    0.0000 C   0  0
   16.8972    5.8316    0.0000 C   0  0
   16.1722    5.8316    0.0000 C   0  0
   15.4473    6.2473    0.0000 C   0  0
   14.7223    5.8316    0.0000 C   0  0
   13.9974    5.8316    0.0000 C   0  0
   13.2724    6.2473    0.0000 C   0  0
   12.5475    5.8316    0.0000 C   0  0
   11.8226    5.8316    0.0000 C   0  0
   11.0976    6.2473    0.0000 C   0  0
   10.3727    5.8316    0.0000 C   0  0
    9.6477    5.8316    0.0000 C   0  0
    8.9228    6.2473    0.0000 C   0  0
    8.1978    5.8316    0.0000 C   0  0
    7.4729    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3241    7.3808    0.0000 C   0  0
   16.5991    6.9666    0.0000 C   0  0
   15.8742    7.3808    0.0000 C   0  0
   15.1493    6.9666    0.0000 C   0  0
   14.4243    7.3808    0.0000 C   0  0
   13.6994    6.9666    0.0000 C   0  0
   12.9744    7.3808    0.0000 C   0  0
   12.2495    6.9666    0.0000 C   0  0
   11.5245    7.3808    0.0000 C   0  0
   10.7996    6.9666    0.0000 C   0  0
   10.0746    7.3808    0.0000 C   0  0
    9.3497    6.9666    0.0000 C   0  0
    8.6247    7.3808    0.0000 C   0  0
    7.8998    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5086   10.0449    0.0000 C   0  0
   20.7837    9.6297    0.0000 C   0  0
   20.0588   10.0449    0.0000 C   0  0
   19.3338    9.6297    0.0000 C   0  0
   18.6089   10.0449    0.0000 C   0  0
   17.8839    9.6297    0.0000 C   0  0
   17.1590   10.0449    0.0000 C   0  0
   16.4340    9.6297    0.0000 C   0  0
   15.7091   10.0449    0.0000 C   0  0
   14.9841    9.6297    0.0000 C   0  0
   14.2592   10.0449    0.0000 C   0  0
   13.5342   10.0449    0.0000 C   0  0
   12.8093    9.6297    0.0000 C   0  0
   12.0843   10.0449    0.0000 C   0  0
   11.3594   10.0449    0.0000 C   0  0
   10.6344    9.6297    0.0000 C   0  0
    9.9095   10.0449    0.0000 C   0  0
    9.1846    9.6297    0.0000 C   0  0
    8.4596   10.0449    0.0000 C   0  0
    7.7347    9.6297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012002

> <Synonyms>
LMGL03012002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24684

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6455    7.3808    0.0000 C   0  0
   20.9260    6.9666    0.0000 C   0  0  1  0  0  0
   20.2068    7.3808    0.0000 C   0  0
   19.4873    6.9666    0.0000 O   0  0
   18.7681    7.3808    0.0000 C   0  0
   18.7681    8.2122    0.0000 O   0  0
   20.5102    6.2473    0.0000 O   0  0
   19.7909    5.8316    0.0000 C   0  0
   19.7909    5.0000    0.0000 O   0  0
   19.0717    6.2473    0.0000 C   0  0
   18.0488    6.9666    0.0000 C   0  0
   21.6455    8.2115    0.0000 O   0  0
   22.2328    8.7989    0.0000 C   0  0
   22.2328    9.6295    0.0000 C   0  0
   22.9522    8.3834    0.0000 O   0  0
   18.3469    5.8316    0.0000 C   0  0
   17.6220    6.2473    0.0000 C   0  0
   16.8970    5.8316    0.0000 C   0  0
   16.1721    6.2473    0.0000 C   0  0
   15.4472    5.8316    0.0000 C   0  0
   14.7222    6.2473    0.0000 C   0  0
   13.9973    6.2473    0.0000 C   0  0
   13.2723    5.8316    0.0000 C   0  0
   12.5474    6.2473    0.0000 C   0  0
   11.8225    6.2473    0.0000 C   0  0
   11.0975    5.8316    0.0000 C   0  0
   10.3726    6.2473    0.0000 C   0  0
    9.6477    6.2473    0.0000 C   0  0
    8.9227    5.8316    0.0000 C   0  0
    8.1978    6.2473    0.0000 C   0  0
    7.4728    5.8316    0.0000 C   0  0
    6.7479    6.2473    0.0000 C   0  0
    6.0230    5.8316    0.0000 C   0  0
   17.3239    7.3808    0.0000 C   0  0
   16.5990    6.9666    0.0000 C   0  0
   15.8741    7.3808    0.0000 C   0  0
   15.1491    6.9666    0.0000 C   0  0
   14.4242    7.3808    0.0000 C   0  0
   13.6993    6.9666    0.0000 C   0  0
   12.9743    7.3808    0.0000 C   0  0
   12.2494    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7995    7.3808    0.0000 C   0  0
   10.0746    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6247    6.9666    0.0000 C   0  0
    7.8998    7.3808    0.0000 C   0  0
    7.1748    6.9666    0.0000 C   0  0
    6.4499    7.3808    0.0000 C   0  0
    5.7249    6.9666    0.0000 C   0  0
    5.0000    7.3808    0.0000 C   0  0
   21.5084   10.0449    0.0000 C   0  0
   20.7835    9.6296    0.0000 C   0  0
   20.0586   10.0449    0.0000 C   0  0
   19.3336    9.6296    0.0000 C   0  0
   18.6087   10.0449    0.0000 C   0  0
   17.8838    9.6296    0.0000 C   0  0
   17.1588   10.0449    0.0000 C   0  0
   16.4339    9.6296    0.0000 C   0  0
   15.7089   10.0449    0.0000 C   0  0
   14.9840    9.6296    0.0000 C   0  0
   14.2591   10.0449    0.0000 C   0  0
   13.5341   10.0449    0.0000 C   0  0
   12.8092    9.6296    0.0000 C   0  0
   12.0843   10.0449    0.0000 C   0  0
   11.3593   10.0449    0.0000 C   0  0
   10.6344    9.6296    0.0000 C   0  0
    9.9094   10.0449    0.0000 C   0  0
    9.1845    9.6296    0.0000 C   0  0
    8.4596   10.0449    0.0000 C   0  0
    7.7346    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012003

> <Synonyms>
LMGL03012003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012003

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24685

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6453    7.3808    0.0000 C   0  0
   20.9258    6.9666    0.0000 C   0  0  1  0  0  0
   20.2066    7.3808    0.0000 C   0  0
   19.4871    6.9666    0.0000 O   0  0
   18.7679    7.3808    0.0000 C   0  0
   18.7679    8.2121    0.0000 O   0  0
   20.5100    6.2473    0.0000 O   0  0
   19.7908    5.8316    0.0000 C   0  0
   19.7908    5.0000    0.0000 O   0  0
   19.0716    6.2473    0.0000 C   0  0
   18.0486    6.9666    0.0000 C   0  0
   21.6453    8.2114    0.0000 O   0  0
   22.2326    8.7988    0.0000 C   0  0
   22.2326    9.6295    0.0000 C   0  0
   22.9519    8.3834    0.0000 O   0  0
   18.3467    5.8316    0.0000 C   0  0
   17.6218    6.2473    0.0000 C   0  0
   16.8969    5.8316    0.0000 C   0  0
   16.1719    6.2473    0.0000 C   0  0
   15.4470    5.8316    0.0000 C   0  0
   14.7221    6.2473    0.0000 C   0  0
   13.9972    5.8316    0.0000 C   0  0
   13.2722    6.2473    0.0000 C   0  0
   12.5473    5.8316    0.0000 C   0  0
   11.8224    5.8316    0.0000 C   0  0
   11.0975    6.2473    0.0000 C   0  0
   10.3725    5.8316    0.0000 C   0  0
    9.6476    5.8316    0.0000 C   0  0
    8.9227    6.2473    0.0000 C   0  0
    8.1977    5.8316    0.0000 C   0  0
    7.4728    6.2473    0.0000 C   0  0
    6.7479    5.8316    0.0000 C   0  0
    6.0230    6.2473    0.0000 C   0  0
   17.3238    7.3808    0.0000 C   0  0
   16.5989    6.9666    0.0000 C   0  0
   15.8739    7.3808    0.0000 C   0  0
   15.1490    6.9666    0.0000 C   0  0
   14.4241    7.3808    0.0000 C   0  0
   13.6991    6.9666    0.0000 C   0  0
   12.9742    7.3808    0.0000 C   0  0
   12.2493    6.9666    0.0000 C   0  0
   11.5244    7.3808    0.0000 C   0  0
   10.7994    7.3808    0.0000 C   0  0
   10.0745    6.9666    0.0000 C   0  0
    9.3496    7.3808    0.0000 C   0  0
    8.6246    7.3808    0.0000 C   0  0
    7.8997    6.9666    0.0000 C   0  0
    7.1748    7.3808    0.0000 C   0  0
    6.4499    6.9666    0.0000 C   0  0
    5.7249    7.3808    0.0000 C   0  0
    5.0000    6.9666    0.0000 C   0  0
   21.5082   10.0448    0.0000 C   0  0
   20.7833    9.6296    0.0000 C   0  0
   20.0584   10.0448    0.0000 C   0  0
   19.3334    9.6296    0.0000 C   0  0
   18.6085   10.0448    0.0000 C   0  0
   17.8836    9.6296    0.0000 C   0  0
   17.1587   10.0448    0.0000 C   0  0
   16.4337    9.6296    0.0000 C   0  0
   15.7088   10.0448    0.0000 C   0  0
   14.9839    9.6296    0.0000 C   0  0
   14.2589   10.0448    0.0000 C   0  0
   13.5340   10.0448    0.0000 C   0  0
   12.8091    9.6296    0.0000 C   0  0
   12.0842   10.0448    0.0000 C   0  0
   11.3592   10.0448    0.0000 C   0  0
   10.6343    9.6296    0.0000 C   0  0
    9.9094   10.0448    0.0000 C   0  0
    9.1844    9.6296    0.0000 C   0  0
    8.4595   10.0448    0.0000 C   0  0
    7.7346    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012004

> <Synonyms>
LMGL03012004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012004

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24686

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1407    7.3903    0.0000 C   0  0
   21.4183    6.9745    0.0000 C   0  0  1  0  0  0
   20.6962    7.3903    0.0000 C   0  0
   19.9739    6.9745    0.0000 O   0  0
   19.2518    7.3903    0.0000 C   0  0
   19.2518    8.2250    0.0000 O   0  0
   21.0009    6.2523    0.0000 O   0  0
   20.2787    5.8349    0.0000 C   0  0
   20.2787    5.0000    0.0000 O   0  0
   19.5567    6.2523    0.0000 C   0  0
   18.5296    6.9745    0.0000 C   0  0
   22.1407    8.2243    0.0000 O   0  0
   22.7303    8.8141    0.0000 C   0  0
   22.7303    9.6481    0.0000 C   0  0
   23.4526    8.3970    0.0000 O   0  0
   18.8289    5.8349    0.0000 C   0  0
   18.1011    6.2523    0.0000 C   0  0
   17.3733    5.8349    0.0000 C   0  0
   16.6454    6.2523    0.0000 C   0  0
   15.9176    5.8349    0.0000 C   0  0
   15.1897    5.8349    0.0000 C   0  0
   14.4619    6.2523    0.0000 C   0  0
   13.7341    5.8349    0.0000 C   0  0
   13.0062    5.8349    0.0000 C   0  0
   12.2784    6.2523    0.0000 C   0  0
   11.5505    5.8349    0.0000 C   0  0
   10.8227    5.8349    0.0000 C   0  0
   10.0949    6.2523    0.0000 C   0  0
    9.3670    5.8349    0.0000 C   0  0
    8.6392    5.8349    0.0000 C   0  0
    7.9114    6.2523    0.0000 C   0  0
    7.1835    5.8349    0.0000 C   0  0
    6.4557    6.2523    0.0000 C   0  0
    5.7278    5.8349    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
   17.8019    7.3903    0.0000 C   0  0
   17.0740    6.9745    0.0000 C   0  0
   16.3462    7.3903    0.0000 C   0  0
   15.6184    6.9745    0.0000 C   0  0
   14.8905    7.3903    0.0000 C   0  0
   14.1627    6.9745    0.0000 C   0  0
   13.4348    7.3903    0.0000 C   0  0
   12.7070    6.9745    0.0000 C   0  0
   11.9792    7.3903    0.0000 C   0  0
   11.2513    6.9745    0.0000 C   0  0
   10.5235    7.3903    0.0000 C   0  0
    9.7956    6.9745    0.0000 C   0  0
    9.0678    7.3903    0.0000 C   0  0
    8.3400    6.9745    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
   22.0031   10.0650    0.0000 C   0  0
   21.2753    9.6482    0.0000 C   0  0
   20.5474   10.0650    0.0000 C   0  0
   19.8196    9.6482    0.0000 C   0  0
   19.0918   10.0650    0.0000 C   0  0
   18.3639   10.0650    0.0000 C   0  0
   17.6361    9.6482    0.0000 C   0  0
   16.9082   10.0650    0.0000 C   0  0
   16.1804   10.0650    0.0000 C   0  0
   15.4526    9.6482    0.0000 C   0  0
   14.7247   10.0650    0.0000 C   0  0
   13.9969   10.0650    0.0000 C   0  0
   13.2691    9.6482    0.0000 C   0  0
   12.5412   10.0650    0.0000 C   0  0
   11.8134   10.0650    0.0000 C   0  0
   11.0855    9.6482    0.0000 C   0  0
   10.3577   10.0650    0.0000 C   0  0
    9.6299    9.6482    0.0000 C   0  0
    8.9020   10.0650    0.0000 C   0  0
    8.1742    9.6482    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012005

> <Synonyms>
LMGL03012005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24687

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1075    7.3857    0.0000 C   0  0
   21.3866    6.9706    0.0000 C   0  0  1  0  0  0
   20.6659    7.3857    0.0000 C   0  0
   19.9449    6.9706    0.0000 O   0  0
   19.2242    7.3857    0.0000 C   0  0
   19.2242    8.2188    0.0000 O   0  0
   20.9700    6.2499    0.0000 O   0  0
   20.2492    5.8333    0.0000 C   0  0
   20.2492    5.0000    0.0000 O   0  0
   19.5285    6.2499    0.0000 C   0  0
   18.5034    6.9706    0.0000 C   0  0
   22.1075    8.2181    0.0000 O   0  0
   22.6960    8.8067    0.0000 C   0  0
   22.6960    9.6391    0.0000 C   0  0
   23.4169    8.3904    0.0000 O   0  0
   18.8022    5.8333    0.0000 C   0  0
   18.0757    6.2499    0.0000 C   0  0
   17.3493    5.8333    0.0000 C   0  0
   16.6229    6.2499    0.0000 C   0  0
   15.8965    5.8333    0.0000 C   0  0
   15.1700    6.2499    0.0000 C   0  0
   14.4436    5.8333    0.0000 C   0  0
   13.7172    6.2499    0.0000 C   0  0
   12.9907    5.8333    0.0000 C   0  0
   12.2643    6.2499    0.0000 C   0  0
   11.5379    5.8333    0.0000 C   0  0
   10.8114    5.8333    0.0000 C   0  0
   10.0850    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6322    5.8333    0.0000 C   0  0
    7.9057    6.2499    0.0000 C   0  0
    7.1793    5.8333    0.0000 C   0  0
    6.4529    6.2499    0.0000 C   0  0
    5.7264    5.8333    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
   17.7771    7.3857    0.0000 C   0  0
   17.0507    6.9706    0.0000 C   0  0
   16.3242    7.3857    0.0000 C   0  0
   15.5978    6.9706    0.0000 C   0  0
   14.8714    7.3857    0.0000 C   0  0
   14.1450    6.9706    0.0000 C   0  0
   13.4185    7.3857    0.0000 C   0  0
   12.6921    7.3857    0.0000 C   0  0
   11.9657    6.9706    0.0000 C   0  0
   11.2392    7.3857    0.0000 C   0  0
   10.5128    6.9706    0.0000 C   0  0
    9.7864    7.3857    0.0000 C   0  0
    9.0599    6.9706    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6071    6.9706    0.0000 C   0  0
   21.9702   10.0552    0.0000 C   0  0
   21.2438    9.6392    0.0000 C   0  0
   20.5174   10.0552    0.0000 C   0  0
   19.7909    9.6392    0.0000 C   0  0
   19.0645   10.0552    0.0000 C   0  0
   18.3381   10.0552    0.0000 C   0  0
   17.6116    9.6392    0.0000 C   0  0
   16.8852   10.0552    0.0000 C   0  0
   16.1588   10.0552    0.0000 C   0  0
   15.4323    9.6392    0.0000 C   0  0
   14.7059   10.0552    0.0000 C   0  0
   13.9795   10.0552    0.0000 C   0  0
   13.2531    9.6392    0.0000 C   0  0
   12.5266   10.0552    0.0000 C   0  0
   11.8002   10.0552    0.0000 C   0  0
   11.0738    9.6392    0.0000 C   0  0
   10.3473   10.0552    0.0000 C   0  0
    9.6209    9.6392    0.0000 C   0  0
    8.8945   10.0552    0.0000 C   0  0
    8.1680    9.6392    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012006

> <Synonyms>
LMGL03012006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012006

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24688

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1733    7.3949    0.0000 C   0  0
   21.4496    6.9782    0.0000 C   0  0  1  0  0  0
   20.7261    7.3949    0.0000 C   0  0
   20.0024    6.9782    0.0000 O   0  0
   19.2789    7.3949    0.0000 C   0  0
   19.2789    8.2312    0.0000 O   0  0
   21.0314    6.2547    0.0000 O   0  0
   20.3078    5.8365    0.0000 C   0  0
   20.3078    5.0000    0.0000 O   0  0
   19.5844    6.2547    0.0000 C   0  0
   18.5554    6.9782    0.0000 C   0  0
   22.1733    8.2305    0.0000 O   0  0
   22.7641    8.8213    0.0000 C   0  0
   22.7641    9.6569    0.0000 C   0  0
   23.4877    8.4034    0.0000 O   0  0
   18.8552    5.8365    0.0000 C   0  0
   18.1260    6.2547    0.0000 C   0  0
   17.3968    5.8365    0.0000 C   0  0
   16.6676    6.2547    0.0000 C   0  0
   15.9384    5.8365    0.0000 C   0  0
   15.2091    6.2547    0.0000 C   0  0
   14.4799    5.8365    0.0000 C   0  0
   13.7507    6.2547    0.0000 C   0  0
   13.0215    6.2547    0.0000 C   0  0
   12.2922    5.8365    0.0000 C   0  0
   11.5630    6.2547    0.0000 C   0  0
   10.8338    6.2547    0.0000 C   0  0
   10.1046    5.8365    0.0000 C   0  0
    9.3753    6.2547    0.0000 C   0  0
    8.6461    6.2547    0.0000 C   0  0
    7.9169    5.8365    0.0000 C   0  0
    7.1877    6.2547    0.0000 C   0  0
    6.4584    5.8365    0.0000 C   0  0
    5.7292    6.2547    0.0000 C   0  0
    5.0000    5.8365    0.0000 C   0  0
   17.8262    7.3949    0.0000 C   0  0
   17.0970    6.9782    0.0000 C   0  0
   16.3678    7.3949    0.0000 C   0  0
   15.6386    6.9782    0.0000 C   0  0
   14.9093    7.3949    0.0000 C   0  0
   14.1801    6.9782    0.0000 C   0  0
   13.4509    7.3949    0.0000 C   0  0
   12.7217    7.3949    0.0000 C   0  0
   11.9924    6.9782    0.0000 C   0  0
   11.2632    7.3949    0.0000 C   0  0
   10.5340    7.3949    0.0000 C   0  0
    9.8048    6.9782    0.0000 C   0  0
    9.0755    7.3949    0.0000 C   0  0
    8.3463    6.9782    0.0000 C   0  0
    7.6171    7.3949    0.0000 C   0  0
   22.0355   10.0747    0.0000 C   0  0
   21.3062    9.6570    0.0000 C   0  0
   20.5770   10.0747    0.0000 C   0  0
   19.8478    9.6570    0.0000 C   0  0
   19.1186   10.0747    0.0000 C   0  0
   18.3894   10.0747    0.0000 C   0  0
   17.6601    9.6570    0.0000 C   0  0
   16.9309   10.0747    0.0000 C   0  0
   16.2017   10.0747    0.0000 C   0  0
   15.4725    9.6570    0.0000 C   0  0
   14.7432   10.0747    0.0000 C   0  0
   14.0140   10.0747    0.0000 C   0  0
   13.2848    9.6570    0.0000 C   0  0
   12.5556   10.0747    0.0000 C   0  0
   11.8263   10.0747    0.0000 C   0  0
   11.0971    9.6570    0.0000 C   0  0
   10.3679   10.0747    0.0000 C   0  0
    9.6387    9.6570    0.0000 C   0  0
    8.9094   10.0747    0.0000 C   0  0
    8.1802    9.6570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012007

> <Synonyms>
LMGL03012007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012007

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24689

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0398    7.3763    0.0000 C   0  0
   21.3217    6.9628    0.0000 C   0  0  1  0  0  0
   20.6038    7.3763    0.0000 C   0  0
   19.8857    6.9628    0.0000 O   0  0
   19.1679    7.3763    0.0000 C   0  0
   19.1679    8.2060    0.0000 O   0  0
   20.9067    6.2449    0.0000 O   0  0
   20.1888    5.8300    0.0000 C   0  0
   20.1888    5.0000    0.0000 O   0  0
   19.4710    6.2449    0.0000 C   0  0
   18.4500    6.9628    0.0000 C   0  0
   22.0398    8.2053    0.0000 O   0  0
   22.6260    8.7916    0.0000 C   0  0
   22.6260    9.6207    0.0000 C   0  0
   23.3440    8.3770    0.0000 O   0  0
   18.7475    5.8300    0.0000 C   0  0
   18.0240    6.2449    0.0000 C   0  0
   17.3004    5.8300    0.0000 C   0  0
   16.5769    6.2449    0.0000 C   0  0
   15.8533    5.8300    0.0000 C   0  0
   15.1298    6.2449    0.0000 C   0  0
   14.4062    5.8300    0.0000 C   0  0
   13.6826    6.2449    0.0000 C   0  0
   12.9591    5.8300    0.0000 C   0  0
   12.2355    6.2449    0.0000 C   0  0
   11.5120    5.8300    0.0000 C   0  0
   10.7884    5.8300    0.0000 C   0  0
   10.0649    6.2449    0.0000 C   0  0
    9.3413    5.8300    0.0000 C   0  0
    8.6178    6.2449    0.0000 C   0  0
    7.8942    5.8300    0.0000 C   0  0
    7.1707    6.2449    0.0000 C   0  0
    6.4471    5.8300    0.0000 C   0  0
    5.7236    6.2449    0.0000 C   0  0
    5.0000    5.8300    0.0000 C   0  0
   17.7265    7.3763    0.0000 C   0  0
   17.0030    6.9628    0.0000 C   0  0
   16.2794    7.3763    0.0000 C   0  0
   15.5559    6.9628    0.0000 C   0  0
   14.8323    7.3763    0.0000 C   0  0
   14.1087    6.9628    0.0000 C   0  0
   13.3852    7.3763    0.0000 C   0  0
   12.6616    6.9628    0.0000 C   0  0
   11.9381    7.3763    0.0000 C   0  0
   11.2145    6.9628    0.0000 C   0  0
   10.4910    7.3763    0.0000 C   0  0
    9.7674    6.9628    0.0000 C   0  0
    9.0439    7.3763    0.0000 C   0  0
    8.3203    6.9628    0.0000 C   0  0
    7.5968    7.3763    0.0000 C   0  0
    6.8732    6.9628    0.0000 C   0  0
   21.9030   10.0352    0.0000 C   0  0
   21.1795    9.6208    0.0000 C   0  0
   20.4559   10.0352    0.0000 C   0  0
   19.7324    9.6208    0.0000 C   0  0
   19.0088   10.0352    0.0000 C   0  0
   18.2853   10.0352    0.0000 C   0  0
   17.5617    9.6208    0.0000 C   0  0
   16.8382   10.0352    0.0000 C   0  0
   16.1146   10.0352    0.0000 C   0  0
   15.3910    9.6208    0.0000 C   0  0
   14.6675   10.0352    0.0000 C   0  0
   13.9439   10.0352    0.0000 C   0  0
   13.2204    9.6208    0.0000 C   0  0
   12.4968   10.0352    0.0000 C   0  0
   11.7733   10.0352    0.0000 C   0  0
   11.0497    9.6208    0.0000 C   0  0
   10.3262   10.0352    0.0000 C   0  0
    9.6026    9.6208    0.0000 C   0  0
    8.8791   10.0352    0.0000 C   0  0
    8.1555    9.6208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012008

> <Synonyms>
LMGL03012008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24690

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0396    7.3762    0.0000 C   0  0
   21.3215    6.9628    0.0000 C   0  0  1  0  0  0
   20.6036    7.3762    0.0000 C   0  0
   19.8855    6.9628    0.0000 O   0  0
   19.1677    7.3762    0.0000 C   0  0
   19.1677    8.2060    0.0000 O   0  0
   20.9065    6.2449    0.0000 O   0  0
   20.1886    5.8300    0.0000 C   0  0
   20.1886    5.0000    0.0000 O   0  0
   19.4708    6.2449    0.0000 C   0  0
   18.4498    6.9628    0.0000 C   0  0
   22.0396    8.2053    0.0000 O   0  0
   22.6258    8.7916    0.0000 C   0  0
   22.6258    9.6206    0.0000 C   0  0
   23.3438    8.3769    0.0000 O   0  0
   18.7474    5.8300    0.0000 C   0  0
   18.0238    6.2449    0.0000 C   0  0
   17.3003    5.8300    0.0000 C   0  0
   16.5767    6.2449    0.0000 C   0  0
   15.8532    5.8300    0.0000 C   0  0
   15.1296    6.2449    0.0000 C   0  0
   14.4061    5.8300    0.0000 C   0  0
   13.6825    6.2449    0.0000 C   0  0
   12.9590    5.8300    0.0000 C   0  0
   12.2354    6.2449    0.0000 C   0  0
   11.5119    5.8300    0.0000 C   0  0
   10.7884    6.2449    0.0000 C   0  0
   10.0648    5.8300    0.0000 C   0  0
    9.3413    6.2449    0.0000 C   0  0
    8.6177    5.8300    0.0000 C   0  0
    7.8942    6.2449    0.0000 C   0  0
    7.1706    5.8300    0.0000 C   0  0
    6.4471    6.2449    0.0000 C   0  0
    5.7235    5.8300    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
   17.7264    7.3762    0.0000 C   0  0
   17.0028    6.9628    0.0000 C   0  0
   16.2793    7.3762    0.0000 C   0  0
   15.5557    6.9628    0.0000 C   0  0
   14.8322    7.3762    0.0000 C   0  0
   14.1086    6.9628    0.0000 C   0  0
   13.3851    7.3762    0.0000 C   0  0
   12.6615    7.3762    0.0000 C   0  0
   11.9380    6.9628    0.0000 C   0  0
   11.2144    7.3762    0.0000 C   0  0
   10.4909    6.9628    0.0000 C   0  0
    9.7674    7.3762    0.0000 C   0  0
    9.0438    6.9628    0.0000 C   0  0
    8.3203    7.3762    0.0000 C   0  0
    7.5967    6.9628    0.0000 C   0  0
    6.8732    7.3762    0.0000 C   0  0
   21.9028   10.0352    0.0000 C   0  0
   21.1793    9.6207    0.0000 C   0  0
   20.4557   10.0352    0.0000 C   0  0
   19.7322    9.6207    0.0000 C   0  0
   19.0086   10.0352    0.0000 C   0  0
   18.2851   10.0352    0.0000 C   0  0
   17.5615    9.6207    0.0000 C   0  0
   16.8380   10.0352    0.0000 C   0  0
   16.1145   10.0352    0.0000 C   0  0
   15.3909    9.6207    0.0000 C   0  0
   14.6674   10.0352    0.0000 C   0  0
   13.9438   10.0352    0.0000 C   0  0
   13.2203    9.6207    0.0000 C   0  0
   12.4967   10.0352    0.0000 C   0  0
   11.7732   10.0352    0.0000 C   0  0
   11.0496    9.6207    0.0000 C   0  0
   10.3261   10.0352    0.0000 C   0  0
    9.6025    9.6207    0.0000 C   0  0
    8.8790   10.0352    0.0000 C   0  0
    8.1555    9.6207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012009

> <Synonyms>
LMGL03012009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24691

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3497    7.3811    0.0000 C   0  0
   20.6301    6.9669    0.0000 C   0  0  1  0  0  0
   19.9108    7.3811    0.0000 C   0  0
   19.1912    6.9669    0.0000 O   0  0
   18.4719    7.3811    0.0000 C   0  0
   18.4719    8.2126    0.0000 O   0  0
   20.2143    6.2475    0.0000 O   0  0
   19.4949    5.8317    0.0000 C   0  0
   19.4949    5.0000    0.0000 O   0  0
   18.7756    6.2475    0.0000 C   0  0
   17.7525    6.9669    0.0000 C   0  0
   21.3497    8.2119    0.0000 O   0  0
   21.9371    8.7994    0.0000 C   0  0
   21.9371    9.6302    0.0000 C   0  0
   22.6566    8.3839    0.0000 O   0  0
   18.0507    5.8317    0.0000 C   0  0
   17.3256    6.2475    0.0000 C   0  0
   16.6006    5.8317    0.0000 C   0  0
   15.8756    6.2475    0.0000 C   0  0
   15.1505    5.8317    0.0000 C   0  0
   14.4255    6.2475    0.0000 C   0  0
   13.7004    5.8317    0.0000 C   0  0
   12.9754    6.2475    0.0000 C   0  0
   12.2504    5.8317    0.0000 C   0  0
   11.5253    6.2475    0.0000 C   0  0
   10.8003    5.8317    0.0000 C   0  0
   10.0753    6.2475    0.0000 C   0  0
    9.3502    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9001    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.0276    7.3811    0.0000 C   0  0
   16.3025    6.9669    0.0000 C   0  0
   15.5775    7.3811    0.0000 C   0  0
   14.8524    6.9669    0.0000 C   0  0
   14.1274    7.3811    0.0000 C   0  0
   13.4024    6.9669    0.0000 C   0  0
   12.6773    7.3811    0.0000 C   0  0
   11.9523    7.3811    0.0000 C   0  0
   11.2273    6.9669    0.0000 C   0  0
   10.5022    7.3811    0.0000 C   0  0
    9.7772    7.3811    0.0000 C   0  0
    9.0522    6.9669    0.0000 C   0  0
    8.3271    7.3811    0.0000 C   0  0
    7.6021    6.9669    0.0000 C   0  0
    6.8770    7.3811    0.0000 C   0  0
    6.1520    6.9669    0.0000 C   0  0
   21.2126   10.0456    0.0000 C   0  0
   20.4876    9.6303    0.0000 C   0  0
   19.7626   10.0456    0.0000 C   0  0
   19.0375    9.6303    0.0000 C   0  0
   18.3125   10.0456    0.0000 C   0  0
   17.5875   10.0456    0.0000 C   0  0
   16.8624    9.6303    0.0000 C   0  0
   16.1374   10.0456    0.0000 C   0  0
   15.4123   10.0456    0.0000 C   0  0
   14.6873    9.6303    0.0000 C   0  0
   13.9623   10.0456    0.0000 C   0  0
   13.2372   10.0456    0.0000 C   0  0
   12.5122    9.6303    0.0000 C   0  0
   11.7872   10.0456    0.0000 C   0  0
   11.0621   10.0456    0.0000 C   0  0
   10.3371    9.6303    0.0000 C   0  0
    9.6120   10.0456    0.0000 C   0  0
    8.8870    9.6303    0.0000 C   0  0
    8.1620   10.0456    0.0000 C   0  0
    7.4369    9.6303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012010

> <Synonyms>
LMGL03012010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24692

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8120    7.4097    0.0000 C   0  0
   20.0838    6.9905    0.0000 C   0  0  1  0  0  0
   19.3559    7.4097    0.0000 C   0  0
   18.6277    6.9905    0.0000 O   0  0
   17.8997    7.4097    0.0000 C   0  0
   17.8997    8.2511    0.0000 O   0  0
   19.6630    6.2624    0.0000 O   0  0
   18.9350    5.8417    0.0000 C   0  0
   18.9350    5.0000    0.0000 O   0  0
   18.2071    6.2624    0.0000 C   0  0
   17.1717    6.9905    0.0000 C   0  0
   20.8120    8.2504    0.0000 O   0  0
   21.4065    8.8450    0.0000 C   0  0
   21.4065    9.6857    0.0000 C   0  0
   22.1346    8.4245    0.0000 O   0  0
   17.4735    5.8417    0.0000 C   0  0
   16.7397    6.2624    0.0000 C   0  0
   16.0060    5.8417    0.0000 C   0  0
   15.2723    5.8417    0.0000 C   0  0
   14.5385    6.2624    0.0000 C   0  0
   13.8048    5.8417    0.0000 C   0  0
   13.0711    5.8417    0.0000 C   0  0
   12.3373    6.2624    0.0000 C   0  0
   11.6036    5.8417    0.0000 C   0  0
   10.8699    5.8417    0.0000 C   0  0
   10.1361    6.2624    0.0000 C   0  0
    9.4024    5.8417    0.0000 C   0  0
    8.6687    5.8417    0.0000 C   0  0
    7.9349    6.2624    0.0000 C   0  0
    7.2012    5.8417    0.0000 C   0  0
    6.4675    5.8417    0.0000 C   0  0
    5.7337    6.2624    0.0000 C   0  0
    5.0000    5.8417    0.0000 C   0  0
   16.4381    7.4097    0.0000 C   0  0
   15.7043    6.9905    0.0000 C   0  0
   14.9706    7.4097    0.0000 C   0  0
   14.2369    6.9905    0.0000 C   0  0
   13.5031    7.4097    0.0000 C   0  0
   12.7694    6.9905    0.0000 C   0  0
   12.0357    7.4097    0.0000 C   0  0
   11.3019    7.4097    0.0000 C   0  0
   10.5682    6.9905    0.0000 C   0  0
    9.8345    7.4097    0.0000 C   0  0
    9.1007    7.4097    0.0000 C   0  0
    8.3670    6.9905    0.0000 C   0  0
    7.6333    7.4097    0.0000 C   0  0
    6.8996    7.4097    0.0000 C   0  0
    6.1658    6.9905    0.0000 C   0  0
    5.4321    7.4097    0.0000 C   0  0
   20.6733   10.1061    0.0000 C   0  0
   19.9396    9.6858    0.0000 C   0  0
   19.2059   10.1061    0.0000 C   0  0
   18.4721    9.6858    0.0000 C   0  0
   17.7384   10.1061    0.0000 C   0  0
   17.0047   10.1061    0.0000 C   0  0
   16.2709    9.6858    0.0000 C   0  0
   15.5372   10.1061    0.0000 C   0  0
   14.8035   10.1061    0.0000 C   0  0
   14.0697    9.6858    0.0000 C   0  0
   13.3360   10.1061    0.0000 C   0  0
   12.6023   10.1061    0.0000 C   0  0
   11.8686    9.6858    0.0000 C   0  0
   11.1348   10.1061    0.0000 C   0  0
   10.4011   10.1061    0.0000 C   0  0
    9.6674    9.6858    0.0000 C   0  0
    8.9336   10.1061    0.0000 C   0  0
    8.1999    9.6858    0.0000 C   0  0
    7.4662   10.1061    0.0000 C   0  0
    6.7324    9.6858    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012011

> <Synonyms>
LMGL03012011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012011

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24693

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9847    7.3904    0.0000 C   0  0
   20.2623    6.9745    0.0000 C   0  0  1  0  0  0
   19.5402    7.3904    0.0000 C   0  0
   18.8178    6.9745    0.0000 O   0  0
   18.0957    7.3904    0.0000 C   0  0
   18.0957    8.2251    0.0000 O   0  0
   19.8449    6.2523    0.0000 O   0  0
   19.1227    5.8349    0.0000 C   0  0
   19.1227    5.0000    0.0000 O   0  0
   18.4006    6.2523    0.0000 C   0  0
   17.3735    6.9745    0.0000 C   0  0
   20.9847    8.2244    0.0000 O   0  0
   21.5743    8.8142    0.0000 C   0  0
   21.5743    9.6482    0.0000 C   0  0
   22.2966    8.3971    0.0000 O   0  0
   17.6728    5.8349    0.0000 C   0  0
   16.9450    6.2523    0.0000 C   0  0
   16.2171    5.8349    0.0000 C   0  0
   15.4892    5.8349    0.0000 C   0  0
   14.7614    6.2523    0.0000 C   0  0
   14.0335    5.8349    0.0000 C   0  0
   13.3057    5.8349    0.0000 C   0  0
   12.5778    6.2523    0.0000 C   0  0
   11.8499    5.8349    0.0000 C   0  0
   11.1221    5.8349    0.0000 C   0  0
   10.3942    6.2523    0.0000 C   0  0
    9.6664    5.8349    0.0000 C   0  0
    8.9385    5.8349    0.0000 C   0  0
    8.2107    6.2523    0.0000 C   0  0
    7.4828    5.8349    0.0000 C   0  0
    6.7549    6.2523    0.0000 C   0  0
    6.0271    5.8349    0.0000 C   0  0
    5.2992    6.2523    0.0000 C   0  0
   16.6457    7.3904    0.0000 C   0  0
   15.9179    6.9745    0.0000 C   0  0
   15.1900    7.3904    0.0000 C   0  0
   14.4621    6.9745    0.0000 C   0  0
   13.7343    7.3904    0.0000 C   0  0
   13.0064    6.9745    0.0000 C   0  0
   12.2786    7.3904    0.0000 C   0  0
   11.5507    6.9745    0.0000 C   0  0
   10.8229    7.3904    0.0000 C   0  0
   10.0950    6.9745    0.0000 C   0  0
    9.3671    7.3904    0.0000 C   0  0
    8.6393    6.9745    0.0000 C   0  0
    7.9114    7.3904    0.0000 C   0  0
    7.1836    6.9745    0.0000 C   0  0
    6.4557    7.3904    0.0000 C   0  0
    5.7279    6.9745    0.0000 C   0  0
    5.0000    7.3904    0.0000 C   0  0
   20.8471   10.0652    0.0000 C   0  0
   20.1192    9.6483    0.0000 C   0  0
   19.3914   10.0652    0.0000 C   0  0
   18.6635    9.6483    0.0000 C   0  0
   17.9356   10.0652    0.0000 C   0  0
   17.2078   10.0652    0.0000 C   0  0
   16.4799    9.6483    0.0000 C   0  0
   15.7521   10.0652    0.0000 C   0  0
   15.0242   10.0652    0.0000 C   0  0
   14.2964    9.6483    0.0000 C   0  0
   13.5685   10.0652    0.0000 C   0  0
   12.8406   10.0652    0.0000 C   0  0
   12.1128    9.6483    0.0000 C   0  0
   11.3849   10.0652    0.0000 C   0  0
   10.6571   10.0652    0.0000 C   0  0
    9.9292    9.6483    0.0000 C   0  0
    9.2014   10.0652    0.0000 C   0  0
    8.4735    9.6483    0.0000 C   0  0
    7.7456   10.0652    0.0000 C   0  0
    7.0178    9.6483    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012012

> <Synonyms>
LMGL03012012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24694

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6771    7.3853    0.0000 C   0  0
   20.9562    6.9703    0.0000 C   0  0  1  0  0  0
   20.2356    7.3853    0.0000 C   0  0
   19.5148    6.9703    0.0000 O   0  0
   18.7942    7.3853    0.0000 C   0  0
   18.7942    8.2183    0.0000 O   0  0
   20.5397    6.2497    0.0000 O   0  0
   19.8190    5.8331    0.0000 C   0  0
   19.8190    5.0000    0.0000 O   0  0
   19.0985    6.2497    0.0000 C   0  0
   18.0735    6.9703    0.0000 C   0  0
   21.6771    8.2176    0.0000 O   0  0
   22.2655    8.8061    0.0000 C   0  0
   22.2655    9.6383    0.0000 C   0  0
   22.9863    8.3899    0.0000 O   0  0
   18.3722    5.8331    0.0000 C   0  0
   17.6459    6.2497    0.0000 C   0  0
   16.9196    5.8331    0.0000 C   0  0
   16.1933    6.2497    0.0000 C   0  0
   15.4670    5.8331    0.0000 C   0  0
   14.7407    6.2497    0.0000 C   0  0
   14.0144    6.2497    0.0000 C   0  0
   13.2880    5.8331    0.0000 C   0  0
   12.5617    6.2497    0.0000 C   0  0
   11.8354    6.2497    0.0000 C   0  0
   11.1091    5.8331    0.0000 C   0  0
   10.3828    6.2497    0.0000 C   0  0
    9.6565    6.2497    0.0000 C   0  0
    8.9302    5.8331    0.0000 C   0  0
    8.2039    6.2497    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2497    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3473    7.3853    0.0000 C   0  0
   16.6210    6.9703    0.0000 C   0  0
   15.8947    7.3853    0.0000 C   0  0
   15.1684    6.9703    0.0000 C   0  0
   14.4421    7.3853    0.0000 C   0  0
   13.7158    6.9703    0.0000 C   0  0
   12.9895    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    6.9703    0.0000 C   0  0
   10.0842    7.3853    0.0000 C   0  0
    9.3579    6.9703    0.0000 C   0  0
    8.6316    7.3853    0.0000 C   0  0
    7.9053    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5398   10.0544    0.0000 C   0  0
   20.8135    9.6384    0.0000 C   0  0
   20.0872   10.0544    0.0000 C   0  0
   19.3608    9.6384    0.0000 C   0  0
   18.6345   10.0544    0.0000 C   0  0
   17.9082   10.0544    0.0000 C   0  0
   17.1819    9.6384    0.0000 C   0  0
   16.4556   10.0544    0.0000 C   0  0
   15.7293   10.0544    0.0000 C   0  0
   15.0030    9.6384    0.0000 C   0  0
   14.2766   10.0544    0.0000 C   0  0
   13.5503   10.0544    0.0000 C   0  0
   12.8240    9.6384    0.0000 C   0  0
   12.0977   10.0544    0.0000 C   0  0
   11.3714   10.0544    0.0000 C   0  0
   10.6451    9.6384    0.0000 C   0  0
    9.9188   10.0544    0.0000 C   0  0
    9.1924    9.6384    0.0000 C   0  0
    8.4661   10.0544    0.0000 C   0  0
    7.7398    9.6384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012013

> <Synonyms>
LMGL03012013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24695

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6769    7.3853    0.0000 C   0  0
   20.9560    6.9703    0.0000 C   0  0  1  0  0  0
   20.2354    7.3853    0.0000 C   0  0
   19.5146    6.9703    0.0000 O   0  0
   18.7940    7.3853    0.0000 C   0  0
   18.7940    8.2182    0.0000 O   0  0
   20.5395    6.2496    0.0000 O   0  0
   19.8188    5.8331    0.0000 C   0  0
   19.8188    5.0000    0.0000 O   0  0
   19.0983    6.2496    0.0000 C   0  0
   18.0734    6.9703    0.0000 C   0  0
   21.6769    8.2175    0.0000 O   0  0
   22.2653    8.8060    0.0000 C   0  0
   22.2653    9.6383    0.0000 C   0  0
   22.9860    8.3898    0.0000 O   0  0
   18.3721    5.8331    0.0000 C   0  0
   17.6458    6.2496    0.0000 C   0  0
   16.9195    5.8331    0.0000 C   0  0
   16.1932    6.2496    0.0000 C   0  0
   15.4669    5.8331    0.0000 C   0  0
   14.7406    6.2496    0.0000 C   0  0
   14.0142    5.8331    0.0000 C   0  0
   13.2879    6.2496    0.0000 C   0  0
   12.5616    5.8331    0.0000 C   0  0
   11.8353    5.8331    0.0000 C   0  0
   11.1090    6.2496    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    5.8331    0.0000 C   0  0
    8.9301    6.2496    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    6.2496    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2496    0.0000 C   0  0
   17.3472    7.3853    0.0000 C   0  0
   16.6209    6.9703    0.0000 C   0  0
   15.8946    7.3853    0.0000 C   0  0
   15.1683    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2630    6.9703    0.0000 C   0  0
   11.5367    7.3853    0.0000 C   0  0
   10.8104    7.3853    0.0000 C   0  0
   10.0841    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    6.9703    0.0000 C   0  0
    7.9052    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5396   10.0544    0.0000 C   0  0
   20.8133    9.6384    0.0000 C   0  0
   20.0870   10.0544    0.0000 C   0  0
   19.3607    9.6384    0.0000 C   0  0
   18.6343   10.0544    0.0000 C   0  0
   17.9080   10.0544    0.0000 C   0  0
   17.1817    9.6384    0.0000 C   0  0
   16.4554   10.0544    0.0000 C   0  0
   15.7291   10.0544    0.0000 C   0  0
   15.0028    9.6384    0.0000 C   0  0
   14.2765   10.0544    0.0000 C   0  0
   13.5502   10.0544    0.0000 C   0  0
   12.8239    9.6384    0.0000 C   0  0
   12.0976   10.0544    0.0000 C   0  0
   11.3713   10.0544    0.0000 C   0  0
   10.6450    9.6384    0.0000 C   0  0
    9.9187   10.0544    0.0000 C   0  0
    9.1924    9.6384    0.0000 C   0  0
    8.4661   10.0544    0.0000 C   0  0
    7.7398    9.6384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012014

> <Synonyms>
LMGL03012014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012014

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24696

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2119    7.4003    0.0000 C   0  0
   21.4865    6.9827    0.0000 C   0  0  1  0  0  0
   20.7614    7.4003    0.0000 C   0  0
   20.0360    6.9827    0.0000 O   0  0
   19.3110    7.4003    0.0000 C   0  0
   19.3110    8.2384    0.0000 O   0  0
   21.0674    6.2575    0.0000 O   0  0
   20.3422    5.8384    0.0000 C   0  0
   20.3422    5.0000    0.0000 O   0  0
   19.6171    6.2575    0.0000 C   0  0
   18.5858    6.9827    0.0000 C   0  0
   22.2119    8.2377    0.0000 O   0  0
   22.8040    8.8299    0.0000 C   0  0
   22.8040    9.6674    0.0000 C   0  0
   23.5293    8.4111    0.0000 O   0  0
   18.8864    5.8384    0.0000 C   0  0
   18.1555    6.2575    0.0000 C   0  0
   17.4246    5.8384    0.0000 C   0  0
   16.6938    6.2575    0.0000 C   0  0
   15.9629    5.8384    0.0000 C   0  0
   15.2321    5.8384    0.0000 C   0  0
   14.5012    6.2575    0.0000 C   0  0
   13.7703    5.8384    0.0000 C   0  0
   13.0395    5.8384    0.0000 C   0  0
   12.3086    6.2575    0.0000 C   0  0
   11.5777    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3852    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    5.8384    0.0000 C   0  0
    5.7309    6.2575    0.0000 C   0  0
    5.0000    5.8384    0.0000 C   0  0
   17.8550    7.4003    0.0000 C   0  0
   17.1242    6.9827    0.0000 C   0  0
   16.3933    7.4003    0.0000 C   0  0
   15.6624    6.9827    0.0000 C   0  0
   14.9316    7.4003    0.0000 C   0  0
   14.2007    6.9827    0.0000 C   0  0
   13.4699    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0081    7.4003    0.0000 C   0  0
   11.2773    6.9827    0.0000 C   0  0
   10.5464    7.4003    0.0000 C   0  0
    9.8156    6.9827    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3538    6.9827    0.0000 C   0  0
   22.0737   10.0861    0.0000 C   0  0
   21.3429    9.6675    0.0000 C   0  0
   20.6120   10.0861    0.0000 C   0  0
   19.8811    9.6675    0.0000 C   0  0
   19.1503   10.0861    0.0000 C   0  0
   18.4194   10.0861    0.0000 C   0  0
   17.6886    9.6675    0.0000 C   0  0
   16.9577   10.0861    0.0000 C   0  0
   16.2268   10.0861    0.0000 C   0  0
   15.4960    9.6675    0.0000 C   0  0
   14.7651   10.0861    0.0000 C   0  0
   14.0343   10.0861    0.0000 C   0  0
   13.3034    9.6675    0.0000 C   0  0
   12.5725   10.0861    0.0000 C   0  0
   11.8417   10.0861    0.0000 C   0  0
   11.1108    9.6675    0.0000 C   0  0
   10.3799   10.0861    0.0000 C   0  0
    9.6491   10.0861    0.0000 C   0  0
    8.9182    9.6675    0.0000 C   0  0
    8.1874   10.0861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012015

> <Synonyms>
LMGL03012015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24697

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2116    7.4002    0.0000 C   0  0
   21.4863    6.9826    0.0000 C   0  0  1  0  0  0
   20.7612    7.4002    0.0000 C   0  0
   20.0358    6.9826    0.0000 O   0  0
   19.3108    7.4002    0.0000 C   0  0
   19.3108    8.2384    0.0000 O   0  0
   21.0672    6.2575    0.0000 O   0  0
   20.3420    5.8383    0.0000 C   0  0
   20.3420    5.0000    0.0000 O   0  0
   19.6169    6.2575    0.0000 C   0  0
   18.5856    6.9826    0.0000 C   0  0
   22.2116    8.2377    0.0000 O   0  0
   22.8037    8.8299    0.0000 C   0  0
   22.8037    9.6673    0.0000 C   0  0
   23.5290    8.4110    0.0000 O   0  0
   18.8862    5.8383    0.0000 C   0  0
   18.1553    6.2575    0.0000 C   0  0
   17.4245    5.8383    0.0000 C   0  0
   16.6936    6.2575    0.0000 C   0  0
   15.9628    5.8383    0.0000 C   0  0
   15.2319    5.8383    0.0000 C   0  0
   14.5011    6.2575    0.0000 C   0  0
   13.7702    5.8383    0.0000 C   0  0
   13.0394    5.8383    0.0000 C   0  0
   12.3085    6.2575    0.0000 C   0  0
   11.5777    5.8383    0.0000 C   0  0
   10.8468    5.8383    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3851    5.8383    0.0000 C   0  0
    8.6543    5.8383    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8383    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8383    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   17.8549    7.4002    0.0000 C   0  0
   17.1240    6.9826    0.0000 C   0  0
   16.3932    7.4002    0.0000 C   0  0
   15.6623    6.9826    0.0000 C   0  0
   14.9315    7.4002    0.0000 C   0  0
   14.2006    6.9826    0.0000 C   0  0
   13.4698    7.4002    0.0000 C   0  0
   12.7389    7.4002    0.0000 C   0  0
   12.0080    6.9826    0.0000 C   0  0
   11.2772    7.4002    0.0000 C   0  0
   10.5463    6.9826    0.0000 C   0  0
    9.8155    7.4002    0.0000 C   0  0
    9.0846    6.9826    0.0000 C   0  0
    8.3538    7.4002    0.0000 C   0  0
   22.0735   10.0860    0.0000 C   0  0
   21.3426    9.6674    0.0000 C   0  0
   20.6118   10.0860    0.0000 C   0  0
   19.8809    9.6674    0.0000 C   0  0
   19.1501   10.0860    0.0000 C   0  0
   18.4192   10.0860    0.0000 C   0  0
   17.6884    9.6674    0.0000 C   0  0
   16.9575   10.0860    0.0000 C   0  0
   16.2267   10.0860    0.0000 C   0  0
   15.4958    9.6674    0.0000 C   0  0
   14.7650   10.0860    0.0000 C   0  0
   14.0341   10.0860    0.0000 C   0  0
   13.3033    9.6674    0.0000 C   0  0
   12.5724   10.0860    0.0000 C   0  0
   11.8416   10.0860    0.0000 C   0  0
   11.1107    9.6674    0.0000 C   0  0
   10.3799   10.0860    0.0000 C   0  0
    9.6490   10.0860    0.0000 C   0  0
    8.9182    9.6674    0.0000 C   0  0
    8.1873   10.0860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012016

> <Synonyms>
LMGL03012016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012016

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24698

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1077    7.3857    0.0000 C   0  0
   21.3867    6.9707    0.0000 C   0  0  1  0  0  0
   20.6660    7.3857    0.0000 C   0  0
   19.9450    6.9707    0.0000 O   0  0
   19.2243    7.3857    0.0000 C   0  0
   19.2243    8.2188    0.0000 O   0  0
   20.9701    6.2499    0.0000 O   0  0
   20.2493    5.8333    0.0000 C   0  0
   20.2493    5.0000    0.0000 O   0  0
   19.5286    6.2499    0.0000 C   0  0
   18.5035    6.9707    0.0000 C   0  0
   22.1077    8.2181    0.0000 O   0  0
   22.6962    8.8067    0.0000 C   0  0
   22.6962    9.6391    0.0000 C   0  0
   23.4171    8.3904    0.0000 O   0  0
   18.8023    5.8333    0.0000 C   0  0
   18.0759    6.2499    0.0000 C   0  0
   17.3494    5.8333    0.0000 C   0  0
   16.6230    6.2499    0.0000 C   0  0
   15.8966    5.8333    0.0000 C   0  0
   15.1701    6.2499    0.0000 C   0  0
   14.4437    5.8333    0.0000 C   0  0
   13.7172    6.2499    0.0000 C   0  0
   12.9908    5.8333    0.0000 C   0  0
   12.2644    6.2499    0.0000 C   0  0
   11.5379    5.8333    0.0000 C   0  0
   10.8115    5.8333    0.0000 C   0  0
   10.0851    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6322    5.8333    0.0000 C   0  0
    7.9057    6.2499    0.0000 C   0  0
    7.1793    5.8333    0.0000 C   0  0
    6.4529    6.2499    0.0000 C   0  0
    5.7264    5.8333    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
   17.7772    7.3857    0.0000 C   0  0
   17.0508    6.9707    0.0000 C   0  0
   16.3243    7.3857    0.0000 C   0  0
   15.5979    6.9707    0.0000 C   0  0
   14.8715    7.3857    0.0000 C   0  0
   14.1450    6.9707    0.0000 C   0  0
   13.4186    7.3857    0.0000 C   0  0
   12.6922    6.9707    0.0000 C   0  0
   11.9657    7.3857    0.0000 C   0  0
   11.2393    6.9707    0.0000 C   0  0
   10.5128    7.3857    0.0000 C   0  0
    9.7864    6.9707    0.0000 C   0  0
    9.0600    7.3857    0.0000 C   0  0
    8.3335    6.9707    0.0000 C   0  0
    7.6071    7.3857    0.0000 C   0  0
   21.9704   10.0553    0.0000 C   0  0
   21.2439    9.6392    0.0000 C   0  0
   20.5175   10.0553    0.0000 C   0  0
   19.7911    9.6392    0.0000 C   0  0
   19.0646   10.0553    0.0000 C   0  0
   18.3382   10.0553    0.0000 C   0  0
   17.6117    9.6392    0.0000 C   0  0
   16.8853   10.0553    0.0000 C   0  0
   16.1589   10.0553    0.0000 C   0  0
   15.4324    9.6392    0.0000 C   0  0
   14.7060   10.0553    0.0000 C   0  0
   13.9796   10.0553    0.0000 C   0  0
   13.2531    9.6392    0.0000 C   0  0
   12.5267   10.0553    0.0000 C   0  0
   11.8003   10.0553    0.0000 C   0  0
   11.0738    9.6392    0.0000 C   0  0
   10.3474   10.0553    0.0000 C   0  0
    9.6209   10.0553    0.0000 C   0  0
    8.8945    9.6392    0.0000 C   0  0
    8.1681   10.0553    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012017

> <Synonyms>
LMGL03012017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24699

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1735    7.3949    0.0000 C   0  0
   21.4497    6.9782    0.0000 C   0  0  1  0  0  0
   20.7262    7.3949    0.0000 C   0  0
   20.0025    6.9782    0.0000 O   0  0
   19.2790    7.3949    0.0000 C   0  0
   19.2790    8.2312    0.0000 O   0  0
   21.0315    6.2547    0.0000 O   0  0
   20.3080    5.8365    0.0000 C   0  0
   20.3080    5.0000    0.0000 O   0  0
   19.5845    6.2547    0.0000 C   0  0
   18.5555    6.9782    0.0000 C   0  0
   22.1735    8.2305    0.0000 O   0  0
   22.7642    8.8214    0.0000 C   0  0
   22.7642    9.6569    0.0000 C   0  0
   23.4879    8.4035    0.0000 O   0  0
   18.8554    5.8365    0.0000 C   0  0
   18.1261    6.2547    0.0000 C   0  0
   17.3969    5.8365    0.0000 C   0  0
   16.6677    6.2547    0.0000 C   0  0
   15.9384    5.8365    0.0000 C   0  0
   15.2092    6.2547    0.0000 C   0  0
   14.4800    5.8365    0.0000 C   0  0
   13.7508    6.2547    0.0000 C   0  0
   13.0215    6.2547    0.0000 C   0  0
   12.2923    5.8365    0.0000 C   0  0
   11.5631    6.2547    0.0000 C   0  0
   10.8338    6.2547    0.0000 C   0  0
   10.1046    5.8365    0.0000 C   0  0
    9.3754    6.2547    0.0000 C   0  0
    8.6461    6.2547    0.0000 C   0  0
    7.9169    5.8365    0.0000 C   0  0
    7.1877    6.2547    0.0000 C   0  0
    6.4585    5.8365    0.0000 C   0  0
    5.7292    6.2547    0.0000 C   0  0
    5.0000    5.8365    0.0000 C   0  0
   17.8263    7.3949    0.0000 C   0  0
   17.0971    6.9782    0.0000 C   0  0
   16.3679    7.3949    0.0000 C   0  0
   15.6387    6.9782    0.0000 C   0  0
   14.9094    7.3949    0.0000 C   0  0
   14.1802    6.9782    0.0000 C   0  0
   13.4510    7.3949    0.0000 C   0  0
   12.7217    7.3949    0.0000 C   0  0
   11.9925    6.9782    0.0000 C   0  0
   11.2633    7.3949    0.0000 C   0  0
   10.5340    6.9782    0.0000 C   0  0
    9.8048    7.3949    0.0000 C   0  0
    9.0756    6.9782    0.0000 C   0  0
    8.3464    7.3949    0.0000 C   0  0
    7.6171    6.9782    0.0000 C   0  0
   22.0356   10.0747    0.0000 C   0  0
   21.3064    9.6570    0.0000 C   0  0
   20.5772   10.0747    0.0000 C   0  0
   19.8479    9.6570    0.0000 C   0  0
   19.1187   10.0747    0.0000 C   0  0
   18.3895   10.0747    0.0000 C   0  0
   17.6602    9.6570    0.0000 C   0  0
   16.9310   10.0747    0.0000 C   0  0
   16.2018   10.0747    0.0000 C   0  0
   15.4726    9.6570    0.0000 C   0  0
   14.7433   10.0747    0.0000 C   0  0
   14.0141   10.0747    0.0000 C   0  0
   13.2849    9.6570    0.0000 C   0  0
   12.5556   10.0747    0.0000 C   0  0
   11.8264   10.0747    0.0000 C   0  0
   11.0972    9.6570    0.0000 C   0  0
   10.3679   10.0747    0.0000 C   0  0
    9.6387   10.0747    0.0000 C   0  0
    8.9095    9.6570    0.0000 C   0  0
    8.1803   10.0747    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012018

> <Synonyms>
LMGL03012018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012018

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24700

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1402    7.3903    0.0000 C   0  0
   21.4178    6.9744    0.0000 C   0  0  1  0  0  0
   20.6958    7.3903    0.0000 C   0  0
   19.9734    6.9744    0.0000 O   0  0
   19.2514    7.3903    0.0000 C   0  0
   19.2514    8.2249    0.0000 O   0  0
   21.0004    6.2522    0.0000 O   0  0
   20.2783    5.8349    0.0000 C   0  0
   20.2783    5.0000    0.0000 O   0  0
   19.5562    6.2522    0.0000 C   0  0
   18.5292    6.9744    0.0000 C   0  0
   22.1402    8.2242    0.0000 O   0  0
   22.7298    8.8140    0.0000 C   0  0
   22.7298    9.6479    0.0000 C   0  0
   23.4521    8.3969    0.0000 O   0  0
   18.8285    5.8349    0.0000 C   0  0
   18.1007    6.2522    0.0000 C   0  0
   17.3729    5.8349    0.0000 C   0  0
   16.6451    6.2522    0.0000 C   0  0
   15.9172    5.8349    0.0000 C   0  0
   15.1894    6.2522    0.0000 C   0  0
   14.4616    5.8349    0.0000 C   0  0
   13.7338    6.2522    0.0000 C   0  0
   13.0060    5.8349    0.0000 C   0  0
   12.2782    6.2522    0.0000 C   0  0
   11.5503    5.8349    0.0000 C   0  0
   10.8225    5.8349    0.0000 C   0  0
   10.0947    6.2522    0.0000 C   0  0
    9.3669    5.8349    0.0000 C   0  0
    8.6391    6.2522    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1834    6.2522    0.0000 C   0  0
    6.4556    5.8349    0.0000 C   0  0
    5.7278    6.2522    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.8015    7.3903    0.0000 C   0  0
   17.0737    6.9744    0.0000 C   0  0
   16.3458    7.3903    0.0000 C   0  0
   15.6180    6.9744    0.0000 C   0  0
   14.8902    7.3903    0.0000 C   0  0
   14.1624    6.9744    0.0000 C   0  0
   13.4346    7.3903    0.0000 C   0  0
   12.7068    7.3903    0.0000 C   0  0
   11.9790    6.9744    0.0000 C   0  0
   11.2511    7.3903    0.0000 C   0  0
   10.5233    7.3903    0.0000 C   0  0
    9.7955    6.9744    0.0000 C   0  0
    9.0677    7.3903    0.0000 C   0  0
    8.3399    6.9744    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
   22.0026   10.0649    0.0000 C   0  0
   21.2748    9.6480    0.0000 C   0  0
   20.5470   10.0649    0.0000 C   0  0
   19.8191    9.6480    0.0000 C   0  0
   19.0913   10.0649    0.0000 C   0  0
   18.3635   10.0649    0.0000 C   0  0
   17.6357    9.6480    0.0000 C   0  0
   16.9079   10.0649    0.0000 C   0  0
   16.1801   10.0649    0.0000 C   0  0
   15.4523    9.6480    0.0000 C   0  0
   14.7244   10.0649    0.0000 C   0  0
   13.9966   10.0649    0.0000 C   0  0
   13.2688    9.6480    0.0000 C   0  0
   12.5410   10.0649    0.0000 C   0  0
   11.8132   10.0649    0.0000 C   0  0
   11.0854    9.6480    0.0000 C   0  0
   10.3575   10.0649    0.0000 C   0  0
    9.6297   10.0649    0.0000 C   0  0
    8.9019    9.6480    0.0000 C   0  0
    8.1741   10.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012019

> <Synonyms>
LMGL03012019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012019

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24701

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0397    7.3763    0.0000 C   0  0
   21.3216    6.9628    0.0000 C   0  0  1  0  0  0
   20.6038    7.3763    0.0000 C   0  0
   19.8857    6.9628    0.0000 O   0  0
   19.1678    7.3763    0.0000 C   0  0
   19.1678    8.2060    0.0000 O   0  0
   20.9067    6.2449    0.0000 O   0  0
   20.1887    5.8300    0.0000 C   0  0
   20.1887    5.0000    0.0000 O   0  0
   19.4709    6.2449    0.0000 C   0  0
   18.4499    6.9628    0.0000 C   0  0
   22.0397    8.2053    0.0000 O   0  0
   22.6259    8.7916    0.0000 C   0  0
   22.6259    9.6207    0.0000 C   0  0
   23.3439    8.3770    0.0000 O   0  0
   18.7475    5.8300    0.0000 C   0  0
   18.0239    6.2449    0.0000 C   0  0
   17.3004    5.8300    0.0000 C   0  0
   16.5768    6.2449    0.0000 C   0  0
   15.8533    5.8300    0.0000 C   0  0
   15.1297    6.2449    0.0000 C   0  0
   14.4062    5.8300    0.0000 C   0  0
   13.6826    6.2449    0.0000 C   0  0
   12.9591    5.8300    0.0000 C   0  0
   12.2355    6.2449    0.0000 C   0  0
   11.5120    5.8300    0.0000 C   0  0
   10.7884    6.2449    0.0000 C   0  0
   10.0649    5.8300    0.0000 C   0  0
    9.3413    6.2449    0.0000 C   0  0
    8.6178    5.8300    0.0000 C   0  0
    7.8942    6.2449    0.0000 C   0  0
    7.1707    5.8300    0.0000 C   0  0
    6.4471    6.2449    0.0000 C   0  0
    5.7236    5.8300    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
   17.7265    7.3763    0.0000 C   0  0
   17.0029    6.9628    0.0000 C   0  0
   16.2794    7.3763    0.0000 C   0  0
   15.5558    6.9628    0.0000 C   0  0
   14.8323    7.3763    0.0000 C   0  0
   14.1087    6.9628    0.0000 C   0  0
   13.3852    7.3763    0.0000 C   0  0
   12.6616    6.9628    0.0000 C   0  0
   11.9381    7.3763    0.0000 C   0  0
   11.2145    6.9628    0.0000 C   0  0
   10.4909    7.3763    0.0000 C   0  0
    9.7674    6.9628    0.0000 C   0  0
    9.0438    7.3763    0.0000 C   0  0
    8.3203    6.9628    0.0000 C   0  0
    7.5967    7.3763    0.0000 C   0  0
    6.8732    6.9628    0.0000 C   0  0
   21.9030   10.0352    0.0000 C   0  0
   21.1794    9.6208    0.0000 C   0  0
   20.4559   10.0352    0.0000 C   0  0
   19.7323    9.6208    0.0000 C   0  0
   19.0088   10.0352    0.0000 C   0  0
   18.2852   10.0352    0.0000 C   0  0
   17.5616    9.6208    0.0000 C   0  0
   16.8381   10.0352    0.0000 C   0  0
   16.1145   10.0352    0.0000 C   0  0
   15.3910    9.6208    0.0000 C   0  0
   14.6674   10.0352    0.0000 C   0  0
   13.9439   10.0352    0.0000 C   0  0
   13.2203    9.6208    0.0000 C   0  0
   12.4968   10.0352    0.0000 C   0  0
   11.7732   10.0352    0.0000 C   0  0
   11.0497    9.6208    0.0000 C   0  0
   10.3261   10.0352    0.0000 C   0  0
    9.6026   10.0352    0.0000 C   0  0
    8.8790    9.6208    0.0000 C   0  0
    8.1555   10.0352    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012020

> <Synonyms>
LMGL03012020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012020

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24702

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3498    7.3812    0.0000 C   0  0
   20.6302    6.9669    0.0000 C   0  0  1  0  0  0
   19.9109    7.3812    0.0000 C   0  0
   19.1913    6.9669    0.0000 O   0  0
   18.4720    7.3812    0.0000 C   0  0
   18.4720    8.2126    0.0000 O   0  0
   20.2144    6.2475    0.0000 O   0  0
   19.4950    5.8317    0.0000 C   0  0
   19.4950    5.0000    0.0000 O   0  0
   18.7757    6.2475    0.0000 C   0  0
   17.7526    6.9669    0.0000 C   0  0
   21.3498    8.2119    0.0000 O   0  0
   21.9372    8.7994    0.0000 C   0  0
   21.9372    9.6302    0.0000 C   0  0
   22.6567    8.3839    0.0000 O   0  0
   18.0508    5.8317    0.0000 C   0  0
   17.3257    6.2475    0.0000 C   0  0
   16.6007    5.8317    0.0000 C   0  0
   15.8757    6.2475    0.0000 C   0  0
   15.1506    5.8317    0.0000 C   0  0
   14.4256    6.2475    0.0000 C   0  0
   13.7005    5.8317    0.0000 C   0  0
   12.9755    6.2475    0.0000 C   0  0
   12.2504    5.8317    0.0000 C   0  0
   11.5254    6.2475    0.0000 C   0  0
   10.8003    5.8317    0.0000 C   0  0
   10.0753    6.2475    0.0000 C   0  0
    9.3503    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9002    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.0277    7.3812    0.0000 C   0  0
   16.3026    6.9669    0.0000 C   0  0
   15.5776    7.3812    0.0000 C   0  0
   14.8525    6.9669    0.0000 C   0  0
   14.1275    7.3812    0.0000 C   0  0
   13.4024    6.9669    0.0000 C   0  0
   12.6774    7.3812    0.0000 C   0  0
   11.9524    7.3812    0.0000 C   0  0
   11.2273    6.9669    0.0000 C   0  0
   10.5023    7.3812    0.0000 C   0  0
    9.7772    6.9669    0.0000 C   0  0
    9.0522    7.3812    0.0000 C   0  0
    8.3271    6.9669    0.0000 C   0  0
    7.6021    7.3812    0.0000 C   0  0
    6.8771    6.9669    0.0000 C   0  0
    6.1520    7.3812    0.0000 C   0  0
   21.2128   10.0456    0.0000 C   0  0
   20.4877    9.6303    0.0000 C   0  0
   19.7627   10.0456    0.0000 C   0  0
   19.0376    9.6303    0.0000 C   0  0
   18.3126   10.0456    0.0000 C   0  0
   17.5876   10.0456    0.0000 C   0  0
   16.8625    9.6303    0.0000 C   0  0
   16.1375   10.0456    0.0000 C   0  0
   15.4124   10.0456    0.0000 C   0  0
   14.6874    9.6303    0.0000 C   0  0
   13.9623   10.0456    0.0000 C   0  0
   13.2373   10.0456    0.0000 C   0  0
   12.5123    9.6303    0.0000 C   0  0
   11.7872   10.0456    0.0000 C   0  0
   11.0622   10.0456    0.0000 C   0  0
   10.3371    9.6303    0.0000 C   0  0
    9.6121   10.0456    0.0000 C   0  0
    8.8870   10.0456    0.0000 C   0  0
    8.1620    9.6303    0.0000 C   0  0
    7.4370   10.0456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012021

> <Synonyms>
LMGL03012021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012021

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24703

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8122    7.4097    0.0000 C   0  0
   20.0839    6.9905    0.0000 C   0  0  1  0  0  0
   19.3560    7.4097    0.0000 C   0  0
   18.6278    6.9905    0.0000 O   0  0
   17.8998    7.4097    0.0000 C   0  0
   17.8998    8.2512    0.0000 O   0  0
   19.6632    6.2624    0.0000 O   0  0
   18.9351    5.8417    0.0000 C   0  0
   18.9351    5.0000    0.0000 O   0  0
   18.2072    6.2624    0.0000 C   0  0
   17.1718    6.9905    0.0000 C   0  0
   20.8122    8.2505    0.0000 O   0  0
   21.4066    8.8450    0.0000 C   0  0
   21.4066    9.6857    0.0000 C   0  0
   22.1347    8.4245    0.0000 O   0  0
   17.4736    5.8417    0.0000 C   0  0
   16.7398    6.2624    0.0000 C   0  0
   16.0061    5.8417    0.0000 C   0  0
   15.2723    5.8417    0.0000 C   0  0
   14.5386    6.2624    0.0000 C   0  0
   13.8049    5.8417    0.0000 C   0  0
   13.0711    5.8417    0.0000 C   0  0
   12.3374    6.2624    0.0000 C   0  0
   11.6037    5.8417    0.0000 C   0  0
   10.8699    5.8417    0.0000 C   0  0
   10.1362    6.2624    0.0000 C   0  0
    9.4024    5.8417    0.0000 C   0  0
    8.6687    5.8417    0.0000 C   0  0
    7.9350    6.2624    0.0000 C   0  0
    7.2012    5.8417    0.0000 C   0  0
    6.4675    5.8417    0.0000 C   0  0
    5.7337    6.2624    0.0000 C   0  0
    5.0000    5.8417    0.0000 C   0  0
   16.4382    7.4097    0.0000 C   0  0
   15.7044    6.9905    0.0000 C   0  0
   14.9707    7.4097    0.0000 C   0  0
   14.2370    6.9905    0.0000 C   0  0
   13.5032    7.4097    0.0000 C   0  0
   12.7695    6.9905    0.0000 C   0  0
   12.0357    7.4097    0.0000 C   0  0
   11.3020    7.4097    0.0000 C   0  0
   10.5683    6.9905    0.0000 C   0  0
    9.8345    7.4097    0.0000 C   0  0
    9.1008    7.4097    0.0000 C   0  0
    8.3670    6.9905    0.0000 C   0  0
    7.6333    7.4097    0.0000 C   0  0
    6.8996    6.9905    0.0000 C   0  0
    6.1658    7.4097    0.0000 C   0  0
    5.4321    6.9905    0.0000 C   0  0
   20.6735   10.1061    0.0000 C   0  0
   19.9397    9.6858    0.0000 C   0  0
   19.2060   10.1061    0.0000 C   0  0
   18.4723    9.6858    0.0000 C   0  0
   17.7385   10.1061    0.0000 C   0  0
   17.0048   10.1061    0.0000 C   0  0
   16.2710    9.6858    0.0000 C   0  0
   15.5373   10.1061    0.0000 C   0  0
   14.8036   10.1061    0.0000 C   0  0
   14.0698    9.6858    0.0000 C   0  0
   13.3361   10.1061    0.0000 C   0  0
   12.6024   10.1061    0.0000 C   0  0
   11.8686    9.6858    0.0000 C   0  0
   11.1349   10.1061    0.0000 C   0  0
   10.4011   10.1061    0.0000 C   0  0
    9.6674    9.6858    0.0000 C   0  0
    8.9337   10.1061    0.0000 C   0  0
    8.1999   10.1061    0.0000 C   0  0
    7.4662    9.6858    0.0000 C   0  0
    6.7324   10.1061    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012022

> <Synonyms>
LMGL03012022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012022

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24704

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9846    7.3904    0.0000 C   0  0
   20.2622    6.9745    0.0000 C   0  0  1  0  0  0
   19.5401    7.3904    0.0000 C   0  0
   18.8177    6.9745    0.0000 O   0  0
   18.0956    7.3904    0.0000 C   0  0
   18.0956    8.2251    0.0000 O   0  0
   19.8448    6.2523    0.0000 O   0  0
   19.1226    5.8349    0.0000 C   0  0
   19.1226    5.0000    0.0000 O   0  0
   18.4005    6.2523    0.0000 C   0  0
   17.3734    6.9745    0.0000 C   0  0
   20.9846    8.2244    0.0000 O   0  0
   21.5743    8.8142    0.0000 C   0  0
   21.5743    9.6482    0.0000 C   0  0
   22.2965    8.3971    0.0000 O   0  0
   17.6728    5.8349    0.0000 C   0  0
   16.9449    6.2523    0.0000 C   0  0
   16.2170    5.8349    0.0000 C   0  0
   15.4892    6.2523    0.0000 C   0  0
   14.7613    5.8349    0.0000 C   0  0
   14.0335    6.2523    0.0000 C   0  0
   13.3056    6.2523    0.0000 C   0  0
   12.5778    5.8349    0.0000 C   0  0
   11.8499    6.2523    0.0000 C   0  0
   11.1221    6.2523    0.0000 C   0  0
   10.3942    5.8349    0.0000 C   0  0
    9.6664    6.2523    0.0000 C   0  0
    8.9385    6.2523    0.0000 C   0  0
    8.2106    5.8349    0.0000 C   0  0
    7.4828    6.2523    0.0000 C   0  0
    6.7549    5.8349    0.0000 C   0  0
    6.0271    6.2523    0.0000 C   0  0
    5.2992    5.8349    0.0000 C   0  0
   16.6457    7.3904    0.0000 C   0  0
   15.9178    6.9745    0.0000 C   0  0
   15.1900    7.3904    0.0000 C   0  0
   14.4621    6.9745    0.0000 C   0  0
   13.7343    7.3904    0.0000 C   0  0
   13.0064    6.9745    0.0000 C   0  0
   12.2785    7.3904    0.0000 C   0  0
   11.5507    6.9745    0.0000 C   0  0
   10.8228    7.3904    0.0000 C   0  0
   10.0950    6.9745    0.0000 C   0  0
    9.3671    7.3904    0.0000 C   0  0
    8.6393    6.9745    0.0000 C   0  0
    7.9114    7.3904    0.0000 C   0  0
    7.1836    6.9745    0.0000 C   0  0
    6.4557    7.3904    0.0000 C   0  0
    5.7279    6.9745    0.0000 C   0  0
    5.0000    7.3904    0.0000 C   0  0
   20.8470   10.0652    0.0000 C   0  0
   20.1192    9.6483    0.0000 C   0  0
   19.3913   10.0652    0.0000 C   0  0
   18.6634    9.6483    0.0000 C   0  0
   17.9356   10.0652    0.0000 C   0  0
   17.2077   10.0652    0.0000 C   0  0
   16.4799    9.6483    0.0000 C   0  0
   15.7520   10.0652    0.0000 C   0  0
   15.0242   10.0652    0.0000 C   0  0
   14.2963    9.6483    0.0000 C   0  0
   13.5685   10.0652    0.0000 C   0  0
   12.8406   10.0652    0.0000 C   0  0
   12.1128    9.6483    0.0000 C   0  0
   11.3849   10.0652    0.0000 C   0  0
   10.6570   10.0652    0.0000 C   0  0
    9.9292    9.6483    0.0000 C   0  0
    9.2013   10.0652    0.0000 C   0  0
    8.4735   10.0652    0.0000 C   0  0
    7.7456    9.6483    0.0000 C   0  0
    7.0178   10.0652    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012024

> <Synonyms>
LMGL03012024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24705

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6770    7.3853    0.0000 C   0  0
   20.9561    6.9703    0.0000 C   0  0  1  0  0  0
   20.2356    7.3853    0.0000 C   0  0
   19.5147    6.9703    0.0000 O   0  0
   18.7942    7.3853    0.0000 C   0  0
   18.7942    8.2183    0.0000 O   0  0
   20.5396    6.2497    0.0000 O   0  0
   19.8190    5.8331    0.0000 C   0  0
   19.8190    5.0000    0.0000 O   0  0
   19.0984    6.2497    0.0000 C   0  0
   18.0735    6.9703    0.0000 C   0  0
   21.6770    8.2176    0.0000 O   0  0
   22.2654    8.8061    0.0000 C   0  0
   22.2654    9.6383    0.0000 C   0  0
   22.9862    8.3899    0.0000 O   0  0
   18.3722    5.8331    0.0000 C   0  0
   17.6459    6.2497    0.0000 C   0  0
   16.9196    5.8331    0.0000 C   0  0
   16.1933    6.2497    0.0000 C   0  0
   15.4669    5.8331    0.0000 C   0  0
   14.7406    6.2497    0.0000 C   0  0
   14.0143    5.8331    0.0000 C   0  0
   13.2880    6.2497    0.0000 C   0  0
   12.5617    5.8331    0.0000 C   0  0
   11.8354    5.8331    0.0000 C   0  0
   11.1091    6.2497    0.0000 C   0  0
   10.3828    5.8331    0.0000 C   0  0
    9.6565    5.8331    0.0000 C   0  0
    8.9301    6.2497    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    6.2497    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2497    0.0000 C   0  0
   17.3473    7.3853    0.0000 C   0  0
   16.6210    6.9703    0.0000 C   0  0
   15.8947    7.3853    0.0000 C   0  0
   15.1684    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    6.9703    0.0000 C   0  0
   10.0842    7.3853    0.0000 C   0  0
    9.3579    6.9703    0.0000 C   0  0
    8.6316    7.3853    0.0000 C   0  0
    7.9052    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5397   10.0544    0.0000 C   0  0
   20.8134    9.6384    0.0000 C   0  0
   20.0871   10.0544    0.0000 C   0  0
   19.3608    9.6384    0.0000 C   0  0
   18.6345   10.0544    0.0000 C   0  0
   17.9082   10.0544    0.0000 C   0  0
   17.1818    9.6384    0.0000 C   0  0
   16.4555   10.0544    0.0000 C   0  0
   15.7292   10.0544    0.0000 C   0  0
   15.0029    9.6384    0.0000 C   0  0
   14.2766   10.0544    0.0000 C   0  0
   13.5503   10.0544    0.0000 C   0  0
   12.8240    9.6384    0.0000 C   0  0
   12.0977   10.0544    0.0000 C   0  0
   11.3714   10.0544    0.0000 C   0  0
   10.6450    9.6384    0.0000 C   0  0
    9.9187   10.0544    0.0000 C   0  0
    9.1924   10.0544    0.0000 C   0  0
    8.4661    9.6384    0.0000 C   0  0
    7.7398   10.0544    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012025

> <Synonyms>
LMGL03012025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24706

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6768    7.3853    0.0000 C   0  0
   20.9559    6.9703    0.0000 C   0  0  1  0  0  0
   20.2354    7.3853    0.0000 C   0  0
   19.5145    6.9703    0.0000 O   0  0
   18.7940    7.3853    0.0000 C   0  0
   18.7940    8.2182    0.0000 O   0  0
   20.5394    6.2496    0.0000 O   0  0
   19.8188    5.8331    0.0000 C   0  0
   19.8188    5.0000    0.0000 O   0  0
   19.0982    6.2496    0.0000 C   0  0
   18.0733    6.9703    0.0000 C   0  0
   21.6768    8.2175    0.0000 O   0  0
   22.2652    8.8060    0.0000 C   0  0
   22.2652    9.6382    0.0000 C   0  0
   22.9859    8.3898    0.0000 O   0  0
   18.3720    5.8331    0.0000 C   0  0
   17.6457    6.2496    0.0000 C   0  0
   16.9194    5.8331    0.0000 C   0  0
   16.1931    6.2496    0.0000 C   0  0
   15.4668    5.8331    0.0000 C   0  0
   14.7405    6.2496    0.0000 C   0  0
   14.0142    5.8331    0.0000 C   0  0
   13.2879    6.2496    0.0000 C   0  0
   12.5616    5.8331    0.0000 C   0  0
   11.8353    5.8331    0.0000 C   0  0
   11.1090    6.2496    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    6.2496    0.0000 C   0  0
    8.9301    5.8331    0.0000 C   0  0
    8.2038    6.2496    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2496    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3471    7.3853    0.0000 C   0  0
   16.6208    6.9703    0.0000 C   0  0
   15.8945    7.3853    0.0000 C   0  0
   15.1682    6.9703    0.0000 C   0  0
   14.4419    7.3853    0.0000 C   0  0
   13.7156    6.9703    0.0000 C   0  0
   12.9893    7.3853    0.0000 C   0  0
   12.2630    6.9703    0.0000 C   0  0
   11.5367    7.3853    0.0000 C   0  0
   10.8104    7.3853    0.0000 C   0  0
   10.0841    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    6.9703    0.0000 C   0  0
    7.9052    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5395   10.0544    0.0000 C   0  0
   20.8132    9.6383    0.0000 C   0  0
   20.0869   10.0544    0.0000 C   0  0
   19.3606    9.6383    0.0000 C   0  0
   18.6343   10.0544    0.0000 C   0  0
   17.9080   10.0544    0.0000 C   0  0
   17.1817    9.6383    0.0000 C   0  0
   16.4554   10.0544    0.0000 C   0  0
   15.7291   10.0544    0.0000 C   0  0
   15.0028    9.6383    0.0000 C   0  0
   14.2765   10.0544    0.0000 C   0  0
   13.5502   10.0544    0.0000 C   0  0
   12.8239    9.6383    0.0000 C   0  0
   12.0976   10.0544    0.0000 C   0  0
   11.3713   10.0544    0.0000 C   0  0
   10.6450    9.6383    0.0000 C   0  0
    9.9187   10.0544    0.0000 C   0  0
    9.1924   10.0544    0.0000 C   0  0
    8.4661    9.6383    0.0000 C   0  0
    7.7398   10.0544    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012026

> <Synonyms>
LMGL03012026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012026

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24707

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2118    7.4003    0.0000 C   0  0
   21.4864    6.9827    0.0000 C   0  0  1  0  0  0
   20.7614    7.4003    0.0000 C   0  0
   20.0360    6.9827    0.0000 O   0  0
   19.3109    7.4003    0.0000 C   0  0
   19.3109    8.2384    0.0000 O   0  0
   21.0673    6.2575    0.0000 O   0  0
   20.3421    5.8384    0.0000 C   0  0
   20.3421    5.0000    0.0000 O   0  0
   19.6171    6.2575    0.0000 C   0  0
   18.5857    6.9827    0.0000 C   0  0
   22.2118    8.2377    0.0000 O   0  0
   22.8039    8.8299    0.0000 C   0  0
   22.8039    9.6673    0.0000 C   0  0
   23.5292    8.4111    0.0000 O   0  0
   18.8863    5.8384    0.0000 C   0  0
   18.1554    6.2575    0.0000 C   0  0
   17.4246    5.8384    0.0000 C   0  0
   16.6937    6.2575    0.0000 C   0  0
   15.9629    5.8384    0.0000 C   0  0
   15.2320    5.8384    0.0000 C   0  0
   14.5011    6.2575    0.0000 C   0  0
   13.7703    5.8384    0.0000 C   0  0
   13.0394    5.8384    0.0000 C   0  0
   12.3086    6.2575    0.0000 C   0  0
   11.5777    5.8384    0.0000 C   0  0
   10.8469    5.8384    0.0000 C   0  0
   10.1160    6.2575    0.0000 C   0  0
    9.3851    5.8384    0.0000 C   0  0
    8.6543    5.8384    0.0000 C   0  0
    7.9234    6.2575    0.0000 C   0  0
    7.1926    5.8384    0.0000 C   0  0
    6.4617    6.2575    0.0000 C   0  0
    5.7309    5.8384    0.0000 C   0  0
    5.0000    6.2575    0.0000 C   0  0
   17.8550    7.4003    0.0000 C   0  0
   17.1241    6.9827    0.0000 C   0  0
   16.3933    7.4003    0.0000 C   0  0
   15.6624    6.9827    0.0000 C   0  0
   14.9315    7.4003    0.0000 C   0  0
   14.2007    6.9827    0.0000 C   0  0
   13.4698    7.4003    0.0000 C   0  0
   12.7390    6.9827    0.0000 C   0  0
   12.0081    7.4003    0.0000 C   0  0
   11.2773    6.9827    0.0000 C   0  0
   10.5464    7.4003    0.0000 C   0  0
    9.8155    6.9827    0.0000 C   0  0
    9.0847    7.4003    0.0000 C   0  0
    8.3538    6.9827    0.0000 C   0  0
   22.0736   10.0861    0.0000 C   0  0
   21.3428    9.6674    0.0000 C   0  0
   20.6119    9.6674    0.0000 C   0  0
   19.8811   10.0861    0.0000 C   0  0
   19.1502    9.6674    0.0000 C   0  0
   18.4194    9.6674    0.0000 C   0  0
   17.6885   10.0861    0.0000 C   0  0
   16.9576    9.6674    0.0000 C   0  0
   16.2268    9.6674    0.0000 C   0  0
   15.4959   10.0861    0.0000 C   0  0
   14.7651    9.6674    0.0000 C   0  0
   14.0342    9.6674    0.0000 C   0  0
   13.3034   10.0861    0.0000 C   0  0
   12.5725    9.6674    0.0000 C   0  0
   11.8416    9.6674    0.0000 C   0  0
   11.1108   10.0861    0.0000 C   0  0
   10.3799    9.6674    0.0000 C   0  0
    9.6491    9.6674    0.0000 C   0  0
    8.9182   10.0861    0.0000 C   0  0
    8.1874    9.6674    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012027

> <Synonyms>
LMGL03012027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24708

> <Molecular_Formula>
C63H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.76764

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.1779    7.3955    0.0000 C   0  0
   21.4539    6.9787    0.0000 C   0  0  1  0  0  0
   20.7303    7.3955    0.0000 C   0  0
   20.0063    6.9787    0.0000 O   0  0
   19.2827    7.3955    0.0000 C   0  0
   19.2827    8.2320    0.0000 O   0  0
   21.0356    6.2550    0.0000 O   0  0
   20.3119    5.8367    0.0000 C   0  0
   20.3119    5.0000    0.0000 O   0  0
   19.5882    6.2550    0.0000 C   0  0
   18.5590    6.9787    0.0000 C   0  0
   22.1779    8.2313    0.0000 O   0  0
   22.7688    8.8223    0.0000 C   0  0
   22.7688    9.6581    0.0000 C   0  0
   23.4927    8.4044    0.0000 O   0  0
   18.8589    5.8367    0.0000 C   0  0
   18.1295    6.2550    0.0000 C   0  0
   17.4001    5.8367    0.0000 C   0  0
   16.6707    6.2550    0.0000 C   0  0
   15.9413    5.8367    0.0000 C   0  0
   15.2118    6.2550    0.0000 C   0  0
   14.4824    5.8367    0.0000 C   0  0
   13.7530    6.2550    0.0000 C   0  0
   13.0236    5.8367    0.0000 C   0  0
   12.2942    6.2550    0.0000 C   0  0
   11.5648    5.8367    0.0000 C   0  0
   10.8353    5.8367    0.0000 C   0  0
   10.1059    6.2550    0.0000 C   0  0
    9.3765    5.8367    0.0000 C   0  0
    8.6471    5.8367    0.0000 C   0  0
    7.9177    6.2550    0.0000 C   0  0
    7.1883    5.8367    0.0000 C   0  0
    6.4588    6.2550    0.0000 C   0  0
    5.7294    5.8367    0.0000 C   0  0
    5.0000    6.2550    0.0000 C   0  0
   17.8296    7.3955    0.0000 C   0  0
   17.1002    6.9787    0.0000 C   0  0
   16.3708    7.3955    0.0000 C   0  0
   15.6414    6.9787    0.0000 C   0  0
   14.9120    7.3955    0.0000 C   0  0
   14.1826    6.9787    0.0000 C   0  0
   13.4531    7.3955    0.0000 C   0  0
   12.7237    7.3955    0.0000 C   0  0
   11.9943    6.9787    0.0000 C   0  0
   11.2649    7.3955    0.0000 C   0  0
   10.5355    6.9787    0.0000 C   0  0
    9.8060    7.3955    0.0000 C   0  0
    9.0766    6.9787    0.0000 C   0  0
    8.3472    7.3955    0.0000 C   0  0
   22.0400   10.0760    0.0000 C   0  0
   21.3106    9.6582    0.0000 C   0  0
   20.5812    9.6582    0.0000 C   0  0
   19.8517   10.0760    0.0000 C   0  0
   19.1223    9.6582    0.0000 C   0  0
   18.3929    9.6582    0.0000 C   0  0
   17.6635   10.0760    0.0000 C   0  0
   16.9341    9.6582    0.0000 C   0  0
   16.2047    9.6582    0.0000 C   0  0
   15.4752   10.0760    0.0000 C   0  0
   14.7458    9.6582    0.0000 C   0  0
   14.0164    9.6582    0.0000 C   0  0
   13.2870   10.0760    0.0000 C   0  0
   12.5576    9.6582    0.0000 C   0  0
   11.8282    9.6582    0.0000 C   0  0
   11.0987   10.0760    0.0000 C   0  0
   10.3693    9.6582    0.0000 C   0  0
    9.6399    9.6582    0.0000 C   0  0
    8.9105   10.0760    0.0000 C   0  0
    8.1811    9.6582    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012028

> <Synonyms>
LMGL03012028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012028

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24709

> <Molecular_Formula>
C63H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1736    7.3949    0.0000 C   0  0
   21.4498    6.9783    0.0000 C   0  0  1  0  0  0
   20.7264    7.3949    0.0000 C   0  0
   20.0026    6.9783    0.0000 O   0  0
   19.2792    7.3949    0.0000 C   0  0
   19.2792    8.2312    0.0000 O   0  0
   21.0317    6.2547    0.0000 O   0  0
   20.3081    5.8365    0.0000 C   0  0
   20.3081    5.0000    0.0000 O   0  0
   19.5846    6.2547    0.0000 C   0  0
   18.5556    6.9783    0.0000 C   0  0
   22.1736    8.2305    0.0000 O   0  0
   22.7644    8.8214    0.0000 C   0  0
   22.7644    9.6570    0.0000 C   0  0
   23.4881    8.4035    0.0000 O   0  0
   18.8555    5.8365    0.0000 C   0  0
   18.1263    6.2547    0.0000 C   0  0
   17.3970    5.8365    0.0000 C   0  0
   16.6678    6.2547    0.0000 C   0  0
   15.9385    5.8365    0.0000 C   0  0
   15.2093    6.2547    0.0000 C   0  0
   14.4801    5.8365    0.0000 C   0  0
   13.7508    6.2547    0.0000 C   0  0
   13.0216    6.2547    0.0000 C   0  0
   12.2924    5.8365    0.0000 C   0  0
   11.5631    6.2547    0.0000 C   0  0
   10.8339    6.2547    0.0000 C   0  0
   10.1047    5.8365    0.0000 C   0  0
    9.3754    6.2547    0.0000 C   0  0
    8.6462    6.2547    0.0000 C   0  0
    7.9169    5.8365    0.0000 C   0  0
    7.1877    6.2547    0.0000 C   0  0
    6.4585    5.8365    0.0000 C   0  0
    5.7292    6.2547    0.0000 C   0  0
    5.0000    5.8365    0.0000 C   0  0
   17.8265    7.3949    0.0000 C   0  0
   17.0972    6.9783    0.0000 C   0  0
   16.3680    7.3949    0.0000 C   0  0
   15.6387    6.9783    0.0000 C   0  0
   14.9095    7.3949    0.0000 C   0  0
   14.1803    6.9783    0.0000 C   0  0
   13.4510    7.3949    0.0000 C   0  0
   12.7218    6.9783    0.0000 C   0  0
   11.9926    7.3949    0.0000 C   0  0
   11.2633    6.9783    0.0000 C   0  0
   10.5341    7.3949    0.0000 C   0  0
    9.8049    6.9783    0.0000 C   0  0
    9.0756    7.3949    0.0000 C   0  0
    8.3464    6.9783    0.0000 C   0  0
    7.6171    7.3949    0.0000 C   0  0
   22.0358   10.0748    0.0000 C   0  0
   21.3065    9.6571    0.0000 C   0  0
   20.5773    9.6571    0.0000 C   0  0
   19.8481   10.0748    0.0000 C   0  0
   19.1188    9.6571    0.0000 C   0  0
   18.3896    9.6571    0.0000 C   0  0
   17.6604   10.0748    0.0000 C   0  0
   16.9311    9.6571    0.0000 C   0  0
   16.2019    9.6571    0.0000 C   0  0
   15.4726   10.0748    0.0000 C   0  0
   14.7434    9.6571    0.0000 C   0  0
   14.0142    9.6571    0.0000 C   0  0
   13.2849   10.0748    0.0000 C   0  0
   12.5557    9.6571    0.0000 C   0  0
   11.8265    9.6571    0.0000 C   0  0
   11.0972   10.0748    0.0000 C   0  0
   10.3680    9.6571    0.0000 C   0  0
    9.6388    9.6571    0.0000 C   0  0
    8.9095   10.0748    0.0000 C   0  0
    8.1803    9.6571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012029

> <Synonyms>
LMGL03012029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24710

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1403    7.3903    0.0000 C   0  0
   21.4180    6.9744    0.0000 C   0  0  1  0  0  0
   20.6959    7.3903    0.0000 C   0  0
   19.9735    6.9744    0.0000 O   0  0
   19.2515    7.3903    0.0000 C   0  0
   19.2515    8.2250    0.0000 O   0  0
   21.0006    6.2523    0.0000 O   0  0
   20.2784    5.8349    0.0000 C   0  0
   20.2784    5.0000    0.0000 O   0  0
   19.5564    6.2523    0.0000 C   0  0
   18.5293    6.9744    0.0000 C   0  0
   22.1403    8.2243    0.0000 O   0  0
   22.7300    8.8140    0.0000 C   0  0
   22.7300    9.6480    0.0000 C   0  0
   23.4522    8.3969    0.0000 O   0  0
   18.8286    5.8349    0.0000 C   0  0
   18.1008    6.2523    0.0000 C   0  0
   17.3730    5.8349    0.0000 C   0  0
   16.6452    6.2523    0.0000 C   0  0
   15.9173    5.8349    0.0000 C   0  0
   15.1895    6.2523    0.0000 C   0  0
   14.4617    5.8349    0.0000 C   0  0
   13.7339    6.2523    0.0000 C   0  0
   13.0060    5.8349    0.0000 C   0  0
   12.2782    6.2523    0.0000 C   0  0
   11.5504    5.8349    0.0000 C   0  0
   10.8226    5.8349    0.0000 C   0  0
   10.0948    6.2523    0.0000 C   0  0
    9.3669    5.8349    0.0000 C   0  0
    8.6391    6.2523    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1835    6.2523    0.0000 C   0  0
    6.4556    5.8349    0.0000 C   0  0
    5.7278    6.2523    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.8016    7.3903    0.0000 C   0  0
   17.0738    6.9744    0.0000 C   0  0
   16.3459    7.3903    0.0000 C   0  0
   15.6181    6.9744    0.0000 C   0  0
   14.8903    7.3903    0.0000 C   0  0
   14.1625    6.9744    0.0000 C   0  0
   13.4347    7.3903    0.0000 C   0  0
   12.7068    7.3903    0.0000 C   0  0
   11.9790    6.9744    0.0000 C   0  0
   11.2512    7.3903    0.0000 C   0  0
   10.5234    6.9744    0.0000 C   0  0
    9.7955    7.3903    0.0000 C   0  0
    9.0677    6.9744    0.0000 C   0  0
    8.3399    7.3903    0.0000 C   0  0
    7.6121    6.9744    0.0000 C   0  0
   22.0027   10.0649    0.0000 C   0  0
   21.2749    9.6481    0.0000 C   0  0
   20.5471    9.6481    0.0000 C   0  0
   19.8193   10.0649    0.0000 C   0  0
   19.0915    9.6481    0.0000 C   0  0
   18.3636    9.6481    0.0000 C   0  0
   17.6358   10.0649    0.0000 C   0  0
   16.9080    9.6481    0.0000 C   0  0
   16.1802    9.6481    0.0000 C   0  0
   15.4523   10.0649    0.0000 C   0  0
   14.7245    9.6481    0.0000 C   0  0
   13.9967    9.6481    0.0000 C   0  0
   13.2689   10.0649    0.0000 C   0  0
   12.5411    9.6481    0.0000 C   0  0
   11.8132    9.6481    0.0000 C   0  0
   11.0854   10.0649    0.0000 C   0  0
   10.3576    9.6481    0.0000 C   0  0
    9.6298    9.6481    0.0000 C   0  0
    8.9019   10.0649    0.0000 C   0  0
    8.1741    9.6481    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012030

> <Synonyms>
LMGL03012030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012030

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24711

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1401    7.3903    0.0000 C   0  0
   21.4177    6.9744    0.0000 C   0  0  1  0  0  0
   20.6957    7.3903    0.0000 C   0  0
   19.9733    6.9744    0.0000 O   0  0
   19.2513    7.3903    0.0000 C   0  0
   19.2513    8.2249    0.0000 O   0  0
   21.0004    6.2522    0.0000 O   0  0
   20.2782    5.8349    0.0000 C   0  0
   20.2782    5.0000    0.0000 O   0  0
   19.5562    6.2522    0.0000 C   0  0
   18.5291    6.9744    0.0000 C   0  0
   22.1401    8.2242    0.0000 O   0  0
   22.7297    8.8139    0.0000 C   0  0
   22.7297    9.6479    0.0000 C   0  0
   23.4520    8.3969    0.0000 O   0  0
   18.8285    5.8349    0.0000 C   0  0
   18.1006    6.2522    0.0000 C   0  0
   17.3728    5.8349    0.0000 C   0  0
   16.6450    6.2522    0.0000 C   0  0
   15.9172    5.8349    0.0000 C   0  0
   15.1894    6.2522    0.0000 C   0  0
   14.4616    5.8349    0.0000 C   0  0
   13.7338    6.2522    0.0000 C   0  0
   13.0059    5.8349    0.0000 C   0  0
   12.2781    6.2522    0.0000 C   0  0
   11.5503    5.8349    0.0000 C   0  0
   10.8225    6.2522    0.0000 C   0  0
   10.0947    5.8349    0.0000 C   0  0
    9.3669    6.2522    0.0000 C   0  0
    8.6391    5.8349    0.0000 C   0  0
    7.9113    6.2522    0.0000 C   0  0
    7.1834    5.8349    0.0000 C   0  0
    6.4556    6.2522    0.0000 C   0  0
    5.7278    5.8349    0.0000 C   0  0
    5.0000    6.2522    0.0000 C   0  0
   17.8014    7.3903    0.0000 C   0  0
   17.0736    6.9744    0.0000 C   0  0
   16.3458    7.3903    0.0000 C   0  0
   15.6180    6.9744    0.0000 C   0  0
   14.8902    7.3903    0.0000 C   0  0
   14.1624    6.9744    0.0000 C   0  0
   13.4345    7.3903    0.0000 C   0  0
   12.7067    7.3903    0.0000 C   0  0
   11.9789    6.9744    0.0000 C   0  0
   11.2511    7.3903    0.0000 C   0  0
   10.5233    7.3903    0.0000 C   0  0
    9.7955    6.9744    0.0000 C   0  0
    9.0677    7.3903    0.0000 C   0  0
    8.3399    6.9744    0.0000 C   0  0
    7.6120    7.3903    0.0000 C   0  0
   22.0025   10.0649    0.0000 C   0  0
   21.2747    9.6480    0.0000 C   0  0
   20.5469    9.6480    0.0000 C   0  0
   19.8191   10.0649    0.0000 C   0  0
   19.0913    9.6480    0.0000 C   0  0
   18.3635    9.6480    0.0000 C   0  0
   17.6356   10.0649    0.0000 C   0  0
   16.9078    9.6480    0.0000 C   0  0
   16.1800    9.6480    0.0000 C   0  0
   15.4522   10.0649    0.0000 C   0  0
   14.7244    9.6480    0.0000 C   0  0
   13.9966    9.6480    0.0000 C   0  0
   13.2688   10.0649    0.0000 C   0  0
   12.5410    9.6480    0.0000 C   0  0
   11.8131    9.6480    0.0000 C   0  0
   11.0853   10.0649    0.0000 C   0  0
   10.3575    9.6480    0.0000 C   0  0
    9.6297    9.6480    0.0000 C   0  0
    8.9019   10.0649    0.0000 C   0  0
    8.1741    9.6480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012031

> <Synonyms>
LMGL03012031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24712

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3500    7.3812    0.0000 C   0  0
   20.6304    6.9669    0.0000 C   0  0  1  0  0  0
   19.9110    7.3812    0.0000 C   0  0
   19.1914    6.9669    0.0000 O   0  0
   18.4721    7.3812    0.0000 C   0  0
   18.4721    8.2127    0.0000 O   0  0
   20.2146    6.2475    0.0000 O   0  0
   19.4952    5.8317    0.0000 C   0  0
   19.4952    5.0000    0.0000 O   0  0
   18.7758    6.2475    0.0000 C   0  0
   17.7527    6.9669    0.0000 C   0  0
   21.3500    8.2120    0.0000 O   0  0
   21.9374    8.7995    0.0000 C   0  0
   21.9374    9.6302    0.0000 C   0  0
   22.6569    8.3840    0.0000 O   0  0
   18.0509    5.8317    0.0000 C   0  0
   17.3258    6.2475    0.0000 C   0  0
   16.6008    5.8317    0.0000 C   0  0
   15.8757    6.2475    0.0000 C   0  0
   15.1507    5.8317    0.0000 C   0  0
   14.4256    6.2475    0.0000 C   0  0
   13.7006    5.8317    0.0000 C   0  0
   12.9755    6.2475    0.0000 C   0  0
   12.2505    5.8317    0.0000 C   0  0
   11.5254    6.2475    0.0000 C   0  0
   10.8004    5.8317    0.0000 C   0  0
   10.0753    6.2475    0.0000 C   0  0
    9.3503    5.8317    0.0000 C   0  0
    8.6252    6.2475    0.0000 C   0  0
    7.9002    5.8317    0.0000 C   0  0
    7.1751    6.2475    0.0000 C   0  0
    6.4501    5.8317    0.0000 C   0  0
    5.7250    6.2475    0.0000 C   0  0
    5.0000    5.8317    0.0000 C   0  0
   17.0278    7.3812    0.0000 C   0  0
   16.3027    6.9669    0.0000 C   0  0
   15.5777    7.3812    0.0000 C   0  0
   14.8526    6.9669    0.0000 C   0  0
   14.1276    7.3812    0.0000 C   0  0
   13.4025    6.9669    0.0000 C   0  0
   12.6775    7.3812    0.0000 C   0  0
   11.9524    6.9669    0.0000 C   0  0
   11.2274    7.3812    0.0000 C   0  0
   10.5023    6.9669    0.0000 C   0  0
    9.7773    7.3812    0.0000 C   0  0
    9.0522    6.9669    0.0000 C   0  0
    8.3272    7.3812    0.0000 C   0  0
    7.6021    6.9669    0.0000 C   0  0
    6.8771    7.3812    0.0000 C   0  0
    6.1520    6.9669    0.0000 C   0  0
   21.2129   10.0456    0.0000 C   0  0
   20.4879    9.6303    0.0000 C   0  0
   19.7628    9.6303    0.0000 C   0  0
   19.0378   10.0456    0.0000 C   0  0
   18.3127    9.6303    0.0000 C   0  0
   17.5877    9.6303    0.0000 C   0  0
   16.8626   10.0456    0.0000 C   0  0
   16.1376    9.6303    0.0000 C   0  0
   15.4125    9.6303    0.0000 C   0  0
   14.6875   10.0456    0.0000 C   0  0
   13.9624    9.6303    0.0000 C   0  0
   13.2374    9.6303    0.0000 C   0  0
   12.5123   10.0456    0.0000 C   0  0
   11.7873    9.6303    0.0000 C   0  0
   11.0622    9.6303    0.0000 C   0  0
   10.3372   10.0456    0.0000 C   0  0
    9.6121    9.6303    0.0000 C   0  0
    8.8871    9.6303    0.0000 C   0  0
    8.1620   10.0456    0.0000 C   0  0
    7.4370    9.6303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012032

> <Synonyms>
LMGL03012032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24713

> <Molecular_Formula>
C64H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8123    7.4097    0.0000 C   0  0
   20.0841    6.9905    0.0000 C   0  0  1  0  0  0
   19.3561    7.4097    0.0000 C   0  0
   18.6279    6.9905    0.0000 O   0  0
   17.9000    7.4097    0.0000 C   0  0
   17.9000    8.2512    0.0000 O   0  0
   19.6633    6.2625    0.0000 O   0  0
   18.9353    5.8417    0.0000 C   0  0
   18.9353    5.0000    0.0000 O   0  0
   18.2073    6.2625    0.0000 C   0  0
   17.1719    6.9905    0.0000 C   0  0
   20.8123    8.2505    0.0000 O   0  0
   21.4068    8.8450    0.0000 C   0  0
   21.4068    9.6858    0.0000 C   0  0
   22.1349    8.4246    0.0000 O   0  0
   17.4737    5.8417    0.0000 C   0  0
   16.7399    6.2625    0.0000 C   0  0
   16.0062    5.8417    0.0000 C   0  0
   15.2724    5.8417    0.0000 C   0  0
   14.5387    6.2625    0.0000 C   0  0
   13.8049    5.8417    0.0000 C   0  0
   13.0712    5.8417    0.0000 C   0  0
   12.3375    6.2625    0.0000 C   0  0
   11.6037    5.8417    0.0000 C   0  0
   10.8700    5.8417    0.0000 C   0  0
   10.1362    6.2625    0.0000 C   0  0
    9.4025    5.8417    0.0000 C   0  0
    8.6687    5.8417    0.0000 C   0  0
    7.9350    6.2625    0.0000 C   0  0
    7.2012    5.8417    0.0000 C   0  0
    6.4675    5.8417    0.0000 C   0  0
    5.7337    6.2625    0.0000 C   0  0
    5.0000    5.8417    0.0000 C   0  0
   16.4383    7.4097    0.0000 C   0  0
   15.7045    6.9905    0.0000 C   0  0
   14.9708    7.4097    0.0000 C   0  0
   14.2370    6.9905    0.0000 C   0  0
   13.5033    7.4097    0.0000 C   0  0
   12.7696    6.9905    0.0000 C   0  0
   12.0358    7.4097    0.0000 C   0  0
   11.3021    7.4097    0.0000 C   0  0
   10.5683    6.9905    0.0000 C   0  0
    9.8346    7.4097    0.0000 C   0  0
    9.1008    6.9905    0.0000 C   0  0
    8.3671    7.4097    0.0000 C   0  0
    7.6333    6.9905    0.0000 C   0  0
    6.8996    7.4097    0.0000 C   0  0
    6.1658    6.9905    0.0000 C   0  0
    5.4321    7.4097    0.0000 C   0  0
   20.6736   10.1062    0.0000 C   0  0
   19.9399    9.6859    0.0000 C   0  0
   19.2061    9.6859    0.0000 C   0  0
   18.4724   10.1062    0.0000 C   0  0
   17.7386    9.6859    0.0000 C   0  0
   17.0049    9.6859    0.0000 C   0  0
   16.2711   10.1062    0.0000 C   0  0
   15.5374    9.6859    0.0000 C   0  0
   14.8037    9.6859    0.0000 C   0  0
   14.0699   10.1062    0.0000 C   0  0
   13.3362    9.6859    0.0000 C   0  0
   12.6024    9.6859    0.0000 C   0  0
   11.8687   10.1062    0.0000 C   0  0
   11.1349    9.6859    0.0000 C   0  0
   10.4012    9.6859    0.0000 C   0  0
    9.6674   10.1062    0.0000 C   0  0
    8.9337    9.6859    0.0000 C   0  0
    8.1999    9.6859    0.0000 C   0  0
    7.4662   10.1062    0.0000 C   0  0
    6.7325    9.6859    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012033

> <Synonyms>
LMGL03012033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012033

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24714

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8121    7.4097    0.0000 C   0  0
   20.0839    6.9905    0.0000 C   0  0  1  0  0  0
   19.3559    7.4097    0.0000 C   0  0
   18.6277    6.9905    0.0000 O   0  0
   17.8998    7.4097    0.0000 C   0  0
   17.8998    8.2512    0.0000 O   0  0
   19.6631    6.2624    0.0000 O   0  0
   18.9351    5.8417    0.0000 C   0  0
   18.9351    5.0000    0.0000 O   0  0
   18.2071    6.2624    0.0000 C   0  0
   17.1718    6.9905    0.0000 C   0  0
   20.8121    8.2505    0.0000 O   0  0
   21.4065    8.8450    0.0000 C   0  0
   21.4065    9.6857    0.0000 C   0  0
   22.1347    8.4245    0.0000 O   0  0
   17.4735    5.8417    0.0000 C   0  0
   16.7398    6.2624    0.0000 C   0  0
   16.0060    5.8417    0.0000 C   0  0
   15.2723    5.8417    0.0000 C   0  0
   14.5386    6.2624    0.0000 C   0  0
   13.8048    5.8417    0.0000 C   0  0
   13.0711    5.8417    0.0000 C   0  0
   12.3374    6.2624    0.0000 C   0  0
   11.6036    5.8417    0.0000 C   0  0
   10.8699    5.8417    0.0000 C   0  0
   10.1362    6.2624    0.0000 C   0  0
    9.4024    5.8417    0.0000 C   0  0
    8.6687    5.8417    0.0000 C   0  0
    7.9349    6.2624    0.0000 C   0  0
    7.2012    5.8417    0.0000 C   0  0
    6.4675    6.2624    0.0000 C   0  0
    5.7337    5.8417    0.0000 C   0  0
    5.0000    6.2624    0.0000 C   0  0
   16.4381    7.4097    0.0000 C   0  0
   15.7044    6.9905    0.0000 C   0  0
   14.9707    7.4097    0.0000 C   0  0
   14.2369    6.9905    0.0000 C   0  0
   13.5032    7.4097    0.0000 C   0  0
   12.7694    6.9905    0.0000 C   0  0
   12.0357    7.4097    0.0000 C   0  0
   11.3020    7.4097    0.0000 C   0  0
   10.5682    6.9905    0.0000 C   0  0
    9.8345    7.4097    0.0000 C   0  0
    9.1008    7.4097    0.0000 C   0  0
    8.3670    6.9905    0.0000 C   0  0
    7.6333    7.4097    0.0000 C   0  0
    6.8996    6.9905    0.0000 C   0  0
    6.1658    7.4097    0.0000 C   0  0
    5.4321    6.9905    0.0000 C   0  0
   20.6734   10.1061    0.0000 C   0  0
   19.9397    9.6858    0.0000 C   0  0
   19.2059    9.6858    0.0000 C   0  0
   18.4722   10.1061    0.0000 C   0  0
   17.7385    9.6858    0.0000 C   0  0
   17.0047    9.6858    0.0000 C   0  0
   16.2710   10.1061    0.0000 C   0  0
   15.5373    9.6858    0.0000 C   0  0
   14.8035    9.6858    0.0000 C   0  0
   14.0698   10.1061    0.0000 C   0  0
   13.3361    9.6858    0.0000 C   0  0
   12.6023    9.6858    0.0000 C   0  0
   11.8686   10.1061    0.0000 C   0  0
   11.1348    9.6858    0.0000 C   0  0
   10.4011    9.6858    0.0000 C   0  0
    9.6674   10.1061    0.0000 C   0  0
    8.9336    9.6858    0.0000 C   0  0
    8.1999    9.6858    0.0000 C   0  0
    7.4662   10.1061    0.0000 C   0  0
    6.7324    9.6858    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012034

> <Synonyms>
LMGL03012034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012034

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24715

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8119    7.4097    0.0000 C   0  0
   20.0837    6.9904    0.0000 C   0  0  1  0  0  0
   19.3558    7.4097    0.0000 C   0  0
   18.6275    6.9904    0.0000 O   0  0
   17.8996    7.4097    0.0000 C   0  0
   17.8996    8.2511    0.0000 O   0  0
   19.6629    6.2624    0.0000 O   0  0
   18.9349    5.8416    0.0000 C   0  0
   18.9349    5.0000    0.0000 O   0  0
   18.2070    6.2624    0.0000 C   0  0
   17.1716    6.9904    0.0000 C   0  0
   20.8119    8.2504    0.0000 O   0  0
   21.4063    8.8449    0.0000 C   0  0
   21.4063    9.6857    0.0000 C   0  0
   22.1344    8.4245    0.0000 O   0  0
   17.4733    5.8416    0.0000 C   0  0
   16.7396    6.2624    0.0000 C   0  0
   16.0059    5.8416    0.0000 C   0  0
   15.2722    6.2624    0.0000 C   0  0
   14.5384    5.8416    0.0000 C   0  0
   13.8047    6.2624    0.0000 C   0  0
   13.0710    6.2624    0.0000 C   0  0
   12.3373    5.8416    0.0000 C   0  0
   11.6035    6.2624    0.0000 C   0  0
   10.8698    6.2624    0.0000 C   0  0
   10.1361    5.8416    0.0000 C   0  0
    9.4024    6.2624    0.0000 C   0  0
    8.6686    6.2624    0.0000 C   0  0
    7.9349    5.8416    0.0000 C   0  0
    7.2012    6.2624    0.0000 C   0  0
    6.4675    5.8416    0.0000 C   0  0
    5.7337    6.2624    0.0000 C   0  0
    5.0000    5.8416    0.0000 C   0  0
   16.4380    7.4097    0.0000 C   0  0
   15.7042    6.9904    0.0000 C   0  0
   14.9705    7.4097    0.0000 C   0  0
   14.2368    6.9904    0.0000 C   0  0
   13.5031    7.4097    0.0000 C   0  0
   12.7693    6.9904    0.0000 C   0  0
   12.0356    7.4097    0.0000 C   0  0
   11.3019    7.4097    0.0000 C   0  0
   10.5682    6.9904    0.0000 C   0  0
    9.8344    7.4097    0.0000 C   0  0
    9.1007    7.4097    0.0000 C   0  0
    8.3670    6.9904    0.0000 C   0  0
    7.6333    7.4097    0.0000 C   0  0
    6.8995    7.4097    0.0000 C   0  0
    6.1658    6.9904    0.0000 C   0  0
    5.4321    7.4097    0.0000 C   0  0
   20.6732   10.1060    0.0000 C   0  0
   19.9395    9.6858    0.0000 C   0  0
   19.2058    9.6858    0.0000 C   0  0
   18.4720   10.1060    0.0000 C   0  0
   17.7383    9.6858    0.0000 C   0  0
   17.0046    9.6858    0.0000 C   0  0
   16.2708   10.1060    0.0000 C   0  0
   15.5371    9.6858    0.0000 C   0  0
   14.8034    9.6858    0.0000 C   0  0
   14.0697   10.1060    0.0000 C   0  0
   13.3359    9.6858    0.0000 C   0  0
   12.6022    9.6858    0.0000 C   0  0
   11.8685   10.1060    0.0000 C   0  0
   11.1348    9.6858    0.0000 C   0  0
   10.4010    9.6858    0.0000 C   0  0
    9.6673   10.1060    0.0000 C   0  0
    8.9336    9.6858    0.0000 C   0  0
    8.1999    9.6858    0.0000 C   0  0
    7.4661   10.1060    0.0000 C   0  0
    6.7324    9.6858    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012035

> <Synonyms>
LMGL03012035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012035

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24716

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.9845    7.3904    0.0000 C   0  0
   20.2621    6.9745    0.0000 C   0  0  1  0  0  0
   19.5400    7.3904    0.0000 C   0  0
   18.8176    6.9745    0.0000 O   0  0
   18.0956    7.3904    0.0000 C   0  0
   18.0956    8.2251    0.0000 O   0  0
   19.8447    6.2523    0.0000 O   0  0
   19.1225    5.8349    0.0000 C   0  0
   19.1225    5.0000    0.0000 O   0  0
   18.4004    6.2523    0.0000 C   0  0
   17.3734    6.9745    0.0000 C   0  0
   20.9845    8.2244    0.0000 O   0  0
   21.5742    8.8141    0.0000 C   0  0
   21.5742    9.6481    0.0000 C   0  0
   22.2965    8.3970    0.0000 O   0  0
   17.6727    5.8349    0.0000 C   0  0
   16.9448    6.2523    0.0000 C   0  0
   16.2170    5.8349    0.0000 C   0  0
   15.4891    6.2523    0.0000 C   0  0
   14.7613    5.8349    0.0000 C   0  0
   14.0334    6.2523    0.0000 C   0  0
   13.3056    5.8349    0.0000 C   0  0
   12.5777    6.2523    0.0000 C   0  0
   11.8499    5.8349    0.0000 C   0  0
   11.1220    5.8349    0.0000 C   0  0
   10.3942    6.2523    0.0000 C   0  0
    9.6663    5.8349    0.0000 C   0  0
    8.9385    5.8349    0.0000 C   0  0
    8.2106    6.2523    0.0000 C   0  0
    7.4828    5.8349    0.0000 C   0  0
    6.7549    6.2523    0.0000 C   0  0
    6.0271    5.8349    0.0000 C   0  0
    5.2992    6.2523    0.0000 C   0  0
   16.6456    7.3904    0.0000 C   0  0
   15.9178    6.9745    0.0000 C   0  0
   15.1899    7.3904    0.0000 C   0  0
   14.4621    6.9745    0.0000 C   0  0
   13.7342    7.3904    0.0000 C   0  0
   13.0064    6.9745    0.0000 C   0  0
   12.2785    7.3904    0.0000 C   0  0
   11.5507    6.9745    0.0000 C   0  0
   10.8228    7.3904    0.0000 C   0  0
   10.0950    6.9745    0.0000 C   0  0
    9.3671    7.3904    0.0000 C   0  0
    8.6393    6.9745    0.0000 C   0  0
    7.9114    7.3904    0.0000 C   0  0
    7.1836    6.9745    0.0000 C   0  0
    6.4557    7.3904    0.0000 C   0  0
    5.7279    6.9745    0.0000 C   0  0
    5.0000    7.3904    0.0000 C   0  0
   20.8469   10.0651    0.0000 C   0  0
   20.1191    9.6482    0.0000 C   0  0
   19.3912    9.6482    0.0000 C   0  0
   18.6634   10.0651    0.0000 C   0  0
   17.9355    9.6482    0.0000 C   0  0
   17.2077    9.6482    0.0000 C   0  0
   16.4798   10.0651    0.0000 C   0  0
   15.7520    9.6482    0.0000 C   0  0
   15.0241    9.6482    0.0000 C   0  0
   14.2963   10.0651    0.0000 C   0  0
   13.5684    9.6482    0.0000 C   0  0
   12.8406    9.6482    0.0000 C   0  0
   12.1127   10.0651    0.0000 C   0  0
   11.3849    9.6482    0.0000 C   0  0
   10.6570    9.6482    0.0000 C   0  0
    9.9292   10.0651    0.0000 C   0  0
    9.2013    9.6482    0.0000 C   0  0
    8.4735    9.6482    0.0000 C   0  0
    7.7456   10.0651    0.0000 C   0  0
    7.0178    9.6482    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012036

> <Synonyms>
LMGL03012036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24717

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6769    7.3853    0.0000 C   0  0
   20.9561    6.9703    0.0000 C   0  0  1  0  0  0
   20.2355    7.3853    0.0000 C   0  0
   19.5147    6.9703    0.0000 O   0  0
   18.7941    7.3853    0.0000 C   0  0
   18.7941    8.2182    0.0000 O   0  0
   20.5396    6.2497    0.0000 O   0  0
   19.8189    5.8331    0.0000 C   0  0
   19.8189    5.0000    0.0000 O   0  0
   19.0983    6.2497    0.0000 C   0  0
   18.0734    6.9703    0.0000 C   0  0
   21.6769    8.2175    0.0000 O   0  0
   22.2653    8.8061    0.0000 C   0  0
   22.2653    9.6383    0.0000 C   0  0
   22.9861    8.3898    0.0000 O   0  0
   18.3721    5.8331    0.0000 C   0  0
   17.6458    6.2497    0.0000 C   0  0
   16.9195    5.8331    0.0000 C   0  0
   16.1932    6.2497    0.0000 C   0  0
   15.4669    5.8331    0.0000 C   0  0
   14.7406    6.2497    0.0000 C   0  0
   14.0143    5.8331    0.0000 C   0  0
   13.2880    6.2497    0.0000 C   0  0
   12.5617    5.8331    0.0000 C   0  0
   11.8354    5.8331    0.0000 C   0  0
   11.1091    6.2497    0.0000 C   0  0
   10.3827    5.8331    0.0000 C   0  0
    9.6564    6.2497    0.0000 C   0  0
    8.9301    5.8331    0.0000 C   0  0
    8.2038    6.2497    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2497    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3472    7.3853    0.0000 C   0  0
   16.6209    6.9703    0.0000 C   0  0
   15.8946    7.3853    0.0000 C   0  0
   15.1683    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    6.9703    0.0000 C   0  0
   10.0842    7.3853    0.0000 C   0  0
    9.3578    6.9703    0.0000 C   0  0
    8.6315    7.3853    0.0000 C   0  0
    7.9052    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5396   10.0544    0.0000 C   0  0
   20.8133    9.6384    0.0000 C   0  0
   20.0870    9.6384    0.0000 C   0  0
   19.3607   10.0544    0.0000 C   0  0
   18.6344    9.6384    0.0000 C   0  0
   17.9081    9.6384    0.0000 C   0  0
   17.1818   10.0544    0.0000 C   0  0
   16.4555    9.6384    0.0000 C   0  0
   15.7292    9.6384    0.0000 C   0  0
   15.0029   10.0544    0.0000 C   0  0
   14.2766    9.6384    0.0000 C   0  0
   13.5503    9.6384    0.0000 C   0  0
   12.8239   10.0544    0.0000 C   0  0
   12.0976    9.6384    0.0000 C   0  0
   11.3713    9.6384    0.0000 C   0  0
   10.6450   10.0544    0.0000 C   0  0
    9.9187    9.6384    0.0000 C   0  0
    9.1924    9.6384    0.0000 C   0  0
    8.4661   10.0544    0.0000 C   0  0
    7.7398    9.6384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012037

> <Synonyms>
LMGL03012037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24718

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   21.9473    7.4240    0.0000 C   0  0
   21.2148    7.0023    0.0000 C   0  0  1  0  0  0
   20.4825    7.4240    0.0000 C   0  0
   19.7500    7.0023    0.0000 O   0  0
   19.0177    7.4240    0.0000 C   0  0
   19.0177    8.2704    0.0000 O   0  0
   20.7915    6.2699    0.0000 O   0  0
   20.0591    5.8466    0.0000 C   0  0
   20.0591    5.0000    0.0000 O   0  0
   19.3269    6.2699    0.0000 C   0  0
   18.2854    7.0023    0.0000 C   0  0
   21.9473    8.2697    0.0000 O   0  0
   22.5453    8.8678    0.0000 C   0  0
   22.5453    9.7135    0.0000 C   0  0
   23.2777    8.4448    0.0000 O   0  0
   18.5889    5.8466    0.0000 C   0  0
   17.8508    6.2699    0.0000 C   0  0
   17.1128    5.8466    0.0000 C   0  0
   16.3747    5.8466    0.0000 C   0  0
   15.6366    6.2699    0.0000 C   0  0
   14.8985    5.8466    0.0000 C   0  0
   14.1604    5.8466    0.0000 C   0  0
   13.4223    6.2699    0.0000 C   0  0
   12.6843    5.8466    0.0000 C   0  0
   11.9462    5.8466    0.0000 C   0  0
   11.2081    6.2699    0.0000 C   0  0
   10.4700    5.8466    0.0000 C   0  0
    9.7319    5.8466    0.0000 C   0  0
    8.9938    6.2699    0.0000 C   0  0
    8.2558    5.8466    0.0000 C   0  0
    7.5177    5.8466    0.0000 C   0  0
    6.7796    6.2699    0.0000 C   0  0
    6.0415    5.8466    0.0000 C   0  0
   17.5474    7.4240    0.0000 C   0  0
   16.8093    7.0023    0.0000 C   0  0
   16.0712    7.4240    0.0000 C   0  0
   15.3332    7.4240    0.0000 C   0  0
   14.5951    7.0023    0.0000 C   0  0
   13.8570    7.4240    0.0000 C   0  0
   13.1189    7.4240    0.0000 C   0  0
   12.3808    7.0023    0.0000 C   0  0
   11.6427    7.4240    0.0000 C   0  0
   10.9047    7.4240    0.0000 C   0  0
   10.1666    7.0023    0.0000 C   0  0
    9.4285    7.4240    0.0000 C   0  0
    8.6904    7.4240    0.0000 C   0  0
    7.9523    7.0023    0.0000 C   0  0
    7.2142    7.4240    0.0000 C   0  0
    6.4762    7.4240    0.0000 C   0  0
    5.7381    7.0023    0.0000 C   0  0
    5.0000    7.4240    0.0000 C   0  0
   21.8078   10.1363    0.0000 C   0  0
   21.0697    9.7136    0.0000 C   0  0
   20.3316   10.1363    0.0000 C   0  0
   19.5935   10.1363    0.0000 C   0  0
   18.8555    9.7136    0.0000 C   0  0
   18.1174   10.1363    0.0000 C   0  0
   17.3793   10.1363    0.0000 C   0  0
   16.6412    9.7136    0.0000 C   0  0
   15.9031   10.1363    0.0000 C   0  0
   15.1650   10.1363    0.0000 C   0  0
   14.4270    9.7136    0.0000 C   0  0
   13.6889   10.1363    0.0000 C   0  0
   12.9508   10.1363    0.0000 C   0  0
   12.2127    9.7136    0.0000 C   0  0
   11.4746   10.1363    0.0000 C   0  0
   10.7365   10.1363    0.0000 C   0  0
    9.9985    9.7136    0.0000 C   0  0
    9.2604   10.1363    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012038

> <Synonyms>
LMGL03012038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012038

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24719

> <Molecular_Formula>
C63H92O6

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
944.68939

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5512    7.3673    0.0000 C   0  0
   20.8358    6.9555    0.0000 C   0  0  1  0  0  0
   20.1207    7.3673    0.0000 C   0  0
   19.4053    6.9555    0.0000 O   0  0
   18.6901    7.3673    0.0000 C   0  0
   18.6901    8.1940    0.0000 O   0  0
   20.4224    6.2402    0.0000 O   0  0
   19.7072    5.8269    0.0000 C   0  0
   19.7072    5.0000    0.0000 O   0  0
   18.9921    6.2402    0.0000 C   0  0
   17.9749    6.9555    0.0000 C   0  0
   21.5512    8.1933    0.0000 O   0  0
   22.1352    8.7774    0.0000 C   0  0
   22.1352    9.6033    0.0000 C   0  0
   22.8505    8.3643    0.0000 O   0  0
   18.2713    5.8269    0.0000 C   0  0
   17.5505    6.2402    0.0000 C   0  0
   16.8297    5.8269    0.0000 C   0  0
   16.1088    6.2402    0.0000 C   0  0
   15.3880    5.8269    0.0000 C   0  0
   14.6672    6.2402    0.0000 C   0  0
   13.9463    5.8269    0.0000 C   0  0
   13.2255    6.2402    0.0000 C   0  0
   12.5047    5.8269    0.0000 C   0  0
   11.7838    6.2402    0.0000 C   0  0
   11.0630    5.8269    0.0000 C   0  0
   10.3422    6.2402    0.0000 C   0  0
    9.6213    5.8269    0.0000 C   0  0
    8.9005    6.2402    0.0000 C   0  0
    8.1797    5.8269    0.0000 C   0  0
    7.4588    6.2402    0.0000 C   0  0
    6.7380    5.8269    0.0000 C   0  0
    6.0172    6.2402    0.0000 C   0  0
    5.2963    5.8269    0.0000 C   0  0
   17.2542    7.3673    0.0000 C   0  0
   16.5333    6.9555    0.0000 C   0  0
   15.8125    7.3673    0.0000 C   0  0
   15.0917    6.9555    0.0000 C   0  0
   14.3708    7.3673    0.0000 C   0  0
   13.6500    6.9555    0.0000 C   0  0
   12.9292    6.9555    0.0000 C   0  0
   12.2083    7.3673    0.0000 C   0  0
   11.4875    6.9555    0.0000 C   0  0
   10.7667    6.9555    0.0000 C   0  0
   10.0458    7.3673    0.0000 C   0  0
    9.3250    6.9555    0.0000 C   0  0
    8.6042    6.9555    0.0000 C   0  0
    7.8833    7.3673    0.0000 C   0  0
    7.1625    6.9555    0.0000 C   0  0
    6.4417    7.3673    0.0000 C   0  0
    5.7208    6.9555    0.0000 C   0  0
    5.0000    7.3673    0.0000 C   0  0
   21.4150   10.0163    0.0000 C   0  0
   20.6941    9.6034    0.0000 C   0  0
   19.9733   10.0163    0.0000 C   0  0
   19.2525    9.6034    0.0000 C   0  0
   18.5316   10.0163    0.0000 C   0  0
   17.8108    9.6034    0.0000 C   0  0
   17.0900   10.0163    0.0000 C   0  0
   16.3691    9.6034    0.0000 C   0  0
   15.6483   10.0163    0.0000 C   0  0
   14.9275    9.6034    0.0000 C   0  0
   14.2066   10.0163    0.0000 C   0  0
   13.4858    9.6034    0.0000 C   0  0
   12.7650   10.0163    0.0000 C   0  0
   12.0441    9.6034    0.0000 C   0  0
   11.3233   10.0163    0.0000 C   0  0
   10.6025    9.6034    0.0000 C   0  0
    9.8816   10.0163    0.0000 C   0  0
    9.1608    9.6034    0.0000 C   0  0
    8.4400   10.0163    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012039

> <Synonyms>
LMGL03012039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24720

> <Molecular_Formula>
C65H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.90849

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.7443    7.3950    0.0000 C   0  0
   21.0205    6.9783    0.0000 C   0  0  1  0  0  0
   20.2971    7.3950    0.0000 C   0  0
   19.5733    6.9783    0.0000 O   0  0
   18.8498    7.3950    0.0000 C   0  0
   18.8498    8.2313    0.0000 O   0  0
   20.6023    6.2547    0.0000 O   0  0
   19.8788    5.8365    0.0000 C   0  0
   19.8788    5.0000    0.0000 O   0  0
   19.1553    6.2547    0.0000 C   0  0
   18.1263    6.9783    0.0000 C   0  0
   21.7443    8.2305    0.0000 O   0  0
   22.3351    8.8214    0.0000 C   0  0
   22.3351    9.6570    0.0000 C   0  0
   23.0588    8.4035    0.0000 O   0  0
   18.4262    5.8365    0.0000 C   0  0
   17.6969    6.2547    0.0000 C   0  0
   16.9677    5.8365    0.0000 C   0  0
   16.2384    5.8365    0.0000 C   0  0
   15.5092    6.2547    0.0000 C   0  0
   14.7800    5.8365    0.0000 C   0  0
   14.0507    5.8365    0.0000 C   0  0
   13.3215    6.2547    0.0000 C   0  0
   12.5922    5.8365    0.0000 C   0  0
   11.8630    5.8365    0.0000 C   0  0
   11.1337    6.2547    0.0000 C   0  0
   10.4045    5.8365    0.0000 C   0  0
    9.6753    5.8365    0.0000 C   0  0
    8.9460    6.2547    0.0000 C   0  0
    8.2168    5.8365    0.0000 C   0  0
    7.4875    5.8365    0.0000 C   0  0
    6.7583    6.2547    0.0000 C   0  0
    6.0290    5.8365    0.0000 C   0  0
   17.3971    7.3950    0.0000 C   0  0
   16.6679    6.9783    0.0000 C   0  0
   15.9386    7.3950    0.0000 C   0  0
   15.2094    7.3950    0.0000 C   0  0
   14.4802    6.9783    0.0000 C   0  0
   13.7509    7.3950    0.0000 C   0  0
   13.0217    7.3950    0.0000 C   0  0
   12.2924    6.9783    0.0000 C   0  0
   11.5632    7.3950    0.0000 C   0  0
   10.8339    7.3950    0.0000 C   0  0
   10.1047    6.9783    0.0000 C   0  0
    9.3755    7.3950    0.0000 C   0  0
    8.6462    7.3950    0.0000 C   0  0
    7.9170    6.9783    0.0000 C   0  0
    7.1877    7.3950    0.0000 C   0  0
    6.4585    6.9783    0.0000 C   0  0
    5.7292    7.3950    0.0000 C   0  0
    5.0000    6.9783    0.0000 C   0  0
   21.6065   10.0748    0.0000 C   0  0
   20.8772    9.6571    0.0000 C   0  0
   20.1480   10.0748    0.0000 C   0  0
   19.4187    9.6571    0.0000 C   0  0
   18.6895   10.0748    0.0000 C   0  0
   17.9603    9.6571    0.0000 C   0  0
   17.2310   10.0748    0.0000 C   0  0
   16.5018    9.6571    0.0000 C   0  0
   15.7725   10.0748    0.0000 C   0  0
   15.0433    9.6571    0.0000 C   0  0
   14.3140   10.0748    0.0000 C   0  0
   13.5848    9.6571    0.0000 C   0  0
   12.8556   10.0748    0.0000 C   0  0
   12.1263    9.6571    0.0000 C   0  0
   11.3971   10.0748    0.0000 C   0  0
   10.6678    9.6571    0.0000 C   0  0
    9.9386   10.0748    0.0000 C   0  0
    9.2094    9.6571    0.0000 C   0  0
    8.4801   10.0748    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012040

> <Synonyms>
LMGL03012040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24721

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9110    7.3583    0.0000 C   0  0
   21.1983    6.9480    0.0000 C   0  0  1  0  0  0
   20.4859    7.3583    0.0000 C   0  0
   19.7732    6.9480    0.0000 O   0  0
   19.0608    7.3583    0.0000 C   0  0
   19.0608    8.1818    0.0000 O   0  0
   20.7865    6.2355    0.0000 O   0  0
   20.0740    5.8237    0.0000 C   0  0
   20.0740    5.0000    0.0000 O   0  0
   19.3616    6.2355    0.0000 C   0  0
   18.3483    6.9480    0.0000 C   0  0
   21.9110    8.1811    0.0000 O   0  0
   22.4928    8.7630    0.0000 C   0  0
   22.4928    9.5858    0.0000 C   0  0
   23.2054    8.3515    0.0000 O   0  0
   18.6436    5.8237    0.0000 C   0  0
   17.9256    6.2355    0.0000 C   0  0
   17.2075    5.8237    0.0000 C   0  0
   16.4894    6.2355    0.0000 C   0  0
   15.7713    5.8237    0.0000 C   0  0
   15.0532    6.2355    0.0000 C   0  0
   14.3351    5.8237    0.0000 C   0  0
   13.6170    6.2355    0.0000 C   0  0
   12.8990    5.8237    0.0000 C   0  0
   12.1809    6.2355    0.0000 C   0  0
   11.4628    5.8237    0.0000 C   0  0
   10.7447    6.2355    0.0000 C   0  0
   10.0266    5.8237    0.0000 C   0  0
    9.3085    6.2355    0.0000 C   0  0
    8.5904    5.8237    0.0000 C   0  0
    7.8723    6.2355    0.0000 C   0  0
    7.1543    5.8237    0.0000 C   0  0
    6.4362    6.2355    0.0000 C   0  0
    5.7181    5.8237    0.0000 C   0  0
    5.0000    6.2355    0.0000 C   0  0
   17.6303    7.3583    0.0000 C   0  0
   16.9123    6.9480    0.0000 C   0  0
   16.1942    7.3583    0.0000 C   0  0
   15.4761    6.9480    0.0000 C   0  0
   14.7580    7.3583    0.0000 C   0  0
   14.0399    6.9480    0.0000 C   0  0
   13.3218    7.3583    0.0000 C   0  0
   12.6037    6.9480    0.0000 C   0  0
   11.8857    7.3583    0.0000 C   0  0
   11.1676    7.3583    0.0000 C   0  0
   10.4495    6.9480    0.0000 C   0  0
    9.7314    7.3583    0.0000 C   0  0
    9.0133    6.9480    0.0000 C   0  0
    8.2952    7.3583    0.0000 C   0  0
    7.5771    6.9480    0.0000 C   0  0
    6.8590    7.3583    0.0000 C   0  0
    6.1410    6.9480    0.0000 C   0  0
    5.4229    7.3583    0.0000 C   0  0
   21.7753    9.9972    0.0000 C   0  0
   21.0572    9.5859    0.0000 C   0  0
   20.3391    9.9972    0.0000 C   0  0
   19.6210    9.5859    0.0000 C   0  0
   18.9030    9.9972    0.0000 C   0  0
   18.1849    9.5859    0.0000 C   0  0
   17.4668    9.9972    0.0000 C   0  0
   16.7487    9.5859    0.0000 C   0  0
   16.0306    9.9972    0.0000 C   0  0
   15.3125    9.5859    0.0000 C   0  0
   14.5944    9.9972    0.0000 C   0  0
   13.8763    9.5859    0.0000 C   0  0
   13.1583    9.9972    0.0000 C   0  0
   12.4402    9.5859    0.0000 C   0  0
   11.7221    9.9972    0.0000 C   0  0
   11.0040    9.5859    0.0000 C   0  0
   10.2859    9.9972    0.0000 C   0  0
    9.5678    9.5859    0.0000 C   0  0
    8.8497    9.9972    0.0000 C   0  0
    8.1317    9.5859    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012041

> <Synonyms>
LMGL03012041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24722

> <Molecular_Formula>
C67H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.97109

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5192    7.3628    0.0000 C   0  0
   20.8052    6.9517    0.0000 C   0  0  1  0  0  0
   20.0914    7.3628    0.0000 C   0  0
   19.3774    6.9517    0.0000 O   0  0
   18.6637    7.3628    0.0000 C   0  0
   18.6637    8.1878    0.0000 O   0  0
   20.3926    6.2378    0.0000 O   0  0
   19.6788    5.8253    0.0000 C   0  0
   19.6788    5.0000    0.0000 O   0  0
   18.9650    6.2378    0.0000 C   0  0
   17.9498    6.9517    0.0000 C   0  0
   21.5192    8.1871    0.0000 O   0  0
   22.1021    8.7701    0.0000 C   0  0
   22.1021    9.5944    0.0000 C   0  0
   22.8160    8.3578    0.0000 O   0  0
   18.2457    5.8253    0.0000 C   0  0
   17.5262    6.2378    0.0000 C   0  0
   16.8068    5.8253    0.0000 C   0  0
   16.0874    6.2378    0.0000 C   0  0
   15.3679    5.8253    0.0000 C   0  0
   14.6485    6.2378    0.0000 C   0  0
   13.9290    5.8253    0.0000 C   0  0
   13.2096    6.2378    0.0000 C   0  0
   12.4902    5.8253    0.0000 C   0  0
   11.7707    6.2378    0.0000 C   0  0
   11.0513    5.8253    0.0000 C   0  0
   10.3318    6.2378    0.0000 C   0  0
    9.6124    5.8253    0.0000 C   0  0
    8.8930    6.2378    0.0000 C   0  0
    8.1735    5.8253    0.0000 C   0  0
    7.4541    6.2378    0.0000 C   0  0
    6.7346    5.8253    0.0000 C   0  0
    6.0152    6.2378    0.0000 C   0  0
    5.2958    5.8253    0.0000 C   0  0
   17.2305    7.3628    0.0000 C   0  0
   16.5110    6.9517    0.0000 C   0  0
   15.7916    7.3628    0.0000 C   0  0
   15.0722    6.9517    0.0000 C   0  0
   14.3527    7.3628    0.0000 C   0  0
   13.6333    6.9517    0.0000 C   0  0
   12.9138    7.3628    0.0000 C   0  0
   12.1944    6.9517    0.0000 C   0  0
   11.4750    7.3628    0.0000 C   0  0
   10.7555    7.3628    0.0000 C   0  0
   10.0361    6.9517    0.0000 C   0  0
    9.3166    7.3628    0.0000 C   0  0
    8.5972    7.3628    0.0000 C   0  0
    7.8778    6.9517    0.0000 C   0  0
    7.1583    7.3628    0.0000 C   0  0
    6.4389    6.9517    0.0000 C   0  0
    5.7194    7.3628    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
   21.3832   10.0066    0.0000 C   0  0
   20.6638    9.5945    0.0000 C   0  0
   19.9444   10.0066    0.0000 C   0  0
   19.2249    9.5945    0.0000 C   0  0
   18.5055   10.0066    0.0000 C   0  0
   17.7860    9.5945    0.0000 C   0  0
   17.0666   10.0066    0.0000 C   0  0
   16.3472    9.5945    0.0000 C   0  0
   15.6277   10.0066    0.0000 C   0  0
   14.9083    9.5945    0.0000 C   0  0
   14.1888   10.0066    0.0000 C   0  0
   13.4694    9.5945    0.0000 C   0  0
   12.7500   10.0066    0.0000 C   0  0
   12.0305    9.5945    0.0000 C   0  0
   11.3111   10.0066    0.0000 C   0  0
   10.5916    9.5945    0.0000 C   0  0
    9.8722   10.0066    0.0000 C   0  0
    9.1528    9.5945    0.0000 C   0  0
    8.4333   10.0066    0.0000 C   0  0
    7.7139    9.5945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012042

> <Synonyms>
LMGL03012042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012042

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24723

> <Molecular_Formula>
C66H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.93979

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7084    7.3898    0.0000 C   0  0
   20.9861    6.9740    0.0000 C   0  0  1  0  0  0
   20.2642    7.3898    0.0000 C   0  0
   19.5420    6.9740    0.0000 O   0  0
   18.8201    7.3898    0.0000 C   0  0
   18.8201    8.2243    0.0000 O   0  0
   20.5688    6.2520    0.0000 O   0  0
   19.8468    5.8347    0.0000 C   0  0
   19.8468    5.0000    0.0000 O   0  0
   19.1249    6.2520    0.0000 C   0  0
   18.0981    6.9740    0.0000 C   0  0
   21.7084    8.2236    0.0000 O   0  0
   22.2979    8.8132    0.0000 C   0  0
   22.2979    9.6470    0.0000 C   0  0
   23.0200    8.3962    0.0000 O   0  0
   18.3973    5.8347    0.0000 C   0  0
   17.6697    6.2520    0.0000 C   0  0
   16.9420    5.8347    0.0000 C   0  0
   16.2143    5.8347    0.0000 C   0  0
   15.4866    6.2520    0.0000 C   0  0
   14.7590    5.8347    0.0000 C   0  0
   14.0313    5.8347    0.0000 C   0  0
   13.3036    6.2520    0.0000 C   0  0
   12.5759    5.8347    0.0000 C   0  0
   11.8482    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6652    5.8347    0.0000 C   0  0
    8.9375    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   17.3705    7.3898    0.0000 C   0  0
   16.6428    6.9740    0.0000 C   0  0
   15.9152    7.3898    0.0000 C   0  0
   15.1875    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7321    6.9740    0.0000 C   0  0
   13.0044    6.9740    0.0000 C   0  0
   12.2768    7.3898    0.0000 C   0  0
   11.5491    6.9740    0.0000 C   0  0
   10.8214    6.9740    0.0000 C   0  0
   10.0937    7.3898    0.0000 C   0  0
    9.3661    6.9740    0.0000 C   0  0
    8.6384    6.9740    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1830    6.9740    0.0000 C   0  0
    6.4554    7.3898    0.0000 C   0  0
    5.7277    6.9740    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5708   10.0639    0.0000 C   0  0
   20.8431    9.6471    0.0000 C   0  0
   20.1155   10.0639    0.0000 C   0  0
   19.3878    9.6471    0.0000 C   0  0
   18.6601   10.0639    0.0000 C   0  0
   17.9324    9.6471    0.0000 C   0  0
   17.2048   10.0639    0.0000 C   0  0
   16.4771    9.6471    0.0000 C   0  0
   15.7494   10.0639    0.0000 C   0  0
   15.0217    9.6471    0.0000 C   0  0
   14.2940   10.0639    0.0000 C   0  0
   13.5664    9.6471    0.0000 C   0  0
   12.8387   10.0639    0.0000 C   0  0
   12.1110    9.6471    0.0000 C   0  0
   11.3833   10.0639    0.0000 C   0  0
   10.6557    9.6471    0.0000 C   0  0
    9.9280   10.0639    0.0000 C   0  0
    9.2003    9.6471    0.0000 C   0  0
    8.4726   10.0639    0.0000 C   0  0
    7.7450    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
 44 45  1  0
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 46 47  1  0
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 48 49  1  0
 49 50  1  0
 50 51  1  0
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 52 53  1  0
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 54 55  1  0
 55 56  1  0
 56 57  1  0
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 59 60  1  0
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 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012043

> <Synonyms>
LMGL03012043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012043

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24724

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7082    7.3898    0.0000 C   0  0
   20.9859    6.9740    0.0000 C   0  0  1  0  0  0
   20.2640    7.3898    0.0000 C   0  0
   19.5418    6.9740    0.0000 O   0  0
   18.8199    7.3898    0.0000 C   0  0
   18.8199    8.2243    0.0000 O   0  0
   20.5686    6.2520    0.0000 O   0  0
   19.8466    5.8347    0.0000 C   0  0
   19.8466    5.0000    0.0000 O   0  0
   19.1247    6.2520    0.0000 C   0  0
   18.0979    6.9740    0.0000 C   0  0
   21.7082    8.2236    0.0000 O   0  0
   22.2977    8.8132    0.0000 C   0  0
   22.2977    9.6470    0.0000 C   0  0
   23.0198    8.3962    0.0000 O   0  0
   18.3972    5.8347    0.0000 C   0  0
   17.6695    6.2520    0.0000 C   0  0
   16.9418    5.8347    0.0000 C   0  0
   16.2142    5.8347    0.0000 C   0  0
   15.4865    6.2520    0.0000 C   0  0
   14.7588    5.8347    0.0000 C   0  0
   14.0312    5.8347    0.0000 C   0  0
   13.3035    6.2520    0.0000 C   0  0
   12.5758    5.8347    0.0000 C   0  0
   11.8482    5.8347    0.0000 C   0  0
   11.1205    6.2520    0.0000 C   0  0
   10.3928    5.8347    0.0000 C   0  0
    9.6652    5.8347    0.0000 C   0  0
    8.9375    6.2520    0.0000 C   0  0
    8.2098    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3703    7.3898    0.0000 C   0  0
   16.6427    6.9740    0.0000 C   0  0
   15.9150    7.3898    0.0000 C   0  0
   15.1873    7.3898    0.0000 C   0  0
   14.4597    6.9740    0.0000 C   0  0
   13.7320    7.3898    0.0000 C   0  0
   13.0043    7.3898    0.0000 C   0  0
   12.2767    6.9740    0.0000 C   0  0
   11.5490    7.3898    0.0000 C   0  0
   10.8213    7.3898    0.0000 C   0  0
   10.0937    6.9740    0.0000 C   0  0
    9.3660    7.3898    0.0000 C   0  0
    8.6383    7.3898    0.0000 C   0  0
    7.9107    6.9740    0.0000 C   0  0
    7.1830    7.3898    0.0000 C   0  0
    6.4553    6.9740    0.0000 C   0  0
    5.7277    7.3898    0.0000 C   0  0
    5.0000    6.9740    0.0000 C   0  0
   21.5706   10.0639    0.0000 C   0  0
   20.8429    9.6471    0.0000 C   0  0
   20.1153   10.0639    0.0000 C   0  0
   19.3876    9.6471    0.0000 C   0  0
   18.6599   10.0639    0.0000 C   0  0
   17.9323    9.6471    0.0000 C   0  0
   17.2046   10.0639    0.0000 C   0  0
   16.4769    9.6471    0.0000 C   0  0
   15.7493   10.0639    0.0000 C   0  0
   15.0216    9.6471    0.0000 C   0  0
   14.2939   10.0639    0.0000 C   0  0
   13.5663    9.6471    0.0000 C   0  0
   12.8386   10.0639    0.0000 C   0  0
   12.1109    9.6471    0.0000 C   0  0
   11.3833   10.0639    0.0000 C   0  0
   10.6556    9.6471    0.0000 C   0  0
    9.9279   10.0639    0.0000 C   0  0
    9.2003    9.6471    0.0000 C   0  0
    8.4726   10.0639    0.0000 C   0  0
    7.7449    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012044

> <Synonyms>
LMGL03012044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012044

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24725

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.9430    7.3628    0.0000 C   0  0
   21.2290    6.9517    0.0000 C   0  0  1  0  0  0
   20.5152    7.3628    0.0000 C   0  0
   19.8012    6.9517    0.0000 O   0  0
   19.0874    7.3628    0.0000 C   0  0
   19.0874    8.1878    0.0000 O   0  0
   20.8164    6.2378    0.0000 O   0  0
   20.1026    5.8253    0.0000 C   0  0
   20.1026    5.0000    0.0000 O   0  0
   19.3888    6.2378    0.0000 C   0  0
   18.3736    6.9517    0.0000 C   0  0
   21.9430    8.1871    0.0000 O   0  0
   22.5259    8.7701    0.0000 C   0  0
   22.5259    9.5945    0.0000 C   0  0
   23.2398    8.3578    0.0000 O   0  0
   18.6695    5.8253    0.0000 C   0  0
   17.9500    6.2378    0.0000 C   0  0
   17.2306    5.8253    0.0000 C   0  0
   16.5111    6.2378    0.0000 C   0  0
   15.7917    5.8253    0.0000 C   0  0
   15.0722    6.2378    0.0000 C   0  0
   14.3528    5.8253    0.0000 C   0  0
   13.6334    6.2378    0.0000 C   0  0
   12.9139    5.8253    0.0000 C   0  0
   12.1945    6.2378    0.0000 C   0  0
   11.4750    5.8253    0.0000 C   0  0
   10.7556    5.8253    0.0000 C   0  0
   10.0361    6.2378    0.0000 C   0  0
    9.3167    5.8253    0.0000 C   0  0
    8.5972    6.2378    0.0000 C   0  0
    7.8778    5.8253    0.0000 C   0  0
    7.1583    6.2378    0.0000 C   0  0
    6.4389    5.8253    0.0000 C   0  0
    5.7194    6.2378    0.0000 C   0  0
    5.0000    5.8253    0.0000 C   0  0
   17.6543    7.3628    0.0000 C   0  0
   16.9348    6.9517    0.0000 C   0  0
   16.2154    7.3628    0.0000 C   0  0
   15.4959    6.9517    0.0000 C   0  0
   14.7765    7.3628    0.0000 C   0  0
   14.0570    6.9517    0.0000 C   0  0
   13.3376    7.3628    0.0000 C   0  0
   12.6181    6.9517    0.0000 C   0  0
   11.8987    7.3628    0.0000 C   0  0
   11.1792    6.9517    0.0000 C   0  0
   10.4598    7.3628    0.0000 C   0  0
    9.7403    6.9517    0.0000 C   0  0
    9.0209    7.3628    0.0000 C   0  0
    8.3015    6.9517    0.0000 C   0  0
    7.5820    7.3628    0.0000 C   0  0
    6.8626    6.9517    0.0000 C   0  0
    6.1431    7.3628    0.0000 C   0  0
   21.8071   10.0066    0.0000 C   0  0
   21.0876    9.5946    0.0000 C   0  0
   20.3682   10.0066    0.0000 C   0  0
   19.6487    9.5946    0.0000 C   0  0
   18.9293   10.0066    0.0000 C   0  0
   18.2098    9.5946    0.0000 C   0  0
   17.4904   10.0066    0.0000 C   0  0
   16.7709    9.5946    0.0000 C   0  0
   16.0515   10.0066    0.0000 C   0  0
   15.3320    9.5946    0.0000 C   0  0
   14.6126   10.0066    0.0000 C   0  0
   13.8931   10.0066    0.0000 C   0  0
   13.1737    9.5946    0.0000 C   0  0
   12.4543   10.0066    0.0000 C   0  0
   11.7348    9.5946    0.0000 C   0  0
   11.0154   10.0066    0.0000 C   0  0
   10.2959    9.5946    0.0000 C   0  0
    9.5765   10.0066    0.0000 C   0  0
    8.8570    9.5946    0.0000 C   0  0
    8.1376   10.0066    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012045

> <Synonyms>
LMGL03012045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012045

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24726

> <Molecular_Formula>
C66H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9112    7.3583    0.0000 C   0  0
   21.1985    6.9480    0.0000 C   0  0  1  0  0  0
   20.4861    7.3583    0.0000 C   0  0
   19.7734    6.9480    0.0000 O   0  0
   19.0609    7.3583    0.0000 C   0  0
   19.0609    8.1818    0.0000 O   0  0
   20.7867    6.2355    0.0000 O   0  0
   20.0742    5.8237    0.0000 C   0  0
   20.0742    5.0000    0.0000 O   0  0
   19.3617    6.2355    0.0000 C   0  0
   18.3484    6.9480    0.0000 C   0  0
   21.9112    8.1811    0.0000 O   0  0
   22.4929    8.7630    0.0000 C   0  0
   22.4929    9.5858    0.0000 C   0  0
   23.2055    8.3515    0.0000 O   0  0
   18.6438    5.8237    0.0000 C   0  0
   17.9257    6.2355    0.0000 C   0  0
   17.2076    5.8237    0.0000 C   0  0
   16.4895    6.2355    0.0000 C   0  0
   15.7714    5.8237    0.0000 C   0  0
   15.0533    6.2355    0.0000 C   0  0
   14.3352    5.8237    0.0000 C   0  0
   13.6171    6.2355    0.0000 C   0  0
   12.8990    5.8237    0.0000 C   0  0
   12.1809    6.2355    0.0000 C   0  0
   11.4628    5.8237    0.0000 C   0  0
   10.7447    6.2355    0.0000 C   0  0
   10.0266    5.8237    0.0000 C   0  0
    9.3086    6.2355    0.0000 C   0  0
    8.5905    5.8237    0.0000 C   0  0
    7.8724    6.2355    0.0000 C   0  0
    7.1543    5.8237    0.0000 C   0  0
    6.4362    6.2355    0.0000 C   0  0
    5.7181    5.8237    0.0000 C   0  0
    5.0000    6.2355    0.0000 C   0  0
   17.6304    7.3583    0.0000 C   0  0
   16.9124    6.9480    0.0000 C   0  0
   16.1943    7.3583    0.0000 C   0  0
   15.4762    6.9480    0.0000 C   0  0
   14.7581    7.3583    0.0000 C   0  0
   14.0400    6.9480    0.0000 C   0  0
   13.3219    7.3583    0.0000 C   0  0
   12.6038    6.9480    0.0000 C   0  0
   11.8857    7.3583    0.0000 C   0  0
   11.1676    6.9480    0.0000 C   0  0
   10.4495    7.3583    0.0000 C   0  0
    9.7314    6.9480    0.0000 C   0  0
    9.0133    7.3583    0.0000 C   0  0
    8.2952    6.9480    0.0000 C   0  0
    7.5772    7.3583    0.0000 C   0  0
    6.8591    6.9480    0.0000 C   0  0
    6.1410    7.3583    0.0000 C   0  0
    5.4229    6.9480    0.0000 C   0  0
   21.7754    9.9972    0.0000 C   0  0
   21.0573    9.5859    0.0000 C   0  0
   20.3392    9.9972    0.0000 C   0  0
   19.6212    9.5859    0.0000 C   0  0
   18.9031    9.9972    0.0000 C   0  0
   18.1850    9.5859    0.0000 C   0  0
   17.4669    9.9972    0.0000 C   0  0
   16.7488    9.5859    0.0000 C   0  0
   16.0307    9.9972    0.0000 C   0  0
   15.3126    9.5859    0.0000 C   0  0
   14.5945    9.9972    0.0000 C   0  0
   13.8764    9.9972    0.0000 C   0  0
   13.1583    9.5859    0.0000 C   0  0
   12.4402    9.9972    0.0000 C   0  0
   11.7221    9.5859    0.0000 C   0  0
   11.0041    9.9972    0.0000 C   0  0
   10.2860    9.5859    0.0000 C   0  0
    9.5679    9.9972    0.0000 C   0  0
    8.8498    9.5859    0.0000 C   0  0
    8.1317    9.9972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012046

> <Synonyms>
LMGL03012046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24727

> <Molecular_Formula>
C67H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.97109

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5194    7.3628    0.0000 C   0  0
   20.8053    6.9517    0.0000 C   0  0  1  0  0  0
   20.0916    7.3628    0.0000 C   0  0
   19.3775    6.9517    0.0000 O   0  0
   18.6638    7.3628    0.0000 C   0  0
   18.6638    8.1878    0.0000 O   0  0
   20.3927    6.2378    0.0000 O   0  0
   19.6789    5.8253    0.0000 C   0  0
   19.6789    5.0000    0.0000 O   0  0
   18.9651    6.2378    0.0000 C   0  0
   17.9499    6.9517    0.0000 C   0  0
   21.5194    8.1871    0.0000 O   0  0
   22.1022    8.7701    0.0000 C   0  0
   22.1022    9.5945    0.0000 C   0  0
   22.8162    8.3578    0.0000 O   0  0
   18.2458    5.8253    0.0000 C   0  0
   17.5264    6.2378    0.0000 C   0  0
   16.8069    5.8253    0.0000 C   0  0
   16.0875    6.2378    0.0000 C   0  0
   15.3680    5.8253    0.0000 C   0  0
   14.6486    6.2378    0.0000 C   0  0
   13.9291    5.8253    0.0000 C   0  0
   13.2097    6.2378    0.0000 C   0  0
   12.4902    5.8253    0.0000 C   0  0
   11.7708    6.2378    0.0000 C   0  0
   11.0513    5.8253    0.0000 C   0  0
   10.3319    6.2378    0.0000 C   0  0
    9.6124    5.8253    0.0000 C   0  0
    8.8930    6.2378    0.0000 C   0  0
    8.1736    5.8253    0.0000 C   0  0
    7.4541    6.2378    0.0000 C   0  0
    6.7347    5.8253    0.0000 C   0  0
    6.0152    6.2378    0.0000 C   0  0
    5.2958    5.8253    0.0000 C   0  0
   17.2306    7.3628    0.0000 C   0  0
   16.5111    6.9517    0.0000 C   0  0
   15.7917    7.3628    0.0000 C   0  0
   15.0722    6.9517    0.0000 C   0  0
   14.3528    7.3628    0.0000 C   0  0
   13.6334    6.9517    0.0000 C   0  0
   12.9139    7.3628    0.0000 C   0  0
   12.1945    6.9517    0.0000 C   0  0
   11.4750    7.3628    0.0000 C   0  0
   10.7556    7.3628    0.0000 C   0  0
   10.0361    6.9517    0.0000 C   0  0
    9.3167    7.3628    0.0000 C   0  0
    8.5972    6.9517    0.0000 C   0  0
    7.8778    7.3628    0.0000 C   0  0
    7.1583    6.9517    0.0000 C   0  0
    6.4389    7.3628    0.0000 C   0  0
    5.7194    6.9517    0.0000 C   0  0
    5.0000    7.3628    0.0000 C   0  0
   21.3834   10.0066    0.0000 C   0  0
   20.6639    9.5946    0.0000 C   0  0
   19.9445   10.0066    0.0000 C   0  0
   19.2250    9.5946    0.0000 C   0  0
   18.5056   10.0066    0.0000 C   0  0
   17.7861    9.5946    0.0000 C   0  0
   17.0667   10.0066    0.0000 C   0  0
   16.3473    9.5946    0.0000 C   0  0
   15.6278   10.0066    0.0000 C   0  0
   14.9084    9.5946    0.0000 C   0  0
   14.1889   10.0066    0.0000 C   0  0
   13.4695   10.0066    0.0000 C   0  0
   12.7500    9.5946    0.0000 C   0  0
   12.0306   10.0066    0.0000 C   0  0
   11.3111    9.5946    0.0000 C   0  0
   10.5917   10.0066    0.0000 C   0  0
    9.8722    9.5946    0.0000 C   0  0
    9.1528   10.0066    0.0000 C   0  0
    8.4334    9.5946    0.0000 C   0  0
    7.7139   10.0066    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012047

> <Synonyms>
LMGL03012047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012047

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24728

> <Molecular_Formula>
C66H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.93979

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7085    7.3898    0.0000 C   0  0
   20.9863    6.9740    0.0000 C   0  0  1  0  0  0
   20.2644    7.3898    0.0000 C   0  0
   19.5421    6.9740    0.0000 O   0  0
   18.8202    7.3898    0.0000 C   0  0
   18.8202    8.2243    0.0000 O   0  0
   20.5690    6.2520    0.0000 O   0  0
   19.8470    5.8347    0.0000 C   0  0
   19.8470    5.0000    0.0000 O   0  0
   19.1250    6.2520    0.0000 C   0  0
   18.0982    6.9740    0.0000 C   0  0
   21.7085    8.2236    0.0000 O   0  0
   22.2980    8.8133    0.0000 C   0  0
   22.2980    9.6471    0.0000 C   0  0
   23.0202    8.3963    0.0000 O   0  0
   18.3975    5.8347    0.0000 C   0  0
   17.6698    6.2520    0.0000 C   0  0
   16.9421    5.8347    0.0000 C   0  0
   16.2144    5.8347    0.0000 C   0  0
   15.4867    6.2520    0.0000 C   0  0
   14.7590    5.8347    0.0000 C   0  0
   14.0314    5.8347    0.0000 C   0  0
   13.3037    6.2520    0.0000 C   0  0
   12.5760    5.8347    0.0000 C   0  0
   11.8483    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6653    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   17.3706    7.3898    0.0000 C   0  0
   16.6429    6.9740    0.0000 C   0  0
   15.9152    7.3898    0.0000 C   0  0
   15.1876    6.9740    0.0000 C   0  0
   14.4599    7.3898    0.0000 C   0  0
   13.7322    6.9740    0.0000 C   0  0
   13.0045    7.3898    0.0000 C   0  0
   12.2768    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8215    7.3898    0.0000 C   0  0
   10.0938    6.9740    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    7.3898    0.0000 C   0  0
    7.9107    6.9740    0.0000 C   0  0
    7.1830    7.3898    0.0000 C   0  0
    6.4554    6.9740    0.0000 C   0  0
    5.7277    7.3898    0.0000 C   0  0
    5.0000    6.9740    0.0000 C   0  0
   21.5710   10.0640    0.0000 C   0  0
   20.8433    9.6472    0.0000 C   0  0
   20.1156   10.0640    0.0000 C   0  0
   19.3879    9.6472    0.0000 C   0  0
   18.6602   10.0640    0.0000 C   0  0
   17.9325    9.6472    0.0000 C   0  0
   17.2049   10.0640    0.0000 C   0  0
   16.4772    9.6472    0.0000 C   0  0
   15.7495   10.0640    0.0000 C   0  0
   15.0218    9.6472    0.0000 C   0  0
   14.2941   10.0640    0.0000 C   0  0
   13.5664   10.0640    0.0000 C   0  0
   12.8388    9.6472    0.0000 C   0  0
   12.1111   10.0640    0.0000 C   0  0
   11.3834    9.6472    0.0000 C   0  0
   10.6557   10.0640    0.0000 C   0  0
    9.9280    9.6472    0.0000 C   0  0
    9.2003   10.0640    0.0000 C   0  0
    8.4727    9.6472    0.0000 C   0  0
    7.7450   10.0640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012048

> <Synonyms>
LMGL03012048

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012048

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24729

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7083    7.3898    0.0000 C   0  0
   20.9861    6.9740    0.0000 C   0  0  1  0  0  0
   20.2642    7.3898    0.0000 C   0  0
   19.5420    6.9740    0.0000 O   0  0
   18.8200    7.3898    0.0000 C   0  0
   18.8200    8.2243    0.0000 O   0  0
   20.5688    6.2520    0.0000 O   0  0
   19.8468    5.8347    0.0000 C   0  0
   19.8468    5.0000    0.0000 O   0  0
   19.1249    6.2520    0.0000 C   0  0
   18.0980    6.9740    0.0000 C   0  0
   21.7083    8.2236    0.0000 O   0  0
   22.2978    8.8132    0.0000 C   0  0
   22.2978    9.6470    0.0000 C   0  0
   23.0199    8.3962    0.0000 O   0  0
   18.3973    5.8347    0.0000 C   0  0
   17.6696    6.2520    0.0000 C   0  0
   16.9419    5.8347    0.0000 C   0  0
   16.2143    5.8347    0.0000 C   0  0
   15.4866    6.2520    0.0000 C   0  0
   14.7589    5.8347    0.0000 C   0  0
   14.0312    5.8347    0.0000 C   0  0
   13.3036    6.2520    0.0000 C   0  0
   12.5759    5.8347    0.0000 C   0  0
   11.8482    5.8347    0.0000 C   0  0
   11.1205    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6652    5.8347    0.0000 C   0  0
    8.9375    6.2520    0.0000 C   0  0
    8.2098    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3705    7.3898    0.0000 C   0  0
   16.6428    6.9740    0.0000 C   0  0
   15.9151    7.3898    0.0000 C   0  0
   15.1874    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7321    6.9740    0.0000 C   0  0
   13.0044    6.9740    0.0000 C   0  0
   12.2767    7.3898    0.0000 C   0  0
   11.5491    6.9740    0.0000 C   0  0
   10.8214    6.9740    0.0000 C   0  0
   10.0937    7.3898    0.0000 C   0  0
    9.3660    6.9740    0.0000 C   0  0
    8.6384    6.9740    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1830    6.9740    0.0000 C   0  0
    6.4553    7.3898    0.0000 C   0  0
    5.7277    6.9740    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5707   10.0639    0.0000 C   0  0
   20.8431    9.6471    0.0000 C   0  0
   20.1154   10.0639    0.0000 C   0  0
   19.3877    9.6471    0.0000 C   0  0
   18.6601   10.0639    0.0000 C   0  0
   17.9324    9.6471    0.0000 C   0  0
   17.2047   10.0639    0.0000 C   0  0
   16.4770    9.6471    0.0000 C   0  0
   15.7494   10.0639    0.0000 C   0  0
   15.0217    9.6471    0.0000 C   0  0
   14.2940   10.0639    0.0000 C   0  0
   13.5663   10.0639    0.0000 C   0  0
   12.8387    9.6471    0.0000 C   0  0
   12.1110   10.0639    0.0000 C   0  0
   11.3833    9.6471    0.0000 C   0  0
   10.6556   10.0639    0.0000 C   0  0
    9.9280    9.6471    0.0000 C   0  0
    9.2003   10.0639    0.0000 C   0  0
    8.4726    9.6471    0.0000 C   0  0
    7.7449   10.0639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012049

> <Synonyms>
LMGL03012049

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012049

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24730

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1364    7.3898    0.0000 C   0  0
   21.4142    6.9740    0.0000 C   0  0  1  0  0  0
   20.6923    7.3898    0.0000 C   0  0
   19.9701    6.9740    0.0000 O   0  0
   19.2483    7.3898    0.0000 C   0  0
   19.2483    8.2242    0.0000 O   0  0
   20.9970    6.2520    0.0000 O   0  0
   20.2750    5.8347    0.0000 C   0  0
   20.2750    5.0000    0.0000 O   0  0
   19.5531    6.2520    0.0000 C   0  0
   18.5263    6.9740    0.0000 C   0  0
   22.1364    8.2235    0.0000 O   0  0
   22.7260    8.8131    0.0000 C   0  0
   22.7260    9.6469    0.0000 C   0  0
   23.4481    8.3961    0.0000 O   0  0
   18.8255    5.8347    0.0000 C   0  0
   18.0978    6.2520    0.0000 C   0  0
   17.3702    5.8347    0.0000 C   0  0
   16.6425    6.2520    0.0000 C   0  0
   15.9149    5.8347    0.0000 C   0  0
   15.1872    6.2520    0.0000 C   0  0
   14.4596    5.8347    0.0000 C   0  0
   13.7319    6.2520    0.0000 C   0  0
   13.0042    6.2520    0.0000 C   0  0
   12.2766    5.8347    0.0000 C   0  0
   11.5489    6.2520    0.0000 C   0  0
   10.8213    6.2520    0.0000 C   0  0
   10.0936    5.8347    0.0000 C   0  0
    9.3659    6.2520    0.0000 C   0  0
    8.6383    6.2520    0.0000 C   0  0
    7.9106    5.8347    0.0000 C   0  0
    7.1830    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7277    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7987    7.3898    0.0000 C   0  0
   17.0710    6.9740    0.0000 C   0  0
   16.3434    7.3898    0.0000 C   0  0
   15.6157    6.9740    0.0000 C   0  0
   14.8881    7.3898    0.0000 C   0  0
   14.1604    6.9740    0.0000 C   0  0
   13.4327    7.3898    0.0000 C   0  0
   12.7051    7.3898    0.0000 C   0  0
   11.9774    6.9740    0.0000 C   0  0
   11.2498    7.3898    0.0000 C   0  0
   10.5221    7.3898    0.0000 C   0  0
    9.7945    6.9740    0.0000 C   0  0
    9.0668    7.3898    0.0000 C   0  0
    8.3391    6.9740    0.0000 C   0  0
    7.6115    7.3898    0.0000 C   0  0
    6.8838    6.9740    0.0000 C   0  0
   21.9989   10.0638    0.0000 C   0  0
   21.2712    9.6470    0.0000 C   0  0
   20.5436   10.0638    0.0000 C   0  0
   19.8159    9.6470    0.0000 C   0  0
   19.0883   10.0638    0.0000 C   0  0
   18.3606    9.6470    0.0000 C   0  0
   17.6330   10.0638    0.0000 C   0  0
   16.9053    9.6470    0.0000 C   0  0
   16.1776    9.6470    0.0000 C   0  0
   15.4500   10.0638    0.0000 C   0  0
   14.7223    9.6470    0.0000 C   0  0
   13.9947    9.6470    0.0000 C   0  0
   13.2670   10.0638    0.0000 C   0  0
   12.5393    9.6470    0.0000 C   0  0
   11.8117    9.6470    0.0000 C   0  0
   11.0840   10.0638    0.0000 C   0  0
   10.3564    9.6470    0.0000 C   0  0
    9.6287   10.0638    0.0000 C   0  0
    8.9011    9.6470    0.0000 C   0  0
    8.1734   10.0638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012050

> <Synonyms>
LMGL03012050

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012050

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24731

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1038    7.3852    0.0000 C   0  0
   21.3829    6.9702    0.0000 C   0  0  1  0  0  0
   20.6624    7.3852    0.0000 C   0  0
   19.9416    6.9702    0.0000 O   0  0
   19.2211    7.3852    0.0000 C   0  0
   19.2211    8.2181    0.0000 O   0  0
   20.9664    6.2496    0.0000 O   0  0
   20.2458    5.8331    0.0000 C   0  0
   20.2458    5.0000    0.0000 O   0  0
   19.5253    6.2496    0.0000 C   0  0
   18.5005    6.9702    0.0000 C   0  0
   22.1038    8.2174    0.0000 O   0  0
   22.6921    8.8059    0.0000 C   0  0
   22.6921    9.6380    0.0000 C   0  0
   23.4129    8.3897    0.0000 O   0  0
   18.7991    5.8331    0.0000 C   0  0
   18.0729    6.2496    0.0000 C   0  0
   17.3466    5.8331    0.0000 C   0  0
   16.6203    6.2496    0.0000 C   0  0
   15.8941    5.8331    0.0000 C   0  0
   15.1678    6.2496    0.0000 C   0  0
   14.4415    5.8331    0.0000 C   0  0
   13.7152    6.2496    0.0000 C   0  0
   12.9890    5.8331    0.0000 C   0  0
   12.2627    6.2496    0.0000 C   0  0
   11.5364    5.8331    0.0000 C   0  0
   10.8102    5.8331    0.0000 C   0  0
   10.0839    6.2496    0.0000 C   0  0
    9.3576    5.8331    0.0000 C   0  0
    8.6314    6.2496    0.0000 C   0  0
    7.9051    5.8331    0.0000 C   0  0
    7.1788    6.2496    0.0000 C   0  0
    6.4525    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7743    7.3852    0.0000 C   0  0
   17.0480    6.9702    0.0000 C   0  0
   16.3217    7.3852    0.0000 C   0  0
   15.5955    6.9702    0.0000 C   0  0
   14.8692    7.3852    0.0000 C   0  0
   14.1429    6.9702    0.0000 C   0  0
   13.4167    7.3852    0.0000 C   0  0
   12.6904    7.3852    0.0000 C   0  0
   11.9641    6.9702    0.0000 C   0  0
   11.2379    7.3852    0.0000 C   0  0
   10.5116    7.3852    0.0000 C   0  0
    9.7853    6.9702    0.0000 C   0  0
    9.0590    7.3852    0.0000 C   0  0
    8.3328    7.3852    0.0000 C   0  0
    7.6065    6.9702    0.0000 C   0  0
    6.8802    7.3852    0.0000 C   0  0
   21.9665   10.0541    0.0000 C   0  0
   21.2402    9.6381    0.0000 C   0  0
   20.5139   10.0541    0.0000 C   0  0
   19.7877    9.6381    0.0000 C   0  0
   19.0614   10.0541    0.0000 C   0  0
   18.3351    9.6381    0.0000 C   0  0
   17.6089   10.0541    0.0000 C   0  0
   16.8826    9.6381    0.0000 C   0  0
   16.1563    9.6381    0.0000 C   0  0
   15.4300   10.0541    0.0000 C   0  0
   14.7038    9.6381    0.0000 C   0  0
   13.9775    9.6381    0.0000 C   0  0
   13.2512   10.0541    0.0000 C   0  0
   12.5250    9.6381    0.0000 C   0  0
   11.7987    9.6381    0.0000 C   0  0
   11.0724   10.0541    0.0000 C   0  0
   10.3462    9.6381    0.0000 C   0  0
    9.6199   10.0541    0.0000 C   0  0
    8.8936    9.6381    0.0000 C   0  0
    8.1673   10.0541    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012051

> <Synonyms>
LMGL03012051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012051

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24732

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.9743    7.3671    0.0000 C   0  0
   21.2589    6.9553    0.0000 C   0  0  1  0  0  0
   20.5439    7.3671    0.0000 C   0  0
   19.8285    6.9553    0.0000 O   0  0
   19.1134    7.3671    0.0000 C   0  0
   19.1134    8.1937    0.0000 O   0  0
   20.8456    6.2401    0.0000 O   0  0
   20.1304    5.8268    0.0000 C   0  0
   20.1304    5.0000    0.0000 O   0  0
   19.4154    6.2401    0.0000 C   0  0
   18.3983    6.9553    0.0000 C   0  0
   21.9743    8.1930    0.0000 O   0  0
   22.5582    8.7771    0.0000 C   0  0
   22.5582    9.6029    0.0000 C   0  0
   23.2735    8.3640    0.0000 O   0  0
   18.6947    5.8268    0.0000 C   0  0
   17.9739    6.2401    0.0000 C   0  0
   17.2531    5.8268    0.0000 C   0  0
   16.5324    6.2401    0.0000 C   0  0
   15.8116    5.8268    0.0000 C   0  0
   15.0908    6.2401    0.0000 C   0  0
   14.3701    5.8268    0.0000 C   0  0
   13.6493    6.2401    0.0000 C   0  0
   12.9285    5.8268    0.0000 C   0  0
   12.2077    6.2401    0.0000 C   0  0
   11.4870    5.8268    0.0000 C   0  0
   10.7662    6.2401    0.0000 C   0  0
   10.0454    5.8268    0.0000 C   0  0
    9.3246    6.2401    0.0000 C   0  0
    8.6039    5.8268    0.0000 C   0  0
    7.8831    6.2401    0.0000 C   0  0
    7.1623    5.8268    0.0000 C   0  0
    6.4415    6.2401    0.0000 C   0  0
    5.7208    5.8268    0.0000 C   0  0
    5.0000    6.2401    0.0000 C   0  0
   17.6776    7.3671    0.0000 C   0  0
   16.9568    6.9553    0.0000 C   0  0
   16.2361    7.3671    0.0000 C   0  0
   15.5153    6.9553    0.0000 C   0  0
   14.7945    7.3671    0.0000 C   0  0
   14.0737    6.9553    0.0000 C   0  0
   13.3530    7.3671    0.0000 C   0  0
   12.6322    6.9553    0.0000 C   0  0
   11.9114    7.3671    0.0000 C   0  0
   11.1906    6.9553    0.0000 C   0  0
   10.4699    7.3671    0.0000 C   0  0
    9.7491    6.9553    0.0000 C   0  0
    9.0283    7.3671    0.0000 C   0  0
    8.3075    6.9553    0.0000 C   0  0
    7.5868    7.3671    0.0000 C   0  0
    6.8660    6.9553    0.0000 C   0  0
    6.1452    7.3671    0.0000 C   0  0
   21.8381   10.0159    0.0000 C   0  0
   21.1173    9.6030    0.0000 C   0  0
   20.3965   10.0159    0.0000 C   0  0
   19.6757    9.6030    0.0000 C   0  0
   18.9550   10.0159    0.0000 C   0  0
   18.2342    9.6030    0.0000 C   0  0
   17.5134   10.0159    0.0000 C   0  0
   16.7927    9.6030    0.0000 C   0  0
   16.0719    9.6030    0.0000 C   0  0
   15.3511   10.0159    0.0000 C   0  0
   14.6303    9.6030    0.0000 C   0  0
   13.9096    9.6030    0.0000 C   0  0
   13.1888   10.0159    0.0000 C   0  0
   12.4680    9.6030    0.0000 C   0  0
   11.7472    9.6030    0.0000 C   0  0
   11.0265   10.0159    0.0000 C   0  0
   10.3057    9.6030    0.0000 C   0  0
    9.5849   10.0159    0.0000 C   0  0
    8.8641    9.6030    0.0000 C   0  0
    8.1434   10.0159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012052

> <Synonyms>
LMGL03012052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24733

> <Molecular_Formula>
C66H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5501    7.3672    0.0000 C   0  0
   20.8347    6.9553    0.0000 C   0  0  1  0  0  0
   20.1196    7.3672    0.0000 C   0  0
   19.4042    6.9553    0.0000 O   0  0
   18.6892    7.3672    0.0000 C   0  0
   18.6892    8.1938    0.0000 O   0  0
   20.4213    6.2401    0.0000 O   0  0
   19.7062    5.8268    0.0000 C   0  0
   19.7062    5.0000    0.0000 O   0  0
   18.9911    6.2401    0.0000 C   0  0
   17.9740    6.9553    0.0000 C   0  0
   21.5501    8.1931    0.0000 O   0  0
   22.1340    8.7771    0.0000 C   0  0
   22.1340    9.6030    0.0000 C   0  0
   22.8493    8.3641    0.0000 O   0  0
   18.2704    5.8268    0.0000 C   0  0
   17.5496    6.2401    0.0000 C   0  0
   16.8288    5.8268    0.0000 C   0  0
   16.1081    6.2401    0.0000 C   0  0
   15.3873    5.8268    0.0000 C   0  0
   14.6665    6.2401    0.0000 C   0  0
   13.9457    5.8268    0.0000 C   0  0
   13.2249    6.2401    0.0000 C   0  0
   12.5041    5.8268    0.0000 C   0  0
   11.7834    6.2401    0.0000 C   0  0
   11.0626    5.8268    0.0000 C   0  0
   10.3418    6.2401    0.0000 C   0  0
    9.6210    5.8268    0.0000 C   0  0
    8.9002    6.2401    0.0000 C   0  0
    8.1795    5.8268    0.0000 C   0  0
    7.4587    6.2401    0.0000 C   0  0
    6.7379    5.8268    0.0000 C   0  0
    6.0171    6.2401    0.0000 C   0  0
    5.2963    5.8268    0.0000 C   0  0
   17.2533    7.3672    0.0000 C   0  0
   16.5325    6.9553    0.0000 C   0  0
   15.8117    7.3672    0.0000 C   0  0
   15.0910    6.9553    0.0000 C   0  0
   14.3702    7.3672    0.0000 C   0  0
   13.6494    6.9553    0.0000 C   0  0
   12.9286    7.3672    0.0000 C   0  0
   12.2078    6.9553    0.0000 C   0  0
   11.4870    7.3672    0.0000 C   0  0
   10.7663    6.9553    0.0000 C   0  0
   10.0455    7.3672    0.0000 C   0  0
    9.3247    6.9553    0.0000 C   0  0
    8.6039    7.3672    0.0000 C   0  0
    7.8831    6.9553    0.0000 C   0  0
    7.1623    7.3672    0.0000 C   0  0
    6.4416    6.9553    0.0000 C   0  0
    5.7208    7.3672    0.0000 C   0  0
    5.0000    6.9553    0.0000 C   0  0
   21.4138   10.0159    0.0000 C   0  0
   20.6930    9.6031    0.0000 C   0  0
   19.9723   10.0159    0.0000 C   0  0
   19.2515    9.6031    0.0000 C   0  0
   18.5307   10.0159    0.0000 C   0  0
   17.8099    9.6031    0.0000 C   0  0
   17.0891   10.0159    0.0000 C   0  0
   16.3683    9.6031    0.0000 C   0  0
   15.6476    9.6031    0.0000 C   0  0
   14.9268   10.0159    0.0000 C   0  0
   14.2060    9.6031    0.0000 C   0  0
   13.4852    9.6031    0.0000 C   0  0
   12.7644   10.0159    0.0000 C   0  0
   12.0436    9.6031    0.0000 C   0  0
   11.3229    9.6031    0.0000 C   0  0
   10.6021   10.0159    0.0000 C   0  0
    9.8813    9.6031    0.0000 C   0  0
    9.1605   10.0159    0.0000 C   0  0
    8.4397    9.6031    0.0000 C   0  0
    7.7190   10.0159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012053

> <Synonyms>
LMGL03012053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012053

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24734

> <Molecular_Formula>
C66H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7404    7.3944    0.0000 C   0  0
   21.0168    6.9778    0.0000 C   0  0  1  0  0  0
   20.2935    7.3944    0.0000 C   0  0
   19.5699    6.9778    0.0000 O   0  0
   18.8466    7.3944    0.0000 C   0  0
   18.8466    8.2305    0.0000 O   0  0
   20.5986    6.2544    0.0000 O   0  0
   19.8752    5.8363    0.0000 C   0  0
   19.8752    5.0000    0.0000 O   0  0
   19.1520    6.2544    0.0000 C   0  0
   18.1232    6.9778    0.0000 C   0  0
   21.7404    8.2298    0.0000 O   0  0
   22.3310    8.8205    0.0000 C   0  0
   22.3310    9.6559    0.0000 C   0  0
   23.0545    8.4027    0.0000 O   0  0
   18.4230    5.8363    0.0000 C   0  0
   17.6939    6.2544    0.0000 C   0  0
   16.9648    5.8363    0.0000 C   0  0
   16.2358    5.8363    0.0000 C   0  0
   15.5067    6.2544    0.0000 C   0  0
   14.7776    5.8363    0.0000 C   0  0
   14.0486    5.8363    0.0000 C   0  0
   13.3195    6.2544    0.0000 C   0  0
   12.5904    5.8363    0.0000 C   0  0
   11.8614    5.8363    0.0000 C   0  0
   11.1323    6.2544    0.0000 C   0  0
   10.4032    5.8363    0.0000 C   0  0
    9.6741    5.8363    0.0000 C   0  0
    8.9451    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7579    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3942    7.3944    0.0000 C   0  0
   16.6651    6.9778    0.0000 C   0  0
   15.9360    7.3944    0.0000 C   0  0
   15.2070    6.9778    0.0000 C   0  0
   14.4779    7.3944    0.0000 C   0  0
   13.7488    6.9778    0.0000 C   0  0
   13.0198    7.3944    0.0000 C   0  0
   12.2907    6.9778    0.0000 C   0  0
   11.5616    7.3944    0.0000 C   0  0
   10.8326    7.3944    0.0000 C   0  0
   10.1035    6.9778    0.0000 C   0  0
    9.3744    7.3944    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9163    7.3944    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3944    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3944    0.0000 C   0  0
   21.6025   10.0736    0.0000 C   0  0
   20.8735    9.6560    0.0000 C   0  0
   20.1444   10.0736    0.0000 C   0  0
   19.4153    9.6560    0.0000 C   0  0
   18.6863   10.0736    0.0000 C   0  0
   17.9572    9.6560    0.0000 C   0  0
   17.2281   10.0736    0.0000 C   0  0
   16.4991    9.6560    0.0000 C   0  0
   15.7700    9.6560    0.0000 C   0  0
   15.0409   10.0736    0.0000 C   0  0
   14.3118    9.6560    0.0000 C   0  0
   13.5828    9.6560    0.0000 C   0  0
   12.8537   10.0736    0.0000 C   0  0
   12.1246    9.6560    0.0000 C   0  0
   11.3956    9.6560    0.0000 C   0  0
   10.6665   10.0736    0.0000 C   0  0
    9.9374    9.6560    0.0000 C   0  0
    9.2084   10.0736    0.0000 C   0  0
    8.4793    9.6560    0.0000 C   0  0
    7.7502   10.0736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012054

> <Synonyms>
LMGL03012054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012054

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24735

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7401    7.3944    0.0000 C   0  0
   21.0165    6.9778    0.0000 C   0  0  1  0  0  0
   20.2933    7.3944    0.0000 C   0  0
   19.5697    6.9778    0.0000 O   0  0
   18.8464    7.3944    0.0000 C   0  0
   18.8464    8.2304    0.0000 O   0  0
   20.5984    6.2544    0.0000 O   0  0
   19.8751    5.8363    0.0000 C   0  0
   19.8751    5.0000    0.0000 O   0  0
   19.1518    6.2544    0.0000 C   0  0
   18.1230    6.9778    0.0000 C   0  0
   21.7401    8.2297    0.0000 O   0  0
   22.3308    8.8205    0.0000 C   0  0
   22.3308    9.6559    0.0000 C   0  0
   23.0543    8.4027    0.0000 O   0  0
   18.4228    5.8363    0.0000 C   0  0
   17.6938    6.2544    0.0000 C   0  0
   16.9647    5.8363    0.0000 C   0  0
   16.2356    5.8363    0.0000 C   0  0
   15.5066    6.2544    0.0000 C   0  0
   14.7775    5.8363    0.0000 C   0  0
   14.0484    5.8363    0.0000 C   0  0
   13.3194    6.2544    0.0000 C   0  0
   12.5903    5.8363    0.0000 C   0  0
   11.8613    5.8363    0.0000 C   0  0
   11.1322    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6741    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7578    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3940    7.3944    0.0000 C   0  0
   16.6650    6.9778    0.0000 C   0  0
   15.9359    7.3944    0.0000 C   0  0
   15.2068    6.9778    0.0000 C   0  0
   14.4778    7.3944    0.0000 C   0  0
   13.7487    6.9778    0.0000 C   0  0
   13.0197    7.3944    0.0000 C   0  0
   12.2906    6.9778    0.0000 C   0  0
   11.5615    7.3944    0.0000 C   0  0
   10.8325    7.3944    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3744    7.3944    0.0000 C   0  0
    8.6453    7.3944    0.0000 C   0  0
    7.9162    6.9778    0.0000 C   0  0
    7.1872    7.3944    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3944    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6023   10.0736    0.0000 C   0  0
   20.8733    9.6560    0.0000 C   0  0
   20.1442   10.0736    0.0000 C   0  0
   19.4151    9.6560    0.0000 C   0  0
   18.6861   10.0736    0.0000 C   0  0
   17.9570    9.6560    0.0000 C   0  0
   17.2280   10.0736    0.0000 C   0  0
   16.4989    9.6560    0.0000 C   0  0
   15.7698    9.6560    0.0000 C   0  0
   15.0408   10.0736    0.0000 C   0  0
   14.3117    9.6560    0.0000 C   0  0
   13.5827    9.6560    0.0000 C   0  0
   12.8536   10.0736    0.0000 C   0  0
   12.1245    9.6560    0.0000 C   0  0
   11.3955    9.6560    0.0000 C   0  0
   10.6664   10.0736    0.0000 C   0  0
    9.9374    9.6560    0.0000 C   0  0
    9.2083   10.0736    0.0000 C   0  0
    8.4792    9.6560    0.0000 C   0  0
    7.7502   10.0736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012055

> <Synonyms>
LMGL03012055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012055

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24736

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7399    7.3943    0.0000 C   0  0
   21.0163    6.9778    0.0000 C   0  0  1  0  0  0
   20.2931    7.3943    0.0000 C   0  0
   19.5695    6.9778    0.0000 O   0  0
   18.8462    7.3943    0.0000 C   0  0
   18.8462    8.2304    0.0000 O   0  0
   20.5982    6.2544    0.0000 O   0  0
   19.8749    5.8363    0.0000 C   0  0
   19.8749    5.0000    0.0000 O   0  0
   19.1516    6.2544    0.0000 C   0  0
   18.1228    6.9778    0.0000 C   0  0
   21.7399    8.2297    0.0000 O   0  0
   22.3306    8.8204    0.0000 C   0  0
   22.3306    9.6558    0.0000 C   0  0
   23.0540    8.4026    0.0000 O   0  0
   18.4226    5.8363    0.0000 C   0  0
   17.6936    6.2544    0.0000 C   0  0
   16.9645    5.8363    0.0000 C   0  0
   16.2355    6.2544    0.0000 C   0  0
   15.5064    5.8363    0.0000 C   0  0
   14.7774    6.2544    0.0000 C   0  0
   14.0483    6.2544    0.0000 C   0  0
   13.3193    5.8363    0.0000 C   0  0
   12.5902    6.2544    0.0000 C   0  0
   11.8612    6.2544    0.0000 C   0  0
   11.1321    5.8363    0.0000 C   0  0
   10.4031    6.2544    0.0000 C   0  0
    9.6740    6.2544    0.0000 C   0  0
    8.9450    5.8363    0.0000 C   0  0
    8.2159    6.2544    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7578    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3939    7.3943    0.0000 C   0  0
   16.6648    6.9778    0.0000 C   0  0
   15.9358    7.3943    0.0000 C   0  0
   15.2067    6.9778    0.0000 C   0  0
   14.4777    7.3943    0.0000 C   0  0
   13.7486    6.9778    0.0000 C   0  0
   13.0196    6.9778    0.0000 C   0  0
   12.2905    7.3943    0.0000 C   0  0
   11.5615    6.9778    0.0000 C   0  0
   10.8324    6.9778    0.0000 C   0  0
   10.1034    7.3943    0.0000 C   0  0
    9.3743    6.9778    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9162    7.3943    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3943    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3943    0.0000 C   0  0
   21.6021   10.0735    0.0000 C   0  0
   20.8731    9.6559    0.0000 C   0  0
   20.1440   10.0735    0.0000 C   0  0
   19.4150    9.6559    0.0000 C   0  0
   18.6859   10.0735    0.0000 C   0  0
   17.9569    9.6559    0.0000 C   0  0
   17.2278   10.0735    0.0000 C   0  0
   16.4988    9.6559    0.0000 C   0  0
   15.7697    9.6559    0.0000 C   0  0
   15.0407   10.0735    0.0000 C   0  0
   14.3116    9.6559    0.0000 C   0  0
   13.5826    9.6559    0.0000 C   0  0
   12.8535   10.0735    0.0000 C   0  0
   12.1244    9.6559    0.0000 C   0  0
   11.3954    9.6559    0.0000 C   0  0
   10.6663   10.0735    0.0000 C   0  0
    9.9373    9.6559    0.0000 C   0  0
    9.2082   10.0735    0.0000 C   0  0
    8.4792    9.6559    0.0000 C   0  0
    7.7501   10.0735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012056

> <Synonyms>
LMGL03012056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012056

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24737

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0078    7.3718    0.0000 C   0  0
   21.2911    6.9592    0.0000 C   0  0  1  0  0  0
   20.5746    7.3718    0.0000 C   0  0
   19.8578    6.9592    0.0000 O   0  0
   19.1413    7.3718    0.0000 C   0  0
   19.1413    8.2000    0.0000 O   0  0
   20.8769    6.2426    0.0000 O   0  0
   20.1603    5.8284    0.0000 C   0  0
   20.1603    5.0000    0.0000 O   0  0
   19.4438    6.2426    0.0000 C   0  0
   18.4247    6.9592    0.0000 C   0  0
   22.0078    8.1993    0.0000 O   0  0
   22.5929    8.7845    0.0000 C   0  0
   22.5929    9.6120    0.0000 C   0  0
   23.3096    8.3707    0.0000 O   0  0
   18.7218    5.8284    0.0000 C   0  0
   17.9996    6.2426    0.0000 C   0  0
   17.2774    5.8284    0.0000 C   0  0
   16.5552    6.2426    0.0000 C   0  0
   15.8330    5.8284    0.0000 C   0  0
   15.1108    6.2426    0.0000 C   0  0
   14.3886    5.8284    0.0000 C   0  0
   13.6664    6.2426    0.0000 C   0  0
   12.9442    5.8284    0.0000 C   0  0
   12.2220    6.2426    0.0000 C   0  0
   11.4998    5.8284    0.0000 C   0  0
   10.7776    5.8284    0.0000 C   0  0
   10.0554    6.2426    0.0000 C   0  0
    9.3332    5.8284    0.0000 C   0  0
    8.6110    5.8284    0.0000 C   0  0
    7.8888    6.2426    0.0000 C   0  0
    7.1666    5.8284    0.0000 C   0  0
    6.4444    6.2426    0.0000 C   0  0
    5.7222    5.8284    0.0000 C   0  0
    5.0000    6.2426    0.0000 C   0  0
   17.7027    7.3718    0.0000 C   0  0
   16.9805    6.9592    0.0000 C   0  0
   16.2583    7.3718    0.0000 C   0  0
   15.5361    6.9592    0.0000 C   0  0
   14.8139    7.3718    0.0000 C   0  0
   14.0917    6.9592    0.0000 C   0  0
   13.3695    7.3718    0.0000 C   0  0
   12.6473    6.9592    0.0000 C   0  0
   11.9251    7.3718    0.0000 C   0  0
   11.2029    6.9592    0.0000 C   0  0
   10.4807    7.3718    0.0000 C   0  0
    9.7585    6.9592    0.0000 C   0  0
    9.0363    7.3718    0.0000 C   0  0
    8.3141    6.9592    0.0000 C   0  0
    7.5919    7.3718    0.0000 C   0  0
    6.8697    6.9592    0.0000 C   0  0
   21.8713   10.0258    0.0000 C   0  0
   21.1491    9.6121    0.0000 C   0  0
   20.4269   10.0258    0.0000 C   0  0
   19.7047    9.6121    0.0000 C   0  0
   18.9825   10.0258    0.0000 C   0  0
   18.2603    9.6121    0.0000 C   0  0
   17.5381   10.0258    0.0000 C   0  0
   16.8160    9.6121    0.0000 C   0  0
   16.0938   10.0258    0.0000 C   0  0
   15.3716    9.6121    0.0000 C   0  0
   14.6494   10.0258    0.0000 C   0  0
   13.9272   10.0258    0.0000 C   0  0
   13.2050    9.6121    0.0000 C   0  0
   12.4828   10.0258    0.0000 C   0  0
   11.7606   10.0258    0.0000 C   0  0
   11.0384    9.6121    0.0000 C   0  0
   10.3162   10.0258    0.0000 C   0  0
    9.5940    9.6121    0.0000 C   0  0
    8.8718   10.0258    0.0000 C   0  0
    8.1496    9.6121    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012057

> <Synonyms>
LMGL03012057

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012057

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24738

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0719    7.3808    0.0000 C   0  0
   21.3525    6.9665    0.0000 C   0  0  1  0  0  0
   20.6333    7.3808    0.0000 C   0  0
   19.9138    6.9665    0.0000 O   0  0
   19.1946    7.3808    0.0000 C   0  0
   19.1946    8.2121    0.0000 O   0  0
   20.9367    6.2473    0.0000 O   0  0
   20.2175    5.8315    0.0000 C   0  0
   20.2175    5.0000    0.0000 O   0  0
   19.4983    6.2473    0.0000 C   0  0
   18.4753    6.9665    0.0000 C   0  0
   22.0719    8.2114    0.0000 O   0  0
   22.6592    8.7988    0.0000 C   0  0
   22.6592    9.6294    0.0000 C   0  0
   23.3786    8.3834    0.0000 O   0  0
   18.7735    5.8315    0.0000 C   0  0
   18.0485    6.2473    0.0000 C   0  0
   17.3236    5.8315    0.0000 C   0  0
   16.5987    6.2473    0.0000 C   0  0
   15.8738    5.8315    0.0000 C   0  0
   15.1489    6.2473    0.0000 C   0  0
   14.4239    5.8315    0.0000 C   0  0
   13.6990    6.2473    0.0000 C   0  0
   12.9741    6.2473    0.0000 C   0  0
   12.2492    5.8315    0.0000 C   0  0
   11.5243    6.2473    0.0000 C   0  0
   10.7994    6.2473    0.0000 C   0  0
   10.0744    5.8315    0.0000 C   0  0
    9.3495    6.2473    0.0000 C   0  0
    8.6246    6.2473    0.0000 C   0  0
    7.8997    5.8315    0.0000 C   0  0
    7.1748    6.2473    0.0000 C   0  0
    6.4498    5.8315    0.0000 C   0  0
    5.7249    6.2473    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.7505    7.3808    0.0000 C   0  0
   17.0256    6.9665    0.0000 C   0  0
   16.3007    7.3808    0.0000 C   0  0
   15.5758    6.9665    0.0000 C   0  0
   14.8508    7.3808    0.0000 C   0  0
   14.1259    6.9665    0.0000 C   0  0
   13.4010    7.3808    0.0000 C   0  0
   12.6761    7.3808    0.0000 C   0  0
   11.9512    6.9665    0.0000 C   0  0
   11.2262    7.3808    0.0000 C   0  0
   10.5013    6.9665    0.0000 C   0  0
    9.7764    7.3808    0.0000 C   0  0
    9.0515    6.9665    0.0000 C   0  0
    8.3266    7.3808    0.0000 C   0  0
    7.6017    6.9665    0.0000 C   0  0
    6.8767    7.3808    0.0000 C   0  0
   21.9349   10.0447    0.0000 C   0  0
   21.2100    9.6295    0.0000 C   0  0
   20.4851   10.0447    0.0000 C   0  0
   19.7602    9.6295    0.0000 C   0  0
   19.0352   10.0447    0.0000 C   0  0
   18.3103    9.6295    0.0000 C   0  0
   17.5854   10.0447    0.0000 C   0  0
   16.8605    9.6295    0.0000 C   0  0
   16.1356   10.0447    0.0000 C   0  0
   15.4106    9.6295    0.0000 C   0  0
   14.6857   10.0447    0.0000 C   0  0
   13.9608   10.0447    0.0000 C   0  0
   13.2359    9.6295    0.0000 C   0  0
   12.5110   10.0447    0.0000 C   0  0
   11.7860   10.0447    0.0000 C   0  0
   11.0611    9.6295    0.0000 C   0  0
   10.3362   10.0447    0.0000 C   0  0
    9.6113    9.6295    0.0000 C   0  0
    8.8864   10.0447    0.0000 C   0  0
    8.1615    9.6295    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012058

> <Synonyms>
LMGL03012058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012058

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24739

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0395    7.3762    0.0000 C   0  0
   21.3214    6.9628    0.0000 C   0  0  1  0  0  0
   20.6036    7.3762    0.0000 C   0  0
   19.8855    6.9628    0.0000 O   0  0
   19.1677    7.3762    0.0000 C   0  0
   19.1677    8.2060    0.0000 O   0  0
   20.9065    6.2449    0.0000 O   0  0
   20.1885    5.8300    0.0000 C   0  0
   20.1885    5.0000    0.0000 O   0  0
   19.4707    6.2449    0.0000 C   0  0
   18.4497    6.9628    0.0000 C   0  0
   22.0395    8.2053    0.0000 O   0  0
   22.6257    8.7916    0.0000 C   0  0
   22.6257    9.6206    0.0000 C   0  0
   23.3437    8.3769    0.0000 O   0  0
   18.7473    5.8300    0.0000 C   0  0
   18.0238    6.2449    0.0000 C   0  0
   17.3002    5.8300    0.0000 C   0  0
   16.5767    6.2449    0.0000 C   0  0
   15.8531    5.8300    0.0000 C   0  0
   15.1296    6.2449    0.0000 C   0  0
   14.4060    5.8300    0.0000 C   0  0
   13.6825    6.2449    0.0000 C   0  0
   12.9590    5.8300    0.0000 C   0  0
   12.2354    6.2449    0.0000 C   0  0
   11.5119    5.8300    0.0000 C   0  0
   10.7883    5.8300    0.0000 C   0  0
   10.0648    6.2449    0.0000 C   0  0
    9.3413    5.8300    0.0000 C   0  0
    8.6177    6.2449    0.0000 C   0  0
    7.8942    5.8300    0.0000 C   0  0
    7.1706    6.2449    0.0000 C   0  0
    6.4471    5.8300    0.0000 C   0  0
    5.7235    6.2449    0.0000 C   0  0
    5.0000    5.8300    0.0000 C   0  0
   17.7263    7.3762    0.0000 C   0  0
   17.0028    6.9628    0.0000 C   0  0
   16.2792    7.3762    0.0000 C   0  0
   15.5557    6.9628    0.0000 C   0  0
   14.8321    7.3762    0.0000 C   0  0
   14.1086    6.9628    0.0000 C   0  0
   13.3850    7.3762    0.0000 C   0  0
   12.6615    7.3762    0.0000 C   0  0
   11.9380    6.9628    0.0000 C   0  0
   11.2144    7.3762    0.0000 C   0  0
   10.4909    7.3762    0.0000 C   0  0
    9.7673    6.9628    0.0000 C   0  0
    9.0438    7.3762    0.0000 C   0  0
    8.3203    6.9628    0.0000 C   0  0
    7.5967    7.3762    0.0000 C   0  0
    6.8732    6.9628    0.0000 C   0  0
   21.9027   10.0351    0.0000 C   0  0
   21.1792    9.6207    0.0000 C   0  0
   20.4557   10.0351    0.0000 C   0  0
   19.7321    9.6207    0.0000 C   0  0
   19.0086   10.0351    0.0000 C   0  0
   18.2850    9.6207    0.0000 C   0  0
   17.5615   10.0351    0.0000 C   0  0
   16.8379    9.6207    0.0000 C   0  0
   16.1144   10.0351    0.0000 C   0  0
   15.3909    9.6207    0.0000 C   0  0
   14.6673   10.0351    0.0000 C   0  0
   13.9438   10.0351    0.0000 C   0  0
   13.2202    9.6207    0.0000 C   0  0
   12.4967   10.0351    0.0000 C   0  0
   11.7732   10.0351    0.0000 C   0  0
   11.0496    9.6207    0.0000 C   0  0
   10.3261   10.0351    0.0000 C   0  0
    9.6025    9.6207    0.0000 C   0  0
    8.8790   10.0351    0.0000 C   0  0
    8.1554    9.6207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012059

> <Synonyms>
LMGL03012059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012059

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24740

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0393    7.3762    0.0000 C   0  0
   21.3212    6.9628    0.0000 C   0  0  1  0  0  0
   20.6034    7.3762    0.0000 C   0  0
   19.8853    6.9628    0.0000 O   0  0
   19.1675    7.3762    0.0000 C   0  0
   19.1675    8.2060    0.0000 O   0  0
   20.9063    6.2449    0.0000 O   0  0
   20.1884    5.8300    0.0000 C   0  0
   20.1884    5.0000    0.0000 O   0  0
   19.4706    6.2449    0.0000 C   0  0
   18.4496    6.9628    0.0000 C   0  0
   22.0393    8.2052    0.0000 O   0  0
   22.6255    8.7915    0.0000 C   0  0
   22.6255    9.6206    0.0000 C   0  0
   23.3435    8.3769    0.0000 O   0  0
   18.7471    5.8300    0.0000 C   0  0
   18.0236    6.2449    0.0000 C   0  0
   17.3001    5.8300    0.0000 C   0  0
   16.5765    6.2449    0.0000 C   0  0
   15.8530    5.8300    0.0000 C   0  0
   15.1295    6.2449    0.0000 C   0  0
   14.4059    5.8300    0.0000 C   0  0
   13.6824    6.2449    0.0000 C   0  0
   12.9589    5.8300    0.0000 C   0  0
   12.2353    6.2449    0.0000 C   0  0
   11.5118    5.8300    0.0000 C   0  0
   10.7883    6.2449    0.0000 C   0  0
   10.0647    5.8300    0.0000 C   0  0
    9.3412    6.2449    0.0000 C   0  0
    8.6177    5.8300    0.0000 C   0  0
    7.8941    6.2449    0.0000 C   0  0
    7.1706    5.8300    0.0000 C   0  0
    6.4471    6.2449    0.0000 C   0  0
    5.7235    5.8300    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
   17.7261    7.3762    0.0000 C   0  0
   17.0026    6.9628    0.0000 C   0  0
   16.2791    7.3762    0.0000 C   0  0
   15.5555    6.9628    0.0000 C   0  0
   14.8320    7.3762    0.0000 C   0  0
   14.1085    6.9628    0.0000 C   0  0
   13.3849    7.3762    0.0000 C   0  0
   12.6614    7.3762    0.0000 C   0  0
   11.9379    6.9628    0.0000 C   0  0
   11.2143    7.3762    0.0000 C   0  0
   10.4908    7.3762    0.0000 C   0  0
    9.7673    6.9628    0.0000 C   0  0
    9.0437    7.3762    0.0000 C   0  0
    8.3202    7.3762    0.0000 C   0  0
    7.5967    6.9628    0.0000 C   0  0
    6.8731    7.3762    0.0000 C   0  0
   21.9025   10.0351    0.0000 C   0  0
   21.1790    9.6207    0.0000 C   0  0
   20.4555   10.0351    0.0000 C   0  0
   19.7319    9.6207    0.0000 C   0  0
   19.0084   10.0351    0.0000 C   0  0
   18.2849    9.6207    0.0000 C   0  0
   17.5613   10.0351    0.0000 C   0  0
   16.8378    9.6207    0.0000 C   0  0
   16.1143   10.0351    0.0000 C   0  0
   15.3907    9.6207    0.0000 C   0  0
   14.6672   10.0351    0.0000 C   0  0
   13.9437   10.0351    0.0000 C   0  0
   13.2201    9.6207    0.0000 C   0  0
   12.4966   10.0351    0.0000 C   0  0
   11.7731   10.0351    0.0000 C   0  0
   11.0495    9.6207    0.0000 C   0  0
   10.3260   10.0351    0.0000 C   0  0
    9.6025    9.6207    0.0000 C   0  0
    8.8789   10.0351    0.0000 C   0  0
    8.1554    9.6207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012060

> <Synonyms>
LMGL03012060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012060

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24741

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.2247    7.3629    0.0000 C   0  0
   20.5106    6.9518    0.0000 C   0  0  1  0  0  0
   19.7968    7.3629    0.0000 C   0  0
   19.0827    6.9518    0.0000 O   0  0
   18.3689    7.3629    0.0000 C   0  0
   18.3689    8.1881    0.0000 O   0  0
   20.0980    6.2379    0.0000 O   0  0
   19.3841    5.8253    0.0000 C   0  0
   19.3841    5.0000    0.0000 O   0  0
   18.6703    6.2379    0.0000 C   0  0
   17.6550    6.9518    0.0000 C   0  0
   21.2247    8.1874    0.0000 O   0  0
   21.8076    8.7704    0.0000 C   0  0
   21.8076    9.5948    0.0000 C   0  0
   22.5216    8.3580    0.0000 O   0  0
   17.9509    5.8253    0.0000 C   0  0
   17.2314    6.2379    0.0000 C   0  0
   16.5119    5.8253    0.0000 C   0  0
   15.7924    6.2379    0.0000 C   0  0
   15.0729    5.8253    0.0000 C   0  0
   14.3535    6.2379    0.0000 C   0  0
   13.6340    5.8253    0.0000 C   0  0
   12.9145    6.2379    0.0000 C   0  0
   12.1950    5.8253    0.0000 C   0  0
   11.4755    6.2379    0.0000 C   0  0
   10.7560    5.8253    0.0000 C   0  0
   10.0365    6.2379    0.0000 C   0  0
    9.3170    5.8253    0.0000 C   0  0
    8.5975    6.2379    0.0000 C   0  0
    7.8780    5.8253    0.0000 C   0  0
    7.1585    6.2379    0.0000 C   0  0
    6.4390    5.8253    0.0000 C   0  0
    5.7195    6.2379    0.0000 C   0  0
    5.0000    5.8253    0.0000 C   0  0
   16.9356    7.3629    0.0000 C   0  0
   16.2161    6.9518    0.0000 C   0  0
   15.4966    7.3629    0.0000 C   0  0
   14.7772    6.9518    0.0000 C   0  0
   14.0577    7.3629    0.0000 C   0  0
   13.3382    6.9518    0.0000 C   0  0
   12.6187    7.3629    0.0000 C   0  0
   11.8992    6.9518    0.0000 C   0  0
   11.1797    7.3629    0.0000 C   0  0
   10.4602    6.9518    0.0000 C   0  0
    9.7407    7.3629    0.0000 C   0  0
    9.0212    6.9518    0.0000 C   0  0
    8.3017    7.3629    0.0000 C   0  0
    7.5822    6.9518    0.0000 C   0  0
    6.8627    7.3629    0.0000 C   0  0
    6.1432    6.9518    0.0000 C   0  0
    5.4237    7.3629    0.0000 C   0  0
   21.0887   10.0070    0.0000 C   0  0
   20.3692    9.5949    0.0000 C   0  0
   19.6497   10.0070    0.0000 C   0  0
   18.9302    9.5949    0.0000 C   0  0
   18.2108   10.0070    0.0000 C   0  0
   17.4913    9.5949    0.0000 C   0  0
   16.7718   10.0070    0.0000 C   0  0
   16.0523    9.5949    0.0000 C   0  0
   15.3328   10.0070    0.0000 C   0  0
   14.6133    9.5949    0.0000 C   0  0
   13.8938   10.0070    0.0000 C   0  0
   13.1743   10.0070    0.0000 C   0  0
   12.4548    9.5949    0.0000 C   0  0
   11.7353   10.0070    0.0000 C   0  0
   11.0158   10.0070    0.0000 C   0  0
   10.2963    9.5949    0.0000 C   0  0
    9.5768   10.0070    0.0000 C   0  0
    8.8573    9.5949    0.0000 C   0  0
    8.1378   10.0070    0.0000 C   0  0
    7.4183    9.5949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012061

> <Synonyms>
LMGL03012061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012061

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24742

> <Molecular_Formula>
C65H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6772    7.3854    0.0000 C   0  0
   20.9563    6.9703    0.0000 C   0  0  1  0  0  0
   20.2358    7.3854    0.0000 C   0  0
   19.5149    6.9703    0.0000 O   0  0
   18.7943    7.3854    0.0000 C   0  0
   18.7943    8.2183    0.0000 O   0  0
   20.5398    6.2497    0.0000 O   0  0
   19.8191    5.8331    0.0000 C   0  0
   19.8191    5.0000    0.0000 O   0  0
   19.0986    6.2497    0.0000 C   0  0
   18.0737    6.9703    0.0000 C   0  0
   21.6772    8.2176    0.0000 O   0  0
   22.2656    8.8061    0.0000 C   0  0
   22.2656    9.6384    0.0000 C   0  0
   22.9864    8.3899    0.0000 O   0  0
   18.3724    5.8331    0.0000 C   0  0
   17.6460    6.2497    0.0000 C   0  0
   16.9197    5.8331    0.0000 C   0  0
   16.1934    5.8331    0.0000 C   0  0
   15.4671    6.2497    0.0000 C   0  0
   14.7408    5.8331    0.0000 C   0  0
   14.0144    5.8331    0.0000 C   0  0
   13.2881    6.2497    0.0000 C   0  0
   12.5618    5.8331    0.0000 C   0  0
   11.8355    5.8331    0.0000 C   0  0
   11.1092    6.2497    0.0000 C   0  0
   10.3828    5.8331    0.0000 C   0  0
    9.6565    5.8331    0.0000 C   0  0
    8.9302    6.2497    0.0000 C   0  0
    8.2039    5.8331    0.0000 C   0  0
    7.4776    5.8331    0.0000 C   0  0
    6.7512    6.2497    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3474    7.3854    0.0000 C   0  0
   16.6211    6.9703    0.0000 C   0  0
   15.8948    7.3854    0.0000 C   0  0
   15.1685    6.9703    0.0000 C   0  0
   14.4422    7.3854    0.0000 C   0  0
   13.7158    6.9703    0.0000 C   0  0
   12.9895    7.3854    0.0000 C   0  0
   12.2632    6.9703    0.0000 C   0  0
   11.5369    7.3854    0.0000 C   0  0
   10.8106    6.9703    0.0000 C   0  0
   10.0842    7.3854    0.0000 C   0  0
    9.3579    6.9703    0.0000 C   0  0
    8.6316    7.3854    0.0000 C   0  0
    7.9053    6.9703    0.0000 C   0  0
    7.1790    7.3854    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3854    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5399   10.0545    0.0000 C   0  0
   20.8136    9.6385    0.0000 C   0  0
   20.0873   10.0545    0.0000 C   0  0
   19.3610    9.6385    0.0000 C   0  0
   18.6346   10.0545    0.0000 C   0  0
   17.9083    9.6385    0.0000 C   0  0
   17.1820   10.0545    0.0000 C   0  0
   16.4557    9.6385    0.0000 C   0  0
   15.7294   10.0545    0.0000 C   0  0
   15.0030    9.6385    0.0000 C   0  0
   14.2767   10.0545    0.0000 C   0  0
   13.5504   10.0545    0.0000 C   0  0
   12.8241    9.6385    0.0000 C   0  0
   12.0978   10.0545    0.0000 C   0  0
   11.3714   10.0545    0.0000 C   0  0
   10.6451    9.6385    0.0000 C   0  0
    9.9188   10.0545    0.0000 C   0  0
    9.1925    9.6385    0.0000 C   0  0
    8.4662   10.0545    0.0000 C   0  0
    7.7398    9.6385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012062

> <Synonyms>
LMGL03012062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012062

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24743

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6770    7.3853    0.0000 C   0  0
   20.9561    6.9703    0.0000 C   0  0  1  0  0  0
   20.2356    7.3853    0.0000 C   0  0
   19.5147    6.9703    0.0000 O   0  0
   18.7942    7.3853    0.0000 C   0  0
   18.7942    8.2183    0.0000 O   0  0
   20.5396    6.2497    0.0000 O   0  0
   19.8190    5.8331    0.0000 C   0  0
   19.8190    5.0000    0.0000 O   0  0
   19.0984    6.2497    0.0000 C   0  0
   18.0735    6.9703    0.0000 C   0  0
   21.6770    8.2176    0.0000 O   0  0
   22.2654    8.8061    0.0000 C   0  0
   22.2654    9.6383    0.0000 C   0  0
   22.9862    8.3899    0.0000 O   0  0
   18.3722    5.8331    0.0000 C   0  0
   17.6459    6.2497    0.0000 C   0  0
   16.9196    5.8331    0.0000 C   0  0
   16.1933    5.8331    0.0000 C   0  0
   15.4669    6.2497    0.0000 C   0  0
   14.7406    5.8331    0.0000 C   0  0
   14.0143    5.8331    0.0000 C   0  0
   13.2880    6.2497    0.0000 C   0  0
   12.5617    5.8331    0.0000 C   0  0
   11.8354    5.8331    0.0000 C   0  0
   11.1091    6.2497    0.0000 C   0  0
   10.3828    5.8331    0.0000 C   0  0
    9.6565    5.8331    0.0000 C   0  0
    8.9301    6.2497    0.0000 C   0  0
    8.2038    5.8331    0.0000 C   0  0
    7.4775    6.2497    0.0000 C   0  0
    6.7512    5.8331    0.0000 C   0  0
    6.0249    6.2497    0.0000 C   0  0
   17.3473    7.3853    0.0000 C   0  0
   16.6210    6.9703    0.0000 C   0  0
   15.8947    7.3853    0.0000 C   0  0
   15.1684    6.9703    0.0000 C   0  0
   14.4420    7.3853    0.0000 C   0  0
   13.7157    6.9703    0.0000 C   0  0
   12.9894    7.3853    0.0000 C   0  0
   12.2631    6.9703    0.0000 C   0  0
   11.5368    7.3853    0.0000 C   0  0
   10.8105    7.3853    0.0000 C   0  0
   10.0842    6.9703    0.0000 C   0  0
    9.3579    7.3853    0.0000 C   0  0
    8.6316    6.9703    0.0000 C   0  0
    7.9052    7.3853    0.0000 C   0  0
    7.1789    6.9703    0.0000 C   0  0
    6.4526    7.3853    0.0000 C   0  0
    5.7263    6.9703    0.0000 C   0  0
    5.0000    7.3853    0.0000 C   0  0
   21.5397   10.0544    0.0000 C   0  0
   20.8134    9.6384    0.0000 C   0  0
   20.0871   10.0544    0.0000 C   0  0
   19.3608    9.6384    0.0000 C   0  0
   18.6345   10.0544    0.0000 C   0  0
   17.9082    9.6384    0.0000 C   0  0
   17.1818   10.0544    0.0000 C   0  0
   16.4555    9.6384    0.0000 C   0  0
   15.7292   10.0544    0.0000 C   0  0
   15.0029    9.6384    0.0000 C   0  0
   14.2766   10.0544    0.0000 C   0  0
   13.5503   10.0544    0.0000 C   0  0
   12.8240    9.6384    0.0000 C   0  0
   12.0977   10.0544    0.0000 C   0  0
   11.3714   10.0544    0.0000 C   0  0
   10.6450    9.6384    0.0000 C   0  0
    9.9187   10.0544    0.0000 C   0  0
    9.1924    9.6384    0.0000 C   0  0
    8.4661   10.0544    0.0000 C   0  0
    7.7398    9.6384    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012063

> <Synonyms>
LMGL03012063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012063

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24744

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6768    7.3853    0.0000 C   0  0
   20.9559    6.9703    0.0000 C   0  0  1  0  0  0
   20.2354    7.3853    0.0000 C   0  0
   19.5145    6.9703    0.0000 O   0  0
   18.7940    7.3853    0.0000 C   0  0
   18.7940    8.2182    0.0000 O   0  0
   20.5394    6.2496    0.0000 O   0  0
   19.8188    5.8331    0.0000 C   0  0
   19.8188    5.0000    0.0000 O   0  0
   19.0982    6.2496    0.0000 C   0  0
   18.0733    6.9703    0.0000 C   0  0
   21.6768    8.2175    0.0000 O   0  0
   22.2652    8.8060    0.0000 C   0  0
   22.2652    9.6382    0.0000 C   0  0
   22.9859    8.3898    0.0000 O   0  0
   18.3720    5.8331    0.0000 C   0  0
   17.6457    6.2496    0.0000 C   0  0
   16.9194    5.8331    0.0000 C   0  0
   16.1931    6.2496    0.0000 C   0  0
   15.4668    5.8331    0.0000 C   0  0
   14.7405    6.2496    0.0000 C   0  0
   14.0142    6.2496    0.0000 C   0  0
   13.2879    5.8331    0.0000 C   0  0
   12.5616    6.2496    0.0000 C   0  0
   11.8353    6.2496    0.0000 C   0  0
   11.1090    5.8331    0.0000 C   0  0
   10.3827    6.2496    0.0000 C   0  0
    9.6564    6.2496    0.0000 C   0  0
    8.9301    5.8331    0.0000 C   0  0
    8.2038    6.2496    0.0000 C   0  0
    7.4775    5.8331    0.0000 C   0  0
    6.7512    6.2496    0.0000 C   0  0
    6.0249    5.8331    0.0000 C   0  0
   17.3471    7.3853    0.0000 C   0  0
   16.6208    6.9703    0.0000 C   0  0
   15.8945    7.3853    0.0000 C   0  0
   15.1682    6.9703    0.0000 C   0  0
   14.4419    7.3853    0.0000 C   0  0
   13.7156    6.9703    0.0000 C   0  0
   12.9893    7.3853    0.0000 C   0  0
   12.2630    6.9703    0.0000 C   0  0
   11.5367    7.3853    0.0000 C   0  0
   10.8104    7.3853    0.0000 C   0  0
   10.0841    6.9703    0.0000 C   0  0
    9.3578    7.3853    0.0000 C   0  0
    8.6315    7.3853    0.0000 C   0  0
    7.9052    6.9703    0.0000 C   0  0
    7.1789    7.3853    0.0000 C   0  0
    6.4526    6.9703    0.0000 C   0  0
    5.7263    7.3853    0.0000 C   0  0
    5.0000    6.9703    0.0000 C   0  0
   21.5395   10.0544    0.0000 C   0  0
   20.8132    9.6383    0.0000 C   0  0
   20.0869   10.0544    0.0000 C   0  0
   19.3606    9.6383    0.0000 C   0  0
   18.6343   10.0544    0.0000 C   0  0
   17.9080    9.6383    0.0000 C   0  0
   17.1817   10.0544    0.0000 C   0  0
   16.4554    9.6383    0.0000 C   0  0
   15.7291   10.0544    0.0000 C   0  0
   15.0028    9.6383    0.0000 C   0  0
   14.2765   10.0544    0.0000 C   0  0
   13.5502   10.0544    0.0000 C   0  0
   12.8239    9.6383    0.0000 C   0  0
   12.0976   10.0544    0.0000 C   0  0
   11.3713   10.0544    0.0000 C   0  0
   10.6450    9.6383    0.0000 C   0  0
    9.9187   10.0544    0.0000 C   0  0
    9.1924    9.6383    0.0000 C   0  0
    8.4661   10.0544    0.0000 C   0  0
    7.7398    9.6383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012064

> <Synonyms>
LMGL03012064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012064

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24745

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1735    7.3949    0.0000 C   0  0
   21.4498    6.9782    0.0000 C   0  0  1  0  0  0
   20.7263    7.3949    0.0000 C   0  0
   20.0026    6.9782    0.0000 O   0  0
   19.2791    7.3949    0.0000 C   0  0
   19.2791    8.2312    0.0000 O   0  0
   21.0316    6.2547    0.0000 O   0  0
   20.3080    5.8365    0.0000 C   0  0
   20.3080    5.0000    0.0000 O   0  0
   19.5846    6.2547    0.0000 C   0  0
   18.5555    6.9782    0.0000 C   0  0
   22.1735    8.2305    0.0000 O   0  0
   22.7643    8.8214    0.0000 C   0  0
   22.7643    9.6570    0.0000 C   0  0
   23.4880    8.4035    0.0000 O   0  0
   18.8554    5.8365    0.0000 C   0  0
   18.1262    6.2547    0.0000 C   0  0
   17.3970    5.8365    0.0000 C   0  0
   16.6677    6.2547    0.0000 C   0  0
   15.9385    5.8365    0.0000 C   0  0
   15.2093    5.8365    0.0000 C   0  0
   14.4800    6.2547    0.0000 C   0  0
   13.7508    5.8365    0.0000 C   0  0
   13.0216    5.8365    0.0000 C   0  0
   12.2923    6.2547    0.0000 C   0  0
   11.5631    5.8365    0.0000 C   0  0
   10.8339    5.8365    0.0000 C   0  0
   10.1046    6.2547    0.0000 C   0  0
    9.3754    5.8365    0.0000 C   0  0
    8.6462    5.8365    0.0000 C   0  0
    7.9169    6.2547    0.0000 C   0  0
    7.1877    5.8365    0.0000 C   0  0
    6.4585    6.2547    0.0000 C   0  0
    5.7292    5.8365    0.0000 C   0  0
    5.0000    6.2547    0.0000 C   0  0
   17.8264    7.3949    0.0000 C   0  0
   17.0972    6.9782    0.0000 C   0  0
   16.3679    7.3949    0.0000 C   0  0
   15.6387    6.9782    0.0000 C   0  0
   14.9095    7.3949    0.0000 C   0  0
   14.1802    6.9782    0.0000 C   0  0
   13.4510    7.3949    0.0000 C   0  0
   12.7218    7.3949    0.0000 C   0  0
   11.9925    6.9782    0.0000 C   0  0
   11.2633    7.3949    0.0000 C   0  0
   10.5341    6.9782    0.0000 C   0  0
    9.8048    7.3949    0.0000 C   0  0
    9.0756    6.9782    0.0000 C   0  0
    8.3464    7.3949    0.0000 C   0  0
    7.6171    6.9782    0.0000 C   0  0
   22.0357   10.0748    0.0000 C   0  0
   21.3065    9.6571    0.0000 C   0  0
   20.5772   10.0748    0.0000 C   0  0
   19.8480    9.6571    0.0000 C   0  0
   19.1188   10.0748    0.0000 C   0  0
   18.3895   10.0748    0.0000 C   0  0
   17.6603    9.6571    0.0000 C   0  0
   16.9311   10.0748    0.0000 C   0  0
   16.2018   10.0748    0.0000 C   0  0
   15.4726    9.6571    0.0000 C   0  0
   14.7434   10.0748    0.0000 C   0  0
   14.0141   10.0748    0.0000 C   0  0
   13.2849    9.6571    0.0000 C   0  0
   12.5557   10.0748    0.0000 C   0  0
   11.8264   10.0748    0.0000 C   0  0
   11.0972    9.6571    0.0000 C   0  0
   10.3680   10.0748    0.0000 C   0  0
    9.6387    9.6571    0.0000 C   0  0
    8.9095   10.0748    0.0000 C   0  0
    8.1803    9.6571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012065

> <Synonyms>
LMGL03012065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012065

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24746

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1403    7.3903    0.0000 C   0  0
   21.4179    6.9744    0.0000 C   0  0  1  0  0  0
   20.6958    7.3903    0.0000 C   0  0
   19.9735    6.9744    0.0000 O   0  0
   19.2514    7.3903    0.0000 C   0  0
   19.2514    8.2249    0.0000 O   0  0
   21.0005    6.2523    0.0000 O   0  0
   20.2783    5.8349    0.0000 C   0  0
   20.2783    5.0000    0.0000 O   0  0
   19.5563    6.2523    0.0000 C   0  0
   18.5293    6.9744    0.0000 C   0  0
   22.1403    8.2242    0.0000 O   0  0
   22.7299    8.8140    0.0000 C   0  0
   22.7299    9.6479    0.0000 C   0  0
   23.4521    8.3969    0.0000 O   0  0
   18.8286    5.8349    0.0000 C   0  0
   18.1008    6.2523    0.0000 C   0  0
   17.3729    5.8349    0.0000 C   0  0
   16.6451    6.2523    0.0000 C   0  0
   15.9173    5.8349    0.0000 C   0  0
   15.1895    6.2523    0.0000 C   0  0
   14.4617    5.8349    0.0000 C   0  0
   13.7338    6.2523    0.0000 C   0  0
   13.0060    5.8349    0.0000 C   0  0
   12.2782    6.2523    0.0000 C   0  0
   11.5504    5.8349    0.0000 C   0  0
   10.8226    5.8349    0.0000 C   0  0
   10.0947    6.2523    0.0000 C   0  0
    9.3669    5.8349    0.0000 C   0  0
    8.6391    5.8349    0.0000 C   0  0
    7.9113    6.2523    0.0000 C   0  0
    7.1835    5.8349    0.0000 C   0  0
    6.4556    6.2523    0.0000 C   0  0
    5.7278    5.8349    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
   17.8015    7.3903    0.0000 C   0  0
   17.0737    6.9744    0.0000 C   0  0
   16.3459    7.3903    0.0000 C   0  0
   15.6181    6.9744    0.0000 C   0  0
   14.8903    7.3903    0.0000 C   0  0
   14.1624    6.9744    0.0000 C   0  0
   13.4346    7.3903    0.0000 C   0  0
   12.7068    7.3903    0.0000 C   0  0
   11.9790    6.9744    0.0000 C   0  0
   11.2512    7.3903    0.0000 C   0  0
   10.5233    7.3903    0.0000 C   0  0
    9.7955    6.9744    0.0000 C   0  0
    9.0677    7.3903    0.0000 C   0  0
    8.3399    6.9744    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
   22.0027   10.0649    0.0000 C   0  0
   21.2749    9.6480    0.0000 C   0  0
   20.5470   10.0649    0.0000 C   0  0
   19.8192    9.6480    0.0000 C   0  0
   19.0914   10.0649    0.0000 C   0  0
   18.3636   10.0649    0.0000 C   0  0
   17.6358    9.6480    0.0000 C   0  0
   16.9079   10.0649    0.0000 C   0  0
   16.1801   10.0649    0.0000 C   0  0
   15.4523    9.6480    0.0000 C   0  0
   14.7245   10.0649    0.0000 C   0  0
   13.9967   10.0649    0.0000 C   0  0
   13.2688    9.6480    0.0000 C   0  0
   12.5410   10.0649    0.0000 C   0  0
   11.8132   10.0649    0.0000 C   0  0
   11.0854    9.6480    0.0000 C   0  0
   10.3576   10.0649    0.0000 C   0  0
    9.6297    9.6480    0.0000 C   0  0
    8.9019   10.0649    0.0000 C   0  0
    8.1741    9.6480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012066

> <Synonyms>
LMGL03012066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012066

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24747

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1044    7.3853    0.0000 C   0  0
   21.3835    6.9703    0.0000 C   0  0  1  0  0  0
   20.6630    7.3853    0.0000 C   0  0
   19.9421    6.9703    0.0000 O   0  0
   19.2216    7.3853    0.0000 C   0  0
   19.2216    8.2182    0.0000 O   0  0
   20.9670    6.2496    0.0000 O   0  0
   20.2463    5.8331    0.0000 C   0  0
   20.2463    5.0000    0.0000 O   0  0
   19.5258    6.2496    0.0000 C   0  0
   18.5009    6.9703    0.0000 C   0  0
   22.1044    8.2175    0.0000 O   0  0
   22.6928    8.8060    0.0000 C   0  0
   22.6928    9.6382    0.0000 C   0  0
   23.4135    8.3898    0.0000 O   0  0
   18.7996    5.8331    0.0000 C   0  0
   18.0733    6.2496    0.0000 C   0  0
   17.3470    5.8331    0.0000 C   0  0
   16.6207    6.2496    0.0000 C   0  0
   15.8944    5.8331    0.0000 C   0  0
   15.1681    6.2496    0.0000 C   0  0
   14.4418    5.8331    0.0000 C   0  0
   13.7155    6.2496    0.0000 C   0  0
   12.9892    6.2496    0.0000 C   0  0
   12.2630    5.8331    0.0000 C   0  0
   11.5367    6.2496    0.0000 C   0  0
   10.8104    6.2496    0.0000 C   0  0
   10.0841    5.8331    0.0000 C   0  0
    9.3578    6.2496    0.0000 C   0  0
    8.6315    6.2496    0.0000 C   0  0
    7.9052    5.8331    0.0000 C   0  0
    7.1789    6.2496    0.0000 C   0  0
    6.4526    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7747    7.3853    0.0000 C   0  0
   17.0484    6.9703    0.0000 C   0  0
   16.3221    7.3853    0.0000 C   0  0
   15.5958    6.9703    0.0000 C   0  0
   14.8695    7.3853    0.0000 C   0  0
   14.1432    6.9703    0.0000 C   0  0
   13.4170    7.3853    0.0000 C   0  0
   12.6907    6.9703    0.0000 C   0  0
   11.9644    7.3853    0.0000 C   0  0
   11.2381    6.9703    0.0000 C   0  0
   10.5118    7.3853    0.0000 C   0  0
    9.7855    6.9703    0.0000 C   0  0
    9.0592    7.3853    0.0000 C   0  0
    8.3329    6.9703    0.0000 C   0  0
    7.6066    7.3853    0.0000 C   0  0
    6.8803    6.9703    0.0000 C   0  0
   21.9671   10.0543    0.0000 C   0  0
   21.2408    9.6383    0.0000 C   0  0
   20.5145   10.0543    0.0000 C   0  0
   19.7882    9.6383    0.0000 C   0  0
   19.0619   10.0543    0.0000 C   0  0
   18.3356   10.0543    0.0000 C   0  0
   17.6093    9.6383    0.0000 C   0  0
   16.8830   10.0543    0.0000 C   0  0
   16.1567   10.0543    0.0000 C   0  0
   15.4304    9.6383    0.0000 C   0  0
   14.7041   10.0543    0.0000 C   0  0
   13.9778   10.0543    0.0000 C   0  0
   13.2515    9.6383    0.0000 C   0  0
   12.5252   10.0543    0.0000 C   0  0
   11.7989   10.0543    0.0000 C   0  0
   11.0726    9.6383    0.0000 C   0  0
   10.3463   10.0543    0.0000 C   0  0
    9.6200    9.6383    0.0000 C   0  0
    8.8937   10.0543    0.0000 C   0  0
    8.1675    9.6383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012067

> <Synonyms>
LMGL03012067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012067

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24748

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0718    7.3807    0.0000 C   0  0
   21.3523    6.9665    0.0000 C   0  0  1  0  0  0
   20.6331    7.3807    0.0000 C   0  0
   19.9137    6.9665    0.0000 O   0  0
   19.1945    7.3807    0.0000 C   0  0
   19.1945    8.2121    0.0000 O   0  0
   20.9366    6.2473    0.0000 O   0  0
   20.2173    5.8315    0.0000 C   0  0
   20.2173    5.0000    0.0000 O   0  0
   19.4982    6.2473    0.0000 C   0  0
   18.4752    6.9665    0.0000 C   0  0
   22.0718    8.2114    0.0000 O   0  0
   22.6591    8.7987    0.0000 C   0  0
   22.6591    9.6294    0.0000 C   0  0
   23.3785    8.3833    0.0000 O   0  0
   18.7733    5.8315    0.0000 C   0  0
   18.0484    6.2473    0.0000 C   0  0
   17.3235    5.8315    0.0000 C   0  0
   16.5986    6.2473    0.0000 C   0  0
   15.8737    5.8315    0.0000 C   0  0
   15.1488    6.2473    0.0000 C   0  0
   14.4239    5.8315    0.0000 C   0  0
   13.6990    6.2473    0.0000 C   0  0
   12.9740    5.8315    0.0000 C   0  0
   12.2491    6.2473    0.0000 C   0  0
   11.5242    5.8315    0.0000 C   0  0
   10.7993    5.8315    0.0000 C   0  0
   10.0744    6.2473    0.0000 C   0  0
    9.3495    5.8315    0.0000 C   0  0
    8.6246    6.2473    0.0000 C   0  0
    7.8997    5.8315    0.0000 C   0  0
    7.1747    6.2473    0.0000 C   0  0
    6.4498    5.8315    0.0000 C   0  0
    5.7249    6.2473    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.7504    7.3807    0.0000 C   0  0
   17.0255    6.9665    0.0000 C   0  0
   16.3006    7.3807    0.0000 C   0  0
   15.5757    6.9665    0.0000 C   0  0
   14.8508    7.3807    0.0000 C   0  0
   14.1258    6.9665    0.0000 C   0  0
   13.4009    7.3807    0.0000 C   0  0
   12.6760    7.3807    0.0000 C   0  0
   11.9511    6.9665    0.0000 C   0  0
   11.2262    7.3807    0.0000 C   0  0
   10.5013    6.9665    0.0000 C   0  0
    9.7764    7.3807    0.0000 C   0  0
    9.0515    6.9665    0.0000 C   0  0
    8.3265    7.3807    0.0000 C   0  0
    7.6016    6.9665    0.0000 C   0  0
    6.8767    7.3807    0.0000 C   0  0
   21.9348   10.0447    0.0000 C   0  0
   21.2099    9.6295    0.0000 C   0  0
   20.4849   10.0447    0.0000 C   0  0
   19.7600    9.6295    0.0000 C   0  0
   19.0351   10.0447    0.0000 C   0  0
   18.3102   10.0447    0.0000 C   0  0
   17.5853    9.6295    0.0000 C   0  0
   16.8604   10.0447    0.0000 C   0  0
   16.1355   10.0447    0.0000 C   0  0
   15.4106    9.6295    0.0000 C   0  0
   14.6856   10.0447    0.0000 C   0  0
   13.9607   10.0447    0.0000 C   0  0
   13.2358    9.6295    0.0000 C   0  0
   12.5109   10.0447    0.0000 C   0  0
   11.7860   10.0447    0.0000 C   0  0
   11.0611    9.6295    0.0000 C   0  0
   10.3362   10.0447    0.0000 C   0  0
    9.6113    9.6295    0.0000 C   0  0
    8.8863   10.0447    0.0000 C   0  0
    8.1614    9.6295    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012068

> <Synonyms>
LMGL03012068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012068

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24749

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0716    7.3807    0.0000 C   0  0
   21.3521    6.9665    0.0000 C   0  0  1  0  0  0
   20.6329    7.3807    0.0000 C   0  0
   19.9135    6.9665    0.0000 O   0  0
   19.1943    7.3807    0.0000 C   0  0
   19.1943    8.2120    0.0000 O   0  0
   20.9364    6.2472    0.0000 O   0  0
   20.2171    5.8315    0.0000 C   0  0
   20.2171    5.0000    0.0000 O   0  0
   19.4980    6.2472    0.0000 C   0  0
   18.4750    6.9665    0.0000 C   0  0
   22.0716    8.2113    0.0000 O   0  0
   22.6588    8.7987    0.0000 C   0  0
   22.6588    9.6293    0.0000 C   0  0
   23.3782    8.3833    0.0000 O   0  0
   18.7732    5.8315    0.0000 C   0  0
   18.0483    6.2472    0.0000 C   0  0
   17.3234    5.8315    0.0000 C   0  0
   16.5985    6.2472    0.0000 C   0  0
   15.8736    5.8315    0.0000 C   0  0
   15.1486    6.2472    0.0000 C   0  0
   14.4237    5.8315    0.0000 C   0  0
   13.6988    6.2472    0.0000 C   0  0
   12.9739    5.8315    0.0000 C   0  0
   12.2490    6.2472    0.0000 C   0  0
   11.5241    5.8315    0.0000 C   0  0
   10.7992    6.2472    0.0000 C   0  0
   10.0743    5.8315    0.0000 C   0  0
    9.3494    6.2472    0.0000 C   0  0
    8.6245    5.8315    0.0000 C   0  0
    7.8996    6.2472    0.0000 C   0  0
    7.1747    5.8315    0.0000 C   0  0
    6.4498    6.2472    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2472    0.0000 C   0  0
   17.7502    7.3807    0.0000 C   0  0
   17.0253    6.9665    0.0000 C   0  0
   16.3004    7.3807    0.0000 C   0  0
   15.5755    6.9665    0.0000 C   0  0
   14.8506    7.3807    0.0000 C   0  0
   14.1257    6.9665    0.0000 C   0  0
   13.4008    7.3807    0.0000 C   0  0
   12.6759    7.3807    0.0000 C   0  0
   11.9510    6.9665    0.0000 C   0  0
   11.2261    7.3807    0.0000 C   0  0
   10.5012    7.3807    0.0000 C   0  0
    9.7763    6.9665    0.0000 C   0  0
    9.0514    7.3807    0.0000 C   0  0
    8.3265    6.9665    0.0000 C   0  0
    7.6016    7.3807    0.0000 C   0  0
    6.8767    6.9665    0.0000 C   0  0
   21.9346   10.0446    0.0000 C   0  0
   21.2096    9.6294    0.0000 C   0  0
   20.4847   10.0446    0.0000 C   0  0
   19.7598    9.6294    0.0000 C   0  0
   19.0349   10.0446    0.0000 C   0  0
   18.3100   10.0446    0.0000 C   0  0
   17.5851    9.6294    0.0000 C   0  0
   16.8602   10.0446    0.0000 C   0  0
   16.1353   10.0446    0.0000 C   0  0
   15.4104    9.6294    0.0000 C   0  0
   14.6855   10.0446    0.0000 C   0  0
   13.9606   10.0446    0.0000 C   0  0
   13.2357    9.6294    0.0000 C   0  0
   12.5108   10.0446    0.0000 C   0  0
   11.7859   10.0446    0.0000 C   0  0
   11.0610    9.6294    0.0000 C   0  0
   10.3361   10.0446    0.0000 C   0  0
    9.6112    9.6294    0.0000 C   0  0
    8.8863   10.0446    0.0000 C   0  0
    8.1614    9.6294    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012069

> <Synonyms>
LMGL03012069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012069

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24750

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3809    7.3857    0.0000 C   0  0
   20.6599    6.9706    0.0000 C   0  0  1  0  0  0
   19.9392    7.3857    0.0000 C   0  0
   19.2183    6.9706    0.0000 O   0  0
   18.4976    7.3857    0.0000 C   0  0
   18.4976    8.2188    0.0000 O   0  0
   20.2433    6.2498    0.0000 O   0  0
   19.5226    5.8333    0.0000 C   0  0
   19.5226    5.0000    0.0000 O   0  0
   18.8019    6.2498    0.0000 C   0  0
   17.7768    6.9706    0.0000 C   0  0
   21.3809    8.2180    0.0000 O   0  0
   21.9694    8.8066    0.0000 C   0  0
   21.9694    9.6390    0.0000 C   0  0
   22.6903    8.3904    0.0000 O   0  0
   18.0756    5.8333    0.0000 C   0  0
   17.3492    6.2498    0.0000 C   0  0
   16.6227    5.8333    0.0000 C   0  0
   15.8963    6.2498    0.0000 C   0  0
   15.1699    5.8333    0.0000 C   0  0
   14.4435    6.2498    0.0000 C   0  0
   13.7171    5.8333    0.0000 C   0  0
   12.9906    6.2498    0.0000 C   0  0
   12.2642    5.8333    0.0000 C   0  0
   11.5378    6.2498    0.0000 C   0  0
   10.8114    5.8333    0.0000 C   0  0
   10.0849    6.2498    0.0000 C   0  0
    9.3585    5.8333    0.0000 C   0  0
    8.6321    6.2498    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2498    0.0000 C   0  0
    6.4528    5.8333    0.0000 C   0  0
    5.7264    6.2498    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.0505    7.3857    0.0000 C   0  0
   16.3241    6.9706    0.0000 C   0  0
   15.5977    7.3857    0.0000 C   0  0
   14.8713    6.9706    0.0000 C   0  0
   14.1448    7.3857    0.0000 C   0  0
   13.4184    6.9706    0.0000 C   0  0
   12.6920    7.3857    0.0000 C   0  0
   11.9656    7.3857    0.0000 C   0  0
   11.2391    6.9706    0.0000 C   0  0
   10.5127    7.3857    0.0000 C   0  0
    9.7863    7.3857    0.0000 C   0  0
    9.0599    6.9706    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6070    7.3857    0.0000 C   0  0
    6.8806    6.9706    0.0000 C   0  0
    6.1542    7.3857    0.0000 C   0  0
   21.2436   10.0552    0.0000 C   0  0
   20.5172    9.6391    0.0000 C   0  0
   19.7907   10.0552    0.0000 C   0  0
   19.0643    9.6391    0.0000 C   0  0
   18.3379   10.0552    0.0000 C   0  0
   17.6115   10.0552    0.0000 C   0  0
   16.8851    9.6391    0.0000 C   0  0
   16.1586   10.0552    0.0000 C   0  0
   15.4322   10.0552    0.0000 C   0  0
   14.7058    9.6391    0.0000 C   0  0
   13.9794   10.0552    0.0000 C   0  0
   13.2529   10.0552    0.0000 C   0  0
   12.5265    9.6391    0.0000 C   0  0
   11.8001   10.0552    0.0000 C   0  0
   11.0737   10.0552    0.0000 C   0  0
   10.3473    9.6391    0.0000 C   0  0
    9.6208   10.0552    0.0000 C   0  0
    8.8944    9.6391    0.0000 C   0  0
    8.1680   10.0552    0.0000 C   0  0
    7.4416    9.6391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012070

> <Synonyms>
LMGL03012070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24751

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0155    7.3950    0.0000 C   0  0
   20.2917    6.9783    0.0000 C   0  0  1  0  0  0
   19.5682    7.3950    0.0000 C   0  0
   18.8444    6.9783    0.0000 O   0  0
   18.1209    7.3950    0.0000 C   0  0
   18.1209    8.2313    0.0000 O   0  0
   19.8735    6.2547    0.0000 O   0  0
   19.1499    5.8365    0.0000 C   0  0
   19.1499    5.0000    0.0000 O   0  0
   18.4264    6.2547    0.0000 C   0  0
   17.3973    6.9783    0.0000 C   0  0
   21.0155    8.2306    0.0000 O   0  0
   21.6063    8.8215    0.0000 C   0  0
   21.6063    9.6571    0.0000 C   0  0
   22.3300    8.4036    0.0000 O   0  0
   17.6973    5.8365    0.0000 C   0  0
   16.9680    6.2547    0.0000 C   0  0
   16.2387    5.8365    0.0000 C   0  0
   15.5095    5.8365    0.0000 C   0  0
   14.7802    6.2547    0.0000 C   0  0
   14.0509    5.8365    0.0000 C   0  0
   13.3217    5.8365    0.0000 C   0  0
   12.5924    6.2547    0.0000 C   0  0
   11.8632    5.8365    0.0000 C   0  0
   11.1339    5.8365    0.0000 C   0  0
   10.4046    6.2547    0.0000 C   0  0
    9.6754    5.8365    0.0000 C   0  0
    8.9461    5.8365    0.0000 C   0  0
    8.2169    6.2547    0.0000 C   0  0
    7.4876    5.8365    0.0000 C   0  0
    6.7583    5.8365    0.0000 C   0  0
    6.0291    6.2547    0.0000 C   0  0
    5.2998    5.8365    0.0000 C   0  0
   16.6682    7.3950    0.0000 C   0  0
   15.9389    6.9783    0.0000 C   0  0
   15.2097    7.3950    0.0000 C   0  0
   14.4804    6.9783    0.0000 C   0  0
   13.7511    7.3950    0.0000 C   0  0
   13.0219    6.9783    0.0000 C   0  0
   12.2926    7.3950    0.0000 C   0  0
   11.5634    6.9783    0.0000 C   0  0
   10.8341    7.3950    0.0000 C   0  0
   10.1048    6.9783    0.0000 C   0  0
    9.3756    7.3950    0.0000 C   0  0
    8.6463    6.9783    0.0000 C   0  0
    7.9170    7.3950    0.0000 C   0  0
    7.1878    6.9783    0.0000 C   0  0
    6.4585    7.3950    0.0000 C   0  0
    5.7293    6.9783    0.0000 C   0  0
    5.0000    7.3950    0.0000 C   0  0
   20.8776   10.0750    0.0000 C   0  0
   20.1484    9.6572    0.0000 C   0  0
   19.4191   10.0750    0.0000 C   0  0
   18.6899    9.6572    0.0000 C   0  0
   17.9606   10.0750    0.0000 C   0  0
   17.2313   10.0750    0.0000 C   0  0
   16.5021    9.6572    0.0000 C   0  0
   15.7728   10.0750    0.0000 C   0  0
   15.0436   10.0750    0.0000 C   0  0
   14.3143    9.6572    0.0000 C   0  0
   13.5850   10.0750    0.0000 C   0  0
   12.8558   10.0750    0.0000 C   0  0
   12.1265    9.6572    0.0000 C   0  0
   11.3972   10.0750    0.0000 C   0  0
   10.6680   10.0750    0.0000 C   0  0
    9.9387    9.6572    0.0000 C   0  0
    9.2095   10.0750    0.0000 C   0  0
    8.4802    9.6572    0.0000 C   0  0
    7.7509   10.0750    0.0000 C   0  0
    7.0217    9.6572    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012071

> <Synonyms>
LMGL03012071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24752

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7087    7.3899    0.0000 C   0  0
   20.9865    6.9741    0.0000 C   0  0  1  0  0  0
   20.2646    7.3899    0.0000 C   0  0
   19.5423    6.9741    0.0000 O   0  0
   18.8204    7.3899    0.0000 C   0  0
   18.8204    8.2244    0.0000 O   0  0
   20.5692    6.2520    0.0000 O   0  0
   19.8471    5.8347    0.0000 C   0  0
   19.8471    5.0000    0.0000 O   0  0
   19.1252    6.2520    0.0000 C   0  0
   18.0984    6.9741    0.0000 C   0  0
   21.7087    8.2237    0.0000 O   0  0
   22.2983    8.8133    0.0000 C   0  0
   22.2983    9.6471    0.0000 C   0  0
   23.0204    8.3963    0.0000 O   0  0
   18.3976    5.8347    0.0000 C   0  0
   17.6699    6.2520    0.0000 C   0  0
   16.9422    5.8347    0.0000 C   0  0
   16.2145    5.8347    0.0000 C   0  0
   15.4869    6.2520    0.0000 C   0  0
   14.7592    5.8347    0.0000 C   0  0
   14.0315    5.8347    0.0000 C   0  0
   13.3038    6.2520    0.0000 C   0  0
   12.5761    5.8347    0.0000 C   0  0
   11.8484    5.8347    0.0000 C   0  0
   11.1207    6.2520    0.0000 C   0  0
   10.3930    5.8347    0.0000 C   0  0
    9.6653    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0269    6.2520    0.0000 C   0  0
   17.3708    7.3899    0.0000 C   0  0
   16.6431    6.9741    0.0000 C   0  0
   15.9154    7.3899    0.0000 C   0  0
   15.1877    6.9741    0.0000 C   0  0
   14.4600    7.3899    0.0000 C   0  0
   13.7323    6.9741    0.0000 C   0  0
   13.0046    7.3899    0.0000 C   0  0
   12.2769    6.9741    0.0000 C   0  0
   11.5492    7.3899    0.0000 C   0  0
   10.8215    6.9741    0.0000 C   0  0
   10.0938    7.3899    0.0000 C   0  0
    9.3662    6.9741    0.0000 C   0  0
    8.6385    7.3899    0.0000 C   0  0
    7.9108    6.9741    0.0000 C   0  0
    7.1831    7.3899    0.0000 C   0  0
    6.4554    6.9741    0.0000 C   0  0
    5.7277    7.3899    0.0000 C   0  0
    5.0000    6.9741    0.0000 C   0  0
   21.5712   10.0640    0.0000 C   0  0
   20.8435    9.6472    0.0000 C   0  0
   20.1158   10.0640    0.0000 C   0  0
   19.3881    9.6472    0.0000 C   0  0
   18.6604   10.0640    0.0000 C   0  0
   17.9327   10.0640    0.0000 C   0  0
   17.2050    9.6472    0.0000 C   0  0
   16.4773   10.0640    0.0000 C   0  0
   15.7496   10.0640    0.0000 C   0  0
   15.0219    9.6472    0.0000 C   0  0
   14.2942   10.0640    0.0000 C   0  0
   13.5666   10.0640    0.0000 C   0  0
   12.8389    9.6472    0.0000 C   0  0
   12.1112   10.0640    0.0000 C   0  0
   11.3835   10.0640    0.0000 C   0  0
   10.6558    9.6472    0.0000 C   0  0
    9.9281   10.0640    0.0000 C   0  0
    9.2004    9.6472    0.0000 C   0  0
    8.4727   10.0640    0.0000 C   0  0
    7.7450    9.6472    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012072

> <Synonyms>
LMGL03012072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24753

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7085    7.3898    0.0000 C   0  0
   20.9863    6.9740    0.0000 C   0  0  1  0  0  0
   20.2644    7.3898    0.0000 C   0  0
   19.5421    6.9740    0.0000 O   0  0
   18.8202    7.3898    0.0000 C   0  0
   18.8202    8.2243    0.0000 O   0  0
   20.5690    6.2520    0.0000 O   0  0
   19.8470    5.8347    0.0000 C   0  0
   19.8470    5.0000    0.0000 O   0  0
   19.1250    6.2520    0.0000 C   0  0
   18.0982    6.9740    0.0000 C   0  0
   21.7085    8.2236    0.0000 O   0  0
   22.2980    8.8133    0.0000 C   0  0
   22.2980    9.6471    0.0000 C   0  0
   23.0202    8.3963    0.0000 O   0  0
   18.3975    5.8347    0.0000 C   0  0
   17.6698    6.2520    0.0000 C   0  0
   16.9421    5.8347    0.0000 C   0  0
   16.2144    6.2520    0.0000 C   0  0
   15.4867    5.8347    0.0000 C   0  0
   14.7590    6.2520    0.0000 C   0  0
   14.0314    6.2520    0.0000 C   0  0
   13.3037    5.8347    0.0000 C   0  0
   12.5760    6.2520    0.0000 C   0  0
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   11.1206    5.8347    0.0000 C   0  0
   10.3929    6.2520    0.0000 C   0  0
    9.6653    6.2520    0.0000 C   0  0
    8.9376    5.8347    0.0000 C   0  0
    8.2099    6.2520    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
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   17.3706    7.3898    0.0000 C   0  0
   16.6429    6.9740    0.0000 C   0  0
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   15.1876    6.9740    0.0000 C   0  0
   14.4599    7.3898    0.0000 C   0  0
   13.7322    6.9740    0.0000 C   0  0
   13.0045    7.3898    0.0000 C   0  0
   12.2768    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8215    7.3898    0.0000 C   0  0
   10.0938    6.9740    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    6.9740    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1830    6.9740    0.0000 C   0  0
    6.4554    7.3898    0.0000 C   0  0
    5.7277    6.9740    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5710   10.0640    0.0000 C   0  0
   20.8433    9.6472    0.0000 C   0  0
   20.1156   10.0640    0.0000 C   0  0
   19.3879    9.6472    0.0000 C   0  0
   18.6602   10.0640    0.0000 C   0  0
   17.9325   10.0640    0.0000 C   0  0
   17.2049    9.6472    0.0000 C   0  0
   16.4772   10.0640    0.0000 C   0  0
   15.7495   10.0640    0.0000 C   0  0
   15.0218    9.6472    0.0000 C   0  0
   14.2941   10.0640    0.0000 C   0  0
   13.5664   10.0640    0.0000 C   0  0
   12.8388    9.6472    0.0000 C   0  0
   12.1111   10.0640    0.0000 C   0  0
   11.3834   10.0640    0.0000 C   0  0
   10.6557    9.6472    0.0000 C   0  0
    9.9280   10.0640    0.0000 C   0  0
    9.2003    9.6472    0.0000 C   0  0
    8.4727   10.0640    0.0000 C   0  0
    7.7450    9.6472    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012073

> <Synonyms>
LMGL03012073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012073

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24754

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7083    7.3898    0.0000 C   0  0
   20.9861    6.9740    0.0000 C   0  0  1  0  0  0
   20.2642    7.3898    0.0000 C   0  0
   19.5420    6.9740    0.0000 O   0  0
   18.8200    7.3898    0.0000 C   0  0
   18.8200    8.2243    0.0000 O   0  0
   20.5688    6.2520    0.0000 O   0  0
   19.8468    5.8347    0.0000 C   0  0
   19.8468    5.0000    0.0000 O   0  0
   19.1249    6.2520    0.0000 C   0  0
   18.0980    6.9740    0.0000 C   0  0
   21.7083    8.2236    0.0000 O   0  0
   22.2978    8.8132    0.0000 C   0  0
   22.2978    9.6470    0.0000 C   0  0
   23.0199    8.3962    0.0000 O   0  0
   18.3973    5.8347    0.0000 C   0  0
   17.6696    6.2520    0.0000 C   0  0
   16.9419    5.8347    0.0000 C   0  0
   16.2143    6.2520    0.0000 C   0  0
   15.4866    5.8347    0.0000 C   0  0
   14.7589    6.2520    0.0000 C   0  0
   14.0312    5.8347    0.0000 C   0  0
   13.3036    6.2520    0.0000 C   0  0
   12.5759    5.8347    0.0000 C   0  0
   11.8482    5.8347    0.0000 C   0  0
   11.1205    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6652    5.8347    0.0000 C   0  0
    8.9375    6.2520    0.0000 C   0  0
    8.2098    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3705    7.3898    0.0000 C   0  0
   16.6428    6.9740    0.0000 C   0  0
   15.9151    7.3898    0.0000 C   0  0
   15.1874    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7321    6.9740    0.0000 C   0  0
   13.0044    7.3898    0.0000 C   0  0
   12.2767    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8214    7.3898    0.0000 C   0  0
   10.0937    6.9740    0.0000 C   0  0
    9.3660    7.3898    0.0000 C   0  0
    8.6384    7.3898    0.0000 C   0  0
    7.9107    6.9740    0.0000 C   0  0
    7.1830    7.3898    0.0000 C   0  0
    6.4553    6.9740    0.0000 C   0  0
    5.7277    7.3898    0.0000 C   0  0
    5.0000    6.9740    0.0000 C   0  0
   21.5707   10.0639    0.0000 C   0  0
   20.8431    9.6471    0.0000 C   0  0
   20.1154   10.0639    0.0000 C   0  0
   19.3877    9.6471    0.0000 C   0  0
   18.6601   10.0639    0.0000 C   0  0
   17.9324   10.0639    0.0000 C   0  0
   17.2047    9.6471    0.0000 C   0  0
   16.4770   10.0639    0.0000 C   0  0
   15.7494   10.0639    0.0000 C   0  0
   15.0217    9.6471    0.0000 C   0  0
   14.2940   10.0639    0.0000 C   0  0
   13.5663   10.0639    0.0000 C   0  0
   12.8387    9.6471    0.0000 C   0  0
   12.1110   10.0639    0.0000 C   0  0
   11.3833   10.0639    0.0000 C   0  0
   10.6556    9.6471    0.0000 C   0  0
    9.9280   10.0639    0.0000 C   0  0
    9.2003    9.6471    0.0000 C   0  0
    8.4726   10.0639    0.0000 C   0  0
    7.7449    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012074

> <Synonyms>
LMGL03012074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012074

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24755

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2455    7.4050    0.0000 C   0  0
   21.5187    6.9865    0.0000 C   0  0  1  0  0  0
   20.7922    7.4050    0.0000 C   0  0
   20.0654    6.9865    0.0000 O   0  0
   19.3389    7.4050    0.0000 C   0  0
   19.3389    8.2447    0.0000 O   0  0
   21.0987    6.2599    0.0000 O   0  0
   20.3721    5.8400    0.0000 C   0  0
   20.3721    5.0000    0.0000 O   0  0
   19.6456    6.2599    0.0000 C   0  0
   18.6123    6.9865    0.0000 C   0  0
   22.2455    8.2440    0.0000 O   0  0
   22.8387    8.8374    0.0000 C   0  0
   22.8387    9.6765    0.0000 C   0  0
   23.5654    8.4177    0.0000 O   0  0
   18.9135    5.8400    0.0000 C   0  0
   18.1812    6.2599    0.0000 C   0  0
   17.4489    5.8400    0.0000 C   0  0
   16.7166    6.2599    0.0000 C   0  0
   15.9843    5.8400    0.0000 C   0  0
   15.2520    5.8400    0.0000 C   0  0
   14.5197    6.2599    0.0000 C   0  0
   13.7874    5.8400    0.0000 C   0  0
   13.0552    5.8400    0.0000 C   0  0
   12.3229    6.2599    0.0000 C   0  0
   11.5906    5.8400    0.0000 C   0  0
   10.8583    5.8400    0.0000 C   0  0
   10.1260    6.2599    0.0000 C   0  0
    9.3937    5.8400    0.0000 C   0  0
    8.6614    5.8400    0.0000 C   0  0
    7.9291    6.2599    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2599    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   17.8801    7.4050    0.0000 C   0  0
   17.1478    6.9865    0.0000 C   0  0
   16.4155    7.4050    0.0000 C   0  0
   15.6833    6.9865    0.0000 C   0  0
   14.9510    7.4050    0.0000 C   0  0
   14.2187    6.9865    0.0000 C   0  0
   13.4864    7.4050    0.0000 C   0  0
   12.7541    7.4050    0.0000 C   0  0
   12.0218    6.9865    0.0000 C   0  0
   11.2895    7.4050    0.0000 C   0  0
   10.5572    6.9865    0.0000 C   0  0
    9.8250    7.4050    0.0000 C   0  0
    9.0927    6.9865    0.0000 C   0  0
    8.3604    7.4050    0.0000 C   0  0
   22.1070   10.0960    0.0000 C   0  0
   21.3748    9.6766    0.0000 C   0  0
   20.6425   10.0960    0.0000 C   0  0
   19.9102    9.6766    0.0000 C   0  0
   19.1779   10.0960    0.0000 C   0  0
   18.4456   10.0960    0.0000 C   0  0
   17.7133    9.6766    0.0000 C   0  0
   16.9810   10.0960    0.0000 C   0  0
   16.2487   10.0960    0.0000 C   0  0
   15.5165    9.6766    0.0000 C   0  0
   14.7842   10.0960    0.0000 C   0  0
   14.0519   10.0960    0.0000 C   0  0
   13.3196    9.6766    0.0000 C   0  0
   12.5873   10.0960    0.0000 C   0  0
   11.8550   10.0960    0.0000 C   0  0
   11.1227    9.6766    0.0000 C   0  0
   10.3904   10.0960    0.0000 C   0  0
    9.6582   10.0960    0.0000 C   0  0
    8.9259    9.6766    0.0000 C   0  0
    8.1936   10.0960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012075

> <Synonyms>
LMGL03012075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012075

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24756

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1737    7.3949    0.0000 C   0  0
   21.4499    6.9783    0.0000 C   0  0  1  0  0  0
   20.7265    7.3949    0.0000 C   0  0
   20.0027    6.9783    0.0000 O   0  0
   19.2792    7.3949    0.0000 C   0  0
   19.2792    8.2312    0.0000 O   0  0
   21.0317    6.2547    0.0000 O   0  0
   20.3082    5.8365    0.0000 C   0  0
   20.3082    5.0000    0.0000 O   0  0
   19.5847    6.2547    0.0000 C   0  0
   18.5556    6.9783    0.0000 C   0  0
   22.1737    8.2305    0.0000 O   0  0
   22.7645    8.8214    0.0000 C   0  0
   22.7645    9.6570    0.0000 C   0  0
   23.4881    8.4035    0.0000 O   0  0
   18.8555    5.8365    0.0000 C   0  0
   18.1263    6.2547    0.0000 C   0  0
   17.3971    5.8365    0.0000 C   0  0
   16.6678    6.2547    0.0000 C   0  0
   15.9386    5.8365    0.0000 C   0  0
   15.2094    5.8365    0.0000 C   0  0
   14.4801    6.2547    0.0000 C   0  0
   13.7509    5.8365    0.0000 C   0  0
   13.0216    5.8365    0.0000 C   0  0
   12.2924    6.2547    0.0000 C   0  0
   11.5632    5.8365    0.0000 C   0  0
   10.8339    5.8365    0.0000 C   0  0
   10.1047    6.2547    0.0000 C   0  0
    9.3754    5.8365    0.0000 C   0  0
    8.6462    5.8365    0.0000 C   0  0
    7.9170    6.2547    0.0000 C   0  0
    7.1877    5.8365    0.0000 C   0  0
    6.4585    6.2547    0.0000 C   0  0
    5.7292    5.8365    0.0000 C   0  0
    5.0000    6.2547    0.0000 C   0  0
   17.8265    7.3949    0.0000 C   0  0
   17.0973    6.9783    0.0000 C   0  0
   16.3680    7.3949    0.0000 C   0  0
   15.6388    6.9783    0.0000 C   0  0
   14.9096    7.3949    0.0000 C   0  0
   14.1803    6.9783    0.0000 C   0  0
   13.4511    7.3949    0.0000 C   0  0
   12.7218    6.9783    0.0000 C   0  0
   11.9926    7.3949    0.0000 C   0  0
   11.2634    6.9783    0.0000 C   0  0
   10.5341    7.3949    0.0000 C   0  0
    9.8049    6.9783    0.0000 C   0  0
    9.0756    7.3949    0.0000 C   0  0
    8.3464    6.9783    0.0000 C   0  0
    7.6172    7.3949    0.0000 C   0  0
   22.0358   10.0748    0.0000 C   0  0
   21.3066    9.6571    0.0000 C   0  0
   20.5774   10.0748    0.0000 C   0  0
   19.8481    9.6571    0.0000 C   0  0
   19.1189   10.0748    0.0000 C   0  0
   18.3896   10.0748    0.0000 C   0  0
   17.6604    9.6571    0.0000 C   0  0
   16.9312   10.0748    0.0000 C   0  0
   16.2019   10.0748    0.0000 C   0  0
   15.4727    9.6571    0.0000 C   0  0
   14.7434   10.0748    0.0000 C   0  0
   14.0142   10.0748    0.0000 C   0  0
   13.2850    9.6571    0.0000 C   0  0
   12.5557   10.0748    0.0000 C   0  0
   11.8265   10.0748    0.0000 C   0  0
   11.0973    9.6571    0.0000 C   0  0
   10.3680   10.0748    0.0000 C   0  0
    9.6388   10.0748    0.0000 C   0  0
    8.9095    9.6571    0.0000 C   0  0
    8.1803   10.0748    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012076

> <Synonyms>
LMGL03012076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24757

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1404    7.3903    0.0000 C   0  0
   21.4180    6.9744    0.0000 C   0  0  1  0  0  0
   20.6960    7.3903    0.0000 C   0  0
   19.9736    6.9744    0.0000 O   0  0
   19.2515    7.3903    0.0000 C   0  0
   19.2515    8.2250    0.0000 O   0  0
   21.0006    6.2523    0.0000 O   0  0
   20.2785    5.8349    0.0000 C   0  0
   20.2785    5.0000    0.0000 O   0  0
   19.5564    6.2523    0.0000 C   0  0
   18.5294    6.9744    0.0000 C   0  0
   22.1404    8.2243    0.0000 O   0  0
   22.7300    8.8140    0.0000 C   0  0
   22.7300    9.6480    0.0000 C   0  0
   23.4523    8.3969    0.0000 O   0  0
   18.8287    5.8349    0.0000 C   0  0
   18.1009    6.2523    0.0000 C   0  0
   17.3730    5.8349    0.0000 C   0  0
   16.6452    6.2523    0.0000 C   0  0
   15.9174    5.8349    0.0000 C   0  0
   15.1896    6.2523    0.0000 C   0  0
   14.4617    5.8349    0.0000 C   0  0
   13.7339    6.2523    0.0000 C   0  0
   13.0061    5.8349    0.0000 C   0  0
   12.2783    6.2523    0.0000 C   0  0
   11.5504    5.8349    0.0000 C   0  0
   10.8226    5.8349    0.0000 C   0  0
   10.0948    6.2523    0.0000 C   0  0
    9.3670    5.8349    0.0000 C   0  0
    8.6391    5.8349    0.0000 C   0  0
    7.9113    6.2523    0.0000 C   0  0
    7.1835    5.8349    0.0000 C   0  0
    6.4557    6.2523    0.0000 C   0  0
    5.7278    5.8349    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
   17.8016    7.3903    0.0000 C   0  0
   17.0738    6.9744    0.0000 C   0  0
   16.3460    7.3903    0.0000 C   0  0
   15.6182    6.9744    0.0000 C   0  0
   14.8903    7.3903    0.0000 C   0  0
   14.1625    6.9744    0.0000 C   0  0
   13.4347    7.3903    0.0000 C   0  0
   12.7069    7.3903    0.0000 C   0  0
   11.9790    6.9744    0.0000 C   0  0
   11.2512    7.3903    0.0000 C   0  0
   10.5234    6.9744    0.0000 C   0  0
    9.7956    7.3903    0.0000 C   0  0
    9.0677    6.9744    0.0000 C   0  0
    8.3399    7.3903    0.0000 C   0  0
    7.6121    6.9744    0.0000 C   0  0
   22.0028   10.0650    0.0000 C   0  0
   21.2750    9.6481    0.0000 C   0  0
   20.5472   10.0650    0.0000 C   0  0
   19.8193    9.6481    0.0000 C   0  0
   19.0915   10.0650    0.0000 C   0  0
   18.3637   10.0650    0.0000 C   0  0
   17.6359    9.6481    0.0000 C   0  0
   16.9080   10.0650    0.0000 C   0  0
   16.1802   10.0650    0.0000 C   0  0
   15.4524    9.6481    0.0000 C   0  0
   14.7246   10.0650    0.0000 C   0  0
   13.9967   10.0650    0.0000 C   0  0
   13.2689    9.6481    0.0000 C   0  0
   12.5411   10.0650    0.0000 C   0  0
   11.8133   10.0650    0.0000 C   0  0
   11.0854    9.6481    0.0000 C   0  0
   10.3576   10.0650    0.0000 C   0  0
    9.6298   10.0650    0.0000 C   0  0
    8.9020    9.6481    0.0000 C   0  0
    8.1741   10.0650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012077

> <Synonyms>
LMGL03012077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012077

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24758

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2064    7.3995    0.0000 C   0  0
   21.4813    6.9820    0.0000 C   0  0  1  0  0  0
   20.7564    7.3995    0.0000 C   0  0
   20.0313    6.9820    0.0000 O   0  0
   19.3064    7.3995    0.0000 C   0  0
   19.3064    8.2374    0.0000 O   0  0
   21.0623    6.2571    0.0000 O   0  0
   20.3373    5.8381    0.0000 C   0  0
   20.3373    5.0000    0.0000 O   0  0
   19.6125    6.2571    0.0000 C   0  0
   18.5815    6.9820    0.0000 C   0  0
   22.2064    8.2367    0.0000 O   0  0
   22.7983    8.8287    0.0000 C   0  0
   22.7983    9.6659    0.0000 C   0  0
   23.5234    8.4100    0.0000 O   0  0
   18.8820    5.8381    0.0000 C   0  0
   18.1513    6.2571    0.0000 C   0  0
   17.4207    5.8381    0.0000 C   0  0
   16.6901    6.2571    0.0000 C   0  0
   15.9594    5.8381    0.0000 C   0  0
   15.2288    6.2571    0.0000 C   0  0
   14.4982    5.8381    0.0000 C   0  0
   13.7676    6.2571    0.0000 C   0  0
   13.0369    6.2571    0.0000 C   0  0
   12.3063    5.8381    0.0000 C   0  0
   11.5757    6.2571    0.0000 C   0  0
   10.8450    6.2571    0.0000 C   0  0
   10.1144    5.8381    0.0000 C   0  0
    9.3838    6.2571    0.0000 C   0  0
    8.6531    6.2571    0.0000 C   0  0
    7.9225    5.8381    0.0000 C   0  0
    7.1919    6.2571    0.0000 C   0  0
    6.4613    5.8381    0.0000 C   0  0
    5.7306    6.2571    0.0000 C   0  0
    5.0000    5.8381    0.0000 C   0  0
   17.8510    7.3995    0.0000 C   0  0
   17.1203    6.9820    0.0000 C   0  0
   16.3897    7.3995    0.0000 C   0  0
   15.6591    6.9820    0.0000 C   0  0
   14.9284    7.3995    0.0000 C   0  0
   14.1978    6.9820    0.0000 C   0  0
   13.4672    7.3995    0.0000 C   0  0
   12.7366    7.3995    0.0000 C   0  0
   12.0059    6.9820    0.0000 C   0  0
   11.2753    7.3995    0.0000 C   0  0
   10.5447    7.3995    0.0000 C   0  0
    9.8140    6.9820    0.0000 C   0  0
    9.0834    7.3995    0.0000 C   0  0
    8.3528    6.9820    0.0000 C   0  0
    7.6221    7.3995    0.0000 C   0  0
   22.0683   10.0845    0.0000 C   0  0
   21.3377    9.6660    0.0000 C   0  0
   20.6071   10.0845    0.0000 C   0  0
   19.8764    9.6660    0.0000 C   0  0
   19.1458   10.0845    0.0000 C   0  0
   18.4152   10.0845    0.0000 C   0  0
   17.6845    9.6660    0.0000 C   0  0
   16.9539   10.0845    0.0000 C   0  0
   16.2233   10.0845    0.0000 C   0  0
   15.4927    9.6660    0.0000 C   0  0
   14.7620   10.0845    0.0000 C   0  0
   14.0314   10.0845    0.0000 C   0  0
   13.3008    9.6660    0.0000 C   0  0
   12.5701   10.0845    0.0000 C   0  0
   11.8395   10.0845    0.0000 C   0  0
   11.1089    9.6660    0.0000 C   0  0
   10.3782   10.0845    0.0000 C   0  0
    9.6476   10.0845    0.0000 C   0  0
    8.9170    9.6660    0.0000 C   0  0
    8.1864   10.0845    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012078

> <Synonyms>
LMGL03012078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012078

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24759

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0719    7.3808    0.0000 C   0  0
   21.3525    6.9665    0.0000 C   0  0  1  0  0  0
   20.6333    7.3808    0.0000 C   0  0
   19.9138    6.9665    0.0000 O   0  0
   19.1946    7.3808    0.0000 C   0  0
   19.1946    8.2121    0.0000 O   0  0
   20.9367    6.2473    0.0000 O   0  0
   20.2175    5.8315    0.0000 C   0  0
   20.2175    5.0000    0.0000 O   0  0
   19.4983    6.2473    0.0000 C   0  0
   18.4753    6.9665    0.0000 C   0  0
   22.0719    8.2114    0.0000 O   0  0
   22.6592    8.7988    0.0000 C   0  0
   22.6592    9.6294    0.0000 C   0  0
   23.3786    8.3834    0.0000 O   0  0
   18.7735    5.8315    0.0000 C   0  0
   18.0485    6.2473    0.0000 C   0  0
   17.3236    5.8315    0.0000 C   0  0
   16.5987    6.2473    0.0000 C   0  0
   15.8738    5.8315    0.0000 C   0  0
   15.1489    6.2473    0.0000 C   0  0
   14.4239    5.8315    0.0000 C   0  0
   13.6990    6.2473    0.0000 C   0  0
   12.9741    5.8315    0.0000 C   0  0
   12.2492    6.2473    0.0000 C   0  0
   11.5243    5.8315    0.0000 C   0  0
   10.7994    5.8315    0.0000 C   0  0
   10.0744    6.2473    0.0000 C   0  0
    9.3495    5.8315    0.0000 C   0  0
    8.6246    6.2473    0.0000 C   0  0
    7.8997    5.8315    0.0000 C   0  0
    7.1748    6.2473    0.0000 C   0  0
    6.4498    5.8315    0.0000 C   0  0
    5.7249    6.2473    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.7505    7.3808    0.0000 C   0  0
   17.0256    6.9665    0.0000 C   0  0
   16.3007    7.3808    0.0000 C   0  0
   15.5758    6.9665    0.0000 C   0  0
   14.8508    7.3808    0.0000 C   0  0
   14.1259    6.9665    0.0000 C   0  0
   13.4010    7.3808    0.0000 C   0  0
   12.6761    6.9665    0.0000 C   0  0
   11.9512    7.3808    0.0000 C   0  0
   11.2262    6.9665    0.0000 C   0  0
   10.5013    7.3808    0.0000 C   0  0
    9.7764    6.9665    0.0000 C   0  0
    9.0515    7.3808    0.0000 C   0  0
    8.3266    6.9665    0.0000 C   0  0
    7.6017    7.3808    0.0000 C   0  0
    6.8767    6.9665    0.0000 C   0  0
   21.9349   10.0447    0.0000 C   0  0
   21.2100    9.6295    0.0000 C   0  0
   20.4851   10.0447    0.0000 C   0  0
   19.7602    9.6295    0.0000 C   0  0
   19.0352   10.0447    0.0000 C   0  0
   18.3103   10.0447    0.0000 C   0  0
   17.5854    9.6295    0.0000 C   0  0
   16.8605   10.0447    0.0000 C   0  0
   16.1356   10.0447    0.0000 C   0  0
   15.4106    9.6295    0.0000 C   0  0
   14.6857   10.0447    0.0000 C   0  0
   13.9608   10.0447    0.0000 C   0  0
   13.2359    9.6295    0.0000 C   0  0
   12.5110   10.0447    0.0000 C   0  0
   11.7860   10.0447    0.0000 C   0  0
   11.0611    9.6295    0.0000 C   0  0
   10.3362   10.0447    0.0000 C   0  0
    9.6113   10.0447    0.0000 C   0  0
    8.8864    9.6295    0.0000 C   0  0
    8.1615   10.0447    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012079

> <Synonyms>
LMGL03012079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012079

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24760

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0717    7.3807    0.0000 C   0  0
   21.3523    6.9665    0.0000 C   0  0  1  0  0  0
   20.6331    7.3807    0.0000 C   0  0
   19.9136    6.9665    0.0000 O   0  0
   19.1944    7.3807    0.0000 C   0  0
   19.1944    8.2121    0.0000 O   0  0
   20.9365    6.2472    0.0000 O   0  0
   20.2173    5.8315    0.0000 C   0  0
   20.2173    5.0000    0.0000 O   0  0
   19.4981    6.2472    0.0000 C   0  0
   18.4752    6.9665    0.0000 C   0  0
   22.0717    8.2113    0.0000 O   0  0
   22.6590    8.7987    0.0000 C   0  0
   22.6590    9.6294    0.0000 C   0  0
   23.3784    8.3833    0.0000 O   0  0
   18.7733    5.8315    0.0000 C   0  0
   18.0484    6.2472    0.0000 C   0  0
   17.3235    5.8315    0.0000 C   0  0
   16.5986    6.2472    0.0000 C   0  0
   15.8736    5.8315    0.0000 C   0  0
   15.1487    6.2472    0.0000 C   0  0
   14.4238    5.8315    0.0000 C   0  0
   13.6989    6.2472    0.0000 C   0  0
   12.9740    5.8315    0.0000 C   0  0
   12.2491    6.2472    0.0000 C   0  0
   11.5242    5.8315    0.0000 C   0  0
   10.7993    6.2472    0.0000 C   0  0
   10.0744    5.8315    0.0000 C   0  0
    9.3495    6.2472    0.0000 C   0  0
    8.6245    5.8315    0.0000 C   0  0
    7.8996    6.2472    0.0000 C   0  0
    7.1747    5.8315    0.0000 C   0  0
    6.4498    6.2472    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2472    0.0000 C   0  0
   17.7504    7.3807    0.0000 C   0  0
   17.0254    6.9665    0.0000 C   0  0
   16.3005    7.3807    0.0000 C   0  0
   15.5756    6.9665    0.0000 C   0  0
   14.8507    7.3807    0.0000 C   0  0
   14.1258    6.9665    0.0000 C   0  0
   13.4009    7.3807    0.0000 C   0  0
   12.6760    7.3807    0.0000 C   0  0
   11.9511    6.9665    0.0000 C   0  0
   11.2262    7.3807    0.0000 C   0  0
   10.5013    6.9665    0.0000 C   0  0
    9.7764    7.3807    0.0000 C   0  0
    9.0514    6.9665    0.0000 C   0  0
    8.3265    7.3807    0.0000 C   0  0
    7.6016    6.9665    0.0000 C   0  0
    6.8767    7.3807    0.0000 C   0  0
   21.9347   10.0447    0.0000 C   0  0
   21.2098    9.6295    0.0000 C   0  0
   20.4849   10.0447    0.0000 C   0  0
   19.7600    9.6295    0.0000 C   0  0
   19.0351   10.0447    0.0000 C   0  0
   18.3101   10.0447    0.0000 C   0  0
   17.5852    9.6295    0.0000 C   0  0
   16.8603   10.0447    0.0000 C   0  0
   16.1354   10.0447    0.0000 C   0  0
   15.4105    9.6295    0.0000 C   0  0
   14.6856   10.0447    0.0000 C   0  0
   13.9607   10.0447    0.0000 C   0  0
   13.2358    9.6295    0.0000 C   0  0
   12.5109   10.0447    0.0000 C   0  0
   11.7860   10.0447    0.0000 C   0  0
   11.0611    9.6295    0.0000 C   0  0
   10.3361   10.0447    0.0000 C   0  0
    9.6112   10.0447    0.0000 C   0  0
    8.8863    9.6295    0.0000 C   0  0
    8.1614   10.0447    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012080

> <Synonyms>
LMGL03012080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012080

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24761

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3810    7.3857    0.0000 C   0  0
   20.6601    6.9706    0.0000 C   0  0  1  0  0  0
   19.9394    7.3857    0.0000 C   0  0
   19.2184    6.9706    0.0000 O   0  0
   18.4977    7.3857    0.0000 C   0  0
   18.4977    8.2188    0.0000 O   0  0
   20.2435    6.2499    0.0000 O   0  0
   19.5227    5.8333    0.0000 C   0  0
   19.5227    5.0000    0.0000 O   0  0
   18.8020    6.2499    0.0000 C   0  0
   17.7769    6.9706    0.0000 C   0  0
   21.3810    8.2181    0.0000 O   0  0
   21.9695    8.8067    0.0000 C   0  0
   21.9695    9.6390    0.0000 C   0  0
   22.6904    8.3904    0.0000 O   0  0
   18.0757    5.8333    0.0000 C   0  0
   17.3493    6.2499    0.0000 C   0  0
   16.6228    5.8333    0.0000 C   0  0
   15.8964    6.2499    0.0000 C   0  0
   15.1700    5.8333    0.0000 C   0  0
   14.4436    6.2499    0.0000 C   0  0
   13.7171    5.8333    0.0000 C   0  0
   12.9907    6.2499    0.0000 C   0  0
   12.2643    5.8333    0.0000 C   0  0
   11.5378    6.2499    0.0000 C   0  0
   10.8114    5.8333    0.0000 C   0  0
   10.0850    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6321    6.2499    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.0506    7.3857    0.0000 C   0  0
   16.3242    6.9706    0.0000 C   0  0
   15.5978    7.3857    0.0000 C   0  0
   14.8713    6.9706    0.0000 C   0  0
   14.1449    7.3857    0.0000 C   0  0
   13.4185    6.9706    0.0000 C   0  0
   12.6921    7.3857    0.0000 C   0  0
   11.9656    7.3857    0.0000 C   0  0
   11.2392    6.9706    0.0000 C   0  0
   10.5128    7.3857    0.0000 C   0  0
    9.7863    7.3857    0.0000 C   0  0
    9.0599    6.9706    0.0000 C   0  0
    8.3335    7.3857    0.0000 C   0  0
    7.6071    6.9706    0.0000 C   0  0
    6.8806    7.3857    0.0000 C   0  0
    6.1542    6.9706    0.0000 C   0  0
   21.2437   10.0552    0.0000 C   0  0
   20.5173    9.6391    0.0000 C   0  0
   19.7909   10.0552    0.0000 C   0  0
   19.0644    9.6391    0.0000 C   0  0
   18.3380   10.0552    0.0000 C   0  0
   17.6116   10.0552    0.0000 C   0  0
   16.8852    9.6391    0.0000 C   0  0
   16.1587   10.0552    0.0000 C   0  0
   15.4323   10.0552    0.0000 C   0  0
   14.7059    9.6391    0.0000 C   0  0
   13.9794   10.0552    0.0000 C   0  0
   13.2530   10.0552    0.0000 C   0  0
   12.5266    9.6391    0.0000 C   0  0
   11.8002   10.0552    0.0000 C   0  0
   11.0737   10.0552    0.0000 C   0  0
   10.3473    9.6391    0.0000 C   0  0
    9.6209   10.0552    0.0000 C   0  0
    8.8945   10.0552    0.0000 C   0  0
    8.1680    9.6391    0.0000 C   0  0
    7.4416   10.0552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012081

> <Synonyms>
LMGL03012081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012081

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24762

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8432    7.4144    0.0000 C   0  0
   20.1135    6.9944    0.0000 C   0  0  1  0  0  0
   19.3841    7.4144    0.0000 C   0  0
   18.6545    6.9944    0.0000 O   0  0
   17.9251    7.4144    0.0000 C   0  0
   17.9251    8.2575    0.0000 O   0  0
   19.6919    6.2649    0.0000 O   0  0
   18.9624    5.8433    0.0000 C   0  0
   18.9624    5.0000    0.0000 O   0  0
   18.2331    6.2649    0.0000 C   0  0
   17.1957    6.9944    0.0000 C   0  0
   20.8432    8.2568    0.0000 O   0  0
   21.4388    8.8525    0.0000 C   0  0
   21.4388    9.6949    0.0000 C   0  0
   22.1683    8.4312    0.0000 O   0  0
   17.4980    5.8433    0.0000 C   0  0
   16.7628    6.2649    0.0000 C   0  0
   16.0277    5.8433    0.0000 C   0  0
   15.2925    5.8433    0.0000 C   0  0
   14.5573    6.2649    0.0000 C   0  0
   13.8221    5.8433    0.0000 C   0  0
   13.0869    5.8433    0.0000 C   0  0
   12.3518    6.2649    0.0000 C   0  0
   11.6166    5.8433    0.0000 C   0  0
   10.8814    5.8433    0.0000 C   0  0
   10.1462    6.2649    0.0000 C   0  0
    9.4111    5.8433    0.0000 C   0  0
    8.6759    5.8433    0.0000 C   0  0
    7.9407    6.2649    0.0000 C   0  0
    7.2055    5.8433    0.0000 C   0  0
    6.4704    5.8433    0.0000 C   0  0
    5.7352    6.2649    0.0000 C   0  0
    5.0000    5.8433    0.0000 C   0  0
   16.4606    7.4144    0.0000 C   0  0
   15.7254    6.9944    0.0000 C   0  0
   14.9902    7.4144    0.0000 C   0  0
   14.2551    6.9944    0.0000 C   0  0
   13.5199    7.4144    0.0000 C   0  0
   12.7847    6.9944    0.0000 C   0  0
   12.0495    7.4144    0.0000 C   0  0
   11.3144    7.4144    0.0000 C   0  0
   10.5792    6.9944    0.0000 C   0  0
    9.8440    7.4144    0.0000 C   0  0
    9.1088    7.4144    0.0000 C   0  0
    8.3736    6.9944    0.0000 C   0  0
    7.6385    7.4144    0.0000 C   0  0
    6.9033    7.4144    0.0000 C   0  0
    6.1681    6.9944    0.0000 C   0  0
    5.4329    7.4144    0.0000 C   0  0
   20.7042   10.1161    0.0000 C   0  0
   19.9690    9.6950    0.0000 C   0  0
   19.2338   10.1161    0.0000 C   0  0
   18.4987    9.6950    0.0000 C   0  0
   17.7635   10.1161    0.0000 C   0  0
   17.0283   10.1161    0.0000 C   0  0
   16.2931    9.6950    0.0000 C   0  0
   15.5580   10.1161    0.0000 C   0  0
   14.8228   10.1161    0.0000 C   0  0
   14.0876    9.6950    0.0000 C   0  0
   13.3524   10.1161    0.0000 C   0  0
   12.6172   10.1161    0.0000 C   0  0
   11.8821    9.6950    0.0000 C   0  0
   11.1469   10.1161    0.0000 C   0  0
   10.4117   10.1161    0.0000 C   0  0
    9.6765    9.6950    0.0000 C   0  0
    8.9414   10.1161    0.0000 C   0  0
    8.2062   10.1161    0.0000 C   0  0
    7.4710    9.6950    0.0000 C   0  0
    6.7358   10.1161    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012082

> <Synonyms>
LMGL03012082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012082

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24763

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0154    7.3950    0.0000 C   0  0
   20.2916    6.9783    0.0000 C   0  0  1  0  0  0
   19.5682    7.3950    0.0000 C   0  0
   18.8444    6.9783    0.0000 O   0  0
   18.1209    7.3950    0.0000 C   0  0
   18.1209    8.2313    0.0000 O   0  0
   19.8734    6.2547    0.0000 O   0  0
   19.1498    5.8365    0.0000 C   0  0
   19.1498    5.0000    0.0000 O   0  0
   18.4264    6.2547    0.0000 C   0  0
   17.3973    6.9783    0.0000 C   0  0
   21.0154    8.2306    0.0000 O   0  0
   21.6062    8.8215    0.0000 C   0  0
   21.6062    9.6571    0.0000 C   0  0
   22.3299    8.4036    0.0000 O   0  0
   17.6972    5.8365    0.0000 C   0  0
   16.9679    6.2547    0.0000 C   0  0
   16.2387    5.8365    0.0000 C   0  0
   15.5094    5.8365    0.0000 C   0  0
   14.7802    6.2547    0.0000 C   0  0
   14.0509    5.8365    0.0000 C   0  0
   13.3216    5.8365    0.0000 C   0  0
   12.5924    6.2547    0.0000 C   0  0
   11.8631    5.8365    0.0000 C   0  0
   11.1339    5.8365    0.0000 C   0  0
   10.4046    6.2547    0.0000 C   0  0
    9.6754    5.8365    0.0000 C   0  0
    8.9461    5.8365    0.0000 C   0  0
    8.2168    6.2547    0.0000 C   0  0
    7.4876    5.8365    0.0000 C   0  0
    6.7583    6.2547    0.0000 C   0  0
    6.0291    5.8365    0.0000 C   0  0
    5.2998    6.2547    0.0000 C   0  0
   16.6681    7.3950    0.0000 C   0  0
   15.9389    6.9783    0.0000 C   0  0
   15.2096    7.3950    0.0000 C   0  0
   14.4804    6.9783    0.0000 C   0  0
   13.7511    7.3950    0.0000 C   0  0
   13.0218    6.9783    0.0000 C   0  0
   12.2926    7.3950    0.0000 C   0  0
   11.5633    6.9783    0.0000 C   0  0
   10.8341    7.3950    0.0000 C   0  0
   10.1048    6.9783    0.0000 C   0  0
    9.3756    7.3950    0.0000 C   0  0
    8.6463    6.9783    0.0000 C   0  0
    7.9170    7.3950    0.0000 C   0  0
    7.1878    6.9783    0.0000 C   0  0
    6.4585    7.3950    0.0000 C   0  0
    5.7293    6.9783    0.0000 C   0  0
    5.0000    7.3950    0.0000 C   0  0
   20.8776   10.0749    0.0000 C   0  0
   20.1483    9.6572    0.0000 C   0  0
   19.4191   10.0749    0.0000 C   0  0
   18.6898    9.6572    0.0000 C   0  0
   17.9605   10.0749    0.0000 C   0  0
   17.2313   10.0749    0.0000 C   0  0
   16.5020    9.6572    0.0000 C   0  0
   15.7728   10.0749    0.0000 C   0  0
   15.0435   10.0749    0.0000 C   0  0
   14.3143    9.6572    0.0000 C   0  0
   13.5850   10.0749    0.0000 C   0  0
   12.8557   10.0749    0.0000 C   0  0
   12.1265    9.6572    0.0000 C   0  0
   11.3972   10.0749    0.0000 C   0  0
   10.6680   10.0749    0.0000 C   0  0
    9.9387    9.6572    0.0000 C   0  0
    9.2094   10.0749    0.0000 C   0  0
    8.4802   10.0749    0.0000 C   0  0
    7.7509    9.6572    0.0000 C   0  0
    7.0217   10.0749    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012083

> <Synonyms>
LMGL03012083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24764

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7087    7.3899    0.0000 C   0  0
   20.9864    6.9741    0.0000 C   0  0  1  0  0  0
   20.2645    7.3899    0.0000 C   0  0
   19.5423    6.9741    0.0000 O   0  0
   18.8203    7.3899    0.0000 C   0  0
   18.8203    8.2244    0.0000 O   0  0
   20.5691    6.2520    0.0000 O   0  0
   19.8471    5.8347    0.0000 C   0  0
   19.8471    5.0000    0.0000 O   0  0
   19.1252    6.2520    0.0000 C   0  0
   18.0983    6.9741    0.0000 C   0  0
   21.7087    8.2237    0.0000 O   0  0
   22.2982    8.8133    0.0000 C   0  0
   22.2982    9.6471    0.0000 C   0  0
   23.0203    8.3963    0.0000 O   0  0
   18.3976    5.8347    0.0000 C   0  0
   17.6699    6.2520    0.0000 C   0  0
   16.9422    5.8347    0.0000 C   0  0
   16.2145    6.2520    0.0000 C   0  0
   15.4868    5.8347    0.0000 C   0  0
   14.7591    6.2520    0.0000 C   0  0
   14.0314    6.2520    0.0000 C   0  0
   13.3037    5.8347    0.0000 C   0  0
   12.5761    6.2520    0.0000 C   0  0
   11.8484    6.2520    0.0000 C   0  0
   11.1207    5.8347    0.0000 C   0  0
   10.3930    6.2520    0.0000 C   0  0
    9.6653    6.2520    0.0000 C   0  0
    8.9376    5.8347    0.0000 C   0  0
    8.2099    6.2520    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0269    5.8347    0.0000 C   0  0
   17.3707    7.3899    0.0000 C   0  0
   16.6430    6.9741    0.0000 C   0  0
   15.9153    7.3899    0.0000 C   0  0
   15.1876    6.9741    0.0000 C   0  0
   14.4600    7.3899    0.0000 C   0  0
   13.7323    6.9741    0.0000 C   0  0
   13.0046    7.3899    0.0000 C   0  0
   12.2769    6.9741    0.0000 C   0  0
   11.5492    7.3899    0.0000 C   0  0
   10.8215    6.9741    0.0000 C   0  0
   10.0938    7.3899    0.0000 C   0  0
    9.3661    6.9741    0.0000 C   0  0
    8.6384    7.3899    0.0000 C   0  0
    7.9108    6.9741    0.0000 C   0  0
    7.1831    7.3899    0.0000 C   0  0
    6.4554    6.9741    0.0000 C   0  0
    5.7277    7.3899    0.0000 C   0  0
    5.0000    6.9741    0.0000 C   0  0
   21.5711   10.0640    0.0000 C   0  0
   20.8434    9.6472    0.0000 C   0  0
   20.1157   10.0640    0.0000 C   0  0
   19.3880    9.6472    0.0000 C   0  0
   18.6603   10.0640    0.0000 C   0  0
   17.9327   10.0640    0.0000 C   0  0
   17.2050    9.6472    0.0000 C   0  0
   16.4773   10.0640    0.0000 C   0  0
   15.7496   10.0640    0.0000 C   0  0
   15.0219    9.6472    0.0000 C   0  0
   14.2942   10.0640    0.0000 C   0  0
   13.5665   10.0640    0.0000 C   0  0
   12.8388    9.6472    0.0000 C   0  0
   12.1111   10.0640    0.0000 C   0  0
   11.3835   10.0640    0.0000 C   0  0
   10.6558    9.6472    0.0000 C   0  0
    9.9281   10.0640    0.0000 C   0  0
    9.2004   10.0640    0.0000 C   0  0
    8.4727    9.6472    0.0000 C   0  0
    7.7450   10.0640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012084

> <Synonyms>
LMGL03012084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012084

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24765

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7084    7.3898    0.0000 C   0  0
   20.9862    6.9740    0.0000 C   0  0  1  0  0  0
   20.2643    7.3898    0.0000 C   0  0
   19.5421    6.9740    0.0000 O   0  0
   18.8202    7.3898    0.0000 C   0  0
   18.8202    8.2243    0.0000 O   0  0
   20.5689    6.2520    0.0000 O   0  0
   19.8469    5.8347    0.0000 C   0  0
   19.8469    5.0000    0.0000 O   0  0
   19.1250    6.2520    0.0000 C   0  0
   18.0981    6.9740    0.0000 C   0  0
   21.7084    8.2236    0.0000 O   0  0
   22.2980    8.8132    0.0000 C   0  0
   22.2980    9.6470    0.0000 C   0  0
   23.0201    8.3962    0.0000 O   0  0
   18.3974    5.8347    0.0000 C   0  0
   17.6697    6.2520    0.0000 C   0  0
   16.9420    5.8347    0.0000 C   0  0
   16.2144    6.2520    0.0000 C   0  0
   15.4867    5.8347    0.0000 C   0  0
   14.7590    6.2520    0.0000 C   0  0
   14.0313    5.8347    0.0000 C   0  0
   13.3036    6.2520    0.0000 C   0  0
   12.5760    5.8347    0.0000 C   0  0
   11.8483    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6652    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3706    7.3898    0.0000 C   0  0
   16.6429    6.9740    0.0000 C   0  0
   15.9152    7.3898    0.0000 C   0  0
   15.1875    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7322    6.9740    0.0000 C   0  0
   13.0045    7.3898    0.0000 C   0  0
   12.2768    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8214    7.3898    0.0000 C   0  0
   10.0938    6.9740    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    6.9740    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1830    6.9740    0.0000 C   0  0
    6.4554    7.3898    0.0000 C   0  0
    5.7277    6.9740    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5709   10.0639    0.0000 C   0  0
   20.8432    9.6471    0.0000 C   0  0
   20.1155   10.0639    0.0000 C   0  0
   19.3878    9.6471    0.0000 C   0  0
   18.6602   10.0639    0.0000 C   0  0
   17.9325   10.0639    0.0000 C   0  0
   17.2048    9.6471    0.0000 C   0  0
   16.4771   10.0639    0.0000 C   0  0
   15.7494   10.0639    0.0000 C   0  0
   15.0218    9.6471    0.0000 C   0  0
   14.2941   10.0639    0.0000 C   0  0
   13.5664   10.0639    0.0000 C   0  0
   12.8387    9.6471    0.0000 C   0  0
   12.1110   10.0639    0.0000 C   0  0
   11.3834   10.0639    0.0000 C   0  0
   10.6557    9.6471    0.0000 C   0  0
    9.9280   10.0639    0.0000 C   0  0
    9.2003   10.0639    0.0000 C   0  0
    8.4726    9.6471    0.0000 C   0  0
    7.7450   10.0639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012085

> <Synonyms>
LMGL03012085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012085

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24766

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2456    7.4050    0.0000 C   0  0
   21.5188    6.9866    0.0000 C   0  0  1  0  0  0
   20.7923    7.4050    0.0000 C   0  0
   20.0655    6.9866    0.0000 O   0  0
   19.3390    7.4050    0.0000 C   0  0
   19.3390    8.2448    0.0000 O   0  0
   21.0989    6.2600    0.0000 O   0  0
   20.3723    5.8400    0.0000 C   0  0
   20.3723    5.0000    0.0000 O   0  0
   19.6458    6.2600    0.0000 C   0  0
   18.6124    6.9866    0.0000 C   0  0
   22.2456    8.2441    0.0000 O   0  0
   22.8389    8.8374    0.0000 C   0  0
   22.8389    9.6765    0.0000 C   0  0
   23.5656    8.4178    0.0000 O   0  0
   18.9136    5.8400    0.0000 C   0  0
   18.1813    6.2600    0.0000 C   0  0
   17.4490    5.8400    0.0000 C   0  0
   16.7167    6.2600    0.0000 C   0  0
   15.9844    5.8400    0.0000 C   0  0
   15.2521    5.8400    0.0000 C   0  0
   14.5198    6.2600    0.0000 C   0  0
   13.7875    5.8400    0.0000 C   0  0
   13.0552    5.8400    0.0000 C   0  0
   12.3229    6.2600    0.0000 C   0  0
   11.5906    5.8400    0.0000 C   0  0
   10.8584    5.8400    0.0000 C   0  0
   10.1261    6.2600    0.0000 C   0  0
    9.3938    5.8400    0.0000 C   0  0
    8.6615    5.8400    0.0000 C   0  0
    7.9292    6.2600    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    5.8400    0.0000 C   0  0
    5.7323    6.2600    0.0000 C   0  0
    5.0000    5.8400    0.0000 C   0  0
   17.8802    7.4050    0.0000 C   0  0
   17.1479    6.9866    0.0000 C   0  0
   16.4156    7.4050    0.0000 C   0  0
   15.6834    6.9866    0.0000 C   0  0
   14.9511    7.4050    0.0000 C   0  0
   14.2188    6.9866    0.0000 C   0  0
   13.4865    7.4050    0.0000 C   0  0
   12.7542    6.9866    0.0000 C   0  0
   12.0219    7.4050    0.0000 C   0  0
   11.2896    6.9866    0.0000 C   0  0
   10.5573    7.4050    0.0000 C   0  0
    9.8250    6.9866    0.0000 C   0  0
    9.0927    7.4050    0.0000 C   0  0
    8.3604    6.9866    0.0000 C   0  0
   22.1072   10.0961    0.0000 C   0  0
   21.3749    9.6766    0.0000 C   0  0
   20.6426    9.6766    0.0000 C   0  0
   19.9103   10.0961    0.0000 C   0  0
   19.1780    9.6766    0.0000 C   0  0
   18.4457    9.6766    0.0000 C   0  0
   17.7134   10.0961    0.0000 C   0  0
   16.9811    9.6766    0.0000 C   0  0
   16.2488    9.6766    0.0000 C   0  0
   15.5166   10.0961    0.0000 C   0  0
   14.7843    9.6766    0.0000 C   0  0
   14.0520    9.6766    0.0000 C   0  0
   13.3197   10.0961    0.0000 C   0  0
   12.5874    9.6766    0.0000 C   0  0
   11.8551    9.6766    0.0000 C   0  0
   11.1228   10.0961    0.0000 C   0  0
   10.3905    9.6766    0.0000 C   0  0
    9.6582    9.6766    0.0000 C   0  0
    8.9259   10.0961    0.0000 C   0  0
    8.1936    9.6766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012086

> <Synonyms>
LMGL03012086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012086

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24767

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2454    7.4049    0.0000 C   0  0
   21.5186    6.9865    0.0000 C   0  0  1  0  0  0
   20.7921    7.4049    0.0000 C   0  0
   20.0653    6.9865    0.0000 O   0  0
   19.3388    7.4049    0.0000 C   0  0
   19.3388    8.2447    0.0000 O   0  0
   21.0987    6.2599    0.0000 O   0  0
   20.3721    5.8400    0.0000 C   0  0
   20.3721    5.0000    0.0000 O   0  0
   19.6456    6.2599    0.0000 C   0  0
   18.6122    6.9865    0.0000 C   0  0
   22.2454    8.2440    0.0000 O   0  0
   22.8386    8.8374    0.0000 C   0  0
   22.8386    9.6764    0.0000 C   0  0
   23.5653    8.4177    0.0000 O   0  0
   18.9134    5.8400    0.0000 C   0  0
   18.1811    6.2599    0.0000 C   0  0
   17.4488    5.8400    0.0000 C   0  0
   16.7165    6.2599    0.0000 C   0  0
   15.9843    5.8400    0.0000 C   0  0
   15.2520    5.8400    0.0000 C   0  0
   14.5197    6.2599    0.0000 C   0  0
   13.7874    5.8400    0.0000 C   0  0
   13.0551    5.8400    0.0000 C   0  0
   12.3228    6.2599    0.0000 C   0  0
   11.5906    5.8400    0.0000 C   0  0
   10.8583    5.8400    0.0000 C   0  0
   10.1260    6.2599    0.0000 C   0  0
    9.3937    5.8400    0.0000 C   0  0
    8.6614    5.8400    0.0000 C   0  0
    7.9291    6.2599    0.0000 C   0  0
    7.1969    5.8400    0.0000 C   0  0
    6.4646    6.2599    0.0000 C   0  0
    5.7323    5.8400    0.0000 C   0  0
    5.0000    6.2599    0.0000 C   0  0
   17.8801    7.4049    0.0000 C   0  0
   17.1478    6.9865    0.0000 C   0  0
   16.4155    7.4049    0.0000 C   0  0
   15.6832    6.9865    0.0000 C   0  0
   14.9509    7.4049    0.0000 C   0  0
   14.2186    6.9865    0.0000 C   0  0
   13.4864    7.4049    0.0000 C   0  0
   12.7541    7.4049    0.0000 C   0  0
   12.0218    6.9865    0.0000 C   0  0
   11.2895    7.4049    0.0000 C   0  0
   10.5572    6.9865    0.0000 C   0  0
    9.8249    7.4049    0.0000 C   0  0
    9.0927    6.9865    0.0000 C   0  0
    8.3604    7.4049    0.0000 C   0  0
   22.1070   10.0960    0.0000 C   0  0
   21.3747    9.6765    0.0000 C   0  0
   20.6424    9.6765    0.0000 C   0  0
   19.9101   10.0960    0.0000 C   0  0
   19.1778    9.6765    0.0000 C   0  0
   18.4456    9.6765    0.0000 C   0  0
   17.7133   10.0960    0.0000 C   0  0
   16.9810    9.6765    0.0000 C   0  0
   16.2487    9.6765    0.0000 C   0  0
   15.5164   10.0960    0.0000 C   0  0
   14.7841    9.6765    0.0000 C   0  0
   14.0518    9.6765    0.0000 C   0  0
   13.3196   10.0960    0.0000 C   0  0
   12.5873    9.6765    0.0000 C   0  0
   11.8550    9.6765    0.0000 C   0  0
   11.1227   10.0960    0.0000 C   0  0
   10.3904    9.6765    0.0000 C   0  0
    9.6581    9.6765    0.0000 C   0  0
    8.9259   10.0960    0.0000 C   0  0
    8.1936    9.6765    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012087

> <Synonyms>
LMGL03012087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012087

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24768

> <Molecular_Formula>
C63H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1405    7.3903    0.0000 C   0  0
   21.4182    6.9744    0.0000 C   0  0  1  0  0  0
   20.6961    7.3903    0.0000 C   0  0
   19.9737    6.9744    0.0000 O   0  0
   19.2517    7.3903    0.0000 C   0  0
   19.2517    8.2250    0.0000 O   0  0
   21.0008    6.2523    0.0000 O   0  0
   20.2786    5.8349    0.0000 C   0  0
   20.2786    5.0000    0.0000 O   0  0
   19.5565    6.2523    0.0000 C   0  0
   18.5295    6.9744    0.0000 C   0  0
   22.1405    8.2243    0.0000 O   0  0
   22.7302    8.8140    0.0000 C   0  0
   22.7302    9.6480    0.0000 C   0  0
   23.4525    8.3970    0.0000 O   0  0
   18.8288    5.8349    0.0000 C   0  0
   18.1010    6.2523    0.0000 C   0  0
   17.3731    5.8349    0.0000 C   0  0
   16.6453    6.2523    0.0000 C   0  0
   15.9175    5.8349    0.0000 C   0  0
   15.1897    6.2523    0.0000 C   0  0
   14.4618    5.8349    0.0000 C   0  0
   13.7340    6.2523    0.0000 C   0  0
   13.0062    5.8349    0.0000 C   0  0
   12.2783    6.2523    0.0000 C   0  0
   11.5505    5.8349    0.0000 C   0  0
   10.8227    5.8349    0.0000 C   0  0
   10.0948    6.2523    0.0000 C   0  0
    9.3670    5.8349    0.0000 C   0  0
    8.6392    5.8349    0.0000 C   0  0
    7.9113    6.2523    0.0000 C   0  0
    7.1835    5.8349    0.0000 C   0  0
    6.4557    6.2523    0.0000 C   0  0
    5.7278    5.8349    0.0000 C   0  0
    5.0000    6.2523    0.0000 C   0  0
   17.8018    7.3903    0.0000 C   0  0
   17.0739    6.9744    0.0000 C   0  0
   16.3461    7.3903    0.0000 C   0  0
   15.6183    6.9744    0.0000 C   0  0
   14.8904    7.3903    0.0000 C   0  0
   14.1626    6.9744    0.0000 C   0  0
   13.4348    7.3903    0.0000 C   0  0
   12.7069    6.9744    0.0000 C   0  0
   11.9791    7.3903    0.0000 C   0  0
   11.2513    6.9744    0.0000 C   0  0
   10.5234    7.3903    0.0000 C   0  0
    9.7956    6.9744    0.0000 C   0  0
    9.0678    7.3903    0.0000 C   0  0
    8.3399    6.9744    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
   22.0030   10.0650    0.0000 C   0  0
   21.2751    9.6481    0.0000 C   0  0
   20.5473    9.6481    0.0000 C   0  0
   19.8195   10.0650    0.0000 C   0  0
   19.0916    9.6481    0.0000 C   0  0
   18.3638    9.6481    0.0000 C   0  0
   17.6360   10.0650    0.0000 C   0  0
   16.9081    9.6481    0.0000 C   0  0
   16.1803    9.6481    0.0000 C   0  0
   15.4525   10.0650    0.0000 C   0  0
   14.7246    9.6481    0.0000 C   0  0
   13.9968    9.6481    0.0000 C   0  0
   13.2690   10.0650    0.0000 C   0  0
   12.5412    9.6481    0.0000 C   0  0
   11.8133    9.6481    0.0000 C   0  0
   11.0855   10.0650    0.0000 C   0  0
   10.3577    9.6481    0.0000 C   0  0
    9.6298    9.6481    0.0000 C   0  0
    8.9020   10.0650    0.0000 C   0  0
    8.1742    9.6481    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012088

> <Synonyms>
LMGL03012088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012088

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24769

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2066    7.3995    0.0000 C   0  0
   21.4814    6.9821    0.0000 C   0  0  1  0  0  0
   20.7566    7.3995    0.0000 C   0  0
   20.0314    6.9821    0.0000 O   0  0
   19.3066    7.3995    0.0000 C   0  0
   19.3066    8.2374    0.0000 O   0  0
   21.0624    6.2571    0.0000 O   0  0
   20.3375    5.8381    0.0000 C   0  0
   20.3375    5.0000    0.0000 O   0  0
   19.6126    6.2571    0.0000 C   0  0
   18.5816    6.9821    0.0000 C   0  0
   22.2066    8.2367    0.0000 O   0  0
   22.7985    8.8287    0.0000 C   0  0
   22.7985    9.6659    0.0000 C   0  0
   23.5236    8.4100    0.0000 O   0  0
   18.8821    5.8381    0.0000 C   0  0
   18.1514    6.2571    0.0000 C   0  0
   17.4208    5.8381    0.0000 C   0  0
   16.6902    6.2571    0.0000 C   0  0
   15.9595    5.8381    0.0000 C   0  0
   15.2289    6.2571    0.0000 C   0  0
   14.4983    5.8381    0.0000 C   0  0
   13.7676    6.2571    0.0000 C   0  0
   13.0370    6.2571    0.0000 C   0  0
   12.3064    5.8381    0.0000 C   0  0
   11.5757    6.2571    0.0000 C   0  0
   10.8451    6.2571    0.0000 C   0  0
   10.1145    5.8381    0.0000 C   0  0
    9.3838    6.2571    0.0000 C   0  0
    8.6532    6.2571    0.0000 C   0  0
    7.9225    5.8381    0.0000 C   0  0
    7.1919    6.2571    0.0000 C   0  0
    6.4613    5.8381    0.0000 C   0  0
    5.7306    6.2571    0.0000 C   0  0
    5.0000    5.8381    0.0000 C   0  0
   17.8511    7.3995    0.0000 C   0  0
   17.1204    6.9821    0.0000 C   0  0
   16.3898    7.3995    0.0000 C   0  0
   15.6592    6.9821    0.0000 C   0  0
   14.9285    7.3995    0.0000 C   0  0
   14.1979    6.9821    0.0000 C   0  0
   13.4673    7.3995    0.0000 C   0  0
   12.7366    7.3995    0.0000 C   0  0
   12.0060    6.9821    0.0000 C   0  0
   11.2754    7.3995    0.0000 C   0  0
   10.5447    6.9821    0.0000 C   0  0
    9.8141    7.3995    0.0000 C   0  0
    9.0834    6.9821    0.0000 C   0  0
    8.3528    7.3995    0.0000 C   0  0
    7.6222    6.9821    0.0000 C   0  0
   22.0685   10.0845    0.0000 C   0  0
   21.3378    9.6660    0.0000 C   0  0
   20.6072    9.6660    0.0000 C   0  0
   19.8766   10.0845    0.0000 C   0  0
   19.1459    9.6660    0.0000 C   0  0
   18.4153    9.6660    0.0000 C   0  0
   17.6847   10.0845    0.0000 C   0  0
   16.9540    9.6660    0.0000 C   0  0
   16.2234    9.6660    0.0000 C   0  0
   15.4927   10.0845    0.0000 C   0  0
   14.7621    9.6660    0.0000 C   0  0
   14.0315    9.6660    0.0000 C   0  0
   13.3008   10.0845    0.0000 C   0  0
   12.5702    9.6660    0.0000 C   0  0
   11.8396    9.6660    0.0000 C   0  0
   11.1089   10.0845    0.0000 C   0  0
   10.3783    9.6660    0.0000 C   0  0
    9.6477    9.6660    0.0000 C   0  0
    8.9170   10.0845    0.0000 C   0  0
    8.1864    9.6660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012089

> <Synonyms>
LMGL03012089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012089

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24770

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1732    7.3949    0.0000 C   0  0
   21.4494    6.9782    0.0000 C   0  0  1  0  0  0
   20.7260    7.3949    0.0000 C   0  0
   20.0022    6.9782    0.0000 O   0  0
   19.2788    7.3949    0.0000 C   0  0
   19.2788    8.2311    0.0000 O   0  0
   21.0312    6.2547    0.0000 O   0  0
   20.3077    5.8365    0.0000 C   0  0
   20.3077    5.0000    0.0000 O   0  0
   19.5842    6.2547    0.0000 C   0  0
   18.5552    6.9782    0.0000 C   0  0
   22.1732    8.2304    0.0000 O   0  0
   22.7639    8.8213    0.0000 C   0  0
   22.7639    9.6569    0.0000 C   0  0
   23.4876    8.4034    0.0000 O   0  0
   18.8551    5.8365    0.0000 C   0  0
   18.1259    6.2547    0.0000 C   0  0
   17.3967    5.8365    0.0000 C   0  0
   16.6675    6.2547    0.0000 C   0  0
   15.9383    5.8365    0.0000 C   0  0
   15.2090    6.2547    0.0000 C   0  0
   14.4798    5.8365    0.0000 C   0  0
   13.7506    6.2547    0.0000 C   0  0
   13.0214    5.8365    0.0000 C   0  0
   12.2922    6.2547    0.0000 C   0  0
   11.5630    5.8365    0.0000 C   0  0
   10.8337    5.8365    0.0000 C   0  0
   10.1045    6.2547    0.0000 C   0  0
    9.3753    5.8365    0.0000 C   0  0
    8.6461    6.2547    0.0000 C   0  0
    7.9169    5.8365    0.0000 C   0  0
    7.1877    6.2547    0.0000 C   0  0
    6.4584    5.8365    0.0000 C   0  0
    5.7292    6.2547    0.0000 C   0  0
    5.0000    5.8365    0.0000 C   0  0
   17.8261    7.3949    0.0000 C   0  0
   17.0969    6.9782    0.0000 C   0  0
   16.3677    7.3949    0.0000 C   0  0
   15.6385    6.9782    0.0000 C   0  0
   14.9093    7.3949    0.0000 C   0  0
   14.1800    6.9782    0.0000 C   0  0
   13.4508    7.3949    0.0000 C   0  0
   12.7216    7.3949    0.0000 C   0  0
   11.9924    6.9782    0.0000 C   0  0
   11.2632    7.3949    0.0000 C   0  0
   10.5339    7.3949    0.0000 C   0  0
    9.8047    6.9782    0.0000 C   0  0
    9.0755    7.3949    0.0000 C   0  0
    8.3463    6.9782    0.0000 C   0  0
    7.6171    7.3949    0.0000 C   0  0
   22.0353   10.0746    0.0000 C   0  0
   21.3061    9.6570    0.0000 C   0  0
   20.5769    9.6570    0.0000 C   0  0
   19.8477   10.0746    0.0000 C   0  0
   19.1185    9.6570    0.0000 C   0  0
   18.3892    9.6570    0.0000 C   0  0
   17.6600   10.0746    0.0000 C   0  0
   16.9308    9.6570    0.0000 C   0  0
   16.2016    9.6570    0.0000 C   0  0
   15.4724   10.0746    0.0000 C   0  0
   14.7432    9.6570    0.0000 C   0  0
   14.0139    9.6570    0.0000 C   0  0
   13.2847   10.0746    0.0000 C   0  0
   12.5555    9.6570    0.0000 C   0  0
   11.8263    9.6570    0.0000 C   0  0
   11.0971   10.0746    0.0000 C   0  0
   10.3678    9.6570    0.0000 C   0  0
    9.6386    9.6570    0.0000 C   0  0
    8.9094   10.0746    0.0000 C   0  0
    8.1802    9.6570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012090

> <Synonyms>
LMGL03012090

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012090

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24771

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0719    7.3807    0.0000 C   0  0
   21.3524    6.9665    0.0000 C   0  0  1  0  0  0
   20.6332    7.3807    0.0000 C   0  0
   19.9137    6.9665    0.0000 O   0  0
   19.1946    7.3807    0.0000 C   0  0
   19.1946    8.2121    0.0000 O   0  0
   20.9367    6.2473    0.0000 O   0  0
   20.2174    5.8315    0.0000 C   0  0
   20.2174    5.0000    0.0000 O   0  0
   19.4982    6.2473    0.0000 C   0  0
   18.4753    6.9665    0.0000 C   0  0
   22.0719    8.2114    0.0000 O   0  0
   22.6592    8.7988    0.0000 C   0  0
   22.6592    9.6294    0.0000 C   0  0
   23.3785    8.3833    0.0000 O   0  0
   18.7734    5.8315    0.0000 C   0  0
   18.0485    6.2473    0.0000 C   0  0
   17.3236    5.8315    0.0000 C   0  0
   16.5987    6.2473    0.0000 C   0  0
   15.8737    5.8315    0.0000 C   0  0
   15.1488    6.2473    0.0000 C   0  0
   14.4239    5.8315    0.0000 C   0  0
   13.6990    6.2473    0.0000 C   0  0
   12.9741    5.8315    0.0000 C   0  0
   12.2492    6.2473    0.0000 C   0  0
   11.5242    5.8315    0.0000 C   0  0
   10.7993    6.2473    0.0000 C   0  0
   10.0744    5.8315    0.0000 C   0  0
    9.3495    6.2473    0.0000 C   0  0
    8.6246    5.8315    0.0000 C   0  0
    7.8997    6.2473    0.0000 C   0  0
    7.1747    5.8315    0.0000 C   0  0
    6.4498    6.2473    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2473    0.0000 C   0  0
   17.7505    7.3807    0.0000 C   0  0
   17.0255    6.9665    0.0000 C   0  0
   16.3006    7.3807    0.0000 C   0  0
   15.5757    6.9665    0.0000 C   0  0
   14.8508    7.3807    0.0000 C   0  0
   14.1259    6.9665    0.0000 C   0  0
   13.4010    7.3807    0.0000 C   0  0
   12.6761    6.9665    0.0000 C   0  0
   11.9511    7.3807    0.0000 C   0  0
   11.2262    6.9665    0.0000 C   0  0
   10.5013    7.3807    0.0000 C   0  0
    9.7764    6.9665    0.0000 C   0  0
    9.0515    7.3807    0.0000 C   0  0
    8.3266    6.9665    0.0000 C   0  0
    7.6016    7.3807    0.0000 C   0  0
    6.8767    6.9665    0.0000 C   0  0
   21.9348   10.0447    0.0000 C   0  0
   21.2099    9.6295    0.0000 C   0  0
   20.4850    9.6295    0.0000 C   0  0
   19.7601   10.0447    0.0000 C   0  0
   19.0352    9.6295    0.0000 C   0  0
   18.3103    9.6295    0.0000 C   0  0
   17.5853   10.0447    0.0000 C   0  0
   16.8604    9.6295    0.0000 C   0  0
   16.1355    9.6295    0.0000 C   0  0
   15.4106   10.0447    0.0000 C   0  0
   14.6857    9.6295    0.0000 C   0  0
   13.9608    9.6295    0.0000 C   0  0
   13.2359   10.0447    0.0000 C   0  0
   12.5109    9.6295    0.0000 C   0  0
   11.7860    9.6295    0.0000 C   0  0
   11.0611   10.0447    0.0000 C   0  0
   10.3362    9.6295    0.0000 C   0  0
    9.6113    9.6295    0.0000 C   0  0
    8.8864   10.0447    0.0000 C   0  0
    8.1614    9.6295    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012091

> <Synonyms>
LMGL03012091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012091

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24772

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3812    7.3857    0.0000 C   0  0
   20.6602    6.9707    0.0000 C   0  0  1  0  0  0
   19.9395    7.3857    0.0000 C   0  0
   19.2185    6.9707    0.0000 O   0  0
   18.4978    7.3857    0.0000 C   0  0
   18.4978    8.2188    0.0000 O   0  0
   20.2436    6.2499    0.0000 O   0  0
   19.5228    5.8333    0.0000 C   0  0
   19.5228    5.0000    0.0000 O   0  0
   18.8021    6.2499    0.0000 C   0  0
   17.7771    6.9707    0.0000 C   0  0
   21.3812    8.2181    0.0000 O   0  0
   21.9697    8.8067    0.0000 C   0  0
   21.9697    9.6391    0.0000 C   0  0
   22.6906    8.3904    0.0000 O   0  0
   18.0758    5.8333    0.0000 C   0  0
   17.3494    6.2499    0.0000 C   0  0
   16.6229    5.8333    0.0000 C   0  0
   15.8965    6.2499    0.0000 C   0  0
   15.1701    5.8333    0.0000 C   0  0
   14.4436    6.2499    0.0000 C   0  0
   13.7172    5.8333    0.0000 C   0  0
   12.9908    6.2499    0.0000 C   0  0
   12.2643    5.8333    0.0000 C   0  0
   11.5379    6.2499    0.0000 C   0  0
   10.8115    5.8333    0.0000 C   0  0
   10.0850    6.2499    0.0000 C   0  0
    9.3586    5.8333    0.0000 C   0  0
    8.6322    6.2499    0.0000 C   0  0
    7.9057    5.8333    0.0000 C   0  0
    7.1793    6.2499    0.0000 C   0  0
    6.4529    5.8333    0.0000 C   0  0
    5.7264    6.2499    0.0000 C   0  0
    5.0000    5.8333    0.0000 C   0  0
   17.0507    7.3857    0.0000 C   0  0
   16.3243    6.9707    0.0000 C   0  0
   15.5979    7.3857    0.0000 C   0  0
   14.8714    6.9707    0.0000 C   0  0
   14.1450    7.3857    0.0000 C   0  0
   13.4186    6.9707    0.0000 C   0  0
   12.6921    7.3857    0.0000 C   0  0
   11.9657    7.3857    0.0000 C   0  0
   11.2393    6.9707    0.0000 C   0  0
   10.5128    7.3857    0.0000 C   0  0
    9.7864    6.9707    0.0000 C   0  0
    9.0600    7.3857    0.0000 C   0  0
    8.3335    6.9707    0.0000 C   0  0
    7.6071    7.3857    0.0000 C   0  0
    6.8807    6.9707    0.0000 C   0  0
    6.1542    7.3857    0.0000 C   0  0
   21.2439   10.0553    0.0000 C   0  0
   20.5174    9.6392    0.0000 C   0  0
   19.7910    9.6392    0.0000 C   0  0
   19.0646   10.0553    0.0000 C   0  0
   18.3381    9.6392    0.0000 C   0  0
   17.6117    9.6392    0.0000 C   0  0
   16.8853   10.0553    0.0000 C   0  0
   16.1588    9.6392    0.0000 C   0  0
   15.4324    9.6392    0.0000 C   0  0
   14.7060   10.0553    0.0000 C   0  0
   13.9795    9.6392    0.0000 C   0  0
   13.2531    9.6392    0.0000 C   0  0
   12.5267   10.0553    0.0000 C   0  0
   11.8002    9.6392    0.0000 C   0  0
   11.0738    9.6392    0.0000 C   0  0
   10.3474   10.0553    0.0000 C   0  0
    9.6209    9.6392    0.0000 C   0  0
    8.8945    9.6392    0.0000 C   0  0
    8.1681   10.0553    0.0000 C   0  0
    7.4416    9.6392    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012092

> <Synonyms>
LMGL03012092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012092

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24773

> <Molecular_Formula>
C64H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.83024

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8433    7.4145    0.0000 C   0  0
   20.1136    6.9944    0.0000 C   0  0  1  0  0  0
   19.3843    7.4145    0.0000 C   0  0
   18.6546    6.9944    0.0000 O   0  0
   17.9252    7.4145    0.0000 C   0  0
   17.9252    8.2576    0.0000 O   0  0
   19.6920    6.2649    0.0000 O   0  0
   18.9626    5.8433    0.0000 C   0  0
   18.9626    5.0000    0.0000 O   0  0
   18.2332    6.2649    0.0000 C   0  0
   17.1958    6.9944    0.0000 C   0  0
   20.8433    8.2569    0.0000 O   0  0
   21.4389    8.8526    0.0000 C   0  0
   21.4389    9.6950    0.0000 C   0  0
   22.1685    8.4313    0.0000 O   0  0
   17.4981    5.8433    0.0000 C   0  0
   16.7629    6.2649    0.0000 C   0  0
   16.0278    5.8433    0.0000 C   0  0
   15.2926    5.8433    0.0000 C   0  0
   14.5574    6.2649    0.0000 C   0  0
   13.8222    5.8433    0.0000 C   0  0
   13.0870    5.8433    0.0000 C   0  0
   12.3518    6.2649    0.0000 C   0  0
   11.6167    5.8433    0.0000 C   0  0
   10.8815    5.8433    0.0000 C   0  0
   10.1463    6.2649    0.0000 C   0  0
    9.4111    5.8433    0.0000 C   0  0
    8.6759    5.8433    0.0000 C   0  0
    7.9407    6.2649    0.0000 C   0  0
    7.2056    5.8433    0.0000 C   0  0
    6.4704    5.8433    0.0000 C   0  0
    5.7352    6.2649    0.0000 C   0  0
    5.0000    5.8433    0.0000 C   0  0
   16.4607    7.4145    0.0000 C   0  0
   15.7255    6.9944    0.0000 C   0  0
   14.9903    7.4145    0.0000 C   0  0
   14.2551    6.9944    0.0000 C   0  0
   13.5200    7.4145    0.0000 C   0  0
   12.7848    6.9944    0.0000 C   0  0
   12.0496    7.4145    0.0000 C   0  0
   11.3144    7.4145    0.0000 C   0  0
   10.5792    6.9944    0.0000 C   0  0
    9.8440    7.4145    0.0000 C   0  0
    9.1089    7.4145    0.0000 C   0  0
    8.3737    6.9944    0.0000 C   0  0
    7.6385    7.4145    0.0000 C   0  0
    6.9033    6.9944    0.0000 C   0  0
    6.1681    7.4145    0.0000 C   0  0
    5.4329    6.9944    0.0000 C   0  0
   20.7043   10.1162    0.0000 C   0  0
   19.9692    9.6951    0.0000 C   0  0
   19.2340    9.6951    0.0000 C   0  0
   18.4988   10.1162    0.0000 C   0  0
   17.7636    9.6951    0.0000 C   0  0
   17.0284    9.6951    0.0000 C   0  0
   16.2932   10.1162    0.0000 C   0  0
   15.5581    9.6951    0.0000 C   0  0
   14.8229    9.6951    0.0000 C   0  0
   14.0877   10.1162    0.0000 C   0  0
   13.3525    9.6951    0.0000 C   0  0
   12.6173    9.6951    0.0000 C   0  0
   11.8821   10.1162    0.0000 C   0  0
   11.1469    9.6951    0.0000 C   0  0
   10.4118    9.6951    0.0000 C   0  0
    9.6766   10.1162    0.0000 C   0  0
    8.9414    9.6951    0.0000 C   0  0
    8.2062    9.6951    0.0000 C   0  0
    7.4710   10.1162    0.0000 C   0  0
    6.7358    9.6951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012093

> <Synonyms>
LMGL03012093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012093

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24774

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0154    7.3950    0.0000 C   0  0
   20.2916    6.9783    0.0000 C   0  0  1  0  0  0
   19.5681    7.3950    0.0000 C   0  0
   18.8443    6.9783    0.0000 O   0  0
   18.1208    7.3950    0.0000 C   0  0
   18.1208    8.2313    0.0000 O   0  0
   19.8734    6.2547    0.0000 O   0  0
   19.1498    5.8365    0.0000 C   0  0
   19.1498    5.0000    0.0000 O   0  0
   18.4263    6.2547    0.0000 C   0  0
   17.3972    6.9783    0.0000 C   0  0
   21.0154    8.2306    0.0000 O   0  0
   21.6062    8.8215    0.0000 C   0  0
   21.6062    9.6571    0.0000 C   0  0
   22.3298    8.4036    0.0000 O   0  0
   17.6971    5.8365    0.0000 C   0  0
   16.9679    6.2547    0.0000 C   0  0
   16.2386    5.8365    0.0000 C   0  0
   15.5094    6.2547    0.0000 C   0  0
   14.7801    5.8365    0.0000 C   0  0
   14.0509    6.2547    0.0000 C   0  0
   13.3216    6.2547    0.0000 C   0  0
   12.5924    5.8365    0.0000 C   0  0
   11.8631    6.2547    0.0000 C   0  0
   11.1338    6.2547    0.0000 C   0  0
   10.4046    5.8365    0.0000 C   0  0
    9.6753    6.2547    0.0000 C   0  0
    8.9461    6.2547    0.0000 C   0  0
    8.2168    5.8365    0.0000 C   0  0
    7.4876    6.2547    0.0000 C   0  0
    6.7583    5.8365    0.0000 C   0  0
    6.0291    6.2547    0.0000 C   0  0
    5.2998    5.8365    0.0000 C   0  0
   16.6681    7.3950    0.0000 C   0  0
   15.9388    6.9783    0.0000 C   0  0
   15.2096    7.3950    0.0000 C   0  0
   14.4803    6.9783    0.0000 C   0  0
   13.7511    7.3950    0.0000 C   0  0
   13.0218    6.9783    0.0000 C   0  0
   12.2926    7.3950    0.0000 C   0  0
   11.5633    6.9783    0.0000 C   0  0
   10.8340    7.3950    0.0000 C   0  0
   10.1048    6.9783    0.0000 C   0  0
    9.3755    7.3950    0.0000 C   0  0
    8.6463    6.9783    0.0000 C   0  0
    7.9170    7.3950    0.0000 C   0  0
    7.1878    6.9783    0.0000 C   0  0
    6.4585    7.3950    0.0000 C   0  0
    5.7293    6.9783    0.0000 C   0  0
    5.0000    7.3950    0.0000 C   0  0
   20.8775   10.0749    0.0000 C   0  0
   20.1483    9.6572    0.0000 C   0  0
   19.4190    9.6572    0.0000 C   0  0
   18.6897   10.0749    0.0000 C   0  0
   17.9605    9.6572    0.0000 C   0  0
   17.2312    9.6572    0.0000 C   0  0
   16.5020   10.0749    0.0000 C   0  0
   15.7727    9.6572    0.0000 C   0  0
   15.0435    9.6572    0.0000 C   0  0
   14.3142   10.0749    0.0000 C   0  0
   13.5850    9.6572    0.0000 C   0  0
   12.8557    9.6572    0.0000 C   0  0
   12.1264   10.0749    0.0000 C   0  0
   11.3972    9.6572    0.0000 C   0  0
   10.6679    9.6572    0.0000 C   0  0
    9.9387   10.0749    0.0000 C   0  0
    9.2094    9.6572    0.0000 C   0  0
    8.4802    9.6572    0.0000 C   0  0
    7.7509   10.0749    0.0000 C   0  0
    7.0217    9.6572    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012095

> <Synonyms>
LMGL03012095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012095

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24775

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7086    7.3898    0.0000 C   0  0
   20.9864    6.9741    0.0000 C   0  0  1  0  0  0
   20.2644    7.3898    0.0000 C   0  0
   19.5422    6.9741    0.0000 O   0  0
   18.8203    7.3898    0.0000 C   0  0
   18.8203    8.2244    0.0000 O   0  0
   20.5690    6.2520    0.0000 O   0  0
   19.8470    5.8347    0.0000 C   0  0
   19.8470    5.0000    0.0000 O   0  0
   19.1251    6.2520    0.0000 C   0  0
   18.0982    6.9741    0.0000 C   0  0
   21.7086    8.2236    0.0000 O   0  0
   22.2981    8.8133    0.0000 C   0  0
   22.2981    9.6471    0.0000 C   0  0
   23.0202    8.3963    0.0000 O   0  0
   18.3975    5.8347    0.0000 C   0  0
   17.6698    6.2520    0.0000 C   0  0
   16.9421    5.8347    0.0000 C   0  0
   16.2145    6.2520    0.0000 C   0  0
   15.4868    5.8347    0.0000 C   0  0
   14.7591    6.2520    0.0000 C   0  0
   14.0314    5.8347    0.0000 C   0  0
   13.3037    6.2520    0.0000 C   0  0
   12.5760    5.8347    0.0000 C   0  0
   11.8483    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3930    5.8347    0.0000 C   0  0
    9.6653    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3707    7.3898    0.0000 C   0  0
   16.6430    6.9741    0.0000 C   0  0
   15.9153    7.3898    0.0000 C   0  0
   15.1876    6.9741    0.0000 C   0  0
   14.4599    7.3898    0.0000 C   0  0
   13.7322    6.9741    0.0000 C   0  0
   13.0045    7.3898    0.0000 C   0  0
   12.2769    6.9741    0.0000 C   0  0
   11.5492    7.3898    0.0000 C   0  0
   10.8215    6.9741    0.0000 C   0  0
   10.0938    7.3898    0.0000 C   0  0
    9.3661    6.9741    0.0000 C   0  0
    8.6384    7.3898    0.0000 C   0  0
    7.9107    6.9741    0.0000 C   0  0
    7.1831    7.3898    0.0000 C   0  0
    6.4554    6.9741    0.0000 C   0  0
    5.7277    7.3898    0.0000 C   0  0
    5.0000    6.9741    0.0000 C   0  0
   21.5710   10.0640    0.0000 C   0  0
   20.8433    9.6472    0.0000 C   0  0
   20.1157    9.6472    0.0000 C   0  0
   19.3880   10.0640    0.0000 C   0  0
   18.6603    9.6472    0.0000 C   0  0
   17.9326    9.6472    0.0000 C   0  0
   17.2049   10.0640    0.0000 C   0  0
   16.4772    9.6472    0.0000 C   0  0
   15.7495    9.6472    0.0000 C   0  0
   15.0219   10.0640    0.0000 C   0  0
   14.2942    9.6472    0.0000 C   0  0
   13.5665    9.6472    0.0000 C   0  0
   12.8388   10.0640    0.0000 C   0  0
   12.1111    9.6472    0.0000 C   0  0
   11.3834    9.6472    0.0000 C   0  0
   10.6557   10.0640    0.0000 C   0  0
    9.9281    9.6472    0.0000 C   0  0
    9.2004    9.6472    0.0000 C   0  0
    8.4727   10.0640    0.0000 C   0  0
    7.7450    9.6472    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012096

> <Synonyms>
LMGL03012096

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012096

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24776

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7084    7.3898    0.0000 C   0  0
   20.9861    6.9740    0.0000 C   0  0  1  0  0  0
   20.2642    7.3898    0.0000 C   0  0
   19.5420    6.9740    0.0000 O   0  0
   18.8201    7.3898    0.0000 C   0  0
   18.8201    8.2243    0.0000 O   0  0
   20.5688    6.2520    0.0000 O   0  0
   19.8468    5.8347    0.0000 C   0  0
   19.8468    5.0000    0.0000 O   0  0
   19.1249    6.2520    0.0000 C   0  0
   18.0981    6.9740    0.0000 C   0  0
   21.7084    8.2236    0.0000 O   0  0
   22.2979    8.8132    0.0000 C   0  0
   22.2979    9.6470    0.0000 C   0  0
   23.0200    8.3962    0.0000 O   0  0
   18.3973    5.8347    0.0000 C   0  0
   17.6697    6.2520    0.0000 C   0  0
   16.9420    5.8347    0.0000 C   0  0
   16.2143    6.2520    0.0000 C   0  0
   15.4866    5.8347    0.0000 C   0  0
   14.7590    6.2520    0.0000 C   0  0
   14.0313    5.8347    0.0000 C   0  0
   13.3036    6.2520    0.0000 C   0  0
   12.5759    5.8347    0.0000 C   0  0
   11.8482    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6652    6.2520    0.0000 C   0  0
    8.9375    5.8347    0.0000 C   0  0
    8.2099    6.2520    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   17.3705    7.3898    0.0000 C   0  0
   16.6428    6.9740    0.0000 C   0  0
   15.9152    7.3898    0.0000 C   0  0
   15.1875    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7321    6.9740    0.0000 C   0  0
   13.0044    7.3898    0.0000 C   0  0
   12.2768    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8214    7.3898    0.0000 C   0  0
   10.0937    6.9740    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    6.9740    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1830    6.9740    0.0000 C   0  0
    6.4554    7.3898    0.0000 C   0  0
    5.7277    6.9740    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5708   10.0639    0.0000 C   0  0
   20.8431    9.6471    0.0000 C   0  0
   20.1155    9.6471    0.0000 C   0  0
   19.3878   10.0639    0.0000 C   0  0
   18.6601    9.6471    0.0000 C   0  0
   17.9324    9.6471    0.0000 C   0  0
   17.2048   10.0639    0.0000 C   0  0
   16.4771    9.6471    0.0000 C   0  0
   15.7494    9.6471    0.0000 C   0  0
   15.0217   10.0639    0.0000 C   0  0
   14.2940    9.6471    0.0000 C   0  0
   13.5664    9.6471    0.0000 C   0  0
   12.8387   10.0639    0.0000 C   0  0
   12.1110    9.6471    0.0000 C   0  0
   11.3833    9.6471    0.0000 C   0  0
   10.6557   10.0639    0.0000 C   0  0
    9.9280    9.6471    0.0000 C   0  0
    9.2003    9.6471    0.0000 C   0  0
    8.4726   10.0639    0.0000 C   0  0
    7.7450    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012097

> <Synonyms>
LMGL03012097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012097

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24777

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.5822    7.3718    0.0000 C   0  0
   20.8654    6.9591    0.0000 C   0  0  1  0  0  0
   20.1490    7.3718    0.0000 C   0  0
   19.4322    6.9591    0.0000 O   0  0
   18.7157    7.3718    0.0000 C   0  0
   18.7157    8.2000    0.0000 O   0  0
   20.4513    6.2426    0.0000 O   0  0
   19.7347    5.8284    0.0000 C   0  0
   19.7347    5.0000    0.0000 O   0  0
   19.0183    6.2426    0.0000 C   0  0
   17.9992    6.9591    0.0000 C   0  0
   21.5822    8.1993    0.0000 O   0  0
   22.1673    8.7844    0.0000 C   0  0
   22.1673    9.6119    0.0000 C   0  0
   22.8839    8.3706    0.0000 O   0  0
   18.2962    5.8284    0.0000 C   0  0
   17.5740    6.2426    0.0000 C   0  0
   16.8518    5.8284    0.0000 C   0  0
   16.1296    6.2426    0.0000 C   0  0
   15.4074    5.8284    0.0000 C   0  0
   14.6853    6.2426    0.0000 C   0  0
   13.9631    5.8284    0.0000 C   0  0
   13.2409    6.2426    0.0000 C   0  0
   12.5187    5.8284    0.0000 C   0  0
   11.7965    6.2426    0.0000 C   0  0
   11.0744    5.8284    0.0000 C   0  0
   10.3522    6.2426    0.0000 C   0  0
    9.6300    5.8284    0.0000 C   0  0
    8.9078    6.2426    0.0000 C   0  0
    8.1856    5.8284    0.0000 C   0  0
    7.4634    6.2426    0.0000 C   0  0
    6.7413    5.8284    0.0000 C   0  0
    6.0191    6.2426    0.0000 C   0  0
    5.2969    5.8284    0.0000 C   0  0
   17.2771    7.3718    0.0000 C   0  0
   16.5549    6.9591    0.0000 C   0  0
   15.8327    7.3718    0.0000 C   0  0
   15.1105    7.3718    0.0000 C   0  0
   14.3884    6.9591    0.0000 C   0  0
   13.6662    7.3718    0.0000 C   0  0
   12.9440    7.3718    0.0000 C   0  0
   12.2218    6.9591    0.0000 C   0  0
   11.4996    7.3718    0.0000 C   0  0
   10.7775    7.3718    0.0000 C   0  0
   10.0553    6.9591    0.0000 C   0  0
    9.3331    7.3718    0.0000 C   0  0
    8.6109    7.3718    0.0000 C   0  0
    7.8887    6.9591    0.0000 C   0  0
    7.1665    7.3718    0.0000 C   0  0
    6.4444    6.9591    0.0000 C   0  0
    5.7222    7.3718    0.0000 C   0  0
    5.0000    6.9591    0.0000 C   0  0
   21.4457   10.0257    0.0000 C   0  0
   20.7235    9.6120    0.0000 C   0  0
   20.0013   10.0257    0.0000 C   0  0
   19.2791    9.6120    0.0000 C   0  0
   18.5570   10.0257    0.0000 C   0  0
   17.8348    9.6120    0.0000 C   0  0
   17.1126   10.0257    0.0000 C   0  0
   16.3904    9.6120    0.0000 C   0  0
   15.6682   10.0257    0.0000 C   0  0
   14.9461    9.6120    0.0000 C   0  0
   14.2239   10.0257    0.0000 C   0  0
   13.5017    9.6120    0.0000 C   0  0
   12.7795   10.0257    0.0000 C   0  0
   12.0573    9.6120    0.0000 C   0  0
   11.3351   10.0257    0.0000 C   0  0
   10.6130    9.6120    0.0000 C   0  0
    9.8908   10.0257    0.0000 C   0  0
    9.1686    9.6120    0.0000 C   0  0
    8.4464   10.0257    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012098

> <Synonyms>
LMGL03012098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012098

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24778

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.7765    7.3996    0.0000 C   0  0
   21.0513    6.9821    0.0000 C   0  0  1  0  0  0
   20.3264    7.3996    0.0000 C   0  0
   19.6013    6.9821    0.0000 O   0  0
   18.8764    7.3996    0.0000 C   0  0
   18.8764    8.2375    0.0000 O   0  0
   20.6323    6.2571    0.0000 O   0  0
   19.9073    5.8381    0.0000 C   0  0
   19.9073    5.0000    0.0000 O   0  0
   19.1825    6.2571    0.0000 C   0  0
   18.1515    6.9821    0.0000 C   0  0
   21.7765    8.2367    0.0000 O   0  0
   22.3684    8.8288    0.0000 C   0  0
   22.3684    9.6660    0.0000 C   0  0
   23.0934    8.4101    0.0000 O   0  0
   18.4519    5.8381    0.0000 C   0  0
   17.7213    6.2571    0.0000 C   0  0
   16.9907    5.8381    0.0000 C   0  0
   16.2600    5.8381    0.0000 C   0  0
   15.5294    6.2571    0.0000 C   0  0
   14.7987    5.8381    0.0000 C   0  0
   14.0681    5.8381    0.0000 C   0  0
   13.3374    6.2571    0.0000 C   0  0
   12.6068    5.8381    0.0000 C   0  0
   11.8762    5.8381    0.0000 C   0  0
   11.1455    6.2571    0.0000 C   0  0
   10.4149    5.8381    0.0000 C   0  0
    9.6842    5.8381    0.0000 C   0  0
    8.9536    6.2571    0.0000 C   0  0
    8.2229    5.8381    0.0000 C   0  0
    7.4923    5.8381    0.0000 C   0  0
    6.7617    6.2571    0.0000 C   0  0
    6.0310    5.8381    0.0000 C   0  0
   17.4209    7.3996    0.0000 C   0  0
   16.6903    6.9821    0.0000 C   0  0
   15.9596    7.3996    0.0000 C   0  0
   15.2290    7.3996    0.0000 C   0  0
   14.4984    6.9821    0.0000 C   0  0
   13.7677    7.3996    0.0000 C   0  0
   13.0371    7.3996    0.0000 C   0  0
   12.3064    6.9821    0.0000 C   0  0
   11.5758    7.3996    0.0000 C   0  0
   10.8451    7.3996    0.0000 C   0  0
   10.1145    6.9821    0.0000 C   0  0
    9.3839    7.3996    0.0000 C   0  0
    8.6532    7.3996    0.0000 C   0  0
    7.9226    6.9821    0.0000 C   0  0
    7.1919    7.3996    0.0000 C   0  0
    6.4613    7.3996    0.0000 C   0  0
    5.7306    6.9821    0.0000 C   0  0
    5.0000    7.3996    0.0000 C   0  0
   21.6384   10.0846    0.0000 C   0  0
   20.9077    9.6661    0.0000 C   0  0
   20.1771   10.0846    0.0000 C   0  0
   19.4464    9.6661    0.0000 C   0  0
   18.7158   10.0846    0.0000 C   0  0
   17.9851    9.6661    0.0000 C   0  0
   17.2545   10.0846    0.0000 C   0  0
   16.5239    9.6661    0.0000 C   0  0
   15.7932   10.0846    0.0000 C   0  0
   15.0626    9.6661    0.0000 C   0  0
   14.3319   10.0846    0.0000 C   0  0
   13.6013    9.6661    0.0000 C   0  0
   12.8706   10.0846    0.0000 C   0  0
   12.1400    9.6661    0.0000 C   0  0
   11.4094   10.0846    0.0000 C   0  0
   10.6787    9.6661    0.0000 C   0  0
    9.9481   10.0846    0.0000 C   0  0
    9.2174    9.6661    0.0000 C   0  0
    8.4868   10.0846    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
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 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
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 46 47  1  0
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 49 50  1  0
 50 51  1  0
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 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012099

> <Synonyms>
LMGL03012099

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012099

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24779

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9417    7.3626    0.0000 C   0  0
   21.2277    6.9515    0.0000 C   0  0  1  0  0  0
   20.5140    7.3626    0.0000 C   0  0
   19.8000    6.9515    0.0000 O   0  0
   19.0863    7.3626    0.0000 C   0  0
   19.0863    8.1876    0.0000 O   0  0
   20.8151    6.2377    0.0000 O   0  0
   20.1014    5.8252    0.0000 C   0  0
   20.1014    5.0000    0.0000 O   0  0
   19.3877    6.2377    0.0000 C   0  0
   18.3725    6.9515    0.0000 C   0  0
   21.9417    8.1869    0.0000 O   0  0
   22.5245    8.7698    0.0000 C   0  0
   22.5245    9.5941    0.0000 C   0  0
   23.2384    8.3575    0.0000 O   0  0
   18.6684    5.8252    0.0000 C   0  0
   17.9490    6.2377    0.0000 C   0  0
   17.2296    5.8252    0.0000 C   0  0
   16.5102    6.2377    0.0000 C   0  0
   15.7908    5.8252    0.0000 C   0  0
   15.0714    6.2377    0.0000 C   0  0
   14.3520    5.8252    0.0000 C   0  0
   13.6327    6.2377    0.0000 C   0  0
   12.9133    5.8252    0.0000 C   0  0
   12.1939    6.2377    0.0000 C   0  0
   11.4745    5.8252    0.0000 C   0  0
   10.7551    6.2377    0.0000 C   0  0
   10.0357    5.8252    0.0000 C   0  0
    9.3163    6.2377    0.0000 C   0  0
    8.5969    5.8252    0.0000 C   0  0
    7.8776    6.2377    0.0000 C   0  0
    7.1582    5.8252    0.0000 C   0  0
    6.4388    6.2377    0.0000 C   0  0
    5.7194    5.8252    0.0000 C   0  0
    5.0000    6.2377    0.0000 C   0  0
   17.6532    7.3626    0.0000 C   0  0
   16.9338    6.9515    0.0000 C   0  0
   16.2145    7.3626    0.0000 C   0  0
   15.4951    6.9515    0.0000 C   0  0
   14.7757    7.3626    0.0000 C   0  0
   14.0563    6.9515    0.0000 C   0  0
   13.3369    7.3626    0.0000 C   0  0
   12.6175    6.9515    0.0000 C   0  0
   11.8981    7.3626    0.0000 C   0  0
   11.1787    7.3626    0.0000 C   0  0
   10.4594    6.9515    0.0000 C   0  0
    9.7400    7.3626    0.0000 C   0  0
    9.0206    7.3626    0.0000 C   0  0
    8.3012    6.9515    0.0000 C   0  0
    7.5818    7.3626    0.0000 C   0  0
    6.8624    6.9515    0.0000 C   0  0
    6.1430    7.3626    0.0000 C   0  0
    5.4236    6.9515    0.0000 C   0  0
   21.8057   10.0062    0.0000 C   0  0
   21.0863    9.5942    0.0000 C   0  0
   20.3669   10.0062    0.0000 C   0  0
   19.6475    9.5942    0.0000 C   0  0
   18.9281   10.0062    0.0000 C   0  0
   18.2088    9.5942    0.0000 C   0  0
   17.4894   10.0062    0.0000 C   0  0
   16.7700    9.5942    0.0000 C   0  0
   16.0506   10.0062    0.0000 C   0  0
   15.3312    9.5942    0.0000 C   0  0
   14.6118   10.0062    0.0000 C   0  0
   13.8924    9.5942    0.0000 C   0  0
   13.1730   10.0062    0.0000 C   0  0
   12.4537    9.5942    0.0000 C   0  0
   11.7343   10.0062    0.0000 C   0  0
   11.0149    9.5942    0.0000 C   0  0
   10.2955   10.0062    0.0000 C   0  0
    9.5761    9.5942    0.0000 C   0  0
    8.8567   10.0062    0.0000 C   0  0
    8.1373    9.5942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012100

> <Synonyms>
LMGL03012100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012100

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24780

> <Molecular_Formula>
C67H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.95544

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5497    7.3671    0.0000 C   0  0
   20.8343    6.9553    0.0000 C   0  0  1  0  0  0
   20.1192    7.3671    0.0000 C   0  0
   19.4039    6.9553    0.0000 O   0  0
   18.6888    7.3671    0.0000 C   0  0
   18.6888    8.1937    0.0000 O   0  0
   20.4210    6.2401    0.0000 O   0  0
   19.7058    5.8268    0.0000 C   0  0
   19.7058    5.0000    0.0000 O   0  0
   18.9907    6.2401    0.0000 C   0  0
   17.9737    6.9553    0.0000 C   0  0
   21.5497    8.1930    0.0000 O   0  0
   22.1336    8.7770    0.0000 C   0  0
   22.1336    9.6029    0.0000 C   0  0
   22.8488    8.3640    0.0000 O   0  0
   18.2701    5.8268    0.0000 C   0  0
   17.5493    6.2401    0.0000 C   0  0
   16.8285    5.8268    0.0000 C   0  0
   16.1078    6.2401    0.0000 C   0  0
   15.3870    5.8268    0.0000 C   0  0
   14.6663    6.2401    0.0000 C   0  0
   13.9455    5.8268    0.0000 C   0  0
   13.2247    6.2401    0.0000 C   0  0
   12.5040    5.8268    0.0000 C   0  0
   11.7832    6.2401    0.0000 C   0  0
   11.0624    5.8268    0.0000 C   0  0
   10.3417    6.2401    0.0000 C   0  0
    9.6209    5.8268    0.0000 C   0  0
    8.9001    6.2401    0.0000 C   0  0
    8.1794    5.8268    0.0000 C   0  0
    7.4586    6.2401    0.0000 C   0  0
    6.7378    5.8268    0.0000 C   0  0
    6.0171    6.2401    0.0000 C   0  0
    5.2963    5.8268    0.0000 C   0  0
   17.2530    7.3671    0.0000 C   0  0
   16.5322    6.9553    0.0000 C   0  0
   15.8115    7.3671    0.0000 C   0  0
   15.0907    6.9553    0.0000 C   0  0
   14.3699    7.3671    0.0000 C   0  0
   13.6492    6.9553    0.0000 C   0  0
   12.9284    6.9553    0.0000 C   0  0
   12.2076    7.3671    0.0000 C   0  0
   11.4869    6.9553    0.0000 C   0  0
   10.7661    6.9553    0.0000 C   0  0
   10.0454    7.3671    0.0000 C   0  0
    9.3246    6.9553    0.0000 C   0  0
    8.6038    6.9553    0.0000 C   0  0
    7.8831    7.3671    0.0000 C   0  0
    7.1623    6.9553    0.0000 C   0  0
    6.4415    7.3671    0.0000 C   0  0
    5.7208    6.9553    0.0000 C   0  0
    5.0000    7.3671    0.0000 C   0  0
   21.4134   10.0158    0.0000 C   0  0
   20.6926    9.6030    0.0000 C   0  0
   19.9719   10.0158    0.0000 C   0  0
   19.2511    9.6030    0.0000 C   0  0
   18.5303   10.0158    0.0000 C   0  0
   17.8096    9.6030    0.0000 C   0  0
   17.0888   10.0158    0.0000 C   0  0
   16.3681    9.6030    0.0000 C   0  0
   15.6473   10.0158    0.0000 C   0  0
   14.9265    9.6030    0.0000 C   0  0
   14.2058   10.0158    0.0000 C   0  0
   13.4850    9.6030    0.0000 C   0  0
   12.7642   10.0158    0.0000 C   0  0
   12.0435    9.6030    0.0000 C   0  0
   11.3227   10.0158    0.0000 C   0  0
   10.6019    9.6030    0.0000 C   0  0
    9.8812   10.0158    0.0000 C   0  0
    9.1604    9.6030    0.0000 C   0  0
    8.4396   10.0158    0.0000 C   0  0
    7.7189    9.6030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012101

> <Synonyms>
LMGL03012101

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012101

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24781

> <Molecular_Formula>
C66H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7399    7.3943    0.0000 C   0  0
   21.0163    6.9778    0.0000 C   0  0  1  0  0  0
   20.2931    7.3943    0.0000 C   0  0
   19.5695    6.9778    0.0000 O   0  0
   18.8462    7.3943    0.0000 C   0  0
   18.8462    8.2304    0.0000 O   0  0
   20.5982    6.2544    0.0000 O   0  0
   19.8749    5.8363    0.0000 C   0  0
   19.8749    5.0000    0.0000 O   0  0
   19.1516    6.2544    0.0000 C   0  0
   18.1228    6.9778    0.0000 C   0  0
   21.7399    8.2297    0.0000 O   0  0
   22.3306    8.8204    0.0000 C   0  0
   22.3306    9.6558    0.0000 C   0  0
   23.0540    8.4026    0.0000 O   0  0
   18.4226    5.8363    0.0000 C   0  0
   17.6936    6.2544    0.0000 C   0  0
   16.9645    5.8363    0.0000 C   0  0
   16.2355    5.8363    0.0000 C   0  0
   15.5064    6.2544    0.0000 C   0  0
   14.7774    5.8363    0.0000 C   0  0
   14.0483    5.8363    0.0000 C   0  0
   13.3193    6.2544    0.0000 C   0  0
   12.5902    5.8363    0.0000 C   0  0
   11.8612    5.8363    0.0000 C   0  0
   11.1321    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6740    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2159    5.8363    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7578    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3939    7.3943    0.0000 C   0  0
   16.6648    6.9778    0.0000 C   0  0
   15.9358    7.3943    0.0000 C   0  0
   15.2067    7.3943    0.0000 C   0  0
   14.4777    6.9778    0.0000 C   0  0
   13.7486    7.3943    0.0000 C   0  0
   13.0196    7.3943    0.0000 C   0  0
   12.2905    6.9778    0.0000 C   0  0
   11.5615    7.3943    0.0000 C   0  0
   10.8324    7.3943    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3743    7.3943    0.0000 C   0  0
    8.6453    7.3943    0.0000 C   0  0
    7.9162    6.9778    0.0000 C   0  0
    7.1872    7.3943    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3943    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6021   10.0735    0.0000 C   0  0
   20.8731    9.6559    0.0000 C   0  0
   20.1440   10.0735    0.0000 C   0  0
   19.4150    9.6559    0.0000 C   0  0
   18.6859   10.0735    0.0000 C   0  0
   17.9569    9.6559    0.0000 C   0  0
   17.2278   10.0735    0.0000 C   0  0
   16.4988    9.6559    0.0000 C   0  0
   15.7697   10.0735    0.0000 C   0  0
   15.0407    9.6559    0.0000 C   0  0
   14.3116   10.0735    0.0000 C   0  0
   13.5826    9.6559    0.0000 C   0  0
   12.8535   10.0735    0.0000 C   0  0
   12.1244    9.6559    0.0000 C   0  0
   11.3954   10.0735    0.0000 C   0  0
   10.6663    9.6559    0.0000 C   0  0
    9.9373   10.0735    0.0000 C   0  0
    9.2082    9.6559    0.0000 C   0  0
    8.4792   10.0735    0.0000 C   0  0
    7.7501    9.6559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012102

> <Synonyms>
LMGL03012102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012102

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24782

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9420    7.3626    0.0000 C   0  0
   21.2280    6.9516    0.0000 C   0  0  1  0  0  0
   20.5143    7.3626    0.0000 C   0  0
   19.8003    6.9516    0.0000 O   0  0
   19.0866    7.3626    0.0000 C   0  0
   19.0866    8.1877    0.0000 O   0  0
   20.8155    6.2378    0.0000 O   0  0
   20.1017    5.8252    0.0000 C   0  0
   20.1017    5.0000    0.0000 O   0  0
   19.3880    6.2378    0.0000 C   0  0
   18.3728    6.9516    0.0000 C   0  0
   21.9420    8.1870    0.0000 O   0  0
   22.5248    8.7699    0.0000 C   0  0
   22.5248    9.5942    0.0000 C   0  0
   23.2388    8.3576    0.0000 O   0  0
   18.6687    5.8252    0.0000 C   0  0
   17.9492    6.2378    0.0000 C   0  0
   17.2298    5.8252    0.0000 C   0  0
   16.5104    6.2378    0.0000 C   0  0
   15.7910    5.8252    0.0000 C   0  0
   15.0716    6.2378    0.0000 C   0  0
   14.3522    5.8252    0.0000 C   0  0
   13.6328    6.2378    0.0000 C   0  0
   12.9134    5.8252    0.0000 C   0  0
   12.1940    6.2378    0.0000 C   0  0
   11.4746    5.8252    0.0000 C   0  0
   10.7552    5.8252    0.0000 C   0  0
   10.0358    6.2378    0.0000 C   0  0
    9.3164    5.8252    0.0000 C   0  0
    8.5970    6.2378    0.0000 C   0  0
    7.8776    5.8252    0.0000 C   0  0
    7.1582    6.2378    0.0000 C   0  0
    6.4388    5.8252    0.0000 C   0  0
    5.7194    6.2378    0.0000 C   0  0
    5.0000    5.8252    0.0000 C   0  0
   17.6535    7.3626    0.0000 C   0  0
   16.9341    6.9516    0.0000 C   0  0
   16.2147    7.3626    0.0000 C   0  0
   15.4953    6.9516    0.0000 C   0  0
   14.7759    7.3626    0.0000 C   0  0
   14.0565    6.9516    0.0000 C   0  0
   13.3371    7.3626    0.0000 C   0  0
   12.6177    6.9516    0.0000 C   0  0
   11.8983    7.3626    0.0000 C   0  0
   11.1789    6.9516    0.0000 C   0  0
   10.4595    7.3626    0.0000 C   0  0
    9.7401    6.9516    0.0000 C   0  0
    9.0207    7.3626    0.0000 C   0  0
    8.3013    6.9516    0.0000 C   0  0
    7.5819    7.3626    0.0000 C   0  0
    6.8625    6.9516    0.0000 C   0  0
    6.1431    7.3626    0.0000 C   0  0
    5.4236    6.9516    0.0000 C   0  0
   21.8060   10.0063    0.0000 C   0  0
   21.0866    9.5943    0.0000 C   0  0
   20.3672   10.0063    0.0000 C   0  0
   19.6478    9.5943    0.0000 C   0  0
   18.9284   10.0063    0.0000 C   0  0
   18.2090    9.5943    0.0000 C   0  0
   17.4896   10.0063    0.0000 C   0  0
   16.7702    9.5943    0.0000 C   0  0
   16.0508   10.0063    0.0000 C   0  0
   15.3314    9.5943    0.0000 C   0  0
   14.6120   10.0063    0.0000 C   0  0
   13.8926   10.0063    0.0000 C   0  0
   13.1732    9.5943    0.0000 C   0  0
   12.4538   10.0063    0.0000 C   0  0
   11.7344    9.5943    0.0000 C   0  0
   11.0150   10.0063    0.0000 C   0  0
   10.2956    9.5943    0.0000 C   0  0
    9.5762   10.0063    0.0000 C   0  0
    8.8568    9.5943    0.0000 C   0  0
    8.1374   10.0063    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012103

> <Synonyms>
LMGL03012103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012103

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24783

> <Molecular_Formula>
C67H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.95544

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9418    7.3626    0.0000 C   0  0
   21.2278    6.9516    0.0000 C   0  0  1  0  0  0
   20.5141    7.3626    0.0000 C   0  0
   19.8001    6.9516    0.0000 O   0  0
   19.0864    7.3626    0.0000 C   0  0
   19.0864    8.1876    0.0000 O   0  0
   20.8153    6.2378    0.0000 O   0  0
   20.1015    5.8252    0.0000 C   0  0
   20.1015    5.0000    0.0000 O   0  0
   19.3878    6.2378    0.0000 C   0  0
   18.3726    6.9516    0.0000 C   0  0
   21.9418    8.1869    0.0000 O   0  0
   22.5246    8.7698    0.0000 C   0  0
   22.5246    9.5941    0.0000 C   0  0
   23.2385    8.3576    0.0000 O   0  0
   18.6685    5.8252    0.0000 C   0  0
   17.9491    6.2378    0.0000 C   0  0
   17.2297    5.8252    0.0000 C   0  0
   16.5103    6.2378    0.0000 C   0  0
   15.7909    5.8252    0.0000 C   0  0
   15.0715    6.2378    0.0000 C   0  0
   14.3521    5.8252    0.0000 C   0  0
   13.6327    6.2378    0.0000 C   0  0
   12.9133    5.8252    0.0000 C   0  0
   12.1939    6.2378    0.0000 C   0  0
   11.4745    5.8252    0.0000 C   0  0
   10.7552    6.2378    0.0000 C   0  0
   10.0358    5.8252    0.0000 C   0  0
    9.3164    6.2378    0.0000 C   0  0
    8.5970    5.8252    0.0000 C   0  0
    7.8776    6.2378    0.0000 C   0  0
    7.1582    5.8252    0.0000 C   0  0
    6.4388    6.2378    0.0000 C   0  0
    5.7194    5.8252    0.0000 C   0  0
    5.0000    6.2378    0.0000 C   0  0
   17.6533    7.3626    0.0000 C   0  0
   16.9339    6.9516    0.0000 C   0  0
   16.2146    7.3626    0.0000 C   0  0
   15.4952    6.9516    0.0000 C   0  0
   14.7758    7.3626    0.0000 C   0  0
   14.0564    6.9516    0.0000 C   0  0
   13.3370    7.3626    0.0000 C   0  0
   12.6176    6.9516    0.0000 C   0  0
   11.8982    7.3626    0.0000 C   0  0
   11.1788    7.3626    0.0000 C   0  0
   10.4594    6.9516    0.0000 C   0  0
    9.7400    7.3626    0.0000 C   0  0
    9.0206    6.9516    0.0000 C   0  0
    8.3012    7.3626    0.0000 C   0  0
    7.5818    6.9516    0.0000 C   0  0
    6.8624    7.3626    0.0000 C   0  0
    6.1430    6.9516    0.0000 C   0  0
    5.4236    7.3626    0.0000 C   0  0
   21.8058   10.0063    0.0000 C   0  0
   21.0864    9.5942    0.0000 C   0  0
   20.3671   10.0063    0.0000 C   0  0
   19.6477    9.5942    0.0000 C   0  0
   18.9283   10.0063    0.0000 C   0  0
   18.2089    9.5942    0.0000 C   0  0
   17.4895   10.0063    0.0000 C   0  0
   16.7701    9.5942    0.0000 C   0  0
   16.0507   10.0063    0.0000 C   0  0
   15.3313    9.5942    0.0000 C   0  0
   14.6119   10.0063    0.0000 C   0  0
   13.8925   10.0063    0.0000 C   0  0
   13.1731    9.5942    0.0000 C   0  0
   12.4537   10.0063    0.0000 C   0  0
   11.7343    9.5942    0.0000 C   0  0
   11.0149   10.0063    0.0000 C   0  0
   10.2955    9.5942    0.0000 C   0  0
    9.5761   10.0063    0.0000 C   0  0
    8.8567    9.5942    0.0000 C   0  0
    8.1374   10.0063    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012104

> <Synonyms>
LMGL03012104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012104

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24784

> <Molecular_Formula>
C67H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.95544

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5498    7.3671    0.0000 C   0  0
   20.8344    6.9553    0.0000 C   0  0  1  0  0  0
   20.1194    7.3671    0.0000 C   0  0
   19.4040    6.9553    0.0000 O   0  0
   18.6889    7.3671    0.0000 C   0  0
   18.6889    8.1937    0.0000 O   0  0
   20.4211    6.2401    0.0000 O   0  0
   19.7059    5.8268    0.0000 C   0  0
   19.7059    5.0000    0.0000 O   0  0
   18.9909    6.2401    0.0000 C   0  0
   17.9738    6.9553    0.0000 C   0  0
   21.5498    8.1930    0.0000 O   0  0
   22.1337    8.7770    0.0000 C   0  0
   22.1337    9.6029    0.0000 C   0  0
   22.8490    8.3640    0.0000 O   0  0
   18.2702    5.8268    0.0000 C   0  0
   17.5494    6.2401    0.0000 C   0  0
   16.8286    5.8268    0.0000 C   0  0
   16.1079    6.2401    0.0000 C   0  0
   15.3871    5.8268    0.0000 C   0  0
   14.6663    6.2401    0.0000 C   0  0
   13.9456    5.8268    0.0000 C   0  0
   13.2248    6.2401    0.0000 C   0  0
   12.5040    5.8268    0.0000 C   0  0
   11.7833    6.2401    0.0000 C   0  0
   11.0625    5.8268    0.0000 C   0  0
   10.3417    6.2401    0.0000 C   0  0
    9.6209    5.8268    0.0000 C   0  0
    8.9002    6.2401    0.0000 C   0  0
    8.1794    5.8268    0.0000 C   0  0
    7.4586    6.2401    0.0000 C   0  0
    6.7379    5.8268    0.0000 C   0  0
    6.0171    6.2401    0.0000 C   0  0
    5.2963    5.8268    0.0000 C   0  0
   17.2531    7.3671    0.0000 C   0  0
   16.5323    6.9553    0.0000 C   0  0
   15.8116    7.3671    0.0000 C   0  0
   15.0908    6.9553    0.0000 C   0  0
   14.3700    7.3671    0.0000 C   0  0
   13.6492    6.9553    0.0000 C   0  0
   12.9285    7.3671    0.0000 C   0  0
   12.2077    6.9553    0.0000 C   0  0
   11.4869    7.3671    0.0000 C   0  0
   10.7662    7.3671    0.0000 C   0  0
   10.0454    6.9553    0.0000 C   0  0
    9.3246    7.3671    0.0000 C   0  0
    8.6039    7.3671    0.0000 C   0  0
    7.8831    6.9553    0.0000 C   0  0
    7.1623    7.3671    0.0000 C   0  0
    6.4415    6.9553    0.0000 C   0  0
    5.7208    7.3671    0.0000 C   0  0
    5.0000    6.9553    0.0000 C   0  0
   21.4135   10.0159    0.0000 C   0  0
   20.6928    9.6030    0.0000 C   0  0
   19.9720   10.0159    0.0000 C   0  0
   19.2512    9.6030    0.0000 C   0  0
   18.5305   10.0159    0.0000 C   0  0
   17.8097    9.6030    0.0000 C   0  0
   17.0889   10.0159    0.0000 C   0  0
   16.3682    9.6030    0.0000 C   0  0
   15.6474   10.0159    0.0000 C   0  0
   14.9266    9.6030    0.0000 C   0  0
   14.2058   10.0159    0.0000 C   0  0
   13.4851   10.0159    0.0000 C   0  0
   12.7643    9.6030    0.0000 C   0  0
   12.0435   10.0159    0.0000 C   0  0
   11.3228    9.6030    0.0000 C   0  0
   10.6020   10.0159    0.0000 C   0  0
    9.8812    9.6030    0.0000 C   0  0
    9.1604   10.0159    0.0000 C   0  0
    8.4397    9.6030    0.0000 C   0  0
    7.7189   10.0159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012105

> <Synonyms>
LMGL03012105

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012105

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24785

> <Molecular_Formula>
C66H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7401    7.3943    0.0000 C   0  0
   21.0165    6.9778    0.0000 C   0  0  1  0  0  0
   20.2932    7.3943    0.0000 C   0  0
   19.5696    6.9778    0.0000 O   0  0
   18.8463    7.3943    0.0000 C   0  0
   18.8463    8.2304    0.0000 O   0  0
   20.5984    6.2544    0.0000 O   0  0
   19.8750    5.8363    0.0000 C   0  0
   19.8750    5.0000    0.0000 O   0  0
   19.1517    6.2544    0.0000 C   0  0
   18.1229    6.9778    0.0000 C   0  0
   21.7401    8.2297    0.0000 O   0  0
   22.3307    8.8205    0.0000 C   0  0
   22.3307    9.6558    0.0000 C   0  0
   23.0542    8.4027    0.0000 O   0  0
   18.4228    5.8363    0.0000 C   0  0
   17.6937    6.2544    0.0000 C   0  0
   16.9646    5.8363    0.0000 C   0  0
   16.2356    5.8363    0.0000 C   0  0
   15.5065    6.2544    0.0000 C   0  0
   14.7775    5.8363    0.0000 C   0  0
   14.0484    5.8363    0.0000 C   0  0
   13.3194    6.2544    0.0000 C   0  0
   12.5903    5.8363    0.0000 C   0  0
   11.8612    5.8363    0.0000 C   0  0
   11.1322    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6741    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7578    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3940    7.3943    0.0000 C   0  0
   16.6649    6.9778    0.0000 C   0  0
   15.9359    7.3943    0.0000 C   0  0
   15.2068    6.9778    0.0000 C   0  0
   14.4777    7.3943    0.0000 C   0  0
   13.7487    6.9778    0.0000 C   0  0
   13.0196    6.9778    0.0000 C   0  0
   12.2906    7.3943    0.0000 C   0  0
   11.5615    6.9778    0.0000 C   0  0
   10.8325    6.9778    0.0000 C   0  0
   10.1034    7.3943    0.0000 C   0  0
    9.3743    6.9778    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9162    7.3943    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3943    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3943    0.0000 C   0  0
   21.6023   10.0735    0.0000 C   0  0
   20.8732    9.6559    0.0000 C   0  0
   20.1441   10.0735    0.0000 C   0  0
   19.4151    9.6559    0.0000 C   0  0
   18.6860   10.0735    0.0000 C   0  0
   17.9570    9.6559    0.0000 C   0  0
   17.2279   10.0735    0.0000 C   0  0
   16.4989    9.6559    0.0000 C   0  0
   15.7698   10.0735    0.0000 C   0  0
   15.0407    9.6559    0.0000 C   0  0
   14.3117   10.0735    0.0000 C   0  0
   13.5826   10.0735    0.0000 C   0  0
   12.8536    9.6559    0.0000 C   0  0
   12.1245   10.0735    0.0000 C   0  0
   11.3955    9.6559    0.0000 C   0  0
   10.6664   10.0735    0.0000 C   0  0
    9.9373    9.6559    0.0000 C   0  0
    9.2083   10.0735    0.0000 C   0  0
    8.4792    9.6559    0.0000 C   0  0
    7.7502   10.0735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012106

> <Synonyms>
LMGL03012106

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012106

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24786

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7398    7.3943    0.0000 C   0  0
   21.0163    6.9777    0.0000 C   0  0  1  0  0  0
   20.2930    7.3943    0.0000 C   0  0
   19.5694    6.9777    0.0000 O   0  0
   18.8461    7.3943    0.0000 C   0  0
   18.8461    8.2304    0.0000 O   0  0
   20.5982    6.2544    0.0000 O   0  0
   19.8748    5.8363    0.0000 C   0  0
   19.8748    5.0000    0.0000 O   0  0
   19.1515    6.2544    0.0000 C   0  0
   18.1228    6.9777    0.0000 C   0  0
   21.7398    8.2297    0.0000 O   0  0
   22.3305    8.8204    0.0000 C   0  0
   22.3305    9.6558    0.0000 C   0  0
   23.0540    8.4026    0.0000 O   0  0
   18.4226    5.8363    0.0000 C   0  0
   17.6935    6.2544    0.0000 C   0  0
   16.9645    5.8363    0.0000 C   0  0
   16.2354    5.8363    0.0000 C   0  0
   15.5064    6.2544    0.0000 C   0  0
   14.7773    5.8363    0.0000 C   0  0
   14.0483    5.8363    0.0000 C   0  0
   13.3192    6.2544    0.0000 C   0  0
   12.5902    5.8363    0.0000 C   0  0
   11.8611    5.8363    0.0000 C   0  0
   11.1321    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6740    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2159    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7578    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3938    7.3943    0.0000 C   0  0
   16.6648    6.9777    0.0000 C   0  0
   15.9357    7.3943    0.0000 C   0  0
   15.2067    7.3943    0.0000 C   0  0
   14.4776    6.9777    0.0000 C   0  0
   13.7486    7.3943    0.0000 C   0  0
   13.0195    7.3943    0.0000 C   0  0
   12.2905    6.9777    0.0000 C   0  0
   11.5614    7.3943    0.0000 C   0  0
   10.8324    7.3943    0.0000 C   0  0
   10.1033    6.9777    0.0000 C   0  0
    9.3743    7.3943    0.0000 C   0  0
    8.6452    7.3943    0.0000 C   0  0
    7.9162    6.9777    0.0000 C   0  0
    7.1871    7.3943    0.0000 C   0  0
    6.4581    6.9777    0.0000 C   0  0
    5.7290    7.3943    0.0000 C   0  0
    5.0000    6.9777    0.0000 C   0  0
   21.6020   10.0735    0.0000 C   0  0
   20.8730    9.6559    0.0000 C   0  0
   20.1439   10.0735    0.0000 C   0  0
   19.4149    9.6559    0.0000 C   0  0
   18.6858   10.0735    0.0000 C   0  0
   17.9568    9.6559    0.0000 C   0  0
   17.2278   10.0735    0.0000 C   0  0
   16.4987    9.6559    0.0000 C   0  0
   15.7697   10.0735    0.0000 C   0  0
   15.0406    9.6559    0.0000 C   0  0
   14.3116   10.0735    0.0000 C   0  0
   13.5825   10.0735    0.0000 C   0  0
   12.8535    9.6559    0.0000 C   0  0
   12.1244   10.0735    0.0000 C   0  0
   11.3954    9.6559    0.0000 C   0  0
   10.6663   10.0735    0.0000 C   0  0
    9.9373    9.6559    0.0000 C   0  0
    9.2082   10.0735    0.0000 C   0  0
    8.4792    9.6559    0.0000 C   0  0
    7.7501   10.0735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012107

> <Synonyms>
LMGL03012107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012107

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24787

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1688    7.3943    0.0000 C   0  0
   21.4452    6.9777    0.0000 C   0  0  1  0  0  0
   20.7220    7.3943    0.0000 C   0  0
   19.9984    6.9777    0.0000 O   0  0
   19.2752    7.3943    0.0000 C   0  0
   19.2752    8.2303    0.0000 O   0  0
   21.0272    6.2543    0.0000 O   0  0
   20.3038    5.8363    0.0000 C   0  0
   20.3038    5.0000    0.0000 O   0  0
   19.5805    6.2543    0.0000 C   0  0
   18.5518    6.9777    0.0000 C   0  0
   22.1688    8.2296    0.0000 O   0  0
   22.7594    8.8203    0.0000 C   0  0
   22.7594    9.6557    0.0000 C   0  0
   23.4829    8.4026    0.0000 O   0  0
   18.8516    5.8363    0.0000 C   0  0
   18.1226    6.2543    0.0000 C   0  0
   17.3935    5.8363    0.0000 C   0  0
   16.6645    6.2543    0.0000 C   0  0
   15.9355    5.8363    0.0000 C   0  0
   15.2065    6.2543    0.0000 C   0  0
   14.4774    5.8363    0.0000 C   0  0
   13.7484    6.2543    0.0000 C   0  0
   13.0194    6.2543    0.0000 C   0  0
   12.2903    5.8363    0.0000 C   0  0
   11.5613    6.2543    0.0000 C   0  0
   10.8323    6.2543    0.0000 C   0  0
   10.1032    5.8363    0.0000 C   0  0
    9.3742    6.2543    0.0000 C   0  0
    8.6452    6.2543    0.0000 C   0  0
    7.9161    5.8363    0.0000 C   0  0
    7.1871    6.2543    0.0000 C   0  0
    6.4581    5.8363    0.0000 C   0  0
    5.7290    6.2543    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8229    7.3943    0.0000 C   0  0
   17.0938    6.9777    0.0000 C   0  0
   16.3648    7.3943    0.0000 C   0  0
   15.6358    6.9777    0.0000 C   0  0
   14.9067    7.3943    0.0000 C   0  0
   14.1777    6.9777    0.0000 C   0  0
   13.4487    7.3943    0.0000 C   0  0
   12.7196    7.3943    0.0000 C   0  0
   11.9906    6.9777    0.0000 C   0  0
   11.2616    7.3943    0.0000 C   0  0
   10.5325    7.3943    0.0000 C   0  0
    9.8035    6.9777    0.0000 C   0  0
    9.0745    7.3943    0.0000 C   0  0
    8.3454    7.3943    0.0000 C   0  0
    7.6164    6.9777    0.0000 C   0  0
    6.8874    7.3943    0.0000 C   0  0
   22.0310   10.0734    0.0000 C   0  0
   21.3020    9.6558    0.0000 C   0  0
   20.5729   10.0734    0.0000 C   0  0
   19.8439    9.6558    0.0000 C   0  0
   19.1149   10.0734    0.0000 C   0  0
   18.3858    9.6558    0.0000 C   0  0
   17.6568   10.0734    0.0000 C   0  0
   16.9278    9.6558    0.0000 C   0  0
   16.1987    9.6558    0.0000 C   0  0
   15.4697   10.0734    0.0000 C   0  0
   14.7407    9.6558    0.0000 C   0  0
   14.0116    9.6558    0.0000 C   0  0
   13.2826   10.0734    0.0000 C   0  0
   12.5536    9.6558    0.0000 C   0  0
   11.8246    9.6558    0.0000 C   0  0
   11.0955   10.0734    0.0000 C   0  0
   10.3665    9.6558    0.0000 C   0  0
    9.6375   10.0734    0.0000 C   0  0
    8.9084    9.6558    0.0000 C   0  0
    8.1794   10.0734    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012108

> <Synonyms>
LMGL03012108

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012108

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24788

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0058    7.3715    0.0000 C   0  0
   21.2891    6.9589    0.0000 C   0  0  1  0  0  0
   20.5727    7.3715    0.0000 C   0  0
   19.8561    6.9589    0.0000 O   0  0
   19.1397    7.3715    0.0000 C   0  0
   19.1397    8.1997    0.0000 O   0  0
   20.8750    6.2424    0.0000 O   0  0
   20.1585    5.8283    0.0000 C   0  0
   20.1585    5.0000    0.0000 O   0  0
   19.4421    6.2424    0.0000 C   0  0
   18.4232    6.9589    0.0000 C   0  0
   22.0058    8.1990    0.0000 O   0  0
   22.5908    8.7841    0.0000 C   0  0
   22.5908    9.6115    0.0000 C   0  0
   23.3074    8.3703    0.0000 O   0  0
   18.7201    5.8283    0.0000 C   0  0
   17.9980    6.2424    0.0000 C   0  0
   17.2759    5.8283    0.0000 C   0  0
   16.5538    6.2424    0.0000 C   0  0
   15.8317    5.8283    0.0000 C   0  0
   15.1096    6.2424    0.0000 C   0  0
   14.3875    5.8283    0.0000 C   0  0
   13.6653    6.2424    0.0000 C   0  0
   12.9432    5.8283    0.0000 C   0  0
   12.2211    6.2424    0.0000 C   0  0
   11.4990    5.8283    0.0000 C   0  0
   10.7769    5.8283    0.0000 C   0  0
   10.0548    6.2424    0.0000 C   0  0
    9.3327    5.8283    0.0000 C   0  0
    8.6106    6.2424    0.0000 C   0  0
    7.8884    5.8283    0.0000 C   0  0
    7.1663    6.2424    0.0000 C   0  0
    6.4442    5.8283    0.0000 C   0  0
    5.7221    6.2424    0.0000 C   0  0
    5.0000    5.8283    0.0000 C   0  0
   17.7011    7.3715    0.0000 C   0  0
   16.9790    6.9589    0.0000 C   0  0
   16.2569    7.3715    0.0000 C   0  0
   15.5348    6.9589    0.0000 C   0  0
   14.8127    7.3715    0.0000 C   0  0
   14.0906    6.9589    0.0000 C   0  0
   13.3685    7.3715    0.0000 C   0  0
   12.6464    6.9589    0.0000 C   0  0
   11.9243    7.3715    0.0000 C   0  0
   11.2021    6.9589    0.0000 C   0  0
   10.4800    7.3715    0.0000 C   0  0
    9.7579    6.9589    0.0000 C   0  0
    9.0358    7.3715    0.0000 C   0  0
    8.3137    6.9589    0.0000 C   0  0
    7.5916    7.3715    0.0000 C   0  0
    6.8695    6.9589    0.0000 C   0  0
    6.1474    7.3715    0.0000 C   0  0
   21.8693   10.0252    0.0000 C   0  0
   21.1472    9.6116    0.0000 C   0  0
   20.4251   10.0252    0.0000 C   0  0
   19.7030    9.6116    0.0000 C   0  0
   18.9809   10.0252    0.0000 C   0  0
   18.2588    9.6116    0.0000 C   0  0
   17.5367   10.0252    0.0000 C   0  0
   16.8146    9.6116    0.0000 C   0  0
   16.0924    9.6116    0.0000 C   0  0
   15.3703   10.0252    0.0000 C   0  0
   14.6482    9.6116    0.0000 C   0  0
   13.9261    9.6116    0.0000 C   0  0
   13.2040   10.0252    0.0000 C   0  0
   12.4819    9.6116    0.0000 C   0  0
   11.7598    9.6116    0.0000 C   0  0
   11.0377   10.0252    0.0000 C   0  0
   10.3155    9.6116    0.0000 C   0  0
    9.5934   10.0252    0.0000 C   0  0
    8.8713    9.6116    0.0000 C   0  0
    8.1492   10.0252    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012109

> <Synonyms>
LMGL03012109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012109

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24789

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9729    7.3669    0.0000 C   0  0
   21.2576    6.9551    0.0000 C   0  0  1  0  0  0
   20.5426    7.3669    0.0000 C   0  0
   19.8272    6.9551    0.0000 O   0  0
   19.1122    7.3669    0.0000 C   0  0
   19.1122    8.1935    0.0000 O   0  0
   20.8443    6.2400    0.0000 O   0  0
   20.1291    5.8267    0.0000 C   0  0
   20.1291    5.0000    0.0000 O   0  0
   19.4141    6.2400    0.0000 C   0  0
   18.3971    6.9551    0.0000 C   0  0
   21.9729    8.1928    0.0000 O   0  0
   22.5567    8.7767    0.0000 C   0  0
   22.5567    9.6025    0.0000 C   0  0
   23.2719    8.3637    0.0000 O   0  0
   18.6935    5.8267    0.0000 C   0  0
   17.9728    6.2400    0.0000 C   0  0
   17.2521    5.8267    0.0000 C   0  0
   16.5314    6.2400    0.0000 C   0  0
   15.8107    5.8267    0.0000 C   0  0
   15.0900    6.2400    0.0000 C   0  0
   14.3693    5.8267    0.0000 C   0  0
   13.6485    6.2400    0.0000 C   0  0
   12.9278    5.8267    0.0000 C   0  0
   12.2071    6.2400    0.0000 C   0  0
   11.4864    5.8267    0.0000 C   0  0
   10.7657    6.2400    0.0000 C   0  0
   10.0450    5.8267    0.0000 C   0  0
    9.3243    6.2400    0.0000 C   0  0
    8.6036    5.8267    0.0000 C   0  0
    7.8828    6.2400    0.0000 C   0  0
    7.1621    5.8267    0.0000 C   0  0
    6.4414    6.2400    0.0000 C   0  0
    5.7207    5.8267    0.0000 C   0  0
    5.0000    6.2400    0.0000 C   0  0
   17.6765    7.3669    0.0000 C   0  0
   16.9558    6.9551    0.0000 C   0  0
   16.2351    7.3669    0.0000 C   0  0
   15.5144    6.9551    0.0000 C   0  0
   14.7937    7.3669    0.0000 C   0  0
   14.0730    6.9551    0.0000 C   0  0
   13.3523    7.3669    0.0000 C   0  0
   12.6315    6.9551    0.0000 C   0  0
   11.9108    7.3669    0.0000 C   0  0
   11.1901    6.9551    0.0000 C   0  0
   10.4694    7.3669    0.0000 C   0  0
    9.7487    6.9551    0.0000 C   0  0
    9.0280    7.3669    0.0000 C   0  0
    8.3073    6.9551    0.0000 C   0  0
    7.5866    7.3669    0.0000 C   0  0
    6.8658    6.9551    0.0000 C   0  0
    6.1451    7.3669    0.0000 C   0  0
    5.4244    6.9551    0.0000 C   0  0
   21.8366   10.0155    0.0000 C   0  0
   21.1159    9.6026    0.0000 C   0  0
   20.3952   10.0155    0.0000 C   0  0
   19.6745    9.6026    0.0000 C   0  0
   18.9538   10.0155    0.0000 C   0  0
   18.2331    9.6026    0.0000 C   0  0
   17.5124   10.0155    0.0000 C   0  0
   16.7916    9.6026    0.0000 C   0  0
   16.0709    9.6026    0.0000 C   0  0
   15.3502   10.0155    0.0000 C   0  0
   14.6295    9.6026    0.0000 C   0  0
   13.9088    9.6026    0.0000 C   0  0
   13.1881   10.0155    0.0000 C   0  0
   12.4674    9.6026    0.0000 C   0  0
   11.7467    9.6026    0.0000 C   0  0
   11.0260   10.0155    0.0000 C   0  0
   10.3052    9.6026    0.0000 C   0  0
    9.5845   10.0155    0.0000 C   0  0
    8.8638    9.6026    0.0000 C   0  0
    8.1431   10.0155    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012110

> <Synonyms>
LMGL03012110

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012110

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24790

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5806    7.3715    0.0000 C   0  0
   20.8639    6.9589    0.0000 C   0  0  1  0  0  0
   20.1475    7.3715    0.0000 C   0  0
   19.4308    6.9589    0.0000 O   0  0
   18.7144    7.3715    0.0000 C   0  0
   18.7144    8.1997    0.0000 O   0  0
   20.4498    6.2424    0.0000 O   0  0
   19.7333    5.8283    0.0000 C   0  0
   19.7333    5.0000    0.0000 O   0  0
   19.0169    6.2424    0.0000 C   0  0
   17.9979    6.9589    0.0000 C   0  0
   21.5806    8.1990    0.0000 O   0  0
   22.1656    8.7841    0.0000 C   0  0
   22.1656    9.6115    0.0000 C   0  0
   22.8822    8.3703    0.0000 O   0  0
   18.2949    5.8283    0.0000 C   0  0
   17.5728    6.2424    0.0000 C   0  0
   16.8507    5.8283    0.0000 C   0  0
   16.1285    6.2424    0.0000 C   0  0
   15.4064    5.8283    0.0000 C   0  0
   14.6843    6.2424    0.0000 C   0  0
   13.9622    5.8283    0.0000 C   0  0
   13.2401    6.2424    0.0000 C   0  0
   12.5180    5.8283    0.0000 C   0  0
   11.7959    6.2424    0.0000 C   0  0
   11.0738    5.8283    0.0000 C   0  0
   10.3517    6.2424    0.0000 C   0  0
    9.6295    5.8283    0.0000 C   0  0
    8.9074    6.2424    0.0000 C   0  0
    8.1853    5.8283    0.0000 C   0  0
    7.4632    6.2424    0.0000 C   0  0
    6.7411    5.8283    0.0000 C   0  0
    6.0190    6.2424    0.0000 C   0  0
    5.2969    5.8283    0.0000 C   0  0
   17.2759    7.3715    0.0000 C   0  0
   16.5538    6.9589    0.0000 C   0  0
   15.8317    7.3715    0.0000 C   0  0
   15.1096    6.9589    0.0000 C   0  0
   14.3875    7.3715    0.0000 C   0  0
   13.6653    6.9589    0.0000 C   0  0
   12.9432    7.3715    0.0000 C   0  0
   12.2211    6.9589    0.0000 C   0  0
   11.4990    7.3715    0.0000 C   0  0
   10.7769    7.3715    0.0000 C   0  0
   10.0548    6.9589    0.0000 C   0  0
    9.3327    7.3715    0.0000 C   0  0
    8.6106    6.9589    0.0000 C   0  0
    7.8884    7.3715    0.0000 C   0  0
    7.1663    6.9589    0.0000 C   0  0
    6.4442    7.3715    0.0000 C   0  0
    5.7221    6.9589    0.0000 C   0  0
    5.0000    7.3715    0.0000 C   0  0
   21.4441   10.0252    0.0000 C   0  0
   20.7220    9.6116    0.0000 C   0  0
   19.9999   10.0252    0.0000 C   0  0
   19.2778    9.6116    0.0000 C   0  0
   18.5556   10.0252    0.0000 C   0  0
   17.8335    9.6116    0.0000 C   0  0
   17.1114   10.0252    0.0000 C   0  0
   16.3893    9.6116    0.0000 C   0  0
   15.6672    9.6116    0.0000 C   0  0
   14.9451   10.0252    0.0000 C   0  0
   14.2230    9.6116    0.0000 C   0  0
   13.5009    9.6116    0.0000 C   0  0
   12.7788   10.0252    0.0000 C   0  0
   12.0566    9.6116    0.0000 C   0  0
   11.3345    9.6116    0.0000 C   0  0
   10.6124   10.0252    0.0000 C   0  0
    9.8903    9.6116    0.0000 C   0  0
    9.1682   10.0252    0.0000 C   0  0
    8.4461    9.6116    0.0000 C   0  0
    7.7240   10.0252    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012111

> <Synonyms>
LMGL03012111

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012111

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24791

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7720    7.3989    0.0000 C   0  0
   21.0471    6.9815    0.0000 C   0  0  1  0  0  0
   20.3224    7.3989    0.0000 C   0  0
   19.5974    6.9815    0.0000 O   0  0
   18.8728    7.3989    0.0000 C   0  0
   18.8728    8.2366    0.0000 O   0  0
   20.6282    6.2568    0.0000 O   0  0
   19.9034    5.8379    0.0000 C   0  0
   19.9034    5.0000    0.0000 O   0  0
   19.1787    6.2568    0.0000 C   0  0
   18.1480    6.9815    0.0000 C   0  0
   21.7720    8.2359    0.0000 O   0  0
   22.3638    8.8278    0.0000 C   0  0
   22.3638    9.6647    0.0000 C   0  0
   23.0887    8.4092    0.0000 O   0  0
   18.4484    5.8379    0.0000 C   0  0
   17.7179    6.2568    0.0000 C   0  0
   16.9875    5.8379    0.0000 C   0  0
   16.2570    5.8379    0.0000 C   0  0
   15.5266    6.2568    0.0000 C   0  0
   14.7961    5.8379    0.0000 C   0  0
   14.0657    5.8379    0.0000 C   0  0
   13.3352    6.2568    0.0000 C   0  0
   12.6048    5.8379    0.0000 C   0  0
   11.8743    5.8379    0.0000 C   0  0
   11.1439    6.2568    0.0000 C   0  0
   10.4134    5.8379    0.0000 C   0  0
    9.6830    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4176    7.3989    0.0000 C   0  0
   16.6872    6.9815    0.0000 C   0  0
   15.9567    7.3989    0.0000 C   0  0
   15.2263    6.9815    0.0000 C   0  0
   14.4958    7.3989    0.0000 C   0  0
   13.7654    6.9815    0.0000 C   0  0
   13.0349    7.3989    0.0000 C   0  0
   12.3045    6.9815    0.0000 C   0  0
   11.5740    7.3989    0.0000 C   0  0
   10.8436    7.3989    0.0000 C   0  0
   10.1131    6.9815    0.0000 C   0  0
    9.3827    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9218    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    6.9815    0.0000 C   0  0
    5.7304    7.3989    0.0000 C   0  0
    5.0000    6.9815    0.0000 C   0  0
   21.6340   10.0832    0.0000 C   0  0
   20.9035    9.6648    0.0000 C   0  0
   20.1731   10.0832    0.0000 C   0  0
   19.4426    9.6648    0.0000 C   0  0
   18.7122   10.0832    0.0000 C   0  0
   17.9817    9.6648    0.0000 C   0  0
   17.2513   10.0832    0.0000 C   0  0
   16.5208    9.6648    0.0000 C   0  0
   15.7904    9.6648    0.0000 C   0  0
   15.0599   10.0832    0.0000 C   0  0
   14.3295    9.6648    0.0000 C   0  0
   13.5990    9.6648    0.0000 C   0  0
   12.8686   10.0832    0.0000 C   0  0
   12.1381    9.6648    0.0000 C   0  0
   11.4077    9.6648    0.0000 C   0  0
   10.6772   10.0832    0.0000 C   0  0
    9.9468    9.6648    0.0000 C   0  0
    9.2163   10.0832    0.0000 C   0  0
    8.4859    9.6648    0.0000 C   0  0
    7.7554   10.0832    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012112

> <Synonyms>
LMGL03012112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012112

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24792

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7718    7.3989    0.0000 C   0  0
   21.0469    6.9815    0.0000 C   0  0  1  0  0  0
   20.3222    7.3989    0.0000 C   0  0
   19.5972    6.9815    0.0000 O   0  0
   18.8726    7.3989    0.0000 C   0  0
   18.8726    8.2366    0.0000 O   0  0
   20.6280    6.2568    0.0000 O   0  0
   19.9032    5.8379    0.0000 C   0  0
   19.9032    5.0000    0.0000 O   0  0
   19.1785    6.2568    0.0000 C   0  0
   18.1478    6.9815    0.0000 C   0  0
   21.7718    8.2358    0.0000 O   0  0
   22.3636    8.8277    0.0000 C   0  0
   22.3636    9.6647    0.0000 C   0  0
   23.0884    8.4091    0.0000 O   0  0
   18.4482    5.8379    0.0000 C   0  0
   17.7178    6.2568    0.0000 C   0  0
   16.9873    5.8379    0.0000 C   0  0
   16.2569    5.8379    0.0000 C   0  0
   15.5264    6.2568    0.0000 C   0  0
   14.7960    5.8379    0.0000 C   0  0
   14.0656    5.8379    0.0000 C   0  0
   13.3351    6.2568    0.0000 C   0  0
   12.6047    5.8379    0.0000 C   0  0
   11.8743    5.8379    0.0000 C   0  0
   11.1438    6.2568    0.0000 C   0  0
   10.4134    5.8379    0.0000 C   0  0
    9.6829    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4916    6.2568    0.0000 C   0  0
    6.7612    5.8379    0.0000 C   0  0
    6.0307    6.2568    0.0000 C   0  0
   17.4175    7.3989    0.0000 C   0  0
   16.6870    6.9815    0.0000 C   0  0
   15.9566    7.3989    0.0000 C   0  0
   15.2262    6.9815    0.0000 C   0  0
   14.4957    7.3989    0.0000 C   0  0
   13.7653    6.9815    0.0000 C   0  0
   13.0348    6.9815    0.0000 C   0  0
   12.3044    7.3989    0.0000 C   0  0
   11.5740    6.9815    0.0000 C   0  0
   10.8435    6.9815    0.0000 C   0  0
   10.1131    7.3989    0.0000 C   0  0
    9.3826    6.9815    0.0000 C   0  0
    8.6522    6.9815    0.0000 C   0  0
    7.9218    7.3989    0.0000 C   0  0
    7.1913    6.9815    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7304    6.9815    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6337   10.0832    0.0000 C   0  0
   20.9033    9.6648    0.0000 C   0  0
   20.1729   10.0832    0.0000 C   0  0
   19.4424    9.6648    0.0000 C   0  0
   18.7120   10.0832    0.0000 C   0  0
   17.9815    9.6648    0.0000 C   0  0
   17.2511   10.0832    0.0000 C   0  0
   16.5207    9.6648    0.0000 C   0  0
   15.7902    9.6648    0.0000 C   0  0
   15.0598   10.0832    0.0000 C   0  0
   14.3293    9.6648    0.0000 C   0  0
   13.5989    9.6648    0.0000 C   0  0
   12.8685   10.0832    0.0000 C   0  0
   12.1380    9.6648    0.0000 C   0  0
   11.4076    9.6648    0.0000 C   0  0
   10.6771   10.0832    0.0000 C   0  0
    9.9467    9.6648    0.0000 C   0  0
    9.2163   10.0832    0.0000 C   0  0
    8.4858    9.6648    0.0000 C   0  0
    7.7554   10.0832    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012113

> <Synonyms>
LMGL03012113

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012113

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24793

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0397    7.3763    0.0000 C   0  0
   21.3216    6.9628    0.0000 C   0  0  1  0  0  0
   20.6038    7.3763    0.0000 C   0  0
   19.8857    6.9628    0.0000 O   0  0
   19.1678    7.3763    0.0000 C   0  0
   19.1678    8.2060    0.0000 O   0  0
   20.9067    6.2449    0.0000 O   0  0
   20.1887    5.8300    0.0000 C   0  0
   20.1887    5.0000    0.0000 O   0  0
   19.4709    6.2449    0.0000 C   0  0
   18.4499    6.9628    0.0000 C   0  0
   22.0397    8.2053    0.0000 O   0  0
   22.6259    8.7916    0.0000 C   0  0
   22.6259    9.6207    0.0000 C   0  0
   23.3439    8.3770    0.0000 O   0  0
   18.7475    5.8300    0.0000 C   0  0
   18.0239    6.2449    0.0000 C   0  0
   17.3004    5.8300    0.0000 C   0  0
   16.5768    6.2449    0.0000 C   0  0
   15.8533    5.8300    0.0000 C   0  0
   15.1297    6.2449    0.0000 C   0  0
   14.4062    5.8300    0.0000 C   0  0
   13.6826    6.2449    0.0000 C   0  0
   12.9591    5.8300    0.0000 C   0  0
   12.2355    6.2449    0.0000 C   0  0
   11.5120    5.8300    0.0000 C   0  0
   10.7884    5.8300    0.0000 C   0  0
   10.0649    6.2449    0.0000 C   0  0
    9.3413    5.8300    0.0000 C   0  0
    8.6178    5.8300    0.0000 C   0  0
    7.8942    6.2449    0.0000 C   0  0
    7.1707    5.8300    0.0000 C   0  0
    6.4471    6.2449    0.0000 C   0  0
    5.7236    5.8300    0.0000 C   0  0
    5.0000    6.2449    0.0000 C   0  0
   17.7265    7.3763    0.0000 C   0  0
   17.0029    6.9628    0.0000 C   0  0
   16.2794    7.3763    0.0000 C   0  0
   15.5558    6.9628    0.0000 C   0  0
   14.8323    7.3763    0.0000 C   0  0
   14.1087    6.9628    0.0000 C   0  0
   13.3852    7.3763    0.0000 C   0  0
   12.6616    7.3763    0.0000 C   0  0
   11.9381    6.9628    0.0000 C   0  0
   11.2145    7.3763    0.0000 C   0  0
   10.4909    6.9628    0.0000 C   0  0
    9.7674    7.3763    0.0000 C   0  0
    9.0438    6.9628    0.0000 C   0  0
    8.3203    7.3763    0.0000 C   0  0
    7.5967    6.9628    0.0000 C   0  0
    6.8732    7.3763    0.0000 C   0  0
   21.9030   10.0352    0.0000 C   0  0
   21.1794    9.6208    0.0000 C   0  0
   20.4559   10.0352    0.0000 C   0  0
   19.7323    9.6208    0.0000 C   0  0
   19.0088   10.0352    0.0000 C   0  0
   18.2852    9.6208    0.0000 C   0  0
   17.5616   10.0352    0.0000 C   0  0
   16.8381    9.6208    0.0000 C   0  0
   16.1145   10.0352    0.0000 C   0  0
   15.3910    9.6208    0.0000 C   0  0
   14.6674   10.0352    0.0000 C   0  0
   13.9439   10.0352    0.0000 C   0  0
   13.2203    9.6208    0.0000 C   0  0
   12.4968   10.0352    0.0000 C   0  0
   11.7732   10.0352    0.0000 C   0  0
   11.0497    9.6208    0.0000 C   0  0
   10.3261   10.0352    0.0000 C   0  0
    9.6026    9.6208    0.0000 C   0  0
    8.8790   10.0352    0.0000 C   0  0
    8.1555    9.6208    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012114

> <Synonyms>
LMGL03012114

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012114

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24794

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1041    7.3852    0.0000 C   0  0
   21.3832    6.9702    0.0000 C   0  0  1  0  0  0
   20.6627    7.3852    0.0000 C   0  0
   19.9419    6.9702    0.0000 O   0  0
   19.2213    7.3852    0.0000 C   0  0
   19.2213    8.2181    0.0000 O   0  0
   20.9667    6.2496    0.0000 O   0  0
   20.2461    5.8331    0.0000 C   0  0
   20.2461    5.0000    0.0000 O   0  0
   19.5256    6.2496    0.0000 C   0  0
   18.5007    6.9702    0.0000 C   0  0
   22.1041    8.2174    0.0000 O   0  0
   22.6925    8.8059    0.0000 C   0  0
   22.6925    9.6381    0.0000 C   0  0
   23.4132    8.3897    0.0000 O   0  0
   18.7994    5.8331    0.0000 C   0  0
   18.0731    6.2496    0.0000 C   0  0
   17.3468    5.8331    0.0000 C   0  0
   16.6205    6.2496    0.0000 C   0  0
   15.8942    5.8331    0.0000 C   0  0
   15.1680    6.2496    0.0000 C   0  0
   14.4417    5.8331    0.0000 C   0  0
   13.7154    6.2496    0.0000 C   0  0
   12.9891    6.2496    0.0000 C   0  0
   12.2628    5.8331    0.0000 C   0  0
   11.5365    6.2496    0.0000 C   0  0
   10.8103    6.2496    0.0000 C   0  0
   10.0840    5.8331    0.0000 C   0  0
    9.3577    6.2496    0.0000 C   0  0
    8.6314    6.2496    0.0000 C   0  0
    7.9051    5.8331    0.0000 C   0  0
    7.1788    6.2496    0.0000 C   0  0
    6.4526    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7745    7.3852    0.0000 C   0  0
   17.0482    6.9702    0.0000 C   0  0
   16.3219    7.3852    0.0000 C   0  0
   15.5957    6.9702    0.0000 C   0  0
   14.8694    7.3852    0.0000 C   0  0
   14.1431    6.9702    0.0000 C   0  0
   13.4168    7.3852    0.0000 C   0  0
   12.6905    7.3852    0.0000 C   0  0
   11.9642    6.9702    0.0000 C   0  0
   11.2380    7.3852    0.0000 C   0  0
   10.5117    7.3852    0.0000 C   0  0
    9.7854    6.9702    0.0000 C   0  0
    9.0591    7.3852    0.0000 C   0  0
    8.3328    6.9702    0.0000 C   0  0
    7.6065    7.3852    0.0000 C   0  0
    6.8803    6.9702    0.0000 C   0  0
   21.9668   10.0542    0.0000 C   0  0
   21.2405    9.6382    0.0000 C   0  0
   20.5142   10.0542    0.0000 C   0  0
   19.7879    9.6382    0.0000 C   0  0
   19.0616   10.0542    0.0000 C   0  0
   18.3354    9.6382    0.0000 C   0  0
   17.6091   10.0542    0.0000 C   0  0
   16.8828    9.6382    0.0000 C   0  0
   16.1565   10.0542    0.0000 C   0  0
   15.4302    9.6382    0.0000 C   0  0
   14.7039   10.0542    0.0000 C   0  0
   13.9777   10.0542    0.0000 C   0  0
   13.2514    9.6382    0.0000 C   0  0
   12.5251   10.0542    0.0000 C   0  0
   11.7988   10.0542    0.0000 C   0  0
   11.0725    9.6382    0.0000 C   0  0
   10.3462   10.0542    0.0000 C   0  0
    9.6200    9.6382    0.0000 C   0  0
    8.8937   10.0542    0.0000 C   0  0
    8.1674    9.6382    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012115

> <Synonyms>
LMGL03012115

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012115

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24795

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0715    7.3807    0.0000 C   0  0
   21.3520    6.9665    0.0000 C   0  0  1  0  0  0
   20.6329    7.3807    0.0000 C   0  0
   19.9134    6.9665    0.0000 O   0  0
   19.1943    7.3807    0.0000 C   0  0
   19.1943    8.2120    0.0000 O   0  0
   20.9363    6.2472    0.0000 O   0  0
   20.2171    5.8315    0.0000 C   0  0
   20.2171    5.0000    0.0000 O   0  0
   19.4979    6.2472    0.0000 C   0  0
   18.4750    6.9665    0.0000 C   0  0
   22.0715    8.2113    0.0000 O   0  0
   22.6588    8.7987    0.0000 C   0  0
   22.6588    9.6293    0.0000 C   0  0
   23.3781    8.3833    0.0000 O   0  0
   18.7731    5.8315    0.0000 C   0  0
   18.0482    6.2472    0.0000 C   0  0
   17.3233    5.8315    0.0000 C   0  0
   16.5984    6.2472    0.0000 C   0  0
   15.8735    5.8315    0.0000 C   0  0
   15.1486    6.2472    0.0000 C   0  0
   14.4237    5.8315    0.0000 C   0  0
   13.6988    6.2472    0.0000 C   0  0
   12.9739    5.8315    0.0000 C   0  0
   12.2490    6.2472    0.0000 C   0  0
   11.5241    5.8315    0.0000 C   0  0
   10.7992    5.8315    0.0000 C   0  0
   10.0743    6.2472    0.0000 C   0  0
    9.3494    5.8315    0.0000 C   0  0
    8.6245    6.2472    0.0000 C   0  0
    7.8996    5.8315    0.0000 C   0  0
    7.1747    6.2472    0.0000 C   0  0
    6.4498    5.8315    0.0000 C   0  0
    5.7249    6.2472    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.7502    7.3807    0.0000 C   0  0
   17.0253    6.9665    0.0000 C   0  0
   16.3004    7.3807    0.0000 C   0  0
   15.5755    6.9665    0.0000 C   0  0
   14.8506    7.3807    0.0000 C   0  0
   14.1257    6.9665    0.0000 C   0  0
   13.4008    7.3807    0.0000 C   0  0
   12.6759    7.3807    0.0000 C   0  0
   11.9510    6.9665    0.0000 C   0  0
   11.2261    7.3807    0.0000 C   0  0
   10.5012    7.3807    0.0000 C   0  0
    9.7763    6.9665    0.0000 C   0  0
    9.0514    7.3807    0.0000 C   0  0
    8.3265    7.3807    0.0000 C   0  0
    7.6016    6.9665    0.0000 C   0  0
    6.8767    7.3807    0.0000 C   0  0
   21.9345   10.0446    0.0000 C   0  0
   21.2096    9.6294    0.0000 C   0  0
   20.4847   10.0446    0.0000 C   0  0
   19.7598    9.6294    0.0000 C   0  0
   19.0349   10.0446    0.0000 C   0  0
   18.3100    9.6294    0.0000 C   0  0
   17.5851   10.0446    0.0000 C   0  0
   16.8602    9.6294    0.0000 C   0  0
   16.1353   10.0446    0.0000 C   0  0
   15.4104    9.6294    0.0000 C   0  0
   14.6855   10.0446    0.0000 C   0  0
   13.9606   10.0446    0.0000 C   0  0
   13.2357    9.6294    0.0000 C   0  0
   12.5108   10.0446    0.0000 C   0  0
   11.7859   10.0446    0.0000 C   0  0
   11.0610    9.6294    0.0000 C   0  0
   10.3361   10.0446    0.0000 C   0  0
    9.6112    9.6294    0.0000 C   0  0
    8.8863   10.0446    0.0000 C   0  0
    8.1614    9.6294    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012116

> <Synonyms>
LMGL03012116

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012116

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
24796

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.9430    7.3628    0.0000 C   0  0
   21.2289    6.9517    0.0000 C   0  0  1  0  0  0
   20.5152    7.3628    0.0000 C   0  0
   19.8011    6.9517    0.0000 O   0  0
   19.0874    7.3628    0.0000 C   0  0
   19.0874    8.1878    0.0000 O   0  0
   20.8164    6.2378    0.0000 O   0  0
   20.1025    5.8253    0.0000 C   0  0
   20.1025    5.0000    0.0000 O   0  0
   19.3888    6.2378    0.0000 C   0  0
   18.3735    6.9517    0.0000 C   0  0
   21.9430    8.1871    0.0000 O   0  0
   22.5258    8.7701    0.0000 C   0  0
   22.5258    9.5944    0.0000 C   0  0
   23.2398    8.3578    0.0000 O   0  0
   18.6694    5.8253    0.0000 C   0  0
   17.9500    6.2378    0.0000 C   0  0
   17.2305    5.8253    0.0000 C   0  0
   16.5111    6.2378    0.0000 C   0  0
   15.7916    5.8253    0.0000 C   0  0
   15.0722    6.2378    0.0000 C   0  0
   14.3528    5.8253    0.0000 C   0  0
   13.6333    6.2378    0.0000 C   0  0
   12.9139    5.8253    0.0000 C   0  0
   12.1944    6.2378    0.0000 C   0  0
   11.4750    5.8253    0.0000 C   0  0
   10.7555    6.2378    0.0000 C   0  0
   10.0361    5.8253    0.0000 C   0  0
    9.3167    6.2378    0.0000 C   0  0
    8.5972    5.8253    0.0000 C   0  0
    7.8778    6.2378    0.0000 C   0  0
    7.1583    5.8253    0.0000 C   0  0
    6.4389    6.2378    0.0000 C   0  0
    5.7194    5.8253    0.0000 C   0  0
    5.0000    6.2378    0.0000 C   0  0
   17.6542    7.3628    0.0000 C   0  0
   16.9348    6.9517    0.0000 C   0  0
   16.2153    7.3628    0.0000 C   0  0
   15.4959    6.9517    0.0000 C   0  0
   14.7764    7.3628    0.0000 C   0  0
   14.0570    6.9517    0.0000 C   0  0
   13.3375    7.3628    0.0000 C   0  0
   12.6181    6.9517    0.0000 C   0  0
   11.8987    7.3628    0.0000 C   0  0
   11.1792    6.9517    0.0000 C   0  0
   10.4598    7.3628    0.0000 C   0  0
    9.7403    6.9517    0.0000 C   0  0
    9.0209    7.3628    0.0000 C   0  0
    8.3014    6.9517    0.0000 C   0  0
    7.5820    7.3628    0.0000 C   0  0
    6.8626    6.9517    0.0000 C   0  0
    6.1431    7.3628    0.0000 C   0  0
   21.8070   10.0066    0.0000 C   0  0
   21.0875    9.5945    0.0000 C   0  0
   20.3681   10.0066    0.0000 C   0  0
   19.6487    9.5945    0.0000 C   0  0
   18.9292   10.0066    0.0000 C   0  0
   18.2098    9.5945    0.0000 C   0  0
   17.4903   10.0066    0.0000 C   0  0
   16.7709    9.5945    0.0000 C   0  0
   16.0514   10.0066    0.0000 C   0  0
   15.3320    9.5945    0.0000 C   0  0
   14.6126   10.0066    0.0000 C   0  0
   13.8931   10.0066    0.0000 C   0  0
   13.1737    9.5945    0.0000 C   0  0
   12.4542   10.0066    0.0000 C   0  0
   11.7348   10.0066    0.0000 C   0  0
   11.0153    9.5945    0.0000 C   0  0
   10.2959   10.0066    0.0000 C   0  0
    9.5765    9.5945    0.0000 C   0  0
    8.8570   10.0066    0.0000 C   0  0
    8.1376    9.5945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012117

> <Synonyms>
LMGL03012117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012117

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24797

> <Molecular_Formula>
C66H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.93979

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5195    7.3628    0.0000 C   0  0
   20.8055    6.9517    0.0000 C   0  0  1  0  0  0
   20.0917    7.3628    0.0000 C   0  0
   19.3776    6.9517    0.0000 O   0  0
   18.6639    7.3628    0.0000 C   0  0
   18.6639    8.1879    0.0000 O   0  0
   20.3929    6.2379    0.0000 O   0  0
   19.6790    5.8253    0.0000 C   0  0
   19.6790    5.0000    0.0000 O   0  0
   18.9653    6.2379    0.0000 C   0  0
   17.9500    6.9517    0.0000 C   0  0
   21.5195    8.1872    0.0000 O   0  0
   22.1024    8.7701    0.0000 C   0  0
   22.1024    9.5945    0.0000 C   0  0
   22.8163    8.3578    0.0000 O   0  0
   18.2459    5.8253    0.0000 C   0  0
   17.5265    6.2379    0.0000 C   0  0
   16.8070    5.8253    0.0000 C   0  0
   16.0876    6.2379    0.0000 C   0  0
   15.3681    5.8253    0.0000 C   0  0
   14.6486    6.2379    0.0000 C   0  0
   13.9292    5.8253    0.0000 C   0  0
   13.2097    6.2379    0.0000 C   0  0
   12.4903    5.8253    0.0000 C   0  0
   11.7708    6.2379    0.0000 C   0  0
   11.0514    5.8253    0.0000 C   0  0
   10.3319    6.2379    0.0000 C   0  0
    9.6125    5.8253    0.0000 C   0  0
    8.8930    6.2379    0.0000 C   0  0
    8.1736    5.8253    0.0000 C   0  0
    7.4541    6.2379    0.0000 C   0  0
    6.7347    5.8253    0.0000 C   0  0
    6.0152    6.2379    0.0000 C   0  0
    5.2958    5.8253    0.0000 C   0  0
   17.2307    7.3628    0.0000 C   0  0
   16.5112    6.9517    0.0000 C   0  0
   15.7918    7.3628    0.0000 C   0  0
   15.0723    6.9517    0.0000 C   0  0
   14.3529    7.3628    0.0000 C   0  0
   13.6334    6.9517    0.0000 C   0  0
   12.9140    7.3628    0.0000 C   0  0
   12.1945    6.9517    0.0000 C   0  0
   11.4751    7.3628    0.0000 C   0  0
   10.7556    6.9517    0.0000 C   0  0
   10.0362    7.3628    0.0000 C   0  0
    9.3167    6.9517    0.0000 C   0  0
    8.5973    7.3628    0.0000 C   0  0
    7.8778    6.9517    0.0000 C   0  0
    7.1584    7.3628    0.0000 C   0  0
    6.4389    6.9517    0.0000 C   0  0
    5.7195    7.3628    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
   21.3835   10.0067    0.0000 C   0  0
   20.6641    9.5946    0.0000 C   0  0
   19.9446   10.0067    0.0000 C   0  0
   19.2252    9.5946    0.0000 C   0  0
   18.5057   10.0067    0.0000 C   0  0
   17.7863    9.5946    0.0000 C   0  0
   17.0668   10.0067    0.0000 C   0  0
   16.3474    9.5946    0.0000 C   0  0
   15.6279   10.0067    0.0000 C   0  0
   14.9085    9.5946    0.0000 C   0  0
   14.1890   10.0067    0.0000 C   0  0
   13.4695   10.0067    0.0000 C   0  0
   12.7501    9.5946    0.0000 C   0  0
   12.0306   10.0067    0.0000 C   0  0
   11.3112   10.0067    0.0000 C   0  0
   10.5917    9.5946    0.0000 C   0  0
    9.8723   10.0067    0.0000 C   0  0
    9.1528    9.5946    0.0000 C   0  0
    8.4334   10.0067    0.0000 C   0  0
    7.7139    9.5946    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012118

> <Synonyms>
LMGL03012118

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012118

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24798

> <Molecular_Formula>
C66H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.93979

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7087    7.3899    0.0000 C   0  0
   20.9864    6.9741    0.0000 C   0  0  1  0  0  0
   20.2645    7.3899    0.0000 C   0  0
   19.5423    6.9741    0.0000 O   0  0
   18.8203    7.3899    0.0000 C   0  0
   18.8203    8.2244    0.0000 O   0  0
   20.5691    6.2520    0.0000 O   0  0
   19.8471    5.8347    0.0000 C   0  0
   19.8471    5.0000    0.0000 O   0  0
   19.1252    6.2520    0.0000 C   0  0
   18.0983    6.9741    0.0000 C   0  0
   21.7087    8.2237    0.0000 O   0  0
   22.2982    8.8133    0.0000 C   0  0
   22.2982    9.6471    0.0000 C   0  0
   23.0203    8.3963    0.0000 O   0  0
   18.3976    5.8347    0.0000 C   0  0
   17.6699    6.2520    0.0000 C   0  0
   16.9422    5.8347    0.0000 C   0  0
   16.2145    5.8347    0.0000 C   0  0
   15.4868    6.2520    0.0000 C   0  0
   14.7591    5.8347    0.0000 C   0  0
   14.0314    5.8347    0.0000 C   0  0
   13.3037    6.2520    0.0000 C   0  0
   12.5761    5.8347    0.0000 C   0  0
   11.8484    5.8347    0.0000 C   0  0
   11.1207    6.2520    0.0000 C   0  0
   10.3930    5.8347    0.0000 C   0  0
    9.6653    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0269    5.8347    0.0000 C   0  0
   17.3707    7.3899    0.0000 C   0  0
   16.6430    6.9741    0.0000 C   0  0
   15.9153    7.3899    0.0000 C   0  0
   15.1876    6.9741    0.0000 C   0  0
   14.4600    7.3899    0.0000 C   0  0
   13.7323    6.9741    0.0000 C   0  0
   13.0046    7.3899    0.0000 C   0  0
   12.2769    6.9741    0.0000 C   0  0
   11.5492    7.3899    0.0000 C   0  0
   10.8215    7.3899    0.0000 C   0  0
   10.0938    6.9741    0.0000 C   0  0
    9.3661    7.3899    0.0000 C   0  0
    8.6384    6.9741    0.0000 C   0  0
    7.9108    7.3899    0.0000 C   0  0
    7.1831    6.9741    0.0000 C   0  0
    6.4554    7.3899    0.0000 C   0  0
    5.7277    6.9741    0.0000 C   0  0
    5.0000    7.3899    0.0000 C   0  0
   21.5711   10.0640    0.0000 C   0  0
   20.8434    9.6472    0.0000 C   0  0
   20.1157   10.0640    0.0000 C   0  0
   19.3880    9.6472    0.0000 C   0  0
   18.6603   10.0640    0.0000 C   0  0
   17.9327    9.6472    0.0000 C   0  0
   17.2050   10.0640    0.0000 C   0  0
   16.4773    9.6472    0.0000 C   0  0
   15.7496   10.0640    0.0000 C   0  0
   15.0219    9.6472    0.0000 C   0  0
   14.2942   10.0640    0.0000 C   0  0
   13.5665   10.0640    0.0000 C   0  0
   12.8388    9.6472    0.0000 C   0  0
   12.1111   10.0640    0.0000 C   0  0
   11.3835   10.0640    0.0000 C   0  0
   10.6558    9.6472    0.0000 C   0  0
    9.9281   10.0640    0.0000 C   0  0
    9.2004    9.6472    0.0000 C   0  0
    8.4727   10.0640    0.0000 C   0  0
    7.7450    9.6472    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012119

> <Synonyms>
LMGL03012119

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012119

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24799

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7084    7.3898    0.0000 C   0  0
   20.9862    6.9740    0.0000 C   0  0  1  0  0  0
   20.2643    7.3898    0.0000 C   0  0
   19.5421    6.9740    0.0000 O   0  0
   18.8202    7.3898    0.0000 C   0  0
   18.8202    8.2243    0.0000 O   0  0
   20.5689    6.2520    0.0000 O   0  0
   19.8469    5.8347    0.0000 C   0  0
   19.8469    5.0000    0.0000 O   0  0
   19.1250    6.2520    0.0000 C   0  0
   18.0981    6.9740    0.0000 C   0  0
   21.7084    8.2236    0.0000 O   0  0
   22.2980    8.8132    0.0000 C   0  0
   22.2980    9.6470    0.0000 C   0  0
   23.0201    8.3962    0.0000 O   0  0
   18.3974    5.8347    0.0000 C   0  0
   17.6697    6.2520    0.0000 C   0  0
   16.9420    5.8347    0.0000 C   0  0
   16.2144    5.8347    0.0000 C   0  0
   15.4867    6.2520    0.0000 C   0  0
   14.7590    5.8347    0.0000 C   0  0
   14.0313    5.8347    0.0000 C   0  0
   13.3036    6.2520    0.0000 C   0  0
   12.5760    5.8347    0.0000 C   0  0
   11.8483    5.8347    0.0000 C   0  0
   11.1206    6.2520    0.0000 C   0  0
   10.3929    5.8347    0.0000 C   0  0
    9.6652    5.8347    0.0000 C   0  0
    8.9376    6.2520    0.0000 C   0  0
    8.2099    5.8347    0.0000 C   0  0
    7.4822    6.2520    0.0000 C   0  0
    6.7545    5.8347    0.0000 C   0  0
    6.0268    6.2520    0.0000 C   0  0
   17.3706    7.3898    0.0000 C   0  0
   16.6429    6.9740    0.0000 C   0  0
   15.9152    7.3898    0.0000 C   0  0
   15.1875    6.9740    0.0000 C   0  0
   14.4598    7.3898    0.0000 C   0  0
   13.7322    6.9740    0.0000 C   0  0
   13.0045    7.3898    0.0000 C   0  0
   12.2768    6.9740    0.0000 C   0  0
   11.5491    7.3898    0.0000 C   0  0
   10.8214    7.3898    0.0000 C   0  0
   10.0938    6.9740    0.0000 C   0  0
    9.3661    7.3898    0.0000 C   0  0
    8.6384    7.3898    0.0000 C   0  0
    7.9107    6.9740    0.0000 C   0  0
    7.1830    7.3898    0.0000 C   0  0
    6.4554    6.9740    0.0000 C   0  0
    5.7277    7.3898    0.0000 C   0  0
    5.0000    6.9740    0.0000 C   0  0
   21.5709   10.0639    0.0000 C   0  0
   20.8432    9.6471    0.0000 C   0  0
   20.1155   10.0639    0.0000 C   0  0
   19.3878    9.6471    0.0000 C   0  0
   18.6602   10.0639    0.0000 C   0  0
   17.9325    9.6471    0.0000 C   0  0
   17.2048   10.0639    0.0000 C   0  0
   16.4771    9.6471    0.0000 C   0  0
   15.7494   10.0639    0.0000 C   0  0
   15.0218    9.6471    0.0000 C   0  0
   14.2941   10.0639    0.0000 C   0  0
   13.5664   10.0639    0.0000 C   0  0
   12.8387    9.6471    0.0000 C   0  0
   12.1110   10.0639    0.0000 C   0  0
   11.3834   10.0639    0.0000 C   0  0
   10.6557    9.6471    0.0000 C   0  0
    9.9280   10.0639    0.0000 C   0  0
    9.2003    9.6471    0.0000 C   0  0
    8.4726   10.0639    0.0000 C   0  0
    7.7450    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012120

> <Synonyms>
LMGL03012120

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012120

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24800

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7082    7.3898    0.0000 C   0  0
   20.9860    6.9740    0.0000 C   0  0  1  0  0  0
   20.2641    7.3898    0.0000 C   0  0
   19.5419    6.9740    0.0000 O   0  0
   18.8200    7.3898    0.0000 C   0  0
   18.8200    8.2243    0.0000 O   0  0
   20.5687    6.2520    0.0000 O   0  0
   19.8467    5.8347    0.0000 C   0  0
   19.8467    5.0000    0.0000 O   0  0
   19.1248    6.2520    0.0000 C   0  0
   18.0980    6.9740    0.0000 C   0  0
   21.7082    8.2236    0.0000 O   0  0
   22.2977    8.8132    0.0000 C   0  0
   22.2977    9.6470    0.0000 C   0  0
   23.0198    8.3962    0.0000 O   0  0
   18.3972    5.8347    0.0000 C   0  0
   17.6696    6.2520    0.0000 C   0  0
   16.9419    5.8347    0.0000 C   0  0
   16.2142    6.2520    0.0000 C   0  0
   15.4865    5.8347    0.0000 C   0  0
   14.7589    6.2520    0.0000 C   0  0
   14.0312    6.2520    0.0000 C   0  0
   13.3035    5.8347    0.0000 C   0  0
   12.5759    6.2520    0.0000 C   0  0
   11.8482    6.2520    0.0000 C   0  0
   11.1205    5.8347    0.0000 C   0  0
   10.3928    6.2520    0.0000 C   0  0
    9.6652    6.2520    0.0000 C   0  0
    8.9375    5.8347    0.0000 C   0  0
    8.2098    6.2520    0.0000 C   0  0
    7.4822    5.8347    0.0000 C   0  0
    6.7545    6.2520    0.0000 C   0  0
    6.0268    5.8347    0.0000 C   0  0
   17.3704    7.3898    0.0000 C   0  0
   16.6427    6.9740    0.0000 C   0  0
   15.9151    7.3898    0.0000 C   0  0
   15.1874    6.9740    0.0000 C   0  0
   14.4597    7.3898    0.0000 C   0  0
   13.7320    6.9740    0.0000 C   0  0
   13.0044    6.9740    0.0000 C   0  0
   12.2767    7.3898    0.0000 C   0  0
   11.5490    6.9740    0.0000 C   0  0
   10.8214    6.9740    0.0000 C   0  0
   10.0937    7.3898    0.0000 C   0  0
    9.3660    6.9740    0.0000 C   0  0
    8.6384    6.9740    0.0000 C   0  0
    7.9107    7.3898    0.0000 C   0  0
    7.1830    6.9740    0.0000 C   0  0
    6.4553    7.3898    0.0000 C   0  0
    5.7277    6.9740    0.0000 C   0  0
    5.0000    7.3898    0.0000 C   0  0
   21.5707   10.0639    0.0000 C   0  0
   20.8430    9.6471    0.0000 C   0  0
   20.1153   10.0639    0.0000 C   0  0
   19.3877    9.6471    0.0000 C   0  0
   18.6600   10.0639    0.0000 C   0  0
   17.9323    9.6471    0.0000 C   0  0
   17.2047   10.0639    0.0000 C   0  0
   16.4770    9.6471    0.0000 C   0  0
   15.7493   10.0639    0.0000 C   0  0
   15.0216    9.6471    0.0000 C   0  0
   14.2940   10.0639    0.0000 C   0  0
   13.5663   10.0639    0.0000 C   0  0
   12.8386    9.6471    0.0000 C   0  0
   12.1110   10.0639    0.0000 C   0  0
   11.3833   10.0639    0.0000 C   0  0
   10.6556    9.6471    0.0000 C   0  0
    9.9279   10.0639    0.0000 C   0  0
    9.2003    9.6471    0.0000 C   0  0
    8.4726   10.0639    0.0000 C   0  0
    7.7449    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012121

> <Synonyms>
LMGL03012121

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012121

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24801

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2065    7.3995    0.0000 C   0  0
   21.4814    6.9820    0.0000 C   0  0  1  0  0  0
   20.7565    7.3995    0.0000 C   0  0
   20.0314    6.9820    0.0000 O   0  0
   19.3065    7.3995    0.0000 C   0  0
   19.3065    8.2374    0.0000 O   0  0
   21.0624    6.2571    0.0000 O   0  0
   20.3374    5.8381    0.0000 C   0  0
   20.3374    5.0000    0.0000 O   0  0
   19.6126    6.2571    0.0000 C   0  0
   18.5816    6.9820    0.0000 C   0  0
   22.2065    8.2367    0.0000 O   0  0
   22.7984    8.8287    0.0000 C   0  0
   22.7984    9.6659    0.0000 C   0  0
   23.5235    8.4100    0.0000 O   0  0
   18.8820    5.8381    0.0000 C   0  0
   18.1514    6.2571    0.0000 C   0  0
   17.4208    5.8381    0.0000 C   0  0
   16.6901    6.2571    0.0000 C   0  0
   15.9595    5.8381    0.0000 C   0  0
   15.2289    5.8381    0.0000 C   0  0
   14.4982    6.2571    0.0000 C   0  0
   13.7676    5.8381    0.0000 C   0  0
   13.0370    5.8381    0.0000 C   0  0
   12.3063    6.2571    0.0000 C   0  0
   11.5757    5.8381    0.0000 C   0  0
   10.8451    5.8381    0.0000 C   0  0
   10.1144    6.2571    0.0000 C   0  0
    9.3838    5.8381    0.0000 C   0  0
    8.6532    5.8381    0.0000 C   0  0
    7.9225    6.2571    0.0000 C   0  0
    7.1919    5.8381    0.0000 C   0  0
    6.4613    6.2571    0.0000 C   0  0
    5.7306    5.8381    0.0000 C   0  0
    5.0000    6.2571    0.0000 C   0  0
   17.8510    7.3995    0.0000 C   0  0
   17.1204    6.9820    0.0000 C   0  0
   16.3898    7.3995    0.0000 C   0  0
   15.6591    6.9820    0.0000 C   0  0
   14.9285    7.3995    0.0000 C   0  0
   14.1979    6.9820    0.0000 C   0  0
   13.4672    7.3995    0.0000 C   0  0
   12.7366    7.3995    0.0000 C   0  0
   12.0060    6.9820    0.0000 C   0  0
   11.2753    7.3995    0.0000 C   0  0
   10.5447    7.3995    0.0000 C   0  0
    9.8141    6.9820    0.0000 C   0  0
    9.0834    7.3995    0.0000 C   0  0
    8.3528    6.9820    0.0000 C   0  0
    7.6222    7.3995    0.0000 C   0  0
   22.0684   10.0845    0.0000 C   0  0
   21.3378    9.6660    0.0000 C   0  0
   20.6071   10.0845    0.0000 C   0  0
   19.8765    9.6660    0.0000 C   0  0
   19.1459   10.0845    0.0000 C   0  0
   18.4152   10.0845    0.0000 C   0  0
   17.6846    9.6660    0.0000 C   0  0
   16.9540   10.0845    0.0000 C   0  0
   16.2233   10.0845    0.0000 C   0  0
   15.4927    9.6660    0.0000 C   0  0
   14.7621   10.0845    0.0000 C   0  0
   14.0314   10.0845    0.0000 C   0  0
   13.3008    9.6660    0.0000 C   0  0
   12.5702   10.0845    0.0000 C   0  0
   11.8395   10.0845    0.0000 C   0  0
   11.1089    9.6660    0.0000 C   0  0
   10.3783   10.0845    0.0000 C   0  0
    9.6476    9.6660    0.0000 C   0  0
    8.9170   10.0845    0.0000 C   0  0
    8.1864    9.6660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012122

> <Synonyms>
LMGL03012122

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012122

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24802

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0720    7.3808    0.0000 C   0  0
   21.3525    6.9666    0.0000 C   0  0  1  0  0  0
   20.6333    7.3808    0.0000 C   0  0
   19.9139    6.9666    0.0000 O   0  0
   19.1947    7.3808    0.0000 C   0  0
   19.1947    8.2121    0.0000 O   0  0
   20.9368    6.2473    0.0000 O   0  0
   20.2175    5.8315    0.0000 C   0  0
   20.2175    5.0000    0.0000 O   0  0
   19.4983    6.2473    0.0000 C   0  0
   18.4754    6.9666    0.0000 C   0  0
   22.0720    8.2114    0.0000 O   0  0
   22.6593    8.7988    0.0000 C   0  0
   22.6593    9.6294    0.0000 C   0  0
   23.3787    8.3834    0.0000 O   0  0
   18.7735    5.8315    0.0000 C   0  0
   18.0486    6.2473    0.0000 C   0  0
   17.3237    5.8315    0.0000 C   0  0
   16.5988    6.2473    0.0000 C   0  0
   15.8738    5.8315    0.0000 C   0  0
   15.1489    6.2473    0.0000 C   0  0
   14.4240    5.8315    0.0000 C   0  0
   13.6991    6.2473    0.0000 C   0  0
   12.9741    5.8315    0.0000 C   0  0
   12.2492    6.2473    0.0000 C   0  0
   11.5243    5.8315    0.0000 C   0  0
   10.7994    5.8315    0.0000 C   0  0
   10.0745    6.2473    0.0000 C   0  0
    9.3495    5.8315    0.0000 C   0  0
    8.6246    5.8315    0.0000 C   0  0
    7.8997    6.2473    0.0000 C   0  0
    7.1748    5.8315    0.0000 C   0  0
    6.4498    6.2473    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2473    0.0000 C   0  0
   17.7506    7.3808    0.0000 C   0  0
   17.0257    6.9666    0.0000 C   0  0
   16.3007    7.3808    0.0000 C   0  0
   15.5758    6.9666    0.0000 C   0  0
   14.8509    7.3808    0.0000 C   0  0
   14.1260    6.9666    0.0000 C   0  0
   13.4010    7.3808    0.0000 C   0  0
   12.6761    6.9666    0.0000 C   0  0
   11.9512    7.3808    0.0000 C   0  0
   11.2263    6.9666    0.0000 C   0  0
   10.5014    7.3808    0.0000 C   0  0
    9.7764    6.9666    0.0000 C   0  0
    9.0515    7.3808    0.0000 C   0  0
    8.3266    6.9666    0.0000 C   0  0
    7.6017    7.3808    0.0000 C   0  0
    6.8767    6.9666    0.0000 C   0  0
   21.9350   10.0448    0.0000 C   0  0
   21.2101    9.6295    0.0000 C   0  0
   20.4851   10.0448    0.0000 C   0  0
   19.7602    9.6295    0.0000 C   0  0
   19.0353   10.0448    0.0000 C   0  0
   18.3104   10.0448    0.0000 C   0  0
   17.5855    9.6295    0.0000 C   0  0
   16.8605   10.0448    0.0000 C   0  0
   16.1356   10.0448    0.0000 C   0  0
   15.4107    9.6295    0.0000 C   0  0
   14.6858   10.0448    0.0000 C   0  0
   13.9608   10.0448    0.0000 C   0  0
   13.2359    9.6295    0.0000 C   0  0
   12.5110   10.0448    0.0000 C   0  0
   11.7861   10.0448    0.0000 C   0  0
   11.0612    9.6295    0.0000 C   0  0
   10.3362   10.0448    0.0000 C   0  0
    9.6113    9.6295    0.0000 C   0  0
    8.8864   10.0448    0.0000 C   0  0
    8.1615    9.6295    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012123

> <Synonyms>
LMGL03012123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012123

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24803

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1366    7.3898    0.0000 C   0  0
   21.4144    6.9740    0.0000 C   0  0  1  0  0  0
   20.6925    7.3898    0.0000 C   0  0
   19.9703    6.9740    0.0000 O   0  0
   19.2484    7.3898    0.0000 C   0  0
   19.2484    8.2243    0.0000 O   0  0
   20.9971    6.2520    0.0000 O   0  0
   20.2751    5.8347    0.0000 C   0  0
   20.2751    5.0000    0.0000 O   0  0
   19.5532    6.2520    0.0000 C   0  0
   18.5264    6.9740    0.0000 C   0  0
   22.1366    8.2236    0.0000 O   0  0
   22.7261    8.8132    0.0000 C   0  0
   22.7261    9.6469    0.0000 C   0  0
   23.4482    8.3962    0.0000 O   0  0
   18.8256    5.8347    0.0000 C   0  0
   18.0980    6.2520    0.0000 C   0  0
   17.3703    5.8347    0.0000 C   0  0
   16.6426    6.2520    0.0000 C   0  0
   15.9150    5.8347    0.0000 C   0  0
   15.1873    6.2520    0.0000 C   0  0
   14.4596    5.8347    0.0000 C   0  0
   13.7320    6.2520    0.0000 C   0  0
   13.0043    6.2520    0.0000 C   0  0
   12.2766    5.8347    0.0000 C   0  0
   11.5490    6.2520    0.0000 C   0  0
   10.8213    6.2520    0.0000 C   0  0
   10.0936    5.8347    0.0000 C   0  0
    9.3660    6.2520    0.0000 C   0  0
    8.6383    6.2520    0.0000 C   0  0
    7.9107    5.8347    0.0000 C   0  0
    7.1830    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7277    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7988    7.3898    0.0000 C   0  0
   17.0711    6.9740    0.0000 C   0  0
   16.3435    7.3898    0.0000 C   0  0
   15.6158    6.9740    0.0000 C   0  0
   14.8881    7.3898    0.0000 C   0  0
   14.1605    6.9740    0.0000 C   0  0
   13.4328    7.3898    0.0000 C   0  0
   12.7052    7.3898    0.0000 C   0  0
   11.9775    6.9740    0.0000 C   0  0
   11.2498    7.3898    0.0000 C   0  0
   10.5222    6.9740    0.0000 C   0  0
    9.7945    7.3898    0.0000 C   0  0
    9.0668    6.9740    0.0000 C   0  0
    8.3392    7.3898    0.0000 C   0  0
    7.6115    6.9740    0.0000 C   0  0
    6.8838    7.3898    0.0000 C   0  0
   21.9990   10.0638    0.0000 C   0  0
   21.2714    9.6470    0.0000 C   0  0
   20.5437   10.0638    0.0000 C   0  0
   19.8161    9.6470    0.0000 C   0  0
   19.0884   10.0638    0.0000 C   0  0
   18.3607   10.0638    0.0000 C   0  0
   17.6331    9.6470    0.0000 C   0  0
   16.9054   10.0638    0.0000 C   0  0
   16.1777   10.0638    0.0000 C   0  0
   15.4501    9.6470    0.0000 C   0  0
   14.7224   10.0638    0.0000 C   0  0
   13.9947   10.0638    0.0000 C   0  0
   13.2671    9.6470    0.0000 C   0  0
   12.5394   10.0638    0.0000 C   0  0
   11.8117   10.0638    0.0000 C   0  0
   11.0841    9.6470    0.0000 C   0  0
   10.3564   10.0638    0.0000 C   0  0
    9.6288    9.6470    0.0000 C   0  0
    8.9011   10.0638    0.0000 C   0  0
    8.1734    9.6470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012124

> <Synonyms>
LMGL03012124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012124

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24804

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1039    7.3852    0.0000 C   0  0
   21.3831    6.9702    0.0000 C   0  0  1  0  0  0
   20.6626    7.3852    0.0000 C   0  0
   19.9417    6.9702    0.0000 O   0  0
   19.2212    7.3852    0.0000 C   0  0
   19.2212    8.2181    0.0000 O   0  0
   20.9666    6.2496    0.0000 O   0  0
   20.2460    5.8331    0.0000 C   0  0
   20.2460    5.0000    0.0000 O   0  0
   19.5254    6.2496    0.0000 C   0  0
   18.5006    6.9702    0.0000 C   0  0
   22.1039    8.2174    0.0000 O   0  0
   22.6923    8.8059    0.0000 C   0  0
   22.6923    9.6381    0.0000 C   0  0
   23.4130    8.3897    0.0000 O   0  0
   18.7993    5.8331    0.0000 C   0  0
   18.0730    6.2496    0.0000 C   0  0
   17.3467    5.8331    0.0000 C   0  0
   16.6204    6.2496    0.0000 C   0  0
   15.8941    5.8331    0.0000 C   0  0
   15.1679    6.2496    0.0000 C   0  0
   14.4416    5.8331    0.0000 C   0  0
   13.7153    6.2496    0.0000 C   0  0
   12.9890    5.8331    0.0000 C   0  0
   12.2628    6.2496    0.0000 C   0  0
   11.5365    5.8331    0.0000 C   0  0
   10.8102    5.8331    0.0000 C   0  0
   10.0839    6.2496    0.0000 C   0  0
    9.3577    5.8331    0.0000 C   0  0
    8.6314    6.2496    0.0000 C   0  0
    7.9051    5.8331    0.0000 C   0  0
    7.1788    6.2496    0.0000 C   0  0
    6.4526    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7744    7.3852    0.0000 C   0  0
   17.0481    6.9702    0.0000 C   0  0
   16.3218    7.3852    0.0000 C   0  0
   15.5956    6.9702    0.0000 C   0  0
   14.8693    7.3852    0.0000 C   0  0
   14.1430    6.9702    0.0000 C   0  0
   13.4167    7.3852    0.0000 C   0  0
   12.6905    7.3852    0.0000 C   0  0
   11.9642    6.9702    0.0000 C   0  0
   11.2379    7.3852    0.0000 C   0  0
   10.5116    7.3852    0.0000 C   0  0
    9.7854    6.9702    0.0000 C   0  0
    9.0591    7.3852    0.0000 C   0  0
    8.3328    6.9702    0.0000 C   0  0
    7.6065    7.3852    0.0000 C   0  0
    6.8802    6.9702    0.0000 C   0  0
   21.9666   10.0542    0.0000 C   0  0
   21.2404    9.6382    0.0000 C   0  0
   20.5141   10.0542    0.0000 C   0  0
   19.7878    9.6382    0.0000 C   0  0
   19.0615   10.0542    0.0000 C   0  0
   18.3352   10.0542    0.0000 C   0  0
   17.6090    9.6382    0.0000 C   0  0
   16.8827   10.0542    0.0000 C   0  0
   16.1564   10.0542    0.0000 C   0  0
   15.4301    9.6382    0.0000 C   0  0
   14.7039   10.0542    0.0000 C   0  0
   13.9776   10.0542    0.0000 C   0  0
   13.2513    9.6382    0.0000 C   0  0
   12.5250   10.0542    0.0000 C   0  0
   11.7988   10.0542    0.0000 C   0  0
   11.0725    9.6382    0.0000 C   0  0
   10.3462   10.0542    0.0000 C   0  0
    9.6199    9.6382    0.0000 C   0  0
    8.8936   10.0542    0.0000 C   0  0
    8.1674    9.6382    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012125

> <Synonyms>
LMGL03012125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012125

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24805

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1037    7.3852    0.0000 C   0  0
   21.3829    6.9702    0.0000 C   0  0  1  0  0  0
   20.6624    7.3852    0.0000 C   0  0
   19.9415    6.9702    0.0000 O   0  0
   19.2210    7.3852    0.0000 C   0  0
   19.2210    8.2181    0.0000 O   0  0
   20.9664    6.2496    0.0000 O   0  0
   20.2458    5.8331    0.0000 C   0  0
   20.2458    5.0000    0.0000 O   0  0
   19.5252    6.2496    0.0000 C   0  0
   18.5004    6.9702    0.0000 C   0  0
   22.1037    8.2174    0.0000 O   0  0
   22.6921    8.8058    0.0000 C   0  0
   22.6921    9.6380    0.0000 C   0  0
   23.4128    8.3897    0.0000 O   0  0
   18.7991    5.8331    0.0000 C   0  0
   18.0728    6.2496    0.0000 C   0  0
   17.3465    5.8331    0.0000 C   0  0
   16.6203    6.2496    0.0000 C   0  0
   15.8940    5.8331    0.0000 C   0  0
   15.1677    6.2496    0.0000 C   0  0
   14.4415    5.8331    0.0000 C   0  0
   13.7152    6.2496    0.0000 C   0  0
   12.9889    5.8331    0.0000 C   0  0
   12.2627    6.2496    0.0000 C   0  0
   11.5364    5.8331    0.0000 C   0  0
   10.8101    6.2496    0.0000 C   0  0
   10.0839    5.8331    0.0000 C   0  0
    9.3576    6.2496    0.0000 C   0  0
    8.6313    5.8331    0.0000 C   0  0
    7.9051    6.2496    0.0000 C   0  0
    7.1788    5.8331    0.0000 C   0  0
    6.4525    6.2496    0.0000 C   0  0
    5.7263    5.8331    0.0000 C   0  0
    5.0000    6.2496    0.0000 C   0  0
   17.7742    7.3852    0.0000 C   0  0
   17.0480    6.9702    0.0000 C   0  0
   16.3217    7.3852    0.0000 C   0  0
   15.5954    6.9702    0.0000 C   0  0
   14.8692    7.3852    0.0000 C   0  0
   14.1429    6.9702    0.0000 C   0  0
   13.4166    7.3852    0.0000 C   0  0
   12.6904    7.3852    0.0000 C   0  0
   11.9641    6.9702    0.0000 C   0  0
   11.2378    7.3852    0.0000 C   0  0
   10.5116    7.3852    0.0000 C   0  0
    9.7853    6.9702    0.0000 C   0  0
    9.0590    7.3852    0.0000 C   0  0
    8.3328    7.3852    0.0000 C   0  0
    7.6065    6.9702    0.0000 C   0  0
    6.8802    7.3852    0.0000 C   0  0
   21.9664   10.0541    0.0000 C   0  0
   21.2401    9.6381    0.0000 C   0  0
   20.5139   10.0541    0.0000 C   0  0
   19.7876    9.6381    0.0000 C   0  0
   19.0613   10.0541    0.0000 C   0  0
   18.3351   10.0541    0.0000 C   0  0
   17.6088    9.6381    0.0000 C   0  0
   16.8825   10.0541    0.0000 C   0  0
   16.1563   10.0541    0.0000 C   0  0
   15.4300    9.6381    0.0000 C   0  0
   14.7037   10.0541    0.0000 C   0  0
   13.9775   10.0541    0.0000 C   0  0
   13.2512    9.6381    0.0000 C   0  0
   12.5249   10.0541    0.0000 C   0  0
   11.7987   10.0541    0.0000 C   0  0
   11.0724    9.6381    0.0000 C   0  0
   10.3461   10.0541    0.0000 C   0  0
    9.6199    9.6381    0.0000 C   0  0
    8.8936   10.0541    0.0000 C   0  0
    8.1673    9.6381    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012126

> <Synonyms>
LMGL03012126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012126

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24806

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.2857    7.3718    0.0000 C   0  0
   20.5689    6.9592    0.0000 C   0  0  1  0  0  0
   19.8525    7.3718    0.0000 C   0  0
   19.1357    6.9592    0.0000 O   0  0
   18.4192    7.3718    0.0000 C   0  0
   18.4192    8.2001    0.0000 O   0  0
   20.1548    6.2426    0.0000 O   0  0
   19.4382    5.8284    0.0000 C   0  0
   19.4382    5.0000    0.0000 O   0  0
   18.7217    6.2426    0.0000 C   0  0
   17.7026    6.9592    0.0000 C   0  0
   21.2857    8.1993    0.0000 O   0  0
   21.8708    8.7845    0.0000 C   0  0
   21.8708    9.6121    0.0000 C   0  0
   22.5875    8.3707    0.0000 O   0  0
   17.9996    5.8284    0.0000 C   0  0
   17.2774    6.2426    0.0000 C   0  0
   16.5552    5.8284    0.0000 C   0  0
   15.8330    6.2426    0.0000 C   0  0
   15.1108    5.8284    0.0000 C   0  0
   14.3886    6.2426    0.0000 C   0  0
   13.6664    5.8284    0.0000 C   0  0
   12.9442    6.2426    0.0000 C   0  0
   12.2220    5.8284    0.0000 C   0  0
   11.4998    6.2426    0.0000 C   0  0
   10.7776    5.8284    0.0000 C   0  0
   10.0554    6.2426    0.0000 C   0  0
    9.3332    5.8284    0.0000 C   0  0
    8.6110    6.2426    0.0000 C   0  0
    7.8888    5.8284    0.0000 C   0  0
    7.1666    6.2426    0.0000 C   0  0
    6.4444    5.8284    0.0000 C   0  0
    5.7222    6.2426    0.0000 C   0  0
    5.0000    5.8284    0.0000 C   0  0
   16.9805    7.3718    0.0000 C   0  0
   16.2583    6.9592    0.0000 C   0  0
   15.5361    7.3718    0.0000 C   0  0
   14.8139    6.9592    0.0000 C   0  0
   14.0917    7.3718    0.0000 C   0  0
   13.3695    6.9592    0.0000 C   0  0
   12.6473    7.3718    0.0000 C   0  0
   11.9251    6.9592    0.0000 C   0  0
   11.2029    7.3718    0.0000 C   0  0
   10.4807    6.9592    0.0000 C   0  0
    9.7585    7.3718    0.0000 C   0  0
    9.0363    6.9592    0.0000 C   0  0
    8.3141    7.3718    0.0000 C   0  0
    7.5919    6.9592    0.0000 C   0  0
    6.8697    7.3718    0.0000 C   0  0
    6.1475    6.9592    0.0000 C   0  0
    5.4253    7.3718    0.0000 C   0  0
   21.1492   10.0258    0.0000 C   0  0
   20.4270    9.6122    0.0000 C   0  0
   19.7048   10.0258    0.0000 C   0  0
   18.9826    9.6122    0.0000 C   0  0
   18.2604   10.0258    0.0000 C   0  0
   17.5382   10.0258    0.0000 C   0  0
   16.8160    9.6122    0.0000 C   0  0
   16.0938   10.0258    0.0000 C   0  0
   15.3716   10.0258    0.0000 C   0  0
   14.6494    9.6122    0.0000 C   0  0
   13.9272   10.0258    0.0000 C   0  0
   13.2050   10.0258    0.0000 C   0  0
   12.4828    9.6122    0.0000 C   0  0
   11.7606   10.0258    0.0000 C   0  0
   11.0384   10.0258    0.0000 C   0  0
   10.3162    9.6122    0.0000 C   0  0
    9.5940   10.0258    0.0000 C   0  0
    8.8718    9.6122    0.0000 C   0  0
    8.1496   10.0258    0.0000 C   0  0
    7.4274    9.6122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012127

> <Synonyms>
LMGL03012127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012127

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24807

> <Molecular_Formula>
C65H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7405    7.3944    0.0000 C   0  0
   21.0169    6.9778    0.0000 C   0  0  1  0  0  0
   20.2936    7.3944    0.0000 C   0  0
   19.5700    6.9778    0.0000 O   0  0
   18.8467    7.3944    0.0000 C   0  0
   18.8467    8.2305    0.0000 O   0  0
   20.5988    6.2544    0.0000 O   0  0
   19.8754    5.8363    0.0000 C   0  0
   19.8754    5.0000    0.0000 O   0  0
   19.1521    6.2544    0.0000 C   0  0
   18.1233    6.9778    0.0000 C   0  0
   21.7405    8.2298    0.0000 O   0  0
   22.3311    8.8206    0.0000 C   0  0
   22.3311    9.6560    0.0000 C   0  0
   23.0547    8.4028    0.0000 O   0  0
   18.4231    5.8363    0.0000 C   0  0
   17.6940    6.2544    0.0000 C   0  0
   16.9649    5.8363    0.0000 C   0  0
   16.2359    5.8363    0.0000 C   0  0
   15.5068    6.2544    0.0000 C   0  0
   14.7777    5.8363    0.0000 C   0  0
   14.0486    5.8363    0.0000 C   0  0
   13.3196    6.2544    0.0000 C   0  0
   12.5905    5.8363    0.0000 C   0  0
   11.8614    5.8363    0.0000 C   0  0
   11.1323    6.2544    0.0000 C   0  0
   10.4033    5.8363    0.0000 C   0  0
    9.6742    5.8363    0.0000 C   0  0
    8.9451    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4870    5.8363    0.0000 C   0  0
    6.7579    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3943    7.3944    0.0000 C   0  0
   16.6652    6.9778    0.0000 C   0  0
   15.9361    7.3944    0.0000 C   0  0
   15.2071    6.9778    0.0000 C   0  0
   14.4780    7.3944    0.0000 C   0  0
   13.7489    6.9778    0.0000 C   0  0
   13.0198    7.3944    0.0000 C   0  0
   12.2908    6.9778    0.0000 C   0  0
   11.5617    7.3944    0.0000 C   0  0
   10.8326    6.9778    0.0000 C   0  0
   10.1035    7.3944    0.0000 C   0  0
    9.3745    6.9778    0.0000 C   0  0
    8.6454    7.3944    0.0000 C   0  0
    7.9163    6.9778    0.0000 C   0  0
    7.1872    7.3944    0.0000 C   0  0
    6.4582    6.9778    0.0000 C   0  0
    5.7291    7.3944    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6027   10.0737    0.0000 C   0  0
   20.8736    9.6561    0.0000 C   0  0
   20.1445   10.0737    0.0000 C   0  0
   19.4155    9.6561    0.0000 C   0  0
   18.6864   10.0737    0.0000 C   0  0
   17.9573   10.0737    0.0000 C   0  0
   17.2282    9.6561    0.0000 C   0  0
   16.4991   10.0737    0.0000 C   0  0
   15.7701   10.0737    0.0000 C   0  0
   15.0410    9.6561    0.0000 C   0  0
   14.3119   10.0737    0.0000 C   0  0
   13.5828   10.0737    0.0000 C   0  0
   12.8538    9.6561    0.0000 C   0  0
   12.1247   10.0737    0.0000 C   0  0
   11.3956   10.0737    0.0000 C   0  0
   10.6665    9.6561    0.0000 C   0  0
    9.9375   10.0737    0.0000 C   0  0
    9.2084    9.6561    0.0000 C   0  0
    8.4793   10.0737    0.0000 C   0  0
    7.7502    9.6561    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012128

> <Synonyms>
LMGL03012128

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012128

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24808

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7403    7.3944    0.0000 C   0  0
   21.0167    6.9778    0.0000 C   0  0  1  0  0  0
   20.2934    7.3944    0.0000 C   0  0
   19.5698    6.9778    0.0000 O   0  0
   18.8465    7.3944    0.0000 C   0  0
   18.8465    8.2305    0.0000 O   0  0
   20.5986    6.2544    0.0000 O   0  0
   19.8752    5.8363    0.0000 C   0  0
   19.8752    5.0000    0.0000 O   0  0
   19.1519    6.2544    0.0000 C   0  0
   18.1231    6.9778    0.0000 C   0  0
   21.7403    8.2298    0.0000 O   0  0
   22.3309    8.8205    0.0000 C   0  0
   22.3309    9.6559    0.0000 C   0  0
   23.0544    8.4027    0.0000 O   0  0
   18.4229    5.8363    0.0000 C   0  0
   17.6939    6.2544    0.0000 C   0  0
   16.9648    5.8363    0.0000 C   0  0
   16.2357    5.8363    0.0000 C   0  0
   15.5067    6.2544    0.0000 C   0  0
   14.7776    5.8363    0.0000 C   0  0
   14.0485    5.8363    0.0000 C   0  0
   13.3195    6.2544    0.0000 C   0  0
   12.5904    5.8363    0.0000 C   0  0
   11.8613    5.8363    0.0000 C   0  0
   11.1323    6.2544    0.0000 C   0  0
   10.4032    5.8363    0.0000 C   0  0
    9.6741    5.8363    0.0000 C   0  0
    8.9451    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7579    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3941    7.3944    0.0000 C   0  0
   16.6651    6.9778    0.0000 C   0  0
   15.9360    7.3944    0.0000 C   0  0
   15.2069    6.9778    0.0000 C   0  0
   14.4779    7.3944    0.0000 C   0  0
   13.7488    6.9778    0.0000 C   0  0
   13.0197    7.3944    0.0000 C   0  0
   12.2907    6.9778    0.0000 C   0  0
   11.5616    7.3944    0.0000 C   0  0
   10.8325    7.3944    0.0000 C   0  0
   10.1035    6.9778    0.0000 C   0  0
    9.3744    7.3944    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9163    7.3944    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3944    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3944    0.0000 C   0  0
   21.6025   10.0736    0.0000 C   0  0
   20.8734    9.6560    0.0000 C   0  0
   20.1443   10.0736    0.0000 C   0  0
   19.4153    9.6560    0.0000 C   0  0
   18.6862   10.0736    0.0000 C   0  0
   17.9571   10.0736    0.0000 C   0  0
   17.2281    9.6560    0.0000 C   0  0
   16.4990   10.0736    0.0000 C   0  0
   15.7699   10.0736    0.0000 C   0  0
   15.0409    9.6560    0.0000 C   0  0
   14.3118   10.0736    0.0000 C   0  0
   13.5827   10.0736    0.0000 C   0  0
   12.8537    9.6560    0.0000 C   0  0
   12.1246   10.0736    0.0000 C   0  0
   11.3955   10.0736    0.0000 C   0  0
   10.6665    9.6560    0.0000 C   0  0
    9.9374   10.0736    0.0000 C   0  0
    9.2083    9.6560    0.0000 C   0  0
    8.4793   10.0736    0.0000 C   0  0
    7.7502    9.6560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012129

> <Synonyms>
LMGL03012129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012129

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24809

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7401    7.3943    0.0000 C   0  0
   21.0165    6.9778    0.0000 C   0  0  1  0  0  0
   20.2932    7.3943    0.0000 C   0  0
   19.5696    6.9778    0.0000 O   0  0
   18.8463    7.3943    0.0000 C   0  0
   18.8463    8.2304    0.0000 O   0  0
   20.5984    6.2544    0.0000 O   0  0
   19.8750    5.8363    0.0000 C   0  0
   19.8750    5.0000    0.0000 O   0  0
   19.1517    6.2544    0.0000 C   0  0
   18.1229    6.9778    0.0000 C   0  0
   21.7401    8.2297    0.0000 O   0  0
   22.3307    8.8205    0.0000 C   0  0
   22.3307    9.6558    0.0000 C   0  0
   23.0542    8.4027    0.0000 O   0  0
   18.4228    5.8363    0.0000 C   0  0
   17.6937    6.2544    0.0000 C   0  0
   16.9646    5.8363    0.0000 C   0  0
   16.2356    6.2544    0.0000 C   0  0
   15.5065    5.8363    0.0000 C   0  0
   14.7775    6.2544    0.0000 C   0  0
   14.0484    6.2544    0.0000 C   0  0
   13.3194    5.8363    0.0000 C   0  0
   12.5903    6.2544    0.0000 C   0  0
   11.8612    6.2544    0.0000 C   0  0
   11.1322    5.8363    0.0000 C   0  0
   10.4031    6.2544    0.0000 C   0  0
    9.6741    6.2544    0.0000 C   0  0
    8.9450    5.8363    0.0000 C   0  0
    8.2160    6.2544    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7578    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3940    7.3943    0.0000 C   0  0
   16.6649    6.9778    0.0000 C   0  0
   15.9359    7.3943    0.0000 C   0  0
   15.2068    6.9778    0.0000 C   0  0
   14.4777    7.3943    0.0000 C   0  0
   13.7487    6.9778    0.0000 C   0  0
   13.0196    7.3943    0.0000 C   0  0
   12.2906    6.9778    0.0000 C   0  0
   11.5615    7.3943    0.0000 C   0  0
   10.8325    7.3943    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3743    7.3943    0.0000 C   0  0
    8.6453    7.3943    0.0000 C   0  0
    7.9162    6.9778    0.0000 C   0  0
    7.1872    7.3943    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3943    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6023   10.0735    0.0000 C   0  0
   20.8732    9.6559    0.0000 C   0  0
   20.1441   10.0735    0.0000 C   0  0
   19.4151    9.6559    0.0000 C   0  0
   18.6860   10.0735    0.0000 C   0  0
   17.9570   10.0735    0.0000 C   0  0
   17.2279    9.6559    0.0000 C   0  0
   16.4989   10.0735    0.0000 C   0  0
   15.7698   10.0735    0.0000 C   0  0
   15.0407    9.6559    0.0000 C   0  0
   14.3117   10.0735    0.0000 C   0  0
   13.5826   10.0735    0.0000 C   0  0
   12.8536    9.6559    0.0000 C   0  0
   12.1245   10.0735    0.0000 C   0  0
   11.3955   10.0735    0.0000 C   0  0
   10.6664    9.6559    0.0000 C   0  0
    9.9373   10.0735    0.0000 C   0  0
    9.2083    9.6559    0.0000 C   0  0
    8.4792   10.0735    0.0000 C   0  0
    7.7502    9.6559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012130

> <Synonyms>
LMGL03012130

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012130

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24810

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2069    7.3996    0.0000 C   0  0
   21.4817    6.9821    0.0000 C   0  0  1  0  0  0
   20.7568    7.3996    0.0000 C   0  0
   20.0317    6.9821    0.0000 O   0  0
   19.3068    7.3996    0.0000 C   0  0
   19.3068    8.2375    0.0000 O   0  0
   21.0627    6.2571    0.0000 O   0  0
   20.3377    5.8381    0.0000 C   0  0
   20.3377    5.0000    0.0000 O   0  0
   19.6129    6.2571    0.0000 C   0  0
   18.5818    6.9821    0.0000 C   0  0
   22.2069    8.2368    0.0000 O   0  0
   22.7988    8.8288    0.0000 C   0  0
   22.7988    9.6660    0.0000 C   0  0
   23.5239    8.4101    0.0000 O   0  0
   18.8823    5.8381    0.0000 C   0  0
   18.1517    6.2571    0.0000 C   0  0
   17.4210    5.8381    0.0000 C   0  0
   16.6904    6.2571    0.0000 C   0  0
   15.9597    5.8381    0.0000 C   0  0
   15.2291    5.8381    0.0000 C   0  0
   14.4984    6.2571    0.0000 C   0  0
   13.7678    5.8381    0.0000 C   0  0
   13.0371    5.8381    0.0000 C   0  0
   12.3065    6.2571    0.0000 C   0  0
   11.5758    5.8381    0.0000 C   0  0
   10.8452    5.8381    0.0000 C   0  0
   10.1145    6.2571    0.0000 C   0  0
    9.3839    5.8381    0.0000 C   0  0
    8.6532    5.8381    0.0000 C   0  0
    7.9226    6.2571    0.0000 C   0  0
    7.1919    5.8381    0.0000 C   0  0
    6.4613    5.8381    0.0000 C   0  0
    5.7306    6.2571    0.0000 C   0  0
    5.0000    5.8381    0.0000 C   0  0
   17.8513    7.3996    0.0000 C   0  0
   17.1207    6.9821    0.0000 C   0  0
   16.3900    7.3996    0.0000 C   0  0
   15.6594    6.9821    0.0000 C   0  0
   14.9287    7.3996    0.0000 C   0  0
   14.1981    6.9821    0.0000 C   0  0
   13.4674    7.3996    0.0000 C   0  0
   12.7368    6.9821    0.0000 C   0  0
   12.0061    7.3996    0.0000 C   0  0
   11.2755    6.9821    0.0000 C   0  0
   10.5448    7.3996    0.0000 C   0  0
    9.8142    6.9821    0.0000 C   0  0
    9.0835    7.3996    0.0000 C   0  0
    8.3529    6.9821    0.0000 C   0  0
    7.6222    7.3996    0.0000 C   0  0
   22.0688   10.0846    0.0000 C   0  0
   21.3381    9.6661    0.0000 C   0  0
   20.6075   10.0846    0.0000 C   0  0
   19.8768    9.6661    0.0000 C   0  0
   19.1462   10.0846    0.0000 C   0  0
   18.4155   10.0846    0.0000 C   0  0
   17.6849    9.6661    0.0000 C   0  0
   16.9542   10.0846    0.0000 C   0  0
   16.2236   10.0846    0.0000 C   0  0
   15.4929    9.6661    0.0000 C   0  0
   14.7623   10.0846    0.0000 C   0  0
   14.0316   10.0846    0.0000 C   0  0
   13.3010    9.6661    0.0000 C   0  0
   12.5703   10.0846    0.0000 C   0  0
   11.8397   10.0846    0.0000 C   0  0
   11.1090    9.6661    0.0000 C   0  0
   10.3784   10.0846    0.0000 C   0  0
    9.6477   10.0846    0.0000 C   0  0
    8.9171    9.6661    0.0000 C   0  0
    8.1864   10.0846    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012131

> <Synonyms>
LMGL03012131

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012131

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24811

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2067    7.3995    0.0000 C   0  0
   21.4815    6.9821    0.0000 C   0  0  1  0  0  0
   20.7566    7.3995    0.0000 C   0  0
   20.0315    6.9821    0.0000 O   0  0
   19.3066    7.3995    0.0000 C   0  0
   19.3066    8.2374    0.0000 O   0  0
   21.0625    6.2571    0.0000 O   0  0
   20.3375    5.8381    0.0000 C   0  0
   20.3375    5.0000    0.0000 O   0  0
   19.6127    6.2571    0.0000 C   0  0
   18.5817    6.9821    0.0000 C   0  0
   22.2067    8.2367    0.0000 O   0  0
   22.7986    8.8288    0.0000 C   0  0
   22.7986    9.6659    0.0000 C   0  0
   23.5236    8.4101    0.0000 O   0  0
   18.8821    5.8381    0.0000 C   0  0
   18.1515    6.2571    0.0000 C   0  0
   17.4209    5.8381    0.0000 C   0  0
   16.6902    6.2571    0.0000 C   0  0
   15.9596    5.8381    0.0000 C   0  0
   15.2289    5.8381    0.0000 C   0  0
   14.4983    6.2571    0.0000 C   0  0
   13.7677    5.8381    0.0000 C   0  0
   13.0370    5.8381    0.0000 C   0  0
   12.3064    6.2571    0.0000 C   0  0
   11.5758    5.8381    0.0000 C   0  0
   10.8451    5.8381    0.0000 C   0  0
   10.1145    6.2571    0.0000 C   0  0
    9.3838    5.8381    0.0000 C   0  0
    8.6532    5.8381    0.0000 C   0  0
    7.9226    6.2571    0.0000 C   0  0
    7.1919    5.8381    0.0000 C   0  0
    6.4613    6.2571    0.0000 C   0  0
    5.7306    5.8381    0.0000 C   0  0
    5.0000    6.2571    0.0000 C   0  0
   17.8511    7.3995    0.0000 C   0  0
   17.1205    6.9821    0.0000 C   0  0
   16.3899    7.3995    0.0000 C   0  0
   15.6592    6.9821    0.0000 C   0  0
   14.9286    7.3995    0.0000 C   0  0
   14.1979    6.9821    0.0000 C   0  0
   13.4673    7.3995    0.0000 C   0  0
   12.7367    7.3995    0.0000 C   0  0
   12.0060    6.9821    0.0000 C   0  0
   11.2754    7.3995    0.0000 C   0  0
   10.5447    6.9821    0.0000 C   0  0
    9.8141    7.3995    0.0000 C   0  0
    9.0835    6.9821    0.0000 C   0  0
    8.3528    7.3995    0.0000 C   0  0
    7.6222    6.9821    0.0000 C   0  0
   22.0685   10.0845    0.0000 C   0  0
   21.3379    9.6660    0.0000 C   0  0
   20.6073   10.0845    0.0000 C   0  0
   19.8766    9.6660    0.0000 C   0  0
   19.1460   10.0845    0.0000 C   0  0
   18.4153   10.0845    0.0000 C   0  0
   17.6847    9.6660    0.0000 C   0  0
   16.9541   10.0845    0.0000 C   0  0
   16.2234   10.0845    0.0000 C   0  0
   15.4928    9.6660    0.0000 C   0  0
   14.7622   10.0845    0.0000 C   0  0
   14.0315   10.0845    0.0000 C   0  0
   13.3009    9.6660    0.0000 C   0  0
   12.5702   10.0845    0.0000 C   0  0
   11.8396   10.0845    0.0000 C   0  0
   11.1090    9.6660    0.0000 C   0  0
   10.3783   10.0845    0.0000 C   0  0
    9.6477   10.0845    0.0000 C   0  0
    8.9170    9.6660    0.0000 C   0  0
    8.1864   10.0845    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012132

> <Synonyms>
LMGL03012132

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012132

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24812

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1732    7.3949    0.0000 C   0  0
   21.4495    6.9782    0.0000 C   0  0  1  0  0  0
   20.7260    7.3949    0.0000 C   0  0
   20.0023    6.9782    0.0000 O   0  0
   19.2788    7.3949    0.0000 C   0  0
   19.2788    8.2312    0.0000 O   0  0
   21.0313    6.2547    0.0000 O   0  0
   20.3078    5.8365    0.0000 C   0  0
   20.3078    5.0000    0.0000 O   0  0
   19.5843    6.2547    0.0000 C   0  0
   18.5553    6.9782    0.0000 C   0  0
   22.1732    8.2304    0.0000 O   0  0
   22.7640    8.8213    0.0000 C   0  0
   22.7640    9.6569    0.0000 C   0  0
   23.4877    8.4034    0.0000 O   0  0
   18.8552    5.8365    0.0000 C   0  0
   18.1260    6.2547    0.0000 C   0  0
   17.3967    5.8365    0.0000 C   0  0
   16.6675    6.2547    0.0000 C   0  0
   15.9383    5.8365    0.0000 C   0  0
   15.2091    6.2547    0.0000 C   0  0
   14.4799    5.8365    0.0000 C   0  0
   13.7506    6.2547    0.0000 C   0  0
   13.0214    5.8365    0.0000 C   0  0
   12.2922    6.2547    0.0000 C   0  0
   11.5630    5.8365    0.0000 C   0  0
   10.8338    5.8365    0.0000 C   0  0
   10.1045    6.2547    0.0000 C   0  0
    9.3753    5.8365    0.0000 C   0  0
    8.6461    5.8365    0.0000 C   0  0
    7.9169    6.2547    0.0000 C   0  0
    7.1877    5.8365    0.0000 C   0  0
    6.4584    6.2547    0.0000 C   0  0
    5.7292    5.8365    0.0000 C   0  0
    5.0000    6.2547    0.0000 C   0  0
   17.8262    7.3949    0.0000 C   0  0
   17.0970    6.9782    0.0000 C   0  0
   16.3677    7.3949    0.0000 C   0  0
   15.6385    6.9782    0.0000 C   0  0
   14.9093    7.3949    0.0000 C   0  0
   14.1801    6.9782    0.0000 C   0  0
   13.4509    7.3949    0.0000 C   0  0
   12.7216    7.3949    0.0000 C   0  0
   11.9924    6.9782    0.0000 C   0  0
   11.2632    7.3949    0.0000 C   0  0
   10.5340    7.3949    0.0000 C   0  0
    9.8048    6.9782    0.0000 C   0  0
    9.0755    7.3949    0.0000 C   0  0
    8.3463    6.9782    0.0000 C   0  0
    7.6171    7.3949    0.0000 C   0  0
   22.0354   10.0747    0.0000 C   0  0
   21.3062    9.6570    0.0000 C   0  0
   20.5770   10.0747    0.0000 C   0  0
   19.8477    9.6570    0.0000 C   0  0
   19.1185   10.0747    0.0000 C   0  0
   18.3893   10.0747    0.0000 C   0  0
   17.6601    9.6570    0.0000 C   0  0
   16.9309   10.0747    0.0000 C   0  0
   16.2016   10.0747    0.0000 C   0  0
   15.4724    9.6570    0.0000 C   0  0
   14.7432   10.0747    0.0000 C   0  0
   14.0140   10.0747    0.0000 C   0  0
   13.2848    9.6570    0.0000 C   0  0
   12.5555   10.0747    0.0000 C   0  0
   11.8263   10.0747    0.0000 C   0  0
   11.0971    9.6570    0.0000 C   0  0
   10.3679   10.0747    0.0000 C   0  0
    9.6387   10.0747    0.0000 C   0  0
    8.9094    9.6570    0.0000 C   0  0
    8.1802   10.0747    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012133

> <Synonyms>
LMGL03012133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012133

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24813

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1367    7.3898    0.0000 C   0  0
   21.4145    6.9740    0.0000 C   0  0  1  0  0  0
   20.6926    7.3898    0.0000 C   0  0
   19.9704    6.9740    0.0000 O   0  0
   19.2485    7.3898    0.0000 C   0  0
   19.2485    8.2243    0.0000 O   0  0
   20.9972    6.2520    0.0000 O   0  0
   20.2752    5.8347    0.0000 C   0  0
   20.2752    5.0000    0.0000 O   0  0
   19.5533    6.2520    0.0000 C   0  0
   18.5265    6.9740    0.0000 C   0  0
   22.1367    8.2236    0.0000 O   0  0
   22.7263    8.8132    0.0000 C   0  0
   22.7263    9.6470    0.0000 C   0  0
   23.4484    8.3962    0.0000 O   0  0
   18.8257    5.8347    0.0000 C   0  0
   18.0981    6.2520    0.0000 C   0  0
   17.3704    5.8347    0.0000 C   0  0
   16.6427    6.2520    0.0000 C   0  0
   15.9151    5.8347    0.0000 C   0  0
   15.1874    6.2520    0.0000 C   0  0
   14.4597    5.8347    0.0000 C   0  0
   13.7320    6.2520    0.0000 C   0  0
   13.0044    6.2520    0.0000 C   0  0
   12.2767    5.8347    0.0000 C   0  0
   11.5490    6.2520    0.0000 C   0  0
   10.8214    6.2520    0.0000 C   0  0
   10.0937    5.8347    0.0000 C   0  0
    9.3660    6.2520    0.0000 C   0  0
    8.6384    6.2520    0.0000 C   0  0
    7.9107    5.8347    0.0000 C   0  0
    7.1830    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7277    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7989    7.3898    0.0000 C   0  0
   17.0712    6.9740    0.0000 C   0  0
   16.3436    7.3898    0.0000 C   0  0
   15.6159    6.9740    0.0000 C   0  0
   14.8882    7.3898    0.0000 C   0  0
   14.1606    6.9740    0.0000 C   0  0
   13.4329    7.3898    0.0000 C   0  0
   12.7052    6.9740    0.0000 C   0  0
   11.9776    7.3898    0.0000 C   0  0
   11.2499    6.9740    0.0000 C   0  0
   10.5222    7.3898    0.0000 C   0  0
    9.7945    6.9740    0.0000 C   0  0
    9.0669    7.3898    0.0000 C   0  0
    8.3392    6.9740    0.0000 C   0  0
    7.6115    7.3898    0.0000 C   0  0
    6.8839    6.9740    0.0000 C   0  0
   21.9992   10.0639    0.0000 C   0  0
   21.2715    9.6471    0.0000 C   0  0
   20.5438   10.0639    0.0000 C   0  0
   19.8162    9.6471    0.0000 C   0  0
   19.0885   10.0639    0.0000 C   0  0
   18.3608   10.0639    0.0000 C   0  0
   17.6332    9.6471    0.0000 C   0  0
   16.9055   10.0639    0.0000 C   0  0
   16.1778   10.0639    0.0000 C   0  0
   15.4502    9.6471    0.0000 C   0  0
   14.7225   10.0639    0.0000 C   0  0
   13.9948   10.0639    0.0000 C   0  0
   13.2671    9.6471    0.0000 C   0  0
   12.5395   10.0639    0.0000 C   0  0
   11.8118   10.0639    0.0000 C   0  0
   11.0841    9.6471    0.0000 C   0  0
   10.3565   10.0639    0.0000 C   0  0
    9.6288   10.0639    0.0000 C   0  0
    8.9011    9.6471    0.0000 C   0  0
    8.1735   10.0639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012134

> <Synonyms>
LMGL03012134

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24814

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1041    7.3852    0.0000 C   0  0
   21.3832    6.9702    0.0000 C   0  0  1  0  0  0
   20.6627    7.3852    0.0000 C   0  0
   19.9419    6.9702    0.0000 O   0  0
   19.2213    7.3852    0.0000 C   0  0
   19.2213    8.2181    0.0000 O   0  0
   20.9667    6.2496    0.0000 O   0  0
   20.2461    5.8331    0.0000 C   0  0
   20.2461    5.0000    0.0000 O   0  0
   19.5256    6.2496    0.0000 C   0  0
   18.5007    6.9702    0.0000 C   0  0
   22.1041    8.2174    0.0000 O   0  0
   22.6925    8.8059    0.0000 C   0  0
   22.6925    9.6381    0.0000 C   0  0
   23.4132    8.3897    0.0000 O   0  0
   18.7994    5.8331    0.0000 C   0  0
   18.0731    6.2496    0.0000 C   0  0
   17.3468    5.8331    0.0000 C   0  0
   16.6205    6.2496    0.0000 C   0  0
   15.8942    5.8331    0.0000 C   0  0
   15.1680    6.2496    0.0000 C   0  0
   14.4417    5.8331    0.0000 C   0  0
   13.7154    6.2496    0.0000 C   0  0
   12.9891    5.8331    0.0000 C   0  0
   12.2628    6.2496    0.0000 C   0  0
   11.5365    5.8331    0.0000 C   0  0
   10.8103    5.8331    0.0000 C   0  0
   10.0840    6.2496    0.0000 C   0  0
    9.3577    5.8331    0.0000 C   0  0
    8.6314    6.2496    0.0000 C   0  0
    7.9051    5.8331    0.0000 C   0  0
    7.1788    6.2496    0.0000 C   0  0
    6.4526    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7745    7.3852    0.0000 C   0  0
   17.0482    6.9702    0.0000 C   0  0
   16.3219    7.3852    0.0000 C   0  0
   15.5957    6.9702    0.0000 C   0  0
   14.8694    7.3852    0.0000 C   0  0
   14.1431    6.9702    0.0000 C   0  0
   13.4168    7.3852    0.0000 C   0  0
   12.6905    7.3852    0.0000 C   0  0
   11.9642    6.9702    0.0000 C   0  0
   11.2380    7.3852    0.0000 C   0  0
   10.5117    6.9702    0.0000 C   0  0
    9.7854    7.3852    0.0000 C   0  0
    9.0591    6.9702    0.0000 C   0  0
    8.3328    7.3852    0.0000 C   0  0
    7.6065    6.9702    0.0000 C   0  0
    6.8803    7.3852    0.0000 C   0  0
   21.9668   10.0542    0.0000 C   0  0
   21.2405    9.6382    0.0000 C   0  0
   20.5142   10.0542    0.0000 C   0  0
   19.7879    9.6382    0.0000 C   0  0
   19.0616   10.0542    0.0000 C   0  0
   18.3354   10.0542    0.0000 C   0  0
   17.6091    9.6382    0.0000 C   0  0
   16.8828   10.0542    0.0000 C   0  0
   16.1565   10.0542    0.0000 C   0  0
   15.4302    9.6382    0.0000 C   0  0
   14.7039   10.0542    0.0000 C   0  0
   13.9777   10.0542    0.0000 C   0  0
   13.2514    9.6382    0.0000 C   0  0
   12.5251   10.0542    0.0000 C   0  0
   11.7988   10.0542    0.0000 C   0  0
   11.0725    9.6382    0.0000 C   0  0
   10.3462   10.0542    0.0000 C   0  0
    9.6200   10.0542    0.0000 C   0  0
    8.8937    9.6382    0.0000 C   0  0
    8.1674   10.0542    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012135

> <Synonyms>
LMGL03012135

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012135

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24815

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1038    7.3852    0.0000 C   0  0
   21.3830    6.9702    0.0000 C   0  0  1  0  0  0
   20.6625    7.3852    0.0000 C   0  0
   19.9417    6.9702    0.0000 O   0  0
   19.2211    7.3852    0.0000 C   0  0
   19.2211    8.2181    0.0000 O   0  0
   20.9665    6.2496    0.0000 O   0  0
   20.2459    5.8331    0.0000 C   0  0
   20.2459    5.0000    0.0000 O   0  0
   19.5254    6.2496    0.0000 C   0  0
   18.5005    6.9702    0.0000 C   0  0
   22.1038    8.2174    0.0000 O   0  0
   22.6922    8.8059    0.0000 C   0  0
   22.6922    9.6381    0.0000 C   0  0
   23.4129    8.3897    0.0000 O   0  0
   18.7992    5.8331    0.0000 C   0  0
   18.0729    6.2496    0.0000 C   0  0
   17.3466    5.8331    0.0000 C   0  0
   16.6204    6.2496    0.0000 C   0  0
   15.8941    5.8331    0.0000 C   0  0
   15.1678    6.2496    0.0000 C   0  0
   14.4416    5.8331    0.0000 C   0  0
   13.7153    6.2496    0.0000 C   0  0
   12.9890    5.8331    0.0000 C   0  0
   12.2627    6.2496    0.0000 C   0  0
   11.5365    5.8331    0.0000 C   0  0
   10.8102    6.2496    0.0000 C   0  0
   10.0839    5.8331    0.0000 C   0  0
    9.3576    6.2496    0.0000 C   0  0
    8.6314    5.8331    0.0000 C   0  0
    7.9051    6.2496    0.0000 C   0  0
    7.1788    5.8331    0.0000 C   0  0
    6.4525    6.2496    0.0000 C   0  0
    5.7263    5.8331    0.0000 C   0  0
    5.0000    6.2496    0.0000 C   0  0
   17.7743    7.3852    0.0000 C   0  0
   17.0481    6.9702    0.0000 C   0  0
   16.3218    7.3852    0.0000 C   0  0
   15.5955    6.9702    0.0000 C   0  0
   14.8692    7.3852    0.0000 C   0  0
   14.1430    6.9702    0.0000 C   0  0
   13.4167    7.3852    0.0000 C   0  0
   12.6904    7.3852    0.0000 C   0  0
   11.9642    6.9702    0.0000 C   0  0
   11.2379    7.3852    0.0000 C   0  0
   10.5116    7.3852    0.0000 C   0  0
    9.7853    6.9702    0.0000 C   0  0
    9.0591    7.3852    0.0000 C   0  0
    8.3328    6.9702    0.0000 C   0  0
    7.6065    7.3852    0.0000 C   0  0
    6.8802    6.9702    0.0000 C   0  0
   21.9666   10.0542    0.0000 C   0  0
   21.2403    9.6382    0.0000 C   0  0
   20.5140   10.0542    0.0000 C   0  0
   19.7877    9.6382    0.0000 C   0  0
   19.0615   10.0542    0.0000 C   0  0
   18.3352   10.0542    0.0000 C   0  0
   17.6089    9.6382    0.0000 C   0  0
   16.8826   10.0542    0.0000 C   0  0
   16.1564   10.0542    0.0000 C   0  0
   15.4301    9.6382    0.0000 C   0  0
   14.7038   10.0542    0.0000 C   0  0
   13.9775   10.0542    0.0000 C   0  0
   13.2513    9.6382    0.0000 C   0  0
   12.5250   10.0542    0.0000 C   0  0
   11.7987   10.0542    0.0000 C   0  0
   11.0725    9.6382    0.0000 C   0  0
   10.3462   10.0542    0.0000 C   0  0
    9.6199   10.0542    0.0000 C   0  0
    8.8936    9.6382    0.0000 C   0  0
    8.1674   10.0542    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012136

> <Synonyms>
LMGL03012136

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012136

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24816

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.4124    7.3903    0.0000 C   0  0
   20.6900    6.9744    0.0000 C   0  0  1  0  0  0
   19.9679    7.3903    0.0000 C   0  0
   19.2456    6.9744    0.0000 O   0  0
   18.5235    7.3903    0.0000 C   0  0
   18.5235    8.2249    0.0000 O   0  0
   20.2726    6.2522    0.0000 O   0  0
   19.5505    5.8349    0.0000 C   0  0
   19.5505    5.0000    0.0000 O   0  0
   18.8284    6.2522    0.0000 C   0  0
   17.8014    6.9744    0.0000 C   0  0
   21.4124    8.2242    0.0000 O   0  0
   22.0020    8.8140    0.0000 C   0  0
   22.0020    9.6479    0.0000 C   0  0
   22.7242    8.3969    0.0000 O   0  0
   18.1007    5.8349    0.0000 C   0  0
   17.3729    6.2522    0.0000 C   0  0
   16.6451    5.8349    0.0000 C   0  0
   15.9172    6.2522    0.0000 C   0  0
   15.1894    5.8349    0.0000 C   0  0
   14.4616    6.2522    0.0000 C   0  0
   13.7338    5.8349    0.0000 C   0  0
   13.0060    6.2522    0.0000 C   0  0
   12.2782    5.8349    0.0000 C   0  0
   11.5503    6.2522    0.0000 C   0  0
   10.8225    5.8349    0.0000 C   0  0
   10.0947    6.2522    0.0000 C   0  0
    9.3669    5.8349    0.0000 C   0  0
    8.6391    6.2522    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1834    6.2522    0.0000 C   0  0
    6.4556    5.8349    0.0000 C   0  0
    5.7278    6.2522    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.0737    7.3903    0.0000 C   0  0
   16.3458    6.9744    0.0000 C   0  0
   15.6180    7.3903    0.0000 C   0  0
   14.8902    6.9744    0.0000 C   0  0
   14.1624    7.3903    0.0000 C   0  0
   13.4346    6.9744    0.0000 C   0  0
   12.7068    7.3903    0.0000 C   0  0
   11.9790    7.3903    0.0000 C   0  0
   11.2511    6.9744    0.0000 C   0  0
   10.5233    7.3903    0.0000 C   0  0
    9.7955    7.3903    0.0000 C   0  0
    9.0677    6.9744    0.0000 C   0  0
    8.3399    7.3903    0.0000 C   0  0
    7.6121    7.3903    0.0000 C   0  0
    6.8842    6.9744    0.0000 C   0  0
    6.1564    7.3903    0.0000 C   0  0
   21.2748   10.0649    0.0000 C   0  0
   20.5470    9.6480    0.0000 C   0  0
   19.8191   10.0649    0.0000 C   0  0
   19.0913    9.6480    0.0000 C   0  0
   18.3635   10.0649    0.0000 C   0  0
   17.6357   10.0649    0.0000 C   0  0
   16.9079    9.6480    0.0000 C   0  0
   16.1801   10.0649    0.0000 C   0  0
   15.4523   10.0649    0.0000 C   0  0
   14.7244    9.6480    0.0000 C   0  0
   13.9966   10.0649    0.0000 C   0  0
   13.2688   10.0649    0.0000 C   0  0
   12.5410    9.6480    0.0000 C   0  0
   11.8132   10.0649    0.0000 C   0  0
   11.0854   10.0649    0.0000 C   0  0
   10.3575    9.6480    0.0000 C   0  0
    9.6297   10.0649    0.0000 C   0  0
    8.9019   10.0649    0.0000 C   0  0
    8.1741    9.6480    0.0000 C   0  0
    7.4463   10.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012137

> <Synonyms>
LMGL03012137

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24817

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0464    7.3996    0.0000 C   0  0
   20.3212    6.9821    0.0000 C   0  0  1  0  0  0
   19.5963    7.3996    0.0000 C   0  0
   18.8711    6.9821    0.0000 O   0  0
   18.1462    7.3996    0.0000 C   0  0
   18.1462    8.2376    0.0000 O   0  0
   19.9022    6.2572    0.0000 O   0  0
   19.1772    5.8381    0.0000 C   0  0
   19.1772    5.0000    0.0000 O   0  0
   18.4523    6.2572    0.0000 C   0  0
   17.4213    6.9821    0.0000 C   0  0
   21.0464    8.2369    0.0000 O   0  0
   21.6383    8.8289    0.0000 C   0  0
   21.6383    9.6661    0.0000 C   0  0
   22.3634    8.4102    0.0000 O   0  0
   17.7217    5.8381    0.0000 C   0  0
   16.9911    6.2572    0.0000 C   0  0
   16.2604    5.8381    0.0000 C   0  0
   15.5297    5.8381    0.0000 C   0  0
   14.7991    6.2572    0.0000 C   0  0
   14.0684    5.8381    0.0000 C   0  0
   13.3377    5.8381    0.0000 C   0  0
   12.6071    6.2572    0.0000 C   0  0
   11.8764    5.8381    0.0000 C   0  0
   11.1457    5.8381    0.0000 C   0  0
   10.4151    6.2572    0.0000 C   0  0
    9.6844    5.8381    0.0000 C   0  0
    8.9537    5.8381    0.0000 C   0  0
    8.2231    6.2572    0.0000 C   0  0
    7.4924    5.8381    0.0000 C   0  0
    6.7617    5.8381    0.0000 C   0  0
    6.0311    6.2572    0.0000 C   0  0
    5.3004    5.8381    0.0000 C   0  0
   16.6907    7.3996    0.0000 C   0  0
   15.9600    6.9821    0.0000 C   0  0
   15.2294    7.3996    0.0000 C   0  0
   14.4987    6.9821    0.0000 C   0  0
   13.7680    7.3996    0.0000 C   0  0
   13.0373    6.9821    0.0000 C   0  0
   12.3067    7.3996    0.0000 C   0  0
   11.5760    6.9821    0.0000 C   0  0
   10.8453    7.3996    0.0000 C   0  0
   10.1147    6.9821    0.0000 C   0  0
    9.3840    7.3996    0.0000 C   0  0
    8.6533    6.9821    0.0000 C   0  0
    7.9227    7.3996    0.0000 C   0  0
    7.1920    6.9821    0.0000 C   0  0
    6.4613    7.3996    0.0000 C   0  0
    5.7307    6.9821    0.0000 C   0  0
    5.0000    7.3996    0.0000 C   0  0
   20.9083   10.0847    0.0000 C   0  0
   20.1776    9.6662    0.0000 C   0  0
   19.4469   10.0847    0.0000 C   0  0
   18.7163    9.6662    0.0000 C   0  0
   17.9856   10.0847    0.0000 C   0  0
   17.2549   10.0847    0.0000 C   0  0
   16.5243    9.6662    0.0000 C   0  0
   15.7936   10.0847    0.0000 C   0  0
   15.0629   10.0847    0.0000 C   0  0
   14.3323    9.6662    0.0000 C   0  0
   13.6016   10.0847    0.0000 C   0  0
   12.8709   10.0847    0.0000 C   0  0
   12.1403    9.6662    0.0000 C   0  0
   11.4096   10.0847    0.0000 C   0  0
   10.6789   10.0847    0.0000 C   0  0
    9.9482    9.6662    0.0000 C   0  0
    9.2176   10.0847    0.0000 C   0  0
    8.4869   10.0847    0.0000 C   0  0
    7.7562    9.6662    0.0000 C   0  0
    7.0256   10.0847    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012138

> <Synonyms>
LMGL03012138

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012138

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24818

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7404    7.3944    0.0000 C   0  0
   21.0168    6.9778    0.0000 C   0  0  1  0  0  0
   20.2935    7.3944    0.0000 C   0  0
   19.5699    6.9778    0.0000 O   0  0
   18.8466    7.3944    0.0000 C   0  0
   18.8466    8.2305    0.0000 O   0  0
   20.5987    6.2544    0.0000 O   0  0
   19.8753    5.8363    0.0000 C   0  0
   19.8753    5.0000    0.0000 O   0  0
   19.1520    6.2544    0.0000 C   0  0
   18.1232    6.9778    0.0000 C   0  0
   21.7404    8.2298    0.0000 O   0  0
   22.3311    8.8205    0.0000 C   0  0
   22.3311    9.6559    0.0000 C   0  0
   23.0546    8.4027    0.0000 O   0  0
   18.4230    5.8363    0.0000 C   0  0
   17.6940    6.2544    0.0000 C   0  0
   16.9649    5.8363    0.0000 C   0  0
   16.2358    5.8363    0.0000 C   0  0
   15.5068    6.2544    0.0000 C   0  0
   14.7777    5.8363    0.0000 C   0  0
   14.0486    5.8363    0.0000 C   0  0
   13.3195    6.2544    0.0000 C   0  0
   12.5905    5.8363    0.0000 C   0  0
   11.8614    5.8363    0.0000 C   0  0
   11.1323    6.2544    0.0000 C   0  0
   10.4032    5.8363    0.0000 C   0  0
    9.6742    5.8363    0.0000 C   0  0
    8.9451    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7579    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3942    7.3944    0.0000 C   0  0
   16.6652    6.9778    0.0000 C   0  0
   15.9361    7.3944    0.0000 C   0  0
   15.2070    6.9778    0.0000 C   0  0
   14.4779    7.3944    0.0000 C   0  0
   13.7489    6.9778    0.0000 C   0  0
   13.0198    7.3944    0.0000 C   0  0
   12.2907    6.9778    0.0000 C   0  0
   11.5617    7.3944    0.0000 C   0  0
   10.8326    6.9778    0.0000 C   0  0
   10.1035    7.3944    0.0000 C   0  0
    9.3744    6.9778    0.0000 C   0  0
    8.6454    7.3944    0.0000 C   0  0
    7.9163    6.9778    0.0000 C   0  0
    7.1872    7.3944    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3944    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6026   10.0736    0.0000 C   0  0
   20.8735    9.6560    0.0000 C   0  0
   20.1445   10.0736    0.0000 C   0  0
   19.4154    9.6560    0.0000 C   0  0
   18.6863   10.0736    0.0000 C   0  0
   17.9572   10.0736    0.0000 C   0  0
   17.2282    9.6560    0.0000 C   0  0
   16.4991   10.0736    0.0000 C   0  0
   15.7700   10.0736    0.0000 C   0  0
   15.0410    9.6560    0.0000 C   0  0
   14.3119   10.0736    0.0000 C   0  0
   13.5828   10.0736    0.0000 C   0  0
   12.8537    9.6560    0.0000 C   0  0
   12.1247   10.0736    0.0000 C   0  0
   11.3956   10.0736    0.0000 C   0  0
   10.6665    9.6560    0.0000 C   0  0
    9.9374   10.0736    0.0000 C   0  0
    9.2084   10.0736    0.0000 C   0  0
    8.4793    9.6560    0.0000 C   0  0
    7.7502   10.0736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012139

> <Synonyms>
LMGL03012139

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012139

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24819

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7402    7.3944    0.0000 C   0  0
   21.0166    6.9778    0.0000 C   0  0  1  0  0  0
   20.2933    7.3944    0.0000 C   0  0
   19.5697    6.9778    0.0000 O   0  0
   18.8464    7.3944    0.0000 C   0  0
   18.8464    8.2305    0.0000 O   0  0
   20.5985    6.2544    0.0000 O   0  0
   19.8751    5.8363    0.0000 C   0  0
   19.8751    5.0000    0.0000 O   0  0
   19.1518    6.2544    0.0000 C   0  0
   18.1230    6.9778    0.0000 C   0  0
   21.7402    8.2298    0.0000 O   0  0
   22.3309    8.8205    0.0000 C   0  0
   22.3309    9.6559    0.0000 C   0  0
   23.0543    8.4027    0.0000 O   0  0
   18.4229    5.8363    0.0000 C   0  0
   17.6938    6.2544    0.0000 C   0  0
   16.9647    5.8363    0.0000 C   0  0
   16.2357    6.2544    0.0000 C   0  0
   15.5066    5.8363    0.0000 C   0  0
   14.7776    6.2544    0.0000 C   0  0
   14.0485    6.2544    0.0000 C   0  0
   13.3194    5.8363    0.0000 C   0  0
   12.5904    6.2544    0.0000 C   0  0
   11.8613    6.2544    0.0000 C   0  0
   11.1322    5.8363    0.0000 C   0  0
   10.4032    6.2544    0.0000 C   0  0
    9.6741    6.2544    0.0000 C   0  0
    8.9450    5.8363    0.0000 C   0  0
    8.2160    6.2544    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7579    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3941    7.3944    0.0000 C   0  0
   16.6650    6.9778    0.0000 C   0  0
   15.9360    7.3944    0.0000 C   0  0
   15.2069    6.9778    0.0000 C   0  0
   14.4778    7.3944    0.0000 C   0  0
   13.7488    6.9778    0.0000 C   0  0
   13.0197    7.3944    0.0000 C   0  0
   12.2906    6.9778    0.0000 C   0  0
   11.5616    7.3944    0.0000 C   0  0
   10.8325    7.3944    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3744    7.3944    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9163    7.3944    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3944    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3944    0.0000 C   0  0
   21.6024   10.0736    0.0000 C   0  0
   20.8733    9.6560    0.0000 C   0  0
   20.1443   10.0736    0.0000 C   0  0
   19.4152    9.6560    0.0000 C   0  0
   18.6861   10.0736    0.0000 C   0  0
   17.9571   10.0736    0.0000 C   0  0
   17.2280    9.6560    0.0000 C   0  0
   16.4990   10.0736    0.0000 C   0  0
   15.7699   10.0736    0.0000 C   0  0
   15.0408    9.6560    0.0000 C   0  0
   14.3118   10.0736    0.0000 C   0  0
   13.5827   10.0736    0.0000 C   0  0
   12.8536    9.6560    0.0000 C   0  0
   12.1246   10.0736    0.0000 C   0  0
   11.3955   10.0736    0.0000 C   0  0
   10.6664    9.6560    0.0000 C   0  0
    9.9374   10.0736    0.0000 C   0  0
    9.2083   10.0736    0.0000 C   0  0
    8.4793    9.6560    0.0000 C   0  0
    7.7502   10.0736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012140

> <Synonyms>
LMGL03012140

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012140

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24820

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7400    7.3943    0.0000 C   0  0
   21.0164    6.9778    0.0000 C   0  0  1  0  0  0
   20.2931    7.3943    0.0000 C   0  0
   19.5695    6.9778    0.0000 O   0  0
   18.8463    7.3943    0.0000 C   0  0
   18.8463    8.2304    0.0000 O   0  0
   20.5983    6.2544    0.0000 O   0  0
   19.8749    5.8363    0.0000 C   0  0
   19.8749    5.0000    0.0000 O   0  0
   19.1516    6.2544    0.0000 C   0  0
   18.1229    6.9778    0.0000 C   0  0
   21.7400    8.2297    0.0000 O   0  0
   22.3306    8.8204    0.0000 C   0  0
   22.3306    9.6558    0.0000 C   0  0
   23.0541    8.4027    0.0000 O   0  0
   18.4227    5.8363    0.0000 C   0  0
   17.6936    6.2544    0.0000 C   0  0
   16.9646    5.8363    0.0000 C   0  0
   16.2355    6.2544    0.0000 C   0  0
   15.5065    5.8363    0.0000 C   0  0
   14.7774    6.2544    0.0000 C   0  0
   14.0484    5.8363    0.0000 C   0  0
   13.3193    6.2544    0.0000 C   0  0
   12.5903    5.8363    0.0000 C   0  0
   11.8612    5.8363    0.0000 C   0  0
   11.1322    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6740    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2159    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7578    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3939    7.3943    0.0000 C   0  0
   16.6649    6.9778    0.0000 C   0  0
   15.9358    7.3943    0.0000 C   0  0
   15.2068    6.9778    0.0000 C   0  0
   14.4777    7.3943    0.0000 C   0  0
   13.7486    6.9778    0.0000 C   0  0
   13.0196    7.3943    0.0000 C   0  0
   12.2905    6.9778    0.0000 C   0  0
   11.5615    7.3943    0.0000 C   0  0
   10.8324    7.3943    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3743    7.3943    0.0000 C   0  0
    8.6453    7.3943    0.0000 C   0  0
    7.9162    6.9778    0.0000 C   0  0
    7.1872    7.3943    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3943    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6022   10.0735    0.0000 C   0  0
   20.8731    9.6559    0.0000 C   0  0
   20.1441   10.0735    0.0000 C   0  0
   19.4150    9.6559    0.0000 C   0  0
   18.6860   10.0735    0.0000 C   0  0
   17.9569   10.0735    0.0000 C   0  0
   17.2279    9.6559    0.0000 C   0  0
   16.4988   10.0735    0.0000 C   0  0
   15.7697   10.0735    0.0000 C   0  0
   15.0407    9.6559    0.0000 C   0  0
   14.3116   10.0735    0.0000 C   0  0
   13.5826   10.0735    0.0000 C   0  0
   12.8535    9.6559    0.0000 C   0  0
   12.1245   10.0735    0.0000 C   0  0
   11.3954   10.0735    0.0000 C   0  0
   10.6664    9.6559    0.0000 C   0  0
    9.9373   10.0735    0.0000 C   0  0
    9.2083   10.0735    0.0000 C   0  0
    8.4792    9.6559    0.0000 C   0  0
    7.7502   10.0735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012141

> <Synonyms>
LMGL03012141

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012141

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24821

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2796    7.4097    0.0000 C   0  0
   21.5513    6.9905    0.0000 C   0  0  1  0  0  0
   20.8234    7.4097    0.0000 C   0  0
   20.0952    6.9905    0.0000 O   0  0
   19.3673    7.4097    0.0000 C   0  0
   19.3673    8.2512    0.0000 O   0  0
   21.1306    6.2624    0.0000 O   0  0
   20.4025    5.8417    0.0000 C   0  0
   20.4025    5.0000    0.0000 O   0  0
   19.6746    6.2624    0.0000 C   0  0
   18.6392    6.9905    0.0000 C   0  0
   22.2796    8.2505    0.0000 O   0  0
   22.8740    8.8450    0.0000 C   0  0
   22.8740    9.6857    0.0000 C   0  0
   23.6021    8.4245    0.0000 O   0  0
   18.9410    5.8417    0.0000 C   0  0
   18.2072    6.2624    0.0000 C   0  0
   17.4735    6.2624    0.0000 C   0  0
   16.7398    5.8417    0.0000 C   0  0
   16.0060    6.2624    0.0000 C   0  0
   15.2723    6.2624    0.0000 C   0  0
   14.5386    5.8417    0.0000 C   0  0
   13.8048    6.2624    0.0000 C   0  0
   13.0711    6.2624    0.0000 C   0  0
   12.3374    5.8417    0.0000 C   0  0
   11.6036    6.2624    0.0000 C   0  0
   10.8699    6.2624    0.0000 C   0  0
   10.1362    5.8417    0.0000 C   0  0
    9.4024    6.2624    0.0000 C   0  0
    8.6687    6.2624    0.0000 C   0  0
    7.9349    5.8417    0.0000 C   0  0
    7.2012    6.2624    0.0000 C   0  0
    6.4675    6.2624    0.0000 C   0  0
    5.7337    5.8417    0.0000 C   0  0
    5.0000    6.2624    0.0000 C   0  0
   17.9056    7.4097    0.0000 C   0  0
   17.1719    6.9905    0.0000 C   0  0
   16.4381    7.4097    0.0000 C   0  0
   15.7044    6.9905    0.0000 C   0  0
   14.9707    7.4097    0.0000 C   0  0
   14.2369    6.9905    0.0000 C   0  0
   13.5032    7.4097    0.0000 C   0  0
   12.7694    6.9905    0.0000 C   0  0
   12.0357    7.4097    0.0000 C   0  0
   11.3020    6.9905    0.0000 C   0  0
   10.5682    7.4097    0.0000 C   0  0
    9.8345    6.9905    0.0000 C   0  0
    9.1008    7.4097    0.0000 C   0  0
    8.3670    6.9905    0.0000 C   0  0
   22.1409   10.1061    0.0000 C   0  0
   21.4071    9.6858    0.0000 C   0  0
   20.6734    9.6858    0.0000 C   0  0
   19.9397   10.1061    0.0000 C   0  0
   19.2059    9.6858    0.0000 C   0  0
   18.4722    9.6858    0.0000 C   0  0
   17.7385   10.1061    0.0000 C   0  0
   17.0047    9.6858    0.0000 C   0  0
   16.2710    9.6858    0.0000 C   0  0
   15.5373   10.1061    0.0000 C   0  0
   14.8035    9.6858    0.0000 C   0  0
   14.0698    9.6858    0.0000 C   0  0
   13.3361   10.1061    0.0000 C   0  0
   12.6023    9.6858    0.0000 C   0  0
   11.8686    9.6858    0.0000 C   0  0
   11.1348   10.1061    0.0000 C   0  0
   10.4011    9.6858    0.0000 C   0  0
    9.6674    9.6858    0.0000 C   0  0
    8.9336   10.1061    0.0000 C   0  0
    8.1999    9.6858    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012142

> <Synonyms>
LMGL03012142

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012142

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24822

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.2794    7.4097    0.0000 C   0  0
   21.5511    6.9904    0.0000 C   0  0  1  0  0  0
   20.8232    7.4097    0.0000 C   0  0
   20.0950    6.9904    0.0000 O   0  0
   19.3671    7.4097    0.0000 C   0  0
   19.3671    8.2511    0.0000 O   0  0
   21.1304    6.2624    0.0000 O   0  0
   20.4023    5.8416    0.0000 C   0  0
   20.4023    5.0000    0.0000 O   0  0
   19.6744    6.2624    0.0000 C   0  0
   18.6390    6.9904    0.0000 C   0  0
   22.2794    8.2504    0.0000 O   0  0
   22.8738    8.8449    0.0000 C   0  0
   22.8738    9.6857    0.0000 C   0  0
   23.6019    8.4245    0.0000 O   0  0
   18.9408    5.8416    0.0000 C   0  0
   18.2071    6.2624    0.0000 C   0  0
   17.4733    5.8416    0.0000 C   0  0
   16.7396    6.2624    0.0000 C   0  0
   16.0059    5.8416    0.0000 C   0  0
   15.2722    5.8416    0.0000 C   0  0
   14.5384    6.2624    0.0000 C   0  0
   13.8047    5.8416    0.0000 C   0  0
   13.0710    5.8416    0.0000 C   0  0
   12.3373    6.2624    0.0000 C   0  0
   11.6035    5.8416    0.0000 C   0  0
   10.8698    5.8416    0.0000 C   0  0
   10.1361    6.2624    0.0000 C   0  0
    9.4024    5.8416    0.0000 C   0  0
    8.6686    5.8416    0.0000 C   0  0
    7.9349    6.2624    0.0000 C   0  0
    7.2012    5.8416    0.0000 C   0  0
    6.4675    5.8416    0.0000 C   0  0
    5.7337    6.2624    0.0000 C   0  0
    5.0000    5.8416    0.0000 C   0  0
   17.9054    7.4097    0.0000 C   0  0
   17.1717    6.9904    0.0000 C   0  0
   16.4380    7.4097    0.0000 C   0  0
   15.7042    6.9904    0.0000 C   0  0
   14.9705    7.4097    0.0000 C   0  0
   14.2368    6.9904    0.0000 C   0  0
   13.5031    7.4097    0.0000 C   0  0
   12.7693    7.4097    0.0000 C   0  0
   12.0356    6.9904    0.0000 C   0  0
   11.3019    7.4097    0.0000 C   0  0
   10.5682    6.9904    0.0000 C   0  0
    9.8344    7.4097    0.0000 C   0  0
    9.1007    6.9904    0.0000 C   0  0
    8.3670    7.4097    0.0000 C   0  0
   22.1407   10.1060    0.0000 C   0  0
   21.4069    9.6858    0.0000 C   0  0
   20.6732    9.6858    0.0000 C   0  0
   19.9395   10.1060    0.0000 C   0  0
   19.2058    9.6858    0.0000 C   0  0
   18.4720    9.6858    0.0000 C   0  0
   17.7383   10.1060    0.0000 C   0  0
   17.0046    9.6858    0.0000 C   0  0
   16.2708    9.6858    0.0000 C   0  0
   15.5371   10.1060    0.0000 C   0  0
   14.8034    9.6858    0.0000 C   0  0
   14.0697    9.6858    0.0000 C   0  0
   13.3359   10.1060    0.0000 C   0  0
   12.6022    9.6858    0.0000 C   0  0
   11.8685    9.6858    0.0000 C   0  0
   11.1348   10.1060    0.0000 C   0  0
   10.4010    9.6858    0.0000 C   0  0
    9.6673    9.6858    0.0000 C   0  0
    8.9336   10.1060    0.0000 C   0  0
    8.1999    9.6858    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012143

> <Synonyms>
LMGL03012143

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012143

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24823

> <Molecular_Formula>
C63H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.73634

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2068    7.3996    0.0000 C   0  0
   21.4816    6.9821    0.0000 C   0  0  1  0  0  0
   20.7568    7.3996    0.0000 C   0  0
   20.0316    6.9821    0.0000 O   0  0
   19.3068    7.3996    0.0000 C   0  0
   19.3068    8.2375    0.0000 O   0  0
   21.0626    6.2571    0.0000 O   0  0
   20.3377    5.8381    0.0000 C   0  0
   20.3377    5.0000    0.0000 O   0  0
   19.6128    6.2571    0.0000 C   0  0
   18.5818    6.9821    0.0000 C   0  0
   22.2068    8.2368    0.0000 O   0  0
   22.7987    8.8288    0.0000 C   0  0
   22.7987    9.6660    0.0000 C   0  0
   23.5238    8.4101    0.0000 O   0  0
   18.8823    5.8381    0.0000 C   0  0
   18.1516    6.2571    0.0000 C   0  0
   17.4210    5.8381    0.0000 C   0  0
   16.6903    6.2571    0.0000 C   0  0
   15.9597    5.8381    0.0000 C   0  0
   15.2290    5.8381    0.0000 C   0  0
   14.4984    6.2571    0.0000 C   0  0
   13.7677    5.8381    0.0000 C   0  0
   13.0371    5.8381    0.0000 C   0  0
   12.3065    6.2571    0.0000 C   0  0
   11.5758    5.8381    0.0000 C   0  0
   10.8452    5.8381    0.0000 C   0  0
   10.1145    6.2571    0.0000 C   0  0
    9.3839    5.8381    0.0000 C   0  0
    8.6532    5.8381    0.0000 C   0  0
    7.9226    6.2571    0.0000 C   0  0
    7.1919    5.8381    0.0000 C   0  0
    6.4613    6.2571    0.0000 C   0  0
    5.7306    5.8381    0.0000 C   0  0
    5.0000    6.2571    0.0000 C   0  0
   17.8512    7.3996    0.0000 C   0  0
   17.1206    6.9821    0.0000 C   0  0
   16.3900    7.3996    0.0000 C   0  0
   15.6593    6.9821    0.0000 C   0  0
   14.9287    7.3996    0.0000 C   0  0
   14.1980    6.9821    0.0000 C   0  0
   13.4674    7.3996    0.0000 C   0  0
   12.7367    6.9821    0.0000 C   0  0
   12.0061    7.3996    0.0000 C   0  0
   11.2754    6.9821    0.0000 C   0  0
   10.5448    7.3996    0.0000 C   0  0
    9.8141    6.9821    0.0000 C   0  0
    9.0835    7.3996    0.0000 C   0  0
    8.3529    6.9821    0.0000 C   0  0
    7.6222    7.3996    0.0000 C   0  0
   22.0687   10.0846    0.0000 C   0  0
   21.3380    9.6661    0.0000 C   0  0
   20.6074    9.6661    0.0000 C   0  0
   19.8768   10.0846    0.0000 C   0  0
   19.1461    9.6661    0.0000 C   0  0
   18.4155    9.6661    0.0000 C   0  0
   17.6848   10.0846    0.0000 C   0  0
   16.9542    9.6661    0.0000 C   0  0
   16.2235    9.6661    0.0000 C   0  0
   15.4929   10.0846    0.0000 C   0  0
   14.7622    9.6661    0.0000 C   0  0
   14.0316    9.6661    0.0000 C   0  0
   13.3009   10.0846    0.0000 C   0  0
   12.5703    9.6661    0.0000 C   0  0
   11.8397    9.6661    0.0000 C   0  0
   11.1090   10.0846    0.0000 C   0  0
   10.3784    9.6661    0.0000 C   0  0
    9.6477    9.6661    0.0000 C   0  0
    8.9171   10.0846    0.0000 C   0  0
    8.1864    9.6661    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012144

> <Synonyms>
LMGL03012144

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012144

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24824

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.1734    7.3949    0.0000 C   0  0
   21.4496    6.9782    0.0000 C   0  0  1  0  0  0
   20.7262    7.3949    0.0000 C   0  0
   20.0024    6.9782    0.0000 O   0  0
   19.2790    7.3949    0.0000 C   0  0
   19.2790    8.2312    0.0000 O   0  0
   21.0314    6.2547    0.0000 O   0  0
   20.3079    5.8365    0.0000 C   0  0
   20.3079    5.0000    0.0000 O   0  0
   19.5844    6.2547    0.0000 C   0  0
   18.5554    6.9782    0.0000 C   0  0
   22.1734    8.2305    0.0000 O   0  0
   22.7642    8.8214    0.0000 C   0  0
   22.7642    9.6569    0.0000 C   0  0
   23.4878    8.4035    0.0000 O   0  0
   18.8553    5.8365    0.0000 C   0  0
   18.1261    6.2547    0.0000 C   0  0
   17.3969    5.8365    0.0000 C   0  0
   16.6676    6.2547    0.0000 C   0  0
   15.9384    5.8365    0.0000 C   0  0
   15.2092    6.2547    0.0000 C   0  0
   14.4799    5.8365    0.0000 C   0  0
   13.7507    6.2547    0.0000 C   0  0
   13.0215    5.8365    0.0000 C   0  0
   12.2923    6.2547    0.0000 C   0  0
   11.5630    5.8365    0.0000 C   0  0
   10.8338    5.8365    0.0000 C   0  0
   10.1046    6.2547    0.0000 C   0  0
    9.3754    5.8365    0.0000 C   0  0
    8.6461    5.8365    0.0000 C   0  0
    7.9169    6.2547    0.0000 C   0  0
    7.1877    5.8365    0.0000 C   0  0
    6.4585    6.2547    0.0000 C   0  0
    5.7292    5.8365    0.0000 C   0  0
    5.0000    6.2547    0.0000 C   0  0
   17.8263    7.3949    0.0000 C   0  0
   17.0971    6.9782    0.0000 C   0  0
   16.3678    7.3949    0.0000 C   0  0
   15.6386    6.9782    0.0000 C   0  0
   14.9094    7.3949    0.0000 C   0  0
   14.1802    6.9782    0.0000 C   0  0
   13.4509    7.3949    0.0000 C   0  0
   12.7217    7.3949    0.0000 C   0  0
   11.9925    6.9782    0.0000 C   0  0
   11.2632    7.3949    0.0000 C   0  0
   10.5340    6.9782    0.0000 C   0  0
    9.8048    7.3949    0.0000 C   0  0
    9.0756    6.9782    0.0000 C   0  0
    8.3463    7.3949    0.0000 C   0  0
    7.6171    6.9782    0.0000 C   0  0
   22.0355   10.0747    0.0000 C   0  0
   21.3063    9.6570    0.0000 C   0  0
   20.5771    9.6570    0.0000 C   0  0
   19.8479   10.0747    0.0000 C   0  0
   19.1186    9.6570    0.0000 C   0  0
   18.3894    9.6570    0.0000 C   0  0
   17.6602   10.0747    0.0000 C   0  0
   16.9310    9.6570    0.0000 C   0  0
   16.2017    9.6570    0.0000 C   0  0
   15.4725   10.0747    0.0000 C   0  0
   14.7433    9.6570    0.0000 C   0  0
   14.0141    9.6570    0.0000 C   0  0
   13.2848   10.0747    0.0000 C   0  0
   12.5556    9.6570    0.0000 C   0  0
   11.8264    9.6570    0.0000 C   0  0
   11.0971   10.0747    0.0000 C   0  0
   10.3679    9.6570    0.0000 C   0  0
    9.6387    9.6570    0.0000 C   0  0
    8.9095   10.0747    0.0000 C   0  0
    8.1802    9.6570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012145

> <Synonyms>
LMGL03012145

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012145

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24825

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2397    7.4041    0.0000 C   0  0
   21.5131    6.9859    0.0000 C   0  0  1  0  0  0
   20.7869    7.4041    0.0000 C   0  0
   20.0603    6.9859    0.0000 O   0  0
   19.3341    7.4041    0.0000 C   0  0
   19.3341    8.2437    0.0000 O   0  0
   21.0933    6.2595    0.0000 O   0  0
   20.3670    5.8397    0.0000 C   0  0
   20.3670    5.0000    0.0000 O   0  0
   19.6407    6.2595    0.0000 C   0  0
   18.6077    6.9859    0.0000 C   0  0
   22.2397    8.2429    0.0000 O   0  0
   22.8327    8.8361    0.0000 C   0  0
   22.8327    9.6749    0.0000 C   0  0
   23.5592    8.4166    0.0000 O   0  0
   18.9088    5.8397    0.0000 C   0  0
   18.1767    6.2595    0.0000 C   0  0
   17.4447    5.8397    0.0000 C   0  0
   16.7127    6.2595    0.0000 C   0  0
   15.9806    5.8397    0.0000 C   0  0
   15.2486    6.2595    0.0000 C   0  0
   14.5165    5.8397    0.0000 C   0  0
   13.7845    6.2595    0.0000 C   0  0
   13.0525    6.2595    0.0000 C   0  0
   12.3204    5.8397    0.0000 C   0  0
   11.5884    6.2595    0.0000 C   0  0
   10.8563    6.2595    0.0000 C   0  0
   10.1243    5.8397    0.0000 C   0  0
    9.3922    6.2595    0.0000 C   0  0
    8.6602    6.2595    0.0000 C   0  0
    7.9282    5.8397    0.0000 C   0  0
    7.1961    6.2595    0.0000 C   0  0
    6.4641    5.8397    0.0000 C   0  0
    5.7320    6.2595    0.0000 C   0  0
    5.0000    5.8397    0.0000 C   0  0
   17.8758    7.4041    0.0000 C   0  0
   17.1438    6.9859    0.0000 C   0  0
   16.4117    7.4041    0.0000 C   0  0
   15.6797    6.9859    0.0000 C   0  0
   14.9476    7.4041    0.0000 C   0  0
   14.2156    6.9859    0.0000 C   0  0
   13.4835    7.4041    0.0000 C   0  0
   12.7515    7.4041    0.0000 C   0  0
   12.0195    6.9859    0.0000 C   0  0
   11.2874    7.4041    0.0000 C   0  0
   10.5554    7.4041    0.0000 C   0  0
    9.8233    6.9859    0.0000 C   0  0
    9.0913    7.4041    0.0000 C   0  0
    8.3593    6.9859    0.0000 C   0  0
    7.6272    7.4041    0.0000 C   0  0
   22.1013   10.0943    0.0000 C   0  0
   21.3693    9.6750    0.0000 C   0  0
   20.6372    9.6750    0.0000 C   0  0
   19.9052   10.0943    0.0000 C   0  0
   19.1731    9.6750    0.0000 C   0  0
   18.4411    9.6750    0.0000 C   0  0
   17.7091   10.0943    0.0000 C   0  0
   16.9770    9.6750    0.0000 C   0  0
   16.2450    9.6750    0.0000 C   0  0
   15.5129   10.0943    0.0000 C   0  0
   14.7809    9.6750    0.0000 C   0  0
   14.0488    9.6750    0.0000 C   0  0
   13.3168   10.0943    0.0000 C   0  0
   12.5848    9.6750    0.0000 C   0  0
   11.8527    9.6750    0.0000 C   0  0
   11.1207   10.0943    0.0000 C   0  0
   10.3886    9.6750    0.0000 C   0  0
    9.6566    9.6750    0.0000 C   0  0
    8.9246   10.0943    0.0000 C   0  0
    8.1925    9.6750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012146

> <Synonyms>
LMGL03012146

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012146

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24826

> <Molecular_Formula>
C64H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1042    7.3853    0.0000 C   0  0
   21.3834    6.9703    0.0000 C   0  0  1  0  0  0
   20.6628    7.3853    0.0000 C   0  0
   19.9420    6.9703    0.0000 O   0  0
   19.2214    7.3853    0.0000 C   0  0
   19.2214    8.2182    0.0000 O   0  0
   20.9669    6.2496    0.0000 O   0  0
   20.2462    5.8331    0.0000 C   0  0
   20.2462    5.0000    0.0000 O   0  0
   19.5257    6.2496    0.0000 C   0  0
   18.5008    6.9703    0.0000 C   0  0
   22.1042    8.2175    0.0000 O   0  0
   22.6926    8.8060    0.0000 C   0  0
   22.6926    9.6382    0.0000 C   0  0
   23.4133    8.3898    0.0000 O   0  0
   18.7995    5.8331    0.0000 C   0  0
   18.0732    6.2496    0.0000 C   0  0
   17.3469    5.8331    0.0000 C   0  0
   16.6206    6.2496    0.0000 C   0  0
   15.8943    5.8331    0.0000 C   0  0
   15.1680    6.2496    0.0000 C   0  0
   14.4418    5.8331    0.0000 C   0  0
   13.7155    6.2496    0.0000 C   0  0
   12.9892    5.8331    0.0000 C   0  0
   12.2629    6.2496    0.0000 C   0  0
   11.5366    5.8331    0.0000 C   0  0
   10.8103    5.8331    0.0000 C   0  0
   10.0840    6.2496    0.0000 C   0  0
    9.3577    5.8331    0.0000 C   0  0
    8.6314    6.2496    0.0000 C   0  0
    7.9052    5.8331    0.0000 C   0  0
    7.1789    6.2496    0.0000 C   0  0
    6.4526    5.8331    0.0000 C   0  0
    5.7263    6.2496    0.0000 C   0  0
    5.0000    5.8331    0.0000 C   0  0
   17.7746    7.3853    0.0000 C   0  0
   17.0483    6.9703    0.0000 C   0  0
   16.3220    7.3853    0.0000 C   0  0
   15.5957    6.9703    0.0000 C   0  0
   14.8695    7.3853    0.0000 C   0  0
   14.1432    6.9703    0.0000 C   0  0
   13.4169    7.3853    0.0000 C   0  0
   12.6906    6.9703    0.0000 C   0  0
   11.9643    7.3853    0.0000 C   0  0
   11.2380    6.9703    0.0000 C   0  0
   10.5117    7.3853    0.0000 C   0  0
    9.7854    6.9703    0.0000 C   0  0
    9.0591    7.3853    0.0000 C   0  0
    8.3329    6.9703    0.0000 C   0  0
    7.6066    7.3853    0.0000 C   0  0
    6.8803    6.9703    0.0000 C   0  0
   21.9669   10.0543    0.0000 C   0  0
   21.2406    9.6383    0.0000 C   0  0
   20.5143    9.6383    0.0000 C   0  0
   19.7881   10.0543    0.0000 C   0  0
   19.0618    9.6383    0.0000 C   0  0
   18.3355    9.6383    0.0000 C   0  0
   17.6092   10.0543    0.0000 C   0  0
   16.8829    9.6383    0.0000 C   0  0
   16.1566    9.6383    0.0000 C   0  0
   15.4303   10.0543    0.0000 C   0  0
   14.7040    9.6383    0.0000 C   0  0
   13.9777    9.6383    0.0000 C   0  0
   13.2515   10.0543    0.0000 C   0  0
   12.5252    9.6383    0.0000 C   0  0
   11.7989    9.6383    0.0000 C   0  0
   11.0726   10.0543    0.0000 C   0  0
   10.3463    9.6383    0.0000 C   0  0
    9.6200    9.6383    0.0000 C   0  0
    8.8937   10.0543    0.0000 C   0  0
    8.1674    9.6383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012147

> <Synonyms>
LMGL03012147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012147

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24827

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1040    7.3852    0.0000 C   0  0
   21.3832    6.9702    0.0000 C   0  0  1  0  0  0
   20.6626    7.3852    0.0000 C   0  0
   19.9418    6.9702    0.0000 O   0  0
   19.2213    7.3852    0.0000 C   0  0
   19.2213    8.2181    0.0000 O   0  0
   20.9667    6.2496    0.0000 O   0  0
   20.2460    5.8331    0.0000 C   0  0
   20.2460    5.0000    0.0000 O   0  0
   19.5255    6.2496    0.0000 C   0  0
   18.5006    6.9702    0.0000 C   0  0
   22.1040    8.2174    0.0000 O   0  0
   22.6924    8.8059    0.0000 C   0  0
   22.6924    9.6381    0.0000 C   0  0
   23.4131    8.3897    0.0000 O   0  0
   18.7993    5.8331    0.0000 C   0  0
   18.0730    6.2496    0.0000 C   0  0
   17.3468    5.8331    0.0000 C   0  0
   16.6205    6.2496    0.0000 C   0  0
   15.8942    5.8331    0.0000 C   0  0
   15.1679    6.2496    0.0000 C   0  0
   14.4416    5.8331    0.0000 C   0  0
   13.7154    6.2496    0.0000 C   0  0
   12.9891    5.8331    0.0000 C   0  0
   12.2628    6.2496    0.0000 C   0  0
   11.5365    5.8331    0.0000 C   0  0
   10.8102    6.2496    0.0000 C   0  0
   10.0840    5.8331    0.0000 C   0  0
    9.3577    6.2496    0.0000 C   0  0
    8.6314    5.8331    0.0000 C   0  0
    7.9051    6.2496    0.0000 C   0  0
    7.1788    5.8331    0.0000 C   0  0
    6.4526    6.2496    0.0000 C   0  0
    5.7263    5.8331    0.0000 C   0  0
    5.0000    6.2496    0.0000 C   0  0
   17.7745    7.3852    0.0000 C   0  0
   17.0482    6.9702    0.0000 C   0  0
   16.3219    7.3852    0.0000 C   0  0
   15.5956    6.9702    0.0000 C   0  0
   14.8693    7.3852    0.0000 C   0  0
   14.1431    6.9702    0.0000 C   0  0
   13.4168    7.3852    0.0000 C   0  0
   12.6905    7.3852    0.0000 C   0  0
   11.9642    6.9702    0.0000 C   0  0
   11.2379    7.3852    0.0000 C   0  0
   10.5117    6.9702    0.0000 C   0  0
    9.7854    7.3852    0.0000 C   0  0
    9.0591    6.9702    0.0000 C   0  0
    8.3328    7.3852    0.0000 C   0  0
    7.6065    6.9702    0.0000 C   0  0
    6.8803    7.3852    0.0000 C   0  0
   21.9667   10.0542    0.0000 C   0  0
   21.2404    9.6382    0.0000 C   0  0
   20.5141    9.6382    0.0000 C   0  0
   19.7879   10.0542    0.0000 C   0  0
   19.0616    9.6382    0.0000 C   0  0
   18.3353    9.6382    0.0000 C   0  0
   17.6090   10.0542    0.0000 C   0  0
   16.8827    9.6382    0.0000 C   0  0
   16.1565    9.6382    0.0000 C   0  0
   15.4302   10.0542    0.0000 C   0  0
   14.7039    9.6382    0.0000 C   0  0
   13.9776    9.6382    0.0000 C   0  0
   13.2513   10.0542    0.0000 C   0  0
   12.5251    9.6382    0.0000 C   0  0
   11.7988    9.6382    0.0000 C   0  0
   11.0725   10.0542    0.0000 C   0  0
   10.3462    9.6382    0.0000 C   0  0
    9.6199    9.6382    0.0000 C   0  0
    8.8937   10.0542    0.0000 C   0  0
    8.1674    9.6382    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012148

> <Synonyms>
LMGL03012148

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012148

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24828

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.4125    7.3903    0.0000 C   0  0
   20.6901    6.9744    0.0000 C   0  0  1  0  0  0
   19.9681    7.3903    0.0000 C   0  0
   19.2457    6.9744    0.0000 O   0  0
   18.5237    7.3903    0.0000 C   0  0
   18.5237    8.2250    0.0000 O   0  0
   20.2728    6.2523    0.0000 O   0  0
   19.5506    5.8349    0.0000 C   0  0
   19.5506    5.0000    0.0000 O   0  0
   18.8285    6.2523    0.0000 C   0  0
   17.8015    6.9744    0.0000 C   0  0
   21.4125    8.2243    0.0000 O   0  0
   22.0021    8.8140    0.0000 C   0  0
   22.0021    9.6480    0.0000 C   0  0
   22.7244    8.3969    0.0000 O   0  0
   18.1008    5.8349    0.0000 C   0  0
   17.3730    6.2523    0.0000 C   0  0
   16.6452    5.8349    0.0000 C   0  0
   15.9173    6.2523    0.0000 C   0  0
   15.1895    5.8349    0.0000 C   0  0
   14.4617    6.2523    0.0000 C   0  0
   13.7339    5.8349    0.0000 C   0  0
   13.0060    6.2523    0.0000 C   0  0
   12.2782    5.8349    0.0000 C   0  0
   11.5504    6.2523    0.0000 C   0  0
   10.8226    5.8349    0.0000 C   0  0
   10.0948    6.2523    0.0000 C   0  0
    9.3669    5.8349    0.0000 C   0  0
    8.6391    6.2523    0.0000 C   0  0
    7.9113    5.8349    0.0000 C   0  0
    7.1835    6.2523    0.0000 C   0  0
    6.4556    5.8349    0.0000 C   0  0
    5.7278    6.2523    0.0000 C   0  0
    5.0000    5.8349    0.0000 C   0  0
   17.0738    7.3903    0.0000 C   0  0
   16.3459    6.9744    0.0000 C   0  0
   15.6181    7.3903    0.0000 C   0  0
   14.8903    6.9744    0.0000 C   0  0
   14.1625    7.3903    0.0000 C   0  0
   13.4347    6.9744    0.0000 C   0  0
   12.7068    7.3903    0.0000 C   0  0
   11.9790    7.3903    0.0000 C   0  0
   11.2512    6.9744    0.0000 C   0  0
   10.5234    7.3903    0.0000 C   0  0
    9.7955    7.3903    0.0000 C   0  0
    9.0677    6.9744    0.0000 C   0  0
    8.3399    7.3903    0.0000 C   0  0
    7.6121    6.9744    0.0000 C   0  0
    6.8843    7.3903    0.0000 C   0  0
    6.1564    6.9744    0.0000 C   0  0
   21.2749   10.0649    0.0000 C   0  0
   20.5471    9.6481    0.0000 C   0  0
   19.8193    9.6481    0.0000 C   0  0
   19.0915   10.0649    0.0000 C   0  0
   18.3636    9.6481    0.0000 C   0  0
   17.6358    9.6481    0.0000 C   0  0
   16.9080   10.0649    0.0000 C   0  0
   16.1802    9.6481    0.0000 C   0  0
   15.4523    9.6481    0.0000 C   0  0
   14.7245   10.0649    0.0000 C   0  0
   13.9967    9.6481    0.0000 C   0  0
   13.2689    9.6481    0.0000 C   0  0
   12.5411   10.0649    0.0000 C   0  0
   11.8132    9.6481    0.0000 C   0  0
   11.0854    9.6481    0.0000 C   0  0
   10.3576   10.0649    0.0000 C   0  0
    9.6298    9.6481    0.0000 C   0  0
    8.9019    9.6481    0.0000 C   0  0
    8.1741   10.0649    0.0000 C   0  0
    7.4463    9.6481    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012149

> <Synonyms>
LMGL03012149

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012149

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24829

> <Molecular_Formula>
C64H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.81459

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.8744    7.4192    0.0000 C   0  0
   20.1433    6.9983    0.0000 C   0  0  1  0  0  0
   19.4125    7.4192    0.0000 C   0  0
   18.6814    6.9983    0.0000 O   0  0
   17.9506    7.4192    0.0000 C   0  0
   17.9506    8.2640    0.0000 O   0  0
   19.7209    6.2674    0.0000 O   0  0
   18.9900    5.8450    0.0000 C   0  0
   18.9900    5.0000    0.0000 O   0  0
   18.2592    6.2674    0.0000 C   0  0
   17.2197    6.9983    0.0000 C   0  0
   20.8744    8.2633    0.0000 O   0  0
   21.4712    8.8601    0.0000 C   0  0
   21.4712    9.7042    0.0000 C   0  0
   22.2022    8.4380    0.0000 O   0  0
   17.5227    5.8450    0.0000 C   0  0
   16.7860    6.2674    0.0000 C   0  0
   16.0494    5.8450    0.0000 C   0  0
   15.3128    5.8450    0.0000 C   0  0
   14.5761    6.2674    0.0000 C   0  0
   13.8395    5.8450    0.0000 C   0  0
   13.1029    5.8450    0.0000 C   0  0
   12.3663    6.2674    0.0000 C   0  0
   11.6296    5.8450    0.0000 C   0  0
   10.8930    5.8450    0.0000 C   0  0
   10.1564    6.2674    0.0000 C   0  0
    9.4198    5.8450    0.0000 C   0  0
    8.6831    5.8450    0.0000 C   0  0
    7.9465    6.2674    0.0000 C   0  0
    7.2099    5.8450    0.0000 C   0  0
    6.4733    5.8450    0.0000 C   0  0
    5.7366    6.2674    0.0000 C   0  0
    5.0000    5.8450    0.0000 C   0  0
   16.4832    7.4192    0.0000 C   0  0
   15.7466    6.9983    0.0000 C   0  0
   15.0099    7.4192    0.0000 C   0  0
   14.2733    6.9983    0.0000 C   0  0
   13.5367    7.4192    0.0000 C   0  0
   12.8001    6.9983    0.0000 C   0  0
   12.0634    7.4192    0.0000 C   0  0
   11.3268    7.4192    0.0000 C   0  0
   10.5902    6.9983    0.0000 C   0  0
    9.8536    7.4192    0.0000 C   0  0
    9.1169    7.4192    0.0000 C   0  0
    8.3803    6.9983    0.0000 C   0  0
    7.6437    7.4192    0.0000 C   0  0
    6.9070    7.4192    0.0000 C   0  0
    6.1704    6.9983    0.0000 C   0  0
    5.4338    7.4192    0.0000 C   0  0
   20.7352   10.1262    0.0000 C   0  0
   19.9985    9.7043    0.0000 C   0  0
   19.2619    9.7043    0.0000 C   0  0
   18.5253   10.1262    0.0000 C   0  0
   17.7887    9.7043    0.0000 C   0  0
   17.0520    9.7043    0.0000 C   0  0
   16.3154   10.1262    0.0000 C   0  0
   15.5788    9.7043    0.0000 C   0  0
   14.8422    9.7043    0.0000 C   0  0
   14.1055   10.1262    0.0000 C   0  0
   13.3689    9.7043    0.0000 C   0  0
   12.6323    9.7043    0.0000 C   0  0
   11.8956   10.1262    0.0000 C   0  0
   11.1590    9.7043    0.0000 C   0  0
   10.4224    9.7043    0.0000 C   0  0
    9.6858   10.1262    0.0000 C   0  0
    8.9491    9.7043    0.0000 C   0  0
    8.2125    9.7043    0.0000 C   0  0
    7.4759   10.1262    0.0000 C   0  0
    6.7393    9.7043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012150

> <Synonyms>
LMGL03012150

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012150

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24830

> <Molecular_Formula>
C63H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
946.70504

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0463    7.3996    0.0000 C   0  0
   20.3211    6.9821    0.0000 C   0  0  1  0  0  0
   19.5962    7.3996    0.0000 C   0  0
   18.8711    6.9821    0.0000 O   0  0
   18.1462    7.3996    0.0000 C   0  0
   18.1462    8.2376    0.0000 O   0  0
   19.9021    6.2571    0.0000 O   0  0
   19.1771    5.8381    0.0000 C   0  0
   19.1771    5.0000    0.0000 O   0  0
   18.4522    6.2571    0.0000 C   0  0
   17.4212    6.9821    0.0000 C   0  0
   21.0463    8.2368    0.0000 O   0  0
   21.6383    8.8289    0.0000 C   0  0
   21.6383    9.6661    0.0000 C   0  0
   22.3633    8.4102    0.0000 O   0  0
   17.7217    5.8381    0.0000 C   0  0
   16.9910    6.2571    0.0000 C   0  0
   16.2604    5.8381    0.0000 C   0  0
   15.5297    5.8381    0.0000 C   0  0
   14.7990    6.2571    0.0000 C   0  0
   14.0684    5.8381    0.0000 C   0  0
   13.3377    5.8381    0.0000 C   0  0
   12.6070    6.2571    0.0000 C   0  0
   11.8764    5.8381    0.0000 C   0  0
   11.1457    5.8381    0.0000 C   0  0
   10.4150    6.2571    0.0000 C   0  0
    9.6844    5.8381    0.0000 C   0  0
    8.9537    5.8381    0.0000 C   0  0
    8.2230    6.2571    0.0000 C   0  0
    7.4924    5.8381    0.0000 C   0  0
    6.7617    6.2571    0.0000 C   0  0
    6.0310    5.8381    0.0000 C   0  0
    5.3004    6.2571    0.0000 C   0  0
   16.6906    7.3996    0.0000 C   0  0
   15.9600    6.9821    0.0000 C   0  0
   15.2293    7.3996    0.0000 C   0  0
   14.4986    6.9821    0.0000 C   0  0
   13.7680    7.3996    0.0000 C   0  0
   13.0373    6.9821    0.0000 C   0  0
   12.3066    7.3996    0.0000 C   0  0
   11.5760    6.9821    0.0000 C   0  0
   10.8453    7.3996    0.0000 C   0  0
   10.1147    6.9821    0.0000 C   0  0
    9.3840    7.3996    0.0000 C   0  0
    8.6533    6.9821    0.0000 C   0  0
    7.9227    7.3996    0.0000 C   0  0
    7.1920    6.9821    0.0000 C   0  0
    6.4613    7.3996    0.0000 C   0  0
    5.7307    6.9821    0.0000 C   0  0
    5.0000    7.3996    0.0000 C   0  0
   20.9082   10.0847    0.0000 C   0  0
   20.1775    9.6662    0.0000 C   0  0
   19.4469    9.6662    0.0000 C   0  0
   18.7162   10.0847    0.0000 C   0  0
   17.9855    9.6662    0.0000 C   0  0
   17.2549    9.6662    0.0000 C   0  0
   16.5242   10.0847    0.0000 C   0  0
   15.7935    9.6662    0.0000 C   0  0
   15.0629    9.6662    0.0000 C   0  0
   14.3322   10.0847    0.0000 C   0  0
   13.6015    9.6662    0.0000 C   0  0
   12.8709    9.6662    0.0000 C   0  0
   12.1402   10.0847    0.0000 C   0  0
   11.4096    9.6662    0.0000 C   0  0
   10.6789    9.6662    0.0000 C   0  0
    9.9482   10.0847    0.0000 C   0  0
    9.2176    9.6662    0.0000 C   0  0
    8.4869    9.6662    0.0000 C   0  0
    7.7562   10.0847    0.0000 C   0  0
    7.0256    9.6662    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012151

> <Synonyms>
LMGL03012151

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012151

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24831

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7404    7.3944    0.0000 C   0  0
   21.0168    6.9778    0.0000 C   0  0  1  0  0  0
   20.2935    7.3944    0.0000 C   0  0
   19.5699    6.9778    0.0000 O   0  0
   18.8466    7.3944    0.0000 C   0  0
   18.8466    8.2305    0.0000 O   0  0
   20.5986    6.2544    0.0000 O   0  0
   19.8752    5.8363    0.0000 C   0  0
   19.8752    5.0000    0.0000 O   0  0
   19.1520    6.2544    0.0000 C   0  0
   18.1232    6.9778    0.0000 C   0  0
   21.7404    8.2298    0.0000 O   0  0
   22.3310    8.8205    0.0000 C   0  0
   22.3310    9.6559    0.0000 C   0  0
   23.0545    8.4027    0.0000 O   0  0
   18.4230    5.8363    0.0000 C   0  0
   17.6939    6.2544    0.0000 C   0  0
   16.9648    5.8363    0.0000 C   0  0
   16.2358    6.2544    0.0000 C   0  0
   15.5067    5.8363    0.0000 C   0  0
   14.7776    6.2544    0.0000 C   0  0
   14.0486    6.2544    0.0000 C   0  0
   13.3195    5.8363    0.0000 C   0  0
   12.5904    6.2544    0.0000 C   0  0
   11.8614    6.2544    0.0000 C   0  0
   11.1323    5.8363    0.0000 C   0  0
   10.4032    6.2544    0.0000 C   0  0
    9.6741    6.2544    0.0000 C   0  0
    8.9451    5.8363    0.0000 C   0  0
    8.2160    6.2544    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7579    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3942    7.3944    0.0000 C   0  0
   16.6651    6.9778    0.0000 C   0  0
   15.9360    7.3944    0.0000 C   0  0
   15.2070    6.9778    0.0000 C   0  0
   14.4779    7.3944    0.0000 C   0  0
   13.7488    6.9778    0.0000 C   0  0
   13.0198    7.3944    0.0000 C   0  0
   12.2907    6.9778    0.0000 C   0  0
   11.5616    7.3944    0.0000 C   0  0
   10.8326    6.9778    0.0000 C   0  0
   10.1035    7.3944    0.0000 C   0  0
    9.3744    6.9778    0.0000 C   0  0
    8.6453    7.3944    0.0000 C   0  0
    7.9163    6.9778    0.0000 C   0  0
    7.1872    7.3944    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3944    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6025   10.0736    0.0000 C   0  0
   20.8735    9.6560    0.0000 C   0  0
   20.1444    9.6560    0.0000 C   0  0
   19.4153   10.0736    0.0000 C   0  0
   18.6863    9.6560    0.0000 C   0  0
   17.9572    9.6560    0.0000 C   0  0
   17.2281   10.0736    0.0000 C   0  0
   16.4991    9.6560    0.0000 C   0  0
   15.7700    9.6560    0.0000 C   0  0
   15.0409   10.0736    0.0000 C   0  0
   14.3118    9.6560    0.0000 C   0  0
   13.5828    9.6560    0.0000 C   0  0
   12.8537   10.0736    0.0000 C   0  0
   12.1246    9.6560    0.0000 C   0  0
   11.3956    9.6560    0.0000 C   0  0
   10.6665   10.0736    0.0000 C   0  0
    9.9374    9.6560    0.0000 C   0  0
    9.2084    9.6560    0.0000 C   0  0
    8.4793   10.0736    0.0000 C   0  0
    7.7502    9.6560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012152

> <Synonyms>
LMGL03012152

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012152

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24832

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7401    7.3944    0.0000 C   0  0
   21.0165    6.9778    0.0000 C   0  0  1  0  0  0
   20.2933    7.3944    0.0000 C   0  0
   19.5697    6.9778    0.0000 O   0  0
   18.8464    7.3944    0.0000 C   0  0
   18.8464    8.2304    0.0000 O   0  0
   20.5984    6.2544    0.0000 O   0  0
   19.8751    5.8363    0.0000 C   0  0
   19.8751    5.0000    0.0000 O   0  0
   19.1518    6.2544    0.0000 C   0  0
   18.1230    6.9778    0.0000 C   0  0
   21.7401    8.2297    0.0000 O   0  0
   22.3308    8.8205    0.0000 C   0  0
   22.3308    9.6559    0.0000 C   0  0
   23.0543    8.4027    0.0000 O   0  0
   18.4228    5.8363    0.0000 C   0  0
   17.6938    6.2544    0.0000 C   0  0
   16.9647    5.8363    0.0000 C   0  0
   16.2356    6.2544    0.0000 C   0  0
   15.5066    5.8363    0.0000 C   0  0
   14.7775    6.2544    0.0000 C   0  0
   14.0484    5.8363    0.0000 C   0  0
   13.3194    6.2544    0.0000 C   0  0
   12.5903    5.8363    0.0000 C   0  0
   11.8613    5.8363    0.0000 C   0  0
   11.1322    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6741    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7578    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3940    7.3944    0.0000 C   0  0
   16.6650    6.9778    0.0000 C   0  0
   15.9359    7.3944    0.0000 C   0  0
   15.2068    6.9778    0.0000 C   0  0
   14.4778    7.3944    0.0000 C   0  0
   13.7487    6.9778    0.0000 C   0  0
   13.0197    7.3944    0.0000 C   0  0
   12.2906    6.9778    0.0000 C   0  0
   11.5615    7.3944    0.0000 C   0  0
   10.8325    7.3944    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3744    7.3944    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9162    7.3944    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3944    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3944    0.0000 C   0  0
   21.6023   10.0736    0.0000 C   0  0
   20.8733    9.6560    0.0000 C   0  0
   20.1442    9.6560    0.0000 C   0  0
   19.4151   10.0736    0.0000 C   0  0
   18.6861    9.6560    0.0000 C   0  0
   17.9570    9.6560    0.0000 C   0  0
   17.2280   10.0736    0.0000 C   0  0
   16.4989    9.6560    0.0000 C   0  0
   15.7698    9.6560    0.0000 C   0  0
   15.0408   10.0736    0.0000 C   0  0
   14.3117    9.6560    0.0000 C   0  0
   13.5827    9.6560    0.0000 C   0  0
   12.8536   10.0736    0.0000 C   0  0
   12.1245    9.6560    0.0000 C   0  0
   11.3955    9.6560    0.0000 C   0  0
   10.6664   10.0736    0.0000 C   0  0
    9.9374    9.6560    0.0000 C   0  0
    9.2083    9.6560    0.0000 C   0  0
    8.4792   10.0736    0.0000 C   0  0
    7.7502    9.6560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012153

> <Synonyms>
LMGL03012153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012153

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24833

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.6133    7.3762    0.0000 C   0  0
   20.8952    6.9628    0.0000 C   0  0  1  0  0  0
   20.1774    7.3762    0.0000 C   0  0
   19.4593    6.9628    0.0000 O   0  0
   18.7414    7.3762    0.0000 C   0  0
   18.7414    8.2060    0.0000 O   0  0
   20.4802    6.2449    0.0000 O   0  0
   19.7623    5.8300    0.0000 C   0  0
   19.7623    5.0000    0.0000 O   0  0
   19.0445    6.2449    0.0000 C   0  0
   18.0235    6.9628    0.0000 C   0  0
   21.6133    8.2053    0.0000 O   0  0
   22.1994    8.7915    0.0000 C   0  0
   22.1994    9.6206    0.0000 C   0  0
   22.9175    8.3769    0.0000 O   0  0
   18.3211    5.8300    0.0000 C   0  0
   17.5976    6.2449    0.0000 C   0  0
   16.8740    5.8300    0.0000 C   0  0
   16.1505    6.2449    0.0000 C   0  0
   15.4270    5.8300    0.0000 C   0  0
   14.7034    6.2449    0.0000 C   0  0
   13.9799    5.8300    0.0000 C   0  0
   13.2563    6.2449    0.0000 C   0  0
   12.5328    5.8300    0.0000 C   0  0
   11.8093    6.2449    0.0000 C   0  0
   11.0857    5.8300    0.0000 C   0  0
   10.3622    6.2449    0.0000 C   0  0
    9.6387    5.8300    0.0000 C   0  0
    8.9151    6.2449    0.0000 C   0  0
    8.1916    5.8300    0.0000 C   0  0
    7.4681    6.2449    0.0000 C   0  0
    6.7445    5.8300    0.0000 C   0  0
    6.0210    6.2449    0.0000 C   0  0
    5.2975    5.8300    0.0000 C   0  0
   17.3001    7.3762    0.0000 C   0  0
   16.5766    6.9628    0.0000 C   0  0
   15.8530    7.3762    0.0000 C   0  0
   15.1295    7.3762    0.0000 C   0  0
   14.4060    6.9628    0.0000 C   0  0
   13.6824    7.3762    0.0000 C   0  0
   12.9589    7.3762    0.0000 C   0  0
   12.2354    6.9628    0.0000 C   0  0
   11.5118    7.3762    0.0000 C   0  0
   10.7883    7.3762    0.0000 C   0  0
   10.0647    6.9628    0.0000 C   0  0
    9.3412    7.3762    0.0000 C   0  0
    8.6177    7.3762    0.0000 C   0  0
    7.8941    6.9628    0.0000 C   0  0
    7.1706    7.3762    0.0000 C   0  0
    6.4471    7.3762    0.0000 C   0  0
    5.7235    6.9628    0.0000 C   0  0
    5.0000    7.3762    0.0000 C   0  0
   21.4765   10.0351    0.0000 C   0  0
   20.7530    9.6207    0.0000 C   0  0
   20.0294   10.0351    0.0000 C   0  0
   19.3059    9.6207    0.0000 C   0  0
   18.5824   10.0351    0.0000 C   0  0
   17.8588    9.6207    0.0000 C   0  0
   17.1353   10.0351    0.0000 C   0  0
   16.4118    9.6207    0.0000 C   0  0
   15.6882   10.0351    0.0000 C   0  0
   14.9647    9.6207    0.0000 C   0  0
   14.2412   10.0351    0.0000 C   0  0
   13.5176    9.6207    0.0000 C   0  0
   12.7941   10.0351    0.0000 C   0  0
   12.0706    9.6207    0.0000 C   0  0
   11.3470   10.0351    0.0000 C   0  0
   10.6235    9.6207    0.0000 C   0  0
    9.8999   10.0351    0.0000 C   0  0
    9.1764    9.6207    0.0000 C   0  0
    8.4529   10.0351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012154

> <Synonyms>
LMGL03012154

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012154

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24834

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9724    7.3669    0.0000 C   0  0
   21.2572    6.9551    0.0000 C   0  0  1  0  0  0
   20.5422    7.3669    0.0000 C   0  0
   19.8269    6.9551    0.0000 O   0  0
   19.1119    7.3669    0.0000 C   0  0
   19.1119    8.1934    0.0000 O   0  0
   20.8439    6.2400    0.0000 O   0  0
   20.1288    5.8267    0.0000 C   0  0
   20.1288    5.0000    0.0000 O   0  0
   19.4138    6.2400    0.0000 C   0  0
   18.3968    6.9551    0.0000 C   0  0
   21.9724    8.1927    0.0000 O   0  0
   22.5563    8.7766    0.0000 C   0  0
   22.5563    9.6024    0.0000 C   0  0
   23.2715    8.3636    0.0000 O   0  0
   18.6932    5.8267    0.0000 C   0  0
   17.9725    6.2400    0.0000 C   0  0
   17.2518    5.8267    0.0000 C   0  0
   16.5311    6.2400    0.0000 C   0  0
   15.8104    5.8267    0.0000 C   0  0
   15.0897    6.2400    0.0000 C   0  0
   14.3690    5.8267    0.0000 C   0  0
   13.6483    6.2400    0.0000 C   0  0
   12.9276    5.8267    0.0000 C   0  0
   12.2069    6.2400    0.0000 C   0  0
   11.4862    5.8267    0.0000 C   0  0
   10.7656    6.2400    0.0000 C   0  0
   10.0449    5.8267    0.0000 C   0  0
    9.3242    6.2400    0.0000 C   0  0
    8.6035    5.8267    0.0000 C   0  0
    7.8828    6.2400    0.0000 C   0  0
    7.1621    5.8267    0.0000 C   0  0
    6.4414    6.2400    0.0000 C   0  0
    5.7207    5.8267    0.0000 C   0  0
    5.0000    6.2400    0.0000 C   0  0
   17.6762    7.3669    0.0000 C   0  0
   16.9555    6.9551    0.0000 C   0  0
   16.2348    7.3669    0.0000 C   0  0
   15.5141    6.9551    0.0000 C   0  0
   14.7934    7.3669    0.0000 C   0  0
   14.0727    6.9551    0.0000 C   0  0
   13.3520    6.9551    0.0000 C   0  0
   12.6314    7.3669    0.0000 C   0  0
   11.9107    6.9551    0.0000 C   0  0
   11.1900    6.9551    0.0000 C   0  0
   10.4693    7.3669    0.0000 C   0  0
    9.7486    6.9551    0.0000 C   0  0
    9.0279    6.9551    0.0000 C   0  0
    8.3072    7.3669    0.0000 C   0  0
    7.5865    6.9551    0.0000 C   0  0
    6.8658    7.3669    0.0000 C   0  0
    6.1451    6.9551    0.0000 C   0  0
    5.4244    7.3669    0.0000 C   0  0
   21.8362   10.0153    0.0000 C   0  0
   21.1155    9.6025    0.0000 C   0  0
   20.3948   10.0153    0.0000 C   0  0
   19.6741    9.6025    0.0000 C   0  0
   18.9534   10.0153    0.0000 C   0  0
   18.2327    9.6025    0.0000 C   0  0
   17.5121   10.0153    0.0000 C   0  0
   16.7914    9.6025    0.0000 C   0  0
   16.0707   10.0153    0.0000 C   0  0
   15.3500    9.6025    0.0000 C   0  0
   14.6293   10.0153    0.0000 C   0  0
   13.9086    9.6025    0.0000 C   0  0
   13.1879   10.0153    0.0000 C   0  0
   12.4672    9.6025    0.0000 C   0  0
   11.7465   10.0153    0.0000 C   0  0
   11.0258    9.6025    0.0000 C   0  0
   10.3051   10.0153    0.0000 C   0  0
    9.5844    9.6025    0.0000 C   0  0
    8.8637   10.0153    0.0000 C   0  0
    8.1430    9.6025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012155

> <Synonyms>
LMGL03012155

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012155

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24835

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5802    7.3715    0.0000 C   0  0
   20.8635    6.9589    0.0000 C   0  0  1  0  0  0
   20.1471    7.3715    0.0000 C   0  0
   19.4304    6.9589    0.0000 O   0  0
   18.7141    7.3715    0.0000 C   0  0
   18.7141    8.1996    0.0000 O   0  0
   20.4494    6.2424    0.0000 O   0  0
   19.7329    5.8283    0.0000 C   0  0
   19.7329    5.0000    0.0000 O   0  0
   19.0165    6.2424    0.0000 C   0  0
   17.9976    6.9589    0.0000 C   0  0
   21.5802    8.1989    0.0000 O   0  0
   22.1652    8.7840    0.0000 C   0  0
   22.1652    9.6114    0.0000 C   0  0
   22.8818    8.3702    0.0000 O   0  0
   18.2945    5.8283    0.0000 C   0  0
   17.5725    6.2424    0.0000 C   0  0
   16.8504    5.8283    0.0000 C   0  0
   16.1283    6.2424    0.0000 C   0  0
   15.4062    5.8283    0.0000 C   0  0
   14.6841    6.2424    0.0000 C   0  0
   13.9620    5.8283    0.0000 C   0  0
   13.2399    6.2424    0.0000 C   0  0
   12.5178    5.8283    0.0000 C   0  0
   11.7957    6.2424    0.0000 C   0  0
   11.0736    5.8283    0.0000 C   0  0
   10.3515    6.2424    0.0000 C   0  0
    9.6294    5.8283    0.0000 C   0  0
    8.9073    6.2424    0.0000 C   0  0
    8.1852    5.8283    0.0000 C   0  0
    7.4631    6.2424    0.0000 C   0  0
    6.7410    5.8283    0.0000 C   0  0
    6.0190    6.2424    0.0000 C   0  0
    5.2969    5.8283    0.0000 C   0  0
   17.2756    7.3715    0.0000 C   0  0
   16.5535    6.9589    0.0000 C   0  0
   15.8314    7.3715    0.0000 C   0  0
   15.1093    7.3715    0.0000 C   0  0
   14.3872    6.9589    0.0000 C   0  0
   13.6651    7.3715    0.0000 C   0  0
   12.9430    7.3715    0.0000 C   0  0
   12.2209    6.9589    0.0000 C   0  0
   11.4988    7.3715    0.0000 C   0  0
   10.7768    7.3715    0.0000 C   0  0
   10.0547    6.9589    0.0000 C   0  0
    9.3326    7.3715    0.0000 C   0  0
    8.6105    7.3715    0.0000 C   0  0
    7.8884    6.9589    0.0000 C   0  0
    7.1663    7.3715    0.0000 C   0  0
    6.4442    6.9589    0.0000 C   0  0
    5.7221    7.3715    0.0000 C   0  0
    5.0000    6.9589    0.0000 C   0  0
   21.4437   10.0251    0.0000 C   0  0
   20.7216    9.6115    0.0000 C   0  0
   19.9995   10.0251    0.0000 C   0  0
   19.2774    9.6115    0.0000 C   0  0
   18.5553   10.0251    0.0000 C   0  0
   17.8332    9.6115    0.0000 C   0  0
   17.1111   10.0251    0.0000 C   0  0
   16.3890    9.6115    0.0000 C   0  0
   15.6669   10.0251    0.0000 C   0  0
   14.9448    9.6115    0.0000 C   0  0
   14.2227   10.0251    0.0000 C   0  0
   13.5006    9.6115    0.0000 C   0  0
   12.7786   10.0251    0.0000 C   0  0
   12.0565    9.6115    0.0000 C   0  0
   11.3344   10.0251    0.0000 C   0  0
   10.6123    9.6115    0.0000 C   0  0
    9.8902   10.0251    0.0000 C   0  0
    9.1681    9.6115    0.0000 C   0  0
    8.4460   10.0251    0.0000 C   0  0
    7.7239    9.6115    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012156

> <Synonyms>
LMGL03012156

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012156

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24836

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7716    7.3989    0.0000 C   0  0
   21.0466    6.9815    0.0000 C   0  0  1  0  0  0
   20.3220    7.3989    0.0000 C   0  0
   19.5970    6.9815    0.0000 O   0  0
   18.8724    7.3989    0.0000 C   0  0
   18.8724    8.2365    0.0000 O   0  0
   20.6278    6.2567    0.0000 O   0  0
   19.9030    5.8379    0.0000 C   0  0
   19.9030    5.0000    0.0000 O   0  0
   19.1784    6.2567    0.0000 C   0  0
   18.1476    6.9815    0.0000 C   0  0
   21.7716    8.2358    0.0000 O   0  0
   22.3633    8.8277    0.0000 C   0  0
   22.3633    9.6646    0.0000 C   0  0
   23.0882    8.4091    0.0000 O   0  0
   18.4480    5.8379    0.0000 C   0  0
   17.7176    6.2567    0.0000 C   0  0
   16.9872    5.8379    0.0000 C   0  0
   16.2567    5.8379    0.0000 C   0  0
   15.5263    6.2567    0.0000 C   0  0
   14.7959    5.8379    0.0000 C   0  0
   14.0655    5.8379    0.0000 C   0  0
   13.3350    6.2567    0.0000 C   0  0
   12.6046    5.8379    0.0000 C   0  0
   11.8742    5.8379    0.0000 C   0  0
   11.1437    6.2567    0.0000 C   0  0
   10.4133    5.8379    0.0000 C   0  0
    9.6829    5.8379    0.0000 C   0  0
    8.9524    6.2567    0.0000 C   0  0
    8.2220    5.8379    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7611    6.2567    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4173    7.3989    0.0000 C   0  0
   16.6869    6.9815    0.0000 C   0  0
   15.9565    7.3989    0.0000 C   0  0
   15.2260    7.3989    0.0000 C   0  0
   14.4956    6.9815    0.0000 C   0  0
   13.7652    7.3989    0.0000 C   0  0
   13.0347    7.3989    0.0000 C   0  0
   12.3043    6.9815    0.0000 C   0  0
   11.5739    7.3989    0.0000 C   0  0
   10.8434    7.3989    0.0000 C   0  0
   10.1130    6.9815    0.0000 C   0  0
    9.3826    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9217    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7304    6.9815    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6335   10.0831    0.0000 C   0  0
   20.9031    9.6647    0.0000 C   0  0
   20.1727   10.0831    0.0000 C   0  0
   19.4422    9.6647    0.0000 C   0  0
   18.7118   10.0831    0.0000 C   0  0
   17.9814    9.6647    0.0000 C   0  0
   17.2509   10.0831    0.0000 C   0  0
   16.5205    9.6647    0.0000 C   0  0
   15.7901   10.0831    0.0000 C   0  0
   15.0596    9.6647    0.0000 C   0  0
   14.3292   10.0831    0.0000 C   0  0
   13.5988    9.6647    0.0000 C   0  0
   12.8684   10.0831    0.0000 C   0  0
   12.1379    9.6647    0.0000 C   0  0
   11.4075   10.0831    0.0000 C   0  0
   10.6771    9.6647    0.0000 C   0  0
    9.9466   10.0831    0.0000 C   0  0
    9.2162    9.6647    0.0000 C   0  0
    8.4858   10.0831    0.0000 C   0  0
    7.7553    9.6647    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012157

> <Synonyms>
LMGL03012157

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012157

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24837

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9728    7.3669    0.0000 C   0  0
   21.2575    6.9551    0.0000 C   0  0  1  0  0  0
   20.5425    7.3669    0.0000 C   0  0
   19.8272    6.9551    0.0000 O   0  0
   19.1122    7.3669    0.0000 C   0  0
   19.1122    8.1934    0.0000 O   0  0
   20.8442    6.2400    0.0000 O   0  0
   20.1291    5.8267    0.0000 C   0  0
   20.1291    5.0000    0.0000 O   0  0
   19.4141    6.2400    0.0000 C   0  0
   18.3971    6.9551    0.0000 C   0  0
   21.9728    8.1927    0.0000 O   0  0
   22.5567    8.7767    0.0000 C   0  0
   22.5567    9.6025    0.0000 C   0  0
   23.2719    8.3637    0.0000 O   0  0
   18.6935    5.8267    0.0000 C   0  0
   17.9728    6.2400    0.0000 C   0  0
   17.2521    5.8267    0.0000 C   0  0
   16.5313    6.2400    0.0000 C   0  0
   15.8106    5.8267    0.0000 C   0  0
   15.0899    6.2400    0.0000 C   0  0
   14.3692    5.8267    0.0000 C   0  0
   13.6485    6.2400    0.0000 C   0  0
   12.9278    5.8267    0.0000 C   0  0
   12.2071    6.2400    0.0000 C   0  0
   11.4864    5.8267    0.0000 C   0  0
   10.7657    5.8267    0.0000 C   0  0
   10.0450    6.2400    0.0000 C   0  0
    9.3243    5.8267    0.0000 C   0  0
    8.6035    6.2400    0.0000 C   0  0
    7.8828    5.8267    0.0000 C   0  0
    7.1621    6.2400    0.0000 C   0  0
    6.4414    5.8267    0.0000 C   0  0
    5.7207    6.2400    0.0000 C   0  0
    5.0000    5.8267    0.0000 C   0  0
   17.6765    7.3669    0.0000 C   0  0
   16.9558    6.9551    0.0000 C   0  0
   16.2351    7.3669    0.0000 C   0  0
   15.5143    6.9551    0.0000 C   0  0
   14.7936    7.3669    0.0000 C   0  0
   14.0729    6.9551    0.0000 C   0  0
   13.3522    7.3669    0.0000 C   0  0
   12.6315    6.9551    0.0000 C   0  0
   11.9108    7.3669    0.0000 C   0  0
   11.1901    7.3669    0.0000 C   0  0
   10.4694    6.9551    0.0000 C   0  0
    9.7487    7.3669    0.0000 C   0  0
    9.0280    6.9551    0.0000 C   0  0
    8.3073    7.3669    0.0000 C   0  0
    7.5865    6.9551    0.0000 C   0  0
    6.8658    7.3669    0.0000 C   0  0
    6.1451    6.9551    0.0000 C   0  0
    5.4244    7.3669    0.0000 C   0  0
   21.8366   10.0154    0.0000 C   0  0
   21.1159    9.6026    0.0000 C   0  0
   20.3951   10.0154    0.0000 C   0  0
   19.6744    9.6026    0.0000 C   0  0
   18.9537   10.0154    0.0000 C   0  0
   18.2330    9.6026    0.0000 C   0  0
   17.5123   10.0154    0.0000 C   0  0
   16.7916    9.6026    0.0000 C   0  0
   16.0709   10.0154    0.0000 C   0  0
   15.3502    9.6026    0.0000 C   0  0
   14.6295   10.0154    0.0000 C   0  0
   13.9088   10.0154    0.0000 C   0  0
   13.1881    9.6026    0.0000 C   0  0
   12.4673   10.0154    0.0000 C   0  0
   11.7466    9.6026    0.0000 C   0  0
   11.0259   10.0154    0.0000 C   0  0
   10.3052    9.6026    0.0000 C   0  0
    9.5845   10.0154    0.0000 C   0  0
    8.8638    9.6026    0.0000 C   0  0
    8.1431   10.0154    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012158

> <Synonyms>
LMGL03012158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012158

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24838

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9726    7.3669    0.0000 C   0  0
   21.2573    6.9551    0.0000 C   0  0  1  0  0  0
   20.5423    7.3669    0.0000 C   0  0
   19.8270    6.9551    0.0000 O   0  0
   19.1120    7.3669    0.0000 C   0  0
   19.1120    8.1934    0.0000 O   0  0
   20.8440    6.2400    0.0000 O   0  0
   20.1289    5.8267    0.0000 C   0  0
   20.1289    5.0000    0.0000 O   0  0
   19.4139    6.2400    0.0000 C   0  0
   18.3969    6.9551    0.0000 C   0  0
   21.9726    8.1927    0.0000 O   0  0
   22.5565    8.7767    0.0000 C   0  0
   22.5565    9.6025    0.0000 C   0  0
   23.2716    8.3637    0.0000 O   0  0
   18.6933    5.8267    0.0000 C   0  0
   17.9726    6.2400    0.0000 C   0  0
   17.2519    5.8267    0.0000 C   0  0
   16.5312    6.2400    0.0000 C   0  0
   15.8105    5.8267    0.0000 C   0  0
   15.0898    6.2400    0.0000 C   0  0
   14.3691    5.8267    0.0000 C   0  0
   13.6484    6.2400    0.0000 C   0  0
   12.9277    5.8267    0.0000 C   0  0
   12.2070    6.2400    0.0000 C   0  0
   11.4863    5.8267    0.0000 C   0  0
   10.7656    6.2400    0.0000 C   0  0
   10.0449    5.8267    0.0000 C   0  0
    9.3242    6.2400    0.0000 C   0  0
    8.6035    5.8267    0.0000 C   0  0
    7.8828    6.2400    0.0000 C   0  0
    7.1621    5.8267    0.0000 C   0  0
    6.4414    6.2400    0.0000 C   0  0
    5.7207    5.8267    0.0000 C   0  0
    5.0000    6.2400    0.0000 C   0  0
   17.6763    7.3669    0.0000 C   0  0
   16.9556    6.9551    0.0000 C   0  0
   16.2349    7.3669    0.0000 C   0  0
   15.5142    6.9551    0.0000 C   0  0
   14.7935    7.3669    0.0000 C   0  0
   14.0728    6.9551    0.0000 C   0  0
   13.3521    7.3669    0.0000 C   0  0
   12.6314    6.9551    0.0000 C   0  0
   11.9107    7.3669    0.0000 C   0  0
   11.1900    7.3669    0.0000 C   0  0
   10.4693    6.9551    0.0000 C   0  0
    9.7486    7.3669    0.0000 C   0  0
    9.0279    7.3669    0.0000 C   0  0
    8.3072    6.9551    0.0000 C   0  0
    7.5865    7.3669    0.0000 C   0  0
    6.8658    6.9551    0.0000 C   0  0
    6.1451    7.3669    0.0000 C   0  0
    5.4244    6.9551    0.0000 C   0  0
   21.8364   10.0154    0.0000 C   0  0
   21.1157    9.6026    0.0000 C   0  0
   20.3950   10.0154    0.0000 C   0  0
   19.6743    9.6026    0.0000 C   0  0
   18.9536   10.0154    0.0000 C   0  0
   18.2329    9.6026    0.0000 C   0  0
   17.5122   10.0154    0.0000 C   0  0
   16.7915    9.6026    0.0000 C   0  0
   16.0708   10.0154    0.0000 C   0  0
   15.3501    9.6026    0.0000 C   0  0
   14.6294   10.0154    0.0000 C   0  0
   13.9087   10.0154    0.0000 C   0  0
   13.1880    9.6026    0.0000 C   0  0
   12.4673   10.0154    0.0000 C   0  0
   11.7466    9.6026    0.0000 C   0  0
   11.0259   10.0154    0.0000 C   0  0
   10.3052    9.6026    0.0000 C   0  0
    9.5845   10.0154    0.0000 C   0  0
    8.8638    9.6026    0.0000 C   0  0
    8.1431   10.0154    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012159

> <Synonyms>
LMGL03012159

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012159

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24839

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5803    7.3715    0.0000 C   0  0
   20.8636    6.9589    0.0000 C   0  0  1  0  0  0
   20.1472    7.3715    0.0000 C   0  0
   19.4306    6.9589    0.0000 O   0  0
   18.7142    7.3715    0.0000 C   0  0
   18.7142    8.1996    0.0000 O   0  0
   20.4495    6.2424    0.0000 O   0  0
   19.7330    5.8283    0.0000 C   0  0
   19.7330    5.0000    0.0000 O   0  0
   19.0167    6.2424    0.0000 C   0  0
   17.9977    6.9589    0.0000 C   0  0
   21.5803    8.1989    0.0000 O   0  0
   22.1653    8.7840    0.0000 C   0  0
   22.1653    9.6114    0.0000 C   0  0
   22.8819    8.3702    0.0000 O   0  0
   18.2947    5.8283    0.0000 C   0  0
   17.5726    6.2424    0.0000 C   0  0
   16.8505    5.8283    0.0000 C   0  0
   16.1284    6.2424    0.0000 C   0  0
   15.4063    5.8283    0.0000 C   0  0
   14.6842    6.2424    0.0000 C   0  0
   13.9621    5.8283    0.0000 C   0  0
   13.2400    6.2424    0.0000 C   0  0
   12.5179    5.8283    0.0000 C   0  0
   11.7958    6.2424    0.0000 C   0  0
   11.0737    5.8283    0.0000 C   0  0
   10.3516    6.2424    0.0000 C   0  0
    9.6295    5.8283    0.0000 C   0  0
    8.9074    6.2424    0.0000 C   0  0
    8.1853    5.8283    0.0000 C   0  0
    7.4632    6.2424    0.0000 C   0  0
    6.7411    5.8283    0.0000 C   0  0
    6.0190    6.2424    0.0000 C   0  0
    5.2969    5.8283    0.0000 C   0  0
   17.2757    7.3715    0.0000 C   0  0
   16.5536    6.9589    0.0000 C   0  0
   15.8315    7.3715    0.0000 C   0  0
   15.1094    6.9589    0.0000 C   0  0
   14.3873    7.3715    0.0000 C   0  0
   13.6652    6.9589    0.0000 C   0  0
   12.9431    6.9589    0.0000 C   0  0
   12.2210    7.3715    0.0000 C   0  0
   11.4989    6.9589    0.0000 C   0  0
   10.7768    6.9589    0.0000 C   0  0
   10.0547    7.3715    0.0000 C   0  0
    9.3326    6.9589    0.0000 C   0  0
    8.6105    6.9589    0.0000 C   0  0
    7.8884    7.3715    0.0000 C   0  0
    7.1663    6.9589    0.0000 C   0  0
    6.4442    7.3715    0.0000 C   0  0
    5.7221    6.9589    0.0000 C   0  0
    5.0000    7.3715    0.0000 C   0  0
   21.4438   10.0251    0.0000 C   0  0
   20.7217    9.6115    0.0000 C   0  0
   19.9996   10.0251    0.0000 C   0  0
   19.2775    9.6115    0.0000 C   0  0
   18.5554   10.0251    0.0000 C   0  0
   17.8333    9.6115    0.0000 C   0  0
   17.1112   10.0251    0.0000 C   0  0
   16.3891    9.6115    0.0000 C   0  0
   15.6670   10.0251    0.0000 C   0  0
   14.9449    9.6115    0.0000 C   0  0
   14.2228   10.0251    0.0000 C   0  0
   13.5007   10.0251    0.0000 C   0  0
   12.7786    9.6115    0.0000 C   0  0
   12.0565   10.0251    0.0000 C   0  0
   11.3344    9.6115    0.0000 C   0  0
   10.6123   10.0251    0.0000 C   0  0
    9.8902    9.6115    0.0000 C   0  0
    9.1681   10.0251    0.0000 C   0  0
    8.4460    9.6115    0.0000 C   0  0
    7.7239   10.0251    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012160

> <Synonyms>
LMGL03012160

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012160

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24840

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7717    7.3989    0.0000 C   0  0
   21.0468    6.9815    0.0000 C   0  0  1  0  0  0
   20.3221    7.3989    0.0000 C   0  0
   19.5972    6.9815    0.0000 O   0  0
   18.8725    7.3989    0.0000 C   0  0
   18.8725    8.2365    0.0000 O   0  0
   20.6279    6.2568    0.0000 O   0  0
   19.9031    5.8379    0.0000 C   0  0
   19.9031    5.0000    0.0000 O   0  0
   19.1785    6.2568    0.0000 C   0  0
   18.1478    6.9815    0.0000 C   0  0
   21.7717    8.2358    0.0000 O   0  0
   22.3635    8.8277    0.0000 C   0  0
   22.3635    9.6646    0.0000 C   0  0
   23.0884    8.4091    0.0000 O   0  0
   18.4482    5.8379    0.0000 C   0  0
   17.7177    6.2568    0.0000 C   0  0
   16.9873    5.8379    0.0000 C   0  0
   16.2568    5.8379    0.0000 C   0  0
   15.5264    6.2568    0.0000 C   0  0
   14.7960    5.8379    0.0000 C   0  0
   14.0655    5.8379    0.0000 C   0  0
   13.3351    6.2568    0.0000 C   0  0
   12.6047    5.8379    0.0000 C   0  0
   11.8742    5.8379    0.0000 C   0  0
   11.1438    6.2568    0.0000 C   0  0
   10.4133    5.8379    0.0000 C   0  0
    9.6829    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2220    5.8379    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4174    7.3989    0.0000 C   0  0
   16.6870    6.9815    0.0000 C   0  0
   15.9566    7.3989    0.0000 C   0  0
   15.2261    7.3989    0.0000 C   0  0
   14.4957    6.9815    0.0000 C   0  0
   13.7652    7.3989    0.0000 C   0  0
   13.0348    7.3989    0.0000 C   0  0
   12.3044    6.9815    0.0000 C   0  0
   11.5739    7.3989    0.0000 C   0  0
   10.8435    7.3989    0.0000 C   0  0
   10.1131    6.9815    0.0000 C   0  0
    9.3826    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9217    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    6.9815    0.0000 C   0  0
    5.7304    7.3989    0.0000 C   0  0
    5.0000    6.9815    0.0000 C   0  0
   21.6337   10.0831    0.0000 C   0  0
   20.9032    9.6648    0.0000 C   0  0
   20.1728   10.0831    0.0000 C   0  0
   19.4424    9.6648    0.0000 C   0  0
   18.7119   10.0831    0.0000 C   0  0
   17.9815    9.6648    0.0000 C   0  0
   17.2510   10.0831    0.0000 C   0  0
   16.5206    9.6648    0.0000 C   0  0
   15.7902   10.0831    0.0000 C   0  0
   15.0597    9.6648    0.0000 C   0  0
   14.3293   10.0831    0.0000 C   0  0
   13.5989   10.0831    0.0000 C   0  0
   12.8684    9.6648    0.0000 C   0  0
   12.1380   10.0831    0.0000 C   0  0
   11.4076    9.6648    0.0000 C   0  0
   10.6771   10.0831    0.0000 C   0  0
    9.9467    9.6648    0.0000 C   0  0
    9.2162   10.0831    0.0000 C   0  0
    8.4858    9.6648    0.0000 C   0  0
    7.7554   10.0831    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012161

> <Synonyms>
LMGL03012161

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012161

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24841

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0692    7.3804    0.0000 C   0  0
   21.3499    6.9662    0.0000 C   0  0  1  0  0  0
   20.6308    7.3804    0.0000 C   0  0
   19.9114    6.9662    0.0000 O   0  0
   19.1924    7.3804    0.0000 C   0  0
   19.1924    8.2116    0.0000 O   0  0
   20.9342    6.2471    0.0000 O   0  0
   20.2150    5.8314    0.0000 C   0  0
   20.2150    5.0000    0.0000 O   0  0
   19.4960    6.2471    0.0000 C   0  0
   18.4732    6.9662    0.0000 C   0  0
   22.0692    8.2109    0.0000 O   0  0
   22.6564    8.7982    0.0000 C   0  0
   22.6564    9.6287    0.0000 C   0  0
   23.3757    8.3828    0.0000 O   0  0
   18.7713    5.8314    0.0000 C   0  0
   18.0465    6.2471    0.0000 C   0  0
   17.3217    5.8314    0.0000 C   0  0
   16.5969    6.2471    0.0000 C   0  0
   15.8721    5.8314    0.0000 C   0  0
   15.1473    6.2471    0.0000 C   0  0
   14.4225    5.8314    0.0000 C   0  0
   13.6976    6.2471    0.0000 C   0  0
   12.9728    6.2471    0.0000 C   0  0
   12.2480    5.8314    0.0000 C   0  0
   11.5232    6.2471    0.0000 C   0  0
   10.7984    6.2471    0.0000 C   0  0
   10.0736    5.8314    0.0000 C   0  0
    9.3488    6.2471    0.0000 C   0  0
    8.6240    6.2471    0.0000 C   0  0
    7.8992    5.8314    0.0000 C   0  0
    7.1744    6.2471    0.0000 C   0  0
    6.4496    5.8314    0.0000 C   0  0
    5.7248    6.2471    0.0000 C   0  0
    5.0000    5.8314    0.0000 C   0  0
   17.7485    7.3804    0.0000 C   0  0
   17.0237    6.9662    0.0000 C   0  0
   16.2989    7.3804    0.0000 C   0  0
   15.5741    6.9662    0.0000 C   0  0
   14.8493    7.3804    0.0000 C   0  0
   14.1245    6.9662    0.0000 C   0  0
   13.3997    7.3804    0.0000 C   0  0
   12.6749    6.9662    0.0000 C   0  0
   11.9501    7.3804    0.0000 C   0  0
   11.2253    6.9662    0.0000 C   0  0
   10.5005    7.3804    0.0000 C   0  0
    9.7757    6.9662    0.0000 C   0  0
    9.0508    7.3804    0.0000 C   0  0
    8.3260    6.9662    0.0000 C   0  0
    7.6012    7.3804    0.0000 C   0  0
    6.8764    6.9662    0.0000 C   0  0
    6.1516    7.3804    0.0000 C   0  0
   21.9322   10.0439    0.0000 C   0  0
   21.2074    9.6288    0.0000 C   0  0
   20.4826   10.0439    0.0000 C   0  0
   19.7578    9.6288    0.0000 C   0  0
   19.0330   10.0439    0.0000 C   0  0
   18.3082    9.6288    0.0000 C   0  0
   17.5834   10.0439    0.0000 C   0  0
   16.8586    9.6288    0.0000 C   0  0
   16.1338    9.6288    0.0000 C   0  0
   15.4090   10.0439    0.0000 C   0  0
   14.6842    9.6288    0.0000 C   0  0
   13.9594    9.6288    0.0000 C   0  0
   13.2346   10.0439    0.0000 C   0  0
   12.5098    9.6288    0.0000 C   0  0
   11.7850    9.6288    0.0000 C   0  0
   11.0602   10.0439    0.0000 C   0  0
   10.3354    9.6288    0.0000 C   0  0
    9.6106   10.0439    0.0000 C   0  0
    8.8858    9.6288    0.0000 C   0  0
    8.1610   10.0439    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012162

> <Synonyms>
LMGL03012162

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012162

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24842

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0040    7.3713    0.0000 C   0  0
   21.2873    6.9587    0.0000 C   0  0  1  0  0  0
   20.5710    7.3713    0.0000 C   0  0
   19.8544    6.9587    0.0000 O   0  0
   19.1381    7.3713    0.0000 C   0  0
   19.1381    8.1993    0.0000 O   0  0
   20.8733    6.2423    0.0000 O   0  0
   20.1569    5.8282    0.0000 C   0  0
   20.1569    5.0000    0.0000 O   0  0
   19.4405    6.2423    0.0000 C   0  0
   18.4217    6.9587    0.0000 C   0  0
   22.0040    8.1986    0.0000 O   0  0
   22.5889    8.7836    0.0000 C   0  0
   22.5889    9.6110    0.0000 C   0  0
   23.3054    8.3699    0.0000 O   0  0
   18.7186    5.8282    0.0000 C   0  0
   17.9966    6.2423    0.0000 C   0  0
   17.2745    5.8282    0.0000 C   0  0
   16.5525    6.2423    0.0000 C   0  0
   15.8305    5.8282    0.0000 C   0  0
   15.1084    6.2423    0.0000 C   0  0
   14.3864    5.8282    0.0000 C   0  0
   13.6644    6.2423    0.0000 C   0  0
   12.9424    5.8282    0.0000 C   0  0
   12.2203    6.2423    0.0000 C   0  0
   11.4983    5.8282    0.0000 C   0  0
   10.7763    5.8282    0.0000 C   0  0
   10.0542    6.2423    0.0000 C   0  0
    9.3322    5.8282    0.0000 C   0  0
    8.6102    6.2423    0.0000 C   0  0
    7.8881    5.8282    0.0000 C   0  0
    7.1661    6.2423    0.0000 C   0  0
    6.4441    5.8282    0.0000 C   0  0
    5.7220    6.2423    0.0000 C   0  0
    5.0000    5.8282    0.0000 C   0  0
   17.6997    7.3713    0.0000 C   0  0
   16.9777    6.9587    0.0000 C   0  0
   16.2557    7.3713    0.0000 C   0  0
   15.5336    6.9587    0.0000 C   0  0
   14.8116    7.3713    0.0000 C   0  0
   14.0896    6.9587    0.0000 C   0  0
   13.3675    7.3713    0.0000 C   0  0
   12.6455    6.9587    0.0000 C   0  0
   11.9235    7.3713    0.0000 C   0  0
   11.2015    6.9587    0.0000 C   0  0
   10.4794    7.3713    0.0000 C   0  0
    9.7574    6.9587    0.0000 C   0  0
    9.0354    7.3713    0.0000 C   0  0
    8.3133    6.9587    0.0000 C   0  0
    7.5913    7.3713    0.0000 C   0  0
    6.8693    6.9587    0.0000 C   0  0
    6.1472    7.3713    0.0000 C   0  0
    5.4252    6.9587    0.0000 C   0  0
   21.8675   10.0246    0.0000 C   0  0
   21.1454    9.6111    0.0000 C   0  0
   20.4234   10.0246    0.0000 C   0  0
   19.7014    9.6111    0.0000 C   0  0
   18.9793   10.0246    0.0000 C   0  0
   18.2573    9.6111    0.0000 C   0  0
   17.5353   10.0246    0.0000 C   0  0
   16.8132    9.6111    0.0000 C   0  0
   16.0912    9.6111    0.0000 C   0  0
   15.3692   10.0246    0.0000 C   0  0
   14.6471    9.6111    0.0000 C   0  0
   13.9251    9.6111    0.0000 C   0  0
   13.2031   10.0246    0.0000 C   0  0
   12.4811    9.6111    0.0000 C   0  0
   11.7590    9.6111    0.0000 C   0  0
   11.0370   10.0246    0.0000 C   0  0
   10.3150    9.6111    0.0000 C   0  0
    9.5929   10.0246    0.0000 C   0  0
    8.8709    9.6111    0.0000 C   0  0
    8.1489   10.0246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012163

> <Synonyms>
LMGL03012163

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012163

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24843

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0037    7.3712    0.0000 C   0  0
   21.2871    6.9587    0.0000 C   0  0  1  0  0  0
   20.5708    7.3712    0.0000 C   0  0
   19.8542    6.9587    0.0000 O   0  0
   19.1379    7.3712    0.0000 C   0  0
   19.1379    8.1993    0.0000 O   0  0
   20.8731    6.2423    0.0000 O   0  0
   20.1567    5.8282    0.0000 C   0  0
   20.1567    5.0000    0.0000 O   0  0
   19.4404    6.2423    0.0000 C   0  0
   18.4215    6.9587    0.0000 C   0  0
   22.0037    8.1986    0.0000 O   0  0
   22.5887    8.7836    0.0000 C   0  0
   22.5887    9.6109    0.0000 C   0  0
   23.3052    8.3698    0.0000 O   0  0
   18.7184    5.8282    0.0000 C   0  0
   17.9964    6.2423    0.0000 C   0  0
   17.2744    5.8282    0.0000 C   0  0
   16.5524    6.2423    0.0000 C   0  0
   15.8303    5.8282    0.0000 C   0  0
   15.1083    6.2423    0.0000 C   0  0
   14.3863    5.8282    0.0000 C   0  0
   13.6643    6.2423    0.0000 C   0  0
   12.9423    5.8282    0.0000 C   0  0
   12.2202    6.2423    0.0000 C   0  0
   11.4982    5.8282    0.0000 C   0  0
   10.7762    6.2423    0.0000 C   0  0
   10.0542    5.8282    0.0000 C   0  0
    9.3321    6.2423    0.0000 C   0  0
    8.6101    5.8282    0.0000 C   0  0
    7.8881    6.2423    0.0000 C   0  0
    7.1661    5.8282    0.0000 C   0  0
    6.4440    6.2423    0.0000 C   0  0
    5.7220    5.8282    0.0000 C   0  0
    5.0000    6.2423    0.0000 C   0  0
   17.6996    7.3712    0.0000 C   0  0
   16.9776    6.9587    0.0000 C   0  0
   16.2555    7.3712    0.0000 C   0  0
   15.5335    6.9587    0.0000 C   0  0
   14.8115    7.3712    0.0000 C   0  0
   14.0895    6.9587    0.0000 C   0  0
   13.3674    7.3712    0.0000 C   0  0
   12.6454    6.9587    0.0000 C   0  0
   11.9234    7.3712    0.0000 C   0  0
   11.2014    7.3712    0.0000 C   0  0
   10.4794    6.9587    0.0000 C   0  0
    9.7573    7.3712    0.0000 C   0  0
    9.0353    6.9587    0.0000 C   0  0
    8.3133    7.3712    0.0000 C   0  0
    7.5913    6.9587    0.0000 C   0  0
    6.8692    7.3712    0.0000 C   0  0
    6.1472    6.9587    0.0000 C   0  0
    5.4252    7.3712    0.0000 C   0  0
   21.8673   10.0246    0.0000 C   0  0
   21.1452    9.6110    0.0000 C   0  0
   20.4232   10.0246    0.0000 C   0  0
   19.7012    9.6110    0.0000 C   0  0
   18.9792   10.0246    0.0000 C   0  0
   18.2571    9.6110    0.0000 C   0  0
   17.5351   10.0246    0.0000 C   0  0
   16.8131    9.6110    0.0000 C   0  0
   16.0911    9.6110    0.0000 C   0  0
   15.3691   10.0246    0.0000 C   0  0
   14.6470    9.6110    0.0000 C   0  0
   13.9250    9.6110    0.0000 C   0  0
   13.2030   10.0246    0.0000 C   0  0
   12.4810    9.6110    0.0000 C   0  0
   11.7589    9.6110    0.0000 C   0  0
   11.0369   10.0246    0.0000 C   0  0
   10.3149    9.6110    0.0000 C   0  0
    9.5929   10.0246    0.0000 C   0  0
    8.8708    9.6110    0.0000 C   0  0
    8.1488   10.0246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012164

> <Synonyms>
LMGL03012164

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012164

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24844

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6112    7.3759    0.0000 C   0  0
   20.8932    6.9625    0.0000 C   0  0  1  0  0  0
   20.1755    7.3759    0.0000 C   0  0
   19.4575    6.9625    0.0000 O   0  0
   18.7398    7.3759    0.0000 C   0  0
   18.7398    8.2056    0.0000 O   0  0
   20.4783    6.2447    0.0000 O   0  0
   19.7605    5.8299    0.0000 C   0  0
   19.7605    5.0000    0.0000 O   0  0
   19.0428    6.2447    0.0000 C   0  0
   18.0219    6.9625    0.0000 C   0  0
   21.6112    8.2049    0.0000 O   0  0
   22.1973    8.7911    0.0000 C   0  0
   22.1973    9.6200    0.0000 C   0  0
   22.9152    8.3765    0.0000 O   0  0
   18.3195    5.8299    0.0000 C   0  0
   17.5960    6.2447    0.0000 C   0  0
   16.8726    5.8299    0.0000 C   0  0
   16.1491    6.2447    0.0000 C   0  0
   15.4257    5.8299    0.0000 C   0  0
   14.7022    6.2447    0.0000 C   0  0
   13.9788    5.8299    0.0000 C   0  0
   13.2553    6.2447    0.0000 C   0  0
   12.5319    5.8299    0.0000 C   0  0
   11.8084    6.2447    0.0000 C   0  0
   11.0850    5.8299    0.0000 C   0  0
   10.3615    6.2447    0.0000 C   0  0
    9.6381    5.8299    0.0000 C   0  0
    8.9146    6.2447    0.0000 C   0  0
    8.1912    5.8299    0.0000 C   0  0
    7.4678    6.2447    0.0000 C   0  0
    6.7443    5.8299    0.0000 C   0  0
    6.0209    6.2447    0.0000 C   0  0
    5.2974    5.8299    0.0000 C   0  0
   17.2986    7.3759    0.0000 C   0  0
   16.5751    6.9625    0.0000 C   0  0
   15.8517    7.3759    0.0000 C   0  0
   15.1283    6.9625    0.0000 C   0  0
   14.4048    7.3759    0.0000 C   0  0
   13.6814    6.9625    0.0000 C   0  0
   12.9579    7.3759    0.0000 C   0  0
   12.2345    6.9625    0.0000 C   0  0
   11.5110    7.3759    0.0000 C   0  0
   10.7876    7.3759    0.0000 C   0  0
   10.0641    6.9625    0.0000 C   0  0
    9.3407    7.3759    0.0000 C   0  0
    8.6172    7.3759    0.0000 C   0  0
    7.8938    6.9625    0.0000 C   0  0
    7.1703    7.3759    0.0000 C   0  0
    6.4469    6.9625    0.0000 C   0  0
    5.7234    7.3759    0.0000 C   0  0
    5.0000    6.9625    0.0000 C   0  0
   21.4745   10.0345    0.0000 C   0  0
   20.7510    9.6201    0.0000 C   0  0
   20.0276   10.0345    0.0000 C   0  0
   19.3041    9.6201    0.0000 C   0  0
   18.5807   10.0345    0.0000 C   0  0
   17.8573    9.6201    0.0000 C   0  0
   17.1338   10.0345    0.0000 C   0  0
   16.4104    9.6201    0.0000 C   0  0
   15.6869    9.6201    0.0000 C   0  0
   14.9635   10.0345    0.0000 C   0  0
   14.2400    9.6201    0.0000 C   0  0
   13.5166    9.6201    0.0000 C   0  0
   12.7931   10.0345    0.0000 C   0  0
   12.0697    9.6201    0.0000 C   0  0
   11.3462    9.6201    0.0000 C   0  0
   10.6228   10.0345    0.0000 C   0  0
    9.8993    9.6201    0.0000 C   0  0
    9.1759   10.0345    0.0000 C   0  0
    8.4524    9.6201    0.0000 C   0  0
    7.7290   10.0345    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012165

> <Synonyms>
LMGL03012165

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012165

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24845

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8038    7.4035    0.0000 C   0  0
   21.0775    6.9853    0.0000 C   0  0  1  0  0  0
   20.3514    7.4035    0.0000 C   0  0
   19.6251    6.9853    0.0000 O   0  0
   18.8991    7.4035    0.0000 C   0  0
   18.8991    8.2427    0.0000 O   0  0
   20.6578    6.2592    0.0000 O   0  0
   19.9317    5.8395    0.0000 C   0  0
   19.9317    5.0000    0.0000 O   0  0
   19.2056    6.2592    0.0000 C   0  0
   18.1729    6.9853    0.0000 C   0  0
   21.8038    8.2420    0.0000 O   0  0
   22.3967    8.8350    0.0000 C   0  0
   22.3967    9.6736    0.0000 C   0  0
   23.1230    8.4156    0.0000 O   0  0
   18.4739    5.8395    0.0000 C   0  0
   17.7420    6.2592    0.0000 C   0  0
   17.0102    5.8395    0.0000 C   0  0
   16.2784    5.8395    0.0000 C   0  0
   15.5465    6.2592    0.0000 C   0  0
   14.8147    5.8395    0.0000 C   0  0
   14.0829    5.8395    0.0000 C   0  0
   13.3510    6.2592    0.0000 C   0  0
   12.6192    5.8395    0.0000 C   0  0
   11.8874    5.8395    0.0000 C   0  0
   11.1555    6.2592    0.0000 C   0  0
   10.4237    5.8395    0.0000 C   0  0
    9.6919    5.8395    0.0000 C   0  0
    8.9600    6.2592    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4964    5.8395    0.0000 C   0  0
    6.7645    6.2592    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4412    7.4035    0.0000 C   0  0
   16.7093    6.9853    0.0000 C   0  0
   15.9775    7.4035    0.0000 C   0  0
   15.2457    6.9853    0.0000 C   0  0
   14.5138    7.4035    0.0000 C   0  0
   13.7820    6.9853    0.0000 C   0  0
   13.0502    6.9853    0.0000 C   0  0
   12.3183    7.4035    0.0000 C   0  0
   11.5865    6.9853    0.0000 C   0  0
   10.8547    6.9853    0.0000 C   0  0
   10.1228    7.4035    0.0000 C   0  0
    9.3910    6.9853    0.0000 C   0  0
    8.6592    6.9853    0.0000 C   0  0
    7.9273    7.4035    0.0000 C   0  0
    7.1955    6.9853    0.0000 C   0  0
    6.4637    7.4035    0.0000 C   0  0
    5.7318    6.9853    0.0000 C   0  0
    5.0000    7.4035    0.0000 C   0  0
   21.6655   10.0929    0.0000 C   0  0
   20.9337    9.6737    0.0000 C   0  0
   20.2018   10.0929    0.0000 C   0  0
   19.4700    9.6737    0.0000 C   0  0
   18.7381   10.0929    0.0000 C   0  0
   18.0063    9.6737    0.0000 C   0  0
   17.2745   10.0929    0.0000 C   0  0
   16.5426    9.6737    0.0000 C   0  0
   15.8108    9.6737    0.0000 C   0  0
   15.0790   10.0929    0.0000 C   0  0
   14.3471    9.6737    0.0000 C   0  0
   13.6153    9.6737    0.0000 C   0  0
   12.8835   10.0929    0.0000 C   0  0
   12.1516    9.6737    0.0000 C   0  0
   11.4198    9.6737    0.0000 C   0  0
   10.6880   10.0929    0.0000 C   0  0
    9.9561    9.6737    0.0000 C   0  0
    9.2243   10.0929    0.0000 C   0  0
    8.4925    9.6737    0.0000 C   0  0
    7.7606   10.0929    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012166

> <Synonyms>
LMGL03012166

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012166

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24846

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8036    7.4034    0.0000 C   0  0
   21.0773    6.9853    0.0000 C   0  0  1  0  0  0
   20.3512    7.4034    0.0000 C   0  0
   19.6249    6.9853    0.0000 O   0  0
   18.8989    7.4034    0.0000 C   0  0
   18.8989    8.2427    0.0000 O   0  0
   20.6576    6.2591    0.0000 O   0  0
   19.9315    5.8395    0.0000 C   0  0
   19.9315    5.0000    0.0000 O   0  0
   19.2054    6.2591    0.0000 C   0  0
   18.1727    6.9853    0.0000 C   0  0
   21.8036    8.2420    0.0000 O   0  0
   22.3965    8.8350    0.0000 C   0  0
   22.3965    9.6735    0.0000 C   0  0
   23.1227    8.4156    0.0000 O   0  0
   18.4737    5.8395    0.0000 C   0  0
   17.7419    6.2591    0.0000 C   0  0
   17.0101    5.8395    0.0000 C   0  0
   16.2782    5.8395    0.0000 C   0  0
   15.5464    6.2591    0.0000 C   0  0
   14.8146    5.8395    0.0000 C   0  0
   14.0828    5.8395    0.0000 C   0  0
   13.3509    6.2591    0.0000 C   0  0
   12.6191    5.8395    0.0000 C   0  0
   11.8873    5.8395    0.0000 C   0  0
   11.1555    6.2591    0.0000 C   0  0
   10.4236    5.8395    0.0000 C   0  0
    9.6918    5.8395    0.0000 C   0  0
    8.9600    6.2591    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4963    6.2591    0.0000 C   0  0
    6.7645    5.8395    0.0000 C   0  0
    6.0327    6.2591    0.0000 C   0  0
   17.4410    7.4034    0.0000 C   0  0
   16.7092    6.9853    0.0000 C   0  0
   15.9774    7.4034    0.0000 C   0  0
   15.2455    7.4034    0.0000 C   0  0
   14.5137    6.9853    0.0000 C   0  0
   13.7819    7.4034    0.0000 C   0  0
   13.0501    7.4034    0.0000 C   0  0
   12.3182    6.9853    0.0000 C   0  0
   11.5864    7.4034    0.0000 C   0  0
   10.8546    7.4034    0.0000 C   0  0
   10.1228    6.9853    0.0000 C   0  0
    9.3909    7.4034    0.0000 C   0  0
    8.6591    7.4034    0.0000 C   0  0
    7.9273    6.9853    0.0000 C   0  0
    7.1955    7.4034    0.0000 C   0  0
    6.4636    6.9853    0.0000 C   0  0
    5.7318    7.4034    0.0000 C   0  0
    5.0000    6.9853    0.0000 C   0  0
   21.6653   10.0928    0.0000 C   0  0
   20.9334    9.6736    0.0000 C   0  0
   20.2016   10.0928    0.0000 C   0  0
   19.4698    9.6736    0.0000 C   0  0
   18.7380   10.0928    0.0000 C   0  0
   18.0061    9.6736    0.0000 C   0  0
   17.2743   10.0928    0.0000 C   0  0
   16.5425    9.6736    0.0000 C   0  0
   15.8107    9.6736    0.0000 C   0  0
   15.0788   10.0928    0.0000 C   0  0
   14.3470    9.6736    0.0000 C   0  0
   13.6152    9.6736    0.0000 C   0  0
   12.8834   10.0928    0.0000 C   0  0
   12.1516    9.6736    0.0000 C   0  0
   11.4197    9.6736    0.0000 C   0  0
   10.6879   10.0928    0.0000 C   0  0
    9.9561    9.6736    0.0000 C   0  0
    9.2243   10.0928    0.0000 C   0  0
    8.4924    9.6736    0.0000 C   0  0
    7.7606   10.0928    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012167

> <Synonyms>
LMGL03012167

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012167

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24847

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.0717    7.3807    0.0000 C   0  0
   21.3523    6.9665    0.0000 C   0  0  1  0  0  0
   20.6331    7.3807    0.0000 C   0  0
   19.9136    6.9665    0.0000 O   0  0
   19.1944    7.3807    0.0000 C   0  0
   19.1944    8.2121    0.0000 O   0  0
   20.9365    6.2472    0.0000 O   0  0
   20.2173    5.8315    0.0000 C   0  0
   20.2173    5.0000    0.0000 O   0  0
   19.4981    6.2472    0.0000 C   0  0
   18.4752    6.9665    0.0000 C   0  0
   22.0717    8.2113    0.0000 O   0  0
   22.6590    8.7987    0.0000 C   0  0
   22.6590    9.6294    0.0000 C   0  0
   23.3784    8.3833    0.0000 O   0  0
   18.7733    5.8315    0.0000 C   0  0
   18.0484    6.2472    0.0000 C   0  0
   17.3235    5.8315    0.0000 C   0  0
   16.5986    6.2472    0.0000 C   0  0
   15.8736    5.8315    0.0000 C   0  0
   15.1487    6.2472    0.0000 C   0  0
   14.4238    5.8315    0.0000 C   0  0
   13.6989    6.2472    0.0000 C   0  0
   12.9740    5.8315    0.0000 C   0  0
   12.2491    6.2472    0.0000 C   0  0
   11.5242    5.8315    0.0000 C   0  0
   10.7993    5.8315    0.0000 C   0  0
   10.0744    6.2472    0.0000 C   0  0
    9.3495    5.8315    0.0000 C   0  0
    8.6245    5.8315    0.0000 C   0  0
    7.8996    6.2472    0.0000 C   0  0
    7.1747    5.8315    0.0000 C   0  0
    6.4498    6.2472    0.0000 C   0  0
    5.7249    5.8315    0.0000 C   0  0
    5.0000    6.2472    0.0000 C   0  0
   17.7504    7.3807    0.0000 C   0  0
   17.0254    6.9665    0.0000 C   0  0
   16.3005    7.3807    0.0000 C   0  0
   15.5756    6.9665    0.0000 C   0  0
   14.8507    7.3807    0.0000 C   0  0
   14.1258    6.9665    0.0000 C   0  0
   13.4009    7.3807    0.0000 C   0  0
   12.6760    7.3807    0.0000 C   0  0
   11.9511    6.9665    0.0000 C   0  0
   11.2262    7.3807    0.0000 C   0  0
   10.5013    7.3807    0.0000 C   0  0
    9.7764    6.9665    0.0000 C   0  0
    9.0514    7.3807    0.0000 C   0  0
    8.3265    6.9665    0.0000 C   0  0
    7.6016    7.3807    0.0000 C   0  0
    6.8767    6.9665    0.0000 C   0  0
   21.9347   10.0447    0.0000 C   0  0
   21.2098    9.6295    0.0000 C   0  0
   20.4849   10.0447    0.0000 C   0  0
   19.7600    9.6295    0.0000 C   0  0
   19.0351   10.0447    0.0000 C   0  0
   18.3101    9.6295    0.0000 C   0  0
   17.5852   10.0447    0.0000 C   0  0
   16.8603    9.6295    0.0000 C   0  0
   16.1354   10.0447    0.0000 C   0  0
   15.4105    9.6295    0.0000 C   0  0
   14.6856   10.0447    0.0000 C   0  0
   13.9607   10.0447    0.0000 C   0  0
   13.2358    9.6295    0.0000 C   0  0
   12.5109   10.0447    0.0000 C   0  0
   11.7860   10.0447    0.0000 C   0  0
   11.0611    9.6295    0.0000 C   0  0
   10.3361   10.0447    0.0000 C   0  0
    9.6112    9.6295    0.0000 C   0  0
    8.8863   10.0447    0.0000 C   0  0
    8.1614    9.6295    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012168

> <Synonyms>
LMGL03012168

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012168

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24848

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1363    7.3897    0.0000 C   0  0
   21.4141    6.9740    0.0000 C   0  0  1  0  0  0
   20.6922    7.3897    0.0000 C   0  0
   19.9700    6.9740    0.0000 O   0  0
   19.2481    7.3897    0.0000 C   0  0
   19.2481    8.2242    0.0000 O   0  0
   20.9968    6.2520    0.0000 O   0  0
   20.2748    5.8347    0.0000 C   0  0
   20.2748    5.0000    0.0000 O   0  0
   19.5529    6.2520    0.0000 C   0  0
   18.5261    6.9740    0.0000 C   0  0
   22.1363    8.2235    0.0000 O   0  0
   22.7258    8.8131    0.0000 C   0  0
   22.7258    9.6469    0.0000 C   0  0
   23.4479    8.3961    0.0000 O   0  0
   18.8254    5.8347    0.0000 C   0  0
   18.0977    6.2520    0.0000 C   0  0
   17.3701    5.8347    0.0000 C   0  0
   16.6424    6.2520    0.0000 C   0  0
   15.9148    5.8347    0.0000 C   0  0
   15.1871    6.2520    0.0000 C   0  0
   14.4595    5.8347    0.0000 C   0  0
   13.7318    6.2520    0.0000 C   0  0
   13.0042    6.2520    0.0000 C   0  0
   12.2765    5.8347    0.0000 C   0  0
   11.5489    6.2520    0.0000 C   0  0
   10.8212    6.2520    0.0000 C   0  0
   10.0936    5.8347    0.0000 C   0  0
    9.3659    6.2520    0.0000 C   0  0
    8.6383    6.2520    0.0000 C   0  0
    7.9106    5.8347    0.0000 C   0  0
    7.1830    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7277    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7986    7.3897    0.0000 C   0  0
   17.0709    6.9740    0.0000 C   0  0
   16.3433    7.3897    0.0000 C   0  0
   15.6156    6.9740    0.0000 C   0  0
   14.8880    7.3897    0.0000 C   0  0
   14.1603    6.9740    0.0000 C   0  0
   13.4327    7.3897    0.0000 C   0  0
   12.7050    7.3897    0.0000 C   0  0
   11.9774    6.9740    0.0000 C   0  0
   11.2497    7.3897    0.0000 C   0  0
   10.5221    7.3897    0.0000 C   0  0
    9.7944    6.9740    0.0000 C   0  0
    9.0668    7.3897    0.0000 C   0  0
    8.3391    7.3897    0.0000 C   0  0
    7.6115    6.9740    0.0000 C   0  0
    6.8838    7.3897    0.0000 C   0  0
   21.9988   10.0637    0.0000 C   0  0
   21.2711    9.6470    0.0000 C   0  0
   20.5434   10.0637    0.0000 C   0  0
   19.8158    9.6470    0.0000 C   0  0
   19.0881   10.0637    0.0000 C   0  0
   18.3605    9.6470    0.0000 C   0  0
   17.6328   10.0637    0.0000 C   0  0
   16.9052    9.6470    0.0000 C   0  0
   16.1775   10.0637    0.0000 C   0  0
   15.4499    9.6470    0.0000 C   0  0
   14.7222   10.0637    0.0000 C   0  0
   13.9946   10.0637    0.0000 C   0  0
   13.2669    9.6470    0.0000 C   0  0
   12.5393   10.0637    0.0000 C   0  0
   11.8116   10.0637    0.0000 C   0  0
   11.0840    9.6470    0.0000 C   0  0
   10.3563   10.0637    0.0000 C   0  0
    9.6287    9.6470    0.0000 C   0  0
    8.9010   10.0637    0.0000 C   0  0
    8.1734    9.6470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012169

> <Synonyms>
LMGL03012169

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012169

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24849

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.9744    7.3672    0.0000 C   0  0
   21.2590    6.9553    0.0000 C   0  0  1  0  0  0
   20.5439    7.3672    0.0000 C   0  0
   19.8286    6.9553    0.0000 O   0  0
   19.1135    7.3672    0.0000 C   0  0
   19.1135    8.1937    0.0000 O   0  0
   20.8457    6.2401    0.0000 O   0  0
   20.1305    5.8268    0.0000 C   0  0
   20.1305    5.0000    0.0000 O   0  0
   19.4154    6.2401    0.0000 C   0  0
   18.3983    6.9553    0.0000 C   0  0
   21.9744    8.1930    0.0000 O   0  0
   22.5583    8.7771    0.0000 C   0  0
   22.5583    9.6030    0.0000 C   0  0
   23.2736    8.3640    0.0000 O   0  0
   18.6948    5.8268    0.0000 C   0  0
   17.9740    6.2401    0.0000 C   0  0
   17.2532    5.8268    0.0000 C   0  0
   16.5324    6.2401    0.0000 C   0  0
   15.8116    5.8268    0.0000 C   0  0
   15.0909    6.2401    0.0000 C   0  0
   14.3701    5.8268    0.0000 C   0  0
   13.6493    6.2401    0.0000 C   0  0
   12.9285    5.8268    0.0000 C   0  0
   12.2078    6.2401    0.0000 C   0  0
   11.4870    5.8268    0.0000 C   0  0
   10.7662    5.8268    0.0000 C   0  0
   10.0454    6.2401    0.0000 C   0  0
    9.3247    5.8268    0.0000 C   0  0
    8.6039    6.2401    0.0000 C   0  0
    7.8831    5.8268    0.0000 C   0  0
    7.1623    6.2401    0.0000 C   0  0
    6.4416    5.8268    0.0000 C   0  0
    5.7208    6.2401    0.0000 C   0  0
    5.0000    5.8268    0.0000 C   0  0
   17.6777    7.3672    0.0000 C   0  0
   16.9569    6.9553    0.0000 C   0  0
   16.2361    7.3672    0.0000 C   0  0
   15.5153    6.9553    0.0000 C   0  0
   14.7946    7.3672    0.0000 C   0  0
   14.0738    6.9553    0.0000 C   0  0
   13.3530    7.3672    0.0000 C   0  0
   12.6322    6.9553    0.0000 C   0  0
   11.9114    7.3672    0.0000 C   0  0
   11.1907    6.9553    0.0000 C   0  0
   10.4699    7.3672    0.0000 C   0  0
    9.7491    6.9553    0.0000 C   0  0
    9.0283    7.3672    0.0000 C   0  0
    8.3076    6.9553    0.0000 C   0  0
    7.5868    7.3672    0.0000 C   0  0
    6.8660    6.9553    0.0000 C   0  0
    6.1452    7.3672    0.0000 C   0  0
   21.8381   10.0159    0.0000 C   0  0
   21.1174    9.6031    0.0000 C   0  0
   20.3966   10.0159    0.0000 C   0  0
   19.6758    9.6031    0.0000 C   0  0
   18.9550   10.0159    0.0000 C   0  0
   18.2343    9.6031    0.0000 C   0  0
   17.5135   10.0159    0.0000 C   0  0
   16.7927    9.6031    0.0000 C   0  0
   16.0719   10.0159    0.0000 C   0  0
   15.3512    9.6031    0.0000 C   0  0
   14.6304   10.0159    0.0000 C   0  0
   13.9096   10.0159    0.0000 C   0  0
   13.1888    9.6031    0.0000 C   0  0
   12.4680   10.0159    0.0000 C   0  0
   11.7473   10.0159    0.0000 C   0  0
   11.0265    9.6031    0.0000 C   0  0
   10.3057   10.0159    0.0000 C   0  0
    9.5849    9.6031    0.0000 C   0  0
    8.8642   10.0159    0.0000 C   0  0
    8.1434    9.6031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012170

> <Synonyms>
LMGL03012170

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012170

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24850

> <Molecular_Formula>
C66H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9420    7.3626    0.0000 C   0  0
   21.2280    6.9516    0.0000 C   0  0  1  0  0  0
   20.5143    7.3626    0.0000 C   0  0
   19.8003    6.9516    0.0000 O   0  0
   19.0865    7.3626    0.0000 C   0  0
   19.0865    8.1876    0.0000 O   0  0
   20.8154    6.2378    0.0000 O   0  0
   20.1016    5.8252    0.0000 C   0  0
   20.1016    5.0000    0.0000 O   0  0
   19.3879    6.2378    0.0000 C   0  0
   18.3727    6.9516    0.0000 C   0  0
   21.9420    8.1869    0.0000 O   0  0
   22.5248    8.7699    0.0000 C   0  0
   22.5248    9.5942    0.0000 C   0  0
   23.2387    8.3576    0.0000 O   0  0
   18.6686    5.8252    0.0000 C   0  0
   17.9492    6.2378    0.0000 C   0  0
   17.2298    5.8252    0.0000 C   0  0
   16.5104    6.2378    0.0000 C   0  0
   15.7910    5.8252    0.0000 C   0  0
   15.0716    6.2378    0.0000 C   0  0
   14.3522    5.8252    0.0000 C   0  0
   13.6328    6.2378    0.0000 C   0  0
   12.9134    5.8252    0.0000 C   0  0
   12.1940    6.2378    0.0000 C   0  0
   11.4746    5.8252    0.0000 C   0  0
   10.7552    6.2378    0.0000 C   0  0
   10.0358    5.8252    0.0000 C   0  0
    9.3164    6.2378    0.0000 C   0  0
    8.5970    5.8252    0.0000 C   0  0
    7.8776    6.2378    0.0000 C   0  0
    7.1582    5.8252    0.0000 C   0  0
    6.4388    6.2378    0.0000 C   0  0
    5.7194    5.8252    0.0000 C   0  0
    5.0000    6.2378    0.0000 C   0  0
   17.6534    7.3626    0.0000 C   0  0
   16.9340    6.9516    0.0000 C   0  0
   16.2146    7.3626    0.0000 C   0  0
   15.4952    6.9516    0.0000 C   0  0
   14.7758    7.3626    0.0000 C   0  0
   14.0564    6.9516    0.0000 C   0  0
   13.3370    7.3626    0.0000 C   0  0
   12.6176    6.9516    0.0000 C   0  0
   11.8982    7.3626    0.0000 C   0  0
   11.1788    6.9516    0.0000 C   0  0
   10.4594    7.3626    0.0000 C   0  0
    9.7400    6.9516    0.0000 C   0  0
    9.0206    7.3626    0.0000 C   0  0
    8.3012    6.9516    0.0000 C   0  0
    7.5818    7.3626    0.0000 C   0  0
    6.8624    6.9516    0.0000 C   0  0
    6.1430    7.3626    0.0000 C   0  0
    5.4236    6.9516    0.0000 C   0  0
   21.8060   10.0063    0.0000 C   0  0
   21.0866    9.5943    0.0000 C   0  0
   20.3672   10.0063    0.0000 C   0  0
   19.6478    9.5943    0.0000 C   0  0
   18.9284   10.0063    0.0000 C   0  0
   18.2090    9.5943    0.0000 C   0  0
   17.4896   10.0063    0.0000 C   0  0
   16.7702    9.5943    0.0000 C   0  0
   16.0508   10.0063    0.0000 C   0  0
   15.3314    9.5943    0.0000 C   0  0
   14.6120   10.0063    0.0000 C   0  0
   13.8926   10.0063    0.0000 C   0  0
   13.1732    9.5943    0.0000 C   0  0
   12.4538   10.0063    0.0000 C   0  0
   11.7344   10.0063    0.0000 C   0  0
   11.0150    9.5943    0.0000 C   0  0
   10.2956   10.0063    0.0000 C   0  0
    9.5762    9.5943    0.0000 C   0  0
    8.8568   10.0063    0.0000 C   0  0
    8.1374    9.5943    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012171

> <Synonyms>
LMGL03012171

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012171

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24851

> <Molecular_Formula>
C67H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.95544

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5499    7.3672    0.0000 C   0  0
   20.8346    6.9553    0.0000 C   0  0  1  0  0  0
   20.1195    7.3672    0.0000 C   0  0
   19.4041    6.9553    0.0000 O   0  0
   18.6890    7.3672    0.0000 C   0  0
   18.6890    8.1937    0.0000 O   0  0
   20.4212    6.2401    0.0000 O   0  0
   19.7060    5.8268    0.0000 C   0  0
   19.7060    5.0000    0.0000 O   0  0
   18.9910    6.2401    0.0000 C   0  0
   17.9739    6.9553    0.0000 C   0  0
   21.5499    8.1930    0.0000 O   0  0
   22.1339    8.7771    0.0000 C   0  0
   22.1339    9.6030    0.0000 C   0  0
   22.8491    8.3640    0.0000 O   0  0
   18.2703    5.8268    0.0000 C   0  0
   17.5495    6.2401    0.0000 C   0  0
   16.8287    5.8268    0.0000 C   0  0
   16.1080    6.2401    0.0000 C   0  0
   15.3872    5.8268    0.0000 C   0  0
   14.6664    6.2401    0.0000 C   0  0
   13.9456    5.8268    0.0000 C   0  0
   13.2249    6.2401    0.0000 C   0  0
   12.5041    5.8268    0.0000 C   0  0
   11.7833    6.2401    0.0000 C   0  0
   11.0625    5.8268    0.0000 C   0  0
   10.3418    6.2401    0.0000 C   0  0
    9.6210    5.8268    0.0000 C   0  0
    8.9002    6.2401    0.0000 C   0  0
    8.1794    5.8268    0.0000 C   0  0
    7.4586    6.2401    0.0000 C   0  0
    6.7379    5.8268    0.0000 C   0  0
    6.0171    6.2401    0.0000 C   0  0
    5.2963    5.8268    0.0000 C   0  0
   17.2532    7.3672    0.0000 C   0  0
   16.5324    6.9553    0.0000 C   0  0
   15.8116    7.3672    0.0000 C   0  0
   15.0909    6.9553    0.0000 C   0  0
   14.3701    7.3672    0.0000 C   0  0
   13.6493    6.9553    0.0000 C   0  0
   12.9285    7.3672    0.0000 C   0  0
   12.2078    6.9553    0.0000 C   0  0
   11.4870    7.3672    0.0000 C   0  0
   10.7662    7.3672    0.0000 C   0  0
   10.0454    6.9553    0.0000 C   0  0
    9.3247    7.3672    0.0000 C   0  0
    8.6039    6.9553    0.0000 C   0  0
    7.8831    7.3672    0.0000 C   0  0
    7.1623    6.9553    0.0000 C   0  0
    6.4416    7.3672    0.0000 C   0  0
    5.7208    6.9553    0.0000 C   0  0
    5.0000    7.3672    0.0000 C   0  0
   21.4137   10.0159    0.0000 C   0  0
   20.6929    9.6031    0.0000 C   0  0
   19.9721   10.0159    0.0000 C   0  0
   19.2514    9.6031    0.0000 C   0  0
   18.5306   10.0159    0.0000 C   0  0
   17.8098    9.6031    0.0000 C   0  0
   17.0890   10.0159    0.0000 C   0  0
   16.3682    9.6031    0.0000 C   0  0
   15.6475   10.0159    0.0000 C   0  0
   14.9267    9.6031    0.0000 C   0  0
   14.2059   10.0159    0.0000 C   0  0
   13.4851   10.0159    0.0000 C   0  0
   12.7644    9.6031    0.0000 C   0  0
   12.0436   10.0159    0.0000 C   0  0
   11.3228   10.0159    0.0000 C   0  0
   10.6020    9.6031    0.0000 C   0  0
    9.8813   10.0159    0.0000 C   0  0
    9.1605    9.6031    0.0000 C   0  0
    8.4397   10.0159    0.0000 C   0  0
    7.7189    9.6031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012172

> <Synonyms>
LMGL03012172

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012172

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24852

> <Molecular_Formula>
C66H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.92414

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7402    7.3944    0.0000 C   0  0
   21.0166    6.9778    0.0000 C   0  0  1  0  0  0
   20.2933    7.3944    0.0000 C   0  0
   19.5697    6.9778    0.0000 O   0  0
   18.8464    7.3944    0.0000 C   0  0
   18.8464    8.2305    0.0000 O   0  0
   20.5985    6.2544    0.0000 O   0  0
   19.8751    5.8363    0.0000 C   0  0
   19.8751    5.0000    0.0000 O   0  0
   19.1518    6.2544    0.0000 C   0  0
   18.1230    6.9778    0.0000 C   0  0
   21.7402    8.2298    0.0000 O   0  0
   22.3309    8.8205    0.0000 C   0  0
   22.3309    9.6559    0.0000 C   0  0
   23.0543    8.4027    0.0000 O   0  0
   18.4229    5.8363    0.0000 C   0  0
   17.6938    6.2544    0.0000 C   0  0
   16.9647    5.8363    0.0000 C   0  0
   16.2357    5.8363    0.0000 C   0  0
   15.5066    6.2544    0.0000 C   0  0
   14.7776    5.8363    0.0000 C   0  0
   14.0485    5.8363    0.0000 C   0  0
   13.3194    6.2544    0.0000 C   0  0
   12.5904    5.8363    0.0000 C   0  0
   11.8613    5.8363    0.0000 C   0  0
   11.1322    6.2544    0.0000 C   0  0
   10.4032    5.8363    0.0000 C   0  0
    9.6741    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2160    5.8363    0.0000 C   0  0
    7.4869    5.8363    0.0000 C   0  0
    6.7579    6.2544    0.0000 C   0  0
    6.0288    5.8363    0.0000 C   0  0
   17.3941    7.3944    0.0000 C   0  0
   16.6650    6.9778    0.0000 C   0  0
   15.9360    7.3944    0.0000 C   0  0
   15.2069    6.9778    0.0000 C   0  0
   14.4778    7.3944    0.0000 C   0  0
   13.7488    6.9778    0.0000 C   0  0
   13.0197    7.3944    0.0000 C   0  0
   12.2906    6.9778    0.0000 C   0  0
   11.5616    7.3944    0.0000 C   0  0
   10.8325    7.3944    0.0000 C   0  0
   10.1034    6.9778    0.0000 C   0  0
    9.3744    7.3944    0.0000 C   0  0
    8.6453    7.3944    0.0000 C   0  0
    7.9163    6.9778    0.0000 C   0  0
    7.1872    7.3944    0.0000 C   0  0
    6.4581    6.9778    0.0000 C   0  0
    5.7291    7.3944    0.0000 C   0  0
    5.0000    6.9778    0.0000 C   0  0
   21.6024   10.0736    0.0000 C   0  0
   20.8733    9.6560    0.0000 C   0  0
   20.1443   10.0736    0.0000 C   0  0
   19.4152    9.6560    0.0000 C   0  0
   18.6861   10.0736    0.0000 C   0  0
   17.9571    9.6560    0.0000 C   0  0
   17.2280   10.0736    0.0000 C   0  0
   16.4990    9.6560    0.0000 C   0  0
   15.7699   10.0736    0.0000 C   0  0
   15.0408    9.6560    0.0000 C   0  0
   14.3118   10.0736    0.0000 C   0  0
   13.5827   10.0736    0.0000 C   0  0
   12.8536    9.6560    0.0000 C   0  0
   12.1246   10.0736    0.0000 C   0  0
   11.3955   10.0736    0.0000 C   0  0
   10.6664    9.6560    0.0000 C   0  0
    9.9374   10.0736    0.0000 C   0  0
    9.2083    9.6560    0.0000 C   0  0
    8.4793   10.0736    0.0000 C   0  0
    7.7502    9.6560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012173

> <Synonyms>
LMGL03012173

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012173

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24853

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7400    7.3943    0.0000 C   0  0
   21.0164    6.9778    0.0000 C   0  0  1  0  0  0
   20.2931    7.3943    0.0000 C   0  0
   19.5695    6.9778    0.0000 O   0  0
   18.8463    7.3943    0.0000 C   0  0
   18.8463    8.2304    0.0000 O   0  0
   20.5983    6.2544    0.0000 O   0  0
   19.8749    5.8363    0.0000 C   0  0
   19.8749    5.0000    0.0000 O   0  0
   19.1516    6.2544    0.0000 C   0  0
   18.1229    6.9778    0.0000 C   0  0
   21.7400    8.2297    0.0000 O   0  0
   22.3306    8.8204    0.0000 C   0  0
   22.3306    9.6558    0.0000 C   0  0
   23.0541    8.4027    0.0000 O   0  0
   18.4227    5.8363    0.0000 C   0  0
   17.6936    6.2544    0.0000 C   0  0
   16.9646    5.8363    0.0000 C   0  0
   16.2355    5.8363    0.0000 C   0  0
   15.5065    6.2544    0.0000 C   0  0
   14.7774    5.8363    0.0000 C   0  0
   14.0484    5.8363    0.0000 C   0  0
   13.3193    6.2544    0.0000 C   0  0
   12.5903    5.8363    0.0000 C   0  0
   11.8612    5.8363    0.0000 C   0  0
   11.1322    6.2544    0.0000 C   0  0
   10.4031    5.8363    0.0000 C   0  0
    9.6740    5.8363    0.0000 C   0  0
    8.9450    6.2544    0.0000 C   0  0
    8.2159    5.8363    0.0000 C   0  0
    7.4869    6.2544    0.0000 C   0  0
    6.7578    5.8363    0.0000 C   0  0
    6.0288    6.2544    0.0000 C   0  0
   17.3939    7.3943    0.0000 C   0  0
   16.6649    6.9778    0.0000 C   0  0
   15.9358    7.3943    0.0000 C   0  0
   15.2068    6.9778    0.0000 C   0  0
   14.4777    7.3943    0.0000 C   0  0
   13.7486    6.9778    0.0000 C   0  0
   13.0196    6.9778    0.0000 C   0  0
   12.2905    7.3943    0.0000 C   0  0
   11.5615    6.9778    0.0000 C   0  0
   10.8324    6.9778    0.0000 C   0  0
   10.1034    7.3943    0.0000 C   0  0
    9.3743    6.9778    0.0000 C   0  0
    8.6453    6.9778    0.0000 C   0  0
    7.9162    7.3943    0.0000 C   0  0
    7.1872    6.9778    0.0000 C   0  0
    6.4581    7.3943    0.0000 C   0  0
    5.7291    6.9778    0.0000 C   0  0
    5.0000    7.3943    0.0000 C   0  0
   21.6022   10.0735    0.0000 C   0  0
   20.8731    9.6559    0.0000 C   0  0
   20.1441   10.0735    0.0000 C   0  0
   19.4150    9.6559    0.0000 C   0  0
   18.6860   10.0735    0.0000 C   0  0
   17.9569    9.6559    0.0000 C   0  0
   17.2279   10.0735    0.0000 C   0  0
   16.4988    9.6559    0.0000 C   0  0
   15.7697   10.0735    0.0000 C   0  0
   15.0407    9.6559    0.0000 C   0  0
   14.3116   10.0735    0.0000 C   0  0
   13.5826   10.0735    0.0000 C   0  0
   12.8535    9.6559    0.0000 C   0  0
   12.1245   10.0735    0.0000 C   0  0
   11.3954   10.0735    0.0000 C   0  0
   10.6664    9.6559    0.0000 C   0  0
    9.9373   10.0735    0.0000 C   0  0
    9.2083    9.6559    0.0000 C   0  0
    8.4792   10.0735    0.0000 C   0  0
    7.7502    9.6559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012174

> <Synonyms>
LMGL03012174

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012174

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24854

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1368    7.3898    0.0000 C   0  0
   21.4146    6.9740    0.0000 C   0  0  1  0  0  0
   20.6927    7.3898    0.0000 C   0  0
   19.9705    6.9740    0.0000 O   0  0
   19.2486    7.3898    0.0000 C   0  0
   19.2486    8.2243    0.0000 O   0  0
   20.9973    6.2520    0.0000 O   0  0
   20.2753    5.8347    0.0000 C   0  0
   20.2753    5.0000    0.0000 O   0  0
   19.5534    6.2520    0.0000 C   0  0
   18.5265    6.9740    0.0000 C   0  0
   22.1368    8.2236    0.0000 O   0  0
   22.7263    8.8132    0.0000 C   0  0
   22.7263    9.6470    0.0000 C   0  0
   23.4484    8.3962    0.0000 O   0  0
   18.8258    5.8347    0.0000 C   0  0
   18.0981    6.2520    0.0000 C   0  0
   17.3705    5.8347    0.0000 C   0  0
   16.6428    6.2520    0.0000 C   0  0
   15.9151    5.8347    0.0000 C   0  0
   15.1874    5.8347    0.0000 C   0  0
   14.4598    6.2520    0.0000 C   0  0
   13.7321    5.8347    0.0000 C   0  0
   13.0044    5.8347    0.0000 C   0  0
   12.2767    6.2520    0.0000 C   0  0
   11.5491    5.8347    0.0000 C   0  0
   10.8214    5.8347    0.0000 C   0  0
   10.0937    6.2520    0.0000 C   0  0
    9.3660    5.8347    0.0000 C   0  0
    8.6384    5.8347    0.0000 C   0  0
    7.9107    6.2520    0.0000 C   0  0
    7.1830    5.8347    0.0000 C   0  0
    6.4553    6.2520    0.0000 C   0  0
    5.7277    5.8347    0.0000 C   0  0
    5.0000    6.2520    0.0000 C   0  0
   17.7990    7.3898    0.0000 C   0  0
   17.0713    6.9740    0.0000 C   0  0
   16.3436    7.3898    0.0000 C   0  0
   15.6159    6.9740    0.0000 C   0  0
   14.8883    7.3898    0.0000 C   0  0
   14.1606    6.9740    0.0000 C   0  0
   13.4329    7.3898    0.0000 C   0  0
   12.7053    6.9740    0.0000 C   0  0
   11.9776    7.3898    0.0000 C   0  0
   11.2499    6.9740    0.0000 C   0  0
   10.5222    7.3898    0.0000 C   0  0
    9.7946    6.9740    0.0000 C   0  0
    9.0669    7.3898    0.0000 C   0  0
    8.3392    6.9740    0.0000 C   0  0
    7.6115    7.3898    0.0000 C   0  0
    6.8839    6.9740    0.0000 C   0  0
   21.9993   10.0639    0.0000 C   0  0
   21.2716    9.6471    0.0000 C   0  0
   20.5439   10.0639    0.0000 C   0  0
   19.8162    9.6471    0.0000 C   0  0
   19.0886   10.0639    0.0000 C   0  0
   18.3609   10.0639    0.0000 C   0  0
   17.6332    9.6471    0.0000 C   0  0
   16.9055   10.0639    0.0000 C   0  0
   16.1779   10.0639    0.0000 C   0  0
   15.4502    9.6471    0.0000 C   0  0
   14.7225   10.0639    0.0000 C   0  0
   13.9949   10.0639    0.0000 C   0  0
   13.2672    9.6471    0.0000 C   0  0
   12.5395   10.0639    0.0000 C   0  0
   11.8118   10.0639    0.0000 C   0  0
   11.0842    9.6471    0.0000 C   0  0
   10.3565   10.0639    0.0000 C   0  0
    9.6288    9.6471    0.0000 C   0  0
    8.9011   10.0639    0.0000 C   0  0
    8.1735    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012175

> <Synonyms>
LMGL03012175

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012175

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24855

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1041    7.3852    0.0000 C   0  0
   21.3833    6.9703    0.0000 C   0  0  1  0  0  0
   20.6628    7.3852    0.0000 C   0  0
   19.9419    6.9703    0.0000 O   0  0
   19.2214    7.3852    0.0000 C   0  0
   19.2214    8.2182    0.0000 O   0  0
   20.9668    6.2496    0.0000 O   0  0
   20.2462    5.8331    0.0000 C   0  0
   20.2462    5.0000    0.0000 O   0  0
   19.5256    6.2496    0.0000 C   0  0
   18.5007    6.9703    0.0000 C   0  0
   22.1041    8.2174    0.0000 O   0  0
   22.6925    8.8059    0.0000 C   0  0
   22.6925    9.6381    0.0000 C   0  0
   23.4133    8.3897    0.0000 O   0  0
   18.7994    5.8331    0.0000 C   0  0
   18.0731    6.2496    0.0000 C   0  0
   17.3469    5.8331    0.0000 C   0  0
   16.6206    6.2496    0.0000 C   0  0
   15.8943    5.8331    0.0000 C   0  0
   15.1680    6.2496    0.0000 C   0  0
   14.4417    5.8331    0.0000 C   0  0
   13.7154    6.2496    0.0000 C   0  0
   12.9891    5.8331    0.0000 C   0  0
   12.2629    6.2496    0.0000 C   0  0
   11.5366    5.8331    0.0000 C   0  0
   10.8103    5.8331    0.0000 C   0  0
   10.0840    6.2496    0.0000 C   0  0
    9.3577    5.8331    0.0000 C   0  0
    8.6314    5.8331    0.0000 C   0  0
    7.9051    6.2496    0.0000 C   0  0
    7.1789    5.8331    0.0000 C   0  0
    6.4526    6.2496    0.0000 C   0  0
    5.7263    5.8331    0.0000 C   0  0
    5.0000    6.2496    0.0000 C   0  0
   17.7746    7.3852    0.0000 C   0  0
   17.0483    6.9703    0.0000 C   0  0
   16.3220    7.3852    0.0000 C   0  0
   15.5957    6.9703    0.0000 C   0  0
   14.8694    7.3852    0.0000 C   0  0
   14.1431    6.9703    0.0000 C   0  0
   13.4168    7.3852    0.0000 C   0  0
   12.6906    7.3852    0.0000 C   0  0
   11.9643    6.9703    0.0000 C   0  0
   11.2380    7.3852    0.0000 C   0  0
   10.5117    6.9703    0.0000 C   0  0
    9.7854    7.3852    0.0000 C   0  0
    9.0591    6.9703    0.0000 C   0  0
    8.3328    7.3852    0.0000 C   0  0
    7.6066    6.9703    0.0000 C   0  0
    6.8803    7.3852    0.0000 C   0  0
   21.9668   10.0542    0.0000 C   0  0
   21.2406    9.6382    0.0000 C   0  0
   20.5143   10.0542    0.0000 C   0  0
   19.7880    9.6382    0.0000 C   0  0
   19.0617   10.0542    0.0000 C   0  0
   18.3354   10.0542    0.0000 C   0  0
   17.6091    9.6382    0.0000 C   0  0
   16.8828   10.0542    0.0000 C   0  0
   16.1566   10.0542    0.0000 C   0  0
   15.4303    9.6382    0.0000 C   0  0
   14.7040   10.0542    0.0000 C   0  0
   13.9777   10.0542    0.0000 C   0  0
   13.2514    9.6382    0.0000 C   0  0
   12.5251   10.0542    0.0000 C   0  0
   11.7988   10.0542    0.0000 C   0  0
   11.0726    9.6382    0.0000 C   0  0
   10.3463   10.0542    0.0000 C   0  0
    9.6200    9.6382    0.0000 C   0  0
    8.8937   10.0542    0.0000 C   0  0
    8.1674    9.6382    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012176

> <Synonyms>
LMGL03012176

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012176

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24856

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1690    7.3943    0.0000 C   0  0
   21.4454    6.9777    0.0000 C   0  0  1  0  0  0
   20.7221    7.3943    0.0000 C   0  0
   19.9985    6.9777    0.0000 O   0  0
   19.2753    7.3943    0.0000 C   0  0
   19.2753    8.2303    0.0000 O   0  0
   21.0273    6.2544    0.0000 O   0  0
   20.3039    5.8363    0.0000 C   0  0
   20.3039    5.0000    0.0000 O   0  0
   19.5807    6.2544    0.0000 C   0  0
   18.5519    6.9777    0.0000 C   0  0
   22.1690    8.2296    0.0000 O   0  0
   22.7596    8.8204    0.0000 C   0  0
   22.7596    9.6557    0.0000 C   0  0
   23.4830    8.4026    0.0000 O   0  0
   18.8517    5.8363    0.0000 C   0  0
   18.1227    6.2544    0.0000 C   0  0
   17.3937    5.8363    0.0000 C   0  0
   16.6646    6.2544    0.0000 C   0  0
   15.9356    5.8363    0.0000 C   0  0
   15.2065    6.2544    0.0000 C   0  0
   14.4775    5.8363    0.0000 C   0  0
   13.7485    6.2544    0.0000 C   0  0
   13.0194    6.2544    0.0000 C   0  0
   12.2904    5.8363    0.0000 C   0  0
   11.5613    6.2544    0.0000 C   0  0
   10.8323    6.2544    0.0000 C   0  0
   10.1033    5.8363    0.0000 C   0  0
    9.3742    6.2544    0.0000 C   0  0
    8.6452    6.2544    0.0000 C   0  0
    7.9162    5.8363    0.0000 C   0  0
    7.1871    6.2544    0.0000 C   0  0
    6.4581    5.8363    0.0000 C   0  0
    5.7290    6.2544    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8230    7.3943    0.0000 C   0  0
   17.0939    6.9777    0.0000 C   0  0
   16.3649    7.3943    0.0000 C   0  0
   15.6359    6.9777    0.0000 C   0  0
   14.9068    7.3943    0.0000 C   0  0
   14.1778    6.9777    0.0000 C   0  0
   13.4487    7.3943    0.0000 C   0  0
   12.7197    7.3943    0.0000 C   0  0
   11.9907    6.9777    0.0000 C   0  0
   11.2616    7.3943    0.0000 C   0  0
   10.5326    7.3943    0.0000 C   0  0
    9.8036    6.9777    0.0000 C   0  0
    9.0745    7.3943    0.0000 C   0  0
    8.3455    6.9777    0.0000 C   0  0
    7.6164    7.3943    0.0000 C   0  0
    6.8874    6.9777    0.0000 C   0  0
   22.0311   10.0734    0.0000 C   0  0
   21.3021    9.6558    0.0000 C   0  0
   20.5731   10.0734    0.0000 C   0  0
   19.8440    9.6558    0.0000 C   0  0
   19.1150   10.0734    0.0000 C   0  0
   18.3860   10.0734    0.0000 C   0  0
   17.6569    9.6558    0.0000 C   0  0
   16.9279   10.0734    0.0000 C   0  0
   16.1988   10.0734    0.0000 C   0  0
   15.4698    9.6558    0.0000 C   0  0
   14.7408   10.0734    0.0000 C   0  0
   14.0117   10.0734    0.0000 C   0  0
   13.2827    9.6558    0.0000 C   0  0
   12.5536   10.0734    0.0000 C   0  0
   11.8246   10.0734    0.0000 C   0  0
   11.0956    9.6558    0.0000 C   0  0
   10.3665   10.0734    0.0000 C   0  0
    9.6375    9.6558    0.0000 C   0  0
    8.9085   10.0734    0.0000 C   0  0
    8.1794    9.6558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012177

> <Synonyms>
LMGL03012177

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012177

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24857

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1362    7.3897    0.0000 C   0  0
   21.4140    6.9739    0.0000 C   0  0  1  0  0  0
   20.6921    7.3897    0.0000 C   0  0
   19.9699    6.9739    0.0000 O   0  0
   19.2480    7.3897    0.0000 C   0  0
   19.2480    8.2242    0.0000 O   0  0
   20.9967    6.2520    0.0000 O   0  0
   20.2747    5.8347    0.0000 C   0  0
   20.2747    5.0000    0.0000 O   0  0
   19.5528    6.2520    0.0000 C   0  0
   18.5260    6.9739    0.0000 C   0  0
   22.1362    8.2235    0.0000 O   0  0
   22.7256    8.8131    0.0000 C   0  0
   22.7256    9.6468    0.0000 C   0  0
   23.4477    8.3961    0.0000 O   0  0
   18.8253    5.8347    0.0000 C   0  0
   18.0976    6.2520    0.0000 C   0  0
   17.3700    5.8347    0.0000 C   0  0
   16.6423    6.2520    0.0000 C   0  0
   15.9147    5.8347    0.0000 C   0  0
   15.1870    6.2520    0.0000 C   0  0
   14.4594    5.8347    0.0000 C   0  0
   13.7317    6.2520    0.0000 C   0  0
   13.0041    5.8347    0.0000 C   0  0
   12.2765    6.2520    0.0000 C   0  0
   11.5488    5.8347    0.0000 C   0  0
   10.8212    5.8347    0.0000 C   0  0
   10.0935    6.2520    0.0000 C   0  0
    9.3659    5.8347    0.0000 C   0  0
    8.6382    6.2520    0.0000 C   0  0
    7.9106    5.8347    0.0000 C   0  0
    7.1829    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7276    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7985    7.3897    0.0000 C   0  0
   17.0708    6.9739    0.0000 C   0  0
   16.3432    7.3897    0.0000 C   0  0
   15.6155    6.9739    0.0000 C   0  0
   14.8879    7.3897    0.0000 C   0  0
   14.1602    6.9739    0.0000 C   0  0
   13.4326    7.3897    0.0000 C   0  0
   12.7050    7.3897    0.0000 C   0  0
   11.9773    6.9739    0.0000 C   0  0
   11.2497    7.3897    0.0000 C   0  0
   10.5220    7.3897    0.0000 C   0  0
    9.7944    6.9739    0.0000 C   0  0
    9.0667    7.3897    0.0000 C   0  0
    8.3391    7.3897    0.0000 C   0  0
    7.6114    6.9739    0.0000 C   0  0
    6.8838    7.3897    0.0000 C   0  0
   21.9986   10.0637    0.0000 C   0  0
   21.2710    9.6469    0.0000 C   0  0
   20.5433   10.0637    0.0000 C   0  0
   19.8157    9.6469    0.0000 C   0  0
   19.0880   10.0637    0.0000 C   0  0
   18.3604   10.0637    0.0000 C   0  0
   17.6327    9.6469    0.0000 C   0  0
   16.9051   10.0637    0.0000 C   0  0
   16.1774   10.0637    0.0000 C   0  0
   15.4498    9.6469    0.0000 C   0  0
   14.7222   10.0637    0.0000 C   0  0
   13.9945   10.0637    0.0000 C   0  0
   13.2669    9.6469    0.0000 C   0  0
   12.5392   10.0637    0.0000 C   0  0
   11.8116   10.0637    0.0000 C   0  0
   11.0839    9.6469    0.0000 C   0  0
   10.3563   10.0637    0.0000 C   0  0
    9.6286    9.6469    0.0000 C   0  0
    8.9010   10.0637    0.0000 C   0  0
    8.1733    9.6469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012178

> <Synonyms>
LMGL03012178

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012178

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24858

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0058    7.3715    0.0000 C   0  0
   21.2891    6.9589    0.0000 C   0  0  1  0  0  0
   20.5727    7.3715    0.0000 C   0  0
   19.8560    6.9589    0.0000 O   0  0
   19.1396    7.3715    0.0000 C   0  0
   19.1396    8.1996    0.0000 O   0  0
   20.8750    6.2424    0.0000 O   0  0
   20.1585    5.8283    0.0000 C   0  0
   20.1585    5.0000    0.0000 O   0  0
   19.4421    6.2424    0.0000 C   0  0
   18.4231    6.9589    0.0000 C   0  0
   22.0058    8.1989    0.0000 O   0  0
   22.5908    8.7841    0.0000 C   0  0
   22.5908    9.6115    0.0000 C   0  0
   23.3074    8.3702    0.0000 O   0  0
   18.7201    5.8283    0.0000 C   0  0
   17.9980    6.2424    0.0000 C   0  0
   17.2759    5.8283    0.0000 C   0  0
   16.5537    6.2424    0.0000 C   0  0
   15.8316    5.8283    0.0000 C   0  0
   15.1095    6.2424    0.0000 C   0  0
   14.3874    5.8283    0.0000 C   0  0
   13.6653    6.2424    0.0000 C   0  0
   12.9432    5.8283    0.0000 C   0  0
   12.2211    6.2424    0.0000 C   0  0
   11.4990    5.8283    0.0000 C   0  0
   10.7769    6.2424    0.0000 C   0  0
   10.0548    5.8283    0.0000 C   0  0
    9.3327    6.2424    0.0000 C   0  0
    8.6105    5.8283    0.0000 C   0  0
    7.8884    6.2424    0.0000 C   0  0
    7.1663    5.8283    0.0000 C   0  0
    6.4442    6.2424    0.0000 C   0  0
    5.7221    5.8283    0.0000 C   0  0
    5.0000    6.2424    0.0000 C   0  0
   17.7011    7.3715    0.0000 C   0  0
   16.9790    6.9589    0.0000 C   0  0
   16.2569    7.3715    0.0000 C   0  0
   15.5348    6.9589    0.0000 C   0  0
   14.8127    7.3715    0.0000 C   0  0
   14.0905    6.9589    0.0000 C   0  0
   13.3684    7.3715    0.0000 C   0  0
   12.6463    6.9589    0.0000 C   0  0
   11.9242    7.3715    0.0000 C   0  0
   11.2021    6.9589    0.0000 C   0  0
   10.4800    7.3715    0.0000 C   0  0
    9.7579    6.9589    0.0000 C   0  0
    9.0358    7.3715    0.0000 C   0  0
    8.3137    6.9589    0.0000 C   0  0
    7.5916    7.3715    0.0000 C   0  0
    6.8695    6.9589    0.0000 C   0  0
    6.1474    7.3715    0.0000 C   0  0
   21.8693   10.0252    0.0000 C   0  0
   21.1472    9.6116    0.0000 C   0  0
   20.4251   10.0252    0.0000 C   0  0
   19.7029    9.6116    0.0000 C   0  0
   18.9808   10.0252    0.0000 C   0  0
   18.2587   10.0252    0.0000 C   0  0
   17.5366    9.6116    0.0000 C   0  0
   16.8145   10.0252    0.0000 C   0  0
   16.0924   10.0252    0.0000 C   0  0
   15.3703    9.6116    0.0000 C   0  0
   14.6482   10.0252    0.0000 C   0  0
   13.9261   10.0252    0.0000 C   0  0
   13.2040    9.6116    0.0000 C   0  0
   12.4819   10.0252    0.0000 C   0  0
   11.7597   10.0252    0.0000 C   0  0
   11.0376    9.6116    0.0000 C   0  0
   10.3155   10.0252    0.0000 C   0  0
    9.5934    9.6116    0.0000 C   0  0
    8.8713   10.0252    0.0000 C   0  0
    8.1492    9.6116    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012179

> <Synonyms>
LMGL03012179

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012179

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24859

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5807    7.3716    0.0000 C   0  0
   20.8640    6.9589    0.0000 C   0  0  1  0  0  0
   20.1476    7.3716    0.0000 C   0  0
   19.4309    6.9589    0.0000 O   0  0
   18.7145    7.3716    0.0000 C   0  0
   18.7145    8.1997    0.0000 O   0  0
   20.4499    6.2424    0.0000 O   0  0
   19.7334    5.8283    0.0000 C   0  0
   19.7334    5.0000    0.0000 O   0  0
   19.0170    6.2424    0.0000 C   0  0
   17.9980    6.9589    0.0000 C   0  0
   21.5807    8.1990    0.0000 O   0  0
   22.1657    8.7841    0.0000 C   0  0
   22.1657    9.6115    0.0000 C   0  0
   22.8824    8.3703    0.0000 O   0  0
   18.2950    5.8283    0.0000 C   0  0
   17.5729    6.2424    0.0000 C   0  0
   16.8508    5.8283    0.0000 C   0  0
   16.1286    6.2424    0.0000 C   0  0
   15.4065    5.8283    0.0000 C   0  0
   14.6844    6.2424    0.0000 C   0  0
   13.9623    5.8283    0.0000 C   0  0
   13.2402    6.2424    0.0000 C   0  0
   12.5181    5.8283    0.0000 C   0  0
   11.7959    6.2424    0.0000 C   0  0
   11.0738    5.8283    0.0000 C   0  0
   10.3517    6.2424    0.0000 C   0  0
    9.6296    5.8283    0.0000 C   0  0
    8.9075    6.2424    0.0000 C   0  0
    8.1853    5.8283    0.0000 C   0  0
    7.4632    6.2424    0.0000 C   0  0
    6.7411    5.8283    0.0000 C   0  0
    6.0190    6.2424    0.0000 C   0  0
    5.2969    5.8283    0.0000 C   0  0
   17.2760    7.3716    0.0000 C   0  0
   16.5539    6.9589    0.0000 C   0  0
   15.8318    7.3716    0.0000 C   0  0
   15.1097    6.9589    0.0000 C   0  0
   14.3875    7.3716    0.0000 C   0  0
   13.6654    6.9589    0.0000 C   0  0
   12.9433    7.3716    0.0000 C   0  0
   12.2212    6.9589    0.0000 C   0  0
   11.4991    7.3716    0.0000 C   0  0
   10.7769    6.9589    0.0000 C   0  0
   10.0548    7.3716    0.0000 C   0  0
    9.3327    6.9589    0.0000 C   0  0
    8.6106    7.3716    0.0000 C   0  0
    7.8885    6.9589    0.0000 C   0  0
    7.1664    7.3716    0.0000 C   0  0
    6.4442    6.9589    0.0000 C   0  0
    5.7221    7.3716    0.0000 C   0  0
    5.0000    6.9589    0.0000 C   0  0
   21.4442   10.0252    0.0000 C   0  0
   20.7221    9.6116    0.0000 C   0  0
   20.0000   10.0252    0.0000 C   0  0
   19.2779    9.6116    0.0000 C   0  0
   18.5558   10.0252    0.0000 C   0  0
   17.8336   10.0252    0.0000 C   0  0
   17.1115    9.6116    0.0000 C   0  0
   16.3894   10.0252    0.0000 C   0  0
   15.6673   10.0252    0.0000 C   0  0
   14.9452    9.6116    0.0000 C   0  0
   14.2231   10.0252    0.0000 C   0  0
   13.5009   10.0252    0.0000 C   0  0
   12.7788    9.6116    0.0000 C   0  0
   12.0567   10.0252    0.0000 C   0  0
   11.3346   10.0252    0.0000 C   0  0
   10.6125    9.6116    0.0000 C   0  0
    9.8903   10.0252    0.0000 C   0  0
    9.1682    9.6116    0.0000 C   0  0
    8.4461   10.0252    0.0000 C   0  0
    7.7240    9.6116    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012180

> <Synonyms>
LMGL03012180

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012180

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24860

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7722    7.3989    0.0000 C   0  0
   21.0472    6.9816    0.0000 C   0  0  1  0  0  0
   20.3225    7.3989    0.0000 C   0  0
   19.5975    6.9816    0.0000 O   0  0
   18.8729    7.3989    0.0000 C   0  0
   18.8729    8.2366    0.0000 O   0  0
   20.6283    6.2568    0.0000 O   0  0
   19.9035    5.8379    0.0000 C   0  0
   19.9035    5.0000    0.0000 O   0  0
   19.1789    6.2568    0.0000 C   0  0
   18.1481    6.9816    0.0000 C   0  0
   21.7722    8.2359    0.0000 O   0  0
   22.3639    8.8278    0.0000 C   0  0
   22.3639    9.6648    0.0000 C   0  0
   23.0888    8.4092    0.0000 O   0  0
   18.4485    5.8379    0.0000 C   0  0
   17.7180    6.2568    0.0000 C   0  0
   16.9876    5.8379    0.0000 C   0  0
   16.2571    5.8379    0.0000 C   0  0
   15.5267    6.2568    0.0000 C   0  0
   14.7962    5.8379    0.0000 C   0  0
   14.0658    5.8379    0.0000 C   0  0
   13.3353    6.2568    0.0000 C   0  0
   12.6049    5.8379    0.0000 C   0  0
   11.8744    5.8379    0.0000 C   0  0
   11.1439    6.2568    0.0000 C   0  0
   10.4135    5.8379    0.0000 C   0  0
    9.6830    5.8379    0.0000 C   0  0
    8.9526    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4917    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0308    5.8379    0.0000 C   0  0
   17.4177    7.3989    0.0000 C   0  0
   16.6873    6.9816    0.0000 C   0  0
   15.9568    7.3989    0.0000 C   0  0
   15.2264    6.9816    0.0000 C   0  0
   14.4959    7.3989    0.0000 C   0  0
   13.7655    6.9816    0.0000 C   0  0
   13.0350    7.3989    0.0000 C   0  0
   12.3046    6.9816    0.0000 C   0  0
   11.5741    7.3989    0.0000 C   0  0
   10.8436    7.3989    0.0000 C   0  0
   10.1132    6.9816    0.0000 C   0  0
    9.3827    7.3989    0.0000 C   0  0
    8.6523    6.9816    0.0000 C   0  0
    7.9218    7.3989    0.0000 C   0  0
    7.1914    6.9816    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7305    6.9816    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6341   10.0833    0.0000 C   0  0
   20.9036    9.6649    0.0000 C   0  0
   20.1732   10.0833    0.0000 C   0  0
   19.4427    9.6649    0.0000 C   0  0
   18.7123   10.0833    0.0000 C   0  0
   17.9818   10.0833    0.0000 C   0  0
   17.2514    9.6649    0.0000 C   0  0
   16.5209   10.0833    0.0000 C   0  0
   15.7905   10.0833    0.0000 C   0  0
   15.0600    9.6649    0.0000 C   0  0
   14.3295   10.0833    0.0000 C   0  0
   13.5991   10.0833    0.0000 C   0  0
   12.8686    9.6649    0.0000 C   0  0
   12.1382   10.0833    0.0000 C   0  0
   11.4077   10.0833    0.0000 C   0  0
   10.6773    9.6649    0.0000 C   0  0
    9.9468   10.0833    0.0000 C   0  0
    9.2164    9.6649    0.0000 C   0  0
    8.4859   10.0833    0.0000 C   0  0
    7.7554    9.6649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012181

> <Synonyms>
LMGL03012181

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012181

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24861

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7720    7.3989    0.0000 C   0  0
   21.0470    6.9815    0.0000 C   0  0  1  0  0  0
   20.3223    7.3989    0.0000 C   0  0
   19.5974    6.9815    0.0000 O   0  0
   18.8727    7.3989    0.0000 C   0  0
   18.8727    8.2366    0.0000 O   0  0
   20.6281    6.2568    0.0000 O   0  0
   19.9033    5.8379    0.0000 C   0  0
   19.9033    5.0000    0.0000 O   0  0
   19.1787    6.2568    0.0000 C   0  0
   18.1479    6.9815    0.0000 C   0  0
   21.7720    8.2359    0.0000 O   0  0
   22.3637    8.8277    0.0000 C   0  0
   22.3637    9.6647    0.0000 C   0  0
   23.0886    8.4092    0.0000 O   0  0
   18.4483    5.8379    0.0000 C   0  0
   17.7179    6.2568    0.0000 C   0  0
   16.9874    5.8379    0.0000 C   0  0
   16.2570    5.8379    0.0000 C   0  0
   15.5265    6.2568    0.0000 C   0  0
   14.7961    5.8379    0.0000 C   0  0
   14.0656    5.8379    0.0000 C   0  0
   13.3352    6.2568    0.0000 C   0  0
   12.6048    5.8379    0.0000 C   0  0
   11.8743    5.8379    0.0000 C   0  0
   11.1439    6.2568    0.0000 C   0  0
   10.4134    5.8379    0.0000 C   0  0
    9.6830    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4916    6.2568    0.0000 C   0  0
    6.7612    5.8379    0.0000 C   0  0
    6.0307    6.2568    0.0000 C   0  0
   17.4176    7.3989    0.0000 C   0  0
   16.6871    6.9815    0.0000 C   0  0
   15.9567    7.3989    0.0000 C   0  0
   15.2262    6.9815    0.0000 C   0  0
   14.4958    7.3989    0.0000 C   0  0
   13.7654    6.9815    0.0000 C   0  0
   13.0349    7.3989    0.0000 C   0  0
   12.3045    6.9815    0.0000 C   0  0
   11.5740    7.3989    0.0000 C   0  0
   10.8436    7.3989    0.0000 C   0  0
   10.1131    6.9815    0.0000 C   0  0
    9.3827    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9218    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    6.9815    0.0000 C   0  0
    5.7304    7.3989    0.0000 C   0  0
    5.0000    6.9815    0.0000 C   0  0
   21.6339   10.0832    0.0000 C   0  0
   20.9034    9.6648    0.0000 C   0  0
   20.1730   10.0832    0.0000 C   0  0
   19.4425    9.6648    0.0000 C   0  0
   18.7121   10.0832    0.0000 C   0  0
   17.9816   10.0832    0.0000 C   0  0
   17.2512    9.6648    0.0000 C   0  0
   16.5208   10.0832    0.0000 C   0  0
   15.7903   10.0832    0.0000 C   0  0
   15.0599    9.6648    0.0000 C   0  0
   14.3294   10.0832    0.0000 C   0  0
   13.5990   10.0832    0.0000 C   0  0
   12.8685    9.6648    0.0000 C   0  0
   12.1381   10.0832    0.0000 C   0  0
   11.4076   10.0832    0.0000 C   0  0
   10.6772    9.6648    0.0000 C   0  0
    9.9467   10.0832    0.0000 C   0  0
    9.2163    9.6648    0.0000 C   0  0
    8.4859   10.0832    0.0000 C   0  0
    7.7554    9.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012182

> <Synonyms>
LMGL03012182

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012182

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24862

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7717    7.3989    0.0000 C   0  0
   21.0468    6.9815    0.0000 C   0  0  1  0  0  0
   20.3221    7.3989    0.0000 C   0  0
   19.5972    6.9815    0.0000 O   0  0
   18.8725    7.3989    0.0000 C   0  0
   18.8725    8.2365    0.0000 O   0  0
   20.6279    6.2568    0.0000 O   0  0
   19.9031    5.8379    0.0000 C   0  0
   19.9031    5.0000    0.0000 O   0  0
   19.1785    6.2568    0.0000 C   0  0
   18.1478    6.9815    0.0000 C   0  0
   21.7717    8.2358    0.0000 O   0  0
   22.3635    8.8277    0.0000 C   0  0
   22.3635    9.6646    0.0000 C   0  0
   23.0884    8.4091    0.0000 O   0  0
   18.4482    5.8379    0.0000 C   0  0
   17.7177    6.2568    0.0000 C   0  0
   16.9873    5.8379    0.0000 C   0  0
   16.2568    6.2568    0.0000 C   0  0
   15.5264    5.8379    0.0000 C   0  0
   14.7960    6.2568    0.0000 C   0  0
   14.0655    6.2568    0.0000 C   0  0
   13.3351    5.8379    0.0000 C   0  0
   12.6047    6.2568    0.0000 C   0  0
   11.8742    6.2568    0.0000 C   0  0
   11.1438    5.8379    0.0000 C   0  0
   10.4133    6.2568    0.0000 C   0  0
    9.6829    6.2568    0.0000 C   0  0
    8.9525    5.8379    0.0000 C   0  0
    8.2220    6.2568    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4174    7.3989    0.0000 C   0  0
   16.6870    6.9815    0.0000 C   0  0
   15.9565    7.3989    0.0000 C   0  0
   15.2261    6.9815    0.0000 C   0  0
   14.4957    7.3989    0.0000 C   0  0
   13.7652    6.9815    0.0000 C   0  0
   13.0348    6.9815    0.0000 C   0  0
   12.3044    7.3989    0.0000 C   0  0
   11.5739    6.9815    0.0000 C   0  0
   10.8435    6.9815    0.0000 C   0  0
   10.1131    7.3989    0.0000 C   0  0
    9.3826    6.9815    0.0000 C   0  0
    8.6522    6.9815    0.0000 C   0  0
    7.9217    7.3989    0.0000 C   0  0
    7.1913    6.9815    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7304    6.9815    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6337   10.0831    0.0000 C   0  0
   20.9032    9.6648    0.0000 C   0  0
   20.1728   10.0831    0.0000 C   0  0
   19.4424    9.6648    0.0000 C   0  0
   18.7119   10.0831    0.0000 C   0  0
   17.9815   10.0831    0.0000 C   0  0
   17.2510    9.6648    0.0000 C   0  0
   16.5206   10.0831    0.0000 C   0  0
   15.7902   10.0831    0.0000 C   0  0
   15.0597    9.6648    0.0000 C   0  0
   14.3293   10.0831    0.0000 C   0  0
   13.5989   10.0831    0.0000 C   0  0
   12.8684    9.6648    0.0000 C   0  0
   12.1380   10.0831    0.0000 C   0  0
   11.4076   10.0831    0.0000 C   0  0
   10.6771    9.6648    0.0000 C   0  0
    9.9467   10.0831    0.0000 C   0  0
    9.2162    9.6648    0.0000 C   0  0
    8.4858   10.0831    0.0000 C   0  0
    7.7554    9.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012183

> <Synonyms>
LMGL03012183

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012183

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24863

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2400    7.4042    0.0000 C   0  0
   21.5134    6.9859    0.0000 C   0  0  1  0  0  0
   20.7872    7.4042    0.0000 C   0  0
   20.0606    6.9859    0.0000 O   0  0
   19.3343    7.4042    0.0000 C   0  0
   19.3343    8.2437    0.0000 O   0  0
   21.0936    6.2595    0.0000 O   0  0
   20.3672    5.8397    0.0000 C   0  0
   20.3672    5.0000    0.0000 O   0  0
   19.6410    6.2595    0.0000 C   0  0
   18.6080    6.9859    0.0000 C   0  0
   22.2400    8.2430    0.0000 O   0  0
   22.8330    8.8362    0.0000 C   0  0
   22.8330    9.6750    0.0000 C   0  0
   23.5595    8.4167    0.0000 O   0  0
   18.9090    5.8397    0.0000 C   0  0
   18.1770    6.2595    0.0000 C   0  0
   17.4449    5.8397    0.0000 C   0  0
   16.7129    6.2595    0.0000 C   0  0
   15.9808    5.8397    0.0000 C   0  0
   15.2488    5.8397    0.0000 C   0  0
   14.5167    6.2595    0.0000 C   0  0
   13.7846    5.8397    0.0000 C   0  0
   13.0526    5.8397    0.0000 C   0  0
   12.3205    6.2595    0.0000 C   0  0
   11.5885    5.8397    0.0000 C   0  0
   10.8564    5.8397    0.0000 C   0  0
   10.1244    6.2595    0.0000 C   0  0
    9.3923    5.8397    0.0000 C   0  0
    8.6603    5.8397    0.0000 C   0  0
    7.9282    6.2595    0.0000 C   0  0
    7.1962    5.8397    0.0000 C   0  0
    6.4641    5.8397    0.0000 C   0  0
    5.7321    6.2595    0.0000 C   0  0
    5.0000    5.8397    0.0000 C   0  0
   17.8760    7.4042    0.0000 C   0  0
   17.1440    6.9859    0.0000 C   0  0
   16.4119    7.4042    0.0000 C   0  0
   15.6799    6.9859    0.0000 C   0  0
   14.9478    7.4042    0.0000 C   0  0
   14.2157    6.9859    0.0000 C   0  0
   13.4837    7.4042    0.0000 C   0  0
   12.7516    7.4042    0.0000 C   0  0
   12.0196    6.9859    0.0000 C   0  0
   11.2875    7.4042    0.0000 C   0  0
   10.5555    6.9859    0.0000 C   0  0
    9.8234    7.4042    0.0000 C   0  0
    9.0914    6.9859    0.0000 C   0  0
    8.3593    7.4042    0.0000 C   0  0
    7.6273    6.9859    0.0000 C   0  0
   22.1016   10.0944    0.0000 C   0  0
   21.3695    9.6751    0.0000 C   0  0
   20.6375   10.0944    0.0000 C   0  0
   19.9054    9.6751    0.0000 C   0  0
   19.1734   10.0944    0.0000 C   0  0
   18.4413   10.0944    0.0000 C   0  0
   17.7093    9.6751    0.0000 C   0  0
   16.9772   10.0944    0.0000 C   0  0
   16.2452   10.0944    0.0000 C   0  0
   15.5131    9.6751    0.0000 C   0  0
   14.7811   10.0944    0.0000 C   0  0
   14.0490   10.0944    0.0000 C   0  0
   13.3169    9.6751    0.0000 C   0  0
   12.5849   10.0944    0.0000 C   0  0
   11.8528   10.0944    0.0000 C   0  0
   11.1208    9.6751    0.0000 C   0  0
   10.3887   10.0944    0.0000 C   0  0
    9.6567   10.0944    0.0000 C   0  0
    8.9246    9.6751    0.0000 C   0  0
    8.1926   10.0944    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012184

> <Synonyms>
LMGL03012184

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012184

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24864

> <Molecular_Formula>
C64H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2397    7.4042    0.0000 C   0  0
   21.5132    6.9859    0.0000 C   0  0  1  0  0  0
   20.7869    7.4042    0.0000 C   0  0
   20.0604    6.9859    0.0000 O   0  0
   19.3341    7.4042    0.0000 C   0  0
   19.3341    8.2437    0.0000 O   0  0
   21.0934    6.2595    0.0000 O   0  0
   20.3670    5.8397    0.0000 C   0  0
   20.3670    5.0000    0.0000 O   0  0
   19.6408    6.2595    0.0000 C   0  0
   18.6078    6.9859    0.0000 C   0  0
   22.2397    8.2430    0.0000 O   0  0
   22.8328    8.8361    0.0000 C   0  0
   22.8328    9.6749    0.0000 C   0  0
   23.5593    8.4166    0.0000 O   0  0
   18.9088    5.8397    0.0000 C   0  0
   18.1768    6.2595    0.0000 C   0  0
   17.4448    5.8397    0.0000 C   0  0
   16.7127    6.2595    0.0000 C   0  0
   15.9807    5.8397    0.0000 C   0  0
   15.2486    5.8397    0.0000 C   0  0
   14.5166    6.2595    0.0000 C   0  0
   13.7845    5.8397    0.0000 C   0  0
   13.0525    5.8397    0.0000 C   0  0
   12.3204    6.2595    0.0000 C   0  0
   11.5884    5.8397    0.0000 C   0  0
   10.8564    5.8397    0.0000 C   0  0
   10.1243    6.2595    0.0000 C   0  0
    9.3923    5.8397    0.0000 C   0  0
    8.6602    5.8397    0.0000 C   0  0
    7.9282    6.2595    0.0000 C   0  0
    7.1961    5.8397    0.0000 C   0  0
    6.4641    6.2595    0.0000 C   0  0
    5.7320    5.8397    0.0000 C   0  0
    5.0000    6.2595    0.0000 C   0  0
   17.8759    7.4042    0.0000 C   0  0
   17.1438    6.9859    0.0000 C   0  0
   16.4118    7.4042    0.0000 C   0  0
   15.6797    6.9859    0.0000 C   0  0
   14.9477    7.4042    0.0000 C   0  0
   14.2156    6.9859    0.0000 C   0  0
   13.4836    7.4042    0.0000 C   0  0
   12.7515    7.4042    0.0000 C   0  0
   12.0195    6.9859    0.0000 C   0  0
   11.2874    7.4042    0.0000 C   0  0
   10.5554    7.4042    0.0000 C   0  0
    9.8234    6.9859    0.0000 C   0  0
    9.0913    7.4042    0.0000 C   0  0
    8.3593    6.9859    0.0000 C   0  0
    7.6272    7.4042    0.0000 C   0  0
   22.1014   10.0943    0.0000 C   0  0
   21.3693    9.6750    0.0000 C   0  0
   20.6373   10.0943    0.0000 C   0  0
   19.9052    9.6750    0.0000 C   0  0
   19.1732   10.0943    0.0000 C   0  0
   18.4412   10.0943    0.0000 C   0  0
   17.7091    9.6750    0.0000 C   0  0
   16.9771   10.0943    0.0000 C   0  0
   16.2450   10.0943    0.0000 C   0  0
   15.5130    9.6750    0.0000 C   0  0
   14.7809   10.0943    0.0000 C   0  0
   14.0489   10.0943    0.0000 C   0  0
   13.3168    9.6750    0.0000 C   0  0
   12.5848   10.0943    0.0000 C   0  0
   11.8527   10.0943    0.0000 C   0  0
   11.1207    9.6750    0.0000 C   0  0
   10.3887   10.0943    0.0000 C   0  0
    9.6566   10.0943    0.0000 C   0  0
    8.9246    9.6750    0.0000 C   0  0
    8.1925   10.0943    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012185

> <Synonyms>
LMGL03012185

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012185

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24865

> <Molecular_Formula>
C64H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1043    7.3853    0.0000 C   0  0
   21.3834    6.9703    0.0000 C   0  0  1  0  0  0
   20.6629    7.3853    0.0000 C   0  0
   19.9420    6.9703    0.0000 O   0  0
   19.2215    7.3853    0.0000 C   0  0
   19.2215    8.2182    0.0000 O   0  0
   20.9669    6.2496    0.0000 O   0  0
   20.2463    5.8331    0.0000 C   0  0
   20.2463    5.0000    0.0000 O   0  0
   19.5257    6.2496    0.0000 C   0  0
   18.5009    6.9703    0.0000 C   0  0
   22.1043    8.2175    0.0000 O   0  0
   22.6927    8.8060    0.0000 C   0  0
   22.6927    9.6382    0.0000 C   0  0
   23.4134    8.3898    0.0000 O   0  0
   18.7996    5.8331    0.0000 C   0  0
   18.0733    6.2496    0.0000 C   0  0
   17.3470    5.8331    0.0000 C   0  0
   16.6207    6.2496    0.0000 C   0  0
   15.8944    5.8331    0.0000 C   0  0
   15.1681    6.2496    0.0000 C   0  0
   14.4418    5.8331    0.0000 C   0  0
   13.7155    6.2496    0.0000 C   0  0
   12.9892    5.8331    0.0000 C   0  0
   12.2629    6.2496    0.0000 C   0  0
   11.5366    5.8331    0.0000 C   0  0
   10.8103    5.8331    0.0000 C   0  0
   10.0840    6.2496    0.0000 C   0  0
    9.3578    5.8331    0.0000 C   0  0
    8.6315    5.8331    0.0000 C   0  0
    7.9052    6.2496    0.0000 C   0  0
    7.1789    5.8331    0.0000 C   0  0
    6.4526    6.2496    0.0000 C   0  0
    5.7263    5.8331    0.0000 C   0  0
    5.0000    6.2496    0.0000 C   0  0
   17.7747    7.3853    0.0000 C   0  0
   17.0484    6.9703    0.0000 C   0  0
   16.3221    7.3853    0.0000 C   0  0
   15.5958    6.9703    0.0000 C   0  0
   14.8695    7.3853    0.0000 C   0  0
   14.1432    6.9703    0.0000 C   0  0
   13.4169    7.3853    0.0000 C   0  0
   12.6906    6.9703    0.0000 C   0  0
   11.9643    7.3853    0.0000 C   0  0
   11.2380    6.9703    0.0000 C   0  0
   10.5118    7.3853    0.0000 C   0  0
    9.7855    6.9703    0.0000 C   0  0
    9.0592    7.3853    0.0000 C   0  0
    8.3329    6.9703    0.0000 C   0  0
    7.6066    7.3853    0.0000 C   0  0
    6.8803    6.9703    0.0000 C   0  0
   21.9670   10.0543    0.0000 C   0  0
   21.2407    9.6383    0.0000 C   0  0
   20.5144   10.0543    0.0000 C   0  0
   19.7881    9.6383    0.0000 C   0  0
   19.0618   10.0543    0.0000 C   0  0
   18.3355   10.0543    0.0000 C   0  0
   17.6092    9.6383    0.0000 C   0  0
   16.8829   10.0543    0.0000 C   0  0
   16.1567   10.0543    0.0000 C   0  0
   15.4304    9.6383    0.0000 C   0  0
   14.7041   10.0543    0.0000 C   0  0
   13.9778   10.0543    0.0000 C   0  0
   13.2515    9.6383    0.0000 C   0  0
   12.5252   10.0543    0.0000 C   0  0
   11.7989   10.0543    0.0000 C   0  0
   11.0726    9.6383    0.0000 C   0  0
   10.3463   10.0543    0.0000 C   0  0
    9.6200   10.0543    0.0000 C   0  0
    8.8937    9.6383    0.0000 C   0  0
    8.1674   10.0543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012186

> <Synonyms>
LMGL03012186

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012186

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24866

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1691    7.3943    0.0000 C   0  0
   21.4455    6.9777    0.0000 C   0  0  1  0  0  0
   20.7223    7.3943    0.0000 C   0  0
   19.9987    6.9777    0.0000 O   0  0
   19.2754    7.3943    0.0000 C   0  0
   19.2754    8.2304    0.0000 O   0  0
   21.0274    6.2544    0.0000 O   0  0
   20.3041    5.8363    0.0000 C   0  0
   20.3041    5.0000    0.0000 O   0  0
   19.5808    6.2544    0.0000 C   0  0
   18.5520    6.9777    0.0000 C   0  0
   22.1691    8.2297    0.0000 O   0  0
   22.7597    8.8204    0.0000 C   0  0
   22.7597    9.6558    0.0000 C   0  0
   23.4832    8.4026    0.0000 O   0  0
   18.8518    5.8363    0.0000 C   0  0
   18.1228    6.2544    0.0000 C   0  0
   17.3938    5.8363    0.0000 C   0  0
   16.6647    6.2544    0.0000 C   0  0
   15.9357    5.8363    0.0000 C   0  0
   15.2066    6.2544    0.0000 C   0  0
   14.4776    5.8363    0.0000 C   0  0
   13.7485    6.2544    0.0000 C   0  0
   13.0195    6.2544    0.0000 C   0  0
   12.2904    5.8363    0.0000 C   0  0
   11.5614    6.2544    0.0000 C   0  0
   10.8324    6.2544    0.0000 C   0  0
   10.1033    5.8363    0.0000 C   0  0
    9.3743    6.2544    0.0000 C   0  0
    8.6452    6.2544    0.0000 C   0  0
    7.9162    5.8363    0.0000 C   0  0
    7.1871    6.2544    0.0000 C   0  0
    6.4581    5.8363    0.0000 C   0  0
    5.7290    6.2544    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8231    7.3943    0.0000 C   0  0
   17.0940    6.9777    0.0000 C   0  0
   16.3650    7.3943    0.0000 C   0  0
   15.6360    6.9777    0.0000 C   0  0
   14.9069    7.3943    0.0000 C   0  0
   14.1779    6.9777    0.0000 C   0  0
   13.4488    7.3943    0.0000 C   0  0
   12.7198    7.3943    0.0000 C   0  0
   11.9907    6.9777    0.0000 C   0  0
   11.2617    7.3943    0.0000 C   0  0
   10.5326    6.9777    0.0000 C   0  0
    9.8036    7.3943    0.0000 C   0  0
    9.0745    6.9777    0.0000 C   0  0
    8.3455    7.3943    0.0000 C   0  0
    7.6165    6.9777    0.0000 C   0  0
    6.8874    7.3943    0.0000 C   0  0
   22.0313   10.0734    0.0000 C   0  0
   21.3022    9.6559    0.0000 C   0  0
   20.5732   10.0734    0.0000 C   0  0
   19.8442    9.6559    0.0000 C   0  0
   19.1151   10.0734    0.0000 C   0  0
   18.3861   10.0734    0.0000 C   0  0
   17.6570    9.6559    0.0000 C   0  0
   16.9280   10.0734    0.0000 C   0  0
   16.1989   10.0734    0.0000 C   0  0
   15.4699    9.6559    0.0000 C   0  0
   14.7408   10.0734    0.0000 C   0  0
   14.0118   10.0734    0.0000 C   0  0
   13.2828    9.6559    0.0000 C   0  0
   12.5537   10.0734    0.0000 C   0  0
   11.8247   10.0734    0.0000 C   0  0
   11.0956    9.6559    0.0000 C   0  0
   10.3666   10.0734    0.0000 C   0  0
    9.6375   10.0734    0.0000 C   0  0
    8.9085    9.6559    0.0000 C   0  0
    8.1794   10.0734    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012187

> <Synonyms>
LMGL03012187

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012187

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24867

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1363    7.3897    0.0000 C   0  0
   21.4141    6.9740    0.0000 C   0  0  1  0  0  0
   20.6922    7.3897    0.0000 C   0  0
   19.9700    6.9740    0.0000 O   0  0
   19.2481    7.3897    0.0000 C   0  0
   19.2481    8.2242    0.0000 O   0  0
   20.9968    6.2520    0.0000 O   0  0
   20.2748    5.8347    0.0000 C   0  0
   20.2748    5.0000    0.0000 O   0  0
   19.5529    6.2520    0.0000 C   0  0
   18.5261    6.9740    0.0000 C   0  0
   22.1363    8.2235    0.0000 O   0  0
   22.7258    8.8131    0.0000 C   0  0
   22.7258    9.6469    0.0000 C   0  0
   23.4479    8.3961    0.0000 O   0  0
   18.8254    5.8347    0.0000 C   0  0
   18.0977    6.2520    0.0000 C   0  0
   17.3701    5.8347    0.0000 C   0  0
   16.6424    6.2520    0.0000 C   0  0
   15.9148    5.8347    0.0000 C   0  0
   15.1871    6.2520    0.0000 C   0  0
   14.4595    5.8347    0.0000 C   0  0
   13.7318    6.2520    0.0000 C   0  0
   13.0042    5.8347    0.0000 C   0  0
   12.2765    6.2520    0.0000 C   0  0
   11.5489    5.8347    0.0000 C   0  0
   10.8212    5.8347    0.0000 C   0  0
   10.0936    6.2520    0.0000 C   0  0
    9.3659    5.8347    0.0000 C   0  0
    8.6383    6.2520    0.0000 C   0  0
    7.9106    5.8347    0.0000 C   0  0
    7.1830    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7277    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7986    7.3897    0.0000 C   0  0
   17.0709    6.9740    0.0000 C   0  0
   16.3433    7.3897    0.0000 C   0  0
   15.6156    6.9740    0.0000 C   0  0
   14.8880    7.3897    0.0000 C   0  0
   14.1603    6.9740    0.0000 C   0  0
   13.4327    7.3897    0.0000 C   0  0
   12.7050    7.3897    0.0000 C   0  0
   11.9774    6.9740    0.0000 C   0  0
   11.2497    7.3897    0.0000 C   0  0
   10.5221    7.3897    0.0000 C   0  0
    9.7944    6.9740    0.0000 C   0  0
    9.0668    7.3897    0.0000 C   0  0
    8.3391    6.9740    0.0000 C   0  0
    7.6115    7.3897    0.0000 C   0  0
    6.8838    6.9740    0.0000 C   0  0
   21.9988   10.0637    0.0000 C   0  0
   21.2711    9.6470    0.0000 C   0  0
   20.5434   10.0637    0.0000 C   0  0
   19.8158    9.6470    0.0000 C   0  0
   19.0881   10.0637    0.0000 C   0  0
   18.3605   10.0637    0.0000 C   0  0
   17.6328    9.6470    0.0000 C   0  0
   16.9052   10.0637    0.0000 C   0  0
   16.1775   10.0637    0.0000 C   0  0
   15.4499    9.6470    0.0000 C   0  0
   14.7222   10.0637    0.0000 C   0  0
   13.9946   10.0637    0.0000 C   0  0
   13.2669    9.6470    0.0000 C   0  0
   12.5393   10.0637    0.0000 C   0  0
   11.8116   10.0637    0.0000 C   0  0
   11.0840    9.6470    0.0000 C   0  0
   10.3563   10.0637    0.0000 C   0  0
    9.6287   10.0637    0.0000 C   0  0
    8.9010    9.6470    0.0000 C   0  0
    8.1734   10.0637    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
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 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012188

> <Synonyms>
LMGL03012188

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012188

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24868

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1361    7.3897    0.0000 C   0  0
   21.4139    6.9739    0.0000 C   0  0  1  0  0  0
   20.6920    7.3897    0.0000 C   0  0
   19.9698    6.9739    0.0000 O   0  0
   19.2479    7.3897    0.0000 C   0  0
   19.2479    8.2242    0.0000 O   0  0
   20.9966    6.2519    0.0000 O   0  0
   20.2746    5.8347    0.0000 C   0  0
   20.2746    5.0000    0.0000 O   0  0
   19.5527    6.2519    0.0000 C   0  0
   18.5260    6.9739    0.0000 C   0  0
   22.1361    8.2235    0.0000 O   0  0
   22.7256    8.8130    0.0000 C   0  0
   22.7256    9.6468    0.0000 C   0  0
   23.4477    8.3961    0.0000 O   0  0
   18.8252    5.8347    0.0000 C   0  0
   18.0976    6.2519    0.0000 C   0  0
   17.3699    5.8347    0.0000 C   0  0
   16.6423    6.2519    0.0000 C   0  0
   15.9146    5.8347    0.0000 C   0  0
   15.1870    6.2519    0.0000 C   0  0
   14.4594    5.8347    0.0000 C   0  0
   13.7317    6.2519    0.0000 C   0  0
   13.0041    5.8347    0.0000 C   0  0
   12.2764    6.2519    0.0000 C   0  0
   11.5488    5.8347    0.0000 C   0  0
   10.8211    6.2519    0.0000 C   0  0
   10.0935    5.8347    0.0000 C   0  0
    9.3659    6.2519    0.0000 C   0  0
    8.6382    5.8347    0.0000 C   0  0
    7.9106    6.2519    0.0000 C   0  0
    7.1829    5.8347    0.0000 C   0  0
    6.4553    6.2519    0.0000 C   0  0
    5.7276    5.8347    0.0000 C   0  0
    5.0000    6.2519    0.0000 C   0  0
   17.7984    7.3897    0.0000 C   0  0
   17.0708    6.9739    0.0000 C   0  0
   16.3431    7.3897    0.0000 C   0  0
   15.6155    6.9739    0.0000 C   0  0
   14.8879    7.3897    0.0000 C   0  0
   14.1602    6.9739    0.0000 C   0  0
   13.4326    7.3897    0.0000 C   0  0
   12.7049    7.3897    0.0000 C   0  0
   11.9773    6.9739    0.0000 C   0  0
   11.2496    7.3897    0.0000 C   0  0
   10.5220    7.3897    0.0000 C   0  0
    9.7944    6.9739    0.0000 C   0  0
    9.0667    7.3897    0.0000 C   0  0
    8.3391    7.3897    0.0000 C   0  0
    7.6114    6.9739    0.0000 C   0  0
    6.8838    7.3897    0.0000 C   0  0
   21.9985   10.0637    0.0000 C   0  0
   21.2709    9.6469    0.0000 C   0  0
   20.5433   10.0637    0.0000 C   0  0
   19.8156    9.6469    0.0000 C   0  0
   19.0880   10.0637    0.0000 C   0  0
   18.3603   10.0637    0.0000 C   0  0
   17.6327    9.6469    0.0000 C   0  0
   16.9050   10.0637    0.0000 C   0  0
   16.1774   10.0637    0.0000 C   0  0
   15.4498    9.6469    0.0000 C   0  0
   14.7221   10.0637    0.0000 C   0  0
   13.9945   10.0637    0.0000 C   0  0
   13.2668    9.6469    0.0000 C   0  0
   12.5392   10.0637    0.0000 C   0  0
   11.8115   10.0637    0.0000 C   0  0
   11.0839    9.6469    0.0000 C   0  0
   10.3563   10.0637    0.0000 C   0  0
    9.6286   10.0637    0.0000 C   0  0
    8.9010    9.6469    0.0000 C   0  0
    8.1733   10.0637    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012189

> <Synonyms>
LMGL03012189

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012189

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24869

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.3164    7.3763    0.0000 C   0  0
   20.5983    6.9629    0.0000 C   0  0  1  0  0  0
   19.8804    7.3763    0.0000 C   0  0
   19.1623    6.9629    0.0000 O   0  0
   18.4445    7.3763    0.0000 C   0  0
   18.4445    8.2061    0.0000 O   0  0
   20.1833    6.2449    0.0000 O   0  0
   19.4654    5.8300    0.0000 C   0  0
   19.4654    5.0000    0.0000 O   0  0
   18.7475    6.2449    0.0000 C   0  0
   17.7265    6.9629    0.0000 C   0  0
   21.3164    8.2054    0.0000 O   0  0
   21.9026    8.7917    0.0000 C   0  0
   21.9026    9.6207    0.0000 C   0  0
   22.6206    8.3770    0.0000 O   0  0
   18.0241    5.8300    0.0000 C   0  0
   17.3005    6.2449    0.0000 C   0  0
   16.5770    5.8300    0.0000 C   0  0
   15.8534    6.2449    0.0000 C   0  0
   15.1298    5.8300    0.0000 C   0  0
   14.4063    6.2449    0.0000 C   0  0
   13.6827    5.8300    0.0000 C   0  0
   12.9592    6.2449    0.0000 C   0  0
   12.2356    5.8300    0.0000 C   0  0
   11.5120    6.2449    0.0000 C   0  0
   10.7885    5.8300    0.0000 C   0  0
   10.0649    6.2449    0.0000 C   0  0
    9.3414    5.8300    0.0000 C   0  0
    8.6178    6.2449    0.0000 C   0  0
    7.8942    5.8300    0.0000 C   0  0
    7.1707    6.2449    0.0000 C   0  0
    6.4471    5.8300    0.0000 C   0  0
    5.7236    6.2449    0.0000 C   0  0
    5.0000    5.8300    0.0000 C   0  0
   17.0031    7.3763    0.0000 C   0  0
   16.2795    6.9629    0.0000 C   0  0
   15.5559    7.3763    0.0000 C   0  0
   14.8324    6.9629    0.0000 C   0  0
   14.1088    7.3763    0.0000 C   0  0
   13.3853    6.9629    0.0000 C   0  0
   12.6617    7.3763    0.0000 C   0  0
   11.9381    6.9629    0.0000 C   0  0
   11.2146    7.3763    0.0000 C   0  0
   10.4910    6.9629    0.0000 C   0  0
    9.7675    7.3763    0.0000 C   0  0
    9.0439    6.9629    0.0000 C   0  0
    8.3203    7.3763    0.0000 C   0  0
    7.5968    6.9629    0.0000 C   0  0
    6.8732    7.3763    0.0000 C   0  0
    6.1497    6.9629    0.0000 C   0  0
    5.4261    7.3763    0.0000 C   0  0
   21.1796   10.0353    0.0000 C   0  0
   20.4561    9.6208    0.0000 C   0  0
   19.7325   10.0353    0.0000 C   0  0
   19.0089    9.6208    0.0000 C   0  0
   18.2854   10.0353    0.0000 C   0  0
   17.5618   10.0353    0.0000 C   0  0
   16.8382    9.6208    0.0000 C   0  0
   16.1147   10.0353    0.0000 C   0  0
   15.3911   10.0353    0.0000 C   0  0
   14.6676    9.6208    0.0000 C   0  0
   13.9440   10.0353    0.0000 C   0  0
   13.2204   10.0353    0.0000 C   0  0
   12.4969    9.6208    0.0000 C   0  0
   11.7733   10.0353    0.0000 C   0  0
   11.0498   10.0353    0.0000 C   0  0
   10.3262    9.6208    0.0000 C   0  0
    9.6026   10.0353    0.0000 C   0  0
    8.8791   10.0353    0.0000 C   0  0
    8.1555    9.6208    0.0000 C   0  0
    7.4320   10.0353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012190

> <Synonyms>
LMGL03012190

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012190

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24870

> <Molecular_Formula>
C65H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7723    7.3990    0.0000 C   0  0
   21.0473    6.9816    0.0000 C   0  0  1  0  0  0
   20.3227    7.3990    0.0000 C   0  0
   19.5977    6.9816    0.0000 O   0  0
   18.8730    7.3990    0.0000 C   0  0
   18.8730    8.2367    0.0000 O   0  0
   20.6284    6.2568    0.0000 O   0  0
   19.9037    5.8379    0.0000 C   0  0
   19.9037    5.0000    0.0000 O   0  0
   19.1790    6.2568    0.0000 C   0  0
   18.1482    6.9816    0.0000 C   0  0
   21.7723    8.2359    0.0000 O   0  0
   22.3641    8.8278    0.0000 C   0  0
   22.3641    9.6648    0.0000 C   0  0
   23.0890    8.4092    0.0000 O   0  0
   18.4486    5.8379    0.0000 C   0  0
   17.7182    6.2568    0.0000 C   0  0
   16.9877    5.8379    0.0000 C   0  0
   16.2572    5.8379    0.0000 C   0  0
   15.5268    6.2568    0.0000 C   0  0
   14.7963    5.8379    0.0000 C   0  0
   14.0658    5.8379    0.0000 C   0  0
   13.3354    6.2568    0.0000 C   0  0
   12.6049    5.8379    0.0000 C   0  0
   11.8745    5.8379    0.0000 C   0  0
   11.1440    6.2568    0.0000 C   0  0
   10.4135    5.8379    0.0000 C   0  0
    9.6831    5.8379    0.0000 C   0  0
    8.9526    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4917    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0308    5.8379    0.0000 C   0  0
   17.4179    7.3990    0.0000 C   0  0
   16.6874    6.9816    0.0000 C   0  0
   15.9569    7.3990    0.0000 C   0  0
   15.2265    6.9816    0.0000 C   0  0
   14.4960    7.3990    0.0000 C   0  0
   13.7655    6.9816    0.0000 C   0  0
   13.0351    7.3990    0.0000 C   0  0
   12.3046    6.9816    0.0000 C   0  0
   11.5742    7.3990    0.0000 C   0  0
   10.8437    6.9816    0.0000 C   0  0
   10.1132    7.3990    0.0000 C   0  0
    9.3828    6.9816    0.0000 C   0  0
    8.6523    7.3990    0.0000 C   0  0
    7.9218    6.9816    0.0000 C   0  0
    7.1914    7.3990    0.0000 C   0  0
    6.4609    6.9816    0.0000 C   0  0
    5.7305    7.3990    0.0000 C   0  0
    5.0000    6.9816    0.0000 C   0  0
   21.6342   10.0833    0.0000 C   0  0
   20.9038    9.6649    0.0000 C   0  0
   20.1733   10.0833    0.0000 C   0  0
   19.4429    9.6649    0.0000 C   0  0
   18.7124   10.0833    0.0000 C   0  0
   17.9819   10.0833    0.0000 C   0  0
   17.2515    9.6649    0.0000 C   0  0
   16.5210   10.0833    0.0000 C   0  0
   15.7905   10.0833    0.0000 C   0  0
   15.0601    9.6649    0.0000 C   0  0
   14.3296   10.0833    0.0000 C   0  0
   13.5992   10.0833    0.0000 C   0  0
   12.8687    9.6649    0.0000 C   0  0
   12.1382   10.0833    0.0000 C   0  0
   11.4078   10.0833    0.0000 C   0  0
   10.6773    9.6649    0.0000 C   0  0
    9.9468   10.0833    0.0000 C   0  0
    9.2164   10.0833    0.0000 C   0  0
    8.4859    9.6649    0.0000 C   0  0
    7.7555   10.0833    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012191

> <Synonyms>
LMGL03012191

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012191

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24871

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7721    7.3989    0.0000 C   0  0
   21.0471    6.9816    0.0000 C   0  0  1  0  0  0
   20.3225    7.3989    0.0000 C   0  0
   19.5975    6.9816    0.0000 O   0  0
   18.8728    7.3989    0.0000 C   0  0
   18.8728    8.2366    0.0000 O   0  0
   20.6282    6.2568    0.0000 O   0  0
   19.9035    5.8379    0.0000 C   0  0
   19.9035    5.0000    0.0000 O   0  0
   19.1788    6.2568    0.0000 C   0  0
   18.1480    6.9816    0.0000 C   0  0
   21.7721    8.2359    0.0000 O   0  0
   22.3639    8.8278    0.0000 C   0  0
   22.3639    9.6648    0.0000 C   0  0
   23.0887    8.4092    0.0000 O   0  0
   18.4484    5.8379    0.0000 C   0  0
   17.7180    6.2568    0.0000 C   0  0
   16.9875    5.8379    0.0000 C   0  0
   16.2571    5.8379    0.0000 C   0  0
   15.5266    6.2568    0.0000 C   0  0
   14.7962    5.8379    0.0000 C   0  0
   14.0657    5.8379    0.0000 C   0  0
   13.3353    6.2568    0.0000 C   0  0
   12.6048    5.8379    0.0000 C   0  0
   11.8744    5.8379    0.0000 C   0  0
   11.1439    6.2568    0.0000 C   0  0
   10.4135    5.8379    0.0000 C   0  0
    9.6830    5.8379    0.0000 C   0  0
    8.9526    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4917    6.2568    0.0000 C   0  0
    6.7612    5.8379    0.0000 C   0  0
    6.0308    6.2568    0.0000 C   0  0
   17.4177    7.3989    0.0000 C   0  0
   16.6872    6.9816    0.0000 C   0  0
   15.9568    7.3989    0.0000 C   0  0
   15.2263    6.9816    0.0000 C   0  0
   14.4959    7.3989    0.0000 C   0  0
   13.7654    6.9816    0.0000 C   0  0
   13.0350    7.3989    0.0000 C   0  0
   12.3045    6.9816    0.0000 C   0  0
   11.5741    7.3989    0.0000 C   0  0
   10.8436    7.3989    0.0000 C   0  0
   10.1132    6.9816    0.0000 C   0  0
    9.3827    7.3989    0.0000 C   0  0
    8.6523    6.9816    0.0000 C   0  0
    7.9218    7.3989    0.0000 C   0  0
    7.1914    6.9816    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7305    6.9816    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6340   10.0832    0.0000 C   0  0
   20.9036    9.6649    0.0000 C   0  0
   20.1731   10.0832    0.0000 C   0  0
   19.4427    9.6649    0.0000 C   0  0
   18.7122   10.0832    0.0000 C   0  0
   17.9818   10.0832    0.0000 C   0  0
   17.2513    9.6649    0.0000 C   0  0
   16.5209   10.0832    0.0000 C   0  0
   15.7904   10.0832    0.0000 C   0  0
   15.0600    9.6649    0.0000 C   0  0
   14.3295   10.0832    0.0000 C   0  0
   13.5990   10.0832    0.0000 C   0  0
   12.8686    9.6649    0.0000 C   0  0
   12.1381   10.0832    0.0000 C   0  0
   11.4077   10.0832    0.0000 C   0  0
   10.6772    9.6649    0.0000 C   0  0
    9.9468   10.0832    0.0000 C   0  0
    9.2163   10.0832    0.0000 C   0  0
    8.4859    9.6649    0.0000 C   0  0
    7.7554   10.0832    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012192

> <Synonyms>
LMGL03012192

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012192

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24872

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7719    7.3989    0.0000 C   0  0
   21.0469    6.9815    0.0000 C   0  0  1  0  0  0
   20.3223    7.3989    0.0000 C   0  0
   19.5973    6.9815    0.0000 O   0  0
   18.8726    7.3989    0.0000 C   0  0
   18.8726    8.2366    0.0000 O   0  0
   20.6280    6.2568    0.0000 O   0  0
   19.9033    5.8379    0.0000 C   0  0
   19.9033    5.0000    0.0000 O   0  0
   19.1786    6.2568    0.0000 C   0  0
   18.1479    6.9815    0.0000 C   0  0
   21.7719    8.2359    0.0000 O   0  0
   22.3636    8.8277    0.0000 C   0  0
   22.3636    9.6647    0.0000 C   0  0
   23.0885    8.4091    0.0000 O   0  0
   18.4483    5.8379    0.0000 C   0  0
   17.7178    6.2568    0.0000 C   0  0
   16.9874    5.8379    0.0000 C   0  0
   16.2569    6.2568    0.0000 C   0  0
   15.5265    5.8379    0.0000 C   0  0
   14.7961    6.2568    0.0000 C   0  0
   14.0656    6.2568    0.0000 C   0  0
   13.3352    5.8379    0.0000 C   0  0
   12.6047    6.2568    0.0000 C   0  0
   11.8743    6.2568    0.0000 C   0  0
   11.1438    5.8379    0.0000 C   0  0
   10.4134    6.2568    0.0000 C   0  0
    9.6830    6.2568    0.0000 C   0  0
    8.9525    5.8379    0.0000 C   0  0
    8.2221    6.2568    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4175    7.3989    0.0000 C   0  0
   16.6871    6.9815    0.0000 C   0  0
   15.9566    7.3989    0.0000 C   0  0
   15.2262    6.9815    0.0000 C   0  0
   14.4958    7.3989    0.0000 C   0  0
   13.7653    6.9815    0.0000 C   0  0
   13.0349    7.3989    0.0000 C   0  0
   12.3044    6.9815    0.0000 C   0  0
   11.5740    7.3989    0.0000 C   0  0
   10.8435    7.3989    0.0000 C   0  0
   10.1131    6.9815    0.0000 C   0  0
    9.3827    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9218    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    6.9815    0.0000 C   0  0
    5.7304    7.3989    0.0000 C   0  0
    5.0000    6.9815    0.0000 C   0  0
   21.6338   10.0832    0.0000 C   0  0
   20.9034    9.6648    0.0000 C   0  0
   20.1729   10.0832    0.0000 C   0  0
   19.4425    9.6648    0.0000 C   0  0
   18.7120   10.0832    0.0000 C   0  0
   17.9816   10.0832    0.0000 C   0  0
   17.2512    9.6648    0.0000 C   0  0
   16.5207   10.0832    0.0000 C   0  0
   15.7903   10.0832    0.0000 C   0  0
   15.0598    9.6648    0.0000 C   0  0
   14.3294   10.0832    0.0000 C   0  0
   13.5989   10.0832    0.0000 C   0  0
   12.8685    9.6648    0.0000 C   0  0
   12.1381   10.0832    0.0000 C   0  0
   11.4076   10.0832    0.0000 C   0  0
   10.6772    9.6648    0.0000 C   0  0
    9.9467   10.0832    0.0000 C   0  0
    9.2163   10.0832    0.0000 C   0  0
    8.4858    9.6648    0.0000 C   0  0
    7.7554   10.0832    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012193

> <Synonyms>
LMGL03012193

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012193

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24873

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   22.3134    7.4144    0.0000 C   0  0
   21.5838    6.9944    0.0000 C   0  0  1  0  0  0
   20.8544    7.4144    0.0000 C   0  0
   20.1248    6.9944    0.0000 O   0  0
   19.3954    7.4144    0.0000 C   0  0
   19.3954    8.2575    0.0000 O   0  0
   21.1622    6.2649    0.0000 O   0  0
   20.4327    5.8433    0.0000 C   0  0
   20.4327    5.0000    0.0000 O   0  0
   19.7034    6.2649    0.0000 C   0  0
   18.6660    6.9944    0.0000 C   0  0
   22.3134    8.2568    0.0000 O   0  0
   22.9090    8.8525    0.0000 C   0  0
   22.9090    9.6949    0.0000 C   0  0
   23.6386    8.4312    0.0000 O   0  0
   18.9683    5.8433    0.0000 C   0  0
   18.2331    6.2649    0.0000 C   0  0
   17.4980    6.2649    0.0000 C   0  0
   16.7628    5.8433    0.0000 C   0  0
   16.0276    6.2649    0.0000 C   0  0
   15.2924    6.2649    0.0000 C   0  0
   14.5573    5.8433    0.0000 C   0  0
   13.8221    6.2649    0.0000 C   0  0
   13.0869    6.2649    0.0000 C   0  0
   12.3517    5.8433    0.0000 C   0  0
   11.6166    6.2649    0.0000 C   0  0
   10.8814    6.2649    0.0000 C   0  0
   10.1462    5.8433    0.0000 C   0  0
    9.4110    6.2649    0.0000 C   0  0
    8.6759    6.2649    0.0000 C   0  0
    7.9407    5.8433    0.0000 C   0  0
    7.2055    6.2649    0.0000 C   0  0
    6.4703    6.2649    0.0000 C   0  0
    5.7352    5.8433    0.0000 C   0  0
    5.0000    6.2649    0.0000 C   0  0
   17.9309    7.4144    0.0000 C   0  0
   17.1957    6.9944    0.0000 C   0  0
   16.4605    7.4144    0.0000 C   0  0
   15.7254    6.9944    0.0000 C   0  0
   14.9902    7.4144    0.0000 C   0  0
   14.2550    6.9944    0.0000 C   0  0
   13.5198    7.4144    0.0000 C   0  0
   12.7847    7.4144    0.0000 C   0  0
   12.0495    6.9944    0.0000 C   0  0
   11.3143    7.4144    0.0000 C   0  0
   10.5792    6.9944    0.0000 C   0  0
    9.8440    7.4144    0.0000 C   0  0
    9.1088    6.9944    0.0000 C   0  0
    8.3736    7.4144    0.0000 C   0  0
   22.1745   10.1161    0.0000 C   0  0
   21.4393    9.6950    0.0000 C   0  0
   20.7041    9.6950    0.0000 C   0  0
   19.9690   10.1161    0.0000 C   0  0
   19.2338    9.6950    0.0000 C   0  0
   18.4986    9.6950    0.0000 C   0  0
   17.7634   10.1161    0.0000 C   0  0
   17.0283    9.6950    0.0000 C   0  0
   16.2931    9.6950    0.0000 C   0  0
   15.5579   10.1161    0.0000 C   0  0
   14.8227    9.6950    0.0000 C   0  0
   14.0876    9.6950    0.0000 C   0  0
   13.3524   10.1161    0.0000 C   0  0
   12.6172    9.6950    0.0000 C   0  0
   11.8820    9.6950    0.0000 C   0  0
   11.1469   10.1161    0.0000 C   0  0
   10.4117    9.6950    0.0000 C   0  0
    9.6765    9.6950    0.0000 C   0  0
    8.9413   10.1161    0.0000 C   0  0
    8.2062    9.6950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 14 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012194

> <Synonyms>
LMGL03012194

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012194

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24874

> <Molecular_Formula>
C63H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.72069

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2401    7.4042    0.0000 C   0  0
   21.5136    6.9859    0.0000 C   0  0  1  0  0  0
   20.7873    7.4042    0.0000 C   0  0
   20.0607    6.9859    0.0000 O   0  0
   19.3345    7.4042    0.0000 C   0  0
   19.3345    8.2437    0.0000 O   0  0
   21.0937    6.2596    0.0000 O   0  0
   20.3674    5.8397    0.0000 C   0  0
   20.3674    5.0000    0.0000 O   0  0
   19.6411    6.2596    0.0000 C   0  0
   18.6081    6.9859    0.0000 C   0  0
   22.2401    8.2430    0.0000 O   0  0
   22.8332    8.8362    0.0000 C   0  0
   22.8332    9.6750    0.0000 C   0  0
   23.5597    8.4167    0.0000 O   0  0
   18.9092    5.8397    0.0000 C   0  0
   18.1771    6.2596    0.0000 C   0  0
   17.4450    5.8397    0.0000 C   0  0
   16.7130    6.2596    0.0000 C   0  0
   15.9809    5.8397    0.0000 C   0  0
   15.2488    5.8397    0.0000 C   0  0
   14.5168    6.2596    0.0000 C   0  0
   13.7847    5.8397    0.0000 C   0  0
   13.0527    5.8397    0.0000 C   0  0
   12.3206    6.2596    0.0000 C   0  0
   11.5885    5.8397    0.0000 C   0  0
   10.8565    5.8397    0.0000 C   0  0
   10.1244    6.2596    0.0000 C   0  0
    9.3924    5.8397    0.0000 C   0  0
    8.6603    5.8397    0.0000 C   0  0
    7.9282    6.2596    0.0000 C   0  0
    7.1962    5.8397    0.0000 C   0  0
    6.4641    5.8397    0.0000 C   0  0
    5.7321    6.2596    0.0000 C   0  0
    5.0000    5.8397    0.0000 C   0  0
   17.8761    7.4042    0.0000 C   0  0
   17.1441    6.9859    0.0000 C   0  0
   16.4120    7.4042    0.0000 C   0  0
   15.6799    6.9859    0.0000 C   0  0
   14.9479    7.4042    0.0000 C   0  0
   14.2158    6.9859    0.0000 C   0  0
   13.4838    7.4042    0.0000 C   0  0
   12.7517    6.9859    0.0000 C   0  0
   12.0196    7.4042    0.0000 C   0  0
   11.2876    6.9859    0.0000 C   0  0
   10.5555    7.4042    0.0000 C   0  0
    9.8235    6.9859    0.0000 C   0  0
    9.0914    7.4042    0.0000 C   0  0
    8.3593    6.9859    0.0000 C   0  0
    7.6273    7.4042    0.0000 C   0  0
   22.1017   10.0944    0.0000 C   0  0
   21.3697    9.6751    0.0000 C   0  0
   20.6376    9.6751    0.0000 C   0  0
   19.9056   10.0944    0.0000 C   0  0
   19.1735    9.6751    0.0000 C   0  0
   18.4414    9.6751    0.0000 C   0  0
   17.7094   10.0944    0.0000 C   0  0
   16.9773    9.6751    0.0000 C   0  0
   16.2453    9.6751    0.0000 C   0  0
   15.5132   10.0944    0.0000 C   0  0
   14.7811    9.6751    0.0000 C   0  0
   14.0491    9.6751    0.0000 C   0  0
   13.3170   10.0944    0.0000 C   0  0
   12.5850    9.6751    0.0000 C   0  0
   11.8529    9.6751    0.0000 C   0  0
   11.1208   10.0944    0.0000 C   0  0
   10.3888    9.6751    0.0000 C   0  0
    9.6567    9.6751    0.0000 C   0  0
    8.9247   10.0944    0.0000 C   0  0
    8.1926    9.6751    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012195

> <Synonyms>
LMGL03012195

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012195

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24875

> <Molecular_Formula>
C64H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2399    7.4042    0.0000 C   0  0
   21.5133    6.9859    0.0000 C   0  0  1  0  0  0
   20.7871    7.4042    0.0000 C   0  0
   20.0605    6.9859    0.0000 O   0  0
   19.3343    7.4042    0.0000 C   0  0
   19.3343    8.2437    0.0000 O   0  0
   21.0935    6.2595    0.0000 O   0  0
   20.3672    5.8397    0.0000 C   0  0
   20.3672    5.0000    0.0000 O   0  0
   19.6409    6.2595    0.0000 C   0  0
   18.6079    6.9859    0.0000 C   0  0
   22.2399    8.2430    0.0000 O   0  0
   22.8330    8.8362    0.0000 C   0  0
   22.8330    9.6750    0.0000 C   0  0
   23.5594    8.4166    0.0000 O   0  0
   18.9090    5.8397    0.0000 C   0  0
   18.1769    6.2595    0.0000 C   0  0
   17.4449    5.8397    0.0000 C   0  0
   16.7128    6.2595    0.0000 C   0  0
   15.9808    5.8397    0.0000 C   0  0
   15.2487    5.8397    0.0000 C   0  0
   14.5167    6.2595    0.0000 C   0  0
   13.7846    5.8397    0.0000 C   0  0
   13.0526    5.8397    0.0000 C   0  0
   12.3205    6.2595    0.0000 C   0  0
   11.5885    5.8397    0.0000 C   0  0
   10.8564    5.8397    0.0000 C   0  0
   10.1244    6.2595    0.0000 C   0  0
    9.3923    5.8397    0.0000 C   0  0
    8.6603    5.8397    0.0000 C   0  0
    7.9282    6.2595    0.0000 C   0  0
    7.1962    5.8397    0.0000 C   0  0
    6.4641    6.2595    0.0000 C   0  0
    5.7321    5.8397    0.0000 C   0  0
    5.0000    6.2595    0.0000 C   0  0
   17.8760    7.4042    0.0000 C   0  0
   17.1439    6.9859    0.0000 C   0  0
   16.4119    7.4042    0.0000 C   0  0
   15.6798    6.9859    0.0000 C   0  0
   14.9478    7.4042    0.0000 C   0  0
   14.2157    6.9859    0.0000 C   0  0
   13.4837    7.4042    0.0000 C   0  0
   12.7516    7.4042    0.0000 C   0  0
   12.0196    6.9859    0.0000 C   0  0
   11.2875    7.4042    0.0000 C   0  0
   10.5555    6.9859    0.0000 C   0  0
    9.8234    7.4042    0.0000 C   0  0
    9.0914    6.9859    0.0000 C   0  0
    8.3593    7.4042    0.0000 C   0  0
    7.6272    6.9859    0.0000 C   0  0
   22.1015   10.0944    0.0000 C   0  0
   21.3695    9.6751    0.0000 C   0  0
   20.6374    9.6751    0.0000 C   0  0
   19.9054   10.0944    0.0000 C   0  0
   19.1733    9.6751    0.0000 C   0  0
   18.4413    9.6751    0.0000 C   0  0
   17.7092   10.0944    0.0000 C   0  0
   16.9772    9.6751    0.0000 C   0  0
   16.2451    9.6751    0.0000 C   0  0
   15.5131   10.0944    0.0000 C   0  0
   14.7810    9.6751    0.0000 C   0  0
   14.0490    9.6751    0.0000 C   0  0
   13.3169   10.0944    0.0000 C   0  0
   12.5849    9.6751    0.0000 C   0  0
   11.8528    9.6751    0.0000 C   0  0
   11.1208   10.0944    0.0000 C   0  0
   10.3887    9.6751    0.0000 C   0  0
    9.6567    9.6751    0.0000 C   0  0
    8.9246   10.0944    0.0000 C   0  0
    8.1926    9.6751    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012196

> <Synonyms>
LMGL03012196

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012196

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24876

> <Molecular_Formula>
C64H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2064    7.3995    0.0000 C   0  0
   21.4812    6.9820    0.0000 C   0  0  1  0  0  0
   20.7564    7.3995    0.0000 C   0  0
   20.0312    6.9820    0.0000 O   0  0
   19.3064    7.3995    0.0000 C   0  0
   19.3064    8.2374    0.0000 O   0  0
   21.0622    6.2571    0.0000 O   0  0
   20.3373    5.8381    0.0000 C   0  0
   20.3373    5.0000    0.0000 O   0  0
   19.6124    6.2571    0.0000 C   0  0
   18.5814    6.9820    0.0000 C   0  0
   22.2064    8.2367    0.0000 O   0  0
   22.7983    8.8287    0.0000 C   0  0
   22.7983    9.6659    0.0000 C   0  0
   23.5233    8.4100    0.0000 O   0  0
   18.8819    5.8381    0.0000 C   0  0
   18.1513    6.2571    0.0000 C   0  0
   17.4207    5.8381    0.0000 C   0  0
   16.6900    6.2571    0.0000 C   0  0
   15.9594    5.8381    0.0000 C   0  0
   15.2288    6.2571    0.0000 C   0  0
   14.4981    5.8381    0.0000 C   0  0
   13.7675    6.2571    0.0000 C   0  0
   13.0369    5.8381    0.0000 C   0  0
   12.3063    6.2571    0.0000 C   0  0
   11.5756    5.8381    0.0000 C   0  0
   10.8450    5.8381    0.0000 C   0  0
   10.1144    6.2571    0.0000 C   0  0
    9.3838    5.8381    0.0000 C   0  0
    8.6531    5.8381    0.0000 C   0  0
    7.9225    6.2571    0.0000 C   0  0
    7.1919    5.8381    0.0000 C   0  0
    6.4613    6.2571    0.0000 C   0  0
    5.7306    5.8381    0.0000 C   0  0
    5.0000    6.2571    0.0000 C   0  0
   17.8509    7.3995    0.0000 C   0  0
   17.1203    6.9820    0.0000 C   0  0
   16.3897    7.3995    0.0000 C   0  0
   15.6590    6.9820    0.0000 C   0  0
   14.9284    7.3995    0.0000 C   0  0
   14.1978    6.9820    0.0000 C   0  0
   13.4671    7.3995    0.0000 C   0  0
   12.7365    7.3995    0.0000 C   0  0
   12.0059    6.9820    0.0000 C   0  0
   11.2753    7.3995    0.0000 C   0  0
   10.5446    7.3995    0.0000 C   0  0
    9.8140    6.9820    0.0000 C   0  0
    9.0834    7.3995    0.0000 C   0  0
    8.3528    6.9820    0.0000 C   0  0
    7.6221    7.3995    0.0000 C   0  0
   22.0682   10.0844    0.0000 C   0  0
   21.3376    9.6660    0.0000 C   0  0
   20.6070    9.6660    0.0000 C   0  0
   19.8764   10.0844    0.0000 C   0  0
   19.1457    9.6660    0.0000 C   0  0
   18.4151    9.6660    0.0000 C   0  0
   17.6845   10.0844    0.0000 C   0  0
   16.9539    9.6660    0.0000 C   0  0
   16.2232    9.6660    0.0000 C   0  0
   15.4926   10.0844    0.0000 C   0  0
   14.7620    9.6660    0.0000 C   0  0
   14.0314    9.6660    0.0000 C   0  0
   13.3007   10.0844    0.0000 C   0  0
   12.5701    9.6660    0.0000 C   0  0
   11.8395    9.6660    0.0000 C   0  0
   11.1088   10.0844    0.0000 C   0  0
   10.3782    9.6660    0.0000 C   0  0
    9.6476    9.6660    0.0000 C   0  0
    8.9170   10.0844    0.0000 C   0  0
    8.1863    9.6660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012197

> <Synonyms>
LMGL03012197

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012197

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24877

> <Molecular_Formula>
C64H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1693    7.3943    0.0000 C   0  0
   21.4457    6.9778    0.0000 C   0  0  1  0  0  0
   20.7224    7.3943    0.0000 C   0  0
   19.9988    6.9778    0.0000 O   0  0
   19.2755    7.3943    0.0000 C   0  0
   19.2755    8.2304    0.0000 O   0  0
   21.0276    6.2544    0.0000 O   0  0
   20.3042    5.8363    0.0000 C   0  0
   20.3042    5.0000    0.0000 O   0  0
   19.5809    6.2544    0.0000 C   0  0
   18.5521    6.9778    0.0000 C   0  0
   22.1693    8.2297    0.0000 O   0  0
   22.7599    8.8204    0.0000 C   0  0
   22.7599    9.6558    0.0000 C   0  0
   23.4834    8.4026    0.0000 O   0  0
   18.8520    5.8363    0.0000 C   0  0
   18.1229    6.2544    0.0000 C   0  0
   17.3939    5.8363    0.0000 C   0  0
   16.6648    6.2544    0.0000 C   0  0
   15.9358    5.8363    0.0000 C   0  0
   15.2067    6.2544    0.0000 C   0  0
   14.4777    5.8363    0.0000 C   0  0
   13.7486    6.2544    0.0000 C   0  0
   13.0196    6.2544    0.0000 C   0  0
   12.2905    5.8363    0.0000 C   0  0
   11.5615    6.2544    0.0000 C   0  0
   10.8324    6.2544    0.0000 C   0  0
   10.1034    5.8363    0.0000 C   0  0
    9.3743    6.2544    0.0000 C   0  0
    8.6453    6.2544    0.0000 C   0  0
    7.9162    5.8363    0.0000 C   0  0
    7.1872    6.2544    0.0000 C   0  0
    6.4581    5.8363    0.0000 C   0  0
    5.7291    6.2544    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8232    7.3943    0.0000 C   0  0
   17.0941    6.9778    0.0000 C   0  0
   16.3651    7.3943    0.0000 C   0  0
   15.6360    6.9778    0.0000 C   0  0
   14.9070    7.3943    0.0000 C   0  0
   14.1779    6.9778    0.0000 C   0  0
   13.4489    7.3943    0.0000 C   0  0
   12.7198    6.9778    0.0000 C   0  0
   11.9908    7.3943    0.0000 C   0  0
   11.2617    6.9778    0.0000 C   0  0
   10.5327    7.3943    0.0000 C   0  0
    9.8036    6.9778    0.0000 C   0  0
    9.0746    7.3943    0.0000 C   0  0
    8.3455    6.9778    0.0000 C   0  0
    7.6165    7.3943    0.0000 C   0  0
    6.8874    6.9778    0.0000 C   0  0
   22.0314   10.0735    0.0000 C   0  0
   21.3024    9.6559    0.0000 C   0  0
   20.5733    9.6559    0.0000 C   0  0
   19.8443   10.0735    0.0000 C   0  0
   19.1152    9.6559    0.0000 C   0  0
   18.3862    9.6559    0.0000 C   0  0
   17.6571   10.0735    0.0000 C   0  0
   16.9281    9.6559    0.0000 C   0  0
   16.1990    9.6559    0.0000 C   0  0
   15.4700   10.0735    0.0000 C   0  0
   14.7409    9.6559    0.0000 C   0  0
   14.0119    9.6559    0.0000 C   0  0
   13.2828   10.0735    0.0000 C   0  0
   12.5538    9.6559    0.0000 C   0  0
   11.8247    9.6559    0.0000 C   0  0
   11.0957   10.0735    0.0000 C   0  0
   10.3666    9.6559    0.0000 C   0  0
    9.6376    9.6559    0.0000 C   0  0
    8.9085   10.0735    0.0000 C   0  0
    8.1795    9.6559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012198

> <Synonyms>
LMGL03012198

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012198

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24878

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1364    7.3898    0.0000 C   0  0
   21.4142    6.9740    0.0000 C   0  0  1  0  0  0
   20.6923    7.3898    0.0000 C   0  0
   19.9701    6.9740    0.0000 O   0  0
   19.2483    7.3898    0.0000 C   0  0
   19.2483    8.2242    0.0000 O   0  0
   20.9970    6.2520    0.0000 O   0  0
   20.2750    5.8347    0.0000 C   0  0
   20.2750    5.0000    0.0000 O   0  0
   19.5531    6.2520    0.0000 C   0  0
   18.5263    6.9740    0.0000 C   0  0
   22.1364    8.2235    0.0000 O   0  0
   22.7260    8.8131    0.0000 C   0  0
   22.7260    9.6469    0.0000 C   0  0
   23.4480    8.3961    0.0000 O   0  0
   18.8255    5.8347    0.0000 C   0  0
   18.0978    6.2520    0.0000 C   0  0
   17.3702    5.8347    0.0000 C   0  0
   16.6425    6.2520    0.0000 C   0  0
   15.9149    5.8347    0.0000 C   0  0
   15.1872    6.2520    0.0000 C   0  0
   14.4596    5.8347    0.0000 C   0  0
   13.7319    6.2520    0.0000 C   0  0
   13.0042    5.8347    0.0000 C   0  0
   12.2766    6.2520    0.0000 C   0  0
   11.5489    5.8347    0.0000 C   0  0
   10.8213    5.8347    0.0000 C   0  0
   10.0936    6.2520    0.0000 C   0  0
    9.3659    5.8347    0.0000 C   0  0
    8.6383    6.2520    0.0000 C   0  0
    7.9106    5.8347    0.0000 C   0  0
    7.1830    6.2520    0.0000 C   0  0
    6.4553    5.8347    0.0000 C   0  0
    5.7277    6.2520    0.0000 C   0  0
    5.0000    5.8347    0.0000 C   0  0
   17.7987    7.3898    0.0000 C   0  0
   17.0710    6.9740    0.0000 C   0  0
   16.3434    7.3898    0.0000 C   0  0
   15.6157    6.9740    0.0000 C   0  0
   14.8881    7.3898    0.0000 C   0  0
   14.1604    6.9740    0.0000 C   0  0
   13.4327    7.3898    0.0000 C   0  0
   12.7051    7.3898    0.0000 C   0  0
   11.9774    6.9740    0.0000 C   0  0
   11.2498    7.3898    0.0000 C   0  0
   10.5221    6.9740    0.0000 C   0  0
    9.7945    7.3898    0.0000 C   0  0
    9.0668    6.9740    0.0000 C   0  0
    8.3391    7.3898    0.0000 C   0  0
    7.6115    6.9740    0.0000 C   0  0
    6.8838    7.3898    0.0000 C   0  0
   21.9989   10.0638    0.0000 C   0  0
   21.2712    9.6470    0.0000 C   0  0
   20.5436    9.6470    0.0000 C   0  0
   19.8159   10.0638    0.0000 C   0  0
   19.0883    9.6470    0.0000 C   0  0
   18.3606    9.6470    0.0000 C   0  0
   17.6330   10.0638    0.0000 C   0  0
   16.9053    9.6470    0.0000 C   0  0
   16.1776    9.6470    0.0000 C   0  0
   15.4500   10.0638    0.0000 C   0  0
   14.7223    9.6470    0.0000 C   0  0
   13.9947    9.6470    0.0000 C   0  0
   13.2670   10.0638    0.0000 C   0  0
   12.5393    9.6470    0.0000 C   0  0
   11.8117    9.6470    0.0000 C   0  0
   11.0840   10.0638    0.0000 C   0  0
   10.3564    9.6470    0.0000 C   0  0
    9.6287    9.6470    0.0000 C   0  0
    8.9011   10.0638    0.0000 C   0  0
    8.1734    9.6470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012199

> <Synonyms>
LMGL03012199

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012199

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24879

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1362    7.3897    0.0000 C   0  0
   21.4140    6.9739    0.0000 C   0  0  1  0  0  0
   20.6921    7.3897    0.0000 C   0  0
   19.9700    6.9739    0.0000 O   0  0
   19.2481    7.3897    0.0000 C   0  0
   19.2481    8.2242    0.0000 O   0  0
   20.9967    6.2520    0.0000 O   0  0
   20.2748    5.8347    0.0000 C   0  0
   20.2748    5.0000    0.0000 O   0  0
   19.5529    6.2520    0.0000 C   0  0
   18.5261    6.9739    0.0000 C   0  0
   22.1362    8.2235    0.0000 O   0  0
   22.7257    8.8131    0.0000 C   0  0
   22.7257    9.6468    0.0000 C   0  0
   23.4478    8.3961    0.0000 O   0  0
   18.8253    5.8347    0.0000 C   0  0
   18.0977    6.2520    0.0000 C   0  0
   17.3700    5.8347    0.0000 C   0  0
   16.6424    6.2520    0.0000 C   0  0
   15.9147    5.8347    0.0000 C   0  0
   15.1871    6.2520    0.0000 C   0  0
   14.4594    5.8347    0.0000 C   0  0
   13.7318    6.2520    0.0000 C   0  0
   13.0041    5.8347    0.0000 C   0  0
   12.2765    6.2520    0.0000 C   0  0
   11.5488    5.8347    0.0000 C   0  0
   10.8212    6.2520    0.0000 C   0  0
   10.0935    5.8347    0.0000 C   0  0
    9.3659    6.2520    0.0000 C   0  0
    8.6382    5.8347    0.0000 C   0  0
    7.9106    6.2520    0.0000 C   0  0
    7.1829    5.8347    0.0000 C   0  0
    6.4553    6.2520    0.0000 C   0  0
    5.7276    5.8347    0.0000 C   0  0
    5.0000    6.2520    0.0000 C   0  0
   17.7985    7.3897    0.0000 C   0  0
   17.0709    6.9739    0.0000 C   0  0
   16.3432    7.3897    0.0000 C   0  0
   15.6156    6.9739    0.0000 C   0  0
   14.8879    7.3897    0.0000 C   0  0
   14.1603    6.9739    0.0000 C   0  0
   13.4326    7.3897    0.0000 C   0  0
   12.7050    7.3897    0.0000 C   0  0
   11.9773    6.9739    0.0000 C   0  0
   11.2497    7.3897    0.0000 C   0  0
   10.5220    7.3897    0.0000 C   0  0
    9.7944    6.9739    0.0000 C   0  0
    9.0667    7.3897    0.0000 C   0  0
    8.3391    6.9739    0.0000 C   0  0
    7.6114    7.3897    0.0000 C   0  0
    6.8838    6.9739    0.0000 C   0  0
   21.9987   10.0637    0.0000 C   0  0
   21.2710    9.6469    0.0000 C   0  0
   20.5434    9.6469    0.0000 C   0  0
   19.8157   10.0637    0.0000 C   0  0
   19.0881    9.6469    0.0000 C   0  0
   18.3604    9.6469    0.0000 C   0  0
   17.6328   10.0637    0.0000 C   0  0
   16.9051    9.6469    0.0000 C   0  0
   16.1775    9.6469    0.0000 C   0  0
   15.4498   10.0637    0.0000 C   0  0
   14.7222    9.6469    0.0000 C   0  0
   13.9945    9.6469    0.0000 C   0  0
   13.2669   10.0637    0.0000 C   0  0
   12.5392    9.6469    0.0000 C   0  0
   11.8116    9.6469    0.0000 C   0  0
   11.0840   10.0637    0.0000 C   0  0
   10.3563    9.6469    0.0000 C   0  0
    9.6287    9.6469    0.0000 C   0  0
    8.9010   10.0637    0.0000 C   0  0
    8.1734    9.6469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012200

> <Synonyms>
LMGL03012200

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012200

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24880

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.4439    7.3949    0.0000 C   0  0
   20.7202    6.9782    0.0000 C   0  0  1  0  0  0
   19.9968    7.3949    0.0000 C   0  0
   19.2730    6.9782    0.0000 O   0  0
   18.5496    7.3949    0.0000 C   0  0
   18.5496    8.2311    0.0000 O   0  0
   20.3020    6.2547    0.0000 O   0  0
   19.5785    5.8365    0.0000 C   0  0
   19.5785    5.0000    0.0000 O   0  0
   18.8550    6.2547    0.0000 C   0  0
   17.8260    6.9782    0.0000 C   0  0
   21.4439    8.2304    0.0000 O   0  0
   22.0347    8.8213    0.0000 C   0  0
   22.0347    9.6569    0.0000 C   0  0
   22.7584    8.4034    0.0000 O   0  0
   18.1259    5.8365    0.0000 C   0  0
   17.3967    6.2547    0.0000 C   0  0
   16.6675    5.8365    0.0000 C   0  0
   15.9383    6.2547    0.0000 C   0  0
   15.2090    5.8365    0.0000 C   0  0
   14.4798    6.2547    0.0000 C   0  0
   13.7506    5.8365    0.0000 C   0  0
   13.0214    6.2547    0.0000 C   0  0
   12.2922    5.8365    0.0000 C   0  0
   11.5630    6.2547    0.0000 C   0  0
   10.8337    5.8365    0.0000 C   0  0
   10.1045    6.2547    0.0000 C   0  0
    9.3753    5.8365    0.0000 C   0  0
    8.6461    6.2547    0.0000 C   0  0
    7.9169    5.8365    0.0000 C   0  0
    7.1877    6.2547    0.0000 C   0  0
    6.4584    5.8365    0.0000 C   0  0
    5.7292    6.2547    0.0000 C   0  0
    5.0000    5.8365    0.0000 C   0  0
   17.0969    7.3949    0.0000 C   0  0
   16.3677    6.9782    0.0000 C   0  0
   15.6385    7.3949    0.0000 C   0  0
   14.9093    6.9782    0.0000 C   0  0
   14.1800    7.3949    0.0000 C   0  0
   13.4508    6.9782    0.0000 C   0  0
   12.7216    7.3949    0.0000 C   0  0
   11.9924    7.3949    0.0000 C   0  0
   11.2632    6.9782    0.0000 C   0  0
   10.5339    7.3949    0.0000 C   0  0
    9.8047    7.3949    0.0000 C   0  0
    9.0755    6.9782    0.0000 C   0  0
    8.3463    7.3949    0.0000 C   0  0
    7.6171    7.3949    0.0000 C   0  0
    6.8879    6.9782    0.0000 C   0  0
    6.1586    7.3949    0.0000 C   0  0
   21.3061   10.0746    0.0000 C   0  0
   20.5769    9.6570    0.0000 C   0  0
   19.8477    9.6570    0.0000 C   0  0
   19.1185   10.0746    0.0000 C   0  0
   18.3892    9.6570    0.0000 C   0  0
   17.6600    9.6570    0.0000 C   0  0
   16.9308   10.0746    0.0000 C   0  0
   16.2016    9.6570    0.0000 C   0  0
   15.4724    9.6570    0.0000 C   0  0
   14.7432   10.0746    0.0000 C   0  0
   14.0139    9.6570    0.0000 C   0  0
   13.2847    9.6570    0.0000 C   0  0
   12.5555   10.0746    0.0000 C   0  0
   11.8263    9.6570    0.0000 C   0  0
   11.0971    9.6570    0.0000 C   0  0
   10.3678   10.0746    0.0000 C   0  0
    9.6386    9.6570    0.0000 C   0  0
    8.9094    9.6570    0.0000 C   0  0
    8.1802   10.0746    0.0000 C   0  0
    7.4510    9.6570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012201

> <Synonyms>
LMGL03012201

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012201

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24881

> <Molecular_Formula>
C64H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.79894

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0774    7.4043    0.0000 C   0  0
   20.3508    6.9860    0.0000 C   0  0  1  0  0  0
   19.6245    7.4043    0.0000 C   0  0
   18.8979    6.9860    0.0000 O   0  0
   18.1716    7.4043    0.0000 C   0  0
   18.1716    8.2438    0.0000 O   0  0
   19.9310    6.2596    0.0000 O   0  0
   19.2046    5.8398    0.0000 C   0  0
   19.2046    5.0000    0.0000 O   0  0
   18.4783    6.2596    0.0000 C   0  0
   17.4453    6.9860    0.0000 C   0  0
   21.0774    8.2431    0.0000 O   0  0
   21.6705    8.8363    0.0000 C   0  0
   21.6705    9.6751    0.0000 C   0  0
   22.3970    8.4168    0.0000 O   0  0
   17.7463    5.8398    0.0000 C   0  0
   17.0142    6.2596    0.0000 C   0  0
   16.2822    5.8398    0.0000 C   0  0
   15.5501    5.8398    0.0000 C   0  0
   14.8180    6.2596    0.0000 C   0  0
   14.0859    5.8398    0.0000 C   0  0
   13.3538    5.8398    0.0000 C   0  0
   12.6218    6.2596    0.0000 C   0  0
   11.8897    5.8398    0.0000 C   0  0
   11.1576    5.8398    0.0000 C   0  0
   10.4255    6.2596    0.0000 C   0  0
    9.6934    5.8398    0.0000 C   0  0
    8.9614    5.8398    0.0000 C   0  0
    8.2293    6.2596    0.0000 C   0  0
    7.4972    5.8398    0.0000 C   0  0
    6.7651    5.8398    0.0000 C   0  0
    6.0330    6.2596    0.0000 C   0  0
    5.3010    5.8398    0.0000 C   0  0
   16.7133    7.4043    0.0000 C   0  0
   15.9812    6.9860    0.0000 C   0  0
   15.2491    7.4043    0.0000 C   0  0
   14.5170    6.9860    0.0000 C   0  0
   13.7850    7.4043    0.0000 C   0  0
   13.0529    6.9860    0.0000 C   0  0
   12.3208    7.4043    0.0000 C   0  0
   11.5887    6.9860    0.0000 C   0  0
   10.8566    7.4043    0.0000 C   0  0
   10.1246    6.9860    0.0000 C   0  0
    9.3925    7.4043    0.0000 C   0  0
    8.6604    6.9860    0.0000 C   0  0
    7.9283    7.4043    0.0000 C   0  0
    7.1962    6.9860    0.0000 C   0  0
    6.4642    7.4043    0.0000 C   0  0
    5.7321    6.9860    0.0000 C   0  0
    5.0000    7.4043    0.0000 C   0  0
   20.9390   10.0946    0.0000 C   0  0
   20.2069    9.6752    0.0000 C   0  0
   19.4748    9.6752    0.0000 C   0  0
   18.7428   10.0946    0.0000 C   0  0
   18.0107    9.6752    0.0000 C   0  0
   17.2786    9.6752    0.0000 C   0  0
   16.5465   10.0946    0.0000 C   0  0
   15.8144    9.6752    0.0000 C   0  0
   15.0824    9.6752    0.0000 C   0  0
   14.3503   10.0946    0.0000 C   0  0
   13.6182    9.6752    0.0000 C   0  0
   12.8861    9.6752    0.0000 C   0  0
   12.1540   10.0946    0.0000 C   0  0
   11.4220    9.6752    0.0000 C   0  0
   10.6899    9.6752    0.0000 C   0  0
    9.9578   10.0946    0.0000 C   0  0
    9.2257    9.6752    0.0000 C   0  0
    8.4936    9.6752    0.0000 C   0  0
    7.7616   10.0946    0.0000 C   0  0
    7.0295    9.6752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012202

> <Synonyms>
LMGL03012202

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012202

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24882

> <Molecular_Formula>
C64H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7722    7.3989    0.0000 C   0  0
   21.0473    6.9816    0.0000 C   0  0  1  0  0  0
   20.3226    7.3989    0.0000 C   0  0
   19.5976    6.9816    0.0000 O   0  0
   18.8729    7.3989    0.0000 C   0  0
   18.8729    8.2366    0.0000 O   0  0
   20.6284    6.2568    0.0000 O   0  0
   19.9036    5.8379    0.0000 C   0  0
   19.9036    5.0000    0.0000 O   0  0
   19.1789    6.2568    0.0000 C   0  0
   18.1482    6.9816    0.0000 C   0  0
   21.7722    8.2359    0.0000 O   0  0
   22.3640    8.8278    0.0000 C   0  0
   22.3640    9.6648    0.0000 C   0  0
   23.0889    8.4092    0.0000 O   0  0
   18.4486    5.8379    0.0000 C   0  0
   17.7181    6.2568    0.0000 C   0  0
   16.9876    5.8379    0.0000 C   0  0
   16.2572    5.8379    0.0000 C   0  0
   15.5267    6.2568    0.0000 C   0  0
   14.7963    5.8379    0.0000 C   0  0
   14.0658    5.8379    0.0000 C   0  0
   13.3353    6.2568    0.0000 C   0  0
   12.6049    5.8379    0.0000 C   0  0
   11.8744    5.8379    0.0000 C   0  0
   11.1440    6.2568    0.0000 C   0  0
   10.4135    5.8379    0.0000 C   0  0
    9.6831    5.8379    0.0000 C   0  0
    8.9526    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4917    6.2568    0.0000 C   0  0
    6.7612    5.8379    0.0000 C   0  0
    6.0308    6.2568    0.0000 C   0  0
   17.4178    7.3989    0.0000 C   0  0
   16.6873    6.9816    0.0000 C   0  0
   15.9569    7.3989    0.0000 C   0  0
   15.2264    6.9816    0.0000 C   0  0
   14.4960    7.3989    0.0000 C   0  0
   13.7655    6.9816    0.0000 C   0  0
   13.0350    7.3989    0.0000 C   0  0
   12.3046    6.9816    0.0000 C   0  0
   11.5741    7.3989    0.0000 C   0  0
   10.8437    6.9816    0.0000 C   0  0
   10.1132    7.3989    0.0000 C   0  0
    9.3828    6.9816    0.0000 C   0  0
    8.6523    7.3989    0.0000 C   0  0
    7.9218    6.9816    0.0000 C   0  0
    7.1914    7.3989    0.0000 C   0  0
    6.4609    6.9816    0.0000 C   0  0
    5.7305    7.3989    0.0000 C   0  0
    5.0000    6.9816    0.0000 C   0  0
   21.6342   10.0833    0.0000 C   0  0
   20.9037    9.6649    0.0000 C   0  0
   20.1733    9.6649    0.0000 C   0  0
   19.4428   10.0833    0.0000 C   0  0
   18.7123    9.6649    0.0000 C   0  0
   17.9819    9.6649    0.0000 C   0  0
   17.2514   10.0833    0.0000 C   0  0
   16.5210    9.6649    0.0000 C   0  0
   15.7905    9.6649    0.0000 C   0  0
   15.0600   10.0833    0.0000 C   0  0
   14.3296    9.6649    0.0000 C   0  0
   13.5991    9.6649    0.0000 C   0  0
   12.8687   10.0833    0.0000 C   0  0
   12.1382    9.6649    0.0000 C   0  0
   11.4077    9.6649    0.0000 C   0  0
   10.6773   10.0833    0.0000 C   0  0
    9.9468    9.6649    0.0000 C   0  0
    9.2164    9.6649    0.0000 C   0  0
    8.4859   10.0833    0.0000 C   0  0
    7.7555    9.6649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012203

> <Synonyms>
LMGL03012203

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012203

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24883

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7720    7.3989    0.0000 C   0  0
   21.0471    6.9815    0.0000 C   0  0  1  0  0  0
   20.3224    7.3989    0.0000 C   0  0
   19.5974    6.9815    0.0000 O   0  0
   18.8728    7.3989    0.0000 C   0  0
   18.8728    8.2366    0.0000 O   0  0
   20.6282    6.2568    0.0000 O   0  0
   19.9034    5.8379    0.0000 C   0  0
   19.9034    5.0000    0.0000 O   0  0
   19.1787    6.2568    0.0000 C   0  0
   18.1480    6.9815    0.0000 C   0  0
   21.7720    8.2359    0.0000 O   0  0
   22.3638    8.8278    0.0000 C   0  0
   22.3638    9.6647    0.0000 C   0  0
   23.0887    8.4092    0.0000 O   0  0
   18.4484    5.8379    0.0000 C   0  0
   17.7179    6.2568    0.0000 C   0  0
   16.9875    5.8379    0.0000 C   0  0
   16.2570    6.2568    0.0000 C   0  0
   15.5266    5.8379    0.0000 C   0  0
   14.7961    6.2568    0.0000 C   0  0
   14.0657    6.2568    0.0000 C   0  0
   13.3352    5.8379    0.0000 C   0  0
   12.6048    6.2568    0.0000 C   0  0
   11.8743    6.2568    0.0000 C   0  0
   11.1439    5.8379    0.0000 C   0  0
   10.4134    6.2568    0.0000 C   0  0
    9.6830    6.2568    0.0000 C   0  0
    8.9525    5.8379    0.0000 C   0  0
    8.2221    6.2568    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4176    7.3989    0.0000 C   0  0
   16.6872    6.9815    0.0000 C   0  0
   15.9567    7.3989    0.0000 C   0  0
   15.2263    6.9815    0.0000 C   0  0
   14.4958    7.3989    0.0000 C   0  0
   13.7654    6.9815    0.0000 C   0  0
   13.0349    7.3989    0.0000 C   0  0
   12.3045    6.9815    0.0000 C   0  0
   11.5740    7.3989    0.0000 C   0  0
   10.8436    7.3989    0.0000 C   0  0
   10.1131    6.9815    0.0000 C   0  0
    9.3827    7.3989    0.0000 C   0  0
    8.6522    6.9815    0.0000 C   0  0
    7.9218    7.3989    0.0000 C   0  0
    7.1913    6.9815    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7304    6.9815    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6340   10.0832    0.0000 C   0  0
   20.9035    9.6648    0.0000 C   0  0
   20.1731    9.6648    0.0000 C   0  0
   19.4426   10.0832    0.0000 C   0  0
   18.7122    9.6648    0.0000 C   0  0
   17.9817    9.6648    0.0000 C   0  0
   17.2513   10.0832    0.0000 C   0  0
   16.5208    9.6648    0.0000 C   0  0
   15.7904    9.6648    0.0000 C   0  0
   15.0599   10.0832    0.0000 C   0  0
   14.3295    9.6648    0.0000 C   0  0
   13.5990    9.6648    0.0000 C   0  0
   12.8686   10.0832    0.0000 C   0  0
   12.1381    9.6648    0.0000 C   0  0
   11.4077    9.6648    0.0000 C   0  0
   10.6772   10.0832    0.0000 C   0  0
    9.9468    9.6648    0.0000 C   0  0
    9.2163    9.6648    0.0000 C   0  0
    8.4859   10.0832    0.0000 C   0  0
    7.7554    9.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012204

> <Synonyms>
LMGL03012204

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012204

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24884

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7718    7.3989    0.0000 C   0  0
   21.0469    6.9815    0.0000 C   0  0  1  0  0  0
   20.3222    7.3989    0.0000 C   0  0
   19.5972    6.9815    0.0000 O   0  0
   18.8726    7.3989    0.0000 C   0  0
   18.8726    8.2366    0.0000 O   0  0
   20.6280    6.2568    0.0000 O   0  0
   19.9032    5.8379    0.0000 C   0  0
   19.9032    5.0000    0.0000 O   0  0
   19.1785    6.2568    0.0000 C   0  0
   18.1478    6.9815    0.0000 C   0  0
   21.7718    8.2358    0.0000 O   0  0
   22.3636    8.8277    0.0000 C   0  0
   22.3636    9.6647    0.0000 C   0  0
   23.0884    8.4091    0.0000 O   0  0
   18.4482    5.8379    0.0000 C   0  0
   17.7178    6.2568    0.0000 C   0  0
   16.9873    5.8379    0.0000 C   0  0
   16.2569    6.2568    0.0000 C   0  0
   15.5264    5.8379    0.0000 C   0  0
   14.7960    6.2568    0.0000 C   0  0
   14.0656    5.8379    0.0000 C   0  0
   13.3351    6.2568    0.0000 C   0  0
   12.6047    5.8379    0.0000 C   0  0
   11.8743    5.8379    0.0000 C   0  0
   11.1438    6.2568    0.0000 C   0  0
   10.4134    5.8379    0.0000 C   0  0
    9.6829    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4916    6.2568    0.0000 C   0  0
    6.7612    5.8379    0.0000 C   0  0
    6.0307    6.2568    0.0000 C   0  0
   17.4175    7.3989    0.0000 C   0  0
   16.6870    6.9815    0.0000 C   0  0
   15.9566    7.3989    0.0000 C   0  0
   15.2262    6.9815    0.0000 C   0  0
   14.4957    7.3989    0.0000 C   0  0
   13.7653    6.9815    0.0000 C   0  0
   13.0348    7.3989    0.0000 C   0  0
   12.3044    6.9815    0.0000 C   0  0
   11.5740    7.3989    0.0000 C   0  0
   10.8435    7.3989    0.0000 C   0  0
   10.1131    6.9815    0.0000 C   0  0
    9.3826    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9218    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    6.9815    0.0000 C   0  0
    5.7304    7.3989    0.0000 C   0  0
    5.0000    6.9815    0.0000 C   0  0
   21.6337   10.0832    0.0000 C   0  0
   20.9033    9.6648    0.0000 C   0  0
   20.1729    9.6648    0.0000 C   0  0
   19.4424   10.0832    0.0000 C   0  0
   18.7120    9.6648    0.0000 C   0  0
   17.9815    9.6648    0.0000 C   0  0
   17.2511   10.0832    0.0000 C   0  0
   16.5207    9.6648    0.0000 C   0  0
   15.7902    9.6648    0.0000 C   0  0
   15.0598   10.0832    0.0000 C   0  0
   14.3293    9.6648    0.0000 C   0  0
   13.5989    9.6648    0.0000 C   0  0
   12.8685   10.0832    0.0000 C   0  0
   12.1380    9.6648    0.0000 C   0  0
   11.4076    9.6648    0.0000 C   0  0
   10.6771   10.0832    0.0000 C   0  0
    9.9467    9.6648    0.0000 C   0  0
    9.2163    9.6648    0.0000 C   0  0
    8.4858   10.0832    0.0000 C   0  0
    7.7554    9.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012205

> <Synonyms>
LMGL03012205

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012205

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24885

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1757    7.3541    0.0000 C   0  0
   21.4643    6.9445    0.0000 C   0  0  1  0  0  0
   20.7531    7.3541    0.0000 C   0  0
   20.0417    6.9445    0.0000 O   0  0
   19.3305    7.3541    0.0000 C   0  0
   19.3305    8.1762    0.0000 O   0  0
   21.0532    6.2333    0.0000 O   0  0
   20.3419    5.8222    0.0000 C   0  0
   20.3419    5.0000    0.0000 O   0  0
   19.6308    6.2333    0.0000 C   0  0
   18.6193    6.9445    0.0000 C   0  0
   22.1757    8.1755    0.0000 O   0  0
   22.7564    8.7563    0.0000 C   0  0
   22.7564    9.5776    0.0000 C   0  0
   23.4677    8.3455    0.0000 O   0  0
   18.9141    5.8222    0.0000 C   0  0
   18.1973    6.2333    0.0000 C   0  0
   17.4805    5.8222    0.0000 C   0  0
   16.7637    6.2333    0.0000 C   0  0
   16.0469    5.8222    0.0000 C   0  0
   15.3300    6.2333    0.0000 C   0  0
   14.6132    5.8222    0.0000 C   0  0
   13.8964    6.2333    0.0000 C   0  0
   13.1796    5.8222    0.0000 C   0  0
   12.4628    6.2333    0.0000 C   0  0
   11.7460    5.8222    0.0000 C   0  0
   11.0292    6.2333    0.0000 C   0  0
   10.3124    5.8222    0.0000 C   0  0
    9.5956    6.2333    0.0000 C   0  0
    8.8787    5.8222    0.0000 C   0  0
    8.1619    6.2333    0.0000 C   0  0
    7.4451    5.8222    0.0000 C   0  0
    6.7283    6.2333    0.0000 C   0  0
    6.0115    5.8222    0.0000 C   0  0
   17.9026    7.3541    0.0000 C   0  0
   17.1858    6.9445    0.0000 C   0  0
   16.4690    7.3541    0.0000 C   0  0
   15.7522    6.9445    0.0000 C   0  0
   15.0354    7.3541    0.0000 C   0  0
   14.3185    6.9445    0.0000 C   0  0
   13.6017    7.3541    0.0000 C   0  0
   12.8849    6.9445    0.0000 C   0  0
   12.1681    7.3541    0.0000 C   0  0
   11.4513    6.9445    0.0000 C   0  0
   10.7345    7.3541    0.0000 C   0  0
   10.0177    6.9445    0.0000 C   0  0
    9.3009    7.3541    0.0000 C   0  0
    8.5841    6.9445    0.0000 C   0  0
    7.8672    7.3541    0.0000 C   0  0
    7.1504    6.9445    0.0000 C   0  0
    6.4336    7.3541    0.0000 C   0  0
    5.7168    6.9445    0.0000 C   0  0
    5.0000    7.3541    0.0000 C   0  0
   22.0402    9.9883    0.0000 C   0  0
   21.3234    9.5777    0.0000 C   0  0
   20.6066    9.9883    0.0000 C   0  0
   19.8898    9.5777    0.0000 C   0  0
   19.1730    9.9883    0.0000 C   0  0
   18.4561    9.5777    0.0000 C   0  0
   17.7393    9.9883    0.0000 C   0  0
   17.0225    9.5777    0.0000 C   0  0
   16.3057    9.9883    0.0000 C   0  0
   15.5889    9.5777    0.0000 C   0  0
   14.8721    9.9883    0.0000 C   0  0
   14.1553    9.5777    0.0000 C   0  0
   13.4385    9.9883    0.0000 C   0  0
   12.7216    9.5777    0.0000 C   0  0
   12.0048    9.9883    0.0000 C   0  0
   11.2880    9.5777    0.0000 C   0  0
   10.5712    9.9883    0.0000 C   0  0
    9.8544    9.5777    0.0000 C   0  0
    9.1376    9.9883    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012206

> <Synonyms>
LMGL03012206

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012206

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24886

> <Molecular_Formula>
C66H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.97109

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0033    7.3712    0.0000 C   0  0
   21.2867    6.9586    0.0000 C   0  0  1  0  0  0
   20.5704    7.3712    0.0000 C   0  0
   19.8538    6.9586    0.0000 O   0  0
   19.1376    7.3712    0.0000 C   0  0
   19.1376    8.1992    0.0000 O   0  0
   20.8727    6.2422    0.0000 O   0  0
   20.1563    5.8282    0.0000 C   0  0
   20.1563    5.0000    0.0000 O   0  0
   19.4400    6.2422    0.0000 C   0  0
   18.4212    6.9586    0.0000 C   0  0
   22.0033    8.1985    0.0000 O   0  0
   22.5882    8.7835    0.0000 C   0  0
   22.5882    9.6108    0.0000 C   0  0
   23.3047    8.3698    0.0000 O   0  0
   18.7181    5.8282    0.0000 C   0  0
   17.9961    6.2422    0.0000 C   0  0
   17.2741    5.8282    0.0000 C   0  0
   16.5521    6.2422    0.0000 C   0  0
   15.8301    5.8282    0.0000 C   0  0
   15.1081    6.2422    0.0000 C   0  0
   14.3861    5.8282    0.0000 C   0  0
   13.6641    6.2422    0.0000 C   0  0
   12.9421    5.8282    0.0000 C   0  0
   12.2200    6.2422    0.0000 C   0  0
   11.4980    5.8282    0.0000 C   0  0
   10.7760    6.2422    0.0000 C   0  0
   10.0540    5.8282    0.0000 C   0  0
    9.3320    6.2422    0.0000 C   0  0
    8.6100    5.8282    0.0000 C   0  0
    7.8880    6.2422    0.0000 C   0  0
    7.1660    5.8282    0.0000 C   0  0
    6.4440    6.2422    0.0000 C   0  0
    5.7220    5.8282    0.0000 C   0  0
    5.0000    6.2422    0.0000 C   0  0
   17.6993    7.3712    0.0000 C   0  0
   16.9773    6.9586    0.0000 C   0  0
   16.2553    7.3712    0.0000 C   0  0
   15.5333    7.3712    0.0000 C   0  0
   14.8112    6.9586    0.0000 C   0  0
   14.0892    7.3712    0.0000 C   0  0
   13.3672    7.3712    0.0000 C   0  0
   12.6452    6.9586    0.0000 C   0  0
   11.9232    7.3712    0.0000 C   0  0
   11.2012    7.3712    0.0000 C   0  0
   10.4792    6.9586    0.0000 C   0  0
    9.7572    7.3712    0.0000 C   0  0
    9.0352    7.3712    0.0000 C   0  0
    8.3132    6.9586    0.0000 C   0  0
    7.5912    7.3712    0.0000 C   0  0
    6.8692    6.9586    0.0000 C   0  0
    6.1472    7.3712    0.0000 C   0  0
    5.4252    6.9586    0.0000 C   0  0
   21.8668   10.0245    0.0000 C   0  0
   21.1448    9.6109    0.0000 C   0  0
   20.4228   10.0245    0.0000 C   0  0
   19.7008    9.6109    0.0000 C   0  0
   18.9788   10.0245    0.0000 C   0  0
   18.2568    9.6109    0.0000 C   0  0
   17.5348   10.0245    0.0000 C   0  0
   16.8128    9.6109    0.0000 C   0  0
   16.0908   10.0245    0.0000 C   0  0
   15.3688    9.6109    0.0000 C   0  0
   14.6468   10.0245    0.0000 C   0  0
   13.9248    9.6109    0.0000 C   0  0
   13.2028   10.0245    0.0000 C   0  0
   12.4808    9.6109    0.0000 C   0  0
   11.7588   10.0245    0.0000 C   0  0
   11.0368    9.6109    0.0000 C   0  0
   10.3148   10.0245    0.0000 C   0  0
    9.5928    9.6109    0.0000 C   0  0
    8.8707   10.0245    0.0000 C   0  0
    8.1487    9.6109    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012207

> <Synonyms>
LMGL03012207

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012207

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24887

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6108    7.3759    0.0000 C   0  0
   20.8928    6.9625    0.0000 C   0  0  1  0  0  0
   20.1751    7.3759    0.0000 C   0  0
   19.4571    6.9625    0.0000 O   0  0
   18.7394    7.3759    0.0000 C   0  0
   18.7394    8.2055    0.0000 O   0  0
   20.4779    6.2447    0.0000 O   0  0
   19.7601    5.8298    0.0000 C   0  0
   19.7601    5.0000    0.0000 O   0  0
   19.0424    6.2447    0.0000 C   0  0
   18.0216    6.9625    0.0000 C   0  0
   21.6108    8.2048    0.0000 O   0  0
   22.1969    8.7910    0.0000 C   0  0
   22.1969    9.6199    0.0000 C   0  0
   22.9148    8.3764    0.0000 O   0  0
   18.3191    5.8298    0.0000 C   0  0
   17.5957    6.2447    0.0000 C   0  0
   16.8723    5.8298    0.0000 C   0  0
   16.1488    6.2447    0.0000 C   0  0
   15.4254    5.8298    0.0000 C   0  0
   14.7020    6.2447    0.0000 C   0  0
   13.9785    5.8298    0.0000 C   0  0
   13.2551    6.2447    0.0000 C   0  0
   12.5317    5.8298    0.0000 C   0  0
   11.8083    6.2447    0.0000 C   0  0
   11.0848    5.8298    0.0000 C   0  0
   10.3614    6.2447    0.0000 C   0  0
    9.6380    5.8298    0.0000 C   0  0
    8.9146    6.2447    0.0000 C   0  0
    8.1911    5.8298    0.0000 C   0  0
    7.4677    6.2447    0.0000 C   0  0
    6.7443    5.8298    0.0000 C   0  0
    6.0208    6.2447    0.0000 C   0  0
    5.2974    5.8298    0.0000 C   0  0
   17.2983    7.3759    0.0000 C   0  0
   16.5749    6.9625    0.0000 C   0  0
   15.8514    7.3759    0.0000 C   0  0
   15.1280    7.3759    0.0000 C   0  0
   14.4046    6.9625    0.0000 C   0  0
   13.6811    7.3759    0.0000 C   0  0
   12.9577    7.3759    0.0000 C   0  0
   12.2343    6.9625    0.0000 C   0  0
   11.5109    7.3759    0.0000 C   0  0
   10.7874    7.3759    0.0000 C   0  0
   10.0640    6.9625    0.0000 C   0  0
    9.3406    7.3759    0.0000 C   0  0
    8.6171    7.3759    0.0000 C   0  0
    7.8937    6.9625    0.0000 C   0  0
    7.1703    7.3759    0.0000 C   0  0
    6.4469    7.3759    0.0000 C   0  0
    5.7234    6.9625    0.0000 C   0  0
    5.0000    7.3759    0.0000 C   0  0
   21.4741   10.0344    0.0000 C   0  0
   20.7506    9.6200    0.0000 C   0  0
   20.0272   10.0344    0.0000 C   0  0
   19.3038    9.6200    0.0000 C   0  0
   18.5804   10.0344    0.0000 C   0  0
   17.8569    9.6200    0.0000 C   0  0
   17.1335   10.0344    0.0000 C   0  0
   16.4101    9.6200    0.0000 C   0  0
   15.6866   10.0344    0.0000 C   0  0
   14.9632    9.6200    0.0000 C   0  0
   14.2398   10.0344    0.0000 C   0  0
   13.5164    9.6200    0.0000 C   0  0
   12.7929   10.0344    0.0000 C   0  0
   12.0695    9.6200    0.0000 C   0  0
   11.3461   10.0344    0.0000 C   0  0
   10.6226    9.6200    0.0000 C   0  0
    9.8992   10.0344    0.0000 C   0  0
    9.1758    9.6200    0.0000 C   0  0
    8.4524   10.0344    0.0000 C   0  0
    7.7289    9.6200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012208

> <Synonyms>
LMGL03012208

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012208

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24888

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0037    7.3712    0.0000 C   0  0
   21.2871    6.9587    0.0000 C   0  0  1  0  0  0
   20.5708    7.3712    0.0000 C   0  0
   19.8542    6.9587    0.0000 O   0  0
   19.1379    7.3712    0.0000 C   0  0
   19.1379    8.1993    0.0000 O   0  0
   20.8730    6.2423    0.0000 O   0  0
   20.1566    5.8282    0.0000 C   0  0
   20.1566    5.0000    0.0000 O   0  0
   19.4403    6.2423    0.0000 C   0  0
   18.4214    6.9587    0.0000 C   0  0
   22.0037    8.1985    0.0000 O   0  0
   22.5886    8.7836    0.0000 C   0  0
   22.5886    9.6109    0.0000 C   0  0
   23.3051    8.3698    0.0000 O   0  0
   18.7184    5.8282    0.0000 C   0  0
   17.9964    6.2423    0.0000 C   0  0
   17.2743    5.8282    0.0000 C   0  0
   16.5523    6.2423    0.0000 C   0  0
   15.8303    5.8282    0.0000 C   0  0
   15.1083    6.2423    0.0000 C   0  0
   14.3863    5.8282    0.0000 C   0  0
   13.6642    6.2423    0.0000 C   0  0
   12.9422    5.8282    0.0000 C   0  0
   12.2202    6.2423    0.0000 C   0  0
   11.4982    5.8282    0.0000 C   0  0
   10.7762    5.8282    0.0000 C   0  0
   10.0541    6.2423    0.0000 C   0  0
    9.3321    5.8282    0.0000 C   0  0
    8.6101    6.2423    0.0000 C   0  0
    7.8881    5.8282    0.0000 C   0  0
    7.1661    6.2423    0.0000 C   0  0
    6.4440    5.8282    0.0000 C   0  0
    5.7220    6.2423    0.0000 C   0  0
    5.0000    5.8282    0.0000 C   0  0
   17.6995    7.3712    0.0000 C   0  0
   16.9775    6.9587    0.0000 C   0  0
   16.2555    7.3712    0.0000 C   0  0
   15.5335    6.9587    0.0000 C   0  0
   14.8114    7.3712    0.0000 C   0  0
   14.0894    6.9587    0.0000 C   0  0
   13.3674    7.3712    0.0000 C   0  0
   12.6454    6.9587    0.0000 C   0  0
   11.9234    7.3712    0.0000 C   0  0
   11.2013    7.3712    0.0000 C   0  0
   10.4793    6.9587    0.0000 C   0  0
    9.7573    7.3712    0.0000 C   0  0
    9.0353    7.3712    0.0000 C   0  0
    8.3133    6.9587    0.0000 C   0  0
    7.5912    7.3712    0.0000 C   0  0
    6.8692    6.9587    0.0000 C   0  0
    6.1472    7.3712    0.0000 C   0  0
    5.4252    6.9587    0.0000 C   0  0
   21.8672   10.0246    0.0000 C   0  0
   21.1452    9.6110    0.0000 C   0  0
   20.4231   10.0246    0.0000 C   0  0
   19.7011    9.6110    0.0000 C   0  0
   18.9791   10.0246    0.0000 C   0  0
   18.2571    9.6110    0.0000 C   0  0
   17.5351   10.0246    0.0000 C   0  0
   16.8130    9.6110    0.0000 C   0  0
   16.0910   10.0246    0.0000 C   0  0
   15.3690    9.6110    0.0000 C   0  0
   14.6470   10.0246    0.0000 C   0  0
   13.9250   10.0246    0.0000 C   0  0
   13.2029    9.6110    0.0000 C   0  0
   12.4809   10.0246    0.0000 C   0  0
   11.7589    9.6110    0.0000 C   0  0
   11.0369   10.0246    0.0000 C   0  0
   10.3149    9.6110    0.0000 C   0  0
    9.5928   10.0246    0.0000 C   0  0
    8.8708    9.6110    0.0000 C   0  0
    8.1488   10.0246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012209

> <Synonyms>
LMGL03012209

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012209

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24889

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0035    7.3712    0.0000 C   0  0
   21.2869    6.9587    0.0000 C   0  0  1  0  0  0
   20.5706    7.3712    0.0000 C   0  0
   19.8540    6.9587    0.0000 O   0  0
   19.1377    7.3712    0.0000 C   0  0
   19.1377    8.1992    0.0000 O   0  0
   20.8728    6.2423    0.0000 O   0  0
   20.1564    5.8282    0.0000 C   0  0
   20.1564    5.0000    0.0000 O   0  0
   19.4401    6.2423    0.0000 C   0  0
   18.4213    6.9587    0.0000 C   0  0
   22.0035    8.1985    0.0000 O   0  0
   22.5884    8.7835    0.0000 C   0  0
   22.5884    9.6108    0.0000 C   0  0
   23.3049    8.3698    0.0000 O   0  0
   18.7182    5.8282    0.0000 C   0  0
   17.9962    6.2423    0.0000 C   0  0
   17.2742    5.8282    0.0000 C   0  0
   16.5522    6.2423    0.0000 C   0  0
   15.8302    5.8282    0.0000 C   0  0
   15.1082    6.2423    0.0000 C   0  0
   14.3861    5.8282    0.0000 C   0  0
   13.6641    6.2423    0.0000 C   0  0
   12.9421    5.8282    0.0000 C   0  0
   12.2201    6.2423    0.0000 C   0  0
   11.4981    5.8282    0.0000 C   0  0
   10.7761    6.2423    0.0000 C   0  0
   10.0541    5.8282    0.0000 C   0  0
    9.3321    6.2423    0.0000 C   0  0
    8.6101    5.8282    0.0000 C   0  0
    7.8880    6.2423    0.0000 C   0  0
    7.1660    5.8282    0.0000 C   0  0
    6.4440    6.2423    0.0000 C   0  0
    5.7220    5.8282    0.0000 C   0  0
    5.0000    6.2423    0.0000 C   0  0
   17.6994    7.3712    0.0000 C   0  0
   16.9774    6.9587    0.0000 C   0  0
   16.2554    7.3712    0.0000 C   0  0
   15.5333    6.9587    0.0000 C   0  0
   14.8113    7.3712    0.0000 C   0  0
   14.0893    6.9587    0.0000 C   0  0
   13.3673    6.9587    0.0000 C   0  0
   12.6453    7.3712    0.0000 C   0  0
   11.9233    6.9587    0.0000 C   0  0
   11.2013    6.9587    0.0000 C   0  0
   10.4793    7.3712    0.0000 C   0  0
    9.7573    6.9587    0.0000 C   0  0
    9.0352    6.9587    0.0000 C   0  0
    8.3132    7.3712    0.0000 C   0  0
    7.5912    6.9587    0.0000 C   0  0
    6.8692    7.3712    0.0000 C   0  0
    6.1472    6.9587    0.0000 C   0  0
    5.4252    7.3712    0.0000 C   0  0
   21.8670   10.0245    0.0000 C   0  0
   21.1450    9.6109    0.0000 C   0  0
   20.4230   10.0245    0.0000 C   0  0
   19.7009    9.6109    0.0000 C   0  0
   18.9789   10.0245    0.0000 C   0  0
   18.2569    9.6109    0.0000 C   0  0
   17.5349   10.0245    0.0000 C   0  0
   16.8129    9.6109    0.0000 C   0  0
   16.0909   10.0245    0.0000 C   0  0
   15.3689    9.6109    0.0000 C   0  0
   14.6469   10.0245    0.0000 C   0  0
   13.9249   10.0245    0.0000 C   0  0
   13.2028    9.6109    0.0000 C   0  0
   12.4808   10.0245    0.0000 C   0  0
   11.7588    9.6109    0.0000 C   0  0
   11.0368   10.0245    0.0000 C   0  0
   10.3148    9.6109    0.0000 C   0  0
    9.5928   10.0245    0.0000 C   0  0
    8.8708    9.6109    0.0000 C   0  0
    8.1488   10.0245    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012210

> <Synonyms>
LMGL03012210

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012210

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24890

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6110    7.3759    0.0000 C   0  0
   20.8929    6.9625    0.0000 C   0  0  1  0  0  0
   20.1752    7.3759    0.0000 C   0  0
   19.4572    6.9625    0.0000 O   0  0
   18.7395    7.3759    0.0000 C   0  0
   18.7395    8.2055    0.0000 O   0  0
   20.4781    6.2447    0.0000 O   0  0
   19.7603    5.8298    0.0000 C   0  0
   19.7603    5.0000    0.0000 O   0  0
   19.0426    6.2447    0.0000 C   0  0
   18.0217    6.9625    0.0000 C   0  0
   21.6110    8.2048    0.0000 O   0  0
   22.1970    8.7910    0.0000 C   0  0
   22.1970    9.6199    0.0000 C   0  0
   22.9149    8.3764    0.0000 O   0  0
   18.3192    5.8298    0.0000 C   0  0
   17.5958    6.2447    0.0000 C   0  0
   16.8724    5.8298    0.0000 C   0  0
   16.1489    6.2447    0.0000 C   0  0
   15.4255    5.8298    0.0000 C   0  0
   14.7021    6.2447    0.0000 C   0  0
   13.9786    5.8298    0.0000 C   0  0
   13.2552    6.2447    0.0000 C   0  0
   12.5318    5.8298    0.0000 C   0  0
   11.8083    6.2447    0.0000 C   0  0
   11.0849    5.8298    0.0000 C   0  0
   10.3615    6.2447    0.0000 C   0  0
    9.6380    5.8298    0.0000 C   0  0
    8.9146    6.2447    0.0000 C   0  0
    8.1911    5.8298    0.0000 C   0  0
    7.4677    6.2447    0.0000 C   0  0
    6.7443    5.8298    0.0000 C   0  0
    6.0208    6.2447    0.0000 C   0  0
    5.2974    5.8298    0.0000 C   0  0
   17.2984    7.3759    0.0000 C   0  0
   16.5749    6.9625    0.0000 C   0  0
   15.8515    7.3759    0.0000 C   0  0
   15.1281    7.3759    0.0000 C   0  0
   14.4046    6.9625    0.0000 C   0  0
   13.6812    7.3759    0.0000 C   0  0
   12.9578    7.3759    0.0000 C   0  0
   12.2343    6.9625    0.0000 C   0  0
   11.5109    7.3759    0.0000 C   0  0
   10.7875    7.3759    0.0000 C   0  0
   10.0640    6.9625    0.0000 C   0  0
    9.3406    7.3759    0.0000 C   0  0
    8.6172    7.3759    0.0000 C   0  0
    7.8937    6.9625    0.0000 C   0  0
    7.1703    7.3759    0.0000 C   0  0
    6.4469    6.9625    0.0000 C   0  0
    5.7234    7.3759    0.0000 C   0  0
    5.0000    6.9625    0.0000 C   0  0
   21.4742   10.0344    0.0000 C   0  0
   20.7508    9.6200    0.0000 C   0  0
   20.0273   10.0344    0.0000 C   0  0
   19.3039    9.6200    0.0000 C   0  0
   18.5805   10.0344    0.0000 C   0  0
   17.8570    9.6200    0.0000 C   0  0
   17.1336   10.0344    0.0000 C   0  0
   16.4102    9.6200    0.0000 C   0  0
   15.6867   10.0344    0.0000 C   0  0
   14.9633    9.6200    0.0000 C   0  0
   14.2399   10.0344    0.0000 C   0  0
   13.5164   10.0344    0.0000 C   0  0
   12.7930    9.6200    0.0000 C   0  0
   12.0696   10.0344    0.0000 C   0  0
   11.3461    9.6200    0.0000 C   0  0
   10.6227   10.0344    0.0000 C   0  0
    9.8993    9.6200    0.0000 C   0  0
    9.1758   10.0344    0.0000 C   0  0
    8.4524    9.6200    0.0000 C   0  0
    7.7290   10.0344    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012211

> <Synonyms>
LMGL03012211

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012211

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24891

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8035    7.4034    0.0000 C   0  0
   21.0772    6.9853    0.0000 C   0  0  1  0  0  0
   20.3512    7.4034    0.0000 C   0  0
   19.6248    6.9853    0.0000 O   0  0
   18.8988    7.4034    0.0000 C   0  0
   18.8988    8.2427    0.0000 O   0  0
   20.6575    6.2591    0.0000 O   0  0
   19.9314    5.8395    0.0000 C   0  0
   19.9314    5.0000    0.0000 O   0  0
   19.2054    6.2591    0.0000 C   0  0
   18.1727    6.9853    0.0000 C   0  0
   21.8035    8.2420    0.0000 O   0  0
   22.3964    8.8349    0.0000 C   0  0
   22.3964    9.6735    0.0000 C   0  0
   23.1226    8.4156    0.0000 O   0  0
   18.4736    5.8395    0.0000 C   0  0
   17.7418    6.2591    0.0000 C   0  0
   17.0100    5.8395    0.0000 C   0  0
   16.2782    5.8395    0.0000 C   0  0
   15.5464    6.2591    0.0000 C   0  0
   14.8145    5.8395    0.0000 C   0  0
   14.0827    5.8395    0.0000 C   0  0
   13.3509    6.2591    0.0000 C   0  0
   12.6191    5.8395    0.0000 C   0  0
   11.8873    5.8395    0.0000 C   0  0
   11.1554    6.2591    0.0000 C   0  0
   10.4236    5.8395    0.0000 C   0  0
    9.6918    5.8395    0.0000 C   0  0
    8.9600    6.2591    0.0000 C   0  0
    8.2281    5.8395    0.0000 C   0  0
    7.4963    5.8395    0.0000 C   0  0
    6.7645    6.2591    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4410    7.4034    0.0000 C   0  0
   16.7091    6.9853    0.0000 C   0  0
   15.9773    7.4034    0.0000 C   0  0
   15.2455    7.4034    0.0000 C   0  0
   14.5137    6.9853    0.0000 C   0  0
   13.7819    7.4034    0.0000 C   0  0
   13.0500    7.4034    0.0000 C   0  0
   12.3182    6.9853    0.0000 C   0  0
   11.5864    7.4034    0.0000 C   0  0
   10.8546    7.4034    0.0000 C   0  0
   10.1227    6.9853    0.0000 C   0  0
    9.3909    7.4034    0.0000 C   0  0
    8.6591    7.4034    0.0000 C   0  0
    7.9273    6.9853    0.0000 C   0  0
    7.1955    7.4034    0.0000 C   0  0
    6.4636    7.4034    0.0000 C   0  0
    5.7318    6.9853    0.0000 C   0  0
    5.0000    7.4034    0.0000 C   0  0
   21.6652   10.0928    0.0000 C   0  0
   20.9334    9.6736    0.0000 C   0  0
   20.2016   10.0928    0.0000 C   0  0
   19.4697    9.6736    0.0000 C   0  0
   18.7379   10.0928    0.0000 C   0  0
   18.0061    9.6736    0.0000 C   0  0
   17.2743   10.0928    0.0000 C   0  0
   16.5424    9.6736    0.0000 C   0  0
   15.8106   10.0928    0.0000 C   0  0
   15.0788    9.6736    0.0000 C   0  0
   14.3470   10.0928    0.0000 C   0  0
   13.6152   10.0928    0.0000 C   0  0
   12.8833    9.6736    0.0000 C   0  0
   12.1515   10.0928    0.0000 C   0  0
   11.4197    9.6736    0.0000 C   0  0
   10.6879   10.0928    0.0000 C   0  0
    9.9561    9.6736    0.0000 C   0  0
    9.2242   10.0928    0.0000 C   0  0
    8.4924    9.6736    0.0000 C   0  0
    7.7606   10.0928    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012212

> <Synonyms>
LMGL03012212

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012212

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24892

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0665    7.3800    0.0000 C   0  0
   21.3472    6.9659    0.0000 C   0  0  1  0  0  0
   20.6283    7.3800    0.0000 C   0  0
   19.9090    6.9659    0.0000 O   0  0
   19.1901    7.3800    0.0000 C   0  0
   19.1901    8.2111    0.0000 O   0  0
   20.9316    6.2469    0.0000 O   0  0
   20.2126    5.8313    0.0000 C   0  0
   20.2126    5.0000    0.0000 O   0  0
   19.4936    6.2469    0.0000 C   0  0
   18.4710    6.9659    0.0000 C   0  0
   22.0665    8.2104    0.0000 O   0  0
   22.6536    8.7976    0.0000 C   0  0
   22.6536    9.6279    0.0000 C   0  0
   23.3727    8.3823    0.0000 O   0  0
   18.7690    5.8313    0.0000 C   0  0
   18.0444    6.2469    0.0000 C   0  0
   17.3197    5.8313    0.0000 C   0  0
   16.5950    6.2469    0.0000 C   0  0
   15.8703    5.8313    0.0000 C   0  0
   15.1456    6.2469    0.0000 C   0  0
   14.4209    5.8313    0.0000 C   0  0
   13.6962    6.2469    0.0000 C   0  0
   12.9716    6.2469    0.0000 C   0  0
   12.2469    5.8313    0.0000 C   0  0
   11.5222    6.2469    0.0000 C   0  0
   10.7975    6.2469    0.0000 C   0  0
   10.0728    5.8313    0.0000 C   0  0
    9.3481    6.2469    0.0000 C   0  0
    8.6234    6.2469    0.0000 C   0  0
    7.8987    5.8313    0.0000 C   0  0
    7.1741    6.2469    0.0000 C   0  0
    6.4494    5.8313    0.0000 C   0  0
    5.7247    6.2469    0.0000 C   0  0
    5.0000    5.8313    0.0000 C   0  0
   17.7464    7.3800    0.0000 C   0  0
   17.0217    6.9659    0.0000 C   0  0
   16.2971    7.3800    0.0000 C   0  0
   15.5724    6.9659    0.0000 C   0  0
   14.8477    7.3800    0.0000 C   0  0
   14.1230    6.9659    0.0000 C   0  0
   13.3983    7.3800    0.0000 C   0  0
   12.6736    6.9659    0.0000 C   0  0
   11.9489    7.3800    0.0000 C   0  0
   11.2243    6.9659    0.0000 C   0  0
   10.4996    7.3800    0.0000 C   0  0
    9.7749    6.9659    0.0000 C   0  0
    9.0502    7.3800    0.0000 C   0  0
    8.3255    6.9659    0.0000 C   0  0
    7.6008    7.3800    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3800    0.0000 C   0  0
    5.4268    6.9659    0.0000 C   0  0
   21.9295   10.0431    0.0000 C   0  0
   21.2048    9.6280    0.0000 C   0  0
   20.4801   10.0431    0.0000 C   0  0
   19.7554    9.6280    0.0000 C   0  0
   19.0307   10.0431    0.0000 C   0  0
   18.3060    9.6280    0.0000 C   0  0
   17.5814   10.0431    0.0000 C   0  0
   16.8567    9.6280    0.0000 C   0  0
   16.1320    9.6280    0.0000 C   0  0
   15.4073   10.0431    0.0000 C   0  0
   14.6826    9.6280    0.0000 C   0  0
   13.9579    9.6280    0.0000 C   0  0
   13.2332   10.0431    0.0000 C   0  0
   12.5086    9.6280    0.0000 C   0  0
   11.7839    9.6280    0.0000 C   0  0
   11.0592   10.0431    0.0000 C   0  0
   10.3345    9.6280    0.0000 C   0  0
    9.6098   10.0431    0.0000 C   0  0
    8.8851    9.6280    0.0000 C   0  0
    8.1604   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012213

> <Synonyms>
LMGL03012213

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012213

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24893

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0349    7.3756    0.0000 C   0  0
   21.3170    6.9623    0.0000 C   0  0  1  0  0  0
   20.5994    7.3756    0.0000 C   0  0
   19.8815    6.9623    0.0000 O   0  0
   19.1639    7.3756    0.0000 C   0  0
   19.1639    8.2051    0.0000 O   0  0
   20.9022    6.2446    0.0000 O   0  0
   20.1845    5.8297    0.0000 C   0  0
   20.1845    5.0000    0.0000 O   0  0
   19.4669    6.2446    0.0000 C   0  0
   18.4461    6.9623    0.0000 C   0  0
   22.0349    8.2044    0.0000 O   0  0
   22.6210    8.7905    0.0000 C   0  0
   22.6210    9.6194    0.0000 C   0  0
   23.3388    8.3760    0.0000 O   0  0
   18.7436    5.8297    0.0000 C   0  0
   18.0203    6.2446    0.0000 C   0  0
   17.2969    5.8297    0.0000 C   0  0
   16.5736    6.2446    0.0000 C   0  0
   15.8502    5.8297    0.0000 C   0  0
   15.1269    6.2446    0.0000 C   0  0
   14.4035    5.8297    0.0000 C   0  0
   13.6802    6.2446    0.0000 C   0  0
   12.9568    5.8297    0.0000 C   0  0
   12.2335    6.2446    0.0000 C   0  0
   11.5101    5.8297    0.0000 C   0  0
   10.7868    5.8297    0.0000 C   0  0
   10.0634    6.2446    0.0000 C   0  0
    9.3401    5.8297    0.0000 C   0  0
    8.6167    6.2446    0.0000 C   0  0
    7.8934    5.8297    0.0000 C   0  0
    7.1700    6.2446    0.0000 C   0  0
    6.4467    5.8297    0.0000 C   0  0
    5.7233    6.2446    0.0000 C   0  0
    5.0000    5.8297    0.0000 C   0  0
   17.7229    7.3756    0.0000 C   0  0
   16.9995    6.9623    0.0000 C   0  0
   16.2762    7.3756    0.0000 C   0  0
   15.5528    6.9623    0.0000 C   0  0
   14.8295    7.3756    0.0000 C   0  0
   14.1061    6.9623    0.0000 C   0  0
   13.3828    7.3756    0.0000 C   0  0
   12.6594    6.9623    0.0000 C   0  0
   11.9361    7.3756    0.0000 C   0  0
   11.2128    7.3756    0.0000 C   0  0
   10.4894    6.9623    0.0000 C   0  0
    9.7661    7.3756    0.0000 C   0  0
    9.0427    6.9623    0.0000 C   0  0
    8.3194    7.3756    0.0000 C   0  0
    7.5960    6.9623    0.0000 C   0  0
    6.8727    7.3756    0.0000 C   0  0
    6.1493    6.9623    0.0000 C   0  0
    5.4260    7.3756    0.0000 C   0  0
   21.8982   10.0338    0.0000 C   0  0
   21.1749    9.6195    0.0000 C   0  0
   20.4515   10.0338    0.0000 C   0  0
   19.7282    9.6195    0.0000 C   0  0
   19.0048   10.0338    0.0000 C   0  0
   18.2815    9.6195    0.0000 C   0  0
   17.5581   10.0338    0.0000 C   0  0
   16.8348    9.6195    0.0000 C   0  0
   16.1114    9.6195    0.0000 C   0  0
   15.3881   10.0338    0.0000 C   0  0
   14.6647    9.6195    0.0000 C   0  0
   13.9414    9.6195    0.0000 C   0  0
   13.2180   10.0338    0.0000 C   0  0
   12.4947    9.6195    0.0000 C   0  0
   11.7713    9.6195    0.0000 C   0  0
   11.0480   10.0338    0.0000 C   0  0
   10.3246    9.6195    0.0000 C   0  0
    9.6013   10.0338    0.0000 C   0  0
    8.8779    9.6195    0.0000 C   0  0
    8.1546   10.0338    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012214

> <Synonyms>
LMGL03012214

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012214

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24894

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0347    7.3756    0.0000 C   0  0
   21.3168    6.9623    0.0000 C   0  0  1  0  0  0
   20.5992    7.3756    0.0000 C   0  0
   19.8813    6.9623    0.0000 O   0  0
   19.1637    7.3756    0.0000 C   0  0
   19.1637    8.2051    0.0000 O   0  0
   20.9020    6.2445    0.0000 O   0  0
   20.1843    5.8297    0.0000 C   0  0
   20.1843    5.0000    0.0000 O   0  0
   19.4667    6.2445    0.0000 C   0  0
   18.4460    6.9623    0.0000 C   0  0
   22.0347    8.2044    0.0000 O   0  0
   22.6207    8.7905    0.0000 C   0  0
   22.6207    9.6193    0.0000 C   0  0
   23.3385    8.3760    0.0000 O   0  0
   18.7434    5.8297    0.0000 C   0  0
   18.0201    6.2445    0.0000 C   0  0
   17.2968    5.8297    0.0000 C   0  0
   16.5734    6.2445    0.0000 C   0  0
   15.8501    5.8297    0.0000 C   0  0
   15.1267    6.2445    0.0000 C   0  0
   14.4034    5.8297    0.0000 C   0  0
   13.6801    6.2445    0.0000 C   0  0
   12.9567    5.8297    0.0000 C   0  0
   12.2334    6.2445    0.0000 C   0  0
   11.5100    5.8297    0.0000 C   0  0
   10.7867    6.2445    0.0000 C   0  0
   10.0634    5.8297    0.0000 C   0  0
    9.3400    6.2445    0.0000 C   0  0
    8.6167    5.8297    0.0000 C   0  0
    7.8934    6.2445    0.0000 C   0  0
    7.1700    5.8297    0.0000 C   0  0
    6.4467    6.2445    0.0000 C   0  0
    5.7233    5.8297    0.0000 C   0  0
    5.0000    6.2445    0.0000 C   0  0
   17.7227    7.3756    0.0000 C   0  0
   16.9994    6.9623    0.0000 C   0  0
   16.2760    7.3756    0.0000 C   0  0
   15.5527    6.9623    0.0000 C   0  0
   14.8294    7.3756    0.0000 C   0  0
   14.1060    6.9623    0.0000 C   0  0
   13.3827    7.3756    0.0000 C   0  0
   12.6594    6.9623    0.0000 C   0  0
   11.9360    7.3756    0.0000 C   0  0
   11.2127    7.3756    0.0000 C   0  0
   10.4893    6.9623    0.0000 C   0  0
    9.7660    7.3756    0.0000 C   0  0
    9.0427    7.3756    0.0000 C   0  0
    8.3193    6.9623    0.0000 C   0  0
    7.5960    7.3756    0.0000 C   0  0
    6.8726    6.9623    0.0000 C   0  0
    6.1493    7.3756    0.0000 C   0  0
    5.4260    6.9623    0.0000 C   0  0
   21.8980   10.0337    0.0000 C   0  0
   21.1747    9.6194    0.0000 C   0  0
   20.4513   10.0337    0.0000 C   0  0
   19.7280    9.6194    0.0000 C   0  0
   19.0046   10.0337    0.0000 C   0  0
   18.2813    9.6194    0.0000 C   0  0
   17.5580   10.0337    0.0000 C   0  0
   16.8346    9.6194    0.0000 C   0  0
   16.1113    9.6194    0.0000 C   0  0
   15.3879   10.0337    0.0000 C   0  0
   14.6646    9.6194    0.0000 C   0  0
   13.9413    9.6194    0.0000 C   0  0
   13.2179   10.0337    0.0000 C   0  0
   12.4946    9.6194    0.0000 C   0  0
   11.7713    9.6194    0.0000 C   0  0
   11.0479   10.0337    0.0000 C   0  0
   10.3246    9.6194    0.0000 C   0  0
    9.6012   10.0337    0.0000 C   0  0
    8.8779    9.6194    0.0000 C   0  0
    8.1546   10.0337    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012215

> <Synonyms>
LMGL03012215

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012215

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24895

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6420    7.3803    0.0000 C   0  0
   20.9226    6.9662    0.0000 C   0  0  1  0  0  0
   20.2036    7.3803    0.0000 C   0  0
   19.4842    6.9662    0.0000 O   0  0
   18.7652    7.3803    0.0000 C   0  0
   18.7652    8.2115    0.0000 O   0  0
   20.5070    6.2470    0.0000 O   0  0
   19.7878    5.8314    0.0000 C   0  0
   19.7878    5.0000    0.0000 O   0  0
   19.0688    6.2470    0.0000 C   0  0
   18.0460    6.9662    0.0000 C   0  0
   21.6420    8.2108    0.0000 O   0  0
   22.2292    8.7981    0.0000 C   0  0
   22.2292    9.6286    0.0000 C   0  0
   22.9484    8.3827    0.0000 O   0  0
   18.3441    5.8314    0.0000 C   0  0
   17.6193    6.2470    0.0000 C   0  0
   16.8945    5.8314    0.0000 C   0  0
   16.1698    6.2470    0.0000 C   0  0
   15.4450    5.8314    0.0000 C   0  0
   14.7202    6.2470    0.0000 C   0  0
   13.9954    5.8314    0.0000 C   0  0
   13.2706    6.2470    0.0000 C   0  0
   12.5458    5.8314    0.0000 C   0  0
   11.8210    6.2470    0.0000 C   0  0
   11.0963    5.8314    0.0000 C   0  0
   10.3715    6.2470    0.0000 C   0  0
    9.6467    5.8314    0.0000 C   0  0
    8.9219    6.2470    0.0000 C   0  0
    8.1971    5.8314    0.0000 C   0  0
    7.4723    6.2470    0.0000 C   0  0
    6.7475    5.8314    0.0000 C   0  0
    6.0228    6.2470    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3214    7.3803    0.0000 C   0  0
   16.5966    6.9662    0.0000 C   0  0
   15.8718    7.3803    0.0000 C   0  0
   15.1470    6.9662    0.0000 C   0  0
   14.4222    7.3803    0.0000 C   0  0
   13.6974    6.9662    0.0000 C   0  0
   12.9726    6.9662    0.0000 C   0  0
   12.2479    7.3803    0.0000 C   0  0
   11.5231    6.9662    0.0000 C   0  0
   10.7983    6.9662    0.0000 C   0  0
   10.0735    7.3803    0.0000 C   0  0
    9.3487    6.9662    0.0000 C   0  0
    8.6239    6.9662    0.0000 C   0  0
    7.8991    7.3803    0.0000 C   0  0
    7.1744    6.9662    0.0000 C   0  0
    6.4496    7.3803    0.0000 C   0  0
    5.7248    6.9662    0.0000 C   0  0
    5.0000    7.3803    0.0000 C   0  0
   21.5050   10.0438    0.0000 C   0  0
   20.7802    9.6287    0.0000 C   0  0
   20.0554   10.0438    0.0000 C   0  0
   19.3306    9.6287    0.0000 C   0  0
   18.6058   10.0438    0.0000 C   0  0
   17.8811    9.6287    0.0000 C   0  0
   17.1563   10.0438    0.0000 C   0  0
   16.4315    9.6287    0.0000 C   0  0
   15.7067    9.6287    0.0000 C   0  0
   14.9819   10.0438    0.0000 C   0  0
   14.2571    9.6287    0.0000 C   0  0
   13.5323    9.6287    0.0000 C   0  0
   12.8076   10.0438    0.0000 C   0  0
   12.0828    9.6287    0.0000 C   0  0
   11.3580    9.6287    0.0000 C   0  0
   10.6332   10.0438    0.0000 C   0  0
    9.9084    9.6287    0.0000 C   0  0
    9.1836   10.0438    0.0000 C   0  0
    8.4588    9.6287    0.0000 C   0  0
    7.7341   10.0438    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012216

> <Synonyms>
LMGL03012216

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012216

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24896

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8357    7.4080    0.0000 C   0  0
   21.1080    6.9891    0.0000 C   0  0  1  0  0  0
   20.3806    7.4080    0.0000 C   0  0
   19.6529    6.9891    0.0000 O   0  0
   18.9255    7.4080    0.0000 C   0  0
   18.9255    8.2489    0.0000 O   0  0
   20.6875    6.2616    0.0000 O   0  0
   19.9600    5.8411    0.0000 C   0  0
   19.9600    5.0000    0.0000 O   0  0
   19.2326    6.2616    0.0000 C   0  0
   18.1979    6.9891    0.0000 C   0  0
   21.8357    8.2482    0.0000 O   0  0
   22.4298    8.8423    0.0000 C   0  0
   22.4298    9.6824    0.0000 C   0  0
   23.1574    8.4221    0.0000 O   0  0
   18.4995    5.8411    0.0000 C   0  0
   17.7662    6.2616    0.0000 C   0  0
   17.0330    5.8411    0.0000 C   0  0
   16.2998    5.8411    0.0000 C   0  0
   15.5666    6.2616    0.0000 C   0  0
   14.8333    5.8411    0.0000 C   0  0
   14.1001    5.8411    0.0000 C   0  0
   13.3669    6.2616    0.0000 C   0  0
   12.6337    5.8411    0.0000 C   0  0
   11.9005    5.8411    0.0000 C   0  0
   11.1672    6.2616    0.0000 C   0  0
   10.4340    5.8411    0.0000 C   0  0
    9.7008    5.8411    0.0000 C   0  0
    8.9676    6.2616    0.0000 C   0  0
    8.2343    5.8411    0.0000 C   0  0
    7.5011    5.8411    0.0000 C   0  0
    6.7679    6.2616    0.0000 C   0  0
    6.0347    5.8411    0.0000 C   0  0
   17.4648    7.4080    0.0000 C   0  0
   16.7316    6.9891    0.0000 C   0  0
   15.9984    7.4080    0.0000 C   0  0
   15.2651    7.4080    0.0000 C   0  0
   14.5319    6.9891    0.0000 C   0  0
   13.7987    7.4080    0.0000 C   0  0
   13.0655    7.4080    0.0000 C   0  0
   12.3322    6.9891    0.0000 C   0  0
   11.5990    7.4080    0.0000 C   0  0
   10.8658    7.4080    0.0000 C   0  0
   10.1326    6.9891    0.0000 C   0  0
    9.3993    7.4080    0.0000 C   0  0
    8.6661    7.4080    0.0000 C   0  0
    7.9329    6.9891    0.0000 C   0  0
    7.1997    7.4080    0.0000 C   0  0
    6.4664    6.9891    0.0000 C   0  0
    5.7332    7.4080    0.0000 C   0  0
    5.0000    6.9891    0.0000 C   0  0
   21.6971   10.1025    0.0000 C   0  0
   20.9639    9.6826    0.0000 C   0  0
   20.2307   10.1025    0.0000 C   0  0
   19.4975    9.6826    0.0000 C   0  0
   18.7642   10.1025    0.0000 C   0  0
   18.0310    9.6826    0.0000 C   0  0
   17.2978   10.1025    0.0000 C   0  0
   16.5646    9.6826    0.0000 C   0  0
   15.8313    9.6826    0.0000 C   0  0
   15.0981   10.1025    0.0000 C   0  0
   14.3649    9.6826    0.0000 C   0  0
   13.6317    9.6826    0.0000 C   0  0
   12.8985   10.1025    0.0000 C   0  0
   12.1652    9.6826    0.0000 C   0  0
   11.4320    9.6826    0.0000 C   0  0
   10.6988   10.1025    0.0000 C   0  0
    9.9656    9.6826    0.0000 C   0  0
    9.2323   10.1025    0.0000 C   0  0
    8.4991    9.6826    0.0000 C   0  0
    7.7659   10.1025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012217

> <Synonyms>
LMGL03012217

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012217

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24897

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1038    7.3852    0.0000 C   0  0
   21.3830    6.9702    0.0000 C   0  0  1  0  0  0
   20.6625    7.3852    0.0000 C   0  0
   19.9417    6.9702    0.0000 O   0  0
   19.2211    7.3852    0.0000 C   0  0
   19.2211    8.2181    0.0000 O   0  0
   20.9665    6.2496    0.0000 O   0  0
   20.2459    5.8331    0.0000 C   0  0
   20.2459    5.0000    0.0000 O   0  0
   19.5254    6.2496    0.0000 C   0  0
   18.5005    6.9702    0.0000 C   0  0
   22.1038    8.2174    0.0000 O   0  0
   22.6922    8.8059    0.0000 C   0  0
   22.6922    9.6381    0.0000 C   0  0
   23.4129    8.3897    0.0000 O   0  0
   18.7992    5.8331    0.0000 C   0  0
   18.0729    6.2496    0.0000 C   0  0
   17.3466    5.8331    0.0000 C   0  0
   16.6204    6.2496    0.0000 C   0  0
   15.8941    5.8331    0.0000 C   0  0
   15.1678    6.2496    0.0000 C   0  0
   14.4416    5.8331    0.0000 C   0  0
   13.7153    6.2496    0.0000 C   0  0
   12.9890    5.8331    0.0000 C   0  0
   12.2627    6.2496    0.0000 C   0  0
   11.5365    5.8331    0.0000 C   0  0
   10.8102    5.8331    0.0000 C   0  0
   10.0839    6.2496    0.0000 C   0  0
    9.3576    5.8331    0.0000 C   0  0
    8.6314    5.8331    0.0000 C   0  0
    7.9051    6.2496    0.0000 C   0  0
    7.1788    5.8331    0.0000 C   0  0
    6.4525    6.2496    0.0000 C   0  0
    5.7263    5.8331    0.0000 C   0  0
    5.0000    6.2496    0.0000 C   0  0
   17.7743    7.3852    0.0000 C   0  0
   17.0481    6.9702    0.0000 C   0  0
   16.3218    7.3852    0.0000 C   0  0
   15.5955    6.9702    0.0000 C   0  0
   14.8692    7.3852    0.0000 C   0  0
   14.1430    6.9702    0.0000 C   0  0
   13.4167    7.3852    0.0000 C   0  0
   12.6904    7.3852    0.0000 C   0  0
   11.9642    6.9702    0.0000 C   0  0
   11.2379    7.3852    0.0000 C   0  0
   10.5116    7.3852    0.0000 C   0  0
    9.7853    6.9702    0.0000 C   0  0
    9.0591    7.3852    0.0000 C   0  0
    8.3328    7.3852    0.0000 C   0  0
    7.6065    6.9702    0.0000 C   0  0
    6.8802    7.3852    0.0000 C   0  0
   21.9666   10.0542    0.0000 C   0  0
   21.2403    9.6382    0.0000 C   0  0
   20.5140   10.0542    0.0000 C   0  0
   19.7877    9.6382    0.0000 C   0  0
   19.0615   10.0542    0.0000 C   0  0
   18.3352    9.6382    0.0000 C   0  0
   17.6089   10.0542    0.0000 C   0  0
   16.8826    9.6382    0.0000 C   0  0
   16.1564   10.0542    0.0000 C   0  0
   15.4301    9.6382    0.0000 C   0  0
   14.7038   10.0542    0.0000 C   0  0
   13.9775   10.0542    0.0000 C   0  0
   13.2513    9.6382    0.0000 C   0  0
   12.5250   10.0542    0.0000 C   0  0
   11.7987   10.0542    0.0000 C   0  0
   11.0725    9.6382    0.0000 C   0  0
   10.3462   10.0542    0.0000 C   0  0
    9.6199    9.6382    0.0000 C   0  0
    8.8936   10.0542    0.0000 C   0  0
    8.1674    9.6382    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012218

> <Synonyms>
LMGL03012218

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012218

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24898

> <Molecular_Formula>
C65H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.84589

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0375    7.3760    0.0000 C   0  0
   21.3195    6.9626    0.0000 C   0  0  1  0  0  0
   20.6018    7.3760    0.0000 C   0  0
   19.8838    6.9626    0.0000 O   0  0
   19.1660    7.3760    0.0000 C   0  0
   19.1660    8.2056    0.0000 O   0  0
   20.9046    6.2448    0.0000 O   0  0
   20.1868    5.8299    0.0000 C   0  0
   20.1868    5.0000    0.0000 O   0  0
   19.4691    6.2448    0.0000 C   0  0
   18.4482    6.9626    0.0000 C   0  0
   22.0375    8.2049    0.0000 O   0  0
   22.6237    8.7911    0.0000 C   0  0
   22.6237    9.6201    0.0000 C   0  0
   23.3416    8.3765    0.0000 O   0  0
   18.7457    5.8299    0.0000 C   0  0
   18.0223    6.2448    0.0000 C   0  0
   17.2988    5.8299    0.0000 C   0  0
   16.5753    6.2448    0.0000 C   0  0
   15.8519    5.8299    0.0000 C   0  0
   15.1284    6.2448    0.0000 C   0  0
   14.4050    5.8299    0.0000 C   0  0
   13.6815    6.2448    0.0000 C   0  0
   12.9580    6.2448    0.0000 C   0  0
   12.2346    5.8299    0.0000 C   0  0
   11.5111    6.2448    0.0000 C   0  0
   10.7877    6.2448    0.0000 C   0  0
   10.0642    5.8299    0.0000 C   0  0
    9.3408    6.2448    0.0000 C   0  0
    8.6173    6.2448    0.0000 C   0  0
    7.8938    5.8299    0.0000 C   0  0
    7.1704    6.2448    0.0000 C   0  0
    6.4469    5.8299    0.0000 C   0  0
    5.7235    6.2448    0.0000 C   0  0
    5.0000    5.8299    0.0000 C   0  0
   17.7248    7.3760    0.0000 C   0  0
   17.0014    6.9626    0.0000 C   0  0
   16.2779    7.3760    0.0000 C   0  0
   15.5545    6.9626    0.0000 C   0  0
   14.8310    7.3760    0.0000 C   0  0
   14.1075    6.9626    0.0000 C   0  0
   13.3841    7.3760    0.0000 C   0  0
   12.6606    6.9626    0.0000 C   0  0
   11.9372    7.3760    0.0000 C   0  0
   11.2137    6.9626    0.0000 C   0  0
   10.4902    7.3760    0.0000 C   0  0
    9.7668    6.9626    0.0000 C   0  0
    9.0433    7.3760    0.0000 C   0  0
    8.3199    6.9626    0.0000 C   0  0
    7.5964    7.3760    0.0000 C   0  0
    6.8730    6.9626    0.0000 C   0  0
    6.1495    7.3760    0.0000 C   0  0
   21.9008   10.0346    0.0000 C   0  0
   21.1773    9.6202    0.0000 C   0  0
   20.4539   10.0346    0.0000 C   0  0
   19.7304    9.6202    0.0000 C   0  0
   19.0070   10.0346    0.0000 C   0  0
   18.2835    9.6202    0.0000 C   0  0
   17.5600   10.0346    0.0000 C   0  0
   16.8366    9.6202    0.0000 C   0  0
   16.1131   10.0346    0.0000 C   0  0
   15.3897    9.6202    0.0000 C   0  0
   14.6662   10.0346    0.0000 C   0  0
   13.9428   10.0346    0.0000 C   0  0
   13.2193    9.6202    0.0000 C   0  0
   12.4958   10.0346    0.0000 C   0  0
   11.7724   10.0346    0.0000 C   0  0
   11.0489    9.6202    0.0000 C   0  0
   10.3255   10.0346    0.0000 C   0  0
    9.6020    9.6202    0.0000 C   0  0
    8.8785   10.0346    0.0000 C   0  0
    8.1551    9.6202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012219

> <Synonyms>
LMGL03012219

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012219

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24899

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9729    7.3669    0.0000 C   0  0
   21.2576    6.9551    0.0000 C   0  0  1  0  0  0
   20.5426    7.3669    0.0000 C   0  0
   19.8273    6.9551    0.0000 O   0  0
   19.1123    7.3669    0.0000 C   0  0
   19.1123    8.1935    0.0000 O   0  0
   20.8443    6.2400    0.0000 O   0  0
   20.1292    5.8267    0.0000 C   0  0
   20.1292    5.0000    0.0000 O   0  0
   19.4142    6.2400    0.0000 C   0  0
   18.3972    6.9551    0.0000 C   0  0
   21.9729    8.1928    0.0000 O   0  0
   22.5568    8.7767    0.0000 C   0  0
   22.5568    9.6026    0.0000 C   0  0
   23.2720    8.3637    0.0000 O   0  0
   18.6936    5.8267    0.0000 C   0  0
   17.9729    6.2400    0.0000 C   0  0
   17.2522    5.8267    0.0000 C   0  0
   16.5314    6.2400    0.0000 C   0  0
   15.8107    5.8267    0.0000 C   0  0
   15.0900    6.2400    0.0000 C   0  0
   14.3693    5.8267    0.0000 C   0  0
   13.6486    6.2400    0.0000 C   0  0
   12.9279    5.8267    0.0000 C   0  0
   12.2071    6.2400    0.0000 C   0  0
   11.4864    5.8267    0.0000 C   0  0
   10.7657    5.8267    0.0000 C   0  0
   10.0450    6.2400    0.0000 C   0  0
    9.3243    5.8267    0.0000 C   0  0
    8.6036    6.2400    0.0000 C   0  0
    7.8829    5.8267    0.0000 C   0  0
    7.1621    6.2400    0.0000 C   0  0
    6.4414    5.8267    0.0000 C   0  0
    5.7207    6.2400    0.0000 C   0  0
    5.0000    5.8267    0.0000 C   0  0
   17.6766    7.3669    0.0000 C   0  0
   16.9559    6.9551    0.0000 C   0  0
   16.2351    7.3669    0.0000 C   0  0
   15.5144    6.9551    0.0000 C   0  0
   14.7937    7.3669    0.0000 C   0  0
   14.0730    6.9551    0.0000 C   0  0
   13.3523    7.3669    0.0000 C   0  0
   12.6316    6.9551    0.0000 C   0  0
   11.9109    7.3669    0.0000 C   0  0
   11.1901    6.9551    0.0000 C   0  0
   10.4694    7.3669    0.0000 C   0  0
    9.7487    6.9551    0.0000 C   0  0
    9.0280    7.3669    0.0000 C   0  0
    8.3073    6.9551    0.0000 C   0  0
    7.5866    7.3669    0.0000 C   0  0
    6.8659    6.9551    0.0000 C   0  0
    6.1451    7.3669    0.0000 C   0  0
    5.4244    6.9551    0.0000 C   0  0
   21.8367   10.0155    0.0000 C   0  0
   21.1160    9.6027    0.0000 C   0  0
   20.3953   10.0155    0.0000 C   0  0
   19.6746    9.6027    0.0000 C   0  0
   18.9538   10.0155    0.0000 C   0  0
   18.2331    9.6027    0.0000 C   0  0
   17.5124   10.0155    0.0000 C   0  0
   16.7917    9.6027    0.0000 C   0  0
   16.0710   10.0155    0.0000 C   0  0
   15.3503    9.6027    0.0000 C   0  0
   14.6296   10.0155    0.0000 C   0  0
   13.9088   10.0155    0.0000 C   0  0
   13.1881    9.6027    0.0000 C   0  0
   12.4674   10.0155    0.0000 C   0  0
   11.7467   10.0155    0.0000 C   0  0
   11.0260    9.6027    0.0000 C   0  0
   10.3053   10.0155    0.0000 C   0  0
    9.5845    9.6027    0.0000 C   0  0
    8.8638   10.0155    0.0000 C   0  0
    8.1431    9.6027    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012220

> <Synonyms>
LMGL03012220

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012220

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24900

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   21.9727    7.3669    0.0000 C   0  0
   21.2574    6.9551    0.0000 C   0  0  1  0  0  0
   20.5424    7.3669    0.0000 C   0  0
   19.8271    6.9551    0.0000 O   0  0
   19.1121    7.3669    0.0000 C   0  0
   19.1121    8.1934    0.0000 O   0  0
   20.8441    6.2400    0.0000 O   0  0
   20.1290    5.8267    0.0000 C   0  0
   20.1290    5.0000    0.0000 O   0  0
   19.4140    6.2400    0.0000 C   0  0
   18.3970    6.9551    0.0000 C   0  0
   21.9727    8.1927    0.0000 O   0  0
   22.5566    8.7767    0.0000 C   0  0
   22.5566    9.6025    0.0000 C   0  0
   23.2718    8.3637    0.0000 O   0  0
   18.6934    5.8267    0.0000 C   0  0
   17.9727    6.2400    0.0000 C   0  0
   17.2520    5.8267    0.0000 C   0  0
   16.5313    6.2400    0.0000 C   0  0
   15.8106    5.8267    0.0000 C   0  0
   15.0899    6.2400    0.0000 C   0  0
   14.3692    5.8267    0.0000 C   0  0
   13.6485    6.2400    0.0000 C   0  0
   12.9278    5.8267    0.0000 C   0  0
   12.2071    6.2400    0.0000 C   0  0
   11.4864    5.8267    0.0000 C   0  0
   10.7656    6.2400    0.0000 C   0  0
   10.0449    5.8267    0.0000 C   0  0
    9.3242    6.2400    0.0000 C   0  0
    8.6035    5.8267    0.0000 C   0  0
    7.8828    6.2400    0.0000 C   0  0
    7.1621    5.8267    0.0000 C   0  0
    6.4414    6.2400    0.0000 C   0  0
    5.7207    5.8267    0.0000 C   0  0
    5.0000    6.2400    0.0000 C   0  0
   17.6764    7.3669    0.0000 C   0  0
   16.9557    6.9551    0.0000 C   0  0
   16.2350    7.3669    0.0000 C   0  0
   15.5143    6.9551    0.0000 C   0  0
   14.7936    7.3669    0.0000 C   0  0
   14.0729    6.9551    0.0000 C   0  0
   13.3522    7.3669    0.0000 C   0  0
   12.6315    6.9551    0.0000 C   0  0
   11.9108    7.3669    0.0000 C   0  0
   11.1901    7.3669    0.0000 C   0  0
   10.4694    6.9551    0.0000 C   0  0
    9.7487    7.3669    0.0000 C   0  0
    9.0279    6.9551    0.0000 C   0  0
    8.3072    7.3669    0.0000 C   0  0
    7.5865    6.9551    0.0000 C   0  0
    6.8658    7.3669    0.0000 C   0  0
    6.1451    6.9551    0.0000 C   0  0
    5.4244    7.3669    0.0000 C   0  0
   21.8365   10.0154    0.0000 C   0  0
   21.1158    9.6026    0.0000 C   0  0
   20.3951   10.0154    0.0000 C   0  0
   19.6744    9.6026    0.0000 C   0  0
   18.9537   10.0154    0.0000 C   0  0
   18.2330    9.6026    0.0000 C   0  0
   17.5123   10.0154    0.0000 C   0  0
   16.7916    9.6026    0.0000 C   0  0
   16.0708   10.0154    0.0000 C   0  0
   15.3501    9.6026    0.0000 C   0  0
   14.6294   10.0154    0.0000 C   0  0
   13.9087   10.0154    0.0000 C   0  0
   13.1880    9.6026    0.0000 C   0  0
   12.4673   10.0154    0.0000 C   0  0
   11.7466   10.0154    0.0000 C   0  0
   11.0259    9.6026    0.0000 C   0  0
   10.3052   10.0154    0.0000 C   0  0
    9.5845    9.6026    0.0000 C   0  0
    8.8638   10.0154    0.0000 C   0  0
    8.1431    9.6026    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012221

> <Synonyms>
LMGL03012221

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012221

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24901

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.5805    7.3715    0.0000 C   0  0
   20.8638    6.9589    0.0000 C   0  0  1  0  0  0
   20.1474    7.3715    0.0000 C   0  0
   19.4307    6.9589    0.0000 O   0  0
   18.7143    7.3715    0.0000 C   0  0
   18.7143    8.1996    0.0000 O   0  0
   20.4497    6.2424    0.0000 O   0  0
   19.7332    5.8283    0.0000 C   0  0
   19.7332    5.0000    0.0000 O   0  0
   19.0168    6.2424    0.0000 C   0  0
   17.9978    6.9589    0.0000 C   0  0
   21.5805    8.1989    0.0000 O   0  0
   22.1655    8.7840    0.0000 C   0  0
   22.1655    9.6114    0.0000 C   0  0
   22.8821    8.3702    0.0000 O   0  0
   18.2948    5.8283    0.0000 C   0  0
   17.5727    6.2424    0.0000 C   0  0
   16.8506    5.8283    0.0000 C   0  0
   16.1285    6.2424    0.0000 C   0  0
   15.4063    5.8283    0.0000 C   0  0
   14.6842    6.2424    0.0000 C   0  0
   13.9621    5.8283    0.0000 C   0  0
   13.2400    6.2424    0.0000 C   0  0
   12.5179    5.8283    0.0000 C   0  0
   11.7958    6.2424    0.0000 C   0  0
   11.0737    5.8283    0.0000 C   0  0
   10.3516    6.2424    0.0000 C   0  0
    9.6295    5.8283    0.0000 C   0  0
    8.9074    6.2424    0.0000 C   0  0
    8.1853    5.8283    0.0000 C   0  0
    7.4632    6.2424    0.0000 C   0  0
    6.7411    5.8283    0.0000 C   0  0
    6.0190    6.2424    0.0000 C   0  0
    5.2969    5.8283    0.0000 C   0  0
   17.2758    7.3715    0.0000 C   0  0
   16.5537    6.9589    0.0000 C   0  0
   15.8316    7.3715    0.0000 C   0  0
   15.1095    6.9589    0.0000 C   0  0
   14.3874    7.3715    0.0000 C   0  0
   13.6653    6.9589    0.0000 C   0  0
   12.9432    7.3715    0.0000 C   0  0
   12.2211    6.9589    0.0000 C   0  0
   11.4990    7.3715    0.0000 C   0  0
   10.7768    7.3715    0.0000 C   0  0
   10.0547    6.9589    0.0000 C   0  0
    9.3326    7.3715    0.0000 C   0  0
    8.6105    7.3715    0.0000 C   0  0
    7.8884    6.9589    0.0000 C   0  0
    7.1663    7.3715    0.0000 C   0  0
    6.4442    6.9589    0.0000 C   0  0
    5.7221    7.3715    0.0000 C   0  0
    5.0000    6.9589    0.0000 C   0  0
   21.4440   10.0252    0.0000 C   0  0
   20.7219    9.6115    0.0000 C   0  0
   19.9997   10.0252    0.0000 C   0  0
   19.2776    9.6115    0.0000 C   0  0
   18.5555   10.0252    0.0000 C   0  0
   17.8334    9.6115    0.0000 C   0  0
   17.1113   10.0252    0.0000 C   0  0
   16.3892    9.6115    0.0000 C   0  0
   15.6671   10.0252    0.0000 C   0  0
   14.9450    9.6115    0.0000 C   0  0
   14.2229   10.0252    0.0000 C   0  0
   13.5008   10.0252    0.0000 C   0  0
   12.7787    9.6115    0.0000 C   0  0
   12.0566   10.0252    0.0000 C   0  0
   11.3345   10.0252    0.0000 C   0  0
   10.6124    9.6115    0.0000 C   0  0
    9.8903   10.0252    0.0000 C   0  0
    9.1682    9.6115    0.0000 C   0  0
    8.4460   10.0252    0.0000 C   0  0
    7.7239    9.6115    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012222

> <Synonyms>
LMGL03012222

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012222

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24902

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7719    7.3989    0.0000 C   0  0
   21.0469    6.9815    0.0000 C   0  0  1  0  0  0
   20.3223    7.3989    0.0000 C   0  0
   19.5973    6.9815    0.0000 O   0  0
   18.8726    7.3989    0.0000 C   0  0
   18.8726    8.2366    0.0000 O   0  0
   20.6280    6.2568    0.0000 O   0  0
   19.9033    5.8379    0.0000 C   0  0
   19.9033    5.0000    0.0000 O   0  0
   19.1786    6.2568    0.0000 C   0  0
   18.1479    6.9815    0.0000 C   0  0
   21.7719    8.2359    0.0000 O   0  0
   22.3636    8.8277    0.0000 C   0  0
   22.3636    9.6647    0.0000 C   0  0
   23.0885    8.4091    0.0000 O   0  0
   18.4483    5.8379    0.0000 C   0  0
   17.7178    6.2568    0.0000 C   0  0
   16.9874    5.8379    0.0000 C   0  0
   16.2569    5.8379    0.0000 C   0  0
   15.5265    6.2568    0.0000 C   0  0
   14.7961    5.8379    0.0000 C   0  0
   14.0656    5.8379    0.0000 C   0  0
   13.3352    6.2568    0.0000 C   0  0
   12.6047    5.8379    0.0000 C   0  0
   11.8743    5.8379    0.0000 C   0  0
   11.1438    6.2568    0.0000 C   0  0
   10.4134    5.8379    0.0000 C   0  0
    9.6830    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2221    5.8379    0.0000 C   0  0
    7.4916    5.8379    0.0000 C   0  0
    6.7612    6.2568    0.0000 C   0  0
    6.0307    5.8379    0.0000 C   0  0
   17.4175    7.3989    0.0000 C   0  0
   16.6871    6.9815    0.0000 C   0  0
   15.9566    7.3989    0.0000 C   0  0
   15.2262    6.9815    0.0000 C   0  0
   14.4958    7.3989    0.0000 C   0  0
   13.7653    6.9815    0.0000 C   0  0
   13.0349    6.9815    0.0000 C   0  0
   12.3044    7.3989    0.0000 C   0  0
   11.5740    6.9815    0.0000 C   0  0
   10.8435    6.9815    0.0000 C   0  0
   10.1131    7.3989    0.0000 C   0  0
    9.3827    6.9815    0.0000 C   0  0
    8.6522    6.9815    0.0000 C   0  0
    7.9218    7.3989    0.0000 C   0  0
    7.1913    6.9815    0.0000 C   0  0
    6.4609    7.3989    0.0000 C   0  0
    5.7304    6.9815    0.0000 C   0  0
    5.0000    7.3989    0.0000 C   0  0
   21.6338   10.0832    0.0000 C   0  0
   20.9034    9.6648    0.0000 C   0  0
   20.1729   10.0832    0.0000 C   0  0
   19.4425    9.6648    0.0000 C   0  0
   18.7120   10.0832    0.0000 C   0  0
   17.9816    9.6648    0.0000 C   0  0
   17.2512   10.0832    0.0000 C   0  0
   16.5207    9.6648    0.0000 C   0  0
   15.7903   10.0832    0.0000 C   0  0
   15.0598    9.6648    0.0000 C   0  0
   14.3294   10.0832    0.0000 C   0  0
   13.5989   10.0832    0.0000 C   0  0
   12.8685    9.6648    0.0000 C   0  0
   12.1381   10.0832    0.0000 C   0  0
   11.4076   10.0832    0.0000 C   0  0
   10.6772    9.6648    0.0000 C   0  0
    9.9467   10.0832    0.0000 C   0  0
    9.2163    9.6648    0.0000 C   0  0
    8.4858   10.0832    0.0000 C   0  0
    7.7554    9.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012223

> <Synonyms>
LMGL03012223

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012223

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24903

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.7717    7.3989    0.0000 C   0  0
   21.0467    6.9815    0.0000 C   0  0  1  0  0  0
   20.3221    7.3989    0.0000 C   0  0
   19.5971    6.9815    0.0000 O   0  0
   18.8725    7.3989    0.0000 C   0  0
   18.8725    8.2365    0.0000 O   0  0
   20.6278    6.2568    0.0000 O   0  0
   19.9031    5.8379    0.0000 C   0  0
   19.9031    5.0000    0.0000 O   0  0
   19.1784    6.2568    0.0000 C   0  0
   18.1477    6.9815    0.0000 C   0  0
   21.7717    8.2358    0.0000 O   0  0
   22.3634    8.8277    0.0000 C   0  0
   22.3634    9.6646    0.0000 C   0  0
   23.0883    8.4091    0.0000 O   0  0
   18.4481    5.8379    0.0000 C   0  0
   17.7177    6.2568    0.0000 C   0  0
   16.9872    5.8379    0.0000 C   0  0
   16.2568    5.8379    0.0000 C   0  0
   15.5264    6.2568    0.0000 C   0  0
   14.7959    5.8379    0.0000 C   0  0
   14.0655    5.8379    0.0000 C   0  0
   13.3351    6.2568    0.0000 C   0  0
   12.6046    5.8379    0.0000 C   0  0
   11.8742    5.8379    0.0000 C   0  0
   11.1438    6.2568    0.0000 C   0  0
   10.4133    5.8379    0.0000 C   0  0
    9.6829    5.8379    0.0000 C   0  0
    8.9525    6.2568    0.0000 C   0  0
    8.2220    5.8379    0.0000 C   0  0
    7.4916    6.2568    0.0000 C   0  0
    6.7612    5.8379    0.0000 C   0  0
    6.0307    6.2568    0.0000 C   0  0
   17.4174    7.3989    0.0000 C   0  0
   16.6869    6.9815    0.0000 C   0  0
   15.9565    7.3989    0.0000 C   0  0
   15.2261    7.3989    0.0000 C   0  0
   14.4956    6.9815    0.0000 C   0  0
   13.7652    7.3989    0.0000 C   0  0
   13.0348    7.3989    0.0000 C   0  0
   12.3043    6.9815    0.0000 C   0  0
   11.5739    7.3989    0.0000 C   0  0
   10.8435    7.3989    0.0000 C   0  0
   10.1130    6.9815    0.0000 C   0  0
    9.3826    7.3989    0.0000 C   0  0
    8.6522    7.3989    0.0000 C   0  0
    7.9217    6.9815    0.0000 C   0  0
    7.1913    7.3989    0.0000 C   0  0
    6.4609    6.9815    0.0000 C   0  0
    5.7304    7.3989    0.0000 C   0  0
    5.0000    6.9815    0.0000 C   0  0
   21.6336   10.0831    0.0000 C   0  0
   20.9032    9.6647    0.0000 C   0  0
   20.1727   10.0831    0.0000 C   0  0
   19.4423    9.6647    0.0000 C   0  0
   18.7119   10.0831    0.0000 C   0  0
   17.9814    9.6647    0.0000 C   0  0
   17.2510   10.0831    0.0000 C   0  0
   16.5206    9.6647    0.0000 C   0  0
   15.7901   10.0831    0.0000 C   0  0
   15.0597    9.6647    0.0000 C   0  0
   14.3293   10.0831    0.0000 C   0  0
   13.5988   10.0831    0.0000 C   0  0
   12.8684    9.6647    0.0000 C   0  0
   12.1380   10.0831    0.0000 C   0  0
   11.4075   10.0831    0.0000 C   0  0
   10.6771    9.6647    0.0000 C   0  0
    9.9467   10.0831    0.0000 C   0  0
    9.2162    9.6647    0.0000 C   0  0
    8.4858   10.0831    0.0000 C   0  0
    7.7554    9.6647    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012224

> <Synonyms>
LMGL03012224

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012224

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24904

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1692    7.3943    0.0000 C   0  0
   21.4456    6.9777    0.0000 C   0  0  1  0  0  0
   20.7223    7.3943    0.0000 C   0  0
   19.9987    6.9777    0.0000 O   0  0
   19.2755    7.3943    0.0000 C   0  0
   19.2755    8.2304    0.0000 O   0  0
   21.0275    6.2544    0.0000 O   0  0
   20.3041    5.8363    0.0000 C   0  0
   20.3041    5.0000    0.0000 O   0  0
   19.5809    6.2544    0.0000 C   0  0
   18.5521    6.9777    0.0000 C   0  0
   22.1692    8.2297    0.0000 O   0  0
   22.7598    8.8204    0.0000 C   0  0
   22.7598    9.6558    0.0000 C   0  0
   23.4833    8.4026    0.0000 O   0  0
   18.8519    5.8363    0.0000 C   0  0
   18.1229    6.2544    0.0000 C   0  0
   17.3938    5.8363    0.0000 C   0  0
   16.6648    6.2544    0.0000 C   0  0
   15.9357    5.8363    0.0000 C   0  0
   15.2067    5.8363    0.0000 C   0  0
   14.4776    6.2544    0.0000 C   0  0
   13.7486    5.8363    0.0000 C   0  0
   13.0195    5.8363    0.0000 C   0  0
   12.2905    6.2544    0.0000 C   0  0
   11.5614    5.8363    0.0000 C   0  0
   10.8324    5.8363    0.0000 C   0  0
   10.1033    6.2544    0.0000 C   0  0
    9.3743    5.8363    0.0000 C   0  0
    8.6452    5.8363    0.0000 C   0  0
    7.9162    6.2544    0.0000 C   0  0
    7.1871    5.8363    0.0000 C   0  0
    6.4581    6.2544    0.0000 C   0  0
    5.7290    5.8363    0.0000 C   0  0
    5.0000    6.2544    0.0000 C   0  0
   17.8231    7.3943    0.0000 C   0  0
   17.0941    6.9777    0.0000 C   0  0
   16.3650    7.3943    0.0000 C   0  0
   15.6360    6.9777    0.0000 C   0  0
   14.9069    7.3943    0.0000 C   0  0
   14.1779    6.9777    0.0000 C   0  0
   13.4489    7.3943    0.0000 C   0  0
   12.7198    7.3943    0.0000 C   0  0
   11.9908    6.9777    0.0000 C   0  0
   11.2617    7.3943    0.0000 C   0  0
   10.5327    6.9777    0.0000 C   0  0
    9.8036    7.3943    0.0000 C   0  0
    9.0746    6.9777    0.0000 C   0  0
    8.3455    7.3943    0.0000 C   0  0
    7.6165    6.9777    0.0000 C   0  0
    6.8874    7.3943    0.0000 C   0  0
   22.0314   10.0735    0.0000 C   0  0
   21.3023    9.6559    0.0000 C   0  0
   20.5733   10.0735    0.0000 C   0  0
   19.8442    9.6559    0.0000 C   0  0
   19.1152   10.0735    0.0000 C   0  0
   18.3861   10.0735    0.0000 C   0  0
   17.6571    9.6559    0.0000 C   0  0
   16.9280   10.0735    0.0000 C   0  0
   16.1990   10.0735    0.0000 C   0  0
   15.4699    9.6559    0.0000 C   0  0
   14.7409   10.0735    0.0000 C   0  0
   14.0118   10.0735    0.0000 C   0  0
   13.2828    9.6559    0.0000 C   0  0
   12.5537   10.0735    0.0000 C   0  0
   11.8247   10.0735    0.0000 C   0  0
   11.0956    9.6559    0.0000 C   0  0
   10.3666   10.0735    0.0000 C   0  0
    9.6376    9.6559    0.0000 C   0  0
    8.9085   10.0735    0.0000 C   0  0
    8.1795    9.6559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012225

> <Synonyms>
LMGL03012225

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012225

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24905

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1364    7.3897    0.0000 C   0  0
   21.4142    6.9740    0.0000 C   0  0  1  0  0  0
   20.6923    7.3897    0.0000 C   0  0
   19.9701    6.9740    0.0000 O   0  0
   19.2482    7.3897    0.0000 C   0  0
   19.2482    8.2242    0.0000 O   0  0
   20.9969    6.2520    0.0000 O   0  0
   20.2749    5.8347    0.0000 C   0  0
   20.2749    5.0000    0.0000 O   0  0
   19.5530    6.2520    0.0000 C   0  0
   18.5262    6.9740    0.0000 C   0  0
   22.1364    8.2235    0.0000 O   0  0
   22.7259    8.8131    0.0000 C   0  0
   22.7259    9.6469    0.0000 C   0  0
   23.4480    8.3961    0.0000 O   0  0
   18.8254    5.8347    0.0000 C   0  0
   18.0978    6.2520    0.0000 C   0  0
   17.3701    5.8347    0.0000 C   0  0
   16.6425    6.2520    0.0000 C   0  0
   15.9148    5.8347    0.0000 C   0  0
   15.1872    6.2520    0.0000 C   0  0
   14.4595    5.8347    0.0000 C   0  0
   13.7319    6.2520    0.0000 C   0  0
   13.0042    5.8347    0.0000 C   0  0
   12.2765    6.2520    0.0000 C   0  0
   11.5489    5.8347    0.0000 C   0  0
   10.8212    5.8347    0.0000 C   0  0
   10.0936    6.2520    0.0000 C   0  0
    9.3659    5.8347    0.0000 C   0  0
    8.6383    5.8347    0.0000 C   0  0
    7.9106    6.2520    0.0000 C   0  0
    7.1830    5.8347    0.0000 C   0  0
    6.4553    6.2520    0.0000 C   0  0
    5.7277    5.8347    0.0000 C   0  0
    5.0000    6.2520    0.0000 C   0  0
   17.7986    7.3897    0.0000 C   0  0
   17.0710    6.9740    0.0000 C   0  0
   16.3433    7.3897    0.0000 C   0  0
   15.6157    6.9740    0.0000 C   0  0
   14.8880    7.3897    0.0000 C   0  0
   14.1604    6.9740    0.0000 C   0  0
   13.4327    7.3897    0.0000 C   0  0
   12.7051    7.3897    0.0000 C   0  0
   11.9774    6.9740    0.0000 C   0  0
   11.2497    7.3897    0.0000 C   0  0
   10.5221    7.3897    0.0000 C   0  0
    9.7944    6.9740    0.0000 C   0  0
    9.0668    7.3897    0.0000 C   0  0
    8.3391    6.9740    0.0000 C   0  0
    7.6115    7.3897    0.0000 C   0  0
    6.8838    6.9740    0.0000 C   0  0
   21.9988   10.0638    0.0000 C   0  0
   21.2712    9.6470    0.0000 C   0  0
   20.5435   10.0638    0.0000 C   0  0
   19.8159    9.6470    0.0000 C   0  0
   19.0882   10.0638    0.0000 C   0  0
   18.3606   10.0638    0.0000 C   0  0
   17.6329    9.6470    0.0000 C   0  0
   16.9052   10.0638    0.0000 C   0  0
   16.1776   10.0638    0.0000 C   0  0
   15.4499    9.6470    0.0000 C   0  0
   14.7223   10.0638    0.0000 C   0  0
   13.9946   10.0638    0.0000 C   0  0
   13.2670    9.6470    0.0000 C   0  0
   12.5393   10.0638    0.0000 C   0  0
   11.8117   10.0638    0.0000 C   0  0
   11.0840    9.6470    0.0000 C   0  0
   10.3563   10.0638    0.0000 C   0  0
    9.6287    9.6470    0.0000 C   0  0
    8.9010   10.0638    0.0000 C   0  0
    8.1734    9.6470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012226

> <Synonyms>
LMGL03012226

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012226

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24906

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2014    7.3988    0.0000 C   0  0
   21.4765    6.9815    0.0000 C   0  0  1  0  0  0
   20.7519    7.3988    0.0000 C   0  0
   20.0269    6.9815    0.0000 O   0  0
   19.3023    7.3988    0.0000 C   0  0
   19.3023    8.2365    0.0000 O   0  0
   21.0576    6.2567    0.0000 O   0  0
   20.3329    5.8378    0.0000 C   0  0
   20.3329    5.0000    0.0000 O   0  0
   19.6083    6.2567    0.0000 C   0  0
   18.5776    6.9815    0.0000 C   0  0
   22.2014    8.2358    0.0000 O   0  0
   22.7932    8.8276    0.0000 C   0  0
   22.7932    9.6645    0.0000 C   0  0
   23.5180    8.4090    0.0000 O   0  0
   18.8779    5.8378    0.0000 C   0  0
   18.1475    6.2567    0.0000 C   0  0
   17.4171    5.8378    0.0000 C   0  0
   16.6867    6.2567    0.0000 C   0  0
   15.9563    5.8378    0.0000 C   0  0
   15.2258    6.2567    0.0000 C   0  0
   14.4954    5.8378    0.0000 C   0  0
   13.7650    6.2567    0.0000 C   0  0
   13.0346    6.2567    0.0000 C   0  0
   12.3042    5.8378    0.0000 C   0  0
   11.5738    6.2567    0.0000 C   0  0
   10.8433    6.2567    0.0000 C   0  0
   10.1129    5.8378    0.0000 C   0  0
    9.3825    6.2567    0.0000 C   0  0
    8.6521    6.2567    0.0000 C   0  0
    7.9217    5.8378    0.0000 C   0  0
    7.1913    6.2567    0.0000 C   0  0
    6.4608    5.8378    0.0000 C   0  0
    5.7304    6.2567    0.0000 C   0  0
    5.0000    5.8378    0.0000 C   0  0
   17.8472    7.3988    0.0000 C   0  0
   17.1168    6.9815    0.0000 C   0  0
   16.3864    7.3988    0.0000 C   0  0
   15.6560    6.9815    0.0000 C   0  0
   14.9256    7.3988    0.0000 C   0  0
   14.1951    6.9815    0.0000 C   0  0
   13.4647    7.3988    0.0000 C   0  0
   12.7343    7.3988    0.0000 C   0  0
   12.0039    6.9815    0.0000 C   0  0
   11.2735    7.3988    0.0000 C   0  0
   10.5431    7.3988    0.0000 C   0  0
    9.8126    6.9815    0.0000 C   0  0
    9.0822    7.3988    0.0000 C   0  0
    8.3518    7.3988    0.0000 C   0  0
    7.6214    6.9815    0.0000 C   0  0
    6.8910    7.3988    0.0000 C   0  0
   22.0634   10.0830    0.0000 C   0  0
   21.3330    9.6646    0.0000 C   0  0
   20.6025   10.0830    0.0000 C   0  0
   19.8721    9.6646    0.0000 C   0  0
   19.1417   10.0830    0.0000 C   0  0
   18.4113   10.0830    0.0000 C   0  0
   17.6809    9.6646    0.0000 C   0  0
   16.9504   10.0830    0.0000 C   0  0
   16.2200   10.0830    0.0000 C   0  0
   15.4896    9.6646    0.0000 C   0  0
   14.7592   10.0830    0.0000 C   0  0
   14.0288   10.0830    0.0000 C   0  0
   13.2984    9.6646    0.0000 C   0  0
   12.5679   10.0830    0.0000 C   0  0
   11.8375   10.0830    0.0000 C   0  0
   11.1071    9.6646    0.0000 C   0  0
   10.3767   10.0830    0.0000 C   0  0
    9.6463    9.6646    0.0000 C   0  0
    8.9159   10.0830    0.0000 C   0  0
    8.1854    9.6646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012227

> <Synonyms>
LMGL03012227

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012227

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24907

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0374    7.3759    0.0000 C   0  0
   21.3194    6.9626    0.0000 C   0  0  1  0  0  0
   20.6017    7.3759    0.0000 C   0  0
   19.8836    6.9626    0.0000 O   0  0
   19.1659    7.3759    0.0000 C   0  0
   19.1659    8.2056    0.0000 O   0  0
   20.9045    6.2447    0.0000 O   0  0
   20.1867    5.8299    0.0000 C   0  0
   20.1867    5.0000    0.0000 O   0  0
   19.4690    6.2447    0.0000 C   0  0
   18.4481    6.9626    0.0000 C   0  0
   22.0374    8.2049    0.0000 O   0  0
   22.6235    8.7911    0.0000 C   0  0
   22.6235    9.6200    0.0000 C   0  0
   23.3414    8.3765    0.0000 O   0  0
   18.7456    5.8299    0.0000 C   0  0
   18.0221    6.2447    0.0000 C   0  0
   17.2987    5.8299    0.0000 C   0  0
   16.5752    6.2447    0.0000 C   0  0
   15.8518    5.8299    0.0000 C   0  0
   15.1283    6.2447    0.0000 C   0  0
   14.4049    5.8299    0.0000 C   0  0
   13.6814    6.2447    0.0000 C   0  0
   12.9580    5.8299    0.0000 C   0  0
   12.2345    6.2447    0.0000 C   0  0
   11.5111    5.8299    0.0000 C   0  0
   10.7876    5.8299    0.0000 C   0  0
   10.0642    6.2447    0.0000 C   0  0
    9.3407    5.8299    0.0000 C   0  0
    8.6173    6.2447    0.0000 C   0  0
    7.8938    5.8299    0.0000 C   0  0
    7.1704    6.2447    0.0000 C   0  0
    6.4469    5.8299    0.0000 C   0  0
    5.7235    6.2447    0.0000 C   0  0
    5.0000    5.8299    0.0000 C   0  0
   17.7247    7.3759    0.0000 C   0  0
   17.0013    6.9626    0.0000 C   0  0
   16.2778    7.3759    0.0000 C   0  0
   15.5544    6.9626    0.0000 C   0  0
   14.8309    7.3759    0.0000 C   0  0
   14.1075    6.9626    0.0000 C   0  0
   13.3840    7.3759    0.0000 C   0  0
   12.6606    6.9626    0.0000 C   0  0
   11.9371    7.3759    0.0000 C   0  0
   11.2137    6.9626    0.0000 C   0  0
   10.4902    7.3759    0.0000 C   0  0
    9.7667    6.9626    0.0000 C   0  0
    9.0433    7.3759    0.0000 C   0  0
    8.3198    6.9626    0.0000 C   0  0
    7.5964    7.3759    0.0000 C   0  0
    6.8729    6.9626    0.0000 C   0  0
    6.1495    7.3759    0.0000 C   0  0
   21.9007   10.0345    0.0000 C   0  0
   21.1772    9.6201    0.0000 C   0  0
   20.4537   10.0345    0.0000 C   0  0
   19.7303    9.6201    0.0000 C   0  0
   19.0068   10.0345    0.0000 C   0  0
   18.2834   10.0345    0.0000 C   0  0
   17.5599    9.6201    0.0000 C   0  0
   16.8365   10.0345    0.0000 C   0  0
   16.1130   10.0345    0.0000 C   0  0
   15.3896    9.6201    0.0000 C   0  0
   14.6661   10.0345    0.0000 C   0  0
   13.9427   10.0345    0.0000 C   0  0
   13.2192    9.6201    0.0000 C   0  0
   12.4958   10.0345    0.0000 C   0  0
   11.7723   10.0345    0.0000 C   0  0
   11.0489    9.6201    0.0000 C   0  0
   10.3254   10.0345    0.0000 C   0  0
    9.6020    9.6201    0.0000 C   0  0
    8.8785   10.0345    0.0000 C   0  0
    8.1551    9.6201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012228

> <Synonyms>
LMGL03012228

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012228

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24908

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0039    7.3713    0.0000 C   0  0
   21.2873    6.9587    0.0000 C   0  0  1  0  0  0
   20.5710    7.3713    0.0000 C   0  0
   19.8543    6.9587    0.0000 O   0  0
   19.1380    7.3713    0.0000 C   0  0
   19.1380    8.1993    0.0000 O   0  0
   20.8732    6.2423    0.0000 O   0  0
   20.1568    5.8282    0.0000 C   0  0
   20.1568    5.0000    0.0000 O   0  0
   19.4405    6.2423    0.0000 C   0  0
   18.4216    6.9587    0.0000 C   0  0
   22.0039    8.1986    0.0000 O   0  0
   22.5888    8.7836    0.0000 C   0  0
   22.5888    9.6110    0.0000 C   0  0
   23.3053    8.3699    0.0000 O   0  0
   18.7185    5.8282    0.0000 C   0  0
   17.9965    6.2423    0.0000 C   0  0
   17.2745    5.8282    0.0000 C   0  0
   16.5525    6.2423    0.0000 C   0  0
   15.8304    5.8282    0.0000 C   0  0
   15.1084    6.2423    0.0000 C   0  0
   14.3864    5.8282    0.0000 C   0  0
   13.6643    6.2423    0.0000 C   0  0
   12.9423    5.8282    0.0000 C   0  0
   12.2203    6.2423    0.0000 C   0  0
   11.4983    5.8282    0.0000 C   0  0
   10.7762    6.2423    0.0000 C   0  0
   10.0542    5.8282    0.0000 C   0  0
    9.3322    6.2423    0.0000 C   0  0
    8.6101    5.8282    0.0000 C   0  0
    7.8881    6.2423    0.0000 C   0  0
    7.1661    5.8282    0.0000 C   0  0
    6.4441    6.2423    0.0000 C   0  0
    5.7220    5.8282    0.0000 C   0  0
    5.0000    6.2423    0.0000 C   0  0
   17.6997    7.3713    0.0000 C   0  0
   16.9777    6.9587    0.0000 C   0  0
   16.2556    7.3713    0.0000 C   0  0
   15.5336    6.9587    0.0000 C   0  0
   14.8116    7.3713    0.0000 C   0  0
   14.0895    6.9587    0.0000 C   0  0
   13.3675    7.3713    0.0000 C   0  0
   12.6455    6.9587    0.0000 C   0  0
   11.9235    7.3713    0.0000 C   0  0
   11.2014    6.9587    0.0000 C   0  0
   10.4794    7.3713    0.0000 C   0  0
    9.7574    6.9587    0.0000 C   0  0
    9.0353    7.3713    0.0000 C   0  0
    8.3133    6.9587    0.0000 C   0  0
    7.5913    7.3713    0.0000 C   0  0
    6.8693    6.9587    0.0000 C   0  0
    6.1472    7.3713    0.0000 C   0  0
    5.4252    6.9587    0.0000 C   0  0
   21.8674   10.0246    0.0000 C   0  0
   21.1454    9.6111    0.0000 C   0  0
   20.4233   10.0246    0.0000 C   0  0
   19.7013    9.6111    0.0000 C   0  0
   18.9793   10.0246    0.0000 C   0  0
   18.2573   10.0246    0.0000 C   0  0
   17.5352    9.6111    0.0000 C   0  0
   16.8132   10.0246    0.0000 C   0  0
   16.0912   10.0246    0.0000 C   0  0
   15.3691    9.6111    0.0000 C   0  0
   14.6471   10.0246    0.0000 C   0  0
   13.9251   10.0246    0.0000 C   0  0
   13.2031    9.6111    0.0000 C   0  0
   12.4810   10.0246    0.0000 C   0  0
   11.7590   10.0246    0.0000 C   0  0
   11.0370    9.6111    0.0000 C   0  0
   10.3149   10.0246    0.0000 C   0  0
    9.5929    9.6111    0.0000 C   0  0
    8.8709   10.0246    0.0000 C   0  0
    8.1488    9.6111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012229

> <Synonyms>
LMGL03012229

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012229

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24909

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6114    7.3759    0.0000 C   0  0
   20.8933    6.9626    0.0000 C   0  0  1  0  0  0
   20.1756    7.3759    0.0000 C   0  0
   19.4576    6.9626    0.0000 O   0  0
   18.7399    7.3759    0.0000 C   0  0
   18.7399    8.2056    0.0000 O   0  0
   20.4785    6.2447    0.0000 O   0  0
   19.7606    5.8299    0.0000 C   0  0
   19.7606    5.0000    0.0000 O   0  0
   19.0429    6.2447    0.0000 C   0  0
   18.0220    6.9626    0.0000 C   0  0
   21.6114    8.2049    0.0000 O   0  0
   22.1975    8.7911    0.0000 C   0  0
   22.1975    9.6200    0.0000 C   0  0
   22.9154    8.3765    0.0000 O   0  0
   18.3196    5.8299    0.0000 C   0  0
   17.5961    6.2447    0.0000 C   0  0
   16.8727    5.8299    0.0000 C   0  0
   16.1492    6.2447    0.0000 C   0  0
   15.4258    5.8299    0.0000 C   0  0
   14.7023    6.2447    0.0000 C   0  0
   13.9788    5.8299    0.0000 C   0  0
   13.2554    6.2447    0.0000 C   0  0
   12.5319    5.8299    0.0000 C   0  0
   11.8085    6.2447    0.0000 C   0  0
   11.0850    5.8299    0.0000 C   0  0
   10.3616    6.2447    0.0000 C   0  0
    9.6381    5.8299    0.0000 C   0  0
    8.9147    6.2447    0.0000 C   0  0
    8.1912    5.8299    0.0000 C   0  0
    7.4678    6.2447    0.0000 C   0  0
    6.7443    5.8299    0.0000 C   0  0
    6.0209    6.2447    0.0000 C   0  0
    5.2974    5.8299    0.0000 C   0  0
   17.2987    7.3759    0.0000 C   0  0
   16.5752    6.9626    0.0000 C   0  0
   15.8518    7.3759    0.0000 C   0  0
   15.1283    6.9626    0.0000 C   0  0
   14.4049    7.3759    0.0000 C   0  0
   13.6814    6.9626    0.0000 C   0  0
   12.9580    7.3759    0.0000 C   0  0
   12.2345    6.9626    0.0000 C   0  0
   11.5111    7.3759    0.0000 C   0  0
   10.7876    7.3759    0.0000 C   0  0
   10.0642    6.9626    0.0000 C   0  0
    9.3407    7.3759    0.0000 C   0  0
    8.6173    6.9626    0.0000 C   0  0
    7.8938    7.3759    0.0000 C   0  0
    7.1704    6.9626    0.0000 C   0  0
    6.4469    7.3759    0.0000 C   0  0
    5.7235    6.9626    0.0000 C   0  0
    5.0000    7.3759    0.0000 C   0  0
   21.4746   10.0345    0.0000 C   0  0
   20.7512    9.6201    0.0000 C   0  0
   20.0277   10.0345    0.0000 C   0  0
   19.3043    9.6201    0.0000 C   0  0
   18.5808   10.0345    0.0000 C   0  0
   17.8574   10.0345    0.0000 C   0  0
   17.1339    9.6201    0.0000 C   0  0
   16.4105   10.0345    0.0000 C   0  0
   15.6870   10.0345    0.0000 C   0  0
   14.9635    9.6201    0.0000 C   0  0
   14.2401   10.0345    0.0000 C   0  0
   13.5166   10.0345    0.0000 C   0  0
   12.7932    9.6201    0.0000 C   0  0
   12.0697   10.0345    0.0000 C   0  0
   11.3463   10.0345    0.0000 C   0  0
   10.6228    9.6201    0.0000 C   0  0
    9.8994   10.0345    0.0000 C   0  0
    9.1759    9.6201    0.0000 C   0  0
    8.4525   10.0345    0.0000 C   0  0
    7.7290    9.6201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012230

> <Synonyms>
LMGL03012230

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012230

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24910

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8040    7.4035    0.0000 C   0  0
   21.0776    6.9853    0.0000 C   0  0  1  0  0  0
   20.3516    7.4035    0.0000 C   0  0
   19.6252    6.9853    0.0000 O   0  0
   18.8992    7.4035    0.0000 C   0  0
   18.8992    8.2428    0.0000 O   0  0
   20.6579    6.2592    0.0000 O   0  0
   19.9318    5.8395    0.0000 C   0  0
   19.9318    5.0000    0.0000 O   0  0
   19.2057    6.2592    0.0000 C   0  0
   18.1730    6.9853    0.0000 C   0  0
   21.8040    8.2421    0.0000 O   0  0
   22.3969    8.8350    0.0000 C   0  0
   22.3969    9.6736    0.0000 C   0  0
   23.1231    8.4157    0.0000 O   0  0
   18.4740    5.8395    0.0000 C   0  0
   17.7422    6.2592    0.0000 C   0  0
   17.0103    5.8395    0.0000 C   0  0
   16.2785    5.8395    0.0000 C   0  0
   15.5466    6.2592    0.0000 C   0  0
   14.8148    5.8395    0.0000 C   0  0
   14.0830    5.8395    0.0000 C   0  0
   13.3511    6.2592    0.0000 C   0  0
   12.6193    5.8395    0.0000 C   0  0
   11.8874    5.8395    0.0000 C   0  0
   11.1556    6.2592    0.0000 C   0  0
   10.4237    5.8395    0.0000 C   0  0
    9.6919    5.8395    0.0000 C   0  0
    8.9601    6.2592    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4964    5.8395    0.0000 C   0  0
    6.7645    6.2592    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4413    7.4035    0.0000 C   0  0
   16.7094    6.9853    0.0000 C   0  0
   15.9776    7.4035    0.0000 C   0  0
   15.2458    6.9853    0.0000 C   0  0
   14.5139    7.4035    0.0000 C   0  0
   13.7821    6.9853    0.0000 C   0  0
   13.0502    7.4035    0.0000 C   0  0
   12.3184    6.9853    0.0000 C   0  0
   11.5866    7.4035    0.0000 C   0  0
   10.8547    7.4035    0.0000 C   0  0
   10.1229    6.9853    0.0000 C   0  0
    9.3910    7.4035    0.0000 C   0  0
    8.6592    7.4035    0.0000 C   0  0
    7.9274    6.9853    0.0000 C   0  0
    7.1955    7.4035    0.0000 C   0  0
    6.4637    6.9853    0.0000 C   0  0
    5.7318    7.4035    0.0000 C   0  0
    5.0000    6.9853    0.0000 C   0  0
   21.6656   10.0929    0.0000 C   0  0
   20.9338    9.6737    0.0000 C   0  0
   20.2019   10.0929    0.0000 C   0  0
   19.4701    9.6737    0.0000 C   0  0
   18.7383   10.0929    0.0000 C   0  0
   18.0064   10.0929    0.0000 C   0  0
   17.2746    9.6737    0.0000 C   0  0
   16.5427   10.0929    0.0000 C   0  0
   15.8109   10.0929    0.0000 C   0  0
   15.0791    9.6737    0.0000 C   0  0
   14.3472   10.0929    0.0000 C   0  0
   13.6154   10.0929    0.0000 C   0  0
   12.8835    9.6737    0.0000 C   0  0
   12.1517   10.0929    0.0000 C   0  0
   11.4199   10.0929    0.0000 C   0  0
   10.6880    9.6737    0.0000 C   0  0
    9.9562   10.0929    0.0000 C   0  0
    9.2243    9.6737    0.0000 C   0  0
    8.4925   10.0929    0.0000 C   0  0
    7.7607    9.6737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012231

> <Synonyms>
LMGL03012231

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012231

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24911

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8038    7.4035    0.0000 C   0  0
   21.0774    6.9853    0.0000 C   0  0  1  0  0  0
   20.3514    7.4035    0.0000 C   0  0
   19.6250    6.9853    0.0000 O   0  0
   18.8990    7.4035    0.0000 C   0  0
   18.8990    8.2427    0.0000 O   0  0
   20.6577    6.2592    0.0000 O   0  0
   19.9316    5.8395    0.0000 C   0  0
   19.9316    5.0000    0.0000 O   0  0
   19.2055    6.2592    0.0000 C   0  0
   18.1729    6.9853    0.0000 C   0  0
   21.8038    8.2420    0.0000 O   0  0
   22.3966    8.8350    0.0000 C   0  0
   22.3966    9.6736    0.0000 C   0  0
   23.1229    8.4156    0.0000 O   0  0
   18.4738    5.8395    0.0000 C   0  0
   17.7420    6.2592    0.0000 C   0  0
   17.0102    5.8395    0.0000 C   0  0
   16.2783    5.8395    0.0000 C   0  0
   15.5465    6.2592    0.0000 C   0  0
   14.8147    5.8395    0.0000 C   0  0
   14.0828    5.8395    0.0000 C   0  0
   13.3510    6.2592    0.0000 C   0  0
   12.6192    5.8395    0.0000 C   0  0
   11.8873    5.8395    0.0000 C   0  0
   11.1555    6.2592    0.0000 C   0  0
   10.4237    5.8395    0.0000 C   0  0
    9.6918    5.8395    0.0000 C   0  0
    8.9600    6.2592    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4964    6.2592    0.0000 C   0  0
    6.7645    5.8395    0.0000 C   0  0
    6.0327    6.2592    0.0000 C   0  0
   17.4411    7.4035    0.0000 C   0  0
   16.7093    6.9853    0.0000 C   0  0
   15.9775    7.4035    0.0000 C   0  0
   15.2456    6.9853    0.0000 C   0  0
   14.5138    7.4035    0.0000 C   0  0
   13.7820    6.9853    0.0000 C   0  0
   13.0501    6.9853    0.0000 C   0  0
   12.3183    7.4035    0.0000 C   0  0
   11.5865    6.9853    0.0000 C   0  0
   10.8546    6.9853    0.0000 C   0  0
   10.1228    7.4035    0.0000 C   0  0
    9.3910    6.9853    0.0000 C   0  0
    8.6592    6.9853    0.0000 C   0  0
    7.9273    7.4035    0.0000 C   0  0
    7.1955    6.9853    0.0000 C   0  0
    6.4637    7.4035    0.0000 C   0  0
    5.7318    6.9853    0.0000 C   0  0
    5.0000    7.4035    0.0000 C   0  0
   21.6654   10.0928    0.0000 C   0  0
   20.9336    9.6737    0.0000 C   0  0
   20.2018   10.0928    0.0000 C   0  0
   19.4699    9.6737    0.0000 C   0  0
   18.7381   10.0928    0.0000 C   0  0
   18.0063   10.0928    0.0000 C   0  0
   17.2744    9.6737    0.0000 C   0  0
   16.5426   10.0928    0.0000 C   0  0
   15.8108   10.0928    0.0000 C   0  0
   15.0789    9.6737    0.0000 C   0  0
   14.3471   10.0928    0.0000 C   0  0
   13.6153   10.0928    0.0000 C   0  0
   12.8834    9.6737    0.0000 C   0  0
   12.1516   10.0928    0.0000 C   0  0
   11.4198   10.0928    0.0000 C   0  0
   10.6880    9.6737    0.0000 C   0  0
    9.9561   10.0928    0.0000 C   0  0
    9.2243    9.6737    0.0000 C   0  0
    8.4925   10.0928    0.0000 C   0  0
    7.7606    9.6737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012232

> <Synonyms>
LMGL03012232

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012232

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24912

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2732    7.4088    0.0000 C   0  0
   21.5452    6.9897    0.0000 C   0  0  1  0  0  0
   20.8176    7.4088    0.0000 C   0  0
   20.0896    6.9897    0.0000 O   0  0
   19.3620    7.4088    0.0000 C   0  0
   19.3620    8.2500    0.0000 O   0  0
   21.1246    6.2620    0.0000 O   0  0
   20.3969    5.8413    0.0000 C   0  0
   20.3969    5.0000    0.0000 O   0  0
   19.6692    6.2620    0.0000 C   0  0
   18.6342    6.9897    0.0000 C   0  0
   22.2732    8.2492    0.0000 O   0  0
   22.8674    8.8436    0.0000 C   0  0
   22.8674    9.6840    0.0000 C   0  0
   23.5953    8.4232    0.0000 O   0  0
   18.9358    5.8413    0.0000 C   0  0
   18.2024    6.2620    0.0000 C   0  0
   17.4689    5.8413    0.0000 C   0  0
   16.7354    6.2620    0.0000 C   0  0
   16.0020    5.8413    0.0000 C   0  0
   15.2685    5.8413    0.0000 C   0  0
   14.5350    6.2620    0.0000 C   0  0
   13.8016    5.8413    0.0000 C   0  0
   13.0681    5.8413    0.0000 C   0  0
   12.3346    6.2620    0.0000 C   0  0
   11.6012    5.8413    0.0000 C   0  0
   10.8677    5.8413    0.0000 C   0  0
   10.1343    6.2620    0.0000 C   0  0
    9.4008    5.8413    0.0000 C   0  0
    8.6673    5.8413    0.0000 C   0  0
    7.9339    6.2620    0.0000 C   0  0
    7.2004    5.8413    0.0000 C   0  0
    6.4669    5.8413    0.0000 C   0  0
    5.7335    6.2620    0.0000 C   0  0
    5.0000    5.8413    0.0000 C   0  0
   17.9008    7.4088    0.0000 C   0  0
   17.1674    6.9897    0.0000 C   0  0
   16.4339    7.4088    0.0000 C   0  0
   15.7004    6.9897    0.0000 C   0  0
   14.9670    7.4088    0.0000 C   0  0
   14.2335    6.9897    0.0000 C   0  0
   13.5000    7.4088    0.0000 C   0  0
   12.7666    7.4088    0.0000 C   0  0
   12.0331    6.9897    0.0000 C   0  0
   11.2996    7.4088    0.0000 C   0  0
   10.5662    7.4088    0.0000 C   0  0
    9.8327    6.9897    0.0000 C   0  0
    9.0993    7.4088    0.0000 C   0  0
    8.3658    6.9897    0.0000 C   0  0
    7.6323    7.4088    0.0000 C   0  0
   22.1346   10.1042    0.0000 C   0  0
   21.4011    9.6841    0.0000 C   0  0
   20.6676   10.1042    0.0000 C   0  0
   19.9342    9.6841    0.0000 C   0  0
   19.2007   10.1042    0.0000 C   0  0
   18.4672   10.1042    0.0000 C   0  0
   17.7338    9.6841    0.0000 C   0  0
   17.0003   10.1042    0.0000 C   0  0
   16.2668   10.1042    0.0000 C   0  0
   15.5334    9.6841    0.0000 C   0  0
   14.7999   10.1042    0.0000 C   0  0
   14.0664   10.1042    0.0000 C   0  0
   13.3330    9.6841    0.0000 C   0  0
   12.5995   10.1042    0.0000 C   0  0
   11.8660   10.1042    0.0000 C   0  0
   11.1326    9.6841    0.0000 C   0  0
   10.3991   10.1042    0.0000 C   0  0
    9.6657   10.1042    0.0000 C   0  0
    8.9322    9.6841    0.0000 C   0  0
    8.1987   10.1042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012233

> <Synonyms>
LMGL03012233

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012233

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24913

> <Molecular_Formula>
C64H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1693    7.3943    0.0000 C   0  0
   21.4457    6.9778    0.0000 C   0  0  1  0  0  0
   20.7225    7.3943    0.0000 C   0  0
   19.9989    6.9778    0.0000 O   0  0
   19.2756    7.3943    0.0000 C   0  0
   19.2756    8.2304    0.0000 O   0  0
   21.0276    6.2544    0.0000 O   0  0
   20.3043    5.8363    0.0000 C   0  0
   20.3043    5.0000    0.0000 O   0  0
   19.5810    6.2544    0.0000 C   0  0
   18.5522    6.9778    0.0000 C   0  0
   22.1693    8.2297    0.0000 O   0  0
   22.7600    8.8204    0.0000 C   0  0
   22.7600    9.6558    0.0000 C   0  0
   23.4834    8.4027    0.0000 O   0  0
   18.8520    5.8363    0.0000 C   0  0
   18.1230    6.2544    0.0000 C   0  0
   17.3939    5.8363    0.0000 C   0  0
   16.6649    6.2544    0.0000 C   0  0
   15.9358    5.8363    0.0000 C   0  0
   15.2068    5.8363    0.0000 C   0  0
   14.4777    6.2544    0.0000 C   0  0
   13.7486    5.8363    0.0000 C   0  0
   13.0196    5.8363    0.0000 C   0  0
   12.2905    6.2544    0.0000 C   0  0
   11.5615    5.8363    0.0000 C   0  0
   10.8324    5.8363    0.0000 C   0  0
   10.1034    6.2544    0.0000 C   0  0
    9.3743    5.8363    0.0000 C   0  0
    8.6453    5.8363    0.0000 C   0  0
    7.9162    6.2544    0.0000 C   0  0
    7.1872    5.8363    0.0000 C   0  0
    6.4581    6.2544    0.0000 C   0  0
    5.7291    5.8363    0.0000 C   0  0
    5.0000    6.2544    0.0000 C   0  0
   17.8233    7.3943    0.0000 C   0  0
   17.0942    6.9778    0.0000 C   0  0
   16.3651    7.3943    0.0000 C   0  0
   15.6361    6.9778    0.0000 C   0  0
   14.9070    7.3943    0.0000 C   0  0
   14.1780    6.9778    0.0000 C   0  0
   13.4489    7.3943    0.0000 C   0  0
   12.7199    6.9778    0.0000 C   0  0
   11.9908    7.3943    0.0000 C   0  0
   11.2618    6.9778    0.0000 C   0  0
   10.5327    7.3943    0.0000 C   0  0
    9.8037    6.9778    0.0000 C   0  0
    9.0746    7.3943    0.0000 C   0  0
    8.3455    6.9778    0.0000 C   0  0
    7.6165    7.3943    0.0000 C   0  0
    6.8874    6.9778    0.0000 C   0  0
   22.0315   10.0735    0.0000 C   0  0
   21.3025    9.6559    0.0000 C   0  0
   20.5734   10.0735    0.0000 C   0  0
   19.8444    9.6559    0.0000 C   0  0
   19.1153   10.0735    0.0000 C   0  0
   18.3862   10.0735    0.0000 C   0  0
   17.6572    9.6559    0.0000 C   0  0
   16.9281   10.0735    0.0000 C   0  0
   16.1991   10.0735    0.0000 C   0  0
   15.4700    9.6559    0.0000 C   0  0
   14.7410   10.0735    0.0000 C   0  0
   14.0119   10.0735    0.0000 C   0  0
   13.2829    9.6559    0.0000 C   0  0
   12.5538   10.0735    0.0000 C   0  0
   11.8248   10.0735    0.0000 C   0  0
   11.0957    9.6559    0.0000 C   0  0
   10.3666   10.0735    0.0000 C   0  0
    9.6376   10.0735    0.0000 C   0  0
    8.9085    9.6559    0.0000 C   0  0
    8.1795   10.0735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012234

> <Synonyms>
LMGL03012234

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012234

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24914

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1365    7.3898    0.0000 C   0  0
   21.4143    6.9740    0.0000 C   0  0  1  0  0  0
   20.6924    7.3898    0.0000 C   0  0
   19.9702    6.9740    0.0000 O   0  0
   19.2483    7.3898    0.0000 C   0  0
   19.2483    8.2242    0.0000 O   0  0
   20.9970    6.2520    0.0000 O   0  0
   20.2750    5.8347    0.0000 C   0  0
   20.2750    5.0000    0.0000 O   0  0
   19.5531    6.2520    0.0000 C   0  0
   18.5263    6.9740    0.0000 C   0  0
   22.1365    8.2235    0.0000 O   0  0
   22.7260    8.8131    0.0000 C   0  0
   22.7260    9.6469    0.0000 C   0  0
   23.4481    8.3962    0.0000 O   0  0
   18.8256    5.8347    0.0000 C   0  0
   18.0979    6.2520    0.0000 C   0  0
   17.3702    5.8347    0.0000 C   0  0
   16.6426    6.2520    0.0000 C   0  0
   15.9149    5.8347    0.0000 C   0  0
   15.1873    6.2520    0.0000 C   0  0
   14.4596    5.8347    0.0000 C   0  0
   13.7319    6.2520    0.0000 C   0  0
   13.0043    5.8347    0.0000 C   0  0
   12.2766    6.2520    0.0000 C   0  0
   11.5490    5.8347    0.0000 C   0  0
   10.8213    5.8347    0.0000 C   0  0
   10.0936    6.2520    0.0000 C   0  0
    9.3660    5.8347    0.0000 C   0  0
    8.6383    5.8347    0.0000 C   0  0
    7.9106    6.2520    0.0000 C   0  0
    7.1830    5.8347    0.0000 C   0  0
    6.4553    6.2520    0.0000 C   0  0
    5.7277    5.8347    0.0000 C   0  0
    5.0000    6.2520    0.0000 C   0  0
   17.7987    7.3898    0.0000 C   0  0
   17.0711    6.9740    0.0000 C   0  0
   16.3434    7.3898    0.0000 C   0  0
   15.6158    6.9740    0.0000 C   0  0
   14.8881    7.3898    0.0000 C   0  0
   14.1604    6.9740    0.0000 C   0  0
   13.4328    7.3898    0.0000 C   0  0
   12.7051    7.3898    0.0000 C   0  0
   11.9775    6.9740    0.0000 C   0  0
   11.2498    7.3898    0.0000 C   0  0
   10.5221    6.9740    0.0000 C   0  0
    9.7945    7.3898    0.0000 C   0  0
    9.0668    6.9740    0.0000 C   0  0
    8.3392    7.3898    0.0000 C   0  0
    7.6115    6.9740    0.0000 C   0  0
    6.8838    7.3898    0.0000 C   0  0
   21.9990   10.0638    0.0000 C   0  0
   21.2713    9.6470    0.0000 C   0  0
   20.5436   10.0638    0.0000 C   0  0
   19.8160    9.6470    0.0000 C   0  0
   19.0883   10.0638    0.0000 C   0  0
   18.3607   10.0638    0.0000 C   0  0
   17.6330    9.6470    0.0000 C   0  0
   16.9053   10.0638    0.0000 C   0  0
   16.1777   10.0638    0.0000 C   0  0
   15.4500    9.6470    0.0000 C   0  0
   14.7224   10.0638    0.0000 C   0  0
   13.9947   10.0638    0.0000 C   0  0
   13.2670    9.6470    0.0000 C   0  0
   12.5394   10.0638    0.0000 C   0  0
   11.8117   10.0638    0.0000 C   0  0
   11.0841    9.6470    0.0000 C   0  0
   10.3564   10.0638    0.0000 C   0  0
    9.6287   10.0638    0.0000 C   0  0
    8.9011    9.6470    0.0000 C   0  0
    8.1734   10.0638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012235

> <Synonyms>
LMGL03012235

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012235

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24915

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2016    7.3988    0.0000 C   0  0
   21.4766    6.9815    0.0000 C   0  0  1  0  0  0
   20.7520    7.3988    0.0000 C   0  0
   20.0271    6.9815    0.0000 O   0  0
   19.3024    7.3988    0.0000 C   0  0
   19.3024    8.2365    0.0000 O   0  0
   21.0578    6.2567    0.0000 O   0  0
   20.3330    5.8379    0.0000 C   0  0
   20.3330    5.0000    0.0000 O   0  0
   19.6084    6.2567    0.0000 C   0  0
   18.5777    6.9815    0.0000 C   0  0
   22.2016    8.2358    0.0000 O   0  0
   22.7933    8.8276    0.0000 C   0  0
   22.7933    9.6646    0.0000 C   0  0
   23.5182    8.4091    0.0000 O   0  0
   18.8781    5.8379    0.0000 C   0  0
   18.1476    6.2567    0.0000 C   0  0
   17.4172    5.8379    0.0000 C   0  0
   16.6868    6.2567    0.0000 C   0  0
   15.9564    5.8379    0.0000 C   0  0
   15.2259    6.2567    0.0000 C   0  0
   14.4955    5.8379    0.0000 C   0  0
   13.7651    6.2567    0.0000 C   0  0
   13.0347    6.2567    0.0000 C   0  0
   12.3042    5.8379    0.0000 C   0  0
   11.5738    6.2567    0.0000 C   0  0
   10.8434    6.2567    0.0000 C   0  0
   10.1130    5.8379    0.0000 C   0  0
    9.3825    6.2567    0.0000 C   0  0
    8.6521    6.2567    0.0000 C   0  0
    7.9217    5.8379    0.0000 C   0  0
    7.1913    6.2567    0.0000 C   0  0
    6.4608    5.8379    0.0000 C   0  0
    5.7304    6.2567    0.0000 C   0  0
    5.0000    5.8379    0.0000 C   0  0
   17.8473    7.3988    0.0000 C   0  0
   17.1169    6.9815    0.0000 C   0  0
   16.3865    7.3988    0.0000 C   0  0
   15.6561    6.9815    0.0000 C   0  0
   14.9257    7.3988    0.0000 C   0  0
   14.1952    6.9815    0.0000 C   0  0
   13.4648    7.3988    0.0000 C   0  0
   12.7344    7.3988    0.0000 C   0  0
   12.0040    6.9815    0.0000 C   0  0
   11.2735    7.3988    0.0000 C   0  0
   10.5431    7.3988    0.0000 C   0  0
    9.8127    6.9815    0.0000 C   0  0
    9.0823    7.3988    0.0000 C   0  0
    8.3518    6.9815    0.0000 C   0  0
    7.6214    7.3988    0.0000 C   0  0
    6.8910    6.9815    0.0000 C   0  0
   22.0635   10.0830    0.0000 C   0  0
   21.3331    9.6647    0.0000 C   0  0
   20.6027   10.0830    0.0000 C   0  0
   19.8722    9.6647    0.0000 C   0  0
   19.1418   10.0830    0.0000 C   0  0
   18.4114   10.0830    0.0000 C   0  0
   17.6810    9.6647    0.0000 C   0  0
   16.9506   10.0830    0.0000 C   0  0
   16.2201   10.0830    0.0000 C   0  0
   15.4897    9.6647    0.0000 C   0  0
   14.7593   10.0830    0.0000 C   0  0
   14.0289   10.0830    0.0000 C   0  0
   13.2984    9.6647    0.0000 C   0  0
   12.5680   10.0830    0.0000 C   0  0
   11.8376   10.0830    0.0000 C   0  0
   11.1072    9.6647    0.0000 C   0  0
   10.3767   10.0830    0.0000 C   0  0
    9.6463   10.0830    0.0000 C   0  0
    8.9159    9.6647    0.0000 C   0  0
    8.1855   10.0830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012236

> <Synonyms>
LMGL03012236

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012236

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24916

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1687    7.3942    0.0000 C   0  0
   21.4451    6.9777    0.0000 C   0  0  1  0  0  0
   20.7218    7.3942    0.0000 C   0  0
   19.9983    6.9777    0.0000 O   0  0
   19.2750    7.3942    0.0000 C   0  0
   19.2750    8.2303    0.0000 O   0  0
   21.0270    6.2543    0.0000 O   0  0
   20.3037    5.8363    0.0000 C   0  0
   20.3037    5.0000    0.0000 O   0  0
   19.5804    6.2543    0.0000 C   0  0
   18.5517    6.9777    0.0000 C   0  0
   22.1687    8.2296    0.0000 O   0  0
   22.7593    8.8203    0.0000 C   0  0
   22.7593    9.6556    0.0000 C   0  0
   23.4827    8.4025    0.0000 O   0  0
   18.8515    5.8363    0.0000 C   0  0
   18.1225    6.2543    0.0000 C   0  0
   17.3934    5.8363    0.0000 C   0  0
   16.6644    6.2543    0.0000 C   0  0
   15.9354    5.8363    0.0000 C   0  0
   15.2064    6.2543    0.0000 C   0  0
   14.4773    5.8363    0.0000 C   0  0
   13.7483    6.2543    0.0000 C   0  0
   13.0193    5.8363    0.0000 C   0  0
   12.2903    6.2543    0.0000 C   0  0
   11.5612    5.8363    0.0000 C   0  0
   10.8322    5.8363    0.0000 C   0  0
   10.1032    6.2543    0.0000 C   0  0
    9.3742    5.8363    0.0000 C   0  0
    8.6451    6.2543    0.0000 C   0  0
    7.9161    5.8363    0.0000 C   0  0
    7.1871    6.2543    0.0000 C   0  0
    6.4581    5.8363    0.0000 C   0  0
    5.7290    6.2543    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8228    7.3942    0.0000 C   0  0
   17.0937    6.9777    0.0000 C   0  0
   16.3647    7.3942    0.0000 C   0  0
   15.6357    6.9777    0.0000 C   0  0
   14.9067    7.3942    0.0000 C   0  0
   14.1776    6.9777    0.0000 C   0  0
   13.4486    7.3942    0.0000 C   0  0
   12.7196    7.3942    0.0000 C   0  0
   11.9905    6.9777    0.0000 C   0  0
   11.2615    7.3942    0.0000 C   0  0
   10.5325    7.3942    0.0000 C   0  0
    9.8035    6.9777    0.0000 C   0  0
    9.0744    7.3942    0.0000 C   0  0
    8.3454    7.3942    0.0000 C   0  0
    7.6164    6.9777    0.0000 C   0  0
    6.8874    7.3942    0.0000 C   0  0
   22.0309   10.0733    0.0000 C   0  0
   21.3018    9.6557    0.0000 C   0  0
   20.5728   10.0733    0.0000 C   0  0
   19.8438    9.6557    0.0000 C   0  0
   19.1148   10.0733    0.0000 C   0  0
   18.3857   10.0733    0.0000 C   0  0
   17.6567    9.6557    0.0000 C   0  0
   16.9277   10.0733    0.0000 C   0  0
   16.1986   10.0733    0.0000 C   0  0
   15.4696    9.6557    0.0000 C   0  0
   14.7406   10.0733    0.0000 C   0  0
   14.0116   10.0733    0.0000 C   0  0
   13.2825    9.6557    0.0000 C   0  0
   12.5535   10.0733    0.0000 C   0  0
   11.8245   10.0733    0.0000 C   0  0
   11.0955    9.6557    0.0000 C   0  0
   10.3664   10.0733    0.0000 C   0  0
    9.6374   10.0733    0.0000 C   0  0
    8.9084    9.6557    0.0000 C   0  0
    8.1794   10.0733    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012237

> <Synonyms>
LMGL03012237

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012237

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24917

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0373    7.3759    0.0000 C   0  0
   21.3193    6.9626    0.0000 C   0  0  1  0  0  0
   20.6016    7.3759    0.0000 C   0  0
   19.8836    6.9626    0.0000 O   0  0
   19.1658    7.3759    0.0000 C   0  0
   19.1658    8.2056    0.0000 O   0  0
   20.9044    6.2447    0.0000 O   0  0
   20.1866    5.8299    0.0000 C   0  0
   20.1866    5.0000    0.0000 O   0  0
   19.4689    6.2447    0.0000 C   0  0
   18.4480    6.9626    0.0000 C   0  0
   22.0373    8.2049    0.0000 O   0  0
   22.6234    8.7911    0.0000 C   0  0
   22.6234    9.6200    0.0000 C   0  0
   23.3414    8.3765    0.0000 O   0  0
   18.7455    5.8299    0.0000 C   0  0
   18.0221    6.2447    0.0000 C   0  0
   17.2986    5.8299    0.0000 C   0  0
   16.5752    6.2447    0.0000 C   0  0
   15.8517    5.8299    0.0000 C   0  0
   15.1283    6.2447    0.0000 C   0  0
   14.4048    5.8299    0.0000 C   0  0
   13.6814    6.2447    0.0000 C   0  0
   12.9579    5.8299    0.0000 C   0  0
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   11.5110    5.8299    0.0000 C   0  0
   10.7876    6.2447    0.0000 C   0  0
   10.0641    5.8299    0.0000 C   0  0
    9.3407    6.2447    0.0000 C   0  0
    8.6172    5.8299    0.0000 C   0  0
    7.8938    6.2447    0.0000 C   0  0
    7.1703    5.8299    0.0000 C   0  0
    6.4469    6.2447    0.0000 C   0  0
    5.7234    5.8299    0.0000 C   0  0
    5.0000    6.2447    0.0000 C   0  0
   17.7247    7.3759    0.0000 C   0  0
   17.0012    6.9626    0.0000 C   0  0
   16.2778    7.3759    0.0000 C   0  0
   15.5543    6.9626    0.0000 C   0  0
   14.8309    7.3759    0.0000 C   0  0
   14.1074    6.9626    0.0000 C   0  0
   13.3840    7.3759    0.0000 C   0  0
   12.6605    6.9626    0.0000 C   0  0
   11.9371    7.3759    0.0000 C   0  0
   11.2136    6.9626    0.0000 C   0  0
   10.4902    7.3759    0.0000 C   0  0
    9.7667    6.9626    0.0000 C   0  0
    9.0433    7.3759    0.0000 C   0  0
    8.3198    6.9626    0.0000 C   0  0
    7.5964    7.3759    0.0000 C   0  0
    6.8729    6.9626    0.0000 C   0  0
    6.1495    7.3759    0.0000 C   0  0
   21.9006   10.0345    0.0000 C   0  0
   21.1771    9.6201    0.0000 C   0  0
   20.4537   10.0345    0.0000 C   0  0
   19.7302    9.6201    0.0000 C   0  0
   19.0068   10.0345    0.0000 C   0  0
   18.2833   10.0345    0.0000 C   0  0
   17.5599    9.6201    0.0000 C   0  0
   16.8364   10.0345    0.0000 C   0  0
   16.1130   10.0345    0.0000 C   0  0
   15.3895    9.6201    0.0000 C   0  0
   14.6661   10.0345    0.0000 C   0  0
   13.9426   10.0345    0.0000 C   0  0
   13.2192    9.6201    0.0000 C   0  0
   12.4957   10.0345    0.0000 C   0  0
   11.7723   10.0345    0.0000 C   0  0
   11.0488    9.6201    0.0000 C   0  0
   10.3254   10.0345    0.0000 C   0  0
    9.6019   10.0345    0.0000 C   0  0
    8.8785    9.6201    0.0000 C   0  0
    8.1550   10.0345    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012238

> <Synonyms>
LMGL03012238

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012238

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24918

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6115    7.3760    0.0000 C   0  0
   20.8935    6.9626    0.0000 C   0  0  1  0  0  0
   20.1758    7.3760    0.0000 C   0  0
   19.4577    6.9626    0.0000 O   0  0
   18.7400    7.3760    0.0000 C   0  0
   18.7400    8.2056    0.0000 O   0  0
   20.4786    6.2448    0.0000 O   0  0
   19.7608    5.8299    0.0000 C   0  0
   19.7608    5.0000    0.0000 O   0  0
   19.0430    6.2448    0.0000 C   0  0
   18.0222    6.9626    0.0000 C   0  0
   21.6115    8.2049    0.0000 O   0  0
   22.1976    8.7911    0.0000 C   0  0
   22.1976    9.6201    0.0000 C   0  0
   22.9155    8.3765    0.0000 O   0  0
   18.3197    5.8299    0.0000 C   0  0
   17.5962    6.2448    0.0000 C   0  0
   16.8728    5.8299    0.0000 C   0  0
   16.1493    6.2448    0.0000 C   0  0
   15.4258    5.8299    0.0000 C   0  0
   14.7024    6.2448    0.0000 C   0  0
   13.9789    5.8299    0.0000 C   0  0
   13.2555    6.2448    0.0000 C   0  0
   12.5320    5.8299    0.0000 C   0  0
   11.8085    6.2448    0.0000 C   0  0
   11.0851    5.8299    0.0000 C   0  0
   10.3616    6.2448    0.0000 C   0  0
    9.6382    5.8299    0.0000 C   0  0
    8.9147    6.2448    0.0000 C   0  0
    8.1913    5.8299    0.0000 C   0  0
    7.4678    6.2448    0.0000 C   0  0
    6.7443    5.8299    0.0000 C   0  0
    6.0209    6.2448    0.0000 C   0  0
    5.2974    5.8299    0.0000 C   0  0
   17.2988    7.3760    0.0000 C   0  0
   16.5753    6.9626    0.0000 C   0  0
   15.8519    7.3760    0.0000 C   0  0
   15.1284    6.9626    0.0000 C   0  0
   14.4050    7.3760    0.0000 C   0  0
   13.6815    6.9626    0.0000 C   0  0
   12.9580    7.3760    0.0000 C   0  0
   12.2346    6.9626    0.0000 C   0  0
   11.5111    7.3760    0.0000 C   0  0
   10.7877    6.9626    0.0000 C   0  0
   10.0642    7.3760    0.0000 C   0  0
    9.3408    6.9626    0.0000 C   0  0
    8.6173    7.3760    0.0000 C   0  0
    7.8938    6.9626    0.0000 C   0  0
    7.1704    7.3760    0.0000 C   0  0
    6.4469    6.9626    0.0000 C   0  0
    5.7235    7.3760    0.0000 C   0  0
    5.0000    6.9626    0.0000 C   0  0
   21.4748   10.0346    0.0000 C   0  0
   20.7513    9.6202    0.0000 C   0  0
   20.0278   10.0346    0.0000 C   0  0
   19.3044    9.6202    0.0000 C   0  0
   18.5809   10.0346    0.0000 C   0  0
   17.8575   10.0346    0.0000 C   0  0
   17.1340    9.6202    0.0000 C   0  0
   16.4105   10.0346    0.0000 C   0  0
   15.6871   10.0346    0.0000 C   0  0
   14.9636    9.6202    0.0000 C   0  0
   14.2402   10.0346    0.0000 C   0  0
   13.5167   10.0346    0.0000 C   0  0
   12.7933    9.6202    0.0000 C   0  0
   12.0698   10.0346    0.0000 C   0  0
   11.3463   10.0346    0.0000 C   0  0
   10.6229    9.6202    0.0000 C   0  0
    9.8994   10.0346    0.0000 C   0  0
    9.1760   10.0346    0.0000 C   0  0
    8.4525    9.6202    0.0000 C   0  0
    7.7290   10.0346    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012239

> <Synonyms>
LMGL03012239

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012239

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24919

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8041    7.4035    0.0000 C   0  0
   21.0778    6.9853    0.0000 C   0  0  1  0  0  0
   20.3517    7.4035    0.0000 C   0  0
   19.6253    6.9853    0.0000 O   0  0
   18.8993    7.4035    0.0000 C   0  0
   18.8993    8.2428    0.0000 O   0  0
   20.6581    6.2592    0.0000 O   0  0
   19.9319    5.8395    0.0000 C   0  0
   19.9319    5.0000    0.0000 O   0  0
   19.2059    6.2592    0.0000 C   0  0
   18.1731    6.9853    0.0000 C   0  0
   21.8041    8.2421    0.0000 O   0  0
   22.3970    8.8351    0.0000 C   0  0
   22.3970    9.6737    0.0000 C   0  0
   23.1233    8.4157    0.0000 O   0  0
   18.4741    5.8395    0.0000 C   0  0
   17.7423    6.2592    0.0000 C   0  0
   17.0104    5.8395    0.0000 C   0  0
   16.2786    5.8395    0.0000 C   0  0
   15.5467    6.2592    0.0000 C   0  0
   14.8149    5.8395    0.0000 C   0  0
   14.0830    5.8395    0.0000 C   0  0
   13.3512    6.2592    0.0000 C   0  0
   12.6193    5.8395    0.0000 C   0  0
   11.8875    5.8395    0.0000 C   0  0
   11.1556    6.2592    0.0000 C   0  0
   10.4238    5.8395    0.0000 C   0  0
    9.6919    5.8395    0.0000 C   0  0
    8.9601    6.2592    0.0000 C   0  0
    8.2283    5.8395    0.0000 C   0  0
    7.4964    5.8395    0.0000 C   0  0
    6.7646    6.2592    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4414    7.4035    0.0000 C   0  0
   16.7095    6.9853    0.0000 C   0  0
   15.9777    7.4035    0.0000 C   0  0
   15.2459    6.9853    0.0000 C   0  0
   14.5140    7.4035    0.0000 C   0  0
   13.7822    6.9853    0.0000 C   0  0
   13.0503    7.4035    0.0000 C   0  0
   12.3185    6.9853    0.0000 C   0  0
   11.5866    7.4035    0.0000 C   0  0
   10.8548    7.4035    0.0000 C   0  0
   10.1229    6.9853    0.0000 C   0  0
    9.3911    7.4035    0.0000 C   0  0
    8.6592    6.9853    0.0000 C   0  0
    7.9274    7.4035    0.0000 C   0  0
    7.1955    6.9853    0.0000 C   0  0
    6.4637    7.4035    0.0000 C   0  0
    5.7318    6.9853    0.0000 C   0  0
    5.0000    7.4035    0.0000 C   0  0
   21.6658   10.0929    0.0000 C   0  0
   20.9339    9.6738    0.0000 C   0  0
   20.2021   10.0929    0.0000 C   0  0
   19.4702    9.6738    0.0000 C   0  0
   18.7384   10.0929    0.0000 C   0  0
   18.0065   10.0929    0.0000 C   0  0
   17.2747    9.6738    0.0000 C   0  0
   16.5428   10.0929    0.0000 C   0  0
   15.8110   10.0929    0.0000 C   0  0
   15.0792    9.6738    0.0000 C   0  0
   14.3473   10.0929    0.0000 C   0  0
   13.6155   10.0929    0.0000 C   0  0
   12.8836    9.6738    0.0000 C   0  0
   12.1518   10.0929    0.0000 C   0  0
   11.4199   10.0929    0.0000 C   0  0
   10.6881    9.6738    0.0000 C   0  0
    9.9562   10.0929    0.0000 C   0  0
    9.2244   10.0929    0.0000 C   0  0
    8.4925    9.6738    0.0000 C   0  0
    7.7607   10.0929    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012240

> <Synonyms>
LMGL03012240

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012240

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24920

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8039    7.4035    0.0000 C   0  0
   21.0775    6.9853    0.0000 C   0  0  1  0  0  0
   20.3515    7.4035    0.0000 C   0  0
   19.6252    6.9853    0.0000 O   0  0
   18.8991    7.4035    0.0000 C   0  0
   18.8991    8.2428    0.0000 O   0  0
   20.6579    6.2592    0.0000 O   0  0
   19.9317    5.8395    0.0000 C   0  0
   19.9317    5.0000    0.0000 O   0  0
   19.2057    6.2592    0.0000 C   0  0
   18.1730    6.9853    0.0000 C   0  0
   21.8039    8.2420    0.0000 O   0  0
   22.3968    8.8350    0.0000 C   0  0
   22.3968    9.6736    0.0000 C   0  0
   23.1230    8.4156    0.0000 O   0  0
   18.4739    5.8395    0.0000 C   0  0
   17.7421    6.2592    0.0000 C   0  0
   17.0103    5.8395    0.0000 C   0  0
   16.2784    5.8395    0.0000 C   0  0
   15.5466    6.2592    0.0000 C   0  0
   14.8147    5.8395    0.0000 C   0  0
   14.0829    5.8395    0.0000 C   0  0
   13.3511    6.2592    0.0000 C   0  0
   12.6192    5.8395    0.0000 C   0  0
   11.8874    5.8395    0.0000 C   0  0
   11.1556    6.2592    0.0000 C   0  0
   10.4237    5.8395    0.0000 C   0  0
    9.6919    5.8395    0.0000 C   0  0
    8.9601    6.2592    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4964    6.2592    0.0000 C   0  0
    6.7645    5.8395    0.0000 C   0  0
    6.0327    6.2592    0.0000 C   0  0
   17.4412    7.4035    0.0000 C   0  0
   16.7094    6.9853    0.0000 C   0  0
   15.9776    7.4035    0.0000 C   0  0
   15.2457    6.9853    0.0000 C   0  0
   14.5139    7.4035    0.0000 C   0  0
   13.7820    6.9853    0.0000 C   0  0
   13.0502    7.4035    0.0000 C   0  0
   12.3184    6.9853    0.0000 C   0  0
   11.5865    7.4035    0.0000 C   0  0
   10.8547    7.4035    0.0000 C   0  0
   10.1229    6.9853    0.0000 C   0  0
    9.3910    7.4035    0.0000 C   0  0
    8.6592    7.4035    0.0000 C   0  0
    7.9273    6.9853    0.0000 C   0  0
    7.1955    7.4035    0.0000 C   0  0
    6.4637    6.9853    0.0000 C   0  0
    5.7318    7.4035    0.0000 C   0  0
    5.0000    6.9853    0.0000 C   0  0
   21.6656   10.0929    0.0000 C   0  0
   20.9337    9.6737    0.0000 C   0  0
   20.2019   10.0929    0.0000 C   0  0
   19.4700    9.6737    0.0000 C   0  0
   18.7382   10.0929    0.0000 C   0  0
   18.0064   10.0929    0.0000 C   0  0
   17.2745    9.6737    0.0000 C   0  0
   16.5427   10.0929    0.0000 C   0  0
   15.8109   10.0929    0.0000 C   0  0
   15.0790    9.6737    0.0000 C   0  0
   14.3472   10.0929    0.0000 C   0  0
   13.6153   10.0929    0.0000 C   0  0
   12.8835    9.6737    0.0000 C   0  0
   12.1517   10.0929    0.0000 C   0  0
   11.4198   10.0929    0.0000 C   0  0
   10.6880    9.6737    0.0000 C   0  0
    9.9562   10.0929    0.0000 C   0  0
    9.2243   10.0929    0.0000 C   0  0
    8.4925    9.6737    0.0000 C   0  0
    7.7607   10.0929    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012241

> <Synonyms>
LMGL03012241

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012241

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24921

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8037    7.4034    0.0000 C   0  0
   21.0773    6.9853    0.0000 C   0  0  1  0  0  0
   20.3513    7.4034    0.0000 C   0  0
   19.6250    6.9853    0.0000 O   0  0
   18.8989    7.4034    0.0000 C   0  0
   18.8989    8.2427    0.0000 O   0  0
   20.6577    6.2592    0.0000 O   0  0
   19.9315    5.8395    0.0000 C   0  0
   19.9315    5.0000    0.0000 O   0  0
   19.2055    6.2592    0.0000 C   0  0
   18.1728    6.9853    0.0000 C   0  0
   21.8037    8.2420    0.0000 O   0  0
   22.3966    8.8350    0.0000 C   0  0
   22.3966    9.6735    0.0000 C   0  0
   23.1228    8.4156    0.0000 O   0  0
   18.4738    5.8395    0.0000 C   0  0
   17.7419    6.2592    0.0000 C   0  0
   17.0101    5.8395    0.0000 C   0  0
   16.2783    6.2592    0.0000 C   0  0
   15.5464    5.8395    0.0000 C   0  0
   14.8146    6.2592    0.0000 C   0  0
   14.0828    6.2592    0.0000 C   0  0
   13.3510    5.8395    0.0000 C   0  0
   12.6191    6.2592    0.0000 C   0  0
   11.8873    6.2592    0.0000 C   0  0
   11.1555    5.8395    0.0000 C   0  0
   10.4237    6.2592    0.0000 C   0  0
    9.6918    6.2592    0.0000 C   0  0
    8.9600    5.8395    0.0000 C   0  0
    8.2282    6.2592    0.0000 C   0  0
    7.4963    5.8395    0.0000 C   0  0
    6.7645    6.2592    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4411    7.4034    0.0000 C   0  0
   16.7092    6.9853    0.0000 C   0  0
   15.9774    7.4034    0.0000 C   0  0
   15.2456    6.9853    0.0000 C   0  0
   14.5138    7.4034    0.0000 C   0  0
   13.7819    6.9853    0.0000 C   0  0
   13.0501    6.9853    0.0000 C   0  0
   12.3183    7.4034    0.0000 C   0  0
   11.5864    6.9853    0.0000 C   0  0
   10.8546    6.9853    0.0000 C   0  0
   10.1228    7.4034    0.0000 C   0  0
    9.3910    6.9853    0.0000 C   0  0
    8.6591    6.9853    0.0000 C   0  0
    7.9273    7.4034    0.0000 C   0  0
    7.1955    6.9853    0.0000 C   0  0
    6.4637    7.4034    0.0000 C   0  0
    5.7318    6.9853    0.0000 C   0  0
    5.0000    7.4034    0.0000 C   0  0
   21.6653   10.0928    0.0000 C   0  0
   20.9335    9.6736    0.0000 C   0  0
   20.2017   10.0928    0.0000 C   0  0
   19.4699    9.6736    0.0000 C   0  0
   18.7380   10.0928    0.0000 C   0  0
   18.0062   10.0928    0.0000 C   0  0
   17.2744    9.6736    0.0000 C   0  0
   16.5425   10.0928    0.0000 C   0  0
   15.8107   10.0928    0.0000 C   0  0
   15.0789    9.6736    0.0000 C   0  0
   14.3471   10.0928    0.0000 C   0  0
   13.6152   10.0928    0.0000 C   0  0
   12.8834    9.6736    0.0000 C   0  0
   12.1516   10.0928    0.0000 C   0  0
   11.4198   10.0928    0.0000 C   0  0
   10.6879    9.6736    0.0000 C   0  0
    9.9561   10.0928    0.0000 C   0  0
    9.2243   10.0928    0.0000 C   0  0
    8.4924    9.6736    0.0000 C   0  0
    7.7606   10.0928    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012242

> <Synonyms>
LMGL03012242

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012242

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24922

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2736    7.4089    0.0000 C   0  0
   21.5456    6.9898    0.0000 C   0  0  1  0  0  0
   20.8179    7.4089    0.0000 C   0  0
   20.0899    6.9898    0.0000 O   0  0
   19.3623    7.4089    0.0000 C   0  0
   19.3623    8.2500    0.0000 O   0  0
   21.1250    6.2620    0.0000 O   0  0
   20.3972    5.8414    0.0000 C   0  0
   20.3972    5.0000    0.0000 O   0  0
   19.6695    6.2620    0.0000 C   0  0
   18.6345    6.9898    0.0000 C   0  0
   22.2736    8.2493    0.0000 O   0  0
   22.8678    8.8436    0.0000 C   0  0
   22.8678    9.6841    0.0000 C   0  0
   23.5957    8.4233    0.0000 O   0  0
   18.9361    5.8414    0.0000 C   0  0
   18.2027    6.2620    0.0000 C   0  0
   17.4692    6.2620    0.0000 C   0  0
   16.7357    5.8414    0.0000 C   0  0
   16.0022    6.2620    0.0000 C   0  0
   15.2687    6.2620    0.0000 C   0  0
   14.5353    5.8414    0.0000 C   0  0
   13.8018    6.2620    0.0000 C   0  0
   13.0683    6.2620    0.0000 C   0  0
   12.3348    5.8414    0.0000 C   0  0
   11.6013    6.2620    0.0000 C   0  0
   10.8678    6.2620    0.0000 C   0  0
   10.1344    5.8414    0.0000 C   0  0
    9.4009    6.2620    0.0000 C   0  0
    8.6674    6.2620    0.0000 C   0  0
    7.9339    5.8414    0.0000 C   0  0
    7.2004    6.2620    0.0000 C   0  0
    6.4670    6.2620    0.0000 C   0  0
    5.7335    5.8414    0.0000 C   0  0
    5.0000    6.2620    0.0000 C   0  0
   17.9011    7.4089    0.0000 C   0  0
   17.1676    6.9898    0.0000 C   0  0
   16.4342    7.4089    0.0000 C   0  0
   15.7007    6.9898    0.0000 C   0  0
   14.9672    7.4089    0.0000 C   0  0
   14.2337    6.9898    0.0000 C   0  0
   13.5002    7.4089    0.0000 C   0  0
   12.7667    6.9898    0.0000 C   0  0
   12.0333    7.4089    0.0000 C   0  0
   11.2998    6.9898    0.0000 C   0  0
   10.5663    7.4089    0.0000 C   0  0
    9.8328    6.9898    0.0000 C   0  0
    9.0993    7.4089    0.0000 C   0  0
    8.3659    6.9898    0.0000 C   0  0
    7.6324    7.4089    0.0000 C   0  0
   22.1349   10.1043    0.0000 C   0  0
   21.4014    9.6842    0.0000 C   0  0
   20.6680    9.6842    0.0000 C   0  0
   19.9345   10.1043    0.0000 C   0  0
   19.2010    9.6842    0.0000 C   0  0
   18.4675    9.6842    0.0000 C   0  0
   17.7340   10.1043    0.0000 C   0  0
   17.0006    9.6842    0.0000 C   0  0
   16.2671    9.6842    0.0000 C   0  0
   15.5336   10.1043    0.0000 C   0  0
   14.8001    9.6842    0.0000 C   0  0
   14.0666    9.6842    0.0000 C   0  0
   13.3332   10.1043    0.0000 C   0  0
   12.5997    9.6842    0.0000 C   0  0
   11.8662    9.6842    0.0000 C   0  0
   11.1327   10.1043    0.0000 C   0  0
   10.3992    9.6842    0.0000 C   0  0
    9.6658    9.6842    0.0000 C   0  0
    8.9323   10.1043    0.0000 C   0  0
    8.1988    9.6842    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012243

> <Synonyms>
LMGL03012243

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012243

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24923

> <Molecular_Formula>
C64H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2734    7.4088    0.0000 C   0  0
   21.5454    6.9897    0.0000 C   0  0  1  0  0  0
   20.8177    7.4088    0.0000 C   0  0
   20.0897    6.9897    0.0000 O   0  0
   19.3621    7.4088    0.0000 C   0  0
   19.3621    8.2500    0.0000 O   0  0
   21.1248    6.2620    0.0000 O   0  0
   20.3970    5.8414    0.0000 C   0  0
   20.3970    5.0000    0.0000 O   0  0
   19.6693    6.2620    0.0000 C   0  0
   18.6343    6.9897    0.0000 C   0  0
   22.2734    8.2493    0.0000 O   0  0
   22.8676    8.8436    0.0000 C   0  0
   22.8676    9.6840    0.0000 C   0  0
   23.5954    8.4233    0.0000 O   0  0
   18.9360    5.8414    0.0000 C   0  0
   18.2025    6.2620    0.0000 C   0  0
   17.4690    5.8414    0.0000 C   0  0
   16.7355    6.2620    0.0000 C   0  0
   16.0021    5.8414    0.0000 C   0  0
   15.2686    5.8414    0.0000 C   0  0
   14.5351    6.2620    0.0000 C   0  0
   13.8017    5.8414    0.0000 C   0  0
   13.0682    5.8414    0.0000 C   0  0
   12.3347    6.2620    0.0000 C   0  0
   11.6012    5.8414    0.0000 C   0  0
   10.8678    5.8414    0.0000 C   0  0
   10.1343    6.2620    0.0000 C   0  0
    9.4008    5.8414    0.0000 C   0  0
    8.6674    5.8414    0.0000 C   0  0
    7.9339    6.2620    0.0000 C   0  0
    7.2004    5.8414    0.0000 C   0  0
    6.4669    5.8414    0.0000 C   0  0
    5.7335    6.2620    0.0000 C   0  0
    5.0000    5.8414    0.0000 C   0  0
   17.9009    7.4088    0.0000 C   0  0
   17.1675    6.9897    0.0000 C   0  0
   16.4340    7.4088    0.0000 C   0  0
   15.7005    6.9897    0.0000 C   0  0
   14.9671    7.4088    0.0000 C   0  0
   14.2336    6.9897    0.0000 C   0  0
   13.5001    7.4088    0.0000 C   0  0
   12.7666    7.4088    0.0000 C   0  0
   12.0332    6.9897    0.0000 C   0  0
   11.2997    7.4088    0.0000 C   0  0
   10.5662    6.9897    0.0000 C   0  0
    9.8328    7.4088    0.0000 C   0  0
    9.0993    6.9897    0.0000 C   0  0
    8.3658    7.4088    0.0000 C   0  0
    7.6323    6.9897    0.0000 C   0  0
   22.1347   10.1042    0.0000 C   0  0
   21.4012    9.6841    0.0000 C   0  0
   20.6678    9.6841    0.0000 C   0  0
   19.9343   10.1042    0.0000 C   0  0
   19.2008    9.6841    0.0000 C   0  0
   18.4673    9.6841    0.0000 C   0  0
   17.7339   10.1042    0.0000 C   0  0
   17.0004    9.6841    0.0000 C   0  0
   16.2669    9.6841    0.0000 C   0  0
   15.5335   10.1042    0.0000 C   0  0
   14.8000    9.6841    0.0000 C   0  0
   14.0665    9.6841    0.0000 C   0  0
   13.3330   10.1042    0.0000 C   0  0
   12.5996    9.6841    0.0000 C   0  0
   11.8661    9.6841    0.0000 C   0  0
   11.1326   10.1042    0.0000 C   0  0
   10.3992    9.6841    0.0000 C   0  0
    9.6657    9.6841    0.0000 C   0  0
    8.9322   10.1042    0.0000 C   0  0
    8.1988    9.6841    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012244

> <Synonyms>
LMGL03012244

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012244

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24924

> <Molecular_Formula>
C64H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.2731    7.4088    0.0000 C   0  0
   21.5452    6.9897    0.0000 C   0  0  1  0  0  0
   20.8175    7.4088    0.0000 C   0  0
   20.0895    6.9897    0.0000 O   0  0
   19.3619    7.4088    0.0000 C   0  0
   19.3619    8.2499    0.0000 O   0  0
   21.1245    6.2620    0.0000 O   0  0
   20.3968    5.8413    0.0000 C   0  0
   20.3968    5.0000    0.0000 O   0  0
   19.6691    6.2620    0.0000 C   0  0
   18.6341    6.9897    0.0000 C   0  0
   22.2731    8.2492    0.0000 O   0  0
   22.8673    8.8435    0.0000 C   0  0
   22.8673    9.6840    0.0000 C   0  0
   23.5952    8.4232    0.0000 O   0  0
   18.9358    5.8413    0.0000 C   0  0
   18.2023    6.2620    0.0000 C   0  0
   17.4688    5.8413    0.0000 C   0  0
   16.7354    6.2620    0.0000 C   0  0
   16.0019    5.8413    0.0000 C   0  0
   15.2685    5.8413    0.0000 C   0  0
   14.5350    6.2620    0.0000 C   0  0
   13.8015    5.8413    0.0000 C   0  0
   13.0681    5.8413    0.0000 C   0  0
   12.3346    6.2620    0.0000 C   0  0
   11.6012    5.8413    0.0000 C   0  0
   10.8677    5.8413    0.0000 C   0  0
   10.1342    6.2620    0.0000 C   0  0
    9.4008    5.8413    0.0000 C   0  0
    8.6673    5.8413    0.0000 C   0  0
    7.9338    6.2620    0.0000 C   0  0
    7.2004    5.8413    0.0000 C   0  0
    6.4669    6.2620    0.0000 C   0  0
    5.7335    5.8413    0.0000 C   0  0
    5.0000    6.2620    0.0000 C   0  0
   17.9008    7.4088    0.0000 C   0  0
   17.1673    6.9897    0.0000 C   0  0
   16.4339    7.4088    0.0000 C   0  0
   15.7004    6.9897    0.0000 C   0  0
   14.9669    7.4088    0.0000 C   0  0
   14.2335    6.9897    0.0000 C   0  0
   13.5000    7.4088    0.0000 C   0  0
   12.7665    7.4088    0.0000 C   0  0
   12.0331    6.9897    0.0000 C   0  0
   11.2996    7.4088    0.0000 C   0  0
   10.5662    7.4088    0.0000 C   0  0
    9.8327    6.9897    0.0000 C   0  0
    9.0992    7.4088    0.0000 C   0  0
    8.3658    6.9897    0.0000 C   0  0
    7.6323    7.4088    0.0000 C   0  0
   22.1345   10.1042    0.0000 C   0  0
   21.4010    9.6841    0.0000 C   0  0
   20.6676    9.6841    0.0000 C   0  0
   19.9341   10.1042    0.0000 C   0  0
   19.2006    9.6841    0.0000 C   0  0
   18.4672    9.6841    0.0000 C   0  0
   17.7337   10.1042    0.0000 C   0  0
   17.0002    9.6841    0.0000 C   0  0
   16.2668    9.6841    0.0000 C   0  0
   15.5333   10.1042    0.0000 C   0  0
   14.7999    9.6841    0.0000 C   0  0
   14.0664    9.6841    0.0000 C   0  0
   13.3329   10.1042    0.0000 C   0  0
   12.5995    9.6841    0.0000 C   0  0
   11.8660    9.6841    0.0000 C   0  0
   11.1326   10.1042    0.0000 C   0  0
   10.3991    9.6841    0.0000 C   0  0
    9.6656    9.6841    0.0000 C   0  0
    8.9322   10.1042    0.0000 C   0  0
    8.1987    9.6841    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012245

> <Synonyms>
LMGL03012245

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012245

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24925

> <Molecular_Formula>
C64H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1367    7.3898    0.0000 C   0  0
   21.4145    6.9740    0.0000 C   0  0  1  0  0  0
   20.6926    7.3898    0.0000 C   0  0
   19.9703    6.9740    0.0000 O   0  0
   19.2484    7.3898    0.0000 C   0  0
   19.2484    8.2243    0.0000 O   0  0
   20.9972    6.2520    0.0000 O   0  0
   20.2752    5.8347    0.0000 C   0  0
   20.2752    5.0000    0.0000 O   0  0
   19.5532    6.2520    0.0000 C   0  0
   18.5264    6.9740    0.0000 C   0  0
   22.1367    8.2236    0.0000 O   0  0
   22.7262    8.8132    0.0000 C   0  0
   22.7262    9.6470    0.0000 C   0  0
   23.4483    8.3962    0.0000 O   0  0
   18.8257    5.8347    0.0000 C   0  0
   18.0980    6.2520    0.0000 C   0  0
   17.3703    5.8347    0.0000 C   0  0
   16.6427    6.2520    0.0000 C   0  0
   15.9150    5.8347    0.0000 C   0  0
   15.1873    6.2520    0.0000 C   0  0
   14.4597    5.8347    0.0000 C   0  0
   13.7320    6.2520    0.0000 C   0  0
   13.0043    5.8347    0.0000 C   0  0
   12.2767    6.2520    0.0000 C   0  0
   11.5490    5.8347    0.0000 C   0  0
   10.8213    5.8347    0.0000 C   0  0
   10.0937    6.2520    0.0000 C   0  0
    9.3660    5.8347    0.0000 C   0  0
    8.6383    5.8347    0.0000 C   0  0
    7.9107    6.2520    0.0000 C   0  0
    7.1830    5.8347    0.0000 C   0  0
    6.4553    6.2520    0.0000 C   0  0
    5.7277    5.8347    0.0000 C   0  0
    5.0000    6.2520    0.0000 C   0  0
   17.7989    7.3898    0.0000 C   0  0
   17.0712    6.9740    0.0000 C   0  0
   16.3435    7.3898    0.0000 C   0  0
   15.6159    6.9740    0.0000 C   0  0
   14.8882    7.3898    0.0000 C   0  0
   14.1605    6.9740    0.0000 C   0  0
   13.4329    7.3898    0.0000 C   0  0
   12.7052    6.9740    0.0000 C   0  0
   11.9775    7.3898    0.0000 C   0  0
   11.2499    6.9740    0.0000 C   0  0
   10.5222    7.3898    0.0000 C   0  0
    9.7945    6.9740    0.0000 C   0  0
    9.0669    7.3898    0.0000 C   0  0
    8.3392    6.9740    0.0000 C   0  0
    7.6115    7.3898    0.0000 C   0  0
    6.8839    6.9740    0.0000 C   0  0
   21.9991   10.0639    0.0000 C   0  0
   21.2715    9.6471    0.0000 C   0  0
   20.5438    9.6471    0.0000 C   0  0
   19.8161   10.0639    0.0000 C   0  0
   19.0884    9.6471    0.0000 C   0  0
   18.3608    9.6471    0.0000 C   0  0
   17.6331   10.0639    0.0000 C   0  0
   16.9054    9.6471    0.0000 C   0  0
   16.1778    9.6471    0.0000 C   0  0
   15.4501   10.0639    0.0000 C   0  0
   14.7224    9.6471    0.0000 C   0  0
   13.9948    9.6471    0.0000 C   0  0
   13.2671   10.0639    0.0000 C   0  0
   12.5394    9.6471    0.0000 C   0  0
   11.8118    9.6471    0.0000 C   0  0
   11.0841   10.0639    0.0000 C   0  0
   10.3564    9.6471    0.0000 C   0  0
    9.6288    9.6471    0.0000 C   0  0
    8.9011   10.0639    0.0000 C   0  0
    8.1734    9.6471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012246

> <Synonyms>
LMGL03012246

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012246

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24926

> <Molecular_Formula>
C65H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2017    7.3989    0.0000 C   0  0
   21.4768    6.9815    0.0000 C   0  0  1  0  0  0
   20.7521    7.3989    0.0000 C   0  0
   20.0272    6.9815    0.0000 O   0  0
   19.3025    7.3989    0.0000 C   0  0
   19.3025    8.2365    0.0000 O   0  0
   21.0579    6.2567    0.0000 O   0  0
   20.3332    5.8379    0.0000 C   0  0
   20.3332    5.0000    0.0000 O   0  0
   19.6085    6.2567    0.0000 C   0  0
   18.5778    6.9815    0.0000 C   0  0
   22.2017    8.2358    0.0000 O   0  0
   22.7935    8.8277    0.0000 C   0  0
   22.7935    9.6646    0.0000 C   0  0
   23.5183    8.4091    0.0000 O   0  0
   18.8782    5.8379    0.0000 C   0  0
   18.1477    6.2567    0.0000 C   0  0
   17.4173    5.8379    0.0000 C   0  0
   16.6869    6.2567    0.0000 C   0  0
   15.9565    5.8379    0.0000 C   0  0
   15.2260    6.2567    0.0000 C   0  0
   14.4956    5.8379    0.0000 C   0  0
   13.7652    6.2567    0.0000 C   0  0
   13.0347    6.2567    0.0000 C   0  0
   12.3043    5.8379    0.0000 C   0  0
   11.5739    6.2567    0.0000 C   0  0
   10.8434    6.2567    0.0000 C   0  0
   10.1130    5.8379    0.0000 C   0  0
    9.3826    6.2567    0.0000 C   0  0
    8.6522    6.2567    0.0000 C   0  0
    7.9217    5.8379    0.0000 C   0  0
    7.1913    6.2567    0.0000 C   0  0
    6.4609    5.8379    0.0000 C   0  0
    5.7304    6.2567    0.0000 C   0  0
    5.0000    5.8379    0.0000 C   0  0
   17.8475    7.3989    0.0000 C   0  0
   17.1170    6.9815    0.0000 C   0  0
   16.3866    7.3989    0.0000 C   0  0
   15.6562    6.9815    0.0000 C   0  0
   14.9257    7.3989    0.0000 C   0  0
   14.1953    6.9815    0.0000 C   0  0
   13.4649    7.3989    0.0000 C   0  0
   12.7344    7.3989    0.0000 C   0  0
   12.0040    6.9815    0.0000 C   0  0
   11.2736    7.3989    0.0000 C   0  0
   10.5432    6.9815    0.0000 C   0  0
    9.8127    7.3989    0.0000 C   0  0
    9.0823    6.9815    0.0000 C   0  0
    8.3519    7.3989    0.0000 C   0  0
    7.6214    6.9815    0.0000 C   0  0
    6.8910    7.3989    0.0000 C   0  0
   22.0637   10.0831    0.0000 C   0  0
   21.3332    9.6647    0.0000 C   0  0
   20.6028    9.6647    0.0000 C   0  0
   19.8724   10.0831    0.0000 C   0  0
   19.1419    9.6647    0.0000 C   0  0
   18.4115    9.6647    0.0000 C   0  0
   17.6811   10.0831    0.0000 C   0  0
   16.9507    9.6647    0.0000 C   0  0
   16.2202    9.6647    0.0000 C   0  0
   15.4898   10.0831    0.0000 C   0  0
   14.7594    9.6647    0.0000 C   0  0
   14.0289    9.6647    0.0000 C   0  0
   13.2985   10.0831    0.0000 C   0  0
   12.5681    9.6647    0.0000 C   0  0
   11.8376    9.6647    0.0000 C   0  0
   11.1072   10.0831    0.0000 C   0  0
   10.3768    9.6647    0.0000 C   0  0
    9.6463    9.6647    0.0000 C   0  0
    8.9159   10.0831    0.0000 C   0  0
    8.1855    9.6647    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012247

> <Synonyms>
LMGL03012247

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012247

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24927

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1688    7.3943    0.0000 C   0  0
   21.4452    6.9777    0.0000 C   0  0  1  0  0  0
   20.7220    7.3943    0.0000 C   0  0
   19.9984    6.9777    0.0000 O   0  0
   19.2752    7.3943    0.0000 C   0  0
   19.2752    8.2303    0.0000 O   0  0
   21.0272    6.2543    0.0000 O   0  0
   20.3038    5.8363    0.0000 C   0  0
   20.3038    5.0000    0.0000 O   0  0
   19.5805    6.2543    0.0000 C   0  0
   18.5518    6.9777    0.0000 C   0  0
   22.1688    8.2296    0.0000 O   0  0
   22.7594    8.8203    0.0000 C   0  0
   22.7594    9.6557    0.0000 C   0  0
   23.4829    8.4026    0.0000 O   0  0
   18.8516    5.8363    0.0000 C   0  0
   18.1226    6.2543    0.0000 C   0  0
   17.3935    5.8363    0.0000 C   0  0
   16.6645    6.2543    0.0000 C   0  0
   15.9355    5.8363    0.0000 C   0  0
   15.2065    6.2543    0.0000 C   0  0
   14.4774    5.8363    0.0000 C   0  0
   13.7484    6.2543    0.0000 C   0  0
   13.0194    5.8363    0.0000 C   0  0
   12.2903    6.2543    0.0000 C   0  0
   11.5613    5.8363    0.0000 C   0  0
   10.8323    5.8363    0.0000 C   0  0
   10.1032    6.2543    0.0000 C   0  0
    9.3742    5.8363    0.0000 C   0  0
    8.6452    6.2543    0.0000 C   0  0
    7.9161    5.8363    0.0000 C   0  0
    7.1871    6.2543    0.0000 C   0  0
    6.4581    5.8363    0.0000 C   0  0
    5.7290    6.2543    0.0000 C   0  0
    5.0000    5.8363    0.0000 C   0  0
   17.8229    7.3943    0.0000 C   0  0
   17.0938    6.9777    0.0000 C   0  0
   16.3648    7.3943    0.0000 C   0  0
   15.6358    6.9777    0.0000 C   0  0
   14.9067    7.3943    0.0000 C   0  0
   14.1777    6.9777    0.0000 C   0  0
   13.4487    7.3943    0.0000 C   0  0
   12.7196    7.3943    0.0000 C   0  0
   11.9906    6.9777    0.0000 C   0  0
   11.2616    7.3943    0.0000 C   0  0
   10.5325    7.3943    0.0000 C   0  0
    9.8035    6.9777    0.0000 C   0  0
    9.0745    7.3943    0.0000 C   0  0
    8.3454    6.9777    0.0000 C   0  0
    7.6164    7.3943    0.0000 C   0  0
    6.8874    6.9777    0.0000 C   0  0
   22.0310   10.0734    0.0000 C   0  0
   21.3020    9.6558    0.0000 C   0  0
   20.5729    9.6558    0.0000 C   0  0
   19.8439   10.0734    0.0000 C   0  0
   19.1149    9.6558    0.0000 C   0  0
   18.3858    9.6558    0.0000 C   0  0
   17.6568   10.0734    0.0000 C   0  0
   16.9278    9.6558    0.0000 C   0  0
   16.1987    9.6558    0.0000 C   0  0
   15.4697   10.0734    0.0000 C   0  0
   14.7407    9.6558    0.0000 C   0  0
   14.0116    9.6558    0.0000 C   0  0
   13.2826   10.0734    0.0000 C   0  0
   12.5536    9.6558    0.0000 C   0  0
   11.8246    9.6558    0.0000 C   0  0
   11.0955   10.0734    0.0000 C   0  0
   10.3665    9.6558    0.0000 C   0  0
    9.6375    9.6558    0.0000 C   0  0
    8.9084   10.0734    0.0000 C   0  0
    8.1794    9.6558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012248

> <Synonyms>
LMGL03012248

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012248

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24928

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1686    7.3942    0.0000 C   0  0
   21.4450    6.9777    0.0000 C   0  0  1  0  0  0
   20.7218    7.3942    0.0000 C   0  0
   19.9982    6.9777    0.0000 O   0  0
   19.2750    7.3942    0.0000 C   0  0
   19.2750    8.2303    0.0000 O   0  0
   21.0270    6.2543    0.0000 O   0  0
   20.3036    5.8363    0.0000 C   0  0
   20.3036    5.0000    0.0000 O   0  0
   19.5804    6.2543    0.0000 C   0  0
   18.5516    6.9777    0.0000 C   0  0
   22.1686    8.2296    0.0000 O   0  0
   22.7592    8.8203    0.0000 C   0  0
   22.7592    9.6556    0.0000 C   0  0
   23.4827    8.4025    0.0000 O   0  0
   18.8514    5.8363    0.0000 C   0  0
   18.1224    6.2543    0.0000 C   0  0
   17.3934    5.8363    0.0000 C   0  0
   16.6644    6.2543    0.0000 C   0  0
   15.9353    5.8363    0.0000 C   0  0
   15.2063    6.2543    0.0000 C   0  0
   14.4773    5.8363    0.0000 C   0  0
   13.7483    6.2543    0.0000 C   0  0
   13.0193    5.8363    0.0000 C   0  0
   12.2902    6.2543    0.0000 C   0  0
   11.5612    5.8363    0.0000 C   0  0
   10.8322    6.2543    0.0000 C   0  0
   10.1032    5.8363    0.0000 C   0  0
    9.3741    6.2543    0.0000 C   0  0
    8.6451    5.8363    0.0000 C   0  0
    7.9161    6.2543    0.0000 C   0  0
    7.1871    5.8363    0.0000 C   0  0
    6.4580    6.2543    0.0000 C   0  0
    5.7290    5.8363    0.0000 C   0  0
    5.0000    6.2543    0.0000 C   0  0
   17.8227    7.3942    0.0000 C   0  0
   17.0937    6.9777    0.0000 C   0  0
   16.3647    7.3942    0.0000 C   0  0
   15.6356    6.9777    0.0000 C   0  0
   14.9066    7.3942    0.0000 C   0  0
   14.1776    6.9777    0.0000 C   0  0
   13.4486    7.3942    0.0000 C   0  0
   12.7195    7.3942    0.0000 C   0  0
   11.9905    6.9777    0.0000 C   0  0
   11.2615    7.3942    0.0000 C   0  0
   10.5325    7.3942    0.0000 C   0  0
    9.8035    6.9777    0.0000 C   0  0
    9.0744    7.3942    0.0000 C   0  0
    8.3454    7.3942    0.0000 C   0  0
    7.6164    6.9777    0.0000 C   0  0
    6.8874    7.3942    0.0000 C   0  0
   22.0308   10.0733    0.0000 C   0  0
   21.3018    9.6557    0.0000 C   0  0
   20.5727    9.6557    0.0000 C   0  0
   19.8437   10.0733    0.0000 C   0  0
   19.1147    9.6557    0.0000 C   0  0
   18.3857    9.6557    0.0000 C   0  0
   17.6566   10.0733    0.0000 C   0  0
   16.9276    9.6557    0.0000 C   0  0
   16.1986    9.6557    0.0000 C   0  0
   15.4696   10.0733    0.0000 C   0  0
   14.7406    9.6557    0.0000 C   0  0
   14.0115    9.6557    0.0000 C   0  0
   13.2825   10.0733    0.0000 C   0  0
   12.5535    9.6557    0.0000 C   0  0
   11.8245    9.6557    0.0000 C   0  0
   11.0954   10.0733    0.0000 C   0  0
   10.3664    9.6557    0.0000 C   0  0
    9.6374    9.6557    0.0000 C   0  0
    8.9084   10.0733    0.0000 C   0  0
    8.1793    9.6557    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012249

> <Synonyms>
LMGL03012249

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012249

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24929

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.3472    7.3808    0.0000 C   0  0
   20.6277    6.9666    0.0000 C   0  0  1  0  0  0
   19.9085    7.3808    0.0000 C   0  0
   19.1890    6.9666    0.0000 O   0  0
   18.4698    7.3808    0.0000 C   0  0
   18.4698    8.2121    0.0000 O   0  0
   20.2120    6.2473    0.0000 O   0  0
   19.4927    5.8315    0.0000 C   0  0
   19.4927    5.0000    0.0000 O   0  0
   18.7735    6.2473    0.0000 C   0  0
   17.7505    6.9666    0.0000 C   0  0
   21.3472    8.2114    0.0000 O   0  0
   21.9345    8.7988    0.0000 C   0  0
   21.9345    9.6295    0.0000 C   0  0
   22.6538    8.3834    0.0000 O   0  0
   18.0487    5.8315    0.0000 C   0  0
   17.3237    6.2473    0.0000 C   0  0
   16.5988    5.8315    0.0000 C   0  0
   15.8739    6.2473    0.0000 C   0  0
   15.1490    5.8315    0.0000 C   0  0
   14.4240    6.2473    0.0000 C   0  0
   13.6991    5.8315    0.0000 C   0  0
   12.9742    6.2473    0.0000 C   0  0
   12.2493    5.8315    0.0000 C   0  0
   11.5243    6.2473    0.0000 C   0  0
   10.7994    5.8315    0.0000 C   0  0
   10.0745    6.2473    0.0000 C   0  0
    9.3496    5.8315    0.0000 C   0  0
    8.6246    6.2473    0.0000 C   0  0
    7.8997    5.8315    0.0000 C   0  0
    7.1748    6.2473    0.0000 C   0  0
    6.4499    5.8315    0.0000 C   0  0
    5.7249    6.2473    0.0000 C   0  0
    5.0000    5.8315    0.0000 C   0  0
   17.0257    7.3808    0.0000 C   0  0
   16.3008    6.9666    0.0000 C   0  0
   15.5759    7.3808    0.0000 C   0  0
   14.8509    6.9666    0.0000 C   0  0
   14.1260    7.3808    0.0000 C   0  0
   13.4011    6.9666    0.0000 C   0  0
   12.6762    7.3808    0.0000 C   0  0
   11.9512    6.9666    0.0000 C   0  0
   11.2263    7.3808    0.0000 C   0  0
   10.5014    6.9666    0.0000 C   0  0
    9.7765    7.3808    0.0000 C   0  0
    9.0515    6.9666    0.0000 C   0  0
    8.3266    7.3808    0.0000 C   0  0
    7.6017    6.9666    0.0000 C   0  0
    6.8767    7.3808    0.0000 C   0  0
    6.1518    6.9666    0.0000 C   0  0
    5.4269    7.3808    0.0000 C   0  0
   21.2101   10.0448    0.0000 C   0  0
   20.4852    9.6296    0.0000 C   0  0
   19.7603    9.6296    0.0000 C   0  0
   19.0354   10.0448    0.0000 C   0  0
   18.3104    9.6296    0.0000 C   0  0
   17.5855    9.6296    0.0000 C   0  0
   16.8606   10.0448    0.0000 C   0  0
   16.1357    9.6296    0.0000 C   0  0
   15.4107    9.6296    0.0000 C   0  0
   14.6858   10.0448    0.0000 C   0  0
   13.9609    9.6296    0.0000 C   0  0
   13.2360    9.6296    0.0000 C   0  0
   12.5110   10.0448    0.0000 C   0  0
   11.7861    9.6296    0.0000 C   0  0
   11.0612    9.6296    0.0000 C   0  0
   10.3363   10.0448    0.0000 C   0  0
    9.6113    9.6296    0.0000 C   0  0
    8.8864    9.6296    0.0000 C   0  0
    8.1615   10.0448    0.0000 C   0  0
    7.4366    9.6296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012250

> <Synonyms>
LMGL03012250

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012250

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24930

> <Molecular_Formula>
C65H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8043    7.4035    0.0000 C   0  0
   21.0779    6.9854    0.0000 C   0  0  1  0  0  0
   20.3518    7.4035    0.0000 C   0  0
   19.6255    6.9854    0.0000 O   0  0
   18.8994    7.4035    0.0000 C   0  0
   18.8994    8.2428    0.0000 O   0  0
   20.6582    6.2592    0.0000 O   0  0
   19.9320    5.8395    0.0000 C   0  0
   19.9320    5.0000    0.0000 O   0  0
   19.2060    6.2592    0.0000 C   0  0
   18.1733    6.9854    0.0000 C   0  0
   21.8043    8.2421    0.0000 O   0  0
   22.3972    8.8351    0.0000 C   0  0
   22.3972    9.6737    0.0000 C   0  0
   23.1234    8.4157    0.0000 O   0  0
   18.4742    5.8395    0.0000 C   0  0
   17.7424    6.2592    0.0000 C   0  0
   17.0105    5.8395    0.0000 C   0  0
   16.2787    5.8395    0.0000 C   0  0
   15.5468    6.2592    0.0000 C   0  0
   14.8150    5.8395    0.0000 C   0  0
   14.0831    5.8395    0.0000 C   0  0
   13.3513    6.2592    0.0000 C   0  0
   12.6194    5.8395    0.0000 C   0  0
   11.8875    5.8395    0.0000 C   0  0
   11.1557    6.2592    0.0000 C   0  0
   10.4238    5.8395    0.0000 C   0  0
    9.6920    5.8395    0.0000 C   0  0
    8.9601    6.2592    0.0000 C   0  0
    8.2283    5.8395    0.0000 C   0  0
    7.4964    5.8395    0.0000 C   0  0
    6.7646    6.2592    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4415    7.4035    0.0000 C   0  0
   16.7096    6.9854    0.0000 C   0  0
   15.9778    7.4035    0.0000 C   0  0
   15.2459    6.9854    0.0000 C   0  0
   14.5141    7.4035    0.0000 C   0  0
   13.7822    6.9854    0.0000 C   0  0
   13.0504    7.4035    0.0000 C   0  0
   12.3185    6.9854    0.0000 C   0  0
   11.5867    7.4035    0.0000 C   0  0
   10.8548    6.9854    0.0000 C   0  0
   10.1230    7.4035    0.0000 C   0  0
    9.3911    6.9854    0.0000 C   0  0
    8.6593    7.4035    0.0000 C   0  0
    7.9274    6.9854    0.0000 C   0  0
    7.1956    7.4035    0.0000 C   0  0
    6.4637    6.9854    0.0000 C   0  0
    5.7319    7.4035    0.0000 C   0  0
    5.0000    6.9854    0.0000 C   0  0
   21.6659   10.0930    0.0000 C   0  0
   20.9341    9.6738    0.0000 C   0  0
   20.2022    9.6738    0.0000 C   0  0
   19.4704   10.0930    0.0000 C   0  0
   18.7385    9.6738    0.0000 C   0  0
   18.0067    9.6738    0.0000 C   0  0
   17.2748   10.0930    0.0000 C   0  0
   16.5429    9.6738    0.0000 C   0  0
   15.8111    9.6738    0.0000 C   0  0
   15.0792   10.0930    0.0000 C   0  0
   14.3474    9.6738    0.0000 C   0  0
   13.6155    9.6738    0.0000 C   0  0
   12.8837   10.0930    0.0000 C   0  0
   12.1518    9.6738    0.0000 C   0  0
   11.4200    9.6738    0.0000 C   0  0
   10.6881   10.0930    0.0000 C   0  0
    9.9563    9.6738    0.0000 C   0  0
    9.2244    9.6738    0.0000 C   0  0
    8.4926   10.0930    0.0000 C   0  0
    7.7607    9.6738    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012251

> <Synonyms>
LMGL03012251

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012251

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24931

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8040    7.4035    0.0000 C   0  0
   21.0777    6.9853    0.0000 C   0  0  1  0  0  0
   20.3516    7.4035    0.0000 C   0  0
   19.6253    6.9853    0.0000 O   0  0
   18.8992    7.4035    0.0000 C   0  0
   18.8992    8.2428    0.0000 O   0  0
   20.6580    6.2592    0.0000 O   0  0
   19.9318    5.8395    0.0000 C   0  0
   19.9318    5.0000    0.0000 O   0  0
   19.2058    6.2592    0.0000 C   0  0
   18.1731    6.9853    0.0000 C   0  0
   21.8040    8.2421    0.0000 O   0  0
   22.3969    8.8351    0.0000 C   0  0
   22.3969    9.6736    0.0000 C   0  0
   23.1232    8.4157    0.0000 O   0  0
   18.4741    5.8395    0.0000 C   0  0
   17.7422    6.2592    0.0000 C   0  0
   17.0104    5.8395    0.0000 C   0  0
   16.2785    5.8395    0.0000 C   0  0
   15.5467    6.2592    0.0000 C   0  0
   14.8148    5.8395    0.0000 C   0  0
   14.0830    5.8395    0.0000 C   0  0
   13.3511    6.2592    0.0000 C   0  0
   12.6193    5.8395    0.0000 C   0  0
   11.8875    5.8395    0.0000 C   0  0
   11.1556    6.2592    0.0000 C   0  0
   10.4238    5.8395    0.0000 C   0  0
    9.6919    5.8395    0.0000 C   0  0
    8.9601    6.2592    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4964    6.2592    0.0000 C   0  0
    6.7646    5.8395    0.0000 C   0  0
    6.0327    6.2592    0.0000 C   0  0
   17.4413    7.4035    0.0000 C   0  0
   16.7095    6.9853    0.0000 C   0  0
   15.9777    7.4035    0.0000 C   0  0
   15.2458    6.9853    0.0000 C   0  0
   14.5140    7.4035    0.0000 C   0  0
   13.7821    6.9853    0.0000 C   0  0
   13.0503    7.4035    0.0000 C   0  0
   12.3184    6.9853    0.0000 C   0  0
   11.5866    7.4035    0.0000 C   0  0
   10.8547    7.4035    0.0000 C   0  0
   10.1229    6.9853    0.0000 C   0  0
    9.3911    7.4035    0.0000 C   0  0
    8.6592    6.9853    0.0000 C   0  0
    7.9274    7.4035    0.0000 C   0  0
    7.1955    6.9853    0.0000 C   0  0
    6.4637    7.4035    0.0000 C   0  0
    5.7318    6.9853    0.0000 C   0  0
    5.0000    7.4035    0.0000 C   0  0
   21.6657   10.0929    0.0000 C   0  0
   20.9339    9.6737    0.0000 C   0  0
   20.2020    9.6737    0.0000 C   0  0
   19.4702   10.0929    0.0000 C   0  0
   18.7383    9.6737    0.0000 C   0  0
   18.0065    9.6737    0.0000 C   0  0
   17.2746   10.0929    0.0000 C   0  0
   16.5428    9.6737    0.0000 C   0  0
   15.8110    9.6737    0.0000 C   0  0
   15.0791   10.0929    0.0000 C   0  0
   14.3473    9.6737    0.0000 C   0  0
   13.6154    9.6737    0.0000 C   0  0
   12.8836   10.0929    0.0000 C   0  0
   12.1517    9.6737    0.0000 C   0  0
   11.4199    9.6737    0.0000 C   0  0
   10.6881   10.0929    0.0000 C   0  0
    9.9562    9.6737    0.0000 C   0  0
    9.2244    9.6737    0.0000 C   0  0
    8.4925   10.0929    0.0000 C   0  0
    7.7607    9.6737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012252

> <Synonyms>
LMGL03012252

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012252

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24932

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8038    7.4035    0.0000 C   0  0
   21.0775    6.9853    0.0000 C   0  0  1  0  0  0
   20.3514    7.4035    0.0000 C   0  0
   19.6251    6.9853    0.0000 O   0  0
   18.8991    7.4035    0.0000 C   0  0
   18.8991    8.2427    0.0000 O   0  0
   20.6578    6.2592    0.0000 O   0  0
   19.9316    5.8395    0.0000 C   0  0
   19.9316    5.0000    0.0000 O   0  0
   19.2056    6.2592    0.0000 C   0  0
   18.1729    6.9853    0.0000 C   0  0
   21.8038    8.2420    0.0000 O   0  0
   22.3967    8.8350    0.0000 C   0  0
   22.3967    9.6736    0.0000 C   0  0
   23.1230    8.4156    0.0000 O   0  0
   18.4739    5.8395    0.0000 C   0  0
   17.7420    6.2592    0.0000 C   0  0
   17.0102    5.8395    0.0000 C   0  0
   16.2784    6.2592    0.0000 C   0  0
   15.5465    5.8395    0.0000 C   0  0
   14.8147    6.2592    0.0000 C   0  0
   14.0829    6.2592    0.0000 C   0  0
   13.3510    5.8395    0.0000 C   0  0
   12.6192    6.2592    0.0000 C   0  0
   11.8874    6.2592    0.0000 C   0  0
   11.1555    5.8395    0.0000 C   0  0
   10.4237    6.2592    0.0000 C   0  0
    9.6919    6.2592    0.0000 C   0  0
    8.9600    5.8395    0.0000 C   0  0
    8.2282    6.2592    0.0000 C   0  0
    7.4964    5.8395    0.0000 C   0  0
    6.7645    6.2592    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4412    7.4035    0.0000 C   0  0
   16.7093    6.9853    0.0000 C   0  0
   15.9775    7.4035    0.0000 C   0  0
   15.2457    6.9853    0.0000 C   0  0
   14.5138    7.4035    0.0000 C   0  0
   13.7820    6.9853    0.0000 C   0  0
   13.0502    7.4035    0.0000 C   0  0
   12.3183    6.9853    0.0000 C   0  0
   11.5865    7.4035    0.0000 C   0  0
   10.8547    7.4035    0.0000 C   0  0
   10.1228    6.9853    0.0000 C   0  0
    9.3910    7.4035    0.0000 C   0  0
    8.6592    7.4035    0.0000 C   0  0
    7.9273    6.9853    0.0000 C   0  0
    7.1955    7.4035    0.0000 C   0  0
    6.4637    6.9853    0.0000 C   0  0
    5.7318    7.4035    0.0000 C   0  0
    5.0000    6.9853    0.0000 C   0  0
   21.6655   10.0929    0.0000 C   0  0
   20.9337    9.6737    0.0000 C   0  0
   20.2018    9.6737    0.0000 C   0  0
   19.4700   10.0929    0.0000 C   0  0
   18.7381    9.6737    0.0000 C   0  0
   18.0063    9.6737    0.0000 C   0  0
   17.2745   10.0929    0.0000 C   0  0
   16.5426    9.6737    0.0000 C   0  0
   15.8108    9.6737    0.0000 C   0  0
   15.0790   10.0929    0.0000 C   0  0
   14.3471    9.6737    0.0000 C   0  0
   13.6153    9.6737    0.0000 C   0  0
   12.8835   10.0929    0.0000 C   0  0
   12.1516    9.6737    0.0000 C   0  0
   11.4198    9.6737    0.0000 C   0  0
   10.6880   10.0929    0.0000 C   0  0
    9.9561    9.6737    0.0000 C   0  0
    9.2243    9.6737    0.0000 C   0  0
    8.4925   10.0929    0.0000 C   0  0
    7.7606    9.6737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012253

> <Synonyms>
LMGL03012253

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012253

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24933

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0343    7.3755    0.0000 C   0  0
   21.3164    6.9622    0.0000 C   0  0  1  0  0  0
   20.5988    7.3755    0.0000 C   0  0
   19.8809    6.9622    0.0000 O   0  0
   19.1633    7.3755    0.0000 C   0  0
   19.1633    8.2050    0.0000 O   0  0
   20.9016    6.2445    0.0000 O   0  0
   20.1839    5.8297    0.0000 C   0  0
   20.1839    5.0000    0.0000 O   0  0
   19.4663    6.2445    0.0000 C   0  0
   18.4456    6.9622    0.0000 C   0  0
   22.0343    8.2043    0.0000 O   0  0
   22.6203    8.7904    0.0000 C   0  0
   22.6203    9.6192    0.0000 C   0  0
   23.3381    8.3759    0.0000 O   0  0
   18.7431    5.8297    0.0000 C   0  0
   18.0198    6.2445    0.0000 C   0  0
   17.2965    5.8297    0.0000 C   0  0
   16.5731    6.2445    0.0000 C   0  0
   15.8498    5.8297    0.0000 C   0  0
   15.1265    6.2445    0.0000 C   0  0
   14.4032    5.8297    0.0000 C   0  0
   13.6798    6.2445    0.0000 C   0  0
   12.9565    5.8297    0.0000 C   0  0
   12.2332    6.2445    0.0000 C   0  0
   11.5099    5.8297    0.0000 C   0  0
   10.7866    6.2445    0.0000 C   0  0
   10.0632    5.8297    0.0000 C   0  0
    9.3399    6.2445    0.0000 C   0  0
    8.6166    5.8297    0.0000 C   0  0
    7.8933    6.2445    0.0000 C   0  0
    7.1700    5.8297    0.0000 C   0  0
    6.4466    6.2445    0.0000 C   0  0
    5.7233    5.8297    0.0000 C   0  0
    5.0000    6.2445    0.0000 C   0  0
   17.7224    7.3755    0.0000 C   0  0
   16.9991    6.9622    0.0000 C   0  0
   16.2758    7.3755    0.0000 C   0  0
   15.5524    7.3755    0.0000 C   0  0
   14.8291    6.9622    0.0000 C   0  0
   14.1058    7.3755    0.0000 C   0  0
   13.3825    7.3755    0.0000 C   0  0
   12.6592    6.9622    0.0000 C   0  0
   11.9358    7.3755    0.0000 C   0  0
   11.2125    7.3755    0.0000 C   0  0
   10.4892    6.9622    0.0000 C   0  0
    9.7659    7.3755    0.0000 C   0  0
    9.0426    7.3755    0.0000 C   0  0
    8.3192    6.9622    0.0000 C   0  0
    7.5959    7.3755    0.0000 C   0  0
    6.8726    7.3755    0.0000 C   0  0
    6.1493    6.9622    0.0000 C   0  0
    5.4260    7.3755    0.0000 C   0  0
   21.8976   10.0336    0.0000 C   0  0
   21.1743    9.6193    0.0000 C   0  0
   20.4509   10.0336    0.0000 C   0  0
   19.7276    9.6193    0.0000 C   0  0
   19.0043   10.0336    0.0000 C   0  0
   18.2810    9.6193    0.0000 C   0  0
   17.5577   10.0336    0.0000 C   0  0
   16.8343    9.6193    0.0000 C   0  0
   16.1110   10.0336    0.0000 C   0  0
   15.3877    9.6193    0.0000 C   0  0
   14.6644   10.0336    0.0000 C   0  0
   13.9410    9.6193    0.0000 C   0  0
   13.2177   10.0336    0.0000 C   0  0
   12.4944    9.6193    0.0000 C   0  0
   11.7711   10.0336    0.0000 C   0  0
   11.0478    9.6193    0.0000 C   0  0
   10.3244   10.0336    0.0000 C   0  0
    9.6011    9.6193    0.0000 C   0  0
    8.8778   10.0336    0.0000 C   0  0
    8.1545    9.6193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012254

> <Synonyms>
LMGL03012254

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012254

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24934

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1754    7.3541    0.0000 C   0  0
   21.4640    6.9445    0.0000 C   0  0  1  0  0  0
   20.7528    7.3541    0.0000 C   0  0
   20.0414    6.9445    0.0000 O   0  0
   19.3303    7.3541    0.0000 C   0  0
   19.3303    8.1761    0.0000 O   0  0
   21.0529    6.2333    0.0000 O   0  0
   20.3417    5.8222    0.0000 C   0  0
   20.3417    5.0000    0.0000 O   0  0
   19.6306    6.2333    0.0000 C   0  0
   18.6191    6.9445    0.0000 C   0  0
   22.1754    8.1754    0.0000 O   0  0
   22.7561    8.7562    0.0000 C   0  0
   22.7561    9.5776    0.0000 C   0  0
   23.4674    8.3455    0.0000 O   0  0
   18.9139    5.8222    0.0000 C   0  0
   18.1971    6.2333    0.0000 C   0  0
   17.4803    5.8222    0.0000 C   0  0
   16.7635    6.2333    0.0000 C   0  0
   16.0467    5.8222    0.0000 C   0  0
   15.3299    6.2333    0.0000 C   0  0
   14.6131    5.8222    0.0000 C   0  0
   13.8963    6.2333    0.0000 C   0  0
   13.1795    5.8222    0.0000 C   0  0
   12.4627    6.2333    0.0000 C   0  0
   11.7459    5.8222    0.0000 C   0  0
   11.0291    6.2333    0.0000 C   0  0
   10.3123    5.8222    0.0000 C   0  0
    9.5955    6.2333    0.0000 C   0  0
    8.8787    5.8222    0.0000 C   0  0
    8.1619    6.2333    0.0000 C   0  0
    7.4451    5.8222    0.0000 C   0  0
    6.7283    6.2333    0.0000 C   0  0
    6.0115    5.8222    0.0000 C   0  0
   17.9024    7.3541    0.0000 C   0  0
   17.1856    6.9445    0.0000 C   0  0
   16.4688    7.3541    0.0000 C   0  0
   15.7520    6.9445    0.0000 C   0  0
   15.0352    7.3541    0.0000 C   0  0
   14.3184    6.9445    0.0000 C   0  0
   13.6016    7.3541    0.0000 C   0  0
   12.8848    6.9445    0.0000 C   0  0
   12.1680    7.3541    0.0000 C   0  0
   11.4512    6.9445    0.0000 C   0  0
   10.7344    7.3541    0.0000 C   0  0
   10.0176    6.9445    0.0000 C   0  0
    9.3008    7.3541    0.0000 C   0  0
    8.5840    6.9445    0.0000 C   0  0
    7.8672    7.3541    0.0000 C   0  0
    7.1504    6.9445    0.0000 C   0  0
    6.4336    7.3541    0.0000 C   0  0
    5.7168    6.9445    0.0000 C   0  0
    5.0000    7.3541    0.0000 C   0  0
   22.0399    9.9882    0.0000 C   0  0
   21.3231    9.5777    0.0000 C   0  0
   20.6063    9.9882    0.0000 C   0  0
   19.8895    9.5777    0.0000 C   0  0
   19.1727    9.9882    0.0000 C   0  0
   18.4559    9.5777    0.0000 C   0  0
   17.7391    9.9882    0.0000 C   0  0
   17.0223    9.5777    0.0000 C   0  0
   16.3055    9.9882    0.0000 C   0  0
   15.5887    9.5777    0.0000 C   0  0
   14.8719    9.9882    0.0000 C   0  0
   14.1551    9.5777    0.0000 C   0  0
   13.4383    9.9882    0.0000 C   0  0
   12.7215    9.5777    0.0000 C   0  0
   12.0047    9.9882    0.0000 C   0  0
   11.2879    9.5777    0.0000 C   0  0
   10.5711    9.9882    0.0000 C   0  0
    9.8543    9.5777    0.0000 C   0  0
    9.1375    9.9882    0.0000 C   0  0
    8.4207    9.5777    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012255

> <Synonyms>
LMGL03012255

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012255

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24935

> <Molecular_Formula>
C67H130O6

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.98674

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0347    7.3756    0.0000 C   0  0
   21.3167    6.9622    0.0000 C   0  0  1  0  0  0
   20.5991    7.3756    0.0000 C   0  0
   19.8812    6.9622    0.0000 O   0  0
   19.1636    7.3756    0.0000 C   0  0
   19.1636    8.2051    0.0000 O   0  0
   20.9019    6.2445    0.0000 O   0  0
   20.1842    5.8297    0.0000 C   0  0
   20.1842    5.0000    0.0000 O   0  0
   19.4666    6.2445    0.0000 C   0  0
   18.4459    6.9622    0.0000 C   0  0
   22.0347    8.2044    0.0000 O   0  0
   22.6207    8.7905    0.0000 C   0  0
   22.6207    9.6193    0.0000 C   0  0
   23.3385    8.3760    0.0000 O   0  0
   18.7434    5.8297    0.0000 C   0  0
   18.0200    6.2445    0.0000 C   0  0
   17.2967    5.8297    0.0000 C   0  0
   16.5734    6.2445    0.0000 C   0  0
   15.8500    5.8297    0.0000 C   0  0
   15.1267    6.2445    0.0000 C   0  0
   14.4034    5.8297    0.0000 C   0  0
   13.6800    6.2445    0.0000 C   0  0
   12.9567    5.8297    0.0000 C   0  0
   12.2334    6.2445    0.0000 C   0  0
   11.5100    5.8297    0.0000 C   0  0
   10.7867    5.8297    0.0000 C   0  0
   10.0634    6.2445    0.0000 C   0  0
    9.3400    5.8297    0.0000 C   0  0
    8.6167    6.2445    0.0000 C   0  0
    7.8933    5.8297    0.0000 C   0  0
    7.1700    6.2445    0.0000 C   0  0
    6.4467    5.8297    0.0000 C   0  0
    5.7233    6.2445    0.0000 C   0  0
    5.0000    5.8297    0.0000 C   0  0
   17.7227    7.3756    0.0000 C   0  0
   16.9993    6.9622    0.0000 C   0  0
   16.2760    7.3756    0.0000 C   0  0
   15.5527    6.9622    0.0000 C   0  0
   14.8293    7.3756    0.0000 C   0  0
   14.1060    6.9622    0.0000 C   0  0
   13.3827    6.9622    0.0000 C   0  0
   12.6593    7.3756    0.0000 C   0  0
   11.9360    6.9622    0.0000 C   0  0
   11.2127    6.9622    0.0000 C   0  0
   10.4893    7.3756    0.0000 C   0  0
    9.7660    6.9622    0.0000 C   0  0
    9.0426    6.9622    0.0000 C   0  0
    8.3193    7.3756    0.0000 C   0  0
    7.5960    6.9622    0.0000 C   0  0
    6.8726    7.3756    0.0000 C   0  0
    6.1493    6.9622    0.0000 C   0  0
    5.4260    7.3756    0.0000 C   0  0
   21.8979   10.0337    0.0000 C   0  0
   21.1746    9.6194    0.0000 C   0  0
   20.4513   10.0337    0.0000 C   0  0
   19.7279    9.6194    0.0000 C   0  0
   19.0046   10.0337    0.0000 C   0  0
   18.2812    9.6194    0.0000 C   0  0
   17.5579   10.0337    0.0000 C   0  0
   16.8346    9.6194    0.0000 C   0  0
   16.1112   10.0337    0.0000 C   0  0
   15.3879    9.6194    0.0000 C   0  0
   14.6646   10.0337    0.0000 C   0  0
   13.9412   10.0337    0.0000 C   0  0
   13.2179    9.6194    0.0000 C   0  0
   12.4946   10.0337    0.0000 C   0  0
   11.7712    9.6194    0.0000 C   0  0
   11.0479   10.0337    0.0000 C   0  0
   10.3246    9.6194    0.0000 C   0  0
    9.6012   10.0337    0.0000 C   0  0
    8.8779    9.6194    0.0000 C   0  0
    8.1545   10.0337    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012256

> <Synonyms>
LMGL03012256

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012256

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24936

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0344    7.3755    0.0000 C   0  0
   21.3165    6.9622    0.0000 C   0  0  1  0  0  0
   20.5989    7.3755    0.0000 C   0  0
   19.8810    6.9622    0.0000 O   0  0
   19.1634    7.3755    0.0000 C   0  0
   19.1634    8.2050    0.0000 O   0  0
   20.9017    6.2445    0.0000 O   0  0
   20.1840    5.8297    0.0000 C   0  0
   20.1840    5.0000    0.0000 O   0  0
   19.4664    6.2445    0.0000 C   0  0
   18.4457    6.9622    0.0000 C   0  0
   22.0344    8.2043    0.0000 O   0  0
   22.6204    8.7904    0.0000 C   0  0
   22.6204    9.6192    0.0000 C   0  0
   23.3382    8.3759    0.0000 O   0  0
   18.7432    5.8297    0.0000 C   0  0
   18.0199    6.2445    0.0000 C   0  0
   17.2966    5.8297    0.0000 C   0  0
   16.5732    6.2445    0.0000 C   0  0
   15.8499    5.8297    0.0000 C   0  0
   15.1266    6.2445    0.0000 C   0  0
   14.4032    5.8297    0.0000 C   0  0
   13.6799    6.2445    0.0000 C   0  0
   12.9566    5.8297    0.0000 C   0  0
   12.2333    6.2445    0.0000 C   0  0
   11.5099    5.8297    0.0000 C   0  0
   10.7866    6.2445    0.0000 C   0  0
   10.0633    5.8297    0.0000 C   0  0
    9.3400    6.2445    0.0000 C   0  0
    8.6166    5.8297    0.0000 C   0  0
    7.8933    6.2445    0.0000 C   0  0
    7.1700    5.8297    0.0000 C   0  0
    6.4467    6.2445    0.0000 C   0  0
    5.7233    5.8297    0.0000 C   0  0
    5.0000    6.2445    0.0000 C   0  0
   17.7225    7.3755    0.0000 C   0  0
   16.9992    6.9622    0.0000 C   0  0
   16.2759    7.3755    0.0000 C   0  0
   15.5525    7.3755    0.0000 C   0  0
   14.8292    6.9622    0.0000 C   0  0
   14.1059    7.3755    0.0000 C   0  0
   13.3826    7.3755    0.0000 C   0  0
   12.6592    6.9622    0.0000 C   0  0
   11.9359    7.3755    0.0000 C   0  0
   11.2126    7.3755    0.0000 C   0  0
   10.4892    6.9622    0.0000 C   0  0
    9.7659    7.3755    0.0000 C   0  0
    9.0426    7.3755    0.0000 C   0  0
    8.3193    6.9622    0.0000 C   0  0
    7.5959    7.3755    0.0000 C   0  0
    6.8726    6.9622    0.0000 C   0  0
    6.1493    7.3755    0.0000 C   0  0
    5.4260    6.9622    0.0000 C   0  0
   21.8977   10.0337    0.0000 C   0  0
   21.1744    9.6193    0.0000 C   0  0
   20.4511   10.0337    0.0000 C   0  0
   19.7277    9.6193    0.0000 C   0  0
   19.0044   10.0337    0.0000 C   0  0
   18.2811    9.6193    0.0000 C   0  0
   17.5578   10.0337    0.0000 C   0  0
   16.8344    9.6193    0.0000 C   0  0
   16.1111   10.0337    0.0000 C   0  0
   15.3878    9.6193    0.0000 C   0  0
   14.6644   10.0337    0.0000 C   0  0
   13.9411   10.0337    0.0000 C   0  0
   13.2178    9.6193    0.0000 C   0  0
   12.4945   10.0337    0.0000 C   0  0
   11.7711    9.6193    0.0000 C   0  0
   11.0478   10.0337    0.0000 C   0  0
   10.3245    9.6193    0.0000 C   0  0
    9.6012   10.0337    0.0000 C   0  0
    8.8778    9.6193    0.0000 C   0  0
    8.1545   10.0337    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012257

> <Synonyms>
LMGL03012257

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012257

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24937

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6417    7.3803    0.0000 C   0  0
   20.9224    6.9661    0.0000 C   0  0  1  0  0  0
   20.2033    7.3803    0.0000 C   0  0
   19.4840    6.9661    0.0000 O   0  0
   18.7650    7.3803    0.0000 C   0  0
   18.7650    8.2115    0.0000 O   0  0
   20.5067    6.2470    0.0000 O   0  0
   19.7876    5.8314    0.0000 C   0  0
   19.7876    5.0000    0.0000 O   0  0
   19.0686    6.2470    0.0000 C   0  0
   18.0458    6.9661    0.0000 C   0  0
   21.6417    8.2107    0.0000 O   0  0
   22.2289    8.7980    0.0000 C   0  0
   22.2289    9.6285    0.0000 C   0  0
   22.9481    8.3827    0.0000 O   0  0
   18.3439    5.8314    0.0000 C   0  0
   17.6191    6.2470    0.0000 C   0  0
   16.8943    5.8314    0.0000 C   0  0
   16.1696    6.2470    0.0000 C   0  0
   15.4448    5.8314    0.0000 C   0  0
   14.7200    6.2470    0.0000 C   0  0
   13.9952    5.8314    0.0000 C   0  0
   13.2705    6.2470    0.0000 C   0  0
   12.5457    5.8314    0.0000 C   0  0
   11.8209    6.2470    0.0000 C   0  0
   11.0962    5.8314    0.0000 C   0  0
   10.3714    6.2470    0.0000 C   0  0
    9.6466    5.8314    0.0000 C   0  0
    8.9218    6.2470    0.0000 C   0  0
    8.1971    5.8314    0.0000 C   0  0
    7.4723    6.2470    0.0000 C   0  0
    6.7475    5.8314    0.0000 C   0  0
    6.0227    6.2470    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3212    7.3803    0.0000 C   0  0
   16.5964    6.9661    0.0000 C   0  0
   15.8716    7.3803    0.0000 C   0  0
   15.1468    7.3803    0.0000 C   0  0
   14.4221    6.9661    0.0000 C   0  0
   13.6973    7.3803    0.0000 C   0  0
   12.9725    7.3803    0.0000 C   0  0
   12.2477    6.9661    0.0000 C   0  0
   11.5230    7.3803    0.0000 C   0  0
   10.7982    7.3803    0.0000 C   0  0
   10.0734    6.9661    0.0000 C   0  0
    9.3486    7.3803    0.0000 C   0  0
    8.6239    7.3803    0.0000 C   0  0
    7.8991    6.9661    0.0000 C   0  0
    7.1743    7.3803    0.0000 C   0  0
    6.4495    7.3803    0.0000 C   0  0
    5.7248    6.9661    0.0000 C   0  0
    5.0000    7.3803    0.0000 C   0  0
   21.5047   10.0437    0.0000 C   0  0
   20.7799    9.6286    0.0000 C   0  0
   20.0552   10.0437    0.0000 C   0  0
   19.3304    9.6286    0.0000 C   0  0
   18.6056   10.0437    0.0000 C   0  0
   17.8808    9.6286    0.0000 C   0  0
   17.1561   10.0437    0.0000 C   0  0
   16.4313    9.6286    0.0000 C   0  0
   15.7065   10.0437    0.0000 C   0  0
   14.9817    9.6286    0.0000 C   0  0
   14.2570   10.0437    0.0000 C   0  0
   13.5322   10.0437    0.0000 C   0  0
   12.8074    9.6286    0.0000 C   0  0
   12.0826   10.0437    0.0000 C   0  0
   11.3579    9.6286    0.0000 C   0  0
   10.6331   10.0437    0.0000 C   0  0
    9.9083    9.6286    0.0000 C   0  0
    9.1836   10.0437    0.0000 C   0  0
    8.4588    9.6286    0.0000 C   0  0
    7.7340   10.0437    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012258

> <Synonyms>
LMGL03012258

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012258

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24938

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0977    7.3843    0.0000 C   0  0
   21.3771    6.9695    0.0000 C   0  0  1  0  0  0
   20.6569    7.3843    0.0000 C   0  0
   19.9363    6.9695    0.0000 O   0  0
   19.2160    7.3843    0.0000 C   0  0
   19.2160    8.2169    0.0000 O   0  0
   20.9608    6.2491    0.0000 O   0  0
   20.2404    5.8328    0.0000 C   0  0
   20.2404    5.0000    0.0000 O   0  0
   19.5201    6.2491    0.0000 C   0  0
   18.4957    6.9695    0.0000 C   0  0
   22.0977    8.2162    0.0000 O   0  0
   22.6859    8.8045    0.0000 C   0  0
   22.6859    9.6364    0.0000 C   0  0
   23.4063    8.3885    0.0000 O   0  0
   18.7942    5.8328    0.0000 C   0  0
   18.0682    6.2491    0.0000 C   0  0
   17.3422    5.8328    0.0000 C   0  0
   16.6162    6.2491    0.0000 C   0  0
   15.8902    5.8328    0.0000 C   0  0
   15.1642    6.2491    0.0000 C   0  0
   14.4382    5.8328    0.0000 C   0  0
   13.7121    6.2491    0.0000 C   0  0
   12.9861    6.2491    0.0000 C   0  0
   12.2601    5.8328    0.0000 C   0  0
   11.5341    6.2491    0.0000 C   0  0
   10.8081    6.2491    0.0000 C   0  0
   10.0821    5.8328    0.0000 C   0  0
    9.3561    6.2491    0.0000 C   0  0
    8.6301    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7697    7.3843    0.0000 C   0  0
   17.0437    6.9695    0.0000 C   0  0
   16.3177    7.3843    0.0000 C   0  0
   15.5917    6.9695    0.0000 C   0  0
   14.8657    7.3843    0.0000 C   0  0
   14.1397    6.9695    0.0000 C   0  0
   13.4137    7.3843    0.0000 C   0  0
   12.6877    6.9695    0.0000 C   0  0
   11.9616    7.3843    0.0000 C   0  0
   11.2356    7.3843    0.0000 C   0  0
   10.5096    6.9695    0.0000 C   0  0
    9.7836    7.3843    0.0000 C   0  0
    9.0576    6.9695    0.0000 C   0  0
    8.3316    7.3843    0.0000 C   0  0
    7.6056    6.9695    0.0000 C   0  0
    6.8796    7.3843    0.0000 C   0  0
    6.1536    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9604   10.0523    0.0000 C   0  0
   21.2344    9.6365    0.0000 C   0  0
   20.5084   10.0523    0.0000 C   0  0
   19.7824    9.6365    0.0000 C   0  0
   19.0564   10.0523    0.0000 C   0  0
   18.3304    9.6365    0.0000 C   0  0
   17.6044   10.0523    0.0000 C   0  0
   16.8784    9.6365    0.0000 C   0  0
   16.1524    9.6365    0.0000 C   0  0
   15.4263   10.0523    0.0000 C   0  0
   14.7003    9.6365    0.0000 C   0  0
   13.9743    9.6365    0.0000 C   0  0
   13.2483   10.0523    0.0000 C   0  0
   12.5223    9.6365    0.0000 C   0  0
   11.7963    9.6365    0.0000 C   0  0
   11.0703   10.0523    0.0000 C   0  0
   10.3443    9.6365    0.0000 C   0  0
    9.6182   10.0523    0.0000 C   0  0
    8.8922    9.6365    0.0000 C   0  0
    8.1662   10.0523    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012259

> <Synonyms>
LMGL03012259

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012259

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24939

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0660    7.3799    0.0000 C   0  0
   21.3468    6.9659    0.0000 C   0  0  1  0  0  0
   20.6279    7.3799    0.0000 C   0  0
   19.9086    6.9659    0.0000 O   0  0
   19.1897    7.3799    0.0000 C   0  0
   19.1897    8.2110    0.0000 O   0  0
   20.9312    6.2468    0.0000 O   0  0
   20.2122    5.8313    0.0000 C   0  0
   20.2122    5.0000    0.0000 O   0  0
   19.4933    6.2468    0.0000 C   0  0
   18.4707    6.9659    0.0000 C   0  0
   22.0660    8.2103    0.0000 O   0  0
   22.6531    8.7975    0.0000 C   0  0
   22.6531    9.6278    0.0000 C   0  0
   23.3723    8.3822    0.0000 O   0  0
   18.7687    5.8313    0.0000 C   0  0
   18.0440    6.2468    0.0000 C   0  0
   17.3194    5.8313    0.0000 C   0  0
   16.5947    6.2468    0.0000 C   0  0
   15.8700    5.8313    0.0000 C   0  0
   15.1454    6.2468    0.0000 C   0  0
   14.4207    5.8313    0.0000 C   0  0
   13.6960    6.2468    0.0000 C   0  0
   12.9714    5.8313    0.0000 C   0  0
   12.2467    6.2468    0.0000 C   0  0
   11.5220    5.8313    0.0000 C   0  0
   10.7973    5.8313    0.0000 C   0  0
   10.0727    6.2468    0.0000 C   0  0
    9.3480    5.8313    0.0000 C   0  0
    8.6233    6.2468    0.0000 C   0  0
    7.8987    5.8313    0.0000 C   0  0
    7.1740    6.2468    0.0000 C   0  0
    6.4493    5.8313    0.0000 C   0  0
    5.7247    6.2468    0.0000 C   0  0
    5.0000    5.8313    0.0000 C   0  0
   17.7461    7.3799    0.0000 C   0  0
   17.0214    6.9659    0.0000 C   0  0
   16.2968    7.3799    0.0000 C   0  0
   15.5721    6.9659    0.0000 C   0  0
   14.8474    7.3799    0.0000 C   0  0
   14.1228    6.9659    0.0000 C   0  0
   13.3981    7.3799    0.0000 C   0  0
   12.6734    6.9659    0.0000 C   0  0
   11.9488    7.3799    0.0000 C   0  0
   11.2241    7.3799    0.0000 C   0  0
   10.4994    6.9659    0.0000 C   0  0
    9.7748    7.3799    0.0000 C   0  0
    9.0501    7.3799    0.0000 C   0  0
    8.3254    6.9659    0.0000 C   0  0
    7.6008    7.3799    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3799    0.0000 C   0  0
    5.4267    6.9659    0.0000 C   0  0
   21.9291   10.0430    0.0000 C   0  0
   21.2044    9.6279    0.0000 C   0  0
   20.4797   10.0430    0.0000 C   0  0
   19.7551    9.6279    0.0000 C   0  0
   19.0304   10.0430    0.0000 C   0  0
   18.3057    9.6279    0.0000 C   0  0
   17.5810   10.0430    0.0000 C   0  0
   16.8564    9.6279    0.0000 C   0  0
   16.1317    9.6279    0.0000 C   0  0
   15.4070   10.0430    0.0000 C   0  0
   14.6824    9.6279    0.0000 C   0  0
   13.9577    9.6279    0.0000 C   0  0
   13.2330   10.0430    0.0000 C   0  0
   12.5084    9.6279    0.0000 C   0  0
   11.7837    9.6279    0.0000 C   0  0
   11.0590   10.0430    0.0000 C   0  0
   10.3344    9.6279    0.0000 C   0  0
    9.6097   10.0430    0.0000 C   0  0
    8.8850    9.6279    0.0000 C   0  0
    8.1604   10.0430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012260

> <Synonyms>
LMGL03012260

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012260

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24940

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0658    7.3799    0.0000 C   0  0
   21.3466    6.9658    0.0000 C   0  0  1  0  0  0
   20.6277    7.3799    0.0000 C   0  0
   19.9085    6.9658    0.0000 O   0  0
   19.1895    7.3799    0.0000 C   0  0
   19.1895    8.2109    0.0000 O   0  0
   20.9310    6.2468    0.0000 O   0  0
   20.2120    5.8312    0.0000 C   0  0
   20.2120    5.0000    0.0000 O   0  0
   19.4931    6.2468    0.0000 C   0  0
   18.4705    6.9658    0.0000 C   0  0
   22.0658    8.2102    0.0000 O   0  0
   22.6529    8.7974    0.0000 C   0  0
   22.6529    9.6278    0.0000 C   0  0
   23.3720    8.3821    0.0000 O   0  0
   18.7685    5.8312    0.0000 C   0  0
   18.0439    6.2468    0.0000 C   0  0
   17.3192    5.8312    0.0000 C   0  0
   16.5945    6.2468    0.0000 C   0  0
   15.8699    5.8312    0.0000 C   0  0
   15.1452    6.2468    0.0000 C   0  0
   14.4206    5.8312    0.0000 C   0  0
   13.6959    6.2468    0.0000 C   0  0
   12.9713    5.8312    0.0000 C   0  0
   12.2466    6.2468    0.0000 C   0  0
   11.5219    5.8312    0.0000 C   0  0
   10.7973    6.2468    0.0000 C   0  0
   10.0726    5.8312    0.0000 C   0  0
    9.3480    6.2468    0.0000 C   0  0
    8.6233    5.8312    0.0000 C   0  0
    7.8986    6.2468    0.0000 C   0  0
    7.1740    5.8312    0.0000 C   0  0
    6.4493    6.2468    0.0000 C   0  0
    5.7247    5.8312    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7460    7.3799    0.0000 C   0  0
   17.0213    6.9658    0.0000 C   0  0
   16.2966    7.3799    0.0000 C   0  0
   15.5720    6.9658    0.0000 C   0  0
   14.8473    7.3799    0.0000 C   0  0
   14.1227    6.9658    0.0000 C   0  0
   13.3980    6.9658    0.0000 C   0  0
   12.6733    7.3799    0.0000 C   0  0
   11.9487    6.9658    0.0000 C   0  0
   11.2240    6.9658    0.0000 C   0  0
   10.4994    7.3799    0.0000 C   0  0
    9.7747    6.9658    0.0000 C   0  0
    9.0500    6.9658    0.0000 C   0  0
    8.3254    7.3799    0.0000 C   0  0
    7.6007    6.9658    0.0000 C   0  0
    6.8761    7.3799    0.0000 C   0  0
    6.1514    6.9658    0.0000 C   0  0
    5.4267    7.3799    0.0000 C   0  0
   21.9288   10.0429    0.0000 C   0  0
   21.2042    9.6279    0.0000 C   0  0
   20.4795   10.0429    0.0000 C   0  0
   19.7549    9.6279    0.0000 C   0  0
   19.0302   10.0429    0.0000 C   0  0
   18.3056    9.6279    0.0000 C   0  0
   17.5809   10.0429    0.0000 C   0  0
   16.8562    9.6279    0.0000 C   0  0
   16.1316    9.6279    0.0000 C   0  0
   15.4069   10.0429    0.0000 C   0  0
   14.6823    9.6279    0.0000 C   0  0
   13.9576    9.6279    0.0000 C   0  0
   13.2329   10.0429    0.0000 C   0  0
   12.5083    9.6279    0.0000 C   0  0
   11.7836    9.6279    0.0000 C   0  0
   11.0590   10.0429    0.0000 C   0  0
   10.3343    9.6279    0.0000 C   0  0
    9.6096   10.0429    0.0000 C   0  0
    8.8850    9.6279    0.0000 C   0  0
    8.1603   10.0429    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012261

> <Synonyms>
LMGL03012261

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012261

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24941

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6729    7.3847    0.0000 C   0  0
   20.9522    6.9698    0.0000 C   0  0  1  0  0  0
   20.2318    7.3847    0.0000 C   0  0
   19.5111    6.9698    0.0000 O   0  0
   18.7907    7.3847    0.0000 C   0  0
   18.7907    8.2175    0.0000 O   0  0
   20.5358    6.2493    0.0000 O   0  0
   19.8153    5.8329    0.0000 C   0  0
   19.8153    5.0000    0.0000 O   0  0
   19.0949    6.2493    0.0000 C   0  0
   18.0702    6.9698    0.0000 C   0  0
   21.6729    8.2168    0.0000 O   0  0
   22.2611    8.8051    0.0000 C   0  0
   22.2611    9.6371    0.0000 C   0  0
   22.9817    8.3890    0.0000 O   0  0
   18.3689    5.8329    0.0000 C   0  0
   17.6427    6.2493    0.0000 C   0  0
   16.9166    5.8329    0.0000 C   0  0
   16.1905    6.2493    0.0000 C   0  0
   15.4643    5.8329    0.0000 C   0  0
   14.7382    6.2493    0.0000 C   0  0
   14.0121    5.8329    0.0000 C   0  0
   13.2860    6.2493    0.0000 C   0  0
   12.5598    5.8329    0.0000 C   0  0
   11.8337    6.2493    0.0000 C   0  0
   11.1076    5.8329    0.0000 C   0  0
   10.3814    6.2493    0.0000 C   0  0
    9.6553    5.8329    0.0000 C   0  0
    8.9292    6.2493    0.0000 C   0  0
    8.2030    5.8329    0.0000 C   0  0
    7.4769    6.2493    0.0000 C   0  0
    6.7508    5.8329    0.0000 C   0  0
    6.0247    6.2493    0.0000 C   0  0
    5.2985    5.8329    0.0000 C   0  0
   17.3442    7.3847    0.0000 C   0  0
   16.6181    6.9698    0.0000 C   0  0
   15.8920    7.3847    0.0000 C   0  0
   15.1658    7.3847    0.0000 C   0  0
   14.4397    6.9698    0.0000 C   0  0
   13.7136    7.3847    0.0000 C   0  0
   12.9874    7.3847    0.0000 C   0  0
   12.2613    6.9698    0.0000 C   0  0
   11.5352    7.3847    0.0000 C   0  0
   10.8090    7.3847    0.0000 C   0  0
   10.0829    6.9698    0.0000 C   0  0
    9.3568    7.3847    0.0000 C   0  0
    8.6307    7.3847    0.0000 C   0  0
    7.9045    6.9698    0.0000 C   0  0
    7.1784    7.3847    0.0000 C   0  0
    6.4523    6.9698    0.0000 C   0  0
    5.7261    7.3847    0.0000 C   0  0
    5.0000    6.9698    0.0000 C   0  0
   21.5356   10.0532    0.0000 C   0  0
   20.8095    9.6372    0.0000 C   0  0
   20.0833   10.0532    0.0000 C   0  0
   19.3572    9.6372    0.0000 C   0  0
   18.6311   10.0532    0.0000 C   0  0
   17.9049    9.6372    0.0000 C   0  0
   17.1788   10.0532    0.0000 C   0  0
   16.4527    9.6372    0.0000 C   0  0
   15.7266    9.6372    0.0000 C   0  0
   15.0004   10.0532    0.0000 C   0  0
   14.2743    9.6372    0.0000 C   0  0
   13.5482    9.6372    0.0000 C   0  0
   12.8220   10.0532    0.0000 C   0  0
   12.0959    9.6372    0.0000 C   0  0
   11.3698    9.6372    0.0000 C   0  0
   10.6436   10.0532    0.0000 C   0  0
    9.9175    9.6372    0.0000 C   0  0
    9.1914   10.0532    0.0000 C   0  0
    8.4653    9.6372    0.0000 C   0  0
    7.7391   10.0532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012262

> <Synonyms>
LMGL03012262

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012262

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24942

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8678    7.4126    0.0000 C   0  0
   21.1387    6.9929    0.0000 C   0  0  1  0  0  0
   20.4099    7.4126    0.0000 C   0  0
   19.6808    6.9929    0.0000 O   0  0
   18.9520    7.4126    0.0000 C   0  0
   18.9520    8.2551    0.0000 O   0  0
   20.7174    6.2640    0.0000 O   0  0
   19.9885    5.8427    0.0000 C   0  0
   19.9885    5.0000    0.0000 O   0  0
   19.2597    6.2640    0.0000 C   0  0
   18.2230    6.9929    0.0000 C   0  0
   21.8678    8.2544    0.0000 O   0  0
   22.4629    8.8496    0.0000 C   0  0
   22.4629    9.6914    0.0000 C   0  0
   23.1919    8.4286    0.0000 O   0  0
   18.5252    5.8427    0.0000 C   0  0
   17.7905    6.2640    0.0000 C   0  0
   17.0559    5.8427    0.0000 C   0  0
   16.3213    5.8427    0.0000 C   0  0
   15.5867    6.2640    0.0000 C   0  0
   14.8521    5.8427    0.0000 C   0  0
   14.1174    5.8427    0.0000 C   0  0
   13.3828    6.2640    0.0000 C   0  0
   12.6482    5.8427    0.0000 C   0  0
   11.9136    5.8427    0.0000 C   0  0
   11.1790    6.2640    0.0000 C   0  0
   10.4443    5.8427    0.0000 C   0  0
    9.7097    5.8427    0.0000 C   0  0
    8.9751    6.2640    0.0000 C   0  0
    8.2405    5.8427    0.0000 C   0  0
    7.5059    5.8427    0.0000 C   0  0
    6.7712    6.2640    0.0000 C   0  0
    6.0366    5.8427    0.0000 C   0  0
   17.4885    7.4126    0.0000 C   0  0
   16.7539    6.9929    0.0000 C   0  0
   16.0193    7.4126    0.0000 C   0  0
   15.2847    7.4126    0.0000 C   0  0
   14.5500    6.9929    0.0000 C   0  0
   13.8154    7.4126    0.0000 C   0  0
   13.0808    7.4126    0.0000 C   0  0
   12.3462    6.9929    0.0000 C   0  0
   11.6116    7.4126    0.0000 C   0  0
   10.8770    7.4126    0.0000 C   0  0
   10.1423    6.9929    0.0000 C   0  0
    9.4077    7.4126    0.0000 C   0  0
    8.6731    7.4126    0.0000 C   0  0
    7.9385    6.9929    0.0000 C   0  0
    7.2039    7.4126    0.0000 C   0  0
    6.4692    7.4126    0.0000 C   0  0
    5.7346    6.9929    0.0000 C   0  0
    5.0000    7.4126    0.0000 C   0  0
   21.7289   10.1122    0.0000 C   0  0
   20.9943    9.6915    0.0000 C   0  0
   20.2597   10.1122    0.0000 C   0  0
   19.5251    9.6915    0.0000 C   0  0
   18.7904   10.1122    0.0000 C   0  0
   18.0558    9.6915    0.0000 C   0  0
   17.3212   10.1122    0.0000 C   0  0
   16.5866    9.6915    0.0000 C   0  0
   15.8520    9.6915    0.0000 C   0  0
   15.1173   10.1122    0.0000 C   0  0
   14.3827    9.6915    0.0000 C   0  0
   13.6481    9.6915    0.0000 C   0  0
   12.9135   10.1122    0.0000 C   0  0
   12.1789    9.6915    0.0000 C   0  0
   11.4442    9.6915    0.0000 C   0  0
   10.7096   10.1122    0.0000 C   0  0
    9.9750    9.6915    0.0000 C   0  0
    9.2404   10.1122    0.0000 C   0  0
    8.5058    9.6915    0.0000 C   0  0
    7.7711   10.1122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012263

> <Synonyms>
LMGL03012263

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012263

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24943

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0059    7.3715    0.0000 C   0  0
   21.2892    6.9589    0.0000 C   0  0  1  0  0  0
   20.5728    7.3715    0.0000 C   0  0
   19.8561    6.9589    0.0000 O   0  0
   19.1397    7.3715    0.0000 C   0  0
   19.1397    8.1997    0.0000 O   0  0
   20.8751    6.2424    0.0000 O   0  0
   20.1586    5.8283    0.0000 C   0  0
   20.1586    5.0000    0.0000 O   0  0
   19.4422    6.2424    0.0000 C   0  0
   18.4232    6.9589    0.0000 C   0  0
   22.0059    8.1990    0.0000 O   0  0
   22.5909    8.7841    0.0000 C   0  0
   22.5909    9.6115    0.0000 C   0  0
   23.3075    8.3703    0.0000 O   0  0
   18.7202    5.8283    0.0000 C   0  0
   17.9981    6.2424    0.0000 C   0  0
   17.2760    5.8283    0.0000 C   0  0
   16.5538    6.2424    0.0000 C   0  0
   15.8317    5.8283    0.0000 C   0  0
   15.1096    6.2424    0.0000 C   0  0
   14.3875    5.8283    0.0000 C   0  0
   13.6654    6.2424    0.0000 C   0  0
   12.9433    5.8283    0.0000 C   0  0
   12.2212    6.2424    0.0000 C   0  0
   11.4990    5.8283    0.0000 C   0  0
   10.7769    5.8283    0.0000 C   0  0
   10.0548    6.2424    0.0000 C   0  0
    9.3327    5.8283    0.0000 C   0  0
    8.6106    5.8283    0.0000 C   0  0
    7.8885    6.2424    0.0000 C   0  0
    7.1663    5.8283    0.0000 C   0  0
    6.4442    6.2424    0.0000 C   0  0
    5.7221    5.8283    0.0000 C   0  0
    5.0000    6.2424    0.0000 C   0  0
   17.7012    7.3715    0.0000 C   0  0
   16.9791    6.9589    0.0000 C   0  0
   16.2570    7.3715    0.0000 C   0  0
   15.5349    6.9589    0.0000 C   0  0
   14.8127    7.3715    0.0000 C   0  0
   14.0906    6.9589    0.0000 C   0  0
   13.3685    7.3715    0.0000 C   0  0
   12.6464    6.9589    0.0000 C   0  0
   11.9243    7.3715    0.0000 C   0  0
   11.2022    6.9589    0.0000 C   0  0
   10.4801    7.3715    0.0000 C   0  0
    9.7579    6.9589    0.0000 C   0  0
    9.0358    7.3715    0.0000 C   0  0
    8.3137    6.9589    0.0000 C   0  0
    7.5916    7.3715    0.0000 C   0  0
    6.8695    6.9589    0.0000 C   0  0
    6.1474    7.3715    0.0000 C   0  0
   21.8694   10.0252    0.0000 C   0  0
   21.1473    9.6116    0.0000 C   0  0
   20.4252   10.0252    0.0000 C   0  0
   19.7031    9.6116    0.0000 C   0  0
   18.9809   10.0252    0.0000 C   0  0
   18.2588    9.6116    0.0000 C   0  0
   17.5367   10.0252    0.0000 C   0  0
   16.8146    9.6116    0.0000 C   0  0
   16.0925   10.0252    0.0000 C   0  0
   15.3704    9.6116    0.0000 C   0  0
   14.6483   10.0252    0.0000 C   0  0
   13.9261   10.0252    0.0000 C   0  0
   13.2040    9.6116    0.0000 C   0  0
   12.4819   10.0252    0.0000 C   0  0
   11.7598   10.0252    0.0000 C   0  0
   11.0377    9.6116    0.0000 C   0  0
   10.3156   10.0252    0.0000 C   0  0
    9.5935    9.6116    0.0000 C   0  0
    8.8713   10.0252    0.0000 C   0  0
    8.1492    9.6116    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012264

> <Synonyms>
LMGL03012264

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012264

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24944

> <Molecular_Formula>
C66H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0352    7.3756    0.0000 C   0  0
   21.3173    6.9623    0.0000 C   0  0  1  0  0  0
   20.5997    7.3756    0.0000 C   0  0
   19.8817    6.9623    0.0000 O   0  0
   19.1641    7.3756    0.0000 C   0  0
   19.1641    8.2052    0.0000 O   0  0
   20.9025    6.2446    0.0000 O   0  0
   20.1847    5.8298    0.0000 C   0  0
   20.1847    5.0000    0.0000 O   0  0
   19.4671    6.2446    0.0000 C   0  0
   18.4464    6.9623    0.0000 C   0  0
   22.0352    8.2045    0.0000 O   0  0
   22.6212    8.7906    0.0000 C   0  0
   22.6212    9.6195    0.0000 C   0  0
   23.3391    8.3761    0.0000 O   0  0
   18.7438    5.8298    0.0000 C   0  0
   18.0205    6.2446    0.0000 C   0  0
   17.2971    5.8298    0.0000 C   0  0
   16.5738    6.2446    0.0000 C   0  0
   15.8504    5.8298    0.0000 C   0  0
   15.1270    6.2446    0.0000 C   0  0
   14.4037    5.8298    0.0000 C   0  0
   13.6803    6.2446    0.0000 C   0  0
   12.9570    6.2446    0.0000 C   0  0
   12.2336    5.8298    0.0000 C   0  0
   11.5102    6.2446    0.0000 C   0  0
   10.7869    6.2446    0.0000 C   0  0
   10.0635    5.8298    0.0000 C   0  0
    9.3402    6.2446    0.0000 C   0  0
    8.6168    6.2446    0.0000 C   0  0
    7.8934    5.8298    0.0000 C   0  0
    7.1701    6.2446    0.0000 C   0  0
    6.4467    5.8298    0.0000 C   0  0
    5.7234    6.2446    0.0000 C   0  0
    5.0000    5.8298    0.0000 C   0  0
   17.7231    7.3756    0.0000 C   0  0
   16.9997    6.9623    0.0000 C   0  0
   16.2764    7.3756    0.0000 C   0  0
   15.5530    6.9623    0.0000 C   0  0
   14.8297    7.3756    0.0000 C   0  0
   14.1063    6.9623    0.0000 C   0  0
   13.3829    7.3756    0.0000 C   0  0
   12.6596    6.9623    0.0000 C   0  0
   11.9362    7.3756    0.0000 C   0  0
   11.2129    6.9623    0.0000 C   0  0
   10.4895    7.3756    0.0000 C   0  0
    9.7661    6.9623    0.0000 C   0  0
    9.0428    7.3756    0.0000 C   0  0
    8.3194    6.9623    0.0000 C   0  0
    7.5961    7.3756    0.0000 C   0  0
    6.8727    6.9623    0.0000 C   0  0
    6.1493    7.3756    0.0000 C   0  0
    5.4260    6.9623    0.0000 C   0  0
   21.8985   10.0339    0.0000 C   0  0
   21.1751    9.6196    0.0000 C   0  0
   20.4518   10.0339    0.0000 C   0  0
   19.7284    9.6196    0.0000 C   0  0
   19.0050   10.0339    0.0000 C   0  0
   18.2817    9.6196    0.0000 C   0  0
   17.5583   10.0339    0.0000 C   0  0
   16.8350    9.6196    0.0000 C   0  0
   16.1116   10.0339    0.0000 C   0  0
   15.3882    9.6196    0.0000 C   0  0
   14.6649   10.0339    0.0000 C   0  0
   13.9415   10.0339    0.0000 C   0  0
   13.2182    9.6196    0.0000 C   0  0
   12.4948   10.0339    0.0000 C   0  0
   11.7715   10.0339    0.0000 C   0  0
   11.0481    9.6196    0.0000 C   0  0
   10.3247   10.0339    0.0000 C   0  0
    9.6014    9.6196    0.0000 C   0  0
    8.8780   10.0339    0.0000 C   0  0
    8.1547    9.6196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012265

> <Synonyms>
LMGL03012265

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012265

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24945

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0038    7.3713    0.0000 C   0  0
   21.2872    6.9587    0.0000 C   0  0  1  0  0  0
   20.5709    7.3713    0.0000 C   0  0
   19.8543    6.9587    0.0000 O   0  0
   19.1380    7.3713    0.0000 C   0  0
   19.1380    8.1993    0.0000 O   0  0
   20.8731    6.2423    0.0000 O   0  0
   20.1567    5.8282    0.0000 C   0  0
   20.1567    5.0000    0.0000 O   0  0
   19.4404    6.2423    0.0000 C   0  0
   18.4216    6.9587    0.0000 C   0  0
   22.0038    8.1986    0.0000 O   0  0
   22.5888    8.7836    0.0000 C   0  0
   22.5888    9.6109    0.0000 C   0  0
   23.3053    8.3699    0.0000 O   0  0
   18.7185    5.8282    0.0000 C   0  0
   17.9965    6.2423    0.0000 C   0  0
   17.2744    5.8282    0.0000 C   0  0
   16.5524    6.2423    0.0000 C   0  0
   15.8304    5.8282    0.0000 C   0  0
   15.1084    6.2423    0.0000 C   0  0
   14.3863    5.8282    0.0000 C   0  0
   13.6643    6.2423    0.0000 C   0  0
   12.9423    5.8282    0.0000 C   0  0
   12.2203    6.2423    0.0000 C   0  0
   11.4982    5.8282    0.0000 C   0  0
   10.7762    5.8282    0.0000 C   0  0
   10.0542    6.2423    0.0000 C   0  0
    9.3322    5.8282    0.0000 C   0  0
    8.6101    6.2423    0.0000 C   0  0
    7.8881    5.8282    0.0000 C   0  0
    7.1661    6.2423    0.0000 C   0  0
    6.4441    5.8282    0.0000 C   0  0
    5.7220    6.2423    0.0000 C   0  0
    5.0000    5.8282    0.0000 C   0  0
   17.6996    7.3713    0.0000 C   0  0
   16.9776    6.9587    0.0000 C   0  0
   16.2556    7.3713    0.0000 C   0  0
   15.5336    6.9587    0.0000 C   0  0
   14.8115    7.3713    0.0000 C   0  0
   14.0895    6.9587    0.0000 C   0  0
   13.3675    7.3713    0.0000 C   0  0
   12.6455    6.9587    0.0000 C   0  0
   11.9234    7.3713    0.0000 C   0  0
   11.2014    7.3713    0.0000 C   0  0
   10.4794    6.9587    0.0000 C   0  0
    9.7573    7.3713    0.0000 C   0  0
    9.0353    6.9587    0.0000 C   0  0
    8.3133    7.3713    0.0000 C   0  0
    7.5913    6.9587    0.0000 C   0  0
    6.8692    7.3713    0.0000 C   0  0
    6.1472    6.9587    0.0000 C   0  0
    5.4252    7.3713    0.0000 C   0  0
   21.8673   10.0246    0.0000 C   0  0
   21.1453    9.6110    0.0000 C   0  0
   20.4233   10.0246    0.0000 C   0  0
   19.7013    9.6110    0.0000 C   0  0
   18.9792   10.0246    0.0000 C   0  0
   18.2572    9.6110    0.0000 C   0  0
   17.5352   10.0246    0.0000 C   0  0
   16.8131    9.6110    0.0000 C   0  0
   16.0911   10.0246    0.0000 C   0  0
   15.3691    9.6110    0.0000 C   0  0
   14.6471   10.0246    0.0000 C   0  0
   13.9250   10.0246    0.0000 C   0  0
   13.2030    9.6110    0.0000 C   0  0
   12.4810   10.0246    0.0000 C   0  0
   11.7590   10.0246    0.0000 C   0  0
   11.0369    9.6110    0.0000 C   0  0
   10.3149   10.0246    0.0000 C   0  0
    9.5929    9.6110    0.0000 C   0  0
    8.8709   10.0246    0.0000 C   0  0
    8.1488    9.6110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012266

> <Synonyms>
LMGL03012266

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012266

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24946

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0036    7.3712    0.0000 C   0  0
   21.2870    6.9587    0.0000 C   0  0  1  0  0  0
   20.5707    7.3712    0.0000 C   0  0
   19.8541    6.9587    0.0000 O   0  0
   19.1378    7.3712    0.0000 C   0  0
   19.1378    8.1992    0.0000 O   0  0
   20.8729    6.2423    0.0000 O   0  0
   20.1565    5.8282    0.0000 C   0  0
   20.1565    5.0000    0.0000 O   0  0
   19.4402    6.2423    0.0000 C   0  0
   18.4214    6.9587    0.0000 C   0  0
   22.0036    8.1985    0.0000 O   0  0
   22.5885    8.7836    0.0000 C   0  0
   22.5885    9.6109    0.0000 C   0  0
   23.3050    8.3698    0.0000 O   0  0
   18.7183    5.8282    0.0000 C   0  0
   17.9963    6.2423    0.0000 C   0  0
   17.2743    5.8282    0.0000 C   0  0
   16.5523    6.2423    0.0000 C   0  0
   15.8303    5.8282    0.0000 C   0  0
   15.1082    6.2423    0.0000 C   0  0
   14.3862    5.8282    0.0000 C   0  0
   13.6642    6.2423    0.0000 C   0  0
   12.9422    5.8282    0.0000 C   0  0
   12.2202    6.2423    0.0000 C   0  0
   11.4982    5.8282    0.0000 C   0  0
   10.7761    6.2423    0.0000 C   0  0
   10.0541    5.8282    0.0000 C   0  0
    9.3321    6.2423    0.0000 C   0  0
    8.6101    5.8282    0.0000 C   0  0
    7.8881    6.2423    0.0000 C   0  0
    7.1661    5.8282    0.0000 C   0  0
    6.4440    6.2423    0.0000 C   0  0
    5.7220    5.8282    0.0000 C   0  0
    5.0000    6.2423    0.0000 C   0  0
   17.6995    7.3712    0.0000 C   0  0
   16.9775    6.9587    0.0000 C   0  0
   16.2554    7.3712    0.0000 C   0  0
   15.5334    6.9587    0.0000 C   0  0
   14.8114    7.3712    0.0000 C   0  0
   14.0894    6.9587    0.0000 C   0  0
   13.3674    7.3712    0.0000 C   0  0
   12.6454    6.9587    0.0000 C   0  0
   11.9233    7.3712    0.0000 C   0  0
   11.2013    7.3712    0.0000 C   0  0
   10.4793    6.9587    0.0000 C   0  0
    9.7573    7.3712    0.0000 C   0  0
    9.0353    7.3712    0.0000 C   0  0
    8.3133    6.9587    0.0000 C   0  0
    7.5912    7.3712    0.0000 C   0  0
    6.8692    6.9587    0.0000 C   0  0
    6.1472    7.3712    0.0000 C   0  0
    5.4252    6.9587    0.0000 C   0  0
   21.8671   10.0245    0.0000 C   0  0
   21.1451    9.6110    0.0000 C   0  0
   20.4231   10.0245    0.0000 C   0  0
   19.7011    9.6110    0.0000 C   0  0
   18.9791   10.0245    0.0000 C   0  0
   18.2570    9.6110    0.0000 C   0  0
   17.5350   10.0245    0.0000 C   0  0
   16.8130    9.6110    0.0000 C   0  0
   16.0910   10.0245    0.0000 C   0  0
   15.3690    9.6110    0.0000 C   0  0
   14.6469   10.0245    0.0000 C   0  0
   13.9249   10.0245    0.0000 C   0  0
   13.2029    9.6110    0.0000 C   0  0
   12.4809   10.0245    0.0000 C   0  0
   11.7589   10.0245    0.0000 C   0  0
   11.0369    9.6110    0.0000 C   0  0
   10.3148   10.0245    0.0000 C   0  0
    9.5928    9.6110    0.0000 C   0  0
    8.8708   10.0245    0.0000 C   0  0
    8.1488    9.6110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012267

> <Synonyms>
LMGL03012267

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012267

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24947

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6111    7.3759    0.0000 C   0  0
   20.8931    6.9625    0.0000 C   0  0  1  0  0  0
   20.1754    7.3759    0.0000 C   0  0
   19.4574    6.9625    0.0000 O   0  0
   18.7396    7.3759    0.0000 C   0  0
   18.7396    8.2055    0.0000 O   0  0
   20.4782    6.2447    0.0000 O   0  0
   19.7604    5.8298    0.0000 C   0  0
   19.7604    5.0000    0.0000 O   0  0
   19.0427    6.2447    0.0000 C   0  0
   18.0218    6.9625    0.0000 C   0  0
   21.6111    8.2048    0.0000 O   0  0
   22.1972    8.7910    0.0000 C   0  0
   22.1972    9.6200    0.0000 C   0  0
   22.9151    8.3765    0.0000 O   0  0
   18.3193    5.8298    0.0000 C   0  0
   17.5959    6.2447    0.0000 C   0  0
   16.8725    5.8298    0.0000 C   0  0
   16.1490    6.2447    0.0000 C   0  0
   15.4256    5.8298    0.0000 C   0  0
   14.7021    6.2447    0.0000 C   0  0
   13.9787    5.8298    0.0000 C   0  0
   13.2553    6.2447    0.0000 C   0  0
   12.5318    5.8298    0.0000 C   0  0
   11.8084    6.2447    0.0000 C   0  0
   11.0849    5.8298    0.0000 C   0  0
   10.3615    6.2447    0.0000 C   0  0
    9.6381    5.8298    0.0000 C   0  0
    8.9146    6.2447    0.0000 C   0  0
    8.1912    5.8298    0.0000 C   0  0
    7.4677    6.2447    0.0000 C   0  0
    6.7443    5.8298    0.0000 C   0  0
    6.0209    6.2447    0.0000 C   0  0
    5.2974    5.8298    0.0000 C   0  0
   17.2985    7.3759    0.0000 C   0  0
   16.5750    6.9625    0.0000 C   0  0
   15.8516    7.3759    0.0000 C   0  0
   15.1282    6.9625    0.0000 C   0  0
   14.4047    7.3759    0.0000 C   0  0
   13.6813    6.9625    0.0000 C   0  0
   12.9578    6.9625    0.0000 C   0  0
   12.2344    7.3759    0.0000 C   0  0
   11.5110    6.9625    0.0000 C   0  0
   10.7875    6.9625    0.0000 C   0  0
   10.0641    7.3759    0.0000 C   0  0
    9.3406    6.9625    0.0000 C   0  0
    8.6172    6.9625    0.0000 C   0  0
    7.8938    7.3759    0.0000 C   0  0
    7.1703    6.9625    0.0000 C   0  0
    6.4469    7.3759    0.0000 C   0  0
    5.7234    6.9625    0.0000 C   0  0
    5.0000    7.3759    0.0000 C   0  0
   21.4743   10.0344    0.0000 C   0  0
   20.7509    9.6201    0.0000 C   0  0
   20.0275   10.0344    0.0000 C   0  0
   19.3040    9.6201    0.0000 C   0  0
   18.5806   10.0344    0.0000 C   0  0
   17.8571    9.6201    0.0000 C   0  0
   17.1337   10.0344    0.0000 C   0  0
   16.4103    9.6201    0.0000 C   0  0
   15.6868   10.0344    0.0000 C   0  0
   14.9634    9.6201    0.0000 C   0  0
   14.2399   10.0344    0.0000 C   0  0
   13.5165   10.0344    0.0000 C   0  0
   12.7931    9.6201    0.0000 C   0  0
   12.0696   10.0344    0.0000 C   0  0
   11.3462   10.0344    0.0000 C   0  0
   10.6227    9.6201    0.0000 C   0  0
    9.8993   10.0344    0.0000 C   0  0
    9.1759    9.6201    0.0000 C   0  0
    8.4524   10.0344    0.0000 C   0  0
    7.7290    9.6201    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012268

> <Synonyms>
LMGL03012268

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012268

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24948

> <Molecular_Formula>
C66H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.89284

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8037    7.4034    0.0000 C   0  0
   21.0773    6.9853    0.0000 C   0  0  1  0  0  0
   20.3513    7.4034    0.0000 C   0  0
   19.6250    6.9853    0.0000 O   0  0
   18.8989    7.4034    0.0000 C   0  0
   18.8989    8.2427    0.0000 O   0  0
   20.6577    6.2591    0.0000 O   0  0
   19.9315    5.8395    0.0000 C   0  0
   19.9315    5.0000    0.0000 O   0  0
   19.2055    6.2591    0.0000 C   0  0
   18.1728    6.9853    0.0000 C   0  0
   21.8037    8.2420    0.0000 O   0  0
   22.3966    8.8350    0.0000 C   0  0
   22.3966    9.6735    0.0000 C   0  0
   23.1228    8.4156    0.0000 O   0  0
   18.4738    5.8395    0.0000 C   0  0
   17.7419    6.2591    0.0000 C   0  0
   17.0101    5.8395    0.0000 C   0  0
   16.2783    5.8395    0.0000 C   0  0
   15.5464    6.2591    0.0000 C   0  0
   14.8146    5.8395    0.0000 C   0  0
   14.0828    5.8395    0.0000 C   0  0
   13.3510    6.2591    0.0000 C   0  0
   12.6191    5.8395    0.0000 C   0  0
   11.8873    5.8395    0.0000 C   0  0
   11.1555    6.2591    0.0000 C   0  0
   10.4237    5.8395    0.0000 C   0  0
    9.6918    5.8395    0.0000 C   0  0
    8.9600    6.2591    0.0000 C   0  0
    8.2282    5.8395    0.0000 C   0  0
    7.4963    5.8395    0.0000 C   0  0
    6.7645    6.2591    0.0000 C   0  0
    6.0327    5.8395    0.0000 C   0  0
   17.4411    7.4034    0.0000 C   0  0
   16.7092    6.9853    0.0000 C   0  0
   15.9774    7.4034    0.0000 C   0  0
   15.2456    7.4034    0.0000 C   0  0
   14.5138    6.9853    0.0000 C   0  0
   13.7819    7.4034    0.0000 C   0  0
   13.0501    7.4034    0.0000 C   0  0
   12.3183    6.9853    0.0000 C   0  0
   11.5864    7.4034    0.0000 C   0  0
   10.8546    7.4034    0.0000 C   0  0
   10.1228    6.9853    0.0000 C   0  0
    9.3910    7.4034    0.0000 C   0  0
    8.6591    7.4034    0.0000 C   0  0
    7.9273    6.9853    0.0000 C   0  0
    7.1955    7.4034    0.0000 C   0  0
    6.4637    6.9853    0.0000 C   0  0
    5.7318    7.4034    0.0000 C   0  0
    5.0000    6.9853    0.0000 C   0  0
   21.6653   10.0928    0.0000 C   0  0
   20.9335    9.6736    0.0000 C   0  0
   20.2017   10.0928    0.0000 C   0  0
   19.4699    9.6736    0.0000 C   0  0
   18.7380   10.0928    0.0000 C   0  0
   18.0062    9.6736    0.0000 C   0  0
   17.2744   10.0928    0.0000 C   0  0
   16.5425    9.6736    0.0000 C   0  0
   15.8107   10.0928    0.0000 C   0  0
   15.0789    9.6736    0.0000 C   0  0
   14.3471   10.0928    0.0000 C   0  0
   13.6152   10.0928    0.0000 C   0  0
   12.8834    9.6736    0.0000 C   0  0
   12.1516   10.0928    0.0000 C   0  0
   11.4198   10.0928    0.0000 C   0  0
   10.6879    9.6736    0.0000 C   0  0
    9.9561   10.0928    0.0000 C   0  0
    9.2243    9.6736    0.0000 C   0  0
    8.4924   10.0928    0.0000 C   0  0
    7.7606    9.6736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012269

> <Synonyms>
LMGL03012269

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012269

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24949

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2017    7.3988    0.0000 C   0  0
   21.4767    6.9815    0.0000 C   0  0  1  0  0  0
   20.7521    7.3988    0.0000 C   0  0
   20.0271    6.9815    0.0000 O   0  0
   19.3025    7.3988    0.0000 C   0  0
   19.3025    8.2365    0.0000 O   0  0
   21.0578    6.2567    0.0000 O   0  0
   20.3331    5.8379    0.0000 C   0  0
   20.3331    5.0000    0.0000 O   0  0
   19.6084    6.2567    0.0000 C   0  0
   18.5777    6.9815    0.0000 C   0  0
   22.2017    8.2358    0.0000 O   0  0
   22.7934    8.8276    0.0000 C   0  0
   22.7934    9.6646    0.0000 C   0  0
   23.5183    8.4091    0.0000 O   0  0
   18.8781    5.8379    0.0000 C   0  0
   18.1477    6.2567    0.0000 C   0  0
   17.4173    5.8379    0.0000 C   0  0
   16.6868    6.2567    0.0000 C   0  0
   15.9564    5.8379    0.0000 C   0  0
   15.2260    5.8379    0.0000 C   0  0
   14.4956    6.2567    0.0000 C   0  0
   13.7651    5.8379    0.0000 C   0  0
   13.0347    5.8379    0.0000 C   0  0
   12.3043    6.2567    0.0000 C   0  0
   11.5738    5.8379    0.0000 C   0  0
   10.8434    5.8379    0.0000 C   0  0
   10.1130    6.2567    0.0000 C   0  0
    9.3826    5.8379    0.0000 C   0  0
    8.6521    5.8379    0.0000 C   0  0
    7.9217    6.2567    0.0000 C   0  0
    7.1913    5.8379    0.0000 C   0  0
    6.4609    6.2567    0.0000 C   0  0
    5.7304    5.8379    0.0000 C   0  0
    5.0000    6.2567    0.0000 C   0  0
   17.8474    7.3988    0.0000 C   0  0
   17.1170    6.9815    0.0000 C   0  0
   16.3865    7.3988    0.0000 C   0  0
   15.6561    6.9815    0.0000 C   0  0
   14.9257    7.3988    0.0000 C   0  0
   14.1953    6.9815    0.0000 C   0  0
   13.4648    7.3988    0.0000 C   0  0
   12.7344    7.3988    0.0000 C   0  0
   12.0040    6.9815    0.0000 C   0  0
   11.2736    7.3988    0.0000 C   0  0
   10.5431    7.3988    0.0000 C   0  0
    9.8127    6.9815    0.0000 C   0  0
    9.0823    7.3988    0.0000 C   0  0
    8.3518    6.9815    0.0000 C   0  0
    7.6214    7.3988    0.0000 C   0  0
    6.8910    6.9815    0.0000 C   0  0
   22.0636   10.0831    0.0000 C   0  0
   21.3332    9.6647    0.0000 C   0  0
   20.6027   10.0831    0.0000 C   0  0
   19.8723    9.6647    0.0000 C   0  0
   19.1419   10.0831    0.0000 C   0  0
   18.4115   10.0831    0.0000 C   0  0
   17.6810    9.6647    0.0000 C   0  0
   16.9506   10.0831    0.0000 C   0  0
   16.2202   10.0831    0.0000 C   0  0
   15.4897    9.6647    0.0000 C   0  0
   14.7593   10.0831    0.0000 C   0  0
   14.0289   10.0831    0.0000 C   0  0
   13.2985    9.6647    0.0000 C   0  0
   12.5680   10.0831    0.0000 C   0  0
   11.8376   10.0831    0.0000 C   0  0
   11.1072    9.6647    0.0000 C   0  0
   10.3768   10.0831    0.0000 C   0  0
    9.6463    9.6647    0.0000 C   0  0
    8.9159   10.0831    0.0000 C   0  0
    8.1855    9.6647    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012270

> <Synonyms>
LMGL03012270

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012270

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24950

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1687    7.3943    0.0000 C   0  0
   21.4452    6.9777    0.0000 C   0  0  1  0  0  0
   20.7219    7.3943    0.0000 C   0  0
   19.9984    6.9777    0.0000 O   0  0
   19.2751    7.3943    0.0000 C   0  0
   19.2751    8.2303    0.0000 O   0  0
   21.0271    6.2543    0.0000 O   0  0
   20.3037    5.8363    0.0000 C   0  0
   20.3037    5.0000    0.0000 O   0  0
   19.5805    6.2543    0.0000 C   0  0
   18.5517    6.9777    0.0000 C   0  0
   22.1687    8.2296    0.0000 O   0  0
   22.7593    8.8203    0.0000 C   0  0
   22.7593    9.6557    0.0000 C   0  0
   23.4828    8.4025    0.0000 O   0  0
   18.8516    5.8363    0.0000 C   0  0
   18.1225    6.2543    0.0000 C   0  0
   17.3935    5.8363    0.0000 C   0  0
   16.6645    6.2543    0.0000 C   0  0
   15.9354    5.8363    0.0000 C   0  0
   15.2064    6.2543    0.0000 C   0  0
   14.4774    5.8363    0.0000 C   0  0
   13.7483    6.2543    0.0000 C   0  0
   13.0193    5.8363    0.0000 C   0  0
   12.2903    6.2543    0.0000 C   0  0
   11.5613    5.8363    0.0000 C   0  0
   10.8322    5.8363    0.0000 C   0  0
   10.1032    6.2543    0.0000 C   0  0
    9.3742    5.8363    0.0000 C   0  0
    8.6451    5.8363    0.0000 C   0  0
    7.9161    6.2543    0.0000 C   0  0
    7.1871    5.8363    0.0000 C   0  0
    6.4581    6.2543    0.0000 C   0  0
    5.7290    5.8363    0.0000 C   0  0
    5.0000    6.2543    0.0000 C   0  0
   17.8228    7.3943    0.0000 C   0  0
   17.0938    6.9777    0.0000 C   0  0
   16.3648    7.3943    0.0000 C   0  0
   15.6357    6.9777    0.0000 C   0  0
   14.9067    7.3943    0.0000 C   0  0
   14.1777    6.9777    0.0000 C   0  0
   13.4486    7.3943    0.0000 C   0  0
   12.7196    7.3943    0.0000 C   0  0
   11.9906    6.9777    0.0000 C   0  0
   11.2615    7.3943    0.0000 C   0  0
   10.5325    7.3943    0.0000 C   0  0
    9.8035    6.9777    0.0000 C   0  0
    9.0745    7.3943    0.0000 C   0  0
    8.3454    7.3943    0.0000 C   0  0
    7.6164    6.9777    0.0000 C   0  0
    6.8874    7.3943    0.0000 C   0  0
   22.0309   10.0733    0.0000 C   0  0
   21.3019    9.6558    0.0000 C   0  0
   20.5729   10.0733    0.0000 C   0  0
   19.8438    9.6558    0.0000 C   0  0
   19.1148   10.0733    0.0000 C   0  0
   18.3858   10.0733    0.0000 C   0  0
   17.6568    9.6558    0.0000 C   0  0
   16.9277   10.0733    0.0000 C   0  0
   16.1987   10.0733    0.0000 C   0  0
   15.4697    9.6558    0.0000 C   0  0
   14.7406   10.0733    0.0000 C   0  0
   14.0116   10.0733    0.0000 C   0  0
   13.2826    9.6558    0.0000 C   0  0
   12.5536   10.0733    0.0000 C   0  0
   11.8245   10.0733    0.0000 C   0  0
   11.0955    9.6558    0.0000 C   0  0
   10.3665   10.0733    0.0000 C   0  0
    9.6374    9.6558    0.0000 C   0  0
    8.9084   10.0733    0.0000 C   0  0
    8.1794    9.6558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012271

> <Synonyms>
LMGL03012271

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012271

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24951

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1010    7.3848    0.0000 C   0  0
   21.3803    6.9699    0.0000 C   0  0  1  0  0  0
   20.6599    7.3848    0.0000 C   0  0
   19.9392    6.9699    0.0000 O   0  0
   19.2188    7.3848    0.0000 C   0  0
   19.2188    8.2176    0.0000 O   0  0
   20.9639    6.2494    0.0000 O   0  0
   20.2434    5.8330    0.0000 C   0  0
   20.2434    5.0000    0.0000 O   0  0
   19.5230    6.2494    0.0000 C   0  0
   18.4983    6.9699    0.0000 C   0  0
   22.1010    8.2169    0.0000 O   0  0
   22.6893    8.8053    0.0000 C   0  0
   22.6893    9.6373    0.0000 C   0  0
   23.4099    8.3891    0.0000 O   0  0
   18.7969    5.8330    0.0000 C   0  0
   18.0708    6.2494    0.0000 C   0  0
   17.3446    5.8330    0.0000 C   0  0
   16.6185    6.2494    0.0000 C   0  0
   15.8923    5.8330    0.0000 C   0  0
   15.1662    6.2494    0.0000 C   0  0
   14.4400    5.8330    0.0000 C   0  0
   13.7139    6.2494    0.0000 C   0  0
   12.9877    6.2494    0.0000 C   0  0
   12.2615    5.8330    0.0000 C   0  0
   11.5354    6.2494    0.0000 C   0  0
   10.8092    6.2494    0.0000 C   0  0
   10.0831    5.8330    0.0000 C   0  0
    9.3569    6.2494    0.0000 C   0  0
    8.6308    6.2494    0.0000 C   0  0
    7.9046    5.8330    0.0000 C   0  0
    7.1785    6.2494    0.0000 C   0  0
    6.4523    5.8330    0.0000 C   0  0
    5.7262    6.2494    0.0000 C   0  0
    5.0000    5.8330    0.0000 C   0  0
   17.7723    7.3848    0.0000 C   0  0
   17.0461    6.9699    0.0000 C   0  0
   16.3199    7.3848    0.0000 C   0  0
   15.5938    6.9699    0.0000 C   0  0
   14.8676    7.3848    0.0000 C   0  0
   14.1415    6.9699    0.0000 C   0  0
   13.4153    7.3848    0.0000 C   0  0
   12.6892    6.9699    0.0000 C   0  0
   11.9630    7.3848    0.0000 C   0  0
   11.2369    6.9699    0.0000 C   0  0
   10.5107    7.3848    0.0000 C   0  0
    9.7846    6.9699    0.0000 C   0  0
    9.0584    7.3848    0.0000 C   0  0
    8.3322    6.9699    0.0000 C   0  0
    7.6061    7.3848    0.0000 C   0  0
    6.8799    6.9699    0.0000 C   0  0
    6.1538    7.3848    0.0000 C   0  0
   21.9638   10.0533    0.0000 C   0  0
   21.2376    9.6374    0.0000 C   0  0
   20.5115   10.0533    0.0000 C   0  0
   19.7853    9.6374    0.0000 C   0  0
   19.0592   10.0533    0.0000 C   0  0
   18.3330   10.0533    0.0000 C   0  0
   17.6069    9.6374    0.0000 C   0  0
   16.8807   10.0533    0.0000 C   0  0
   16.1545   10.0533    0.0000 C   0  0
   15.4284    9.6374    0.0000 C   0  0
   14.7022   10.0533    0.0000 C   0  0
   13.9761   10.0533    0.0000 C   0  0
   13.2499    9.6374    0.0000 C   0  0
   12.5238   10.0533    0.0000 C   0  0
   11.7976   10.0533    0.0000 C   0  0
   11.0715    9.6374    0.0000 C   0  0
   10.3453   10.0533    0.0000 C   0  0
    9.6192    9.6374    0.0000 C   0  0
    8.8930   10.0533    0.0000 C   0  0
    8.1668    9.6374    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012272

> <Synonyms>
LMGL03012272

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012272

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24952

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0351    7.3756    0.0000 C   0  0
   21.3172    6.9623    0.0000 C   0  0  1  0  0  0
   20.5995    7.3756    0.0000 C   0  0
   19.8816    6.9623    0.0000 O   0  0
   19.1640    7.3756    0.0000 C   0  0
   19.1640    8.2052    0.0000 O   0  0
   20.9023    6.2446    0.0000 O   0  0
   20.1846    5.8297    0.0000 C   0  0
   20.1846    5.0000    0.0000 O   0  0
   19.4670    6.2446    0.0000 C   0  0
   18.4462    6.9623    0.0000 C   0  0
   22.0351    8.2045    0.0000 O   0  0
   22.6211    8.7906    0.0000 C   0  0
   22.6211    9.6194    0.0000 C   0  0
   23.3389    8.3761    0.0000 O   0  0
   18.7437    5.8297    0.0000 C   0  0
   18.0204    6.2446    0.0000 C   0  0
   17.2970    5.8297    0.0000 C   0  0
   16.5737    6.2446    0.0000 C   0  0
   15.8503    5.8297    0.0000 C   0  0
   15.1270    6.2446    0.0000 C   0  0
   14.4036    5.8297    0.0000 C   0  0
   13.6802    6.2446    0.0000 C   0  0
   12.9569    5.8297    0.0000 C   0  0
   12.2335    6.2446    0.0000 C   0  0
   11.5102    5.8297    0.0000 C   0  0
   10.7868    5.8297    0.0000 C   0  0
   10.0635    6.2446    0.0000 C   0  0
    9.3401    5.8297    0.0000 C   0  0
    8.6168    6.2446    0.0000 C   0  0
    7.8934    5.8297    0.0000 C   0  0
    7.1701    6.2446    0.0000 C   0  0
    6.4467    5.8297    0.0000 C   0  0
    5.7234    6.2446    0.0000 C   0  0
    5.0000    5.8297    0.0000 C   0  0
   17.7230    7.3756    0.0000 C   0  0
   16.9996    6.9623    0.0000 C   0  0
   16.2763    7.3756    0.0000 C   0  0
   15.5529    6.9623    0.0000 C   0  0
   14.8296    7.3756    0.0000 C   0  0
   14.1062    6.9623    0.0000 C   0  0
   13.3829    7.3756    0.0000 C   0  0
   12.6595    6.9623    0.0000 C   0  0
   11.9362    7.3756    0.0000 C   0  0
   11.2128    6.9623    0.0000 C   0  0
   10.4895    7.3756    0.0000 C   0  0
    9.7661    6.9623    0.0000 C   0  0
    9.0427    7.3756    0.0000 C   0  0
    8.3194    6.9623    0.0000 C   0  0
    7.5960    7.3756    0.0000 C   0  0
    6.8727    6.9623    0.0000 C   0  0
    6.1493    7.3756    0.0000 C   0  0
    5.4260    6.9623    0.0000 C   0  0
   21.8983   10.0338    0.0000 C   0  0
   21.1750    9.6195    0.0000 C   0  0
   20.4516   10.0338    0.0000 C   0  0
   19.7283    9.6195    0.0000 C   0  0
   19.0049   10.0338    0.0000 C   0  0
   18.2816   10.0338    0.0000 C   0  0
   17.5582    9.6195    0.0000 C   0  0
   16.8349   10.0338    0.0000 C   0  0
   16.1115   10.0338    0.0000 C   0  0
   15.3882    9.6195    0.0000 C   0  0
   14.6648   10.0338    0.0000 C   0  0
   13.9415   10.0338    0.0000 C   0  0
   13.2181    9.6195    0.0000 C   0  0
   12.4947   10.0338    0.0000 C   0  0
   11.7714   10.0338    0.0000 C   0  0
   11.0480    9.6195    0.0000 C   0  0
   10.3247   10.0338    0.0000 C   0  0
    9.6013    9.6195    0.0000 C   0  0
    8.8780   10.0338    0.0000 C   0  0
    8.1546    9.6195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012273

> <Synonyms>
LMGL03012273

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012273

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24953

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0349    7.3756    0.0000 C   0  0
   21.3169    6.9623    0.0000 C   0  0  1  0  0  0
   20.5993    7.3756    0.0000 C   0  0
   19.8814    6.9623    0.0000 O   0  0
   19.1638    7.3756    0.0000 C   0  0
   19.1638    8.2051    0.0000 O   0  0
   20.9021    6.2446    0.0000 O   0  0
   20.1844    5.8297    0.0000 C   0  0
   20.1844    5.0000    0.0000 O   0  0
   19.4668    6.2446    0.0000 C   0  0
   18.4461    6.9623    0.0000 C   0  0
   22.0349    8.2044    0.0000 O   0  0
   22.6209    8.7905    0.0000 C   0  0
   22.6209    9.6194    0.0000 C   0  0
   23.3387    8.3760    0.0000 O   0  0
   18.7436    5.8297    0.0000 C   0  0
   18.0202    6.2446    0.0000 C   0  0
   17.2969    5.8297    0.0000 C   0  0
   16.5735    6.2446    0.0000 C   0  0
   15.8502    5.8297    0.0000 C   0  0
   15.1268    6.2446    0.0000 C   0  0
   14.4035    5.8297    0.0000 C   0  0
   13.6801    6.2446    0.0000 C   0  0
   12.9568    5.8297    0.0000 C   0  0
   12.2334    6.2446    0.0000 C   0  0
   11.5101    5.8297    0.0000 C   0  0
   10.7868    6.2446    0.0000 C   0  0
   10.0634    5.8297    0.0000 C   0  0
    9.3401    6.2446    0.0000 C   0  0
    8.6167    5.8297    0.0000 C   0  0
    7.8934    6.2446    0.0000 C   0  0
    7.1700    5.8297    0.0000 C   0  0
    6.4467    6.2446    0.0000 C   0  0
    5.7233    5.8297    0.0000 C   0  0
    5.0000    6.2446    0.0000 C   0  0
   17.7228    7.3756    0.0000 C   0  0
   16.9995    6.9623    0.0000 C   0  0
   16.2761    7.3756    0.0000 C   0  0
   15.5528    6.9623    0.0000 C   0  0
   14.8295    7.3756    0.0000 C   0  0
   14.1061    6.9623    0.0000 C   0  0
   13.3828    7.3756    0.0000 C   0  0
   12.6594    6.9623    0.0000 C   0  0
   11.9361    7.3756    0.0000 C   0  0
   11.2127    7.3756    0.0000 C   0  0
   10.4894    6.9623    0.0000 C   0  0
    9.7660    7.3756    0.0000 C   0  0
    9.0427    6.9623    0.0000 C   0  0
    8.3193    7.3756    0.0000 C   0  0
    7.5960    6.9623    0.0000 C   0  0
    6.8727    7.3756    0.0000 C   0  0
    6.1493    6.9623    0.0000 C   0  0
    5.4260    7.3756    0.0000 C   0  0
   21.8981   10.0338    0.0000 C   0  0
   21.1748    9.6195    0.0000 C   0  0
   20.4514   10.0338    0.0000 C   0  0
   19.7281    9.6195    0.0000 C   0  0
   19.0048   10.0338    0.0000 C   0  0
   18.2814   10.0338    0.0000 C   0  0
   17.5581    9.6195    0.0000 C   0  0
   16.8347   10.0338    0.0000 C   0  0
   16.1114   10.0338    0.0000 C   0  0
   15.3880    9.6195    0.0000 C   0  0
   14.6647   10.0338    0.0000 C   0  0
   13.9413   10.0338    0.0000 C   0  0
   13.2180    9.6195    0.0000 C   0  0
   12.4947   10.0338    0.0000 C   0  0
   11.7713   10.0338    0.0000 C   0  0
   11.0480    9.6195    0.0000 C   0  0
   10.3246   10.0338    0.0000 C   0  0
    9.6013    9.6195    0.0000 C   0  0
    8.8779   10.0338    0.0000 C   0  0
    8.1546    9.6195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012274

> <Synonyms>
LMGL03012274

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012274

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24954

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6421    7.3803    0.0000 C   0  0
   20.9228    6.9662    0.0000 C   0  0  1  0  0  0
   20.2037    7.3803    0.0000 C   0  0
   19.4844    6.9662    0.0000 O   0  0
   18.7653    7.3803    0.0000 C   0  0
   18.7653    8.2115    0.0000 O   0  0
   20.5071    6.2470    0.0000 O   0  0
   19.7880    5.8314    0.0000 C   0  0
   19.7880    5.0000    0.0000 O   0  0
   19.0689    6.2470    0.0000 C   0  0
   18.0462    6.9662    0.0000 C   0  0
   21.6421    8.2108    0.0000 O   0  0
   22.2293    8.7981    0.0000 C   0  0
   22.2293    9.6286    0.0000 C   0  0
   22.9486    8.3828    0.0000 O   0  0
   18.3442    5.8314    0.0000 C   0  0
   17.6194    6.2470    0.0000 C   0  0
   16.8946    5.8314    0.0000 C   0  0
   16.1698    6.2470    0.0000 C   0  0
   15.4451    5.8314    0.0000 C   0  0
   14.7203    6.2470    0.0000 C   0  0
   13.9955    5.8314    0.0000 C   0  0
   13.2707    6.2470    0.0000 C   0  0
   12.5459    5.8314    0.0000 C   0  0
   11.8211    6.2470    0.0000 C   0  0
   11.0963    5.8314    0.0000 C   0  0
   10.3715    6.2470    0.0000 C   0  0
    9.6467    5.8314    0.0000 C   0  0
    8.9219    6.2470    0.0000 C   0  0
    8.1971    5.8314    0.0000 C   0  0
    7.4723    6.2470    0.0000 C   0  0
    6.7476    5.8314    0.0000 C   0  0
    6.0228    6.2470    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3215    7.3803    0.0000 C   0  0
   16.5967    6.9662    0.0000 C   0  0
   15.8719    7.3803    0.0000 C   0  0
   15.1471    6.9662    0.0000 C   0  0
   14.4223    7.3803    0.0000 C   0  0
   13.6975    6.9662    0.0000 C   0  0
   12.9727    7.3803    0.0000 C   0  0
   12.2479    6.9662    0.0000 C   0  0
   11.5231    7.3803    0.0000 C   0  0
   10.7983    7.3803    0.0000 C   0  0
   10.0735    6.9662    0.0000 C   0  0
    9.3488    7.3803    0.0000 C   0  0
    8.6240    7.3803    0.0000 C   0  0
    7.8992    6.9662    0.0000 C   0  0
    7.1744    7.3803    0.0000 C   0  0
    6.4496    6.9662    0.0000 C   0  0
    5.7248    7.3803    0.0000 C   0  0
    5.0000    6.9662    0.0000 C   0  0
   21.5051   10.0438    0.0000 C   0  0
   20.7803    9.6287    0.0000 C   0  0
   20.0555   10.0438    0.0000 C   0  0
   19.3307    9.6287    0.0000 C   0  0
   18.6060   10.0438    0.0000 C   0  0
   17.8812   10.0438    0.0000 C   0  0
   17.1564    9.6287    0.0000 C   0  0
   16.4316   10.0438    0.0000 C   0  0
   15.7068   10.0438    0.0000 C   0  0
   14.9820    9.6287    0.0000 C   0  0
   14.2572   10.0438    0.0000 C   0  0
   13.5324   10.0438    0.0000 C   0  0
   12.8076    9.6287    0.0000 C   0  0
   12.0828   10.0438    0.0000 C   0  0
   11.3580   10.0438    0.0000 C   0  0
   10.6332    9.6287    0.0000 C   0  0
    9.9085   10.0438    0.0000 C   0  0
    9.1837    9.6287    0.0000 C   0  0
    8.4589   10.0438    0.0000 C   0  0
    7.7341    9.6287    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012275

> <Synonyms>
LMGL03012275

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012275

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24955

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8359    7.4081    0.0000 C   0  0
   21.1082    6.9891    0.0000 C   0  0  1  0  0  0
   20.3807    7.4081    0.0000 C   0  0
   19.6530    6.9891    0.0000 O   0  0
   18.9256    7.4081    0.0000 C   0  0
   18.9256    8.2489    0.0000 O   0  0
   20.6877    6.2616    0.0000 O   0  0
   19.9601    5.8411    0.0000 C   0  0
   19.9601    5.0000    0.0000 O   0  0
   19.2327    6.2616    0.0000 C   0  0
   18.1980    6.9891    0.0000 C   0  0
   21.8359    8.2482    0.0000 O   0  0
   22.4299    8.8423    0.0000 C   0  0
   22.4299    9.6825    0.0000 C   0  0
   23.1575    8.4221    0.0000 O   0  0
   18.4996    5.8411    0.0000 C   0  0
   17.7664    6.2616    0.0000 C   0  0
   17.0331    5.8411    0.0000 C   0  0
   16.2999    5.8411    0.0000 C   0  0
   15.5667    6.2616    0.0000 C   0  0
   14.8334    5.8411    0.0000 C   0  0
   14.1002    5.8411    0.0000 C   0  0
   13.3670    6.2616    0.0000 C   0  0
   12.6337    5.8411    0.0000 C   0  0
   11.9005    5.8411    0.0000 C   0  0
   11.1673    6.2616    0.0000 C   0  0
   10.4341    5.8411    0.0000 C   0  0
    9.7008    5.8411    0.0000 C   0  0
    8.9676    6.2616    0.0000 C   0  0
    8.2344    5.8411    0.0000 C   0  0
    7.5011    5.8411    0.0000 C   0  0
    6.7679    6.2616    0.0000 C   0  0
    6.0347    5.8411    0.0000 C   0  0
   17.4649    7.4081    0.0000 C   0  0
   16.7317    6.9891    0.0000 C   0  0
   15.9985    7.4081    0.0000 C   0  0
   15.2652    6.9891    0.0000 C   0  0
   14.5320    7.4081    0.0000 C   0  0
   13.7988    6.9891    0.0000 C   0  0
   13.0655    6.9891    0.0000 C   0  0
   12.3323    7.4081    0.0000 C   0  0
   11.5991    6.9891    0.0000 C   0  0
   10.8658    6.9891    0.0000 C   0  0
   10.1326    7.4081    0.0000 C   0  0
    9.3994    6.9891    0.0000 C   0  0
    8.6662    6.9891    0.0000 C   0  0
    7.9329    7.4081    0.0000 C   0  0
    7.1997    6.9891    0.0000 C   0  0
    6.4665    7.4081    0.0000 C   0  0
    5.7332    6.9891    0.0000 C   0  0
    5.0000    7.4081    0.0000 C   0  0
   21.6973   10.1026    0.0000 C   0  0
   20.9641    9.6826    0.0000 C   0  0
   20.2308   10.1026    0.0000 C   0  0
   19.4976    9.6826    0.0000 C   0  0
   18.7644   10.1026    0.0000 C   0  0
   18.0311   10.1026    0.0000 C   0  0
   17.2979    9.6826    0.0000 C   0  0
   16.5647   10.1026    0.0000 C   0  0
   15.8314   10.1026    0.0000 C   0  0
   15.0982    9.6826    0.0000 C   0  0
   14.3650   10.1026    0.0000 C   0  0
   13.6318   10.1026    0.0000 C   0  0
   12.8985    9.6826    0.0000 C   0  0
   12.1653   10.1026    0.0000 C   0  0
   11.4321   10.1026    0.0000 C   0  0
   10.6988    9.6826    0.0000 C   0  0
    9.9656   10.1026    0.0000 C   0  0
    9.2324    9.6826    0.0000 C   0  0
    8.4991   10.1026    0.0000 C   0  0
    7.7659    9.6826    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012276

> <Synonyms>
LMGL03012276

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012276

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24956

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8357    7.4080    0.0000 C   0  0
   21.1079    6.9891    0.0000 C   0  0  1  0  0  0
   20.3805    7.4080    0.0000 C   0  0
   19.6528    6.9891    0.0000 O   0  0
   18.9254    7.4080    0.0000 C   0  0
   18.9254    8.2489    0.0000 O   0  0
   20.6875    6.2615    0.0000 O   0  0
   19.9599    5.8411    0.0000 C   0  0
   19.9599    5.0000    0.0000 O   0  0
   19.2325    6.2615    0.0000 C   0  0
   18.1979    6.9891    0.0000 C   0  0
   21.8357    8.2482    0.0000 O   0  0
   22.4297    8.8423    0.0000 C   0  0
   22.4297    9.6824    0.0000 C   0  0
   23.1573    8.4221    0.0000 O   0  0
   18.4994    5.8411    0.0000 C   0  0
   17.7662    6.2615    0.0000 C   0  0
   17.0330    5.8411    0.0000 C   0  0
   16.2997    5.8411    0.0000 C   0  0
   15.5665    6.2615    0.0000 C   0  0
   14.8333    5.8411    0.0000 C   0  0
   14.1001    5.8411    0.0000 C   0  0
   13.3669    6.2615    0.0000 C   0  0
   12.6336    5.8411    0.0000 C   0  0
   11.9004    5.8411    0.0000 C   0  0
   11.1672    6.2615    0.0000 C   0  0
   10.4340    5.8411    0.0000 C   0  0
    9.7008    5.8411    0.0000 C   0  0
    8.9675    6.2615    0.0000 C   0  0
    8.2343    5.8411    0.0000 C   0  0
    7.5011    6.2615    0.0000 C   0  0
    6.7679    5.8411    0.0000 C   0  0
    6.0347    6.2615    0.0000 C   0  0
   17.4648    7.4080    0.0000 C   0  0
   16.7315    6.9891    0.0000 C   0  0
   15.9983    7.4080    0.0000 C   0  0
   15.2651    7.4080    0.0000 C   0  0
   14.5319    6.9891    0.0000 C   0  0
   13.7986    7.4080    0.0000 C   0  0
   13.0654    7.4080    0.0000 C   0  0
   12.3322    6.9891    0.0000 C   0  0
   11.5990    7.4080    0.0000 C   0  0
   10.8658    7.4080    0.0000 C   0  0
   10.1325    6.9891    0.0000 C   0  0
    9.3993    7.4080    0.0000 C   0  0
    8.6661    7.4080    0.0000 C   0  0
    7.9329    6.9891    0.0000 C   0  0
    7.1997    7.4080    0.0000 C   0  0
    6.4664    6.9891    0.0000 C   0  0
    5.7332    7.4080    0.0000 C   0  0
    5.0000    6.9891    0.0000 C   0  0
   21.6971   10.1025    0.0000 C   0  0
   20.9638    9.6825    0.0000 C   0  0
   20.2306   10.1025    0.0000 C   0  0
   19.4974    9.6825    0.0000 C   0  0
   18.7642   10.1025    0.0000 C   0  0
   18.0310   10.1025    0.0000 C   0  0
   17.2977    9.6825    0.0000 C   0  0
   16.5645   10.1025    0.0000 C   0  0
   15.8313   10.1025    0.0000 C   0  0
   15.0981    9.6825    0.0000 C   0  0
   14.3649   10.1025    0.0000 C   0  0
   13.6316   10.1025    0.0000 C   0  0
   12.8984    9.6825    0.0000 C   0  0
   12.1652   10.1025    0.0000 C   0  0
   11.4320   10.1025    0.0000 C   0  0
   10.6988    9.6825    0.0000 C   0  0
    9.9655   10.1025    0.0000 C   0  0
    9.2323    9.6825    0.0000 C   0  0
    8.4991   10.1025    0.0000 C   0  0
    7.7659    9.6825    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012277

> <Synonyms>
LMGL03012277

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012277

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24957

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2020    7.3989    0.0000 C   0  0
   21.4771    6.9815    0.0000 C   0  0  1  0  0  0
   20.7524    7.3989    0.0000 C   0  0
   20.0274    6.9815    0.0000 O   0  0
   19.3028    7.3989    0.0000 C   0  0
   19.3028    8.2366    0.0000 O   0  0
   21.0582    6.2568    0.0000 O   0  0
   20.3334    5.8379    0.0000 C   0  0
   20.3334    5.0000    0.0000 O   0  0
   19.6088    6.2568    0.0000 C   0  0
   18.5780    6.9815    0.0000 C   0  0
   22.2020    8.2359    0.0000 O   0  0
   22.7938    8.8277    0.0000 C   0  0
   22.7938    9.6647    0.0000 C   0  0
   23.5187    8.4091    0.0000 O   0  0
   18.8784    5.8379    0.0000 C   0  0
   18.1480    6.2568    0.0000 C   0  0
   17.4175    5.8379    0.0000 C   0  0
   16.6871    6.2568    0.0000 C   0  0
   15.9566    5.8379    0.0000 C   0  0
   15.2262    5.8379    0.0000 C   0  0
   14.4958    6.2568    0.0000 C   0  0
   13.7653    5.8379    0.0000 C   0  0
   13.0349    5.8379    0.0000 C   0  0
   12.3044    6.2568    0.0000 C   0  0
   11.5740    5.8379    0.0000 C   0  0
   10.8435    5.8379    0.0000 C   0  0
   10.1131    6.2568    0.0000 C   0  0
    9.3827    5.8379    0.0000 C   0  0
    8.6522    5.8379    0.0000 C   0  0
    7.9218    6.2568    0.0000 C   0  0
    7.1913    5.8379    0.0000 C   0  0
    6.4609    5.8379    0.0000 C   0  0
    5.7304    6.2568    0.0000 C   0  0
    5.0000    5.8379    0.0000 C   0  0
   17.8477    7.3989    0.0000 C   0  0
   17.1172    6.9815    0.0000 C   0  0
   16.3868    7.3989    0.0000 C   0  0
   15.6564    6.9815    0.0000 C   0  0
   14.9259    7.3989    0.0000 C   0  0
   14.1955    6.9815    0.0000 C   0  0
   13.4650    7.3989    0.0000 C   0  0
   12.7346    6.9815    0.0000 C   0  0
   12.0041    7.3989    0.0000 C   0  0
   11.2737    6.9815    0.0000 C   0  0
   10.5433    7.3989    0.0000 C   0  0
    9.8128    6.9815    0.0000 C   0  0
    9.0824    7.3989    0.0000 C   0  0
    8.3519    6.9815    0.0000 C   0  0
    7.6215    7.3989    0.0000 C   0  0
    6.8910    6.9815    0.0000 C   0  0
   22.0640   10.0832    0.0000 C   0  0
   21.3335    9.6648    0.0000 C   0  0
   20.6031   10.0832    0.0000 C   0  0
   19.8726    9.6648    0.0000 C   0  0
   19.1422   10.0832    0.0000 C   0  0
   18.4117   10.0832    0.0000 C   0  0
   17.6813    9.6648    0.0000 C   0  0
   16.9509   10.0832    0.0000 C   0  0
   16.2204   10.0832    0.0000 C   0  0
   15.4900    9.6648    0.0000 C   0  0
   14.7595   10.0832    0.0000 C   0  0
   14.0291   10.0832    0.0000 C   0  0
   13.2986    9.6648    0.0000 C   0  0
   12.5682   10.0832    0.0000 C   0  0
   11.8378   10.0832    0.0000 C   0  0
   11.1073    9.6648    0.0000 C   0  0
   10.3769   10.0832    0.0000 C   0  0
    9.6464   10.0832    0.0000 C   0  0
    8.9160    9.6648    0.0000 C   0  0
    8.1855   10.0832    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012278

> <Synonyms>
LMGL03012278

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012278

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24958

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2018    7.3989    0.0000 C   0  0
   21.4769    6.9815    0.0000 C   0  0  1  0  0  0
   20.7522    7.3989    0.0000 C   0  0
   20.0272    6.9815    0.0000 O   0  0
   19.3026    7.3989    0.0000 C   0  0
   19.3026    8.2365    0.0000 O   0  0
   21.0580    6.2568    0.0000 O   0  0
   20.3332    5.8379    0.0000 C   0  0
   20.3332    5.0000    0.0000 O   0  0
   19.6086    6.2568    0.0000 C   0  0
   18.5778    6.9815    0.0000 C   0  0
   22.2018    8.2358    0.0000 O   0  0
   22.7936    8.8277    0.0000 C   0  0
   22.7936    9.6646    0.0000 C   0  0
   23.5184    8.4091    0.0000 O   0  0
   18.8782    5.8379    0.0000 C   0  0
   18.1478    6.2568    0.0000 C   0  0
   17.4174    5.8379    0.0000 C   0  0
   16.6869    6.2568    0.0000 C   0  0
   15.9565    5.8379    0.0000 C   0  0
   15.2261    5.8379    0.0000 C   0  0
   14.4956    6.2568    0.0000 C   0  0
   13.7652    5.8379    0.0000 C   0  0
   13.0348    5.8379    0.0000 C   0  0
   12.3043    6.2568    0.0000 C   0  0
   11.5739    5.8379    0.0000 C   0  0
   10.8435    5.8379    0.0000 C   0  0
   10.1130    6.2568    0.0000 C   0  0
    9.3826    5.8379    0.0000 C   0  0
    8.6522    5.8379    0.0000 C   0  0
    7.9217    6.2568    0.0000 C   0  0
    7.1913    5.8379    0.0000 C   0  0
    6.4609    6.2568    0.0000 C   0  0
    5.7304    5.8379    0.0000 C   0  0
    5.0000    6.2568    0.0000 C   0  0
   17.8475    7.3989    0.0000 C   0  0
   17.1171    6.9815    0.0000 C   0  0
   16.3866    7.3989    0.0000 C   0  0
   15.6562    6.9815    0.0000 C   0  0
   14.9258    7.3989    0.0000 C   0  0
   14.1953    6.9815    0.0000 C   0  0
   13.4649    7.3989    0.0000 C   0  0
   12.7345    7.3989    0.0000 C   0  0
   12.0040    6.9815    0.0000 C   0  0
   11.2736    7.3989    0.0000 C   0  0
   10.5432    6.9815    0.0000 C   0  0
    9.8127    7.3989    0.0000 C   0  0
    9.0823    6.9815    0.0000 C   0  0
    8.3519    7.3989    0.0000 C   0  0
    7.6214    6.9815    0.0000 C   0  0
    6.8910    7.3989    0.0000 C   0  0
   22.0637   10.0831    0.0000 C   0  0
   21.3333    9.6647    0.0000 C   0  0
   20.6029   10.0831    0.0000 C   0  0
   19.8724    9.6647    0.0000 C   0  0
   19.1420   10.0831    0.0000 C   0  0
   18.4116   10.0831    0.0000 C   0  0
   17.6811    9.6647    0.0000 C   0  0
   16.9507   10.0831    0.0000 C   0  0
   16.2203   10.0831    0.0000 C   0  0
   15.4898    9.6647    0.0000 C   0  0
   14.7594   10.0831    0.0000 C   0  0
   14.0290   10.0831    0.0000 C   0  0
   13.2985    9.6647    0.0000 C   0  0
   12.5681   10.0831    0.0000 C   0  0
   11.8377   10.0831    0.0000 C   0  0
   11.1072    9.6647    0.0000 C   0  0
   10.3768   10.0831    0.0000 C   0  0
    9.6464   10.0831    0.0000 C   0  0
    8.9159    9.6647    0.0000 C   0  0
    8.1855   10.0831    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012279

> <Synonyms>
LMGL03012279

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012279

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24959

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1689    7.3943    0.0000 C   0  0
   21.4453    6.9777    0.0000 C   0  0  1  0  0  0
   20.7221    7.3943    0.0000 C   0  0
   19.9985    6.9777    0.0000 O   0  0
   19.2752    7.3943    0.0000 C   0  0
   19.2752    8.2303    0.0000 O   0  0
   21.0272    6.2543    0.0000 O   0  0
   20.3039    5.8363    0.0000 C   0  0
   20.3039    5.0000    0.0000 O   0  0
   19.5806    6.2543    0.0000 C   0  0
   18.5519    6.9777    0.0000 C   0  0
   22.1689    8.2296    0.0000 O   0  0
   22.7595    8.8203    0.0000 C   0  0
   22.7595    9.6557    0.0000 C   0  0
   23.4830    8.4026    0.0000 O   0  0
   18.8517    5.8363    0.0000 C   0  0
   18.1226    6.2543    0.0000 C   0  0
   17.3936    5.8363    0.0000 C   0  0
   16.6646    6.2543    0.0000 C   0  0
   15.9355    5.8363    0.0000 C   0  0
   15.2065    6.2543    0.0000 C   0  0
   14.4775    5.8363    0.0000 C   0  0
   13.7484    6.2543    0.0000 C   0  0
   13.0194    5.8363    0.0000 C   0  0
   12.2904    6.2543    0.0000 C   0  0
   11.5613    5.8363    0.0000 C   0  0
   10.8323    5.8363    0.0000 C   0  0
   10.1032    6.2543    0.0000 C   0  0
    9.3742    5.8363    0.0000 C   0  0
    8.6452    5.8363    0.0000 C   0  0
    7.9161    6.2543    0.0000 C   0  0
    7.1871    5.8363    0.0000 C   0  0
    6.4581    6.2543    0.0000 C   0  0
    5.7290    5.8363    0.0000 C   0  0
    5.0000    6.2543    0.0000 C   0  0
   17.8229    7.3943    0.0000 C   0  0
   17.0939    6.9777    0.0000 C   0  0
   16.3648    7.3943    0.0000 C   0  0
   15.6358    6.9777    0.0000 C   0  0
   14.9068    7.3943    0.0000 C   0  0
   14.1777    6.9777    0.0000 C   0  0
   13.4487    7.3943    0.0000 C   0  0
   12.7197    7.3943    0.0000 C   0  0
   11.9906    6.9777    0.0000 C   0  0
   11.2616    7.3943    0.0000 C   0  0
   10.5326    7.3943    0.0000 C   0  0
    9.8035    6.9777    0.0000 C   0  0
    9.0745    7.3943    0.0000 C   0  0
    8.3455    6.9777    0.0000 C   0  0
    7.6164    7.3943    0.0000 C   0  0
    6.8874    6.9777    0.0000 C   0  0
   22.0311   10.0734    0.0000 C   0  0
   21.3020    9.6558    0.0000 C   0  0
   20.5730   10.0734    0.0000 C   0  0
   19.8440    9.6558    0.0000 C   0  0
   19.1149   10.0734    0.0000 C   0  0
   18.3859   10.0734    0.0000 C   0  0
   17.6569    9.6558    0.0000 C   0  0
   16.9278   10.0734    0.0000 C   0  0
   16.1988   10.0734    0.0000 C   0  0
   15.4698    9.6558    0.0000 C   0  0
   14.7407   10.0734    0.0000 C   0  0
   14.0117   10.0734    0.0000 C   0  0
   13.2827    9.6558    0.0000 C   0  0
   12.5536   10.0734    0.0000 C   0  0
   11.8246   10.0734    0.0000 C   0  0
   11.0955    9.6558    0.0000 C   0  0
   10.3665   10.0734    0.0000 C   0  0
    9.6375   10.0734    0.0000 C   0  0
    8.9084    9.6558    0.0000 C   0  0
    8.1794   10.0734    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012280

> <Synonyms>
LMGL03012280

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012280

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24960

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2342    7.4034    0.0000 C   0  0
   21.5079    6.9852    0.0000 C   0  0  1  0  0  0
   20.7819    7.4034    0.0000 C   0  0
   20.0555    6.9852    0.0000 O   0  0
   19.3295    7.4034    0.0000 C   0  0
   19.3295    8.2426    0.0000 O   0  0
   21.0882    6.2591    0.0000 O   0  0
   20.3621    5.8394    0.0000 C   0  0
   20.3621    5.0000    0.0000 O   0  0
   19.6361    6.2591    0.0000 C   0  0
   18.6034    6.9852    0.0000 C   0  0
   22.2342    8.2419    0.0000 O   0  0
   22.8271    8.8349    0.0000 C   0  0
   22.8271    9.6734    0.0000 C   0  0
   23.5533    8.4155    0.0000 O   0  0
   18.9044    5.8394    0.0000 C   0  0
   18.1726    6.2591    0.0000 C   0  0
   17.4407    5.8394    0.0000 C   0  0
   16.7089    6.2591    0.0000 C   0  0
   15.9771    5.8394    0.0000 C   0  0
   15.2453    6.2591    0.0000 C   0  0
   14.5135    5.8394    0.0000 C   0  0
   13.7817    6.2591    0.0000 C   0  0
   13.0499    6.2591    0.0000 C   0  0
   12.3181    5.8394    0.0000 C   0  0
   11.5863    6.2591    0.0000 C   0  0
   10.8545    6.2591    0.0000 C   0  0
   10.1227    5.8394    0.0000 C   0  0
    9.3909    6.2591    0.0000 C   0  0
    8.6590    6.2591    0.0000 C   0  0
    7.9272    5.8394    0.0000 C   0  0
    7.1954    6.2591    0.0000 C   0  0
    6.4636    5.8394    0.0000 C   0  0
    5.7318    6.2591    0.0000 C   0  0
    5.0000    5.8394    0.0000 C   0  0
   17.8717    7.4034    0.0000 C   0  0
   17.1399    6.9852    0.0000 C   0  0
   16.4081    7.4034    0.0000 C   0  0
   15.6763    6.9852    0.0000 C   0  0
   14.9445    7.4034    0.0000 C   0  0
   14.2127    6.9852    0.0000 C   0  0
   13.4809    7.4034    0.0000 C   0  0
   12.7490    7.4034    0.0000 C   0  0
   12.0172    6.9852    0.0000 C   0  0
   11.2854    7.4034    0.0000 C   0  0
   10.5536    7.4034    0.0000 C   0  0
    9.8218    6.9852    0.0000 C   0  0
    9.0900    7.4034    0.0000 C   0  0
    8.3582    7.4034    0.0000 C   0  0
    7.6264    6.9852    0.0000 C   0  0
    6.8946    7.4034    0.0000 C   0  0
   22.0959   10.0927    0.0000 C   0  0
   21.3641    9.6735    0.0000 C   0  0
   20.6322   10.0927    0.0000 C   0  0
   19.9004    9.6735    0.0000 C   0  0
   19.1686   10.0927    0.0000 C   0  0
   18.4368   10.0927    0.0000 C   0  0
   17.7050    9.6735    0.0000 C   0  0
   16.9732   10.0927    0.0000 C   0  0
   16.2414   10.0927    0.0000 C   0  0
   15.5096    9.6735    0.0000 C   0  0
   14.7778   10.0927    0.0000 C   0  0
   14.0460   10.0927    0.0000 C   0  0
   13.3142    9.6735    0.0000 C   0  0
   12.5824   10.0927    0.0000 C   0  0
   11.8505   10.0927    0.0000 C   0  0
   11.1187    9.6735    0.0000 C   0  0
   10.3869   10.0927    0.0000 C   0  0
    9.6551   10.0927    0.0000 C   0  0
    8.9233    9.6735    0.0000 C   0  0
    8.1915   10.0927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012281

> <Synonyms>
LMGL03012281

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012281

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24961

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0691    7.3804    0.0000 C   0  0
   21.3497    6.9662    0.0000 C   0  0  1  0  0  0
   20.6307    7.3804    0.0000 C   0  0
   19.9113    6.9662    0.0000 O   0  0
   19.1922    7.3804    0.0000 C   0  0
   19.1922    8.2116    0.0000 O   0  0
   20.9341    6.2471    0.0000 O   0  0
   20.2149    5.8314    0.0000 C   0  0
   20.2149    5.0000    0.0000 O   0  0
   19.4959    6.2471    0.0000 C   0  0
   18.4731    6.9662    0.0000 C   0  0
   22.0691    8.2109    0.0000 O   0  0
   22.6563    8.7981    0.0000 C   0  0
   22.6563    9.6286    0.0000 C   0  0
   23.3755    8.3828    0.0000 O   0  0
   18.7712    5.8314    0.0000 C   0  0
   18.0464    6.2471    0.0000 C   0  0
   17.3216    5.8314    0.0000 C   0  0
   16.5968    6.2471    0.0000 C   0  0
   15.8720    5.8314    0.0000 C   0  0
   15.1472    6.2471    0.0000 C   0  0
   14.4224    5.8314    0.0000 C   0  0
   13.6976    6.2471    0.0000 C   0  0
   12.9728    5.8314    0.0000 C   0  0
   12.2480    6.2471    0.0000 C   0  0
   11.5232    5.8314    0.0000 C   0  0
   10.7984    5.8314    0.0000 C   0  0
   10.0736    6.2471    0.0000 C   0  0
    9.3488    5.8314    0.0000 C   0  0
    8.6240    6.2471    0.0000 C   0  0
    7.8992    5.8314    0.0000 C   0  0
    7.1744    6.2471    0.0000 C   0  0
    6.4496    5.8314    0.0000 C   0  0
    5.7248    6.2471    0.0000 C   0  0
    5.0000    5.8314    0.0000 C   0  0
   17.7484    7.3804    0.0000 C   0  0
   17.0236    6.9662    0.0000 C   0  0
   16.2988    7.3804    0.0000 C   0  0
   15.5740    6.9662    0.0000 C   0  0
   14.8492    7.3804    0.0000 C   0  0
   14.1244    6.9662    0.0000 C   0  0
   13.3996    7.3804    0.0000 C   0  0
   12.6748    6.9662    0.0000 C   0  0
   11.9500    7.3804    0.0000 C   0  0
   11.2252    6.9662    0.0000 C   0  0
   10.5004    7.3804    0.0000 C   0  0
    9.7756    6.9662    0.0000 C   0  0
    9.0508    7.3804    0.0000 C   0  0
    8.3260    6.9662    0.0000 C   0  0
    7.6012    7.3804    0.0000 C   0  0
    6.8764    6.9662    0.0000 C   0  0
    6.1516    7.3804    0.0000 C   0  0
   21.9321   10.0439    0.0000 C   0  0
   21.2073    9.6287    0.0000 C   0  0
   20.4825   10.0439    0.0000 C   0  0
   19.7577    9.6287    0.0000 C   0  0
   19.0329   10.0439    0.0000 C   0  0
   18.3081   10.0439    0.0000 C   0  0
   17.5833    9.6287    0.0000 C   0  0
   16.8585   10.0439    0.0000 C   0  0
   16.1337   10.0439    0.0000 C   0  0
   15.4089    9.6287    0.0000 C   0  0
   14.6841   10.0439    0.0000 C   0  0
   13.9593   10.0439    0.0000 C   0  0
   13.2345    9.6287    0.0000 C   0  0
   12.5097   10.0439    0.0000 C   0  0
   11.7849   10.0439    0.0000 C   0  0
   11.0601    9.6287    0.0000 C   0  0
   10.3353   10.0439    0.0000 C   0  0
    9.6105   10.0439    0.0000 C   0  0
    8.8857    9.6287    0.0000 C   0  0
    8.1609   10.0439    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012282

> <Synonyms>
LMGL03012282

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012282

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24962

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0350    7.3756    0.0000 C   0  0
   21.3171    6.9623    0.0000 C   0  0  1  0  0  0
   20.5995    7.3756    0.0000 C   0  0
   19.8815    6.9623    0.0000 O   0  0
   19.1639    7.3756    0.0000 C   0  0
   19.1639    8.2051    0.0000 O   0  0
   20.9023    6.2446    0.0000 O   0  0
   20.1845    5.8297    0.0000 C   0  0
   20.1845    5.0000    0.0000 O   0  0
   19.4669    6.2446    0.0000 C   0  0
   18.4462    6.9623    0.0000 C   0  0
   22.0350    8.2044    0.0000 O   0  0
   22.6210    8.7906    0.0000 C   0  0
   22.6210    9.6194    0.0000 C   0  0
   23.3389    8.3760    0.0000 O   0  0
   18.7437    5.8297    0.0000 C   0  0
   18.0203    6.2446    0.0000 C   0  0
   17.2970    5.8297    0.0000 C   0  0
   16.5736    6.2446    0.0000 C   0  0
   15.8503    5.8297    0.0000 C   0  0
   15.1269    6.2446    0.0000 C   0  0
   14.4036    5.8297    0.0000 C   0  0
   13.6802    6.2446    0.0000 C   0  0
   12.9569    5.8297    0.0000 C   0  0
   12.2335    6.2446    0.0000 C   0  0
   11.5102    5.8297    0.0000 C   0  0
   10.7868    6.2446    0.0000 C   0  0
   10.0635    5.8297    0.0000 C   0  0
    9.3401    6.2446    0.0000 C   0  0
    8.6168    5.8297    0.0000 C   0  0
    7.8934    6.2446    0.0000 C   0  0
    7.1701    5.8297    0.0000 C   0  0
    6.4467    6.2446    0.0000 C   0  0
    5.7234    5.8297    0.0000 C   0  0
    5.0000    6.2446    0.0000 C   0  0
   17.7229    7.3756    0.0000 C   0  0
   16.9996    6.9623    0.0000 C   0  0
   16.2762    7.3756    0.0000 C   0  0
   15.5529    6.9623    0.0000 C   0  0
   14.8295    7.3756    0.0000 C   0  0
   14.1062    6.9623    0.0000 C   0  0
   13.3828    7.3756    0.0000 C   0  0
   12.6595    6.9623    0.0000 C   0  0
   11.9361    7.3756    0.0000 C   0  0
   11.2128    6.9623    0.0000 C   0  0
   10.4894    7.3756    0.0000 C   0  0
    9.7661    6.9623    0.0000 C   0  0
    9.0427    7.3756    0.0000 C   0  0
    8.3194    6.9623    0.0000 C   0  0
    7.5960    7.3756    0.0000 C   0  0
    6.8727    6.9623    0.0000 C   0  0
    6.1493    7.3756    0.0000 C   0  0
    5.4260    6.9623    0.0000 C   0  0
   21.8983   10.0338    0.0000 C   0  0
   21.1749    9.6195    0.0000 C   0  0
   20.4516   10.0338    0.0000 C   0  0
   19.7282    9.6195    0.0000 C   0  0
   19.0049   10.0338    0.0000 C   0  0
   18.2815   10.0338    0.0000 C   0  0
   17.5582    9.6195    0.0000 C   0  0
   16.8348   10.0338    0.0000 C   0  0
   16.1115   10.0338    0.0000 C   0  0
   15.3881    9.6195    0.0000 C   0  0
   14.6648   10.0338    0.0000 C   0  0
   13.9414   10.0338    0.0000 C   0  0
   13.2181    9.6195    0.0000 C   0  0
   12.4947   10.0338    0.0000 C   0  0
   11.7714   10.0338    0.0000 C   0  0
   11.0480    9.6195    0.0000 C   0  0
   10.3247   10.0338    0.0000 C   0  0
    9.6013   10.0338    0.0000 C   0  0
    8.8780    9.6195    0.0000 C   0  0
    8.1546   10.0338    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012283

> <Synonyms>
LMGL03012283

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012283

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24963

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6423    7.3804    0.0000 C   0  0
   20.9229    6.9662    0.0000 C   0  0  1  0  0  0
   20.2038    7.3804    0.0000 C   0  0
   19.4845    6.9662    0.0000 O   0  0
   18.7654    7.3804    0.0000 C   0  0
   18.7654    8.2116    0.0000 O   0  0
   20.5073    6.2471    0.0000 O   0  0
   19.7881    5.8314    0.0000 C   0  0
   19.7881    5.0000    0.0000 O   0  0
   19.0690    6.2471    0.0000 C   0  0
   18.0463    6.9662    0.0000 C   0  0
   21.6423    8.2109    0.0000 O   0  0
   22.2295    8.7981    0.0000 C   0  0
   22.2295    9.6286    0.0000 C   0  0
   22.9487    8.3828    0.0000 O   0  0
   18.3443    5.8314    0.0000 C   0  0
   17.6195    6.2471    0.0000 C   0  0
   16.8947    5.8314    0.0000 C   0  0
   16.1699    6.2471    0.0000 C   0  0
   15.4451    5.8314    0.0000 C   0  0
   14.7203    6.2471    0.0000 C   0  0
   13.9955    5.8314    0.0000 C   0  0
   13.2708    6.2471    0.0000 C   0  0
   12.5460    5.8314    0.0000 C   0  0
   11.8212    6.2471    0.0000 C   0  0
   11.0964    5.8314    0.0000 C   0  0
   10.3716    6.2471    0.0000 C   0  0
    9.6468    5.8314    0.0000 C   0  0
    8.9220    6.2471    0.0000 C   0  0
    8.1972    5.8314    0.0000 C   0  0
    7.4724    6.2471    0.0000 C   0  0
    6.7476    5.8314    0.0000 C   0  0
    6.0228    6.2471    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3216    7.3804    0.0000 C   0  0
   16.5968    6.9662    0.0000 C   0  0
   15.8720    7.3804    0.0000 C   0  0
   15.1472    6.9662    0.0000 C   0  0
   14.4224    7.3804    0.0000 C   0  0
   13.6976    6.9662    0.0000 C   0  0
   12.9728    7.3804    0.0000 C   0  0
   12.2480    6.9662    0.0000 C   0  0
   11.5232    7.3804    0.0000 C   0  0
   10.7984    7.3804    0.0000 C   0  0
   10.0736    6.9662    0.0000 C   0  0
    9.3488    7.3804    0.0000 C   0  0
    8.6240    6.9662    0.0000 C   0  0
    7.8992    7.3804    0.0000 C   0  0
    7.1744    6.9662    0.0000 C   0  0
    6.4496    7.3804    0.0000 C   0  0
    5.7248    6.9662    0.0000 C   0  0
    5.0000    7.3804    0.0000 C   0  0
   21.5053   10.0439    0.0000 C   0  0
   20.7805    9.6287    0.0000 C   0  0
   20.0557   10.0439    0.0000 C   0  0
   19.3309    9.6287    0.0000 C   0  0
   18.6061   10.0439    0.0000 C   0  0
   17.8813   10.0439    0.0000 C   0  0
   17.1565    9.6287    0.0000 C   0  0
   16.4317   10.0439    0.0000 C   0  0
   15.7069   10.0439    0.0000 C   0  0
   14.9821    9.6287    0.0000 C   0  0
   14.2573   10.0439    0.0000 C   0  0
   13.5325   10.0439    0.0000 C   0  0
   12.8077    9.6287    0.0000 C   0  0
   12.0829   10.0439    0.0000 C   0  0
   11.3581   10.0439    0.0000 C   0  0
   10.6333    9.6287    0.0000 C   0  0
    9.9085   10.0439    0.0000 C   0  0
    9.1837   10.0439    0.0000 C   0  0
    8.4589    9.6287    0.0000 C   0  0
    7.7341   10.0439    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012284

> <Synonyms>
LMGL03012284

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012284

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24964

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8360    7.4081    0.0000 C   0  0
   21.1083    6.9891    0.0000 C   0  0  1  0  0  0
   20.3809    7.4081    0.0000 C   0  0
   19.6531    6.9891    0.0000 O   0  0
   18.9257    7.4081    0.0000 C   0  0
   18.9257    8.2490    0.0000 O   0  0
   20.6878    6.2616    0.0000 O   0  0
   19.9603    5.8411    0.0000 C   0  0
   19.9603    5.0000    0.0000 O   0  0
   19.2328    6.2616    0.0000 C   0  0
   18.1982    6.9891    0.0000 C   0  0
   21.8360    8.2482    0.0000 O   0  0
   22.4301    8.8424    0.0000 C   0  0
   22.4301    9.6825    0.0000 C   0  0
   23.1577    8.4222    0.0000 O   0  0
   18.4997    5.8411    0.0000 C   0  0
   17.7665    6.2616    0.0000 C   0  0
   17.0332    5.8411    0.0000 C   0  0
   16.3000    5.8411    0.0000 C   0  0
   15.5668    6.2616    0.0000 C   0  0
   14.8335    5.8411    0.0000 C   0  0
   14.1003    5.8411    0.0000 C   0  0
   13.3670    6.2616    0.0000 C   0  0
   12.6338    5.8411    0.0000 C   0  0
   11.9006    5.8411    0.0000 C   0  0
   11.1673    6.2616    0.0000 C   0  0
   10.4341    5.8411    0.0000 C   0  0
    9.7009    5.8411    0.0000 C   0  0
    8.9676    6.2616    0.0000 C   0  0
    8.2344    5.8411    0.0000 C   0  0
    7.5012    5.8411    0.0000 C   0  0
    6.7679    6.2616    0.0000 C   0  0
    6.0347    5.8411    0.0000 C   0  0
   17.4650    7.4081    0.0000 C   0  0
   16.7318    6.9891    0.0000 C   0  0
   15.9985    7.4081    0.0000 C   0  0
   15.2653    6.9891    0.0000 C   0  0
   14.5321    7.4081    0.0000 C   0  0
   13.7988    6.9891    0.0000 C   0  0
   13.0656    7.4081    0.0000 C   0  0
   12.3324    6.9891    0.0000 C   0  0
   11.5991    7.4081    0.0000 C   0  0
   10.8659    7.4081    0.0000 C   0  0
   10.1327    6.9891    0.0000 C   0  0
    9.3994    7.4081    0.0000 C   0  0
    8.6662    7.4081    0.0000 C   0  0
    7.9329    6.9891    0.0000 C   0  0
    7.1997    7.4081    0.0000 C   0  0
    6.4665    6.9891    0.0000 C   0  0
    5.7332    7.4081    0.0000 C   0  0
    5.0000    6.9891    0.0000 C   0  0
   21.6974   10.1026    0.0000 C   0  0
   20.9642    9.6826    0.0000 C   0  0
   20.2310   10.1026    0.0000 C   0  0
   19.4977    9.6826    0.0000 C   0  0
   18.7645   10.1026    0.0000 C   0  0
   18.0312   10.1026    0.0000 C   0  0
   17.2980    9.6826    0.0000 C   0  0
   16.5648   10.1026    0.0000 C   0  0
   15.8315   10.1026    0.0000 C   0  0
   15.0983    9.6826    0.0000 C   0  0
   14.3651   10.1026    0.0000 C   0  0
   13.6318   10.1026    0.0000 C   0  0
   12.8986    9.6826    0.0000 C   0  0
   12.1654   10.1026    0.0000 C   0  0
   11.4321   10.1026    0.0000 C   0  0
   10.6989    9.6826    0.0000 C   0  0
    9.9656   10.1026    0.0000 C   0  0
    9.2324   10.1026    0.0000 C   0  0
    8.4992    9.6826    0.0000 C   0  0
    7.7659   10.1026    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012285

> <Synonyms>
LMGL03012285

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012285

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24965

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8358    7.4080    0.0000 C   0  0
   21.1081    6.9891    0.0000 C   0  0  1  0  0  0
   20.3807    7.4080    0.0000 C   0  0
   19.6529    6.9891    0.0000 O   0  0
   18.9255    7.4080    0.0000 C   0  0
   18.9255    8.2489    0.0000 O   0  0
   20.6876    6.2616    0.0000 O   0  0
   19.9601    5.8411    0.0000 C   0  0
   19.9601    5.0000    0.0000 O   0  0
   19.2327    6.2616    0.0000 C   0  0
   18.1980    6.9891    0.0000 C   0  0
   21.8358    8.2482    0.0000 O   0  0
   22.4298    8.8423    0.0000 C   0  0
   22.4298    9.6825    0.0000 C   0  0
   23.1575    8.4221    0.0000 O   0  0
   18.4995    5.8411    0.0000 C   0  0
   17.7663    6.2616    0.0000 C   0  0
   17.0331    5.8411    0.0000 C   0  0
   16.2998    5.8411    0.0000 C   0  0
   15.5666    6.2616    0.0000 C   0  0
   14.8334    5.8411    0.0000 C   0  0
   14.1002    5.8411    0.0000 C   0  0
   13.3669    6.2616    0.0000 C   0  0
   12.6337    5.8411    0.0000 C   0  0
   11.9005    5.8411    0.0000 C   0  0
   11.1673    6.2616    0.0000 C   0  0
   10.4340    5.8411    0.0000 C   0  0
    9.7008    5.8411    0.0000 C   0  0
    8.9676    6.2616    0.0000 C   0  0
    8.2343    5.8411    0.0000 C   0  0
    7.5011    6.2616    0.0000 C   0  0
    6.7679    5.8411    0.0000 C   0  0
    6.0347    6.2616    0.0000 C   0  0
   17.4649    7.4080    0.0000 C   0  0
   16.7316    6.9891    0.0000 C   0  0
   15.9984    7.4080    0.0000 C   0  0
   15.2652    6.9891    0.0000 C   0  0
   14.5320    7.4080    0.0000 C   0  0
   13.7987    6.9891    0.0000 C   0  0
   13.0655    6.9891    0.0000 C   0  0
   12.3323    7.4080    0.0000 C   0  0
   11.5990    6.9891    0.0000 C   0  0
   10.8658    6.9891    0.0000 C   0  0
   10.1326    7.4080    0.0000 C   0  0
    9.3994    6.9891    0.0000 C   0  0
    8.6661    6.9891    0.0000 C   0  0
    7.9329    7.4080    0.0000 C   0  0
    7.1997    6.9891    0.0000 C   0  0
    6.4665    7.4080    0.0000 C   0  0
    5.7332    6.9891    0.0000 C   0  0
    5.0000    7.4080    0.0000 C   0  0
   21.6972   10.1025    0.0000 C   0  0
   20.9640    9.6826    0.0000 C   0  0
   20.2308   10.1025    0.0000 C   0  0
   19.4975    9.6826    0.0000 C   0  0
   18.7643   10.1025    0.0000 C   0  0
   18.0311   10.1025    0.0000 C   0  0
   17.2978    9.6826    0.0000 C   0  0
   16.5646   10.1025    0.0000 C   0  0
   15.8314   10.1025    0.0000 C   0  0
   15.0982    9.6826    0.0000 C   0  0
   14.3649   10.1025    0.0000 C   0  0
   13.6317   10.1025    0.0000 C   0  0
   12.8985    9.6826    0.0000 C   0  0
   12.1653   10.1025    0.0000 C   0  0
   11.4320   10.1025    0.0000 C   0  0
   10.6988    9.6826    0.0000 C   0  0
    9.9656   10.1025    0.0000 C   0  0
    9.2324   10.1025    0.0000 C   0  0
    8.4991    9.6826    0.0000 C   0  0
    7.7659   10.1025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012286

> <Synonyms>
LMGL03012286

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012286

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24966

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.3069    7.4135    0.0000 C   0  0
   21.5775    6.9936    0.0000 C   0  0  1  0  0  0
   20.8485    7.4135    0.0000 C   0  0
   20.1191    6.9936    0.0000 O   0  0
   19.3900    7.4135    0.0000 C   0  0
   19.3900    8.2563    0.0000 O   0  0
   21.1561    6.2644    0.0000 O   0  0
   20.4269    5.8430    0.0000 C   0  0
   20.4269    5.0000    0.0000 O   0  0
   19.6978    6.2644    0.0000 C   0  0
   18.6608    6.9936    0.0000 C   0  0
   22.3069    8.2556    0.0000 O   0  0
   22.9023    8.8511    0.0000 C   0  0
   22.9023    9.6931    0.0000 C   0  0
   23.6316    8.4299    0.0000 O   0  0
   18.9630    5.8430    0.0000 C   0  0
   18.2281    6.2644    0.0000 C   0  0
   17.4933    6.2644    0.0000 C   0  0
   16.7584    5.8430    0.0000 C   0  0
   16.0235    6.2644    0.0000 C   0  0
   15.2886    6.2644    0.0000 C   0  0
   14.5537    5.8430    0.0000 C   0  0
   13.8188    6.2644    0.0000 C   0  0
   13.0839    6.2644    0.0000 C   0  0
   12.3490    5.8430    0.0000 C   0  0
   11.6141    6.2644    0.0000 C   0  0
   10.8792    6.2644    0.0000 C   0  0
   10.1443    5.8430    0.0000 C   0  0
    9.4094    6.2644    0.0000 C   0  0
    8.6745    6.2644    0.0000 C   0  0
    7.9396    5.8430    0.0000 C   0  0
    7.2047    6.2644    0.0000 C   0  0
    6.4698    6.2644    0.0000 C   0  0
    5.7349    5.8430    0.0000 C   0  0
    5.0000    6.2644    0.0000 C   0  0
   17.9260    7.4135    0.0000 C   0  0
   17.1911    6.9936    0.0000 C   0  0
   16.4562    7.4135    0.0000 C   0  0
   15.7213    6.9936    0.0000 C   0  0
   14.9864    7.4135    0.0000 C   0  0
   14.2515    6.9936    0.0000 C   0  0
   13.5166    7.4135    0.0000 C   0  0
   12.7817    7.4135    0.0000 C   0  0
   12.0468    6.9936    0.0000 C   0  0
   11.3120    7.4135    0.0000 C   0  0
   10.5771    6.9936    0.0000 C   0  0
    9.8422    7.4135    0.0000 C   0  0
    9.1073    6.9936    0.0000 C   0  0
    8.3724    7.4135    0.0000 C   0  0
    7.6375    6.9936    0.0000 C   0  0
   22.1680   10.1142    0.0000 C   0  0
   21.4331    9.6932    0.0000 C   0  0
   20.6982    9.6932    0.0000 C   0  0
   19.9633   10.1142    0.0000 C   0  0
   19.2284    9.6932    0.0000 C   0  0
   18.4935    9.6932    0.0000 C   0  0
   17.7586   10.1142    0.0000 C   0  0
   17.0237    9.6932    0.0000 C   0  0
   16.2888    9.6932    0.0000 C   0  0
   15.5539   10.1142    0.0000 C   0  0
   14.8190    9.6932    0.0000 C   0  0
   14.0841    9.6932    0.0000 C   0  0
   13.3492   10.1142    0.0000 C   0  0
   12.6144    9.6932    0.0000 C   0  0
   11.8795    9.6932    0.0000 C   0  0
   11.1446   10.1142    0.0000 C   0  0
   10.4097    9.6932    0.0000 C   0  0
    9.6748    9.6932    0.0000 C   0  0
    8.9399   10.1142    0.0000 C   0  0
    8.2050    9.6932    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012287

> <Synonyms>
LMGL03012287

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012287

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24967

> <Molecular_Formula>
C64H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.73634

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.3067    7.4135    0.0000 C   0  0
   21.5773    6.9936    0.0000 C   0  0  1  0  0  0
   20.8483    7.4135    0.0000 C   0  0
   20.1189    6.9936    0.0000 O   0  0
   19.3898    7.4135    0.0000 C   0  0
   19.3898    8.2563    0.0000 O   0  0
   21.1559    6.2644    0.0000 O   0  0
   20.4267    5.8430    0.0000 C   0  0
   20.4267    5.0000    0.0000 O   0  0
   19.6976    6.2644    0.0000 C   0  0
   18.6606    6.9936    0.0000 C   0  0
   22.3067    8.2556    0.0000 O   0  0
   22.9021    8.8510    0.0000 C   0  0
   22.9021    9.6931    0.0000 C   0  0
   23.6313    8.4299    0.0000 O   0  0
   18.9629    5.8430    0.0000 C   0  0
   18.2280    6.2644    0.0000 C   0  0
   17.4931    5.8430    0.0000 C   0  0
   16.7582    6.2644    0.0000 C   0  0
   16.0233    5.8430    0.0000 C   0  0
   15.2884    5.8430    0.0000 C   0  0
   14.5535    6.2644    0.0000 C   0  0
   13.8187    5.8430    0.0000 C   0  0
   13.0838    5.8430    0.0000 C   0  0
   12.3489    6.2644    0.0000 C   0  0
   11.6140    5.8430    0.0000 C   0  0
   10.8791    5.8430    0.0000 C   0  0
   10.1442    6.2644    0.0000 C   0  0
    9.4093    5.8430    0.0000 C   0  0
    8.6744    5.8430    0.0000 C   0  0
    7.9396    6.2644    0.0000 C   0  0
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    5.7349    6.2644    0.0000 C   0  0
    5.0000    5.8430    0.0000 C   0  0
   17.9259    7.4135    0.0000 C   0  0
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   16.4561    7.4135    0.0000 C   0  0
   15.7212    6.9936    0.0000 C   0  0
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   14.2514    6.9936    0.0000 C   0  0
   13.5165    7.4135    0.0000 C   0  0
   12.7816    7.4135    0.0000 C   0  0
   12.0468    6.9936    0.0000 C   0  0
   11.3119    7.4135    0.0000 C   0  0
   10.5770    7.4135    0.0000 C   0  0
    9.8421    6.9936    0.0000 C   0  0
    9.1072    7.4135    0.0000 C   0  0
    8.3723    6.9936    0.0000 C   0  0
    7.6374    7.4135    0.0000 C   0  0
   22.1678   10.1141    0.0000 C   0  0
   21.4329    9.6932    0.0000 C   0  0
   20.6980    9.6932    0.0000 C   0  0
   19.9631   10.1141    0.0000 C   0  0
   19.2282    9.6932    0.0000 C   0  0
   18.4934    9.6932    0.0000 C   0  0
   17.7585   10.1141    0.0000 C   0  0
   17.0236    9.6932    0.0000 C   0  0
   16.2887    9.6932    0.0000 C   0  0
   15.5538   10.1141    0.0000 C   0  0
   14.8189    9.6932    0.0000 C   0  0
   14.0840    9.6932    0.0000 C   0  0
   13.3491   10.1141    0.0000 C   0  0
   12.6143    9.6932    0.0000 C   0  0
   11.8794    9.6932    0.0000 C   0  0
   11.1445   10.1141    0.0000 C   0  0
   10.4096    9.6932    0.0000 C   0  0
    9.6747    9.6932    0.0000 C   0  0
    8.9398   10.1141    0.0000 C   0  0
    8.2049    9.6932    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
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 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
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 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012288

> <Synonyms>
LMGL03012288

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012288

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24968

> <Molecular_Formula>
C64H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.73634

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2020    7.3989    0.0000 C   0  0
   21.4770    6.9815    0.0000 C   0  0  1  0  0  0
   20.7523    7.3989    0.0000 C   0  0
   20.0274    6.9815    0.0000 O   0  0
   19.3027    7.3989    0.0000 C   0  0
   19.3027    8.2366    0.0000 O   0  0
   21.0581    6.2568    0.0000 O   0  0
   20.3334    5.8379    0.0000 C   0  0
   20.3334    5.0000    0.0000 O   0  0
   19.6087    6.2568    0.0000 C   0  0
   18.5780    6.9815    0.0000 C   0  0
   22.2020    8.2358    0.0000 O   0  0
   22.7937    8.8277    0.0000 C   0  0
   22.7937    9.6647    0.0000 C   0  0
   23.5186    8.4091    0.0000 O   0  0
   18.8784    5.8379    0.0000 C   0  0
   18.1479    6.2568    0.0000 C   0  0
   17.4175    5.8379    0.0000 C   0  0
   16.6870    6.2568    0.0000 C   0  0
   15.9566    5.8379    0.0000 C   0  0
   15.2262    5.8379    0.0000 C   0  0
   14.4957    6.2568    0.0000 C   0  0
   13.7653    5.8379    0.0000 C   0  0
   13.0348    5.8379    0.0000 C   0  0
   12.3044    6.2568    0.0000 C   0  0
   11.5740    5.8379    0.0000 C   0  0
   10.8435    5.8379    0.0000 C   0  0
   10.1131    6.2568    0.0000 C   0  0
    9.3826    5.8379    0.0000 C   0  0
    8.6522    5.8379    0.0000 C   0  0
    7.9218    6.2568    0.0000 C   0  0
    7.1913    5.8379    0.0000 C   0  0
    6.4609    6.2568    0.0000 C   0  0
    5.7304    5.8379    0.0000 C   0  0
    5.0000    6.2568    0.0000 C   0  0
   17.8476    7.3989    0.0000 C   0  0
   17.1172    6.9815    0.0000 C   0  0
   16.3867    7.3989    0.0000 C   0  0
   15.6563    6.9815    0.0000 C   0  0
   14.9259    7.3989    0.0000 C   0  0
   14.1954    6.9815    0.0000 C   0  0
   13.4650    7.3989    0.0000 C   0  0
   12.7345    6.9815    0.0000 C   0  0
   12.0041    7.3989    0.0000 C   0  0
   11.2737    6.9815    0.0000 C   0  0
   10.5432    7.3989    0.0000 C   0  0
    9.8128    6.9815    0.0000 C   0  0
    9.0823    7.3989    0.0000 C   0  0
    8.3519    6.9815    0.0000 C   0  0
    7.6215    7.3989    0.0000 C   0  0
    6.8910    6.9815    0.0000 C   0  0
   22.0639   10.0832    0.0000 C   0  0
   21.3334    9.6648    0.0000 C   0  0
   20.6030    9.6648    0.0000 C   0  0
   19.8726   10.0832    0.0000 C   0  0
   19.1421    9.6648    0.0000 C   0  0
   18.4117    9.6648    0.0000 C   0  0
   17.6812   10.0832    0.0000 C   0  0
   16.9508    9.6648    0.0000 C   0  0
   16.2204    9.6648    0.0000 C   0  0
   15.4899   10.0832    0.0000 C   0  0
   14.7595    9.6648    0.0000 C   0  0
   14.0290    9.6648    0.0000 C   0  0
   13.2986   10.0832    0.0000 C   0  0
   12.5682    9.6648    0.0000 C   0  0
   11.8377    9.6648    0.0000 C   0  0
   11.1073   10.0832    0.0000 C   0  0
   10.3768    9.6648    0.0000 C   0  0
    9.6464    9.6648    0.0000 C   0  0
    8.9160   10.0832    0.0000 C   0  0
    8.1855    9.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012289

> <Synonyms>
LMGL03012289

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012289

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24969

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.1690    7.3943    0.0000 C   0  0
   21.4455    6.9777    0.0000 C   0  0  1  0  0  0
   20.7222    7.3943    0.0000 C   0  0
   19.9986    6.9777    0.0000 O   0  0
   19.2753    7.3943    0.0000 C   0  0
   19.2753    8.2304    0.0000 O   0  0
   21.0274    6.2544    0.0000 O   0  0
   20.3040    5.8363    0.0000 C   0  0
   20.3040    5.0000    0.0000 O   0  0
   19.5807    6.2544    0.0000 C   0  0
   18.5520    6.9777    0.0000 C   0  0
   22.1690    8.2297    0.0000 O   0  0
   22.7597    8.8204    0.0000 C   0  0
   22.7597    9.6557    0.0000 C   0  0
   23.4831    8.4026    0.0000 O   0  0
   18.8518    5.8363    0.0000 C   0  0
   18.1227    6.2544    0.0000 C   0  0
   17.3937    5.8363    0.0000 C   0  0
   16.6647    6.2544    0.0000 C   0  0
   15.9356    5.8363    0.0000 C   0  0
   15.2066    6.2544    0.0000 C   0  0
   14.4775    5.8363    0.0000 C   0  0
   13.7485    6.2544    0.0000 C   0  0
   13.0195    5.8363    0.0000 C   0  0
   12.2904    6.2544    0.0000 C   0  0
   11.5614    5.8363    0.0000 C   0  0
   10.8323    5.8363    0.0000 C   0  0
   10.1033    6.2544    0.0000 C   0  0
    9.3742    5.8363    0.0000 C   0  0
    8.6452    5.8363    0.0000 C   0  0
    7.9162    6.2544    0.0000 C   0  0
    7.1871    5.8363    0.0000 C   0  0
    6.4581    6.2544    0.0000 C   0  0
    5.7290    5.8363    0.0000 C   0  0
    5.0000    6.2544    0.0000 C   0  0
   17.8230    7.3943    0.0000 C   0  0
   17.0940    6.9777    0.0000 C   0  0
   16.3649    7.3943    0.0000 C   0  0
   15.6359    6.9777    0.0000 C   0  0
   14.9069    7.3943    0.0000 C   0  0
   14.1778    6.9777    0.0000 C   0  0
   13.4488    7.3943    0.0000 C   0  0
   12.7197    7.3943    0.0000 C   0  0
   11.9907    6.9777    0.0000 C   0  0
   11.2617    7.3943    0.0000 C   0  0
   10.5326    6.9777    0.0000 C   0  0
    9.8036    7.3943    0.0000 C   0  0
    9.0745    6.9777    0.0000 C   0  0
    8.3455    7.3943    0.0000 C   0  0
    7.6164    6.9777    0.0000 C   0  0
    6.8874    7.3943    0.0000 C   0  0
   22.0312   10.0734    0.0000 C   0  0
   21.3022    9.6558    0.0000 C   0  0
   20.5731    9.6558    0.0000 C   0  0
   19.8441   10.0734    0.0000 C   0  0
   19.1151    9.6558    0.0000 C   0  0
   18.3860    9.6558    0.0000 C   0  0
   17.6570   10.0734    0.0000 C   0  0
   16.9279    9.6558    0.0000 C   0  0
   16.1989    9.6558    0.0000 C   0  0
   15.4698   10.0734    0.0000 C   0  0
   14.7408    9.6558    0.0000 C   0  0
   14.0118    9.6558    0.0000 C   0  0
   13.2827   10.0734    0.0000 C   0  0
   12.5537    9.6558    0.0000 C   0  0
   11.8246    9.6558    0.0000 C   0  0
   11.0956   10.0734    0.0000 C   0  0
   10.3666    9.6558    0.0000 C   0  0
    9.6375    9.6558    0.0000 C   0  0
    8.9085   10.0734    0.0000 C   0  0
    8.1794    9.6558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012290

> <Synonyms>
LMGL03012290

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012290

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24970

> <Molecular_Formula>
C65H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2343    7.4034    0.0000 C   0  0
   21.5080    6.9853    0.0000 C   0  0  1  0  0  0
   20.7820    7.4034    0.0000 C   0  0
   20.0557    6.9853    0.0000 O   0  0
   19.3296    7.4034    0.0000 C   0  0
   19.3296    8.2427    0.0000 O   0  0
   21.0883    6.2591    0.0000 O   0  0
   20.3622    5.8395    0.0000 C   0  0
   20.3622    5.0000    0.0000 O   0  0
   19.6362    6.2591    0.0000 C   0  0
   18.6035    6.9853    0.0000 C   0  0
   22.2343    8.2419    0.0000 O   0  0
   22.8272    8.8349    0.0000 C   0  0
   22.8272    9.6735    0.0000 C   0  0
   23.5534    8.4155    0.0000 O   0  0
   18.9045    5.8395    0.0000 C   0  0
   18.1727    6.2591    0.0000 C   0  0
   17.4409    5.8395    0.0000 C   0  0
   16.7090    6.2591    0.0000 C   0  0
   15.9772    5.8395    0.0000 C   0  0
   15.2454    6.2591    0.0000 C   0  0
   14.5136    5.8395    0.0000 C   0  0
   13.7818    6.2591    0.0000 C   0  0
   13.0500    6.2591    0.0000 C   0  0
   12.3182    5.8395    0.0000 C   0  0
   11.5863    6.2591    0.0000 C   0  0
   10.8545    6.2591    0.0000 C   0  0
   10.1227    5.8395    0.0000 C   0  0
    9.3909    6.2591    0.0000 C   0  0
    8.6591    6.2591    0.0000 C   0  0
    7.9273    5.8395    0.0000 C   0  0
    7.1954    6.2591    0.0000 C   0  0
    6.4636    5.8395    0.0000 C   0  0
    5.7318    6.2591    0.0000 C   0  0
    5.0000    5.8395    0.0000 C   0  0
   17.8718    7.4034    0.0000 C   0  0
   17.1400    6.9853    0.0000 C   0  0
   16.4082    7.4034    0.0000 C   0  0
   15.6764    6.9853    0.0000 C   0  0
   14.9446    7.4034    0.0000 C   0  0
   14.2127    6.9853    0.0000 C   0  0
   13.4809    7.4034    0.0000 C   0  0
   12.7491    7.4034    0.0000 C   0  0
   12.0173    6.9853    0.0000 C   0  0
   11.2855    7.4034    0.0000 C   0  0
   10.5537    7.4034    0.0000 C   0  0
    9.8218    6.9853    0.0000 C   0  0
    9.0900    7.4034    0.0000 C   0  0
    8.3582    6.9853    0.0000 C   0  0
    7.6264    7.4034    0.0000 C   0  0
    6.8946    6.9853    0.0000 C   0  0
   22.0960   10.0927    0.0000 C   0  0
   21.3642    9.6736    0.0000 C   0  0
   20.6324    9.6736    0.0000 C   0  0
   19.9006   10.0927    0.0000 C   0  0
   19.1688    9.6736    0.0000 C   0  0
   18.4369    9.6736    0.0000 C   0  0
   17.7051   10.0927    0.0000 C   0  0
   16.9733    9.6736    0.0000 C   0  0
   16.2415    9.6736    0.0000 C   0  0
   15.5097   10.0927    0.0000 C   0  0
   14.7779    9.6736    0.0000 C   0  0
   14.0460    9.6736    0.0000 C   0  0
   13.3142   10.0927    0.0000 C   0  0
   12.5824    9.6736    0.0000 C   0  0
   11.8506    9.6736    0.0000 C   0  0
   11.1188   10.0927    0.0000 C   0  0
   10.3870    9.6736    0.0000 C   0  0
    9.6552    9.6736    0.0000 C   0  0
    8.9233   10.0927    0.0000 C   0  0
    8.1915    9.6736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012291

> <Synonyms>
LMGL03012291

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012291

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24971

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2013    7.3988    0.0000 C   0  0
   21.4764    6.9814    0.0000 C   0  0  1  0  0  0
   20.7517    7.3988    0.0000 C   0  0
   20.0268    6.9814    0.0000 O   0  0
   19.3022    7.3988    0.0000 C   0  0
   19.3022    8.2364    0.0000 O   0  0
   21.0575    6.2567    0.0000 O   0  0
   20.3328    5.8378    0.0000 C   0  0
   20.3328    5.0000    0.0000 O   0  0
   19.6081    6.2567    0.0000 C   0  0
   18.5774    6.9814    0.0000 C   0  0
   22.2013    8.2357    0.0000 O   0  0
   22.7930    8.8276    0.0000 C   0  0
   22.7930    9.6645    0.0000 C   0  0
   23.5179    8.4090    0.0000 O   0  0
   18.8778    5.8378    0.0000 C   0  0
   18.1474    6.2567    0.0000 C   0  0
   17.4170    5.8378    0.0000 C   0  0
   16.6866    6.2567    0.0000 C   0  0
   15.9562    5.8378    0.0000 C   0  0
   15.2258    6.2567    0.0000 C   0  0
   14.4953    5.8378    0.0000 C   0  0
   13.7649    6.2567    0.0000 C   0  0
   13.0345    5.8378    0.0000 C   0  0
   12.3041    6.2567    0.0000 C   0  0
   11.5737    5.8378    0.0000 C   0  0
   10.8433    5.8378    0.0000 C   0  0
   10.1129    6.2567    0.0000 C   0  0
    9.3825    5.8378    0.0000 C   0  0
    8.6521    6.2567    0.0000 C   0  0
    7.9216    5.8378    0.0000 C   0  0
    7.1912    6.2567    0.0000 C   0  0
    6.4608    5.8378    0.0000 C   0  0
    5.7304    6.2567    0.0000 C   0  0
    5.0000    5.8378    0.0000 C   0  0
   17.8471    7.3988    0.0000 C   0  0
   17.1167    6.9814    0.0000 C   0  0
   16.3863    7.3988    0.0000 C   0  0
   15.6559    6.9814    0.0000 C   0  0
   14.9255    7.3988    0.0000 C   0  0
   14.1951    6.9814    0.0000 C   0  0
   13.4647    7.3988    0.0000 C   0  0
   12.7342    7.3988    0.0000 C   0  0
   12.0038    6.9814    0.0000 C   0  0
   11.2734    7.3988    0.0000 C   0  0
   10.5430    7.3988    0.0000 C   0  0
    9.8126    6.9814    0.0000 C   0  0
    9.0822    7.3988    0.0000 C   0  0
    8.3518    7.3988    0.0000 C   0  0
    7.6214    6.9814    0.0000 C   0  0
    6.8910    7.3988    0.0000 C   0  0
   22.0632   10.0830    0.0000 C   0  0
   21.3328    9.6646    0.0000 C   0  0
   20.6024    9.6646    0.0000 C   0  0
   19.8720   10.0830    0.0000 C   0  0
   19.1416    9.6646    0.0000 C   0  0
   18.4112    9.6646    0.0000 C   0  0
   17.6808   10.0830    0.0000 C   0  0
   16.9503    9.6646    0.0000 C   0  0
   16.2199    9.6646    0.0000 C   0  0
   15.4895   10.0830    0.0000 C   0  0
   14.7591    9.6646    0.0000 C   0  0
   14.0287    9.6646    0.0000 C   0  0
   13.2983   10.0830    0.0000 C   0  0
   12.5679    9.6646    0.0000 C   0  0
   11.8375    9.6646    0.0000 C   0  0
   11.1071   10.0830    0.0000 C   0  0
   10.3766    9.6646    0.0000 C   0  0
    9.6462    9.6646    0.0000 C   0  0
    8.9158   10.0830    0.0000 C   0  0
    8.1854    9.6646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012292

> <Synonyms>
LMGL03012292

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012292

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24972

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0690    7.3803    0.0000 C   0  0
   21.3497    6.9662    0.0000 C   0  0  1  0  0  0
   20.6306    7.3803    0.0000 C   0  0
   19.9112    6.9662    0.0000 O   0  0
   19.1922    7.3803    0.0000 C   0  0
   19.1922    8.2115    0.0000 O   0  0
   20.9340    6.2471    0.0000 O   0  0
   20.2149    5.8314    0.0000 C   0  0
   20.2149    5.0000    0.0000 O   0  0
   19.4958    6.2471    0.0000 C   0  0
   18.4730    6.9662    0.0000 C   0  0
   22.0690    8.2108    0.0000 O   0  0
   22.6562    8.7981    0.0000 C   0  0
   22.6562    9.6286    0.0000 C   0  0
   23.3755    8.3828    0.0000 O   0  0
   18.7711    5.8314    0.0000 C   0  0
   18.0463    6.2471    0.0000 C   0  0
   17.3215    5.8314    0.0000 C   0  0
   16.5967    6.2471    0.0000 C   0  0
   15.8719    5.8314    0.0000 C   0  0
   15.1471    6.2471    0.0000 C   0  0
   14.4223    5.8314    0.0000 C   0  0
   13.6975    6.2471    0.0000 C   0  0
   12.9727    5.8314    0.0000 C   0  0
   12.2479    6.2471    0.0000 C   0  0
   11.5232    5.8314    0.0000 C   0  0
   10.7984    6.2471    0.0000 C   0  0
   10.0736    5.8314    0.0000 C   0  0
    9.3488    6.2471    0.0000 C   0  0
    8.6240    5.8314    0.0000 C   0  0
    7.8992    6.2471    0.0000 C   0  0
    7.1744    5.8314    0.0000 C   0  0
    6.4496    6.2471    0.0000 C   0  0
    5.7248    5.8314    0.0000 C   0  0
    5.0000    6.2471    0.0000 C   0  0
   17.7483    7.3803    0.0000 C   0  0
   17.0235    6.9662    0.0000 C   0  0
   16.2987    7.3803    0.0000 C   0  0
   15.5740    6.9662    0.0000 C   0  0
   14.8492    7.3803    0.0000 C   0  0
   14.1244    6.9662    0.0000 C   0  0
   13.3996    7.3803    0.0000 C   0  0
   12.6748    6.9662    0.0000 C   0  0
   11.9500    7.3803    0.0000 C   0  0
   11.2252    6.9662    0.0000 C   0  0
   10.5004    7.3803    0.0000 C   0  0
    9.7756    6.9662    0.0000 C   0  0
    9.0508    7.3803    0.0000 C   0  0
    8.3260    6.9662    0.0000 C   0  0
    7.6012    7.3803    0.0000 C   0  0
    6.8764    6.9662    0.0000 C   0  0
    6.1516    7.3803    0.0000 C   0  0
   21.9320   10.0439    0.0000 C   0  0
   21.2072    9.6287    0.0000 C   0  0
   20.4824    9.6287    0.0000 C   0  0
   19.7576   10.0439    0.0000 C   0  0
   19.0328    9.6287    0.0000 C   0  0
   18.3080    9.6287    0.0000 C   0  0
   17.5832   10.0439    0.0000 C   0  0
   16.8585    9.6287    0.0000 C   0  0
   16.1337    9.6287    0.0000 C   0  0
   15.4089   10.0439    0.0000 C   0  0
   14.6841    9.6287    0.0000 C   0  0
   13.9593    9.6287    0.0000 C   0  0
   13.2345   10.0439    0.0000 C   0  0
   12.5097    9.6287    0.0000 C   0  0
   11.7849    9.6287    0.0000 C   0  0
   11.0601   10.0439    0.0000 C   0  0
   10.3353    9.6287    0.0000 C   0  0
    9.6105    9.6287    0.0000 C   0  0
    8.8857   10.0439    0.0000 C   0  0
    8.1609    9.6287    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012293

> <Synonyms>
LMGL03012293

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012293

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24973

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6424    7.3804    0.0000 C   0  0
   20.9230    6.9662    0.0000 C   0  0  1  0  0  0
   20.2040    7.3804    0.0000 C   0  0
   19.4846    6.9662    0.0000 O   0  0
   18.7655    7.3804    0.0000 C   0  0
   18.7655    8.2116    0.0000 O   0  0
   20.5074    6.2471    0.0000 O   0  0
   19.7882    5.8314    0.0000 C   0  0
   19.7882    5.0000    0.0000 O   0  0
   19.0692    6.2471    0.0000 C   0  0
   18.0464    6.9662    0.0000 C   0  0
   21.6424    8.2109    0.0000 O   0  0
   22.2296    8.7982    0.0000 C   0  0
   22.2296    9.6287    0.0000 C   0  0
   22.9489    8.3828    0.0000 O   0  0
   18.3444    5.8314    0.0000 C   0  0
   17.6196    6.2471    0.0000 C   0  0
   16.8948    5.8314    0.0000 C   0  0
   16.1700    6.2471    0.0000 C   0  0
   15.4452    5.8314    0.0000 C   0  0
   14.7204    6.2471    0.0000 C   0  0
   13.9956    5.8314    0.0000 C   0  0
   13.2708    6.2471    0.0000 C   0  0
   12.5460    5.8314    0.0000 C   0  0
   11.8212    6.2471    0.0000 C   0  0
   11.0964    5.8314    0.0000 C   0  0
   10.3716    6.2471    0.0000 C   0  0
    9.6468    5.8314    0.0000 C   0  0
    8.9220    6.2471    0.0000 C   0  0
    8.1972    5.8314    0.0000 C   0  0
    7.4724    6.2471    0.0000 C   0  0
    6.7476    5.8314    0.0000 C   0  0
    6.0228    6.2471    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3217    7.3804    0.0000 C   0  0
   16.5969    6.9662    0.0000 C   0  0
   15.8721    7.3804    0.0000 C   0  0
   15.1473    6.9662    0.0000 C   0  0
   14.4225    7.3804    0.0000 C   0  0
   13.6976    6.9662    0.0000 C   0  0
   12.9728    7.3804    0.0000 C   0  0
   12.2480    6.9662    0.0000 C   0  0
   11.5232    7.3804    0.0000 C   0  0
   10.7984    6.9662    0.0000 C   0  0
   10.0736    7.3804    0.0000 C   0  0
    9.3488    6.9662    0.0000 C   0  0
    8.6240    7.3804    0.0000 C   0  0
    7.8992    6.9662    0.0000 C   0  0
    7.1744    7.3804    0.0000 C   0  0
    6.4496    6.9662    0.0000 C   0  0
    5.7248    7.3804    0.0000 C   0  0
    5.0000    6.9662    0.0000 C   0  0
   21.5054   10.0439    0.0000 C   0  0
   20.7806    9.6288    0.0000 C   0  0
   20.0558    9.6288    0.0000 C   0  0
   19.3310   10.0439    0.0000 C   0  0
   18.6062    9.6288    0.0000 C   0  0
   17.8814    9.6288    0.0000 C   0  0
   17.1566   10.0439    0.0000 C   0  0
   16.4318    9.6288    0.0000 C   0  0
   15.7070    9.6288    0.0000 C   0  0
   14.9822   10.0439    0.0000 C   0  0
   14.2574    9.6288    0.0000 C   0  0
   13.5326    9.6288    0.0000 C   0  0
   12.8078   10.0439    0.0000 C   0  0
   12.0829    9.6288    0.0000 C   0  0
   11.3581    9.6288    0.0000 C   0  0
   10.6333   10.0439    0.0000 C   0  0
    9.9085    9.6288    0.0000 C   0  0
    9.1837    9.6288    0.0000 C   0  0
    8.4589   10.0439    0.0000 C   0  0
    7.7341    9.6288    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012294

> <Synonyms>
LMGL03012294

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012294

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24974

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8362    7.4081    0.0000 C   0  0
   21.1084    6.9891    0.0000 C   0  0  1  0  0  0
   20.3810    7.4081    0.0000 C   0  0
   19.6532    6.9891    0.0000 O   0  0
   18.9258    7.4081    0.0000 C   0  0
   18.9258    8.2490    0.0000 O   0  0
   20.6879    6.2616    0.0000 O   0  0
   19.9604    5.8411    0.0000 C   0  0
   19.9604    5.0000    0.0000 O   0  0
   19.2330    6.2616    0.0000 C   0  0
   18.1983    6.9891    0.0000 C   0  0
   21.8362    8.2483    0.0000 O   0  0
   22.4302    8.8424    0.0000 C   0  0
   22.4302    9.6826    0.0000 C   0  0
   23.1578    8.4222    0.0000 O   0  0
   18.4998    5.8411    0.0000 C   0  0
   17.7666    6.2616    0.0000 C   0  0
   17.0333    5.8411    0.0000 C   0  0
   16.3001    5.8411    0.0000 C   0  0
   15.5668    6.2616    0.0000 C   0  0
   14.8336    5.8411    0.0000 C   0  0
   14.1004    5.8411    0.0000 C   0  0
   13.3671    6.2616    0.0000 C   0  0
   12.6339    5.8411    0.0000 C   0  0
   11.9006    5.8411    0.0000 C   0  0
   11.1674    6.2616    0.0000 C   0  0
   10.4341    5.8411    0.0000 C   0  0
    9.7009    5.8411    0.0000 C   0  0
    8.9677    6.2616    0.0000 C   0  0
    8.2344    5.8411    0.0000 C   0  0
    7.5012    5.8411    0.0000 C   0  0
    6.7679    6.2616    0.0000 C   0  0
    6.0347    5.8411    0.0000 C   0  0
   17.4651    7.4081    0.0000 C   0  0
   16.7319    6.9891    0.0000 C   0  0
   15.9986    7.4081    0.0000 C   0  0
   15.2654    6.9891    0.0000 C   0  0
   14.5322    7.4081    0.0000 C   0  0
   13.7989    6.9891    0.0000 C   0  0
   13.0657    7.4081    0.0000 C   0  0
   12.3324    6.9891    0.0000 C   0  0
   11.5992    7.4081    0.0000 C   0  0
   10.8659    7.4081    0.0000 C   0  0
   10.1327    6.9891    0.0000 C   0  0
    9.3995    7.4081    0.0000 C   0  0
    8.6662    6.9891    0.0000 C   0  0
    7.9330    7.4081    0.0000 C   0  0
    7.1997    6.9891    0.0000 C   0  0
    6.4665    7.4081    0.0000 C   0  0
    5.7332    6.9891    0.0000 C   0  0
    5.0000    7.4081    0.0000 C   0  0
   21.6976   10.1027    0.0000 C   0  0
   20.9643    9.6827    0.0000 C   0  0
   20.2311    9.6827    0.0000 C   0  0
   19.4978   10.1027    0.0000 C   0  0
   18.7646    9.6827    0.0000 C   0  0
   18.0314    9.6827    0.0000 C   0  0
   17.2981   10.1027    0.0000 C   0  0
   16.5649    9.6827    0.0000 C   0  0
   15.8316    9.6827    0.0000 C   0  0
   15.0984   10.1027    0.0000 C   0  0
   14.3651    9.6827    0.0000 C   0  0
   13.6319    9.6827    0.0000 C   0  0
   12.8987   10.1027    0.0000 C   0  0
   12.1654    9.6827    0.0000 C   0  0
   11.4322    9.6827    0.0000 C   0  0
   10.6989   10.1027    0.0000 C   0  0
    9.9657    9.6827    0.0000 C   0  0
    9.2324    9.6827    0.0000 C   0  0
    8.4992   10.1027    0.0000 C   0  0
    7.7660    9.6827    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012295

> <Synonyms>
LMGL03012295

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012295

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24975

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8360    7.4081    0.0000 C   0  0
   21.1082    6.9891    0.0000 C   0  0  1  0  0  0
   20.3808    7.4081    0.0000 C   0  0
   19.6531    6.9891    0.0000 O   0  0
   18.9256    7.4081    0.0000 C   0  0
   18.9256    8.2489    0.0000 O   0  0
   20.6877    6.2616    0.0000 O   0  0
   19.9602    5.8411    0.0000 C   0  0
   19.9602    5.0000    0.0000 O   0  0
   19.2328    6.2616    0.0000 C   0  0
   18.1981    6.9891    0.0000 C   0  0
   21.8360    8.2482    0.0000 O   0  0
   22.4300    8.8423    0.0000 C   0  0
   22.4300    9.6825    0.0000 C   0  0
   23.1576    8.4222    0.0000 O   0  0
   18.4996    5.8411    0.0000 C   0  0
   17.7664    6.2616    0.0000 C   0  0
   17.0332    5.8411    0.0000 C   0  0
   16.2999    5.8411    0.0000 C   0  0
   15.5667    6.2616    0.0000 C   0  0
   14.8335    5.8411    0.0000 C   0  0
   14.1002    5.8411    0.0000 C   0  0
   13.3670    6.2616    0.0000 C   0  0
   12.6338    5.8411    0.0000 C   0  0
   11.9005    5.8411    0.0000 C   0  0
   11.1673    6.2616    0.0000 C   0  0
   10.4341    5.8411    0.0000 C   0  0
    9.7008    5.8411    0.0000 C   0  0
    8.9676    6.2616    0.0000 C   0  0
    8.2344    5.8411    0.0000 C   0  0
    7.5011    6.2616    0.0000 C   0  0
    6.7679    5.8411    0.0000 C   0  0
    6.0347    6.2616    0.0000 C   0  0
   17.4650    7.4081    0.0000 C   0  0
   16.7317    6.9891    0.0000 C   0  0
   15.9985    7.4081    0.0000 C   0  0
   15.2653    6.9891    0.0000 C   0  0
   14.5320    7.4081    0.0000 C   0  0
   13.7988    6.9891    0.0000 C   0  0
   13.0656    7.4081    0.0000 C   0  0
   12.3323    6.9891    0.0000 C   0  0
   11.5991    7.4081    0.0000 C   0  0
   10.8659    7.4081    0.0000 C   0  0
   10.1326    6.9891    0.0000 C   0  0
    9.3994    7.4081    0.0000 C   0  0
    8.6662    7.4081    0.0000 C   0  0
    7.9329    6.9891    0.0000 C   0  0
    7.1997    7.4081    0.0000 C   0  0
    6.4665    6.9891    0.0000 C   0  0
    5.7332    7.4081    0.0000 C   0  0
    5.0000    6.9891    0.0000 C   0  0
   21.6974   10.1026    0.0000 C   0  0
   20.9641    9.6826    0.0000 C   0  0
   20.2309    9.6826    0.0000 C   0  0
   19.4977   10.1026    0.0000 C   0  0
   18.7644    9.6826    0.0000 C   0  0
   18.0312    9.6826    0.0000 C   0  0
   17.2980   10.1026    0.0000 C   0  0
   16.5647    9.6826    0.0000 C   0  0
   15.8315    9.6826    0.0000 C   0  0
   15.0983   10.1026    0.0000 C   0  0
   14.3650    9.6826    0.0000 C   0  0
   13.6318    9.6826    0.0000 C   0  0
   12.8986   10.1026    0.0000 C   0  0
   12.1653    9.6826    0.0000 C   0  0
   11.4321    9.6826    0.0000 C   0  0
   10.6989   10.1026    0.0000 C   0  0
    9.9656    9.6826    0.0000 C   0  0
    9.2324    9.6826    0.0000 C   0  0
    8.4992   10.1026    0.0000 C   0  0
    7.7659    9.6826    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012296

> <Synonyms>
LMGL03012296

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012296

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24976

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8357    7.4080    0.0000 C   0  0
   21.1080    6.9891    0.0000 C   0  0  1  0  0  0
   20.3806    7.4080    0.0000 C   0  0
   19.6529    6.9891    0.0000 O   0  0
   18.9255    7.4080    0.0000 C   0  0
   18.9255    8.2489    0.0000 O   0  0
   20.6875    6.2616    0.0000 O   0  0
   19.9600    5.8411    0.0000 C   0  0
   19.9600    5.0000    0.0000 O   0  0
   19.2326    6.2616    0.0000 C   0  0
   18.1979    6.9891    0.0000 C   0  0
   21.8357    8.2482    0.0000 O   0  0
   22.4298    8.8423    0.0000 C   0  0
   22.4298    9.6824    0.0000 C   0  0
   23.1574    8.4221    0.0000 O   0  0
   18.4995    5.8411    0.0000 C   0  0
   17.7662    6.2616    0.0000 C   0  0
   17.0330    5.8411    0.0000 C   0  0
   16.2998    6.2616    0.0000 C   0  0
   15.5666    5.8411    0.0000 C   0  0
   14.8333    6.2616    0.0000 C   0  0
   14.1001    6.2616    0.0000 C   0  0
   13.3669    5.8411    0.0000 C   0  0
   12.6337    6.2616    0.0000 C   0  0
   11.9005    6.2616    0.0000 C   0  0
   11.1672    5.8411    0.0000 C   0  0
   10.4340    6.2616    0.0000 C   0  0
    9.7008    6.2616    0.0000 C   0  0
    8.9676    5.8411    0.0000 C   0  0
    8.2343    6.2616    0.0000 C   0  0
    7.5011    5.8411    0.0000 C   0  0
    6.7679    6.2616    0.0000 C   0  0
    6.0347    5.8411    0.0000 C   0  0
   17.4648    7.4080    0.0000 C   0  0
   16.7316    6.9891    0.0000 C   0  0
   15.9984    7.4080    0.0000 C   0  0
   15.2651    6.9891    0.0000 C   0  0
   14.5319    7.4080    0.0000 C   0  0
   13.7987    6.9891    0.0000 C   0  0
   13.0655    6.9891    0.0000 C   0  0
   12.3322    7.4080    0.0000 C   0  0
   11.5990    6.9891    0.0000 C   0  0
   10.8658    6.9891    0.0000 C   0  0
   10.1326    7.4080    0.0000 C   0  0
    9.3993    6.9891    0.0000 C   0  0
    8.6661    6.9891    0.0000 C   0  0
    7.9329    7.4080    0.0000 C   0  0
    7.1997    6.9891    0.0000 C   0  0
    6.4664    7.4080    0.0000 C   0  0
    5.7332    6.9891    0.0000 C   0  0
    5.0000    7.4080    0.0000 C   0  0
   21.6971   10.1025    0.0000 C   0  0
   20.9639    9.6826    0.0000 C   0  0
   20.2307    9.6826    0.0000 C   0  0
   19.4975   10.1025    0.0000 C   0  0
   18.7642    9.6826    0.0000 C   0  0
   18.0310    9.6826    0.0000 C   0  0
   17.2978   10.1025    0.0000 C   0  0
   16.5646    9.6826    0.0000 C   0  0
   15.8313    9.6826    0.0000 C   0  0
   15.0981   10.1025    0.0000 C   0  0
   14.3649    9.6826    0.0000 C   0  0
   13.6317    9.6826    0.0000 C   0  0
   12.8985   10.1025    0.0000 C   0  0
   12.1652    9.6826    0.0000 C   0  0
   11.4320    9.6826    0.0000 C   0  0
   10.6988   10.1025    0.0000 C   0  0
    9.9656    9.6826    0.0000 C   0  0
    9.2323    9.6826    0.0000 C   0  0
    8.4991   10.1025    0.0000 C   0  0
    7.7659    9.6826    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012297

> <Synonyms>
LMGL03012297

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012297

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24977

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.1750    7.3540    0.0000 C   0  0
   21.4636    6.9445    0.0000 C   0  0  1  0  0  0
   20.7525    7.3540    0.0000 C   0  0
   20.0411    6.9445    0.0000 O   0  0
   19.3300    7.3540    0.0000 C   0  0
   19.3300    8.1760    0.0000 O   0  0
   21.0526    6.2333    0.0000 O   0  0
   20.3414    5.8222    0.0000 C   0  0
   20.3414    5.0000    0.0000 O   0  0
   19.6302    6.2333    0.0000 C   0  0
   18.6188    6.9445    0.0000 C   0  0
   22.1750    8.1753    0.0000 O   0  0
   22.7557    8.7561    0.0000 C   0  0
   22.7557    9.5775    0.0000 C   0  0
   23.4670    8.3454    0.0000 O   0  0
   18.9136    5.8222    0.0000 C   0  0
   18.1968    6.2333    0.0000 C   0  0
   17.4800    5.8222    0.0000 C   0  0
   16.7632    6.2333    0.0000 C   0  0
   16.0464    5.8222    0.0000 C   0  0
   15.3296    6.2333    0.0000 C   0  0
   14.6129    5.8222    0.0000 C   0  0
   13.8961    6.2333    0.0000 C   0  0
   13.1793    5.8222    0.0000 C   0  0
   12.4625    6.2333    0.0000 C   0  0
   11.7457    5.8222    0.0000 C   0  0
   11.0289    6.2333    0.0000 C   0  0
   10.3122    5.8222    0.0000 C   0  0
    9.5954    6.2333    0.0000 C   0  0
    8.8786    5.8222    0.0000 C   0  0
    8.1618    6.2333    0.0000 C   0  0
    7.4450    5.8222    0.0000 C   0  0
    6.7282    6.2333    0.0000 C   0  0
    6.0115    5.8222    0.0000 C   0  0
    5.2947    6.2333    0.0000 C   0  0
   17.9021    7.3540    0.0000 C   0  0
   17.1853    6.9445    0.0000 C   0  0
   16.4685    7.3540    0.0000 C   0  0
   15.7517    6.9445    0.0000 C   0  0
   15.0350    7.3540    0.0000 C   0  0
   14.3182    6.9445    0.0000 C   0  0
   13.6014    7.3540    0.0000 C   0  0
   12.8846    6.9445    0.0000 C   0  0
   12.1678    7.3540    0.0000 C   0  0
   11.4510    6.9445    0.0000 C   0  0
   10.7343    7.3540    0.0000 C   0  0
   10.0175    6.9445    0.0000 C   0  0
    9.3007    7.3540    0.0000 C   0  0
    8.5839    6.9445    0.0000 C   0  0
    7.8671    7.3540    0.0000 C   0  0
    7.1504    6.9445    0.0000 C   0  0
    6.4336    7.3540    0.0000 C   0  0
    5.7168    6.9445    0.0000 C   0  0
    5.0000    7.3540    0.0000 C   0  0
   22.0395    9.9881    0.0000 C   0  0
   21.3227    9.5776    0.0000 C   0  0
   20.6060    9.9881    0.0000 C   0  0
   19.8892    9.5776    0.0000 C   0  0
   19.1724    9.9881    0.0000 C   0  0
   18.4556    9.5776    0.0000 C   0  0
   17.7388    9.9881    0.0000 C   0  0
   17.0220    9.5776    0.0000 C   0  0
   16.3053    9.9881    0.0000 C   0  0
   15.5885    9.5776    0.0000 C   0  0
   14.8717    9.9881    0.0000 C   0  0
   14.1549    9.5776    0.0000 C   0  0
   13.4381    9.9881    0.0000 C   0  0
   12.7213    9.5776    0.0000 C   0  0
   12.0046    9.9881    0.0000 C   0  0
   11.2878    9.5776    0.0000 C   0  0
   10.5710    9.9881    0.0000 C   0  0
    9.8542    9.5776    0.0000 C   0  0
    9.1374    9.9881    0.0000 C   0  0
    8.4206    9.5776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012298

> <Synonyms>
LMGL03012298

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012298

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
24978

> <Molecular_Formula>
C68H132O6

> <H_Count>
132

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.00239

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0658    7.3799    0.0000 C   0  0
   21.3465    6.9658    0.0000 C   0  0  1  0  0  0
   20.6276    7.3799    0.0000 C   0  0
   19.9084    6.9658    0.0000 O   0  0
   19.1895    7.3799    0.0000 C   0  0
   19.1895    8.2109    0.0000 O   0  0
   20.9310    6.2468    0.0000 O   0  0
   20.2119    5.8312    0.0000 C   0  0
   20.2119    5.0000    0.0000 O   0  0
   19.4930    6.2468    0.0000 C   0  0
   18.4705    6.9658    0.0000 C   0  0
   22.0658    8.2102    0.0000 O   0  0
   22.6528    8.7974    0.0000 C   0  0
   22.6528    9.6277    0.0000 C   0  0
   23.3720    8.3821    0.0000 O   0  0
   18.7685    5.8312    0.0000 C   0  0
   18.0438    6.2468    0.0000 C   0  0
   17.3192    5.8312    0.0000 C   0  0
   16.5945    6.2468    0.0000 C   0  0
   15.8698    5.8312    0.0000 C   0  0
   15.1452    6.2468    0.0000 C   0  0
   14.4205    5.8312    0.0000 C   0  0
   13.6959    6.2468    0.0000 C   0  0
   12.9712    5.8312    0.0000 C   0  0
   12.2466    6.2468    0.0000 C   0  0
   11.5219    5.8312    0.0000 C   0  0
   10.7973    5.8312    0.0000 C   0  0
   10.0726    6.2468    0.0000 C   0  0
    9.3479    5.8312    0.0000 C   0  0
    8.6233    6.2468    0.0000 C   0  0
    7.8986    5.8312    0.0000 C   0  0
    7.1740    6.2468    0.0000 C   0  0
    6.4493    5.8312    0.0000 C   0  0
    5.7247    6.2468    0.0000 C   0  0
    5.0000    5.8312    0.0000 C   0  0
   17.7459    7.3799    0.0000 C   0  0
   17.0212    6.9658    0.0000 C   0  0
   16.2966    7.3799    0.0000 C   0  0
   15.5719    7.3799    0.0000 C   0  0
   14.8473    6.9658    0.0000 C   0  0
   14.1226    7.3799    0.0000 C   0  0
   13.3980    7.3799    0.0000 C   0  0
   12.6733    6.9658    0.0000 C   0  0
   11.9486    7.3799    0.0000 C   0  0
   11.2240    7.3799    0.0000 C   0  0
   10.4993    6.9658    0.0000 C   0  0
    9.7747    7.3799    0.0000 C   0  0
    9.0500    7.3799    0.0000 C   0  0
    8.3254    6.9658    0.0000 C   0  0
    7.6007    7.3799    0.0000 C   0  0
    6.8761    6.9658    0.0000 C   0  0
    6.1514    7.3799    0.0000 C   0  0
    5.4267    6.9658    0.0000 C   0  0
   21.9288   10.0429    0.0000 C   0  0
   21.2041    9.6278    0.0000 C   0  0
   20.4795   10.0429    0.0000 C   0  0
   19.7548    9.6278    0.0000 C   0  0
   19.0302   10.0429    0.0000 C   0  0
   18.3055    9.6278    0.0000 C   0  0
   17.5808   10.0429    0.0000 C   0  0
   16.8562    9.6278    0.0000 C   0  0
   16.1315   10.0429    0.0000 C   0  0
   15.4069    9.6278    0.0000 C   0  0
   14.6822   10.0429    0.0000 C   0  0
   13.9576   10.0429    0.0000 C   0  0
   13.2329    9.6278    0.0000 C   0  0
   12.5082   10.0429    0.0000 C   0  0
   11.7836    9.6278    0.0000 C   0  0
   11.0589   10.0429    0.0000 C   0  0
   10.3343    9.6278    0.0000 C   0  0
    9.6096   10.0429    0.0000 C   0  0
    8.8850    9.6278    0.0000 C   0  0
    8.1603   10.0429    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012299

> <Synonyms>
LMGL03012299

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012299

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
24979

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0655    7.3799    0.0000 C   0  0
   21.3463    6.9658    0.0000 C   0  0  1  0  0  0
   20.6274    7.3799    0.0000 C   0  0
   19.9082    6.9658    0.0000 O   0  0
   19.1893    7.3799    0.0000 C   0  0
   19.1893    8.2109    0.0000 O   0  0
   20.9308    6.2468    0.0000 O   0  0
   20.2118    5.8312    0.0000 C   0  0
   20.2118    5.0000    0.0000 O   0  0
   19.4928    6.2468    0.0000 C   0  0
   18.4703    6.9658    0.0000 C   0  0
   22.0655    8.2102    0.0000 O   0  0
   22.6526    8.7974    0.0000 C   0  0
   22.6526    9.6277    0.0000 C   0  0
   23.3717    8.3821    0.0000 O   0  0
   18.7683    5.8312    0.0000 C   0  0
   18.0437    6.2468    0.0000 C   0  0
   17.3190    5.8312    0.0000 C   0  0
   16.5944    6.2468    0.0000 C   0  0
   15.8697    5.8312    0.0000 C   0  0
   15.1451    6.2468    0.0000 C   0  0
   14.4204    5.8312    0.0000 C   0  0
   13.6958    6.2468    0.0000 C   0  0
   12.9711    5.8312    0.0000 C   0  0
   12.2465    6.2468    0.0000 C   0  0
   11.5218    5.8312    0.0000 C   0  0
   10.7972    6.2468    0.0000 C   0  0
   10.0725    5.8312    0.0000 C   0  0
    9.3479    6.2468    0.0000 C   0  0
    8.6232    5.8312    0.0000 C   0  0
    7.8986    6.2468    0.0000 C   0  0
    7.1739    5.8312    0.0000 C   0  0
    6.4493    6.2468    0.0000 C   0  0
    5.7246    5.8312    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7457    7.3799    0.0000 C   0  0
   17.0211    6.9658    0.0000 C   0  0
   16.2964    7.3799    0.0000 C   0  0
   15.5718    7.3799    0.0000 C   0  0
   14.8472    6.9658    0.0000 C   0  0
   14.1225    7.3799    0.0000 C   0  0
   13.3979    7.3799    0.0000 C   0  0
   12.6732    6.9658    0.0000 C   0  0
   11.9486    7.3799    0.0000 C   0  0
   11.2239    7.3799    0.0000 C   0  0
   10.4993    6.9658    0.0000 C   0  0
    9.7746    7.3799    0.0000 C   0  0
    9.0500    7.3799    0.0000 C   0  0
    8.3253    6.9658    0.0000 C   0  0
    7.6007    7.3799    0.0000 C   0  0
    6.8760    7.3799    0.0000 C   0  0
    6.1514    6.9658    0.0000 C   0  0
    5.4267    7.3799    0.0000 C   0  0
   21.9286   10.0428    0.0000 C   0  0
   21.2039    9.6278    0.0000 C   0  0
   20.4793   10.0428    0.0000 C   0  0
   19.7546    9.6278    0.0000 C   0  0
   19.0300   10.0428    0.0000 C   0  0
   18.3053    9.6278    0.0000 C   0  0
   17.5807   10.0428    0.0000 C   0  0
   16.8560    9.6278    0.0000 C   0  0
   16.1314   10.0428    0.0000 C   0  0
   15.4067    9.6278    0.0000 C   0  0
   14.6821   10.0428    0.0000 C   0  0
   13.9574   10.0428    0.0000 C   0  0
   13.2328    9.6278    0.0000 C   0  0
   12.5082   10.0428    0.0000 C   0  0
   11.7835    9.6278    0.0000 C   0  0
   11.0589   10.0428    0.0000 C   0  0
   10.3342    9.6278    0.0000 C   0  0
    9.6096   10.0428    0.0000 C   0  0
    8.8849    9.6278    0.0000 C   0  0
    8.1603   10.0428    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012300

> <Synonyms>
LMGL03012300

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012300

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24980

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2066    7.3584    0.0000 C   0  0
   21.4939    6.9480    0.0000 C   0  0  1  0  0  0
   20.7815    7.3584    0.0000 C   0  0
   20.0688    6.9480    0.0000 O   0  0
   19.3563    7.3584    0.0000 C   0  0
   19.3563    8.1819    0.0000 O   0  0
   21.0821    6.2355    0.0000 O   0  0
   20.3696    5.8237    0.0000 C   0  0
   20.3696    5.0000    0.0000 O   0  0
   19.6571    6.2355    0.0000 C   0  0
   18.6438    6.9480    0.0000 C   0  0
   22.2066    8.1812    0.0000 O   0  0
   22.7884    8.7631    0.0000 C   0  0
   22.7884    9.5859    0.0000 C   0  0
   23.5010    8.3515    0.0000 O   0  0
   18.9391    5.8237    0.0000 C   0  0
   18.2210    6.2355    0.0000 C   0  0
   17.5029    5.8237    0.0000 C   0  0
   16.7848    6.2355    0.0000 C   0  0
   16.0667    5.8237    0.0000 C   0  0
   15.3486    6.2355    0.0000 C   0  0
   14.6305    5.8237    0.0000 C   0  0
   13.9124    6.2355    0.0000 C   0  0
   13.1943    5.8237    0.0000 C   0  0
   12.4762    6.2355    0.0000 C   0  0
   11.7581    5.8237    0.0000 C   0  0
   11.0400    6.2355    0.0000 C   0  0
   10.3219    5.8237    0.0000 C   0  0
    9.6038    6.2355    0.0000 C   0  0
    8.8857    5.8237    0.0000 C   0  0
    8.1676    6.2355    0.0000 C   0  0
    7.4495    5.8237    0.0000 C   0  0
    6.7314    6.2355    0.0000 C   0  0
    6.0133    5.8237    0.0000 C   0  0
   17.9258    7.3584    0.0000 C   0  0
   17.2077    6.9480    0.0000 C   0  0
   16.4896    7.3584    0.0000 C   0  0
   15.7715    6.9480    0.0000 C   0  0
   15.0534    7.3584    0.0000 C   0  0
   14.3353    6.9480    0.0000 C   0  0
   13.6172    7.3584    0.0000 C   0  0
   12.8991    6.9480    0.0000 C   0  0
   12.1810    7.3584    0.0000 C   0  0
   11.4629    6.9480    0.0000 C   0  0
   10.7448    7.3584    0.0000 C   0  0
   10.0267    6.9480    0.0000 C   0  0
    9.3086    7.3584    0.0000 C   0  0
    8.5905    6.9480    0.0000 C   0  0
    7.8724    7.3584    0.0000 C   0  0
    7.1543    6.9480    0.0000 C   0  0
    6.4362    7.3584    0.0000 C   0  0
    5.7181    6.9480    0.0000 C   0  0
    5.0000    7.3584    0.0000 C   0  0
   22.0709    9.9973    0.0000 C   0  0
   21.3528    9.5860    0.0000 C   0  0
   20.6347    9.9973    0.0000 C   0  0
   19.9166    9.5860    0.0000 C   0  0
   19.1985    9.9973    0.0000 C   0  0
   18.4804    9.5860    0.0000 C   0  0
   17.7623    9.9973    0.0000 C   0  0
   17.0442    9.5860    0.0000 C   0  0
   16.3261    9.9973    0.0000 C   0  0
   15.6080    9.5860    0.0000 C   0  0
   14.8898    9.9973    0.0000 C   0  0
   14.1717    9.9973    0.0000 C   0  0
   13.4536    9.5860    0.0000 C   0  0
   12.7355    9.9973    0.0000 C   0  0
   12.0174    9.5860    0.0000 C   0  0
   11.2993    9.9973    0.0000 C   0  0
   10.5812    9.5860    0.0000 C   0  0
    9.8631    9.9973    0.0000 C   0  0
    9.1450    9.5860    0.0000 C   0  0
    8.4269    9.9973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012301

> <Synonyms>
LMGL03012301

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012301

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
24981

> <Molecular_Formula>
C67H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.97109

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1290    7.3887    0.0000 C   0  0
   21.4071    6.9731    0.0000 C   0  0  1  0  0  0
   20.6855    7.3887    0.0000 C   0  0
   19.9637    6.9731    0.0000 O   0  0
   19.2421    7.3887    0.0000 C   0  0
   19.2421    8.2228    0.0000 O   0  0
   20.9900    6.2514    0.0000 O   0  0
   20.2683    5.8343    0.0000 C   0  0
   20.2683    5.0000    0.0000 O   0  0
   19.5467    6.2514    0.0000 C   0  0
   18.5204    6.9731    0.0000 C   0  0
   22.1290    8.2221    0.0000 O   0  0
   22.7183    8.8115    0.0000 C   0  0
   22.7183    9.6449    0.0000 C   0  0
   23.4400    8.3947    0.0000 O   0  0
   18.8195    5.8343    0.0000 C   0  0
   18.0922    6.2514    0.0000 C   0  0
   17.3648    5.8343    0.0000 C   0  0
   16.6375    6.2514    0.0000 C   0  0
   15.9101    5.8343    0.0000 C   0  0
   15.1828    6.2514    0.0000 C   0  0
   14.4555    5.8343    0.0000 C   0  0
   13.7281    6.2514    0.0000 C   0  0
   13.0008    6.2514    0.0000 C   0  0
   12.2734    5.8343    0.0000 C   0  0
   11.5461    6.2514    0.0000 C   0  0
   10.8187    6.2514    0.0000 C   0  0
   10.0914    5.8343    0.0000 C   0  0
    9.3641    6.2514    0.0000 C   0  0
    8.6367    6.2514    0.0000 C   0  0
    7.9094    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7931    7.3887    0.0000 C   0  0
   17.0658    6.9731    0.0000 C   0  0
   16.3385    7.3887    0.0000 C   0  0
   15.6111    6.9731    0.0000 C   0  0
   14.8838    7.3887    0.0000 C   0  0
   14.1564    6.9731    0.0000 C   0  0
   13.4291    7.3887    0.0000 C   0  0
   12.7017    6.9731    0.0000 C   0  0
   11.9744    7.3887    0.0000 C   0  0
   11.2471    7.3887    0.0000 C   0  0
   10.5197    6.9731    0.0000 C   0  0
    9.7924    7.3887    0.0000 C   0  0
    9.0650    7.3887    0.0000 C   0  0
    8.3377    6.9731    0.0000 C   0  0
    7.6104    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1557    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9915   10.0616    0.0000 C   0  0
   21.2642    9.6450    0.0000 C   0  0
   20.5368   10.0616    0.0000 C   0  0
   19.8095    9.6450    0.0000 C   0  0
   19.0822   10.0616    0.0000 C   0  0
   18.3548    9.6450    0.0000 C   0  0
   17.6275   10.0616    0.0000 C   0  0
   16.9001    9.6450    0.0000 C   0  0
   16.1728    9.6450    0.0000 C   0  0
   15.4454   10.0616    0.0000 C   0  0
   14.7181    9.6450    0.0000 C   0  0
   13.9908    9.6450    0.0000 C   0  0
   13.2634   10.0616    0.0000 C   0  0
   12.5361    9.6450    0.0000 C   0  0
   11.8087    9.6450    0.0000 C   0  0
   11.0814   10.0616    0.0000 C   0  0
   10.3540    9.6450    0.0000 C   0  0
    9.6267   10.0616    0.0000 C   0  0
    8.8994    9.6450    0.0000 C   0  0
    8.1720   10.0616    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012302

> <Synonyms>
LMGL03012302

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012302

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24982

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0973    7.3843    0.0000 C   0  0
   21.3767    6.9695    0.0000 C   0  0  1  0  0  0
   20.6565    7.3843    0.0000 C   0  0
   19.9359    6.9695    0.0000 O   0  0
   19.2157    7.3843    0.0000 C   0  0
   19.2157    8.2169    0.0000 O   0  0
   20.9604    6.2491    0.0000 O   0  0
   20.2400    5.8328    0.0000 C   0  0
   20.2400    5.0000    0.0000 O   0  0
   19.5198    6.2491    0.0000 C   0  0
   18.4953    6.9695    0.0000 C   0  0
   22.0973    8.2162    0.0000 O   0  0
   22.6854    8.8044    0.0000 C   0  0
   22.6854    9.6363    0.0000 C   0  0
   23.4059    8.3884    0.0000 O   0  0
   18.7939    5.8328    0.0000 C   0  0
   18.0679    6.2491    0.0000 C   0  0
   17.3419    5.8328    0.0000 C   0  0
   16.6159    6.2491    0.0000 C   0  0
   15.8899    5.8328    0.0000 C   0  0
   15.1639    6.2491    0.0000 C   0  0
   14.4379    5.8328    0.0000 C   0  0
   13.7119    6.2491    0.0000 C   0  0
   12.9859    5.8328    0.0000 C   0  0
   12.2599    6.2491    0.0000 C   0  0
   11.5339    5.8328    0.0000 C   0  0
   10.8080    5.8328    0.0000 C   0  0
   10.0820    6.2491    0.0000 C   0  0
    9.3560    5.8328    0.0000 C   0  0
    8.6300    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7694    7.3843    0.0000 C   0  0
   17.0434    6.9695    0.0000 C   0  0
   16.3174    7.3843    0.0000 C   0  0
   15.5914    6.9695    0.0000 C   0  0
   14.8654    7.3843    0.0000 C   0  0
   14.1395    6.9695    0.0000 C   0  0
   13.4135    6.9695    0.0000 C   0  0
   12.6875    7.3843    0.0000 C   0  0
   11.9615    6.9695    0.0000 C   0  0
   11.2355    6.9695    0.0000 C   0  0
   10.5095    7.3843    0.0000 C   0  0
    9.7835    6.9695    0.0000 C   0  0
    9.0575    6.9695    0.0000 C   0  0
    8.3315    7.3843    0.0000 C   0  0
    7.6055    6.9695    0.0000 C   0  0
    6.8795    7.3843    0.0000 C   0  0
    6.1535    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9600   10.0522    0.0000 C   0  0
   21.2340    9.6364    0.0000 C   0  0
   20.5080   10.0522    0.0000 C   0  0
   19.7820    9.6364    0.0000 C   0  0
   19.0560   10.0522    0.0000 C   0  0
   18.3301    9.6364    0.0000 C   0  0
   17.6041   10.0522    0.0000 C   0  0
   16.8781    9.6364    0.0000 C   0  0
   16.1521    9.6364    0.0000 C   0  0
   15.4261   10.0522    0.0000 C   0  0
   14.7001    9.6364    0.0000 C   0  0
   13.9741    9.6364    0.0000 C   0  0
   13.2481   10.0522    0.0000 C   0  0
   12.5221    9.6364    0.0000 C   0  0
   11.7961    9.6364    0.0000 C   0  0
   11.0701   10.0522    0.0000 C   0  0
   10.3441    9.6364    0.0000 C   0  0
    9.6181   10.0522    0.0000 C   0  0
    8.8921    9.6364    0.0000 C   0  0
    8.1661   10.0522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012303

> <Synonyms>
LMGL03012303

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012303

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24983

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0970    7.3843    0.0000 C   0  0
   21.3765    6.9694    0.0000 C   0  0  1  0  0  0
   20.6563    7.3843    0.0000 C   0  0
   19.9357    6.9694    0.0000 O   0  0
   19.2155    7.3843    0.0000 C   0  0
   19.2155    8.2168    0.0000 O   0  0
   20.9602    6.2491    0.0000 O   0  0
   20.2398    5.8328    0.0000 C   0  0
   20.2398    5.0000    0.0000 O   0  0
   19.5196    6.2491    0.0000 C   0  0
   18.4951    6.9694    0.0000 C   0  0
   22.0970    8.2161    0.0000 O   0  0
   22.6852    8.8044    0.0000 C   0  0
   22.6852    9.6362    0.0000 C   0  0
   23.4056    8.3883    0.0000 O   0  0
   18.7937    5.8328    0.0000 C   0  0
   18.0677    6.2491    0.0000 C   0  0
   17.3417    5.8328    0.0000 C   0  0
   16.6158    6.2491    0.0000 C   0  0
   15.8898    5.8328    0.0000 C   0  0
   15.1638    6.2491    0.0000 C   0  0
   14.4378    5.8328    0.0000 C   0  0
   13.7118    6.2491    0.0000 C   0  0
   12.9858    5.8328    0.0000 C   0  0
   12.2598    6.2491    0.0000 C   0  0
   11.5339    5.8328    0.0000 C   0  0
   10.8079    6.2491    0.0000 C   0  0
   10.0819    5.8328    0.0000 C   0  0
    9.3559    6.2491    0.0000 C   0  0
    8.6299    5.8328    0.0000 C   0  0
    7.9039    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7693    7.3843    0.0000 C   0  0
   17.0433    6.9694    0.0000 C   0  0
   16.3173    7.3843    0.0000 C   0  0
   15.5913    7.3843    0.0000 C   0  0
   14.8653    6.9694    0.0000 C   0  0
   14.1393    7.3843    0.0000 C   0  0
   13.4134    7.3843    0.0000 C   0  0
   12.6874    6.9694    0.0000 C   0  0
   11.9614    7.3843    0.0000 C   0  0
   11.2354    7.3843    0.0000 C   0  0
   10.5094    6.9694    0.0000 C   0  0
    9.7834    7.3843    0.0000 C   0  0
    9.0574    7.3843    0.0000 C   0  0
    8.3315    6.9694    0.0000 C   0  0
    7.6055    7.3843    0.0000 C   0  0
    6.8795    6.9694    0.0000 C   0  0
    6.1535    7.3843    0.0000 C   0  0
    5.4275    6.9694    0.0000 C   0  0
   21.9598   10.0521    0.0000 C   0  0
   21.2338    9.6363    0.0000 C   0  0
   20.5078   10.0521    0.0000 C   0  0
   19.7819    9.6363    0.0000 C   0  0
   19.0559   10.0521    0.0000 C   0  0
   18.3299    9.6363    0.0000 C   0  0
   17.6039   10.0521    0.0000 C   0  0
   16.8779    9.6363    0.0000 C   0  0
   16.1519    9.6363    0.0000 C   0  0
   15.4259   10.0521    0.0000 C   0  0
   14.7000    9.6363    0.0000 C   0  0
   13.9740    9.6363    0.0000 C   0  0
   13.2480   10.0521    0.0000 C   0  0
   12.5220    9.6363    0.0000 C   0  0
   11.7960    9.6363    0.0000 C   0  0
   11.0700   10.0521    0.0000 C   0  0
   10.3441    9.6363    0.0000 C   0  0
    9.6181   10.0521    0.0000 C   0  0
    8.8921    9.6363    0.0000 C   0  0
    8.1661   10.0521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012304

> <Synonyms>
LMGL03012304

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012304

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24984

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7038    7.3892    0.0000 C   0  0
   20.9818    6.9735    0.0000 C   0  0  1  0  0  0
   20.2601    7.3892    0.0000 C   0  0
   19.5381    6.9735    0.0000 O   0  0
   18.8164    7.3892    0.0000 C   0  0
   18.8164    8.2234    0.0000 O   0  0
   20.5646    6.2517    0.0000 O   0  0
   19.8428    5.8345    0.0000 C   0  0
   19.8428    5.0000    0.0000 O   0  0
   19.1211    6.2517    0.0000 C   0  0
   18.0945    6.9735    0.0000 C   0  0
   21.7038    8.2227    0.0000 O   0  0
   22.2932    8.8122    0.0000 C   0  0
   22.2932    9.6458    0.0000 C   0  0
   23.0151    8.3953    0.0000 O   0  0
   18.3937    5.8345    0.0000 C   0  0
   17.6662    6.2517    0.0000 C   0  0
   16.9387    5.8345    0.0000 C   0  0
   16.2113    6.2517    0.0000 C   0  0
   15.4838    5.8345    0.0000 C   0  0
   14.7563    6.2517    0.0000 C   0  0
   14.0288    5.8345    0.0000 C   0  0
   13.3014    6.2517    0.0000 C   0  0
   12.5739    5.8345    0.0000 C   0  0
   11.8464    6.2517    0.0000 C   0  0
   11.1189    5.8345    0.0000 C   0  0
   10.3914    6.2517    0.0000 C   0  0
    9.6640    5.8345    0.0000 C   0  0
    8.9365    6.2517    0.0000 C   0  0
    8.2090    5.8345    0.0000 C   0  0
    7.4815    6.2517    0.0000 C   0  0
    6.7540    5.8345    0.0000 C   0  0
    6.0266    6.2517    0.0000 C   0  0
    5.2991    5.8345    0.0000 C   0  0
   17.3672    7.3892    0.0000 C   0  0
   16.6397    6.9735    0.0000 C   0  0
   15.9122    7.3892    0.0000 C   0  0
   15.1847    7.3892    0.0000 C   0  0
   14.4572    6.9735    0.0000 C   0  0
   13.7298    7.3892    0.0000 C   0  0
   13.0023    7.3892    0.0000 C   0  0
   12.2748    6.9735    0.0000 C   0  0
   11.5473    7.3892    0.0000 C   0  0
   10.8198    7.3892    0.0000 C   0  0
   10.0924    6.9735    0.0000 C   0  0
    9.3649    7.3892    0.0000 C   0  0
    8.6374    7.3892    0.0000 C   0  0
    7.9099    6.9735    0.0000 C   0  0
    7.1824    7.3892    0.0000 C   0  0
    6.4550    7.3892    0.0000 C   0  0
    5.7275    6.9735    0.0000 C   0  0
    5.0000    7.3892    0.0000 C   0  0
   21.5663   10.0626    0.0000 C   0  0
   20.8388    9.6459    0.0000 C   0  0
   20.1114   10.0626    0.0000 C   0  0
   19.3839    9.6459    0.0000 C   0  0
   18.6564   10.0626    0.0000 C   0  0
   17.9289    9.6459    0.0000 C   0  0
   17.2014   10.0626    0.0000 C   0  0
   16.4740    9.6459    0.0000 C   0  0
   15.7465    9.6459    0.0000 C   0  0
   15.0190   10.0626    0.0000 C   0  0
   14.2915    9.6459    0.0000 C   0  0
   13.5641    9.6459    0.0000 C   0  0
   12.8366   10.0626    0.0000 C   0  0
   12.1091    9.6459    0.0000 C   0  0
   11.3816    9.6459    0.0000 C   0  0
   10.6541   10.0626    0.0000 C   0  0
    9.9267    9.6459    0.0000 C   0  0
    9.1992   10.0626    0.0000 C   0  0
    8.4717    9.6459    0.0000 C   0  0
    7.7442   10.0626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012305

> <Synonyms>
LMGL03012305

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012305

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24985

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0040    7.3713    0.0000 C   0  0
   21.2874    6.9587    0.0000 C   0  0  1  0  0  0
   20.5711    7.3713    0.0000 C   0  0
   19.8545    6.9587    0.0000 O   0  0
   19.1381    7.3713    0.0000 C   0  0
   19.1381    8.1993    0.0000 O   0  0
   20.8733    6.2423    0.0000 O   0  0
   20.1569    5.8282    0.0000 C   0  0
   20.1569    5.0000    0.0000 O   0  0
   19.4406    6.2423    0.0000 C   0  0
   18.4217    6.9587    0.0000 C   0  0
   22.0040    8.1986    0.0000 O   0  0
   22.5890    8.7837    0.0000 C   0  0
   22.5890    9.6110    0.0000 C   0  0
   23.3055    8.3699    0.0000 O   0  0
   18.7187    5.8282    0.0000 C   0  0
   17.9966    6.2423    0.0000 C   0  0
   17.2746    5.8282    0.0000 C   0  0
   16.5526    6.2423    0.0000 C   0  0
   15.8305    5.8282    0.0000 C   0  0
   15.1085    6.2423    0.0000 C   0  0
   14.3865    5.8282    0.0000 C   0  0
   13.6644    6.2423    0.0000 C   0  0
   12.9424    5.8282    0.0000 C   0  0
   12.2203    6.2423    0.0000 C   0  0
   11.4983    5.8282    0.0000 C   0  0
   10.7763    5.8282    0.0000 C   0  0
   10.0542    6.2423    0.0000 C   0  0
    9.3322    5.8282    0.0000 C   0  0
    8.6102    5.8282    0.0000 C   0  0
    7.8881    6.2423    0.0000 C   0  0
    7.1661    5.8282    0.0000 C   0  0
    6.4441    6.2423    0.0000 C   0  0
    5.7220    5.8282    0.0000 C   0  0
    5.0000    6.2423    0.0000 C   0  0
   17.6998    7.3713    0.0000 C   0  0
   16.9778    6.9587    0.0000 C   0  0
   16.2557    7.3713    0.0000 C   0  0
   15.5337    6.9587    0.0000 C   0  0
   14.8117    7.3713    0.0000 C   0  0
   14.0896    6.9587    0.0000 C   0  0
   13.3676    7.3713    0.0000 C   0  0
   12.6455    6.9587    0.0000 C   0  0
   11.9235    7.3713    0.0000 C   0  0
   11.2015    6.9587    0.0000 C   0  0
   10.4794    7.3713    0.0000 C   0  0
    9.7574    6.9587    0.0000 C   0  0
    9.0354    7.3713    0.0000 C   0  0
    8.3133    6.9587    0.0000 C   0  0
    7.5913    7.3713    0.0000 C   0  0
    6.8693    6.9587    0.0000 C   0  0
    6.1472    7.3713    0.0000 C   0  0
    5.4252    6.9587    0.0000 C   0  0
   21.8675   10.0247    0.0000 C   0  0
   21.1455    9.6111    0.0000 C   0  0
   20.4235   10.0247    0.0000 C   0  0
   19.7014    9.6111    0.0000 C   0  0
   18.9794   10.0247    0.0000 C   0  0
   18.2574    9.6111    0.0000 C   0  0
   17.5353   10.0247    0.0000 C   0  0
   16.8133    9.6111    0.0000 C   0  0
   16.0913   10.0247    0.0000 C   0  0
   15.3692    9.6111    0.0000 C   0  0
   14.6472   10.0247    0.0000 C   0  0
   13.9252   10.0247    0.0000 C   0  0
   13.2031    9.6111    0.0000 C   0  0
   12.4811   10.0247    0.0000 C   0  0
   11.7590   10.0247    0.0000 C   0  0
   11.0370    9.6111    0.0000 C   0  0
   10.3150   10.0247    0.0000 C   0  0
    9.5929    9.6111    0.0000 C   0  0
    8.8709   10.0247    0.0000 C   0  0
    8.1489    9.6111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012306

> <Synonyms>
LMGL03012306

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012306

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24986

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0663    7.3800    0.0000 C   0  0
   21.3471    6.9659    0.0000 C   0  0  1  0  0  0
   20.6281    7.3800    0.0000 C   0  0
   19.9089    6.9659    0.0000 O   0  0
   19.1899    7.3800    0.0000 C   0  0
   19.1899    8.2110    0.0000 O   0  0
   20.9315    6.2469    0.0000 O   0  0
   20.2125    5.8313    0.0000 C   0  0
   20.2125    5.0000    0.0000 O   0  0
   19.4935    6.2469    0.0000 C   0  0
   18.4709    6.9659    0.0000 C   0  0
   22.0663    8.2103    0.0000 O   0  0
   22.6534    8.7975    0.0000 C   0  0
   22.6534    9.6279    0.0000 C   0  0
   23.3726    8.3822    0.0000 O   0  0
   18.7689    5.8313    0.0000 C   0  0
   18.0442    6.2469    0.0000 C   0  0
   17.3196    5.8313    0.0000 C   0  0
   16.5949    6.2469    0.0000 C   0  0
   15.8702    5.8313    0.0000 C   0  0
   15.1455    6.2469    0.0000 C   0  0
   14.4208    5.8313    0.0000 C   0  0
   13.6962    6.2469    0.0000 C   0  0
   12.9715    6.2469    0.0000 C   0  0
   12.2468    5.8313    0.0000 C   0  0
   11.5221    6.2469    0.0000 C   0  0
   10.7974    6.2469    0.0000 C   0  0
   10.0728    5.8313    0.0000 C   0  0
    9.3481    6.2469    0.0000 C   0  0
    8.6234    6.2469    0.0000 C   0  0
    7.8987    5.8313    0.0000 C   0  0
    7.1740    6.2469    0.0000 C   0  0
    6.4494    5.8313    0.0000 C   0  0
    5.7247    6.2469    0.0000 C   0  0
    5.0000    5.8313    0.0000 C   0  0
   17.7463    7.3800    0.0000 C   0  0
   17.0216    6.9659    0.0000 C   0  0
   16.2970    7.3800    0.0000 C   0  0
   15.5723    6.9659    0.0000 C   0  0
   14.8476    7.3800    0.0000 C   0  0
   14.1229    6.9659    0.0000 C   0  0
   13.3982    7.3800    0.0000 C   0  0
   12.6736    6.9659    0.0000 C   0  0
   11.9489    7.3800    0.0000 C   0  0
   11.2242    7.3800    0.0000 C   0  0
   10.4995    6.9659    0.0000 C   0  0
    9.7748    7.3800    0.0000 C   0  0
    9.0502    6.9659    0.0000 C   0  0
    8.3255    7.3800    0.0000 C   0  0
    7.6008    6.9659    0.0000 C   0  0
    6.8761    7.3800    0.0000 C   0  0
    6.1514    6.9659    0.0000 C   0  0
    5.4268    7.3800    0.0000 C   0  0
   21.9293   10.0431    0.0000 C   0  0
   21.2047    9.6280    0.0000 C   0  0
   20.4800   10.0431    0.0000 C   0  0
   19.7553    9.6280    0.0000 C   0  0
   19.0306   10.0431    0.0000 C   0  0
   18.3059    9.6280    0.0000 C   0  0
   17.5813   10.0431    0.0000 C   0  0
   16.8566    9.6280    0.0000 C   0  0
   16.1319   10.0431    0.0000 C   0  0
   15.4072    9.6280    0.0000 C   0  0
   14.6825   10.0431    0.0000 C   0  0
   13.9579   10.0431    0.0000 C   0  0
   13.2332    9.6280    0.0000 C   0  0
   12.5085   10.0431    0.0000 C   0  0
   11.7838   10.0431    0.0000 C   0  0
   11.0591    9.6280    0.0000 C   0  0
   10.3345   10.0431    0.0000 C   0  0
    9.6098    9.6280    0.0000 C   0  0
    8.8851   10.0431    0.0000 C   0  0
    8.1604    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012307

> <Synonyms>
LMGL03012307

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012307

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24987

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0348    7.3756    0.0000 C   0  0
   21.3169    6.9623    0.0000 C   0  0  1  0  0  0
   20.5993    7.3756    0.0000 C   0  0
   19.8813    6.9623    0.0000 O   0  0
   19.1637    7.3756    0.0000 C   0  0
   19.1637    8.2051    0.0000 O   0  0
   20.9021    6.2445    0.0000 O   0  0
   20.1844    5.8297    0.0000 C   0  0
   20.1844    5.0000    0.0000 O   0  0
   19.4667    6.2445    0.0000 C   0  0
   18.4460    6.9623    0.0000 C   0  0
   22.0348    8.2044    0.0000 O   0  0
   22.6208    8.7905    0.0000 C   0  0
   22.6208    9.6193    0.0000 C   0  0
   23.3386    8.3760    0.0000 O   0  0
   18.7435    5.8297    0.0000 C   0  0
   18.0202    6.2445    0.0000 C   0  0
   17.2968    5.8297    0.0000 C   0  0
   16.5735    6.2445    0.0000 C   0  0
   15.8501    5.8297    0.0000 C   0  0
   15.1268    6.2445    0.0000 C   0  0
   14.4034    5.8297    0.0000 C   0  0
   13.6801    6.2445    0.0000 C   0  0
   12.9568    5.8297    0.0000 C   0  0
   12.2334    6.2445    0.0000 C   0  0
   11.5101    5.8297    0.0000 C   0  0
   10.7867    5.8297    0.0000 C   0  0
   10.0634    6.2445    0.0000 C   0  0
    9.3401    5.8297    0.0000 C   0  0
    8.6167    6.2445    0.0000 C   0  0
    7.8934    5.8297    0.0000 C   0  0
    7.1700    6.2445    0.0000 C   0  0
    6.4467    5.8297    0.0000 C   0  0
    5.7233    6.2445    0.0000 C   0  0
    5.0000    5.8297    0.0000 C   0  0
   17.7228    7.3756    0.0000 C   0  0
   16.9994    6.9623    0.0000 C   0  0
   16.2761    7.3756    0.0000 C   0  0
   15.5528    6.9623    0.0000 C   0  0
   14.8294    7.3756    0.0000 C   0  0
   14.1061    6.9623    0.0000 C   0  0
   13.3827    7.3756    0.0000 C   0  0
   12.6594    6.9623    0.0000 C   0  0
   11.9360    7.3756    0.0000 C   0  0
   11.2127    7.3756    0.0000 C   0  0
   10.4894    6.9623    0.0000 C   0  0
    9.7660    7.3756    0.0000 C   0  0
    9.0427    7.3756    0.0000 C   0  0
    8.3193    6.9623    0.0000 C   0  0
    7.5960    7.3756    0.0000 C   0  0
    6.8727    6.9623    0.0000 C   0  0
    6.1493    7.3756    0.0000 C   0  0
    5.4260    6.9623    0.0000 C   0  0
   21.8981   10.0338    0.0000 C   0  0
   21.1747    9.6194    0.0000 C   0  0
   20.4514   10.0338    0.0000 C   0  0
   19.7280    9.6194    0.0000 C   0  0
   19.0047   10.0338    0.0000 C   0  0
   18.2814    9.6194    0.0000 C   0  0
   17.5580   10.0338    0.0000 C   0  0
   16.8347    9.6194    0.0000 C   0  0
   16.1113   10.0338    0.0000 C   0  0
   15.3880    9.6194    0.0000 C   0  0
   14.6646   10.0338    0.0000 C   0  0
   13.9413   10.0338    0.0000 C   0  0
   13.2180    9.6194    0.0000 C   0  0
   12.4946   10.0338    0.0000 C   0  0
   11.7713   10.0338    0.0000 C   0  0
   11.0479    9.6194    0.0000 C   0  0
   10.3246   10.0338    0.0000 C   0  0
    9.6013    9.6194    0.0000 C   0  0
    8.8779   10.0338    0.0000 C   0  0
    8.1546    9.6194    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012308

> <Synonyms>
LMGL03012308

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012308

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24988

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0346    7.3755    0.0000 C   0  0
   21.3167    6.9622    0.0000 C   0  0  1  0  0  0
   20.5991    7.3755    0.0000 C   0  0
   19.8812    6.9622    0.0000 O   0  0
   19.1636    7.3755    0.0000 C   0  0
   19.1636    8.2051    0.0000 O   0  0
   20.9019    6.2445    0.0000 O   0  0
   20.1842    5.8297    0.0000 C   0  0
   20.1842    5.0000    0.0000 O   0  0
   19.4666    6.2445    0.0000 C   0  0
   18.4459    6.9622    0.0000 C   0  0
   22.0346    8.2044    0.0000 O   0  0
   22.6206    8.7905    0.0000 C   0  0
   22.6206    9.6193    0.0000 C   0  0
   23.3384    8.3760    0.0000 O   0  0
   18.7433    5.8297    0.0000 C   0  0
   18.0200    6.2445    0.0000 C   0  0
   17.2967    5.8297    0.0000 C   0  0
   16.5733    6.2445    0.0000 C   0  0
   15.8500    5.8297    0.0000 C   0  0
   15.1267    6.2445    0.0000 C   0  0
   14.4033    5.8297    0.0000 C   0  0
   13.6800    6.2445    0.0000 C   0  0
   12.9567    5.8297    0.0000 C   0  0
   12.2333    6.2445    0.0000 C   0  0
   11.5100    5.8297    0.0000 C   0  0
   10.7867    6.2445    0.0000 C   0  0
   10.0633    5.8297    0.0000 C   0  0
    9.3400    6.2445    0.0000 C   0  0
    8.6167    5.8297    0.0000 C   0  0
    7.8933    6.2445    0.0000 C   0  0
    7.1700    5.8297    0.0000 C   0  0
    6.4467    6.2445    0.0000 C   0  0
    5.7233    5.8297    0.0000 C   0  0
    5.0000    6.2445    0.0000 C   0  0
   17.7226    7.3755    0.0000 C   0  0
   16.9993    6.9622    0.0000 C   0  0
   16.2760    7.3755    0.0000 C   0  0
   15.5526    6.9622    0.0000 C   0  0
   14.8293    7.3755    0.0000 C   0  0
   14.1060    6.9622    0.0000 C   0  0
   13.3826    6.9622    0.0000 C   0  0
   12.6593    7.3755    0.0000 C   0  0
   11.9360    6.9622    0.0000 C   0  0
   11.2126    6.9622    0.0000 C   0  0
   10.4893    7.3755    0.0000 C   0  0
    9.7660    6.9622    0.0000 C   0  0
    9.0426    6.9622    0.0000 C   0  0
    8.3193    7.3755    0.0000 C   0  0
    7.5960    6.9622    0.0000 C   0  0
    6.8726    7.3755    0.0000 C   0  0
    6.1493    6.9622    0.0000 C   0  0
    5.4260    7.3755    0.0000 C   0  0
   21.8979   10.0337    0.0000 C   0  0
   21.1745    9.6194    0.0000 C   0  0
   20.4512   10.0337    0.0000 C   0  0
   19.7279    9.6194    0.0000 C   0  0
   19.0045   10.0337    0.0000 C   0  0
   18.2812    9.6194    0.0000 C   0  0
   17.5579   10.0337    0.0000 C   0  0
   16.8345    9.6194    0.0000 C   0  0
   16.1112   10.0337    0.0000 C   0  0
   15.3879    9.6194    0.0000 C   0  0
   14.6645   10.0337    0.0000 C   0  0
   13.9412   10.0337    0.0000 C   0  0
   13.2179    9.6194    0.0000 C   0  0
   12.4945   10.0337    0.0000 C   0  0
   11.7712   10.0337    0.0000 C   0  0
   11.0479    9.6194    0.0000 C   0  0
   10.3245   10.0337    0.0000 C   0  0
    9.6012    9.6194    0.0000 C   0  0
    8.8779   10.0337    0.0000 C   0  0
    8.1545    9.6194    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012309

> <Synonyms>
LMGL03012309

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012309

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24989

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6418    7.3803    0.0000 C   0  0
   20.9225    6.9662    0.0000 C   0  0  1  0  0  0
   20.2035    7.3803    0.0000 C   0  0
   19.4841    6.9662    0.0000 O   0  0
   18.7651    7.3803    0.0000 C   0  0
   18.7651    8.2115    0.0000 O   0  0
   20.5069    6.2470    0.0000 O   0  0
   19.7877    5.8314    0.0000 C   0  0
   19.7877    5.0000    0.0000 O   0  0
   19.0687    6.2470    0.0000 C   0  0
   18.0459    6.9662    0.0000 C   0  0
   21.6418    8.2108    0.0000 O   0  0
   22.2290    8.7980    0.0000 C   0  0
   22.2290    9.6285    0.0000 C   0  0
   22.9483    8.3827    0.0000 O   0  0
   18.3440    5.8314    0.0000 C   0  0
   17.6192    6.2470    0.0000 C   0  0
   16.8944    5.8314    0.0000 C   0  0
   16.1697    6.2470    0.0000 C   0  0
   15.4449    5.8314    0.0000 C   0  0
   14.7201    6.2470    0.0000 C   0  0
   13.9953    5.8314    0.0000 C   0  0
   13.2705    6.2470    0.0000 C   0  0
   12.5458    5.8314    0.0000 C   0  0
   11.8210    6.2470    0.0000 C   0  0
   11.0962    5.8314    0.0000 C   0  0
   10.3714    6.2470    0.0000 C   0  0
    9.6466    5.8314    0.0000 C   0  0
    8.9219    6.2470    0.0000 C   0  0
    8.1971    5.8314    0.0000 C   0  0
    7.4723    6.2470    0.0000 C   0  0
    6.7475    5.8314    0.0000 C   0  0
    6.0227    6.2470    0.0000 C   0  0
    5.2980    5.8314    0.0000 C   0  0
   17.3213    7.3803    0.0000 C   0  0
   16.5965    6.9662    0.0000 C   0  0
   15.8717    7.3803    0.0000 C   0  0
   15.1469    7.3803    0.0000 C   0  0
   14.4221    6.9662    0.0000 C   0  0
   13.6974    7.3803    0.0000 C   0  0
   12.9726    7.3803    0.0000 C   0  0
   12.2478    6.9662    0.0000 C   0  0
   11.5230    7.3803    0.0000 C   0  0
   10.7982    7.3803    0.0000 C   0  0
   10.0735    6.9662    0.0000 C   0  0
    9.3487    7.3803    0.0000 C   0  0
    8.6239    7.3803    0.0000 C   0  0
    7.8991    6.9662    0.0000 C   0  0
    7.1743    7.3803    0.0000 C   0  0
    6.4496    6.9662    0.0000 C   0  0
    5.7248    7.3803    0.0000 C   0  0
    5.0000    6.9662    0.0000 C   0  0
   21.5048   10.0438    0.0000 C   0  0
   20.7801    9.6286    0.0000 C   0  0
   20.0553   10.0438    0.0000 C   0  0
   19.3305    9.6286    0.0000 C   0  0
   18.6057   10.0438    0.0000 C   0  0
   17.8809    9.6286    0.0000 C   0  0
   17.1562   10.0438    0.0000 C   0  0
   16.4314    9.6286    0.0000 C   0  0
   15.7066   10.0438    0.0000 C   0  0
   14.9818    9.6286    0.0000 C   0  0
   14.2570   10.0438    0.0000 C   0  0
   13.5323   10.0438    0.0000 C   0  0
   12.8075    9.6286    0.0000 C   0  0
   12.0827   10.0438    0.0000 C   0  0
   11.3579   10.0438    0.0000 C   0  0
   10.6332    9.6286    0.0000 C   0  0
    9.9084   10.0438    0.0000 C   0  0
    9.1836    9.6286    0.0000 C   0  0
    8.4588   10.0438    0.0000 C   0  0
    7.7340    9.6286    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012310

> <Synonyms>
LMGL03012310

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012310

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24990

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8356    7.4080    0.0000 C   0  0
   21.1079    6.9891    0.0000 C   0  0  1  0  0  0
   20.3805    7.4080    0.0000 C   0  0
   19.6527    6.9891    0.0000 O   0  0
   18.9253    7.4080    0.0000 C   0  0
   18.9253    8.2489    0.0000 O   0  0
   20.6874    6.2615    0.0000 O   0  0
   19.9599    5.8411    0.0000 C   0  0
   19.9599    5.0000    0.0000 O   0  0
   19.2325    6.2615    0.0000 C   0  0
   18.1978    6.9891    0.0000 C   0  0
   21.8356    8.2482    0.0000 O   0  0
   22.4296    8.8423    0.0000 C   0  0
   22.4296    9.6824    0.0000 C   0  0
   23.1572    8.4221    0.0000 O   0  0
   18.4994    5.8411    0.0000 C   0  0
   17.7661    6.2615    0.0000 C   0  0
   17.0329    5.8411    0.0000 C   0  0
   16.2997    5.8411    0.0000 C   0  0
   15.5665    6.2615    0.0000 C   0  0
   14.8333    5.8411    0.0000 C   0  0
   14.1000    5.8411    0.0000 C   0  0
   13.3668    6.2615    0.0000 C   0  0
   12.6336    5.8411    0.0000 C   0  0
   11.9004    5.8411    0.0000 C   0  0
   11.1672    6.2615    0.0000 C   0  0
   10.4340    5.8411    0.0000 C   0  0
    9.7007    5.8411    0.0000 C   0  0
    8.9675    6.2615    0.0000 C   0  0
    8.2343    5.8411    0.0000 C   0  0
    7.5011    5.8411    0.0000 C   0  0
    6.7679    6.2615    0.0000 C   0  0
    6.0347    5.8411    0.0000 C   0  0
   17.4647    7.4080    0.0000 C   0  0
   16.7315    6.9891    0.0000 C   0  0
   15.9983    7.4080    0.0000 C   0  0
   15.2650    7.4080    0.0000 C   0  0
   14.5318    6.9891    0.0000 C   0  0
   13.7986    7.4080    0.0000 C   0  0
   13.0654    7.4080    0.0000 C   0  0
   12.3322    6.9891    0.0000 C   0  0
   11.5990    7.4080    0.0000 C   0  0
   10.8657    7.4080    0.0000 C   0  0
   10.1325    6.9891    0.0000 C   0  0
    9.3993    7.4080    0.0000 C   0  0
    8.6661    7.4080    0.0000 C   0  0
    7.9329    6.9891    0.0000 C   0  0
    7.1997    7.4080    0.0000 C   0  0
    6.4664    7.4080    0.0000 C   0  0
    5.7332    6.9891    0.0000 C   0  0
    5.0000    7.4080    0.0000 C   0  0
   21.6970   10.1025    0.0000 C   0  0
   20.9638    9.6825    0.0000 C   0  0
   20.2306   10.1025    0.0000 C   0  0
   19.4973    9.6825    0.0000 C   0  0
   18.7641   10.1025    0.0000 C   0  0
   18.0309    9.6825    0.0000 C   0  0
   17.2977   10.1025    0.0000 C   0  0
   16.5645    9.6825    0.0000 C   0  0
   15.8313   10.1025    0.0000 C   0  0
   15.0980    9.6825    0.0000 C   0  0
   14.3648   10.1025    0.0000 C   0  0
   13.6316   10.1025    0.0000 C   0  0
   12.8984    9.6825    0.0000 C   0  0
   12.1652   10.1025    0.0000 C   0  0
   11.4319   10.1025    0.0000 C   0  0
   10.6987    9.6825    0.0000 C   0  0
    9.9655   10.1025    0.0000 C   0  0
    9.2323    9.6825    0.0000 C   0  0
    8.4991   10.1025    0.0000 C   0  0
    7.7659    9.6825    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012311

> <Synonyms>
LMGL03012311

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012311

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24991

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2343    7.4034    0.0000 C   0  0
   21.5079    6.9852    0.0000 C   0  0  1  0  0  0
   20.7819    7.4034    0.0000 C   0  0
   20.0556    6.9852    0.0000 O   0  0
   19.3296    7.4034    0.0000 C   0  0
   19.3296    8.2426    0.0000 O   0  0
   21.0883    6.2591    0.0000 O   0  0
   20.3622    5.8394    0.0000 C   0  0
   20.3622    5.0000    0.0000 O   0  0
   19.6361    6.2591    0.0000 C   0  0
   18.6035    6.9852    0.0000 C   0  0
   22.2343    8.2419    0.0000 O   0  0
   22.8271    8.8349    0.0000 C   0  0
   22.8271    9.6734    0.0000 C   0  0
   23.5534    8.4155    0.0000 O   0  0
   18.9044    5.8394    0.0000 C   0  0
   18.1726    6.2591    0.0000 C   0  0
   17.4408    5.8394    0.0000 C   0  0
   16.7090    6.2591    0.0000 C   0  0
   15.9772    5.8394    0.0000 C   0  0
   15.2454    5.8394    0.0000 C   0  0
   14.5136    6.2591    0.0000 C   0  0
   13.7817    5.8394    0.0000 C   0  0
   13.0499    5.8394    0.0000 C   0  0
   12.3181    6.2591    0.0000 C   0  0
   11.5863    5.8394    0.0000 C   0  0
   10.8545    5.8394    0.0000 C   0  0
   10.1227    6.2591    0.0000 C   0  0
    9.3909    5.8394    0.0000 C   0  0
    8.6591    5.8394    0.0000 C   0  0
    7.9272    6.2591    0.0000 C   0  0
    7.1954    5.8394    0.0000 C   0  0
    6.4636    6.2591    0.0000 C   0  0
    5.7318    5.8394    0.0000 C   0  0
    5.0000    6.2591    0.0000 C   0  0
   17.8718    7.4034    0.0000 C   0  0
   17.1399    6.9852    0.0000 C   0  0
   16.4081    7.4034    0.0000 C   0  0
   15.6763    6.9852    0.0000 C   0  0
   14.9445    7.4034    0.0000 C   0  0
   14.2127    6.9852    0.0000 C   0  0
   13.4809    7.4034    0.0000 C   0  0
   12.7491    7.4034    0.0000 C   0  0
   12.0173    6.9852    0.0000 C   0  0
   11.2855    7.4034    0.0000 C   0  0
   10.5536    7.4034    0.0000 C   0  0
    9.8218    6.9852    0.0000 C   0  0
    9.0900    7.4034    0.0000 C   0  0
    8.3582    7.4034    0.0000 C   0  0
    7.6264    6.9852    0.0000 C   0  0
    6.8946    7.4034    0.0000 C   0  0
   22.0959   10.0927    0.0000 C   0  0
   21.3641    9.6735    0.0000 C   0  0
   20.6323   10.0927    0.0000 C   0  0
   19.9005    9.6735    0.0000 C   0  0
   19.1687   10.0927    0.0000 C   0  0
   18.4369   10.0927    0.0000 C   0  0
   17.7051    9.6735    0.0000 C   0  0
   16.9733   10.0927    0.0000 C   0  0
   16.2414   10.0927    0.0000 C   0  0
   15.5096    9.6735    0.0000 C   0  0
   14.7778   10.0927    0.0000 C   0  0
   14.0460   10.0927    0.0000 C   0  0
   13.3142    9.6735    0.0000 C   0  0
   12.5824   10.0927    0.0000 C   0  0
   11.8506   10.0927    0.0000 C   0  0
   11.1188    9.6735    0.0000 C   0  0
   10.3869   10.0927    0.0000 C   0  0
    9.6551    9.6735    0.0000 C   0  0
    8.9233   10.0927    0.0000 C   0  0
    8.1915    9.6735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012312

> <Synonyms>
LMGL03012312

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012312

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24992

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.0692    7.3804    0.0000 C   0  0
   21.3498    6.9662    0.0000 C   0  0  1  0  0  0
   20.6307    7.3804    0.0000 C   0  0
   19.9114    6.9662    0.0000 O   0  0
   19.1923    7.3804    0.0000 C   0  0
   19.1923    8.2116    0.0000 O   0  0
   20.9341    6.2471    0.0000 O   0  0
   20.2150    5.8314    0.0000 C   0  0
   20.2150    5.0000    0.0000 O   0  0
   19.4959    6.2471    0.0000 C   0  0
   18.4731    6.9662    0.0000 C   0  0
   22.0692    8.2109    0.0000 O   0  0
   22.6564    8.7982    0.0000 C   0  0
   22.6564    9.6287    0.0000 C   0  0
   23.3756    8.3828    0.0000 O   0  0
   18.7712    5.8314    0.0000 C   0  0
   18.0464    6.2471    0.0000 C   0  0
   17.3216    5.8314    0.0000 C   0  0
   16.5968    6.2471    0.0000 C   0  0
   15.8720    5.8314    0.0000 C   0  0
   15.1472    6.2471    0.0000 C   0  0
   14.4224    5.8314    0.0000 C   0  0
   13.6976    6.2471    0.0000 C   0  0
   12.9728    5.8314    0.0000 C   0  0
   12.2480    6.2471    0.0000 C   0  0
   11.5232    5.8314    0.0000 C   0  0
   10.7984    5.8314    0.0000 C   0  0
   10.0736    6.2471    0.0000 C   0  0
    9.3488    5.8314    0.0000 C   0  0
    8.6240    5.8314    0.0000 C   0  0
    7.8992    6.2471    0.0000 C   0  0
    7.1744    5.8314    0.0000 C   0  0
    6.4496    6.2471    0.0000 C   0  0
    5.7248    5.8314    0.0000 C   0  0
    5.0000    6.2471    0.0000 C   0  0
   17.7484    7.3804    0.0000 C   0  0
   17.0236    6.9662    0.0000 C   0  0
   16.2988    7.3804    0.0000 C   0  0
   15.5740    6.9662    0.0000 C   0  0
   14.8492    7.3804    0.0000 C   0  0
   14.1244    6.9662    0.0000 C   0  0
   13.3996    7.3804    0.0000 C   0  0
   12.6748    6.9662    0.0000 C   0  0
   11.9500    7.3804    0.0000 C   0  0
   11.2252    6.9662    0.0000 C   0  0
   10.5004    7.3804    0.0000 C   0  0
    9.7756    6.9662    0.0000 C   0  0
    9.0508    7.3804    0.0000 C   0  0
    8.3260    6.9662    0.0000 C   0  0
    7.6012    7.3804    0.0000 C   0  0
    6.8764    6.9662    0.0000 C   0  0
    6.1516    7.3804    0.0000 C   0  0
   21.9322   10.0439    0.0000 C   0  0
   21.2074    9.6288    0.0000 C   0  0
   20.4826   10.0439    0.0000 C   0  0
   19.7578    9.6288    0.0000 C   0  0
   19.0330   10.0439    0.0000 C   0  0
   18.3082   10.0439    0.0000 C   0  0
   17.5834    9.6288    0.0000 C   0  0
   16.8586   10.0439    0.0000 C   0  0
   16.1337   10.0439    0.0000 C   0  0
   15.4089    9.6288    0.0000 C   0  0
   14.6841   10.0439    0.0000 C   0  0
   13.9593   10.0439    0.0000 C   0  0
   13.2345    9.6288    0.0000 C   0  0
   12.5097   10.0439    0.0000 C   0  0
   11.7849   10.0439    0.0000 C   0  0
   11.0601    9.6288    0.0000 C   0  0
   10.3353   10.0439    0.0000 C   0  0
    9.6105    9.6288    0.0000 C   0  0
    8.8857   10.0439    0.0000 C   0  0
    8.1609    9.6288    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012313

> <Synonyms>
LMGL03012313

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012313

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
24993

> <Molecular_Formula>
C66H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0978    7.3844    0.0000 C   0  0
   21.3773    6.9695    0.0000 C   0  0  1  0  0  0
   20.6570    7.3844    0.0000 C   0  0
   19.9364    6.9695    0.0000 O   0  0
   19.2161    7.3844    0.0000 C   0  0
   19.2161    8.2170    0.0000 O   0  0
   20.9609    6.2492    0.0000 O   0  0
   20.2405    5.8328    0.0000 C   0  0
   20.2405    5.0000    0.0000 O   0  0
   19.5203    6.2492    0.0000 C   0  0
   18.4958    6.9695    0.0000 C   0  0
   22.0978    8.2163    0.0000 O   0  0
   22.6860    8.8045    0.0000 C   0  0
   22.6860    9.6364    0.0000 C   0  0
   23.4065    8.3885    0.0000 O   0  0
   18.7943    5.8328    0.0000 C   0  0
   18.0683    6.2492    0.0000 C   0  0
   17.3423    5.8328    0.0000 C   0  0
   16.6163    6.2492    0.0000 C   0  0
   15.8903    5.8328    0.0000 C   0  0
   15.1643    6.2492    0.0000 C   0  0
   14.4382    5.8328    0.0000 C   0  0
   13.7122    6.2492    0.0000 C   0  0
   12.9862    6.2492    0.0000 C   0  0
   12.2602    5.8328    0.0000 C   0  0
   11.5342    6.2492    0.0000 C   0  0
   10.8081    6.2492    0.0000 C   0  0
   10.0821    5.8328    0.0000 C   0  0
    9.3561    6.2492    0.0000 C   0  0
    8.6301    6.2492    0.0000 C   0  0
    7.9041    5.8328    0.0000 C   0  0
    7.1781    6.2492    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2492    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7698    7.3844    0.0000 C   0  0
   17.0438    6.9695    0.0000 C   0  0
   16.3178    7.3844    0.0000 C   0  0
   15.5918    6.9695    0.0000 C   0  0
   14.8658    7.3844    0.0000 C   0  0
   14.1398    6.9695    0.0000 C   0  0
   13.4137    7.3844    0.0000 C   0  0
   12.6877    6.9695    0.0000 C   0  0
   11.9617    7.3844    0.0000 C   0  0
   11.2357    6.9695    0.0000 C   0  0
   10.5097    7.3844    0.0000 C   0  0
    9.7837    6.9695    0.0000 C   0  0
    9.0576    7.3844    0.0000 C   0  0
    8.3316    6.9695    0.0000 C   0  0
    7.6056    7.3844    0.0000 C   0  0
    6.8796    6.9695    0.0000 C   0  0
    6.1536    7.3844    0.0000 C   0  0
    5.4275    6.9695    0.0000 C   0  0
   21.9606   10.0524    0.0000 C   0  0
   21.2346    9.6365    0.0000 C   0  0
   20.5086   10.0524    0.0000 C   0  0
   19.7825    9.6365    0.0000 C   0  0
   19.0565   10.0524    0.0000 C   0  0
   18.3305   10.0524    0.0000 C   0  0
   17.6045    9.6365    0.0000 C   0  0
   16.8785   10.0524    0.0000 C   0  0
   16.1524   10.0524    0.0000 C   0  0
   15.4264    9.6365    0.0000 C   0  0
   14.7004   10.0524    0.0000 C   0  0
   13.9744   10.0524    0.0000 C   0  0
   13.2484    9.6365    0.0000 C   0  0
   12.5224   10.0524    0.0000 C   0  0
   11.7963   10.0524    0.0000 C   0  0
   11.0703    9.6365    0.0000 C   0  0
   10.3443   10.0524    0.0000 C   0  0
    9.6183    9.6365    0.0000 C   0  0
    8.8923   10.0524    0.0000 C   0  0
    8.1662    9.6365    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012314

> <Synonyms>
LMGL03012314

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012314

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24994

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0662    7.3800    0.0000 C   0  0
   21.3469    6.9659    0.0000 C   0  0  1  0  0  0
   20.6280    7.3800    0.0000 C   0  0
   19.9088    6.9659    0.0000 O   0  0
   19.1898    7.3800    0.0000 C   0  0
   19.1898    8.2110    0.0000 O   0  0
   20.9314    6.2468    0.0000 O   0  0
   20.2123    5.8313    0.0000 C   0  0
   20.2123    5.0000    0.0000 O   0  0
   19.4934    6.2468    0.0000 C   0  0
   18.4708    6.9659    0.0000 C   0  0
   22.0662    8.2103    0.0000 O   0  0
   22.6533    8.7975    0.0000 C   0  0
   22.6533    9.6279    0.0000 C   0  0
   23.3724    8.3822    0.0000 O   0  0
   18.7688    5.8313    0.0000 C   0  0
   18.0441    6.2468    0.0000 C   0  0
   17.3195    5.8313    0.0000 C   0  0
   16.5948    6.2468    0.0000 C   0  0
   15.8701    5.8313    0.0000 C   0  0
   15.1454    6.2468    0.0000 C   0  0
   14.4208    5.8313    0.0000 C   0  0
   13.6961    6.2468    0.0000 C   0  0
   12.9714    5.8313    0.0000 C   0  0
   12.2467    6.2468    0.0000 C   0  0
   11.5221    5.8313    0.0000 C   0  0
   10.7974    5.8313    0.0000 C   0  0
   10.0727    6.2468    0.0000 C   0  0
    9.3480    5.8313    0.0000 C   0  0
    8.6234    6.2468    0.0000 C   0  0
    7.8987    5.8313    0.0000 C   0  0
    7.1740    6.2468    0.0000 C   0  0
    6.4493    5.8313    0.0000 C   0  0
    5.7247    6.2468    0.0000 C   0  0
    5.0000    5.8313    0.0000 C   0  0
   17.7462    7.3800    0.0000 C   0  0
   17.0215    6.9659    0.0000 C   0  0
   16.2969    7.3800    0.0000 C   0  0
   15.5722    6.9659    0.0000 C   0  0
   14.8475    7.3800    0.0000 C   0  0
   14.1228    6.9659    0.0000 C   0  0
   13.3982    7.3800    0.0000 C   0  0
   12.6735    6.9659    0.0000 C   0  0
   11.9488    7.3800    0.0000 C   0  0
   11.2241    7.3800    0.0000 C   0  0
   10.4995    6.9659    0.0000 C   0  0
    9.7748    7.3800    0.0000 C   0  0
    9.0501    6.9659    0.0000 C   0  0
    8.3254    7.3800    0.0000 C   0  0
    7.6008    6.9659    0.0000 C   0  0
    6.8761    7.3800    0.0000 C   0  0
    6.1514    6.9659    0.0000 C   0  0
    5.4268    7.3800    0.0000 C   0  0
   21.9292   10.0430    0.0000 C   0  0
   21.2045    9.6280    0.0000 C   0  0
   20.4799   10.0430    0.0000 C   0  0
   19.7552    9.6280    0.0000 C   0  0
   19.0305   10.0430    0.0000 C   0  0
   18.3058   10.0430    0.0000 C   0  0
   17.5812    9.6280    0.0000 C   0  0
   16.8565   10.0430    0.0000 C   0  0
   16.1318   10.0430    0.0000 C   0  0
   15.4071    9.6280    0.0000 C   0  0
   14.6825   10.0430    0.0000 C   0  0
   13.9578   10.0430    0.0000 C   0  0
   13.2331    9.6280    0.0000 C   0  0
   12.5084   10.0430    0.0000 C   0  0
   11.7838   10.0430    0.0000 C   0  0
   11.0591    9.6280    0.0000 C   0  0
   10.3344   10.0430    0.0000 C   0  0
    9.6097    9.6280    0.0000 C   0  0
    8.8851   10.0430    0.0000 C   0  0
    8.1604    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012315

> <Synonyms>
LMGL03012315

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012315

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24995

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0660    7.3799    0.0000 C   0  0
   21.3467    6.9659    0.0000 C   0  0  1  0  0  0
   20.6278    7.3799    0.0000 C   0  0
   19.9086    6.9659    0.0000 O   0  0
   19.1897    7.3799    0.0000 C   0  0
   19.1897    8.2110    0.0000 O   0  0
   20.9312    6.2468    0.0000 O   0  0
   20.2121    5.8313    0.0000 C   0  0
   20.2121    5.0000    0.0000 O   0  0
   19.4932    6.2468    0.0000 C   0  0
   18.4706    6.9659    0.0000 C   0  0
   22.0660    8.2103    0.0000 O   0  0
   22.6530    8.7974    0.0000 C   0  0
   22.6530    9.6278    0.0000 C   0  0
   23.3722    8.3822    0.0000 O   0  0
   18.7686    5.8313    0.0000 C   0  0
   18.0440    6.2468    0.0000 C   0  0
   17.3193    5.8313    0.0000 C   0  0
   16.5946    6.2468    0.0000 C   0  0
   15.8700    5.8313    0.0000 C   0  0
   15.1453    6.2468    0.0000 C   0  0
   14.4207    5.8313    0.0000 C   0  0
   13.6960    6.2468    0.0000 C   0  0
   12.9713    5.8313    0.0000 C   0  0
   12.2467    6.2468    0.0000 C   0  0
   11.5220    5.8313    0.0000 C   0  0
   10.7973    6.2468    0.0000 C   0  0
   10.0727    5.8313    0.0000 C   0  0
    9.3480    6.2468    0.0000 C   0  0
    8.6233    5.8313    0.0000 C   0  0
    7.8987    6.2468    0.0000 C   0  0
    7.1740    5.8313    0.0000 C   0  0
    6.4493    6.2468    0.0000 C   0  0
    5.7247    5.8313    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7461    7.3799    0.0000 C   0  0
   17.0214    6.9659    0.0000 C   0  0
   16.2967    7.3799    0.0000 C   0  0
   15.5721    6.9659    0.0000 C   0  0
   14.8474    7.3799    0.0000 C   0  0
   14.1227    6.9659    0.0000 C   0  0
   13.3981    7.3799    0.0000 C   0  0
   12.6734    6.9659    0.0000 C   0  0
   11.9487    7.3799    0.0000 C   0  0
   11.2241    7.3799    0.0000 C   0  0
   10.4994    6.9659    0.0000 C   0  0
    9.7747    7.3799    0.0000 C   0  0
    9.0501    7.3799    0.0000 C   0  0
    8.3254    6.9659    0.0000 C   0  0
    7.6007    7.3799    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3799    0.0000 C   0  0
    5.4267    6.9659    0.0000 C   0  0
   21.9290   10.0430    0.0000 C   0  0
   21.2043    9.6279    0.0000 C   0  0
   20.4797   10.0430    0.0000 C   0  0
   19.7550    9.6279    0.0000 C   0  0
   19.0303   10.0430    0.0000 C   0  0
   18.3057   10.0430    0.0000 C   0  0
   17.5810    9.6279    0.0000 C   0  0
   16.8563   10.0430    0.0000 C   0  0
   16.1317   10.0430    0.0000 C   0  0
   15.4070    9.6279    0.0000 C   0  0
   14.6823   10.0430    0.0000 C   0  0
   13.9577   10.0430    0.0000 C   0  0
   13.2330    9.6279    0.0000 C   0  0
   12.5083   10.0430    0.0000 C   0  0
   11.7837   10.0430    0.0000 C   0  0
   11.0590    9.6279    0.0000 C   0  0
   10.3343   10.0430    0.0000 C   0  0
    9.6097    9.6279    0.0000 C   0  0
    8.8850   10.0430    0.0000 C   0  0
    8.1603    9.6279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012316

> <Synonyms>
LMGL03012316

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012316

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24996

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6730    7.3848    0.0000 C   0  0
   20.9523    6.9698    0.0000 C   0  0  1  0  0  0
   20.2319    7.3848    0.0000 C   0  0
   19.5112    6.9698    0.0000 O   0  0
   18.7908    7.3848    0.0000 C   0  0
   18.7908    8.2175    0.0000 O   0  0
   20.5359    6.2494    0.0000 O   0  0
   19.8154    5.8329    0.0000 C   0  0
   19.8154    5.0000    0.0000 O   0  0
   19.0950    6.2494    0.0000 C   0  0
   18.0704    6.9698    0.0000 C   0  0
   21.6730    8.2168    0.0000 O   0  0
   22.2613    8.8052    0.0000 C   0  0
   22.2613    9.6372    0.0000 C   0  0
   22.9819    8.3890    0.0000 O   0  0
   18.3690    5.8329    0.0000 C   0  0
   17.6428    6.2494    0.0000 C   0  0
   16.9167    5.8329    0.0000 C   0  0
   16.1906    6.2494    0.0000 C   0  0
   15.4644    5.8329    0.0000 C   0  0
   14.7383    6.2494    0.0000 C   0  0
   14.0122    5.8329    0.0000 C   0  0
   13.2860    6.2494    0.0000 C   0  0
   12.5599    5.8329    0.0000 C   0  0
   11.8337    6.2494    0.0000 C   0  0
   11.1076    5.8329    0.0000 C   0  0
   10.3815    6.2494    0.0000 C   0  0
    9.6553    5.8329    0.0000 C   0  0
    8.9292    6.2494    0.0000 C   0  0
    8.2031    5.8329    0.0000 C   0  0
    7.4769    6.2494    0.0000 C   0  0
    6.7508    5.8329    0.0000 C   0  0
    6.0247    6.2494    0.0000 C   0  0
    5.2985    5.8329    0.0000 C   0  0
   17.3443    7.3848    0.0000 C   0  0
   16.6182    6.9698    0.0000 C   0  0
   15.8920    7.3848    0.0000 C   0  0
   15.1659    6.9698    0.0000 C   0  0
   14.4398    7.3848    0.0000 C   0  0
   13.7136    6.9698    0.0000 C   0  0
   12.9875    6.9698    0.0000 C   0  0
   12.2614    7.3848    0.0000 C   0  0
   11.5352    6.9698    0.0000 C   0  0
   10.8091    6.9698    0.0000 C   0  0
   10.0830    7.3848    0.0000 C   0  0
    9.3568    6.9698    0.0000 C   0  0
    8.6307    6.9698    0.0000 C   0  0
    7.9045    7.3848    0.0000 C   0  0
    7.1784    6.9698    0.0000 C   0  0
    6.4523    7.3848    0.0000 C   0  0
    5.7261    6.9698    0.0000 C   0  0
    5.0000    7.3848    0.0000 C   0  0
   21.5357   10.0532    0.0000 C   0  0
   20.8096    9.6373    0.0000 C   0  0
   20.0835   10.0532    0.0000 C   0  0
   19.3573    9.6373    0.0000 C   0  0
   18.6312   10.0532    0.0000 C   0  0
   17.9051   10.0532    0.0000 C   0  0
   17.1789    9.6373    0.0000 C   0  0
   16.4528   10.0532    0.0000 C   0  0
   15.7266   10.0532    0.0000 C   0  0
   15.0005    9.6373    0.0000 C   0  0
   14.2744   10.0532    0.0000 C   0  0
   13.5482   10.0532    0.0000 C   0  0
   12.8221    9.6373    0.0000 C   0  0
   12.0960   10.0532    0.0000 C   0  0
   11.3698   10.0532    0.0000 C   0  0
   10.6437    9.6373    0.0000 C   0  0
    9.9176   10.0532    0.0000 C   0  0
    9.1914    9.6373    0.0000 C   0  0
    8.4653   10.0532    0.0000 C   0  0
    7.7391    9.6373    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012317

> <Synonyms>
LMGL03012317

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012317

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
24997

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8679    7.4126    0.0000 C   0  0
   21.1388    6.9929    0.0000 C   0  0  1  0  0  0
   20.4100    7.4126    0.0000 C   0  0
   19.6809    6.9929    0.0000 O   0  0
   18.9521    7.4126    0.0000 C   0  0
   18.9521    8.2551    0.0000 O   0  0
   20.7175    6.2640    0.0000 O   0  0
   19.9886    5.8427    0.0000 C   0  0
   19.9886    5.0000    0.0000 O   0  0
   19.2598    6.2640    0.0000 C   0  0
   18.2232    6.9929    0.0000 C   0  0
   21.8679    8.2544    0.0000 O   0  0
   22.4631    8.8496    0.0000 C   0  0
   22.4631    9.6914    0.0000 C   0  0
   23.1921    8.4287    0.0000 O   0  0
   18.5253    5.8427    0.0000 C   0  0
   17.7906    6.2640    0.0000 C   0  0
   17.0560    5.8427    0.0000 C   0  0
   16.3214    5.8427    0.0000 C   0  0
   15.5868    6.2640    0.0000 C   0  0
   14.8521    5.8427    0.0000 C   0  0
   14.1175    5.8427    0.0000 C   0  0
   13.3829    6.2640    0.0000 C   0  0
   12.6483    5.8427    0.0000 C   0  0
   11.9136    5.8427    0.0000 C   0  0
   11.1790    6.2640    0.0000 C   0  0
   10.4444    5.8427    0.0000 C   0  0
    9.7098    5.8427    0.0000 C   0  0
    8.9751    6.2640    0.0000 C   0  0
    8.2405    5.8427    0.0000 C   0  0
    7.5059    5.8427    0.0000 C   0  0
    6.7713    6.2640    0.0000 C   0  0
    6.0366    5.8427    0.0000 C   0  0
   17.4886    7.4126    0.0000 C   0  0
   16.7540    6.9929    0.0000 C   0  0
   16.0194    7.4126    0.0000 C   0  0
   15.2848    7.4126    0.0000 C   0  0
   14.5501    6.9929    0.0000 C   0  0
   13.8155    7.4126    0.0000 C   0  0
   13.0809    7.4126    0.0000 C   0  0
   12.3463    6.9929    0.0000 C   0  0
   11.6116    7.4126    0.0000 C   0  0
   10.8770    7.4126    0.0000 C   0  0
   10.1424    6.9929    0.0000 C   0  0
    9.4078    7.4126    0.0000 C   0  0
    8.6731    7.4126    0.0000 C   0  0
    7.9385    6.9929    0.0000 C   0  0
    7.2039    7.4126    0.0000 C   0  0
    6.4693    6.9929    0.0000 C   0  0
    5.7346    7.4126    0.0000 C   0  0
    5.0000    6.9929    0.0000 C   0  0
   21.7291   10.1123    0.0000 C   0  0
   20.9944    9.6915    0.0000 C   0  0
   20.2598   10.1123    0.0000 C   0  0
   19.5252    9.6915    0.0000 C   0  0
   18.7906   10.1123    0.0000 C   0  0
   18.0559   10.1123    0.0000 C   0  0
   17.3213    9.6915    0.0000 C   0  0
   16.5867   10.1123    0.0000 C   0  0
   15.8521   10.1123    0.0000 C   0  0
   15.1174    9.6915    0.0000 C   0  0
   14.3828   10.1123    0.0000 C   0  0
   13.6482   10.1123    0.0000 C   0  0
   12.9136    9.6915    0.0000 C   0  0
   12.1789   10.1123    0.0000 C   0  0
   11.4443   10.1123    0.0000 C   0  0
   10.7097    9.6915    0.0000 C   0  0
    9.9750   10.1123    0.0000 C   0  0
    9.2404    9.6915    0.0000 C   0  0
    8.5058   10.1123    0.0000 C   0  0
    7.7712    9.6915    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012318

> <Synonyms>
LMGL03012318

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012318

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24998

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2346    7.4034    0.0000 C   0  0
   21.5083    6.9853    0.0000 C   0  0  1  0  0  0
   20.7823    7.4034    0.0000 C   0  0
   20.0559    6.9853    0.0000 O   0  0
   19.3299    7.4034    0.0000 C   0  0
   19.3299    8.2427    0.0000 O   0  0
   21.0886    6.2591    0.0000 O   0  0
   20.3625    5.8395    0.0000 C   0  0
   20.3625    5.0000    0.0000 O   0  0
   19.6365    6.2591    0.0000 C   0  0
   18.6038    6.9853    0.0000 C   0  0
   22.2346    8.2420    0.0000 O   0  0
   22.8275    8.8350    0.0000 C   0  0
   22.8275    9.6735    0.0000 C   0  0
   23.5538    8.4156    0.0000 O   0  0
   18.9047    5.8395    0.0000 C   0  0
   18.1729    6.2591    0.0000 C   0  0
   17.4411    5.8395    0.0000 C   0  0
   16.7092    6.2591    0.0000 C   0  0
   15.9774    5.8395    0.0000 C   0  0
   15.2456    5.8395    0.0000 C   0  0
   14.5138    6.2591    0.0000 C   0  0
   13.7819    5.8395    0.0000 C   0  0
   13.0501    5.8395    0.0000 C   0  0
   12.3183    6.2591    0.0000 C   0  0
   11.5864    5.8395    0.0000 C   0  0
   10.8546    5.8395    0.0000 C   0  0
   10.1228    6.2591    0.0000 C   0  0
    9.3910    5.8395    0.0000 C   0  0
    8.6591    5.8395    0.0000 C   0  0
    7.9273    6.2591    0.0000 C   0  0
    7.1955    5.8395    0.0000 C   0  0
    6.4637    5.8395    0.0000 C   0  0
    5.7318    6.2591    0.0000 C   0  0
    5.0000    5.8395    0.0000 C   0  0
   17.8720    7.4034    0.0000 C   0  0
   17.1402    6.9853    0.0000 C   0  0
   16.4084    7.4034    0.0000 C   0  0
   15.6766    6.9853    0.0000 C   0  0
   14.9447    7.4034    0.0000 C   0  0
   14.2129    6.9853    0.0000 C   0  0
   13.4811    7.4034    0.0000 C   0  0
   12.7492    7.4034    0.0000 C   0  0
   12.0174    6.9853    0.0000 C   0  0
   11.2856    7.4034    0.0000 C   0  0
   10.5538    6.9853    0.0000 C   0  0
    9.8219    7.4034    0.0000 C   0  0
    9.0901    6.9853    0.0000 C   0  0
    8.3583    7.4034    0.0000 C   0  0
    7.6264    6.9853    0.0000 C   0  0
    6.8946    7.4034    0.0000 C   0  0
   22.0963   10.0928    0.0000 C   0  0
   21.3645    9.6736    0.0000 C   0  0
   20.6327   10.0928    0.0000 C   0  0
   19.9008    9.6736    0.0000 C   0  0
   19.1690   10.0928    0.0000 C   0  0
   18.4372   10.0928    0.0000 C   0  0
   17.7053    9.6736    0.0000 C   0  0
   16.9735   10.0928    0.0000 C   0  0
   16.2417   10.0928    0.0000 C   0  0
   15.5099    9.6736    0.0000 C   0  0
   14.7780   10.0928    0.0000 C   0  0
   14.0462   10.0928    0.0000 C   0  0
   13.3144    9.6736    0.0000 C   0  0
   12.5825   10.0928    0.0000 C   0  0
   11.8507   10.0928    0.0000 C   0  0
   11.1189    9.6736    0.0000 C   0  0
   10.3871   10.0928    0.0000 C   0  0
    9.6552   10.0928    0.0000 C   0  0
    8.9234    9.6736    0.0000 C   0  0
    8.1916   10.0928    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012319

> <Synonyms>
LMGL03012319

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012319

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
24999

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2344    7.4034    0.0000 C   0  0
   21.5081    6.9853    0.0000 C   0  0  1  0  0  0
   20.7821    7.4034    0.0000 C   0  0
   20.0557    6.9853    0.0000 O   0  0
   19.3297    7.4034    0.0000 C   0  0
   19.3297    8.2427    0.0000 O   0  0
   21.0884    6.2591    0.0000 O   0  0
   20.3623    5.8395    0.0000 C   0  0
   20.3623    5.0000    0.0000 O   0  0
   19.6363    6.2591    0.0000 C   0  0
   18.6036    6.9853    0.0000 C   0  0
   22.2344    8.2420    0.0000 O   0  0
   22.8273    8.8349    0.0000 C   0  0
   22.8273    9.6735    0.0000 C   0  0
   23.5535    8.4156    0.0000 O   0  0
   18.9045    5.8395    0.0000 C   0  0
   18.1727    6.2591    0.0000 C   0  0
   17.4409    5.8395    0.0000 C   0  0
   16.7091    6.2591    0.0000 C   0  0
   15.9773    5.8395    0.0000 C   0  0
   15.2455    5.8395    0.0000 C   0  0
   14.5136    6.2591    0.0000 C   0  0
   13.7818    5.8395    0.0000 C   0  0
   13.0500    5.8395    0.0000 C   0  0
   12.3182    6.2591    0.0000 C   0  0
   11.5864    5.8395    0.0000 C   0  0
   10.8545    5.8395    0.0000 C   0  0
   10.1227    6.2591    0.0000 C   0  0
    9.3909    5.8395    0.0000 C   0  0
    8.6591    5.8395    0.0000 C   0  0
    7.9273    6.2591    0.0000 C   0  0
    7.1955    5.8395    0.0000 C   0  0
    6.4636    6.2591    0.0000 C   0  0
    5.7318    5.8395    0.0000 C   0  0
    5.0000    6.2591    0.0000 C   0  0
   17.8719    7.4034    0.0000 C   0  0
   17.1401    6.9853    0.0000 C   0  0
   16.4082    7.4034    0.0000 C   0  0
   15.6764    6.9853    0.0000 C   0  0
   14.9446    7.4034    0.0000 C   0  0
   14.2128    6.9853    0.0000 C   0  0
   13.4810    7.4034    0.0000 C   0  0
   12.7491    7.4034    0.0000 C   0  0
   12.0173    6.9853    0.0000 C   0  0
   11.2855    7.4034    0.0000 C   0  0
   10.5537    7.4034    0.0000 C   0  0
    9.8219    6.9853    0.0000 C   0  0
    9.0901    7.4034    0.0000 C   0  0
    8.3582    6.9853    0.0000 C   0  0
    7.6264    7.4034    0.0000 C   0  0
    6.8946    6.9853    0.0000 C   0  0
   22.0961   10.0927    0.0000 C   0  0
   21.3643    9.6736    0.0000 C   0  0
   20.6325   10.0927    0.0000 C   0  0
   19.9006    9.6736    0.0000 C   0  0
   19.1688   10.0927    0.0000 C   0  0
   18.4370   10.0927    0.0000 C   0  0
   17.7052    9.6736    0.0000 C   0  0
   16.9734   10.0927    0.0000 C   0  0
   16.2415   10.0927    0.0000 C   0  0
   15.5097    9.6736    0.0000 C   0  0
   14.7779   10.0927    0.0000 C   0  0
   14.0461   10.0927    0.0000 C   0  0
   13.3143    9.6736    0.0000 C   0  0
   12.5824   10.0927    0.0000 C   0  0
   11.8506   10.0927    0.0000 C   0  0
   11.1188    9.6736    0.0000 C   0  0
   10.3870   10.0927    0.0000 C   0  0
    9.6552   10.0927    0.0000 C   0  0
    8.9234    9.6736    0.0000 C   0  0
    8.1915   10.0927    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012320

> <Synonyms>
LMGL03012320

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012320

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25000

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2014    7.3988    0.0000 C   0  0
   21.4764    6.9815    0.0000 C   0  0  1  0  0  0
   20.7518    7.3988    0.0000 C   0  0
   20.0269    6.9815    0.0000 O   0  0
   19.3022    7.3988    0.0000 C   0  0
   19.3022    8.2364    0.0000 O   0  0
   21.0576    6.2567    0.0000 O   0  0
   20.3328    5.8378    0.0000 C   0  0
   20.3328    5.0000    0.0000 O   0  0
   19.6082    6.2567    0.0000 C   0  0
   18.5775    6.9815    0.0000 C   0  0
   22.2014    8.2357    0.0000 O   0  0
   22.7931    8.8276    0.0000 C   0  0
   22.7931    9.6645    0.0000 C   0  0
   23.5179    8.4090    0.0000 O   0  0
   18.8779    5.8378    0.0000 C   0  0
   18.1475    6.2567    0.0000 C   0  0
   17.4170    5.8378    0.0000 C   0  0
   16.6866    6.2567    0.0000 C   0  0
   15.9562    5.8378    0.0000 C   0  0
   15.2258    6.2567    0.0000 C   0  0
   14.4954    5.8378    0.0000 C   0  0
   13.7650    6.2567    0.0000 C   0  0
   13.0346    5.8378    0.0000 C   0  0
   12.3041    6.2567    0.0000 C   0  0
   11.5737    5.8378    0.0000 C   0  0
   10.8433    5.8378    0.0000 C   0  0
   10.1129    6.2567    0.0000 C   0  0
    9.3825    5.8378    0.0000 C   0  0
    8.6521    5.8378    0.0000 C   0  0
    7.9217    6.2567    0.0000 C   0  0
    7.1912    5.8378    0.0000 C   0  0
    6.4608    6.2567    0.0000 C   0  0
    5.7304    5.8378    0.0000 C   0  0
    5.0000    6.2567    0.0000 C   0  0
   17.8472    7.3988    0.0000 C   0  0
   17.1168    6.9815    0.0000 C   0  0
   16.3864    7.3988    0.0000 C   0  0
   15.6559    6.9815    0.0000 C   0  0
   14.9255    7.3988    0.0000 C   0  0
   14.1951    6.9815    0.0000 C   0  0
   13.4647    7.3988    0.0000 C   0  0
   12.7343    7.3988    0.0000 C   0  0
   12.0039    6.9815    0.0000 C   0  0
   11.2734    7.3988    0.0000 C   0  0
   10.5430    7.3988    0.0000 C   0  0
    9.8126    6.9815    0.0000 C   0  0
    9.0822    7.3988    0.0000 C   0  0
    8.3518    7.3988    0.0000 C   0  0
    7.6214    6.9815    0.0000 C   0  0
    6.8910    7.3988    0.0000 C   0  0
   22.0633   10.0830    0.0000 C   0  0
   21.3329    9.6646    0.0000 C   0  0
   20.6025   10.0830    0.0000 C   0  0
   19.8721    9.6646    0.0000 C   0  0
   19.1416   10.0830    0.0000 C   0  0
   18.4112   10.0830    0.0000 C   0  0
   17.6808    9.6646    0.0000 C   0  0
   16.9504   10.0830    0.0000 C   0  0
   16.2200   10.0830    0.0000 C   0  0
   15.4896    9.6646    0.0000 C   0  0
   14.7592   10.0830    0.0000 C   0  0
   14.0287   10.0830    0.0000 C   0  0
   13.2983    9.6646    0.0000 C   0  0
   12.5679   10.0830    0.0000 C   0  0
   11.8375   10.0830    0.0000 C   0  0
   11.1071    9.6646    0.0000 C   0  0
   10.3767   10.0830    0.0000 C   0  0
    9.6462   10.0830    0.0000 C   0  0
    8.9158    9.6646    0.0000 C   0  0
    8.1854   10.0830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012321

> <Synonyms>
LMGL03012321

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012321

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25001

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1330    7.3893    0.0000 C   0  0
   21.4109    6.9736    0.0000 C   0  0  1  0  0  0
   20.6892    7.3893    0.0000 C   0  0
   19.9671    6.9736    0.0000 O   0  0
   19.2454    7.3893    0.0000 C   0  0
   19.2454    8.2236    0.0000 O   0  0
   20.9937    6.2517    0.0000 O   0  0
   20.2719    5.8345    0.0000 C   0  0
   20.2719    5.0000    0.0000 O   0  0
   19.5501    6.2517    0.0000 C   0  0
   18.5235    6.9736    0.0000 C   0  0
   22.1330    8.2229    0.0000 O   0  0
   22.7224    8.8124    0.0000 C   0  0
   22.7224    9.6460    0.0000 C   0  0
   23.4443    8.3955    0.0000 O   0  0
   18.8227    5.8345    0.0000 C   0  0
   18.0952    6.2517    0.0000 C   0  0
   17.3677    5.8345    0.0000 C   0  0
   16.6402    6.2517    0.0000 C   0  0
   15.9127    5.8345    0.0000 C   0  0
   15.1851    6.2517    0.0000 C   0  0
   14.4576    5.8345    0.0000 C   0  0
   13.7301    6.2517    0.0000 C   0  0
   13.0026    6.2517    0.0000 C   0  0
   12.2751    5.8345    0.0000 C   0  0
   11.5476    6.2517    0.0000 C   0  0
   10.8201    6.2517    0.0000 C   0  0
   10.0926    5.8345    0.0000 C   0  0
    9.3651    6.2517    0.0000 C   0  0
    8.6376    6.2517    0.0000 C   0  0
    7.9100    5.8345    0.0000 C   0  0
    7.1825    6.2517    0.0000 C   0  0
    6.4550    5.8345    0.0000 C   0  0
    5.7275    6.2517    0.0000 C   0  0
    5.0000    5.8345    0.0000 C   0  0
   17.7961    7.3893    0.0000 C   0  0
   17.0686    6.9736    0.0000 C   0  0
   16.3411    7.3893    0.0000 C   0  0
   15.6136    6.9736    0.0000 C   0  0
   14.8861    7.3893    0.0000 C   0  0
   14.1585    6.9736    0.0000 C   0  0
   13.4310    7.3893    0.0000 C   0  0
   12.7035    6.9736    0.0000 C   0  0
   11.9760    7.3893    0.0000 C   0  0
   11.2485    6.9736    0.0000 C   0  0
   10.5210    7.3893    0.0000 C   0  0
    9.7935    6.9736    0.0000 C   0  0
    9.0660    7.3893    0.0000 C   0  0
    8.3385    6.9736    0.0000 C   0  0
    7.6110    7.3893    0.0000 C   0  0
    6.8834    6.9736    0.0000 C   0  0
    6.1559    7.3893    0.0000 C   0  0
   21.9954   10.0628    0.0000 C   0  0
   21.2679    9.6461    0.0000 C   0  0
   20.5404   10.0628    0.0000 C   0  0
   19.8129    9.6461    0.0000 C   0  0
   19.0854   10.0628    0.0000 C   0  0
   18.3579   10.0628    0.0000 C   0  0
   17.6304    9.6461    0.0000 C   0  0
   16.9029   10.0628    0.0000 C   0  0
   16.1754   10.0628    0.0000 C   0  0
   15.4479    9.6461    0.0000 C   0  0
   14.7203   10.0628    0.0000 C   0  0
   13.9928   10.0628    0.0000 C   0  0
   13.2653    9.6461    0.0000 C   0  0
   12.5378   10.0628    0.0000 C   0  0
   11.8103   10.0628    0.0000 C   0  0
   11.0828    9.6461    0.0000 C   0  0
   10.3553   10.0628    0.0000 C   0  0
    9.6278   10.0628    0.0000 C   0  0
    8.9003    9.6461    0.0000 C   0  0
    8.1728   10.0628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012322

> <Synonyms>
LMGL03012322

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012322

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25002

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0663    7.3800    0.0000 C   0  0
   21.3471    6.9659    0.0000 C   0  0  1  0  0  0
   20.6281    7.3800    0.0000 C   0  0
   19.9089    6.9659    0.0000 O   0  0
   19.1899    7.3800    0.0000 C   0  0
   19.1899    8.2110    0.0000 O   0  0
   20.9315    6.2469    0.0000 O   0  0
   20.2125    5.8313    0.0000 C   0  0
   20.2125    5.0000    0.0000 O   0  0
   19.4935    6.2469    0.0000 C   0  0
   18.4709    6.9659    0.0000 C   0  0
   22.0663    8.2103    0.0000 O   0  0
   22.6534    8.7975    0.0000 C   0  0
   22.6534    9.6279    0.0000 C   0  0
   23.3726    8.3822    0.0000 O   0  0
   18.7689    5.8313    0.0000 C   0  0
   18.0442    6.2469    0.0000 C   0  0
   17.3196    5.8313    0.0000 C   0  0
   16.5949    6.2469    0.0000 C   0  0
   15.8702    5.8313    0.0000 C   0  0
   15.1455    6.2469    0.0000 C   0  0
   14.4208    5.8313    0.0000 C   0  0
   13.6962    6.2469    0.0000 C   0  0
   12.9715    5.8313    0.0000 C   0  0
   12.2468    6.2469    0.0000 C   0  0
   11.5221    5.8313    0.0000 C   0  0
   10.7974    5.8313    0.0000 C   0  0
   10.0728    6.2469    0.0000 C   0  0
    9.3481    5.8313    0.0000 C   0  0
    8.6234    6.2469    0.0000 C   0  0
    7.8987    5.8313    0.0000 C   0  0
    7.1740    6.2469    0.0000 C   0  0
    6.4494    5.8313    0.0000 C   0  0
    5.7247    6.2469    0.0000 C   0  0
    5.0000    5.8313    0.0000 C   0  0
   17.7463    7.3800    0.0000 C   0  0
   17.0216    6.9659    0.0000 C   0  0
   16.2970    7.3800    0.0000 C   0  0
   15.5723    6.9659    0.0000 C   0  0
   14.8476    7.3800    0.0000 C   0  0
   14.1229    6.9659    0.0000 C   0  0
   13.3982    7.3800    0.0000 C   0  0
   12.6736    6.9659    0.0000 C   0  0
   11.9489    7.3800    0.0000 C   0  0
   11.2242    6.9659    0.0000 C   0  0
   10.4995    7.3800    0.0000 C   0  0
    9.7748    6.9659    0.0000 C   0  0
    9.0502    7.3800    0.0000 C   0  0
    8.3255    6.9659    0.0000 C   0  0
    7.6008    7.3800    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3800    0.0000 C   0  0
    5.4268    6.9659    0.0000 C   0  0
   21.9293   10.0431    0.0000 C   0  0
   21.2047    9.6280    0.0000 C   0  0
   20.4800   10.0431    0.0000 C   0  0
   19.7553    9.6280    0.0000 C   0  0
   19.0306   10.0431    0.0000 C   0  0
   18.3059   10.0431    0.0000 C   0  0
   17.5813    9.6280    0.0000 C   0  0
   16.8566   10.0431    0.0000 C   0  0
   16.1319   10.0431    0.0000 C   0  0
   15.4072    9.6280    0.0000 C   0  0
   14.6825   10.0431    0.0000 C   0  0
   13.9579   10.0431    0.0000 C   0  0
   13.2332    9.6280    0.0000 C   0  0
   12.5085   10.0431    0.0000 C   0  0
   11.7838   10.0431    0.0000 C   0  0
   11.0591    9.6280    0.0000 C   0  0
   10.3345   10.0431    0.0000 C   0  0
    9.6098   10.0431    0.0000 C   0  0
    8.8851    9.6280    0.0000 C   0  0
    8.1604   10.0431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012323

> <Synonyms>
LMGL03012323

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012323

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25003

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0661    7.3799    0.0000 C   0  0
   21.3469    6.9659    0.0000 C   0  0  1  0  0  0
   20.6279    7.3799    0.0000 C   0  0
   19.9087    6.9659    0.0000 O   0  0
   19.1898    7.3799    0.0000 C   0  0
   19.1898    8.2110    0.0000 O   0  0
   20.9313    6.2468    0.0000 O   0  0
   20.2123    5.8313    0.0000 C   0  0
   20.2123    5.0000    0.0000 O   0  0
   19.4933    6.2468    0.0000 C   0  0
   18.4707    6.9659    0.0000 C   0  0
   22.0661    8.2103    0.0000 O   0  0
   22.6532    8.7975    0.0000 C   0  0
   22.6532    9.6278    0.0000 C   0  0
   23.3723    8.3822    0.0000 O   0  0
   18.7688    5.8313    0.0000 C   0  0
   18.0441    6.2468    0.0000 C   0  0
   17.3194    5.8313    0.0000 C   0  0
   16.5947    6.2468    0.0000 C   0  0
   15.8701    5.8313    0.0000 C   0  0
   15.1454    6.2468    0.0000 C   0  0
   14.4207    5.8313    0.0000 C   0  0
   13.6961    6.2468    0.0000 C   0  0
   12.9714    5.8313    0.0000 C   0  0
   12.2467    6.2468    0.0000 C   0  0
   11.5220    5.8313    0.0000 C   0  0
   10.7974    6.2468    0.0000 C   0  0
   10.0727    5.8313    0.0000 C   0  0
    9.3480    6.2468    0.0000 C   0  0
    8.6234    5.8313    0.0000 C   0  0
    7.8987    6.2468    0.0000 C   0  0
    7.1740    5.8313    0.0000 C   0  0
    6.4493    6.2468    0.0000 C   0  0
    5.7247    5.8313    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7462    7.3799    0.0000 C   0  0
   17.0215    6.9659    0.0000 C   0  0
   16.2968    7.3799    0.0000 C   0  0
   15.5722    6.9659    0.0000 C   0  0
   14.8475    7.3799    0.0000 C   0  0
   14.1228    6.9659    0.0000 C   0  0
   13.3981    7.3799    0.0000 C   0  0
   12.6735    6.9659    0.0000 C   0  0
   11.9488    7.3799    0.0000 C   0  0
   11.2241    7.3799    0.0000 C   0  0
   10.4995    6.9659    0.0000 C   0  0
    9.7748    7.3799    0.0000 C   0  0
    9.0501    6.9659    0.0000 C   0  0
    8.3254    7.3799    0.0000 C   0  0
    7.6008    6.9659    0.0000 C   0  0
    6.8761    7.3799    0.0000 C   0  0
    6.1514    6.9659    0.0000 C   0  0
    5.4268    7.3799    0.0000 C   0  0
   21.9291   10.0430    0.0000 C   0  0
   21.2045    9.6279    0.0000 C   0  0
   20.4798   10.0430    0.0000 C   0  0
   19.7551    9.6279    0.0000 C   0  0
   19.0304   10.0430    0.0000 C   0  0
   18.3058   10.0430    0.0000 C   0  0
   17.5811    9.6279    0.0000 C   0  0
   16.8564   10.0430    0.0000 C   0  0
   16.1318   10.0430    0.0000 C   0  0
   15.4071    9.6279    0.0000 C   0  0
   14.6824   10.0430    0.0000 C   0  0
   13.9577   10.0430    0.0000 C   0  0
   13.2331    9.6279    0.0000 C   0  0
   12.5084   10.0430    0.0000 C   0  0
   11.7837   10.0430    0.0000 C   0  0
   11.0591    9.6279    0.0000 C   0  0
   10.3344   10.0430    0.0000 C   0  0
    9.6097   10.0430    0.0000 C   0  0
    8.8850    9.6279    0.0000 C   0  0
    8.1604   10.0430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012324

> <Synonyms>
LMGL03012324

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012324

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25004

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6731    7.3848    0.0000 C   0  0
   20.9524    6.9699    0.0000 C   0  0  1  0  0  0
   20.2320    7.3848    0.0000 C   0  0
   19.5114    6.9699    0.0000 O   0  0
   18.7910    7.3848    0.0000 C   0  0
   18.7910    8.2175    0.0000 O   0  0
   20.5360    6.2494    0.0000 O   0  0
   19.8155    5.8329    0.0000 C   0  0
   19.8155    5.0000    0.0000 O   0  0
   19.0951    6.2494    0.0000 C   0  0
   18.0705    6.9699    0.0000 C   0  0
   21.6731    8.2168    0.0000 O   0  0
   22.2614    8.8052    0.0000 C   0  0
   22.2614    9.6372    0.0000 C   0  0
   22.9820    8.3891    0.0000 O   0  0
   18.3691    5.8329    0.0000 C   0  0
   17.6429    6.2494    0.0000 C   0  0
   16.9168    5.8329    0.0000 C   0  0
   16.1907    6.2494    0.0000 C   0  0
   15.4645    5.8329    0.0000 C   0  0
   14.7384    6.2494    0.0000 C   0  0
   14.0122    5.8329    0.0000 C   0  0
   13.2861    6.2494    0.0000 C   0  0
   12.5599    5.8329    0.0000 C   0  0
   11.8338    6.2494    0.0000 C   0  0
   11.1077    5.8329    0.0000 C   0  0
   10.3815    6.2494    0.0000 C   0  0
    9.6554    5.8329    0.0000 C   0  0
    8.9292    6.2494    0.0000 C   0  0
    8.2031    5.8329    0.0000 C   0  0
    7.4770    6.2494    0.0000 C   0  0
    6.7508    5.8329    0.0000 C   0  0
    6.0247    6.2494    0.0000 C   0  0
    5.2985    5.8329    0.0000 C   0  0
   17.3444    7.3848    0.0000 C   0  0
   16.6183    6.9699    0.0000 C   0  0
   15.8921    7.3848    0.0000 C   0  0
   15.1660    6.9699    0.0000 C   0  0
   14.4399    7.3848    0.0000 C   0  0
   13.7137    6.9699    0.0000 C   0  0
   12.9876    7.3848    0.0000 C   0  0
   12.2614    6.9699    0.0000 C   0  0
   11.5353    7.3848    0.0000 C   0  0
   10.8091    7.3848    0.0000 C   0  0
   10.0830    6.9699    0.0000 C   0  0
    9.3569    7.3848    0.0000 C   0  0
    8.6307    7.3848    0.0000 C   0  0
    7.9046    6.9699    0.0000 C   0  0
    7.1784    7.3848    0.0000 C   0  0
    6.4523    6.9699    0.0000 C   0  0
    5.7261    7.3848    0.0000 C   0  0
    5.0000    6.9699    0.0000 C   0  0
   21.5359   10.0532    0.0000 C   0  0
   20.8097    9.6373    0.0000 C   0  0
   20.0836   10.0532    0.0000 C   0  0
   19.3574    9.6373    0.0000 C   0  0
   18.6313   10.0532    0.0000 C   0  0
   17.9052   10.0532    0.0000 C   0  0
   17.1790    9.6373    0.0000 C   0  0
   16.4529   10.0532    0.0000 C   0  0
   15.7267   10.0532    0.0000 C   0  0
   15.0006    9.6373    0.0000 C   0  0
   14.2745   10.0532    0.0000 C   0  0
   13.5483   10.0532    0.0000 C   0  0
   12.8222    9.6373    0.0000 C   0  0
   12.0960   10.0532    0.0000 C   0  0
   11.3699   10.0532    0.0000 C   0  0
   10.6437    9.6373    0.0000 C   0  0
    9.9176   10.0532    0.0000 C   0  0
    9.1915   10.0532    0.0000 C   0  0
    8.4653    9.6373    0.0000 C   0  0
    7.7392   10.0532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012325

> <Synonyms>
LMGL03012325

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012325

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25005

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8681    7.4127    0.0000 C   0  0
   21.1389    6.9929    0.0000 C   0  0  1  0  0  0
   20.4101    7.4127    0.0000 C   0  0
   19.6810    6.9929    0.0000 O   0  0
   18.9522    7.4127    0.0000 C   0  0
   18.9522    8.2551    0.0000 O   0  0
   20.7177    6.2640    0.0000 O   0  0
   19.9887    5.8427    0.0000 C   0  0
   19.9887    5.0000    0.0000 O   0  0
   19.2599    6.2640    0.0000 C   0  0
   18.2233    6.9929    0.0000 C   0  0
   21.8681    8.2544    0.0000 O   0  0
   22.4632    8.8497    0.0000 C   0  0
   22.4632    9.6914    0.0000 C   0  0
   23.1922    8.4287    0.0000 O   0  0
   18.5254    5.8427    0.0000 C   0  0
   17.7908    6.2640    0.0000 C   0  0
   17.0561    5.8427    0.0000 C   0  0
   16.3215    5.8427    0.0000 C   0  0
   15.5869    6.2640    0.0000 C   0  0
   14.8522    5.8427    0.0000 C   0  0
   14.1176    5.8427    0.0000 C   0  0
   13.3830    6.2640    0.0000 C   0  0
   12.6483    5.8427    0.0000 C   0  0
   11.9137    5.8427    0.0000 C   0  0
   11.1791    6.2640    0.0000 C   0  0
   10.4444    5.8427    0.0000 C   0  0
    9.7098    5.8427    0.0000 C   0  0
    8.9752    6.2640    0.0000 C   0  0
    8.2405    5.8427    0.0000 C   0  0
    7.5059    5.8427    0.0000 C   0  0
    6.7713    6.2640    0.0000 C   0  0
    6.0366    5.8427    0.0000 C   0  0
   17.4887    7.4127    0.0000 C   0  0
   16.7541    6.9929    0.0000 C   0  0
   16.0195    7.4127    0.0000 C   0  0
   15.2848    6.9929    0.0000 C   0  0
   14.5502    7.4127    0.0000 C   0  0
   13.8156    6.9929    0.0000 C   0  0
   13.0810    6.9929    0.0000 C   0  0
   12.3463    7.4127    0.0000 C   0  0
   11.6117    6.9929    0.0000 C   0  0
   10.8771    6.9929    0.0000 C   0  0
   10.1424    7.4127    0.0000 C   0  0
    9.4078    6.9929    0.0000 C   0  0
    8.6732    6.9929    0.0000 C   0  0
    7.9385    7.4127    0.0000 C   0  0
    7.2039    6.9929    0.0000 C   0  0
    6.4693    7.4127    0.0000 C   0  0
    5.7346    6.9929    0.0000 C   0  0
    5.0000    7.4127    0.0000 C   0  0
   21.7292   10.1123    0.0000 C   0  0
   20.9946    9.6915    0.0000 C   0  0
   20.2599   10.1123    0.0000 C   0  0
   19.5253    9.6915    0.0000 C   0  0
   18.7907   10.1123    0.0000 C   0  0
   18.0560   10.1123    0.0000 C   0  0
   17.3214    9.6915    0.0000 C   0  0
   16.5868   10.1123    0.0000 C   0  0
   15.8521   10.1123    0.0000 C   0  0
   15.1175    9.6915    0.0000 C   0  0
   14.3829   10.1123    0.0000 C   0  0
   13.6483   10.1123    0.0000 C   0  0
   12.9136    9.6915    0.0000 C   0  0
   12.1790   10.1123    0.0000 C   0  0
   11.4444   10.1123    0.0000 C   0  0
   10.7097    9.6915    0.0000 C   0  0
    9.9751   10.1123    0.0000 C   0  0
    9.2405   10.1123    0.0000 C   0  0
    8.5058    9.6915    0.0000 C   0  0
    7.7712   10.1123    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012326

> <Synonyms>
LMGL03012326

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012326

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25006

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8678    7.4126    0.0000 C   0  0
   21.1387    6.9929    0.0000 C   0  0  1  0  0  0
   20.4099    7.4126    0.0000 C   0  0
   19.6808    6.9929    0.0000 O   0  0
   18.9520    7.4126    0.0000 C   0  0
   18.9520    8.2551    0.0000 O   0  0
   20.7175    6.2640    0.0000 O   0  0
   19.9885    5.8427    0.0000 C   0  0
   19.9885    5.0000    0.0000 O   0  0
   19.2597    6.2640    0.0000 C   0  0
   18.2231    6.9929    0.0000 C   0  0
   21.8678    8.2544    0.0000 O   0  0
   22.4630    8.8496    0.0000 C   0  0
   22.4630    9.6914    0.0000 C   0  0
   23.1920    8.4286    0.0000 O   0  0
   18.5252    5.8427    0.0000 C   0  0
   17.7906    6.2640    0.0000 C   0  0
   17.0560    5.8427    0.0000 C   0  0
   16.3213    5.8427    0.0000 C   0  0
   15.5867    6.2640    0.0000 C   0  0
   14.8521    5.8427    0.0000 C   0  0
   14.1175    5.8427    0.0000 C   0  0
   13.3829    6.2640    0.0000 C   0  0
   12.6482    5.8427    0.0000 C   0  0
   11.9136    5.8427    0.0000 C   0  0
   11.1790    6.2640    0.0000 C   0  0
   10.4444    5.8427    0.0000 C   0  0
    9.7097    5.8427    0.0000 C   0  0
    8.9751    6.2640    0.0000 C   0  0
    8.2405    5.8427    0.0000 C   0  0
    7.5059    6.2640    0.0000 C   0  0
    6.7713    5.8427    0.0000 C   0  0
    6.0366    6.2640    0.0000 C   0  0
   17.4886    7.4126    0.0000 C   0  0
   16.7540    6.9929    0.0000 C   0  0
   16.0193    7.4126    0.0000 C   0  0
   15.2847    7.4126    0.0000 C   0  0
   14.5501    6.9929    0.0000 C   0  0
   13.8155    7.4126    0.0000 C   0  0
   13.0808    7.4126    0.0000 C   0  0
   12.3462    6.9929    0.0000 C   0  0
   11.6116    7.4126    0.0000 C   0  0
   10.8770    7.4126    0.0000 C   0  0
   10.1424    6.9929    0.0000 C   0  0
    9.4077    7.4126    0.0000 C   0  0
    8.6731    7.4126    0.0000 C   0  0
    7.9385    6.9929    0.0000 C   0  0
    7.2039    7.4126    0.0000 C   0  0
    6.4692    6.9929    0.0000 C   0  0
    5.7346    7.4126    0.0000 C   0  0
    5.0000    6.9929    0.0000 C   0  0
   21.7290   10.1123    0.0000 C   0  0
   20.9944    9.6915    0.0000 C   0  0
   20.2597   10.1123    0.0000 C   0  0
   19.5251    9.6915    0.0000 C   0  0
   18.7905   10.1123    0.0000 C   0  0
   18.0559   10.1123    0.0000 C   0  0
   17.3213    9.6915    0.0000 C   0  0
   16.5866   10.1123    0.0000 C   0  0
   15.8520   10.1123    0.0000 C   0  0
   15.1174    9.6915    0.0000 C   0  0
   14.3828   10.1123    0.0000 C   0  0
   13.6481   10.1123    0.0000 C   0  0
   12.9135    9.6915    0.0000 C   0  0
   12.1789   10.1123    0.0000 C   0  0
   11.4443   10.1123    0.0000 C   0  0
   10.7096    9.6915    0.0000 C   0  0
    9.9750   10.1123    0.0000 C   0  0
    9.2404   10.1123    0.0000 C   0  0
    8.5058    9.6915    0.0000 C   0  0
    7.7712   10.1123    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012327

> <Synonyms>
LMGL03012327

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012327

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25007

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   22.3404    7.4182    0.0000 C   0  0
   21.6096    6.9975    0.0000 C   0  0  1  0  0  0
   20.8791    7.4182    0.0000 C   0  0
   20.1483    6.9975    0.0000 O   0  0
   19.4178    7.4182    0.0000 C   0  0
   19.4178    8.2626    0.0000 O   0  0
   21.1874    6.2669    0.0000 O   0  0
   20.4568    5.8446    0.0000 C   0  0
   20.4568    5.0000    0.0000 O   0  0
   19.7263    6.2669    0.0000 C   0  0
   18.6872    6.9975    0.0000 C   0  0
   22.3404    8.2619    0.0000 O   0  0
   22.9369    8.8585    0.0000 C   0  0
   22.9369    9.7022    0.0000 C   0  0
   23.6676    8.4366    0.0000 O   0  0
   18.9901    5.8446    0.0000 C   0  0
   18.2537    6.2669    0.0000 C   0  0
   17.5174    6.2669    0.0000 C   0  0
   16.7811    5.8446    0.0000 C   0  0
   16.0448    6.2669    0.0000 C   0  0
   15.3085    6.2669    0.0000 C   0  0
   14.5721    5.8446    0.0000 C   0  0
   13.8358    6.2669    0.0000 C   0  0
   13.0995    6.2669    0.0000 C   0  0
   12.3632    5.8446    0.0000 C   0  0
   11.6269    6.2669    0.0000 C   0  0
   10.8906    6.2669    0.0000 C   0  0
   10.1542    5.8446    0.0000 C   0  0
    9.4179    6.2669    0.0000 C   0  0
    8.6816    6.2669    0.0000 C   0  0
    7.9453    5.8446    0.0000 C   0  0
    7.2090    6.2669    0.0000 C   0  0
    6.4726    6.2669    0.0000 C   0  0
    5.7363    5.8446    0.0000 C   0  0
    5.0000    6.2669    0.0000 C   0  0
   17.9510    7.4182    0.0000 C   0  0
   17.2147    6.9975    0.0000 C   0  0
   16.4784    7.4182    0.0000 C   0  0
   15.7421    6.9975    0.0000 C   0  0
   15.0058    7.4182    0.0000 C   0  0
   14.2694    6.9975    0.0000 C   0  0
   13.5331    7.4182    0.0000 C   0  0
   12.7968    7.4182    0.0000 C   0  0
   12.0605    6.9975    0.0000 C   0  0
   11.3242    7.4182    0.0000 C   0  0
   10.5878    7.4182    0.0000 C   0  0
    9.8515    6.9975    0.0000 C   0  0
    9.1152    7.4182    0.0000 C   0  0
    8.3789    6.9975    0.0000 C   0  0
    7.6426    7.4182    0.0000 C   0  0
   22.2012   10.1241    0.0000 C   0  0
   21.4649    9.7023    0.0000 C   0  0
   20.7286    9.7023    0.0000 C   0  0
   19.9923   10.1241    0.0000 C   0  0
   19.2560    9.7023    0.0000 C   0  0
   18.5196    9.7023    0.0000 C   0  0
   17.7833   10.1241    0.0000 C   0  0
   17.0470    9.7023    0.0000 C   0  0
   16.3107    9.7023    0.0000 C   0  0
   15.5744   10.1241    0.0000 C   0  0
   14.8380    9.7023    0.0000 C   0  0
   14.1017    9.7023    0.0000 C   0  0
   13.3654   10.1241    0.0000 C   0  0
   12.6291    9.7023    0.0000 C   0  0
   11.8928    9.7023    0.0000 C   0  0
   11.1564   10.1241    0.0000 C   0  0
   10.4201    9.7023    0.0000 C   0  0
    9.6838    9.7023    0.0000 C   0  0
    8.9475   10.1241    0.0000 C   0  0
    8.2112    9.7023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 14 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012328

> <Synonyms>
LMGL03012328

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012328

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25008

> <Molecular_Formula>
C64H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.72069

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2348    7.4035    0.0000 C   0  0
   21.5084    6.9853    0.0000 C   0  0  1  0  0  0
   20.7824    7.4035    0.0000 C   0  0
   20.0561    6.9853    0.0000 O   0  0
   19.3300    7.4035    0.0000 C   0  0
   19.3300    8.2427    0.0000 O   0  0
   21.0888    6.2592    0.0000 O   0  0
   20.3626    5.8395    0.0000 C   0  0
   20.3626    5.0000    0.0000 O   0  0
   19.6366    6.2592    0.0000 C   0  0
   18.6039    6.9853    0.0000 C   0  0
   22.2348    8.2420    0.0000 O   0  0
   22.8277    8.8350    0.0000 C   0  0
   22.8277    9.6736    0.0000 C   0  0
   23.5539    8.4156    0.0000 O   0  0
   18.9048    5.8395    0.0000 C   0  0
   18.1730    6.2592    0.0000 C   0  0
   17.4412    5.8395    0.0000 C   0  0
   16.7093    6.2592    0.0000 C   0  0
   15.9775    5.8395    0.0000 C   0  0
   15.2457    5.8395    0.0000 C   0  0
   14.5138    6.2592    0.0000 C   0  0
   13.7820    5.8395    0.0000 C   0  0
   13.0502    5.8395    0.0000 C   0  0
   12.3183    6.2592    0.0000 C   0  0
   11.5865    5.8395    0.0000 C   0  0
   10.8547    5.8395    0.0000 C   0  0
   10.1228    6.2592    0.0000 C   0  0
    9.3910    5.8395    0.0000 C   0  0
    8.6592    5.8395    0.0000 C   0  0
    7.9273    6.2592    0.0000 C   0  0
    7.1955    5.8395    0.0000 C   0  0
    6.4637    5.8395    0.0000 C   0  0
    5.7318    6.2592    0.0000 C   0  0
    5.0000    5.8395    0.0000 C   0  0
   17.8721    7.4035    0.0000 C   0  0
   17.1403    6.9853    0.0000 C   0  0
   16.4085    7.4035    0.0000 C   0  0
   15.6766    6.9853    0.0000 C   0  0
   14.9448    7.4035    0.0000 C   0  0
   14.2130    6.9853    0.0000 C   0  0
   13.4811    7.4035    0.0000 C   0  0
   12.7493    6.9853    0.0000 C   0  0
   12.0175    7.4035    0.0000 C   0  0
   11.2856    6.9853    0.0000 C   0  0
   10.5538    7.4035    0.0000 C   0  0
    9.8220    6.9853    0.0000 C   0  0
    9.0901    7.4035    0.0000 C   0  0
    8.3583    6.9853    0.0000 C   0  0
    7.6265    7.4035    0.0000 C   0  0
    6.8946    6.9853    0.0000 C   0  0
   22.0965   10.0929    0.0000 C   0  0
   21.3646    9.6737    0.0000 C   0  0
   20.6328    9.6737    0.0000 C   0  0
   19.9010   10.0929    0.0000 C   0  0
   19.1691    9.6737    0.0000 C   0  0
   18.4373    9.6737    0.0000 C   0  0
   17.7055   10.0929    0.0000 C   0  0
   16.9736    9.6737    0.0000 C   0  0
   16.2418    9.6737    0.0000 C   0  0
   15.5099   10.0929    0.0000 C   0  0
   14.7781    9.6737    0.0000 C   0  0
   14.0463    9.6737    0.0000 C   0  0
   13.3144   10.0929    0.0000 C   0  0
   12.5826    9.6737    0.0000 C   0  0
   11.8508    9.6737    0.0000 C   0  0
   11.1189   10.0929    0.0000 C   0  0
   10.3871    9.6737    0.0000 C   0  0
    9.6553    9.6737    0.0000 C   0  0
    8.9234   10.0929    0.0000 C   0  0
    8.1916    9.6737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012329

> <Synonyms>
LMGL03012329

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012329

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25009

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2346    7.4034    0.0000 C   0  0
   21.5082    6.9853    0.0000 C   0  0  1  0  0  0
   20.7822    7.4034    0.0000 C   0  0
   20.0559    6.9853    0.0000 O   0  0
   19.3298    7.4034    0.0000 C   0  0
   19.3298    8.2427    0.0000 O   0  0
   21.0886    6.2591    0.0000 O   0  0
   20.3624    5.8395    0.0000 C   0  0
   20.3624    5.0000    0.0000 O   0  0
   19.6364    6.2591    0.0000 C   0  0
   18.6037    6.9853    0.0000 C   0  0
   22.2346    8.2420    0.0000 O   0  0
   22.8274    8.8350    0.0000 C   0  0
   22.8274    9.6735    0.0000 C   0  0
   23.5537    8.4156    0.0000 O   0  0
   18.9047    5.8395    0.0000 C   0  0
   18.1728    6.2591    0.0000 C   0  0
   17.4410    5.8395    0.0000 C   0  0
   16.7092    6.2591    0.0000 C   0  0
   15.9774    5.8395    0.0000 C   0  0
   15.2455    5.8395    0.0000 C   0  0
   14.5137    6.2591    0.0000 C   0  0
   13.7819    5.8395    0.0000 C   0  0
   13.0501    5.8395    0.0000 C   0  0
   12.3182    6.2591    0.0000 C   0  0
   11.5864    5.8395    0.0000 C   0  0
   10.8546    5.8395    0.0000 C   0  0
   10.1228    6.2591    0.0000 C   0  0
    9.3909    5.8395    0.0000 C   0  0
    8.6591    5.8395    0.0000 C   0  0
    7.9273    6.2591    0.0000 C   0  0
    7.1955    5.8395    0.0000 C   0  0
    6.4636    6.2591    0.0000 C   0  0
    5.7318    5.8395    0.0000 C   0  0
    5.0000    6.2591    0.0000 C   0  0
   17.8720    7.4034    0.0000 C   0  0
   17.1402    6.9853    0.0000 C   0  0
   16.4083    7.4034    0.0000 C   0  0
   15.6765    6.9853    0.0000 C   0  0
   14.9447    7.4034    0.0000 C   0  0
   14.2129    6.9853    0.0000 C   0  0
   13.4810    7.4034    0.0000 C   0  0
   12.7492    7.4034    0.0000 C   0  0
   12.0174    6.9853    0.0000 C   0  0
   11.2856    7.4034    0.0000 C   0  0
   10.5537    6.9853    0.0000 C   0  0
    9.8219    7.4034    0.0000 C   0  0
    9.0901    6.9853    0.0000 C   0  0
    8.3583    7.4034    0.0000 C   0  0
    7.6264    6.9853    0.0000 C   0  0
    6.8946    7.4034    0.0000 C   0  0
   22.0962   10.0928    0.0000 C   0  0
   21.3644    9.6736    0.0000 C   0  0
   20.6326    9.6736    0.0000 C   0  0
   19.9008   10.0928    0.0000 C   0  0
   19.1689    9.6736    0.0000 C   0  0
   18.4371    9.6736    0.0000 C   0  0
   17.7053   10.0928    0.0000 C   0  0
   16.9735    9.6736    0.0000 C   0  0
   16.2416    9.6736    0.0000 C   0  0
   15.5098   10.0928    0.0000 C   0  0
   14.7780    9.6736    0.0000 C   0  0
   14.0462    9.6736    0.0000 C   0  0
   13.3143   10.0928    0.0000 C   0  0
   12.5825    9.6736    0.0000 C   0  0
   11.8507    9.6736    0.0000 C   0  0
   11.1189   10.0928    0.0000 C   0  0
   10.3870    9.6736    0.0000 C   0  0
    9.6552    9.6736    0.0000 C   0  0
    8.9234   10.0928    0.0000 C   0  0
    8.1916    9.6736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012330

> <Synonyms>
LMGL03012330

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012330

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25010

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2015    7.3988    0.0000 C   0  0
   21.4766    6.9815    0.0000 C   0  0  1  0  0  0
   20.7519    7.3988    0.0000 C   0  0
   20.0270    6.9815    0.0000 O   0  0
   19.3024    7.3988    0.0000 C   0  0
   19.3024    8.2365    0.0000 O   0  0
   21.0577    6.2567    0.0000 O   0  0
   20.3330    5.8379    0.0000 C   0  0
   20.3330    5.0000    0.0000 O   0  0
   19.6083    6.2567    0.0000 C   0  0
   18.5776    6.9815    0.0000 C   0  0
   22.2015    8.2358    0.0000 O   0  0
   22.7933    8.8276    0.0000 C   0  0
   22.7933    9.6645    0.0000 C   0  0
   23.5181    8.4090    0.0000 O   0  0
   18.8780    5.8379    0.0000 C   0  0
   18.1476    6.2567    0.0000 C   0  0
   17.4172    5.8379    0.0000 C   0  0
   16.6867    6.2567    0.0000 C   0  0
   15.9563    5.8379    0.0000 C   0  0
   15.2259    6.2567    0.0000 C   0  0
   14.4955    5.8379    0.0000 C   0  0
   13.7651    6.2567    0.0000 C   0  0
   13.0346    5.8379    0.0000 C   0  0
   12.3042    6.2567    0.0000 C   0  0
   11.5738    5.8379    0.0000 C   0  0
   10.8434    5.8379    0.0000 C   0  0
   10.1129    6.2567    0.0000 C   0  0
    9.3825    5.8379    0.0000 C   0  0
    8.6521    5.8379    0.0000 C   0  0
    7.9217    6.2567    0.0000 C   0  0
    7.1913    5.8379    0.0000 C   0  0
    6.4608    6.2567    0.0000 C   0  0
    5.7304    5.8379    0.0000 C   0  0
    5.0000    6.2567    0.0000 C   0  0
   17.8473    7.3988    0.0000 C   0  0
   17.1169    6.9815    0.0000 C   0  0
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   15.6560    6.9815    0.0000 C   0  0
   14.9256    7.3988    0.0000 C   0  0
   14.1952    6.9815    0.0000 C   0  0
   13.4648    7.3988    0.0000 C   0  0
   12.7343    7.3988    0.0000 C   0  0
   12.0039    6.9815    0.0000 C   0  0
   11.2735    7.3988    0.0000 C   0  0
   10.5431    7.3988    0.0000 C   0  0
    9.8127    6.9815    0.0000 C   0  0
    9.0822    7.3988    0.0000 C   0  0
    8.3518    6.9815    0.0000 C   0  0
    7.6214    7.3988    0.0000 C   0  0
    6.8910    6.9815    0.0000 C   0  0
   22.0634   10.0830    0.0000 C   0  0
   21.3330    9.6646    0.0000 C   0  0
   20.6026    9.6646    0.0000 C   0  0
   19.8722   10.0830    0.0000 C   0  0
   19.1418    9.6646    0.0000 C   0  0
   18.4113    9.6646    0.0000 C   0  0
   17.6809   10.0830    0.0000 C   0  0
   16.9505    9.6646    0.0000 C   0  0
   16.2201    9.6646    0.0000 C   0  0
   15.4897   10.0830    0.0000 C   0  0
   14.7592    9.6646    0.0000 C   0  0
   14.0288    9.6646    0.0000 C   0  0
   13.2984   10.0830    0.0000 C   0  0
   12.5680    9.6646    0.0000 C   0  0
   11.8376    9.6646    0.0000 C   0  0
   11.1071   10.0830    0.0000 C   0  0
   10.3767    9.6646    0.0000 C   0  0
    9.6463    9.6646    0.0000 C   0  0
    8.9159   10.0830    0.0000 C   0  0
    8.1854    9.6646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
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 49 50  1  0
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 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012331

> <Synonyms>
LMGL03012331

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012331

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25011

> <Molecular_Formula>
C65H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.79894

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2671    7.4080    0.0000 C   0  0
   21.5394    6.9890    0.0000 C   0  0  1  0  0  0
   20.8120    7.4080    0.0000 C   0  0
   20.0843    6.9890    0.0000 O   0  0
   19.3569    7.4080    0.0000 C   0  0
   19.3569    8.2488    0.0000 O   0  0
   21.1189    6.2615    0.0000 O   0  0
   20.3914    5.8410    0.0000 C   0  0
   20.3914    5.0000    0.0000 O   0  0
   19.6640    6.2615    0.0000 C   0  0
   18.6294    6.9890    0.0000 C   0  0
   22.2671    8.2481    0.0000 O   0  0
   22.8611    8.8422    0.0000 C   0  0
   22.8611    9.6823    0.0000 C   0  0
   23.5887    8.4220    0.0000 O   0  0
   18.9309    5.8410    0.0000 C   0  0
   18.1977    6.2615    0.0000 C   0  0
   17.4645    5.8410    0.0000 C   0  0
   16.7313    6.2615    0.0000 C   0  0
   15.9981    5.8410    0.0000 C   0  0
   15.2649    6.2615    0.0000 C   0  0
   14.5317    5.8410    0.0000 C   0  0
   13.7985    6.2615    0.0000 C   0  0
   13.0653    6.2615    0.0000 C   0  0
   12.3320    5.8410    0.0000 C   0  0
   11.5988    6.2615    0.0000 C   0  0
   10.8656    6.2615    0.0000 C   0  0
   10.1324    5.8410    0.0000 C   0  0
    9.3992    6.2615    0.0000 C   0  0
    8.6660    6.2615    0.0000 C   0  0
    7.9328    5.8410    0.0000 C   0  0
    7.1996    6.2615    0.0000 C   0  0
    6.4664    5.8410    0.0000 C   0  0
    5.7332    6.2615    0.0000 C   0  0
    5.0000    5.8410    0.0000 C   0  0
   17.8963    7.4080    0.0000 C   0  0
   17.1631    6.9890    0.0000 C   0  0
   16.4298    7.4080    0.0000 C   0  0
   15.6966    6.9890    0.0000 C   0  0
   14.9634    7.4080    0.0000 C   0  0
   14.2302    6.9890    0.0000 C   0  0
   13.4970    7.4080    0.0000 C   0  0
   12.7638    7.4080    0.0000 C   0  0
   12.0306    6.9890    0.0000 C   0  0
   11.2974    7.4080    0.0000 C   0  0
   10.5642    7.4080    0.0000 C   0  0
    9.8310    6.9890    0.0000 C   0  0
    9.0978    7.4080    0.0000 C   0  0
    8.3646    7.4080    0.0000 C   0  0
    7.6314    6.9890    0.0000 C   0  0
    6.8982    7.4080    0.0000 C   0  0
   22.1285   10.1024    0.0000 C   0  0
   21.3953    9.6824    0.0000 C   0  0
   20.6621    9.6824    0.0000 C   0  0
   19.9289   10.1024    0.0000 C   0  0
   19.1957    9.6824    0.0000 C   0  0
   18.4625    9.6824    0.0000 C   0  0
   17.7293   10.1024    0.0000 C   0  0
   16.9960    9.6824    0.0000 C   0  0
   16.2628    9.6824    0.0000 C   0  0
   15.5296   10.1024    0.0000 C   0  0
   14.7964    9.6824    0.0000 C   0  0
   14.0632    9.6824    0.0000 C   0  0
   13.3300   10.1024    0.0000 C   0  0
   12.5968    9.6824    0.0000 C   0  0
   11.8636    9.6824    0.0000 C   0  0
   11.1304   10.1024    0.0000 C   0  0
   10.3972    9.6824    0.0000 C   0  0
    9.6640    9.6824    0.0000 C   0  0
    8.9308   10.1024    0.0000 C   0  0
    8.1976    9.6824    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012332

> <Synonyms>
LMGL03012332

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012332

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25012

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1009    7.3848    0.0000 C   0  0
   21.3802    6.9699    0.0000 C   0  0  1  0  0  0
   20.6598    7.3848    0.0000 C   0  0
   19.9391    6.9699    0.0000 O   0  0
   19.2187    7.3848    0.0000 C   0  0
   19.2187    8.2175    0.0000 O   0  0
   20.9638    6.2494    0.0000 O   0  0
   20.2433    5.8330    0.0000 C   0  0
   20.2433    5.0000    0.0000 O   0  0
   19.5229    6.2494    0.0000 C   0  0
   18.4982    6.9699    0.0000 C   0  0
   22.1009    8.2168    0.0000 O   0  0
   22.6892    8.8052    0.0000 C   0  0
   22.6892    9.6373    0.0000 C   0  0
   23.4098    8.3891    0.0000 O   0  0
   18.7968    5.8330    0.0000 C   0  0
   18.0707    6.2494    0.0000 C   0  0
   17.3445    5.8330    0.0000 C   0  0
   16.6184    6.2494    0.0000 C   0  0
   15.8922    5.8330    0.0000 C   0  0
   15.1661    6.2494    0.0000 C   0  0
   14.4399    5.8330    0.0000 C   0  0
   13.7138    6.2494    0.0000 C   0  0
   12.9876    5.8330    0.0000 C   0  0
   12.2615    6.2494    0.0000 C   0  0
   11.5353    5.8330    0.0000 C   0  0
   10.8092    5.8330    0.0000 C   0  0
   10.0830    6.2494    0.0000 C   0  0
    9.3569    5.8330    0.0000 C   0  0
    8.6307    6.2494    0.0000 C   0  0
    7.9046    5.8330    0.0000 C   0  0
    7.1784    6.2494    0.0000 C   0  0
    6.4523    5.8330    0.0000 C   0  0
    5.7261    6.2494    0.0000 C   0  0
    5.0000    5.8330    0.0000 C   0  0
   17.7721    7.3848    0.0000 C   0  0
   17.0460    6.9699    0.0000 C   0  0
   16.3198    7.3848    0.0000 C   0  0
   15.5937    6.9699    0.0000 C   0  0
   14.8676    7.3848    0.0000 C   0  0
   14.1414    6.9699    0.0000 C   0  0
   13.4153    7.3848    0.0000 C   0  0
   12.6891    6.9699    0.0000 C   0  0
   11.9630    7.3848    0.0000 C   0  0
   11.2368    6.9699    0.0000 C   0  0
   10.5107    7.3848    0.0000 C   0  0
    9.7845    6.9699    0.0000 C   0  0
    9.0584    7.3848    0.0000 C   0  0
    8.3322    6.9699    0.0000 C   0  0
    7.6061    7.3848    0.0000 C   0  0
    6.8799    6.9699    0.0000 C   0  0
    6.1538    7.3848    0.0000 C   0  0
   21.9636   10.0533    0.0000 C   0  0
   21.2375    9.6374    0.0000 C   0  0
   20.5113    9.6374    0.0000 C   0  0
   19.7852   10.0533    0.0000 C   0  0
   19.0590    9.6374    0.0000 C   0  0
   18.3329    9.6374    0.0000 C   0  0
   17.6067   10.0533    0.0000 C   0  0
   16.8806    9.6374    0.0000 C   0  0
   16.1544    9.6374    0.0000 C   0  0
   15.4283   10.0533    0.0000 C   0  0
   14.7022    9.6374    0.0000 C   0  0
   13.9760    9.6374    0.0000 C   0  0
   13.2499   10.0533    0.0000 C   0  0
   12.5237    9.6374    0.0000 C   0  0
   11.7976    9.6374    0.0000 C   0  0
   11.0714   10.0533    0.0000 C   0  0
   10.3453    9.6374    0.0000 C   0  0
    9.6191    9.6374    0.0000 C   0  0
    8.8930   10.0533    0.0000 C   0  0
    8.1668    9.6374    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012333

> <Synonyms>
LMGL03012333

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012333

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25013

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0663    7.3800    0.0000 C   0  0
   21.3470    6.9659    0.0000 C   0  0  1  0  0  0
   20.6281    7.3800    0.0000 C   0  0
   19.9088    6.9659    0.0000 O   0  0
   19.1899    7.3800    0.0000 C   0  0
   19.1899    8.2110    0.0000 O   0  0
   20.9314    6.2468    0.0000 O   0  0
   20.2124    5.8313    0.0000 C   0  0
   20.2124    5.0000    0.0000 O   0  0
   19.4934    6.2468    0.0000 C   0  0
   18.4708    6.9659    0.0000 C   0  0
   22.0663    8.2103    0.0000 O   0  0
   22.6533    8.7975    0.0000 C   0  0
   22.6533    9.6279    0.0000 C   0  0
   23.3725    8.3822    0.0000 O   0  0
   18.7689    5.8313    0.0000 C   0  0
   18.0442    6.2468    0.0000 C   0  0
   17.3195    5.8313    0.0000 C   0  0
   16.5948    6.2468    0.0000 C   0  0
   15.8702    5.8313    0.0000 C   0  0
   15.1455    6.2468    0.0000 C   0  0
   14.4208    5.8313    0.0000 C   0  0
   13.6961    6.2468    0.0000 C   0  0
   12.9715    5.8313    0.0000 C   0  0
   12.2468    6.2468    0.0000 C   0  0
   11.5221    5.8313    0.0000 C   0  0
   10.7974    6.2468    0.0000 C   0  0
   10.0727    5.8313    0.0000 C   0  0
    9.3481    6.2468    0.0000 C   0  0
    8.6234    5.8313    0.0000 C   0  0
    7.8987    6.2468    0.0000 C   0  0
    7.1740    5.8313    0.0000 C   0  0
    6.4494    6.2468    0.0000 C   0  0
    5.7247    5.8313    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7463    7.3800    0.0000 C   0  0
   17.0216    6.9659    0.0000 C   0  0
   16.2969    7.3800    0.0000 C   0  0
   15.5722    6.9659    0.0000 C   0  0
   14.8476    7.3800    0.0000 C   0  0
   14.1229    6.9659    0.0000 C   0  0
   13.3982    7.3800    0.0000 C   0  0
   12.6735    6.9659    0.0000 C   0  0
   11.9489    7.3800    0.0000 C   0  0
   11.2242    6.9659    0.0000 C   0  0
   10.4995    7.3800    0.0000 C   0  0
    9.7748    6.9659    0.0000 C   0  0
    9.0501    7.3800    0.0000 C   0  0
    8.3255    6.9659    0.0000 C   0  0
    7.6008    7.3800    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3800    0.0000 C   0  0
    5.4268    6.9659    0.0000 C   0  0
   21.9293   10.0430    0.0000 C   0  0
   21.2046    9.6280    0.0000 C   0  0
   20.4799    9.6280    0.0000 C   0  0
   19.7552   10.0430    0.0000 C   0  0
   19.0306    9.6280    0.0000 C   0  0
   18.3059    9.6280    0.0000 C   0  0
   17.5812   10.0430    0.0000 C   0  0
   16.8565    9.6280    0.0000 C   0  0
   16.1318    9.6280    0.0000 C   0  0
   15.4072   10.0430    0.0000 C   0  0
   14.6825    9.6280    0.0000 C   0  0
   13.9578    9.6280    0.0000 C   0  0
   13.2331   10.0430    0.0000 C   0  0
   12.5085    9.6280    0.0000 C   0  0
   11.7838    9.6280    0.0000 C   0  0
   11.0591   10.0430    0.0000 C   0  0
   10.3344    9.6280    0.0000 C   0  0
    9.6098    9.6280    0.0000 C   0  0
    8.8851   10.0430    0.0000 C   0  0
    8.1604    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012334

> <Synonyms>
LMGL03012334

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012334

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25014

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6733    7.3848    0.0000 C   0  0
   20.9526    6.9699    0.0000 C   0  0  1  0  0  0
   20.2322    7.3848    0.0000 C   0  0
   19.5115    6.9699    0.0000 O   0  0
   18.7911    7.3848    0.0000 C   0  0
   18.7911    8.2175    0.0000 O   0  0
   20.5361    6.2494    0.0000 O   0  0
   19.8156    5.8330    0.0000 C   0  0
   19.8156    5.0000    0.0000 O   0  0
   19.0952    6.2494    0.0000 C   0  0
   18.0706    6.9699    0.0000 C   0  0
   21.6733    8.2168    0.0000 O   0  0
   22.2616    8.8052    0.0000 C   0  0
   22.2616    9.6373    0.0000 C   0  0
   22.9822    8.3891    0.0000 O   0  0
   18.3692    5.8330    0.0000 C   0  0
   17.6431    6.2494    0.0000 C   0  0
   16.9169    5.8330    0.0000 C   0  0
   16.1908    6.2494    0.0000 C   0  0
   15.4646    5.8330    0.0000 C   0  0
   14.7385    6.2494    0.0000 C   0  0
   14.0123    5.8330    0.0000 C   0  0
   13.2862    6.2494    0.0000 C   0  0
   12.5600    5.8330    0.0000 C   0  0
   11.8339    6.2494    0.0000 C   0  0
   11.1077    5.8330    0.0000 C   0  0
   10.3816    6.2494    0.0000 C   0  0
    9.6554    5.8330    0.0000 C   0  0
    8.9293    6.2494    0.0000 C   0  0
    8.2031    5.8330    0.0000 C   0  0
    7.4770    6.2494    0.0000 C   0  0
    6.7508    5.8330    0.0000 C   0  0
    6.0247    6.2494    0.0000 C   0  0
    5.2985    5.8330    0.0000 C   0  0
   17.3445    7.3848    0.0000 C   0  0
   16.6184    6.9699    0.0000 C   0  0
   15.8922    7.3848    0.0000 C   0  0
   15.1661    6.9699    0.0000 C   0  0
   14.4399    7.3848    0.0000 C   0  0
   13.7138    6.9699    0.0000 C   0  0
   12.9876    7.3848    0.0000 C   0  0
   12.2615    6.9699    0.0000 C   0  0
   11.5353    7.3848    0.0000 C   0  0
   10.8092    7.3848    0.0000 C   0  0
   10.0830    6.9699    0.0000 C   0  0
    9.3569    7.3848    0.0000 C   0  0
    8.6307    6.9699    0.0000 C   0  0
    7.9046    7.3848    0.0000 C   0  0
    7.1784    6.9699    0.0000 C   0  0
    6.4523    7.3848    0.0000 C   0  0
    5.7261    6.9699    0.0000 C   0  0
    5.0000    7.3848    0.0000 C   0  0
   21.5360   10.0533    0.0000 C   0  0
   20.8099    9.6374    0.0000 C   0  0
   20.0837    9.6374    0.0000 C   0  0
   19.3576   10.0533    0.0000 C   0  0
   18.6314    9.6374    0.0000 C   0  0
   17.9053    9.6374    0.0000 C   0  0
   17.1791   10.0533    0.0000 C   0  0
   16.4530    9.6374    0.0000 C   0  0
   15.7268    9.6374    0.0000 C   0  0
   15.0007   10.0533    0.0000 C   0  0
   14.2745    9.6374    0.0000 C   0  0
   13.5484    9.6374    0.0000 C   0  0
   12.8222   10.0533    0.0000 C   0  0
   12.0961    9.6374    0.0000 C   0  0
   11.3699    9.6374    0.0000 C   0  0
   10.6438   10.0533    0.0000 C   0  0
    9.9176    9.6374    0.0000 C   0  0
    9.1915    9.6374    0.0000 C   0  0
    8.4653   10.0533    0.0000 C   0  0
    7.7392    9.6374    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012335

> <Synonyms>
LMGL03012335

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012335

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25015

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8682    7.4127    0.0000 C   0  0
   21.1391    6.9929    0.0000 C   0  0  1  0  0  0
   20.4103    7.4127    0.0000 C   0  0
   19.6811    6.9929    0.0000 O   0  0
   18.9523    7.4127    0.0000 C   0  0
   18.9523    8.2552    0.0000 O   0  0
   20.7178    6.2640    0.0000 O   0  0
   19.9889    5.8427    0.0000 C   0  0
   19.9889    5.0000    0.0000 O   0  0
   19.2600    6.2640    0.0000 C   0  0
   18.2234    6.9929    0.0000 C   0  0
   21.8682    8.2544    0.0000 O   0  0
   22.4634    8.8497    0.0000 C   0  0
   22.4634    9.6915    0.0000 C   0  0
   23.1924    8.4287    0.0000 O   0  0
   18.5255    5.8427    0.0000 C   0  0
   17.7909    6.2640    0.0000 C   0  0
   17.0562    5.8427    0.0000 C   0  0
   16.3216    5.8427    0.0000 C   0  0
   15.5870    6.2640    0.0000 C   0  0
   14.8523    5.8427    0.0000 C   0  0
   14.1177    5.8427    0.0000 C   0  0
   13.3830    6.2640    0.0000 C   0  0
   12.6484    5.8427    0.0000 C   0  0
   11.9138    5.8427    0.0000 C   0  0
   11.1791    6.2640    0.0000 C   0  0
   10.4445    5.8427    0.0000 C   0  0
    9.7098    5.8427    0.0000 C   0  0
    8.9752    6.2640    0.0000 C   0  0
    8.2406    5.8427    0.0000 C   0  0
    7.5059    5.8427    0.0000 C   0  0
    6.7713    6.2640    0.0000 C   0  0
    6.0367    5.8427    0.0000 C   0  0
   17.4889    7.4127    0.0000 C   0  0
   16.7542    6.9929    0.0000 C   0  0
   16.0196    7.4127    0.0000 C   0  0
   15.2849    6.9929    0.0000 C   0  0
   14.5503    7.4127    0.0000 C   0  0
   13.8157    6.9929    0.0000 C   0  0
   13.0810    7.4127    0.0000 C   0  0
   12.3464    6.9929    0.0000 C   0  0
   11.6117    7.4127    0.0000 C   0  0
   10.8771    7.4127    0.0000 C   0  0
   10.1425    6.9929    0.0000 C   0  0
    9.4078    7.4127    0.0000 C   0  0
    8.6732    7.4127    0.0000 C   0  0
    7.9386    6.9929    0.0000 C   0  0
    7.2039    7.4127    0.0000 C   0  0
    6.4693    6.9929    0.0000 C   0  0
    5.7346    7.4127    0.0000 C   0  0
    5.0000    6.9929    0.0000 C   0  0
   21.7293   10.1124    0.0000 C   0  0
   20.9947    9.6916    0.0000 C   0  0
   20.2601    9.6916    0.0000 C   0  0
   19.5254   10.1124    0.0000 C   0  0
   18.7908    9.6916    0.0000 C   0  0
   18.0562    9.6916    0.0000 C   0  0
   17.3215   10.1124    0.0000 C   0  0
   16.5869    9.6916    0.0000 C   0  0
   15.8522    9.6916    0.0000 C   0  0
   15.1176   10.1124    0.0000 C   0  0
   14.3830    9.6916    0.0000 C   0  0
   13.6483    9.6916    0.0000 C   0  0
   12.9137   10.1124    0.0000 C   0  0
   12.1790    9.6916    0.0000 C   0  0
   11.4444    9.6916    0.0000 C   0  0
   10.7098   10.1124    0.0000 C   0  0
    9.9751    9.6916    0.0000 C   0  0
    9.2405    9.6916    0.0000 C   0  0
    8.5059   10.1124    0.0000 C   0  0
    7.7712    9.6916    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012336

> <Synonyms>
LMGL03012336

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012336

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25016

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.8680    7.4126    0.0000 C   0  0
   21.1389    6.9929    0.0000 C   0  0  1  0  0  0
   20.4101    7.4126    0.0000 C   0  0
   19.6809    6.9929    0.0000 O   0  0
   18.9521    7.4126    0.0000 C   0  0
   18.9521    8.2551    0.0000 O   0  0
   20.7176    6.2640    0.0000 O   0  0
   19.9887    5.8427    0.0000 C   0  0
   19.9887    5.0000    0.0000 O   0  0
   19.2599    6.2640    0.0000 C   0  0
   18.2232    6.9929    0.0000 C   0  0
   21.8680    8.2544    0.0000 O   0  0
   22.4631    8.8497    0.0000 C   0  0
   22.4631    9.6914    0.0000 C   0  0
   23.1922    8.4287    0.0000 O   0  0
   18.5253    5.8427    0.0000 C   0  0
   17.7907    6.2640    0.0000 C   0  0
   17.0561    5.8427    0.0000 C   0  0
   16.3214    5.8427    0.0000 C   0  0
   15.5868    6.2640    0.0000 C   0  0
   14.8522    5.8427    0.0000 C   0  0
   14.1176    5.8427    0.0000 C   0  0
   13.3829    6.2640    0.0000 C   0  0
   12.6483    5.8427    0.0000 C   0  0
   11.9137    5.8427    0.0000 C   0  0
   11.1790    6.2640    0.0000 C   0  0
   10.4444    5.8427    0.0000 C   0  0
    9.7098    5.8427    0.0000 C   0  0
    8.9752    6.2640    0.0000 C   0  0
    8.2405    5.8427    0.0000 C   0  0
    7.5059    6.2640    0.0000 C   0  0
    6.7713    5.8427    0.0000 C   0  0
    6.0366    6.2640    0.0000 C   0  0
   17.4887    7.4126    0.0000 C   0  0
   16.7541    6.9929    0.0000 C   0  0
   16.0194    7.4126    0.0000 C   0  0
   15.2848    6.9929    0.0000 C   0  0
   14.5502    7.4126    0.0000 C   0  0
   13.8155    6.9929    0.0000 C   0  0
   13.0809    6.9929    0.0000 C   0  0
   12.3463    7.4126    0.0000 C   0  0
   11.6117    6.9929    0.0000 C   0  0
   10.8770    6.9929    0.0000 C   0  0
   10.1424    7.4126    0.0000 C   0  0
    9.4078    6.9929    0.0000 C   0  0
    8.6731    6.9929    0.0000 C   0  0
    7.9385    7.4126    0.0000 C   0  0
    7.2039    6.9929    0.0000 C   0  0
    6.4693    7.4126    0.0000 C   0  0
    5.7346    6.9929    0.0000 C   0  0
    5.0000    7.4126    0.0000 C   0  0
   21.7291   10.1123    0.0000 C   0  0
   20.9945    9.6915    0.0000 C   0  0
   20.2599    9.6915    0.0000 C   0  0
   19.5252   10.1123    0.0000 C   0  0
   18.7906    9.6915    0.0000 C   0  0
   18.0560    9.6915    0.0000 C   0  0
   17.3214   10.1123    0.0000 C   0  0
   16.5867    9.6915    0.0000 C   0  0
   15.8521    9.6915    0.0000 C   0  0
   15.1175   10.1123    0.0000 C   0  0
   14.3828    9.6915    0.0000 C   0  0
   13.6482    9.6915    0.0000 C   0  0
   12.9136   10.1123    0.0000 C   0  0
   12.1790    9.6915    0.0000 C   0  0
   11.4443    9.6915    0.0000 C   0  0
   10.7097   10.1123    0.0000 C   0  0
    9.9751    9.6915    0.0000 C   0  0
    9.2404    9.6915    0.0000 C   0  0
    8.5058   10.1123    0.0000 C   0  0
    7.7712    9.6915    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012337

> <Synonyms>
LMGL03012337

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012337

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25017

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.8916    7.3540    0.0000 C   0  0
   22.1802    6.9445    0.0000 C   0  0  1  0  0  0
   21.4691    7.3540    0.0000 C   0  0
   20.7577    6.9445    0.0000 O   0  0
   20.0466    7.3540    0.0000 C   0  0
   20.0466    8.1760    0.0000 O   0  0
   21.7692    6.2333    0.0000 O   0  0
   21.0580    5.8222    0.0000 C   0  0
   21.0580    5.0000    0.0000 O   0  0
   20.3469    6.2333    0.0000 C   0  0
   19.3354    6.9445    0.0000 C   0  0
   22.8916    8.1753    0.0000 O   0  0
   23.4723    8.7561    0.0000 C   0  0
   23.4723    9.5774    0.0000 C   0  0
   24.1836    8.3454    0.0000 O   0  0
   19.6302    5.8222    0.0000 C   0  0
   18.9134    6.2333    0.0000 C   0  0
   18.1967    5.8222    0.0000 C   0  0
   17.4799    6.2333    0.0000 C   0  0
   16.7631    5.8222    0.0000 C   0  0
   16.0463    6.2333    0.0000 C   0  0
   15.3296    5.8222    0.0000 C   0  0
   14.6128    6.2333    0.0000 C   0  0
   13.8960    5.8222    0.0000 C   0  0
   13.1792    6.2333    0.0000 C   0  0
   12.4624    5.8222    0.0000 C   0  0
   11.7457    6.2333    0.0000 C   0  0
   11.0289    5.8222    0.0000 C   0  0
   10.3121    6.2333    0.0000 C   0  0
    9.5953    5.8222    0.0000 C   0  0
    8.8786    6.2333    0.0000 C   0  0
    8.1618    5.8222    0.0000 C   0  0
    7.4450    6.2333    0.0000 C   0  0
    6.7282    5.8222    0.0000 C   0  0
    6.0115    6.2333    0.0000 C   0  0
   18.6188    7.3540    0.0000 C   0  0
   17.9020    6.9445    0.0000 C   0  0
   17.1852    7.3540    0.0000 C   0  0
   16.4684    6.9445    0.0000 C   0  0
   15.7517    7.3540    0.0000 C   0  0
   15.0349    6.9445    0.0000 C   0  0
   14.3181    7.3540    0.0000 C   0  0
   13.6013    6.9445    0.0000 C   0  0
   12.8845    7.3540    0.0000 C   0  0
   12.1678    6.9445    0.0000 C   0  0
   11.4510    7.3540    0.0000 C   0  0
   10.7342    6.9445    0.0000 C   0  0
   10.0174    7.3540    0.0000 C   0  0
    9.3007    6.9445    0.0000 C   0  0
    8.5839    7.3540    0.0000 C   0  0
    7.8671    6.9445    0.0000 C   0  0
    7.1503    7.3540    0.0000 C   0  0
    6.4336    6.9445    0.0000 C   0  0
    5.7168    7.3540    0.0000 C   0  0
    5.0000    6.9445    0.0000 C   0  0
   22.7562    9.9881    0.0000 C   0  0
   22.0394    9.5775    0.0000 C   0  0
   21.3226    9.9881    0.0000 C   0  0
   20.6058    9.5775    0.0000 C   0  0
   19.8890    9.9881    0.0000 C   0  0
   19.1723    9.5775    0.0000 C   0  0
   18.4555    9.9881    0.0000 C   0  0
   17.7387    9.5775    0.0000 C   0  0
   17.0219    9.9881    0.0000 C   0  0
   16.3052    9.5775    0.0000 C   0  0
   15.5884    9.9881    0.0000 C   0  0
   14.8716    9.5775    0.0000 C   0  0
   14.1548    9.9881    0.0000 C   0  0
   13.4381    9.5775    0.0000 C   0  0
   12.7213    9.9881    0.0000 C   0  0
   12.0045    9.5775    0.0000 C   0  0
   11.2877    9.9881    0.0000 C   0  0
   10.5709    9.5775    0.0000 C   0  0
    9.8542    9.9881    0.0000 C   0  0
    9.1374    9.5775    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps
KEGG_Drug

> <Source_Id>
LMGL03012338
D04350

> <Synonyms>
LMGL03012338
Glyceryl behenate (NF)

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGL03012338

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25018

> <Molecular_Formula>
C69H134O6

> <H_Count>
134

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.01804

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0970    7.3842    0.0000 C   0  0
   21.3764    6.9694    0.0000 C   0  0  1  0  0  0
   20.6562    7.3842    0.0000 C   0  0
   19.9357    6.9694    0.0000 O   0  0
   19.2154    7.3842    0.0000 C   0  0
   19.2154    8.2168    0.0000 O   0  0
   20.9601    6.2491    0.0000 O   0  0
   20.2398    5.8328    0.0000 C   0  0
   20.2398    5.0000    0.0000 O   0  0
   19.5195    6.2491    0.0000 C   0  0
   18.4951    6.9694    0.0000 C   0  0
   22.0970    8.2161    0.0000 O   0  0
   22.6851    8.8043    0.0000 C   0  0
   22.6851    9.6362    0.0000 C   0  0
   23.4056    8.3883    0.0000 O   0  0
   18.7937    5.8328    0.0000 C   0  0
   18.0677    6.2491    0.0000 C   0  0
   17.3417    5.8328    0.0000 C   0  0
   16.6157    6.2491    0.0000 C   0  0
   15.8897    5.8328    0.0000 C   0  0
   15.1637    6.2491    0.0000 C   0  0
   14.4378    5.8328    0.0000 C   0  0
   13.7118    6.2491    0.0000 C   0  0
   12.9858    5.8328    0.0000 C   0  0
   12.2598    6.2491    0.0000 C   0  0
   11.5338    5.8328    0.0000 C   0  0
   10.8079    5.8328    0.0000 C   0  0
   10.0819    6.2491    0.0000 C   0  0
    9.3559    5.8328    0.0000 C   0  0
    8.6299    6.2491    0.0000 C   0  0
    7.9039    5.8328    0.0000 C   0  0
    7.1779    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7692    7.3842    0.0000 C   0  0
   17.0432    6.9694    0.0000 C   0  0
   16.3172    7.3842    0.0000 C   0  0
   15.5913    7.3842    0.0000 C   0  0
   14.8653    6.9694    0.0000 C   0  0
   14.1393    7.3842    0.0000 C   0  0
   13.4133    7.3842    0.0000 C   0  0
   12.6873    6.9694    0.0000 C   0  0
   11.9614    7.3842    0.0000 C   0  0
   11.2354    7.3842    0.0000 C   0  0
   10.5094    6.9694    0.0000 C   0  0
    9.7834    7.3842    0.0000 C   0  0
    9.0574    7.3842    0.0000 C   0  0
    8.3314    6.9694    0.0000 C   0  0
    7.6055    7.3842    0.0000 C   0  0
    6.8795    7.3842    0.0000 C   0  0
    6.1535    6.9694    0.0000 C   0  0
    5.4275    7.3842    0.0000 C   0  0
   21.9597   10.0521    0.0000 C   0  0
   21.2338    9.6363    0.0000 C   0  0
   20.5078   10.0521    0.0000 C   0  0
   19.7818    9.6363    0.0000 C   0  0
   19.0558   10.0521    0.0000 C   0  0
   18.3298    9.6363    0.0000 C   0  0
   17.6039   10.0521    0.0000 C   0  0
   16.8779    9.6363    0.0000 C   0  0
   16.1519   10.0521    0.0000 C   0  0
   15.4259    9.6363    0.0000 C   0  0
   14.6999   10.0521    0.0000 C   0  0
   13.9739   10.0521    0.0000 C   0  0
   13.2480    9.6363    0.0000 C   0  0
   12.5220   10.0521    0.0000 C   0  0
   11.7960    9.6363    0.0000 C   0  0
   11.0700   10.0521    0.0000 C   0  0
   10.3440    9.6363    0.0000 C   0  0
    9.6181   10.0521    0.0000 C   0  0
    8.8921    9.6363    0.0000 C   0  0
    8.1661   10.0521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012339

> <Synonyms>
LMGL03012339

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012339

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25019

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2058    7.3583    0.0000 C   0  0
   21.4931    6.9480    0.0000 C   0  0  1  0  0  0
   20.7807    7.3583    0.0000 C   0  0
   20.0681    6.9480    0.0000 O   0  0
   19.3557    7.3583    0.0000 C   0  0
   19.3557    8.1817    0.0000 O   0  0
   21.0813    6.2355    0.0000 O   0  0
   20.3689    5.8237    0.0000 C   0  0
   20.3689    5.0000    0.0000 O   0  0
   19.6565    6.2355    0.0000 C   0  0
   18.6432    6.9480    0.0000 C   0  0
   22.2058    8.1810    0.0000 O   0  0
   22.7875    8.7629    0.0000 C   0  0
   22.7875    9.5857    0.0000 C   0  0
   23.5001    8.3514    0.0000 O   0  0
   18.9385    5.8237    0.0000 C   0  0
   18.2204    6.2355    0.0000 C   0  0
   17.5024    5.8237    0.0000 C   0  0
   16.7843    6.2355    0.0000 C   0  0
   16.0662    5.8237    0.0000 C   0  0
   15.3482    6.2355    0.0000 C   0  0
   14.6301    5.8237    0.0000 C   0  0
   13.9120    6.2355    0.0000 C   0  0
   13.1940    5.8237    0.0000 C   0  0
   12.4759    6.2355    0.0000 C   0  0
   11.7578    5.8237    0.0000 C   0  0
   11.0398    6.2355    0.0000 C   0  0
   10.3217    5.8237    0.0000 C   0  0
    9.6036    6.2355    0.0000 C   0  0
    8.8855    5.8237    0.0000 C   0  0
    8.1675    6.2355    0.0000 C   0  0
    7.4494    5.8237    0.0000 C   0  0
    6.7313    6.2355    0.0000 C   0  0
    6.0133    5.8237    0.0000 C   0  0
    5.2952    6.2355    0.0000 C   0  0
   17.9252    7.3583    0.0000 C   0  0
   17.2072    6.9480    0.0000 C   0  0
   16.4891    7.3583    0.0000 C   0  0
   15.7710    6.9480    0.0000 C   0  0
   15.0530    7.3583    0.0000 C   0  0
   14.3349    6.9480    0.0000 C   0  0
   13.6168    7.3583    0.0000 C   0  0
   12.8988    6.9480    0.0000 C   0  0
   12.1807    7.3583    0.0000 C   0  0
   11.4626    6.9480    0.0000 C   0  0
   10.7445    7.3583    0.0000 C   0  0
   10.0265    6.9480    0.0000 C   0  0
    9.3084    7.3583    0.0000 C   0  0
    8.5903    6.9480    0.0000 C   0  0
    7.8723    7.3583    0.0000 C   0  0
    7.1542    6.9480    0.0000 C   0  0
    6.4361    7.3583    0.0000 C   0  0
    5.7181    6.9480    0.0000 C   0  0
    5.0000    7.3583    0.0000 C   0  0
   22.0701    9.9971    0.0000 C   0  0
   21.3520    9.5858    0.0000 C   0  0
   20.6339    9.9971    0.0000 C   0  0
   19.9159    9.5858    0.0000 C   0  0
   19.1978    9.9971    0.0000 C   0  0
   18.4797    9.5858    0.0000 C   0  0
   17.7617    9.9971    0.0000 C   0  0
   17.0436    9.5858    0.0000 C   0  0
   16.3255    9.9971    0.0000 C   0  0
   15.6075    9.5858    0.0000 C   0  0
   14.8894    9.9971    0.0000 C   0  0
   14.1713    9.9971    0.0000 C   0  0
   13.4533    9.5858    0.0000 C   0  0
   12.7352    9.9971    0.0000 C   0  0
   12.0171    9.5858    0.0000 C   0  0
   11.2991    9.9971    0.0000 C   0  0
   10.5810    9.5858    0.0000 C   0  0
    9.8629    9.9971    0.0000 C   0  0
    9.1448    9.5858    0.0000 C   0  0
    8.4268    9.9971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012340

> <Synonyms>
LMGL03012340

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012340

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25020

> <Molecular_Formula>
C68H130O6

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.98674

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1605    7.3931    0.0000 C   0  0
   21.4372    6.9767    0.0000 C   0  0  1  0  0  0
   20.7143    7.3931    0.0000 C   0  0
   19.9911    6.9767    0.0000 O   0  0
   19.2682    7.3931    0.0000 C   0  0
   19.2682    8.2288    0.0000 O   0  0
   21.0194    6.2537    0.0000 O   0  0
   20.2964    5.8359    0.0000 C   0  0
   20.2964    5.0000    0.0000 O   0  0
   19.5735    6.2537    0.0000 C   0  0
   18.5452    6.9767    0.0000 C   0  0
   22.1605    8.2280    0.0000 O   0  0
   22.7508    8.8185    0.0000 C   0  0
   22.7508    9.6534    0.0000 C   0  0
   23.4739    8.4009    0.0000 O   0  0
   18.8449    5.8359    0.0000 C   0  0
   18.1162    6.2537    0.0000 C   0  0
   17.3875    5.8359    0.0000 C   0  0
   16.6588    6.2537    0.0000 C   0  0
   15.9302    5.8359    0.0000 C   0  0
   15.2015    6.2537    0.0000 C   0  0
   14.4728    5.8359    0.0000 C   0  0
   13.7441    6.2537    0.0000 C   0  0
   13.0155    6.2537    0.0000 C   0  0
   12.2868    5.8359    0.0000 C   0  0
   11.5581    6.2537    0.0000 C   0  0
   10.8294    6.2537    0.0000 C   0  0
   10.1007    5.8359    0.0000 C   0  0
    9.3721    6.2537    0.0000 C   0  0
    8.6434    6.2537    0.0000 C   0  0
    7.9147    5.8359    0.0000 C   0  0
    7.1860    6.2537    0.0000 C   0  0
    6.4574    5.8359    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8359    0.0000 C   0  0
   17.8166    7.3931    0.0000 C   0  0
   17.0880    6.9767    0.0000 C   0  0
   16.3593    7.3931    0.0000 C   0  0
   15.6306    6.9767    0.0000 C   0  0
   14.9019    7.3931    0.0000 C   0  0
   14.1732    6.9767    0.0000 C   0  0
   13.4446    6.9767    0.0000 C   0  0
   12.7159    7.3931    0.0000 C   0  0
   11.9872    6.9767    0.0000 C   0  0
   11.2585    6.9767    0.0000 C   0  0
   10.5299    7.3931    0.0000 C   0  0
    9.8012    6.9767    0.0000 C   0  0
    9.0725    6.9767    0.0000 C   0  0
    8.3438    7.3931    0.0000 C   0  0
    7.6151    6.9767    0.0000 C   0  0
    6.8865    7.3931    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0227   10.0709    0.0000 C   0  0
   21.2940    9.6535    0.0000 C   0  0
   20.5654   10.0709    0.0000 C   0  0
   19.8367    9.6535    0.0000 C   0  0
   19.1080   10.0709    0.0000 C   0  0
   18.3793    9.6535    0.0000 C   0  0
   17.6507   10.0709    0.0000 C   0  0
   16.9220    9.6535    0.0000 C   0  0
   16.1933    9.6535    0.0000 C   0  0
   15.4646   10.0709    0.0000 C   0  0
   14.7359    9.6535    0.0000 C   0  0
   14.0073    9.6535    0.0000 C   0  0
   13.2786   10.0709    0.0000 C   0  0
   12.5499    9.6535    0.0000 C   0  0
   11.8212    9.6535    0.0000 C   0  0
   11.0926   10.0709    0.0000 C   0  0
   10.3639    9.6535    0.0000 C   0  0
    9.6352   10.0709    0.0000 C   0  0
    8.9065    9.6535    0.0000 C   0  0
    8.1778   10.0709    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012341

> <Synonyms>
LMGL03012341

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012341

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25021

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1286    7.3887    0.0000 C   0  0
   21.4067    6.9731    0.0000 C   0  0  1  0  0  0
   20.6852    7.3887    0.0000 C   0  0
   19.9633    6.9731    0.0000 O   0  0
   19.2417    7.3887    0.0000 C   0  0
   19.2417    8.2228    0.0000 O   0  0
   20.9896    6.2514    0.0000 O   0  0
   20.2680    5.8343    0.0000 C   0  0
   20.2680    5.0000    0.0000 O   0  0
   19.5464    6.2514    0.0000 C   0  0
   18.5200    6.9731    0.0000 C   0  0
   22.1286    8.2220    0.0000 O   0  0
   22.7178    8.8114    0.0000 C   0  0
   22.7178    9.6448    0.0000 C   0  0
   23.4396    8.3946    0.0000 O   0  0
   18.8192    5.8343    0.0000 C   0  0
   18.0918    6.2514    0.0000 C   0  0
   17.3645    5.8343    0.0000 C   0  0
   16.6372    6.2514    0.0000 C   0  0
   15.9099    5.8343    0.0000 C   0  0
   15.1825    6.2514    0.0000 C   0  0
   14.4552    5.8343    0.0000 C   0  0
   13.7279    6.2514    0.0000 C   0  0
   13.0006    5.8343    0.0000 C   0  0
   12.2732    6.2514    0.0000 C   0  0
   11.5459    5.8343    0.0000 C   0  0
   10.8186    5.8343    0.0000 C   0  0
   10.0913    6.2514    0.0000 C   0  0
    9.3639    5.8343    0.0000 C   0  0
    8.6366    6.2514    0.0000 C   0  0
    7.9093    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4546    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7928    7.3887    0.0000 C   0  0
   17.0655    6.9731    0.0000 C   0  0
   16.3382    7.3887    0.0000 C   0  0
   15.6109    7.3887    0.0000 C   0  0
   14.8835    6.9731    0.0000 C   0  0
   14.1562    7.3887    0.0000 C   0  0
   13.4289    7.3887    0.0000 C   0  0
   12.7016    6.9731    0.0000 C   0  0
   11.9742    7.3887    0.0000 C   0  0
   11.2469    7.3887    0.0000 C   0  0
   10.5196    6.9731    0.0000 C   0  0
    9.7923    7.3887    0.0000 C   0  0
    9.0649    7.3887    0.0000 C   0  0
    8.3376    6.9731    0.0000 C   0  0
    7.6103    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1556    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9911   10.0615    0.0000 C   0  0
   21.2638    9.6449    0.0000 C   0  0
   20.5365   10.0615    0.0000 C   0  0
   19.8091    9.6449    0.0000 C   0  0
   19.0818   10.0615    0.0000 C   0  0
   18.3545    9.6449    0.0000 C   0  0
   17.6272   10.0615    0.0000 C   0  0
   16.8998    9.6449    0.0000 C   0  0
   16.1725    9.6449    0.0000 C   0  0
   15.4452   10.0615    0.0000 C   0  0
   14.7179    9.6449    0.0000 C   0  0
   13.9905    9.6449    0.0000 C   0  0
   13.2632   10.0615    0.0000 C   0  0
   12.5359    9.6449    0.0000 C   0  0
   11.8086    9.6449    0.0000 C   0  0
   11.0812   10.0615    0.0000 C   0  0
   10.3539    9.6449    0.0000 C   0  0
    9.6266   10.0615    0.0000 C   0  0
    8.8993    9.6449    0.0000 C   0  0
    8.1719   10.0615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012342

> <Synonyms>
LMGL03012342

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012342

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25022

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1284    7.3886    0.0000 C   0  0
   21.4065    6.9730    0.0000 C   0  0  1  0  0  0
   20.6850    7.3886    0.0000 C   0  0
   19.9631    6.9730    0.0000 O   0  0
   19.2415    7.3886    0.0000 C   0  0
   19.2415    8.2227    0.0000 O   0  0
   20.9894    6.2514    0.0000 O   0  0
   20.2678    5.8343    0.0000 C   0  0
   20.2678    5.0000    0.0000 O   0  0
   19.5462    6.2514    0.0000 C   0  0
   18.5199    6.9730    0.0000 C   0  0
   22.1284    8.2220    0.0000 O   0  0
   22.7176    8.8113    0.0000 C   0  0
   22.7176    9.6447    0.0000 C   0  0
   23.4394    8.3945    0.0000 O   0  0
   18.8190    5.8343    0.0000 C   0  0
   18.0917    6.2514    0.0000 C   0  0
   17.3644    5.8343    0.0000 C   0  0
   16.6370    6.2514    0.0000 C   0  0
   15.9097    5.8343    0.0000 C   0  0
   15.1824    6.2514    0.0000 C   0  0
   14.4551    5.8343    0.0000 C   0  0
   13.7278    6.2514    0.0000 C   0  0
   13.0005    5.8343    0.0000 C   0  0
   12.2732    6.2514    0.0000 C   0  0
   11.5458    5.8343    0.0000 C   0  0
   10.8185    6.2514    0.0000 C   0  0
   10.0912    5.8343    0.0000 C   0  0
    9.3639    6.2514    0.0000 C   0  0
    8.6366    5.8343    0.0000 C   0  0
    7.9093    6.2514    0.0000 C   0  0
    7.1819    5.8343    0.0000 C   0  0
    6.4546    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7927    7.3886    0.0000 C   0  0
   17.0653    6.9730    0.0000 C   0  0
   16.3380    7.3886    0.0000 C   0  0
   15.6107    7.3886    0.0000 C   0  0
   14.8834    6.9730    0.0000 C   0  0
   14.1561    7.3886    0.0000 C   0  0
   13.4288    7.3886    0.0000 C   0  0
   12.7015    6.9730    0.0000 C   0  0
   11.9741    7.3886    0.0000 C   0  0
   11.2468    7.3886    0.0000 C   0  0
   10.5195    6.9730    0.0000 C   0  0
    9.7922    7.3886    0.0000 C   0  0
    9.0649    7.3886    0.0000 C   0  0
    8.3376    6.9730    0.0000 C   0  0
    7.6103    7.3886    0.0000 C   0  0
    6.8829    7.3886    0.0000 C   0  0
    6.1556    6.9730    0.0000 C   0  0
    5.4283    7.3886    0.0000 C   0  0
   21.9909   10.0614    0.0000 C   0  0
   21.2636    9.6448    0.0000 C   0  0
   20.5363   10.0614    0.0000 C   0  0
   19.8089    9.6448    0.0000 C   0  0
   19.0816   10.0614    0.0000 C   0  0
   18.3543    9.6448    0.0000 C   0  0
   17.6270   10.0614    0.0000 C   0  0
   16.8997    9.6448    0.0000 C   0  0
   16.1724    9.6448    0.0000 C   0  0
   15.4451   10.0614    0.0000 C   0  0
   14.7177    9.6448    0.0000 C   0  0
   13.9904    9.6448    0.0000 C   0  0
   13.2631   10.0614    0.0000 C   0  0
   12.5358    9.6448    0.0000 C   0  0
   11.8085    9.6448    0.0000 C   0  0
   11.0812   10.0614    0.0000 C   0  0
   10.3538    9.6448    0.0000 C   0  0
    9.6265   10.0614    0.0000 C   0  0
    8.8992    9.6448    0.0000 C   0  0
    8.1719   10.0614    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012343

> <Synonyms>
LMGL03012343

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012343

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25023

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2694    7.3670    0.0000 C   0  0
   21.5541    6.9552    0.0000 C   0  0  1  0  0  0
   20.8390    7.3670    0.0000 C   0  0
   20.1237    6.9552    0.0000 O   0  0
   19.4087    7.3670    0.0000 C   0  0
   19.4087    8.1935    0.0000 O   0  0
   21.1407    6.2400    0.0000 O   0  0
   20.4256    5.8267    0.0000 C   0  0
   20.4256    5.0000    0.0000 O   0  0
   19.7106    6.2400    0.0000 C   0  0
   18.6936    6.9552    0.0000 C   0  0
   22.2694    8.1928    0.0000 O   0  0
   22.8533    8.7768    0.0000 C   0  0
   22.8533    9.6026    0.0000 C   0  0
   23.5685    8.3638    0.0000 O   0  0
   18.9900    5.8267    0.0000 C   0  0
   18.2693    6.2400    0.0000 C   0  0
   17.5486    5.8267    0.0000 C   0  0
   16.8278    6.2400    0.0000 C   0  0
   16.1071    5.8267    0.0000 C   0  0
   15.3864    6.2400    0.0000 C   0  0
   14.6657    5.8267    0.0000 C   0  0
   13.9449    6.2400    0.0000 C   0  0
   13.2242    5.8267    0.0000 C   0  0
   12.5035    6.2400    0.0000 C   0  0
   11.7828    5.8267    0.0000 C   0  0
   11.0621    6.2400    0.0000 C   0  0
   10.3413    5.8267    0.0000 C   0  0
    9.6206    6.2400    0.0000 C   0  0
    8.8999    5.8267    0.0000 C   0  0
    8.1792    6.2400    0.0000 C   0  0
    7.4585    5.8267    0.0000 C   0  0
    6.7377    6.2400    0.0000 C   0  0
    6.0170    5.8267    0.0000 C   0  0
   17.9730    7.3670    0.0000 C   0  0
   17.2523    6.9552    0.0000 C   0  0
   16.5315    7.3670    0.0000 C   0  0
   15.8108    6.9552    0.0000 C   0  0
   15.0901    7.3670    0.0000 C   0  0
   14.3694    6.9552    0.0000 C   0  0
   13.6487    7.3670    0.0000 C   0  0
   12.9279    6.9552    0.0000 C   0  0
   12.2072    7.3670    0.0000 C   0  0
   11.4865    6.9552    0.0000 C   0  0
   10.7658    7.3670    0.0000 C   0  0
   10.0450    6.9552    0.0000 C   0  0
    9.3243    7.3670    0.0000 C   0  0
    8.6036    6.9552    0.0000 C   0  0
    7.8829    7.3670    0.0000 C   0  0
    7.1622    6.9552    0.0000 C   0  0
    6.4414    7.3670    0.0000 C   0  0
    5.7207    6.9552    0.0000 C   0  0
    5.0000    7.3670    0.0000 C   0  0
   22.1331   10.0155    0.0000 C   0  0
   21.4124    9.6027    0.0000 C   0  0
   20.6917   10.0155    0.0000 C   0  0
   19.9710    9.6027    0.0000 C   0  0
   19.2503   10.0155    0.0000 C   0  0
   18.5295    9.6027    0.0000 C   0  0
   17.8088   10.0155    0.0000 C   0  0
   17.0881    9.6027    0.0000 C   0  0
   16.3674    9.6027    0.0000 C   0  0
   15.6466   10.0155    0.0000 C   0  0
   14.9259    9.6027    0.0000 C   0  0
   14.2052    9.6027    0.0000 C   0  0
   13.4845   10.0155    0.0000 C   0  0
   12.7638    9.6027    0.0000 C   0  0
   12.0430    9.6027    0.0000 C   0  0
   11.3223   10.0155    0.0000 C   0  0
   10.6016    9.6027    0.0000 C   0  0
    9.8809   10.0155    0.0000 C   0  0
    9.1602    9.6027    0.0000 C   0  0
    8.4394   10.0155    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012344

> <Synonyms>
LMGL03012344

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012344

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25024

> <Molecular_Formula>
C67H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0350    7.3756    0.0000 C   0  0
   21.3171    6.9623    0.0000 C   0  0  1  0  0  0
   20.5995    7.3756    0.0000 C   0  0
   19.8815    6.9623    0.0000 O   0  0
   19.1639    7.3756    0.0000 C   0  0
   19.1639    8.2051    0.0000 O   0  0
   20.9023    6.2446    0.0000 O   0  0
   20.1845    5.8297    0.0000 C   0  0
   20.1845    5.0000    0.0000 O   0  0
   19.4669    6.2446    0.0000 C   0  0
   18.4462    6.9623    0.0000 C   0  0
   22.0350    8.2044    0.0000 O   0  0
   22.6210    8.7906    0.0000 C   0  0
   22.6210    9.6194    0.0000 C   0  0
   23.3389    8.3760    0.0000 O   0  0
   18.7437    5.8297    0.0000 C   0  0
   18.0203    6.2446    0.0000 C   0  0
   17.2970    5.8297    0.0000 C   0  0
   16.5736    6.2446    0.0000 C   0  0
   15.8503    5.8297    0.0000 C   0  0
   15.1269    6.2446    0.0000 C   0  0
   14.4036    5.8297    0.0000 C   0  0
   13.6802    6.2446    0.0000 C   0  0
   12.9569    5.8297    0.0000 C   0  0
   12.2335    6.2446    0.0000 C   0  0
   11.5102    5.8297    0.0000 C   0  0
   10.7868    5.8297    0.0000 C   0  0
   10.0635    6.2446    0.0000 C   0  0
    9.3401    5.8297    0.0000 C   0  0
    8.6168    5.8297    0.0000 C   0  0
    7.8934    6.2446    0.0000 C   0  0
    7.1701    5.8297    0.0000 C   0  0
    6.4467    6.2446    0.0000 C   0  0
    5.7234    5.8297    0.0000 C   0  0
    5.0000    6.2446    0.0000 C   0  0
   17.7229    7.3756    0.0000 C   0  0
   16.9996    6.9623    0.0000 C   0  0
   16.2762    7.3756    0.0000 C   0  0
   15.5529    6.9623    0.0000 C   0  0
   14.8295    7.3756    0.0000 C   0  0
   14.1062    6.9623    0.0000 C   0  0
   13.3828    7.3756    0.0000 C   0  0
   12.6595    6.9623    0.0000 C   0  0
   11.9361    7.3756    0.0000 C   0  0
   11.2128    7.3756    0.0000 C   0  0
   10.4894    6.9623    0.0000 C   0  0
    9.7661    7.3756    0.0000 C   0  0
    9.0427    6.9623    0.0000 C   0  0
    8.3194    7.3756    0.0000 C   0  0
    7.5960    6.9623    0.0000 C   0  0
    6.8727    7.3756    0.0000 C   0  0
    6.1493    6.9623    0.0000 C   0  0
    5.4260    7.3756    0.0000 C   0  0
   21.8983   10.0338    0.0000 C   0  0
   21.1749    9.6195    0.0000 C   0  0
   20.4516   10.0338    0.0000 C   0  0
   19.7282    9.6195    0.0000 C   0  0
   19.0049   10.0338    0.0000 C   0  0
   18.2815    9.6195    0.0000 C   0  0
   17.5582   10.0338    0.0000 C   0  0
   16.8348    9.6195    0.0000 C   0  0
   16.1115   10.0338    0.0000 C   0  0
   15.3881    9.6195    0.0000 C   0  0
   14.6648   10.0338    0.0000 C   0  0
   13.9414   10.0338    0.0000 C   0  0
   13.2181    9.6195    0.0000 C   0  0
   12.4947   10.0338    0.0000 C   0  0
   11.7714   10.0338    0.0000 C   0  0
   11.0480    9.6195    0.0000 C   0  0
   10.3247   10.0338    0.0000 C   0  0
    9.6013    9.6195    0.0000 C   0  0
    8.8780   10.0338    0.0000 C   0  0
    8.1546    9.6195    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012345

> <Synonyms>
LMGL03012345

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012345

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25025

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0975    7.3843    0.0000 C   0  0
   21.3770    6.9695    0.0000 C   0  0  1  0  0  0
   20.6567    7.3843    0.0000 C   0  0
   19.9362    6.9695    0.0000 O   0  0
   19.2159    7.3843    0.0000 C   0  0
   19.2159    8.2169    0.0000 O   0  0
   20.9606    6.2491    0.0000 O   0  0
   20.2403    5.8328    0.0000 C   0  0
   20.2403    5.0000    0.0000 O   0  0
   19.5200    6.2491    0.0000 C   0  0
   18.4955    6.9695    0.0000 C   0  0
   22.0975    8.2162    0.0000 O   0  0
   22.6857    8.8045    0.0000 C   0  0
   22.6857    9.6364    0.0000 C   0  0
   23.4062    8.3884    0.0000 O   0  0
   18.7941    5.8328    0.0000 C   0  0
   18.0681    6.2491    0.0000 C   0  0
   17.3421    5.8328    0.0000 C   0  0
   16.6161    6.2491    0.0000 C   0  0
   15.8901    5.8328    0.0000 C   0  0
   15.1641    6.2491    0.0000 C   0  0
   14.4381    5.8328    0.0000 C   0  0
   13.7121    6.2491    0.0000 C   0  0
   12.9861    6.2491    0.0000 C   0  0
   12.2601    5.8328    0.0000 C   0  0
   11.5341    6.2491    0.0000 C   0  0
   10.8080    6.2491    0.0000 C   0  0
   10.0820    5.8328    0.0000 C   0  0
    9.3560    6.2491    0.0000 C   0  0
    8.6300    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7696    7.3843    0.0000 C   0  0
   17.0436    6.9695    0.0000 C   0  0
   16.3176    7.3843    0.0000 C   0  0
   15.5916    6.9695    0.0000 C   0  0
   14.8656    7.3843    0.0000 C   0  0
   14.1396    6.9695    0.0000 C   0  0
   13.4136    7.3843    0.0000 C   0  0
   12.6876    6.9695    0.0000 C   0  0
   11.9616    7.3843    0.0000 C   0  0
   11.2356    7.3843    0.0000 C   0  0
   10.5096    6.9695    0.0000 C   0  0
    9.7836    7.3843    0.0000 C   0  0
    9.0576    7.3843    0.0000 C   0  0
    8.3316    6.9695    0.0000 C   0  0
    7.6056    7.3843    0.0000 C   0  0
    6.8795    6.9695    0.0000 C   0  0
    6.1535    7.3843    0.0000 C   0  0
    5.4275    6.9695    0.0000 C   0  0
   21.9603   10.0523    0.0000 C   0  0
   21.2343    9.6365    0.0000 C   0  0
   20.5083   10.0523    0.0000 C   0  0
   19.7823    9.6365    0.0000 C   0  0
   19.0563   10.0523    0.0000 C   0  0
   18.3303    9.6365    0.0000 C   0  0
   17.6043   10.0523    0.0000 C   0  0
   16.8783    9.6365    0.0000 C   0  0
   16.1523   10.0523    0.0000 C   0  0
   15.4263    9.6365    0.0000 C   0  0
   14.7002   10.0523    0.0000 C   0  0
   13.9742   10.0523    0.0000 C   0  0
   13.2482    9.6365    0.0000 C   0  0
   12.5222   10.0523    0.0000 C   0  0
   11.7962   10.0523    0.0000 C   0  0
   11.0702    9.6365    0.0000 C   0  0
   10.3442   10.0523    0.0000 C   0  0
    9.6182    9.6365    0.0000 C   0  0
    8.8922   10.0523    0.0000 C   0  0
    8.1662    9.6365    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012346

> <Synonyms>
LMGL03012346

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012346

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25026

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0659    7.3799    0.0000 C   0  0
   21.3467    6.9658    0.0000 C   0  0  1  0  0  0
   20.6277    7.3799    0.0000 C   0  0
   19.9085    6.9658    0.0000 O   0  0
   19.1896    7.3799    0.0000 C   0  0
   19.1896    8.2110    0.0000 O   0  0
   20.9311    6.2468    0.0000 O   0  0
   20.2121    5.8312    0.0000 C   0  0
   20.2121    5.0000    0.0000 O   0  0
   19.4931    6.2468    0.0000 C   0  0
   18.4706    6.9658    0.0000 C   0  0
   22.0659    8.2103    0.0000 O   0  0
   22.6530    8.7974    0.0000 C   0  0
   22.6530    9.6278    0.0000 C   0  0
   23.3721    8.3822    0.0000 O   0  0
   18.7686    5.8312    0.0000 C   0  0
   18.0439    6.2468    0.0000 C   0  0
   17.3193    5.8312    0.0000 C   0  0
   16.5946    6.2468    0.0000 C   0  0
   15.8699    5.8312    0.0000 C   0  0
   15.1453    6.2468    0.0000 C   0  0
   14.4206    5.8312    0.0000 C   0  0
   13.6959    6.2468    0.0000 C   0  0
   12.9713    5.8312    0.0000 C   0  0
   12.2466    6.2468    0.0000 C   0  0
   11.5220    5.8312    0.0000 C   0  0
   10.7973    5.8312    0.0000 C   0  0
   10.0726    6.2468    0.0000 C   0  0
    9.3480    5.8312    0.0000 C   0  0
    8.6233    6.2468    0.0000 C   0  0
    7.8986    5.8312    0.0000 C   0  0
    7.1740    6.2468    0.0000 C   0  0
    6.4493    5.8312    0.0000 C   0  0
    5.7247    6.2468    0.0000 C   0  0
    5.0000    5.8312    0.0000 C   0  0
   17.7460    7.3799    0.0000 C   0  0
   17.0213    6.9658    0.0000 C   0  0
   16.2967    7.3799    0.0000 C   0  0
   15.5720    6.9658    0.0000 C   0  0
   14.8474    7.3799    0.0000 C   0  0
   14.1227    6.9658    0.0000 C   0  0
   13.3980    6.9658    0.0000 C   0  0
   12.6734    7.3799    0.0000 C   0  0
   11.9487    6.9658    0.0000 C   0  0
   11.2240    6.9658    0.0000 C   0  0
   10.4994    7.3799    0.0000 C   0  0
    9.7747    6.9658    0.0000 C   0  0
    9.0501    6.9658    0.0000 C   0  0
    8.3254    7.3799    0.0000 C   0  0
    7.6007    6.9658    0.0000 C   0  0
    6.8761    7.3799    0.0000 C   0  0
    6.1514    6.9658    0.0000 C   0  0
    5.4267    7.3799    0.0000 C   0  0
   21.9289   10.0429    0.0000 C   0  0
   21.2043    9.6279    0.0000 C   0  0
   20.4796   10.0429    0.0000 C   0  0
   19.7549    9.6279    0.0000 C   0  0
   19.0303   10.0429    0.0000 C   0  0
   18.3056    9.6279    0.0000 C   0  0
   17.5809   10.0429    0.0000 C   0  0
   16.8563    9.6279    0.0000 C   0  0
   16.1316   10.0429    0.0000 C   0  0
   15.4070    9.6279    0.0000 C   0  0
   14.6823   10.0429    0.0000 C   0  0
   13.9576   10.0429    0.0000 C   0  0
   13.2330    9.6279    0.0000 C   0  0
   12.5083   10.0429    0.0000 C   0  0
   11.7836   10.0429    0.0000 C   0  0
   11.0590    9.6279    0.0000 C   0  0
   10.3343   10.0429    0.0000 C   0  0
    9.6097    9.6279    0.0000 C   0  0
    8.8850   10.0429    0.0000 C   0  0
    8.1603    9.6279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012347

> <Synonyms>
LMGL03012347

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012347

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25027

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0657    7.3799    0.0000 C   0  0
   21.3465    6.9658    0.0000 C   0  0  1  0  0  0
   20.6276    7.3799    0.0000 C   0  0
   19.9083    6.9658    0.0000 O   0  0
   19.1894    7.3799    0.0000 C   0  0
   19.1894    8.2109    0.0000 O   0  0
   20.9309    6.2468    0.0000 O   0  0
   20.2119    5.8312    0.0000 C   0  0
   20.2119    5.0000    0.0000 O   0  0
   19.4930    6.2468    0.0000 C   0  0
   18.4704    6.9658    0.0000 C   0  0
   22.0657    8.2102    0.0000 O   0  0
   22.6528    8.7974    0.0000 C   0  0
   22.6528    9.6277    0.0000 C   0  0
   23.3719    8.3821    0.0000 O   0  0
   18.7684    5.8312    0.0000 C   0  0
   18.0438    6.2468    0.0000 C   0  0
   17.3191    5.8312    0.0000 C   0  0
   16.5945    6.2468    0.0000 C   0  0
   15.8698    5.8312    0.0000 C   0  0
   15.1451    6.2468    0.0000 C   0  0
   14.4205    5.8312    0.0000 C   0  0
   13.6958    6.2468    0.0000 C   0  0
   12.9712    5.8312    0.0000 C   0  0
   12.2465    6.2468    0.0000 C   0  0
   11.5219    5.8312    0.0000 C   0  0
   10.7972    6.2468    0.0000 C   0  0
   10.0726    5.8312    0.0000 C   0  0
    9.3479    6.2468    0.0000 C   0  0
    8.6233    5.8312    0.0000 C   0  0
    7.8986    6.2468    0.0000 C   0  0
    7.1740    5.8312    0.0000 C   0  0
    6.4493    6.2468    0.0000 C   0  0
    5.7247    5.8312    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7458    7.3799    0.0000 C   0  0
   17.0212    6.9658    0.0000 C   0  0
   16.2965    7.3799    0.0000 C   0  0
   15.5719    7.3799    0.0000 C   0  0
   14.8472    6.9658    0.0000 C   0  0
   14.1226    7.3799    0.0000 C   0  0
   13.3979    7.3799    0.0000 C   0  0
   12.6733    6.9658    0.0000 C   0  0
   11.9486    7.3799    0.0000 C   0  0
   11.2240    7.3799    0.0000 C   0  0
   10.4993    6.9658    0.0000 C   0  0
    9.7747    7.3799    0.0000 C   0  0
    9.0500    7.3799    0.0000 C   0  0
    8.3254    6.9658    0.0000 C   0  0
    7.6007    7.3799    0.0000 C   0  0
    6.8760    6.9658    0.0000 C   0  0
    6.1514    7.3799    0.0000 C   0  0
    5.4267    6.9658    0.0000 C   0  0
   21.9287   10.0429    0.0000 C   0  0
   21.2041    9.6278    0.0000 C   0  0
   20.4794   10.0429    0.0000 C   0  0
   19.7547    9.6278    0.0000 C   0  0
   19.0301   10.0429    0.0000 C   0  0
   18.3054    9.6278    0.0000 C   0  0
   17.5808   10.0429    0.0000 C   0  0
   16.8561    9.6278    0.0000 C   0  0
   16.1315   10.0429    0.0000 C   0  0
   15.4068    9.6278    0.0000 C   0  0
   14.6822   10.0429    0.0000 C   0  0
   13.9575   10.0429    0.0000 C   0  0
   13.2329    9.6278    0.0000 C   0  0
   12.5082   10.0429    0.0000 C   0  0
   11.7836   10.0429    0.0000 C   0  0
   11.0589    9.6278    0.0000 C   0  0
   10.3343   10.0429    0.0000 C   0  0
    9.6096    9.6278    0.0000 C   0  0
    8.8849   10.0429    0.0000 C   0  0
    8.1603    9.6278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012348

> <Synonyms>
LMGL03012348

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012348

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25028

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.6727    7.3847    0.0000 C   0  0
   20.9520    6.9698    0.0000 C   0  0  1  0  0  0
   20.2317    7.3847    0.0000 C   0  0
   19.5110    6.9698    0.0000 O   0  0
   18.7906    7.3847    0.0000 C   0  0
   18.7906    8.2174    0.0000 O   0  0
   20.5356    6.2493    0.0000 O   0  0
   19.8151    5.8329    0.0000 C   0  0
   19.8151    5.0000    0.0000 O   0  0
   19.0948    6.2493    0.0000 C   0  0
   18.0701    6.9698    0.0000 C   0  0
   21.6727    8.2167    0.0000 O   0  0
   22.2610    8.8051    0.0000 C   0  0
   22.2610    9.6371    0.0000 C   0  0
   22.9816    8.3890    0.0000 O   0  0
   18.3688    5.8329    0.0000 C   0  0
   17.6426    6.2493    0.0000 C   0  0
   16.9165    5.8329    0.0000 C   0  0
   16.1904    6.2493    0.0000 C   0  0
   15.4643    5.8329    0.0000 C   0  0
   14.7381    6.2493    0.0000 C   0  0
   14.0120    5.8329    0.0000 C   0  0
   13.2859    6.2493    0.0000 C   0  0
   12.5598    5.8329    0.0000 C   0  0
   11.8336    6.2493    0.0000 C   0  0
   11.1075    5.8329    0.0000 C   0  0
   10.3814    6.2493    0.0000 C   0  0
    9.6553    5.8329    0.0000 C   0  0
    8.9291    6.2493    0.0000 C   0  0
    8.2030    5.8329    0.0000 C   0  0
    7.4769    6.2493    0.0000 C   0  0
    6.7508    5.8329    0.0000 C   0  0
    6.0246    6.2493    0.0000 C   0  0
    5.2985    5.8329    0.0000 C   0  0
   17.3441    7.3847    0.0000 C   0  0
   16.6180    6.9698    0.0000 C   0  0
   15.8919    7.3847    0.0000 C   0  0
   15.1657    7.3847    0.0000 C   0  0
   14.4396    6.9698    0.0000 C   0  0
   13.7135    7.3847    0.0000 C   0  0
   12.9874    7.3847    0.0000 C   0  0
   12.2612    6.9698    0.0000 C   0  0
   11.5351    7.3847    0.0000 C   0  0
   10.8090    7.3847    0.0000 C   0  0
   10.0829    6.9698    0.0000 C   0  0
    9.3567    7.3847    0.0000 C   0  0
    8.6306    7.3847    0.0000 C   0  0
    7.9045    6.9698    0.0000 C   0  0
    7.1784    7.3847    0.0000 C   0  0
    6.4522    7.3847    0.0000 C   0  0
    5.7261    6.9698    0.0000 C   0  0
    5.0000    7.3847    0.0000 C   0  0
   21.5355   10.0531    0.0000 C   0  0
   20.8093    9.6372    0.0000 C   0  0
   20.0832   10.0531    0.0000 C   0  0
   19.3571    9.6372    0.0000 C   0  0
   18.6310   10.0531    0.0000 C   0  0
   17.9048    9.6372    0.0000 C   0  0
   17.1787   10.0531    0.0000 C   0  0
   16.4526    9.6372    0.0000 C   0  0
   15.7265   10.0531    0.0000 C   0  0
   15.0003    9.6372    0.0000 C   0  0
   14.2742   10.0531    0.0000 C   0  0
   13.5481   10.0531    0.0000 C   0  0
   12.8220    9.6372    0.0000 C   0  0
   12.0958   10.0531    0.0000 C   0  0
   11.3697   10.0531    0.0000 C   0  0
   10.6436    9.6372    0.0000 C   0  0
    9.9175   10.0531    0.0000 C   0  0
    9.1913    9.6372    0.0000 C   0  0
    8.4652   10.0531    0.0000 C   0  0
    7.7391    9.6372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
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 47 48  1  0
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 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
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 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012349

> <Synonyms>
LMGL03012349

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012349

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25029

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1330    7.3893    0.0000 C   0  0
   21.4110    6.9736    0.0000 C   0  0  1  0  0  0
   20.6892    7.3893    0.0000 C   0  0
   19.9672    6.9736    0.0000 O   0  0
   19.2454    7.3893    0.0000 C   0  0
   19.2454    8.2236    0.0000 O   0  0
   20.9938    6.2517    0.0000 O   0  0
   20.2719    5.8345    0.0000 C   0  0
   20.2719    5.0000    0.0000 O   0  0
   19.5502    6.2517    0.0000 C   0  0
   18.5236    6.9736    0.0000 C   0  0
   22.1330    8.2229    0.0000 O   0  0
   22.7224    8.8124    0.0000 C   0  0
   22.7224    9.6460    0.0000 C   0  0
   23.4444    8.3955    0.0000 O   0  0
   18.8228    5.8345    0.0000 C   0  0
   18.0952    6.2517    0.0000 C   0  0
   17.3677    5.8345    0.0000 C   0  0
   16.6402    6.2517    0.0000 C   0  0
   15.9127    5.8345    0.0000 C   0  0
   15.1852    5.8345    0.0000 C   0  0
   14.4577    6.2517    0.0000 C   0  0
   13.7302    5.8345    0.0000 C   0  0
   13.0026    5.8345    0.0000 C   0  0
   12.2751    6.2517    0.0000 C   0  0
   11.5476    5.8345    0.0000 C   0  0
   10.8201    5.8345    0.0000 C   0  0
   10.0926    6.2517    0.0000 C   0  0
    9.3651    5.8345    0.0000 C   0  0
    8.6376    5.8345    0.0000 C   0  0
    7.9101    6.2517    0.0000 C   0  0
    7.1825    5.8345    0.0000 C   0  0
    6.4550    6.2517    0.0000 C   0  0
    5.7275    5.8345    0.0000 C   0  0
    5.0000    6.2517    0.0000 C   0  0
   17.7962    7.3893    0.0000 C   0  0
   17.0686    6.9736    0.0000 C   0  0
   16.3411    7.3893    0.0000 C   0  0
   15.6136    6.9736    0.0000 C   0  0
   14.8861    7.3893    0.0000 C   0  0
   14.1586    6.9736    0.0000 C   0  0
   13.4311    7.3893    0.0000 C   0  0
   12.7036    6.9736    0.0000 C   0  0
   11.9760    7.3893    0.0000 C   0  0
   11.2485    6.9736    0.0000 C   0  0
   10.5210    7.3893    0.0000 C   0  0
    9.7935    6.9736    0.0000 C   0  0
    9.0660    7.3893    0.0000 C   0  0
    8.3385    6.9736    0.0000 C   0  0
    7.6110    7.3893    0.0000 C   0  0
    6.8835    6.9736    0.0000 C   0  0
    6.1559    7.3893    0.0000 C   0  0
   21.9955   10.0628    0.0000 C   0  0
   21.2680    9.6461    0.0000 C   0  0
   20.5405   10.0628    0.0000 C   0  0
   19.8130    9.6461    0.0000 C   0  0
   19.0855   10.0628    0.0000 C   0  0
   18.3580   10.0628    0.0000 C   0  0
   17.6304    9.6461    0.0000 C   0  0
   16.9029   10.0628    0.0000 C   0  0
   16.1754   10.0628    0.0000 C   0  0
   15.4479    9.6461    0.0000 C   0  0
   14.7204   10.0628    0.0000 C   0  0
   13.9929   10.0628    0.0000 C   0  0
   13.2654    9.6461    0.0000 C   0  0
   12.5378   10.0628    0.0000 C   0  0
   11.8103   10.0628    0.0000 C   0  0
   11.0828    9.6461    0.0000 C   0  0
   10.3553   10.0628    0.0000 C   0  0
    9.6278    9.6461    0.0000 C   0  0
    8.9003   10.0628    0.0000 C   0  0
    8.1728    9.6461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012350

> <Synonyms>
LMGL03012350

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012350

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25030

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0664    7.3800    0.0000 C   0  0
   21.3471    6.9659    0.0000 C   0  0  1  0  0  0
   20.6282    7.3800    0.0000 C   0  0
   19.9090    6.9659    0.0000 O   0  0
   19.1900    7.3800    0.0000 C   0  0
   19.1900    8.2111    0.0000 O   0  0
   20.9316    6.2469    0.0000 O   0  0
   20.2125    5.8313    0.0000 C   0  0
   20.2125    5.0000    0.0000 O   0  0
   19.4936    6.2469    0.0000 C   0  0
   18.4710    6.9659    0.0000 C   0  0
   22.0664    8.2103    0.0000 O   0  0
   22.6535    8.7975    0.0000 C   0  0
   22.6535    9.6279    0.0000 C   0  0
   23.3726    8.3823    0.0000 O   0  0
   18.7690    5.8313    0.0000 C   0  0
   18.0443    6.2469    0.0000 C   0  0
   17.3196    5.8313    0.0000 C   0  0
   16.5949    6.2469    0.0000 C   0  0
   15.8703    5.8313    0.0000 C   0  0
   15.1456    6.2469    0.0000 C   0  0
   14.4209    5.8313    0.0000 C   0  0
   13.6962    6.2469    0.0000 C   0  0
   12.9715    5.8313    0.0000 C   0  0
   12.2468    6.2469    0.0000 C   0  0
   11.5222    5.8313    0.0000 C   0  0
   10.7975    5.8313    0.0000 C   0  0
   10.0728    6.2469    0.0000 C   0  0
    9.3481    5.8313    0.0000 C   0  0
    8.6234    5.8313    0.0000 C   0  0
    7.8987    6.2469    0.0000 C   0  0
    7.1741    5.8313    0.0000 C   0  0
    6.4494    6.2469    0.0000 C   0  0
    5.7247    5.8313    0.0000 C   0  0
    5.0000    6.2469    0.0000 C   0  0
   17.7464    7.3800    0.0000 C   0  0
   17.0217    6.9659    0.0000 C   0  0
   16.2970    7.3800    0.0000 C   0  0
   15.5723    6.9659    0.0000 C   0  0
   14.8476    7.3800    0.0000 C   0  0
   14.1230    6.9659    0.0000 C   0  0
   13.3983    7.3800    0.0000 C   0  0
   12.6736    6.9659    0.0000 C   0  0
   11.9489    7.3800    0.0000 C   0  0
   11.2242    6.9659    0.0000 C   0  0
   10.4995    7.3800    0.0000 C   0  0
    9.7749    6.9659    0.0000 C   0  0
    9.0502    7.3800    0.0000 C   0  0
    8.3255    6.9659    0.0000 C   0  0
    7.6008    7.3800    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3800    0.0000 C   0  0
    5.4268    6.9659    0.0000 C   0  0
   21.9294   10.0431    0.0000 C   0  0
   21.2047    9.6280    0.0000 C   0  0
   20.4800   10.0431    0.0000 C   0  0
   19.7554    9.6280    0.0000 C   0  0
   19.0307   10.0431    0.0000 C   0  0
   18.3060   10.0431    0.0000 C   0  0
   17.5813    9.6280    0.0000 C   0  0
   16.8566   10.0431    0.0000 C   0  0
   16.1319   10.0431    0.0000 C   0  0
   15.4073    9.6280    0.0000 C   0  0
   14.6826   10.0431    0.0000 C   0  0
   13.9579   10.0431    0.0000 C   0  0
   13.2332    9.6280    0.0000 C   0  0
   12.5085   10.0431    0.0000 C   0  0
   11.7838   10.0431    0.0000 C   0  0
   11.0592    9.6280    0.0000 C   0  0
   10.3345   10.0431    0.0000 C   0  0
    9.6098    9.6280    0.0000 C   0  0
    8.8851   10.0431    0.0000 C   0  0
    8.1604    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012351

> <Synonyms>
LMGL03012351

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012351

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25031

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1292    7.3887    0.0000 C   0  0
   21.4073    6.9731    0.0000 C   0  0  1  0  0  0
   20.6857    7.3887    0.0000 C   0  0
   19.9638    6.9731    0.0000 O   0  0
   19.2422    7.3887    0.0000 C   0  0
   19.2422    8.2229    0.0000 O   0  0
   20.9901    6.2514    0.0000 O   0  0
   20.2685    5.8343    0.0000 C   0  0
   20.2685    5.0000    0.0000 O   0  0
   19.5469    6.2514    0.0000 C   0  0
   18.5205    6.9731    0.0000 C   0  0
   22.1292    8.2222    0.0000 O   0  0
   22.7184    8.8115    0.0000 C   0  0
   22.7184    9.6449    0.0000 C   0  0
   23.4402    8.3947    0.0000 O   0  0
   18.8196    5.8343    0.0000 C   0  0
   18.0923    6.2514    0.0000 C   0  0
   17.3649    5.8343    0.0000 C   0  0
   16.6376    6.2514    0.0000 C   0  0
   15.9102    5.8343    0.0000 C   0  0
   15.1829    6.2514    0.0000 C   0  0
   14.4555    5.8343    0.0000 C   0  0
   13.7282    6.2514    0.0000 C   0  0
   13.0008    6.2514    0.0000 C   0  0
   12.2735    5.8343    0.0000 C   0  0
   11.5461    6.2514    0.0000 C   0  0
   10.8188    6.2514    0.0000 C   0  0
   10.0914    5.8343    0.0000 C   0  0
    9.3641    6.2514    0.0000 C   0  0
    8.6367    6.2514    0.0000 C   0  0
    7.9094    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7933    7.3887    0.0000 C   0  0
   17.0659    6.9731    0.0000 C   0  0
   16.3386    7.3887    0.0000 C   0  0
   15.6112    6.9731    0.0000 C   0  0
   14.8839    7.3887    0.0000 C   0  0
   14.1565    6.9731    0.0000 C   0  0
   13.4292    7.3887    0.0000 C   0  0
   12.7018    6.9731    0.0000 C   0  0
   11.9745    7.3887    0.0000 C   0  0
   11.2471    7.3887    0.0000 C   0  0
   10.5198    6.9731    0.0000 C   0  0
    9.7924    7.3887    0.0000 C   0  0
    9.0651    6.9731    0.0000 C   0  0
    8.3377    7.3887    0.0000 C   0  0
    7.6104    6.9731    0.0000 C   0  0
    6.8830    7.3887    0.0000 C   0  0
    6.1557    6.9731    0.0000 C   0  0
    5.4283    7.3887    0.0000 C   0  0
   21.9917   10.0616    0.0000 C   0  0
   21.2643    9.6450    0.0000 C   0  0
   20.5370   10.0616    0.0000 C   0  0
   19.8096    9.6450    0.0000 C   0  0
   19.0823   10.0616    0.0000 C   0  0
   18.3549   10.0616    0.0000 C   0  0
   17.6276    9.6450    0.0000 C   0  0
   16.9002   10.0616    0.0000 C   0  0
   16.1729   10.0616    0.0000 C   0  0
   15.4455    9.6450    0.0000 C   0  0
   14.7182   10.0616    0.0000 C   0  0
   13.9908   10.0616    0.0000 C   0  0
   13.2635    9.6450    0.0000 C   0  0
   12.5361   10.0616    0.0000 C   0  0
   11.8088   10.0616    0.0000 C   0  0
   11.0814    9.6450    0.0000 C   0  0
   10.3541   10.0616    0.0000 C   0  0
    9.6267    9.6450    0.0000 C   0  0
    8.8994   10.0616    0.0000 C   0  0
    8.1720    9.6450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012352

> <Synonyms>
LMGL03012352

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012352

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25032

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0974    7.3843    0.0000 C   0  0
   21.3768    6.9695    0.0000 C   0  0  1  0  0  0
   20.6566    7.3843    0.0000 C   0  0
   19.9360    6.9695    0.0000 O   0  0
   19.2158    7.3843    0.0000 C   0  0
   19.2158    8.2169    0.0000 O   0  0
   20.9605    6.2491    0.0000 O   0  0
   20.2402    5.8328    0.0000 C   0  0
   20.2402    5.0000    0.0000 O   0  0
   19.5199    6.2491    0.0000 C   0  0
   18.4954    6.9695    0.0000 C   0  0
   22.0974    8.2162    0.0000 O   0  0
   22.6856    8.8044    0.0000 C   0  0
   22.6856    9.6363    0.0000 C   0  0
   23.4060    8.3884    0.0000 O   0  0
   18.7940    5.8328    0.0000 C   0  0
   18.0680    6.2491    0.0000 C   0  0
   17.3420    5.8328    0.0000 C   0  0
   16.6160    6.2491    0.0000 C   0  0
   15.8900    5.8328    0.0000 C   0  0
   15.1640    6.2491    0.0000 C   0  0
   14.4380    5.8328    0.0000 C   0  0
   13.7120    6.2491    0.0000 C   0  0
   12.9860    5.8328    0.0000 C   0  0
   12.2600    6.2491    0.0000 C   0  0
   11.5340    5.8328    0.0000 C   0  0
   10.8080    5.8328    0.0000 C   0  0
   10.0820    6.2491    0.0000 C   0  0
    9.3560    5.8328    0.0000 C   0  0
    8.6300    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7695    7.3843    0.0000 C   0  0
   17.0435    6.9695    0.0000 C   0  0
   16.3175    7.3843    0.0000 C   0  0
   15.5915    6.9695    0.0000 C   0  0
   14.8655    7.3843    0.0000 C   0  0
   14.1395    6.9695    0.0000 C   0  0
   13.4135    7.3843    0.0000 C   0  0
   12.6875    6.9695    0.0000 C   0  0
   11.9615    7.3843    0.0000 C   0  0
   11.2355    7.3843    0.0000 C   0  0
   10.5095    6.9695    0.0000 C   0  0
    9.7835    7.3843    0.0000 C   0  0
    9.0575    7.3843    0.0000 C   0  0
    8.3315    6.9695    0.0000 C   0  0
    7.6055    7.3843    0.0000 C   0  0
    6.8795    6.9695    0.0000 C   0  0
    6.1535    7.3843    0.0000 C   0  0
    5.4275    6.9695    0.0000 C   0  0
   21.9602   10.0523    0.0000 C   0  0
   21.2342    9.6364    0.0000 C   0  0
   20.5082   10.0523    0.0000 C   0  0
   19.7822    9.6364    0.0000 C   0  0
   19.0562   10.0523    0.0000 C   0  0
   18.3302   10.0523    0.0000 C   0  0
   17.6042    9.6364    0.0000 C   0  0
   16.8782   10.0523    0.0000 C   0  0
   16.1522   10.0523    0.0000 C   0  0
   15.4262    9.6364    0.0000 C   0  0
   14.7002   10.0523    0.0000 C   0  0
   13.9742   10.0523    0.0000 C   0  0
   13.2482    9.6364    0.0000 C   0  0
   12.5222   10.0523    0.0000 C   0  0
   11.7962   10.0523    0.0000 C   0  0
   11.0702    9.6364    0.0000 C   0  0
   10.3442   10.0523    0.0000 C   0  0
    9.6182    9.6364    0.0000 C   0  0
    8.8922   10.0523    0.0000 C   0  0
    8.1662    9.6364    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012353

> <Synonyms>
LMGL03012353

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012353

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25033

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0972    7.3843    0.0000 C   0  0
   21.3766    6.9695    0.0000 C   0  0  1  0  0  0
   20.6564    7.3843    0.0000 C   0  0
   19.9359    6.9695    0.0000 O   0  0
   19.2156    7.3843    0.0000 C   0  0
   19.2156    8.2168    0.0000 O   0  0
   20.9603    6.2491    0.0000 O   0  0
   20.2400    5.8328    0.0000 C   0  0
   20.2400    5.0000    0.0000 O   0  0
   19.5197    6.2491    0.0000 C   0  0
   18.4953    6.9695    0.0000 C   0  0
   22.0972    8.2161    0.0000 O   0  0
   22.6853    8.8044    0.0000 C   0  0
   22.6853    9.6363    0.0000 C   0  0
   23.4058    8.3884    0.0000 O   0  0
   18.7938    5.8328    0.0000 C   0  0
   18.0678    6.2491    0.0000 C   0  0
   17.3418    5.8328    0.0000 C   0  0
   16.6159    6.2491    0.0000 C   0  0
   15.8899    5.8328    0.0000 C   0  0
   15.1639    6.2491    0.0000 C   0  0
   14.4379    5.8328    0.0000 C   0  0
   13.7119    6.2491    0.0000 C   0  0
   12.9859    5.8328    0.0000 C   0  0
   12.2599    6.2491    0.0000 C   0  0
   11.5339    5.8328    0.0000 C   0  0
   10.8079    6.2491    0.0000 C   0  0
   10.0819    5.8328    0.0000 C   0  0
    9.3559    6.2491    0.0000 C   0  0
    8.6300    5.8328    0.0000 C   0  0
    7.9040    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7694    7.3843    0.0000 C   0  0
   17.0434    6.9695    0.0000 C   0  0
   16.3174    7.3843    0.0000 C   0  0
   15.5914    6.9695    0.0000 C   0  0
   14.8654    7.3843    0.0000 C   0  0
   14.1394    6.9695    0.0000 C   0  0
   13.4134    6.9695    0.0000 C   0  0
   12.6874    7.3843    0.0000 C   0  0
   11.9614    6.9695    0.0000 C   0  0
   11.2355    6.9695    0.0000 C   0  0
   10.5095    7.3843    0.0000 C   0  0
    9.7835    6.9695    0.0000 C   0  0
    9.0575    6.9695    0.0000 C   0  0
    8.3315    7.3843    0.0000 C   0  0
    7.6055    6.9695    0.0000 C   0  0
    6.8795    7.3843    0.0000 C   0  0
    6.1535    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9600   10.0522    0.0000 C   0  0
   21.2340    9.6364    0.0000 C   0  0
   20.5080   10.0522    0.0000 C   0  0
   19.7820    9.6364    0.0000 C   0  0
   19.0560   10.0522    0.0000 C   0  0
   18.3300   10.0522    0.0000 C   0  0
   17.6040    9.6364    0.0000 C   0  0
   16.8780   10.0522    0.0000 C   0  0
   16.1520   10.0522    0.0000 C   0  0
   15.4260    9.6364    0.0000 C   0  0
   14.7000   10.0522    0.0000 C   0  0
   13.9741   10.0522    0.0000 C   0  0
   13.2481    9.6364    0.0000 C   0  0
   12.5221   10.0522    0.0000 C   0  0
   11.7961   10.0522    0.0000 C   0  0
   11.0701    9.6364    0.0000 C   0  0
   10.3441   10.0522    0.0000 C   0  0
    9.6181    9.6364    0.0000 C   0  0
    8.8921   10.0522    0.0000 C   0  0
    8.1661    9.6364    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012354

> <Synonyms>
LMGL03012354

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012354

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25034

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7040    7.3892    0.0000 C   0  0
   20.9820    6.9735    0.0000 C   0  0  1  0  0  0
   20.2602    7.3892    0.0000 C   0  0
   19.5382    6.9735    0.0000 O   0  0
   18.8165    7.3892    0.0000 C   0  0
   18.8165    8.2235    0.0000 O   0  0
   20.5648    6.2517    0.0000 O   0  0
   19.8429    5.8345    0.0000 C   0  0
   19.8429    5.0000    0.0000 O   0  0
   19.1212    6.2517    0.0000 C   0  0
   18.0946    6.9735    0.0000 C   0  0
   21.7040    8.2228    0.0000 O   0  0
   22.2933    8.8122    0.0000 C   0  0
   22.2933    9.6458    0.0000 C   0  0
   23.0153    8.3953    0.0000 O   0  0
   18.3938    5.8345    0.0000 C   0  0
   17.6663    6.2517    0.0000 C   0  0
   16.9388    5.8345    0.0000 C   0  0
   16.2114    6.2517    0.0000 C   0  0
   15.4839    5.8345    0.0000 C   0  0
   14.7564    6.2517    0.0000 C   0  0
   14.0289    5.8345    0.0000 C   0  0
   13.3014    6.2517    0.0000 C   0  0
   12.5739    5.8345    0.0000 C   0  0
   11.8464    6.2517    0.0000 C   0  0
   11.1190    5.8345    0.0000 C   0  0
   10.3915    6.2517    0.0000 C   0  0
    9.6640    5.8345    0.0000 C   0  0
    8.9365    6.2517    0.0000 C   0  0
    8.2090    5.8345    0.0000 C   0  0
    7.4815    6.2517    0.0000 C   0  0
    6.7540    5.8345    0.0000 C   0  0
    6.0266    6.2517    0.0000 C   0  0
    5.2991    5.8345    0.0000 C   0  0
   17.3673    7.3892    0.0000 C   0  0
   16.6398    6.9735    0.0000 C   0  0
   15.9123    7.3892    0.0000 C   0  0
   15.1848    7.3892    0.0000 C   0  0
   14.4573    6.9735    0.0000 C   0  0
   13.7298    7.3892    0.0000 C   0  0
   13.0023    7.3892    0.0000 C   0  0
   12.2749    6.9735    0.0000 C   0  0
   11.5474    7.3892    0.0000 C   0  0
   10.8199    7.3892    0.0000 C   0  0
   10.0924    6.9735    0.0000 C   0  0
    9.3649    7.3892    0.0000 C   0  0
    8.6374    7.3892    0.0000 C   0  0
    7.9099    6.9735    0.0000 C   0  0
    7.1825    7.3892    0.0000 C   0  0
    6.4550    6.9735    0.0000 C   0  0
    5.7275    7.3892    0.0000 C   0  0
    5.0000    6.9735    0.0000 C   0  0
   21.5665   10.0626    0.0000 C   0  0
   20.8390    9.6459    0.0000 C   0  0
   20.1115   10.0626    0.0000 C   0  0
   19.3840    9.6459    0.0000 C   0  0
   18.6565   10.0626    0.0000 C   0  0
   17.9290   10.0626    0.0000 C   0  0
   17.2016    9.6459    0.0000 C   0  0
   16.4741   10.0626    0.0000 C   0  0
   15.7466   10.0626    0.0000 C   0  0
   15.0191    9.6459    0.0000 C   0  0
   14.2916   10.0626    0.0000 C   0  0
   13.5641   10.0626    0.0000 C   0  0
   12.8366    9.6459    0.0000 C   0  0
   12.1092   10.0626    0.0000 C   0  0
   11.3817   10.0626    0.0000 C   0  0
   10.6542    9.6459    0.0000 C   0  0
    9.9267   10.0626    0.0000 C   0  0
    9.1992    9.6459    0.0000 C   0  0
    8.4717   10.0626    0.0000 C   0  0
    7.7442    9.6459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012355

> <Synonyms>
LMGL03012355

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012355

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25035

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9001    7.4172    0.0000 C   0  0
   21.1696    6.9967    0.0000 C   0  0  1  0  0  0
   20.4394    7.4172    0.0000 C   0  0
   19.7089    6.9967    0.0000 O   0  0
   18.9787    7.4172    0.0000 C   0  0
   18.9787    8.2613    0.0000 O   0  0
   20.7475    6.2664    0.0000 O   0  0
   20.0172    5.8443    0.0000 C   0  0
   20.0172    5.0000    0.0000 O   0  0
   19.2870    6.2664    0.0000 C   0  0
   18.2484    6.9967    0.0000 C   0  0
   21.9001    8.2606    0.0000 O   0  0
   22.4964    8.8570    0.0000 C   0  0
   22.4964    9.7003    0.0000 C   0  0
   23.2268    8.4352    0.0000 O   0  0
   18.5511    5.8443    0.0000 C   0  0
   17.8150    6.2664    0.0000 C   0  0
   17.0790    5.8443    0.0000 C   0  0
   16.3430    5.8443    0.0000 C   0  0
   15.6070    6.2664    0.0000 C   0  0
   14.8709    5.8443    0.0000 C   0  0
   14.1349    5.8443    0.0000 C   0  0
   13.3989    6.2664    0.0000 C   0  0
   12.6629    5.8443    0.0000 C   0  0
   11.9268    5.8443    0.0000 C   0  0
   11.1908    6.2664    0.0000 C   0  0
   10.4548    5.8443    0.0000 C   0  0
    9.7187    5.8443    0.0000 C   0  0
    8.9827    6.2664    0.0000 C   0  0
    8.2467    5.8443    0.0000 C   0  0
    7.5107    5.8443    0.0000 C   0  0
    6.7746    6.2664    0.0000 C   0  0
    6.0386    5.8443    0.0000 C   0  0
   17.5124    7.4172    0.0000 C   0  0
   16.7764    6.9967    0.0000 C   0  0
   16.0404    7.4172    0.0000 C   0  0
   15.3044    7.4172    0.0000 C   0  0
   14.5683    6.9967    0.0000 C   0  0
   13.8323    7.4172    0.0000 C   0  0
   13.0963    7.4172    0.0000 C   0  0
   12.3603    6.9967    0.0000 C   0  0
   11.6242    7.4172    0.0000 C   0  0
   10.8882    7.4172    0.0000 C   0  0
   10.1522    6.9967    0.0000 C   0  0
    9.4162    7.4172    0.0000 C   0  0
    8.6801    7.4172    0.0000 C   0  0
    7.9441    6.9967    0.0000 C   0  0
    7.2081    7.4172    0.0000 C   0  0
    6.4721    7.4172    0.0000 C   0  0
    5.7360    6.9967    0.0000 C   0  0
    5.0000    7.4172    0.0000 C   0  0
   21.7610   10.1220    0.0000 C   0  0
   21.0249    9.7004    0.0000 C   0  0
   20.2889   10.1220    0.0000 C   0  0
   19.5529    9.7004    0.0000 C   0  0
   18.8168   10.1220    0.0000 C   0  0
   18.0808   10.1220    0.0000 C   0  0
   17.3448    9.7004    0.0000 C   0  0
   16.6088   10.1220    0.0000 C   0  0
   15.8727   10.1220    0.0000 C   0  0
   15.1367    9.7004    0.0000 C   0  0
   14.4007   10.1220    0.0000 C   0  0
   13.6647   10.1220    0.0000 C   0  0
   12.9286    9.7004    0.0000 C   0  0
   12.1926   10.1220    0.0000 C   0  0
   11.4566   10.1220    0.0000 C   0  0
   10.7206    9.7004    0.0000 C   0  0
    9.9845   10.1220    0.0000 C   0  0
    9.2485    9.7004    0.0000 C   0  0
    8.5125   10.1220    0.0000 C   0  0
    7.7765    9.7004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012356

> <Synonyms>
LMGL03012356

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012356

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25036

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2674    7.4080    0.0000 C   0  0
   21.5397    6.9891    0.0000 C   0  0  1  0  0  0
   20.8122    7.4080    0.0000 C   0  0
   20.0845    6.9891    0.0000 O   0  0
   19.3571    7.4080    0.0000 C   0  0
   19.3571    8.2489    0.0000 O   0  0
   21.1192    6.2615    0.0000 O   0  0
   20.3917    5.8411    0.0000 C   0  0
   20.3917    5.0000    0.0000 O   0  0
   19.6643    6.2615    0.0000 C   0  0
   18.6296    6.9891    0.0000 C   0  0
   22.2674    8.2482    0.0000 O   0  0
   22.8614    8.8423    0.0000 C   0  0
   22.8614    9.6824    0.0000 C   0  0
   23.5890    8.4221    0.0000 O   0  0
   18.9311    5.8411    0.0000 C   0  0
   18.1979    6.2615    0.0000 C   0  0
   17.4647    5.8411    0.0000 C   0  0
   16.7315    6.2615    0.0000 C   0  0
   15.9983    5.8411    0.0000 C   0  0
   15.2650    5.8411    0.0000 C   0  0
   14.5318    6.2615    0.0000 C   0  0
   13.7986    5.8411    0.0000 C   0  0
   13.0654    5.8411    0.0000 C   0  0
   12.3322    6.2615    0.0000 C   0  0
   11.5990    5.8411    0.0000 C   0  0
   10.8657    5.8411    0.0000 C   0  0
   10.1325    6.2615    0.0000 C   0  0
    9.3993    5.8411    0.0000 C   0  0
    8.6661    5.8411    0.0000 C   0  0
    7.9329    6.2615    0.0000 C   0  0
    7.1997    5.8411    0.0000 C   0  0
    6.4664    5.8411    0.0000 C   0  0
    5.7332    6.2615    0.0000 C   0  0
    5.0000    5.8411    0.0000 C   0  0
   17.8965    7.4080    0.0000 C   0  0
   17.1633    6.9891    0.0000 C   0  0
   16.4300    7.4080    0.0000 C   0  0
   15.6968    6.9891    0.0000 C   0  0
   14.9636    7.4080    0.0000 C   0  0
   14.2304    6.9891    0.0000 C   0  0
   13.4972    7.4080    0.0000 C   0  0
   12.7640    7.4080    0.0000 C   0  0
   12.0307    6.9891    0.0000 C   0  0
   11.2975    7.4080    0.0000 C   0  0
   10.5643    7.4080    0.0000 C   0  0
    9.8311    6.9891    0.0000 C   0  0
    9.0979    7.4080    0.0000 C   0  0
    8.3647    6.9891    0.0000 C   0  0
    7.6314    7.4080    0.0000 C   0  0
    6.8982    6.9891    0.0000 C   0  0
   22.1288   10.1025    0.0000 C   0  0
   21.3956    9.6825    0.0000 C   0  0
   20.6623   10.1025    0.0000 C   0  0
   19.9291    9.6825    0.0000 C   0  0
   19.1959   10.1025    0.0000 C   0  0
   18.4627   10.1025    0.0000 C   0  0
   17.7295    9.6825    0.0000 C   0  0
   16.9963   10.1025    0.0000 C   0  0
   16.2630   10.1025    0.0000 C   0  0
   15.5298    9.6825    0.0000 C   0  0
   14.7966   10.1025    0.0000 C   0  0
   14.0634   10.1025    0.0000 C   0  0
   13.3302    9.6825    0.0000 C   0  0
   12.5969   10.1025    0.0000 C   0  0
   11.8637   10.1025    0.0000 C   0  0
   11.1305    9.6825    0.0000 C   0  0
   10.3973   10.1025    0.0000 C   0  0
    9.6641   10.1025    0.0000 C   0  0
    8.9309    9.6825    0.0000 C   0  0
    8.1976   10.1025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012357

> <Synonyms>
LMGL03012357

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012357

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25037

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2672    7.4080    0.0000 C   0  0
   21.5394    6.9890    0.0000 C   0  0  1  0  0  0
   20.8120    7.4080    0.0000 C   0  0
   20.0843    6.9890    0.0000 O   0  0
   19.3569    7.4080    0.0000 C   0  0
   19.3569    8.2488    0.0000 O   0  0
   21.1190    6.2615    0.0000 O   0  0
   20.3915    5.8411    0.0000 C   0  0
   20.3915    5.0000    0.0000 O   0  0
   19.6641    6.2615    0.0000 C   0  0
   18.6294    6.9890    0.0000 C   0  0
   22.2672    8.2481    0.0000 O   0  0
   22.8612    8.8422    0.0000 C   0  0
   22.8612    9.6823    0.0000 C   0  0
   23.5888    8.4220    0.0000 O   0  0
   18.9310    5.8411    0.0000 C   0  0
   18.1977    6.2615    0.0000 C   0  0
   17.4645    5.8411    0.0000 C   0  0
   16.7313    6.2615    0.0000 C   0  0
   15.9981    5.8411    0.0000 C   0  0
   15.2649    5.8411    0.0000 C   0  0
   14.5317    6.2615    0.0000 C   0  0
   13.7985    5.8411    0.0000 C   0  0
   13.0653    5.8411    0.0000 C   0  0
   12.3321    6.2615    0.0000 C   0  0
   11.5989    5.8411    0.0000 C   0  0
   10.8657    5.8411    0.0000 C   0  0
   10.1325    6.2615    0.0000 C   0  0
    9.3992    5.8411    0.0000 C   0  0
    8.6660    5.8411    0.0000 C   0  0
    7.9328    6.2615    0.0000 C   0  0
    7.1996    5.8411    0.0000 C   0  0
    6.4664    6.2615    0.0000 C   0  0
    5.7332    5.8411    0.0000 C   0  0
    5.0000    6.2615    0.0000 C   0  0
   17.8963    7.4080    0.0000 C   0  0
   17.1631    6.9890    0.0000 C   0  0
   16.4299    7.4080    0.0000 C   0  0
   15.6967    6.9890    0.0000 C   0  0
   14.9635    7.4080    0.0000 C   0  0
   14.2303    6.9890    0.0000 C   0  0
   13.4971    7.4080    0.0000 C   0  0
   12.7639    7.4080    0.0000 C   0  0
   12.0307    6.9890    0.0000 C   0  0
   11.2974    7.4080    0.0000 C   0  0
   10.5642    7.4080    0.0000 C   0  0
    9.8310    6.9890    0.0000 C   0  0
    9.0978    7.4080    0.0000 C   0  0
    8.3646    7.4080    0.0000 C   0  0
    7.6314    6.9890    0.0000 C   0  0
    6.8982    7.4080    0.0000 C   0  0
   22.1286   10.1024    0.0000 C   0  0
   21.3953    9.6825    0.0000 C   0  0
   20.6621   10.1024    0.0000 C   0  0
   19.9289    9.6825    0.0000 C   0  0
   19.1957   10.1024    0.0000 C   0  0
   18.4625   10.1024    0.0000 C   0  0
   17.7293    9.6825    0.0000 C   0  0
   16.9961   10.1024    0.0000 C   0  0
   16.2629   10.1024    0.0000 C   0  0
   15.5297    9.6825    0.0000 C   0  0
   14.7965   10.1024    0.0000 C   0  0
   14.0633   10.1024    0.0000 C   0  0
   13.3301    9.6825    0.0000 C   0  0
   12.5969   10.1024    0.0000 C   0  0
   11.8636   10.1024    0.0000 C   0  0
   11.1304    9.6825    0.0000 C   0  0
   10.3972   10.1024    0.0000 C   0  0
    9.6640   10.1024    0.0000 C   0  0
    8.9308    9.6825    0.0000 C   0  0
    8.1976   10.1024    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012358

> <Synonyms>
LMGL03012358

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012358

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25038

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1010    7.3848    0.0000 C   0  0
   21.3803    6.9699    0.0000 C   0  0  1  0  0  0
   20.6599    7.3848    0.0000 C   0  0
   19.9392    6.9699    0.0000 O   0  0
   19.2188    7.3848    0.0000 C   0  0
   19.2188    8.2176    0.0000 O   0  0
   20.9638    6.2494    0.0000 O   0  0
   20.2433    5.8330    0.0000 C   0  0
   20.2433    5.0000    0.0000 O   0  0
   19.5229    6.2494    0.0000 C   0  0
   18.4983    6.9699    0.0000 C   0  0
   22.1010    8.2169    0.0000 O   0  0
   22.6893    8.8052    0.0000 C   0  0
   22.6893    9.6373    0.0000 C   0  0
   23.4099    8.3891    0.0000 O   0  0
   18.7969    5.8330    0.0000 C   0  0
   18.0707    6.2494    0.0000 C   0  0
   17.3446    5.8330    0.0000 C   0  0
   16.6184    6.2494    0.0000 C   0  0
   15.8923    5.8330    0.0000 C   0  0
   15.1661    6.2494    0.0000 C   0  0
   14.4400    5.8330    0.0000 C   0  0
   13.7138    6.2494    0.0000 C   0  0
   12.9877    5.8330    0.0000 C   0  0
   12.2615    6.2494    0.0000 C   0  0
   11.5354    5.8330    0.0000 C   0  0
   10.8092    5.8330    0.0000 C   0  0
   10.0831    6.2494    0.0000 C   0  0
    9.3569    5.8330    0.0000 C   0  0
    8.6308    5.8330    0.0000 C   0  0
    7.9046    6.2494    0.0000 C   0  0
    7.1785    5.8330    0.0000 C   0  0
    6.4523    6.2494    0.0000 C   0  0
    5.7262    5.8330    0.0000 C   0  0
    5.0000    6.2494    0.0000 C   0  0
   17.7722    7.3848    0.0000 C   0  0
   17.0460    6.9699    0.0000 C   0  0
   16.3199    7.3848    0.0000 C   0  0
   15.5937    6.9699    0.0000 C   0  0
   14.8676    7.3848    0.0000 C   0  0
   14.1414    6.9699    0.0000 C   0  0
   13.4153    7.3848    0.0000 C   0  0
   12.6891    6.9699    0.0000 C   0  0
   11.9630    7.3848    0.0000 C   0  0
   11.2368    6.9699    0.0000 C   0  0
   10.5107    7.3848    0.0000 C   0  0
    9.7845    6.9699    0.0000 C   0  0
    9.0584    7.3848    0.0000 C   0  0
    8.3322    6.9699    0.0000 C   0  0
    7.6061    7.3848    0.0000 C   0  0
    6.8799    6.9699    0.0000 C   0  0
    6.1538    7.3848    0.0000 C   0  0
   21.9637   10.0533    0.0000 C   0  0
   21.2376    9.6374    0.0000 C   0  0
   20.5114   10.0533    0.0000 C   0  0
   19.7853    9.6374    0.0000 C   0  0
   19.0591   10.0533    0.0000 C   0  0
   18.3330   10.0533    0.0000 C   0  0
   17.6068    9.6374    0.0000 C   0  0
   16.8806   10.0533    0.0000 C   0  0
   16.1545   10.0533    0.0000 C   0  0
   15.4283    9.6374    0.0000 C   0  0
   14.7022   10.0533    0.0000 C   0  0
   13.9760   10.0533    0.0000 C   0  0
   13.2499    9.6374    0.0000 C   0  0
   12.5237   10.0533    0.0000 C   0  0
   11.7976   10.0533    0.0000 C   0  0
   11.0714    9.6374    0.0000 C   0  0
   10.3453   10.0533    0.0000 C   0  0
    9.6191   10.0533    0.0000 C   0  0
    8.8930    9.6374    0.0000 C   0  0
    8.1668   10.0533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012359

> <Synonyms>
LMGL03012359

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012359

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25039

> <Molecular_Formula>
C66H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1293    7.3888    0.0000 C   0  0
   21.4074    6.9732    0.0000 C   0  0  1  0  0  0
   20.6858    7.3888    0.0000 C   0  0
   19.9639    6.9732    0.0000 O   0  0
   19.2423    7.3888    0.0000 C   0  0
   19.2423    8.2229    0.0000 O   0  0
   20.9903    6.2515    0.0000 O   0  0
   20.2686    5.8343    0.0000 C   0  0
   20.2686    5.0000    0.0000 O   0  0
   19.5470    6.2515    0.0000 C   0  0
   18.5206    6.9732    0.0000 C   0  0
   22.1293    8.2222    0.0000 O   0  0
   22.7186    8.8115    0.0000 C   0  0
   22.7186    9.6450    0.0000 C   0  0
   23.4404    8.3947    0.0000 O   0  0
   18.8197    5.8343    0.0000 C   0  0
   18.0924    6.2515    0.0000 C   0  0
   17.3650    5.8343    0.0000 C   0  0
   16.6377    6.2515    0.0000 C   0  0
   15.9103    5.8343    0.0000 C   0  0
   15.1830    6.2515    0.0000 C   0  0
   14.4556    5.8343    0.0000 C   0  0
   13.7283    6.2515    0.0000 C   0  0
   13.0009    6.2515    0.0000 C   0  0
   12.2735    5.8343    0.0000 C   0  0
   11.5462    6.2515    0.0000 C   0  0
   10.8188    6.2515    0.0000 C   0  0
   10.0915    5.8343    0.0000 C   0  0
    9.3641    6.2515    0.0000 C   0  0
    8.6368    6.2515    0.0000 C   0  0
    7.9094    5.8343    0.0000 C   0  0
    7.1821    6.2515    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7274    6.2515    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7934    7.3888    0.0000 C   0  0
   17.0660    6.9732    0.0000 C   0  0
   16.3386    7.3888    0.0000 C   0  0
   15.6113    6.9732    0.0000 C   0  0
   14.8839    7.3888    0.0000 C   0  0
   14.1566    6.9732    0.0000 C   0  0
   13.4292    7.3888    0.0000 C   0  0
   12.7019    6.9732    0.0000 C   0  0
   11.9745    7.3888    0.0000 C   0  0
   11.2472    6.9732    0.0000 C   0  0
   10.5198    7.3888    0.0000 C   0  0
    9.7925    6.9732    0.0000 C   0  0
    9.0651    7.3888    0.0000 C   0  0
    8.3377    6.9732    0.0000 C   0  0
    7.6104    7.3888    0.0000 C   0  0
    6.8830    6.9732    0.0000 C   0  0
    6.1557    7.3888    0.0000 C   0  0
    5.4283    6.9732    0.0000 C   0  0
   21.9918   10.0617    0.0000 C   0  0
   21.2645    9.6451    0.0000 C   0  0
   20.5371   10.0617    0.0000 C   0  0
   19.8097    9.6451    0.0000 C   0  0
   19.0824   10.0617    0.0000 C   0  0
   18.3550   10.0617    0.0000 C   0  0
   17.6277    9.6451    0.0000 C   0  0
   16.9003   10.0617    0.0000 C   0  0
   16.1730   10.0617    0.0000 C   0  0
   15.4456    9.6451    0.0000 C   0  0
   14.7183   10.0617    0.0000 C   0  0
   13.9909   10.0617    0.0000 C   0  0
   13.2636    9.6451    0.0000 C   0  0
   12.5362   10.0617    0.0000 C   0  0
   11.8088   10.0617    0.0000 C   0  0
   11.0815    9.6451    0.0000 C   0  0
   10.3541   10.0617    0.0000 C   0  0
    9.6268   10.0617    0.0000 C   0  0
    8.8994    9.6451    0.0000 C   0  0
    8.1721   10.0617    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012360

> <Synonyms>
LMGL03012360

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012360

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25040

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0975    7.3843    0.0000 C   0  0
   21.3770    6.9695    0.0000 C   0  0  1  0  0  0
   20.6567    7.3843    0.0000 C   0  0
   19.9362    6.9695    0.0000 O   0  0
   19.2159    7.3843    0.0000 C   0  0
   19.2159    8.2169    0.0000 O   0  0
   20.9606    6.2491    0.0000 O   0  0
   20.2403    5.8328    0.0000 C   0  0
   20.2403    5.0000    0.0000 O   0  0
   19.5200    6.2491    0.0000 C   0  0
   18.4955    6.9695    0.0000 C   0  0
   22.0975    8.2162    0.0000 O   0  0
   22.6857    8.8045    0.0000 C   0  0
   22.6857    9.6364    0.0000 C   0  0
   23.4062    8.3884    0.0000 O   0  0
   18.7941    5.8328    0.0000 C   0  0
   18.0681    6.2491    0.0000 C   0  0
   17.3421    5.8328    0.0000 C   0  0
   16.6161    6.2491    0.0000 C   0  0
   15.8901    5.8328    0.0000 C   0  0
   15.1641    6.2491    0.0000 C   0  0
   14.4381    5.8328    0.0000 C   0  0
   13.7121    6.2491    0.0000 C   0  0
   12.9861    5.8328    0.0000 C   0  0
   12.2601    6.2491    0.0000 C   0  0
   11.5341    5.8328    0.0000 C   0  0
   10.8080    5.8328    0.0000 C   0  0
   10.0820    6.2491    0.0000 C   0  0
    9.3560    5.8328    0.0000 C   0  0
    8.6300    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7696    7.3843    0.0000 C   0  0
   17.0436    6.9695    0.0000 C   0  0
   16.3176    7.3843    0.0000 C   0  0
   15.5916    6.9695    0.0000 C   0  0
   14.8656    7.3843    0.0000 C   0  0
   14.1396    6.9695    0.0000 C   0  0
   13.4136    7.3843    0.0000 C   0  0
   12.6876    6.9695    0.0000 C   0  0
   11.9616    7.3843    0.0000 C   0  0
   11.2356    7.3843    0.0000 C   0  0
   10.5096    6.9695    0.0000 C   0  0
    9.7836    7.3843    0.0000 C   0  0
    9.0576    6.9695    0.0000 C   0  0
    8.3316    7.3843    0.0000 C   0  0
    7.6056    6.9695    0.0000 C   0  0
    6.8795    7.3843    0.0000 C   0  0
    6.1535    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9603   10.0523    0.0000 C   0  0
   21.2343    9.6365    0.0000 C   0  0
   20.5083   10.0523    0.0000 C   0  0
   19.7823    9.6365    0.0000 C   0  0
   19.0563   10.0523    0.0000 C   0  0
   18.3303   10.0523    0.0000 C   0  0
   17.6043    9.6365    0.0000 C   0  0
   16.8783   10.0523    0.0000 C   0  0
   16.1523   10.0523    0.0000 C   0  0
   15.4263    9.6365    0.0000 C   0  0
   14.7002   10.0523    0.0000 C   0  0
   13.9742   10.0523    0.0000 C   0  0
   13.2482    9.6365    0.0000 C   0  0
   12.5222   10.0523    0.0000 C   0  0
   11.7962   10.0523    0.0000 C   0  0
   11.0702    9.6365    0.0000 C   0  0
   10.3442   10.0523    0.0000 C   0  0
    9.6182   10.0523    0.0000 C   0  0
    8.8922    9.6365    0.0000 C   0  0
    8.1662   10.0523    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012361

> <Synonyms>
LMGL03012361

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012361

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25041

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0973    7.3843    0.0000 C   0  0
   21.3768    6.9695    0.0000 C   0  0  1  0  0  0
   20.6565    7.3843    0.0000 C   0  0
   19.9360    6.9695    0.0000 O   0  0
   19.2157    7.3843    0.0000 C   0  0
   19.2157    8.2169    0.0000 O   0  0
   20.9604    6.2491    0.0000 O   0  0
   20.2401    5.8328    0.0000 C   0  0
   20.2401    5.0000    0.0000 O   0  0
   19.5198    6.2491    0.0000 C   0  0
   18.4954    6.9695    0.0000 C   0  0
   22.0973    8.2162    0.0000 O   0  0
   22.6855    8.8044    0.0000 C   0  0
   22.6855    9.6363    0.0000 C   0  0
   23.4059    8.3884    0.0000 O   0  0
   18.7939    5.8328    0.0000 C   0  0
   18.0679    6.2491    0.0000 C   0  0
   17.3419    5.8328    0.0000 C   0  0
   16.6159    6.2491    0.0000 C   0  0
   15.8900    5.8328    0.0000 C   0  0
   15.1640    6.2491    0.0000 C   0  0
   14.4380    5.8328    0.0000 C   0  0
   13.7120    6.2491    0.0000 C   0  0
   12.9860    5.8328    0.0000 C   0  0
   12.2600    6.2491    0.0000 C   0  0
   11.5340    5.8328    0.0000 C   0  0
   10.8080    6.2491    0.0000 C   0  0
   10.0820    5.8328    0.0000 C   0  0
    9.3560    6.2491    0.0000 C   0  0
    8.6300    5.8328    0.0000 C   0  0
    7.9040    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7695    7.3843    0.0000 C   0  0
   17.0435    6.9695    0.0000 C   0  0
   16.3175    7.3843    0.0000 C   0  0
   15.5915    6.9695    0.0000 C   0  0
   14.8655    7.3843    0.0000 C   0  0
   14.1395    6.9695    0.0000 C   0  0
   13.4135    7.3843    0.0000 C   0  0
   12.6875    6.9695    0.0000 C   0  0
   11.9615    7.3843    0.0000 C   0  0
   11.2355    7.3843    0.0000 C   0  0
   10.5095    6.9695    0.0000 C   0  0
    9.7835    7.3843    0.0000 C   0  0
    9.0575    7.3843    0.0000 C   0  0
    8.3315    6.9695    0.0000 C   0  0
    7.6055    7.3843    0.0000 C   0  0
    6.8795    6.9695    0.0000 C   0  0
    6.1535    7.3843    0.0000 C   0  0
    5.4275    6.9695    0.0000 C   0  0
   21.9601   10.0522    0.0000 C   0  0
   21.2341    9.6364    0.0000 C   0  0
   20.5081   10.0522    0.0000 C   0  0
   19.7821    9.6364    0.0000 C   0  0
   19.0561   10.0522    0.0000 C   0  0
   18.3301   10.0522    0.0000 C   0  0
   17.6041    9.6364    0.0000 C   0  0
   16.8781   10.0522    0.0000 C   0  0
   16.1521   10.0522    0.0000 C   0  0
   15.4261    9.6364    0.0000 C   0  0
   14.7001   10.0522    0.0000 C   0  0
   13.9741   10.0522    0.0000 C   0  0
   13.2481    9.6364    0.0000 C   0  0
   12.5221   10.0522    0.0000 C   0  0
   11.7961   10.0522    0.0000 C   0  0
   11.0701    9.6364    0.0000 C   0  0
   10.3441   10.0522    0.0000 C   0  0
    9.6181   10.0522    0.0000 C   0  0
    8.8921    9.6364    0.0000 C   0  0
    8.1662   10.0522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012362

> <Synonyms>
LMGL03012362

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012362

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25042

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7041    7.3892    0.0000 C   0  0
   20.9821    6.9735    0.0000 C   0  0  1  0  0  0
   20.2604    7.3892    0.0000 C   0  0
   19.5383    6.9735    0.0000 O   0  0
   18.8166    7.3892    0.0000 C   0  0
   18.8166    8.2235    0.0000 O   0  0
   20.5649    6.2517    0.0000 O   0  0
   19.8431    5.8345    0.0000 C   0  0
   19.8431    5.0000    0.0000 O   0  0
   19.1213    6.2517    0.0000 C   0  0
   18.0948    6.9735    0.0000 C   0  0
   21.7041    8.2228    0.0000 O   0  0
   22.2935    8.8123    0.0000 C   0  0
   22.2935    9.6458    0.0000 C   0  0
   23.0154    8.3954    0.0000 O   0  0
   18.3939    5.8345    0.0000 C   0  0
   17.6664    6.2517    0.0000 C   0  0
   16.9389    5.8345    0.0000 C   0  0
   16.2115    6.2517    0.0000 C   0  0
   15.4840    5.8345    0.0000 C   0  0
   14.7565    6.2517    0.0000 C   0  0
   14.0290    5.8345    0.0000 C   0  0
   13.3015    6.2517    0.0000 C   0  0
   12.5740    5.8345    0.0000 C   0  0
   11.8465    6.2517    0.0000 C   0  0
   11.1190    5.8345    0.0000 C   0  0
   10.3915    6.2517    0.0000 C   0  0
    9.6640    5.8345    0.0000 C   0  0
    8.9365    6.2517    0.0000 C   0  0
    8.2090    5.8345    0.0000 C   0  0
    7.4816    6.2517    0.0000 C   0  0
    6.7541    5.8345    0.0000 C   0  0
    6.0266    6.2517    0.0000 C   0  0
    5.2991    5.8345    0.0000 C   0  0
   17.3674    7.3892    0.0000 C   0  0
   16.6399    6.9735    0.0000 C   0  0
   15.9124    7.3892    0.0000 C   0  0
   15.1849    6.9735    0.0000 C   0  0
   14.4574    7.3892    0.0000 C   0  0
   13.7299    6.9735    0.0000 C   0  0
   13.0024    6.9735    0.0000 C   0  0
   12.2749    7.3892    0.0000 C   0  0
   11.5474    6.9735    0.0000 C   0  0
   10.8199    6.9735    0.0000 C   0  0
   10.0924    7.3892    0.0000 C   0  0
    9.3650    6.9735    0.0000 C   0  0
    8.6375    6.9735    0.0000 C   0  0
    7.9100    7.3892    0.0000 C   0  0
    7.1825    6.9735    0.0000 C   0  0
    6.4550    7.3892    0.0000 C   0  0
    5.7275    6.9735    0.0000 C   0  0
    5.0000    7.3892    0.0000 C   0  0
   21.5666   10.0626    0.0000 C   0  0
   20.8391    9.6459    0.0000 C   0  0
   20.1116   10.0626    0.0000 C   0  0
   19.3841    9.6459    0.0000 C   0  0
   18.6566   10.0626    0.0000 C   0  0
   17.9291   10.0626    0.0000 C   0  0
   17.2017    9.6459    0.0000 C   0  0
   16.4742   10.0626    0.0000 C   0  0
   15.7467   10.0626    0.0000 C   0  0
   15.0192    9.6459    0.0000 C   0  0
   14.2917   10.0626    0.0000 C   0  0
   13.5642   10.0626    0.0000 C   0  0
   12.8367    9.6459    0.0000 C   0  0
   12.1092   10.0626    0.0000 C   0  0
   11.3817   10.0626    0.0000 C   0  0
   10.6542    9.6459    0.0000 C   0  0
    9.9267   10.0626    0.0000 C   0  0
    9.1992   10.0626    0.0000 C   0  0
    8.4718    9.6459    0.0000 C   0  0
    7.7443   10.0626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012363

> <Synonyms>
LMGL03012363

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012363

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25043

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9002    7.4173    0.0000 C   0  0
   21.1697    6.9967    0.0000 C   0  0  1  0  0  0
   20.4395    7.4173    0.0000 C   0  0
   19.7090    6.9967    0.0000 O   0  0
   18.9788    7.4173    0.0000 C   0  0
   18.9788    8.2613    0.0000 O   0  0
   20.7476    6.2664    0.0000 O   0  0
   20.0173    5.8443    0.0000 C   0  0
   20.0173    5.0000    0.0000 O   0  0
   19.2871    6.2664    0.0000 C   0  0
   18.2485    6.9967    0.0000 C   0  0
   21.9002    8.2606    0.0000 O   0  0
   22.4965    8.8570    0.0000 C   0  0
   22.4965    9.7004    0.0000 C   0  0
   23.2269    8.4352    0.0000 O   0  0
   18.5512    5.8443    0.0000 C   0  0
   17.8151    6.2664    0.0000 C   0  0
   17.0791    5.8443    0.0000 C   0  0
   16.3431    5.8443    0.0000 C   0  0
   15.6070    6.2664    0.0000 C   0  0
   14.8710    5.8443    0.0000 C   0  0
   14.1350    5.8443    0.0000 C   0  0
   13.3990    6.2664    0.0000 C   0  0
   12.6629    5.8443    0.0000 C   0  0
   11.9269    5.8443    0.0000 C   0  0
   11.1909    6.2664    0.0000 C   0  0
   10.4548    5.8443    0.0000 C   0  0
    9.7188    5.8443    0.0000 C   0  0
    8.9828    6.2664    0.0000 C   0  0
    8.2467    5.8443    0.0000 C   0  0
    7.5107    5.8443    0.0000 C   0  0
    6.7747    6.2664    0.0000 C   0  0
    6.0386    5.8443    0.0000 C   0  0
   17.5126    7.4173    0.0000 C   0  0
   16.7765    6.9967    0.0000 C   0  0
   16.0405    7.4173    0.0000 C   0  0
   15.3045    7.4173    0.0000 C   0  0
   14.5684    6.9967    0.0000 C   0  0
   13.8324    7.4173    0.0000 C   0  0
   13.0964    7.4173    0.0000 C   0  0
   12.3603    6.9967    0.0000 C   0  0
   11.6243    7.4173    0.0000 C   0  0
   10.8883    7.4173    0.0000 C   0  0
   10.1522    6.9967    0.0000 C   0  0
    9.4162    7.4173    0.0000 C   0  0
    8.6802    7.4173    0.0000 C   0  0
    7.9441    6.9967    0.0000 C   0  0
    7.2081    7.4173    0.0000 C   0  0
    6.4721    6.9967    0.0000 C   0  0
    5.7360    7.4173    0.0000 C   0  0
    5.0000    6.9967    0.0000 C   0  0
   21.7611   10.1221    0.0000 C   0  0
   21.0251    9.7005    0.0000 C   0  0
   20.2890   10.1221    0.0000 C   0  0
   19.5530    9.7005    0.0000 C   0  0
   18.8170   10.1221    0.0000 C   0  0
   18.0809   10.1221    0.0000 C   0  0
   17.3449    9.7005    0.0000 C   0  0
   16.6089   10.1221    0.0000 C   0  0
   15.8728   10.1221    0.0000 C   0  0
   15.1368    9.7005    0.0000 C   0  0
   14.4008   10.1221    0.0000 C   0  0
   13.6647   10.1221    0.0000 C   0  0
   12.9287    9.7005    0.0000 C   0  0
   12.1927   10.1221    0.0000 C   0  0
   11.4566   10.1221    0.0000 C   0  0
   10.7206    9.7005    0.0000 C   0  0
    9.9846   10.1221    0.0000 C   0  0
    9.2485   10.1221    0.0000 C   0  0
    8.5125    9.7005    0.0000 C   0  0
    7.7765   10.1221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012364

> <Synonyms>
LMGL03012364

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012364

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25044

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2677    7.4081    0.0000 C   0  0
   21.5400    6.9891    0.0000 C   0  0  1  0  0  0
   20.8126    7.4081    0.0000 C   0  0
   20.0849    6.9891    0.0000 O   0  0
   19.3574    7.4081    0.0000 C   0  0
   19.3574    8.2489    0.0000 O   0  0
   21.1195    6.2616    0.0000 O   0  0
   20.3920    5.8411    0.0000 C   0  0
   20.3920    5.0000    0.0000 O   0  0
   19.6646    6.2616    0.0000 C   0  0
   18.6299    6.9891    0.0000 C   0  0
   22.2677    8.2482    0.0000 O   0  0
   22.8618    8.8423    0.0000 C   0  0
   22.8618    9.6825    0.0000 C   0  0
   23.5894    8.4222    0.0000 O   0  0
   18.9314    5.8411    0.0000 C   0  0
   18.1982    6.2616    0.0000 C   0  0
   17.4650    6.2616    0.0000 C   0  0
   16.7317    5.8411    0.0000 C   0  0
   15.9985    6.2616    0.0000 C   0  0
   15.2653    6.2616    0.0000 C   0  0
   14.5320    5.8411    0.0000 C   0  0
   13.7988    6.2616    0.0000 C   0  0
   13.0656    6.2616    0.0000 C   0  0
   12.3323    5.8411    0.0000 C   0  0
   11.5991    6.2616    0.0000 C   0  0
   10.8659    6.2616    0.0000 C   0  0
   10.1326    5.8411    0.0000 C   0  0
    9.3994    6.2616    0.0000 C   0  0
    8.6662    6.2616    0.0000 C   0  0
    7.9329    5.8411    0.0000 C   0  0
    7.1997    6.2616    0.0000 C   0  0
    6.4665    6.2616    0.0000 C   0  0
    5.7332    5.8411    0.0000 C   0  0
    5.0000    6.2616    0.0000 C   0  0
   17.8968    7.4081    0.0000 C   0  0
   17.1635    6.9891    0.0000 C   0  0
   16.4303    7.4081    0.0000 C   0  0
   15.6971    6.9891    0.0000 C   0  0
   14.9638    7.4081    0.0000 C   0  0
   14.2306    6.9891    0.0000 C   0  0
   13.4974    7.4081    0.0000 C   0  0
   12.7641    6.9891    0.0000 C   0  0
   12.0309    7.4081    0.0000 C   0  0
   11.2977    6.9891    0.0000 C   0  0
   10.5644    7.4081    0.0000 C   0  0
    9.8312    6.9891    0.0000 C   0  0
    9.0980    7.4081    0.0000 C   0  0
    8.3647    6.9891    0.0000 C   0  0
    7.6315    7.4081    0.0000 C   0  0
    6.8983    6.9891    0.0000 C   0  0
   22.1291   10.1026    0.0000 C   0  0
   21.3959    9.6826    0.0000 C   0  0
   20.6627    9.6826    0.0000 C   0  0
   19.9294   10.1026    0.0000 C   0  0
   19.1962    9.6826    0.0000 C   0  0
   18.4630    9.6826    0.0000 C   0  0
   17.7297   10.1026    0.0000 C   0  0
   16.9965    9.6826    0.0000 C   0  0
   16.2633    9.6826    0.0000 C   0  0
   15.5300   10.1026    0.0000 C   0  0
   14.7968    9.6826    0.0000 C   0  0
   14.0636    9.6826    0.0000 C   0  0
   13.3303   10.1026    0.0000 C   0  0
   12.5971    9.6826    0.0000 C   0  0
   11.8639    9.6826    0.0000 C   0  0
   11.1306   10.1026    0.0000 C   0  0
   10.3974    9.6826    0.0000 C   0  0
    9.6642    9.6826    0.0000 C   0  0
    8.9309   10.1026    0.0000 C   0  0
    8.1977    9.6826    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012365

> <Synonyms>
LMGL03012365

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012365

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25045

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2675    7.4080    0.0000 C   0  0
   21.5398    6.9891    0.0000 C   0  0  1  0  0  0
   20.8124    7.4080    0.0000 C   0  0
   20.0847    6.9891    0.0000 O   0  0
   19.3572    7.4080    0.0000 C   0  0
   19.3572    8.2489    0.0000 O   0  0
   21.1193    6.2616    0.0000 O   0  0
   20.3918    5.8411    0.0000 C   0  0
   20.3918    5.0000    0.0000 O   0  0
   19.6644    6.2616    0.0000 C   0  0
   18.6297    6.9891    0.0000 C   0  0
   22.2675    8.2482    0.0000 O   0  0
   22.8615    8.8423    0.0000 C   0  0
   22.8615    9.6824    0.0000 C   0  0
   23.5892    8.4221    0.0000 O   0  0
   18.9313    5.8411    0.0000 C   0  0
   18.1980    6.2616    0.0000 C   0  0
   17.4648    5.8411    0.0000 C   0  0
   16.7316    6.2616    0.0000 C   0  0
   15.9984    5.8411    0.0000 C   0  0
   15.2651    5.8411    0.0000 C   0  0
   14.5319    6.2616    0.0000 C   0  0
   13.7987    5.8411    0.0000 C   0  0
   13.0655    5.8411    0.0000 C   0  0
   12.3322    6.2616    0.0000 C   0  0
   11.5990    5.8411    0.0000 C   0  0
   10.8658    5.8411    0.0000 C   0  0
   10.1326    6.2616    0.0000 C   0  0
    9.3993    5.8411    0.0000 C   0  0
    8.6661    5.8411    0.0000 C   0  0
    7.9329    6.2616    0.0000 C   0  0
    7.1997    5.8411    0.0000 C   0  0
    6.4664    5.8411    0.0000 C   0  0
    5.7332    6.2616    0.0000 C   0  0
    5.0000    5.8411    0.0000 C   0  0
   17.8966    7.4080    0.0000 C   0  0
   17.1634    6.9891    0.0000 C   0  0
   16.4301    7.4080    0.0000 C   0  0
   15.6969    6.9891    0.0000 C   0  0
   14.9637    7.4080    0.0000 C   0  0
   14.2305    6.9891    0.0000 C   0  0
   13.4973    7.4080    0.0000 C   0  0
   12.7640    7.4080    0.0000 C   0  0
   12.0308    6.9891    0.0000 C   0  0
   11.2976    7.4080    0.0000 C   0  0
   10.5644    6.9891    0.0000 C   0  0
    9.8311    7.4080    0.0000 C   0  0
    9.0979    6.9891    0.0000 C   0  0
    8.3647    7.4080    0.0000 C   0  0
    7.6315    6.9891    0.0000 C   0  0
    6.8982    7.4080    0.0000 C   0  0
   22.1289   10.1025    0.0000 C   0  0
   21.3957    9.6826    0.0000 C   0  0
   20.6625    9.6826    0.0000 C   0  0
   19.9293   10.1025    0.0000 C   0  0
   19.1960    9.6826    0.0000 C   0  0
   18.4628    9.6826    0.0000 C   0  0
   17.7296   10.1025    0.0000 C   0  0
   16.9964    9.6826    0.0000 C   0  0
   16.2631    9.6826    0.0000 C   0  0
   15.5299   10.1025    0.0000 C   0  0
   14.7967    9.6826    0.0000 C   0  0
   14.0635    9.6826    0.0000 C   0  0
   13.3302   10.1025    0.0000 C   0  0
   12.5970    9.6826    0.0000 C   0  0
   11.8638    9.6826    0.0000 C   0  0
   11.1306   10.1025    0.0000 C   0  0
   10.3973    9.6826    0.0000 C   0  0
    9.6641    9.6826    0.0000 C   0  0
    8.9309   10.1025    0.0000 C   0  0
    8.1977    9.6826    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012366

> <Synonyms>
LMGL03012366

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012366

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25046

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2673    7.4080    0.0000 C   0  0
   21.5396    6.9890    0.0000 C   0  0  1  0  0  0
   20.8122    7.4080    0.0000 C   0  0
   20.0845    6.9890    0.0000 O   0  0
   19.3571    7.4080    0.0000 C   0  0
   19.3571    8.2489    0.0000 O   0  0
   21.1191    6.2615    0.0000 O   0  0
   20.3916    5.8411    0.0000 C   0  0
   20.3916    5.0000    0.0000 O   0  0
   19.6642    6.2615    0.0000 C   0  0
   18.6295    6.9890    0.0000 C   0  0
   22.2673    8.2481    0.0000 O   0  0
   22.8613    8.8422    0.0000 C   0  0
   22.8613    9.6824    0.0000 C   0  0
   23.5889    8.4221    0.0000 O   0  0
   18.9311    5.8411    0.0000 C   0  0
   18.1979    6.2615    0.0000 C   0  0
   17.4646    5.8411    0.0000 C   0  0
   16.7314    6.2615    0.0000 C   0  0
   15.9982    5.8411    0.0000 C   0  0
   15.2650    5.8411    0.0000 C   0  0
   14.5318    6.2615    0.0000 C   0  0
   13.7986    5.8411    0.0000 C   0  0
   13.0654    5.8411    0.0000 C   0  0
   12.3321    6.2615    0.0000 C   0  0
   11.5989    5.8411    0.0000 C   0  0
   10.8657    5.8411    0.0000 C   0  0
   10.1325    6.2615    0.0000 C   0  0
    9.3993    5.8411    0.0000 C   0  0
    8.6661    5.8411    0.0000 C   0  0
    7.9329    6.2615    0.0000 C   0  0
    7.1996    5.8411    0.0000 C   0  0
    6.4664    6.2615    0.0000 C   0  0
    5.7332    5.8411    0.0000 C   0  0
    5.0000    6.2615    0.0000 C   0  0
   17.8964    7.4080    0.0000 C   0  0
   17.1632    6.9890    0.0000 C   0  0
   16.4300    7.4080    0.0000 C   0  0
   15.6968    6.9890    0.0000 C   0  0
   14.9636    7.4080    0.0000 C   0  0
   14.2304    6.9890    0.0000 C   0  0
   13.4971    7.4080    0.0000 C   0  0
   12.7639    7.4080    0.0000 C   0  0
   12.0307    6.9890    0.0000 C   0  0
   11.2975    7.4080    0.0000 C   0  0
   10.5643    7.4080    0.0000 C   0  0
    9.8311    6.9890    0.0000 C   0  0
    9.0979    7.4080    0.0000 C   0  0
    8.3646    6.9890    0.0000 C   0  0
    7.6314    7.4080    0.0000 C   0  0
    6.8982    6.9890    0.0000 C   0  0
   22.1287   10.1025    0.0000 C   0  0
   21.3955    9.6825    0.0000 C   0  0
   20.6623    9.6825    0.0000 C   0  0
   19.9291   10.1025    0.0000 C   0  0
   19.1958    9.6825    0.0000 C   0  0
   18.4626    9.6825    0.0000 C   0  0
   17.7294   10.1025    0.0000 C   0  0
   16.9962    9.6825    0.0000 C   0  0
   16.2630    9.6825    0.0000 C   0  0
   15.5298   10.1025    0.0000 C   0  0
   14.7966    9.6825    0.0000 C   0  0
   14.0633    9.6825    0.0000 C   0  0
   13.3301   10.1025    0.0000 C   0  0
   12.5969    9.6825    0.0000 C   0  0
   11.8637    9.6825    0.0000 C   0  0
   11.1305   10.1025    0.0000 C   0  0
   10.3973    9.6825    0.0000 C   0  0
    9.6641    9.6825    0.0000 C   0  0
    8.9308   10.1025    0.0000 C   0  0
    8.1976    9.6825    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012367

> <Synonyms>
LMGL03012367

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012367

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25047

> <Molecular_Formula>
C65H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
978.76764

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.2341    7.4034    0.0000 C   0  0
   21.5078    6.9852    0.0000 C   0  0  1  0  0  0
   20.7818    7.4034    0.0000 C   0  0
   20.0555    6.9852    0.0000 O   0  0
   19.3295    7.4034    0.0000 C   0  0
   19.3295    8.2426    0.0000 O   0  0
   21.0881    6.2591    0.0000 O   0  0
   20.3620    5.8394    0.0000 C   0  0
   20.3620    5.0000    0.0000 O   0  0
   19.6360    6.2591    0.0000 C   0  0
   18.6034    6.9852    0.0000 C   0  0
   22.2341    8.2419    0.0000 O   0  0
   22.8270    8.8349    0.0000 C   0  0
   22.8270    9.6734    0.0000 C   0  0
   23.5532    8.4155    0.0000 O   0  0
   18.9043    5.8394    0.0000 C   0  0
   18.1725    6.2591    0.0000 C   0  0
   17.4407    5.8394    0.0000 C   0  0
   16.7089    6.2591    0.0000 C   0  0
   15.9771    5.8394    0.0000 C   0  0
   15.2453    6.2591    0.0000 C   0  0
   14.5135    5.8394    0.0000 C   0  0
   13.7817    6.2591    0.0000 C   0  0
   13.0499    5.8394    0.0000 C   0  0
   12.3181    6.2591    0.0000 C   0  0
   11.5863    5.8394    0.0000 C   0  0
   10.8544    5.8394    0.0000 C   0  0
   10.1226    6.2591    0.0000 C   0  0
    9.3908    5.8394    0.0000 C   0  0
    8.6590    5.8394    0.0000 C   0  0
    7.9272    6.2591    0.0000 C   0  0
    7.1954    5.8394    0.0000 C   0  0
    6.4636    6.2591    0.0000 C   0  0
    5.7318    5.8394    0.0000 C   0  0
    5.0000    6.2591    0.0000 C   0  0
   17.8716    7.4034    0.0000 C   0  0
   17.1398    6.9852    0.0000 C   0  0
   16.4080    7.4034    0.0000 C   0  0
   15.6762    6.9852    0.0000 C   0  0
   14.9444    7.4034    0.0000 C   0  0
   14.2126    6.9852    0.0000 C   0  0
   13.4808    7.4034    0.0000 C   0  0
   12.7490    7.4034    0.0000 C   0  0
   12.0172    6.9852    0.0000 C   0  0
   11.2854    7.4034    0.0000 C   0  0
   10.5536    7.4034    0.0000 C   0  0
    9.8218    6.9852    0.0000 C   0  0
    9.0900    7.4034    0.0000 C   0  0
    8.3582    7.4034    0.0000 C   0  0
    7.6264    6.9852    0.0000 C   0  0
    6.8946    7.4034    0.0000 C   0  0
   22.0958   10.0927    0.0000 C   0  0
   21.3640    9.6735    0.0000 C   0  0
   20.6322    9.6735    0.0000 C   0  0
   19.9004   10.0927    0.0000 C   0  0
   19.1686    9.6735    0.0000 C   0  0
   18.4368    9.6735    0.0000 C   0  0
   17.7050   10.0927    0.0000 C   0  0
   16.9732    9.6735    0.0000 C   0  0
   16.2413    9.6735    0.0000 C   0  0
   15.5095   10.0927    0.0000 C   0  0
   14.7777    9.6735    0.0000 C   0  0
   14.0459    9.6735    0.0000 C   0  0
   13.3141   10.0927    0.0000 C   0  0
   12.5823    9.6735    0.0000 C   0  0
   11.8505    9.6735    0.0000 C   0  0
   11.1187   10.0927    0.0000 C   0  0
   10.3869    9.6735    0.0000 C   0  0
    9.6551    9.6735    0.0000 C   0  0
    8.9233   10.0927    0.0000 C   0  0
    8.1915    9.6735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012368

> <Synonyms>
LMGL03012368

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012368

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25048

> <Molecular_Formula>
C65H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.78329

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1650    7.3937    0.0000 C   0  0
   21.4416    6.9773    0.0000 C   0  0  1  0  0  0
   20.7185    7.3937    0.0000 C   0  0
   19.9951    6.9773    0.0000 O   0  0
   19.2720    7.3937    0.0000 C   0  0
   19.2720    8.2296    0.0000 O   0  0
   21.0236    6.2541    0.0000 O   0  0
   20.3004    5.8361    0.0000 C   0  0
   20.3004    5.0000    0.0000 O   0  0
   19.5773    6.2541    0.0000 C   0  0
   18.5488    6.9773    0.0000 C   0  0
   22.1650    8.2289    0.0000 O   0  0
   22.7555    8.8195    0.0000 C   0  0
   22.7555    9.6547    0.0000 C   0  0
   23.4788    8.4018    0.0000 O   0  0
   18.8485    5.8361    0.0000 C   0  0
   18.1197    6.2541    0.0000 C   0  0
   17.3908    5.8361    0.0000 C   0  0
   16.6619    6.2541    0.0000 C   0  0
   15.9331    5.8361    0.0000 C   0  0
   15.2042    6.2541    0.0000 C   0  0
   14.4753    5.8361    0.0000 C   0  0
   13.7465    6.2541    0.0000 C   0  0
   13.0176    6.2541    0.0000 C   0  0
   12.2887    5.8361    0.0000 C   0  0
   11.5598    6.2541    0.0000 C   0  0
   10.8310    6.2541    0.0000 C   0  0
   10.1021    5.8361    0.0000 C   0  0
    9.3732    6.2541    0.0000 C   0  0
    8.6444    6.2541    0.0000 C   0  0
    7.9155    5.8361    0.0000 C   0  0
    7.1866    6.2541    0.0000 C   0  0
    6.4577    5.8361    0.0000 C   0  0
    5.7289    6.2541    0.0000 C   0  0
    5.0000    5.8361    0.0000 C   0  0
   17.8200    7.3937    0.0000 C   0  0
   17.0912    6.9773    0.0000 C   0  0
   16.3623    7.3937    0.0000 C   0  0
   15.6334    6.9773    0.0000 C   0  0
   14.9045    7.3937    0.0000 C   0  0
   14.1757    6.9773    0.0000 C   0  0
   13.4468    7.3937    0.0000 C   0  0
   12.7179    6.9773    0.0000 C   0  0
   11.9891    7.3937    0.0000 C   0  0
   11.2602    6.9773    0.0000 C   0  0
   10.5313    7.3937    0.0000 C   0  0
    9.8025    6.9773    0.0000 C   0  0
    9.0736    7.3937    0.0000 C   0  0
    8.3447    6.9773    0.0000 C   0  0
    7.6158    7.3937    0.0000 C   0  0
    6.8870    6.9773    0.0000 C   0  0
    6.1581    7.3937    0.0000 C   0  0
   22.0272   10.0722    0.0000 C   0  0
   21.2984    9.6548    0.0000 C   0  0
   20.5695    9.6548    0.0000 C   0  0
   19.8406   10.0722    0.0000 C   0  0
   19.1118    9.6548    0.0000 C   0  0
   18.3829    9.6548    0.0000 C   0  0
   17.6540   10.0722    0.0000 C   0  0
   16.9251    9.6548    0.0000 C   0  0
   16.1963    9.6548    0.0000 C   0  0
   15.4674   10.0722    0.0000 C   0  0
   14.7385    9.6548    0.0000 C   0  0
   14.0097    9.6548    0.0000 C   0  0
   13.2808   10.0722    0.0000 C   0  0
   12.5519    9.6548    0.0000 C   0  0
   11.8230    9.6548    0.0000 C   0  0
   11.0942   10.0722    0.0000 C   0  0
   10.3653    9.6548    0.0000 C   0  0
    9.6364    9.6548    0.0000 C   0  0
    8.9076   10.0722    0.0000 C   0  0
    8.1787    9.6548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012369

> <Synonyms>
LMGL03012369

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012369

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25049

> <Molecular_Formula>
C66H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0977    7.3843    0.0000 C   0  0
   21.3771    6.9695    0.0000 C   0  0  1  0  0  0
   20.6569    7.3843    0.0000 C   0  0
   19.9363    6.9695    0.0000 O   0  0
   19.2160    7.3843    0.0000 C   0  0
   19.2160    8.2169    0.0000 O   0  0
   20.9608    6.2491    0.0000 O   0  0
   20.2404    5.8328    0.0000 C   0  0
   20.2404    5.0000    0.0000 O   0  0
   19.5201    6.2491    0.0000 C   0  0
   18.4957    6.9695    0.0000 C   0  0
   22.0977    8.2162    0.0000 O   0  0
   22.6859    8.8045    0.0000 C   0  0
   22.6859    9.6364    0.0000 C   0  0
   23.4063    8.3885    0.0000 O   0  0
   18.7942    5.8328    0.0000 C   0  0
   18.0682    6.2491    0.0000 C   0  0
   17.3422    5.8328    0.0000 C   0  0
   16.6162    6.2491    0.0000 C   0  0
   15.8902    5.8328    0.0000 C   0  0
   15.1642    6.2491    0.0000 C   0  0
   14.4382    5.8328    0.0000 C   0  0
   13.7121    6.2491    0.0000 C   0  0
   12.9861    5.8328    0.0000 C   0  0
   12.2601    6.2491    0.0000 C   0  0
   11.5341    5.8328    0.0000 C   0  0
   10.8081    5.8328    0.0000 C   0  0
   10.0821    6.2491    0.0000 C   0  0
    9.3561    5.8328    0.0000 C   0  0
    8.6301    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7697    7.3843    0.0000 C   0  0
   17.0437    6.9695    0.0000 C   0  0
   16.3177    7.3843    0.0000 C   0  0
   15.5917    6.9695    0.0000 C   0  0
   14.8657    7.3843    0.0000 C   0  0
   14.1397    6.9695    0.0000 C   0  0
   13.4137    7.3843    0.0000 C   0  0
   12.6877    6.9695    0.0000 C   0  0
   11.9616    7.3843    0.0000 C   0  0
   11.2356    6.9695    0.0000 C   0  0
   10.5096    7.3843    0.0000 C   0  0
    9.7836    6.9695    0.0000 C   0  0
    9.0576    7.3843    0.0000 C   0  0
    8.3316    6.9695    0.0000 C   0  0
    7.6056    7.3843    0.0000 C   0  0
    6.8796    6.9695    0.0000 C   0  0
    6.1536    7.3843    0.0000 C   0  0
    5.4275    6.9695    0.0000 C   0  0
   21.9604   10.0523    0.0000 C   0  0
   21.2344    9.6365    0.0000 C   0  0
   20.5084    9.6365    0.0000 C   0  0
   19.7824   10.0523    0.0000 C   0  0
   19.0564    9.6365    0.0000 C   0  0
   18.3304    9.6365    0.0000 C   0  0
   17.6044   10.0523    0.0000 C   0  0
   16.8784    9.6365    0.0000 C   0  0
   16.1524    9.6365    0.0000 C   0  0
   15.4263   10.0523    0.0000 C   0  0
   14.7003    9.6365    0.0000 C   0  0
   13.9743    9.6365    0.0000 C   0  0
   13.2483   10.0523    0.0000 C   0  0
   12.5223    9.6365    0.0000 C   0  0
   11.7963    9.6365    0.0000 C   0  0
   11.0703   10.0523    0.0000 C   0  0
   10.3443    9.6365    0.0000 C   0  0
    9.6182    9.6365    0.0000 C   0  0
    8.8922   10.0523    0.0000 C   0  0
    8.1662    9.6365    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012370

> <Synonyms>
LMGL03012370

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012370

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25050

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0975    7.3843    0.0000 C   0  0
   21.3769    6.9695    0.0000 C   0  0  1  0  0  0
   20.6567    7.3843    0.0000 C   0  0
   19.9361    6.9695    0.0000 O   0  0
   19.2158    7.3843    0.0000 C   0  0
   19.2158    8.2169    0.0000 O   0  0
   20.9606    6.2491    0.0000 O   0  0
   20.2402    5.8328    0.0000 C   0  0
   20.2402    5.0000    0.0000 O   0  0
   19.5200    6.2491    0.0000 C   0  0
   18.4955    6.9695    0.0000 C   0  0
   22.0975    8.2162    0.0000 O   0  0
   22.6856    8.8045    0.0000 C   0  0
   22.6856    9.6363    0.0000 C   0  0
   23.4061    8.3884    0.0000 O   0  0
   18.7941    5.8328    0.0000 C   0  0
   18.0681    6.2491    0.0000 C   0  0
   17.3420    5.8328    0.0000 C   0  0
   16.6160    6.2491    0.0000 C   0  0
   15.8900    5.8328    0.0000 C   0  0
   15.1640    6.2491    0.0000 C   0  0
   14.4380    5.8328    0.0000 C   0  0
   13.7120    6.2491    0.0000 C   0  0
   12.9860    5.8328    0.0000 C   0  0
   12.2600    6.2491    0.0000 C   0  0
   11.5340    5.8328    0.0000 C   0  0
   10.8080    6.2491    0.0000 C   0  0
   10.0820    5.8328    0.0000 C   0  0
    9.3560    6.2491    0.0000 C   0  0
    8.6300    5.8328    0.0000 C   0  0
    7.9040    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7696    7.3843    0.0000 C   0  0
   17.0436    6.9695    0.0000 C   0  0
   16.3176    7.3843    0.0000 C   0  0
   15.5916    6.9695    0.0000 C   0  0
   14.8656    7.3843    0.0000 C   0  0
   14.1396    6.9695    0.0000 C   0  0
   13.4136    7.3843    0.0000 C   0  0
   12.6876    6.9695    0.0000 C   0  0
   11.9616    7.3843    0.0000 C   0  0
   11.2356    7.3843    0.0000 C   0  0
   10.5096    6.9695    0.0000 C   0  0
    9.7836    7.3843    0.0000 C   0  0
    9.0575    6.9695    0.0000 C   0  0
    8.3315    7.3843    0.0000 C   0  0
    7.6055    6.9695    0.0000 C   0  0
    6.8795    7.3843    0.0000 C   0  0
    6.1535    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9602   10.0523    0.0000 C   0  0
   21.2342    9.6364    0.0000 C   0  0
   20.5082    9.6364    0.0000 C   0  0
   19.7822   10.0523    0.0000 C   0  0
   19.0562    9.6364    0.0000 C   0  0
   18.3302    9.6364    0.0000 C   0  0
   17.6042   10.0523    0.0000 C   0  0
   16.8782    9.6364    0.0000 C   0  0
   16.1522    9.6364    0.0000 C   0  0
   15.4262   10.0523    0.0000 C   0  0
   14.7002    9.6364    0.0000 C   0  0
   13.9742    9.6364    0.0000 C   0  0
   13.2482   10.0523    0.0000 C   0  0
   12.5222    9.6364    0.0000 C   0  0
   11.7962    9.6364    0.0000 C   0  0
   11.0702   10.0523    0.0000 C   0  0
   10.3442    9.6364    0.0000 C   0  0
    9.6182    9.6364    0.0000 C   0  0
    8.8922   10.0523    0.0000 C   0  0
    8.1662    9.6364    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012371

> <Synonyms>
LMGL03012371

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012371

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25051

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7043    7.3892    0.0000 C   0  0
   20.9822    6.9735    0.0000 C   0  0  1  0  0  0
   20.2605    7.3892    0.0000 C   0  0
   19.5384    6.9735    0.0000 O   0  0
   18.8167    7.3892    0.0000 C   0  0
   18.8167    8.2235    0.0000 O   0  0
   20.5650    6.2517    0.0000 O   0  0
   19.8432    5.8345    0.0000 C   0  0
   19.8432    5.0000    0.0000 O   0  0
   19.1214    6.2517    0.0000 C   0  0
   18.0949    6.9735    0.0000 C   0  0
   21.7043    8.2228    0.0000 O   0  0
   22.2936    8.8123    0.0000 C   0  0
   22.2936    9.6459    0.0000 C   0  0
   23.0156    8.3954    0.0000 O   0  0
   18.3940    5.8345    0.0000 C   0  0
   17.6665    6.2517    0.0000 C   0  0
   16.9391    5.8345    0.0000 C   0  0
   16.2116    6.2517    0.0000 C   0  0
   15.4841    5.8345    0.0000 C   0  0
   14.7566    6.2517    0.0000 C   0  0
   14.0291    5.8345    0.0000 C   0  0
   13.3016    6.2517    0.0000 C   0  0
   12.5741    5.8345    0.0000 C   0  0
   11.8466    6.2517    0.0000 C   0  0
   11.1191    5.8345    0.0000 C   0  0
   10.3916    6.2517    0.0000 C   0  0
    9.6641    5.8345    0.0000 C   0  0
    8.9366    6.2517    0.0000 C   0  0
    8.2091    5.8345    0.0000 C   0  0
    7.4816    6.2517    0.0000 C   0  0
    6.7541    5.8345    0.0000 C   0  0
    6.0266    6.2517    0.0000 C   0  0
    5.2991    5.8345    0.0000 C   0  0
   17.3675    7.3892    0.0000 C   0  0
   16.6400    6.9735    0.0000 C   0  0
   15.9125    7.3892    0.0000 C   0  0
   15.1850    6.9735    0.0000 C   0  0
   14.4575    7.3892    0.0000 C   0  0
   13.7300    6.9735    0.0000 C   0  0
   13.0025    7.3892    0.0000 C   0  0
   12.2750    6.9735    0.0000 C   0  0
   11.5475    7.3892    0.0000 C   0  0
   10.8200    7.3892    0.0000 C   0  0
   10.0925    6.9735    0.0000 C   0  0
    9.3650    7.3892    0.0000 C   0  0
    8.6375    7.3892    0.0000 C   0  0
    7.9100    6.9735    0.0000 C   0  0
    7.1825    7.3892    0.0000 C   0  0
    6.4550    6.9735    0.0000 C   0  0
    5.7275    7.3892    0.0000 C   0  0
    5.0000    6.9735    0.0000 C   0  0
   21.5667   10.0627    0.0000 C   0  0
   20.8392    9.6460    0.0000 C   0  0
   20.1117    9.6460    0.0000 C   0  0
   19.3843   10.0627    0.0000 C   0  0
   18.6568    9.6460    0.0000 C   0  0
   17.9293    9.6460    0.0000 C   0  0
   17.2018   10.0627    0.0000 C   0  0
   16.4743    9.6460    0.0000 C   0  0
   15.7468    9.6460    0.0000 C   0  0
   15.0193   10.0627    0.0000 C   0  0
   14.2918    9.6460    0.0000 C   0  0
   13.5643    9.6460    0.0000 C   0  0
   12.8368   10.0627    0.0000 C   0  0
   12.1093    9.6460    0.0000 C   0  0
   11.3818    9.6460    0.0000 C   0  0
   10.6543   10.0627    0.0000 C   0  0
    9.9268    9.6460    0.0000 C   0  0
    9.1993    9.6460    0.0000 C   0  0
    8.4718   10.0627    0.0000 C   0  0
    7.7443    9.6460    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012372

> <Synonyms>
LMGL03012372

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012372

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25052

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9004    7.4173    0.0000 C   0  0
   21.1699    6.9967    0.0000 C   0  0  1  0  0  0
   20.4396    7.4173    0.0000 C   0  0
   19.7091    6.9967    0.0000 O   0  0
   18.9789    7.4173    0.0000 C   0  0
   18.9789    8.2614    0.0000 O   0  0
   20.7478    6.2664    0.0000 O   0  0
   20.0174    5.8443    0.0000 C   0  0
   20.0174    5.0000    0.0000 O   0  0
   19.2872    6.2664    0.0000 C   0  0
   18.2486    6.9967    0.0000 C   0  0
   21.9004    8.2607    0.0000 O   0  0
   22.4967    8.8570    0.0000 C   0  0
   22.4967    9.7004    0.0000 C   0  0
   23.2271    8.4353    0.0000 O   0  0
   18.5513    5.8443    0.0000 C   0  0
   17.8153    6.2664    0.0000 C   0  0
   17.0792    5.8443    0.0000 C   0  0
   16.3432    5.8443    0.0000 C   0  0
   15.6071    6.2664    0.0000 C   0  0
   14.8711    5.8443    0.0000 C   0  0
   14.1351    5.8443    0.0000 C   0  0
   13.3990    6.2664    0.0000 C   0  0
   12.6630    5.8443    0.0000 C   0  0
   11.9269    5.8443    0.0000 C   0  0
   11.1909    6.2664    0.0000 C   0  0
   10.4549    5.8443    0.0000 C   0  0
    9.7188    5.8443    0.0000 C   0  0
    8.9828    6.2664    0.0000 C   0  0
    8.2467    5.8443    0.0000 C   0  0
    7.5107    5.8443    0.0000 C   0  0
    6.7747    6.2664    0.0000 C   0  0
    6.0386    5.8443    0.0000 C   0  0
   17.5127    7.4173    0.0000 C   0  0
   16.7766    6.9967    0.0000 C   0  0
   16.0406    7.4173    0.0000 C   0  0
   15.3045    6.9967    0.0000 C   0  0
   14.5685    7.4173    0.0000 C   0  0
   13.8325    6.9967    0.0000 C   0  0
   13.0964    6.9967    0.0000 C   0  0
   12.3604    7.4173    0.0000 C   0  0
   11.6244    6.9967    0.0000 C   0  0
   10.8883    6.9967    0.0000 C   0  0
   10.1523    7.4173    0.0000 C   0  0
    9.4162    6.9967    0.0000 C   0  0
    8.6802    6.9967    0.0000 C   0  0
    7.9442    7.4173    0.0000 C   0  0
    7.2081    6.9967    0.0000 C   0  0
    6.4721    7.4173    0.0000 C   0  0
    5.7360    6.9967    0.0000 C   0  0
    5.0000    7.4173    0.0000 C   0  0
   21.7612   10.1221    0.0000 C   0  0
   21.0252    9.7005    0.0000 C   0  0
   20.2892    9.7005    0.0000 C   0  0
   19.5531   10.1221    0.0000 C   0  0
   18.8171    9.7005    0.0000 C   0  0
   18.0810    9.7005    0.0000 C   0  0
   17.3450   10.1221    0.0000 C   0  0
   16.6090    9.7005    0.0000 C   0  0
   15.8729    9.7005    0.0000 C   0  0
   15.1369   10.1221    0.0000 C   0  0
   14.4009    9.7005    0.0000 C   0  0
   13.6648    9.7005    0.0000 C   0  0
   12.9288   10.1221    0.0000 C   0  0
   12.1927    9.7005    0.0000 C   0  0
   11.4567    9.7005    0.0000 C   0  0
   10.7207   10.1221    0.0000 C   0  0
    9.9846    9.7005    0.0000 C   0  0
    9.2486    9.7005    0.0000 C   0  0
    8.5125   10.1221    0.0000 C   0  0
    7.7765    9.7005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012373

> <Synonyms>
LMGL03012373

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012373

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25053

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2368    7.3625    0.0000 C   0  0
   21.5228    6.9515    0.0000 C   0  0  1  0  0  0
   20.8092    7.3625    0.0000 C   0  0
   20.0952    6.9515    0.0000 O   0  0
   19.3815    7.3625    0.0000 C   0  0
   19.3815    8.1875    0.0000 O   0  0
   21.1103    6.2377    0.0000 O   0  0
   20.3965    5.8252    0.0000 C   0  0
   20.3965    5.0000    0.0000 O   0  0
   19.6829    6.2377    0.0000 C   0  0
   18.6678    6.9515    0.0000 C   0  0
   22.2368    8.1868    0.0000 O   0  0
   22.8196    8.7696    0.0000 C   0  0
   22.8196    9.5939    0.0000 C   0  0
   23.5334    8.3574    0.0000 O   0  0
   18.9636    5.8252    0.0000 C   0  0
   18.2442    6.2377    0.0000 C   0  0
   17.5249    5.8252    0.0000 C   0  0
   16.8055    6.2377    0.0000 C   0  0
   16.0861    5.8252    0.0000 C   0  0
   15.3668    6.2377    0.0000 C   0  0
   14.6474    5.8252    0.0000 C   0  0
   13.9281    6.2377    0.0000 C   0  0
   13.2087    5.8252    0.0000 C   0  0
   12.4893    6.2377    0.0000 C   0  0
   11.7700    5.8252    0.0000 C   0  0
   11.0506    5.8252    0.0000 C   0  0
   10.3313    6.2377    0.0000 C   0  0
    9.6119    5.8252    0.0000 C   0  0
    8.8925    6.2377    0.0000 C   0  0
    8.1732    5.8252    0.0000 C   0  0
    7.4538    6.2377    0.0000 C   0  0
    6.7345    5.8252    0.0000 C   0  0
    6.0151    6.2377    0.0000 C   0  0
    5.2957    5.8252    0.0000 C   0  0
   17.9485    7.3625    0.0000 C   0  0
   17.2291    6.9515    0.0000 C   0  0
   16.5098    7.3625    0.0000 C   0  0
   15.7904    6.9515    0.0000 C   0  0
   15.0711    7.3625    0.0000 C   0  0
   14.3517    6.9515    0.0000 C   0  0
   13.6323    7.3625    0.0000 C   0  0
   12.9130    6.9515    0.0000 C   0  0
   12.1936    7.3625    0.0000 C   0  0
   11.4742    6.9515    0.0000 C   0  0
   10.7549    7.3625    0.0000 C   0  0
   10.0355    6.9515    0.0000 C   0  0
    9.3162    7.3625    0.0000 C   0  0
    8.5968    6.9515    0.0000 C   0  0
    7.8774    7.3625    0.0000 C   0  0
    7.1581    6.9515    0.0000 C   0  0
    6.4387    7.3625    0.0000 C   0  0
    5.7194    6.9515    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
   22.1008   10.0061    0.0000 C   0  0
   21.3814    9.5940    0.0000 C   0  0
   20.6621   10.0061    0.0000 C   0  0
   19.9427    9.5940    0.0000 C   0  0
   19.2234   10.0061    0.0000 C   0  0
   18.5040    9.5940    0.0000 C   0  0
   17.7846   10.0061    0.0000 C   0  0
   17.0653    9.5940    0.0000 C   0  0
   16.3459   10.0061    0.0000 C   0  0
   15.6266    9.5940    0.0000 C   0  0
   14.9072   10.0061    0.0000 C   0  0
   14.1878   10.0061    0.0000 C   0  0
   13.4685    9.5940    0.0000 C   0  0
   12.7491   10.0061    0.0000 C   0  0
   12.0298    9.5940    0.0000 C   0  0
   11.3104   10.0061    0.0000 C   0  0
   10.5910    9.5940    0.0000 C   0  0
    9.8717   10.0061    0.0000 C   0  0
    9.1523    9.5940    0.0000 C   0  0
    8.4330   10.0061    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012375

> <Synonyms>
LMGL03012375

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012375

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25054

> <Molecular_Formula>
C68H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.97109

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.9233    7.3582    0.0000 C   0  0
   22.2106    6.9479    0.0000 C   0  0  1  0  0  0
   21.4983    7.3582    0.0000 C   0  0
   20.7856    6.9479    0.0000 O   0  0
   20.0733    7.3582    0.0000 C   0  0
   20.0733    8.1816    0.0000 O   0  0
   21.7989    6.2354    0.0000 O   0  0
   21.0864    5.8237    0.0000 C   0  0
   21.0864    5.0000    0.0000 O   0  0
   20.3740    6.2354    0.0000 C   0  0
   19.3608    6.9479    0.0000 C   0  0
   22.9233    8.1809    0.0000 O   0  0
   23.5050    8.7628    0.0000 C   0  0
   23.5050    9.5855    0.0000 C   0  0
   24.2176    8.3513    0.0000 O   0  0
   19.6561    5.8237    0.0000 C   0  0
   18.9380    6.2354    0.0000 C   0  0
   18.2200    5.8237    0.0000 C   0  0
   17.5020    6.2354    0.0000 C   0  0
   16.7839    5.8237    0.0000 C   0  0
   16.0659    6.2354    0.0000 C   0  0
   15.3478    5.8237    0.0000 C   0  0
   14.6298    6.2354    0.0000 C   0  0
   13.9117    5.8237    0.0000 C   0  0
   13.1937    6.2354    0.0000 C   0  0
   12.4756    5.8237    0.0000 C   0  0
   11.7576    6.2354    0.0000 C   0  0
   11.0396    5.8237    0.0000 C   0  0
   10.3215    6.2354    0.0000 C   0  0
    9.6035    5.8237    0.0000 C   0  0
    8.8854    6.2354    0.0000 C   0  0
    8.1674    5.8237    0.0000 C   0  0
    7.4493    6.2354    0.0000 C   0  0
    6.7313    5.8237    0.0000 C   0  0
    6.0132    6.2354    0.0000 C   0  0
   18.6428    7.3582    0.0000 C   0  0
   17.9248    6.9479    0.0000 C   0  0
   17.2068    7.3582    0.0000 C   0  0
   16.4887    6.9479    0.0000 C   0  0
   15.7707    7.3582    0.0000 C   0  0
   15.0526    6.9479    0.0000 C   0  0
   14.3346    7.3582    0.0000 C   0  0
   13.6165    6.9479    0.0000 C   0  0
   12.8985    7.3582    0.0000 C   0  0
   12.1804    6.9479    0.0000 C   0  0
   11.4624    7.3582    0.0000 C   0  0
   10.7444    6.9479    0.0000 C   0  0
   10.0263    7.3582    0.0000 C   0  0
    9.3083    6.9479    0.0000 C   0  0
    8.5902    7.3582    0.0000 C   0  0
    7.8722    6.9479    0.0000 C   0  0
    7.1541    7.3582    0.0000 C   0  0
    6.4361    6.9479    0.0000 C   0  0
    5.7180    7.3582    0.0000 C   0  0
    5.0000    6.9479    0.0000 C   0  0
   22.7876    9.9969    0.0000 C   0  0
   22.0695    9.5856    0.0000 C   0  0
   21.3515    9.9969    0.0000 C   0  0
   20.6334    9.5856    0.0000 C   0  0
   19.9154    9.9969    0.0000 C   0  0
   19.1973    9.5856    0.0000 C   0  0
   18.4793    9.9969    0.0000 C   0  0
   17.7613    9.5856    0.0000 C   0  0
   17.0432    9.9969    0.0000 C   0  0
   16.3252    9.5856    0.0000 C   0  0
   15.6071    9.9969    0.0000 C   0  0
   14.8891    9.9969    0.0000 C   0  0
   14.1710    9.5856    0.0000 C   0  0
   13.4530    9.9969    0.0000 C   0  0
   12.7349    9.5856    0.0000 C   0  0
   12.0169    9.9969    0.0000 C   0  0
   11.2988    9.5856    0.0000 C   0  0
   10.5808    9.9969    0.0000 C   0  0
    9.8628    9.5856    0.0000 C   0  0
    9.1447    9.9969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012376

> <Synonyms>
LMGL03012376

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012376

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25055

> <Molecular_Formula>
C69H132O6

> <H_Count>
132

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.00239

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1920    7.3975    0.0000 C   0  0
   21.4675    6.9804    0.0000 C   0  0  1  0  0  0
   20.7432    7.3975    0.0000 C   0  0
   20.0187    6.9804    0.0000 O   0  0
   19.2945    7.3975    0.0000 C   0  0
   19.2945    8.2347    0.0000 O   0  0
   21.0488    6.2560    0.0000 O   0  0
   20.3245    5.8374    0.0000 C   0  0
   20.3245    5.0000    0.0000 O   0  0
   19.6003    6.2560    0.0000 C   0  0
   18.5701    6.9804    0.0000 C   0  0
   22.1920    8.2340    0.0000 O   0  0
   22.7834    8.8255    0.0000 C   0  0
   22.7834    9.6620    0.0000 C   0  0
   23.5079    8.4072    0.0000 O   0  0
   18.8703    5.8374    0.0000 C   0  0
   18.1403    6.2560    0.0000 C   0  0
   17.4103    5.8374    0.0000 C   0  0
   16.6803    6.2560    0.0000 C   0  0
   15.9503    5.8374    0.0000 C   0  0
   15.2203    6.2560    0.0000 C   0  0
   14.4902    5.8374    0.0000 C   0  0
   13.7602    6.2560    0.0000 C   0  0
   13.0302    6.2560    0.0000 C   0  0
   12.3002    5.8374    0.0000 C   0  0
   11.5702    6.2560    0.0000 C   0  0
   10.8401    6.2560    0.0000 C   0  0
   10.1101    5.8374    0.0000 C   0  0
    9.3801    6.2560    0.0000 C   0  0
    8.6501    6.2560    0.0000 C   0  0
    7.9201    5.8374    0.0000 C   0  0
    7.1901    6.2560    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2560    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8402    7.3975    0.0000 C   0  0
   17.1102    6.9804    0.0000 C   0  0
   16.3802    7.3975    0.0000 C   0  0
   15.6501    7.3975    0.0000 C   0  0
   14.9201    6.9804    0.0000 C   0  0
   14.1901    7.3975    0.0000 C   0  0
   13.4601    7.3975    0.0000 C   0  0
   12.7301    6.9804    0.0000 C   0  0
   12.0001    7.3975    0.0000 C   0  0
   11.2700    7.3975    0.0000 C   0  0
   10.5400    6.9804    0.0000 C   0  0
    9.8100    7.3975    0.0000 C   0  0
    9.0800    7.3975    0.0000 C   0  0
    8.3500    6.9804    0.0000 C   0  0
    7.6200    7.3975    0.0000 C   0  0
    6.8899    6.9804    0.0000 C   0  0
    6.1599    7.3975    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0540   10.0802    0.0000 C   0  0
   21.3240    9.6621    0.0000 C   0  0
   20.5940   10.0802    0.0000 C   0  0
   19.8640    9.6621    0.0000 C   0  0
   19.1340   10.0802    0.0000 C   0  0
   18.4039    9.6621    0.0000 C   0  0
   17.6739   10.0802    0.0000 C   0  0
   16.9439    9.6621    0.0000 C   0  0
   16.2139    9.6621    0.0000 C   0  0
   15.4839   10.0802    0.0000 C   0  0
   14.7538    9.6621    0.0000 C   0  0
   14.0238    9.6621    0.0000 C   0  0
   13.2938   10.0802    0.0000 C   0  0
   12.5638    9.6621    0.0000 C   0  0
   11.8338    9.6621    0.0000 C   0  0
   11.1038   10.0802    0.0000 C   0  0
   10.3737    9.6621    0.0000 C   0  0
    9.6437   10.0802    0.0000 C   0  0
    8.9137    9.6621    0.0000 C   0  0
    8.1837   10.0802    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012377

> <Synonyms>
LMGL03012377

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012377

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25056

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1600    7.3930    0.0000 C   0  0
   21.4368    6.9767    0.0000 C   0  0  1  0  0  0
   20.7139    7.3930    0.0000 C   0  0
   19.9908    6.9767    0.0000 O   0  0
   19.2679    7.3930    0.0000 C   0  0
   19.2679    8.2287    0.0000 O   0  0
   21.0190    6.2537    0.0000 O   0  0
   20.2960    5.8358    0.0000 C   0  0
   20.2960    5.0000    0.0000 O   0  0
   19.5731    6.2537    0.0000 C   0  0
   18.5449    6.9767    0.0000 C   0  0
   22.1600    8.2280    0.0000 O   0  0
   22.7503    8.8184    0.0000 C   0  0
   22.7503    9.6533    0.0000 C   0  0
   23.4734    8.4008    0.0000 O   0  0
   18.8445    5.8358    0.0000 C   0  0
   18.1159    6.2537    0.0000 C   0  0
   17.3872    5.8358    0.0000 C   0  0
   16.6586    6.2537    0.0000 C   0  0
   15.9299    5.8358    0.0000 C   0  0
   15.2012    6.2537    0.0000 C   0  0
   14.4726    5.8358    0.0000 C   0  0
   13.7439    6.2537    0.0000 C   0  0
   13.0153    5.8358    0.0000 C   0  0
   12.2866    6.2537    0.0000 C   0  0
   11.5579    5.8358    0.0000 C   0  0
   10.8293    5.8358    0.0000 C   0  0
   10.1006    6.2537    0.0000 C   0  0
    9.3720    5.8358    0.0000 C   0  0
    8.6433    6.2537    0.0000 C   0  0
    7.9146    5.8358    0.0000 C   0  0
    7.1860    6.2537    0.0000 C   0  0
    6.4573    5.8358    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8358    0.0000 C   0  0
   17.8163    7.3930    0.0000 C   0  0
   17.0877    6.9767    0.0000 C   0  0
   16.3590    7.3930    0.0000 C   0  0
   15.6303    7.3930    0.0000 C   0  0
   14.9017    6.9767    0.0000 C   0  0
   14.1730    7.3930    0.0000 C   0  0
   13.4444    7.3930    0.0000 C   0  0
   12.7157    6.9767    0.0000 C   0  0
   11.9870    7.3930    0.0000 C   0  0
   11.2584    7.3930    0.0000 C   0  0
   10.5297    6.9767    0.0000 C   0  0
    9.8011    7.3930    0.0000 C   0  0
    9.0724    7.3930    0.0000 C   0  0
    8.3437    6.9767    0.0000 C   0  0
    7.6151    7.3930    0.0000 C   0  0
    6.8864    7.3930    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3930    0.0000 C   0  0
   22.0223   10.0708    0.0000 C   0  0
   21.2936    9.6534    0.0000 C   0  0
   20.5650   10.0708    0.0000 C   0  0
   19.8363    9.6534    0.0000 C   0  0
   19.1077   10.0708    0.0000 C   0  0
   18.3790    9.6534    0.0000 C   0  0
   17.6503   10.0708    0.0000 C   0  0
   16.9217    9.6534    0.0000 C   0  0
   16.1930    9.6534    0.0000 C   0  0
   15.4644   10.0708    0.0000 C   0  0
   14.7357    9.6534    0.0000 C   0  0
   14.0070    9.6534    0.0000 C   0  0
   13.2784   10.0708    0.0000 C   0  0
   12.5497    9.6534    0.0000 C   0  0
   11.8211    9.6534    0.0000 C   0  0
   11.0924   10.0708    0.0000 C   0  0
   10.3637    9.6534    0.0000 C   0  0
    9.6351   10.0708    0.0000 C   0  0
    8.9064    9.6534    0.0000 C   0  0
    8.1778   10.0708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012378

> <Synonyms>
LMGL03012378

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012378

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25057

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2677    7.3667    0.0000 C   0  0
   21.5525    6.9550    0.0000 C   0  0  1  0  0  0
   20.8375    7.3667    0.0000 C   0  0
   20.1223    6.9550    0.0000 O   0  0
   19.4073    7.3667    0.0000 C   0  0
   19.4073    8.1932    0.0000 O   0  0
   21.1392    6.2399    0.0000 O   0  0
   20.4242    5.8266    0.0000 C   0  0
   20.4242    5.0000    0.0000 O   0  0
   19.7092    6.2399    0.0000 C   0  0
   18.6923    6.9550    0.0000 C   0  0
   22.2677    8.1925    0.0000 O   0  0
   22.8516    8.7764    0.0000 C   0  0
   22.8516    9.6022    0.0000 C   0  0
   23.5667    8.3634    0.0000 O   0  0
   18.9887    5.8266    0.0000 C   0  0
   18.2680    6.2399    0.0000 C   0  0
   17.5474    5.8266    0.0000 C   0  0
   16.8267    6.2399    0.0000 C   0  0
   16.1061    5.8266    0.0000 C   0  0
   15.3854    6.2399    0.0000 C   0  0
   14.6647    5.8266    0.0000 C   0  0
   13.9441    6.2399    0.0000 C   0  0
   13.2234    5.8266    0.0000 C   0  0
   12.5028    6.2399    0.0000 C   0  0
   11.7821    5.8266    0.0000 C   0  0
   11.0615    6.2399    0.0000 C   0  0
   10.3408    5.8266    0.0000 C   0  0
    9.6202    6.2399    0.0000 C   0  0
    8.8995    5.8266    0.0000 C   0  0
    8.1789    6.2399    0.0000 C   0  0
    7.4582    5.8266    0.0000 C   0  0
    6.7376    6.2399    0.0000 C   0  0
    6.0169    5.8266    0.0000 C   0  0
    5.2963    6.2399    0.0000 C   0  0
   17.9717    7.3667    0.0000 C   0  0
   17.2511    6.9550    0.0000 C   0  0
   16.5304    7.3667    0.0000 C   0  0
   15.8098    6.9550    0.0000 C   0  0
   15.0891    7.3667    0.0000 C   0  0
   14.3685    6.9550    0.0000 C   0  0
   13.6478    7.3667    0.0000 C   0  0
   12.9272    6.9550    0.0000 C   0  0
   12.2065    7.3667    0.0000 C   0  0
   11.4859    6.9550    0.0000 C   0  0
   10.7652    7.3667    0.0000 C   0  0
   10.0446    6.9550    0.0000 C   0  0
    9.3239    7.3667    0.0000 C   0  0
    8.6033    6.9550    0.0000 C   0  0
    7.8826    7.3667    0.0000 C   0  0
    7.1620    6.9550    0.0000 C   0  0
    6.4413    7.3667    0.0000 C   0  0
    5.7207    6.9550    0.0000 C   0  0
    5.0000    7.3667    0.0000 C   0  0
   22.1315   10.0150    0.0000 C   0  0
   21.4109    9.6023    0.0000 C   0  0
   20.6902   10.0150    0.0000 C   0  0
   19.9695    9.6023    0.0000 C   0  0
   19.2489   10.0150    0.0000 C   0  0
   18.5282    9.6023    0.0000 C   0  0
   17.8076   10.0150    0.0000 C   0  0
   17.0869    9.6023    0.0000 C   0  0
   16.3663    9.6023    0.0000 C   0  0
   15.6456   10.0150    0.0000 C   0  0
   14.9250    9.6023    0.0000 C   0  0
   14.2043    9.6023    0.0000 C   0  0
   13.4837   10.0150    0.0000 C   0  0
   12.7630    9.6023    0.0000 C   0  0
   12.0424    9.6023    0.0000 C   0  0
   11.3217   10.0150    0.0000 C   0  0
   10.6011    9.6023    0.0000 C   0  0
    9.8804   10.0150    0.0000 C   0  0
    9.1598    9.6023    0.0000 C   0  0
    8.4391   10.0150    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012379

> <Synonyms>
LMGL03012379

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012379

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25058

> <Molecular_Formula>
C68H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.95544

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0661    7.3799    0.0000 C   0  0
   21.3469    6.9659    0.0000 C   0  0  1  0  0  0
   20.6279    7.3799    0.0000 C   0  0
   19.9087    6.9659    0.0000 O   0  0
   19.1898    7.3799    0.0000 C   0  0
   19.1898    8.2110    0.0000 O   0  0
   20.9313    6.2468    0.0000 O   0  0
   20.2123    5.8313    0.0000 C   0  0
   20.2123    5.0000    0.0000 O   0  0
   19.4933    6.2468    0.0000 C   0  0
   18.4707    6.9659    0.0000 C   0  0
   22.0661    8.2103    0.0000 O   0  0
   22.6532    8.7975    0.0000 C   0  0
   22.6532    9.6278    0.0000 C   0  0
   23.3723    8.3822    0.0000 O   0  0
   18.7688    5.8313    0.0000 C   0  0
   18.0441    6.2468    0.0000 C   0  0
   17.3194    5.8313    0.0000 C   0  0
   16.5947    6.2468    0.0000 C   0  0
   15.8701    5.8313    0.0000 C   0  0
   15.1454    6.2468    0.0000 C   0  0
   14.4207    5.8313    0.0000 C   0  0
   13.6961    6.2468    0.0000 C   0  0
   12.9714    5.8313    0.0000 C   0  0
   12.2467    6.2468    0.0000 C   0  0
   11.5220    5.8313    0.0000 C   0  0
   10.7974    5.8313    0.0000 C   0  0
   10.0727    6.2468    0.0000 C   0  0
    9.3480    5.8313    0.0000 C   0  0
    8.6234    5.8313    0.0000 C   0  0
    7.8987    6.2468    0.0000 C   0  0
    7.1740    5.8313    0.0000 C   0  0
    6.4493    6.2468    0.0000 C   0  0
    5.7247    5.8313    0.0000 C   0  0
    5.0000    6.2468    0.0000 C   0  0
   17.7462    7.3799    0.0000 C   0  0
   17.0215    6.9659    0.0000 C   0  0
   16.2968    7.3799    0.0000 C   0  0
   15.5722    6.9659    0.0000 C   0  0
   14.8475    7.3799    0.0000 C   0  0
   14.1228    6.9659    0.0000 C   0  0
   13.3981    7.3799    0.0000 C   0  0
   12.6735    6.9659    0.0000 C   0  0
   11.9488    7.3799    0.0000 C   0  0
   11.2241    7.3799    0.0000 C   0  0
   10.4995    6.9659    0.0000 C   0  0
    9.7748    7.3799    0.0000 C   0  0
    9.0501    7.3799    0.0000 C   0  0
    8.3254    6.9659    0.0000 C   0  0
    7.6008    7.3799    0.0000 C   0  0
    6.8761    6.9659    0.0000 C   0  0
    6.1514    7.3799    0.0000 C   0  0
    5.4268    6.9659    0.0000 C   0  0
   21.9291   10.0430    0.0000 C   0  0
   21.2045    9.6279    0.0000 C   0  0
   20.4798   10.0430    0.0000 C   0  0
   19.7551    9.6279    0.0000 C   0  0
   19.0304   10.0430    0.0000 C   0  0
   18.3058    9.6279    0.0000 C   0  0
   17.5811   10.0430    0.0000 C   0  0
   16.8564    9.6279    0.0000 C   0  0
   16.1318   10.0430    0.0000 C   0  0
   15.4071    9.6279    0.0000 C   0  0
   14.6824   10.0430    0.0000 C   0  0
   13.9577   10.0430    0.0000 C   0  0
   13.2331    9.6279    0.0000 C   0  0
   12.5084   10.0430    0.0000 C   0  0
   11.7837   10.0430    0.0000 C   0  0
   11.0591    9.6279    0.0000 C   0  0
   10.3344   10.0430    0.0000 C   0  0
    9.6097    9.6279    0.0000 C   0  0
    8.8850   10.0430    0.0000 C   0  0
    8.1604    9.6279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012380

> <Synonyms>
LMGL03012380

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012380

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25059

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1289    7.3887    0.0000 C   0  0
   21.4070    6.9731    0.0000 C   0  0  1  0  0  0
   20.6854    7.3887    0.0000 C   0  0
   19.9635    6.9731    0.0000 O   0  0
   19.2420    7.3887    0.0000 C   0  0
   19.2420    8.2228    0.0000 O   0  0
   20.9899    6.2514    0.0000 O   0  0
   20.2682    5.8343    0.0000 C   0  0
   20.2682    5.0000    0.0000 O   0  0
   19.5466    6.2514    0.0000 C   0  0
   18.5203    6.9731    0.0000 C   0  0
   22.1289    8.2221    0.0000 O   0  0
   22.7181    8.8114    0.0000 C   0  0
   22.7181    9.6449    0.0000 C   0  0
   23.4399    8.3946    0.0000 O   0  0
   18.8194    5.8343    0.0000 C   0  0
   18.0921    6.2514    0.0000 C   0  0
   17.3647    5.8343    0.0000 C   0  0
   16.6374    6.2514    0.0000 C   0  0
   15.9100    5.8343    0.0000 C   0  0
   15.1827    6.2514    0.0000 C   0  0
   14.4554    5.8343    0.0000 C   0  0
   13.7280    6.2514    0.0000 C   0  0
   13.0007    6.2514    0.0000 C   0  0
   12.2734    5.8343    0.0000 C   0  0
   11.5460    6.2514    0.0000 C   0  0
   10.8187    6.2514    0.0000 C   0  0
   10.0914    5.8343    0.0000 C   0  0
    9.3640    6.2514    0.0000 C   0  0
    8.6367    6.2514    0.0000 C   0  0
    7.9093    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7930    7.3887    0.0000 C   0  0
   17.0657    6.9731    0.0000 C   0  0
   16.3384    7.3887    0.0000 C   0  0
   15.6110    6.9731    0.0000 C   0  0
   14.8837    7.3887    0.0000 C   0  0
   14.1564    6.9731    0.0000 C   0  0
   13.4290    6.9731    0.0000 C   0  0
   12.7017    7.3887    0.0000 C   0  0
   11.9743    6.9731    0.0000 C   0  0
   11.2470    6.9731    0.0000 C   0  0
   10.5197    7.3887    0.0000 C   0  0
    9.7923    6.9731    0.0000 C   0  0
    9.0650    6.9731    0.0000 C   0  0
    8.3377    7.3887    0.0000 C   0  0
    7.6103    6.9731    0.0000 C   0  0
    6.8830    7.3887    0.0000 C   0  0
    6.1557    6.9731    0.0000 C   0  0
    5.4283    7.3887    0.0000 C   0  0
   21.9914   10.0616    0.0000 C   0  0
   21.2640    9.6450    0.0000 C   0  0
   20.5367   10.0616    0.0000 C   0  0
   19.8094    9.6450    0.0000 C   0  0
   19.0820   10.0616    0.0000 C   0  0
   18.3547    9.6450    0.0000 C   0  0
   17.6274   10.0616    0.0000 C   0  0
   16.9000    9.6450    0.0000 C   0  0
   16.1727   10.0616    0.0000 C   0  0
   15.4454    9.6450    0.0000 C   0  0
   14.7180   10.0616    0.0000 C   0  0
   13.9907   10.0616    0.0000 C   0  0
   13.2633    9.6450    0.0000 C   0  0
   12.5360   10.0616    0.0000 C   0  0
   11.8087   10.0616    0.0000 C   0  0
   11.0813    9.6450    0.0000 C   0  0
   10.3540   10.0616    0.0000 C   0  0
    9.6267    9.6450    0.0000 C   0  0
    8.8993   10.0616    0.0000 C   0  0
    8.1720    9.6450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012381

> <Synonyms>
LMGL03012381

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012381

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25060

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0971    7.3843    0.0000 C   0  0
   21.3766    6.9694    0.0000 C   0  0  1  0  0  0
   20.6563    7.3843    0.0000 C   0  0
   19.9358    6.9694    0.0000 O   0  0
   19.2155    7.3843    0.0000 C   0  0
   19.2155    8.2168    0.0000 O   0  0
   20.9602    6.2491    0.0000 O   0  0
   20.2399    5.8328    0.0000 C   0  0
   20.2399    5.0000    0.0000 O   0  0
   19.5197    6.2491    0.0000 C   0  0
   18.4952    6.9694    0.0000 C   0  0
   22.0971    8.2161    0.0000 O   0  0
   22.6853    8.8044    0.0000 C   0  0
   22.6853    9.6362    0.0000 C   0  0
   23.4057    8.3883    0.0000 O   0  0
   18.7938    5.8328    0.0000 C   0  0
   18.0678    6.2491    0.0000 C   0  0
   17.3418    5.8328    0.0000 C   0  0
   16.6158    6.2491    0.0000 C   0  0
   15.8898    5.8328    0.0000 C   0  0
   15.1638    6.2491    0.0000 C   0  0
   14.4378    5.8328    0.0000 C   0  0
   13.7119    6.2491    0.0000 C   0  0
   12.9859    5.8328    0.0000 C   0  0
   12.2599    6.2491    0.0000 C   0  0
   11.5339    5.8328    0.0000 C   0  0
   10.8079    5.8328    0.0000 C   0  0
   10.0819    6.2491    0.0000 C   0  0
    9.3559    5.8328    0.0000 C   0  0
    8.6299    6.2491    0.0000 C   0  0
    7.9040    5.8328    0.0000 C   0  0
    7.1780    6.2491    0.0000 C   0  0
    6.4520    5.8328    0.0000 C   0  0
    5.7260    6.2491    0.0000 C   0  0
    5.0000    5.8328    0.0000 C   0  0
   17.7693    7.3843    0.0000 C   0  0
   17.0433    6.9694    0.0000 C   0  0
   16.3173    7.3843    0.0000 C   0  0
   15.5914    7.3843    0.0000 C   0  0
   14.8654    6.9694    0.0000 C   0  0
   14.1394    7.3843    0.0000 C   0  0
   13.4134    7.3843    0.0000 C   0  0
   12.6874    6.9694    0.0000 C   0  0
   11.9614    7.3843    0.0000 C   0  0
   11.2354    7.3843    0.0000 C   0  0
   10.5094    6.9694    0.0000 C   0  0
    9.7835    7.3843    0.0000 C   0  0
    9.0575    7.3843    0.0000 C   0  0
    8.3315    6.9694    0.0000 C   0  0
    7.6055    7.3843    0.0000 C   0  0
    6.8795    6.9694    0.0000 C   0  0
    6.1535    7.3843    0.0000 C   0  0
    5.4275    6.9694    0.0000 C   0  0
   21.9599   10.0522    0.0000 C   0  0
   21.2339    9.6363    0.0000 C   0  0
   20.5079   10.0522    0.0000 C   0  0
   19.7819    9.6363    0.0000 C   0  0
   19.0559   10.0522    0.0000 C   0  0
   18.3299    9.6363    0.0000 C   0  0
   17.6040   10.0522    0.0000 C   0  0
   16.8780    9.6363    0.0000 C   0  0
   16.1520   10.0522    0.0000 C   0  0
   15.4260    9.6363    0.0000 C   0  0
   14.7000   10.0522    0.0000 C   0  0
   13.9740   10.0522    0.0000 C   0  0
   13.2480    9.6363    0.0000 C   0  0
   12.5220   10.0522    0.0000 C   0  0
   11.7961   10.0522    0.0000 C   0  0
   11.0701    9.6363    0.0000 C   0  0
   10.3441   10.0522    0.0000 C   0  0
    9.6181    9.6363    0.0000 C   0  0
    8.8921   10.0522    0.0000 C   0  0
    8.1661    9.6363    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012382

> <Synonyms>
LMGL03012382

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012382

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25061

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0969    7.3842    0.0000 C   0  0
   21.3764    6.9694    0.0000 C   0  0  1  0  0  0
   20.6561    7.3842    0.0000 C   0  0
   19.9356    6.9694    0.0000 O   0  0
   19.2154    7.3842    0.0000 C   0  0
   19.2154    8.2168    0.0000 O   0  0
   20.9600    6.2491    0.0000 O   0  0
   20.2397    5.8328    0.0000 C   0  0
   20.2397    5.0000    0.0000 O   0  0
   19.5195    6.2491    0.0000 C   0  0
   18.4950    6.9694    0.0000 C   0  0
   22.0969    8.2161    0.0000 O   0  0
   22.6850    8.8043    0.0000 C   0  0
   22.6850    9.6362    0.0000 C   0  0
   23.4055    8.3883    0.0000 O   0  0
   18.7936    5.8328    0.0000 C   0  0
   18.0676    6.2491    0.0000 C   0  0
   17.3416    5.8328    0.0000 C   0  0
   16.6157    6.2491    0.0000 C   0  0
   15.8897    5.8328    0.0000 C   0  0
   15.1637    6.2491    0.0000 C   0  0
   14.4377    5.8328    0.0000 C   0  0
   13.7117    6.2491    0.0000 C   0  0
   12.9858    5.8328    0.0000 C   0  0
   12.2598    6.2491    0.0000 C   0  0
   11.5338    5.8328    0.0000 C   0  0
   10.8078    6.2491    0.0000 C   0  0
   10.0819    5.8328    0.0000 C   0  0
    9.3559    6.2491    0.0000 C   0  0
    8.6299    5.8328    0.0000 C   0  0
    7.9039    6.2491    0.0000 C   0  0
    7.1779    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7692    7.3842    0.0000 C   0  0
   17.0432    6.9694    0.0000 C   0  0
   16.3172    7.3842    0.0000 C   0  0
   15.5912    7.3842    0.0000 C   0  0
   14.8652    6.9694    0.0000 C   0  0
   14.1393    7.3842    0.0000 C   0  0
   13.4133    7.3842    0.0000 C   0  0
   12.6873    6.9694    0.0000 C   0  0
   11.9613    7.3842    0.0000 C   0  0
   11.2354    7.3842    0.0000 C   0  0
   10.5094    6.9694    0.0000 C   0  0
    9.7834    7.3842    0.0000 C   0  0
    9.0574    7.3842    0.0000 C   0  0
    8.3314    6.9694    0.0000 C   0  0
    7.6055    7.3842    0.0000 C   0  0
    6.8795    7.3842    0.0000 C   0  0
    6.1535    6.9694    0.0000 C   0  0
    5.4275    7.3842    0.0000 C   0  0
   21.9597   10.0521    0.0000 C   0  0
   21.2337    9.6363    0.0000 C   0  0
   20.5077   10.0521    0.0000 C   0  0
   19.7817    9.6363    0.0000 C   0  0
   19.0558   10.0521    0.0000 C   0  0
   18.3298    9.6363    0.0000 C   0  0
   17.6038   10.0521    0.0000 C   0  0
   16.8778    9.6363    0.0000 C   0  0
   16.1518   10.0521    0.0000 C   0  0
   15.4259    9.6363    0.0000 C   0  0
   14.6999   10.0521    0.0000 C   0  0
   13.9739   10.0521    0.0000 C   0  0
   13.2479    9.6363    0.0000 C   0  0
   12.5219   10.0521    0.0000 C   0  0
   11.7960   10.0521    0.0000 C   0  0
   11.0700    9.6363    0.0000 C   0  0
   10.3440   10.0521    0.0000 C   0  0
    9.6180    9.6363    0.0000 C   0  0
    8.8921   10.0521    0.0000 C   0  0
    8.1661    9.6363    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012383

> <Synonyms>
LMGL03012383

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012383

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25062

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2379    7.3627    0.0000 C   0  0
   21.5239    6.9516    0.0000 C   0  0  1  0  0  0
   20.8102    7.3627    0.0000 C   0  0
   20.0962    6.9516    0.0000 O   0  0
   19.3825    7.3627    0.0000 C   0  0
   19.3825    8.1877    0.0000 O   0  0
   21.1114    6.2378    0.0000 O   0  0
   20.3975    5.8252    0.0000 C   0  0
   20.3975    5.0000    0.0000 O   0  0
   19.6838    6.2378    0.0000 C   0  0
   18.6687    6.9516    0.0000 C   0  0
   22.2379    8.1870    0.0000 O   0  0
   22.8208    8.7699    0.0000 C   0  0
   22.8208    9.5942    0.0000 C   0  0
   23.5347    8.3576    0.0000 O   0  0
   18.9645    5.8252    0.0000 C   0  0
   18.2451    6.2378    0.0000 C   0  0
   17.5257    5.8252    0.0000 C   0  0
   16.8063    6.2378    0.0000 C   0  0
   16.0869    5.8252    0.0000 C   0  0
   15.3675    6.2378    0.0000 C   0  0
   14.6481    5.8252    0.0000 C   0  0
   13.9287    6.2378    0.0000 C   0  0
   13.2093    5.8252    0.0000 C   0  0
   12.4898    6.2378    0.0000 C   0  0
   11.7704    5.8252    0.0000 C   0  0
   11.0510    6.2378    0.0000 C   0  0
   10.3316    5.8252    0.0000 C   0  0
    9.6122    6.2378    0.0000 C   0  0
    8.8928    5.8252    0.0000 C   0  0
    8.1734    6.2378    0.0000 C   0  0
    7.4540    5.8252    0.0000 C   0  0
    6.7346    6.2378    0.0000 C   0  0
    6.0152    5.8252    0.0000 C   0  0
   17.9494    7.3627    0.0000 C   0  0
   17.2299    6.9516    0.0000 C   0  0
   16.5105    7.3627    0.0000 C   0  0
   15.7911    6.9516    0.0000 C   0  0
   15.0717    7.3627    0.0000 C   0  0
   14.3523    6.9516    0.0000 C   0  0
   13.6329    7.3627    0.0000 C   0  0
   12.9135    6.9516    0.0000 C   0  0
   12.1941    7.3627    0.0000 C   0  0
   11.4747    6.9516    0.0000 C   0  0
   10.7553    7.3627    0.0000 C   0  0
   10.0359    6.9516    0.0000 C   0  0
    9.3165    7.3627    0.0000 C   0  0
    8.5970    6.9516    0.0000 C   0  0
    7.8776    7.3627    0.0000 C   0  0
    7.1582    6.9516    0.0000 C   0  0
    6.4388    7.3627    0.0000 C   0  0
    5.7194    6.9516    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
   22.1019   10.0064    0.0000 C   0  0
   21.3825    9.5943    0.0000 C   0  0
   20.6631   10.0064    0.0000 C   0  0
   19.9437    9.5943    0.0000 C   0  0
   19.2243   10.0064    0.0000 C   0  0
   18.5049    9.5943    0.0000 C   0  0
   17.7855   10.0064    0.0000 C   0  0
   17.0661    9.5943    0.0000 C   0  0
   16.3467   10.0064    0.0000 C   0  0
   15.6273    9.5943    0.0000 C   0  0
   14.9079   10.0064    0.0000 C   0  0
   14.1884   10.0064    0.0000 C   0  0
   13.4690    9.5943    0.0000 C   0  0
   12.7496   10.0064    0.0000 C   0  0
   12.0302   10.0064    0.0000 C   0  0
   11.3108    9.5943    0.0000 C   0  0
   10.5914   10.0064    0.0000 C   0  0
    9.8720    9.5943    0.0000 C   0  0
    9.1526   10.0064    0.0000 C   0  0
    8.4332    9.5943    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012384

> <Synonyms>
LMGL03012384

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012384

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25063

> <Molecular_Formula>
C67H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.95544

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1294    7.3888    0.0000 C   0  0
   21.4075    6.9732    0.0000 C   0  0  1  0  0  0
   20.6859    7.3888    0.0000 C   0  0
   19.9640    6.9732    0.0000 O   0  0
   19.2424    7.3888    0.0000 C   0  0
   19.2424    8.2229    0.0000 O   0  0
   20.9903    6.2515    0.0000 O   0  0
   20.2686    5.8343    0.0000 C   0  0
   20.2686    5.0000    0.0000 O   0  0
   19.5471    6.2515    0.0000 C   0  0
   18.5207    6.9732    0.0000 C   0  0
   22.1294    8.2222    0.0000 O   0  0
   22.7186    8.8116    0.0000 C   0  0
   22.7186    9.6450    0.0000 C   0  0
   23.4404    8.3947    0.0000 O   0  0
   18.8198    5.8343    0.0000 C   0  0
   18.0924    6.2515    0.0000 C   0  0
   17.3651    5.8343    0.0000 C   0  0
   16.6377    6.2515    0.0000 C   0  0
   15.9104    5.8343    0.0000 C   0  0
   15.1830    5.8343    0.0000 C   0  0
   14.4556    6.2515    0.0000 C   0  0
   13.7283    5.8343    0.0000 C   0  0
   13.0009    5.8343    0.0000 C   0  0
   12.2736    6.2515    0.0000 C   0  0
   11.5462    5.8343    0.0000 C   0  0
   10.8189    5.8343    0.0000 C   0  0
   10.0915    6.2515    0.0000 C   0  0
    9.3641    5.8343    0.0000 C   0  0
    8.6368    5.8343    0.0000 C   0  0
    7.9094    6.2515    0.0000 C   0  0
    7.1821    5.8343    0.0000 C   0  0
    6.4547    6.2515    0.0000 C   0  0
    5.7274    5.8343    0.0000 C   0  0
    5.0000    6.2515    0.0000 C   0  0
   17.7934    7.3888    0.0000 C   0  0
   17.0661    6.9732    0.0000 C   0  0
   16.3387    7.3888    0.0000 C   0  0
   15.6113    6.9732    0.0000 C   0  0
   14.8840    7.3888    0.0000 C   0  0
   14.1566    6.9732    0.0000 C   0  0
   13.4293    7.3888    0.0000 C   0  0
   12.7019    6.9732    0.0000 C   0  0
   11.9746    7.3888    0.0000 C   0  0
   11.2472    6.9732    0.0000 C   0  0
   10.5198    7.3888    0.0000 C   0  0
    9.7925    6.9732    0.0000 C   0  0
    9.0651    7.3888    0.0000 C   0  0
    8.3378    6.9732    0.0000 C   0  0
    7.6104    7.3888    0.0000 C   0  0
    6.8830    6.9732    0.0000 C   0  0
    6.1557    7.3888    0.0000 C   0  0
    5.4283    6.9732    0.0000 C   0  0
   21.9919   10.0617    0.0000 C   0  0
   21.2645    9.6451    0.0000 C   0  0
   20.5372   10.0617    0.0000 C   0  0
   19.8098    9.6451    0.0000 C   0  0
   19.0825   10.0617    0.0000 C   0  0
   18.3551   10.0617    0.0000 C   0  0
   17.6277    9.6451    0.0000 C   0  0
   16.9004   10.0617    0.0000 C   0  0
   16.1730   10.0617    0.0000 C   0  0
   15.4457    9.6451    0.0000 C   0  0
   14.7183   10.0617    0.0000 C   0  0
   13.9909   10.0617    0.0000 C   0  0
   13.2636    9.6451    0.0000 C   0  0
   12.5362   10.0617    0.0000 C   0  0
   11.8089   10.0617    0.0000 C   0  0
   11.0815    9.6451    0.0000 C   0  0
   10.3542   10.0617    0.0000 C   0  0
    9.6268    9.6451    0.0000 C   0  0
    8.8994   10.0617    0.0000 C   0  0
    8.1721    9.6451    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012385

> <Synonyms>
LMGL03012385

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012385

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25064

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0976    7.3843    0.0000 C   0  0
   21.3770    6.9695    0.0000 C   0  0  1  0  0  0
   20.6568    7.3843    0.0000 C   0  0
   19.9362    6.9695    0.0000 O   0  0
   19.2160    7.3843    0.0000 C   0  0
   19.2160    8.2169    0.0000 O   0  0
   20.9607    6.2491    0.0000 O   0  0
   20.2403    5.8328    0.0000 C   0  0
   20.2403    5.0000    0.0000 O   0  0
   19.5201    6.2491    0.0000 C   0  0
   18.4956    6.9695    0.0000 C   0  0
   22.0976    8.2162    0.0000 O   0  0
   22.6858    8.8045    0.0000 C   0  0
   22.6858    9.6364    0.0000 C   0  0
   23.4062    8.3884    0.0000 O   0  0
   18.7942    5.8328    0.0000 C   0  0
   18.0682    6.2491    0.0000 C   0  0
   17.3422    5.8328    0.0000 C   0  0
   16.6161    6.2491    0.0000 C   0  0
   15.8901    5.8328    0.0000 C   0  0
   15.1641    6.2491    0.0000 C   0  0
   14.4381    5.8328    0.0000 C   0  0
   13.7121    6.2491    0.0000 C   0  0
   12.9861    5.8328    0.0000 C   0  0
   12.2601    6.2491    0.0000 C   0  0
   11.5341    5.8328    0.0000 C   0  0
   10.8081    5.8328    0.0000 C   0  0
   10.0821    6.2491    0.0000 C   0  0
    9.3561    5.8328    0.0000 C   0  0
    8.6300    5.8328    0.0000 C   0  0
    7.9040    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7697    7.3843    0.0000 C   0  0
   17.0437    6.9695    0.0000 C   0  0
   16.3177    7.3843    0.0000 C   0  0
   15.5917    6.9695    0.0000 C   0  0
   14.8657    7.3843    0.0000 C   0  0
   14.1396    6.9695    0.0000 C   0  0
   13.4136    7.3843    0.0000 C   0  0
   12.6876    6.9695    0.0000 C   0  0
   11.9616    7.3843    0.0000 C   0  0
   11.2356    7.3843    0.0000 C   0  0
   10.5096    6.9695    0.0000 C   0  0
    9.7836    7.3843    0.0000 C   0  0
    9.0576    6.9695    0.0000 C   0  0
    8.3316    7.3843    0.0000 C   0  0
    7.6056    6.9695    0.0000 C   0  0
    6.8796    7.3843    0.0000 C   0  0
    6.1535    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9604   10.0523    0.0000 C   0  0
   21.2344    9.6365    0.0000 C   0  0
   20.5084   10.0523    0.0000 C   0  0
   19.7823    9.6365    0.0000 C   0  0
   19.0563   10.0523    0.0000 C   0  0
   18.3303   10.0523    0.0000 C   0  0
   17.6043    9.6365    0.0000 C   0  0
   16.8783   10.0523    0.0000 C   0  0
   16.1523   10.0523    0.0000 C   0  0
   15.4263    9.6365    0.0000 C   0  0
   14.7003   10.0523    0.0000 C   0  0
   13.9743   10.0523    0.0000 C   0  0
   13.2483    9.6365    0.0000 C   0  0
   12.5223   10.0523    0.0000 C   0  0
   11.7963   10.0523    0.0000 C   0  0
   11.0702    9.6365    0.0000 C   0  0
   10.3442   10.0523    0.0000 C   0  0
    9.6182    9.6365    0.0000 C   0  0
    8.8922   10.0523    0.0000 C   0  0
    8.1662    9.6365    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012386

> <Synonyms>
LMGL03012386

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012386

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25065

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1606    7.3931    0.0000 C   0  0
   21.4374    6.9768    0.0000 C   0  0  1  0  0  0
   20.7145    7.3931    0.0000 C   0  0
   19.9913    6.9768    0.0000 O   0  0
   19.2683    7.3931    0.0000 C   0  0
   19.2683    8.2288    0.0000 O   0  0
   21.0195    6.2537    0.0000 O   0  0
   20.2965    5.8359    0.0000 C   0  0
   20.2965    5.0000    0.0000 O   0  0
   19.5736    6.2537    0.0000 C   0  0
   18.5453    6.9768    0.0000 C   0  0
   22.1606    8.2281    0.0000 O   0  0
   22.7509    8.8185    0.0000 C   0  0
   22.7509    9.6535    0.0000 C   0  0
   23.4741    8.4009    0.0000 O   0  0
   18.8450    5.8359    0.0000 C   0  0
   18.1163    6.2537    0.0000 C   0  0
   17.3876    5.8359    0.0000 C   0  0
   16.6589    6.2537    0.0000 C   0  0
   15.9303    5.8359    0.0000 C   0  0
   15.2016    6.2537    0.0000 C   0  0
   14.4729    5.8359    0.0000 C   0  0
   13.7442    6.2537    0.0000 C   0  0
   13.0155    6.2537    0.0000 C   0  0
   12.2868    5.8359    0.0000 C   0  0
   11.5582    6.2537    0.0000 C   0  0
   10.8295    6.2537    0.0000 C   0  0
   10.1008    5.8359    0.0000 C   0  0
    9.3721    6.2537    0.0000 C   0  0
    8.6434    6.2537    0.0000 C   0  0
    7.9147    5.8359    0.0000 C   0  0
    7.1861    6.2537    0.0000 C   0  0
    6.4574    5.8359    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8359    0.0000 C   0  0
   17.8167    7.3931    0.0000 C   0  0
   17.0881    6.9768    0.0000 C   0  0
   16.3594    7.3931    0.0000 C   0  0
   15.6307    6.9768    0.0000 C   0  0
   14.9020    7.3931    0.0000 C   0  0
   14.1733    6.9768    0.0000 C   0  0
   13.4446    7.3931    0.0000 C   0  0
   12.7160    6.9768    0.0000 C   0  0
   11.9873    7.3931    0.0000 C   0  0
   11.2586    7.3931    0.0000 C   0  0
   10.5299    6.9768    0.0000 C   0  0
    9.8012    7.3931    0.0000 C   0  0
    9.0725    7.3931    0.0000 C   0  0
    8.3438    6.9768    0.0000 C   0  0
    7.6152    7.3931    0.0000 C   0  0
    6.8865    6.9768    0.0000 C   0  0
    6.1578    7.3931    0.0000 C   0  0
    5.4291    6.9768    0.0000 C   0  0
   22.0229   10.0709    0.0000 C   0  0
   21.2942    9.6536    0.0000 C   0  0
   20.5655   10.0709    0.0000 C   0  0
   19.8368    9.6536    0.0000 C   0  0
   19.1081   10.0709    0.0000 C   0  0
   18.3794   10.0709    0.0000 C   0  0
   17.6508    9.6536    0.0000 C   0  0
   16.9221   10.0709    0.0000 C   0  0
   16.1934   10.0709    0.0000 C   0  0
   15.4647    9.6536    0.0000 C   0  0
   14.7360   10.0709    0.0000 C   0  0
   14.0073   10.0709    0.0000 C   0  0
   13.2787    9.6536    0.0000 C   0  0
   12.5500   10.0709    0.0000 C   0  0
   11.8213   10.0709    0.0000 C   0  0
   11.0926    9.6536    0.0000 C   0  0
   10.3639   10.0709    0.0000 C   0  0
    9.6352    9.6536    0.0000 C   0  0
    8.9066   10.0709    0.0000 C   0  0
    8.1779    9.6536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012387

> <Synonyms>
LMGL03012387

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012387

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25066

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1287    7.3887    0.0000 C   0  0
   21.4069    6.9731    0.0000 C   0  0  1  0  0  0
   20.6853    7.3887    0.0000 C   0  0
   19.9634    6.9731    0.0000 O   0  0
   19.2418    7.3887    0.0000 C   0  0
   19.2418    8.2228    0.0000 O   0  0
   20.9897    6.2514    0.0000 O   0  0
   20.2681    5.8343    0.0000 C   0  0
   20.2681    5.0000    0.0000 O   0  0
   19.5465    6.2514    0.0000 C   0  0
   18.5202    6.9731    0.0000 C   0  0
   22.1287    8.2221    0.0000 O   0  0
   22.7180    8.8114    0.0000 C   0  0
   22.7180    9.6448    0.0000 C   0  0
   23.4397    8.3946    0.0000 O   0  0
   18.8193    5.8343    0.0000 C   0  0
   18.0919    6.2514    0.0000 C   0  0
   17.3646    5.8343    0.0000 C   0  0
   16.6373    6.2514    0.0000 C   0  0
   15.9100    5.8343    0.0000 C   0  0
   15.1826    6.2514    0.0000 C   0  0
   14.4553    5.8343    0.0000 C   0  0
   13.7280    6.2514    0.0000 C   0  0
   13.0006    5.8343    0.0000 C   0  0
   12.2733    6.2514    0.0000 C   0  0
   11.5460    5.8343    0.0000 C   0  0
   10.8186    5.8343    0.0000 C   0  0
   10.0913    6.2514    0.0000 C   0  0
    9.3640    5.8343    0.0000 C   0  0
    8.6367    6.2514    0.0000 C   0  0
    7.9093    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7929    7.3887    0.0000 C   0  0
   17.0656    6.9731    0.0000 C   0  0
   16.3383    7.3887    0.0000 C   0  0
   15.6109    6.9731    0.0000 C   0  0
   14.8836    7.3887    0.0000 C   0  0
   14.1563    6.9731    0.0000 C   0  0
   13.4290    6.9731    0.0000 C   0  0
   12.7016    7.3887    0.0000 C   0  0
   11.9743    6.9731    0.0000 C   0  0
   11.2470    6.9731    0.0000 C   0  0
   10.5196    7.3887    0.0000 C   0  0
    9.7923    6.9731    0.0000 C   0  0
    9.0650    6.9731    0.0000 C   0  0
    8.3376    7.3887    0.0000 C   0  0
    7.6103    6.9731    0.0000 C   0  0
    6.8830    7.3887    0.0000 C   0  0
    6.1556    6.9731    0.0000 C   0  0
    5.4283    7.3887    0.0000 C   0  0
   21.9912   10.0615    0.0000 C   0  0
   21.2639    9.6449    0.0000 C   0  0
   20.5366   10.0615    0.0000 C   0  0
   19.8093    9.6449    0.0000 C   0  0
   19.0819   10.0615    0.0000 C   0  0
   18.3546   10.0615    0.0000 C   0  0
   17.6273    9.6449    0.0000 C   0  0
   16.8999   10.0615    0.0000 C   0  0
   16.1726   10.0615    0.0000 C   0  0
   15.4453    9.6449    0.0000 C   0  0
   14.7179   10.0615    0.0000 C   0  0
   13.9906   10.0615    0.0000 C   0  0
   13.2633    9.6449    0.0000 C   0  0
   12.5359   10.0615    0.0000 C   0  0
   11.8086   10.0615    0.0000 C   0  0
   11.0813    9.6449    0.0000 C   0  0
   10.3540   10.0615    0.0000 C   0  0
    9.6266    9.6449    0.0000 C   0  0
    8.8993   10.0615    0.0000 C   0  0
    8.1720    9.6449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012388

> <Synonyms>
LMGL03012388

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012388

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25067

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1285    7.3886    0.0000 C   0  0
   21.4066    6.9731    0.0000 C   0  0  1  0  0  0
   20.6851    7.3886    0.0000 C   0  0
   19.9632    6.9731    0.0000 O   0  0
   19.2417    7.3886    0.0000 C   0  0
   19.2417    8.2227    0.0000 O   0  0
   20.9895    6.2514    0.0000 O   0  0
   20.2679    5.8343    0.0000 C   0  0
   20.2679    5.0000    0.0000 O   0  0
   19.5463    6.2514    0.0000 C   0  0
   18.5200    6.9731    0.0000 C   0  0
   22.1285    8.2220    0.0000 O   0  0
   22.7177    8.8114    0.0000 C   0  0
   22.7177    9.6448    0.0000 C   0  0
   23.4395    8.3946    0.0000 O   0  0
   18.8191    5.8343    0.0000 C   0  0
   18.0918    6.2514    0.0000 C   0  0
   17.3645    5.8343    0.0000 C   0  0
   16.6371    6.2514    0.0000 C   0  0
   15.9098    5.8343    0.0000 C   0  0
   15.1825    6.2514    0.0000 C   0  0
   14.4552    5.8343    0.0000 C   0  0
   13.7279    6.2514    0.0000 C   0  0
   13.0005    5.8343    0.0000 C   0  0
   12.2732    6.2514    0.0000 C   0  0
   11.5459    5.8343    0.0000 C   0  0
   10.8186    6.2514    0.0000 C   0  0
   10.0912    5.8343    0.0000 C   0  0
    9.3639    6.2514    0.0000 C   0  0
    8.6366    5.8343    0.0000 C   0  0
    7.9093    6.2514    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4546    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7928    7.3886    0.0000 C   0  0
   17.0655    6.9731    0.0000 C   0  0
   16.3381    7.3886    0.0000 C   0  0
   15.6108    7.3886    0.0000 C   0  0
   14.8835    6.9731    0.0000 C   0  0
   14.1562    7.3886    0.0000 C   0  0
   13.4288    7.3886    0.0000 C   0  0
   12.7015    6.9731    0.0000 C   0  0
   11.9742    7.3886    0.0000 C   0  0
   11.2469    7.3886    0.0000 C   0  0
   10.5196    6.9731    0.0000 C   0  0
    9.7922    7.3886    0.0000 C   0  0
    9.0649    7.3886    0.0000 C   0  0
    8.3376    6.9731    0.0000 C   0  0
    7.6103    7.3886    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1556    7.3886    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9910   10.0614    0.0000 C   0  0
   21.2637    9.6449    0.0000 C   0  0
   20.5364   10.0614    0.0000 C   0  0
   19.8091    9.6449    0.0000 C   0  0
   19.0817   10.0614    0.0000 C   0  0
   18.3544   10.0614    0.0000 C   0  0
   17.6271    9.6449    0.0000 C   0  0
   16.8998   10.0614    0.0000 C   0  0
   16.1725   10.0614    0.0000 C   0  0
   15.4451    9.6449    0.0000 C   0  0
   14.7178   10.0614    0.0000 C   0  0
   13.9905   10.0614    0.0000 C   0  0
   13.2632    9.6449    0.0000 C   0  0
   12.5359   10.0614    0.0000 C   0  0
   11.8085   10.0614    0.0000 C   0  0
   11.0812    9.6449    0.0000 C   0  0
   10.3539   10.0614    0.0000 C   0  0
    9.6266    9.6449    0.0000 C   0  0
    8.8992   10.0614    0.0000 C   0  0
    8.1719    9.6449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012389

> <Synonyms>
LMGL03012389

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012389

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25068

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7351    7.3936    0.0000 C   0  0
   21.0117    6.9772    0.0000 C   0  0  1  0  0  0
   20.2886    7.3936    0.0000 C   0  0
   19.5653    6.9772    0.0000 O   0  0
   18.8422    7.3936    0.0000 C   0  0
   18.8422    8.2295    0.0000 O   0  0
   20.5937    6.2540    0.0000 O   0  0
   19.8706    5.8360    0.0000 C   0  0
   19.8706    5.0000    0.0000 O   0  0
   19.1475    6.2540    0.0000 C   0  0
   18.1190    6.9772    0.0000 C   0  0
   21.7351    8.2288    0.0000 O   0  0
   22.3255    8.8193    0.0000 C   0  0
   22.3255    9.6545    0.0000 C   0  0
   23.0488    8.4017    0.0000 O   0  0
   18.4188    5.8360    0.0000 C   0  0
   17.6899    6.2540    0.0000 C   0  0
   16.9611    5.8360    0.0000 C   0  0
   16.2322    6.2540    0.0000 C   0  0
   15.5034    5.8360    0.0000 C   0  0
   14.7746    6.2540    0.0000 C   0  0
   14.0457    5.8360    0.0000 C   0  0
   13.3169    6.2540    0.0000 C   0  0
   12.5880    5.8360    0.0000 C   0  0
   11.8592    6.2540    0.0000 C   0  0
   11.1304    5.8360    0.0000 C   0  0
   10.4015    6.2540    0.0000 C   0  0
    9.6727    5.8360    0.0000 C   0  0
    8.9438    6.2540    0.0000 C   0  0
    8.2150    5.8360    0.0000 C   0  0
    7.4862    6.2540    0.0000 C   0  0
    6.7573    5.8360    0.0000 C   0  0
    6.0285    6.2540    0.0000 C   0  0
    5.2996    5.8360    0.0000 C   0  0
   17.3903    7.3936    0.0000 C   0  0
   16.6614    6.9772    0.0000 C   0  0
   15.9326    7.3936    0.0000 C   0  0
   15.2038    7.3936    0.0000 C   0  0
   14.4749    6.9772    0.0000 C   0  0
   13.7461    7.3936    0.0000 C   0  0
   13.0172    7.3936    0.0000 C   0  0
   12.2884    6.9772    0.0000 C   0  0
   11.5596    7.3936    0.0000 C   0  0
   10.8307    7.3936    0.0000 C   0  0
   10.1019    6.9772    0.0000 C   0  0
    9.3730    7.3936    0.0000 C   0  0
    8.6442    7.3936    0.0000 C   0  0
    7.9154    6.9772    0.0000 C   0  0
    7.1865    7.3936    0.0000 C   0  0
    6.4577    7.3936    0.0000 C   0  0
    5.7288    6.9772    0.0000 C   0  0
    5.0000    7.3936    0.0000 C   0  0
   21.5973   10.0720    0.0000 C   0  0
   20.8685    9.6546    0.0000 C   0  0
   20.1396   10.0720    0.0000 C   0  0
   19.4108    9.6546    0.0000 C   0  0
   18.6819   10.0720    0.0000 C   0  0
   17.9531   10.0720    0.0000 C   0  0
   17.2243    9.6546    0.0000 C   0  0
   16.4954   10.0720    0.0000 C   0  0
   15.7666   10.0720    0.0000 C   0  0
   15.0377    9.6546    0.0000 C   0  0
   14.3089   10.0720    0.0000 C   0  0
   13.5801   10.0720    0.0000 C   0  0
   12.8512    9.6546    0.0000 C   0  0
   12.1224   10.0720    0.0000 C   0  0
   11.3935   10.0720    0.0000 C   0  0
   10.6647    9.6546    0.0000 C   0  0
    9.9359   10.0720    0.0000 C   0  0
    9.2070    9.6546    0.0000 C   0  0
    8.4782   10.0720    0.0000 C   0  0
    7.7493    9.6546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012390

> <Synonyms>
LMGL03012390

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012390

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25069

> <Molecular_Formula>
C66H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3002    7.4126    0.0000 C   0  0
   21.5711    6.9928    0.0000 C   0  0  1  0  0  0
   20.8423    7.4126    0.0000 C   0  0
   20.1132    6.9928    0.0000 O   0  0
   19.3844    7.4126    0.0000 C   0  0
   19.3844    8.2550    0.0000 O   0  0
   21.1499    6.2639    0.0000 O   0  0
   20.4210    5.8427    0.0000 C   0  0
   20.4210    5.0000    0.0000 O   0  0
   19.6922    6.2639    0.0000 C   0  0
   18.6555    6.9928    0.0000 C   0  0
   22.3002    8.2543    0.0000 O   0  0
   22.8954    8.8496    0.0000 C   0  0
   22.8954    9.6913    0.0000 C   0  0
   23.6244    8.4286    0.0000 O   0  0
   18.9576    5.8427    0.0000 C   0  0
   18.2230    6.2639    0.0000 C   0  0
   17.4884    5.8427    0.0000 C   0  0
   16.7538    6.2639    0.0000 C   0  0
   16.0192    5.8427    0.0000 C   0  0
   15.2846    5.8427    0.0000 C   0  0
   14.5500    6.2639    0.0000 C   0  0
   13.8154    5.8427    0.0000 C   0  0
   13.0807    5.8427    0.0000 C   0  0
   12.3461    6.2639    0.0000 C   0  0
   11.6115    5.8427    0.0000 C   0  0
   10.8769    5.8427    0.0000 C   0  0
   10.1423    6.2639    0.0000 C   0  0
    9.4077    5.8427    0.0000 C   0  0
    8.6731    5.8427    0.0000 C   0  0
    7.9385    6.2639    0.0000 C   0  0
    7.2038    5.8427    0.0000 C   0  0
    6.4692    5.8427    0.0000 C   0  0
    5.7346    6.2639    0.0000 C   0  0
    5.0000    5.8427    0.0000 C   0  0
   17.9210    7.4126    0.0000 C   0  0
   17.1864    6.9928    0.0000 C   0  0
   16.4518    7.4126    0.0000 C   0  0
   15.7172    6.9928    0.0000 C   0  0
   14.9826    7.4126    0.0000 C   0  0
   14.2480    6.9928    0.0000 C   0  0
   13.5133    7.4126    0.0000 C   0  0
   12.7787    7.4126    0.0000 C   0  0
   12.0441    6.9928    0.0000 C   0  0
   11.3095    7.4126    0.0000 C   0  0
   10.5749    7.4126    0.0000 C   0  0
    9.8403    6.9928    0.0000 C   0  0
    9.1057    7.4126    0.0000 C   0  0
    8.3711    7.4126    0.0000 C   0  0
    7.6364    6.9928    0.0000 C   0  0
    6.9018    7.4126    0.0000 C   0  0
   22.1614   10.1122    0.0000 C   0  0
   21.4268    9.6914    0.0000 C   0  0
   20.6921   10.1122    0.0000 C   0  0
   19.9575    9.6914    0.0000 C   0  0
   19.2229   10.1122    0.0000 C   0  0
   18.4883   10.1122    0.0000 C   0  0
   17.7537    9.6914    0.0000 C   0  0
   17.0191   10.1122    0.0000 C   0  0
   16.2845   10.1122    0.0000 C   0  0
   15.5499    9.6914    0.0000 C   0  0
   14.8152   10.1122    0.0000 C   0  0
   14.0806   10.1122    0.0000 C   0  0
   13.3460    9.6914    0.0000 C   0  0
   12.6114   10.1122    0.0000 C   0  0
   11.8768   10.1122    0.0000 C   0  0
   11.1422    9.6914    0.0000 C   0  0
   10.4076   10.1122    0.0000 C   0  0
    9.6730   10.1122    0.0000 C   0  0
    8.9383    9.6914    0.0000 C   0  0
    8.2037   10.1122    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012391

> <Synonyms>
LMGL03012391

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012391

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25070

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1651    7.3937    0.0000 C   0  0
   21.4417    6.9773    0.0000 C   0  0  1  0  0  0
   20.7186    7.3937    0.0000 C   0  0
   19.9952    6.9773    0.0000 O   0  0
   19.2721    7.3937    0.0000 C   0  0
   19.2721    8.2296    0.0000 O   0  0
   21.0237    6.2541    0.0000 O   0  0
   20.3005    5.8361    0.0000 C   0  0
   20.3005    5.0000    0.0000 O   0  0
   19.5774    6.2541    0.0000 C   0  0
   18.5489    6.9773    0.0000 C   0  0
   22.1651    8.2289    0.0000 O   0  0
   22.7556    8.8195    0.0000 C   0  0
   22.7556    9.6547    0.0000 C   0  0
   23.4789    8.4018    0.0000 O   0  0
   18.8486    5.8361    0.0000 C   0  0
   18.1197    6.2541    0.0000 C   0  0
   17.3909    5.8361    0.0000 C   0  0
   16.6620    6.2541    0.0000 C   0  0
   15.9331    5.8361    0.0000 C   0  0
   15.2042    5.8361    0.0000 C   0  0
   14.4754    6.2541    0.0000 C   0  0
   13.7465    5.8361    0.0000 C   0  0
   13.0176    5.8361    0.0000 C   0  0
   12.2887    6.2541    0.0000 C   0  0
   11.5599    5.8361    0.0000 C   0  0
   10.8310    5.8361    0.0000 C   0  0
   10.1021    6.2541    0.0000 C   0  0
    9.3732    5.8361    0.0000 C   0  0
    8.6444    5.8361    0.0000 C   0  0
    7.9155    6.2541    0.0000 C   0  0
    7.1866    5.8361    0.0000 C   0  0
    6.4577    6.2541    0.0000 C   0  0
    5.7289    5.8361    0.0000 C   0  0
    5.0000    6.2541    0.0000 C   0  0
   17.8201    7.3937    0.0000 C   0  0
   17.0912    6.9773    0.0000 C   0  0
   16.3623    7.3937    0.0000 C   0  0
   15.6335    6.9773    0.0000 C   0  0
   14.9046    7.3937    0.0000 C   0  0
   14.1757    6.9773    0.0000 C   0  0
   13.4468    7.3937    0.0000 C   0  0
   12.7180    6.9773    0.0000 C   0  0
   11.9891    7.3937    0.0000 C   0  0
   11.2602    6.9773    0.0000 C   0  0
   10.5313    7.3937    0.0000 C   0  0
    9.8025    6.9773    0.0000 C   0  0
    9.0736    7.3937    0.0000 C   0  0
    8.3447    6.9773    0.0000 C   0  0
    7.6158    7.3937    0.0000 C   0  0
    6.8870    6.9773    0.0000 C   0  0
    6.1581    7.3937    0.0000 C   0  0
   22.0273   10.0723    0.0000 C   0  0
   21.2984    9.6548    0.0000 C   0  0
   20.5696   10.0723    0.0000 C   0  0
   19.8407    9.6548    0.0000 C   0  0
   19.1118   10.0723    0.0000 C   0  0
   18.3829   10.0723    0.0000 C   0  0
   17.6541    9.6548    0.0000 C   0  0
   16.9252   10.0723    0.0000 C   0  0
   16.1963   10.0723    0.0000 C   0  0
   15.4674    9.6548    0.0000 C   0  0
   14.7386   10.0723    0.0000 C   0  0
   14.0097   10.0723    0.0000 C   0  0
   13.2808    9.6548    0.0000 C   0  0
   12.5519   10.0723    0.0000 C   0  0
   11.8231   10.0723    0.0000 C   0  0
   11.0942    9.6548    0.0000 C   0  0
   10.3653   10.0723    0.0000 C   0  0
    9.6364   10.0723    0.0000 C   0  0
    8.9076    9.6548    0.0000 C   0  0
    8.1787   10.0723    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012392

> <Synonyms>
LMGL03012392

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012392

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25071

> <Molecular_Formula>
C66H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0978    7.3844    0.0000 C   0  0
   21.3772    6.9695    0.0000 C   0  0  1  0  0  0
   20.6569    7.3844    0.0000 C   0  0
   19.9363    6.9695    0.0000 O   0  0
   19.2161    7.3844    0.0000 C   0  0
   19.2161    8.2170    0.0000 O   0  0
   20.9608    6.2491    0.0000 O   0  0
   20.2405    5.8328    0.0000 C   0  0
   20.2405    5.0000    0.0000 O   0  0
   19.5202    6.2491    0.0000 C   0  0
   18.4957    6.9695    0.0000 C   0  0
   22.0978    8.2162    0.0000 O   0  0
   22.6859    8.8045    0.0000 C   0  0
   22.6859    9.6364    0.0000 C   0  0
   23.4064    8.3885    0.0000 O   0  0
   18.7943    5.8328    0.0000 C   0  0
   18.0683    6.2491    0.0000 C   0  0
   17.3423    5.8328    0.0000 C   0  0
   16.6162    6.2491    0.0000 C   0  0
   15.8902    5.8328    0.0000 C   0  0
   15.1642    6.2491    0.0000 C   0  0
   14.4382    5.8328    0.0000 C   0  0
   13.7122    6.2491    0.0000 C   0  0
   12.9862    5.8328    0.0000 C   0  0
   12.2601    6.2491    0.0000 C   0  0
   11.5341    5.8328    0.0000 C   0  0
   10.8081    5.8328    0.0000 C   0  0
   10.0821    6.2491    0.0000 C   0  0
    9.3561    5.8328    0.0000 C   0  0
    8.6301    5.8328    0.0000 C   0  0
    7.9041    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7698    7.3844    0.0000 C   0  0
   17.0438    6.9695    0.0000 C   0  0
   16.3178    7.3844    0.0000 C   0  0
   15.5918    6.9695    0.0000 C   0  0
   14.8657    7.3844    0.0000 C   0  0
   14.1397    6.9695    0.0000 C   0  0
   13.4137    7.3844    0.0000 C   0  0
   12.6877    6.9695    0.0000 C   0  0
   11.9617    7.3844    0.0000 C   0  0
   11.2357    6.9695    0.0000 C   0  0
   10.5096    7.3844    0.0000 C   0  0
    9.7836    6.9695    0.0000 C   0  0
    9.0576    7.3844    0.0000 C   0  0
    8.3316    6.9695    0.0000 C   0  0
    7.6056    7.3844    0.0000 C   0  0
    6.8796    6.9695    0.0000 C   0  0
    6.1536    7.3844    0.0000 C   0  0
    5.4275    6.9695    0.0000 C   0  0
   21.9605   10.0524    0.0000 C   0  0
   21.2345    9.6365    0.0000 C   0  0
   20.5085   10.0524    0.0000 C   0  0
   19.7825    9.6365    0.0000 C   0  0
   19.0565   10.0524    0.0000 C   0  0
   18.3304   10.0524    0.0000 C   0  0
   17.6044    9.6365    0.0000 C   0  0
   16.8784   10.0524    0.0000 C   0  0
   16.1524   10.0524    0.0000 C   0  0
   15.4264    9.6365    0.0000 C   0  0
   14.7004   10.0524    0.0000 C   0  0
   13.9744   10.0524    0.0000 C   0  0
   13.2483    9.6365    0.0000 C   0  0
   12.5223   10.0524    0.0000 C   0  0
   11.7963   10.0524    0.0000 C   0  0
   11.0703    9.6365    0.0000 C   0  0
   10.3443   10.0524    0.0000 C   0  0
    9.6183   10.0524    0.0000 C   0  0
    8.8922    9.6365    0.0000 C   0  0
    8.1662   10.0524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012393

> <Synonyms>
LMGL03012393

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012393

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25072

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1607    7.3931    0.0000 C   0  0
   21.4375    6.9768    0.0000 C   0  0  1  0  0  0
   20.7146    7.3931    0.0000 C   0  0
   19.9914    6.9768    0.0000 O   0  0
   19.2685    7.3931    0.0000 C   0  0
   19.2685    8.2288    0.0000 O   0  0
   21.0196    6.2538    0.0000 O   0  0
   20.2966    5.8359    0.0000 C   0  0
   20.2966    5.0000    0.0000 O   0  0
   19.5737    6.2538    0.0000 C   0  0
   18.5454    6.9768    0.0000 C   0  0
   22.1607    8.2281    0.0000 O   0  0
   22.7511    8.8185    0.0000 C   0  0
   22.7511    9.6535    0.0000 C   0  0
   23.4742    8.4010    0.0000 O   0  0
   18.8451    5.8359    0.0000 C   0  0
   18.1164    6.2538    0.0000 C   0  0
   17.3877    5.8359    0.0000 C   0  0
   16.6590    6.2538    0.0000 C   0  0
   15.9303    5.8359    0.0000 C   0  0
   15.2017    6.2538    0.0000 C   0  0
   14.4730    5.8359    0.0000 C   0  0
   13.7443    6.2538    0.0000 C   0  0
   13.0156    6.2538    0.0000 C   0  0
   12.2869    5.8359    0.0000 C   0  0
   11.5582    6.2538    0.0000 C   0  0
   10.8295    6.2538    0.0000 C   0  0
   10.1008    5.8359    0.0000 C   0  0
    9.3721    6.2538    0.0000 C   0  0
    8.6434    6.2538    0.0000 C   0  0
    7.9148    5.8359    0.0000 C   0  0
    7.1861    6.2538    0.0000 C   0  0
    6.4574    5.8359    0.0000 C   0  0
    5.7287    6.2538    0.0000 C   0  0
    5.0000    5.8359    0.0000 C   0  0
   17.8168    7.3931    0.0000 C   0  0
   17.0882    6.9768    0.0000 C   0  0
   16.3595    7.3931    0.0000 C   0  0
   15.6308    6.9768    0.0000 C   0  0
   14.9021    7.3931    0.0000 C   0  0
   14.1734    6.9768    0.0000 C   0  0
   13.4447    7.3931    0.0000 C   0  0
   12.7160    6.9768    0.0000 C   0  0
   11.9873    7.3931    0.0000 C   0  0
   11.2586    7.3931    0.0000 C   0  0
   10.5299    6.9768    0.0000 C   0  0
    9.8013    7.3931    0.0000 C   0  0
    9.0726    6.9768    0.0000 C   0  0
    8.3439    7.3931    0.0000 C   0  0
    7.6152    6.9768    0.0000 C   0  0
    6.8865    7.3931    0.0000 C   0  0
    6.1578    6.9768    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0230   10.0710    0.0000 C   0  0
   21.2943    9.6536    0.0000 C   0  0
   20.5656   10.0710    0.0000 C   0  0
   19.8369    9.6536    0.0000 C   0  0
   19.1082   10.0710    0.0000 C   0  0
   18.3796   10.0710    0.0000 C   0  0
   17.6509    9.6536    0.0000 C   0  0
   16.9222   10.0710    0.0000 C   0  0
   16.1935   10.0710    0.0000 C   0  0
   15.4648    9.6536    0.0000 C   0  0
   14.7361   10.0710    0.0000 C   0  0
   14.0074   10.0710    0.0000 C   0  0
   13.2787    9.6536    0.0000 C   0  0
   12.5500   10.0710    0.0000 C   0  0
   11.8213   10.0710    0.0000 C   0  0
   11.0927    9.6536    0.0000 C   0  0
   10.3640   10.0710    0.0000 C   0  0
    9.6353   10.0710    0.0000 C   0  0
    8.9066    9.6536    0.0000 C   0  0
    8.1779   10.0710    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012394

> <Synonyms>
LMGL03012394

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012394

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25073

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1289    7.3887    0.0000 C   0  0
   21.4070    6.9731    0.0000 C   0  0  1  0  0  0
   20.6854    7.3887    0.0000 C   0  0
   19.9635    6.9731    0.0000 O   0  0
   19.2420    7.3887    0.0000 C   0  0
   19.2420    8.2228    0.0000 O   0  0
   20.9899    6.2514    0.0000 O   0  0
   20.2682    5.8343    0.0000 C   0  0
   20.2682    5.0000    0.0000 O   0  0
   19.5466    6.2514    0.0000 C   0  0
   18.5203    6.9731    0.0000 C   0  0
   22.1289    8.2221    0.0000 O   0  0
   22.7181    8.8114    0.0000 C   0  0
   22.7181    9.6449    0.0000 C   0  0
   23.4399    8.3946    0.0000 O   0  0
   18.8194    5.8343    0.0000 C   0  0
   18.0921    6.2514    0.0000 C   0  0
   17.3647    5.8343    0.0000 C   0  0
   16.6374    6.2514    0.0000 C   0  0
   15.9100    5.8343    0.0000 C   0  0
   15.1827    6.2514    0.0000 C   0  0
   14.4554    5.8343    0.0000 C   0  0
   13.7280    6.2514    0.0000 C   0  0
   13.0007    5.8343    0.0000 C   0  0
   12.2734    6.2514    0.0000 C   0  0
   11.5460    5.8343    0.0000 C   0  0
   10.8187    5.8343    0.0000 C   0  0
   10.0914    6.2514    0.0000 C   0  0
    9.3640    5.8343    0.0000 C   0  0
    8.6367    6.2514    0.0000 C   0  0
    7.9093    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7930    7.3887    0.0000 C   0  0
   17.0657    6.9731    0.0000 C   0  0
   16.3384    7.3887    0.0000 C   0  0
   15.6110    6.9731    0.0000 C   0  0
   14.8837    7.3887    0.0000 C   0  0
   14.1564    6.9731    0.0000 C   0  0
   13.4290    7.3887    0.0000 C   0  0
   12.7017    6.9731    0.0000 C   0  0
   11.9743    7.3887    0.0000 C   0  0
   11.2470    7.3887    0.0000 C   0  0
   10.5197    6.9731    0.0000 C   0  0
    9.7923    7.3887    0.0000 C   0  0
    9.0650    7.3887    0.0000 C   0  0
    8.3377    6.9731    0.0000 C   0  0
    7.6103    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1557    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9914   10.0616    0.0000 C   0  0
   21.2640    9.6450    0.0000 C   0  0
   20.5367   10.0616    0.0000 C   0  0
   19.8094    9.6450    0.0000 C   0  0
   19.0820   10.0616    0.0000 C   0  0
   18.3547   10.0616    0.0000 C   0  0
   17.6274    9.6450    0.0000 C   0  0
   16.9000   10.0616    0.0000 C   0  0
   16.1727   10.0616    0.0000 C   0  0
   15.4454    9.6450    0.0000 C   0  0
   14.7180   10.0616    0.0000 C   0  0
   13.9907   10.0616    0.0000 C   0  0
   13.2633    9.6450    0.0000 C   0  0
   12.5360   10.0616    0.0000 C   0  0
   11.8087   10.0616    0.0000 C   0  0
   11.0813    9.6450    0.0000 C   0  0
   10.3540   10.0616    0.0000 C   0  0
    9.6267   10.0616    0.0000 C   0  0
    8.8993    9.6450    0.0000 C   0  0
    8.1720   10.0616    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012395

> <Synonyms>
LMGL03012395

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012395

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25074

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1287    7.3887    0.0000 C   0  0
   21.4068    6.9731    0.0000 C   0  0  1  0  0  0
   20.6852    7.3887    0.0000 C   0  0
   19.9633    6.9731    0.0000 O   0  0
   19.2418    7.3887    0.0000 C   0  0
   19.2418    8.2228    0.0000 O   0  0
   20.9897    6.2514    0.0000 O   0  0
   20.2680    5.8343    0.0000 C   0  0
   20.2680    5.0000    0.0000 O   0  0
   19.5464    6.2514    0.0000 C   0  0
   18.5201    6.9731    0.0000 C   0  0
   22.1287    8.2221    0.0000 O   0  0
   22.7179    8.8114    0.0000 C   0  0
   22.7179    9.6448    0.0000 C   0  0
   23.4397    8.3946    0.0000 O   0  0
   18.8192    5.8343    0.0000 C   0  0
   18.0919    6.2514    0.0000 C   0  0
   17.3646    5.8343    0.0000 C   0  0
   16.6372    6.2514    0.0000 C   0  0
   15.9099    5.8343    0.0000 C   0  0
   15.1826    6.2514    0.0000 C   0  0
   14.4553    5.8343    0.0000 C   0  0
   13.7279    6.2514    0.0000 C   0  0
   13.0006    5.8343    0.0000 C   0  0
   12.2733    6.2514    0.0000 C   0  0
   11.5459    5.8343    0.0000 C   0  0
   10.8186    6.2514    0.0000 C   0  0
   10.0913    5.8343    0.0000 C   0  0
    9.3640    6.2514    0.0000 C   0  0
    8.6366    5.8343    0.0000 C   0  0
    7.9093    6.2514    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4547    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7929    7.3887    0.0000 C   0  0
   17.0655    6.9731    0.0000 C   0  0
   16.3382    7.3887    0.0000 C   0  0
   15.6109    6.9731    0.0000 C   0  0
   14.8836    7.3887    0.0000 C   0  0
   14.1562    6.9731    0.0000 C   0  0
   13.4289    6.9731    0.0000 C   0  0
   12.7016    7.3887    0.0000 C   0  0
   11.9743    6.9731    0.0000 C   0  0
   11.2469    6.9731    0.0000 C   0  0
   10.5196    7.3887    0.0000 C   0  0
    9.7923    6.9731    0.0000 C   0  0
    9.0650    6.9731    0.0000 C   0  0
    8.3376    7.3887    0.0000 C   0  0
    7.6103    6.9731    0.0000 C   0  0
    6.8830    7.3887    0.0000 C   0  0
    6.1556    6.9731    0.0000 C   0  0
    5.4283    7.3887    0.0000 C   0  0
   21.9912   10.0615    0.0000 C   0  0
   21.2638    9.6449    0.0000 C   0  0
   20.5365   10.0615    0.0000 C   0  0
   19.8092    9.6449    0.0000 C   0  0
   19.0819   10.0615    0.0000 C   0  0
   18.3545   10.0615    0.0000 C   0  0
   17.6272    9.6449    0.0000 C   0  0
   16.8999   10.0615    0.0000 C   0  0
   16.1726   10.0615    0.0000 C   0  0
   15.4452    9.6449    0.0000 C   0  0
   14.7179   10.0615    0.0000 C   0  0
   13.9906   10.0615    0.0000 C   0  0
   13.2632    9.6449    0.0000 C   0  0
   12.5359   10.0615    0.0000 C   0  0
   11.8086   10.0615    0.0000 C   0  0
   11.0813    9.6449    0.0000 C   0  0
   10.3539   10.0615    0.0000 C   0  0
    9.6266   10.0615    0.0000 C   0  0
    8.8993    9.6449    0.0000 C   0  0
    8.1720   10.0615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012396

> <Synonyms>
LMGL03012396

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012396

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25075

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7352    7.3937    0.0000 C   0  0
   21.0118    6.9772    0.0000 C   0  0  1  0  0  0
   20.2888    7.3937    0.0000 C   0  0
   19.5654    6.9772    0.0000 O   0  0
   18.8423    7.3937    0.0000 C   0  0
   18.8423    8.2295    0.0000 O   0  0
   20.5939    6.2540    0.0000 O   0  0
   19.8707    5.8360    0.0000 C   0  0
   19.8707    5.0000    0.0000 O   0  0
   19.1476    6.2540    0.0000 C   0  0
   18.1191    6.9772    0.0000 C   0  0
   21.7352    8.2288    0.0000 O   0  0
   22.3257    8.8194    0.0000 C   0  0
   22.3257    9.6545    0.0000 C   0  0
   23.0490    8.4017    0.0000 O   0  0
   18.4189    5.8360    0.0000 C   0  0
   17.6900    6.2540    0.0000 C   0  0
   16.9612    5.8360    0.0000 C   0  0
   16.2323    6.2540    0.0000 C   0  0
   15.5035    5.8360    0.0000 C   0  0
   14.7746    6.2540    0.0000 C   0  0
   14.0458    5.8360    0.0000 C   0  0
   13.3169    6.2540    0.0000 C   0  0
   12.5881    5.8360    0.0000 C   0  0
   11.8593    6.2540    0.0000 C   0  0
   11.1304    5.8360    0.0000 C   0  0
   10.4016    6.2540    0.0000 C   0  0
    9.6727    5.8360    0.0000 C   0  0
    8.9439    6.2540    0.0000 C   0  0
    8.2150    5.8360    0.0000 C   0  0
    7.4862    6.2540    0.0000 C   0  0
    6.7573    5.8360    0.0000 C   0  0
    6.0285    6.2540    0.0000 C   0  0
    5.2996    5.8360    0.0000 C   0  0
   17.3904    7.3937    0.0000 C   0  0
   16.6615    6.9772    0.0000 C   0  0
   15.9327    7.3937    0.0000 C   0  0
   15.2038    7.3937    0.0000 C   0  0
   14.4750    6.9772    0.0000 C   0  0
   13.7462    7.3937    0.0000 C   0  0
   13.0173    7.3937    0.0000 C   0  0
   12.2885    6.9772    0.0000 C   0  0
   11.5596    7.3937    0.0000 C   0  0
   10.8308    7.3937    0.0000 C   0  0
   10.1019    6.9772    0.0000 C   0  0
    9.3731    7.3937    0.0000 C   0  0
    8.6442    7.3937    0.0000 C   0  0
    7.9154    6.9772    0.0000 C   0  0
    7.1865    7.3937    0.0000 C   0  0
    6.4577    6.9772    0.0000 C   0  0
    5.7288    7.3937    0.0000 C   0  0
    5.0000    6.9772    0.0000 C   0  0
   21.5974   10.0721    0.0000 C   0  0
   20.8686    9.6546    0.0000 C   0  0
   20.1398   10.0721    0.0000 C   0  0
   19.4109    9.6546    0.0000 C   0  0
   18.6821   10.0721    0.0000 C   0  0
   17.9532   10.0721    0.0000 C   0  0
   17.2244    9.6546    0.0000 C   0  0
   16.4955   10.0721    0.0000 C   0  0
   15.7667   10.0721    0.0000 C   0  0
   15.0378    9.6546    0.0000 C   0  0
   14.3090   10.0721    0.0000 C   0  0
   13.5801   10.0721    0.0000 C   0  0
   12.8513    9.6546    0.0000 C   0  0
   12.1224   10.0721    0.0000 C   0  0
   11.3936   10.0721    0.0000 C   0  0
   10.6648    9.6546    0.0000 C   0  0
    9.9359   10.0721    0.0000 C   0  0
    9.2071   10.0721    0.0000 C   0  0
    8.4782    9.6546    0.0000 C   0  0
    7.7494   10.0721    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012397

> <Synonyms>
LMGL03012397

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012397

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25076

> <Molecular_Formula>
C66H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9325    7.4219    0.0000 C   0  0
   21.2006    7.0005    0.0000 C   0  0  1  0  0  0
   20.4690    7.4219    0.0000 C   0  0
   19.7371    7.0005    0.0000 O   0  0
   19.0055    7.4219    0.0000 C   0  0
   19.0055    8.2676    0.0000 O   0  0
   20.7777    6.2688    0.0000 O   0  0
   20.0460    5.8459    0.0000 C   0  0
   20.0460    5.0000    0.0000 O   0  0
   19.3144    6.2688    0.0000 C   0  0
   18.2738    7.0005    0.0000 C   0  0
   21.9325    8.2669    0.0000 O   0  0
   22.5299    8.8644    0.0000 C   0  0
   22.5299    9.7094    0.0000 C   0  0
   23.2617    8.4418    0.0000 O   0  0
   18.5771    5.8459    0.0000 C   0  0
   17.8396    6.2688    0.0000 C   0  0
   17.1022    5.8459    0.0000 C   0  0
   16.3647    5.8459    0.0000 C   0  0
   15.6273    6.2688    0.0000 C   0  0
   14.8899    5.8459    0.0000 C   0  0
   14.1524    5.8459    0.0000 C   0  0
   13.4150    6.2688    0.0000 C   0  0
   12.6776    5.8459    0.0000 C   0  0
   11.9401    5.8459    0.0000 C   0  0
   11.2027    6.2688    0.0000 C   0  0
   10.4652    5.8459    0.0000 C   0  0
    9.7278    5.8459    0.0000 C   0  0
    8.9904    6.2688    0.0000 C   0  0
    8.2529    5.8459    0.0000 C   0  0
    7.5155    5.8459    0.0000 C   0  0
    6.7780    6.2688    0.0000 C   0  0
    6.0406    5.8459    0.0000 C   0  0
   17.5365    7.4219    0.0000 C   0  0
   16.7990    7.0005    0.0000 C   0  0
   16.0616    7.4219    0.0000 C   0  0
   15.3241    7.4219    0.0000 C   0  0
   14.5867    7.0005    0.0000 C   0  0
   13.8493    7.4219    0.0000 C   0  0
   13.1118    7.4219    0.0000 C   0  0
   12.3744    7.0005    0.0000 C   0  0
   11.6369    7.4219    0.0000 C   0  0
   10.8995    7.4219    0.0000 C   0  0
   10.1621    7.0005    0.0000 C   0  0
    9.4246    7.4219    0.0000 C   0  0
    8.6872    7.4219    0.0000 C   0  0
    7.9498    7.0005    0.0000 C   0  0
    7.2123    7.4219    0.0000 C   0  0
    6.4749    7.4219    0.0000 C   0  0
    5.7374    7.0005    0.0000 C   0  0
    5.0000    7.4219    0.0000 C   0  0
   21.7931   10.1319    0.0000 C   0  0
   21.0557    9.7095    0.0000 C   0  0
   20.3182   10.1319    0.0000 C   0  0
   19.5808    9.7095    0.0000 C   0  0
   18.8434   10.1319    0.0000 C   0  0
   18.1059   10.1319    0.0000 C   0  0
   17.3685    9.7095    0.0000 C   0  0
   16.6310   10.1319    0.0000 C   0  0
   15.8936   10.1319    0.0000 C   0  0
   15.1562    9.7095    0.0000 C   0  0
   14.4187   10.1319    0.0000 C   0  0
   13.6813   10.1319    0.0000 C   0  0
   12.9439    9.7095    0.0000 C   0  0
   12.2064   10.1319    0.0000 C   0  0
   11.4690   10.1319    0.0000 C   0  0
   10.7315    9.7095    0.0000 C   0  0
    9.9941   10.1319    0.0000 C   0  0
    9.2567   10.1319    0.0000 C   0  0
    8.5192    9.7095    0.0000 C   0  0
    7.7818   10.1319    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012398

> <Synonyms>
LMGL03012398

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012398

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25077

> <Molecular_Formula>
C65H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.72069

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3006    7.4126    0.0000 C   0  0
   21.5715    6.9929    0.0000 C   0  0  1  0  0  0
   20.8427    7.4126    0.0000 C   0  0
   20.1136    6.9929    0.0000 O   0  0
   19.3847    7.4126    0.0000 C   0  0
   19.3847    8.2551    0.0000 O   0  0
   21.1502    6.2640    0.0000 O   0  0
   20.4213    5.8427    0.0000 C   0  0
   20.4213    5.0000    0.0000 O   0  0
   19.6925    6.2640    0.0000 C   0  0
   18.6558    6.9929    0.0000 C   0  0
   22.3006    8.2544    0.0000 O   0  0
   22.8958    8.8497    0.0000 C   0  0
   22.8958    9.6914    0.0000 C   0  0
   23.6248    8.4287    0.0000 O   0  0
   18.9579    5.8427    0.0000 C   0  0
   18.2233    6.2640    0.0000 C   0  0
   17.4887    6.2640    0.0000 C   0  0
   16.7541    5.8427    0.0000 C   0  0
   16.0194    6.2640    0.0000 C   0  0
   15.2848    6.2640    0.0000 C   0  0
   14.5502    5.8427    0.0000 C   0  0
   13.8155    6.2640    0.0000 C   0  0
   13.0809    6.2640    0.0000 C   0  0
   12.3463    5.8427    0.0000 C   0  0
   11.6117    6.2640    0.0000 C   0  0
   10.8770    6.2640    0.0000 C   0  0
   10.1424    5.8427    0.0000 C   0  0
    9.4078    6.2640    0.0000 C   0  0
    8.6731    6.2640    0.0000 C   0  0
    7.9385    5.8427    0.0000 C   0  0
    7.2039    6.2640    0.0000 C   0  0
    6.4693    6.2640    0.0000 C   0  0
    5.7346    5.8427    0.0000 C   0  0
    5.0000    6.2640    0.0000 C   0  0
   17.9213    7.4126    0.0000 C   0  0
   17.1867    6.9929    0.0000 C   0  0
   16.4520    7.4126    0.0000 C   0  0
   15.7174    6.9929    0.0000 C   0  0
   14.9828    7.4126    0.0000 C   0  0
   14.2482    6.9929    0.0000 C   0  0
   13.5135    7.4126    0.0000 C   0  0
   12.7789    7.4126    0.0000 C   0  0
   12.0443    6.9929    0.0000 C   0  0
   11.3096    7.4126    0.0000 C   0  0
   10.5750    6.9929    0.0000 C   0  0
    9.8404    7.4126    0.0000 C   0  0
    9.1058    6.9929    0.0000 C   0  0
    8.3711    7.4126    0.0000 C   0  0
    7.6365    6.9929    0.0000 C   0  0
    6.9019    7.4126    0.0000 C   0  0
   22.1617   10.1123    0.0000 C   0  0
   21.4271    9.6915    0.0000 C   0  0
   20.6925    9.6915    0.0000 C   0  0
   19.9579   10.1123    0.0000 C   0  0
   19.2232    9.6915    0.0000 C   0  0
   18.4886    9.6915    0.0000 C   0  0
   17.7540   10.1123    0.0000 C   0  0
   17.0193    9.6915    0.0000 C   0  0
   16.2847    9.6915    0.0000 C   0  0
   15.5501   10.1123    0.0000 C   0  0
   14.8155    9.6915    0.0000 C   0  0
   14.0808    9.6915    0.0000 C   0  0
   13.3462   10.1123    0.0000 C   0  0
   12.6116    9.6915    0.0000 C   0  0
   11.8769    9.6915    0.0000 C   0  0
   11.1423   10.1123    0.0000 C   0  0
   10.4077    9.6915    0.0000 C   0  0
    9.6731    9.6915    0.0000 C   0  0
    8.9384   10.1123    0.0000 C   0  0
    8.2038    9.6915    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012399

> <Synonyms>
LMGL03012399

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012399

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25078

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3004    7.4126    0.0000 C   0  0
   21.5713    6.9929    0.0000 C   0  0  1  0  0  0
   20.8425    7.4126    0.0000 C   0  0
   20.1134    6.9929    0.0000 O   0  0
   19.3846    7.4126    0.0000 C   0  0
   19.3846    8.2551    0.0000 O   0  0
   21.1500    6.2640    0.0000 O   0  0
   20.4211    5.8427    0.0000 C   0  0
   20.4211    5.0000    0.0000 O   0  0
   19.6923    6.2640    0.0000 C   0  0
   18.6557    6.9929    0.0000 C   0  0
   22.3004    8.2544    0.0000 O   0  0
   22.8955    8.8496    0.0000 C   0  0
   22.8955    9.6914    0.0000 C   0  0
   23.6245    8.4286    0.0000 O   0  0
   18.9578    5.8427    0.0000 C   0  0
   18.2231    6.2640    0.0000 C   0  0
   17.4885    5.8427    0.0000 C   0  0
   16.7539    6.2640    0.0000 C   0  0
   16.0193    5.8427    0.0000 C   0  0
   15.2847    5.8427    0.0000 C   0  0
   14.5500    6.2640    0.0000 C   0  0
   13.8154    5.8427    0.0000 C   0  0
   13.0808    5.8427    0.0000 C   0  0
   12.3462    6.2640    0.0000 C   0  0
   11.6116    5.8427    0.0000 C   0  0
   10.8770    5.8427    0.0000 C   0  0
   10.1423    6.2640    0.0000 C   0  0
    9.4077    5.8427    0.0000 C   0  0
    8.6731    5.8427    0.0000 C   0  0
    7.9385    6.2640    0.0000 C   0  0
    7.2039    5.8427    0.0000 C   0  0
    6.4692    5.8427    0.0000 C   0  0
    5.7346    6.2640    0.0000 C   0  0
    5.0000    5.8427    0.0000 C   0  0
   17.9211    7.4126    0.0000 C   0  0
   17.1865    6.9929    0.0000 C   0  0
   16.4519    7.4126    0.0000 C   0  0
   15.7173    6.9929    0.0000 C   0  0
   14.9827    7.4126    0.0000 C   0  0
   14.2480    6.9929    0.0000 C   0  0
   13.5134    7.4126    0.0000 C   0  0
   12.7788    7.4126    0.0000 C   0  0
   12.0442    6.9929    0.0000 C   0  0
   11.3096    7.4126    0.0000 C   0  0
   10.5749    7.4126    0.0000 C   0  0
    9.8403    6.9929    0.0000 C   0  0
    9.1057    7.4126    0.0000 C   0  0
    8.3711    6.9929    0.0000 C   0  0
    7.6365    7.4126    0.0000 C   0  0
    6.9018    6.9929    0.0000 C   0  0
   22.1615   10.1122    0.0000 C   0  0
   21.4269    9.6915    0.0000 C   0  0
   20.6923    9.6915    0.0000 C   0  0
   19.9577   10.1122    0.0000 C   0  0
   19.2230    9.6915    0.0000 C   0  0
   18.4884    9.6915    0.0000 C   0  0
   17.7538   10.1122    0.0000 C   0  0
   17.0192    9.6915    0.0000 C   0  0
   16.2846    9.6915    0.0000 C   0  0
   15.5499   10.1122    0.0000 C   0  0
   14.8153    9.6915    0.0000 C   0  0
   14.0807    9.6915    0.0000 C   0  0
   13.3461   10.1122    0.0000 C   0  0
   12.6115    9.6915    0.0000 C   0  0
   11.8769    9.6915    0.0000 C   0  0
   11.1422   10.1122    0.0000 C   0  0
   10.4076    9.6915    0.0000 C   0  0
    9.6730    9.6915    0.0000 C   0  0
    8.9384   10.1122    0.0000 C   0  0
    8.2038    9.6915    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012400

> <Synonyms>
LMGL03012400

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012400

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25079

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3002    7.4126    0.0000 C   0  0
   21.5711    6.9928    0.0000 C   0  0  1  0  0  0
   20.8423    7.4126    0.0000 C   0  0
   20.1132    6.9928    0.0000 O   0  0
   19.3844    7.4126    0.0000 C   0  0
   19.3844    8.2550    0.0000 O   0  0
   21.1498    6.2639    0.0000 O   0  0
   20.4209    5.8427    0.0000 C   0  0
   20.4209    5.0000    0.0000 O   0  0
   19.6921    6.2639    0.0000 C   0  0
   18.6555    6.9928    0.0000 C   0  0
   22.3002    8.2543    0.0000 O   0  0
   22.8953    8.8496    0.0000 C   0  0
   22.8953    9.6913    0.0000 C   0  0
   23.6243    8.4286    0.0000 O   0  0
   18.9576    5.8427    0.0000 C   0  0
   18.2230    6.2639    0.0000 C   0  0
   17.4884    5.8427    0.0000 C   0  0
   16.7538    6.2639    0.0000 C   0  0
   16.0191    5.8427    0.0000 C   0  0
   15.2845    5.8427    0.0000 C   0  0
   14.5499    6.2639    0.0000 C   0  0
   13.8153    5.8427    0.0000 C   0  0
   13.0807    5.8427    0.0000 C   0  0
   12.3461    6.2639    0.0000 C   0  0
   11.6115    5.8427    0.0000 C   0  0
   10.8769    5.8427    0.0000 C   0  0
   10.1423    6.2639    0.0000 C   0  0
    9.4077    5.8427    0.0000 C   0  0
    8.6730    5.8427    0.0000 C   0  0
    7.9384    6.2639    0.0000 C   0  0
    7.2038    5.8427    0.0000 C   0  0
    6.4692    6.2639    0.0000 C   0  0
    5.7346    5.8427    0.0000 C   0  0
    5.0000    6.2639    0.0000 C   0  0
   17.9210    7.4126    0.0000 C   0  0
   17.1864    6.9928    0.0000 C   0  0
   16.4517    7.4126    0.0000 C   0  0
   15.7171    6.9928    0.0000 C   0  0
   14.9825    7.4126    0.0000 C   0  0
   14.2479    6.9928    0.0000 C   0  0
   13.5133    7.4126    0.0000 C   0  0
   12.7787    7.4126    0.0000 C   0  0
   12.0441    6.9928    0.0000 C   0  0
   11.3095    7.4126    0.0000 C   0  0
   10.5749    7.4126    0.0000 C   0  0
    9.8403    6.9928    0.0000 C   0  0
    9.1057    7.4126    0.0000 C   0  0
    8.3710    7.4126    0.0000 C   0  0
    7.6364    6.9928    0.0000 C   0  0
    6.9018    7.4126    0.0000 C   0  0
   22.1613   10.1122    0.0000 C   0  0
   21.4267    9.6914    0.0000 C   0  0
   20.6921    9.6914    0.0000 C   0  0
   19.9575   10.1122    0.0000 C   0  0
   19.2229    9.6914    0.0000 C   0  0
   18.4883    9.6914    0.0000 C   0  0
   17.7536   10.1122    0.0000 C   0  0
   17.0190    9.6914    0.0000 C   0  0
   16.2844    9.6914    0.0000 C   0  0
   15.5498   10.1122    0.0000 C   0  0
   14.8152    9.6914    0.0000 C   0  0
   14.0806    9.6914    0.0000 C   0  0
   13.3460   10.1122    0.0000 C   0  0
   12.6114    9.6914    0.0000 C   0  0
   11.8768    9.6914    0.0000 C   0  0
   11.1422   10.1122    0.0000 C   0  0
   10.4075    9.6914    0.0000 C   0  0
    9.6729    9.6914    0.0000 C   0  0
    8.9383   10.1122    0.0000 C   0  0
    8.2037    9.6914    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012401

> <Synonyms>
LMGL03012401

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012401

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25080

> <Molecular_Formula>
C65H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.75199

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1329    7.3893    0.0000 C   0  0
   21.4108    6.9736    0.0000 C   0  0  1  0  0  0
   20.6891    7.3893    0.0000 C   0  0
   19.9670    6.9736    0.0000 O   0  0
   19.2453    7.3893    0.0000 C   0  0
   19.2453    8.2236    0.0000 O   0  0
   20.9936    6.2517    0.0000 O   0  0
   20.2718    5.8345    0.0000 C   0  0
   20.2718    5.0000    0.0000 O   0  0
   19.5500    6.2517    0.0000 C   0  0
   18.5234    6.9736    0.0000 C   0  0
   22.1329    8.2229    0.0000 O   0  0
   22.7223    8.8123    0.0000 C   0  0
   22.7223    9.6459    0.0000 C   0  0
   23.4442    8.3954    0.0000 O   0  0
   18.8226    5.8345    0.0000 C   0  0
   18.0951    6.2517    0.0000 C   0  0
   17.3676    5.8345    0.0000 C   0  0
   16.6401    6.2517    0.0000 C   0  0
   15.9126    5.8345    0.0000 C   0  0
   15.1851    6.2517    0.0000 C   0  0
   14.4576    5.8345    0.0000 C   0  0
   13.7301    6.2517    0.0000 C   0  0
   13.0026    5.8345    0.0000 C   0  0
   12.2751    6.2517    0.0000 C   0  0
   11.5476    5.8345    0.0000 C   0  0
   10.8201    5.8345    0.0000 C   0  0
   10.0926    6.2517    0.0000 C   0  0
    9.3650    5.8345    0.0000 C   0  0
    8.6375    5.8345    0.0000 C   0  0
    7.9100    6.2517    0.0000 C   0  0
    7.1825    5.8345    0.0000 C   0  0
    6.4550    6.2517    0.0000 C   0  0
    5.7275    5.8345    0.0000 C   0  0
    5.0000    6.2517    0.0000 C   0  0
   17.7960    7.3893    0.0000 C   0  0
   17.0685    6.9736    0.0000 C   0  0
   16.3410    7.3893    0.0000 C   0  0
   15.6135    6.9736    0.0000 C   0  0
   14.8860    7.3893    0.0000 C   0  0
   14.1585    6.9736    0.0000 C   0  0
   13.4310    7.3893    0.0000 C   0  0
   12.7035    6.9736    0.0000 C   0  0
   11.9760    7.3893    0.0000 C   0  0
   11.2485    6.9736    0.0000 C   0  0
   10.5210    7.3893    0.0000 C   0  0
    9.7935    6.9736    0.0000 C   0  0
    9.0660    7.3893    0.0000 C   0  0
    8.3384    6.9736    0.0000 C   0  0
    7.6109    7.3893    0.0000 C   0  0
    6.8834    6.9736    0.0000 C   0  0
    6.1559    7.3893    0.0000 C   0  0
   21.9954   10.0627    0.0000 C   0  0
   21.2679    9.6460    0.0000 C   0  0
   20.5404    9.6460    0.0000 C   0  0
   19.8129   10.0627    0.0000 C   0  0
   19.0853    9.6460    0.0000 C   0  0
   18.3578    9.6460    0.0000 C   0  0
   17.6303   10.0627    0.0000 C   0  0
   16.9028    9.6460    0.0000 C   0  0
   16.1753    9.6460    0.0000 C   0  0
   15.4478   10.0627    0.0000 C   0  0
   14.7203    9.6460    0.0000 C   0  0
   13.9928    9.6460    0.0000 C   0  0
   13.2653   10.0627    0.0000 C   0  0
   12.5378    9.6460    0.0000 C   0  0
   11.8103    9.6460    0.0000 C   0  0
   11.0828   10.0627    0.0000 C   0  0
   10.3553    9.6460    0.0000 C   0  0
    9.6278    9.6460    0.0000 C   0  0
    8.9002   10.0627    0.0000 C   0  0
    8.1727    9.6460    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012402

> <Synonyms>
LMGL03012402

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012402

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25081

> <Molecular_Formula>
C66H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1609    7.3932    0.0000 C   0  0
   21.4377    6.9768    0.0000 C   0  0  1  0  0  0
   20.7147    7.3932    0.0000 C   0  0
   19.9915    6.9768    0.0000 O   0  0
   19.2686    7.3932    0.0000 C   0  0
   19.2686    8.2288    0.0000 O   0  0
   21.0198    6.2538    0.0000 O   0  0
   20.2967    5.8359    0.0000 C   0  0
   20.2967    5.0000    0.0000 O   0  0
   19.5738    6.2538    0.0000 C   0  0
   18.5455    6.9768    0.0000 C   0  0
   22.1609    8.2281    0.0000 O   0  0
   22.7512    8.8186    0.0000 C   0  0
   22.7512    9.6535    0.0000 C   0  0
   23.4744    8.4010    0.0000 O   0  0
   18.8452    5.8359    0.0000 C   0  0
   18.1165    6.2538    0.0000 C   0  0
   17.3878    5.8359    0.0000 C   0  0
   16.6591    6.2538    0.0000 C   0  0
   15.9304    5.8359    0.0000 C   0  0
   15.2017    6.2538    0.0000 C   0  0
   14.4730    5.8359    0.0000 C   0  0
   13.7444    6.2538    0.0000 C   0  0
   13.0157    6.2538    0.0000 C   0  0
   12.2870    5.8359    0.0000 C   0  0
   11.5583    6.2538    0.0000 C   0  0
   10.8296    6.2538    0.0000 C   0  0
   10.1009    5.8359    0.0000 C   0  0
    9.3722    6.2538    0.0000 C   0  0
    8.6435    6.2538    0.0000 C   0  0
    7.9148    5.8359    0.0000 C   0  0
    7.1861    6.2538    0.0000 C   0  0
    6.4574    5.8359    0.0000 C   0  0
    5.7287    6.2538    0.0000 C   0  0
    5.0000    5.8359    0.0000 C   0  0
   17.8170    7.3932    0.0000 C   0  0
   17.0883    6.9768    0.0000 C   0  0
   16.3596    7.3932    0.0000 C   0  0
   15.6309    6.9768    0.0000 C   0  0
   14.9022    7.3932    0.0000 C   0  0
   14.1735    6.9768    0.0000 C   0  0
   13.4448    7.3932    0.0000 C   0  0
   12.7161    6.9768    0.0000 C   0  0
   11.9874    7.3932    0.0000 C   0  0
   11.2587    6.9768    0.0000 C   0  0
   10.5300    7.3932    0.0000 C   0  0
    9.8013    6.9768    0.0000 C   0  0
    9.0726    7.3932    0.0000 C   0  0
    8.3439    6.9768    0.0000 C   0  0
    7.6152    7.3932    0.0000 C   0  0
    6.8865    6.9768    0.0000 C   0  0
    6.1578    7.3932    0.0000 C   0  0
    5.4291    6.9768    0.0000 C   0  0
   22.0231   10.0710    0.0000 C   0  0
   21.2945    9.6536    0.0000 C   0  0
   20.5658    9.6536    0.0000 C   0  0
   19.8371   10.0710    0.0000 C   0  0
   19.1084    9.6536    0.0000 C   0  0
   18.3797    9.6536    0.0000 C   0  0
   17.6510   10.0710    0.0000 C   0  0
   16.9223    9.6536    0.0000 C   0  0
   16.1936    9.6536    0.0000 C   0  0
   15.4649   10.0710    0.0000 C   0  0
   14.7362    9.6536    0.0000 C   0  0
   14.0075    9.6536    0.0000 C   0  0
   13.2788   10.0710    0.0000 C   0  0
   12.5501    9.6536    0.0000 C   0  0
   11.8214    9.6536    0.0000 C   0  0
   11.0927   10.0710    0.0000 C   0  0
   10.3640    9.6536    0.0000 C   0  0
    9.6353    9.6536    0.0000 C   0  0
    8.9066   10.0710    0.0000 C   0  0
    8.1779    9.6536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012403

> <Synonyms>
LMGL03012403

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012403

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25082

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1290    7.3887    0.0000 C   0  0
   21.4071    6.9731    0.0000 C   0  0  1  0  0  0
   20.6855    7.3887    0.0000 C   0  0
   19.9637    6.9731    0.0000 O   0  0
   19.2421    7.3887    0.0000 C   0  0
   19.2421    8.2228    0.0000 O   0  0
   20.9900    6.2514    0.0000 O   0  0
   20.2683    5.8343    0.0000 C   0  0
   20.2683    5.0000    0.0000 O   0  0
   19.5467    6.2514    0.0000 C   0  0
   18.5204    6.9731    0.0000 C   0  0
   22.1290    8.2221    0.0000 O   0  0
   22.7183    8.8115    0.0000 C   0  0
   22.7183    9.6449    0.0000 C   0  0
   23.4400    8.3947    0.0000 O   0  0
   18.8195    5.8343    0.0000 C   0  0
   18.0922    6.2514    0.0000 C   0  0
   17.3648    5.8343    0.0000 C   0  0
   16.6375    6.2514    0.0000 C   0  0
   15.9101    5.8343    0.0000 C   0  0
   15.1828    6.2514    0.0000 C   0  0
   14.4555    5.8343    0.0000 C   0  0
   13.7281    6.2514    0.0000 C   0  0
   13.0008    5.8343    0.0000 C   0  0
   12.2734    6.2514    0.0000 C   0  0
   11.5461    5.8343    0.0000 C   0  0
   10.8187    5.8343    0.0000 C   0  0
   10.0914    6.2514    0.0000 C   0  0
    9.3641    5.8343    0.0000 C   0  0
    8.6367    6.2514    0.0000 C   0  0
    7.9094    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4547    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7931    7.3887    0.0000 C   0  0
   17.0658    6.9731    0.0000 C   0  0
   16.3385    7.3887    0.0000 C   0  0
   15.6111    6.9731    0.0000 C   0  0
   14.8838    7.3887    0.0000 C   0  0
   14.1564    6.9731    0.0000 C   0  0
   13.4291    7.3887    0.0000 C   0  0
   12.7017    6.9731    0.0000 C   0  0
   11.9744    7.3887    0.0000 C   0  0
   11.2471    7.3887    0.0000 C   0  0
   10.5197    6.9731    0.0000 C   0  0
    9.7924    7.3887    0.0000 C   0  0
    9.0650    6.9731    0.0000 C   0  0
    8.3377    7.3887    0.0000 C   0  0
    7.6104    6.9731    0.0000 C   0  0
    6.8830    7.3887    0.0000 C   0  0
    6.1557    6.9731    0.0000 C   0  0
    5.4283    7.3887    0.0000 C   0  0
   21.9915   10.0616    0.0000 C   0  0
   21.2642    9.6450    0.0000 C   0  0
   20.5368    9.6450    0.0000 C   0  0
   19.8095   10.0616    0.0000 C   0  0
   19.0822    9.6450    0.0000 C   0  0
   18.3548    9.6450    0.0000 C   0  0
   17.6275   10.0616    0.0000 C   0  0
   16.9001    9.6450    0.0000 C   0  0
   16.1728    9.6450    0.0000 C   0  0
   15.4454   10.0616    0.0000 C   0  0
   14.7181    9.6450    0.0000 C   0  0
   13.9908    9.6450    0.0000 C   0  0
   13.2634   10.0616    0.0000 C   0  0
   12.5361    9.6450    0.0000 C   0  0
   11.8087    9.6450    0.0000 C   0  0
   11.0814   10.0616    0.0000 C   0  0
   10.3540    9.6450    0.0000 C   0  0
    9.6267    9.6450    0.0000 C   0  0
    8.8994   10.0616    0.0000 C   0  0
    8.1720    9.6450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012404

> <Synonyms>
LMGL03012404

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012404

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25083

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1288    7.3887    0.0000 C   0  0
   21.4069    6.9731    0.0000 C   0  0  1  0  0  0
   20.6853    7.3887    0.0000 C   0  0
   19.9635    6.9731    0.0000 O   0  0
   19.2419    7.3887    0.0000 C   0  0
   19.2419    8.2228    0.0000 O   0  0
   20.9898    6.2514    0.0000 O   0  0
   20.2681    5.8343    0.0000 C   0  0
   20.2681    5.0000    0.0000 O   0  0
   19.5466    6.2514    0.0000 C   0  0
   18.5202    6.9731    0.0000 C   0  0
   22.1288    8.2221    0.0000 O   0  0
   22.7180    8.8114    0.0000 C   0  0
   22.7180    9.6448    0.0000 C   0  0
   23.4398    8.3946    0.0000 O   0  0
   18.8193    5.8343    0.0000 C   0  0
   18.0920    6.2514    0.0000 C   0  0
   17.3647    5.8343    0.0000 C   0  0
   16.6373    6.2514    0.0000 C   0  0
   15.9100    5.8343    0.0000 C   0  0
   15.1827    6.2514    0.0000 C   0  0
   14.4553    5.8343    0.0000 C   0  0
   13.7280    6.2514    0.0000 C   0  0
   13.0007    5.8343    0.0000 C   0  0
   12.2733    6.2514    0.0000 C   0  0
   11.5460    5.8343    0.0000 C   0  0
   10.8187    6.2514    0.0000 C   0  0
   10.0913    5.8343    0.0000 C   0  0
    9.3640    6.2514    0.0000 C   0  0
    8.6367    5.8343    0.0000 C   0  0
    7.9093    6.2514    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4547    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7930    7.3887    0.0000 C   0  0
   17.0657    6.9731    0.0000 C   0  0
   16.3383    7.3887    0.0000 C   0  0
   15.6110    6.9731    0.0000 C   0  0
   14.8837    7.3887    0.0000 C   0  0
   14.1563    6.9731    0.0000 C   0  0
   13.4290    7.3887    0.0000 C   0  0
   12.7017    6.9731    0.0000 C   0  0
   11.9743    7.3887    0.0000 C   0  0
   11.2470    7.3887    0.0000 C   0  0
   10.5197    6.9731    0.0000 C   0  0
    9.7923    7.3887    0.0000 C   0  0
    9.0650    7.3887    0.0000 C   0  0
    8.3377    6.9731    0.0000 C   0  0
    7.6103    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1557    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9913   10.0615    0.0000 C   0  0
   21.2640    9.6449    0.0000 C   0  0
   20.5366    9.6449    0.0000 C   0  0
   19.8093   10.0615    0.0000 C   0  0
   19.0820    9.6449    0.0000 C   0  0
   18.3546    9.6449    0.0000 C   0  0
   17.6273   10.0615    0.0000 C   0  0
   16.9000    9.6449    0.0000 C   0  0
   16.1726    9.6449    0.0000 C   0  0
   15.4453   10.0615    0.0000 C   0  0
   14.7180    9.6449    0.0000 C   0  0
   13.9906    9.6449    0.0000 C   0  0
   13.2633   10.0615    0.0000 C   0  0
   12.5360    9.6449    0.0000 C   0  0
   11.8086    9.6449    0.0000 C   0  0
   11.0813   10.0615    0.0000 C   0  0
   10.3540    9.6449    0.0000 C   0  0
    9.6266    9.6449    0.0000 C   0  0
    8.8993   10.0615    0.0000 C   0  0
    8.1720    9.6449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012405

> <Synonyms>
LMGL03012405

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012405

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25084

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7354    7.3937    0.0000 C   0  0
   21.0120    6.9772    0.0000 C   0  0  1  0  0  0
   20.2889    7.3937    0.0000 C   0  0
   19.5655    6.9772    0.0000 O   0  0
   18.8424    7.3937    0.0000 C   0  0
   18.8424    8.2295    0.0000 O   0  0
   20.5940    6.2540    0.0000 O   0  0
   19.8708    5.8361    0.0000 C   0  0
   19.8708    5.0000    0.0000 O   0  0
   19.1477    6.2540    0.0000 C   0  0
   18.1192    6.9772    0.0000 C   0  0
   21.7354    8.2288    0.0000 O   0  0
   22.3258    8.8194    0.0000 C   0  0
   22.3258    9.6545    0.0000 C   0  0
   23.0491    8.4017    0.0000 O   0  0
   18.4190    5.8361    0.0000 C   0  0
   17.6901    6.2540    0.0000 C   0  0
   16.9613    5.8361    0.0000 C   0  0
   16.2324    6.2540    0.0000 C   0  0
   15.5036    5.8361    0.0000 C   0  0
   14.7747    6.2540    0.0000 C   0  0
   14.0459    5.8361    0.0000 C   0  0
   13.3170    6.2540    0.0000 C   0  0
   12.5882    5.8361    0.0000 C   0  0
   11.8593    6.2540    0.0000 C   0  0
   11.1305    5.8361    0.0000 C   0  0
   10.4016    6.2540    0.0000 C   0  0
    9.6728    5.8361    0.0000 C   0  0
    8.9439    6.2540    0.0000 C   0  0
    8.2150    5.8361    0.0000 C   0  0
    7.4862    6.2540    0.0000 C   0  0
    6.7573    5.8361    0.0000 C   0  0
    6.0285    6.2540    0.0000 C   0  0
    5.2996    5.8361    0.0000 C   0  0
   17.3905    7.3937    0.0000 C   0  0
   16.6616    6.9772    0.0000 C   0  0
   15.9328    7.3937    0.0000 C   0  0
   15.2039    6.9772    0.0000 C   0  0
   14.4751    7.3937    0.0000 C   0  0
   13.7462    6.9772    0.0000 C   0  0
   13.0174    6.9772    0.0000 C   0  0
   12.2885    7.3937    0.0000 C   0  0
   11.5597    6.9772    0.0000 C   0  0
   10.8308    6.9772    0.0000 C   0  0
   10.1020    7.3937    0.0000 C   0  0
    9.3731    6.9772    0.0000 C   0  0
    8.6443    6.9772    0.0000 C   0  0
    7.9154    7.3937    0.0000 C   0  0
    7.1866    6.9772    0.0000 C   0  0
    6.4577    7.3937    0.0000 C   0  0
    5.7289    6.9772    0.0000 C   0  0
    5.0000    7.3937    0.0000 C   0  0
   21.5976   10.0721    0.0000 C   0  0
   20.8687    9.6546    0.0000 C   0  0
   20.1399    9.6546    0.0000 C   0  0
   19.4110   10.0721    0.0000 C   0  0
   18.6822    9.6546    0.0000 C   0  0
   17.9533    9.6546    0.0000 C   0  0
   17.2245   10.0721    0.0000 C   0  0
   16.4956    9.6546    0.0000 C   0  0
   15.7668    9.6546    0.0000 C   0  0
   15.0379   10.0721    0.0000 C   0  0
   14.3091    9.6546    0.0000 C   0  0
   13.5802    9.6546    0.0000 C   0  0
   12.8514   10.0721    0.0000 C   0  0
   12.1225    9.6546    0.0000 C   0  0
   11.3937    9.6546    0.0000 C   0  0
   10.6648   10.0721    0.0000 C   0  0
    9.9360    9.6546    0.0000 C   0  0
    9.2071    9.6546    0.0000 C   0  0
    8.4782   10.0721    0.0000 C   0  0
    7.7494    9.6546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012406

> <Synonyms>
LMGL03012406

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012406

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25085

> <Molecular_Formula>
C66H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.83024

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9327    7.4219    0.0000 C   0  0
   21.2007    7.0005    0.0000 C   0  0  1  0  0  0
   20.4691    7.4219    0.0000 C   0  0
   19.7372    7.0005    0.0000 O   0  0
   19.0056    7.4219    0.0000 C   0  0
   19.0056    8.2676    0.0000 O   0  0
   20.7778    6.2688    0.0000 O   0  0
   20.0461    5.8459    0.0000 C   0  0
   20.0461    5.0000    0.0000 O   0  0
   19.3145    6.2688    0.0000 C   0  0
   18.2739    7.0005    0.0000 C   0  0
   21.9327    8.2669    0.0000 O   0  0
   22.5301    8.8644    0.0000 C   0  0
   22.5301    9.7094    0.0000 C   0  0
   23.2619    8.4418    0.0000 O   0  0
   18.5772    5.8459    0.0000 C   0  0
   17.8397    6.2688    0.0000 C   0  0
   17.1023    5.8459    0.0000 C   0  0
   16.3648    5.8459    0.0000 C   0  0
   15.6274    6.2688    0.0000 C   0  0
   14.8900    5.8459    0.0000 C   0  0
   14.1525    5.8459    0.0000 C   0  0
   13.4151    6.2688    0.0000 C   0  0
   12.6776    5.8459    0.0000 C   0  0
   11.9402    5.8459    0.0000 C   0  0
   11.2027    6.2688    0.0000 C   0  0
   10.4653    5.8459    0.0000 C   0  0
    9.7278    5.8459    0.0000 C   0  0
    8.9904    6.2688    0.0000 C   0  0
    8.2530    5.8459    0.0000 C   0  0
    7.5155    5.8459    0.0000 C   0  0
    6.7781    6.2688    0.0000 C   0  0
    6.0406    5.8459    0.0000 C   0  0
   17.5366    7.4219    0.0000 C   0  0
   16.7991    7.0005    0.0000 C   0  0
   16.0617    7.4219    0.0000 C   0  0
   15.3242    7.4219    0.0000 C   0  0
   14.5868    7.0005    0.0000 C   0  0
   13.8493    7.4219    0.0000 C   0  0
   13.1119    7.4219    0.0000 C   0  0
   12.3745    7.0005    0.0000 C   0  0
   11.6370    7.4219    0.0000 C   0  0
   10.8996    7.4219    0.0000 C   0  0
   10.1621    7.0005    0.0000 C   0  0
    9.4247    7.4219    0.0000 C   0  0
    8.6872    7.4219    0.0000 C   0  0
    7.9498    7.0005    0.0000 C   0  0
    7.2123    7.4219    0.0000 C   0  0
    6.4749    7.0005    0.0000 C   0  0
    5.7374    7.4219    0.0000 C   0  0
    5.0000    7.0005    0.0000 C   0  0
   21.7933   10.1319    0.0000 C   0  0
   21.0558    9.7095    0.0000 C   0  0
   20.3184    9.7095    0.0000 C   0  0
   19.5809   10.1319    0.0000 C   0  0
   18.8435    9.7095    0.0000 C   0  0
   18.1060    9.7095    0.0000 C   0  0
   17.3686   10.1319    0.0000 C   0  0
   16.6311    9.7095    0.0000 C   0  0
   15.8937    9.7095    0.0000 C   0  0
   15.1563   10.1319    0.0000 C   0  0
   14.4188    9.7095    0.0000 C   0  0
   13.6814    9.7095    0.0000 C   0  0
   12.9439   10.1319    0.0000 C   0  0
   12.2065    9.7095    0.0000 C   0  0
   11.4690    9.7095    0.0000 C   0  0
   10.7316   10.1319    0.0000 C   0  0
    9.9941    9.7095    0.0000 C   0  0
    9.2567    9.7095    0.0000 C   0  0
    8.5193   10.1319    0.0000 C   0  0
    7.7818    9.7095    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012407

> <Synonyms>
LMGL03012407

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012407

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25086

> <Molecular_Formula>
C65H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.72069

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.9551    7.3624    0.0000 C   0  0
   22.2412    6.9514    0.0000 C   0  0  1  0  0  0
   21.5276    7.3624    0.0000 C   0  0
   20.8137    6.9514    0.0000 O   0  0
   20.1000    7.3624    0.0000 C   0  0
   20.1000    8.1873    0.0000 O   0  0
   21.8287    6.2376    0.0000 O   0  0
   21.1150    5.8251    0.0000 C   0  0
   21.1150    5.0000    0.0000 O   0  0
   20.4013    6.2376    0.0000 C   0  0
   19.3863    6.9514    0.0000 C   0  0
   22.9551    8.1866    0.0000 O   0  0
   23.5379    8.7694    0.0000 C   0  0
   23.5379    9.5937    0.0000 C   0  0
   24.2517    8.3572    0.0000 O   0  0
   19.6821    5.8251    0.0000 C   0  0
   18.9628    6.2376    0.0000 C   0  0
   18.2435    5.8251    0.0000 C   0  0
   17.5242    6.2376    0.0000 C   0  0
   16.8048    5.8251    0.0000 C   0  0
   16.0855    6.2376    0.0000 C   0  0
   15.3662    5.8251    0.0000 C   0  0
   14.6469    6.2376    0.0000 C   0  0
   13.9276    5.8251    0.0000 C   0  0
   13.2082    6.2376    0.0000 C   0  0
   12.4889    5.8251    0.0000 C   0  0
   11.7696    5.8251    0.0000 C   0  0
   11.0503    6.2376    0.0000 C   0  0
   10.3310    5.8251    0.0000 C   0  0
    9.6116    6.2376    0.0000 C   0  0
    8.8923    5.8251    0.0000 C   0  0
    8.1730    6.2376    0.0000 C   0  0
    7.4537    5.8251    0.0000 C   0  0
    6.7344    6.2376    0.0000 C   0  0
    6.0150    5.8251    0.0000 C   0  0
   18.6671    7.3624    0.0000 C   0  0
   17.9478    6.9514    0.0000 C   0  0
   17.2284    7.3624    0.0000 C   0  0
   16.5091    6.9514    0.0000 C   0  0
   15.7898    7.3624    0.0000 C   0  0
   15.0705    6.9514    0.0000 C   0  0
   14.3512    7.3624    0.0000 C   0  0
   13.6318    6.9514    0.0000 C   0  0
   12.9125    7.3624    0.0000 C   0  0
   12.1932    6.9514    0.0000 C   0  0
   11.4739    7.3624    0.0000 C   0  0
   10.7546    6.9514    0.0000 C   0  0
   10.0352    7.3624    0.0000 C   0  0
    9.3159    6.9514    0.0000 C   0  0
    8.5966    7.3624    0.0000 C   0  0
    7.8773    6.9514    0.0000 C   0  0
    7.1580    7.3624    0.0000 C   0  0
    6.4386    6.9514    0.0000 C   0  0
    5.7193    7.3624    0.0000 C   0  0
    5.0000    6.9514    0.0000 C   0  0
   22.8192   10.0058    0.0000 C   0  0
   22.0998    9.5938    0.0000 C   0  0
   21.3805   10.0058    0.0000 C   0  0
   20.6612    9.5938    0.0000 C   0  0
   19.9419   10.0058    0.0000 C   0  0
   19.2226    9.5938    0.0000 C   0  0
   18.5032   10.0058    0.0000 C   0  0
   17.7839    9.5938    0.0000 C   0  0
   17.0646   10.0058    0.0000 C   0  0
   16.3453    9.5938    0.0000 C   0  0
   15.6260   10.0058    0.0000 C   0  0
   14.9066   10.0058    0.0000 C   0  0
   14.1873    9.5938    0.0000 C   0  0
   13.4680   10.0058    0.0000 C   0  0
   12.7487    9.5938    0.0000 C   0  0
   12.0294   10.0058    0.0000 C   0  0
   11.3100    9.5938    0.0000 C   0  0
   10.5907   10.0058    0.0000 C   0  0
    9.8714    9.5938    0.0000 C   0  0
    9.1521   10.0058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012408

> <Synonyms>
LMGL03012408

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012408

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25087

> <Molecular_Formula>
C69H130O6

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1054.98674

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2237    7.4019    0.0000 C   0  0
   21.4978    6.9840    0.0000 C   0  0  1  0  0  0
   20.7722    7.4019    0.0000 C   0  0
   20.0464    6.9840    0.0000 O   0  0
   19.3208    7.4019    0.0000 C   0  0
   19.3208    8.2407    0.0000 O   0  0
   21.0784    6.2584    0.0000 O   0  0
   20.3527    5.8389    0.0000 C   0  0
   20.3527    5.0000    0.0000 O   0  0
   19.6272    6.2584    0.0000 C   0  0
   18.5951    6.9840    0.0000 C   0  0
   22.2237    8.2399    0.0000 O   0  0
   22.8162    8.8325    0.0000 C   0  0
   22.8162    9.6706    0.0000 C   0  0
   23.5420    8.4134    0.0000 O   0  0
   18.8959    5.8389    0.0000 C   0  0
   18.1645    6.2584    0.0000 C   0  0
   17.4332    5.8389    0.0000 C   0  0
   16.7018    6.2584    0.0000 C   0  0
   15.9704    5.8389    0.0000 C   0  0
   15.2391    6.2584    0.0000 C   0  0
   14.5077    5.8389    0.0000 C   0  0
   13.7764    6.2584    0.0000 C   0  0
   13.0450    6.2584    0.0000 C   0  0
   12.3136    5.8389    0.0000 C   0  0
   11.5823    6.2584    0.0000 C   0  0
   10.8509    6.2584    0.0000 C   0  0
   10.1195    5.8389    0.0000 C   0  0
    9.3882    6.2584    0.0000 C   0  0
    8.6568    6.2584    0.0000 C   0  0
    7.9255    5.8389    0.0000 C   0  0
    7.1941    6.2584    0.0000 C   0  0
    6.4627    5.8389    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   17.8639    7.4019    0.0000 C   0  0
   17.1325    6.9840    0.0000 C   0  0
   16.4011    7.4019    0.0000 C   0  0
   15.6698    7.4019    0.0000 C   0  0
   14.9384    6.9840    0.0000 C   0  0
   14.2070    7.4019    0.0000 C   0  0
   13.4757    7.4019    0.0000 C   0  0
   12.7443    6.9840    0.0000 C   0  0
   12.0130    7.4019    0.0000 C   0  0
   11.2816    7.4019    0.0000 C   0  0
   10.5502    6.9840    0.0000 C   0  0
    9.8189    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3561    6.9840    0.0000 C   0  0
    7.6248    7.4019    0.0000 C   0  0
    6.8934    7.4019    0.0000 C   0  0
    6.1621    6.9840    0.0000 C   0  0
    5.4307    7.4019    0.0000 C   0  0
   22.0855   10.0896    0.0000 C   0  0
   21.3541    9.6707    0.0000 C   0  0
   20.6227   10.0896    0.0000 C   0  0
   19.8914    9.6707    0.0000 C   0  0
   19.1600   10.0896    0.0000 C   0  0
   18.4286    9.6707    0.0000 C   0  0
   17.6973   10.0896    0.0000 C   0  0
   16.9659    9.6707    0.0000 C   0  0
   16.2345    9.6707    0.0000 C   0  0
   15.5032   10.0896    0.0000 C   0  0
   14.7718    9.6707    0.0000 C   0  0
   14.0405    9.6707    0.0000 C   0  0
   13.3091   10.0896    0.0000 C   0  0
   12.5777    9.6707    0.0000 C   0  0
   11.8464    9.6707    0.0000 C   0  0
   11.1150   10.0896    0.0000 C   0  0
   10.3836    9.6707    0.0000 C   0  0
    9.6523   10.0896    0.0000 C   0  0
    8.9209    9.6707    0.0000 C   0  0
    8.1896   10.0896    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012409

> <Synonyms>
LMGL03012409

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012409

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25088

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2989    7.3710    0.0000 C   0  0
   21.5824    6.9585    0.0000 C   0  0  1  0  0  0
   20.8661    7.3710    0.0000 C   0  0
   20.1496    6.9585    0.0000 O   0  0
   19.4334    7.3710    0.0000 C   0  0
   19.4334    8.1990    0.0000 O   0  0
   21.1684    6.2422    0.0000 O   0  0
   20.4520    5.8281    0.0000 C   0  0
   20.4520    5.0000    0.0000 O   0  0
   19.7358    6.2422    0.0000 C   0  0
   18.7170    6.9585    0.0000 C   0  0
   22.2989    8.1983    0.0000 O   0  0
   22.8838    8.7832    0.0000 C   0  0
   22.8838    9.6105    0.0000 C   0  0
   23.6002    8.3695    0.0000 O   0  0
   19.0139    5.8281    0.0000 C   0  0
   18.2920    6.2422    0.0000 C   0  0
   17.5700    5.8281    0.0000 C   0  0
   16.8481    6.2422    0.0000 C   0  0
   16.1261    5.8281    0.0000 C   0  0
   15.4042    6.2422    0.0000 C   0  0
   14.6822    5.8281    0.0000 C   0  0
   13.9603    6.2422    0.0000 C   0  0
   13.2383    5.8281    0.0000 C   0  0
   12.5163    6.2422    0.0000 C   0  0
   11.7944    5.8281    0.0000 C   0  0
   11.0724    5.8281    0.0000 C   0  0
   10.3505    6.2422    0.0000 C   0  0
    9.6285    5.8281    0.0000 C   0  0
    8.9066    6.2422    0.0000 C   0  0
    8.1846    5.8281    0.0000 C   0  0
    7.4627    6.2422    0.0000 C   0  0
    6.7407    5.8281    0.0000 C   0  0
    6.0188    6.2422    0.0000 C   0  0
    5.2968    5.8281    0.0000 C   0  0
   17.9952    7.3710    0.0000 C   0  0
   17.2732    6.9585    0.0000 C   0  0
   16.5513    7.3710    0.0000 C   0  0
   15.8293    6.9585    0.0000 C   0  0
   15.1074    7.3710    0.0000 C   0  0
   14.3854    6.9585    0.0000 C   0  0
   13.6634    7.3710    0.0000 C   0  0
   12.9415    6.9585    0.0000 C   0  0
   12.2195    7.3710    0.0000 C   0  0
   11.4976    6.9585    0.0000 C   0  0
   10.7756    7.3710    0.0000 C   0  0
   10.0537    6.9585    0.0000 C   0  0
    9.3317    7.3710    0.0000 C   0  0
    8.6098    6.9585    0.0000 C   0  0
    7.8878    7.3710    0.0000 C   0  0
    7.1659    6.9585    0.0000 C   0  0
    6.4439    7.3710    0.0000 C   0  0
    5.7220    6.9585    0.0000 C   0  0
    5.0000    7.3710    0.0000 C   0  0
   22.1625   10.0241    0.0000 C   0  0
   21.4405    9.6106    0.0000 C   0  0
   20.7185   10.0241    0.0000 C   0  0
   19.9966    9.6106    0.0000 C   0  0
   19.2746   10.0241    0.0000 C   0  0
   18.5527    9.6106    0.0000 C   0  0
   17.8307   10.0241    0.0000 C   0  0
   17.1088    9.6106    0.0000 C   0  0
   16.3868    9.6106    0.0000 C   0  0
   15.6649   10.0241    0.0000 C   0  0
   14.9429    9.6106    0.0000 C   0  0
   14.2210    9.6106    0.0000 C   0  0
   13.4990   10.0241    0.0000 C   0  0
   12.7771    9.6106    0.0000 C   0  0
   12.0551    9.6106    0.0000 C   0  0
   11.3331   10.0241    0.0000 C   0  0
   10.6112    9.6106    0.0000 C   0  0
    9.8892   10.0241    0.0000 C   0  0
    9.1673    9.6106    0.0000 C   0  0
    8.4453   10.0241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012410

> <Synonyms>
LMGL03012410

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012410

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25089

> <Molecular_Formula>
C68H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.93979

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.9869    7.3666    0.0000 C   0  0
   22.2717    6.9548    0.0000 C   0  0  1  0  0  0
   21.5568    7.3666    0.0000 C   0  0
   20.8417    6.9548    0.0000 O   0  0
   20.1268    7.3666    0.0000 C   0  0
   20.1268    8.1929    0.0000 O   0  0
   21.8585    6.2398    0.0000 O   0  0
   21.1435    5.8266    0.0000 C   0  0
   21.1435    5.0000    0.0000 O   0  0
   20.4286    6.2398    0.0000 C   0  0
   19.4118    6.9548    0.0000 C   0  0
   22.9869    8.1922    0.0000 O   0  0
   23.5707    8.7761    0.0000 C   0  0
   23.5707    9.6018    0.0000 C   0  0
   24.2858    8.3632    0.0000 O   0  0
   19.7081    5.8266    0.0000 C   0  0
   18.9875    6.2398    0.0000 C   0  0
   18.2669    5.8266    0.0000 C   0  0
   17.5463    6.2398    0.0000 C   0  0
   16.8257    5.8266    0.0000 C   0  0
   16.1052    6.2398    0.0000 C   0  0
   15.3846    5.8266    0.0000 C   0  0
   14.6640    6.2398    0.0000 C   0  0
   13.9434    5.8266    0.0000 C   0  0
   13.2228    6.2398    0.0000 C   0  0
   12.5022    5.8266    0.0000 C   0  0
   11.7816    6.2398    0.0000 C   0  0
   11.0610    5.8266    0.0000 C   0  0
   10.3404    6.2398    0.0000 C   0  0
    9.6198    5.8266    0.0000 C   0  0
    8.8992    6.2398    0.0000 C   0  0
    8.1786    5.8266    0.0000 C   0  0
    7.4580    6.2398    0.0000 C   0  0
    6.7374    5.8266    0.0000 C   0  0
    6.0168    6.2398    0.0000 C   0  0
   18.6913    7.3666    0.0000 C   0  0
   17.9707    6.9548    0.0000 C   0  0
   17.2501    7.3666    0.0000 C   0  0
   16.5295    6.9548    0.0000 C   0  0
   15.8089    7.3666    0.0000 C   0  0
   15.0883    6.9548    0.0000 C   0  0
   14.3677    7.3666    0.0000 C   0  0
   13.6471    6.9548    0.0000 C   0  0
   12.9265    7.3666    0.0000 C   0  0
   12.2059    6.9548    0.0000 C   0  0
   11.4853    7.3666    0.0000 C   0  0
   10.7648    6.9548    0.0000 C   0  0
   10.0442    7.3666    0.0000 C   0  0
    9.3236    6.9548    0.0000 C   0  0
    8.6030    7.3666    0.0000 C   0  0
    7.8824    6.9548    0.0000 C   0  0
    7.1618    7.3666    0.0000 C   0  0
    6.4412    6.9548    0.0000 C   0  0
    5.7206    7.3666    0.0000 C   0  0
    5.0000    6.9548    0.0000 C   0  0
   22.8507   10.0146    0.0000 C   0  0
   22.1301    9.6019    0.0000 C   0  0
   21.4095   10.0146    0.0000 C   0  0
   20.6889    9.6019    0.0000 C   0  0
   19.9683   10.0146    0.0000 C   0  0
   19.2477    9.6019    0.0000 C   0  0
   18.5271   10.0146    0.0000 C   0  0
   17.8066    9.6019    0.0000 C   0  0
   17.0860    9.6019    0.0000 C   0  0
   16.3654   10.0146    0.0000 C   0  0
   15.6448    9.6019    0.0000 C   0  0
   14.9242    9.6019    0.0000 C   0  0
   14.2036   10.0146    0.0000 C   0  0
   13.4830    9.6019    0.0000 C   0  0
   12.7624    9.6019    0.0000 C   0  0
   12.0418   10.0146    0.0000 C   0  0
   11.3212    9.6019    0.0000 C   0  0
   10.6006   10.0146    0.0000 C   0  0
    9.8800    9.6019    0.0000 C   0  0
    9.1594   10.0146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012411

> <Synonyms>
LMGL03012411

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012411

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25090

> <Molecular_Formula>
C69H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1052.97109

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.0973    7.3843    0.0000 C   0  0
   21.3768    6.9695    0.0000 C   0  0  1  0  0  0
   20.6565    7.3843    0.0000 C   0  0
   19.9360    6.9695    0.0000 O   0  0
   19.2157    7.3843    0.0000 C   0  0
   19.2157    8.2169    0.0000 O   0  0
   20.9604    6.2491    0.0000 O   0  0
   20.2401    5.8328    0.0000 C   0  0
   20.2401    5.0000    0.0000 O   0  0
   19.5198    6.2491    0.0000 C   0  0
   18.4954    6.9695    0.0000 C   0  0
   22.0973    8.2162    0.0000 O   0  0
   22.6855    8.8044    0.0000 C   0  0
   22.6855    9.6363    0.0000 C   0  0
   23.4059    8.3884    0.0000 O   0  0
   18.7939    5.8328    0.0000 C   0  0
   18.0679    6.2491    0.0000 C   0  0
   17.3419    5.8328    0.0000 C   0  0
   16.6159    6.2491    0.0000 C   0  0
   15.8900    5.8328    0.0000 C   0  0
   15.1640    6.2491    0.0000 C   0  0
   14.4380    5.8328    0.0000 C   0  0
   13.7120    6.2491    0.0000 C   0  0
   12.9860    5.8328    0.0000 C   0  0
   12.2600    6.2491    0.0000 C   0  0
   11.5340    5.8328    0.0000 C   0  0
   10.8080    5.8328    0.0000 C   0  0
   10.0820    6.2491    0.0000 C   0  0
    9.3560    5.8328    0.0000 C   0  0
    8.6300    5.8328    0.0000 C   0  0
    7.9040    6.2491    0.0000 C   0  0
    7.1780    5.8328    0.0000 C   0  0
    6.4520    6.2491    0.0000 C   0  0
    5.7260    5.8328    0.0000 C   0  0
    5.0000    6.2491    0.0000 C   0  0
   17.7695    7.3843    0.0000 C   0  0
   17.0435    6.9695    0.0000 C   0  0
   16.3175    7.3843    0.0000 C   0  0
   15.5915    6.9695    0.0000 C   0  0
   14.8655    7.3843    0.0000 C   0  0
   14.1395    6.9695    0.0000 C   0  0
   13.4135    6.9695    0.0000 C   0  0
   12.6875    7.3843    0.0000 C   0  0
   11.9615    6.9695    0.0000 C   0  0
   11.2355    6.9695    0.0000 C   0  0
   10.5095    7.3843    0.0000 C   0  0
    9.7835    6.9695    0.0000 C   0  0
    9.0575    6.9695    0.0000 C   0  0
    8.3315    7.3843    0.0000 C   0  0
    7.6055    6.9695    0.0000 C   0  0
    6.8795    7.3843    0.0000 C   0  0
    6.1535    6.9695    0.0000 C   0  0
    5.4275    7.3843    0.0000 C   0  0
   21.9601   10.0522    0.0000 C   0  0
   21.2341    9.6364    0.0000 C   0  0
   20.5081   10.0522    0.0000 C   0  0
   19.7821    9.6364    0.0000 C   0  0
   19.0561   10.0522    0.0000 C   0  0
   18.3301    9.6364    0.0000 C   0  0
   17.6041   10.0522    0.0000 C   0  0
   16.8781    9.6364    0.0000 C   0  0
   16.1521   10.0522    0.0000 C   0  0
   15.4261    9.6364    0.0000 C   0  0
   14.7001   10.0522    0.0000 C   0  0
   13.9741   10.0522    0.0000 C   0  0
   13.2481    9.6364    0.0000 C   0  0
   12.5221   10.0522    0.0000 C   0  0
   11.7961   10.0522    0.0000 C   0  0
   11.0701    9.6364    0.0000 C   0  0
   10.3441   10.0522    0.0000 C   0  0
    9.6181    9.6364    0.0000 C   0  0
    8.8921   10.0522    0.0000 C   0  0
    8.1662    9.6364    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012412

> <Synonyms>
LMGL03012412

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012412

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25091

> <Molecular_Formula>
C67H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1603    7.3931    0.0000 C   0  0
   21.4371    6.9767    0.0000 C   0  0  1  0  0  0
   20.7142    7.3931    0.0000 C   0  0
   19.9910    6.9767    0.0000 O   0  0
   19.2681    7.3931    0.0000 C   0  0
   19.2681    8.2287    0.0000 O   0  0
   21.0192    6.2537    0.0000 O   0  0
   20.2962    5.8358    0.0000 C   0  0
   20.2962    5.0000    0.0000 O   0  0
   19.5733    6.2537    0.0000 C   0  0
   18.5451    6.9767    0.0000 C   0  0
   22.1603    8.2280    0.0000 O   0  0
   22.7506    8.8184    0.0000 C   0  0
   22.7506    9.6534    0.0000 C   0  0
   23.4737    8.4009    0.0000 O   0  0
   18.8448    5.8358    0.0000 C   0  0
   18.1161    6.2537    0.0000 C   0  0
   17.3874    5.8358    0.0000 C   0  0
   16.6587    6.2537    0.0000 C   0  0
   15.9301    5.8358    0.0000 C   0  0
   15.2014    6.2537    0.0000 C   0  0
   14.4727    5.8358    0.0000 C   0  0
   13.7441    6.2537    0.0000 C   0  0
   13.0154    6.2537    0.0000 C   0  0
   12.2867    5.8358    0.0000 C   0  0
   11.5580    6.2537    0.0000 C   0  0
   10.8294    6.2537    0.0000 C   0  0
   10.1007    5.8358    0.0000 C   0  0
    9.3720    6.2537    0.0000 C   0  0
    8.6434    6.2537    0.0000 C   0  0
    7.9147    5.8358    0.0000 C   0  0
    7.1860    6.2537    0.0000 C   0  0
    6.4573    5.8358    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8358    0.0000 C   0  0
   17.8165    7.3931    0.0000 C   0  0
   17.0879    6.9767    0.0000 C   0  0
   16.3592    7.3931    0.0000 C   0  0
   15.6305    7.3931    0.0000 C   0  0
   14.9018    6.9767    0.0000 C   0  0
   14.1732    7.3931    0.0000 C   0  0
   13.4445    7.3931    0.0000 C   0  0
   12.7158    6.9767    0.0000 C   0  0
   11.9872    7.3931    0.0000 C   0  0
   11.2585    7.3931    0.0000 C   0  0
   10.5298    6.9767    0.0000 C   0  0
    9.8011    7.3931    0.0000 C   0  0
    9.0725    7.3931    0.0000 C   0  0
    8.3438    6.9767    0.0000 C   0  0
    7.6151    7.3931    0.0000 C   0  0
    6.8865    6.9767    0.0000 C   0  0
    6.1578    7.3931    0.0000 C   0  0
    5.4291    6.9767    0.0000 C   0  0
   22.0226   10.0708    0.0000 C   0  0
   21.2939    9.6535    0.0000 C   0  0
   20.5652   10.0708    0.0000 C   0  0
   19.8366    9.6535    0.0000 C   0  0
   19.1079   10.0708    0.0000 C   0  0
   18.3792    9.6535    0.0000 C   0  0
   17.6505   10.0708    0.0000 C   0  0
   16.9219    9.6535    0.0000 C   0  0
   16.1932   10.0708    0.0000 C   0  0
   15.4645    9.6535    0.0000 C   0  0
   14.7359   10.0708    0.0000 C   0  0
   14.0072   10.0708    0.0000 C   0  0
   13.2785    9.6535    0.0000 C   0  0
   12.5498   10.0708    0.0000 C   0  0
   11.8212   10.0708    0.0000 C   0  0
   11.0925    9.6535    0.0000 C   0  0
   10.3638   10.0708    0.0000 C   0  0
    9.6352    9.6535    0.0000 C   0  0
    8.9065   10.0708    0.0000 C   0  0
    8.1778    9.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012413

> <Synonyms>
LMGL03012413

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012413

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25092

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1284    7.3886    0.0000 C   0  0
   21.4066    6.9731    0.0000 C   0  0  1  0  0  0
   20.6850    7.3886    0.0000 C   0  0
   19.9632    6.9731    0.0000 O   0  0
   19.2416    7.3886    0.0000 C   0  0
   19.2416    8.2227    0.0000 O   0  0
   20.9895    6.2514    0.0000 O   0  0
   20.2678    5.8343    0.0000 C   0  0
   20.2678    5.0000    0.0000 O   0  0
   19.5463    6.2514    0.0000 C   0  0
   18.5199    6.9731    0.0000 C   0  0
   22.1284    8.2220    0.0000 O   0  0
   22.7177    8.8113    0.0000 C   0  0
   22.7177    9.6447    0.0000 C   0  0
   23.4394    8.3946    0.0000 O   0  0
   18.8190    5.8343    0.0000 C   0  0
   18.0917    6.2514    0.0000 C   0  0
   17.3644    5.8343    0.0000 C   0  0
   16.6371    6.2514    0.0000 C   0  0
   15.9098    5.8343    0.0000 C   0  0
   15.1825    6.2514    0.0000 C   0  0
   14.4551    5.8343    0.0000 C   0  0
   13.7278    6.2514    0.0000 C   0  0
   13.0005    5.8343    0.0000 C   0  0
   12.2732    6.2514    0.0000 C   0  0
   11.5459    5.8343    0.0000 C   0  0
   10.8185    5.8343    0.0000 C   0  0
   10.0912    6.2514    0.0000 C   0  0
    9.3639    5.8343    0.0000 C   0  0
    8.6366    6.2514    0.0000 C   0  0
    7.9093    5.8343    0.0000 C   0  0
    7.1820    6.2514    0.0000 C   0  0
    6.4546    5.8343    0.0000 C   0  0
    5.7273    6.2514    0.0000 C   0  0
    5.0000    5.8343    0.0000 C   0  0
   17.7927    7.3886    0.0000 C   0  0
   17.0654    6.9731    0.0000 C   0  0
   16.3381    7.3886    0.0000 C   0  0
   15.6108    7.3886    0.0000 C   0  0
   14.8834    6.9731    0.0000 C   0  0
   14.1561    7.3886    0.0000 C   0  0
   13.4288    7.3886    0.0000 C   0  0
   12.7015    6.9731    0.0000 C   0  0
   11.9742    7.3886    0.0000 C   0  0
   11.2469    7.3886    0.0000 C   0  0
   10.5195    6.9731    0.0000 C   0  0
    9.7922    7.3886    0.0000 C   0  0
    9.0649    7.3886    0.0000 C   0  0
    8.3376    6.9731    0.0000 C   0  0
    7.6103    7.3886    0.0000 C   0  0
    6.8829    7.3886    0.0000 C   0  0
    6.1556    6.9731    0.0000 C   0  0
    5.4283    7.3886    0.0000 C   0  0
   21.9910   10.0614    0.0000 C   0  0
   21.2636    9.6448    0.0000 C   0  0
   20.5363   10.0614    0.0000 C   0  0
   19.8090    9.6448    0.0000 C   0  0
   19.0817   10.0614    0.0000 C   0  0
   18.3544    9.6448    0.0000 C   0  0
   17.6271   10.0614    0.0000 C   0  0
   16.8997    9.6448    0.0000 C   0  0
   16.1724   10.0614    0.0000 C   0  0
   15.4451    9.6448    0.0000 C   0  0
   14.7178   10.0614    0.0000 C   0  0
   13.9905   10.0614    0.0000 C   0  0
   13.2631    9.6448    0.0000 C   0  0
   12.5358   10.0614    0.0000 C   0  0
   11.8085   10.0614    0.0000 C   0  0
   11.0812    9.6448    0.0000 C   0  0
   10.3539   10.0614    0.0000 C   0  0
    9.6266    9.6448    0.0000 C   0  0
    8.8992   10.0614    0.0000 C   0  0
    8.1719    9.6448    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012414

> <Synonyms>
LMGL03012414

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012414

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25093

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2367    7.3625    0.0000 C   0  0
   21.5228    6.9515    0.0000 C   0  0  1  0  0  0
   20.8091    7.3625    0.0000 C   0  0
   20.0951    6.9515    0.0000 O   0  0
   19.3815    7.3625    0.0000 C   0  0
   19.3815    8.1875    0.0000 O   0  0
   21.1102    6.2377    0.0000 O   0  0
   20.3965    5.8252    0.0000 C   0  0
   20.3965    5.0000    0.0000 O   0  0
   19.6828    6.2377    0.0000 C   0  0
   18.6677    6.9515    0.0000 C   0  0
   22.2367    8.1868    0.0000 O   0  0
   22.8195    8.7696    0.0000 C   0  0
   22.8195    9.5939    0.0000 C   0  0
   23.5334    8.3574    0.0000 O   0  0
   18.9635    5.8252    0.0000 C   0  0
   18.2442    6.2377    0.0000 C   0  0
   17.5248    5.8252    0.0000 C   0  0
   16.8055    6.2377    0.0000 C   0  0
   16.0861    5.8252    0.0000 C   0  0
   15.3667    6.2377    0.0000 C   0  0
   14.6474    5.8252    0.0000 C   0  0
   13.9280    6.2377    0.0000 C   0  0
   13.2087    5.8252    0.0000 C   0  0
   12.4893    6.2377    0.0000 C   0  0
   11.7700    5.8252    0.0000 C   0  0
   11.0506    6.2377    0.0000 C   0  0
   10.3312    5.8252    0.0000 C   0  0
    9.6119    6.2377    0.0000 C   0  0
    8.8925    5.8252    0.0000 C   0  0
    8.1732    6.2377    0.0000 C   0  0
    7.4538    5.8252    0.0000 C   0  0
    6.7345    6.2377    0.0000 C   0  0
    6.0151    5.8252    0.0000 C   0  0
    5.2957    6.2377    0.0000 C   0  0
   17.9484    7.3625    0.0000 C   0  0
   17.2291    6.9515    0.0000 C   0  0
   16.5097    7.3625    0.0000 C   0  0
   15.7904    6.9515    0.0000 C   0  0
   15.0710    7.3625    0.0000 C   0  0
   14.3517    6.9515    0.0000 C   0  0
   13.6323    7.3625    0.0000 C   0  0
   12.9129    6.9515    0.0000 C   0  0
   12.1936    7.3625    0.0000 C   0  0
   11.4742    6.9515    0.0000 C   0  0
   10.7549    7.3625    0.0000 C   0  0
   10.0355    6.9515    0.0000 C   0  0
    9.3161    7.3625    0.0000 C   0  0
    8.5968    6.9515    0.0000 C   0  0
    7.8774    7.3625    0.0000 C   0  0
    7.1581    6.9515    0.0000 C   0  0
    6.4387    7.3625    0.0000 C   0  0
    5.7194    6.9515    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
   22.1007   10.0060    0.0000 C   0  0
   21.3814    9.5940    0.0000 C   0  0
   20.6620   10.0060    0.0000 C   0  0
   19.9427    9.5940    0.0000 C   0  0
   19.2233   10.0060    0.0000 C   0  0
   18.5039    9.5940    0.0000 C   0  0
   17.7846   10.0060    0.0000 C   0  0
   17.0652    9.5940    0.0000 C   0  0
   16.3459   10.0060    0.0000 C   0  0
   15.6265    9.5940    0.0000 C   0  0
   14.9072   10.0060    0.0000 C   0  0
   14.1878   10.0060    0.0000 C   0  0
   13.4684    9.5940    0.0000 C   0  0
   12.7491   10.0060    0.0000 C   0  0
   12.0297   10.0060    0.0000 C   0  0
   11.3104    9.5940    0.0000 C   0  0
   10.5910   10.0060    0.0000 C   0  0
    9.8717    9.5940    0.0000 C   0  0
    9.1523   10.0060    0.0000 C   0  0
    8.4329    9.5940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012415

> <Synonyms>
LMGL03012415

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012415

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25094

> <Molecular_Formula>
C68H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.97109

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1608    7.3931    0.0000 C   0  0
   21.4376    6.9768    0.0000 C   0  0  1  0  0  0
   20.7147    7.3931    0.0000 C   0  0
   19.9914    6.9768    0.0000 O   0  0
   19.2685    7.3931    0.0000 C   0  0
   19.2685    8.2288    0.0000 O   0  0
   21.0197    6.2538    0.0000 O   0  0
   20.2967    5.8359    0.0000 C   0  0
   20.2967    5.0000    0.0000 O   0  0
   19.5738    6.2538    0.0000 C   0  0
   18.5455    6.9768    0.0000 C   0  0
   22.1608    8.2281    0.0000 O   0  0
   22.7512    8.8186    0.0000 C   0  0
   22.7512    9.6535    0.0000 C   0  0
   23.4743    8.4010    0.0000 O   0  0
   18.8452    5.8359    0.0000 C   0  0
   18.1165    6.2538    0.0000 C   0  0
   17.3878    5.8359    0.0000 C   0  0
   16.6591    6.2538    0.0000 C   0  0
   15.9304    5.8359    0.0000 C   0  0
   15.2017    5.8359    0.0000 C   0  0
   14.4730    6.2538    0.0000 C   0  0
   13.7443    5.8359    0.0000 C   0  0
   13.0156    5.8359    0.0000 C   0  0
   12.2869    6.2538    0.0000 C   0  0
   11.5582    5.8359    0.0000 C   0  0
   10.8295    5.8359    0.0000 C   0  0
   10.1009    6.2538    0.0000 C   0  0
    9.3722    5.8359    0.0000 C   0  0
    8.6435    5.8359    0.0000 C   0  0
    7.9148    6.2538    0.0000 C   0  0
    7.1861    5.8359    0.0000 C   0  0
    6.4574    6.2538    0.0000 C   0  0
    5.7287    5.8359    0.0000 C   0  0
    5.0000    6.2538    0.0000 C   0  0
   17.8169    7.3931    0.0000 C   0  0
   17.0882    6.9768    0.0000 C   0  0
   16.3595    7.3931    0.0000 C   0  0
   15.6308    6.9768    0.0000 C   0  0
   14.9021    7.3931    0.0000 C   0  0
   14.1734    6.9768    0.0000 C   0  0
   13.4447    7.3931    0.0000 C   0  0
   12.7160    6.9768    0.0000 C   0  0
   11.9874    7.3931    0.0000 C   0  0
   11.2587    7.3931    0.0000 C   0  0
   10.5300    6.9768    0.0000 C   0  0
    9.8013    7.3931    0.0000 C   0  0
    9.0726    6.9768    0.0000 C   0  0
    8.3439    7.3931    0.0000 C   0  0
    7.6152    6.9768    0.0000 C   0  0
    6.8865    7.3931    0.0000 C   0  0
    6.1578    6.9768    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0231   10.0710    0.0000 C   0  0
   21.2944    9.6536    0.0000 C   0  0
   20.5657   10.0710    0.0000 C   0  0
   19.8370    9.6536    0.0000 C   0  0
   19.1083   10.0710    0.0000 C   0  0
   18.3796   10.0710    0.0000 C   0  0
   17.6509    9.6536    0.0000 C   0  0
   16.9222   10.0710    0.0000 C   0  0
   16.1935   10.0710    0.0000 C   0  0
   15.4648    9.6536    0.0000 C   0  0
   14.7361   10.0710    0.0000 C   0  0
   14.0075   10.0710    0.0000 C   0  0
   13.2788    9.6536    0.0000 C   0  0
   12.5501   10.0710    0.0000 C   0  0
   11.8214   10.0710    0.0000 C   0  0
   11.0927    9.6536    0.0000 C   0  0
   10.3640   10.0710    0.0000 C   0  0
    9.6353    9.6536    0.0000 C   0  0
    8.9066   10.0710    0.0000 C   0  0
    8.1779    9.6536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012416

> <Synonyms>
LMGL03012416

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012416

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25095

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1289    7.3887    0.0000 C   0  0
   21.4071    6.9731    0.0000 C   0  0  1  0  0  0
   20.6855    7.3887    0.0000 C   0  0
   19.9636    6.9731    0.0000 O   0  0
   19.2420    7.3887    0.0000 C   0  0
   19.2420    8.2228    0.0000 O   0  0
   20.9900    6.2514    0.0000 O   0  0
   20.2683    5.8343    0.0000 C   0  0
   20.2683    5.0000    0.0000 O   0  0
   19.5467    6.2514    0.0000 C   0  0
   18.5203    6.9731    0.0000 C   0  0
   22.1289    8.2221    0.0000 O   0  0
   22.7182    8.8115    0.0000 C   0  0
   22.7182    9.6449    0.0000 C   0  0
   23.4400    8.3947    0.0000 O   0  0
   18.8194    5.8343    0.0000 C   0  0
   18.0921    6.2514    0.0000 C   0  0
   17.3648    5.8343    0.0000 C   0  0
   16.6374    6.2514    0.0000 C   0  0
   15.9101    5.8343    0.0000 C   0  0
   15.1828    6.2514    0.0000 C   0  0
   14.4554    5.8343    0.0000 C   0  0
   13.7281    6.2514    0.0000 C   0  0
   13.0007    5.8343    0.0000 C   0  0
   12.2734    6.2514    0.0000 C   0  0
   11.5461    5.8343    0.0000 C   0  0
   10.8187    5.8343    0.0000 C   0  0
   10.0914    6.2514    0.0000 C   0  0
    9.3640    5.8343    0.0000 C   0  0
    8.6367    5.8343    0.0000 C   0  0
    7.9094    6.2514    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4547    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7931    7.3887    0.0000 C   0  0
   17.0658    6.9731    0.0000 C   0  0
   16.3384    7.3887    0.0000 C   0  0
   15.6111    6.9731    0.0000 C   0  0
   14.8837    7.3887    0.0000 C   0  0
   14.1564    6.9731    0.0000 C   0  0
   13.4291    7.3887    0.0000 C   0  0
   12.7017    6.9731    0.0000 C   0  0
   11.9744    7.3887    0.0000 C   0  0
   11.2470    7.3887    0.0000 C   0  0
   10.5197    6.9731    0.0000 C   0  0
    9.7924    7.3887    0.0000 C   0  0
    9.0650    7.3887    0.0000 C   0  0
    8.3377    6.9731    0.0000 C   0  0
    7.6103    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1557    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9915   10.0616    0.0000 C   0  0
   21.2641    9.6450    0.0000 C   0  0
   20.5368   10.0616    0.0000 C   0  0
   19.8094    9.6450    0.0000 C   0  0
   19.0821   10.0616    0.0000 C   0  0
   18.3548   10.0616    0.0000 C   0  0
   17.6274    9.6450    0.0000 C   0  0
   16.9001   10.0616    0.0000 C   0  0
   16.1727   10.0616    0.0000 C   0  0
   15.4454    9.6450    0.0000 C   0  0
   14.7181   10.0616    0.0000 C   0  0
   13.9907   10.0616    0.0000 C   0  0
   13.2634    9.6450    0.0000 C   0  0
   12.5360   10.0616    0.0000 C   0  0
   11.8087   10.0616    0.0000 C   0  0
   11.0814    9.6450    0.0000 C   0  0
   10.3540   10.0616    0.0000 C   0  0
    9.6267    9.6450    0.0000 C   0  0
    8.8993   10.0616    0.0000 C   0  0
    8.1720    9.6450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012417

> <Synonyms>
LMGL03012417

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012417

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25096

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1922    7.3975    0.0000 C   0  0
   21.4676    6.9804    0.0000 C   0  0  1  0  0  0
   20.7434    7.3975    0.0000 C   0  0
   20.0188    6.9804    0.0000 O   0  0
   19.2946    7.3975    0.0000 C   0  0
   19.2946    8.2347    0.0000 O   0  0
   21.0490    6.2560    0.0000 O   0  0
   20.3246    5.8374    0.0000 C   0  0
   20.3246    5.0000    0.0000 O   0  0
   19.6004    6.2560    0.0000 C   0  0
   18.5702    6.9804    0.0000 C   0  0
   22.1922    8.2340    0.0000 O   0  0
   22.7836    8.8255    0.0000 C   0  0
   22.7836    9.6620    0.0000 C   0  0
   23.5080    8.4072    0.0000 O   0  0
   18.8705    5.8374    0.0000 C   0  0
   18.1404    6.2560    0.0000 C   0  0
   17.4104    5.8374    0.0000 C   0  0
   16.6804    6.2560    0.0000 C   0  0
   15.9504    5.8374    0.0000 C   0  0
   15.2203    6.2560    0.0000 C   0  0
   14.4903    5.8374    0.0000 C   0  0
   13.7603    6.2560    0.0000 C   0  0
   13.0303    6.2560    0.0000 C   0  0
   12.3002    5.8374    0.0000 C   0  0
   11.5702    6.2560    0.0000 C   0  0
   10.8402    6.2560    0.0000 C   0  0
   10.1102    5.8374    0.0000 C   0  0
    9.3801    6.2560    0.0000 C   0  0
    8.6501    6.2560    0.0000 C   0  0
    7.9201    5.8374    0.0000 C   0  0
    7.1901    6.2560    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2560    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8403    7.3975    0.0000 C   0  0
   17.1103    6.9804    0.0000 C   0  0
   16.3803    7.3975    0.0000 C   0  0
   15.6502    6.9804    0.0000 C   0  0
   14.9202    7.3975    0.0000 C   0  0
   14.1902    6.9804    0.0000 C   0  0
   13.4602    6.9804    0.0000 C   0  0
   12.7301    7.3975    0.0000 C   0  0
   12.0001    6.9804    0.0000 C   0  0
   11.2701    6.9804    0.0000 C   0  0
   10.5401    7.3975    0.0000 C   0  0
    9.8100    6.9804    0.0000 C   0  0
    9.0800    6.9804    0.0000 C   0  0
    8.3500    7.3975    0.0000 C   0  0
    7.6200    6.9804    0.0000 C   0  0
    6.8900    7.3975    0.0000 C   0  0
    6.1599    6.9804    0.0000 C   0  0
    5.4299    7.3975    0.0000 C   0  0
   22.0542   10.0803    0.0000 C   0  0
   21.3241    9.6621    0.0000 C   0  0
   20.5941   10.0803    0.0000 C   0  0
   19.8641    9.6621    0.0000 C   0  0
   19.1341   10.0803    0.0000 C   0  0
   18.4041   10.0803    0.0000 C   0  0
   17.6740    9.6621    0.0000 C   0  0
   16.9440   10.0803    0.0000 C   0  0
   16.2140   10.0803    0.0000 C   0  0
   15.4840    9.6621    0.0000 C   0  0
   14.7539   10.0803    0.0000 C   0  0
   14.0239   10.0803    0.0000 C   0  0
   13.2939    9.6621    0.0000 C   0  0
   12.5639   10.0803    0.0000 C   0  0
   11.8338   10.0803    0.0000 C   0  0
   11.1038    9.6621    0.0000 C   0  0
   10.3738   10.0803    0.0000 C   0  0
    9.6438    9.6621    0.0000 C   0  0
    8.9137   10.0803    0.0000 C   0  0
    8.1837    9.6621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012418

> <Synonyms>
LMGL03012418

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012418

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25097

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1602    7.3931    0.0000 C   0  0
   21.4370    6.9767    0.0000 C   0  0  1  0  0  0
   20.7141    7.3931    0.0000 C   0  0
   19.9909    6.9767    0.0000 O   0  0
   19.2680    7.3931    0.0000 C   0  0
   19.2680    8.2287    0.0000 O   0  0
   21.0191    6.2537    0.0000 O   0  0
   20.2961    5.8358    0.0000 C   0  0
   20.2961    5.0000    0.0000 O   0  0
   19.5732    6.2537    0.0000 C   0  0
   18.5450    6.9767    0.0000 C   0  0
   22.1602    8.2280    0.0000 O   0  0
   22.7505    8.8184    0.0000 C   0  0
   22.7505    9.6533    0.0000 C   0  0
   23.4736    8.4008    0.0000 O   0  0
   18.8446    5.8358    0.0000 C   0  0
   18.1160    6.2537    0.0000 C   0  0
   17.3873    5.8358    0.0000 C   0  0
   16.6586    6.2537    0.0000 C   0  0
   15.9300    5.8358    0.0000 C   0  0
   15.2013    6.2537    0.0000 C   0  0
   14.4727    5.8358    0.0000 C   0  0
   13.7440    6.2537    0.0000 C   0  0
   13.0153    5.8358    0.0000 C   0  0
   12.2867    6.2537    0.0000 C   0  0
   11.5580    5.8358    0.0000 C   0  0
   10.8293    5.8358    0.0000 C   0  0
   10.1007    6.2537    0.0000 C   0  0
    9.3720    5.8358    0.0000 C   0  0
    8.6433    6.2537    0.0000 C   0  0
    7.9147    5.8358    0.0000 C   0  0
    7.1860    6.2537    0.0000 C   0  0
    6.4573    5.8358    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8358    0.0000 C   0  0
   17.8164    7.3931    0.0000 C   0  0
   17.0878    6.9767    0.0000 C   0  0
   16.3591    7.3931    0.0000 C   0  0
   15.6304    7.3931    0.0000 C   0  0
   14.9018    6.9767    0.0000 C   0  0
   14.1731    7.3931    0.0000 C   0  0
   13.4444    7.3931    0.0000 C   0  0
   12.7158    6.9767    0.0000 C   0  0
   11.9871    7.3931    0.0000 C   0  0
   11.2584    7.3931    0.0000 C   0  0
   10.5298    6.9767    0.0000 C   0  0
    9.8011    7.3931    0.0000 C   0  0
    9.0724    7.3931    0.0000 C   0  0
    8.3438    6.9767    0.0000 C   0  0
    7.6151    7.3931    0.0000 C   0  0
    6.8864    6.9767    0.0000 C   0  0
    6.1578    7.3931    0.0000 C   0  0
    5.4291    6.9767    0.0000 C   0  0
   22.0224   10.0708    0.0000 C   0  0
   21.2938    9.6534    0.0000 C   0  0
   20.5651   10.0708    0.0000 C   0  0
   19.8364    9.6534    0.0000 C   0  0
   19.1078   10.0708    0.0000 C   0  0
   18.3791   10.0708    0.0000 C   0  0
   17.6504    9.6534    0.0000 C   0  0
   16.9218   10.0708    0.0000 C   0  0
   16.1931   10.0708    0.0000 C   0  0
   15.4644    9.6534    0.0000 C   0  0
   14.7358   10.0708    0.0000 C   0  0
   14.0071   10.0708    0.0000 C   0  0
   13.2785    9.6534    0.0000 C   0  0
   12.5498   10.0708    0.0000 C   0  0
   11.8211   10.0708    0.0000 C   0  0
   11.0925    9.6534    0.0000 C   0  0
   10.3638   10.0708    0.0000 C   0  0
    9.6351    9.6534    0.0000 C   0  0
    8.9065   10.0708    0.0000 C   0  0
    8.1778    9.6534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012419

> <Synonyms>
LMGL03012419

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012419

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25098

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1600    7.3930    0.0000 C   0  0
   21.4368    6.9767    0.0000 C   0  0  1  0  0  0
   20.7139    7.3930    0.0000 C   0  0
   19.9907    6.9767    0.0000 O   0  0
   19.2678    7.3930    0.0000 C   0  0
   19.2678    8.2287    0.0000 O   0  0
   21.0189    6.2537    0.0000 O   0  0
   20.2959    5.8358    0.0000 C   0  0
   20.2959    5.0000    0.0000 O   0  0
   19.5730    6.2537    0.0000 C   0  0
   18.5448    6.9767    0.0000 C   0  0
   22.1600    8.2279    0.0000 O   0  0
   22.7503    8.8184    0.0000 C   0  0
   22.7503    9.6533    0.0000 C   0  0
   23.4734    8.4008    0.0000 O   0  0
   18.8445    5.8358    0.0000 C   0  0
   18.1158    6.2537    0.0000 C   0  0
   17.3872    5.8358    0.0000 C   0  0
   16.6585    6.2537    0.0000 C   0  0
   15.9298    5.8358    0.0000 C   0  0
   15.2012    6.2537    0.0000 C   0  0
   14.4725    5.8358    0.0000 C   0  0
   13.7439    6.2537    0.0000 C   0  0
   13.0152    5.8358    0.0000 C   0  0
   12.2866    6.2537    0.0000 C   0  0
   11.5579    5.8358    0.0000 C   0  0
   10.8293    6.2537    0.0000 C   0  0
   10.1006    5.8358    0.0000 C   0  0
    9.3719    6.2537    0.0000 C   0  0
    8.6433    5.8358    0.0000 C   0  0
    7.9146    6.2537    0.0000 C   0  0
    7.1860    5.8358    0.0000 C   0  0
    6.4573    6.2537    0.0000 C   0  0
    5.7287    5.8358    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8163    7.3930    0.0000 C   0  0
   17.0876    6.9767    0.0000 C   0  0
   16.3589    7.3930    0.0000 C   0  0
   15.6303    7.3930    0.0000 C   0  0
   14.9016    6.9767    0.0000 C   0  0
   14.1730    7.3930    0.0000 C   0  0
   13.4443    7.3930    0.0000 C   0  0
   12.7157    6.9767    0.0000 C   0  0
   11.9870    7.3930    0.0000 C   0  0
   11.2583    7.3930    0.0000 C   0  0
   10.5297    6.9767    0.0000 C   0  0
    9.8010    7.3930    0.0000 C   0  0
    9.0724    7.3930    0.0000 C   0  0
    8.3437    6.9767    0.0000 C   0  0
    7.6151    7.3930    0.0000 C   0  0
    6.8864    7.3930    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3930    0.0000 C   0  0
   22.0222   10.0707    0.0000 C   0  0
   21.2936    9.6534    0.0000 C   0  0
   20.5649   10.0707    0.0000 C   0  0
   19.8363    9.6534    0.0000 C   0  0
   19.1076   10.0707    0.0000 C   0  0
   18.3789   10.0707    0.0000 C   0  0
   17.6503    9.6534    0.0000 C   0  0
   16.9216   10.0707    0.0000 C   0  0
   16.1930   10.0707    0.0000 C   0  0
   15.4643    9.6534    0.0000 C   0  0
   14.7357   10.0707    0.0000 C   0  0
   14.0070   10.0707    0.0000 C   0  0
   13.2783    9.6534    0.0000 C   0  0
   12.5497   10.0707    0.0000 C   0  0
   11.8210   10.0707    0.0000 C   0  0
   11.0924    9.6534    0.0000 C   0  0
   10.3637   10.0707    0.0000 C   0  0
    9.6351    9.6534    0.0000 C   0  0
    8.9064   10.0707    0.0000 C   0  0
    8.1778    9.6534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012420

> <Synonyms>
LMGL03012420

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012420

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25099

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3009    7.3713    0.0000 C   0  0
   21.5843    6.9587    0.0000 C   0  0  1  0  0  0
   20.8680    7.3713    0.0000 C   0  0
   20.1514    6.9587    0.0000 O   0  0
   19.4350    7.3713    0.0000 C   0  0
   19.4350    8.1993    0.0000 O   0  0
   21.1702    6.2423    0.0000 O   0  0
   20.4538    5.8282    0.0000 C   0  0
   20.4538    5.0000    0.0000 O   0  0
   19.7375    6.2423    0.0000 C   0  0
   18.7186    6.9587    0.0000 C   0  0
   22.3009    8.1986    0.0000 O   0  0
   22.8859    8.7837    0.0000 C   0  0
   22.8859    9.6110    0.0000 C   0  0
   23.6024    8.3699    0.0000 O   0  0
   19.0156    5.8282    0.0000 C   0  0
   18.2935    6.2423    0.0000 C   0  0
   17.5715    5.8282    0.0000 C   0  0
   16.8494    6.2423    0.0000 C   0  0
   16.1274    5.8282    0.0000 C   0  0
   15.4054    6.2423    0.0000 C   0  0
   14.6833    5.8282    0.0000 C   0  0
   13.9613    6.2423    0.0000 C   0  0
   13.2393    5.8282    0.0000 C   0  0
   12.5172    6.2423    0.0000 C   0  0
   11.7952    5.8282    0.0000 C   0  0
   11.0731    6.2423    0.0000 C   0  0
   10.3511    5.8282    0.0000 C   0  0
    9.6291    6.2423    0.0000 C   0  0
    8.9070    5.8282    0.0000 C   0  0
    8.1850    6.2423    0.0000 C   0  0
    7.4630    5.8282    0.0000 C   0  0
    6.7409    6.2423    0.0000 C   0  0
    6.0189    5.8282    0.0000 C   0  0
   17.9967    7.3713    0.0000 C   0  0
   17.2746    6.9587    0.0000 C   0  0
   16.5526    7.3713    0.0000 C   0  0
   15.8306    6.9587    0.0000 C   0  0
   15.1085    7.3713    0.0000 C   0  0
   14.3865    6.9587    0.0000 C   0  0
   13.6645    7.3713    0.0000 C   0  0
   12.9424    6.9587    0.0000 C   0  0
   12.2204    7.3713    0.0000 C   0  0
   11.4983    6.9587    0.0000 C   0  0
   10.7763    7.3713    0.0000 C   0  0
   10.0543    6.9587    0.0000 C   0  0
    9.3322    7.3713    0.0000 C   0  0
    8.6102    6.9587    0.0000 C   0  0
    7.8882    7.3713    0.0000 C   0  0
    7.1661    6.9587    0.0000 C   0  0
    6.4441    7.3713    0.0000 C   0  0
    5.7220    6.9587    0.0000 C   0  0
    5.0000    7.3713    0.0000 C   0  0
   22.1644   10.0247    0.0000 C   0  0
   21.4424    9.6111    0.0000 C   0  0
   20.7204   10.0247    0.0000 C   0  0
   19.9983    9.6111    0.0000 C   0  0
   19.2763   10.0247    0.0000 C   0  0
   18.5543   10.0247    0.0000 C   0  0
   17.8322    9.6111    0.0000 C   0  0
   17.1102   10.0247    0.0000 C   0  0
   16.3881   10.0247    0.0000 C   0  0
   15.6661    9.6111    0.0000 C   0  0
   14.9441   10.0247    0.0000 C   0  0
   14.2220   10.0247    0.0000 C   0  0
   13.5000    9.6111    0.0000 C   0  0
   12.7780   10.0247    0.0000 C   0  0
   12.0559   10.0247    0.0000 C   0  0
   11.3339    9.6111    0.0000 C   0  0
   10.6118   10.0247    0.0000 C   0  0
    9.8898    9.6111    0.0000 C   0  0
    9.1678   10.0247    0.0000 C   0  0
    8.4457    9.6111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012421

> <Synonyms>
LMGL03012421

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012421

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25100

> <Molecular_Formula>
C67H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1973    7.3982    0.0000 C   0  0
   21.4726    6.9810    0.0000 C   0  0  1  0  0  0
   20.7481    7.3982    0.0000 C   0  0
   20.0233    6.9810    0.0000 O   0  0
   19.2989    7.3982    0.0000 C   0  0
   19.2989    8.2357    0.0000 O   0  0
   21.0538    6.2564    0.0000 O   0  0
   20.3292    5.8376    0.0000 C   0  0
   20.3292    5.0000    0.0000 O   0  0
   19.6048    6.2564    0.0000 C   0  0
   18.5743    6.9810    0.0000 C   0  0
   22.1973    8.2350    0.0000 O   0  0
   22.7889    8.8267    0.0000 C   0  0
   22.7889    9.6634    0.0000 C   0  0
   23.5136    8.4082    0.0000 O   0  0
   18.8746    5.8376    0.0000 C   0  0
   18.1444    6.2564    0.0000 C   0  0
   17.4141    5.8376    0.0000 C   0  0
   16.6839    6.2564    0.0000 C   0  0
   15.9536    5.8376    0.0000 C   0  0
   15.2234    5.8376    0.0000 C   0  0
   14.4932    6.2564    0.0000 C   0  0
   13.7629    5.8376    0.0000 C   0  0
   13.0327    5.8376    0.0000 C   0  0
   12.3024    6.2564    0.0000 C   0  0
   11.5722    5.8376    0.0000 C   0  0
   10.8419    5.8376    0.0000 C   0  0
   10.1117    6.2564    0.0000 C   0  0
    9.3815    5.8376    0.0000 C   0  0
    8.6512    5.8376    0.0000 C   0  0
    7.9210    6.2564    0.0000 C   0  0
    7.1907    5.8376    0.0000 C   0  0
    6.4605    5.8376    0.0000 C   0  0
    5.7302    6.2564    0.0000 C   0  0
    5.0000    5.8376    0.0000 C   0  0
   17.8442    7.3982    0.0000 C   0  0
   17.1139    6.9810    0.0000 C   0  0
   16.3837    7.3982    0.0000 C   0  0
   15.6534    6.9810    0.0000 C   0  0
   14.9232    7.3982    0.0000 C   0  0
   14.1929    6.9810    0.0000 C   0  0
   13.4627    7.3982    0.0000 C   0  0
   12.7325    6.9810    0.0000 C   0  0
   12.0022    7.3982    0.0000 C   0  0
   11.2720    6.9810    0.0000 C   0  0
   10.5417    7.3982    0.0000 C   0  0
    9.8115    6.9810    0.0000 C   0  0
    9.0812    7.3982    0.0000 C   0  0
    8.3510    6.9810    0.0000 C   0  0
    7.6208    7.3982    0.0000 C   0  0
    6.8905    6.9810    0.0000 C   0  0
    6.1603    7.3982    0.0000 C   0  0
   22.0593   10.0818    0.0000 C   0  0
   21.3290    9.6635    0.0000 C   0  0
   20.5988   10.0818    0.0000 C   0  0
   19.8686    9.6635    0.0000 C   0  0
   19.1383   10.0818    0.0000 C   0  0
   18.4081   10.0818    0.0000 C   0  0
   17.6778    9.6635    0.0000 C   0  0
   16.9476   10.0818    0.0000 C   0  0
   16.2173   10.0818    0.0000 C   0  0
   15.4871    9.6635    0.0000 C   0  0
   14.7569   10.0818    0.0000 C   0  0
   14.0266   10.0818    0.0000 C   0  0
   13.2964    9.6635    0.0000 C   0  0
   12.5661   10.0818    0.0000 C   0  0
   11.8359   10.0818    0.0000 C   0  0
   11.1056    9.6635    0.0000 C   0  0
   10.3754   10.0818    0.0000 C   0  0
    9.6452   10.0818    0.0000 C   0  0
    8.9149    9.6635    0.0000 C   0  0
    8.1847   10.0818    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012422

> <Synonyms>
LMGL03012422

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012422

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25101

> <Molecular_Formula>
C66H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1610    7.3932    0.0000 C   0  0
   21.4377    6.9768    0.0000 C   0  0  1  0  0  0
   20.7148    7.3932    0.0000 C   0  0
   19.9916    6.9768    0.0000 O   0  0
   19.2686    7.3932    0.0000 C   0  0
   19.2686    8.2288    0.0000 O   0  0
   21.0198    6.2538    0.0000 O   0  0
   20.2968    5.8359    0.0000 C   0  0
   20.2968    5.0000    0.0000 O   0  0
   19.5739    6.2538    0.0000 C   0  0
   18.5456    6.9768    0.0000 C   0  0
   22.1610    8.2281    0.0000 O   0  0
   22.7513    8.8186    0.0000 C   0  0
   22.7513    9.6536    0.0000 C   0  0
   23.4744    8.4010    0.0000 O   0  0
   18.8453    5.8359    0.0000 C   0  0
   18.1166    6.2538    0.0000 C   0  0
   17.3879    5.8359    0.0000 C   0  0
   16.6592    6.2538    0.0000 C   0  0
   15.9305    5.8359    0.0000 C   0  0
   15.2018    5.8359    0.0000 C   0  0
   14.4731    6.2538    0.0000 C   0  0
   13.7444    5.8359    0.0000 C   0  0
   13.0157    5.8359    0.0000 C   0  0
   12.2870    6.2538    0.0000 C   0  0
   11.5583    5.8359    0.0000 C   0  0
   10.8296    5.8359    0.0000 C   0  0
   10.1009    6.2538    0.0000 C   0  0
    9.3722    5.8359    0.0000 C   0  0
    8.6435    5.8359    0.0000 C   0  0
    7.9148    6.2538    0.0000 C   0  0
    7.1861    5.8359    0.0000 C   0  0
    6.4574    6.2538    0.0000 C   0  0
    5.7287    5.8359    0.0000 C   0  0
    5.0000    6.2538    0.0000 C   0  0
   17.8170    7.3932    0.0000 C   0  0
   17.0883    6.9768    0.0000 C   0  0
   16.3596    7.3932    0.0000 C   0  0
   15.6309    6.9768    0.0000 C   0  0
   14.9022    7.3932    0.0000 C   0  0
   14.1735    6.9768    0.0000 C   0  0
   13.4448    7.3932    0.0000 C   0  0
   12.7161    6.9768    0.0000 C   0  0
   11.9874    7.3932    0.0000 C   0  0
   11.2587    6.9768    0.0000 C   0  0
   10.5300    7.3932    0.0000 C   0  0
    9.8013    6.9768    0.0000 C   0  0
    9.0726    7.3932    0.0000 C   0  0
    8.3439    6.9768    0.0000 C   0  0
    7.6152    7.3932    0.0000 C   0  0
    6.8865    6.9768    0.0000 C   0  0
    6.1578    7.3932    0.0000 C   0  0
    5.4291    6.9768    0.0000 C   0  0
   22.0232   10.0710    0.0000 C   0  0
   21.2945    9.6537    0.0000 C   0  0
   20.5658   10.0710    0.0000 C   0  0
   19.8371    9.6537    0.0000 C   0  0
   19.1084   10.0710    0.0000 C   0  0
   18.3797   10.0710    0.0000 C   0  0
   17.6510    9.6537    0.0000 C   0  0
   16.9223   10.0710    0.0000 C   0  0
   16.1936   10.0710    0.0000 C   0  0
   15.4649    9.6537    0.0000 C   0  0
   14.7362   10.0710    0.0000 C   0  0
   14.0075   10.0710    0.0000 C   0  0
   13.2788    9.6537    0.0000 C   0  0
   12.5501   10.0710    0.0000 C   0  0
   11.8214   10.0710    0.0000 C   0  0
   11.0927    9.6537    0.0000 C   0  0
   10.3640   10.0710    0.0000 C   0  0
    9.6353   10.0710    0.0000 C   0  0
    8.9066    9.6537    0.0000 C   0  0
    8.1779   10.0710    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012423

> <Synonyms>
LMGL03012423

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012423

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25102

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1291    7.3887    0.0000 C   0  0
   21.4072    6.9731    0.0000 C   0  0  1  0  0  0
   20.6856    7.3887    0.0000 C   0  0
   19.9637    6.9731    0.0000 O   0  0
   19.2421    7.3887    0.0000 C   0  0
   19.2421    8.2228    0.0000 O   0  0
   20.9901    6.2514    0.0000 O   0  0
   20.2684    5.8343    0.0000 C   0  0
   20.2684    5.0000    0.0000 O   0  0
   19.5468    6.2514    0.0000 C   0  0
   18.5204    6.9731    0.0000 C   0  0
   22.1291    8.2221    0.0000 O   0  0
   22.7183    8.8115    0.0000 C   0  0
   22.7183    9.6449    0.0000 C   0  0
   23.4401    8.3947    0.0000 O   0  0
   18.8196    5.8343    0.0000 C   0  0
   18.0922    6.2514    0.0000 C   0  0
   17.3649    5.8343    0.0000 C   0  0
   16.6375    6.2514    0.0000 C   0  0
   15.9102    5.8343    0.0000 C   0  0
   15.1828    6.2514    0.0000 C   0  0
   14.4555    5.8343    0.0000 C   0  0
   13.7281    6.2514    0.0000 C   0  0
   13.0008    5.8343    0.0000 C   0  0
   12.2735    6.2514    0.0000 C   0  0
   11.5461    5.8343    0.0000 C   0  0
   10.8188    5.8343    0.0000 C   0  0
   10.0914    6.2514    0.0000 C   0  0
    9.3641    5.8343    0.0000 C   0  0
    8.6367    5.8343    0.0000 C   0  0
    7.9094    6.2514    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4547    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7932    7.3887    0.0000 C   0  0
   17.0659    6.9731    0.0000 C   0  0
   16.3385    7.3887    0.0000 C   0  0
   15.6112    6.9731    0.0000 C   0  0
   14.8838    7.3887    0.0000 C   0  0
   14.1565    6.9731    0.0000 C   0  0
   13.4291    7.3887    0.0000 C   0  0
   12.7018    6.9731    0.0000 C   0  0
   11.9744    7.3887    0.0000 C   0  0
   11.2471    7.3887    0.0000 C   0  0
   10.5197    6.9731    0.0000 C   0  0
    9.7924    7.3887    0.0000 C   0  0
    9.0651    6.9731    0.0000 C   0  0
    8.3377    7.3887    0.0000 C   0  0
    7.6104    6.9731    0.0000 C   0  0
    6.8830    7.3887    0.0000 C   0  0
    6.1557    6.9731    0.0000 C   0  0
    5.4283    7.3887    0.0000 C   0  0
   21.9916   10.0616    0.0000 C   0  0
   21.2643    9.6450    0.0000 C   0  0
   20.5369   10.0616    0.0000 C   0  0
   19.8096    9.6450    0.0000 C   0  0
   19.0822   10.0616    0.0000 C   0  0
   18.3549   10.0616    0.0000 C   0  0
   17.6275    9.6450    0.0000 C   0  0
   16.9002   10.0616    0.0000 C   0  0
   16.1728   10.0616    0.0000 C   0  0
   15.4455    9.6450    0.0000 C   0  0
   14.7181   10.0616    0.0000 C   0  0
   13.9908   10.0616    0.0000 C   0  0
   13.2635    9.6450    0.0000 C   0  0
   12.5361   10.0616    0.0000 C   0  0
   11.8088   10.0616    0.0000 C   0  0
   11.0814    9.6450    0.0000 C   0  0
   10.3541   10.0616    0.0000 C   0  0
    9.6267   10.0616    0.0000 C   0  0
    8.8994    9.6450    0.0000 C   0  0
    8.1720   10.0616    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012424

> <Synonyms>
LMGL03012424

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012424

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25103

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1923    7.3975    0.0000 C   0  0
   21.4678    6.9804    0.0000 C   0  0  1  0  0  0
   20.7435    7.3975    0.0000 C   0  0
   20.0189    6.9804    0.0000 O   0  0
   19.2947    7.3975    0.0000 C   0  0
   19.2947    8.2347    0.0000 O   0  0
   21.0491    6.2561    0.0000 O   0  0
   20.3248    5.8374    0.0000 C   0  0
   20.3248    5.0000    0.0000 O   0  0
   19.6005    6.2561    0.0000 C   0  0
   18.5703    6.9804    0.0000 C   0  0
   22.1923    8.2340    0.0000 O   0  0
   22.7837    8.8256    0.0000 C   0  0
   22.7837    9.6621    0.0000 C   0  0
   23.5082    8.4072    0.0000 O   0  0
   18.8706    5.8374    0.0000 C   0  0
   18.1405    6.2561    0.0000 C   0  0
   17.4105    5.8374    0.0000 C   0  0
   16.6805    6.2561    0.0000 C   0  0
   15.9505    5.8374    0.0000 C   0  0
   15.2204    6.2561    0.0000 C   0  0
   14.4904    5.8374    0.0000 C   0  0
   13.7604    6.2561    0.0000 C   0  0
   13.0303    6.2561    0.0000 C   0  0
   12.3003    5.8374    0.0000 C   0  0
   11.5703    6.2561    0.0000 C   0  0
   10.8402    6.2561    0.0000 C   0  0
   10.1102    5.8374    0.0000 C   0  0
    9.3802    6.2561    0.0000 C   0  0
    8.6502    6.2561    0.0000 C   0  0
    7.9201    5.8374    0.0000 C   0  0
    7.1901    6.2561    0.0000 C   0  0
    6.4601    5.8374    0.0000 C   0  0
    5.7300    6.2561    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8404    7.3975    0.0000 C   0  0
   17.1104    6.9804    0.0000 C   0  0
   16.3804    7.3975    0.0000 C   0  0
   15.6503    6.9804    0.0000 C   0  0
   14.9203    7.3975    0.0000 C   0  0
   14.1903    6.9804    0.0000 C   0  0
   13.4602    7.3975    0.0000 C   0  0
   12.7302    6.9804    0.0000 C   0  0
   12.0002    7.3975    0.0000 C   0  0
   11.2701    7.3975    0.0000 C   0  0
   10.5401    6.9804    0.0000 C   0  0
    9.8101    7.3975    0.0000 C   0  0
    9.0801    7.3975    0.0000 C   0  0
    8.3500    6.9804    0.0000 C   0  0
    7.6200    7.3975    0.0000 C   0  0
    6.8900    6.9804    0.0000 C   0  0
    6.1599    7.3975    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0543   10.0803    0.0000 C   0  0
   21.3243    9.6622    0.0000 C   0  0
   20.5943   10.0803    0.0000 C   0  0
   19.8642    9.6622    0.0000 C   0  0
   19.1342   10.0803    0.0000 C   0  0
   18.4042   10.0803    0.0000 C   0  0
   17.6741    9.6622    0.0000 C   0  0
   16.9441   10.0803    0.0000 C   0  0
   16.2141   10.0803    0.0000 C   0  0
   15.4840    9.6622    0.0000 C   0  0
   14.7540   10.0803    0.0000 C   0  0
   14.0240   10.0803    0.0000 C   0  0
   13.2940    9.6622    0.0000 C   0  0
   12.5639   10.0803    0.0000 C   0  0
   11.8339   10.0803    0.0000 C   0  0
   11.1039    9.6622    0.0000 C   0  0
   10.3738   10.0803    0.0000 C   0  0
    9.6438   10.0803    0.0000 C   0  0
    8.9138    9.6622    0.0000 C   0  0
    8.1837   10.0803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012425

> <Synonyms>
LMGL03012425

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012425

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25104

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1603    7.3931    0.0000 C   0  0
   21.4371    6.9767    0.0000 C   0  0  1  0  0  0
   20.7142    7.3931    0.0000 C   0  0
   19.9910    6.9767    0.0000 O   0  0
   19.2681    7.3931    0.0000 C   0  0
   19.2681    8.2287    0.0000 O   0  0
   21.0192    6.2537    0.0000 O   0  0
   20.2962    5.8358    0.0000 C   0  0
   20.2962    5.0000    0.0000 O   0  0
   19.5733    6.2537    0.0000 C   0  0
   18.5451    6.9767    0.0000 C   0  0
   22.1603    8.2280    0.0000 O   0  0
   22.7506    8.8184    0.0000 C   0  0
   22.7506    9.6534    0.0000 C   0  0
   23.4737    8.4009    0.0000 O   0  0
   18.8448    5.8358    0.0000 C   0  0
   18.1161    6.2537    0.0000 C   0  0
   17.3874    5.8358    0.0000 C   0  0
   16.6587    6.2537    0.0000 C   0  0
   15.9301    5.8358    0.0000 C   0  0
   15.2014    6.2537    0.0000 C   0  0
   14.4727    5.8358    0.0000 C   0  0
   13.7441    6.2537    0.0000 C   0  0
   13.0154    5.8358    0.0000 C   0  0
   12.2867    6.2537    0.0000 C   0  0
   11.5580    5.8358    0.0000 C   0  0
   10.8294    5.8358    0.0000 C   0  0
   10.1007    6.2537    0.0000 C   0  0
    9.3720    5.8358    0.0000 C   0  0
    8.6434    6.2537    0.0000 C   0  0
    7.9147    5.8358    0.0000 C   0  0
    7.1860    6.2537    0.0000 C   0  0
    6.4573    5.8358    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8358    0.0000 C   0  0
   17.8165    7.3931    0.0000 C   0  0
   17.0879    6.9767    0.0000 C   0  0
   16.3592    7.3931    0.0000 C   0  0
   15.6305    6.9767    0.0000 C   0  0
   14.9018    7.3931    0.0000 C   0  0
   14.1732    6.9767    0.0000 C   0  0
   13.4445    6.9767    0.0000 C   0  0
   12.7158    7.3931    0.0000 C   0  0
   11.9872    6.9767    0.0000 C   0  0
   11.2585    6.9767    0.0000 C   0  0
   10.5298    7.3931    0.0000 C   0  0
    9.8011    6.9767    0.0000 C   0  0
    9.0725    6.9767    0.0000 C   0  0
    8.3438    7.3931    0.0000 C   0  0
    7.6151    6.9767    0.0000 C   0  0
    6.8865    7.3931    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0226   10.0708    0.0000 C   0  0
   21.2939    9.6535    0.0000 C   0  0
   20.5652   10.0708    0.0000 C   0  0
   19.8366    9.6535    0.0000 C   0  0
   19.1079   10.0708    0.0000 C   0  0
   18.3792   10.0708    0.0000 C   0  0
   17.6505    9.6535    0.0000 C   0  0
   16.9219   10.0708    0.0000 C   0  0
   16.1932   10.0708    0.0000 C   0  0
   15.4645    9.6535    0.0000 C   0  0
   14.7359   10.0708    0.0000 C   0  0
   14.0072   10.0708    0.0000 C   0  0
   13.2785    9.6535    0.0000 C   0  0
   12.5498   10.0708    0.0000 C   0  0
   11.8212   10.0708    0.0000 C   0  0
   11.0925    9.6535    0.0000 C   0  0
   10.3638   10.0708    0.0000 C   0  0
    9.6352   10.0708    0.0000 C   0  0
    8.9065    9.6535    0.0000 C   0  0
    8.1778   10.0708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012426

> <Synonyms>
LMGL03012426

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012426

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25105

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1601    7.3930    0.0000 C   0  0
   21.4369    6.9767    0.0000 C   0  0  1  0  0  0
   20.7140    7.3930    0.0000 C   0  0
   19.9908    6.9767    0.0000 O   0  0
   19.2679    7.3930    0.0000 C   0  0
   19.2679    8.2287    0.0000 O   0  0
   21.0190    6.2537    0.0000 O   0  0
   20.2960    5.8358    0.0000 C   0  0
   20.2960    5.0000    0.0000 O   0  0
   19.5731    6.2537    0.0000 C   0  0
   18.5449    6.9767    0.0000 C   0  0
   22.1601    8.2280    0.0000 O   0  0
   22.7504    8.8184    0.0000 C   0  0
   22.7504    9.6533    0.0000 C   0  0
   23.4735    8.4008    0.0000 O   0  0
   18.8446    5.8358    0.0000 C   0  0
   18.1159    6.2537    0.0000 C   0  0
   17.3873    5.8358    0.0000 C   0  0
   16.6586    6.2537    0.0000 C   0  0
   15.9299    5.8358    0.0000 C   0  0
   15.2013    6.2537    0.0000 C   0  0
   14.4726    5.8358    0.0000 C   0  0
   13.7439    6.2537    0.0000 C   0  0
   13.0153    5.8358    0.0000 C   0  0
   12.2866    6.2537    0.0000 C   0  0
   11.5580    5.8358    0.0000 C   0  0
   10.8293    6.2537    0.0000 C   0  0
   10.1006    5.8358    0.0000 C   0  0
    9.3720    6.2537    0.0000 C   0  0
    8.6433    5.8358    0.0000 C   0  0
    7.9146    6.2537    0.0000 C   0  0
    7.1860    5.8358    0.0000 C   0  0
    6.4573    6.2537    0.0000 C   0  0
    5.7287    5.8358    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8164    7.3930    0.0000 C   0  0
   17.0877    6.9767    0.0000 C   0  0
   16.3590    7.3930    0.0000 C   0  0
   15.6304    7.3930    0.0000 C   0  0
   14.9017    6.9767    0.0000 C   0  0
   14.1731    7.3930    0.0000 C   0  0
   13.4444    7.3930    0.0000 C   0  0
   12.7157    6.9767    0.0000 C   0  0
   11.9871    7.3930    0.0000 C   0  0
   11.2584    7.3930    0.0000 C   0  0
   10.5297    6.9767    0.0000 C   0  0
    9.8011    7.3930    0.0000 C   0  0
    9.0724    7.3930    0.0000 C   0  0
    8.3438    6.9767    0.0000 C   0  0
    7.6151    7.3930    0.0000 C   0  0
    6.8864    6.9767    0.0000 C   0  0
    6.1578    7.3930    0.0000 C   0  0
    5.4291    6.9767    0.0000 C   0  0
   22.0224   10.0708    0.0000 C   0  0
   21.2937    9.6534    0.0000 C   0  0
   20.5650   10.0708    0.0000 C   0  0
   19.8364    9.6534    0.0000 C   0  0
   19.1077   10.0708    0.0000 C   0  0
   18.3791   10.0708    0.0000 C   0  0
   17.6504    9.6534    0.0000 C   0  0
   16.9217   10.0708    0.0000 C   0  0
   16.1931   10.0708    0.0000 C   0  0
   15.4644    9.6534    0.0000 C   0  0
   14.7357   10.0708    0.0000 C   0  0
   14.0071   10.0708    0.0000 C   0  0
   13.2784    9.6534    0.0000 C   0  0
   12.5498   10.0708    0.0000 C   0  0
   11.8211   10.0708    0.0000 C   0  0
   11.0924    9.6534    0.0000 C   0  0
   10.3638   10.0708    0.0000 C   0  0
    9.6351   10.0708    0.0000 C   0  0
    8.9064    9.6534    0.0000 C   0  0
    8.1778   10.0708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012427

> <Synonyms>
LMGL03012427

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012427

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25106

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7664    7.3981    0.0000 C   0  0
   21.0417    6.9809    0.0000 C   0  0  1  0  0  0
   20.3173    7.3981    0.0000 C   0  0
   19.5926    6.9809    0.0000 O   0  0
   18.8681    7.3981    0.0000 C   0  0
   18.8681    8.2355    0.0000 O   0  0
   20.6230    6.2564    0.0000 O   0  0
   19.8984    5.8376    0.0000 C   0  0
   19.8984    5.0000    0.0000 O   0  0
   19.1740    6.2564    0.0000 C   0  0
   18.1436    6.9809    0.0000 C   0  0
   21.7664    8.2348    0.0000 O   0  0
   22.3580    8.8265    0.0000 C   0  0
   22.3580    9.6632    0.0000 C   0  0
   23.0826    8.4080    0.0000 O   0  0
   18.4439    5.8376    0.0000 C   0  0
   17.7137    6.2564    0.0000 C   0  0
   16.9835    5.8376    0.0000 C   0  0
   16.2533    6.2564    0.0000 C   0  0
   15.5231    5.8376    0.0000 C   0  0
   14.7929    6.2564    0.0000 C   0  0
   14.0627    5.8376    0.0000 C   0  0
   13.3325    6.2564    0.0000 C   0  0
   12.6023    5.8376    0.0000 C   0  0
   11.8720    6.2564    0.0000 C   0  0
   11.1418    5.8376    0.0000 C   0  0
   10.4116    6.2564    0.0000 C   0  0
    9.6814    5.8376    0.0000 C   0  0
    8.9512    6.2564    0.0000 C   0  0
    8.2210    5.8376    0.0000 C   0  0
    7.4908    6.2564    0.0000 C   0  0
    6.7606    5.8376    0.0000 C   0  0
    6.0304    6.2564    0.0000 C   0  0
    5.3002    5.8376    0.0000 C   0  0
   17.4135    7.3981    0.0000 C   0  0
   16.6833    6.9809    0.0000 C   0  0
   15.9531    7.3981    0.0000 C   0  0
   15.2229    7.3981    0.0000 C   0  0
   14.4927    6.9809    0.0000 C   0  0
   13.7625    7.3981    0.0000 C   0  0
   13.0323    7.3981    0.0000 C   0  0
   12.3021    6.9809    0.0000 C   0  0
   11.5719    7.3981    0.0000 C   0  0
   10.8416    7.3981    0.0000 C   0  0
   10.1114    6.9809    0.0000 C   0  0
    9.3812    7.3981    0.0000 C   0  0
    8.6510    7.3981    0.0000 C   0  0
    7.9208    6.9809    0.0000 C   0  0
    7.1906    7.3981    0.0000 C   0  0
    6.4604    7.3981    0.0000 C   0  0
    5.7302    6.9809    0.0000 C   0  0
    5.0000    7.3981    0.0000 C   0  0
   21.6284   10.0815    0.0000 C   0  0
   20.8982    9.6633    0.0000 C   0  0
   20.1680   10.0815    0.0000 C   0  0
   19.4378    9.6633    0.0000 C   0  0
   18.7076   10.0815    0.0000 C   0  0
   17.9774   10.0815    0.0000 C   0  0
   17.2472    9.6633    0.0000 C   0  0
   16.5170   10.0815    0.0000 C   0  0
   15.7868   10.0815    0.0000 C   0  0
   15.0566    9.6633    0.0000 C   0  0
   14.3263   10.0815    0.0000 C   0  0
   13.5961   10.0815    0.0000 C   0  0
   12.8659    9.6633    0.0000 C   0  0
   12.1357   10.0815    0.0000 C   0  0
   11.4055   10.0815    0.0000 C   0  0
   10.6753    9.6633    0.0000 C   0  0
    9.9451   10.0815    0.0000 C   0  0
    9.2149   10.0815    0.0000 C   0  0
    8.4847    9.6633    0.0000 C   0  0
    7.7545   10.0815    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012428

> <Synonyms>
LMGL03012428

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012428

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25107

> <Molecular_Formula>
C66H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3336    7.4172    0.0000 C   0  0
   21.6031    6.9967    0.0000 C   0  0  1  0  0  0
   20.8729    7.4172    0.0000 C   0  0
   20.1424    6.9967    0.0000 O   0  0
   19.4122    7.4172    0.0000 C   0  0
   19.4122    8.2613    0.0000 O   0  0
   21.1810    6.2664    0.0000 O   0  0
   20.4507    5.8443    0.0000 C   0  0
   20.4507    5.0000    0.0000 O   0  0
   19.7205    6.2664    0.0000 C   0  0
   18.6819    6.9967    0.0000 C   0  0
   22.3336    8.2606    0.0000 O   0  0
   22.9299    8.8570    0.0000 C   0  0
   22.9299    9.7004    0.0000 C   0  0
   23.6603    8.4352    0.0000 O   0  0
   18.9846    5.8443    0.0000 C   0  0
   18.2485    6.2664    0.0000 C   0  0
   17.5125    6.2664    0.0000 C   0  0
   16.7765    5.8443    0.0000 C   0  0
   16.0404    6.2664    0.0000 C   0  0
   15.3044    6.2664    0.0000 C   0  0
   14.5684    5.8443    0.0000 C   0  0
   13.8324    6.2664    0.0000 C   0  0
   13.0963    6.2664    0.0000 C   0  0
   12.3603    5.8443    0.0000 C   0  0
   11.6243    6.2664    0.0000 C   0  0
   10.8882    6.2664    0.0000 C   0  0
   10.1522    5.8443    0.0000 C   0  0
    9.4162    6.2664    0.0000 C   0  0
    8.6801    6.2664    0.0000 C   0  0
    7.9441    5.8443    0.0000 C   0  0
    7.2081    6.2664    0.0000 C   0  0
    6.4721    6.2664    0.0000 C   0  0
    5.7360    5.8443    0.0000 C   0  0
    5.0000    6.2664    0.0000 C   0  0
   17.9459    7.4172    0.0000 C   0  0
   17.2099    6.9967    0.0000 C   0  0
   16.4739    7.4172    0.0000 C   0  0
   15.7379    6.9967    0.0000 C   0  0
   15.0018    7.4172    0.0000 C   0  0
   14.2658    6.9967    0.0000 C   0  0
   13.5298    7.4172    0.0000 C   0  0
   12.7937    7.4172    0.0000 C   0  0
   12.0577    6.9967    0.0000 C   0  0
   11.3217    7.4172    0.0000 C   0  0
   10.5856    7.4172    0.0000 C   0  0
    9.8496    6.9967    0.0000 C   0  0
    9.1136    7.4172    0.0000 C   0  0
    8.3776    6.9967    0.0000 C   0  0
    7.6415    7.4172    0.0000 C   0  0
    6.9055    6.9967    0.0000 C   0  0
   22.1945   10.1220    0.0000 C   0  0
   21.4584    9.7005    0.0000 C   0  0
   20.7224    9.7005    0.0000 C   0  0
   19.9864   10.1220    0.0000 C   0  0
   19.2503    9.7005    0.0000 C   0  0
   18.5143    9.7005    0.0000 C   0  0
   17.7783   10.1220    0.0000 C   0  0
   17.0423    9.7005    0.0000 C   0  0
   16.3062    9.7005    0.0000 C   0  0
   15.5702   10.1220    0.0000 C   0  0
   14.8342    9.7005    0.0000 C   0  0
   14.0981    9.7005    0.0000 C   0  0
   13.3621   10.1220    0.0000 C   0  0
   12.6261    9.7005    0.0000 C   0  0
   11.8901    9.7005    0.0000 C   0  0
   11.1540   10.1220    0.0000 C   0  0
   10.4180    9.7005    0.0000 C   0  0
    9.6820    9.7005    0.0000 C   0  0
    8.9459   10.1220    0.0000 C   0  0
    8.2099    9.7005    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012429

> <Synonyms>
LMGL03012429

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012429

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25108

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3334    7.4172    0.0000 C   0  0
   21.6029    6.9967    0.0000 C   0  0  1  0  0  0
   20.8727    7.4172    0.0000 C   0  0
   20.1422    6.9967    0.0000 O   0  0
   19.4120    7.4172    0.0000 C   0  0
   19.4120    8.2613    0.0000 O   0  0
   21.1808    6.2664    0.0000 O   0  0
   20.4505    5.8443    0.0000 C   0  0
   20.4505    5.0000    0.0000 O   0  0
   19.7203    6.2664    0.0000 C   0  0
   18.6817    6.9967    0.0000 C   0  0
   22.3334    8.2606    0.0000 O   0  0
   22.9296    8.8569    0.0000 C   0  0
   22.9296    9.7003    0.0000 C   0  0
   23.6600    8.4352    0.0000 O   0  0
   18.9844    5.8443    0.0000 C   0  0
   18.2484    6.2664    0.0000 C   0  0
   17.5123    5.8443    0.0000 C   0  0
   16.7763    6.2664    0.0000 C   0  0
   16.0403    5.8443    0.0000 C   0  0
   15.3043    5.8443    0.0000 C   0  0
   14.5683    6.2664    0.0000 C   0  0
   13.8322    5.8443    0.0000 C   0  0
   13.0962    5.8443    0.0000 C   0  0
   12.3602    6.2664    0.0000 C   0  0
   11.6242    5.8443    0.0000 C   0  0
   10.8882    5.8443    0.0000 C   0  0
   10.1521    6.2664    0.0000 C   0  0
    9.4161    5.8443    0.0000 C   0  0
    8.6801    5.8443    0.0000 C   0  0
    7.9441    6.2664    0.0000 C   0  0
    7.2081    5.8443    0.0000 C   0  0
    6.4720    5.8443    0.0000 C   0  0
    5.7360    6.2664    0.0000 C   0  0
    5.0000    5.8443    0.0000 C   0  0
   17.9458    7.4172    0.0000 C   0  0
   17.2098    6.9967    0.0000 C   0  0
   16.4737    7.4172    0.0000 C   0  0
   15.7377    6.9967    0.0000 C   0  0
   15.0017    7.4172    0.0000 C   0  0
   14.2657    6.9967    0.0000 C   0  0
   13.5297    7.4172    0.0000 C   0  0
   12.7936    7.4172    0.0000 C   0  0
   12.0576    6.9967    0.0000 C   0  0
   11.3216    7.4172    0.0000 C   0  0
   10.5856    7.4172    0.0000 C   0  0
    9.8496    6.9967    0.0000 C   0  0
    9.1135    7.4172    0.0000 C   0  0
    8.3775    7.4172    0.0000 C   0  0
    7.6415    6.9967    0.0000 C   0  0
    6.9055    7.4172    0.0000 C   0  0
   22.1942   10.1220    0.0000 C   0  0
   21.4582    9.7004    0.0000 C   0  0
   20.7222    9.7004    0.0000 C   0  0
   19.9862   10.1220    0.0000 C   0  0
   19.2502    9.7004    0.0000 C   0  0
   18.5141    9.7004    0.0000 C   0  0
   17.7781   10.1220    0.0000 C   0  0
   17.0421    9.7004    0.0000 C   0  0
   16.3061    9.7004    0.0000 C   0  0
   15.5701   10.1220    0.0000 C   0  0
   14.8340    9.7004    0.0000 C   0  0
   14.0980    9.7004    0.0000 C   0  0
   13.3620   10.1220    0.0000 C   0  0
   12.6260    9.7004    0.0000 C   0  0
   11.8900    9.7004    0.0000 C   0  0
   11.1539   10.1220    0.0000 C   0  0
   10.4179    9.7004    0.0000 C   0  0
    9.6819    9.7004    0.0000 C   0  0
    8.9459   10.1220    0.0000 C   0  0
    8.2099    9.7004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012430

> <Synonyms>
LMGL03012430

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012430

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25109

> <Molecular_Formula>
C65H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.73634

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.1972    7.3982    0.0000 C   0  0
   21.4725    6.9810    0.0000 C   0  0  1  0  0  0
   20.7480    7.3982    0.0000 C   0  0
   20.0233    6.9810    0.0000 O   0  0
   19.2988    7.3982    0.0000 C   0  0
   19.2988    8.2357    0.0000 O   0  0
   21.0537    6.2564    0.0000 O   0  0
   20.3292    5.8376    0.0000 C   0  0
   20.3292    5.0000    0.0000 O   0  0
   19.6047    6.2564    0.0000 C   0  0
   18.5742    6.9810    0.0000 C   0  0
   22.1972    8.2350    0.0000 O   0  0
   22.7888    8.8267    0.0000 C   0  0
   22.7888    9.6634    0.0000 C   0  0
   23.5135    8.4082    0.0000 O   0  0
   18.8746    5.8376    0.0000 C   0  0
   18.1443    6.2564    0.0000 C   0  0
   17.4141    5.8376    0.0000 C   0  0
   16.6838    6.2564    0.0000 C   0  0
   15.9536    5.8376    0.0000 C   0  0
   15.2234    5.8376    0.0000 C   0  0
   14.4931    6.2564    0.0000 C   0  0
   13.7629    5.8376    0.0000 C   0  0
   13.0326    5.8376    0.0000 C   0  0
   12.3024    6.2564    0.0000 C   0  0
   11.5722    5.8376    0.0000 C   0  0
   10.8419    5.8376    0.0000 C   0  0
   10.1117    6.2564    0.0000 C   0  0
    9.3814    5.8376    0.0000 C   0  0
    8.6512    5.8376    0.0000 C   0  0
    7.9210    6.2564    0.0000 C   0  0
    7.1907    5.8376    0.0000 C   0  0
    6.4605    6.2564    0.0000 C   0  0
    5.7302    5.8376    0.0000 C   0  0
    5.0000    6.2564    0.0000 C   0  0
   17.8441    7.3982    0.0000 C   0  0
   17.1139    6.9810    0.0000 C   0  0
   16.3836    7.3982    0.0000 C   0  0
   15.6534    6.9810    0.0000 C   0  0
   14.9231    7.3982    0.0000 C   0  0
   14.1929    6.9810    0.0000 C   0  0
   13.4627    7.3982    0.0000 C   0  0
   12.7324    6.9810    0.0000 C   0  0
   12.0022    7.3982    0.0000 C   0  0
   11.2719    6.9810    0.0000 C   0  0
   10.5417    7.3982    0.0000 C   0  0
    9.8115    6.9810    0.0000 C   0  0
    9.0812    7.3982    0.0000 C   0  0
    8.3510    6.9810    0.0000 C   0  0
    7.6207    7.3982    0.0000 C   0  0
    6.8905    6.9810    0.0000 C   0  0
    6.1603    7.3982    0.0000 C   0  0
   22.0592   10.0818    0.0000 C   0  0
   21.3290    9.6635    0.0000 C   0  0
   20.5987    9.6635    0.0000 C   0  0
   19.8685   10.0818    0.0000 C   0  0
   19.1383    9.6635    0.0000 C   0  0
   18.4080    9.6635    0.0000 C   0  0
   17.6778   10.0818    0.0000 C   0  0
   16.9475    9.6635    0.0000 C   0  0
   16.2173    9.6635    0.0000 C   0  0
   15.4871   10.0818    0.0000 C   0  0
   14.7568    9.6635    0.0000 C   0  0
   14.0266    9.6635    0.0000 C   0  0
   13.2963   10.0818    0.0000 C   0  0
   12.5661    9.6635    0.0000 C   0  0
   11.8359    9.6635    0.0000 C   0  0
   11.1056   10.0818    0.0000 C   0  0
   10.3754    9.6635    0.0000 C   0  0
    9.6451    9.6635    0.0000 C   0  0
    8.9149   10.0818    0.0000 C   0  0
    8.1847    9.6635    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012431

> <Synonyms>
LMGL03012431

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012431

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25110

> <Molecular_Formula>
C66H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1292    7.3887    0.0000 C   0  0
   21.4073    6.9731    0.0000 C   0  0  1  0  0  0
   20.6857    7.3887    0.0000 C   0  0
   19.9638    6.9731    0.0000 O   0  0
   19.2422    7.3887    0.0000 C   0  0
   19.2422    8.2229    0.0000 O   0  0
   20.9902    6.2514    0.0000 O   0  0
   20.2685    5.8343    0.0000 C   0  0
   20.2685    5.0000    0.0000 O   0  0
   19.5469    6.2514    0.0000 C   0  0
   18.5206    6.9731    0.0000 C   0  0
   22.1292    8.2222    0.0000 O   0  0
   22.7185    8.8115    0.0000 C   0  0
   22.7185    9.6449    0.0000 C   0  0
   23.4403    8.3947    0.0000 O   0  0
   18.8197    5.8343    0.0000 C   0  0
   18.0923    6.2514    0.0000 C   0  0
   17.3650    5.8343    0.0000 C   0  0
   16.6376    6.2514    0.0000 C   0  0
   15.9103    5.8343    0.0000 C   0  0
   15.1829    6.2514    0.0000 C   0  0
   14.4556    5.8343    0.0000 C   0  0
   13.7282    6.2514    0.0000 C   0  0
   13.0009    5.8343    0.0000 C   0  0
   12.2735    6.2514    0.0000 C   0  0
   11.5462    5.8343    0.0000 C   0  0
   10.8188    5.8343    0.0000 C   0  0
   10.0915    6.2514    0.0000 C   0  0
    9.3641    5.8343    0.0000 C   0  0
    8.6368    5.8343    0.0000 C   0  0
    7.9094    6.2514    0.0000 C   0  0
    7.1821    5.8343    0.0000 C   0  0
    6.4547    6.2514    0.0000 C   0  0
    5.7274    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7933    7.3887    0.0000 C   0  0
   17.0660    6.9731    0.0000 C   0  0
   16.3386    7.3887    0.0000 C   0  0
   15.6112    6.9731    0.0000 C   0  0
   14.8839    7.3887    0.0000 C   0  0
   14.1565    6.9731    0.0000 C   0  0
   13.4292    7.3887    0.0000 C   0  0
   12.7018    6.9731    0.0000 C   0  0
   11.9745    7.3887    0.0000 C   0  0
   11.2471    6.9731    0.0000 C   0  0
   10.5198    7.3887    0.0000 C   0  0
    9.7924    6.9731    0.0000 C   0  0
    9.0651    7.3887    0.0000 C   0  0
    8.3377    6.9731    0.0000 C   0  0
    7.6104    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1557    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9917   10.0617    0.0000 C   0  0
   21.2644    9.6450    0.0000 C   0  0
   20.5370    9.6450    0.0000 C   0  0
   19.8097   10.0617    0.0000 C   0  0
   19.0823    9.6450    0.0000 C   0  0
   18.3550    9.6450    0.0000 C   0  0
   17.6276   10.0617    0.0000 C   0  0
   16.9003    9.6450    0.0000 C   0  0
   16.1729    9.6450    0.0000 C   0  0
   15.4456   10.0617    0.0000 C   0  0
   14.7182    9.6450    0.0000 C   0  0
   13.9909    9.6450    0.0000 C   0  0
   13.2635   10.0617    0.0000 C   0  0
   12.5362    9.6450    0.0000 C   0  0
   11.8088    9.6450    0.0000 C   0  0
   11.0815   10.0617    0.0000 C   0  0
   10.3541    9.6450    0.0000 C   0  0
    9.6268    9.6450    0.0000 C   0  0
    8.8994   10.0617    0.0000 C   0  0
    8.1721    9.6450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012432

> <Synonyms>
LMGL03012432

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012432

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25111

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1925    7.3976    0.0000 C   0  0
   21.4679    6.9804    0.0000 C   0  0  1  0  0  0
   20.7436    7.3976    0.0000 C   0  0
   20.0191    6.9804    0.0000 O   0  0
   19.2948    7.3976    0.0000 C   0  0
   19.2948    8.2348    0.0000 O   0  0
   21.0492    6.2561    0.0000 O   0  0
   20.3249    5.8374    0.0000 C   0  0
   20.3249    5.0000    0.0000 O   0  0
   19.6006    6.2561    0.0000 C   0  0
   18.5705    6.9804    0.0000 C   0  0
   22.1925    8.2341    0.0000 O   0  0
   22.7839    8.8256    0.0000 C   0  0
   22.7839    9.6621    0.0000 C   0  0
   23.5083    8.4072    0.0000 O   0  0
   18.8707    5.8374    0.0000 C   0  0
   18.1407    6.2561    0.0000 C   0  0
   17.4106    5.8374    0.0000 C   0  0
   16.6806    6.2561    0.0000 C   0  0
   15.9505    5.8374    0.0000 C   0  0
   15.2205    6.2561    0.0000 C   0  0
   14.4905    5.8374    0.0000 C   0  0
   13.7604    6.2561    0.0000 C   0  0
   13.0304    6.2561    0.0000 C   0  0
   12.3004    5.8374    0.0000 C   0  0
   11.5703    6.2561    0.0000 C   0  0
   10.8403    6.2561    0.0000 C   0  0
   10.1103    5.8374    0.0000 C   0  0
    9.3802    6.2561    0.0000 C   0  0
    8.6502    6.2561    0.0000 C   0  0
    7.9201    5.8374    0.0000 C   0  0
    7.1901    6.2561    0.0000 C   0  0
    6.4601    5.8374    0.0000 C   0  0
    5.7300    6.2561    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8405    7.3976    0.0000 C   0  0
   17.1105    6.9804    0.0000 C   0  0
   16.3805    7.3976    0.0000 C   0  0
   15.6504    6.9804    0.0000 C   0  0
   14.9204    7.3976    0.0000 C   0  0
   14.1903    6.9804    0.0000 C   0  0
   13.4603    7.3976    0.0000 C   0  0
   12.7303    6.9804    0.0000 C   0  0
   12.0002    7.3976    0.0000 C   0  0
   11.2702    7.3976    0.0000 C   0  0
   10.5402    6.9804    0.0000 C   0  0
    9.8101    7.3976    0.0000 C   0  0
    9.0801    6.9804    0.0000 C   0  0
    8.3501    7.3976    0.0000 C   0  0
    7.6200    6.9804    0.0000 C   0  0
    6.8900    7.3976    0.0000 C   0  0
    6.1599    6.9804    0.0000 C   0  0
    5.4299    7.3976    0.0000 C   0  0
   22.0545   10.0803    0.0000 C   0  0
   21.3244    9.6622    0.0000 C   0  0
   20.5944    9.6622    0.0000 C   0  0
   19.8643   10.0803    0.0000 C   0  0
   19.1343    9.6622    0.0000 C   0  0
   18.4043    9.6622    0.0000 C   0  0
   17.6742   10.0803    0.0000 C   0  0
   16.9442    9.6622    0.0000 C   0  0
   16.2142    9.6622    0.0000 C   0  0
   15.4841   10.0803    0.0000 C   0  0
   14.7541    9.6622    0.0000 C   0  0
   14.0241    9.6622    0.0000 C   0  0
   13.2940   10.0803    0.0000 C   0  0
   12.5640    9.6622    0.0000 C   0  0
   11.8339    9.6622    0.0000 C   0  0
   11.1039   10.0803    0.0000 C   0  0
   10.3739    9.6622    0.0000 C   0  0
    9.6438    9.6622    0.0000 C   0  0
    8.9138   10.0803    0.0000 C   0  0
    8.1838    9.6622    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012433

> <Synonyms>
LMGL03012433

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012433

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25112

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1605    7.3931    0.0000 C   0  0
   21.4372    6.9767    0.0000 C   0  0  1  0  0  0
   20.7143    7.3931    0.0000 C   0  0
   19.9911    6.9767    0.0000 O   0  0
   19.2682    7.3931    0.0000 C   0  0
   19.2682    8.2288    0.0000 O   0  0
   21.0194    6.2537    0.0000 O   0  0
   20.2964    5.8359    0.0000 C   0  0
   20.2964    5.0000    0.0000 O   0  0
   19.5735    6.2537    0.0000 C   0  0
   18.5452    6.9767    0.0000 C   0  0
   22.1605    8.2280    0.0000 O   0  0
   22.7508    8.8185    0.0000 C   0  0
   22.7508    9.6534    0.0000 C   0  0
   23.4739    8.4009    0.0000 O   0  0
   18.8449    5.8359    0.0000 C   0  0
   18.1162    6.2537    0.0000 C   0  0
   17.3875    5.8359    0.0000 C   0  0
   16.6588    6.2537    0.0000 C   0  0
   15.9302    5.8359    0.0000 C   0  0
   15.2015    6.2537    0.0000 C   0  0
   14.4728    5.8359    0.0000 C   0  0
   13.7441    6.2537    0.0000 C   0  0
   13.0155    5.8359    0.0000 C   0  0
   12.2868    6.2537    0.0000 C   0  0
   11.5581    5.8359    0.0000 C   0  0
   10.8294    5.8359    0.0000 C   0  0
   10.1007    6.2537    0.0000 C   0  0
    9.3721    5.8359    0.0000 C   0  0
    8.6434    6.2537    0.0000 C   0  0
    7.9147    5.8359    0.0000 C   0  0
    7.1860    6.2537    0.0000 C   0  0
    6.4574    5.8359    0.0000 C   0  0
    5.7287    6.2537    0.0000 C   0  0
    5.0000    5.8359    0.0000 C   0  0
   17.8166    7.3931    0.0000 C   0  0
   17.0880    6.9767    0.0000 C   0  0
   16.3593    7.3931    0.0000 C   0  0
   15.6306    6.9767    0.0000 C   0  0
   14.9019    7.3931    0.0000 C   0  0
   14.1732    6.9767    0.0000 C   0  0
   13.4446    7.3931    0.0000 C   0  0
   12.7159    6.9767    0.0000 C   0  0
   11.9872    7.3931    0.0000 C   0  0
   11.2585    7.3931    0.0000 C   0  0
   10.5299    6.9767    0.0000 C   0  0
    9.8012    7.3931    0.0000 C   0  0
    9.0725    7.3931    0.0000 C   0  0
    8.3438    6.9767    0.0000 C   0  0
    7.6151    7.3931    0.0000 C   0  0
    6.8865    6.9767    0.0000 C   0  0
    6.1578    7.3931    0.0000 C   0  0
    5.4291    6.9767    0.0000 C   0  0
   22.0227   10.0709    0.0000 C   0  0
   21.2940    9.6535    0.0000 C   0  0
   20.5654    9.6535    0.0000 C   0  0
   19.8367   10.0709    0.0000 C   0  0
   19.1080    9.6535    0.0000 C   0  0
   18.3793    9.6535    0.0000 C   0  0
   17.6507   10.0709    0.0000 C   0  0
   16.9220    9.6535    0.0000 C   0  0
   16.1933    9.6535    0.0000 C   0  0
   15.4646   10.0709    0.0000 C   0  0
   14.7359    9.6535    0.0000 C   0  0
   14.0073    9.6535    0.0000 C   0  0
   13.2786   10.0709    0.0000 C   0  0
   12.5499    9.6535    0.0000 C   0  0
   11.8212    9.6535    0.0000 C   0  0
   11.0926   10.0709    0.0000 C   0  0
   10.3639    9.6535    0.0000 C   0  0
    9.6352    9.6535    0.0000 C   0  0
    8.9065   10.0709    0.0000 C   0  0
    8.1778    9.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012434

> <Synonyms>
LMGL03012434

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012434

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25113

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1602    7.3931    0.0000 C   0  0
   21.4370    6.9767    0.0000 C   0  0  1  0  0  0
   20.7141    7.3931    0.0000 C   0  0
   19.9909    6.9767    0.0000 O   0  0
   19.2680    7.3931    0.0000 C   0  0
   19.2680    8.2287    0.0000 O   0  0
   21.0192    6.2537    0.0000 O   0  0
   20.2962    5.8358    0.0000 C   0  0
   20.2962    5.0000    0.0000 O   0  0
   19.5733    6.2537    0.0000 C   0  0
   18.5450    6.9767    0.0000 C   0  0
   22.1602    8.2280    0.0000 O   0  0
   22.7506    8.8184    0.0000 C   0  0
   22.7506    9.6534    0.0000 C   0  0
   23.4737    8.4009    0.0000 O   0  0
   18.8447    5.8358    0.0000 C   0  0
   18.1160    6.2537    0.0000 C   0  0
   17.3874    5.8358    0.0000 C   0  0
   16.6587    6.2537    0.0000 C   0  0
   15.9300    5.8358    0.0000 C   0  0
   15.2014    6.2537    0.0000 C   0  0
   14.4727    5.8358    0.0000 C   0  0
   13.7440    6.2537    0.0000 C   0  0
   13.0154    5.8358    0.0000 C   0  0
   12.2867    6.2537    0.0000 C   0  0
   11.5580    5.8358    0.0000 C   0  0
   10.8293    6.2537    0.0000 C   0  0
   10.1007    5.8358    0.0000 C   0  0
    9.3720    6.2537    0.0000 C   0  0
    8.6433    5.8358    0.0000 C   0  0
    7.9147    6.2537    0.0000 C   0  0
    7.1860    5.8358    0.0000 C   0  0
    6.4573    6.2537    0.0000 C   0  0
    5.7287    5.8358    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8165    7.3931    0.0000 C   0  0
   17.0878    6.9767    0.0000 C   0  0
   16.3591    7.3931    0.0000 C   0  0
   15.6305    6.9767    0.0000 C   0  0
   14.9018    7.3931    0.0000 C   0  0
   14.1731    6.9767    0.0000 C   0  0
   13.4445    6.9767    0.0000 C   0  0
   12.7158    7.3931    0.0000 C   0  0
   11.9871    6.9767    0.0000 C   0  0
   11.2585    6.9767    0.0000 C   0  0
   10.5298    7.3931    0.0000 C   0  0
    9.8011    6.9767    0.0000 C   0  0
    9.0724    6.9767    0.0000 C   0  0
    8.3438    7.3931    0.0000 C   0  0
    7.6151    6.9767    0.0000 C   0  0
    6.8864    7.3931    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0225   10.0708    0.0000 C   0  0
   21.2938    9.6535    0.0000 C   0  0
   20.5652    9.6535    0.0000 C   0  0
   19.8365   10.0708    0.0000 C   0  0
   19.1078    9.6535    0.0000 C   0  0
   18.3792    9.6535    0.0000 C   0  0
   17.6505   10.0708    0.0000 C   0  0
   16.9218    9.6535    0.0000 C   0  0
   16.1932    9.6535    0.0000 C   0  0
   15.4645   10.0708    0.0000 C   0  0
   14.7358    9.6535    0.0000 C   0  0
   14.0072    9.6535    0.0000 C   0  0
   13.2785   10.0708    0.0000 C   0  0
   12.5498    9.6535    0.0000 C   0  0
   11.8211    9.6535    0.0000 C   0  0
   11.0925   10.0708    0.0000 C   0  0
   10.3638    9.6535    0.0000 C   0  0
    9.6351    9.6535    0.0000 C   0  0
    8.9065   10.0708    0.0000 C   0  0
    8.1778    9.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012435

> <Synonyms>
LMGL03012435

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012435

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25114

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7666    7.3981    0.0000 C   0  0
   21.0418    6.9809    0.0000 C   0  0  1  0  0  0
   20.3174    7.3981    0.0000 C   0  0
   19.5927    6.9809    0.0000 O   0  0
   18.8682    7.3981    0.0000 C   0  0
   18.8682    8.2355    0.0000 O   0  0
   20.6231    6.2564    0.0000 O   0  0
   19.8986    5.8376    0.0000 C   0  0
   19.8986    5.0000    0.0000 O   0  0
   19.1741    6.2564    0.0000 C   0  0
   18.1437    6.9809    0.0000 C   0  0
   21.7666    8.2348    0.0000 O   0  0
   22.3582    8.8265    0.0000 C   0  0
   22.3582    9.6632    0.0000 C   0  0
   23.0828    8.4081    0.0000 O   0  0
   18.4440    5.8376    0.0000 C   0  0
   17.7138    6.2564    0.0000 C   0  0
   16.9836    5.8376    0.0000 C   0  0
   16.2534    6.2564    0.0000 C   0  0
   15.5232    5.8376    0.0000 C   0  0
   14.7930    6.2564    0.0000 C   0  0
   14.0627    5.8376    0.0000 C   0  0
   13.3325    6.2564    0.0000 C   0  0
   12.6023    5.8376    0.0000 C   0  0
   11.8721    6.2564    0.0000 C   0  0
   11.1419    5.8376    0.0000 C   0  0
   10.4117    6.2564    0.0000 C   0  0
    9.6815    5.8376    0.0000 C   0  0
    8.9513    6.2564    0.0000 C   0  0
    8.2210    5.8376    0.0000 C   0  0
    7.4908    6.2564    0.0000 C   0  0
    6.7606    5.8376    0.0000 C   0  0
    6.0304    6.2564    0.0000 C   0  0
    5.3002    5.8376    0.0000 C   0  0
   17.4136    7.3981    0.0000 C   0  0
   16.6834    6.9809    0.0000 C   0  0
   15.9532    7.3981    0.0000 C   0  0
   15.2230    7.3981    0.0000 C   0  0
   14.4928    6.9809    0.0000 C   0  0
   13.7625    7.3981    0.0000 C   0  0
   13.0323    7.3981    0.0000 C   0  0
   12.3021    6.9809    0.0000 C   0  0
   11.5719    7.3981    0.0000 C   0  0
   10.8417    7.3981    0.0000 C   0  0
   10.1115    6.9809    0.0000 C   0  0
    9.3813    7.3981    0.0000 C   0  0
    8.6511    7.3981    0.0000 C   0  0
    7.9208    6.9809    0.0000 C   0  0
    7.1906    7.3981    0.0000 C   0  0
    6.4604    6.9809    0.0000 C   0  0
    5.7302    7.3981    0.0000 C   0  0
    5.0000    6.9809    0.0000 C   0  0
   21.6285   10.0816    0.0000 C   0  0
   20.8983    9.6633    0.0000 C   0  0
   20.1681    9.6633    0.0000 C   0  0
   19.4379   10.0816    0.0000 C   0  0
   18.7077    9.6633    0.0000 C   0  0
   17.9775    9.6633    0.0000 C   0  0
   17.2473   10.0816    0.0000 C   0  0
   16.5171    9.6633    0.0000 C   0  0
   15.7869    9.6633    0.0000 C   0  0
   15.0566   10.0816    0.0000 C   0  0
   14.3264    9.6633    0.0000 C   0  0
   13.5962    9.6633    0.0000 C   0  0
   12.8660   10.0816    0.0000 C   0  0
   12.1358    9.6633    0.0000 C   0  0
   11.4056    9.6633    0.0000 C   0  0
   10.6754   10.0816    0.0000 C   0  0
    9.9452    9.6633    0.0000 C   0  0
    9.2149    9.6633    0.0000 C   0  0
    8.4847   10.0816    0.0000 C   0  0
    7.7545    9.6633    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012436

> <Synonyms>
LMGL03012436

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012436

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25115

> <Molecular_Formula>
C66H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.81459

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   21.9651    7.4265    0.0000 C   0  0
   21.2318    7.0044    0.0000 C   0  0  1  0  0  0
   20.4987    7.4265    0.0000 C   0  0
   19.7654    7.0044    0.0000 O   0  0
   19.0324    7.4265    0.0000 C   0  0
   19.0324    8.2739    0.0000 O   0  0
   20.8080    6.2712    0.0000 O   0  0
   20.0749    5.8475    0.0000 C   0  0
   20.0749    5.0000    0.0000 O   0  0
   19.3419    6.2712    0.0000 C   0  0
   18.2993    7.0044    0.0000 C   0  0
   21.9651    8.2731    0.0000 O   0  0
   22.5636    8.8718    0.0000 C   0  0
   22.5636    9.7184    0.0000 C   0  0
   23.2969    8.4484    0.0000 O   0  0
   18.6032    5.8475    0.0000 C   0  0
   17.8643    6.2712    0.0000 C   0  0
   17.1255    5.8475    0.0000 C   0  0
   16.3866    5.8475    0.0000 C   0  0
   15.6477    6.2712    0.0000 C   0  0
   14.9089    5.8475    0.0000 C   0  0
   14.1700    5.8475    0.0000 C   0  0
   13.4312    6.2712    0.0000 C   0  0
   12.6923    5.8475    0.0000 C   0  0
   11.9535    5.8475    0.0000 C   0  0
   11.2146    6.2712    0.0000 C   0  0
   10.4757    5.8475    0.0000 C   0  0
    9.7369    5.8475    0.0000 C   0  0
    8.9980    6.2712    0.0000 C   0  0
    8.2592    5.8475    0.0000 C   0  0
    7.5203    5.8475    0.0000 C   0  0
    6.7815    6.2712    0.0000 C   0  0
    6.0426    5.8475    0.0000 C   0  0
   17.5606    7.4265    0.0000 C   0  0
   16.8217    7.0044    0.0000 C   0  0
   16.0828    7.4265    0.0000 C   0  0
   15.3440    7.4265    0.0000 C   0  0
   14.6051    7.0044    0.0000 C   0  0
   13.8663    7.4265    0.0000 C   0  0
   13.1274    7.4265    0.0000 C   0  0
   12.3886    7.0044    0.0000 C   0  0
   11.6497    7.4265    0.0000 C   0  0
   10.9109    7.4265    0.0000 C   0  0
   10.1720    7.0044    0.0000 C   0  0
    9.4331    7.4265    0.0000 C   0  0
    8.6943    7.4265    0.0000 C   0  0
    7.9554    7.0044    0.0000 C   0  0
    7.2166    7.4265    0.0000 C   0  0
    6.4777    7.4265    0.0000 C   0  0
    5.7389    7.0044    0.0000 C   0  0
    5.0000    7.4265    0.0000 C   0  0
   21.8254   10.1417    0.0000 C   0  0
   21.0865    9.7185    0.0000 C   0  0
   20.3477    9.7185    0.0000 C   0  0
   19.6088   10.1417    0.0000 C   0  0
   18.8700    9.7185    0.0000 C   0  0
   18.1311    9.7185    0.0000 C   0  0
   17.3923   10.1417    0.0000 C   0  0
   16.6534    9.7185    0.0000 C   0  0
   15.9146    9.7185    0.0000 C   0  0
   15.1757   10.1417    0.0000 C   0  0
   14.4368    9.7185    0.0000 C   0  0
   13.6980    9.7185    0.0000 C   0  0
   12.9591   10.1417    0.0000 C   0  0
   12.2203    9.7185    0.0000 C   0  0
   11.4814    9.7185    0.0000 C   0  0
   10.7426   10.1417    0.0000 C   0  0
   10.0037    9.7185    0.0000 C   0  0
    9.2648    9.7185    0.0000 C   0  0
    8.5260   10.1417    0.0000 C   0  0
    7.7871    9.7185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012437

> <Synonyms>
LMGL03012437

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012437

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25116

> <Molecular_Formula>
C65H94O6

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.70504

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.9869    7.3665    0.0000 C   0  0
   22.2717    6.9548    0.0000 C   0  0  1  0  0  0
   21.5568    7.3665    0.0000 C   0  0
   20.8416    6.9548    0.0000 O   0  0
   20.1267    7.3665    0.0000 C   0  0
   20.1267    8.1929    0.0000 O   0  0
   21.8584    6.2398    0.0000 O   0  0
   21.1434    5.8266    0.0000 C   0  0
   21.1434    5.0000    0.0000 O   0  0
   20.4286    6.2398    0.0000 C   0  0
   19.4117    6.9548    0.0000 C   0  0
   22.9869    8.1922    0.0000 O   0  0
   23.5706    8.7761    0.0000 C   0  0
   23.5706    9.6018    0.0000 C   0  0
   24.2857    8.3632    0.0000 O   0  0
   19.7081    5.8266    0.0000 C   0  0
   18.9875    6.2398    0.0000 C   0  0
   18.2669    5.8266    0.0000 C   0  0
   17.5463    6.2398    0.0000 C   0  0
   16.8257    5.8266    0.0000 C   0  0
   16.1051    6.2398    0.0000 C   0  0
   15.3845    5.8266    0.0000 C   0  0
   14.6639    6.2398    0.0000 C   0  0
   13.9433    5.8266    0.0000 C   0  0
   13.2227    6.2398    0.0000 C   0  0
   12.5022    5.8266    0.0000 C   0  0
   11.7816    5.8266    0.0000 C   0  0
   11.0610    6.2398    0.0000 C   0  0
   10.3404    5.8266    0.0000 C   0  0
    9.6198    6.2398    0.0000 C   0  0
    8.8992    5.8266    0.0000 C   0  0
    8.1786    6.2398    0.0000 C   0  0
    7.4580    5.8266    0.0000 C   0  0
    6.7374    6.2398    0.0000 C   0  0
    6.0168    5.8266    0.0000 C   0  0
   18.6912    7.3665    0.0000 C   0  0
   17.9706    6.9548    0.0000 C   0  0
   17.2500    7.3665    0.0000 C   0  0
   16.5295    6.9548    0.0000 C   0  0
   15.8089    7.3665    0.0000 C   0  0
   15.0883    6.9548    0.0000 C   0  0
   14.3677    7.3665    0.0000 C   0  0
   13.6471    6.9548    0.0000 C   0  0
   12.9265    7.3665    0.0000 C   0  0
   12.2059    6.9548    0.0000 C   0  0
   11.4853    7.3665    0.0000 C   0  0
   10.7647    7.3665    0.0000 C   0  0
   10.0441    6.9548    0.0000 C   0  0
    9.3235    7.3665    0.0000 C   0  0
    8.6030    6.9548    0.0000 C   0  0
    7.8824    7.3665    0.0000 C   0  0
    7.1618    6.9548    0.0000 C   0  0
    6.4412    7.3665    0.0000 C   0  0
    5.7206    6.9548    0.0000 C   0  0
    5.0000    7.3665    0.0000 C   0  0
   22.8506   10.0146    0.0000 C   0  0
   22.1301    9.6019    0.0000 C   0  0
   21.4095   10.0146    0.0000 C   0  0
   20.6889    9.6019    0.0000 C   0  0
   19.9683   10.0146    0.0000 C   0  0
   19.2477    9.6019    0.0000 C   0  0
   18.5271   10.0146    0.0000 C   0  0
   17.8065    9.6019    0.0000 C   0  0
   17.0859   10.0146    0.0000 C   0  0
   16.3653    9.6019    0.0000 C   0  0
   15.6447   10.0146    0.0000 C   0  0
   14.9241   10.0146    0.0000 C   0  0
   14.2035    9.6019    0.0000 C   0  0
   13.4830   10.0146    0.0000 C   0  0
   12.7624    9.6019    0.0000 C   0  0
   12.0418   10.0146    0.0000 C   0  0
   11.3212    9.6019    0.0000 C   0  0
   10.6006   10.0146    0.0000 C   0  0
    9.8800    9.6019    0.0000 C   0  0
    9.1594   10.0146    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012438

> <Synonyms>
LMGL03012438

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012438

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25117

> <Molecular_Formula>
C69H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1052.97109

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3617    7.3796    0.0000 C   0  0
   21.6425    6.9656    0.0000 C   0  0  1  0  0  0
   20.9237    7.3796    0.0000 C   0  0
   20.2045    6.9656    0.0000 O   0  0
   19.4857    7.3796    0.0000 C   0  0
   19.4857    8.2106    0.0000 O   0  0
   21.2270    6.2467    0.0000 O   0  0
   20.5081    5.8311    0.0000 C   0  0
   20.5081    5.0000    0.0000 O   0  0
   19.7892    6.2467    0.0000 C   0  0
   18.7668    6.9656    0.0000 C   0  0
   22.3617    8.2099    0.0000 O   0  0
   22.9487    8.7970    0.0000 C   0  0
   22.9487    9.6272    0.0000 C   0  0
   23.6677    8.3817    0.0000 O   0  0
   19.0647    5.8311    0.0000 C   0  0
   18.3402    6.2467    0.0000 C   0  0
   17.6156    5.8311    0.0000 C   0  0
   16.8910    6.2467    0.0000 C   0  0
   16.1665    5.8311    0.0000 C   0  0
   15.4419    6.2467    0.0000 C   0  0
   14.7173    5.8311    0.0000 C   0  0
   13.9927    6.2467    0.0000 C   0  0
   13.2682    6.2467    0.0000 C   0  0
   12.5436    5.8311    0.0000 C   0  0
   11.8190    6.2467    0.0000 C   0  0
   11.0945    6.2467    0.0000 C   0  0
   10.3699    5.8311    0.0000 C   0  0
    9.6453    6.2467    0.0000 C   0  0
    8.9207    6.2467    0.0000 C   0  0
    8.1962    5.8311    0.0000 C   0  0
    7.4716    6.2467    0.0000 C   0  0
    6.7470    5.8311    0.0000 C   0  0
    6.0225    6.2467    0.0000 C   0  0
    5.2979    5.8311    0.0000 C   0  0
   18.0423    7.3796    0.0000 C   0  0
   17.3177    6.9656    0.0000 C   0  0
   16.5932    7.3796    0.0000 C   0  0
   15.8686    6.9656    0.0000 C   0  0
   15.1440    7.3796    0.0000 C   0  0
   14.4194    6.9656    0.0000 C   0  0
   13.6949    7.3796    0.0000 C   0  0
   12.9703    6.9656    0.0000 C   0  0
   12.2457    7.3796    0.0000 C   0  0
   11.5211    6.9656    0.0000 C   0  0
   10.7966    7.3796    0.0000 C   0  0
   10.0720    6.9656    0.0000 C   0  0
    9.3474    7.3796    0.0000 C   0  0
    8.6229    6.9656    0.0000 C   0  0
    7.8983    7.3796    0.0000 C   0  0
    7.1737    6.9656    0.0000 C   0  0
    6.4491    7.3796    0.0000 C   0  0
    5.7246    6.9656    0.0000 C   0  0
    5.0000    7.3796    0.0000 C   0  0
   22.2247   10.0423    0.0000 C   0  0
   21.5001    9.6273    0.0000 C   0  0
   20.7755   10.0423    0.0000 C   0  0
   20.0510    9.6273    0.0000 C   0  0
   19.3264   10.0423    0.0000 C   0  0
   18.6018    9.6273    0.0000 C   0  0
   17.8773   10.0423    0.0000 C   0  0
   17.1527    9.6273    0.0000 C   0  0
   16.4281    9.6273    0.0000 C   0  0
   15.7035   10.0423    0.0000 C   0  0
   14.9790    9.6273    0.0000 C   0  0
   14.2544    9.6273    0.0000 C   0  0
   13.5298   10.0423    0.0000 C   0  0
   12.8053    9.6273    0.0000 C   0  0
   12.0807    9.6273    0.0000 C   0  0
   11.3561   10.0423    0.0000 C   0  0
   10.6315    9.6273    0.0000 C   0  0
    9.9070   10.0423    0.0000 C   0  0
    9.1824    9.6273    0.0000 C   0  0
    8.4578   10.0423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012439

> <Synonyms>
LMGL03012439

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012439

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25118

> <Molecular_Formula>
C68H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0190    7.3708    0.0000 C   0  0
   22.3025    6.9583    0.0000 C   0  0  1  0  0  0
   21.5864    7.3708    0.0000 C   0  0
   20.8699    6.9583    0.0000 O   0  0
   20.1537    7.3708    0.0000 C   0  0
   20.1537    8.1986    0.0000 O   0  0
   21.8885    6.2420    0.0000 O   0  0
   21.1723    5.8281    0.0000 C   0  0
   21.1723    5.0000    0.0000 O   0  0
   20.4561    6.2420    0.0000 C   0  0
   19.4375    6.9583    0.0000 C   0  0
   23.0190    8.1979    0.0000 O   0  0
   23.6038    8.7828    0.0000 C   0  0
   23.6038    9.6100    0.0000 C   0  0
   24.3202    8.3692    0.0000 O   0  0
   19.7343    5.8281    0.0000 C   0  0
   19.0125    6.2420    0.0000 C   0  0
   18.2906    5.8281    0.0000 C   0  0
   17.5687    6.2420    0.0000 C   0  0
   16.8468    5.8281    0.0000 C   0  0
   16.1249    6.2420    0.0000 C   0  0
   15.4031    5.8281    0.0000 C   0  0
   14.6812    6.2420    0.0000 C   0  0
   13.9593    5.8281    0.0000 C   0  0
   13.2374    6.2420    0.0000 C   0  0
   12.5156    5.8281    0.0000 C   0  0
   11.7937    5.8281    0.0000 C   0  0
   11.0718    6.2420    0.0000 C   0  0
   10.3499    5.8281    0.0000 C   0  0
    9.6280    6.2420    0.0000 C   0  0
    8.9062    5.8281    0.0000 C   0  0
    8.1843    6.2420    0.0000 C   0  0
    7.4624    5.8281    0.0000 C   0  0
    6.7405    6.2420    0.0000 C   0  0
    6.0187    5.8281    0.0000 C   0  0
   18.7157    7.3708    0.0000 C   0  0
   17.9938    6.9583    0.0000 C   0  0
   17.2719    7.3708    0.0000 C   0  0
   16.5501    6.9583    0.0000 C   0  0
   15.8282    7.3708    0.0000 C   0  0
   15.1063    6.9583    0.0000 C   0  0
   14.3844    7.3708    0.0000 C   0  0
   13.6625    6.9583    0.0000 C   0  0
   12.9407    7.3708    0.0000 C   0  0
   12.2188    6.9583    0.0000 C   0  0
   11.4969    7.3708    0.0000 C   0  0
   10.7750    6.9583    0.0000 C   0  0
   10.0531    7.3708    0.0000 C   0  0
    9.3313    6.9583    0.0000 C   0  0
    8.6094    7.3708    0.0000 C   0  0
    7.8875    6.9583    0.0000 C   0  0
    7.1656    7.3708    0.0000 C   0  0
    6.4438    6.9583    0.0000 C   0  0
    5.7219    7.3708    0.0000 C   0  0
    5.0000    6.9583    0.0000 C   0  0
   22.8825   10.0236    0.0000 C   0  0
   22.1607    9.6101    0.0000 C   0  0
   21.4388   10.0236    0.0000 C   0  0
   20.7169    9.6101    0.0000 C   0  0
   19.9950   10.0236    0.0000 C   0  0
   19.2731    9.6101    0.0000 C   0  0
   18.5513   10.0236    0.0000 C   0  0
   17.8294    9.6101    0.0000 C   0  0
   17.1075    9.6101    0.0000 C   0  0
   16.3856   10.0236    0.0000 C   0  0
   15.6637    9.6101    0.0000 C   0  0
   14.9419    9.6101    0.0000 C   0  0
   14.2200   10.0236    0.0000 C   0  0
   13.4981    9.6101    0.0000 C   0  0
   12.7762    9.6101    0.0000 C   0  0
   12.0544   10.0236    0.0000 C   0  0
   11.3325    9.6101    0.0000 C   0  0
   10.6106   10.0236    0.0000 C   0  0
    9.8887    9.6101    0.0000 C   0  0
    9.1668   10.0236    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012440

> <Synonyms>
LMGL03012440

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012440

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25119

> <Molecular_Formula>
C69H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.95544

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1287    7.3887    0.0000 C   0  0
   21.4068    6.9731    0.0000 C   0  0  1  0  0  0
   20.6852    7.3887    0.0000 C   0  0
   19.9633    6.9731    0.0000 O   0  0
   19.2418    7.3887    0.0000 C   0  0
   19.2418    8.2228    0.0000 O   0  0
   20.9897    6.2514    0.0000 O   0  0
   20.2680    5.8343    0.0000 C   0  0
   20.2680    5.0000    0.0000 O   0  0
   19.5464    6.2514    0.0000 C   0  0
   18.5201    6.9731    0.0000 C   0  0
   22.1287    8.2221    0.0000 O   0  0
   22.7179    8.8114    0.0000 C   0  0
   22.7179    9.6448    0.0000 C   0  0
   23.4397    8.3946    0.0000 O   0  0
   18.8192    5.8343    0.0000 C   0  0
   18.0919    6.2514    0.0000 C   0  0
   17.3646    5.8343    0.0000 C   0  0
   16.6372    6.2514    0.0000 C   0  0
   15.9099    5.8343    0.0000 C   0  0
   15.1826    6.2514    0.0000 C   0  0
   14.4553    5.8343    0.0000 C   0  0
   13.7279    6.2514    0.0000 C   0  0
   13.0006    5.8343    0.0000 C   0  0
   12.2733    6.2514    0.0000 C   0  0
   11.5459    5.8343    0.0000 C   0  0
   10.8186    5.8343    0.0000 C   0  0
   10.0913    6.2514    0.0000 C   0  0
    9.3640    5.8343    0.0000 C   0  0
    8.6366    5.8343    0.0000 C   0  0
    7.9093    6.2514    0.0000 C   0  0
    7.1820    5.8343    0.0000 C   0  0
    6.4547    6.2514    0.0000 C   0  0
    5.7273    5.8343    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
   17.7929    7.3887    0.0000 C   0  0
   17.0655    6.9731    0.0000 C   0  0
   16.3382    7.3887    0.0000 C   0  0
   15.6109    7.3887    0.0000 C   0  0
   14.8836    6.9731    0.0000 C   0  0
   14.1562    7.3887    0.0000 C   0  0
   13.4289    7.3887    0.0000 C   0  0
   12.7016    6.9731    0.0000 C   0  0
   11.9743    7.3887    0.0000 C   0  0
   11.2469    7.3887    0.0000 C   0  0
   10.5196    6.9731    0.0000 C   0  0
    9.7923    7.3887    0.0000 C   0  0
    9.0650    7.3887    0.0000 C   0  0
    8.3376    6.9731    0.0000 C   0  0
    7.6103    7.3887    0.0000 C   0  0
    6.8830    6.9731    0.0000 C   0  0
    6.1556    7.3887    0.0000 C   0  0
    5.4283    6.9731    0.0000 C   0  0
   21.9912   10.0615    0.0000 C   0  0
   21.2638    9.6449    0.0000 C   0  0
   20.5365   10.0615    0.0000 C   0  0
   19.8092    9.6449    0.0000 C   0  0
   19.0819   10.0615    0.0000 C   0  0
   18.3545    9.6449    0.0000 C   0  0
   17.6272   10.0615    0.0000 C   0  0
   16.8999    9.6449    0.0000 C   0  0
   16.1726   10.0615    0.0000 C   0  0
   15.4452    9.6449    0.0000 C   0  0
   14.7179   10.0615    0.0000 C   0  0
   13.9906   10.0615    0.0000 C   0  0
   13.2632    9.6449    0.0000 C   0  0
   12.5359   10.0615    0.0000 C   0  0
   11.8086   10.0615    0.0000 C   0  0
   11.0813    9.6449    0.0000 C   0  0
   10.3539   10.0615    0.0000 C   0  0
    9.6266    9.6449    0.0000 C   0  0
    8.8993   10.0615    0.0000 C   0  0
    8.1720    9.6449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012441

> <Synonyms>
LMGL03012441

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012441

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25120

> <Molecular_Formula>
C67H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1014.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1919    7.3975    0.0000 C   0  0
   21.4673    6.9804    0.0000 C   0  0  1  0  0  0
   20.7431    7.3975    0.0000 C   0  0
   20.0186    6.9804    0.0000 O   0  0
   19.2943    7.3975    0.0000 C   0  0
   19.2943    8.2347    0.0000 O   0  0
   21.0487    6.2560    0.0000 O   0  0
   20.3244    5.8374    0.0000 C   0  0
   20.3244    5.0000    0.0000 O   0  0
   19.6001    6.2560    0.0000 C   0  0
   18.5700    6.9804    0.0000 C   0  0
   22.1919    8.2340    0.0000 O   0  0
   22.7833    8.8255    0.0000 C   0  0
   22.7833    9.6619    0.0000 C   0  0
   23.5077    8.4071    0.0000 O   0  0
   18.8702    5.8374    0.0000 C   0  0
   18.1402    6.2560    0.0000 C   0  0
   17.4102    5.8374    0.0000 C   0  0
   16.6802    6.2560    0.0000 C   0  0
   15.9502    5.8374    0.0000 C   0  0
   15.2202    6.2560    0.0000 C   0  0
   14.4902    5.8374    0.0000 C   0  0
   13.7601    6.2560    0.0000 C   0  0
   13.0301    6.2560    0.0000 C   0  0
   12.3001    5.8374    0.0000 C   0  0
   11.5701    6.2560    0.0000 C   0  0
   10.8401    6.2560    0.0000 C   0  0
   10.1101    5.8374    0.0000 C   0  0
    9.3801    6.2560    0.0000 C   0  0
    8.6501    6.2560    0.0000 C   0  0
    7.9200    5.8374    0.0000 C   0  0
    7.1900    6.2560    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2560    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8401    7.3975    0.0000 C   0  0
   17.1101    6.9804    0.0000 C   0  0
   16.3801    7.3975    0.0000 C   0  0
   15.6501    7.3975    0.0000 C   0  0
   14.9200    6.9804    0.0000 C   0  0
   14.1900    7.3975    0.0000 C   0  0
   13.4600    7.3975    0.0000 C   0  0
   12.7300    6.9804    0.0000 C   0  0
   12.0000    7.3975    0.0000 C   0  0
   11.2700    7.3975    0.0000 C   0  0
   10.5400    6.9804    0.0000 C   0  0
    9.8100    7.3975    0.0000 C   0  0
    9.0800    7.3975    0.0000 C   0  0
    8.3499    6.9804    0.0000 C   0  0
    7.6199    7.3975    0.0000 C   0  0
    6.8899    7.3975    0.0000 C   0  0
    6.1599    6.9804    0.0000 C   0  0
    5.4299    7.3975    0.0000 C   0  0
   22.0539   10.0802    0.0000 C   0  0
   21.3239    9.6620    0.0000 C   0  0
   20.5939   10.0802    0.0000 C   0  0
   19.8638    9.6620    0.0000 C   0  0
   19.1338   10.0802    0.0000 C   0  0
   18.4038    9.6620    0.0000 C   0  0
   17.6738   10.0802    0.0000 C   0  0
   16.9438    9.6620    0.0000 C   0  0
   16.2138   10.0802    0.0000 C   0  0
   15.4838    9.6620    0.0000 C   0  0
   14.7538   10.0802    0.0000 C   0  0
   14.0238   10.0802    0.0000 C   0  0
   13.2937    9.6620    0.0000 C   0  0
   12.5637   10.0802    0.0000 C   0  0
   11.8337   10.0802    0.0000 C   0  0
   11.1037    9.6620    0.0000 C   0  0
   10.3737   10.0802    0.0000 C   0  0
    9.6437    9.6620    0.0000 C   0  0
    8.9137   10.0802    0.0000 C   0  0
    8.1837    9.6620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012442

> <Synonyms>
LMGL03012442

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012442

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25121

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2678    7.3668    0.0000 C   0  0
   21.5525    6.9550    0.0000 C   0  0  1  0  0  0
   20.8376    7.3668    0.0000 C   0  0
   20.1223    6.9550    0.0000 O   0  0
   19.4074    7.3668    0.0000 C   0  0
   19.4074    8.1932    0.0000 O   0  0
   21.1393    6.2399    0.0000 O   0  0
   20.4242    5.8267    0.0000 C   0  0
   20.4242    5.0000    0.0000 O   0  0
   19.7093    6.2399    0.0000 C   0  0
   18.6923    6.9550    0.0000 C   0  0
   22.2678    8.1925    0.0000 O   0  0
   22.8516    8.7764    0.0000 C   0  0
   22.8516    9.6022    0.0000 C   0  0
   23.5668    8.3635    0.0000 O   0  0
   18.9887    5.8267    0.0000 C   0  0
   18.2681    6.2399    0.0000 C   0  0
   17.5474    5.8267    0.0000 C   0  0
   16.8267    6.2399    0.0000 C   0  0
   16.1061    5.8267    0.0000 C   0  0
   15.3854    6.2399    0.0000 C   0  0
   14.6648    5.8267    0.0000 C   0  0
   13.9441    6.2399    0.0000 C   0  0
   13.2235    5.8267    0.0000 C   0  0
   12.5028    6.2399    0.0000 C   0  0
   11.7822    5.8267    0.0000 C   0  0
   11.0615    5.8267    0.0000 C   0  0
   10.3409    6.2399    0.0000 C   0  0
    9.6202    5.8267    0.0000 C   0  0
    8.8995    6.2399    0.0000 C   0  0
    8.1789    5.8267    0.0000 C   0  0
    7.4582    6.2399    0.0000 C   0  0
    6.7376    5.8267    0.0000 C   0  0
    6.0169    6.2399    0.0000 C   0  0
    5.2963    5.8267    0.0000 C   0  0
   17.9718    7.3668    0.0000 C   0  0
   17.2511    6.9550    0.0000 C   0  0
   16.5305    7.3668    0.0000 C   0  0
   15.8098    6.9550    0.0000 C   0  0
   15.0892    7.3668    0.0000 C   0  0
   14.3685    6.9550    0.0000 C   0  0
   13.6479    7.3668    0.0000 C   0  0
   12.9272    6.9550    0.0000 C   0  0
   12.2066    7.3668    0.0000 C   0  0
   11.4859    6.9550    0.0000 C   0  0
   10.7652    7.3668    0.0000 C   0  0
   10.0446    6.9550    0.0000 C   0  0
    9.3239    7.3668    0.0000 C   0  0
    8.6033    6.9550    0.0000 C   0  0
    7.8826    7.3668    0.0000 C   0  0
    7.1620    6.9550    0.0000 C   0  0
    6.4413    7.3668    0.0000 C   0  0
    5.7207    6.9550    0.0000 C   0  0
    5.0000    7.3668    0.0000 C   0  0
   22.1316   10.0151    0.0000 C   0  0
   21.4109    9.6023    0.0000 C   0  0
   20.6903   10.0151    0.0000 C   0  0
   19.9696    9.6023    0.0000 C   0  0
   19.2490   10.0151    0.0000 C   0  0
   18.5283    9.6023    0.0000 C   0  0
   17.8076   10.0151    0.0000 C   0  0
   17.0870    9.6023    0.0000 C   0  0
   16.3663   10.0151    0.0000 C   0  0
   15.6457    9.6023    0.0000 C   0  0
   14.9250   10.0151    0.0000 C   0  0
   14.2044   10.0151    0.0000 C   0  0
   13.4837    9.6023    0.0000 C   0  0
   12.7631   10.0151    0.0000 C   0  0
   12.0424   10.0151    0.0000 C   0  0
   11.3217    9.6023    0.0000 C   0  0
   10.6011   10.0151    0.0000 C   0  0
    9.8804    9.6023    0.0000 C   0  0
    9.1598   10.0151    0.0000 C   0  0
    8.4391    9.6023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012443

> <Synonyms>
LMGL03012443

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012443

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25122

> <Molecular_Formula>
C68H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.95544

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.9551    7.3624    0.0000 C   0  0
   22.2411    6.9513    0.0000 C   0  0  1  0  0  0
   21.5275    7.3624    0.0000 C   0  0
   20.8136    6.9513    0.0000 O   0  0
   20.1000    7.3624    0.0000 C   0  0
   20.1000    8.1873    0.0000 O   0  0
   21.8286    6.2376    0.0000 O   0  0
   21.1149    5.8251    0.0000 C   0  0
   21.1149    5.0000    0.0000 O   0  0
   20.4013    6.2376    0.0000 C   0  0
   19.3862    6.9513    0.0000 C   0  0
   22.9551    8.1866    0.0000 O   0  0
   23.5378    8.7694    0.0000 C   0  0
   23.5378    9.5936    0.0000 C   0  0
   24.2516    8.3572    0.0000 O   0  0
   19.6821    5.8251    0.0000 C   0  0
   18.9627    6.2376    0.0000 C   0  0
   18.2434    5.8251    0.0000 C   0  0
   17.5241    6.2376    0.0000 C   0  0
   16.8048    5.8251    0.0000 C   0  0
   16.0855    6.2376    0.0000 C   0  0
   15.3662    5.8251    0.0000 C   0  0
   14.6468    6.2376    0.0000 C   0  0
   13.9275    5.8251    0.0000 C   0  0
   13.2082    6.2376    0.0000 C   0  0
   12.4889    5.8251    0.0000 C   0  0
   11.7696    6.2376    0.0000 C   0  0
   11.0503    5.8251    0.0000 C   0  0
   10.3309    6.2376    0.0000 C   0  0
    9.6116    5.8251    0.0000 C   0  0
    8.8923    6.2376    0.0000 C   0  0
    8.1730    5.8251    0.0000 C   0  0
    7.4537    6.2376    0.0000 C   0  0
    6.7344    5.8251    0.0000 C   0  0
    6.0150    6.2376    0.0000 C   0  0
   18.6670    7.3624    0.0000 C   0  0
   17.9477    6.9513    0.0000 C   0  0
   17.2284    7.3624    0.0000 C   0  0
   16.5091    6.9513    0.0000 C   0  0
   15.7898    7.3624    0.0000 C   0  0
   15.0704    6.9513    0.0000 C   0  0
   14.3511    7.3624    0.0000 C   0  0
   13.6318    6.9513    0.0000 C   0  0
   12.9125    7.3624    0.0000 C   0  0
   12.1932    6.9513    0.0000 C   0  0
   11.4739    7.3624    0.0000 C   0  0
   10.7545    6.9513    0.0000 C   0  0
   10.0352    7.3624    0.0000 C   0  0
    9.3159    6.9513    0.0000 C   0  0
    8.5966    7.3624    0.0000 C   0  0
    7.8773    6.9513    0.0000 C   0  0
    7.1580    7.3624    0.0000 C   0  0
    6.4386    6.9513    0.0000 C   0  0
    5.7193    7.3624    0.0000 C   0  0
    5.0000    6.9513    0.0000 C   0  0
   22.8191   10.0057    0.0000 C   0  0
   22.0998    9.5937    0.0000 C   0  0
   21.3804   10.0057    0.0000 C   0  0
   20.6611    9.5937    0.0000 C   0  0
   19.9418   10.0057    0.0000 C   0  0
   19.2225    9.5937    0.0000 C   0  0
   18.5032   10.0057    0.0000 C   0  0
   17.7839    9.5937    0.0000 C   0  0
   17.0645   10.0057    0.0000 C   0  0
   16.3452    9.5937    0.0000 C   0  0
   15.6259   10.0057    0.0000 C   0  0
   14.9066   10.0057    0.0000 C   0  0
   14.1873    9.5937    0.0000 C   0  0
   13.4680   10.0057    0.0000 C   0  0
   12.7486   10.0057    0.0000 C   0  0
   12.0293    9.5937    0.0000 C   0  0
   11.3100   10.0057    0.0000 C   0  0
   10.5907    9.5937    0.0000 C   0  0
    9.8714   10.0057    0.0000 C   0  0
    9.1521    9.5937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012444

> <Synonyms>
LMGL03012444

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012444

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25123

> <Molecular_Formula>
C69H130O6

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1054.98674

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1924    7.3976    0.0000 C   0  0
   21.4678    6.9804    0.0000 C   0  0  1  0  0  0
   20.7436    7.3976    0.0000 C   0  0
   20.0190    6.9804    0.0000 O   0  0
   19.2948    7.3976    0.0000 C   0  0
   19.2948    8.2348    0.0000 O   0  0
   21.0492    6.2561    0.0000 O   0  0
   20.3248    5.8374    0.0000 C   0  0
   20.3248    5.0000    0.0000 O   0  0
   19.6006    6.2561    0.0000 C   0  0
   18.5704    6.9804    0.0000 C   0  0
   22.1924    8.2340    0.0000 O   0  0
   22.7838    8.8256    0.0000 C   0  0
   22.7838    9.6621    0.0000 C   0  0
   23.5083    8.4072    0.0000 O   0  0
   18.8706    5.8374    0.0000 C   0  0
   18.1406    6.2561    0.0000 C   0  0
   17.4106    5.8374    0.0000 C   0  0
   16.6805    6.2561    0.0000 C   0  0
   15.9505    5.8374    0.0000 C   0  0
   15.2205    5.8374    0.0000 C   0  0
   14.4904    6.2561    0.0000 C   0  0
   13.7604    5.8374    0.0000 C   0  0
   13.0304    5.8374    0.0000 C   0  0
   12.3003    6.2561    0.0000 C   0  0
   11.5703    5.8374    0.0000 C   0  0
   10.8403    5.8374    0.0000 C   0  0
   10.1102    6.2561    0.0000 C   0  0
    9.3802    5.8374    0.0000 C   0  0
    8.6502    5.8374    0.0000 C   0  0
    7.9201    6.2561    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   17.8405    7.3976    0.0000 C   0  0
   17.1104    6.9804    0.0000 C   0  0
   16.3804    7.3976    0.0000 C   0  0
   15.6504    6.9804    0.0000 C   0  0
   14.9203    7.3976    0.0000 C   0  0
   14.1903    6.9804    0.0000 C   0  0
   13.4603    7.3976    0.0000 C   0  0
   12.7302    6.9804    0.0000 C   0  0
   12.0002    7.3976    0.0000 C   0  0
   11.2702    7.3976    0.0000 C   0  0
   10.5401    6.9804    0.0000 C   0  0
    9.8101    7.3976    0.0000 C   0  0
    9.0801    7.3976    0.0000 C   0  0
    8.3500    6.9804    0.0000 C   0  0
    7.6200    7.3976    0.0000 C   0  0
    6.8900    6.9804    0.0000 C   0  0
    6.1599    7.3976    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0544   10.0803    0.0000 C   0  0
   21.3244    9.6622    0.0000 C   0  0
   20.5943   10.0803    0.0000 C   0  0
   19.8643    9.6622    0.0000 C   0  0
   19.1343   10.0803    0.0000 C   0  0
   18.4042   10.0803    0.0000 C   0  0
   17.6742    9.6622    0.0000 C   0  0
   16.9442   10.0803    0.0000 C   0  0
   16.2141   10.0803    0.0000 C   0  0
   15.4841    9.6622    0.0000 C   0  0
   14.7541   10.0803    0.0000 C   0  0
   14.0240   10.0803    0.0000 C   0  0
   13.2940    9.6622    0.0000 C   0  0
   12.5640   10.0803    0.0000 C   0  0
   11.8339   10.0803    0.0000 C   0  0
   11.1039    9.6622    0.0000 C   0  0
   10.3739   10.0803    0.0000 C   0  0
    9.6438    9.6622    0.0000 C   0  0
    8.9138   10.0803    0.0000 C   0  0
    8.1838    9.6622    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012445

> <Synonyms>
LMGL03012445

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012445

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25124

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1604    7.3931    0.0000 C   0  0
   21.4372    6.9767    0.0000 C   0  0  1  0  0  0
   20.7143    7.3931    0.0000 C   0  0
   19.9911    6.9767    0.0000 O   0  0
   19.2682    7.3931    0.0000 C   0  0
   19.2682    8.2287    0.0000 O   0  0
   21.0193    6.2537    0.0000 O   0  0
   20.2963    5.8359    0.0000 C   0  0
   20.2963    5.0000    0.0000 O   0  0
   19.5734    6.2537    0.0000 C   0  0
   18.5452    6.9767    0.0000 C   0  0
   22.1604    8.2280    0.0000 O   0  0
   22.7507    8.8185    0.0000 C   0  0
   22.7507    9.6534    0.0000 C   0  0
   23.4738    8.4009    0.0000 O   0  0
   18.8448    5.8359    0.0000 C   0  0
   18.1161    6.2537    0.0000 C   0  0
   17.3875    5.8359    0.0000 C   0  0
   16.6588    6.2537    0.0000 C   0  0
   15.9301    5.8359    0.0000 C   0  0
   15.2014    6.2537    0.0000 C   0  0
   14.4728    5.8359    0.0000 C   0  0
   13.7441    6.2537    0.0000 C   0  0
   13.0154    5.8359    0.0000 C   0  0
   12.2867    6.2537    0.0000 C   0  0
   11.5581    5.8359    0.0000 C   0  0
   10.8294    5.8359    0.0000 C   0  0
   10.1007    6.2537    0.0000 C   0  0
    9.3720    5.8359    0.0000 C   0  0
    8.6434    5.8359    0.0000 C   0  0
    7.9147    6.2537    0.0000 C   0  0
    7.1860    5.8359    0.0000 C   0  0
    6.4573    6.2537    0.0000 C   0  0
    5.7287    5.8359    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8166    7.3931    0.0000 C   0  0
   17.0879    6.9767    0.0000 C   0  0
   16.3592    7.3931    0.0000 C   0  0
   15.6306    6.9767    0.0000 C   0  0
   14.9019    7.3931    0.0000 C   0  0
   14.1732    6.9767    0.0000 C   0  0
   13.4445    6.9767    0.0000 C   0  0
   12.7159    7.3931    0.0000 C   0  0
   11.9872    6.9767    0.0000 C   0  0
   11.2585    6.9767    0.0000 C   0  0
   10.5298    7.3931    0.0000 C   0  0
    9.8012    6.9767    0.0000 C   0  0
    9.0725    6.9767    0.0000 C   0  0
    8.3438    7.3931    0.0000 C   0  0
    7.6151    6.9767    0.0000 C   0  0
    6.8865    7.3931    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0226   10.0709    0.0000 C   0  0
   21.2940    9.6535    0.0000 C   0  0
   20.5653   10.0709    0.0000 C   0  0
   19.8366    9.6535    0.0000 C   0  0
   19.1080   10.0709    0.0000 C   0  0
   18.3793   10.0709    0.0000 C   0  0
   17.6506    9.6535    0.0000 C   0  0
   16.9219   10.0709    0.0000 C   0  0
   16.1933   10.0709    0.0000 C   0  0
   15.4646    9.6535    0.0000 C   0  0
   14.7359   10.0709    0.0000 C   0  0
   14.0072   10.0709    0.0000 C   0  0
   13.2786    9.6535    0.0000 C   0  0
   12.5499   10.0709    0.0000 C   0  0
   11.8212   10.0709    0.0000 C   0  0
   11.0925    9.6535    0.0000 C   0  0
   10.3639   10.0709    0.0000 C   0  0
    9.6352    9.6535    0.0000 C   0  0
    8.9065   10.0709    0.0000 C   0  0
    8.1778    9.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012446

> <Synonyms>
LMGL03012446

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012446

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25125

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2238    7.4019    0.0000 C   0  0
   21.4980    6.9840    0.0000 C   0  0  1  0  0  0
   20.7724    7.4019    0.0000 C   0  0
   20.0465    6.9840    0.0000 O   0  0
   19.3209    7.4019    0.0000 C   0  0
   19.3209    8.2407    0.0000 O   0  0
   21.0785    6.2584    0.0000 O   0  0
   20.3529    5.8389    0.0000 C   0  0
   20.3529    5.0000    0.0000 O   0  0
   19.6273    6.2584    0.0000 C   0  0
   18.5952    6.9840    0.0000 C   0  0
   22.2238    8.2400    0.0000 O   0  0
   22.8164    8.8326    0.0000 C   0  0
   22.8164    9.6706    0.0000 C   0  0
   23.5421    8.4135    0.0000 O   0  0
   18.8960    5.8389    0.0000 C   0  0
   18.1646    6.2584    0.0000 C   0  0
   17.4333    5.8389    0.0000 C   0  0
   16.7019    6.2584    0.0000 C   0  0
   15.9705    5.8389    0.0000 C   0  0
   15.2392    6.2584    0.0000 C   0  0
   14.5078    5.8389    0.0000 C   0  0
   13.7764    6.2584    0.0000 C   0  0
   13.0451    6.2584    0.0000 C   0  0
   12.3137    5.8389    0.0000 C   0  0
   11.5823    6.2584    0.0000 C   0  0
   10.8510    6.2584    0.0000 C   0  0
   10.1196    5.8389    0.0000 C   0  0
    9.3882    6.2584    0.0000 C   0  0
    8.6568    6.2584    0.0000 C   0  0
    7.9255    5.8389    0.0000 C   0  0
    7.1941    6.2584    0.0000 C   0  0
    6.4627    5.8389    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   17.8640    7.4019    0.0000 C   0  0
   17.1326    6.9840    0.0000 C   0  0
   16.4012    7.4019    0.0000 C   0  0
   15.6699    7.4019    0.0000 C   0  0
   14.9385    6.9840    0.0000 C   0  0
   14.2071    7.4019    0.0000 C   0  0
   13.4758    7.4019    0.0000 C   0  0
   12.7444    6.9840    0.0000 C   0  0
   12.0130    7.4019    0.0000 C   0  0
   11.2816    7.4019    0.0000 C   0  0
   10.5503    6.9840    0.0000 C   0  0
    9.8189    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3562    6.9840    0.0000 C   0  0
    7.6248    7.4019    0.0000 C   0  0
    6.8934    6.9840    0.0000 C   0  0
    6.1621    7.4019    0.0000 C   0  0
    5.4307    6.9840    0.0000 C   0  0
   22.0856   10.0896    0.0000 C   0  0
   21.3542    9.6707    0.0000 C   0  0
   20.6229   10.0896    0.0000 C   0  0
   19.8915    9.6707    0.0000 C   0  0
   19.1601   10.0896    0.0000 C   0  0
   18.4287   10.0896    0.0000 C   0  0
   17.6974    9.6707    0.0000 C   0  0
   16.9660   10.0896    0.0000 C   0  0
   16.2346   10.0896    0.0000 C   0  0
   15.5033    9.6707    0.0000 C   0  0
   14.7719   10.0896    0.0000 C   0  0
   14.0405   10.0896    0.0000 C   0  0
   13.3092    9.6707    0.0000 C   0  0
   12.5778   10.0896    0.0000 C   0  0
   11.8464   10.0896    0.0000 C   0  0
   11.1151    9.6707    0.0000 C   0  0
   10.3837   10.0896    0.0000 C   0  0
    9.6523    9.6707    0.0000 C   0  0
    8.9210   10.0896    0.0000 C   0  0
    8.1896    9.6707    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012447

> <Synonyms>
LMGL03012447

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012447

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25126

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1917    7.3975    0.0000 C   0  0
   21.4672    6.9803    0.0000 C   0  0  1  0  0  0
   20.7430    7.3975    0.0000 C   0  0
   20.0184    6.9803    0.0000 O   0  0
   19.2942    7.3975    0.0000 C   0  0
   19.2942    8.2346    0.0000 O   0  0
   21.0486    6.2560    0.0000 O   0  0
   20.3242    5.8374    0.0000 C   0  0
   20.3242    5.0000    0.0000 O   0  0
   19.6000    6.2560    0.0000 C   0  0
   18.5699    6.9803    0.0000 C   0  0
   22.1917    8.2339    0.0000 O   0  0
   22.7831    8.8254    0.0000 C   0  0
   22.7831    9.6619    0.0000 C   0  0
   23.5076    8.4071    0.0000 O   0  0
   18.8701    5.8374    0.0000 C   0  0
   18.1401    6.2560    0.0000 C   0  0
   17.4101    5.8374    0.0000 C   0  0
   16.6801    6.2560    0.0000 C   0  0
   15.9501    5.8374    0.0000 C   0  0
   15.2201    6.2560    0.0000 C   0  0
   14.4901    5.8374    0.0000 C   0  0
   13.7601    6.2560    0.0000 C   0  0
   13.0301    5.8374    0.0000 C   0  0
   12.3001    6.2560    0.0000 C   0  0
   11.5701    5.8374    0.0000 C   0  0
   10.8400    5.8374    0.0000 C   0  0
   10.1100    6.2560    0.0000 C   0  0
    9.3800    5.8374    0.0000 C   0  0
    8.6500    6.2560    0.0000 C   0  0
    7.9200    5.8374    0.0000 C   0  0
    7.1900    6.2560    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2560    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8400    7.3975    0.0000 C   0  0
   17.1100    6.9803    0.0000 C   0  0
   16.3800    7.3975    0.0000 C   0  0
   15.6500    7.3975    0.0000 C   0  0
   14.9200    6.9803    0.0000 C   0  0
   14.1900    7.3975    0.0000 C   0  0
   13.4600    7.3975    0.0000 C   0  0
   12.7299    6.9803    0.0000 C   0  0
   11.9999    7.3975    0.0000 C   0  0
   11.2699    7.3975    0.0000 C   0  0
   10.5399    6.9803    0.0000 C   0  0
    9.8099    7.3975    0.0000 C   0  0
    9.0799    7.3975    0.0000 C   0  0
    8.3499    6.9803    0.0000 C   0  0
    7.6199    7.3975    0.0000 C   0  0
    6.8899    7.3975    0.0000 C   0  0
    6.1599    6.9803    0.0000 C   0  0
    5.4299    7.3975    0.0000 C   0  0
   22.0537   10.0801    0.0000 C   0  0
   21.3237    9.6620    0.0000 C   0  0
   20.5937   10.0801    0.0000 C   0  0
   19.8637    9.6620    0.0000 C   0  0
   19.1337   10.0801    0.0000 C   0  0
   18.4037   10.0801    0.0000 C   0  0
   17.6737    9.6620    0.0000 C   0  0
   16.9437   10.0801    0.0000 C   0  0
   16.2137   10.0801    0.0000 C   0  0
   15.4837    9.6620    0.0000 C   0  0
   14.7537   10.0801    0.0000 C   0  0
   14.0237   10.0801    0.0000 C   0  0
   13.2937    9.6620    0.0000 C   0  0
   12.5637   10.0801    0.0000 C   0  0
   11.8337   10.0801    0.0000 C   0  0
   11.1037    9.6620    0.0000 C   0  0
   10.3737   10.0801    0.0000 C   0  0
    9.6436    9.6620    0.0000 C   0  0
    8.9136   10.0801    0.0000 C   0  0
    8.1836    9.6620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012448

> <Synonyms>
LMGL03012448

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012448

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25127

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2989    7.3710    0.0000 C   0  0
   21.5823    6.9585    0.0000 C   0  0  1  0  0  0
   20.8661    7.3710    0.0000 C   0  0
   20.1495    6.9585    0.0000 O   0  0
   19.4333    7.3710    0.0000 C   0  0
   19.4333    8.1989    0.0000 O   0  0
   21.1683    6.2422    0.0000 O   0  0
   20.4520    5.8281    0.0000 C   0  0
   20.4520    5.0000    0.0000 O   0  0
   19.7357    6.2422    0.0000 C   0  0
   18.7170    6.9585    0.0000 C   0  0
   22.2989    8.1982    0.0000 O   0  0
   22.8837    8.7832    0.0000 C   0  0
   22.8837    9.6105    0.0000 C   0  0
   23.6002    8.3695    0.0000 O   0  0
   19.0139    5.8281    0.0000 C   0  0
   18.2919    6.2422    0.0000 C   0  0
   17.5700    5.8281    0.0000 C   0  0
   16.8480    6.2422    0.0000 C   0  0
   16.1261    5.8281    0.0000 C   0  0
   15.4041    6.2422    0.0000 C   0  0
   14.6822    5.8281    0.0000 C   0  0
   13.9602    6.2422    0.0000 C   0  0
   13.2383    5.8281    0.0000 C   0  0
   12.5163    6.2422    0.0000 C   0  0
   11.7944    5.8281    0.0000 C   0  0
   11.0724    6.2422    0.0000 C   0  0
   10.3505    5.8281    0.0000 C   0  0
    9.6285    6.2422    0.0000 C   0  0
    8.9066    5.8281    0.0000 C   0  0
    8.1846    6.2422    0.0000 C   0  0
    7.4627    5.8281    0.0000 C   0  0
    6.7407    6.2422    0.0000 C   0  0
    6.0188    5.8281    0.0000 C   0  0
    5.2968    6.2422    0.0000 C   0  0
   17.9951    7.3710    0.0000 C   0  0
   17.2732    6.9585    0.0000 C   0  0
   16.5512    7.3710    0.0000 C   0  0
   15.8293    6.9585    0.0000 C   0  0
   15.1073    7.3710    0.0000 C   0  0
   14.3854    6.9585    0.0000 C   0  0
   13.6634    7.3710    0.0000 C   0  0
   12.9415    6.9585    0.0000 C   0  0
   12.2195    7.3710    0.0000 C   0  0
   11.4976    6.9585    0.0000 C   0  0
   10.7756    7.3710    0.0000 C   0  0
   10.0537    6.9585    0.0000 C   0  0
    9.3317    7.3710    0.0000 C   0  0
    8.6098    6.9585    0.0000 C   0  0
    7.8878    7.3710    0.0000 C   0  0
    7.1659    6.9585    0.0000 C   0  0
    6.4439    7.3710    0.0000 C   0  0
    5.7220    6.9585    0.0000 C   0  0
    5.0000    7.3710    0.0000 C   0  0
   22.1624   10.0241    0.0000 C   0  0
   21.4404    9.6106    0.0000 C   0  0
   20.7185   10.0241    0.0000 C   0  0
   19.9965    9.6106    0.0000 C   0  0
   19.2746   10.0241    0.0000 C   0  0
   18.5526   10.0241    0.0000 C   0  0
   17.8307    9.6106    0.0000 C   0  0
   17.1087   10.0241    0.0000 C   0  0
   16.3868   10.0241    0.0000 C   0  0
   15.6648    9.6106    0.0000 C   0  0
   14.9429   10.0241    0.0000 C   0  0
   14.2209   10.0241    0.0000 C   0  0
   13.4990    9.6106    0.0000 C   0  0
   12.7770   10.0241    0.0000 C   0  0
   12.0551   10.0241    0.0000 C   0  0
   11.3331    9.6106    0.0000 C   0  0
   10.6112   10.0241    0.0000 C   0  0
    9.8892    9.6106    0.0000 C   0  0
    9.1673   10.0241    0.0000 C   0  0
    8.4453    9.6106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
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 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012449

> <Synonyms>
LMGL03012449

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012449

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25128

> <Molecular_Formula>
C68H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1927    7.3976    0.0000 C   0  0
   21.4682    6.9805    0.0000 C   0  0  1  0  0  0
   20.7439    7.3976    0.0000 C   0  0
   20.0193    6.9805    0.0000 O   0  0
   19.2951    7.3976    0.0000 C   0  0
   19.2951    8.2348    0.0000 O   0  0
   21.0495    6.2561    0.0000 O   0  0
   20.3251    5.8374    0.0000 C   0  0
   20.3251    5.0000    0.0000 O   0  0
   19.6009    6.2561    0.0000 C   0  0
   18.5707    6.9805    0.0000 C   0  0
   22.1927    8.2341    0.0000 O   0  0
   22.7842    8.8257    0.0000 C   0  0
   22.7842    9.6622    0.0000 C   0  0
   23.5087    8.4073    0.0000 O   0  0
   18.8709    5.8374    0.0000 C   0  0
   18.1409    6.2561    0.0000 C   0  0
   17.4108    5.8374    0.0000 C   0  0
   16.6808    6.2561    0.0000 C   0  0
   15.9507    5.8374    0.0000 C   0  0
   15.2207    5.8374    0.0000 C   0  0
   14.4906    6.2561    0.0000 C   0  0
   13.7606    5.8374    0.0000 C   0  0
   13.0305    5.8374    0.0000 C   0  0
   12.3005    6.2561    0.0000 C   0  0
   11.5704    5.8374    0.0000 C   0  0
   10.8404    5.8374    0.0000 C   0  0
   10.1103    6.2561    0.0000 C   0  0
    9.3803    5.8374    0.0000 C   0  0
    8.6502    5.8374    0.0000 C   0  0
    7.9202    6.2561    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4601    5.8374    0.0000 C   0  0
    5.7300    6.2561    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8407    7.3976    0.0000 C   0  0
   17.1107    6.9805    0.0000 C   0  0
   16.3806    7.3976    0.0000 C   0  0
   15.6506    6.9805    0.0000 C   0  0
   14.9205    7.3976    0.0000 C   0  0
   14.1905    6.9805    0.0000 C   0  0
   13.4605    7.3976    0.0000 C   0  0
   12.7304    6.9805    0.0000 C   0  0
   12.0004    7.3976    0.0000 C   0  0
   11.2703    6.9805    0.0000 C   0  0
   10.5403    7.3976    0.0000 C   0  0
    9.8102    6.9805    0.0000 C   0  0
    9.0802    7.3976    0.0000 C   0  0
    8.3501    6.9805    0.0000 C   0  0
    7.6201    7.3976    0.0000 C   0  0
    6.8900    6.9805    0.0000 C   0  0
    6.1600    7.3976    0.0000 C   0  0
    5.4299    6.9805    0.0000 C   0  0
   22.0547   10.0804    0.0000 C   0  0
   21.3247    9.6623    0.0000 C   0  0
   20.5946   10.0804    0.0000 C   0  0
   19.8646    9.6623    0.0000 C   0  0
   19.1345   10.0804    0.0000 C   0  0
   18.4045   10.0804    0.0000 C   0  0
   17.6745    9.6623    0.0000 C   0  0
   16.9444   10.0804    0.0000 C   0  0
   16.2144   10.0804    0.0000 C   0  0
   15.4843    9.6623    0.0000 C   0  0
   14.7543   10.0804    0.0000 C   0  0
   14.0242   10.0804    0.0000 C   0  0
   13.2942    9.6623    0.0000 C   0  0
   12.5641   10.0804    0.0000 C   0  0
   11.8341   10.0804    0.0000 C   0  0
   11.1040    9.6623    0.0000 C   0  0
   10.3740   10.0804    0.0000 C   0  0
    9.6439   10.0804    0.0000 C   0  0
    8.9139    9.6623    0.0000 C   0  0
    8.1838   10.0804    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012450

> <Synonyms>
LMGL03012450

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012450

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25129

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1925    7.3976    0.0000 C   0  0
   21.4680    6.9804    0.0000 C   0  0  1  0  0  0
   20.7437    7.3976    0.0000 C   0  0
   20.0191    6.9804    0.0000 O   0  0
   19.2949    7.3976    0.0000 C   0  0
   19.2949    8.2348    0.0000 O   0  0
   21.0493    6.2561    0.0000 O   0  0
   20.3249    5.8374    0.0000 C   0  0
   20.3249    5.0000    0.0000 O   0  0
   19.6007    6.2561    0.0000 C   0  0
   18.5705    6.9804    0.0000 C   0  0
   22.1925    8.2341    0.0000 O   0  0
   22.7840    8.8256    0.0000 C   0  0
   22.7840    9.6621    0.0000 C   0  0
   23.5084    8.4073    0.0000 O   0  0
   18.8707    5.8374    0.0000 C   0  0
   18.1407    6.2561    0.0000 C   0  0
   17.4107    5.8374    0.0000 C   0  0
   16.6806    6.2561    0.0000 C   0  0
   15.9506    5.8374    0.0000 C   0  0
   15.2205    5.8374    0.0000 C   0  0
   14.4905    6.2561    0.0000 C   0  0
   13.7605    5.8374    0.0000 C   0  0
   13.0304    5.8374    0.0000 C   0  0
   12.3004    6.2561    0.0000 C   0  0
   11.5704    5.8374    0.0000 C   0  0
   10.8403    5.8374    0.0000 C   0  0
   10.1103    6.2561    0.0000 C   0  0
    9.3802    5.8374    0.0000 C   0  0
    8.6502    5.8374    0.0000 C   0  0
    7.9202    6.2561    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   17.8406    7.3976    0.0000 C   0  0
   17.1105    6.9804    0.0000 C   0  0
   16.3805    7.3976    0.0000 C   0  0
   15.6505    6.9804    0.0000 C   0  0
   14.9204    7.3976    0.0000 C   0  0
   14.1904    6.9804    0.0000 C   0  0
   13.4603    7.3976    0.0000 C   0  0
   12.7303    6.9804    0.0000 C   0  0
   12.0003    7.3976    0.0000 C   0  0
   11.2702    7.3976    0.0000 C   0  0
   10.5402    6.9804    0.0000 C   0  0
    9.8101    7.3976    0.0000 C   0  0
    9.0801    6.9804    0.0000 C   0  0
    8.3501    7.3976    0.0000 C   0  0
    7.6200    6.9804    0.0000 C   0  0
    6.8900    7.3976    0.0000 C   0  0
    6.1600    6.9804    0.0000 C   0  0
    5.4299    7.3976    0.0000 C   0  0
   22.0545   10.0804    0.0000 C   0  0
   21.3245    9.6622    0.0000 C   0  0
   20.5944   10.0804    0.0000 C   0  0
   19.8644    9.6622    0.0000 C   0  0
   19.1344   10.0804    0.0000 C   0  0
   18.4043   10.0804    0.0000 C   0  0
   17.6743    9.6622    0.0000 C   0  0
   16.9443   10.0804    0.0000 C   0  0
   16.2142   10.0804    0.0000 C   0  0
   15.4842    9.6622    0.0000 C   0  0
   14.7541   10.0804    0.0000 C   0  0
   14.0241   10.0804    0.0000 C   0  0
   13.2941    9.6622    0.0000 C   0  0
   12.5640   10.0804    0.0000 C   0  0
   11.8340   10.0804    0.0000 C   0  0
   11.1039    9.6622    0.0000 C   0  0
   10.3739   10.0804    0.0000 C   0  0
    9.6439   10.0804    0.0000 C   0  0
    8.9138    9.6622    0.0000 C   0  0
    8.1838   10.0804    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012451

> <Synonyms>
LMGL03012451

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012451

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25130

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1605    7.3931    0.0000 C   0  0
   21.4373    6.9767    0.0000 C   0  0  1  0  0  0
   20.7144    7.3931    0.0000 C   0  0
   19.9912    6.9767    0.0000 O   0  0
   19.2683    7.3931    0.0000 C   0  0
   19.2683    8.2288    0.0000 O   0  0
   21.0194    6.2537    0.0000 O   0  0
   20.2964    5.8359    0.0000 C   0  0
   20.2964    5.0000    0.0000 O   0  0
   19.5735    6.2537    0.0000 C   0  0
   18.5453    6.9767    0.0000 C   0  0
   22.1605    8.2281    0.0000 O   0  0
   22.7509    8.8185    0.0000 C   0  0
   22.7509    9.6534    0.0000 C   0  0
   23.4740    8.4009    0.0000 O   0  0
   18.8449    5.8359    0.0000 C   0  0
   18.1163    6.2537    0.0000 C   0  0
   17.3876    5.8359    0.0000 C   0  0
   16.6589    6.2537    0.0000 C   0  0
   15.9302    5.8359    0.0000 C   0  0
   15.2015    6.2537    0.0000 C   0  0
   14.4728    5.8359    0.0000 C   0  0
   13.7442    6.2537    0.0000 C   0  0
   13.0155    5.8359    0.0000 C   0  0
   12.2868    6.2537    0.0000 C   0  0
   11.5581    5.8359    0.0000 C   0  0
   10.8294    5.8359    0.0000 C   0  0
   10.1008    6.2537    0.0000 C   0  0
    9.3721    5.8359    0.0000 C   0  0
    8.6434    5.8359    0.0000 C   0  0
    7.9147    6.2537    0.0000 C   0  0
    7.1860    5.8359    0.0000 C   0  0
    6.4574    6.2537    0.0000 C   0  0
    5.7287    5.8359    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8167    7.3931    0.0000 C   0  0
   17.0880    6.9767    0.0000 C   0  0
   16.3593    7.3931    0.0000 C   0  0
   15.6306    6.9767    0.0000 C   0  0
   14.9020    7.3931    0.0000 C   0  0
   14.1733    6.9767    0.0000 C   0  0
   13.4446    7.3931    0.0000 C   0  0
   12.7159    6.9767    0.0000 C   0  0
   11.9872    7.3931    0.0000 C   0  0
   11.2586    7.3931    0.0000 C   0  0
   10.5299    6.9767    0.0000 C   0  0
    9.8012    7.3931    0.0000 C   0  0
    9.0725    7.3931    0.0000 C   0  0
    8.3438    6.9767    0.0000 C   0  0
    7.6152    7.3931    0.0000 C   0  0
    6.8865    6.9767    0.0000 C   0  0
    6.1578    7.3931    0.0000 C   0  0
    5.4291    6.9767    0.0000 C   0  0
   22.0228   10.0709    0.0000 C   0  0
   21.2941    9.6535    0.0000 C   0  0
   20.5654   10.0709    0.0000 C   0  0
   19.8367    9.6535    0.0000 C   0  0
   19.1081   10.0709    0.0000 C   0  0
   18.3794   10.0709    0.0000 C   0  0
   17.6507    9.6535    0.0000 C   0  0
   16.9220   10.0709    0.0000 C   0  0
   16.1933   10.0709    0.0000 C   0  0
   15.4647    9.6535    0.0000 C   0  0
   14.7360   10.0709    0.0000 C   0  0
   14.0073   10.0709    0.0000 C   0  0
   13.2786    9.6535    0.0000 C   0  0
   12.5499   10.0709    0.0000 C   0  0
   11.8213   10.0709    0.0000 C   0  0
   11.0926    9.6535    0.0000 C   0  0
   10.3639   10.0709    0.0000 C   0  0
    9.6352   10.0709    0.0000 C   0  0
    8.9065    9.6535    0.0000 C   0  0
    8.1779   10.0709    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012452

> <Synonyms>
LMGL03012452

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012452

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25131

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2240    7.4020    0.0000 C   0  0
   21.4981    6.9841    0.0000 C   0  0  1  0  0  0
   20.7725    7.4020    0.0000 C   0  0
   20.0466    6.9841    0.0000 O   0  0
   19.3210    7.4020    0.0000 C   0  0
   19.3210    8.2407    0.0000 O   0  0
   21.0787    6.2584    0.0000 O   0  0
   20.3530    5.8389    0.0000 C   0  0
   20.3530    5.0000    0.0000 O   0  0
   19.6274    6.2584    0.0000 C   0  0
   18.5954    6.9841    0.0000 C   0  0
   22.2240    8.2400    0.0000 O   0  0
   22.8165    8.8326    0.0000 C   0  0
   22.8165    9.6706    0.0000 C   0  0
   23.5423    8.4135    0.0000 O   0  0
   18.8961    5.8389    0.0000 C   0  0
   18.1648    6.2584    0.0000 C   0  0
   17.4334    5.8389    0.0000 C   0  0
   16.7020    6.2584    0.0000 C   0  0
   15.9706    5.8389    0.0000 C   0  0
   15.2393    6.2584    0.0000 C   0  0
   14.5079    5.8389    0.0000 C   0  0
   13.7765    6.2584    0.0000 C   0  0
   13.0451    6.2584    0.0000 C   0  0
   12.3138    5.8389    0.0000 C   0  0
   11.5824    6.2584    0.0000 C   0  0
   10.8510    6.2584    0.0000 C   0  0
   10.1196    5.8389    0.0000 C   0  0
    9.3883    6.2584    0.0000 C   0  0
    8.6569    6.2584    0.0000 C   0  0
    7.9255    5.8389    0.0000 C   0  0
    7.1941    6.2584    0.0000 C   0  0
    6.4628    5.8389    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   17.8641    7.4020    0.0000 C   0  0
   17.1327    6.9841    0.0000 C   0  0
   16.4013    7.4020    0.0000 C   0  0
   15.6700    6.9841    0.0000 C   0  0
   14.9386    7.4020    0.0000 C   0  0
   14.2072    6.9841    0.0000 C   0  0
   13.4758    6.9841    0.0000 C   0  0
   12.7445    7.4020    0.0000 C   0  0
   12.0131    6.9841    0.0000 C   0  0
   11.2817    6.9841    0.0000 C   0  0
   10.5503    7.4020    0.0000 C   0  0
    9.8190    6.9841    0.0000 C   0  0
    9.0876    6.9841    0.0000 C   0  0
    8.3562    7.4020    0.0000 C   0  0
    7.6248    6.9841    0.0000 C   0  0
    6.8934    7.4020    0.0000 C   0  0
    6.1621    6.9841    0.0000 C   0  0
    5.4307    7.4020    0.0000 C   0  0
   22.0857   10.0897    0.0000 C   0  0
   21.3544    9.6707    0.0000 C   0  0
   20.6230   10.0897    0.0000 C   0  0
   19.8916    9.6707    0.0000 C   0  0
   19.1602   10.0897    0.0000 C   0  0
   18.4289   10.0897    0.0000 C   0  0
   17.6975    9.6707    0.0000 C   0  0
   16.9661   10.0897    0.0000 C   0  0
   16.2347   10.0897    0.0000 C   0  0
   15.5034    9.6707    0.0000 C   0  0
   14.7720   10.0897    0.0000 C   0  0
   14.0406   10.0897    0.0000 C   0  0
   13.3092    9.6707    0.0000 C   0  0
   12.5779   10.0897    0.0000 C   0  0
   11.8465   10.0897    0.0000 C   0  0
   11.1151    9.6707    0.0000 C   0  0
   10.3837   10.0897    0.0000 C   0  0
    9.6524   10.0897    0.0000 C   0  0
    8.9210    9.6707    0.0000 C   0  0
    8.1896   10.0897    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012453

> <Synonyms>
LMGL03012453

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012453

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25132

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1919    7.3975    0.0000 C   0  0
   21.4673    6.9804    0.0000 C   0  0  1  0  0  0
   20.7431    7.3975    0.0000 C   0  0
   20.0186    6.9804    0.0000 O   0  0
   19.2943    7.3975    0.0000 C   0  0
   19.2943    8.2347    0.0000 O   0  0
   21.0487    6.2560    0.0000 O   0  0
   20.3244    5.8374    0.0000 C   0  0
   20.3244    5.0000    0.0000 O   0  0
   19.6001    6.2560    0.0000 C   0  0
   18.5700    6.9804    0.0000 C   0  0
   22.1919    8.2340    0.0000 O   0  0
   22.7833    8.8255    0.0000 C   0  0
   22.7833    9.6619    0.0000 C   0  0
   23.5077    8.4071    0.0000 O   0  0
   18.8702    5.8374    0.0000 C   0  0
   18.1402    6.2560    0.0000 C   0  0
   17.4102    5.8374    0.0000 C   0  0
   16.6802    6.2560    0.0000 C   0  0
   15.9502    5.8374    0.0000 C   0  0
   15.2202    6.2560    0.0000 C   0  0
   14.4902    5.8374    0.0000 C   0  0
   13.7601    6.2560    0.0000 C   0  0
   13.0301    5.8374    0.0000 C   0  0
   12.3001    6.2560    0.0000 C   0  0
   11.5701    5.8374    0.0000 C   0  0
   10.8401    5.8374    0.0000 C   0  0
   10.1101    6.2560    0.0000 C   0  0
    9.3801    5.8374    0.0000 C   0  0
    8.6501    6.2560    0.0000 C   0  0
    7.9200    5.8374    0.0000 C   0  0
    7.1900    6.2560    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2560    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8401    7.3975    0.0000 C   0  0
   17.1101    6.9804    0.0000 C   0  0
   16.3801    7.3975    0.0000 C   0  0
   15.6501    7.3975    0.0000 C   0  0
   14.9200    6.9804    0.0000 C   0  0
   14.1900    7.3975    0.0000 C   0  0
   13.4600    7.3975    0.0000 C   0  0
   12.7300    6.9804    0.0000 C   0  0
   12.0000    7.3975    0.0000 C   0  0
   11.2700    7.3975    0.0000 C   0  0
   10.5400    6.9804    0.0000 C   0  0
    9.8100    7.3975    0.0000 C   0  0
    9.0800    7.3975    0.0000 C   0  0
    8.3499    6.9804    0.0000 C   0  0
    7.6199    7.3975    0.0000 C   0  0
    6.8899    6.9804    0.0000 C   0  0
    6.1599    7.3975    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0539   10.0802    0.0000 C   0  0
   21.3239    9.6620    0.0000 C   0  0
   20.5939   10.0802    0.0000 C   0  0
   19.8638    9.6620    0.0000 C   0  0
   19.1338   10.0802    0.0000 C   0  0
   18.4038   10.0802    0.0000 C   0  0
   17.6738    9.6620    0.0000 C   0  0
   16.9438   10.0802    0.0000 C   0  0
   16.2138   10.0802    0.0000 C   0  0
   15.4838    9.6620    0.0000 C   0  0
   14.7538   10.0802    0.0000 C   0  0
   14.0238   10.0802    0.0000 C   0  0
   13.2937    9.6620    0.0000 C   0  0
   12.5637   10.0802    0.0000 C   0  0
   11.8337   10.0802    0.0000 C   0  0
   11.1037    9.6620    0.0000 C   0  0
   10.3737   10.0802    0.0000 C   0  0
    9.6437   10.0802    0.0000 C   0  0
    8.9137    9.6620    0.0000 C   0  0
    8.1837   10.0802    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012454

> <Synonyms>
LMGL03012454

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012454

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25133

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1917    7.3975    0.0000 C   0  0
   21.4671    6.9803    0.0000 C   0  0  1  0  0  0
   20.7429    7.3975    0.0000 C   0  0
   20.0184    6.9803    0.0000 O   0  0
   19.2942    7.3975    0.0000 C   0  0
   19.2942    8.2346    0.0000 O   0  0
   21.0485    6.2560    0.0000 O   0  0
   20.3242    5.8374    0.0000 C   0  0
   20.3242    5.0000    0.0000 O   0  0
   19.6000    6.2560    0.0000 C   0  0
   18.5698    6.9803    0.0000 C   0  0
   22.1917    8.2339    0.0000 O   0  0
   22.7831    8.8254    0.0000 C   0  0
   22.7831    9.6619    0.0000 C   0  0
   23.5075    8.4071    0.0000 O   0  0
   18.8700    5.8374    0.0000 C   0  0
   18.1400    6.2560    0.0000 C   0  0
   17.4100    5.8374    0.0000 C   0  0
   16.6800    6.2560    0.0000 C   0  0
   15.9500    5.8374    0.0000 C   0  0
   15.2200    6.2560    0.0000 C   0  0
   14.4900    5.8374    0.0000 C   0  0
   13.7600    6.2560    0.0000 C   0  0
   13.0300    5.8374    0.0000 C   0  0
   12.3000    6.2560    0.0000 C   0  0
   11.5700    5.8374    0.0000 C   0  0
   10.8400    6.2560    0.0000 C   0  0
   10.1100    5.8374    0.0000 C   0  0
    9.3800    6.2560    0.0000 C   0  0
    8.6500    5.8374    0.0000 C   0  0
    7.9200    6.2560    0.0000 C   0  0
    7.1900    5.8374    0.0000 C   0  0
    6.4600    6.2560    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2560    0.0000 C   0  0
   17.8399    7.3975    0.0000 C   0  0
   17.1099    6.9803    0.0000 C   0  0
   16.3799    7.3975    0.0000 C   0  0
   15.6499    7.3975    0.0000 C   0  0
   14.9199    6.9803    0.0000 C   0  0
   14.1899    7.3975    0.0000 C   0  0
   13.4599    7.3975    0.0000 C   0  0
   12.7299    6.9803    0.0000 C   0  0
   11.9999    7.3975    0.0000 C   0  0
   11.2699    7.3975    0.0000 C   0  0
   10.5399    6.9803    0.0000 C   0  0
    9.8099    7.3975    0.0000 C   0  0
    9.0799    7.3975    0.0000 C   0  0
    8.3499    6.9803    0.0000 C   0  0
    7.6199    7.3975    0.0000 C   0  0
    6.8899    7.3975    0.0000 C   0  0
    6.1599    6.9803    0.0000 C   0  0
    5.4299    7.3975    0.0000 C   0  0
   22.0537   10.0801    0.0000 C   0  0
   21.3237    9.6620    0.0000 C   0  0
   20.5937   10.0801    0.0000 C   0  0
   19.8637    9.6620    0.0000 C   0  0
   19.1337   10.0801    0.0000 C   0  0
   18.4037   10.0801    0.0000 C   0  0
   17.6737    9.6620    0.0000 C   0  0
   16.9437   10.0801    0.0000 C   0  0
   16.2137   10.0801    0.0000 C   0  0
   15.4836    9.6620    0.0000 C   0  0
   14.7536   10.0801    0.0000 C   0  0
   14.0236   10.0801    0.0000 C   0  0
   13.2936    9.6620    0.0000 C   0  0
   12.5636   10.0801    0.0000 C   0  0
   11.8336   10.0801    0.0000 C   0  0
   11.1036    9.6620    0.0000 C   0  0
   10.3736   10.0801    0.0000 C   0  0
    9.6436   10.0801    0.0000 C   0  0
    8.9136    9.6620    0.0000 C   0  0
    8.1836   10.0801    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012455

> <Synonyms>
LMGL03012455

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012455

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25134

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3326    7.3756    0.0000 C   0  0
   21.6147    6.9623    0.0000 C   0  0  1  0  0  0
   20.8970    7.3756    0.0000 C   0  0
   20.1791    6.9623    0.0000 O   0  0
   19.4615    7.3756    0.0000 C   0  0
   19.4615    8.2052    0.0000 O   0  0
   21.1998    6.2446    0.0000 O   0  0
   20.4821    5.8298    0.0000 C   0  0
   20.4821    5.0000    0.0000 O   0  0
   19.7645    6.2446    0.0000 C   0  0
   18.7437    6.9623    0.0000 C   0  0
   22.3326    8.2045    0.0000 O   0  0
   22.9186    8.7906    0.0000 C   0  0
   22.9186    9.6195    0.0000 C   0  0
   23.6365    8.3761    0.0000 O   0  0
   19.0412    5.8298    0.0000 C   0  0
   18.3179    6.2446    0.0000 C   0  0
   17.5945    5.8298    0.0000 C   0  0
   16.8711    6.2446    0.0000 C   0  0
   16.1478    5.8298    0.0000 C   0  0
   15.4244    6.2446    0.0000 C   0  0
   14.7011    5.8298    0.0000 C   0  0
   13.9777    6.2446    0.0000 C   0  0
   13.2543    5.8298    0.0000 C   0  0
   12.5310    6.2446    0.0000 C   0  0
   11.8076    5.8298    0.0000 C   0  0
   11.0843    6.2446    0.0000 C   0  0
   10.3609    5.8298    0.0000 C   0  0
    9.6375    6.2446    0.0000 C   0  0
    8.9142    5.8298    0.0000 C   0  0
    8.1908    6.2446    0.0000 C   0  0
    7.4675    5.8298    0.0000 C   0  0
    6.7441    6.2446    0.0000 C   0  0
    6.0207    5.8298    0.0000 C   0  0
   18.0205    7.3756    0.0000 C   0  0
   17.2971    6.9623    0.0000 C   0  0
   16.5738    7.3756    0.0000 C   0  0
   15.8504    6.9623    0.0000 C   0  0
   15.1270    7.3756    0.0000 C   0  0
   14.4037    6.9623    0.0000 C   0  0
   13.6803    7.3756    0.0000 C   0  0
   12.9570    6.9623    0.0000 C   0  0
   12.2336    7.3756    0.0000 C   0  0
   11.5102    6.9623    0.0000 C   0  0
   10.7869    7.3756    0.0000 C   0  0
   10.0635    6.9623    0.0000 C   0  0
    9.3402    7.3756    0.0000 C   0  0
    8.6168    6.9623    0.0000 C   0  0
    7.8934    7.3756    0.0000 C   0  0
    7.1701    6.9623    0.0000 C   0  0
    6.4467    7.3756    0.0000 C   0  0
    5.7234    6.9623    0.0000 C   0  0
    5.0000    7.3756    0.0000 C   0  0
   22.1959   10.0339    0.0000 C   0  0
   21.4725    9.6196    0.0000 C   0  0
   20.7491   10.0339    0.0000 C   0  0
   20.0258    9.6196    0.0000 C   0  0
   19.3024   10.0339    0.0000 C   0  0
   18.5791   10.0339    0.0000 C   0  0
   17.8557    9.6196    0.0000 C   0  0
   17.1324   10.0339    0.0000 C   0  0
   16.4090   10.0339    0.0000 C   0  0
   15.6856    9.6196    0.0000 C   0  0
   14.9623   10.0339    0.0000 C   0  0
   14.2389   10.0339    0.0000 C   0  0
   13.5156    9.6196    0.0000 C   0  0
   12.7922   10.0339    0.0000 C   0  0
   12.0688   10.0339    0.0000 C   0  0
   11.3455    9.6196    0.0000 C   0  0
   10.6221   10.0339    0.0000 C   0  0
    9.8988   10.0339    0.0000 C   0  0
    9.1754    9.6196    0.0000 C   0  0
    8.4520   10.0339    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012456

> <Synonyms>
LMGL03012456

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012456

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25135

> <Molecular_Formula>
C67H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.90849

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   22.3667    7.4219    0.0000 C   0  0
   21.6348    7.0005    0.0000 C   0  0  1  0  0  0
   20.9032    7.4219    0.0000 C   0  0
   20.1713    7.0005    0.0000 O   0  0
   19.4397    7.4219    0.0000 C   0  0
   19.4397    8.2676    0.0000 O   0  0
   21.2119    6.2688    0.0000 O   0  0
   20.4802    5.8459    0.0000 C   0  0
   20.4802    5.0000    0.0000 O   0  0
   19.7486    6.2688    0.0000 C   0  0
   18.7080    7.0005    0.0000 C   0  0
   22.3667    8.2668    0.0000 O   0  0
   22.9641    8.8644    0.0000 C   0  0
   22.9641    9.7093    0.0000 C   0  0
   23.6959    8.4418    0.0000 O   0  0
   19.0113    5.8459    0.0000 C   0  0
   18.2738    6.2688    0.0000 C   0  0
   17.5364    6.2688    0.0000 C   0  0
   16.7990    5.8459    0.0000 C   0  0
   16.0615    6.2688    0.0000 C   0  0
   15.3241    6.2688    0.0000 C   0  0
   14.5867    5.8459    0.0000 C   0  0
   13.8492    6.2688    0.0000 C   0  0
   13.1118    6.2688    0.0000 C   0  0
   12.3744    5.8459    0.0000 C   0  0
   11.6369    6.2688    0.0000 C   0  0
   10.8995    6.2688    0.0000 C   0  0
   10.1620    5.8459    0.0000 C   0  0
    9.4246    6.2688    0.0000 C   0  0
    8.6872    6.2688    0.0000 C   0  0
    7.9497    5.8459    0.0000 C   0  0
    7.2123    6.2688    0.0000 C   0  0
    6.4749    6.2688    0.0000 C   0  0
    5.7374    5.8459    0.0000 C   0  0
    5.0000    6.2688    0.0000 C   0  0
   17.9707    7.4219    0.0000 C   0  0
   17.2332    7.0005    0.0000 C   0  0
   16.4958    7.4219    0.0000 C   0  0
   15.7584    7.0005    0.0000 C   0  0
   15.0209    7.4219    0.0000 C   0  0
   14.2835    7.0005    0.0000 C   0  0
   13.5461    7.4219    0.0000 C   0  0
   12.8086    7.4219    0.0000 C   0  0
   12.0712    7.0005    0.0000 C   0  0
   11.3338    7.4219    0.0000 C   0  0
   10.5963    7.4219    0.0000 C   0  0
    9.8589    7.0005    0.0000 C   0  0
    9.1214    7.4219    0.0000 C   0  0
    8.3840    7.4219    0.0000 C   0  0
    7.6466    7.0005    0.0000 C   0  0
    6.9091    7.4219    0.0000 C   0  0
   22.2273   10.1318    0.0000 C   0  0
   21.4899    9.7094    0.0000 C   0  0
   20.7524    9.7094    0.0000 C   0  0
   20.0150   10.1318    0.0000 C   0  0
   19.2776    9.7094    0.0000 C   0  0
   18.5401    9.7094    0.0000 C   0  0
   17.8027   10.1318    0.0000 C   0  0
   17.0653    9.7094    0.0000 C   0  0
   16.3278    9.7094    0.0000 C   0  0
   15.5904   10.1318    0.0000 C   0  0
   14.8530    9.7094    0.0000 C   0  0
   14.1155    9.7094    0.0000 C   0  0
   13.3781   10.1318    0.0000 C   0  0
   12.6406    9.7094    0.0000 C   0  0
   11.9032    9.7094    0.0000 C   0  0
   11.1658   10.1318    0.0000 C   0  0
   10.4283    9.7094    0.0000 C   0  0
    9.6909    9.7094    0.0000 C   0  0
    8.9535   10.1318    0.0000 C   0  0
    8.2160    9.7094    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 14 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012457

> <Synonyms>
LMGL03012457

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012457

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25136

> <Molecular_Formula>
C65H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
972.72069

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.2296    7.4027    0.0000 C   0  0
   21.5035    6.9847    0.0000 C   0  0  1  0  0  0
   20.7777    7.4027    0.0000 C   0  0
   20.0515    6.9847    0.0000 O   0  0
   19.3257    7.4027    0.0000 C   0  0
   19.3257    8.2418    0.0000 O   0  0
   21.0839    6.2588    0.0000 O   0  0
   20.3580    5.8392    0.0000 C   0  0
   20.3580    5.0000    0.0000 O   0  0
   19.6322    6.2588    0.0000 C   0  0
   18.5998    6.9847    0.0000 C   0  0
   22.2296    8.2410    0.0000 O   0  0
   22.8223    8.8339    0.0000 C   0  0
   22.8223    9.6722    0.0000 C   0  0
   23.5483    8.4146    0.0000 O   0  0
   18.9007    5.8392    0.0000 C   0  0
   18.1690    6.2588    0.0000 C   0  0
   17.4374    5.8392    0.0000 C   0  0
   16.7058    6.2588    0.0000 C   0  0
   15.9742    5.8392    0.0000 C   0  0
   15.2426    5.8392    0.0000 C   0  0
   14.5110    6.2588    0.0000 C   0  0
   13.7794    5.8392    0.0000 C   0  0
   13.0478    5.8392    0.0000 C   0  0
   12.3161    6.2588    0.0000 C   0  0
   11.5845    5.8392    0.0000 C   0  0
   10.8529    5.8392    0.0000 C   0  0
   10.1213    6.2588    0.0000 C   0  0
    9.3897    5.8392    0.0000 C   0  0
    8.6581    5.8392    0.0000 C   0  0
    7.9265    6.2588    0.0000 C   0  0
    7.1948    5.8392    0.0000 C   0  0
    6.4632    5.8392    0.0000 C   0  0
    5.7316    6.2588    0.0000 C   0  0
    5.0000    5.8392    0.0000 C   0  0
   17.8683    7.4027    0.0000 C   0  0
   17.1367    6.9847    0.0000 C   0  0
   16.4050    7.4027    0.0000 C   0  0
   15.6734    6.9847    0.0000 C   0  0
   14.9418    7.4027    0.0000 C   0  0
   14.2102    6.9847    0.0000 C   0  0
   13.4786    7.4027    0.0000 C   0  0
   12.7470    6.9847    0.0000 C   0  0
   12.0154    7.4027    0.0000 C   0  0
   11.2837    6.9847    0.0000 C   0  0
   10.5521    7.4027    0.0000 C   0  0
    9.8205    6.9847    0.0000 C   0  0
    9.0889    7.4027    0.0000 C   0  0
    8.3573    6.9847    0.0000 C   0  0
    7.6257    7.4027    0.0000 C   0  0
    6.8941    6.9847    0.0000 C   0  0
    6.1625    7.4027    0.0000 C   0  0
   22.0913   10.0913    0.0000 C   0  0
   21.3597    9.6723    0.0000 C   0  0
   20.6281    9.6723    0.0000 C   0  0
   19.8965   10.0913    0.0000 C   0  0
   19.1649    9.6723    0.0000 C   0  0
   18.4332    9.6723    0.0000 C   0  0
   17.7016   10.0913    0.0000 C   0  0
   16.9700    9.6723    0.0000 C   0  0
   16.2384    9.6723    0.0000 C   0  0
   15.5068   10.0913    0.0000 C   0  0
   14.7752    9.6723    0.0000 C   0  0
   14.0436    9.6723    0.0000 C   0  0
   13.3119   10.0913    0.0000 C   0  0
   12.5803    9.6723    0.0000 C   0  0
   11.8487    9.6723    0.0000 C   0  0
   11.1171   10.0913    0.0000 C   0  0
   10.3855    9.6723    0.0000 C   0  0
    9.6539    9.6723    0.0000 C   0  0
    8.9223   10.0913    0.0000 C   0  0
    8.1906    9.6723    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012458

> <Synonyms>
LMGL03012458

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012458

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25137

> <Molecular_Formula>
C66H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1927    7.3976    0.0000 C   0  0
   21.4681    6.9805    0.0000 C   0  0  1  0  0  0
   20.7438    7.3976    0.0000 C   0  0
   20.0193    6.9805    0.0000 O   0  0
   19.2950    7.3976    0.0000 C   0  0
   19.2950    8.2348    0.0000 O   0  0
   21.0494    6.2561    0.0000 O   0  0
   20.3251    5.8374    0.0000 C   0  0
   20.3251    5.0000    0.0000 O   0  0
   19.6008    6.2561    0.0000 C   0  0
   18.5706    6.9805    0.0000 C   0  0
   22.1927    8.2341    0.0000 O   0  0
   22.7841    8.8256    0.0000 C   0  0
   22.7841    9.6622    0.0000 C   0  0
   23.5086    8.4073    0.0000 O   0  0
   18.8709    5.8374    0.0000 C   0  0
   18.1408    6.2561    0.0000 C   0  0
   17.4108    5.8374    0.0000 C   0  0
   16.6807    6.2561    0.0000 C   0  0
   15.9507    5.8374    0.0000 C   0  0
   15.2206    5.8374    0.0000 C   0  0
   14.4906    6.2561    0.0000 C   0  0
   13.7605    5.8374    0.0000 C   0  0
   13.0305    5.8374    0.0000 C   0  0
   12.3005    6.2561    0.0000 C   0  0
   11.5704    5.8374    0.0000 C   0  0
   10.8404    5.8374    0.0000 C   0  0
   10.1103    6.2561    0.0000 C   0  0
    9.3803    5.8374    0.0000 C   0  0
    8.6502    5.8374    0.0000 C   0  0
    7.9202    6.2561    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   17.8407    7.3976    0.0000 C   0  0
   17.1106    6.9805    0.0000 C   0  0
   16.3806    7.3976    0.0000 C   0  0
   15.6505    6.9805    0.0000 C   0  0
   14.9205    7.3976    0.0000 C   0  0
   14.1905    6.9805    0.0000 C   0  0
   13.4604    7.3976    0.0000 C   0  0
   12.7304    6.9805    0.0000 C   0  0
   12.0003    7.3976    0.0000 C   0  0
   11.2703    6.9805    0.0000 C   0  0
   10.5402    7.3976    0.0000 C   0  0
    9.8102    6.9805    0.0000 C   0  0
    9.0801    7.3976    0.0000 C   0  0
    8.3501    6.9805    0.0000 C   0  0
    7.6201    7.3976    0.0000 C   0  0
    6.8900    6.9805    0.0000 C   0  0
    6.1600    7.3976    0.0000 C   0  0
    5.4299    6.9805    0.0000 C   0  0
   22.0547   10.0804    0.0000 C   0  0
   21.3246    9.6623    0.0000 C   0  0
   20.5946    9.6623    0.0000 C   0  0
   19.8645   10.0804    0.0000 C   0  0
   19.1345    9.6623    0.0000 C   0  0
   18.4044    9.6623    0.0000 C   0  0
   17.6744   10.0804    0.0000 C   0  0
   16.9444    9.6623    0.0000 C   0  0
   16.2143    9.6623    0.0000 C   0  0
   15.4843   10.0804    0.0000 C   0  0
   14.7542    9.6623    0.0000 C   0  0
   14.0242    9.6623    0.0000 C   0  0
   13.2941   10.0804    0.0000 C   0  0
   12.5641    9.6623    0.0000 C   0  0
   11.8340    9.6623    0.0000 C   0  0
   11.1040   10.0804    0.0000 C   0  0
   10.3739    9.6623    0.0000 C   0  0
    9.6439    9.6623    0.0000 C   0  0
    8.9139   10.0804    0.0000 C   0  0
    8.1838    9.6623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012459

> <Synonyms>
LMGL03012459

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012459

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25138

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1607    7.3931    0.0000 C   0  0
   21.4375    6.9768    0.0000 C   0  0  1  0  0  0
   20.7145    7.3931    0.0000 C   0  0
   19.9913    6.9768    0.0000 O   0  0
   19.2684    7.3931    0.0000 C   0  0
   19.2684    8.2288    0.0000 O   0  0
   21.0196    6.2537    0.0000 O   0  0
   20.2966    5.8359    0.0000 C   0  0
   20.2966    5.0000    0.0000 O   0  0
   19.5736    6.2537    0.0000 C   0  0
   18.5454    6.9768    0.0000 C   0  0
   22.1607    8.2281    0.0000 O   0  0
   22.7510    8.8185    0.0000 C   0  0
   22.7510    9.6535    0.0000 C   0  0
   23.4741    8.4009    0.0000 O   0  0
   18.8450    5.8359    0.0000 C   0  0
   18.1164    6.2537    0.0000 C   0  0
   17.3877    5.8359    0.0000 C   0  0
   16.6590    6.2537    0.0000 C   0  0
   15.9303    5.8359    0.0000 C   0  0
   15.2016    6.2537    0.0000 C   0  0
   14.4729    5.8359    0.0000 C   0  0
   13.7442    6.2537    0.0000 C   0  0
   13.0156    5.8359    0.0000 C   0  0
   12.2869    6.2537    0.0000 C   0  0
   11.5582    5.8359    0.0000 C   0  0
   10.8295    5.8359    0.0000 C   0  0
   10.1008    6.2537    0.0000 C   0  0
    9.3721    5.8359    0.0000 C   0  0
    8.6434    5.8359    0.0000 C   0  0
    7.9147    6.2537    0.0000 C   0  0
    7.1861    5.8359    0.0000 C   0  0
    6.4574    6.2537    0.0000 C   0  0
    5.7287    5.8359    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8168    7.3931    0.0000 C   0  0
   17.0881    6.9768    0.0000 C   0  0
   16.3594    7.3931    0.0000 C   0  0
   15.6307    6.9768    0.0000 C   0  0
   14.9020    7.3931    0.0000 C   0  0
   14.1734    6.9768    0.0000 C   0  0
   13.4447    7.3931    0.0000 C   0  0
   12.7160    6.9768    0.0000 C   0  0
   11.9873    7.3931    0.0000 C   0  0
   11.2586    7.3931    0.0000 C   0  0
   10.5299    6.9768    0.0000 C   0  0
    9.8012    7.3931    0.0000 C   0  0
    9.0725    6.9768    0.0000 C   0  0
    8.3439    7.3931    0.0000 C   0  0
    7.6152    6.9768    0.0000 C   0  0
    6.8865    7.3931    0.0000 C   0  0
    6.1578    6.9768    0.0000 C   0  0
    5.4291    7.3931    0.0000 C   0  0
   22.0229   10.0710    0.0000 C   0  0
   21.2942    9.6536    0.0000 C   0  0
   20.5656    9.6536    0.0000 C   0  0
   19.8369   10.0710    0.0000 C   0  0
   19.1082    9.6536    0.0000 C   0  0
   18.3795    9.6536    0.0000 C   0  0
   17.6508   10.0710    0.0000 C   0  0
   16.9221    9.6536    0.0000 C   0  0
   16.1934    9.6536    0.0000 C   0  0
   15.4648   10.0710    0.0000 C   0  0
   14.7361    9.6536    0.0000 C   0  0
   14.0074    9.6536    0.0000 C   0  0
   13.2787   10.0710    0.0000 C   0  0
   12.5500    9.6536    0.0000 C   0  0
   11.8213    9.6536    0.0000 C   0  0
   11.0926   10.0710    0.0000 C   0  0
   10.3639    9.6536    0.0000 C   0  0
    9.6353    9.6536    0.0000 C   0  0
    8.9066   10.0710    0.0000 C   0  0
    8.1779    9.6536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012460

> <Synonyms>
LMGL03012460

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012460

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25139

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2241    7.4020    0.0000 C   0  0
   21.4982    6.9841    0.0000 C   0  0  1  0  0  0
   20.7726    7.4020    0.0000 C   0  0
   20.0467    6.9841    0.0000 O   0  0
   19.3212    7.4020    0.0000 C   0  0
   19.3212    8.2407    0.0000 O   0  0
   21.0788    6.2584    0.0000 O   0  0
   20.3531    5.8390    0.0000 C   0  0
   20.3531    5.0000    0.0000 O   0  0
   19.6275    6.2584    0.0000 C   0  0
   18.5955    6.9841    0.0000 C   0  0
   22.2241    8.2400    0.0000 O   0  0
   22.8167    8.8326    0.0000 C   0  0
   22.8167    9.6707    0.0000 C   0  0
   23.5424    8.4135    0.0000 O   0  0
   18.8962    5.8390    0.0000 C   0  0
   18.1649    6.2584    0.0000 C   0  0
   17.4335    5.8390    0.0000 C   0  0
   16.7021    6.2584    0.0000 C   0  0
   15.9707    5.8390    0.0000 C   0  0
   15.2393    6.2584    0.0000 C   0  0
   14.5080    5.8390    0.0000 C   0  0
   13.7766    6.2584    0.0000 C   0  0
   13.0452    6.2584    0.0000 C   0  0
   12.3138    5.8390    0.0000 C   0  0
   11.5824    6.2584    0.0000 C   0  0
   10.8511    6.2584    0.0000 C   0  0
   10.1197    5.8390    0.0000 C   0  0
    9.3883    6.2584    0.0000 C   0  0
    8.6569    6.2584    0.0000 C   0  0
    7.9255    5.8390    0.0000 C   0  0
    7.1941    6.2584    0.0000 C   0  0
    6.4628    5.8390    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8390    0.0000 C   0  0
   17.8642    7.4020    0.0000 C   0  0
   17.1328    6.9841    0.0000 C   0  0
   16.4014    7.4020    0.0000 C   0  0
   15.6700    6.9841    0.0000 C   0  0
   14.9387    7.4020    0.0000 C   0  0
   14.2073    6.9841    0.0000 C   0  0
   13.4759    7.4020    0.0000 C   0  0
   12.7445    6.9841    0.0000 C   0  0
   12.0131    7.4020    0.0000 C   0  0
   11.2818    7.4020    0.0000 C   0  0
   10.5504    6.9841    0.0000 C   0  0
    9.8190    7.4020    0.0000 C   0  0
    9.0876    7.4020    0.0000 C   0  0
    8.3562    6.9841    0.0000 C   0  0
    7.6248    7.4020    0.0000 C   0  0
    6.8935    6.9841    0.0000 C   0  0
    6.1621    7.4020    0.0000 C   0  0
    5.4307    6.9841    0.0000 C   0  0
   22.0859   10.0897    0.0000 C   0  0
   21.3545    9.6708    0.0000 C   0  0
   20.6231    9.6708    0.0000 C   0  0
   19.8917   10.0897    0.0000 C   0  0
   19.1604    9.6708    0.0000 C   0  0
   18.4290    9.6708    0.0000 C   0  0
   17.6976   10.0897    0.0000 C   0  0
   16.9662    9.6708    0.0000 C   0  0
   16.2348    9.6708    0.0000 C   0  0
   15.5034   10.0897    0.0000 C   0  0
   14.7721    9.6708    0.0000 C   0  0
   14.0407    9.6708    0.0000 C   0  0
   13.3093   10.0897    0.0000 C   0  0
   12.5779    9.6708    0.0000 C   0  0
   11.8465    9.6708    0.0000 C   0  0
   11.1152   10.0897    0.0000 C   0  0
   10.3838    9.6708    0.0000 C   0  0
    9.6524    9.6708    0.0000 C   0  0
    8.9210   10.0897    0.0000 C   0  0
    8.1896    9.6708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012461

> <Synonyms>
LMGL03012461

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012461

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25140

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1920    7.3975    0.0000 C   0  0
   21.4675    6.9804    0.0000 C   0  0  1  0  0  0
   20.7432    7.3975    0.0000 C   0  0
   20.0187    6.9804    0.0000 O   0  0
   19.2945    7.3975    0.0000 C   0  0
   19.2945    8.2347    0.0000 O   0  0
   21.0488    6.2560    0.0000 O   0  0
   20.3245    5.8374    0.0000 C   0  0
   20.3245    5.0000    0.0000 O   0  0
   19.6003    6.2560    0.0000 C   0  0
   18.5701    6.9804    0.0000 C   0  0
   22.1920    8.2340    0.0000 O   0  0
   22.7834    8.8255    0.0000 C   0  0
   22.7834    9.6620    0.0000 C   0  0
   23.5079    8.4072    0.0000 O   0  0
   18.8703    5.8374    0.0000 C   0  0
   18.1403    6.2560    0.0000 C   0  0
   17.4103    5.8374    0.0000 C   0  0
   16.6803    6.2560    0.0000 C   0  0
   15.9503    5.8374    0.0000 C   0  0
   15.2203    6.2560    0.0000 C   0  0
   14.4902    5.8374    0.0000 C   0  0
   13.7602    6.2560    0.0000 C   0  0
   13.0302    5.8374    0.0000 C   0  0
   12.3002    6.2560    0.0000 C   0  0
   11.5702    5.8374    0.0000 C   0  0
   10.8401    5.8374    0.0000 C   0  0
   10.1101    6.2560    0.0000 C   0  0
    9.3801    5.8374    0.0000 C   0  0
    8.6501    6.2560    0.0000 C   0  0
    7.9201    5.8374    0.0000 C   0  0
    7.1901    6.2560    0.0000 C   0  0
    6.4600    5.8374    0.0000 C   0  0
    5.7300    6.2560    0.0000 C   0  0
    5.0000    5.8374    0.0000 C   0  0
   17.8402    7.3975    0.0000 C   0  0
   17.1102    6.9804    0.0000 C   0  0
   16.3802    7.3975    0.0000 C   0  0
   15.6501    6.9804    0.0000 C   0  0
   14.9201    7.3975    0.0000 C   0  0
   14.1901    6.9804    0.0000 C   0  0
   13.4601    6.9804    0.0000 C   0  0
   12.7301    7.3975    0.0000 C   0  0
   12.0001    6.9804    0.0000 C   0  0
   11.2700    6.9804    0.0000 C   0  0
   10.5400    7.3975    0.0000 C   0  0
    9.8100    6.9804    0.0000 C   0  0
    9.0800    6.9804    0.0000 C   0  0
    8.3500    7.3975    0.0000 C   0  0
    7.6200    6.9804    0.0000 C   0  0
    6.8899    7.3975    0.0000 C   0  0
    6.1599    6.9804    0.0000 C   0  0
    5.4299    7.3975    0.0000 C   0  0
   22.0540   10.0802    0.0000 C   0  0
   21.3240    9.6621    0.0000 C   0  0
   20.5940    9.6621    0.0000 C   0  0
   19.8640   10.0802    0.0000 C   0  0
   19.1340    9.6621    0.0000 C   0  0
   18.4039    9.6621    0.0000 C   0  0
   17.6739   10.0802    0.0000 C   0  0
   16.9439    9.6621    0.0000 C   0  0
   16.2139    9.6621    0.0000 C   0  0
   15.4839   10.0802    0.0000 C   0  0
   14.7538    9.6621    0.0000 C   0  0
   14.0238    9.6621    0.0000 C   0  0
   13.2938   10.0802    0.0000 C   0  0
   12.5638    9.6621    0.0000 C   0  0
   11.8338    9.6621    0.0000 C   0  0
   11.1038   10.0802    0.0000 C   0  0
   10.3737    9.6621    0.0000 C   0  0
    9.6437    9.6621    0.0000 C   0  0
    8.9137   10.0802    0.0000 C   0  0
    8.1837    9.6621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012462

> <Synonyms>
LMGL03012462

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012462

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25141

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1918    7.3975    0.0000 C   0  0
   21.4673    6.9804    0.0000 C   0  0  1  0  0  0
   20.7430    7.3975    0.0000 C   0  0
   20.0185    6.9804    0.0000 O   0  0
   19.2943    7.3975    0.0000 C   0  0
   19.2943    8.2346    0.0000 O   0  0
   21.0486    6.2560    0.0000 O   0  0
   20.3243    5.8374    0.0000 C   0  0
   20.3243    5.0000    0.0000 O   0  0
   19.6001    6.2560    0.0000 C   0  0
   18.5700    6.9804    0.0000 C   0  0
   22.1918    8.2339    0.0000 O   0  0
   22.7832    8.8254    0.0000 C   0  0
   22.7832    9.6619    0.0000 C   0  0
   23.5076    8.4071    0.0000 O   0  0
   18.8702    5.8374    0.0000 C   0  0
   18.1402    6.2560    0.0000 C   0  0
   17.4101    5.8374    0.0000 C   0  0
   16.6801    6.2560    0.0000 C   0  0
   15.9501    5.8374    0.0000 C   0  0
   15.2201    6.2560    0.0000 C   0  0
   14.4901    5.8374    0.0000 C   0  0
   13.7601    6.2560    0.0000 C   0  0
   13.0301    5.8374    0.0000 C   0  0
   12.3001    6.2560    0.0000 C   0  0
   11.5701    5.8374    0.0000 C   0  0
   10.8401    6.2560    0.0000 C   0  0
   10.1101    5.8374    0.0000 C   0  0
    9.3801    6.2560    0.0000 C   0  0
    8.6500    5.8374    0.0000 C   0  0
    7.9200    6.2560    0.0000 C   0  0
    7.1900    5.8374    0.0000 C   0  0
    6.4600    6.2560    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2560    0.0000 C   0  0
   17.8400    7.3975    0.0000 C   0  0
   17.1100    6.9804    0.0000 C   0  0
   16.3800    7.3975    0.0000 C   0  0
   15.6500    7.3975    0.0000 C   0  0
   14.9200    6.9804    0.0000 C   0  0
   14.1900    7.3975    0.0000 C   0  0
   13.4600    7.3975    0.0000 C   0  0
   12.7300    6.9804    0.0000 C   0  0
   12.0000    7.3975    0.0000 C   0  0
   11.2700    7.3975    0.0000 C   0  0
   10.5400    6.9804    0.0000 C   0  0
    9.8099    7.3975    0.0000 C   0  0
    9.0799    7.3975    0.0000 C   0  0
    8.3499    6.9804    0.0000 C   0  0
    7.6199    7.3975    0.0000 C   0  0
    6.8899    6.9804    0.0000 C   0  0
    6.1599    7.3975    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0538   10.0802    0.0000 C   0  0
   21.3238    9.6620    0.0000 C   0  0
   20.5938    9.6620    0.0000 C   0  0
   19.8638   10.0802    0.0000 C   0  0
   19.1338    9.6620    0.0000 C   0  0
   18.4038    9.6620    0.0000 C   0  0
   17.6738   10.0802    0.0000 C   0  0
   16.9438    9.6620    0.0000 C   0  0
   16.2137    9.6620    0.0000 C   0  0
   15.4837   10.0802    0.0000 C   0  0
   14.7537    9.6620    0.0000 C   0  0
   14.0237    9.6620    0.0000 C   0  0
   13.2937   10.0802    0.0000 C   0  0
   12.5637    9.6620    0.0000 C   0  0
   11.8337    9.6620    0.0000 C   0  0
   11.1037   10.0802    0.0000 C   0  0
   10.3737    9.6620    0.0000 C   0  0
    9.6437    9.6620    0.0000 C   0  0
    8.9137   10.0802    0.0000 C   0  0
    8.1836    9.6620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012463

> <Synonyms>
LMGL03012463

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012463

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25142

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7979    7.4026    0.0000 C   0  0
   21.0718    6.9846    0.0000 C   0  0  1  0  0  0
   20.3460    7.4026    0.0000 C   0  0
   19.6199    6.9846    0.0000 O   0  0
   18.8942    7.4026    0.0000 C   0  0
   18.8942    8.2416    0.0000 O   0  0
   20.6523    6.2587    0.0000 O   0  0
   19.9264    5.8392    0.0000 C   0  0
   19.9264    5.0000    0.0000 O   0  0
   19.2006    6.2587    0.0000 C   0  0
   18.1683    6.9846    0.0000 C   0  0
   21.7979    8.2409    0.0000 O   0  0
   22.3906    8.8337    0.0000 C   0  0
   22.3906    9.6719    0.0000 C   0  0
   23.1166    8.4144    0.0000 O   0  0
   18.4691    5.8392    0.0000 C   0  0
   17.7376    6.2587    0.0000 C   0  0
   17.0060    5.8392    0.0000 C   0  0
   16.2744    6.2587    0.0000 C   0  0
   15.5428    5.8392    0.0000 C   0  0
   14.8113    6.2587    0.0000 C   0  0
   14.0797    5.8392    0.0000 C   0  0
   13.3481    6.2587    0.0000 C   0  0
   12.6165    5.8392    0.0000 C   0  0
   11.8849    6.2587    0.0000 C   0  0
   11.1534    5.8392    0.0000 C   0  0
   10.4218    6.2587    0.0000 C   0  0
    9.6902    5.8392    0.0000 C   0  0
    8.9586    6.2587    0.0000 C   0  0
    8.2271    5.8392    0.0000 C   0  0
    7.4955    6.2587    0.0000 C   0  0
    6.7639    5.8392    0.0000 C   0  0
    6.0323    6.2587    0.0000 C   0  0
    5.3008    5.8392    0.0000 C   0  0
   17.4368    7.4026    0.0000 C   0  0
   16.7052    6.9846    0.0000 C   0  0
   15.9736    7.4026    0.0000 C   0  0
   15.2421    7.4026    0.0000 C   0  0
   14.5105    6.9846    0.0000 C   0  0
   13.7789    7.4026    0.0000 C   0  0
   13.0473    7.4026    0.0000 C   0  0
   12.3158    6.9846    0.0000 C   0  0
   11.5842    7.4026    0.0000 C   0  0
   10.8526    7.4026    0.0000 C   0  0
   10.1210    6.9846    0.0000 C   0  0
    9.3895    7.4026    0.0000 C   0  0
    8.6579    7.4026    0.0000 C   0  0
    7.9263    6.9846    0.0000 C   0  0
    7.1947    7.4026    0.0000 C   0  0
    6.4632    7.4026    0.0000 C   0  0
    5.7316    6.9846    0.0000 C   0  0
    5.0000    7.4026    0.0000 C   0  0
   21.6596   10.0911    0.0000 C   0  0
   20.9280    9.6720    0.0000 C   0  0
   20.1965    9.6720    0.0000 C   0  0
   19.4649   10.0911    0.0000 C   0  0
   18.7333    9.6720    0.0000 C   0  0
   18.0017    9.6720    0.0000 C   0  0
   17.2702   10.0911    0.0000 C   0  0
   16.5386    9.6720    0.0000 C   0  0
   15.8070    9.6720    0.0000 C   0  0
   15.0754   10.0911    0.0000 C   0  0
   14.3439    9.6720    0.0000 C   0  0
   13.6123    9.6720    0.0000 C   0  0
   12.8807   10.0911    0.0000 C   0  0
   12.1491    9.6720    0.0000 C   0  0
   11.4176    9.6720    0.0000 C   0  0
   10.6860   10.0911    0.0000 C   0  0
    9.9544    9.6720    0.0000 C   0  0
    9.2228    9.6720    0.0000 C   0  0
    8.4912   10.0911    0.0000 C   0  0
    7.7597    9.6720    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012464

> <Synonyms>
LMGL03012464

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012464

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25143

> <Molecular_Formula>
C66H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.79894

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0834    7.3792    0.0000 C   0  0
   22.3644    6.9653    0.0000 C   0  0  1  0  0  0
   21.6457    7.3792    0.0000 C   0  0
   20.9267    6.9653    0.0000 O   0  0
   20.2079    7.3792    0.0000 C   0  0
   20.2079    8.2101    0.0000 O   0  0
   21.9490    6.2465    0.0000 O   0  0
   21.2301    5.8310    0.0000 C   0  0
   21.2301    5.0000    0.0000 O   0  0
   20.5114    6.2465    0.0000 C   0  0
   19.4891    6.9653    0.0000 C   0  0
   23.0834    8.2094    0.0000 O   0  0
   23.6704    8.7964    0.0000 C   0  0
   23.6704    9.6265    0.0000 C   0  0
   24.3893    8.3812    0.0000 O   0  0
   19.7870    5.8310    0.0000 C   0  0
   19.0626    6.2465    0.0000 C   0  0
   18.3381    5.8310    0.0000 C   0  0
   17.6137    6.2465    0.0000 C   0  0
   16.8892    5.8310    0.0000 C   0  0
   16.1647    6.2465    0.0000 C   0  0
   15.4403    5.8310    0.0000 C   0  0
   14.7158    6.2465    0.0000 C   0  0
   13.9914    6.2465    0.0000 C   0  0
   13.2669    5.8310    0.0000 C   0  0
   12.5424    6.2465    0.0000 C   0  0
   11.8180    6.2465    0.0000 C   0  0
   11.0935    5.8310    0.0000 C   0  0
   10.3691    6.2465    0.0000 C   0  0
    9.6446    6.2465    0.0000 C   0  0
    8.9201    5.8310    0.0000 C   0  0
    8.1957    6.2465    0.0000 C   0  0
    7.4712    5.8310    0.0000 C   0  0
    6.7468    6.2465    0.0000 C   0  0
    6.0223    5.8310    0.0000 C   0  0
   18.7648    7.3792    0.0000 C   0  0
   18.0403    6.9653    0.0000 C   0  0
   17.3158    7.3792    0.0000 C   0  0
   16.5914    6.9653    0.0000 C   0  0
   15.8669    7.3792    0.0000 C   0  0
   15.1424    6.9653    0.0000 C   0  0
   14.4180    7.3792    0.0000 C   0  0
   13.6935    6.9653    0.0000 C   0  0
   12.9691    7.3792    0.0000 C   0  0
   12.2446    6.9653    0.0000 C   0  0
   11.5201    7.3792    0.0000 C   0  0
   10.7957    6.9653    0.0000 C   0  0
   10.0712    7.3792    0.0000 C   0  0
    9.3468    6.9653    0.0000 C   0  0
    8.6223    7.3792    0.0000 C   0  0
    7.8978    6.9653    0.0000 C   0  0
    7.1734    7.3792    0.0000 C   0  0
    6.4489    6.9653    0.0000 C   0  0
    5.7245    7.3792    0.0000 C   0  0
    5.0000    6.9653    0.0000 C   0  0
   22.9465   10.0415    0.0000 C   0  0
   22.2220    9.6266    0.0000 C   0  0
   21.4976   10.0415    0.0000 C   0  0
   20.7731    9.6266    0.0000 C   0  0
   20.0487   10.0415    0.0000 C   0  0
   19.3242    9.6266    0.0000 C   0  0
   18.5997   10.0415    0.0000 C   0  0
   17.8753    9.6266    0.0000 C   0  0
   17.1508    9.6266    0.0000 C   0  0
   16.4264   10.0415    0.0000 C   0  0
   15.7019    9.6266    0.0000 C   0  0
   14.9774    9.6266    0.0000 C   0  0
   14.2530   10.0415    0.0000 C   0  0
   13.5285    9.6266    0.0000 C   0  0
   12.8041    9.6266    0.0000 C   0  0
   12.0796   10.0415    0.0000 C   0  0
   11.3551    9.6266    0.0000 C   0  0
   10.6307   10.0415    0.0000 C   0  0
    9.9062    9.6266    0.0000 C   0  0
    9.1817   10.0415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012465

> <Synonyms>
LMGL03012465

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012465

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25144

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0509    7.3750    0.0000 C   0  0
   22.3332    6.9618    0.0000 C   0  0  1  0  0  0
   21.6158    7.3750    0.0000 C   0  0
   20.8980    6.9618    0.0000 O   0  0
   20.1806    7.3750    0.0000 C   0  0
   20.1806    8.2043    0.0000 O   0  0
   21.9185    6.2442    0.0000 O   0  0
   21.2010    5.8295    0.0000 C   0  0
   21.2010    5.0000    0.0000 O   0  0
   20.4835    6.2442    0.0000 C   0  0
   19.4631    6.9618    0.0000 C   0  0
   23.0509    8.2036    0.0000 O   0  0
   23.6368    8.7896    0.0000 C   0  0
   23.6368    9.6182    0.0000 C   0  0
   24.3544    8.3751    0.0000 O   0  0
   19.7605    5.8295    0.0000 C   0  0
   19.0373    6.2442    0.0000 C   0  0
   18.3141    5.8295    0.0000 C   0  0
   17.5910    6.2442    0.0000 C   0  0
   16.8678    5.8295    0.0000 C   0  0
   16.1447    6.2442    0.0000 C   0  0
   15.4215    5.8295    0.0000 C   0  0
   14.6984    6.2442    0.0000 C   0  0
   13.9752    5.8295    0.0000 C   0  0
   13.2520    6.2442    0.0000 C   0  0
   12.5289    5.8295    0.0000 C   0  0
   11.8057    5.8295    0.0000 C   0  0
   11.0826    6.2442    0.0000 C   0  0
   10.3594    5.8295    0.0000 C   0  0
    9.6362    6.2442    0.0000 C   0  0
    8.9131    5.8295    0.0000 C   0  0
    8.1899    6.2442    0.0000 C   0  0
    7.4668    5.8295    0.0000 C   0  0
    6.7436    6.2442    0.0000 C   0  0
    6.0205    5.8295    0.0000 C   0  0
   18.7400    7.3750    0.0000 C   0  0
   18.0168    6.9618    0.0000 C   0  0
   17.2937    7.3750    0.0000 C   0  0
   16.5705    6.9618    0.0000 C   0  0
   15.8474    7.3750    0.0000 C   0  0
   15.1242    6.9618    0.0000 C   0  0
   14.4011    7.3750    0.0000 C   0  0
   13.6779    6.9618    0.0000 C   0  0
   12.9547    7.3750    0.0000 C   0  0
   12.2316    6.9618    0.0000 C   0  0
   11.5084    7.3750    0.0000 C   0  0
   10.7853    7.3750    0.0000 C   0  0
   10.0621    6.9618    0.0000 C   0  0
    9.3390    7.3750    0.0000 C   0  0
    8.6158    6.9618    0.0000 C   0  0
    7.8926    7.3750    0.0000 C   0  0
    7.1695    6.9618    0.0000 C   0  0
    6.4463    7.3750    0.0000 C   0  0
    5.7232    6.9618    0.0000 C   0  0
    5.0000    7.3750    0.0000 C   0  0
   22.9142   10.0325    0.0000 C   0  0
   22.1911    9.6183    0.0000 C   0  0
   21.4679   10.0325    0.0000 C   0  0
   20.7448    9.6183    0.0000 C   0  0
   20.0216   10.0325    0.0000 C   0  0
   19.2984    9.6183    0.0000 C   0  0
   18.5753   10.0325    0.0000 C   0  0
   17.8521    9.6183    0.0000 C   0  0
   17.1290    9.6183    0.0000 C   0  0
   16.4058   10.0325    0.0000 C   0  0
   15.6827    9.6183    0.0000 C   0  0
   14.9595    9.6183    0.0000 C   0  0
   14.2363   10.0325    0.0000 C   0  0
   13.5132    9.6183    0.0000 C   0  0
   12.7900    9.6183    0.0000 C   0  0
   12.0669   10.0325    0.0000 C   0  0
   11.3437    9.6183    0.0000 C   0  0
   10.6205   10.0325    0.0000 C   0  0
    9.8974    9.6183    0.0000 C   0  0
    9.1742   10.0325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012466

> <Synonyms>
LMGL03012466

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012466

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25145

> <Molecular_Formula>
C69H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1601    7.3930    0.0000 C   0  0
   21.4369    6.9767    0.0000 C   0  0  1  0  0  0
   20.7140    7.3930    0.0000 C   0  0
   19.9908    6.9767    0.0000 O   0  0
   19.2679    7.3930    0.0000 C   0  0
   19.2679    8.2287    0.0000 O   0  0
   21.0190    6.2537    0.0000 O   0  0
   20.2960    5.8358    0.0000 C   0  0
   20.2960    5.0000    0.0000 O   0  0
   19.5731    6.2537    0.0000 C   0  0
   18.5449    6.9767    0.0000 C   0  0
   22.1601    8.2280    0.0000 O   0  0
   22.7504    8.8184    0.0000 C   0  0
   22.7504    9.6533    0.0000 C   0  0
   23.4735    8.4008    0.0000 O   0  0
   18.8446    5.8358    0.0000 C   0  0
   18.1159    6.2537    0.0000 C   0  0
   17.3873    5.8358    0.0000 C   0  0
   16.6586    6.2537    0.0000 C   0  0
   15.9299    5.8358    0.0000 C   0  0
   15.2013    6.2537    0.0000 C   0  0
   14.4726    5.8358    0.0000 C   0  0
   13.7439    6.2537    0.0000 C   0  0
   13.0153    5.8358    0.0000 C   0  0
   12.2866    6.2537    0.0000 C   0  0
   11.5580    5.8358    0.0000 C   0  0
   10.8293    5.8358    0.0000 C   0  0
   10.1006    6.2537    0.0000 C   0  0
    9.3720    5.8358    0.0000 C   0  0
    8.6433    5.8358    0.0000 C   0  0
    7.9146    6.2537    0.0000 C   0  0
    7.1860    5.8358    0.0000 C   0  0
    6.4573    6.2537    0.0000 C   0  0
    5.7287    5.8358    0.0000 C   0  0
    5.0000    6.2537    0.0000 C   0  0
   17.8164    7.3930    0.0000 C   0  0
   17.0877    6.9767    0.0000 C   0  0
   16.3590    7.3930    0.0000 C   0  0
   15.6304    7.3930    0.0000 C   0  0
   14.9017    6.9767    0.0000 C   0  0
   14.1731    7.3930    0.0000 C   0  0
   13.4444    7.3930    0.0000 C   0  0
   12.7157    6.9767    0.0000 C   0  0
   11.9871    7.3930    0.0000 C   0  0
   11.2584    7.3930    0.0000 C   0  0
   10.5297    6.9767    0.0000 C   0  0
    9.8011    7.3930    0.0000 C   0  0
    9.0724    7.3930    0.0000 C   0  0
    8.3438    6.9767    0.0000 C   0  0
    7.6151    7.3930    0.0000 C   0  0
    6.8864    7.3930    0.0000 C   0  0
    6.1578    6.9767    0.0000 C   0  0
    5.4291    7.3930    0.0000 C   0  0
   22.0224   10.0708    0.0000 C   0  0
   21.2937    9.6534    0.0000 C   0  0
   20.5650   10.0708    0.0000 C   0  0
   19.8364    9.6534    0.0000 C   0  0
   19.1077   10.0708    0.0000 C   0  0
   18.3791    9.6534    0.0000 C   0  0
   17.6504   10.0708    0.0000 C   0  0
   16.9217    9.6534    0.0000 C   0  0
   16.1931   10.0708    0.0000 C   0  0
   15.4644    9.6534    0.0000 C   0  0
   14.7357   10.0708    0.0000 C   0  0
   14.0071   10.0708    0.0000 C   0  0
   13.2784    9.6534    0.0000 C   0  0
   12.5498   10.0708    0.0000 C   0  0
   11.8211   10.0708    0.0000 C   0  0
   11.0924    9.6534    0.0000 C   0  0
   10.3638   10.0708    0.0000 C   0  0
    9.6351    9.6534    0.0000 C   0  0
    8.9064   10.0708    0.0000 C   0  0
    8.1778    9.6534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012467

> <Synonyms>
LMGL03012467

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012467

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25146

> <Molecular_Formula>
C67H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.84589

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3303    7.3753    0.0000 C   0  0
   21.6125    6.9621    0.0000 C   0  0  1  0  0  0
   20.8949    7.3753    0.0000 C   0  0
   20.1771    6.9621    0.0000 O   0  0
   19.4595    7.3753    0.0000 C   0  0
   19.4595    8.2048    0.0000 O   0  0
   21.1977    6.2444    0.0000 O   0  0
   20.4801    5.8296    0.0000 C   0  0
   20.4801    5.0000    0.0000 O   0  0
   19.7625    6.2444    0.0000 C   0  0
   18.7419    6.9621    0.0000 C   0  0
   22.3303    8.2041    0.0000 O   0  0
   22.9162    8.7901    0.0000 C   0  0
   22.9162    9.6188    0.0000 C   0  0
   23.6340    8.3756    0.0000 O   0  0
   19.0394    5.8296    0.0000 C   0  0
   18.3161    6.2444    0.0000 C   0  0
   17.5928    5.8296    0.0000 C   0  0
   16.8696    6.2444    0.0000 C   0  0
   16.1463    5.8296    0.0000 C   0  0
   15.4230    6.2444    0.0000 C   0  0
   14.6998    5.8296    0.0000 C   0  0
   13.9765    6.2444    0.0000 C   0  0
   13.2532    6.2444    0.0000 C   0  0
   12.5300    5.8296    0.0000 C   0  0
   11.8067    6.2444    0.0000 C   0  0
   11.0835    6.2444    0.0000 C   0  0
   10.3602    5.8296    0.0000 C   0  0
    9.6369    6.2444    0.0000 C   0  0
    8.9137    6.2444    0.0000 C   0  0
    8.1904    5.8296    0.0000 C   0  0
    7.4671    6.2444    0.0000 C   0  0
    6.7439    5.8296    0.0000 C   0  0
    6.0206    6.2444    0.0000 C   0  0
    5.2973    5.8296    0.0000 C   0  0
   18.0187    7.3753    0.0000 C   0  0
   17.2955    6.9621    0.0000 C   0  0
   16.5722    7.3753    0.0000 C   0  0
   15.8490    6.9621    0.0000 C   0  0
   15.1257    7.3753    0.0000 C   0  0
   14.4024    6.9621    0.0000 C   0  0
   13.6792    7.3753    0.0000 C   0  0
   12.9559    6.9621    0.0000 C   0  0
   12.2326    7.3753    0.0000 C   0  0
   11.5094    6.9621    0.0000 C   0  0
   10.7861    7.3753    0.0000 C   0  0
   10.0628    6.9621    0.0000 C   0  0
    9.3396    7.3753    0.0000 C   0  0
    8.6163    6.9621    0.0000 C   0  0
    7.8931    7.3753    0.0000 C   0  0
    7.1698    6.9621    0.0000 C   0  0
    6.4465    7.3753    0.0000 C   0  0
    5.7233    6.9621    0.0000 C   0  0
    5.0000    7.3753    0.0000 C   0  0
   22.1936   10.0332    0.0000 C   0  0
   21.4703    9.6189    0.0000 C   0  0
   20.7471   10.0332    0.0000 C   0  0
   20.0238    9.6189    0.0000 C   0  0
   19.3005   10.0332    0.0000 C   0  0
   18.5773    9.6189    0.0000 C   0  0
   17.8540   10.0332    0.0000 C   0  0
   17.1307    9.6189    0.0000 C   0  0
   16.4075   10.0332    0.0000 C   0  0
   15.6842    9.6189    0.0000 C   0  0
   14.9609   10.0332    0.0000 C   0  0
   14.2377   10.0332    0.0000 C   0  0
   13.5144    9.6189    0.0000 C   0  0
   12.7912   10.0332    0.0000 C   0  0
   12.0679   10.0332    0.0000 C   0  0
   11.3446    9.6189    0.0000 C   0  0
   10.6214   10.0332    0.0000 C   0  0
    9.8981    9.6189    0.0000 C   0  0
    9.1748   10.0332    0.0000 C   0  0
    8.4516    9.6189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012468

> <Synonyms>
LMGL03012468

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012468

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25147

> <Molecular_Formula>
C68H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.92414

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   22.9870    7.3666    0.0000 C   0  0
   22.2718    6.9548    0.0000 C   0  0  1  0  0  0
   21.5569    7.3666    0.0000 C   0  0
   20.8417    6.9548    0.0000 O   0  0
   20.1268    7.3666    0.0000 C   0  0
   20.1268    8.1929    0.0000 O   0  0
   21.8586    6.2398    0.0000 O   0  0
   21.1436    5.8266    0.0000 C   0  0
   21.1436    5.0000    0.0000 O   0  0
   20.4287    6.2398    0.0000 C   0  0
   19.4118    6.9548    0.0000 C   0  0
   22.9870    8.1922    0.0000 O   0  0
   23.5708    8.7761    0.0000 C   0  0
   23.5708    9.6018    0.0000 C   0  0
   24.2859    8.3632    0.0000 O   0  0
   19.7082    5.8266    0.0000 C   0  0
   18.9876    6.2398    0.0000 C   0  0
   18.2670    5.8266    0.0000 C   0  0
   17.5464    6.2398    0.0000 C   0  0
   16.8258    5.8266    0.0000 C   0  0
   16.1052    6.2398    0.0000 C   0  0
   15.3846    5.8266    0.0000 C   0  0
   14.6640    6.2398    0.0000 C   0  0
   13.9434    5.8266    0.0000 C   0  0
   13.2228    6.2398    0.0000 C   0  0
   12.5022    5.8266    0.0000 C   0  0
   11.7816    5.8266    0.0000 C   0  0
   11.0610    6.2398    0.0000 C   0  0
   10.3404    5.8266    0.0000 C   0  0
    9.6198    6.2398    0.0000 C   0  0
    8.8992    5.8266    0.0000 C   0  0
    8.1786    6.2398    0.0000 C   0  0
    7.4580    5.8266    0.0000 C   0  0
    6.7374    6.2398    0.0000 C   0  0
    6.0168    5.8266    0.0000 C   0  0
   18.6913    7.3666    0.0000 C   0  0
   17.9707    6.9548    0.0000 C   0  0
   17.2501    7.3666    0.0000 C   0  0
   16.5295    6.9548    0.0000 C   0  0
   15.8090    7.3666    0.0000 C   0  0
   15.0884    6.9548    0.0000 C   0  0
   14.3678    7.3666    0.0000 C   0  0
   13.6472    6.9548    0.0000 C   0  0
   12.9266    7.3666    0.0000 C   0  0
   12.2060    6.9548    0.0000 C   0  0
   11.4854    7.3666    0.0000 C   0  0
   10.7648    6.9548    0.0000 C   0  0
   10.0442    7.3666    0.0000 C   0  0
    9.3236    6.9548    0.0000 C   0  0
    8.6030    7.3666    0.0000 C   0  0
    7.8824    6.9548    0.0000 C   0  0
    7.1618    7.3666    0.0000 C   0  0
    6.4412    6.9548    0.0000 C   0  0
    5.7206    7.3666    0.0000 C   0  0
    5.0000    6.9548    0.0000 C   0  0
   22.8508   10.0147    0.0000 C   0  0
   22.1302    9.6019    0.0000 C   0  0
   21.4096   10.0147    0.0000 C   0  0
   20.6890    9.6019    0.0000 C   0  0
   19.9684   10.0147    0.0000 C   0  0
   19.2478    9.6019    0.0000 C   0  0
   18.5272   10.0147    0.0000 C   0  0
   17.8066    9.6019    0.0000 C   0  0
   17.0860   10.0147    0.0000 C   0  0
   16.3654    9.6019    0.0000 C   0  0
   15.6448   10.0147    0.0000 C   0  0
   14.9242   10.0147    0.0000 C   0  0
   14.2036    9.6019    0.0000 C   0  0
   13.4830   10.0147    0.0000 C   0  0
   12.7624   10.0147    0.0000 C   0  0
   12.0418    9.6019    0.0000 C   0  0
   11.3212   10.0147    0.0000 C   0  0
   10.6006    9.6019    0.0000 C   0  0
    9.8800   10.0147    0.0000 C   0  0
    9.1594    9.6019    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012469

> <Synonyms>
LMGL03012469

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012469

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25148

> <Molecular_Formula>
C69H128O6

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1052.97109

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2241    7.4020    0.0000 C   0  0
   21.4982    6.9841    0.0000 C   0  0  1  0  0  0
   20.7726    7.4020    0.0000 C   0  0
   20.0467    6.9841    0.0000 O   0  0
   19.3211    7.4020    0.0000 C   0  0
   19.3211    8.2407    0.0000 O   0  0
   21.0787    6.2584    0.0000 O   0  0
   20.3531    5.8390    0.0000 C   0  0
   20.3531    5.0000    0.0000 O   0  0
   19.6275    6.2584    0.0000 C   0  0
   18.5954    6.9841    0.0000 C   0  0
   22.2241    8.2400    0.0000 O   0  0
   22.8166    8.8326    0.0000 C   0  0
   22.8166    9.6707    0.0000 C   0  0
   23.5424    8.4135    0.0000 O   0  0
   18.8962    5.8390    0.0000 C   0  0
   18.1648    6.2584    0.0000 C   0  0
   17.4334    5.8390    0.0000 C   0  0
   16.7021    6.2584    0.0000 C   0  0
   15.9707    5.8390    0.0000 C   0  0
   15.2393    5.8390    0.0000 C   0  0
   14.5079    6.2584    0.0000 C   0  0
   13.7765    5.8390    0.0000 C   0  0
   13.0452    5.8390    0.0000 C   0  0
   12.3138    6.2584    0.0000 C   0  0
   11.5824    5.8390    0.0000 C   0  0
   10.8510    5.8390    0.0000 C   0  0
   10.1196    6.2584    0.0000 C   0  0
    9.3883    5.8390    0.0000 C   0  0
    8.6569    5.8390    0.0000 C   0  0
    7.9255    6.2584    0.0000 C   0  0
    7.1941    5.8390    0.0000 C   0  0
    6.4628    6.2584    0.0000 C   0  0
    5.7314    5.8390    0.0000 C   0  0
    5.0000    6.2584    0.0000 C   0  0
   17.8641    7.4020    0.0000 C   0  0
   17.1328    6.9841    0.0000 C   0  0
   16.4014    7.4020    0.0000 C   0  0
   15.6700    6.9841    0.0000 C   0  0
   14.9386    7.4020    0.0000 C   0  0
   14.2072    6.9841    0.0000 C   0  0
   13.4759    6.9841    0.0000 C   0  0
   12.7445    7.4020    0.0000 C   0  0
   12.0131    6.9841    0.0000 C   0  0
   11.2817    6.9841    0.0000 C   0  0
   10.5503    7.4020    0.0000 C   0  0
    9.8190    6.9841    0.0000 C   0  0
    9.0876    6.9841    0.0000 C   0  0
    8.3562    7.4020    0.0000 C   0  0
    7.6248    6.9841    0.0000 C   0  0
    6.8935    7.4020    0.0000 C   0  0
    6.1621    6.9841    0.0000 C   0  0
    5.4307    7.4020    0.0000 C   0  0
   22.0858   10.0897    0.0000 C   0  0
   21.3544    9.6708    0.0000 C   0  0
   20.6231   10.0897    0.0000 C   0  0
   19.8917    9.6708    0.0000 C   0  0
   19.1603   10.0897    0.0000 C   0  0
   18.4289   10.0897    0.0000 C   0  0
   17.6975    9.6708    0.0000 C   0  0
   16.9662   10.0897    0.0000 C   0  0
   16.2348   10.0897    0.0000 C   0  0
   15.5034    9.6708    0.0000 C   0  0
   14.7720   10.0897    0.0000 C   0  0
   14.0406   10.0897    0.0000 C   0  0
   13.3093    9.6708    0.0000 C   0  0
   12.5779   10.0897    0.0000 C   0  0
   11.8465   10.0897    0.0000 C   0  0
   11.1151    9.6708    0.0000 C   0  0
   10.3838   10.0897    0.0000 C   0  0
    9.6524    9.6708    0.0000 C   0  0
    8.9210   10.0897    0.0000 C   0  0
    8.1896    9.6708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012470

> <Synonyms>
LMGL03012470

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012470

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25149

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1919    7.3975    0.0000 C   0  0
   21.4674    6.9804    0.0000 C   0  0  1  0  0  0
   20.7432    7.3975    0.0000 C   0  0
   20.0186    6.9804    0.0000 O   0  0
   19.2944    7.3975    0.0000 C   0  0
   19.2944    8.2347    0.0000 O   0  0
   21.0488    6.2560    0.0000 O   0  0
   20.3244    5.8374    0.0000 C   0  0
   20.3244    5.0000    0.0000 O   0  0
   19.6002    6.2560    0.0000 C   0  0
   18.5701    6.9804    0.0000 C   0  0
   22.1919    8.2340    0.0000 O   0  0
   22.7834    8.8255    0.0000 C   0  0
   22.7834    9.6620    0.0000 C   0  0
   23.5078    8.4071    0.0000 O   0  0
   18.8703    5.8374    0.0000 C   0  0
   18.1403    6.2560    0.0000 C   0  0
   17.4103    5.8374    0.0000 C   0  0
   16.6802    6.2560    0.0000 C   0  0
   15.9502    5.8374    0.0000 C   0  0
   15.2202    6.2560    0.0000 C   0  0
   14.4902    5.8374    0.0000 C   0  0
   13.7602    6.2560    0.0000 C   0  0
   13.0302    5.8374    0.0000 C   0  0
   12.3001    6.2560    0.0000 C   0  0
   11.5701    5.8374    0.0000 C   0  0
   10.8401    5.8374    0.0000 C   0  0
   10.1101    6.2560    0.0000 C   0  0
    9.3801    5.8374    0.0000 C   0  0
    8.6501    5.8374    0.0000 C   0  0
    7.9201    6.2560    0.0000 C   0  0
    7.1900    5.8374    0.0000 C   0  0
    6.4600    6.2560    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2560    0.0000 C   0  0
   17.8401    7.3975    0.0000 C   0  0
   17.1101    6.9804    0.0000 C   0  0
   16.3801    7.3975    0.0000 C   0  0
   15.6501    7.3975    0.0000 C   0  0
   14.9201    6.9804    0.0000 C   0  0
   14.1901    7.3975    0.0000 C   0  0
   13.4601    7.3975    0.0000 C   0  0
   12.7300    6.9804    0.0000 C   0  0
   12.0000    7.3975    0.0000 C   0  0
   11.2700    7.3975    0.0000 C   0  0
   10.5400    6.9804    0.0000 C   0  0
    9.8100    7.3975    0.0000 C   0  0
    9.0800    7.3975    0.0000 C   0  0
    8.3500    6.9804    0.0000 C   0  0
    7.6199    7.3975    0.0000 C   0  0
    6.8899    6.9804    0.0000 C   0  0
    6.1599    7.3975    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0540   10.0802    0.0000 C   0  0
   21.3239    9.6621    0.0000 C   0  0
   20.5939   10.0802    0.0000 C   0  0
   19.8639    9.6621    0.0000 C   0  0
   19.1339   10.0802    0.0000 C   0  0
   18.4039   10.0802    0.0000 C   0  0
   17.6739    9.6621    0.0000 C   0  0
   16.9439   10.0802    0.0000 C   0  0
   16.2138   10.0802    0.0000 C   0  0
   15.4838    9.6621    0.0000 C   0  0
   14.7538   10.0802    0.0000 C   0  0
   14.0238   10.0802    0.0000 C   0  0
   13.2938    9.6621    0.0000 C   0  0
   12.5638   10.0802    0.0000 C   0  0
   11.8337   10.0802    0.0000 C   0  0
   11.1037    9.6621    0.0000 C   0  0
   10.3737   10.0802    0.0000 C   0  0
    9.6437    9.6621    0.0000 C   0  0
    8.9137   10.0802    0.0000 C   0  0
    8.1837    9.6621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012471

> <Synonyms>
LMGL03012471

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012471

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25150

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2556    7.4064    0.0000 C   0  0
   21.5284    6.9877    0.0000 C   0  0  1  0  0  0
   20.8015    7.4064    0.0000 C   0  0
   20.0743    6.9877    0.0000 O   0  0
   19.3474    7.4064    0.0000 C   0  0
   19.3474    8.2467    0.0000 O   0  0
   21.1082    6.2607    0.0000 O   0  0
   20.3812    5.8405    0.0000 C   0  0
   20.3812    5.0000    0.0000 O   0  0
   19.6543    6.2607    0.0000 C   0  0
   18.6203    6.9877    0.0000 C   0  0
   22.2556    8.2459    0.0000 O   0  0
   22.8492    8.8397    0.0000 C   0  0
   22.8492    9.6792    0.0000 C   0  0
   23.5764    8.4198    0.0000 O   0  0
   18.9217    5.8405    0.0000 C   0  0
   18.1889    6.2607    0.0000 C   0  0
   17.4562    5.8405    0.0000 C   0  0
   16.7235    6.2607    0.0000 C   0  0
   15.9908    5.8405    0.0000 C   0  0
   15.2581    6.2607    0.0000 C   0  0
   14.5254    5.8405    0.0000 C   0  0
   13.7926    6.2607    0.0000 C   0  0
   13.0599    6.2607    0.0000 C   0  0
   12.3272    5.8405    0.0000 C   0  0
   11.5945    6.2607    0.0000 C   0  0
   10.8618    6.2607    0.0000 C   0  0
   10.1290    5.8405    0.0000 C   0  0
    9.3963    6.2607    0.0000 C   0  0
    8.6636    6.2607    0.0000 C   0  0
    7.9309    5.8405    0.0000 C   0  0
    7.1982    6.2607    0.0000 C   0  0
    6.4654    5.8405    0.0000 C   0  0
    5.7327    6.2607    0.0000 C   0  0
    5.0000    5.8405    0.0000 C   0  0
   17.8877    7.4064    0.0000 C   0  0
   17.1550    6.9877    0.0000 C   0  0
   16.4223    7.4064    0.0000 C   0  0
   15.6896    7.4064    0.0000 C   0  0
   14.9568    6.9877    0.0000 C   0  0
   14.2241    7.4064    0.0000 C   0  0
   13.4914    7.4064    0.0000 C   0  0
   12.7587    6.9877    0.0000 C   0  0
   12.0260    7.4064    0.0000 C   0  0
   11.2932    7.4064    0.0000 C   0  0
   10.5605    6.9877    0.0000 C   0  0
    9.8278    7.4064    0.0000 C   0  0
    9.0951    7.4064    0.0000 C   0  0
    8.3624    6.9877    0.0000 C   0  0
    7.6296    7.4064    0.0000 C   0  0
    6.8969    7.4064    0.0000 C   0  0
    6.1642    6.9877    0.0000 C   0  0
    5.4315    7.4064    0.0000 C   0  0
   22.1171   10.0990    0.0000 C   0  0
   21.3844    9.6793    0.0000 C   0  0
   20.6517   10.0990    0.0000 C   0  0
   19.9190    9.6793    0.0000 C   0  0
   19.1863   10.0990    0.0000 C   0  0
   18.4535   10.0990    0.0000 C   0  0
   17.7208    9.6793    0.0000 C   0  0
   16.9881   10.0990    0.0000 C   0  0
   16.2554   10.0990    0.0000 C   0  0
   15.5227    9.6793    0.0000 C   0  0
   14.7899   10.0990    0.0000 C   0  0
   14.0572   10.0990    0.0000 C   0  0
   13.3245    9.6793    0.0000 C   0  0
   12.5918   10.0990    0.0000 C   0  0
   11.8591   10.0990    0.0000 C   0  0
   11.1263    9.6793    0.0000 C   0  0
   10.3936   10.0990    0.0000 C   0  0
    9.6609    9.6793    0.0000 C   0  0
    8.9282   10.0990    0.0000 C   0  0
    8.1955    9.6793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012472

> <Synonyms>
LMGL03012472

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012472

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25151

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3302    7.3753    0.0000 C   0  0
   21.6123    6.9620    0.0000 C   0  0  1  0  0  0
   20.8948    7.3753    0.0000 C   0  0
   20.1770    6.9620    0.0000 O   0  0
   19.4594    7.3753    0.0000 C   0  0
   19.4594    8.2047    0.0000 O   0  0
   21.1976    6.2444    0.0000 O   0  0
   20.4799    5.8296    0.0000 C   0  0
   20.4799    5.0000    0.0000 O   0  0
   19.7624    6.2444    0.0000 C   0  0
   18.7418    6.9620    0.0000 C   0  0
   22.3302    8.2040    0.0000 O   0  0
   22.9161    8.7901    0.0000 C   0  0
   22.9161    9.6188    0.0000 C   0  0
   23.6338    8.3756    0.0000 O   0  0
   19.0392    5.8296    0.0000 C   0  0
   18.3160    6.2444    0.0000 C   0  0
   17.5927    5.8296    0.0000 C   0  0
   16.8695    6.2444    0.0000 C   0  0
   16.1462    5.8296    0.0000 C   0  0
   15.4229    6.2444    0.0000 C   0  0
   14.6997    5.8296    0.0000 C   0  0
   13.9764    6.2444    0.0000 C   0  0
   13.2532    5.8296    0.0000 C   0  0
   12.5299    6.2444    0.0000 C   0  0
   11.8067    5.8296    0.0000 C   0  0
   11.0834    5.8296    0.0000 C   0  0
   10.3601    6.2444    0.0000 C   0  0
    9.6369    5.8296    0.0000 C   0  0
    8.9136    6.2444    0.0000 C   0  0
    8.1904    5.8296    0.0000 C   0  0
    7.4671    6.2444    0.0000 C   0  0
    6.7439    5.8296    0.0000 C   0  0
    6.0206    6.2444    0.0000 C   0  0
    5.2973    5.8296    0.0000 C   0  0
   18.0186    7.3753    0.0000 C   0  0
   17.2954    6.9620    0.0000 C   0  0
   16.5721    7.3753    0.0000 C   0  0
   15.8489    6.9620    0.0000 C   0  0
   15.1256    7.3753    0.0000 C   0  0
   14.4024    6.9620    0.0000 C   0  0
   13.6791    7.3753    0.0000 C   0  0
   12.9558    6.9620    0.0000 C   0  0
   12.2326    7.3753    0.0000 C   0  0
   11.5093    6.9620    0.0000 C   0  0
   10.7861    7.3753    0.0000 C   0  0
   10.0628    6.9620    0.0000 C   0  0
    9.3395    7.3753    0.0000 C   0  0
    8.6163    6.9620    0.0000 C   0  0
    7.8930    7.3753    0.0000 C   0  0
    7.1698    6.9620    0.0000 C   0  0
    6.4465    7.3753    0.0000 C   0  0
    5.7233    6.9620    0.0000 C   0  0
    5.0000    7.3753    0.0000 C   0  0
   22.1934   10.0332    0.0000 C   0  0
   21.4702    9.6189    0.0000 C   0  0
   20.7469   10.0332    0.0000 C   0  0
   20.0237    9.6189    0.0000 C   0  0
   19.3004   10.0332    0.0000 C   0  0
   18.5772   10.0332    0.0000 C   0  0
   17.8539    9.6189    0.0000 C   0  0
   17.1306   10.0332    0.0000 C   0  0
   16.4074   10.0332    0.0000 C   0  0
   15.6841    9.6189    0.0000 C   0  0
   14.9609   10.0332    0.0000 C   0  0
   14.2376   10.0332    0.0000 C   0  0
   13.5144    9.6189    0.0000 C   0  0
   12.7911   10.0332    0.0000 C   0  0
   12.0678   10.0332    0.0000 C   0  0
   11.3446    9.6189    0.0000 C   0  0
   10.6213   10.0332    0.0000 C   0  0
    9.8981    9.6189    0.0000 C   0  0
    9.1748   10.0332    0.0000 C   0  0
    8.4515    9.6189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012473

> <Synonyms>
LMGL03012473

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012473

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25152

> <Molecular_Formula>
C68H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.92414

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0189    7.3708    0.0000 C   0  0
   22.3024    6.9583    0.0000 C   0  0  1  0  0  0
   21.5863    7.3708    0.0000 C   0  0
   20.8698    6.9583    0.0000 O   0  0
   20.1537    7.3708    0.0000 C   0  0
   20.1537    8.1986    0.0000 O   0  0
   21.8885    6.2420    0.0000 O   0  0
   21.1722    5.8281    0.0000 C   0  0
   21.1722    5.0000    0.0000 O   0  0
   20.4561    6.2420    0.0000 C   0  0
   19.4374    6.9583    0.0000 C   0  0
   23.0189    8.1979    0.0000 O   0  0
   23.6037    8.7828    0.0000 C   0  0
   23.6037    9.6100    0.0000 C   0  0
   24.3201    8.3692    0.0000 O   0  0
   19.7343    5.8281    0.0000 C   0  0
   19.0124    6.2420    0.0000 C   0  0
   18.2905    5.8281    0.0000 C   0  0
   17.5687    6.2420    0.0000 C   0  0
   16.8468    5.8281    0.0000 C   0  0
   16.1249    6.2420    0.0000 C   0  0
   15.4030    5.8281    0.0000 C   0  0
   14.6812    6.2420    0.0000 C   0  0
   13.9593    5.8281    0.0000 C   0  0
   13.2374    6.2420    0.0000 C   0  0
   12.5155    5.8281    0.0000 C   0  0
   11.7936    6.2420    0.0000 C   0  0
   11.0718    5.8281    0.0000 C   0  0
   10.3499    6.2420    0.0000 C   0  0
    9.6280    5.8281    0.0000 C   0  0
    8.9061    6.2420    0.0000 C   0  0
    8.1843    5.8281    0.0000 C   0  0
    7.4624    6.2420    0.0000 C   0  0
    6.7405    5.8281    0.0000 C   0  0
    6.0186    6.2420    0.0000 C   0  0
   18.7156    7.3708    0.0000 C   0  0
   17.9938    6.9583    0.0000 C   0  0
   17.2719    7.3708    0.0000 C   0  0
   16.5500    6.9583    0.0000 C   0  0
   15.8281    7.3708    0.0000 C   0  0
   15.1063    6.9583    0.0000 C   0  0
   14.3844    7.3708    0.0000 C   0  0
   13.6625    6.9583    0.0000 C   0  0
   12.9406    7.3708    0.0000 C   0  0
   12.2188    6.9583    0.0000 C   0  0
   11.4969    7.3708    0.0000 C   0  0
   10.7750    6.9583    0.0000 C   0  0
   10.0531    7.3708    0.0000 C   0  0
    9.3313    6.9583    0.0000 C   0  0
    8.6094    7.3708    0.0000 C   0  0
    7.8875    6.9583    0.0000 C   0  0
    7.1656    7.3708    0.0000 C   0  0
    6.4438    6.9583    0.0000 C   0  0
    5.7219    7.3708    0.0000 C   0  0
    5.0000    6.9583    0.0000 C   0  0
   22.8825   10.0236    0.0000 C   0  0
   22.1606    9.6101    0.0000 C   0  0
   21.4387   10.0236    0.0000 C   0  0
   20.7168    9.6101    0.0000 C   0  0
   19.9950   10.0236    0.0000 C   0  0
   19.2731   10.0236    0.0000 C   0  0
   18.5512    9.6101    0.0000 C   0  0
   17.8293   10.0236    0.0000 C   0  0
   17.1075   10.0236    0.0000 C   0  0
   16.3856    9.6101    0.0000 C   0  0
   15.6637   10.0236    0.0000 C   0  0
   14.9418   10.0236    0.0000 C   0  0
   14.2200    9.6101    0.0000 C   0  0
   13.4981   10.0236    0.0000 C   0  0
   12.7762   10.0236    0.0000 C   0  0
   12.0543    9.6101    0.0000 C   0  0
   11.3325   10.0236    0.0000 C   0  0
   10.6106    9.6101    0.0000 C   0  0
    9.8887   10.0236    0.0000 C   0  0
    9.1668    9.6101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012474

> <Synonyms>
LMGL03012474

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012474

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25153

> <Molecular_Formula>
C69H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.95544

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2244    7.4020    0.0000 C   0  0
   21.4985    6.9841    0.0000 C   0  0  1  0  0  0
   20.7729    7.4020    0.0000 C   0  0
   20.0470    6.9841    0.0000 O   0  0
   19.3214    7.4020    0.0000 C   0  0
   19.3214    8.2408    0.0000 O   0  0
   21.0791    6.2584    0.0000 O   0  0
   20.3534    5.8390    0.0000 C   0  0
   20.3534    5.0000    0.0000 O   0  0
   19.6278    6.2584    0.0000 C   0  0
   18.5957    6.9841    0.0000 C   0  0
   22.2244    8.2401    0.0000 O   0  0
   22.8170    8.8327    0.0000 C   0  0
   22.8170    9.6708    0.0000 C   0  0
   23.5428    8.4136    0.0000 O   0  0
   18.8965    5.8390    0.0000 C   0  0
   18.1651    6.2584    0.0000 C   0  0
   17.4337    5.8390    0.0000 C   0  0
   16.7023    6.2584    0.0000 C   0  0
   15.9709    5.8390    0.0000 C   0  0
   15.2395    5.8390    0.0000 C   0  0
   14.5081    6.2584    0.0000 C   0  0
   13.7767    5.8390    0.0000 C   0  0
   13.0453    5.8390    0.0000 C   0  0
   12.3139    6.2584    0.0000 C   0  0
   11.5825    5.8390    0.0000 C   0  0
   10.8511    5.8390    0.0000 C   0  0
   10.1198    6.2584    0.0000 C   0  0
    9.3884    5.8390    0.0000 C   0  0
    8.6570    5.8390    0.0000 C   0  0
    7.9256    6.2584    0.0000 C   0  0
    7.1942    5.8390    0.0000 C   0  0
    6.4628    5.8390    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8390    0.0000 C   0  0
   17.8644    7.4020    0.0000 C   0  0
   17.1330    6.9841    0.0000 C   0  0
   16.4016    7.4020    0.0000 C   0  0
   15.6702    6.9841    0.0000 C   0  0
   14.9388    7.4020    0.0000 C   0  0
   14.2074    6.9841    0.0000 C   0  0
   13.4760    7.4020    0.0000 C   0  0
   12.7446    6.9841    0.0000 C   0  0
   12.0133    7.4020    0.0000 C   0  0
   11.2819    7.4020    0.0000 C   0  0
   10.5505    6.9841    0.0000 C   0  0
    9.8191    7.4020    0.0000 C   0  0
    9.0877    6.9841    0.0000 C   0  0
    8.3563    7.4020    0.0000 C   0  0
    7.6249    6.9841    0.0000 C   0  0
    6.8935    7.4020    0.0000 C   0  0
    6.1621    6.9841    0.0000 C   0  0
    5.4307    7.4020    0.0000 C   0  0
   22.0862   10.0898    0.0000 C   0  0
   21.3548    9.6709    0.0000 C   0  0
   20.6234   10.0898    0.0000 C   0  0
   19.8920    9.6709    0.0000 C   0  0
   19.1606   10.0898    0.0000 C   0  0
   18.4292   10.0898    0.0000 C   0  0
   17.6978    9.6709    0.0000 C   0  0
   16.9664   10.0898    0.0000 C   0  0
   16.2350   10.0898    0.0000 C   0  0
   15.5036    9.6709    0.0000 C   0  0
   14.7722   10.0898    0.0000 C   0  0
   14.0408   10.0898    0.0000 C   0  0
   13.3094    9.6709    0.0000 C   0  0
   12.5781   10.0898    0.0000 C   0  0
   11.8467   10.0898    0.0000 C   0  0
   11.1153    9.6709    0.0000 C   0  0
   10.3839   10.0898    0.0000 C   0  0
    9.6525   10.0898    0.0000 C   0  0
    8.9211    9.6709    0.0000 C   0  0
    8.1897   10.0898    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012475

> <Synonyms>
LMGL03012475

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012475

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25154

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2242    7.4020    0.0000 C   0  0
   21.4983    6.9841    0.0000 C   0  0  1  0  0  0
   20.7727    7.4020    0.0000 C   0  0
   20.0468    6.9841    0.0000 O   0  0
   19.3212    7.4020    0.0000 C   0  0
   19.3212    8.2407    0.0000 O   0  0
   21.0789    6.2584    0.0000 O   0  0
   20.3532    5.8390    0.0000 C   0  0
   20.3532    5.0000    0.0000 O   0  0
   19.6276    6.2584    0.0000 C   0  0
   18.5955    6.9841    0.0000 C   0  0
   22.2242    8.2400    0.0000 O   0  0
   22.8167    8.8327    0.0000 C   0  0
   22.8167    9.6707    0.0000 C   0  0
   23.5425    8.4135    0.0000 O   0  0
   18.8963    5.8390    0.0000 C   0  0
   18.1649    6.2584    0.0000 C   0  0
   17.4335    5.8390    0.0000 C   0  0
   16.7022    6.2584    0.0000 C   0  0
   15.9708    5.8390    0.0000 C   0  0
   15.2394    5.8390    0.0000 C   0  0
   14.5080    6.2584    0.0000 C   0  0
   13.7766    5.8390    0.0000 C   0  0
   13.0452    5.8390    0.0000 C   0  0
   12.3138    6.2584    0.0000 C   0  0
   11.5825    5.8390    0.0000 C   0  0
   10.8511    5.8390    0.0000 C   0  0
   10.1197    6.2584    0.0000 C   0  0
    9.3883    5.8390    0.0000 C   0  0
    8.6569    5.8390    0.0000 C   0  0
    7.9255    6.2584    0.0000 C   0  0
    7.1942    5.8390    0.0000 C   0  0
    6.4628    6.2584    0.0000 C   0  0
    5.7314    5.8390    0.0000 C   0  0
    5.0000    6.2584    0.0000 C   0  0
   17.8642    7.4020    0.0000 C   0  0
   17.1329    6.9841    0.0000 C   0  0
   16.4015    7.4020    0.0000 C   0  0
   15.6701    6.9841    0.0000 C   0  0
   14.9387    7.4020    0.0000 C   0  0
   14.2073    6.9841    0.0000 C   0  0
   13.4759    7.4020    0.0000 C   0  0
   12.7445    6.9841    0.0000 C   0  0
   12.0132    7.4020    0.0000 C   0  0
   11.2818    7.4020    0.0000 C   0  0
   10.5504    6.9841    0.0000 C   0  0
    9.8190    7.4020    0.0000 C   0  0
    9.0876    7.4020    0.0000 C   0  0
    8.3562    6.9841    0.0000 C   0  0
    7.6249    7.4020    0.0000 C   0  0
    6.8935    6.9841    0.0000 C   0  0
    6.1621    7.4020    0.0000 C   0  0
    5.4307    6.9841    0.0000 C   0  0
   22.0860   10.0897    0.0000 C   0  0
   21.3546    9.6708    0.0000 C   0  0
   20.6232   10.0897    0.0000 C   0  0
   19.8918    9.6708    0.0000 C   0  0
   19.1604   10.0897    0.0000 C   0  0
   18.4290   10.0897    0.0000 C   0  0
   17.6976    9.6708    0.0000 C   0  0
   16.9663   10.0897    0.0000 C   0  0
   16.2349   10.0897    0.0000 C   0  0
   15.5035    9.6708    0.0000 C   0  0
   14.7721   10.0897    0.0000 C   0  0
   14.0407   10.0897    0.0000 C   0  0
   13.3093    9.6708    0.0000 C   0  0
   12.5780   10.0897    0.0000 C   0  0
   11.8466   10.0897    0.0000 C   0  0
   11.1152    9.6708    0.0000 C   0  0
   10.3838   10.0897    0.0000 C   0  0
    9.6524   10.0897    0.0000 C   0  0
    8.9210    9.6708    0.0000 C   0  0
    8.1896   10.0897    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012476

> <Synonyms>
LMGL03012476

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012476

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25155

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1921    7.3975    0.0000 C   0  0
   21.4675    6.9804    0.0000 C   0  0  1  0  0  0
   20.7433    7.3975    0.0000 C   0  0
   20.0188    6.9804    0.0000 O   0  0
   19.2945    7.3975    0.0000 C   0  0
   19.2945    8.2347    0.0000 O   0  0
   21.0489    6.2560    0.0000 O   0  0
   20.3246    5.8374    0.0000 C   0  0
   20.3246    5.0000    0.0000 O   0  0
   19.6003    6.2560    0.0000 C   0  0
   18.5702    6.9804    0.0000 C   0  0
   22.1921    8.2340    0.0000 O   0  0
   22.7835    8.8255    0.0000 C   0  0
   22.7835    9.6620    0.0000 C   0  0
   23.5080    8.4072    0.0000 O   0  0
   18.8704    5.8374    0.0000 C   0  0
   18.1404    6.2560    0.0000 C   0  0
   17.4104    5.8374    0.0000 C   0  0
   16.6803    6.2560    0.0000 C   0  0
   15.9503    5.8374    0.0000 C   0  0
   15.2203    6.2560    0.0000 C   0  0
   14.4903    5.8374    0.0000 C   0  0
   13.7603    6.2560    0.0000 C   0  0
   13.0302    5.8374    0.0000 C   0  0
   12.3002    6.2560    0.0000 C   0  0
   11.5702    5.8374    0.0000 C   0  0
   10.8402    5.8374    0.0000 C   0  0
   10.1101    6.2560    0.0000 C   0  0
    9.3801    5.8374    0.0000 C   0  0
    8.6501    5.8374    0.0000 C   0  0
    7.9201    6.2560    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4600    6.2560    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2560    0.0000 C   0  0
   17.8403    7.3975    0.0000 C   0  0
   17.1102    6.9804    0.0000 C   0  0
   16.3802    7.3975    0.0000 C   0  0
   15.6502    6.9804    0.0000 C   0  0
   14.9202    7.3975    0.0000 C   0  0
   14.1902    6.9804    0.0000 C   0  0
   13.4601    6.9804    0.0000 C   0  0
   12.7301    7.3975    0.0000 C   0  0
   12.0001    6.9804    0.0000 C   0  0
   11.2701    6.9804    0.0000 C   0  0
   10.5400    7.3975    0.0000 C   0  0
    9.8100    6.9804    0.0000 C   0  0
    9.0800    6.9804    0.0000 C   0  0
    8.3500    7.3975    0.0000 C   0  0
    7.6200    6.9804    0.0000 C   0  0
    6.8899    7.3975    0.0000 C   0  0
    6.1599    6.9804    0.0000 C   0  0
    5.4299    7.3975    0.0000 C   0  0
   22.0541   10.0802    0.0000 C   0  0
   21.3241    9.6621    0.0000 C   0  0
   20.5941   10.0802    0.0000 C   0  0
   19.8640    9.6621    0.0000 C   0  0
   19.1340   10.0802    0.0000 C   0  0
   18.4040   10.0802    0.0000 C   0  0
   17.6740    9.6621    0.0000 C   0  0
   16.9440   10.0802    0.0000 C   0  0
   16.2139   10.0802    0.0000 C   0  0
   15.4839    9.6621    0.0000 C   0  0
   14.7539   10.0802    0.0000 C   0  0
   14.0239   10.0802    0.0000 C   0  0
   13.2938    9.6621    0.0000 C   0  0
   12.5638   10.0802    0.0000 C   0  0
   11.8338   10.0802    0.0000 C   0  0
   11.1038    9.6621    0.0000 C   0  0
   10.3738   10.0802    0.0000 C   0  0
    9.6437   10.0802    0.0000 C   0  0
    8.9137    9.6621    0.0000 C   0  0
    8.1837   10.0802    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012477

> <Synonyms>
LMGL03012477

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012477

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25156

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2558    7.4064    0.0000 C   0  0
   21.5286    6.9877    0.0000 C   0  0  1  0  0  0
   20.8016    7.4064    0.0000 C   0  0
   20.0744    6.9877    0.0000 O   0  0
   19.3475    7.4064    0.0000 C   0  0
   19.3475    8.2467    0.0000 O   0  0
   21.1084    6.2607    0.0000 O   0  0
   20.3813    5.8405    0.0000 C   0  0
   20.3813    5.0000    0.0000 O   0  0
   19.6544    6.2607    0.0000 C   0  0
   18.6204    6.9877    0.0000 C   0  0
   22.2558    8.2460    0.0000 O   0  0
   22.8494    8.8397    0.0000 C   0  0
   22.8494    9.6793    0.0000 C   0  0
   23.5765    8.4198    0.0000 O   0  0
   18.9218    5.8405    0.0000 C   0  0
   18.1891    6.2607    0.0000 C   0  0
   17.4563    5.8405    0.0000 C   0  0
   16.7236    6.2607    0.0000 C   0  0
   15.9909    5.8405    0.0000 C   0  0
   15.2582    6.2607    0.0000 C   0  0
   14.5254    5.8405    0.0000 C   0  0
   13.7927    6.2607    0.0000 C   0  0
   13.0600    6.2607    0.0000 C   0  0
   12.3273    5.8405    0.0000 C   0  0
   11.5945    6.2607    0.0000 C   0  0
   10.8618    6.2607    0.0000 C   0  0
   10.1291    5.8405    0.0000 C   0  0
    9.3964    6.2607    0.0000 C   0  0
    8.6636    6.2607    0.0000 C   0  0
    7.9309    5.8405    0.0000 C   0  0
    7.1982    6.2607    0.0000 C   0  0
    6.4655    5.8405    0.0000 C   0  0
    5.7327    6.2607    0.0000 C   0  0
    5.0000    5.8405    0.0000 C   0  0
   17.8878    7.4064    0.0000 C   0  0
   17.1551    6.9877    0.0000 C   0  0
   16.4224    7.4064    0.0000 C   0  0
   15.6896    7.4064    0.0000 C   0  0
   14.9569    6.9877    0.0000 C   0  0
   14.2242    7.4064    0.0000 C   0  0
   13.4915    7.4064    0.0000 C   0  0
   12.7587    6.9877    0.0000 C   0  0
   12.0260    7.4064    0.0000 C   0  0
   11.2933    7.4064    0.0000 C   0  0
   10.5606    6.9877    0.0000 C   0  0
    9.8278    7.4064    0.0000 C   0  0
    9.0951    7.4064    0.0000 C   0  0
    8.3624    6.9877    0.0000 C   0  0
    7.6297    7.4064    0.0000 C   0  0
    6.8969    6.9877    0.0000 C   0  0
    6.1642    7.4064    0.0000 C   0  0
    5.4315    6.9877    0.0000 C   0  0
   22.1173   10.0991    0.0000 C   0  0
   21.3846    9.6794    0.0000 C   0  0
   20.6518   10.0991    0.0000 C   0  0
   19.9191    9.6794    0.0000 C   0  0
   19.1864   10.0991    0.0000 C   0  0
   18.4537   10.0991    0.0000 C   0  0
   17.7209    9.6794    0.0000 C   0  0
   16.9882   10.0991    0.0000 C   0  0
   16.2555   10.0991    0.0000 C   0  0
   15.5228    9.6794    0.0000 C   0  0
   14.7900   10.0991    0.0000 C   0  0
   14.0573   10.0991    0.0000 C   0  0
   13.3246    9.6794    0.0000 C   0  0
   12.5918   10.0991    0.0000 C   0  0
   11.8591   10.0991    0.0000 C   0  0
   11.1264    9.6794    0.0000 C   0  0
   10.3937   10.0991    0.0000 C   0  0
    9.6609   10.0991    0.0000 C   0  0
    8.9282    9.6794    0.0000 C   0  0
    8.1955   10.0991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012478

> <Synonyms>
LMGL03012478

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012478

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25157

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2236    7.4019    0.0000 C   0  0
   21.4977    6.9840    0.0000 C   0  0  1  0  0  0
   20.7721    7.4019    0.0000 C   0  0
   20.0462    6.9840    0.0000 O   0  0
   19.3207    7.4019    0.0000 C   0  0
   19.3207    8.2406    0.0000 O   0  0
   21.0783    6.2583    0.0000 O   0  0
   20.3526    5.8389    0.0000 C   0  0
   20.3526    5.0000    0.0000 O   0  0
   19.6270    6.2583    0.0000 C   0  0
   18.5950    6.9840    0.0000 C   0  0
   22.2236    8.2399    0.0000 O   0  0
   22.8161    8.8325    0.0000 C   0  0
   22.8161    9.6705    0.0000 C   0  0
   23.5418    8.4134    0.0000 O   0  0
   18.8958    5.8389    0.0000 C   0  0
   18.1644    6.2583    0.0000 C   0  0
   17.4331    5.8389    0.0000 C   0  0
   16.7017    6.2583    0.0000 C   0  0
   15.9704    5.8389    0.0000 C   0  0
   15.2390    6.2583    0.0000 C   0  0
   14.5076    5.8389    0.0000 C   0  0
   13.7763    6.2583    0.0000 C   0  0
   13.0449    5.8389    0.0000 C   0  0
   12.3136    6.2583    0.0000 C   0  0
   11.5822    5.8389    0.0000 C   0  0
   10.8509    5.8389    0.0000 C   0  0
   10.1195    6.2583    0.0000 C   0  0
    9.3881    5.8389    0.0000 C   0  0
    8.6568    6.2583    0.0000 C   0  0
    7.9254    5.8389    0.0000 C   0  0
    7.1941    6.2583    0.0000 C   0  0
    6.4627    5.8389    0.0000 C   0  0
    5.7314    6.2583    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   17.8638    7.4019    0.0000 C   0  0
   17.1324    6.9840    0.0000 C   0  0
   16.4010    7.4019    0.0000 C   0  0
   15.6697    7.4019    0.0000 C   0  0
   14.9383    6.9840    0.0000 C   0  0
   14.2070    7.4019    0.0000 C   0  0
   13.4756    7.4019    0.0000 C   0  0
   12.7443    6.9840    0.0000 C   0  0
   12.0129    7.4019    0.0000 C   0  0
   11.2815    7.4019    0.0000 C   0  0
   10.5502    6.9840    0.0000 C   0  0
    9.8188    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3561    6.9840    0.0000 C   0  0
    7.6248    7.4019    0.0000 C   0  0
    6.8934    7.4019    0.0000 C   0  0
    6.1620    6.9840    0.0000 C   0  0
    5.4307    7.4019    0.0000 C   0  0
   22.0853   10.0895    0.0000 C   0  0
   21.3540    9.6706    0.0000 C   0  0
   20.6226   10.0895    0.0000 C   0  0
   19.8912    9.6706    0.0000 C   0  0
   19.1599   10.0895    0.0000 C   0  0
   18.4285   10.0895    0.0000 C   0  0
   17.6972    9.6706    0.0000 C   0  0
   16.9658   10.0895    0.0000 C   0  0
   16.2345   10.0895    0.0000 C   0  0
   15.5031    9.6706    0.0000 C   0  0
   14.7717   10.0895    0.0000 C   0  0
   14.0404   10.0895    0.0000 C   0  0
   13.3090    9.6706    0.0000 C   0  0
   12.5777   10.0895    0.0000 C   0  0
   11.8463   10.0895    0.0000 C   0  0
   11.1150    9.6706    0.0000 C   0  0
   10.3836   10.0895    0.0000 C   0  0
    9.6522   10.0895    0.0000 C   0  0
    8.9209    9.6706    0.0000 C   0  0
    8.1895   10.0895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012479

> <Synonyms>
LMGL03012479

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012479

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25158

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3301    7.3753    0.0000 C   0  0
   21.6123    6.9620    0.0000 C   0  0  1  0  0  0
   20.8947    7.3753    0.0000 C   0  0
   20.1769    6.9620    0.0000 O   0  0
   19.4594    7.3753    0.0000 C   0  0
   19.4594    8.2047    0.0000 O   0  0
   21.1975    6.2444    0.0000 O   0  0
   20.4799    5.8296    0.0000 C   0  0
   20.4799    5.0000    0.0000 O   0  0
   19.7623    6.2444    0.0000 C   0  0
   18.7417    6.9620    0.0000 C   0  0
   22.3301    8.2040    0.0000 O   0  0
   22.9160    8.7901    0.0000 C   0  0
   22.9160    9.6188    0.0000 C   0  0
   23.6338    8.3756    0.0000 O   0  0
   19.0392    5.8296    0.0000 C   0  0
   18.3159    6.2444    0.0000 C   0  0
   17.5927    5.8296    0.0000 C   0  0
   16.8694    6.2444    0.0000 C   0  0
   16.1462    5.8296    0.0000 C   0  0
   15.4229    6.2444    0.0000 C   0  0
   14.6996    5.8296    0.0000 C   0  0
   13.9764    6.2444    0.0000 C   0  0
   13.2531    5.8296    0.0000 C   0  0
   12.5299    6.2444    0.0000 C   0  0
   11.8066    5.8296    0.0000 C   0  0
   11.0834    6.2444    0.0000 C   0  0
   10.3601    5.8296    0.0000 C   0  0
    9.6369    6.2444    0.0000 C   0  0
    8.9136    5.8296    0.0000 C   0  0
    8.1904    6.2444    0.0000 C   0  0
    7.4671    5.8296    0.0000 C   0  0
    6.7438    6.2444    0.0000 C   0  0
    6.0206    5.8296    0.0000 C   0  0
    5.2973    6.2444    0.0000 C   0  0
   18.0186    7.3753    0.0000 C   0  0
   17.2953    6.9620    0.0000 C   0  0
   16.5721    7.3753    0.0000 C   0  0
   15.8488    6.9620    0.0000 C   0  0
   15.1256    7.3753    0.0000 C   0  0
   14.4023    6.9620    0.0000 C   0  0
   13.6791    7.3753    0.0000 C   0  0
   12.9558    6.9620    0.0000 C   0  0
   12.2325    7.3753    0.0000 C   0  0
   11.5093    6.9620    0.0000 C   0  0
   10.7860    7.3753    0.0000 C   0  0
   10.0628    6.9620    0.0000 C   0  0
    9.3395    7.3753    0.0000 C   0  0
    8.6163    6.9620    0.0000 C   0  0
    7.8930    7.3753    0.0000 C   0  0
    7.1698    6.9620    0.0000 C   0  0
    6.4465    7.3753    0.0000 C   0  0
    5.7233    6.9620    0.0000 C   0  0
    5.0000    7.3753    0.0000 C   0  0
   22.1934   10.0331    0.0000 C   0  0
   21.4701    9.6189    0.0000 C   0  0
   20.7469   10.0331    0.0000 C   0  0
   20.0236    9.6189    0.0000 C   0  0
   19.3004   10.0331    0.0000 C   0  0
   18.5771   10.0331    0.0000 C   0  0
   17.8538    9.6189    0.0000 C   0  0
   17.1306   10.0331    0.0000 C   0  0
   16.4073   10.0331    0.0000 C   0  0
   15.6841    9.6189    0.0000 C   0  0
   14.9608   10.0331    0.0000 C   0  0
   14.2376   10.0331    0.0000 C   0  0
   13.5143    9.6189    0.0000 C   0  0
   12.7911   10.0331    0.0000 C   0  0
   12.0678   10.0331    0.0000 C   0  0
   11.3446    9.6189    0.0000 C   0  0
   10.6213   10.0331    0.0000 C   0  0
    9.8980   10.0331    0.0000 C   0  0
    9.1748    9.6189    0.0000 C   0  0
    8.4515   10.0331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012480

> <Synonyms>
LMGL03012480

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012480

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25159

> <Molecular_Formula>
C68H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.92414

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   22.2621    7.4073    0.0000 C   0  0
   21.5346    6.9884    0.0000 C   0  0  1  0  0  0
   20.8074    7.4073    0.0000 C   0  0
   20.0799    6.9884    0.0000 O   0  0
   19.3527    7.4073    0.0000 C   0  0
   19.3527    8.2479    0.0000 O   0  0
   21.1142    6.2612    0.0000 O   0  0
   20.3869    5.8408    0.0000 C   0  0
   20.3869    5.0000    0.0000 O   0  0
   19.6598    6.2612    0.0000 C   0  0
   18.6254    6.9884    0.0000 C   0  0
   22.2621    8.2472    0.0000 O   0  0
   22.8559    8.8411    0.0000 C   0  0
   22.8559    9.6810    0.0000 C   0  0
   23.5833    8.4210    0.0000 O   0  0
   18.9269    5.8408    0.0000 C   0  0
   18.1939    6.2612    0.0000 C   0  0
   17.4609    6.2612    0.0000 C   0  0
   16.7279    5.8408    0.0000 C   0  0
   15.9949    6.2612    0.0000 C   0  0
   15.2619    6.2612    0.0000 C   0  0
   14.5289    5.8408    0.0000 C   0  0
   13.7959    6.2612    0.0000 C   0  0
   13.0629    6.2612    0.0000 C   0  0
   12.3299    5.8408    0.0000 C   0  0
   11.5969    6.2612    0.0000 C   0  0
   10.8639    6.2612    0.0000 C   0  0
   10.1310    5.8408    0.0000 C   0  0
    9.3980    6.2612    0.0000 C   0  0
    8.6650    6.2612    0.0000 C   0  0
    7.9320    5.8408    0.0000 C   0  0
    7.1990    6.2612    0.0000 C   0  0
    6.4660    6.2612    0.0000 C   0  0
    5.7330    5.8408    0.0000 C   0  0
    5.0000    6.2612    0.0000 C   0  0
   17.8925    7.4073    0.0000 C   0  0
   17.1595    6.9884    0.0000 C   0  0
   16.4265    7.4073    0.0000 C   0  0
   15.6936    6.9884    0.0000 C   0  0
   14.9606    7.4073    0.0000 C   0  0
   14.2276    6.9884    0.0000 C   0  0
   13.4946    7.4073    0.0000 C   0  0
   12.7616    6.9884    0.0000 C   0  0
   12.0286    7.4073    0.0000 C   0  0
   11.2956    6.9884    0.0000 C   0  0
   10.5626    7.4073    0.0000 C   0  0
    9.8296    6.9884    0.0000 C   0  0
    9.0966    7.4073    0.0000 C   0  0
    8.3636    6.9884    0.0000 C   0  0
    7.6306    7.4073    0.0000 C   0  0
    6.8976    6.9884    0.0000 C   0  0
    6.1646    7.4073    0.0000 C   0  0
   22.1235   10.1009    0.0000 C   0  0
   21.3905    9.6811    0.0000 C   0  0
   20.6575    9.6811    0.0000 C   0  0
   19.9246   10.1009    0.0000 C   0  0
   19.1916    9.6811    0.0000 C   0  0
   18.4586    9.6811    0.0000 C   0  0
   17.7256   10.1009    0.0000 C   0  0
   16.9926    9.6811    0.0000 C   0  0
   16.2596    9.6811    0.0000 C   0  0
   15.5266   10.1009    0.0000 C   0  0
   14.7936    9.6811    0.0000 C   0  0
   14.0606    9.6811    0.0000 C   0  0
   13.3276   10.1009    0.0000 C   0  0
   12.5946    9.6811    0.0000 C   0  0
   11.8616    9.6811    0.0000 C   0  0
   11.1286   10.1009    0.0000 C   0  0
   10.3956    9.6811    0.0000 C   0  0
    9.6626    9.6811    0.0000 C   0  0
    8.9297   10.1009    0.0000 C   0  0
    8.1967    9.6811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012481

> <Synonyms>
LMGL03012481

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012481

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25160

> <Molecular_Formula>
C66H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2246    7.4020    0.0000 C   0  0
   21.4987    6.9841    0.0000 C   0  0  1  0  0  0
   20.7730    7.4020    0.0000 C   0  0
   20.0471    6.9841    0.0000 O   0  0
   19.3215    7.4020    0.0000 C   0  0
   19.3215    8.2408    0.0000 O   0  0
   21.0792    6.2584    0.0000 O   0  0
   20.3535    5.8390    0.0000 C   0  0
   20.3535    5.0000    0.0000 O   0  0
   19.6279    6.2584    0.0000 C   0  0
   18.5958    6.9841    0.0000 C   0  0
   22.2246    8.2401    0.0000 O   0  0
   22.8171    8.8327    0.0000 C   0  0
   22.8171    9.6708    0.0000 C   0  0
   23.5429    8.4136    0.0000 O   0  0
   18.8966    5.8390    0.0000 C   0  0
   18.1652    6.2584    0.0000 C   0  0
   17.4338    5.8390    0.0000 C   0  0
   16.7024    6.2584    0.0000 C   0  0
   15.9710    5.8390    0.0000 C   0  0
   15.2396    5.8390    0.0000 C   0  0
   14.5082    6.2584    0.0000 C   0  0
   13.7768    5.8390    0.0000 C   0  0
   13.0454    5.8390    0.0000 C   0  0
   12.3140    6.2584    0.0000 C   0  0
   11.5826    5.8390    0.0000 C   0  0
   10.8512    5.8390    0.0000 C   0  0
   10.1198    6.2584    0.0000 C   0  0
    9.3884    5.8390    0.0000 C   0  0
    8.6570    5.8390    0.0000 C   0  0
    7.9256    6.2584    0.0000 C   0  0
    7.1942    5.8390    0.0000 C   0  0
    6.4628    5.8390    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8390    0.0000 C   0  0
   17.8645    7.4020    0.0000 C   0  0
   17.1331    6.9841    0.0000 C   0  0
   16.4017    7.4020    0.0000 C   0  0
   15.6703    6.9841    0.0000 C   0  0
   14.9389    7.4020    0.0000 C   0  0
   14.2075    6.9841    0.0000 C   0  0
   13.4761    7.4020    0.0000 C   0  0
   12.7447    6.9841    0.0000 C   0  0
   12.0133    7.4020    0.0000 C   0  0
   11.2819    6.9841    0.0000 C   0  0
   10.5505    7.4020    0.0000 C   0  0
    9.8191    6.9841    0.0000 C   0  0
    9.0877    7.4020    0.0000 C   0  0
    8.3563    6.9841    0.0000 C   0  0
    7.6249    7.4020    0.0000 C   0  0
    6.8935    6.9841    0.0000 C   0  0
    6.1621    7.4020    0.0000 C   0  0
    5.4307    6.9841    0.0000 C   0  0
   22.0863   10.0898    0.0000 C   0  0
   21.3549    9.6709    0.0000 C   0  0
   20.6235    9.6709    0.0000 C   0  0
   19.8921   10.0898    0.0000 C   0  0
   19.1607    9.6709    0.0000 C   0  0
   18.4293    9.6709    0.0000 C   0  0
   17.6979   10.0898    0.0000 C   0  0
   16.9665    9.6709    0.0000 C   0  0
   16.2351    9.6709    0.0000 C   0  0
   15.5037   10.0898    0.0000 C   0  0
   14.7723    9.6709    0.0000 C   0  0
   14.0409    9.6709    0.0000 C   0  0
   13.3095   10.0898    0.0000 C   0  0
   12.5781    9.6709    0.0000 C   0  0
   11.8467    9.6709    0.0000 C   0  0
   11.1153   10.0898    0.0000 C   0  0
   10.3839    9.6709    0.0000 C   0  0
    9.6525    9.6709    0.0000 C   0  0
    8.9211   10.0898    0.0000 C   0  0
    8.1897    9.6709    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012482

> <Synonyms>
LMGL03012482

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012482

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25161

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2243    7.4020    0.0000 C   0  0
   21.4984    6.9841    0.0000 C   0  0  1  0  0  0
   20.7728    7.4020    0.0000 C   0  0
   20.0469    6.9841    0.0000 O   0  0
   19.3213    7.4020    0.0000 C   0  0
   19.3213    8.2408    0.0000 O   0  0
   21.0790    6.2584    0.0000 O   0  0
   20.3533    5.8390    0.0000 C   0  0
   20.3533    5.0000    0.0000 O   0  0
   19.6277    6.2584    0.0000 C   0  0
   18.5956    6.9841    0.0000 C   0  0
   22.2243    8.2401    0.0000 O   0  0
   22.8169    8.8327    0.0000 C   0  0
   22.8169    9.6707    0.0000 C   0  0
   23.5427    8.4136    0.0000 O   0  0
   18.8964    5.8390    0.0000 C   0  0
   18.1650    6.2584    0.0000 C   0  0
   17.4336    5.8390    0.0000 C   0  0
   16.7022    6.2584    0.0000 C   0  0
   15.9709    5.8390    0.0000 C   0  0
   15.2395    5.8390    0.0000 C   0  0
   14.5081    6.2584    0.0000 C   0  0
   13.7767    5.8390    0.0000 C   0  0
   13.0453    5.8390    0.0000 C   0  0
   12.3139    6.2584    0.0000 C   0  0
   11.5825    5.8390    0.0000 C   0  0
   10.8511    5.8390    0.0000 C   0  0
   10.1197    6.2584    0.0000 C   0  0
    9.3883    5.8390    0.0000 C   0  0
    8.6570    5.8390    0.0000 C   0  0
    7.9256    6.2584    0.0000 C   0  0
    7.1942    5.8390    0.0000 C   0  0
    6.4628    6.2584    0.0000 C   0  0
    5.7314    5.8390    0.0000 C   0  0
    5.0000    6.2584    0.0000 C   0  0
   17.8643    7.4020    0.0000 C   0  0
   17.1330    6.9841    0.0000 C   0  0
   16.4016    7.4020    0.0000 C   0  0
   15.6702    6.9841    0.0000 C   0  0
   14.9388    7.4020    0.0000 C   0  0
   14.2074    6.9841    0.0000 C   0  0
   13.4760    7.4020    0.0000 C   0  0
   12.7446    6.9841    0.0000 C   0  0
   12.0132    7.4020    0.0000 C   0  0
   11.2818    7.4020    0.0000 C   0  0
   10.5504    6.9841    0.0000 C   0  0
    9.8191    7.4020    0.0000 C   0  0
    9.0877    6.9841    0.0000 C   0  0
    8.3563    7.4020    0.0000 C   0  0
    7.6249    6.9841    0.0000 C   0  0
    6.8935    7.4020    0.0000 C   0  0
    6.1621    6.9841    0.0000 C   0  0
    5.4307    7.4020    0.0000 C   0  0
   22.0861   10.0898    0.0000 C   0  0
   21.3547    9.6708    0.0000 C   0  0
   20.6233    9.6708    0.0000 C   0  0
   19.8919   10.0898    0.0000 C   0  0
   19.1605    9.6708    0.0000 C   0  0
   18.4291    9.6708    0.0000 C   0  0
   17.6978   10.0898    0.0000 C   0  0
   16.9664    9.6708    0.0000 C   0  0
   16.2350    9.6708    0.0000 C   0  0
   15.5036   10.0898    0.0000 C   0  0
   14.7722    9.6708    0.0000 C   0  0
   14.0408    9.6708    0.0000 C   0  0
   13.3094   10.0898    0.0000 C   0  0
   12.5780    9.6708    0.0000 C   0  0
   11.8466    9.6708    0.0000 C   0  0
   11.1152   10.0898    0.0000 C   0  0
   10.3838    9.6708    0.0000 C   0  0
    9.6525    9.6708    0.0000 C   0  0
    8.9211   10.0898    0.0000 C   0  0
    8.1897    9.6708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012483

> <Synonyms>
LMGL03012483

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012483

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25162

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.1922    7.3975    0.0000 C   0  0
   21.4677    6.9804    0.0000 C   0  0  1  0  0  0
   20.7434    7.3975    0.0000 C   0  0
   20.0189    6.9804    0.0000 O   0  0
   19.2946    7.3975    0.0000 C   0  0
   19.2946    8.2347    0.0000 O   0  0
   21.0490    6.2561    0.0000 O   0  0
   20.3247    5.8374    0.0000 C   0  0
   20.3247    5.0000    0.0000 O   0  0
   19.6004    6.2561    0.0000 C   0  0
   18.5703    6.9804    0.0000 C   0  0
   22.1922    8.2340    0.0000 O   0  0
   22.7837    8.8255    0.0000 C   0  0
   22.7837    9.6620    0.0000 C   0  0
   23.5081    8.4072    0.0000 O   0  0
   18.8705    5.8374    0.0000 C   0  0
   18.1405    6.2561    0.0000 C   0  0
   17.4105    5.8374    0.0000 C   0  0
   16.6804    6.2561    0.0000 C   0  0
   15.9504    5.8374    0.0000 C   0  0
   15.2204    6.2561    0.0000 C   0  0
   14.4904    5.8374    0.0000 C   0  0
   13.7603    6.2561    0.0000 C   0  0
   13.0303    5.8374    0.0000 C   0  0
   12.3003    6.2561    0.0000 C   0  0
   11.5702    5.8374    0.0000 C   0  0
   10.8402    5.8374    0.0000 C   0  0
   10.1102    6.2561    0.0000 C   0  0
    9.3802    5.8374    0.0000 C   0  0
    8.6501    5.8374    0.0000 C   0  0
    7.9201    6.2561    0.0000 C   0  0
    7.1901    5.8374    0.0000 C   0  0
    6.4601    6.2561    0.0000 C   0  0
    5.7300    5.8374    0.0000 C   0  0
    5.0000    6.2561    0.0000 C   0  0
   17.8404    7.3975    0.0000 C   0  0
   17.1103    6.9804    0.0000 C   0  0
   16.3803    7.3975    0.0000 C   0  0
   15.6503    6.9804    0.0000 C   0  0
   14.9203    7.3975    0.0000 C   0  0
   14.1902    6.9804    0.0000 C   0  0
   13.4602    7.3975    0.0000 C   0  0
   12.7302    6.9804    0.0000 C   0  0
   12.0001    7.3975    0.0000 C   0  0
   11.2701    7.3975    0.0000 C   0  0
   10.5401    6.9804    0.0000 C   0  0
    9.8101    7.3975    0.0000 C   0  0
    9.0800    7.3975    0.0000 C   0  0
    8.3500    6.9804    0.0000 C   0  0
    7.6200    7.3975    0.0000 C   0  0
    6.8900    6.9804    0.0000 C   0  0
    6.1599    7.3975    0.0000 C   0  0
    5.4299    6.9804    0.0000 C   0  0
   22.0542   10.0803    0.0000 C   0  0
   21.3242    9.6621    0.0000 C   0  0
   20.5942    9.6621    0.0000 C   0  0
   19.8642   10.0803    0.0000 C   0  0
   19.1341    9.6621    0.0000 C   0  0
   18.4041    9.6621    0.0000 C   0  0
   17.6741   10.0803    0.0000 C   0  0
   16.9441    9.6621    0.0000 C   0  0
   16.2140    9.6621    0.0000 C   0  0
   15.4840   10.0803    0.0000 C   0  0
   14.7540    9.6621    0.0000 C   0  0
   14.0239    9.6621    0.0000 C   0  0
   13.2939   10.0803    0.0000 C   0  0
   12.5639    9.6621    0.0000 C   0  0
   11.8339    9.6621    0.0000 C   0  0
   11.1038   10.0803    0.0000 C   0  0
   10.3738    9.6621    0.0000 C   0  0
    9.6438    9.6621    0.0000 C   0  0
    8.9138   10.0803    0.0000 C   0  0
    8.1837    9.6621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012484

> <Synonyms>
LMGL03012484

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012484

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25163

> <Molecular_Formula>
C67H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1010.83024

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2559    7.4064    0.0000 C   0  0
   21.5287    6.9877    0.0000 C   0  0  1  0  0  0
   20.8018    7.4064    0.0000 C   0  0
   20.0745    6.9877    0.0000 O   0  0
   19.3476    7.4064    0.0000 C   0  0
   19.3476    8.2467    0.0000 O   0  0
   21.1085    6.2607    0.0000 O   0  0
   20.3815    5.8405    0.0000 C   0  0
   20.3815    5.0000    0.0000 O   0  0
   19.6545    6.2607    0.0000 C   0  0
   18.6206    6.9877    0.0000 C   0  0
   22.2559    8.2460    0.0000 O   0  0
   22.8495    8.8397    0.0000 C   0  0
   22.8495    9.6793    0.0000 C   0  0
   23.5767    8.4198    0.0000 O   0  0
   18.9219    5.8405    0.0000 C   0  0
   18.1892    6.2607    0.0000 C   0  0
   17.4564    5.8405    0.0000 C   0  0
   16.7237    6.2607    0.0000 C   0  0
   15.9910    5.8405    0.0000 C   0  0
   15.2582    6.2607    0.0000 C   0  0
   14.5255    5.8405    0.0000 C   0  0
   13.7928    6.2607    0.0000 C   0  0
   13.0600    6.2607    0.0000 C   0  0
   12.3273    5.8405    0.0000 C   0  0
   11.5946    6.2607    0.0000 C   0  0
   10.8619    6.2607    0.0000 C   0  0
   10.1291    5.8405    0.0000 C   0  0
    9.3964    6.2607    0.0000 C   0  0
    8.6637    6.2607    0.0000 C   0  0
    7.9309    5.8405    0.0000 C   0  0
    7.1982    6.2607    0.0000 C   0  0
    6.4655    5.8405    0.0000 C   0  0
    5.7327    6.2607    0.0000 C   0  0
    5.0000    5.8405    0.0000 C   0  0
   17.8879    7.4064    0.0000 C   0  0
   17.1552    6.9877    0.0000 C   0  0
   16.4225    7.4064    0.0000 C   0  0
   15.6897    6.9877    0.0000 C   0  0
   14.9570    7.4064    0.0000 C   0  0
   14.2243    6.9877    0.0000 C   0  0
   13.4915    6.9877    0.0000 C   0  0
   12.7588    7.4064    0.0000 C   0  0
   12.0261    6.9877    0.0000 C   0  0
   11.2933    6.9877    0.0000 C   0  0
   10.5606    7.4064    0.0000 C   0  0
    9.8279    6.9877    0.0000 C   0  0
    9.0952    6.9877    0.0000 C   0  0
    8.3624    7.4064    0.0000 C   0  0
    7.6297    6.9877    0.0000 C   0  0
    6.8970    7.4064    0.0000 C   0  0
    6.1642    6.9877    0.0000 C   0  0
    5.4315    7.4064    0.0000 C   0  0
   22.1174   10.0991    0.0000 C   0  0
   21.3847    9.6794    0.0000 C   0  0
   20.6520    9.6794    0.0000 C   0  0
   19.9192   10.0991    0.0000 C   0  0
   19.1865    9.6794    0.0000 C   0  0
   18.4538    9.6794    0.0000 C   0  0
   17.7210   10.0991    0.0000 C   0  0
   16.9883    9.6794    0.0000 C   0  0
   16.2556    9.6794    0.0000 C   0  0
   15.5228   10.0991    0.0000 C   0  0
   14.7901    9.6794    0.0000 C   0  0
   14.0574    9.6794    0.0000 C   0  0
   13.3246   10.0991    0.0000 C   0  0
   12.5919    9.6794    0.0000 C   0  0
   11.8592    9.6794    0.0000 C   0  0
   11.1265   10.0991    0.0000 C   0  0
   10.3937    9.6794    0.0000 C   0  0
    9.6610    9.6794    0.0000 C   0  0
    8.9283   10.0991    0.0000 C   0  0
    8.1955    9.6794    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012485

> <Synonyms>
LMGL03012485

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012485

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25164

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2237    7.4019    0.0000 C   0  0
   21.4978    6.9840    0.0000 C   0  0  1  0  0  0
   20.7722    7.4019    0.0000 C   0  0
   20.0464    6.9840    0.0000 O   0  0
   19.3208    7.4019    0.0000 C   0  0
   19.3208    8.2406    0.0000 O   0  0
   21.0784    6.2584    0.0000 O   0  0
   20.3527    5.8389    0.0000 C   0  0
   20.3527    5.0000    0.0000 O   0  0
   19.6272    6.2584    0.0000 C   0  0
   18.5951    6.9840    0.0000 C   0  0
   22.2237    8.2399    0.0000 O   0  0
   22.8162    8.8325    0.0000 C   0  0
   22.8162    9.6706    0.0000 C   0  0
   23.5420    8.4134    0.0000 O   0  0
   18.8959    5.8389    0.0000 C   0  0
   18.1645    6.2584    0.0000 C   0  0
   17.4332    5.8389    0.0000 C   0  0
   16.7018    6.2584    0.0000 C   0  0
   15.9704    5.8389    0.0000 C   0  0
   15.2391    6.2584    0.0000 C   0  0
   14.5077    5.8389    0.0000 C   0  0
   13.7764    6.2584    0.0000 C   0  0
   13.0450    5.8389    0.0000 C   0  0
   12.3136    6.2584    0.0000 C   0  0
   11.5823    5.8389    0.0000 C   0  0
   10.8509    5.8389    0.0000 C   0  0
   10.1195    6.2584    0.0000 C   0  0
    9.3882    5.8389    0.0000 C   0  0
    8.6568    6.2584    0.0000 C   0  0
    7.9255    5.8389    0.0000 C   0  0
    7.1941    6.2584    0.0000 C   0  0
    6.4627    5.8389    0.0000 C   0  0
    5.7314    6.2584    0.0000 C   0  0
    5.0000    5.8389    0.0000 C   0  0
   17.8639    7.4019    0.0000 C   0  0
   17.1325    6.9840    0.0000 C   0  0
   16.4011    7.4019    0.0000 C   0  0
   15.6698    7.4019    0.0000 C   0  0
   14.9384    6.9840    0.0000 C   0  0
   14.2070    7.4019    0.0000 C   0  0
   13.4757    7.4019    0.0000 C   0  0
   12.7443    6.9840    0.0000 C   0  0
   12.0130    7.4019    0.0000 C   0  0
   11.2816    7.4019    0.0000 C   0  0
   10.5502    6.9840    0.0000 C   0  0
    9.8189    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3561    6.9840    0.0000 C   0  0
    7.6248    7.4019    0.0000 C   0  0
    6.8934    6.9840    0.0000 C   0  0
    6.1621    7.4019    0.0000 C   0  0
    5.4307    6.9840    0.0000 C   0  0
   22.0855   10.0896    0.0000 C   0  0
   21.3541    9.6707    0.0000 C   0  0
   20.6227    9.6707    0.0000 C   0  0
   19.8914   10.0896    0.0000 C   0  0
   19.1600    9.6707    0.0000 C   0  0
   18.4286    9.6707    0.0000 C   0  0
   17.6973   10.0896    0.0000 C   0  0
   16.9659    9.6707    0.0000 C   0  0
   16.2345    9.6707    0.0000 C   0  0
   15.5032   10.0896    0.0000 C   0  0
   14.7718    9.6707    0.0000 C   0  0
   14.0405    9.6707    0.0000 C   0  0
   13.3091   10.0896    0.0000 C   0  0
   12.5777    9.6707    0.0000 C   0  0
   11.8464    9.6707    0.0000 C   0  0
   11.1150   10.0896    0.0000 C   0  0
   10.3836    9.6707    0.0000 C   0  0
    9.6523    9.6707    0.0000 C   0  0
    8.9209   10.0896    0.0000 C   0  0
    8.1896    9.6707    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012486

> <Synonyms>
LMGL03012486

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012486

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25165

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2235    7.4019    0.0000 C   0  0
   21.4976    6.9840    0.0000 C   0  0  1  0  0  0
   20.7721    7.4019    0.0000 C   0  0
   20.0462    6.9840    0.0000 O   0  0
   19.3206    7.4019    0.0000 C   0  0
   19.3206    8.2406    0.0000 O   0  0
   21.0782    6.2583    0.0000 O   0  0
   20.3525    5.8389    0.0000 C   0  0
   20.3525    5.0000    0.0000 O   0  0
   19.6270    6.2583    0.0000 C   0  0
   18.5950    6.9840    0.0000 C   0  0
   22.2235    8.2399    0.0000 O   0  0
   22.8160    8.8325    0.0000 C   0  0
   22.8160    9.6705    0.0000 C   0  0
   23.5417    8.4134    0.0000 O   0  0
   18.8957    5.8389    0.0000 C   0  0
   18.1644    6.2583    0.0000 C   0  0
   17.4330    5.8389    0.0000 C   0  0
   16.7017    6.2583    0.0000 C   0  0
   15.9703    5.8389    0.0000 C   0  0
   15.2390    6.2583    0.0000 C   0  0
   14.5076    5.8389    0.0000 C   0  0
   13.7762    6.2583    0.0000 C   0  0
   13.0449    5.8389    0.0000 C   0  0
   12.3135    6.2583    0.0000 C   0  0
   11.5822    5.8389    0.0000 C   0  0
   10.8508    6.2583    0.0000 C   0  0
   10.1195    5.8389    0.0000 C   0  0
    9.3881    6.2583    0.0000 C   0  0
    8.6568    5.8389    0.0000 C   0  0
    7.9254    6.2583    0.0000 C   0  0
    7.1941    5.8389    0.0000 C   0  0
    6.4627    6.2583    0.0000 C   0  0
    5.7314    5.8389    0.0000 C   0  0
    5.0000    6.2583    0.0000 C   0  0
   17.8637    7.4019    0.0000 C   0  0
   17.1323    6.9840    0.0000 C   0  0
   16.4010    7.4019    0.0000 C   0  0
   15.6696    7.4019    0.0000 C   0  0
   14.9383    6.9840    0.0000 C   0  0
   14.2069    7.4019    0.0000 C   0  0
   13.4756    7.4019    0.0000 C   0  0
   12.7442    6.9840    0.0000 C   0  0
   12.0129    7.4019    0.0000 C   0  0
   11.2815    7.4019    0.0000 C   0  0
   10.5502    6.9840    0.0000 C   0  0
    9.8188    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3561    6.9840    0.0000 C   0  0
    7.6247    7.4019    0.0000 C   0  0
    6.8934    7.4019    0.0000 C   0  0
    6.1620    6.9840    0.0000 C   0  0
    5.4307    7.4019    0.0000 C   0  0
   22.0852   10.0895    0.0000 C   0  0
   21.3539    9.6706    0.0000 C   0  0
   20.6225    9.6706    0.0000 C   0  0
   19.8912   10.0895    0.0000 C   0  0
   19.1598    9.6706    0.0000 C   0  0
   18.4285    9.6706    0.0000 C   0  0
   17.6971   10.0895    0.0000 C   0  0
   16.9658    9.6706    0.0000 C   0  0
   16.2344    9.6706    0.0000 C   0  0
   15.5031   10.0895    0.0000 C   0  0
   14.7717    9.6706    0.0000 C   0  0
   14.0403    9.6706    0.0000 C   0  0
   13.3090   10.0895    0.0000 C   0  0
   12.5776    9.6706    0.0000 C   0  0
   11.8463    9.6706    0.0000 C   0  0
   11.1149   10.0895    0.0000 C   0  0
   10.3836    9.6706    0.0000 C   0  0
    9.6522    9.6706    0.0000 C   0  0
    8.9209   10.0895    0.0000 C   0  0
    8.1895    9.6706    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012487

> <Synonyms>
LMGL03012487

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012487

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25166

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3644    7.3800    0.0000 C   0  0
   21.6451    6.9659    0.0000 C   0  0  1  0  0  0
   20.9262    7.3800    0.0000 C   0  0
   20.2069    6.9659    0.0000 O   0  0
   19.4880    7.3800    0.0000 C   0  0
   19.4880    8.2111    0.0000 O   0  0
   21.2296    6.2469    0.0000 O   0  0
   20.5105    5.8313    0.0000 C   0  0
   20.5105    5.0000    0.0000 O   0  0
   19.7916    6.2469    0.0000 C   0  0
   18.7689    6.9659    0.0000 C   0  0
   22.3644    8.2104    0.0000 O   0  0
   22.9515    8.7976    0.0000 C   0  0
   22.9515    9.6279    0.0000 C   0  0
   23.6706    8.3823    0.0000 O   0  0
   19.0670    5.8313    0.0000 C   0  0
   18.3423    6.2469    0.0000 C   0  0
   17.6176    5.8313    0.0000 C   0  0
   16.8929    6.2469    0.0000 C   0  0
   16.1682    5.8313    0.0000 C   0  0
   15.4435    6.2469    0.0000 C   0  0
   14.7189    5.8313    0.0000 C   0  0
   13.9942    6.2469    0.0000 C   0  0
   13.2695    5.8313    0.0000 C   0  0
   12.5448    6.2469    0.0000 C   0  0
   11.8201    5.8313    0.0000 C   0  0
   11.0954    6.2469    0.0000 C   0  0
   10.3707    5.8313    0.0000 C   0  0
    9.6460    6.2469    0.0000 C   0  0
    8.9214    5.8313    0.0000 C   0  0
    8.1967    6.2469    0.0000 C   0  0
    7.4720    5.8313    0.0000 C   0  0
    6.7473    6.2469    0.0000 C   0  0
    6.0226    5.8313    0.0000 C   0  0
   18.0444    7.3800    0.0000 C   0  0
   17.3197    6.9659    0.0000 C   0  0
   16.5950    7.3800    0.0000 C   0  0
   15.8703    6.9659    0.0000 C   0  0
   15.1456    7.3800    0.0000 C   0  0
   14.4209    6.9659    0.0000 C   0  0
   13.6962    7.3800    0.0000 C   0  0
   12.9716    6.9659    0.0000 C   0  0
   12.2469    7.3800    0.0000 C   0  0
   11.5222    6.9659    0.0000 C   0  0
   10.7975    7.3800    0.0000 C   0  0
   10.0728    6.9659    0.0000 C   0  0
    9.3481    7.3800    0.0000 C   0  0
    8.6234    6.9659    0.0000 C   0  0
    7.8987    7.3800    0.0000 C   0  0
    7.1741    6.9659    0.0000 C   0  0
    6.4494    7.3800    0.0000 C   0  0
    5.7247    6.9659    0.0000 C   0  0
    5.0000    7.3800    0.0000 C   0  0
   22.2274   10.0431    0.0000 C   0  0
   21.5027    9.6280    0.0000 C   0  0
   20.7780    9.6280    0.0000 C   0  0
   20.0533   10.0431    0.0000 C   0  0
   19.3287    9.6280    0.0000 C   0  0
   18.6040    9.6280    0.0000 C   0  0
   17.8793   10.0431    0.0000 C   0  0
   17.1546    9.6280    0.0000 C   0  0
   16.4299    9.6280    0.0000 C   0  0
   15.7052   10.0431    0.0000 C   0  0
   14.9805    9.6280    0.0000 C   0  0
   14.2559    9.6280    0.0000 C   0  0
   13.5312   10.0431    0.0000 C   0  0
   12.8065    9.6280    0.0000 C   0  0
   12.0818    9.6280    0.0000 C   0  0
   11.3571   10.0431    0.0000 C   0  0
   10.6324    9.6280    0.0000 C   0  0
    9.9077    9.6280    0.0000 C   0  0
    9.1831   10.0431    0.0000 C   0  0
    8.4584    9.6280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012488

> <Synonyms>
LMGL03012488

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012488

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25167

> <Molecular_Formula>
C67H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1156    7.3835    0.0000 C   0  0
   22.3953    6.9688    0.0000 C   0  0  1  0  0  0
   21.6753    7.3835    0.0000 C   0  0
   20.9550    6.9688    0.0000 O   0  0
   20.2350    7.3835    0.0000 C   0  0
   20.2350    8.2158    0.0000 O   0  0
   21.9791    6.2487    0.0000 O   0  0
   21.2590    5.8325    0.0000 C   0  0
   21.2590    5.0000    0.0000 O   0  0
   20.5390    6.2487    0.0000 C   0  0
   19.5149    6.9688    0.0000 C   0  0
   23.1156    8.2151    0.0000 O   0  0
   23.7036    8.8031    0.0000 C   0  0
   23.7036    9.6347    0.0000 C   0  0
   24.4238    8.3872    0.0000 O   0  0
   19.8134    5.8325    0.0000 C   0  0
   19.0876    6.2487    0.0000 C   0  0
   18.3619    5.8325    0.0000 C   0  0
   17.6361    6.2487    0.0000 C   0  0
   16.9104    5.8325    0.0000 C   0  0
   16.1846    6.2487    0.0000 C   0  0
   15.4589    5.8325    0.0000 C   0  0
   14.7331    6.2487    0.0000 C   0  0
   14.0074    6.2487    0.0000 C   0  0
   13.2816    5.8325    0.0000 C   0  0
   12.5559    6.2487    0.0000 C   0  0
   11.8301    6.2487    0.0000 C   0  0
   11.1044    5.8325    0.0000 C   0  0
   10.3786    6.2487    0.0000 C   0  0
    9.6529    6.2487    0.0000 C   0  0
    8.9271    5.8325    0.0000 C   0  0
    8.2014    6.2487    0.0000 C   0  0
    7.4756    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   18.7892    7.3835    0.0000 C   0  0
   18.0635    6.9688    0.0000 C   0  0
   17.3377    7.3835    0.0000 C   0  0
   16.6120    6.9688    0.0000 C   0  0
   15.8862    7.3835    0.0000 C   0  0
   15.1605    6.9688    0.0000 C   0  0
   14.4347    7.3835    0.0000 C   0  0
   13.7090    6.9688    0.0000 C   0  0
   12.9832    7.3835    0.0000 C   0  0
   12.2575    6.9688    0.0000 C   0  0
   11.5317    7.3835    0.0000 C   0  0
   10.8060    7.3835    0.0000 C   0  0
   10.0802    6.9688    0.0000 C   0  0
    9.3545    7.3835    0.0000 C   0  0
    8.6287    6.9688    0.0000 C   0  0
    7.9030    7.3835    0.0000 C   0  0
    7.1772    6.9688    0.0000 C   0  0
    6.4515    7.3835    0.0000 C   0  0
    5.7257    6.9688    0.0000 C   0  0
    5.0000    7.3835    0.0000 C   0  0
   22.9784   10.0505    0.0000 C   0  0
   22.2527    9.6348    0.0000 C   0  0
   21.5269   10.0505    0.0000 C   0  0
   20.8012    9.6348    0.0000 C   0  0
   20.0754   10.0505    0.0000 C   0  0
   19.3497    9.6348    0.0000 C   0  0
   18.6239   10.0505    0.0000 C   0  0
   17.8982    9.6348    0.0000 C   0  0
   17.1724    9.6348    0.0000 C   0  0
   16.4467   10.0505    0.0000 C   0  0
   15.7209    9.6348    0.0000 C   0  0
   14.9952    9.6348    0.0000 C   0  0
   14.2694   10.0505    0.0000 C   0  0
   13.5437    9.6348    0.0000 C   0  0
   12.8179    9.6348    0.0000 C   0  0
   12.0922   10.0505    0.0000 C   0  0
   11.3664    9.6348    0.0000 C   0  0
   10.6407   10.0505    0.0000 C   0  0
    9.9149    9.6348    0.0000 C   0  0
    9.1892   10.0505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012489

> <Synonyms>
LMGL03012489

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012489

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25168

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.2990    7.3710    0.0000 C   0  0
   21.5824    6.9585    0.0000 C   0  0  1  0  0  0
   20.8662    7.3710    0.0000 C   0  0
   20.1497    6.9585    0.0000 O   0  0
   19.4334    7.3710    0.0000 C   0  0
   19.4334    8.1990    0.0000 O   0  0
   21.1684    6.2422    0.0000 O   0  0
   20.4521    5.8281    0.0000 C   0  0
   20.4521    5.0000    0.0000 O   0  0
   19.7358    6.2422    0.0000 C   0  0
   18.7171    6.9585    0.0000 C   0  0
   22.2990    8.1983    0.0000 O   0  0
   22.8839    8.7833    0.0000 C   0  0
   22.8839    9.6105    0.0000 C   0  0
   23.6003    8.3695    0.0000 O   0  0
   19.0140    5.8281    0.0000 C   0  0
   18.2920    6.2422    0.0000 C   0  0
   17.5701    5.8281    0.0000 C   0  0
   16.8481    6.2422    0.0000 C   0  0
   16.1262    5.8281    0.0000 C   0  0
   15.4042    6.2422    0.0000 C   0  0
   14.6822    5.8281    0.0000 C   0  0
   13.9603    6.2422    0.0000 C   0  0
   13.2383    5.8281    0.0000 C   0  0
   12.5164    6.2422    0.0000 C   0  0
   11.7944    5.8281    0.0000 C   0  0
   11.0725    5.8281    0.0000 C   0  0
   10.3505    6.2422    0.0000 C   0  0
    9.6285    5.8281    0.0000 C   0  0
    8.9066    5.8281    0.0000 C   0  0
    8.1846    6.2422    0.0000 C   0  0
    7.4627    5.8281    0.0000 C   0  0
    6.7407    6.2422    0.0000 C   0  0
    6.0188    5.8281    0.0000 C   0  0
    5.2968    6.2422    0.0000 C   0  0
   17.9952    7.3710    0.0000 C   0  0
   17.2733    6.9585    0.0000 C   0  0
   16.5513    7.3710    0.0000 C   0  0
   15.8294    6.9585    0.0000 C   0  0
   15.1074    7.3710    0.0000 C   0  0
   14.3854    6.9585    0.0000 C   0  0
   13.6635    7.3710    0.0000 C   0  0
   12.9415    6.9585    0.0000 C   0  0
   12.2196    7.3710    0.0000 C   0  0
   11.4976    6.9585    0.0000 C   0  0
   10.7757    7.3710    0.0000 C   0  0
   10.0537    6.9585    0.0000 C   0  0
    9.3317    7.3710    0.0000 C   0  0
    8.6098    6.9585    0.0000 C   0  0
    7.8878    7.3710    0.0000 C   0  0
    7.1659    6.9585    0.0000 C   0  0
    6.4439    7.3710    0.0000 C   0  0
    5.7220    6.9585    0.0000 C   0  0
    5.0000    7.3710    0.0000 C   0  0
   22.1625   10.0241    0.0000 C   0  0
   21.4406    9.6106    0.0000 C   0  0
   20.7186   10.0241    0.0000 C   0  0
   19.9967    9.6106    0.0000 C   0  0
   19.2747   10.0241    0.0000 C   0  0
   18.5527    9.6106    0.0000 C   0  0
   17.8308   10.0241    0.0000 C   0  0
   17.1088    9.6106    0.0000 C   0  0
   16.3869   10.0241    0.0000 C   0  0
   15.6649    9.6106    0.0000 C   0  0
   14.9430   10.0241    0.0000 C   0  0
   14.2210   10.0241    0.0000 C   0  0
   13.4990    9.6106    0.0000 C   0  0
   12.7771   10.0241    0.0000 C   0  0
   12.0551   10.0241    0.0000 C   0  0
   11.3332    9.6106    0.0000 C   0  0
   10.6112   10.0241    0.0000 C   0  0
    9.8893    9.6106    0.0000 C   0  0
    9.1673   10.0241    0.0000 C   0  0
    8.4453    9.6106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012490

> <Synonyms>
LMGL03012490

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012490

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25169

> <Molecular_Formula>
C68H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.93979

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0512    7.3750    0.0000 C   0  0
   22.3335    6.9618    0.0000 C   0  0  1  0  0  0
   21.6160    7.3750    0.0000 C   0  0
   20.8983    6.9618    0.0000 O   0  0
   20.1808    7.3750    0.0000 C   0  0
   20.1808    8.2043    0.0000 O   0  0
   21.9188    6.2443    0.0000 O   0  0
   21.2012    5.8295    0.0000 C   0  0
   21.2012    5.0000    0.0000 O   0  0
   20.4838    6.2443    0.0000 C   0  0
   19.4633    6.9618    0.0000 C   0  0
   23.0512    8.2036    0.0000 O   0  0
   23.6371    8.7896    0.0000 C   0  0
   23.6371    9.6182    0.0000 C   0  0
   24.3547    8.3752    0.0000 O   0  0
   19.7607    5.8295    0.0000 C   0  0
   19.0375    6.2443    0.0000 C   0  0
   18.3144    5.8295    0.0000 C   0  0
   17.5912    6.2443    0.0000 C   0  0
   16.8680    5.8295    0.0000 C   0  0
   16.1449    6.2443    0.0000 C   0  0
   15.4217    5.8295    0.0000 C   0  0
   14.6985    6.2443    0.0000 C   0  0
   13.9753    6.2443    0.0000 C   0  0
   13.2522    5.8295    0.0000 C   0  0
   12.5290    6.2443    0.0000 C   0  0
   11.8058    6.2443    0.0000 C   0  0
   11.0827    5.8295    0.0000 C   0  0
   10.3595    6.2443    0.0000 C   0  0
    9.6363    6.2443    0.0000 C   0  0
    8.9132    5.8295    0.0000 C   0  0
    8.1900    6.2443    0.0000 C   0  0
    7.4668    5.8295    0.0000 C   0  0
    6.7436    6.2443    0.0000 C   0  0
    6.0205    5.8295    0.0000 C   0  0
   18.7402    7.3750    0.0000 C   0  0
   18.0171    6.9618    0.0000 C   0  0
   17.2939    7.3750    0.0000 C   0  0
   16.5707    6.9618    0.0000 C   0  0
   15.8476    7.3750    0.0000 C   0  0
   15.1244    6.9618    0.0000 C   0  0
   14.4012    7.3750    0.0000 C   0  0
   13.6780    6.9618    0.0000 C   0  0
   12.9549    7.3750    0.0000 C   0  0
   12.2317    6.9618    0.0000 C   0  0
   11.5085    7.3750    0.0000 C   0  0
   10.7854    6.9618    0.0000 C   0  0
   10.0622    7.3750    0.0000 C   0  0
    9.3390    6.9618    0.0000 C   0  0
    8.6158    7.3750    0.0000 C   0  0
    7.8927    6.9618    0.0000 C   0  0
    7.1695    7.3750    0.0000 C   0  0
    6.4463    6.9618    0.0000 C   0  0
    5.7232    7.3750    0.0000 C   0  0
    5.0000    6.9618    0.0000 C   0  0
   22.9145   10.0326    0.0000 C   0  0
   22.1914    9.6183    0.0000 C   0  0
   21.4682   10.0326    0.0000 C   0  0
   20.7450    9.6183    0.0000 C   0  0
   20.0218   10.0326    0.0000 C   0  0
   19.2987    9.6183    0.0000 C   0  0
   18.5755   10.0326    0.0000 C   0  0
   17.8523    9.6183    0.0000 C   0  0
   17.1292   10.0326    0.0000 C   0  0
   16.4060    9.6183    0.0000 C   0  0
   15.6828   10.0326    0.0000 C   0  0
   14.9597   10.0326    0.0000 C   0  0
   14.2365    9.6183    0.0000 C   0  0
   13.5133   10.0326    0.0000 C   0  0
   12.7901   10.0326    0.0000 C   0  0
   12.0670    9.6183    0.0000 C   0  0
   11.3438   10.0326    0.0000 C   0  0
   10.6206    9.6183    0.0000 C   0  0
    9.8975   10.0326    0.0000 C   0  0
    9.1743    9.6183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012491

> <Synonyms>
LMGL03012491

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012491

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25170

> <Molecular_Formula>
C69H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.93979

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0188    7.3707    0.0000 C   0  0
   22.3024    6.9583    0.0000 C   0  0  1  0  0  0
   21.5862    7.3707    0.0000 C   0  0
   20.8698    6.9583    0.0000 O   0  0
   20.1536    7.3707    0.0000 C   0  0
   20.1536    8.1986    0.0000 O   0  0
   21.8884    6.2420    0.0000 O   0  0
   21.1721    5.8280    0.0000 C   0  0
   21.1721    5.0000    0.0000 O   0  0
   20.4560    6.2420    0.0000 C   0  0
   19.4373    6.9583    0.0000 C   0  0
   23.0188    8.1979    0.0000 O   0  0
   23.6037    8.7828    0.0000 C   0  0
   23.6037    9.6100    0.0000 C   0  0
   24.3200    8.3691    0.0000 O   0  0
   19.7342    5.8280    0.0000 C   0  0
   19.0123    6.2420    0.0000 C   0  0
   18.2905    5.8280    0.0000 C   0  0
   17.5686    6.2420    0.0000 C   0  0
   16.8467    5.8280    0.0000 C   0  0
   16.1249    6.2420    0.0000 C   0  0
   15.4030    5.8280    0.0000 C   0  0
   14.6811    6.2420    0.0000 C   0  0
   13.9592    5.8280    0.0000 C   0  0
   13.2374    6.2420    0.0000 C   0  0
   12.5155    5.8280    0.0000 C   0  0
   11.7936    5.8280    0.0000 C   0  0
   11.0717    6.2420    0.0000 C   0  0
   10.3499    5.8280    0.0000 C   0  0
    9.6280    6.2420    0.0000 C   0  0
    8.9061    5.8280    0.0000 C   0  0
    8.1843    6.2420    0.0000 C   0  0
    7.4624    5.8280    0.0000 C   0  0
    6.7405    6.2420    0.0000 C   0  0
    6.0186    5.8280    0.0000 C   0  0
   18.7156    7.3707    0.0000 C   0  0
   17.9937    6.9583    0.0000 C   0  0
   17.2718    7.3707    0.0000 C   0  0
   16.5500    6.9583    0.0000 C   0  0
   15.8281    7.3707    0.0000 C   0  0
   15.1062    6.9583    0.0000 C   0  0
   14.3843    7.3707    0.0000 C   0  0
   13.6625    6.9583    0.0000 C   0  0
   12.9406    7.3707    0.0000 C   0  0
   12.2187    6.9583    0.0000 C   0  0
   11.4969    7.3707    0.0000 C   0  0
   10.7750    7.3707    0.0000 C   0  0
   10.0531    6.9583    0.0000 C   0  0
    9.3312    7.3707    0.0000 C   0  0
    8.6094    6.9583    0.0000 C   0  0
    7.8875    7.3707    0.0000 C   0  0
    7.1656    6.9583    0.0000 C   0  0
    6.4437    7.3707    0.0000 C   0  0
    5.7219    6.9583    0.0000 C   0  0
    5.0000    7.3707    0.0000 C   0  0
   22.8824   10.0235    0.0000 C   0  0
   22.1605    9.6101    0.0000 C   0  0
   21.4386   10.0235    0.0000 C   0  0
   20.7168    9.6101    0.0000 C   0  0
   19.9949   10.0235    0.0000 C   0  0
   19.2730    9.6101    0.0000 C   0  0
   18.5511   10.0235    0.0000 C   0  0
   17.8293    9.6101    0.0000 C   0  0
   17.1074   10.0235    0.0000 C   0  0
   16.3855    9.6101    0.0000 C   0  0
   15.6637   10.0235    0.0000 C   0  0
   14.9418   10.0235    0.0000 C   0  0
   14.2199    9.6101    0.0000 C   0  0
   13.4980   10.0235    0.0000 C   0  0
   12.7762   10.0235    0.0000 C   0  0
   12.0543    9.6101    0.0000 C   0  0
   11.3324   10.0235    0.0000 C   0  0
   10.6106    9.6101    0.0000 C   0  0
    9.8887   10.0235    0.0000 C   0  0
    9.1668    9.6101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012492

> <Synonyms>
LMGL03012492

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012492

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25171

> <Molecular_Formula>
C69H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.95544

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2559    7.4064    0.0000 C   0  0
   21.5286    6.9877    0.0000 C   0  0  1  0  0  0
   20.8017    7.4064    0.0000 C   0  0
   20.0745    6.9877    0.0000 O   0  0
   19.3475    7.4064    0.0000 C   0  0
   19.3475    8.2467    0.0000 O   0  0
   21.1084    6.2607    0.0000 O   0  0
   20.3814    5.8405    0.0000 C   0  0
   20.3814    5.0000    0.0000 O   0  0
   19.6545    6.2607    0.0000 C   0  0
   18.6205    6.9877    0.0000 C   0  0
   22.2559    8.2460    0.0000 O   0  0
   22.8495    8.8397    0.0000 C   0  0
   22.8495    9.6793    0.0000 C   0  0
   23.5766    8.4198    0.0000 O   0  0
   18.9218    5.8405    0.0000 C   0  0
   18.1891    6.2607    0.0000 C   0  0
   17.4564    5.8405    0.0000 C   0  0
   16.7237    6.2607    0.0000 C   0  0
   15.9909    5.8405    0.0000 C   0  0
   15.2582    5.8405    0.0000 C   0  0
   14.5255    6.2607    0.0000 C   0  0
   13.7927    5.8405    0.0000 C   0  0
   13.0600    5.8405    0.0000 C   0  0
   12.3273    6.2607    0.0000 C   0  0
   11.5946    5.8405    0.0000 C   0  0
   10.8618    5.8405    0.0000 C   0  0
   10.1291    6.2607    0.0000 C   0  0
    9.3964    5.8405    0.0000 C   0  0
    8.6636    5.8405    0.0000 C   0  0
    7.9309    6.2607    0.0000 C   0  0
    7.1982    5.8405    0.0000 C   0  0
    6.4655    6.2607    0.0000 C   0  0
    5.7327    5.8405    0.0000 C   0  0
    5.0000    6.2607    0.0000 C   0  0
   17.8879    7.4064    0.0000 C   0  0
   17.1552    6.9877    0.0000 C   0  0
   16.4224    7.4064    0.0000 C   0  0
   15.6897    7.4064    0.0000 C   0  0
   14.9570    6.9877    0.0000 C   0  0
   14.2242    7.4064    0.0000 C   0  0
   13.4915    7.4064    0.0000 C   0  0
   12.7588    6.9877    0.0000 C   0  0
   12.0261    7.4064    0.0000 C   0  0
   11.2933    7.4064    0.0000 C   0  0
   10.5606    6.9877    0.0000 C   0  0
    9.8279    7.4064    0.0000 C   0  0
    9.0951    7.4064    0.0000 C   0  0
    8.3624    6.9877    0.0000 C   0  0
    7.6297    7.4064    0.0000 C   0  0
    6.8970    6.9877    0.0000 C   0  0
    6.1642    7.4064    0.0000 C   0  0
    5.4315    6.9877    0.0000 C   0  0
   22.1174   10.0991    0.0000 C   0  0
   21.3846    9.6794    0.0000 C   0  0
   20.6519   10.0991    0.0000 C   0  0
   19.9192    9.6794    0.0000 C   0  0
   19.1864   10.0991    0.0000 C   0  0
   18.4537   10.0991    0.0000 C   0  0
   17.7210    9.6794    0.0000 C   0  0
   16.9883   10.0991    0.0000 C   0  0
   16.2555   10.0991    0.0000 C   0  0
   15.5228    9.6794    0.0000 C   0  0
   14.7901   10.0991    0.0000 C   0  0
   14.0573   10.0991    0.0000 C   0  0
   13.3246    9.6794    0.0000 C   0  0
   12.5919   10.0991    0.0000 C   0  0
   11.8592   10.0991    0.0000 C   0  0
   11.1264    9.6794    0.0000 C   0  0
   10.3937   10.0991    0.0000 C   0  0
    9.6610    9.6794    0.0000 C   0  0
    8.9282   10.0991    0.0000 C   0  0
    8.1955    9.6794    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012493

> <Synonyms>
LMGL03012493

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012493

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25172

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2236    7.4019    0.0000 C   0  0
   21.4978    6.9840    0.0000 C   0  0  1  0  0  0
   20.7722    7.4019    0.0000 C   0  0
   20.0463    6.9840    0.0000 O   0  0
   19.3207    7.4019    0.0000 C   0  0
   19.3207    8.2406    0.0000 O   0  0
   21.0783    6.2583    0.0000 O   0  0
   20.3527    5.8389    0.0000 C   0  0
   20.3527    5.0000    0.0000 O   0  0
   19.6271    6.2583    0.0000 C   0  0
   18.5951    6.9840    0.0000 C   0  0
   22.2236    8.2399    0.0000 O   0  0
   22.8161    8.8325    0.0000 C   0  0
   22.8161    9.6705    0.0000 C   0  0
   23.5419    8.4134    0.0000 O   0  0
   18.8958    5.8389    0.0000 C   0  0
   18.1645    6.2583    0.0000 C   0  0
   17.4331    5.8389    0.0000 C   0  0
   16.7018    6.2583    0.0000 C   0  0
   15.9704    5.8389    0.0000 C   0  0
   15.2390    6.2583    0.0000 C   0  0
   14.5077    5.8389    0.0000 C   0  0
   13.7763    6.2583    0.0000 C   0  0
   13.0450    5.8389    0.0000 C   0  0
   12.3136    6.2583    0.0000 C   0  0
   11.5822    5.8389    0.0000 C   0  0
   10.8509    5.8389    0.0000 C   0  0
   10.1195    6.2583    0.0000 C   0  0
    9.3882    5.8389    0.0000 C   0  0
    8.6568    5.8389    0.0000 C   0  0
    7.9254    6.2583    0.0000 C   0  0
    7.1941    5.8389    0.0000 C   0  0
    6.4627    6.2583    0.0000 C   0  0
    5.7314    5.8389    0.0000 C   0  0
    5.0000    6.2583    0.0000 C   0  0
   17.8638    7.4019    0.0000 C   0  0
   17.1324    6.9840    0.0000 C   0  0
   16.4011    7.4019    0.0000 C   0  0
   15.6697    7.4019    0.0000 C   0  0
   14.9384    6.9840    0.0000 C   0  0
   14.2070    7.4019    0.0000 C   0  0
   13.4756    7.4019    0.0000 C   0  0
   12.7443    6.9840    0.0000 C   0  0
   12.0129    7.4019    0.0000 C   0  0
   11.2816    7.4019    0.0000 C   0  0
   10.5502    6.9840    0.0000 C   0  0
    9.8188    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3561    6.9840    0.0000 C   0  0
    7.6248    7.4019    0.0000 C   0  0
    6.8934    7.4019    0.0000 C   0  0
    6.1620    6.9840    0.0000 C   0  0
    5.4307    7.4019    0.0000 C   0  0
   22.0854   10.0896    0.0000 C   0  0
   21.3540    9.6706    0.0000 C   0  0
   20.6227   10.0896    0.0000 C   0  0
   19.8913    9.6706    0.0000 C   0  0
   19.1599   10.0896    0.0000 C   0  0
   18.4286   10.0896    0.0000 C   0  0
   17.6972    9.6706    0.0000 C   0  0
   16.9659   10.0896    0.0000 C   0  0
   16.2345   10.0896    0.0000 C   0  0
   15.5031    9.6706    0.0000 C   0  0
   14.7718   10.0896    0.0000 C   0  0
   14.0404   10.0896    0.0000 C   0  0
   13.3091    9.6706    0.0000 C   0  0
   12.5777   10.0896    0.0000 C   0  0
   11.8463   10.0896    0.0000 C   0  0
   11.1150    9.6706    0.0000 C   0  0
   10.3836   10.0896    0.0000 C   0  0
    9.6523    9.6706    0.0000 C   0  0
    8.9209   10.0896    0.0000 C   0  0
    8.1895    9.6706    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012494

> <Synonyms>
LMGL03012494

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012494

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25173

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3931    7.3839    0.0000 C   0  0
   21.6727    6.9692    0.0000 C   0  0  1  0  0  0
   20.9525    7.3839    0.0000 C   0  0
   20.2321    6.9692    0.0000 O   0  0
   19.5120    7.3839    0.0000 C   0  0
   19.5120    8.2164    0.0000 O   0  0
   21.2564    6.2489    0.0000 O   0  0
   20.5362    5.8327    0.0000 C   0  0
   20.5362    5.0000    0.0000 O   0  0
   19.8160    6.2489    0.0000 C   0  0
   18.7917    6.9692    0.0000 C   0  0
   22.3931    8.2157    0.0000 O   0  0
   22.9812    8.8038    0.0000 C   0  0
   22.9812    9.6356    0.0000 C   0  0
   23.7015    8.3879    0.0000 O   0  0
   19.0902    5.8327    0.0000 C   0  0
   18.3644    6.2489    0.0000 C   0  0
   17.6385    5.8327    0.0000 C   0  0
   16.9126    6.2489    0.0000 C   0  0
   16.1867    5.8327    0.0000 C   0  0
   15.4608    6.2489    0.0000 C   0  0
   14.7349    5.8327    0.0000 C   0  0
   14.0090    6.2489    0.0000 C   0  0
   13.2832    6.2489    0.0000 C   0  0
   12.5573    5.8327    0.0000 C   0  0
   11.8314    6.2489    0.0000 C   0  0
   11.1055    6.2489    0.0000 C   0  0
   10.3796    5.8327    0.0000 C   0  0
    9.6537    6.2489    0.0000 C   0  0
    8.9278    6.2489    0.0000 C   0  0
    8.2020    5.8327    0.0000 C   0  0
    7.4761    6.2489    0.0000 C   0  0
    6.7502    5.8327    0.0000 C   0  0
    6.0243    6.2489    0.0000 C   0  0
    5.2984    5.8327    0.0000 C   0  0
   18.0659    7.3839    0.0000 C   0  0
   17.3400    6.9692    0.0000 C   0  0
   16.6142    7.3839    0.0000 C   0  0
   15.8883    6.9692    0.0000 C   0  0
   15.1624    7.3839    0.0000 C   0  0
   14.4365    6.9692    0.0000 C   0  0
   13.7106    7.3839    0.0000 C   0  0
   12.9847    6.9692    0.0000 C   0  0
   12.2589    7.3839    0.0000 C   0  0
   11.5330    6.9692    0.0000 C   0  0
   10.8071    7.3839    0.0000 C   0  0
   10.0812    6.9692    0.0000 C   0  0
    9.3553    7.3839    0.0000 C   0  0
    8.6294    6.9692    0.0000 C   0  0
    7.9035    7.3839    0.0000 C   0  0
    7.1777    6.9692    0.0000 C   0  0
    6.4518    7.3839    0.0000 C   0  0
    5.7259    6.9692    0.0000 C   0  0
    5.0000    7.3839    0.0000 C   0  0
   22.2559   10.0515    0.0000 C   0  0
   21.5300    9.6357    0.0000 C   0  0
   20.8041   10.0515    0.0000 C   0  0
   20.0782    9.6357    0.0000 C   0  0
   19.3524   10.0515    0.0000 C   0  0
   18.6265   10.0515    0.0000 C   0  0
   17.9006    9.6357    0.0000 C   0  0
   17.1747   10.0515    0.0000 C   0  0
   16.4488   10.0515    0.0000 C   0  0
   15.7229    9.6357    0.0000 C   0  0
   14.9971   10.0515    0.0000 C   0  0
   14.2712   10.0515    0.0000 C   0  0
   13.5453    9.6357    0.0000 C   0  0
   12.8194   10.0515    0.0000 C   0  0
   12.0935   10.0515    0.0000 C   0  0
   11.3676    9.6357    0.0000 C   0  0
   10.6417   10.0515    0.0000 C   0  0
    9.9159    9.6357    0.0000 C   0  0
    9.1900   10.0515    0.0000 C   0  0
    8.4641    9.6357    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012495

> <Synonyms>
LMGL03012495

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012495

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25174

> <Molecular_Formula>
C68H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0511    7.3750    0.0000 C   0  0
   22.3333    6.9618    0.0000 C   0  0  1  0  0  0
   21.6159    7.3750    0.0000 C   0  0
   20.8982    6.9618    0.0000 O   0  0
   20.1807    7.3750    0.0000 C   0  0
   20.1807    8.2043    0.0000 O   0  0
   21.9186    6.2442    0.0000 O   0  0
   21.2011    5.8295    0.0000 C   0  0
   21.2011    5.0000    0.0000 O   0  0
   20.4836    6.2442    0.0000 C   0  0
   19.4632    6.9618    0.0000 C   0  0
   23.0511    8.2036    0.0000 O   0  0
   23.6369    8.7896    0.0000 C   0  0
   23.6369    9.6182    0.0000 C   0  0
   24.3546    8.3752    0.0000 O   0  0
   19.7606    5.8295    0.0000 C   0  0
   19.0374    6.2442    0.0000 C   0  0
   18.3143    5.8295    0.0000 C   0  0
   17.5911    6.2442    0.0000 C   0  0
   16.8679    5.8295    0.0000 C   0  0
   16.1448    6.2442    0.0000 C   0  0
   15.4216    5.8295    0.0000 C   0  0
   14.6984    6.2442    0.0000 C   0  0
   13.9753    5.8295    0.0000 C   0  0
   13.2521    6.2442    0.0000 C   0  0
   12.5289    5.8295    0.0000 C   0  0
   11.8058    5.8295    0.0000 C   0  0
   11.0826    6.2442    0.0000 C   0  0
   10.3594    5.8295    0.0000 C   0  0
    9.6363    6.2442    0.0000 C   0  0
    8.9131    5.8295    0.0000 C   0  0
    8.1900    6.2442    0.0000 C   0  0
    7.4668    5.8295    0.0000 C   0  0
    6.7436    6.2442    0.0000 C   0  0
    6.0205    5.8295    0.0000 C   0  0
   18.7401    7.3750    0.0000 C   0  0
   18.0170    6.9618    0.0000 C   0  0
   17.2938    7.3750    0.0000 C   0  0
   16.5706    6.9618    0.0000 C   0  0
   15.8475    7.3750    0.0000 C   0  0
   15.1243    6.9618    0.0000 C   0  0
   14.4011    7.3750    0.0000 C   0  0
   13.6780    6.9618    0.0000 C   0  0
   12.9548    7.3750    0.0000 C   0  0
   12.2316    6.9618    0.0000 C   0  0
   11.5085    7.3750    0.0000 C   0  0
   10.7853    6.9618    0.0000 C   0  0
   10.0621    7.3750    0.0000 C   0  0
    9.3390    6.9618    0.0000 C   0  0
    8.6158    7.3750    0.0000 C   0  0
    7.8927    6.9618    0.0000 C   0  0
    7.1695    7.3750    0.0000 C   0  0
    6.4463    6.9618    0.0000 C   0  0
    5.7232    7.3750    0.0000 C   0  0
    5.0000    6.9618    0.0000 C   0  0
   22.9144   10.0325    0.0000 C   0  0
   22.1912    9.6183    0.0000 C   0  0
   21.4681   10.0325    0.0000 C   0  0
   20.7449    9.6183    0.0000 C   0  0
   20.0217   10.0325    0.0000 C   0  0
   19.2986   10.0325    0.0000 C   0  0
   18.5754    9.6183    0.0000 C   0  0
   17.8522   10.0325    0.0000 C   0  0
   17.1291   10.0325    0.0000 C   0  0
   16.4059    9.6183    0.0000 C   0  0
   15.6827   10.0325    0.0000 C   0  0
   14.9596   10.0325    0.0000 C   0  0
   14.2364    9.6183    0.0000 C   0  0
   13.5132   10.0325    0.0000 C   0  0
   12.7901   10.0325    0.0000 C   0  0
   12.0669    9.6183    0.0000 C   0  0
   11.3438   10.0325    0.0000 C   0  0
   10.6206    9.6183    0.0000 C   0  0
    9.8974   10.0325    0.0000 C   0  0
    9.1743    9.6183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012496

> <Synonyms>
LMGL03012496

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012496

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25175

> <Molecular_Formula>
C69H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2562    7.4065    0.0000 C   0  0
   21.5290    6.9878    0.0000 C   0  0  1  0  0  0
   20.8020    7.4065    0.0000 C   0  0
   20.0748    6.9878    0.0000 O   0  0
   19.3478    7.4065    0.0000 C   0  0
   19.3478    8.2468    0.0000 O   0  0
   21.1088    6.2607    0.0000 O   0  0
   20.3817    5.8405    0.0000 C   0  0
   20.3817    5.0000    0.0000 O   0  0
   19.6548    6.2607    0.0000 C   0  0
   18.6208    6.9878    0.0000 C   0  0
   22.2562    8.2461    0.0000 O   0  0
   22.8498    8.8398    0.0000 C   0  0
   22.8498    9.6794    0.0000 C   0  0
   23.5770    8.4199    0.0000 O   0  0
   18.9221    5.8405    0.0000 C   0  0
   18.1894    6.2607    0.0000 C   0  0
   17.4566    5.8405    0.0000 C   0  0
   16.7239    6.2607    0.0000 C   0  0
   15.9912    5.8405    0.0000 C   0  0
   15.2584    5.8405    0.0000 C   0  0
   14.5257    6.2607    0.0000 C   0  0
   13.7929    5.8405    0.0000 C   0  0
   13.0602    5.8405    0.0000 C   0  0
   12.3274    6.2607    0.0000 C   0  0
   11.5947    5.8405    0.0000 C   0  0
   10.8620    5.8405    0.0000 C   0  0
   10.1292    6.2607    0.0000 C   0  0
    9.3965    5.8405    0.0000 C   0  0
    8.6637    5.8405    0.0000 C   0  0
    7.9310    6.2607    0.0000 C   0  0
    7.1982    5.8405    0.0000 C   0  0
    6.4655    5.8405    0.0000 C   0  0
    5.7327    6.2607    0.0000 C   0  0
    5.0000    5.8405    0.0000 C   0  0
   17.8881    7.4065    0.0000 C   0  0
   17.1554    6.9878    0.0000 C   0  0
   16.4227    7.4065    0.0000 C   0  0
   15.6899    6.9878    0.0000 C   0  0
   14.9572    7.4065    0.0000 C   0  0
   14.2244    6.9878    0.0000 C   0  0
   13.4917    7.4065    0.0000 C   0  0
   12.7589    6.9878    0.0000 C   0  0
   12.0262    7.4065    0.0000 C   0  0
   11.2935    7.4065    0.0000 C   0  0
   10.5607    6.9878    0.0000 C   0  0
    9.8280    7.4065    0.0000 C   0  0
    9.0952    7.4065    0.0000 C   0  0
    8.3625    6.9878    0.0000 C   0  0
    7.6297    7.4065    0.0000 C   0  0
    6.8970    6.9878    0.0000 C   0  0
    6.1642    7.4065    0.0000 C   0  0
    5.4315    6.9878    0.0000 C   0  0
   22.1177   10.0992    0.0000 C   0  0
   21.3850    9.6795    0.0000 C   0  0
   20.6522   10.0992    0.0000 C   0  0
   19.9195    9.6795    0.0000 C   0  0
   19.1867   10.0992    0.0000 C   0  0
   18.4540   10.0992    0.0000 C   0  0
   17.7212    9.6795    0.0000 C   0  0
   16.9885   10.0992    0.0000 C   0  0
   16.2558   10.0992    0.0000 C   0  0
   15.5230    9.6795    0.0000 C   0  0
   14.7903   10.0992    0.0000 C   0  0
   14.0575   10.0992    0.0000 C   0  0
   13.3248    9.6795    0.0000 C   0  0
   12.5920   10.0992    0.0000 C   0  0
   11.8593   10.0992    0.0000 C   0  0
   11.1266    9.6795    0.0000 C   0  0
   10.3938   10.0992    0.0000 C   0  0
    9.6611   10.0992    0.0000 C   0  0
    8.9283    9.6795    0.0000 C   0  0
    8.1956   10.0992    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012497

> <Synonyms>
LMGL03012497

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012497

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25176

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2560    7.4064    0.0000 C   0  0
   21.5288    6.9877    0.0000 C   0  0  1  0  0  0
   20.8018    7.4064    0.0000 C   0  0
   20.0746    6.9877    0.0000 O   0  0
   19.3477    7.4064    0.0000 C   0  0
   19.3477    8.2467    0.0000 O   0  0
   21.1086    6.2607    0.0000 O   0  0
   20.3815    5.8405    0.0000 C   0  0
   20.3815    5.0000    0.0000 O   0  0
   19.6546    6.2607    0.0000 C   0  0
   18.6206    6.9877    0.0000 C   0  0
   22.2560    8.2460    0.0000 O   0  0
   22.8496    8.8397    0.0000 C   0  0
   22.8496    9.6793    0.0000 C   0  0
   23.5768    8.4198    0.0000 O   0  0
   18.9220    5.8405    0.0000 C   0  0
   18.1892    6.2607    0.0000 C   0  0
   17.4565    5.8405    0.0000 C   0  0
   16.7238    6.2607    0.0000 C   0  0
   15.9910    5.8405    0.0000 C   0  0
   15.2583    5.8405    0.0000 C   0  0
   14.5255    6.2607    0.0000 C   0  0
   13.7928    5.8405    0.0000 C   0  0
   13.0601    5.8405    0.0000 C   0  0
   12.3273    6.2607    0.0000 C   0  0
   11.5946    5.8405    0.0000 C   0  0
   10.8619    5.8405    0.0000 C   0  0
   10.1291    6.2607    0.0000 C   0  0
    9.3964    5.8405    0.0000 C   0  0
    8.6637    5.8405    0.0000 C   0  0
    7.9309    6.2607    0.0000 C   0  0
    7.1982    5.8405    0.0000 C   0  0
    6.4655    6.2607    0.0000 C   0  0
    5.7327    5.8405    0.0000 C   0  0
    5.0000    6.2607    0.0000 C   0  0
   17.8880    7.4064    0.0000 C   0  0
   17.1553    6.9877    0.0000 C   0  0
   16.4225    7.4064    0.0000 C   0  0
   15.6898    6.9877    0.0000 C   0  0
   14.9570    7.4064    0.0000 C   0  0
   14.2243    6.9877    0.0000 C   0  0
   13.4916    6.9877    0.0000 C   0  0
   12.7588    7.4064    0.0000 C   0  0
   12.0261    6.9877    0.0000 C   0  0
   11.2934    6.9877    0.0000 C   0  0
   10.5606    7.4064    0.0000 C   0  0
    9.8279    6.9877    0.0000 C   0  0
    9.0952    6.9877    0.0000 C   0  0
    8.3624    7.4064    0.0000 C   0  0
    7.6297    6.9877    0.0000 C   0  0
    6.8970    7.4064    0.0000 C   0  0
    6.1642    6.9877    0.0000 C   0  0
    5.4315    7.4064    0.0000 C   0  0
   22.1175   10.0991    0.0000 C   0  0
   21.3848    9.6794    0.0000 C   0  0
   20.6520   10.0991    0.0000 C   0  0
   19.9193    9.6794    0.0000 C   0  0
   19.1866   10.0991    0.0000 C   0  0
   18.4538   10.0991    0.0000 C   0  0
   17.7211    9.6794    0.0000 C   0  0
   16.9884   10.0991    0.0000 C   0  0
   16.2556   10.0991    0.0000 C   0  0
   15.5229    9.6794    0.0000 C   0  0
   14.7901   10.0991    0.0000 C   0  0
   14.0574   10.0991    0.0000 C   0  0
   13.3247    9.6794    0.0000 C   0  0
   12.5919   10.0991    0.0000 C   0  0
   11.8592   10.0991    0.0000 C   0  0
   11.1265    9.6794    0.0000 C   0  0
   10.3937   10.0991    0.0000 C   0  0
    9.6610   10.0991    0.0000 C   0  0
    8.9283    9.6794    0.0000 C   0  0
    8.1955   10.0991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012498

> <Synonyms>
LMGL03012498

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012498

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25177

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2238    7.4019    0.0000 C   0  0
   21.4979    6.9840    0.0000 C   0  0  1  0  0  0
   20.7723    7.4019    0.0000 C   0  0
   20.0464    6.9840    0.0000 O   0  0
   19.3209    7.4019    0.0000 C   0  0
   19.3209    8.2407    0.0000 O   0  0
   21.0785    6.2584    0.0000 O   0  0
   20.3528    5.8389    0.0000 C   0  0
   20.3528    5.0000    0.0000 O   0  0
   19.6272    6.2584    0.0000 C   0  0
   18.5952    6.9840    0.0000 C   0  0
   22.2238    8.2400    0.0000 O   0  0
   22.8163    8.8326    0.0000 C   0  0
   22.8163    9.6706    0.0000 C   0  0
   23.5421    8.4134    0.0000 O   0  0
   18.8960    5.8389    0.0000 C   0  0
   18.1646    6.2584    0.0000 C   0  0
   17.4332    5.8389    0.0000 C   0  0
   16.7019    6.2584    0.0000 C   0  0
   15.9705    5.8389    0.0000 C   0  0
   15.2391    6.2584    0.0000 C   0  0
   14.5078    5.8389    0.0000 C   0  0
   13.7764    6.2584    0.0000 C   0  0
   13.0450    5.8389    0.0000 C   0  0
   12.3137    6.2584    0.0000 C   0  0
   11.5823    5.8389    0.0000 C   0  0
   10.8509    5.8389    0.0000 C   0  0
   10.1196    6.2584    0.0000 C   0  0
    9.3882    5.8389    0.0000 C   0  0
    8.6568    5.8389    0.0000 C   0  0
    7.9255    6.2584    0.0000 C   0  0
    7.1941    5.8389    0.0000 C   0  0
    6.4627    6.2584    0.0000 C   0  0
    5.7314    5.8389    0.0000 C   0  0
    5.0000    6.2584    0.0000 C   0  0
   17.8639    7.4019    0.0000 C   0  0
   17.1325    6.9840    0.0000 C   0  0
   16.4012    7.4019    0.0000 C   0  0
   15.6698    7.4019    0.0000 C   0  0
   14.9385    6.9840    0.0000 C   0  0
   14.2071    7.4019    0.0000 C   0  0
   13.4757    7.4019    0.0000 C   0  0
   12.7444    6.9840    0.0000 C   0  0
   12.0130    7.4019    0.0000 C   0  0
   11.2816    7.4019    0.0000 C   0  0
   10.5503    6.9840    0.0000 C   0  0
    9.8189    7.4019    0.0000 C   0  0
    9.0875    7.4019    0.0000 C   0  0
    8.3562    6.9840    0.0000 C   0  0
    7.6248    7.4019    0.0000 C   0  0
    6.8934    6.9840    0.0000 C   0  0
    6.1621    7.4019    0.0000 C   0  0
    5.4307    6.9840    0.0000 C   0  0
   22.0855   10.0896    0.0000 C   0  0
   21.3542    9.6707    0.0000 C   0  0
   20.6228   10.0896    0.0000 C   0  0
   19.8914    9.6707    0.0000 C   0  0
   19.1601   10.0896    0.0000 C   0  0
   18.4287   10.0896    0.0000 C   0  0
   17.6973    9.6707    0.0000 C   0  0
   16.9660   10.0896    0.0000 C   0  0
   16.2346   10.0896    0.0000 C   0  0
   15.5032    9.6707    0.0000 C   0  0
   14.7719   10.0896    0.0000 C   0  0
   14.0405   10.0896    0.0000 C   0  0
   13.3091    9.6707    0.0000 C   0  0
   12.5778   10.0896    0.0000 C   0  0
   11.8464   10.0896    0.0000 C   0  0
   11.1150    9.6707    0.0000 C   0  0
   10.3837   10.0896    0.0000 C   0  0
    9.6523   10.0896    0.0000 C   0  0
    8.9209    9.6707    0.0000 C   0  0
    8.1896   10.0896    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012499

> <Synonyms>
LMGL03012499

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012499

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25178

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2877    7.4108    0.0000 C   0  0
   21.5591    6.9914    0.0000 C   0  0  1  0  0  0
   20.8309    7.4108    0.0000 C   0  0
   20.1023    6.9914    0.0000 O   0  0
   19.3740    7.4108    0.0000 C   0  0
   19.3740    8.2527    0.0000 O   0  0
   21.1381    6.2630    0.0000 O   0  0
   20.4098    5.8421    0.0000 C   0  0
   20.4098    5.0000    0.0000 O   0  0
   19.6815    6.2630    0.0000 C   0  0
   18.6456    6.9914    0.0000 C   0  0
   22.2877    8.2520    0.0000 O   0  0
   22.8824    8.8468    0.0000 C   0  0
   22.8824    9.6879    0.0000 C   0  0
   23.6109    8.4261    0.0000 O   0  0
   18.9475    5.8421    0.0000 C   0  0
   18.2134    6.2630    0.0000 C   0  0
   17.4794    5.8421    0.0000 C   0  0
   16.7453    6.2630    0.0000 C   0  0
   16.0112    5.8421    0.0000 C   0  0
   15.2771    6.2630    0.0000 C   0  0
   14.5430    5.8421    0.0000 C   0  0
   13.8090    6.2630    0.0000 C   0  0
   13.0749    6.2630    0.0000 C   0  0
   12.3408    5.8421    0.0000 C   0  0
   11.6067    6.2630    0.0000 C   0  0
   10.8726    6.2630    0.0000 C   0  0
   10.1386    5.8421    0.0000 C   0  0
    9.4045    6.2630    0.0000 C   0  0
    8.6704    6.2630    0.0000 C   0  0
    7.9363    5.8421    0.0000 C   0  0
    7.2022    6.2630    0.0000 C   0  0
    6.4682    5.8421    0.0000 C   0  0
    5.7341    6.2630    0.0000 C   0  0
    5.0000    5.8421    0.0000 C   0  0
   17.9117    7.4108    0.0000 C   0  0
   17.1776    6.9914    0.0000 C   0  0
   16.4435    7.4108    0.0000 C   0  0
   15.7094    7.4108    0.0000 C   0  0
   14.9753    6.9914    0.0000 C   0  0
   14.2413    7.4108    0.0000 C   0  0
   13.5072    7.4108    0.0000 C   0  0
   12.7731    6.9914    0.0000 C   0  0
   12.0390    7.4108    0.0000 C   0  0
   11.3049    7.4108    0.0000 C   0  0
   10.5709    6.9914    0.0000 C   0  0
    9.8368    7.4108    0.0000 C   0  0
    9.1027    7.4108    0.0000 C   0  0
    8.3686    6.9914    0.0000 C   0  0
    7.6345    7.4108    0.0000 C   0  0
    6.9005    7.4108    0.0000 C   0  0
    6.1664    6.9914    0.0000 C   0  0
    5.4323    7.4108    0.0000 C   0  0
   22.1489   10.1085    0.0000 C   0  0
   21.4149    9.6880    0.0000 C   0  0
   20.6808   10.1085    0.0000 C   0  0
   19.9467    9.6880    0.0000 C   0  0
   19.2126   10.1085    0.0000 C   0  0
   18.4785   10.1085    0.0000 C   0  0
   17.7445    9.6880    0.0000 C   0  0
   17.0104   10.1085    0.0000 C   0  0
   16.2763   10.1085    0.0000 C   0  0
   15.5422    9.6880    0.0000 C   0  0
   14.8081   10.1085    0.0000 C   0  0
   14.0741   10.1085    0.0000 C   0  0
   13.3400    9.6880    0.0000 C   0  0
   12.6059   10.1085    0.0000 C   0  0
   11.8718   10.1085    0.0000 C   0  0
   11.1377    9.6880    0.0000 C   0  0
   10.4036   10.1085    0.0000 C   0  0
    9.6696   10.1085    0.0000 C   0  0
    8.9355    9.6880    0.0000 C   0  0
    8.2014   10.1085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012500

> <Synonyms>
LMGL03012500

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012500

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25179

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3615    7.3796    0.0000 C   0  0
   21.6424    6.9656    0.0000 C   0  0  1  0  0  0
   20.9235    7.3796    0.0000 C   0  0
   20.2044    6.9656    0.0000 O   0  0
   19.4856    7.3796    0.0000 C   0  0
   19.4856    8.2105    0.0000 O   0  0
   21.2269    6.2467    0.0000 O   0  0
   20.5079    5.8311    0.0000 C   0  0
   20.5079    5.0000    0.0000 O   0  0
   19.7891    6.2467    0.0000 C   0  0
   18.7667    6.9656    0.0000 C   0  0
   22.3615    8.2098    0.0000 O   0  0
   22.9485    8.7969    0.0000 C   0  0
   22.9485    9.6272    0.0000 C   0  0
   23.6675    8.3817    0.0000 O   0  0
   19.0646    5.8311    0.0000 C   0  0
   18.3401    6.2467    0.0000 C   0  0
   17.6155    5.8311    0.0000 C   0  0
   16.8909    6.2467    0.0000 C   0  0
   16.1664    5.8311    0.0000 C   0  0
   15.4418    6.2467    0.0000 C   0  0
   14.7172    5.8311    0.0000 C   0  0
   13.9927    6.2467    0.0000 C   0  0
   13.2681    5.8311    0.0000 C   0  0
   12.5435    6.2467    0.0000 C   0  0
   11.8190    5.8311    0.0000 C   0  0
   11.0944    5.8311    0.0000 C   0  0
   10.3698    6.2467    0.0000 C   0  0
    9.6453    5.8311    0.0000 C   0  0
    8.9207    6.2467    0.0000 C   0  0
    8.1961    5.8311    0.0000 C   0  0
    7.4716    6.2467    0.0000 C   0  0
    6.7470    5.8311    0.0000 C   0  0
    6.0224    6.2467    0.0000 C   0  0
    5.2979    5.8311    0.0000 C   0  0
   18.0422    7.3796    0.0000 C   0  0
   17.3176    6.9656    0.0000 C   0  0
   16.5931    7.3796    0.0000 C   0  0
   15.8685    6.9656    0.0000 C   0  0
   15.1439    7.3796    0.0000 C   0  0
   14.4194    6.9656    0.0000 C   0  0
   13.6948    7.3796    0.0000 C   0  0
   12.9702    6.9656    0.0000 C   0  0
   12.2457    7.3796    0.0000 C   0  0
   11.5211    6.9656    0.0000 C   0  0
   10.7965    7.3796    0.0000 C   0  0
   10.0720    6.9656    0.0000 C   0  0
    9.3474    7.3796    0.0000 C   0  0
    8.6228    6.9656    0.0000 C   0  0
    7.8983    7.3796    0.0000 C   0  0
    7.1737    6.9656    0.0000 C   0  0
    6.4491    7.3796    0.0000 C   0  0
    5.7246    6.9656    0.0000 C   0  0
    5.0000    7.3796    0.0000 C   0  0
   22.2245   10.0423    0.0000 C   0  0
   21.5000    9.6273    0.0000 C   0  0
   20.7754   10.0423    0.0000 C   0  0
   20.0508    9.6273    0.0000 C   0  0
   19.3263   10.0423    0.0000 C   0  0
   18.6017   10.0423    0.0000 C   0  0
   17.8771    9.6273    0.0000 C   0  0
   17.1526   10.0423    0.0000 C   0  0
   16.4280   10.0423    0.0000 C   0  0
   15.7035    9.6273    0.0000 C   0  0
   14.9789   10.0423    0.0000 C   0  0
   14.2543   10.0423    0.0000 C   0  0
   13.5298    9.6273    0.0000 C   0  0
   12.8052   10.0423    0.0000 C   0  0
   12.0806   10.0423    0.0000 C   0  0
   11.3561    9.6273    0.0000 C   0  0
   10.6315   10.0423    0.0000 C   0  0
    9.9069   10.0423    0.0000 C   0  0
    9.1824    9.6273    0.0000 C   0  0
    8.4578   10.0423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012501

> <Synonyms>
LMGL03012501

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012501

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25180

> <Molecular_Formula>
C68H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0510    7.3750    0.0000 C   0  0
   22.3333    6.9618    0.0000 C   0  0  1  0  0  0
   21.6158    7.3750    0.0000 C   0  0
   20.8981    6.9618    0.0000 O   0  0
   20.1807    7.3750    0.0000 C   0  0
   20.1807    8.2043    0.0000 O   0  0
   21.9186    6.2442    0.0000 O   0  0
   21.2010    5.8295    0.0000 C   0  0
   21.2010    5.0000    0.0000 O   0  0
   20.4836    6.2442    0.0000 C   0  0
   19.4631    6.9618    0.0000 C   0  0
   23.0510    8.2036    0.0000 O   0  0
   23.6369    8.7896    0.0000 C   0  0
   23.6369    9.6182    0.0000 C   0  0
   24.3545    8.3752    0.0000 O   0  0
   19.7605    5.8295    0.0000 C   0  0
   19.0374    6.2442    0.0000 C   0  0
   18.3142    5.8295    0.0000 C   0  0
   17.5910    6.2442    0.0000 C   0  0
   16.8679    5.8295    0.0000 C   0  0
   16.1447    6.2442    0.0000 C   0  0
   15.4216    5.8295    0.0000 C   0  0
   14.6984    6.2442    0.0000 C   0  0
   13.9752    5.8295    0.0000 C   0  0
   13.2521    6.2442    0.0000 C   0  0
   12.5289    5.8295    0.0000 C   0  0
   11.8058    6.2442    0.0000 C   0  0
   11.0826    5.8295    0.0000 C   0  0
   10.3594    6.2442    0.0000 C   0  0
    9.6363    5.8295    0.0000 C   0  0
    8.9131    6.2442    0.0000 C   0  0
    8.1899    5.8295    0.0000 C   0  0
    7.4668    6.2442    0.0000 C   0  0
    6.7436    5.8295    0.0000 C   0  0
    6.0205    6.2442    0.0000 C   0  0
   18.7401    7.3750    0.0000 C   0  0
   18.0169    6.9618    0.0000 C   0  0
   17.2937    7.3750    0.0000 C   0  0
   16.5706    6.9618    0.0000 C   0  0
   15.8474    7.3750    0.0000 C   0  0
   15.1243    6.9618    0.0000 C   0  0
   14.4011    7.3750    0.0000 C   0  0
   13.6779    6.9618    0.0000 C   0  0
   12.9548    7.3750    0.0000 C   0  0
   12.2316    6.9618    0.0000 C   0  0
   11.5085    7.3750    0.0000 C   0  0
   10.7853    6.9618    0.0000 C   0  0
   10.0621    7.3750    0.0000 C   0  0
    9.3390    6.9618    0.0000 C   0  0
    8.6158    7.3750    0.0000 C   0  0
    7.8926    6.9618    0.0000 C   0  0
    7.1695    7.3750    0.0000 C   0  0
    6.4463    6.9618    0.0000 C   0  0
    5.7232    7.3750    0.0000 C   0  0
    5.0000    6.9618    0.0000 C   0  0
   22.9143   10.0325    0.0000 C   0  0
   22.1912    9.6183    0.0000 C   0  0
   21.4680   10.0325    0.0000 C   0  0
   20.7448    9.6183    0.0000 C   0  0
   20.0217   10.0325    0.0000 C   0  0
   19.2985   10.0325    0.0000 C   0  0
   18.5753    9.6183    0.0000 C   0  0
   17.8522   10.0325    0.0000 C   0  0
   17.1290   10.0325    0.0000 C   0  0
   16.4059    9.6183    0.0000 C   0  0
   15.6827   10.0325    0.0000 C   0  0
   14.9595   10.0325    0.0000 C   0  0
   14.2364    9.6183    0.0000 C   0  0
   13.5132   10.0325    0.0000 C   0  0
   12.7901   10.0325    0.0000 C   0  0
   12.0669    9.6183    0.0000 C   0  0
   11.3437   10.0325    0.0000 C   0  0
   10.6206   10.0325    0.0000 C   0  0
    9.8974    9.6183    0.0000 C   0  0
    9.1742   10.0325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012502

> <Synonyms>
LMGL03012502

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012502

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25181

> <Molecular_Formula>
C69H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.93979

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2566    7.4065    0.0000 C   0  0
   21.5293    6.9878    0.0000 C   0  0  1  0  0  0
   20.8024    7.4065    0.0000 C   0  0
   20.0751    6.9878    0.0000 O   0  0
   19.3481    7.4065    0.0000 C   0  0
   19.3481    8.2468    0.0000 O   0  0
   21.1091    6.2608    0.0000 O   0  0
   20.3820    5.8405    0.0000 C   0  0
   20.3820    5.0000    0.0000 O   0  0
   19.6551    6.2608    0.0000 C   0  0
   18.6211    6.9878    0.0000 C   0  0
   22.2566    8.2461    0.0000 O   0  0
   22.8502    8.8399    0.0000 C   0  0
   22.8502    9.6795    0.0000 C   0  0
   23.5774    8.4200    0.0000 O   0  0
   18.9224    5.8405    0.0000 C   0  0
   18.1897    6.2608    0.0000 C   0  0
   17.4569    6.2608    0.0000 C   0  0
   16.7241    5.8405    0.0000 C   0  0
   15.9914    6.2608    0.0000 C   0  0
   15.2586    6.2608    0.0000 C   0  0
   14.5259    5.8405    0.0000 C   0  0
   13.7931    6.2608    0.0000 C   0  0
   13.0604    6.2608    0.0000 C   0  0
   12.3276    5.8405    0.0000 C   0  0
   11.5948    6.2608    0.0000 C   0  0
   10.8621    6.2608    0.0000 C   0  0
   10.1293    5.8405    0.0000 C   0  0
    9.3966    6.2608    0.0000 C   0  0
    8.6638    6.2608    0.0000 C   0  0
    7.9310    5.8405    0.0000 C   0  0
    7.1983    6.2608    0.0000 C   0  0
    6.4655    6.2608    0.0000 C   0  0
    5.7328    5.8405    0.0000 C   0  0
    5.0000    6.2608    0.0000 C   0  0
   17.8884    7.4065    0.0000 C   0  0
   17.1557    6.9878    0.0000 C   0  0
   16.4229    7.4065    0.0000 C   0  0
   15.6901    6.9878    0.0000 C   0  0
   14.9574    7.4065    0.0000 C   0  0
   14.2246    6.9878    0.0000 C   0  0
   13.4919    7.4065    0.0000 C   0  0
   12.7591    6.9878    0.0000 C   0  0
   12.0263    7.4065    0.0000 C   0  0
   11.2936    6.9878    0.0000 C   0  0
   10.5608    7.4065    0.0000 C   0  0
    9.8281    6.9878    0.0000 C   0  0
    9.0953    7.4065    0.0000 C   0  0
    8.3626    6.9878    0.0000 C   0  0
    7.6298    7.4065    0.0000 C   0  0
    6.8970    6.9878    0.0000 C   0  0
    6.1643    7.4065    0.0000 C   0  0
    5.4315    6.9878    0.0000 C   0  0
   22.1181   10.0993    0.0000 C   0  0
   21.3853    9.6796    0.0000 C   0  0
   20.6526    9.6796    0.0000 C   0  0
   19.9198   10.0993    0.0000 C   0  0
   19.1870    9.6796    0.0000 C   0  0
   18.4543    9.6796    0.0000 C   0  0
   17.7215   10.0993    0.0000 C   0  0
   16.9888    9.6796    0.0000 C   0  0
   16.2560    9.6796    0.0000 C   0  0
   15.5232   10.0993    0.0000 C   0  0
   14.7905    9.6796    0.0000 C   0  0
   14.0577    9.6796    0.0000 C   0  0
   13.3250   10.0993    0.0000 C   0  0
   12.5922    9.6796    0.0000 C   0  0
   11.8594    9.6796    0.0000 C   0  0
   11.1267   10.0993    0.0000 C   0  0
   10.3939    9.6796    0.0000 C   0  0
    9.6612    9.6796    0.0000 C   0  0
    8.9284   10.0993    0.0000 C   0  0
    8.1956    9.6796    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012503

> <Synonyms>
LMGL03012503

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012503

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25182

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2564    7.4065    0.0000 C   0  0
   21.5291    6.9878    0.0000 C   0  0  1  0  0  0
   20.8022    7.4065    0.0000 C   0  0
   20.0749    6.9878    0.0000 O   0  0
   19.3480    7.4065    0.0000 C   0  0
   19.3480    8.2468    0.0000 O   0  0
   21.1089    6.2607    0.0000 O   0  0
   20.3818    5.8405    0.0000 C   0  0
   20.3818    5.0000    0.0000 O   0  0
   19.6549    6.2607    0.0000 C   0  0
   18.6209    6.9878    0.0000 C   0  0
   22.2564    8.2461    0.0000 O   0  0
   22.8500    8.8398    0.0000 C   0  0
   22.8500    9.6794    0.0000 C   0  0
   23.5771    8.4199    0.0000 O   0  0
   18.9223    5.8405    0.0000 C   0  0
   18.1895    6.2607    0.0000 C   0  0
   17.4567    5.8405    0.0000 C   0  0
   16.7240    6.2607    0.0000 C   0  0
   15.9913    5.8405    0.0000 C   0  0
   15.2585    5.8405    0.0000 C   0  0
   14.5258    6.2607    0.0000 C   0  0
   13.7930    5.8405    0.0000 C   0  0
   13.0603    5.8405    0.0000 C   0  0
   12.3275    6.2607    0.0000 C   0  0
   11.5948    5.8405    0.0000 C   0  0
   10.8620    5.8405    0.0000 C   0  0
   10.1292    6.2607    0.0000 C   0  0
    9.3965    5.8405    0.0000 C   0  0
    8.6638    5.8405    0.0000 C   0  0
    7.9310    6.2607    0.0000 C   0  0
    7.1982    5.8405    0.0000 C   0  0
    6.4655    5.8405    0.0000 C   0  0
    5.7328    6.2607    0.0000 C   0  0
    5.0000    5.8405    0.0000 C   0  0
   17.8883    7.4065    0.0000 C   0  0
   17.1555    6.9878    0.0000 C   0  0
   16.4228    7.4065    0.0000 C   0  0
   15.6900    6.9878    0.0000 C   0  0
   14.9573    7.4065    0.0000 C   0  0
   14.2245    6.9878    0.0000 C   0  0
   13.4918    7.4065    0.0000 C   0  0
   12.7590    6.9878    0.0000 C   0  0
   12.0263    7.4065    0.0000 C   0  0
   11.2935    7.4065    0.0000 C   0  0
   10.5608    6.9878    0.0000 C   0  0
    9.8280    7.4065    0.0000 C   0  0
    9.0953    6.9878    0.0000 C   0  0
    8.3625    7.4065    0.0000 C   0  0
    7.6298    6.9878    0.0000 C   0  0
    6.8970    7.4065    0.0000 C   0  0
    6.1643    6.9878    0.0000 C   0  0
    5.4315    7.4065    0.0000 C   0  0
   22.1179   10.0992    0.0000 C   0  0
   21.3851    9.6795    0.0000 C   0  0
   20.6524    9.6795    0.0000 C   0  0
   19.9196   10.0992    0.0000 C   0  0
   19.1869    9.6795    0.0000 C   0  0
   18.4541    9.6795    0.0000 C   0  0
   17.7214   10.0992    0.0000 C   0  0
   16.9886    9.6795    0.0000 C   0  0
   16.2559    9.6795    0.0000 C   0  0
   15.5231   10.0992    0.0000 C   0  0
   14.7904    9.6795    0.0000 C   0  0
   14.0576    9.6795    0.0000 C   0  0
   13.3249   10.0992    0.0000 C   0  0
   12.5921    9.6795    0.0000 C   0  0
   11.8594    9.6795    0.0000 C   0  0
   11.1266   10.0992    0.0000 C   0  0
   10.3939    9.6795    0.0000 C   0  0
    9.6611    9.6795    0.0000 C   0  0
    8.9284   10.0992    0.0000 C   0  0
    8.1956    9.6795    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012504

> <Synonyms>
LMGL03012504

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012504

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25183

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2561    7.4064    0.0000 C   0  0
   21.5289    6.9878    0.0000 C   0  0  1  0  0  0
   20.8020    7.4064    0.0000 C   0  0
   20.0747    6.9878    0.0000 O   0  0
   19.3478    7.4064    0.0000 C   0  0
   19.3478    8.2468    0.0000 O   0  0
   21.1087    6.2607    0.0000 O   0  0
   20.3817    5.8405    0.0000 C   0  0
   20.3817    5.0000    0.0000 O   0  0
   19.6547    6.2607    0.0000 C   0  0
   18.6207    6.9878    0.0000 C   0  0
   22.2561    8.2460    0.0000 O   0  0
   22.8498    8.8398    0.0000 C   0  0
   22.8498    9.6794    0.0000 C   0  0
   23.5769    8.4199    0.0000 O   0  0
   18.9221    5.8405    0.0000 C   0  0
   18.1893    6.2607    0.0000 C   0  0
   17.4566    5.8405    0.0000 C   0  0
   16.7239    6.2607    0.0000 C   0  0
   15.9911    5.8405    0.0000 C   0  0
   15.2584    5.8405    0.0000 C   0  0
   14.5256    6.2607    0.0000 C   0  0
   13.7929    5.8405    0.0000 C   0  0
   13.0601    5.8405    0.0000 C   0  0
   12.3274    6.2607    0.0000 C   0  0
   11.5947    5.8405    0.0000 C   0  0
   10.8619    5.8405    0.0000 C   0  0
   10.1292    6.2607    0.0000 C   0  0
    9.3964    5.8405    0.0000 C   0  0
    8.6637    5.8405    0.0000 C   0  0
    7.9310    6.2607    0.0000 C   0  0
    7.1982    5.8405    0.0000 C   0  0
    6.4655    6.2607    0.0000 C   0  0
    5.7327    5.8405    0.0000 C   0  0
    5.0000    6.2607    0.0000 C   0  0
   17.8881    7.4064    0.0000 C   0  0
   17.1554    6.9878    0.0000 C   0  0
   16.4226    7.4064    0.0000 C   0  0
   15.6899    6.9878    0.0000 C   0  0
   14.9571    7.4064    0.0000 C   0  0
   14.2244    6.9878    0.0000 C   0  0
   13.4917    7.4064    0.0000 C   0  0
   12.7589    6.9878    0.0000 C   0  0
   12.0262    7.4064    0.0000 C   0  0
   11.2934    7.4064    0.0000 C   0  0
   10.5607    6.9878    0.0000 C   0  0
    9.8279    7.4064    0.0000 C   0  0
    9.0952    7.4064    0.0000 C   0  0
    8.3625    6.9878    0.0000 C   0  0
    7.6297    7.4064    0.0000 C   0  0
    6.8970    6.9878    0.0000 C   0  0
    6.1642    7.4064    0.0000 C   0  0
    5.4315    6.9878    0.0000 C   0  0
   22.1176   10.0992    0.0000 C   0  0
   21.3849    9.6795    0.0000 C   0  0
   20.6522    9.6795    0.0000 C   0  0
   19.9194   10.0992    0.0000 C   0  0
   19.1867    9.6795    0.0000 C   0  0
   18.4539    9.6795    0.0000 C   0  0
   17.7212   10.0992    0.0000 C   0  0
   16.9885    9.6795    0.0000 C   0  0
   16.2557    9.6795    0.0000 C   0  0
   15.5230   10.0992    0.0000 C   0  0
   14.7902    9.6795    0.0000 C   0  0
   14.0575    9.6795    0.0000 C   0  0
   13.3247   10.0992    0.0000 C   0  0
   12.5920    9.6795    0.0000 C   0  0
   11.8593    9.6795    0.0000 C   0  0
   11.1265   10.0992    0.0000 C   0  0
   10.3938    9.6795    0.0000 C   0  0
    9.6610    9.6795    0.0000 C   0  0
    8.9283   10.0992    0.0000 C   0  0
    8.1956    9.6795    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012505

> <Synonyms>
LMGL03012505

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012505

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25184

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2239    7.4019    0.0000 C   0  0
   21.4980    6.9841    0.0000 C   0  0  1  0  0  0
   20.7724    7.4019    0.0000 C   0  0
   20.0466    6.9841    0.0000 O   0  0
   19.3210    7.4019    0.0000 C   0  0
   19.3210    8.2407    0.0000 O   0  0
   21.0786    6.2584    0.0000 O   0  0
   20.3529    5.8389    0.0000 C   0  0
   20.3529    5.0000    0.0000 O   0  0
   19.6273    6.2584    0.0000 C   0  0
   18.5953    6.9841    0.0000 C   0  0
   22.2239    8.2400    0.0000 O   0  0
   22.8164    8.8326    0.0000 C   0  0
   22.8164    9.6706    0.0000 C   0  0
   23.5422    8.4135    0.0000 O   0  0
   18.8961    5.8389    0.0000 C   0  0
   18.1647    6.2584    0.0000 C   0  0
   17.4333    5.8389    0.0000 C   0  0
   16.7020    6.2584    0.0000 C   0  0
   15.9706    5.8389    0.0000 C   0  0
   15.2392    6.2584    0.0000 C   0  0
   14.5078    5.8389    0.0000 C   0  0
   13.7765    6.2584    0.0000 C   0  0
   13.0451    5.8389    0.0000 C   0  0
   12.3137    6.2584    0.0000 C   0  0
   11.5823    5.8389    0.0000 C   0  0
   10.8510    5.8389    0.0000 C   0  0
   10.1196    6.2584    0.0000 C   0  0
    9.3882    5.8389    0.0000 C   0  0
    8.6569    5.8389    0.0000 C   0  0
    7.9255    6.2584    0.0000 C   0  0
    7.1941    5.8389    0.0000 C   0  0
    6.4627    6.2584    0.0000 C   0  0
    5.7314    5.8389    0.0000 C   0  0
    5.0000    6.2584    0.0000 C   0  0
   17.8640    7.4019    0.0000 C   0  0
   17.1327    6.9841    0.0000 C   0  0
   16.4013    7.4019    0.0000 C   0  0
   15.6699    6.9841    0.0000 C   0  0
   14.9385    7.4019    0.0000 C   0  0
   14.2072    6.9841    0.0000 C   0  0
   13.4758    6.9841    0.0000 C   0  0
   12.7444    7.4019    0.0000 C   0  0
   12.0130    6.9841    0.0000 C   0  0
   11.2817    6.9841    0.0000 C   0  0
   10.5503    7.4019    0.0000 C   0  0
    9.8189    6.9841    0.0000 C   0  0
    9.0876    6.9841    0.0000 C   0  0
    8.3562    7.4019    0.0000 C   0  0
    7.6248    6.9841    0.0000 C   0  0
    6.8934    7.4019    0.0000 C   0  0
    6.1621    6.9841    0.0000 C   0  0
    5.4307    7.4019    0.0000 C   0  0
   22.0857   10.0896    0.0000 C   0  0
   21.3543    9.6707    0.0000 C   0  0
   20.6229    9.6707    0.0000 C   0  0
   19.8916   10.0896    0.0000 C   0  0
   19.1602    9.6707    0.0000 C   0  0
   18.4288    9.6707    0.0000 C   0  0
   17.6974   10.0896    0.0000 C   0  0
   16.9661    9.6707    0.0000 C   0  0
   16.2347    9.6707    0.0000 C   0  0
   15.5033   10.0896    0.0000 C   0  0
   14.7719    9.6707    0.0000 C   0  0
   14.0406    9.6707    0.0000 C   0  0
   13.3092   10.0896    0.0000 C   0  0
   12.5778    9.6707    0.0000 C   0  0
   11.8465    9.6707    0.0000 C   0  0
   11.1151   10.0896    0.0000 C   0  0
   10.3837    9.6707    0.0000 C   0  0
    9.6523    9.6707    0.0000 C   0  0
    8.9210   10.0896    0.0000 C   0  0
    8.1896    9.6707    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012506

> <Synonyms>
LMGL03012506

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012506

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25185

> <Molecular_Formula>
C67H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.81459

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2878    7.4109    0.0000 C   0  0
   21.5593    6.9914    0.0000 C   0  0  1  0  0  0
   20.8310    7.4109    0.0000 C   0  0
   20.1024    6.9914    0.0000 O   0  0
   19.3741    7.4109    0.0000 C   0  0
   19.3741    8.2527    0.0000 O   0  0
   21.1383    6.2630    0.0000 O   0  0
   20.4099    5.8421    0.0000 C   0  0
   20.4099    5.0000    0.0000 O   0  0
   19.6816    6.2630    0.0000 C   0  0
   18.6458    6.9914    0.0000 C   0  0
   22.2878    8.2520    0.0000 O   0  0
   22.8826    8.8468    0.0000 C   0  0
   22.8826    9.6880    0.0000 C   0  0
   23.6110    8.4261    0.0000 O   0  0
   18.9476    5.8421    0.0000 C   0  0
   18.2136    6.2630    0.0000 C   0  0
   17.4795    5.8421    0.0000 C   0  0
   16.7454    6.2630    0.0000 C   0  0
   16.0113    5.8421    0.0000 C   0  0
   15.2772    6.2630    0.0000 C   0  0
   14.5431    5.8421    0.0000 C   0  0
   13.8090    6.2630    0.0000 C   0  0
   13.0750    6.2630    0.0000 C   0  0
   12.3409    5.8421    0.0000 C   0  0
   11.6068    6.2630    0.0000 C   0  0
   10.8727    6.2630    0.0000 C   0  0
   10.1386    5.8421    0.0000 C   0  0
    9.4045    6.2630    0.0000 C   0  0
    8.6704    6.2630    0.0000 C   0  0
    7.9363    5.8421    0.0000 C   0  0
    7.2023    6.2630    0.0000 C   0  0
    6.4682    5.8421    0.0000 C   0  0
    5.7341    6.2630    0.0000 C   0  0
    5.0000    5.8421    0.0000 C   0  0
   17.9118    7.4109    0.0000 C   0  0
   17.1777    6.9914    0.0000 C   0  0
   16.4436    7.4109    0.0000 C   0  0
   15.7095    7.4109    0.0000 C   0  0
   14.9754    6.9914    0.0000 C   0  0
   14.2413    7.4109    0.0000 C   0  0
   13.5072    7.4109    0.0000 C   0  0
   12.7732    6.9914    0.0000 C   0  0
   12.0391    7.4109    0.0000 C   0  0
   11.3050    7.4109    0.0000 C   0  0
   10.5709    6.9914    0.0000 C   0  0
    9.8368    7.4109    0.0000 C   0  0
    9.1027    7.4109    0.0000 C   0  0
    8.3686    6.9914    0.0000 C   0  0
    7.6346    7.4109    0.0000 C   0  0
    6.9005    6.9914    0.0000 C   0  0
    6.1664    7.4109    0.0000 C   0  0
    5.4323    6.9914    0.0000 C   0  0
   22.1491   10.1085    0.0000 C   0  0
   21.4150    9.6881    0.0000 C   0  0
   20.6809    9.6881    0.0000 C   0  0
   19.9468   10.1085    0.0000 C   0  0
   19.2127    9.6881    0.0000 C   0  0
   18.4786    9.6881    0.0000 C   0  0
   17.7446   10.1085    0.0000 C   0  0
   17.0105    9.6881    0.0000 C   0  0
   16.2764    9.6881    0.0000 C   0  0
   15.5423   10.1085    0.0000 C   0  0
   14.8082    9.6881    0.0000 C   0  0
   14.0741    9.6881    0.0000 C   0  0
   13.3400   10.1085    0.0000 C   0  0
   12.6060    9.6881    0.0000 C   0  0
   11.8719    9.6881    0.0000 C   0  0
   11.1378   10.1085    0.0000 C   0  0
   10.4037    9.6881    0.0000 C   0  0
    9.6696    9.6881    0.0000 C   0  0
    8.9355   10.1085    0.0000 C   0  0
    8.2014    9.6881    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012507

> <Synonyms>
LMGL03012507

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012507

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25186

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2555    7.4064    0.0000 C   0  0
   21.5283    6.9877    0.0000 C   0  0  1  0  0  0
   20.8014    7.4064    0.0000 C   0  0
   20.0741    6.9877    0.0000 O   0  0
   19.3472    7.4064    0.0000 C   0  0
   19.3472    8.2466    0.0000 O   0  0
   21.1081    6.2607    0.0000 O   0  0
   20.3811    5.8405    0.0000 C   0  0
   20.3811    5.0000    0.0000 O   0  0
   19.6542    6.2607    0.0000 C   0  0
   18.6202    6.9877    0.0000 C   0  0
   22.2555    8.2459    0.0000 O   0  0
   22.8491    8.8396    0.0000 C   0  0
   22.8491    9.6792    0.0000 C   0  0
   23.5762    8.4197    0.0000 O   0  0
   18.9215    5.8405    0.0000 C   0  0
   18.1888    6.2607    0.0000 C   0  0
   17.4561    5.8405    0.0000 C   0  0
   16.7234    6.2607    0.0000 C   0  0
   15.9907    5.8405    0.0000 C   0  0
   15.2580    6.2607    0.0000 C   0  0
   14.5253    5.8405    0.0000 C   0  0
   13.7926    6.2607    0.0000 C   0  0
   13.0598    5.8405    0.0000 C   0  0
   12.3271    6.2607    0.0000 C   0  0
   11.5944    5.8405    0.0000 C   0  0
   10.8617    5.8405    0.0000 C   0  0
   10.1290    6.2607    0.0000 C   0  0
    9.3963    5.8405    0.0000 C   0  0
    8.6636    6.2607    0.0000 C   0  0
    7.9309    5.8405    0.0000 C   0  0
    7.1981    6.2607    0.0000 C   0  0
    6.4654    5.8405    0.0000 C   0  0
    5.7327    6.2607    0.0000 C   0  0
    5.0000    5.8405    0.0000 C   0  0
   17.8876    7.4064    0.0000 C   0  0
   17.1549    6.9877    0.0000 C   0  0
   16.4222    7.4064    0.0000 C   0  0
   15.6895    7.4064    0.0000 C   0  0
   14.9568    6.9877    0.0000 C   0  0
   14.2240    7.4064    0.0000 C   0  0
   13.4913    7.4064    0.0000 C   0  0
   12.7586    6.9877    0.0000 C   0  0
   12.0259    7.4064    0.0000 C   0  0
   11.2932    7.4064    0.0000 C   0  0
   10.5605    6.9877    0.0000 C   0  0
    9.8278    7.4064    0.0000 C   0  0
    9.0951    7.4064    0.0000 C   0  0
    8.3623    6.9877    0.0000 C   0  0
    7.6296    7.4064    0.0000 C   0  0
    6.8969    7.4064    0.0000 C   0  0
    6.1642    6.9877    0.0000 C   0  0
    5.4315    7.4064    0.0000 C   0  0
   22.1170   10.0990    0.0000 C   0  0
   21.3843    9.6793    0.0000 C   0  0
   20.6516    9.6793    0.0000 C   0  0
   19.9189   10.0990    0.0000 C   0  0
   19.1861    9.6793    0.0000 C   0  0
   18.4534    9.6793    0.0000 C   0  0
   17.7207   10.0990    0.0000 C   0  0
   16.9880    9.6793    0.0000 C   0  0
   16.2553    9.6793    0.0000 C   0  0
   15.5226   10.0990    0.0000 C   0  0
   14.7899    9.6793    0.0000 C   0  0
   14.0571    9.6793    0.0000 C   0  0
   13.3244   10.0990    0.0000 C   0  0
   12.5917    9.6793    0.0000 C   0  0
   11.8590    9.6793    0.0000 C   0  0
   11.1263   10.0990    0.0000 C   0  0
   10.3936    9.6793    0.0000 C   0  0
    9.6609    9.6793    0.0000 C   0  0
    8.9282   10.0990    0.0000 C   0  0
    8.1954    9.6793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012508

> <Synonyms>
LMGL03012508

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012508

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25187

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3614    7.3796    0.0000 C   0  0
   21.6423    6.9656    0.0000 C   0  0  1  0  0  0
   20.9235    7.3796    0.0000 C   0  0
   20.2044    6.9656    0.0000 O   0  0
   19.4855    7.3796    0.0000 C   0  0
   19.4855    8.2105    0.0000 O   0  0
   21.2268    6.2467    0.0000 O   0  0
   20.5079    5.8311    0.0000 C   0  0
   20.5079    5.0000    0.0000 O   0  0
   19.7890    6.2467    0.0000 C   0  0
   18.7666    6.9656    0.0000 C   0  0
   22.3614    8.2098    0.0000 O   0  0
   22.9484    8.7969    0.0000 C   0  0
   22.9484    9.6271    0.0000 C   0  0
   23.6675    8.3817    0.0000 O   0  0
   19.0646    5.8311    0.0000 C   0  0
   18.3400    6.2467    0.0000 C   0  0
   17.6154    5.8311    0.0000 C   0  0
   16.8909    6.2467    0.0000 C   0  0
   16.1663    5.8311    0.0000 C   0  0
   15.4418    6.2467    0.0000 C   0  0
   14.7172    5.8311    0.0000 C   0  0
   13.9926    6.2467    0.0000 C   0  0
   13.2681    5.8311    0.0000 C   0  0
   12.5435    6.2467    0.0000 C   0  0
   11.8189    5.8311    0.0000 C   0  0
   11.0944    6.2467    0.0000 C   0  0
   10.3698    5.8311    0.0000 C   0  0
    9.6453    6.2467    0.0000 C   0  0
    8.9207    5.8311    0.0000 C   0  0
    8.1961    6.2467    0.0000 C   0  0
    7.4716    5.8311    0.0000 C   0  0
    6.7470    6.2467    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
    5.2979    6.2467    0.0000 C   0  0
   18.0421    7.3796    0.0000 C   0  0
   17.3176    6.9656    0.0000 C   0  0
   16.5930    7.3796    0.0000 C   0  0
   15.8684    6.9656    0.0000 C   0  0
   15.1439    7.3796    0.0000 C   0  0
   14.4193    6.9656    0.0000 C   0  0
   13.6948    7.3796    0.0000 C   0  0
   12.9702    6.9656    0.0000 C   0  0
   12.2456    7.3796    0.0000 C   0  0
   11.5211    6.9656    0.0000 C   0  0
   10.7965    7.3796    0.0000 C   0  0
   10.0719    6.9656    0.0000 C   0  0
    9.3474    7.3796    0.0000 C   0  0
    8.6228    6.9656    0.0000 C   0  0
    7.8983    7.3796    0.0000 C   0  0
    7.1737    6.9656    0.0000 C   0  0
    6.4491    7.3796    0.0000 C   0  0
    5.7246    6.9656    0.0000 C   0  0
    5.0000    7.3796    0.0000 C   0  0
   22.2245   10.0423    0.0000 C   0  0
   21.4999    9.6272    0.0000 C   0  0
   20.7753    9.6272    0.0000 C   0  0
   20.0508   10.0423    0.0000 C   0  0
   19.3262    9.6272    0.0000 C   0  0
   18.6017    9.6272    0.0000 C   0  0
   17.8771   10.0423    0.0000 C   0  0
   17.1525    9.6272    0.0000 C   0  0
   16.4280    9.6272    0.0000 C   0  0
   15.7034   10.0423    0.0000 C   0  0
   14.9788    9.6272    0.0000 C   0  0
   14.2543    9.6272    0.0000 C   0  0
   13.5297   10.0423    0.0000 C   0  0
   12.8052    9.6272    0.0000 C   0  0
   12.0806    9.6272    0.0000 C   0  0
   11.3560   10.0423    0.0000 C   0  0
   10.6315    9.6272    0.0000 C   0  0
    9.9069    9.6272    0.0000 C   0  0
    9.1823   10.0423    0.0000 C   0  0
    8.4578    9.6272    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012509

> <Synonyms>
LMGL03012509

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012509

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25188

> <Molecular_Formula>
C68H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1803    7.3920    0.0000 C   0  0
   22.4575    6.9758    0.0000 C   0  0  1  0  0  0
   21.7349    7.3920    0.0000 C   0  0
   21.0120    6.9758    0.0000 O   0  0
   20.2894    7.3920    0.0000 C   0  0
   20.2894    8.2273    0.0000 O   0  0
   22.0398    6.2532    0.0000 O   0  0
   21.3171    5.8355    0.0000 C   0  0
   21.3171    5.0000    0.0000 O   0  0
   20.5945    6.2532    0.0000 C   0  0
   19.5667    6.9758    0.0000 C   0  0
   23.1803    8.2266    0.0000 O   0  0
   23.7704    8.8167    0.0000 C   0  0
   23.7704    9.6513    0.0000 C   0  0
   24.4932    8.3993    0.0000 O   0  0
   19.8663    5.8355    0.0000 C   0  0
   19.1379    6.2532    0.0000 C   0  0
   18.4096    5.8355    0.0000 C   0  0
   17.6812    6.2532    0.0000 C   0  0
   16.9529    5.8355    0.0000 C   0  0
   16.2246    6.2532    0.0000 C   0  0
   15.4962    5.8355    0.0000 C   0  0
   14.7679    6.2532    0.0000 C   0  0
   14.0395    6.2532    0.0000 C   0  0
   13.3112    5.8355    0.0000 C   0  0
   12.5829    6.2532    0.0000 C   0  0
   11.8545    6.2532    0.0000 C   0  0
   11.1262    5.8355    0.0000 C   0  0
   10.3978    6.2532    0.0000 C   0  0
    9.6695    6.2532    0.0000 C   0  0
    8.9411    5.8355    0.0000 C   0  0
    8.2128    6.2532    0.0000 C   0  0
    7.4845    5.8355    0.0000 C   0  0
    6.7561    6.2532    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
   18.8385    7.3920    0.0000 C   0  0
   18.1102    6.9758    0.0000 C   0  0
   17.3818    7.3920    0.0000 C   0  0
   16.6535    6.9758    0.0000 C   0  0
   15.9251    7.3920    0.0000 C   0  0
   15.1968    6.9758    0.0000 C   0  0
   14.4685    7.3920    0.0000 C   0  0
   13.7401    6.9758    0.0000 C   0  0
   13.0118    6.9758    0.0000 C   0  0
   12.2834    7.3920    0.0000 C   0  0
   11.5551    6.9758    0.0000 C   0  0
   10.8267    6.9758    0.0000 C   0  0
   10.0984    7.3920    0.0000 C   0  0
    9.3701    6.9758    0.0000 C   0  0
    8.6417    6.9758    0.0000 C   0  0
    7.9134    7.3920    0.0000 C   0  0
    7.1850    6.9758    0.0000 C   0  0
    6.4567    7.3920    0.0000 C   0  0
    5.7283    6.9758    0.0000 C   0  0
    5.0000    7.3920    0.0000 C   0  0
   23.0427   10.0686    0.0000 C   0  0
   22.3143    9.6514    0.0000 C   0  0
   21.5860   10.0686    0.0000 C   0  0
   20.8576    9.6514    0.0000 C   0  0
   20.1293   10.0686    0.0000 C   0  0
   19.4009    9.6514    0.0000 C   0  0
   18.6726   10.0686    0.0000 C   0  0
   17.9443    9.6514    0.0000 C   0  0
   17.2159    9.6514    0.0000 C   0  0
   16.4876   10.0686    0.0000 C   0  0
   15.7592    9.6514    0.0000 C   0  0
   15.0309    9.6514    0.0000 C   0  0
   14.3026   10.0686    0.0000 C   0  0
   13.5742    9.6514    0.0000 C   0  0
   12.8459    9.6514    0.0000 C   0  0
   12.1175   10.0686    0.0000 C   0  0
   11.3892    9.6514    0.0000 C   0  0
   10.6608   10.0686    0.0000 C   0  0
    9.9325    9.6514    0.0000 C   0  0
    9.2042   10.0686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012510

> <Synonyms>
LMGL03012510

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012510

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25189

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0191    7.3708    0.0000 C   0  0
   22.3026    6.9583    0.0000 C   0  0  1  0  0  0
   21.5864    7.3708    0.0000 C   0  0
   20.8700    6.9583    0.0000 O   0  0
   20.1538    7.3708    0.0000 C   0  0
   20.1538    8.1986    0.0000 O   0  0
   21.8886    6.2420    0.0000 O   0  0
   21.1723    5.8281    0.0000 C   0  0
   21.1723    5.0000    0.0000 O   0  0
   20.4562    6.2420    0.0000 C   0  0
   19.4375    6.9583    0.0000 C   0  0
   23.0191    8.1979    0.0000 O   0  0
   23.6039    8.7829    0.0000 C   0  0
   23.6039    9.6100    0.0000 C   0  0
   24.3202    8.3692    0.0000 O   0  0
   19.7344    5.8281    0.0000 C   0  0
   19.0125    6.2420    0.0000 C   0  0
   18.2906    5.8281    0.0000 C   0  0
   17.5688    6.2420    0.0000 C   0  0
   16.8469    5.8281    0.0000 C   0  0
   16.1250    6.2420    0.0000 C   0  0
   15.4031    5.8281    0.0000 C   0  0
   14.6812    6.2420    0.0000 C   0  0
   13.9593    5.8281    0.0000 C   0  0
   13.2375    6.2420    0.0000 C   0  0
   12.5156    5.8281    0.0000 C   0  0
   11.7937    5.8281    0.0000 C   0  0
   11.0718    6.2420    0.0000 C   0  0
   10.3499    5.8281    0.0000 C   0  0
    9.6281    5.8281    0.0000 C   0  0
    8.9062    6.2420    0.0000 C   0  0
    8.1843    5.8281    0.0000 C   0  0
    7.4624    6.2420    0.0000 C   0  0
    6.7405    5.8281    0.0000 C   0  0
    6.0187    6.2420    0.0000 C   0  0
   18.7157    7.3708    0.0000 C   0  0
   17.9939    6.9583    0.0000 C   0  0
   17.2720    7.3708    0.0000 C   0  0
   16.5501    6.9583    0.0000 C   0  0
   15.8282    7.3708    0.0000 C   0  0
   15.1063    6.9583    0.0000 C   0  0
   14.3845    7.3708    0.0000 C   0  0
   13.6626    6.9583    0.0000 C   0  0
   12.9407    7.3708    0.0000 C   0  0
   12.2188    6.9583    0.0000 C   0  0
   11.4969    7.3708    0.0000 C   0  0
   10.7750    6.9583    0.0000 C   0  0
   10.0532    7.3708    0.0000 C   0  0
    9.3313    6.9583    0.0000 C   0  0
    8.6094    7.3708    0.0000 C   0  0
    7.8875    6.9583    0.0000 C   0  0
    7.1656    7.3708    0.0000 C   0  0
    6.4438    6.9583    0.0000 C   0  0
    5.7219    7.3708    0.0000 C   0  0
    5.0000    6.9583    0.0000 C   0  0
   22.8826   10.0236    0.0000 C   0  0
   22.1607    9.6101    0.0000 C   0  0
   21.4388   10.0236    0.0000 C   0  0
   20.7170    9.6101    0.0000 C   0  0
   19.9951   10.0236    0.0000 C   0  0
   19.2732    9.6101    0.0000 C   0  0
   18.5513   10.0236    0.0000 C   0  0
   17.8294    9.6101    0.0000 C   0  0
   17.1075   10.0236    0.0000 C   0  0
   16.3857    9.6101    0.0000 C   0  0
   15.6638   10.0236    0.0000 C   0  0
   14.9419   10.0236    0.0000 C   0  0
   14.2200    9.6101    0.0000 C   0  0
   13.4981   10.0236    0.0000 C   0  0
   12.7763   10.0236    0.0000 C   0  0
   12.0544    9.6101    0.0000 C   0  0
   11.3325   10.0236    0.0000 C   0  0
   10.6106    9.6101    0.0000 C   0  0
    9.8887   10.0236    0.0000 C   0  0
    9.1669    9.6101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012511

> <Synonyms>
LMGL03012511

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012511

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25190

> <Molecular_Formula>
C69H126O6

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.95544

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0833    7.3792    0.0000 C   0  0
   22.3643    6.9653    0.0000 C   0  0  1  0  0  0
   21.6456    7.3792    0.0000 C   0  0
   20.9265    6.9653    0.0000 O   0  0
   20.2078    7.3792    0.0000 C   0  0
   20.2078    8.2100    0.0000 O   0  0
   21.9488    6.2465    0.0000 O   0  0
   21.2300    5.8310    0.0000 C   0  0
   21.2300    5.0000    0.0000 O   0  0
   20.5113    6.2465    0.0000 C   0  0
   19.4890    6.9653    0.0000 C   0  0
   23.0833    8.2093    0.0000 O   0  0
   23.6702    8.7963    0.0000 C   0  0
   23.6702    9.6264    0.0000 C   0  0
   24.3891    8.3812    0.0000 O   0  0
   19.7869    5.8310    0.0000 C   0  0
   19.0625    6.2465    0.0000 C   0  0
   18.3380    5.8310    0.0000 C   0  0
   17.6136    6.2465    0.0000 C   0  0
   16.8891    5.8310    0.0000 C   0  0
   16.1647    6.2465    0.0000 C   0  0
   15.4402    5.8310    0.0000 C   0  0
   14.7157    6.2465    0.0000 C   0  0
   13.9913    6.2465    0.0000 C   0  0
   13.2668    5.8310    0.0000 C   0  0
   12.5424    6.2465    0.0000 C   0  0
   11.8179    6.2465    0.0000 C   0  0
   11.0935    5.8310    0.0000 C   0  0
   10.3690    6.2465    0.0000 C   0  0
    9.6446    6.2465    0.0000 C   0  0
    8.9201    5.8310    0.0000 C   0  0
    8.1957    6.2465    0.0000 C   0  0
    7.4712    5.8310    0.0000 C   0  0
    6.7467    6.2465    0.0000 C   0  0
    6.0223    5.8310    0.0000 C   0  0
   18.7646    7.3792    0.0000 C   0  0
   18.0402    6.9653    0.0000 C   0  0
   17.3157    7.3792    0.0000 C   0  0
   16.5913    6.9653    0.0000 C   0  0
   15.8668    7.3792    0.0000 C   0  0
   15.1424    6.9653    0.0000 C   0  0
   14.4179    7.3792    0.0000 C   0  0
   13.6935    6.9653    0.0000 C   0  0
   12.9690    7.3792    0.0000 C   0  0
   12.2445    6.9653    0.0000 C   0  0
   11.5201    7.3792    0.0000 C   0  0
   10.7956    7.3792    0.0000 C   0  0
   10.0712    6.9653    0.0000 C   0  0
    9.3467    7.3792    0.0000 C   0  0
    8.6223    6.9653    0.0000 C   0  0
    7.8978    7.3792    0.0000 C   0  0
    7.1734    6.9653    0.0000 C   0  0
    6.4489    7.3792    0.0000 C   0  0
    5.7245    6.9653    0.0000 C   0  0
    5.0000    7.3792    0.0000 C   0  0
   22.9464   10.0415    0.0000 C   0  0
   22.2219    9.6265    0.0000 C   0  0
   21.4974   10.0415    0.0000 C   0  0
   20.7730    9.6265    0.0000 C   0  0
   20.0485   10.0415    0.0000 C   0  0
   19.3241    9.6265    0.0000 C   0  0
   18.5996   10.0415    0.0000 C   0  0
   17.8752    9.6265    0.0000 C   0  0
   17.1507   10.0415    0.0000 C   0  0
   16.4263    9.6265    0.0000 C   0  0
   15.7018   10.0415    0.0000 C   0  0
   14.9774   10.0415    0.0000 C   0  0
   14.2529    9.6265    0.0000 C   0  0
   13.5284   10.0415    0.0000 C   0  0
   12.8040   10.0415    0.0000 C   0  0
   12.0795    9.6265    0.0000 C   0  0
   11.3551   10.0415    0.0000 C   0  0
   10.6306    9.6265    0.0000 C   0  0
    9.9062   10.0415    0.0000 C   0  0
    9.1817    9.6265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012512

> <Synonyms>
LMGL03012512

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012512

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25191

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2878    7.4109    0.0000 C   0  0
   21.5592    6.9914    0.0000 C   0  0  1  0  0  0
   20.8309    7.4109    0.0000 C   0  0
   20.1023    6.9914    0.0000 O   0  0
   19.3741    7.4109    0.0000 C   0  0
   19.3741    8.2527    0.0000 O   0  0
   21.1382    6.2630    0.0000 O   0  0
   20.4098    5.8421    0.0000 C   0  0
   20.4098    5.0000    0.0000 O   0  0
   19.6816    6.2630    0.0000 C   0  0
   18.6457    6.9914    0.0000 C   0  0
   22.2878    8.2520    0.0000 O   0  0
   22.8825    8.8468    0.0000 C   0  0
   22.8825    9.6879    0.0000 C   0  0
   23.6110    8.4261    0.0000 O   0  0
   18.9476    5.8421    0.0000 C   0  0
   18.2135    6.2630    0.0000 C   0  0
   17.4794    5.8421    0.0000 C   0  0
   16.7453    6.2630    0.0000 C   0  0
   16.0113    5.8421    0.0000 C   0  0
   15.2772    5.8421    0.0000 C   0  0
   14.5431    6.2630    0.0000 C   0  0
   13.8090    5.8421    0.0000 C   0  0
   13.0749    5.8421    0.0000 C   0  0
   12.3408    6.2630    0.0000 C   0  0
   11.6068    5.8421    0.0000 C   0  0
   10.8727    5.8421    0.0000 C   0  0
   10.1386    6.2630    0.0000 C   0  0
    9.4045    5.8421    0.0000 C   0  0
    8.6704    5.8421    0.0000 C   0  0
    7.9363    6.2630    0.0000 C   0  0
    7.2023    5.8421    0.0000 C   0  0
    6.4682    6.2630    0.0000 C   0  0
    5.7341    5.8421    0.0000 C   0  0
    5.0000    6.2630    0.0000 C   0  0
   17.9117    7.4109    0.0000 C   0  0
   17.1776    6.9914    0.0000 C   0  0
   16.4435    7.4109    0.0000 C   0  0
   15.7095    7.4109    0.0000 C   0  0
   14.9754    6.9914    0.0000 C   0  0
   14.2413    7.4109    0.0000 C   0  0
   13.5072    7.4109    0.0000 C   0  0
   12.7731    6.9914    0.0000 C   0  0
   12.0390    7.4109    0.0000 C   0  0
   11.3050    7.4109    0.0000 C   0  0
   10.5709    6.9914    0.0000 C   0  0
    9.8368    7.4109    0.0000 C   0  0
    9.1027    7.4109    0.0000 C   0  0
    8.3686    6.9914    0.0000 C   0  0
    7.6345    7.4109    0.0000 C   0  0
    6.9005    7.4109    0.0000 C   0  0
    6.1664    6.9914    0.0000 C   0  0
    5.4323    7.4109    0.0000 C   0  0
   22.1490   10.1085    0.0000 C   0  0
   21.4149    9.6880    0.0000 C   0  0
   20.6808   10.1085    0.0000 C   0  0
   19.9468    9.6880    0.0000 C   0  0
   19.2127   10.1085    0.0000 C   0  0
   18.4786   10.1085    0.0000 C   0  0
   17.7445    9.6880    0.0000 C   0  0
   17.0104   10.1085    0.0000 C   0  0
   16.2763   10.1085    0.0000 C   0  0
   15.5423    9.6880    0.0000 C   0  0
   14.8082   10.1085    0.0000 C   0  0
   14.0741   10.1085    0.0000 C   0  0
   13.3400    9.6880    0.0000 C   0  0
   12.6059   10.1085    0.0000 C   0  0
   11.8718   10.1085    0.0000 C   0  0
   11.1378    9.6880    0.0000 C   0  0
   10.4037   10.1085    0.0000 C   0  0
    9.6696    9.6880    0.0000 C   0  0
    8.9355   10.1085    0.0000 C   0  0
    8.2014    9.6880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012513

> <Synonyms>
LMGL03012513

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012513

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25192

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3616    7.3796    0.0000 C   0  0
   21.6424    6.9656    0.0000 C   0  0  1  0  0  0
   20.9236    7.3796    0.0000 C   0  0
   20.2045    6.9656    0.0000 O   0  0
   19.4856    7.3796    0.0000 C   0  0
   19.4856    8.2105    0.0000 O   0  0
   21.2269    6.2467    0.0000 O   0  0
   20.5080    5.8311    0.0000 C   0  0
   20.5080    5.0000    0.0000 O   0  0
   19.7892    6.2467    0.0000 C   0  0
   18.7667    6.9656    0.0000 C   0  0
   22.3616    8.2098    0.0000 O   0  0
   22.9486    8.7969    0.0000 C   0  0
   22.9486    9.6272    0.0000 C   0  0
   23.6676    8.3817    0.0000 O   0  0
   19.0647    5.8311    0.0000 C   0  0
   18.3401    6.2467    0.0000 C   0  0
   17.6156    5.8311    0.0000 C   0  0
   16.8910    6.2467    0.0000 C   0  0
   16.1664    5.8311    0.0000 C   0  0
   15.4418    6.2467    0.0000 C   0  0
   14.7173    5.8311    0.0000 C   0  0
   13.9927    6.2467    0.0000 C   0  0
   13.2681    5.8311    0.0000 C   0  0
   12.5436    6.2467    0.0000 C   0  0
   11.8190    5.8311    0.0000 C   0  0
   11.0944    5.8311    0.0000 C   0  0
   10.3699    6.2467    0.0000 C   0  0
    9.6453    5.8311    0.0000 C   0  0
    8.9207    5.8311    0.0000 C   0  0
    8.1962    6.2467    0.0000 C   0  0
    7.4716    5.8311    0.0000 C   0  0
    6.7470    6.2467    0.0000 C   0  0
    6.0224    5.8311    0.0000 C   0  0
    5.2979    6.2467    0.0000 C   0  0
   18.0422    7.3796    0.0000 C   0  0
   17.3177    6.9656    0.0000 C   0  0
   16.5931    7.3796    0.0000 C   0  0
   15.8685    6.9656    0.0000 C   0  0
   15.1440    7.3796    0.0000 C   0  0
   14.4194    6.9656    0.0000 C   0  0
   13.6948    7.3796    0.0000 C   0  0
   12.9703    6.9656    0.0000 C   0  0
   12.2457    7.3796    0.0000 C   0  0
   11.5211    6.9656    0.0000 C   0  0
   10.7966    7.3796    0.0000 C   0  0
   10.0720    6.9656    0.0000 C   0  0
    9.3474    7.3796    0.0000 C   0  0
    8.6228    6.9656    0.0000 C   0  0
    7.8983    7.3796    0.0000 C   0  0
    7.1737    6.9656    0.0000 C   0  0
    6.4491    7.3796    0.0000 C   0  0
    5.7246    6.9656    0.0000 C   0  0
    5.0000    7.3796    0.0000 C   0  0
   22.2246   10.0423    0.0000 C   0  0
   21.5000    9.6273    0.0000 C   0  0
   20.7755   10.0423    0.0000 C   0  0
   20.0509    9.6273    0.0000 C   0  0
   19.3263   10.0423    0.0000 C   0  0
   18.6018   10.0423    0.0000 C   0  0
   17.8772    9.6273    0.0000 C   0  0
   17.1526   10.0423    0.0000 C   0  0
   16.4281   10.0423    0.0000 C   0  0
   15.7035    9.6273    0.0000 C   0  0
   14.9789   10.0423    0.0000 C   0  0
   14.2544   10.0423    0.0000 C   0  0
   13.5298    9.6273    0.0000 C   0  0
   12.8052   10.0423    0.0000 C   0  0
   12.0806   10.0423    0.0000 C   0  0
   11.3561    9.6273    0.0000 C   0  0
   10.6315   10.0423    0.0000 C   0  0
    9.9069    9.6273    0.0000 C   0  0
    9.1824   10.0423    0.0000 C   0  0
    8.4578    9.6273    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012514

> <Synonyms>
LMGL03012514

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012514

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25193

> <Molecular_Formula>
C68H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1158    7.3835    0.0000 C   0  0
   22.3955    6.9688    0.0000 C   0  0  1  0  0  0
   21.6754    7.3835    0.0000 C   0  0
   20.9551    6.9688    0.0000 O   0  0
   20.2351    7.3835    0.0000 C   0  0
   20.2351    8.2158    0.0000 O   0  0
   21.9793    6.2487    0.0000 O   0  0
   21.2591    5.8325    0.0000 C   0  0
   21.2591    5.0000    0.0000 O   0  0
   20.5391    6.2487    0.0000 C   0  0
   19.5150    6.9688    0.0000 C   0  0
   23.1158    8.2151    0.0000 O   0  0
   23.7037    8.8032    0.0000 C   0  0
   23.7037    9.6348    0.0000 C   0  0
   24.4239    8.3873    0.0000 O   0  0
   19.8135    5.8325    0.0000 C   0  0
   19.0877    6.2487    0.0000 C   0  0
   18.3620    5.8325    0.0000 C   0  0
   17.6362    6.2487    0.0000 C   0  0
   16.9105    5.8325    0.0000 C   0  0
   16.1847    6.2487    0.0000 C   0  0
   15.4589    5.8325    0.0000 C   0  0
   14.7332    6.2487    0.0000 C   0  0
   14.0074    6.2487    0.0000 C   0  0
   13.2817    5.8325    0.0000 C   0  0
   12.5559    6.2487    0.0000 C   0  0
   11.8302    6.2487    0.0000 C   0  0
   11.1044    5.8325    0.0000 C   0  0
   10.3787    6.2487    0.0000 C   0  0
    9.6529    6.2487    0.0000 C   0  0
    8.9271    5.8325    0.0000 C   0  0
    8.2014    6.2487    0.0000 C   0  0
    7.4756    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   18.7894    7.3835    0.0000 C   0  0
   18.0636    6.9688    0.0000 C   0  0
   17.3378    7.3835    0.0000 C   0  0
   16.6121    6.9688    0.0000 C   0  0
   15.8863    7.3835    0.0000 C   0  0
   15.1606    6.9688    0.0000 C   0  0
   14.4348    7.3835    0.0000 C   0  0
   13.7091    6.9688    0.0000 C   0  0
   12.9833    7.3835    0.0000 C   0  0
   12.2576    6.9688    0.0000 C   0  0
   11.5318    7.3835    0.0000 C   0  0
   10.8060    6.9688    0.0000 C   0  0
   10.0803    7.3835    0.0000 C   0  0
    9.3545    6.9688    0.0000 C   0  0
    8.6288    7.3835    0.0000 C   0  0
    7.9030    6.9688    0.0000 C   0  0
    7.1773    7.3835    0.0000 C   0  0
    6.4515    6.9688    0.0000 C   0  0
    5.7258    7.3835    0.0000 C   0  0
    5.0000    6.9688    0.0000 C   0  0
   22.9786   10.0506    0.0000 C   0  0
   22.2528    9.6349    0.0000 C   0  0
   21.5271   10.0506    0.0000 C   0  0
   20.8013    9.6349    0.0000 C   0  0
   20.0756   10.0506    0.0000 C   0  0
   19.3498   10.0506    0.0000 C   0  0
   18.6240    9.6349    0.0000 C   0  0
   17.8983   10.0506    0.0000 C   0  0
   17.1725   10.0506    0.0000 C   0  0
   16.4468    9.6349    0.0000 C   0  0
   15.7210   10.0506    0.0000 C   0  0
   14.9953   10.0506    0.0000 C   0  0
   14.2695    9.6349    0.0000 C   0  0
   13.5438   10.0506    0.0000 C   0  0
   12.8180   10.0506    0.0000 C   0  0
   12.0922    9.6349    0.0000 C   0  0
   11.3665   10.0506    0.0000 C   0  0
   10.6407    9.6349    0.0000 C   0  0
    9.9150   10.0506    0.0000 C   0  0
    9.1892    9.6349    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012515

> <Synonyms>
LMGL03012515

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012515

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25194

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0832    7.3792    0.0000 C   0  0
   22.3641    6.9653    0.0000 C   0  0  1  0  0  0
   21.6454    7.3792    0.0000 C   0  0
   20.9264    6.9653    0.0000 O   0  0
   20.2077    7.3792    0.0000 C   0  0
   20.2077    8.2100    0.0000 O   0  0
   21.9487    6.2465    0.0000 O   0  0
   21.2299    5.8310    0.0000 C   0  0
   21.2299    5.0000    0.0000 O   0  0
   20.5112    6.2465    0.0000 C   0  0
   19.4889    6.9653    0.0000 C   0  0
   23.0832    8.2093    0.0000 O   0  0
   23.6701    8.7963    0.0000 C   0  0
   23.6701    9.6264    0.0000 C   0  0
   24.3890    8.3812    0.0000 O   0  0
   19.7868    5.8310    0.0000 C   0  0
   19.0624    6.2465    0.0000 C   0  0
   18.3379    5.8310    0.0000 C   0  0
   17.6135    6.2465    0.0000 C   0  0
   16.8890    5.8310    0.0000 C   0  0
   16.1646    6.2465    0.0000 C   0  0
   15.4401    5.8310    0.0000 C   0  0
   14.7157    6.2465    0.0000 C   0  0
   13.9912    5.8310    0.0000 C   0  0
   13.2668    6.2465    0.0000 C   0  0
   12.5423    5.8310    0.0000 C   0  0
   11.8179    5.8310    0.0000 C   0  0
   11.0934    6.2465    0.0000 C   0  0
   10.3690    5.8310    0.0000 C   0  0
    9.6445    6.2465    0.0000 C   0  0
    8.9201    5.8310    0.0000 C   0  0
    8.1956    6.2465    0.0000 C   0  0
    7.4712    5.8310    0.0000 C   0  0
    6.7467    6.2465    0.0000 C   0  0
    6.0223    5.8310    0.0000 C   0  0
   18.7645    7.3792    0.0000 C   0  0
   18.0401    6.9653    0.0000 C   0  0
   17.3156    7.3792    0.0000 C   0  0
   16.5912    6.9653    0.0000 C   0  0
   15.8667    7.3792    0.0000 C   0  0
   15.1423    6.9653    0.0000 C   0  0
   14.4178    7.3792    0.0000 C   0  0
   13.6934    6.9653    0.0000 C   0  0
   12.9689    7.3792    0.0000 C   0  0
   12.2445    6.9653    0.0000 C   0  0
   11.5200    7.3792    0.0000 C   0  0
   10.7956    7.3792    0.0000 C   0  0
   10.0711    6.9653    0.0000 C   0  0
    9.3467    7.3792    0.0000 C   0  0
    8.6222    6.9653    0.0000 C   0  0
    7.8978    7.3792    0.0000 C   0  0
    7.1733    6.9653    0.0000 C   0  0
    6.4489    7.3792    0.0000 C   0  0
    5.7244    6.9653    0.0000 C   0  0
    5.0000    7.3792    0.0000 C   0  0
   22.9462   10.0415    0.0000 C   0  0
   22.2218    9.6265    0.0000 C   0  0
   21.4973   10.0415    0.0000 C   0  0
   20.7729    9.6265    0.0000 C   0  0
   20.0484   10.0415    0.0000 C   0  0
   19.3240   10.0415    0.0000 C   0  0
   18.5995    9.6265    0.0000 C   0  0
   17.8751   10.0415    0.0000 C   0  0
   17.1506   10.0415    0.0000 C   0  0
   16.4262    9.6265    0.0000 C   0  0
   15.7017   10.0415    0.0000 C   0  0
   14.9773   10.0415    0.0000 C   0  0
   14.2528    9.6265    0.0000 C   0  0
   13.5284   10.0415    0.0000 C   0  0
   12.8039   10.0415    0.0000 C   0  0
   12.0795    9.6265    0.0000 C   0  0
   11.3550   10.0415    0.0000 C   0  0
   10.6306    9.6265    0.0000 C   0  0
    9.9061   10.0415    0.0000 C   0  0
    9.1817    9.6265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 22 23  1  0
 23 24  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
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 39 40  1  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
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 50 51  1  0
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 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012516

> <Synonyms>
LMGL03012516

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012516

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25195

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2881    7.4109    0.0000 C   0  0
   21.5595    6.9914    0.0000 C   0  0  1  0  0  0
   20.8313    7.4109    0.0000 C   0  0
   20.1027    6.9914    0.0000 O   0  0
   19.3744    7.4109    0.0000 C   0  0
   19.3744    8.2528    0.0000 O   0  0
   21.1386    6.2631    0.0000 O   0  0
   20.4102    5.8421    0.0000 C   0  0
   20.4102    5.0000    0.0000 O   0  0
   19.6819    6.2631    0.0000 C   0  0
   18.6460    6.9914    0.0000 C   0  0
   22.2881    8.2521    0.0000 O   0  0
   22.8829    8.8469    0.0000 C   0  0
   22.8829    9.6880    0.0000 C   0  0
   23.6113    8.4262    0.0000 O   0  0
   18.9479    5.8421    0.0000 C   0  0
   18.2138    6.2631    0.0000 C   0  0
   17.4797    5.8421    0.0000 C   0  0
   16.7456    6.2631    0.0000 C   0  0
   16.0115    5.8421    0.0000 C   0  0
   15.2774    5.8421    0.0000 C   0  0
   14.5433    6.2631    0.0000 C   0  0
   13.8092    5.8421    0.0000 C   0  0
   13.0751    5.8421    0.0000 C   0  0
   12.3410    6.2631    0.0000 C   0  0
   11.6069    5.8421    0.0000 C   0  0
   10.8728    5.8421    0.0000 C   0  0
   10.1387    6.2631    0.0000 C   0  0
    9.4046    5.8421    0.0000 C   0  0
    8.6705    5.8421    0.0000 C   0  0
    7.9364    6.2631    0.0000 C   0  0
    7.2023    5.8421    0.0000 C   0  0
    6.4682    5.8421    0.0000 C   0  0
    5.7341    6.2631    0.0000 C   0  0
    5.0000    5.8421    0.0000 C   0  0
   17.9120    7.4109    0.0000 C   0  0
   17.1779    6.9914    0.0000 C   0  0
   16.4438    7.4109    0.0000 C   0  0
   15.7097    6.9914    0.0000 C   0  0
   14.9756    7.4109    0.0000 C   0  0
   14.2415    6.9914    0.0000 C   0  0
   13.5074    6.9914    0.0000 C   0  0
   12.7733    7.4109    0.0000 C   0  0
   12.0392    6.9914    0.0000 C   0  0
   11.3051    6.9914    0.0000 C   0  0
   10.5710    7.4109    0.0000 C   0  0
    9.8369    6.9914    0.0000 C   0  0
    9.1028    6.9914    0.0000 C   0  0
    8.3687    7.4109    0.0000 C   0  0
    7.6346    6.9914    0.0000 C   0  0
    6.9005    7.4109    0.0000 C   0  0
    6.1664    6.9914    0.0000 C   0  0
    5.4323    7.4109    0.0000 C   0  0
   22.1494   10.1086    0.0000 C   0  0
   21.4153    9.6881    0.0000 C   0  0
   20.6812   10.1086    0.0000 C   0  0
   19.9471    9.6881    0.0000 C   0  0
   19.2130   10.1086    0.0000 C   0  0
   18.4789   10.1086    0.0000 C   0  0
   17.7448    9.6881    0.0000 C   0  0
   17.0107   10.1086    0.0000 C   0  0
   16.2766   10.1086    0.0000 C   0  0
   15.5425    9.6881    0.0000 C   0  0
   14.8084   10.1086    0.0000 C   0  0
   14.0743   10.1086    0.0000 C   0  0
   13.3402    9.6881    0.0000 C   0  0
   12.6061   10.1086    0.0000 C   0  0
   11.8720   10.1086    0.0000 C   0  0
   11.1379    9.6881    0.0000 C   0  0
   10.4038   10.1086    0.0000 C   0  0
    9.6697   10.1086    0.0000 C   0  0
    8.9356    9.6881    0.0000 C   0  0
    8.2015   10.1086    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012517

> <Synonyms>
LMGL03012517

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012517

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25196

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2879    7.4109    0.0000 C   0  0
   21.5593    6.9914    0.0000 C   0  0  1  0  0  0
   20.8311    7.4109    0.0000 C   0  0
   20.1025    6.9914    0.0000 O   0  0
   19.3742    7.4109    0.0000 C   0  0
   19.3742    8.2527    0.0000 O   0  0
   21.1384    6.2630    0.0000 O   0  0
   20.4100    5.8421    0.0000 C   0  0
   20.4100    5.0000    0.0000 O   0  0
   19.6817    6.2630    0.0000 C   0  0
   18.6458    6.9914    0.0000 C   0  0
   22.2879    8.2520    0.0000 O   0  0
   22.8826    8.8468    0.0000 C   0  0
   22.8826    9.6880    0.0000 C   0  0
   23.6111    8.4262    0.0000 O   0  0
   18.9477    5.8421    0.0000 C   0  0
   18.2136    6.2630    0.0000 C   0  0
   17.4795    5.8421    0.0000 C   0  0
   16.7454    6.2630    0.0000 C   0  0
   16.0113    5.8421    0.0000 C   0  0
   15.2773    5.8421    0.0000 C   0  0
   14.5432    6.2630    0.0000 C   0  0
   13.8091    5.8421    0.0000 C   0  0
   13.0750    5.8421    0.0000 C   0  0
   12.3409    6.2630    0.0000 C   0  0
   11.6068    5.8421    0.0000 C   0  0
   10.8727    5.8421    0.0000 C   0  0
   10.1386    6.2630    0.0000 C   0  0
    9.4045    5.8421    0.0000 C   0  0
    8.6704    5.8421    0.0000 C   0  0
    7.9364    6.2630    0.0000 C   0  0
    7.2023    5.8421    0.0000 C   0  0
    6.4682    6.2630    0.0000 C   0  0
    5.7341    5.8421    0.0000 C   0  0
    5.0000    6.2630    0.0000 C   0  0
   17.9118    7.4109    0.0000 C   0  0
   17.1777    6.9914    0.0000 C   0  0
   16.4436    7.4109    0.0000 C   0  0
   15.7096    7.4109    0.0000 C   0  0
   14.9755    6.9914    0.0000 C   0  0
   14.2414    7.4109    0.0000 C   0  0
   13.5073    7.4109    0.0000 C   0  0
   12.7732    6.9914    0.0000 C   0  0
   12.0391    7.4109    0.0000 C   0  0
   11.3050    7.4109    0.0000 C   0  0
   10.5709    6.9914    0.0000 C   0  0
    9.8368    7.4109    0.0000 C   0  0
    9.1027    7.4109    0.0000 C   0  0
    8.3687    6.9914    0.0000 C   0  0
    7.6346    7.4109    0.0000 C   0  0
    6.9005    6.9914    0.0000 C   0  0
    6.1664    7.4109    0.0000 C   0  0
    5.4323    6.9914    0.0000 C   0  0
   22.1492   10.1086    0.0000 C   0  0
   21.4151    9.6881    0.0000 C   0  0
   20.6810   10.1086    0.0000 C   0  0
   19.9469    9.6881    0.0000 C   0  0
   19.2128   10.1086    0.0000 C   0  0
   18.4787   10.1086    0.0000 C   0  0
   17.7446    9.6881    0.0000 C   0  0
   17.0105   10.1086    0.0000 C   0  0
   16.2764   10.1086    0.0000 C   0  0
   15.5423    9.6881    0.0000 C   0  0
   14.8083   10.1086    0.0000 C   0  0
   14.0742   10.1086    0.0000 C   0  0
   13.3401    9.6881    0.0000 C   0  0
   12.6060   10.1086    0.0000 C   0  0
   11.8719   10.1086    0.0000 C   0  0
   11.1378    9.6881    0.0000 C   0  0
   10.4037   10.1086    0.0000 C   0  0
    9.6696   10.1086    0.0000 C   0  0
    8.9355    9.6881    0.0000 C   0  0
    8.2014   10.1086    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012518

> <Synonyms>
LMGL03012518

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012518

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25197

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2556    7.4064    0.0000 C   0  0
   21.5283    6.9877    0.0000 C   0  0  1  0  0  0
   20.8014    7.4064    0.0000 C   0  0
   20.0742    6.9877    0.0000 O   0  0
   19.3473    7.4064    0.0000 C   0  0
   19.3473    8.2466    0.0000 O   0  0
   21.1082    6.2607    0.0000 O   0  0
   20.3811    5.8405    0.0000 C   0  0
   20.3811    5.0000    0.0000 O   0  0
   19.6542    6.2607    0.0000 C   0  0
   18.6203    6.9877    0.0000 C   0  0
   22.2556    8.2459    0.0000 O   0  0
   22.8492    8.8396    0.0000 C   0  0
   22.8492    9.6792    0.0000 C   0  0
   23.5763    8.4198    0.0000 O   0  0
   18.9216    5.8405    0.0000 C   0  0
   18.1889    6.2607    0.0000 C   0  0
   17.4562    5.8405    0.0000 C   0  0
   16.7235    6.2607    0.0000 C   0  0
   15.9907    5.8405    0.0000 C   0  0
   15.2580    6.2607    0.0000 C   0  0
   14.5253    5.8405    0.0000 C   0  0
   13.7926    6.2607    0.0000 C   0  0
   13.0599    5.8405    0.0000 C   0  0
   12.3272    6.2607    0.0000 C   0  0
   11.5944    5.8405    0.0000 C   0  0
   10.8617    5.8405    0.0000 C   0  0
   10.1290    6.2607    0.0000 C   0  0
    9.3963    5.8405    0.0000 C   0  0
    8.6636    5.8405    0.0000 C   0  0
    7.9309    6.2607    0.0000 C   0  0
    7.1981    5.8405    0.0000 C   0  0
    6.4654    6.2607    0.0000 C   0  0
    5.7327    5.8405    0.0000 C   0  0
    5.0000    6.2607    0.0000 C   0  0
   17.8877    7.4064    0.0000 C   0  0
   17.1549    6.9877    0.0000 C   0  0
   16.4222    7.4064    0.0000 C   0  0
   15.6895    7.4064    0.0000 C   0  0
   14.9568    6.9877    0.0000 C   0  0
   14.2241    7.4064    0.0000 C   0  0
   13.4914    7.4064    0.0000 C   0  0
   12.7587    6.9877    0.0000 C   0  0
   12.0259    7.4064    0.0000 C   0  0
   11.2932    7.4064    0.0000 C   0  0
   10.5605    6.9877    0.0000 C   0  0
    9.8278    7.4064    0.0000 C   0  0
    9.0951    7.4064    0.0000 C   0  0
    8.3624    6.9877    0.0000 C   0  0
    7.6296    7.4064    0.0000 C   0  0
    6.8969    7.4064    0.0000 C   0  0
    6.1642    6.9877    0.0000 C   0  0
    5.4315    7.4064    0.0000 C   0  0
   22.1171   10.0990    0.0000 C   0  0
   21.3843    9.6793    0.0000 C   0  0
   20.6516   10.0990    0.0000 C   0  0
   19.9189    9.6793    0.0000 C   0  0
   19.1862   10.0990    0.0000 C   0  0
   18.4535   10.0990    0.0000 C   0  0
   17.7208    9.6793    0.0000 C   0  0
   16.9881   10.0990    0.0000 C   0  0
   16.2553   10.0990    0.0000 C   0  0
   15.5226    9.6793    0.0000 C   0  0
   14.7899   10.0990    0.0000 C   0  0
   14.0572   10.0990    0.0000 C   0  0
   13.3245    9.6793    0.0000 C   0  0
   12.5918   10.0990    0.0000 C   0  0
   11.8590   10.0990    0.0000 C   0  0
   11.1263    9.6793    0.0000 C   0  0
   10.3936   10.0990    0.0000 C   0  0
    9.6609   10.0990    0.0000 C   0  0
    8.9282    9.6793    0.0000 C   0  0
    8.1955   10.0990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012519

> <Synonyms>
LMGL03012519

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012519

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25198

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4247    7.3883    0.0000 C   0  0
   21.7029    6.9727    0.0000 C   0  0  1  0  0  0
   20.9815    7.3883    0.0000 C   0  0
   20.2598    6.9727    0.0000 O   0  0
   19.5383    7.3883    0.0000 C   0  0
   19.5383    8.2222    0.0000 O   0  0
   21.2859    6.2512    0.0000 O   0  0
   20.5644    5.8342    0.0000 C   0  0
   20.5644    5.0000    0.0000 O   0  0
   19.8429    6.2512    0.0000 C   0  0
   18.8168    6.9727    0.0000 C   0  0
   22.4247    8.2215    0.0000 O   0  0
   23.0138    8.8107    0.0000 C   0  0
   23.0138    9.6440    0.0000 C   0  0
   23.7355    8.3940    0.0000 O   0  0
   19.1158    5.8342    0.0000 C   0  0
   18.3886    6.2512    0.0000 C   0  0
   17.6614    5.8342    0.0000 C   0  0
   16.9342    6.2512    0.0000 C   0  0
   16.2070    5.8342    0.0000 C   0  0
   15.4798    6.2512    0.0000 C   0  0
   14.7526    5.8342    0.0000 C   0  0
   14.0254    6.2512    0.0000 C   0  0
   13.2982    6.2512    0.0000 C   0  0
   12.5710    5.8342    0.0000 C   0  0
   11.8438    6.2512    0.0000 C   0  0
   11.1166    6.2512    0.0000 C   0  0
   10.3894    5.8342    0.0000 C   0  0
    9.6622    6.2512    0.0000 C   0  0
    8.9350    6.2512    0.0000 C   0  0
    8.2078    5.8342    0.0000 C   0  0
    7.4806    6.2512    0.0000 C   0  0
    6.7534    5.8342    0.0000 C   0  0
    6.0262    6.2512    0.0000 C   0  0
    5.2990    5.8342    0.0000 C   0  0
   18.0897    7.3883    0.0000 C   0  0
   17.3625    6.9727    0.0000 C   0  0
   16.6352    7.3883    0.0000 C   0  0
   15.9080    6.9727    0.0000 C   0  0
   15.1808    7.3883    0.0000 C   0  0
   14.4536    6.9727    0.0000 C   0  0
   13.7264    7.3883    0.0000 C   0  0
   12.9992    6.9727    0.0000 C   0  0
   12.2720    7.3883    0.0000 C   0  0
   11.5448    6.9727    0.0000 C   0  0
   10.8176    7.3883    0.0000 C   0  0
   10.0904    6.9727    0.0000 C   0  0
    9.3632    7.3883    0.0000 C   0  0
    8.6360    6.9727    0.0000 C   0  0
    7.9088    7.3883    0.0000 C   0  0
    7.1816    6.9727    0.0000 C   0  0
    6.4544    7.3883    0.0000 C   0  0
    5.7272    6.9727    0.0000 C   0  0
    5.0000    7.3883    0.0000 C   0  0
   22.2872   10.0606    0.0000 C   0  0
   21.5600    9.6441    0.0000 C   0  0
   20.8328   10.0606    0.0000 C   0  0
   20.1056    9.6441    0.0000 C   0  0
   19.3784   10.0606    0.0000 C   0  0
   18.6512   10.0606    0.0000 C   0  0
   17.9240    9.6441    0.0000 C   0  0
   17.1968   10.0606    0.0000 C   0  0
   16.4696   10.0606    0.0000 C   0  0
   15.7424    9.6441    0.0000 C   0  0
   15.0152   10.0606    0.0000 C   0  0
   14.2880   10.0606    0.0000 C   0  0
   13.5608    9.6441    0.0000 C   0  0
   12.8336   10.0606    0.0000 C   0  0
   12.1064   10.0606    0.0000 C   0  0
   11.3792    9.6441    0.0000 C   0  0
   10.6520   10.0606    0.0000 C   0  0
    9.9248   10.0606    0.0000 C   0  0
    9.1976    9.6441    0.0000 C   0  0
    8.4704   10.0606    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012520

> <Synonyms>
LMGL03012520

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012520

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25199

> <Molecular_Formula>
C68H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0833    7.3792    0.0000 C   0  0
   22.3643    6.9653    0.0000 C   0  0  1  0  0  0
   21.6456    7.3792    0.0000 C   0  0
   20.9265    6.9653    0.0000 O   0  0
   20.2078    7.3792    0.0000 C   0  0
   20.2078    8.2100    0.0000 O   0  0
   21.9488    6.2465    0.0000 O   0  0
   21.2300    5.8310    0.0000 C   0  0
   21.2300    5.0000    0.0000 O   0  0
   20.5113    6.2465    0.0000 C   0  0
   19.4890    6.9653    0.0000 C   0  0
   23.0833    8.2093    0.0000 O   0  0
   23.6702    8.7963    0.0000 C   0  0
   23.6702    9.6264    0.0000 C   0  0
   24.3891    8.3812    0.0000 O   0  0
   19.7869    5.8310    0.0000 C   0  0
   19.0625    6.2465    0.0000 C   0  0
   18.3380    5.8310    0.0000 C   0  0
   17.6136    6.2465    0.0000 C   0  0
   16.8891    5.8310    0.0000 C   0  0
   16.1647    6.2465    0.0000 C   0  0
   15.4402    5.8310    0.0000 C   0  0
   14.7157    6.2465    0.0000 C   0  0
   13.9913    5.8310    0.0000 C   0  0
   13.2668    6.2465    0.0000 C   0  0
   12.5424    5.8310    0.0000 C   0  0
   11.8179    5.8310    0.0000 C   0  0
   11.0935    6.2465    0.0000 C   0  0
   10.3690    5.8310    0.0000 C   0  0
    9.6446    6.2465    0.0000 C   0  0
    8.9201    5.8310    0.0000 C   0  0
    8.1957    6.2465    0.0000 C   0  0
    7.4712    5.8310    0.0000 C   0  0
    6.7467    6.2465    0.0000 C   0  0
    6.0223    5.8310    0.0000 C   0  0
   18.7646    7.3792    0.0000 C   0  0
   18.0402    6.9653    0.0000 C   0  0
   17.3157    7.3792    0.0000 C   0  0
   16.5913    6.9653    0.0000 C   0  0
   15.8668    7.3792    0.0000 C   0  0
   15.1424    6.9653    0.0000 C   0  0
   14.4179    7.3792    0.0000 C   0  0
   13.6935    6.9653    0.0000 C   0  0
   12.9690    7.3792    0.0000 C   0  0
   12.2445    6.9653    0.0000 C   0  0
   11.5201    7.3792    0.0000 C   0  0
   10.7956    6.9653    0.0000 C   0  0
   10.0712    7.3792    0.0000 C   0  0
    9.3467    6.9653    0.0000 C   0  0
    8.6223    7.3792    0.0000 C   0  0
    7.8978    6.9653    0.0000 C   0  0
    7.1734    7.3792    0.0000 C   0  0
    6.4489    6.9653    0.0000 C   0  0
    5.7245    7.3792    0.0000 C   0  0
    5.0000    6.9653    0.0000 C   0  0
   22.9464   10.0415    0.0000 C   0  0
   22.2219    9.6265    0.0000 C   0  0
   21.4974   10.0415    0.0000 C   0  0
   20.7730    9.6265    0.0000 C   0  0
   20.0485   10.0415    0.0000 C   0  0
   19.3241   10.0415    0.0000 C   0  0
   18.5996    9.6265    0.0000 C   0  0
   17.8752   10.0415    0.0000 C   0  0
   17.1507   10.0415    0.0000 C   0  0
   16.4263    9.6265    0.0000 C   0  0
   15.7018   10.0415    0.0000 C   0  0
   14.9774   10.0415    0.0000 C   0  0
   14.2529    9.6265    0.0000 C   0  0
   13.5284   10.0415    0.0000 C   0  0
   12.8040   10.0415    0.0000 C   0  0
   12.0795    9.6265    0.0000 C   0  0
   11.3551   10.0415    0.0000 C   0  0
   10.6306   10.0415    0.0000 C   0  0
    9.9062    9.6265    0.0000 C   0  0
    9.1817   10.0415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012521

> <Synonyms>
LMGL03012521

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012521

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25200

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2885    7.4110    0.0000 C   0  0
   21.5599    6.9915    0.0000 C   0  0  1  0  0  0
   20.8316    7.4110    0.0000 C   0  0
   20.1030    6.9915    0.0000 O   0  0
   19.3747    7.4110    0.0000 C   0  0
   19.3747    8.2528    0.0000 O   0  0
   21.1389    6.2631    0.0000 O   0  0
   20.4105    5.8421    0.0000 C   0  0
   20.4105    5.0000    0.0000 O   0  0
   19.6822    6.2631    0.0000 C   0  0
   18.6463    6.9915    0.0000 C   0  0
   22.2885    8.2521    0.0000 O   0  0
   22.8832    8.8470    0.0000 C   0  0
   22.8832    9.6881    0.0000 C   0  0
   23.6117    8.4263    0.0000 O   0  0
   18.9482    5.8421    0.0000 C   0  0
   18.2141    6.2631    0.0000 C   0  0
   17.4799    6.2631    0.0000 C   0  0
   16.7458    5.8421    0.0000 C   0  0
   16.0117    6.2631    0.0000 C   0  0
   15.2776    6.2631    0.0000 C   0  0
   14.5435    5.8421    0.0000 C   0  0
   13.8094    6.2631    0.0000 C   0  0
   13.0753    6.2631    0.0000 C   0  0
   12.3411    5.8421    0.0000 C   0  0
   11.6070    6.2631    0.0000 C   0  0
   10.8729    6.2631    0.0000 C   0  0
   10.1388    5.8421    0.0000 C   0  0
    9.4047    6.2631    0.0000 C   0  0
    8.6706    6.2631    0.0000 C   0  0
    7.9365    5.8421    0.0000 C   0  0
    7.2023    6.2631    0.0000 C   0  0
    6.4682    6.2631    0.0000 C   0  0
    5.7341    5.8421    0.0000 C   0  0
    5.0000    6.2631    0.0000 C   0  0
   17.9123    7.4110    0.0000 C   0  0
   17.1781    6.9915    0.0000 C   0  0
   16.4440    7.4110    0.0000 C   0  0
   15.7099    6.9915    0.0000 C   0  0
   14.9758    7.4110    0.0000 C   0  0
   14.2417    6.9915    0.0000 C   0  0
   13.5076    7.4110    0.0000 C   0  0
   12.7735    6.9915    0.0000 C   0  0
   12.0393    7.4110    0.0000 C   0  0
   11.3052    7.4110    0.0000 C   0  0
   10.5711    6.9915    0.0000 C   0  0
    9.8370    7.4110    0.0000 C   0  0
    9.1029    6.9915    0.0000 C   0  0
    8.3688    7.4110    0.0000 C   0  0
    7.6347    6.9915    0.0000 C   0  0
    6.9005    7.4110    0.0000 C   0  0
    6.1664    6.9915    0.0000 C   0  0
    5.4323    7.4110    0.0000 C   0  0
   22.1497   10.1087    0.0000 C   0  0
   21.4156    9.6882    0.0000 C   0  0
   20.6815    9.6882    0.0000 C   0  0
   19.9474   10.1087    0.0000 C   0  0
   19.2133    9.6882    0.0000 C   0  0
   18.4792    9.6882    0.0000 C   0  0
   17.7450   10.1087    0.0000 C   0  0
   17.0109    9.6882    0.0000 C   0  0
   16.2768    9.6882    0.0000 C   0  0
   15.5427   10.1087    0.0000 C   0  0
   14.8086    9.6882    0.0000 C   0  0
   14.0745    9.6882    0.0000 C   0  0
   13.3404   10.1087    0.0000 C   0  0
   12.6062    9.6882    0.0000 C   0  0
   11.8721    9.6882    0.0000 C   0  0
   11.1380   10.1087    0.0000 C   0  0
   10.4039    9.6882    0.0000 C   0  0
    9.6698    9.6882    0.0000 C   0  0
    8.9357   10.1087    0.0000 C   0  0
    8.2016    9.6882    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012522

> <Synonyms>
LMGL03012522

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012522

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25201

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2883    7.4109    0.0000 C   0  0
   21.5597    6.9915    0.0000 C   0  0  1  0  0  0
   20.8314    7.4109    0.0000 C   0  0
   20.1028    6.9915    0.0000 O   0  0
   19.3745    7.4109    0.0000 C   0  0
   19.3745    8.2528    0.0000 O   0  0
   21.1387    6.2631    0.0000 O   0  0
   20.4103    5.8421    0.0000 C   0  0
   20.4103    5.0000    0.0000 O   0  0
   19.6820    6.2631    0.0000 C   0  0
   18.6461    6.9915    0.0000 C   0  0
   22.2883    8.2521    0.0000 O   0  0
   22.8830    8.8469    0.0000 C   0  0
   22.8830    9.6881    0.0000 C   0  0
   23.6115    8.4262    0.0000 O   0  0
   18.9480    5.8421    0.0000 C   0  0
   18.2139    6.2631    0.0000 C   0  0
   17.4798    5.8421    0.0000 C   0  0
   16.7457    6.2631    0.0000 C   0  0
   16.0116    5.8421    0.0000 C   0  0
   15.2775    5.8421    0.0000 C   0  0
   14.5434    6.2631    0.0000 C   0  0
   13.8093    5.8421    0.0000 C   0  0
   13.0752    5.8421    0.0000 C   0  0
   12.3411    6.2631    0.0000 C   0  0
   11.6069    5.8421    0.0000 C   0  0
   10.8728    5.8421    0.0000 C   0  0
   10.1387    6.2631    0.0000 C   0  0
    9.4046    5.8421    0.0000 C   0  0
    8.6705    5.8421    0.0000 C   0  0
    7.9364    6.2631    0.0000 C   0  0
    7.2023    5.8421    0.0000 C   0  0
    6.4682    5.8421    0.0000 C   0  0
    5.7341    6.2631    0.0000 C   0  0
    5.0000    5.8421    0.0000 C   0  0
   17.9121    7.4109    0.0000 C   0  0
   17.1780    6.9915    0.0000 C   0  0
   16.4439    7.4109    0.0000 C   0  0
   15.7098    6.9915    0.0000 C   0  0
   14.9757    7.4109    0.0000 C   0  0
   14.2416    6.9915    0.0000 C   0  0
   13.5075    7.4109    0.0000 C   0  0
   12.7734    6.9915    0.0000 C   0  0
   12.0393    7.4109    0.0000 C   0  0
   11.3051    7.4109    0.0000 C   0  0
   10.5710    6.9915    0.0000 C   0  0
    9.8369    7.4109    0.0000 C   0  0
    9.1028    7.4109    0.0000 C   0  0
    8.3687    6.9915    0.0000 C   0  0
    7.6346    7.4109    0.0000 C   0  0
    6.9005    6.9915    0.0000 C   0  0
    6.1664    7.4109    0.0000 C   0  0
    5.4323    6.9915    0.0000 C   0  0
   22.1495   10.1087    0.0000 C   0  0
   21.4154    9.6882    0.0000 C   0  0
   20.6813    9.6882    0.0000 C   0  0
   19.9472   10.1087    0.0000 C   0  0
   19.2131    9.6882    0.0000 C   0  0
   18.4790    9.6882    0.0000 C   0  0
   17.7449   10.1087    0.0000 C   0  0
   17.0108    9.6882    0.0000 C   0  0
   16.2767    9.6882    0.0000 C   0  0
   15.5426   10.1087    0.0000 C   0  0
   14.8085    9.6882    0.0000 C   0  0
   14.0744    9.6882    0.0000 C   0  0
   13.3403   10.1087    0.0000 C   0  0
   12.6061    9.6882    0.0000 C   0  0
   11.8720    9.6882    0.0000 C   0  0
   11.1379   10.1087    0.0000 C   0  0
   10.4038    9.6882    0.0000 C   0  0
    9.6697    9.6882    0.0000 C   0  0
    8.9356   10.1087    0.0000 C   0  0
    8.2015    9.6882    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012523

> <Synonyms>
LMGL03012523

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012523

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25202

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2881    7.4109    0.0000 C   0  0
   21.5595    6.9914    0.0000 C   0  0  1  0  0  0
   20.8312    7.4109    0.0000 C   0  0
   20.1026    6.9914    0.0000 O   0  0
   19.3743    7.4109    0.0000 C   0  0
   19.3743    8.2528    0.0000 O   0  0
   21.1385    6.2631    0.0000 O   0  0
   20.4101    5.8421    0.0000 C   0  0
   20.4101    5.0000    0.0000 O   0  0
   19.6818    6.2631    0.0000 C   0  0
   18.6459    6.9914    0.0000 C   0  0
   22.2881    8.2520    0.0000 O   0  0
   22.8828    8.8469    0.0000 C   0  0
   22.8828    9.6880    0.0000 C   0  0
   23.6113    8.4262    0.0000 O   0  0
   18.9478    5.8421    0.0000 C   0  0
   18.2137    6.2631    0.0000 C   0  0
   17.4796    5.8421    0.0000 C   0  0
   16.7455    6.2631    0.0000 C   0  0
   16.0114    5.8421    0.0000 C   0  0
   15.2773    5.8421    0.0000 C   0  0
   14.5432    6.2631    0.0000 C   0  0
   13.8092    5.8421    0.0000 C   0  0
   13.0751    5.8421    0.0000 C   0  0
   12.3410    6.2631    0.0000 C   0  0
   11.6069    5.8421    0.0000 C   0  0
   10.8728    5.8421    0.0000 C   0  0
   10.1387    6.2631    0.0000 C   0  0
    9.4046    5.8421    0.0000 C   0  0
    8.6705    5.8421    0.0000 C   0  0
    7.9364    6.2631    0.0000 C   0  0
    7.2023    5.8421    0.0000 C   0  0
    6.4682    6.2631    0.0000 C   0  0
    5.7341    5.8421    0.0000 C   0  0
    5.0000    6.2631    0.0000 C   0  0
   17.9119    7.4109    0.0000 C   0  0
   17.1778    6.9914    0.0000 C   0  0
   16.4437    7.4109    0.0000 C   0  0
   15.7096    6.9914    0.0000 C   0  0
   14.9755    7.4109    0.0000 C   0  0
   14.2415    6.9914    0.0000 C   0  0
   13.5074    6.9914    0.0000 C   0  0
   12.7733    7.4109    0.0000 C   0  0
   12.0392    6.9914    0.0000 C   0  0
   11.3051    6.9914    0.0000 C   0  0
   10.5710    7.4109    0.0000 C   0  0
    9.8369    6.9914    0.0000 C   0  0
    9.1028    6.9914    0.0000 C   0  0
    8.3687    7.4109    0.0000 C   0  0
    7.6346    6.9914    0.0000 C   0  0
    6.9005    7.4109    0.0000 C   0  0
    6.1664    6.9914    0.0000 C   0  0
    5.4323    7.4109    0.0000 C   0  0
   22.1493   10.1086    0.0000 C   0  0
   21.4152    9.6881    0.0000 C   0  0
   20.6811    9.6881    0.0000 C   0  0
   19.9470   10.1086    0.0000 C   0  0
   19.2129    9.6881    0.0000 C   0  0
   18.4788    9.6881    0.0000 C   0  0
   17.7447   10.1086    0.0000 C   0  0
   17.0106    9.6881    0.0000 C   0  0
   16.2765    9.6881    0.0000 C   0  0
   15.5424   10.1086    0.0000 C   0  0
   14.8083    9.6881    0.0000 C   0  0
   14.0742    9.6881    0.0000 C   0  0
   13.3401   10.1086    0.0000 C   0  0
   12.6060    9.6881    0.0000 C   0  0
   11.8720    9.6881    0.0000 C   0  0
   11.1379   10.1086    0.0000 C   0  0
   10.4038    9.6881    0.0000 C   0  0
    9.6697    9.6881    0.0000 C   0  0
    8.9356   10.1086    0.0000 C   0  0
    8.2015    9.6881    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012524

> <Synonyms>
LMGL03012524

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012524

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25203

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2557    7.4064    0.0000 C   0  0
   21.5285    6.9877    0.0000 C   0  0  1  0  0  0
   20.8016    7.4064    0.0000 C   0  0
   20.0743    6.9877    0.0000 O   0  0
   19.3474    7.4064    0.0000 C   0  0
   19.3474    8.2467    0.0000 O   0  0
   21.1083    6.2607    0.0000 O   0  0
   20.3813    5.8405    0.0000 C   0  0
   20.3813    5.0000    0.0000 O   0  0
   19.6543    6.2607    0.0000 C   0  0
   18.6204    6.9877    0.0000 C   0  0
   22.2557    8.2460    0.0000 O   0  0
   22.8493    8.8397    0.0000 C   0  0
   22.8493    9.6792    0.0000 C   0  0
   23.5764    8.4198    0.0000 O   0  0
   18.9217    5.8405    0.0000 C   0  0
   18.1890    6.2607    0.0000 C   0  0
   17.4563    5.8405    0.0000 C   0  0
   16.7236    6.2607    0.0000 C   0  0
   15.9908    5.8405    0.0000 C   0  0
   15.2581    6.2607    0.0000 C   0  0
   14.5254    5.8405    0.0000 C   0  0
   13.7927    6.2607    0.0000 C   0  0
   13.0599    5.8405    0.0000 C   0  0
   12.3272    6.2607    0.0000 C   0  0
   11.5945    5.8405    0.0000 C   0  0
   10.8618    5.8405    0.0000 C   0  0
   10.1291    6.2607    0.0000 C   0  0
    9.3963    5.8405    0.0000 C   0  0
    8.6636    5.8405    0.0000 C   0  0
    7.9309    6.2607    0.0000 C   0  0
    7.1982    5.8405    0.0000 C   0  0
    6.4654    6.2607    0.0000 C   0  0
    5.7327    5.8405    0.0000 C   0  0
    5.0000    6.2607    0.0000 C   0  0
   17.8878    7.4064    0.0000 C   0  0
   17.1550    6.9877    0.0000 C   0  0
   16.4223    7.4064    0.0000 C   0  0
   15.6896    7.4064    0.0000 C   0  0
   14.9569    6.9877    0.0000 C   0  0
   14.2242    7.4064    0.0000 C   0  0
   13.4914    7.4064    0.0000 C   0  0
   12.7587    6.9877    0.0000 C   0  0
   12.0260    7.4064    0.0000 C   0  0
   11.2933    7.4064    0.0000 C   0  0
   10.5605    6.9877    0.0000 C   0  0
    9.8278    7.4064    0.0000 C   0  0
    9.0951    7.4064    0.0000 C   0  0
    8.3624    6.9877    0.0000 C   0  0
    7.6297    7.4064    0.0000 C   0  0
    6.8969    6.9877    0.0000 C   0  0
    6.1642    7.4064    0.0000 C   0  0
    5.4315    6.9877    0.0000 C   0  0
   22.1172   10.0990    0.0000 C   0  0
   21.3845    9.6793    0.0000 C   0  0
   20.6518    9.6793    0.0000 C   0  0
   19.9190   10.0990    0.0000 C   0  0
   19.1863    9.6793    0.0000 C   0  0
   18.4536    9.6793    0.0000 C   0  0
   17.7209   10.0990    0.0000 C   0  0
   16.9882    9.6793    0.0000 C   0  0
   16.2554    9.6793    0.0000 C   0  0
   15.5227   10.0990    0.0000 C   0  0
   14.7900    9.6793    0.0000 C   0  0
   14.0573    9.6793    0.0000 C   0  0
   13.3245   10.0990    0.0000 C   0  0
   12.5918    9.6793    0.0000 C   0  0
   11.8591    9.6793    0.0000 C   0  0
   11.1264   10.0990    0.0000 C   0  0
   10.3937    9.6793    0.0000 C   0  0
    9.6609    9.6793    0.0000 C   0  0
    8.9282   10.0990    0.0000 C   0  0
    8.1955    9.6793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012525

> <Synonyms>
LMGL03012525

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012525

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25204

> <Molecular_Formula>
C67H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.79894

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3199    7.4153    0.0000 C   0  0
   21.5899    6.9951    0.0000 C   0  0  1  0  0  0
   20.8603    7.4153    0.0000 C   0  0
   20.1304    6.9951    0.0000 O   0  0
   19.4008    7.4153    0.0000 C   0  0
   19.4008    8.2587    0.0000 O   0  0
   21.1682    6.2654    0.0000 O   0  0
   20.4385    5.8436    0.0000 C   0  0
   20.4385    5.0000    0.0000 O   0  0
   19.7088    6.2654    0.0000 C   0  0
   18.6710    6.9951    0.0000 C   0  0
   22.3199    8.2580    0.0000 O   0  0
   22.9157    8.8539    0.0000 C   0  0
   22.9157    9.6966    0.0000 C   0  0
   23.6455    8.4325    0.0000 O   0  0
   18.9735    5.8436    0.0000 C   0  0
   18.2380    6.2654    0.0000 C   0  0
   17.5026    5.8436    0.0000 C   0  0
   16.7672    6.2654    0.0000 C   0  0
   16.0317    5.8436    0.0000 C   0  0
   15.2963    6.2654    0.0000 C   0  0
   14.5608    5.8436    0.0000 C   0  0
   13.8254    6.2654    0.0000 C   0  0
   13.0899    6.2654    0.0000 C   0  0
   12.3545    5.8436    0.0000 C   0  0
   11.6190    6.2654    0.0000 C   0  0
   10.8836    6.2654    0.0000 C   0  0
   10.1481    5.8436    0.0000 C   0  0
    9.4127    6.2654    0.0000 C   0  0
    8.6772    6.2654    0.0000 C   0  0
    7.9418    5.8436    0.0000 C   0  0
    7.2063    6.2654    0.0000 C   0  0
    6.4709    5.8436    0.0000 C   0  0
    5.7354    6.2654    0.0000 C   0  0
    5.0000    5.8436    0.0000 C   0  0
   17.9357    7.4153    0.0000 C   0  0
   17.2002    6.9951    0.0000 C   0  0
   16.4648    7.4153    0.0000 C   0  0
   15.7294    7.4153    0.0000 C   0  0
   14.9939    6.9951    0.0000 C   0  0
   14.2585    7.4153    0.0000 C   0  0
   13.5230    7.4153    0.0000 C   0  0
   12.7876    6.9951    0.0000 C   0  0
   12.0521    7.4153    0.0000 C   0  0
   11.3167    7.4153    0.0000 C   0  0
   10.5812    6.9951    0.0000 C   0  0
    9.8458    7.4153    0.0000 C   0  0
    9.1103    7.4153    0.0000 C   0  0
    8.3749    6.9951    0.0000 C   0  0
    7.6394    7.4153    0.0000 C   0  0
    6.9040    7.4153    0.0000 C   0  0
    6.1685    6.9951    0.0000 C   0  0
    5.4331    7.4153    0.0000 C   0  0
   22.1809   10.1180    0.0000 C   0  0
   21.4454    9.6967    0.0000 C   0  0
   20.7100    9.6967    0.0000 C   0  0
   19.9745   10.1180    0.0000 C   0  0
   19.2391    9.6967    0.0000 C   0  0
   18.5036    9.6967    0.0000 C   0  0
   17.7682   10.1180    0.0000 C   0  0
   17.0327    9.6967    0.0000 C   0  0
   16.2973    9.6967    0.0000 C   0  0
   15.5618   10.1180    0.0000 C   0  0
   14.8264    9.6967    0.0000 C   0  0
   14.0909    9.6967    0.0000 C   0  0
   13.3555   10.1180    0.0000 C   0  0
   12.6200    9.6967    0.0000 C   0  0
   11.8846    9.6967    0.0000 C   0  0
   11.1492   10.1180    0.0000 C   0  0
   10.4137    9.6967    0.0000 C   0  0
    9.6783    9.6967    0.0000 C   0  0
    8.9428   10.1180    0.0000 C   0  0
    8.2074    9.6967    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012526

> <Synonyms>
LMGL03012526

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012526

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25205

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3930    7.3839    0.0000 C   0  0
   21.6725    6.9691    0.0000 C   0  0  1  0  0  0
   20.9524    7.3839    0.0000 C   0  0
   20.2320    6.9691    0.0000 O   0  0
   19.5118    7.3839    0.0000 C   0  0
   19.5118    8.2164    0.0000 O   0  0
   21.2563    6.2489    0.0000 O   0  0
   20.5360    5.8326    0.0000 C   0  0
   20.5360    5.0000    0.0000 O   0  0
   19.8159    6.2489    0.0000 C   0  0
   18.7916    6.9691    0.0000 C   0  0
   22.3930    8.2156    0.0000 O   0  0
   22.9810    8.8038    0.0000 C   0  0
   22.9810    9.6355    0.0000 C   0  0
   23.7014    8.3878    0.0000 O   0  0
   19.0901    5.8326    0.0000 C   0  0
   18.3642    6.2489    0.0000 C   0  0
   17.6384    5.8326    0.0000 C   0  0
   16.9125    6.2489    0.0000 C   0  0
   16.1866    5.8326    0.0000 C   0  0
   15.4607    6.2489    0.0000 C   0  0
   14.7348    5.8326    0.0000 C   0  0
   14.0090    6.2489    0.0000 C   0  0
   13.2831    5.8326    0.0000 C   0  0
   12.5572    6.2489    0.0000 C   0  0
   11.8313    5.8326    0.0000 C   0  0
   11.1055    5.8326    0.0000 C   0  0
   10.3796    6.2489    0.0000 C   0  0
    9.6537    5.8326    0.0000 C   0  0
    8.9278    6.2489    0.0000 C   0  0
    8.2019    5.8326    0.0000 C   0  0
    7.4761    6.2489    0.0000 C   0  0
    6.7502    5.8326    0.0000 C   0  0
    6.0243    6.2489    0.0000 C   0  0
    5.2984    5.8326    0.0000 C   0  0
   18.0658    7.3839    0.0000 C   0  0
   17.3399    6.9691    0.0000 C   0  0
   16.6141    7.3839    0.0000 C   0  0
   15.8882    6.9691    0.0000 C   0  0
   15.1623    7.3839    0.0000 C   0  0
   14.4364    6.9691    0.0000 C   0  0
   13.7106    7.3839    0.0000 C   0  0
   12.9847    6.9691    0.0000 C   0  0
   12.2588    7.3839    0.0000 C   0  0
   11.5329    6.9691    0.0000 C   0  0
   10.8070    7.3839    0.0000 C   0  0
   10.0812    6.9691    0.0000 C   0  0
    9.3553    7.3839    0.0000 C   0  0
    8.6294    6.9691    0.0000 C   0  0
    7.9035    7.3839    0.0000 C   0  0
    7.1776    6.9691    0.0000 C   0  0
    6.4518    7.3839    0.0000 C   0  0
    5.7259    6.9691    0.0000 C   0  0
    5.0000    7.3839    0.0000 C   0  0
   22.2558   10.0514    0.0000 C   0  0
   21.5299    9.6356    0.0000 C   0  0
   20.8040    9.6356    0.0000 C   0  0
   20.0781   10.0514    0.0000 C   0  0
   19.3522    9.6356    0.0000 C   0  0
   18.6264    9.6356    0.0000 C   0  0
   17.9005   10.0514    0.0000 C   0  0
   17.1746    9.6356    0.0000 C   0  0
   16.4487    9.6356    0.0000 C   0  0
   15.7228   10.0514    0.0000 C   0  0
   14.9970    9.6356    0.0000 C   0  0
   14.2711    9.6356    0.0000 C   0  0
   13.5452   10.0514    0.0000 C   0  0
   12.8193    9.6356    0.0000 C   0  0
   12.0935    9.6356    0.0000 C   0  0
   11.3676   10.0514    0.0000 C   0  0
   10.6417    9.6356    0.0000 C   0  0
    9.9158    9.6356    0.0000 C   0  0
    9.1899   10.0514    0.0000 C   0  0
    8.4641    9.6356    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012527

> <Synonyms>
LMGL03012527

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012527

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25206

> <Molecular_Formula>
C68H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0832    7.3792    0.0000 C   0  0
   22.3642    6.9653    0.0000 C   0  0  1  0  0  0
   21.6455    7.3792    0.0000 C   0  0
   20.9265    6.9653    0.0000 O   0  0
   20.2078    7.3792    0.0000 C   0  0
   20.2078    8.2100    0.0000 O   0  0
   21.9488    6.2465    0.0000 O   0  0
   21.2299    5.8310    0.0000 C   0  0
   21.2299    5.0000    0.0000 O   0  0
   20.5112    6.2465    0.0000 C   0  0
   19.4889    6.9653    0.0000 C   0  0
   23.0832    8.2093    0.0000 O   0  0
   23.6701    8.7963    0.0000 C   0  0
   23.6701    9.6264    0.0000 C   0  0
   24.3890    8.3812    0.0000 O   0  0
   19.7869    5.8310    0.0000 C   0  0
   19.0624    6.2465    0.0000 C   0  0
   18.3380    5.8310    0.0000 C   0  0
   17.6135    6.2465    0.0000 C   0  0
   16.8891    5.8310    0.0000 C   0  0
   16.1646    6.2465    0.0000 C   0  0
   15.4402    5.8310    0.0000 C   0  0
   14.7157    6.2465    0.0000 C   0  0
   13.9913    5.8310    0.0000 C   0  0
   13.2668    6.2465    0.0000 C   0  0
   12.5423    5.8310    0.0000 C   0  0
   11.8179    6.2465    0.0000 C   0  0
   11.0934    5.8310    0.0000 C   0  0
   10.3690    6.2465    0.0000 C   0  0
    9.6445    5.8310    0.0000 C   0  0
    8.9201    6.2465    0.0000 C   0  0
    8.1956    5.8310    0.0000 C   0  0
    7.4712    6.2465    0.0000 C   0  0
    6.7467    5.8310    0.0000 C   0  0
    6.0223    6.2465    0.0000 C   0  0
   18.7646    7.3792    0.0000 C   0  0
   18.0401    6.9653    0.0000 C   0  0
   17.3157    7.3792    0.0000 C   0  0
   16.5912    6.9653    0.0000 C   0  0
   15.8668    7.3792    0.0000 C   0  0
   15.1423    6.9653    0.0000 C   0  0
   14.4179    7.3792    0.0000 C   0  0
   13.6934    6.9653    0.0000 C   0  0
   12.9690    7.3792    0.0000 C   0  0
   12.2445    6.9653    0.0000 C   0  0
   11.5201    7.3792    0.0000 C   0  0
   10.7956    6.9653    0.0000 C   0  0
   10.0712    7.3792    0.0000 C   0  0
    9.3467    6.9653    0.0000 C   0  0
    8.6223    7.3792    0.0000 C   0  0
    7.8978    6.9653    0.0000 C   0  0
    7.1734    7.3792    0.0000 C   0  0
    6.4489    6.9653    0.0000 C   0  0
    5.7245    7.3792    0.0000 C   0  0
    5.0000    6.9653    0.0000 C   0  0
   22.9463   10.0415    0.0000 C   0  0
   22.2218    9.6265    0.0000 C   0  0
   21.4974    9.6265    0.0000 C   0  0
   20.7729   10.0415    0.0000 C   0  0
   20.0485    9.6265    0.0000 C   0  0
   19.3240    9.6265    0.0000 C   0  0
   18.5996   10.0415    0.0000 C   0  0
   17.8751    9.6265    0.0000 C   0  0
   17.1507    9.6265    0.0000 C   0  0
   16.4262   10.0415    0.0000 C   0  0
   15.7018    9.6265    0.0000 C   0  0
   14.9773    9.6265    0.0000 C   0  0
   14.2529   10.0415    0.0000 C   0  0
   13.5284    9.6265    0.0000 C   0  0
   12.8040    9.6265    0.0000 C   0  0
   12.0795   10.0415    0.0000 C   0  0
   11.3551    9.6265    0.0000 C   0  0
   10.6306    9.6265    0.0000 C   0  0
    9.9061   10.0415    0.0000 C   0  0
    9.1817    9.6265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012528

> <Synonyms>
LMGL03012528

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012528

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25207

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0510    7.3750    0.0000 C   0  0
   22.3333    6.9618    0.0000 C   0  0  1  0  0  0
   21.6158    7.3750    0.0000 C   0  0
   20.8981    6.9618    0.0000 O   0  0
   20.1807    7.3750    0.0000 C   0  0
   20.1807    8.2043    0.0000 O   0  0
   21.9186    6.2442    0.0000 O   0  0
   21.2010    5.8295    0.0000 C   0  0
   21.2010    5.0000    0.0000 O   0  0
   20.4836    6.2442    0.0000 C   0  0
   19.4631    6.9618    0.0000 C   0  0
   23.0510    8.2036    0.0000 O   0  0
   23.6369    8.7896    0.0000 C   0  0
   23.6369    9.6182    0.0000 C   0  0
   24.3545    8.3752    0.0000 O   0  0
   19.7605    5.8295    0.0000 C   0  0
   19.0374    6.2442    0.0000 C   0  0
   18.3142    5.8295    0.0000 C   0  0
   17.5910    6.2442    0.0000 C   0  0
   16.8679    5.8295    0.0000 C   0  0
   16.1447    6.2442    0.0000 C   0  0
   15.4216    5.8295    0.0000 C   0  0
   14.6984    6.2442    0.0000 C   0  0
   13.9752    5.8295    0.0000 C   0  0
   13.2521    6.2442    0.0000 C   0  0
   12.5289    5.8295    0.0000 C   0  0
   11.8058    5.8295    0.0000 C   0  0
   11.0826    6.2442    0.0000 C   0  0
   10.3594    5.8295    0.0000 C   0  0
    9.6363    5.8295    0.0000 C   0  0
    8.9131    6.2442    0.0000 C   0  0
    8.1899    5.8295    0.0000 C   0  0
    7.4668    6.2442    0.0000 C   0  0
    6.7436    5.8295    0.0000 C   0  0
    6.0205    6.2442    0.0000 C   0  0
   18.7401    7.3750    0.0000 C   0  0
   18.0169    6.9618    0.0000 C   0  0
   17.2937    7.3750    0.0000 C   0  0
   16.5706    6.9618    0.0000 C   0  0
   15.8474    7.3750    0.0000 C   0  0
   15.1243    6.9618    0.0000 C   0  0
   14.4011    7.3750    0.0000 C   0  0
   13.6779    6.9618    0.0000 C   0  0
   12.9548    7.3750    0.0000 C   0  0
   12.2316    6.9618    0.0000 C   0  0
   11.5085    7.3750    0.0000 C   0  0
   10.7853    7.3750    0.0000 C   0  0
   10.0621    6.9618    0.0000 C   0  0
    9.3390    7.3750    0.0000 C   0  0
    8.6158    6.9618    0.0000 C   0  0
    7.8926    7.3750    0.0000 C   0  0
    7.1695    6.9618    0.0000 C   0  0
    6.4463    7.3750    0.0000 C   0  0
    5.7232    6.9618    0.0000 C   0  0
    5.0000    7.3750    0.0000 C   0  0
   22.9143   10.0325    0.0000 C   0  0
   22.1912    9.6183    0.0000 C   0  0
   21.4680   10.0325    0.0000 C   0  0
   20.7448    9.6183    0.0000 C   0  0
   20.0217   10.0325    0.0000 C   0  0
   19.2985    9.6183    0.0000 C   0  0
   18.5753   10.0325    0.0000 C   0  0
   17.8522    9.6183    0.0000 C   0  0
   17.1290   10.0325    0.0000 C   0  0
   16.4059    9.6183    0.0000 C   0  0
   15.6827   10.0325    0.0000 C   0  0
   14.9595   10.0325    0.0000 C   0  0
   14.2364    9.6183    0.0000 C   0  0
   13.5132   10.0325    0.0000 C   0  0
   12.7901   10.0325    0.0000 C   0  0
   12.0669    9.6183    0.0000 C   0  0
   11.3437   10.0325    0.0000 C   0  0
   10.6206    9.6183    0.0000 C   0  0
    9.8974   10.0325    0.0000 C   0  0
    9.1742    9.6183    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012529

> <Synonyms>
LMGL03012529

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012529

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25208

> <Molecular_Formula>
C69H124O6

> <H_Count>
124

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.93979

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1478    7.3877    0.0000 C   0  0
   22.4262    6.9723    0.0000 C   0  0  1  0  0  0
   21.7049    7.3877    0.0000 C   0  0
   20.9833    6.9723    0.0000 O   0  0
   20.2620    7.3877    0.0000 C   0  0
   20.2620    8.2215    0.0000 O   0  0
   22.0093    6.2509    0.0000 O   0  0
   21.2879    5.8340    0.0000 C   0  0
   21.2879    5.0000    0.0000 O   0  0
   20.5666    6.2509    0.0000 C   0  0
   19.5407    6.9723    0.0000 C   0  0
   23.1478    8.2208    0.0000 O   0  0
   23.7368    8.8099    0.0000 C   0  0
   23.7368    9.6429    0.0000 C   0  0
   24.4583    8.3932    0.0000 O   0  0
   19.8397    5.8340    0.0000 C   0  0
   19.1126    6.2509    0.0000 C   0  0
   18.3856    5.8340    0.0000 C   0  0
   17.6585    6.2509    0.0000 C   0  0
   16.9315    5.8340    0.0000 C   0  0
   16.2045    6.2509    0.0000 C   0  0
   15.4774    5.8340    0.0000 C   0  0
   14.7504    6.2509    0.0000 C   0  0
   14.0233    6.2509    0.0000 C   0  0
   13.2963    5.8340    0.0000 C   0  0
   12.5693    6.2509    0.0000 C   0  0
   11.8422    6.2509    0.0000 C   0  0
   11.1152    5.8340    0.0000 C   0  0
   10.3882    6.2509    0.0000 C   0  0
    9.6611    6.2509    0.0000 C   0  0
    8.9341    5.8340    0.0000 C   0  0
    8.2070    6.2509    0.0000 C   0  0
    7.4800    5.8340    0.0000 C   0  0
    6.7530    6.2509    0.0000 C   0  0
    6.0259    5.8340    0.0000 C   0  0
   18.8137    7.3877    0.0000 C   0  0
   18.0867    6.9723    0.0000 C   0  0
   17.3596    7.3877    0.0000 C   0  0
   16.6326    6.9723    0.0000 C   0  0
   15.9056    7.3877    0.0000 C   0  0
   15.1785    6.9723    0.0000 C   0  0
   14.4515    7.3877    0.0000 C   0  0
   13.7245    6.9723    0.0000 C   0  0
   12.9974    6.9723    0.0000 C   0  0
   12.2704    7.3877    0.0000 C   0  0
   11.5433    6.9723    0.0000 C   0  0
   10.8163    6.9723    0.0000 C   0  0
   10.0893    7.3877    0.0000 C   0  0
    9.3622    6.9723    0.0000 C   0  0
    8.6352    6.9723    0.0000 C   0  0
    7.9082    7.3877    0.0000 C   0  0
    7.1811    6.9723    0.0000 C   0  0
    6.4541    7.3877    0.0000 C   0  0
    5.7270    6.9723    0.0000 C   0  0
    5.0000    7.3877    0.0000 C   0  0
   23.0103   10.0595    0.0000 C   0  0
   22.2833    9.6430    0.0000 C   0  0
   21.5563   10.0595    0.0000 C   0  0
   20.8292    9.6430    0.0000 C   0  0
   20.1022   10.0595    0.0000 C   0  0
   19.3752    9.6430    0.0000 C   0  0
   18.6481   10.0595    0.0000 C   0  0
   17.9211    9.6430    0.0000 C   0  0
   17.1940   10.0595    0.0000 C   0  0
   16.4670    9.6430    0.0000 C   0  0
   15.7400   10.0595    0.0000 C   0  0
   15.0129   10.0595    0.0000 C   0  0
   14.2859    9.6430    0.0000 C   0  0
   13.5589   10.0595    0.0000 C   0  0
   12.8318   10.0595    0.0000 C   0  0
   12.1048    9.6430    0.0000 C   0  0
   11.3777   10.0595    0.0000 C   0  0
   10.6507    9.6430    0.0000 C   0  0
    9.9237   10.0595    0.0000 C   0  0
    9.1966    9.6430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012530

> <Synonyms>
LMGL03012530

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012530

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25209

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4248    7.3883    0.0000 C   0  0
   21.7030    6.9727    0.0000 C   0  0  1  0  0  0
   20.9816    7.3883    0.0000 C   0  0
   20.2598    6.9727    0.0000 O   0  0
   19.5384    7.3883    0.0000 C   0  0
   19.5384    8.2222    0.0000 O   0  0
   21.2860    6.2512    0.0000 O   0  0
   20.5644    5.8342    0.0000 C   0  0
   20.5644    5.0000    0.0000 O   0  0
   19.8430    6.2512    0.0000 C   0  0
   18.8168    6.9727    0.0000 C   0  0
   22.4248    8.2215    0.0000 O   0  0
   23.0139    8.8108    0.0000 C   0  0
   23.0139    9.6440    0.0000 C   0  0
   23.7356    8.3940    0.0000 O   0  0
   19.1159    5.8342    0.0000 C   0  0
   18.3887    6.2512    0.0000 C   0  0
   17.6615    5.8342    0.0000 C   0  0
   16.9343    6.2512    0.0000 C   0  0
   16.2071    5.8342    0.0000 C   0  0
   15.4798    5.8342    0.0000 C   0  0
   14.7526    6.2512    0.0000 C   0  0
   14.0254    5.8342    0.0000 C   0  0
   13.2982    5.8342    0.0000 C   0  0
   12.5710    6.2512    0.0000 C   0  0
   11.8438    5.8342    0.0000 C   0  0
   11.1166    5.8342    0.0000 C   0  0
   10.3894    6.2512    0.0000 C   0  0
    9.6622    5.8342    0.0000 C   0  0
    8.9350    5.8342    0.0000 C   0  0
    8.2078    6.2512    0.0000 C   0  0
    7.4806    5.8342    0.0000 C   0  0
    6.7534    6.2512    0.0000 C   0  0
    6.0262    5.8342    0.0000 C   0  0
    5.2990    6.2512    0.0000 C   0  0
   18.0897    7.3883    0.0000 C   0  0
   17.3625    6.9727    0.0000 C   0  0
   16.6353    7.3883    0.0000 C   0  0
   15.9081    6.9727    0.0000 C   0  0
   15.1809    7.3883    0.0000 C   0  0
   14.4537    6.9727    0.0000 C   0  0
   13.7265    7.3883    0.0000 C   0  0
   12.9993    6.9727    0.0000 C   0  0
   12.2721    7.3883    0.0000 C   0  0
   11.5449    6.9727    0.0000 C   0  0
   10.8176    7.3883    0.0000 C   0  0
   10.0904    6.9727    0.0000 C   0  0
    9.3632    7.3883    0.0000 C   0  0
    8.6360    6.9727    0.0000 C   0  0
    7.9088    7.3883    0.0000 C   0  0
    7.1816    6.9727    0.0000 C   0  0
    6.4544    7.3883    0.0000 C   0  0
    5.7272    6.9727    0.0000 C   0  0
    5.0000    7.3883    0.0000 C   0  0
   22.2873   10.0606    0.0000 C   0  0
   21.5601    9.6441    0.0000 C   0  0
   20.8329   10.0606    0.0000 C   0  0
   20.1057    9.6441    0.0000 C   0  0
   19.3785   10.0606    0.0000 C   0  0
   18.6513   10.0606    0.0000 C   0  0
   17.9241    9.6441    0.0000 C   0  0
   17.1969   10.0606    0.0000 C   0  0
   16.4697   10.0606    0.0000 C   0  0
   15.7424    9.6441    0.0000 C   0  0
   15.0152   10.0606    0.0000 C   0  0
   14.2880   10.0606    0.0000 C   0  0
   13.5608    9.6441    0.0000 C   0  0
   12.8336   10.0606    0.0000 C   0  0
   12.1064   10.0606    0.0000 C   0  0
   11.3792    9.6441    0.0000 C   0  0
   10.6520   10.0606    0.0000 C   0  0
    9.9248    9.6441    0.0000 C   0  0
    9.1976   10.0606    0.0000 C   0  0
    8.4704    9.6441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012531

> <Synonyms>
LMGL03012531

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012531

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25210

> <Molecular_Formula>
C68H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0834    7.3792    0.0000 C   0  0
   22.3643    6.9653    0.0000 C   0  0  1  0  0  0
   21.6456    7.3792    0.0000 C   0  0
   20.9266    6.9653    0.0000 O   0  0
   20.2079    7.3792    0.0000 C   0  0
   20.2079    8.2101    0.0000 O   0  0
   21.9489    6.2465    0.0000 O   0  0
   21.2301    5.8310    0.0000 C   0  0
   21.2301    5.0000    0.0000 O   0  0
   20.5113    6.2465    0.0000 C   0  0
   19.4891    6.9653    0.0000 C   0  0
   23.0834    8.2093    0.0000 O   0  0
   23.6703    8.7964    0.0000 C   0  0
   23.6703    9.6265    0.0000 C   0  0
   24.3892    8.3812    0.0000 O   0  0
   19.7870    5.8310    0.0000 C   0  0
   19.0625    6.2465    0.0000 C   0  0
   18.3381    5.8310    0.0000 C   0  0
   17.6136    6.2465    0.0000 C   0  0
   16.8892    5.8310    0.0000 C   0  0
   16.1647    6.2465    0.0000 C   0  0
   15.4402    5.8310    0.0000 C   0  0
   14.7158    6.2465    0.0000 C   0  0
   13.9913    5.8310    0.0000 C   0  0
   13.2669    6.2465    0.0000 C   0  0
   12.5424    5.8310    0.0000 C   0  0
   11.8180    5.8310    0.0000 C   0  0
   11.0935    6.2465    0.0000 C   0  0
   10.3690    5.8310    0.0000 C   0  0
    9.6446    5.8310    0.0000 C   0  0
    8.9201    6.2465    0.0000 C   0  0
    8.1957    5.8310    0.0000 C   0  0
    7.4712    6.2465    0.0000 C   0  0
    6.7467    5.8310    0.0000 C   0  0
    6.0223    6.2465    0.0000 C   0  0
   18.7647    7.3792    0.0000 C   0  0
   18.0402    6.9653    0.0000 C   0  0
   17.3158    7.3792    0.0000 C   0  0
   16.5913    6.9653    0.0000 C   0  0
   15.8669    7.3792    0.0000 C   0  0
   15.1424    6.9653    0.0000 C   0  0
   14.4179    7.3792    0.0000 C   0  0
   13.6935    6.9653    0.0000 C   0  0
   12.9690    7.3792    0.0000 C   0  0
   12.2446    6.9653    0.0000 C   0  0
   11.5201    7.3792    0.0000 C   0  0
   10.7957    6.9653    0.0000 C   0  0
   10.0712    7.3792    0.0000 C   0  0
    9.3467    6.9653    0.0000 C   0  0
    8.6223    7.3792    0.0000 C   0  0
    7.8978    6.9653    0.0000 C   0  0
    7.1734    7.3792    0.0000 C   0  0
    6.4489    6.9653    0.0000 C   0  0
    5.7245    7.3792    0.0000 C   0  0
    5.0000    6.9653    0.0000 C   0  0
   22.9464   10.0415    0.0000 C   0  0
   22.2220    9.6266    0.0000 C   0  0
   21.4975   10.0415    0.0000 C   0  0
   20.7731    9.6266    0.0000 C   0  0
   20.0486   10.0415    0.0000 C   0  0
   19.3241   10.0415    0.0000 C   0  0
   18.5997    9.6266    0.0000 C   0  0
   17.8752   10.0415    0.0000 C   0  0
   17.1508   10.0415    0.0000 C   0  0
   16.4263    9.6266    0.0000 C   0  0
   15.7018   10.0415    0.0000 C   0  0
   14.9774   10.0415    0.0000 C   0  0
   14.2529    9.6266    0.0000 C   0  0
   13.5285   10.0415    0.0000 C   0  0
   12.8040   10.0415    0.0000 C   0  0
   12.0796    9.6266    0.0000 C   0  0
   11.3551   10.0415    0.0000 C   0  0
   10.6306    9.6266    0.0000 C   0  0
    9.9062   10.0415    0.0000 C   0  0
    9.1817    9.6266    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012532

> <Synonyms>
LMGL03012532

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012532

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25211

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1481    7.3878    0.0000 C   0  0
   22.4265    6.9723    0.0000 C   0  0  1  0  0  0
   21.7052    7.3878    0.0000 C   0  0
   20.9836    6.9723    0.0000 O   0  0
   20.2623    7.3878    0.0000 C   0  0
   20.2623    8.2215    0.0000 O   0  0
   22.0095    6.2509    0.0000 O   0  0
   21.2881    5.8340    0.0000 C   0  0
   21.2881    5.0000    0.0000 O   0  0
   20.5668    6.2509    0.0000 C   0  0
   19.5409    6.9723    0.0000 C   0  0
   23.1481    8.2208    0.0000 O   0  0
   23.7371    8.8099    0.0000 C   0  0
   23.7371    9.6430    0.0000 C   0  0
   24.4586    8.3933    0.0000 O   0  0
   19.8399    5.8340    0.0000 C   0  0
   19.1128    6.2509    0.0000 C   0  0
   18.3858    5.8340    0.0000 C   0  0
   17.6587    6.2509    0.0000 C   0  0
   16.9317    5.8340    0.0000 C   0  0
   16.2046    6.2509    0.0000 C   0  0
   15.4776    5.8340    0.0000 C   0  0
   14.7505    6.2509    0.0000 C   0  0
   14.0235    6.2509    0.0000 C   0  0
   13.2964    5.8340    0.0000 C   0  0
   12.5694    6.2509    0.0000 C   0  0
   11.8423    6.2509    0.0000 C   0  0
   11.1153    5.8340    0.0000 C   0  0
   10.3882    6.2509    0.0000 C   0  0
    9.6612    6.2509    0.0000 C   0  0
    8.9341    5.8340    0.0000 C   0  0
    8.2071    6.2509    0.0000 C   0  0
    7.4800    5.8340    0.0000 C   0  0
    6.7530    6.2509    0.0000 C   0  0
    6.0259    5.8340    0.0000 C   0  0
   18.8139    7.3878    0.0000 C   0  0
   18.0869    6.9723    0.0000 C   0  0
   17.3598    7.3878    0.0000 C   0  0
   16.6328    6.9723    0.0000 C   0  0
   15.9057    7.3878    0.0000 C   0  0
   15.1787    6.9723    0.0000 C   0  0
   14.4516    7.3878    0.0000 C   0  0
   13.7246    6.9723    0.0000 C   0  0
   12.9975    7.3878    0.0000 C   0  0
   12.2705    6.9723    0.0000 C   0  0
   11.5434    7.3878    0.0000 C   0  0
   10.8164    7.3878    0.0000 C   0  0
   10.0893    6.9723    0.0000 C   0  0
    9.3623    7.3878    0.0000 C   0  0
    8.6352    6.9723    0.0000 C   0  0
    7.9082    7.3878    0.0000 C   0  0
    7.1811    6.9723    0.0000 C   0  0
    6.4541    7.3878    0.0000 C   0  0
    5.7270    6.9723    0.0000 C   0  0
    5.0000    7.3878    0.0000 C   0  0
   23.0106   10.0596    0.0000 C   0  0
   22.2836    9.6431    0.0000 C   0  0
   21.5565   10.0596    0.0000 C   0  0
   20.8295    9.6431    0.0000 C   0  0
   20.1024   10.0596    0.0000 C   0  0
   19.3754   10.0596    0.0000 C   0  0
   18.6483    9.6431    0.0000 C   0  0
   17.9213   10.0596    0.0000 C   0  0
   17.1942   10.0596    0.0000 C   0  0
   16.4672    9.6431    0.0000 C   0  0
   15.7401   10.0596    0.0000 C   0  0
   15.0131   10.0596    0.0000 C   0  0
   14.2860    9.6431    0.0000 C   0  0
   13.5590   10.0596    0.0000 C   0  0
   12.8319   10.0596    0.0000 C   0  0
   12.1049    9.6431    0.0000 C   0  0
   11.3778   10.0596    0.0000 C   0  0
   10.6508    9.6431    0.0000 C   0  0
    9.9237   10.0596    0.0000 C   0  0
    9.1967    9.6431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012533

> <Synonyms>
LMGL03012533

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012533

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25212

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3202    7.4154    0.0000 C   0  0
   21.5902    6.9951    0.0000 C   0  0  1  0  0  0
   20.8606    7.4154    0.0000 C   0  0
   20.1306    6.9951    0.0000 O   0  0
   19.4010    7.4154    0.0000 C   0  0
   19.4010    8.2588    0.0000 O   0  0
   21.1685    6.2654    0.0000 O   0  0
   20.4387    5.8436    0.0000 C   0  0
   20.4387    5.0000    0.0000 O   0  0
   19.7091    6.2654    0.0000 C   0  0
   18.6713    6.9951    0.0000 C   0  0
   22.3202    8.2581    0.0000 O   0  0
   22.9160    8.8540    0.0000 C   0  0
   22.9160    9.6967    0.0000 C   0  0
   23.6458    8.4326    0.0000 O   0  0
   18.9737    5.8436    0.0000 C   0  0
   18.2383    6.2654    0.0000 C   0  0
   17.5028    5.8436    0.0000 C   0  0
   16.7673    6.2654    0.0000 C   0  0
   16.0319    5.8436    0.0000 C   0  0
   15.2964    5.8436    0.0000 C   0  0
   14.5610    6.2654    0.0000 C   0  0
   13.8255    5.8436    0.0000 C   0  0
   13.0901    5.8436    0.0000 C   0  0
   12.3546    6.2654    0.0000 C   0  0
   11.6191    5.8436    0.0000 C   0  0
   10.8837    5.8436    0.0000 C   0  0
   10.1482    6.2654    0.0000 C   0  0
    9.4128    5.8436    0.0000 C   0  0
    8.6773    5.8436    0.0000 C   0  0
    7.9418    6.2654    0.0000 C   0  0
    7.2064    5.8436    0.0000 C   0  0
    6.4709    5.8436    0.0000 C   0  0
    5.7355    6.2654    0.0000 C   0  0
    5.0000    5.8436    0.0000 C   0  0
   17.9359    7.4154    0.0000 C   0  0
   17.2005    6.9951    0.0000 C   0  0
   16.4650    7.4154    0.0000 C   0  0
   15.7295    7.4154    0.0000 C   0  0
   14.9941    6.9951    0.0000 C   0  0
   14.2586    7.4154    0.0000 C   0  0
   13.5232    7.4154    0.0000 C   0  0
   12.7877    6.9951    0.0000 C   0  0
   12.0522    7.4154    0.0000 C   0  0
   11.3168    7.4154    0.0000 C   0  0
   10.5813    6.9951    0.0000 C   0  0
    9.8459    7.4154    0.0000 C   0  0
    9.1104    7.4154    0.0000 C   0  0
    8.3749    6.9951    0.0000 C   0  0
    7.6395    7.4154    0.0000 C   0  0
    6.9040    6.9951    0.0000 C   0  0
    6.1686    7.4154    0.0000 C   0  0
    5.4331    6.9951    0.0000 C   0  0
   22.1811   10.1181    0.0000 C   0  0
   21.4457    9.6968    0.0000 C   0  0
   20.7102   10.1181    0.0000 C   0  0
   19.9748    9.6968    0.0000 C   0  0
   19.2393   10.1181    0.0000 C   0  0
   18.5038   10.1181    0.0000 C   0  0
   17.7684    9.6968    0.0000 C   0  0
   17.0329   10.1181    0.0000 C   0  0
   16.2975   10.1181    0.0000 C   0  0
   15.5620    9.6968    0.0000 C   0  0
   14.8266   10.1181    0.0000 C   0  0
   14.0911   10.1181    0.0000 C   0  0
   13.3556    9.6968    0.0000 C   0  0
   12.6202   10.1181    0.0000 C   0  0
   11.8847   10.1181    0.0000 C   0  0
   11.1493    9.6968    0.0000 C   0  0
   10.4138   10.1181    0.0000 C   0  0
    9.6783   10.1181    0.0000 C   0  0
    8.9429    9.6968    0.0000 C   0  0
    8.2074   10.1181    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012534

> <Synonyms>
LMGL03012534

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012534

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25213

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3200    7.4153    0.0000 C   0  0
   21.5900    6.9951    0.0000 C   0  0  1  0  0  0
   20.8604    7.4153    0.0000 C   0  0
   20.1305    6.9951    0.0000 O   0  0
   19.4008    7.4153    0.0000 C   0  0
   19.4008    8.2588    0.0000 O   0  0
   21.1683    6.2654    0.0000 O   0  0
   20.4385    5.8436    0.0000 C   0  0
   20.4385    5.0000    0.0000 O   0  0
   19.7089    6.2654    0.0000 C   0  0
   18.6711    6.9951    0.0000 C   0  0
   22.3200    8.2580    0.0000 O   0  0
   22.9158    8.8540    0.0000 C   0  0
   22.9158    9.6967    0.0000 C   0  0
   23.6456    8.4325    0.0000 O   0  0
   18.9735    5.8436    0.0000 C   0  0
   18.2381    6.2654    0.0000 C   0  0
   17.5026    5.8436    0.0000 C   0  0
   16.7672    6.2654    0.0000 C   0  0
   16.0317    5.8436    0.0000 C   0  0
   15.2963    5.8436    0.0000 C   0  0
   14.5609    6.2654    0.0000 C   0  0
   13.8254    5.8436    0.0000 C   0  0
   13.0899    5.8436    0.0000 C   0  0
   12.3545    6.2654    0.0000 C   0  0
   11.6191    5.8436    0.0000 C   0  0
   10.8836    5.8436    0.0000 C   0  0
   10.1481    6.2654    0.0000 C   0  0
    9.4127    5.8436    0.0000 C   0  0
    8.6772    5.8436    0.0000 C   0  0
    7.9418    6.2654    0.0000 C   0  0
    7.2063    5.8436    0.0000 C   0  0
    6.4709    6.2654    0.0000 C   0  0
    5.7355    5.8436    0.0000 C   0  0
    5.0000    6.2654    0.0000 C   0  0
   17.9357    7.4153    0.0000 C   0  0
   17.2003    6.9951    0.0000 C   0  0
   16.4648    7.4153    0.0000 C   0  0
   15.7294    7.4153    0.0000 C   0  0
   14.9939    6.9951    0.0000 C   0  0
   14.2585    7.4153    0.0000 C   0  0
   13.5230    7.4153    0.0000 C   0  0
   12.7876    6.9951    0.0000 C   0  0
   12.0521    7.4153    0.0000 C   0  0
   11.3167    7.4153    0.0000 C   0  0
   10.5812    6.9951    0.0000 C   0  0
    9.8458    7.4153    0.0000 C   0  0
    9.1103    7.4153    0.0000 C   0  0
    8.3749    6.9951    0.0000 C   0  0
    7.6394    7.4153    0.0000 C   0  0
    6.9040    7.4153    0.0000 C   0  0
    6.1685    6.9951    0.0000 C   0  0
    5.4331    7.4153    0.0000 C   0  0
   22.1809   10.1180    0.0000 C   0  0
   21.4455    9.6968    0.0000 C   0  0
   20.7100   10.1180    0.0000 C   0  0
   19.9746    9.6968    0.0000 C   0  0
   19.2391   10.1180    0.0000 C   0  0
   18.5037   10.1180    0.0000 C   0  0
   17.7682    9.6968    0.0000 C   0  0
   17.0328   10.1180    0.0000 C   0  0
   16.2973   10.1180    0.0000 C   0  0
   15.5619    9.6968    0.0000 C   0  0
   14.8264   10.1180    0.0000 C   0  0
   14.0910   10.1180    0.0000 C   0  0
   13.3555    9.6968    0.0000 C   0  0
   12.6201   10.1180    0.0000 C   0  0
   11.8846   10.1180    0.0000 C   0  0
   11.1492    9.6968    0.0000 C   0  0
   10.4137   10.1180    0.0000 C   0  0
    9.6783   10.1180    0.0000 C   0  0
    8.9428    9.6968    0.0000 C   0  0
    8.2074   10.1180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012535

> <Synonyms>
LMGL03012535

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012535

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25214

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.3930    7.3839    0.0000 C   0  0
   21.6726    6.9692    0.0000 C   0  0  1  0  0  0
   20.9525    7.3839    0.0000 C   0  0
   20.2320    6.9692    0.0000 O   0  0
   19.5119    7.3839    0.0000 C   0  0
   19.5119    8.2164    0.0000 O   0  0
   21.2563    6.2489    0.0000 O   0  0
   20.5361    5.8326    0.0000 C   0  0
   20.5361    5.0000    0.0000 O   0  0
   19.8160    6.2489    0.0000 C   0  0
   18.7917    6.9692    0.0000 C   0  0
   22.3930    8.2157    0.0000 O   0  0
   22.9811    8.8038    0.0000 C   0  0
   22.9811    9.6356    0.0000 C   0  0
   23.7014    8.3879    0.0000 O   0  0
   19.0902    5.8326    0.0000 C   0  0
   18.3643    6.2489    0.0000 C   0  0
   17.6384    5.8326    0.0000 C   0  0
   16.9125    6.2489    0.0000 C   0  0
   16.1867    5.8326    0.0000 C   0  0
   15.4608    6.2489    0.0000 C   0  0
   14.7349    5.8326    0.0000 C   0  0
   14.0090    6.2489    0.0000 C   0  0
   13.2831    5.8326    0.0000 C   0  0
   12.5572    6.2489    0.0000 C   0  0
   11.8314    5.8326    0.0000 C   0  0
   11.1055    5.8326    0.0000 C   0  0
   10.3796    6.2489    0.0000 C   0  0
    9.6537    5.8326    0.0000 C   0  0
    8.9278    5.8326    0.0000 C   0  0
    8.2019    6.2489    0.0000 C   0  0
    7.4761    5.8326    0.0000 C   0  0
    6.7502    6.2489    0.0000 C   0  0
    6.0243    5.8326    0.0000 C   0  0
    5.2984    6.2489    0.0000 C   0  0
   18.0659    7.3839    0.0000 C   0  0
   17.3400    6.9692    0.0000 C   0  0
   16.6141    7.3839    0.0000 C   0  0
   15.8882    6.9692    0.0000 C   0  0
   15.1624    7.3839    0.0000 C   0  0
   14.4365    6.9692    0.0000 C   0  0
   13.7106    7.3839    0.0000 C   0  0
   12.9847    6.9692    0.0000 C   0  0
   12.2588    7.3839    0.0000 C   0  0
   11.5329    6.9692    0.0000 C   0  0
   10.8071    7.3839    0.0000 C   0  0
   10.0812    6.9692    0.0000 C   0  0
    9.3553    7.3839    0.0000 C   0  0
    8.6294    6.9692    0.0000 C   0  0
    7.9035    7.3839    0.0000 C   0  0
    7.1776    6.9692    0.0000 C   0  0
    6.4518    7.3839    0.0000 C   0  0
    5.7259    6.9692    0.0000 C   0  0
    5.0000    7.3839    0.0000 C   0  0
   22.2558   10.0514    0.0000 C   0  0
   21.5299    9.6357    0.0000 C   0  0
   20.8041   10.0514    0.0000 C   0  0
   20.0782    9.6357    0.0000 C   0  0
   19.3523   10.0514    0.0000 C   0  0
   18.6264   10.0514    0.0000 C   0  0
   17.9005    9.6357    0.0000 C   0  0
   17.1747   10.0514    0.0000 C   0  0
   16.4488   10.0514    0.0000 C   0  0
   15.7229    9.6357    0.0000 C   0  0
   14.9970   10.0514    0.0000 C   0  0
   14.2711   10.0514    0.0000 C   0  0
   13.5452    9.6357    0.0000 C   0  0
   12.8194   10.0514    0.0000 C   0  0
   12.0935   10.0514    0.0000 C   0  0
   11.3676    9.6357    0.0000 C   0  0
   10.6417   10.0514    0.0000 C   0  0
    9.9158   10.0514    0.0000 C   0  0
    9.1900    9.6357    0.0000 C   0  0
    8.4641   10.0514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012536

> <Synonyms>
LMGL03012536

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012536

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25215

> <Molecular_Formula>
C68H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1482    7.3878    0.0000 C   0  0
   22.4266    6.9723    0.0000 C   0  0  1  0  0  0
   21.7053    7.3878    0.0000 C   0  0
   20.9837    6.9723    0.0000 O   0  0
   20.2624    7.3878    0.0000 C   0  0
   20.2624    8.2216    0.0000 O   0  0
   22.0097    6.2509    0.0000 O   0  0
   21.2883    5.8340    0.0000 C   0  0
   21.2883    5.0000    0.0000 O   0  0
   20.5670    6.2509    0.0000 C   0  0
   19.5410    6.9723    0.0000 C   0  0
   23.1482    8.2209    0.0000 O   0  0
   23.7372    8.8100    0.0000 C   0  0
   23.7372    9.6431    0.0000 C   0  0
   24.4587    8.3933    0.0000 O   0  0
   19.8400    5.8340    0.0000 C   0  0
   19.1130    6.2509    0.0000 C   0  0
   18.3859    5.8340    0.0000 C   0  0
   17.6588    6.2509    0.0000 C   0  0
   16.9318    5.8340    0.0000 C   0  0
   16.2047    6.2509    0.0000 C   0  0
   15.4777    5.8340    0.0000 C   0  0
   14.7506    6.2509    0.0000 C   0  0
   14.0236    6.2509    0.0000 C   0  0
   13.2965    5.8340    0.0000 C   0  0
   12.5695    6.2509    0.0000 C   0  0
   11.8424    6.2509    0.0000 C   0  0
   11.1153    5.8340    0.0000 C   0  0
   10.3883    6.2509    0.0000 C   0  0
    9.6612    6.2509    0.0000 C   0  0
    8.9342    5.8340    0.0000 C   0  0
    8.2071    6.2509    0.0000 C   0  0
    7.4801    5.8340    0.0000 C   0  0
    6.7530    6.2509    0.0000 C   0  0
    6.0260    5.8340    0.0000 C   0  0
   18.8141    7.3878    0.0000 C   0  0
   18.0870    6.9723    0.0000 C   0  0
   17.3599    7.3878    0.0000 C   0  0
   16.6329    6.9723    0.0000 C   0  0
   15.9058    7.3878    0.0000 C   0  0
   15.1788    6.9723    0.0000 C   0  0
   14.4517    7.3878    0.0000 C   0  0
   13.7247    6.9723    0.0000 C   0  0
   12.9976    7.3878    0.0000 C   0  0
   12.2706    6.9723    0.0000 C   0  0
   11.5435    7.3878    0.0000 C   0  0
   10.8164    6.9723    0.0000 C   0  0
   10.0894    7.3878    0.0000 C   0  0
    9.3623    6.9723    0.0000 C   0  0
    8.6353    7.3878    0.0000 C   0  0
    7.9082    6.9723    0.0000 C   0  0
    7.1812    7.3878    0.0000 C   0  0
    6.4541    6.9723    0.0000 C   0  0
    5.7271    7.3878    0.0000 C   0  0
    5.0000    6.9723    0.0000 C   0  0
   23.0108   10.0596    0.0000 C   0  0
   22.2837    9.6432    0.0000 C   0  0
   21.5567   10.0596    0.0000 C   0  0
   20.8296    9.6432    0.0000 C   0  0
   20.1026   10.0596    0.0000 C   0  0
   19.3755   10.0596    0.0000 C   0  0
   18.6484    9.6432    0.0000 C   0  0
   17.9214   10.0596    0.0000 C   0  0
   17.1943   10.0596    0.0000 C   0  0
   16.4673    9.6432    0.0000 C   0  0
   15.7402   10.0596    0.0000 C   0  0
   15.0132   10.0596    0.0000 C   0  0
   14.2861    9.6432    0.0000 C   0  0
   13.5591   10.0596    0.0000 C   0  0
   12.8320   10.0596    0.0000 C   0  0
   12.1049    9.6432    0.0000 C   0  0
   11.3779   10.0596    0.0000 C   0  0
   10.6508   10.0596    0.0000 C   0  0
    9.9238    9.6432    0.0000 C   0  0
    9.1967   10.0596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012537

> <Synonyms>
LMGL03012537

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012537

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25216

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1155    7.3835    0.0000 C   0  0
   22.3952    6.9688    0.0000 C   0  0  1  0  0  0
   21.6752    7.3835    0.0000 C   0  0
   20.9549    6.9688    0.0000 O   0  0
   20.2349    7.3835    0.0000 C   0  0
   20.2349    8.2158    0.0000 O   0  0
   21.9790    6.2487    0.0000 O   0  0
   21.2589    5.8325    0.0000 C   0  0
   21.2589    5.0000    0.0000 O   0  0
   20.5389    6.2487    0.0000 C   0  0
   19.5148    6.9688    0.0000 C   0  0
   23.1155    8.2150    0.0000 O   0  0
   23.7034    8.8031    0.0000 C   0  0
   23.7034    9.6347    0.0000 C   0  0
   24.4236    8.3872    0.0000 O   0  0
   19.8132    5.8325    0.0000 C   0  0
   19.0875    6.2487    0.0000 C   0  0
   18.3618    5.8325    0.0000 C   0  0
   17.6360    6.2487    0.0000 C   0  0
   16.9103    5.8325    0.0000 C   0  0
   16.1845    6.2487    0.0000 C   0  0
   15.4588    5.8325    0.0000 C   0  0
   14.7330    6.2487    0.0000 C   0  0
   14.0073    5.8325    0.0000 C   0  0
   13.2815    6.2487    0.0000 C   0  0
   12.5558    5.8325    0.0000 C   0  0
   11.8301    5.8325    0.0000 C   0  0
   11.1043    6.2487    0.0000 C   0  0
   10.3786    5.8325    0.0000 C   0  0
    9.6528    6.2487    0.0000 C   0  0
    8.9271    5.8325    0.0000 C   0  0
    8.2013    6.2487    0.0000 C   0  0
    7.4756    5.8325    0.0000 C   0  0
    6.7498    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   18.7891    7.3835    0.0000 C   0  0
   18.0634    6.9688    0.0000 C   0  0
   17.3376    7.3835    0.0000 C   0  0
   16.6119    6.9688    0.0000 C   0  0
   15.8862    7.3835    0.0000 C   0  0
   15.1604    6.9688    0.0000 C   0  0
   14.4347    7.3835    0.0000 C   0  0
   13.7089    6.9688    0.0000 C   0  0
   12.9832    7.3835    0.0000 C   0  0
   12.2574    6.9688    0.0000 C   0  0
   11.5317    7.3835    0.0000 C   0  0
   10.8060    7.3835    0.0000 C   0  0
   10.0802    6.9688    0.0000 C   0  0
    9.3545    7.3835    0.0000 C   0  0
    8.6287    6.9688    0.0000 C   0  0
    7.9030    7.3835    0.0000 C   0  0
    7.1772    6.9688    0.0000 C   0  0
    6.4515    7.3835    0.0000 C   0  0
    5.7257    6.9688    0.0000 C   0  0
    5.0000    7.3835    0.0000 C   0  0
   22.9783   10.0505    0.0000 C   0  0
   22.2525    9.6348    0.0000 C   0  0
   21.5268   10.0505    0.0000 C   0  0
   20.8011    9.6348    0.0000 C   0  0
   20.0753   10.0505    0.0000 C   0  0
   19.3496   10.0505    0.0000 C   0  0
   18.6238    9.6348    0.0000 C   0  0
   17.8981   10.0505    0.0000 C   0  0
   17.1723   10.0505    0.0000 C   0  0
   16.4466    9.6348    0.0000 C   0  0
   15.7209   10.0505    0.0000 C   0  0
   14.9951   10.0505    0.0000 C   0  0
   14.2694    9.6348    0.0000 C   0  0
   13.5436   10.0505    0.0000 C   0  0
   12.8179   10.0505    0.0000 C   0  0
   12.0921    9.6348    0.0000 C   0  0
   11.3664   10.0505    0.0000 C   0  0
   10.6406   10.0505    0.0000 C   0  0
    9.9149    9.6348    0.0000 C   0  0
    9.1892   10.0505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012538

> <Synonyms>
LMGL03012538

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012538

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25217

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3205    7.4154    0.0000 C   0  0
   21.5906    6.9952    0.0000 C   0  0  1  0  0  0
   20.8609    7.4154    0.0000 C   0  0
   20.1310    6.9952    0.0000 O   0  0
   19.4013    7.4154    0.0000 C   0  0
   19.4013    8.2589    0.0000 O   0  0
   21.1688    6.2654    0.0000 O   0  0
   20.4390    5.8437    0.0000 C   0  0
   20.4390    5.0000    0.0000 O   0  0
   19.7094    6.2654    0.0000 C   0  0
   18.6716    6.9952    0.0000 C   0  0
   22.3205    8.2582    0.0000 O   0  0
   22.9164    8.8541    0.0000 C   0  0
   22.9164    9.6968    0.0000 C   0  0
   23.6462    8.4326    0.0000 O   0  0
   18.9740    5.8437    0.0000 C   0  0
   18.2385    6.2654    0.0000 C   0  0
   17.5031    6.2654    0.0000 C   0  0
   16.7676    5.8437    0.0000 C   0  0
   16.0321    6.2654    0.0000 C   0  0
   15.2966    6.2654    0.0000 C   0  0
   14.5612    5.8437    0.0000 C   0  0
   13.8257    6.2654    0.0000 C   0  0
   13.0902    6.2654    0.0000 C   0  0
   12.3547    5.8437    0.0000 C   0  0
   11.6193    6.2654    0.0000 C   0  0
   10.8838    6.2654    0.0000 C   0  0
   10.1483    5.8437    0.0000 C   0  0
    9.4128    6.2654    0.0000 C   0  0
    8.6774    6.2654    0.0000 C   0  0
    7.9419    5.8437    0.0000 C   0  0
    7.2064    6.2654    0.0000 C   0  0
    6.4710    6.2654    0.0000 C   0  0
    5.7355    5.8437    0.0000 C   0  0
    5.0000    6.2654    0.0000 C   0  0
   17.9362    7.4154    0.0000 C   0  0
   17.2007    6.9952    0.0000 C   0  0
   16.4652    7.4154    0.0000 C   0  0
   15.7298    6.9952    0.0000 C   0  0
   14.9943    7.4154    0.0000 C   0  0
   14.2588    6.9952    0.0000 C   0  0
   13.5233    7.4154    0.0000 C   0  0
   12.7879    6.9952    0.0000 C   0  0
   12.0524    7.4154    0.0000 C   0  0
   11.3169    7.4154    0.0000 C   0  0
   10.5814    6.9952    0.0000 C   0  0
    9.8460    7.4154    0.0000 C   0  0
    9.1105    7.4154    0.0000 C   0  0
    8.3750    6.9952    0.0000 C   0  0
    7.6395    7.4154    0.0000 C   0  0
    6.9041    6.9952    0.0000 C   0  0
    6.1686    7.4154    0.0000 C   0  0
    5.4331    6.9952    0.0000 C   0  0
   22.1815   10.1182    0.0000 C   0  0
   21.4460    9.6969    0.0000 C   0  0
   20.7106    9.6969    0.0000 C   0  0
   19.9751   10.1182    0.0000 C   0  0
   19.2396    9.6969    0.0000 C   0  0
   18.5041    9.6969    0.0000 C   0  0
   17.7687   10.1182    0.0000 C   0  0
   17.0332    9.6969    0.0000 C   0  0
   16.2977    9.6969    0.0000 C   0  0
   15.5622   10.1182    0.0000 C   0  0
   14.8268    9.6969    0.0000 C   0  0
   14.0913    9.6969    0.0000 C   0  0
   13.3558   10.1182    0.0000 C   0  0
   12.6203    9.6969    0.0000 C   0  0
   11.8849    9.6969    0.0000 C   0  0
   11.1494   10.1182    0.0000 C   0  0
   10.4139    9.6969    0.0000 C   0  0
    9.6784    9.6969    0.0000 C   0  0
    8.9430   10.1182    0.0000 C   0  0
    8.2075    9.6969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012539

> <Synonyms>
LMGL03012539

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012539

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25218

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3203    7.4154    0.0000 C   0  0
   21.5904    6.9952    0.0000 C   0  0  1  0  0  0
   20.8607    7.4154    0.0000 C   0  0
   20.1308    6.9952    0.0000 O   0  0
   19.4011    7.4154    0.0000 C   0  0
   19.4011    8.2588    0.0000 O   0  0
   21.1686    6.2654    0.0000 O   0  0
   20.4389    5.8436    0.0000 C   0  0
   20.4389    5.0000    0.0000 O   0  0
   19.7092    6.2654    0.0000 C   0  0
   18.6714    6.9952    0.0000 C   0  0
   22.3203    8.2581    0.0000 O   0  0
   22.9161    8.8540    0.0000 C   0  0
   22.9161    9.6968    0.0000 C   0  0
   23.6460    8.4326    0.0000 O   0  0
   18.9738    5.8436    0.0000 C   0  0
   18.2384    6.2654    0.0000 C   0  0
   17.5029    5.8436    0.0000 C   0  0
   16.7674    6.2654    0.0000 C   0  0
   16.0320    5.8436    0.0000 C   0  0
   15.2965    5.8436    0.0000 C   0  0
   14.5611    6.2654    0.0000 C   0  0
   13.8256    5.8436    0.0000 C   0  0
   13.0901    5.8436    0.0000 C   0  0
   12.3547    6.2654    0.0000 C   0  0
   11.6192    5.8436    0.0000 C   0  0
   10.8837    5.8436    0.0000 C   0  0
   10.1483    6.2654    0.0000 C   0  0
    9.4128    5.8436    0.0000 C   0  0
    8.6773    5.8436    0.0000 C   0  0
    7.9419    6.2654    0.0000 C   0  0
    7.2064    5.8436    0.0000 C   0  0
    6.4709    5.8436    0.0000 C   0  0
    5.7355    6.2654    0.0000 C   0  0
    5.0000    5.8436    0.0000 C   0  0
   17.9360    7.4154    0.0000 C   0  0
   17.2006    6.9952    0.0000 C   0  0
   16.4651    7.4154    0.0000 C   0  0
   15.7296    6.9952    0.0000 C   0  0
   14.9942    7.4154    0.0000 C   0  0
   14.2587    6.9952    0.0000 C   0  0
   13.5232    6.9952    0.0000 C   0  0
   12.7878    7.4154    0.0000 C   0  0
   12.0523    6.9952    0.0000 C   0  0
   11.3168    6.9952    0.0000 C   0  0
   10.5814    7.4154    0.0000 C   0  0
    9.8459    6.9952    0.0000 C   0  0
    9.1104    6.9952    0.0000 C   0  0
    8.3750    7.4154    0.0000 C   0  0
    7.6395    6.9952    0.0000 C   0  0
    6.9040    7.4154    0.0000 C   0  0
    6.1686    6.9952    0.0000 C   0  0
    5.4331    7.4154    0.0000 C   0  0
   22.1813   10.1181    0.0000 C   0  0
   21.4458    9.6969    0.0000 C   0  0
   20.7104    9.6969    0.0000 C   0  0
   19.9749   10.1181    0.0000 C   0  0
   19.2394    9.6969    0.0000 C   0  0
   18.5040    9.6969    0.0000 C   0  0
   17.7685   10.1181    0.0000 C   0  0
   17.0330    9.6969    0.0000 C   0  0
   16.2976    9.6969    0.0000 C   0  0
   15.5621   10.1181    0.0000 C   0  0
   14.8266    9.6969    0.0000 C   0  0
   14.0912    9.6969    0.0000 C   0  0
   13.3557   10.1181    0.0000 C   0  0
   12.6202    9.6969    0.0000 C   0  0
   11.8848    9.6969    0.0000 C   0  0
   11.1493   10.1181    0.0000 C   0  0
   10.4138    9.6969    0.0000 C   0  0
    9.6784    9.6969    0.0000 C   0  0
    8.9429   10.1181    0.0000 C   0  0
    8.2074    9.6969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012540

> <Synonyms>
LMGL03012540

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012540

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25219

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3201    7.4154    0.0000 C   0  0
   21.5902    6.9951    0.0000 C   0  0  1  0  0  0
   20.8605    7.4154    0.0000 C   0  0
   20.1306    6.9951    0.0000 O   0  0
   19.4009    7.4154    0.0000 C   0  0
   19.4009    8.2588    0.0000 O   0  0
   21.1684    6.2654    0.0000 O   0  0
   20.4387    5.8436    0.0000 C   0  0
   20.4387    5.0000    0.0000 O   0  0
   19.7090    6.2654    0.0000 C   0  0
   18.6712    6.9951    0.0000 C   0  0
   22.3201    8.2581    0.0000 O   0  0
   22.9159    8.8540    0.0000 C   0  0
   22.9159    9.6967    0.0000 C   0  0
   23.6458    8.4325    0.0000 O   0  0
   18.9737    5.8436    0.0000 C   0  0
   18.2382    6.2654    0.0000 C   0  0
   17.5028    5.8436    0.0000 C   0  0
   16.7673    6.2654    0.0000 C   0  0
   16.0318    5.8436    0.0000 C   0  0
   15.2964    5.8436    0.0000 C   0  0
   14.5609    6.2654    0.0000 C   0  0
   13.8255    5.8436    0.0000 C   0  0
   13.0900    5.8436    0.0000 C   0  0
   12.3546    6.2654    0.0000 C   0  0
   11.6191    5.8436    0.0000 C   0  0
   10.8836    5.8436    0.0000 C   0  0
   10.1482    6.2654    0.0000 C   0  0
    9.4127    5.8436    0.0000 C   0  0
    8.6773    5.8436    0.0000 C   0  0
    7.9418    6.2654    0.0000 C   0  0
    7.2064    5.8436    0.0000 C   0  0
    6.4709    6.2654    0.0000 C   0  0
    5.7355    5.8436    0.0000 C   0  0
    5.0000    6.2654    0.0000 C   0  0
   17.9359    7.4154    0.0000 C   0  0
   17.2004    6.9951    0.0000 C   0  0
   16.4649    7.4154    0.0000 C   0  0
   15.7295    7.4154    0.0000 C   0  0
   14.9940    6.9951    0.0000 C   0  0
   14.2586    7.4154    0.0000 C   0  0
   13.5231    7.4154    0.0000 C   0  0
   12.7877    6.9951    0.0000 C   0  0
   12.0522    7.4154    0.0000 C   0  0
   11.3168    7.4154    0.0000 C   0  0
   10.5813    6.9951    0.0000 C   0  0
    9.8458    7.4154    0.0000 C   0  0
    9.1104    7.4154    0.0000 C   0  0
    8.3749    6.9951    0.0000 C   0  0
    7.6395    7.4154    0.0000 C   0  0
    6.9040    6.9951    0.0000 C   0  0
    6.1686    7.4154    0.0000 C   0  0
    5.4331    6.9951    0.0000 C   0  0
   22.1811   10.1181    0.0000 C   0  0
   21.4456    9.6968    0.0000 C   0  0
   20.7102    9.6968    0.0000 C   0  0
   19.9747   10.1181    0.0000 C   0  0
   19.2392    9.6968    0.0000 C   0  0
   18.5038    9.6968    0.0000 C   0  0
   17.7683   10.1181    0.0000 C   0  0
   17.0329    9.6968    0.0000 C   0  0
   16.2974    9.6968    0.0000 C   0  0
   15.5620   10.1181    0.0000 C   0  0
   14.8265    9.6968    0.0000 C   0  0
   14.0911    9.6968    0.0000 C   0  0
   13.3556   10.1181    0.0000 C   0  0
   12.6201    9.6968    0.0000 C   0  0
   11.8847    9.6968    0.0000 C   0  0
   11.1492   10.1181    0.0000 C   0  0
   10.4138    9.6968    0.0000 C   0  0
    9.6783    9.6968    0.0000 C   0  0
    8.9429   10.1181    0.0000 C   0  0
    8.2074    9.6968    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012541

> <Synonyms>
LMGL03012541

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012541

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25220

> <Molecular_Formula>
C67H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1002.76764

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.2876    7.4108    0.0000 C   0  0
   21.5591    6.9914    0.0000 C   0  0  1  0  0  0
   20.8308    7.4108    0.0000 C   0  0
   20.1022    6.9914    0.0000 O   0  0
   19.3739    7.4108    0.0000 C   0  0
   19.3739    8.2527    0.0000 O   0  0
   21.1381    6.2630    0.0000 O   0  0
   20.4097    5.8420    0.0000 C   0  0
   20.4097    5.0000    0.0000 O   0  0
   19.6814    6.2630    0.0000 C   0  0
   18.6456    6.9914    0.0000 C   0  0
   22.2876    8.2520    0.0000 O   0  0
   22.8823    8.8468    0.0000 C   0  0
   22.8823    9.6879    0.0000 C   0  0
   23.6108    8.4261    0.0000 O   0  0
   18.9475    5.8420    0.0000 C   0  0
   18.2134    6.2630    0.0000 C   0  0
   17.4793    5.8420    0.0000 C   0  0
   16.7452    6.2630    0.0000 C   0  0
   16.0112    5.8420    0.0000 C   0  0
   15.2771    6.2630    0.0000 C   0  0
   14.5430    5.8420    0.0000 C   0  0
   13.8089    6.2630    0.0000 C   0  0
   13.0749    5.8420    0.0000 C   0  0
   12.3408    6.2630    0.0000 C   0  0
   11.6067    5.8420    0.0000 C   0  0
   10.8726    5.8420    0.0000 C   0  0
   10.1385    6.2630    0.0000 C   0  0
    9.4045    5.8420    0.0000 C   0  0
    8.6704    5.8420    0.0000 C   0  0
    7.9363    6.2630    0.0000 C   0  0
    7.2022    5.8420    0.0000 C   0  0
    6.4682    6.2630    0.0000 C   0  0
    5.7341    5.8420    0.0000 C   0  0
    5.0000    6.2630    0.0000 C   0  0
   17.9116    7.4108    0.0000 C   0  0
   17.1775    6.9914    0.0000 C   0  0
   16.4435    7.4108    0.0000 C   0  0
   15.7094    7.4108    0.0000 C   0  0
   14.9753    6.9914    0.0000 C   0  0
   14.2412    7.4108    0.0000 C   0  0
   13.5071    7.4108    0.0000 C   0  0
   12.7731    6.9914    0.0000 C   0  0
   12.0390    7.4108    0.0000 C   0  0
   11.3049    7.4108    0.0000 C   0  0
   10.5708    6.9914    0.0000 C   0  0
    9.8368    7.4108    0.0000 C   0  0
    9.1027    7.4108    0.0000 C   0  0
    8.3686    6.9914    0.0000 C   0  0
    7.6345    7.4108    0.0000 C   0  0
    6.9004    7.4108    0.0000 C   0  0
    6.1664    6.9914    0.0000 C   0  0
    5.4323    7.4108    0.0000 C   0  0
   22.1489   10.1085    0.0000 C   0  0
   21.4148    9.6880    0.0000 C   0  0
   20.6807    9.6880    0.0000 C   0  0
   19.9466   10.1085    0.0000 C   0  0
   19.2126    9.6880    0.0000 C   0  0
   18.4785    9.6880    0.0000 C   0  0
   17.7444   10.1085    0.0000 C   0  0
   17.0103    9.6880    0.0000 C   0  0
   16.2762    9.6880    0.0000 C   0  0
   15.5422   10.1085    0.0000 C   0  0
   14.8081    9.6880    0.0000 C   0  0
   14.0740    9.6880    0.0000 C   0  0
   13.3399   10.1085    0.0000 C   0  0
   12.6059    9.6880    0.0000 C   0  0
   11.8718    9.6880    0.0000 C   0  0
   11.1377   10.1085    0.0000 C   0  0
   10.4036    9.6880    0.0000 C   0  0
    9.6695    9.6880    0.0000 C   0  0
    8.9355   10.1085    0.0000 C   0  0
    8.2014    9.6880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012542

> <Synonyms>
LMGL03012542

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012542

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25221

> <Molecular_Formula>
C67H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.78329

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4564    7.3926    0.0000 C   0  0
   21.7333    6.9763    0.0000 C   0  0  1  0  0  0
   21.0106    7.3926    0.0000 C   0  0
   20.2875    6.9763    0.0000 O   0  0
   19.5647    7.3926    0.0000 C   0  0
   19.5647    8.2281    0.0000 O   0  0
   21.3155    6.2535    0.0000 O   0  0
   20.5927    5.8357    0.0000 C   0  0
   20.5927    5.0000    0.0000 O   0  0
   19.8699    6.2535    0.0000 C   0  0
   18.8419    6.9763    0.0000 C   0  0
   22.4564    8.2274    0.0000 O   0  0
   23.0466    8.8177    0.0000 C   0  0
   23.0466    9.6524    0.0000 C   0  0
   23.7696    8.4002    0.0000 O   0  0
   19.1415    5.8357    0.0000 C   0  0
   18.4130    6.2535    0.0000 C   0  0
   17.6844    5.8357    0.0000 C   0  0
   16.9559    6.2535    0.0000 C   0  0
   16.2274    5.8357    0.0000 C   0  0
   15.4989    6.2535    0.0000 C   0  0
   14.7703    5.8357    0.0000 C   0  0
   14.0418    6.2535    0.0000 C   0  0
   13.3133    6.2535    0.0000 C   0  0
   12.5848    5.8357    0.0000 C   0  0
   11.8562    6.2535    0.0000 C   0  0
   11.1277    6.2535    0.0000 C   0  0
   10.3992    5.8357    0.0000 C   0  0
    9.6707    6.2535    0.0000 C   0  0
    8.9421    6.2535    0.0000 C   0  0
    8.2136    5.8357    0.0000 C   0  0
    7.4851    6.2535    0.0000 C   0  0
    6.7566    5.8357    0.0000 C   0  0
    6.0280    6.2535    0.0000 C   0  0
    5.2995    5.8357    0.0000 C   0  0
   18.1135    7.3926    0.0000 C   0  0
   17.3849    6.9763    0.0000 C   0  0
   16.6564    7.3926    0.0000 C   0  0
   15.9279    6.9763    0.0000 C   0  0
   15.1994    7.3926    0.0000 C   0  0
   14.4708    6.9763    0.0000 C   0  0
   13.7423    7.3926    0.0000 C   0  0
   13.0138    6.9763    0.0000 C   0  0
   12.2853    7.3926    0.0000 C   0  0
   11.5567    6.9763    0.0000 C   0  0
   10.8282    7.3926    0.0000 C   0  0
   10.0997    6.9763    0.0000 C   0  0
    9.3712    7.3926    0.0000 C   0  0
    8.6426    6.9763    0.0000 C   0  0
    7.9141    7.3926    0.0000 C   0  0
    7.1856    6.9763    0.0000 C   0  0
    6.4571    7.3926    0.0000 C   0  0
    5.7285    6.9763    0.0000 C   0  0
    5.0000    7.3926    0.0000 C   0  0
   22.3187   10.0698    0.0000 C   0  0
   21.5902    9.6525    0.0000 C   0  0
   20.8616    9.6525    0.0000 C   0  0
   20.1331   10.0698    0.0000 C   0  0
   19.4046    9.6525    0.0000 C   0  0
   18.6760    9.6525    0.0000 C   0  0
   17.9475   10.0698    0.0000 C   0  0
   17.2190    9.6525    0.0000 C   0  0
   16.4905    9.6525    0.0000 C   0  0
   15.7619   10.0698    0.0000 C   0  0
   15.0334    9.6525    0.0000 C   0  0
   14.3049    9.6525    0.0000 C   0  0
   13.5764   10.0698    0.0000 C   0  0
   12.8478    9.6525    0.0000 C   0  0
   12.1193    9.6525    0.0000 C   0  0
   11.3908   10.0698    0.0000 C   0  0
   10.6623    9.6525    0.0000 C   0  0
    9.9337    9.6525    0.0000 C   0  0
    9.2052   10.0698    0.0000 C   0  0
    8.4767    9.6525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012543

> <Synonyms>
LMGL03012543

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012543

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25222

> <Molecular_Formula>
C68H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1156    7.3835    0.0000 C   0  0
   22.3953    6.9688    0.0000 C   0  0  1  0  0  0
   21.6753    7.3835    0.0000 C   0  0
   20.9550    6.9688    0.0000 O   0  0
   20.2350    7.3835    0.0000 C   0  0
   20.2350    8.2158    0.0000 O   0  0
   21.9791    6.2487    0.0000 O   0  0
   21.2590    5.8325    0.0000 C   0  0
   21.2590    5.0000    0.0000 O   0  0
   20.5390    6.2487    0.0000 C   0  0
   19.5149    6.9688    0.0000 C   0  0
   23.1156    8.2151    0.0000 O   0  0
   23.7036    8.8031    0.0000 C   0  0
   23.7036    9.6347    0.0000 C   0  0
   24.4238    8.3872    0.0000 O   0  0
   19.8134    5.8325    0.0000 C   0  0
   19.0876    6.2487    0.0000 C   0  0
   18.3619    5.8325    0.0000 C   0  0
   17.6361    6.2487    0.0000 C   0  0
   16.9104    5.8325    0.0000 C   0  0
   16.1846    6.2487    0.0000 C   0  0
   15.4589    5.8325    0.0000 C   0  0
   14.7331    6.2487    0.0000 C   0  0
   14.0074    5.8325    0.0000 C   0  0
   13.2816    6.2487    0.0000 C   0  0
   12.5559    5.8325    0.0000 C   0  0
   11.8301    5.8325    0.0000 C   0  0
   11.1044    6.2487    0.0000 C   0  0
   10.3786    5.8325    0.0000 C   0  0
    9.6529    6.2487    0.0000 C   0  0
    8.9271    5.8325    0.0000 C   0  0
    8.2014    6.2487    0.0000 C   0  0
    7.4756    5.8325    0.0000 C   0  0
    6.7499    6.2487    0.0000 C   0  0
    6.0241    5.8325    0.0000 C   0  0
   18.7892    7.3835    0.0000 C   0  0
   18.0635    6.9688    0.0000 C   0  0
   17.3377    7.3835    0.0000 C   0  0
   16.6120    6.9688    0.0000 C   0  0
   15.8862    7.3835    0.0000 C   0  0
   15.1605    6.9688    0.0000 C   0  0
   14.4347    7.3835    0.0000 C   0  0
   13.7090    6.9688    0.0000 C   0  0
   12.9832    7.3835    0.0000 C   0  0
   12.2575    6.9688    0.0000 C   0  0
   11.5317    7.3835    0.0000 C   0  0
   10.8060    6.9688    0.0000 C   0  0
   10.0802    7.3835    0.0000 C   0  0
    9.3545    6.9688    0.0000 C   0  0
    8.6287    7.3835    0.0000 C   0  0
    7.9030    6.9688    0.0000 C   0  0
    7.1772    7.3835    0.0000 C   0  0
    6.4515    6.9688    0.0000 C   0  0
    5.7257    7.3835    0.0000 C   0  0
    5.0000    6.9688    0.0000 C   0  0
   22.9784   10.0505    0.0000 C   0  0
   22.2527    9.6348    0.0000 C   0  0
   21.5269    9.6348    0.0000 C   0  0
   20.8012   10.0505    0.0000 C   0  0
   20.0754    9.6348    0.0000 C   0  0
   19.3497    9.6348    0.0000 C   0  0
   18.6239   10.0505    0.0000 C   0  0
   17.8982    9.6348    0.0000 C   0  0
   17.1724    9.6348    0.0000 C   0  0
   16.4467   10.0505    0.0000 C   0  0
   15.7209    9.6348    0.0000 C   0  0
   14.9952    9.6348    0.0000 C   0  0
   14.2694   10.0505    0.0000 C   0  0
   13.5437    9.6348    0.0000 C   0  0
   12.8179    9.6348    0.0000 C   0  0
   12.0922   10.0505    0.0000 C   0  0
   11.3664    9.6348    0.0000 C   0  0
   10.6407    9.6348    0.0000 C   0  0
    9.9149   10.0505    0.0000 C   0  0
    9.1892    9.6348    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012544

> <Synonyms>
LMGL03012544

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012544

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25223

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1153    7.3834    0.0000 C   0  0
   22.3950    6.9688    0.0000 C   0  0  1  0  0  0
   21.6750    7.3834    0.0000 C   0  0
   20.9547    6.9688    0.0000 O   0  0
   20.2347    7.3834    0.0000 C   0  0
   20.2347    8.2157    0.0000 O   0  0
   21.9788    6.2487    0.0000 O   0  0
   21.2587    5.8325    0.0000 C   0  0
   21.2587    5.0000    0.0000 O   0  0
   20.5387    6.2487    0.0000 C   0  0
   19.5146    6.9688    0.0000 C   0  0
   23.1153    8.2150    0.0000 O   0  0
   23.7032    8.8031    0.0000 C   0  0
   23.7032    9.6346    0.0000 C   0  0
   24.4234    8.3872    0.0000 O   0  0
   19.8131    5.8325    0.0000 C   0  0
   19.0873    6.2487    0.0000 C   0  0
   18.3616    5.8325    0.0000 C   0  0
   17.6359    6.2487    0.0000 C   0  0
   16.9101    5.8325    0.0000 C   0  0
   16.1844    6.2487    0.0000 C   0  0
   15.4587    5.8325    0.0000 C   0  0
   14.7329    6.2487    0.0000 C   0  0
   14.0072    5.8325    0.0000 C   0  0
   13.2814    6.2487    0.0000 C   0  0
   12.5557    5.8325    0.0000 C   0  0
   11.8300    5.8325    0.0000 C   0  0
   11.1042    6.2487    0.0000 C   0  0
   10.3785    5.8325    0.0000 C   0  0
    9.6528    5.8325    0.0000 C   0  0
    8.9270    6.2487    0.0000 C   0  0
    8.2013    5.8325    0.0000 C   0  0
    7.4756    6.2487    0.0000 C   0  0
    6.7498    5.8325    0.0000 C   0  0
    6.0241    6.2487    0.0000 C   0  0
   18.7890    7.3834    0.0000 C   0  0
   18.0632    6.9688    0.0000 C   0  0
   17.3375    7.3834    0.0000 C   0  0
   16.6118    6.9688    0.0000 C   0  0
   15.8860    7.3834    0.0000 C   0  0
   15.1603    6.9688    0.0000 C   0  0
   14.4346    7.3834    0.0000 C   0  0
   13.7088    6.9688    0.0000 C   0  0
   12.9831    6.9688    0.0000 C   0  0
   12.2574    7.3834    0.0000 C   0  0
   11.5316    6.9688    0.0000 C   0  0
   10.8059    6.9688    0.0000 C   0  0
   10.0801    7.3834    0.0000 C   0  0
    9.3544    6.9688    0.0000 C   0  0
    8.6287    6.9688    0.0000 C   0  0
    7.9029    7.3834    0.0000 C   0  0
    7.1772    6.9688    0.0000 C   0  0
    6.4515    7.3834    0.0000 C   0  0
    5.7257    6.9688    0.0000 C   0  0
    5.0000    7.3834    0.0000 C   0  0
   22.9781   10.0504    0.0000 C   0  0
   22.2523    9.6347    0.0000 C   0  0
   21.5266   10.0504    0.0000 C   0  0
   20.8009    9.6347    0.0000 C   0  0
   20.0751   10.0504    0.0000 C   0  0
   19.3494    9.6347    0.0000 C   0  0
   18.6237   10.0504    0.0000 C   0  0
   17.8979    9.6347    0.0000 C   0  0
   17.1722   10.0504    0.0000 C   0  0
   16.4465    9.6347    0.0000 C   0  0
   15.7207   10.0504    0.0000 C   0  0
   14.9950   10.0504    0.0000 C   0  0
   14.2693    9.6347    0.0000 C   0  0
   13.5435   10.0504    0.0000 C   0  0
   12.8178   10.0504    0.0000 C   0  0
   12.0920    9.6347    0.0000 C   0  0
   11.3663   10.0504    0.0000 C   0  0
   10.6406    9.6347    0.0000 C   0  0
    9.9148   10.0504    0.0000 C   0  0
    9.1891    9.6347    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012545

> <Synonyms>
LMGL03012545

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012545

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25224

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1483    7.3878    0.0000 C   0  0
   22.4267    6.9723    0.0000 C   0  0  1  0  0  0
   21.7054    7.3878    0.0000 C   0  0
   20.9838    6.9723    0.0000 O   0  0
   20.2625    7.3878    0.0000 C   0  0
   20.2625    8.2216    0.0000 O   0  0
   22.0097    6.2509    0.0000 O   0  0
   21.2883    5.8340    0.0000 C   0  0
   21.2883    5.0000    0.0000 O   0  0
   20.5670    6.2509    0.0000 C   0  0
   19.5411    6.9723    0.0000 C   0  0
   23.1483    8.2209    0.0000 O   0  0
   23.7373    8.8100    0.0000 C   0  0
   23.7373    9.6431    0.0000 C   0  0
   24.4588    8.3933    0.0000 O   0  0
   19.8401    5.8340    0.0000 C   0  0
   19.1130    6.2509    0.0000 C   0  0
   18.3860    5.8340    0.0000 C   0  0
   17.6589    6.2509    0.0000 C   0  0
   16.9318    5.8340    0.0000 C   0  0
   16.2048    5.8340    0.0000 C   0  0
   15.4777    6.2509    0.0000 C   0  0
   14.7507    5.8340    0.0000 C   0  0
   14.0236    5.8340    0.0000 C   0  0
   13.2965    6.2509    0.0000 C   0  0
   12.5695    5.8340    0.0000 C   0  0
   11.8424    5.8340    0.0000 C   0  0
   11.1154    6.2509    0.0000 C   0  0
   10.3883    5.8340    0.0000 C   0  0
    9.6613    5.8340    0.0000 C   0  0
    8.9342    6.2509    0.0000 C   0  0
    8.2071    5.8340    0.0000 C   0  0
    7.4801    6.2509    0.0000 C   0  0
    6.7530    5.8340    0.0000 C   0  0
    6.0260    6.2509    0.0000 C   0  0
   18.8141    7.3878    0.0000 C   0  0
   18.0871    6.9723    0.0000 C   0  0
   17.3600    7.3878    0.0000 C   0  0
   16.6329    6.9723    0.0000 C   0  0
   15.9059    7.3878    0.0000 C   0  0
   15.1788    6.9723    0.0000 C   0  0
   14.4518    7.3878    0.0000 C   0  0
   13.7247    6.9723    0.0000 C   0  0
   12.9976    7.3878    0.0000 C   0  0
   12.2706    6.9723    0.0000 C   0  0
   11.5435    7.3878    0.0000 C   0  0
   10.8165    6.9723    0.0000 C   0  0
   10.0894    7.3878    0.0000 C   0  0
    9.3624    6.9723    0.0000 C   0  0
    8.6353    7.3878    0.0000 C   0  0
    7.9082    6.9723    0.0000 C   0  0
    7.1812    7.3878    0.0000 C   0  0
    6.4541    6.9723    0.0000 C   0  0
    5.7271    7.3878    0.0000 C   0  0
    5.0000    6.9723    0.0000 C   0  0
   23.0109   10.0596    0.0000 C   0  0
   22.2838    9.6432    0.0000 C   0  0
   21.5567   10.0596    0.0000 C   0  0
   20.8297    9.6432    0.0000 C   0  0
   20.1026   10.0596    0.0000 C   0  0
   19.3756   10.0596    0.0000 C   0  0
   18.6485    9.6432    0.0000 C   0  0
   17.9214   10.0596    0.0000 C   0  0
   17.1944   10.0596    0.0000 C   0  0
   16.4673    9.6432    0.0000 C   0  0
   15.7403   10.0596    0.0000 C   0  0
   15.0132   10.0596    0.0000 C   0  0
   14.2862    9.6432    0.0000 C   0  0
   13.5591   10.0596    0.0000 C   0  0
   12.8320   10.0596    0.0000 C   0  0
   12.1050    9.6432    0.0000 C   0  0
   11.3779   10.0596    0.0000 C   0  0
   10.6509    9.6432    0.0000 C   0  0
    9.9238   10.0596    0.0000 C   0  0
    9.1967    9.6432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012546

> <Synonyms>
LMGL03012546

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012546

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25225

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1156    7.3835    0.0000 C   0  0
   22.3952    6.9688    0.0000 C   0  0  1  0  0  0
   21.6752    7.3835    0.0000 C   0  0
   20.9549    6.9688    0.0000 O   0  0
   20.2349    7.3835    0.0000 C   0  0
   20.2349    8.2158    0.0000 O   0  0
   21.9791    6.2487    0.0000 O   0  0
   21.2589    5.8325    0.0000 C   0  0
   21.2589    5.0000    0.0000 O   0  0
   20.5389    6.2487    0.0000 C   0  0
   19.5148    6.9688    0.0000 C   0  0
   23.1156    8.2151    0.0000 O   0  0
   23.7035    8.8031    0.0000 C   0  0
   23.7035    9.6347    0.0000 C   0  0
   24.4237    8.3872    0.0000 O   0  0
   19.8133    5.8325    0.0000 C   0  0
   19.0876    6.2487    0.0000 C   0  0
   18.3618    5.8325    0.0000 C   0  0
   17.6361    6.2487    0.0000 C   0  0
   16.9103    5.8325    0.0000 C   0  0
   16.1846    6.2487    0.0000 C   0  0
   15.4588    5.8325    0.0000 C   0  0
   14.7331    6.2487    0.0000 C   0  0
   14.0073    5.8325    0.0000 C   0  0
   13.2816    6.2487    0.0000 C   0  0
   12.5558    5.8325    0.0000 C   0  0
   11.8301    5.8325    0.0000 C   0  0
   11.1043    6.2487    0.0000 C   0  0
   10.3786    5.8325    0.0000 C   0  0
    9.6528    5.8325    0.0000 C   0  0
    8.9271    6.2487    0.0000 C   0  0
    8.2014    5.8325    0.0000 C   0  0
    7.4756    6.2487    0.0000 C   0  0
    6.7499    5.8325    0.0000 C   0  0
    6.0241    6.2487    0.0000 C   0  0
   18.7892    7.3835    0.0000 C   0  0
   18.0634    6.9688    0.0000 C   0  0
   17.3377    7.3835    0.0000 C   0  0
   16.6120    6.9688    0.0000 C   0  0
   15.8862    7.3835    0.0000 C   0  0
   15.1605    6.9688    0.0000 C   0  0
   14.4347    7.3835    0.0000 C   0  0
   13.7090    6.9688    0.0000 C   0  0
   12.9832    7.3835    0.0000 C   0  0
   12.2575    6.9688    0.0000 C   0  0
   11.5317    7.3835    0.0000 C   0  0
   10.8060    7.3835    0.0000 C   0  0
   10.0802    6.9688    0.0000 C   0  0
    9.3545    7.3835    0.0000 C   0  0
    8.6287    6.9688    0.0000 C   0  0
    7.9030    7.3835    0.0000 C   0  0
    7.1772    6.9688    0.0000 C   0  0
    6.4515    7.3835    0.0000 C   0  0
    5.7257    6.9688    0.0000 C   0  0
    5.0000    7.3835    0.0000 C   0  0
   22.9784   10.0505    0.0000 C   0  0
   22.2526    9.6348    0.0000 C   0  0
   21.5269   10.0505    0.0000 C   0  0
   20.8011    9.6348    0.0000 C   0  0
   20.0754   10.0505    0.0000 C   0  0
   19.3496   10.0505    0.0000 C   0  0
   18.6239    9.6348    0.0000 C   0  0
   17.8981   10.0505    0.0000 C   0  0
   17.1724   10.0505    0.0000 C   0  0
   16.4466    9.6348    0.0000 C   0  0
   15.7209   10.0505    0.0000 C   0  0
   14.9951   10.0505    0.0000 C   0  0
   14.2694    9.6348    0.0000 C   0  0
   13.5437   10.0505    0.0000 C   0  0
   12.8179   10.0505    0.0000 C   0  0
   12.0922    9.6348    0.0000 C   0  0
   11.3664   10.0505    0.0000 C   0  0
   10.6407    9.6348    0.0000 C   0  0
    9.9149   10.0505    0.0000 C   0  0
    9.1892    9.6348    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012547

> <Synonyms>
LMGL03012547

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012547

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25226

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2130    7.3963    0.0000 C   0  0
   22.4888    6.9794    0.0000 C   0  0  1  0  0  0
   21.7650    7.3963    0.0000 C   0  0
   21.0408    6.9794    0.0000 O   0  0
   20.3169    7.3963    0.0000 C   0  0
   20.3169    8.2331    0.0000 O   0  0
   22.0704    6.2554    0.0000 O   0  0
   21.3464    5.8370    0.0000 C   0  0
   21.3464    5.0000    0.0000 O   0  0
   20.6225    6.2554    0.0000 C   0  0
   19.5929    6.9794    0.0000 C   0  0
   23.2130    8.2324    0.0000 O   0  0
   23.8041    8.8236    0.0000 C   0  0
   23.8041    9.6596    0.0000 C   0  0
   24.5282    8.4054    0.0000 O   0  0
   19.8930    5.8370    0.0000 C   0  0
   19.1633    6.2554    0.0000 C   0  0
   18.4337    5.8370    0.0000 C   0  0
   17.7040    6.2554    0.0000 C   0  0
   16.9744    5.8370    0.0000 C   0  0
   16.2447    6.2554    0.0000 C   0  0
   15.5151    5.8370    0.0000 C   0  0
   14.7854    6.2554    0.0000 C   0  0
   14.0558    6.2554    0.0000 C   0  0
   13.3261    5.8370    0.0000 C   0  0
   12.5965    6.2554    0.0000 C   0  0
   11.8668    6.2554    0.0000 C   0  0
   11.1372    5.8370    0.0000 C   0  0
   10.4075    6.2554    0.0000 C   0  0
    9.6779    6.2554    0.0000 C   0  0
    8.9482    5.8370    0.0000 C   0  0
    8.2186    6.2554    0.0000 C   0  0
    7.4889    5.8370    0.0000 C   0  0
    6.7593    6.2554    0.0000 C   0  0
    6.0296    5.8370    0.0000 C   0  0
   18.8634    7.3963    0.0000 C   0  0
   18.1337    6.9794    0.0000 C   0  0
   17.4041    7.3963    0.0000 C   0  0
   16.6744    6.9794    0.0000 C   0  0
   15.9448    7.3963    0.0000 C   0  0
   15.2151    6.9794    0.0000 C   0  0
   14.4855    7.3963    0.0000 C   0  0
   13.7558    6.9794    0.0000 C   0  0
   13.0262    6.9794    0.0000 C   0  0
   12.2965    7.3963    0.0000 C   0  0
   11.5669    6.9794    0.0000 C   0  0
   10.8372    6.9794    0.0000 C   0  0
   10.1076    7.3963    0.0000 C   0  0
    9.3779    6.9794    0.0000 C   0  0
    8.6483    6.9794    0.0000 C   0  0
    7.9186    7.3963    0.0000 C   0  0
    7.1890    6.9794    0.0000 C   0  0
    6.4593    7.3963    0.0000 C   0  0
    5.7297    6.9794    0.0000 C   0  0
    5.0000    7.3963    0.0000 C   0  0
   23.0751   10.0777    0.0000 C   0  0
   22.3454    9.6597    0.0000 C   0  0
   21.6158   10.0777    0.0000 C   0  0
   20.8861    9.6597    0.0000 C   0  0
   20.1565   10.0777    0.0000 C   0  0
   19.4268   10.0777    0.0000 C   0  0
   18.6972    9.6597    0.0000 C   0  0
   17.9675   10.0777    0.0000 C   0  0
   17.2379   10.0777    0.0000 C   0  0
   16.5082    9.6597    0.0000 C   0  0
   15.7786   10.0777    0.0000 C   0  0
   15.0489   10.0777    0.0000 C   0  0
   14.3193    9.6597    0.0000 C   0  0
   13.5896   10.0777    0.0000 C   0  0
   12.8600   10.0777    0.0000 C   0  0
   12.1303    9.6597    0.0000 C   0  0
   11.4007   10.0777    0.0000 C   0  0
   10.6710    9.6597    0.0000 C   0  0
    9.9414   10.0777    0.0000 C   0  0
    9.2117    9.6597    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012548

> <Synonyms>
LMGL03012548

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012548

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25227

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3523    7.4199    0.0000 C   0  0
   21.6210    6.9988    0.0000 C   0  0  1  0  0  0
   20.8900    7.4199    0.0000 C   0  0
   20.1587    6.9988    0.0000 O   0  0
   19.4277    7.4199    0.0000 C   0  0
   19.4277    8.2648    0.0000 O   0  0
   21.1985    6.2677    0.0000 O   0  0
   20.4674    5.8452    0.0000 C   0  0
   20.4674    5.0000    0.0000 O   0  0
   19.7364    6.2677    0.0000 C   0  0
   18.6966    6.9988    0.0000 C   0  0
   22.3523    8.2641    0.0000 O   0  0
   22.9493    8.8612    0.0000 C   0  0
   22.9493    9.7054    0.0000 C   0  0
   23.6804    8.4389    0.0000 O   0  0
   18.9997    5.8452    0.0000 C   0  0
   18.2628    6.2677    0.0000 C   0  0
   17.5260    5.8452    0.0000 C   0  0
   16.7892    6.2677    0.0000 C   0  0
   16.0524    5.8452    0.0000 C   0  0
   15.3155    5.8452    0.0000 C   0  0
   14.5787    6.2677    0.0000 C   0  0
   13.8419    5.8452    0.0000 C   0  0
   13.1051    5.8452    0.0000 C   0  0
   12.3682    6.2677    0.0000 C   0  0
   11.6314    5.8452    0.0000 C   0  0
   10.8946    5.8452    0.0000 C   0  0
   10.1578    6.2677    0.0000 C   0  0
    9.4209    5.8452    0.0000 C   0  0
    8.6841    5.8452    0.0000 C   0  0
    7.9473    6.2677    0.0000 C   0  0
    7.2105    5.8452    0.0000 C   0  0
    6.4736    5.8452    0.0000 C   0  0
    5.7368    6.2677    0.0000 C   0  0
    5.0000    5.8452    0.0000 C   0  0
   17.9599    7.4199    0.0000 C   0  0
   17.2231    6.9988    0.0000 C   0  0
   16.4863    7.4199    0.0000 C   0  0
   15.7495    7.4199    0.0000 C   0  0
   15.0126    6.9988    0.0000 C   0  0
   14.2758    7.4199    0.0000 C   0  0
   13.5390    7.4199    0.0000 C   0  0
   12.8022    6.9988    0.0000 C   0  0
   12.0653    7.4199    0.0000 C   0  0
   11.3285    7.4199    0.0000 C   0  0
   10.5917    6.9988    0.0000 C   0  0
    9.8549    7.4199    0.0000 C   0  0
    9.1180    7.4199    0.0000 C   0  0
    8.3812    6.9988    0.0000 C   0  0
    7.6444    7.4199    0.0000 C   0  0
    6.9076    7.4199    0.0000 C   0  0
    6.1707    6.9988    0.0000 C   0  0
    5.4339    7.4199    0.0000 C   0  0
   22.2130   10.1276    0.0000 C   0  0
   21.4762    9.7055    0.0000 C   0  0
   20.7394   10.1276    0.0000 C   0  0
   20.0026    9.7055    0.0000 C   0  0
   19.2657   10.1276    0.0000 C   0  0
   18.5289   10.1276    0.0000 C   0  0
   17.7921    9.7055    0.0000 C   0  0
   17.0553   10.1276    0.0000 C   0  0
   16.3184   10.1276    0.0000 C   0  0
   15.5816    9.7055    0.0000 C   0  0
   14.8448   10.1276    0.0000 C   0  0
   14.1080   10.1276    0.0000 C   0  0
   13.3711    9.7055    0.0000 C   0  0
   12.6343   10.1276    0.0000 C   0  0
   11.8975   10.1276    0.0000 C   0  0
   11.1607    9.7055    0.0000 C   0  0
   10.4238   10.1276    0.0000 C   0  0
    9.6870   10.1276    0.0000 C   0  0
    8.9502    9.7055    0.0000 C   0  0
    8.2134   10.1276    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012549

> <Synonyms>
LMGL03012549

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012549

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25228

> <Molecular_Formula>
C67H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.75199

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4565    7.3926    0.0000 C   0  0
   21.7334    6.9763    0.0000 C   0  0  1  0  0  0
   21.0106    7.3926    0.0000 C   0  0
   20.2876    6.9763    0.0000 O   0  0
   19.5648    7.3926    0.0000 C   0  0
   19.5648    8.2281    0.0000 O   0  0
   21.3156    6.2535    0.0000 O   0  0
   20.5927    5.8357    0.0000 C   0  0
   20.5927    5.0000    0.0000 O   0  0
   19.8700    6.2535    0.0000 C   0  0
   18.8419    6.9763    0.0000 C   0  0
   22.4565    8.2274    0.0000 O   0  0
   23.0467    8.8177    0.0000 C   0  0
   23.0467    9.6525    0.0000 C   0  0
   23.7696    8.4002    0.0000 O   0  0
   19.1416    5.8357    0.0000 C   0  0
   18.4130    6.2535    0.0000 C   0  0
   17.6845    5.8357    0.0000 C   0  0
   16.9560    6.2535    0.0000 C   0  0
   16.2274    5.8357    0.0000 C   0  0
   15.4989    5.8357    0.0000 C   0  0
   14.7704    6.2535    0.0000 C   0  0
   14.0419    5.8357    0.0000 C   0  0
   13.3133    5.8357    0.0000 C   0  0
   12.5848    6.2535    0.0000 C   0  0
   11.8563    5.8357    0.0000 C   0  0
   11.1277    5.8357    0.0000 C   0  0
   10.3992    6.2535    0.0000 C   0  0
    9.6707    5.8357    0.0000 C   0  0
    8.9422    5.8357    0.0000 C   0  0
    8.2136    6.2535    0.0000 C   0  0
    7.4851    5.8357    0.0000 C   0  0
    6.7566    6.2535    0.0000 C   0  0
    6.0280    5.8357    0.0000 C   0  0
    5.2995    6.2535    0.0000 C   0  0
   18.1135    7.3926    0.0000 C   0  0
   17.3850    6.9763    0.0000 C   0  0
   16.6565    7.3926    0.0000 C   0  0
   15.9279    6.9763    0.0000 C   0  0
   15.1994    7.3926    0.0000 C   0  0
   14.4709    6.9763    0.0000 C   0  0
   13.7423    7.3926    0.0000 C   0  0
   13.0138    6.9763    0.0000 C   0  0
   12.2853    7.3926    0.0000 C   0  0
   11.5568    6.9763    0.0000 C   0  0
   10.8282    7.3926    0.0000 C   0  0
   10.0997    6.9763    0.0000 C   0  0
    9.3712    7.3926    0.0000 C   0  0
    8.6426    6.9763    0.0000 C   0  0
    7.9141    7.3926    0.0000 C   0  0
    7.1856    6.9763    0.0000 C   0  0
    6.4571    7.3926    0.0000 C   0  0
    5.7285    6.9763    0.0000 C   0  0
    5.0000    7.3926    0.0000 C   0  0
   22.3187   10.0699    0.0000 C   0  0
   21.5902    9.6526    0.0000 C   0  0
   20.8617   10.0699    0.0000 C   0  0
   20.1332    9.6526    0.0000 C   0  0
   19.4046   10.0699    0.0000 C   0  0
   18.6761   10.0699    0.0000 C   0  0
   17.9476    9.6526    0.0000 C   0  0
   17.2190   10.0699    0.0000 C   0  0
   16.4905   10.0699    0.0000 C   0  0
   15.7620    9.6526    0.0000 C   0  0
   15.0335   10.0699    0.0000 C   0  0
   14.3049   10.0699    0.0000 C   0  0
   13.5764    9.6526    0.0000 C   0  0
   12.8479   10.0699    0.0000 C   0  0
   12.1193   10.0699    0.0000 C   0  0
   11.3908    9.6526    0.0000 C   0  0
   10.6623   10.0699    0.0000 C   0  0
    9.9338   10.0699    0.0000 C   0  0
    9.2052    9.6526    0.0000 C   0  0
    8.4767   10.0699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012550

> <Synonyms>
LMGL03012550

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012550

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25229

> <Molecular_Formula>
C68H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1157    7.3835    0.0000 C   0  0
   22.3954    6.9688    0.0000 C   0  0  1  0  0  0
   21.6754    7.3835    0.0000 C   0  0
   20.9551    6.9688    0.0000 O   0  0
   20.2351    7.3835    0.0000 C   0  0
   20.2351    8.2158    0.0000 O   0  0
   21.9792    6.2487    0.0000 O   0  0
   21.2591    5.8325    0.0000 C   0  0
   21.2591    5.0000    0.0000 O   0  0
   20.5391    6.2487    0.0000 C   0  0
   19.5150    6.9688    0.0000 C   0  0
   23.1157    8.2151    0.0000 O   0  0
   23.7037    8.8031    0.0000 C   0  0
   23.7037    9.6347    0.0000 C   0  0
   24.4239    8.3872    0.0000 O   0  0
   19.8134    5.8325    0.0000 C   0  0
   19.0877    6.2487    0.0000 C   0  0
   18.3619    5.8325    0.0000 C   0  0
   17.6362    6.2487    0.0000 C   0  0
   16.9104    5.8325    0.0000 C   0  0
   16.1847    6.2487    0.0000 C   0  0
   15.4589    5.8325    0.0000 C   0  0
   14.7332    6.2487    0.0000 C   0  0
   14.0074    5.8325    0.0000 C   0  0
   13.2816    6.2487    0.0000 C   0  0
   12.5559    5.8325    0.0000 C   0  0
   11.8301    5.8325    0.0000 C   0  0
   11.1044    6.2487    0.0000 C   0  0
   10.3786    5.8325    0.0000 C   0  0
    9.6529    5.8325    0.0000 C   0  0
    8.9271    6.2487    0.0000 C   0  0
    8.2014    5.8325    0.0000 C   0  0
    7.4756    6.2487    0.0000 C   0  0
    6.7499    5.8325    0.0000 C   0  0
    6.0241    6.2487    0.0000 C   0  0
   18.7893    7.3835    0.0000 C   0  0
   18.0636    6.9688    0.0000 C   0  0
   17.3378    7.3835    0.0000 C   0  0
   16.6120    6.9688    0.0000 C   0  0
   15.8863    7.3835    0.0000 C   0  0
   15.1605    6.9688    0.0000 C   0  0
   14.4348    7.3835    0.0000 C   0  0
   13.7090    6.9688    0.0000 C   0  0
   12.9833    7.3835    0.0000 C   0  0
   12.2575    6.9688    0.0000 C   0  0
   11.5318    7.3835    0.0000 C   0  0
   10.8060    6.9688    0.0000 C   0  0
   10.0803    7.3835    0.0000 C   0  0
    9.3545    6.9688    0.0000 C   0  0
    8.6288    7.3835    0.0000 C   0  0
    7.9030    6.9688    0.0000 C   0  0
    7.1773    7.3835    0.0000 C   0  0
    6.4515    6.9688    0.0000 C   0  0
    5.7258    7.3835    0.0000 C   0  0
    5.0000    6.9688    0.0000 C   0  0
   22.9785   10.0505    0.0000 C   0  0
   22.2528    9.6348    0.0000 C   0  0
   21.5270   10.0505    0.0000 C   0  0
   20.8013    9.6348    0.0000 C   0  0
   20.0755   10.0505    0.0000 C   0  0
   19.3497   10.0505    0.0000 C   0  0
   18.6240    9.6348    0.0000 C   0  0
   17.8982   10.0505    0.0000 C   0  0
   17.1725   10.0505    0.0000 C   0  0
   16.4467    9.6348    0.0000 C   0  0
   15.7210   10.0505    0.0000 C   0  0
   14.9952   10.0505    0.0000 C   0  0
   14.2695    9.6348    0.0000 C   0  0
   13.5437   10.0505    0.0000 C   0  0
   12.8180   10.0505    0.0000 C   0  0
   12.0922    9.6348    0.0000 C   0  0
   11.3665   10.0505    0.0000 C   0  0
   10.6407   10.0505    0.0000 C   0  0
    9.9150    9.6348    0.0000 C   0  0
    9.1892   10.0505    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012551

> <Synonyms>
LMGL03012551

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012551

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25230

> <Molecular_Formula>
C69H120O6

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.90849

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1806    7.3920    0.0000 C   0  0
   22.4577    6.9759    0.0000 C   0  0  1  0  0  0
   21.7352    7.3920    0.0000 C   0  0
   21.0123    6.9759    0.0000 O   0  0
   20.2897    7.3920    0.0000 C   0  0
   20.2897    8.2273    0.0000 O   0  0
   22.0400    6.2532    0.0000 O   0  0
   21.3174    5.8355    0.0000 C   0  0
   21.3174    5.0000    0.0000 O   0  0
   20.5948    6.2532    0.0000 C   0  0
   19.5670    6.9759    0.0000 C   0  0
   23.1806    8.2266    0.0000 O   0  0
   23.7707    8.8168    0.0000 C   0  0
   23.7707    9.6514    0.0000 C   0  0
   24.4935    8.3994    0.0000 O   0  0
   19.8665    5.8355    0.0000 C   0  0
   19.1382    6.2532    0.0000 C   0  0
   18.4098    5.8355    0.0000 C   0  0
   17.6815    6.2532    0.0000 C   0  0
   16.9531    5.8355    0.0000 C   0  0
   16.2247    6.2532    0.0000 C   0  0
   15.4964    5.8355    0.0000 C   0  0
   14.7680    6.2532    0.0000 C   0  0
   14.0397    6.2532    0.0000 C   0  0
   13.3113    5.8355    0.0000 C   0  0
   12.5830    6.2532    0.0000 C   0  0
   11.8546    6.2532    0.0000 C   0  0
   11.1263    5.8355    0.0000 C   0  0
   10.3979    6.2532    0.0000 C   0  0
    9.6696    6.2532    0.0000 C   0  0
    8.9412    5.8355    0.0000 C   0  0
    8.2129    6.2532    0.0000 C   0  0
    7.4845    5.8355    0.0000 C   0  0
    6.7561    6.2532    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
   18.8387    7.3920    0.0000 C   0  0
   18.1104    6.9759    0.0000 C   0  0
   17.3820    7.3920    0.0000 C   0  0
   16.6537    6.9759    0.0000 C   0  0
   15.9253    7.3920    0.0000 C   0  0
   15.1970    6.9759    0.0000 C   0  0
   14.4686    7.3920    0.0000 C   0  0
   13.7403    6.9759    0.0000 C   0  0
   13.0119    7.3920    0.0000 C   0  0
   12.2835    6.9759    0.0000 C   0  0
   11.5552    7.3920    0.0000 C   0  0
   10.8268    7.3920    0.0000 C   0  0
   10.0985    6.9759    0.0000 C   0  0
    9.3701    7.3920    0.0000 C   0  0
    8.6418    6.9759    0.0000 C   0  0
    7.9134    7.3920    0.0000 C   0  0
    7.1851    6.9759    0.0000 C   0  0
    6.4567    7.3920    0.0000 C   0  0
    5.7284    6.9759    0.0000 C   0  0
    5.0000    7.3920    0.0000 C   0  0
   23.0430   10.0686    0.0000 C   0  0
   22.3146    9.6515    0.0000 C   0  0
   21.5862   10.0686    0.0000 C   0  0
   20.8579    9.6515    0.0000 C   0  0
   20.1295   10.0686    0.0000 C   0  0
   19.4012   10.0686    0.0000 C   0  0
   18.6728    9.6515    0.0000 C   0  0
   17.9445   10.0686    0.0000 C   0  0
   17.2161   10.0686    0.0000 C   0  0
   16.4878    9.6515    0.0000 C   0  0
   15.7594   10.0686    0.0000 C   0  0
   15.0311   10.0686    0.0000 C   0  0
   14.3027    9.6515    0.0000 C   0  0
   13.5743   10.0686    0.0000 C   0  0
   12.8460   10.0686    0.0000 C   0  0
   12.1176    9.6515    0.0000 C   0  0
   11.3893   10.0686    0.0000 C   0  0
   10.6609   10.0686    0.0000 C   0  0
    9.9326    9.6515    0.0000 C   0  0
    9.2042   10.0686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012552

> <Synonyms>
LMGL03012552

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012552

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25231

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3527    7.4199    0.0000 C   0  0
   21.6214    6.9989    0.0000 C   0  0  1  0  0  0
   20.8904    7.4199    0.0000 C   0  0
   20.1591    6.9989    0.0000 O   0  0
   19.4280    7.4199    0.0000 C   0  0
   19.4280    8.2649    0.0000 O   0  0
   21.1988    6.2678    0.0000 O   0  0
   20.4677    5.8452    0.0000 C   0  0
   20.4677    5.0000    0.0000 O   0  0
   19.7367    6.2678    0.0000 C   0  0
   18.6969    6.9989    0.0000 C   0  0
   22.3527    8.2642    0.0000 O   0  0
   22.9496    8.8612    0.0000 C   0  0
   22.9496    9.7055    0.0000 C   0  0
   23.6808    8.4390    0.0000 O   0  0
   19.0000    5.8452    0.0000 C   0  0
   18.2631    6.2678    0.0000 C   0  0
   17.5263    6.2678    0.0000 C   0  0
   16.7894    5.8452    0.0000 C   0  0
   16.0526    6.2678    0.0000 C   0  0
   15.3158    6.2678    0.0000 C   0  0
   14.5789    5.8452    0.0000 C   0  0
   13.8421    6.2678    0.0000 C   0  0
   13.1052    6.2678    0.0000 C   0  0
   12.3684    5.8452    0.0000 C   0  0
   11.6316    6.2678    0.0000 C   0  0
   10.8947    6.2678    0.0000 C   0  0
   10.1579    5.8452    0.0000 C   0  0
    9.4210    6.2678    0.0000 C   0  0
    8.6842    6.2678    0.0000 C   0  0
    7.9474    5.8452    0.0000 C   0  0
    7.2105    6.2678    0.0000 C   0  0
    6.4737    6.2678    0.0000 C   0  0
    5.7368    5.8452    0.0000 C   0  0
    5.0000    6.2678    0.0000 C   0  0
   17.9602    7.4199    0.0000 C   0  0
   17.2234    6.9989    0.0000 C   0  0
   16.4865    7.4199    0.0000 C   0  0
   15.7497    6.9989    0.0000 C   0  0
   15.0128    7.4199    0.0000 C   0  0
   14.2760    6.9989    0.0000 C   0  0
   13.5392    6.9989    0.0000 C   0  0
   12.8023    7.4199    0.0000 C   0  0
   12.0655    6.9989    0.0000 C   0  0
   11.3286    6.9989    0.0000 C   0  0
   10.5918    7.4199    0.0000 C   0  0
    9.8550    6.9989    0.0000 C   0  0
    9.1181    6.9989    0.0000 C   0  0
    8.3813    7.4199    0.0000 C   0  0
    7.6444    6.9989    0.0000 C   0  0
    6.9076    7.4199    0.0000 C   0  0
    6.1708    6.9989    0.0000 C   0  0
    5.4339    7.4199    0.0000 C   0  0
   22.2134   10.1277    0.0000 C   0  0
   21.4766    9.7056    0.0000 C   0  0
   20.7397    9.7056    0.0000 C   0  0
   20.0029   10.1277    0.0000 C   0  0
   19.2660    9.7056    0.0000 C   0  0
   18.5292    9.7056    0.0000 C   0  0
   17.7924   10.1277    0.0000 C   0  0
   17.0555    9.7056    0.0000 C   0  0
   16.3187    9.7056    0.0000 C   0  0
   15.5818   10.1277    0.0000 C   0  0
   14.8450    9.7056    0.0000 C   0  0
   14.1082    9.7056    0.0000 C   0  0
   13.3713   10.1277    0.0000 C   0  0
   12.6345    9.7056    0.0000 C   0  0
   11.8976    9.7056    0.0000 C   0  0
   11.1608   10.1277    0.0000 C   0  0
   10.4240    9.7056    0.0000 C   0  0
    9.6871    9.7056    0.0000 C   0  0
    8.9503   10.1277    0.0000 C   0  0
    8.2134    9.7056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012553

> <Synonyms>
LMGL03012553

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012553

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25232

> <Molecular_Formula>
C67H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.75199

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3525    7.4199    0.0000 C   0  0
   21.6212    6.9989    0.0000 C   0  0  1  0  0  0
   20.8902    7.4199    0.0000 C   0  0
   20.1589    6.9989    0.0000 O   0  0
   19.4279    7.4199    0.0000 C   0  0
   19.4279    8.2649    0.0000 O   0  0
   21.1986    6.2678    0.0000 O   0  0
   20.4675    5.8452    0.0000 C   0  0
   20.4675    5.0000    0.0000 O   0  0
   19.7365    6.2678    0.0000 C   0  0
   18.6968    6.9989    0.0000 C   0  0
   22.3525    8.2642    0.0000 O   0  0
   22.9494    8.8612    0.0000 C   0  0
   22.9494    9.7055    0.0000 C   0  0
   23.6806    8.4390    0.0000 O   0  0
   18.9998    5.8452    0.0000 C   0  0
   18.2630    6.2678    0.0000 C   0  0
   17.5261    5.8452    0.0000 C   0  0
   16.7893    6.2678    0.0000 C   0  0
   16.0525    5.8452    0.0000 C   0  0
   15.3156    5.8452    0.0000 C   0  0
   14.5788    6.2678    0.0000 C   0  0
   13.8420    5.8452    0.0000 C   0  0
   13.1051    5.8452    0.0000 C   0  0
   12.3683    6.2678    0.0000 C   0  0
   11.6315    5.8452    0.0000 C   0  0
   10.8946    5.8452    0.0000 C   0  0
   10.1578    6.2678    0.0000 C   0  0
    9.4210    5.8452    0.0000 C   0  0
    8.6842    5.8452    0.0000 C   0  0
    7.9473    6.2678    0.0000 C   0  0
    7.2105    5.8452    0.0000 C   0  0
    6.4737    5.8452    0.0000 C   0  0
    5.7368    6.2678    0.0000 C   0  0
    5.0000    5.8452    0.0000 C   0  0
   17.9600    7.4199    0.0000 C   0  0
   17.2232    6.9989    0.0000 C   0  0
   16.4864    7.4199    0.0000 C   0  0
   15.7495    7.4199    0.0000 C   0  0
   15.0127    6.9989    0.0000 C   0  0
   14.2759    7.4199    0.0000 C   0  0
   13.5391    7.4199    0.0000 C   0  0
   12.8022    6.9989    0.0000 C   0  0
   12.0654    7.4199    0.0000 C   0  0
   11.3286    7.4199    0.0000 C   0  0
   10.5917    6.9989    0.0000 C   0  0
    9.8549    7.4199    0.0000 C   0  0
    9.1181    7.4199    0.0000 C   0  0
    8.3812    6.9989    0.0000 C   0  0
    7.6444    7.4199    0.0000 C   0  0
    6.9076    6.9989    0.0000 C   0  0
    6.1707    7.4199    0.0000 C   0  0
    5.4339    6.9989    0.0000 C   0  0
   22.2132   10.1276    0.0000 C   0  0
   21.4764    9.7056    0.0000 C   0  0
   20.7395    9.7056    0.0000 C   0  0
   20.0027   10.1276    0.0000 C   0  0
   19.2659    9.7056    0.0000 C   0  0
   18.5290    9.7056    0.0000 C   0  0
   17.7922   10.1276    0.0000 C   0  0
   17.0554    9.7056    0.0000 C   0  0
   16.3185    9.7056    0.0000 C   0  0
   15.5817   10.1276    0.0000 C   0  0
   14.8449    9.7056    0.0000 C   0  0
   14.1080    9.7056    0.0000 C   0  0
   13.3712   10.1276    0.0000 C   0  0
   12.6344    9.7056    0.0000 C   0  0
   11.8976    9.7056    0.0000 C   0  0
   11.1607   10.1276    0.0000 C   0  0
   10.4239    9.7056    0.0000 C   0  0
    9.6871    9.7056    0.0000 C   0  0
    8.9502   10.1276    0.0000 C   0  0
    8.2134    9.7056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012554

> <Synonyms>
LMGL03012554

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012554

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25233

> <Molecular_Formula>
C67H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.75199

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3522    7.4198    0.0000 C   0  0
   21.6210    6.9988    0.0000 C   0  0  1  0  0  0
   20.8900    7.4198    0.0000 C   0  0
   20.1587    6.9988    0.0000 O   0  0
   19.4277    7.4198    0.0000 C   0  0
   19.4277    8.2648    0.0000 O   0  0
   21.1984    6.2677    0.0000 O   0  0
   20.4673    5.8452    0.0000 C   0  0
   20.4673    5.0000    0.0000 O   0  0
   19.7363    6.2677    0.0000 C   0  0
   18.6966    6.9988    0.0000 C   0  0
   22.3522    8.2641    0.0000 O   0  0
   22.9492    8.8611    0.0000 C   0  0
   22.9492    9.7054    0.0000 C   0  0
   23.6804    8.4389    0.0000 O   0  0
   18.9996    5.8452    0.0000 C   0  0
   18.2628    6.2677    0.0000 C   0  0
   17.5260    5.8452    0.0000 C   0  0
   16.7891    6.2677    0.0000 C   0  0
   16.0523    5.8452    0.0000 C   0  0
   15.3155    5.8452    0.0000 C   0  0
   14.5787    6.2677    0.0000 C   0  0
   13.8419    5.8452    0.0000 C   0  0
   13.1050    5.8452    0.0000 C   0  0
   12.3682    6.2677    0.0000 C   0  0
   11.6314    5.8452    0.0000 C   0  0
   10.8946    5.8452    0.0000 C   0  0
   10.1578    6.2677    0.0000 C   0  0
    9.4209    5.8452    0.0000 C   0  0
    8.6841    5.8452    0.0000 C   0  0
    7.9473    6.2677    0.0000 C   0  0
    7.2105    5.8452    0.0000 C   0  0
    6.4736    6.2677    0.0000 C   0  0
    5.7368    5.8452    0.0000 C   0  0
    5.0000    6.2677    0.0000 C   0  0
   17.9599    7.4198    0.0000 C   0  0
   17.2230    6.9988    0.0000 C   0  0
   16.4862    7.4198    0.0000 C   0  0
   15.7494    7.4198    0.0000 C   0  0
   15.0126    6.9988    0.0000 C   0  0
   14.2758    7.4198    0.0000 C   0  0
   13.5389    7.4198    0.0000 C   0  0
   12.8021    6.9988    0.0000 C   0  0
   12.0653    7.4198    0.0000 C   0  0
   11.3285    7.4198    0.0000 C   0  0
   10.5917    6.9988    0.0000 C   0  0
    9.8548    7.4198    0.0000 C   0  0
    9.1180    7.4198    0.0000 C   0  0
    8.3812    6.9988    0.0000 C   0  0
    7.6444    7.4198    0.0000 C   0  0
    6.9075    7.4198    0.0000 C   0  0
    6.1707    6.9988    0.0000 C   0  0
    5.4339    7.4198    0.0000 C   0  0
   22.2130   10.1276    0.0000 C   0  0
   21.4761    9.7055    0.0000 C   0  0
   20.7393    9.7055    0.0000 C   0  0
   20.0025   10.1276    0.0000 C   0  0
   19.2657    9.7055    0.0000 C   0  0
   18.5289    9.7055    0.0000 C   0  0
   17.7920   10.1276    0.0000 C   0  0
   17.0552    9.7055    0.0000 C   0  0
   16.3184    9.7055    0.0000 C   0  0
   15.5816   10.1276    0.0000 C   0  0
   14.8448    9.7055    0.0000 C   0  0
   14.1079    9.7055    0.0000 C   0  0
   13.3711   10.1276    0.0000 C   0  0
   12.6343    9.7055    0.0000 C   0  0
   11.8975    9.7055    0.0000 C   0  0
   11.1606   10.1276    0.0000 C   0  0
   10.4238    9.7055    0.0000 C   0  0
    9.6870    9.7055    0.0000 C   0  0
    8.9502   10.1276    0.0000 C   0  0
    8.2134    9.7055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012555

> <Synonyms>
LMGL03012555

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012555

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25234

> <Molecular_Formula>
C67H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.75199

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4246    7.3882    0.0000 C   0  0
   21.7029    6.9727    0.0000 C   0  0  1  0  0  0
   20.9814    7.3882    0.0000 C   0  0
   20.2597    6.9727    0.0000 O   0  0
   19.5382    7.3882    0.0000 C   0  0
   19.5382    8.2222    0.0000 O   0  0
   21.2858    6.2512    0.0000 O   0  0
   20.5643    5.8342    0.0000 C   0  0
   20.5643    5.0000    0.0000 O   0  0
   19.8429    6.2512    0.0000 C   0  0
   18.8167    6.9727    0.0000 C   0  0
   22.4246    8.2215    0.0000 O   0  0
   23.0138    8.8107    0.0000 C   0  0
   23.0138    9.6440    0.0000 C   0  0
   23.7354    8.3940    0.0000 O   0  0
   19.1158    5.8342    0.0000 C   0  0
   18.3886    6.2512    0.0000 C   0  0
   17.6614    5.8342    0.0000 C   0  0
   16.9342    6.2512    0.0000 C   0  0
   16.2070    5.8342    0.0000 C   0  0
   15.4798    6.2512    0.0000 C   0  0
   14.7526    5.8342    0.0000 C   0  0
   14.0254    6.2512    0.0000 C   0  0
   13.2982    5.8342    0.0000 C   0  0
   12.5710    6.2512    0.0000 C   0  0
   11.8438    5.8342    0.0000 C   0  0
   11.1166    5.8342    0.0000 C   0  0
   10.3894    6.2512    0.0000 C   0  0
    9.6622    5.8342    0.0000 C   0  0
    8.9350    5.8342    0.0000 C   0  0
    8.2078    6.2512    0.0000 C   0  0
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    6.7534    6.2512    0.0000 C   0  0
    6.0262    5.8342    0.0000 C   0  0
    5.2990    6.2512    0.0000 C   0  0
   18.0896    7.3882    0.0000 C   0  0
   17.3624    6.9727    0.0000 C   0  0
   16.6352    7.3882    0.0000 C   0  0
   15.9080    6.9727    0.0000 C   0  0
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   14.4536    6.9727    0.0000 C   0  0
   13.7264    7.3882    0.0000 C   0  0
   12.9992    6.9727    0.0000 C   0  0
   12.2720    7.3882    0.0000 C   0  0
   11.5448    6.9727    0.0000 C   0  0
   10.8176    7.3882    0.0000 C   0  0
   10.0904    6.9727    0.0000 C   0  0
    9.3632    7.3882    0.0000 C   0  0
    8.6360    6.9727    0.0000 C   0  0
    7.9088    7.3882    0.0000 C   0  0
    7.1816    6.9727    0.0000 C   0  0
    6.4544    7.3882    0.0000 C   0  0
    5.7272    6.9727    0.0000 C   0  0
    5.0000    7.3882    0.0000 C   0  0
   22.2872   10.0606    0.0000 C   0  0
   21.5600    9.6441    0.0000 C   0  0
   20.8328    9.6441    0.0000 C   0  0
   20.1056   10.0606    0.0000 C   0  0
   19.3784    9.6441    0.0000 C   0  0
   18.6512    9.6441    0.0000 C   0  0
   17.9240   10.0606    0.0000 C   0  0
   17.1968    9.6441    0.0000 C   0  0
   16.4696    9.6441    0.0000 C   0  0
   15.7424   10.0606    0.0000 C   0  0
   15.0152    9.6441    0.0000 C   0  0
   14.2880    9.6441    0.0000 C   0  0
   13.5608   10.0606    0.0000 C   0  0
   12.8336    9.6441    0.0000 C   0  0
   12.1064    9.6441    0.0000 C   0  0
   11.3792   10.0606    0.0000 C   0  0
   10.6520    9.6441    0.0000 C   0  0
    9.9248    9.6441    0.0000 C   0  0
    9.1976   10.0606    0.0000 C   0  0
    8.4704    9.6441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
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 17 18  1  0
 18 19  1  0
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 23 24  1  0
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 27 28  1  0
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 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  1  0
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 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012556

> <Synonyms>
LMGL03012556

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012556

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25235

> <Molecular_Formula>
C68H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1808    7.3921    0.0000 C   0  0
   22.4579    6.9759    0.0000 C   0  0  1  0  0  0
   21.7353    7.3921    0.0000 C   0  0
   21.0124    6.9759    0.0000 O   0  0
   20.2898    7.3921    0.0000 C   0  0
   20.2898    8.2273    0.0000 O   0  0
   22.0402    6.2532    0.0000 O   0  0
   21.3175    5.8355    0.0000 C   0  0
   21.3175    5.0000    0.0000 O   0  0
   20.5949    6.2532    0.0000 C   0  0
   19.5671    6.9759    0.0000 C   0  0
   23.1808    8.2266    0.0000 O   0  0
   23.7709    8.8168    0.0000 C   0  0
   23.7709    9.6514    0.0000 C   0  0
   24.4936    8.3994    0.0000 O   0  0
   19.8666    5.8355    0.0000 C   0  0
   19.1383    6.2532    0.0000 C   0  0
   18.4099    5.8355    0.0000 C   0  0
   17.6816    6.2532    0.0000 C   0  0
   16.9532    5.8355    0.0000 C   0  0
   16.2248    6.2532    0.0000 C   0  0
   15.4965    5.8355    0.0000 C   0  0
   14.7681    6.2532    0.0000 C   0  0
   14.0398    6.2532    0.0000 C   0  0
   13.3114    5.8355    0.0000 C   0  0
   12.5830    6.2532    0.0000 C   0  0
   11.8547    6.2532    0.0000 C   0  0
   11.1263    5.8355    0.0000 C   0  0
   10.3980    6.2532    0.0000 C   0  0
    9.6696    6.2532    0.0000 C   0  0
    8.9412    5.8355    0.0000 C   0  0
    8.2129    6.2532    0.0000 C   0  0
    7.4845    5.8355    0.0000 C   0  0
    6.7562    6.2532    0.0000 C   0  0
    6.0278    5.8355    0.0000 C   0  0
   18.8388    7.3921    0.0000 C   0  0
   18.1105    6.9759    0.0000 C   0  0
   17.3821    7.3921    0.0000 C   0  0
   16.6538    6.9759    0.0000 C   0  0
   15.9254    7.3921    0.0000 C   0  0
   15.1970    6.9759    0.0000 C   0  0
   14.4687    7.3921    0.0000 C   0  0
   13.7403    6.9759    0.0000 C   0  0
   13.0120    7.3921    0.0000 C   0  0
   12.2836    6.9759    0.0000 C   0  0
   11.5552    7.3921    0.0000 C   0  0
   10.8269    6.9759    0.0000 C   0  0
   10.0985    7.3921    0.0000 C   0  0
    9.3702    6.9759    0.0000 C   0  0
    8.6418    7.3921    0.0000 C   0  0
    7.9134    6.9759    0.0000 C   0  0
    7.1851    7.3921    0.0000 C   0  0
    6.4567    6.9759    0.0000 C   0  0
    5.7284    7.3921    0.0000 C   0  0
    5.0000    6.9759    0.0000 C   0  0
   23.0431   10.0687    0.0000 C   0  0
   22.3147    9.6515    0.0000 C   0  0
   21.5864    9.6515    0.0000 C   0  0
   20.8580   10.0687    0.0000 C   0  0
   20.1297    9.6515    0.0000 C   0  0
   19.4013    9.6515    0.0000 C   0  0
   18.6729   10.0687    0.0000 C   0  0
   17.9446    9.6515    0.0000 C   0  0
   17.2162    9.6515    0.0000 C   0  0
   16.4879   10.0687    0.0000 C   0  0
   15.7595    9.6515    0.0000 C   0  0
   15.0311    9.6515    0.0000 C   0  0
   14.3028   10.0687    0.0000 C   0  0
   13.5744    9.6515    0.0000 C   0  0
   12.8461    9.6515    0.0000 C   0  0
   12.1177   10.0687    0.0000 C   0  0
   11.3893    9.6515    0.0000 C   0  0
   10.6610    9.6515    0.0000 C   0  0
    9.9326   10.0687    0.0000 C   0  0
    9.2043    9.6515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012557

> <Synonyms>
LMGL03012557

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012557

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25236

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1479    7.3877    0.0000 C   0  0
   22.4263    6.9723    0.0000 C   0  0  1  0  0  0
   21.7050    7.3877    0.0000 C   0  0
   20.9835    6.9723    0.0000 O   0  0
   20.2622    7.3877    0.0000 C   0  0
   20.2622    8.2215    0.0000 O   0  0
   22.0094    6.2509    0.0000 O   0  0
   21.2880    5.8340    0.0000 C   0  0
   21.2880    5.0000    0.0000 O   0  0
   20.5667    6.2509    0.0000 C   0  0
   19.5408    6.9723    0.0000 C   0  0
   23.1479    8.2208    0.0000 O   0  0
   23.7369    8.8099    0.0000 C   0  0
   23.7369    9.6430    0.0000 C   0  0
   24.4584    8.3933    0.0000 O   0  0
   19.8398    5.8340    0.0000 C   0  0
   19.1127    6.2509    0.0000 C   0  0
   18.3857    5.8340    0.0000 C   0  0
   17.6586    6.2509    0.0000 C   0  0
   16.9316    5.8340    0.0000 C   0  0
   16.2046    6.2509    0.0000 C   0  0
   15.4775    5.8340    0.0000 C   0  0
   14.7505    6.2509    0.0000 C   0  0
   14.0234    5.8340    0.0000 C   0  0
   13.2964    6.2509    0.0000 C   0  0
   12.5693    5.8340    0.0000 C   0  0
   11.8423    5.8340    0.0000 C   0  0
   11.1152    6.2509    0.0000 C   0  0
   10.3882    5.8340    0.0000 C   0  0
    9.6612    6.2509    0.0000 C   0  0
    8.9341    5.8340    0.0000 C   0  0
    8.2071    6.2509    0.0000 C   0  0
    7.4800    5.8340    0.0000 C   0  0
    6.7530    6.2509    0.0000 C   0  0
    6.0259    5.8340    0.0000 C   0  0
   18.8138    7.3877    0.0000 C   0  0
   18.0868    6.9723    0.0000 C   0  0
   17.3597    7.3877    0.0000 C   0  0
   16.6327    6.9723    0.0000 C   0  0
   15.9057    7.3877    0.0000 C   0  0
   15.1786    6.9723    0.0000 C   0  0
   14.4516    7.3877    0.0000 C   0  0
   13.7245    6.9723    0.0000 C   0  0
   12.9975    7.3877    0.0000 C   0  0
   12.2704    6.9723    0.0000 C   0  0
   11.5434    7.3877    0.0000 C   0  0
   10.8164    7.3877    0.0000 C   0  0
   10.0893    6.9723    0.0000 C   0  0
    9.3623    7.3877    0.0000 C   0  0
    8.6352    6.9723    0.0000 C   0  0
    7.9082    7.3877    0.0000 C   0  0
    7.1811    6.9723    0.0000 C   0  0
    6.4541    7.3877    0.0000 C   0  0
    5.7270    6.9723    0.0000 C   0  0
    5.0000    7.3877    0.0000 C   0  0
   23.0105   10.0595    0.0000 C   0  0
   22.2834    9.6431    0.0000 C   0  0
   21.5564    9.6431    0.0000 C   0  0
   20.8294   10.0595    0.0000 C   0  0
   20.1023    9.6431    0.0000 C   0  0
   19.3753    9.6431    0.0000 C   0  0
   18.6482   10.0595    0.0000 C   0  0
   17.9212    9.6431    0.0000 C   0  0
   17.1941    9.6431    0.0000 C   0  0
   16.4671   10.0595    0.0000 C   0  0
   15.7401    9.6431    0.0000 C   0  0
   15.0130    9.6431    0.0000 C   0  0
   14.2860   10.0595    0.0000 C   0  0
   13.5589    9.6431    0.0000 C   0  0
   12.8319    9.6431    0.0000 C   0  0
   12.1048   10.0595    0.0000 C   0  0
   11.3778    9.6431    0.0000 C   0  0
   10.6507    9.6431    0.0000 C   0  0
    9.9237   10.0595    0.0000 C   0  0
    9.1967    9.6431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012558

> <Synonyms>
LMGL03012558

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012558

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25237

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.0831    7.3792    0.0000 C   0  0
   22.3641    6.9653    0.0000 C   0  0  1  0  0  0
   21.6454    7.3792    0.0000 C   0  0
   20.9263    6.9653    0.0000 O   0  0
   20.2076    7.3792    0.0000 C   0  0
   20.2076    8.2100    0.0000 O   0  0
   21.9486    6.2464    0.0000 O   0  0
   21.2298    5.8310    0.0000 C   0  0
   21.2298    5.0000    0.0000 O   0  0
   20.5111    6.2464    0.0000 C   0  0
   19.4888    6.9653    0.0000 C   0  0
   23.0831    8.2093    0.0000 O   0  0
   23.6700    8.7963    0.0000 C   0  0
   23.6700    9.6264    0.0000 C   0  0
   24.3889    8.3812    0.0000 O   0  0
   19.7867    5.8310    0.0000 C   0  0
   19.0623    6.2464    0.0000 C   0  0
   18.3379    5.8310    0.0000 C   0  0
   17.6134    6.2464    0.0000 C   0  0
   16.8890    5.8310    0.0000 C   0  0
   16.1645    6.2464    0.0000 C   0  0
   15.4401    5.8310    0.0000 C   0  0
   14.7156    6.2464    0.0000 C   0  0
   13.9912    5.8310    0.0000 C   0  0
   13.2667    6.2464    0.0000 C   0  0
   12.5423    5.8310    0.0000 C   0  0
   11.8178    5.8310    0.0000 C   0  0
   11.0934    6.2464    0.0000 C   0  0
   10.3689    5.8310    0.0000 C   0  0
    9.6445    5.8310    0.0000 C   0  0
    8.9201    6.2464    0.0000 C   0  0
    8.1956    5.8310    0.0000 C   0  0
    7.4712    6.2464    0.0000 C   0  0
    6.7467    5.8310    0.0000 C   0  0
    6.0223    6.2464    0.0000 C   0  0
   18.7645    7.3792    0.0000 C   0  0
   18.0400    6.9653    0.0000 C   0  0
   17.3156    7.3792    0.0000 C   0  0
   16.5911    6.9653    0.0000 C   0  0
   15.8667    7.3792    0.0000 C   0  0
   15.1422    6.9653    0.0000 C   0  0
   14.4178    7.3792    0.0000 C   0  0
   13.6934    6.9653    0.0000 C   0  0
   12.9689    7.3792    0.0000 C   0  0
   12.2445    6.9653    0.0000 C   0  0
   11.5200    7.3792    0.0000 C   0  0
   10.7956    7.3792    0.0000 C   0  0
   10.0711    6.9653    0.0000 C   0  0
    9.3467    7.3792    0.0000 C   0  0
    8.6222    7.3792    0.0000 C   0  0
    7.8978    6.9653    0.0000 C   0  0
    7.1733    7.3792    0.0000 C   0  0
    6.4489    6.9653    0.0000 C   0  0
    5.7244    7.3792    0.0000 C   0  0
    5.0000    6.9653    0.0000 C   0  0
   22.9461   10.0414    0.0000 C   0  0
   22.2217    9.6265    0.0000 C   0  0
   21.4972   10.0414    0.0000 C   0  0
   20.7728    9.6265    0.0000 C   0  0
   20.0484   10.0414    0.0000 C   0  0
   19.3239    9.6265    0.0000 C   0  0
   18.5995   10.0414    0.0000 C   0  0
   17.8750    9.6265    0.0000 C   0  0
   17.1506   10.0414    0.0000 C   0  0
   16.4261    9.6265    0.0000 C   0  0
   15.7017   10.0414    0.0000 C   0  0
   14.9772   10.0414    0.0000 C   0  0
   14.2528    9.6265    0.0000 C   0  0
   13.5283   10.0414    0.0000 C   0  0
   12.8039   10.0414    0.0000 C   0  0
   12.0794    9.6265    0.0000 C   0  0
   11.3550   10.0414    0.0000 C   0  0
   10.6306    9.6265    0.0000 C   0  0
    9.9061   10.0414    0.0000 C   0  0
    9.1817    9.6265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012559

> <Synonyms>
LMGL03012559

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012559

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25238

> <Molecular_Formula>
C69H122O6

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1046.92414

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1807    7.3920    0.0000 C   0  0
   22.4578    6.9759    0.0000 C   0  0  1  0  0  0
   21.7352    7.3920    0.0000 C   0  0
   21.0123    6.9759    0.0000 O   0  0
   20.2897    7.3920    0.0000 C   0  0
   20.2897    8.2273    0.0000 O   0  0
   22.0401    6.2532    0.0000 O   0  0
   21.3174    5.8355    0.0000 C   0  0
   21.3174    5.0000    0.0000 O   0  0
   20.5948    6.2532    0.0000 C   0  0
   19.5670    6.9759    0.0000 C   0  0
   23.1807    8.2266    0.0000 O   0  0
   23.7708    8.8168    0.0000 C   0  0
   23.7708    9.6514    0.0000 C   0  0
   24.4936    8.3994    0.0000 O   0  0
   19.8666    5.8355    0.0000 C   0  0
   19.1382    6.2532    0.0000 C   0  0
   18.4099    5.8355    0.0000 C   0  0
   17.6815    6.2532    0.0000 C   0  0
   16.9531    5.8355    0.0000 C   0  0
   16.2248    5.8355    0.0000 C   0  0
   15.4964    6.2532    0.0000 C   0  0
   14.7681    5.8355    0.0000 C   0  0
   14.0397    5.8355    0.0000 C   0  0
   13.3114    6.2532    0.0000 C   0  0
   12.5830    5.8355    0.0000 C   0  0
   11.8547    5.8355    0.0000 C   0  0
   11.1263    6.2532    0.0000 C   0  0
   10.3979    5.8355    0.0000 C   0  0
    9.6696    5.8355    0.0000 C   0  0
    8.9412    6.2532    0.0000 C   0  0
    8.2129    5.8355    0.0000 C   0  0
    7.4845    6.2532    0.0000 C   0  0
    6.7562    5.8355    0.0000 C   0  0
    6.0278    6.2532    0.0000 C   0  0
   18.8388    7.3920    0.0000 C   0  0
   18.1104    6.9759    0.0000 C   0  0
   17.3821    7.3920    0.0000 C   0  0
   16.6537    6.9759    0.0000 C   0  0
   15.9254    7.3920    0.0000 C   0  0
   15.1970    6.9759    0.0000 C   0  0
   14.4686    7.3920    0.0000 C   0  0
   13.7403    6.9759    0.0000 C   0  0
   13.0119    7.3920    0.0000 C   0  0
   12.2836    6.9759    0.0000 C   0  0
   11.5552    7.3920    0.0000 C   0  0
   10.8269    7.3920    0.0000 C   0  0
   10.0985    6.9759    0.0000 C   0  0
    9.3701    7.3920    0.0000 C   0  0
    8.6418    6.9759    0.0000 C   0  0
    7.9134    7.3920    0.0000 C   0  0
    7.1851    6.9759    0.0000 C   0  0
    6.4567    7.3920    0.0000 C   0  0
    5.7284    6.9759    0.0000 C   0  0
    5.0000    7.3920    0.0000 C   0  0
   23.0430   10.0687    0.0000 C   0  0
   22.3147    9.6515    0.0000 C   0  0
   21.5863   10.0687    0.0000 C   0  0
   20.8580    9.6515    0.0000 C   0  0
   20.1296   10.0687    0.0000 C   0  0
   19.4012   10.0687    0.0000 C   0  0
   18.6729    9.6515    0.0000 C   0  0
   17.9445   10.0687    0.0000 C   0  0
   17.2162   10.0687    0.0000 C   0  0
   16.4878    9.6515    0.0000 C   0  0
   15.7595   10.0687    0.0000 C   0  0
   15.0311   10.0687    0.0000 C   0  0
   14.3027    9.6515    0.0000 C   0  0
   13.5744   10.0687    0.0000 C   0  0
   12.8460   10.0687    0.0000 C   0  0
   12.1177    9.6515    0.0000 C   0  0
   11.3893   10.0687    0.0000 C   0  0
   10.6610    9.6515    0.0000 C   0  0
    9.9326   10.0687    0.0000 C   0  0
    9.2042    9.6515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012560

> <Synonyms>
LMGL03012560

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012560

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25239

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1803    7.3920    0.0000 C   0  0
   22.4574    6.9758    0.0000 C   0  0  1  0  0  0
   21.7348    7.3920    0.0000 C   0  0
   21.0119    6.9758    0.0000 O   0  0
   20.2894    7.3920    0.0000 C   0  0
   20.2894    8.2273    0.0000 O   0  0
   22.0397    6.2531    0.0000 O   0  0
   21.3170    5.8355    0.0000 C   0  0
   21.3170    5.0000    0.0000 O   0  0
   20.5945    6.2531    0.0000 C   0  0
   19.5667    6.9758    0.0000 C   0  0
   23.1803    8.2265    0.0000 O   0  0
   23.7703    8.8167    0.0000 C   0  0
   23.7703    9.6513    0.0000 C   0  0
   24.4931    8.3993    0.0000 O   0  0
   19.8662    5.8355    0.0000 C   0  0
   19.1379    6.2531    0.0000 C   0  0
   18.4095    5.8355    0.0000 C   0  0
   17.6812    6.2531    0.0000 C   0  0
   16.9529    5.8355    0.0000 C   0  0
   16.2245    6.2531    0.0000 C   0  0
   15.4962    5.8355    0.0000 C   0  0
   14.7678    6.2531    0.0000 C   0  0
   14.0395    5.8355    0.0000 C   0  0
   13.3112    6.2531    0.0000 C   0  0
   12.5828    5.8355    0.0000 C   0  0
   11.8545    5.8355    0.0000 C   0  0
   11.1261    6.2531    0.0000 C   0  0
   10.3978    5.8355    0.0000 C   0  0
    9.6695    5.8355    0.0000 C   0  0
    8.9411    6.2531    0.0000 C   0  0
    8.2128    5.8355    0.0000 C   0  0
    7.4844    6.2531    0.0000 C   0  0
    6.7561    5.8355    0.0000 C   0  0
    6.0278    6.2531    0.0000 C   0  0
   18.8384    7.3920    0.0000 C   0  0
   18.1101    6.9758    0.0000 C   0  0
   17.3818    7.3920    0.0000 C   0  0
   16.6534    6.9758    0.0000 C   0  0
   15.9251    7.3920    0.0000 C   0  0
   15.1968    6.9758    0.0000 C   0  0
   14.4684    7.3920    0.0000 C   0  0
   13.7401    6.9758    0.0000 C   0  0
   13.0117    6.9758    0.0000 C   0  0
   12.2834    7.3920    0.0000 C   0  0
   11.5551    6.9758    0.0000 C   0  0
   10.8267    6.9758    0.0000 C   0  0
   10.0984    7.3920    0.0000 C   0  0
    9.3700    6.9758    0.0000 C   0  0
    8.6417    6.9758    0.0000 C   0  0
    7.9134    7.3920    0.0000 C   0  0
    7.1850    6.9758    0.0000 C   0  0
    6.4567    7.3920    0.0000 C   0  0
    5.7283    6.9758    0.0000 C   0  0
    5.0000    7.3920    0.0000 C   0  0
   23.0426   10.0685    0.0000 C   0  0
   22.3142    9.6514    0.0000 C   0  0
   21.5859   10.0685    0.0000 C   0  0
   20.8576    9.6514    0.0000 C   0  0
   20.1292   10.0685    0.0000 C   0  0
   19.4009   10.0685    0.0000 C   0  0
   18.6726    9.6514    0.0000 C   0  0
   17.9442   10.0685    0.0000 C   0  0
   17.2159   10.0685    0.0000 C   0  0
   16.4875    9.6514    0.0000 C   0  0
   15.7592   10.0685    0.0000 C   0  0
   15.0309   10.0685    0.0000 C   0  0
   14.3025    9.6514    0.0000 C   0  0
   13.5742   10.0685    0.0000 C   0  0
   12.8458   10.0685    0.0000 C   0  0
   12.1175    9.6514    0.0000 C   0  0
   11.3892   10.0685    0.0000 C   0  0
   10.6608    9.6514    0.0000 C   0  0
    9.9325   10.0685    0.0000 C   0  0
    9.2041    9.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012561

> <Synonyms>
LMGL03012561

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012561

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25240

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4883    7.3970    0.0000 C   0  0
   21.7640    6.9799    0.0000 C   0  0  1  0  0  0
   21.0399    7.3970    0.0000 C   0  0
   20.3155    6.9799    0.0000 O   0  0
   19.5914    7.3970    0.0000 C   0  0
   19.5914    8.2340    0.0000 O   0  0
   21.3454    6.2558    0.0000 O   0  0
   20.6212    5.8372    0.0000 C   0  0
   20.6212    5.0000    0.0000 O   0  0
   19.8971    6.2558    0.0000 C   0  0
   18.8672    6.9799    0.0000 C   0  0
   22.4883    8.2333    0.0000 O   0  0
   23.0796    8.8247    0.0000 C   0  0
   23.0796    9.6610    0.0000 C   0  0
   23.8039    8.4064    0.0000 O   0  0
   19.1674    5.8372    0.0000 C   0  0
   18.4375    6.2558    0.0000 C   0  0
   17.7077    5.8372    0.0000 C   0  0
   16.9778    6.2558    0.0000 C   0  0
   16.2479    5.8372    0.0000 C   0  0
   15.5181    5.8372    0.0000 C   0  0
   14.7882    6.2558    0.0000 C   0  0
   14.0584    5.8372    0.0000 C   0  0
   13.3285    5.8372    0.0000 C   0  0
   12.5986    6.2558    0.0000 C   0  0
   11.8688    5.8372    0.0000 C   0  0
   11.1389    5.8372    0.0000 C   0  0
   10.4091    6.2558    0.0000 C   0  0
    9.6792    5.8372    0.0000 C   0  0
    8.9494    5.8372    0.0000 C   0  0
    8.2195    6.2558    0.0000 C   0  0
    7.4896    5.8372    0.0000 C   0  0
    6.7598    5.8372    0.0000 C   0  0
    6.0299    6.2558    0.0000 C   0  0
    5.3001    5.8372    0.0000 C   0  0
   18.1375    7.3970    0.0000 C   0  0
   17.4076    6.9799    0.0000 C   0  0
   16.6777    7.3970    0.0000 C   0  0
   15.9479    6.9799    0.0000 C   0  0
   15.2180    7.3970    0.0000 C   0  0
   14.4882    6.9799    0.0000 C   0  0
   13.7583    7.3970    0.0000 C   0  0
   13.0285    6.9799    0.0000 C   0  0
   12.2986    7.3970    0.0000 C   0  0
   11.5687    6.9799    0.0000 C   0  0
   10.8389    7.3970    0.0000 C   0  0
   10.1090    6.9799    0.0000 C   0  0
    9.3792    7.3970    0.0000 C   0  0
    8.6493    6.9799    0.0000 C   0  0
    7.9194    7.3970    0.0000 C   0  0
    7.1896    6.9799    0.0000 C   0  0
    6.4597    7.3970    0.0000 C   0  0
    5.7299    6.9799    0.0000 C   0  0
    5.0000    7.3970    0.0000 C   0  0
   22.3504   10.0791    0.0000 C   0  0
   21.6205    9.6611    0.0000 C   0  0
   20.8907   10.0791    0.0000 C   0  0
   20.1608    9.6611    0.0000 C   0  0
   19.4309   10.0791    0.0000 C   0  0
   18.7011   10.0791    0.0000 C   0  0
   17.9712    9.6611    0.0000 C   0  0
   17.2414   10.0791    0.0000 C   0  0
   16.5115   10.0791    0.0000 C   0  0
   15.7816    9.6611    0.0000 C   0  0
   15.0518   10.0791    0.0000 C   0  0
   14.3219   10.0791    0.0000 C   0  0
   13.5921    9.6611    0.0000 C   0  0
   12.8622   10.0791    0.0000 C   0  0
   12.1323   10.0791    0.0000 C   0  0
   11.4025    9.6611    0.0000 C   0  0
   10.6726   10.0791    0.0000 C   0  0
    9.9428   10.0791    0.0000 C   0  0
    9.2129    9.6611    0.0000 C   0  0
    8.4831   10.0791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012562

> <Synonyms>
LMGL03012562

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012562

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25241

> <Molecular_Formula>
C68H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1809    7.3921    0.0000 C   0  0
   22.4580    6.9759    0.0000 C   0  0  1  0  0  0
   21.7354    7.3921    0.0000 C   0  0
   21.0125    6.9759    0.0000 O   0  0
   20.2899    7.3921    0.0000 C   0  0
   20.2899    8.2274    0.0000 O   0  0
   22.0403    6.2532    0.0000 O   0  0
   21.3176    5.8355    0.0000 C   0  0
   21.3176    5.0000    0.0000 O   0  0
   20.5950    6.2532    0.0000 C   0  0
   19.5672    6.9759    0.0000 C   0  0
   23.1809    8.2266    0.0000 O   0  0
   23.7709    8.8168    0.0000 C   0  0
   23.7709    9.6514    0.0000 C   0  0
   24.4937    8.3994    0.0000 O   0  0
   19.8667    5.8355    0.0000 C   0  0
   19.1383    6.2532    0.0000 C   0  0
   18.4100    5.8355    0.0000 C   0  0
   17.6816    6.2532    0.0000 C   0  0
   16.9532    5.8355    0.0000 C   0  0
   16.2249    5.8355    0.0000 C   0  0
   15.4965    6.2532    0.0000 C   0  0
   14.7682    5.8355    0.0000 C   0  0
   14.0398    5.8355    0.0000 C   0  0
   13.3114    6.2532    0.0000 C   0  0
   12.5831    5.8355    0.0000 C   0  0
   11.8547    5.8355    0.0000 C   0  0
   11.1263    6.2532    0.0000 C   0  0
   10.3980    5.8355    0.0000 C   0  0
    9.6696    5.8355    0.0000 C   0  0
    8.9413    6.2532    0.0000 C   0  0
    8.2129    5.8355    0.0000 C   0  0
    7.4845    6.2532    0.0000 C   0  0
    6.7562    5.8355    0.0000 C   0  0
    6.0278    6.2532    0.0000 C   0  0
   18.8389    7.3921    0.0000 C   0  0
   18.1105    6.9759    0.0000 C   0  0
   17.3822    7.3921    0.0000 C   0  0
   16.6538    6.9759    0.0000 C   0  0
   15.9254    7.3921    0.0000 C   0  0
   15.1971    6.9759    0.0000 C   0  0
   14.4687    7.3921    0.0000 C   0  0
   13.7404    6.9759    0.0000 C   0  0
   13.0120    7.3921    0.0000 C   0  0
   12.2836    6.9759    0.0000 C   0  0
   11.5553    7.3921    0.0000 C   0  0
   10.8269    6.9759    0.0000 C   0  0
   10.0985    7.3921    0.0000 C   0  0
    9.3702    6.9759    0.0000 C   0  0
    8.6418    7.3921    0.0000 C   0  0
    7.9135    6.9759    0.0000 C   0  0
    7.1851    7.3921    0.0000 C   0  0
    6.4567    6.9759    0.0000 C   0  0
    5.7284    7.3921    0.0000 C   0  0
    5.0000    6.9759    0.0000 C   0  0
   23.0432   10.0687    0.0000 C   0  0
   22.3148    9.6515    0.0000 C   0  0
   21.5864   10.0687    0.0000 C   0  0
   20.8581    9.6515    0.0000 C   0  0
   20.1297   10.0687    0.0000 C   0  0
   19.4014   10.0687    0.0000 C   0  0
   18.6730    9.6515    0.0000 C   0  0
   17.9446   10.0687    0.0000 C   0  0
   17.2163   10.0687    0.0000 C   0  0
   16.4879    9.6515    0.0000 C   0  0
   15.7595   10.0687    0.0000 C   0  0
   15.0312   10.0687    0.0000 C   0  0
   14.3028    9.6515    0.0000 C   0  0
   13.5745   10.0687    0.0000 C   0  0
   12.8461   10.0687    0.0000 C   0  0
   12.1177    9.6515    0.0000 C   0  0
   11.3894   10.0687    0.0000 C   0  0
   10.6610   10.0687    0.0000 C   0  0
    9.9326    9.6515    0.0000 C   0  0
    9.2043   10.0687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012563

> <Synonyms>
LMGL03012563

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012563

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25242

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1480    7.3877    0.0000 C   0  0
   22.4264    6.9723    0.0000 C   0  0  1  0  0  0
   21.7051    7.3877    0.0000 C   0  0
   20.9835    6.9723    0.0000 O   0  0
   20.2622    7.3877    0.0000 C   0  0
   20.2622    8.2215    0.0000 O   0  0
   22.0095    6.2509    0.0000 O   0  0
   21.2881    5.8340    0.0000 C   0  0
   21.2881    5.0000    0.0000 O   0  0
   20.5668    6.2509    0.0000 C   0  0
   19.5408    6.9723    0.0000 C   0  0
   23.1480    8.2208    0.0000 O   0  0
   23.7370    8.8099    0.0000 C   0  0
   23.7370    9.6430    0.0000 C   0  0
   24.4585    8.3933    0.0000 O   0  0
   19.8398    5.8340    0.0000 C   0  0
   19.1128    6.2509    0.0000 C   0  0
   18.3857    5.8340    0.0000 C   0  0
   17.6587    6.2509    0.0000 C   0  0
   16.9316    5.8340    0.0000 C   0  0
   16.2046    6.2509    0.0000 C   0  0
   15.4776    5.8340    0.0000 C   0  0
   14.7505    6.2509    0.0000 C   0  0
   14.0235    5.8340    0.0000 C   0  0
   13.2964    6.2509    0.0000 C   0  0
   12.5694    5.8340    0.0000 C   0  0
   11.8423    5.8340    0.0000 C   0  0
   11.1153    6.2509    0.0000 C   0  0
   10.3882    5.8340    0.0000 C   0  0
    9.6612    5.8340    0.0000 C   0  0
    8.9341    6.2509    0.0000 C   0  0
    8.2071    5.8340    0.0000 C   0  0
    7.4800    6.2509    0.0000 C   0  0
    6.7530    5.8340    0.0000 C   0  0
    6.0259    6.2509    0.0000 C   0  0
   18.8139    7.3877    0.0000 C   0  0
   18.0868    6.9723    0.0000 C   0  0
   17.3598    7.3877    0.0000 C   0  0
   16.6327    6.9723    0.0000 C   0  0
   15.9057    7.3877    0.0000 C   0  0
   15.1787    6.9723    0.0000 C   0  0
   14.4516    7.3877    0.0000 C   0  0
   13.7246    6.9723    0.0000 C   0  0
   12.9975    7.3877    0.0000 C   0  0
   12.2705    6.9723    0.0000 C   0  0
   11.5434    7.3877    0.0000 C   0  0
   10.8164    7.3877    0.0000 C   0  0
   10.0893    6.9723    0.0000 C   0  0
    9.3623    7.3877    0.0000 C   0  0
    8.6352    6.9723    0.0000 C   0  0
    7.9082    7.3877    0.0000 C   0  0
    7.1811    6.9723    0.0000 C   0  0
    6.4541    7.3877    0.0000 C   0  0
    5.7270    6.9723    0.0000 C   0  0
    5.0000    7.3877    0.0000 C   0  0
   23.0106   10.0595    0.0000 C   0  0
   22.2835    9.6431    0.0000 C   0  0
   21.5565   10.0595    0.0000 C   0  0
   20.8294    9.6431    0.0000 C   0  0
   20.1024   10.0595    0.0000 C   0  0
   19.3753   10.0595    0.0000 C   0  0
   18.6483    9.6431    0.0000 C   0  0
   17.9212   10.0595    0.0000 C   0  0
   17.1942   10.0595    0.0000 C   0  0
   16.4671    9.6431    0.0000 C   0  0
   15.7401   10.0595    0.0000 C   0  0
   15.0131   10.0595    0.0000 C   0  0
   14.2860    9.6431    0.0000 C   0  0
   13.5590   10.0595    0.0000 C   0  0
   12.8319   10.0595    0.0000 C   0  0
   12.1049    9.6431    0.0000 C   0  0
   11.3778   10.0595    0.0000 C   0  0
   10.6508   10.0595    0.0000 C   0  0
    9.9237    9.6431    0.0000 C   0  0
    9.1967   10.0595    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012564

> <Synonyms>
LMGL03012564

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012564

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25243

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2458    7.4006    0.0000 C   0  0
   22.5203    6.9829    0.0000 C   0  0  1  0  0  0
   21.7951    7.4006    0.0000 C   0  0
   21.0697    6.9829    0.0000 O   0  0
   20.3445    7.4006    0.0000 C   0  0
   20.3445    8.2389    0.0000 O   0  0
   22.1011    6.2577    0.0000 O   0  0
   21.3759    5.8385    0.0000 C   0  0
   21.3759    5.0000    0.0000 O   0  0
   20.6507    6.2577    0.0000 C   0  0
   19.6192    6.9829    0.0000 C   0  0
   23.2458    8.2382    0.0000 O   0  0
   23.8380    8.8305    0.0000 C   0  0
   23.8380    9.6680    0.0000 C   0  0
   24.5634    8.4116    0.0000 O   0  0
   19.9198    5.8385    0.0000 C   0  0
   19.1889    6.2577    0.0000 C   0  0
   18.4579    5.8385    0.0000 C   0  0
   17.7269    6.2577    0.0000 C   0  0
   16.9960    5.8385    0.0000 C   0  0
   16.2650    6.2577    0.0000 C   0  0
   15.5340    5.8385    0.0000 C   0  0
   14.8031    6.2577    0.0000 C   0  0
   14.0721    6.2577    0.0000 C   0  0
   13.3411    5.8385    0.0000 C   0  0
   12.6102    6.2577    0.0000 C   0  0
   11.8792    6.2577    0.0000 C   0  0
   11.1482    5.8385    0.0000 C   0  0
   10.4173    6.2577    0.0000 C   0  0
    9.6863    6.2577    0.0000 C   0  0
    8.9553    5.8385    0.0000 C   0  0
    8.2244    6.2577    0.0000 C   0  0
    7.4934    5.8385    0.0000 C   0  0
    6.7624    6.2577    0.0000 C   0  0
    6.0315    5.8385    0.0000 C   0  0
   18.8883    7.4006    0.0000 C   0  0
   18.1574    6.9829    0.0000 C   0  0
   17.4264    7.4006    0.0000 C   0  0
   16.6954    6.9829    0.0000 C   0  0
   15.9645    7.4006    0.0000 C   0  0
   15.2335    6.9829    0.0000 C   0  0
   14.5026    7.4006    0.0000 C   0  0
   13.7716    6.9829    0.0000 C   0  0
   13.0406    6.9829    0.0000 C   0  0
   12.3097    7.4006    0.0000 C   0  0
   11.5787    6.9829    0.0000 C   0  0
   10.8477    6.9829    0.0000 C   0  0
   10.1168    7.4006    0.0000 C   0  0
    9.3858    6.9829    0.0000 C   0  0
    8.6548    6.9829    0.0000 C   0  0
    7.9239    7.4006    0.0000 C   0  0
    7.1929    6.9829    0.0000 C   0  0
    6.4619    7.4006    0.0000 C   0  0
    5.7310    6.9829    0.0000 C   0  0
    5.0000    7.4006    0.0000 C   0  0
   23.1076   10.0868    0.0000 C   0  0
   22.3767    9.6681    0.0000 C   0  0
   21.6457   10.0868    0.0000 C   0  0
   20.9147    9.6681    0.0000 C   0  0
   20.1838   10.0868    0.0000 C   0  0
   19.4528   10.0868    0.0000 C   0  0
   18.7218    9.6681    0.0000 C   0  0
   17.9909   10.0868    0.0000 C   0  0
   17.2599   10.0868    0.0000 C   0  0
   16.5289    9.6681    0.0000 C   0  0
   15.7980   10.0868    0.0000 C   0  0
   15.0670   10.0868    0.0000 C   0  0
   14.3361    9.6681    0.0000 C   0  0
   13.6051   10.0868    0.0000 C   0  0
   12.8741   10.0868    0.0000 C   0  0
   12.1432    9.6681    0.0000 C   0  0
   11.4122   10.0868    0.0000 C   0  0
   10.6812   10.0868    0.0000 C   0  0
    9.9503    9.6681    0.0000 C   0  0
    9.2193   10.0868    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012565

> <Synonyms>
LMGL03012565

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012565

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25244

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3850    7.4244    0.0000 C   0  0
   21.6523    7.0026    0.0000 C   0  0  1  0  0  0
   20.9199    7.4244    0.0000 C   0  0
   20.1872    7.0026    0.0000 O   0  0
   19.4549    7.4244    0.0000 C   0  0
   19.4549    8.2710    0.0000 O   0  0
   21.2289    6.2701    0.0000 O   0  0
   20.4965    5.8468    0.0000 C   0  0
   20.4965    5.0000    0.0000 O   0  0
   19.7641    6.2701    0.0000 C   0  0
   18.7224    7.0026    0.0000 C   0  0
   22.3850    8.2703    0.0000 O   0  0
   22.9830    8.8684    0.0000 C   0  0
   22.9830    9.7143    0.0000 C   0  0
   23.7156    8.4454    0.0000 O   0  0
   19.0260    5.8468    0.0000 C   0  0
   18.2878    6.2701    0.0000 C   0  0
   17.5496    6.2701    0.0000 C   0  0
   16.8114    5.8468    0.0000 C   0  0
   16.0732    6.2701    0.0000 C   0  0
   15.3349    6.2701    0.0000 C   0  0
   14.5967    5.8468    0.0000 C   0  0
   13.8585    6.2701    0.0000 C   0  0
   13.1203    6.2701    0.0000 C   0  0
   12.3821    5.8468    0.0000 C   0  0
   11.6439    6.2701    0.0000 C   0  0
   10.9057    6.2701    0.0000 C   0  0
   10.1675    5.8468    0.0000 C   0  0
    9.4293    6.2701    0.0000 C   0  0
    8.6911    6.2701    0.0000 C   0  0
    7.9528    5.8468    0.0000 C   0  0
    7.2146    6.2701    0.0000 C   0  0
    6.4764    6.2701    0.0000 C   0  0
    5.7382    5.8468    0.0000 C   0  0
    5.0000    6.2701    0.0000 C   0  0
   17.9843    7.4244    0.0000 C   0  0
   17.2461    7.0026    0.0000 C   0  0
   16.5079    7.4244    0.0000 C   0  0
   15.7697    7.4244    0.0000 C   0  0
   15.0315    7.0026    0.0000 C   0  0
   14.2933    7.4244    0.0000 C   0  0
   13.5550    7.4244    0.0000 C   0  0
   12.8168    7.0026    0.0000 C   0  0
   12.0786    7.4244    0.0000 C   0  0
   11.3404    7.4244    0.0000 C   0  0
   10.6022    7.0026    0.0000 C   0  0
    9.8640    7.4244    0.0000 C   0  0
    9.1258    7.4244    0.0000 C   0  0
    8.3876    7.0026    0.0000 C   0  0
    7.6494    7.4244    0.0000 C   0  0
    6.9111    7.0026    0.0000 C   0  0
    6.1729    7.4244    0.0000 C   0  0
    5.4347    7.0026    0.0000 C   0  0
   22.2454   10.1372    0.0000 C   0  0
   21.5072    9.7144    0.0000 C   0  0
   20.7690    9.7144    0.0000 C   0  0
   20.0308   10.1372    0.0000 C   0  0
   19.2926    9.7144    0.0000 C   0  0
   18.5544    9.7144    0.0000 C   0  0
   17.8162   10.1372    0.0000 C   0  0
   17.0779    9.7144    0.0000 C   0  0
   16.3397    9.7144    0.0000 C   0  0
   15.6015   10.1372    0.0000 C   0  0
   14.8633    9.7144    0.0000 C   0  0
   14.1251    9.7144    0.0000 C   0  0
   13.3869   10.1372    0.0000 C   0  0
   12.6487    9.7144    0.0000 C   0  0
   11.9105    9.7144    0.0000 C   0  0
   11.1723   10.1372    0.0000 C   0  0
   10.4340    9.7144    0.0000 C   0  0
    9.6958    9.7144    0.0000 C   0  0
    8.9576   10.1372    0.0000 C   0  0
    8.2194    9.7144    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012566

> <Synonyms>
LMGL03012566

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012566

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25245

> <Molecular_Formula>
C67H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.73634

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.3847    7.4244    0.0000 C   0  0
   21.6521    7.0026    0.0000 C   0  0  1  0  0  0
   20.9197    7.4244    0.0000 C   0  0
   20.1871    7.0026    0.0000 O   0  0
   19.4547    7.4244    0.0000 C   0  0
   19.4547    8.2709    0.0000 O   0  0
   21.2287    6.2701    0.0000 O   0  0
   20.4963    5.8468    0.0000 C   0  0
   20.4963    5.0000    0.0000 O   0  0
   19.7639    6.2701    0.0000 C   0  0
   18.7222    7.0026    0.0000 C   0  0
   22.3847    8.2702    0.0000 O   0  0
   22.9828    8.8684    0.0000 C   0  0
   22.9828    9.7142    0.0000 C   0  0
   23.7153    8.4453    0.0000 O   0  0
   19.0258    5.8468    0.0000 C   0  0
   18.2876    6.2701    0.0000 C   0  0
   17.5494    5.8468    0.0000 C   0  0
   16.8112    6.2701    0.0000 C   0  0
   16.0730    5.8468    0.0000 C   0  0
   15.3348    5.8468    0.0000 C   0  0
   14.5966    6.2701    0.0000 C   0  0
   13.8584    5.8468    0.0000 C   0  0
   13.1202    5.8468    0.0000 C   0  0
   12.3820    6.2701    0.0000 C   0  0
   11.6438    5.8468    0.0000 C   0  0
   10.9056    5.8468    0.0000 C   0  0
   10.1674    6.2701    0.0000 C   0  0
    9.4292    5.8468    0.0000 C   0  0
    8.6910    5.8468    0.0000 C   0  0
    7.9528    6.2701    0.0000 C   0  0
    7.2146    5.8468    0.0000 C   0  0
    6.4764    5.8468    0.0000 C   0  0
    5.7382    6.2701    0.0000 C   0  0
    5.0000    5.8468    0.0000 C   0  0
   17.9841    7.4244    0.0000 C   0  0
   17.2459    7.0026    0.0000 C   0  0
   16.5077    7.4244    0.0000 C   0  0
   15.7695    7.4244    0.0000 C   0  0
   15.0313    7.0026    0.0000 C   0  0
   14.2931    7.4244    0.0000 C   0  0
   13.5549    7.4244    0.0000 C   0  0
   12.8167    7.0026    0.0000 C   0  0
   12.0785    7.4244    0.0000 C   0  0
   11.3403    7.4244    0.0000 C   0  0
   10.6021    7.0026    0.0000 C   0  0
    9.8639    7.4244    0.0000 C   0  0
    9.1257    7.4244    0.0000 C   0  0
    8.3875    7.0026    0.0000 C   0  0
    7.6493    7.4244    0.0000 C   0  0
    6.9111    7.4244    0.0000 C   0  0
    6.1729    7.0026    0.0000 C   0  0
    5.4347    7.4244    0.0000 C   0  0
   22.2452   10.1372    0.0000 C   0  0
   21.5070    9.7143    0.0000 C   0  0
   20.7688    9.7143    0.0000 C   0  0
   20.0306   10.1372    0.0000 C   0  0
   19.2924    9.7143    0.0000 C   0  0
   18.5542    9.7143    0.0000 C   0  0
   17.8160   10.1372    0.0000 C   0  0
   17.0778    9.7143    0.0000 C   0  0
   16.3396    9.7143    0.0000 C   0  0
   15.6014   10.1372    0.0000 C   0  0
   14.8632    9.7143    0.0000 C   0  0
   14.1250    9.7143    0.0000 C   0  0
   13.3868   10.1372    0.0000 C   0  0
   12.6486    9.7143    0.0000 C   0  0
   11.9104    9.7143    0.0000 C   0  0
   11.1722   10.1372    0.0000 C   0  0
   10.4340    9.7143    0.0000 C   0  0
    9.6958    9.7143    0.0000 C   0  0
    8.9576   10.1372    0.0000 C   0  0
    8.2194    9.7143    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012567

> <Synonyms>
LMGL03012567

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012567

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25246

> <Molecular_Formula>
C67H98O6

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.73634

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.4883    7.3970    0.0000 C   0  0
   21.7639    6.9799    0.0000 C   0  0  1  0  0  0
   21.0398    7.3970    0.0000 C   0  0
   20.3154    6.9799    0.0000 O   0  0
   19.5913    7.3970    0.0000 C   0  0
   19.5913    8.2340    0.0000 O   0  0
   21.3453    6.2558    0.0000 O   0  0
   20.6212    5.8372    0.0000 C   0  0
   20.6212    5.0000    0.0000 O   0  0
   19.8971    6.2558    0.0000 C   0  0
   18.8672    6.9799    0.0000 C   0  0
   22.4883    8.2333    0.0000 O   0  0
   23.0796    8.8246    0.0000 C   0  0
   23.0796    9.6609    0.0000 C   0  0
   23.8038    8.4064    0.0000 O   0  0
   19.1673    5.8372    0.0000 C   0  0
   18.4375    6.2558    0.0000 C   0  0
   17.7076    5.8372    0.0000 C   0  0
   16.9778    6.2558    0.0000 C   0  0
   16.2479    5.8372    0.0000 C   0  0
   15.5180    5.8372    0.0000 C   0  0
   14.7882    6.2558    0.0000 C   0  0
   14.0583    5.8372    0.0000 C   0  0
   13.3285    5.8372    0.0000 C   0  0
   12.5986    6.2558    0.0000 C   0  0
   11.8688    5.8372    0.0000 C   0  0
   11.1389    5.8372    0.0000 C   0  0
   10.4090    6.2558    0.0000 C   0  0
    9.6792    5.8372    0.0000 C   0  0
    8.9493    5.8372    0.0000 C   0  0
    8.2195    6.2558    0.0000 C   0  0
    7.4896    5.8372    0.0000 C   0  0
    6.7598    6.2558    0.0000 C   0  0
    6.0299    5.8372    0.0000 C   0  0
    5.3001    6.2558    0.0000 C   0  0
   18.1374    7.3970    0.0000 C   0  0
   17.4076    6.9799    0.0000 C   0  0
   16.6777    7.3970    0.0000 C   0  0
   15.9478    6.9799    0.0000 C   0  0
   15.2180    7.3970    0.0000 C   0  0
   14.4881    6.9799    0.0000 C   0  0
   13.7583    7.3970    0.0000 C   0  0
   13.0284    6.9799    0.0000 C   0  0
   12.2986    7.3970    0.0000 C   0  0
   11.5687    6.9799    0.0000 C   0  0
   10.8389    7.3970    0.0000 C   0  0
   10.1090    6.9799    0.0000 C   0  0
    9.3791    7.3970    0.0000 C   0  0
    8.6493    6.9799    0.0000 C   0  0
    7.9194    7.3970    0.0000 C   0  0
    7.1896    6.9799    0.0000 C   0  0
    6.4597    7.3970    0.0000 C   0  0
    5.7299    6.9799    0.0000 C   0  0
    5.0000    7.3970    0.0000 C   0  0
   22.3503   10.0791    0.0000 C   0  0
   21.6204    9.6610    0.0000 C   0  0
   20.8906    9.6610    0.0000 C   0  0
   20.1607   10.0791    0.0000 C   0  0
   19.4309    9.6610    0.0000 C   0  0
   18.7010    9.6610    0.0000 C   0  0
   17.9712   10.0791    0.0000 C   0  0
   17.2413    9.6610    0.0000 C   0  0
   16.5115    9.6610    0.0000 C   0  0
   15.7816   10.0791    0.0000 C   0  0
   15.0517    9.6610    0.0000 C   0  0
   14.3219    9.6610    0.0000 C   0  0
   13.5920   10.0791    0.0000 C   0  0
   12.8622    9.6610    0.0000 C   0  0
   12.1323    9.6610    0.0000 C   0  0
   11.4025   10.0791    0.0000 C   0  0
   10.6726    9.6610    0.0000 C   0  0
    9.9427    9.6610    0.0000 C   0  0
    9.2129   10.0791    0.0000 C   0  0
    8.4830    9.6610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012568

> <Synonyms>
LMGL03012568

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012568

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25247

> <Molecular_Formula>
C68H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1481    7.3878    0.0000 C   0  0
   22.4265    6.9723    0.0000 C   0  0  1  0  0  0
   21.7052    7.3878    0.0000 C   0  0
   20.9836    6.9723    0.0000 O   0  0
   20.2624    7.3878    0.0000 C   0  0
   20.2624    8.2215    0.0000 O   0  0
   22.0096    6.2509    0.0000 O   0  0
   21.2882    5.8340    0.0000 C   0  0
   21.2882    5.0000    0.0000 O   0  0
   20.5669    6.2509    0.0000 C   0  0
   19.5410    6.9723    0.0000 C   0  0
   23.1481    8.2208    0.0000 O   0  0
   23.7372    8.8100    0.0000 C   0  0
   23.7372    9.6430    0.0000 C   0  0
   24.4587    8.3933    0.0000 O   0  0
   19.8400    5.8340    0.0000 C   0  0
   19.1129    6.2509    0.0000 C   0  0
   18.3858    5.8340    0.0000 C   0  0
   17.6588    6.2509    0.0000 C   0  0
   16.9317    5.8340    0.0000 C   0  0
   16.2047    6.2509    0.0000 C   0  0
   15.4776    5.8340    0.0000 C   0  0
   14.7506    6.2509    0.0000 C   0  0
   14.0235    5.8340    0.0000 C   0  0
   13.2965    6.2509    0.0000 C   0  0
   12.5694    5.8340    0.0000 C   0  0
   11.8424    5.8340    0.0000 C   0  0
   11.1153    6.2509    0.0000 C   0  0
   10.3883    5.8340    0.0000 C   0  0
    9.6612    5.8340    0.0000 C   0  0
    8.9342    6.2509    0.0000 C   0  0
    8.2071    5.8340    0.0000 C   0  0
    7.4801    6.2509    0.0000 C   0  0
    6.7530    5.8340    0.0000 C   0  0
    6.0260    6.2509    0.0000 C   0  0
   18.8140    7.3878    0.0000 C   0  0
   18.0869    6.9723    0.0000 C   0  0
   17.3599    7.3878    0.0000 C   0  0
   16.6328    6.9723    0.0000 C   0  0
   15.9058    7.3878    0.0000 C   0  0
   15.1787    6.9723    0.0000 C   0  0
   14.4517    7.3878    0.0000 C   0  0
   13.7246    6.9723    0.0000 C   0  0
   12.9976    7.3878    0.0000 C   0  0
   12.2705    6.9723    0.0000 C   0  0
   11.5435    7.3878    0.0000 C   0  0
   10.8164    6.9723    0.0000 C   0  0
   10.0894    7.3878    0.0000 C   0  0
    9.3623    6.9723    0.0000 C   0  0
    8.6353    7.3878    0.0000 C   0  0
    7.9082    6.9723    0.0000 C   0  0
    7.1812    7.3878    0.0000 C   0  0
    6.4541    6.9723    0.0000 C   0  0
    5.7271    7.3878    0.0000 C   0  0
    5.0000    6.9723    0.0000 C   0  0
   23.0107   10.0596    0.0000 C   0  0
   22.2837    9.6431    0.0000 C   0  0
   21.5566    9.6431    0.0000 C   0  0
   20.8296   10.0596    0.0000 C   0  0
   20.1025    9.6431    0.0000 C   0  0
   19.3754    9.6431    0.0000 C   0  0
   18.6484   10.0596    0.0000 C   0  0
   17.9213    9.6431    0.0000 C   0  0
   17.1943    9.6431    0.0000 C   0  0
   16.4672   10.0596    0.0000 C   0  0
   15.7402    9.6431    0.0000 C   0  0
   15.0131    9.6431    0.0000 C   0  0
   14.2861   10.0596    0.0000 C   0  0
   13.5590    9.6431    0.0000 C   0  0
   12.8320    9.6431    0.0000 C   0  0
   12.1049   10.0596    0.0000 C   0  0
   11.3779    9.6431    0.0000 C   0  0
   10.6508    9.6431    0.0000 C   0  0
    9.9238   10.0596    0.0000 C   0  0
    9.1967    9.6431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012569

> <Synonyms>
LMGL03012569

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012569

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25248

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2133    7.3963    0.0000 C   0  0
   22.4891    6.9794    0.0000 C   0  0  1  0  0  0
   21.7652    7.3963    0.0000 C   0  0
   21.0410    6.9794    0.0000 O   0  0
   20.3172    7.3963    0.0000 C   0  0
   20.3172    8.2331    0.0000 O   0  0
   22.0707    6.2554    0.0000 O   0  0
   21.3467    5.8370    0.0000 C   0  0
   21.3467    5.0000    0.0000 O   0  0
   20.6228    6.2554    0.0000 C   0  0
   19.5932    6.9794    0.0000 C   0  0
   23.2133    8.2324    0.0000 O   0  0
   23.8044    8.8236    0.0000 C   0  0
   23.8044    9.6597    0.0000 C   0  0
   24.5285    8.4055    0.0000 O   0  0
   19.8932    5.8370    0.0000 C   0  0
   19.1636    6.2554    0.0000 C   0  0
   18.4339    5.8370    0.0000 C   0  0
   17.7043    6.2554    0.0000 C   0  0
   16.9746    5.8370    0.0000 C   0  0
   16.2449    6.2554    0.0000 C   0  0
   15.5153    5.8370    0.0000 C   0  0
   14.7856    6.2554    0.0000 C   0  0
   14.0559    6.2554    0.0000 C   0  0
   13.3263    5.8370    0.0000 C   0  0
   12.5966    6.2554    0.0000 C   0  0
   11.8669    6.2554    0.0000 C   0  0
   11.1373    5.8370    0.0000 C   0  0
   10.4076    6.2554    0.0000 C   0  0
    9.6780    6.2554    0.0000 C   0  0
    8.9483    5.8370    0.0000 C   0  0
    8.2186    6.2554    0.0000 C   0  0
    7.4890    5.8370    0.0000 C   0  0
    6.7593    6.2554    0.0000 C   0  0
    6.0296    5.8370    0.0000 C   0  0
   18.8636    7.3963    0.0000 C   0  0
   18.1339    6.9794    0.0000 C   0  0
   17.4043    7.3963    0.0000 C   0  0
   16.6746    6.9794    0.0000 C   0  0
   15.9450    7.3963    0.0000 C   0  0
   15.2153    6.9794    0.0000 C   0  0
   14.4856    7.3963    0.0000 C   0  0
   13.7560    6.9794    0.0000 C   0  0
   13.0263    7.3963    0.0000 C   0  0
   12.2966    6.9794    0.0000 C   0  0
   11.5670    7.3963    0.0000 C   0  0
   10.8373    7.3963    0.0000 C   0  0
   10.1076    6.9794    0.0000 C   0  0
    9.3780    7.3963    0.0000 C   0  0
    8.6483    6.9794    0.0000 C   0  0
    7.9187    7.3963    0.0000 C   0  0
    7.1890    6.9794    0.0000 C   0  0
    6.4593    7.3963    0.0000 C   0  0
    5.7297    6.9794    0.0000 C   0  0
    5.0000    7.3963    0.0000 C   0  0
   23.0754   10.0777    0.0000 C   0  0
   22.3457    9.6598    0.0000 C   0  0
   21.6161    9.6598    0.0000 C   0  0
   20.8864   10.0777    0.0000 C   0  0
   20.1567    9.6598    0.0000 C   0  0
   19.4271    9.6598    0.0000 C   0  0
   18.6974   10.0777    0.0000 C   0  0
   17.9677    9.6598    0.0000 C   0  0
   17.2381    9.6598    0.0000 C   0  0
   16.5084   10.0777    0.0000 C   0  0
   15.7787    9.6598    0.0000 C   0  0
   15.0491    9.6598    0.0000 C   0  0
   14.3194   10.0777    0.0000 C   0  0
   13.5898    9.6598    0.0000 C   0  0
   12.8601    9.6598    0.0000 C   0  0
   12.1304   10.0777    0.0000 C   0  0
   11.4008    9.6598    0.0000 C   0  0
   10.6711    9.6598    0.0000 C   0  0
    9.9414   10.0777    0.0000 C   0  0
    9.2118    9.6598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012570

> <Synonyms>
LMGL03012570

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012570

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25249

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2459    7.4006    0.0000 C   0  0
   22.5204    6.9830    0.0000 C   0  0  1  0  0  0
   21.7952    7.4006    0.0000 C   0  0
   21.0697    6.9830    0.0000 O   0  0
   20.3445    7.4006    0.0000 C   0  0
   20.3445    8.2389    0.0000 O   0  0
   22.1012    6.2577    0.0000 O   0  0
   21.3759    5.8385    0.0000 C   0  0
   21.3759    5.0000    0.0000 O   0  0
   20.6507    6.2577    0.0000 C   0  0
   19.6193    6.9830    0.0000 C   0  0
   23.2459    8.2382    0.0000 O   0  0
   23.8381    8.8305    0.0000 C   0  0
   23.8381    9.6680    0.0000 C   0  0
   24.5635    8.4116    0.0000 O   0  0
   19.9199    5.8385    0.0000 C   0  0
   19.1889    6.2577    0.0000 C   0  0
   18.4579    5.8385    0.0000 C   0  0
   17.7270    6.2577    0.0000 C   0  0
   16.9960    5.8385    0.0000 C   0  0
   16.2650    5.8385    0.0000 C   0  0
   15.5341    6.2577    0.0000 C   0  0
   14.8031    5.8385    0.0000 C   0  0
   14.0721    5.8385    0.0000 C   0  0
   13.3412    6.2577    0.0000 C   0  0
   12.6102    5.8385    0.0000 C   0  0
   11.8792    5.8385    0.0000 C   0  0
   11.1483    6.2577    0.0000 C   0  0
   10.4173    5.8385    0.0000 C   0  0
    9.6863    5.8385    0.0000 C   0  0
    8.9554    6.2577    0.0000 C   0  0
    8.2244    5.8385    0.0000 C   0  0
    7.4934    6.2577    0.0000 C   0  0
    6.7624    5.8385    0.0000 C   0  0
    6.0315    6.2577    0.0000 C   0  0
   18.8884    7.4006    0.0000 C   0  0
   18.1574    6.9830    0.0000 C   0  0
   17.4265    7.4006    0.0000 C   0  0
   16.6955    6.9830    0.0000 C   0  0
   15.9645    7.4006    0.0000 C   0  0
   15.2336    6.9830    0.0000 C   0  0
   14.5026    7.4006    0.0000 C   0  0
   13.7716    6.9830    0.0000 C   0  0
   13.0407    6.9830    0.0000 C   0  0
   12.3097    7.4006    0.0000 C   0  0
   11.5787    6.9830    0.0000 C   0  0
   10.8477    6.9830    0.0000 C   0  0
   10.1168    7.4006    0.0000 C   0  0
    9.3858    6.9830    0.0000 C   0  0
    8.6548    6.9830    0.0000 C   0  0
    7.9239    7.4006    0.0000 C   0  0
    7.1929    6.9830    0.0000 C   0  0
    6.4619    7.4006    0.0000 C   0  0
    5.7310    6.9830    0.0000 C   0  0
    5.0000    7.4006    0.0000 C   0  0
   23.1077   10.0868    0.0000 C   0  0
   22.3767    9.6681    0.0000 C   0  0
   21.6458   10.0868    0.0000 C   0  0
   20.9148    9.6681    0.0000 C   0  0
   20.1838   10.0868    0.0000 C   0  0
   19.4529   10.0868    0.0000 C   0  0
   18.7219    9.6681    0.0000 C   0  0
   17.9909   10.0868    0.0000 C   0  0
   17.2600   10.0868    0.0000 C   0  0
   16.5290    9.6681    0.0000 C   0  0
   15.7980   10.0868    0.0000 C   0  0
   15.0671   10.0868    0.0000 C   0  0
   14.3361    9.6681    0.0000 C   0  0
   13.6051   10.0868    0.0000 C   0  0
   12.8742   10.0868    0.0000 C   0  0
   12.1432    9.6681    0.0000 C   0  0
   11.4122   10.0868    0.0000 C   0  0
   10.6812    9.6681    0.0000 C   0  0
    9.9503   10.0868    0.0000 C   0  0
    9.2193    9.6681    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012571

> <Synonyms>
LMGL03012571

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012571

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25250

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1479    7.3877    0.0000 C   0  0
   22.4263    6.9723    0.0000 C   0  0  1  0  0  0
   21.7050    7.3877    0.0000 C   0  0
   20.9834    6.9723    0.0000 O   0  0
   20.2621    7.3877    0.0000 C   0  0
   20.2621    8.2215    0.0000 O   0  0
   22.0093    6.2509    0.0000 O   0  0
   21.2879    5.8340    0.0000 C   0  0
   21.2879    5.0000    0.0000 O   0  0
   20.5667    6.2509    0.0000 C   0  0
   19.5407    6.9723    0.0000 C   0  0
   23.1479    8.2208    0.0000 O   0  0
   23.7369    8.8099    0.0000 C   0  0
   23.7369    9.6430    0.0000 C   0  0
   24.4583    8.3933    0.0000 O   0  0
   19.8397    5.8340    0.0000 C   0  0
   19.1127    6.2509    0.0000 C   0  0
   18.3856    5.8340    0.0000 C   0  0
   17.6586    6.2509    0.0000 C   0  0
   16.9315    5.8340    0.0000 C   0  0
   16.2045    6.2509    0.0000 C   0  0
   15.4775    5.8340    0.0000 C   0  0
   14.7504    6.2509    0.0000 C   0  0
   14.0234    5.8340    0.0000 C   0  0
   13.2963    6.2509    0.0000 C   0  0
   12.5693    5.8340    0.0000 C   0  0
   11.8423    5.8340    0.0000 C   0  0
   11.1152    6.2509    0.0000 C   0  0
   10.3882    5.8340    0.0000 C   0  0
    9.6611    5.8340    0.0000 C   0  0
    8.9341    6.2509    0.0000 C   0  0
    8.2071    5.8340    0.0000 C   0  0
    7.4800    6.2509    0.0000 C   0  0
    6.7530    5.8340    0.0000 C   0  0
    6.0259    6.2509    0.0000 C   0  0
   18.8138    7.3877    0.0000 C   0  0
   18.0867    6.9723    0.0000 C   0  0
   17.3597    7.3877    0.0000 C   0  0
   16.6327    6.9723    0.0000 C   0  0
   15.9056    7.3877    0.0000 C   0  0
   15.1786    6.9723    0.0000 C   0  0
   14.4515    7.3877    0.0000 C   0  0
   13.7245    6.9723    0.0000 C   0  0
   12.9974    7.3877    0.0000 C   0  0
   12.2704    6.9723    0.0000 C   0  0
   11.5434    7.3877    0.0000 C   0  0
   10.8163    7.3877    0.0000 C   0  0
   10.0893    6.9723    0.0000 C   0  0
    9.3622    7.3877    0.0000 C   0  0
    8.6352    7.3877    0.0000 C   0  0
    7.9082    6.9723    0.0000 C   0  0
    7.1811    7.3877    0.0000 C   0  0
    6.4541    6.9723    0.0000 C   0  0
    5.7270    7.3877    0.0000 C   0  0
    5.0000    6.9723    0.0000 C   0  0
   23.0104   10.0595    0.0000 C   0  0
   22.2834    9.6431    0.0000 C   0  0
   21.5563   10.0595    0.0000 C   0  0
   20.8293    9.6431    0.0000 C   0  0
   20.1023   10.0595    0.0000 C   0  0
   19.3752   10.0595    0.0000 C   0  0
   18.6482    9.6431    0.0000 C   0  0
   17.9211   10.0595    0.0000 C   0  0
   17.1941   10.0595    0.0000 C   0  0
   16.4671    9.6431    0.0000 C   0  0
   15.7400   10.0595    0.0000 C   0  0
   15.0130   10.0595    0.0000 C   0  0
   14.2859    9.6431    0.0000 C   0  0
   13.5589   10.0595    0.0000 C   0  0
   12.8318   10.0595    0.0000 C   0  0
   12.1048    9.6431    0.0000 C   0  0
   11.3778   10.0595    0.0000 C   0  0
   10.6507    9.6431    0.0000 C   0  0
    9.9237   10.0595    0.0000 C   0  0
    9.1966    9.6431    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012572

> <Synonyms>
LMGL03012572

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012572

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25251

> <Molecular_Formula>
C69H118O6

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1042.89284

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2136    7.3964    0.0000 C   0  0
   22.4894    6.9794    0.0000 C   0  0  1  0  0  0
   21.7655    7.3964    0.0000 C   0  0
   21.0413    6.9794    0.0000 O   0  0
   20.3174    7.3964    0.0000 C   0  0
   20.3174    8.2332    0.0000 O   0  0
   22.0710    6.2554    0.0000 O   0  0
   21.3470    5.8370    0.0000 C   0  0
   21.3470    5.0000    0.0000 O   0  0
   20.6231    6.2554    0.0000 C   0  0
   19.5934    6.9794    0.0000 C   0  0
   23.2136    8.2325    0.0000 O   0  0
   23.8047    8.8237    0.0000 C   0  0
   23.8047    9.6598    0.0000 C   0  0
   24.5288    8.4056    0.0000 O   0  0
   19.8935    5.8370    0.0000 C   0  0
   19.1638    6.2554    0.0000 C   0  0
   18.4341    5.8370    0.0000 C   0  0
   17.7045    6.2554    0.0000 C   0  0
   16.9748    5.8370    0.0000 C   0  0
   16.2451    5.8370    0.0000 C   0  0
   15.5154    6.2554    0.0000 C   0  0
   14.7858    5.8370    0.0000 C   0  0
   14.0561    5.8370    0.0000 C   0  0
   13.3264    6.2554    0.0000 C   0  0
   12.5967    5.8370    0.0000 C   0  0
   11.8671    5.8370    0.0000 C   0  0
   11.1374    6.2554    0.0000 C   0  0
   10.4077    5.8370    0.0000 C   0  0
    9.6780    5.8370    0.0000 C   0  0
    8.9484    6.2554    0.0000 C   0  0
    8.2187    5.8370    0.0000 C   0  0
    7.4890    5.8370    0.0000 C   0  0
    6.7593    6.2554    0.0000 C   0  0
    6.0297    5.8370    0.0000 C   0  0
   18.8638    7.3964    0.0000 C   0  0
   18.1342    6.9794    0.0000 C   0  0
   17.4045    7.3964    0.0000 C   0  0
   16.6748    6.9794    0.0000 C   0  0
   15.9451    7.3964    0.0000 C   0  0
   15.2155    6.9794    0.0000 C   0  0
   14.4858    7.3964    0.0000 C   0  0
   13.7561    6.9794    0.0000 C   0  0
   13.0264    7.3964    0.0000 C   0  0
   12.2968    6.9794    0.0000 C   0  0
   11.5671    7.3964    0.0000 C   0  0
   10.8374    6.9794    0.0000 C   0  0
   10.1077    7.3964    0.0000 C   0  0
    9.3781    6.9794    0.0000 C   0  0
    8.6484    7.3964    0.0000 C   0  0
    7.9187    6.9794    0.0000 C   0  0
    7.1890    7.3964    0.0000 C   0  0
    6.4594    6.9794    0.0000 C   0  0
    5.7297    7.3964    0.0000 C   0  0
    5.0000    6.9794    0.0000 C   0  0
   23.0757   10.0778    0.0000 C   0  0
   22.3460    9.6599    0.0000 C   0  0
   21.6163   10.0778    0.0000 C   0  0
   20.8867    9.6599    0.0000 C   0  0
   20.1570   10.0778    0.0000 C   0  0
   19.4273   10.0778    0.0000 C   0  0
   18.6976    9.6599    0.0000 C   0  0
   17.9680   10.0778    0.0000 C   0  0
   17.2383   10.0778    0.0000 C   0  0
   16.5086    9.6599    0.0000 C   0  0
   15.7789   10.0778    0.0000 C   0  0
   15.0492   10.0778    0.0000 C   0  0
   14.3196    9.6599    0.0000 C   0  0
   13.5899   10.0778    0.0000 C   0  0
   12.8602   10.0778    0.0000 C   0  0
   12.1305    9.6599    0.0000 C   0  0
   11.4009   10.0778    0.0000 C   0  0
   10.6712   10.0778    0.0000 C   0  0
    9.9415    9.6599    0.0000 C   0  0
    9.2118   10.0778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012573

> <Synonyms>
LMGL03012573

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012573

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25252

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2134    7.3963    0.0000 C   0  0
   22.4892    6.9794    0.0000 C   0  0  1  0  0  0
   21.7653    7.3963    0.0000 C   0  0
   21.0411    6.9794    0.0000 O   0  0
   20.3172    7.3963    0.0000 C   0  0
   20.3172    8.2331    0.0000 O   0  0
   22.0707    6.2554    0.0000 O   0  0
   21.3468    5.8370    0.0000 C   0  0
   21.3468    5.0000    0.0000 O   0  0
   20.6229    6.2554    0.0000 C   0  0
   19.5932    6.9794    0.0000 C   0  0
   23.2134    8.2324    0.0000 O   0  0
   23.8045    8.8237    0.0000 C   0  0
   23.8045    9.6597    0.0000 C   0  0
   24.5286    8.4055    0.0000 O   0  0
   19.8933    5.8370    0.0000 C   0  0
   19.1636    6.2554    0.0000 C   0  0
   18.4340    5.8370    0.0000 C   0  0
   17.7043    6.2554    0.0000 C   0  0
   16.9746    5.8370    0.0000 C   0  0
   16.2450    5.8370    0.0000 C   0  0
   15.5153    6.2554    0.0000 C   0  0
   14.7856    5.8370    0.0000 C   0  0
   14.0560    5.8370    0.0000 C   0  0
   13.3263    6.2554    0.0000 C   0  0
   12.5966    5.8370    0.0000 C   0  0
   11.8670    5.8370    0.0000 C   0  0
   11.1373    6.2554    0.0000 C   0  0
   10.4076    5.8370    0.0000 C   0  0
    9.6780    5.8370    0.0000 C   0  0
    8.9483    6.2554    0.0000 C   0  0
    8.2186    5.8370    0.0000 C   0  0
    7.4890    6.2554    0.0000 C   0  0
    6.7593    5.8370    0.0000 C   0  0
    6.0296    6.2554    0.0000 C   0  0
   18.8637    7.3963    0.0000 C   0  0
   18.1340    6.9794    0.0000 C   0  0
   17.4043    7.3963    0.0000 C   0  0
   16.6747    6.9794    0.0000 C   0  0
   15.9450    7.3963    0.0000 C   0  0
   15.2153    6.9794    0.0000 C   0  0
   14.4857    7.3963    0.0000 C   0  0
   13.7560    6.9794    0.0000 C   0  0
   13.0263    7.3963    0.0000 C   0  0
   12.2967    6.9794    0.0000 C   0  0
   11.5670    7.3963    0.0000 C   0  0
   10.8373    7.3963    0.0000 C   0  0
   10.1077    6.9794    0.0000 C   0  0
    9.3780    7.3963    0.0000 C   0  0
    8.6483    6.9794    0.0000 C   0  0
    7.9187    7.3963    0.0000 C   0  0
    7.1890    6.9794    0.0000 C   0  0
    6.4593    7.3963    0.0000 C   0  0
    5.7297    6.9794    0.0000 C   0  0
    5.0000    7.3963    0.0000 C   0  0
   23.0755   10.0778    0.0000 C   0  0
   22.3458    9.6598    0.0000 C   0  0
   21.6161   10.0778    0.0000 C   0  0
   20.8865    9.6598    0.0000 C   0  0
   20.1568   10.0778    0.0000 C   0  0
   19.4271   10.0778    0.0000 C   0  0
   18.6975    9.6598    0.0000 C   0  0
   17.9678   10.0778    0.0000 C   0  0
   17.2381   10.0778    0.0000 C   0  0
   16.5085    9.6598    0.0000 C   0  0
   15.7788   10.0778    0.0000 C   0  0
   15.0491   10.0778    0.0000 C   0  0
   14.3195    9.6598    0.0000 C   0  0
   13.5898   10.0778    0.0000 C   0  0
   12.8601   10.0778    0.0000 C   0  0
   12.1305    9.6598    0.0000 C   0  0
   11.4008   10.0778    0.0000 C   0  0
   10.6711   10.0778    0.0000 C   0  0
    9.9415    9.6598    0.0000 C   0  0
    9.2118   10.0778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012574

> <Synonyms>
LMGL03012574

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012574

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25253

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2129    7.3963    0.0000 C   0  0
   22.4888    6.9794    0.0000 C   0  0  1  0  0  0
   21.7649    7.3963    0.0000 C   0  0
   21.0407    6.9794    0.0000 O   0  0
   20.3168    7.3963    0.0000 C   0  0
   20.3168    8.2331    0.0000 O   0  0
   22.0703    6.2554    0.0000 O   0  0
   21.3464    5.8370    0.0000 C   0  0
   21.3464    5.0000    0.0000 O   0  0
   20.6225    6.2554    0.0000 C   0  0
   19.5929    6.9794    0.0000 C   0  0
   23.2129    8.2323    0.0000 O   0  0
   23.8041    8.8236    0.0000 C   0  0
   23.8041    9.6596    0.0000 C   0  0
   24.5281    8.4054    0.0000 O   0  0
   19.8929    5.8370    0.0000 C   0  0
   19.1633    6.2554    0.0000 C   0  0
   18.4336    5.8370    0.0000 C   0  0
   17.7040    6.2554    0.0000 C   0  0
   16.9743    5.8370    0.0000 C   0  0
   16.2447    6.2554    0.0000 C   0  0
   15.5150    5.8370    0.0000 C   0  0
   14.7854    6.2554    0.0000 C   0  0
   14.0557    5.8370    0.0000 C   0  0
   13.3261    6.2554    0.0000 C   0  0
   12.5965    5.8370    0.0000 C   0  0
   11.8668    5.8370    0.0000 C   0  0
   11.1372    6.2554    0.0000 C   0  0
   10.4075    5.8370    0.0000 C   0  0
    9.6779    5.8370    0.0000 C   0  0
    8.9482    6.2554    0.0000 C   0  0
    8.2186    5.8370    0.0000 C   0  0
    7.4889    6.2554    0.0000 C   0  0
    6.7593    5.8370    0.0000 C   0  0
    6.0296    6.2554    0.0000 C   0  0
   18.8633    7.3963    0.0000 C   0  0
   18.1337    6.9794    0.0000 C   0  0
   17.4040    7.3963    0.0000 C   0  0
   16.6744    6.9794    0.0000 C   0  0
   15.9447    7.3963    0.0000 C   0  0
   15.2151    6.9794    0.0000 C   0  0
   14.4854    7.3963    0.0000 C   0  0
   13.7558    6.9794    0.0000 C   0  0
   13.0261    6.9794    0.0000 C   0  0
   12.2965    7.3963    0.0000 C   0  0
   11.5668    6.9794    0.0000 C   0  0
   10.8372    6.9794    0.0000 C   0  0
   10.1075    7.3963    0.0000 C   0  0
    9.3779    6.9794    0.0000 C   0  0
    8.6482    6.9794    0.0000 C   0  0
    7.9186    7.3963    0.0000 C   0  0
    7.1889    6.9794    0.0000 C   0  0
    6.4593    7.3963    0.0000 C   0  0
    5.7296    6.9794    0.0000 C   0  0
    5.0000    7.3963    0.0000 C   0  0
   23.0750   10.0776    0.0000 C   0  0
   22.3454    9.6597    0.0000 C   0  0
   21.6157   10.0776    0.0000 C   0  0
   20.8861    9.6597    0.0000 C   0  0
   20.1564   10.0776    0.0000 C   0  0
   19.4268   10.0776    0.0000 C   0  0
   18.6971    9.6597    0.0000 C   0  0
   17.9675   10.0776    0.0000 C   0  0
   17.2378   10.0776    0.0000 C   0  0
   16.5082    9.6597    0.0000 C   0  0
   15.7785   10.0776    0.0000 C   0  0
   15.0489   10.0776    0.0000 C   0  0
   14.3192    9.6597    0.0000 C   0  0
   13.5896   10.0776    0.0000 C   0  0
   12.8599   10.0776    0.0000 C   0  0
   12.1303    9.6597    0.0000 C   0  0
   11.4006   10.0776    0.0000 C   0  0
   10.6710   10.0776    0.0000 C   0  0
    9.9413    9.6597    0.0000 C   0  0
    9.2117   10.0776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012575

> <Synonyms>
LMGL03012575

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012575

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25254

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
   22.4174    7.4289    0.0000 C   0  0
   21.6833    7.0063    0.0000 C   0  0  1  0  0  0
   20.9496    7.4289    0.0000 C   0  0
   20.2155    7.0063    0.0000 O   0  0
   19.4818    7.4289    0.0000 C   0  0
   19.4818    8.2771    0.0000 O   0  0
   21.2592    6.2725    0.0000 O   0  0
   20.5253    5.8484    0.0000 C   0  0
   20.5253    5.0000    0.0000 O   0  0
   19.7916    6.2725    0.0000 C   0  0
   18.7480    7.0063    0.0000 C   0  0
   22.4174    8.2764    0.0000 O   0  0
   23.0165    8.8756    0.0000 C   0  0
   23.0165    9.7231    0.0000 C   0  0
   23.7505    8.4518    0.0000 O   0  0
   19.0521    5.8484    0.0000 C   0  0
   18.3125    6.2725    0.0000 C   0  0
   17.5730    6.2725    0.0000 C   0  0
   16.8334    5.8484    0.0000 C   0  0
   16.0938    6.2725    0.0000 C   0  0
   15.3542    6.2725    0.0000 C   0  0
   14.6146    5.8484    0.0000 C   0  0
   13.8750    6.2725    0.0000 C   0  0
   13.1354    6.2725    0.0000 C   0  0
   12.3959    5.8484    0.0000 C   0  0
   11.6563    6.2725    0.0000 C   0  0
   10.9167    6.2725    0.0000 C   0  0
   10.1771    5.8484    0.0000 C   0  0
    9.4375    6.2725    0.0000 C   0  0
    8.6979    6.2725    0.0000 C   0  0
    7.9583    5.8484    0.0000 C   0  0
    7.2188    6.2725    0.0000 C   0  0
    6.4792    6.2725    0.0000 C   0  0
    5.7396    5.8484    0.0000 C   0  0
    5.0000    6.2725    0.0000 C   0  0
   18.0085    7.4289    0.0000 C   0  0
   17.2689    7.0063    0.0000 C   0  0
   16.5293    7.4289    0.0000 C   0  0
   15.7897    7.4289    0.0000 C   0  0
   15.0502    7.0063    0.0000 C   0  0
   14.3106    7.4289    0.0000 C   0  0
   13.5710    7.4289    0.0000 C   0  0
   12.8314    7.0063    0.0000 C   0  0
   12.0918    7.4289    0.0000 C   0  0
   11.3522    7.4289    0.0000 C   0  0
   10.6126    7.0063    0.0000 C   0  0
    9.8731    7.4289    0.0000 C   0  0
    9.1335    7.4289    0.0000 C   0  0
    8.3939    7.0063    0.0000 C   0  0
    7.6543    7.4289    0.0000 C   0  0
    6.9147    7.4289    0.0000 C   0  0
    6.1751    7.0063    0.0000 C   0  0
    5.4355    7.4289    0.0000 C   0  0
   22.2776   10.1468    0.0000 C   0  0
   21.5380    9.7232    0.0000 C   0  0
   20.7984    9.7232    0.0000 C   0  0
   20.0588   10.1468    0.0000 C   0  0
   19.3192    9.7232    0.0000 C   0  0
   18.5796    9.7232    0.0000 C   0  0
   17.8400   10.1468    0.0000 C   0  0
   17.1005    9.7232    0.0000 C   0  0
   16.3609    9.7232    0.0000 C   0  0
   15.6213   10.1468    0.0000 C   0  0
   14.8817    9.7232    0.0000 C   0  0
   14.1421    9.7232    0.0000 C   0  0
   13.4025   10.1468    0.0000 C   0  0
   12.6629    9.7232    0.0000 C   0  0
   11.9233    9.7232    0.0000 C   0  0
   11.1838   10.1468    0.0000 C   0  0
   10.4442    9.7232    0.0000 C   0  0
    9.7046    9.7232    0.0000 C   0  0
    8.9650   10.1468    0.0000 C   0  0
    8.2254    9.7232    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 14 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012576

> <Synonyms>
LMGL03012576

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012576

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25255

> <Molecular_Formula>
C67H96O6

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.72069

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.5203    7.4014    0.0000 C   0  0
   21.7946    6.9836    0.0000 C   0  0  1  0  0  0
   21.0692    7.4014    0.0000 C   0  0
   20.3434    6.9836    0.0000 O   0  0
   19.6180    7.4014    0.0000 C   0  0
   19.6180    8.2399    0.0000 O   0  0
   21.3752    6.2581    0.0000 O   0  0
   20.6497    5.8387    0.0000 C   0  0
   20.6497    5.0000    0.0000 O   0  0
   19.9243    6.2581    0.0000 C   0  0
   18.8925    6.9836    0.0000 C   0  0
   22.5203    8.2392    0.0000 O   0  0
   23.1126    8.8316    0.0000 C   0  0
   23.1126    9.6695    0.0000 C   0  0
   23.8382    8.4126    0.0000 O   0  0
   19.1932    5.8387    0.0000 C   0  0
   18.4621    6.2581    0.0000 C   0  0
   17.7309    5.8387    0.0000 C   0  0
   16.9997    6.2581    0.0000 C   0  0
   16.2685    5.8387    0.0000 C   0  0
   15.5373    5.8387    0.0000 C   0  0
   14.8061    6.2581    0.0000 C   0  0
   14.0749    5.8387    0.0000 C   0  0
   13.3437    5.8387    0.0000 C   0  0
   12.6125    6.2581    0.0000 C   0  0
   11.8813    5.8387    0.0000 C   0  0
   11.1501    5.8387    0.0000 C   0  0
   10.4189    6.2581    0.0000 C   0  0
    9.6878    5.8387    0.0000 C   0  0
    8.9566    5.8387    0.0000 C   0  0
    8.2254    6.2581    0.0000 C   0  0
    7.4942    5.8387    0.0000 C   0  0
    6.7630    5.8387    0.0000 C   0  0
    6.0318    6.2581    0.0000 C   0  0
    5.3006    5.8387    0.0000 C   0  0
   18.1614    7.4014    0.0000 C   0  0
   17.4303    6.9836    0.0000 C   0  0
   16.6991    7.4014    0.0000 C   0  0
   15.9679    6.9836    0.0000 C   0  0
   15.2367    7.4014    0.0000 C   0  0
   14.5055    6.9836    0.0000 C   0  0
   13.7743    7.4014    0.0000 C   0  0
   13.0431    6.9836    0.0000 C   0  0
   12.3119    7.4014    0.0000 C   0  0
   11.5807    6.9836    0.0000 C   0  0
   10.8495    7.4014    0.0000 C   0  0
   10.1183    6.9836    0.0000 C   0  0
    9.3872    7.4014    0.0000 C   0  0
    8.6560    6.9836    0.0000 C   0  0
    7.9248    7.4014    0.0000 C   0  0
    7.1936    6.9836    0.0000 C   0  0
    6.4624    7.4014    0.0000 C   0  0
    5.7312    6.9836    0.0000 C   0  0
    5.0000    7.4014    0.0000 C   0  0
   22.3821   10.0884    0.0000 C   0  0
   21.6509    9.6696    0.0000 C   0  0
   20.9197    9.6696    0.0000 C   0  0
   20.1885   10.0884    0.0000 C   0  0
   19.4573    9.6696    0.0000 C   0  0
   18.7261    9.6696    0.0000 C   0  0
   17.9949   10.0884    0.0000 C   0  0
   17.2637    9.6696    0.0000 C   0  0
   16.5325    9.6696    0.0000 C   0  0
   15.8013   10.0884    0.0000 C   0  0
   15.0701    9.6696    0.0000 C   0  0
   14.3389    9.6696    0.0000 C   0  0
   13.6078   10.0884    0.0000 C   0  0
   12.8766    9.6696    0.0000 C   0  0
   12.1454    9.6696    0.0000 C   0  0
   11.4142   10.0884    0.0000 C   0  0
   10.6830    9.6696    0.0000 C   0  0
    9.9518    9.6696    0.0000 C   0  0
    9.2206   10.0884    0.0000 C   0  0
    8.4894    9.6696    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012577

> <Synonyms>
LMGL03012577

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012577

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25256

> <Molecular_Formula>
C68H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2135    7.3964    0.0000 C   0  0
   22.4893    6.9794    0.0000 C   0  0  1  0  0  0
   21.7654    7.3964    0.0000 C   0  0
   21.0412    6.9794    0.0000 O   0  0
   20.3173    7.3964    0.0000 C   0  0
   20.3173    8.2332    0.0000 O   0  0
   22.0709    6.2554    0.0000 O   0  0
   21.3469    5.8370    0.0000 C   0  0
   21.3469    5.0000    0.0000 O   0  0
   20.6230    6.2554    0.0000 C   0  0
   19.5933    6.9794    0.0000 C   0  0
   23.2135    8.2324    0.0000 O   0  0
   23.8047    8.8237    0.0000 C   0  0
   23.8047    9.6598    0.0000 C   0  0
   24.5288    8.4055    0.0000 O   0  0
   19.8934    5.8370    0.0000 C   0  0
   19.1637    6.2554    0.0000 C   0  0
   18.4341    5.8370    0.0000 C   0  0
   17.7044    6.2554    0.0000 C   0  0
   16.9747    5.8370    0.0000 C   0  0
   16.2451    5.8370    0.0000 C   0  0
   15.5154    6.2554    0.0000 C   0  0
   14.7857    5.8370    0.0000 C   0  0
   14.0560    5.8370    0.0000 C   0  0
   13.3264    6.2554    0.0000 C   0  0
   12.5967    5.8370    0.0000 C   0  0
   11.8670    5.8370    0.0000 C   0  0
   11.1374    6.2554    0.0000 C   0  0
   10.4077    5.8370    0.0000 C   0  0
    9.6780    5.8370    0.0000 C   0  0
    8.9483    6.2554    0.0000 C   0  0
    8.2187    5.8370    0.0000 C   0  0
    7.4890    6.2554    0.0000 C   0  0
    6.7593    5.8370    0.0000 C   0  0
    6.0296    6.2554    0.0000 C   0  0
   18.8638    7.3964    0.0000 C   0  0
   18.1341    6.9794    0.0000 C   0  0
   17.4044    7.3964    0.0000 C   0  0
   16.6748    6.9794    0.0000 C   0  0
   15.9451    7.3964    0.0000 C   0  0
   15.2154    6.9794    0.0000 C   0  0
   14.4857    7.3964    0.0000 C   0  0
   13.7561    6.9794    0.0000 C   0  0
   13.0264    7.3964    0.0000 C   0  0
   12.2967    6.9794    0.0000 C   0  0
   11.5670    7.3964    0.0000 C   0  0
   10.8374    6.9794    0.0000 C   0  0
   10.1077    7.3964    0.0000 C   0  0
    9.3780    6.9794    0.0000 C   0  0
    8.6484    7.3964    0.0000 C   0  0
    7.9187    6.9794    0.0000 C   0  0
    7.1890    7.3964    0.0000 C   0  0
    6.4593    6.9794    0.0000 C   0  0
    5.7297    7.3964    0.0000 C   0  0
    5.0000    6.9794    0.0000 C   0  0
   23.0756   10.0778    0.0000 C   0  0
   22.3459    9.6599    0.0000 C   0  0
   21.6163    9.6599    0.0000 C   0  0
   20.8866   10.0778    0.0000 C   0  0
   20.1569    9.6599    0.0000 C   0  0
   19.4272    9.6599    0.0000 C   0  0
   18.6976   10.0778    0.0000 C   0  0
   17.9679    9.6599    0.0000 C   0  0
   17.2382    9.6599    0.0000 C   0  0
   16.5086   10.0778    0.0000 C   0  0
   15.7789    9.6599    0.0000 C   0  0
   15.0492    9.6599    0.0000 C   0  0
   14.3195   10.0778    0.0000 C   0  0
   13.5899    9.6599    0.0000 C   0  0
   12.8602    9.6599    0.0000 C   0  0
   12.1305   10.0778    0.0000 C   0  0
   11.4008    9.6599    0.0000 C   0  0
   10.6712    9.6599    0.0000 C   0  0
    9.9415   10.0778    0.0000 C   0  0
    9.2118    9.6599    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012578

> <Synonyms>
LMGL03012578

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012578

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25257

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1806    7.3920    0.0000 C   0  0
   22.4577    6.9759    0.0000 C   0  0  1  0  0  0
   21.7351    7.3920    0.0000 C   0  0
   21.0122    6.9759    0.0000 O   0  0
   20.2896    7.3920    0.0000 C   0  0
   20.2896    8.2273    0.0000 O   0  0
   22.0400    6.2532    0.0000 O   0  0
   21.3173    5.8355    0.0000 C   0  0
   21.3173    5.0000    0.0000 O   0  0
   20.5947    6.2532    0.0000 C   0  0
   19.5669    6.9759    0.0000 C   0  0
   23.1806    8.2266    0.0000 O   0  0
   23.7706    8.8168    0.0000 C   0  0
   23.7706    9.6513    0.0000 C   0  0
   24.4934    8.3994    0.0000 O   0  0
   19.8665    5.8355    0.0000 C   0  0
   19.1381    6.2532    0.0000 C   0  0
   18.4098    5.8355    0.0000 C   0  0
   17.6814    6.2532    0.0000 C   0  0
   16.9531    5.8355    0.0000 C   0  0
   16.2247    6.2532    0.0000 C   0  0
   15.4964    5.8355    0.0000 C   0  0
   14.7680    6.2532    0.0000 C   0  0
   14.0396    5.8355    0.0000 C   0  0
   13.3113    6.2532    0.0000 C   0  0
   12.5829    5.8355    0.0000 C   0  0
   11.8546    5.8355    0.0000 C   0  0
   11.1262    6.2532    0.0000 C   0  0
   10.3979    5.8355    0.0000 C   0  0
    9.6695    5.8355    0.0000 C   0  0
    8.9412    6.2532    0.0000 C   0  0
    8.2128    5.8355    0.0000 C   0  0
    7.4845    6.2532    0.0000 C   0  0
    6.7561    5.8355    0.0000 C   0  0
    6.0278    6.2532    0.0000 C   0  0
   18.8387    7.3920    0.0000 C   0  0
   18.1103    6.9759    0.0000 C   0  0
   17.3820    7.3920    0.0000 C   0  0
   16.6536    6.9759    0.0000 C   0  0
   15.9253    7.3920    0.0000 C   0  0
   15.1969    6.9759    0.0000 C   0  0
   14.4686    7.3920    0.0000 C   0  0
   13.7402    6.9759    0.0000 C   0  0
   13.0119    7.3920    0.0000 C   0  0
   12.2835    6.9759    0.0000 C   0  0
   11.5552    7.3920    0.0000 C   0  0
   10.8268    7.3920    0.0000 C   0  0
   10.0985    6.9759    0.0000 C   0  0
    9.3701    7.3920    0.0000 C   0  0
    8.6418    6.9759    0.0000 C   0  0
    7.9134    7.3920    0.0000 C   0  0
    7.1851    6.9759    0.0000 C   0  0
    6.4567    7.3920    0.0000 C   0  0
    5.7284    6.9759    0.0000 C   0  0
    5.0000    7.3920    0.0000 C   0  0
   23.0429   10.0686    0.0000 C   0  0
   22.3145    9.6514    0.0000 C   0  0
   21.5862    9.6514    0.0000 C   0  0
   20.8578   10.0686    0.0000 C   0  0
   20.1295    9.6514    0.0000 C   0  0
   19.4011    9.6514    0.0000 C   0  0
   18.6728   10.0686    0.0000 C   0  0
   17.9444    9.6514    0.0000 C   0  0
   17.2161    9.6514    0.0000 C   0  0
   16.4877   10.0686    0.0000 C   0  0
   15.7594    9.6514    0.0000 C   0  0
   15.0310    9.6514    0.0000 C   0  0
   14.3027   10.0686    0.0000 C   0  0
   13.5743    9.6514    0.0000 C   0  0
   12.8460    9.6514    0.0000 C   0  0
   12.1176   10.0686    0.0000 C   0  0
   11.3893    9.6514    0.0000 C   0  0
   10.6609    9.6514    0.0000 C   0  0
    9.9326   10.0686    0.0000 C   0  0
    9.2042    9.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012579

> <Synonyms>
LMGL03012579

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012579

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25258

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2787    7.4049    0.0000 C   0  0
   22.5519    6.9865    0.0000 C   0  0  1  0  0  0
   21.8254    7.4049    0.0000 C   0  0
   21.0987    6.9865    0.0000 O   0  0
   20.3722    7.4049    0.0000 C   0  0
   20.3722    8.2447    0.0000 O   0  0
   22.1320    6.2599    0.0000 O   0  0
   21.4054    5.8400    0.0000 C   0  0
   21.4054    5.0000    0.0000 O   0  0
   20.6789    6.2599    0.0000 C   0  0
   19.6456    6.9865    0.0000 C   0  0
   23.2787    8.2440    0.0000 O   0  0
   23.8720    8.8374    0.0000 C   0  0
   23.8720    9.6764    0.0000 C   0  0
   24.5987    8.4177    0.0000 O   0  0
   19.9467    5.8400    0.0000 C   0  0
   19.2144    6.2599    0.0000 C   0  0
   18.4822    5.8400    0.0000 C   0  0
   17.7499    6.2599    0.0000 C   0  0
   17.0176    5.8400    0.0000 C   0  0
   16.2853    6.2599    0.0000 C   0  0
   15.5530    5.8400    0.0000 C   0  0
   14.8207    6.2599    0.0000 C   0  0
   14.0885    6.2599    0.0000 C   0  0
   13.3562    5.8400    0.0000 C   0  0
   12.6239    6.2599    0.0000 C   0  0
   11.8916    6.2599    0.0000 C   0  0
   11.1593    5.8400    0.0000 C   0  0
   10.4270    6.2599    0.0000 C   0  0
    9.6948    6.2599    0.0000 C   0  0
    8.9625    5.8400    0.0000 C   0  0
    8.2302    6.2599    0.0000 C   0  0
    7.4979    5.8400    0.0000 C   0  0
    6.7656    6.2599    0.0000 C   0  0
    6.0333    5.8400    0.0000 C   0  0
   18.9134    7.4049    0.0000 C   0  0
   18.1811    6.9865    0.0000 C   0  0
   17.4488    7.4049    0.0000 C   0  0
   16.7165    6.9865    0.0000 C   0  0
   15.9843    7.4049    0.0000 C   0  0
   15.2520    6.9865    0.0000 C   0  0
   14.5197    7.4049    0.0000 C   0  0
   13.7874    6.9865    0.0000 C   0  0
   13.0551    6.9865    0.0000 C   0  0
   12.3228    7.4049    0.0000 C   0  0
   11.5906    6.9865    0.0000 C   0  0
   10.8583    6.9865    0.0000 C   0  0
   10.1260    7.4049    0.0000 C   0  0
    9.3937    6.9865    0.0000 C   0  0
    8.6614    6.9865    0.0000 C   0  0
    7.9291    7.4049    0.0000 C   0  0
    7.1969    6.9865    0.0000 C   0  0
    6.4646    7.4049    0.0000 C   0  0
    5.7323    6.9865    0.0000 C   0  0
    5.0000    7.4049    0.0000 C   0  0
   23.1403   10.0960    0.0000 C   0  0
   22.4080    9.6765    0.0000 C   0  0
   21.6757    9.6765    0.0000 C   0  0
   20.9434   10.0960    0.0000 C   0  0
   20.2112    9.6765    0.0000 C   0  0
   19.4789    9.6765    0.0000 C   0  0
   18.7466   10.0960    0.0000 C   0  0
   18.0143    9.6765    0.0000 C   0  0
   17.2820    9.6765    0.0000 C   0  0
   16.5497   10.0960    0.0000 C   0  0
   15.8175    9.6765    0.0000 C   0  0
   15.0852    9.6765    0.0000 C   0  0
   14.3529   10.0960    0.0000 C   0  0
   13.6206    9.6765    0.0000 C   0  0
   12.8883    9.6765    0.0000 C   0  0
   12.1560   10.0960    0.0000 C   0  0
   11.4238    9.6765    0.0000 C   0  0
   10.6915    9.6765    0.0000 C   0  0
    9.9592   10.0960    0.0000 C   0  0
    9.2269    9.6765    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012580

> <Synonyms>
LMGL03012580

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012580

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25259

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2132    7.3963    0.0000 C   0  0
   22.4890    6.9794    0.0000 C   0  0  1  0  0  0
   21.7652    7.3963    0.0000 C   0  0
   21.0410    6.9794    0.0000 O   0  0
   20.3171    7.3963    0.0000 C   0  0
   20.3171    8.2331    0.0000 O   0  0
   22.0706    6.2554    0.0000 O   0  0
   21.3466    5.8370    0.0000 C   0  0
   21.3466    5.0000    0.0000 O   0  0
   20.6227    6.2554    0.0000 C   0  0
   19.5931    6.9794    0.0000 C   0  0
   23.2132    8.2324    0.0000 O   0  0
   23.8044    8.8236    0.0000 C   0  0
   23.8044    9.6597    0.0000 C   0  0
   24.5285    8.4055    0.0000 O   0  0
   19.8932    5.8370    0.0000 C   0  0
   19.1635    6.2554    0.0000 C   0  0
   18.4339    5.8370    0.0000 C   0  0
   17.7042    6.2554    0.0000 C   0  0
   16.9745    5.8370    0.0000 C   0  0
   16.2449    5.8370    0.0000 C   0  0
   15.5152    6.2554    0.0000 C   0  0
   14.7856    5.8370    0.0000 C   0  0
   14.0559    5.8370    0.0000 C   0  0
   13.3262    6.2554    0.0000 C   0  0
   12.5966    5.8370    0.0000 C   0  0
   11.8669    5.8370    0.0000 C   0  0
   11.1373    6.2554    0.0000 C   0  0
   10.4076    5.8370    0.0000 C   0  0
    9.6779    5.8370    0.0000 C   0  0
    8.9483    6.2554    0.0000 C   0  0
    8.2186    5.8370    0.0000 C   0  0
    7.4890    6.2554    0.0000 C   0  0
    6.7593    5.8370    0.0000 C   0  0
    6.0296    6.2554    0.0000 C   0  0
   18.8635    7.3963    0.0000 C   0  0
   18.1339    6.9794    0.0000 C   0  0
   17.4042    7.3963    0.0000 C   0  0
   16.6746    6.9794    0.0000 C   0  0
   15.9449    7.3963    0.0000 C   0  0
   15.2152    6.9794    0.0000 C   0  0
   14.4856    7.3963    0.0000 C   0  0
   13.7559    6.9794    0.0000 C   0  0
   13.0263    7.3963    0.0000 C   0  0
   12.2966    6.9794    0.0000 C   0  0
   11.5669    7.3963    0.0000 C   0  0
   10.8373    7.3963    0.0000 C   0  0
   10.1076    6.9794    0.0000 C   0  0
    9.3780    7.3963    0.0000 C   0  0
    8.6483    7.3963    0.0000 C   0  0
    7.9186    6.9794    0.0000 C   0  0
    7.1890    7.3963    0.0000 C   0  0
    6.4593    6.9794    0.0000 C   0  0
    5.7297    7.3963    0.0000 C   0  0
    5.0000    6.9794    0.0000 C   0  0
   23.0753   10.0777    0.0000 C   0  0
   22.3456    9.6598    0.0000 C   0  0
   21.6160   10.0777    0.0000 C   0  0
   20.8863    9.6598    0.0000 C   0  0
   20.1567   10.0777    0.0000 C   0  0
   19.4270   10.0777    0.0000 C   0  0
   18.6973    9.6598    0.0000 C   0  0
   17.9677   10.0777    0.0000 C   0  0
   17.2380   10.0777    0.0000 C   0  0
   16.5084    9.6598    0.0000 C   0  0
   15.7787   10.0777    0.0000 C   0  0
   15.0490   10.0777    0.0000 C   0  0
   14.3194    9.6598    0.0000 C   0  0
   13.5897   10.0777    0.0000 C   0  0
   12.8601   10.0777    0.0000 C   0  0
   12.1304    9.6598    0.0000 C   0  0
   11.4007   10.0777    0.0000 C   0  0
   10.6711    9.6598    0.0000 C   0  0
    9.9414   10.0777    0.0000 C   0  0
    9.2118    9.6598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012581

> <Synonyms>
LMGL03012581

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012581

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25260

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2463    7.4007    0.0000 C   0  0
   22.5208    6.9830    0.0000 C   0  0  1  0  0  0
   21.7956    7.4007    0.0000 C   0  0
   21.0701    6.9830    0.0000 O   0  0
   20.3449    7.4007    0.0000 C   0  0
   20.3449    8.2390    0.0000 O   0  0
   22.1016    6.2577    0.0000 O   0  0
   21.3763    5.8385    0.0000 C   0  0
   21.3763    5.0000    0.0000 O   0  0
   20.6511    6.2577    0.0000 C   0  0
   19.6196    6.9830    0.0000 C   0  0
   23.2463    8.2383    0.0000 O   0  0
   23.8385    8.8306    0.0000 C   0  0
   23.8385    9.6681    0.0000 C   0  0
   24.5639    8.4117    0.0000 O   0  0
   19.9202    5.8385    0.0000 C   0  0
   19.1892    6.2577    0.0000 C   0  0
   18.4582    5.8385    0.0000 C   0  0
   17.7272    6.2577    0.0000 C   0  0
   16.9962    5.8385    0.0000 C   0  0
   16.2653    5.8385    0.0000 C   0  0
   15.5343    6.2577    0.0000 C   0  0
   14.8033    5.8385    0.0000 C   0  0
   14.0723    5.8385    0.0000 C   0  0
   13.3413    6.2577    0.0000 C   0  0
   12.6103    5.8385    0.0000 C   0  0
   11.8794    5.8385    0.0000 C   0  0
   11.1484    6.2577    0.0000 C   0  0
   10.4174    5.8385    0.0000 C   0  0
    9.6864    5.8385    0.0000 C   0  0
    8.9554    6.2577    0.0000 C   0  0
    8.2244    5.8385    0.0000 C   0  0
    7.4935    5.8385    0.0000 C   0  0
    6.7625    6.2577    0.0000 C   0  0
    6.0315    5.8385    0.0000 C   0  0
   18.8887    7.4007    0.0000 C   0  0
   18.1577    6.9830    0.0000 C   0  0
   17.4267    7.4007    0.0000 C   0  0
   16.6957    6.9830    0.0000 C   0  0
   15.9647    7.4007    0.0000 C   0  0
   15.2338    6.9830    0.0000 C   0  0
   14.5028    7.4007    0.0000 C   0  0
   13.7718    6.9830    0.0000 C   0  0
   13.0408    7.4007    0.0000 C   0  0
   12.3098    6.9830    0.0000 C   0  0
   11.5788    7.4007    0.0000 C   0  0
   10.8479    7.4007    0.0000 C   0  0
   10.1169    6.9830    0.0000 C   0  0
    9.3859    7.4007    0.0000 C   0  0
    8.6549    6.9830    0.0000 C   0  0
    7.9239    7.4007    0.0000 C   0  0
    7.1929    6.9830    0.0000 C   0  0
    6.4620    7.4007    0.0000 C   0  0
    5.7310    6.9830    0.0000 C   0  0
    5.0000    7.4007    0.0000 C   0  0
   23.1081   10.0869    0.0000 C   0  0
   22.3771    9.6682    0.0000 C   0  0
   21.6461   10.0869    0.0000 C   0  0
   20.9151    9.6682    0.0000 C   0  0
   20.1841   10.0869    0.0000 C   0  0
   19.4532   10.0869    0.0000 C   0  0
   18.7222    9.6682    0.0000 C   0  0
   17.9912   10.0869    0.0000 C   0  0
   17.2602   10.0869    0.0000 C   0  0
   16.5292    9.6682    0.0000 C   0  0
   15.7982   10.0869    0.0000 C   0  0
   15.0673   10.0869    0.0000 C   0  0
   14.3363    9.6682    0.0000 C   0  0
   13.6053   10.0869    0.0000 C   0  0
   12.8743   10.0869    0.0000 C   0  0
   12.1433    9.6682    0.0000 C   0  0
   11.4123   10.0869    0.0000 C   0  0
   10.6814   10.0869    0.0000 C   0  0
    9.9504    9.6682    0.0000 C   0  0
    9.2194   10.0869    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012582

> <Synonyms>
LMGL03012582

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012582

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25261

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2788    7.4050    0.0000 C   0  0
   22.5520    6.9865    0.0000 C   0  0  1  0  0  0
   21.8255    7.4050    0.0000 C   0  0
   21.0987    6.9865    0.0000 O   0  0
   20.3722    7.4050    0.0000 C   0  0
   20.3722    8.2447    0.0000 O   0  0
   22.1321    6.2599    0.0000 O   0  0
   21.4055    5.8400    0.0000 C   0  0
   21.4055    5.0000    0.0000 O   0  0
   20.6790    6.2599    0.0000 C   0  0
   19.6456    6.9865    0.0000 C   0  0
   23.2788    8.2440    0.0000 O   0  0
   23.8721    8.8374    0.0000 C   0  0
   23.8721    9.6765    0.0000 C   0  0
   24.5987    8.4177    0.0000 O   0  0
   19.9468    5.8400    0.0000 C   0  0
   19.2145    6.2599    0.0000 C   0  0
   18.4822    5.8400    0.0000 C   0  0
   17.7499    6.2599    0.0000 C   0  0
   17.0176    5.8400    0.0000 C   0  0
   16.2854    5.8400    0.0000 C   0  0
   15.5531    6.2599    0.0000 C   0  0
   14.8208    5.8400    0.0000 C   0  0
   14.0885    5.8400    0.0000 C   0  0
   13.3562    6.2599    0.0000 C   0  0
   12.6239    5.8400    0.0000 C   0  0
   11.8916    5.8400    0.0000 C   0  0
   11.1593    6.2599    0.0000 C   0  0
   10.4271    5.8400    0.0000 C   0  0
    9.6948    5.8400    0.0000 C   0  0
    8.9625    6.2599    0.0000 C   0  0
    8.2302    5.8400    0.0000 C   0  0
    7.4979    6.2599    0.0000 C   0  0
    6.7656    5.8400    0.0000 C   0  0
    6.0333    6.2599    0.0000 C   0  0
   18.9135    7.4050    0.0000 C   0  0
   18.1812    6.9865    0.0000 C   0  0
   17.4489    7.4050    0.0000 C   0  0
   16.7166    6.9865    0.0000 C   0  0
   15.9843    7.4050    0.0000 C   0  0
   15.2520    6.9865    0.0000 C   0  0
   14.5197    7.4050    0.0000 C   0  0
   13.7874    6.9865    0.0000 C   0  0
   13.0552    6.9865    0.0000 C   0  0
   12.3229    7.4050    0.0000 C   0  0
   11.5906    6.9865    0.0000 C   0  0
   10.8583    6.9865    0.0000 C   0  0
   10.1260    7.4050    0.0000 C   0  0
    9.3937    6.9865    0.0000 C   0  0
    8.6614    6.9865    0.0000 C   0  0
    7.9291    7.4050    0.0000 C   0  0
    7.1969    6.9865    0.0000 C   0  0
    6.4646    7.4050    0.0000 C   0  0
    5.7323    6.9865    0.0000 C   0  0
    5.0000    7.4050    0.0000 C   0  0
   23.1404   10.0960    0.0000 C   0  0
   22.4081    9.6766    0.0000 C   0  0
   21.6758   10.0960    0.0000 C   0  0
   20.9435    9.6766    0.0000 C   0  0
   20.2112   10.0960    0.0000 C   0  0
   19.4789   10.0960    0.0000 C   0  0
   18.7467    9.6766    0.0000 C   0  0
   18.0144   10.0960    0.0000 C   0  0
   17.2821   10.0960    0.0000 C   0  0
   16.5498    9.6766    0.0000 C   0  0
   15.8175   10.0960    0.0000 C   0  0
   15.0852   10.0960    0.0000 C   0  0
   14.3529    9.6766    0.0000 C   0  0
   13.6206   10.0960    0.0000 C   0  0
   12.8884   10.0960    0.0000 C   0  0
   12.1561    9.6766    0.0000 C   0  0
   11.4238   10.0960    0.0000 C   0  0
   10.6915   10.0960    0.0000 C   0  0
    9.9592    9.6766    0.0000 C   0  0
    9.2269   10.0960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012583

> <Synonyms>
LMGL03012583

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012583

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25262

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.1804    7.3920    0.0000 C   0  0
   22.4575    6.9758    0.0000 C   0  0  1  0  0  0
   21.7349    7.3920    0.0000 C   0  0
   21.0121    6.9758    0.0000 O   0  0
   20.2895    7.3920    0.0000 C   0  0
   20.2895    8.2273    0.0000 O   0  0
   22.0398    6.2532    0.0000 O   0  0
   21.3172    5.8355    0.0000 C   0  0
   21.3172    5.0000    0.0000 O   0  0
   20.5946    6.2532    0.0000 C   0  0
   19.5668    6.9758    0.0000 C   0  0
   23.1804    8.2266    0.0000 O   0  0
   23.7705    8.8167    0.0000 C   0  0
   23.7705    9.6513    0.0000 C   0  0
   24.4933    8.3994    0.0000 O   0  0
   19.8663    5.8355    0.0000 C   0  0
   19.1380    6.2532    0.0000 C   0  0
   18.4096    5.8355    0.0000 C   0  0
   17.6813    6.2532    0.0000 C   0  0
   16.9530    5.8355    0.0000 C   0  0
   16.2246    6.2532    0.0000 C   0  0
   15.4963    5.8355    0.0000 C   0  0
   14.7679    6.2532    0.0000 C   0  0
   14.0396    5.8355    0.0000 C   0  0
   13.3112    6.2532    0.0000 C   0  0
   12.5829    5.8355    0.0000 C   0  0
   11.8545    5.8355    0.0000 C   0  0
   11.1262    6.2532    0.0000 C   0  0
   10.3978    5.8355    0.0000 C   0  0
    9.6695    5.8355    0.0000 C   0  0
    8.9412    6.2532    0.0000 C   0  0
    8.2128    5.8355    0.0000 C   0  0
    7.4845    6.2532    0.0000 C   0  0
    6.7561    5.8355    0.0000 C   0  0
    6.0278    6.2532    0.0000 C   0  0
   18.8386    7.3920    0.0000 C   0  0
   18.1102    6.9758    0.0000 C   0  0
   17.3819    7.3920    0.0000 C   0  0
   16.6535    6.9758    0.0000 C   0  0
   15.9252    7.3920    0.0000 C   0  0
   15.1968    6.9758    0.0000 C   0  0
   14.4685    7.3920    0.0000 C   0  0
   13.7401    6.9758    0.0000 C   0  0
   13.0118    7.3920    0.0000 C   0  0
   12.2835    6.9758    0.0000 C   0  0
   11.5551    7.3920    0.0000 C   0  0
   10.8268    7.3920    0.0000 C   0  0
   10.0984    6.9758    0.0000 C   0  0
    9.3701    7.3920    0.0000 C   0  0
    8.6417    7.3920    0.0000 C   0  0
    7.9134    6.9758    0.0000 C   0  0
    7.1850    7.3920    0.0000 C   0  0
    6.4567    6.9758    0.0000 C   0  0
    5.7283    7.3920    0.0000 C   0  0
    5.0000    6.9758    0.0000 C   0  0
   23.0427   10.0686    0.0000 C   0  0
   22.3144    9.6514    0.0000 C   0  0
   21.5860   10.0686    0.0000 C   0  0
   20.8577    9.6514    0.0000 C   0  0
   20.1294   10.0686    0.0000 C   0  0
   19.4010   10.0686    0.0000 C   0  0
   18.6727    9.6514    0.0000 C   0  0
   17.9443   10.0686    0.0000 C   0  0
   17.2160   10.0686    0.0000 C   0  0
   16.4876    9.6514    0.0000 C   0  0
   15.7593   10.0686    0.0000 C   0  0
   15.0309   10.0686    0.0000 C   0  0
   14.3026    9.6514    0.0000 C   0  0
   13.5742   10.0686    0.0000 C   0  0
   12.8459   10.0686    0.0000 C   0  0
   12.1176    9.6514    0.0000 C   0  0
   11.3892   10.0686    0.0000 C   0  0
   10.6609   10.0686    0.0000 C   0  0
    9.9325    9.6514    0.0000 C   0  0
    9.2042   10.0686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012584

> <Synonyms>
LMGL03012584

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012584

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25263

> <Molecular_Formula>
C69H116O6

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1040.87719

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   22.5524    7.4058    0.0000 C   0  0
   21.8253    6.9872    0.0000 C   0  0  1  0  0  0
   21.0986    7.4058    0.0000 C   0  0
   20.3716    6.9872    0.0000 O   0  0
   19.6448    7.4058    0.0000 C   0  0
   19.6448    8.2458    0.0000 O   0  0
   21.4053    6.2604    0.0000 O   0  0
   20.6784    5.8403    0.0000 C   0  0
   20.6784    5.0000    0.0000 O   0  0
   19.9517    6.2604    0.0000 C   0  0
   18.9180    6.9872    0.0000 C   0  0
   22.5524    8.2451    0.0000 O   0  0
   23.1458    8.8387    0.0000 C   0  0
   23.1458    9.6780    0.0000 C   0  0
   23.8728    8.4189    0.0000 O   0  0
   19.2193    5.8403    0.0000 C   0  0
   18.4867    6.2604    0.0000 C   0  0
   17.7542    6.2604    0.0000 C   0  0
   17.0217    5.8403    0.0000 C   0  0
   16.2891    6.2604    0.0000 C   0  0
   15.5566    6.2604    0.0000 C   0  0
   14.8241    5.8403    0.0000 C   0  0
   14.0915    6.2604    0.0000 C   0  0
   13.3590    6.2604    0.0000 C   0  0
   12.6265    5.8403    0.0000 C   0  0
   11.8939    6.2604    0.0000 C   0  0
   11.1614    6.2604    0.0000 C   0  0
   10.4289    5.8403    0.0000 C   0  0
    9.6963    6.2604    0.0000 C   0  0
    8.9638    6.2604    0.0000 C   0  0
    8.2313    5.8403    0.0000 C   0  0
    7.4987    6.2604    0.0000 C   0  0
    6.7662    6.2604    0.0000 C   0  0
    6.0337    5.8403    0.0000 C   0  0
    5.3012    6.2604    0.0000 C   0  0
   18.1856    7.4058    0.0000 C   0  0
   17.4530    6.9872    0.0000 C   0  0
   16.7205    7.4058    0.0000 C   0  0
   15.9880    6.9872    0.0000 C   0  0
   15.2554    7.4058    0.0000 C   0  0
   14.5229    6.9872    0.0000 C   0  0
   13.7904    7.4058    0.0000 C   0  0
   13.0579    6.9872    0.0000 C   0  0
   12.3253    7.4058    0.0000 C   0  0
   11.5928    6.9872    0.0000 C   0  0
   10.8603    7.4058    0.0000 C   0  0
   10.1277    6.9872    0.0000 C   0  0
    9.3952    7.4058    0.0000 C   0  0
    8.6627    6.9872    0.0000 C   0  0
    7.9301    7.4058    0.0000 C   0  0
    7.1976    6.9872    0.0000 C   0  0
    6.4651    7.4058    0.0000 C   0  0
    5.7325    6.9872    0.0000 C   0  0
    5.0000    7.4058    0.0000 C   0  0
   22.4139   10.0977    0.0000 C   0  0
   21.6814    9.6781    0.0000 C   0  0
   20.9488    9.6781    0.0000 C   0  0
   20.2163   10.0977    0.0000 C   0  0
   19.4838    9.6781    0.0000 C   0  0
   18.7513    9.6781    0.0000 C   0  0
   18.0187   10.0977    0.0000 C   0  0
   17.2862    9.6781    0.0000 C   0  0
   16.5537    9.6781    0.0000 C   0  0
   15.8211   10.0977    0.0000 C   0  0
   15.0886    9.6781    0.0000 C   0  0
   14.3561    9.6781    0.0000 C   0  0
   13.6235   10.0977    0.0000 C   0  0
   12.8910    9.6781    0.0000 C   0  0
   12.1585    9.6781    0.0000 C   0  0
   11.4259   10.0977    0.0000 C   0  0
   10.6934    9.6781    0.0000 C   0  0
    9.9609    9.6781    0.0000 C   0  0
    9.2283   10.0977    0.0000 C   0  0
    8.4958    9.6781    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012585

> <Synonyms>
LMGL03012585

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012585

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25264

> <Molecular_Formula>
C68H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1020.81459

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2464    7.4007    0.0000 C   0  0
   22.5209    6.9830    0.0000 C   0  0  1  0  0  0
   21.7957    7.4007    0.0000 C   0  0
   21.0702    6.9830    0.0000 O   0  0
   20.3450    7.4007    0.0000 C   0  0
   20.3450    8.2390    0.0000 O   0  0
   22.1017    6.2577    0.0000 O   0  0
   21.3764    5.8385    0.0000 C   0  0
   21.3764    5.0000    0.0000 O   0  0
   20.6512    6.2577    0.0000 C   0  0
   19.6197    6.9830    0.0000 C   0  0
   23.2464    8.2383    0.0000 O   0  0
   23.8386    8.8306    0.0000 C   0  0
   23.8386    9.6682    0.0000 C   0  0
   24.5640    8.4117    0.0000 O   0  0
   19.9203    5.8385    0.0000 C   0  0
   19.1893    6.2577    0.0000 C   0  0
   18.4583    5.8385    0.0000 C   0  0
   17.7273    6.2577    0.0000 C   0  0
   16.9963    5.8385    0.0000 C   0  0
   16.2654    5.8385    0.0000 C   0  0
   15.5344    6.2577    0.0000 C   0  0
   14.8034    5.8385    0.0000 C   0  0
   14.0724    5.8385    0.0000 C   0  0
   13.3414    6.2577    0.0000 C   0  0
   12.6104    5.8385    0.0000 C   0  0
   11.8794    5.8385    0.0000 C   0  0
   11.1484    6.2577    0.0000 C   0  0
   10.4174    5.8385    0.0000 C   0  0
    9.6865    5.8385    0.0000 C   0  0
    8.9555    6.2577    0.0000 C   0  0
    8.2245    5.8385    0.0000 C   0  0
    7.4935    5.8385    0.0000 C   0  0
    6.7625    6.2577    0.0000 C   0  0
    6.0315    5.8385    0.0000 C   0  0
   18.8888    7.4007    0.0000 C   0  0
   18.1578    6.9830    0.0000 C   0  0
   17.4268    7.4007    0.0000 C   0  0
   16.6958    6.9830    0.0000 C   0  0
   15.9648    7.4007    0.0000 C   0  0
   15.2338    6.9830    0.0000 C   0  0
   14.5029    7.4007    0.0000 C   0  0
   13.7719    6.9830    0.0000 C   0  0
   13.0409    7.4007    0.0000 C   0  0
   12.3099    6.9830    0.0000 C   0  0
   11.5789    7.4007    0.0000 C   0  0
   10.8479    6.9830    0.0000 C   0  0
   10.1169    7.4007    0.0000 C   0  0
    9.3859    6.9830    0.0000 C   0  0
    8.6549    7.4007    0.0000 C   0  0
    7.9240    6.9830    0.0000 C   0  0
    7.1930    7.4007    0.0000 C   0  0
    6.4620    6.9830    0.0000 C   0  0
    5.7310    7.4007    0.0000 C   0  0
    5.0000    6.9830    0.0000 C   0  0
   23.1082   10.0870    0.0000 C   0  0
   22.3772    9.6683    0.0000 C   0  0
   21.6462    9.6683    0.0000 C   0  0
   20.9153   10.0870    0.0000 C   0  0
   20.1843    9.6683    0.0000 C   0  0
   19.4533    9.6683    0.0000 C   0  0
   18.7223   10.0870    0.0000 C   0  0
   17.9913    9.6683    0.0000 C   0  0
   17.2603    9.6683    0.0000 C   0  0
   16.5293   10.0870    0.0000 C   0  0
   15.7983    9.6683    0.0000 C   0  0
   15.0673    9.6683    0.0000 C   0  0
   14.3364   10.0870    0.0000 C   0  0
   13.6054    9.6683    0.0000 C   0  0
   12.8744    9.6683    0.0000 C   0  0
   12.1434   10.0870    0.0000 C   0  0
   11.4124    9.6683    0.0000 C   0  0
   10.6814    9.6683    0.0000 C   0  0
    9.9504   10.0870    0.0000 C   0  0
    9.2194    9.6683    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012586

> <Synonyms>
LMGL03012586

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012586

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25265

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2462    7.4007    0.0000 C   0  0
   22.5207    6.9830    0.0000 C   0  0  1  0  0  0
   21.7955    7.4007    0.0000 C   0  0
   21.0700    6.9830    0.0000 O   0  0
   20.3448    7.4007    0.0000 C   0  0
   20.3448    8.2390    0.0000 O   0  0
   22.1015    6.2577    0.0000 O   0  0
   21.3762    5.8385    0.0000 C   0  0
   21.3762    5.0000    0.0000 O   0  0
   20.6510    6.2577    0.0000 C   0  0
   19.6195    6.9830    0.0000 C   0  0
   23.2462    8.2382    0.0000 O   0  0
   23.8384    8.8305    0.0000 C   0  0
   23.8384    9.6681    0.0000 C   0  0
   24.5638    8.4116    0.0000 O   0  0
   19.9201    5.8385    0.0000 C   0  0
   19.1891    6.2577    0.0000 C   0  0
   18.4582    5.8385    0.0000 C   0  0
   17.7272    6.2577    0.0000 C   0  0
   16.9962    5.8385    0.0000 C   0  0
   16.2652    5.8385    0.0000 C   0  0
   15.5342    6.2577    0.0000 C   0  0
   14.8033    5.8385    0.0000 C   0  0
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   10.4174    5.8385    0.0000 C   0  0
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    8.9554    6.2577    0.0000 C   0  0
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   18.8886    7.4007    0.0000 C   0  0
   18.1576    6.9830    0.0000 C   0  0
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   16.6957    6.9830    0.0000 C   0  0
   15.9647    7.4007    0.0000 C   0  0
   15.2337    6.9830    0.0000 C   0  0
   14.5027    7.4007    0.0000 C   0  0
   13.7718    6.9830    0.0000 C   0  0
   13.0408    7.4007    0.0000 C   0  0
   12.3098    6.9830    0.0000 C   0  0
   11.5788    7.4007    0.0000 C   0  0
   10.8478    7.4007    0.0000 C   0  0
   10.1169    6.9830    0.0000 C   0  0
    9.3859    7.4007    0.0000 C   0  0
    8.6549    6.9830    0.0000 C   0  0
    7.9239    7.4007    0.0000 C   0  0
    7.1929    6.9830    0.0000 C   0  0
    6.4620    7.4007    0.0000 C   0  0
    5.7310    6.9830    0.0000 C   0  0
    5.0000    7.4007    0.0000 C   0  0
   23.1080   10.0869    0.0000 C   0  0
   22.3770    9.6682    0.0000 C   0  0
   21.6460    9.6682    0.0000 C   0  0
   20.9151   10.0869    0.0000 C   0  0
   20.1841    9.6682    0.0000 C   0  0
   19.4531    9.6682    0.0000 C   0  0
   18.7221   10.0869    0.0000 C   0  0
   17.9911    9.6682    0.0000 C   0  0
   17.2602    9.6682    0.0000 C   0  0
   16.5292   10.0869    0.0000 C   0  0
   15.7982    9.6682    0.0000 C   0  0
   15.0672    9.6682    0.0000 C   0  0
   14.3362   10.0869    0.0000 C   0  0
   13.6053    9.6682    0.0000 C   0  0
   12.8743    9.6682    0.0000 C   0  0
   12.1433   10.0869    0.0000 C   0  0
   11.4123    9.6682    0.0000 C   0  0
   10.6813    9.6682    0.0000 C   0  0
    9.9504   10.0869    0.0000 C   0  0
    9.2194    9.6682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012587

> <Synonyms>
LMGL03012587

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012587

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25266

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2457    7.4006    0.0000 C   0  0
   22.5203    6.9829    0.0000 C   0  0  1  0  0  0
   21.7951    7.4006    0.0000 C   0  0
   21.0696    6.9829    0.0000 O   0  0
   20.3444    7.4006    0.0000 C   0  0
   20.3444    8.2389    0.0000 O   0  0
   22.1011    6.2577    0.0000 O   0  0
   21.3758    5.8385    0.0000 C   0  0
   21.3758    5.0000    0.0000 O   0  0
   20.6506    6.2577    0.0000 C   0  0
   19.6191    6.9829    0.0000 C   0  0
   23.2457    8.2382    0.0000 O   0  0
   23.8379    8.8304    0.0000 C   0  0
   23.8379    9.6680    0.0000 C   0  0
   24.5633    8.4116    0.0000 O   0  0
   19.9198    5.8385    0.0000 C   0  0
   19.1888    6.2577    0.0000 C   0  0
   18.4578    5.8385    0.0000 C   0  0
   17.7269    6.2577    0.0000 C   0  0
   16.9959    5.8385    0.0000 C   0  0
   16.2649    6.2577    0.0000 C   0  0
   15.5340    5.8385    0.0000 C   0  0
   14.8030    6.2577    0.0000 C   0  0
   14.0721    5.8385    0.0000 C   0  0
   13.3411    6.2577    0.0000 C   0  0
   12.6101    5.8385    0.0000 C   0  0
   11.8792    5.8385    0.0000 C   0  0
   11.1482    6.2577    0.0000 C   0  0
   10.4172    5.8385    0.0000 C   0  0
    9.6863    5.8385    0.0000 C   0  0
    8.9553    6.2577    0.0000 C   0  0
    8.2244    5.8385    0.0000 C   0  0
    7.4934    6.2577    0.0000 C   0  0
    6.7624    5.8385    0.0000 C   0  0
    6.0315    6.2577    0.0000 C   0  0
   18.8883    7.4006    0.0000 C   0  0
   18.1573    6.9829    0.0000 C   0  0
   17.4264    7.4006    0.0000 C   0  0
   16.6954    6.9829    0.0000 C   0  0
   15.9644    7.4006    0.0000 C   0  0
   15.2335    6.9829    0.0000 C   0  0
   14.5025    7.4006    0.0000 C   0  0
   13.7715    6.9829    0.0000 C   0  0
   13.0406    6.9829    0.0000 C   0  0
   12.3096    7.4006    0.0000 C   0  0
   11.5787    6.9829    0.0000 C   0  0
   10.8477    6.9829    0.0000 C   0  0
   10.1167    7.4006    0.0000 C   0  0
    9.3858    6.9829    0.0000 C   0  0
    8.6548    6.9829    0.0000 C   0  0
    7.9238    7.4006    0.0000 C   0  0
    7.1929    6.9829    0.0000 C   0  0
    6.4619    7.4006    0.0000 C   0  0
    5.7310    6.9829    0.0000 C   0  0
    5.0000    7.4006    0.0000 C   0  0
   23.1076   10.0868    0.0000 C   0  0
   22.3766    9.6681    0.0000 C   0  0
   21.6456    9.6681    0.0000 C   0  0
   20.9147   10.0868    0.0000 C   0  0
   20.1837    9.6681    0.0000 C   0  0
   19.4528    9.6681    0.0000 C   0  0
   18.7218   10.0868    0.0000 C   0  0
   17.9908    9.6681    0.0000 C   0  0
   17.2599    9.6681    0.0000 C   0  0
   16.5289   10.0868    0.0000 C   0  0
   15.7979    9.6681    0.0000 C   0  0
   15.0670    9.6681    0.0000 C   0  0
   14.3360   10.0868    0.0000 C   0  0
   13.6051    9.6681    0.0000 C   0  0
   12.8741    9.6681    0.0000 C   0  0
   12.1431   10.0868    0.0000 C   0  0
   11.4122    9.6681    0.0000 C   0  0
   10.6812    9.6681    0.0000 C   0  0
    9.9502   10.0868    0.0000 C   0  0
    9.2193    9.6681    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012588

> <Synonyms>
LMGL03012588

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012588

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25267

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2786    7.4049    0.0000 C   0  0
   22.5519    6.9865    0.0000 C   0  0  1  0  0  0
   21.8254    7.4049    0.0000 C   0  0
   21.0986    6.9865    0.0000 O   0  0
   20.3721    7.4049    0.0000 C   0  0
   20.3721    8.2447    0.0000 O   0  0
   22.1319    6.2599    0.0000 O   0  0
   21.4053    5.8400    0.0000 C   0  0
   21.4053    5.0000    0.0000 O   0  0
   20.6788    6.2599    0.0000 C   0  0
   19.6455    6.9865    0.0000 C   0  0
   23.2786    8.2440    0.0000 O   0  0
   23.8719    8.8374    0.0000 C   0  0
   23.8719    9.6764    0.0000 C   0  0
   24.5986    8.4177    0.0000 O   0  0
   19.9467    5.8400    0.0000 C   0  0
   19.2144    6.2599    0.0000 C   0  0
   18.4821    5.8400    0.0000 C   0  0
   17.7498    6.2599    0.0000 C   0  0
   17.0175    5.8400    0.0000 C   0  0
   16.2853    5.8400    0.0000 C   0  0
   15.5530    6.2599    0.0000 C   0  0
   14.8207    5.8400    0.0000 C   0  0
   14.0884    5.8400    0.0000 C   0  0
   13.3561    6.2599    0.0000 C   0  0
   12.6239    5.8400    0.0000 C   0  0
   11.8916    5.8400    0.0000 C   0  0
   11.1593    6.2599    0.0000 C   0  0
   10.4270    5.8400    0.0000 C   0  0
    9.6947    5.8400    0.0000 C   0  0
    8.9625    6.2599    0.0000 C   0  0
    8.2302    5.8400    0.0000 C   0  0
    7.4979    6.2599    0.0000 C   0  0
    6.7656    5.8400    0.0000 C   0  0
    6.0333    6.2599    0.0000 C   0  0
   18.9133    7.4049    0.0000 C   0  0
   18.1811    6.9865    0.0000 C   0  0
   17.4488    7.4049    0.0000 C   0  0
   16.7165    6.9865    0.0000 C   0  0
   15.9842    7.4049    0.0000 C   0  0
   15.2519    7.4049    0.0000 C   0  0
   14.5197    6.9865    0.0000 C   0  0
   13.7874    7.4049    0.0000 C   0  0
   13.0551    7.4049    0.0000 C   0  0
   12.3228    6.9865    0.0000 C   0  0
   11.5905    7.4049    0.0000 C   0  0
   10.8582    7.4049    0.0000 C   0  0
   10.1260    6.9865    0.0000 C   0  0
    9.3937    7.4049    0.0000 C   0  0
    8.6614    7.4049    0.0000 C   0  0
    7.9291    6.9865    0.0000 C   0  0
    7.1968    7.4049    0.0000 C   0  0
    6.4646    6.9865    0.0000 C   0  0
    5.7323    7.4049    0.0000 C   0  0
    5.0000    6.9865    0.0000 C   0  0
   23.1402   10.0960    0.0000 C   0  0
   22.4079    9.6765    0.0000 C   0  0
   21.6757   10.0960    0.0000 C   0  0
   20.9434    9.6765    0.0000 C   0  0
   20.2111   10.0960    0.0000 C   0  0
   19.4788   10.0960    0.0000 C   0  0
   18.7465    9.6765    0.0000 C   0  0
   18.0143   10.0960    0.0000 C   0  0
   17.2820   10.0960    0.0000 C   0  0
   16.5497    9.6765    0.0000 C   0  0
   15.8174   10.0960    0.0000 C   0  0
   15.0851   10.0960    0.0000 C   0  0
   14.3529    9.6765    0.0000 C   0  0
   13.6206   10.0960    0.0000 C   0  0
   12.8883   10.0960    0.0000 C   0  0
   12.1560    9.6765    0.0000 C   0  0
   11.4237   10.0960    0.0000 C   0  0
   10.6915    9.6765    0.0000 C   0  0
    9.9592   10.0960    0.0000 C   0  0
    9.2269    9.6765    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012589

> <Synonyms>
LMGL03012589

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012589

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25268

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3119    7.4093    0.0000 C   0  0
   22.5838    6.9901    0.0000 C   0  0  1  0  0  0
   21.8560    7.4093    0.0000 C   0  0
   21.1279    6.9901    0.0000 O   0  0
   20.4001    7.4093    0.0000 C   0  0
   20.4001    8.2506    0.0000 O   0  0
   22.1631    6.2622    0.0000 O   0  0
   21.4352    5.8415    0.0000 C   0  0
   21.4352    5.0000    0.0000 O   0  0
   20.7074    6.2622    0.0000 C   0  0
   19.6722    6.9901    0.0000 C   0  0
   23.3119    8.2499    0.0000 O   0  0
   23.9062    8.8443    0.0000 C   0  0
   23.9062    9.6849    0.0000 C   0  0
   24.6342    8.4239    0.0000 O   0  0
   19.9739    5.8415    0.0000 C   0  0
   19.2402    6.2622    0.0000 C   0  0
   18.5066    5.8415    0.0000 C   0  0
   17.7730    6.2622    0.0000 C   0  0
   17.0394    5.8415    0.0000 C   0  0
   16.3058    5.8415    0.0000 C   0  0
   15.5722    6.2622    0.0000 C   0  0
   14.8386    5.8415    0.0000 C   0  0
   14.1050    5.8415    0.0000 C   0  0
   13.3713    6.2622    0.0000 C   0  0
   12.6377    5.8415    0.0000 C   0  0
   11.9041    5.8415    0.0000 C   0  0
   11.1705    6.2622    0.0000 C   0  0
   10.4369    5.8415    0.0000 C   0  0
    9.7033    5.8415    0.0000 C   0  0
    8.9697    6.2622    0.0000 C   0  0
    8.2360    5.8415    0.0000 C   0  0
    7.5024    5.8415    0.0000 C   0  0
    6.7688    6.2622    0.0000 C   0  0
    6.0352    5.8415    0.0000 C   0  0
   18.9387    7.4093    0.0000 C   0  0
   18.2050    6.9901    0.0000 C   0  0
   17.4714    7.4093    0.0000 C   0  0
   16.7378    6.9901    0.0000 C   0  0
   16.0042    7.4093    0.0000 C   0  0
   15.2706    6.9901    0.0000 C   0  0
   14.5370    7.4093    0.0000 C   0  0
   13.8034    6.9901    0.0000 C   0  0
   13.0697    6.9901    0.0000 C   0  0
   12.3361    7.4093    0.0000 C   0  0
   11.6025    6.9901    0.0000 C   0  0
   10.8689    6.9901    0.0000 C   0  0
   10.1353    7.4093    0.0000 C   0  0
    9.4017    6.9901    0.0000 C   0  0
    8.6681    6.9901    0.0000 C   0  0
    7.9345    7.4093    0.0000 C   0  0
    7.2008    6.9901    0.0000 C   0  0
    6.4672    7.4093    0.0000 C   0  0
    5.7336    6.9901    0.0000 C   0  0
    5.0000    7.4093    0.0000 C   0  0
   23.1732   10.1052    0.0000 C   0  0
   22.4396    9.6850    0.0000 C   0  0
   21.7060   10.1052    0.0000 C   0  0
   20.9724    9.6850    0.0000 C   0  0
   20.2388   10.1052    0.0000 C   0  0
   19.5052   10.1052    0.0000 C   0  0
   18.7716    9.6850    0.0000 C   0  0
   18.0379   10.1052    0.0000 C   0  0
   17.3043   10.1052    0.0000 C   0  0
   16.5707    9.6850    0.0000 C   0  0
   15.8371   10.1052    0.0000 C   0  0
   15.1035   10.1052    0.0000 C   0  0
   14.3699    9.6850    0.0000 C   0  0
   13.6363   10.1052    0.0000 C   0  0
   12.9026   10.1052    0.0000 C   0  0
   12.1690    9.6850    0.0000 C   0  0
   11.4354   10.1052    0.0000 C   0  0
   10.7018   10.1052    0.0000 C   0  0
    9.9682    9.6850    0.0000 C   0  0
    9.2346   10.1052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012590

> <Synonyms>
LMGL03012590

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012590

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25269

> <Molecular_Formula>
C69H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.81459

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2460    7.4006    0.0000 C   0  0
   22.5205    6.9830    0.0000 C   0  0  1  0  0  0
   21.7954    7.4006    0.0000 C   0  0
   21.0699    6.9830    0.0000 O   0  0
   20.3447    7.4006    0.0000 C   0  0
   20.3447    8.2389    0.0000 O   0  0
   22.1013    6.2577    0.0000 O   0  0
   21.3761    5.8385    0.0000 C   0  0
   21.3761    5.0000    0.0000 O   0  0
   20.6509    6.2577    0.0000 C   0  0
   19.6194    6.9830    0.0000 C   0  0
   23.2460    8.2382    0.0000 O   0  0
   23.8382    8.8305    0.0000 C   0  0
   23.8382    9.6681    0.0000 C   0  0
   24.5636    8.4116    0.0000 O   0  0
   19.9200    5.8385    0.0000 C   0  0
   19.1890    6.2577    0.0000 C   0  0
   18.4580    5.8385    0.0000 C   0  0
   17.7271    6.2577    0.0000 C   0  0
   16.9961    5.8385    0.0000 C   0  0
   16.2651    5.8385    0.0000 C   0  0
   15.5342    6.2577    0.0000 C   0  0
   14.8032    5.8385    0.0000 C   0  0
   14.0722    5.8385    0.0000 C   0  0
   13.3412    6.2577    0.0000 C   0  0
   12.6103    5.8385    0.0000 C   0  0
   11.8793    5.8385    0.0000 C   0  0
   11.1483    6.2577    0.0000 C   0  0
   10.4173    5.8385    0.0000 C   0  0
    9.6864    5.8385    0.0000 C   0  0
    8.9554    6.2577    0.0000 C   0  0
    8.2244    5.8385    0.0000 C   0  0
    7.4934    6.2577    0.0000 C   0  0
    6.7625    5.8385    0.0000 C   0  0
    6.0315    6.2577    0.0000 C   0  0
   18.8885    7.4006    0.0000 C   0  0
   18.1575    6.9830    0.0000 C   0  0
   17.4266    7.4006    0.0000 C   0  0
   16.6956    6.9830    0.0000 C   0  0
   15.9646    7.4006    0.0000 C   0  0
   15.2336    6.9830    0.0000 C   0  0
   14.5027    7.4006    0.0000 C   0  0
   13.7717    6.9830    0.0000 C   0  0
   13.0407    7.4006    0.0000 C   0  0
   12.3097    6.9830    0.0000 C   0  0
   11.5788    7.4006    0.0000 C   0  0
   10.8478    7.4006    0.0000 C   0  0
   10.1168    6.9830    0.0000 C   0  0
    9.3858    7.4006    0.0000 C   0  0
    8.6549    7.4006    0.0000 C   0  0
    7.9239    6.9830    0.0000 C   0  0
    7.1929    7.4006    0.0000 C   0  0
    6.4619    6.9830    0.0000 C   0  0
    5.7310    7.4006    0.0000 C   0  0
    5.0000    6.9830    0.0000 C   0  0
   23.1079   10.0869    0.0000 C   0  0
   22.3769    9.6682    0.0000 C   0  0
   21.6459   10.0869    0.0000 C   0  0
   20.9149    9.6682    0.0000 C   0  0
   20.1840   10.0869    0.0000 C   0  0
   19.4530   10.0869    0.0000 C   0  0
   18.7220    9.6682    0.0000 C   0  0
   17.9910   10.0869    0.0000 C   0  0
   17.2601   10.0869    0.0000 C   0  0
   16.5291    9.6682    0.0000 C   0  0
   15.7981   10.0869    0.0000 C   0  0
   15.0671   10.0869    0.0000 C   0  0
   14.3362    9.6682    0.0000 C   0  0
   13.6052   10.0869    0.0000 C   0  0
   12.8742   10.0869    0.0000 C   0  0
   12.1432    9.6682    0.0000 C   0  0
   11.4123   10.0869    0.0000 C   0  0
   10.6813   10.0869    0.0000 C   0  0
    9.9503    9.6682    0.0000 C   0  0
    9.2193   10.0869    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012591

> <Synonyms>
LMGL03012591

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012591

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25270

> <Molecular_Formula>
C69H112O6

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1036.84589

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2794    7.4050    0.0000 C   0  0
   22.5526    6.9866    0.0000 C   0  0  1  0  0  0
   21.8261    7.4050    0.0000 C   0  0
   21.0992    6.9866    0.0000 O   0  0
   20.3727    7.4050    0.0000 C   0  0
   20.3727    8.2448    0.0000 O   0  0
   22.1326    6.2600    0.0000 O   0  0
   21.4060    5.8400    0.0000 C   0  0
   21.4060    5.0000    0.0000 O   0  0
   20.6795    6.2600    0.0000 C   0  0
   19.6461    6.9866    0.0000 C   0  0
   23.2794    8.2441    0.0000 O   0  0
   23.8727    8.8375    0.0000 C   0  0
   23.8727    9.6766    0.0000 C   0  0
   24.5994    8.4179    0.0000 O   0  0
   19.9473    5.8400    0.0000 C   0  0
   19.2150    6.2600    0.0000 C   0  0
   18.4827    6.2600    0.0000 C   0  0
   17.7503    5.8400    0.0000 C   0  0
   17.0180    6.2600    0.0000 C   0  0
   16.2857    6.2600    0.0000 C   0  0
   15.5534    5.8400    0.0000 C   0  0
   14.8211    6.2600    0.0000 C   0  0
   14.0888    6.2600    0.0000 C   0  0
   13.3565    5.8400    0.0000 C   0  0
   12.6242    6.2600    0.0000 C   0  0
   11.8919    6.2600    0.0000 C   0  0
   11.1595    5.8400    0.0000 C   0  0
   10.4272    6.2600    0.0000 C   0  0
    9.6949    6.2600    0.0000 C   0  0
    8.9626    5.8400    0.0000 C   0  0
    8.2303    6.2600    0.0000 C   0  0
    7.4980    6.2600    0.0000 C   0  0
    6.7657    5.8400    0.0000 C   0  0
    6.0334    6.2600    0.0000 C   0  0
   18.9139    7.4050    0.0000 C   0  0
   18.1816    6.9866    0.0000 C   0  0
   17.4493    7.4050    0.0000 C   0  0
   16.7170    6.9866    0.0000 C   0  0
   15.9847    7.4050    0.0000 C   0  0
   15.2524    6.9866    0.0000 C   0  0
   14.5200    7.4050    0.0000 C   0  0
   13.7877    6.9866    0.0000 C   0  0
   13.0554    7.4050    0.0000 C   0  0
   12.3231    6.9866    0.0000 C   0  0
   11.5908    7.4050    0.0000 C   0  0
   10.8585    6.9866    0.0000 C   0  0
   10.1262    7.4050    0.0000 C   0  0
    9.3939    6.9866    0.0000 C   0  0
    8.6616    7.4050    0.0000 C   0  0
    7.9292    6.9866    0.0000 C   0  0
    7.1969    7.4050    0.0000 C   0  0
    6.4646    6.9866    0.0000 C   0  0
    5.7323    7.4050    0.0000 C   0  0
    5.0000    6.9866    0.0000 C   0  0
   23.1410   10.0962    0.0000 C   0  0
   22.4087    9.6767    0.0000 C   0  0
   21.6763    9.6767    0.0000 C   0  0
   20.9440   10.0962    0.0000 C   0  0
   20.2117    9.6767    0.0000 C   0  0
   19.4794    9.6767    0.0000 C   0  0
   18.7471   10.0962    0.0000 C   0  0
   18.0148    9.6767    0.0000 C   0  0
   17.2825    9.6767    0.0000 C   0  0
   16.5502   10.0962    0.0000 C   0  0
   15.8179    9.6767    0.0000 C   0  0
   15.0855    9.6767    0.0000 C   0  0
   14.3532   10.0962    0.0000 C   0  0
   13.6209    9.6767    0.0000 C   0  0
   12.8886    9.6767    0.0000 C   0  0
   12.1563   10.0962    0.0000 C   0  0
   11.4240    9.6767    0.0000 C   0  0
   10.6917    9.6767    0.0000 C   0  0
    9.9594   10.0962    0.0000 C   0  0
    9.2271    9.6767    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012592

> <Synonyms>
LMGL03012592

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012592

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25271

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2792    7.4050    0.0000 C   0  0
   22.5524    6.9866    0.0000 C   0  0  1  0  0  0
   21.8259    7.4050    0.0000 C   0  0
   21.0990    6.9866    0.0000 O   0  0
   20.3725    7.4050    0.0000 C   0  0
   20.3725    8.2448    0.0000 O   0  0
   22.1324    6.2600    0.0000 O   0  0
   21.4058    5.8400    0.0000 C   0  0
   21.4058    5.0000    0.0000 O   0  0
   20.6793    6.2600    0.0000 C   0  0
   19.6459    6.9866    0.0000 C   0  0
   23.2792    8.2441    0.0000 O   0  0
   23.8724    8.8375    0.0000 C   0  0
   23.8724    9.6766    0.0000 C   0  0
   24.5991    8.4178    0.0000 O   0  0
   19.9471    5.8400    0.0000 C   0  0
   19.2148    6.2600    0.0000 C   0  0
   18.4825    5.8400    0.0000 C   0  0
   17.7502    6.2600    0.0000 C   0  0
   17.0179    5.8400    0.0000 C   0  0
   16.2856    5.8400    0.0000 C   0  0
   15.5533    6.2600    0.0000 C   0  0
   14.8210    5.8400    0.0000 C   0  0
   14.0887    5.8400    0.0000 C   0  0
   13.3564    6.2600    0.0000 C   0  0
   12.6241    5.8400    0.0000 C   0  0
   11.8918    5.8400    0.0000 C   0  0
   11.1595    6.2600    0.0000 C   0  0
   10.4272    5.8400    0.0000 C   0  0
    9.6949    5.8400    0.0000 C   0  0
    8.9626    6.2600    0.0000 C   0  0
    8.2303    5.8400    0.0000 C   0  0
    7.4980    5.8400    0.0000 C   0  0
    6.7657    6.2600    0.0000 C   0  0
    6.0334    5.8400    0.0000 C   0  0
   18.9137    7.4050    0.0000 C   0  0
   18.1814    6.9866    0.0000 C   0  0
   17.4491    7.4050    0.0000 C   0  0
   16.7168    6.9866    0.0000 C   0  0
   15.9845    7.4050    0.0000 C   0  0
   15.2522    6.9866    0.0000 C   0  0
   14.5199    7.4050    0.0000 C   0  0
   13.7876    6.9866    0.0000 C   0  0
   13.0553    7.4050    0.0000 C   0  0
   12.3230    6.9866    0.0000 C   0  0
   11.5907    7.4050    0.0000 C   0  0
   10.8584    7.4050    0.0000 C   0  0
   10.1261    6.9866    0.0000 C   0  0
    9.3938    7.4050    0.0000 C   0  0
    8.6615    6.9866    0.0000 C   0  0
    7.9292    7.4050    0.0000 C   0  0
    7.1969    6.9866    0.0000 C   0  0
    6.4646    7.4050    0.0000 C   0  0
    5.7323    6.9866    0.0000 C   0  0
    5.0000    7.4050    0.0000 C   0  0
   23.1407   10.0961    0.0000 C   0  0
   22.4084    9.6767    0.0000 C   0  0
   21.6761    9.6767    0.0000 C   0  0
   20.9438   10.0961    0.0000 C   0  0
   20.2115    9.6767    0.0000 C   0  0
   19.4792    9.6767    0.0000 C   0  0
   18.7469   10.0961    0.0000 C   0  0
   18.0146    9.6767    0.0000 C   0  0
   17.2823    9.6767    0.0000 C   0  0
   16.5500   10.0961    0.0000 C   0  0
   15.8177    9.6767    0.0000 C   0  0
   15.0854    9.6767    0.0000 C   0  0
   14.3531   10.0961    0.0000 C   0  0
   13.6208    9.6767    0.0000 C   0  0
   12.8885    9.6767    0.0000 C   0  0
   12.1562   10.0961    0.0000 C   0  0
   11.4239    9.6767    0.0000 C   0  0
   10.6916    9.6767    0.0000 C   0  0
    9.9593   10.0961    0.0000 C   0  0
    9.2270    9.6767    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012593

> <Synonyms>
LMGL03012593

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012593

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25272

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3118    7.4093    0.0000 C   0  0
   22.5837    6.9901    0.0000 C   0  0  1  0  0  0
   21.8559    7.4093    0.0000 C   0  0
   21.1278    6.9901    0.0000 O   0  0
   20.4000    7.4093    0.0000 C   0  0
   20.4000    8.2506    0.0000 O   0  0
   22.1630    6.2622    0.0000 O   0  0
   21.4351    5.8415    0.0000 C   0  0
   21.4351    5.0000    0.0000 O   0  0
   20.7073    6.2622    0.0000 C   0  0
   19.6721    6.9901    0.0000 C   0  0
   23.3118    8.2499    0.0000 O   0  0
   23.9062    8.8443    0.0000 C   0  0
   23.9062    9.6849    0.0000 C   0  0
   24.6342    8.4239    0.0000 O   0  0
   19.9738    5.8415    0.0000 C   0  0
   19.2402    6.2622    0.0000 C   0  0
   18.5066    5.8415    0.0000 C   0  0
   17.7730    6.2622    0.0000 C   0  0
   17.0394    5.8415    0.0000 C   0  0
   16.3057    5.8415    0.0000 C   0  0
   15.5721    6.2622    0.0000 C   0  0
   14.8385    5.8415    0.0000 C   0  0
   14.1049    5.8415    0.0000 C   0  0
   13.3713    6.2622    0.0000 C   0  0
   12.6377    5.8415    0.0000 C   0  0
   11.9041    5.8415    0.0000 C   0  0
   11.1705    6.2622    0.0000 C   0  0
   10.4369    5.8415    0.0000 C   0  0
    9.7033    5.8415    0.0000 C   0  0
    8.9696    6.2622    0.0000 C   0  0
    8.2360    5.8415    0.0000 C   0  0
    7.5024    6.2622    0.0000 C   0  0
    6.7688    5.8415    0.0000 C   0  0
    6.0352    6.2622    0.0000 C   0  0
   18.9386    7.4093    0.0000 C   0  0
   18.2050    6.9901    0.0000 C   0  0
   17.4714    7.4093    0.0000 C   0  0
   16.7378    6.9901    0.0000 C   0  0
   16.0042    7.4093    0.0000 C   0  0
   15.2705    6.9901    0.0000 C   0  0
   14.5369    7.4093    0.0000 C   0  0
   13.8033    6.9901    0.0000 C   0  0
   13.0697    6.9901    0.0000 C   0  0
   12.3361    7.4093    0.0000 C   0  0
   11.6025    6.9901    0.0000 C   0  0
   10.8689    6.9901    0.0000 C   0  0
   10.1353    7.4093    0.0000 C   0  0
    9.4017    6.9901    0.0000 C   0  0
    8.6681    6.9901    0.0000 C   0  0
    7.9344    7.4093    0.0000 C   0  0
    7.2008    6.9901    0.0000 C   0  0
    6.4672    7.4093    0.0000 C   0  0
    5.7336    6.9901    0.0000 C   0  0
    5.0000    7.4093    0.0000 C   0  0
   23.1732   10.1052    0.0000 C   0  0
   22.4395    9.6850    0.0000 C   0  0
   21.7059    9.6850    0.0000 C   0  0
   20.9723   10.1052    0.0000 C   0  0
   20.2387    9.6850    0.0000 C   0  0
   19.5051    9.6850    0.0000 C   0  0
   18.7715   10.1052    0.0000 C   0  0
   18.0379    9.6850    0.0000 C   0  0
   17.3043    9.6850    0.0000 C   0  0
   16.5707   10.1052    0.0000 C   0  0
   15.8371    9.6850    0.0000 C   0  0
   15.1034    9.6850    0.0000 C   0  0
   14.3698   10.1052    0.0000 C   0  0
   13.6362    9.6850    0.0000 C   0  0
   12.9026    9.6850    0.0000 C   0  0
   12.1690   10.1052    0.0000 C   0  0
   11.4354    9.6850    0.0000 C   0  0
   10.7018    9.6850    0.0000 C   0  0
    9.9682   10.1052    0.0000 C   0  0
    9.2346    9.6850    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012594

> <Synonyms>
LMGL03012594

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012594

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25273

> <Molecular_Formula>
C69H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.81459

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2131    7.3963    0.0000 C   0  0
   22.4889    6.9794    0.0000 C   0  0  1  0  0  0
   21.7650    7.3963    0.0000 C   0  0
   21.0408    6.9794    0.0000 O   0  0
   20.3170    7.3963    0.0000 C   0  0
   20.3170    8.2331    0.0000 O   0  0
   22.0705    6.2554    0.0000 O   0  0
   21.3465    5.8370    0.0000 C   0  0
   21.3465    5.0000    0.0000 O   0  0
   20.6226    6.2554    0.0000 C   0  0
   19.5930    6.9794    0.0000 C   0  0
   23.2131    8.2324    0.0000 O   0  0
   23.8042    8.8236    0.0000 C   0  0
   23.8042    9.6597    0.0000 C   0  0
   24.5283    8.4055    0.0000 O   0  0
   19.8931    5.8370    0.0000 C   0  0
   19.1634    6.2554    0.0000 C   0  0
   18.4338    5.8370    0.0000 C   0  0
   17.7041    6.2554    0.0000 C   0  0
   16.9744    5.8370    0.0000 C   0  0
   16.2448    6.2554    0.0000 C   0  0
   15.5151    5.8370    0.0000 C   0  0
   14.7855    6.2554    0.0000 C   0  0
   14.0558    5.8370    0.0000 C   0  0
   13.3262    6.2554    0.0000 C   0  0
   12.5965    5.8370    0.0000 C   0  0
   11.8669    5.8370    0.0000 C   0  0
   11.1372    6.2554    0.0000 C   0  0
   10.4075    5.8370    0.0000 C   0  0
    9.6779    5.8370    0.0000 C   0  0
    8.9482    6.2554    0.0000 C   0  0
    8.2186    5.8370    0.0000 C   0  0
    7.4889    6.2554    0.0000 C   0  0
    6.7593    5.8370    0.0000 C   0  0
    6.0296    6.2554    0.0000 C   0  0
   18.8634    7.3963    0.0000 C   0  0
   18.1338    6.9794    0.0000 C   0  0
   17.4041    7.3963    0.0000 C   0  0
   16.6745    6.9794    0.0000 C   0  0
   15.9448    7.3963    0.0000 C   0  0
   15.2152    6.9794    0.0000 C   0  0
   14.4855    7.3963    0.0000 C   0  0
   13.7559    6.9794    0.0000 C   0  0
   13.0262    7.3963    0.0000 C   0  0
   12.2965    6.9794    0.0000 C   0  0
   11.5669    7.3963    0.0000 C   0  0
   10.8372    7.3963    0.0000 C   0  0
   10.1076    6.9794    0.0000 C   0  0
    9.3779    7.3963    0.0000 C   0  0
    8.6483    7.3963    0.0000 C   0  0
    7.9186    6.9794    0.0000 C   0  0
    7.1890    7.3963    0.0000 C   0  0
    6.4593    6.9794    0.0000 C   0  0
    5.7297    7.3963    0.0000 C   0  0
    5.0000    6.9794    0.0000 C   0  0
   23.0752   10.0777    0.0000 C   0  0
   22.3455    9.6598    0.0000 C   0  0
   21.6159    9.6598    0.0000 C   0  0
   20.8862   10.0777    0.0000 C   0  0
   20.1565    9.6598    0.0000 C   0  0
   19.4269    9.6598    0.0000 C   0  0
   18.6972   10.0777    0.0000 C   0  0
   17.9676    9.6598    0.0000 C   0  0
   17.2379    9.6598    0.0000 C   0  0
   16.5083   10.0777    0.0000 C   0  0
   15.7786    9.6598    0.0000 C   0  0
   15.0490    9.6598    0.0000 C   0  0
   14.3193   10.0777    0.0000 C   0  0
   13.5897    9.6598    0.0000 C   0  0
   12.8600    9.6598    0.0000 C   0  0
   12.1303   10.0777    0.0000 C   0  0
   11.4007    9.6598    0.0000 C   0  0
   10.6710    9.6598    0.0000 C   0  0
    9.9414   10.0777    0.0000 C   0  0
    9.2117    9.6598    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012595

> <Synonyms>
LMGL03012595

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012595

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25274

> <Molecular_Formula>
C69H114O6

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.86154

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2790    7.4050    0.0000 C   0  0
   22.5522    6.9866    0.0000 C   0  0  1  0  0  0
   21.8257    7.4050    0.0000 C   0  0
   21.0989    6.9866    0.0000 O   0  0
   20.3724    7.4050    0.0000 C   0  0
   20.3724    8.2448    0.0000 O   0  0
   22.1323    6.2600    0.0000 O   0  0
   21.4057    5.8400    0.0000 C   0  0
   21.4057    5.0000    0.0000 O   0  0
   20.6792    6.2600    0.0000 C   0  0
   19.6458    6.9866    0.0000 C   0  0
   23.2790    8.2441    0.0000 O   0  0
   23.8723    8.8374    0.0000 C   0  0
   23.8723    9.6765    0.0000 C   0  0
   24.5990    8.4178    0.0000 O   0  0
   19.9470    5.8400    0.0000 C   0  0
   19.2147    6.2600    0.0000 C   0  0
   18.4824    5.8400    0.0000 C   0  0
   17.7501    6.2600    0.0000 C   0  0
   17.0178    5.8400    0.0000 C   0  0
   16.2855    5.8400    0.0000 C   0  0
   15.5532    6.2600    0.0000 C   0  0
   14.8209    5.8400    0.0000 C   0  0
   14.0886    5.8400    0.0000 C   0  0
   13.3563    6.2600    0.0000 C   0  0
   12.6240    5.8400    0.0000 C   0  0
   11.8917    5.8400    0.0000 C   0  0
   11.1594    6.2600    0.0000 C   0  0
   10.4271    5.8400    0.0000 C   0  0
    9.6948    5.8400    0.0000 C   0  0
    8.9625    6.2600    0.0000 C   0  0
    8.2302    5.8400    0.0000 C   0  0
    7.4979    5.8400    0.0000 C   0  0
    6.7656    6.2600    0.0000 C   0  0
    6.0334    5.8400    0.0000 C   0  0
   18.9136    7.4050    0.0000 C   0  0
   18.1813    6.9866    0.0000 C   0  0
   17.4490    7.4050    0.0000 C   0  0
   16.7167    6.9866    0.0000 C   0  0
   15.9844    7.4050    0.0000 C   0  0
   15.2521    6.9866    0.0000 C   0  0
   14.5198    7.4050    0.0000 C   0  0
   13.7876    6.9866    0.0000 C   0  0
   13.0553    7.4050    0.0000 C   0  0
   12.3230    6.9866    0.0000 C   0  0
   11.5907    7.4050    0.0000 C   0  0
   10.8584    7.4050    0.0000 C   0  0
   10.1261    6.9866    0.0000 C   0  0
    9.3938    7.4050    0.0000 C   0  0
    8.6615    7.4050    0.0000 C   0  0
    7.9292    6.9866    0.0000 C   0  0
    7.1969    7.4050    0.0000 C   0  0
    6.4646    6.9866    0.0000 C   0  0
    5.7323    7.4050    0.0000 C   0  0
    5.0000    6.9866    0.0000 C   0  0
   23.1406   10.0961    0.0000 C   0  0
   22.4083    9.6766    0.0000 C   0  0
   21.6760   10.0961    0.0000 C   0  0
   20.9437    9.6766    0.0000 C   0  0
   20.2114   10.0961    0.0000 C   0  0
   19.4791   10.0961    0.0000 C   0  0
   18.7468    9.6766    0.0000 C   0  0
   18.0145   10.0961    0.0000 C   0  0
   17.2822   10.0961    0.0000 C   0  0
   16.5499    9.6766    0.0000 C   0  0
   15.8176   10.0961    0.0000 C   0  0
   15.0853   10.0961    0.0000 C   0  0
   14.3530    9.6766    0.0000 C   0  0
   13.6208   10.0961    0.0000 C   0  0
   12.8885   10.0961    0.0000 C   0  0
   12.1562    9.6766    0.0000 C   0  0
   11.4239   10.0961    0.0000 C   0  0
   10.6916   10.0961    0.0000 C   0  0
    9.9593    9.6766    0.0000 C   0  0
    9.2270   10.0961    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012596

> <Synonyms>
LMGL03012596

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012596

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25275

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3117    7.4093    0.0000 C   0  0
   22.5836    6.9901    0.0000 C   0  0  1  0  0  0
   21.8558    7.4093    0.0000 C   0  0
   21.1277    6.9901    0.0000 O   0  0
   20.3999    7.4093    0.0000 C   0  0
   20.3999    8.2506    0.0000 O   0  0
   22.1629    6.2622    0.0000 O   0  0
   21.4350    5.8415    0.0000 C   0  0
   21.4350    5.0000    0.0000 O   0  0
   20.7072    6.2622    0.0000 C   0  0
   19.6720    6.9901    0.0000 C   0  0
   23.3117    8.2499    0.0000 O   0  0
   23.9060    8.8443    0.0000 C   0  0
   23.9060    9.6849    0.0000 C   0  0
   24.6340    8.4239    0.0000 O   0  0
   19.9737    5.8415    0.0000 C   0  0
   19.2401    6.2622    0.0000 C   0  0
   18.5065    5.8415    0.0000 C   0  0
   17.7729    6.2622    0.0000 C   0  0
   17.0393    5.8415    0.0000 C   0  0
   16.3057    5.8415    0.0000 C   0  0
   15.5721    6.2622    0.0000 C   0  0
   14.8384    5.8415    0.0000 C   0  0
   14.1048    5.8415    0.0000 C   0  0
   13.3712    6.2622    0.0000 C   0  0
   12.6376    5.8415    0.0000 C   0  0
   11.9040    5.8415    0.0000 C   0  0
   11.1704    6.2622    0.0000 C   0  0
   10.4368    5.8415    0.0000 C   0  0
    9.7032    5.8415    0.0000 C   0  0
    8.9696    6.2622    0.0000 C   0  0
    8.2360    5.8415    0.0000 C   0  0
    7.5024    6.2622    0.0000 C   0  0
    6.7688    5.8415    0.0000 C   0  0
    6.0352    6.2622    0.0000 C   0  0
   18.9385    7.4093    0.0000 C   0  0
   18.2049    6.9901    0.0000 C   0  0
   17.4713    7.4093    0.0000 C   0  0
   16.7377    6.9901    0.0000 C   0  0
   16.0041    7.4093    0.0000 C   0  0
   15.2705    7.4093    0.0000 C   0  0
   14.5369    6.9901    0.0000 C   0  0
   13.8033    7.4093    0.0000 C   0  0
   13.0696    7.4093    0.0000 C   0  0
   12.3360    6.9901    0.0000 C   0  0
   11.6024    7.4093    0.0000 C   0  0
   10.8688    7.4093    0.0000 C   0  0
   10.1352    6.9901    0.0000 C   0  0
    9.4016    7.4093    0.0000 C   0  0
    8.6680    7.4093    0.0000 C   0  0
    7.9344    6.9901    0.0000 C   0  0
    7.2008    7.4093    0.0000 C   0  0
    6.4672    6.9901    0.0000 C   0  0
    5.7336    7.4093    0.0000 C   0  0
    5.0000    6.9901    0.0000 C   0  0
   23.1730   10.1052    0.0000 C   0  0
   22.4394    9.6850    0.0000 C   0  0
   21.7058   10.1052    0.0000 C   0  0
   20.9722    9.6850    0.0000 C   0  0
   20.2386   10.1052    0.0000 C   0  0
   19.5050   10.1052    0.0000 C   0  0
   18.7714    9.6850    0.0000 C   0  0
   18.0378   10.1052    0.0000 C   0  0
   17.3042   10.1052    0.0000 C   0  0
   16.5706    9.6850    0.0000 C   0  0
   15.8370   10.1052    0.0000 C   0  0
   15.1034   10.1052    0.0000 C   0  0
   14.3698    9.6850    0.0000 C   0  0
   13.6362   10.1052    0.0000 C   0  0
   12.9025   10.1052    0.0000 C   0  0
   12.1689    9.6850    0.0000 C   0  0
   11.4353   10.1052    0.0000 C   0  0
   10.7017   10.1052    0.0000 C   0  0
    9.9681    9.6850    0.0000 C   0  0
    9.2345   10.1052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012597

> <Synonyms>
LMGL03012597

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012597

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25276

> <Molecular_Formula>
C69H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.81459

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3123    7.4094    0.0000 C   0  0
   22.5842    6.9902    0.0000 C   0  0  1  0  0  0
   21.8563    7.4094    0.0000 C   0  0
   21.1282    6.9902    0.0000 O   0  0
   20.4004    7.4094    0.0000 C   0  0
   20.4004    8.2507    0.0000 O   0  0
   22.1634    6.2622    0.0000 O   0  0
   21.4355    5.8415    0.0000 C   0  0
   21.4355    5.0000    0.0000 O   0  0
   20.7077    6.2622    0.0000 C   0  0
   19.6725    6.9902    0.0000 C   0  0
   23.3123    8.2500    0.0000 O   0  0
   23.9066    8.8444    0.0000 C   0  0
   23.9066    9.6850    0.0000 C   0  0
   24.6346    8.4240    0.0000 O   0  0
   19.9742    5.8415    0.0000 C   0  0
   19.2405    6.2622    0.0000 C   0  0
   18.5069    6.2622    0.0000 C   0  0
   17.7733    5.8415    0.0000 C   0  0
   17.0397    6.2622    0.0000 C   0  0
   16.3060    6.2622    0.0000 C   0  0
   15.5724    5.8415    0.0000 C   0  0
   14.8388    6.2622    0.0000 C   0  0
   14.1051    6.2622    0.0000 C   0  0
   13.3715    5.8415    0.0000 C   0  0
   12.6379    6.2622    0.0000 C   0  0
   11.9043    6.2622    0.0000 C   0  0
   11.1706    5.8415    0.0000 C   0  0
   10.4370    6.2622    0.0000 C   0  0
    9.7034    6.2622    0.0000 C   0  0
    8.9697    5.8415    0.0000 C   0  0
    8.2361    6.2622    0.0000 C   0  0
    7.5025    6.2622    0.0000 C   0  0
    6.7689    5.8415    0.0000 C   0  0
    6.0352    6.2622    0.0000 C   0  0
   18.9389    7.4094    0.0000 C   0  0
   18.2053    6.9902    0.0000 C   0  0
   17.4717    7.4094    0.0000 C   0  0
   16.7381    6.9902    0.0000 C   0  0
   16.0044    7.4094    0.0000 C   0  0
   15.2708    6.9902    0.0000 C   0  0
   14.5372    7.4094    0.0000 C   0  0
   13.8035    6.9902    0.0000 C   0  0
   13.0699    7.4094    0.0000 C   0  0
   12.3363    6.9902    0.0000 C   0  0
   11.6027    7.4094    0.0000 C   0  0
   10.8690    7.4094    0.0000 C   0  0
   10.1354    6.9902    0.0000 C   0  0
    9.4018    7.4094    0.0000 C   0  0
    8.6681    6.9902    0.0000 C   0  0
    7.9345    7.4094    0.0000 C   0  0
    7.2009    6.9902    0.0000 C   0  0
    6.4673    7.4094    0.0000 C   0  0
    5.7336    6.9902    0.0000 C   0  0
    5.0000    7.4094    0.0000 C   0  0
   23.1736   10.1053    0.0000 C   0  0
   22.4400    9.6851    0.0000 C   0  0
   21.7063    9.6851    0.0000 C   0  0
   20.9727   10.1053    0.0000 C   0  0
   20.2391    9.6851    0.0000 C   0  0
   19.5055    9.6851    0.0000 C   0  0
   18.7718   10.1053    0.0000 C   0  0
   18.0382    9.6851    0.0000 C   0  0
   17.3046    9.6851    0.0000 C   0  0
   16.5709   10.1053    0.0000 C   0  0
   15.8373    9.6851    0.0000 C   0  0
   15.1037    9.6851    0.0000 C   0  0
   14.3701   10.1053    0.0000 C   0  0
   13.6364    9.6851    0.0000 C   0  0
   12.9028    9.6851    0.0000 C   0  0
   12.1692   10.1053    0.0000 C   0  0
   11.4356    9.6851    0.0000 C   0  0
   10.7019    9.6851    0.0000 C   0  0
    9.9683   10.1053    0.0000 C   0  0
    9.2347    9.6851    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012598

> <Synonyms>
LMGL03012598

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012598

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25277

> <Molecular_Formula>
C69H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.81459

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3451    7.4137    0.0000 C   0  0
   22.6156    6.9937    0.0000 C   0  0  1  0  0  0
   21.8865    7.4137    0.0000 C   0  0
   21.1571    6.9937    0.0000 O   0  0
   20.4280    7.4137    0.0000 C   0  0
   20.4280    8.2565    0.0000 O   0  0
   22.1942    6.2645    0.0000 O   0  0
   21.4649    5.8430    0.0000 C   0  0
   21.4649    5.0000    0.0000 O   0  0
   20.7358    6.2645    0.0000 C   0  0
   19.6987    6.9937    0.0000 C   0  0
   23.3451    8.2558    0.0000 O   0  0
   23.9405    8.8513    0.0000 C   0  0
   23.9405    9.6934    0.0000 C   0  0
   24.6698    8.4301    0.0000 O   0  0
   20.0010    5.8430    0.0000 C   0  0
   19.2660    6.2645    0.0000 C   0  0
   18.5311    5.8430    0.0000 C   0  0
   17.7961    6.2645    0.0000 C   0  0
   17.0612    5.8430    0.0000 C   0  0
   16.3263    5.8430    0.0000 C   0  0
   15.5913    6.2645    0.0000 C   0  0
   14.8564    5.8430    0.0000 C   0  0
   14.1214    5.8430    0.0000 C   0  0
   13.3865    6.2645    0.0000 C   0  0
   12.6516    5.8430    0.0000 C   0  0
   11.9166    5.8430    0.0000 C   0  0
   11.1817    6.2645    0.0000 C   0  0
   10.4467    5.8430    0.0000 C   0  0
    9.7118    5.8430    0.0000 C   0  0
    8.9768    6.2645    0.0000 C   0  0
    8.2419    5.8430    0.0000 C   0  0
    7.5070    5.8430    0.0000 C   0  0
    6.7720    6.2645    0.0000 C   0  0
    6.0371    5.8430    0.0000 C   0  0
   18.9639    7.4137    0.0000 C   0  0
   18.2289    6.9937    0.0000 C   0  0
   17.4940    7.4137    0.0000 C   0  0
   16.7591    6.9937    0.0000 C   0  0
   16.0241    7.4137    0.0000 C   0  0
   15.2892    6.9937    0.0000 C   0  0
   14.5542    7.4137    0.0000 C   0  0
   13.8193    6.9937    0.0000 C   0  0
   13.0844    6.9937    0.0000 C   0  0
   12.3494    7.4137    0.0000 C   0  0
   11.6145    6.9937    0.0000 C   0  0
   10.8795    6.9937    0.0000 C   0  0
   10.1446    7.4137    0.0000 C   0  0
    9.4096    6.9937    0.0000 C   0  0
    8.6747    6.9937    0.0000 C   0  0
    7.9398    7.4137    0.0000 C   0  0
    7.2048    6.9937    0.0000 C   0  0
    6.4699    7.4137    0.0000 C   0  0
    5.7349    6.9937    0.0000 C   0  0
    5.0000    7.4137    0.0000 C   0  0
   23.2061   10.1145    0.0000 C   0  0
   22.4712    9.6935    0.0000 C   0  0
   21.7362    9.6935    0.0000 C   0  0
   21.0013   10.1145    0.0000 C   0  0
   20.2664    9.6935    0.0000 C   0  0
   19.5314    9.6935    0.0000 C   0  0
   18.7965   10.1145    0.0000 C   0  0
   18.0615    9.6935    0.0000 C   0  0
   17.3266    9.6935    0.0000 C   0  0
   16.5917   10.1145    0.0000 C   0  0
   15.8567    9.6935    0.0000 C   0  0
   15.1218    9.6935    0.0000 C   0  0
   14.3868   10.1145    0.0000 C   0  0
   13.6519    9.6935    0.0000 C   0  0
   12.9170    9.6935    0.0000 C   0  0
   12.1820   10.1145    0.0000 C   0  0
   11.4471    9.6935    0.0000 C   0  0
   10.7121    9.6935    0.0000 C   0  0
    9.9772   10.1145    0.0000 C   0  0
    9.2422    9.6935    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012599

> <Synonyms>
LMGL03012599

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012599

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25278

> <Molecular_Formula>
C69H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.79894

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.2789    7.4050    0.0000 C   0  0
   22.5521    6.9865    0.0000 C   0  0  1  0  0  0
   21.8256    7.4050    0.0000 C   0  0
   21.0989    6.9865    0.0000 O   0  0
   20.3724    7.4050    0.0000 C   0  0
   20.3724    8.2448    0.0000 O   0  0
   22.1322    6.2600    0.0000 O   0  0
   21.4056    5.8400    0.0000 C   0  0
   21.4056    5.0000    0.0000 O   0  0
   20.6791    6.2600    0.0000 C   0  0
   19.6458    6.9865    0.0000 C   0  0
   23.2789    8.2441    0.0000 O   0  0
   23.8722    8.8374    0.0000 C   0  0
   23.8722    9.6765    0.0000 C   0  0
   24.5989    8.4178    0.0000 O   0  0
   19.9469    5.8400    0.0000 C   0  0
   19.2146    6.2600    0.0000 C   0  0
   18.4823    5.8400    0.0000 C   0  0
   17.7500    6.2600    0.0000 C   0  0
   17.0177    5.8400    0.0000 C   0  0
   16.2854    5.8400    0.0000 C   0  0
   15.5532    6.2600    0.0000 C   0  0
   14.8209    5.8400    0.0000 C   0  0
   14.0886    5.8400    0.0000 C   0  0
   13.3563    6.2600    0.0000 C   0  0
   12.6240    5.8400    0.0000 C   0  0
   11.8917    5.8400    0.0000 C   0  0
   11.1594    6.2600    0.0000 C   0  0
   10.4271    5.8400    0.0000 C   0  0
    9.6948    5.8400    0.0000 C   0  0
    8.9625    6.2600    0.0000 C   0  0
    8.2302    5.8400    0.0000 C   0  0
    7.4979    6.2600    0.0000 C   0  0
    6.7656    5.8400    0.0000 C   0  0
    6.0333    6.2600    0.0000 C   0  0
   18.9136    7.4050    0.0000 C   0  0
   18.1813    6.9865    0.0000 C   0  0
   17.4490    7.4050    0.0000 C   0  0
   16.7167    6.9865    0.0000 C   0  0
   15.9844    7.4050    0.0000 C   0  0
   15.2521    6.9865    0.0000 C   0  0
   14.5198    7.4050    0.0000 C   0  0
   13.7875    6.9865    0.0000 C   0  0
   13.0552    7.4050    0.0000 C   0  0
   12.3229    6.9865    0.0000 C   0  0
   11.5906    7.4050    0.0000 C   0  0
   10.8583    7.4050    0.0000 C   0  0
   10.1260    6.9865    0.0000 C   0  0
    9.3938    7.4050    0.0000 C   0  0
    8.6615    7.4050    0.0000 C   0  0
    7.9292    6.9865    0.0000 C   0  0
    7.1969    7.4050    0.0000 C   0  0
    6.4646    6.9865    0.0000 C   0  0
    5.7323    7.4050    0.0000 C   0  0
    5.0000    6.9865    0.0000 C   0  0
   23.1405   10.0960    0.0000 C   0  0
   22.4082    9.6766    0.0000 C   0  0
   21.6759    9.6766    0.0000 C   0  0
   20.9436   10.0960    0.0000 C   0  0
   20.2114    9.6766    0.0000 C   0  0
   19.4791    9.6766    0.0000 C   0  0
   18.7468   10.0960    0.0000 C   0  0
   18.0145    9.6766    0.0000 C   0  0
   17.2822    9.6766    0.0000 C   0  0
   16.5499   10.0960    0.0000 C   0  0
   15.8176    9.6766    0.0000 C   0  0
   15.0853    9.6766    0.0000 C   0  0
   14.3530   10.0960    0.0000 C   0  0
   13.6207    9.6766    0.0000 C   0  0
   12.8884    9.6766    0.0000 C   0  0
   12.1561   10.0960    0.0000 C   0  0
   11.4238    9.6766    0.0000 C   0  0
   10.6915    9.6766    0.0000 C   0  0
    9.9592   10.0960    0.0000 C   0  0
    9.2270    9.6766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012600

> <Synonyms>
LMGL03012600

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012600

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25279

> <Molecular_Formula>
C69H110O6

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.83024

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3449    7.4137    0.0000 C   0  0
   22.6155    6.9937    0.0000 C   0  0  1  0  0  0
   21.8864    7.4137    0.0000 C   0  0
   21.1569    6.9937    0.0000 O   0  0
   20.4278    7.4137    0.0000 C   0  0
   20.4278    8.2565    0.0000 O   0  0
   22.1940    6.2645    0.0000 O   0  0
   21.4648    5.8430    0.0000 C   0  0
   21.4648    5.0000    0.0000 O   0  0
   20.7357    6.2645    0.0000 C   0  0
   19.6986    6.9937    0.0000 C   0  0
   23.3449    8.2558    0.0000 O   0  0
   23.9403    8.8513    0.0000 C   0  0
   23.9403    9.6934    0.0000 C   0  0
   24.6696    8.4301    0.0000 O   0  0
   20.0008    5.8430    0.0000 C   0  0
   19.2659    6.2645    0.0000 C   0  0
   18.5310    5.8430    0.0000 C   0  0
   17.7960    6.2645    0.0000 C   0  0
   17.0611    5.8430    0.0000 C   0  0
   16.3262    5.8430    0.0000 C   0  0
   15.5912    6.2645    0.0000 C   0  0
   14.8563    5.8430    0.0000 C   0  0
   14.1214    5.8430    0.0000 C   0  0
   13.3864    6.2645    0.0000 C   0  0
   12.6515    5.8430    0.0000 C   0  0
   11.9166    5.8430    0.0000 C   0  0
   11.1816    6.2645    0.0000 C   0  0
   10.4467    5.8430    0.0000 C   0  0
    9.7118    5.8430    0.0000 C   0  0
    8.9768    6.2645    0.0000 C   0  0
    8.2419    5.8430    0.0000 C   0  0
    7.5069    5.8430    0.0000 C   0  0
    6.7720    6.2645    0.0000 C   0  0
    6.0371    5.8430    0.0000 C   0  0
   18.9638    7.4137    0.0000 C   0  0
   18.2288    6.9937    0.0000 C   0  0
   17.4939    7.4137    0.0000 C   0  0
   16.7590    6.9937    0.0000 C   0  0
   16.0240    7.4137    0.0000 C   0  0
   15.2891    7.4137    0.0000 C   0  0
   14.5542    6.9937    0.0000 C   0  0
   13.8192    7.4137    0.0000 C   0  0
   13.0843    7.4137    0.0000 C   0  0
   12.3494    6.9937    0.0000 C   0  0
   11.6144    7.4137    0.0000 C   0  0
   10.8795    7.4137    0.0000 C   0  0
   10.1445    6.9937    0.0000 C   0  0
    9.4096    7.4137    0.0000 C   0  0
    8.6747    7.4137    0.0000 C   0  0
    7.9397    6.9937    0.0000 C   0  0
    7.2048    7.4137    0.0000 C   0  0
    6.4699    6.9937    0.0000 C   0  0
    5.7349    7.4137    0.0000 C   0  0
    5.0000    6.9937    0.0000 C   0  0
   23.2060   10.1144    0.0000 C   0  0
   22.4710    9.6935    0.0000 C   0  0
   21.7361   10.1144    0.0000 C   0  0
   21.0012    9.6935    0.0000 C   0  0
   20.2662   10.1144    0.0000 C   0  0
   19.5313   10.1144    0.0000 C   0  0
   18.7964    9.6935    0.0000 C   0  0
   18.0614   10.1144    0.0000 C   0  0
   17.3265   10.1144    0.0000 C   0  0
   16.5916    9.6935    0.0000 C   0  0
   15.8566   10.1144    0.0000 C   0  0
   15.1217   10.1144    0.0000 C   0  0
   14.3868    9.6935    0.0000 C   0  0
   13.6518   10.1144    0.0000 C   0  0
   12.9169   10.1144    0.0000 C   0  0
   12.1820    9.6935    0.0000 C   0  0
   11.4470   10.1144    0.0000 C   0  0
   10.7121   10.1144    0.0000 C   0  0
    9.9771    9.6935    0.0000 C   0  0
    9.2422   10.1144    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012601

> <Synonyms>
LMGL03012601

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012601

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25280

> <Molecular_Formula>
C69H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.79894

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3784    7.4181    0.0000 C   0  0
   22.6476    6.9974    0.0000 C   0  0  1  0  0  0
   21.9172    7.4181    0.0000 C   0  0
   21.1864    6.9974    0.0000 O   0  0
   20.4560    7.4181    0.0000 C   0  0
   20.4560    8.2624    0.0000 O   0  0
   22.2254    6.2668    0.0000 O   0  0
   21.4949    5.8446    0.0000 C   0  0
   21.4949    5.0000    0.0000 O   0  0
   20.7644    6.2668    0.0000 C   0  0
   19.7254    6.9974    0.0000 C   0  0
   23.3784    8.2617    0.0000 O   0  0
   23.9749    8.8583    0.0000 C   0  0
   23.9749    9.7020    0.0000 C   0  0
   24.7055    8.4364    0.0000 O   0  0
   20.0282    5.8446    0.0000 C   0  0
   19.2920    6.2668    0.0000 C   0  0
   18.5557    6.2668    0.0000 C   0  0
   17.8194    5.8446    0.0000 C   0  0
   17.0831    6.2668    0.0000 C   0  0
   16.3469    6.2668    0.0000 C   0  0
   15.6106    5.8446    0.0000 C   0  0
   14.8743    6.2668    0.0000 C   0  0
   14.1380    6.2668    0.0000 C   0  0
   13.4017    5.8446    0.0000 C   0  0
   12.6655    6.2668    0.0000 C   0  0
   11.9292    6.2668    0.0000 C   0  0
   11.1929    5.8446    0.0000 C   0  0
   10.4566    6.2668    0.0000 C   0  0
    9.7204    6.2668    0.0000 C   0  0
    8.9841    5.8446    0.0000 C   0  0
    8.2478    6.2668    0.0000 C   0  0
    7.5115    6.2668    0.0000 C   0  0
    6.7752    5.8446    0.0000 C   0  0
    6.0390    6.2668    0.0000 C   0  0
   18.9893    7.4181    0.0000 C   0  0
   18.2530    6.9974    0.0000 C   0  0
   17.5167    7.4181    0.0000 C   0  0
   16.7804    6.9974    0.0000 C   0  0
   16.0442    7.4181    0.0000 C   0  0
   15.3079    6.9974    0.0000 C   0  0
   14.5716    7.4181    0.0000 C   0  0
   13.8353    6.9974    0.0000 C   0  0
   13.0991    6.9974    0.0000 C   0  0
   12.3628    7.4181    0.0000 C   0  0
   11.6265    6.9974    0.0000 C   0  0
   10.8902    6.9974    0.0000 C   0  0
   10.1539    7.4181    0.0000 C   0  0
    9.4177    6.9974    0.0000 C   0  0
    8.6814    6.9974    0.0000 C   0  0
    7.9451    7.4181    0.0000 C   0  0
    7.2088    6.9974    0.0000 C   0  0
    6.4726    7.4181    0.0000 C   0  0
    5.7363    6.9974    0.0000 C   0  0
    5.0000    7.4181    0.0000 C   0  0
   23.2392   10.1238    0.0000 C   0  0
   22.5030    9.7021    0.0000 C   0  0
   21.7667    9.7021    0.0000 C   0  0
   21.0304   10.1238    0.0000 C   0  0
   20.2941    9.7021    0.0000 C   0  0
   19.5578    9.7021    0.0000 C   0  0
   18.8216   10.1238    0.0000 C   0  0
   18.0853    9.7021    0.0000 C   0  0
   17.3490    9.7021    0.0000 C   0  0
   16.6127   10.1238    0.0000 C   0  0
   15.8765    9.7021    0.0000 C   0  0
   15.1402    9.7021    0.0000 C   0  0
   14.4039   10.1238    0.0000 C   0  0
   13.6676    9.7021    0.0000 C   0  0
   12.9313    9.7021    0.0000 C   0  0
   12.1951   10.1238    0.0000 C   0  0
   11.4588    9.7021    0.0000 C   0  0
   10.7225    9.7021    0.0000 C   0  0
    9.9862   10.1238    0.0000 C   0  0
    9.2500    9.7021    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012602

> <Synonyms>
LMGL03012602

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012602

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25281

> <Molecular_Formula>
C69H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.78329

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3121    7.4093    0.0000 C   0  0
   22.5839    6.9901    0.0000 C   0  0  1  0  0  0
   21.8561    7.4093    0.0000 C   0  0
   21.1280    6.9901    0.0000 O   0  0
   20.4002    7.4093    0.0000 C   0  0
   20.4002    8.2506    0.0000 O   0  0
   22.1632    6.2622    0.0000 O   0  0
   21.4353    5.8415    0.0000 C   0  0
   21.4353    5.0000    0.0000 O   0  0
   20.7075    6.2622    0.0000 C   0  0
   19.6723    6.9901    0.0000 C   0  0
   23.3121    8.2499    0.0000 O   0  0
   23.9064    8.8444    0.0000 C   0  0
   23.9064    9.6850    0.0000 C   0  0
   24.6344    8.4240    0.0000 O   0  0
   19.9740    5.8415    0.0000 C   0  0
   19.2404    6.2622    0.0000 C   0  0
   18.5067    5.8415    0.0000 C   0  0
   17.7731    6.2622    0.0000 C   0  0
   17.0395    5.8415    0.0000 C   0  0
   16.3059    5.8415    0.0000 C   0  0
   15.5723    6.2622    0.0000 C   0  0
   14.8386    5.8415    0.0000 C   0  0
   14.1050    5.8415    0.0000 C   0  0
   13.3714    6.2622    0.0000 C   0  0
   12.6378    5.8415    0.0000 C   0  0
   11.9042    5.8415    0.0000 C   0  0
   11.1706    6.2622    0.0000 C   0  0
   10.4369    5.8415    0.0000 C   0  0
    9.7033    5.8415    0.0000 C   0  0
    8.9697    6.2622    0.0000 C   0  0
    8.2361    5.8415    0.0000 C   0  0
    7.5025    5.8415    0.0000 C   0  0
    6.7688    6.2622    0.0000 C   0  0
    6.0352    5.8415    0.0000 C   0  0
   18.9388    7.4093    0.0000 C   0  0
   18.2051    6.9901    0.0000 C   0  0
   17.4715    7.4093    0.0000 C   0  0
   16.7379    6.9901    0.0000 C   0  0
   16.0043    7.4093    0.0000 C   0  0
   15.2707    6.9901    0.0000 C   0  0
   14.5371    7.4093    0.0000 C   0  0
   13.8034    6.9901    0.0000 C   0  0
   13.0698    7.4093    0.0000 C   0  0
   12.3362    6.9901    0.0000 C   0  0
   11.6026    7.4093    0.0000 C   0  0
   10.8690    7.4093    0.0000 C   0  0
   10.1353    6.9901    0.0000 C   0  0
    9.4017    7.4093    0.0000 C   0  0
    8.6681    7.4093    0.0000 C   0  0
    7.9345    6.9901    0.0000 C   0  0
    7.2009    7.4093    0.0000 C   0  0
    6.4672    6.9901    0.0000 C   0  0
    5.7336    7.4093    0.0000 C   0  0
    5.0000    6.9901    0.0000 C   0  0
   23.1734   10.1053    0.0000 C   0  0
   22.4398    9.6851    0.0000 C   0  0
   21.7061    9.6851    0.0000 C   0  0
   20.9725   10.1053    0.0000 C   0  0
   20.2389    9.6851    0.0000 C   0  0
   19.5053    9.6851    0.0000 C   0  0
   18.7717   10.1053    0.0000 C   0  0
   18.0380    9.6851    0.0000 C   0  0
   17.3044    9.6851    0.0000 C   0  0
   16.5708   10.1053    0.0000 C   0  0
   15.8372    9.6851    0.0000 C   0  0
   15.1036    9.6851    0.0000 C   0  0
   14.3699   10.1053    0.0000 C   0  0
   13.6363    9.6851    0.0000 C   0  0
   12.9027    9.6851    0.0000 C   0  0
   12.1691   10.1053    0.0000 C   0  0
   11.4355    9.6851    0.0000 C   0  0
   10.7019    9.6851    0.0000 C   0  0
    9.9682   10.1053    0.0000 C   0  0
    9.2346    9.6851    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012603

> <Synonyms>
LMGL03012603

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012603

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25282

> <Molecular_Formula>
C69H108O6

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.81459

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3448    7.4136    0.0000 C   0  0
   22.6154    6.9937    0.0000 C   0  0  1  0  0  0
   21.8863    7.4136    0.0000 C   0  0
   21.1569    6.9937    0.0000 O   0  0
   20.4278    7.4136    0.0000 C   0  0
   20.4278    8.2565    0.0000 O   0  0
   22.1939    6.2645    0.0000 O   0  0
   21.4647    5.8430    0.0000 C   0  0
   21.4647    5.0000    0.0000 O   0  0
   20.7356    6.2645    0.0000 C   0  0
   19.6985    6.9937    0.0000 C   0  0
   23.3448    8.2558    0.0000 O   0  0
   23.9402    8.8512    0.0000 C   0  0
   23.9402    9.6934    0.0000 C   0  0
   24.6695    8.4301    0.0000 O   0  0
   20.0008    5.8430    0.0000 C   0  0
   19.2659    6.2645    0.0000 C   0  0
   18.5309    5.8430    0.0000 C   0  0
   17.7960    6.2645    0.0000 C   0  0
   17.0611    5.8430    0.0000 C   0  0
   16.3261    5.8430    0.0000 C   0  0
   15.5912    6.2645    0.0000 C   0  0
   14.8563    5.8430    0.0000 C   0  0
   14.1213    5.8430    0.0000 C   0  0
   13.3864    6.2645    0.0000 C   0  0
   12.6515    5.8430    0.0000 C   0  0
   11.9165    5.8430    0.0000 C   0  0
   11.1816    6.2645    0.0000 C   0  0
   10.4467    5.8430    0.0000 C   0  0
    9.7117    5.8430    0.0000 C   0  0
    8.9768    6.2645    0.0000 C   0  0
    8.2419    5.8430    0.0000 C   0  0
    7.5069    6.2645    0.0000 C   0  0
    6.7720    5.8430    0.0000 C   0  0
    6.0371    6.2645    0.0000 C   0  0
   18.9637    7.4136    0.0000 C   0  0
   18.2288    6.9937    0.0000 C   0  0
   17.4939    7.4136    0.0000 C   0  0
   16.7589    6.9937    0.0000 C   0  0
   16.0240    7.4136    0.0000 C   0  0
   15.2891    7.4136    0.0000 C   0  0
   14.5541    6.9937    0.0000 C   0  0
   13.8192    7.4136    0.0000 C   0  0
   13.0843    7.4136    0.0000 C   0  0
   12.3493    6.9937    0.0000 C   0  0
   11.6144    7.4136    0.0000 C   0  0
   10.8795    7.4136    0.0000 C   0  0
   10.1445    6.9937    0.0000 C   0  0
    9.4096    7.4136    0.0000 C   0  0
    8.6747    7.4136    0.0000 C   0  0
    7.9397    6.9937    0.0000 C   0  0
    7.2048    7.4136    0.0000 C   0  0
    6.4699    6.9937    0.0000 C   0  0
    5.7349    7.4136    0.0000 C   0  0
    5.0000    6.9937    0.0000 C   0  0
   23.2059   10.1144    0.0000 C   0  0
   22.4710    9.6935    0.0000 C   0  0
   21.7360    9.6935    0.0000 C   0  0
   21.0011   10.1144    0.0000 C   0  0
   20.2662    9.6935    0.0000 C   0  0
   19.5312    9.6935    0.0000 C   0  0
   18.7963   10.1144    0.0000 C   0  0
   18.0614    9.6935    0.0000 C   0  0
   17.3265    9.6935    0.0000 C   0  0
   16.5915   10.1144    0.0000 C   0  0
   15.8566    9.6935    0.0000 C   0  0
   15.1217    9.6935    0.0000 C   0  0
   14.3867   10.1144    0.0000 C   0  0
   13.6518    9.6935    0.0000 C   0  0
   12.9169    9.6935    0.0000 C   0  0
   12.1819   10.1144    0.0000 C   0  0
   11.4470    9.6935    0.0000 C   0  0
   10.7121    9.6935    0.0000 C   0  0
    9.9771   10.1144    0.0000 C   0  0
    9.2422    9.6935    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012604

> <Synonyms>
LMGL03012604

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012604

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25283

> <Molecular_Formula>
C69H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.79894

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3780    7.4180    0.0000 C   0  0
   22.6473    6.9973    0.0000 C   0  0  1  0  0  0
   21.9169    7.4180    0.0000 C   0  0
   21.1861    6.9973    0.0000 O   0  0
   20.4557    7.4180    0.0000 C   0  0
   20.4557    8.2624    0.0000 O   0  0
   22.2251    6.2668    0.0000 O   0  0
   21.4945    5.8446    0.0000 C   0  0
   21.4945    5.0000    0.0000 O   0  0
   20.7641    6.2668    0.0000 C   0  0
   19.7251    6.9973    0.0000 C   0  0
   23.3780    8.2616    0.0000 O   0  0
   23.9745    8.8582    0.0000 C   0  0
   23.9745    9.7019    0.0000 C   0  0
   24.7051    8.4363    0.0000 O   0  0
   20.0279    5.8446    0.0000 C   0  0
   19.2917    6.2668    0.0000 C   0  0
   18.5554    5.8446    0.0000 C   0  0
   17.8191    6.2668    0.0000 C   0  0
   17.0829    5.8446    0.0000 C   0  0
   16.3466    5.8446    0.0000 C   0  0
   15.6104    6.2668    0.0000 C   0  0
   14.8741    5.8446    0.0000 C   0  0
   14.1378    5.8446    0.0000 C   0  0
   13.4016    6.2668    0.0000 C   0  0
   12.6653    5.8446    0.0000 C   0  0
   11.9290    5.8446    0.0000 C   0  0
   11.1928    6.2668    0.0000 C   0  0
   10.4565    5.8446    0.0000 C   0  0
    9.7203    5.8446    0.0000 C   0  0
    8.9840    6.2668    0.0000 C   0  0
    8.2477    5.8446    0.0000 C   0  0
    7.5115    5.8446    0.0000 C   0  0
    6.7752    6.2668    0.0000 C   0  0
    6.0389    5.8446    0.0000 C   0  0
   18.9890    7.4180    0.0000 C   0  0
   18.2527    6.9973    0.0000 C   0  0
   17.5165    7.4180    0.0000 C   0  0
   16.7802    6.9973    0.0000 C   0  0
   16.0439    7.4180    0.0000 C   0  0
   15.3077    7.4180    0.0000 C   0  0
   14.5714    6.9973    0.0000 C   0  0
   13.8351    7.4180    0.0000 C   0  0
   13.0989    7.4180    0.0000 C   0  0
   12.3626    6.9973    0.0000 C   0  0
   11.6264    7.4180    0.0000 C   0  0
   10.8901    7.4180    0.0000 C   0  0
   10.1538    6.9973    0.0000 C   0  0
    9.4176    7.4180    0.0000 C   0  0
    8.6813    7.4180    0.0000 C   0  0
    7.9450    6.9973    0.0000 C   0  0
    7.2088    7.4180    0.0000 C   0  0
    6.4725    7.4180    0.0000 C   0  0
    5.7363    6.9973    0.0000 C   0  0
    5.0000    7.4180    0.0000 C   0  0
   23.2389   10.1237    0.0000 C   0  0
   22.5026    9.7020    0.0000 C   0  0
   21.7663   10.1237    0.0000 C   0  0
   21.0301    9.7020    0.0000 C   0  0
   20.2938   10.1237    0.0000 C   0  0
   19.5575   10.1237    0.0000 C   0  0
   18.8213    9.7020    0.0000 C   0  0
   18.0850   10.1237    0.0000 C   0  0
   17.3488   10.1237    0.0000 C   0  0
   16.6125    9.7020    0.0000 C   0  0
   15.8762   10.1237    0.0000 C   0  0
   15.1400   10.1237    0.0000 C   0  0
   14.4037    9.7020    0.0000 C   0  0
   13.6674   10.1237    0.0000 C   0  0
   12.9312   10.1237    0.0000 C   0  0
   12.1949    9.7020    0.0000 C   0  0
   11.4587   10.1237    0.0000 C   0  0
   10.7224   10.1237    0.0000 C   0  0
    9.9861    9.7020    0.0000 C   0  0
    9.2499   10.1237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012605

> <Synonyms>
LMGL03012605

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012605

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25284

> <Molecular_Formula>
C69H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.78329

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3453    7.4137    0.0000 C   0  0
   22.6158    6.9938    0.0000 C   0  0  1  0  0  0
   21.8867    7.4137    0.0000 C   0  0
   21.1573    6.9938    0.0000 O   0  0
   20.4281    7.4137    0.0000 C   0  0
   20.4281    8.2565    0.0000 O   0  0
   22.1944    6.2645    0.0000 O   0  0
   21.4651    5.8431    0.0000 C   0  0
   21.4651    5.0000    0.0000 O   0  0
   20.7360    6.2645    0.0000 C   0  0
   19.6989    6.9938    0.0000 C   0  0
   23.3453    8.2558    0.0000 O   0  0
   23.9407    8.8513    0.0000 C   0  0
   23.9407    9.6935    0.0000 C   0  0
   24.6700    8.4302    0.0000 O   0  0
   20.0012    5.8431    0.0000 C   0  0
   19.2662    6.2645    0.0000 C   0  0
   18.5313    6.2645    0.0000 C   0  0
   17.7963    5.8431    0.0000 C   0  0
   17.0614    6.2645    0.0000 C   0  0
   16.3264    6.2645    0.0000 C   0  0
   15.5915    5.8431    0.0000 C   0  0
   14.8565    6.2645    0.0000 C   0  0
   14.1216    6.2645    0.0000 C   0  0
   13.3866    5.8431    0.0000 C   0  0
   12.6517    6.2645    0.0000 C   0  0
   11.9167    6.2645    0.0000 C   0  0
   11.1818    5.8431    0.0000 C   0  0
   10.4468    6.2645    0.0000 C   0  0
    9.7118    6.2645    0.0000 C   0  0
    8.9769    5.8431    0.0000 C   0  0
    8.2419    6.2645    0.0000 C   0  0
    7.5070    6.2645    0.0000 C   0  0
    6.7720    5.8431    0.0000 C   0  0
    6.0371    6.2645    0.0000 C   0  0
   18.9641    7.4137    0.0000 C   0  0
   18.2291    6.9938    0.0000 C   0  0
   17.4942    7.4137    0.0000 C   0  0
   16.7592    6.9938    0.0000 C   0  0
   16.0243    7.4137    0.0000 C   0  0
   15.2893    6.9938    0.0000 C   0  0
   14.5544    7.4137    0.0000 C   0  0
   13.8194    6.9938    0.0000 C   0  0
   13.0845    7.4137    0.0000 C   0  0
   12.3495    6.9938    0.0000 C   0  0
   11.6146    7.4137    0.0000 C   0  0
   10.8796    7.4137    0.0000 C   0  0
   10.1447    6.9938    0.0000 C   0  0
    9.4097    7.4137    0.0000 C   0  0
    8.6748    7.4137    0.0000 C   0  0
    7.9398    6.9938    0.0000 C   0  0
    7.2049    7.4137    0.0000 C   0  0
    6.4699    6.9938    0.0000 C   0  0
    5.7349    7.4137    0.0000 C   0  0
    5.0000    6.9938    0.0000 C   0  0
   23.2064   10.1145    0.0000 C   0  0
   22.4714    9.6936    0.0000 C   0  0
   21.7365    9.6936    0.0000 C   0  0
   21.0015   10.1145    0.0000 C   0  0
   20.2666    9.6936    0.0000 C   0  0
   19.5316    9.6936    0.0000 C   0  0
   18.7967   10.1145    0.0000 C   0  0
   18.0617    9.6936    0.0000 C   0  0
   17.3268    9.6936    0.0000 C   0  0
   16.5918   10.1145    0.0000 C   0  0
   15.8569    9.6936    0.0000 C   0  0
   15.1219    9.6936    0.0000 C   0  0
   14.3870   10.1145    0.0000 C   0  0
   13.6520    9.6936    0.0000 C   0  0
   12.9170    9.6936    0.0000 C   0  0
   12.1821   10.1145    0.0000 C   0  0
   11.4471    9.6936    0.0000 C   0  0
   10.7122    9.6936    0.0000 C   0  0
    9.9772   10.1145    0.0000 C   0  0
    9.2423    9.6936    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012606

> <Synonyms>
LMGL03012606

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012606

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25285

> <Molecular_Formula>
C69H106O6

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.79894

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.3782    7.4180    0.0000 C   0  0
   22.6474    6.9973    0.0000 C   0  0  1  0  0  0
   21.9170    7.4180    0.0000 C   0  0
   21.1862    6.9973    0.0000 O   0  0
   20.4558    7.4180    0.0000 C   0  0
   20.4558    8.2624    0.0000 O   0  0
   22.2252    6.2668    0.0000 O   0  0
   21.4947    5.8446    0.0000 C   0  0
   21.4947    5.0000    0.0000 O   0  0
   20.7642    6.2668    0.0000 C   0  0
   19.7253    6.9973    0.0000 C   0  0
   23.3782    8.2617    0.0000 O   0  0
   23.9747    8.8583    0.0000 C   0  0
   23.9747    9.7019    0.0000 C   0  0
   24.7053    8.4363    0.0000 O   0  0
   20.0281    5.8446    0.0000 C   0  0
   19.2918    6.2668    0.0000 C   0  0
   18.5555    5.8446    0.0000 C   0  0
   17.8193    6.2668    0.0000 C   0  0
   17.0830    5.8446    0.0000 C   0  0
   16.3467    5.8446    0.0000 C   0  0
   15.6104    6.2668    0.0000 C   0  0
   14.8742    5.8446    0.0000 C   0  0
   14.1379    5.8446    0.0000 C   0  0
   13.4016    6.2668    0.0000 C   0  0
   12.6654    5.8446    0.0000 C   0  0
   11.9291    5.8446    0.0000 C   0  0
   11.1928    6.2668    0.0000 C   0  0
   10.4566    5.8446    0.0000 C   0  0
    9.7203    5.8446    0.0000 C   0  0
    8.9840    6.2668    0.0000 C   0  0
    8.2478    5.8446    0.0000 C   0  0
    7.5115    5.8446    0.0000 C   0  0
    6.7752    6.2668    0.0000 C   0  0
    6.0390    5.8446    0.0000 C   0  0
   18.9891    7.4180    0.0000 C   0  0
   18.2528    6.9973    0.0000 C   0  0
   17.5166    7.4180    0.0000 C   0  0
   16.7803    6.9973    0.0000 C   0  0
   16.0440    7.4180    0.0000 C   0  0
   15.3078    7.4180    0.0000 C   0  0
   14.5715    6.9973    0.0000 C   0  0
   13.8352    7.4180    0.0000 C   0  0
   13.0990    7.4180    0.0000 C   0  0
   12.3627    6.9973    0.0000 C   0  0
   11.6264    7.4180    0.0000 C   0  0
   10.8901    7.4180    0.0000 C   0  0
   10.1539    6.9973    0.0000 C   0  0
    9.4176    7.4180    0.0000 C   0  0
    8.6813    7.4180    0.0000 C   0  0
    7.9451    6.9973    0.0000 C   0  0
    7.2088    7.4180    0.0000 C   0  0
    6.4725    6.9973    0.0000 C   0  0
    5.7363    7.4180    0.0000 C   0  0
    5.0000    6.9973    0.0000 C   0  0
   23.2390   10.1237    0.0000 C   0  0
   22.5027    9.7020    0.0000 C   0  0
   21.7665    9.7020    0.0000 C   0  0
   21.0302   10.1237    0.0000 C   0  0
   20.2939    9.7020    0.0000 C   0  0
   19.5577    9.7020    0.0000 C   0  0
   18.8214   10.1237    0.0000 C   0  0
   18.0851    9.7020    0.0000 C   0  0
   17.3489    9.7020    0.0000 C   0  0
   16.6126   10.1237    0.0000 C   0  0
   15.8763    9.7020    0.0000 C   0  0
   15.1401    9.7020    0.0000 C   0  0
   14.4038   10.1237    0.0000 C   0  0
   13.6675    9.7020    0.0000 C   0  0
   12.9312    9.7020    0.0000 C   0  0
   12.1950   10.1237    0.0000 C   0  0
   11.4587    9.7020    0.0000 C   0  0
   10.7224    9.7020    0.0000 C   0  0
    9.9862   10.1237    0.0000 C   0  0
    9.2499    9.7020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012607

> <Synonyms>
LMGL03012607

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012607

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25286

> <Molecular_Formula>
C69H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.78329

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.4116    7.4224    0.0000 C   0  0
   22.6796    7.0010    0.0000 C   0  0  1  0  0  0
   21.9478    7.4224    0.0000 C   0  0
   21.2157    7.0010    0.0000 O   0  0
   20.4840    7.4224    0.0000 C   0  0
   20.4840    8.2683    0.0000 O   0  0
   22.2566    6.2691    0.0000 O   0  0
   21.5247    5.8461    0.0000 C   0  0
   21.5247    5.0000    0.0000 O   0  0
   20.7929    6.2691    0.0000 C   0  0
   19.7521    7.0010    0.0000 C   0  0
   23.4116    8.2676    0.0000 O   0  0
   24.0092    8.8653    0.0000 C   0  0
   24.0092    9.7105    0.0000 C   0  0
   24.7412    8.4426    0.0000 O   0  0
   20.0554    5.8461    0.0000 C   0  0
   19.3178    6.2691    0.0000 C   0  0
   18.5802    6.2691    0.0000 C   0  0
   17.8426    5.8461    0.0000 C   0  0
   17.1050    6.2691    0.0000 C   0  0
   16.3674    6.2691    0.0000 C   0  0
   15.6298    5.8461    0.0000 C   0  0
   14.8922    6.2691    0.0000 C   0  0
   14.1545    6.2691    0.0000 C   0  0
   13.4169    5.8461    0.0000 C   0  0
   12.6793    6.2691    0.0000 C   0  0
   11.9417    6.2691    0.0000 C   0  0
   11.2041    5.8461    0.0000 C   0  0
   10.4665    6.2691    0.0000 C   0  0
    9.7289    6.2691    0.0000 C   0  0
    8.9913    5.8461    0.0000 C   0  0
    8.2537    6.2691    0.0000 C   0  0
    7.5161    6.2691    0.0000 C   0  0
    6.7785    5.8461    0.0000 C   0  0
    6.0408    6.2691    0.0000 C   0  0
   19.0146    7.4224    0.0000 C   0  0
   18.2770    7.0010    0.0000 C   0  0
   17.5394    7.4224    0.0000 C   0  0
   16.8017    7.0010    0.0000 C   0  0
   16.0641    7.4224    0.0000 C   0  0
   15.3265    7.4224    0.0000 C   0  0
   14.5889    7.0010    0.0000 C   0  0
   13.8513    7.4224    0.0000 C   0  0
   13.1137    7.4224    0.0000 C   0  0
   12.3761    7.0010    0.0000 C   0  0
   11.6385    7.4224    0.0000 C   0  0
   10.9009    7.4224    0.0000 C   0  0
   10.1633    7.0010    0.0000 C   0  0
    9.4257    7.4224    0.0000 C   0  0
    8.6880    7.4224    0.0000 C   0  0
    7.9504    7.0010    0.0000 C   0  0
    7.2128    7.4224    0.0000 C   0  0
    6.4752    7.0010    0.0000 C   0  0
    5.7376    7.4224    0.0000 C   0  0
    5.0000    7.0010    0.0000 C   0  0
   23.2722   10.1330    0.0000 C   0  0
   22.5346    9.7106    0.0000 C   0  0
   21.7970    9.7106    0.0000 C   0  0
   21.0594   10.1330    0.0000 C   0  0
   20.3218    9.7106    0.0000 C   0  0
   19.5842    9.7106    0.0000 C   0  0
   18.8466   10.1330    0.0000 C   0  0
   18.1090    9.7106    0.0000 C   0  0
   17.3713    9.7106    0.0000 C   0  0
   16.6337   10.1330    0.0000 C   0  0
   15.8961    9.7106    0.0000 C   0  0
   15.1585    9.7106    0.0000 C   0  0
   14.4209   10.1330    0.0000 C   0  0
   13.6833    9.7106    0.0000 C   0  0
   12.9457    9.7106    0.0000 C   0  0
   12.2081   10.1330    0.0000 C   0  0
   11.4705    9.7106    0.0000 C   0  0
   10.7329    9.7106    0.0000 C   0  0
    9.9953   10.1330    0.0000 C   0  0
    9.2576    9.7106    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012608

> <Synonyms>
LMGL03012608

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012608

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25287

> <Molecular_Formula>
C69H102O6

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.76764

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
   23.4450    7.4268    0.0000 C   0  0
   22.7116    7.0046    0.0000 C   0  0  1  0  0  0
   21.9785    7.4268    0.0000 C   0  0
   21.2451    7.0046    0.0000 O   0  0
   20.5120    7.4268    0.0000 C   0  0
   20.5120    8.2742    0.0000 O   0  0
   22.2878    6.2714    0.0000 O   0  0
   21.5546    5.8476    0.0000 C   0  0
   21.5546    5.0000    0.0000 O   0  0
   20.8215    6.2714    0.0000 C   0  0
   19.7788    7.0046    0.0000 C   0  0
   23.4450    8.2735    0.0000 O   0  0
   24.0437    8.8723    0.0000 C   0  0
   24.0437    9.7190    0.0000 C   0  0
   24.7770    8.4488    0.0000 O   0  0
   20.0827    5.8476    0.0000 C   0  0
   19.3438    6.2714    0.0000 C   0  0
   18.6048    6.2714    0.0000 C   0  0
   17.8659    5.8476    0.0000 C   0  0
   17.1269    6.2714    0.0000 C   0  0
   16.3880    6.2714    0.0000 C   0  0
   15.6490    5.8476    0.0000 C   0  0
   14.9101    6.2714    0.0000 C   0  0
   14.1711    6.2714    0.0000 C   0  0
   13.4322    5.8476    0.0000 C   0  0
   12.6932    6.2714    0.0000 C   0  0
   11.9543    6.2714    0.0000 C   0  0
   11.2154    5.8476    0.0000 C   0  0
   10.4764    6.2714    0.0000 C   0  0
    9.7375    6.2714    0.0000 C   0  0
    8.9985    5.8476    0.0000 C   0  0
    8.2596    6.2714    0.0000 C   0  0
    7.5206    6.2714    0.0000 C   0  0
    6.7817    5.8476    0.0000 C   0  0
    6.0427    6.2714    0.0000 C   0  0
   19.0400    7.4268    0.0000 C   0  0
   18.3010    7.0046    0.0000 C   0  0
   17.5621    7.4268    0.0000 C   0  0
   16.8231    7.0046    0.0000 C   0  0
   16.0842    7.4268    0.0000 C   0  0
   15.3452    7.4268    0.0000 C   0  0
   14.6063    7.0046    0.0000 C   0  0
   13.8674    7.4268    0.0000 C   0  0
   13.1284    7.4268    0.0000 C   0  0
   12.3895    7.0046    0.0000 C   0  0
   11.6505    7.4268    0.0000 C   0  0
   10.9116    7.4268    0.0000 C   0  0
   10.1726    7.0046    0.0000 C   0  0
    9.4337    7.4268    0.0000 C   0  0
    8.6947    7.4268    0.0000 C   0  0
    7.9558    7.0046    0.0000 C   0  0
    7.2168    7.4268    0.0000 C   0  0
    6.4779    7.4268    0.0000 C   0  0
    5.7389    7.0046    0.0000 C   0  0
    5.0000    7.4268    0.0000 C   0  0
   23.3053   10.1423    0.0000 C   0  0
   22.5664    9.7191    0.0000 C   0  0
   21.8274    9.7191    0.0000 C   0  0
   21.0885   10.1423    0.0000 C   0  0
   20.3495    9.7191    0.0000 C   0  0
   19.6106    9.7191    0.0000 C   0  0
   18.8717   10.1423    0.0000 C   0  0
   18.1327    9.7191    0.0000 C   0  0
   17.3938    9.7191    0.0000 C   0  0
   16.6548   10.1423    0.0000 C   0  0
   15.9159    9.7191    0.0000 C   0  0
   15.1769    9.7191    0.0000 C   0  0
   14.4380   10.1423    0.0000 C   0  0
   13.6990    9.7191    0.0000 C   0  0
   12.9601    9.7191    0.0000 C   0  0
   12.2211   10.1423    0.0000 C   0  0
   11.4822    9.7191    0.0000 C   0  0
   10.7433    9.7191    0.0000 C   0  0
   10.0043   10.1423    0.0000 C   0  0
    9.2654    9.7191    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012610

> <Synonyms>
LMGL03012610

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012610

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25288

> <Molecular_Formula>
C69H100O6

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.75199

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.9629    7.3444    0.0000 C   0  0
   19.2545    6.9365    0.0000 C   0  0  1  0  0  0
   18.5462    7.3444    0.0000 C   0  0
   17.8378    6.9365    0.0000 O   0  0
   17.1296    7.3444    0.0000 C   0  0
   17.1296    8.1629    0.0000 O   0  0
   18.8451    6.2281    0.0000 O   0  0
   18.1368    5.8189    0.0000 C   0  0
   18.1368    5.0000    0.0000 O   0  0
   17.4286    6.2281    0.0000 C   0  0
   16.4213    6.9365    0.0000 C   0  0
   19.9629    8.1622    0.0000 O   0  0
   20.5412    8.7407    0.0000 C   0  0
   20.5412    9.5586    0.0000 C   0  0
   21.2496    8.3316    0.0000 O   0  0
   16.7149    5.8189    0.0000 C   0  0
   16.0010    6.2281    0.0000 C   0  0
   15.2872    5.8189    0.0000 C   0  0
   14.5734    6.2281    0.0000 C   0  0
   13.8596    6.2281    0.0000 C   0  0
   13.1456    5.8189    0.0000 C   0  0
   15.7076    7.3444    0.0000 C   0  0
   14.9937    6.9365    0.0000 C   0  0
   14.2799    7.3444    0.0000 C   0  0
   13.5661    6.9365    0.0000 C   0  0
   12.8523    7.3444    0.0000 C   0  0
   12.1383    6.9365    0.0000 C   0  0
   11.4245    7.3444    0.0000 C   0  0
   10.7107    7.3444    0.0000 C   0  0
    9.9969    6.9365    0.0000 C   0  0
    9.2830    7.3444    0.0000 C   0  0
    8.5692    6.9365    0.0000 C   0  0
    7.8554    7.3444    0.0000 C   0  0
    7.1416    6.9365    0.0000 C   0  0
    6.4276    7.3444    0.0000 C   0  0
    5.7138    6.9365    0.0000 C   0  0
    5.0000    7.3444    0.0000 C   0  0
   19.8280    9.9676    0.0000 C   0  0
   19.1141    9.5587    0.0000 C   0  0
   18.4003    9.9676    0.0000 C   0  0
   17.6865    9.5587    0.0000 C   0  0
   16.9727    9.9676    0.0000 C   0  0
   16.2588    9.5587    0.0000 C   0  0
   15.5449    9.9676    0.0000 C   0  0
   14.8311    9.9676    0.0000 C   0  0
   14.1173    9.5587    0.0000 C   0  0
   13.4035    9.9676    0.0000 C   0  0
   12.6896    9.5587    0.0000 C   0  0
   11.9758    9.9676    0.0000 C   0  0
   11.2620    9.5587    0.0000 C   0  0
   10.5482    9.9676    0.0000 C   0  0
    9.8342    9.5587    0.0000 C   0  0
    9.1204    9.9676    0.0000 C   0  0
   12.3854    6.2578    0.0000 C   0  0
   11.6250    5.8189    0.0000 C   0  0
   10.8647    6.2578    0.0000 C   0  0
   10.1043    5.8189    0.0000 C   0  0
    9.3439    6.2578    0.0000 C   0  0
    8.5836    5.8189    0.0000 C   0  0
    7.8233    6.2578    0.0000 C   0  0
    7.0629    5.8189    0.0000 C   0  0
    6.3026    6.2578    0.0000 C   0  0
    5.5422    5.8189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 21  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012612

> <Synonyms>
LMGL03012612

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012612

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25289

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.1231    7.3695    0.0000 C   0  0
   19.4070    6.9572    0.0000 C   0  0  1  0  0  0
   18.6912    7.3695    0.0000 C   0  0
   17.9752    6.9572    0.0000 O   0  0
   17.2595    7.3695    0.0000 C   0  0
   17.2595    8.1968    0.0000 O   0  0
   18.9933    6.2413    0.0000 O   0  0
   18.2775    5.8275    0.0000 C   0  0
   18.2775    5.0000    0.0000 O   0  0
   17.5616    6.2413    0.0000 C   0  0
   16.5435    6.9572    0.0000 C   0  0
   20.1231    8.1961    0.0000 O   0  0
   20.7076    8.7808    0.0000 C   0  0
   20.7076    9.6074    0.0000 C   0  0
   21.4236    8.3673    0.0000 O   0  0
   16.8403    5.8275    0.0000 C   0  0
   16.1188    6.2413    0.0000 C   0  0
   15.3973    5.8275    0.0000 C   0  0
   14.6759    6.2413    0.0000 C   0  0
   13.9544    5.8275    0.0000 C   0  0
   13.2328    6.2413    0.0000 C   0  0
   12.5114    5.8275    0.0000 C   0  0
   11.7899    5.8275    0.0000 C   0  0
   11.0684    6.2413    0.0000 C   0  0
   10.3470    5.8275    0.0000 C   0  0
    9.6255    6.2413    0.0000 C   0  0
    8.9040    5.8275    0.0000 C   0  0
    8.1826    6.2413    0.0000 C   0  0
    7.4610    5.8275    0.0000 C   0  0
    6.7396    6.2413    0.0000 C   0  0
    6.0181    5.8275    0.0000 C   0  0
   15.8222    7.3695    0.0000 C   0  0
   15.1007    6.9572    0.0000 C   0  0
   14.3792    7.3695    0.0000 C   0  0
   13.6578    6.9572    0.0000 C   0  0
   12.9363    6.9572    0.0000 C   0  0
   12.2148    7.3695    0.0000 C   0  0
   11.4933    6.9572    0.0000 C   0  0
   10.7718    7.3695    0.0000 C   0  0
   10.0504    6.9572    0.0000 C   0  0
    9.3289    7.3695    0.0000 C   0  0
    8.6074    6.9572    0.0000 C   0  0
    7.8860    7.3695    0.0000 C   0  0
    7.1645    6.9572    0.0000 C   0  0
    6.4429    7.3695    0.0000 C   0  0
    5.7215    6.9572    0.0000 C   0  0
    5.0000    7.3695    0.0000 C   0  0
   19.9867   10.0207    0.0000 C   0  0
   19.2652    9.6075    0.0000 C   0  0
   18.5438   10.0207    0.0000 C   0  0
   17.8223    9.6075    0.0000 C   0  0
   17.1008    9.6075    0.0000 C   0  0
   16.3794   10.0207    0.0000 C   0  0
   15.6578    9.6075    0.0000 C   0  0
   14.9363   10.0207    0.0000 C   0  0
   14.2149    9.6075    0.0000 C   0  0
   13.4934   10.0207    0.0000 C   0  0
   12.7719    9.6075    0.0000 C   0  0
   12.0505   10.0207    0.0000 C   0  0
   11.3290    9.6075    0.0000 C   0  0
   10.6075   10.0207    0.0000 C   0  0
    9.8860    9.6075    0.0000 C   0  0
    9.1645   10.0207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03012613

> <Synonyms>
LMGL03012613

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03012613

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OCC(COC(=O)CCCC\C=C/CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25290

> <Molecular_Formula>
C57H104O6

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.78329

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.9287    7.2703    0.0000 C   0  0
   19.2427    6.8754    0.0000 C   0  0  1  0  0  0
   18.5568    7.2703    0.0000 C   0  0
   17.8708    6.8754    0.0000 O   0  0
   17.1848    7.2703    0.0000 C   0  0
   17.1848    8.0631    0.0000 O   0  0
   18.8462    6.1894    0.0000 O   0  0
   18.1603    5.7931    0.0000 C   0  0
   18.1603    5.0000    0.0000 O   0  0
   18.8757    9.5576    0.0000 C   0  0
   19.6592   10.0099    0.0000 C   0  0
   16.4790    6.8628    0.0000 C   0  0
   15.7731    7.2703    0.0000 C   0  0
   15.0674    6.8628    0.0000 C   0  0
   14.3615    7.2703    0.0000 C   0  0
   13.6556    6.8628    0.0000 C   0  0
   12.9499    7.2703    0.0000 C   0  0
   12.2440    6.8628    0.0000 C   0  0
   11.5381    7.2703    0.0000 C   0  0
   17.4510    6.2025    0.0000 C   0  0
   16.7416    5.7931    0.0000 C   0  0
   16.0323    6.2025    0.0000 C   0  0
   15.3231    5.7931    0.0000 C   0  0
   14.6138    6.2025    0.0000 C   0  0
   13.9044    5.7931    0.0000 C   0  0
   13.1951    6.2025    0.0000 C   0  0
   12.4858    5.7931    0.0000 C   0  0
   19.9287    8.0624    0.0000 O   0  0
   20.4888    8.6226    0.0000 C   0  0
   20.4888    9.4148    0.0000 C   0  0
   21.1750    8.2265    0.0000 O   0  0
   11.6593    5.7931    0.0000 C   0  0
   10.9639    6.1946    0.0000 C   0  0
   10.2684    5.7931    0.0000 C   0  0
    9.5106    5.7931    0.0000 C   0  0
    8.8606    6.1684    0.0000 C   0  0
    8.2105    5.7931    0.0000 C   0  0
    7.3642    5.7931    0.0000 C   0  0
    6.6688    6.1946    0.0000 C   0  0
    5.9733    5.7931    0.0000 C   0  0
   10.6770    7.2703    0.0000 C   0  0
    9.9480    6.8494    0.0000 C   0  0
    9.2191    7.2703    0.0000 C   0  0
    8.4019    7.2703    0.0000 C   0  0
    7.7636    6.9017    0.0000 C   0  0
    7.1253    7.2703    0.0000 C   0  0
    6.2766    7.2703    0.0000 C   0  0
    5.6383    6.9017    0.0000 C   0  0
    5.0000    7.2703    0.0000 C   0  0
   18.0924    9.5576    0.0000 C   0  0
   17.1737    9.5576    0.0000 C   0  0
   16.3369    9.5576    0.0000 C   0  0
   15.5146    9.0827    0.0000 C   0  0
   14.7105    9.5470    0.0000 O   0  0
   13.9064    9.0827    0.0000 C   0  0
   13.1023    9.5470    0.0000 C   0  0
   12.2982    9.0827    0.0000 C   0  0
   13.9064    8.3681    0.0000 O   0  0
   11.5039    9.5413    0.0000 C   0  0
   10.7064    9.5413    0.0000 C   0  0
    9.9451    9.1018    0.0000 C   0  0
    9.1838    9.5413    0.0000 C   0  0
    8.4225    9.1018    0.0000 C   0  0
    7.6611    9.5413    0.0000 C   0  0
    6.8999    9.1018    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  1  0
  8  9  2  0
 11 10  1  0
 12  5  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20  8  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 11 30  1  0
  2  7  1  6
 27 32  2  0
 33 32  1  0
 34 33  1  0
 34 35  2  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 19 41  2  0
 42 41  1  0
 43 42  1  0
 43 44  2  0
 45 44  1  0
 46 45  1  0
 46 47  2  0
 48 47  1  0
 49 48  1  0
 10 50  1  0
 50 51  2  0
 51 52  2  0
 52 53  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  2  0
 55 58  2  0
 57 59  1  0
 59 60  2  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL03050001

> <Synonyms>
LMGL03050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL03050001

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25291

> <Molecular_Formula>
C57H88O8

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
900.64792

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
   17.8613    8.7962    0.0000 O   0  0
   17.3108    9.1130    0.0000 C   0  0
   16.7601    8.7962    0.0000 C   0  0  1  0  0  0
   16.2097    9.1130    0.0000 C   0  0
   15.4298    8.6539    0.0000 O   0  0
   14.7824    9.0265    0.0000 C   0  0
   16.4419    8.2456    0.0000 O   0  0
   14.1349    8.6539    0.0000 C   0  0
   13.4827    9.0265    0.0000 C   0  0
   12.8302    8.6539    0.0000 C   0  0
   12.1777    9.0265    0.0000 C   0  0
   11.5252    8.6539    0.0000 C   0  0
   10.8727    9.0265    0.0000 C   0  0
   10.2201    8.6539    0.0000 C   0  0
    9.5676    9.0265    0.0000 C   0  0
    8.9151    8.6539    0.0000 C   0  0
    8.2626    9.0265    0.0000 C   0  0
    7.6100    8.6539    0.0000 C   0  0
    6.9575    9.0265    0.0000 C   0  0
    6.3050    8.6539    0.0000 C   0  0
    5.6525    9.0265    0.0000 C   0  0
    5.0000    8.6539    0.0000 C   0  0
   20.4164    5.9402    0.0000 C   0  0  2  0  0  0
   19.9018    5.0490    0.0000 C   0  0  2  0  0  0
   18.9061    5.3099    0.0000 O   0  0
   17.9165    5.0269    0.0000 C   0  0  2  0  0  0
   18.4311    5.9182    0.0000 C   0  0
   19.4268    5.6575    0.0000 C   0  0
   20.9400    5.8001    0.0000 O   0  0
   17.9510    5.9302    0.0000 O   0  0
   20.4123    5.1857    0.0000 C   0  0
   20.7340    5.0000    0.0000 O   0  0
   19.8764    6.1071    0.0000 O   0  0
   21.3490    7.3033    0.0000 C   0  0  2  0  0  0
   20.8345    6.4121    0.0000 C   0  0  2  0  0  0
   19.8387    6.6729    0.0000 O   0  0
   18.8491    6.3899    0.0000 C   0  0  2  0  0  0
   19.3637    7.2814    0.0000 C   0  0
   20.3594    7.0207    0.0000 C   0  0
   21.8725    7.1632    0.0000 O   0  0
   18.7806    7.1252    0.0000 O   0  0
   21.3449    6.5488    0.0000 C   0  0
   21.6665    6.3630    0.0000 O   0  0
   20.8090    7.4701    0.0000 O   0  0
   20.1744    8.0601    0.0000 C   0  0
   20.6189    8.9790    0.0000 C   0  0
   18.7334    7.6188    0.0000 O   0  0
   18.2859    8.4982    0.0000 C   0  0  2  0  0  0
   20.6189    8.4982    0.0000 C   0  0  2  0  0  0
   18.7334    8.0601    0.0000 C   0  0  1  0  0  0
   19.4515    8.8130    0.0000 O   0  0
   21.0779    9.2441    0.0000 O   0  0
   20.1744    8.9462    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  6
  4  5  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 23 29  1  0
 23 24  1  1
 26 25  1  1
 24 25  1  1
 27 30  1  0
 24 31  1  0
 31 32  1  0
 28 33  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 34 40  1  0
 34 35  1  1
 37 36  1  1
 35 36  1  1
 38 41  1  0
 35 42  1  0
 42 43  1  0
 39 44  1  0
 30 37  1  0
  7 26  1  0
 50 45  1  1
 49 45  1  1
 48 50  1  1
 49 46  1  0
 50 47  1  0
 51 48  1  0
 49 51  1  0
 46 52  1  0
  1 48  1  0
 45 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010001

> <Synonyms>
LMGL04010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1O[C@@H](CO)C(O)[C@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O

> <MMDid>
25292

> <Molecular_Formula>
C36H68O17

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.445655

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
   16.8433    5.6537    0.0000 C   0  0  1  0  0  0
   16.1895    6.0302    0.0000 C   0  0
   16.4654    5.0000    0.0000 O   0  0
   17.4973    6.0312    0.0000 C   0  0
   15.5326    5.6504    0.0000 O   0  0
   14.8752    6.0294    0.0000 C   0  0
   14.8747    6.7883    0.0000 O   0  0
   14.2182    5.6497    0.0000 C   0  0
   13.5599    6.0268    0.0000 C   0  0
   12.9010    5.6499    0.0000 C   0  0
   12.2424    6.0268    0.0000 C   0  0
   11.5837    5.6499    0.0000 C   0  0
   10.9251    6.0268    0.0000 C   0  0
   10.2665    5.6499    0.0000 C   0  0
    9.6077    6.0268    0.0000 C   0  0
    8.9491    6.0268    0.0000 C   0  0
    8.2904    5.6499    0.0000 C   0  0
    7.6317    6.0268    0.0000 C   0  0
    6.9729    5.6499    0.0000 C   0  0
    6.3159    6.0294    0.0000 C   0  0
    5.6571    5.6524    0.0000 C   0  0
    5.0000    6.0319    0.0000 C   0  0
   18.1512    5.6537    0.0000 O   0  0
   21.1503    7.5088    0.0000 C   0  0  2  0  0  0
   20.5392    6.4502    0.0000 C   0  0  2  0  0  0
   19.3565    6.7600    0.0000 O   0  0
   18.1811    6.4239    0.0000 C   0  0  1  0  0  0
   18.7922    7.4826    0.0000 C   0  0
   19.9749    7.1730    0.0000 C   0  0
   21.7721    7.3423    0.0000 O   0  0
   18.0996    7.2972    0.0000 O   0  0
   20.5088    7.7069    0.0000 O   0  0
   21.2722    6.6467    0.0000 C   0  0
   21.9294    6.2672    0.0000 S   0  0
   22.5867    6.6467    0.0000 O   0  0
   21.7329    5.5341    0.0000 O   0  5
   22.5867    5.8877    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 23  4  1  0
  2  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  CHG  1  36  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010002

> <Synonyms>
LMGL04010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010002

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O

> <MMDid>
25293

> <Molecular_Formula>
C25H45O11S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
553.267712

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
   16.8448    5.6537    0.0000 C   0  0  1  0  0  0
   16.1910    6.0302    0.0000 C   0  0
   16.4669    5.0000    0.0000 O   0  0
   17.4988    6.0312    0.0000 C   0  0
   15.5341    5.6504    0.0000 O   0  0
   14.8767    6.0294    0.0000 C   0  0
   14.8762    6.7883    0.0000 O   0  0
   14.2197    5.6497    0.0000 C   0  0
   13.5614    6.0268    0.0000 C   0  0
   12.9026    5.6499    0.0000 C   0  0
   12.2439    6.0268    0.0000 C   0  0
   11.5852    5.6499    0.0000 C   0  0
   10.9266    6.0268    0.0000 C   0  0
   10.2679    5.6499    0.0000 C   0  0
    9.6092    6.0268    0.0000 C   0  0
    8.9506    5.6499    0.0000 C   0  0
    8.2918    6.0268    0.0000 C   0  0
    7.6332    6.0268    0.0000 C   0  0
    6.9745    5.6499    0.0000 C   0  0
    6.3158    6.0268    0.0000 C   0  0
    5.6571    5.6499    0.0000 C   0  0
    5.0000    6.0294    0.0000 C   0  0
   18.1527    5.6537    0.0000 O   0  0
   21.1517    7.5088    0.0000 C   0  0  2  0  0  0
   20.5406    6.4502    0.0000 C   0  0  2  0  0  0
   19.3579    6.7600    0.0000 O   0  0
   18.1826    6.4239    0.0000 C   0  0  1  0  0  0
   18.7937    7.4826    0.0000 C   0  0
   19.9764    7.1730    0.0000 C   0  0
   21.7736    7.3423    0.0000 O   0  0
   18.1011    7.2972    0.0000 O   0  0
   20.5104    7.7069    0.0000 O   0  0
   21.2736    6.6467    0.0000 C   0  0
   21.9308    6.2672    0.0000 S   0  0
   22.5881    6.6467    0.0000 O   0  0
   21.7345    5.5341    0.0000 O   0  5
   22.5881    5.8877    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 23  4  1  0
  2  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  CHG  1  36  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010003

> <Synonyms>
LMGL04010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010003

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O

> <MMDid>
25294

> <Molecular_Formula>
C25H45O11S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
553.267712

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
   16.8287    5.6568    0.0000 C   0  0  1  0  0  0
   16.1718    6.0349    0.0000 C   0  0
   15.5148    5.6568    0.0000 O   0  0
   14.8579    6.0349    0.0000 C   0  0
   14.8579    6.7943    0.0000 O   0  0
   16.4489    5.0000    0.0000 O   0  0
   14.2012    5.6568    0.0000 C   0  0
   13.5442    6.0349    0.0000 C   0  0
   12.8873    5.6568    0.0000 C   0  0
   12.2304    6.0349    0.0000 C   0  0
   11.5734    5.6568    0.0000 C   0  0
   10.9166    6.0349    0.0000 C   0  0
   10.2597    5.6568    0.0000 C   0  0
    9.6027    6.0349    0.0000 C   0  0
    8.9458    5.6568    0.0000 C   0  0
    8.2889    6.0349    0.0000 C   0  0
   17.4857    6.0361    0.0000 C   0  0
    7.6322    5.6568    0.0000 C   0  0
    6.9737    6.0336    0.0000 C   0  0
    6.3152    6.0336    0.0000 C   0  0
    5.6568    5.6568    0.0000 C   0  0
    5.0000    6.0349    0.0000 C   0  0
   18.1426    5.6568    0.0000 O   0  0
   21.1407    7.5113    0.0000 C   0  0  2  0  0  0
   20.5298    6.4531    0.0000 C   0  0  2  0  0  0
   19.3474    6.7628    0.0000 O   0  0
   18.1725    6.4267    0.0000 C   0  0  1  0  0  0
   18.7834    7.4852    0.0000 C   0  0
   19.9657    7.1756    0.0000 C   0  0
   21.7623    7.3450    0.0000 O   0  0
   18.0911    7.2998    0.0000 O   0  0
   20.4995    7.7093    0.0000 O   0  0
   21.2625    6.6494    0.0000 C   0  0
   21.9195    6.2701    0.0000 S   0  0
   22.5766    6.6494    0.0000 O   0  0
   21.7232    5.5373    0.0000 O   0  5
   22.5766    5.8907    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
  1  6  1  6
 17  1  1  0
 23 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  CHG  1  36  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010004

> <Synonyms>
LMGL04010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010004

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O

> <MMDid>
25295

> <Molecular_Formula>
C25H45O11S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
553.267712

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
   15.9807    6.7891    0.0000 C   0  0  1  0  0  0
   15.3294    7.1642    0.0000 C   0  0
   15.6043    6.1381    0.0000 O   0  0
   16.6322    7.1652    0.0000 C   0  0
   14.9221    5.7531    0.0000 C   0  0
   14.9221    5.0000    0.0000 O   0  0
   14.6751    6.7858    0.0000 O   0  0
   14.2709    6.1294    0.0000 C   0  0
   13.6144    5.7531    0.0000 C   0  0
   12.9584    6.1294    0.0000 C   0  0
   12.3022    5.7531    0.0000 C   0  0
   11.6477    6.1312    0.0000 C   0  0
   10.9930    5.7531    0.0000 C   0  0
   10.3385    6.1312    0.0000 C   0  0
    9.6839    5.7531    0.0000 C   0  0
    8.9280    5.7531    0.0000 C   0  0
    8.2732    6.1310    0.0000 C   0  0
    7.6188    5.7531    0.0000 C   0  0
    6.9640    6.1310    0.0000 C   0  0
    6.3094    5.7531    0.0000 C   0  0
    5.6546    6.1310    0.0000 C   0  0
    5.0000    5.7531    0.0000 C   0  0
   17.2835    6.7891    0.0000 O   0  0
   20.2709    8.6370    0.0000 C   0  0  2  0  0  0
   19.6621    7.5826    0.0000 C   0  0  2  0  0  0
   18.4840    7.8912    0.0000 O   0  0
   17.3133    7.5563    0.0000 C   0  0  1  0  0  0
   17.9220    8.6110    0.0000 C   0  0
   19.1001    8.3025    0.0000 C   0  0
   20.8903    8.4712    0.0000 O   0  0
   17.2321    8.4263    0.0000 O   0  0
   19.6319    8.8343    0.0000 O   0  0
   20.3922    7.7782    0.0000 C   0  0
   21.0468    7.4003    0.0000 S   0  0
   21.7017    7.7782    0.0000 O   0  0
   20.8512    6.6700    0.0000 O   0  5
   21.7017    7.0222    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 23  4  1  0
  5  6  2  0
  5  8  1  0
  5  3  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  CHG  1  36  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010005

> <Synonyms>
LMGL04010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010005

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O

> <MMDid>
25296

> <Molecular_Formula>
C25H45O11S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
553.267712

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
   15.9861    6.7890    0.0000 C   0  0  1  0  0  0
   15.3349    7.1641    0.0000 C   0  0
   15.6097    6.1380    0.0000 O   0  0
   16.6375    7.1651    0.0000 C   0  0
   14.9274    5.7530    0.0000 C   0  0
   14.9274    5.0000    0.0000 O   0  0
   14.6805    6.7857    0.0000 O   0  0
   14.2763    6.1293    0.0000 C   0  0
   13.6199    5.7531    0.0000 C   0  0
   12.9639    6.1294    0.0000 C   0  0
   12.3078    5.7531    0.0000 C   0  0
   11.6516    6.1294    0.0000 C   0  0
   10.9955    5.7531    0.0000 C   0  0
   10.3394    6.1294    0.0000 C   0  0
    9.6834    5.7531    0.0000 C   0  0
    9.0288    6.1311    0.0000 C   0  0
    8.3743    5.7531    0.0000 C   0  0
    7.6185    5.7531    0.0000 C   0  0
    6.9638    6.1309    0.0000 C   0  0
    6.3092    5.7531    0.0000 C   0  0
    5.6546    6.1309    0.0000 C   0  0
    5.0000    5.7531    0.0000 C   0  0
   17.2888    6.7890    0.0000 O   0  0
   20.2759    8.6368    0.0000 C   0  0  2  0  0  0
   19.6672    7.5825    0.0000 C   0  0  2  0  0  0
   18.4892    7.8910    0.0000 O   0  0
   17.3186    7.5562    0.0000 C   0  0  1  0  0  0
   17.9272    8.6108    0.0000 C   0  0
   19.1052    8.3023    0.0000 C   0  0
   20.8953    8.4711    0.0000 O   0  0
   17.2374    8.4261    0.0000 O   0  0
   19.6371    8.8341    0.0000 O   0  0
   20.3973    7.7781    0.0000 C   0  0
   21.0520    7.4001    0.0000 S   0  0
   21.7067    7.7781    0.0000 O   0  0
   20.8564    6.6699    0.0000 O   0  5
   21.7067    7.0221    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 23  4  1  0
  5  6  2  0
  5  8  1  0
  5  3  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  CHG  1  36  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010006

> <Synonyms>
LMGL04010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010006

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCC(=O)O[C@H](CO)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O

> <MMDid>
25297

> <Molecular_Formula>
C25H45O11S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
553.267712

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
   15.9840    6.7914    0.0000 C   0  0  2  0  0  0
   15.3300    7.1679    0.0000 C   0  0
   14.6758    6.7914    0.0000 O   0  0
   16.6383    7.1691    0.0000 C   0  0
   15.6060    6.1373    0.0000 O   0  0
   14.9241    5.7525    0.0000 C   0  0
   14.9241    5.0000    0.0000 O   0  0
   14.2735    6.1286    0.0000 C   0  0
   13.6174    5.7526    0.0000 C   0  0
   12.9618    6.1287    0.0000 C   0  0
   12.3061    5.7526    0.0000 C   0  0
   11.6503    6.1287    0.0000 C   0  0
   10.9947    5.7526    0.0000 C   0  0
   10.3390    6.1287    0.0000 C   0  0
    9.6833    5.7526    0.0000 C   0  0
    9.0276    6.1287    0.0000 C   0  0
    8.3720    5.7526    0.0000 C   0  0
    7.7179    6.1305    0.0000 C   0  0
    7.0637    5.7526    0.0000 C   0  0
    6.3084    5.7526    0.0000 C   0  0
    5.6541    6.1303    0.0000 C   0  0
    5.0000    5.7526    0.0000 C   0  0
   17.2925    6.7914    0.0000 O   0  0
   20.2778    8.6380    0.0000 C   0  0  2  0  0  0
   19.6695    7.5843    0.0000 C   0  0  2  0  0  0
   18.4922    7.8926    0.0000 O   0  0
   17.3222    7.5581    0.0000 C   0  0  1  0  0  0
   17.9306    8.6119    0.0000 C   0  0
   19.1079    8.3037    0.0000 C   0  0
   20.8968    8.4724    0.0000 O   0  0
   17.2411    8.4274    0.0000 O   0  0
   19.6393    8.8352    0.0000 O   0  0
   20.3992    7.7798    0.0000 C   0  0
   21.0534    7.4021    0.0000 S   0  0
   21.7077    7.7798    0.0000 O   0  0
   20.8578    6.6724    0.0000 O   0  5
   21.7077    7.0243    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  5  1  6
  4  1  1  0
 23  4  1  0
  6  7  2  0
  6  8  1  0
  6  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  CHG  1  36  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL04010007

> <Synonyms>
LMGL04010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL04010007

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCC(=O)O[C@H](CO)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O

> <MMDid>
25298

> <Molecular_Formula>
C25H45O11S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
553.267712

$$$$

  SciTegic01210910592D

 58 58  0  0  0  0            999 V2000
   20.2518    6.8355    0.0000 O   0  0
   19.5806    7.2220    0.0000 C   0  0
   18.9090    6.8355    0.0000 C   0  0  1  0  0  0
   18.2378    7.2220    0.0000 C   0  0
   17.5663    6.8355    0.0000 O   0  0
   16.8951    7.2220    0.0000 C   0  0
   16.8951    7.9979    0.0000 O   0  0
   18.5211    6.1640    0.0000 O   0  0
   17.8499    5.7761    0.0000 C   0  0
   17.8499    5.0000    0.0000 O   0  0
   17.1785    6.1640    0.0000 C   0  0
   16.2237    6.8355    0.0000 C   0  0
   16.5022    5.7761    0.0000 C   0  0
   15.8256    6.1640    0.0000 C   0  0
   15.1490    5.7761    0.0000 C   0  0
   14.4724    5.7761    0.0000 C   0  0
   13.7958    6.1640    0.0000 C   0  0
   13.1193    5.7761    0.0000 C   0  0
   12.4427    5.7761    0.0000 C   0  0
   11.7661    6.1640    0.0000 C   0  0
   11.0895    5.7761    0.0000 C   0  0
   10.4128    5.7761    0.0000 C   0  0
    9.7363    6.1640    0.0000 C   0  0
    9.0596    5.7761    0.0000 C   0  0
    8.3831    5.7761    0.0000 C   0  0
    7.7064    6.1640    0.0000 C   0  0
    7.0299    5.7761    0.0000 C   0  0
    6.3532    5.7761    0.0000 C   0  0
    5.6767    6.1640    0.0000 C   0  0
    5.0000    5.7761    0.0000 C   0  0
   15.5475    7.2220    0.0000 C   0  0
   14.8708    6.8355    0.0000 C   0  0
   14.1943    7.2220    0.0000 C   0  0
   13.5176    6.8355    0.0000 C   0  0
   12.8411    7.2220    0.0000 C   0  0
   12.1644    6.8355    0.0000 C   0  0
   11.4879    7.2220    0.0000 C   0  0
   10.8112    7.2220    0.0000 C   0  0
   10.1346    6.8355    0.0000 C   0  0
    9.4580    7.2220    0.0000 C   0  0
    8.7814    6.8355    0.0000 C   0  0
    8.1048    7.2220    0.0000 C   0  0
    7.4282    6.8355    0.0000 C   0  0
    6.7517    7.2220    0.0000 C   0  0
    6.0751    6.8355    0.0000 C   0  0
    5.3985    7.2220    0.0000 C   0  0
   23.3311    9.0108    0.0000 C   0  0  2  0  0  0
   22.7038    7.9240    0.0000 C   0  0  2  0  0  0
   21.4894    8.2422    0.0000 O   0  0
   20.2827    7.8969    0.0000 C   0  0  1  0  0  0
   20.9103    8.9840    0.0000 C   0  0
   22.1245    8.6660    0.0000 C   0  0
   23.9695    8.8400    0.0000 O   0  0
   20.1991    8.7936    0.0000 O   0  0
   22.6726    9.2143    0.0000 O   0  0
   23.8318    8.2263    0.0000 C   0  0
   24.3816    7.6765    0.0000 O   0  0
   24.0331    8.9772    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 47 53  1  0
 47 48  1  1
 50 49  1  1
 48 49  1  1
 51 54  1  0
 52 55  1  0
 50  1  1  0
 48 56  1  0
 56 57  2  0
 56 58  1  0
M  STY  1   1 SUP
M  SAL   1  3  56  57  58
M  SBL   1  1  56
M  SMT   1 COOH
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010002

> <Synonyms>
LMGL05010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010002

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H]([C@@H](O)C(O)C1O)C(=O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25299

> <Molecular_Formula>
C47H76O11

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.538765

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
   19.9124    6.8427    0.0000 O   0  0
   19.2385    7.2308    0.0000 C   0  0
   18.5642    6.8427    0.0000 C   0  0  1  0  0  0
   17.8904    7.2308    0.0000 C   0  0
   17.2162    6.8427    0.0000 O   0  0
   16.5423    7.2308    0.0000 C   0  0
   16.5423    8.0098    0.0000 O   0  0
   18.1748    6.1687    0.0000 O   0  0
   17.5008    5.7792    0.0000 C   0  0
   17.5008    5.0000    0.0000 O   0  0
   16.8269    6.1687    0.0000 C   0  0
   15.8682    6.8427    0.0000 C   0  0
   16.1478    5.7792    0.0000 C   0  0
   15.4686    6.1687    0.0000 C   0  0
   14.7893    5.7792    0.0000 C   0  0
   14.1100    6.1687    0.0000 C   0  0
   13.4306    5.7792    0.0000 C   0  0
   12.7515    6.1687    0.0000 C   0  0
   12.0721    5.7792    0.0000 C   0  0
   11.3928    6.1687    0.0000 C   0  0
   10.7135    5.7792    0.0000 C   0  0
   10.0342    6.1687    0.0000 C   0  0
    9.3550    5.7792    0.0000 C   0  0
    8.6756    6.1687    0.0000 C   0  0
    7.9963    5.7792    0.0000 C   0  0
    7.3171    6.1687    0.0000 C   0  0
    6.6378    5.7792    0.0000 C   0  0
    5.9584    6.1687    0.0000 C   0  0
   15.1893    7.2308    0.0000 C   0  0
   14.5100    6.8427    0.0000 C   0  0
   13.8307    7.2308    0.0000 C   0  0
   13.1515    6.8427    0.0000 C   0  0
   12.4722    7.2308    0.0000 C   0  0
   11.7928    6.8427    0.0000 C   0  0
   11.1136    7.2308    0.0000 C   0  0
   10.4343    6.8427    0.0000 C   0  0
    9.7549    7.2308    0.0000 C   0  0
    9.0757    6.8427    0.0000 C   0  0
    8.3963    7.2308    0.0000 C   0  0
    7.7172    6.8427    0.0000 C   0  0
    7.0378    7.2308    0.0000 C   0  0
    6.3585    6.8427    0.0000 C   0  0
    5.6792    7.2308    0.0000 C   0  0
    5.0000    6.8427    0.0000 C   0  0
   22.9798    8.9335    0.0000 C   0  0  2  0  0  0
   22.3497    7.8422    0.0000 C   0  0  2  0  0  0
   21.1305    8.1616    0.0000 O   0  0
   19.9189    7.8151    0.0000 C   0  0  1  0  0  0
   20.5490    8.9066    0.0000 C   0  0
   21.7680    8.5874    0.0000 C   0  0
   23.6207    8.7619    0.0000 O   0  0
   19.8349    8.7154    0.0000 O   0  0
   22.9747    8.0096    0.0000 C   0  0
   23.3686    7.7822    0.0000 N   0  0
   22.3185    9.1378    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 45 51  1  0
 45 46  1  1
 48 47  1  1
 46 47  1  1
 49 52  1  0
 46 53  1  0
 53 54  1  0
 50 55  1  0
  1 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010003

> <Synonyms>
LMGL05010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CN)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25300

> <Molecular_Formula>
C45H87NO9

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.638084

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
   17.1123    6.8364    0.0000 C   0  0  1  0  0  0
   16.4438    7.2214    0.0000 C   0  0
   16.7260    6.1681    0.0000 O   0  0
   17.7810    7.2225    0.0000 C   0  0
   16.0257    5.7730    0.0000 C   0  0
   16.0257    5.0000    0.0000 O   0  0
   15.7722    6.8330    0.0000 O   0  0
   15.1000    7.2206    0.0000 C   0  0
   15.0995    7.9966    0.0000 O   0  0
   14.4283    6.8323    0.0000 C   0  0
   13.7552    7.2180    0.0000 C   0  0
   13.0816    6.8326    0.0000 C   0  0
   12.4082    7.2180    0.0000 C   0  0
   11.7348    6.8326    0.0000 C   0  0
   11.0614    7.2180    0.0000 C   0  0
   10.3880    6.8326    0.0000 C   0  0
    9.7144    7.2180    0.0000 C   0  0
    9.0410    6.8326    0.0000 C   0  0
    8.3675    7.2180    0.0000 C   0  0
    7.6940    6.8326    0.0000 C   0  0
    7.0205    7.2180    0.0000 C   0  0
    6.3470    6.8326    0.0000 C   0  0
    5.6736    7.2180    0.0000 C   0  0
    5.0000    6.8326    0.0000 C   0  0
   15.3573    6.1592    0.0000 C   0  0
   14.6835    5.7731    0.0000 C   0  0
   14.0101    6.1593    0.0000 C   0  0
   13.3366    5.7731    0.0000 C   0  0
   12.6631    6.1593    0.0000 C   0  0
   11.9896    5.7731    0.0000 C   0  0
   11.3161    6.1593    0.0000 C   0  0
   10.6427    5.7731    0.0000 C   0  0
    9.9692    6.1593    0.0000 C   0  0
    9.2958    5.7731    0.0000 C   0  0
    8.6223    6.1593    0.0000 C   0  0
    7.9488    5.7731    0.0000 C   0  0
    7.2753    6.1593    0.0000 C   0  0
    6.6018    5.7731    0.0000 C   0  0
    5.9283    6.1593    0.0000 C   0  0
   18.4495    6.8364    0.0000 O   0  0
   21.5159    8.7331    0.0000 C   0  0  2  0  0  0
   20.8910    7.6509    0.0000 C   0  0  2  0  0  0
   19.6818    7.9676    0.0000 O   0  0
   18.4801    7.6239    0.0000 C   0  0  1  0  0  0
   19.1049    8.7064    0.0000 C   0  0
   20.3142    8.3898    0.0000 C   0  0
   22.1516    8.5630    0.0000 O   0  0
   18.3968    8.5168    0.0000 O   0  0
   20.8600    8.9356    0.0000 O   0  0
   21.6405    7.8516    0.0000 C   0  0
   22.3124    7.4637    0.0000 S   0  0
   22.9845    7.8516    0.0000 O   0  0
   22.1116    6.7142    0.0000 O   0  5
   22.9845    7.0757    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 40  4  1  0
  5  6  2  0
  5 25  1  0
  5  3  1  0
  2  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 41 47  1  0
 41 42  1  1
 44 43  1  1
 42 43  1  1
 45 48  1  0
 46 49  1  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  2  0
 40 44  1  0
M  CHG  1  53  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010004

> <Synonyms>
LMGL05010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25301

> <Molecular_Formula>
C41H77O12S

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
793.513027

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
   17.1164    6.8370    0.0000 C   0  0  1  0  0  0
   16.4477    7.2222    0.0000 C   0  0
   16.7299    6.1685    0.0000 O   0  0
   17.7853    7.2232    0.0000 C   0  0
   16.0294    5.7732    0.0000 C   0  0
   16.0294    5.0000    0.0000 O   0  0
   15.7759    6.8337    0.0000 O   0  0
   15.1034    7.2213    0.0000 C   0  0
   15.1029    7.9976    0.0000 O   0  0
   14.4315    6.8329    0.0000 C   0  0
   13.7582    7.2187    0.0000 C   0  0
   13.0843    6.8332    0.0000 C   0  0
   12.4107    7.2187    0.0000 C   0  0
   11.7371    6.8332    0.0000 C   0  0
   11.0635    7.2187    0.0000 C   0  0
   10.3898    6.8332    0.0000 C   0  0
    9.7160    7.2187    0.0000 C   0  0
    9.0424    6.8332    0.0000 C   0  0
    8.3686    7.2187    0.0000 C   0  0
    7.6949    6.8332    0.0000 C   0  0
    7.0212    7.2187    0.0000 C   0  0
    6.3475    6.8332    0.0000 C   0  0
    5.6738    7.2187    0.0000 C   0  0
    5.0000    6.8332    0.0000 C   0  0
   15.3608    6.1596    0.0000 C   0  0
   14.6867    5.7733    0.0000 C   0  0
   14.0132    6.1597    0.0000 C   0  0
   13.3394    5.7733    0.0000 C   0  0
   12.6657    6.1597    0.0000 C   0  0
   11.9920    5.7733    0.0000 C   0  0
   11.3182    6.1597    0.0000 C   0  0
   10.6446    5.7733    0.0000 C   0  0
    9.9708    6.1597    0.0000 C   0  0
    9.2973    5.7733    0.0000 C   0  0
    8.6236    6.1597    0.0000 C   0  0
    7.9498    5.7733    0.0000 C   0  0
    7.2761    6.1597    0.0000 C   0  0
   18.4541    6.8370    0.0000 O   0  0
   21.5214    8.7344    0.0000 C   0  0  2  0  0  0
   20.8964    7.6518    0.0000 C   0  0  2  0  0  0
   19.6868    7.9686    0.0000 O   0  0
   18.4846    7.6248    0.0000 C   0  0  1  0  0  0
   19.1097    8.7077    0.0000 C   0  0
   20.3193    8.3909    0.0000 C   0  0
   22.1574    8.5642    0.0000 O   0  0
   18.4013    8.5180    0.0000 O   0  0
   20.8654    8.9369    0.0000 O   0  0
   21.6461    7.8526    0.0000 C   0  0
   22.3183    7.4645    0.0000 S   0  0
   22.9906    7.8526    0.0000 O   0  0
   22.1173    6.7147    0.0000 O   0  5
   22.9906    7.0764    0.0000 O   0  0
    6.6586    5.8032    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 38  4  1  0
  5  6  2  0
  5 25  1  0
  5  3  1  0
  2  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 39 45  1  0
 39 40  1  1
 42 41  1  1
 40 41  1  1
 43 46  1  0
 44 47  1  0
 40 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  2  0
 38 42  1  0
 37 53  1  0
M  CHG  1  51  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010005

> <Synonyms>
LMGL05010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25302

> <Molecular_Formula>
C40H75O12S

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
779.497377

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
   17.0896    6.8452    0.0000 C   0  0  1  0  0  0
   16.4179    7.2318    0.0000 C   0  0
   15.7462    6.8452    0.0000 O   0  0
   15.0746    7.2318    0.0000 C   0  0
   15.0746    8.0081    0.0000 O   0  0
   16.7013    6.1736    0.0000 O   0  0
   14.4030    6.8452    0.0000 C   0  0
   13.7314    7.2318    0.0000 C   0  0
   13.0598    6.8452    0.0000 C   0  0
   12.3881    7.2318    0.0000 C   0  0
   11.7164    6.8452    0.0000 C   0  0
   11.0449    7.2318    0.0000 C   0  0
   10.3733    6.8452    0.0000 C   0  0
    9.7016    7.2318    0.0000 C   0  0
    9.0300    6.8452    0.0000 C   0  0
    8.3583    7.2318    0.0000 C   0  0
    7.6868    6.8452    0.0000 C   0  0
    7.0152    7.2330    0.0000 C   0  0
    6.3434    6.8452    0.0000 C   0  0
    5.6717    7.2330    0.0000 C   0  0
    5.0000    6.8452    0.0000 C   0  0
   17.7612    7.2330    0.0000 C   0  0
   15.9977    5.7766    0.0000 C   0  0
   15.9977    5.0000    0.0000 O   0  0
   15.3262    6.1646    0.0000 C   0  0
   14.6545    5.7766    0.0000 C   0  0
   13.9830    6.1646    0.0000 C   0  0
   13.3113    5.7766    0.0000 C   0  0
   12.6396    6.1646    0.0000 C   0  0
   11.9679    5.7766    0.0000 C   0  0
   11.2964    6.1646    0.0000 C   0  0
   10.6247    5.7766    0.0000 C   0  0
    9.8491    5.7766    0.0000 C   0  0
    9.1773    6.1644    0.0000 C   0  0
    8.5057    5.7766    0.0000 C   0  0
    7.8338    6.1644    0.0000 C   0  0
    7.1622    5.7766    0.0000 C   0  0
    6.4905    6.1644    0.0000 C   0  0
    5.8188    5.7766    0.0000 C   0  0
   18.4329    6.8452    0.0000 O   0  0
   21.4982    8.7413    0.0000 C   0  0  2  0  0  0
   20.8736    7.6593    0.0000 C   0  0  2  0  0  0
   19.6648    7.9759    0.0000 O   0  0
   18.4635    7.6324    0.0000 C   0  0  1  0  0  0
   19.0881    8.7145    0.0000 C   0  0
   20.2969    8.3980    0.0000 C   0  0
   22.1337    8.5711    0.0000 O   0  0
   18.3802    8.5249    0.0000 O   0  0
   20.8426    8.9437    0.0000 O   0  0
   21.6228    7.8601    0.0000 C   0  0
   22.2945    7.4723    0.0000 S   0  0
   22.9663    7.8601    0.0000 O   0  0
   22.0937    6.7230    0.0000 O   0  5
   22.9663    7.0844    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1  6  1  6
 22  1  1  0
 40 22  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 23  6  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 41 47  1  0
 41 42  1  1
 44 43  1  1
 42 43  1  1
 45 48  1  0
 46 49  1  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  2  0
 40 44  1  0
M  CHG  1  53  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010006

> <Synonyms>
LMGL05010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
25303

> <Molecular_Formula>
C41H75O12S

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
791.497377

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
   17.1138    6.8367    0.0000 C   0  0  1  0  0  0
   16.4452    7.2217    0.0000 C   0  0
   16.7274    6.1683    0.0000 O   0  0
   17.7825    7.2228    0.0000 C   0  0
   16.0271    5.7731    0.0000 C   0  0
   16.0271    5.0000    0.0000 O   0  0
   15.7736    6.8333    0.0000 O   0  0
   15.1013    7.2209    0.0000 C   0  0
   15.1008    7.9969    0.0000 O   0  0
   14.4295    6.8325    0.0000 C   0  0
   13.7563    7.2182    0.0000 C   0  0
   13.0826    6.8328    0.0000 C   0  0
   12.4092    7.2182    0.0000 C   0  0
   11.7356    6.8328    0.0000 C   0  0
   11.0622    7.2182    0.0000 C   0  0
   10.3886    6.8328    0.0000 C   0  0
    9.7150    7.2182    0.0000 C   0  0
    9.0415    6.8328    0.0000 C   0  0
    8.3679    7.2182    0.0000 C   0  0
    7.6944    6.8328    0.0000 C   0  0
    7.0207    7.2182    0.0000 C   0  0
    6.3472    6.8328    0.0000 C   0  0
    5.6736    7.2182    0.0000 C   0  0
    5.0000    6.8328    0.0000 C   0  0
   15.3586    6.1593    0.0000 C   0  0
   14.6847    5.7731    0.0000 C   0  0
   14.0112    6.1594    0.0000 C   0  0
   13.3376    5.7731    0.0000 C   0  0
   12.6657    6.1612    0.0000 C   0  0
   11.9937    5.7731    0.0000 C   0  0
   11.3218    6.1612    0.0000 C   0  0
   10.6497    5.7731    0.0000 C   0  0
    9.9779    6.1612    0.0000 C   0  0
    9.3058    5.7731    0.0000 C   0  0
    8.5300    5.7731    0.0000 C   0  0
    7.8578    6.1610    0.0000 C   0  0
    7.1859    5.7731    0.0000 C   0  0
    6.5138    6.1610    0.0000 C   0  0
    5.8418    5.7731    0.0000 C   0  0
   18.4512    6.8367    0.0000 O   0  0
   21.5179    8.7336    0.0000 C   0  0  2  0  0  0
   20.8930    7.6512    0.0000 C   0  0  2  0  0  0
   19.6836    7.9680    0.0000 O   0  0
   18.4818    7.6242    0.0000 C   0  0  1  0  0  0
   19.1067    8.7069    0.0000 C   0  0
   20.3161    8.3902    0.0000 C   0  0
   22.1538    8.5634    0.0000 O   0  0
   18.3984    8.5173    0.0000 O   0  0
   20.8620    8.9361    0.0000 O   0  0
   21.6426    7.8520    0.0000 C   0  0
   22.3146    7.4640    0.0000 S   0  0
   22.9867    7.8520    0.0000 O   0  0
   22.1137    6.7144    0.0000 O   0  5
   22.9867    7.0759    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 40  4  1  0
  5  6  2  0
  5 25  1  0
  5  3  1  0
  2  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 41 47  1  0
 41 42  1  1
 44 43  1  1
 42 43  1  1
 45 48  1  0
 46 49  1  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  2  0
 40 44  1  0
M  CHG  1  53  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010007

> <Synonyms>
LMGL05010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCC

> <MMDid>
25304

> <Molecular_Formula>
C41H75O12S

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
791.497377

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
   17.1130    6.8365    0.0000 C   0  0  1  0  0  0
   16.4445    7.2216    0.0000 C   0  0
   16.7267    6.1682    0.0000 O   0  0
   17.7817    7.2226    0.0000 C   0  0
   16.0264    5.7730    0.0000 C   0  0
   16.0264    5.0000    0.0000 O   0  0
   15.7729    6.8331    0.0000 O   0  0
   15.1006    7.2207    0.0000 C   0  0
   15.1001    7.9967    0.0000 O   0  0
   14.4289    6.8324    0.0000 C   0  0
   13.7558    7.2181    0.0000 C   0  0
   13.0821    6.8327    0.0000 C   0  0
   12.4087    7.2181    0.0000 C   0  0
   11.7352    6.8327    0.0000 C   0  0
   11.0618    7.2181    0.0000 C   0  0
   10.3883    6.8327    0.0000 C   0  0
    9.7147    7.2181    0.0000 C   0  0
    9.0413    6.8327    0.0000 C   0  0
    8.3677    7.2181    0.0000 C   0  0
    7.6942    6.8327    0.0000 C   0  0
    7.0206    7.2181    0.0000 C   0  0
    6.3471    6.8327    0.0000 C   0  0
    5.6736    7.2181    0.0000 C   0  0
    5.0000    6.8327    0.0000 C   0  0
   15.3579    6.1593    0.0000 C   0  0
   14.6841    5.7731    0.0000 C   0  0
   14.0107    6.1594    0.0000 C   0  0
   13.3371    5.7731    0.0000 C   0  0
   12.6636    6.1594    0.0000 C   0  0
   11.9901    5.7731    0.0000 C   0  0
   11.3165    6.1594    0.0000 C   0  0
   10.6431    5.7731    0.0000 C   0  0
    9.9695    6.1594    0.0000 C   0  0
    9.2961    5.7731    0.0000 C   0  0
    8.6243    6.1612    0.0000 C   0  0
    7.9523    5.7731    0.0000 C   0  0
    7.1763    5.7731    0.0000 C   0  0
    6.5043    6.1610    0.0000 C   0  0
    5.8324    5.7731    0.0000 C   0  0
   18.4503    6.8365    0.0000 O   0  0
   21.5169    8.7334    0.0000 C   0  0  2  0  0  0
   20.8920    7.6510    0.0000 C   0  0  2  0  0  0
   19.6827    7.9678    0.0000 O   0  0
   18.4809    7.6240    0.0000 C   0  0  1  0  0  0
   19.1058    8.7066    0.0000 C   0  0
   20.3151    8.3900    0.0000 C   0  0
   22.1527    8.5632    0.0000 O   0  0
   18.3976    8.5170    0.0000 O   0  0
   20.8610    8.9358    0.0000 O   0  0
   21.6415    7.8518    0.0000 C   0  0
   22.3135    7.4639    0.0000 S   0  0
   22.9856    7.8518    0.0000 O   0  0
   22.1126    6.7143    0.0000 O   0  5
   22.9856    7.0758    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 40  4  1  0
  5  6  2  0
  5 25  1  0
  5  3  1  0
  2  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 38  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 41 47  1  0
 41 42  1  1
 44 43  1  1
 42 43  1  1
 45 48  1  0
 46 49  1  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  2  0
 40 44  1  0
M  CHG  1  53  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010008

> <Synonyms>
LMGL05010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/CC

> <MMDid>
25305

> <Molecular_Formula>
C41H75O12S

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
791.497377

$$$$

  SciTegic01210910592D

 58 58  0  0  0  0            999 V2000
   19.3151    6.7793    0.0000 C   0  0  2  0  0  0
   18.6654    7.1533    0.0000 C   0  0
   18.0157    6.7793    0.0000 O   0  0
   17.3660    7.1533    0.0000 C   0  0
   17.3660    7.9043    0.0000 O   0  0
   16.7164    6.7793    0.0000 C   0  0
   16.0666    7.1533    0.0000 C   0  0
   19.9649    7.1544    0.0000 C   0  0
   18.9395    6.1296    0.0000 O   0  0
   18.2623    5.7475    0.0000 C   0  0
   18.2623    5.0000    0.0000 O   0  0
   17.6160    6.1210    0.0000 C   0  0
   16.9645    5.7476    0.0000 C   0  0
   16.3132    6.1211    0.0000 C   0  0
   15.6620    5.7476    0.0000 C   0  0
   15.0106    6.1211    0.0000 C   0  0
   14.3594    5.7476    0.0000 C   0  0
   13.7082    6.1211    0.0000 C   0  0
   13.0569    5.7476    0.0000 C   0  0
   12.4057    6.1211    0.0000 C   0  0
   11.7544    5.7476    0.0000 C   0  0
   11.1048    6.1229    0.0000 C   0  0
   10.4550    5.7476    0.0000 C   0  0
    9.7048    5.7476    0.0000 C   0  0
    9.0550    6.1227    0.0000 C   0  0
    8.4053    5.7476    0.0000 C   0  0
   15.4170    6.7793    0.0000 C   0  0
   14.7656    7.1519    0.0000 C   0  0
   14.1144    7.1519    0.0000 C   0  0
   10.8582    7.1519    0.0000 C   0  0
   10.2069    7.1519    0.0000 C   0  0
   13.4632    6.7793    0.0000 C   0  0
   12.8119    7.1519    0.0000 C   0  0
   12.1607    7.1519    0.0000 C   0  0
   11.5094    6.7793    0.0000 C   0  0
    9.5557    6.7793    0.0000 C   0  0
    8.9045    7.1519    0.0000 C   0  0
    8.2532    7.1519    0.0000 C   0  0
    7.6020    6.7793    0.0000 C   0  0
    6.9508    7.1519    0.0000 C   0  0
    6.2995    6.7793    0.0000 C   0  0
    5.6498    7.1544    0.0000 C   0  0
    5.0000    6.7793    0.0000 C   0  0
   20.6146    6.7793    0.0000 O   0  0
   23.5798    8.6134    0.0000 C   0  0  2  0  0  0
   22.9756    7.5669    0.0000 C   0  0  2  0  0  0
   21.8063    7.8731    0.0000 O   0  0
   20.6442    7.5408    0.0000 C   0  0  1  0  0  0
   21.2484    8.5875    0.0000 C   0  0
   22.4178    8.2814    0.0000 C   0  0
   24.1946    8.4489    0.0000 O   0  0
   20.5636    8.4043    0.0000 O   0  0
   22.9456    8.8092    0.0000 O   0  0
   23.7002    7.7610    0.0000 C   0  0
   24.3500    7.3859    0.0000 S   0  0
   25.0000    7.7610    0.0000 O   0  0
   24.1559    6.6611    0.0000 O   0  5
   25.0000    7.0107    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7 27  1  0
  1  9  1  6
  8  1  1  0
 44  8  1  0
 10 11  2  0
 10 12  1  0
 10  9  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 25  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 35 30  1  0
 30 31  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 45 51  1  0
 45 46  1  1
 48 47  1  1
 46 47  1  1
 49 52  1  0
 50 53  1  0
 46 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  2  0
 44 48  1  0
M  CHG  1  57  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05010009

> <Synonyms>
LMGL05010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05010009

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/CC

> <MMDid>
25306

> <Molecular_Formula>
C45H75O12S

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
839.497377

$$$$

  SciTegic01210910592D

133135  0  0  0  0            999 V2000
   17.2935    5.9245    0.0000 C   0  0
   17.9021    5.5782    0.0000 C   0  0
   18.5065    5.9245    0.0000 O   0  0
   17.6507    6.5234    0.0000 O   0  0
   18.8488    6.5234    0.0000 C   0  0  1  0  0  0
   18.2511    6.8696    0.0000 C   0  0
   19.4391    6.8301    0.0000 C   0  0
   20.0259    6.4914    0.0000 O   0  0
   17.0614    9.3278    0.0000 O   0  0
   16.4616    9.6740    0.0000 C   0  0
   15.8618    9.3278    0.0000 C   0  0  2  0  0  0
   15.2620    9.6740    0.0000 C   0  0
   14.6622    9.3278    0.0000 O   0  0
   14.0624    9.6740    0.0000 C   0  0
   13.4626    9.3278    0.0000 C   0  0
   15.5155    8.7279    0.0000 O   0  0
   14.9157    8.3817    0.0000 C   0  0
   14.3159    8.7279    0.0000 C   0  0
   16.6891    5.5782    0.0000 C   0  0
   16.0847    5.9245    0.0000 C   0  0
   15.4801    5.5782    0.0000 C   0  0
   14.8757    5.9245    0.0000 C   0  0
   14.2711    5.5782    0.0000 C   0  0
   13.6668    5.9245    0.0000 C   0  0
   13.0624    5.5782    0.0000 C   0  0
   12.4578    5.9245    0.0000 C   0  0
   11.8534    5.5782    0.0000 C   0  0
   11.2488    5.9245    0.0000 C   0  0
   10.6445    5.5782    0.0000 C   0  0
   10.0401    5.9245    0.0000 C   0  0
    9.4355    5.5782    0.0000 C   0  0
    8.8311    5.9245    0.0000 C   0  0
   17.0459    6.8696    0.0000 C   0  0
   16.4414    6.5234    0.0000 C   0  0
   15.8369    6.8696    0.0000 C   0  0
   15.2325    6.5234    0.0000 C   0  0
   14.6281    6.8696    0.0000 C   0  0
   14.0236    6.5234    0.0000 C   0  0
   13.4191    6.8696    0.0000 C   0  0
   12.8146    6.5234    0.0000 C   0  0
   12.2102    6.8696    0.0000 C   0  0
   11.6058    6.5234    0.0000 C   0  0
   11.0012    6.8696    0.0000 C   0  0
   10.3968    6.5234    0.0000 C   0  0
    9.7924    6.8696    0.0000 C   0  0
    9.1879    6.5234    0.0000 C   0  0
    8.5835    6.8696    0.0000 C   0  0
    7.9789    6.5234    0.0000 C   0  0
   12.8579    9.6740    0.0000 C   0  0
   12.2536    9.3278    0.0000 C   0  0
   11.6490    9.6740    0.0000 C   0  0
   11.0446    9.3278    0.0000 C   0  0
   10.4400    9.6740    0.0000 C   0  0
    9.8356    9.3278    0.0000 C   0  0
    9.2313    9.6740    0.0000 C   0  0
    8.6267    9.3278    0.0000 C   0  0
    8.0223    9.6740    0.0000 C   0  0
    7.4178    9.3278    0.0000 C   0  0
    6.8133    9.6740    0.0000 C   0  0
    6.2090    9.3278    0.0000 C   0  0
    5.6044    9.6740    0.0000 C   0  0
    5.0000    9.3278    0.0000 C   0  0
   13.7118    8.3817    0.0000 C   0  0
   13.1073    8.7279    0.0000 C   0  0
   12.5029    8.3817    0.0000 C   0  0
   11.8983    8.7279    0.0000 C   0  0
   11.2939    8.3817    0.0000 C   0  0
   10.6895    8.7279    0.0000 C   0  0
   10.0850    8.3817    0.0000 C   0  0
    9.4805    8.7279    0.0000 C   0  0
    8.8760    8.3817    0.0000 C   0  0
    8.2716    8.7279    0.0000 C   0  0
    7.6672    8.3817    0.0000 C   0  0
    7.0627    8.7279    0.0000 C   0  0
    6.4582    8.3817    0.0000 C   0  0
    5.8538    8.7279    0.0000 C   0  0
   15.8369    7.5327    0.0000 C   0  0
   13.4191    7.5087    0.0000 C   0  0
   11.0012    7.4882    0.0000 C   0  0
    8.5835    7.5768    0.0000 C   0  0
   16.6891    4.9577    0.0000 C   0  0
   14.2711    4.8665    0.0000 C   0  0
   11.8534    4.8901    0.0000 C   0  0
    9.4355    4.9133    0.0000 C   0  0
    5.6044   10.2175    0.0000 C   0  0
    8.0223   10.2638    0.0000 C   0  0
   10.4400   10.2871    0.0000 C   0  0
   12.8579   10.3090    0.0000 C   0  0
   13.7118    7.8043    0.0000 C   0  0
   11.2939    7.7133    0.0000 C   0  0
    8.8760    7.7347    0.0000 C   0  0
    6.4582    7.7589    0.0000 C   0  0
   19.7715   11.2252    0.0000 C   0  0  2  0  0  0
   19.2105   10.2535    0.0000 C   0  0  2  0  0  0
   18.1248   10.5378    0.0000 O   0  0
   17.0460   10.2293    0.0000 C   0  0  1  0  0  0
   17.6070   11.2011    0.0000 C   0  0
   18.6926   10.9169    0.0000 C   0  0
   20.3422   11.0724    0.0000 O   0  0
   16.9712   11.0309    0.0000 O   0  0
   19.1827   11.4069    0.0000 O   0  0
   20.7203   10.0191    0.0000 O   0  0
   19.8833   10.4339    0.0000 C   0  0
   20.7095    6.0967    0.0000 P   0  0
   20.7095    5.4820    0.0000 O   0  0
   21.3458    6.4641    0.0000 O   0  0
   19.7032   13.4334    0.0000 C   0  0  2  0  0  0
   19.1422   12.4617    0.0000 C   0  0  2  0  0  0
   18.0565   12.7460    0.0000 O   0  0
   16.9777   12.4375    0.0000 C   0  0  1  0  0  0
   17.5387   13.4093    0.0000 C   0  0
   18.6243   13.1251    0.0000 C   0  0
   20.2739   13.2805    0.0000 O   0  0
   19.1144   13.6151    0.0000 O   0  0
   19.8150   12.6420    0.0000 C   0  0
   17.5387   14.0654    0.0000 O   0  0
   20.3285   12.3455    0.0000 O   0  0
   24.0512   13.0463    0.0000 C   0  0  1  0  0  0
   23.4902   12.0746    0.0000 C   0  0  2  0  0  0
   22.4045   12.3590    0.0000 O   0  0
   21.3257   12.0505    0.0000 C   0  0  2  0  0  0
   21.8868   13.0223    0.0000 C   0  0
   22.9724   12.7381    0.0000 C   0  0
   21.2510   12.8521    0.0000 O   0  0
   23.4624   13.2281    0.0000 O   0  0
   25.0000   11.8402    0.0000 O   0  0
   24.1631   12.2550    0.0000 C   0  0
   24.0512   13.8372    0.0000 O   0  0
   17.0458    7.5662    0.0000 C   0  0
   22.8236   13.5969    0.0000 S   0  0
   23.1711   14.1989    0.0000 O   0  0
   22.2216   13.9445    0.0000 O   0  0
   22.4760   12.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  6  1  0
  7  5  1  0
  7  8  1  0
  5  3  1  1
  9 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 11 16  1  1
 17 16  1  0
 18 17  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 15 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 18 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 35 77  1  0
 39 78  1  0
 43 79  1  0
 47 80  1  0
 19 81  1  0
 23 82  1  0
 27 83  1  0
 31 84  1  0
 61 85  1  0
 57 86  1  0
 53 87  1  0
 49 88  1  0
 63 89  1  0
 67 90  1  0
 71 91  1  0
 75 92  1  0
 96 97  1  0
 97 98  1  0
 98 93  1  0
 93 99  1  0
 93 94  1  1
 96 95  1  1
 94 95  1  1
 97100  1  0
 98101  1  0
 94103  1  0
103102  1  0
 96  9  1  0
  8104  1  0
104105  2  0
104106  1  0
102104  1  0
110111  1  0
111112  1  0
112107  1  0
107113  1  0
107108  1  1
110109  1  1
108109  1  1
112114  1  0
108115  1  0
111116  1  0
115117  1  0
110100  1  0
121122  1  0
122123  1  0
123118  1  0
118119  1  1
121120  1  1
119120  1  1
122124  1  0
123125  1  0
119127  1  0
127126  1  0
118128  1  0
117121  1  0
 33129  1  0
125130  1  0
130131  2  0
130132  2  0
130133  1  0
M  STY  1   1 SUP
M  SAL   1  4 130 131 132 133
M  SBL   1  1 132
M  SMT   1 ^SO3H
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05030001

> <Synonyms>
LMGL05030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05030001

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO[C@H]1O[C@H](COP(=O)(O)OC[C@H](COC(C)CC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H](O)C(O)C1O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)C(OS(=O)(=
O)O)C3O)[C@@H](O)C(O)C2O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
25307

> <Molecular_Formula>
C105H207O26PS

> <H_Count>
207

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
105

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1947.433398

$$$$

  SciTegic01210910592D

 72 73  0  0  0  0            999 V2000
   17.9904    6.7388    0.0000 O   0  0
   17.3443    7.1117    0.0000 C   0  0
   16.6983    6.7388    0.0000 C   0  0  2  0  0  0
   16.0523    7.1117    0.0000 C   0  0
   15.4063    6.7388    0.0000 O   0  0
   14.7604    7.1117    0.0000 C   0  0
   14.1144    6.7388    0.0000 C   0  0
   16.3254    6.0928    0.0000 O   0  0
   15.6794    5.7199    0.0000 C   0  0
   15.0334    6.0928    0.0000 C   0  0
   13.4632    7.1117    0.0000 C   0  0
   12.8121    6.7388    0.0000 C   0  0
   12.1611    7.1117    0.0000 C   0  0
   11.5101    6.7388    0.0000 C   0  0
   10.8590    7.1117    0.0000 C   0  0
   10.2081    6.7388    0.0000 C   0  0
    9.5570    7.1117    0.0000 C   0  0
    8.9060    6.7388    0.0000 C   0  0
    8.2551    7.1117    0.0000 C   0  0
    7.6039    6.7388    0.0000 C   0  0
    6.9530    7.1117    0.0000 C   0  0
    6.3021    6.7388    0.0000 C   0  0
    5.6509    7.1117    0.0000 C   0  0
    5.0000    6.7388    0.0000 C   0  0
   14.3826    5.7199    0.0000 C   0  0
   13.7317    6.0928    0.0000 C   0  0
   13.0808    5.7199    0.0000 C   0  0
   12.4296    6.0928    0.0000 C   0  0
   11.7787    5.7199    0.0000 C   0  0
   11.1276    6.0928    0.0000 C   0  0
   10.4766    5.7199    0.0000 C   0  0
    9.8256    6.0928    0.0000 C   0  0
    9.1746    5.7199    0.0000 C   0  0
    8.5236    6.0928    0.0000 C   0  0
    7.8725    5.7199    0.0000 C   0  0
    7.2215    6.0928    0.0000 C   0  0
    6.5705    5.7199    0.0000 C   0  0
    5.9195    6.0928    0.0000 C   0  0
    5.6509    7.6971    0.0000 C   0  0
    8.2551    7.7470    0.0000 C   0  0
   10.8590    7.7721    0.0000 C   0  0
   13.4632    7.7956    0.0000 C   0  0
   14.3826    5.0980    0.0000 C   0  0
   11.7787    5.0000    0.0000 C   0  0
    9.1746    5.0230    0.0000 C   0  0
    6.5705    5.0491    0.0000 C   0  0
   20.9091    8.7823    0.0000 C   0  0  2  0  0  0
   20.3050    7.7358    0.0000 C   0  0  2  0  0  0
   19.1357    8.0421    0.0000 O   0  0
   17.9737    7.7098    0.0000 C   0  0  1  0  0  0
   18.5780    8.7565    0.0000 C   0  0
   19.7471    8.4504    0.0000 C   0  0
   21.5238    8.6178    0.0000 O   0  0
   17.8932    8.5731    0.0000 O   0  0
   20.2749    8.9781    0.0000 O   0  0
   21.9309    7.4834    0.0000 O   0  0
   21.0296    7.9301    0.0000 C   0  0
   20.8355   11.1606    0.0000 C   0  0  2  0  0  0
   20.2314   10.1140    0.0000 C   0  0  2  0  0  0
   19.0621   10.4203    0.0000 O   0  0
   17.9002   10.0880    0.0000 C   0  0  1  0  0  0
   18.5044   11.1347    0.0000 C   0  0
   19.6736   10.8286    0.0000 C   0  0
   21.4502   10.9961    0.0000 O   0  0
   20.2015   11.3564    0.0000 O   0  0
   20.9560   10.3083    0.0000 C   0  0
   18.5044   11.8413    0.0000 O   0  0
   21.5091    9.9890    0.0000 O   0  0
   21.5091    9.2404    0.0000 S   0  0
   20.7605    9.2404    0.0000 O   0  0
   21.5091    8.4918    0.0000 O   0  0
   22.2577    9.2404    0.0000 O   0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  3  8  1  1
  9  8  1  0
 10  9  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 23 39  1  0
 19 40  1  0
 15 41  1  0
 11 42  1  0
 25 43  1  0
 29 44  1  0
 33 45  1  0
 37 46  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 47 53  1  0
 47 48  1  1
 50 49  1  1
 48 49  1  1
 51 54  1  0
 52 55  1  0
 48 57  1  0
 57 56  1  0
 50  1  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 58 64  1  0
 58 59  1  1
 61 60  1  1
 59 60  1  1
 63 65  1  0
 59 66  1  0
 62 67  1  0
 61 54  1  0
 66 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  2  0
 69 72  1  0
M  STY  1   1 SUP
M  SAL   1  5  68  69  70  71  72
M  SBL   1  1  69
M  SMT   1 OSO3H
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05030002

> <Synonyms>
LMGL05030002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05030002

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)C(O)C2O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
25308

> <Molecular_Formula>
C55H108O16S

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1056.735811

$$$$

  SciTegic01210910592D

 72 73  0  0  0  0            999 V2000
   17.9905    5.7162    0.0000 O   0  0
   17.3444    6.0891    0.0000 C   0  0
   16.6984    5.7162    0.0000 C   0  0  2  0  0  0
   16.0525    6.0891    0.0000 C   0  0
   15.4064    5.7162    0.0000 O   0  0
   14.7605    6.0891    0.0000 C   0  0
   14.1145    5.7162    0.0000 C   0  0
   16.3255    5.0701    0.0000 O   0  0
   15.6796    4.6972    0.0000 C   0  0
   15.0335    5.0701    0.0000 C   0  0
   13.4632    6.0891    0.0000 C   0  0
   12.8123    5.7162    0.0000 C   0  0
   12.1611    6.0891    0.0000 C   0  0
   11.5102    5.7162    0.0000 C   0  0
   10.8592    6.0891    0.0000 C   0  0
   10.2081    5.7162    0.0000 C   0  0
    9.5572    6.0891    0.0000 C   0  0
    8.9060    5.7162    0.0000 C   0  0
    8.2551    6.0891    0.0000 C   0  0
    7.6041    5.7162    0.0000 C   0  0
    6.9530    6.0891    0.0000 C   0  0
    6.3021    5.7162    0.0000 C   0  0
    5.6510    6.0891    0.0000 C   0  0
    5.0000    5.7162    0.0000 C   0  0
   14.3828    4.6972    0.0000 C   0  0
   13.7318    5.0701    0.0000 C   0  0
   13.0808    4.6972    0.0000 C   0  0
   12.4298    5.0701    0.0000 C   0  0
   11.7787    4.6972    0.0000 C   0  0
   11.1277    5.0701    0.0000 C   0  0
   10.4767    4.6972    0.0000 C   0  0
    9.8256    5.0701    0.0000 C   0  0
    9.1747    4.6972    0.0000 C   0  0
    8.5236    5.0701    0.0000 C   0  0
    7.8726    4.6972    0.0000 C   0  0
    7.2216    5.0701    0.0000 C   0  0
    6.5705    4.6972    0.0000 C   0  0
    5.9196    5.0701    0.0000 C   0  0
    5.6510    6.6745    0.0000 C   0  0
    8.2551    6.7243    0.0000 C   0  0
   10.8592    6.7494    0.0000 C   0  0
   13.4632    6.7729    0.0000 C   0  0
   14.3828    4.0753    0.0000 C   0  0
   11.7787    3.9774    0.0000 C   0  0
    9.1747    4.0004    0.0000 C   0  0
    6.5705    4.0264    0.0000 C   0  0
   20.9093    7.7597    0.0000 C   0  0  2  0  0  0
   20.3051    6.7132    0.0000 C   0  0  2  0  0  0
   19.1358    7.0194    0.0000 O   0  0
   17.9738    6.6871    0.0000 C   0  0  1  0  0  0
   18.5781    7.7338    0.0000 C   0  0
   19.7473    7.4277    0.0000 C   0  0
   21.5239    7.5951    0.0000 O   0  0
   17.8933    7.5505    0.0000 O   0  0
   20.2752    7.9555    0.0000 O   0  0
   21.9312    6.4608    0.0000 O   0  0
   21.0298    6.9075    0.0000 C   0  0
   20.8357   10.1379    0.0000 C   0  0  2  0  0  0
   20.2315    9.0915    0.0000 C   0  0  2  0  0  0
   19.0622    9.3977    0.0000 O   0  0
   17.9003    9.0654    0.0000 C   0  0  1  0  0  0
   18.5046   10.1121    0.0000 C   0  0
   19.6738    9.8060    0.0000 C   0  0
   21.4505    9.9734    0.0000 O   0  0
   20.2016   10.3337    0.0000 O   0  0
   20.9562    9.2857    0.0000 C   0  0
   21.5093    8.9663    0.0000 O   0  0
   18.5046   10.8187    0.0000 O   0  0
   17.8562   11.1930    0.0000 S   0  0
   18.2306   11.8413    0.0000 O   0  0
   17.2079   11.5673    0.0000 O   0  0
   17.4819   10.5447    0.0000 O   0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  3  8  1  1
  9  8  1  0
 10  9  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 23 39  1  0
 19 40  1  0
 15 41  1  0
 11 42  1  0
 25 43  1  0
 29 44  1  0
 33 45  1  0
 37 46  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 47 53  1  0
 47 48  1  1
 50 49  1  1
 48 49  1  1
 51 54  1  0
 52 55  1  0
 48 57  1  0
 57 56  1  0
 50  1  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 58 64  1  0
 58 59  1  1
 61 60  1  1
 59 60  1  1
 63 65  1  0
 59 66  1  0
 66 67  1  0
 61 54  1  0
 62 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  2  0
 69 72  1  0
M  STY  1   1 SUP
M  SAL   1  5  68  69  70  71  72
M  SBL   1  1  69
M  SMT   1 OSO3H
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05030003

> <Synonyms>
LMGL05030003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05030003

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@H]2O[C@H](CO)[C@@H](O)C(O)C2OS(=O)(=O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
25309

> <Molecular_Formula>
C55H108O16S

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1056.735811

$$$$

  SciTegic01210910592D

 83 85  0  0  0  0            999 V2000
   17.0614    6.4809    0.0000 O   0  0
   16.4616    6.8272    0.0000 C   0  0
   15.8618    6.4809    0.0000 C   0  0  2  0  0  0
   15.2620    6.8272    0.0000 C   0  0
   14.6622    6.4809    0.0000 O   0  0
   14.0624    6.8272    0.0000 C   0  0
   13.4626    6.4809    0.0000 C   0  0
   15.5155    5.8811    0.0000 O   0  0
   14.9157    5.5348    0.0000 C   0  0
   14.3159    5.8811    0.0000 C   0  0
   12.8579    6.8272    0.0000 C   0  0
   12.2536    6.4809    0.0000 C   0  0
   11.6490    6.8272    0.0000 C   0  0
   11.0446    6.4809    0.0000 C   0  0
   10.4400    6.8272    0.0000 C   0  0
    9.8356    6.4809    0.0000 C   0  0
    9.2313    6.8272    0.0000 C   0  0
    8.6267    6.4809    0.0000 C   0  0
    8.0223    6.8272    0.0000 C   0  0
    7.4178    6.4809    0.0000 C   0  0
    6.8133    6.8272    0.0000 C   0  0
    6.2090    6.4809    0.0000 C   0  0
    5.6044    6.8272    0.0000 C   0  0
    5.0000    6.4809    0.0000 C   0  0
   13.7118    5.5348    0.0000 C   0  0
   13.1073    5.8811    0.0000 C   0  0
   12.5029    5.5348    0.0000 C   0  0
   11.8983    5.8811    0.0000 C   0  0
   11.2939    5.5348    0.0000 C   0  0
   10.6895    5.8811    0.0000 C   0  0
   10.0850    5.5348    0.0000 C   0  0
    9.4805    5.8811    0.0000 C   0  0
    8.8760    5.5348    0.0000 C   0  0
    8.2716    5.8811    0.0000 C   0  0
    7.6672    5.5348    0.0000 C   0  0
    7.0627    5.8811    0.0000 C   0  0
    6.4582    5.5348    0.0000 C   0  0
    5.8538    5.8811    0.0000 C   0  0
    5.6044    7.3707    0.0000 C   0  0
    8.0223    7.4170    0.0000 C   0  0
   10.4400    7.4403    0.0000 C   0  0
   12.8579    7.4622    0.0000 C   0  0
   13.7118    4.9574    0.0000 C   0  0
   11.2939    4.8665    0.0000 C   0  0
    8.8760    4.8879    0.0000 C   0  0
    6.4582    4.9120    0.0000 C   0  0
   19.7715    8.3784    0.0000 C   0  0  2  0  0  0
   19.2105    7.4067    0.0000 C   0  0  2  0  0  0
   18.1248    7.6910    0.0000 O   0  0
   17.0460    7.3824    0.0000 C   0  0  1  0  0  0
   17.6070    8.3543    0.0000 C   0  0
   18.6926    8.0701    0.0000 C   0  0
   20.3422    8.2255    0.0000 O   0  0
   16.9712    8.1841    0.0000 O   0  0
   19.1827    8.5601    0.0000 O   0  0
   20.7203    7.1723    0.0000 O   0  0
   19.8833    7.5870    0.0000 C   0  0
   19.7032   10.5865    0.0000 C   0  0  2  0  0  0
   19.1422    9.6148    0.0000 C   0  0  2  0  0  0
   18.0565    9.8991    0.0000 O   0  0
   16.9777    9.5906    0.0000 C   0  0  1  0  0  0
   17.5387   10.5625    0.0000 C   0  0
   18.6243   10.2783    0.0000 C   0  0
   20.2739   10.4337    0.0000 O   0  0
   19.1144   10.7682    0.0000 O   0  0
   19.8150    9.7952    0.0000 C   0  0
   17.5387   11.2185    0.0000 O   0  0
   20.3285    9.4987    0.0000 O   0  0
   24.0512   10.1995    0.0000 C   0  0  1  0  0  0
   23.4902    9.2278    0.0000 C   0  0  2  0  0  0
   22.4045    9.5122    0.0000 O   0  0
   21.3257    9.2036    0.0000 C   0  0  2  0  0  0
   21.8868   10.1755    0.0000 C   0  0
   22.9724    9.8913    0.0000 C   0  0
   21.2510   10.0053    0.0000 O   0  0
   23.4624   10.3813    0.0000 O   0  0
   25.0000    8.9934    0.0000 O   0  0
   24.1631    9.4081    0.0000 C   0  0
   24.0512   10.9904    0.0000 O   0  0
   22.8236   10.7501    0.0000 S   0  0
   23.1711   11.3520    0.0000 O   0  0
   22.2216   11.0976    0.0000 O   0  0
   22.4760   10.1481    0.0000 O   0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  3  8  1  1
  9  8  1  0
 10  9  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 23 39  1  0
 19 40  1  0
 15 41  1  0
 11 42  1  0
 25 43  1  0
 29 44  1  0
 33 45  1  0
 37 46  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 47 53  1  0
 47 48  1  1
 50 49  1  1
 48 49  1  1
 51 54  1  0
 52 55  1  0
 48 57  1  0
 57 56  1  0
 50  1  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 58 64  1  0
 58 59  1  1
 61 60  1  1
 59 60  1  1
 63 65  1  0
 59 66  1  0
 62 67  1  0
 66 68  1  0
 61 54  1  0
 72 73  1  0
 73 74  1  0
 74 69  1  0
 69 70  1  1
 72 71  1  1
 70 71  1  1
 73 75  1  0
 74 76  1  0
 70 78  1  0
 78 77  1  0
 69 79  1  0
 68 72  1  0
 76 80  1  0
 80 81  2  0
 80 82  2  0
 80 83  1  0
M  STY  1   1 SUP
M  SAL   1  4  80  81  82  83
M  SBL   1  1  82
M  SMT   1 ^SO3H
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGL05030004

> <Synonyms>
LMGL05030004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGL05030004

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C3O)[C@@H](O)C(O)C2O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
25310

> <Molecular_Formula>
C61H118O21S

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1218.788636

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2366    6.9435    0.0000 C   0  0  1  0  0  0
   18.5292    7.3506    0.0000 C   0  0
   17.8217    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1684    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4071    6.9435    0.0000 C   0  0
   19.9441    7.3519    0.0000 C   0  0
   20.6516    6.9435    0.0000 O   0  0
   22.4030    6.9265    0.0000 O   0  0
   23.1105    6.5180    0.0000 C   0  0  1  0  0  0
   23.8180    6.9265    0.0000 C   0  0  2  0  0  0
   24.5255    6.5180    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6050    0.0000 O   0  0
   21.6582    7.9746    0.0000 O   0  0
   18.0867    5.8181    0.0000 C   0  0
   18.0867    5.0000    0.0000 O   0  0
   17.3792    6.2268    0.0000 C   0  0
   24.3833    8.2684    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6665    5.8181    0.0000 C   0  0
   15.9537    6.2268    0.0000 C   0  0
   15.2407    5.8181    0.0000 C   0  0
   14.5277    6.2268    0.0000 C   0  0
   13.8148    5.8181    0.0000 C   0  0
   13.1018    6.2268    0.0000 C   0  0
   12.3889    5.8181    0.0000 C   0  0
   11.6760    5.8181    0.0000 C   0  0
   10.9630    6.2268    0.0000 C   0  0
   10.2500    5.8181    0.0000 C   0  0
    9.5371    6.2268    0.0000 C   0  0
    8.8242    5.8181    0.0000 C   0  0
    8.1112    6.2268    0.0000 C   0  0
    7.3982    5.8181    0.0000 C   0  0
    6.6853    6.2268    0.0000 C   0  0
    5.9723    5.8181    0.0000 C   0  0
   15.6941    7.3519    0.0000 C   0  0
   14.9813    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8425    7.3519    0.0000 C   0  0
   12.1294    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2776    6.9435    0.0000 C   0  0
    8.5646    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4258    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
   23.1105    5.7883    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 12 55  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP00000048

> <Synonyms>
LMGP00000048

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP00000048

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H](C)[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25311

> <Molecular_Formula>
C43H82NO10P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.567636

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.2632    7.0102    0.0000 C   0  0  1  0  0  0
   17.5315    7.4313    0.0000 C   0  0
   16.7997    7.0102    0.0000 O   0  0
   17.8402    6.2785    0.0000 O   0  0
   18.9951    7.4326    0.0000 C   0  0
   19.7268    7.0102    0.0000 O   0  0
   21.5383    6.9927    0.0000 O   0  0
   22.2700    6.5700    0.0000 C   0  0
   23.0017    6.9927    0.0000 C   0  0
   23.7335    6.5700    0.0000 S   0  3
   24.4654    6.9927    0.0000 C   0  0
   23.7335    5.7250    0.0000 C   0  0
   20.7679    7.3062    0.0000 P   0  0
   20.3951    6.6601    0.0000 O   0  5
   20.7679    8.0767    0.0000 O   0  0
   17.0738    5.8460    0.0000 C   0  0
   17.0738    5.0000    0.0000 O   0  0
   16.3422    6.2687    0.0000 C   0  0
   16.0621    7.4313    0.0000 C   0  0
   15.3246    7.0102    0.0000 C   0  0
   14.5871    7.4313    0.0000 C   0  0
   13.8496    7.0102    0.0000 C   0  0
   13.1122    7.4313    0.0000 C   0  0
   12.3747    7.0102    0.0000 C   0  0
   11.6373    7.4313    0.0000 C   0  0
   10.8998    7.0102    0.0000 C   0  0
   10.1623    7.4313    0.0000 C   0  0
    9.4248    7.0102    0.0000 C   0  0
    8.6874    7.4313    0.0000 C   0  0
    7.9499    7.0102    0.0000 C   0  0
    7.2125    7.4313    0.0000 C   0  0
    6.4750    7.0102    0.0000 C   0  0
    5.7375    7.4313    0.0000 C   0  0
    5.0000    7.0102    0.0000 C   0  0
   16.0621    8.1310    0.0000 O   0  0
   15.6714    5.8816    0.0000 C   0  0
   15.0008    6.2687    0.0000 C   0  0
   14.3301    5.8816    0.0000 C   0  0
   13.6594    6.2687    0.0000 C   0  0
   12.9887    5.8816    0.0000 C   0  0
   12.3181    6.2687    0.0000 C   0  0
   11.6473    5.8816    0.0000 C   0  0
   10.9767    6.2687    0.0000 C   0  0
   10.3060    5.8816    0.0000 C   0  0
    9.6353    6.2687    0.0000 C   0  0
    8.9647    5.8816    0.0000 C   0  0
    8.2939    6.2687    0.0000 C   0  0
    7.6233    5.8816    0.0000 C   0  0
    6.9525    6.2687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 13  7  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 18  1  0
 16  4  1  0
 13  6  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 19 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  14  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP00000050

> <Synonyms>
LMGP00000050

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP00000050

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25312

> <Molecular_Formula>
C39H77O8PS

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.507678

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.4350    6.9518    0.0000 C   0  0  1  0  0  0
   15.7245    7.3608    0.0000 C   0  0
   15.0139    6.9518    0.0000 O   0  0
   14.3036    7.3608    0.0000 C   0  0
   14.3036    8.1821    0.0000 O   0  0
   16.0243    6.2414    0.0000 O   0  0
   13.5931    6.9518    0.0000 C   0  0
   17.1456    7.3621    0.0000 C   0  0
   15.2801    5.8214    0.0000 C   0  0
   15.2801    5.0000    0.0000 O   0  0
   14.5696    6.2319    0.0000 C   0  0
   13.8532    5.8212    0.0000 C   0  0
   13.1370    6.2320    0.0000 C   0  0
   12.4208    5.8212    0.0000 C   0  0
   11.7047    6.2320    0.0000 C   0  0
   10.9886    5.8212    0.0000 C   0  0
   10.2724    6.2320    0.0000 C   0  0
    9.5564    5.8212    0.0000 C   0  0
    8.8402    6.2320    0.0000 C   0  0
    8.1242    5.8212    0.0000 C   0  0
    7.4080    6.2320    0.0000 C   0  0
    6.6918    5.8212    0.0000 C   0  0
    5.9757    6.2320    0.0000 C   0  0
   12.8774    7.3619    0.0000 C   0  0
   12.1611    6.9521    0.0000 C   0  0
   11.4450    7.3619    0.0000 C   0  0
   10.7290    6.9521    0.0000 C   0  0
   10.0129    7.3619    0.0000 C   0  0
    9.2969    6.9521    0.0000 C   0  0
    8.5807    7.3619    0.0000 C   0  0
    7.8646    6.9521    0.0000 C   0  0
    7.1484    7.3619    0.0000 C   0  0
    6.4322    6.9521    0.0000 C   0  0
    5.7161    7.3619    0.0000 C   0  0
    5.0000    6.9521    0.0000 C   0  0
   17.8562    6.9518    0.0000 O   0  0
   19.6161    6.9348    0.0000 O   0  0
   20.3269    6.5242    0.0000 C   0  0
   21.0379    6.9348    0.0000 C   0  0
   21.7487    6.5242    0.0000 S   0  3
   22.4597    6.9348    0.0000 C   0  0
   21.7487    5.7034    0.0000 C   0  0
   18.8676    7.2394    0.0000 P   0  0
   18.5055    6.6117    0.0000 O   0  5
   18.8676    7.9881    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
 36  8  1  0
  9 10  2  0
  9 11  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  0
 43 37  1  0
 43 44  1  0
 43 45  2  0
 43 36  1  0
M  CHG  2  40   1  44  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP00000051

> <Synonyms>
LMGP00000051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP00000051

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25313

> <Molecular_Formula>
C35H69O8PS

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.445078

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.8915    6.9518    0.0000 C   0  0  1  0  0  0
   16.1810    7.3608    0.0000 C   0  0
   15.4705    6.9518    0.0000 O   0  0
   14.7601    7.3608    0.0000 C   0  0
   14.7601    8.1820    0.0000 O   0  0
   16.4809    6.2414    0.0000 O   0  0
   14.0496    6.9518    0.0000 C   0  0
   17.6022    7.3621    0.0000 C   0  0
   15.7366    5.8214    0.0000 C   0  0
   15.7366    5.0000    0.0000 O   0  0
   15.0261    6.2319    0.0000 C   0  0
   14.3097    5.8212    0.0000 C   0  0
   13.5936    6.2320    0.0000 C   0  0
   12.8774    5.8212    0.0000 C   0  0
   12.1613    6.2320    0.0000 C   0  0
   11.4452    5.8212    0.0000 C   0  0
   10.7291    6.2320    0.0000 C   0  0
   10.0130    5.8212    0.0000 C   0  0
    9.2967    6.2320    0.0000 C   0  0
    8.5807    5.8212    0.0000 C   0  0
    7.8646    6.2320    0.0000 C   0  0
    7.1485    5.8212    0.0000 C   0  0
   13.3340    7.3619    0.0000 C   0  0
   12.6177    6.9521    0.0000 C   0  0
   11.9017    7.3619    0.0000 C   0  0
   11.1856    6.9521    0.0000 C   0  0
   10.4695    7.3619    0.0000 C   0  0
    9.7534    6.9521    0.0000 C   0  0
    9.0372    7.3619    0.0000 C   0  0
    8.3212    6.9521    0.0000 C   0  0
    7.6050    7.3619    0.0000 C   0  0
    6.8888    6.9521    0.0000 C   0  0
    6.1727    7.3619    0.0000 C   0  0
    5.4566    6.9521    0.0000 C   0  0
    6.4323    6.2320    0.0000 C   0  0
    5.7161    5.8222    0.0000 C   0  0
    5.0000    6.2320    0.0000 C   0  0
   18.3127    6.9518    0.0000 O   0  0
   20.0727    6.9348    0.0000 O   0  0
   20.7835    6.5242    0.0000 C   0  0
   21.4944    6.9348    0.0000 C   0  0
   22.2052    6.5242    0.0000 S   0  3
   22.9162    6.9348    0.0000 C   0  0
   22.2052    5.7034    0.0000 C   0  0
   19.3241    7.2394    0.0000 P   0  0
   18.9620    6.6117    0.0000 O   0  5
   19.3241    7.9880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
 38  8  1  0
  9 10  2  0
  9 11  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 35  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 42 44  1  0
 45 39  1  0
 45 46  1  0
 45 47  2  0
 45 38  1  0
M  CHG  2  42   1  46  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP00000052

> <Synonyms>
LMGP00000052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP00000052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[S+](C)C

> <MMDid>
25314

> <Molecular_Formula>
C37H73O8PS

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.476378

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.5755    6.7574    0.0000 C   0  0  1  0  0  0
   18.9358    7.1256    0.0000 C   0  0
   18.2961    6.7574    0.0000 O   0  0
   17.6564    7.1256    0.0000 C   0  0
   17.6564    7.8650    0.0000 O   0  0
   19.2057    6.1177    0.0000 O   0  0
   17.0167    6.7574    0.0000 C   0  0
   20.2153    7.1268    0.0000 C   0  0
   18.5357    5.7396    0.0000 C   0  0
   18.5357    5.0000    0.0000 O   0  0
   17.8959    6.1092    0.0000 C   0  0
   17.2509    5.7394    0.0000 C   0  0
   16.6061    6.1093    0.0000 C   0  0
   15.9613    5.7394    0.0000 C   0  0
   15.3165    6.1093    0.0000 C   0  0
   14.6717    5.7394    0.0000 C   0  0
   14.0269    6.1093    0.0000 C   0  0
   13.3822    5.7394    0.0000 C   0  0
   12.7373    6.1093    0.0000 C   0  0
   12.0926    5.7394    0.0000 C   0  0
   11.4479    6.1093    0.0000 C   0  0
   10.8030    5.7394    0.0000 C   0  0
   16.3724    7.1266    0.0000 C   0  0
   15.7274    6.7577    0.0000 C   0  0
   15.0827    7.1266    0.0000 C   0  0
   14.4380    6.7577    0.0000 C   0  0
   13.7932    7.1266    0.0000 C   0  0
   13.1485    6.7577    0.0000 C   0  0
   12.5037    7.1266    0.0000 C   0  0
   11.8589    6.7577    0.0000 C   0  0
   11.2141    7.1266    0.0000 C   0  0
   10.5693    6.7577    0.0000 C   0  0
    9.9245    7.1266    0.0000 C   0  0
    9.2797    6.7577    0.0000 C   0  0
    8.6349    7.1266    0.0000 C   0  0
    7.9902    6.7577    0.0000 C   0  0
    7.3453    7.1266    0.0000 C   0  0
    6.7006    6.7577    0.0000 C   0  0
    6.0557    7.1266    0.0000 C   0  0
    5.4109    6.7577    0.0000 C   0  0
   10.1582    6.1093    0.0000 C   0  0
    9.5135    5.7394    0.0000 C   0  0
    8.8687    6.1093    0.0000 C   0  0
    8.2239    5.7394    0.0000 C   0  0
    7.5791    6.1093    0.0000 C   0  0
    6.9344    5.7394    0.0000 C   0  0
    6.2896    6.1093    0.0000 C   0  0
    5.6449    5.7394    0.0000 C   0  0
    5.0000    6.1093    0.0000 C   0  0
   20.8551    6.7574    0.0000 O   0  0
   22.4397    6.7421    0.0000 O   0  0
   23.0797    6.3724    0.0000 C   0  0
   23.7198    6.7421    0.0000 C   0  0
   24.3598    6.3724    0.0000 S   0  3
   25.0000    6.7421    0.0000 C   0  0
   24.3598    5.6333    0.0000 C   0  0
   21.7658    7.0163    0.0000 P   0  0
   21.4398    6.4512    0.0000 O   0  5
   21.7658    7.6904    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
 50  8  1  0
  9 10  2  0
  9 11  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 41  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 54 56  1  0
 57 51  1  0
 57 58  1  0
 57 59  2  0
 57 50  1  0
M  CHG  2  54   1  58  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP00000053

> <Synonyms>
LMGP00000053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP00000053

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[S+](C)C

> <MMDid>
25315

> <Molecular_Formula>
C49H97O8PS

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.664178

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.8037    6.6834    0.0000 C   0  0  1  0  0  0
   19.1910    7.0362    0.0000 C   0  0
   18.5781    6.6834    0.0000 O   0  0
   17.9654    7.0362    0.0000 C   0  0
   17.9654    7.7445    0.0000 O   0  0
   19.4496    6.0707    0.0000 O   0  0
   17.3527    6.6834    0.0000 C   0  0
   20.4167    7.0373    0.0000 C   0  0
   18.8076    5.7085    0.0000 C   0  0
   18.8076    5.0000    0.0000 O   0  0
   18.1949    6.0625    0.0000 C   0  0
   17.5769    5.7083    0.0000 C   0  0
   16.9593    6.0626    0.0000 C   0  0
   16.3416    5.7083    0.0000 C   0  0
   15.7239    6.0626    0.0000 C   0  0
   15.1063    5.7083    0.0000 C   0  0
   14.4886    6.0626    0.0000 C   0  0
   13.8710    5.7083    0.0000 C   0  0
   13.2533    6.0626    0.0000 C   0  0
   12.6357    5.7083    0.0000 C   0  0
   12.0181    6.0626    0.0000 C   0  0
   11.4004    5.7083    0.0000 C   0  0
   16.7354    7.0372    0.0000 C   0  0
   16.1176    6.6837    0.0000 C   0  0
   15.5000    7.0372    0.0000 C   0  0
   14.8824    6.6837    0.0000 C   0  0
   14.2648    7.0372    0.0000 C   0  0
   13.6472    6.6837    0.0000 C   0  0
   13.0294    7.0372    0.0000 C   0  0
   12.4119    6.6837    0.0000 C   0  0
   11.7941    7.0372    0.0000 C   0  0
   11.1765    6.6837    0.0000 C   0  0
   10.5588    7.0372    0.0000 C   0  0
   10.7827    6.0626    0.0000 C   0  0
   10.1651    5.7083    0.0000 C   0  0
    9.5475    6.0626    0.0000 C   0  0
    8.9298    5.7083    0.0000 C   0  0
    8.3121    6.0626    0.0000 C   0  0
    7.6945    5.7083    0.0000 C   0  0
    7.0768    6.0626    0.0000 C   0  0
    6.4592    5.7083    0.0000 C   0  0
    5.8415    6.0626    0.0000 C   0  0
    9.9411    6.6837    0.0000 C   0  0
    9.3236    7.0372    0.0000 C   0  0
    8.7059    6.6837    0.0000 C   0  0
    8.0883    7.0372    0.0000 C   0  0
    7.4707    6.6837    0.0000 C   0  0
    6.8529    7.0372    0.0000 C   0  0
    6.2353    6.6837    0.0000 C   0  0
    5.6176    7.0372    0.0000 C   0  0
    5.0000    6.6837    0.0000 C   0  0
   21.0295    6.6834    0.0000 O   0  0
   22.5475    6.6688    0.0000 O   0  0
   23.1605    6.3146    0.0000 C   0  0
   23.7737    6.6688    0.0000 C   0  0
   24.3868    6.3146    0.0000 S   0  3
   25.0000    6.6688    0.0000 C   0  0
   24.3868    5.6067    0.0000 C   0  0
   21.9020    6.9315    0.0000 P   0  0
   21.5896    6.3901    0.0000 O   0  5
   21.9020    7.5772    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
 52  8  1  0
  9 10  2  0
  9 11  1  0
  9  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 34  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 43  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 56 58  1  0
 59 53  1  0
 59 60  1  0
 59 61  2  0
 59 52  1  0
M  CHG  2  56   1  60  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP00000054

> <Synonyms>
LMGP00000054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP00000054

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25316

> <Molecular_Formula>
C51H101O8PS

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
904.695478

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   15.0053    6.9524    0.0000 C   0  0  1  0  0  0
   14.2947    7.3615    0.0000 C   0  0
   13.5839    6.9524    0.0000 O   0  0
   12.8733    7.3615    0.0000 C   0  0
   12.8733    8.1830    0.0000 O   0  0
   14.5945    6.2418    0.0000 O   0  0
   12.1627    6.9524    0.0000 C   0  0
   15.7161    7.3628    0.0000 C   0  0
   16.4269    6.9524    0.0000 O   0  0
   18.1864    6.9353    0.0000 O   0  0
   18.8972    6.5249    0.0000 C   0  0
   19.6080    6.9353    0.0000 C   0  0
   20.3188    6.5249    0.0000 N   0  3
   21.0296    6.9353    0.0000 C   0  0
   20.3188    5.7042    0.0000 C   0  0
   21.0296    6.1145    0.0000 C   0  0
   17.4381    7.2399    0.0000 P   0  0
   17.0761    6.6124    0.0000 O   0  5
   17.4381    7.9883    0.0000 O   0  0
   13.8501    5.8218    0.0000 C   0  0
   13.8501    5.0000    0.0000 O   0  0
   13.1394    6.2323    0.0000 C   0  0
   12.4228    5.8218    0.0000 C   0  0
   11.7065    6.2322    0.0000 C   0  0
   10.9902    5.8218    0.0000 C   0  0
   10.2739    6.2322    0.0000 C   0  0
    9.5575    5.8218    0.0000 C   0  0
    8.8412    6.2322    0.0000 C   0  0
    8.1249    5.8218    0.0000 C   0  0
    7.4086    6.2322    0.0000 C   0  0
    6.6923    5.8218    0.0000 C   0  0
    5.9760    6.2322    0.0000 C   0  0
    5.2597    5.8218    0.0000 C   0  0
   11.4468    7.3628    0.0000 C   0  0
   10.7305    6.9524    0.0000 C   0  0
   10.0142    7.3628    0.0000 C   0  0
    9.2978    6.9524    0.0000 C   0  0
    8.5815    7.3628    0.0000 C   0  0
    7.8652    6.9524    0.0000 C   0  0
    7.1489    7.3628    0.0000 C   0  0
    6.4326    6.9524    0.0000 C   0  0
    5.7163    7.3628    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010001

> <Synonyms>
LMGP01010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010001

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25317

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.8696    6.9523    0.0000 C   0  0  1  0  0  0
   17.1591    7.3613    0.0000 C   0  0
   16.4483    6.9523    0.0000 O   0  0
   15.7378    7.3613    0.0000 C   0  0
   15.7378    8.1828    0.0000 O   0  0
   17.4588    6.2417    0.0000 O   0  0
   15.0272    6.9523    0.0000 C   0  0
   18.5804    7.3626    0.0000 C   0  0
   19.2911    6.9523    0.0000 O   0  0
   21.0506    6.9352    0.0000 O   0  0
   21.7612    6.5249    0.0000 C   0  0
   22.4720    6.9352    0.0000 C   0  0
   23.1827    6.5249    0.0000 N   0  3
   23.8935    6.9352    0.0000 C   0  0
   23.1827    5.7042    0.0000 C   0  0
   23.8935    6.1145    0.0000 C   0  0
   20.3023    7.2398    0.0000 P   0  0
   19.9403    6.6123    0.0000 O   0  5
   20.3023    7.9881    0.0000 O   0  0
   16.7144    5.8218    0.0000 C   0  0
   16.7144    5.0000    0.0000 O   0  0
   16.0039    6.2323    0.0000 C   0  0
   15.2872    5.8218    0.0000 C   0  0
   14.5710    6.2322    0.0000 C   0  0
   13.8547    5.8218    0.0000 C   0  0
   13.1385    6.2322    0.0000 C   0  0
   12.4223    5.8218    0.0000 C   0  0
   11.7060    6.2322    0.0000 C   0  0
   10.9898    5.8218    0.0000 C   0  0
   10.2735    6.2322    0.0000 C   0  0
    9.5572    5.8218    0.0000 C   0  0
    8.8409    6.2322    0.0000 C   0  0
    8.1247    5.8218    0.0000 C   0  0
    7.4085    6.2322    0.0000 C   0  0
   14.3114    7.3626    0.0000 C   0  0
   13.5951    6.9523    0.0000 C   0  0
   12.8788    7.3626    0.0000 C   0  0
   12.1626    6.9523    0.0000 C   0  0
   11.4463    7.3626    0.0000 C   0  0
   10.7301    6.9523    0.0000 C   0  0
   10.0138    7.3626    0.0000 C   0  0
    9.2975    6.9523    0.0000 C   0  0
    8.5813    7.3626    0.0000 C   0  0
    7.8650    6.9523    0.0000 C   0  0
    7.1488    7.3626    0.0000 C   0  0
    6.4325    6.9523    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9523    0.0000 C   0  0
    6.5830    6.2322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 34 49  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010002

> <Synonyms>
LMGP01010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC=C

> <MMDid>
25318

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7908    0.0000 C   0  0
   16.0286    6.1858    0.0000 C   0  0
   15.3393    5.7908    0.0000 C   0  0
   14.6500    5.7908    0.0000 C   0  0
   13.9607    6.1858    0.0000 C   0  0
   13.2714    5.7908    0.0000 C   0  0
   12.5821    5.7908    0.0000 C   0  0
   11.8929    6.1858    0.0000 C   0  0
   11.2036    5.7908    0.0000 C   0  0
   10.5143    5.7908    0.0000 C   0  0
    9.8250    6.1858    0.0000 C   0  0
    9.1357    5.7908    0.0000 C   0  0
    8.4464    5.7908    0.0000 C   0  0
    7.7571    6.1858    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1858    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
   15.7787    7.2737    0.0000 C   0  0
   15.0894    6.8788    0.0000 C   0  0
   14.4001    7.2737    0.0000 C   0  0
   13.7108    6.8788    0.0000 C   0  0
   13.0216    7.2737    0.0000 C   0  0
   12.3323    6.8788    0.0000 C   0  0
   11.6430    7.2737    0.0000 C   0  0
   10.9537    6.8788    0.0000 C   0  0
   10.2644    7.2737    0.0000 C   0  0
    9.5751    6.8788    0.0000 C   0  0
    8.8858    7.2737    0.0000 C   0  0
    8.1966    6.8788    0.0000 C   0  0
    7.5073    7.2737    0.0000 C   0  0
    6.8180    6.8788    0.0000 C   0  0
    6.1287    7.2737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010003

> <Synonyms>
LMGP01010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25319

> <Molecular_Formula>
C45H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.577806

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7312    0.0000 C   0  0
   16.7040    6.0965    0.0000 C   0  0
   16.0667    6.0965    0.0000 C   0  0
   15.4293    5.7312    0.0000 C   0  0
   14.7919    6.0965    0.0000 C   0  0
   14.1545    6.0965    0.0000 C   0  0
   13.5171    5.7312    0.0000 C   0  0
   12.8797    6.0965    0.0000 C   0  0
   12.2423    6.0965    0.0000 C   0  0
   11.6049    5.7312    0.0000 C   0  0
   10.9675    6.0965    0.0000 C   0  0
   10.3302    6.0965    0.0000 C   0  0
    9.6928    5.7312    0.0000 C   0  0
    9.0554    6.0965    0.0000 C   0  0
    8.4180    6.0965    0.0000 C   0  0
    7.7806    5.7312    0.0000 C   0  0
    7.1432    6.0965    0.0000 C   0  0
    6.5058    6.0965    0.0000 C   0  0
    5.8684    5.7312    0.0000 C   0  0
    5.2311    6.0965    0.0000 C   0  0
   16.4730    7.1025    0.0000 C   0  0
   15.8356    6.7373    0.0000 C   0  0
   15.1982    7.1025    0.0000 C   0  0
   14.5608    6.7373    0.0000 C   0  0
   13.9234    7.1025    0.0000 C   0  0
   13.2860    6.7373    0.0000 C   0  0
   12.6487    7.1025    0.0000 C   0  0
   12.0113    6.7373    0.0000 C   0  0
   11.3739    7.1025    0.0000 C   0  0
   10.7365    6.7373    0.0000 C   0  0
   10.0991    7.1025    0.0000 C   0  0
    9.4617    6.7373    0.0000 C   0  0
    8.8243    7.1025    0.0000 C   0  0
    8.1869    6.7373    0.0000 C   0  0
    7.5496    7.1025    0.0000 C   0  0
    6.9122    6.7373    0.0000 C   0  0
    6.2748    7.1025    0.0000 C   0  0
    5.6374    6.7373    0.0000 C   0  0
    5.0000    7.1025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010004

> <Synonyms>
LMGP01010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25320

> <Molecular_Formula>
C51H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.640406

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0173    6.9302    0.0000 C   0  0  1  0  0  0
   18.3148    7.3345    0.0000 C   0  0
   17.6120    6.9302    0.0000 O   0  0
   16.9095    7.3345    0.0000 C   0  0
   16.9095    8.1467    0.0000 O   0  0
   18.6111    6.2276    0.0000 O   0  0
   16.2071    6.9302    0.0000 C   0  0
   15.5044    7.3345    0.0000 C   0  0
   14.8019    6.9302    0.0000 C   0  0
   14.0993    7.3345    0.0000 C   0  0
   13.3967    6.9302    0.0000 C   0  0
   12.6942    7.3345    0.0000 C   0  0
   11.9916    6.9302    0.0000 C   0  0
   11.2890    7.3345    0.0000 C   0  0
   10.5864    6.9302    0.0000 C   0  0
    9.8839    7.3345    0.0000 C   0  0
    9.1814    6.9302    0.0000 C   0  0
    8.4788    7.3358    0.0000 C   0  0
    7.7760    6.9302    0.0000 C   0  0
    7.0734    7.3358    0.0000 C   0  0
    6.3708    6.9302    0.0000 C   0  0
   19.7200    7.3358    0.0000 C   0  0
   20.4226    6.9302    0.0000 O   0  0
   22.1894    6.9466    0.0000 O   0  0
   22.8920    6.5408    0.0000 C   0  0
   23.5948    6.9466    0.0000 C   0  0
   24.2974    6.5408    0.0000 N   0  3
   25.0000    6.9466    0.0000 C   0  0
   24.2974    5.7295    0.0000 C   0  0
   25.0000    6.1352    0.0000 C   0  0
   21.4497    7.2479    0.0000 P   0  0
   21.0917    6.6273    0.0000 O   0  0
   21.4497    7.9875    0.0000 O   0  0
   17.8752    5.8124    0.0000 C   0  0
   17.8752    5.0000    0.0000 O   0  0
   17.1728    6.2182    0.0000 C   0  0
   16.4702    5.8124    0.0000 C   0  0
   15.7676    6.2182    0.0000 C   0  0
   15.0650    5.8124    0.0000 C   0  0
   14.3623    6.2182    0.0000 C   0  0
   13.6597    5.8124    0.0000 C   0  0
   12.9573    6.2182    0.0000 C   0  0
   12.2546    5.8124    0.0000 C   0  0
    5.6854    7.3259    0.0000 C   0  0
    5.0000    6.9302    0.0000 C   0  0
   11.5538    6.2170    0.0000 C   0  0
   10.8528    5.8124    0.0000 C   0  0
   10.1520    6.2170    0.0000 C   0  0
    9.4510    5.8124    0.0000 C   0  0
    8.7501    6.2170    0.0000 C   0  0
    8.0492    5.8124    0.0000 C   0  0
    7.3483    6.2170    0.0000 C   0  0
    6.6475    5.8124    0.0000 C   0  0
    5.9465    6.2170    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1  6  1  6
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 27 29  1  0
 27 30  1  0
 31 24  1  0
 31 32  1  0
 31 33  2  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 34  6  1  0
 23 31  1  0
 44 21  1  0
 45 44  1  0
 46 43  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
M  CHG  1  27   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010006

> <Synonyms>
LMGP01010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25321

> <Molecular_Formula>
C44H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
790.63313

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.6228    6.9576    0.0000 C   0  0  1  0  0  0
   17.9104    7.3677    0.0000 C   0  0
   17.1975    6.9576    0.0000 O   0  0
   16.4851    7.3677    0.0000 C   0  0
   16.4851    8.1915    0.0000 O   0  0
   18.2109    6.2451    0.0000 O   0  0
   15.7726    6.9576    0.0000 C   0  0
   19.3355    7.3690    0.0000 C   0  0
   20.0481    6.9576    0.0000 O   0  0
   21.8123    6.9404    0.0000 O   0  0
   22.5250    6.5290    0.0000 C   0  0
   23.2377    6.9404    0.0000 C   0  0
   23.9503    6.5290    0.0000 N   0  3
   24.6630    6.9404    0.0000 C   0  0
   23.9503    5.7061    0.0000 C   0  0
   24.6630    6.1175    0.0000 C   0  0
   21.0621    7.2458    0.0000 P   0  0
   20.6991    6.6167    0.0000 O   0  5
   21.0621    7.9963    0.0000 O   0  0
   17.4646    5.8240    0.0000 C   0  0
   17.4646    5.0000    0.0000 O   0  0
   16.7520    6.2356    0.0000 C   0  0
   16.0333    5.8240    0.0000 C   0  0
   15.3152    6.2355    0.0000 C   0  0
   14.5970    5.8240    0.0000 C   0  0
   13.8788    6.2355    0.0000 C   0  0
   13.1607    5.8240    0.0000 C   0  0
   12.4423    6.2355    0.0000 C   0  0
   11.7242    5.8240    0.0000 C   0  0
   11.0060    5.8240    0.0000 C   0  0
   10.2878    6.2355    0.0000 C   0  0
    9.5696    5.8240    0.0000 C   0  0
    8.8514    6.2355    0.0000 C   0  0
    8.1332    5.8240    0.0000 C   0  0
   15.0548    7.3690    0.0000 C   0  0
   14.3367    6.9576    0.0000 C   0  0
   13.6184    7.3690    0.0000 C   0  0
   12.9003    6.9576    0.0000 C   0  0
   12.1820    7.3690    0.0000 C   0  0
   11.4638    6.9576    0.0000 C   0  0
   10.7457    7.3690    0.0000 C   0  0
   10.0274    6.9576    0.0000 C   0  0
    9.3093    7.3690    0.0000 C   0  0
    8.5910    6.9576    0.0000 C   0  0
    7.8729    7.3690    0.0000 C   0  0
    7.1546    6.9576    0.0000 C   0  0
    6.4364    7.3690    0.0000 C   0  0
    5.7182    6.9576    0.0000 C   0  0
    5.0000    7.3690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010008

> <Synonyms>
LMGP01010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
25322

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   13.5735    6.9526    0.0000 C   0  0  1  0  0  0
   12.8628    7.3617    0.0000 C   0  0
   12.1519    6.9526    0.0000 O   0  0
   11.4413    7.3617    0.0000 C   0  0
   11.4413    8.1833    0.0000 O   0  0
   13.1627    6.2419    0.0000 O   0  0
   10.7306    6.9526    0.0000 C   0  0
   14.2844    7.3630    0.0000 C   0  0
   14.9951    6.9526    0.0000 O   0  0
   16.7548    6.9355    0.0000 O   0  0
   17.4656    6.5251    0.0000 C   0  0
   18.1765    6.9355    0.0000 C   0  0
   18.8873    6.5251    0.0000 N   0  3
   19.5981    6.9355    0.0000 C   0  0
   18.8873    5.7042    0.0000 C   0  0
   19.5981    6.1147    0.0000 C   0  0
   16.0064    7.2402    0.0000 P   0  0
   15.6444    6.6125    0.0000 O   0  5
   16.0064    7.9886    0.0000 O   0  0
   12.4181    5.8218    0.0000 C   0  0
   12.4181    5.0000    0.0000 O   0  0
   11.7074    6.2325    0.0000 C   0  0
   10.9907    5.8216    0.0000 C   0  0
   10.2743    6.2326    0.0000 C   0  0
    9.5579    5.8216    0.0000 C   0  0
    8.8415    6.2326    0.0000 C   0  0
    8.1252    5.8216    0.0000 C   0  0
    7.4088    6.2326    0.0000 C   0  0
    6.6924    5.8216    0.0000 C   0  0
    5.9761    6.2326    0.0000 C   0  0
   10.0146    7.3628    0.0000 C   0  0
    9.2982    6.9529    0.0000 C   0  0
    8.5819    7.3628    0.0000 C   0  0
    7.8655    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010380

> <Synonyms>
LMGP01010380

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010380

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25323

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   13.5735    6.9526    0.0000 C   0  0  2  0  0  0
   12.8628    7.3617    0.0000 C   0  0
   12.1519    6.9526    0.0000 O   0  0
   11.4413    7.3617    0.0000 C   0  0
   11.4413    8.1833    0.0000 O   0  0
   13.1627    6.2419    0.0000 O   0  0
   10.7306    6.9526    0.0000 C   0  0
   14.2844    7.3630    0.0000 C   0  0
   14.9951    6.9526    0.0000 O   0  0
   16.7548    6.9355    0.0000 O   0  0
   17.4656    6.5251    0.0000 C   0  0
   18.1765    6.9355    0.0000 C   0  0
   18.8873    6.5251    0.0000 N   0  3
   19.5981    6.9355    0.0000 C   0  0
   18.8873    5.7042    0.0000 C   0  0
   19.5981    6.1147    0.0000 C   0  0
   16.0064    7.2402    0.0000 P   0  0
   15.6444    6.6125    0.0000 O   0  5
   16.0064    7.9886    0.0000 O   0  0
   12.4181    5.8218    0.0000 C   0  0
   12.4181    5.0000    0.0000 O   0  0
   11.7074    6.2325    0.0000 C   0  0
   10.9907    5.8216    0.0000 C   0  0
   10.2743    6.2326    0.0000 C   0  0
    9.5579    5.8216    0.0000 C   0  0
    8.8415    6.2326    0.0000 C   0  0
    8.1252    5.8216    0.0000 C   0  0
    7.4088    6.2326    0.0000 C   0  0
    6.6924    5.8216    0.0000 C   0  0
    5.9761    6.2326    0.0000 C   0  0
   10.0146    7.3628    0.0000 C   0  0
    9.2982    6.9529    0.0000 C   0  0
    8.5819    7.3628    0.0000 C   0  0
    7.8655    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010381

> <Synonyms>
LMGP01010381

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010381

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25324

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   13.5735    6.9526    0.0000 C   0  0
   12.8628    7.3617    0.0000 C   0  0
   12.1519    6.9526    0.0000 O   0  0
   11.4413    7.3617    0.0000 C   0  0
   11.4413    8.1833    0.0000 O   0  0
   13.1627    6.2419    0.0000 O   0  0
   10.7306    6.9526    0.0000 C   0  0
   14.2844    7.3630    0.0000 C   0  0
   14.9951    6.9526    0.0000 O   0  0
   16.7548    6.9355    0.0000 O   0  0
   17.4656    6.5251    0.0000 C   0  0
   18.1765    6.9355    0.0000 C   0  0
   18.8873    6.5251    0.0000 N   0  3
   19.5981    6.9355    0.0000 C   0  0
   18.8873    5.7042    0.0000 C   0  0
   19.5981    6.1147    0.0000 C   0  0
   16.0064    7.2402    0.0000 P   0  0
   15.6444    6.6125    0.0000 O   0  5
   16.0064    7.9886    0.0000 O   0  0
   12.4181    5.8218    0.0000 C   0  0
   12.4181    5.0000    0.0000 O   0  0
   11.7074    6.2325    0.0000 C   0  0
   10.9907    5.8216    0.0000 C   0  0
   10.2743    6.2326    0.0000 C   0  0
    9.5579    5.8216    0.0000 C   0  0
    8.8415    6.2326    0.0000 C   0  0
    8.1252    5.8216    0.0000 C   0  0
    7.4088    6.2326    0.0000 C   0  0
    6.6924    5.8216    0.0000 C   0  0
    5.9761    6.2326    0.0000 C   0  0
   10.0146    7.3628    0.0000 C   0  0
    9.2982    6.9529    0.0000 C   0  0
    8.5819    7.3628    0.0000 C   0  0
    7.8655    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010382

> <Synonyms>
LMGP01010382

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010382

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25325

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   13.5732    6.9526    0.0000 C   0  0
   12.8626    7.3617    0.0000 C   0  0
   12.1517    6.9526    0.0000 O   0  0
   11.4411    7.3617    0.0000 C   0  0
   11.4411    8.1832    0.0000 O   0  0
   13.1624    6.2419    0.0000 O   0  0
   10.7304    6.9526    0.0000 C   0  0
   14.2841    7.3630    0.0000 C   0  0
   14.9949    6.9526    0.0000 O   0  0
   16.7545    6.9354    0.0000 O   0  0
   17.4653    6.5250    0.0000 C   0  0
   18.1762    6.9354    0.0000 C   0  0
   18.8870    6.5250    0.0000 N   0  3
   19.5980    6.9354    0.0000 C   0  0
   18.8870    5.7042    0.0000 C   0  0
   19.5980    6.1146    0.0000 C   0  0
   16.0063    7.2401    0.0000 P   0  0
   15.6442    6.6125    0.0000 O   0  5
   16.0063    7.9885    0.0000 O   0  0
   12.4179    5.8218    0.0000 C   0  0
   12.4179    5.0000    0.0000 O   0  0
   11.7072    6.2324    0.0000 C   0  0
   10.9905    5.8216    0.0000 C   0  0
   10.2741    6.2325    0.0000 C   0  0
    9.5578    5.8216    0.0000 C   0  0
    8.8414    6.2325    0.0000 C   0  0
    8.1251    5.8216    0.0000 C   0  0
    7.4087    6.2325    0.0000 C   0  0
    6.6924    5.8216    0.0000 C   0  0
    5.9760    6.2325    0.0000 C   0  0
    5.2597    5.8216    0.0000 C   0  0
   10.0145    7.3628    0.0000 C   0  0
    9.2981    6.9529    0.0000 C   0  0
    8.5818    7.3628    0.0000 C   0  0
    7.8654    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010383

> <Synonyms>
LMGP01010383

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010383

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25326

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   14.0297    6.9525    0.0000 C   0  0
   13.3190    7.3616    0.0000 C   0  0
   12.6082    6.9525    0.0000 O   0  0
   11.8976    7.3616    0.0000 C   0  0
   11.8976    8.1831    0.0000 O   0  0
   13.6189    6.2418    0.0000 O   0  0
   11.1869    6.9525    0.0000 C   0  0
   14.7405    7.3629    0.0000 C   0  0
   15.4513    6.9525    0.0000 O   0  0
   17.2109    6.9354    0.0000 O   0  0
   17.9217    6.5250    0.0000 C   0  0
   18.6325    6.9354    0.0000 C   0  0
   19.3433    6.5250    0.0000 N   0  3
   20.0542    6.9354    0.0000 C   0  0
   19.3433    5.7042    0.0000 C   0  0
   20.0542    6.1146    0.0000 C   0  0
   16.4626    7.2400    0.0000 P   0  0
   16.1006    6.6124    0.0000 O   0  5
   16.4626    7.9884    0.0000 O   0  0
   12.8744    5.8218    0.0000 C   0  0
   12.8744    5.0000    0.0000 O   0  0
   12.1637    6.2324    0.0000 C   0  0
   11.4470    5.8216    0.0000 C   0  0
   10.7307    6.2325    0.0000 C   0  0
   10.0143    5.8216    0.0000 C   0  0
    9.2980    6.2325    0.0000 C   0  0
    8.5817    5.8216    0.0000 C   0  0
    7.8653    6.2325    0.0000 C   0  0
    7.1490    5.8216    0.0000 C   0  0
    6.4327    6.2325    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2325    0.0000 C   0  0
   10.4710    7.3627    0.0000 C   0  0
    9.7547    6.9528    0.0000 C   0  0
    9.0383    7.3627    0.0000 C   0  0
    8.3220    6.9528    0.0000 C   0  0
    7.6057    7.3627    0.0000 C   0  0
    6.8893    6.9528    0.0000 C   0  0
    6.1730    7.3627    0.0000 C   0  0
    5.4567    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010384

> <Synonyms>
LMGP01010384

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010384

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25327

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   14.7458    6.9525    0.0000 C   0  0
   14.0351    7.3616    0.0000 C   0  0
   13.3243    6.9525    0.0000 O   0  0
   12.6137    7.3616    0.0000 C   0  0
   12.6137    8.1830    0.0000 O   0  0
   14.3350    6.2418    0.0000 O   0  0
   11.9031    6.9525    0.0000 C   0  0
   15.4566    7.3628    0.0000 C   0  0
   16.1674    6.9525    0.0000 O   0  0
   17.9270    6.9353    0.0000 O   0  0
   18.6378    6.5250    0.0000 C   0  0
   19.3486    6.9353    0.0000 C   0  0
   20.0594    6.5250    0.0000 N   0  3
   20.7702    6.9353    0.0000 C   0  0
   20.0594    5.7042    0.0000 C   0  0
   20.7702    6.1146    0.0000 C   0  0
   17.1788    7.2400    0.0000 P   0  0
   16.8167    6.6124    0.0000 O   0  5
   17.1788    7.9883    0.0000 O   0  0
   13.5905    5.8218    0.0000 C   0  0
   13.5905    5.0000    0.0000 O   0  0
   12.8799    6.2324    0.0000 C   0  0
   12.1632    5.8216    0.0000 C   0  0
   11.4468    6.2325    0.0000 C   0  0
   10.7305    5.8216    0.0000 C   0  0
   10.0142    6.2325    0.0000 C   0  0
    9.2979    5.8216    0.0000 C   0  0
    8.5816    6.2325    0.0000 C   0  0
    7.8653    5.8216    0.0000 C   0  0
    7.1489    6.2325    0.0000 C   0  0
    6.4326    5.8216    0.0000 C   0  0
    5.7163    6.2325    0.0000 C   0  0
    5.0000    5.8216    0.0000 C   0  0
   11.1872    7.3627    0.0000 C   0  0
   10.4709    6.9528    0.0000 C   0  0
    9.7546    7.3627    0.0000 C   0  0
    9.0382    6.9528    0.0000 C   0  0
    8.3219    7.3627    0.0000 C   0  0
    7.6056    6.9528    0.0000 C   0  0
    6.8893    7.3627    0.0000 C   0  0
    6.1730    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010385

> <Synonyms>
LMGP01010385

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010385

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25328

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   15.4620    6.9524    0.0000 C   0  0
   14.7513    7.3615    0.0000 C   0  0
   14.0405    6.9524    0.0000 O   0  0
   13.3300    7.3615    0.0000 C   0  0
   13.3300    8.1830    0.0000 O   0  0
   15.0512    6.2418    0.0000 O   0  0
   12.6193    6.9524    0.0000 C   0  0
   16.1728    7.3628    0.0000 C   0  0
   16.8835    6.9524    0.0000 O   0  0
   18.6431    6.9353    0.0000 O   0  0
   19.3539    6.5249    0.0000 C   0  0
   20.0647    6.9353    0.0000 C   0  0
   20.7754    6.5249    0.0000 N   0  3
   21.4862    6.9353    0.0000 C   0  0
   20.7754    5.7042    0.0000 C   0  0
   21.4862    6.1145    0.0000 C   0  0
   17.8949    7.2399    0.0000 P   0  0
   17.5329    6.6124    0.0000 O   0  5
   17.8949    7.9883    0.0000 O   0  0
   14.3067    5.8218    0.0000 C   0  0
   14.3067    5.0000    0.0000 O   0  0
   13.5961    6.2323    0.0000 C   0  0
   12.8794    5.8216    0.0000 C   0  0
   12.1631    6.2324    0.0000 C   0  0
   11.4468    5.8216    0.0000 C   0  0
   10.7305    6.2324    0.0000 C   0  0
   10.0142    5.8216    0.0000 C   0  0
    9.2979    6.2324    0.0000 C   0  0
    8.5815    5.8216    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8216    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   11.9034    7.3626    0.0000 C   0  0
   11.1871    6.9527    0.0000 C   0  0
   10.4708    7.3626    0.0000 C   0  0
    9.7545    6.9527    0.0000 C   0  0
    9.0382    7.3626    0.0000 C   0  0
    8.3218    6.9527    0.0000 C   0  0
    7.6055    7.3626    0.0000 C   0  0
    6.8892    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010386

> <Synonyms>
LMGP01010386

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010386

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25329

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   16.1779    6.9524    0.0000 C   0  0
   15.4673    7.3615    0.0000 C   0  0
   14.7565    6.9524    0.0000 O   0  0
   14.0460    7.3615    0.0000 C   0  0
   14.0460    8.1829    0.0000 O   0  0
   15.7671    6.2418    0.0000 O   0  0
   13.3354    6.9524    0.0000 C   0  0
   16.8887    7.3627    0.0000 C   0  0
   17.5994    6.9524    0.0000 O   0  0
   19.3589    6.9353    0.0000 O   0  0
   20.0696    6.5249    0.0000 C   0  0
   20.7804    6.9353    0.0000 C   0  0
   21.4912    6.5249    0.0000 N   0  3
   22.2020    6.9353    0.0000 C   0  0
   21.4912    5.7041    0.0000 C   0  0
   22.2020    6.1145    0.0000 C   0  0
   18.6107    7.2399    0.0000 P   0  0
   18.2487    6.6123    0.0000 O   0  5
   18.6107    7.9882    0.0000 O   0  0
   15.0227    5.8217    0.0000 C   0  0
   15.0227    5.0000    0.0000 O   0  0
   14.3121    6.2323    0.0000 C   0  0
   13.5954    5.8215    0.0000 C   0  0
   12.8791    6.2324    0.0000 C   0  0
   12.1628    5.8215    0.0000 C   0  0
   11.4466    6.2324    0.0000 C   0  0
   10.7303    5.8215    0.0000 C   0  0
   10.0140    6.2324    0.0000 C   0  0
    9.2977    5.8215    0.0000 C   0  0
    8.5814    6.2324    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1489    6.2324    0.0000 C   0  0
    6.4326    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   12.6195    7.3625    0.0000 C   0  0
   11.9032    6.9527    0.0000 C   0  0
   11.1869    7.3625    0.0000 C   0  0
   10.4706    6.9527    0.0000 C   0  0
    9.7543    7.3625    0.0000 C   0  0
    9.0381    6.9527    0.0000 C   0  0
    8.3218    7.3625    0.0000 C   0  0
    7.6055    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010387

> <Synonyms>
LMGP01010387

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010387

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25330

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.8939    6.9523    0.0000 C   0  0  1  0  0  0
   16.1833    7.3614    0.0000 C   0  0
   15.4725    6.9523    0.0000 O   0  0
   14.7620    7.3614    0.0000 C   0  0
   14.7620    8.1828    0.0000 O   0  0
   16.4831    6.2417    0.0000 O   0  0
   14.0514    6.9523    0.0000 C   0  0
   17.6046    7.3627    0.0000 C   0  0
   18.3152    6.9523    0.0000 O   0  0
   20.0747    6.9352    0.0000 O   0  0
   20.7854    6.5249    0.0000 C   0  0
   21.4962    6.9352    0.0000 C   0  0
   22.2069    6.5249    0.0000 N   0  3
   22.9177    6.9352    0.0000 C   0  0
   22.2069    5.7041    0.0000 C   0  0
   22.9177    6.1145    0.0000 C   0  0
   19.3265    7.2398    0.0000 P   0  0
   18.9645    6.6123    0.0000 O   0  5
   19.3265    7.9881    0.0000 O   0  0
   15.7387    5.8217    0.0000 C   0  0
   15.7387    5.0000    0.0000 O   0  0
   15.0281    6.2323    0.0000 C   0  0
   14.3114    5.8215    0.0000 C   0  0
   13.5951    6.2324    0.0000 C   0  0
   12.8789    5.8215    0.0000 C   0  0
   12.1626    6.2324    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7301    6.2324    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8651    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3355    7.3625    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9029    7.3625    0.0000 C   0  0
   11.1867    6.9526    0.0000 C   0  0
   10.4704    7.3625    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0380    7.3625    0.0000 C   0  0
    8.3217    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010388

> <Synonyms>
LMGP01010388

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010388

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25331

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.6099    6.9523    0.0000 C   0  0
   16.8993    7.3614    0.0000 C   0  0
   16.1885    6.9523    0.0000 O   0  0
   15.4780    7.3614    0.0000 C   0  0
   15.4780    8.1828    0.0000 O   0  0
   17.1991    6.2417    0.0000 O   0  0
   14.7674    6.9523    0.0000 C   0  0
   18.3207    7.3626    0.0000 C   0  0
   19.0313    6.9523    0.0000 O   0  0
   20.7907    6.9352    0.0000 O   0  0
   21.5014    6.5248    0.0000 C   0  0
   22.2122    6.9352    0.0000 C   0  0
   22.9229    6.5248    0.0000 N   0  3
   23.6336    6.9352    0.0000 C   0  0
   22.9229    5.7041    0.0000 C   0  0
   23.6336    6.1145    0.0000 C   0  0
   20.0426    7.2398    0.0000 P   0  0
   19.6805    6.6123    0.0000 O   0  5
   20.0426    7.9881    0.0000 O   0  0
   16.4547    5.8217    0.0000 C   0  0
   16.4547    5.0000    0.0000 O   0  0
   15.7441    6.2323    0.0000 C   0  0
   15.0275    5.8215    0.0000 C   0  0
   14.3112    6.2324    0.0000 C   0  0
   13.5950    5.8215    0.0000 C   0  0
   12.8787    6.2324    0.0000 C   0  0
   12.1625    5.8215    0.0000 C   0  0
   11.4462    6.2324    0.0000 C   0  0
   10.7300    5.8215    0.0000 C   0  0
   10.0138    6.2324    0.0000 C   0  0
    9.2975    5.8215    0.0000 C   0  0
    8.5813    6.2324    0.0000 C   0  0
    7.8650    5.8215    0.0000 C   0  0
    7.1488    6.2324    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0516    7.3624    0.0000 C   0  0
   13.3353    6.9526    0.0000 C   0  0
   12.6191    7.3624    0.0000 C   0  0
   11.9028    6.9526    0.0000 C   0  0
   11.1867    7.3624    0.0000 C   0  0
   10.4704    6.9526    0.0000 C   0  0
    9.7541    7.3624    0.0000 C   0  0
    9.0379    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010389

> <Synonyms>
LMGP01010389

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010389

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25332

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.3263    6.9523    0.0000 C   0  0  1  0  0  0
   17.6157    7.3613    0.0000 C   0  0
   16.9048    6.9523    0.0000 O   0  0
   16.1944    7.3613    0.0000 C   0  0
   16.1944    8.1828    0.0000 O   0  0
   17.9155    6.2417    0.0000 O   0  0
   15.4838    6.9523    0.0000 C   0  0
   19.0370    7.3626    0.0000 C   0  0
   19.7477    6.9523    0.0000 O   0  0
   21.5071    6.9351    0.0000 O   0  0
   22.2178    6.5248    0.0000 C   0  0
   22.9286    6.9351    0.0000 C   0  0
   23.6393    6.5248    0.0000 N   0  3
   24.3501    6.9351    0.0000 C   0  0
   23.6393    5.7041    0.0000 C   0  0
   24.3501    6.1145    0.0000 C   0  0
   20.7589    7.2397    0.0000 P   0  0
   20.3969    6.6122    0.0000 O   0  5
   20.7589    7.9881    0.0000 O   0  0
   17.1710    5.8217    0.0000 C   0  0
   17.1710    5.0000    0.0000 O   0  0
   16.4605    6.2322    0.0000 C   0  0
   15.7438    5.8215    0.0000 C   0  0
   15.0276    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5951    6.2323    0.0000 C   0  0
   12.8789    5.8215    0.0000 C   0  0
   12.1625    6.2323    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7300    6.2323    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2323    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8651    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7679    7.3624    0.0000 C   0  0
   14.0517    6.9526    0.0000 C   0  0
   13.3355    7.3624    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9029    7.3624    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4704    7.3624    0.0000 C   0  0
    9.7542    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010390

> <Synonyms>
LMGP01010390

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010390

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25333

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.3263    6.9523    0.0000 C   0  0
   17.6157    7.3613    0.0000 C   0  0
   16.9048    6.9523    0.0000 O   0  0
   16.1944    7.3613    0.0000 C   0  0
   16.1944    8.1828    0.0000 O   0  0
   17.9155    6.2417    0.0000 O   0  0
   15.4838    6.9523    0.0000 C   0  0
   19.0370    7.3626    0.0000 C   0  0
   19.7477    6.9523    0.0000 O   0  0
   21.5071    6.9351    0.0000 O   0  0
   22.2178    6.5248    0.0000 C   0  0
   22.9286    6.9351    0.0000 C   0  0
   23.6393    6.5248    0.0000 N   0  3
   24.3501    6.9351    0.0000 C   0  0
   23.6393    5.7041    0.0000 C   0  0
   24.3501    6.1145    0.0000 C   0  0
   20.7589    7.2397    0.0000 P   0  0
   20.3969    6.6122    0.0000 O   0  5
   20.7589    7.9881    0.0000 O   0  0
   17.1710    5.8217    0.0000 C   0  0
   17.1710    5.0000    0.0000 O   0  0
   16.4605    6.2322    0.0000 C   0  0
   15.7438    5.8215    0.0000 C   0  0
   15.0276    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5951    6.2323    0.0000 C   0  0
   12.8789    5.8215    0.0000 C   0  0
   12.1625    6.2323    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7300    6.2323    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2323    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8651    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7679    7.3624    0.0000 C   0  0
   14.0517    6.9526    0.0000 C   0  0
   13.3355    7.3624    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9029    7.3624    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4704    7.3624    0.0000 C   0  0
    9.7542    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010391

> <Synonyms>
LMGP01010391

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010391

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25334

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.3647    6.9579    0.0000 C   0  0  1  0  0  0
   17.6521    7.3681    0.0000 C   0  0
   16.9393    6.9579    0.0000 O   0  0
   16.2266    7.3681    0.0000 C   0  0
   16.2266    8.1919    0.0000 O   0  0
   17.9528    6.2453    0.0000 O   0  0
   15.5140    6.9579    0.0000 C   0  0
   19.0775    7.3694    0.0000 C   0  0
   19.7903    6.9579    0.0000 O   0  0
   21.5547    6.9407    0.0000 O   0  0
   22.2675    6.5292    0.0000 C   0  0
   22.9803    6.9407    0.0000 C   0  0
   23.6930    6.5292    0.0000 N   0  3
   24.4059    6.9407    0.0000 C   0  0
   23.6930    5.7061    0.0000 C   0  0
   24.4059    6.1177    0.0000 C   0  0
   20.8044    7.2462    0.0000 P   0  0
   20.4413    6.6169    0.0000 O   0  5
   20.8044    7.9967    0.0000 O   0  0
   17.2062    5.8241    0.0000 C   0  0
   17.2062    5.0000    0.0000 O   0  0
   16.4936    6.2358    0.0000 C   0  0
   15.7748    5.8239    0.0000 C   0  0
   15.0565    6.2359    0.0000 C   0  0
   14.3382    5.8239    0.0000 C   0  0
   13.6199    6.2359    0.0000 C   0  0
   12.9015    5.8239    0.0000 C   0  0
   12.1832    6.2359    0.0000 C   0  0
   11.4649    5.8239    0.0000 C   0  0
   10.7466    5.8239    0.0000 C   0  0
   10.0283    6.2359    0.0000 C   0  0
    9.3100    5.8239    0.0000 C   0  0
    8.5916    6.2359    0.0000 C   0  0
    7.8733    5.8239    0.0000 C   0  0
    7.1549    6.2359    0.0000 C   0  0
    6.4366    5.8239    0.0000 C   0  0
    5.7183    6.2359    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   14.7961    7.3692    0.0000 C   0  0
   14.0778    6.9582    0.0000 C   0  0
   13.3595    7.3692    0.0000 C   0  0
   12.6412    6.9582    0.0000 C   0  0
   11.9228    7.3692    0.0000 C   0  0
   11.2045    6.9582    0.0000 C   0  0
   10.4862    7.3692    0.0000 C   0  0
    9.7679    6.9582    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010392

> <Synonyms>
LMGP01010392

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010392

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25335

> <Molecular_Formula>
C36H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.4034    6.9636    0.0000 C   0  0  1  0  0  0
   17.6887    7.3750    0.0000 C   0  0
   16.9738    6.9636    0.0000 O   0  0
   16.2592    7.3750    0.0000 C   0  0
   16.2592    8.2012    0.0000 O   0  0
   17.9903    6.2489    0.0000 O   0  0
   15.5445    6.9636    0.0000 C   0  0
   19.1183    7.3763    0.0000 C   0  0
   19.8331    6.9636    0.0000 O   0  0
   21.6027    6.9464    0.0000 O   0  0
   22.3175    6.5336    0.0000 C   0  0
   23.0323    6.9464    0.0000 C   0  0
   23.7471    6.5336    0.0000 N   0  3
   24.4620    6.9464    0.0000 C   0  0
   23.7471    5.7082    0.0000 C   0  0
   24.4620    6.1209    0.0000 C   0  0
   20.8501    7.2527    0.0000 P   0  0
   20.4860    6.6216    0.0000 O   0  5
   20.8501    8.0054    0.0000 O   0  0
   17.2416    5.8265    0.0000 C   0  0
   17.2416    5.0000    0.0000 O   0  0
   16.5269    6.2394    0.0000 C   0  0
   15.8061    5.8263    0.0000 C   0  0
   15.0857    6.2395    0.0000 C   0  0
   14.3653    5.8263    0.0000 C   0  0
   13.6449    6.2395    0.0000 C   0  0
   12.9244    5.8263    0.0000 C   0  0
   12.2040    6.2395    0.0000 C   0  0
   11.4836    5.8263    0.0000 C   0  0
   10.7632    5.8263    0.0000 C   0  0
   10.0428    6.2395    0.0000 C   0  0
    9.3224    5.8263    0.0000 C   0  0
    8.6020    5.8263    0.0000 C   0  0
    7.8816    6.2395    0.0000 C   0  0
    7.1612    5.8263    0.0000 C   0  0
    6.4408    6.2395    0.0000 C   0  0
    5.7204    5.8263    0.0000 C   0  0
    5.0000    6.2395    0.0000 C   0  0
   14.8245    7.3761    0.0000 C   0  0
   14.1041    6.9639    0.0000 C   0  0
   13.3837    7.3761    0.0000 C   0  0
   12.6632    6.9639    0.0000 C   0  0
   11.9428    7.3761    0.0000 C   0  0
   11.2224    6.9639    0.0000 C   0  0
   10.5020    7.3761    0.0000 C   0  0
    9.7816    6.9639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010393

> <Synonyms>
LMGP01010393

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010393

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25336

> <Molecular_Formula>
C36H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.468256

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0  1  0  0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010394

> <Synonyms>
LMGP01010394

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010394

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25337

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010395

> <Synonyms>
LMGP01010395

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010395

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25338

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010396

> <Synonyms>
LMGP01010396

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010396

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25339

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010397

> <Synonyms>
LMGP01010397

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010397

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25340

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010398

> <Synonyms>
LMGP01010398

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010398

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25341

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010399

> <Synonyms>
LMGP01010399

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010399

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25342

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0  1  0  0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010400

> <Synonyms>
LMGP01010400

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010400

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25343

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0  1  0  0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010401

> <Synonyms>
LMGP01010401

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010401

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25344

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010402

> <Synonyms>
LMGP01010402

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010402

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25345

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   13.5752    6.9530    0.0000 C   0  0  1  0  0  0
   12.8643    7.3622    0.0000 C   0  0
   12.1533    6.9530    0.0000 O   0  0
   11.4425    7.3622    0.0000 C   0  0
   11.4425    8.1839    0.0000 O   0  0
   13.1642    6.2422    0.0000 O   0  0
   10.7317    6.9530    0.0000 C   0  0
   14.2863    7.3635    0.0000 C   0  0
   14.9972    6.9530    0.0000 O   0  0
   16.7572    6.9359    0.0000 O   0  0
   17.4682    6.5254    0.0000 C   0  0
   18.1792    6.9359    0.0000 C   0  0
   18.8902    6.5254    0.0000 N   0  3
   19.6012    6.9359    0.0000 C   0  0
   18.8902    5.7044    0.0000 C   0  0
   19.6012    6.1149    0.0000 C   0  0
   16.0088    7.2406    0.0000 P   0  0
   15.6467    6.6128    0.0000 O   0  5
   16.0088    7.9891    0.0000 O   0  0
   12.4196    5.8220    0.0000 C   0  0
   12.4196    5.0000    0.0000 O   0  0
   11.7087    6.2327    0.0000 C   0  0
   10.9918    5.8218    0.0000 C   0  0
   10.2753    6.2328    0.0000 C   0  0
   10.0156    7.3633    0.0000 C   0  0
    9.2991    6.9533    0.0000 C   0  0
    8.5826    7.3633    0.0000 C   0  0
    7.8660    6.9533    0.0000 C   0  0
    7.1495    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010403

> <Synonyms>
LMGP01010403

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010403

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25346

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   13.5738    6.9527    0.0000 C   0  0
   12.8631    7.3618    0.0000 C   0  0
   12.1522    6.9527    0.0000 O   0  0
   11.4416    7.3618    0.0000 C   0  0
   11.4416    8.1834    0.0000 O   0  0
   13.1630    6.2419    0.0000 O   0  0
   10.7308    6.9527    0.0000 C   0  0
   14.2847    7.3631    0.0000 C   0  0
   14.9955    6.9527    0.0000 O   0  0
   16.7553    6.9355    0.0000 O   0  0
   17.4661    6.5251    0.0000 C   0  0
   18.1770    6.9355    0.0000 C   0  0
   18.8878    6.5251    0.0000 N   0  3
   19.5988    6.9355    0.0000 C   0  0
   18.8878    5.7043    0.0000 C   0  0
   19.5988    6.1147    0.0000 C   0  0
   16.0070    7.2402    0.0000 P   0  0
   15.6449    6.6126    0.0000 O   0  5
   16.0070    7.9886    0.0000 O   0  0
   12.4184    5.8219    0.0000 C   0  0
   12.4184    5.0000    0.0000 O   0  0
   11.7077    6.2325    0.0000 C   0  0
   10.9909    5.8217    0.0000 C   0  0
   10.2745    6.2326    0.0000 C   0  0
    9.5580    5.8217    0.0000 C   0  0
    8.8416    6.2326    0.0000 C   0  0
    8.1253    5.8217    0.0000 C   0  0
    7.4089    6.2326    0.0000 C   0  0
    6.6925    5.8217    0.0000 C   0  0
   10.0148    7.3629    0.0000 C   0  0
    9.2983    6.9530    0.0000 C   0  0
    8.5820    7.3629    0.0000 C   0  0
    7.8656    6.9530    0.0000 C   0  0
    7.1492    7.3629    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3629    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010404

> <Synonyms>
LMGP01010404

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010404

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25347

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   13.5735    6.9526    0.0000 C   0  0  2  0  0  0
   12.8628    7.3617    0.0000 C   0  0
   12.1519    6.9526    0.0000 O   0  0
   11.4413    7.3617    0.0000 C   0  0
   11.4413    8.1833    0.0000 O   0  0
   13.1627    6.2419    0.0000 O   0  0
   10.7306    6.9526    0.0000 C   0  0
   14.2844    7.3630    0.0000 C   0  0
   14.9951    6.9526    0.0000 O   0  0
   16.7548    6.9355    0.0000 O   0  0
   17.4656    6.5251    0.0000 C   0  0
   18.1765    6.9355    0.0000 C   0  0
   18.8873    6.5251    0.0000 N   0  3
   19.5981    6.9355    0.0000 C   0  0
   18.8873    5.7042    0.0000 C   0  0
   19.5981    6.1147    0.0000 C   0  0
   16.0064    7.2402    0.0000 P   0  0
   15.6444    6.6125    0.0000 O   0  5
   16.0064    7.9886    0.0000 O   0  0
   12.4181    5.8218    0.0000 C   0  0
   12.4181    5.0000    0.0000 O   0  0
   11.7074    6.2325    0.0000 C   0  0
   10.9907    5.8216    0.0000 C   0  0
   10.2743    6.2326    0.0000 C   0  0
    9.5579    5.8216    0.0000 C   0  0
    8.8415    6.2326    0.0000 C   0  0
    8.1252    5.8216    0.0000 C   0  0
    7.4088    6.2326    0.0000 C   0  0
    6.6924    5.8216    0.0000 C   0  0
    5.9761    6.2326    0.0000 C   0  0
   10.0146    7.3628    0.0000 C   0  0
    9.2982    6.9529    0.0000 C   0  0
    8.5819    7.3628    0.0000 C   0  0
    7.8655    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010405

> <Synonyms>
LMGP01010405

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010405

> <Canonical_Smiles>
CCCCC\C=C\C=C\C(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCC

> <MMDid>
25348

> <Molecular_Formula>
C28H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.311756

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   14.2898    6.9526    0.0000 C   0  0
   13.5791    7.3617    0.0000 C   0  0
   12.8683    6.9526    0.0000 O   0  0
   12.1577    7.3617    0.0000 C   0  0
   12.1577    8.1832    0.0000 O   0  0
   13.8790    6.2419    0.0000 O   0  0
   11.4470    6.9526    0.0000 C   0  0
   15.0007    7.3630    0.0000 C   0  0
   15.7115    6.9526    0.0000 O   0  0
   17.4712    6.9355    0.0000 O   0  0
   18.1820    6.5251    0.0000 C   0  0
   18.8929    6.9355    0.0000 C   0  0
   19.6037    6.5251    0.0000 N   0  3
   20.3146    6.9355    0.0000 C   0  0
   19.6037    5.7042    0.0000 C   0  0
   20.3146    6.1146    0.0000 C   0  0
   16.7229    7.2401    0.0000 P   0  0
   16.3608    6.6125    0.0000 O   0  5
   16.7229    7.9885    0.0000 O   0  0
   13.1345    5.8218    0.0000 C   0  0
   13.1345    5.0000    0.0000 O   0  0
   12.4238    6.2324    0.0000 C   0  0
   11.7070    5.8216    0.0000 C   0  0
   10.9907    6.2325    0.0000 C   0  0
   10.2743    5.8216    0.0000 C   0  0
    9.5579    6.2325    0.0000 C   0  0
    8.8415    5.8216    0.0000 C   0  0
    8.1251    6.2325    0.0000 C   0  0
    7.4088    5.8216    0.0000 C   0  0
    6.6924    6.2325    0.0000 C   0  0
   10.7310    7.3628    0.0000 C   0  0
   10.0146    6.9529    0.0000 C   0  0
    9.2982    7.3628    0.0000 C   0  0
    8.5818    6.9529    0.0000 C   0  0
    7.8655    7.3628    0.0000 C   0  0
    7.1491    6.9529    0.0000 C   0  0
    6.4327    7.3628    0.0000 C   0  0
    5.7164    6.9529    0.0000 C   0  0
    5.0000    7.3628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010406

> <Synonyms>
LMGP01010406

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010406

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25349

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   14.2895    6.9525    0.0000 C   0  0  1  0  0  0
   13.5788    7.3616    0.0000 C   0  0
   12.8680    6.9525    0.0000 O   0  0
   12.1574    7.3616    0.0000 C   0  0
   12.1574    8.1832    0.0000 O   0  0
   13.8787    6.2419    0.0000 O   0  0
   11.4467    6.9525    0.0000 C   0  0
   15.0004    7.3629    0.0000 C   0  0
   15.7111    6.9525    0.0000 O   0  0
   17.4708    6.9354    0.0000 O   0  0
   18.1815    6.5250    0.0000 C   0  0
   18.8924    6.9354    0.0000 C   0  0
   19.6032    6.5250    0.0000 N   0  3
   20.3141    6.9354    0.0000 C   0  0
   19.6032    5.7042    0.0000 C   0  0
   20.3141    6.1146    0.0000 C   0  0
   16.7225    7.2401    0.0000 P   0  0
   16.3604    6.6125    0.0000 O   0  5
   16.7225    7.9885    0.0000 O   0  0
   13.1342    5.8218    0.0000 C   0  0
   13.1342    5.0000    0.0000 O   0  0
   12.4235    6.2324    0.0000 C   0  0
   11.7068    5.8216    0.0000 C   0  0
   10.9904    6.2325    0.0000 C   0  0
   10.2741    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
    8.8414    5.8216    0.0000 C   0  0
    8.1251    6.2325    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
    6.6924    6.2325    0.0000 C   0  0
    5.9760    5.8216    0.0000 C   0  0
   10.7308    7.3627    0.0000 C   0  0
   10.0144    6.9528    0.0000 C   0  0
    9.2981    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8654    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010407

> <Synonyms>
LMGP01010407

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010407

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25350

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   14.2895    6.9525    0.0000 C   0  0
   13.5788    7.3616    0.0000 C   0  0
   12.8680    6.9525    0.0000 O   0  0
   12.1574    7.3616    0.0000 C   0  0
   12.1574    8.1832    0.0000 O   0  0
   13.8787    6.2419    0.0000 O   0  0
   11.4467    6.9525    0.0000 C   0  0
   15.0004    7.3629    0.0000 C   0  0
   15.7111    6.9525    0.0000 O   0  0
   17.4708    6.9354    0.0000 O   0  0
   18.1815    6.5250    0.0000 C   0  0
   18.8924    6.9354    0.0000 C   0  0
   19.6032    6.5250    0.0000 N   0  3
   20.3141    6.9354    0.0000 C   0  0
   19.6032    5.7042    0.0000 C   0  0
   20.3141    6.1146    0.0000 C   0  0
   16.7225    7.2401    0.0000 P   0  0
   16.3604    6.6125    0.0000 O   0  5
   16.7225    7.9885    0.0000 O   0  0
   13.1342    5.8218    0.0000 C   0  0
   13.1342    5.0000    0.0000 O   0  0
   12.4235    6.2324    0.0000 C   0  0
   11.7068    5.8216    0.0000 C   0  0
   10.9904    6.2325    0.0000 C   0  0
   10.2741    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
    8.8414    5.8216    0.0000 C   0  0
    8.1251    6.2325    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
    6.6924    6.2325    0.0000 C   0  0
    5.9760    5.8216    0.0000 C   0  0
   10.7308    7.3627    0.0000 C   0  0
   10.0144    6.9528    0.0000 C   0  0
    9.2981    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8654    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010408

> <Synonyms>
LMGP01010408

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010408

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25351

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   14.2892    6.9525    0.0000 C   0  0
   13.5785    7.3616    0.0000 C   0  0
   12.8678    6.9525    0.0000 O   0  0
   12.1572    7.3616    0.0000 C   0  0
   12.1572    8.1831    0.0000 O   0  0
   13.8784    6.2418    0.0000 O   0  0
   11.4465    6.9525    0.0000 C   0  0
   15.0000    7.3629    0.0000 C   0  0
   15.7108    6.9525    0.0000 O   0  0
   17.4704    6.9354    0.0000 O   0  0
   18.1811    6.5250    0.0000 C   0  0
   18.8920    6.9354    0.0000 C   0  0
   19.6027    6.5250    0.0000 N   0  3
   20.3136    6.9354    0.0000 C   0  0
   19.6027    5.7042    0.0000 C   0  0
   20.3136    6.1146    0.0000 C   0  0
   16.7221    7.2400    0.0000 P   0  0
   16.3601    6.6124    0.0000 O   0  5
   16.7221    7.9884    0.0000 O   0  0
   13.1339    5.8218    0.0000 C   0  0
   13.1339    5.0000    0.0000 O   0  0
   12.4233    6.2324    0.0000 C   0  0
   11.7066    5.8216    0.0000 C   0  0
   10.9903    6.2325    0.0000 C   0  0
   10.2740    5.8216    0.0000 C   0  0
    9.5576    6.2325    0.0000 C   0  0
    8.8413    5.8216    0.0000 C   0  0
    8.1250    6.2325    0.0000 C   0  0
    7.4086    5.8216    0.0000 C   0  0
    6.6923    6.2325    0.0000 C   0  0
    5.9760    5.8216    0.0000 C   0  0
    5.2597    6.2325    0.0000 C   0  0
   10.7306    7.3627    0.0000 C   0  0
   10.0143    6.9528    0.0000 C   0  0
    9.2980    7.3627    0.0000 C   0  0
    8.5816    6.9528    0.0000 C   0  0
    7.8653    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010409

> <Synonyms>
LMGP01010409

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010409

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25352

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   14.7456    6.9524    0.0000 C   0  0
   14.0350    7.3615    0.0000 C   0  0
   13.3241    6.9524    0.0000 O   0  0
   12.6136    7.3615    0.0000 C   0  0
   12.6136    8.1830    0.0000 O   0  0
   14.3348    6.2418    0.0000 O   0  0
   11.9030    6.9524    0.0000 C   0  0
   15.4564    7.3628    0.0000 C   0  0
   16.1672    6.9524    0.0000 O   0  0
   17.9267    6.9353    0.0000 O   0  0
   18.6375    6.5249    0.0000 C   0  0
   19.3483    6.9353    0.0000 C   0  0
   20.0590    6.5249    0.0000 N   0  3
   20.7699    6.9353    0.0000 C   0  0
   20.0590    5.7042    0.0000 C   0  0
   20.7699    6.1146    0.0000 C   0  0
   17.1785    7.2400    0.0000 P   0  0
   16.8164    6.6124    0.0000 O   0  5
   17.1785    7.9883    0.0000 O   0  0
   13.5904    5.8218    0.0000 C   0  0
   13.5904    5.0000    0.0000 O   0  0
   12.8797    6.2324    0.0000 C   0  0
   12.1630    5.8216    0.0000 C   0  0
   11.4468    6.2325    0.0000 C   0  0
   10.7305    5.8216    0.0000 C   0  0
   10.0142    6.2325    0.0000 C   0  0
    9.2979    5.8216    0.0000 C   0  0
    8.5816    6.2325    0.0000 C   0  0
    7.8652    5.8216    0.0000 C   0  0
    7.1489    6.2325    0.0000 C   0  0
    6.4326    5.8216    0.0000 C   0  0
    5.7163    6.2325    0.0000 C   0  0
    5.0000    5.8216    0.0000 C   0  0
   11.1871    7.3626    0.0000 C   0  0
   10.4708    6.9527    0.0000 C   0  0
    9.7545    7.3626    0.0000 C   0  0
    9.0382    6.9527    0.0000 C   0  0
    8.3219    7.3626    0.0000 C   0  0
    7.6056    6.9527    0.0000 C   0  0
    6.8893    7.3626    0.0000 C   0  0
    6.1730    6.9527    0.0000 C   0  0
    5.4566    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010410

> <Synonyms>
LMGP01010410

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010410

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25353

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   15.4618    6.9524    0.0000 C   0  0
   14.7512    7.3615    0.0000 C   0  0
   14.0403    6.9524    0.0000 O   0  0
   13.3298    7.3615    0.0000 C   0  0
   13.3298    8.1829    0.0000 O   0  0
   15.0510    6.2418    0.0000 O   0  0
   12.6192    6.9524    0.0000 C   0  0
   16.1726    7.3628    0.0000 C   0  0
   16.8833    6.9524    0.0000 O   0  0
   18.6427    6.9353    0.0000 O   0  0
   19.3534    6.5249    0.0000 C   0  0
   20.0643    6.9353    0.0000 C   0  0
   20.7750    6.5249    0.0000 N   0  3
   21.4858    6.9353    0.0000 C   0  0
   20.7750    5.7042    0.0000 C   0  0
   21.4858    6.1145    0.0000 C   0  0
   17.8946    7.2399    0.0000 P   0  0
   17.5326    6.6124    0.0000 O   0  5
   17.8946    7.9882    0.0000 O   0  0
   14.3066    5.8217    0.0000 C   0  0
   14.3066    5.0000    0.0000 O   0  0
   13.5959    6.2323    0.0000 C   0  0
   12.8792    5.8215    0.0000 C   0  0
   12.1629    6.2324    0.0000 C   0  0
   11.4466    5.8215    0.0000 C   0  0
   10.7304    6.2324    0.0000 C   0  0
   10.0141    5.8215    0.0000 C   0  0
    9.2978    6.2324    0.0000 C   0  0
    8.5815    5.8215    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8215    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   11.9033    7.3626    0.0000 C   0  0
   11.1870    6.9527    0.0000 C   0  0
   10.4707    7.3626    0.0000 C   0  0
    9.7544    6.9527    0.0000 C   0  0
    9.0381    7.3626    0.0000 C   0  0
    8.3218    6.9527    0.0000 C   0  0
    7.6055    7.3626    0.0000 C   0  0
    6.8892    6.9527    0.0000 C   0  0
    6.1729    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010411

> <Synonyms>
LMGP01010411

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010411

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25354

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.1778    6.9524    0.0000 C   0  0
   15.4672    7.3614    0.0000 C   0  0
   14.7564    6.9524    0.0000 O   0  0
   14.0459    7.3614    0.0000 C   0  0
   14.0459    8.1829    0.0000 O   0  0
   15.7671    6.2417    0.0000 O   0  0
   13.3353    6.9524    0.0000 C   0  0
   16.8887    7.3627    0.0000 C   0  0
   17.5995    6.9524    0.0000 O   0  0
   19.3589    6.9352    0.0000 O   0  0
   20.0696    6.5249    0.0000 C   0  0
   20.7804    6.9352    0.0000 C   0  0
   21.4911    6.5249    0.0000 N   0  3
   22.2019    6.9352    0.0000 C   0  0
   21.4911    5.7041    0.0000 C   0  0
   22.2019    6.1145    0.0000 C   0  0
   18.6107    7.2399    0.0000 P   0  0
   18.2487    6.6123    0.0000 O   0  5
   18.6107    7.9882    0.0000 O   0  0
   15.0226    5.8217    0.0000 C   0  0
   15.0226    5.0000    0.0000 O   0  0
   14.3120    6.2323    0.0000 C   0  0
   13.5954    5.8215    0.0000 C   0  0
   12.8791    6.2324    0.0000 C   0  0
   12.1628    5.8215    0.0000 C   0  0
   11.4465    6.2324    0.0000 C   0  0
   10.7302    5.8215    0.0000 C   0  0
   10.0140    6.2324    0.0000 C   0  0
    9.2977    5.8215    0.0000 C   0  0
    8.5814    6.2324    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1488    6.2324    0.0000 C   0  0
    6.4326    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   12.6194    7.3625    0.0000 C   0  0
   11.9031    6.9527    0.0000 C   0  0
   11.1869    7.3625    0.0000 C   0  0
   10.4706    6.9527    0.0000 C   0  0
    9.7543    7.3625    0.0000 C   0  0
    9.0380    6.9527    0.0000 C   0  0
    8.3217    7.3625    0.0000 C   0  0
    7.6055    6.9527    0.0000 C   0  0
    6.8892    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010412

> <Synonyms>
LMGP01010412

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010412

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25355

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.8937    6.9523    0.0000 C   0  0
   16.1831    7.3614    0.0000 C   0  0
   15.4723    6.9523    0.0000 O   0  0
   14.7618    7.3614    0.0000 C   0  0
   14.7618    8.1827    0.0000 O   0  0
   16.4829    6.2417    0.0000 O   0  0
   14.0513    6.9523    0.0000 C   0  0
   17.6045    7.3627    0.0000 C   0  0
   18.3152    6.9523    0.0000 O   0  0
   20.0746    6.9352    0.0000 O   0  0
   20.7852    6.5248    0.0000 C   0  0
   21.4960    6.9352    0.0000 C   0  0
   22.2067    6.5248    0.0000 N   0  3
   22.9175    6.9352    0.0000 C   0  0
   22.2067    5.7041    0.0000 C   0  0
   22.9175    6.1145    0.0000 C   0  0
   19.3264    7.2398    0.0000 P   0  0
   18.9644    6.6123    0.0000 O   0  5
   19.3264    7.9881    0.0000 O   0  0
   15.7385    5.8217    0.0000 C   0  0
   15.7385    5.0000    0.0000 O   0  0
   15.0279    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5951    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8651    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3354    7.3625    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9029    7.3625    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4704    7.3625    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0378    7.3625    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010413

> <Synonyms>
LMGP01010413

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010413

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25356

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.6101    6.9523    0.0000 C   0  0  1  0  0  0
   16.8995    7.3613    0.0000 C   0  0
   16.1887    6.9523    0.0000 O   0  0
   15.4783    7.3613    0.0000 C   0  0
   15.4783    8.1828    0.0000 O   0  0
   17.1993    6.2417    0.0000 O   0  0
   14.7677    6.9523    0.0000 C   0  0
   18.3209    7.3626    0.0000 C   0  0
   19.0317    6.9523    0.0000 O   0  0
   20.7910    6.9352    0.0000 O   0  0
   21.5017    6.5248    0.0000 C   0  0
   22.2125    6.9352    0.0000 C   0  0
   22.9232    6.5248    0.0000 N   0  3
   23.6340    6.9352    0.0000 C   0  0
   22.9232    5.7041    0.0000 C   0  0
   23.6340    6.1145    0.0000 C   0  0
   20.0429    7.2398    0.0000 P   0  0
   19.6809    6.6123    0.0000 O   0  5
   20.0429    7.9882    0.0000 O   0  0
   16.4549    5.8217    0.0000 C   0  0
   16.4549    5.0000    0.0000 O   0  0
   15.7444    6.2322    0.0000 C   0  0
   15.0277    5.8215    0.0000 C   0  0
   14.3115    6.2323    0.0000 C   0  0
   13.5952    5.8215    0.0000 C   0  0
   12.8789    6.2323    0.0000 C   0  0
   12.1626    5.8215    0.0000 C   0  0
   11.4464    6.2323    0.0000 C   0  0
   10.7301    5.8215    0.0000 C   0  0
   10.0139    6.2323    0.0000 C   0  0
    9.2976    5.8215    0.0000 C   0  0
    8.5814    6.2323    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1488    6.2323    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7163    6.2323    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0518    7.3624    0.0000 C   0  0
   13.3356    6.9526    0.0000 C   0  0
   12.6192    7.3624    0.0000 C   0  0
   11.9030    6.9526    0.0000 C   0  0
   11.1867    7.3624    0.0000 C   0  0
   10.4705    6.9526    0.0000 C   0  0
    9.7542    7.3624    0.0000 C   0  0
    9.0380    6.9526    0.0000 C   0  0
    8.3217    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010414

> <Synonyms>
LMGP01010414

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010414

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25357

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   18.3259    6.9522    0.0000 C   0  0
   17.6153    7.3613    0.0000 C   0  0
   16.9046    6.9522    0.0000 O   0  0
   16.1941    7.3613    0.0000 C   0  0
   16.1941    8.1827    0.0000 O   0  0
   17.9152    6.2417    0.0000 O   0  0
   15.4835    6.9522    0.0000 C   0  0
   19.0367    7.3626    0.0000 C   0  0
   19.7473    6.9522    0.0000 O   0  0
   21.5067    6.9351    0.0000 O   0  0
   22.2174    6.5248    0.0000 C   0  0
   22.9281    6.9351    0.0000 C   0  0
   23.6388    6.5248    0.0000 N   0  3
   24.3496    6.9351    0.0000 C   0  0
   23.6388    5.7041    0.0000 C   0  0
   24.3496    6.1144    0.0000 C   0  0
   20.7585    7.2397    0.0000 P   0  0
   20.3965    6.6122    0.0000 O   0  5
   20.7585    7.9880    0.0000 O   0  0
   17.1708    5.8217    0.0000 C   0  0
   17.1708    5.0000    0.0000 O   0  0
   16.4602    6.2322    0.0000 C   0  0
   15.7436    5.8215    0.0000 C   0  0
   15.0273    6.2323    0.0000 C   0  0
   14.3111    5.8215    0.0000 C   0  0
   13.5949    6.2323    0.0000 C   0  0
   12.8786    5.8215    0.0000 C   0  0
   12.1624    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0137    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8650    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7677    7.3624    0.0000 C   0  0
   14.0515    6.9525    0.0000 C   0  0
   13.3352    7.3624    0.0000 C   0  0
   12.6190    6.9525    0.0000 C   0  0
   11.9027    7.3624    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4703    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0378    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010415

> <Synonyms>
LMGP01010415

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010415

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25358

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0  1  0  0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010416

> <Synonyms>
LMGP01010416

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010416

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25359

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010417

> <Synonyms>
LMGP01010417

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010417

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25360

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010418

> <Synonyms>
LMGP01010418

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010418

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25361

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010419

> <Synonyms>
LMGP01010419

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010419

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25362

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0596    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0596    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7168    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0604    0.0000 C   0  0
   16.0181    6.7031    0.0000 C   0  0
   15.3934    7.0604    0.0000 C   0  0
   14.7687    6.7031    0.0000 C   0  0
   14.1440    7.0604    0.0000 C   0  0
   13.5193    6.7031    0.0000 C   0  0
   12.8946    7.0604    0.0000 C   0  0
   12.2699    6.7031    0.0000 C   0  0
   11.6452    7.0604    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010420

> <Synonyms>
LMGP01010420

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010420

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25363

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0  1  0  0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010421

> <Synonyms>
LMGP01010421

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010421

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25364

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0  1  0  0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010422

> <Synonyms>
LMGP01010422

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010422

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25365

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010423

> <Synonyms>
LMGP01010423

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010423

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25366

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   14.2899    6.9526    0.0000 C   0  0
   13.5792    7.3618    0.0000 C   0  0
   12.8683    6.9526    0.0000 O   0  0
   12.1577    7.3618    0.0000 C   0  0
   12.1577    8.1833    0.0000 O   0  0
   13.8791    6.2419    0.0000 O   0  0
   11.4469    6.9526    0.0000 C   0  0
   15.0008    7.3631    0.0000 C   0  0
   15.7116    6.9526    0.0000 O   0  0
   17.4712    6.9355    0.0000 O   0  0
   18.1820    6.5251    0.0000 C   0  0
   18.8929    6.9355    0.0000 C   0  0
   19.6038    6.5251    0.0000 N   0  3
   20.3147    6.9355    0.0000 C   0  0
   19.6038    5.7042    0.0000 C   0  0
   20.3147    6.1147    0.0000 C   0  0
   16.7230    7.2402    0.0000 P   0  0
   16.3609    6.6126    0.0000 O   0  5
   16.7230    7.9886    0.0000 O   0  0
   13.1345    5.8218    0.0000 C   0  0
   13.1345    5.0000    0.0000 O   0  0
   12.4238    6.2325    0.0000 C   0  0
   11.7070    5.8217    0.0000 C   0  0
   10.9906    6.2326    0.0000 C   0  0
   10.2743    5.8217    0.0000 C   0  0
    9.5579    6.2326    0.0000 C   0  0
    8.8416    5.8217    0.0000 C   0  0
    8.1252    6.2326    0.0000 C   0  0
    7.4088    5.8217    0.0000 C   0  0
   10.7310    7.3629    0.0000 C   0  0
   10.0146    6.9529    0.0000 C   0  0
    9.2982    7.3629    0.0000 C   0  0
    8.5819    6.9529    0.0000 C   0  0
    7.8655    7.3629    0.0000 C   0  0
    7.1491    6.9529    0.0000 C   0  0
    6.4328    7.3629    0.0000 C   0  0
    5.7164    6.9529    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010424

> <Synonyms>
LMGP01010424

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010424

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25367

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   14.2895    6.9525    0.0000 C   0  0
   13.5788    7.3616    0.0000 C   0  0
   12.8680    6.9525    0.0000 O   0  0
   12.1574    7.3616    0.0000 C   0  0
   12.1574    8.1832    0.0000 O   0  0
   13.8787    6.2419    0.0000 O   0  0
   11.4467    6.9525    0.0000 C   0  0
   15.0004    7.3629    0.0000 C   0  0
   15.7111    6.9525    0.0000 O   0  0
   17.4708    6.9354    0.0000 O   0  0
   18.1815    6.5250    0.0000 C   0  0
   18.8924    6.9354    0.0000 C   0  0
   19.6032    6.5250    0.0000 N   0  3
   20.3141    6.9354    0.0000 C   0  0
   19.6032    5.7042    0.0000 C   0  0
   20.3141    6.1146    0.0000 C   0  0
   16.7225    7.2401    0.0000 P   0  0
   16.3604    6.6125    0.0000 O   0  5
   16.7225    7.9885    0.0000 O   0  0
   13.1342    5.8218    0.0000 C   0  0
   13.1342    5.0000    0.0000 O   0  0
   12.4235    6.2324    0.0000 C   0  0
   11.7068    5.8216    0.0000 C   0  0
   10.9904    6.2325    0.0000 C   0  0
   10.2741    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
    8.8414    5.8216    0.0000 C   0  0
    8.1251    6.2325    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
    6.6924    6.2325    0.0000 C   0  0
    5.9760    5.8216    0.0000 C   0  0
   10.7308    7.3627    0.0000 C   0  0
   10.0144    6.9528    0.0000 C   0  0
    9.2981    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8654    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010425

> <Synonyms>
LMGP01010425

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010425

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCC=C)OC(=O)CCCCCCCCC=C

> <MMDid>
25368

> <Molecular_Formula>
C30H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.374356

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.8937    6.9523    0.0000 C   0  0
   16.1831    7.3614    0.0000 C   0  0
   15.4723    6.9523    0.0000 O   0  0
   14.7618    7.3614    0.0000 C   0  0
   14.7618    8.1827    0.0000 O   0  0
   16.4829    6.2417    0.0000 O   0  0
   14.0513    6.9523    0.0000 C   0  0
   17.6045    7.3627    0.0000 C   0  0
   18.3152    6.9523    0.0000 O   0  0
   20.0746    6.9352    0.0000 O   0  0
   20.7852    6.5248    0.0000 C   0  0
   21.4960    6.9352    0.0000 C   0  0
   22.2067    6.5248    0.0000 N   0  3
   22.9175    6.9352    0.0000 C   0  0
   22.2067    5.7041    0.0000 C   0  0
   22.9175    6.1145    0.0000 C   0  0
   19.3264    7.2398    0.0000 P   0  0
   18.9644    6.6123    0.0000 O   0  5
   19.3264    7.9881    0.0000 O   0  0
   15.7385    5.8217    0.0000 C   0  0
   15.7385    5.0000    0.0000 O   0  0
   15.0279    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5951    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8651    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3354    7.3625    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9029    7.3625    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4704    7.3625    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0378    7.3625    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010426

> <Synonyms>
LMGP01010426

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010426

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC=C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25369

> <Molecular_Formula>
C35H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.468256

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0060    6.9526    0.0000 C   0  0
   14.2953    7.3617    0.0000 C   0  0
   13.5844    6.9526    0.0000 O   0  0
   12.8738    7.3617    0.0000 C   0  0
   12.8738    8.1832    0.0000 O   0  0
   14.5952    6.2419    0.0000 O   0  0
   12.1632    6.9526    0.0000 C   0  0
   15.7169    7.3630    0.0000 C   0  0
   16.4277    6.9526    0.0000 O   0  0
   18.1874    6.9355    0.0000 O   0  0
   18.8982    6.5250    0.0000 C   0  0
   19.6091    6.9355    0.0000 C   0  0
   20.3199    6.5250    0.0000 N   0  3
   21.0307    6.9355    0.0000 C   0  0
   20.3199    5.7042    0.0000 C   0  0
   21.0307    6.1146    0.0000 C   0  0
   17.4390    7.2401    0.0000 P   0  0
   17.0770    6.6125    0.0000 O   0  5
   17.4390    7.9885    0.0000 O   0  0
   13.8507    5.8218    0.0000 C   0  0
   13.8507    5.0000    0.0000 O   0  0
   13.1400    6.2324    0.0000 C   0  0
   12.4232    5.8216    0.0000 C   0  0
   11.7069    6.2325    0.0000 C   0  0
   10.9905    5.8216    0.0000 C   0  0
   10.2742    6.2325    0.0000 C   0  0
    9.5578    5.8216    0.0000 C   0  0
    8.8415    6.2325    0.0000 C   0  0
    8.1251    5.8216    0.0000 C   0  0
    7.4087    6.2325    0.0000 C   0  0
   11.4472    7.3628    0.0000 C   0  0
   10.7308    6.9529    0.0000 C   0  0
   10.0145    7.3628    0.0000 C   0  0
    9.2981    6.9529    0.0000 C   0  0
    8.5818    7.3628    0.0000 C   0  0
    7.8654    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010427

> <Synonyms>
LMGP01010427

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010427

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25370

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.0058    6.9525    0.0000 C   0  0
   14.2952    7.3616    0.0000 C   0  0
   13.5843    6.9525    0.0000 O   0  0
   12.8737    7.3616    0.0000 C   0  0
   12.8737    8.1831    0.0000 O   0  0
   14.5950    6.2419    0.0000 O   0  0
   12.1631    6.9525    0.0000 C   0  0
   15.7167    7.3629    0.0000 C   0  0
   16.4275    6.9525    0.0000 O   0  0
   18.1871    6.9354    0.0000 O   0  0
   18.8978    6.5250    0.0000 C   0  0
   19.6087    6.9354    0.0000 C   0  0
   20.3195    6.5250    0.0000 N   0  3
   21.0304    6.9354    0.0000 C   0  0
   20.3195    5.7042    0.0000 C   0  0
   21.0304    6.1146    0.0000 C   0  0
   17.4388    7.2400    0.0000 P   0  0
   17.0768    6.6125    0.0000 O   0  5
   17.4388    7.9884    0.0000 O   0  0
   13.8505    5.8218    0.0000 C   0  0
   13.8505    5.0000    0.0000 O   0  0
   13.1399    6.2324    0.0000 C   0  0
   12.4231    5.8216    0.0000 C   0  0
   11.7068    6.2325    0.0000 C   0  0
   10.9905    5.8216    0.0000 C   0  0
   10.2741    6.2325    0.0000 C   0  0
    9.5577    5.8216    0.0000 C   0  0
    8.8414    6.2325    0.0000 C   0  0
    8.1250    5.8216    0.0000 C   0  0
    7.4087    6.2325    0.0000 C   0  0
    6.6923    5.8216    0.0000 C   0  0
   11.4471    7.3627    0.0000 C   0  0
   10.7308    6.9528    0.0000 C   0  0
   10.0144    7.3627    0.0000 C   0  0
    9.2980    6.9528    0.0000 C   0  0
    8.5817    7.3627    0.0000 C   0  0
    7.8654    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4327    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010428

> <Synonyms>
LMGP01010428

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010428

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25371

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   15.0054    6.9525    0.0000 C   0  0  1  0  0  0
   14.2948    7.3616    0.0000 C   0  0
   13.5839    6.9525    0.0000 O   0  0
   12.8734    7.3616    0.0000 C   0  0
   12.8734    8.1831    0.0000 O   0  0
   14.5946    6.2418    0.0000 O   0  0
   12.1627    6.9525    0.0000 C   0  0
   15.7163    7.3629    0.0000 C   0  0
   16.4270    6.9525    0.0000 O   0  0
   18.1866    6.9354    0.0000 O   0  0
   18.8973    6.5250    0.0000 C   0  0
   19.6082    6.9354    0.0000 C   0  0
   20.3189    6.5250    0.0000 N   0  3
   21.0297    6.9354    0.0000 C   0  0
   20.3189    5.7042    0.0000 C   0  0
   21.0297    6.1146    0.0000 C   0  0
   17.4383    7.2400    0.0000 P   0  0
   17.0763    6.6124    0.0000 O   0  5
   17.4383    7.9884    0.0000 O   0  0
   13.8501    5.8218    0.0000 C   0  0
   13.8501    5.0000    0.0000 O   0  0
   13.1395    6.2324    0.0000 C   0  0
   12.4228    5.8216    0.0000 C   0  0
   11.7065    6.2325    0.0000 C   0  0
   10.9901    5.8216    0.0000 C   0  0
   10.2738    6.2325    0.0000 C   0  0
    9.5576    5.8216    0.0000 C   0  0
    8.8413    6.2325    0.0000 C   0  0
    8.1249    5.8216    0.0000 C   0  0
    7.4086    6.2325    0.0000 C   0  0
    6.6923    5.8216    0.0000 C   0  0
    5.9760    6.2325    0.0000 C   0  0
   11.4468    7.3627    0.0000 C   0  0
   10.7305    6.9528    0.0000 C   0  0
   10.0142    7.3627    0.0000 C   0  0
    9.2979    6.9528    0.0000 C   0  0
    8.5816    7.3627    0.0000 C   0  0
    7.8653    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4326    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010429

> <Synonyms>
LMGP01010429

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010429

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25372

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   15.0054    6.9525    0.0000 C   0  0
   14.2948    7.3616    0.0000 C   0  0
   13.5839    6.9525    0.0000 O   0  0
   12.8734    7.3616    0.0000 C   0  0
   12.8734    8.1831    0.0000 O   0  0
   14.5946    6.2418    0.0000 O   0  0
   12.1627    6.9525    0.0000 C   0  0
   15.7163    7.3629    0.0000 C   0  0
   16.4270    6.9525    0.0000 O   0  0
   18.1866    6.9354    0.0000 O   0  0
   18.8973    6.5250    0.0000 C   0  0
   19.6082    6.9354    0.0000 C   0  0
   20.3189    6.5250    0.0000 N   0  3
   21.0297    6.9354    0.0000 C   0  0
   20.3189    5.7042    0.0000 C   0  0
   21.0297    6.1146    0.0000 C   0  0
   17.4383    7.2400    0.0000 P   0  0
   17.0763    6.6124    0.0000 O   0  5
   17.4383    7.9884    0.0000 O   0  0
   13.8501    5.8218    0.0000 C   0  0
   13.8501    5.0000    0.0000 O   0  0
   13.1395    6.2324    0.0000 C   0  0
   12.4228    5.8216    0.0000 C   0  0
   11.7065    6.2325    0.0000 C   0  0
   10.9901    5.8216    0.0000 C   0  0
   10.2738    6.2325    0.0000 C   0  0
    9.5576    5.8216    0.0000 C   0  0
    8.8413    6.2325    0.0000 C   0  0
    8.1249    5.8216    0.0000 C   0  0
    7.4086    6.2325    0.0000 C   0  0
    6.6923    5.8216    0.0000 C   0  0
    5.9760    6.2325    0.0000 C   0  0
   11.4468    7.3627    0.0000 C   0  0
   10.7305    6.9528    0.0000 C   0  0
   10.0142    7.3627    0.0000 C   0  0
    9.2979    6.9528    0.0000 C   0  0
    8.5816    7.3627    0.0000 C   0  0
    7.8653    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4326    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010430

> <Synonyms>
LMGP01010430

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010430

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25373

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   15.0054    6.9524    0.0000 C   0  0
   14.2947    7.3615    0.0000 C   0  0
   13.5839    6.9524    0.0000 O   0  0
   12.8734    7.3615    0.0000 C   0  0
   12.8734    8.1830    0.0000 O   0  0
   14.5946    6.2418    0.0000 O   0  0
   12.1627    6.9524    0.0000 C   0  0
   15.7162    7.3628    0.0000 C   0  0
   16.4269    6.9524    0.0000 O   0  0
   18.1866    6.9353    0.0000 O   0  0
   18.8973    6.5249    0.0000 C   0  0
   19.6081    6.9353    0.0000 C   0  0
   20.3189    6.5249    0.0000 N   0  3
   21.0297    6.9353    0.0000 C   0  0
   20.3189    5.7042    0.0000 C   0  0
   21.0297    6.1145    0.0000 C   0  0
   17.4383    7.2399    0.0000 P   0  0
   17.0763    6.6124    0.0000 O   0  5
   17.4383    7.9883    0.0000 O   0  0
   13.8501    5.8218    0.0000 C   0  0
   13.8501    5.0000    0.0000 O   0  0
   13.1395    6.2323    0.0000 C   0  0
   12.4228    5.8216    0.0000 C   0  0
   11.7065    6.2324    0.0000 C   0  0
   10.9902    5.8216    0.0000 C   0  0
   10.2739    6.2324    0.0000 C   0  0
    9.5576    5.8216    0.0000 C   0  0
    8.8412    6.2324    0.0000 C   0  0
    8.1249    5.8216    0.0000 C   0  0
    7.4086    6.2324    0.0000 C   0  0
    6.6923    5.8216    0.0000 C   0  0
    5.9760    6.2324    0.0000 C   0  0
    5.2597    5.8216    0.0000 C   0  0
   11.4468    7.3626    0.0000 C   0  0
   10.7305    6.9527    0.0000 C   0  0
   10.0142    7.3626    0.0000 C   0  0
    9.2979    6.9527    0.0000 C   0  0
    8.5815    7.3626    0.0000 C   0  0
    7.8652    6.9527    0.0000 C   0  0
    7.1489    7.3626    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010431

> <Synonyms>
LMGP01010431

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010431

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25374

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   15.4616    6.9524    0.0000 C   0  0  1  0  0  0
   14.7510    7.3615    0.0000 C   0  0
   14.0402    6.9524    0.0000 O   0  0
   13.3296    7.3615    0.0000 C   0  0
   13.3296    8.1829    0.0000 O   0  0
   15.0508    6.2418    0.0000 O   0  0
   12.6190    6.9524    0.0000 C   0  0
   16.1724    7.3628    0.0000 C   0  0
   16.8831    6.9524    0.0000 O   0  0
   18.6426    6.9353    0.0000 O   0  0
   19.3533    6.5249    0.0000 C   0  0
   20.0642    6.9353    0.0000 C   0  0
   20.7749    6.5249    0.0000 N   0  3
   21.4856    6.9353    0.0000 C   0  0
   20.7749    5.7042    0.0000 C   0  0
   21.4856    6.1145    0.0000 C   0  0
   17.8944    7.2399    0.0000 P   0  0
   17.5324    6.6123    0.0000 O   0  5
   17.8944    7.9882    0.0000 O   0  0
   14.3064    5.8217    0.0000 C   0  0
   14.3064    5.0000    0.0000 O   0  0
   13.5958    6.2323    0.0000 C   0  0
   12.8791    5.8215    0.0000 C   0  0
   12.1628    6.2324    0.0000 C   0  0
   11.4465    5.8215    0.0000 C   0  0
   10.7302    6.2324    0.0000 C   0  0
   10.0140    5.8215    0.0000 C   0  0
    9.2977    6.2324    0.0000 C   0  0
    8.5814    5.8215    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8215    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   11.9031    7.3626    0.0000 C   0  0
   11.1868    6.9527    0.0000 C   0  0
   10.4706    7.3626    0.0000 C   0  0
    9.7544    6.9527    0.0000 C   0  0
    9.0381    7.3626    0.0000 C   0  0
    8.3218    6.9527    0.0000 C   0  0
    7.6055    7.3626    0.0000 C   0  0
    6.8892    6.9527    0.0000 C   0  0
    6.1729    7.3626    0.0000 C   0  0
    5.4566    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010432

> <Synonyms>
LMGP01010432

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010432

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25375

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   15.4616    6.9524    0.0000 C   0  0
   14.7510    7.3615    0.0000 C   0  0
   14.0402    6.9524    0.0000 O   0  0
   13.3296    7.3615    0.0000 C   0  0
   13.3296    8.1829    0.0000 O   0  0
   15.0508    6.2418    0.0000 O   0  0
   12.6190    6.9524    0.0000 C   0  0
   16.1724    7.3628    0.0000 C   0  0
   16.8831    6.9524    0.0000 O   0  0
   18.6426    6.9353    0.0000 O   0  0
   19.3533    6.5249    0.0000 C   0  0
   20.0642    6.9353    0.0000 C   0  0
   20.7749    6.5249    0.0000 N   0  3
   21.4856    6.9353    0.0000 C   0  0
   20.7749    5.7042    0.0000 C   0  0
   21.4856    6.1145    0.0000 C   0  0
   17.8944    7.2399    0.0000 P   0  0
   17.5324    6.6123    0.0000 O   0  5
   17.8944    7.9882    0.0000 O   0  0
   14.3064    5.8217    0.0000 C   0  0
   14.3064    5.0000    0.0000 O   0  0
   13.5958    6.2323    0.0000 C   0  0
   12.8791    5.8215    0.0000 C   0  0
   12.1628    6.2324    0.0000 C   0  0
   11.4465    5.8215    0.0000 C   0  0
   10.7302    6.2324    0.0000 C   0  0
   10.0140    5.8215    0.0000 C   0  0
    9.2977    6.2324    0.0000 C   0  0
    8.5814    5.8215    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8215    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   11.9031    7.3626    0.0000 C   0  0
   11.1868    6.9527    0.0000 C   0  0
   10.4706    7.3626    0.0000 C   0  0
    9.7544    6.9527    0.0000 C   0  0
    9.0381    7.3626    0.0000 C   0  0
    8.3218    6.9527    0.0000 C   0  0
    7.6055    7.3626    0.0000 C   0  0
    6.8892    6.9527    0.0000 C   0  0
    6.1729    7.3626    0.0000 C   0  0
    5.4566    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010433

> <Synonyms>
LMGP01010433

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010433

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25376

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.1777    6.9523    0.0000 C   0  0
   15.4671    7.3614    0.0000 C   0  0
   14.7563    6.9523    0.0000 O   0  0
   14.0457    7.3614    0.0000 C   0  0
   14.0457    8.1828    0.0000 O   0  0
   15.7669    6.2417    0.0000 O   0  0
   13.3351    6.9523    0.0000 C   0  0
   16.8885    7.3627    0.0000 C   0  0
   17.5992    6.9523    0.0000 O   0  0
   19.3585    6.9352    0.0000 O   0  0
   20.0692    6.5249    0.0000 C   0  0
   20.7800    6.9352    0.0000 C   0  0
   21.4907    6.5249    0.0000 N   0  3
   22.2015    6.9352    0.0000 C   0  0
   21.4907    5.7041    0.0000 C   0  0
   22.2015    6.1145    0.0000 C   0  0
   18.6104    7.2398    0.0000 P   0  0
   18.2484    6.6123    0.0000 O   0  5
   18.6104    7.9882    0.0000 O   0  0
   15.0225    5.8217    0.0000 C   0  0
   15.0225    5.0000    0.0000 O   0  0
   14.3119    6.2323    0.0000 C   0  0
   13.5952    5.8215    0.0000 C   0  0
   12.8789    6.2324    0.0000 C   0  0
   12.1626    5.8215    0.0000 C   0  0
   11.4464    6.2324    0.0000 C   0  0
   10.7301    5.8215    0.0000 C   0  0
   10.0138    6.2324    0.0000 C   0  0
    9.2976    5.8215    0.0000 C   0  0
    8.5814    6.2324    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1488    6.2324    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   12.6193    7.3625    0.0000 C   0  0
   11.9030    6.9526    0.0000 C   0  0
   11.1867    7.3625    0.0000 C   0  0
   10.4704    6.9526    0.0000 C   0  0
    9.7542    7.3625    0.0000 C   0  0
    9.0380    6.9526    0.0000 C   0  0
    8.3217    7.3625    0.0000 C   0  0
    7.6054    6.9526    0.0000 C   0  0
    6.8892    7.3625    0.0000 C   0  0
    6.1729    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010434

> <Synonyms>
LMGP01010434

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010434

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25377

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.8936    6.9523    0.0000 C   0  0  1  0  0  0
   16.1830    7.3614    0.0000 C   0  0
   15.4722    6.9523    0.0000 O   0  0
   14.7617    7.3614    0.0000 C   0  0
   14.7617    8.1828    0.0000 O   0  0
   16.4828    6.2417    0.0000 O   0  0
   14.0512    6.9523    0.0000 C   0  0
   17.6044    7.3627    0.0000 C   0  0
   18.3151    6.9523    0.0000 O   0  0
   20.0745    6.9352    0.0000 O   0  0
   20.7852    6.5248    0.0000 C   0  0
   21.4959    6.9352    0.0000 C   0  0
   22.2066    6.5248    0.0000 N   0  3
   22.9173    6.9352    0.0000 C   0  0
   22.2066    5.7041    0.0000 C   0  0
   22.9173    6.1145    0.0000 C   0  0
   19.3263    7.2398    0.0000 P   0  0
   18.9643    6.6123    0.0000 O   0  5
   19.3263    7.9881    0.0000 O   0  0
   15.7384    5.8217    0.0000 C   0  0
   15.7384    5.0000    0.0000 O   0  0
   15.0278    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5950    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4462    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0137    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8650    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3354    7.3625    0.0000 C   0  0
   12.6191    6.9526    0.0000 C   0  0
   11.9029    7.3625    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4703    7.3625    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0378    7.3625    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3625    0.0000 C   0  0
    6.8891    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010435

> <Synonyms>
LMGP01010435

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010435

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25378

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.8936    6.9523    0.0000 C   0  0
   16.1830    7.3614    0.0000 C   0  0
   15.4722    6.9523    0.0000 O   0  0
   14.7617    7.3614    0.0000 C   0  0
   14.7617    8.1828    0.0000 O   0  0
   16.4828    6.2417    0.0000 O   0  0
   14.0512    6.9523    0.0000 C   0  0
   17.6044    7.3627    0.0000 C   0  0
   18.3151    6.9523    0.0000 O   0  0
   20.0745    6.9352    0.0000 O   0  0
   20.7852    6.5248    0.0000 C   0  0
   21.4959    6.9352    0.0000 C   0  0
   22.2066    6.5248    0.0000 N   0  3
   22.9173    6.9352    0.0000 C   0  0
   22.2066    5.7041    0.0000 C   0  0
   22.9173    6.1145    0.0000 C   0  0
   19.3263    7.2398    0.0000 P   0  0
   18.9643    6.6123    0.0000 O   0  5
   19.3263    7.9881    0.0000 O   0  0
   15.7384    5.8217    0.0000 C   0  0
   15.7384    5.0000    0.0000 O   0  0
   15.0278    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5950    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4462    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0137    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8650    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3354    7.3625    0.0000 C   0  0
   12.6191    6.9526    0.0000 C   0  0
   11.9029    7.3625    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4703    7.3625    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0378    7.3625    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3625    0.0000 C   0  0
    6.8891    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010436

> <Synonyms>
LMGP01010436

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010436

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25379

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.6100    6.9523    0.0000 C   0  0
   16.8994    7.3613    0.0000 C   0  0
   16.1887    6.9523    0.0000 O   0  0
   15.4782    7.3613    0.0000 C   0  0
   15.4782    8.1828    0.0000 O   0  0
   17.1993    6.2417    0.0000 O   0  0
   14.7676    6.9523    0.0000 C   0  0
   18.3208    7.3626    0.0000 C   0  0
   19.0315    6.9523    0.0000 O   0  0
   20.7910    6.9352    0.0000 O   0  0
   21.5016    6.5248    0.0000 C   0  0
   22.2124    6.9352    0.0000 C   0  0
   22.9231    6.5248    0.0000 N   0  3
   23.6339    6.9352    0.0000 C   0  0
   22.9231    5.7041    0.0000 C   0  0
   23.6339    6.1145    0.0000 C   0  0
   20.0427    7.2398    0.0000 P   0  0
   19.6807    6.6123    0.0000 O   0  5
   20.0427    7.9880    0.0000 O   0  0
   16.4549    5.8217    0.0000 C   0  0
   16.4549    5.0000    0.0000 O   0  0
   15.7443    6.2322    0.0000 C   0  0
   15.0277    5.8215    0.0000 C   0  0
   14.3114    6.2323    0.0000 C   0  0
   13.5951    5.8215    0.0000 C   0  0
   12.8788    6.2323    0.0000 C   0  0
   12.1626    5.8215    0.0000 C   0  0
   11.4463    6.2323    0.0000 C   0  0
   10.7301    5.8215    0.0000 C   0  0
   10.0138    6.2323    0.0000 C   0  0
    9.2976    5.8215    0.0000 C   0  0
    8.5813    6.2323    0.0000 C   0  0
    7.8650    5.8215    0.0000 C   0  0
    7.1487    6.2323    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7162    6.2323    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0517    7.3624    0.0000 C   0  0
   13.3354    6.9526    0.0000 C   0  0
   12.6192    7.3624    0.0000 C   0  0
   11.9029    6.9526    0.0000 C   0  0
   11.1867    7.3624    0.0000 C   0  0
   10.4704    6.9526    0.0000 C   0  0
    9.7542    7.3624    0.0000 C   0  0
    9.0379    6.9526    0.0000 C   0  0
    8.3217    7.3624    0.0000 C   0  0
    7.6053    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010437

> <Synonyms>
LMGP01010437

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010437

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25380

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.3257    6.9522    0.0000 C   0  0  1  0  0  0
   17.6153    7.3613    0.0000 C   0  0
   16.9045    6.9522    0.0000 O   0  0
   16.1940    7.3613    0.0000 C   0  0
   16.1940    8.1827    0.0000 O   0  0
   17.9151    6.2417    0.0000 O   0  0
   15.4835    6.9522    0.0000 C   0  0
   19.0365    7.3626    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2172    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6386    6.5248    0.0000 N   0  3
   24.3494    6.9351    0.0000 C   0  0
   23.6386    5.7041    0.0000 C   0  0
   24.3494    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9880    0.0000 O   0  0
   17.1707    5.8217    0.0000 C   0  0
   17.1707    5.0000    0.0000 O   0  0
   16.4601    6.2322    0.0000 C   0  0
   15.7435    5.8215    0.0000 C   0  0
   15.0273    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5948    6.2323    0.0000 C   0  0
   12.8786    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3624    0.0000 C   0  0
   14.0514    6.9525    0.0000 C   0  0
   13.3352    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3624    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0378    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010438

> <Synonyms>
LMGP01010438

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010438

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25381

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.3257    6.9522    0.0000 C   0  0
   17.6153    7.3613    0.0000 C   0  0
   16.9045    6.9522    0.0000 O   0  0
   16.1940    7.3613    0.0000 C   0  0
   16.1940    8.1827    0.0000 O   0  0
   17.9151    6.2417    0.0000 O   0  0
   15.4835    6.9522    0.0000 C   0  0
   19.0365    7.3626    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2172    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6386    6.5248    0.0000 N   0  3
   24.3494    6.9351    0.0000 C   0  0
   23.6386    5.7041    0.0000 C   0  0
   24.3494    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9880    0.0000 O   0  0
   17.1707    5.8217    0.0000 C   0  0
   17.1707    5.0000    0.0000 O   0  0
   16.4601    6.2322    0.0000 C   0  0
   15.7435    5.8215    0.0000 C   0  0
   15.0273    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5948    6.2323    0.0000 C   0  0
   12.8786    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3624    0.0000 C   0  0
   14.0514    6.9525    0.0000 C   0  0
   13.3352    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3624    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0378    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010439

> <Synonyms>
LMGP01010439

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010439

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25382

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.3629    6.9576    0.0000 C   0  0  1  0  0  0
   17.6503    7.3678    0.0000 C   0  0
   16.9376    6.9576    0.0000 O   0  0
   16.2252    7.3678    0.0000 C   0  0
   16.2252    8.1915    0.0000 O   0  0
   17.9510    6.2451    0.0000 O   0  0
   15.5126    6.9576    0.0000 C   0  0
   19.0756    7.3691    0.0000 C   0  0
   19.7882    6.9576    0.0000 O   0  0
   21.5526    6.9405    0.0000 O   0  0
   22.2652    6.5290    0.0000 C   0  0
   22.9779    6.9405    0.0000 C   0  0
   23.6906    6.5290    0.0000 N   0  3
   24.4033    6.9405    0.0000 C   0  0
   23.6906    5.7060    0.0000 C   0  0
   24.4033    6.1175    0.0000 C   0  0
   20.8022    7.2459    0.0000 P   0  0
   20.4392    6.6167    0.0000 O   0  5
   20.8022    7.9963    0.0000 O   0  0
   17.2045    5.8240    0.0000 C   0  0
   17.2045    5.0000    0.0000 O   0  0
   16.4920    6.2356    0.0000 C   0  0
   15.7734    5.8238    0.0000 C   0  0
   15.0552    6.2357    0.0000 C   0  0
   14.3369    5.8238    0.0000 C   0  0
   13.6187    6.2357    0.0000 C   0  0
   12.9005    5.8238    0.0000 C   0  0
   12.1823    6.2357    0.0000 C   0  0
   11.4641    5.8238    0.0000 C   0  0
   10.7459    5.8238    0.0000 C   0  0
   10.0275    6.2357    0.0000 C   0  0
    9.3093    5.8238    0.0000 C   0  0
    8.5911    6.2357    0.0000 C   0  0
    7.8729    5.8238    0.0000 C   0  0
    7.1547    6.2357    0.0000 C   0  0
    6.4364    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   14.7948    7.3689    0.0000 C   0  0
   14.0766    6.9579    0.0000 C   0  0
   13.3584    7.3689    0.0000 C   0  0
   12.6402    6.9579    0.0000 C   0  0
   11.9219    7.3689    0.0000 C   0  0
   11.2037    6.9579    0.0000 C   0  0
   10.4855    7.3689    0.0000 C   0  0
    9.7672    6.9579    0.0000 C   0  0
    9.0490    7.3689    0.0000 C   0  0
    8.3307    6.9579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010440

> <Synonyms>
LMGP01010440

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010440

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25383

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.3629    6.9576    0.0000 C   0  0
   17.6503    7.3678    0.0000 C   0  0
   16.9376    6.9576    0.0000 O   0  0
   16.2252    7.3678    0.0000 C   0  0
   16.2252    8.1915    0.0000 O   0  0
   17.9510    6.2451    0.0000 O   0  0
   15.5126    6.9576    0.0000 C   0  0
   19.0756    7.3691    0.0000 C   0  0
   19.7882    6.9576    0.0000 O   0  0
   21.5526    6.9405    0.0000 O   0  0
   22.2652    6.5290    0.0000 C   0  0
   22.9779    6.9405    0.0000 C   0  0
   23.6906    6.5290    0.0000 N   0  3
   24.4033    6.9405    0.0000 C   0  0
   23.6906    5.7060    0.0000 C   0  0
   24.4033    6.1175    0.0000 C   0  0
   20.8022    7.2459    0.0000 P   0  0
   20.4392    6.6167    0.0000 O   0  5
   20.8022    7.9963    0.0000 O   0  0
   17.2045    5.8240    0.0000 C   0  0
   17.2045    5.0000    0.0000 O   0  0
   16.4920    6.2356    0.0000 C   0  0
   15.7734    5.8238    0.0000 C   0  0
   15.0552    6.2357    0.0000 C   0  0
   14.3369    5.8238    0.0000 C   0  0
   13.6187    6.2357    0.0000 C   0  0
   12.9005    5.8238    0.0000 C   0  0
   12.1823    6.2357    0.0000 C   0  0
   11.4641    5.8238    0.0000 C   0  0
   10.7459    5.8238    0.0000 C   0  0
   10.0275    6.2357    0.0000 C   0  0
    9.3093    5.8238    0.0000 C   0  0
    8.5911    6.2357    0.0000 C   0  0
    7.8729    5.8238    0.0000 C   0  0
    7.1547    6.2357    0.0000 C   0  0
    6.4364    5.8238    0.0000 C   0  0
    5.7182    6.2357    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   14.7948    7.3689    0.0000 C   0  0
   14.0766    6.9579    0.0000 C   0  0
   13.3584    7.3689    0.0000 C   0  0
   12.6402    6.9579    0.0000 C   0  0
   11.9219    7.3689    0.0000 C   0  0
   11.2037    6.9579    0.0000 C   0  0
   10.4855    7.3689    0.0000 C   0  0
    9.7672    6.9579    0.0000 C   0  0
    9.0490    7.3689    0.0000 C   0  0
    8.3307    6.9579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010441

> <Synonyms>
LMGP01010441

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010441

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25384

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010442

> <Synonyms>
LMGP01010442

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010442

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25385

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   15.0086    6.9531    0.0000 C   0  0  1  0  0  0
   14.2978    7.3623    0.0000 C   0  0
   13.5867    6.9531    0.0000 O   0  0
   12.8759    7.3623    0.0000 C   0  0
   12.8759    8.1841    0.0000 O   0  0
   14.5977    6.2422    0.0000 O   0  0
   12.1651    6.9531    0.0000 C   0  0
   15.7197    7.3636    0.0000 C   0  0
   16.4307    6.9531    0.0000 O   0  0
   18.1908    6.9360    0.0000 O   0  0
   18.9017    6.5254    0.0000 C   0  0
   19.6128    6.9360    0.0000 C   0  0
   20.3237    6.5254    0.0000 N   0  3
   21.0348    6.9360    0.0000 C   0  0
   20.3237    5.7044    0.0000 C   0  0
   21.0348    6.1149    0.0000 C   0  0
   17.4423    7.2407    0.0000 P   0  0
   17.0802    6.6129    0.0000 O   0  5
   17.4423    7.9893    0.0000 O   0  0
   13.8530    5.8220    0.0000 C   0  0
   13.8530    5.0000    0.0000 O   0  0
   13.1421    6.2328    0.0000 C   0  0
   11.4489    7.3634    0.0000 C   0  0
   10.7324    6.9534    0.0000 C   0  0
   10.0158    7.3634    0.0000 C   0  0
    9.2993    6.9534    0.0000 C   0  0
    8.5827    7.3634    0.0000 C   0  0
    7.8662    6.9534    0.0000 C   0  0
    7.1496    7.3634    0.0000 C   0  0
    6.4331    6.9534    0.0000 C   0  0
    5.7165    7.3634    0.0000 C   0  0
    5.0000    6.9534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010443

> <Synonyms>
LMGP01010443

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010443

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25386

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010444

> <Synonyms>
LMGP01010444

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010444

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25387

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010445

> <Synonyms>
LMGP01010445

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010445

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25388

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010446

> <Synonyms>
LMGP01010446

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010446

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25389

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010447

> <Synonyms>
LMGP01010447

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010447

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25390

> <Molecular_Formula>
C42H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.499556

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010448

> <Synonyms>
LMGP01010448

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010448

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25391

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0  1  0  0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010449

> <Synonyms>
LMGP01010449

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010449

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25392

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010450

> <Synonyms>
LMGP01010450

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010450

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25393

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010451

> <Synonyms>
LMGP01010451

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010451

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25394

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010452

> <Synonyms>
LMGP01010452

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010452

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25395

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.7220    6.9525    0.0000 C   0  0
   15.0114    7.3617    0.0000 C   0  0
   14.3006    6.9525    0.0000 O   0  0
   13.5900    7.3617    0.0000 C   0  0
   13.5900    8.1832    0.0000 O   0  0
   15.3112    6.2419    0.0000 O   0  0
   12.8793    6.9525    0.0000 C   0  0
   16.4329    7.3630    0.0000 C   0  0
   17.1437    6.9525    0.0000 O   0  0
   18.9033    6.9354    0.0000 O   0  0
   19.6141    6.5250    0.0000 C   0  0
   20.3250    6.9354    0.0000 C   0  0
   21.0357    6.5250    0.0000 N   0  3
   21.7465    6.9354    0.0000 C   0  0
   21.0357    5.7042    0.0000 C   0  0
   21.7465    6.1146    0.0000 C   0  0
   18.1550    7.2401    0.0000 P   0  0
   17.7930    6.6125    0.0000 O   0  5
   18.1550    7.9885    0.0000 O   0  0
   14.5668    5.8218    0.0000 C   0  0
   14.5668    5.0000    0.0000 O   0  0
   13.8561    6.2324    0.0000 C   0  0
   13.1394    5.8216    0.0000 C   0  0
   12.4231    6.2325    0.0000 C   0  0
   11.7067    5.8216    0.0000 C   0  0
   10.9904    6.2325    0.0000 C   0  0
   10.2740    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
    8.8413    5.8216    0.0000 C   0  0
    8.1251    6.2325    0.0000 C   0  0
   12.1634    7.3628    0.0000 C   0  0
   11.4470    6.9528    0.0000 C   0  0
   10.7307    7.3628    0.0000 C   0  0
   10.0143    6.9528    0.0000 C   0  0
    9.2980    7.3628    0.0000 C   0  0
    8.5816    6.9528    0.0000 C   0  0
    7.8654    7.3628    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3628    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010453

> <Synonyms>
LMGP01010453

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010453

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25396

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   15.7220    6.9525    0.0000 C   0  0
   15.0113    7.3616    0.0000 C   0  0
   14.3005    6.9525    0.0000 O   0  0
   13.5899    7.3616    0.0000 C   0  0
   13.5899    8.1831    0.0000 O   0  0
   15.3112    6.2418    0.0000 O   0  0
   12.8792    6.9525    0.0000 C   0  0
   16.4328    7.3629    0.0000 C   0  0
   17.1436    6.9525    0.0000 O   0  0
   18.9032    6.9354    0.0000 O   0  0
   19.6139    6.5250    0.0000 C   0  0
   20.3248    6.9354    0.0000 C   0  0
   21.0356    6.5250    0.0000 N   0  3
   21.7464    6.9354    0.0000 C   0  0
   21.0356    5.7042    0.0000 C   0  0
   21.7464    6.1146    0.0000 C   0  0
   18.1549    7.2400    0.0000 P   0  0
   17.7929    6.6124    0.0000 O   0  5
   18.1549    7.9884    0.0000 O   0  0
   14.5667    5.8218    0.0000 C   0  0
   14.5667    5.0000    0.0000 O   0  0
   13.8560    6.2324    0.0000 C   0  0
   13.1393    5.8216    0.0000 C   0  0
   12.4230    6.2325    0.0000 C   0  0
   11.7066    5.8216    0.0000 C   0  0
   10.9903    6.2325    0.0000 C   0  0
   10.2740    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
    8.8413    5.8216    0.0000 C   0  0
    8.1250    6.2325    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
   12.1633    7.3627    0.0000 C   0  0
   11.4470    6.9528    0.0000 C   0  0
   10.7306    7.3627    0.0000 C   0  0
   10.0143    6.9528    0.0000 C   0  0
    9.2980    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8653    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010454

> <Synonyms>
LMGP01010454

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010454

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25397

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   15.7220    6.9525    0.0000 C   0  0
   15.0113    7.3616    0.0000 C   0  0
   14.3004    6.9525    0.0000 O   0  0
   13.5899    7.3616    0.0000 C   0  0
   13.5899    8.1831    0.0000 O   0  0
   15.3111    6.2418    0.0000 O   0  0
   12.8793    6.9525    0.0000 C   0  0
   16.4329    7.3629    0.0000 C   0  0
   17.1436    6.9525    0.0000 O   0  0
   18.9032    6.9353    0.0000 O   0  0
   19.6139    6.5250    0.0000 C   0  0
   20.3249    6.9353    0.0000 C   0  0
   21.0356    6.5250    0.0000 N   0  3
   21.7464    6.9353    0.0000 C   0  0
   21.0356    5.7042    0.0000 C   0  0
   21.7464    6.1146    0.0000 C   0  0
   18.1549    7.2401    0.0000 P   0  0
   17.7929    6.6124    0.0000 O   0  5
   18.1549    7.9884    0.0000 O   0  0
   14.5667    5.8218    0.0000 C   0  0
   14.5667    5.0000    0.0000 O   0  0
   13.8560    6.2324    0.0000 C   0  0
   13.1393    5.8216    0.0000 C   0  0
   12.4230    6.2325    0.0000 C   0  0
   11.7067    5.8216    0.0000 C   0  0
   10.9903    6.2325    0.0000 C   0  0
   10.2740    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
    8.8413    5.8216    0.0000 C   0  0
    8.1250    6.2325    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
    6.6923    6.2325    0.0000 C   0  0
   12.1633    7.3627    0.0000 C   0  0
   11.4470    6.9528    0.0000 C   0  0
   10.7306    7.3627    0.0000 C   0  0
   10.0143    6.9528    0.0000 C   0  0
    9.2980    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8654    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4326    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010455

> <Synonyms>
LMGP01010455

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010455

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25398

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   15.7216    6.9524    0.0000 C   0  0  1  0  0  0
   15.0110    7.3615    0.0000 C   0  0
   14.3001    6.9524    0.0000 O   0  0
   13.5896    7.3615    0.0000 C   0  0
   13.5896    8.1830    0.0000 O   0  0
   15.3108    6.2418    0.0000 O   0  0
   12.8790    6.9524    0.0000 C   0  0
   16.4324    7.3628    0.0000 C   0  0
   17.1432    6.9524    0.0000 O   0  0
   18.9027    6.9353    0.0000 O   0  0
   19.6134    6.5249    0.0000 C   0  0
   20.3242    6.9353    0.0000 C   0  0
   21.0349    6.5249    0.0000 N   0  3
   21.7458    6.9353    0.0000 C   0  0
   21.0349    5.7042    0.0000 C   0  0
   21.7458    6.1145    0.0000 C   0  0
   18.1544    7.2399    0.0000 P   0  0
   17.7924    6.6124    0.0000 O   0  5
   18.1544    7.9883    0.0000 O   0  0
   14.5664    5.8218    0.0000 C   0  0
   14.5664    5.0000    0.0000 O   0  0
   13.8557    6.2323    0.0000 C   0  0
   13.1390    5.8216    0.0000 C   0  0
   12.4227    6.2324    0.0000 C   0  0
   11.7063    5.8216    0.0000 C   0  0
   10.9900    6.2324    0.0000 C   0  0
   10.2737    5.8216    0.0000 C   0  0
    9.5575    6.2324    0.0000 C   0  0
    8.8412    5.8216    0.0000 C   0  0
    8.1249    6.2324    0.0000 C   0  0
    7.4086    5.8216    0.0000 C   0  0
    6.6923    6.2324    0.0000 C   0  0
    5.9760    5.8216    0.0000 C   0  0
   12.1631    7.3626    0.0000 C   0  0
   11.4467    6.9527    0.0000 C   0  0
   10.7304    7.3626    0.0000 C   0  0
   10.0141    6.9527    0.0000 C   0  0
    9.2978    7.3626    0.0000 C   0  0
    8.5815    6.9527    0.0000 C   0  0
    7.8652    7.3626    0.0000 C   0  0
    7.1489    6.9527    0.0000 C   0  0
    6.4326    7.3626    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010456

> <Synonyms>
LMGP01010456

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010456

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25399

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   15.7216    6.9524    0.0000 C   0  0
   15.0110    7.3615    0.0000 C   0  0
   14.3001    6.9524    0.0000 O   0  0
   13.5896    7.3615    0.0000 C   0  0
   13.5896    8.1830    0.0000 O   0  0
   15.3108    6.2418    0.0000 O   0  0
   12.8790    6.9524    0.0000 C   0  0
   16.4324    7.3628    0.0000 C   0  0
   17.1432    6.9524    0.0000 O   0  0
   18.9027    6.9353    0.0000 O   0  0
   19.6134    6.5249    0.0000 C   0  0
   20.3242    6.9353    0.0000 C   0  0
   21.0349    6.5249    0.0000 N   0  3
   21.7458    6.9353    0.0000 C   0  0
   21.0349    5.7042    0.0000 C   0  0
   21.7458    6.1145    0.0000 C   0  0
   18.1544    7.2399    0.0000 P   0  0
   17.7924    6.6124    0.0000 O   0  5
   18.1544    7.9883    0.0000 O   0  0
   14.5664    5.8218    0.0000 C   0  0
   14.5664    5.0000    0.0000 O   0  0
   13.8557    6.2323    0.0000 C   0  0
   13.1390    5.8216    0.0000 C   0  0
   12.4227    6.2324    0.0000 C   0  0
   11.7063    5.8216    0.0000 C   0  0
   10.9900    6.2324    0.0000 C   0  0
   10.2737    5.8216    0.0000 C   0  0
    9.5575    6.2324    0.0000 C   0  0
    8.8412    5.8216    0.0000 C   0  0
    8.1249    6.2324    0.0000 C   0  0
    7.4086    5.8216    0.0000 C   0  0
    6.6923    6.2324    0.0000 C   0  0
    5.9760    5.8216    0.0000 C   0  0
   12.1631    7.3626    0.0000 C   0  0
   11.4467    6.9527    0.0000 C   0  0
   10.7304    7.3626    0.0000 C   0  0
   10.0141    6.9527    0.0000 C   0  0
    9.2978    7.3626    0.0000 C   0  0
    8.5815    6.9527    0.0000 C   0  0
    7.8652    7.3626    0.0000 C   0  0
    7.1489    6.9527    0.0000 C   0  0
    6.4326    7.3626    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010457

> <Synonyms>
LMGP01010457

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010457

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25400

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   15.7214    6.9524    0.0000 C   0  0
   15.0108    7.3614    0.0000 C   0  0
   14.3000    6.9524    0.0000 O   0  0
   13.5894    7.3614    0.0000 C   0  0
   13.5894    8.1829    0.0000 O   0  0
   15.3106    6.2418    0.0000 O   0  0
   12.8788    6.9524    0.0000 C   0  0
   16.4322    7.3627    0.0000 C   0  0
   17.1429    6.9524    0.0000 O   0  0
   18.9024    6.9353    0.0000 O   0  0
   19.6131    6.5249    0.0000 C   0  0
   20.3239    6.9353    0.0000 C   0  0
   21.0346    6.5249    0.0000 N   0  3
   21.7454    6.9353    0.0000 C   0  0
   21.0346    5.7041    0.0000 C   0  0
   21.7454    6.1145    0.0000 C   0  0
   18.1542    7.2399    0.0000 P   0  0
   17.7921    6.6123    0.0000 O   0  5
   18.1542    7.9882    0.0000 O   0  0
   14.5662    5.8217    0.0000 C   0  0
   14.5662    5.0000    0.0000 O   0  0
   13.8556    6.2323    0.0000 C   0  0
   13.1389    5.8215    0.0000 C   0  0
   12.4226    6.2324    0.0000 C   0  0
   11.7063    5.8215    0.0000 C   0  0
   10.9899    6.2324    0.0000 C   0  0
   10.2736    5.8215    0.0000 C   0  0
    9.5574    6.2324    0.0000 C   0  0
    8.8411    5.8215    0.0000 C   0  0
    8.1248    6.2324    0.0000 C   0  0
    7.4085    5.8215    0.0000 C   0  0
    6.6922    6.2324    0.0000 C   0  0
    5.9759    5.8215    0.0000 C   0  0
    5.2597    6.2324    0.0000 C   0  0
   12.1629    7.3625    0.0000 C   0  0
   11.4466    6.9527    0.0000 C   0  0
   10.7303    7.3625    0.0000 C   0  0
   10.0140    6.9527    0.0000 C   0  0
    9.2977    7.3625    0.0000 C   0  0
    8.5814    6.9527    0.0000 C   0  0
    7.8651    7.3625    0.0000 C   0  0
    7.1489    6.9527    0.0000 C   0  0
    6.4326    7.3625    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010458

> <Synonyms>
LMGP01010458

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010458

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25401

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.1776    6.9523    0.0000 C   0  0  1  0  0  0
   15.4670    7.3614    0.0000 C   0  0
   14.7562    6.9523    0.0000 O   0  0
   14.0457    7.3614    0.0000 C   0  0
   14.0457    8.1828    0.0000 O   0  0
   15.7668    6.2417    0.0000 O   0  0
   13.3351    6.9523    0.0000 C   0  0
   16.8884    7.3627    0.0000 C   0  0
   17.5991    6.9523    0.0000 O   0  0
   19.3584    6.9352    0.0000 O   0  0
   20.0691    6.5249    0.0000 C   0  0
   20.7799    6.9352    0.0000 C   0  0
   21.4906    6.5249    0.0000 N   0  3
   22.2014    6.9352    0.0000 C   0  0
   21.4906    5.7041    0.0000 C   0  0
   22.2014    6.1145    0.0000 C   0  0
   18.6102    7.2398    0.0000 P   0  0
   18.2483    6.6123    0.0000 O   0  5
   18.6102    7.9881    0.0000 O   0  0
   15.0224    5.8217    0.0000 C   0  0
   15.0224    5.0000    0.0000 O   0  0
   14.3118    6.2323    0.0000 C   0  0
   13.5951    5.8215    0.0000 C   0  0
   12.8789    6.2324    0.0000 C   0  0
   12.1626    5.8215    0.0000 C   0  0
   11.4463    6.2324    0.0000 C   0  0
   10.7301    5.8215    0.0000 C   0  0
   10.0138    6.2324    0.0000 C   0  0
    9.2976    5.8215    0.0000 C   0  0
    8.5813    6.2324    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1488    6.2324    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   12.6192    7.3625    0.0000 C   0  0
   11.9029    6.9526    0.0000 C   0  0
   11.1867    7.3625    0.0000 C   0  0
   10.4704    6.9526    0.0000 C   0  0
    9.7541    7.3625    0.0000 C   0  0
    9.0380    6.9526    0.0000 C   0  0
    8.3217    7.3625    0.0000 C   0  0
    7.6054    6.9526    0.0000 C   0  0
    6.8892    7.3625    0.0000 C   0  0
    6.1729    6.9526    0.0000 C   0  0
    5.4566    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010459

> <Synonyms>
LMGP01010459

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010459

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25402

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.8935    6.9523    0.0000 C   0  0
   16.1829    7.3614    0.0000 C   0  0
   15.4722    6.9523    0.0000 O   0  0
   14.7618    7.3614    0.0000 C   0  0
   14.7618    8.1828    0.0000 O   0  0
   16.4828    6.2417    0.0000 O   0  0
   14.0512    6.9523    0.0000 C   0  0
   17.6043    7.3626    0.0000 C   0  0
   18.3150    6.9523    0.0000 O   0  0
   20.0744    6.9352    0.0000 O   0  0
   20.7851    6.5248    0.0000 C   0  0
   21.4959    6.9352    0.0000 C   0  0
   22.2066    6.5248    0.0000 N   0  3
   22.9172    6.9352    0.0000 C   0  0
   22.2066    5.7041    0.0000 C   0  0
   22.9172    6.1145    0.0000 C   0  0
   19.3262    7.2398    0.0000 P   0  0
   18.9642    6.6123    0.0000 O   0  5
   19.3262    7.9881    0.0000 O   0  0
   15.7384    5.8217    0.0000 C   0  0
   15.7384    5.0000    0.0000 O   0  0
   15.0279    6.2323    0.0000 C   0  0
   14.3112    5.8215    0.0000 C   0  0
   13.5950    6.2324    0.0000 C   0  0
   12.8787    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4462    5.8215    0.0000 C   0  0
   10.7299    6.2324    0.0000 C   0  0
   10.0137    5.8215    0.0000 C   0  0
    9.2974    6.2324    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8650    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3353    7.3625    0.0000 C   0  0
   12.6191    6.9526    0.0000 C   0  0
   11.9028    7.3625    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4703    7.3625    0.0000 C   0  0
    9.7540    6.9526    0.0000 C   0  0
    9.0378    7.3625    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3625    0.0000 C   0  0
    6.8891    6.9526    0.0000 C   0  0
    6.1729    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010460

> <Synonyms>
LMGP01010460

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010460

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25403

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.6100    6.9523    0.0000 C   0  0  1  0  0  0
   16.8994    7.3613    0.0000 C   0  0
   16.1886    6.9523    0.0000 O   0  0
   15.4781    7.3613    0.0000 C   0  0
   15.4781    8.1828    0.0000 O   0  0
   17.1992    6.2417    0.0000 O   0  0
   14.7676    6.9523    0.0000 C   0  0
   18.3207    7.3626    0.0000 C   0  0
   19.0315    6.9523    0.0000 O   0  0
   20.7909    6.9351    0.0000 O   0  0
   21.5015    6.5248    0.0000 C   0  0
   22.2123    6.9351    0.0000 C   0  0
   22.9230    6.5248    0.0000 N   0  3
   23.6338    6.9351    0.0000 C   0  0
   22.9230    5.7041    0.0000 C   0  0
   23.6338    6.1145    0.0000 C   0  0
   20.0427    7.2398    0.0000 P   0  0
   19.6807    6.6122    0.0000 O   0  5
   20.0427    7.9881    0.0000 O   0  0
   16.4548    5.8217    0.0000 C   0  0
   16.4548    5.0000    0.0000 O   0  0
   15.7442    6.2322    0.0000 C   0  0
   15.0276    5.8215    0.0000 C   0  0
   14.3114    6.2323    0.0000 C   0  0
   13.5951    5.8215    0.0000 C   0  0
   12.8788    6.2323    0.0000 C   0  0
   12.1625    5.8215    0.0000 C   0  0
   11.4463    6.2323    0.0000 C   0  0
   10.7300    5.8215    0.0000 C   0  0
   10.0138    6.2323    0.0000 C   0  0
    9.2976    5.8215    0.0000 C   0  0
    8.5813    6.2323    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1487    6.2323    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7162    6.2323    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0517    7.3624    0.0000 C   0  0
   13.3355    6.9526    0.0000 C   0  0
   12.6191    7.3624    0.0000 C   0  0
   11.9029    6.9526    0.0000 C   0  0
   11.1866    7.3624    0.0000 C   0  0
   10.4704    6.9526    0.0000 C   0  0
    9.7542    7.3624    0.0000 C   0  0
    9.0379    6.9526    0.0000 C   0  0
    8.3217    7.3624    0.0000 C   0  0
    7.6053    6.9526    0.0000 C   0  0
    6.8891    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010461

> <Synonyms>
LMGP01010461

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010461

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25404

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6152    7.3613    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1940    7.3613    0.0000 C   0  0
   16.1940    8.1826    0.0000 O   0  0
   17.9150    6.2417    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3626    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2172    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6386    6.5248    0.0000 N   0  3
   24.3494    6.9351    0.0000 C   0  0
   23.6386    5.7041    0.0000 C   0  0
   24.3494    6.1144    0.0000 C   0  0
   20.7584    7.2397    0.0000 P   0  0
   20.3964    6.6122    0.0000 O   0  5
   20.7584    7.9880    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4601    6.2322    0.0000 C   0  0
   15.7435    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5948    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7298    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3624    0.0000 C   0  0
   14.0514    6.9525    0.0000 C   0  0
   13.3351    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3624    0.0000 C   0  0
   11.1864    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010462

> <Synonyms>
LMGP01010462

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010462

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25405

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0  1  0  0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010463

> <Synonyms>
LMGP01010463

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010463

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25406

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010464

> <Synonyms>
LMGP01010464

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010464

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25407

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010465

> <Synonyms>
LMGP01010465

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010465

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25408

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010466

> <Synonyms>
LMGP01010466

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010466

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25409

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010467

> <Synonyms>
LMGP01010467

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010467

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25410

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010468

> <Synonyms>
LMGP01010468

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010468

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25411

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010469

> <Synonyms>
LMGP01010469

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010469

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25412

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0  1  0  0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010470

> <Synonyms>
LMGP01010470

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010470

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25413

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010471

> <Synonyms>
LMGP01010471

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010471

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25414

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.7226    6.9526    0.0000 C   0  0
   15.0119    7.3617    0.0000 C   0  0
   14.3010    6.9526    0.0000 O   0  0
   13.5904    7.3617    0.0000 C   0  0
   13.5904    8.1833    0.0000 O   0  0
   15.3118    6.2419    0.0000 O   0  0
   12.8797    6.9526    0.0000 C   0  0
   16.4335    7.3630    0.0000 C   0  0
   17.1443    6.9526    0.0000 O   0  0
   18.9040    6.9355    0.0000 O   0  0
   19.6148    6.5251    0.0000 C   0  0
   20.3257    6.9355    0.0000 C   0  0
   21.0365    6.5251    0.0000 N   0  3
   21.7473    6.9355    0.0000 C   0  0
   21.0365    5.7042    0.0000 C   0  0
   21.7473    6.1146    0.0000 C   0  0
   18.1557    7.2401    0.0000 P   0  0
   17.7936    6.6125    0.0000 O   0  5
   18.1557    7.9885    0.0000 O   0  0
   14.5673    5.8218    0.0000 C   0  0
   14.5673    5.0000    0.0000 O   0  0
   13.8566    6.2324    0.0000 C   0  0
   13.1398    5.8216    0.0000 C   0  0
   12.4234    6.2325    0.0000 C   0  0
   11.7071    5.8216    0.0000 C   0  0
   10.9906    6.2325    0.0000 C   0  0
   10.2742    5.8216    0.0000 C   0  0
    9.5579    6.2325    0.0000 C   0  0
    8.8415    5.8216    0.0000 C   0  0
   12.1638    7.3628    0.0000 C   0  0
   11.4473    6.9529    0.0000 C   0  0
   10.7309    7.3628    0.0000 C   0  0
   10.0146    6.9529    0.0000 C   0  0
    9.2982    7.3628    0.0000 C   0  0
    8.5818    6.9529    0.0000 C   0  0
    7.8655    7.3628    0.0000 C   0  0
    7.1491    6.9529    0.0000 C   0  0
    6.4327    7.3628    0.0000 C   0  0
    5.7164    6.9529    0.0000 C   0  0
    5.0000    7.3628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010472

> <Synonyms>
LMGP01010472

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010472

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25415

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   16.4386    6.9525    0.0000 C   0  0
   15.7279    7.3616    0.0000 C   0  0
   15.0170    6.9525    0.0000 O   0  0
   14.3065    7.3616    0.0000 C   0  0
   14.3065    8.1831    0.0000 O   0  0
   16.0278    6.2419    0.0000 O   0  0
   13.5958    6.9525    0.0000 C   0  0
   17.1494    7.3629    0.0000 C   0  0
   17.8602    6.9525    0.0000 O   0  0
   19.6198    6.9354    0.0000 O   0  0
   20.3306    6.5250    0.0000 C   0  0
   21.0415    6.9354    0.0000 C   0  0
   21.7522    6.5250    0.0000 N   0  3
   22.4631    6.9354    0.0000 C   0  0
   21.7522    5.7042    0.0000 C   0  0
   22.4631    6.1146    0.0000 C   0  0
   18.8715    7.2401    0.0000 P   0  0
   18.5095    6.6125    0.0000 O   0  5
   18.8715    7.9884    0.0000 O   0  0
   15.2833    5.8218    0.0000 C   0  0
   15.2833    5.0000    0.0000 O   0  0
   14.5726    6.2324    0.0000 C   0  0
   13.8559    5.8216    0.0000 C   0  0
   13.1395    6.2325    0.0000 C   0  0
   12.4231    5.8216    0.0000 C   0  0
   11.7067    6.2325    0.0000 C   0  0
   10.9904    5.8216    0.0000 C   0  0
   10.2741    6.2325    0.0000 C   0  0
    9.5577    5.8216    0.0000 C   0  0
    8.8414    6.2325    0.0000 C   0  0
   12.8798    7.3627    0.0000 C   0  0
   12.1634    6.9528    0.0000 C   0  0
   11.4471    7.3627    0.0000 C   0  0
   10.7307    6.9528    0.0000 C   0  0
   10.0144    7.3627    0.0000 C   0  0
    9.2980    6.9528    0.0000 C   0  0
    8.5817    7.3627    0.0000 C   0  0
    7.8654    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4327    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010473

> <Synonyms>
LMGP01010473

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010473

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25416

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   16.4381    6.9525    0.0000 C   0  0
   15.7275    7.3616    0.0000 C   0  0
   15.0166    6.9525    0.0000 O   0  0
   14.3060    7.3616    0.0000 C   0  0
   14.3060    8.1831    0.0000 O   0  0
   16.0273    6.2418    0.0000 O   0  0
   13.5954    6.9525    0.0000 C   0  0
   17.1490    7.3629    0.0000 C   0  0
   17.8597    6.9525    0.0000 O   0  0
   19.6193    6.9354    0.0000 O   0  0
   20.3300    6.5250    0.0000 C   0  0
   21.0409    6.9354    0.0000 C   0  0
   21.7516    6.5250    0.0000 N   0  3
   22.4625    6.9354    0.0000 C   0  0
   21.7516    5.7042    0.0000 C   0  0
   22.4625    6.1146    0.0000 C   0  0
   18.8710    7.2400    0.0000 P   0  0
   18.5090    6.6124    0.0000 O   0  5
   18.8710    7.9884    0.0000 O   0  0
   15.2828    5.8218    0.0000 C   0  0
   15.2828    5.0000    0.0000 O   0  0
   14.5722    6.2324    0.0000 C   0  0
   13.8555    5.8216    0.0000 C   0  0
   13.1392    6.2325    0.0000 C   0  0
   12.4229    5.8216    0.0000 C   0  0
   11.7066    6.2325    0.0000 C   0  0
   10.9903    5.8216    0.0000 C   0  0
   10.2739    6.2325    0.0000 C   0  0
    9.5576    5.8216    0.0000 C   0  0
    8.8413    6.2325    0.0000 C   0  0
    8.1250    5.8216    0.0000 C   0  0
   12.8796    7.3627    0.0000 C   0  0
   12.1632    6.9528    0.0000 C   0  0
   11.4469    7.3627    0.0000 C   0  0
   10.7306    6.9528    0.0000 C   0  0
   10.0143    7.3627    0.0000 C   0  0
    9.2979    6.9528    0.0000 C   0  0
    8.5816    7.3627    0.0000 C   0  0
    7.8653    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4326    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010474

> <Synonyms>
LMGP01010474

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010474

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25417

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.4382    6.9524    0.0000 C   0  0  1  0  0  0
   15.7274    7.3615    0.0000 C   0  0
   15.0166    6.9524    0.0000 O   0  0
   14.3060    7.3615    0.0000 C   0  0
   14.3060    8.1830    0.0000 O   0  0
   16.0273    6.2418    0.0000 O   0  0
   13.5954    6.9524    0.0000 C   0  0
   17.1490    7.3628    0.0000 C   0  0
   17.8597    6.9524    0.0000 O   0  0
   19.6193    6.9353    0.0000 O   0  0
   20.3300    6.5249    0.0000 C   0  0
   21.0408    6.9353    0.0000 C   0  0
   21.7516    6.5249    0.0000 N   0  3
   22.4624    6.9353    0.0000 C   0  0
   21.7516    5.7042    0.0000 C   0  0
   22.4624    6.1146    0.0000 C   0  0
   18.8710    7.2400    0.0000 P   0  0
   18.5090    6.6124    0.0000 O   0  5
   18.8710    7.9883    0.0000 O   0  0
   15.2828    5.8218    0.0000 C   0  0
   15.2828    5.0000    0.0000 O   0  0
   14.5722    6.2323    0.0000 C   0  0
   13.8555    5.8216    0.0000 C   0  0
   13.1392    6.2324    0.0000 C   0  0
   12.4228    5.8216    0.0000 C   0  0
   11.7065    6.2324    0.0000 C   0  0
   10.9902    5.8216    0.0000 C   0  0
   10.2739    6.2324    0.0000 C   0  0
    9.5576    5.8216    0.0000 C   0  0
    8.8413    6.2324    0.0000 C   0  0
    8.1249    5.8216    0.0000 C   0  0
    7.4086    6.2324    0.0000 C   0  0
   12.8795    7.3626    0.0000 C   0  0
   12.1632    6.9527    0.0000 C   0  0
   11.4469    7.3626    0.0000 C   0  0
   10.7306    6.9527    0.0000 C   0  0
   10.0143    7.3626    0.0000 C   0  0
    9.2980    6.9527    0.0000 C   0  0
    8.5815    7.3626    0.0000 C   0  0
    7.8652    6.9527    0.0000 C   0  0
    7.1489    7.3626    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010475

> <Synonyms>
LMGP01010475

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010475

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25418

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.4377    6.9524    0.0000 C   0  0
   15.7271    7.3615    0.0000 C   0  0
   15.0163    6.9524    0.0000 O   0  0
   14.3057    7.3615    0.0000 C   0  0
   14.3057    8.1829    0.0000 O   0  0
   16.0269    6.2418    0.0000 O   0  0
   13.5951    6.9524    0.0000 C   0  0
   17.1485    7.3628    0.0000 C   0  0
   17.8593    6.9524    0.0000 O   0  0
   19.6188    6.9353    0.0000 O   0  0
   20.3295    6.5249    0.0000 C   0  0
   21.0402    6.9353    0.0000 C   0  0
   21.7509    6.5249    0.0000 N   0  3
   22.4617    6.9353    0.0000 C   0  0
   21.7509    5.7042    0.0000 C   0  0
   22.4617    6.1145    0.0000 C   0  0
   18.8705    7.2399    0.0000 P   0  0
   18.5085    6.6124    0.0000 O   0  5
   18.8705    7.9882    0.0000 O   0  0
   15.2825    5.8217    0.0000 C   0  0
   15.2825    5.0000    0.0000 O   0  0
   14.5719    6.2323    0.0000 C   0  0
   13.8552    5.8215    0.0000 C   0  0
   13.1389    6.2324    0.0000 C   0  0
   12.4226    5.8215    0.0000 C   0  0
   11.7063    6.2324    0.0000 C   0  0
   10.9900    5.8215    0.0000 C   0  0
   10.2737    6.2324    0.0000 C   0  0
    9.5574    5.8215    0.0000 C   0  0
    8.8411    6.2324    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4085    6.2324    0.0000 C   0  0
    6.6922    5.8215    0.0000 C   0  0
   12.8792    7.3626    0.0000 C   0  0
   12.1629    6.9527    0.0000 C   0  0
   11.4466    7.3626    0.0000 C   0  0
   10.7303    6.9527    0.0000 C   0  0
   10.0141    7.3626    0.0000 C   0  0
    9.2978    6.9527    0.0000 C   0  0
    8.5815    7.3626    0.0000 C   0  0
    7.8652    6.9527    0.0000 C   0  0
    7.1489    7.3626    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010476

> <Synonyms>
LMGP01010476

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010476

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25419

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.4376    6.9524    0.0000 C   0  0
   15.7270    7.3614    0.0000 C   0  0
   15.0162    6.9524    0.0000 O   0  0
   14.3057    7.3614    0.0000 C   0  0
   14.3057    8.1829    0.0000 O   0  0
   16.0268    6.2417    0.0000 O   0  0
   13.5949    6.9524    0.0000 C   0  0
   17.1484    7.3627    0.0000 C   0  0
   17.8591    6.9524    0.0000 O   0  0
   19.6186    6.9352    0.0000 O   0  0
   20.3293    6.5249    0.0000 C   0  0
   21.0401    6.9352    0.0000 C   0  0
   21.7508    6.5249    0.0000 N   0  3
   22.4616    6.9352    0.0000 C   0  0
   21.7508    5.7041    0.0000 C   0  0
   22.4616    6.1145    0.0000 C   0  0
   18.8703    7.2399    0.0000 P   0  0
   18.5083    6.6123    0.0000 O   0  5
   18.8703    7.9882    0.0000 O   0  0
   15.2824    5.8217    0.0000 C   0  0
   15.2824    5.0000    0.0000 O   0  0
   14.5718    6.2323    0.0000 C   0  0
   13.8551    5.8215    0.0000 C   0  0
   13.1387    6.2324    0.0000 C   0  0
   12.4224    5.8215    0.0000 C   0  0
   11.7062    6.2324    0.0000 C   0  0
   10.9899    5.8215    0.0000 C   0  0
   10.2736    6.2324    0.0000 C   0  0
    9.5573    5.8215    0.0000 C   0  0
    8.8410    6.2324    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4085    6.2324    0.0000 C   0  0
    6.6922    5.8215    0.0000 C   0  0
    5.9759    6.2324    0.0000 C   0  0
   12.8791    7.3625    0.0000 C   0  0
   12.1628    6.9527    0.0000 C   0  0
   11.4465    7.3625    0.0000 C   0  0
   10.7302    6.9527    0.0000 C   0  0
   10.0140    7.3625    0.0000 C   0  0
    9.2977    6.9527    0.0000 C   0  0
    8.5814    7.3625    0.0000 C   0  0
    7.8651    6.9527    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010478

> <Synonyms>
LMGP01010478

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010478

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25420

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.4371    6.9523    0.0000 C   0  0
   15.7266    7.3614    0.0000 C   0  0
   15.0158    6.9523    0.0000 O   0  0
   14.3053    7.3614    0.0000 C   0  0
   14.3053    8.1828    0.0000 O   0  0
   16.0264    6.2417    0.0000 O   0  0
   13.5947    6.9523    0.0000 C   0  0
   17.1479    7.3627    0.0000 C   0  0
   17.8585    6.9523    0.0000 O   0  0
   19.6180    6.9352    0.0000 O   0  0
   20.3287    6.5248    0.0000 C   0  0
   21.0395    6.9352    0.0000 C   0  0
   21.7502    6.5248    0.0000 N   0  3
   22.4609    6.9352    0.0000 C   0  0
   21.7502    5.7041    0.0000 C   0  0
   22.4609    6.1145    0.0000 C   0  0
   18.8698    7.2398    0.0000 P   0  0
   18.5078    6.6123    0.0000 O   0  5
   18.8698    7.9881    0.0000 O   0  0
   15.2820    5.8217    0.0000 C   0  0
   15.2820    5.0000    0.0000 O   0  0
   14.5714    6.2323    0.0000 C   0  0
   13.8547    5.8215    0.0000 C   0  0
   13.1385    6.2324    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7059    6.2324    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2324    0.0000 C   0  0
    9.5571    5.8215    0.0000 C   0  0
    8.8409    6.2324    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4084    6.2324    0.0000 C   0  0
    6.6922    5.8215    0.0000 C   0  0
    5.9759    6.2324    0.0000 C   0  0
    5.2596    5.8215    0.0000 C   0  0
   12.8788    7.3625    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4463    7.3625    0.0000 C   0  0
   10.7300    6.9526    0.0000 C   0  0
   10.0138    7.3625    0.0000 C   0  0
    9.2975    6.9526    0.0000 C   0  0
    8.5813    7.3625    0.0000 C   0  0
    7.8651    6.9526    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010480

> <Synonyms>
LMGP01010480

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010480

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25421

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   16.8937    6.9523    0.0000 C   0  0  2  0  0  0
   16.1831    7.3613    0.0000 C   0  0
   15.4723    6.9523    0.0000 O   0  0
   14.7618    7.3613    0.0000 C   0  0
   14.7618    8.1827    0.0000 O   0  0
   16.4829    6.2417    0.0000 O   0  0
   14.0512    6.9523    0.0000 C   0  0
   17.6044    7.3626    0.0000 C   0  0
   18.3151    6.9523    0.0000 O   0  0
   20.0745    6.9352    0.0000 O   0  0
   20.7852    6.5248    0.0000 C   0  0
   21.4961    6.9352    0.0000 C   0  0
   22.2068    6.5248    0.0000 N   0  3
   22.9175    6.9352    0.0000 C   0  0
   22.2068    5.7041    0.0000 C   0  0
   22.9175    6.1145    0.0000 C   0  0
   19.3263    7.2398    0.0000 P   0  0
   18.9643    6.6123    0.0000 O   0  5
   19.3263    7.9881    0.0000 O   0  0
   15.7385    5.8217    0.0000 C   0  0
   15.7385    5.0000    0.0000 O   0  0
   15.0279    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5950    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8650    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3354    7.3624    0.0000 C   0  0
   12.6191    6.9526    0.0000 C   0  0
   11.9029    7.3624    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4704    7.3624    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0379    7.3624    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3624    0.0000 C   0  0
    6.8891    6.9526    0.0000 C   0  0
    6.1729    7.3624    0.0000 C   0  0
    5.4566    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010482

> <Synonyms>
LMGP01010482

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010482

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25422

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   16.8937    6.9523    0.0000 C   0  0
   16.1831    7.3613    0.0000 C   0  0
   15.4723    6.9523    0.0000 O   0  0
   14.7618    7.3613    0.0000 C   0  0
   14.7618    8.1827    0.0000 O   0  0
   16.4829    6.2417    0.0000 O   0  0
   14.0512    6.9523    0.0000 C   0  0
   17.6044    7.3626    0.0000 C   0  0
   18.3151    6.9523    0.0000 O   0  0
   20.0745    6.9352    0.0000 O   0  0
   20.7852    6.5248    0.0000 C   0  0
   21.4961    6.9352    0.0000 C   0  0
   22.2068    6.5248    0.0000 N   0  3
   22.9175    6.9352    0.0000 C   0  0
   22.2068    5.7041    0.0000 C   0  0
   22.9175    6.1145    0.0000 C   0  0
   19.3263    7.2398    0.0000 P   0  0
   18.9643    6.6123    0.0000 O   0  5
   19.3263    7.9881    0.0000 O   0  0
   15.7385    5.8217    0.0000 C   0  0
   15.7385    5.0000    0.0000 O   0  0
   15.0279    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5950    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8650    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3354    7.3624    0.0000 C   0  0
   12.6191    6.9526    0.0000 C   0  0
   11.9029    7.3624    0.0000 C   0  0
   11.1866    6.9526    0.0000 C   0  0
   10.4704    7.3624    0.0000 C   0  0
    9.7541    6.9526    0.0000 C   0  0
    9.0379    7.3624    0.0000 C   0  0
    8.3216    6.9526    0.0000 C   0  0
    7.6054    7.3624    0.0000 C   0  0
    6.8891    6.9526    0.0000 C   0  0
    6.1729    7.3624    0.0000 C   0  0
    5.4566    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010483

> <Synonyms>
LMGP01010483

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010483

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25423

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   16.9266    6.9577    0.0000 C   0  0
   16.2141    7.3679    0.0000 C   0  0
   15.5013    6.9577    0.0000 O   0  0
   14.7889    7.3679    0.0000 C   0  0
   14.7889    8.1916    0.0000 O   0  0
   16.5147    6.2451    0.0000 O   0  0
   14.0763    6.9577    0.0000 C   0  0
   17.6394    7.3692    0.0000 C   0  0
   18.3520    6.9577    0.0000 O   0  0
   20.1163    6.9405    0.0000 O   0  0
   20.8289    6.5290    0.0000 C   0  0
   21.5417    6.9405    0.0000 C   0  0
   22.2544    6.5290    0.0000 N   0  3
   22.9671    6.9405    0.0000 C   0  0
   22.2544    5.7061    0.0000 C   0  0
   22.9671    6.1176    0.0000 C   0  0
   19.3660    7.2460    0.0000 P   0  0
   19.0030    6.6167    0.0000 O   0  5
   19.3660    7.9963    0.0000 O   0  0
   15.7683    5.8240    0.0000 C   0  0
   15.7683    5.0000    0.0000 O   0  0
   15.0557    6.2357    0.0000 C   0  0
   14.3371    5.8238    0.0000 C   0  0
   13.6188    6.2358    0.0000 C   0  0
   12.9006    5.8238    0.0000 C   0  0
   12.1824    6.2358    0.0000 C   0  0
   11.4641    5.8238    0.0000 C   0  0
   10.7459    5.8238    0.0000 C   0  0
   10.0277    6.2358    0.0000 C   0  0
    9.3094    5.8238    0.0000 C   0  0
    8.5912    6.2358    0.0000 C   0  0
    7.8729    5.8238    0.0000 C   0  0
    7.1547    6.2358    0.0000 C   0  0
    6.4365    5.8238    0.0000 C   0  0
    5.7182    6.2358    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   13.3585    7.3690    0.0000 C   0  0
   12.6402    6.9580    0.0000 C   0  0
   11.9220    7.3690    0.0000 C   0  0
   11.2038    6.9580    0.0000 C   0  0
   10.4855    7.3690    0.0000 C   0  0
    9.7673    6.9580    0.0000 C   0  0
    9.0491    7.3690    0.0000 C   0  0
    8.3308    6.9580    0.0000 C   0  0
    7.6126    7.3690    0.0000 C   0  0
    6.8944    6.9580    0.0000 C   0  0
    6.1761    7.3690    0.0000 C   0  0
    5.4579    6.9580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010484

> <Synonyms>
LMGP01010484

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010484

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/CCCCCCCC

> <MMDid>
25424

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   16.9266    6.9577    0.0000 C   0  0
   16.2141    7.3679    0.0000 C   0  0
   15.5013    6.9577    0.0000 O   0  0
   14.7889    7.3679    0.0000 C   0  0
   14.7889    8.1916    0.0000 O   0  0
   16.5147    6.2451    0.0000 O   0  0
   14.0763    6.9577    0.0000 C   0  0
   17.6394    7.3692    0.0000 C   0  0
   18.3520    6.9577    0.0000 O   0  0
   20.1163    6.9405    0.0000 O   0  0
   20.8289    6.5290    0.0000 C   0  0
   21.5417    6.9405    0.0000 C   0  0
   22.2544    6.5290    0.0000 N   0  3
   22.9671    6.9405    0.0000 C   0  0
   22.2544    5.7061    0.0000 C   0  0
   22.9671    6.1176    0.0000 C   0  0
   19.3660    7.2460    0.0000 P   0  0
   19.0030    6.6167    0.0000 O   0  5
   19.3660    7.9963    0.0000 O   0  0
   15.7683    5.8240    0.0000 C   0  0
   15.7683    5.0000    0.0000 O   0  0
   15.0557    6.2357    0.0000 C   0  0
   14.3371    5.8238    0.0000 C   0  0
   13.6188    6.2358    0.0000 C   0  0
   12.9006    5.8238    0.0000 C   0  0
   12.1824    6.2358    0.0000 C   0  0
   11.4641    5.8238    0.0000 C   0  0
   10.7459    6.2358    0.0000 C   0  0
   10.0277    5.8238    0.0000 C   0  0
    9.3094    5.8238    0.0000 C   0  0
    8.5912    6.2358    0.0000 C   0  0
    7.8729    5.8238    0.0000 C   0  0
    7.1547    6.2358    0.0000 C   0  0
    6.4365    5.8238    0.0000 C   0  0
    5.7182    6.2358    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   13.3585    7.3690    0.0000 C   0  0
   12.6402    6.9580    0.0000 C   0  0
   11.9220    7.3690    0.0000 C   0  0
   11.2038    6.9580    0.0000 C   0  0
   10.4855    7.3690    0.0000 C   0  0
    9.7673    6.9580    0.0000 C   0  0
    9.0491    7.3690    0.0000 C   0  0
    8.3308    6.9580    0.0000 C   0  0
    7.6126    7.3690    0.0000 C   0  0
    6.8944    6.9580    0.0000 C   0  0
    6.1761    7.3690    0.0000 C   0  0
    5.4579    6.9580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010486

> <Synonyms>
LMGP01010486

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010486

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
25425

> <Molecular_Formula>
C38H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.6097    6.9522    0.0000 C   0  0
   16.8991    7.3613    0.0000 C   0  0
   16.1883    6.9522    0.0000 O   0  0
   15.4779    7.3613    0.0000 C   0  0
   15.4779    8.1827    0.0000 O   0  0
   17.1989    6.2417    0.0000 O   0  0
   14.7673    6.9522    0.0000 C   0  0
   18.3205    7.3626    0.0000 C   0  0
   19.0311    6.9522    0.0000 O   0  0
   20.7905    6.9351    0.0000 O   0  0
   21.5012    6.5248    0.0000 C   0  0
   22.2119    6.9351    0.0000 C   0  0
   22.9226    6.5248    0.0000 N   0  3
   23.6334    6.9351    0.0000 C   0  0
   22.9226    5.7041    0.0000 C   0  0
   23.6334    6.1144    0.0000 C   0  0
   20.0423    7.2397    0.0000 P   0  0
   19.6803    6.6122    0.0000 O   0  5
   20.0423    7.9880    0.0000 O   0  0
   16.4545    5.8217    0.0000 C   0  0
   16.4545    5.0000    0.0000 O   0  0
   15.7440    6.2322    0.0000 C   0  0
   15.0273    5.8215    0.0000 C   0  0
   14.3111    6.2323    0.0000 C   0  0
   13.5949    5.8215    0.0000 C   0  0
   12.8786    6.2323    0.0000 C   0  0
   12.1624    5.8215    0.0000 C   0  0
   11.4462    6.2323    0.0000 C   0  0
   10.7299    5.8215    0.0000 C   0  0
   10.0137    6.2323    0.0000 C   0  0
    9.2974    5.8215    0.0000 C   0  0
    8.5812    6.2323    0.0000 C   0  0
    7.8650    5.8215    0.0000 C   0  0
    7.1487    6.2323    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7162    6.2323    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0515    7.3624    0.0000 C   0  0
   13.3352    6.9525    0.0000 C   0  0
   12.6190    7.3624    0.0000 C   0  0
   11.9028    6.9525    0.0000 C   0  0
   11.1865    7.3624    0.0000 C   0  0
   10.4703    6.9525    0.0000 C   0  0
    9.7540    7.3624    0.0000 C   0  0
    9.0378    6.9525    0.0000 C   0  0
    8.3216    7.3624    0.0000 C   0  0
    7.6053    6.9525    0.0000 C   0  0
    6.8891    7.3624    0.0000 C   0  0
    6.1728    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010487

> <Synonyms>
LMGP01010487

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010487

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25426

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3256    6.9522    0.0000 C   0  0
   17.6150    7.3613    0.0000 C   0  0
   16.9043    6.9522    0.0000 O   0  0
   16.1938    7.3613    0.0000 C   0  0
   16.1938    8.1826    0.0000 O   0  0
   17.9149    6.2417    0.0000 O   0  0
   15.4833    6.9522    0.0000 C   0  0
   19.0364    7.3626    0.0000 C   0  0
   19.7470    6.9522    0.0000 O   0  0
   21.5063    6.9351    0.0000 O   0  0
   22.2170    6.5248    0.0000 C   0  0
   22.9277    6.9351    0.0000 C   0  0
   23.6384    6.5248    0.0000 N   0  3
   24.3492    6.9351    0.0000 C   0  0
   23.6384    5.7041    0.0000 C   0  0
   24.3492    6.1144    0.0000 C   0  0
   20.7582    7.2397    0.0000 P   0  0
   20.3962    6.6122    0.0000 O   0  5
   20.7582    7.9880    0.0000 O   0  0
   17.1705    5.8217    0.0000 C   0  0
   17.1705    5.0000    0.0000 O   0  0
   16.4599    6.2322    0.0000 C   0  0
   15.7433    5.8215    0.0000 C   0  0
   15.0271    6.2323    0.0000 C   0  0
   14.3108    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4460    5.8215    0.0000 C   0  0
   10.7298    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7674    7.3624    0.0000 C   0  0
   14.0512    6.9525    0.0000 C   0  0
   13.3351    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9026    7.3624    0.0000 C   0  0
   11.1864    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3624    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010489

> <Synonyms>
LMGP01010489

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010489

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25427

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3256    6.9522    0.0000 C   0  0
   17.6150    7.3613    0.0000 C   0  0
   16.9043    6.9522    0.0000 O   0  0
   16.1938    7.3613    0.0000 C   0  0
   16.1938    8.1826    0.0000 O   0  0
   17.9149    6.2417    0.0000 O   0  0
   15.4833    6.9522    0.0000 C   0  0
   19.0364    7.3626    0.0000 C   0  0
   19.7470    6.9522    0.0000 O   0  0
   21.5063    6.9351    0.0000 O   0  0
   22.2170    6.5248    0.0000 C   0  0
   22.9277    6.9351    0.0000 C   0  0
   23.6384    6.5248    0.0000 N   0  3
   24.3492    6.9351    0.0000 C   0  0
   23.6384    5.7041    0.0000 C   0  0
   24.3492    6.1144    0.0000 C   0  0
   20.7582    7.2397    0.0000 P   0  0
   20.3962    6.6122    0.0000 O   0  5
   20.7582    7.9880    0.0000 O   0  0
   17.1705    5.8217    0.0000 C   0  0
   17.1705    5.0000    0.0000 O   0  0
   16.4599    6.2322    0.0000 C   0  0
   15.7433    5.8215    0.0000 C   0  0
   15.0271    6.2323    0.0000 C   0  0
   14.3108    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4460    5.8215    0.0000 C   0  0
   10.7298    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7674    7.3624    0.0000 C   0  0
   14.0512    6.9525    0.0000 C   0  0
   13.3351    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9026    7.3624    0.0000 C   0  0
   11.1864    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3624    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010491

> <Synonyms>
LMGP01010491

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010491

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25428

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3614    6.9574    0.0000 C   0  0
   17.6489    7.3675    0.0000 C   0  0
   16.9363    6.9574    0.0000 O   0  0
   16.2239    7.3675    0.0000 C   0  0
   16.2239    8.1911    0.0000 O   0  0
   17.9495    6.2450    0.0000 O   0  0
   15.5114    6.9574    0.0000 C   0  0
   19.0740    7.3688    0.0000 C   0  0
   19.7865    6.9574    0.0000 O   0  0
   21.5506    6.9403    0.0000 O   0  0
   22.2631    6.5288    0.0000 C   0  0
   22.9759    6.9403    0.0000 C   0  0
   23.6884    6.5288    0.0000 N   0  3
   24.4010    6.9403    0.0000 C   0  0
   23.6884    5.7060    0.0000 C   0  0
   24.4010    6.1174    0.0000 C   0  0
   20.8004    7.2457    0.0000 P   0  0
   20.4375    6.6165    0.0000 O   0  5
   20.8004    7.9959    0.0000 O   0  0
   17.2032    5.8239    0.0000 C   0  0
   17.2032    5.0000    0.0000 O   0  0
   16.4907    6.2355    0.0000 C   0  0
   15.7722    5.8237    0.0000 C   0  0
   15.0540    6.2356    0.0000 C   0  0
   14.3358    5.8237    0.0000 C   0  0
   13.6177    6.2356    0.0000 C   0  0
   12.8996    5.8237    0.0000 C   0  0
   12.1814    6.2356    0.0000 C   0  0
   11.4633    5.8237    0.0000 C   0  0
   10.7452    5.8237    0.0000 C   0  0
   10.0270    6.2356    0.0000 C   0  0
    9.3089    5.8237    0.0000 C   0  0
    8.5908    6.2356    0.0000 C   0  0
    7.8725    5.8237    0.0000 C   0  0
    7.1544    6.2356    0.0000 C   0  0
    6.4363    5.8237    0.0000 C   0  0
    5.7181    6.2356    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   14.7936    7.3686    0.0000 C   0  0
   14.0755    6.9577    0.0000 C   0  0
   13.3574    7.3686    0.0000 C   0  0
   12.6392    6.9577    0.0000 C   0  0
   11.9211    7.3686    0.0000 C   0  0
   11.2030    6.9577    0.0000 C   0  0
   10.4848    7.3686    0.0000 C   0  0
    9.7667    6.9577    0.0000 C   0  0
    9.0486    7.3686    0.0000 C   0  0
    8.3303    6.9577    0.0000 C   0  0
    7.6122    7.3686    0.0000 C   0  0
    6.8941    6.9577    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010493

> <Synonyms>
LMGP01010493

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010493

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25429

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3967    6.9626    0.0000 C   0  0  1  0  0  0
   17.6823    7.3739    0.0000 C   0  0
   16.9678    6.9626    0.0000 O   0  0
   16.2536    7.3739    0.0000 C   0  0
   16.2536    8.1996    0.0000 O   0  0
   17.9838    6.2483    0.0000 O   0  0
   15.5392    6.9626    0.0000 C   0  0
   19.1112    7.3752    0.0000 C   0  0
   19.8257    6.9626    0.0000 O   0  0
   21.5943    6.9454    0.0000 O   0  0
   22.3088    6.5329    0.0000 C   0  0
   23.0233    6.9454    0.0000 C   0  0
   23.7378    6.5329    0.0000 N   0  3
   24.4523    6.9454    0.0000 C   0  0
   23.7378    5.7078    0.0000 C   0  0
   24.4523    6.1204    0.0000 C   0  0
   20.8423    7.2517    0.0000 P   0  0
   20.4783    6.6208    0.0000 O   0  5
   20.8423    8.0039    0.0000 O   0  0
   17.2354    5.8261    0.0000 C   0  0
   17.2354    5.0000    0.0000 O   0  0
   16.5211    6.2388    0.0000 C   0  0
   15.8006    5.8259    0.0000 C   0  0
   15.0806    6.2389    0.0000 C   0  0
   14.3605    5.8259    0.0000 C   0  0
   13.6405    6.2389    0.0000 C   0  0
   12.9204    5.8259    0.0000 C   0  0
   12.2004    6.2389    0.0000 C   0  0
   11.4803    5.8259    0.0000 C   0  0
   10.7603    6.2389    0.0000 C   0  0
   10.0403    5.8259    0.0000 C   0  0
    9.3203    5.8259    0.0000 C   0  0
    8.6002    6.2389    0.0000 C   0  0
    7.8802    5.8259    0.0000 C   0  0
    7.1601    5.8259    0.0000 C   0  0
    6.4401    6.2389    0.0000 C   0  0
    5.7200    5.8259    0.0000 C   0  0
    5.0000    6.2389    0.0000 C   0  0
   14.8196    7.3750    0.0000 C   0  0
   14.0995    6.9629    0.0000 C   0  0
   13.3795    7.3750    0.0000 C   0  0
   12.6594    6.9629    0.0000 C   0  0
   11.9394    7.3750    0.0000 C   0  0
   11.2193    6.9629    0.0000 C   0  0
   10.4993    7.3750    0.0000 C   0  0
    9.7793    6.9629    0.0000 C   0  0
    9.0593    7.3750    0.0000 C   0  0
    8.3392    6.9629    0.0000 C   0  0
    7.6192    7.3750    0.0000 C   0  0
    6.8991    6.9629    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010494

> <Synonyms>
LMGP01010494

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010494

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCC

> <MMDid>
25430

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3256    6.9522    0.0000 C   0  0
   17.6150    7.3613    0.0000 C   0  0
   16.9043    6.9522    0.0000 O   0  0
   16.1938    7.3613    0.0000 C   0  0
   16.1938    8.1826    0.0000 O   0  0
   17.9149    6.2417    0.0000 O   0  0
   15.4833    6.9522    0.0000 C   0  0
   19.0364    7.3626    0.0000 C   0  0
   19.7470    6.9522    0.0000 O   0  0
   21.5063    6.9351    0.0000 O   0  0
   22.2170    6.5248    0.0000 C   0  0
   22.9277    6.9351    0.0000 C   0  0
   23.6384    6.5248    0.0000 N   0  3
   24.3492    6.9351    0.0000 C   0  0
   23.6384    5.7041    0.0000 C   0  0
   24.3492    6.1144    0.0000 C   0  0
   20.7582    7.2397    0.0000 P   0  0
   20.3962    6.6122    0.0000 O   0  5
   20.7582    7.9880    0.0000 O   0  0
   17.1705    5.8217    0.0000 C   0  0
   17.1705    5.0000    0.0000 O   0  0
   16.4599    6.2322    0.0000 C   0  0
   15.7433    5.8215    0.0000 C   0  0
   15.0271    6.2323    0.0000 C   0  0
   14.3108    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4460    5.8215    0.0000 C   0  0
   10.7298    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7674    7.3624    0.0000 C   0  0
   14.0512    6.9525    0.0000 C   0  0
   13.3351    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9026    7.3624    0.0000 C   0  0
   11.1864    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3624    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010495

> <Synonyms>
LMGP01010495

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010495

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25431

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.4328    6.9679    0.0000 C   0  0
   17.7165    7.3802    0.0000 C   0  0
   17.0000    6.9679    0.0000 O   0  0
   16.2839    7.3802    0.0000 C   0  0
   16.2839    8.2082    0.0000 O   0  0
   18.0187    6.2516    0.0000 O   0  0
   15.5676    6.9679    0.0000 C   0  0
   19.1493    7.3815    0.0000 C   0  0
   19.8657    6.9679    0.0000 O   0  0
   21.6391    6.9506    0.0000 O   0  0
   22.3555    6.5370    0.0000 C   0  0
   23.0719    6.9506    0.0000 C   0  0
   23.7883    6.5370    0.0000 N   0  3
   24.5047    6.9506    0.0000 C   0  0
   23.7883    5.7097    0.0000 C   0  0
   24.5047    6.1234    0.0000 C   0  0
   20.8849    7.2577    0.0000 P   0  0
   20.5200    6.6251    0.0000 O   0  5
   20.8849    8.0119    0.0000 O   0  0
   17.2683    5.8283    0.0000 C   0  0
   17.2683    5.0000    0.0000 O   0  0
   16.5521    6.2421    0.0000 C   0  0
   15.8297    5.8281    0.0000 C   0  0
   15.1077    6.2422    0.0000 C   0  0
   14.3858    5.8281    0.0000 C   0  0
   13.6638    6.2422    0.0000 C   0  0
   12.9418    5.8281    0.0000 C   0  0
   12.2198    6.2422    0.0000 C   0  0
   11.4979    5.8281    0.0000 C   0  0
   10.7759    5.8281    0.0000 C   0  0
   10.0539    6.2422    0.0000 C   0  0
    9.3318    5.8281    0.0000 C   0  0
    8.6099    5.8281    0.0000 C   0  0
    7.8879    6.2422    0.0000 C   0  0
    7.1659    5.8281    0.0000 C   0  0
    6.4439    5.8281    0.0000 C   0  0
    5.7220    6.2422    0.0000 C   0  0
    5.0000    5.8281    0.0000 C   0  0
   14.8460    7.3813    0.0000 C   0  0
   14.1241    6.9682    0.0000 C   0  0
   13.4021    7.3813    0.0000 C   0  0
   12.6801    6.9682    0.0000 C   0  0
   11.9581    7.3813    0.0000 C   0  0
   11.2362    6.9682    0.0000 C   0  0
   10.5142    7.3813    0.0000 C   0  0
    9.7922    6.9682    0.0000 C   0  0
    9.0701    7.3813    0.0000 C   0  0
    8.3482    6.9682    0.0000 C   0  0
    7.6262    7.3813    0.0000 C   0  0
    6.9042    6.9682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010498

> <Synonyms>
LMGP01010498

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010498

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25432

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3256    6.9522    0.0000 C   0  0  1  0  0  0
   17.6150    7.3613    0.0000 C   0  0
   16.9043    6.9522    0.0000 O   0  0
   16.1938    7.3613    0.0000 C   0  0
   16.1938    8.1826    0.0000 O   0  0
   17.9149    6.2417    0.0000 O   0  0
   15.4833    6.9522    0.0000 C   0  0
   19.0364    7.3626    0.0000 C   0  0
   19.7470    6.9522    0.0000 O   0  0
   21.5063    6.9351    0.0000 O   0  0
   22.2170    6.5248    0.0000 C   0  0
   22.9277    6.9351    0.0000 C   0  0
   23.6384    6.5248    0.0000 N   0  3
   24.3492    6.9351    0.0000 C   0  0
   23.6384    5.7041    0.0000 C   0  0
   24.3492    6.1144    0.0000 C   0  0
   20.7582    7.2397    0.0000 P   0  0
   20.3962    6.6122    0.0000 O   0  5
   20.7582    7.9880    0.0000 O   0  0
   17.1705    5.8217    0.0000 C   0  0
   17.1705    5.0000    0.0000 O   0  0
   16.4599    6.2322    0.0000 C   0  0
   15.7433    5.8215    0.0000 C   0  0
   15.0271    6.2323    0.0000 C   0  0
   14.3108    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4460    5.8215    0.0000 C   0  0
   10.7298    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7674    7.3624    0.0000 C   0  0
   14.0512    6.9525    0.0000 C   0  0
   13.3351    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9026    7.3624    0.0000 C   0  0
   11.1864    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3624    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010500

> <Synonyms>
LMGP01010500

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010500

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25433

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3256    6.9522    0.0000 C   0  0
   17.6150    7.3613    0.0000 C   0  0
   16.9043    6.9522    0.0000 O   0  0
   16.1938    7.3613    0.0000 C   0  0
   16.1938    8.1826    0.0000 O   0  0
   17.9149    6.2417    0.0000 O   0  0
   15.4833    6.9522    0.0000 C   0  0
   19.0364    7.3626    0.0000 C   0  0
   19.7470    6.9522    0.0000 O   0  0
   21.5063    6.9351    0.0000 O   0  0
   22.2170    6.5248    0.0000 C   0  0
   22.9277    6.9351    0.0000 C   0  0
   23.6384    6.5248    0.0000 N   0  3
   24.3492    6.9351    0.0000 C   0  0
   23.6384    5.7041    0.0000 C   0  0
   24.3492    6.1144    0.0000 C   0  0
   20.7582    7.2397    0.0000 P   0  0
   20.3962    6.6122    0.0000 O   0  5
   20.7582    7.9880    0.0000 O   0  0
   17.1705    5.8217    0.0000 C   0  0
   17.1705    5.0000    0.0000 O   0  0
   16.4599    6.2322    0.0000 C   0  0
   15.7433    5.8215    0.0000 C   0  0
   15.0271    6.2323    0.0000 C   0  0
   14.3108    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4460    5.8215    0.0000 C   0  0
   10.7298    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7674    7.3624    0.0000 C   0  0
   14.0512    6.9525    0.0000 C   0  0
   13.3351    7.3624    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9026    7.3624    0.0000 C   0  0
   11.1864    6.9525    0.0000 C   0  0
   10.4702    7.3624    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3624    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3624    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010501

> <Synonyms>
LMGP01010501

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010501

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25434

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3967    6.9626    0.0000 C   0  0
   17.6823    7.3739    0.0000 C   0  0
   16.9678    6.9626    0.0000 O   0  0
   16.2536    7.3739    0.0000 C   0  0
   16.2536    8.1996    0.0000 O   0  0
   17.9838    6.2483    0.0000 O   0  0
   15.5392    6.9626    0.0000 C   0  0
   19.1112    7.3752    0.0000 C   0  0
   19.8257    6.9626    0.0000 O   0  0
   21.5944    6.9454    0.0000 O   0  0
   22.3088    6.5329    0.0000 C   0  0
   23.0233    6.9454    0.0000 C   0  0
   23.7378    6.5329    0.0000 N   0  3
   24.4523    6.9454    0.0000 C   0  0
   23.7378    5.7078    0.0000 C   0  0
   24.4523    6.1204    0.0000 C   0  0
   20.8423    7.2517    0.0000 P   0  0
   20.4783    6.6208    0.0000 O   0  5
   20.8423    8.0039    0.0000 O   0  0
   17.2354    5.8261    0.0000 C   0  0
   17.2354    5.0000    0.0000 O   0  0
   16.5211    6.2388    0.0000 C   0  0
   15.8006    5.8259    0.0000 C   0  0
   15.0806    6.2389    0.0000 C   0  0
   14.3605    5.8259    0.0000 C   0  0
   13.6405    6.2389    0.0000 C   0  0
   12.9204    5.8259    0.0000 C   0  0
   12.2004    6.2389    0.0000 C   0  0
   11.4803    5.8259    0.0000 C   0  0
   10.7603    5.8259    0.0000 C   0  0
   10.0403    6.2389    0.0000 C   0  0
    9.3203    5.8259    0.0000 C   0  0
    8.6002    6.2389    0.0000 C   0  0
    7.8802    5.8259    0.0000 C   0  0
    7.1601    6.2389    0.0000 C   0  0
    6.4401    6.2389    0.0000 C   0  0
    5.7200    5.8259    0.0000 C   0  0
    5.0000    6.2389    0.0000 C   0  0
   14.8196    7.3750    0.0000 C   0  0
   14.0995    6.9629    0.0000 C   0  0
   13.3795    7.3750    0.0000 C   0  0
   12.6594    6.9629    0.0000 C   0  0
   11.9394    7.3750    0.0000 C   0  0
   11.2193    6.9629    0.0000 C   0  0
   10.4994    7.3750    0.0000 C   0  0
    9.7793    6.9629    0.0000 C   0  0
    9.0593    7.3750    0.0000 C   0  0
    8.3392    6.9629    0.0000 C   0  0
    7.6192    7.3750    0.0000 C   0  0
    6.8991    6.9629    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010502

> <Synonyms>
LMGP01010502

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010502

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C=C/C=C\CC

> <MMDid>
25435

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010503

> <Synonyms>
LMGP01010503

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010503

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25436

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   16.4414    6.9530    0.0000 C   0  0  1  0  0  0
   15.7305    7.3622    0.0000 C   0  0
   15.0195    6.9530    0.0000 O   0  0
   14.3087    7.3622    0.0000 C   0  0
   14.3087    8.1839    0.0000 O   0  0
   16.0305    6.2422    0.0000 O   0  0
   13.5978    6.9530    0.0000 C   0  0
   17.1524    7.3635    0.0000 C   0  0
   17.8634    6.9530    0.0000 O   0  0
   19.6234    6.9359    0.0000 O   0  0
   20.3344    6.5254    0.0000 C   0  0
   21.0454    6.9359    0.0000 C   0  0
   21.7563    6.5254    0.0000 N   0  3
   22.4674    6.9359    0.0000 C   0  0
   21.7563    5.7044    0.0000 C   0  0
   22.4674    6.1149    0.0000 C   0  0
   18.8749    7.2406    0.0000 P   0  0
   18.5128    6.6129    0.0000 O   0  5
   18.8749    7.9892    0.0000 O   0  0
   15.2858    5.8220    0.0000 C   0  0
   15.2858    5.0000    0.0000 O   0  0
   14.5750    6.2327    0.0000 C   0  0
   12.8817    7.3633    0.0000 C   0  0
   12.1652    6.9533    0.0000 C   0  0
   11.4487    7.3633    0.0000 C   0  0
   10.7321    6.9533    0.0000 C   0  0
   10.0156    7.3633    0.0000 C   0  0
    9.2991    6.9533    0.0000 C   0  0
    8.5826    7.3633    0.0000 C   0  0
    7.8661    6.9533    0.0000 C   0  0
    7.1496    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010504

> <Synonyms>
LMGP01010504

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010504

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25437

> <Molecular_Formula>
C24H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.311756

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010507

> <Synonyms>
LMGP01010507

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010507

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25438

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010509

> <Synonyms>
LMGP01010509

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010509

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25439

> <Molecular_Formula>
C42H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
    8.7564    6.8165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010510

> <Synonyms>
LMGP01010510

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010510

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25440

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010513

> <Synonyms>
LMGP01010513

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010513

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25441

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010514

> <Synonyms>
LMGP01010514

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010514

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25442

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010517

> <Synonyms>
LMGP01010517

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010517

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25443

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010518

> <Synonyms>
LMGP01010518

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010518

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25444

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   16.4396    6.9527    0.0000 C   0  0
   15.7288    7.3619    0.0000 C   0  0
   15.0179    6.9527    0.0000 O   0  0
   14.3072    7.3619    0.0000 C   0  0
   14.3072    8.1835    0.0000 O   0  0
   16.0287    6.2420    0.0000 O   0  0
   13.5966    6.9527    0.0000 C   0  0
   17.1505    7.3632    0.0000 C   0  0
   17.8614    6.9527    0.0000 O   0  0
   19.6212    6.9356    0.0000 O   0  0
   20.3320    6.5252    0.0000 C   0  0
   21.0429    6.9356    0.0000 C   0  0
   21.7538    6.5252    0.0000 N   0  3
   22.4647    6.9356    0.0000 C   0  0
   21.7538    5.7043    0.0000 C   0  0
   22.4647    6.1147    0.0000 C   0  0
   18.8728    7.2403    0.0000 P   0  0
   18.5107    6.6126    0.0000 O   0  5
   18.8728    7.9887    0.0000 O   0  0
   15.2842    5.8219    0.0000 C   0  0
   15.2842    5.0000    0.0000 O   0  0
   14.5734    6.2325    0.0000 C   0  0
   13.8567    5.8217    0.0000 C   0  0
   13.1403    6.2326    0.0000 C   0  0
   12.4239    5.8217    0.0000 C   0  0
   11.7074    6.2326    0.0000 C   0  0
   12.8806    7.3630    0.0000 C   0  0
   12.1642    6.9530    0.0000 C   0  0
   11.4477    7.3630    0.0000 C   0  0
   10.7313    6.9530    0.0000 C   0  0
   10.0149    7.3630    0.0000 C   0  0
    9.2985    6.9530    0.0000 C   0  0
    8.5821    7.3630    0.0000 C   0  0
    7.8657    6.9530    0.0000 C   0  0
    7.1492    7.3630    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010519

> <Synonyms>
LMGP01010519

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010519

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
25445

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   16.4388    6.9526    0.0000 C   0  0
   15.7281    7.3617    0.0000 C   0  0
   15.0172    6.9526    0.0000 O   0  0
   14.3066    7.3617    0.0000 C   0  0
   14.3066    8.1832    0.0000 O   0  0
   16.0279    6.2419    0.0000 O   0  0
   13.5959    6.9526    0.0000 C   0  0
   17.1496    7.3630    0.0000 C   0  0
   17.8604    6.9526    0.0000 O   0  0
   19.6201    6.9355    0.0000 O   0  0
   20.3309    6.5250    0.0000 C   0  0
   21.0418    6.9355    0.0000 C   0  0
   21.7525    6.5250    0.0000 N   0  3
   22.4634    6.9355    0.0000 C   0  0
   21.7525    5.7042    0.0000 C   0  0
   22.4634    6.1146    0.0000 C   0  0
   18.8718    7.2401    0.0000 P   0  0
   18.5097    6.6125    0.0000 O   0  5
   18.8718    7.9885    0.0000 O   0  0
   15.2834    5.8218    0.0000 C   0  0
   15.2834    5.0000    0.0000 O   0  0
   14.5727    6.2324    0.0000 C   0  0
   13.8560    5.8216    0.0000 C   0  0
   13.1396    6.2325    0.0000 C   0  0
   12.4233    5.8216    0.0000 C   0  0
   11.7069    6.2325    0.0000 C   0  0
   10.9905    5.8216    0.0000 C   0  0
   10.2742    6.2325    0.0000 C   0  0
    9.5578    5.8216    0.0000 C   0  0
   12.8799    7.3628    0.0000 C   0  0
   12.1636    6.9529    0.0000 C   0  0
   11.4472    7.3628    0.0000 C   0  0
   10.7309    6.9529    0.0000 C   0  0
   10.0145    7.3628    0.0000 C   0  0
    9.2982    6.9529    0.0000 C   0  0
    8.5818    7.3628    0.0000 C   0  0
    7.8654    6.9529    0.0000 C   0  0
    7.1491    7.3628    0.0000 C   0  0
    6.4327    6.9529    0.0000 C   0  0
    5.7164    7.3628    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010520

> <Synonyms>
LMGP01010520

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010520

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25446

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.4376    6.9524    0.0000 C   0  0  1  0  0  0
   15.7270    7.3614    0.0000 C   0  0
   15.0162    6.9524    0.0000 O   0  0
   14.3057    7.3614    0.0000 C   0  0
   14.3057    8.1829    0.0000 O   0  0
   16.0268    6.2417    0.0000 O   0  0
   13.5949    6.9524    0.0000 C   0  0
   17.1484    7.3627    0.0000 C   0  0
   17.8591    6.9524    0.0000 O   0  0
   19.6186    6.9352    0.0000 O   0  0
   20.3293    6.5249    0.0000 C   0  0
   21.0401    6.9352    0.0000 C   0  0
   21.7508    6.5249    0.0000 N   0  3
   22.4616    6.9352    0.0000 C   0  0
   21.7508    5.7041    0.0000 C   0  0
   22.4616    6.1145    0.0000 C   0  0
   18.8703    7.2399    0.0000 P   0  0
   18.5083    6.6123    0.0000 O   0  5
   18.8703    7.9882    0.0000 O   0  0
   15.2824    5.8217    0.0000 C   0  0
   15.2824    5.0000    0.0000 O   0  0
   14.5718    6.2323    0.0000 C   0  0
   13.8551    5.8215    0.0000 C   0  0
   13.1387    6.2324    0.0000 C   0  0
   12.4224    5.8215    0.0000 C   0  0
   11.7062    6.2324    0.0000 C   0  0
   10.9899    5.8215    0.0000 C   0  0
   10.2736    6.2324    0.0000 C   0  0
    9.5573    5.8215    0.0000 C   0  0
    8.8410    6.2324    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4085    6.2324    0.0000 C   0  0
    6.6922    5.8215    0.0000 C   0  0
    5.9759    6.2324    0.0000 C   0  0
   12.8791    7.3625    0.0000 C   0  0
   12.1628    6.9527    0.0000 C   0  0
   11.4465    7.3625    0.0000 C   0  0
   10.7302    6.9527    0.0000 C   0  0
   10.0140    7.3625    0.0000 C   0  0
    9.2977    6.9527    0.0000 C   0  0
    8.5814    7.3625    0.0000 C   0  0
    7.8651    6.9527    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010521

> <Synonyms>
LMGP01010521

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010521

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCC

> <MMDid>
25447

> <Molecular_Formula>
C36H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.468256

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.4376    6.9524    0.0000 C   0  0
   15.7270    7.3614    0.0000 C   0  0
   15.0162    6.9524    0.0000 O   0  0
   14.3057    7.3614    0.0000 C   0  0
   14.3057    8.1829    0.0000 O   0  0
   16.0268    6.2417    0.0000 O   0  0
   13.5949    6.9524    0.0000 C   0  0
   17.1484    7.3627    0.0000 C   0  0
   17.8591    6.9524    0.0000 O   0  0
   19.6186    6.9352    0.0000 O   0  0
   20.3293    6.5249    0.0000 C   0  0
   21.0401    6.9352    0.0000 C   0  0
   21.7508    6.5249    0.0000 N   0  3
   22.4616    6.9352    0.0000 C   0  0
   21.7508    5.7041    0.0000 C   0  0
   22.4616    6.1145    0.0000 C   0  0
   18.8703    7.2399    0.0000 P   0  0
   18.5083    6.6123    0.0000 O   0  5
   18.8703    7.9882    0.0000 O   0  0
   15.2824    5.8217    0.0000 C   0  0
   15.2824    5.0000    0.0000 O   0  0
   14.5718    6.2323    0.0000 C   0  0
   13.8551    5.8215    0.0000 C   0  0
   13.1387    6.2324    0.0000 C   0  0
   12.4224    5.8215    0.0000 C   0  0
   11.7062    6.2324    0.0000 C   0  0
   10.9899    5.8215    0.0000 C   0  0
   10.2736    6.2324    0.0000 C   0  0
    9.5573    5.8215    0.0000 C   0  0
    8.8410    6.2324    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4085    6.2324    0.0000 C   0  0
    6.6922    5.8215    0.0000 C   0  0
    5.9759    6.2324    0.0000 C   0  0
   12.8791    7.3625    0.0000 C   0  0
   12.1628    6.9527    0.0000 C   0  0
   11.4465    7.3625    0.0000 C   0  0
   10.7302    6.9527    0.0000 C   0  0
   10.0140    7.3625    0.0000 C   0  0
    9.2977    6.9527    0.0000 C   0  0
    8.5814    7.3625    0.0000 C   0  0
    7.8651    6.9527    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010522

> <Synonyms>
LMGP01010522

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010522

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCC

> <MMDid>
25448

> <Molecular_Formula>
C36H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.468256

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.5038    6.9637    0.0000 C   0  0
   15.7891    7.3751    0.0000 C   0  0
   15.0742    6.9637    0.0000 O   0  0
   14.3595    7.3751    0.0000 C   0  0
   14.3595    8.2013    0.0000 O   0  0
   16.0907    6.2489    0.0000 O   0  0
   13.6448    6.9637    0.0000 C   0  0
   17.2188    7.3764    0.0000 C   0  0
   17.9336    6.9637    0.0000 O   0  0
   19.7033    6.9465    0.0000 O   0  0
   20.4181    6.5337    0.0000 C   0  0
   21.1330    6.9465    0.0000 C   0  0
   21.8479    6.5337    0.0000 N   0  3
   22.5628    6.9465    0.0000 C   0  0
   21.8479    5.7082    0.0000 C   0  0
   22.5628    6.1210    0.0000 C   0  0
   18.9507    7.2528    0.0000 P   0  0
   18.5866    6.6217    0.0000 O   0  5
   18.9507    8.0055    0.0000 O   0  0
   15.3419    5.8265    0.0000 C   0  0
   15.3419    5.0000    0.0000 O   0  0
   14.6272    6.2394    0.0000 C   0  0
   13.9064    5.8263    0.0000 C   0  0
   13.1859    6.2395    0.0000 C   0  0
   12.4655    5.8263    0.0000 C   0  0
   11.7451    6.2395    0.0000 C   0  0
   11.0247    5.8263    0.0000 C   0  0
   10.3042    6.2395    0.0000 C   0  0
    9.5838    5.8263    0.0000 C   0  0
    8.8634    5.8263    0.0000 C   0  0
    8.1429    6.2395    0.0000 C   0  0
    7.4224    5.8263    0.0000 C   0  0
    6.7020    6.2395    0.0000 C   0  0
    5.9816    5.8263    0.0000 C   0  0
   12.9248    7.3762    0.0000 C   0  0
   12.2044    6.9640    0.0000 C   0  0
   11.4839    7.3762    0.0000 C   0  0
   10.7635    6.9640    0.0000 C   0  0
   10.0431    7.3762    0.0000 C   0  0
    9.3227    6.9640    0.0000 C   0  0
    8.6021    7.3762    0.0000 C   0  0
    7.8817    7.3762    0.0000 C   0  0
    7.1613    6.9640    0.0000 C   0  0
    6.4409    7.3762    0.0000 C   0  0
    5.7204    6.9640    0.0000 C   0  0
    5.0000    7.3762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010524

> <Synonyms>
LMGP01010524

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010524

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
25449

> <Molecular_Formula>
C36H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.468256

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   17.1547    6.9525    0.0000 C   0  0
   16.4440    7.3616    0.0000 C   0  0
   15.7332    6.9525    0.0000 O   0  0
   15.0226    7.3616    0.0000 C   0  0
   15.0226    8.1831    0.0000 O   0  0
   16.7439    6.2418    0.0000 O   0  0
   14.3119    6.9525    0.0000 C   0  0
   17.8656    7.3629    0.0000 C   0  0
   18.5763    6.9525    0.0000 O   0  0
   20.3359    6.9354    0.0000 O   0  0
   21.0466    6.5250    0.0000 C   0  0
   21.7574    6.9354    0.0000 C   0  0
   22.4682    6.5250    0.0000 N   0  3
   23.1791    6.9354    0.0000 C   0  0
   22.4682    5.7042    0.0000 C   0  0
   23.1791    6.1146    0.0000 C   0  0
   19.5877    7.2400    0.0000 P   0  0
   19.2256    6.6124    0.0000 O   0  5
   19.5877    7.9884    0.0000 O   0  0
   15.9994    5.8218    0.0000 C   0  0
   15.9994    5.0000    0.0000 O   0  0
   15.2887    6.2324    0.0000 C   0  0
   14.5720    5.8216    0.0000 C   0  0
   13.8557    6.2325    0.0000 C   0  0
   13.1393    5.8216    0.0000 C   0  0
   12.4230    6.2325    0.0000 C   0  0
   11.7067    5.8216    0.0000 C   0  0
   10.9903    6.2325    0.0000 C   0  0
   10.2740    5.8216    0.0000 C   0  0
    9.5577    6.2325    0.0000 C   0  0
   13.5960    7.3627    0.0000 C   0  0
   12.8797    6.9528    0.0000 C   0  0
   12.1633    7.3627    0.0000 C   0  0
   11.4470    6.9528    0.0000 C   0  0
   10.7307    7.3627    0.0000 C   0  0
   10.0143    6.9528    0.0000 C   0  0
    9.2980    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8653    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010525

> <Synonyms>
LMGP01010525

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010525

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25450

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   17.1544    6.9525    0.0000 C   0  0
   16.4438    7.3616    0.0000 C   0  0
   15.7329    6.9525    0.0000 O   0  0
   15.0224    7.3616    0.0000 C   0  0
   15.0224    8.1830    0.0000 O   0  0
   16.7436    6.2418    0.0000 O   0  0
   14.3117    6.9525    0.0000 C   0  0
   17.8653    7.3629    0.0000 C   0  0
   18.5760    6.9525    0.0000 O   0  0
   20.3355    6.9354    0.0000 O   0  0
   21.0462    6.5250    0.0000 C   0  0
   21.7571    6.9354    0.0000 C   0  0
   22.4678    6.5250    0.0000 N   0  3
   23.1787    6.9354    0.0000 C   0  0
   22.4678    5.7042    0.0000 C   0  0
   23.1787    6.1146    0.0000 C   0  0
   19.5872    7.2400    0.0000 P   0  0
   19.2253    6.6124    0.0000 O   0  5
   19.5872    7.9883    0.0000 O   0  0
   15.9992    5.8218    0.0000 C   0  0
   15.9992    5.0000    0.0000 O   0  0
   15.2885    6.2324    0.0000 C   0  0
   14.5718    5.8216    0.0000 C   0  0
   13.8555    6.2325    0.0000 C   0  0
   13.1392    5.8216    0.0000 C   0  0
   12.4228    6.2325    0.0000 C   0  0
   11.7065    5.8216    0.0000 C   0  0
   10.9902    6.2325    0.0000 C   0  0
   10.2739    5.8216    0.0000 C   0  0
    9.5576    6.2325    0.0000 C   0  0
    8.8413    5.8216    0.0000 C   0  0
   13.5958    7.3627    0.0000 C   0  0
   12.8795    6.9528    0.0000 C   0  0
   12.1632    7.3627    0.0000 C   0  0
   11.4469    6.9528    0.0000 C   0  0
   10.7305    7.3627    0.0000 C   0  0
   10.0142    6.9528    0.0000 C   0  0
    9.2979    7.3627    0.0000 C   0  0
    8.5816    6.9528    0.0000 C   0  0
    7.8653    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4326    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010526

> <Synonyms>
LMGP01010526

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010526

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25451

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.1543    6.9524    0.0000 C   0  0
   16.4436    7.3615    0.0000 C   0  0
   15.7328    6.9524    0.0000 O   0  0
   15.0223    7.3615    0.0000 C   0  0
   15.0223    8.1830    0.0000 O   0  0
   16.7435    6.2418    0.0000 O   0  0
   14.3116    6.9524    0.0000 C   0  0
   17.8651    7.3628    0.0000 C   0  0
   18.5758    6.9524    0.0000 O   0  0
   20.3353    6.9353    0.0000 O   0  0
   21.0461    6.5249    0.0000 C   0  0
   21.7569    6.9353    0.0000 C   0  0
   22.4676    6.5249    0.0000 N   0  3
   23.1785    6.9353    0.0000 C   0  0
   22.4676    5.7042    0.0000 C   0  0
   23.1785    6.1145    0.0000 C   0  0
   19.5871    7.2399    0.0000 P   0  0
   19.2251    6.6124    0.0000 O   0  5
   19.5871    7.9883    0.0000 O   0  0
   15.9990    5.8218    0.0000 C   0  0
   15.9990    5.0000    0.0000 O   0  0
   15.2884    6.2323    0.0000 C   0  0
   14.5717    5.8216    0.0000 C   0  0
   13.8554    6.2324    0.0000 C   0  0
   13.1391    5.8216    0.0000 C   0  0
   12.4228    6.2324    0.0000 C   0  0
   11.7065    5.8216    0.0000 C   0  0
   10.9901    6.2324    0.0000 C   0  0
   10.2738    5.8216    0.0000 C   0  0
    9.5575    6.2324    0.0000 C   0  0
    8.8412    5.8216    0.0000 C   0  0
    8.1249    6.2324    0.0000 C   0  0
   13.5957    7.3626    0.0000 C   0  0
   12.8794    6.9527    0.0000 C   0  0
   12.1631    7.3626    0.0000 C   0  0
   11.4467    6.9527    0.0000 C   0  0
   10.7304    7.3626    0.0000 C   0  0
   10.0141    6.9527    0.0000 C   0  0
    9.2978    7.3626    0.0000 C   0  0
    8.5815    6.9527    0.0000 C   0  0
    7.8652    7.3626    0.0000 C   0  0
    7.1489    6.9527    0.0000 C   0  0
    6.4326    7.3626    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010527

> <Synonyms>
LMGP01010527

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010527

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25452

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.1538    6.9524    0.0000 C   0  0  1  0  0  0
   16.4432    7.3615    0.0000 C   0  0
   15.7324    6.9524    0.0000 O   0  0
   15.0219    7.3615    0.0000 C   0  0
   15.0219    8.1829    0.0000 O   0  0
   16.7430    6.2418    0.0000 O   0  0
   14.3112    6.9524    0.0000 C   0  0
   17.8646    7.3628    0.0000 C   0  0
   18.5754    6.9524    0.0000 O   0  0
   20.3348    6.9353    0.0000 O   0  0
   21.0456    6.5249    0.0000 C   0  0
   21.7564    6.9353    0.0000 C   0  0
   22.4671    6.5249    0.0000 N   0  3
   23.1778    6.9353    0.0000 C   0  0
   22.4671    5.7042    0.0000 C   0  0
   23.1778    6.1145    0.0000 C   0  0
   19.5866    7.2399    0.0000 P   0  0
   19.2246    6.6123    0.0000 O   0  5
   19.5866    7.9882    0.0000 O   0  0
   15.9986    5.8217    0.0000 C   0  0
   15.9986    5.0000    0.0000 O   0  0
   15.2880    6.2323    0.0000 C   0  0
   14.5713    5.8215    0.0000 C   0  0
   13.8550    6.2324    0.0000 C   0  0
   13.1387    5.8215    0.0000 C   0  0
   12.4224    6.2324    0.0000 C   0  0
   11.7061    5.8215    0.0000 C   0  0
   10.9900    6.2324    0.0000 C   0  0
   10.2737    5.8215    0.0000 C   0  0
    9.5574    6.2324    0.0000 C   0  0
    8.8411    5.8215    0.0000 C   0  0
    8.1248    6.2324    0.0000 C   0  0
    7.4085    5.8215    0.0000 C   0  0
   13.5954    7.3626    0.0000 C   0  0
   12.8791    6.9527    0.0000 C   0  0
   12.1628    7.3626    0.0000 C   0  0
   11.4465    6.9527    0.0000 C   0  0
   10.7303    7.3626    0.0000 C   0  0
   10.0140    6.9527    0.0000 C   0  0
    9.2977    7.3626    0.0000 C   0  0
    8.5814    6.9527    0.0000 C   0  0
    7.8652    7.3626    0.0000 C   0  0
    7.1489    6.9527    0.0000 C   0  0
    6.4326    7.3626    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010528

> <Synonyms>
LMGP01010528

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010528

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25453

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.1536    6.9523    0.0000 C   0  0
   16.4430    7.3614    0.0000 C   0  0
   15.7322    6.9523    0.0000 O   0  0
   15.0217    7.3614    0.0000 C   0  0
   15.0217    8.1828    0.0000 O   0  0
   16.7428    6.2417    0.0000 O   0  0
   14.3111    6.9523    0.0000 C   0  0
   17.8644    7.3627    0.0000 C   0  0
   18.5751    6.9523    0.0000 O   0  0
   20.3344    6.9352    0.0000 O   0  0
   21.0451    6.5249    0.0000 C   0  0
   21.7559    6.9352    0.0000 C   0  0
   22.4666    6.5249    0.0000 N   0  3
   23.1774    6.9352    0.0000 C   0  0
   22.4666    5.7041    0.0000 C   0  0
   23.1774    6.1145    0.0000 C   0  0
   19.5862    7.2398    0.0000 P   0  0
   19.2243    6.6123    0.0000 O   0  5
   19.5862    7.9882    0.0000 O   0  0
   15.9984    5.8217    0.0000 C   0  0
   15.9984    5.0000    0.0000 O   0  0
   15.2878    6.2323    0.0000 C   0  0
   14.5711    5.8215    0.0000 C   0  0
   13.8548    6.2324    0.0000 C   0  0
   13.1386    5.8215    0.0000 C   0  0
   12.4223    6.2324    0.0000 C   0  0
   11.7060    5.8215    0.0000 C   0  0
   10.9897    6.2324    0.0000 C   0  0
   10.2735    5.8215    0.0000 C   0  0
    9.5573    6.2324    0.0000 C   0  0
    8.8410    5.8215    0.0000 C   0  0
    8.1247    6.2324    0.0000 C   0  0
    7.4085    5.8215    0.0000 C   0  0
    6.6922    6.2324    0.0000 C   0  0
   13.5952    7.3625    0.0000 C   0  0
   12.8789    6.9526    0.0000 C   0  0
   12.1626    7.3625    0.0000 C   0  0
   11.4464    6.9526    0.0000 C   0  0
   10.7301    7.3625    0.0000 C   0  0
   10.0138    6.9526    0.0000 C   0  0
    9.2976    7.3625    0.0000 C   0  0
    8.5814    6.9526    0.0000 C   0  0
    7.8651    7.3625    0.0000 C   0  0
    7.1488    6.9526    0.0000 C   0  0
    6.4325    7.3625    0.0000 C   0  0
    5.7163    6.9526    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010529

> <Synonyms>
LMGP01010529

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010529

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25454

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.1533    6.9523    0.0000 C   0  0
   16.4427    7.3614    0.0000 C   0  0
   15.7319    6.9523    0.0000 O   0  0
   15.0214    7.3614    0.0000 C   0  0
   15.0214    8.1827    0.0000 O   0  0
   16.7425    6.2417    0.0000 O   0  0
   14.3108    6.9523    0.0000 C   0  0
   17.8640    7.3627    0.0000 C   0  0
   18.5747    6.9523    0.0000 O   0  0
   20.3340    6.9352    0.0000 O   0  0
   21.0447    6.5248    0.0000 C   0  0
   21.7555    6.9352    0.0000 C   0  0
   22.4662    6.5248    0.0000 N   0  3
   23.1770    6.9352    0.0000 C   0  0
   22.4662    5.7041    0.0000 C   0  0
   23.1770    6.1145    0.0000 C   0  0
   19.5858    7.2398    0.0000 P   0  0
   19.2238    6.6123    0.0000 O   0  5
   19.5858    7.9880    0.0000 O   0  0
   15.9981    5.8217    0.0000 C   0  0
   15.9981    5.0000    0.0000 O   0  0
   15.2875    6.2323    0.0000 C   0  0
   14.5708    5.8215    0.0000 C   0  0
   13.8546    6.2324    0.0000 C   0  0
   13.1384    5.8215    0.0000 C   0  0
   12.4222    6.2324    0.0000 C   0  0
   11.7059    5.8215    0.0000 C   0  0
   10.9896    6.2324    0.0000 C   0  0
   10.2734    5.8215    0.0000 C   0  0
    9.5571    6.2324    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1246    6.2324    0.0000 C   0  0
    7.4084    5.8215    0.0000 C   0  0
    6.6922    6.2324    0.0000 C   0  0
    5.9759    5.8215    0.0000 C   0  0
   13.5949    7.3625    0.0000 C   0  0
   12.8788    6.9526    0.0000 C   0  0
   12.1625    7.3625    0.0000 C   0  0
   11.4462    6.9526    0.0000 C   0  0
   10.7300    7.3625    0.0000 C   0  0
   10.0137    6.9526    0.0000 C   0  0
    9.2975    7.3625    0.0000 C   0  0
    8.5812    6.9526    0.0000 C   0  0
    7.8649    7.3625    0.0000 C   0  0
    7.1488    6.9526    0.0000 C   0  0
    6.4325    7.3625    0.0000 C   0  0
    5.7163    6.9526    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010531

> <Synonyms>
LMGP01010531

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010531

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25455

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.1534    6.9523    0.0000 C   0  0
   16.4429    7.3613    0.0000 C   0  0
   15.7321    6.9523    0.0000 O   0  0
   15.0216    7.3613    0.0000 C   0  0
   15.0216    8.1828    0.0000 O   0  0
   16.7427    6.2417    0.0000 O   0  0
   14.3110    6.9523    0.0000 C   0  0
   17.8642    7.3626    0.0000 C   0  0
   18.5749    6.9523    0.0000 O   0  0
   20.3344    6.9352    0.0000 O   0  0
   21.0450    6.5248    0.0000 C   0  0
   21.7558    6.9352    0.0000 C   0  0
   22.4665    6.5248    0.0000 N   0  3
   23.1773    6.9352    0.0000 C   0  0
   22.4665    5.7041    0.0000 C   0  0
   23.1773    6.1145    0.0000 C   0  0
   19.5862    7.2398    0.0000 P   0  0
   19.2242    6.6123    0.0000 O   0  5
   19.5862    7.9881    0.0000 O   0  0
   15.9983    5.8217    0.0000 C   0  0
   15.9983    5.0000    0.0000 O   0  0
   15.2877    6.2322    0.0000 C   0  0
   14.5711    5.8215    0.0000 C   0  0
   13.8548    6.2323    0.0000 C   0  0
   13.1385    5.8215    0.0000 C   0  0
   12.4222    6.2323    0.0000 C   0  0
   11.7060    5.8215    0.0000 C   0  0
   10.9897    6.2323    0.0000 C   0  0
   10.2735    5.8215    0.0000 C   0  0
    9.5572    6.2323    0.0000 C   0  0
    8.8410    5.8215    0.0000 C   0  0
    8.1247    6.2323    0.0000 C   0  0
    7.4084    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
    5.9759    5.8215    0.0000 C   0  0
    5.2596    6.2323    0.0000 C   0  0
   13.5952    7.3624    0.0000 C   0  0
   12.8788    6.9526    0.0000 C   0  0
   12.1626    7.3624    0.0000 C   0  0
   11.4463    6.9526    0.0000 C   0  0
   10.7301    7.3624    0.0000 C   0  0
   10.0138    6.9526    0.0000 C   0  0
    9.2976    7.3624    0.0000 C   0  0
    8.5813    6.9526    0.0000 C   0  0
    7.8651    7.3624    0.0000 C   0  0
    7.1487    6.9526    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7162    6.9526    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010533

> <Synonyms>
LMGP01010533

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010533

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25456

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.1863    6.9576    0.0000 C   0  0
   16.4738    7.3677    0.0000 C   0  0
   15.7611    6.9576    0.0000 O   0  0
   15.0487    7.3677    0.0000 C   0  0
   15.0487    8.1914    0.0000 O   0  0
   16.7745    6.2451    0.0000 O   0  0
   14.3362    6.9576    0.0000 C   0  0
   17.8990    7.3690    0.0000 C   0  0
   18.6116    6.9576    0.0000 O   0  0
   20.3758    6.9404    0.0000 O   0  0
   21.0884    6.5290    0.0000 C   0  0
   21.8011    6.9404    0.0000 C   0  0
   22.5137    6.5290    0.0000 N   0  3
   23.2264    6.9404    0.0000 C   0  0
   22.5137    5.7060    0.0000 C   0  0
   23.2264    6.1175    0.0000 C   0  0
   19.6256    7.2458    0.0000 P   0  0
   19.2626    6.6166    0.0000 O   0  5
   19.6256    7.9962    0.0000 O   0  0
   16.0280    5.8239    0.0000 C   0  0
   16.0280    5.0000    0.0000 O   0  0
   15.3155    6.2356    0.0000 C   0  0
   14.5969    5.8237    0.0000 C   0  0
   13.8788    6.2357    0.0000 C   0  0
   13.1606    5.8237    0.0000 C   0  0
   12.4423    6.2357    0.0000 C   0  0
   11.7241    5.8237    0.0000 C   0  0
   11.0059    5.8237    0.0000 C   0  0
   10.2877    6.2357    0.0000 C   0  0
    9.5695    5.8237    0.0000 C   0  0
    8.8513    6.2357    0.0000 C   0  0
    8.1331    5.8237    0.0000 C   0  0
    7.4149    6.2357    0.0000 C   0  0
    6.6967    5.8237    0.0000 C   0  0
    5.9785    6.2357    0.0000 C   0  0
    5.2603    5.8237    0.0000 C   0  0
   13.6184    7.3688    0.0000 C   0  0
   12.9002    6.9579    0.0000 C   0  0
   12.1819    7.3688    0.0000 C   0  0
   11.4637    6.9579    0.0000 C   0  0
   10.7455    7.3688    0.0000 C   0  0
   10.0273    6.9579    0.0000 C   0  0
    9.3092    7.3688    0.0000 C   0  0
    8.5910    6.9579    0.0000 C   0  0
    7.8728    7.3688    0.0000 C   0  0
    7.1546    6.9579    0.0000 C   0  0
    6.4364    7.3688    0.0000 C   0  0
    5.7182    6.9579    0.0000 C   0  0
    5.0000    7.3688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010534

> <Synonyms>
LMGP01010534

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010534

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/CCCCCCCC

> <MMDid>
25457

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.1863    6.9576    0.0000 C   0  0
   16.4738    7.3677    0.0000 C   0  0
   15.7611    6.9576    0.0000 O   0  0
   15.0487    7.3677    0.0000 C   0  0
   15.0487    8.1914    0.0000 O   0  0
   16.7745    6.2451    0.0000 O   0  0
   14.3362    6.9576    0.0000 C   0  0
   17.8990    7.3690    0.0000 C   0  0
   18.6116    6.9576    0.0000 O   0  0
   20.3758    6.9404    0.0000 O   0  0
   21.0884    6.5290    0.0000 C   0  0
   21.8011    6.9404    0.0000 C   0  0
   22.5137    6.5290    0.0000 N   0  3
   23.2264    6.9404    0.0000 C   0  0
   22.5137    5.7060    0.0000 C   0  0
   23.2264    6.1175    0.0000 C   0  0
   19.6256    7.2458    0.0000 P   0  0
   19.2626    6.6166    0.0000 O   0  5
   19.6256    7.9962    0.0000 O   0  0
   16.0280    5.8239    0.0000 C   0  0
   16.0280    5.0000    0.0000 O   0  0
   15.3155    6.2356    0.0000 C   0  0
   14.5969    5.8237    0.0000 C   0  0
   13.8788    6.2357    0.0000 C   0  0
   13.1606    5.8237    0.0000 C   0  0
   12.4423    6.2357    0.0000 C   0  0
   11.7241    5.8237    0.0000 C   0  0
   11.0059    6.2357    0.0000 C   0  0
   10.2877    5.8237    0.0000 C   0  0
    9.5695    5.8237    0.0000 C   0  0
    8.8513    6.2357    0.0000 C   0  0
    8.1331    5.8237    0.0000 C   0  0
    7.4149    6.2357    0.0000 C   0  0
    6.6967    5.8237    0.0000 C   0  0
    5.9785    6.2357    0.0000 C   0  0
    5.2603    5.8237    0.0000 C   0  0
   13.6184    7.3688    0.0000 C   0  0
   12.9002    6.9579    0.0000 C   0  0
   12.1819    7.3688    0.0000 C   0  0
   11.4637    6.9579    0.0000 C   0  0
   10.7455    7.3688    0.0000 C   0  0
   10.0273    6.9579    0.0000 C   0  0
    9.3092    7.3688    0.0000 C   0  0
    8.5910    6.9579    0.0000 C   0  0
    7.8728    7.3688    0.0000 C   0  0
    7.1546    6.9579    0.0000 C   0  0
    6.4364    7.3688    0.0000 C   0  0
    5.7182    6.9579    0.0000 C   0  0
    5.0000    7.3688    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010536

> <Synonyms>
LMGP01010536

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010536

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
25458

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.6095    6.9522    0.0000 C   0  0  1  0  0  0
   16.8990    7.3613    0.0000 C   0  0
   16.1882    6.9522    0.0000 O   0  0
   15.4777    7.3613    0.0000 C   0  0
   15.4777    8.1827    0.0000 O   0  0
   17.1988    6.2417    0.0000 O   0  0
   14.7673    6.9522    0.0000 C   0  0
   18.3203    7.3626    0.0000 C   0  0
   19.0309    6.9522    0.0000 O   0  0
   20.7903    6.9351    0.0000 O   0  0
   21.5010    6.5248    0.0000 C   0  0
   22.2117    6.9351    0.0000 C   0  0
   22.9224    6.5248    0.0000 N   0  3
   23.6332    6.9351    0.0000 C   0  0
   22.9224    5.7041    0.0000 C   0  0
   23.6332    6.1144    0.0000 C   0  0
   20.0421    7.2397    0.0000 P   0  0
   19.6801    6.6122    0.0000 O   0  5
   20.0421    7.9880    0.0000 O   0  0
   16.4544    5.8217    0.0000 C   0  0
   16.4544    5.0000    0.0000 O   0  0
   15.7438    6.2322    0.0000 C   0  0
   15.0272    5.8215    0.0000 C   0  0
   14.3111    6.2323    0.0000 C   0  0
   13.5948    5.8215    0.0000 C   0  0
   12.8786    6.2323    0.0000 C   0  0
   12.1624    5.8215    0.0000 C   0  0
   11.4461    6.2323    0.0000 C   0  0
   10.7299    5.8215    0.0000 C   0  0
   10.0136    6.2323    0.0000 C   0  0
    9.2974    5.8215    0.0000 C   0  0
    8.5812    6.2323    0.0000 C   0  0
    7.8649    5.8215    0.0000 C   0  0
    7.1487    6.2323    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7162    6.2323    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0514    7.3624    0.0000 C   0  0
   13.3352    6.9525    0.0000 C   0  0
   12.6190    7.3624    0.0000 C   0  0
   11.9027    6.9525    0.0000 C   0  0
   11.1865    7.3624    0.0000 C   0  0
   10.4702    6.9525    0.0000 C   0  0
    9.7540    7.3624    0.0000 C   0  0
    9.0378    6.9525    0.0000 C   0  0
    8.3215    7.3624    0.0000 C   0  0
    7.6053    6.9525    0.0000 C   0  0
    6.8891    7.3624    0.0000 C   0  0
    6.1728    6.9525    0.0000 C   0  0
    5.4566    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010537

> <Synonyms>
LMGP01010537

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010537

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25459

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.6095    6.9522    0.0000 C   0  0
   16.8990    7.3613    0.0000 C   0  0
   16.1882    6.9522    0.0000 O   0  0
   15.4777    7.3613    0.0000 C   0  0
   15.4777    8.1827    0.0000 O   0  0
   17.1988    6.2417    0.0000 O   0  0
   14.7673    6.9522    0.0000 C   0  0
   18.3203    7.3626    0.0000 C   0  0
   19.0309    6.9522    0.0000 O   0  0
   20.7903    6.9351    0.0000 O   0  0
   21.5010    6.5248    0.0000 C   0  0
   22.2117    6.9351    0.0000 C   0  0
   22.9224    6.5248    0.0000 N   0  3
   23.6332    6.9351    0.0000 C   0  0
   22.9224    5.7041    0.0000 C   0  0
   23.6332    6.1144    0.0000 C   0  0
   20.0421    7.2397    0.0000 P   0  0
   19.6801    6.6122    0.0000 O   0  5
   20.0421    7.9880    0.0000 O   0  0
   16.4544    5.8217    0.0000 C   0  0
   16.4544    5.0000    0.0000 O   0  0
   15.7438    6.2322    0.0000 C   0  0
   15.0272    5.8215    0.0000 C   0  0
   14.3111    6.2323    0.0000 C   0  0
   13.5948    5.8215    0.0000 C   0  0
   12.8786    6.2323    0.0000 C   0  0
   12.1624    5.8215    0.0000 C   0  0
   11.4461    6.2323    0.0000 C   0  0
   10.7299    5.8215    0.0000 C   0  0
   10.0136    6.2323    0.0000 C   0  0
    9.2974    5.8215    0.0000 C   0  0
    8.5812    6.2323    0.0000 C   0  0
    7.8649    5.8215    0.0000 C   0  0
    7.1487    6.2323    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7162    6.2323    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0514    7.3624    0.0000 C   0  0
   13.3352    6.9525    0.0000 C   0  0
   12.6190    7.3624    0.0000 C   0  0
   11.9027    6.9525    0.0000 C   0  0
   11.1865    7.3624    0.0000 C   0  0
   10.4702    6.9525    0.0000 C   0  0
    9.7540    7.3624    0.0000 C   0  0
    9.0378    6.9525    0.0000 C   0  0
    8.3215    7.3624    0.0000 C   0  0
    7.6053    6.9525    0.0000 C   0  0
    6.8891    7.3624    0.0000 C   0  0
    6.1728    6.9525    0.0000 C   0  0
    5.4566    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010538

> <Synonyms>
LMGP01010538

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010538

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25460

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6153    7.3612    0.0000 C   0  0
   16.9045    6.9522    0.0000 O   0  0
   16.1941    7.3612    0.0000 C   0  0
   16.1941    8.1826    0.0000 O   0  0
   17.9151    6.2417    0.0000 O   0  0
   15.4835    6.9522    0.0000 C   0  0
   19.0366    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5066    6.9351    0.0000 O   0  0
   22.2173    6.5248    0.0000 C   0  0
   22.9281    6.9351    0.0000 C   0  0
   23.6387    6.5248    0.0000 N   0  3
   24.3495    6.9351    0.0000 C   0  0
   23.6387    5.7041    0.0000 C   0  0
   24.3495    6.1144    0.0000 C   0  0
   20.7584    7.2397    0.0000 P   0  0
   20.3964    6.6122    0.0000 O   0  5
   20.7584    7.9879    0.0000 O   0  0
   17.1707    5.8217    0.0000 C   0  0
   17.1707    5.0000    0.0000 O   0  0
   16.4602    6.2322    0.0000 C   0  0
   15.7435    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5948    6.2323    0.0000 C   0  0
   12.8786    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0137    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0514    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4703    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0378    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6053    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010540

> <Synonyms>
LMGP01010540

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010540

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25461

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3605    6.9573    0.0000 C   0  0
   17.6481    7.3674    0.0000 C   0  0
   16.9355    6.9573    0.0000 O   0  0
   16.2232    7.3674    0.0000 C   0  0
   16.2232    8.1909    0.0000 O   0  0
   17.9487    6.2449    0.0000 O   0  0
   15.5108    6.9573    0.0000 C   0  0
   19.0731    7.3687    0.0000 C   0  0
   19.7856    6.9573    0.0000 O   0  0
   21.5495    6.9401    0.0000 O   0  0
   22.2620    6.5287    0.0000 C   0  0
   22.9746    6.9401    0.0000 C   0  0
   23.6871    6.5287    0.0000 N   0  3
   24.3997    6.9401    0.0000 C   0  0
   23.6871    5.7059    0.0000 C   0  0
   24.3997    6.1173    0.0000 C   0  0
   20.7994    7.2455    0.0000 P   0  0
   20.4365    6.6164    0.0000 O   0  5
   20.7994    7.9957    0.0000 O   0  0
   17.2024    5.8238    0.0000 C   0  0
   17.2024    5.0000    0.0000 O   0  0
   16.4900    6.2354    0.0000 C   0  0
   15.7715    5.8236    0.0000 C   0  0
   15.0534    6.2355    0.0000 C   0  0
   14.3353    5.8236    0.0000 C   0  0
   13.6172    6.2355    0.0000 C   0  0
   12.8991    5.8236    0.0000 C   0  0
   12.1809    6.2355    0.0000 C   0  0
   11.4628    5.8236    0.0000 C   0  0
   10.7447    5.8236    0.0000 C   0  0
   10.0266    6.2355    0.0000 C   0  0
    9.3085    5.8236    0.0000 C   0  0
    8.5905    6.2355    0.0000 C   0  0
    7.8724    5.8236    0.0000 C   0  0
    7.1543    6.2355    0.0000 C   0  0
    6.4362    5.8236    0.0000 C   0  0
    5.7181    6.2355    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7931    7.3685    0.0000 C   0  0
   14.0750    6.9576    0.0000 C   0  0
   13.3569    7.3685    0.0000 C   0  0
   12.6388    6.9576    0.0000 C   0  0
   11.9206    7.3685    0.0000 C   0  0
   11.2025    6.9576    0.0000 C   0  0
   10.4844    7.3685    0.0000 C   0  0
    9.7663    6.9576    0.0000 C   0  0
    9.0482    7.3685    0.0000 C   0  0
    8.3301    6.9576    0.0000 C   0  0
    7.6121    7.3685    0.0000 C   0  0
    6.8940    6.9576    0.0000 C   0  0
    6.1759    7.3685    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010542

> <Synonyms>
LMGP01010542

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010542

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25462

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3954    6.9624    0.0000 C   0  0
   17.6812    7.3736    0.0000 C   0  0
   16.9667    6.9624    0.0000 O   0  0
   16.2525    7.3736    0.0000 C   0  0
   16.2525    8.1993    0.0000 O   0  0
   17.9826    6.2481    0.0000 O   0  0
   15.5383    6.9624    0.0000 C   0  0
   19.1099    7.3749    0.0000 C   0  0
   19.8243    6.9624    0.0000 O   0  0
   21.5928    6.9452    0.0000 O   0  0
   22.3072    6.5327    0.0000 C   0  0
   23.0216    6.9452    0.0000 C   0  0
   23.7360    6.5327    0.0000 N   0  3
   24.4505    6.9452    0.0000 C   0  0
   23.7360    5.7078    0.0000 C   0  0
   24.4505    6.1203    0.0000 C   0  0
   20.8407    7.2514    0.0000 P   0  0
   20.4768    6.6206    0.0000 O   0  5
   20.8407    8.0036    0.0000 O   0  0
   17.2343    5.8260    0.0000 C   0  0
   17.2343    5.0000    0.0000 O   0  0
   16.5200    6.2386    0.0000 C   0  0
   15.7996    5.8258    0.0000 C   0  0
   15.0797    6.2387    0.0000 C   0  0
   14.3597    5.8258    0.0000 C   0  0
   13.6397    6.2387    0.0000 C   0  0
   12.9198    5.8258    0.0000 C   0  0
   12.1997    6.2387    0.0000 C   0  0
   11.4797    5.8258    0.0000 C   0  0
   10.7598    5.8258    0.0000 C   0  0
   10.0398    6.2387    0.0000 C   0  0
    9.3198    5.8258    0.0000 C   0  0
    8.5998    5.8258    0.0000 C   0  0
    7.8799    6.2387    0.0000 C   0  0
    7.1599    5.8258    0.0000 C   0  0
    6.4399    6.2387    0.0000 C   0  0
    5.7200    5.8258    0.0000 C   0  0
    5.0000    6.2387    0.0000 C   0  0
   14.8187    7.3747    0.0000 C   0  0
   14.0987    6.9627    0.0000 C   0  0
   13.3787    7.3747    0.0000 C   0  0
   12.6588    6.9627    0.0000 C   0  0
   11.9387    7.3747    0.0000 C   0  0
   11.2187    6.9627    0.0000 C   0  0
   10.4988    7.3747    0.0000 C   0  0
    9.7788    6.9627    0.0000 C   0  0
    9.0588    7.3747    0.0000 C   0  0
    8.3389    6.9627    0.0000 C   0  0
    7.6189    7.3747    0.0000 C   0  0
    6.8989    6.9627    0.0000 C   0  0
    6.1789    7.3747    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010544

> <Synonyms>
LMGP01010544

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010544

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25463

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0  1  0  0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
    6.8829    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010545

> <Synonyms>
LMGP01010545

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010545

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25464

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    5.8188    0.0000 C   0  0
   10.7111    6.2283    0.0000 C   0  0
    9.9972    5.8188    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    5.8188    0.0000 C   0  0
    6.4278    6.2283    0.0000 C   0  0
    5.7139    5.8188    0.0000 C   0  0
    5.0000    6.2283    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
    6.8829    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010546

> <Synonyms>
LMGP01010546

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010546

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CCC

> <MMDid>
25465

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010547

> <Synonyms>
LMGP01010547

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010547

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25466

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010548

> <Synonyms>
LMGP01010548

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010548

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25467

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
    8.7564    6.8165    0.0000 C   0  0
    8.0901    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010549

> <Synonyms>
LMGP01010549

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010549

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25468

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010550

> <Synonyms>
LMGP01010550

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010550

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25469

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010551

> <Synonyms>
LMGP01010551

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010551

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25470

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010552

> <Synonyms>
LMGP01010552

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010552

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25471

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010553

> <Synonyms>
LMGP01010553

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010553

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25472

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   17.1550    6.9526    0.0000 C   0  0
   16.4443    7.3617    0.0000 C   0  0
   15.7334    6.9526    0.0000 O   0  0
   15.0228    7.3617    0.0000 C   0  0
   15.0228    8.1832    0.0000 O   0  0
   16.7442    6.2419    0.0000 O   0  0
   14.3122    6.9526    0.0000 C   0  0
   17.8659    7.3630    0.0000 C   0  0
   18.5766    6.9526    0.0000 O   0  0
   20.3363    6.9354    0.0000 O   0  0
   21.0471    6.5250    0.0000 C   0  0
   21.7579    6.9354    0.0000 C   0  0
   22.4687    6.5250    0.0000 N   0  3
   23.1796    6.9354    0.0000 C   0  0
   22.4687    5.7042    0.0000 C   0  0
   23.1796    6.1146    0.0000 C   0  0
   19.5880    7.2401    0.0000 P   0  0
   19.2259    6.6125    0.0000 O   0  5
   19.5880    7.9885    0.0000 O   0  0
   15.9997    5.8218    0.0000 C   0  0
   15.9997    5.0000    0.0000 O   0  0
   15.2890    6.2324    0.0000 C   0  0
   14.5722    5.8216    0.0000 C   0  0
   13.8559    6.2325    0.0000 C   0  0
   13.1395    5.8216    0.0000 C   0  0
   12.4232    6.2325    0.0000 C   0  0
   11.7068    5.8216    0.0000 C   0  0
   10.9905    6.2325    0.0000 C   0  0
   10.2741    5.8216    0.0000 C   0  0
   13.5962    7.3628    0.0000 C   0  0
   12.8799    6.9529    0.0000 C   0  0
   12.1635    7.3628    0.0000 C   0  0
   11.4472    6.9529    0.0000 C   0  0
   10.7308    7.3628    0.0000 C   0  0
   10.0145    6.9529    0.0000 C   0  0
    9.2981    7.3628    0.0000 C   0  0
    8.5818    6.9529    0.0000 C   0  0
    7.8654    7.3628    0.0000 C   0  0
    7.1491    6.9529    0.0000 C   0  0
    6.4327    7.3628    0.0000 C   0  0
    5.7164    6.9529    0.0000 C   0  0
    5.0000    7.3628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010554

> <Synonyms>
LMGP01010554

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010554

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25473

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   17.8709    6.9525    0.0000 C   0  0
   17.1603    7.3616    0.0000 C   0  0
   16.4494    6.9525    0.0000 O   0  0
   15.7389    7.3616    0.0000 C   0  0
   15.7389    8.1831    0.0000 O   0  0
   17.4601    6.2418    0.0000 O   0  0
   15.0282    6.9525    0.0000 C   0  0
   18.5818    7.3629    0.0000 C   0  0
   19.2925    6.9525    0.0000 O   0  0
   21.0521    6.9354    0.0000 O   0  0
   21.7629    6.5250    0.0000 C   0  0
   22.4737    6.9354    0.0000 C   0  0
   23.1845    6.5250    0.0000 N   0  3
   23.8953    6.9354    0.0000 C   0  0
   23.1845    5.7042    0.0000 C   0  0
   23.8953    6.1146    0.0000 C   0  0
   20.3039    7.2400    0.0000 P   0  0
   19.9418    6.6124    0.0000 O   0  5
   20.3039    7.9884    0.0000 O   0  0
   16.7156    5.8218    0.0000 C   0  0
   16.7156    5.0000    0.0000 O   0  0
   16.0050    6.2324    0.0000 C   0  0
   15.2883    5.8216    0.0000 C   0  0
   14.5719    6.2325    0.0000 C   0  0
   13.8556    5.8216    0.0000 C   0  0
   13.1393    6.2325    0.0000 C   0  0
   12.4229    5.8216    0.0000 C   0  0
   11.7066    6.2325    0.0000 C   0  0
   10.9903    5.8216    0.0000 C   0  0
   10.2740    6.2325    0.0000 C   0  0
   14.3123    7.3627    0.0000 C   0  0
   13.5959    6.9528    0.0000 C   0  0
   12.8796    7.3627    0.0000 C   0  0
   12.1633    6.9528    0.0000 C   0  0
   11.4470    7.3627    0.0000 C   0  0
   10.7306    6.9528    0.0000 C   0  0
   10.0143    7.3627    0.0000 C   0  0
    9.2980    6.9528    0.0000 C   0  0
    8.5816    7.3627    0.0000 C   0  0
    7.8653    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4327    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010555

> <Synonyms>
LMGP01010555

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010555

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25474

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.8706    6.9524    0.0000 C   0  0
   17.1600    7.3615    0.0000 C   0  0
   16.4492    6.9524    0.0000 O   0  0
   15.7386    7.3615    0.0000 C   0  0
   15.7386    8.1830    0.0000 O   0  0
   17.4599    6.2418    0.0000 O   0  0
   15.0280    6.9524    0.0000 C   0  0
   18.5815    7.3628    0.0000 C   0  0
   19.2922    6.9524    0.0000 O   0  0
   21.0518    6.9353    0.0000 O   0  0
   21.7625    6.5249    0.0000 C   0  0
   22.4733    6.9353    0.0000 C   0  0
   23.1841    6.5249    0.0000 N   0  3
   23.8949    6.9353    0.0000 C   0  0
   23.1841    5.7042    0.0000 C   0  0
   23.8949    6.1146    0.0000 C   0  0
   20.3035    7.2400    0.0000 P   0  0
   19.9415    6.6124    0.0000 O   0  5
   20.3035    7.9883    0.0000 O   0  0
   16.7154    5.8218    0.0000 C   0  0
   16.7154    5.0000    0.0000 O   0  0
   16.0047    6.2324    0.0000 C   0  0
   15.2880    5.8216    0.0000 C   0  0
   14.5717    6.2325    0.0000 C   0  0
   13.8554    5.8216    0.0000 C   0  0
   13.1391    6.2325    0.0000 C   0  0
   12.4228    5.8216    0.0000 C   0  0
   11.7065    6.2325    0.0000 C   0  0
   10.9902    5.8216    0.0000 C   0  0
   10.2738    6.2325    0.0000 C   0  0
    9.5575    5.8216    0.0000 C   0  0
   14.3121    7.3626    0.0000 C   0  0
   13.5957    6.9527    0.0000 C   0  0
   12.8794    7.3626    0.0000 C   0  0
   12.1631    6.9527    0.0000 C   0  0
   11.4468    7.3626    0.0000 C   0  0
   10.7305    6.9527    0.0000 C   0  0
   10.0142    7.3626    0.0000 C   0  0
    9.2979    6.9527    0.0000 C   0  0
    8.5816    7.3626    0.0000 C   0  0
    7.8652    6.9527    0.0000 C   0  0
    7.1489    7.3626    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010556

> <Synonyms>
LMGP01010556

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010556

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25475

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8705    6.9524    0.0000 C   0  0  1  0  0  0
   17.1598    7.3615    0.0000 C   0  0
   16.4490    6.9524    0.0000 O   0  0
   15.7385    7.3615    0.0000 C   0  0
   15.7385    8.1829    0.0000 O   0  0
   17.4597    6.2418    0.0000 O   0  0
   15.0279    6.9524    0.0000 C   0  0
   18.5813    7.3628    0.0000 C   0  0
   19.2920    6.9524    0.0000 O   0  0
   21.0515    6.9353    0.0000 O   0  0
   21.7623    6.5249    0.0000 C   0  0
   22.4731    6.9353    0.0000 C   0  0
   23.1838    6.5249    0.0000 N   0  3
   23.8947    6.9353    0.0000 C   0  0
   23.1838    5.7042    0.0000 C   0  0
   23.8947    6.1145    0.0000 C   0  0
   20.3033    7.2399    0.0000 P   0  0
   19.9413    6.6124    0.0000 O   0  5
   20.3033    7.9883    0.0000 O   0  0
   16.7152    5.8218    0.0000 C   0  0
   16.7152    5.0000    0.0000 O   0  0
   16.0046    6.2323    0.0000 C   0  0
   15.2879    5.8216    0.0000 C   0  0
   14.5716    6.2324    0.0000 C   0  0
   13.8553    5.8216    0.0000 C   0  0
   13.1390    6.2324    0.0000 C   0  0
   12.4227    5.8216    0.0000 C   0  0
   11.7064    6.2324    0.0000 C   0  0
   10.9900    5.8216    0.0000 C   0  0
   10.2737    6.2324    0.0000 C   0  0
    9.5574    5.8216    0.0000 C   0  0
    8.8411    6.2324    0.0000 C   0  0
   14.3120    7.3626    0.0000 C   0  0
   13.5957    6.9527    0.0000 C   0  0
   12.8794    7.3626    0.0000 C   0  0
   12.1631    6.9527    0.0000 C   0  0
   11.4468    7.3626    0.0000 C   0  0
   10.7304    6.9527    0.0000 C   0  0
   10.0141    7.3626    0.0000 C   0  0
    9.2978    6.9527    0.0000 C   0  0
    8.5815    7.3626    0.0000 C   0  0
    7.8652    6.9527    0.0000 C   0  0
    7.1489    7.3626    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010557

> <Synonyms>
LMGP01010557

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010557

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25476

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8705    6.9524    0.0000 C   0  0
   17.1598    7.3615    0.0000 C   0  0
   16.4490    6.9524    0.0000 O   0  0
   15.7385    7.3615    0.0000 C   0  0
   15.7385    8.1829    0.0000 O   0  0
   17.4597    6.2418    0.0000 O   0  0
   15.0279    6.9524    0.0000 C   0  0
   18.5813    7.3628    0.0000 C   0  0
   19.2920    6.9524    0.0000 O   0  0
   21.0515    6.9353    0.0000 O   0  0
   21.7623    6.5249    0.0000 C   0  0
   22.4731    6.9353    0.0000 C   0  0
   23.1838    6.5249    0.0000 N   0  3
   23.8947    6.9353    0.0000 C   0  0
   23.1838    5.7042    0.0000 C   0  0
   23.8947    6.1145    0.0000 C   0  0
   20.3033    7.2399    0.0000 P   0  0
   19.9413    6.6124    0.0000 O   0  5
   20.3033    7.9883    0.0000 O   0  0
   16.7152    5.8218    0.0000 C   0  0
   16.7152    5.0000    0.0000 O   0  0
   16.0046    6.2323    0.0000 C   0  0
   15.2879    5.8216    0.0000 C   0  0
   14.5716    6.2324    0.0000 C   0  0
   13.8553    5.8216    0.0000 C   0  0
   13.1390    6.2324    0.0000 C   0  0
   12.4227    5.8216    0.0000 C   0  0
   11.7064    6.2324    0.0000 C   0  0
   10.9900    5.8216    0.0000 C   0  0
   10.2737    6.2324    0.0000 C   0  0
    9.5574    5.8216    0.0000 C   0  0
    8.8411    6.2324    0.0000 C   0  0
   14.3120    7.3626    0.0000 C   0  0
   13.5957    6.9527    0.0000 C   0  0
   12.8794    7.3626    0.0000 C   0  0
   12.1631    6.9527    0.0000 C   0  0
   11.4468    7.3626    0.0000 C   0  0
   10.7304    6.9527    0.0000 C   0  0
   10.0141    7.3626    0.0000 C   0  0
    9.2978    6.9527    0.0000 C   0  0
    8.5815    7.3626    0.0000 C   0  0
    7.8652    6.9527    0.0000 C   0  0
    7.1489    7.3626    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3626    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010558

> <Synonyms>
LMGP01010558

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010558

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25477

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.8702    6.9524    0.0000 C   0  0
   17.1596    7.3614    0.0000 C   0  0
   16.4488    6.9524    0.0000 O   0  0
   15.7383    7.3614    0.0000 C   0  0
   15.7383    8.1829    0.0000 O   0  0
   17.4594    6.2418    0.0000 O   0  0
   15.0277    6.9524    0.0000 C   0  0
   18.5810    7.3627    0.0000 C   0  0
   19.2917    6.9524    0.0000 O   0  0
   21.0512    6.9353    0.0000 O   0  0
   21.7619    6.5249    0.0000 C   0  0
   22.4727    6.9353    0.0000 C   0  0
   23.1834    6.5249    0.0000 N   0  3
   23.8943    6.9353    0.0000 C   0  0
   23.1834    5.7041    0.0000 C   0  0
   23.8943    6.1145    0.0000 C   0  0
   20.3030    7.2399    0.0000 P   0  0
   19.9410    6.6123    0.0000 O   0  5
   20.3030    7.9882    0.0000 O   0  0
   16.7150    5.8217    0.0000 C   0  0
   16.7150    5.0000    0.0000 O   0  0
   16.0044    6.2323    0.0000 C   0  0
   15.2877    5.8215    0.0000 C   0  0
   14.5714    6.2324    0.0000 C   0  0
   13.8552    5.8215    0.0000 C   0  0
   13.1389    6.2324    0.0000 C   0  0
   12.4226    5.8215    0.0000 C   0  0
   11.7062    6.2324    0.0000 C   0  0
   10.9899    5.8215    0.0000 C   0  0
   10.2736    6.2324    0.0000 C   0  0
    9.5574    5.8215    0.0000 C   0  0
    8.8411    6.2324    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
   14.3118    7.3625    0.0000 C   0  0
   13.5955    6.9527    0.0000 C   0  0
   12.8792    7.3625    0.0000 C   0  0
   12.1628    6.9527    0.0000 C   0  0
   11.4465    7.3625    0.0000 C   0  0
   10.7303    6.9527    0.0000 C   0  0
   10.0140    7.3625    0.0000 C   0  0
    9.2977    6.9527    0.0000 C   0  0
    8.5814    7.3625    0.0000 C   0  0
    7.8651    6.9527    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4326    6.9527    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010559

> <Synonyms>
LMGP01010559

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010559

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25478

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.8698    6.9523    0.0000 C   0  0
   17.1592    7.3614    0.0000 C   0  0
   16.4484    6.9523    0.0000 O   0  0
   15.7379    7.3614    0.0000 C   0  0
   15.7379    8.1828    0.0000 O   0  0
   17.4590    6.2417    0.0000 O   0  0
   15.0273    6.9523    0.0000 C   0  0
   18.5806    7.3627    0.0000 C   0  0
   19.2912    6.9523    0.0000 O   0  0
   21.0506    6.9352    0.0000 O   0  0
   21.7613    6.5249    0.0000 C   0  0
   22.4721    6.9352    0.0000 C   0  0
   23.1828    6.5249    0.0000 N   0  3
   23.8936    6.9352    0.0000 C   0  0
   23.1828    5.7041    0.0000 C   0  0
   23.8936    6.1145    0.0000 C   0  0
   20.3024    7.2398    0.0000 P   0  0
   19.9404    6.6123    0.0000 O   0  5
   20.3024    7.9881    0.0000 O   0  0
   16.7146    5.8217    0.0000 C   0  0
   16.7146    5.0000    0.0000 O   0  0
   16.0040    6.2323    0.0000 C   0  0
   15.2873    5.8215    0.0000 C   0  0
   14.5711    6.2324    0.0000 C   0  0
   13.8548    5.8215    0.0000 C   0  0
   13.1385    6.2324    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7060    6.2324    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2324    0.0000 C   0  0
    9.5573    5.8215    0.0000 C   0  0
    8.8410    6.2324    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4085    6.2324    0.0000 C   0  0
   14.3114    7.3625    0.0000 C   0  0
   13.5951    6.9526    0.0000 C   0  0
   12.8789    7.3625    0.0000 C   0  0
   12.1626    6.9526    0.0000 C   0  0
   11.4463    7.3625    0.0000 C   0  0
   10.7301    6.9526    0.0000 C   0  0
   10.0138    7.3625    0.0000 C   0  0
    9.2976    6.9526    0.0000 C   0  0
    8.5813    7.3625    0.0000 C   0  0
    7.8651    6.9526    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010561

> <Synonyms>
LMGP01010561

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010561

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25479

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.8693    6.9523    0.0000 C   0  0
   17.1588    7.3614    0.0000 C   0  0
   16.4481    6.9523    0.0000 O   0  0
   15.7376    7.3614    0.0000 C   0  0
   15.7376    8.1827    0.0000 O   0  0
   17.4586    6.2417    0.0000 O   0  0
   15.0270    6.9523    0.0000 C   0  0
   18.5801    7.3627    0.0000 C   0  0
   19.2908    6.9523    0.0000 O   0  0
   21.0502    6.9352    0.0000 O   0  0
   21.7609    6.5248    0.0000 C   0  0
   22.4716    6.9352    0.0000 C   0  0
   23.1823    6.5248    0.0000 N   0  3
   23.8931    6.9352    0.0000 C   0  0
   23.1823    5.7041    0.0000 C   0  0
   23.8931    6.1145    0.0000 C   0  0
   20.3020    7.2398    0.0000 P   0  0
   19.9400    6.6123    0.0000 O   0  5
   20.3020    7.9880    0.0000 O   0  0
   16.7143    5.8217    0.0000 C   0  0
   16.7143    5.0000    0.0000 O   0  0
   16.0037    6.2323    0.0000 C   0  0
   15.2870    5.8215    0.0000 C   0  0
   14.5708    6.2324    0.0000 C   0  0
   13.8545    5.8215    0.0000 C   0  0
   13.1383    6.2324    0.0000 C   0  0
   12.4220    5.8215    0.0000 C   0  0
   11.7059    6.2324    0.0000 C   0  0
   10.9896    5.8215    0.0000 C   0  0
   10.2733    6.2324    0.0000 C   0  0
    9.5571    5.8215    0.0000 C   0  0
    8.8408    6.2324    0.0000 C   0  0
    8.1246    5.8215    0.0000 C   0  0
    7.4084    6.2324    0.0000 C   0  0
    6.6922    5.8215    0.0000 C   0  0
   14.3111    7.3625    0.0000 C   0  0
   13.5949    6.9526    0.0000 C   0  0
   12.8786    7.3625    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4462    7.3625    0.0000 C   0  0
   10.7300    6.9526    0.0000 C   0  0
   10.0137    7.3625    0.0000 C   0  0
    9.2974    6.9526    0.0000 C   0  0
    8.5812    7.3625    0.0000 C   0  0
    7.8649    6.9526    0.0000 C   0  0
    7.1488    7.3625    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7163    7.3625    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010563

> <Synonyms>
LMGP01010563

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010563

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25480

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8696    6.9523    0.0000 C   0  0
   17.1590    7.3613    0.0000 C   0  0
   16.4483    6.9523    0.0000 O   0  0
   15.7378    7.3613    0.0000 C   0  0
   15.7378    8.1828    0.0000 O   0  0
   17.4589    6.2417    0.0000 O   0  0
   15.0272    6.9523    0.0000 C   0  0
   18.5804    7.3626    0.0000 C   0  0
   19.2911    6.9523    0.0000 O   0  0
   21.0505    6.9352    0.0000 O   0  0
   21.7612    6.5248    0.0000 C   0  0
   22.4720    6.9352    0.0000 C   0  0
   23.1826    6.5248    0.0000 N   0  3
   23.8934    6.9352    0.0000 C   0  0
   23.1826    5.7041    0.0000 C   0  0
   23.8934    6.1145    0.0000 C   0  0
   20.3023    7.2398    0.0000 P   0  0
   19.9403    6.6122    0.0000 O   0  5
   20.3023    7.9880    0.0000 O   0  0
   16.7145    5.8217    0.0000 C   0  0
   16.7145    5.0000    0.0000 O   0  0
   16.0039    6.2322    0.0000 C   0  0
   15.2873    5.8215    0.0000 C   0  0
   14.5710    6.2323    0.0000 C   0  0
   13.8547    5.8215    0.0000 C   0  0
   13.1384    6.2323    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7059    6.2323    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2323    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8410    6.2323    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4084    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
   14.3114    7.3624    0.0000 C   0  0
   13.5950    6.9526    0.0000 C   0  0
   12.8788    7.3624    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4463    7.3624    0.0000 C   0  0
   10.7301    6.9526    0.0000 C   0  0
   10.0138    7.3624    0.0000 C   0  0
    9.2976    6.9526    0.0000 C   0  0
    8.5813    7.3624    0.0000 C   0  0
    7.8650    6.9526    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010565

> <Synonyms>
LMGP01010565

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010565

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25481

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.9039    6.9575    0.0000 C   0  0
   17.1914    7.3676    0.0000 C   0  0
   16.4787    6.9575    0.0000 O   0  0
   15.7663    7.3676    0.0000 C   0  0
   15.7663    8.1912    0.0000 O   0  0
   17.4920    6.2450    0.0000 O   0  0
   15.0538    6.9575    0.0000 C   0  0
   18.6165    7.3689    0.0000 C   0  0
   19.3291    6.9575    0.0000 O   0  0
   21.0931    6.9403    0.0000 O   0  0
   21.8057    6.5289    0.0000 C   0  0
   22.5184    6.9403    0.0000 C   0  0
   23.2309    6.5289    0.0000 N   0  3
   23.9437    6.9403    0.0000 C   0  0
   23.2309    5.7060    0.0000 C   0  0
   23.9437    6.1174    0.0000 C   0  0
   20.3430    7.2457    0.0000 P   0  0
   19.9800    6.6165    0.0000 O   0  5
   20.3430    7.9960    0.0000 O   0  0
   16.7456    5.8239    0.0000 C   0  0
   16.7456    5.0000    0.0000 O   0  0
   16.0331    6.2355    0.0000 C   0  0
   15.3145    5.8237    0.0000 C   0  0
   14.5964    6.2356    0.0000 C   0  0
   13.8782    5.8237    0.0000 C   0  0
   13.1601    6.2356    0.0000 C   0  0
   12.4419    5.8237    0.0000 C   0  0
   11.7238    6.2356    0.0000 C   0  0
   11.0056    5.8237    0.0000 C   0  0
   10.2875    5.8237    0.0000 C   0  0
    9.5693    6.2356    0.0000 C   0  0
    8.8512    5.8237    0.0000 C   0  0
    8.1329    6.2356    0.0000 C   0  0
    7.4148    5.8237    0.0000 C   0  0
    6.6966    6.2356    0.0000 C   0  0
    5.9785    5.8237    0.0000 C   0  0
   14.3360    7.3687    0.0000 C   0  0
   13.6179    6.9578    0.0000 C   0  0
   12.8997    7.3687    0.0000 C   0  0
   12.1816    6.9578    0.0000 C   0  0
   11.4634    7.3687    0.0000 C   0  0
   10.7453    6.9578    0.0000 C   0  0
   10.0271    7.3687    0.0000 C   0  0
    9.3090    6.9578    0.0000 C   0  0
    8.5907    7.3687    0.0000 C   0  0
    7.8726    6.9578    0.0000 C   0  0
    7.1544    7.3687    0.0000 C   0  0
    6.4363    6.9578    0.0000 C   0  0
    5.7181    7.3687    0.0000 C   0  0
    5.0000    6.9578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010567

> <Synonyms>
LMGP01010567

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010567

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
25482

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8696    6.9523    0.0000 C   0  0  1  0  0  0
   17.1590    7.3613    0.0000 C   0  0
   16.4483    6.9523    0.0000 O   0  0
   15.7378    7.3613    0.0000 C   0  0
   15.7378    8.1828    0.0000 O   0  0
   17.4589    6.2417    0.0000 O   0  0
   15.0272    6.9523    0.0000 C   0  0
   18.5804    7.3626    0.0000 C   0  0
   19.2911    6.9523    0.0000 O   0  0
   21.0505    6.9352    0.0000 O   0  0
   21.7612    6.5248    0.0000 C   0  0
   22.4720    6.9352    0.0000 C   0  0
   23.1826    6.5248    0.0000 N   0  3
   23.8934    6.9352    0.0000 C   0  0
   23.1826    5.7041    0.0000 C   0  0
   23.8934    6.1145    0.0000 C   0  0
   20.3023    7.2398    0.0000 P   0  0
   19.9403    6.6122    0.0000 O   0  5
   20.3023    7.9880    0.0000 O   0  0
   16.7145    5.8217    0.0000 C   0  0
   16.7145    5.0000    0.0000 O   0  0
   16.0039    6.2322    0.0000 C   0  0
   15.2873    5.8215    0.0000 C   0  0
   14.5710    6.2323    0.0000 C   0  0
   13.8547    5.8215    0.0000 C   0  0
   13.1384    6.2323    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7059    6.2323    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2323    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8410    6.2323    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4084    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
   14.3114    7.3624    0.0000 C   0  0
   13.5950    6.9526    0.0000 C   0  0
   12.8788    7.3624    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4463    7.3624    0.0000 C   0  0
   10.7301    6.9526    0.0000 C   0  0
   10.0138    7.3624    0.0000 C   0  0
    9.2976    6.9526    0.0000 C   0  0
    8.5813    7.3624    0.0000 C   0  0
    7.8650    6.9526    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010568

> <Synonyms>
LMGP01010568

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010568

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCC\C=C\C=C\C

> <MMDid>
25483

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   17.8691    6.9522    0.0000 C   0  0  1  0  0  0
   17.1585    7.3613    0.0000 C   0  0
   16.4478    6.9522    0.0000 O   0  0
   15.7373    7.3613    0.0000 C   0  0
   15.7373    8.1827    0.0000 O   0  0
   17.4584    6.2417    0.0000 O   0  0
   15.0267    6.9522    0.0000 C   0  0
   18.5799    7.3626    0.0000 C   0  0
   19.2905    6.9522    0.0000 O   0  0
   21.0499    6.9351    0.0000 O   0  0
   21.7605    6.5248    0.0000 C   0  0
   22.4713    6.9351    0.0000 C   0  0
   23.1819    6.5248    0.0000 N   0  3
   23.8927    6.9351    0.0000 C   0  0
   23.1819    5.7041    0.0000 C   0  0
   23.8927    6.1144    0.0000 C   0  0
   20.3017    7.2397    0.0000 P   0  0
   19.9397    6.6122    0.0000 O   0  5
   20.3017    7.9880    0.0000 O   0  0
   16.7140    5.8217    0.0000 C   0  0
   16.7140    5.0000    0.0000 O   0  0
   16.0034    6.2322    0.0000 C   0  0
   15.2868    5.8215    0.0000 C   0  0
   14.5705    6.2323    0.0000 C   0  0
   13.8543    5.8215    0.0000 C   0  0
   13.1381    6.2323    0.0000 C   0  0
   12.4220    5.8215    0.0000 C   0  0
   11.7057    6.2323    0.0000 C   0  0
   10.9895    5.8215    0.0000 C   0  0
   10.2733    6.2323    0.0000 C   0  0
    9.5570    5.8215    0.0000 C   0  0
    8.8408    6.2323    0.0000 C   0  0
    8.1246    5.8215    0.0000 C   0  0
    7.4083    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
    5.2596    5.8215    0.0000 C   0  0
   14.3109    7.3624    0.0000 C   0  0
   13.5947    6.9525    0.0000 C   0  0
   12.8784    7.3624    0.0000 C   0  0
   12.1623    6.9525    0.0000 C   0  0
   11.4461    7.3624    0.0000 C   0  0
   10.7299    6.9525    0.0000 C   0  0
   10.0136    7.3624    0.0000 C   0  0
    9.2974    6.9525    0.0000 C   0  0
    8.5812    7.3624    0.0000 C   0  0
    7.8649    6.9525    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9525    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010569

> <Synonyms>
LMGP01010569

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010569

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25484

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   17.8691    6.9522    0.0000 C   0  0
   17.1585    7.3613    0.0000 C   0  0
   16.4478    6.9522    0.0000 O   0  0
   15.7373    7.3613    0.0000 C   0  0
   15.7373    8.1827    0.0000 O   0  0
   17.4584    6.2417    0.0000 O   0  0
   15.0267    6.9522    0.0000 C   0  0
   18.5799    7.3626    0.0000 C   0  0
   19.2905    6.9522    0.0000 O   0  0
   21.0499    6.9351    0.0000 O   0  0
   21.7605    6.5248    0.0000 C   0  0
   22.4713    6.9351    0.0000 C   0  0
   23.1819    6.5248    0.0000 N   0  3
   23.8927    6.9351    0.0000 C   0  0
   23.1819    5.7041    0.0000 C   0  0
   23.8927    6.1144    0.0000 C   0  0
   20.3017    7.2397    0.0000 P   0  0
   19.9397    6.6122    0.0000 O   0  5
   20.3017    7.9880    0.0000 O   0  0
   16.7140    5.8217    0.0000 C   0  0
   16.7140    5.0000    0.0000 O   0  0
   16.0034    6.2322    0.0000 C   0  0
   15.2868    5.8215    0.0000 C   0  0
   14.5705    6.2323    0.0000 C   0  0
   13.8543    5.8215    0.0000 C   0  0
   13.1381    6.2323    0.0000 C   0  0
   12.4220    5.8215    0.0000 C   0  0
   11.7057    6.2323    0.0000 C   0  0
   10.9895    5.8215    0.0000 C   0  0
   10.2733    6.2323    0.0000 C   0  0
    9.5570    5.8215    0.0000 C   0  0
    8.8408    6.2323    0.0000 C   0  0
    8.1246    5.8215    0.0000 C   0  0
    7.4083    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
    5.2596    5.8215    0.0000 C   0  0
   14.3109    7.3624    0.0000 C   0  0
   13.5947    6.9525    0.0000 C   0  0
   12.8784    7.3624    0.0000 C   0  0
   12.1623    6.9525    0.0000 C   0  0
   11.4461    7.3624    0.0000 C   0  0
   10.7299    6.9525    0.0000 C   0  0
   10.0136    7.3624    0.0000 C   0  0
    9.2974    6.9525    0.0000 C   0  0
    8.5812    7.3624    0.0000 C   0  0
    7.8649    6.9525    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9525    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010570

> <Synonyms>
LMGP01010570

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010570

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25485

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   17.9028    6.9573    0.0000 C   0  0  1  0  0  0
   17.1903    7.3674    0.0000 C   0  0
   16.4777    6.9573    0.0000 O   0  0
   15.7654    7.3674    0.0000 C   0  0
   15.7654    8.1910    0.0000 O   0  0
   17.4909    6.2449    0.0000 O   0  0
   15.0530    6.9573    0.0000 C   0  0
   18.6154    7.3687    0.0000 C   0  0
   19.3279    6.9573    0.0000 O   0  0
   21.0918    6.9402    0.0000 O   0  0
   21.8043    6.5288    0.0000 C   0  0
   22.5170    6.9402    0.0000 C   0  0
   23.2295    6.5288    0.0000 N   0  3
   23.9421    6.9402    0.0000 C   0  0
   23.2295    5.7059    0.0000 C   0  0
   23.9421    6.1173    0.0000 C   0  0
   20.3417    7.2456    0.0000 P   0  0
   19.9788    6.6164    0.0000 O   0  5
   20.3417    7.9958    0.0000 O   0  0
   16.7446    5.8238    0.0000 C   0  0
   16.7446    5.0000    0.0000 O   0  0
   16.0322    6.2354    0.0000 C   0  0
   15.3137    5.8236    0.0000 C   0  0
   14.5956    6.2355    0.0000 C   0  0
   13.8775    5.8236    0.0000 C   0  0
   13.1594    6.2355    0.0000 C   0  0
   12.4413    5.8236    0.0000 C   0  0
   11.7232    6.2355    0.0000 C   0  0
   11.0051    5.8236    0.0000 C   0  0
   10.2870    5.8236    0.0000 C   0  0
    9.5689    6.2355    0.0000 C   0  0
    8.8508    5.8236    0.0000 C   0  0
    8.1327    6.2355    0.0000 C   0  0
    7.4146    5.8236    0.0000 C   0  0
    6.6965    6.2355    0.0000 C   0  0
    5.9784    5.8236    0.0000 C   0  0
    5.2603    6.2355    0.0000 C   0  0
   14.3353    7.3685    0.0000 C   0  0
   13.6172    6.9576    0.0000 C   0  0
   12.8991    7.3685    0.0000 C   0  0
   12.1810    6.9576    0.0000 C   0  0
   11.4629    7.3685    0.0000 C   0  0
   10.7448    6.9576    0.0000 C   0  0
   10.0267    7.3685    0.0000 C   0  0
    9.3086    6.9576    0.0000 C   0  0
    8.5905    7.3685    0.0000 C   0  0
    7.8724    6.9576    0.0000 C   0  0
    7.1543    7.3685    0.0000 C   0  0
    6.4362    6.9576    0.0000 C   0  0
    5.7181    7.3685    0.0000 C   0  0
    5.0000    6.9576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010571

> <Synonyms>
LMGP01010571

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010571

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
25486

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   17.9028    6.9573    0.0000 C   0  0
   17.1903    7.3674    0.0000 C   0  0
   16.4777    6.9573    0.0000 O   0  0
   15.7654    7.3674    0.0000 C   0  0
   15.7654    8.1910    0.0000 O   0  0
   17.4909    6.2449    0.0000 O   0  0
   15.0530    6.9573    0.0000 C   0  0
   18.6154    7.3687    0.0000 C   0  0
   19.3279    6.9573    0.0000 O   0  0
   21.0918    6.9402    0.0000 O   0  0
   21.8043    6.5288    0.0000 C   0  0
   22.5170    6.9402    0.0000 C   0  0
   23.2295    6.5288    0.0000 N   0  3
   23.9421    6.9402    0.0000 C   0  0
   23.2295    5.7059    0.0000 C   0  0
   23.9421    6.1173    0.0000 C   0  0
   20.3417    7.2456    0.0000 P   0  0
   19.9788    6.6164    0.0000 O   0  5
   20.3417    7.9958    0.0000 O   0  0
   16.7446    5.8238    0.0000 C   0  0
   16.7446    5.0000    0.0000 O   0  0
   16.0322    6.2354    0.0000 C   0  0
   15.3137    5.8236    0.0000 C   0  0
   14.5956    6.2355    0.0000 C   0  0
   13.8775    5.8236    0.0000 C   0  0
   13.1594    6.2355    0.0000 C   0  0
   12.4413    5.8236    0.0000 C   0  0
   11.7232    6.2355    0.0000 C   0  0
   11.0051    5.8236    0.0000 C   0  0
   10.2870    5.8236    0.0000 C   0  0
    9.5689    6.2355    0.0000 C   0  0
    8.8508    5.8236    0.0000 C   0  0
    8.1327    6.2355    0.0000 C   0  0
    7.4146    5.8236    0.0000 C   0  0
    6.6965    6.2355    0.0000 C   0  0
    5.9784    5.8236    0.0000 C   0  0
    5.2603    6.2355    0.0000 C   0  0
   14.3353    7.3685    0.0000 C   0  0
   13.6172    6.9576    0.0000 C   0  0
   12.8991    7.3685    0.0000 C   0  0
   12.1810    6.9576    0.0000 C   0  0
   11.4629    7.3685    0.0000 C   0  0
   10.7448    6.9576    0.0000 C   0  0
   10.0267    7.3685    0.0000 C   0  0
    9.3086    6.9576    0.0000 C   0  0
    8.5905    7.3685    0.0000 C   0  0
    7.8724    6.9576    0.0000 C   0  0
    7.1543    7.3685    0.0000 C   0  0
    6.4362    6.9576    0.0000 C   0  0
    5.7181    7.3685    0.0000 C   0  0
    5.0000    6.9576    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010572

> <Synonyms>
LMGP01010572

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010572

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
25487

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010574

> <Synonyms>
LMGP01010574

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010574

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25488

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010575

> <Synonyms>
LMGP01010575

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010575

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\CCCCCC

> <MMDid>
25489

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5102    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7445    6.2354    0.0000 C   0  0
   10.0265    5.8236    0.0000 C   0  0
    9.3084    5.8236    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010577

> <Synonyms>
LMGP01010577

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010577

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
25490

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010578

> <Synonyms>
LMGP01010578

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010578

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C\CCCCCCCCCCC

> <MMDid>
25491

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0  1  0  0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5103    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    6.2354    0.0000 C   0  0
   12.1806    5.8236    0.0000 C   0  0
   11.4626    6.2354    0.0000 C   0  0
   10.7445    5.8236    0.0000 C   0  0
   10.0265    6.2354    0.0000 C   0  0
    9.3084    5.8236    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010579

> <Synonyms>
LMGP01010579

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010579

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25492

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5103    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    6.2354    0.0000 C   0  0
   12.1806    5.8236    0.0000 C   0  0
   11.4626    6.2354    0.0000 C   0  0
   10.7445    5.8236    0.0000 C   0  0
   10.0265    6.2354    0.0000 C   0  0
    9.3084    5.8236    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010580

> <Synonyms>
LMGP01010580

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010580

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25493

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010581

> <Synonyms>
LMGP01010581

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010581

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25494

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010582

> <Synonyms>
LMGP01010582

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010582

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25495

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0  2  0  0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5102    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7445    5.8236    0.0000 C   0  0
   10.0265    6.2354    0.0000 C   0  0
    9.3084    5.8236    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010583

> <Synonyms>
LMGP01010583

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010583

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25496

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5102    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7445    5.8236    0.0000 C   0  0
   10.0265    6.2354    0.0000 C   0  0
    9.3084    5.8236    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010584

> <Synonyms>
LMGP01010584

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010584

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25497

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0  1  0  0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5103    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7445    6.2354    0.0000 C   0  0
   10.0265    5.8236    0.0000 C   0  0
    9.3084    6.2354    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010585

> <Synonyms>
LMGP01010585

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010585

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C\C=C/CCCCC

> <MMDid>
25498

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0  1  0  0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    6.2386    0.0000 C   0  0
   10.0394    5.8257    0.0000 C   0  0
    9.3195    5.8257    0.0000 C   0  0
    8.5995    6.2386    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8257    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010586

> <Synonyms>
LMGP01010586

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010586

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C=C\CCCC

> <MMDid>
25499

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010587

> <Synonyms>
LMGP01010587

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010587

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCC

> <MMDid>
25500

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0  1  0  0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5911    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8391    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8391    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    6.2386    0.0000 C   0  0
   15.0786    5.8257    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    6.2386    0.0000 C   0  0
   10.0393    5.8257    0.0000 C   0  0
    9.3195    6.2386    0.0000 C   0  0
    8.5995    5.8257    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8257    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8176    7.3744    0.0000 C   0  0
   14.0977    6.9625    0.0000 C   0  0
   13.3778    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010588

> <Synonyms>
LMGP01010588

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010588

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C/C=C\CCCCCCCCCCCCC

> <MMDid>
25501

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0  1  0  0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    6.2386    0.0000 C   0  0
   12.1990    5.8257    0.0000 C   0  0
   11.4791    6.2386    0.0000 C   0  0
   10.7592    6.2386    0.0000 C   0  0
   10.0394    5.8257    0.0000 C   0  0
    9.3195    6.2386    0.0000 C   0  0
    8.5995    5.8257    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8257    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010589

> <Synonyms>
LMGP01010589

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010589

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25502

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010590

> <Synonyms>
LMGP01010590

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010590

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\CCCCCC

> <MMDid>
25503

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9572    0.0000 C   0  0  1  0  0  0
   17.6475    7.3673    0.0000 C   0  0
   16.9349    6.9572    0.0000 O   0  0
   16.2227    7.3673    0.0000 C   0  0
   16.2227    8.1907    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5102    6.9572    0.0000 C   0  0
   19.0724    7.3686    0.0000 C   0  0
   19.7849    6.9572    0.0000 O   0  0
   21.5487    6.9400    0.0000 O   0  0
   22.2612    6.5287    0.0000 C   0  0
   22.9738    6.9400    0.0000 C   0  0
   23.6863    6.5287    0.0000 N   0  3
   24.3989    6.9400    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3989    6.1173    0.0000 C   0  0
   20.7986    7.2454    0.0000 P   0  0
   20.4357    6.6163    0.0000 O   0  5
   20.7986    7.9956    0.0000 O   0  0
   17.2018    5.8238    0.0000 C   0  0
   17.2018    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0528    6.2354    0.0000 C   0  0
   14.3348    5.8236    0.0000 C   0  0
   13.6167    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7445    6.2354    0.0000 C   0  0
   10.0265    5.8236    0.0000 C   0  0
    9.3084    5.8236    0.0000 C   0  0
    8.5904    6.2354    0.0000 C   0  0
    7.8722    5.8236    0.0000 C   0  0
    7.1542    6.2354    0.0000 C   0  0
    6.4361    5.8236    0.0000 C   0  0
    5.7181    6.2354    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7925    7.3684    0.0000 C   0  0
   14.0745    6.9575    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9575    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9575    0.0000 C   0  0
   10.4842    7.3684    0.0000 C   0  0
    9.7662    6.9575    0.0000 C   0  0
    9.0481    7.3684    0.0000 C   0  0
    8.3300    6.9575    0.0000 C   0  0
    7.6119    7.3684    0.0000 C   0  0
    6.8939    6.9575    0.0000 C   0  0
    6.1758    7.3684    0.0000 C   0  0
    5.4578    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010591

> <Synonyms>
LMGP01010591

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010591

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C/CCCCCC

> <MMDid>
25504

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010592

> <Synonyms>
LMGP01010592

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010592

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <MMDid>
25505

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMGP01010593
DB02306

> <Synonyms>
LMGP01010593
Palmitoyl-Linoleoyl Phosphatidylcholine

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGP01010593

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <MMDid>
25506

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0  2  0  0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0394    6.2386    0.0000 C   0  0
    9.3195    5.8257    0.0000 C   0  0
    8.5995    5.8257    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8257    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010595

> <Synonyms>
LMGP01010595

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010595

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25507

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0394    6.2386    0.0000 C   0  0
    9.3195    5.8257    0.0000 C   0  0
    8.5995    5.8257    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8257    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010596

> <Synonyms>
LMGP01010596

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010596

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25508

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0394    6.2386    0.0000 C   0  0
    9.3195    5.8257    0.0000 C   0  0
    8.5995    5.8257    0.0000 C   0  0
    7.8796    6.2386    0.0000 C   0  0
    7.1597    5.8257    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010597

> <Synonyms>
LMGP01010597

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010597

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\CC\C=C/C\C=C/CCCCC

> <MMDid>
25509

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.4283    6.9673    0.0000 C   0  0
   17.7122    7.3795    0.0000 C   0  0
   16.9961    6.9673    0.0000 O   0  0
   16.2802    7.3795    0.0000 C   0  0
   16.2802    8.2072    0.0000 O   0  0
   18.0144    6.2512    0.0000 O   0  0
   15.5641    6.9673    0.0000 C   0  0
   19.1445    7.3808    0.0000 C   0  0
   19.8606    6.9673    0.0000 O   0  0
   21.6335    6.9500    0.0000 O   0  0
   22.3496    6.5365    0.0000 C   0  0
   23.0659    6.9500    0.0000 C   0  0
   23.7820    6.5365    0.0000 N   0  3
   24.4982    6.9500    0.0000 C   0  0
   23.7820    5.7095    0.0000 C   0  0
   24.4982    6.1230    0.0000 C   0  0
   20.8796    7.2570    0.0000 P   0  0
   20.5148    6.6246    0.0000 O   0  5
   20.8796    8.0110    0.0000 O   0  0
   17.2643    5.8280    0.0000 C   0  0
   17.2643    5.0000    0.0000 O   0  0
   16.5483    6.2417    0.0000 C   0  0
   15.8262    5.8278    0.0000 C   0  0
   15.1044    6.2418    0.0000 C   0  0
   14.3827    5.8278    0.0000 C   0  0
   13.6609    6.2418    0.0000 C   0  0
   12.9392    6.2418    0.0000 C   0  0
   12.2174    5.8278    0.0000 C   0  0
   11.4957    6.2418    0.0000 C   0  0
   10.7740    6.2418    0.0000 C   0  0
   10.0522    5.8278    0.0000 C   0  0
    9.3305    6.2418    0.0000 C   0  0
    8.6087    6.2418    0.0000 C   0  0
    7.8870    5.8278    0.0000 C   0  0
    7.1652    6.2418    0.0000 C   0  0
    6.4435    5.8278    0.0000 C   0  0
    5.7217    6.2418    0.0000 C   0  0
    5.0000    5.8278    0.0000 C   0  0
   14.8428    7.3806    0.0000 C   0  0
   14.1211    6.9676    0.0000 C   0  0
   13.3993    7.3806    0.0000 C   0  0
   12.6776    6.9676    0.0000 C   0  0
   11.9558    7.3806    0.0000 C   0  0
   11.2341    6.9676    0.0000 C   0  0
   10.5123    7.3806    0.0000 C   0  0
    9.7906    6.9676    0.0000 C   0  0
    9.0688    7.3806    0.0000 C   0  0
    8.3471    6.9676    0.0000 C   0  0
    7.6253    7.3806    0.0000 C   0  0
    6.9036    6.9676    0.0000 C   0  0
    6.1819    7.3806    0.0000 C   0  0
    5.4601    6.9676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010599

> <Synonyms>
LMGP01010599

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010599

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25510

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010600

> <Synonyms>
LMGP01010600

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010600

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C\C=C\C\C=C\CC

> <MMDid>
25511

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.4283    6.9673    0.0000 C   0  0
   17.7122    7.3795    0.0000 C   0  0
   16.9961    6.9673    0.0000 O   0  0
   16.2802    7.3795    0.0000 C   0  0
   16.2802    8.2072    0.0000 O   0  0
   18.0144    6.2512    0.0000 O   0  0
   15.5641    6.9673    0.0000 C   0  0
   19.1445    7.3808    0.0000 C   0  0
   19.8606    6.9673    0.0000 O   0  0
   21.6335    6.9500    0.0000 O   0  0
   22.3496    6.5365    0.0000 C   0  0
   23.0659    6.9500    0.0000 C   0  0
   23.7820    6.5365    0.0000 N   0  3
   24.4982    6.9500    0.0000 C   0  0
   23.7820    5.7095    0.0000 C   0  0
   24.4982    6.1230    0.0000 C   0  0
   20.8796    7.2570    0.0000 P   0  0
   20.5148    6.6246    0.0000 O   0  5
   20.8796    8.0110    0.0000 O   0  0
   17.2643    5.8280    0.0000 C   0  0
   17.2643    5.0000    0.0000 O   0  0
   16.5483    6.2417    0.0000 C   0  0
   15.8262    5.8278    0.0000 C   0  0
   15.1044    6.2418    0.0000 C   0  0
   14.3827    5.8278    0.0000 C   0  0
   13.6609    6.2418    0.0000 C   0  0
   12.9392    5.8278    0.0000 C   0  0
   12.2174    6.2418    0.0000 C   0  0
   11.4957    5.8278    0.0000 C   0  0
   10.7740    5.8278    0.0000 C   0  0
   10.0522    6.2418    0.0000 C   0  0
    9.3305    5.8278    0.0000 C   0  0
    8.6087    5.8278    0.0000 C   0  0
    7.8870    6.2418    0.0000 C   0  0
    7.1652    5.8278    0.0000 C   0  0
    6.4435    5.8278    0.0000 C   0  0
    5.7217    6.2418    0.0000 C   0  0
    5.0000    5.8278    0.0000 C   0  0
   14.8428    7.3806    0.0000 C   0  0
   14.1211    6.9676    0.0000 C   0  0
   13.3993    7.3806    0.0000 C   0  0
   12.6776    6.9676    0.0000 C   0  0
   11.9558    7.3806    0.0000 C   0  0
   11.2341    6.9676    0.0000 C   0  0
   10.5123    7.3806    0.0000 C   0  0
    9.7906    6.9676    0.0000 C   0  0
    9.0688    7.3806    0.0000 C   0  0
    8.3471    6.9676    0.0000 C   0  0
    7.6253    7.3806    0.0000 C   0  0
    6.9036    6.9676    0.0000 C   0  0
    6.1819    7.3806    0.0000 C   0  0
    5.4601    6.9676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010602

> <Synonyms>
LMGP01010602

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010602

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25512

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010604

> <Synonyms>
LMGP01010604

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010604

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25513

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010605

> <Synonyms>
LMGP01010605

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010605

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25514

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0  1  0  0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0394    6.2386    0.0000 C   0  0
    9.3195    5.8257    0.0000 C   0  0
    8.5995    6.2386    0.0000 C   0  0
    7.8796    5.8257    0.0000 C   0  0
    7.1597    6.2386    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010606

> <Synonyms>
LMGP01010606

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010606

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C=C/C=C\CC

> <MMDid>
25515

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3941    6.9622    0.0000 C   0  0
   17.6799    7.3733    0.0000 C   0  0
   16.9655    6.9622    0.0000 O   0  0
   16.2514    7.3733    0.0000 C   0  0
   16.2514    8.1989    0.0000 O   0  0
   17.9813    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1085    7.3746    0.0000 C   0  0
   19.8228    6.9622    0.0000 O   0  0
   21.5912    6.9450    0.0000 O   0  0
   22.3054    6.5326    0.0000 C   0  0
   23.0198    6.9450    0.0000 C   0  0
   23.7342    6.5326    0.0000 N   0  3
   24.4486    6.9450    0.0000 C   0  0
   23.7342    5.7077    0.0000 C   0  0
   24.4486    6.1201    0.0000 C   0  0
   20.8392    7.2512    0.0000 P   0  0
   20.4753    6.6205    0.0000 O   0  5
   20.8392    8.0033    0.0000 O   0  0
   17.2331    5.8259    0.0000 C   0  0
   17.2331    5.0000    0.0000 O   0  0
   16.5189    6.2385    0.0000 C   0  0
   15.7985    5.8257    0.0000 C   0  0
   15.0786    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0394    6.2386    0.0000 C   0  0
    9.3195    5.8257    0.0000 C   0  0
    8.5995    6.2386    0.0000 C   0  0
    7.8796    5.8257    0.0000 C   0  0
    7.1597    6.2386    0.0000 C   0  0
    6.4398    6.2386    0.0000 C   0  0
    5.7199    5.8257    0.0000 C   0  0
    5.0000    6.2386    0.0000 C   0  0
   14.8177    7.3744    0.0000 C   0  0
   14.0978    6.9625    0.0000 C   0  0
   13.3779    7.3744    0.0000 C   0  0
   12.6580    6.9625    0.0000 C   0  0
   11.9381    7.3744    0.0000 C   0  0
   11.2182    6.9625    0.0000 C   0  0
   10.4983    7.3744    0.0000 C   0  0
    9.7784    6.9625    0.0000 C   0  0
    9.0585    7.3744    0.0000 C   0  0
    8.3385    6.9625    0.0000 C   0  0
    7.6186    7.3744    0.0000 C   0  0
    6.8987    6.9625    0.0000 C   0  0
    6.1788    7.3744    0.0000 C   0  0
    5.4589    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010607

> <Synonyms>
LMGP01010607

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010607

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C=C/C=C\CC

> <MMDid>
25516

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.4629    6.9723    0.0000 C   0  0  1  0  0  0
   17.7450    7.3856    0.0000 C   0  0
   17.0269    6.9723    0.0000 O   0  0
   16.3091    7.3856    0.0000 C   0  0
   16.3091    8.2154    0.0000 O   0  0
   18.0479    6.2545    0.0000 O   0  0
   15.5913    6.9723    0.0000 C   0  0
   19.1810    7.3869    0.0000 C   0  0
   19.8989    6.9723    0.0000 O   0  0
   21.6764    6.9550    0.0000 O   0  0
   22.3944    6.5405    0.0000 C   0  0
   23.1123    6.9550    0.0000 C   0  0
   23.8303    6.5405    0.0000 N   0  3
   24.5484    6.9550    0.0000 C   0  0
   23.8303    5.7113    0.0000 C   0  0
   24.5484    6.1259    0.0000 C   0  0
   20.9205    7.2628    0.0000 P   0  0
   20.5548    6.6288    0.0000 O   0  5
   20.9205    8.0187    0.0000 O   0  0
   17.2959    5.8301    0.0000 C   0  0
   17.2959    5.0000    0.0000 O   0  0
   16.5780    6.2449    0.0000 C   0  0
   15.8540    5.8299    0.0000 C   0  0
   15.1304    6.2450    0.0000 C   0  0
   14.4068    5.8299    0.0000 C   0  0
   13.6832    6.2450    0.0000 C   0  0
   12.9596    5.8299    0.0000 C   0  0
   12.2360    6.2450    0.0000 C   0  0
   11.5123    5.8299    0.0000 C   0  0
   10.7888    5.8299    0.0000 C   0  0
   10.0652    6.2450    0.0000 C   0  0
    9.3416    6.2450    0.0000 C   0  0
    8.6180    5.8299    0.0000 C   0  0
    7.8944    5.8299    0.0000 C   0  0
    7.1708    6.2450    0.0000 C   0  0
    6.4472    6.2450    0.0000 C   0  0
    5.7236    5.8299    0.0000 C   0  0
    5.0000    6.2450    0.0000 C   0  0
   14.8681    7.3867    0.0000 C   0  0
   14.1445    6.9726    0.0000 C   0  0
   13.4209    7.3867    0.0000 C   0  0
   12.6973    6.9726    0.0000 C   0  0
   11.9736    7.3867    0.0000 C   0  0
   11.2500    6.9726    0.0000 C   0  0
   10.5265    7.3867    0.0000 C   0  0
    9.8029    6.9726    0.0000 C   0  0
    9.0793    7.3867    0.0000 C   0  0
    8.3557    6.9726    0.0000 C   0  0
    7.6321    7.3867    0.0000 C   0  0
    6.9085    6.9726    0.0000 C   0  0
    6.1849    7.3867    0.0000 C   0  0
    5.4613    6.9726    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010608

> <Synonyms>
LMGP01010608

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010608

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C\C=C/C=C\CC

> <MMDid>
25517

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
    6.8829    7.3546    0.0000 C   0  0
    6.1690    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010609

> <Synonyms>
LMGP01010609

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010609

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25518

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    5.8188    0.0000 C   0  0
   10.7111    6.2283    0.0000 C   0  0
    9.9972    5.8188    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
    6.8829    7.3546    0.0000 C   0  0
    6.1690    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010610

> <Synonyms>
LMGP01010610

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010610

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC

> <MMDid>
25519

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    5.8188    0.0000 C   0  0
   10.7111    6.2283    0.0000 C   0  0
    9.9972    5.8188    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    5.8188    0.0000 C   0  0
    6.4278    6.2283    0.0000 C   0  0
    5.7139    5.8188    0.0000 C   0  0
    5.0000    6.2283    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
    6.8829    7.3546    0.0000 C   0  0
    6.1690    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010611

> <Synonyms>
LMGP01010611

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010611

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CCC

> <MMDid>
25520

> <Molecular_Formula>
C43H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.562156

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8739    6.9529    0.0000 C   0  0  1  0  0  0
   17.1630    7.3621    0.0000 C   0  0
   16.4520    6.9529    0.0000 O   0  0
   15.7413    7.3621    0.0000 C   0  0
   15.7413    8.1838    0.0000 O   0  0
   17.4630    6.2421    0.0000 O   0  0
   15.0305    6.9529    0.0000 C   0  0
   18.5849    7.3634    0.0000 C   0  0
   19.2958    6.9529    0.0000 O   0  0
   21.0558    6.9358    0.0000 O   0  0
   21.7667    6.5253    0.0000 C   0  0
   22.4777    6.9358    0.0000 C   0  0
   23.1886    6.5253    0.0000 N   0  3
   23.8996    6.9358    0.0000 C   0  0
   23.1886    5.7044    0.0000 C   0  0
   23.8996    6.1148    0.0000 C   0  0
   20.3073    7.2405    0.0000 P   0  0
   19.9452    6.6128    0.0000 O   0  5
   20.3073    7.9891    0.0000 O   0  0
   16.7183    5.8220    0.0000 C   0  0
   16.7183    5.0000    0.0000 O   0  0
   16.0075    6.2327    0.0000 C   0  0
   14.3144    7.3632    0.0000 C   0  0
   13.5979    6.9532    0.0000 C   0  0
   12.8814    7.3632    0.0000 C   0  0
   12.1649    6.9532    0.0000 C   0  0
   11.4484    7.3632    0.0000 C   0  0
   10.7319    6.9532    0.0000 C   0  0
   10.0154    7.3632    0.0000 C   0  0
    9.2989    6.9532    0.0000 C   0  0
    8.5825    7.3632    0.0000 C   0  0
    7.8660    6.9532    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4330    6.9532    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010612

> <Synonyms>
LMGP01010612

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010612

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25521

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8739    6.9529    0.0000 C   0  0  2  0  0  0
   17.1630    7.3621    0.0000 C   0  0
   16.4520    6.9529    0.0000 O   0  0
   15.7413    7.3621    0.0000 C   0  0
   15.7413    8.1838    0.0000 O   0  0
   17.4630    6.2421    0.0000 O   0  0
   15.0305    6.9529    0.0000 C   0  0
   18.5849    7.3634    0.0000 C   0  0
   19.2958    6.9529    0.0000 O   0  0
   21.0558    6.9358    0.0000 O   0  0
   21.7667    6.5253    0.0000 C   0  0
   22.4777    6.9358    0.0000 C   0  0
   23.1886    6.5253    0.0000 N   0  3
   23.8996    6.9358    0.0000 C   0  0
   23.1886    5.7044    0.0000 C   0  0
   23.8996    6.1148    0.0000 C   0  0
   20.3073    7.2405    0.0000 P   0  0
   19.9452    6.6128    0.0000 O   0  5
   20.3073    7.9891    0.0000 O   0  0
   16.7183    5.8220    0.0000 C   0  0
   16.7183    5.0000    0.0000 O   0  0
   16.0075    6.2327    0.0000 C   0  0
   14.3144    7.3632    0.0000 C   0  0
   13.5979    6.9532    0.0000 C   0  0
   12.8814    7.3632    0.0000 C   0  0
   12.1649    6.9532    0.0000 C   0  0
   11.4484    7.3632    0.0000 C   0  0
   10.7319    6.9532    0.0000 C   0  0
   10.0154    7.3632    0.0000 C   0  0
    9.2989    6.9532    0.0000 C   0  0
    8.5825    7.3632    0.0000 C   0  0
    7.8660    6.9532    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4330    6.9532    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010613

> <Synonyms>
LMGP01010613

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010613

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25522

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8739    6.9529    0.0000 C   0  0
   17.1630    7.3621    0.0000 C   0  0
   16.4520    6.9529    0.0000 O   0  0
   15.7413    7.3621    0.0000 C   0  0
   15.7413    8.1838    0.0000 O   0  0
   17.4630    6.2421    0.0000 O   0  0
   15.0305    6.9529    0.0000 C   0  0
   18.5849    7.3634    0.0000 C   0  0
   19.2958    6.9529    0.0000 O   0  0
   21.0558    6.9358    0.0000 O   0  0
   21.7667    6.5253    0.0000 C   0  0
   22.4777    6.9358    0.0000 C   0  0
   23.1886    6.5253    0.0000 N   0  3
   23.8996    6.9358    0.0000 C   0  0
   23.1886    5.7044    0.0000 C   0  0
   23.8996    6.1148    0.0000 C   0  0
   20.3073    7.2405    0.0000 P   0  0
   19.9452    6.6128    0.0000 O   0  5
   20.3073    7.9891    0.0000 O   0  0
   16.7183    5.8220    0.0000 C   0  0
   16.7183    5.0000    0.0000 O   0  0
   16.0075    6.2327    0.0000 C   0  0
   14.3144    7.3632    0.0000 C   0  0
   13.5979    6.9532    0.0000 C   0  0
   12.8814    7.3632    0.0000 C   0  0
   12.1649    6.9532    0.0000 C   0  0
   11.4484    7.3632    0.0000 C   0  0
   10.7319    6.9532    0.0000 C   0  0
   10.0154    7.3632    0.0000 C   0  0
    9.2989    6.9532    0.0000 C   0  0
    8.5825    7.3632    0.0000 C   0  0
    7.8660    6.9532    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4330    6.9532    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010614

> <Synonyms>
LMGP01010614

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010614

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25523

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010617

> <Synonyms>
LMGP01010617

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010617

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25524

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010618

> <Synonyms>
LMGP01010618

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010618

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25525

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010619

> <Synonyms>
LMGP01010619

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010619

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\C\C=C\CCCCC

> <MMDid>
25526

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010620

> <Synonyms>
LMGP01010620

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010620

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\C\C=C\C\C=C\CC

> <MMDid>
25527

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010621

> <Synonyms>
LMGP01010621

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010621

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\CCCCCCCC

> <MMDid>
25528

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010623

> <Synonyms>
LMGP01010623

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010623

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
25529

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010624

> <Synonyms>
LMGP01010624

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010624

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25530

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  2  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010625

> <Synonyms>
LMGP01010625

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010625

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25531

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010626

> <Synonyms>
LMGP01010626

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010626

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25532

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010628

> <Synonyms>
LMGP01010628

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010628

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25533

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010629

> <Synonyms>
LMGP01010629

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010629

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25534

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010630

> <Synonyms>
LMGP01010630

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010630

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25535

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010631

> <Synonyms>
LMGP01010631

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010631

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25536

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010632

> <Synonyms>
LMGP01010632

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010632

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <MMDid>
25537

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010634

> <Synonyms>
LMGP01010634

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010634

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25538

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
    8.7564    6.8165    0.0000 C   0  0
    8.0901    7.1977    0.0000 C   0  0
    7.4237    6.8165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010635

> <Synonyms>
LMGP01010635

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010635

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25539

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010637

> <Synonyms>
LMGP01010637

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010637

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25540

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010639

> <Synonyms>
LMGP01010639

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010639

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25541

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010640

> <Synonyms>
LMGP01010640

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010640

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25542

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010641

> <Synonyms>
LMGP01010641

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010641

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25543

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010643

> <Synonyms>
LMGP01010643

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010643

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25544

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010644

> <Synonyms>
LMGP01010644

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010644

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25545

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010646

> <Synonyms>
LMGP01010646

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010646

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25546

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010648

> <Synonyms>
LMGP01010648

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010648

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25547

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    5.7396    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010649

> <Synonyms>
LMGP01010649

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010649

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C\CCC

> <MMDid>
25548

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010650

> <Synonyms>
LMGP01010650

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010650

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <MMDid>
25549

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010651

> <Synonyms>
LMGP01010651

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010651

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <MMDid>
25550

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  2  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010653

> <Synonyms>
LMGP01010653

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010653

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25551

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010654

> <Synonyms>
LMGP01010654

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010654

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25552

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010655

> <Synonyms>
LMGP01010655

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010655

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25553

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010656

> <Synonyms>
LMGP01010656

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010656

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <MMDid>
25554

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010658

> <Synonyms>
LMGP01010658

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010658

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC

> <MMDid>
25555

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0  2  0  0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    5.6948    0.0000 C   0  0
    9.2404    6.0423    0.0000 C   0  0
    8.6347    5.6948    0.0000 C   0  0
    8.0289    6.0423    0.0000 C   0  0
    7.4231    5.6948    0.0000 C   0  0
    6.8173    6.0423    0.0000 C   0  0
    6.2115    5.6948    0.0000 C   0  0
    5.6058    6.0423    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010660

> <Synonyms>
LMGP01010660

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010660

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25556

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    5.6948    0.0000 C   0  0
    9.2404    6.0423    0.0000 C   0  0
    8.6347    5.6948    0.0000 C   0  0
    8.0289    6.0423    0.0000 C   0  0
    7.4231    5.6948    0.0000 C   0  0
    6.8173    6.0423    0.0000 C   0  0
    6.2115    5.6948    0.0000 C   0  0
    5.6058    6.0423    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010661

> <Synonyms>
LMGP01010661

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010661

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25557

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010662

> <Synonyms>
LMGP01010662

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010662

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25558

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010663

> <Synonyms>
LMGP01010663

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010663

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25559

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010664

> <Synonyms>
LMGP01010664

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010664

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25560

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.6551    0.0000 C   0  0
   15.8523    5.9827    0.0000 C   0  0
   15.2811    5.6551    0.0000 C   0  0
   14.7100    5.9827    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010665

> <Synonyms>
LMGP01010665

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010665

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25561

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   17.8737    6.9530    0.0000 C   0  0  1  0  0  0
   17.1629    7.3621    0.0000 C   0  0
   16.4518    6.9530    0.0000 O   0  0
   15.7411    7.3621    0.0000 C   0  0
   15.7411    8.1838    0.0000 O   0  0
   17.4628    6.2421    0.0000 O   0  0
   15.0304    6.9530    0.0000 C   0  0
   18.5847    7.3634    0.0000 C   0  0
   19.2956    6.9530    0.0000 O   0  0
   21.0556    6.9358    0.0000 O   0  0
   21.7665    6.5253    0.0000 C   0  0
   22.4775    6.9358    0.0000 C   0  0
   23.1884    6.5253    0.0000 N   0  3
   23.8994    6.9358    0.0000 C   0  0
   23.1884    5.7043    0.0000 C   0  0
   23.8994    6.1148    0.0000 C   0  0
   20.3071    7.2405    0.0000 P   0  0
   19.9450    6.6127    0.0000 O   0  5
   20.3071    7.9890    0.0000 O   0  0
   16.7181    5.8219    0.0000 C   0  0
   16.7181    5.0000    0.0000 O   0  0
   16.0073    6.2326    0.0000 C   0  0
   15.2905    5.8217    0.0000 C   0  0
   14.3143    7.3632    0.0000 C   0  0
   13.5978    6.9533    0.0000 C   0  0
   12.8813    7.3632    0.0000 C   0  0
   12.1648    6.9533    0.0000 C   0  0
   11.4483    7.3632    0.0000 C   0  0
   10.7319    6.9533    0.0000 C   0  0
   10.0153    7.3632    0.0000 C   0  0
    9.2989    6.9533    0.0000 C   0  0
    8.5824    7.3632    0.0000 C   0  0
    7.8659    6.9533    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4329    6.9533    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010666

> <Synonyms>
LMGP01010666

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010666

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
25562

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   17.8737    6.9530    0.0000 C   0  0
   17.1629    7.3621    0.0000 C   0  0
   16.4518    6.9530    0.0000 O   0  0
   15.7411    7.3621    0.0000 C   0  0
   15.7411    8.1838    0.0000 O   0  0
   17.4628    6.2421    0.0000 O   0  0
   15.0304    6.9530    0.0000 C   0  0
   18.5847    7.3634    0.0000 C   0  0
   19.2956    6.9530    0.0000 O   0  0
   21.0556    6.9358    0.0000 O   0  0
   21.7665    6.5253    0.0000 C   0  0
   22.4775    6.9358    0.0000 C   0  0
   23.1884    6.5253    0.0000 N   0  3
   23.8994    6.9358    0.0000 C   0  0
   23.1884    5.7043    0.0000 C   0  0
   23.8994    6.1148    0.0000 C   0  0
   20.3071    7.2405    0.0000 P   0  0
   19.9450    6.6127    0.0000 O   0  5
   20.3071    7.9890    0.0000 O   0  0
   16.7181    5.8219    0.0000 C   0  0
   16.7181    5.0000    0.0000 O   0  0
   16.0073    6.2326    0.0000 C   0  0
   15.2905    5.8217    0.0000 C   0  0
   14.3143    7.3632    0.0000 C   0  0
   13.5978    6.9533    0.0000 C   0  0
   12.8813    7.3632    0.0000 C   0  0
   12.1648    6.9533    0.0000 C   0  0
   11.4483    7.3632    0.0000 C   0  0
   10.7319    6.9533    0.0000 C   0  0
   10.0153    7.3632    0.0000 C   0  0
    9.2989    6.9533    0.0000 C   0  0
    8.5824    7.3632    0.0000 C   0  0
    7.8659    6.9533    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4329    6.9533    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010667

> <Synonyms>
LMGP01010667

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010667

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
25563

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   17.8737    6.9530    0.0000 C   0  0  1  0  0  0
   17.1629    7.3621    0.0000 C   0  0
   16.4518    6.9530    0.0000 O   0  0
   15.7411    7.3621    0.0000 C   0  0
   15.7411    8.1838    0.0000 O   0  0
   17.4628    6.2421    0.0000 O   0  0
   15.0304    6.9530    0.0000 C   0  0
   18.5847    7.3634    0.0000 C   0  0
   19.2956    6.9530    0.0000 O   0  0
   21.0556    6.9358    0.0000 O   0  0
   21.7665    6.5253    0.0000 C   0  0
   22.4775    6.9358    0.0000 C   0  0
   23.1884    6.5253    0.0000 N   0  3
   23.8994    6.9358    0.0000 C   0  0
   23.1884    5.7043    0.0000 C   0  0
   23.8994    6.1148    0.0000 C   0  0
   20.3071    7.2405    0.0000 P   0  0
   19.9450    6.6127    0.0000 O   0  5
   20.3071    7.9890    0.0000 O   0  0
   16.7181    5.8219    0.0000 C   0  0
   16.7181    5.0000    0.0000 O   0  0
   16.0073    6.2326    0.0000 C   0  0
   15.2905    5.8217    0.0000 C   0  0
   14.3143    7.3632    0.0000 C   0  0
   13.5978    6.9533    0.0000 C   0  0
   12.8813    7.3632    0.0000 C   0  0
   12.1648    6.9533    0.0000 C   0  0
   11.4483    7.3632    0.0000 C   0  0
   10.7319    6.9533    0.0000 C   0  0
   10.0153    7.3632    0.0000 C   0  0
    9.2989    6.9533    0.0000 C   0  0
    8.5824    7.3632    0.0000 C   0  0
    7.8659    6.9533    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4329    6.9533    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010668

> <Synonyms>
LMGP01010668

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010668

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=C

> <MMDid>
25564

> <Molecular_Formula>
C27H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.343056

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   17.8727    6.9528    0.0000 C   0  0  1  0  0  0
   17.1619    7.3620    0.0000 C   0  0
   16.4510    6.9528    0.0000 O   0  0
   15.7403    7.3620    0.0000 C   0  0
   15.7403    8.1835    0.0000 O   0  0
   17.4619    6.2420    0.0000 O   0  0
   15.0295    6.9528    0.0000 C   0  0
   18.5837    7.3633    0.0000 C   0  0
   19.2945    6.9528    0.0000 O   0  0
   21.0543    6.9357    0.0000 O   0  0
   21.7652    6.5252    0.0000 C   0  0
   22.4761    6.9357    0.0000 C   0  0
   23.1870    6.5252    0.0000 N   0  3
   23.8980    6.9357    0.0000 C   0  0
   23.1870    5.7043    0.0000 C   0  0
   23.8980    6.1148    0.0000 C   0  0
   20.3059    7.2404    0.0000 P   0  0
   19.9438    6.6127    0.0000 O   0  5
   20.3059    7.9887    0.0000 O   0  0
   16.7173    5.8219    0.0000 C   0  0
   16.7173    5.0000    0.0000 O   0  0
   16.0065    6.2326    0.0000 C   0  0
   15.2897    5.8217    0.0000 C   0  0
   14.5732    6.2327    0.0000 C   0  0
   14.3135    7.3631    0.0000 C   0  0
   13.5971    6.9531    0.0000 C   0  0
   12.8807    7.3631    0.0000 C   0  0
   12.1643    6.9531    0.0000 C   0  0
   11.4479    7.3631    0.0000 C   0  0
   10.7314    6.9531    0.0000 C   0  0
   10.0150    7.3631    0.0000 C   0  0
    9.2985    6.9531    0.0000 C   0  0
    8.5821    7.3631    0.0000 C   0  0
    7.8658    6.9531    0.0000 C   0  0
    7.1493    7.3631    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3631    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010669

> <Synonyms>
LMGP01010669

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010669

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25565

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   17.8727    6.9528    0.0000 C   0  0  2  0  0  0
   17.1619    7.3620    0.0000 C   0  0
   16.4510    6.9528    0.0000 O   0  0
   15.7403    7.3620    0.0000 C   0  0
   15.7403    8.1835    0.0000 O   0  0
   17.4619    6.2420    0.0000 O   0  0
   15.0295    6.9528    0.0000 C   0  0
   18.5837    7.3633    0.0000 C   0  0
   19.2945    6.9528    0.0000 O   0  0
   21.0543    6.9357    0.0000 O   0  0
   21.7652    6.5252    0.0000 C   0  0
   22.4761    6.9357    0.0000 C   0  0
   23.1870    6.5252    0.0000 N   0  3
   23.8980    6.9357    0.0000 C   0  0
   23.1870    5.7043    0.0000 C   0  0
   23.8980    6.1148    0.0000 C   0  0
   20.3059    7.2404    0.0000 P   0  0
   19.9438    6.6127    0.0000 O   0  5
   20.3059    7.9887    0.0000 O   0  0
   16.7173    5.8219    0.0000 C   0  0
   16.7173    5.0000    0.0000 O   0  0
   16.0065    6.2326    0.0000 C   0  0
   15.2897    5.8217    0.0000 C   0  0
   14.5732    6.2327    0.0000 C   0  0
   14.3135    7.3631    0.0000 C   0  0
   13.5971    6.9531    0.0000 C   0  0
   12.8807    7.3631    0.0000 C   0  0
   12.1643    6.9531    0.0000 C   0  0
   11.4479    7.3631    0.0000 C   0  0
   10.7314    6.9531    0.0000 C   0  0
   10.0150    7.3631    0.0000 C   0  0
    9.2985    6.9531    0.0000 C   0  0
    8.5821    7.3631    0.0000 C   0  0
    7.8658    6.9531    0.0000 C   0  0
    7.1493    7.3631    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3631    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010670

> <Synonyms>
LMGP01010670

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010670

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25566

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   17.8727    6.9528    0.0000 C   0  0
   17.1619    7.3620    0.0000 C   0  0
   16.4510    6.9528    0.0000 O   0  0
   15.7403    7.3620    0.0000 C   0  0
   15.7403    8.1835    0.0000 O   0  0
   17.4619    6.2420    0.0000 O   0  0
   15.0295    6.9528    0.0000 C   0  0
   18.5837    7.3633    0.0000 C   0  0
   19.2945    6.9528    0.0000 O   0  0
   21.0543    6.9357    0.0000 O   0  0
   21.7652    6.5252    0.0000 C   0  0
   22.4761    6.9357    0.0000 C   0  0
   23.1870    6.5252    0.0000 N   0  3
   23.8980    6.9357    0.0000 C   0  0
   23.1870    5.7043    0.0000 C   0  0
   23.8980    6.1148    0.0000 C   0  0
   20.3059    7.2404    0.0000 P   0  0
   19.9438    6.6127    0.0000 O   0  5
   20.3059    7.9887    0.0000 O   0  0
   16.7173    5.8219    0.0000 C   0  0
   16.7173    5.0000    0.0000 O   0  0
   16.0065    6.2326    0.0000 C   0  0
   15.2897    5.8217    0.0000 C   0  0
   14.5732    6.2327    0.0000 C   0  0
   14.3135    7.3631    0.0000 C   0  0
   13.5971    6.9531    0.0000 C   0  0
   12.8807    7.3631    0.0000 C   0  0
   12.1643    6.9531    0.0000 C   0  0
   11.4479    7.3631    0.0000 C   0  0
   10.7314    6.9531    0.0000 C   0  0
   10.0150    7.3631    0.0000 C   0  0
    9.2985    6.9531    0.0000 C   0  0
    8.5821    7.3631    0.0000 C   0  0
    7.8658    6.9531    0.0000 C   0  0
    7.1493    7.3631    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3631    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010671

> <Synonyms>
LMGP01010671

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010671

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25567

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   17.8724    6.9527    0.0000 C   0  0  1  0  0  0
   17.1617    7.3619    0.0000 C   0  0
   16.4507    6.9527    0.0000 O   0  0
   15.7401    7.3619    0.0000 C   0  0
   15.7401    8.1835    0.0000 O   0  0
   17.4616    6.2420    0.0000 O   0  0
   15.0294    6.9527    0.0000 C   0  0
   18.5834    7.3632    0.0000 C   0  0
   19.2941    6.9527    0.0000 O   0  0
   21.0539    6.9356    0.0000 O   0  0
   21.7648    6.5252    0.0000 C   0  0
   22.4757    6.9356    0.0000 C   0  0
   23.1866    6.5252    0.0000 N   0  3
   23.8975    6.9356    0.0000 C   0  0
   23.1866    5.7043    0.0000 C   0  0
   23.8975    6.1147    0.0000 C   0  0
   20.3056    7.2403    0.0000 P   0  0
   19.9435    6.6126    0.0000 O   0  5
   20.3056    7.9888    0.0000 O   0  0
   16.7170    5.8219    0.0000 C   0  0
   16.7170    5.0000    0.0000 O   0  0
   16.0063    6.2325    0.0000 C   0  0
   15.2895    5.8217    0.0000 C   0  0
   14.5730    6.2326    0.0000 C   0  0
   13.8566    5.8217    0.0000 C   0  0
   14.3133    7.3630    0.0000 C   0  0
   13.5969    6.9530    0.0000 C   0  0
   12.8805    7.3630    0.0000 C   0  0
   12.1641    6.9530    0.0000 C   0  0
   11.4477    7.3630    0.0000 C   0  0
   10.7312    6.9530    0.0000 C   0  0
   10.0148    7.3630    0.0000 C   0  0
    9.2985    6.9530    0.0000 C   0  0
    8.5821    7.3630    0.0000 C   0  0
    7.8657    6.9530    0.0000 C   0  0
    7.1493    7.3630    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010672

> <Synonyms>
LMGP01010672

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010672

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
25568

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   17.8724    6.9527    0.0000 C   0  0  1  0  0  0
   17.1617    7.3619    0.0000 C   0  0
   16.4507    6.9527    0.0000 O   0  0
   15.7401    7.3619    0.0000 C   0  0
   15.7401    8.1835    0.0000 O   0  0
   17.4616    6.2420    0.0000 O   0  0
   15.0294    6.9527    0.0000 C   0  0
   18.5834    7.3632    0.0000 C   0  0
   19.2941    6.9527    0.0000 O   0  0
   21.0539    6.9356    0.0000 O   0  0
   21.7648    6.5252    0.0000 C   0  0
   22.4757    6.9356    0.0000 C   0  0
   23.1866    6.5252    0.0000 N   0  3
   23.8975    6.9356    0.0000 C   0  0
   23.1866    5.7043    0.0000 C   0  0
   23.8975    6.1147    0.0000 C   0  0
   20.3056    7.2403    0.0000 P   0  0
   19.9435    6.6126    0.0000 O   0  5
   20.3056    7.9888    0.0000 O   0  0
   16.7170    5.8219    0.0000 C   0  0
   16.7170    5.0000    0.0000 O   0  0
   16.0063    6.2325    0.0000 C   0  0
   15.2895    5.8217    0.0000 C   0  0
   14.5730    6.2326    0.0000 C   0  0
   13.8566    5.8217    0.0000 C   0  0
   14.3133    7.3630    0.0000 C   0  0
   13.5969    6.9530    0.0000 C   0  0
   12.8805    7.3630    0.0000 C   0  0
   12.1641    6.9530    0.0000 C   0  0
   11.4477    7.3630    0.0000 C   0  0
   10.7312    6.9530    0.0000 C   0  0
   10.0148    7.3630    0.0000 C   0  0
    9.2985    6.9530    0.0000 C   0  0
    8.5821    7.3630    0.0000 C   0  0
    7.8657    6.9530    0.0000 C   0  0
    7.1493    7.3630    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010673

> <Synonyms>
LMGP01010673

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010673

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=C

> <MMDid>
25569

> <Molecular_Formula>
C29H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.374356

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   17.8724    6.9527    0.0000 C   0  0  1  0  0  0
   17.1617    7.3618    0.0000 C   0  0
   16.4507    6.9527    0.0000 O   0  0
   15.7401    7.3618    0.0000 C   0  0
   15.7401    8.1834    0.0000 O   0  0
   17.4615    6.2420    0.0000 O   0  0
   15.0293    6.9527    0.0000 C   0  0
   18.5833    7.3631    0.0000 C   0  0
   19.2941    6.9527    0.0000 O   0  0
   21.0539    6.9356    0.0000 O   0  0
   21.7647    6.5251    0.0000 C   0  0
   22.4757    6.9356    0.0000 C   0  0
   23.1866    6.5251    0.0000 N   0  3
   23.8975    6.9356    0.0000 C   0  0
   23.1866    5.7043    0.0000 C   0  0
   23.8975    6.1147    0.0000 C   0  0
   20.3056    7.2402    0.0000 P   0  0
   19.9435    6.6126    0.0000 O   0  5
   20.3056    7.9887    0.0000 O   0  0
   16.7170    5.8219    0.0000 C   0  0
   16.7170    5.0000    0.0000 O   0  0
   16.0063    6.2325    0.0000 C   0  0
   15.2895    5.8217    0.0000 C   0  0
   14.5730    6.2326    0.0000 C   0  0
   13.8566    5.8217    0.0000 C   0  0
   13.1402    6.2326    0.0000 C   0  0
   14.3133    7.3629    0.0000 C   0  0
   13.5969    6.9530    0.0000 C   0  0
   12.8805    7.3629    0.0000 C   0  0
   12.1641    6.9530    0.0000 C   0  0
   11.4477    7.3629    0.0000 C   0  0
   10.7313    6.9530    0.0000 C   0  0
   10.0149    7.3629    0.0000 C   0  0
    9.2985    6.9530    0.0000 C   0  0
    8.5821    7.3629    0.0000 C   0  0
    7.8656    6.9530    0.0000 C   0  0
    7.1492    7.3629    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3629    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010674

> <Synonyms>
LMGP01010674

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010674

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
25570

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   17.8724    6.9527    0.0000 C   0  0  2  0  0  0
   17.1617    7.3618    0.0000 C   0  0
   16.4507    6.9527    0.0000 O   0  0
   15.7401    7.3618    0.0000 C   0  0
   15.7401    8.1834    0.0000 O   0  0
   17.4615    6.2420    0.0000 O   0  0
   15.0293    6.9527    0.0000 C   0  0
   18.5833    7.3631    0.0000 C   0  0
   19.2941    6.9527    0.0000 O   0  0
   21.0539    6.9356    0.0000 O   0  0
   21.7647    6.5251    0.0000 C   0  0
   22.4757    6.9356    0.0000 C   0  0
   23.1866    6.5251    0.0000 N   0  3
   23.8975    6.9356    0.0000 C   0  0
   23.1866    5.7043    0.0000 C   0  0
   23.8975    6.1147    0.0000 C   0  0
   20.3056    7.2402    0.0000 P   0  0
   19.9435    6.6126    0.0000 O   0  5
   20.3056    7.9887    0.0000 O   0  0
   16.7170    5.8219    0.0000 C   0  0
   16.7170    5.0000    0.0000 O   0  0
   16.0063    6.2325    0.0000 C   0  0
   15.2895    5.8217    0.0000 C   0  0
   14.5730    6.2326    0.0000 C   0  0
   13.8566    5.8217    0.0000 C   0  0
   13.1402    6.2326    0.0000 C   0  0
   14.3133    7.3629    0.0000 C   0  0
   13.5969    6.9530    0.0000 C   0  0
   12.8805    7.3629    0.0000 C   0  0
   12.1641    6.9530    0.0000 C   0  0
   11.4477    7.3629    0.0000 C   0  0
   10.7313    6.9530    0.0000 C   0  0
   10.0149    7.3629    0.0000 C   0  0
    9.2985    6.9530    0.0000 C   0  0
    8.5821    7.3629    0.0000 C   0  0
    7.8656    6.9530    0.0000 C   0  0
    7.1492    7.3629    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3629    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010675

> <Synonyms>
LMGP01010675

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010675

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
25571

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   17.8724    6.9527    0.0000 C   0  0
   17.1617    7.3618    0.0000 C   0  0
   16.4507    6.9527    0.0000 O   0  0
   15.7401    7.3618    0.0000 C   0  0
   15.7401    8.1834    0.0000 O   0  0
   17.4615    6.2420    0.0000 O   0  0
   15.0293    6.9527    0.0000 C   0  0
   18.5833    7.3631    0.0000 C   0  0
   19.2941    6.9527    0.0000 O   0  0
   21.0539    6.9356    0.0000 O   0  0
   21.7647    6.5251    0.0000 C   0  0
   22.4757    6.9356    0.0000 C   0  0
   23.1866    6.5251    0.0000 N   0  3
   23.8975    6.9356    0.0000 C   0  0
   23.1866    5.7043    0.0000 C   0  0
   23.8975    6.1147    0.0000 C   0  0
   20.3056    7.2402    0.0000 P   0  0
   19.9435    6.6126    0.0000 O   0  5
   20.3056    7.9887    0.0000 O   0  0
   16.7170    5.8219    0.0000 C   0  0
   16.7170    5.0000    0.0000 O   0  0
   16.0063    6.2325    0.0000 C   0  0
   15.2895    5.8217    0.0000 C   0  0
   14.5730    6.2326    0.0000 C   0  0
   13.8566    5.8217    0.0000 C   0  0
   13.1402    6.2326    0.0000 C   0  0
   14.3133    7.3629    0.0000 C   0  0
   13.5969    6.9530    0.0000 C   0  0
   12.8805    7.3629    0.0000 C   0  0
   12.1641    6.9530    0.0000 C   0  0
   11.4477    7.3629    0.0000 C   0  0
   10.7313    6.9530    0.0000 C   0  0
   10.0149    7.3629    0.0000 C   0  0
    9.2985    6.9530    0.0000 C   0  0
    8.5821    7.3629    0.0000 C   0  0
    7.8656    6.9530    0.0000 C   0  0
    7.1492    7.3629    0.0000 C   0  0
    6.4328    6.9530    0.0000 C   0  0
    5.7164    7.3629    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010676

> <Synonyms>
LMGP01010676

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010676

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
25572

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   17.8712    6.9525    0.0000 C   0  0  1  0  0  0
   17.1605    7.3616    0.0000 C   0  0
   16.4497    6.9525    0.0000 O   0  0
   15.7391    7.3616    0.0000 C   0  0
   15.7391    8.1832    0.0000 O   0  0
   17.4604    6.2419    0.0000 O   0  0
   15.0284    6.9525    0.0000 C   0  0
   18.5821    7.3629    0.0000 C   0  0
   19.2929    6.9525    0.0000 O   0  0
   21.0525    6.9354    0.0000 O   0  0
   21.7633    6.5250    0.0000 C   0  0
   22.4741    6.9354    0.0000 C   0  0
   23.1850    6.5250    0.0000 N   0  3
   23.8959    6.9354    0.0000 C   0  0
   23.1850    5.7042    0.0000 C   0  0
   23.8959    6.1146    0.0000 C   0  0
   20.3042    7.2401    0.0000 P   0  0
   19.9421    6.6125    0.0000 O   0  5
   20.3042    7.9884    0.0000 O   0  0
   16.7159    5.8218    0.0000 C   0  0
   16.7159    5.0000    0.0000 O   0  0
   16.0052    6.2324    0.0000 C   0  0
   15.2885    5.8216    0.0000 C   0  0
   14.5722    6.2325    0.0000 C   0  0
   13.8558    5.8216    0.0000 C   0  0
   13.1395    6.2325    0.0000 C   0  0
   12.4231    5.8216    0.0000 C   0  0
   11.7068    6.2325    0.0000 C   0  0
   10.9904    5.8216    0.0000 C   0  0
   14.3125    7.3627    0.0000 C   0  0
   13.5961    6.9528    0.0000 C   0  0
   12.8798    7.3627    0.0000 C   0  0
   12.1634    6.9528    0.0000 C   0  0
   11.4471    7.3627    0.0000 C   0  0
   10.7308    6.9528    0.0000 C   0  0
   10.0144    7.3627    0.0000 C   0  0
    9.2981    6.9528    0.0000 C   0  0
    8.5817    7.3627    0.0000 C   0  0
    7.8654    6.9528    0.0000 C   0  0
    7.1490    7.3627    0.0000 C   0  0
    6.4327    6.9528    0.0000 C   0  0
    5.7163    7.3627    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010677

> <Synonyms>
LMGP01010677

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010677

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25573

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3939    6.9622    0.0000 C   0  0  1  0  0  0
   17.6797    7.3733    0.0000 C   0  0
   16.9654    6.9622    0.0000 O   0  0
   16.2513    7.3733    0.0000 C   0  0
   16.2513    8.1989    0.0000 O   0  0
   17.9811    6.2480    0.0000 O   0  0
   15.5371    6.9622    0.0000 C   0  0
   19.1084    7.3746    0.0000 C   0  0
   19.8227    6.9622    0.0000 O   0  0
   21.5910    6.9450    0.0000 O   0  0
   22.3053    6.5326    0.0000 C   0  0
   23.0197    6.9450    0.0000 C   0  0
   23.7340    6.5326    0.0000 N   0  3
   24.4484    6.9450    0.0000 C   0  0
   23.7340    5.7077    0.0000 C   0  0
   24.4484    6.1201    0.0000 C   0  0
   20.8391    7.2512    0.0000 P   0  0
   20.4752    6.6204    0.0000 O   0  5
   20.8391    8.0032    0.0000 O   0  0
   17.2329    5.8259    0.0000 C   0  0
   17.2329    5.0000    0.0000 O   0  0
   16.5187    6.2385    0.0000 C   0  0
   15.7984    5.8257    0.0000 C   0  0
   15.0785    6.2386    0.0000 C   0  0
   14.3587    5.8257    0.0000 C   0  0
   13.6388    6.2386    0.0000 C   0  0
   12.9189    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0393    6.2386    0.0000 C   0  0
    9.3193    5.8257    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8796    5.8257    0.0000 C   0  0
    7.1597    6.2386    0.0000 C   0  0
    6.4398    5.8257    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   14.8176    6.9625    0.0000 C   0  0
   14.0977    7.3744    0.0000 C   0  0
   13.3778    6.9625    0.0000 C   0  0
   12.6579    7.3744    0.0000 C   0  0
   11.9380    6.9625    0.0000 C   0  0
   11.2181    7.3744    0.0000 C   0  0
   10.4983    6.9625    0.0000 C   0  0
    9.7784    7.3744    0.0000 C   0  0
    9.0584    6.9625    0.0000 C   0  0
    8.3385    7.3744    0.0000 C   0  0
    7.6186    6.9625    0.0000 C   0  0
    6.8987    7.3744    0.0000 C   0  0
    6.1788    6.9625    0.0000 C   0  0
    5.4589    7.3744    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010678

> <Synonyms>
LMGP01010678

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010678

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25574

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9573    0.0000 C   0  0
   17.6475    7.3674    0.0000 C   0  0
   16.9350    6.9573    0.0000 O   0  0
   16.2226    7.3674    0.0000 C   0  0
   16.2226    8.1908    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5103    6.9573    0.0000 C   0  0
   19.0725    7.3686    0.0000 C   0  0
   19.7849    6.9573    0.0000 O   0  0
   21.5488    6.9401    0.0000 O   0  0
   22.2613    6.5286    0.0000 C   0  0
   22.9738    6.9401    0.0000 C   0  0
   23.6864    6.5286    0.0000 N   0  3
   24.3990    6.9401    0.0000 C   0  0
   23.6864    5.7059    0.0000 C   0  0
   24.3990    6.1173    0.0000 C   0  0
   20.7988    7.2455    0.0000 P   0  0
   20.4359    6.6163    0.0000 O   0  5
   20.7988    7.9956    0.0000 O   0  0
   17.2019    5.8238    0.0000 C   0  0
   17.2019    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0529    6.2354    0.0000 C   0  0
   14.3349    5.8236    0.0000 C   0  0
   13.6168    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7446    6.2354    0.0000 C   0  0
   10.0264    5.8236    0.0000 C   0  0
    9.3084    6.2354    0.0000 C   0  0
    8.5903    5.8236    0.0000 C   0  0
    7.8723    6.2354    0.0000 C   0  0
    7.1542    5.8236    0.0000 C   0  0
    6.4361    6.2354    0.0000 C   0  0
    5.7180    5.8236    0.0000 C   0  0
    5.0000    6.2354    0.0000 C   0  0
   14.7926    7.3684    0.0000 C   0  0
   14.0746    6.9576    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9576    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    7.3684    0.0000 C   0  0
   10.4843    6.9576    0.0000 C   0  0
    9.7661    7.3684    0.0000 C   0  0
    9.0481    6.9576    0.0000 C   0  0
    8.3300    7.3684    0.0000 C   0  0
    7.6120    6.9576    0.0000 C   0  0
    6.8939    7.3684    0.0000 C   0  0
    6.1758    6.9576    0.0000 C   0  0
    5.4578    7.3684    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010679

> <Synonyms>
LMGP01010679

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010679

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25575

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3940    6.9622    0.0000 C   0  0
   17.6797    7.3733    0.0000 C   0  0
   16.9653    6.9622    0.0000 O   0  0
   16.2512    7.3733    0.0000 C   0  0
   16.2512    8.1989    0.0000 O   0  0
   17.9810    6.2480    0.0000 O   0  0
   15.5370    6.9622    0.0000 C   0  0
   19.1084    7.3746    0.0000 C   0  0
   19.8226    6.9622    0.0000 O   0  0
   21.5910    6.9450    0.0000 O   0  0
   22.3052    6.5326    0.0000 C   0  0
   23.0196    6.9450    0.0000 C   0  0
   23.7339    6.5326    0.0000 N   0  3
   24.4483    6.9450    0.0000 C   0  0
   23.7339    5.7077    0.0000 C   0  0
   24.4483    6.1201    0.0000 C   0  0
   20.8390    7.2511    0.0000 P   0  0
   20.4751    6.6204    0.0000 O   0  5
   20.8390    8.0032    0.0000 O   0  0
   17.2329    5.8259    0.0000 C   0  0
   17.2329    5.0000    0.0000 O   0  0
   16.5187    6.2385    0.0000 C   0  0
   15.7984    5.8257    0.0000 C   0  0
   15.0785    6.2386    0.0000 C   0  0
   14.3586    5.8257    0.0000 C   0  0
   13.6387    6.2386    0.0000 C   0  0
   12.9188    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0393    6.2386    0.0000 C   0  0
    9.3193    5.8257    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8795    5.8257    0.0000 C   0  0
    7.1597    6.2386    0.0000 C   0  0
    6.4398    5.8257    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   14.8175    7.3744    0.0000 C   0  0
   14.0977    6.9625    0.0000 C   0  0
   13.3778    7.3744    0.0000 C   0  0
   12.6579    6.9625    0.0000 C   0  0
   11.9380    7.3744    0.0000 C   0  0
   11.2181    7.3744    0.0000 C   0  0
   10.4982    6.9625    0.0000 C   0  0
    9.7783    7.3744    0.0000 C   0  0
    9.0584    6.9625    0.0000 C   0  0
    8.3385    7.3744    0.0000 C   0  0
    7.6186    6.9625    0.0000 C   0  0
    6.8987    7.3744    0.0000 C   0  0
    6.1788    6.9625    0.0000 C   0  0
    5.4589    7.3744    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010680

> <Synonyms>
LMGP01010680

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010680

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25576

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.4282    6.9672    0.0000 C   0  0
   17.7122    7.3794    0.0000 C   0  0
   16.9960    6.9672    0.0000 O   0  0
   16.2800    7.3794    0.0000 C   0  0
   16.2800    8.2071    0.0000 O   0  0
   18.0143    6.2512    0.0000 O   0  0
   15.5640    6.9672    0.0000 C   0  0
   19.1444    7.3807    0.0000 C   0  0
   19.8606    6.9672    0.0000 O   0  0
   21.6334    6.9500    0.0000 O   0  0
   22.3495    6.5365    0.0000 C   0  0
   23.0658    6.9500    0.0000 C   0  0
   23.7819    6.5365    0.0000 N   0  3
   24.4981    6.9500    0.0000 C   0  0
   23.7819    5.7095    0.0000 C   0  0
   24.4981    6.1230    0.0000 C   0  0
   20.8795    7.2569    0.0000 P   0  0
   20.5147    6.6246    0.0000 O   0  5
   20.8795    8.0109    0.0000 O   0  0
   17.2642    5.8280    0.0000 C   0  0
   17.2642    5.0000    0.0000 O   0  0
   16.5482    6.2417    0.0000 C   0  0
   15.8260    5.8278    0.0000 C   0  0
   15.1043    6.2418    0.0000 C   0  0
   14.3826    5.8278    0.0000 C   0  0
   13.6608    6.2418    0.0000 C   0  0
   12.9391    5.8278    0.0000 C   0  0
   12.2174    6.2418    0.0000 C   0  0
   11.4956    5.8278    0.0000 C   0  0
   10.7739    5.8278    0.0000 C   0  0
   10.0522    6.2418    0.0000 C   0  0
    9.3304    5.8278    0.0000 C   0  0
    8.6087    5.8278    0.0000 C   0  0
    7.8869    6.2418    0.0000 C   0  0
    7.1652    5.8278    0.0000 C   0  0
    6.4435    6.2418    0.0000 C   0  0
    5.7217    5.8278    0.0000 C   0  0
    5.0000    6.2418    0.0000 C   0  0
   14.8427    7.3805    0.0000 C   0  0
   14.1209    6.9675    0.0000 C   0  0
   13.3992    7.3805    0.0000 C   0  0
   12.6775    6.9675    0.0000 C   0  0
   11.9557    7.3805    0.0000 C   0  0
   11.2340    7.3805    0.0000 C   0  0
   10.5123    6.9675    0.0000 C   0  0
    9.7905    7.3805    0.0000 C   0  0
    9.0688    6.9675    0.0000 C   0  0
    8.3471    7.3805    0.0000 C   0  0
    7.6253    6.9675    0.0000 C   0  0
    6.9036    7.3805    0.0000 C   0  0
    6.1818    6.9675    0.0000 C   0  0
    5.4601    7.3805    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010681

> <Synonyms>
LMGP01010681

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010681

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25577

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8696    6.9523    0.0000 C   0  0  1  0  0  0
   17.1590    7.3613    0.0000 C   0  0
   16.4483    6.9523    0.0000 O   0  0
   15.7378    7.3613    0.0000 C   0  0
   15.7378    8.1828    0.0000 O   0  0
   17.4589    6.2417    0.0000 O   0  0
   15.0272    6.9523    0.0000 C   0  0
   18.5804    7.3626    0.0000 C   0  0
   19.2911    6.9523    0.0000 O   0  0
   21.0505    6.9352    0.0000 O   0  0
   21.7612    6.5248    0.0000 C   0  0
   22.4720    6.9352    0.0000 C   0  0
   23.1826    6.5248    0.0000 N   0  3
   23.8934    6.9352    0.0000 C   0  0
   23.1826    5.7041    0.0000 C   0  0
   23.8934    6.1145    0.0000 C   0  0
   20.3023    7.2398    0.0000 P   0  0
   19.9403    6.6122    0.0000 O   0  5
   20.3023    7.9880    0.0000 O   0  0
   16.7145    5.8217    0.0000 C   0  0
   16.7145    5.0000    0.0000 O   0  0
   16.0039    6.2322    0.0000 C   0  0
   15.2873    5.8215    0.0000 C   0  0
   14.5710    6.2323    0.0000 C   0  0
   13.8547    5.8215    0.0000 C   0  0
   13.1384    6.2323    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7059    6.2323    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2323    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8410    6.2323    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4084    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
   14.3114    7.3624    0.0000 C   0  0
   13.5950    6.9526    0.0000 C   0  0
   12.8788    7.3624    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4463    7.3624    0.0000 C   0  0
   10.7301    6.9526    0.0000 C   0  0
   10.0138    7.3624    0.0000 C   0  0
    9.2976    6.9526    0.0000 C   0  0
    8.5813    7.3624    0.0000 C   0  0
    7.8650    6.9526    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010682

> <Synonyms>
LMGP01010682

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010682

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCC

> <MMDid>
25578

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8696    6.9523    0.0000 C   0  0
   17.1590    7.3613    0.0000 C   0  0
   16.4483    6.9523    0.0000 O   0  0
   15.7378    7.3613    0.0000 C   0  0
   15.7378    8.1828    0.0000 O   0  0
   17.4589    6.2417    0.0000 O   0  0
   15.0272    6.9523    0.0000 C   0  0
   18.5804    7.3626    0.0000 C   0  0
   19.2911    6.9523    0.0000 O   0  0
   21.0505    6.9352    0.0000 O   0  0
   21.7612    6.5248    0.0000 C   0  0
   22.4720    6.9352    0.0000 C   0  0
   23.1826    6.5248    0.0000 N   0  3
   23.8934    6.9352    0.0000 C   0  0
   23.1826    5.7041    0.0000 C   0  0
   23.8934    6.1145    0.0000 C   0  0
   20.3023    7.2398    0.0000 P   0  0
   19.9403    6.6122    0.0000 O   0  5
   20.3023    7.9880    0.0000 O   0  0
   16.7145    5.8217    0.0000 C   0  0
   16.7145    5.0000    0.0000 O   0  0
   16.0039    6.2322    0.0000 C   0  0
   15.2873    5.8215    0.0000 C   0  0
   14.5710    6.2323    0.0000 C   0  0
   13.8547    5.8215    0.0000 C   0  0
   13.1384    6.2323    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7059    6.2323    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2323    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8410    6.2323    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4084    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
   14.3114    7.3624    0.0000 C   0  0
   13.5950    6.9526    0.0000 C   0  0
   12.8788    7.3624    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4463    7.3624    0.0000 C   0  0
   10.7301    6.9526    0.0000 C   0  0
   10.0138    7.3624    0.0000 C   0  0
    9.2976    6.9526    0.0000 C   0  0
    8.5813    7.3624    0.0000 C   0  0
    7.8650    6.9526    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010683

> <Synonyms>
LMGP01010683

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010683

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCC

> <MMDid>
25579

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.9380    6.9627    0.0000 C   0  0
   17.2237    7.3739    0.0000 C   0  0
   16.5091    6.9627    0.0000 O   0  0
   15.7949    7.3739    0.0000 C   0  0
   15.7949    8.1997    0.0000 O   0  0
   17.5251    6.2483    0.0000 O   0  0
   15.0805    6.9627    0.0000 C   0  0
   18.6526    7.3752    0.0000 C   0  0
   19.3670    6.9627    0.0000 O   0  0
   21.1358    6.9455    0.0000 O   0  0
   21.8502    6.5329    0.0000 C   0  0
   22.5648    6.9455    0.0000 C   0  0
   23.2792    6.5329    0.0000 N   0  3
   23.9939    6.9455    0.0000 C   0  0
   23.2792    5.7079    0.0000 C   0  0
   23.9939    6.1204    0.0000 C   0  0
   20.3836    7.2517    0.0000 P   0  0
   20.0197    6.6208    0.0000 O   0  5
   20.3836    8.0039    0.0000 O   0  0
   16.7767    5.8261    0.0000 C   0  0
   16.7767    5.0000    0.0000 O   0  0
   16.0624    6.2388    0.0000 C   0  0
   15.3419    5.8259    0.0000 C   0  0
   14.6219    6.2389    0.0000 C   0  0
   13.9018    5.8259    0.0000 C   0  0
   13.1817    6.2389    0.0000 C   0  0
   12.4617    5.8259    0.0000 C   0  0
   11.7416    6.2389    0.0000 C   0  0
   11.0215    5.8259    0.0000 C   0  0
   10.3014    5.8259    0.0000 C   0  0
    9.5814    6.2389    0.0000 C   0  0
    8.8613    5.8259    0.0000 C   0  0
    8.1412    6.2389    0.0000 C   0  0
    7.4212    5.8259    0.0000 C   0  0
    6.7011    6.2389    0.0000 C   0  0
    5.9811    5.8259    0.0000 C   0  0
   14.3608    7.3750    0.0000 C   0  0
   13.6408    6.9630    0.0000 C   0  0
   12.9207    7.3750    0.0000 C   0  0
   12.2007    6.9630    0.0000 C   0  0
   11.4806    7.3750    0.0000 C   0  0
   10.7605    6.9630    0.0000 C   0  0
   10.0404    7.3750    0.0000 C   0  0
    9.3203    7.3750    0.0000 C   0  0
    8.6003    6.9630    0.0000 C   0  0
    7.8802    7.3750    0.0000 C   0  0
    7.1602    6.9630    0.0000 C   0  0
    6.4401    7.3750    0.0000 C   0  0
    5.7201    6.9630    0.0000 C   0  0
    5.0000    7.3750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010685

> <Synonyms>
LMGP01010685

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010685

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
25580

> <Molecular_Formula>
C40H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3599    6.9573    0.0000 C   0  0
   17.6475    7.3674    0.0000 C   0  0
   16.9349    6.9573    0.0000 O   0  0
   16.2226    7.3674    0.0000 C   0  0
   16.2226    8.1908    0.0000 O   0  0
   17.9481    6.2448    0.0000 O   0  0
   15.5103    6.9573    0.0000 C   0  0
   19.0725    7.3686    0.0000 C   0  0
   19.7849    6.9573    0.0000 O   0  0
   21.5488    6.9401    0.0000 O   0  0
   22.2613    6.5286    0.0000 C   0  0
   22.9738    6.9401    0.0000 C   0  0
   23.6863    6.5286    0.0000 N   0  3
   24.3990    6.9401    0.0000 C   0  0
   23.6863    5.7059    0.0000 C   0  0
   24.3990    6.1173    0.0000 C   0  0
   20.7988    7.2455    0.0000 P   0  0
   20.4359    6.6163    0.0000 O   0  5
   20.7988    7.9956    0.0000 O   0  0
   17.2019    5.8238    0.0000 C   0  0
   17.2019    5.0000    0.0000 O   0  0
   16.4894    6.2353    0.0000 C   0  0
   15.7710    5.8236    0.0000 C   0  0
   15.0529    6.2354    0.0000 C   0  0
   14.3349    5.8236    0.0000 C   0  0
   13.6168    6.2354    0.0000 C   0  0
   12.8987    5.8236    0.0000 C   0  0
   12.1806    6.2354    0.0000 C   0  0
   11.4626    5.8236    0.0000 C   0  0
   10.7446    6.2354    0.0000 C   0  0
   10.0264    5.8236    0.0000 C   0  0
    9.3084    6.2354    0.0000 C   0  0
    8.5903    5.8236    0.0000 C   0  0
    7.8723    6.2354    0.0000 C   0  0
    7.1542    5.8236    0.0000 C   0  0
    6.4361    6.2354    0.0000 C   0  0
    5.7180    5.8236    0.0000 C   0  0
    5.0000    6.2354    0.0000 C   0  0
   14.7926    7.3684    0.0000 C   0  0
   14.0746    6.9576    0.0000 C   0  0
   13.3564    7.3684    0.0000 C   0  0
   12.6384    6.9576    0.0000 C   0  0
   11.9203    7.3684    0.0000 C   0  0
   11.2023    6.9576    0.0000 C   0  0
   10.4843    7.3684    0.0000 C   0  0
    9.7661    7.3684    0.0000 C   0  0
    9.0481    6.9576    0.0000 C   0  0
    8.3300    7.3684    0.0000 C   0  0
    7.6120    6.9576    0.0000 C   0  0
    6.8939    7.3684    0.0000 C   0  0
    6.1758    6.9576    0.0000 C   0  0
    5.4578    7.3684    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010686

> <Synonyms>
LMGP01010686

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010686

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25581

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3940    6.9622    0.0000 C   0  0
   17.6797    7.3733    0.0000 C   0  0
   16.9653    6.9622    0.0000 O   0  0
   16.2512    7.3733    0.0000 C   0  0
   16.2512    8.1989    0.0000 O   0  0
   17.9810    6.2480    0.0000 O   0  0
   15.5370    6.9622    0.0000 C   0  0
   19.1084    7.3746    0.0000 C   0  0
   19.8226    6.9622    0.0000 O   0  0
   21.5910    6.9450    0.0000 O   0  0
   22.3052    6.5326    0.0000 C   0  0
   23.0196    6.9450    0.0000 C   0  0
   23.7339    6.5326    0.0000 N   0  3
   24.4483    6.9450    0.0000 C   0  0
   23.7339    5.7077    0.0000 C   0  0
   24.4483    6.1201    0.0000 C   0  0
   20.8390    7.2511    0.0000 P   0  0
   20.4751    6.6204    0.0000 O   0  5
   20.8390    8.0032    0.0000 O   0  0
   17.2329    5.8259    0.0000 C   0  0
   17.2329    5.0000    0.0000 O   0  0
   16.5187    6.2385    0.0000 C   0  0
   15.7984    5.8257    0.0000 C   0  0
   15.0785    6.2386    0.0000 C   0  0
   14.3586    5.8257    0.0000 C   0  0
   13.6387    6.2386    0.0000 C   0  0
   12.9188    5.8257    0.0000 C   0  0
   12.1990    6.2386    0.0000 C   0  0
   11.4791    5.8257    0.0000 C   0  0
   10.7592    5.8257    0.0000 C   0  0
   10.0393    6.2386    0.0000 C   0  0
    9.3193    5.8257    0.0000 C   0  0
    8.5994    6.2386    0.0000 C   0  0
    7.8795    5.8257    0.0000 C   0  0
    7.1597    6.2386    0.0000 C   0  0
    6.4398    5.8257    0.0000 C   0  0
    5.7199    6.2386    0.0000 C   0  0
    5.0000    5.8257    0.0000 C   0  0
   14.8175    7.3744    0.0000 C   0  0
   14.0977    6.9625    0.0000 C   0  0
   13.3778    7.3744    0.0000 C   0  0
   12.6579    6.9625    0.0000 C   0  0
   11.9380    7.3744    0.0000 C   0  0
   11.2181    6.9625    0.0000 C   0  0
   10.4982    7.3744    0.0000 C   0  0
    9.7783    7.3744    0.0000 C   0  0
    9.0584    6.9625    0.0000 C   0  0
    8.3385    7.3744    0.0000 C   0  0
    7.6186    6.9625    0.0000 C   0  0
    6.8987    7.3744    0.0000 C   0  0
    6.1788    6.9625    0.0000 C   0  0
    5.4589    7.3744    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010689

> <Synonyms>
LMGP01010689

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010689

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25582

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.4282    6.9672    0.0000 C   0  0
   17.7122    7.3794    0.0000 C   0  0
   16.9960    6.9672    0.0000 O   0  0
   16.2800    7.3794    0.0000 C   0  0
   16.2800    8.2071    0.0000 O   0  0
   18.0143    6.2512    0.0000 O   0  0
   15.5640    6.9672    0.0000 C   0  0
   19.1444    7.3807    0.0000 C   0  0
   19.8606    6.9672    0.0000 O   0  0
   21.6334    6.9500    0.0000 O   0  0
   22.3495    6.5365    0.0000 C   0  0
   23.0658    6.9500    0.0000 C   0  0
   23.7819    6.5365    0.0000 N   0  3
   24.4981    6.9500    0.0000 C   0  0
   23.7819    5.7095    0.0000 C   0  0
   24.4981    6.1230    0.0000 C   0  0
   20.8795    7.2569    0.0000 P   0  0
   20.5147    6.6246    0.0000 O   0  5
   20.8795    8.0109    0.0000 O   0  0
   17.2642    5.8280    0.0000 C   0  0
   17.2642    5.0000    0.0000 O   0  0
   16.5482    6.2417    0.0000 C   0  0
   15.8260    5.8278    0.0000 C   0  0
   15.1043    6.2418    0.0000 C   0  0
   14.3826    5.8278    0.0000 C   0  0
   13.6608    6.2418    0.0000 C   0  0
   12.9391    5.8278    0.0000 C   0  0
   12.2174    6.2418    0.0000 C   0  0
   11.4956    5.8278    0.0000 C   0  0
   10.7739    5.8278    0.0000 C   0  0
   10.0522    6.2418    0.0000 C   0  0
    9.3304    5.8278    0.0000 C   0  0
    8.6087    5.8278    0.0000 C   0  0
    7.8869    6.2418    0.0000 C   0  0
    7.1652    5.8278    0.0000 C   0  0
    6.4435    6.2418    0.0000 C   0  0
    5.7217    5.8278    0.0000 C   0  0
    5.0000    6.2418    0.0000 C   0  0
   14.8427    7.3805    0.0000 C   0  0
   14.1209    6.9675    0.0000 C   0  0
   13.3992    7.3805    0.0000 C   0  0
   12.6775    6.9675    0.0000 C   0  0
   11.9557    7.3805    0.0000 C   0  0
   11.2340    6.9675    0.0000 C   0  0
   10.5123    7.3805    0.0000 C   0  0
    9.7905    7.3805    0.0000 C   0  0
    9.0688    6.9675    0.0000 C   0  0
    8.3471    7.3805    0.0000 C   0  0
    7.6253    6.9675    0.0000 C   0  0
    6.9036    7.3805    0.0000 C   0  0
    6.1818    6.9675    0.0000 C   0  0
    5.4601    7.3805    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010691

> <Synonyms>
LMGP01010691

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010691

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25583

> <Molecular_Formula>
C42H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.546506

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.9212    6.9601    0.0000 C   0  0  1  0  0  0
   17.2077    7.3708    0.0000 C   0  0
   16.4941    6.9601    0.0000 O   0  0
   15.7808    7.3708    0.0000 C   0  0
   15.7808    8.1955    0.0000 O   0  0
   17.5088    6.2467    0.0000 O   0  0
   15.0673    6.9601    0.0000 C   0  0
   18.6348    7.3721    0.0000 C   0  0
   19.3484    6.9601    0.0000 O   0  0
   21.1148    6.9430    0.0000 O   0  0
   21.8284    6.5309    0.0000 C   0  0
   22.5419    6.9430    0.0000 C   0  0
   23.2554    6.5309    0.0000 N   0  3
   23.9691    6.9430    0.0000 C   0  0
   23.2554    5.7069    0.0000 C   0  0
   23.9691    6.1189    0.0000 C   0  0
   20.3636    7.2488    0.0000 P   0  0
   20.0002    6.6187    0.0000 O   0  5
   20.3636    8.0001    0.0000 O   0  0
   16.7614    5.8250    0.0000 C   0  0
   16.7614    5.0000    0.0000 O   0  0
   16.0479    6.2372    0.0000 C   0  0
   14.3486    7.3719    0.0000 C   0  0
   13.6295    6.9604    0.0000 C   0  0
   12.9103    7.3719    0.0000 C   0  0
   12.1912    6.9604    0.0000 C   0  0
   11.4721    7.3719    0.0000 C   0  0
   10.7529    6.9604    0.0000 C   0  0
   10.0339    7.3719    0.0000 C   0  0
    9.3148    7.3719    0.0000 C   0  0
    8.5957    6.9604    0.0000 C   0  0
    7.8765    7.3719    0.0000 C   0  0
    7.1574    6.9604    0.0000 C   0  0
    6.4383    7.3719    0.0000 C   0  0
    5.7191    6.9604    0.0000 C   0  0
    5.0000    7.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010693

> <Synonyms>
LMGP01010693

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010693

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25584

> <Molecular_Formula>
C26H50NO8P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.327406

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    6.8791    0.0000 C   0  0
    8.1966    7.2735    0.0000 C   0  0
    7.5073    6.8791    0.0000 C   0  0
    6.8180    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010694

> <Synonyms>
LMGP01010694

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010694

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25585

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    7.1269    0.0000 C   0  0
   11.2146    6.7579    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    6.7579    0.0000 C   0  0
    7.9904    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010697

> <Synonyms>
LMGP01010697

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010697

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25586

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8696    6.9523    0.0000 C   0  0  1  0  0  0
   17.1590    7.3613    0.0000 C   0  0
   16.4483    6.9523    0.0000 O   0  0
   15.7378    7.3613    0.0000 C   0  0
   15.7378    8.1828    0.0000 O   0  0
   17.4589    6.2417    0.0000 O   0  0
   15.0272    6.9523    0.0000 C   0  0
   18.5804    7.3626    0.0000 C   0  0
   19.2911    6.9523    0.0000 O   0  0
   21.0505    6.9352    0.0000 O   0  0
   21.7612    6.5248    0.0000 C   0  0
   22.4720    6.9352    0.0000 C   0  0
   23.1826    6.5248    0.0000 N   0  3
   23.8934    6.9352    0.0000 C   0  0
   23.1826    5.7041    0.0000 C   0  0
   23.8934    6.1145    0.0000 C   0  0
   20.3023    7.2398    0.0000 P   0  0
   19.9403    6.6122    0.0000 O   0  5
   20.3023    7.9880    0.0000 O   0  0
   16.7145    5.8217    0.0000 C   0  0
   16.7145    5.0000    0.0000 O   0  0
   16.0039    6.2322    0.0000 C   0  0
   15.2873    5.8215    0.0000 C   0  0
   14.5710    6.2323    0.0000 C   0  0
   13.8547    5.8215    0.0000 C   0  0
   13.1384    6.2323    0.0000 C   0  0
   12.4222    5.8215    0.0000 C   0  0
   11.7059    6.2323    0.0000 C   0  0
   10.9897    5.8215    0.0000 C   0  0
   10.2734    6.2323    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8410    6.2323    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4084    6.2323    0.0000 C   0  0
    6.6921    5.8215    0.0000 C   0  0
    5.9759    6.2323    0.0000 C   0  0
   14.3114    7.3624    0.0000 C   0  0
   13.5950    6.9526    0.0000 C   0  0
   12.8788    7.3624    0.0000 C   0  0
   12.1625    6.9526    0.0000 C   0  0
   11.4463    7.3624    0.0000 C   0  0
   10.7301    6.9526    0.0000 C   0  0
   10.0138    7.3624    0.0000 C   0  0
    9.2976    6.9526    0.0000 C   0  0
    8.5813    7.3624    0.0000 C   0  0
    7.8650    6.9526    0.0000 C   0  0
    7.1487    7.3624    0.0000 C   0  0
    6.4325    6.9526    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010698

> <Synonyms>
LMGP01010698

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010698

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C=C\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCC

> <MMDid>
25587

> <Molecular_Formula>
C40H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.499556

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.3258    6.9522    0.0000 C   0  0  1  0  0  0
   17.6152    7.3612    0.0000 C   0  0
   16.9044    6.9522    0.0000 O   0  0
   16.1939    7.3612    0.0000 C   0  0
   16.1939    8.1826    0.0000 O   0  0
   17.9150    6.2416    0.0000 O   0  0
   15.4834    6.9522    0.0000 C   0  0
   19.0365    7.3625    0.0000 C   0  0
   19.7472    6.9522    0.0000 O   0  0
   21.5065    6.9351    0.0000 O   0  0
   22.2171    6.5248    0.0000 C   0  0
   22.9279    6.9351    0.0000 C   0  0
   23.6385    6.5248    0.0000 N   0  3
   24.3493    6.9351    0.0000 C   0  0
   23.6385    5.7041    0.0000 C   0  0
   24.3493    6.1144    0.0000 C   0  0
   20.7583    7.2397    0.0000 P   0  0
   20.3963    6.6122    0.0000 O   0  5
   20.7583    7.9879    0.0000 O   0  0
   17.1706    5.8217    0.0000 C   0  0
   17.1706    5.0000    0.0000 O   0  0
   16.4600    6.2322    0.0000 C   0  0
   15.7434    5.8215    0.0000 C   0  0
   15.0272    6.2323    0.0000 C   0  0
   14.3110    5.8215    0.0000 C   0  0
   13.5947    6.2323    0.0000 C   0  0
   12.8785    5.8215    0.0000 C   0  0
   12.1623    6.2323    0.0000 C   0  0
   11.4461    5.8215    0.0000 C   0  0
   10.7299    6.2323    0.0000 C   0  0
   10.0136    5.8215    0.0000 C   0  0
    9.2974    6.2323    0.0000 C   0  0
    8.5811    5.8215    0.0000 C   0  0
    7.8649    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4324    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7676    7.3623    0.0000 C   0  0
   14.0513    6.9525    0.0000 C   0  0
   13.3351    7.3623    0.0000 C   0  0
   12.6189    6.9525    0.0000 C   0  0
   11.9027    7.3623    0.0000 C   0  0
   11.1865    6.9525    0.0000 C   0  0
   10.4702    7.3623    0.0000 C   0  0
    9.7540    6.9525    0.0000 C   0  0
    9.0377    7.3623    0.0000 C   0  0
    8.3215    6.9525    0.0000 C   0  0
    7.6052    7.3623    0.0000 C   0  0
    6.8890    6.9525    0.0000 C   0  0
    6.1728    7.3623    0.0000 C   0  0
    5.4566    6.9525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010699

> <Synonyms>
LMGP01010699

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010699

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)O[C@H](COC(=O)\C=C\C=C\CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25588

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   18.5870    6.9525    0.0000 C   0  0  1  0  0  0
   17.8764    7.3616    0.0000 C   0  0
   17.1655    6.9525    0.0000 O   0  0
   16.4550    7.3616    0.0000 C   0  0
   16.4550    8.1831    0.0000 O   0  0
   18.1762    6.2418    0.0000 O   0  0
   15.7443    6.9525    0.0000 C   0  0
   19.2979    7.3629    0.0000 C   0  0
   20.0086    6.9525    0.0000 O   0  0
   21.7682    6.9354    0.0000 O   0  0
   22.4790    6.5250    0.0000 C   0  0
   23.1898    6.9354    0.0000 C   0  0
   23.9006    6.5250    0.0000 N   0  3
   24.6114    6.9354    0.0000 C   0  0
   23.9006    5.7042    0.0000 C   0  0
   24.6114    6.1146    0.0000 C   0  0
   21.0199    7.2400    0.0000 P   0  0
   20.6579    6.6124    0.0000 O   0  5
   21.0199    7.9884    0.0000 O   0  0
   17.4318    5.8218    0.0000 C   0  0
   17.4318    5.0000    0.0000 O   0  0
   16.7211    6.2324    0.0000 C   0  0
   16.0044    5.8216    0.0000 C   0  0
   15.2881    6.2325    0.0000 C   0  0
   14.5718    5.8216    0.0000 C   0  0
   13.8555    6.2325    0.0000 C   0  0
   13.1392    5.8216    0.0000 C   0  0
   12.4229    6.2325    0.0000 C   0  0
   11.7066    5.8216    0.0000 C   0  0
   10.9902    6.2325    0.0000 C   0  0
   15.0284    7.3627    0.0000 C   0  0
   14.3121    6.9528    0.0000 C   0  0
   13.5959    7.3627    0.0000 C   0  0
   12.8795    6.9528    0.0000 C   0  0
   12.1632    7.3627    0.0000 C   0  0
   11.4469    6.9528    0.0000 C   0  0
   10.7306    7.3627    0.0000 C   0  0
   10.0143    6.9528    0.0000 C   0  0
    9.2979    7.3627    0.0000 C   0  0
    8.5816    6.9528    0.0000 C   0  0
    7.8653    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4326    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010700

> <Synonyms>
LMGP01010700

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010700

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25589

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.5869    6.9524    0.0000 C   0  0  1  0  0  0
   17.8763    7.3615    0.0000 C   0  0
   17.1655    6.9524    0.0000 O   0  0
   16.4549    7.3615    0.0000 C   0  0
   16.4549    8.1830    0.0000 O   0  0
   18.1762    6.2418    0.0000 O   0  0
   15.7443    6.9524    0.0000 C   0  0
   19.2978    7.3628    0.0000 C   0  0
   20.0085    6.9524    0.0000 O   0  0
   21.7681    6.9353    0.0000 O   0  0
   22.4789    6.5249    0.0000 C   0  0
   23.1897    6.9353    0.0000 C   0  0
   23.9005    6.5249    0.0000 N   0  3
   24.6113    6.9353    0.0000 C   0  0
   23.9005    5.7042    0.0000 C   0  0
   24.6113    6.1146    0.0000 C   0  0
   21.0198    7.2400    0.0000 P   0  0
   20.6578    6.6124    0.0000 O   0  5
   21.0198    7.9883    0.0000 O   0  0
   17.4317    5.8218    0.0000 C   0  0
   17.4317    5.0000    0.0000 O   0  0
   16.7211    6.2323    0.0000 C   0  0
   16.0044    5.8216    0.0000 C   0  0
   15.2881    6.2324    0.0000 C   0  0
   14.5718    5.8216    0.0000 C   0  0
   13.8554    6.2324    0.0000 C   0  0
   13.1391    5.8216    0.0000 C   0  0
   12.4228    6.2324    0.0000 C   0  0
   11.7065    5.8216    0.0000 C   0  0
   10.9902    6.2324    0.0000 C   0  0
   10.2738    5.8216    0.0000 C   0  0
   15.0284    7.3626    0.0000 C   0  0
   14.3121    6.9527    0.0000 C   0  0
   13.5958    7.3626    0.0000 C   0  0
   12.8795    6.9527    0.0000 C   0  0
   12.1632    7.3626    0.0000 C   0  0
   11.4469    6.9527    0.0000 C   0  0
   10.7306    7.3626    0.0000 C   0  0
   10.0141    6.9527    0.0000 C   0  0
    9.2978    7.3626    0.0000 C   0  0
    8.5815    6.9527    0.0000 C   0  0
    7.8652    7.3626    0.0000 C   0  0
    7.1489    6.9527    0.0000 C   0  0
    6.4326    7.3626    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010701

> <Synonyms>
LMGP01010701

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010701

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25590

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.5864    6.9524    0.0000 C   0  0  1  0  0  0
   17.8758    7.3614    0.0000 C   0  0
   17.1650    6.9524    0.0000 O   0  0
   16.4545    7.3614    0.0000 C   0  0
   16.4545    8.1829    0.0000 O   0  0
   18.1756    6.2417    0.0000 O   0  0
   15.7439    6.9524    0.0000 C   0  0
   19.2972    7.3627    0.0000 C   0  0
   20.0079    6.9524    0.0000 O   0  0
   21.7674    6.9352    0.0000 O   0  0
   22.4781    6.5249    0.0000 C   0  0
   23.1889    6.9352    0.0000 C   0  0
   23.8997    6.5249    0.0000 N   0  3
   24.6105    6.9352    0.0000 C   0  0
   23.8997    5.7041    0.0000 C   0  0
   24.6105    6.1145    0.0000 C   0  0
   21.0192    7.2399    0.0000 P   0  0
   20.6572    6.6123    0.0000 O   0  5
   21.0192    7.9882    0.0000 O   0  0
   17.4312    5.8217    0.0000 C   0  0
   17.4312    5.0000    0.0000 O   0  0
   16.7206    6.2323    0.0000 C   0  0
   16.0039    5.8215    0.0000 C   0  0
   15.2876    6.2324    0.0000 C   0  0
   14.5714    5.8215    0.0000 C   0  0
   13.8551    6.2324    0.0000 C   0  0
   13.1388    5.8215    0.0000 C   0  0
   12.4225    6.2324    0.0000 C   0  0
   11.7063    5.8215    0.0000 C   0  0
   10.9899    6.2324    0.0000 C   0  0
   10.2736    5.8215    0.0000 C   0  0
    9.5573    6.2324    0.0000 C   0  0
    8.8410    5.8215    0.0000 C   0  0
   15.0280    7.3625    0.0000 C   0  0
   14.3117    6.9527    0.0000 C   0  0
   13.5954    7.3625    0.0000 C   0  0
   12.8792    6.9527    0.0000 C   0  0
   12.1629    7.3625    0.0000 C   0  0
   11.4466    6.9527    0.0000 C   0  0
   10.7302    7.3625    0.0000 C   0  0
   10.0139    6.9527    0.0000 C   0  0
    9.2977    7.3625    0.0000 C   0  0
    8.5814    6.9527    0.0000 C   0  0
    7.8651    7.3625    0.0000 C   0  0
    7.1488    6.9527    0.0000 C   0  0
    6.4326    7.3625    0.0000 C   0  0
    5.7163    6.9527    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010702

> <Synonyms>
LMGP01010702

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010702

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25591

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.5859    6.9523    0.0000 C   0  0
   17.8753    7.3614    0.0000 C   0  0
   17.1645    6.9523    0.0000 O   0  0
   16.4541    7.3614    0.0000 C   0  0
   16.4541    8.1828    0.0000 O   0  0
   18.1751    6.2417    0.0000 O   0  0
   15.7435    6.9523    0.0000 C   0  0
   19.2967    7.3627    0.0000 C   0  0
   20.0073    6.9523    0.0000 O   0  0
   21.7668    6.9352    0.0000 O   0  0
   22.4775    6.5248    0.0000 C   0  0
   23.1883    6.9352    0.0000 C   0  0
   23.8990    6.5248    0.0000 N   0  3
   24.6097    6.9352    0.0000 C   0  0
   23.8990    5.7041    0.0000 C   0  0
   24.6097    6.1145    0.0000 C   0  0
   21.0186    7.2398    0.0000 P   0  0
   20.6566    6.6123    0.0000 O   0  5
   21.0186    7.9881    0.0000 O   0  0
   17.4307    5.8217    0.0000 C   0  0
   17.4307    5.0000    0.0000 O   0  0
   16.7202    6.2323    0.0000 C   0  0
   16.0035    5.8215    0.0000 C   0  0
   15.2873    6.2324    0.0000 C   0  0
   14.5710    5.8215    0.0000 C   0  0
   13.8547    6.2324    0.0000 C   0  0
   13.1385    5.8215    0.0000 C   0  0
   12.4222    6.2324    0.0000 C   0  0
   11.7059    5.8215    0.0000 C   0  0
   10.9897    6.2324    0.0000 C   0  0
   10.2734    5.8215    0.0000 C   0  0
    9.5571    6.2324    0.0000 C   0  0
    8.8410    5.8215    0.0000 C   0  0
    8.1247    6.2324    0.0000 C   0  0
   15.0276    7.3625    0.0000 C   0  0
   14.3113    6.9526    0.0000 C   0  0
   13.5951    7.3625    0.0000 C   0  0
   12.8788    6.9526    0.0000 C   0  0
   12.1626    7.3625    0.0000 C   0  0
   11.4463    6.9526    0.0000 C   0  0
   10.7300    7.3625    0.0000 C   0  0
   10.0138    6.9526    0.0000 C   0  0
    9.2975    7.3625    0.0000 C   0  0
    8.5813    6.9526    0.0000 C   0  0
    7.8651    7.3625    0.0000 C   0  0
    7.1488    6.9526    0.0000 C   0  0
    6.4325    7.3625    0.0000 C   0  0
    5.7163    6.9526    0.0000 C   0  0
    5.0000    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010703

> <Synonyms>
LMGP01010703

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010703

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25592

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.5858    6.9523    0.0000 C   0  0  1  0  0  0
   17.8752    7.3613    0.0000 C   0  0
   17.1645    6.9523    0.0000 O   0  0
   16.4540    7.3613    0.0000 C   0  0
   16.4540    8.1827    0.0000 O   0  0
   18.1751    6.2417    0.0000 O   0  0
   15.7434    6.9523    0.0000 C   0  0
   19.2966    7.3626    0.0000 C   0  0
   20.0073    6.9523    0.0000 O   0  0
   21.7667    6.9352    0.0000 O   0  0
   22.4774    6.5248    0.0000 C   0  0
   23.1881    6.9352    0.0000 C   0  0
   23.8988    6.5248    0.0000 N   0  3
   24.6097    6.9352    0.0000 C   0  0
   23.8988    5.7041    0.0000 C   0  0
   24.6097    6.1145    0.0000 C   0  0
   21.0185    7.2398    0.0000 P   0  0
   20.6565    6.6123    0.0000 O   0  5
   21.0185    7.9881    0.0000 O   0  0
   17.4307    5.8217    0.0000 C   0  0
   17.4307    5.0000    0.0000 O   0  0
   16.7201    6.2323    0.0000 C   0  0
   16.0034    5.8215    0.0000 C   0  0
   15.2872    6.2324    0.0000 C   0  0
   14.5709    5.8215    0.0000 C   0  0
   13.8547    6.2324    0.0000 C   0  0
   13.1384    5.8215    0.0000 C   0  0
   12.4222    6.2324    0.0000 C   0  0
   11.7059    5.8215    0.0000 C   0  0
   10.9897    6.2324    0.0000 C   0  0
   10.2734    5.8215    0.0000 C   0  0
    9.5572    6.2324    0.0000 C   0  0
    8.8409    5.8215    0.0000 C   0  0
    8.1247    6.2324    0.0000 C   0  0
    7.4084    5.8215    0.0000 C   0  0
   15.0275    7.3624    0.0000 C   0  0
   14.3113    6.9526    0.0000 C   0  0
   13.5950    7.3624    0.0000 C   0  0
   12.8788    6.9526    0.0000 C   0  0
   12.1625    7.3624    0.0000 C   0  0
   11.4463    6.9526    0.0000 C   0  0
   10.7300    7.3624    0.0000 C   0  0
   10.0138    6.9526    0.0000 C   0  0
    9.2975    7.3624    0.0000 C   0  0
    8.5813    6.9526    0.0000 C   0  0
    7.8650    7.3624    0.0000 C   0  0
    7.1488    6.9526    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7163    6.9526    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010704

> <Synonyms>
LMGP01010704

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010704

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25593

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.5858    6.9523    0.0000 C   0  0
   17.8752    7.3613    0.0000 C   0  0
   17.1645    6.9523    0.0000 O   0  0
   16.4540    7.3613    0.0000 C   0  0
   16.4540    8.1827    0.0000 O   0  0
   18.1751    6.2417    0.0000 O   0  0
   15.7434    6.9523    0.0000 C   0  0
   19.2966    7.3626    0.0000 C   0  0
   20.0073    6.9523    0.0000 O   0  0
   21.7667    6.9352    0.0000 O   0  0
   22.4774    6.5248    0.0000 C   0  0
   23.1881    6.9352    0.0000 C   0  0
   23.8988    6.5248    0.0000 N   0  3
   24.6097    6.9352    0.0000 C   0  0
   23.8988    5.7041    0.0000 C   0  0
   24.6097    6.1145    0.0000 C   0  0
   21.0185    7.2398    0.0000 P   0  0
   20.6565    6.6123    0.0000 O   0  5
   21.0185    7.9881    0.0000 O   0  0
   17.4307    5.8217    0.0000 C   0  0
   17.4307    5.0000    0.0000 O   0  0
   16.7201    6.2323    0.0000 C   0  0
   16.0034    5.8215    0.0000 C   0  0
   15.2872    6.2324    0.0000 C   0  0
   14.5709    5.8215    0.0000 C   0  0
   13.8547    6.2324    0.0000 C   0  0
   13.1384    5.8215    0.0000 C   0  0
   12.4222    6.2324    0.0000 C   0  0
   11.7059    5.8215    0.0000 C   0  0
   10.9897    6.2324    0.0000 C   0  0
   10.2734    5.8215    0.0000 C   0  0
    9.5572    6.2324    0.0000 C   0  0
    8.8409    5.8215    0.0000 C   0  0
    8.1247    6.2324    0.0000 C   0  0
    7.4084    5.8215    0.0000 C   0  0
   15.0275    7.3624    0.0000 C   0  0
   14.3113    6.9526    0.0000 C   0  0
   13.5950    7.3624    0.0000 C   0  0
   12.8788    6.9526    0.0000 C   0  0
   12.1625    7.3624    0.0000 C   0  0
   11.4463    6.9526    0.0000 C   0  0
   10.7300    7.3624    0.0000 C   0  0
   10.0138    6.9526    0.0000 C   0  0
    9.2975    7.3624    0.0000 C   0  0
    8.5813    6.9526    0.0000 C   0  0
    7.8650    7.3624    0.0000 C   0  0
    7.1488    6.9526    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7163    6.9526    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010705

> <Synonyms>
LMGP01010705

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010705

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25594

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.5856    6.9523    0.0000 C   0  0
   17.8750    7.3613    0.0000 C   0  0
   17.1642    6.9523    0.0000 O   0  0
   16.4538    7.3613    0.0000 C   0  0
   16.4538    8.1827    0.0000 O   0  0
   18.1748    6.2417    0.0000 O   0  0
   15.7432    6.9523    0.0000 C   0  0
   19.2964    7.3626    0.0000 C   0  0
   20.0070    6.9523    0.0000 O   0  0
   21.7664    6.9351    0.0000 O   0  0
   22.4771    6.5248    0.0000 C   0  0
   23.1878    6.9351    0.0000 C   0  0
   23.8985    6.5248    0.0000 N   0  3
   24.6093    6.9351    0.0000 C   0  0
   23.8985    5.7041    0.0000 C   0  0
   24.6093    6.1144    0.0000 C   0  0
   21.0182    7.2397    0.0000 P   0  0
   20.6562    6.6122    0.0000 O   0  5
   21.0182    7.9880    0.0000 O   0  0
   17.4304    5.8217    0.0000 C   0  0
   17.4304    5.0000    0.0000 O   0  0
   16.7199    6.2322    0.0000 C   0  0
   16.0032    5.8215    0.0000 C   0  0
   15.2870    6.2323    0.0000 C   0  0
   14.5708    5.8215    0.0000 C   0  0
   13.8545    6.2323    0.0000 C   0  0
   13.1383    5.8215    0.0000 C   0  0
   12.4220    6.2323    0.0000 C   0  0
   11.7058    5.8215    0.0000 C   0  0
   10.9896    6.2323    0.0000 C   0  0
   10.2733    5.8215    0.0000 C   0  0
    9.5571    6.2323    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1246    6.2323    0.0000 C   0  0
    7.4084    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
   15.0274    7.3624    0.0000 C   0  0
   14.3111    6.9525    0.0000 C   0  0
   13.5949    7.3624    0.0000 C   0  0
   12.8786    6.9525    0.0000 C   0  0
   12.1624    7.3624    0.0000 C   0  0
   11.4462    6.9525    0.0000 C   0  0
   10.7299    7.3624    0.0000 C   0  0
   10.0137    6.9525    0.0000 C   0  0
    9.2974    7.3624    0.0000 C   0  0
    8.5812    6.9525    0.0000 C   0  0
    7.8650    7.3624    0.0000 C   0  0
    7.1487    6.9525    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7162    6.9525    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010706

> <Synonyms>
LMGP01010706

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010706

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25595

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.5854    6.9522    0.0000 C   0  0  1  0  0  0
   17.8748    7.3613    0.0000 C   0  0
   17.1640    6.9522    0.0000 O   0  0
   16.4536    7.3613    0.0000 C   0  0
   16.4536    8.1826    0.0000 O   0  0
   18.1746    6.2417    0.0000 O   0  0
   15.7430    6.9522    0.0000 C   0  0
   19.2961    7.3626    0.0000 C   0  0
   20.0068    6.9522    0.0000 O   0  0
   21.7661    6.9351    0.0000 O   0  0
   22.4768    6.5248    0.0000 C   0  0
   23.1875    6.9351    0.0000 C   0  0
   23.8982    6.5248    0.0000 N   0  3
   24.6089    6.9351    0.0000 C   0  0
   23.8982    5.7041    0.0000 C   0  0
   24.6089    6.1144    0.0000 C   0  0
   21.0179    7.2397    0.0000 P   0  0
   20.6560    6.6122    0.0000 O   0  5
   21.0179    7.9880    0.0000 O   0  0
   17.4302    5.8217    0.0000 C   0  0
   17.4302    5.0000    0.0000 O   0  0
   16.7197    6.2322    0.0000 C   0  0
   16.0031    5.8215    0.0000 C   0  0
   15.2868    6.2323    0.0000 C   0  0
   14.5706    5.8215    0.0000 C   0  0
   13.8544    6.2323    0.0000 C   0  0
   13.1381    5.8215    0.0000 C   0  0
   12.4219    6.2323    0.0000 C   0  0
   11.7057    5.8215    0.0000 C   0  0
   10.9895    6.2323    0.0000 C   0  0
   10.2732    5.8215    0.0000 C   0  0
    9.5570    6.2323    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1245    6.2323    0.0000 C   0  0
    7.4083    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
    5.9759    5.8215    0.0000 C   0  0
   15.0272    7.3624    0.0000 C   0  0
   14.3110    6.9525    0.0000 C   0  0
   13.5947    7.3624    0.0000 C   0  0
   12.8785    6.9525    0.0000 C   0  0
   12.1623    7.3624    0.0000 C   0  0
   11.4461    6.9525    0.0000 C   0  0
   10.7298    7.3624    0.0000 C   0  0
   10.0136    6.9525    0.0000 C   0  0
    9.2974    7.3624    0.0000 C   0  0
    8.5811    6.9525    0.0000 C   0  0
    7.8649    7.3624    0.0000 C   0  0
    7.1487    6.9525    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7162    6.9525    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010707

> <Synonyms>
LMGP01010707

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010707

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25596

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.5854    6.9522    0.0000 C   0  0
   17.8748    7.3613    0.0000 C   0  0
   17.1640    6.9522    0.0000 O   0  0
   16.4536    7.3613    0.0000 C   0  0
   16.4536    8.1826    0.0000 O   0  0
   18.1746    6.2417    0.0000 O   0  0
   15.7430    6.9522    0.0000 C   0  0
   19.2961    7.3626    0.0000 C   0  0
   20.0068    6.9522    0.0000 O   0  0
   21.7661    6.9351    0.0000 O   0  0
   22.4768    6.5248    0.0000 C   0  0
   23.1875    6.9351    0.0000 C   0  0
   23.8982    6.5248    0.0000 N   0  3
   24.6089    6.9351    0.0000 C   0  0
   23.8982    5.7041    0.0000 C   0  0
   24.6089    6.1144    0.0000 C   0  0
   21.0179    7.2397    0.0000 P   0  0
   20.6560    6.6122    0.0000 O   0  5
   21.0179    7.9880    0.0000 O   0  0
   17.4302    5.8217    0.0000 C   0  0
   17.4302    5.0000    0.0000 O   0  0
   16.7197    6.2322    0.0000 C   0  0
   16.0031    5.8215    0.0000 C   0  0
   15.2868    6.2323    0.0000 C   0  0
   14.5706    5.8215    0.0000 C   0  0
   13.8544    6.2323    0.0000 C   0  0
   13.1381    5.8215    0.0000 C   0  0
   12.4219    6.2323    0.0000 C   0  0
   11.7057    5.8215    0.0000 C   0  0
   10.9895    6.2323    0.0000 C   0  0
   10.2732    5.8215    0.0000 C   0  0
    9.5570    6.2323    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1245    6.2323    0.0000 C   0  0
    7.4083    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
    5.9759    5.8215    0.0000 C   0  0
   15.0272    7.3624    0.0000 C   0  0
   14.3110    6.9525    0.0000 C   0  0
   13.5947    7.3624    0.0000 C   0  0
   12.8785    6.9525    0.0000 C   0  0
   12.1623    7.3624    0.0000 C   0  0
   11.4461    6.9525    0.0000 C   0  0
   10.7298    7.3624    0.0000 C   0  0
   10.0136    6.9525    0.0000 C   0  0
    9.2974    7.3624    0.0000 C   0  0
    8.5811    6.9525    0.0000 C   0  0
    7.8649    7.3624    0.0000 C   0  0
    7.1487    6.9525    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7162    6.9525    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010708

> <Synonyms>
LMGP01010708

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010708

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25597

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.5853    6.9522    0.0000 C   0  0  1  0  0  0
   17.8747    7.3612    0.0000 C   0  0
   17.1640    6.9522    0.0000 O   0  0
   16.4535    7.3612    0.0000 C   0  0
   16.4535    8.1826    0.0000 O   0  0
   18.1745    6.2416    0.0000 O   0  0
   15.7430    6.9522    0.0000 C   0  0
   19.2961    7.3625    0.0000 C   0  0
   20.0067    6.9522    0.0000 O   0  0
   21.7660    6.9351    0.0000 O   0  0
   22.4767    6.5247    0.0000 C   0  0
   23.1874    6.9351    0.0000 C   0  0
   23.8981    6.5247    0.0000 N   0  3
   24.6088    6.9351    0.0000 C   0  0
   23.8981    5.7041    0.0000 C   0  0
   24.6088    6.1144    0.0000 C   0  0
   21.0179    7.2397    0.0000 P   0  0
   20.6559    6.6122    0.0000 O   0  5
   21.0179    7.9879    0.0000 O   0  0
   17.4301    5.8217    0.0000 C   0  0
   17.4301    5.0000    0.0000 O   0  0
   16.7196    6.2322    0.0000 C   0  0
   16.0030    5.8215    0.0000 C   0  0
   15.2868    6.2323    0.0000 C   0  0
   14.5705    5.8215    0.0000 C   0  0
   13.8543    6.2323    0.0000 C   0  0
   13.1381    5.8215    0.0000 C   0  0
   12.4219    6.2323    0.0000 C   0  0
   11.7057    5.8215    0.0000 C   0  0
   10.9895    6.2323    0.0000 C   0  0
   10.2732    5.8215    0.0000 C   0  0
    9.5570    6.2323    0.0000 C   0  0
    8.8407    5.8215    0.0000 C   0  0
    8.1245    6.2323    0.0000 C   0  0
    7.4083    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
    5.9758    5.8215    0.0000 C   0  0
    5.2596    6.2323    0.0000 C   0  0
   15.0271    7.3623    0.0000 C   0  0
   14.3109    6.9525    0.0000 C   0  0
   13.5947    7.3623    0.0000 C   0  0
   12.8785    6.9525    0.0000 C   0  0
   12.1623    7.3623    0.0000 C   0  0
   11.4461    6.9525    0.0000 C   0  0
   10.7298    7.3623    0.0000 C   0  0
   10.0136    6.9525    0.0000 C   0  0
    9.2973    7.3623    0.0000 C   0  0
    8.5811    6.9525    0.0000 C   0  0
    7.8649    7.3623    0.0000 C   0  0
    7.1487    6.9525    0.0000 C   0  0
    6.4324    7.3623    0.0000 C   0  0
    5.7162    6.9525    0.0000 C   0  0
    5.0000    7.3623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010709

> <Synonyms>
LMGP01010709

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010709

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25598

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.5853    6.9522    0.0000 C   0  0
   17.8747    7.3612    0.0000 C   0  0
   17.1640    6.9522    0.0000 O   0  0
   16.4535    7.3612    0.0000 C   0  0
   16.4535    8.1826    0.0000 O   0  0
   18.1745    6.2416    0.0000 O   0  0
   15.7430    6.9522    0.0000 C   0  0
   19.2961    7.3625    0.0000 C   0  0
   20.0067    6.9522    0.0000 O   0  0
   21.7660    6.9351    0.0000 O   0  0
   22.4767    6.5247    0.0000 C   0  0
   23.1874    6.9351    0.0000 C   0  0
   23.8981    6.5247    0.0000 N   0  3
   24.6088    6.9351    0.0000 C   0  0
   23.8981    5.7041    0.0000 C   0  0
   24.6088    6.1144    0.0000 C   0  0
   21.0179    7.2397    0.0000 P   0  0
   20.6559    6.6122    0.0000 O   0  5
   21.0179    7.9879    0.0000 O   0  0
   17.4301    5.8217    0.0000 C   0  0
   17.4301    5.0000    0.0000 O   0  0
   16.7196    6.2322    0.0000 C   0  0
   16.0030    5.8215    0.0000 C   0  0
   15.2868    6.2323    0.0000 C   0  0
   14.5705    5.8215    0.0000 C   0  0
   13.8543    6.2323    0.0000 C   0  0
   13.1381    5.8215    0.0000 C   0  0
   12.4219    6.2323    0.0000 C   0  0
   11.7057    5.8215    0.0000 C   0  0
   10.9895    6.2323    0.0000 C   0  0
   10.2732    5.8215    0.0000 C   0  0
    9.5570    6.2323    0.0000 C   0  0
    8.8407    5.8215    0.0000 C   0  0
    8.1245    6.2323    0.0000 C   0  0
    7.4083    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
    5.9758    5.8215    0.0000 C   0  0
    5.2596    6.2323    0.0000 C   0  0
   15.0271    7.3623    0.0000 C   0  0
   14.3109    6.9525    0.0000 C   0  0
   13.5947    7.3623    0.0000 C   0  0
   12.8785    6.9525    0.0000 C   0  0
   12.1623    7.3623    0.0000 C   0  0
   11.4461    6.9525    0.0000 C   0  0
   10.7298    7.3623    0.0000 C   0  0
   10.0136    6.9525    0.0000 C   0  0
    9.2973    7.3623    0.0000 C   0  0
    8.5811    6.9525    0.0000 C   0  0
    7.8649    7.3623    0.0000 C   0  0
    7.1487    6.9525    0.0000 C   0  0
    6.4324    7.3623    0.0000 C   0  0
    5.7162    6.9525    0.0000 C   0  0
    5.0000    7.3623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010710

> <Synonyms>
LMGP01010710

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010710

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25599

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.6190    6.9571    0.0000 C   0  0  1  0  0  0
   17.9067    7.3672    0.0000 C   0  0
   17.1942    6.9571    0.0000 O   0  0
   16.4820    7.3672    0.0000 C   0  0
   16.4820    8.1906    0.0000 O   0  0
   18.2073    6.2448    0.0000 O   0  0
   15.7697    6.9571    0.0000 C   0  0
   19.3316    7.3685    0.0000 C   0  0
   20.0440    6.9571    0.0000 O   0  0
   21.8077    6.9399    0.0000 O   0  0
   22.5202    6.5286    0.0000 C   0  0
   23.2327    6.9399    0.0000 C   0  0
   23.9451    6.5286    0.0000 N   0  3
   24.6576    6.9399    0.0000 C   0  0
   23.9451    5.7058    0.0000 C   0  0
   24.6576    6.1172    0.0000 C   0  0
   21.0577    7.2453    0.0000 P   0  0
   20.6948    6.6162    0.0000 O   0  5
   21.0577    7.9954    0.0000 O   0  0
   17.4610    5.8237    0.0000 C   0  0
   17.4610    5.0000    0.0000 O   0  0
   16.7488    6.2353    0.0000 C   0  0
   16.0304    5.8235    0.0000 C   0  0
   15.3124    6.2354    0.0000 C   0  0
   14.5944    5.8235    0.0000 C   0  0
   13.8764    6.2354    0.0000 C   0  0
   13.1583    5.8235    0.0000 C   0  0
   12.4403    6.2354    0.0000 C   0  0
   11.7223    5.8235    0.0000 C   0  0
   11.0043    5.8235    0.0000 C   0  0
   10.2863    6.2354    0.0000 C   0  0
    9.5683    5.8235    0.0000 C   0  0
    8.8504    6.2354    0.0000 C   0  0
    8.1323    5.8235    0.0000 C   0  0
    7.4143    6.2354    0.0000 C   0  0
    6.6963    5.8235    0.0000 C   0  0
    5.9783    6.2354    0.0000 C   0  0
    5.2603    5.8235    0.0000 C   0  0
   15.0521    7.3683    0.0000 C   0  0
   14.3341    6.9574    0.0000 C   0  0
   13.6161    7.3683    0.0000 C   0  0
   12.8981    6.9574    0.0000 C   0  0
   12.1800    7.3683    0.0000 C   0  0
   11.4620    6.9574    0.0000 C   0  0
   10.7440    7.3683    0.0000 C   0  0
   10.0260    6.9574    0.0000 C   0  0
    9.3080    7.3683    0.0000 C   0  0
    8.5901    6.9574    0.0000 C   0  0
    7.8721    7.3683    0.0000 C   0  0
    7.1540    6.9574    0.0000 C   0  0
    6.4360    7.3683    0.0000 C   0  0
    5.7180    6.9574    0.0000 C   0  0
    5.0000    7.3683    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010711

> <Synonyms>
LMGP01010711

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010711

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25600

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.6535    6.9620    0.0000 C   0  0
   17.9394    7.3731    0.0000 C   0  0
   17.2251    6.9620    0.0000 O   0  0
   16.5110    7.3731    0.0000 C   0  0
   16.5110    8.1986    0.0000 O   0  0
   18.2407    6.2479    0.0000 O   0  0
   15.7969    6.9620    0.0000 C   0  0
   19.3678    7.3744    0.0000 C   0  0
   20.0821    6.9620    0.0000 O   0  0
   21.8502    6.9448    0.0000 O   0  0
   22.5644    6.5324    0.0000 C   0  0
   23.2788    6.9448    0.0000 C   0  0
   23.9930    6.5324    0.0000 N   0  3
   24.7073    6.9448    0.0000 C   0  0
   23.9930    5.7076    0.0000 C   0  0
   24.7073    6.1200    0.0000 C   0  0
   21.0983    7.2509    0.0000 P   0  0
   20.7345    6.6203    0.0000 O   0  5
   21.0983    8.0030    0.0000 O   0  0
   17.4926    5.8258    0.0000 C   0  0
   17.4926    5.0000    0.0000 O   0  0
   16.7785    6.2384    0.0000 C   0  0
   16.0583    5.8256    0.0000 C   0  0
   15.3384    6.2385    0.0000 C   0  0
   14.6186    5.8256    0.0000 C   0  0
   13.8988    6.2385    0.0000 C   0  0
   13.1790    5.8256    0.0000 C   0  0
   12.4591    6.2385    0.0000 C   0  0
   11.7393    5.8256    0.0000 C   0  0
   11.0195    5.8256    0.0000 C   0  0
   10.2997    6.2385    0.0000 C   0  0
    9.5799    5.8256    0.0000 C   0  0
    8.8600    5.8256    0.0000 C   0  0
    8.1402    6.2385    0.0000 C   0  0
    7.4204    5.8256    0.0000 C   0  0
    6.7006    6.2385    0.0000 C   0  0
    5.9808    5.8256    0.0000 C   0  0
    5.2609    6.2385    0.0000 C   0  0
   15.0775    7.3742    0.0000 C   0  0
   14.3577    6.9623    0.0000 C   0  0
   13.6379    7.3742    0.0000 C   0  0
   12.9180    6.9623    0.0000 C   0  0
   12.1982    7.3742    0.0000 C   0  0
   11.4784    6.9623    0.0000 C   0  0
   10.7586    7.3742    0.0000 C   0  0
   10.0387    6.9623    0.0000 C   0  0
    9.3189    7.3742    0.0000 C   0  0
    8.5991    6.9623    0.0000 C   0  0
    7.8793    7.3742    0.0000 C   0  0
    7.1595    6.9623    0.0000 C   0  0
    6.4396    7.3742    0.0000 C   0  0
    5.7198    6.9623    0.0000 C   0  0
    5.0000    7.3742    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010712

> <Synonyms>
LMGP01010712

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010712

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25601

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
   10.4523    6.9461    0.0000 C   0  0
    9.7384    7.3546    0.0000 C   0  0
    9.0245    6.9461    0.0000 C   0  0
    8.3107    7.3546    0.0000 C   0  0
    7.5968    6.9461    0.0000 C   0  0
    6.8829    7.3546    0.0000 C   0  0
    6.1690    6.9461    0.0000 C   0  0
    5.4551    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010713

> <Synonyms>
LMGP01010713

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010713

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25602

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.5900    6.9529    0.0000 C   0  0  1  0  0  0
   17.8792    7.3621    0.0000 C   0  0
   17.1682    6.9529    0.0000 O   0  0
   16.4575    7.3621    0.0000 C   0  0
   16.4575    8.1838    0.0000 O   0  0
   18.1791    6.2421    0.0000 O   0  0
   15.7467    6.9529    0.0000 C   0  0
   19.3010    7.3634    0.0000 C   0  0
   20.0119    6.9529    0.0000 O   0  0
   21.7719    6.9358    0.0000 O   0  0
   22.4828    6.5253    0.0000 C   0  0
   23.1938    6.9358    0.0000 C   0  0
   23.9047    6.5253    0.0000 N   0  3
   24.6157    6.9358    0.0000 C   0  0
   23.9047    5.7043    0.0000 C   0  0
   24.6157    6.1148    0.0000 C   0  0
   21.0235    7.2405    0.0000 P   0  0
   20.6613    6.6128    0.0000 O   0  5
   21.0235    7.9890    0.0000 O   0  0
   17.4345    5.8220    0.0000 C   0  0
   17.4345    5.0000    0.0000 O   0  0
   16.7237    6.2326    0.0000 C   0  0
   15.0306    7.3632    0.0000 C   0  0
   14.3141    6.9532    0.0000 C   0  0
   13.5977    7.3632    0.0000 C   0  0
   12.8812    6.9532    0.0000 C   0  0
   12.1648    7.3632    0.0000 C   0  0
   11.4483    6.9532    0.0000 C   0  0
   10.7318    7.3632    0.0000 C   0  0
   10.0154    6.9532    0.0000 C   0  0
    9.2989    7.3632    0.0000 C   0  0
    8.5824    6.9532    0.0000 C   0  0
    7.8659    7.3632    0.0000 C   0  0
    7.1494    6.9532    0.0000 C   0  0
    6.4330    7.3632    0.0000 C   0  0
    5.7165    6.9532    0.0000 C   0  0
    5.0000    7.3632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010714

> <Synonyms>
LMGP01010714

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010714

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25603

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.5900    6.9529    0.0000 C   0  0  2  0  0  0
   17.8792    7.3621    0.0000 C   0  0
   17.1682    6.9529    0.0000 O   0  0
   16.4575    7.3621    0.0000 C   0  0
   16.4575    8.1838    0.0000 O   0  0
   18.1791    6.2421    0.0000 O   0  0
   15.7467    6.9529    0.0000 C   0  0
   19.3010    7.3634    0.0000 C   0  0
   20.0119    6.9529    0.0000 O   0  0
   21.7719    6.9358    0.0000 O   0  0
   22.4828    6.5253    0.0000 C   0  0
   23.1938    6.9358    0.0000 C   0  0
   23.9047    6.5253    0.0000 N   0  3
   24.6157    6.9358    0.0000 C   0  0
   23.9047    5.7043    0.0000 C   0  0
   24.6157    6.1148    0.0000 C   0  0
   21.0235    7.2405    0.0000 P   0  0
   20.6613    6.6128    0.0000 O   0  5
   21.0235    7.9890    0.0000 O   0  0
   17.4345    5.8220    0.0000 C   0  0
   17.4345    5.0000    0.0000 O   0  0
   16.7237    6.2326    0.0000 C   0  0
   15.0306    7.3632    0.0000 C   0  0
   14.3141    6.9532    0.0000 C   0  0
   13.5977    7.3632    0.0000 C   0  0
   12.8812    6.9532    0.0000 C   0  0
   12.1648    7.3632    0.0000 C   0  0
   11.4483    6.9532    0.0000 C   0  0
   10.7318    7.3632    0.0000 C   0  0
   10.0154    6.9532    0.0000 C   0  0
    9.2989    7.3632    0.0000 C   0  0
    8.5824    6.9532    0.0000 C   0  0
    7.8659    7.3632    0.0000 C   0  0
    7.1494    6.9532    0.0000 C   0  0
    6.4330    7.3632    0.0000 C   0  0
    5.7165    6.9532    0.0000 C   0  0
    5.0000    7.3632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010715

> <Synonyms>
LMGP01010715

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010715

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25604

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010716

> <Synonyms>
LMGP01010716

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010716

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25605

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
    8.7564    6.8165    0.0000 C   0  0
    8.0901    7.1977    0.0000 C   0  0
    7.4237    6.8165    0.0000 C   0  0
    6.7574    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010717

> <Synonyms>
LMGP01010717

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010717

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25606

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010718

> <Synonyms>
LMGP01010718

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010718

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25607

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010719

> <Synonyms>
LMGP01010719

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010719

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25608

> <Molecular_Formula>
C47H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.593456

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010720

> <Synonyms>
LMGP01010720

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010720

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25609

> <Molecular_Formula>
C47H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.577806

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
    7.8970    7.0605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010721

> <Synonyms>
LMGP01010721

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010721

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25610

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
    8.4151    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010722

> <Synonyms>
LMGP01010722

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010722

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25611

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010723

> <Synonyms>
LMGP01010723

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010723

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25612

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010724

> <Synonyms>
LMGP01010724

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010724

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25613

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   18.5875    6.9525    0.0000 C   0  0  1  0  0  0
   17.8769    7.3616    0.0000 C   0  0
   17.1660    6.9525    0.0000 O   0  0
   16.4554    7.3616    0.0000 C   0  0
   16.4554    8.1831    0.0000 O   0  0
   18.1767    6.2419    0.0000 O   0  0
   15.7448    6.9525    0.0000 C   0  0
   19.2984    7.3629    0.0000 C   0  0
   20.0092    6.9525    0.0000 O   0  0
   21.7688    6.9354    0.0000 O   0  0
   22.4795    6.5250    0.0000 C   0  0
   23.1905    6.9354    0.0000 C   0  0
   23.9013    6.5250    0.0000 N   0  3
   24.6121    6.9354    0.0000 C   0  0
   23.9013    5.7042    0.0000 C   0  0
   24.6121    6.1146    0.0000 C   0  0
   21.0205    7.2400    0.0000 P   0  0
   20.6584    6.6125    0.0000 O   0  5
   21.0205    7.9884    0.0000 O   0  0
   17.4322    5.8218    0.0000 C   0  0
   17.4322    5.0000    0.0000 O   0  0
   16.7216    6.2324    0.0000 C   0  0
   16.0048    5.8216    0.0000 C   0  0
   15.2885    6.2325    0.0000 C   0  0
   14.5722    5.8216    0.0000 C   0  0
   13.8558    6.2325    0.0000 C   0  0
   13.1395    5.8216    0.0000 C   0  0
   12.4232    6.2325    0.0000 C   0  0
   11.7068    5.8216    0.0000 C   0  0
   15.0288    7.3627    0.0000 C   0  0
   14.3125    6.9528    0.0000 C   0  0
   13.5962    7.3627    0.0000 C   0  0
   12.8798    6.9528    0.0000 C   0  0
   12.1635    7.3627    0.0000 C   0  0
   11.4471    6.9528    0.0000 C   0  0
   10.7307    7.3627    0.0000 C   0  0
   10.0144    6.9528    0.0000 C   0  0
    9.2980    7.3627    0.0000 C   0  0
    8.5817    6.9528    0.0000 C   0  0
    7.8654    7.3627    0.0000 C   0  0
    7.1490    6.9528    0.0000 C   0  0
    6.4327    7.3627    0.0000 C   0  0
    5.7163    6.9528    0.0000 C   0  0
    5.0000    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010725

> <Synonyms>
LMGP01010725

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010725

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25614

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.5854    6.9522    0.0000 C   0  0
   17.8748    7.3613    0.0000 C   0  0
   17.1640    6.9522    0.0000 O   0  0
   16.4536    7.3613    0.0000 C   0  0
   16.4536    8.1826    0.0000 O   0  0
   18.1746    6.2417    0.0000 O   0  0
   15.7430    6.9522    0.0000 C   0  0
   19.2961    7.3626    0.0000 C   0  0
   20.0068    6.9522    0.0000 O   0  0
   21.7661    6.9351    0.0000 O   0  0
   22.4768    6.5248    0.0000 C   0  0
   23.1875    6.9351    0.0000 C   0  0
   23.8982    6.5248    0.0000 N   0  3
   24.6089    6.9351    0.0000 C   0  0
   23.8982    5.7041    0.0000 C   0  0
   24.6089    6.1144    0.0000 C   0  0
   21.0179    7.2397    0.0000 P   0  0
   20.6560    6.6122    0.0000 O   0  5
   21.0179    7.9880    0.0000 O   0  0
   17.4302    5.8217    0.0000 C   0  0
   17.4302    5.0000    0.0000 O   0  0
   16.7197    6.2322    0.0000 C   0  0
   16.0031    5.8215    0.0000 C   0  0
   15.2868    6.2323    0.0000 C   0  0
   14.5706    5.8215    0.0000 C   0  0
   13.8544    6.2323    0.0000 C   0  0
   13.1381    5.8215    0.0000 C   0  0
   12.4219    6.2323    0.0000 C   0  0
   11.7057    5.8215    0.0000 C   0  0
   10.9895    6.2323    0.0000 C   0  0
   10.2732    5.8215    0.0000 C   0  0
    9.5570    6.2323    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1245    6.2323    0.0000 C   0  0
    7.4083    5.8215    0.0000 C   0  0
    6.6921    6.2323    0.0000 C   0  0
    5.9759    5.8215    0.0000 C   0  0
   15.0272    7.3624    0.0000 C   0  0
   14.3110    6.9525    0.0000 C   0  0
   13.5947    7.3624    0.0000 C   0  0
   12.8785    6.9525    0.0000 C   0  0
   12.1623    7.3624    0.0000 C   0  0
   11.4461    6.9525    0.0000 C   0  0
   10.7298    7.3624    0.0000 C   0  0
   10.0136    6.9525    0.0000 C   0  0
    9.2974    7.3624    0.0000 C   0  0
    8.5811    6.9525    0.0000 C   0  0
    7.8649    7.3624    0.0000 C   0  0
    7.1487    6.9525    0.0000 C   0  0
    6.4325    7.3624    0.0000 C   0  0
    5.7162    6.9525    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010726

> <Synonyms>
LMGP01010726

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010726

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C\CCCCCC

> <MMDid>
25615

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.6551    6.9622    0.0000 C   0  0  1  0  0  0
   17.9409    7.3733    0.0000 C   0  0
   17.2265    6.9622    0.0000 O   0  0
   16.5124    7.3733    0.0000 C   0  0
   16.5124    8.1990    0.0000 O   0  0
   18.2422    6.2480    0.0000 O   0  0
   15.7982    6.9622    0.0000 C   0  0
   19.3695    7.3746    0.0000 C   0  0
   20.0839    6.9622    0.0000 O   0  0
   21.8522    6.9450    0.0000 O   0  0
   22.5665    6.5326    0.0000 C   0  0
   23.2809    6.9450    0.0000 C   0  0
   23.9952    6.5326    0.0000 N   0  3
   24.7096    6.9450    0.0000 C   0  0
   23.9952    5.7077    0.0000 C   0  0
   24.7096    6.1201    0.0000 C   0  0
   21.1002    7.2512    0.0000 P   0  0
   20.7364    6.6205    0.0000 O   0  5
   21.1002    8.0034    0.0000 O   0  0
   17.4941    5.8259    0.0000 C   0  0
   17.4941    5.0000    0.0000 O   0  0
   16.7799    6.2385    0.0000 C   0  0
   16.0596    5.8257    0.0000 C   0  0
   15.3397    6.2386    0.0000 C   0  0
   14.6198    5.8257    0.0000 C   0  0
   13.8999    6.2386    0.0000 C   0  0
   13.1799    5.8257    0.0000 C   0  0
   12.4600    6.2386    0.0000 C   0  0
   11.7401    5.8257    0.0000 C   0  0
   11.0202    6.2386    0.0000 C   0  0
   10.3003    6.2386    0.0000 C   0  0
    9.5804    5.8257    0.0000 C   0  0
    8.8605    6.2386    0.0000 C   0  0
    8.1406    5.8257    0.0000 C   0  0
    7.4206    6.2386    0.0000 C   0  0
    6.7007    5.8257    0.0000 C   0  0
    5.9809    6.2386    0.0000 C   0  0
   15.0787    7.3744    0.0000 C   0  0
   14.3588    6.9625    0.0000 C   0  0
   13.6388    7.3744    0.0000 C   0  0
   12.9189    6.9625    0.0000 C   0  0
   12.1990    7.3744    0.0000 C   0  0
   11.4791    6.9625    0.0000 C   0  0
   10.7593    7.3744    0.0000 C   0  0
   10.0394    6.9625    0.0000 C   0  0
    9.3195    6.9625    0.0000 C   0  0
    8.5996    7.3744    0.0000 C   0  0
    7.8796    6.9625    0.0000 C   0  0
    7.1597    7.3744    0.0000 C   0  0
    6.4398    6.9625    0.0000 C   0  0
    5.7199    7.3744    0.0000 C   0  0
    5.0000    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010727

> <Synonyms>
LMGP01010727

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010727

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/CCCCCC

> <MMDid>
25616

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.6551    6.9622    0.0000 C   0  0  1  0  0  0
   17.9409    7.3733    0.0000 C   0  0
   17.2265    6.9622    0.0000 O   0  0
   16.5124    7.3733    0.0000 C   0  0
   16.5124    8.1990    0.0000 O   0  0
   18.2422    6.2480    0.0000 O   0  0
   15.7982    6.9622    0.0000 C   0  0
   19.3695    7.3746    0.0000 C   0  0
   20.0839    6.9622    0.0000 O   0  0
   21.8522    6.9450    0.0000 O   0  0
   22.5665    6.5326    0.0000 C   0  0
   23.2809    6.9450    0.0000 C   0  0
   23.9952    6.5326    0.0000 N   0  3
   24.7096    6.9450    0.0000 C   0  0
   23.9952    5.7077    0.0000 C   0  0
   24.7096    6.1201    0.0000 C   0  0
   21.1002    7.2512    0.0000 P   0  0
   20.7364    6.6205    0.0000 O   0  5
   21.1002    8.0034    0.0000 O   0  0
   17.4941    5.8259    0.0000 C   0  0
   17.4941    5.0000    0.0000 O   0  0
   16.7799    6.2385    0.0000 C   0  0
   16.0596    5.8257    0.0000 C   0  0
   15.3397    6.2386    0.0000 C   0  0
   14.6198    5.8257    0.0000 C   0  0
   13.8999    6.2386    0.0000 C   0  0
   13.1799    5.8257    0.0000 C   0  0
   12.4600    6.2386    0.0000 C   0  0
   11.7401    5.8257    0.0000 C   0  0
   11.0202    5.8257    0.0000 C   0  0
   10.3003    6.2386    0.0000 C   0  0
    9.5804    5.8257    0.0000 C   0  0
    8.8605    6.2386    0.0000 C   0  0
    8.1406    5.8257    0.0000 C   0  0
    7.4206    6.2386    0.0000 C   0  0
    6.7007    5.8257    0.0000 C   0  0
    5.9809    6.2386    0.0000 C   0  0
   15.0787    7.3744    0.0000 C   0  0
   14.3588    6.9625    0.0000 C   0  0
   13.6388    7.3744    0.0000 C   0  0
   12.9189    6.9625    0.0000 C   0  0
   12.1990    7.3744    0.0000 C   0  0
   11.4791    6.9625    0.0000 C   0  0
   10.7593    7.3744    0.0000 C   0  0
   10.0394    7.3744    0.0000 C   0  0
    9.3195    6.9625    0.0000 C   0  0
    8.5996    7.3744    0.0000 C   0  0
    7.8796    6.9625    0.0000 C   0  0
    7.1597    7.3744    0.0000 C   0  0
    6.4398    6.9625    0.0000 C   0  0
    5.7199    7.3744    0.0000 C   0  0
    5.0000    6.9625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010728

> <Synonyms>
LMGP01010728

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010728

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCC

> <MMDid>
25617

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.6192    6.9571    0.0000 C   0  0
   17.9068    7.3671    0.0000 C   0  0
   17.1942    6.9571    0.0000 O   0  0
   16.4820    7.3671    0.0000 C   0  0
   16.4820    8.1905    0.0000 O   0  0
   18.2073    6.2447    0.0000 O   0  0
   15.7697    6.9571    0.0000 C   0  0
   19.3317    7.3684    0.0000 C   0  0
   20.0441    6.9571    0.0000 O   0  0
   21.8078    6.9399    0.0000 O   0  0
   22.5203    6.5286    0.0000 C   0  0
   23.2328    6.9399    0.0000 C   0  0
   23.9452    6.5286    0.0000 N   0  3
   24.6577    6.9399    0.0000 C   0  0
   23.9452    5.7058    0.0000 C   0  0
   24.6577    6.1172    0.0000 C   0  0
   21.0578    7.2453    0.0000 P   0  0
   20.6949    6.6162    0.0000 O   0  5
   21.0578    7.9954    0.0000 O   0  0
   17.4611    5.8237    0.0000 C   0  0
   17.4611    5.0000    0.0000 O   0  0
   16.7488    6.2353    0.0000 C   0  0
   16.0304    5.8235    0.0000 C   0  0
   15.3124    6.2354    0.0000 C   0  0
   14.5944    5.8235    0.0000 C   0  0
   13.8764    6.2354    0.0000 C   0  0
   13.1583    5.8235    0.0000 C   0  0
   12.4403    6.2354    0.0000 C   0  0
   11.7223    5.8235    0.0000 C   0  0
   11.0043    6.2354    0.0000 C   0  0
   10.2863    5.8235    0.0000 C   0  0
    9.5683    6.2354    0.0000 C   0  0
    8.8503    5.8235    0.0000 C   0  0
    8.1323    6.2354    0.0000 C   0  0
    7.4143    5.8235    0.0000 C   0  0
    6.6963    6.2354    0.0000 C   0  0
    5.9783    5.8235    0.0000 C   0  0
    5.2603    6.2354    0.0000 C   0  0
   15.0521    7.3682    0.0000 C   0  0
   14.3341    6.9574    0.0000 C   0  0
   13.6161    7.3682    0.0000 C   0  0
   12.8981    6.9574    0.0000 C   0  0
   12.1801    7.3682    0.0000 C   0  0
   11.4621    6.9574    0.0000 C   0  0
   10.7441    7.3682    0.0000 C   0  0
   10.0260    7.3682    0.0000 C   0  0
    9.3080    6.9574    0.0000 C   0  0
    8.5900    7.3682    0.0000 C   0  0
    7.8720    6.9574    0.0000 C   0  0
    7.1540    7.3682    0.0000 C   0  0
    6.4360    6.9574    0.0000 C   0  0
    5.7180    7.3682    0.0000 C   0  0
    5.0000    6.9574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010729

> <Synonyms>
LMGP01010729

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010729

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25618

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   18.6534    6.9620    0.0000 C   0  0
   17.9392    7.3731    0.0000 C   0  0
   17.2249    6.9620    0.0000 O   0  0
   16.5109    7.3731    0.0000 C   0  0
   16.5109    8.1986    0.0000 O   0  0
   18.2406    6.2479    0.0000 O   0  0
   15.7968    6.9620    0.0000 C   0  0
   19.3677    7.3744    0.0000 C   0  0
   20.0819    6.9620    0.0000 O   0  0
   21.8499    6.9448    0.0000 O   0  0
   22.5641    6.5324    0.0000 C   0  0
   23.2784    6.9448    0.0000 C   0  0
   23.9927    6.5324    0.0000 N   0  3
   24.7070    6.9448    0.0000 C   0  0
   23.9927    5.7076    0.0000 C   0  0
   24.7070    6.1200    0.0000 C   0  0
   21.0980    7.2509    0.0000 P   0  0
   20.7342    6.6203    0.0000 O   0  5
   21.0980    8.0029    0.0000 O   0  0
   17.4925    5.8258    0.0000 C   0  0
   17.4925    5.0000    0.0000 O   0  0
   16.7783    6.2384    0.0000 C   0  0
   16.0581    5.8256    0.0000 C   0  0
   15.3383    6.2385    0.0000 C   0  0
   14.6185    5.8256    0.0000 C   0  0
   13.8987    6.2385    0.0000 C   0  0
   13.1789    5.8256    0.0000 C   0  0
   12.4591    6.2385    0.0000 C   0  0
   11.7392    5.8256    0.0000 C   0  0
   11.0194    5.8256    0.0000 C   0  0
   10.2996    6.2385    0.0000 C   0  0
    9.5798    5.8256    0.0000 C   0  0
    8.8600    6.2385    0.0000 C   0  0
    8.1402    5.8256    0.0000 C   0  0
    7.4204    6.2385    0.0000 C   0  0
    6.7006    5.8256    0.0000 C   0  0
    5.9807    6.2385    0.0000 C   0  0
    5.2609    5.8256    0.0000 C   0  0
   15.0774    7.3742    0.0000 C   0  0
   14.3576    6.9623    0.0000 C   0  0
   13.6378    7.3742    0.0000 C   0  0
   12.9179    6.9623    0.0000 C   0  0
   12.1981    7.3742    0.0000 C   0  0
   11.4783    6.9623    0.0000 C   0  0
   10.7585    7.3742    0.0000 C   0  0
   10.0387    7.3742    0.0000 C   0  0
    9.3189    6.9623    0.0000 C   0  0
    8.5991    7.3742    0.0000 C   0  0
    7.8793    6.9623    0.0000 C   0  0
    7.1594    7.3742    0.0000 C   0  0
    6.4396    6.9623    0.0000 C   0  0
    5.7198    7.3742    0.0000 C   0  0
    5.0000    6.9623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010730

> <Synonyms>
LMGP01010730

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010730

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25619

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.7249    6.9723    0.0000 C   0  0  1  0  0  0
   18.0071    7.3856    0.0000 C   0  0
   17.2890    6.9723    0.0000 O   0  0
   16.5712    7.3856    0.0000 C   0  0
   16.5712    8.2154    0.0000 O   0  0
   18.3100    6.2544    0.0000 O   0  0
   15.8534    6.9723    0.0000 C   0  0
   19.4430    7.3869    0.0000 C   0  0
   20.1610    6.9723    0.0000 O   0  0
   21.9383    6.9550    0.0000 O   0  0
   22.6563    6.5405    0.0000 C   0  0
   23.3743    6.9550    0.0000 C   0  0
   24.0923    6.5405    0.0000 N   0  3
   24.8104    6.9550    0.0000 C   0  0
   24.0923    5.7113    0.0000 C   0  0
   24.8104    6.1259    0.0000 C   0  0
   21.1825    7.2627    0.0000 P   0  0
   20.8168    6.6288    0.0000 O   0  5
   21.1825    8.0187    0.0000 O   0  0
   17.5579    5.8301    0.0000 C   0  0
   17.5579    5.0000    0.0000 O   0  0
   16.8401    6.2449    0.0000 C   0  0
   16.1161    5.8299    0.0000 C   0  0
   15.3925    6.2450    0.0000 C   0  0
   14.6690    5.8299    0.0000 C   0  0
   13.9454    6.2450    0.0000 C   0  0
   13.2218    5.8299    0.0000 C   0  0
   12.4982    6.2450    0.0000 C   0  0
   11.7746    5.8299    0.0000 C   0  0
   11.0510    5.8299    0.0000 C   0  0
   10.3274    6.2450    0.0000 C   0  0
    9.6038    5.8299    0.0000 C   0  0
    8.8802    5.8299    0.0000 C   0  0
    8.1567    6.2450    0.0000 C   0  0
    7.4331    5.8299    0.0000 C   0  0
    6.7095    6.2450    0.0000 C   0  0
    5.9859    5.8299    0.0000 C   0  0
   15.1302    7.3867    0.0000 C   0  0
   14.4067    6.9726    0.0000 C   0  0
   13.6831    7.3867    0.0000 C   0  0
   12.9595    6.9726    0.0000 C   0  0
   12.2359    7.3867    0.0000 C   0  0
   11.5123    6.9726    0.0000 C   0  0
   10.7887    7.3867    0.0000 C   0  0
   10.0651    7.3867    0.0000 C   0  0
    9.3415    6.9726    0.0000 C   0  0
    8.6179    7.3867    0.0000 C   0  0
    7.8944    7.3867    0.0000 C   0  0
    7.1708    6.9726    0.0000 C   0  0
    6.4472    7.3867    0.0000 C   0  0
    5.7236    6.9726    0.0000 C   0  0
    5.0000    7.3867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010731

> <Synonyms>
LMGP01010731

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010731

> <Canonical_Smiles>
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCC

> <MMDid>
25620

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010732

> <Synonyms>
LMGP01010732

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010732

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25621

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010733

> <Synonyms>
LMGP01010733

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010733

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25622

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010734

> <Synonyms>
LMGP01010734

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010734

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25623

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010735

> <Synonyms>
LMGP01010735

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010735

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C

> <MMDid>
25624

> <Molecular_Formula>
C37H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010736

> <Synonyms>
LMGP01010736

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010736

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25625

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010737

> <Synonyms>
LMGP01010737

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010737

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25626

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010738

> <Synonyms>
LMGP01010738

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010738

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25627

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010740

> <Synonyms>
LMGP01010740

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010740

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25628

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010741

> <Synonyms>
LMGP01010741

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010741

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25629

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010743

> <Synonyms>
LMGP01010743

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010743

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25630

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010745

> <Synonyms>
LMGP01010745

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010745

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCC

> <MMDid>
25631

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010746

> <Synonyms>
LMGP01010746

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010746

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25632

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  2  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010747

> <Synonyms>
LMGP01010747

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010747

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25633

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010748

> <Synonyms>
LMGP01010748

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010748

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25634

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010749

> <Synonyms>
LMGP01010749

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010749

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\CCCCCC

> <MMDid>
25635

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010751

> <Synonyms>
LMGP01010751

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010751

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C/CCCCC

> <MMDid>
25636

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010752

> <Synonyms>
LMGP01010752

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010752

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C/CCCCC

> <MMDid>
25637

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010753

> <Synonyms>
LMGP01010753

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010753

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
25638

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010754

> <Synonyms>
LMGP01010754

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010754

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC\C=C/C

> <MMDid>
25639

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010755

> <Synonyms>
LMGP01010755

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010755

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC\C=C/C

> <MMDid>
25640

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010756

> <Synonyms>
LMGP01010756

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010756

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25641

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010757

> <Synonyms>
LMGP01010757

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010757

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25642

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010758

> <Synonyms>
LMGP01010758

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010758

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
25643

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010759

> <Synonyms>
LMGP01010759

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010759

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25644

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010760

> <Synonyms>
LMGP01010760

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010760

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25645

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  2  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010762

> <Synonyms>
LMGP01010762

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010762

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25646

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010763

> <Synonyms>
LMGP01010763

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010763

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25647

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010764

> <Synonyms>
LMGP01010764

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010764

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C=C\CCCCC

> <MMDid>
25648

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010765

> <Synonyms>
LMGP01010765

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010765

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCC

> <MMDid>
25649

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010766

> <Synonyms>
LMGP01010766

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010766

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25650

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010767

> <Synonyms>
LMGP01010767

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010767

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25651

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010769

> <Synonyms>
LMGP01010769

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010769

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25652

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010770

> <Synonyms>
LMGP01010770

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010770

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25653

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010771

> <Synonyms>
LMGP01010771

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010771

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25654

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010772

> <Synonyms>
LMGP01010772

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010772

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC

> <MMDid>
25655

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010774

> <Synonyms>
LMGP01010774

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010774

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25656

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010775

> <Synonyms>
LMGP01010775

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010775

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25657

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010776

> <Synonyms>
LMGP01010776

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010776

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C/C=C\CC

> <MMDid>
25658

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
    5.2555    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010777

> <Synonyms>
LMGP01010777

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010777

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25659

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
    5.2555    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010778

> <Synonyms>
LMGP01010778

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010778

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CCC

> <MMDid>
25660

> <Molecular_Formula>
C45H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.593456

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010779

> <Synonyms>
LMGP01010779

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010779

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25661

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010780

> <Synonyms>
LMGP01010780

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010780

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25662

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010782

> <Synonyms>
LMGP01010782

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010782

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25663

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010784

> <Synonyms>
LMGP01010784

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010784

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

> <MMDid>
25664

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010785

> <Synonyms>
LMGP01010785

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010785

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC\C=C/CCCCC

> <MMDid>
25665

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010786

> <Synonyms>
LMGP01010786

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010786

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCCCCCCCCCCCC

> <MMDid>
25666

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010787

> <Synonyms>
LMGP01010787

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010787

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/CCCCCCCCCCC

> <MMDid>
25667

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010789

> <Synonyms>
LMGP01010789

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010789

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCC\C=C/CCCCCCCC

> <MMDid>
25668

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010790

> <Synonyms>
LMGP01010790

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010790

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCCCCC\C=C/CCCCC

> <MMDid>
25669

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010791

> <Synonyms>
LMGP01010791

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010791

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CCCCCCCCCCC

> <MMDid>
25670

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010792

> <Synonyms>
LMGP01010792

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010792

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25671

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010793

> <Synonyms>
LMGP01010793

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010793

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/CCCC\C=C/CCCCC

> <MMDid>
25672

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010794

> <Synonyms>
LMGP01010794

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010794

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\CCCCCCCC

> <MMDid>
25673

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010795

> <Synonyms>
LMGP01010795

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010795

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCC\C=C/C\C=C/CCCCC

> <MMDid>
25674

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010797

> <Synonyms>
LMGP01010797

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010797

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <MMDid>
25675

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010798

> <Synonyms>
LMGP01010798

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010798

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CCCC\C=C/CCCCC

> <MMDid>
25676

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010800

> <Synonyms>
LMGP01010800

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010800

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25677

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010801

> <Synonyms>
LMGP01010801

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010801

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25678

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010803

> <Synonyms>
LMGP01010803

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010803

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25679

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    6.1860    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010804

> <Synonyms>
LMGP01010804

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010804

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C=C\C=C/C=C\CCCCC

> <MMDid>
25680

> <Molecular_Formula>
C46H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010806

> <Synonyms>
LMGP01010806

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010806

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25681

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    5.7906    0.0000 C   0  0
   11.2036    6.1860    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010807

> <Synonyms>
LMGP01010807

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010807

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C\C=C/C=C\C=C/CC

> <MMDid>
25682

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
    8.7564    6.8165    0.0000 C   0  0
    8.0901    7.1977    0.0000 C   0  0
    7.4237    6.8165    0.0000 C   0  0
    6.7574    7.1977    0.0000 C   0  0
    6.0911    6.8165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010808

> <Synonyms>
LMGP01010808

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010808

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25683

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010810

> <Synonyms>
LMGP01010810

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010810

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25684

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010812

> <Synonyms>
LMGP01010812

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010812

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25685

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010814

> <Synonyms>
LMGP01010814

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010814

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25686

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010815

> <Synonyms>
LMGP01010815

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010815

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25687

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010817

> <Synonyms>
LMGP01010817

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010817

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25688

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010819

> <Synonyms>
LMGP01010819

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010819

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25689

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010820

> <Synonyms>
LMGP01010820

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010820

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <MMDid>
25690

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010822

> <Synonyms>
LMGP01010822

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010822

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25691

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010823

> <Synonyms>
LMGP01010823

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010823

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C\C=C/C=C\C=C/C=C/CC

> <MMDid>
25692

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
    7.8970    7.0605    0.0000 C   0  0
    7.2723    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010824

> <Synonyms>
LMGP01010824

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010824

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25693

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
    8.3147    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010827

> <Synonyms>
LMGP01010827

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010827

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25694

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010828

> <Synonyms>
LMGP01010828

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010828

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25695

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010829

> <Synonyms>
LMGP01010829

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010829

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
25696

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010830

> <Synonyms>
LMGP01010830

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010830

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=C

> <MMDid>
25697

> <Molecular_Formula>
C29H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.374356

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010831

> <Synonyms>
LMGP01010831

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010831

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25698

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010832

> <Synonyms>
LMGP01010832

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010832

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
25699

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010833

> <Synonyms>
LMGP01010833

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010833

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC

> <MMDid>
25700

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010834

> <Synonyms>
LMGP01010834

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010834

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25701

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010835

> <Synonyms>
LMGP01010835

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010835

> <Canonical_Smiles>
CCCCCCC\C=C\CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C\CCCCCCC

> <MMDid>
25702

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010836

> <Synonyms>
LMGP01010836

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010836

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/CCCCCCC

> <MMDid>
25703

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010837

> <Synonyms>
LMGP01010837

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010837

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\CCCCCC

> <MMDid>
25704

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010838

> <Synonyms>
LMGP01010838

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010838

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\CCCCCC

> <MMDid>
25705

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010839

> <Synonyms>
LMGP01010839

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010839

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25706

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010842

> <Synonyms>
LMGP01010842

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010842

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
25707

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    6.8791    0.0000 C   0  0
    8.1966    7.2735    0.0000 C   0  0
    7.5073    6.8791    0.0000 C   0  0
    6.8180    7.2735    0.0000 C   0  0
    6.1287    6.8791    0.0000 C   0  0
    5.4394    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010843

> <Synonyms>
LMGP01010843

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010843

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25708

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010848

> <Synonyms>
LMGP01010848

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010848

> <Canonical_Smiles>
CCCCC\C=C\CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C\CCCCC

> <MMDid>
25709

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010849

> <Synonyms>
LMGP01010849

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010849

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C/CCCCC

> <MMDid>
25710

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010850

> <Synonyms>
LMGP01010850

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010850

> <Canonical_Smiles>
CCCC\C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C\CCCC

> <MMDid>
25711

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010851

> <Synonyms>
LMGP01010851

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010851

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
25712

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010852

> <Synonyms>
LMGP01010852

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010852

> <Canonical_Smiles>
CCC\C=C\CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC\C=C\CCC

> <MMDid>
25713

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010853

> <Synonyms>
LMGP01010853

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010853

> <Canonical_Smiles>
CCC\C=C/CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC\C=C/CCC

> <MMDid>
25714

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010854

> <Synonyms>
LMGP01010854

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010854

> <Canonical_Smiles>
CC\C=C\CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C\CC

> <MMDid>
25715

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010855

> <Synonyms>
LMGP01010855

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010855

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CC

> <MMDid>
25716

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010856

> <Synonyms>
LMGP01010856

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010856

> <Canonical_Smiles>
C\C=C\CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC\C=C\C

> <MMDid>
25717

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010857

> <Synonyms>
LMGP01010857

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010857

> <Canonical_Smiles>
C\C=C/CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC\C=C/C

> <MMDid>
25718

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010858

> <Synonyms>
LMGP01010858

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010858

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC=C)OC(=O)CCCCCCCCCCCCCCCC=C

> <MMDid>
25719

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010859

> <Synonyms>
LMGP01010859

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010859

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\CCCCCCCCCCCCCCC

> <MMDid>
25720

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    6.2126    0.0000 C   0  0
   15.8270    5.8083    0.0000 C   0  0
   15.1223    6.2126    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    6.9213    0.0000 C   0  0
   14.8668    7.3246    0.0000 C   0  0
   14.1620    6.9213    0.0000 C   0  0
   13.4572    7.3246    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010860

> <Synonyms>
LMGP01010860

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010860

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C/C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C/CCCCCCCCCCCCCCC

> <MMDid>
25721

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010861

> <Synonyms>
LMGP01010861

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010861

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C\C=C\CCCCCCCCCCCCCC

> <MMDid>
25722

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    5.8083    0.0000 C   0  0
   15.1223    6.2126    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    7.3246    0.0000 C   0  0
   14.1620    6.9213    0.0000 C   0  0
   13.4572    7.3246    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010862

> <Synonyms>
LMGP01010862

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010862

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/CC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C\C=C/CCCCCCCCCCCCCC

> <MMDid>
25723

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010863

> <Synonyms>
LMGP01010863

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010863

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C\CCCCCCCCCCCCC

> <MMDid>
25724

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010864

> <Synonyms>
LMGP01010864

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010864

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\CCCCCCCCCCCC

> <MMDid>
25725

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    7.3246    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010865

> <Synonyms>
LMGP01010865

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010865

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCCCCCCCCCC

> <MMDid>
25726

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010866

> <Synonyms>
LMGP01010866

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010866

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C\CCCCCCCCCCC

> <MMDid>
25727

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010867

> <Synonyms>
LMGP01010867

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010867

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C\CCCCCCCCCCC

> <MMDid>
25728

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010868

> <Synonyms>
LMGP01010868

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010868

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25729

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010869

> <Synonyms>
LMGP01010869

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010869

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25730

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010870

> <Synonyms>
LMGP01010870

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010870

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C\CCCCCCCCCC

> <MMDid>
25731

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010871

> <Synonyms>
LMGP01010871

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010871

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
25732

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010872

> <Synonyms>
LMGP01010872

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010872

> <Canonical_Smiles>
CCCCCCCCC\C=C\CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\CCCCCCCCC

> <MMDid>
25733

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010873

> <Synonyms>
LMGP01010873

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010873

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/CCCCCCCCC

> <MMDid>
25734

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010874

> <Synonyms>
LMGP01010874

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010874

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25735

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010875

> <Synonyms>
LMGP01010875

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010875

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25736

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010876

> <Synonyms>
LMGP01010876

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010876

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25737

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010877

> <Synonyms>
LMGP01010877

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010877

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
25738

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010878

> <Synonyms>
LMGP01010878

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010878

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25739

> <Molecular_Formula>
C28H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.358706

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010879

> <Synonyms>
LMGP01010879

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010879

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25740

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    6.8791    0.0000 C   0  0
   10.2644    7.2735    0.0000 C   0  0
    9.5751    6.8791    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010880

> <Synonyms>
LMGP01010880

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010880

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25741

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010881

> <Synonyms>
LMGP01010881

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010881

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25742

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010883

> <Synonyms>
LMGP01010883

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010883

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25743

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMGP01010885
DB05456

> <Synonyms>
LMGP01010885
ETC-588

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGP01010885

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25744

> <Molecular_Formula>
C42H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010886

> <Synonyms>
LMGP01010886

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010886

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\CC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25745

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010889

> <Synonyms>
LMGP01010889

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010889

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25746

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010890

> <Synonyms>
LMGP01010890

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010890

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25747

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  2  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010891

> <Synonyms>
LMGP01010891

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010891

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25748

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010893

> <Synonyms>
LMGP01010893

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010893

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25749

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010894

> <Synonyms>
LMGP01010894

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010894

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25750

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010896

> <Synonyms>
LMGP01010896

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010896

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25751

> <Molecular_Formula>
C44H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.577806

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010897

> <Synonyms>
LMGP01010897

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010897

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25752

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010899

> <Synonyms>
LMGP01010899

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010899

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25753

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010900

> <Synonyms>
LMGP01010900

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010900

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25754

> <Molecular_Formula>
C28H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.358706

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010901

> <Synonyms>
LMGP01010901

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010901

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25755

> <Molecular_Formula>
C28H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.358706

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    6.8791    0.0000 C   0  0
    8.1966    7.2735    0.0000 C   0  0
    7.5073    6.8791    0.0000 C   0  0
    6.8180    7.2735    0.0000 C   0  0
    6.1287    6.8791    0.0000 C   0  0
    5.4394    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010903

> <Synonyms>
LMGP01010903

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010903

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25756

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    6.8791    0.0000 C   0  0
    8.1966    7.2735    0.0000 C   0  0
    7.5073    6.8791    0.0000 C   0  0
    6.8180    7.2735    0.0000 C   0  0
    6.1287    6.8791    0.0000 C   0  0
    5.4394    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010906

> <Synonyms>
LMGP01010906

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010906

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25757

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    6.8791    0.0000 C   0  0
    8.1966    7.2735    0.0000 C   0  0
    7.5073    6.8791    0.0000 C   0  0
    6.8180    7.2735    0.0000 C   0  0
    6.1287    6.8791    0.0000 C   0  0
    5.4394    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010908

> <Synonyms>
LMGP01010908

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010908

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25758

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    7.1269    0.0000 C   0  0
   11.2146    6.7579    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    6.7579    0.0000 C   0  0
    7.9904    7.1269    0.0000 C   0  0
    7.3456    6.7579    0.0000 C   0  0
    6.7008    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010910

> <Synonyms>
LMGP01010910

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010910

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25759

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    7.1269    0.0000 C   0  0
   11.2146    6.7579    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    6.7579    0.0000 C   0  0
    7.9904    7.1269    0.0000 C   0  0
    7.3456    6.7579    0.0000 C   0  0
    6.7008    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010911

> <Synonyms>
LMGP01010911

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010911

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25760

> <Molecular_Formula>
C48H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    5.7396    0.0000 C   0  0
   13.3829    6.1095    0.0000 C   0  0
   12.7381    5.7396    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    5.7396    0.0000 C   0  0
    9.5139    6.1095    0.0000 C   0  0
    8.8690    5.7396    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    5.7396    0.0000 C   0  0
    5.6448    6.1095    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    7.1269    0.0000 C   0  0
   11.2146    6.7579    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    6.7579    0.0000 C   0  0
    7.9904    7.1269    0.0000 C   0  0
    7.3456    6.7579    0.0000 C   0  0
    6.7008    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010912

> <Synonyms>
LMGP01010912

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010912

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25761

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    7.1269    0.0000 C   0  0
   11.2146    6.7579    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    6.7579    0.0000 C   0  0
    7.9904    7.1269    0.0000 C   0  0
    7.3456    6.7579    0.0000 C   0  0
    6.7008    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010914

> <Synonyms>
LMGP01010914

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010914

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25762

> <Molecular_Formula>
C48H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.577806

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010916

> <Synonyms>
LMGP01010916

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010916

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25763

> <Molecular_Formula>
C30H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.390006

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010917

> <Synonyms>
LMGP01010917

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010917

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
25764

> <Molecular_Formula>
C30H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.390006

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010918

> <Synonyms>
LMGP01010918

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010918

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCC\C=C\C=C)OC(=O)CCCCCCCCCCCCC\C=C\C=C

> <MMDid>
25765

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  2  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010919

> <Synonyms>
LMGP01010919

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010919

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)O[C@@H](COC(=O)\C=C\CCCCCCCCCCCCCC=C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25766

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010920

> <Synonyms>
LMGP01010920

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010920

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)\C=C\C=C\CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25767

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010921

> <Synonyms>
LMGP01010921

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010921

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCC

> <MMDid>
25768

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  2  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010922

> <Synonyms>
LMGP01010922

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010922

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCC

> <MMDid>
25769

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010923

> <Synonyms>
LMGP01010923

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010923

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCC

> <MMDid>
25770

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    6.2126    0.0000 C   0  0
   15.8270    5.8083    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    6.9213    0.0000 C   0  0
   14.8668    7.3246    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010924

> <Synonyms>
LMGP01010924

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010924

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/C=C\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C/C=C\CCCCCCCCCCCCC

> <MMDid>
25771

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    7.3246    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010925

> <Synonyms>
LMGP01010925

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010925

> <Canonical_Smiles>
CCCCCCCC\C=C/CC\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC\C=C/CCCCCCCC

> <MMDid>
25772

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010926

> <Synonyms>
LMGP01010926

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010926

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25773

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010927

> <Synonyms>
LMGP01010927

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010927

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25774

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010928

> <Synonyms>
LMGP01010928

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010928

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
25775

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010929

> <Synonyms>
LMGP01010929

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010929

> <Canonical_Smiles>
CCCCC\C=C/C\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C\C=C/CCCCC

> <MMDid>
25776

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010930

> <Synonyms>
LMGP01010930

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010930

> <Canonical_Smiles>
CCCCCC\C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C\CCCCCC

> <MMDid>
25777

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010931

> <Synonyms>
LMGP01010931

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010931

> <Canonical_Smiles>
CCCCC\C=C\C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/CCCCC

> <MMDid>
25778

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010933

> <Synonyms>
LMGP01010933

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010933

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25779

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010934

> <Synonyms>
LMGP01010934

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010934

> <Canonical_Smiles>
CCCCCCC\C=C/C\C=C/CCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25780

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010936

> <Synonyms>
LMGP01010936

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010936

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25781

> <Molecular_Formula>
C44H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  2  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010938

> <Synonyms>
LMGP01010938

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010938

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25782

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010939

> <Synonyms>
LMGP01010939

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010939

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25783

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010940

> <Synonyms>
LMGP01010940

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010940

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25784

> <Molecular_Formula>
C28H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.343056

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010941

> <Synonyms>
LMGP01010941

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010941

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25785

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    6.1860    0.0000 C   0  0
    7.7571    5.7906    0.0000 C   0  0
    7.0679    6.1860    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010942

> <Synonyms>
LMGP01010942

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010942

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25786

> <Molecular_Formula>
C46H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010944

> <Synonyms>
LMGP01010944

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010944

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25787

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    5.7906    0.0000 C   0  0
   13.9607    6.1860    0.0000 C   0  0
   13.2714    5.7906    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    5.7906    0.0000 C   0  0
    9.8250    6.1860    0.0000 C   0  0
    9.1357    5.7906    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    5.7906    0.0000 C   0  0
    5.6893    6.1860    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
   10.9537    7.2735    0.0000 C   0  0
   10.2644    6.8791    0.0000 C   0  0
    9.5751    7.2735    0.0000 C   0  0
    8.8858    7.2735    0.0000 C   0  0
    8.1966    6.8791    0.0000 C   0  0
    7.5073    7.2735    0.0000 C   0  0
    6.8180    6.8791    0.0000 C   0  0
    6.1287    7.2735    0.0000 C   0  0
    5.4394    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010945

> <Synonyms>
LMGP01010945

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010945

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25788

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    7.1269    0.0000 C   0  0
   11.2146    6.7579    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010948

> <Synonyms>
LMGP01010948

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010948

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25789

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010949

> <Synonyms>
LMGP01010949

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010949

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25790

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    6.9213    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010950

> <Synonyms>
LMGP01010950

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010950

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25791

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010951

> <Synonyms>
LMGP01010951

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010951

> <Canonical_Smiles>
CCCCC\C=C\C=C\C=C\CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C=C\C=C\CCCCC

> <MMDid>
25792

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010952

> <Synonyms>
LMGP01010952

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010952

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\CCCC

> <MMDid>
25793

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010953

> <Synonyms>
LMGP01010953

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010953

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\CCCC

> <MMDid>
25794

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010954

> <Synonyms>
LMGP01010954

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010954

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C=C/CCCC

> <MMDid>
25795

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010957

> <Synonyms>
LMGP01010957

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010957

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25796

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    7.3246    0.0000 C   0  0
    5.7048    6.9213    0.0000 C   0  0
    5.0000    7.3246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010958

> <Synonyms>
LMGP01010958

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010958

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)\C=C\C=C\C=C\CCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25797

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    7.3246    0.0000 C   0  0
   12.7525    6.9213    0.0000 C   0  0
   12.0477    7.3246    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010959

> <Synonyms>
LMGP01010959

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010959

> <Canonical_Smiles>
CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC

> <MMDid>
25798

> <Molecular_Formula>
C44H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.499556

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010960

> <Synonyms>
LMGP01010960

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010960

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25799

> <Molecular_Formula>
C44H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010961

> <Synonyms>
LMGP01010961

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010961

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25800

> <Molecular_Formula>
C44H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.499556

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010962

> <Synonyms>
LMGP01010962

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010962

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CC

> <MMDid>
25801

> <Molecular_Formula>
C44H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.499556

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    6.2126    0.0000 C   0  0
   10.8936    5.8083    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    6.2126    0.0000 C   0  0
    8.0746    5.8083    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010963

> <Synonyms>
LMGP01010963

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010963

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C=C/C=C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25802

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    7.3246    0.0000 C   0  0
    8.5238    6.9213    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010964

> <Synonyms>
LMGP01010964

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010964

> <Canonical_Smiles>
CC\C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C=C/C=C\CC

> <MMDid>
25803

> <Molecular_Formula>
C44H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.499556

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    5.8083    0.0000 C   0  0
   14.4175    6.2126    0.0000 C   0  0
   13.7127    5.8083    0.0000 C   0  0
   13.0079    6.2126    0.0000 C   0  0
   12.3032    5.8083    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    6.2126    0.0000 C   0  0
    9.4841    5.8083    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    6.2126    0.0000 C   0  0
    6.6650    5.8083    0.0000 C   0  0
    5.9602    6.2126    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    7.3246    0.0000 C   0  0
    9.9334    6.9213    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    7.3246    0.0000 C   0  0
    7.1143    6.9213    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010965

> <Synonyms>
LMGP01010965

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010965

> <Canonical_Smiles>
CC\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C\C=C/C=C\CC

> <MMDid>
25804

> <Molecular_Formula>
C44H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.499556

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2759    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9042    0.0000 O   0  0
   22.9019    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0
   24.3006    6.5004    0.0000 N   0  3
   25.0000    6.9042    0.0000 C   0  0
   24.3006    5.6928    0.0000 C   0  0
   25.0000    6.0966    0.0000 C   0  0
   21.4665    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  5
   21.4665    7.9402    0.0000 O   0  0
   17.9361    5.8085    0.0000 C   0  0
   17.9361    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   16.5318    5.8083    0.0000 C   0  0
   15.8270    6.2126    0.0000 C   0  0
   15.1223    6.2126    0.0000 C   0  0
   14.4175    5.8083    0.0000 C   0  0
   13.7127    6.2126    0.0000 C   0  0
   13.0079    5.8083    0.0000 C   0  0
   12.3032    6.2126    0.0000 C   0  0
   11.5984    5.8083    0.0000 C   0  0
   10.8936    6.2126    0.0000 C   0  0
   10.1889    5.8083    0.0000 C   0  0
    9.4841    6.2126    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0746    6.2126    0.0000 C   0  0
    7.3698    5.8083    0.0000 C   0  0
    6.6650    6.2126    0.0000 C   0  0
    5.9602    5.8083    0.0000 C   0  0
   15.5715    7.3246    0.0000 C   0  0
   14.8668    6.9213    0.0000 C   0  0
   14.1620    7.3246    0.0000 C   0  0
   13.4572    6.9213    0.0000 C   0  0
   12.7525    7.3246    0.0000 C   0  0
   12.0477    6.9213    0.0000 C   0  0
   11.3429    7.3246    0.0000 C   0  0
   10.6382    6.9213    0.0000 C   0  0
    9.9334    7.3246    0.0000 C   0  0
    9.2286    6.9213    0.0000 C   0  0
    8.5238    7.3246    0.0000 C   0  0
    7.8191    6.9213    0.0000 C   0  0
    7.1143    7.3246    0.0000 C   0  0
    6.4095    6.9213    0.0000 C   0  0
    5.7048    7.3246    0.0000 C   0  0
    5.0000    6.9213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010966

> <Synonyms>
LMGP01010966

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010966

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/CCCCCCCCCCCCC

> <MMDid>
25805

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010967

> <Synonyms>
LMGP01010967

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010967

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25806

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010968

> <Synonyms>
LMGP01010968

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010968

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25807

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010969

> <Synonyms>
LMGP01010969

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010969

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25808

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010970

> <Synonyms>
LMGP01010970

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010970

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25809

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010971

> <Synonyms>
LMGP01010971

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010971

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25810

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010972

> <Synonyms>
LMGP01010972

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010972

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25811

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
    7.9699    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010973

> <Synonyms>
LMGP01010973

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010973

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25812

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
    7.9699    6.1713    0.0000 C   0  0
    7.2891    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010974

> <Synonyms>
LMGP01010974

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010974

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25813

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
    7.9699    6.1713    0.0000 C   0  0
    7.2891    5.7808    0.0000 C   0  0
    6.6083    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010975

> <Synonyms>
LMGP01010975

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010975

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25814

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
    7.9699    6.1713    0.0000 C   0  0
    7.2891    5.7808    0.0000 C   0  0
    6.6083    6.1713    0.0000 C   0  0
    5.9276    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010976

> <Synonyms>
LMGP01010976

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010976

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25815

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
    7.9699    6.1713    0.0000 C   0  0
    7.2891    5.7808    0.0000 C   0  0
    6.6083    6.1713    0.0000 C   0  0
    5.9276    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010977

> <Synonyms>
LMGP01010977

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010977

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25816

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010978

> <Synonyms>
LMGP01010978

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010978

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25817

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    5.7808    0.0000 C   0  0
   10.6930    6.1713    0.0000 C   0  0
   10.0122    5.7808    0.0000 C   0  0
    9.3315    6.1713    0.0000 C   0  0
    8.6507    5.7808    0.0000 C   0  0
    7.9699    6.1713    0.0000 C   0  0
    7.2891    5.7808    0.0000 C   0  0
    6.6083    6.1713    0.0000 C   0  0
    5.9276    5.7808    0.0000 C   0  0
    5.2468    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010979

> <Synonyms>
LMGP01010979

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010979

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25818

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
   11.4217    6.8165    0.0000 C   0  0
   10.7553    7.1977    0.0000 C   0  0
   10.0890    6.8165    0.0000 C   0  0
    9.4227    7.1977    0.0000 C   0  0
    8.7564    6.8165    0.0000 C   0  0
    8.0901    7.1977    0.0000 C   0  0
    7.4237    6.8165    0.0000 C   0  0
    6.7574    7.1977    0.0000 C   0  0
    6.0911    6.8165    0.0000 C   0  0
    5.4248    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010980

> <Synonyms>
LMGP01010980

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010980

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25819

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
    6.0559    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010981

> <Synonyms>
LMGP01010981

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010981

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25820

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
    7.8970    7.0605    0.0000 C   0  0
    7.2723    6.7030    0.0000 C   0  0
    6.6476    7.0605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010982

> <Synonyms>
LMGP01010982

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010982

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25821

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
    8.4151    6.9980    0.0000 C   0  0
    7.8093    6.6514    0.0000 C   0  0
    7.2035    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010983

> <Synonyms>
LMGP01010983

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010983

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25822

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0  1  0  0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
    8.3147    6.6029    0.0000 C   0  0
    7.7267    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010984

> <Synonyms>
LMGP01010984

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010984

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25823

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
    8.2200    6.8839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010985

> <Synonyms>
LMGP01010985

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010985

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25824

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0  1  0  0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    7.2454    0.0000 C   0  0
    9.7655    6.8559    0.0000 C   0  0
    9.0847    7.2454    0.0000 C   0  0
    8.4039    6.8559    0.0000 C   0  0
    7.7231    7.2454    0.0000 C   0  0
    7.0423    6.8559    0.0000 C   0  0
    6.3616    7.2454    0.0000 C   0  0
    5.6808    6.8559    0.0000 C   0  0
    5.0000    7.2454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010986

> <Synonyms>
LMGP01010986

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010986

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25825

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.2745    6.8556    0.0000 C   0  0
   18.5992    7.2444    0.0000 C   0  0
   17.9236    6.8556    0.0000 O   0  0
   17.2483    7.2444    0.0000 C   0  0
   17.2483    8.0251    0.0000 O   0  0
   18.8841    6.1802    0.0000 O   0  0
   16.5729    6.8556    0.0000 C   0  0
   19.9501    7.2456    0.0000 C   0  0
   20.6256    6.8556    0.0000 O   0  0
   22.2979    6.8393    0.0000 O   0  0
   22.9734    6.4493    0.0000 C   0  0
   23.6489    6.8393    0.0000 C   0  0
   24.3244    6.4493    0.0000 N   0  3
   25.0000    6.8393    0.0000 C   0  0
   24.3244    5.6692    0.0000 C   0  0
   25.0000    6.0593    0.0000 C   0  0
   21.5867    7.1289    0.0000 P   0  0
   21.2427    6.5324    0.0000 O   0  5
   21.5867    7.8401    0.0000 O   0  0
   18.1766    5.7810    0.0000 C   0  0
   18.1766    5.0000    0.0000 O   0  0
   17.5012    6.1712    0.0000 C   0  0
   16.8200    5.7808    0.0000 C   0  0
   16.1393    6.1713    0.0000 C   0  0
   15.4585    5.7808    0.0000 C   0  0
   14.7777    6.1713    0.0000 C   0  0
   14.0969    5.7808    0.0000 C   0  0
   13.4161    6.1713    0.0000 C   0  0
   12.7354    5.7808    0.0000 C   0  0
   12.0546    6.1713    0.0000 C   0  0
   11.3738    6.1713    0.0000 C   0  0
   10.6930    5.7808    0.0000 C   0  0
   10.0122    6.1713    0.0000 C   0  0
    9.3315    5.7808    0.0000 C   0  0
    8.6507    6.1713    0.0000 C   0  0
    7.9699    5.7808    0.0000 C   0  0
    7.2891    6.1713    0.0000 C   0  0
    6.6083    5.7808    0.0000 C   0  0
    5.9276    6.1713    0.0000 C   0  0
   15.8925    7.2454    0.0000 C   0  0
   15.2117    6.8559    0.0000 C   0  0
   14.5309    7.2454    0.0000 C   0  0
   13.8501    6.8559    0.0000 C   0  0
   13.1694    7.2454    0.0000 C   0  0
   12.4886    6.8559    0.0000 C   0  0
   11.8078    7.2454    0.0000 C   0  0
   11.1270    6.8559    0.0000 C   0  0
   10.4462    6.8559    0.0000 C   0  0
    9.7655    7.2454    0.0000 C   0  0
    9.0847    6.8559    0.0000 C   0  0
    8.4039    7.2454    0.0000 C   0  0
    7.7231    6.8559    0.0000 C   0  0
    7.0423    7.2454    0.0000 C   0  0
    6.3616    6.8559    0.0000 C   0  0
    5.6808    7.2454    0.0000 C   0  0
    5.0000    6.8559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010987

> <Synonyms>
LMGP01010987

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010987

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25826

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    7.8444    6.9537    0.0000 C   0  0
    7.1334    7.3630    0.0000 C   0  0
    6.4221    6.9537    0.0000 O   0  0
    5.7111    7.3630    0.0000 C   0  0
    5.7111    8.1850    0.0000 O   0  0
    7.4334    6.2426    0.0000 O   0  0
    5.0000    6.9537    0.0000 C   0  0
    8.5557    7.3643    0.0000 C   0  0
    9.2669    6.9537    0.0000 O   0  0
   11.0277    6.9365    0.0000 O   0  0
   11.7388    6.5259    0.0000 C   0  0
   12.4501    6.9365    0.0000 C   0  0
   13.1613    6.5259    0.0000 N   0  3
   13.8726    6.9365    0.0000 C   0  0
   13.1613    5.7046    0.0000 C   0  0
   13.8726    6.1153    0.0000 C   0  0
   10.2789    7.2414    0.0000 P   0  0
    9.9167    6.6134    0.0000 O   0  5
   10.2789    7.9902    0.0000 O   0  0
    6.6885    5.8223    0.0000 C   0  0
    6.6885    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20  6  1  0
 17  9  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010988

> <Synonyms>
LMGP01010988

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010988

> <Canonical_Smiles>
CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=O

> <MMDid>
25827

> <Molecular_Formula>
C11H22NO8P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.108306

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   16.8947    6.9524    0.0000 C   0  0  1  0  0  0
   16.1840    7.3615    0.0000 C   0  0
   15.4732    6.9524    0.0000 O   0  0
   14.7626    7.3615    0.0000 C   0  0
   14.7626    8.1830    0.0000 O   0  0
   16.4839    6.2418    0.0000 O   0  0
   14.0520    6.9524    0.0000 C   0  0
   17.6055    7.3628    0.0000 C   0  0
   18.3162    6.9524    0.0000 O   0  0
   20.0758    6.9353    0.0000 O   0  0
   20.7865    6.5249    0.0000 C   0  0
   21.4974    6.9353    0.0000 C   0  0
   22.2081    6.5249    0.0000 N   0  3
   22.9189    6.9353    0.0000 C   0  0
   22.2081    5.7042    0.0000 C   0  0
   22.9189    6.1146    0.0000 C   0  0
   19.3275    7.2400    0.0000 P   0  0
   18.9655    6.6124    0.0000 O   0  5
   19.3275    7.9883    0.0000 O   0  0
   15.7394    5.8218    0.0000 C   0  0
   15.7394    5.0000    0.0000 O   0  0
   15.0288    6.2324    0.0000 C   0  0
   14.3121    5.8216    0.0000 C   0  0
   13.5957    6.2325    0.0000 C   0  0
   12.8794    5.8216    0.0000 C   0  0
   12.1631    6.2325    0.0000 C   0  0
   11.4468    5.8216    0.0000 C   0  0
   10.7305    6.2325    0.0000 C   0  0
   10.0142    5.8216    0.0000 C   0  0
    9.2979    6.2325    0.0000 C   0  0
    8.5816    5.8216    0.0000 C   0  0
    7.8652    6.2325    0.0000 C   0  0
    7.1489    5.8216    0.0000 C   0  0
    6.4326    6.2325    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010989

> <Synonyms>
LMGP01010989

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010989

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25828

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   18.3265    6.9524    0.0000 C   0  0  1  0  0  0
   17.6159    7.3614    0.0000 C   0  0
   16.9051    6.9524    0.0000 O   0  0
   16.1946    7.3614    0.0000 C   0  0
   16.1946    8.1829    0.0000 O   0  0
   17.9158    6.2417    0.0000 O   0  0
   15.4840    6.9524    0.0000 C   0  0
   19.0373    7.3627    0.0000 C   0  0
   19.7479    6.9524    0.0000 O   0  0
   21.5074    6.9352    0.0000 O   0  0
   22.2181    6.5249    0.0000 C   0  0
   22.9289    6.9352    0.0000 C   0  0
   23.6396    6.5249    0.0000 N   0  3
   24.3504    6.9352    0.0000 C   0  0
   23.6396    5.7041    0.0000 C   0  0
   24.3504    6.1145    0.0000 C   0  0
   20.7592    7.2399    0.0000 P   0  0
   20.3972    6.6123    0.0000 O   0  5
   20.7592    7.9882    0.0000 O   0  0
   17.1713    5.8217    0.0000 C   0  0
   17.1713    5.0000    0.0000 O   0  0
   16.4607    6.2323    0.0000 C   0  0
   15.7440    5.8215    0.0000 C   0  0
   15.0278    6.2324    0.0000 C   0  0
   14.3115    5.8215    0.0000 C   0  0
   13.5952    6.2324    0.0000 C   0  0
   12.8789    5.8215    0.0000 C   0  0
   12.1627    6.2324    0.0000 C   0  0
   11.4464    5.8215    0.0000 C   0  0
   10.7301    6.2324    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2977    6.2324    0.0000 C   0  0
    8.5814    5.8215    0.0000 C   0  0
    7.8651    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010990

> <Synonyms>
LMGP01010990

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010990

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25829

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   18.3733    6.9592    0.0000 C   0  0  1  0  0  0
   17.6602    7.3697    0.0000 C   0  0
   16.9469    6.9592    0.0000 O   0  0
   16.2339    7.3697    0.0000 C   0  0
   16.2339    8.1940    0.0000 O   0  0
   17.9611    6.2461    0.0000 O   0  0
   15.5208    6.9592    0.0000 C   0  0
   19.0866    7.3710    0.0000 C   0  0
   19.7999    6.9592    0.0000 O   0  0
   21.5655    6.9420    0.0000 O   0  0
   22.2787    6.5302    0.0000 C   0  0
   22.9920    6.9420    0.0000 C   0  0
   23.7052    6.5302    0.0000 N   0  3
   24.4185    6.9420    0.0000 C   0  0
   23.7052    5.7066    0.0000 C   0  0
   24.4185    6.1184    0.0000 C   0  0
   20.8147    7.2477    0.0000 P   0  0
   20.4514    6.6180    0.0000 O   0  5
   20.8147    7.9986    0.0000 O   0  0
   17.2141    5.8246    0.0000 C   0  0
   17.2141    5.0000    0.0000 O   0  0
   16.5010    6.2366    0.0000 C   0  0
   15.7818    5.8244    0.0000 C   0  0
   15.0630    6.2367    0.0000 C   0  0
   14.3442    5.8244    0.0000 C   0  0
   13.6254    6.2367    0.0000 C   0  0
   12.9066    5.8244    0.0000 C   0  0
   12.1879    6.2367    0.0000 C   0  0
   11.4691    5.8244    0.0000 C   0  0
   10.7503    5.8244    0.0000 C   0  0
   10.0315    6.2367    0.0000 C   0  0
    9.3127    5.8244    0.0000 C   0  0
    8.5939    6.2367    0.0000 C   0  0
    7.8751    5.8244    0.0000 C   0  0
    7.1564    6.2367    0.0000 C   0  0
    6.4376    5.8244    0.0000 C   0  0
    5.7188    6.2367    0.0000 C   0  0
    5.0000    5.8244    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010991

> <Synonyms>
LMGP01010991

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010991

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25830

> <Molecular_Formula>
C28H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.358706

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8444    6.9537    0.0000 C   0  0  1  0  0  0
    7.1334    7.3630    0.0000 C   0  0
    6.4221    6.9537    0.0000 O   0  0
    5.7111    7.3630    0.0000 C   0  0
    5.7111    8.1850    0.0000 O   0  0
    7.4334    6.2426    0.0000 O   0  0
    5.0000    6.9537    0.0000 C   0  0
    8.5557    7.3643    0.0000 C   0  0
    9.2669    6.9537    0.0000 O   0  0
   11.0277    6.9365    0.0000 O   0  0
   11.7388    6.5259    0.0000 C   0  0
   12.4501    6.9365    0.0000 C   0  0
   13.1613    6.5259    0.0000 N   0  3
   13.8726    6.9365    0.0000 C   0  0
   13.1613    5.7046    0.0000 C   0  0
   13.8726    6.1153    0.0000 C   0  0
   10.2789    7.2414    0.0000 P   0  0
    9.9167    6.6134    0.0000 O   0  5
   10.2789    7.9902    0.0000 O   0  0
    6.6885    5.8223    0.0000 C   0  0
    6.6885    5.0000    0.0000 O   0  0
    5.9774    6.2331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010992

> <Synonyms>
LMGP01010992

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010992

> <Canonical_Smiles>
CC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25831

> <Molecular_Formula>
C12H24NO8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.123956

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8444    6.9537    0.0000 C   0  0  2  0  0  0
    7.1334    7.3630    0.0000 C   0  0
    6.4221    6.9537    0.0000 O   0  0
    5.7111    7.3630    0.0000 C   0  0
    5.7111    8.1850    0.0000 O   0  0
    7.4334    6.2426    0.0000 O   0  0
    5.0000    6.9537    0.0000 C   0  0
    8.5557    7.3643    0.0000 C   0  0
    9.2669    6.9537    0.0000 O   0  0
   11.0277    6.9365    0.0000 O   0  0
   11.7388    6.5259    0.0000 C   0  0
   12.4501    6.9365    0.0000 C   0  0
   13.1613    6.5259    0.0000 N   0  3
   13.8726    6.9365    0.0000 C   0  0
   13.1613    5.7046    0.0000 C   0  0
   13.8726    6.1153    0.0000 C   0  0
   10.2789    7.2414    0.0000 P   0  0
    9.9167    6.6134    0.0000 O   0  5
   10.2789    7.9902    0.0000 O   0  0
    6.6885    5.8223    0.0000 C   0  0
    6.6885    5.0000    0.0000 O   0  0
    5.9774    6.2331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010993

> <Synonyms>
LMGP01010993

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010993

> <Canonical_Smiles>
CC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25832

> <Molecular_Formula>
C12H24NO8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.123956

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.8444    6.9537    0.0000 C   0  0
    7.1334    7.3630    0.0000 C   0  0
    6.4221    6.9537    0.0000 O   0  0
    5.7111    7.3630    0.0000 C   0  0
    5.7111    8.1850    0.0000 O   0  0
    7.4334    6.2426    0.0000 O   0  0
    5.0000    6.9537    0.0000 C   0  0
    8.5557    7.3643    0.0000 C   0  0
    9.2669    6.9537    0.0000 O   0  0
   11.0277    6.9365    0.0000 O   0  0
   11.7388    6.5259    0.0000 C   0  0
   12.4501    6.9365    0.0000 C   0  0
   13.1613    6.5259    0.0000 N   0  3
   13.8726    6.9365    0.0000 C   0  0
   13.1613    5.7046    0.0000 C   0  0
   13.8726    6.1153    0.0000 C   0  0
   10.2789    7.2414    0.0000 P   0  0
    9.9167    6.6134    0.0000 O   0  5
   10.2789    7.9902    0.0000 O   0  0
    6.6885    5.8223    0.0000 C   0  0
    6.6885    5.0000    0.0000 O   0  0
    5.9774    6.2331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010994

> <Synonyms>
LMGP01010994

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010994

> <Canonical_Smiles>
CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
25833

> <Molecular_Formula>
C12H24NO8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.123956

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010995

> <Synonyms>
LMGP01010995

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010995

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25834

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010996

> <Synonyms>
LMGP01010996

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010996

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25835

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010997

> <Synonyms>
LMGP01010997

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010997

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25836

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010998

> <Synonyms>
LMGP01010998

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010998

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25837

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01010999

> <Synonyms>
LMGP01010999

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01010999

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25838

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011001

> <Synonyms>
LMGP01011001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25839

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011003

> <Synonyms>
LMGP01011003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25840

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011006

> <Synonyms>
LMGP01011006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C\CCCCC

> <MMDid>
25841

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011007

> <Synonyms>
LMGP01011007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C\CCCC

> <MMDid>
25842

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    6.1328    0.0000 C   0  0
   13.7975    5.7551    0.0000 C   0  0
   13.1391    6.1328    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011008

> <Synonyms>
LMGP01011008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25843

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    5.7551    0.0000 C   0  0
   13.1391    6.1328    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011009

> <Synonyms>
LMGP01011009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
25844

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011011

> <Synonyms>
LMGP01011011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
25845

> <Molecular_Formula>
C46H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011012

> <Synonyms>
LMGP01011012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
25846

> <Molecular_Formula>
C46H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011013

> <Synonyms>
LMGP01011013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25847

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  2  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011015

> <Synonyms>
LMGP01011015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25848

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011016

> <Synonyms>
LMGP01011016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011016

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25849

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011018

> <Synonyms>
LMGP01011018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011018

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

> <MMDid>
25850

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    5.7551    0.0000 C   0  0
   14.4558    6.1328    0.0000 C   0  0
   13.7975    5.7551    0.0000 C   0  0
   13.1391    6.1328    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011019

> <Synonyms>
LMGP01011019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011019

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCCCCCCCCCCCC

> <MMDid>
25851

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    6.1328    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011020

> <Synonyms>
LMGP01011020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011020

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/CCCCCCCCCCC

> <MMDid>
25852

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011022

> <Synonyms>
LMGP01011022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011022

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
25853

> <Molecular_Formula>
C48H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
    5.2387    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011024

> <Synonyms>
LMGP01011024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25854

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
    6.0559    7.1269    0.0000 C   0  0
    5.4111    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011029

> <Synonyms>
LMGP01011029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25855

> <Molecular_Formula>
C50H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.624756

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
    7.8970    7.0605    0.0000 C   0  0
    7.2723    6.7030    0.0000 C   0  0
    6.6476    7.0605    0.0000 C   0  0
    6.0229    6.7030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011030

> <Synonyms>
LMGP01011030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011030

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25856

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
    8.4151    6.9980    0.0000 C   0  0
    7.8093    6.6514    0.0000 C   0  0
    7.2035    6.9980    0.0000 C   0  0
    6.5977    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011031

> <Synonyms>
LMGP01011031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25857

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
    8.3147    6.6029    0.0000 C   0  0
    7.7267    6.9393    0.0000 C   0  0
    7.1387    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011033

> <Synonyms>
LMGP01011033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25858

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
    8.2200    6.8839    0.0000 C   0  0
    7.6488    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011034

> <Synonyms>
LMGP01011034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25859

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011035

> <Synonyms>
LMGP01011035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
25860

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011036

> <Synonyms>
LMGP01011036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011036

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\CCCCCCCC

> <MMDid>
25861

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    6.7948    0.0000 C   0  0
    7.6335    7.1715    0.0000 C   0  0
    6.9751    6.7948    0.0000 C   0  0
    6.3167    7.1715    0.0000 C   0  0
    5.6584    6.7948    0.0000 C   0  0
    5.0000    7.1715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011037

> <Synonyms>
LMGP01011037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25862

> <Molecular_Formula>
C44H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.609106

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    6.7948    0.0000 C   0  0
    7.6335    7.1715    0.0000 C   0  0
    6.9751    6.7948    0.0000 C   0  0
    6.3167    7.1715    0.0000 C   0  0
    5.6584    6.7948    0.0000 C   0  0
    5.0000    7.1715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011039

> <Synonyms>
LMGP01011039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011039

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25863

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    6.7579    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
    6.0559    7.1269    0.0000 C   0  0
    5.4111    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011040

> <Synonyms>
LMGP01011040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25864

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    6.7579    0.0000 C   0  0
    9.9249    7.1269    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    6.7579    0.0000 C   0  0
    7.9904    7.1269    0.0000 C   0  0
    7.3456    6.7579    0.0000 C   0  0
    6.7008    7.1269    0.0000 C   0  0
    6.0559    6.7579    0.0000 C   0  0
    5.4111    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011041

> <Synonyms>
LMGP01011041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25865

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011042

> <Synonyms>
LMGP01011042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011042

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCCCC

> <MMDid>
25866

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    7.1715    0.0000 C   0  0
   10.9253    6.7948    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    6.7948    0.0000 C   0  0
    7.6335    7.1715    0.0000 C   0  0
    6.9751    6.7948    0.0000 C   0  0
    6.3167    7.1715    0.0000 C   0  0
    5.6584    6.7948    0.0000 C   0  0
    5.0000    7.1715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011043

> <Synonyms>
LMGP01011043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011043

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC

> <MMDid>
25867

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    6.1328    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8721    6.1328    0.0000 C   0  0
    7.2138    5.7551    0.0000 C   0  0
    6.5554    6.1328    0.0000 C   0  0
    5.8970    5.7551    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    7.1715    0.0000 C   0  0
   10.9253    6.7948    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    6.7948    0.0000 C   0  0
    7.6335    7.1715    0.0000 C   0  0
    6.9751    6.7948    0.0000 C   0  0
    6.3167    7.1715    0.0000 C   0  0
    5.6584    6.7948    0.0000 C   0  0
    5.0000    7.1715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011044

> <Synonyms>
LMGP01011044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011044

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC

> <MMDid>
25868

> <Molecular_Formula>
C48H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011045

> <Synonyms>
LMGP01011045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011045

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\C\C=C\CCCCC

> <MMDid>
25869

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  2  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011046

> <Synonyms>
LMGP01011046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011046

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C=C\C(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCCCC

> <MMDid>
25870

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011047

> <Synonyms>
LMGP01011047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011047

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25871

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011048

> <Synonyms>
LMGP01011048

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011048

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
25872

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    7.1715    0.0000 C   0  0
   13.5588    6.7948    0.0000 C   0  0
   12.9004    7.1715    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011050

> <Synonyms>
LMGP01011050

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011050

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25873

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    5.7551    0.0000 C   0  0
   11.8224    6.1328    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    7.1715    0.0000 C   0  0
   13.5588    6.7948    0.0000 C   0  0
   12.9004    7.1715    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011051

> <Synonyms>
LMGP01011051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011051

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25874

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    5.7551    0.0000 C   0  0
   14.4558    6.1328    0.0000 C   0  0
   13.7975    5.7551    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    5.7551    0.0000 C   0  0
   10.5056    6.1328    0.0000 C   0  0
    9.8472    5.7551    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
    7.8721    5.7551    0.0000 C   0  0
    7.2138    6.1328    0.0000 C   0  0
    6.5554    5.7551    0.0000 C   0  0
    5.8970    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    7.1715    0.0000 C   0  0
   13.5588    6.7948    0.0000 C   0  0
   12.9004    7.1715    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    7.1715    0.0000 C   0  0
    9.6086    6.7948    0.0000 C   0  0
    8.9502    7.1715    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011053

> <Synonyms>
LMGP01011053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011053

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
25875

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    7.1269    0.0000 C   0  0
   13.7940    6.7579    0.0000 C   0  0
   13.1491    7.1269    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    6.7579    0.0000 C   0  0
    6.0559    7.1269    0.0000 C   0  0
    5.4111    6.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011054

> <Synonyms>
LMGP01011054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011054

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25876

> <Molecular_Formula>
C50H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.562156

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.8990    6.3291    0.0000 C   0  0  1  0  0  0
   20.4153    6.6076    0.0000 C   0  0
   19.9314    6.3291    0.0000 O   0  0
   19.4477    6.6076    0.0000 C   0  0
   19.4477    7.1668    0.0000 O   0  0
   20.6194    5.8453    0.0000 O   0  0
   18.9639    6.3291    0.0000 C   0  0
   21.3829    6.6085    0.0000 C   0  0
   21.8668    6.3291    0.0000 O   0  0
   23.0646    6.3175    0.0000 O   0  0
   23.5484    6.0381    0.0000 C   0  0
   24.0323    6.3175    0.0000 C   0  0
   24.5161    6.0381    0.0000 N   0  3
   25.0000    6.3175    0.0000 C   0  0
   24.5161    5.4794    0.0000 C   0  0
   25.0000    5.7587    0.0000 C   0  0
   22.5552    6.5248    0.0000 P   0  0
   22.3087    6.0976    0.0000 O   0  5
   22.5552    7.0343    0.0000 O   0  0
   20.1126    5.5594    0.0000 C   0  0
   20.1126    5.0000    0.0000 O   0  0
   19.6289    5.8389    0.0000 C   0  0
   19.1410    5.5593    0.0000 C   0  0
   18.6534    5.8390    0.0000 C   0  0
   18.1657    5.5593    0.0000 C   0  0
   17.6781    5.8390    0.0000 C   0  0
   17.1905    5.5593    0.0000 C   0  0
   16.7029    5.8390    0.0000 C   0  0
   16.2153    5.5593    0.0000 C   0  0
   15.7276    5.8390    0.0000 C   0  0
   15.2400    5.5593    0.0000 C   0  0
   14.7524    5.8390    0.0000 C   0  0
   14.2648    5.5593    0.0000 C   0  0
   13.7772    5.8390    0.0000 C   0  0
   13.2895    5.5593    0.0000 C   0  0
   12.8019    5.8390    0.0000 C   0  0
   12.3143    5.5593    0.0000 C   0  0
   11.8267    5.8390    0.0000 C   0  0
   11.3391    5.5593    0.0000 C   0  0
   10.8514    5.8390    0.0000 C   0  0
   10.3638    5.5593    0.0000 C   0  0
    9.8762    5.8390    0.0000 C   0  0
    9.3886    5.5593    0.0000 C   0  0
    8.9010    5.8390    0.0000 C   0  0
    8.4133    5.5593    0.0000 C   0  0
    7.9257    5.8390    0.0000 C   0  0
    7.4381    5.5593    0.0000 C   0  0
    6.9505    5.8390    0.0000 C   0  0
    6.4629    5.5593    0.0000 C   0  0
    5.9752    5.8390    0.0000 C   0  0
    5.4876    5.5593    0.0000 C   0  0
    5.0000    5.8390    0.0000 C   0  0
   18.4766    6.6083    0.0000 C   0  0
   17.9890    6.3293    0.0000 C   0  0
   17.5014    6.6083    0.0000 C   0  0
   17.0137    6.6083    0.0000 C   0  0
   16.5261    6.3293    0.0000 C   0  0
   16.0385    6.6083    0.0000 C   0  0
   15.5509    6.6083    0.0000 C   0  0
   15.0633    6.3293    0.0000 C   0  0
   14.5756    6.6083    0.0000 C   0  0
   14.0880    6.6083    0.0000 C   0  0
   13.6004    6.3293    0.0000 C   0  0
   13.1128    6.6083    0.0000 C   0  0
   12.6252    6.6083    0.0000 C   0  0
   12.1375    6.3293    0.0000 C   0  0
   11.6499    6.6083    0.0000 C   0  0
   11.1623    6.3293    0.0000 C   0  0
   10.6747    6.6083    0.0000 C   0  0
   10.1871    6.3293    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  7 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011055

> <Synonyms>
LMGP01011055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011055

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25877

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8099    7.1705    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5035    7.1705    0.0000 C   0  0
   17.5035    7.9255    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8503    6.7945    0.0000 C   0  0
   20.1164    7.1717    0.0000 C   0  0
   20.7696    6.7945    0.0000 O   0  0
   22.3868    6.7788    0.0000 O   0  0
   23.0401    6.4016    0.0000 C   0  0
   23.6934    6.7788    0.0000 C   0  0
   24.3467    6.4016    0.0000 N   0  3
   25.0000    6.7788    0.0000 C   0  0
   24.3467    5.6472    0.0000 C   0  0
   25.0000    6.0244    0.0000 C   0  0
   21.6991    7.0588    0.0000 P   0  0
   21.3663    6.4820    0.0000 O   0  5
   21.6991    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   17.0893    5.7551    0.0000 C   0  0
   16.4309    6.1328    0.0000 C   0  0
   15.7726    5.7551    0.0000 C   0  0
   15.1142    6.1328    0.0000 C   0  0
   14.4558    5.7551    0.0000 C   0  0
   13.7975    6.1328    0.0000 C   0  0
   13.1391    5.7551    0.0000 C   0  0
   12.4807    6.1328    0.0000 C   0  0
   11.8224    5.7551    0.0000 C   0  0
   11.1640    6.1328    0.0000 C   0  0
   10.5056    5.7551    0.0000 C   0  0
    9.8472    6.1328    0.0000 C   0  0
    9.1889    5.7551    0.0000 C   0  0
    8.5305    6.1328    0.0000 C   0  0
   16.1923    7.1715    0.0000 C   0  0
   15.5339    6.7948    0.0000 C   0  0
   14.8755    7.1715    0.0000 C   0  0
   14.2172    6.7948    0.0000 C   0  0
   13.5588    7.1715    0.0000 C   0  0
   12.9004    6.7948    0.0000 C   0  0
   12.2421    7.1715    0.0000 C   0  0
   11.5837    6.7948    0.0000 C   0  0
   10.9253    7.1715    0.0000 C   0  0
   10.2670    6.7948    0.0000 C   0  0
    9.6086    7.1715    0.0000 C   0  0
    8.9502    6.7948    0.0000 C   0  0
    8.2918    7.1715    0.0000 C   0  0
    7.6335    6.7948    0.0000 C   0  0
    6.9751    7.1715    0.0000 C   0  0
    6.3167    6.7948    0.0000 C   0  0
    5.6584    7.1715    0.0000 C   0  0
    5.0000    6.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011056

> <Synonyms>
LMGP01011056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011056

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\C\C=C\C\C=C\C\C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25878

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    6.1095    0.0000 C   0  0
   15.3174    5.7396    0.0000 C   0  0
   14.6726    6.1095    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    6.1095    0.0000 C   0  0
   11.4484    5.7396    0.0000 C   0  0
   10.8035    6.1095    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    6.1095    0.0000 C   0  0
    7.5794    5.7396    0.0000 C   0  0
    6.9345    6.1095    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    7.1269    0.0000 C   0  0
   13.7940    6.7579    0.0000 C   0  0
   13.1491    7.1269    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
   11.8595    6.7579    0.0000 C   0  0
   11.2146    7.1269    0.0000 C   0  0
   10.5698    7.1269    0.0000 C   0  0
    9.9249    6.7579    0.0000 C   0  0
    9.2801    7.1269    0.0000 C   0  0
    8.6353    7.1269    0.0000 C   0  0
    7.9904    6.7579    0.0000 C   0  0
    7.3456    7.1269    0.0000 C   0  0
    6.7008    7.1269    0.0000 C   0  0
    6.0559    6.7579    0.0000 C   0  0
    5.4111    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011060

> <Synonyms>
LMGP01011060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011060

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25879

> <Molecular_Formula>
C50H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.546506

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011061

> <Synonyms>
LMGP01011061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011061

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25880

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011062

> <Synonyms>
LMGP01011062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011062

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25881

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011063

> <Synonyms>
LMGP01011063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011063

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25882

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011064

> <Synonyms>
LMGP01011064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011064

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25883

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011065

> <Synonyms>
LMGP01011065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011065

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25884

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011066

> <Synonyms>
LMGP01011066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011066

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25885

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011067

> <Synonyms>
LMGP01011067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011067

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25886

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011068

> <Synonyms>
LMGP01011068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25887

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
    7.7806    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011069

> <Synonyms>
LMGP01011069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011069

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25888

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
    7.7806    6.0967    0.0000 C   0  0
    7.1432    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011070

> <Synonyms>
LMGP01011070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25889

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
    7.7806    6.0967    0.0000 C   0  0
    7.1432    5.7310    0.0000 C   0  0
    6.5058    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011071

> <Synonyms>
LMGP01011071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25890

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0  1  0  0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
    7.7806    6.0967    0.0000 C   0  0
    7.1432    5.7310    0.0000 C   0  0
    6.5058    6.0967    0.0000 C   0  0
    5.8684    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011072

> <Synonyms>
LMGP01011072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25891

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
    7.7806    6.0967    0.0000 C   0  0
    7.1432    5.7310    0.0000 C   0  0
    6.5058    6.0967    0.0000 C   0  0
    5.8684    5.7310    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011073

> <Synonyms>
LMGP01011073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011073

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25892

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    5.7310    0.0000 C   0  0
   10.3302    6.0967    0.0000 C   0  0
    9.6928    5.7310    0.0000 C   0  0
    9.0554    6.0967    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
    7.7806    6.0967    0.0000 C   0  0
    7.1432    5.7310    0.0000 C   0  0
    6.5058    6.0967    0.0000 C   0  0
    5.8684    5.7310    0.0000 C   0  0
    5.2311    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    7.1023    0.0000 C   0  0
    9.4617    6.7376    0.0000 C   0  0
    8.8243    7.1023    0.0000 C   0  0
    8.1869    6.7376    0.0000 C   0  0
    7.5496    7.1023    0.0000 C   0  0
    6.9122    6.7376    0.0000 C   0  0
    6.2748    7.1023    0.0000 C   0  0
    5.6374    6.7376    0.0000 C   0  0
    5.0000    7.1023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011074

> <Synonyms>
LMGP01011074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25893

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
   12.2699    6.7030    0.0000 C   0  0
   11.6452    7.0605    0.0000 C   0  0
   11.0205    6.7030    0.0000 C   0  0
   10.3958    7.0605    0.0000 C   0  0
    9.7711    6.7030    0.0000 C   0  0
    9.1464    7.0605    0.0000 C   0  0
    8.5217    6.7030    0.0000 C   0  0
    7.8970    7.0605    0.0000 C   0  0
    7.2723    6.7030    0.0000 C   0  0
    6.6476    7.0605    0.0000 C   0  0
    6.0229    6.7030    0.0000 C   0  0
    5.3982    7.0605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011075

> <Synonyms>
LMGP01011075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011075

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25894

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
    8.4151    6.9980    0.0000 C   0  0
    7.8093    6.6514    0.0000 C   0  0
    7.2035    6.9980    0.0000 C   0  0
    6.5977    6.6514    0.0000 C   0  0
    5.9920    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011076

> <Synonyms>
LMGP01011076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25895

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
    8.3147    6.6029    0.0000 C   0  0
    7.7267    6.9393    0.0000 C   0  0
    7.1387    6.6029    0.0000 C   0  0
    6.5508    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011077

> <Synonyms>
LMGP01011077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25896

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
    8.2200    6.8839    0.0000 C   0  0
    7.6488    6.5571    0.0000 C   0  0
    7.0776    6.8839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011078

> <Synonyms>
LMGP01011078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011078

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25897

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.6395    6.7373    0.0000 C   0  0
   19.0071    7.1013    0.0000 C   0  0
   18.3746    6.7373    0.0000 O   0  0
   17.7424    7.1013    0.0000 C   0  0
   17.7424    7.8323    0.0000 O   0  0
   19.2740    6.1050    0.0000 O   0  0
   17.1100    6.7373    0.0000 C   0  0
   20.2720    7.1025    0.0000 C   0  0
   20.9044    6.7373    0.0000 O   0  0
   22.4701    6.7221    0.0000 O   0  0
   23.1025    6.3569    0.0000 C   0  0
   23.7351    6.7221    0.0000 C   0  0
   24.3675    6.3569    0.0000 N   0  3
   25.0000    6.7221    0.0000 C   0  0
   24.3675    5.6266    0.0000 C   0  0
   25.0000    5.9918    0.0000 C   0  0
   21.8043    6.9932    0.0000 P   0  0
   21.4821    6.4347    0.0000 O   0  5
   21.8043    7.6591    0.0000 O   0  0
   18.6115    5.7312    0.0000 C   0  0
   18.6115    5.0000    0.0000 O   0  0
   17.9792    6.0966    0.0000 C   0  0
   17.3414    5.7310    0.0000 C   0  0
   16.7040    6.0967    0.0000 C   0  0
   16.0667    5.7310    0.0000 C   0  0
   15.4293    6.0967    0.0000 C   0  0
   14.7919    5.7310    0.0000 C   0  0
   14.1545    6.0967    0.0000 C   0  0
   13.5171    5.7310    0.0000 C   0  0
   12.8797    6.0967    0.0000 C   0  0
   12.2423    5.7310    0.0000 C   0  0
   11.6049    6.0967    0.0000 C   0  0
   10.9675    6.0967    0.0000 C   0  0
   10.3302    5.7310    0.0000 C   0  0
    9.6928    6.0967    0.0000 C   0  0
    9.0554    5.7310    0.0000 C   0  0
    8.4180    6.0967    0.0000 C   0  0
    7.7806    5.7310    0.0000 C   0  0
    7.1432    6.0967    0.0000 C   0  0
    6.5058    5.7310    0.0000 C   0  0
    5.8684    6.0967    0.0000 C   0  0
   16.4730    7.1023    0.0000 C   0  0
   15.8356    6.7376    0.0000 C   0  0
   15.1982    7.1023    0.0000 C   0  0
   14.5608    6.7376    0.0000 C   0  0
   13.9234    7.1023    0.0000 C   0  0
   13.2860    6.7376    0.0000 C   0  0
   12.6487    7.1023    0.0000 C   0  0
   12.0113    6.7376    0.0000 C   0  0
   11.3739    7.1023    0.0000 C   0  0
   10.7365    6.7376    0.0000 C   0  0
   10.0991    6.7376    0.0000 C   0  0
    9.4617    7.1023    0.0000 C   0  0
    8.8243    6.7376    0.0000 C   0  0
    8.1869    7.1023    0.0000 C   0  0
    7.5496    6.7376    0.0000 C   0  0
    6.9122    7.1023    0.0000 C   0  0
    6.2748    6.7376    0.0000 C   0  0
    5.6374    7.1023    0.0000 C   0  0
    5.0000    6.7376    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011079

> <Synonyms>
LMGP01011079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011079

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25898

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011080

> <Synonyms>
LMGP01011080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011080

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25899

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011081

> <Synonyms>
LMGP01011081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011081

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25900

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011082

> <Synonyms>
LMGP01011082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011082

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25901

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011083

> <Synonyms>
LMGP01011083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25902

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011084

> <Synonyms>
LMGP01011084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011084

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25903

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011086

> <Synonyms>
LMGP01011086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011086

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25904

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011087

> <Synonyms>
LMGP01011087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011087

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25905

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    6.0628    0.0000 C   0  0
   10.7832    5.7085    0.0000 C   0  0
   10.1655    6.0628    0.0000 C   0  0
    9.5478    5.7085    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011090

> <Synonyms>
LMGP01011090

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011090

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC\C=C/CCCCC

> <MMDid>
25906

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    5.7085    0.0000 C   0  0
   10.1655    6.0628    0.0000 C   0  0
    9.5478    5.7085    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011091

> <Synonyms>
LMGP01011091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011091

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
25907

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    6.0628    0.0000 C   0  0
   14.4895    5.7085    0.0000 C   0  0
   13.8717    6.0628    0.0000 C   0  0
   13.2540    5.7085    0.0000 C   0  0
   12.6363    6.0628    0.0000 C   0  0
   12.0186    5.7085    0.0000 C   0  0
   11.4009    6.0628    0.0000 C   0  0
   10.7832    5.7085    0.0000 C   0  0
   10.1655    6.0628    0.0000 C   0  0
    9.5478    5.7085    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011092

> <Synonyms>
LMGP01011092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011092

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25908

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    5.7085    0.0000 C   0  0
   13.8717    6.0628    0.0000 C   0  0
   13.2540    5.7085    0.0000 C   0  0
   12.6363    6.0628    0.0000 C   0  0
   12.0186    5.7085    0.0000 C   0  0
   11.4009    6.0628    0.0000 C   0  0
   10.7832    5.7085    0.0000 C   0  0
   10.1655    6.0628    0.0000 C   0  0
    9.5478    5.7085    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011093

> <Synonyms>
LMGP01011093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011093

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
25909

> <Molecular_Formula>
C48H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011095

> <Synonyms>
LMGP01011095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011095

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25910

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011096

> <Synonyms>
LMGP01011096

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011096

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25911

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011098

> <Synonyms>
LMGP01011098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011098

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25912

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  2  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011100

> <Synonyms>
LMGP01011100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011100

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25913

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011101

> <Synonyms>
LMGP01011101

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011101

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25914

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
    5.2239    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011103

> <Synonyms>
LMGP01011103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011103

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25915

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
   12.6555    6.6514    0.0000 C   0  0
   12.0497    6.9980    0.0000 C   0  0
   11.4439    6.6514    0.0000 C   0  0
   10.8382    6.9980    0.0000 C   0  0
   10.2324    6.6514    0.0000 C   0  0
    9.6266    6.9980    0.0000 C   0  0
    9.0208    6.6514    0.0000 C   0  0
    8.4151    6.9980    0.0000 C   0  0
    7.8093    6.6514    0.0000 C   0  0
    7.2035    6.9980    0.0000 C   0  0
    6.5977    6.6514    0.0000 C   0  0
    5.9920    6.9980    0.0000 C   0  0
    5.3862    6.6514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011104

> <Synonyms>
LMGP01011104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011104

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25916

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
    8.3147    6.6029    0.0000 C   0  0
    7.7267    6.9393    0.0000 C   0  0
    7.1387    6.6029    0.0000 C   0  0
    6.5508    6.9393    0.0000 C   0  0
    5.9628    6.6029    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011106

> <Synonyms>
LMGP01011106

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011106

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25917

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0  1  0  0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
    8.2200    6.8839    0.0000 C   0  0
    7.6488    6.5571    0.0000 C   0  0
    7.0776    6.8839    0.0000 C   0  0
    6.5065    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011107

> <Synonyms>
LMGP01011107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011107

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25918

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011108

> <Synonyms>
LMGP01011108

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011108

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

> <MMDid>
25919

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011109

> <Synonyms>
LMGP01011109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011109

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

> <MMDid>
25920

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    5.7085    0.0000 C   0  0
   10.1655    6.0628    0.0000 C   0  0
    9.5478    5.7085    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
    7.6947    6.0628    0.0000 C   0  0
    7.0770    5.7085    0.0000 C   0  0
    6.4593    6.0628    0.0000 C   0  0
    5.8416    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    7.0374    0.0000 C   0  0
    9.3239    6.6839    0.0000 C   0  0
    8.7062    7.0374    0.0000 C   0  0
    8.0885    6.6839    0.0000 C   0  0
    7.4708    7.0374    0.0000 C   0  0
    6.8531    6.6839    0.0000 C   0  0
    6.2354    7.0374    0.0000 C   0  0
    5.6177    6.6839    0.0000 C   0  0
    5.0000    7.0374    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011111

> <Synonyms>
LMGP01011111

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011111

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25921

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    5.7085    0.0000 C   0  0
   12.6363    6.0628    0.0000 C   0  0
   12.0186    5.7085    0.0000 C   0  0
   11.4009    6.0628    0.0000 C   0  0
   10.7832    5.7085    0.0000 C   0  0
   10.1655    6.0628    0.0000 C   0  0
    9.5478    5.7085    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
    7.6947    6.0628    0.0000 C   0  0
    7.0770    5.7085    0.0000 C   0  0
    6.4593    6.0628    0.0000 C   0  0
    5.8416    5.7085    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    7.0374    0.0000 C   0  0
   11.7947    6.6839    0.0000 C   0  0
   11.1770    7.0374    0.0000 C   0  0
   10.5593    6.6839    0.0000 C   0  0
    9.9416    7.0374    0.0000 C   0  0
    9.3239    6.6839    0.0000 C   0  0
    8.7062    7.0374    0.0000 C   0  0
    8.0885    6.6839    0.0000 C   0  0
    7.4708    7.0374    0.0000 C   0  0
    6.8531    6.6839    0.0000 C   0  0
    6.2354    7.0374    0.0000 C   0  0
    5.6177    6.6839    0.0000 C   0  0
    5.0000    7.0374    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011112

> <Synonyms>
LMGP01011112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011112

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCC

> <MMDid>
25922

> <Molecular_Formula>
C52H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.718656

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    5.7085    0.0000 C   0  0
   15.1072    6.0628    0.0000 C   0  0
   14.4895    5.7085    0.0000 C   0  0
   13.8717    6.0628    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
    7.6947    5.7085    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    7.0374    0.0000 C   0  0
   14.2655    6.6839    0.0000 C   0  0
   13.6478    7.0374    0.0000 C   0  0
   13.0301    6.6839    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011113

> <Synonyms>
LMGP01011113

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011113

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCC

> <MMDid>
25923

> <Molecular_Formula>
C52H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    7.0374    0.0000 C   0  0
   13.0301    6.6839    0.0000 C   0  0
   12.4124    7.0374    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    7.0374    0.0000 C   0  0
    9.3239    6.6839    0.0000 C   0  0
    8.7062    7.0374    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011114

> <Synonyms>
LMGP01011114

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011114

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25924

> <Molecular_Formula>
C48H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  1  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    7.0374    0.0000 C   0  0
   14.8832    6.6839    0.0000 C   0  0
   14.2655    7.0374    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    7.0374    0.0000 C   0  0
   11.1770    6.6839    0.0000 C   0  0
   10.5593    7.0374    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    7.0374    0.0000 C   0  0
    7.4708    6.6839    0.0000 C   0  0
    6.8531    7.0374    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011115

> <Synonyms>
LMGP01011115

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011115

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25925

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    5.7085    0.0000 C   0  0
   12.0186    6.0628    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    6.6839    0.0000 C   0  0
   14.8832    7.0374    0.0000 C   0  0
   14.2655    6.6839    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    6.6839    0.0000 C   0  0
   11.1770    7.0374    0.0000 C   0  0
   10.5593    6.6839    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    6.6839    0.0000 C   0  0
    7.4708    7.0374    0.0000 C   0  0
    6.8531    6.6839    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011117

> <Synonyms>
LMGP01011117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011117

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25926

> <Molecular_Formula>
C46H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.562156

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    5.7085    0.0000 C   0  0
   15.7249    6.0628    0.0000 C   0  0
   15.1072    5.7085    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    5.7085    0.0000 C   0  0
   12.6363    6.0628    0.0000 C   0  0
   12.0186    5.7085    0.0000 C   0  0
   11.4009    5.7085    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    5.7085    0.0000 C   0  0
    8.3124    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    6.6839    0.0000 C   0  0
   14.8832    7.0374    0.0000 C   0  0
   14.2655    6.6839    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    6.6839    0.0000 C   0  0
   11.1770    7.0374    0.0000 C   0  0
   10.5593    6.6839    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    6.6839    0.0000 C   0  0
    7.4708    7.0374    0.0000 C   0  0
    6.8531    6.6839    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011118

> <Synonyms>
LMGP01011118

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011118

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25927

> <Molecular_Formula>
C48H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.562156

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0  2  0  0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    6.0628    0.0000 C   0  0
   15.7249    5.7085    0.0000 C   0  0
   15.1072    6.0628    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    6.0628    0.0000 C   0  0
   12.0186    5.7085    0.0000 C   0  0
   11.4009    6.0628    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
    7.6947    6.0628    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    6.6839    0.0000 C   0  0
   14.8832    7.0374    0.0000 C   0  0
   14.2655    6.6839    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    6.6839    0.0000 C   0  0
   11.1770    7.0374    0.0000 C   0  0
   10.5593    6.6839    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    6.6839    0.0000 C   0  0
    7.4708    7.0374    0.0000 C   0  0
    6.8531    6.6839    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011120

> <Synonyms>
LMGP01011120

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011120

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25928

> <Molecular_Formula>
C52H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.562156

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.8050    6.6837    0.0000 C   0  0
   19.1922    7.0364    0.0000 C   0  0
   18.5792    6.6837    0.0000 O   0  0
   17.9665    7.0364    0.0000 C   0  0
   17.9665    7.7448    0.0000 O   0  0
   19.4508    6.0709    0.0000 O   0  0
   17.3537    6.6837    0.0000 C   0  0
   20.4180    7.0376    0.0000 C   0  0
   21.0309    6.6837    0.0000 O   0  0
   22.5482    6.6689    0.0000 O   0  0
   23.1611    6.3150    0.0000 C   0  0
   23.7741    6.6689    0.0000 C   0  0
   24.3870    6.3150    0.0000 N   0  3
   25.0000    6.6689    0.0000 C   0  0
   24.3870    5.6072    0.0000 C   0  0
   25.0000    5.9611    0.0000 C   0  0
   21.9030    6.9316    0.0000 P   0  0
   21.5908    6.3904    0.0000 O   0  5
   21.9030    7.5769    0.0000 O   0  0
   18.8088    5.7086    0.0000 C   0  0
   18.8088    5.0000    0.0000 O   0  0
   18.1960    6.0627    0.0000 C   0  0
   17.5780    5.7085    0.0000 C   0  0
   16.9603    6.0628    0.0000 C   0  0
   16.3426    6.0628    0.0000 C   0  0
   15.7249    5.7085    0.0000 C   0  0
   15.1072    6.0628    0.0000 C   0  0
   14.4895    6.0628    0.0000 C   0  0
   13.8717    5.7085    0.0000 C   0  0
   13.2540    6.0628    0.0000 C   0  0
   12.6363    6.0628    0.0000 C   0  0
   12.0186    5.7085    0.0000 C   0  0
   11.4009    6.0628    0.0000 C   0  0
   10.7832    6.0628    0.0000 C   0  0
   10.1655    5.7085    0.0000 C   0  0
    9.5478    6.0628    0.0000 C   0  0
    8.9301    6.0628    0.0000 C   0  0
    8.3124    5.7085    0.0000 C   0  0
    7.6947    6.0628    0.0000 C   0  0
    7.0770    6.0628    0.0000 C   0  0
    6.4593    5.7085    0.0000 C   0  0
    5.8416    6.0628    0.0000 C   0  0
   16.7363    7.0374    0.0000 C   0  0
   16.1186    6.6839    0.0000 C   0  0
   15.5009    6.6839    0.0000 C   0  0
   14.8832    7.0374    0.0000 C   0  0
   14.2655    6.6839    0.0000 C   0  0
   13.6478    6.6839    0.0000 C   0  0
   13.0301    7.0374    0.0000 C   0  0
   12.4124    6.6839    0.0000 C   0  0
   11.7947    6.6839    0.0000 C   0  0
   11.1770    7.0374    0.0000 C   0  0
   10.5593    6.6839    0.0000 C   0  0
    9.9416    6.6839    0.0000 C   0  0
    9.3239    7.0374    0.0000 C   0  0
    8.7062    6.6839    0.0000 C   0  0
    8.0885    6.6839    0.0000 C   0  0
    7.4708    7.0374    0.0000 C   0  0
    6.8531    6.6839    0.0000 C   0  0
    6.2354    6.6839    0.0000 C   0  0
    5.6177    7.0374    0.0000 C   0  0
    5.0000    6.6839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011121

> <Synonyms>
LMGP01011121

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011121

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
25929

> <Molecular_Formula>
C52H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011122

> <Synonyms>
LMGP01011122

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011122

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
25930

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011123

> <Synonyms>
LMGP01011123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011123

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25931

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011124

> <Synonyms>
LMGP01011124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011124

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25932

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011125

> <Synonyms>
LMGP01011125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011125

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25933

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011126

> <Synonyms>
LMGP01011126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011126

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25934

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011127

> <Synonyms>
LMGP01011127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011127

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25935

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011128

> <Synonyms>
LMGP01011128

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011128

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25936

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011129

> <Synonyms>
LMGP01011129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011129

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25937

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0  1  0  0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011130

> <Synonyms>
LMGP01011130

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011130

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25938

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011131

> <Synonyms>
LMGP01011131

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011131

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25939

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
    7.6140    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011132

> <Synonyms>
LMGP01011132

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011132

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25940

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
    7.6140    6.0309    0.0000 C   0  0
    7.0148    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011133

> <Synonyms>
LMGP01011133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011133

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25941

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
    7.6140    6.0309    0.0000 C   0  0
    7.0148    5.6872    0.0000 C   0  0
    6.4156    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011134

> <Synonyms>
LMGP01011134

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25942

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0  1  0  0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
    7.6140    6.0309    0.0000 C   0  0
    7.0148    5.6872    0.0000 C   0  0
    6.4156    6.0309    0.0000 C   0  0
    5.8164    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011135

> <Synonyms>
LMGP01011135

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011135

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25943

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
    7.6140    6.0309    0.0000 C   0  0
    7.0148    5.6872    0.0000 C   0  0
    6.4156    6.0309    0.0000 C   0  0
    5.8164    5.6872    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011136

> <Synonyms>
LMGP01011136

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011136

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25944

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    5.6872    0.0000 C   0  0
   10.0108    6.0309    0.0000 C   0  0
    9.4116    5.6872    0.0000 C   0  0
    8.8124    6.0309    0.0000 C   0  0
    8.2132    5.6872    0.0000 C   0  0
    7.6140    6.0309    0.0000 C   0  0
    7.0148    5.6872    0.0000 C   0  0
    6.4156    6.0309    0.0000 C   0  0
    5.8164    5.6872    0.0000 C   0  0
    5.2172    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.9763    0.0000 C   0  0
    9.1944    6.6335    0.0000 C   0  0
    8.5952    6.9763    0.0000 C   0  0
    7.9960    6.6335    0.0000 C   0  0
    7.3968    6.9763    0.0000 C   0  0
    6.7976    6.6335    0.0000 C   0  0
    6.1984    6.9763    0.0000 C   0  0
    5.5992    6.6335    0.0000 C   0  0
    5.0000    6.9763    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011137

> <Synonyms>
LMGP01011137

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25945

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.0551    6.6026    0.0000 C   0  0
   19.4718    6.9384    0.0000 C   0  0
   18.8883    6.6026    0.0000 O   0  0
   18.3051    6.9384    0.0000 C   0  0
   18.3051    7.6127    0.0000 O   0  0
   19.7179    6.0193    0.0000 O   0  0
   17.7218    6.6026    0.0000 C   0  0
   20.6386    6.9395    0.0000 C   0  0
   21.2220    6.6026    0.0000 O   0  0
   22.6663    6.5886    0.0000 O   0  0
   23.2497    6.2517    0.0000 C   0  0
   23.8331    6.5886    0.0000 C   0  0
   24.4165    6.2517    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4165    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0521    6.8386    0.0000 P   0  0
   21.7549    6.3235    0.0000 O   0  5
   22.0521    7.4529    0.0000 O   0  0
   19.1069    5.6745    0.0000 C   0  0
   19.1069    5.0000    0.0000 O   0  0
   18.5236    6.0115    0.0000 C   0  0
   17.9353    5.6744    0.0000 C   0  0
   17.3473    6.0116    0.0000 C   0  0
   16.7593    5.6744    0.0000 C   0  0
   16.1714    6.0116    0.0000 C   0  0
   15.5834    5.6744    0.0000 C   0  0
   14.9954    6.0116    0.0000 C   0  0
   14.4075    5.6744    0.0000 C   0  0
   13.8195    6.0116    0.0000 C   0  0
   13.2315    5.6744    0.0000 C   0  0
   12.6436    6.0116    0.0000 C   0  0
   12.0556    5.6744    0.0000 C   0  0
   11.4676    6.0116    0.0000 C   0  0
   10.8797    5.6744    0.0000 C   0  0
   10.2917    6.0116    0.0000 C   0  0
    9.7037    5.6744    0.0000 C   0  0
    9.1158    6.0116    0.0000 C   0  0
    8.5278    5.6744    0.0000 C   0  0
    7.9398    6.0116    0.0000 C   0  0
    7.3519    5.6744    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1759    5.6744    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6744    0.0000 C   0  0
   17.1342    6.9393    0.0000 C   0  0
   16.5462    6.6029    0.0000 C   0  0
   15.9582    6.9393    0.0000 C   0  0
   15.3703    6.6029    0.0000 C   0  0
   14.7823    6.9393    0.0000 C   0  0
   14.1943    6.6029    0.0000 C   0  0
   13.6064    6.9393    0.0000 C   0  0
   13.0184    6.6029    0.0000 C   0  0
   12.4304    6.9393    0.0000 C   0  0
   11.8425    6.6029    0.0000 C   0  0
   11.2545    6.9393    0.0000 C   0  0
   10.6665    6.6029    0.0000 C   0  0
   10.0786    6.9393    0.0000 C   0  0
    9.4906    6.6029    0.0000 C   0  0
    8.9026    6.9393    0.0000 C   0  0
    8.3147    6.6029    0.0000 C   0  0
    7.7267    6.9393    0.0000 C   0  0
    7.1387    6.6029    0.0000 C   0  0
    6.5508    6.9393    0.0000 C   0  0
    5.9628    6.6029    0.0000 C   0  0
    5.3748    6.9393    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011138

> <Synonyms>
LMGP01011138

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011138

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25946

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
    8.2200    6.8839    0.0000 C   0  0
    7.6488    6.5571    0.0000 C   0  0
    7.0776    6.8839    0.0000 C   0  0
    6.5065    6.5571    0.0000 C   0  0
    5.9353    6.8839    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011139

> <Synonyms>
LMGP01011139

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011139

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25947

> <Molecular_Formula>
C57H114NO8P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.828206

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    6.0309    0.0000 C   0  0
   13.0068    5.6872    0.0000 C   0  0
   12.4076    6.0309    0.0000 C   0  0
   11.8084    5.6872    0.0000 C   0  0
   11.2092    6.0309    0.0000 C   0  0
   10.6100    6.0309    0.0000 C   0  0
   10.0108    5.6872    0.0000 C   0  0
    9.4116    6.0309    0.0000 C   0  0
    8.8124    5.6872    0.0000 C   0  0
    8.2132    6.0309    0.0000 C   0  0
    7.6140    5.6872    0.0000 C   0  0
    7.0148    6.0309    0.0000 C   0  0
    6.4156    5.6872    0.0000 C   0  0
    5.8164    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.6335    0.0000 C   0  0
   12.1904    6.9763    0.0000 C   0  0
   11.5912    6.6335    0.0000 C   0  0
   10.9920    6.9763    0.0000 C   0  0
   10.3928    6.6335    0.0000 C   0  0
    9.7936    6.6335    0.0000 C   0  0
    9.1944    6.9763    0.0000 C   0  0
    8.5952    6.6335    0.0000 C   0  0
    7.9960    6.9763    0.0000 C   0  0
    7.3968    6.6335    0.0000 C   0  0
    6.7976    6.9763    0.0000 C   0  0
    6.1984    6.6335    0.0000 C   0  0
    5.5992    6.9763    0.0000 C   0  0
    5.0000    6.6335    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011140

> <Synonyms>
LMGP01011140

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011140

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25948

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0  1  0  0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    5.6872    0.0000 C   0  0
   13.0068    6.0309    0.0000 C   0  0
   12.4076    5.6872    0.0000 C   0  0
   11.8084    6.0309    0.0000 C   0  0
   11.2092    5.6872    0.0000 C   0  0
   10.6100    6.0309    0.0000 C   0  0
   10.0108    5.6872    0.0000 C   0  0
    9.4116    6.0309    0.0000 C   0  0
    8.8124    5.6872    0.0000 C   0  0
    8.2132    6.0309    0.0000 C   0  0
    7.6140    5.6872    0.0000 C   0  0
    7.0148    6.0309    0.0000 C   0  0
    6.4156    5.6872    0.0000 C   0  0
    5.8164    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.9763    0.0000 C   0  0
   12.1904    6.6335    0.0000 C   0  0
   11.5912    6.9763    0.0000 C   0  0
   10.9920    6.6335    0.0000 C   0  0
   10.3928    6.9763    0.0000 C   0  0
    9.7936    6.6335    0.0000 C   0  0
    9.1944    6.9763    0.0000 C   0  0
    8.5952    6.6335    0.0000 C   0  0
    7.9960    6.9763    0.0000 C   0  0
    7.3968    6.6335    0.0000 C   0  0
    6.7976    6.9763    0.0000 C   0  0
    6.1984    6.6335    0.0000 C   0  0
    5.5992    6.9763    0.0000 C   0  0
    5.0000    6.6335    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011141

> <Synonyms>
LMGP01011141

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011141

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCC

> <MMDid>
25949

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   19.9607    6.6332    0.0000 C   0  0
   19.3662    6.9754    0.0000 C   0  0
   18.7716    6.6332    0.0000 O   0  0
   18.1772    6.9754    0.0000 C   0  0
   18.1772    7.6626    0.0000 O   0  0
   19.6171    6.0388    0.0000 O   0  0
   17.5828    6.6332    0.0000 C   0  0
   20.5553    6.9765    0.0000 C   0  0
   21.1498    6.6332    0.0000 O   0  0
   22.6217    6.6189    0.0000 O   0  0
   23.2162    6.2756    0.0000 C   0  0
   23.8108    6.6189    0.0000 C   0  0
   24.4054    6.2756    0.0000 N   0  3
   25.0000    6.6189    0.0000 C   0  0
   24.4054    5.5890    0.0000 C   0  0
   25.0000    5.9323    0.0000 C   0  0
   21.9958    6.8737    0.0000 P   0  0
   21.6929    6.3488    0.0000 O   0  5
   21.9958    7.4997    0.0000 O   0  0
   18.9943    5.6874    0.0000 C   0  0
   18.9943    5.0000    0.0000 O   0  0
   18.3999    6.0309    0.0000 C   0  0
   17.8003    5.6872    0.0000 C   0  0
   17.2011    6.0309    0.0000 C   0  0
   16.6019    5.6872    0.0000 C   0  0
   16.0027    6.0309    0.0000 C   0  0
   15.4035    5.6872    0.0000 C   0  0
   14.8043    6.0309    0.0000 C   0  0
   14.2051    5.6872    0.0000 C   0  0
   13.6060    5.6872    0.0000 C   0  0
   13.0068    6.0309    0.0000 C   0  0
   12.4076    5.6872    0.0000 C   0  0
   11.8084    6.0309    0.0000 C   0  0
   11.2092    5.6872    0.0000 C   0  0
   10.6100    6.0309    0.0000 C   0  0
   10.0108    5.6872    0.0000 C   0  0
    9.4116    6.0309    0.0000 C   0  0
    8.8124    5.6872    0.0000 C   0  0
    8.2132    6.0309    0.0000 C   0  0
    7.6140    5.6872    0.0000 C   0  0
    7.0148    6.0309    0.0000 C   0  0
    6.4156    5.6872    0.0000 C   0  0
    5.8164    6.0309    0.0000 C   0  0
   16.9839    6.9763    0.0000 C   0  0
   16.3847    6.6335    0.0000 C   0  0
   15.7855    6.9763    0.0000 C   0  0
   15.1863    6.6335    0.0000 C   0  0
   14.5871    6.9763    0.0000 C   0  0
   13.9879    6.6335    0.0000 C   0  0
   13.3887    6.9763    0.0000 C   0  0
   12.7895    6.9763    0.0000 C   0  0
   12.1904    6.6335    0.0000 C   0  0
   11.5912    6.9763    0.0000 C   0  0
   10.9920    6.6335    0.0000 C   0  0
   10.3928    6.9763    0.0000 C   0  0
    9.7936    6.6335    0.0000 C   0  0
    9.1944    6.9763    0.0000 C   0  0
    8.5952    6.6335    0.0000 C   0  0
    7.9960    6.9763    0.0000 C   0  0
    7.3968    6.6335    0.0000 C   0  0
    6.7976    6.9763    0.0000 C   0  0
    6.1984    6.6335    0.0000 C   0  0
    5.5992    6.9763    0.0000 C   0  0
    5.0000    6.6335    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011142

> <Synonyms>
LMGP01011142

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011142

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCC

> <MMDid>
25950

> <Molecular_Formula>
C54H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.749956

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011143

> <Synonyms>
LMGP01011143

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011143

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25951

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011144

> <Synonyms>
LMGP01011144

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011144

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25952

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011145

> <Synonyms>
LMGP01011145

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011145

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25953

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011146

> <Synonyms>
LMGP01011146

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011146

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25954

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011147

> <Synonyms>
LMGP01011147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011147

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25955

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011149

> <Synonyms>
LMGP01011149

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011149

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25956

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0  1  0  0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    6.0010    0.0000 C   0  0
   15.1009    5.6673    0.0000 C   0  0
   14.5192    6.0010    0.0000 C   0  0
   13.9374    5.6673    0.0000 C   0  0
   13.3556    6.0010    0.0000 C   0  0
   12.7739    5.6673    0.0000 C   0  0
   12.1921    6.0010    0.0000 C   0  0
   11.6103    5.6673    0.0000 C   0  0
   11.0286    6.0010    0.0000 C   0  0
   10.4468    5.6673    0.0000 C   0  0
    9.8650    6.0010    0.0000 C   0  0
    9.2833    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011151

> <Synonyms>
LMGP01011151

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011151

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
25957

> <Molecular_Formula>
C50H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
871.703006

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011153

> <Synonyms>
LMGP01011153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011153

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25958

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011154

> <Synonyms>
LMGP01011154

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011154

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25959

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
    7.5380    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011156

> <Synonyms>
LMGP01011156

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011156

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25960

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
    7.5380    5.6673    0.0000 C   0  0
    6.9562    6.0010    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011157

> <Synonyms>
LMGP01011157

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011157

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25961

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
    7.5380    5.6673    0.0000 C   0  0
    6.9562    6.0010    0.0000 C   0  0
    6.3744    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011158

> <Synonyms>
LMGP01011158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011158

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25962

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
    7.5380    5.6673    0.0000 C   0  0
    6.9562    6.0010    0.0000 C   0  0
    6.3744    5.6673    0.0000 C   0  0
    5.7927    6.0010    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011160

> <Synonyms>
LMGP01011160

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011160

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25963

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
    7.5380    5.6673    0.0000 C   0  0
    6.9562    6.0010    0.0000 C   0  0
    6.3744    5.6673    0.0000 C   0  0
    5.7927    6.0010    0.0000 C   0  0
    5.2109    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011161

> <Synonyms>
LMGP01011161

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011161

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25964

> <Molecular_Formula>
C57H114NO8P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.828206

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.1963    6.5568    0.0000 C   0  0
   19.6297    6.8831    0.0000 C   0  0
   19.0629    6.5568    0.0000 O   0  0
   18.4963    6.8831    0.0000 C   0  0
   18.4963    7.5381    0.0000 O   0  0
   19.8688    5.9902    0.0000 O   0  0
   17.9297    6.5568    0.0000 C   0  0
   20.7632    6.8841    0.0000 C   0  0
   21.3299    6.5568    0.0000 O   0  0
   22.7329    6.5432    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8665    6.5432    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5432    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8887    0.0000 C   0  0
   22.1363    6.7861    0.0000 P   0  0
   21.8476    6.2857    0.0000 O   0  5
   22.1363    7.3828    0.0000 O   0  0
   19.2752    5.6553    0.0000 C   0  0
   19.2752    5.0000    0.0000 O   0  0
   18.7085    5.9827    0.0000 C   0  0
   18.1370    5.6551    0.0000 C   0  0
   17.5658    5.9827    0.0000 C   0  0
   16.9947    5.6551    0.0000 C   0  0
   16.4235    5.9827    0.0000 C   0  0
   15.8523    5.6551    0.0000 C   0  0
   15.2811    5.9827    0.0000 C   0  0
   14.7100    5.6551    0.0000 C   0  0
   14.1388    5.9827    0.0000 C   0  0
   13.5676    5.6551    0.0000 C   0  0
   12.9964    5.9827    0.0000 C   0  0
   12.4253    5.6551    0.0000 C   0  0
   11.8541    5.9827    0.0000 C   0  0
   11.2829    5.6551    0.0000 C   0  0
   10.7117    5.9827    0.0000 C   0  0
   10.1406    5.6551    0.0000 C   0  0
    9.5694    5.9827    0.0000 C   0  0
    8.9982    5.6551    0.0000 C   0  0
    8.4270    5.9827    0.0000 C   0  0
    7.8559    5.6551    0.0000 C   0  0
    7.2847    5.9827    0.0000 C   0  0
    6.7135    5.6551    0.0000 C   0  0
    6.1423    5.9827    0.0000 C   0  0
    5.5712    5.6551    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   17.3588    6.8839    0.0000 C   0  0
   16.7876    6.5571    0.0000 C   0  0
   16.2164    6.8839    0.0000 C   0  0
   15.6453    6.5571    0.0000 C   0  0
   15.0741    6.8839    0.0000 C   0  0
   14.5029    6.5571    0.0000 C   0  0
   13.9317    6.8839    0.0000 C   0  0
   13.3606    6.5571    0.0000 C   0  0
   12.7894    6.8839    0.0000 C   0  0
   12.2182    6.5571    0.0000 C   0  0
   11.6470    6.8839    0.0000 C   0  0
   11.0759    6.5571    0.0000 C   0  0
   10.5047    6.8839    0.0000 C   0  0
    9.9335    6.5571    0.0000 C   0  0
    9.3623    6.8839    0.0000 C   0  0
    8.7912    6.5571    0.0000 C   0  0
    8.2200    6.8839    0.0000 C   0  0
    7.6488    6.5571    0.0000 C   0  0
    7.0776    6.8839    0.0000 C   0  0
    6.5065    6.5571    0.0000 C   0  0
    5.9353    6.8839    0.0000 C   0  0
    5.3641    6.5571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011162

> <Synonyms>
LMGP01011162

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011162

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25965

> <Molecular_Formula>
C58H116NO8P

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.843856

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    5.6673    0.0000 C   0  0
    9.8650    6.0010    0.0000 C   0  0
    9.2833    5.6673    0.0000 C   0  0
    8.7015    6.0010    0.0000 C   0  0
    8.1197    5.6673    0.0000 C   0  0
    7.5380    6.0010    0.0000 C   0  0
    6.9562    5.6673    0.0000 C   0  0
    6.3744    6.0010    0.0000 C   0  0
    5.7927    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.9189    0.0000 C   0  0
    9.0724    6.5860    0.0000 C   0  0
    8.4906    6.9189    0.0000 C   0  0
    7.9088    6.5860    0.0000 C   0  0
    7.3271    6.9189    0.0000 C   0  0
    6.7453    6.5860    0.0000 C   0  0
    6.1635    6.9189    0.0000 C   0  0
    5.5818    6.5860    0.0000 C   0  0
    5.0000    6.9189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011164

> <Synonyms>
LMGP01011164

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011164

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
25966

> <Molecular_Formula>
C56H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.781256

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    5.6673    0.0000 C   0  0
   15.6827    6.0010    0.0000 C   0  0
   15.1009    5.6673    0.0000 C   0  0
   14.5192    6.0010    0.0000 C   0  0
   13.9374    5.6673    0.0000 C   0  0
   13.3556    6.0010    0.0000 C   0  0
   12.7739    5.6673    0.0000 C   0  0
   12.1921    6.0010    0.0000 C   0  0
   11.6103    5.6673    0.0000 C   0  0
   11.0286    6.0010    0.0000 C   0  0
   10.4468    5.6673    0.0000 C   0  0
    9.8650    6.0010    0.0000 C   0  0
    9.2833    5.6673    0.0000 C   0  0
    8.7015    6.0010    0.0000 C   0  0
    8.1197    5.6673    0.0000 C   0  0
    7.5380    6.0010    0.0000 C   0  0
    6.9562    5.6673    0.0000 C   0  0
    6.3744    6.0010    0.0000 C   0  0
    5.7927    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.9189    0.0000 C   0  0
   14.8900    6.5860    0.0000 C   0  0
   14.3083    6.9189    0.0000 C   0  0
   13.7265    6.5860    0.0000 C   0  0
   13.1447    6.9189    0.0000 C   0  0
   12.5630    6.5860    0.0000 C   0  0
   11.9812    6.9189    0.0000 C   0  0
   11.3994    6.5860    0.0000 C   0  0
   10.8177    6.9189    0.0000 C   0  0
   10.2359    6.5860    0.0000 C   0  0
    9.6541    6.9189    0.0000 C   0  0
    9.0724    6.5860    0.0000 C   0  0
    8.4906    6.9189    0.0000 C   0  0
    7.9088    6.5860    0.0000 C   0  0
    7.3271    6.9189    0.0000 C   0  0
    6.7453    6.5860    0.0000 C   0  0
    6.1635    6.9189    0.0000 C   0  0
    5.5818    6.5860    0.0000 C   0  0
    5.0000    6.9189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011165

> <Synonyms>
LMGP01011165

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011165

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CCCCCCCCCCCCCCCCCC

> <MMDid>
25967

> <Molecular_Formula>
C56H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.781256

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    6.0010    0.0000 C   0  0
   15.6827    5.6673    0.0000 C   0  0
   15.1009    6.0010    0.0000 C   0  0
   14.5192    5.6673    0.0000 C   0  0
   13.9374    5.6673    0.0000 C   0  0
   13.3556    6.0010    0.0000 C   0  0
   12.7739    5.6673    0.0000 C   0  0
   12.1921    6.0010    0.0000 C   0  0
   11.6103    5.6673    0.0000 C   0  0
   11.0286    6.0010    0.0000 C   0  0
   10.4468    5.6673    0.0000 C   0  0
    9.8650    6.0010    0.0000 C   0  0
    9.2833    5.6673    0.0000 C   0  0
    8.7015    6.0010    0.0000 C   0  0
    8.1197    5.6673    0.0000 C   0  0
    7.5380    6.0010    0.0000 C   0  0
    6.9562    5.6673    0.0000 C   0  0
    6.3744    6.0010    0.0000 C   0  0
    5.7927    5.6673    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.5860    0.0000 C   0  0
   14.8900    6.9189    0.0000 C   0  0
   14.3083    6.5860    0.0000 C   0  0
   13.7265    6.9189    0.0000 C   0  0
   13.1447    6.9189    0.0000 C   0  0
   12.5630    6.5860    0.0000 C   0  0
   11.9812    6.9189    0.0000 C   0  0
   11.3994    6.5860    0.0000 C   0  0
   10.8177    6.9189    0.0000 C   0  0
   10.2359    6.5860    0.0000 C   0  0
    9.6541    6.9189    0.0000 C   0  0
    9.0724    6.5860    0.0000 C   0  0
    8.4906    6.9189    0.0000 C   0  0
    7.9088    6.5860    0.0000 C   0  0
    7.3271    6.9189    0.0000 C   0  0
    6.7453    6.5860    0.0000 C   0  0
    6.1635    6.9189    0.0000 C   0  0
    5.5818    6.5860    0.0000 C   0  0
    5.0000    6.9189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011166

> <Synonyms>
LMGP01011166

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011166

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCCC

> <MMDid>
25968

> <Molecular_Formula>
C56H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.781256

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.1073    6.5857    0.0000 C   0  0
   19.5301    6.9180    0.0000 C   0  0
   18.9528    6.5857    0.0000 O   0  0
   18.3757    6.9180    0.0000 C   0  0
   18.3757    7.5851    0.0000 O   0  0
   19.7736    6.0086    0.0000 O   0  0
   17.7985    6.5857    0.0000 C   0  0
   20.6846    6.9190    0.0000 C   0  0
   21.2618    6.5857    0.0000 O   0  0
   22.6909    6.5718    0.0000 O   0  0
   23.2681    6.2385    0.0000 C   0  0
   23.8454    6.5718    0.0000 C   0  0
   24.4227    6.2385    0.0000 N   0  3
   25.0000    6.5718    0.0000 C   0  0
   24.4227    5.5719    0.0000 C   0  0
   25.0000    5.9052    0.0000 C   0  0
   22.0832    6.8192    0.0000 P   0  0
   21.7891    6.3095    0.0000 O   0  5
   22.0832    7.4270    0.0000 O   0  0
   19.1690    5.6674    0.0000 C   0  0
   19.1690    5.0000    0.0000 O   0  0
   18.5918    6.0009    0.0000 C   0  0
   18.0098    5.6673    0.0000 C   0  0
   17.4280    6.0010    0.0000 C   0  0
   16.8462    5.6673    0.0000 C   0  0
   16.2645    5.6673    0.0000 C   0  0
   15.6827    6.0010    0.0000 C   0  0
   15.1009    5.6673    0.0000 C   0  0
   14.5192    6.0010    0.0000 C   0  0
   13.9374    6.0010    0.0000 C   0  0
   13.3556    5.6673    0.0000 C   0  0
   12.7739    6.0010    0.0000 C   0  0
   12.1921    5.6673    0.0000 C   0  0
   11.6103    6.0010    0.0000 C   0  0
   11.0286    5.6673    0.0000 C   0  0
   10.4468    6.0010    0.0000 C   0  0
    9.8650    5.6673    0.0000 C   0  0
    9.2833    6.0010    0.0000 C   0  0
    8.7015    5.6673    0.0000 C   0  0
    8.1197    6.0010    0.0000 C   0  0
    7.5380    5.6673    0.0000 C   0  0
    6.9562    6.0010    0.0000 C   0  0
    6.3744    5.6673    0.0000 C   0  0
    5.7927    6.0010    0.0000 C   0  0
   17.2171    6.9189    0.0000 C   0  0
   16.6353    6.5860    0.0000 C   0  0
   16.0536    6.9189    0.0000 C   0  0
   15.4718    6.9189    0.0000 C   0  0
   14.8900    6.5860    0.0000 C   0  0
   14.3083    6.9189    0.0000 C   0  0
   13.7265    6.5860    0.0000 C   0  0
   13.1447    6.5860    0.0000 C   0  0
   12.5630    6.9189    0.0000 C   0  0
   11.9812    6.5860    0.0000 C   0  0
   11.3994    6.9189    0.0000 C   0  0
   10.8177    6.5860    0.0000 C   0  0
   10.2359    6.9189    0.0000 C   0  0
    9.6541    6.5860    0.0000 C   0  0
    9.0724    6.9189    0.0000 C   0  0
    8.4906    6.5860    0.0000 C   0  0
    7.9088    6.9189    0.0000 C   0  0
    7.3271    6.5860    0.0000 C   0  0
    6.7453    6.9189    0.0000 C   0  0
    6.1635    6.5860    0.0000 C   0  0
    5.5818    6.9189    0.0000 C   0  0
    5.0000    6.5860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011167

> <Synonyms>
LMGP01011167

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011167

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCC

> <MMDid>
25969

> <Molecular_Formula>
C56H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.749956

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011168

> <Synonyms>
LMGP01011168

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011168

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25970

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011169

> <Synonyms>
LMGP01011169

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011169

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25971

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011170

> <Synonyms>
LMGP01011170

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011170

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25972

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011171

> <Synonyms>
LMGP01011171

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011171

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25973

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011172

> <Synonyms>
LMGP01011172

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011172

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25974

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011173

> <Synonyms>
LMGP01011173

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011173

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25975

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011174

> <Synonyms>
LMGP01011174

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011174

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25976

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0  1  0  0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011175

> <Synonyms>
LMGP01011175

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011175

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25977

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011176

> <Synonyms>
LMGP01011176

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011176

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25978

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011177

> <Synonyms>
LMGP01011177

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011177

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25979

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
    8.0315    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011178

> <Synonyms>
LMGP01011178

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011178

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25980

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
    8.0315    5.6484    0.0000 C   0  0
    7.4662    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011179

> <Synonyms>
LMGP01011179

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011179

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25981

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
    8.0315    5.6484    0.0000 C   0  0
    7.4662    5.9727    0.0000 C   0  0
    6.9009    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011180

> <Synonyms>
LMGP01011180

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011180

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25982

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
    8.0315    5.6484    0.0000 C   0  0
    7.4662    5.9727    0.0000 C   0  0
    6.9009    5.6484    0.0000 C   0  0
    6.3356    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011181

> <Synonyms>
LMGP01011181

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011181

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25983

> <Molecular_Formula>
C57H114NO8P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.828206

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
    8.0315    5.6484    0.0000 C   0  0
    7.4662    5.9727    0.0000 C   0  0
    6.9009    5.6484    0.0000 C   0  0
    6.3356    5.9727    0.0000 C   0  0
    5.7703    5.6484    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011182

> <Synonyms>
LMGP01011182

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011182

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25984

> <Molecular_Formula>
C58H116NO8P

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.843856

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.2456    6.5409    0.0000 C   0  0
   19.6847    6.8638    0.0000 C   0  0
   19.1237    6.5409    0.0000 O   0  0
   18.5629    6.8638    0.0000 C   0  0
   18.5629    7.5121    0.0000 O   0  0
   19.9214    5.9800    0.0000 O   0  0
   18.0021    6.5409    0.0000 C   0  0
   20.8066    6.8648    0.0000 C   0  0
   21.3675    6.5409    0.0000 O   0  0
   22.7561    6.5274    0.0000 O   0  0
   23.3171    6.2035    0.0000 C   0  0
   23.8781    6.5274    0.0000 C   0  0
   24.4390    6.2035    0.0000 N   0  3
   25.0000    6.5274    0.0000 C   0  0
   24.4390    5.5557    0.0000 C   0  0
   25.0000    5.8796    0.0000 C   0  0
   22.1656    6.7678    0.0000 P   0  0
   21.8799    6.2725    0.0000 O   0  5
   22.1656    7.3584    0.0000 O   0  0
   19.3338    5.6485    0.0000 C   0  0
   19.3338    5.0000    0.0000 O   0  0
   18.7730    5.9726    0.0000 C   0  0
   18.2073    5.6484    0.0000 C   0  0
   17.6420    5.9727    0.0000 C   0  0
   17.0767    5.6484    0.0000 C   0  0
   16.5114    5.9727    0.0000 C   0  0
   15.9461    5.6484    0.0000 C   0  0
   15.3807    5.9727    0.0000 C   0  0
   14.8154    5.6484    0.0000 C   0  0
   14.2501    5.9727    0.0000 C   0  0
   13.6848    5.6484    0.0000 C   0  0
   13.1194    5.9727    0.0000 C   0  0
   12.5541    5.6484    0.0000 C   0  0
   11.9888    5.9727    0.0000 C   0  0
   11.4235    5.6484    0.0000 C   0  0
   10.8582    5.9727    0.0000 C   0  0
   10.2928    5.6484    0.0000 C   0  0
    9.7275    5.9727    0.0000 C   0  0
    9.1622    5.6484    0.0000 C   0  0
    8.5969    5.9727    0.0000 C   0  0
    8.0315    5.6484    0.0000 C   0  0
    7.4662    5.9727    0.0000 C   0  0
    6.9009    5.6484    0.0000 C   0  0
    6.3356    5.9727    0.0000 C   0  0
    5.7703    5.6484    0.0000 C   0  0
    5.2049    5.9727    0.0000 C   0  0
   17.4371    6.8646    0.0000 C   0  0
   16.8718    6.5411    0.0000 C   0  0
   16.3064    6.8646    0.0000 C   0  0
   15.7411    6.5411    0.0000 C   0  0
   15.1758    6.8646    0.0000 C   0  0
   14.6105    6.5411    0.0000 C   0  0
   14.0452    6.8646    0.0000 C   0  0
   13.4798    6.5411    0.0000 C   0  0
   12.9145    6.8646    0.0000 C   0  0
   12.3492    6.5411    0.0000 C   0  0
   11.7839    6.8646    0.0000 C   0  0
   11.2185    6.5411    0.0000 C   0  0
   10.6532    6.8646    0.0000 C   0  0
   10.0879    6.5411    0.0000 C   0  0
    9.5226    6.8646    0.0000 C   0  0
    8.9573    6.5411    0.0000 C   0  0
    8.3919    6.8646    0.0000 C   0  0
    7.8266    6.5411    0.0000 C   0  0
    7.2613    6.8646    0.0000 C   0  0
    6.6960    6.5411    0.0000 C   0  0
    6.1306    6.8646    0.0000 C   0  0
    5.5653    6.5411    0.0000 C   0  0
    5.0000    6.8646    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011183

> <Synonyms>
LMGP01011183

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011183

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
25985

> <Molecular_Formula>
C59H118NO8P

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.859506

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011184

> <Synonyms>
LMGP01011184

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011184

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC

> <MMDid>
25986

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011185

> <Synonyms>
LMGP01011185

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011185

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
25987

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011186

> <Synonyms>
LMGP01011186

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011186

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

> <MMDid>
25988

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011187

> <Synonyms>
LMGP01011187

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011187

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
25989

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011188

> <Synonyms>
LMGP01011188

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011188

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
25990

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011189

> <Synonyms>
LMGP01011189

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011189

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
25991

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011190

> <Synonyms>
LMGP01011190

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011190

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
25992

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011191

> <Synonyms>
LMGP01011191

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011191

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
25993

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011192

> <Synonyms>
LMGP01011192

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011192

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
25994

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011193

> <Synonyms>
LMGP01011193

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011193

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
25995

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011194

> <Synonyms>
LMGP01011194

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011194

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
25996

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011195

> <Synonyms>
LMGP01011195

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011195

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25997

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011196

> <Synonyms>
LMGP01011196

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011196

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25998

> <Molecular_Formula>
C57H114NO8P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.828206

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011197

> <Synonyms>
LMGP01011197

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011197

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
25999

> <Molecular_Formula>
C58H116NO8P

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.843856

$$$$

  SciTegic01210910592D

 69 68  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
    6.2989    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011198

> <Synonyms>
LMGP01011198

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011198

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26000

> <Molecular_Formula>
C59H118NO8P

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.859506

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
    6.2989    5.6306    0.0000 C   0  0
    5.7491    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011199

> <Synonyms>
LMGP01011199

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011199

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26001

> <Molecular_Formula>
C60H120NO8P

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1013.875156

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0  1  0  0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
    6.2989    5.6306    0.0000 C   0  0
    5.7491    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011200

> <Synonyms>
LMGP01011200

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011200

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C\CC\C=C\CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26002

> <Molecular_Formula>
C60H116NO8P

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.843856

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0  1  0  0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.6306    0.0000 C   0  0
   13.9958    5.9459    0.0000 C   0  0
   13.4460    5.6306    0.0000 C   0  0
   12.8962    5.9459    0.0000 C   0  0
   12.3465    5.6306    0.0000 C   0  0
   11.7967    5.9459    0.0000 C   0  0
   11.2469    5.6306    0.0000 C   0  0
   10.6971    5.9459    0.0000 C   0  0
   10.1473    5.6306    0.0000 C   0  0
    9.5976    5.9459    0.0000 C   0  0
    9.0478    5.6306    0.0000 C   0  0
    8.4980    5.9459    0.0000 C   0  0
    7.9482    5.6306    0.0000 C   0  0
    7.3984    5.9459    0.0000 C   0  0
    6.8486    5.6306    0.0000 C   0  0
    6.2989    5.9459    0.0000 C   0  0
    5.7491    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.8134    0.0000 C   0  0
   14.8961    6.4988    0.0000 C   0  0
   14.3463    6.8134    0.0000 C   0  0
   13.7965    6.8134    0.0000 C   0  0
   13.2467    6.4988    0.0000 C   0  0
   12.6969    6.8134    0.0000 C   0  0
   12.1472    6.4988    0.0000 C   0  0
   11.5974    6.8134    0.0000 C   0  0
   11.0476    6.4988    0.0000 C   0  0
   10.4978    6.8134    0.0000 C   0  0
    9.9480    6.4988    0.0000 C   0  0
    9.3983    6.8134    0.0000 C   0  0
    8.8485    6.4988    0.0000 C   0  0
    8.2987    6.8134    0.0000 C   0  0
    7.7489    6.4988    0.0000 C   0  0
    7.1991    6.8134    0.0000 C   0  0
    6.6493    6.4988    0.0000 C   0  0
    6.0996    6.8134    0.0000 C   0  0
    5.5498    6.4988    0.0000 C   0  0
    5.0000    6.8134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011201

> <Synonyms>
LMGP01011201

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011201

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\CC\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
26003

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0  1  0  0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.6306    0.0000 C   0  0
   16.1949    5.9459    0.0000 C   0  0
   15.6452    5.6306    0.0000 C   0  0
   15.0954    5.9459    0.0000 C   0  0
   14.5456    5.6306    0.0000 C   0  0
   13.9958    5.9459    0.0000 C   0  0
   13.4460    5.6306    0.0000 C   0  0
   12.8962    5.9459    0.0000 C   0  0
   12.3465    5.6306    0.0000 C   0  0
   11.7967    5.9459    0.0000 C   0  0
   11.2469    5.6306    0.0000 C   0  0
   10.6971    5.9459    0.0000 C   0  0
   10.1473    5.6306    0.0000 C   0  0
    9.5976    5.9459    0.0000 C   0  0
    9.0478    5.6306    0.0000 C   0  0
    8.4980    5.9459    0.0000 C   0  0
    7.9482    5.6306    0.0000 C   0  0
    7.3984    5.9459    0.0000 C   0  0
    6.8486    5.6306    0.0000 C   0  0
    6.2989    5.9459    0.0000 C   0  0
    5.7491    5.6306    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.8134    0.0000 C   0  0
   15.4459    6.4988    0.0000 C   0  0
   14.8961    6.8134    0.0000 C   0  0
   14.3463    6.4988    0.0000 C   0  0
   13.7965    6.8134    0.0000 C   0  0
   13.2467    6.4988    0.0000 C   0  0
   12.6969    6.8134    0.0000 C   0  0
   12.1472    6.4988    0.0000 C   0  0
   11.5974    6.8134    0.0000 C   0  0
   11.0476    6.4988    0.0000 C   0  0
   10.4978    6.8134    0.0000 C   0  0
    9.9480    6.4988    0.0000 C   0  0
    9.3983    6.8134    0.0000 C   0  0
    8.8485    6.4988    0.0000 C   0  0
    8.2987    6.8134    0.0000 C   0  0
    7.7489    6.4988    0.0000 C   0  0
    7.1991    6.8134    0.0000 C   0  0
    6.6493    6.4988    0.0000 C   0  0
    6.0996    6.8134    0.0000 C   0  0
    5.5498    6.4988    0.0000 C   0  0
    5.0000    6.8134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011202

> <Synonyms>
LMGP01011202

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011202

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\CC\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC\C=C\CCCCCCCCCCCCCCCC

> <MMDid>
26004

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0  1  0  0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.6306    0.0000 C   0  0
   15.6452    5.9459    0.0000 C   0  0
   15.0954    5.6306    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.8134    0.0000 C   0  0
   15.4459    6.4988    0.0000 C   0  0
   14.8961    6.8134    0.0000 C   0  0
   14.3463    6.4988    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011203

> <Synonyms>
LMGP01011203

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011203

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26005

> <Molecular_Formula>
C50H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.687356

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0  1  0  0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.6306    0.0000 C   0  0
   16.1949    5.9459    0.0000 C   0  0
   15.6452    5.6306    0.0000 C   0  0
   15.0954    5.9459    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
    6.2989    5.6306    0.0000 C   0  0
    5.7491    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.8134    0.0000 C   0  0
   15.4459    6.4988    0.0000 C   0  0
   14.8961    6.8134    0.0000 C   0  0
   14.3463    6.4988    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011204

> <Synonyms>
LMGP01011204

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011204

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
26006

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.6306    0.0000 C   0  0
   16.1949    5.9459    0.0000 C   0  0
   15.6452    5.6306    0.0000 C   0  0
   15.0954    5.9459    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
    6.2989    5.6306    0.0000 C   0  0
    5.7491    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.8134    0.0000 C   0  0
   15.4459    6.4988    0.0000 C   0  0
   14.8961    6.8134    0.0000 C   0  0
   14.3463    6.4988    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011205

> <Synonyms>
LMGP01011205

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011205

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
26007

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   20.3763    6.4985    0.0000 C   0  0  1  0  0  0
   19.8308    6.8125    0.0000 C   0  0
   19.2852    6.4985    0.0000 O   0  0
   18.7399    6.8125    0.0000 C   0  0
   18.7399    7.4430    0.0000 O   0  0
   20.0610    5.9531    0.0000 O   0  0
   18.1945    6.4985    0.0000 C   0  0
   20.9218    6.8135    0.0000 C   0  0
   21.4673    6.4985    0.0000 O   0  0
   22.8178    6.4854    0.0000 O   0  0
   23.3633    6.1704    0.0000 C   0  0
   23.9089    6.4854    0.0000 C   0  0
   24.4544    6.1704    0.0000 N   0  3
   25.0000    6.4854    0.0000 C   0  0
   24.4544    5.5405    0.0000 C   0  0
   25.0000    5.8554    0.0000 C   0  0
   22.2435    6.7192    0.0000 P   0  0
   21.9657    6.2375    0.0000 O   0  5
   22.2435    7.2936    0.0000 O   0  0
   19.4896    5.6307    0.0000 C   0  0
   19.4896    5.0000    0.0000 O   0  0
   18.9442    5.9459    0.0000 C   0  0
   18.3941    5.6306    0.0000 C   0  0
   17.8443    5.9459    0.0000 C   0  0
   17.2945    5.6306    0.0000 C   0  0
   16.7447    5.9459    0.0000 C   0  0
   16.1949    5.9459    0.0000 C   0  0
   15.6452    5.6306    0.0000 C   0  0
   15.0954    5.9459    0.0000 C   0  0
   14.5456    5.9459    0.0000 C   0  0
   13.9958    5.6306    0.0000 C   0  0
   13.4460    5.9459    0.0000 C   0  0
   12.8962    5.6306    0.0000 C   0  0
   12.3465    5.9459    0.0000 C   0  0
   11.7967    5.6306    0.0000 C   0  0
   11.2469    5.9459    0.0000 C   0  0
   10.6971    5.6306    0.0000 C   0  0
   10.1473    5.9459    0.0000 C   0  0
    9.5976    5.6306    0.0000 C   0  0
    9.0478    5.9459    0.0000 C   0  0
    8.4980    5.6306    0.0000 C   0  0
    7.9482    5.9459    0.0000 C   0  0
    7.3984    5.6306    0.0000 C   0  0
    6.8486    5.9459    0.0000 C   0  0
    6.2989    5.6306    0.0000 C   0  0
    5.7491    5.9459    0.0000 C   0  0
   17.6450    6.8134    0.0000 C   0  0
   17.0952    6.4988    0.0000 C   0  0
   16.5454    6.8134    0.0000 C   0  0
   15.9956    6.4988    0.0000 C   0  0
   15.4459    6.4988    0.0000 C   0  0
   14.8961    6.8134    0.0000 C   0  0
   14.3463    6.4988    0.0000 C   0  0
   13.7965    6.4988    0.0000 C   0  0
   13.2467    6.8134    0.0000 C   0  0
   12.6969    6.4988    0.0000 C   0  0
   12.1472    6.8134    0.0000 C   0  0
   11.5974    6.4988    0.0000 C   0  0
   11.0476    6.8134    0.0000 C   0  0
   10.4978    6.4988    0.0000 C   0  0
    9.9480    6.8134    0.0000 C   0  0
    9.3983    6.4988    0.0000 C   0  0
    8.8485    6.8134    0.0000 C   0  0
    8.2987    6.4988    0.0000 C   0  0
    7.7489    6.8134    0.0000 C   0  0
    7.1991    6.4988    0.0000 C   0  0
    6.6493    6.8134    0.0000 C   0  0
    6.0996    6.4988    0.0000 C   0  0
    5.5498    6.8134    0.0000 C   0  0
    5.0000    6.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011206

> <Synonyms>
LMGP01011206

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011206

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
26008

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    8.5607    6.9536    0.0000 C   0  0
    7.8496    7.3629    0.0000 C   0  0
    7.1384    6.9536    0.0000 O   0  0
    6.4274    7.3629    0.0000 C   0  0
    6.4274    8.1849    0.0000 O   0  0
    8.1497    6.2425    0.0000 O   0  0
    5.7163    6.9536    0.0000 C   0  0
    9.2720    7.3642    0.0000 C   0  0
    9.9831    6.9536    0.0000 O   0  0
   11.7437    6.9365    0.0000 O   0  0
   12.4549    6.5259    0.0000 C   0  0
   13.1661    6.9365    0.0000 C   0  0
   13.8773    6.5259    0.0000 N   0  3
   14.5886    6.9365    0.0000 C   0  0
   13.8773    5.7046    0.0000 C   0  0
   14.5886    6.1152    0.0000 C   0  0
   10.9950    7.2413    0.0000 P   0  0
   10.6328    6.6134    0.0000 O   0  5
   10.9950    7.9901    0.0000 O   0  0
    7.4048    5.8223    0.0000 C   0  0
    7.4048    5.0000    0.0000 O   0  0
    6.6937    6.2331    0.0000 C   0  0
    5.0000    7.3640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
  7 23  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011214

> <Synonyms>
LMGP01011214

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011214

> <Canonical_Smiles>
CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26009

> <Molecular_Formula>
C13H26NO8P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.139606

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    8.5604    6.9535    0.0000 C   0  0  1  0  0  0
    7.8494    7.3628    0.0000 C   0  0
    7.1382    6.9535    0.0000 O   0  0
    6.4273    7.3628    0.0000 C   0  0
    6.4273    8.1846    0.0000 O   0  0
    8.1494    6.2424    0.0000 O   0  0
    5.7163    6.9535    0.0000 C   0  0
    9.2716    7.3641    0.0000 C   0  0
    9.9827    6.9535    0.0000 O   0  0
   11.7432    6.9363    0.0000 O   0  0
   12.4543    6.5257    0.0000 C   0  0
   13.1655    6.9363    0.0000 C   0  0
   13.8766    6.5257    0.0000 N   0  3
   14.5878    6.9363    0.0000 C   0  0
   13.8766    5.7045    0.0000 C   0  0
   14.5878    6.1151    0.0000 C   0  0
   10.9945    7.2411    0.0000 P   0  0
   10.6323    6.6132    0.0000 O   0  5
   10.9945    7.9899    0.0000 O   0  0
    7.4046    5.8222    0.0000 C   0  0
    7.4046    5.0000    0.0000 O   0  0
    6.6936    6.2330    0.0000 C   0  0
    5.9765    5.8220    0.0000 C   0  0
    5.0000    7.3639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
  7 24  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011215

> <Synonyms>
LMGP01011215

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011215

> <Canonical_Smiles>
CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
26010

> <Molecular_Formula>
C14H28NO8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.155256

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    8.5604    6.9535    0.0000 C   0  0
    7.8494    7.3628    0.0000 C   0  0
    7.1382    6.9535    0.0000 O   0  0
    6.4273    7.3628    0.0000 C   0  0
    6.4273    8.1846    0.0000 O   0  0
    8.1494    6.2424    0.0000 O   0  0
    5.7163    6.9535    0.0000 C   0  0
    9.2716    7.3641    0.0000 C   0  0
    9.9827    6.9535    0.0000 O   0  0
   11.7432    6.9363    0.0000 O   0  0
   12.4543    6.5257    0.0000 C   0  0
   13.1655    6.9363    0.0000 C   0  0
   13.8766    6.5257    0.0000 N   0  3
   14.5878    6.9363    0.0000 C   0  0
   13.8766    5.7045    0.0000 C   0  0
   14.5878    6.1151    0.0000 C   0  0
   10.9945    7.2411    0.0000 P   0  0
   10.6323    6.6132    0.0000 O   0  5
   10.9945    7.9899    0.0000 O   0  0
    7.4046    5.8222    0.0000 C   0  0
    7.4046    5.0000    0.0000 O   0  0
    6.6936    6.2330    0.0000 C   0  0
    5.9765    5.8220    0.0000 C   0  0
    5.0000    7.3639    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
  7 24  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011216

> <Synonyms>
LMGP01011216

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011216

> <Canonical_Smiles>
CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
26011

> <Molecular_Formula>
C14H28NO8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.155256

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.0309    6.2864    0.0000 C   0  0  1  0  0  0
   20.5627    6.5559    0.0000 C   0  0
   20.0944    6.2864    0.0000 O   0  0
   19.6262    6.5559    0.0000 C   0  0
   19.6262    7.0971    0.0000 O   0  0
   20.7603    5.8182    0.0000 O   0  0
   19.1580    6.2864    0.0000 C   0  0
   21.4992    6.5568    0.0000 C   0  0
   21.9675    6.2864    0.0000 O   0  0
   23.1268    6.2751    0.0000 O   0  0
   23.5951    6.0047    0.0000 C   0  0
   24.0634    6.2751    0.0000 C   0  0
   24.5317    6.0047    0.0000 N   0  3
   25.0000    6.2751    0.0000 C   0  0
   24.5317    5.4639    0.0000 C   0  0
   25.0000    5.7343    0.0000 C   0  0
   22.6338    6.4758    0.0000 P   0  0
   22.3953    6.0623    0.0000 O   0  5
   22.6338    6.9689    0.0000 O   0  0
   20.2698    5.5414    0.0000 C   0  0
   20.2698    5.0000    0.0000 O   0  0
   19.8016    5.8119    0.0000 C   0  0
   19.3293    5.5413    0.0000 C   0  0
   18.8574    5.8120    0.0000 C   0  0
   18.3855    5.5413    0.0000 C   0  0
   17.9135    5.5413    0.0000 C   0  0
   17.4416    5.8120    0.0000 C   0  0
   16.9696    5.5413    0.0000 C   0  0
   16.4977    5.5413    0.0000 C   0  0
   16.0258    5.8120    0.0000 C   0  0
   15.5538    5.5413    0.0000 C   0  0
   15.0819    5.5413    0.0000 C   0  0
   14.6099    5.8120    0.0000 C   0  0
   14.1380    5.5413    0.0000 C   0  0
   13.6660    5.5413    0.0000 C   0  0
   13.1941    5.8120    0.0000 C   0  0
   12.7222    5.5413    0.0000 C   0  0
   12.2502    5.8120    0.0000 C   0  0
   11.7783    5.5413    0.0000 C   0  0
   11.3063    5.8120    0.0000 C   0  0
   18.6863    6.5566    0.0000 C   0  0
   18.2144    6.2866    0.0000 C   0  0
   17.7424    6.5566    0.0000 C   0  0
   17.2705    6.2866    0.0000 C   0  0
   16.7986    6.5566    0.0000 C   0  0
   16.3266    6.2866    0.0000 C   0  0
   15.8547    6.5566    0.0000 C   0  0
   15.3827    6.2866    0.0000 C   0  0
   14.9108    6.5566    0.0000 C   0  0
   14.4388    6.2866    0.0000 C   0  0
   13.9669    6.5566    0.0000 C   0  0
   13.4950    6.2866    0.0000 C   0  0
   13.0230    6.5566    0.0000 C   0  0
   12.5511    6.2866    0.0000 C   0  0
   12.0791    6.5566    0.0000 C   0  0
   11.6072    6.2866    0.0000 C   0  0
   11.1353    6.5566    0.0000 C   0  0
   10.6633    6.2866    0.0000 C   0  0
   10.1914    6.5566    0.0000 C   0  0
    9.7194    6.2866    0.0000 C   0  0
    9.2475    6.5566    0.0000 C   0  0
    8.7755    6.2866    0.0000 C   0  0
    8.3036    6.5566    0.0000 C   0  0
    7.8317    6.2866    0.0000 C   0  0
    7.3597    6.5566    0.0000 C   0  0
    6.8878    6.2866    0.0000 C   0  0
    6.4158    6.5566    0.0000 C   0  0
    5.9439    6.2866    0.0000 C   0  0
    5.4719    6.5566    0.0000 C   0  0
    5.0000    6.2866    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011217

> <Synonyms>
LMGP01011217

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011217

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26012

> <Molecular_Formula>
C60H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.812556

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
   21.2098    6.2284    0.0000 C   0  0  1  0  0  0
   20.7627    6.4858    0.0000 C   0  0
   20.3154    6.2284    0.0000 O   0  0
   19.8684    6.4858    0.0000 C   0  0
   19.8684    7.0026    0.0000 O   0  0
   20.9513    5.7813    0.0000 O   0  0
   19.4213    6.2284    0.0000 C   0  0
   21.6570    6.4866    0.0000 C   0  0
   22.1042    6.2284    0.0000 O   0  0
   23.2112    6.2176    0.0000 O   0  0
   23.6584    5.9594    0.0000 C   0  0
   24.1056    6.2176    0.0000 C   0  0
   24.5528    5.9594    0.0000 N   0  3
   25.0000    6.2176    0.0000 C   0  0
   24.5528    5.4430    0.0000 C   0  0
   25.0000    5.7012    0.0000 C   0  0
   22.7404    6.4093    0.0000 P   0  0
   22.5127    6.0145    0.0000 O   0  5
   22.7404    6.8801    0.0000 O   0  0
   20.4829    5.5170    0.0000 C   0  0
   20.4829    5.0000    0.0000 O   0  0
   20.0358    5.7753    0.0000 C   0  0
   19.5849    5.5169    0.0000 C   0  0
   19.1342    5.7754    0.0000 C   0  0
   18.6836    5.5169    0.0000 C   0  0
   18.2329    5.7754    0.0000 C   0  0
   17.7822    5.5169    0.0000 C   0  0
   17.3315    5.7754    0.0000 C   0  0
   16.8809    5.5169    0.0000 C   0  0
   16.4302    5.7754    0.0000 C   0  0
   15.9795    5.5169    0.0000 C   0  0
   15.5289    5.7754    0.0000 C   0  0
   15.0782    5.5169    0.0000 C   0  0
   14.6275    5.7754    0.0000 C   0  0
   14.1768    5.5169    0.0000 C   0  0
   13.7262    5.7754    0.0000 C   0  0
   18.9709    6.4865    0.0000 C   0  0
   18.5202    6.2286    0.0000 C   0  0
   18.0695    6.4865    0.0000 C   0  0
   17.6188    6.2286    0.0000 C   0  0
   17.1682    6.4865    0.0000 C   0  0
   16.7175    6.2286    0.0000 C   0  0
   16.2668    6.4865    0.0000 C   0  0
   15.8162    6.2286    0.0000 C   0  0
   15.3655    6.4865    0.0000 C   0  0
   14.9148    6.2286    0.0000 C   0  0
   14.4641    6.4865    0.0000 C   0  0
   14.0135    6.2286    0.0000 C   0  0
   13.5628    6.4865    0.0000 C   0  0
   13.1121    6.2286    0.0000 C   0  0
   12.6614    6.4865    0.0000 C   0  0
   12.2108    6.2286    0.0000 C   0  0
   11.7601    6.4865    0.0000 C   0  0
   11.3094    6.2286    0.0000 C   0  0
   10.8588    6.4865    0.0000 C   0  0
   10.4081    6.2286    0.0000 C   0  0
    9.9574    6.4865    0.0000 C   0  0
    9.5067    6.2286    0.0000 C   0  0
    9.0561    6.4865    0.0000 C   0  0
    8.6054    6.2286    0.0000 C   0  0
    8.1547    6.4865    0.0000 C   0  0
    7.7040    6.2286    0.0000 C   0  0
    7.2534    6.4865    0.0000 C   0  0
    6.8027    6.2286    0.0000 C   0  0
    6.3520    6.4865    0.0000 C   0  0
    5.9013    6.2286    0.0000 C   0  0
    5.4507    6.4865    0.0000 C   0  0
    5.0000    6.2286    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011218

> <Synonyms>
LMGP01011218

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011218

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26013

> <Molecular_Formula>
C58H116NO8P

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
985.843856

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
   21.3732    6.1754    0.0000 C   0  0  1  0  0  0
   20.9454    6.4217    0.0000 C   0  0
   20.5175    6.1754    0.0000 O   0  0
   20.0897    6.4217    0.0000 C   0  0
   20.0897    6.9163    0.0000 O   0  0
   21.1259    5.7476    0.0000 O   0  0
   19.6619    6.1754    0.0000 C   0  0
   21.8012    6.4225    0.0000 C   0  0
   22.2291    6.1754    0.0000 O   0  0
   23.2883    6.1651    0.0000 O   0  0
   23.7162    5.9181    0.0000 C   0  0
   24.1442    6.1651    0.0000 C   0  0
   24.5721    5.9181    0.0000 N   0  3
   25.0000    6.1651    0.0000 C   0  0
   24.5721    5.4239    0.0000 C   0  0
   25.0000    5.6710    0.0000 C   0  0
   22.8379    6.3485    0.0000 P   0  0
   22.6199    5.9707    0.0000 O   0  5
   22.8379    6.7990    0.0000 O   0  0
   20.6777    5.4947    0.0000 C   0  0
   20.6777    5.0000    0.0000 O   0  0
   20.2499    5.7419    0.0000 C   0  0
   19.8184    5.4946    0.0000 C   0  0
   19.3872    5.7420    0.0000 C   0  0
   18.9560    5.4946    0.0000 C   0  0
   18.5247    5.7420    0.0000 C   0  0
   18.0935    5.4946    0.0000 C   0  0
   17.6622    5.7420    0.0000 C   0  0
   17.2310    5.4946    0.0000 C   0  0
   16.7998    5.7420    0.0000 C   0  0
   16.3685    5.4946    0.0000 C   0  0
   15.9373    5.7420    0.0000 C   0  0
   15.5060    5.4946    0.0000 C   0  0
   15.0748    5.7420    0.0000 C   0  0
   14.6436    5.4946    0.0000 C   0  0
   14.2123    5.7420    0.0000 C   0  0
   19.2309    6.4224    0.0000 C   0  0
   18.7996    6.1756    0.0000 C   0  0
   18.3684    6.4224    0.0000 C   0  0
   17.9372    6.1756    0.0000 C   0  0
   17.5059    6.4224    0.0000 C   0  0
   17.0747    6.1756    0.0000 C   0  0
   16.6434    6.4224    0.0000 C   0  0
   16.2122    6.1756    0.0000 C   0  0
   15.7810    6.4224    0.0000 C   0  0
   15.3497    6.1756    0.0000 C   0  0
   14.9185    6.4224    0.0000 C   0  0
   14.4872    6.1756    0.0000 C   0  0
   14.0560    6.4224    0.0000 C   0  0
   13.6248    6.1756    0.0000 C   0  0
   13.1935    6.4224    0.0000 C   0  0
   12.7623    6.1756    0.0000 C   0  0
   12.3311    6.4224    0.0000 C   0  0
   11.8998    6.1756    0.0000 C   0  0
   11.4686    6.4224    0.0000 C   0  0
   11.0373    6.1756    0.0000 C   0  0
   10.6061    6.4224    0.0000 C   0  0
   10.1749    6.1756    0.0000 C   0  0
    9.7436    6.4224    0.0000 C   0  0
    9.3124    6.1756    0.0000 C   0  0
    8.8811    6.4224    0.0000 C   0  0
    8.4499    6.1756    0.0000 C   0  0
    8.0187    6.4224    0.0000 C   0  0
    7.5874    6.1756    0.0000 C   0  0
    7.1562    6.4224    0.0000 C   0  0
    6.7250    6.1756    0.0000 C   0  0
    6.2937    6.4224    0.0000 C   0  0
    5.8625    6.1756    0.0000 C   0  0
    5.4312    6.4224    0.0000 C   0  0
    5.0000    6.1756    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011219

> <Synonyms>
LMGP01011219

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011219

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26014

> <Molecular_Formula>
C60H120NO8P

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1013.875156

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   18.3264    6.9523    0.0000 C   0  0  1  0  0  0
   17.6158    7.3614    0.0000 C   0  0
   16.9050    6.9523    0.0000 O   0  0
   16.1945    7.3614    0.0000 C   0  0
   16.1945    8.1828    0.0000 O   0  0
   17.9156    6.2417    0.0000 O   0  0
   15.4839    6.9523    0.0000 C   0  0
   19.0372    7.3627    0.0000 C   0  0
   19.7479    6.9523    0.0000 O   0  0
   21.5072    6.9352    0.0000 O   0  0
   22.2179    6.5249    0.0000 C   0  0
   22.9287    6.9352    0.0000 C   0  0
   23.6394    6.5249    0.0000 N   0  3
   24.3502    6.9352    0.0000 C   0  0
   23.6394    5.7041    0.0000 C   0  0
   24.3502    6.1145    0.0000 C   0  0
   20.7591    7.2398    0.0000 P   0  0
   20.3971    6.6123    0.0000 O   0  5
   20.7591    7.9881    0.0000 O   0  0
   17.1712    5.8217    0.0000 C   0  0
   17.1712    5.0000    0.0000 O   0  0
   16.4606    6.2323    0.0000 C   0  0
   15.7439    5.8215    0.0000 C   0  0
   15.0277    6.2324    0.0000 C   0  0
   14.3114    5.8215    0.0000 C   0  0
   13.5951    6.2324    0.0000 C   0  0
   12.8789    5.8215    0.0000 C   0  0
   12.1626    6.2324    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7301    6.2324    0.0000 C   0  0
   10.0139    5.8215    0.0000 C   0  0
    9.2976    6.2324    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8651    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   14.7680    7.3625    0.0000 C   0  0
   14.0518    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011220

> <Synonyms>
LMGP01011220

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011220

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26015

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   18.3708    6.9588    0.0000 C   0  0  1  0  0  0
   17.6579    7.3693    0.0000 C   0  0
   16.9447    6.9588    0.0000 O   0  0
   16.2319    7.3693    0.0000 C   0  0
   16.2319    8.1934    0.0000 O   0  0
   17.9587    6.2459    0.0000 O   0  0
   15.5189    6.9588    0.0000 C   0  0
   19.0840    7.3706    0.0000 C   0  0
   19.7971    6.9588    0.0000 O   0  0
   21.5624    6.9417    0.0000 O   0  0
   22.2754    6.5299    0.0000 C   0  0
   22.9886    6.9417    0.0000 C   0  0
   23.7017    6.5299    0.0000 N   0  3
   24.4149    6.9417    0.0000 C   0  0
   23.7017    5.7065    0.0000 C   0  0
   24.4149    6.1182    0.0000 C   0  0
   20.8117    7.2473    0.0000 P   0  0
   20.4485    6.6177    0.0000 O   0  5
   20.8117    7.9981    0.0000 O   0  0
   17.2118    5.8245    0.0000 C   0  0
   17.2118    5.0000    0.0000 O   0  0
   16.4989    6.2364    0.0000 C   0  0
   15.7798    5.8243    0.0000 C   0  0
   15.0611    6.2365    0.0000 C   0  0
   14.3425    5.8243    0.0000 C   0  0
   13.6238    6.2365    0.0000 C   0  0
   12.9052    5.8243    0.0000 C   0  0
   12.1865    6.2365    0.0000 C   0  0
   11.4679    5.8243    0.0000 C   0  0
   10.7492    5.8243    0.0000 C   0  0
   10.0306    6.2365    0.0000 C   0  0
    9.3119    5.8243    0.0000 C   0  0
    8.5933    6.2365    0.0000 C   0  0
    7.8746    5.8243    0.0000 C   0  0
    7.1560    6.2365    0.0000 C   0  0
    6.4373    5.8243    0.0000 C   0  0
    5.7187    6.2365    0.0000 C   0  0
    5.0000    5.8243    0.0000 C   0  0
   14.8006    7.3704    0.0000 C   0  0
   14.0820    6.9591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011221

> <Synonyms>
LMGP01011221

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011221

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26016

> <Molecular_Formula>
C30H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.390006

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    9.2767    6.9533    0.0000 C   0  0  1  0  0  0
    8.5658    7.3625    0.0000 C   0  0
    7.8546    6.9533    0.0000 O   0  0
    7.1438    7.3625    0.0000 C   0  0
    7.1438    8.1844    0.0000 O   0  0
    8.8657    6.2423    0.0000 O   0  0
    6.4328    6.9533    0.0000 C   0  0
    9.9878    7.3638    0.0000 C   0  0
   10.6989    6.9533    0.0000 O   0  0
   12.4592    6.9362    0.0000 O   0  0
   13.1702    6.5256    0.0000 C   0  0
   13.8814    6.9362    0.0000 C   0  0
   14.5924    6.5256    0.0000 N   0  3
   15.3035    6.9362    0.0000 C   0  0
   14.5924    5.7045    0.0000 C   0  0
   15.3035    6.1150    0.0000 C   0  0
   11.7106    7.2409    0.0000 P   0  0
   11.3484    6.6131    0.0000 O   0  5
   11.7106    7.9896    0.0000 O   0  0
    8.1210    5.8221    0.0000 C   0  0
    8.1210    5.0000    0.0000 O   0  0
    7.4100    6.2329    0.0000 C   0  0
    6.6930    5.8219    0.0000 C   0  0
    5.9764    6.2330    0.0000 C   0  0
    5.7166    7.3636    0.0000 C   0  0
    5.0000    6.9536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011222

> <Synonyms>
LMGP01011222

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011222

> <Canonical_Smiles>
CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
26017

> <Molecular_Formula>
C16H32NO8P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.186556

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    9.2767    6.9533    0.0000 C   0  0
    8.5658    7.3625    0.0000 C   0  0
    7.8546    6.9533    0.0000 O   0  0
    7.1438    7.3625    0.0000 C   0  0
    7.1438    8.1844    0.0000 O   0  0
    8.8657    6.2423    0.0000 O   0  0
    6.4328    6.9533    0.0000 C   0  0
    9.9878    7.3638    0.0000 C   0  0
   10.6989    6.9533    0.0000 O   0  0
   12.4592    6.9362    0.0000 O   0  0
   13.1702    6.5256    0.0000 C   0  0
   13.8814    6.9362    0.0000 C   0  0
   14.5924    6.5256    0.0000 N   0  3
   15.3035    6.9362    0.0000 C   0  0
   14.5924    5.7045    0.0000 C   0  0
   15.3035    6.1150    0.0000 C   0  0
   11.7106    7.2409    0.0000 P   0  0
   11.3484    6.6131    0.0000 O   0  5
   11.7106    7.9896    0.0000 O   0  0
    8.1210    5.8221    0.0000 C   0  0
    8.1210    5.0000    0.0000 O   0  0
    7.4100    6.2329    0.0000 C   0  0
    6.6930    5.8219    0.0000 C   0  0
    5.9764    6.2330    0.0000 C   0  0
    5.7166    7.3636    0.0000 C   0  0
    5.0000    6.9536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011223

> <Synonyms>
LMGP01011223

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011223

> <Canonical_Smiles>
CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
26018

> <Molecular_Formula>
C16H32NO8P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.186556

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   16.8946    6.9524    0.0000 C   0  0  1  0  0  0
   16.1840    7.3615    0.0000 C   0  0
   15.4732    6.9524    0.0000 O   0  0
   14.7625    7.3615    0.0000 C   0  0
   14.7625    8.1829    0.0000 O   0  0
   16.4838    6.2418    0.0000 O   0  0
   14.0519    6.9524    0.0000 C   0  0
   17.6054    7.3628    0.0000 C   0  0
   18.3162    6.9524    0.0000 O   0  0
   20.0757    6.9353    0.0000 O   0  0
   20.7864    6.5249    0.0000 C   0  0
   21.4972    6.9353    0.0000 C   0  0
   22.2079    6.5249    0.0000 N   0  3
   22.9189    6.9353    0.0000 C   0  0
   22.2079    5.7042    0.0000 C   0  0
   22.9189    6.1145    0.0000 C   0  0
   19.3274    7.2399    0.0000 P   0  0
   18.9654    6.6124    0.0000 O   0  5
   19.3274    7.9883    0.0000 O   0  0
   15.7394    5.8218    0.0000 C   0  0
   15.7394    5.0000    0.0000 O   0  0
   15.0287    6.2323    0.0000 C   0  0
   14.3120    5.8216    0.0000 C   0  0
   13.5957    6.2324    0.0000 C   0  0
   12.8794    5.8216    0.0000 C   0  0
   12.1631    6.2324    0.0000 C   0  0
   11.4468    5.8216    0.0000 C   0  0
   10.7305    6.2324    0.0000 C   0  0
   10.0142    5.8216    0.0000 C   0  0
    9.2979    6.2324    0.0000 C   0  0
    8.5816    5.8216    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8216    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3360    7.3626    0.0000 C   0  0
   12.6197    6.9527    0.0000 C   0  0
   11.9034    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011224

> <Synonyms>
LMGP01011224

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011224

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26019

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    9.9928    6.9531    0.0000 C   0  0  1  0  0  0
    9.2819    7.3624    0.0000 C   0  0
    8.5710    6.9531    0.0000 O   0  0
    7.8602    7.3624    0.0000 C   0  0
    7.8602    8.1841    0.0000 O   0  0
    9.5819    6.2422    0.0000 O   0  0
    7.1493    6.9531    0.0000 C   0  0
   10.7039    7.3637    0.0000 C   0  0
   11.4149    6.9531    0.0000 O   0  0
   13.1751    6.9360    0.0000 O   0  0
   13.8860    6.5255    0.0000 C   0  0
   14.5971    6.9360    0.0000 C   0  0
   15.3081    6.5255    0.0000 N   0  3
   16.0192    6.9360    0.0000 C   0  0
   15.3081    5.7044    0.0000 C   0  0
   16.0192    6.1149    0.0000 C   0  0
   12.4266    7.2407    0.0000 P   0  0
   12.0644    6.6130    0.0000 O   0  5
   12.4266    7.9894    0.0000 O   0  0
    8.8373    5.8221    0.0000 C   0  0
    8.8373    5.0000    0.0000 O   0  0
    8.1264    6.2328    0.0000 C   0  0
    7.4094    5.8219    0.0000 C   0  0
    6.6929    6.2329    0.0000 C   0  0
    5.9763    5.8219    0.0000 C   0  0
    6.4331    7.3635    0.0000 C   0  0
    5.7166    6.9534    0.0000 C   0  0
    5.0000    7.3635    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011225

> <Synonyms>
LMGP01011225

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011225

> <Canonical_Smiles>
CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
26020

> <Molecular_Formula>
C18H36NO8P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.217856

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    9.9928    6.9531    0.0000 C   0  0
    9.2819    7.3624    0.0000 C   0  0
    8.5710    6.9531    0.0000 O   0  0
    7.8602    7.3624    0.0000 C   0  0
    7.8602    8.1841    0.0000 O   0  0
    9.5819    6.2422    0.0000 O   0  0
    7.1493    6.9531    0.0000 C   0  0
   10.7039    7.3637    0.0000 C   0  0
   11.4149    6.9531    0.0000 O   0  0
   13.1751    6.9360    0.0000 O   0  0
   13.8860    6.5255    0.0000 C   0  0
   14.5971    6.9360    0.0000 C   0  0
   15.3081    6.5255    0.0000 N   0  3
   16.0192    6.9360    0.0000 C   0  0
   15.3081    5.7044    0.0000 C   0  0
   16.0192    6.1149    0.0000 C   0  0
   12.4266    7.2407    0.0000 P   0  0
   12.0644    6.6130    0.0000 O   0  5
   12.4266    7.9894    0.0000 O   0  0
    8.8373    5.8221    0.0000 C   0  0
    8.8373    5.0000    0.0000 O   0  0
    8.1264    6.2328    0.0000 C   0  0
    7.4094    5.8219    0.0000 C   0  0
    6.6929    6.2329    0.0000 C   0  0
    5.9763    5.8219    0.0000 C   0  0
    6.4331    7.3635    0.0000 C   0  0
    5.7166    6.9534    0.0000 C   0  0
    5.0000    7.3635    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011226

> <Synonyms>
LMGP01011226

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011226

> <Canonical_Smiles>
CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
26021

> <Molecular_Formula>
C18H36NO8P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.217856

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.8943    6.9524    0.0000 C   0  0
   16.1837    7.3615    0.0000 C   0  0
   15.4729    6.9524    0.0000 O   0  0
   14.7623    7.3615    0.0000 C   0  0
   14.7623    8.1829    0.0000 O   0  0
   16.4835    6.2418    0.0000 O   0  0
   14.0517    6.9524    0.0000 C   0  0
   17.6051    7.3628    0.0000 C   0  0
   18.3158    6.9524    0.0000 O   0  0
   20.0753    6.9353    0.0000 O   0  0
   20.7861    6.5249    0.0000 C   0  0
   21.4969    6.9353    0.0000 C   0  0
   22.2076    6.5249    0.0000 N   0  3
   22.9184    6.9353    0.0000 C   0  0
   22.2076    5.7042    0.0000 C   0  0
   22.9184    6.1145    0.0000 C   0  0
   19.3271    7.2399    0.0000 P   0  0
   18.9651    6.6124    0.0000 O   0  5
   19.3271    7.9882    0.0000 O   0  0
   15.7391    5.8217    0.0000 C   0  0
   15.7391    5.0000    0.0000 O   0  0
   15.0285    6.2323    0.0000 C   0  0
   14.3118    5.8215    0.0000 C   0  0
   13.5955    6.2324    0.0000 C   0  0
   12.8792    5.8215    0.0000 C   0  0
   12.1629    6.2324    0.0000 C   0  0
   11.4466    5.8215    0.0000 C   0  0
   10.7303    6.2324    0.0000 C   0  0
   10.0140    5.8215    0.0000 C   0  0
    9.2977    6.2324    0.0000 C   0  0
    8.5815    5.8215    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8215    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   13.3358    7.3626    0.0000 C   0  0
   12.6195    6.9527    0.0000 C   0  0
   11.9033    7.3626    0.0000 C   0  0
   11.1870    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011227

> <Synonyms>
LMGP01011227

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011227

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26022

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   18.3261    6.9523    0.0000 C   0  0  1  0  0  0
   17.6155    7.3614    0.0000 C   0  0
   16.9047    6.9523    0.0000 O   0  0
   16.1942    7.3614    0.0000 C   0  0
   16.1942    8.1828    0.0000 O   0  0
   17.9153    6.2417    0.0000 O   0  0
   15.4836    6.9523    0.0000 C   0  0
   19.0369    7.3627    0.0000 C   0  0
   19.7476    6.9523    0.0000 O   0  0
   21.5070    6.9352    0.0000 O   0  0
   22.2176    6.5248    0.0000 C   0  0
   22.9284    6.9352    0.0000 C   0  0
   23.6391    6.5248    0.0000 N   0  3
   24.3498    6.9352    0.0000 C   0  0
   23.6391    5.7041    0.0000 C   0  0
   24.3498    6.1145    0.0000 C   0  0
   20.7588    7.2398    0.0000 P   0  0
   20.3968    6.6123    0.0000 O   0  5
   20.7588    7.9881    0.0000 O   0  0
   17.1709    5.8217    0.0000 C   0  0
   17.1709    5.0000    0.0000 O   0  0
   16.4603    6.2323    0.0000 C   0  0
   15.7437    5.8215    0.0000 C   0  0
   15.0275    6.2324    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5950    6.2324    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1625    6.2324    0.0000 C   0  0
   11.4462    5.8215    0.0000 C   0  0
   10.7300    6.2324    0.0000 C   0  0
   10.0137    5.8215    0.0000 C   0  0
    9.2975    6.2324    0.0000 C   0  0
    8.5812    5.8215    0.0000 C   0  0
    7.8650    6.2324    0.0000 C   0  0
    7.1488    5.8215    0.0000 C   0  0
    6.4325    6.2324    0.0000 C   0  0
    5.7163    5.8215    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   14.7679    7.3625    0.0000 C   0  0
   14.0516    6.9526    0.0000 C   0  0
   13.3354    7.3625    0.0000 C   0  0
   12.6191    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011228

> <Synonyms>
LMGP01011228

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011228

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26023

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   10.7091    6.9530    0.0000 C   0  0  1  0  0  0
    9.9983    7.3622    0.0000 C   0  0
    9.2872    6.9530    0.0000 O   0  0
    8.5765    7.3622    0.0000 C   0  0
    8.5765    8.1839    0.0000 O   0  0
   10.2982    6.2422    0.0000 O   0  0
    7.8657    6.9530    0.0000 C   0  0
   11.4202    7.3635    0.0000 C   0  0
   12.1311    6.9530    0.0000 O   0  0
   13.8911    6.9359    0.0000 O   0  0
   14.6020    6.5254    0.0000 C   0  0
   15.3130    6.9359    0.0000 C   0  0
   16.0239    6.5254    0.0000 N   0  3
   16.7350    6.9359    0.0000 C   0  0
   16.0239    5.7044    0.0000 C   0  0
   16.7350    6.1149    0.0000 C   0  0
   13.1427    7.2406    0.0000 P   0  0
   12.7805    6.6128    0.0000 O   0  5
   13.1427    7.9892    0.0000 O   0  0
    9.5535    5.8220    0.0000 C   0  0
    9.5535    5.0000    0.0000 O   0  0
    8.8427    6.2327    0.0000 C   0  0
    8.1258    5.8218    0.0000 C   0  0
    7.4093    6.2328    0.0000 C   0  0
    6.6928    5.8218    0.0000 C   0  0
    5.9762    6.2328    0.0000 C   0  0
    7.1495    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011229

> <Synonyms>
LMGP01011229

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011229

> <Canonical_Smiles>
CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26024

> <Molecular_Formula>
C20H40NO8P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.249156

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   10.7091    6.9530    0.0000 C   0  0  2  0  0  0
    9.9983    7.3622    0.0000 C   0  0
    9.2872    6.9530    0.0000 O   0  0
    8.5765    7.3622    0.0000 C   0  0
    8.5765    8.1839    0.0000 O   0  0
   10.2982    6.2422    0.0000 O   0  0
    7.8657    6.9530    0.0000 C   0  0
   11.4202    7.3635    0.0000 C   0  0
   12.1311    6.9530    0.0000 O   0  0
   13.8911    6.9359    0.0000 O   0  0
   14.6020    6.5254    0.0000 C   0  0
   15.3130    6.9359    0.0000 C   0  0
   16.0239    6.5254    0.0000 N   0  3
   16.7350    6.9359    0.0000 C   0  0
   16.0239    5.7044    0.0000 C   0  0
   16.7350    6.1149    0.0000 C   0  0
   13.1427    7.2406    0.0000 P   0  0
   12.7805    6.6128    0.0000 O   0  5
   13.1427    7.9892    0.0000 O   0  0
    9.5535    5.8220    0.0000 C   0  0
    9.5535    5.0000    0.0000 O   0  0
    8.8427    6.2327    0.0000 C   0  0
    8.1258    5.8218    0.0000 C   0  0
    7.4093    6.2328    0.0000 C   0  0
    6.6928    5.8218    0.0000 C   0  0
    5.9762    6.2328    0.0000 C   0  0
    7.1495    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011230

> <Synonyms>
LMGP01011230

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011230

> <Canonical_Smiles>
CCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26025

> <Molecular_Formula>
C20H40NO8P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.249156

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   10.7091    6.9530    0.0000 C   0  0
    9.9983    7.3622    0.0000 C   0  0
    9.2872    6.9530    0.0000 O   0  0
    8.5765    7.3622    0.0000 C   0  0
    8.5765    8.1839    0.0000 O   0  0
   10.2982    6.2422    0.0000 O   0  0
    7.8657    6.9530    0.0000 C   0  0
   11.4202    7.3635    0.0000 C   0  0
   12.1311    6.9530    0.0000 O   0  0
   13.8911    6.9359    0.0000 O   0  0
   14.6020    6.5254    0.0000 C   0  0
   15.3130    6.9359    0.0000 C   0  0
   16.0239    6.5254    0.0000 N   0  3
   16.7350    6.9359    0.0000 C   0  0
   16.0239    5.7044    0.0000 C   0  0
   16.7350    6.1149    0.0000 C   0  0
   13.1427    7.2406    0.0000 P   0  0
   12.7805    6.6128    0.0000 O   0  5
   13.1427    7.9892    0.0000 O   0  0
    9.5535    5.8220    0.0000 C   0  0
    9.5535    5.0000    0.0000 O   0  0
    8.8427    6.2327    0.0000 C   0  0
    8.1258    5.8218    0.0000 C   0  0
    7.4093    6.2328    0.0000 C   0  0
    6.6928    5.8218    0.0000 C   0  0
    5.9762    6.2328    0.0000 C   0  0
    7.1495    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011231

> <Synonyms>
LMGP01011231

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011231

> <Canonical_Smiles>
CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26026

> <Molecular_Formula>
C20H40NO8P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.249156

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   10.7089    6.9529    0.0000 C   0  0
    9.9981    7.3621    0.0000 C   0  0
    9.2871    6.9529    0.0000 O   0  0
    8.5763    7.3621    0.0000 C   0  0
    8.5763    8.1838    0.0000 O   0  0
   10.2980    6.2421    0.0000 O   0  0
    7.8655    6.9529    0.0000 C   0  0
   11.4199    7.3634    0.0000 C   0  0
   12.1308    6.9529    0.0000 O   0  0
   13.8907    6.9358    0.0000 O   0  0
   14.6016    6.5253    0.0000 C   0  0
   15.3126    6.9358    0.0000 C   0  0
   16.0235    6.5253    0.0000 N   0  3
   16.7345    6.9358    0.0000 C   0  0
   16.0235    5.7043    0.0000 C   0  0
   16.7345    6.1148    0.0000 C   0  0
   13.1422    7.2405    0.0000 P   0  0
   12.7802    6.6128    0.0000 O   0  5
   13.1422    7.9890    0.0000 O   0  0
    9.5534    5.8220    0.0000 C   0  0
    9.5534    5.0000    0.0000 O   0  0
    8.8425    6.2327    0.0000 C   0  0
    8.1257    5.8218    0.0000 C   0  0
    7.4092    6.2328    0.0000 C   0  0
    6.6927    5.8218    0.0000 C   0  0
    5.9762    6.2328    0.0000 C   0  0
    5.2597    5.8218    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4330    6.9532    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011232

> <Synonyms>
LMGP01011232

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011232

> <Canonical_Smiles>
CCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26027

> <Molecular_Formula>
C21H42NO8P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.264806

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   11.1654    6.9528    0.0000 C   0  0  1  0  0  0
   10.4546    7.3620    0.0000 C   0  0
    9.7436    6.9528    0.0000 O   0  0
    9.0330    7.3620    0.0000 C   0  0
    9.0330    8.1837    0.0000 O   0  0
   10.7545    6.2421    0.0000 O   0  0
    8.3222    6.9528    0.0000 C   0  0
   11.8764    7.3633    0.0000 C   0  0
   12.5873    6.9528    0.0000 O   0  0
   14.3472    6.9357    0.0000 O   0  0
   15.0580    6.5253    0.0000 C   0  0
   15.7689    6.9357    0.0000 C   0  0
   16.4798    6.5253    0.0000 N   0  3
   17.1908    6.9357    0.0000 C   0  0
   16.4798    5.7043    0.0000 C   0  0
   17.1908    6.1148    0.0000 C   0  0
   13.5988    7.2404    0.0000 P   0  0
   13.2367    6.6127    0.0000 O   0  5
   13.5988    7.9889    0.0000 O   0  0
   10.0099    5.8219    0.0000 C   0  0
   10.0099    5.0000    0.0000 O   0  0
    9.2991    6.2326    0.0000 C   0  0
    8.5823    5.8217    0.0000 C   0  0
    7.8658    6.2327    0.0000 C   0  0
    7.1494    5.8217    0.0000 C   0  0
    6.4329    6.2327    0.0000 C   0  0
    5.7165    5.8217    0.0000 C   0  0
    5.0000    6.2327    0.0000 C   0  0
    7.6061    7.3631    0.0000 C   0  0
    6.8897    6.9531    0.0000 C   0  0
    6.1732    7.3631    0.0000 C   0  0
    5.4567    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011233

> <Synonyms>
LMGP01011233

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011233

> <Canonical_Smiles>
CCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26028

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   11.1654    6.9528    0.0000 C   0  0
   10.4546    7.3620    0.0000 C   0  0
    9.7436    6.9528    0.0000 O   0  0
    9.0330    7.3620    0.0000 C   0  0
    9.0330    8.1837    0.0000 O   0  0
   10.7545    6.2421    0.0000 O   0  0
    8.3222    6.9528    0.0000 C   0  0
   11.8764    7.3633    0.0000 C   0  0
   12.5873    6.9528    0.0000 O   0  0
   14.3472    6.9357    0.0000 O   0  0
   15.0580    6.5253    0.0000 C   0  0
   15.7689    6.9357    0.0000 C   0  0
   16.4798    6.5253    0.0000 N   0  3
   17.1908    6.9357    0.0000 C   0  0
   16.4798    5.7043    0.0000 C   0  0
   17.1908    6.1148    0.0000 C   0  0
   13.5988    7.2404    0.0000 P   0  0
   13.2367    6.6127    0.0000 O   0  5
   13.5988    7.9889    0.0000 O   0  0
   10.0099    5.8219    0.0000 C   0  0
   10.0099    5.0000    0.0000 O   0  0
    9.2991    6.2326    0.0000 C   0  0
    8.5823    5.8217    0.0000 C   0  0
    7.8658    6.2327    0.0000 C   0  0
    7.1494    5.8217    0.0000 C   0  0
    6.4329    6.2327    0.0000 C   0  0
    5.7165    5.8217    0.0000 C   0  0
    5.0000    6.2327    0.0000 C   0  0
    7.6061    7.3631    0.0000 C   0  0
    6.8897    6.9531    0.0000 C   0  0
    6.1732    7.3631    0.0000 C   0  0
    5.4567    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011234

> <Synonyms>
LMGP01011234

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011234

> <Canonical_Smiles>
CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26029

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   10.7091    6.9530    0.0000 C   0  0  1  0  0  0
    9.9983    7.3622    0.0000 C   0  0
    9.2872    6.9530    0.0000 O   0  0
    8.5765    7.3622    0.0000 C   0  0
    8.5765    8.1839    0.0000 O   0  0
   10.2982    6.2422    0.0000 O   0  0
    7.8657    6.9530    0.0000 C   0  0
   11.4202    7.3635    0.0000 C   0  0
   12.1311    6.9530    0.0000 O   0  0
   13.8911    6.9359    0.0000 O   0  0
   14.6020    6.5254    0.0000 C   0  0
   15.3130    6.9359    0.0000 C   0  0
   16.0239    6.5254    0.0000 N   0  3
   16.7350    6.9359    0.0000 C   0  0
   16.0239    5.7044    0.0000 C   0  0
   16.7350    6.1149    0.0000 C   0  0
   13.1427    7.2406    0.0000 P   0  0
   12.7805    6.6128    0.0000 O   0  5
   13.1427    7.9892    0.0000 O   0  0
    9.5535    5.8220    0.0000 C   0  0
    9.5535    5.0000    0.0000 O   0  0
    8.8427    6.2327    0.0000 C   0  0
    8.1258    5.8218    0.0000 C   0  0
    7.4093    6.2328    0.0000 C   0  0
    6.6928    5.8218    0.0000 C   0  0
    5.9762    6.2328    0.0000 C   0  0
    7.1495    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011235

> <Synonyms>
LMGP01011235

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011235

> <Canonical_Smiles>
C\C=C\C=C\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\C

> <MMDid>
26030

> <Molecular_Formula>
C20H32NO8P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.186556

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   15.4622    6.9525    0.0000 C   0  0  1  0  0  0
   14.7516    7.3616    0.0000 C   0  0
   14.0407    6.9525    0.0000 O   0  0
   13.3302    7.3616    0.0000 C   0  0
   13.3302    8.1831    0.0000 O   0  0
   15.0514    6.2418    0.0000 O   0  0
   12.6195    6.9525    0.0000 C   0  0
   16.1731    7.3629    0.0000 C   0  0
   16.8838    6.9525    0.0000 O   0  0
   18.6433    6.9354    0.0000 O   0  0
   19.3541    6.5250    0.0000 C   0  0
   20.0649    6.9354    0.0000 C   0  0
   20.7757    6.5250    0.0000 N   0  3
   21.4865    6.9354    0.0000 C   0  0
   20.7757    5.7042    0.0000 C   0  0
   21.4865    6.1146    0.0000 C   0  0
   17.8951    7.2400    0.0000 P   0  0
   17.5330    6.6124    0.0000 O   0  5
   17.8951    7.9884    0.0000 O   0  0
   14.3070    5.8218    0.0000 C   0  0
   14.3070    5.0000    0.0000 O   0  0
   13.5963    6.2324    0.0000 C   0  0
   12.8796    5.8216    0.0000 C   0  0
   12.1633    6.2325    0.0000 C   0  0
   11.4469    5.8216    0.0000 C   0  0
   10.7306    6.2325    0.0000 C   0  0
   10.0143    5.8216    0.0000 C   0  0
    9.2980    6.2325    0.0000 C   0  0
    8.5816    5.8216    0.0000 C   0  0
    7.8653    6.2325    0.0000 C   0  0
    7.1490    5.8216    0.0000 C   0  0
    6.4327    6.2325    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2325    0.0000 C   0  0
   11.9036    7.3627    0.0000 C   0  0
   11.1873    6.9528    0.0000 C   0  0
   10.4709    7.3627    0.0000 C   0  0
    9.7546    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011236

> <Synonyms>
LMGP01011236

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011236

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)C\C=C\C=C)OC(=O)CCCCCCCCC\C=C\C=C

> <MMDid>
26031

> <Molecular_Formula>
C28H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.311756

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011237

> <Synonyms>
LMGP01011237

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011237

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26032

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   11.4252    6.9529    0.0000 C   0  0  1  0  0  0
   10.7144    7.3621    0.0000 C   0  0
   10.0035    6.9529    0.0000 O   0  0
    9.2928    7.3621    0.0000 C   0  0
    9.2928    8.1837    0.0000 O   0  0
   11.0144    6.2421    0.0000 O   0  0
    8.5820    6.9529    0.0000 C   0  0
   12.1362    7.3634    0.0000 C   0  0
   12.8471    6.9529    0.0000 O   0  0
   14.6071    6.9358    0.0000 O   0  0
   15.3180    6.5253    0.0000 C   0  0
   16.0290    6.9358    0.0000 C   0  0
   16.7399    6.5253    0.0000 N   0  3
   17.4509    6.9358    0.0000 C   0  0
   16.7399    5.7043    0.0000 C   0  0
   17.4509    6.1148    0.0000 C   0  0
   13.8587    7.2405    0.0000 P   0  0
   13.4965    6.6128    0.0000 O   0  5
   13.8587    7.9890    0.0000 O   0  0
   10.2697    5.8220    0.0000 C   0  0
   10.2697    5.0000    0.0000 O   0  0
    9.5589    6.2326    0.0000 C   0  0
    8.8421    5.8218    0.0000 C   0  0
    8.1256    6.2327    0.0000 C   0  0
    7.4091    5.8218    0.0000 C   0  0
    6.6927    6.2327    0.0000 C   0  0
    5.9762    5.8218    0.0000 C   0  0
    7.8659    7.3632    0.0000 C   0  0
    7.1494    6.9532    0.0000 C   0  0
    6.4329    7.3632    0.0000 C   0  0
    5.7165    6.9532    0.0000 C   0  0
    5.0000    7.3632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011238

> <Synonyms>
LMGP01011238

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011238

> <Canonical_Smiles>
CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC

> <MMDid>
26033

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   11.4252    6.9529    0.0000 C   0  0  2  0  0  0
   10.7144    7.3621    0.0000 C   0  0
   10.0035    6.9529    0.0000 O   0  0
    9.2928    7.3621    0.0000 C   0  0
    9.2928    8.1837    0.0000 O   0  0
   11.0144    6.2421    0.0000 O   0  0
    8.5820    6.9529    0.0000 C   0  0
   12.1362    7.3634    0.0000 C   0  0
   12.8471    6.9529    0.0000 O   0  0
   14.6071    6.9358    0.0000 O   0  0
   15.3180    6.5253    0.0000 C   0  0
   16.0290    6.9358    0.0000 C   0  0
   16.7399    6.5253    0.0000 N   0  3
   17.4509    6.9358    0.0000 C   0  0
   16.7399    5.7043    0.0000 C   0  0
   17.4509    6.1148    0.0000 C   0  0
   13.8587    7.2405    0.0000 P   0  0
   13.4965    6.6128    0.0000 O   0  5
   13.8587    7.9890    0.0000 O   0  0
   10.2697    5.8220    0.0000 C   0  0
   10.2697    5.0000    0.0000 O   0  0
    9.5589    6.2326    0.0000 C   0  0
    8.8421    5.8218    0.0000 C   0  0
    8.1256    6.2327    0.0000 C   0  0
    7.4091    5.8218    0.0000 C   0  0
    6.6927    6.2327    0.0000 C   0  0
    5.9762    5.8218    0.0000 C   0  0
    7.8659    7.3632    0.0000 C   0  0
    7.1494    6.9532    0.0000 C   0  0
    6.4329    7.3632    0.0000 C   0  0
    5.7165    6.9532    0.0000 C   0  0
    5.0000    7.3632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011239

> <Synonyms>
LMGP01011239

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011239

> <Canonical_Smiles>
CCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC

> <MMDid>
26034

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   11.4252    6.9529    0.0000 C   0  0
   10.7144    7.3621    0.0000 C   0  0
   10.0035    6.9529    0.0000 O   0  0
    9.2928    7.3621    0.0000 C   0  0
    9.2928    8.1837    0.0000 O   0  0
   11.0144    6.2421    0.0000 O   0  0
    8.5820    6.9529    0.0000 C   0  0
   12.1362    7.3634    0.0000 C   0  0
   12.8471    6.9529    0.0000 O   0  0
   14.6071    6.9358    0.0000 O   0  0
   15.3180    6.5253    0.0000 C   0  0
   16.0290    6.9358    0.0000 C   0  0
   16.7399    6.5253    0.0000 N   0  3
   17.4509    6.9358    0.0000 C   0  0
   16.7399    5.7043    0.0000 C   0  0
   17.4509    6.1148    0.0000 C   0  0
   13.8587    7.2405    0.0000 P   0  0
   13.4965    6.6128    0.0000 O   0  5
   13.8587    7.9890    0.0000 O   0  0
   10.2697    5.8220    0.0000 C   0  0
   10.2697    5.0000    0.0000 O   0  0
    9.5589    6.2326    0.0000 C   0  0
    8.8421    5.8218    0.0000 C   0  0
    8.1256    6.2327    0.0000 C   0  0
    7.4091    5.8218    0.0000 C   0  0
    6.6927    6.2327    0.0000 C   0  0
    5.9762    5.8218    0.0000 C   0  0
    7.8659    7.3632    0.0000 C   0  0
    7.1494    6.9532    0.0000 C   0  0
    6.4329    7.3632    0.0000 C   0  0
    5.7165    6.9532    0.0000 C   0  0
    5.0000    7.3632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011240

> <Synonyms>
LMGP01011240

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011240

> <Canonical_Smiles>
CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC

> <MMDid>
26035

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   11.4249    6.9528    0.0000 C   0  0
   10.7141    7.3620    0.0000 C   0  0
   10.0032    6.9528    0.0000 O   0  0
    9.2925    7.3620    0.0000 C   0  0
    9.2925    8.1836    0.0000 O   0  0
   11.0141    6.2420    0.0000 O   0  0
    8.5817    6.9528    0.0000 C   0  0
   12.1359    7.3633    0.0000 C   0  0
   12.8468    6.9528    0.0000 O   0  0
   14.6066    6.9357    0.0000 O   0  0
   15.3174    6.5252    0.0000 C   0  0
   16.0284    6.9357    0.0000 C   0  0
   16.7392    6.5252    0.0000 N   0  3
   17.4502    6.9357    0.0000 C   0  0
   16.7392    5.7043    0.0000 C   0  0
   17.4502    6.1148    0.0000 C   0  0
   13.8582    7.2404    0.0000 P   0  0
   13.4961    6.6127    0.0000 O   0  5
   13.8582    7.9889    0.0000 O   0  0
   10.2695    5.8219    0.0000 C   0  0
   10.2695    5.0000    0.0000 O   0  0
    9.5587    6.2326    0.0000 C   0  0
    8.8418    5.8217    0.0000 C   0  0
    8.1255    6.2327    0.0000 C   0  0
    7.4090    5.8217    0.0000 C   0  0
    6.6926    6.2327    0.0000 C   0  0
    5.9762    5.8217    0.0000 C   0  0
    5.2597    6.2327    0.0000 C   0  0
    7.8658    7.3631    0.0000 C   0  0
    7.1493    6.9531    0.0000 C   0  0
    6.4329    7.3631    0.0000 C   0  0
    5.7164    6.9531    0.0000 C   0  0
    5.0000    7.3631    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011241

> <Synonyms>
LMGP01011241

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011241

> <Canonical_Smiles>
CCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26036

> <Molecular_Formula>
C23H46NO8P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.296106

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   17.6099    6.9523    0.0000 C   0  0
   16.8993    7.3614    0.0000 C   0  0
   16.1885    6.9523    0.0000 O   0  0
   15.4781    7.3614    0.0000 C   0  0
   15.4781    8.1828    0.0000 O   0  0
   17.1992    6.2417    0.0000 O   0  0
   14.7676    6.9523    0.0000 C   0  0
   18.3207    7.3627    0.0000 C   0  0
   19.0314    6.9523    0.0000 O   0  0
   20.7908    6.9352    0.0000 O   0  0
   21.5015    6.5248    0.0000 C   0  0
   22.2123    6.9352    0.0000 C   0  0
   22.9229    6.5248    0.0000 N   0  3
   23.6337    6.9352    0.0000 C   0  0
   22.9229    5.7041    0.0000 C   0  0
   23.6337    6.1145    0.0000 C   0  0
   20.0426    7.2398    0.0000 P   0  0
   19.6806    6.6123    0.0000 O   0  5
   20.0426    7.9881    0.0000 O   0  0
   16.4548    5.8217    0.0000 C   0  0
   16.4548    5.0000    0.0000 O   0  0
   15.7442    6.2323    0.0000 C   0  0
   15.0276    5.8215    0.0000 C   0  0
   14.3113    6.2324    0.0000 C   0  0
   13.5951    5.8215    0.0000 C   0  0
   12.8788    6.2324    0.0000 C   0  0
   12.1625    5.8215    0.0000 C   0  0
   11.4463    6.2324    0.0000 C   0  0
   10.7300    5.8215    0.0000 C   0  0
   10.0138    6.2324    0.0000 C   0  0
    9.2975    5.8215    0.0000 C   0  0
    8.5812    6.2324    0.0000 C   0  0
    7.8651    5.8215    0.0000 C   0  0
    7.1488    6.2324    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0517    7.3625    0.0000 C   0  0
   13.3354    6.9526    0.0000 C   0  0
   12.6192    7.3625    0.0000 C   0  0
   11.9029    6.9526    0.0000 C   0  0
   11.1866    7.3625    0.0000 C   0  0
   10.4704    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011242

> <Synonyms>
LMGP01011242

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011242

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26037

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   18.3263    6.9523    0.0000 C   0  0  1  0  0  0
   17.6157    7.3613    0.0000 C   0  0
   16.9050    6.9523    0.0000 O   0  0
   16.1945    7.3613    0.0000 C   0  0
   16.1945    8.1828    0.0000 O   0  0
   17.9156    6.2417    0.0000 O   0  0
   15.4839    6.9523    0.0000 C   0  0
   19.0371    7.3626    0.0000 C   0  0
   19.7478    6.9523    0.0000 O   0  0
   21.5073    6.9352    0.0000 O   0  0
   22.2180    6.5248    0.0000 C   0  0
   22.9287    6.9352    0.0000 C   0  0
   23.6394    6.5248    0.0000 N   0  3
   24.3502    6.9352    0.0000 C   0  0
   23.6394    5.7041    0.0000 C   0  0
   24.3502    6.1145    0.0000 C   0  0
   20.7591    7.2398    0.0000 P   0  0
   20.3970    6.6123    0.0000 O   0  5
   20.7591    7.9881    0.0000 O   0  0
   17.1712    5.8217    0.0000 C   0  0
   17.1712    5.0000    0.0000 O   0  0
   16.4606    6.2322    0.0000 C   0  0
   15.7439    5.8215    0.0000 C   0  0
   15.0277    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5951    6.2323    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1626    6.2323    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7301    6.2323    0.0000 C   0  0
   10.0139    5.8215    0.0000 C   0  0
    9.2976    6.2323    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8650    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7681    7.3624    0.0000 C   0  0
   14.0517    6.9526    0.0000 C   0  0
   13.3355    7.3624    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9030    7.3624    0.0000 C   0  0
   11.1867    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011243

> <Synonyms>
LMGP01011243

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011243

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26038

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0  1  0  0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011244

> <Synonyms>
LMGP01011244

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011244

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26039

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011245

> <Synonyms>
LMGP01011245

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011245

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26040

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011246

> <Synonyms>
LMGP01011246

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011246

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26041

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   12.1421    6.9530    0.0000 C   0  0
   11.4313    7.3622    0.0000 C   0  0
   10.7203    6.9530    0.0000 O   0  0
   10.0095    7.3622    0.0000 C   0  0
   10.0095    8.1839    0.0000 O   0  0
   11.7312    6.2422    0.0000 O   0  0
    9.2987    6.9530    0.0000 C   0  0
   12.8532    7.3635    0.0000 C   0  0
   13.5641    6.9530    0.0000 O   0  0
   15.3241    6.9359    0.0000 O   0  0
   16.0352    6.5254    0.0000 C   0  0
   16.7462    6.9359    0.0000 C   0  0
   17.4572    6.5254    0.0000 N   0  3
   18.1682    6.9359    0.0000 C   0  0
   17.4572    5.7044    0.0000 C   0  0
   18.1682    6.1149    0.0000 C   0  0
   14.5757    7.2406    0.0000 P   0  0
   14.2135    6.6128    0.0000 O   0  5
   14.5757    7.9891    0.0000 O   0  0
   10.9866    5.8220    0.0000 C   0  0
   10.9866    5.0000    0.0000 O   0  0
   10.2757    6.2327    0.0000 C   0  0
    9.5588    5.8218    0.0000 C   0  0
    8.8423    6.2328    0.0000 C   0  0
    8.1258    5.8218    0.0000 C   0  0
    8.5826    7.3633    0.0000 C   0  0
    7.8660    6.9533    0.0000 C   0  0
    7.1495    7.3633    0.0000 C   0  0
    6.4330    6.9533    0.0000 C   0  0
    5.7165    7.3633    0.0000 C   0  0
    5.0000    6.9533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011247

> <Synonyms>
LMGP01011247

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011247

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
26042

> <Molecular_Formula>
C21H42NO8P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.264806

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   12.1419    6.9529    0.0000 C   0  0  1  0  0  0
   11.4310    7.3621    0.0000 C   0  0
   10.7200    6.9529    0.0000 O   0  0
   10.0093    7.3621    0.0000 C   0  0
   10.0093    8.1838    0.0000 O   0  0
   11.7310    6.2421    0.0000 O   0  0
    9.2985    6.9529    0.0000 C   0  0
   12.8529    7.3634    0.0000 C   0  0
   13.5638    6.9529    0.0000 O   0  0
   15.3237    6.9358    0.0000 O   0  0
   16.0345    6.5253    0.0000 C   0  0
   16.7456    6.9358    0.0000 C   0  0
   17.4565    6.5253    0.0000 N   0  3
   18.1675    6.9358    0.0000 C   0  0
   17.4565    5.7043    0.0000 C   0  0
   18.1675    6.1148    0.0000 C   0  0
   14.5753    7.2405    0.0000 P   0  0
   14.2132    6.6128    0.0000 O   0  5
   14.5753    7.9890    0.0000 O   0  0
   10.9863    5.8220    0.0000 C   0  0
   10.9863    5.0000    0.0000 O   0  0
   10.2755    6.2327    0.0000 C   0  0
    9.5586    5.8218    0.0000 C   0  0
    8.8421    6.2328    0.0000 C   0  0
    8.1257    5.8218    0.0000 C   0  0
    7.4092    6.2328    0.0000 C   0  0
    8.5824    7.3632    0.0000 C   0  0
    7.8659    6.9532    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4330    6.9532    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011248

> <Synonyms>
LMGP01011248

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011248

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26043

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   12.1419    6.9529    0.0000 C   0  0
   11.4310    7.3621    0.0000 C   0  0
   10.7200    6.9529    0.0000 O   0  0
   10.0093    7.3621    0.0000 C   0  0
   10.0093    8.1838    0.0000 O   0  0
   11.7310    6.2421    0.0000 O   0  0
    9.2985    6.9529    0.0000 C   0  0
   12.8529    7.3634    0.0000 C   0  0
   13.5638    6.9529    0.0000 O   0  0
   15.3237    6.9358    0.0000 O   0  0
   16.0345    6.5253    0.0000 C   0  0
   16.7456    6.9358    0.0000 C   0  0
   17.4565    6.5253    0.0000 N   0  3
   18.1675    6.9358    0.0000 C   0  0
   17.4565    5.7043    0.0000 C   0  0
   18.1675    6.1148    0.0000 C   0  0
   14.5753    7.2405    0.0000 P   0  0
   14.2132    6.6128    0.0000 O   0  5
   14.5753    7.9890    0.0000 O   0  0
   10.9863    5.8220    0.0000 C   0  0
   10.9863    5.0000    0.0000 O   0  0
   10.2755    6.2327    0.0000 C   0  0
    9.5586    5.8218    0.0000 C   0  0
    8.8421    6.2328    0.0000 C   0  0
    8.1257    5.8218    0.0000 C   0  0
    7.4092    6.2328    0.0000 C   0  0
    8.5824    7.3632    0.0000 C   0  0
    7.8659    6.9532    0.0000 C   0  0
    7.1495    7.3632    0.0000 C   0  0
    6.4330    6.9532    0.0000 C   0  0
    5.7165    7.3632    0.0000 C   0  0
    5.0000    6.9532    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011249

> <Synonyms>
LMGP01011249

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011249

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26044

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   12.1416    6.9528    0.0000 C   0  0
   11.4308    7.3620    0.0000 C   0  0
   10.7198    6.9528    0.0000 O   0  0
   10.0091    7.3620    0.0000 C   0  0
   10.0091    8.1837    0.0000 O   0  0
   11.7307    6.2421    0.0000 O   0  0
    9.2983    6.9528    0.0000 C   0  0
   12.8526    7.3633    0.0000 C   0  0
   13.5635    6.9528    0.0000 O   0  0
   15.3233    6.9357    0.0000 O   0  0
   16.0341    6.5253    0.0000 C   0  0
   16.7451    6.9357    0.0000 C   0  0
   17.4560    6.5253    0.0000 N   0  3
   18.1670    6.9357    0.0000 C   0  0
   17.4560    5.7043    0.0000 C   0  0
   18.1670    6.1148    0.0000 C   0  0
   14.5749    7.2404    0.0000 P   0  0
   14.2128    6.6127    0.0000 O   0  5
   14.5749    7.9889    0.0000 O   0  0
   10.9861    5.8219    0.0000 C   0  0
   10.9861    5.0000    0.0000 O   0  0
   10.2753    6.2326    0.0000 C   0  0
    9.5585    5.8217    0.0000 C   0  0
    8.8420    6.2327    0.0000 C   0  0
    8.1255    5.8217    0.0000 C   0  0
    7.4091    6.2327    0.0000 C   0  0
    6.6926    5.8217    0.0000 C   0  0
    8.5823    7.3631    0.0000 C   0  0
    7.8658    6.9531    0.0000 C   0  0
    7.1494    7.3631    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7165    7.3631    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011250

> <Synonyms>
LMGP01011250

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011250

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC

> <MMDid>
26045

> <Molecular_Formula>
C23H46NO8P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.296106

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   12.1413    6.9528    0.0000 C   0  0  1  0  0  0
   11.4306    7.3619    0.0000 C   0  0
   10.7196    6.9528    0.0000 O   0  0
   10.0090    7.3619    0.0000 C   0  0
   10.0090    8.1836    0.0000 O   0  0
   11.7305    6.2420    0.0000 O   0  0
    9.2982    6.9528    0.0000 C   0  0
   12.8523    7.3632    0.0000 C   0  0
   13.5632    6.9528    0.0000 O   0  0
   15.3230    6.9357    0.0000 O   0  0
   16.0339    6.5252    0.0000 C   0  0
   16.7448    6.9357    0.0000 C   0  0
   17.4557    6.5252    0.0000 N   0  3
   18.1667    6.9357    0.0000 C   0  0
   17.4557    5.7043    0.0000 C   0  0
   18.1667    6.1148    0.0000 C   0  0
   14.5746    7.2403    0.0000 P   0  0
   14.2125    6.6127    0.0000 O   0  5
   14.5746    7.9888    0.0000 O   0  0
   10.9859    5.8219    0.0000 C   0  0
   10.9859    5.0000    0.0000 O   0  0
   10.2751    6.2326    0.0000 C   0  0
    9.5583    5.8217    0.0000 C   0  0
    8.8419    6.2327    0.0000 C   0  0
    8.1254    5.8217    0.0000 C   0  0
    7.4090    6.2327    0.0000 C   0  0
    6.6926    5.8217    0.0000 C   0  0
    5.9761    6.2327    0.0000 C   0  0
    8.5822    7.3630    0.0000 C   0  0
    7.8657    6.9531    0.0000 C   0  0
    7.1493    7.3630    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011251

> <Synonyms>
LMGP01011251

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011251

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC

> <MMDid>
26046

> <Molecular_Formula>
C24H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.311756

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   12.1413    6.9528    0.0000 C   0  0  2  0  0  0
   11.4306    7.3619    0.0000 C   0  0
   10.7196    6.9528    0.0000 O   0  0
   10.0090    7.3619    0.0000 C   0  0
   10.0090    8.1836    0.0000 O   0  0
   11.7305    6.2420    0.0000 O   0  0
    9.2982    6.9528    0.0000 C   0  0
   12.8523    7.3632    0.0000 C   0  0
   13.5632    6.9528    0.0000 O   0  0
   15.3230    6.9357    0.0000 O   0  0
   16.0339    6.5252    0.0000 C   0  0
   16.7448    6.9357    0.0000 C   0  0
   17.4557    6.5252    0.0000 N   0  3
   18.1667    6.9357    0.0000 C   0  0
   17.4557    5.7043    0.0000 C   0  0
   18.1667    6.1148    0.0000 C   0  0
   14.5746    7.2403    0.0000 P   0  0
   14.2125    6.6127    0.0000 O   0  5
   14.5746    7.9888    0.0000 O   0  0
   10.9859    5.8219    0.0000 C   0  0
   10.9859    5.0000    0.0000 O   0  0
   10.2751    6.2326    0.0000 C   0  0
    9.5583    5.8217    0.0000 C   0  0
    8.8419    6.2327    0.0000 C   0  0
    8.1254    5.8217    0.0000 C   0  0
    7.4090    6.2327    0.0000 C   0  0
    6.6926    5.8217    0.0000 C   0  0
    5.9761    6.2327    0.0000 C   0  0
    8.5822    7.3630    0.0000 C   0  0
    7.8657    6.9531    0.0000 C   0  0
    7.1493    7.3630    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011252

> <Synonyms>
LMGP01011252

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011252

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC

> <MMDid>
26047

> <Molecular_Formula>
C24H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.311756

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   12.1413    6.9528    0.0000 C   0  0
   11.4306    7.3619    0.0000 C   0  0
   10.7196    6.9528    0.0000 O   0  0
   10.0090    7.3619    0.0000 C   0  0
   10.0090    8.1836    0.0000 O   0  0
   11.7305    6.2420    0.0000 O   0  0
    9.2982    6.9528    0.0000 C   0  0
   12.8523    7.3632    0.0000 C   0  0
   13.5632    6.9528    0.0000 O   0  0
   15.3230    6.9357    0.0000 O   0  0
   16.0339    6.5252    0.0000 C   0  0
   16.7448    6.9357    0.0000 C   0  0
   17.4557    6.5252    0.0000 N   0  3
   18.1667    6.9357    0.0000 C   0  0
   17.4557    5.7043    0.0000 C   0  0
   18.1667    6.1148    0.0000 C   0  0
   14.5746    7.2403    0.0000 P   0  0
   14.2125    6.6127    0.0000 O   0  5
   14.5746    7.9888    0.0000 O   0  0
   10.9859    5.8219    0.0000 C   0  0
   10.9859    5.0000    0.0000 O   0  0
   10.2751    6.2326    0.0000 C   0  0
    9.5583    5.8217    0.0000 C   0  0
    8.8419    6.2327    0.0000 C   0  0
    8.1254    5.8217    0.0000 C   0  0
    7.4090    6.2327    0.0000 C   0  0
    6.6926    5.8217    0.0000 C   0  0
    5.9761    6.2327    0.0000 C   0  0
    8.5822    7.3630    0.0000 C   0  0
    7.8657    6.9531    0.0000 C   0  0
    7.1493    7.3630    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011253

> <Synonyms>
LMGP01011253

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011253

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC

> <MMDid>
26048

> <Molecular_Formula>
C24H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.311756

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   12.1413    6.9528    0.0000 C   0  0  1  0  0  0
   11.4306    7.3619    0.0000 C   0  0
   10.7196    6.9528    0.0000 O   0  0
   10.0090    7.3619    0.0000 C   0  0
   10.0090    8.1836    0.0000 O   0  0
   11.7305    6.2420    0.0000 O   0  0
    9.2982    6.9528    0.0000 C   0  0
   12.8523    7.3632    0.0000 C   0  0
   13.5632    6.9528    0.0000 O   0  0
   15.3230    6.9357    0.0000 O   0  0
   16.0339    6.5252    0.0000 C   0  0
   16.7448    6.9357    0.0000 C   0  0
   17.4557    6.5252    0.0000 N   0  3
   18.1667    6.9357    0.0000 C   0  0
   17.4557    5.7043    0.0000 C   0  0
   18.1667    6.1148    0.0000 C   0  0
   14.5746    7.2403    0.0000 P   0  0
   14.2125    6.6127    0.0000 O   0  5
   14.5746    7.9888    0.0000 O   0  0
   10.9859    5.8219    0.0000 C   0  0
   10.9859    5.0000    0.0000 O   0  0
   10.2751    6.2326    0.0000 C   0  0
    9.5583    5.8217    0.0000 C   0  0
    8.8419    6.2327    0.0000 C   0  0
    8.1254    5.8217    0.0000 C   0  0
    7.4090    6.2327    0.0000 C   0  0
    6.6926    5.8217    0.0000 C   0  0
    5.9761    6.2327    0.0000 C   0  0
    8.5822    7.3630    0.0000 C   0  0
    7.8657    6.9531    0.0000 C   0  0
    7.1493    7.3630    0.0000 C   0  0
    6.4329    6.9531    0.0000 C   0  0
    5.7164    7.3630    0.0000 C   0  0
    5.0000    6.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011254

> <Synonyms>
LMGP01011254

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011254

> <Canonical_Smiles>
CCC\C=C\C=C\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCC

> <MMDid>
26049

> <Molecular_Formula>
C24H40NO8P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.249156

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   12.8570    6.9526    0.0000 C   0  0
   12.1463    7.3618    0.0000 C   0  0
   11.4355    6.9526    0.0000 O   0  0
   10.7249    7.3618    0.0000 C   0  0
   10.7249    8.1832    0.0000 O   0  0
   12.4462    6.2419    0.0000 O   0  0
   10.0142    6.9526    0.0000 C   0  0
   13.5679    7.3631    0.0000 C   0  0
   14.2787    6.9526    0.0000 O   0  0
   16.0384    6.9355    0.0000 O   0  0
   16.7492    6.5251    0.0000 C   0  0
   17.4600    6.9355    0.0000 C   0  0
   18.1708    6.5251    0.0000 N   0  3
   18.8817    6.9355    0.0000 C   0  0
   18.1708    5.7042    0.0000 C   0  0
   18.8817    6.1147    0.0000 C   0  0
   15.2901    7.2402    0.0000 P   0  0
   14.9280    6.6126    0.0000 O   0  5
   15.2901    7.9885    0.0000 O   0  0
   11.7017    5.8218    0.0000 C   0  0
   11.7017    5.0000    0.0000 O   0  0
   10.9910    6.2325    0.0000 C   0  0
   10.2742    5.8216    0.0000 C   0  0
    9.5579    6.2326    0.0000 C   0  0
    8.8415    5.8216    0.0000 C   0  0
    8.1251    6.2326    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
    6.6924    6.2326    0.0000 C   0  0
    5.9761    5.8216    0.0000 C   0  0
    5.2597    6.2326    0.0000 C   0  0
    9.2982    7.3629    0.0000 C   0  0
    8.5818    6.9529    0.0000 C   0  0
    7.8654    7.3629    0.0000 C   0  0
    7.1491    6.9529    0.0000 C   0  0
    6.4328    7.3629    0.0000 C   0  0
    5.7164    6.9529    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011255

> <Synonyms>
LMGP01011255

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011255

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26050

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   13.3137    6.9526    0.0000 C   0  0
   12.6030    7.3617    0.0000 C   0  0
   11.8921    6.9526    0.0000 O   0  0
   11.1815    7.3617    0.0000 C   0  0
   11.1815    8.1832    0.0000 O   0  0
   12.9028    6.2419    0.0000 O   0  0
   10.4708    6.9526    0.0000 C   0  0
   14.0246    7.3630    0.0000 C   0  0
   14.7354    6.9526    0.0000 O   0  0
   16.4951    6.9355    0.0000 O   0  0
   17.2059    6.5250    0.0000 C   0  0
   17.9168    6.9355    0.0000 C   0  0
   18.6276    6.5250    0.0000 N   0  3
   19.3384    6.9355    0.0000 C   0  0
   18.6276    5.7042    0.0000 C   0  0
   19.3384    6.1146    0.0000 C   0  0
   15.7468    7.2401    0.0000 P   0  0
   15.3847    6.6125    0.0000 O   0  5
   15.7468    7.9885    0.0000 O   0  0
   12.1583    5.8218    0.0000 C   0  0
   12.1583    5.0000    0.0000 O   0  0
   11.4476    6.2324    0.0000 C   0  0
   10.7309    5.8216    0.0000 C   0  0
   10.0145    6.2325    0.0000 C   0  0
    9.2982    5.8216    0.0000 C   0  0
    8.5818    6.2325    0.0000 C   0  0
    7.8654    5.8216    0.0000 C   0  0
    7.1491    6.2325    0.0000 C   0  0
    6.4327    5.8216    0.0000 C   0  0
    5.7164    6.2325    0.0000 C   0  0
    5.0000    5.8216    0.0000 C   0  0
    9.7548    7.3628    0.0000 C   0  0
    9.0385    6.9529    0.0000 C   0  0
    8.3221    7.3628    0.0000 C   0  0
    7.6058    6.9529    0.0000 C   0  0
    6.8894    7.3628    0.0000 C   0  0
    6.1730    6.9529    0.0000 C   0  0
    5.4567    7.3628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011256

> <Synonyms>
LMGP01011256

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011256

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26051

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   14.0299    6.9525    0.0000 C   0  0
   13.3191    7.3616    0.0000 C   0  0
   12.6082    6.9525    0.0000 O   0  0
   11.8977    7.3616    0.0000 C   0  0
   11.8977    8.1831    0.0000 O   0  0
   13.6190    6.2419    0.0000 O   0  0
   11.1870    6.9525    0.0000 C   0  0
   14.7407    7.3629    0.0000 C   0  0
   15.4515    6.9525    0.0000 O   0  0
   17.2111    6.9354    0.0000 O   0  0
   17.9219    6.5250    0.0000 C   0  0
   18.6328    6.9354    0.0000 C   0  0
   19.3435    6.5250    0.0000 N   0  3
   20.0544    6.9354    0.0000 C   0  0
   19.3435    5.7042    0.0000 C   0  0
   20.0544    6.1146    0.0000 C   0  0
   16.4628    7.2401    0.0000 P   0  0
   16.1008    6.6125    0.0000 O   0  5
   16.4628    7.9884    0.0000 O   0  0
   12.8745    5.8218    0.0000 C   0  0
   12.8745    5.0000    0.0000 O   0  0
   12.1638    6.2324    0.0000 C   0  0
   11.4471    5.8216    0.0000 C   0  0
   10.7307    6.2325    0.0000 C   0  0
   10.0144    5.8216    0.0000 C   0  0
    9.2980    6.2325    0.0000 C   0  0
    8.5817    5.8216    0.0000 C   0  0
    7.8654    6.2325    0.0000 C   0  0
    7.1490    5.8216    0.0000 C   0  0
    6.4327    6.2325    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2325    0.0000 C   0  0
   10.4711    7.3627    0.0000 C   0  0
    9.7547    6.9528    0.0000 C   0  0
    9.0384    7.3627    0.0000 C   0  0
    8.3220    6.9528    0.0000 C   0  0
    7.6057    7.3627    0.0000 C   0  0
    6.8893    6.9528    0.0000 C   0  0
    6.1730    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011257

> <Synonyms>
LMGP01011257

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011257

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26052

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   14.7458    6.9525    0.0000 C   0  0
   14.0351    7.3616    0.0000 C   0  0
   13.3243    6.9525    0.0000 O   0  0
   12.6137    7.3616    0.0000 C   0  0
   12.6137    8.1831    0.0000 O   0  0
   14.3350    6.2418    0.0000 O   0  0
   11.9031    6.9525    0.0000 C   0  0
   15.4566    7.3629    0.0000 C   0  0
   16.1674    6.9525    0.0000 O   0  0
   17.9269    6.9354    0.0000 O   0  0
   18.6376    6.5250    0.0000 C   0  0
   19.3484    6.9354    0.0000 C   0  0
   20.0592    6.5250    0.0000 N   0  3
   20.7701    6.9354    0.0000 C   0  0
   20.0592    5.7042    0.0000 C   0  0
   20.7701    6.1146    0.0000 C   0  0
   17.1787    7.2400    0.0000 P   0  0
   16.8166    6.6124    0.0000 O   0  5
   17.1787    7.9884    0.0000 O   0  0
   13.5905    5.8218    0.0000 C   0  0
   13.5905    5.0000    0.0000 O   0  0
   12.8799    6.2324    0.0000 C   0  0
   12.1631    5.8216    0.0000 C   0  0
   11.4468    6.2325    0.0000 C   0  0
   10.7305    5.8216    0.0000 C   0  0
   10.0142    6.2325    0.0000 C   0  0
    9.2979    5.8216    0.0000 C   0  0
    8.5816    6.2325    0.0000 C   0  0
    7.8653    5.8216    0.0000 C   0  0
    7.1490    6.2325    0.0000 C   0  0
    6.4326    5.8216    0.0000 C   0  0
    5.7163    6.2325    0.0000 C   0  0
    5.0000    5.8216    0.0000 C   0  0
   11.1871    7.3627    0.0000 C   0  0
   10.4708    6.9528    0.0000 C   0  0
    9.7545    7.3627    0.0000 C   0  0
    9.0383    6.9528    0.0000 C   0  0
    8.3219    7.3627    0.0000 C   0  0
    7.6056    6.9528    0.0000 C   0  0
    6.8893    7.3627    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011258

> <Synonyms>
LMGP01011258

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011258

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26053

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.4621    6.9524    0.0000 C   0  0
   14.7514    7.3615    0.0000 C   0  0
   14.0406    6.9524    0.0000 O   0  0
   13.3300    7.3615    0.0000 C   0  0
   13.3300    8.1830    0.0000 O   0  0
   15.0514    6.2418    0.0000 O   0  0
   12.6194    6.9524    0.0000 C   0  0
   16.1730    7.3628    0.0000 C   0  0
   16.8837    6.9524    0.0000 O   0  0
   18.6432    6.9353    0.0000 O   0  0
   19.3540    6.5249    0.0000 C   0  0
   20.0648    6.9353    0.0000 C   0  0
   20.7755    6.5249    0.0000 N   0  3
   21.4865    6.9353    0.0000 C   0  0
   20.7755    5.7042    0.0000 C   0  0
   21.4865    6.1146    0.0000 C   0  0
   17.8950    7.2399    0.0000 P   0  0
   17.5330    6.6124    0.0000 O   0  5
   17.8950    7.9883    0.0000 O   0  0
   14.3068    5.8218    0.0000 C   0  0
   14.3068    5.0000    0.0000 O   0  0
   13.5962    6.2323    0.0000 C   0  0
   12.8795    5.8216    0.0000 C   0  0
   12.1632    6.2324    0.0000 C   0  0
   11.4469    5.8216    0.0000 C   0  0
   10.7305    6.2324    0.0000 C   0  0
   10.0142    5.8216    0.0000 C   0  0
    9.2979    6.2324    0.0000 C   0  0
    8.5816    5.8216    0.0000 C   0  0
    7.8652    6.2324    0.0000 C   0  0
    7.1489    5.8216    0.0000 C   0  0
    6.4326    6.2324    0.0000 C   0  0
    5.7163    5.8216    0.0000 C   0  0
    5.0000    6.2324    0.0000 C   0  0
   11.9035    7.3626    0.0000 C   0  0
   11.1872    6.9527    0.0000 C   0  0
   10.4709    7.3626    0.0000 C   0  0
    9.7546    6.9527    0.0000 C   0  0
    9.0383    7.3626    0.0000 C   0  0
    8.3220    6.9527    0.0000 C   0  0
    7.6056    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011259

> <Synonyms>
LMGP01011259

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011259

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26054

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   16.1779    6.9524    0.0000 C   0  0
   15.4673    7.3615    0.0000 C   0  0
   14.7565    6.9524    0.0000 O   0  0
   14.0459    7.3615    0.0000 C   0  0
   14.0459    8.1829    0.0000 O   0  0
   15.7671    6.2418    0.0000 O   0  0
   13.3353    6.9524    0.0000 C   0  0
   16.8887    7.3628    0.0000 C   0  0
   17.5994    6.9524    0.0000 O   0  0
   19.3589    6.9353    0.0000 O   0  0
   20.0696    6.5249    0.0000 C   0  0
   20.7805    6.9353    0.0000 C   0  0
   21.4912    6.5249    0.0000 N   0  3
   22.2020    6.9353    0.0000 C   0  0
   21.4912    5.7042    0.0000 C   0  0
   22.2020    6.1145    0.0000 C   0  0
   18.6107    7.2399    0.0000 P   0  0
   18.2487    6.6123    0.0000 O   0  5
   18.6107    7.9882    0.0000 O   0  0
   15.0227    5.8217    0.0000 C   0  0
   15.0227    5.0000    0.0000 O   0  0
   14.3121    6.2323    0.0000 C   0  0
   13.5954    5.8215    0.0000 C   0  0
   12.8791    6.2324    0.0000 C   0  0
   12.1628    5.8215    0.0000 C   0  0
   11.4466    6.2324    0.0000 C   0  0
   10.7303    5.8215    0.0000 C   0  0
   10.0140    6.2324    0.0000 C   0  0
    9.2977    5.8215    0.0000 C   0  0
    8.5814    6.2324    0.0000 C   0  0
    7.8652    5.8215    0.0000 C   0  0
    7.1489    6.2324    0.0000 C   0  0
    6.4326    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   12.6194    7.3626    0.0000 C   0  0
   11.9032    6.9527    0.0000 C   0  0
   11.1870    7.3626    0.0000 C   0  0
   10.4707    6.9527    0.0000 C   0  0
    9.7544    7.3626    0.0000 C   0  0
    9.0381    6.9527    0.0000 C   0  0
    8.3218    7.3626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011260

> <Synonyms>
LMGP01011260

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011260

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26055

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   17.6099    6.9523    0.0000 C   0  0
   16.8993    7.3614    0.0000 C   0  0
   16.1885    6.9523    0.0000 O   0  0
   15.4780    7.3614    0.0000 C   0  0
   15.4780    8.1827    0.0000 O   0  0
   17.1991    6.2417    0.0000 O   0  0
   14.7674    6.9523    0.0000 C   0  0
   18.3206    7.3627    0.0000 C   0  0
   19.0313    6.9523    0.0000 O   0  0
   20.7906    6.9352    0.0000 O   0  0
   21.5013    6.5248    0.0000 C   0  0
   22.2121    6.9352    0.0000 C   0  0
   22.9228    6.5248    0.0000 N   0  3
   23.6336    6.9352    0.0000 C   0  0
   22.9228    5.7041    0.0000 C   0  0
   23.6336    6.1145    0.0000 C   0  0
   20.0424    7.2398    0.0000 P   0  0
   19.6804    6.6123    0.0000 O   0  5
   20.0424    7.9880    0.0000 O   0  0
   16.4547    5.8217    0.0000 C   0  0
   16.4547    5.0000    0.0000 O   0  0
   15.7441    6.2323    0.0000 C   0  0
   15.0274    5.8215    0.0000 C   0  0
   14.3112    6.2324    0.0000 C   0  0
   13.5950    5.8215    0.0000 C   0  0
   12.8788    6.2324    0.0000 C   0  0
   12.1625    5.8215    0.0000 C   0  0
   11.4462    6.2324    0.0000 C   0  0
   10.7300    5.8215    0.0000 C   0  0
   10.0137    6.2324    0.0000 C   0  0
    9.2975    5.8215    0.0000 C   0  0
    8.5812    6.2324    0.0000 C   0  0
    7.8650    5.8215    0.0000 C   0  0
    7.1488    6.2324    0.0000 C   0  0
    6.4325    5.8215    0.0000 C   0  0
    5.7163    6.2324    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   14.0515    7.3625    0.0000 C   0  0
   13.3354    6.9526    0.0000 C   0  0
   12.6191    7.3625    0.0000 C   0  0
   11.9029    6.9526    0.0000 C   0  0
   11.1866    7.3625    0.0000 C   0  0
   10.4703    6.9526    0.0000 C   0  0
    9.7541    7.3625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011261

> <Synonyms>
LMGP01011261

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011261

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26056

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   18.3262    6.9523    0.0000 C   0  0  1  0  0  0
   17.6157    7.3613    0.0000 C   0  0
   16.9049    6.9523    0.0000 O   0  0
   16.1944    7.3613    0.0000 C   0  0
   16.1944    8.1827    0.0000 O   0  0
   17.9155    6.2417    0.0000 O   0  0
   15.4837    6.9523    0.0000 C   0  0
   19.0370    7.3626    0.0000 C   0  0
   19.7477    6.9523    0.0000 O   0  0
   21.5071    6.9352    0.0000 O   0  0
   22.2178    6.5248    0.0000 C   0  0
   22.9286    6.9352    0.0000 C   0  0
   23.6393    6.5248    0.0000 N   0  3
   24.3501    6.9352    0.0000 C   0  0
   23.6393    5.7041    0.0000 C   0  0
   24.3501    6.1145    0.0000 C   0  0
   20.7589    7.2398    0.0000 P   0  0
   20.3969    6.6122    0.0000 O   0  5
   20.7589    7.9880    0.0000 O   0  0
   17.1711    5.8217    0.0000 C   0  0
   17.1711    5.0000    0.0000 O   0  0
   16.4605    6.2322    0.0000 C   0  0
   15.7439    5.8215    0.0000 C   0  0
   15.0275    6.2323    0.0000 C   0  0
   14.3113    5.8215    0.0000 C   0  0
   13.5950    6.2323    0.0000 C   0  0
   12.8788    5.8215    0.0000 C   0  0
   12.1626    6.2323    0.0000 C   0  0
   11.4463    5.8215    0.0000 C   0  0
   10.7301    6.2323    0.0000 C   0  0
   10.0138    5.8215    0.0000 C   0  0
    9.2976    6.2323    0.0000 C   0  0
    8.5813    5.8215    0.0000 C   0  0
    7.8650    6.2323    0.0000 C   0  0
    7.1487    5.8215    0.0000 C   0  0
    6.4325    6.2323    0.0000 C   0  0
    5.7162    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7679    7.3624    0.0000 C   0  0
   14.0517    6.9526    0.0000 C   0  0
   13.3354    7.3624    0.0000 C   0  0
   12.6192    6.9526    0.0000 C   0  0
   11.9029    7.3624    0.0000 C   0  0
   11.1867    6.9526    0.0000 C   0  0
   10.4704    7.3624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011262

> <Synonyms>
LMGP01011262

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011262

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26057

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.9961    6.9458    0.0000 C   0  0  1  0  0  0
   18.2879    7.3536    0.0000 C   0  0
   17.5794    6.9458    0.0000 O   0  0
   16.8713    7.3536    0.0000 C   0  0
   16.8713    8.1722    0.0000 O   0  0
   18.5867    6.2376    0.0000 O   0  0
   16.1630    6.9458    0.0000 C   0  0
   19.7045    7.3548    0.0000 C   0  0
   20.4129    6.9458    0.0000 O   0  0
   22.1665    6.9288    0.0000 O   0  0
   22.8748    6.5198    0.0000 C   0  0
   23.5832    6.9288    0.0000 C   0  0
   24.2916    6.5198    0.0000 N   0  3
   25.0000    6.9288    0.0000 C   0  0
   24.2916    5.7018    0.0000 C   0  0
   25.0000    6.1108    0.0000 C   0  0
   21.4207    7.2324    0.0000 P   0  0
   21.0599    6.6069    0.0000 O   0  5
   21.4207    7.9782    0.0000 O   0  0
   17.8447    5.8190    0.0000 C   0  0
   17.8447    5.0000    0.0000 O   0  0
   17.1365    6.2282    0.0000 C   0  0
   16.4222    5.8188    0.0000 C   0  0
   15.7083    6.2283    0.0000 C   0  0
   14.9944    5.8188    0.0000 C   0  0
   14.2806    6.2283    0.0000 C   0  0
   13.5667    5.8188    0.0000 C   0  0
   12.8528    6.2283    0.0000 C   0  0
   12.1389    5.8188    0.0000 C   0  0
   11.4250    6.2283    0.0000 C   0  0
   10.7111    5.8188    0.0000 C   0  0
    9.9972    6.2283    0.0000 C   0  0
    9.2833    5.8188    0.0000 C   0  0
    8.5694    6.2283    0.0000 C   0  0
    7.8556    5.8188    0.0000 C   0  0
    7.1417    6.2283    0.0000 C   0  0
    6.4278    5.8188    0.0000 C   0  0
    5.7139    6.2283    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   15.4496    7.3546    0.0000 C   0  0
   14.7357    6.9461    0.0000 C   0  0
   14.0218    7.3546    0.0000 C   0  0
   13.3079    6.9461    0.0000 C   0  0
   12.5940    7.3546    0.0000 C   0  0
   11.8801    6.9461    0.0000 C   0  0
   11.1662    7.3546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011263

> <Synonyms>
LMGP01011263

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011263

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26058

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7906    0.0000 C   0  0
   16.0286    6.1860    0.0000 C   0  0
   15.3393    5.7906    0.0000 C   0  0
   14.6500    6.1860    0.0000 C   0  0
   13.9607    5.7906    0.0000 C   0  0
   13.2714    6.1860    0.0000 C   0  0
   12.5821    5.7906    0.0000 C   0  0
   11.8929    6.1860    0.0000 C   0  0
   11.2036    5.7906    0.0000 C   0  0
   10.5143    6.1860    0.0000 C   0  0
    9.8250    5.7906    0.0000 C   0  0
    9.1357    6.1860    0.0000 C   0  0
    8.4464    5.7906    0.0000 C   0  0
    7.7571    6.1860    0.0000 C   0  0
    7.0679    5.7906    0.0000 C   0  0
    6.3786    6.1860    0.0000 C   0  0
    5.6893    5.7906    0.0000 C   0  0
    5.0000    6.1860    0.0000 C   0  0
   15.7787    7.2735    0.0000 C   0  0
   15.0894    6.8791    0.0000 C   0  0
   14.4001    7.2735    0.0000 C   0  0
   13.7108    6.8791    0.0000 C   0  0
   13.0216    7.2735    0.0000 C   0  0
   12.3323    6.8791    0.0000 C   0  0
   11.6430    7.2735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011264

> <Synonyms>
LMGP01011264

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011264

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26059

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.3961    6.8162    0.0000 C   0  0  1  0  0  0
   18.7351    7.1967    0.0000 C   0  0
   18.0739    6.8162    0.0000 O   0  0
   17.4129    7.1967    0.0000 C   0  0
   17.4129    7.9609    0.0000 O   0  0
   19.0140    6.1551    0.0000 O   0  0
   16.7519    6.8162    0.0000 C   0  0
   20.0574    7.1979    0.0000 C   0  0
   20.7185    6.8162    0.0000 O   0  0
   22.3553    6.8003    0.0000 O   0  0
   23.0164    6.4185    0.0000 C   0  0
   23.6776    6.8003    0.0000 C   0  0
   24.3388    6.4185    0.0000 N   0  3
   25.0000    6.8003    0.0000 C   0  0
   24.3388    5.6550    0.0000 C   0  0
   25.0000    6.0368    0.0000 C   0  0
   21.6592    7.0836    0.0000 P   0  0
   21.3225    6.4999    0.0000 O   0  5
   21.6592    7.7798    0.0000 O   0  0
   18.3215    5.7644    0.0000 C   0  0
   18.3215    5.0000    0.0000 O   0  0
   17.6605    6.1464    0.0000 C   0  0
   16.9938    5.7642    0.0000 C   0  0
   16.3275    6.1464    0.0000 C   0  0
   15.6611    5.7642    0.0000 C   0  0
   14.9948    6.1464    0.0000 C   0  0
   14.3285    5.7642    0.0000 C   0  0
   13.6622    6.1464    0.0000 C   0  0
   12.9959    5.7642    0.0000 C   0  0
   12.3295    6.1464    0.0000 C   0  0
   11.6632    5.7642    0.0000 C   0  0
   10.9969    6.1464    0.0000 C   0  0
   10.3306    5.7642    0.0000 C   0  0
    9.6642    6.1464    0.0000 C   0  0
    8.9979    5.7642    0.0000 C   0  0
    8.3316    6.1464    0.0000 C   0  0
    7.6653    5.7642    0.0000 C   0  0
    6.9990    6.1464    0.0000 C   0  0
    6.3326    5.7642    0.0000 C   0  0
    5.6663    6.1464    0.0000 C   0  0
    5.0000    5.7642    0.0000 C   0  0
   16.0859    7.1977    0.0000 C   0  0
   15.4196    6.8165    0.0000 C   0  0
   14.7533    7.1977    0.0000 C   0  0
   14.0870    6.8165    0.0000 C   0  0
   13.4206    7.1977    0.0000 C   0  0
   12.7543    6.8165    0.0000 C   0  0
   12.0880    7.1977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011265

> <Synonyms>
LMGP01011265

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011265

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26060

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7396    0.0000 C   0  0
   16.6071    6.1095    0.0000 C   0  0
   15.9622    5.7396    0.0000 C   0  0
   15.3174    6.1095    0.0000 C   0  0
   14.6726    5.7396    0.0000 C   0  0
   14.0277    6.1095    0.0000 C   0  0
   13.3829    5.7396    0.0000 C   0  0
   12.7381    6.1095    0.0000 C   0  0
   12.0932    5.7396    0.0000 C   0  0
   11.4484    6.1095    0.0000 C   0  0
   10.8035    5.7396    0.0000 C   0  0
   10.1587    6.1095    0.0000 C   0  0
    9.5139    5.7396    0.0000 C   0  0
    8.8690    6.1095    0.0000 C   0  0
    8.2242    5.7396    0.0000 C   0  0
    7.5794    6.1095    0.0000 C   0  0
    6.9345    5.7396    0.0000 C   0  0
    6.2897    6.1095    0.0000 C   0  0
    5.6448    5.7396    0.0000 C   0  0
    5.0000    6.1095    0.0000 C   0  0
   16.3733    7.1269    0.0000 C   0  0
   15.7285    6.7579    0.0000 C   0  0
   15.0837    7.1269    0.0000 C   0  0
   14.4388    6.7579    0.0000 C   0  0
   13.7940    7.1269    0.0000 C   0  0
   13.1491    6.7579    0.0000 C   0  0
   12.5043    7.1269    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011266

> <Synonyms>
LMGP01011266

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011266

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26061

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.7462    6.7027    0.0000 C   0  0  1  0  0  0
   19.1265    7.0595    0.0000 C   0  0
   18.5065    6.7027    0.0000 O   0  0
   17.8869    7.0595    0.0000 C   0  0
   17.8869    7.7759    0.0000 O   0  0
   19.3880    6.0830    0.0000 O   0  0
   17.2671    6.7027    0.0000 C   0  0
   20.3661    7.0606    0.0000 C   0  0
   20.9860    6.7027    0.0000 O   0  0
   22.5205    6.6878    0.0000 O   0  0
   23.1403    6.3299    0.0000 C   0  0
   23.7602    6.6878    0.0000 C   0  0
   24.3801    6.3299    0.0000 N   0  3
   25.0000    6.6878    0.0000 C   0  0
   24.3801    5.6141    0.0000 C   0  0
   25.0000    5.9720    0.0000 C   0  0
   21.8679    6.9535    0.0000 P   0  0
   21.5522    6.4062    0.0000 O   0  5
   21.8679    7.6061    0.0000 O   0  0
   18.7387    5.7167    0.0000 C   0  0
   18.7387    5.0000    0.0000 O   0  0
   18.1190    6.0747    0.0000 C   0  0
   17.4939    5.7165    0.0000 C   0  0
   16.8692    6.0748    0.0000 C   0  0
   16.2445    5.7165    0.0000 C   0  0
   15.6198    6.0748    0.0000 C   0  0
   14.9951    5.7165    0.0000 C   0  0
   14.3704    6.0748    0.0000 C   0  0
   13.7457    5.7165    0.0000 C   0  0
   13.1211    6.0748    0.0000 C   0  0
   12.4964    5.7165    0.0000 C   0  0
   11.8717    6.0748    0.0000 C   0  0
   11.2470    5.7165    0.0000 C   0  0
   10.6223    6.0748    0.0000 C   0  0
    9.9976    5.7165    0.0000 C   0  0
    9.3729    6.0748    0.0000 C   0  0
    8.7482    5.7165    0.0000 C   0  0
    8.1235    6.0748    0.0000 C   0  0
    7.4988    5.7165    0.0000 C   0  0
    6.8741    6.0748    0.0000 C   0  0
    6.2494    5.7165    0.0000 C   0  0
    5.6247    6.0748    0.0000 C   0  0
    5.0000    5.7165    0.0000 C   0  0
   16.6428    7.0605    0.0000 C   0  0
   16.0181    6.7030    0.0000 C   0  0
   15.3934    7.0605    0.0000 C   0  0
   14.7687    6.7030    0.0000 C   0  0
   14.1440    7.0605    0.0000 C   0  0
   13.5193    6.7030    0.0000 C   0  0
   12.8946    7.0605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011267

> <Synonyms>
LMGP01011267

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011267

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26062

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.9053    6.6512    0.0000 C   0  0
   19.3044    6.9971    0.0000 C   0  0
   18.7032    6.6512    0.0000 O   0  0
   18.1023    6.9971    0.0000 C   0  0
   18.1023    7.6918    0.0000 O   0  0
   19.5580    6.0502    0.0000 O   0  0
   17.5013    6.6512    0.0000 C   0  0
   20.5065    6.9982    0.0000 C   0  0
   21.1076    6.6512    0.0000 O   0  0
   22.5956    6.6367    0.0000 O   0  0
   23.1966    6.2896    0.0000 C   0  0
   23.7978    6.6367    0.0000 C   0  0
   24.3989    6.2896    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3989    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9628    6.8943    0.0000 P   0  0
   21.6566    6.3636    0.0000 O   0  5
   21.9628    7.5272    0.0000 O   0  0
   18.9284    5.6950    0.0000 C   0  0
   18.9284    5.0000    0.0000 O   0  0
   18.3274    6.0422    0.0000 C   0  0
   17.7213    5.6948    0.0000 C   0  0
   17.1155    6.0423    0.0000 C   0  0
   16.5097    5.6948    0.0000 C   0  0
   15.9040    6.0423    0.0000 C   0  0
   15.2982    5.6948    0.0000 C   0  0
   14.6924    6.0423    0.0000 C   0  0
   14.0866    5.6948    0.0000 C   0  0
   13.4809    6.0423    0.0000 C   0  0
   12.8751    5.6948    0.0000 C   0  0
   12.2693    6.0423    0.0000 C   0  0
   11.6635    5.6948    0.0000 C   0  0
   11.0578    6.0423    0.0000 C   0  0
   10.4520    5.6948    0.0000 C   0  0
    9.8462    6.0423    0.0000 C   0  0
    9.2404    5.6948    0.0000 C   0  0
    8.6347    6.0423    0.0000 C   0  0
    8.0289    5.6948    0.0000 C   0  0
    7.4231    6.0423    0.0000 C   0  0
    6.8173    5.6948    0.0000 C   0  0
    6.2115    6.0423    0.0000 C   0  0
    5.6058    5.6948    0.0000 C   0  0
    5.0000    6.0423    0.0000 C   0  0
   16.8959    6.9980    0.0000 C   0  0
   16.2901    6.6514    0.0000 C   0  0
   15.6844    6.9980    0.0000 C   0  0
   15.0786    6.6514    0.0000 C   0  0
   14.4728    6.9980    0.0000 C   0  0
   13.8670    6.6514    0.0000 C   0  0
   13.2613    6.9980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011268

> <Synonyms>
LMGP01011268

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011268

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26063

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   12.8586    6.9530    0.0000 C   0  0  1  0  0  0
   12.1478    7.3622    0.0000 C   0  0
   11.4367    6.9530    0.0000 O   0  0
   10.7260    7.3622    0.0000 C   0  0
   10.7260    8.1839    0.0000 O   0  0
   12.4477    6.2421    0.0000 O   0  0
   10.0152    6.9530    0.0000 C   0  0
   13.5696    7.3634    0.0000 C   0  0
   14.2806    6.9530    0.0000 O   0  0
   16.0406    6.9358    0.0000 O   0  0
   16.7516    6.5253    0.0000 C   0  0
   17.4626    6.9358    0.0000 C   0  0
   18.1735    6.5253    0.0000 N   0  3
   18.8845    6.9358    0.0000 C   0  0
   18.1735    5.7044    0.0000 C   0  0
   18.8845    6.1148    0.0000 C   0  0
   15.2922    7.2405    0.0000 P   0  0
   14.9301    6.6128    0.0000 O   0  5
   15.2922    7.9892    0.0000 O   0  0
   11.7030    5.8220    0.0000 C   0  0
   11.7030    5.0000    0.0000 O   0  0
   10.9922    6.2327    0.0000 C   0  0
   10.2753    5.8218    0.0000 C   0  0
    9.5588    6.2328    0.0000 C   0  0
    8.8423    5.8218    0.0000 C   0  0
    9.2991    7.3632    0.0000 C   0  0
    8.5826    6.9533    0.0000 C   0  0
    7.8660    7.3632    0.0000 C   0  0
    7.1495    6.9533    0.0000 C   0  0
    6.4330    7.3632    0.0000 C   0  0
    5.7165    6.9533    0.0000 C   0  0
    5.0000    7.3632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011269

> <Synonyms>
LMGP01011269

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011269

> <Canonical_Smiles>
CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
26064

> <Molecular_Formula>
C22H44NO8P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.280456

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   12.8575    6.9527    0.0000 C   0  0  1  0  0  0
   12.1468    7.3618    0.0000 C   0  0
   11.4359    6.9527    0.0000 O   0  0
   10.7252    7.3618    0.0000 C   0  0
   10.7252    8.1834    0.0000 O   0  0
   12.4467    6.2420    0.0000 O   0  0
   10.0145    6.9527    0.0000 C   0  0
   13.5684    7.3631    0.0000 C   0  0
   14.2793    6.9527    0.0000 O   0  0
   16.0391    6.9356    0.0000 O   0  0
   16.7500    6.5251    0.0000 C   0  0
   17.4609    6.9356    0.0000 C   0  0
   18.1717    6.5251    0.0000 N   0  3
   18.8826    6.9356    0.0000 C   0  0
   18.1717    5.7043    0.0000 C   0  0
   18.8826    6.1147    0.0000 C   0  0
   15.2907    7.2402    0.0000 P   0  0
   14.9286    6.6126    0.0000 O   0  5
   15.2907    7.9887    0.0000 O   0  0
   11.7021    5.8219    0.0000 C   0  0
   11.7021    5.0000    0.0000 O   0  0
   10.9914    6.2325    0.0000 C   0  0
   10.2746    5.8217    0.0000 C   0  0
    9.5582    6.2326    0.0000 C   0  0
    8.8418    5.8217    0.0000 C   0  0
    8.1253    6.2326    0.0000 C   0  0
    7.4089    5.8217    0.0000 C   0  0
    6.6925    6.2326    0.0000 C   0  0
    5.9761    5.8217    0.0000 C   0  0
    9.2985    7.3629    0.0000 C   0  0
    8.5821    6.9530    0.0000 C   0  0
    7.8656    7.3629    0.0000 C   0  0
    7.1492    6.9530    0.0000 C   0  0
    6.4328    7.3629    0.0000 C   0  0
    5.7164    6.9530    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011270

> <Synonyms>
LMGP01011270

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011270

> <Canonical_Smiles>
CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
26065

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   12.8575    6.9527    0.0000 C   0  0
   12.1468    7.3618    0.0000 C   0  0
   11.4359    6.9527    0.0000 O   0  0
   10.7252    7.3618    0.0000 C   0  0
   10.7252    8.1834    0.0000 O   0  0
   12.4467    6.2420    0.0000 O   0  0
   10.0145    6.9527    0.0000 C   0  0
   13.5684    7.3631    0.0000 C   0  0
   14.2793    6.9527    0.0000 O   0  0
   16.0391    6.9356    0.0000 O   0  0
   16.7500    6.5251    0.0000 C   0  0
   17.4609    6.9356    0.0000 C   0  0
   18.1717    6.5251    0.0000 N   0  3
   18.8826    6.9356    0.0000 C   0  0
   18.1717    5.7043    0.0000 C   0  0
   18.8826    6.1147    0.0000 C   0  0
   15.2907    7.2402    0.0000 P   0  0
   14.9286    6.6126    0.0000 O   0  5
   15.2907    7.9887    0.0000 O   0  0
   11.7021    5.8219    0.0000 C   0  0
   11.7021    5.0000    0.0000 O   0  0
   10.9914    6.2325    0.0000 C   0  0
   10.2746    5.8217    0.0000 C   0  0
    9.5582    6.2326    0.0000 C   0  0
    8.8418    5.8217    0.0000 C   0  0
    8.1253    6.2326    0.0000 C   0  0
    7.4089    5.8217    0.0000 C   0  0
    6.6925    6.2326    0.0000 C   0  0
    5.9761    5.8217    0.0000 C   0  0
    9.2985    7.3629    0.0000 C   0  0
    8.5821    6.9530    0.0000 C   0  0
    7.8656    7.3629    0.0000 C   0  0
    7.1492    6.9530    0.0000 C   0  0
    6.4328    7.3629    0.0000 C   0  0
    5.7164    6.9530    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011271

> <Synonyms>
LMGP01011271

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011271

> <Canonical_Smiles>
CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC

> <MMDid>
26066

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7908    0.0000 C   0  0
   16.0286    6.1858    0.0000 C   0  0
   15.3393    5.7908    0.0000 C   0  0
   14.6500    6.1858    0.0000 C   0  0
   13.9607    5.7908    0.0000 C   0  0
   13.2714    6.1858    0.0000 C   0  0
   12.5821    5.7908    0.0000 C   0  0
   11.8929    6.1858    0.0000 C   0  0
   11.2036    5.7908    0.0000 C   0  0
   10.5143    6.1858    0.0000 C   0  0
    9.8250    5.7908    0.0000 C   0  0
    9.1357    6.1858    0.0000 C   0  0
    8.4464    5.7908    0.0000 C   0  0
    7.7571    6.1858    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1858    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
   15.7787    7.2737    0.0000 C   0  0
   15.0894    6.8788    0.0000 C   0  0
   14.4001    7.2737    0.0000 C   0  0
   13.7108    6.8788    0.0000 C   0  0
   13.0216    7.2737    0.0000 C   0  0
   12.3323    6.8788    0.0000 C   0  0
   11.6430    7.2737    0.0000 C   0  0
   10.9537    6.8788    0.0000 C   0  0
   10.2644    7.2737    0.0000 C   0  0
    9.5751    6.8788    0.0000 C   0  0
    8.8858    7.2737    0.0000 C   0  0
    8.1966    6.8788    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011289

> <Synonyms>
LMGP01011289

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011289

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26067

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2030    6.8788    0.0000 C   0  0  1  0  0  0
   18.5192    7.2724    0.0000 C   0  0
   17.8352    6.8788    0.0000 O   0  0
   17.1514    7.2724    0.0000 C   0  0
   17.1514    8.0629    0.0000 O   0  0
   18.8077    6.1950    0.0000 O   0  0
   16.4676    6.8788    0.0000 C   0  0
   19.8870    7.2737    0.0000 C   0  0
   20.5710    6.8788    0.0000 O   0  0
   22.2641    6.8623    0.0000 O   0  0
   22.9480    6.4674    0.0000 C   0  0
   23.6321    6.8623    0.0000 C   0  0
   24.3160    6.4674    0.0000 N   0  3
   25.0000    6.8623    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0725    0.0000 C   0  0
   21.5441    7.1555    0.0000 P   0  0
   21.1957    6.5516    0.0000 O   0  5
   21.5441    7.8756    0.0000 O   0  0
   18.0914    5.7908    0.0000 C   0  0
   18.0914    5.0000    0.0000 O   0  0
   17.4075    6.1859    0.0000 C   0  0
   16.7179    5.7908    0.0000 C   0  0
   16.0286    6.1858    0.0000 C   0  0
   15.3393    5.7908    0.0000 C   0  0
   14.6500    5.7908    0.0000 C   0  0
   13.9607    6.1858    0.0000 C   0  0
   13.2714    5.7908    0.0000 C   0  0
   12.5821    5.7908    0.0000 C   0  0
   11.8929    6.1858    0.0000 C   0  0
   11.2036    5.7908    0.0000 C   0  0
   10.5143    5.7908    0.0000 C   0  0
    9.8250    6.1858    0.0000 C   0  0
    9.1357    5.7908    0.0000 C   0  0
    8.4464    5.7908    0.0000 C   0  0
    7.7571    6.1858    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1858    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
   15.7787    7.2737    0.0000 C   0  0
   15.0894    6.8788    0.0000 C   0  0
   14.4001    7.2737    0.0000 C   0  0
   13.7108    6.8788    0.0000 C   0  0
   13.0216    7.2737    0.0000 C   0  0
   12.3323    7.2737    0.0000 C   0  0
   11.6430    6.8788    0.0000 C   0  0
   10.9537    7.2737    0.0000 C   0  0
   10.2644    6.8788    0.0000 C   0  0
    9.5751    7.2737    0.0000 C   0  0
    8.8858    6.8788    0.0000 C   0  0
    8.1966    7.2737    0.0000 C   0  0
    7.5073    6.8788    0.0000 C   0  0
    6.8180    7.2737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011305

> <Synonyms>
LMGP01011305

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011305

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26068

> <Molecular_Formula>
C44H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.546506

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5768    6.7576    0.0000 C   0  0  1  0  0  0
   18.9371    7.1259    0.0000 C   0  0
   18.2972    6.7576    0.0000 O   0  0
   17.6575    7.1259    0.0000 C   0  0
   17.6575    7.8654    0.0000 O   0  0
   19.2070    6.1179    0.0000 O   0  0
   17.0178    6.7576    0.0000 C   0  0
   20.2167    7.1271    0.0000 C   0  0
   20.8566    6.7576    0.0000 O   0  0
   22.4405    6.7422    0.0000 O   0  0
   23.0804    6.3728    0.0000 C   0  0
   23.7203    6.7422    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7422    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0033    0.0000 C   0  0
   21.7669    7.0165    0.0000 P   0  0
   21.4410    6.4515    0.0000 O   0  5
   21.7669    7.6901    0.0000 O   0  0
   18.5368    5.7398    0.0000 C   0  0
   18.5368    5.0000    0.0000 O   0  0
   17.8971    6.1094    0.0000 C   0  0
   17.2519    5.7398    0.0000 C   0  0
   16.6071    6.1093    0.0000 C   0  0
   15.9622    6.1093    0.0000 C   0  0
   15.3174    5.7398    0.0000 C   0  0
   14.6726    6.1093    0.0000 C   0  0
   14.0277    6.1093    0.0000 C   0  0
   13.3829    5.7398    0.0000 C   0  0
   12.7381    6.1093    0.0000 C   0  0
   12.0932    6.1093    0.0000 C   0  0
   11.4484    5.7398    0.0000 C   0  0
   10.8035    6.1093    0.0000 C   0  0
   10.1587    6.1093    0.0000 C   0  0
    9.5139    5.7398    0.0000 C   0  0
    8.8690    6.1093    0.0000 C   0  0
    8.2242    6.1093    0.0000 C   0  0
    7.5794    5.7398    0.0000 C   0  0
    6.9345    6.1093    0.0000 C   0  0
    6.2897    6.1093    0.0000 C   0  0
    5.6448    5.7398    0.0000 C   0  0
    5.0000    6.1093    0.0000 C   0  0
   16.3733    7.1271    0.0000 C   0  0
   15.7285    6.7576    0.0000 C   0  0
   15.0837    7.1271    0.0000 C   0  0
   14.4388    6.7576    0.0000 C   0  0
   13.7940    7.1271    0.0000 C   0  0
   13.1491    7.1271    0.0000 C   0  0
   12.5043    6.7576    0.0000 C   0  0
   11.8595    7.1271    0.0000 C   0  0
   11.2146    6.7576    0.0000 C   0  0
   10.5698    7.1271    0.0000 C   0  0
    9.9249    6.7576    0.0000 C   0  0
    9.2801    7.1271    0.0000 C   0  0
    8.6353    6.7576    0.0000 C   0  0
    7.9904    7.1271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 20  6  1  0
 17  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01011306

> <Synonyms>
LMGP01011306

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01011306

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26069

> <Molecular_Formula>
C46H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3235    6.9489    0.0000 C   0  0  1  0  0  0
   17.6141    7.3572    0.0000 C   0  0
   16.9045    6.9489    0.0000 O   0  0
   16.1953    7.3572    0.0000 C   0  0
   17.9134    6.2394    0.0000 O   0  0
   15.4860    6.9489    0.0000 C   0  0
   14.7765    7.3572    0.0000 C   0  0
   14.0671    6.9489    0.0000 C   0  0
   13.3577    7.3572    0.0000 C   0  0
   12.6484    6.9489    0.0000 C   0  0
   11.9391    7.3572    0.0000 C   0  0
   11.2296    6.9489    0.0000 C   0  0
   10.5201    7.3572    0.0000 C   0  0
    9.8108    6.9489    0.0000 C   0  0
    9.1013    7.3572    0.0000 C   0  0
    8.3920    6.9489    0.0000 C   0  0
    7.6827    7.3585    0.0000 C   0  0
    6.9732    6.9489    0.0000 C   0  0
    6.2636    7.3585    0.0000 C   0  0
    5.5542    6.9489    0.0000 C   0  0
   19.0330    7.3585    0.0000 C   0  0
   19.7426    6.9489    0.0000 O   0  0
   21.7256    6.9340    0.0000 O   0  0
   22.4350    6.5245    0.0000 C   0  0
   23.1446    6.9340    0.0000 C   0  0
   23.8541    6.5245    0.0000 N   0  3
   24.5636    6.9340    0.0000 C   0  0
   23.8541    5.7052    0.0000 C   0  0
   24.5636    6.1149    0.0000 C   0  0
   20.9787    7.2382    0.0000 P   0  0
   20.6175    6.6117    0.0000 O   0  5
   20.9787    7.9851    0.0000 O   0  0
   17.1702    5.8202    0.0000 C   0  0
   17.1702    5.0000    0.0000 O   0  0
   16.4609    6.2299    0.0000 C   0  0
   15.7518    5.8202    0.0000 C   0  0
   15.0422    6.2299    0.0000 C   0  0
   14.3328    5.8202    0.0000 C   0  0
   13.6233    6.2299    0.0000 C   0  0
   12.9140    5.8202    0.0000 C   0  0
   12.2046    6.2299    0.0000 C   0  0
   11.4952    5.8202    0.0000 C   0  0
   10.6759    5.8202    0.0000 C   0  0
    9.9664    6.2298    0.0000 C   0  0
    9.2568    5.8202    0.0000 C   0  0
    8.5473    6.2298    0.0000 C   0  0
    7.8381    5.8202    0.0000 C   0  0
    7.1286    6.2298    0.0000 C   0  0
    6.4190    5.8202    0.0000 C   0  0
    5.7095    6.2298    0.0000 C   0  0
    5.0000    5.8202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21  1  1  0
 22 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 30 23  1  0
 30 31  1  0
 30 32  2  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 33  5  1  0
 22 30  1  0
  1  5  1  6
M  CHG  2  26   1  31  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020003

> <Synonyms>
LMGP01020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26070

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   16.8881    6.9515    0.0000 C   0  0  1  0  0  0
   16.1779    7.3604    0.0000 C   0  0
   15.4674    6.9515    0.0000 O   0  0
   16.4775    6.2412    0.0000 O   0  0
   17.5986    7.3617    0.0000 C   0  0
   18.3090    6.9515    0.0000 O   0  0
   20.0677    6.9345    0.0000 O   0  0
   20.7781    6.5242    0.0000 C   0  0
   21.4886    6.9345    0.0000 C   0  0
   22.1990    6.5242    0.0000 N   0  3
   22.9095    6.9345    0.0000 C   0  0
   22.1990    5.7038    0.0000 C   0  0
   22.9095    6.1141    0.0000 C   0  0
   19.3198    7.2389    0.0000 P   0  0
   18.9579    6.6116    0.0000 O   0  5
   19.3198    7.9870    0.0000 O   0  0
   15.7335    5.8214    0.0000 C   0  0
   15.7335    5.0000    0.0000 O   0  0
   15.0232    6.2318    0.0000 C   0  0
   14.3077    5.8214    0.0000 C   0  0
   13.5917    6.2321    0.0000 C   0  0
   12.8757    5.8214    0.0000 C   0  0
   12.1597    6.2321    0.0000 C   0  0
   11.4438    5.8214    0.0000 C   0  0
   10.7278    6.2321    0.0000 C   0  0
   10.0118    5.8214    0.0000 C   0  0
    9.2958    6.2321    0.0000 C   0  0
    8.5799    5.8214    0.0000 C   0  0
    7.8639    6.2321    0.0000 C   0  0
    7.1479    5.8214    0.0000 C   0  0
    6.4319    6.2321    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2321    0.0000 C   0  0
   14.7512    7.3607    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020004

> <Synonyms>
LMGP01020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26071

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.1376    6.9521    0.0000 C   0  0  1  0  0  0
    6.4271    7.3612    0.0000 C   0  0
    5.7164    6.9521    0.0000 O   0  0
    6.7269    6.2416    0.0000 O   0  0
    7.8484    7.3624    0.0000 C   0  0
    8.5590    6.9521    0.0000 O   0  0
   10.3182    6.9351    0.0000 O   0  0
   11.0289    6.5247    0.0000 C   0  0
   11.7396    6.9351    0.0000 C   0  0
   12.4502    6.5247    0.0000 N   0  3
   13.1609    6.9351    0.0000 C   0  0
   12.4502    5.7041    0.0000 C   0  0
   13.1609    6.1145    0.0000 C   0  0
    9.5701    7.2396    0.0000 P   0  0
    9.2081    6.6121    0.0000 O   0  5
    9.5701    7.9879    0.0000 O   0  0
    5.9826    5.8216    0.0000 C   0  0
    5.9826    5.0000    0.0000 O   0  0
    5.2721    6.2322    0.0000 C   0  0
    5.0000    7.3615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020005

> <Synonyms>
LMGP01020005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020005

> <Canonical_Smiles>
COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26072

> <Molecular_Formula>
C11H24NO7P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.129041

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.1376    6.9521    0.0000 C   0  0
    6.4271    7.3612    0.0000 C   0  0
    5.7164    6.9521    0.0000 O   0  0
    6.7269    6.2416    0.0000 O   0  0
    7.8484    7.3624    0.0000 C   0  0
    8.5590    6.9521    0.0000 O   0  0
   10.3182    6.9351    0.0000 O   0  0
   11.0289    6.5247    0.0000 C   0  0
   11.7396    6.9351    0.0000 C   0  0
   12.4502    6.5247    0.0000 N   0  3
   13.1609    6.9351    0.0000 C   0  0
   12.4502    5.7041    0.0000 C   0  0
   13.1609    6.1145    0.0000 C   0  0
    9.5701    7.2396    0.0000 P   0  0
    9.2081    6.6121    0.0000 O   0  5
    9.5701    7.9879    0.0000 O   0  0
    5.9826    5.8216    0.0000 C   0  0
    5.9826    5.0000    0.0000 O   0  0
    5.2721    6.2322    0.0000 C   0  0
    5.0000    7.3615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020006

> <Synonyms>
LMGP01020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020006

> <Canonical_Smiles>
COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26073

> <Molecular_Formula>
C11H24NO7P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.129041

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   13.5846    6.9524    0.0000 C   0  0
   12.8740    7.3614    0.0000 C   0  0
   12.1631    6.9524    0.0000 O   0  0
   13.1738    6.2418    0.0000 O   0  0
   14.2955    7.3627    0.0000 C   0  0
   15.0062    6.9524    0.0000 O   0  0
   16.7657    6.9354    0.0000 O   0  0
   17.4764    6.5249    0.0000 C   0  0
   18.1872    6.9354    0.0000 C   0  0
   18.8979    6.5249    0.0000 N   0  3
   19.6087    6.9354    0.0000 C   0  0
   18.8979    5.7041    0.0000 C   0  0
   19.6087    6.1146    0.0000 C   0  0
   16.0174    7.2399    0.0000 P   0  0
   15.6554    6.6123    0.0000 O   0  5
   16.0174    7.9883    0.0000 O   0  0
   12.4294    5.8217    0.0000 C   0  0
   12.4294    5.0000    0.0000 O   0  0
   11.7187    6.2323    0.0000 C   0  0
   11.4467    7.3617    0.0000 C   0  0
   10.7304    6.9529    0.0000 C   0  0
   10.0141    7.3617    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3617    0.0000 C   0  0
    7.8651    6.9529    0.0000 C   0  0
    7.1489    7.3617    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3617    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020007

> <Synonyms>
LMGP01020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020007

> <Canonical_Smiles>
CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26074

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   15.0155    6.9521    0.0000 C   0  0
   14.3050    7.3611    0.0000 C   0  0
   13.5943    6.9521    0.0000 O   0  0
   14.6048    6.2416    0.0000 O   0  0
   15.7262    7.3624    0.0000 C   0  0
   16.4368    6.9521    0.0000 O   0  0
   18.1960    6.9351    0.0000 O   0  0
   18.9066    6.5247    0.0000 C   0  0
   19.6173    6.9351    0.0000 C   0  0
   20.3279    6.5247    0.0000 N   0  3
   21.0386    6.9351    0.0000 C   0  0
   20.3279    5.7040    0.0000 C   0  0
   21.0386    6.1144    0.0000 C   0  0
   17.4479    7.2395    0.0000 P   0  0
   17.0859    6.6121    0.0000 O   0  5
   17.4479    7.9878    0.0000 O   0  0
   13.8604    5.8216    0.0000 C   0  0
   13.8604    5.0000    0.0000 O   0  0
   13.1499    6.2321    0.0000 C   0  0
   12.4343    5.8216    0.0000 C   0  0
   11.7181    6.2324    0.0000 C   0  0
   11.0019    5.8216    0.0000 C   0  0
   10.2857    6.2324    0.0000 C   0  0
    9.5696    5.8216    0.0000 C   0  0
    8.8534    6.2324    0.0000 C   0  0
    8.1372    5.8216    0.0000 C   0  0
    7.4211    6.2324    0.0000 C   0  0
   12.8779    7.3614    0.0000 C   0  0
   12.1617    6.9526    0.0000 C   0  0
   11.4456    7.3614    0.0000 C   0  0
   10.7294    6.9526    0.0000 C   0  0
   10.0132    7.3614    0.0000 C   0  0
    9.2970    6.9526    0.0000 C   0  0
    8.5809    7.3614    0.0000 C   0  0
    7.8647    6.9526    0.0000 C   0  0
    7.1485    7.3614    0.0000 C   0  0
    6.4323    6.9526    0.0000 C   0  0
    5.7162    7.3614    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020008

> <Synonyms>
LMGP01020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020008

> <Canonical_Smiles>
CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

> <MMDid>
26075

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   15.0172    6.9524    0.0000 C   0  0  1  0  0  0
   14.3066    7.3615    0.0000 C   0  0
   13.5958    6.9524    0.0000 O   0  0
   14.6064    6.2418    0.0000 O   0  0
   15.7280    7.3628    0.0000 C   0  0
   16.4388    6.9524    0.0000 O   0  0
   18.1982    6.9354    0.0000 O   0  0
   18.9089    6.5249    0.0000 C   0  0
   19.6197    6.9354    0.0000 C   0  0
   20.3304    6.5249    0.0000 N   0  3
   21.0413    6.9354    0.0000 C   0  0
   20.3304    5.7042    0.0000 C   0  0
   21.0413    6.1146    0.0000 C   0  0
   17.4499    7.2399    0.0000 P   0  0
   17.0879    6.6124    0.0000 O   0  5
   17.4499    7.9884    0.0000 O   0  0
   13.8620    5.8218    0.0000 C   0  0
   13.8620    5.0000    0.0000 O   0  0
   13.1514    6.2323    0.0000 C   0  0
   12.8793    7.3618    0.0000 C   0  0
   12.1630    6.9529    0.0000 C   0  0
   11.4467    7.3618    0.0000 C   0  0
   10.7304    6.9529    0.0000 C   0  0
   10.0141    7.3618    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3618    0.0000 C   0  0
    7.8652    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020009

> <Synonyms>
LMGP01020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020009

> <Canonical_Smiles>
CCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26076

> <Molecular_Formula>
C22H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.301191

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   15.0172    6.9524    0.0000 C   0  0
   14.3066    7.3615    0.0000 C   0  0
   13.5958    6.9524    0.0000 O   0  0
   14.6064    6.2418    0.0000 O   0  0
   15.7280    7.3628    0.0000 C   0  0
   16.4388    6.9524    0.0000 O   0  0
   18.1982    6.9354    0.0000 O   0  0
   18.9089    6.5249    0.0000 C   0  0
   19.6197    6.9354    0.0000 C   0  0
   20.3304    6.5249    0.0000 N   0  3
   21.0413    6.9354    0.0000 C   0  0
   20.3304    5.7042    0.0000 C   0  0
   21.0413    6.1146    0.0000 C   0  0
   17.4499    7.2399    0.0000 P   0  0
   17.0879    6.6124    0.0000 O   0  5
   17.4499    7.9884    0.0000 O   0  0
   13.8620    5.8218    0.0000 C   0  0
   13.8620    5.0000    0.0000 O   0  0
   13.1514    6.2323    0.0000 C   0  0
   12.8793    7.3618    0.0000 C   0  0
   12.1630    6.9529    0.0000 C   0  0
   11.4467    7.3618    0.0000 C   0  0
   10.7304    6.9529    0.0000 C   0  0
   10.0141    7.3618    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3618    0.0000 C   0  0
    7.8652    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020010

> <Synonyms>
LMGP01020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020010

> <Canonical_Smiles>
CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26077

> <Molecular_Formula>
C22H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.301191

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.4473    6.9519    0.0000 C   0  0  1  0  0  0
   15.7368    7.3609    0.0000 C   0  0
   15.0262    6.9519    0.0000 O   0  0
   16.0366    6.2415    0.0000 O   0  0
   17.1579    7.3622    0.0000 C   0  0
   17.8685    6.9519    0.0000 O   0  0
   19.6276    6.9349    0.0000 O   0  0
   20.3381    6.5246    0.0000 C   0  0
   21.0489    6.9349    0.0000 C   0  0
   21.7594    6.5246    0.0000 N   0  3
   22.4701    6.9349    0.0000 C   0  0
   21.7594    5.7040    0.0000 C   0  0
   22.4701    6.1144    0.0000 C   0  0
   18.8795    7.2394    0.0000 P   0  0
   18.5176    6.6120    0.0000 O   0  5
   18.8795    7.9876    0.0000 O   0  0
   15.2923    5.8216    0.0000 C   0  0
   15.2923    5.0000    0.0000 O   0  0
   14.5819    6.2320    0.0000 C   0  0
   13.8661    5.8216    0.0000 C   0  0
   13.1500    6.2323    0.0000 C   0  0
   12.4339    5.8216    0.0000 C   0  0
   11.7178    6.2323    0.0000 C   0  0
   11.0016    5.8216    0.0000 C   0  0
   10.2855    6.2323    0.0000 C   0  0
    9.5694    5.8216    0.0000 C   0  0
    8.8533    6.2323    0.0000 C   0  0
    8.1370    5.8216    0.0000 C   0  0
    7.4209    6.2323    0.0000 C   0  0
    6.7048    5.8216    0.0000 C   0  0
    5.9887    6.2323    0.0000 C   0  0
    5.2725    5.8216    0.0000 C   0  0
   14.3097    7.3612    0.0000 C   0  0
   13.5936    6.9524    0.0000 C   0  0
   12.8775    7.3612    0.0000 C   0  0
   12.1614    6.9524    0.0000 C   0  0
   11.4452    7.3612    0.0000 C   0  0
   10.7291    6.9524    0.0000 C   0  0
   10.0130    7.3612    0.0000 C   0  0
    9.2969    6.9524    0.0000 C   0  0
    8.5807    7.3612    0.0000 C   0  0
    7.8645    6.9524    0.0000 C   0  0
    7.1484    7.3612    0.0000 C   0  0
    6.4323    6.9524    0.0000 C   0  0
    5.7161    7.3612    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020011

> <Synonyms>
LMGP01020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020011

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26078

> <Molecular_Formula>
C37H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.535941

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.8905    6.9519    0.0000 C   0  0  1  0  0  0
   16.1801    7.3609    0.0000 C   0  0
   15.4694    6.9519    0.0000 O   0  0
   16.4798    6.2415    0.0000 O   0  0
   17.6012    7.3622    0.0000 C   0  0
   18.3117    6.9519    0.0000 O   0  0
   20.0707    6.9349    0.0000 O   0  0
   20.7812    6.5245    0.0000 C   0  0
   21.4918    6.9349    0.0000 C   0  0
   22.2024    6.5245    0.0000 N   0  3
   22.9130    6.9349    0.0000 C   0  0
   22.2024    5.7040    0.0000 C   0  0
   22.9130    6.1144    0.0000 C   0  0
   19.3226    7.2394    0.0000 P   0  0
   18.9607    6.6120    0.0000 O   0  5
   19.3226    7.9876    0.0000 O   0  0
   15.7356    5.8215    0.0000 C   0  0
   15.7356    5.0000    0.0000 O   0  0
   15.0251    6.2320    0.0000 C   0  0
   14.3095    5.8215    0.0000 C   0  0
   13.5934    6.2323    0.0000 C   0  0
   12.8773    5.8215    0.0000 C   0  0
   12.1612    6.2323    0.0000 C   0  0
   11.4450    5.8215    0.0000 C   0  0
   10.7289    6.2323    0.0000 C   0  0
   10.0128    5.8215    0.0000 C   0  0
    9.2967    6.2323    0.0000 C   0  0
    8.5806    5.8215    0.0000 C   0  0
    7.8645    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7531    7.3612    0.0000 C   0  0
   14.0370    6.9524    0.0000 C   0  0
   13.3209    7.3612    0.0000 C   0  0
   12.6048    6.9524    0.0000 C   0  0
   11.8886    7.3612    0.0000 C   0  0
   11.1725    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
    9.7403    6.9524    0.0000 C   0  0
    9.0242    7.3612    0.0000 C   0  0
    8.3081    6.9524    0.0000 C   0  0
    7.5919    7.3612    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
    6.1597    7.3612    0.0000 C   0  0
    5.4436    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020012

> <Synonyms>
LMGP01020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26079

> <Molecular_Formula>
C38H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.551591

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.8905    6.9519    0.0000 C   0  0
   16.1801    7.3609    0.0000 C   0  0
   15.4694    6.9519    0.0000 O   0  0
   16.4798    6.2415    0.0000 O   0  0
   17.6012    7.3622    0.0000 C   0  0
   18.3117    6.9519    0.0000 O   0  0
   20.0707    6.9349    0.0000 O   0  0
   20.7812    6.5245    0.0000 C   0  0
   21.4918    6.9349    0.0000 C   0  0
   22.2024    6.5245    0.0000 N   0  3
   22.9130    6.9349    0.0000 C   0  0
   22.2024    5.7040    0.0000 C   0  0
   22.9130    6.1144    0.0000 C   0  0
   19.3226    7.2394    0.0000 P   0  0
   18.9607    6.6120    0.0000 O   0  5
   19.3226    7.9876    0.0000 O   0  0
   15.7356    5.8215    0.0000 C   0  0
   15.7356    5.0000    0.0000 O   0  0
   15.0251    6.2320    0.0000 C   0  0
   14.3095    5.8215    0.0000 C   0  0
   13.5934    6.2323    0.0000 C   0  0
   12.8773    5.8215    0.0000 C   0  0
   12.1612    6.2323    0.0000 C   0  0
   11.4450    5.8215    0.0000 C   0  0
   10.7289    6.2323    0.0000 C   0  0
   10.0128    5.8215    0.0000 C   0  0
    9.2967    6.2323    0.0000 C   0  0
    8.5806    5.8215    0.0000 C   0  0
    7.8645    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   14.7531    7.3612    0.0000 C   0  0
   14.0370    6.9524    0.0000 C   0  0
   13.3209    7.3612    0.0000 C   0  0
   12.6048    6.9524    0.0000 C   0  0
   11.8886    7.3612    0.0000 C   0  0
   11.1725    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
    9.7403    6.9524    0.0000 C   0  0
    9.0242    7.3612    0.0000 C   0  0
    8.3081    6.9524    0.0000 C   0  0
    7.5919    7.3612    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
    6.1597    7.3612    0.0000 C   0  0
    5.4436    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020013

> <Synonyms>
LMGP01020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26080

> <Molecular_Formula>
C38H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.551591

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.9241    6.9574    0.0000 C   0  0  1  0  0  0
   16.2116    7.3676    0.0000 C   0  0
   15.4989    6.9574    0.0000 O   0  0
   16.5122    6.2450    0.0000 O   0  0
   17.6367    7.3689    0.0000 C   0  0
   18.3493    6.9574    0.0000 O   0  0
   20.1133    6.9404    0.0000 O   0  0
   20.8259    6.5288    0.0000 C   0  0
   21.5385    6.9404    0.0000 C   0  0
   22.2511    6.5288    0.0000 N   0  3
   22.9637    6.9404    0.0000 C   0  0
   22.2511    5.7060    0.0000 C   0  0
   22.9637    6.1175    0.0000 C   0  0
   19.3632    7.2457    0.0000 P   0  0
   19.0002    6.6165    0.0000 O   0  5
   19.3632    7.9961    0.0000 O   0  0
   15.7659    5.8239    0.0000 C   0  0
   15.7659    5.0000    0.0000 O   0  0
   15.0534    6.2355    0.0000 C   0  0
   14.3358    5.8239    0.0000 C   0  0
   13.6176    6.2358    0.0000 C   0  0
   12.8995    5.8239    0.0000 C   0  0
   12.1813    6.2358    0.0000 C   0  0
   11.4633    5.8239    0.0000 C   0  0
   10.7451    6.2358    0.0000 C   0  0
   10.0270    5.8239    0.0000 C   0  0
    9.3089    5.8239    0.0000 C   0  0
    8.5907    6.2358    0.0000 C   0  0
    7.8726    5.8239    0.0000 C   0  0
    7.1544    6.2358    0.0000 C   0  0
    6.4363    5.8239    0.0000 C   0  0
    5.7181    6.2358    0.0000 C   0  0
    5.0000    5.8239    0.0000 C   0  0
   14.7806    7.3679    0.0000 C   0  0
   14.0625    6.9579    0.0000 C   0  0
   13.3443    7.3679    0.0000 C   0  0
   12.6262    6.9579    0.0000 C   0  0
   11.9080    7.3679    0.0000 C   0  0
   11.1900    6.9579    0.0000 C   0  0
   10.4718    7.3679    0.0000 C   0  0
    9.7537    6.9579    0.0000 C   0  0
    9.0356    7.3679    0.0000 C   0  0
    8.3174    6.9579    0.0000 C   0  0
    7.5993    7.3679    0.0000 C   0  0
    6.8811    6.9579    0.0000 C   0  0
    6.1630    7.3679    0.0000 C   0  0
    5.4448    6.9579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020014

> <Synonyms>
LMGP01020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020014

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
26081

> <Molecular_Formula>
C38H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.535941

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3225    6.9519    0.0000 C   0  0  1  0  0  0
   17.6120    7.3608    0.0000 C   0  0
   16.9014    6.9519    0.0000 O   0  0
   17.9118    6.2414    0.0000 O   0  0
   19.0331    7.3621    0.0000 C   0  0
   19.7436    6.9519    0.0000 O   0  0
   21.5026    6.9349    0.0000 O   0  0
   22.2132    6.5245    0.0000 C   0  0
   22.9238    6.9349    0.0000 C   0  0
   23.6343    6.5245    0.0000 N   0  3
   24.3449    6.9349    0.0000 C   0  0
   23.6343    5.7040    0.0000 C   0  0
   24.3449    6.1143    0.0000 C   0  0
   20.7546    7.2393    0.0000 P   0  0
   20.3927    6.6119    0.0000 O   0  5
   20.7546    7.9875    0.0000 O   0  0
   17.1676    5.8215    0.0000 C   0  0
   17.1676    5.0000    0.0000 O   0  0
   16.4571    6.2320    0.0000 C   0  0
   15.7415    5.8215    0.0000 C   0  0
   15.0254    6.2323    0.0000 C   0  0
   14.3093    5.8215    0.0000 C   0  0
   13.5933    6.2323    0.0000 C   0  0
   12.8771    5.8215    0.0000 C   0  0
   12.1610    6.2323    0.0000 C   0  0
   11.4449    5.8215    0.0000 C   0  0
   10.7288    6.2323    0.0000 C   0  0
   10.0127    5.8215    0.0000 C   0  0
    9.2966    6.2323    0.0000 C   0  0
    8.5805    5.8215    0.0000 C   0  0
    7.8644    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   16.1851    7.3611    0.0000 C   0  0
   15.4690    6.9524    0.0000 C   0  0
   14.7529    7.3611    0.0000 C   0  0
   14.0368    6.9524    0.0000 C   0  0
   13.3207    7.3611    0.0000 C   0  0
   12.6045    6.9524    0.0000 C   0  0
   11.8884    7.3611    0.0000 C   0  0
   11.1723    6.9524    0.0000 C   0  0
   10.4563    7.3611    0.0000 C   0  0
    9.7402    6.9524    0.0000 C   0  0
    9.0241    7.3611    0.0000 C   0  0
    8.3080    6.9524    0.0000 C   0  0
    7.5919    7.3611    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020015

> <Synonyms>
LMGP01020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26082

> <Molecular_Formula>
C40H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.582891

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3590    6.9573    0.0000 C   0  0  1  0  0  0
   17.6466    7.3673    0.0000 C   0  0
   16.9340    6.9573    0.0000 O   0  0
   17.9472    6.2448    0.0000 O   0  0
   19.0716    7.3686    0.0000 C   0  0
   19.7840    6.9573    0.0000 O   0  0
   21.5479    6.9402    0.0000 O   0  0
   22.2604    6.5287    0.0000 C   0  0
   22.9729    6.9402    0.0000 C   0  0
   23.6854    6.5287    0.0000 N   0  3
   24.3980    6.9402    0.0000 C   0  0
   23.6854    5.7059    0.0000 C   0  0
   24.3980    6.1174    0.0000 C   0  0
   20.7978    7.2455    0.0000 P   0  0
   20.4349    6.6164    0.0000 O   0  5
   20.7978    7.9957    0.0000 O   0  0
   17.2009    5.8238    0.0000 C   0  0
   17.2009    5.0000    0.0000 O   0  0
   16.4885    6.2353    0.0000 C   0  0
   15.7710    5.8238    0.0000 C   0  0
   15.0529    6.2356    0.0000 C   0  0
   14.3348    5.8238    0.0000 C   0  0
   13.6168    6.2356    0.0000 C   0  0
   12.8987    5.8238    0.0000 C   0  0
   12.1806    6.2356    0.0000 C   0  0
   11.4626    5.8238    0.0000 C   0  0
   10.7445    5.8238    0.0000 C   0  0
   10.0265    6.2356    0.0000 C   0  0
    9.3083    5.8238    0.0000 C   0  0
    8.5903    6.2356    0.0000 C   0  0
    7.8723    5.8238    0.0000 C   0  0
    7.1542    6.2356    0.0000 C   0  0
    6.4361    5.8238    0.0000 C   0  0
    5.7180    6.2356    0.0000 C   0  0
    5.0000    5.8238    0.0000 C   0  0
   16.2158    7.3676    0.0000 C   0  0
   15.4977    6.9578    0.0000 C   0  0
   14.7796    7.3676    0.0000 C   0  0
   14.0616    6.9578    0.0000 C   0  0
   13.3435    7.3676    0.0000 C   0  0
   12.6255    6.9578    0.0000 C   0  0
   11.9073    7.3676    0.0000 C   0  0
   11.1893    6.9578    0.0000 C   0  0
   10.4713    7.3676    0.0000 C   0  0
    9.7532    6.9578    0.0000 C   0  0
    9.0351    7.3676    0.0000 C   0  0
    8.3170    6.9578    0.0000 C   0  0
    7.5990    7.3676    0.0000 C   0  0
    6.8810    6.9578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020016

> <Synonyms>
LMGP01020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020016

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26083

> <Molecular_Formula>
C40H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.567241

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3949    6.9625    0.0000 C   0  0  1  0  0  0
   17.6806    7.3737    0.0000 C   0  0
   16.9661    6.9625    0.0000 O   0  0
   17.9820    6.2482    0.0000 O   0  0
   19.1094    7.3750    0.0000 C   0  0
   19.8238    6.9625    0.0000 O   0  0
   21.5924    6.9454    0.0000 O   0  0
   22.3068    6.5328    0.0000 C   0  0
   23.0213    6.9454    0.0000 C   0  0
   23.7357    6.5328    0.0000 N   0  3
   24.4501    6.9454    0.0000 C   0  0
   23.7357    5.7078    0.0000 C   0  0
   24.4501    6.1204    0.0000 C   0  0
   20.8403    7.2515    0.0000 P   0  0
   20.4764    6.6207    0.0000 O   0  5
   20.8403    8.0038    0.0000 O   0  0
   17.2337    5.8260    0.0000 C   0  0
   17.2337    5.0000    0.0000 O   0  0
   16.5194    6.2387    0.0000 C   0  0
   15.7999    5.8260    0.0000 C   0  0
   15.0799    6.2390    0.0000 C   0  0
   14.3599    5.8260    0.0000 C   0  0
   13.6399    6.2390    0.0000 C   0  0
   12.9199    5.8260    0.0000 C   0  0
   12.1999    6.2390    0.0000 C   0  0
   11.4799    5.8260    0.0000 C   0  0
   10.7600    5.8260    0.0000 C   0  0
   10.0400    6.2390    0.0000 C   0  0
    9.3200    5.8260    0.0000 C   0  0
    8.6000    5.8260    0.0000 C   0  0
    7.8800    6.2390    0.0000 C   0  0
    7.1600    5.8260    0.0000 C   0  0
    6.4400    6.2390    0.0000 C   0  0
    5.7200    5.8260    0.0000 C   0  0
    5.0000    6.2390    0.0000 C   0  0
   16.2459    7.3740    0.0000 C   0  0
   15.5259    6.9630    0.0000 C   0  0
   14.8059    7.3740    0.0000 C   0  0
   14.0859    6.9630    0.0000 C   0  0
   13.3659    7.3740    0.0000 C   0  0
   12.6459    6.9630    0.0000 C   0  0
   11.9259    7.3740    0.0000 C   0  0
   11.2060    6.9630    0.0000 C   0  0
   10.4860    7.3740    0.0000 C   0  0
    9.7660    6.9630    0.0000 C   0  0
    9.0460    7.3740    0.0000 C   0  0
    8.3260    6.9630    0.0000 C   0  0
    7.6060    7.3740    0.0000 C   0  0
    6.8860    6.9630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020017

> <Synonyms>
LMGP01020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020017

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26084

> <Molecular_Formula>
C40H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.551591

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.4311    6.9677    0.0000 C   0  0  1  0  0  0
   17.7148    7.3801    0.0000 C   0  0
   16.9984    6.9677    0.0000 O   0  0
   18.0170    6.2516    0.0000 O   0  0
   19.1475    7.3814    0.0000 C   0  0
   19.8638    6.9677    0.0000 O   0  0
   21.6372    6.9506    0.0000 O   0  0
   22.3535    6.5370    0.0000 C   0  0
   23.0699    6.9506    0.0000 C   0  0
   23.7862    6.5370    0.0000 N   0  3
   24.5026    6.9506    0.0000 C   0  0
   23.7862    5.7097    0.0000 C   0  0
   24.5026    6.1234    0.0000 C   0  0
   20.8830    7.2575    0.0000 P   0  0
   20.5181    6.6251    0.0000 O   0  5
   20.8830    8.0119    0.0000 O   0  0
   17.2667    5.8282    0.0000 C   0  0
   17.2667    5.0000    0.0000 O   0  0
   16.5506    6.2421    0.0000 C   0  0
   15.8291    5.8282    0.0000 C   0  0
   15.1071    6.2424    0.0000 C   0  0
   14.3852    5.8282    0.0000 C   0  0
   13.6632    6.2424    0.0000 C   0  0
   12.9414    5.8282    0.0000 C   0  0
   12.2194    6.2424    0.0000 C   0  0
   11.4974    5.8282    0.0000 C   0  0
   10.7755    5.8282    0.0000 C   0  0
   10.0536    6.2424    0.0000 C   0  0
    9.3317    5.8282    0.0000 C   0  0
    8.6097    5.8282    0.0000 C   0  0
    7.8877    6.2424    0.0000 C   0  0
    7.1658    5.8282    0.0000 C   0  0
    6.4439    5.8282    0.0000 C   0  0
    5.7220    6.2424    0.0000 C   0  0
    5.0000    5.8282    0.0000 C   0  0
   16.2763    7.3804    0.0000 C   0  0
   15.5543    6.9682    0.0000 C   0  0
   14.8324    7.3804    0.0000 C   0  0
   14.1104    6.9682    0.0000 C   0  0
   13.3886    7.3804    0.0000 C   0  0
   12.6666    6.9682    0.0000 C   0  0
   11.9447    7.3804    0.0000 C   0  0
   11.2227    6.9682    0.0000 C   0  0
   10.5007    7.3804    0.0000 C   0  0
    9.7789    6.9682    0.0000 C   0  0
    9.0569    7.3804    0.0000 C   0  0
    8.3350    6.9682    0.0000 C   0  0
    7.6130    7.3804    0.0000 C   0  0
    6.8910    6.9682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020018

> <Synonyms>
LMGP01020018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020018

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26085

> <Molecular_Formula>
C40H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.535941

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   16.4501    6.9524    0.0000 C   0  0  1  0  0  0
   15.7395    7.3615    0.0000 C   0  0
   15.0285    6.9524    0.0000 O   0  0
   16.0393    6.2418    0.0000 O   0  0
   17.1609    7.3628    0.0000 C   0  0
   17.8717    6.9524    0.0000 O   0  0
   19.6312    6.9354    0.0000 O   0  0
   20.3419    6.5249    0.0000 C   0  0
   21.0528    6.9354    0.0000 C   0  0
   21.7635    6.5249    0.0000 N   0  3
   22.4743    6.9354    0.0000 C   0  0
   21.7635    5.7042    0.0000 C   0  0
   22.4743    6.1147    0.0000 C   0  0
   18.8829    7.2400    0.0000 P   0  0
   18.5209    6.6124    0.0000 O   0  5
   18.8829    7.9884    0.0000 O   0  0
   15.2947    5.8218    0.0000 C   0  0
   15.2947    5.0000    0.0000 O   0  0
   14.5841    6.2323    0.0000 C   0  0
   14.3120    7.3618    0.0000 C   0  0
   13.5957    6.9529    0.0000 C   0  0
   12.8794    7.3618    0.0000 C   0  0
   12.1631    6.9529    0.0000 C   0  0
   11.4468    7.3618    0.0000 C   0  0
   10.7305    6.9529    0.0000 C   0  0
   10.0142    7.3618    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3618    0.0000 C   0  0
    7.8652    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020019

> <Synonyms>
LMGP01020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020019

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26086

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   16.4501    6.9524    0.0000 C   0  0
   15.7395    7.3615    0.0000 C   0  0
   15.0285    6.9524    0.0000 O   0  0
   16.0393    6.2418    0.0000 O   0  0
   17.1609    7.3628    0.0000 C   0  0
   17.8717    6.9524    0.0000 O   0  0
   19.6312    6.9354    0.0000 O   0  0
   20.3419    6.5249    0.0000 C   0  0
   21.0528    6.9354    0.0000 C   0  0
   21.7635    6.5249    0.0000 N   0  3
   22.4743    6.9354    0.0000 C   0  0
   21.7635    5.7042    0.0000 C   0  0
   22.4743    6.1147    0.0000 C   0  0
   18.8829    7.2400    0.0000 P   0  0
   18.5209    6.6124    0.0000 O   0  5
   18.8829    7.9884    0.0000 O   0  0
   15.2947    5.8218    0.0000 C   0  0
   15.2947    5.0000    0.0000 O   0  0
   14.5841    6.2323    0.0000 C   0  0
   14.3120    7.3618    0.0000 C   0  0
   13.5957    6.9529    0.0000 C   0  0
   12.8794    7.3618    0.0000 C   0  0
   12.1631    6.9529    0.0000 C   0  0
   11.4468    7.3618    0.0000 C   0  0
   10.7305    6.9529    0.0000 C   0  0
   10.0142    7.3618    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3618    0.0000 C   0  0
    7.8652    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020020

> <Synonyms>
LMGP01020020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020020

> <Canonical_Smiles>
CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26087

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020021

> <Synonyms>
LMGP01020021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020021

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26088

> <Molecular_Formula>
C42H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.551591

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020022

> <Synonyms>
LMGP01020022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020022

> <Canonical_Smiles>
CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26089

> <Molecular_Formula>
C42H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.551591

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020023

> <Synonyms>
LMGP01020023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020023

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26090

> <Molecular_Formula>
C44H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.645491

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.1665    6.9525    0.0000 C   0  0  1  0  0  0
   16.4557    7.3615    0.0000 C   0  0
   15.7449    6.9525    0.0000 O   0  0
   16.7557    6.2418    0.0000 O   0  0
   17.8773    7.3628    0.0000 C   0  0
   18.5881    6.9525    0.0000 O   0  0
   20.3476    6.9354    0.0000 O   0  0
   21.0584    6.5250    0.0000 C   0  0
   21.7692    6.9354    0.0000 C   0  0
   22.4799    6.5250    0.0000 N   0  3
   23.1908    6.9354    0.0000 C   0  0
   22.4799    5.7042    0.0000 C   0  0
   23.1908    6.1147    0.0000 C   0  0
   19.5994    7.2400    0.0000 P   0  0
   19.2373    6.6124    0.0000 O   0  5
   19.5994    7.9884    0.0000 O   0  0
   16.0111    5.8218    0.0000 C   0  0
   16.0111    5.0000    0.0000 O   0  0
   15.3005    6.2324    0.0000 C   0  0
   15.0284    7.3618    0.0000 C   0  0
   14.3121    6.9529    0.0000 C   0  0
   13.5958    7.3618    0.0000 C   0  0
   12.8794    6.9529    0.0000 C   0  0
   12.1631    7.3618    0.0000 C   0  0
   11.4468    6.9529    0.0000 C   0  0
   10.7305    7.3618    0.0000 C   0  0
   10.0142    6.9529    0.0000 C   0  0
    9.2979    7.3618    0.0000 C   0  0
    8.5816    6.9529    0.0000 C   0  0
    7.8653    7.3618    0.0000 C   0  0
    7.1489    6.9529    0.0000 C   0  0
    6.4326    7.3618    0.0000 C   0  0
    5.7163    6.9529    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020024

> <Synonyms>
LMGP01020024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26091

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.1665    6.9525    0.0000 C   0  0
   16.4557    7.3615    0.0000 C   0  0
   15.7449    6.9525    0.0000 O   0  0
   16.7557    6.2418    0.0000 O   0  0
   17.8773    7.3628    0.0000 C   0  0
   18.5881    6.9525    0.0000 O   0  0
   20.3476    6.9354    0.0000 O   0  0
   21.0584    6.5250    0.0000 C   0  0
   21.7692    6.9354    0.0000 C   0  0
   22.4799    6.5250    0.0000 N   0  3
   23.1908    6.9354    0.0000 C   0  0
   22.4799    5.7042    0.0000 C   0  0
   23.1908    6.1147    0.0000 C   0  0
   19.5994    7.2400    0.0000 P   0  0
   19.2373    6.6124    0.0000 O   0  5
   19.5994    7.9884    0.0000 O   0  0
   16.0111    5.8218    0.0000 C   0  0
   16.0111    5.0000    0.0000 O   0  0
   15.3005    6.2324    0.0000 C   0  0
   15.0284    7.3618    0.0000 C   0  0
   14.3121    6.9529    0.0000 C   0  0
   13.5958    7.3618    0.0000 C   0  0
   12.8794    6.9529    0.0000 C   0  0
   12.1631    7.3618    0.0000 C   0  0
   11.4468    6.9529    0.0000 C   0  0
   10.7305    7.3618    0.0000 C   0  0
   10.0142    6.9529    0.0000 C   0  0
    9.2979    7.3618    0.0000 C   0  0
    8.5816    6.9529    0.0000 C   0  0
    7.8653    7.3618    0.0000 C   0  0
    7.1489    6.9529    0.0000 C   0  0
    6.4326    7.3618    0.0000 C   0  0
    5.7163    6.9529    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020025

> <Synonyms>
LMGP01020025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26092

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020026

> <Synonyms>
LMGP01020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26093

> <Molecular_Formula>
C43H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020027

> <Synonyms>
LMGP01020027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26094

> <Molecular_Formula>
C43H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.567241

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0  1  0  0  0
   17.1721    7.3616    0.0000 C   0  0
   16.4613    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3629    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9355    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9355    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9070    6.9355    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9070    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7275    5.8218    0.0000 C   0  0
   16.7275    5.0000    0.0000 O   0  0
   15.7448    7.3619    0.0000 C   0  0
   15.0285    6.9530    0.0000 C   0  0
   14.3121    7.3619    0.0000 C   0  0
   13.5958    6.9530    0.0000 C   0  0
   12.8795    7.3619    0.0000 C   0  0
   12.1632    6.9530    0.0000 C   0  0
   11.4469    7.3619    0.0000 C   0  0
   10.7305    6.9530    0.0000 C   0  0
   10.0142    7.3619    0.0000 C   0  0
    9.2979    6.9530    0.0000 C   0  0
    8.5816    7.3619    0.0000 C   0  0
    7.8653    6.9530    0.0000 C   0  0
    7.1490    7.3619    0.0000 C   0  0
    6.4326    6.9530    0.0000 C   0  0
    5.7163    7.3619    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17  4  1  0
 14  6  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020028

> <Synonyms>
LMGP01020028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O

> <MMDid>
26095

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.8799    6.9521    0.0000 C   0  0  1  0  0  0
   17.1694    7.3610    0.0000 C   0  0
   16.4587    6.9521    0.0000 O   0  0
   17.4691    6.2415    0.0000 O   0  0
   18.5906    7.3623    0.0000 C   0  0
   19.3011    6.9521    0.0000 O   0  0
   21.0603    6.9350    0.0000 O   0  0
   21.7709    6.5247    0.0000 C   0  0
   22.4816    6.9350    0.0000 C   0  0
   23.1922    6.5247    0.0000 N   0  3
   23.9029    6.9350    0.0000 C   0  0
   23.1922    5.7040    0.0000 C   0  0
   23.9029    6.1144    0.0000 C   0  0
   20.3123    7.2395    0.0000 P   0  0
   19.9502    6.6121    0.0000 O   0  5
   20.3123    7.9878    0.0000 O   0  0
   16.7249    5.8216    0.0000 C   0  0
   16.7249    5.0000    0.0000 O   0  0
   16.0144    6.2320    0.0000 C   0  0
   15.2988    5.8216    0.0000 C   0  0
   14.5825    6.2323    0.0000 C   0  0
   13.8664    5.8216    0.0000 C   0  0
   13.1503    6.2323    0.0000 C   0  0
   12.4341    5.8216    0.0000 C   0  0
   11.7179    6.2323    0.0000 C   0  0
   11.0018    5.8216    0.0000 C   0  0
   10.2856    6.2323    0.0000 C   0  0
    9.5695    5.8216    0.0000 C   0  0
    8.8533    6.2323    0.0000 C   0  0
    8.1372    5.8216    0.0000 C   0  0
    7.4210    6.2323    0.0000 C   0  0
    6.7049    5.8216    0.0000 C   0  0
    5.9887    6.2323    0.0000 C   0  0
   15.7424    7.3613    0.0000 C   0  0
   15.0262    6.9526    0.0000 C   0  0
   14.3100    7.3613    0.0000 C   0  0
   13.5939    6.9526    0.0000 C   0  0
   12.8777    7.3613    0.0000 C   0  0
   12.1616    6.9526    0.0000 C   0  0
   11.4454    7.3613    0.0000 C   0  0
   10.7292    6.9526    0.0000 C   0  0
   10.0131    7.3613    0.0000 C   0  0
    9.2970    6.9526    0.0000 C   0  0
    8.5808    7.3613    0.0000 C   0  0
    7.8646    6.9526    0.0000 C   0  0
    7.1485    7.3613    0.0000 C   0  0
    6.4324    6.9526    0.0000 C   0  0
    5.7161    7.3613    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020029

> <Synonyms>
LMGP01020029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26096

> <Molecular_Formula>
C40H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.582891

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.8799    6.9521    0.0000 C   0  0
   17.1694    7.3610    0.0000 C   0  0
   16.4587    6.9521    0.0000 O   0  0
   17.4691    6.2415    0.0000 O   0  0
   18.5906    7.3623    0.0000 C   0  0
   19.3011    6.9521    0.0000 O   0  0
   21.0603    6.9350    0.0000 O   0  0
   21.7709    6.5247    0.0000 C   0  0
   22.4816    6.9350    0.0000 C   0  0
   23.1922    6.5247    0.0000 N   0  3
   23.9029    6.9350    0.0000 C   0  0
   23.1922    5.7040    0.0000 C   0  0
   23.9029    6.1144    0.0000 C   0  0
   20.3123    7.2395    0.0000 P   0  0
   19.9502    6.6121    0.0000 O   0  5
   20.3123    7.9878    0.0000 O   0  0
   16.7249    5.8216    0.0000 C   0  0
   16.7249    5.0000    0.0000 O   0  0
   16.0144    6.2320    0.0000 C   0  0
   15.2988    5.8216    0.0000 C   0  0
   14.5825    6.2323    0.0000 C   0  0
   13.8664    5.8216    0.0000 C   0  0
   13.1503    6.2323    0.0000 C   0  0
   12.4341    5.8216    0.0000 C   0  0
   11.7179    6.2323    0.0000 C   0  0
   11.0018    5.8216    0.0000 C   0  0
   10.2856    6.2323    0.0000 C   0  0
    9.5695    5.8216    0.0000 C   0  0
    8.8533    6.2323    0.0000 C   0  0
    8.1372    5.8216    0.0000 C   0  0
    7.4210    6.2323    0.0000 C   0  0
    6.7049    5.8216    0.0000 C   0  0
    5.9887    6.2323    0.0000 C   0  0
   15.7424    7.3613    0.0000 C   0  0
   15.0262    6.9526    0.0000 C   0  0
   14.3100    7.3613    0.0000 C   0  0
   13.5939    6.9526    0.0000 C   0  0
   12.8777    7.3613    0.0000 C   0  0
   12.1616    6.9526    0.0000 C   0  0
   11.4454    7.3613    0.0000 C   0  0
   10.7292    6.9526    0.0000 C   0  0
   10.0131    7.3613    0.0000 C   0  0
    9.2970    6.9526    0.0000 C   0  0
    8.5808    7.3613    0.0000 C   0  0
    7.8646    6.9526    0.0000 C   0  0
    7.1485    7.3613    0.0000 C   0  0
    6.4324    6.9526    0.0000 C   0  0
    5.7161    7.3613    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020030

> <Synonyms>
LMGP01020030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020030

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26097

> <Molecular_Formula>
C40H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.582891

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8791    6.9519    0.0000 C   0  0  1  0  0  0
   17.1687    7.3609    0.0000 C   0  0
   16.4580    6.9519    0.0000 O   0  0
   17.4685    6.2415    0.0000 O   0  0
   18.5898    7.3622    0.0000 C   0  0
   19.3003    6.9519    0.0000 O   0  0
   21.0594    6.9349    0.0000 O   0  0
   21.7700    6.5245    0.0000 C   0  0
   22.4806    6.9349    0.0000 C   0  0
   23.1912    6.5245    0.0000 N   0  3
   23.9018    6.9349    0.0000 C   0  0
   23.1912    5.7040    0.0000 C   0  0
   23.9018    6.1144    0.0000 C   0  0
   20.3114    7.2394    0.0000 P   0  0
   19.9494    6.6120    0.0000 O   0  5
   20.3114    7.9876    0.0000 O   0  0
   16.7242    5.8215    0.0000 C   0  0
   16.7242    5.0000    0.0000 O   0  0
   16.0137    6.2320    0.0000 C   0  0
   15.2981    5.8215    0.0000 C   0  0
   14.5821    6.2323    0.0000 C   0  0
   13.8660    5.8215    0.0000 C   0  0
   13.1499    6.2323    0.0000 C   0  0
   12.4337    5.8215    0.0000 C   0  0
   11.7176    6.2323    0.0000 C   0  0
   11.0015    5.8215    0.0000 C   0  0
   10.2854    6.2323    0.0000 C   0  0
    9.5692    5.8215    0.0000 C   0  0
    8.8531    6.2323    0.0000 C   0  0
    8.1370    5.8215    0.0000 C   0  0
    7.4209    6.2323    0.0000 C   0  0
    6.7048    5.8215    0.0000 C   0  0
    5.9886    6.2323    0.0000 C   0  0
    5.2725    5.8215    0.0000 C   0  0
   15.7417    7.3612    0.0000 C   0  0
   15.0257    6.9524    0.0000 C   0  0
   14.3096    7.3612    0.0000 C   0  0
   13.5934    6.9524    0.0000 C   0  0
   12.8773    7.3612    0.0000 C   0  0
   12.1612    6.9524    0.0000 C   0  0
   11.4451    7.3612    0.0000 C   0  0
   10.7290    6.9524    0.0000 C   0  0
   10.0128    7.3612    0.0000 C   0  0
    9.2967    6.9524    0.0000 C   0  0
    8.5806    7.3612    0.0000 C   0  0
    7.8645    6.9524    0.0000 C   0  0
    7.1484    7.3612    0.0000 C   0  0
    6.4322    6.9524    0.0000 C   0  0
    5.7161    7.3612    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020031

> <Synonyms>
LMGP01020031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26098

> <Molecular_Formula>
C41H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.598541

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   17.8791    6.9519    0.0000 C   0  0
   17.1687    7.3609    0.0000 C   0  0
   16.4580    6.9519    0.0000 O   0  0
   17.4685    6.2415    0.0000 O   0  0
   18.5898    7.3622    0.0000 C   0  0
   19.3003    6.9519    0.0000 O   0  0
   21.0594    6.9349    0.0000 O   0  0
   21.7700    6.5245    0.0000 C   0  0
   22.4806    6.9349    0.0000 C   0  0
   23.1912    6.5245    0.0000 N   0  3
   23.9018    6.9349    0.0000 C   0  0
   23.1912    5.7040    0.0000 C   0  0
   23.9018    6.1144    0.0000 C   0  0
   20.3114    7.2394    0.0000 P   0  0
   19.9494    6.6120    0.0000 O   0  5
   20.3114    7.9876    0.0000 O   0  0
   16.7242    5.8215    0.0000 C   0  0
   16.7242    5.0000    0.0000 O   0  0
   16.0137    6.2320    0.0000 C   0  0
   15.2981    5.8215    0.0000 C   0  0
   14.5821    6.2323    0.0000 C   0  0
   13.8660    5.8215    0.0000 C   0  0
   13.1499    6.2323    0.0000 C   0  0
   12.4337    5.8215    0.0000 C   0  0
   11.7176    6.2323    0.0000 C   0  0
   11.0015    5.8215    0.0000 C   0  0
   10.2854    6.2323    0.0000 C   0  0
    9.5692    5.8215    0.0000 C   0  0
    8.8531    6.2323    0.0000 C   0  0
    8.1370    5.8215    0.0000 C   0  0
    7.4209    6.2323    0.0000 C   0  0
    6.7048    5.8215    0.0000 C   0  0
    5.9886    6.2323    0.0000 C   0  0
    5.2725    5.8215    0.0000 C   0  0
   15.7417    7.3612    0.0000 C   0  0
   15.0257    6.9524    0.0000 C   0  0
   14.3096    7.3612    0.0000 C   0  0
   13.5934    6.9524    0.0000 C   0  0
   12.8773    7.3612    0.0000 C   0  0
   12.1612    6.9524    0.0000 C   0  0
   11.4451    7.3612    0.0000 C   0  0
   10.7290    6.9524    0.0000 C   0  0
   10.0128    7.3612    0.0000 C   0  0
    9.2967    6.9524    0.0000 C   0  0
    8.5806    7.3612    0.0000 C   0  0
    7.8645    6.9524    0.0000 C   0  0
    7.1484    7.3612    0.0000 C   0  0
    6.4322    6.9524    0.0000 C   0  0
    5.7161    7.3612    0.0000 C   0  0
    5.0000    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020032

> <Synonyms>
LMGP01020032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26099

> <Molecular_Formula>
C41H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.598541

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3226    6.9519    0.0000 C   0  0  1  0  0  0
   17.6121    7.3609    0.0000 C   0  0
   16.9015    6.9519    0.0000 O   0  0
   17.9119    6.2415    0.0000 O   0  0
   19.0332    7.3622    0.0000 C   0  0
   19.7437    6.9519    0.0000 O   0  0
   21.5028    6.9349    0.0000 O   0  0
   22.2133    6.5245    0.0000 C   0  0
   22.9239    6.9349    0.0000 C   0  0
   23.6344    6.5245    0.0000 N   0  3
   24.3450    6.9349    0.0000 C   0  0
   23.6344    5.7040    0.0000 C   0  0
   24.3450    6.1143    0.0000 C   0  0
   20.7547    7.2393    0.0000 P   0  0
   20.3928    6.6119    0.0000 O   0  5
   20.7547    7.9876    0.0000 O   0  0
   17.1676    5.8215    0.0000 C   0  0
   17.1676    5.0000    0.0000 O   0  0
   16.4572    6.2320    0.0000 C   0  0
   15.7416    5.8215    0.0000 C   0  0
   15.0255    6.2323    0.0000 C   0  0
   14.3093    5.8215    0.0000 C   0  0
   13.5932    6.2323    0.0000 C   0  0
   12.8771    5.8215    0.0000 C   0  0
   12.1610    6.2323    0.0000 C   0  0
   11.4449    5.8215    0.0000 C   0  0
   10.7289    6.2323    0.0000 C   0  0
   10.0128    5.8215    0.0000 C   0  0
    9.2967    6.2323    0.0000 C   0  0
    8.5806    5.8215    0.0000 C   0  0
    7.8644    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   16.1852    7.3612    0.0000 C   0  0
   15.4690    6.9524    0.0000 C   0  0
   14.7529    7.3612    0.0000 C   0  0
   14.0368    6.9524    0.0000 C   0  0
   13.3207    7.3612    0.0000 C   0  0
   12.6046    6.9524    0.0000 C   0  0
   11.8885    7.3612    0.0000 C   0  0
   11.1724    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
    9.7403    6.9524    0.0000 C   0  0
    9.0241    7.3612    0.0000 C   0  0
    8.3080    6.9524    0.0000 C   0  0
    7.5919    7.3612    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
    6.1597    7.3612    0.0000 C   0  0
    5.4436    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020033

> <Synonyms>
LMGP01020033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26100

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3227    6.9519    0.0000 C   0  0  2  0  0  0
   17.6122    7.3609    0.0000 C   0  0
   16.9016    6.9519    0.0000 O   0  0
   17.9120    6.2415    0.0000 O   0  0
   19.0333    7.3622    0.0000 C   0  0
   19.7438    6.9519    0.0000 O   0  0
   21.5029    6.9349    0.0000 O   0  0
   22.2134    6.5245    0.0000 C   0  0
   22.9241    6.9349    0.0000 C   0  0
   23.6346    6.5245    0.0000 N   0  3
   24.3452    6.9349    0.0000 C   0  0
   23.6346    5.7040    0.0000 C   0  0
   24.3452    6.1143    0.0000 C   0  0
   20.7548    7.2393    0.0000 P   0  0
   20.3929    6.6119    0.0000 O   0  0
   20.7548    7.9876    0.0000 O   0  0
   17.1677    5.8215    0.0000 C   0  0
   17.1677    5.0000    0.0000 O   0  0
   16.4573    6.2320    0.0000 C   0  0
   15.7417    5.8215    0.0000 C   0  0
   15.0256    6.2323    0.0000 C   0  0
   14.3094    5.8215    0.0000 C   0  0
   13.5933    6.2323    0.0000 C   0  0
   12.8772    5.8215    0.0000 C   0  0
   12.1611    6.2323    0.0000 C   0  0
   11.4450    5.8215    0.0000 C   0  0
   10.7289    6.2323    0.0000 C   0  0
   10.0128    5.8215    0.0000 C   0  0
    9.2967    6.2323    0.0000 C   0  0
    8.5806    5.8215    0.0000 C   0  0
    7.8644    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   16.1853    7.3612    0.0000 C   0  0
   15.4691    6.9524    0.0000 C   0  0
   14.7530    7.3612    0.0000 C   0  0
   14.0369    6.9524    0.0000 C   0  0
   13.3208    7.3612    0.0000 C   0  0
   12.6047    6.9524    0.0000 C   0  0
   11.8886    7.3612    0.0000 C   0  0
   11.1725    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
    9.7403    6.9524    0.0000 C   0  0
    9.0241    7.3612    0.0000 C   0  0
    8.3080    6.9524    0.0000 C   0  0
    7.5919    7.3612    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
    6.1597    7.3612    0.0000 C   0  0
    5.4436    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020034

> <Synonyms>
LMGP01020034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
26101

> <Molecular_Formula>
C42H87NO7P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
748.622565

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3226    6.9519    0.0000 C   0  0
   17.6121    7.3609    0.0000 C   0  0
   16.9015    6.9519    0.0000 O   0  0
   17.9119    6.2415    0.0000 O   0  0
   19.0332    7.3622    0.0000 C   0  0
   19.7437    6.9519    0.0000 O   0  0
   21.5028    6.9349    0.0000 O   0  0
   22.2133    6.5245    0.0000 C   0  0
   22.9239    6.9349    0.0000 C   0  0
   23.6344    6.5245    0.0000 N   0  3
   24.3450    6.9349    0.0000 C   0  0
   23.6344    5.7040    0.0000 C   0  0
   24.3450    6.1143    0.0000 C   0  0
   20.7547    7.2393    0.0000 P   0  0
   20.3928    6.6119    0.0000 O   0  5
   20.7547    7.9876    0.0000 O   0  0
   17.1676    5.8215    0.0000 C   0  0
   17.1676    5.0000    0.0000 O   0  0
   16.4572    6.2320    0.0000 C   0  0
   15.7416    5.8215    0.0000 C   0  0
   15.0255    6.2323    0.0000 C   0  0
   14.3093    5.8215    0.0000 C   0  0
   13.5932    6.2323    0.0000 C   0  0
   12.8771    5.8215    0.0000 C   0  0
   12.1610    6.2323    0.0000 C   0  0
   11.4449    5.8215    0.0000 C   0  0
   10.7289    6.2323    0.0000 C   0  0
   10.0128    5.8215    0.0000 C   0  0
    9.2967    6.2323    0.0000 C   0  0
    8.5806    5.8215    0.0000 C   0  0
    7.8644    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   16.1852    7.3612    0.0000 C   0  0
   15.4690    6.9524    0.0000 C   0  0
   14.7529    7.3612    0.0000 C   0  0
   14.0368    6.9524    0.0000 C   0  0
   13.3207    7.3612    0.0000 C   0  0
   12.6046    6.9524    0.0000 C   0  0
   11.8885    7.3612    0.0000 C   0  0
   11.1724    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
    9.7403    6.9524    0.0000 C   0  0
    9.0241    7.3612    0.0000 C   0  0
    8.3080    6.9524    0.0000 C   0  0
    7.5919    7.3612    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
    6.1597    7.3612    0.0000 C   0  0
    5.4436    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020035

> <Synonyms>
LMGP01020035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26102

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3226    6.9519    0.0000 C   0  0
   17.6121    7.3609    0.0000 C   0  0
   16.9015    6.9519    0.0000 O   0  0
   17.9119    6.2415    0.0000 O   0  0
   19.0332    7.3622    0.0000 C   0  0
   19.7437    6.9519    0.0000 O   0  0
   21.5028    6.9349    0.0000 O   0  0
   22.2133    6.5245    0.0000 C   0  0
   22.9239    6.9349    0.0000 C   0  0
   23.6344    6.5245    0.0000 N   0  3
   24.3450    6.9349    0.0000 C   0  0
   23.6344    5.7040    0.0000 C   0  0
   24.3450    6.1143    0.0000 C   0  0
   20.7547    7.2393    0.0000 P   0  0
   20.3928    6.6119    0.0000 O   0  5
   20.7547    7.9876    0.0000 O   0  0
   17.1676    5.8215    0.0000 C   0  0
   17.1676    5.0000    0.0000 O   0  0
   16.4572    6.2320    0.0000 C   0  0
   15.7416    5.8215    0.0000 C   0  0
   15.0255    6.2323    0.0000 C   0  0
   14.3093    5.8215    0.0000 C   0  0
   13.5932    6.2323    0.0000 C   0  0
   12.8771    5.8215    0.0000 C   0  0
   12.1610    6.2323    0.0000 C   0  0
   11.4449    5.8215    0.0000 C   0  0
   10.7289    6.2323    0.0000 C   0  0
   10.0128    5.8215    0.0000 C   0  0
    9.2967    6.2323    0.0000 C   0  0
    8.5806    5.8215    0.0000 C   0  0
    7.8644    6.2323    0.0000 C   0  0
    7.1483    5.8215    0.0000 C   0  0
    6.4322    6.2323    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
   16.1852    7.3612    0.0000 C   0  0
   15.4690    6.9524    0.0000 C   0  0
   14.7529    7.3612    0.0000 C   0  0
   14.0368    6.9524    0.0000 C   0  0
   13.3207    7.3612    0.0000 C   0  0
   12.6046    6.9524    0.0000 C   0  0
   11.8885    7.3612    0.0000 C   0  0
   11.1724    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
    9.7403    6.9524    0.0000 C   0  0
    9.0241    7.3612    0.0000 C   0  0
    8.3080    6.9524    0.0000 C   0  0
    7.5919    7.3612    0.0000 C   0  0
    6.8758    6.9524    0.0000 C   0  0
    6.1597    7.3612    0.0000 C   0  0
    5.4436    6.9524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020036

> <Synonyms>
LMGP01020036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26103

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3576    6.9570    0.0000 C   0  0  2  0  0  0
   17.6453    7.3670    0.0000 C   0  0
   16.9328    6.9570    0.0000 O   0  0
   17.9459    6.2447    0.0000 O   0  0
   19.0701    7.3683    0.0000 C   0  0
   19.7826    6.9570    0.0000 O   0  0
   21.5462    6.9399    0.0000 O   0  0
   22.2586    6.5285    0.0000 C   0  0
   22.9711    6.9399    0.0000 C   0  0
   23.6835    6.5285    0.0000 N   0  3
   24.3960    6.9399    0.0000 C   0  0
   23.6835    5.7058    0.0000 C   0  0
   24.3960    6.1173    0.0000 C   0  0
   20.7962    7.2452    0.0000 P   0  0
   20.4334    6.6161    0.0000 O   0  5
   20.7962    7.9955    0.0000 O   0  0
   17.1997    5.8237    0.0000 C   0  0
   17.1997    5.0000    0.0000 O   0  0
   16.4874    6.2352    0.0000 C   0  0
   15.7699    5.8237    0.0000 C   0  0
   15.0519    6.2355    0.0000 C   0  0
   14.3339    5.8237    0.0000 C   0  0
   13.6159    6.2355    0.0000 C   0  0
   12.8979    5.8237    0.0000 C   0  0
   12.1799    6.2355    0.0000 C   0  0
   11.4619    5.8237    0.0000 C   0  0
   10.7439    5.8237    0.0000 C   0  0
   10.0260    6.2355    0.0000 C   0  0
    9.3080    5.8237    0.0000 C   0  0
    8.5900    6.2355    0.0000 C   0  0
    7.8720    5.8237    0.0000 C   0  0
    7.1539    6.2355    0.0000 C   0  0
    6.4360    5.8237    0.0000 C   0  0
    5.7180    6.2355    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   16.2146    7.3673    0.0000 C   0  0
   15.4967    6.9575    0.0000 C   0  0
   14.7787    7.3673    0.0000 C   0  0
   14.0607    6.9575    0.0000 C   0  0
   13.3426    7.3673    0.0000 C   0  0
   12.6246    6.9575    0.0000 C   0  0
   11.9067    7.3673    0.0000 C   0  0
   11.1887    6.9575    0.0000 C   0  0
   10.4707    7.3673    0.0000 C   0  0
    9.7527    6.9575    0.0000 C   0  0
    9.0347    7.3673    0.0000 C   0  0
    8.3168    6.9575    0.0000 C   0  0
    7.5987    7.3673    0.0000 C   0  0
    6.8807    6.9575    0.0000 C   0  0
    6.1627    7.3673    0.0000 C   0  0
    5.4447    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020037

> <Synonyms>
LMGP01020037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26104

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3576    6.9570    0.0000 C   0  0
   17.6453    7.3670    0.0000 C   0  0
   16.9328    6.9570    0.0000 O   0  0
   17.9459    6.2447    0.0000 O   0  0
   19.0701    7.3683    0.0000 C   0  0
   19.7826    6.9570    0.0000 O   0  0
   21.5462    6.9399    0.0000 O   0  0
   22.2586    6.5285    0.0000 C   0  0
   22.9711    6.9399    0.0000 C   0  0
   23.6835    6.5285    0.0000 N   0  3
   24.3960    6.9399    0.0000 C   0  0
   23.6835    5.7058    0.0000 C   0  0
   24.3960    6.1173    0.0000 C   0  0
   20.7962    7.2452    0.0000 P   0  0
   20.4334    6.6161    0.0000 O   0  5
   20.7962    7.9955    0.0000 O   0  0
   17.1997    5.8237    0.0000 C   0  0
   17.1997    5.0000    0.0000 O   0  0
   16.4874    6.2352    0.0000 C   0  0
   15.7699    5.8237    0.0000 C   0  0
   15.0519    6.2355    0.0000 C   0  0
   14.3339    5.8237    0.0000 C   0  0
   13.6159    6.2355    0.0000 C   0  0
   12.8979    5.8237    0.0000 C   0  0
   12.1799    6.2355    0.0000 C   0  0
   11.4619    5.8237    0.0000 C   0  0
   10.7439    5.8237    0.0000 C   0  0
   10.0260    6.2355    0.0000 C   0  0
    9.3080    5.8237    0.0000 C   0  0
    8.5900    6.2355    0.0000 C   0  0
    7.8720    5.8237    0.0000 C   0  0
    7.1539    6.2355    0.0000 C   0  0
    6.4360    5.8237    0.0000 C   0  0
    5.7180    6.2355    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   16.2146    7.3673    0.0000 C   0  0
   15.4967    6.9575    0.0000 C   0  0
   14.7787    7.3673    0.0000 C   0  0
   14.0607    6.9575    0.0000 C   0  0
   13.3426    7.3673    0.0000 C   0  0
   12.6246    6.9575    0.0000 C   0  0
   11.9067    7.3673    0.0000 C   0  0
   11.1887    6.9575    0.0000 C   0  0
   10.4707    7.3673    0.0000 C   0  0
    9.7527    6.9575    0.0000 C   0  0
    9.0347    7.3673    0.0000 C   0  0
    8.3168    6.9575    0.0000 C   0  0
    7.5987    7.3673    0.0000 C   0  0
    6.8807    6.9575    0.0000 C   0  0
    6.1627    7.3673    0.0000 C   0  0
    5.4447    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020038

> <Synonyms>
LMGP01020038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26105

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3923    6.9621    0.0000 C   0  0
   17.6782    7.3732    0.0000 C   0  0
   16.9638    6.9621    0.0000 O   0  0
   17.9795    6.2480    0.0000 O   0  0
   19.1067    7.3745    0.0000 C   0  0
   19.8209    6.9621    0.0000 O   0  0
   21.5891    6.9450    0.0000 O   0  0
   22.3033    6.5325    0.0000 C   0  0
   23.0177    6.9450    0.0000 C   0  0
   23.7320    6.5325    0.0000 N   0  3
   24.4463    6.9450    0.0000 C   0  0
   23.7320    5.7077    0.0000 C   0  0
   24.4463    6.1202    0.0000 C   0  0
   20.8371    7.2510    0.0000 P   0  0
   20.4733    6.6204    0.0000 O   0  5
   20.8371    8.0032    0.0000 O   0  0
   17.2314    5.8258    0.0000 C   0  0
   17.2314    5.0000    0.0000 O   0  0
   16.5172    6.2385    0.0000 C   0  0
   15.7978    5.8258    0.0000 C   0  0
   15.0780    6.2388    0.0000 C   0  0
   14.3581    5.8258    0.0000 C   0  0
   13.6383    6.2388    0.0000 C   0  0
   12.9184    5.8258    0.0000 C   0  0
   12.1986    6.2388    0.0000 C   0  0
   11.4787    5.8258    0.0000 C   0  0
   10.7588    5.8258    0.0000 C   0  0
   10.0390    6.2388    0.0000 C   0  0
    9.3191    5.8258    0.0000 C   0  0
    8.5993    5.8258    0.0000 C   0  0
    7.8794    6.2388    0.0000 C   0  0
    7.1596    5.8258    0.0000 C   0  0
    6.4397    6.2388    0.0000 C   0  0
    5.7199    5.8258    0.0000 C   0  0
    5.0000    6.2388    0.0000 C   0  0
   16.2438    7.3735    0.0000 C   0  0
   15.5239    6.9626    0.0000 C   0  0
   14.8040    7.3735    0.0000 C   0  0
   14.0842    6.9626    0.0000 C   0  0
   13.3643    7.3735    0.0000 C   0  0
   12.6445    6.9626    0.0000 C   0  0
   11.9246    7.3735    0.0000 C   0  0
   11.2048    6.9626    0.0000 C   0  0
   10.4849    7.3735    0.0000 C   0  0
    9.7650    6.9626    0.0000 C   0  0
    9.0452    7.3735    0.0000 C   0  0
    8.3253    6.9626    0.0000 C   0  0
    7.6055    7.3735    0.0000 C   0  0
    6.8856    6.9626    0.0000 C   0  0
    6.1658    7.3735    0.0000 C   0  0
    5.4459    6.9626    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020040

> <Synonyms>
LMGP01020040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020040

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26106

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.4276    6.9673    0.0000 C   0  0  1  0  0  0
   17.7116    7.3794    0.0000 C   0  0
   16.9954    6.9673    0.0000 O   0  0
   18.0137    6.2512    0.0000 O   0  0
   19.1439    7.3808    0.0000 C   0  0
   19.8601    6.9673    0.0000 O   0  0
   21.6330    6.9501    0.0000 O   0  0
   22.3491    6.5365    0.0000 C   0  0
   23.0653    6.9501    0.0000 C   0  0
   23.7815    6.5365    0.0000 N   0  3
   24.4977    6.9501    0.0000 C   0  0
   23.7815    5.7095    0.0000 C   0  0
   24.4977    6.1231    0.0000 C   0  0
   20.8791    7.2570    0.0000 P   0  0
   20.5143    6.6246    0.0000 O   0  5
   20.8791    8.0112    0.0000 O   0  0
   17.2636    5.8280    0.0000 C   0  0
   17.2636    5.0000    0.0000 O   0  0
   16.5476    6.2417    0.0000 C   0  0
   15.8264    5.8280    0.0000 C   0  0
   15.1046    6.2420    0.0000 C   0  0
   14.3829    5.8280    0.0000 C   0  0
   13.6610    6.2420    0.0000 C   0  0
   12.9393    6.2420    0.0000 C   0  0
   12.2175    5.8280    0.0000 C   0  0
   11.4958    6.2420    0.0000 C   0  0
   10.7740    6.2420    0.0000 C   0  0
   10.0523    5.8280    0.0000 C   0  0
    9.3306    6.2420    0.0000 C   0  0
    8.6088    6.2420    0.0000 C   0  0
    7.8870    5.8280    0.0000 C   0  0
    7.1652    6.2420    0.0000 C   0  0
    6.4435    5.8280    0.0000 C   0  0
    5.7217    6.2420    0.0000 C   0  0
    5.0000    5.8280    0.0000 C   0  0
   16.2734    7.3797    0.0000 C   0  0
   15.5517    6.9678    0.0000 C   0  0
   14.8299    7.3797    0.0000 C   0  0
   14.1082    6.9678    0.0000 C   0  0
   13.3864    7.3797    0.0000 C   0  0
   12.6646    6.9678    0.0000 C   0  0
   11.9429    7.3797    0.0000 C   0  0
   11.2211    6.9678    0.0000 C   0  0
   10.4994    7.3797    0.0000 C   0  0
    9.7776    6.9678    0.0000 C   0  0
    9.0559    7.3797    0.0000 C   0  0
    8.3342    6.9678    0.0000 C   0  0
    7.6123    7.3797    0.0000 C   0  0
    6.8906    6.9678    0.0000 C   0  0
    6.1688    7.3797    0.0000 C   0  0
    5.4471    6.9678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020041

> <Synonyms>
LMGP01020041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26107

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.4276    6.9673    0.0000 C   0  0  1  0  0  0
   17.7116    7.3794    0.0000 C   0  0
   16.9954    6.9673    0.0000 O   0  0
   18.0137    6.2512    0.0000 O   0  0
   19.1439    7.3808    0.0000 C   0  0
   19.8601    6.9673    0.0000 O   0  0
   21.6330    6.9501    0.0000 O   0  0
   22.3491    6.5365    0.0000 C   0  0
   23.0653    6.9501    0.0000 C   0  0
   23.7815    6.5365    0.0000 N   0  3
   24.4977    6.9501    0.0000 C   0  0
   23.7815    5.7095    0.0000 C   0  0
   24.4977    6.1231    0.0000 C   0  0
   20.8791    7.2570    0.0000 P   0  0
   20.5143    6.6246    0.0000 O   0  5
   20.8791    8.0112    0.0000 O   0  0
   17.2636    5.8280    0.0000 C   0  0
   17.2636    5.0000    0.0000 O   0  0
   16.5476    6.2417    0.0000 C   0  0
   15.8264    5.8280    0.0000 C   0  0
   15.1046    6.2420    0.0000 C   0  0
   14.3829    5.8280    0.0000 C   0  0
   13.6610    6.2420    0.0000 C   0  0
   12.9393    5.8280    0.0000 C   0  0
   12.2175    6.2420    0.0000 C   0  0
   11.4958    5.8280    0.0000 C   0  0
   10.7740    5.8280    0.0000 C   0  0
   10.0523    6.2420    0.0000 C   0  0
    9.3306    5.8280    0.0000 C   0  0
    8.6088    5.8280    0.0000 C   0  0
    7.8870    6.2420    0.0000 C   0  0
    7.1652    5.8280    0.0000 C   0  0
    6.4435    5.8280    0.0000 C   0  0
    5.7217    6.2420    0.0000 C   0  0
    5.0000    5.8280    0.0000 C   0  0
   16.2734    7.3797    0.0000 C   0  0
   15.5517    6.9678    0.0000 C   0  0
   14.8299    7.3797    0.0000 C   0  0
   14.1082    6.9678    0.0000 C   0  0
   13.3864    7.3797    0.0000 C   0  0
   12.6646    6.9678    0.0000 C   0  0
   11.9429    7.3797    0.0000 C   0  0
   11.2211    6.9678    0.0000 C   0  0
   10.4994    7.3797    0.0000 C   0  0
    9.7776    6.9678    0.0000 C   0  0
    9.0559    7.3797    0.0000 C   0  0
    8.3342    6.9678    0.0000 C   0  0
    7.6123    7.3797    0.0000 C   0  0
    6.8906    6.9678    0.0000 C   0  0
    6.1688    7.3797    0.0000 C   0  0
    5.4471    6.9678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020042

> <Synonyms>
LMGP01020042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020042

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26108

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.4276    6.9673    0.0000 C   0  0  2  0  0  0
   17.7116    7.3794    0.0000 C   0  0
   16.9954    6.9673    0.0000 O   0  0
   18.0137    6.2512    0.0000 O   0  0
   19.1439    7.3808    0.0000 C   0  0
   19.8601    6.9673    0.0000 O   0  0
   21.6330    6.9501    0.0000 O   0  0
   22.3491    6.5365    0.0000 C   0  0
   23.0653    6.9501    0.0000 C   0  0
   23.7815    6.5365    0.0000 N   0  3
   24.4977    6.9501    0.0000 C   0  0
   23.7815    5.7095    0.0000 C   0  0
   24.4977    6.1231    0.0000 C   0  0
   20.8791    7.2570    0.0000 P   0  0
   20.5143    6.6246    0.0000 O   0  5
   20.8791    8.0112    0.0000 O   0  0
   17.2636    5.8280    0.0000 C   0  0
   17.2636    5.0000    0.0000 O   0  0
   16.5476    6.2417    0.0000 C   0  0
   15.8264    5.8280    0.0000 C   0  0
   15.1046    6.2420    0.0000 C   0  0
   14.3829    5.8280    0.0000 C   0  0
   13.6610    6.2420    0.0000 C   0  0
   12.9393    5.8280    0.0000 C   0  0
   12.2175    6.2420    0.0000 C   0  0
   11.4958    5.8280    0.0000 C   0  0
   10.7740    5.8280    0.0000 C   0  0
   10.0523    6.2420    0.0000 C   0  0
    9.3306    5.8280    0.0000 C   0  0
    8.6088    5.8280    0.0000 C   0  0
    7.8870    6.2420    0.0000 C   0  0
    7.1652    5.8280    0.0000 C   0  0
    6.4435    5.8280    0.0000 C   0  0
    5.7217    6.2420    0.0000 C   0  0
    5.0000    5.8280    0.0000 C   0  0
   16.2734    7.3797    0.0000 C   0  0
   15.5517    6.9678    0.0000 C   0  0
   14.8299    7.3797    0.0000 C   0  0
   14.1082    6.9678    0.0000 C   0  0
   13.3864    7.3797    0.0000 C   0  0
   12.6646    6.9678    0.0000 C   0  0
   11.9429    7.3797    0.0000 C   0  0
   11.2211    6.9678    0.0000 C   0  0
   10.4994    7.3797    0.0000 C   0  0
    9.7776    6.9678    0.0000 C   0  0
    9.0559    7.3797    0.0000 C   0  0
    8.3342    6.9678    0.0000 C   0  0
    7.6123    7.3797    0.0000 C   0  0
    6.8906    6.9678    0.0000 C   0  0
    6.1688    7.3797    0.0000 C   0  0
    5.4471    6.9678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020043

> <Synonyms>
LMGP01020043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020043

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26109

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.9958    6.9459    0.0000 C   0  0  1  0  0  0
   18.2876    7.3537    0.0000 C   0  0
   17.5791    6.9459    0.0000 O   0  0
   18.5864    6.2377    0.0000 O   0  0
   19.7043    7.3549    0.0000 C   0  0
   20.4127    6.9459    0.0000 O   0  0
   22.1663    6.9290    0.0000 O   0  0
   22.8747    6.5199    0.0000 C   0  0
   23.5832    6.9290    0.0000 C   0  0
   24.2915    6.5199    0.0000 N   0  3
   25.0000    6.9290    0.0000 C   0  0
   24.2915    5.7018    0.0000 C   0  0
   25.0000    6.1109    0.0000 C   0  0
   21.4206    7.2325    0.0000 P   0  0
   21.0598    6.6070    0.0000 O   0  5
   21.4206    7.9784    0.0000 O   0  0
   17.8444    5.8190    0.0000 C   0  0
   17.8444    5.0000    0.0000 O   0  0
   17.1362    6.2282    0.0000 C   0  0
   16.4227    5.8190    0.0000 C   0  0
   15.7088    6.2285    0.0000 C   0  0
   14.9949    5.8190    0.0000 C   0  0
   14.2810    6.2285    0.0000 C   0  0
   13.5671    5.8190    0.0000 C   0  0
   12.8531    6.2285    0.0000 C   0  0
   12.1392    5.8190    0.0000 C   0  0
   11.4253    6.2285    0.0000 C   0  0
   10.7114    5.8190    0.0000 C   0  0
    9.9974    6.2285    0.0000 C   0  0
    9.2835    5.8190    0.0000 C   0  0
    8.5696    6.2285    0.0000 C   0  0
    7.8557    5.8190    0.0000 C   0  0
    7.1418    6.2285    0.0000 C   0  0
    6.4278    5.8190    0.0000 C   0  0
    5.7139    6.2285    0.0000 C   0  0
    5.0000    5.8190    0.0000 C   0  0
   16.8650    7.3540    0.0000 C   0  0
   16.1510    6.9464    0.0000 C   0  0
   15.4371    7.3540    0.0000 C   0  0
   14.7232    6.9464    0.0000 C   0  0
   14.0093    7.3540    0.0000 C   0  0
   13.2954    6.9464    0.0000 C   0  0
   12.5814    7.3540    0.0000 C   0  0
   11.8675    6.9464    0.0000 C   0  0
   11.1536    7.3540    0.0000 C   0  0
   10.4397    6.9464    0.0000 C   0  0
    9.7258    7.3540    0.0000 C   0  0
    9.0118    6.9464    0.0000 C   0  0
    8.2979    7.3540    0.0000 C   0  0
    7.5840    6.9464    0.0000 C   0  0
    6.8701    7.3540    0.0000 C   0  0
    6.1562    6.9464    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020044

> <Synonyms>
LMGP01020044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020044

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26110

> <Molecular_Formula>
C43H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.629841

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.9958    6.9459    0.0000 C   0  0
   18.2876    7.3537    0.0000 C   0  0
   17.5791    6.9459    0.0000 O   0  0
   18.5864    6.2377    0.0000 O   0  0
   19.7043    7.3549    0.0000 C   0  0
   20.4127    6.9459    0.0000 O   0  0
   22.1663    6.9290    0.0000 O   0  0
   22.8747    6.5199    0.0000 C   0  0
   23.5832    6.9290    0.0000 C   0  0
   24.2915    6.5199    0.0000 N   0  3
   25.0000    6.9290    0.0000 C   0  0
   24.2915    5.7018    0.0000 C   0  0
   25.0000    6.1109    0.0000 C   0  0
   21.4206    7.2325    0.0000 P   0  0
   21.0598    6.6070    0.0000 O   0  5
   21.4206    7.9784    0.0000 O   0  0
   17.8444    5.8190    0.0000 C   0  0
   17.8444    5.0000    0.0000 O   0  0
   17.1362    6.2282    0.0000 C   0  0
   16.4227    5.8190    0.0000 C   0  0
   15.7088    6.2285    0.0000 C   0  0
   14.9949    5.8190    0.0000 C   0  0
   14.2810    6.2285    0.0000 C   0  0
   13.5671    5.8190    0.0000 C   0  0
   12.8531    6.2285    0.0000 C   0  0
   12.1392    5.8190    0.0000 C   0  0
   11.4253    6.2285    0.0000 C   0  0
   10.7114    5.8190    0.0000 C   0  0
    9.9974    6.2285    0.0000 C   0  0
    9.2835    5.8190    0.0000 C   0  0
    8.5696    6.2285    0.0000 C   0  0
    7.8557    5.8190    0.0000 C   0  0
    7.1418    6.2285    0.0000 C   0  0
    6.4278    5.8190    0.0000 C   0  0
    5.7139    6.2285    0.0000 C   0  0
    5.0000    5.8190    0.0000 C   0  0
   16.8650    7.3540    0.0000 C   0  0
   16.1510    6.9464    0.0000 C   0  0
   15.4371    7.3540    0.0000 C   0  0
   14.7232    6.9464    0.0000 C   0  0
   14.0093    7.3540    0.0000 C   0  0
   13.2954    6.9464    0.0000 C   0  0
   12.5814    7.3540    0.0000 C   0  0
   11.8675    6.9464    0.0000 C   0  0
   11.1536    7.3540    0.0000 C   0  0
   10.4397    6.9464    0.0000 C   0  0
    9.7258    7.3540    0.0000 C   0  0
    9.0118    6.9464    0.0000 C   0  0
    8.2979    7.3540    0.0000 C   0  0
    7.5840    6.9464    0.0000 C   0  0
    6.8701    7.3540    0.0000 C   0  0
    6.1562    6.9464    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020045

> <Synonyms>
LMGP01020045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020045

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26111

> <Molecular_Formula>
C43H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.629841

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0  1  0  0  0
   17.1721    7.3616    0.0000 C   0  0
   16.4613    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3629    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9355    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9355    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9070    6.9355    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9070    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7275    5.8218    0.0000 C   0  0
   16.7275    5.0000    0.0000 O   0  0
   16.0169    6.2324    0.0000 C   0  0
   15.7448    7.3619    0.0000 C   0  0
   15.0285    6.9530    0.0000 C   0  0
   14.3121    7.3619    0.0000 C   0  0
   13.5958    6.9530    0.0000 C   0  0
   12.8795    7.3619    0.0000 C   0  0
   12.1632    6.9530    0.0000 C   0  0
   11.4469    7.3619    0.0000 C   0  0
   10.7305    6.9530    0.0000 C   0  0
   10.0142    7.3619    0.0000 C   0  0
    9.2979    6.9530    0.0000 C   0  0
    8.5816    7.3619    0.0000 C   0  0
    7.8653    6.9530    0.0000 C   0  0
    7.1490    7.3619    0.0000 C   0  0
    6.4326    6.9530    0.0000 C   0  0
    5.7163    7.3619    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020046

> <Synonyms>
LMGP01020046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26112

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0  2  0  0  0
   17.1721    7.3616    0.0000 C   0  0
   16.4613    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3629    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9355    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9355    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9070    6.9355    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9070    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7275    5.8218    0.0000 C   0  0
   16.7275    5.0000    0.0000 O   0  0
   16.0169    6.2324    0.0000 C   0  0
   15.7448    7.3619    0.0000 C   0  0
   15.0285    6.9530    0.0000 C   0  0
   14.3121    7.3619    0.0000 C   0  0
   13.5958    6.9530    0.0000 C   0  0
   12.8795    7.3619    0.0000 C   0  0
   12.1632    6.9530    0.0000 C   0  0
   11.4469    7.3619    0.0000 C   0  0
   10.7305    6.9530    0.0000 C   0  0
   10.0142    7.3619    0.0000 C   0  0
    9.2979    6.9530    0.0000 C   0  0
    8.5816    7.3619    0.0000 C   0  0
    7.8653    6.9530    0.0000 C   0  0
    7.1490    7.3619    0.0000 C   0  0
    6.4326    6.9530    0.0000 C   0  0
    5.7163    7.3619    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020047

> <Synonyms>
LMGP01020047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020047

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26113

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0
   17.1721    7.3616    0.0000 C   0  0
   16.4613    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3629    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9355    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9355    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9070    6.9355    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9070    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7275    5.8218    0.0000 C   0  0
   16.7275    5.0000    0.0000 O   0  0
   16.0169    6.2324    0.0000 C   0  0
   15.7448    7.3619    0.0000 C   0  0
   15.0285    6.9530    0.0000 C   0  0
   14.3121    7.3619    0.0000 C   0  0
   13.5958    6.9530    0.0000 C   0  0
   12.8795    7.3619    0.0000 C   0  0
   12.1632    6.9530    0.0000 C   0  0
   11.4469    7.3619    0.0000 C   0  0
   10.7305    6.9530    0.0000 C   0  0
   10.0142    7.3619    0.0000 C   0  0
    9.2979    6.9530    0.0000 C   0  0
    8.5816    7.3619    0.0000 C   0  0
    7.8653    6.9530    0.0000 C   0  0
    7.1490    7.3619    0.0000 C   0  0
    6.4326    6.9530    0.0000 C   0  0
    5.7163    7.3619    0.0000 C   0  0
    5.0000    6.9530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMGP01020048
DB02261

> <Synonyms>
LMGP01020048
Platelet Activating Factor

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGP01020048

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26114

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020051

> <Synonyms>
LMGP01020051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020051

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26115

> <Molecular_Formula>
C44H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.645491

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    5.7908    0.0000 C   0  0
   11.2038    6.1862    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    6.1862    0.0000 C   0  0
    7.7573    5.7908    0.0000 C   0  0
    7.0679    6.1862    0.0000 C   0  0
    6.3786    5.7908    0.0000 C   0  0
    5.6893    6.1862    0.0000 C   0  0
    5.0000    5.7908    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020052

> <Synonyms>
LMGP01020052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC

> <MMDid>
26116

> <Molecular_Formula>
C44H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.629841

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    6.1862    0.0000 C   0  0
   11.8932    5.7908    0.0000 C   0  0
   11.2038    6.1862    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    6.1862    0.0000 C   0  0
    7.7573    5.7908    0.0000 C   0  0
    7.0679    6.1862    0.0000 C   0  0
    6.3786    5.7908    0.0000 C   0  0
    5.6893    6.1862    0.0000 C   0  0
    5.0000    5.7908    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020053

> <Synonyms>
LMGP01020053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020053

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26117

> <Molecular_Formula>
C44H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020054

> <Synonyms>
LMGP01020054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020054

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
26118

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020055

> <Synonyms>
LMGP01020055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020055

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
26119

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020056

> <Synonyms>
LMGP01020056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020056

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26120

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020057

> <Synonyms>
LMGP01020057

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020057

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26121

> <Molecular_Formula>
C44H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.582891

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    5.7908    0.0000 C   0  0
    5.6893    6.1862    0.0000 C   0  0
    5.0000    5.7908    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020058

> <Synonyms>
LMGP01020058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020058

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26122

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.3959    6.8163    0.0000 C   0  0
   18.7348    7.1968    0.0000 C   0  0
   18.0736    6.8163    0.0000 O   0  0
   19.0138    6.1552    0.0000 O   0  0
   20.0572    7.1980    0.0000 C   0  0
   20.7183    6.8163    0.0000 O   0  0
   22.3552    6.8004    0.0000 O   0  0
   23.0163    6.4186    0.0000 C   0  0
   23.6776    6.8004    0.0000 C   0  0
   24.3387    6.4186    0.0000 N   0  3
   25.0000    6.8004    0.0000 C   0  0
   24.3387    5.6551    0.0000 C   0  0
   25.0000    6.0369    0.0000 C   0  0
   21.6591    7.0837    0.0000 P   0  0
   21.3223    6.4999    0.0000 O   0  5
   21.6591    7.7800    0.0000 O   0  0
   18.3212    5.7644    0.0000 C   0  0
   18.3212    5.0000    0.0000 O   0  0
   17.6602    6.1464    0.0000 C   0  0
   16.9943    5.7644    0.0000 C   0  0
   16.3279    6.1467    0.0000 C   0  0
   15.6616    5.7644    0.0000 C   0  0
   14.9952    6.1467    0.0000 C   0  0
   14.3289    5.7644    0.0000 C   0  0
   13.6625    6.1467    0.0000 C   0  0
   12.9962    5.7644    0.0000 C   0  0
   12.3298    6.1467    0.0000 C   0  0
   11.6635    5.7644    0.0000 C   0  0
   10.9971    6.1467    0.0000 C   0  0
   10.3308    5.7644    0.0000 C   0  0
    9.6644    6.1467    0.0000 C   0  0
    8.9981    5.7644    0.0000 C   0  0
    8.3317    6.1467    0.0000 C   0  0
    7.6654    5.7644    0.0000 C   0  0
    6.9990    6.1467    0.0000 C   0  0
    6.3327    5.7644    0.0000 C   0  0
    5.6663    6.1467    0.0000 C   0  0
    5.0000    5.7644    0.0000 C   0  0
   17.4070    7.1971    0.0000 C   0  0
   16.7407    6.8167    0.0000 C   0  0
   16.0743    7.1971    0.0000 C   0  0
   15.4080    6.8167    0.0000 C   0  0
   14.7417    7.1971    0.0000 C   0  0
   14.0753    6.8167    0.0000 C   0  0
   13.4090    7.1971    0.0000 C   0  0
   12.7426    6.8167    0.0000 C   0  0
   12.0763    7.1971    0.0000 C   0  0
   11.4099    6.8167    0.0000 C   0  0
   10.7436    7.1971    0.0000 C   0  0
   10.0772    6.8167    0.0000 C   0  0
    9.4109    7.1971    0.0000 C   0  0
    8.7445    6.8167    0.0000 C   0  0
    8.0782    7.1971    0.0000 C   0  0
    7.4118    6.8167    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  3 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020059

> <Synonyms>
LMGP01020059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020059

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26123

> <Molecular_Formula>
C45H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.661141

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020060

> <Synonyms>
LMGP01020060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020060

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26124

> <Molecular_Formula>
C46H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.676791

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020061

> <Synonyms>
LMGP01020061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020061

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26125

> <Molecular_Formula>
C46H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.676791

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    5.7398    0.0000 C   0  0
   13.3832    6.1097    0.0000 C   0  0
   12.7384    5.7398    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    5.7398    0.0000 C   0  0
    9.5140    6.1097    0.0000 C   0  0
    8.8692    5.7398    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020062

> <Synonyms>
LMGP01020062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020062

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26126

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    5.7398    0.0000 C   0  0
   13.3832    6.1097    0.0000 C   0  0
   12.7384    5.7398    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    5.7398    0.0000 C   0  0
    9.5140    6.1097    0.0000 C   0  0
    8.8692    5.7398    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    5.7398    0.0000 C   0  0
    5.6449    6.1097    0.0000 C   0  0
    5.0000    5.7398    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020063

> <Synonyms>
LMGP01020063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020063

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26127

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    6.1097    0.0000 C   0  0
   15.3178    5.7398    0.0000 C   0  0
   14.6730    6.1097    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    6.1097    0.0000 C   0  0
   11.4486    5.7398    0.0000 C   0  0
   10.8038    6.1097    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    6.1097    0.0000 C   0  0
    7.5795    5.7398    0.0000 C   0  0
    6.9346    6.1097    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020064

> <Synonyms>
LMGP01020064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020064

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26128

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    6.1097    0.0000 C   0  0
   15.3178    5.7398    0.0000 C   0  0
   14.6730    6.1097    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    6.1097    0.0000 C   0  0
   11.4486    5.7398    0.0000 C   0  0
   10.8038    6.1097    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    6.1097    0.0000 C   0  0
    7.5795    5.7398    0.0000 C   0  0
    6.9346    6.1097    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020065

> <Synonyms>
LMGP01020065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020065

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26129

> <Molecular_Formula>
C46H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.582891

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    5.7398    0.0000 C   0  0
   13.3832    6.1097    0.0000 C   0  0
   12.7384    5.7398    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    5.7398    0.0000 C   0  0
    9.5140    6.1097    0.0000 C   0  0
    8.8692    5.7398    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    5.7398    0.0000 C   0  0
    5.6449    6.1097    0.0000 C   0  0
    5.0000    5.7398    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020066

> <Synonyms>
LMGP01020066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020066

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26130

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.1962    6.5569    0.0000 C   0  0
   19.6295    6.8831    0.0000 C   0  0
   19.0627    6.5569    0.0000 O   0  0
   19.8686    5.9902    0.0000 O   0  0
   20.7630    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
   22.7328    6.5433    0.0000 O   0  0
   23.2996    6.2160    0.0000 C   0  0
   23.8664    6.5433    0.0000 C   0  0
   24.4332    6.2160    0.0000 N   0  3
   25.0000    6.5433    0.0000 C   0  0
   24.4332    5.5615    0.0000 C   0  0
   25.0000    5.8888    0.0000 C   0  0
   22.1362    6.7862    0.0000 P   0  0
   21.8475    6.2857    0.0000 O   0  5
   22.1362    7.3830    0.0000 O   0  0
   19.2750    5.6553    0.0000 C   0  0
   19.2750    5.0000    0.0000 O   0  0
   18.7083    5.9827    0.0000 C   0  0
   18.1375    5.6553    0.0000 C   0  0
   17.5663    5.9829    0.0000 C   0  0
   16.9951    5.6553    0.0000 C   0  0
   16.4239    5.9829    0.0000 C   0  0
   15.8527    5.6553    0.0000 C   0  0
   15.2815    5.9829    0.0000 C   0  0
   14.7103    5.6553    0.0000 C   0  0
   14.1391    5.9829    0.0000 C   0  0
   13.5679    5.6553    0.0000 C   0  0
   12.9967    5.9829    0.0000 C   0  0
   12.4255    5.6553    0.0000 C   0  0
   11.8543    5.9829    0.0000 C   0  0
   11.2831    5.6553    0.0000 C   0  0
   10.7120    5.9829    0.0000 C   0  0
   10.1408    5.6553    0.0000 C   0  0
    9.5696    5.9829    0.0000 C   0  0
    8.9984    5.6553    0.0000 C   0  0
    8.4272    5.9829    0.0000 C   0  0
    7.8560    5.6553    0.0000 C   0  0
    7.2848    5.9829    0.0000 C   0  0
    6.7136    5.6553    0.0000 C   0  0
    6.1424    5.9829    0.0000 C   0  0
    5.5712    5.6553    0.0000 C   0  0
    5.0000    5.9829    0.0000 C   0  0
   18.4913    6.8834    0.0000 C   0  0
   17.9201    6.5573    0.0000 C   0  0
   17.3489    6.8834    0.0000 C   0  0
   16.7777    6.5573    0.0000 C   0  0
   16.2065    6.8834    0.0000 C   0  0
   15.6353    6.5573    0.0000 C   0  0
   15.0641    6.8834    0.0000 C   0  0
   14.4929    6.5573    0.0000 C   0  0
   13.9218    6.8834    0.0000 C   0  0
   13.3506    6.5573    0.0000 C   0  0
   12.7794    6.8834    0.0000 C   0  0
   12.2082    6.5573    0.0000 C   0  0
   11.6370    6.8834    0.0000 C   0  0
   11.0658    6.5573    0.0000 C   0  0
   10.4946    6.8834    0.0000 C   0  0
    9.9234    6.5573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020067

> <Synonyms>
LMGP01020067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020067

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26131

> <Molecular_Formula>
C50H102NO7P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.739391

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0  1  0  0  0
   17.1721    7.3615    0.0000 C   0  0
   16.4612    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3628    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9354    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9354    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9071    6.9354    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9071    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7274    5.8218    0.0000 C   0  0
   16.7274    5.0000    0.0000 O   0  0
   16.0168    6.2324    0.0000 C   0  0
   15.3010    5.8218    0.0000 C   0  0
   15.7447    7.3618    0.0000 C   0  0
   15.0284    6.9529    0.0000 C   0  0
   14.3121    7.3618    0.0000 C   0  0
   13.5958    6.9529    0.0000 C   0  0
   12.8794    7.3618    0.0000 C   0  0
   12.1631    6.9529    0.0000 C   0  0
   11.4468    7.3618    0.0000 C   0  0
   10.7305    6.9529    0.0000 C   0  0
   10.0142    7.3618    0.0000 C   0  0
    9.2979    6.9529    0.0000 C   0  0
    8.5816    7.3618    0.0000 C   0  0
    7.8653    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020068

> <Synonyms>
LMGP01020068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
26132

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0
   17.1721    7.3615    0.0000 C   0  0
   16.4612    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3628    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9354    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9354    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9071    6.9354    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9071    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7274    5.8218    0.0000 C   0  0
   16.7274    5.0000    0.0000 O   0  0
   16.0168    6.2324    0.0000 C   0  0
   15.3010    5.8218    0.0000 C   0  0
   15.7447    7.3618    0.0000 C   0  0
   15.0284    6.9529    0.0000 C   0  0
   14.3121    7.3618    0.0000 C   0  0
   13.5958    6.9529    0.0000 C   0  0
   12.8794    7.3618    0.0000 C   0  0
   12.1631    6.9529    0.0000 C   0  0
   11.4468    7.3618    0.0000 C   0  0
   10.7305    6.9529    0.0000 C   0  0
   10.0142    7.3618    0.0000 C   0  0
    9.2979    6.9529    0.0000 C   0  0
    8.5816    7.3618    0.0000 C   0  0
    7.8653    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020069

> <Synonyms>
LMGP01020069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020069

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
26133

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0  1  0  0  0
   17.1721    7.3615    0.0000 C   0  0
   16.4612    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3628    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9354    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9354    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9071    6.9354    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9071    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7274    5.8218    0.0000 C   0  0
   16.7274    5.0000    0.0000 O   0  0
   16.0168    6.2324    0.0000 C   0  0
   15.3010    5.8218    0.0000 C   0  0
   15.7447    7.3618    0.0000 C   0  0
   15.0284    6.9529    0.0000 C   0  0
   14.3121    7.3618    0.0000 C   0  0
   13.5958    6.9529    0.0000 C   0  0
   12.8794    7.3618    0.0000 C   0  0
   12.1631    6.9529    0.0000 C   0  0
   11.4468    7.3618    0.0000 C   0  0
   10.7305    6.9529    0.0000 C   0  0
   10.0142    7.3618    0.0000 C   0  0
    9.2979    6.9529    0.0000 C   0  0
    8.5816    7.3618    0.0000 C   0  0
    7.8653    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020070

> <Synonyms>
LMGP01020070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=C

> <MMDid>
26134

> <Molecular_Formula>
C27H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.363791

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8828    6.9525    0.0000 C   0  0  2  0  0  0
   17.1721    7.3615    0.0000 C   0  0
   16.4612    6.9525    0.0000 O   0  0
   17.4720    6.2418    0.0000 O   0  0
   18.5936    7.3628    0.0000 C   0  0
   19.3044    6.9525    0.0000 O   0  0
   21.0639    6.9354    0.0000 O   0  0
   21.7747    6.5250    0.0000 C   0  0
   22.4855    6.9354    0.0000 C   0  0
   23.1962    6.5250    0.0000 N   0  3
   23.9071    6.9354    0.0000 C   0  0
   23.1962    5.7042    0.0000 C   0  0
   23.9071    6.1147    0.0000 C   0  0
   20.3157    7.2400    0.0000 P   0  0
   19.9536    6.6124    0.0000 O   0  5
   20.3157    7.9884    0.0000 O   0  0
   16.7274    5.8218    0.0000 C   0  0
   16.7274    5.0000    0.0000 O   0  0
   16.0168    6.2324    0.0000 C   0  0
   15.3010    5.8218    0.0000 C   0  0
   15.7447    7.3618    0.0000 C   0  0
   15.0284    6.9529    0.0000 C   0  0
   14.3121    7.3618    0.0000 C   0  0
   13.5958    6.9529    0.0000 C   0  0
   12.8794    7.3618    0.0000 C   0  0
   12.1631    6.9529    0.0000 C   0  0
   11.4468    7.3618    0.0000 C   0  0
   10.7305    6.9529    0.0000 C   0  0
   10.0142    7.3618    0.0000 C   0  0
    9.2979    6.9529    0.0000 C   0  0
    8.5816    7.3618    0.0000 C   0  0
    7.8653    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020071

> <Synonyms>
LMGP01020071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=C

> <MMDid>
26135

> <Molecular_Formula>
C27H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.363791

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   17.8824    6.9524    0.0000 C   0  0  1  0  0  0
   17.1717    7.3615    0.0000 C   0  0
   16.4609    6.9524    0.0000 O   0  0
   17.4716    6.2418    0.0000 O   0  0
   18.5932    7.3628    0.0000 C   0  0
   19.3039    6.9524    0.0000 O   0  0
   21.0634    6.9354    0.0000 O   0  0
   21.7740    6.5249    0.0000 C   0  0
   22.4848    6.9354    0.0000 C   0  0
   23.1956    6.5249    0.0000 N   0  3
   23.9064    6.9354    0.0000 C   0  0
   23.1956    5.7042    0.0000 C   0  0
   23.9064    6.1146    0.0000 C   0  0
   20.3152    7.2399    0.0000 P   0  0
   19.9531    6.6124    0.0000 O   0  5
   20.3152    7.9883    0.0000 O   0  0
   16.7271    5.8217    0.0000 C   0  0
   16.7271    5.0000    0.0000 O   0  0
   16.0165    6.2323    0.0000 C   0  0
   15.3007    5.8217    0.0000 C   0  0
   14.5844    6.2326    0.0000 C   0  0
   15.7444    7.3618    0.0000 C   0  0
   15.0281    6.9529    0.0000 C   0  0
   14.3118    7.3618    0.0000 C   0  0
   13.5955    6.9529    0.0000 C   0  0
   12.8792    7.3618    0.0000 C   0  0
   12.1629    6.9529    0.0000 C   0  0
   11.4467    7.3618    0.0000 C   0  0
   10.7304    6.9529    0.0000 C   0  0
   10.0141    7.3618    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3618    0.0000 C   0  0
    7.8652    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020072

> <Synonyms>
LMGP01020072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
26136

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   17.8824    6.9524    0.0000 C   0  0
   17.1717    7.3615    0.0000 C   0  0
   16.4609    6.9524    0.0000 O   0  0
   17.4716    6.2418    0.0000 O   0  0
   18.5932    7.3628    0.0000 C   0  0
   19.3039    6.9524    0.0000 O   0  0
   21.0634    6.9354    0.0000 O   0  0
   21.7740    6.5249    0.0000 C   0  0
   22.4848    6.9354    0.0000 C   0  0
   23.1956    6.5249    0.0000 N   0  3
   23.9064    6.9354    0.0000 C   0  0
   23.1956    5.7042    0.0000 C   0  0
   23.9064    6.1146    0.0000 C   0  0
   20.3152    7.2399    0.0000 P   0  0
   19.9531    6.6124    0.0000 O   0  5
   20.3152    7.9883    0.0000 O   0  0
   16.7271    5.8217    0.0000 C   0  0
   16.7271    5.0000    0.0000 O   0  0
   16.0165    6.2323    0.0000 C   0  0
   15.3007    5.8217    0.0000 C   0  0
   14.5844    6.2326    0.0000 C   0  0
   15.7444    7.3618    0.0000 C   0  0
   15.0281    6.9529    0.0000 C   0  0
   14.3118    7.3618    0.0000 C   0  0
   13.5955    6.9529    0.0000 C   0  0
   12.8792    7.3618    0.0000 C   0  0
   12.1629    6.9529    0.0000 C   0  0
   11.4467    7.3618    0.0000 C   0  0
   10.7304    6.9529    0.0000 C   0  0
   10.0141    7.3618    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3618    0.0000 C   0  0
    7.8652    6.9529    0.0000 C   0  0
    7.1489    7.3618    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3618    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020073

> <Synonyms>
LMGP01020073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020073

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
26137

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   17.8819    6.9524    0.0000 C   0  0  1  0  0  0
   17.1713    7.3614    0.0000 C   0  0
   16.4605    6.9524    0.0000 O   0  0
   17.4712    6.2417    0.0000 O   0  0
   18.5927    7.3627    0.0000 C   0  0
   19.3035    6.9524    0.0000 O   0  0
   21.0629    6.9353    0.0000 O   0  0
   21.7736    6.5249    0.0000 C   0  0
   22.4844    6.9353    0.0000 C   0  0
   23.1951    6.5249    0.0000 N   0  3
   23.9059    6.9353    0.0000 C   0  0
   23.1951    5.7041    0.0000 C   0  0
   23.9059    6.1146    0.0000 C   0  0
   20.3147    7.2399    0.0000 P   0  0
   19.9527    6.6123    0.0000 O   0  5
   20.3147    7.9883    0.0000 O   0  0
   16.7267    5.8217    0.0000 C   0  0
   16.7267    5.0000    0.0000 O   0  0
   16.0161    6.2323    0.0000 C   0  0
   15.3004    5.8217    0.0000 C   0  0
   14.5841    6.2326    0.0000 C   0  0
   13.8678    5.8217    0.0000 C   0  0
   15.7441    7.3617    0.0000 C   0  0
   15.0278    6.9528    0.0000 C   0  0
   14.3115    7.3617    0.0000 C   0  0
   13.5952    6.9528    0.0000 C   0  0
   12.8790    7.3617    0.0000 C   0  0
   12.1628    6.9528    0.0000 C   0  0
   11.4465    7.3617    0.0000 C   0  0
   10.7302    6.9528    0.0000 C   0  0
   10.0139    7.3617    0.0000 C   0  0
    9.2977    6.9528    0.0000 C   0  0
    8.5814    7.3617    0.0000 C   0  0
    7.8651    6.9528    0.0000 C   0  0
    7.1488    7.3617    0.0000 C   0  0
    6.4326    6.9528    0.0000 C   0  0
    5.7163    7.3617    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020074

> <Synonyms>
LMGP01020074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
26138

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   17.8815    6.9523    0.0000 C   0  0  1  0  0  0
   17.1710    7.3614    0.0000 C   0  0
   16.4602    6.9523    0.0000 O   0  0
   17.4708    6.2417    0.0000 O   0  0
   18.5923    7.3627    0.0000 C   0  0
   19.3030    6.9523    0.0000 O   0  0
   21.0623    6.9353    0.0000 O   0  0
   21.7730    6.5248    0.0000 C   0  0
   22.4838    6.9353    0.0000 C   0  0
   23.1945    6.5248    0.0000 N   0  3
   23.9053    6.9353    0.0000 C   0  0
   23.1945    5.7041    0.0000 C   0  0
   23.9053    6.1146    0.0000 C   0  0
   20.3141    7.2398    0.0000 P   0  0
   19.9521    6.6123    0.0000 O   0  5
   20.3141    7.9881    0.0000 O   0  0
   16.7264    5.8217    0.0000 C   0  0
   16.7264    5.0000    0.0000 O   0  0
   16.0158    6.2323    0.0000 C   0  0
   15.3000    5.8217    0.0000 C   0  0
   14.5838    6.2326    0.0000 C   0  0
   13.8675    5.8217    0.0000 C   0  0
   13.1513    6.2326    0.0000 C   0  0
   15.7437    7.3617    0.0000 C   0  0
   15.0274    6.9528    0.0000 C   0  0
   14.3112    7.3617    0.0000 C   0  0
   13.5950    6.9528    0.0000 C   0  0
   12.8788    7.3617    0.0000 C   0  0
   12.1625    6.9528    0.0000 C   0  0
   11.4462    7.3617    0.0000 C   0  0
   10.7300    6.9528    0.0000 C   0  0
   10.0137    7.3617    0.0000 C   0  0
    9.2975    6.9528    0.0000 C   0  0
    8.5812    7.3617    0.0000 C   0  0
    7.8650    6.9528    0.0000 C   0  0
    7.1488    7.3617    0.0000 C   0  0
    6.4325    6.9528    0.0000 C   0  0
    5.7163    7.3617    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020075

> <Synonyms>
LMGP01020075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020075

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26139

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.5958    6.9519    0.0000 C   0  0  1  0  0  0
   17.8853    7.3609    0.0000 C   0  0
   17.1746    6.9519    0.0000 O   0  0
   18.1851    6.2415    0.0000 O   0  0
   19.3064    7.3622    0.0000 C   0  0
   20.0170    6.9519    0.0000 O   0  0
   21.7761    6.9349    0.0000 O   0  0
   22.4868    6.5246    0.0000 C   0  0
   23.1974    6.9349    0.0000 C   0  0
   23.9080    6.5246    0.0000 N   0  3
   24.6186    6.9349    0.0000 C   0  0
   23.9080    5.7040    0.0000 C   0  0
   24.6186    6.1144    0.0000 C   0  0
   21.0280    7.2394    0.0000 P   0  0
   20.6661    6.6120    0.0000 O   0  5
   21.0280    7.9877    0.0000 O   0  0
   17.4408    5.8216    0.0000 C   0  0
   17.4408    5.0000    0.0000 O   0  0
   16.7303    6.2320    0.0000 C   0  0
   16.0146    5.8216    0.0000 C   0  0
   15.2985    6.2323    0.0000 C   0  0
   14.5824    5.8216    0.0000 C   0  0
   13.8663    6.2323    0.0000 C   0  0
   13.1501    5.8216    0.0000 C   0  0
   12.4340    6.2323    0.0000 C   0  0
   11.7178    5.8216    0.0000 C   0  0
   11.0016    6.2323    0.0000 C   0  0
   10.2855    5.8216    0.0000 C   0  0
    9.5694    6.2323    0.0000 C   0  0
    8.8533    5.8216    0.0000 C   0  0
    8.1371    6.2323    0.0000 C   0  0
    7.4209    5.8216    0.0000 C   0  0
    6.7048    6.2323    0.0000 C   0  0
    5.9887    5.8216    0.0000 C   0  0
   16.4582    7.3612    0.0000 C   0  0
   15.7421    6.9524    0.0000 C   0  0
   15.0260    7.3612    0.0000 C   0  0
   14.3099    6.9524    0.0000 C   0  0
   13.5937    7.3612    0.0000 C   0  0
   12.8776    6.9524    0.0000 C   0  0
   12.1614    7.3612    0.0000 C   0  0
   11.4453    6.9524    0.0000 C   0  0
   10.7291    7.3612    0.0000 C   0  0
   10.0130    6.9524    0.0000 C   0  0
    9.2969    7.3612    0.0000 C   0  0
    8.5807    6.9524    0.0000 C   0  0
    7.8646    7.3612    0.0000 C   0  0
    7.1484    6.9524    0.0000 C   0  0
    6.4323    7.3612    0.0000 C   0  0
    5.7161    6.9524    0.0000 C   0  0
    5.0000    7.3612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020076

> <Synonyms>
LMGP01020076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26140

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   18.6300    6.9569    0.0000 C   0  0  1  0  0  0
   17.9177    7.3669    0.0000 C   0  0
   17.2052    6.9569    0.0000 O   0  0
   18.2183    6.2446    0.0000 O   0  0
   19.3424    7.3682    0.0000 C   0  0
   20.0548    6.9569    0.0000 O   0  0
   21.8184    6.9399    0.0000 O   0  0
   22.5307    6.5284    0.0000 C   0  0
   23.2432    6.9399    0.0000 C   0  0
   23.9556    6.5284    0.0000 N   0  3
   24.6680    6.9399    0.0000 C   0  0
   23.9556    5.7058    0.0000 C   0  0
   24.6680    6.1172    0.0000 C   0  0
   21.0684    7.2451    0.0000 P   0  0
   20.7056    6.6161    0.0000 O   0  5
   21.0684    7.9952    0.0000 O   0  0
   17.4721    5.8236    0.0000 C   0  0
   17.4721    5.0000    0.0000 O   0  0
   16.7598    6.2352    0.0000 C   0  0
   16.0424    5.8236    0.0000 C   0  0
   15.3244    6.2355    0.0000 C   0  0
   14.6065    5.8236    0.0000 C   0  0
   13.8885    6.2355    0.0000 C   0  0
   13.1707    5.8236    0.0000 C   0  0
   12.4527    6.2355    0.0000 C   0  0
   11.7348    5.8236    0.0000 C   0  0
   11.0168    5.8236    0.0000 C   0  0
   10.2989    6.2355    0.0000 C   0  0
    9.5809    5.8236    0.0000 C   0  0
    8.8630    6.2355    0.0000 C   0  0
    8.1450    5.8236    0.0000 C   0  0
    7.4271    6.2355    0.0000 C   0  0
    6.7091    5.8236    0.0000 C   0  0
    5.9912    6.2355    0.0000 C   0  0
    5.2732    5.8236    0.0000 C   0  0
   16.4871    7.3672    0.0000 C   0  0
   15.7691    6.9574    0.0000 C   0  0
   15.0512    7.3672    0.0000 C   0  0
   14.3332    6.9574    0.0000 C   0  0
   13.6153    7.3672    0.0000 C   0  0
   12.8974    6.9574    0.0000 C   0  0
   12.1795    7.3672    0.0000 C   0  0
   11.4615    6.9574    0.0000 C   0  0
   10.7436    7.3672    0.0000 C   0  0
   10.0256    6.9574    0.0000 C   0  0
    9.3077    7.3672    0.0000 C   0  0
    8.5897    6.9574    0.0000 C   0  0
    7.8718    7.3672    0.0000 C   0  0
    7.1538    6.9574    0.0000 C   0  0
    6.4359    7.3672    0.0000 C   0  0
    5.7179    6.9574    0.0000 C   0  0
    5.0000    7.3672    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020077

> <Synonyms>
LMGP01020077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26141

> <Molecular_Formula>
C43H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.614191

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   18.5991    6.9525    0.0000 C   0  0  1  0  0  0
   17.8884    7.3616    0.0000 C   0  0
   17.1776    6.9525    0.0000 O   0  0
   18.1883    6.2418    0.0000 O   0  0
   19.3099    7.3629    0.0000 C   0  0
   20.0207    6.9525    0.0000 O   0  0
   21.7803    6.9355    0.0000 O   0  0
   22.4910    6.5250    0.0000 C   0  0
   23.2019    6.9355    0.0000 C   0  0
   23.9126    6.5250    0.0000 N   0  3
   24.6235    6.9355    0.0000 C   0  0
   23.9126    5.7042    0.0000 C   0  0
   24.6235    6.1147    0.0000 C   0  0
   21.0320    7.2400    0.0000 P   0  0
   20.6700    6.6124    0.0000 O   0  5
   21.0320    7.9885    0.0000 O   0  0
   17.4438    5.8218    0.0000 C   0  0
   17.4438    5.0000    0.0000 O   0  0
   16.7332    6.2324    0.0000 C   0  0
   16.4611    7.3619    0.0000 C   0  0
   15.7447    6.9530    0.0000 C   0  0
   15.0284    7.3619    0.0000 C   0  0
   14.3121    6.9530    0.0000 C   0  0
   13.5958    7.3619    0.0000 C   0  0
   12.8795    6.9530    0.0000 C   0  0
   12.1632    7.3619    0.0000 C   0  0
   11.4469    6.9530    0.0000 C   0  0
   10.7306    7.3619    0.0000 C   0  0
   10.0143    6.9530    0.0000 C   0  0
    9.2979    7.3619    0.0000 C   0  0
    8.5816    6.9530    0.0000 C   0  0
    7.8653    7.3619    0.0000 C   0  0
    7.1490    6.9530    0.0000 C   0  0
    6.4326    7.3619    0.0000 C   0  0
    5.7163    6.9530    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020078

> <Synonyms>
LMGP01020078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020078

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26142

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   18.5991    6.9525    0.0000 C   0  0
   17.8884    7.3616    0.0000 C   0  0
   17.1776    6.9525    0.0000 O   0  0
   18.1883    6.2418    0.0000 O   0  0
   19.3099    7.3629    0.0000 C   0  0
   20.0207    6.9525    0.0000 O   0  0
   21.7803    6.9355    0.0000 O   0  0
   22.4910    6.5250    0.0000 C   0  0
   23.2019    6.9355    0.0000 C   0  0
   23.9126    6.5250    0.0000 N   0  3
   24.6235    6.9355    0.0000 C   0  0
   23.9126    5.7042    0.0000 C   0  0
   24.6235    6.1147    0.0000 C   0  0
   21.0320    7.2400    0.0000 P   0  0
   20.6700    6.6124    0.0000 O   0  5
   21.0320    7.9885    0.0000 O   0  0
   17.4438    5.8218    0.0000 C   0  0
   17.4438    5.0000    0.0000 O   0  0
   16.7332    6.2324    0.0000 C   0  0
   16.4611    7.3619    0.0000 C   0  0
   15.7447    6.9530    0.0000 C   0  0
   15.0284    7.3619    0.0000 C   0  0
   14.3121    6.9530    0.0000 C   0  0
   13.5958    7.3619    0.0000 C   0  0
   12.8795    6.9530    0.0000 C   0  0
   12.1632    7.3619    0.0000 C   0  0
   11.4469    6.9530    0.0000 C   0  0
   10.7306    7.3619    0.0000 C   0  0
   10.0143    6.9530    0.0000 C   0  0
    9.2979    7.3619    0.0000 C   0  0
    8.5816    6.9530    0.0000 C   0  0
    7.8653    7.3619    0.0000 C   0  0
    7.1490    6.9530    0.0000 C   0  0
    6.4326    7.3619    0.0000 C   0  0
    5.7163    6.9530    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020079

> <Synonyms>
LMGP01020079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020079

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26143

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020080

> <Synonyms>
LMGP01020080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020080

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26144

> <Molecular_Formula>
C45H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.661141

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020081

> <Synonyms>
LMGP01020081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020081

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26145

> <Molecular_Formula>
C45H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.598541

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020082

> <Synonyms>
LMGP01020082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020082

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26146

> <Molecular_Formula>
C45H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.598541

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020083

> <Synonyms>
LMGP01020083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26147

> <Molecular_Formula>
C47H96NO7P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.692441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17  4  1  0
 14  6  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020084

> <Synonyms>
LMGP01020084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020084

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O

> <MMDid>
26148

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17  4  1  0
 14  6  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020085

> <Synonyms>
LMGP01020085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020085

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=O

> <MMDid>
26149

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8080    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020086

> <Synonyms>
LMGP01020086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020086

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26150

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  2  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8080    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020087

> <Synonyms>
LMGP01020087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020087

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26151

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8080    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020088

> <Synonyms>
LMGP01020088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020088

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26152

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    5.8080    0.0000 C   0  0
   10.9029    6.2121    0.0000 C   0  0
   10.1985    5.8080    0.0000 C   0  0
    9.4942    6.2121    0.0000 C   0  0
    8.7898    5.8080    0.0000 C   0  0
    8.0855    6.2121    0.0000 C   0  0
    7.3811    5.8080    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020089

> <Synonyms>
LMGP01020089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020089

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
26153

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8080    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
    6.6768    5.8080    0.0000 C   0  0
    5.9724    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020091

> <Synonyms>
LMGP01020091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020091

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26154

> <Molecular_Formula>
C44H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.645491

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  2  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8080    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
    6.6768    5.8080    0.0000 C   0  0
    5.9724    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020092

> <Synonyms>
LMGP01020092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020092

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26155

> <Molecular_Formula>
C44H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.645491

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0159    6.2121    0.0000 C   0  0
   12.3116    5.8080    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8080    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
    6.6768    5.8080    0.0000 C   0  0
    5.9724    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020093

> <Synonyms>
LMGP01020093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020093

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26156

> <Molecular_Formula>
C44H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.645491

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020094

> <Synonyms>
LMGP01020094

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020094

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26157

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  2  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020095

> <Synonyms>
LMGP01020095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020095

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26158

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020096

> <Synonyms>
LMGP01020096

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020096

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26159

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020097

> <Synonyms>
LMGP01020097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020097

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26160

> <Molecular_Formula>
C46H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.676791

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020098

> <Synonyms>
LMGP01020098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020098

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26161

> <Molecular_Formula>
C46H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.676791

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    5.7908    0.0000 C   0  0
   11.2038    6.1862    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    6.1862    0.0000 C   0  0
    7.7573    5.7908    0.0000 C   0  0
    7.0679    6.1862    0.0000 C   0  0
    6.3786    5.7908    0.0000 C   0  0
    5.6893    6.1862    0.0000 C   0  0
    5.0000    5.7908    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020099

> <Synonyms>
LMGP01020099

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020099

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC

> <MMDid>
26162

> <Molecular_Formula>
C46H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.661141

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020100

> <Synonyms>
LMGP01020100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020100

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
26163

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1862    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1862    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1862    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1862    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020101

> <Synonyms>
LMGP01020101

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020101

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
26164

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020102

> <Synonyms>
LMGP01020102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020102

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26165

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020103

> <Synonyms>
LMGP01020103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020103

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26166

> <Molecular_Formula>
C46H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.614191

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    5.7908    0.0000 C   0  0
    5.6893    6.1862    0.0000 C   0  0
    5.0000    5.7908    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    6.8793    0.0000 C   0  0
   10.2522    7.2728    0.0000 C   0  0
    9.5629    6.8793    0.0000 C   0  0
    8.8736    7.2728    0.0000 C   0  0
    8.1843    6.8793    0.0000 C   0  0
    7.4949    7.2728    0.0000 C   0  0
    6.8056    6.8793    0.0000 C   0  0
    6.1163    7.2728    0.0000 C   0  0
    5.4270    6.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020104

> <Synonyms>
LMGP01020104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020104

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26167

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020105

> <Synonyms>
LMGP01020105

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020105

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26168

> <Molecular_Formula>
C48H98NO7P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.708091

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020106

> <Synonyms>
LMGP01020106

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020106

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26169

> <Molecular_Formula>
C48H98NO7P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.708091

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    6.1097    0.0000 C   0  0
   15.3178    5.7398    0.0000 C   0  0
   14.6730    6.1097    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    6.1097    0.0000 C   0  0
   11.4486    5.7398    0.0000 C   0  0
   10.8038    6.1097    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    6.1097    0.0000 C   0  0
    7.5795    5.7398    0.0000 C   0  0
    6.9346    6.1097    0.0000 C   0  0
    6.2897    5.7398    0.0000 C   0  0
    5.6449    6.1097    0.0000 C   0  0
    5.0000    5.7398    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020107

> <Synonyms>
LMGP01020107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020107

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26170

> <Molecular_Formula>
C48H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.629841

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020108

> <Synonyms>
LMGP01020108

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020108

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <MMDid>
26171

> <Molecular_Formula>
C48H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.629841

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    5.7398    0.0000 C   0  0
   13.3832    6.1097    0.0000 C   0  0
   12.7384    5.7398    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    5.7398    0.0000 C   0  0
    9.5140    6.1097    0.0000 C   0  0
    8.8692    5.7398    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    5.7398    0.0000 C   0  0
    5.6449    6.1097    0.0000 C   0  0
    5.0000    5.7398    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020109

> <Synonyms>
LMGP01020109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020109

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26172

> <Molecular_Formula>
C48H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.629841

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    6.1097    0.0000 C   0  0
   15.3178    5.7398    0.0000 C   0  0
   14.6730    6.1097    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    6.1097    0.0000 C   0  0
   11.4486    5.7398    0.0000 C   0  0
   10.8038    6.1097    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    6.1097    0.0000 C   0  0
    7.5795    5.7398    0.0000 C   0  0
    6.9346    6.1097    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020110

> <Synonyms>
LMGP01020110

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020110

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26173

> <Molecular_Formula>
C48H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.614191

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    6.1097    0.0000 C   0  0
   15.3178    5.7398    0.0000 C   0  0
   14.6730    6.1097    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    6.1097    0.0000 C   0  0
   11.4486    5.7398    0.0000 C   0  0
   10.8038    6.1097    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    6.1097    0.0000 C   0  0
    7.5795    5.7398    0.0000 C   0  0
    6.9346    6.1097    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020111

> <Synonyms>
LMGP01020111

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020111

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26174

> <Molecular_Formula>
C48H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.614191

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020112

> <Synonyms>
LMGP01020112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020112

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
26175

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020113

> <Synonyms>
LMGP01020113

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020113

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC

> <MMDid>
26176

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020114

> <Synonyms>
LMGP01020114

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020114

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=C

> <MMDid>
26177

> <Molecular_Formula>
C29H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.395091

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  2  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020115

> <Synonyms>
LMGP01020115

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020115

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=C

> <MMDid>
26178

> <Molecular_Formula>
C29H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.395091

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020116

> <Synonyms>
LMGP01020116

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020116

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
26179

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020117

> <Synonyms>
LMGP01020117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020117

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC

> <MMDid>
26180

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.2778    6.8545    0.0000 C   0  0  1  0  0  0
   18.6028    7.2431    0.0000 C   0  0
   17.9276    6.8545    0.0000 O   0  0
   18.8876    6.1795    0.0000 O   0  0
   19.9530    7.2443    0.0000 C   0  0
   20.6281    6.8545    0.0000 O   0  0
   22.2994    6.8384    0.0000 O   0  0
   22.9745    6.4485    0.0000 C   0  0
   23.6497    6.8384    0.0000 C   0  0
   24.3248    6.4485    0.0000 N   0  3
   25.0000    6.8384    0.0000 C   0  0
   24.3248    5.6689    0.0000 C   0  0
   25.0000    6.0588    0.0000 C   0  0
   21.5887    7.1276    0.0000 P   0  0
   21.2448    6.5315    0.0000 O   0  5
   21.5887    7.8386    0.0000 O   0  0
   18.1805    5.7806    0.0000 C   0  0
   18.1805    5.0000    0.0000 O   0  0
   17.5055    6.1706    0.0000 C   0  0
   17.2470    7.2434    0.0000 C   0  0
   16.5666    6.8550    0.0000 C   0  0
   15.8863    7.2434    0.0000 C   0  0
   15.2059    6.8550    0.0000 C   0  0
   14.5255    7.2434    0.0000 C   0  0
   13.8451    6.8550    0.0000 C   0  0
   13.1647    7.2434    0.0000 C   0  0
   12.4843    6.8550    0.0000 C   0  0
   11.8039    7.2434    0.0000 C   0  0
   11.1235    6.8550    0.0000 C   0  0
   10.4431    7.2434    0.0000 C   0  0
    9.7627    6.8550    0.0000 C   0  0
    9.0823    7.2434    0.0000 C   0  0
    8.4020    6.8550    0.0000 C   0  0
    7.7216    7.2434    0.0000 C   0  0
    7.0412    6.8550    0.0000 C   0  0
    6.3608    7.2434    0.0000 C   0  0
    5.6804    6.8550    0.0000 C   0  0
    5.0000    7.2434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020118

> <Synonyms>
LMGP01020118

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020118

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26181

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.2778    6.8545    0.0000 C   0  0
   18.6028    7.2431    0.0000 C   0  0
   17.9276    6.8545    0.0000 O   0  0
   18.8876    6.1795    0.0000 O   0  0
   19.9530    7.2443    0.0000 C   0  0
   20.6281    6.8545    0.0000 O   0  0
   22.2994    6.8384    0.0000 O   0  0
   22.9745    6.4485    0.0000 C   0  0
   23.6497    6.8384    0.0000 C   0  0
   24.3248    6.4485    0.0000 N   0  3
   25.0000    6.8384    0.0000 C   0  0
   24.3248    5.6689    0.0000 C   0  0
   25.0000    6.0588    0.0000 C   0  0
   21.5887    7.1276    0.0000 P   0  0
   21.2448    6.5315    0.0000 O   0  5
   21.5887    7.8386    0.0000 O   0  0
   18.1805    5.7806    0.0000 C   0  0
   18.1805    5.0000    0.0000 O   0  0
   17.5055    6.1706    0.0000 C   0  0
   17.2470    7.2434    0.0000 C   0  0
   16.5666    6.8550    0.0000 C   0  0
   15.8863    7.2434    0.0000 C   0  0
   15.2059    6.8550    0.0000 C   0  0
   14.5255    7.2434    0.0000 C   0  0
   13.8451    6.8550    0.0000 C   0  0
   13.1647    7.2434    0.0000 C   0  0
   12.4843    6.8550    0.0000 C   0  0
   11.8039    7.2434    0.0000 C   0  0
   11.1235    6.8550    0.0000 C   0  0
   10.4431    7.2434    0.0000 C   0  0
    9.7627    6.8550    0.0000 C   0  0
    9.0823    7.2434    0.0000 C   0  0
    8.4020    6.8550    0.0000 C   0  0
    7.7216    7.2434    0.0000 C   0  0
    7.0412    6.8550    0.0000 C   0  0
    6.3608    7.2434    0.0000 C   0  0
    5.6804    6.8550    0.0000 C   0  0
    5.0000    7.2434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020119

> <Synonyms>
LMGP01020119

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020119

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26182

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
    6.0443    7.1263    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020120

> <Synonyms>
LMGP01020120

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020120

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26183

> <Molecular_Formula>
C49H100NO7P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.723741

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    7.8539    6.9522    0.0000 C   0  0  1  0  0  0
    7.1434    7.3612    0.0000 C   0  0
    6.4326    6.9522    0.0000 O   0  0
    7.4432    6.2416    0.0000 O   0  0
    8.5646    7.3625    0.0000 C   0  0
    9.2753    6.9522    0.0000 O   0  0
   11.0345    6.9352    0.0000 O   0  0
   11.7452    6.5247    0.0000 C   0  0
   12.4559    6.9352    0.0000 C   0  0
   13.1666    6.5247    0.0000 N   0  3
   13.8773    6.9352    0.0000 C   0  0
   13.1666    5.7041    0.0000 C   0  0
   13.8773    6.1145    0.0000 C   0  0
   10.2864    7.2396    0.0000 P   0  0
    9.9244    6.6122    0.0000 O   0  5
   10.2864    7.9880    0.0000 O   0  0
    6.6988    5.8216    0.0000 C   0  0
    6.6988    5.0000    0.0000 O   0  0
    5.9883    6.2322    0.0000 C   0  0
    5.7162    7.3615    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020121

> <Synonyms>
LMGP01020121

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020121

> <Canonical_Smiles>
CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26184

> <Molecular_Formula>
C12H26NO7P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.144691

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.4661    6.7935    0.0000 C   0  0  1  0  0  0
   18.8133    7.1693    0.0000 C   0  0
   18.1603    6.7935    0.0000 O   0  0
   19.0887    6.1407    0.0000 O   0  0
   20.1191    7.1705    0.0000 C   0  0
   20.7719    6.7935    0.0000 O   0  0
   22.3883    6.7779    0.0000 O   0  0
   23.0412    6.4008    0.0000 C   0  0
   23.6941    6.7779    0.0000 C   0  0
   24.3470    6.4008    0.0000 N   0  3
   25.0000    6.7779    0.0000 C   0  0
   24.3470    5.6469    0.0000 C   0  0
   25.0000    6.0239    0.0000 C   0  0
   21.7009    7.0576    0.0000 P   0  0
   21.3684    6.4812    0.0000 O   0  5
   21.7009    7.7452    0.0000 O   0  0
   18.4049    5.7549    0.0000 C   0  0
   18.4049    5.0000    0.0000 O   0  0
   17.7521    6.1320    0.0000 C   0  0
   17.0945    5.7549    0.0000 C   0  0
   16.4365    6.1323    0.0000 C   0  0
   15.7785    5.7549    0.0000 C   0  0
   15.1205    6.1323    0.0000 C   0  0
   14.4625    5.7549    0.0000 C   0  0
   13.8045    6.1323    0.0000 C   0  0
   13.1465    5.7549    0.0000 C   0  0
   12.4885    6.1323    0.0000 C   0  0
   11.8305    5.7549    0.0000 C   0  0
   11.1725    6.1323    0.0000 C   0  0
   10.5145    5.7549    0.0000 C   0  0
    9.8564    6.1323    0.0000 C   0  0
    9.1984    5.7549    0.0000 C   0  0
    8.5404    6.1323    0.0000 C   0  0
   17.5021    7.1696    0.0000 C   0  0
   16.8441    6.7940    0.0000 C   0  0
   16.1861    7.1696    0.0000 C   0  0
   15.5281    6.7940    0.0000 C   0  0
   14.8701    7.1696    0.0000 C   0  0
   14.2121    6.7940    0.0000 C   0  0
   13.5541    7.1696    0.0000 C   0  0
   12.8961    6.7940    0.0000 C   0  0
   12.2381    7.1696    0.0000 C   0  0
   11.5801    6.7940    0.0000 C   0  0
   10.9221    7.1696    0.0000 C   0  0
   10.2640    6.7940    0.0000 C   0  0
    9.6060    7.1696    0.0000 C   0  0
    8.9480    6.7940    0.0000 C   0  0
    8.2900    7.1696    0.0000 C   0  0
    7.6320    6.7940    0.0000 C   0  0
    6.9740    7.1696    0.0000 C   0  0
    6.3160    6.7940    0.0000 C   0  0
    5.6580    7.1696    0.0000 C   0  0
    5.0000    6.7940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020122

> <Synonyms>
LMGP01020122

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020122

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26185

> <Molecular_Formula>
C44H90NO7P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.645491

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.4661    6.7935    0.0000 C   0  0  1  0  0  0
   18.8133    7.1693    0.0000 C   0  0
   18.1603    6.7935    0.0000 O   0  0
   19.0887    6.1407    0.0000 O   0  0
   20.1191    7.1705    0.0000 C   0  0
   20.7719    6.7935    0.0000 O   0  0
   22.3883    6.7779    0.0000 O   0  0
   23.0412    6.4008    0.0000 C   0  0
   23.6941    6.7779    0.0000 C   0  0
   24.3470    6.4008    0.0000 N   0  3
   25.0000    6.7779    0.0000 C   0  0
   24.3470    5.6469    0.0000 C   0  0
   25.0000    6.0239    0.0000 C   0  0
   21.7009    7.0576    0.0000 P   0  0
   21.3684    6.4812    0.0000 O   0  5
   21.7009    7.7452    0.0000 O   0  0
   18.4049    5.7549    0.0000 C   0  0
   18.4049    5.0000    0.0000 O   0  0
   17.7521    6.1320    0.0000 C   0  0
   17.5021    7.1696    0.0000 C   0  0
   16.8441    6.7940    0.0000 C   0  0
   16.1861    7.1696    0.0000 C   0  0
   15.5281    6.7940    0.0000 C   0  0
   14.8701    7.1696    0.0000 C   0  0
   14.2121    6.7940    0.0000 C   0  0
   13.5541    7.1696    0.0000 C   0  0
   12.8961    6.7940    0.0000 C   0  0
   12.2381    7.1696    0.0000 C   0  0
   11.5801    6.7940    0.0000 C   0  0
   10.9221    7.1696    0.0000 C   0  0
   10.2640    6.7940    0.0000 C   0  0
    9.6060    7.1696    0.0000 C   0  0
    8.9480    6.7940    0.0000 C   0  0
    8.2900    7.1696    0.0000 C   0  0
    7.6320    6.7940    0.0000 C   0  0
    6.9740    7.1696    0.0000 C   0  0
    6.3160    6.7940    0.0000 C   0  0
    5.6580    7.1696    0.0000 C   0  0
    5.0000    6.7940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020123

> <Synonyms>
LMGP01020123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020123

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26186

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.4661    6.7935    0.0000 C   0  0
   18.8133    7.1693    0.0000 C   0  0
   18.1603    6.7935    0.0000 O   0  0
   19.0887    6.1407    0.0000 O   0  0
   20.1191    7.1705    0.0000 C   0  0
   20.7719    6.7935    0.0000 O   0  0
   22.3883    6.7779    0.0000 O   0  0
   23.0412    6.4008    0.0000 C   0  0
   23.6941    6.7779    0.0000 C   0  0
   24.3470    6.4008    0.0000 N   0  3
   25.0000    6.7779    0.0000 C   0  0
   24.3470    5.6469    0.0000 C   0  0
   25.0000    6.0239    0.0000 C   0  0
   21.7009    7.0576    0.0000 P   0  0
   21.3684    6.4812    0.0000 O   0  5
   21.7009    7.7452    0.0000 O   0  0
   18.4049    5.7549    0.0000 C   0  0
   18.4049    5.0000    0.0000 O   0  0
   17.7521    6.1320    0.0000 C   0  0
   17.5021    7.1696    0.0000 C   0  0
   16.8441    6.7940    0.0000 C   0  0
   16.1861    7.1696    0.0000 C   0  0
   15.5281    6.7940    0.0000 C   0  0
   14.8701    7.1696    0.0000 C   0  0
   14.2121    6.7940    0.0000 C   0  0
   13.5541    7.1696    0.0000 C   0  0
   12.8961    6.7940    0.0000 C   0  0
   12.2381    7.1696    0.0000 C   0  0
   11.5801    6.7940    0.0000 C   0  0
   10.9221    7.1696    0.0000 C   0  0
   10.2640    6.7940    0.0000 C   0  0
    9.6060    7.1696    0.0000 C   0  0
    8.9480    6.7940    0.0000 C   0  0
    8.2900    7.1696    0.0000 C   0  0
    7.6320    6.7940    0.0000 C   0  0
    6.9740    7.1696    0.0000 C   0  0
    6.3160    6.7940    0.0000 C   0  0
    5.6580    7.1696    0.0000 C   0  0
    5.0000    6.7940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020124

> <Synonyms>
LMGP01020124

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020124

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26187

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2068    6.1179    0.0000 O   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0803    6.3728    0.0000 C   0  0
   23.7202    6.7424    0.0000 C   0  0
   24.3601    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3601    5.6339    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4409    6.4516    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1097    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1097    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1097    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1097    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1097    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1097    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1097    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1097    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1097    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1097    0.0000 C   0  0
   17.6519    7.1263    0.0000 C   0  0
   17.0070    6.7581    0.0000 C   0  0
   16.3621    7.1263    0.0000 C   0  0
   15.7173    6.7581    0.0000 C   0  0
   15.0724    7.1263    0.0000 C   0  0
   14.4275    6.7581    0.0000 C   0  0
   13.7827    7.1263    0.0000 C   0  0
   13.1378    6.7581    0.0000 C   0  0
   12.4930    7.1263    0.0000 C   0  0
   11.8481    6.7581    0.0000 C   0  0
   11.2032    7.1263    0.0000 C   0  0
   10.5584    6.7581    0.0000 C   0  0
    9.9135    7.1263    0.0000 C   0  0
    9.2686    6.7581    0.0000 C   0  0
    8.6238    7.1263    0.0000 C   0  0
    7.9789    6.7581    0.0000 C   0  0
    7.3340    7.1263    0.0000 C   0  0
    6.6892    6.7581    0.0000 C   0  0
    6.0443    7.1263    0.0000 C   0  0
    5.3995    6.7581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020125

> <Synonyms>
LMGP01020125

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020125

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26188

> <Molecular_Formula>
C50H102NO7P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.739391

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    9.2864    6.9522    0.0000 C   0  0
    8.5759    7.3613    0.0000 C   0  0
    7.8651    6.9522    0.0000 O   0  0
    8.8757    6.2417    0.0000 O   0  0
    9.9972    7.3626    0.0000 C   0  0
   10.7079    6.9522    0.0000 O   0  0
   12.4672    6.9352    0.0000 O   0  0
   13.1779    6.5248    0.0000 C   0  0
   13.8885    6.9352    0.0000 C   0  0
   14.5992    6.5248    0.0000 N   0  3
   15.3100    6.9352    0.0000 C   0  0
   14.5992    5.7041    0.0000 C   0  0
   15.3100    6.1145    0.0000 C   0  0
   11.7190    7.2397    0.0000 P   0  0
   11.3571    6.6122    0.0000 O   0  5
   11.7190    7.9881    0.0000 O   0  0
    8.1313    5.8217    0.0000 C   0  0
    8.1313    5.0000    0.0000 O   0  0
    7.4208    6.2322    0.0000 C   0  0
    7.1487    7.3616    0.0000 C   0  0
    6.4325    6.9527    0.0000 C   0  0
    5.7162    7.3616    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020126

> <Synonyms>
LMGP01020126

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020126

> <Canonical_Smiles>
CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26189

> <Molecular_Formula>
C14H30NO7P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.175991

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   10.7191    6.9523    0.0000 C   0  0
   10.0085    7.3613    0.0000 C   0  0
    9.2977    6.9523    0.0000 O   0  0
   10.3083    6.2417    0.0000 O   0  0
   11.4299    7.3626    0.0000 C   0  0
   12.1405    6.9523    0.0000 O   0  0
   13.8999    6.9353    0.0000 O   0  0
   14.6106    6.5248    0.0000 C   0  0
   15.3215    6.9353    0.0000 C   0  0
   16.0322    6.5248    0.0000 N   0  3
   16.7430    6.9353    0.0000 C   0  0
   16.0322    5.7041    0.0000 C   0  0
   16.7430    6.1146    0.0000 C   0  0
   13.1517    7.2398    0.0000 P   0  0
   12.7897    6.6123    0.0000 O   0  5
   13.1517    7.9882    0.0000 O   0  0
    9.5639    5.8217    0.0000 C   0  0
    9.5639    5.0000    0.0000 O   0  0
    8.8533    6.2323    0.0000 C   0  0
    8.5813    7.3616    0.0000 C   0  0
    7.8650    6.9528    0.0000 C   0  0
    7.1488    7.3616    0.0000 C   0  0
    6.4325    6.9528    0.0000 C   0  0
    5.7163    7.3616    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020127

> <Synonyms>
LMGP01020127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020127

> <Canonical_Smiles>
CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26190

> <Molecular_Formula>
C16H34NO7P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.207291

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   10.7185    6.9521    0.0000 C   0  0
   10.0080    7.3611    0.0000 C   0  0
    9.2973    6.9521    0.0000 O   0  0
   10.3078    6.2416    0.0000 O   0  0
   11.4292    7.3624    0.0000 C   0  0
   12.1398    6.9521    0.0000 O   0  0
   13.8991    6.9351    0.0000 O   0  0
   14.6097    6.5247    0.0000 C   0  0
   15.3204    6.9351    0.0000 C   0  0
   16.0310    6.5247    0.0000 N   0  3
   16.7417    6.9351    0.0000 C   0  0
   16.0310    5.7040    0.0000 C   0  0
   16.7417    6.1145    0.0000 C   0  0
   13.1510    7.2396    0.0000 P   0  0
   12.7890    6.6121    0.0000 O   0  5
   13.1510    7.9879    0.0000 O   0  0
    9.5635    5.8216    0.0000 C   0  0
    9.5635    5.0000    0.0000 O   0  0
    8.8530    6.2321    0.0000 C   0  0
    8.1373    5.8216    0.0000 C   0  0
    7.4211    6.2324    0.0000 C   0  0
    6.7049    5.8216    0.0000 C   0  0
    5.9887    6.2324    0.0000 C   0  0
    8.5809    7.3614    0.0000 C   0  0
    7.8647    6.9526    0.0000 C   0  0
    7.1485    7.3614    0.0000 C   0  0
    6.4324    6.9526    0.0000 C   0  0
    5.7162    7.3614    0.0000 C   0  0
    5.0000    6.9526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020128

> <Synonyms>
LMGP01020128

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020128

> <Canonical_Smiles>
CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
26191

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   12.1517    6.9523    0.0000 C   0  0  1  0  0  0
   11.4411    7.3614    0.0000 C   0  0
   10.7304    6.9523    0.0000 O   0  0
   11.7410    6.2417    0.0000 O   0  0
   12.8625    7.3627    0.0000 C   0  0
   13.5732    6.9523    0.0000 O   0  0
   15.3326    6.9353    0.0000 O   0  0
   16.0433    6.5249    0.0000 C   0  0
   16.7541    6.9353    0.0000 C   0  0
   17.4648    6.5249    0.0000 N   0  3
   18.1756    6.9353    0.0000 C   0  0
   17.4648    5.7041    0.0000 C   0  0
   18.1756    6.1146    0.0000 C   0  0
   14.5845    7.2398    0.0000 P   0  0
   14.2225    6.6123    0.0000 O   0  5
   14.5845    7.9882    0.0000 O   0  0
   10.9966    5.8217    0.0000 C   0  0
   10.9966    5.0000    0.0000 O   0  0
   10.2860    6.2323    0.0000 C   0  0
   10.0139    7.3617    0.0000 C   0  0
    9.2976    6.9528    0.0000 C   0  0
    8.5813    7.3617    0.0000 C   0  0
    7.8651    6.9528    0.0000 C   0  0
    7.1488    7.3617    0.0000 C   0  0
    6.4325    6.9528    0.0000 C   0  0
    5.7163    7.3617    0.0000 C   0  0
    5.0000    6.9528    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020129

> <Synonyms>
LMGP01020129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020129

> <Canonical_Smiles>
CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26192

> <Molecular_Formula>
C18H38NO7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.238591

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   16.4600    6.2507    0.0000 C   0  0  1  0  0  0
   15.7480    6.6606    0.0000 C   0  0
   15.0358    6.2507    0.0000 O   0  0
   14.3239    6.6606    0.0000 C   0  0
   14.3239    7.4836    0.0000 O   0  0
   16.0484    5.5387    0.0000 O   0  0
   13.6119    6.2507    0.0000 C   0  0
   17.1722    6.6618    0.0000 C   0  0
   17.8843    6.2507    0.0000 O   0  0
   19.6472    6.2335    0.0000 O   0  0
   20.3594    5.8224    0.0000 C   0  0
   21.0716    6.2335    0.0000 C   0  0
   21.7837    5.8224    0.0000 N   0  3
   22.4959    6.2335    0.0000 C   0  0
   21.7837    5.0000    0.0000 C   0  0
   22.4959    5.4112    0.0000 C   0  0
   18.8976    6.5387    0.0000 P   0  0
   18.5348    5.9100    0.0000 O   0  5
   18.8976    7.2885    0.0000 O   0  0
   15.3307    5.1713    0.0000 C   0  0
   12.8946    6.6616    0.0000 C   0  0
   12.1769    6.2509    0.0000 C   0  0
   11.4592    6.6616    0.0000 C   0  0
   10.7415    6.2509    0.0000 C   0  0
   10.0238    6.6616    0.0000 C   0  0
    9.3061    6.2509    0.0000 C   0  0
    8.5884    6.6616    0.0000 C   0  0
    7.8708    6.2509    0.0000 C   0  0
    7.1531    6.6616    0.0000 C   0  0
    6.4354    6.2509    0.0000 C   0  0
    5.7177    6.6616    0.0000 C   0  0
    5.0000    6.2509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020130

> <Synonyms>
LMGP01020130

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020130

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26193

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.8937    6.2505    0.0000 C   0  0  1  0  0  0
   17.1817    6.6603    0.0000 C   0  0
   16.4696    6.2505    0.0000 O   0  0
   15.7578    6.6603    0.0000 C   0  0
   15.7578    7.4833    0.0000 O   0  0
   17.4821    5.5386    0.0000 O   0  0
   15.0459    6.2505    0.0000 C   0  0
   18.6058    6.6616    0.0000 C   0  0
   19.3178    6.2505    0.0000 O   0  0
   21.0805    6.2334    0.0000 O   0  0
   21.7925    5.8222    0.0000 C   0  0
   22.5046    6.2334    0.0000 C   0  0
   23.2166    5.8222    0.0000 N   0  3
   23.9287    6.2334    0.0000 C   0  0
   23.2166    5.0000    0.0000 C   0  0
   23.9287    5.4111    0.0000 C   0  0
   20.3309    6.5385    0.0000 P   0  0
   19.9682    5.9098    0.0000 O   0  5
   20.3309    7.2882    0.0000 O   0  0
   16.7645    5.1713    0.0000 C   0  0
   14.3287    6.6613    0.0000 C   0  0
   13.6111    6.2507    0.0000 C   0  0
   12.8935    6.6613    0.0000 C   0  0
   12.1759    6.2507    0.0000 C   0  0
   11.4583    6.6613    0.0000 C   0  0
   10.7407    6.2507    0.0000 C   0  0
   10.0232    6.6613    0.0000 C   0  0
    9.3056    6.2507    0.0000 C   0  0
    8.5880    6.6613    0.0000 C   0  0
    7.8704    6.2507    0.0000 C   0  0
    7.1528    6.6613    0.0000 C   0  0
    6.4352    6.2507    0.0000 C   0  0
    5.7176    6.6613    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020131

> <Synonyms>
LMGP01020131

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020131

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26194

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.8937    6.2505    0.0000 C   0  0
   17.1817    6.6603    0.0000 C   0  0
   16.4696    6.2505    0.0000 O   0  0
   15.7578    6.6603    0.0000 C   0  0
   15.7578    7.4833    0.0000 O   0  0
   17.4821    5.5386    0.0000 O   0  0
   15.0459    6.2505    0.0000 C   0  0
   18.6058    6.6616    0.0000 C   0  0
   19.3178    6.2505    0.0000 O   0  0
   21.0805    6.2334    0.0000 O   0  0
   21.7925    5.8222    0.0000 C   0  0
   22.5046    6.2334    0.0000 C   0  0
   23.2166    5.8222    0.0000 N   0  3
   23.9287    6.2334    0.0000 C   0  0
   23.2166    5.0000    0.0000 C   0  0
   23.9287    5.4111    0.0000 C   0  0
   20.3309    6.5385    0.0000 P   0  0
   19.9682    5.9098    0.0000 O   0  5
   20.3309    7.2882    0.0000 O   0  0
   16.7645    5.1713    0.0000 C   0  0
   14.3287    6.6613    0.0000 C   0  0
   13.6111    6.2507    0.0000 C   0  0
   12.8935    6.6613    0.0000 C   0  0
   12.1759    6.2507    0.0000 C   0  0
   11.4583    6.6613    0.0000 C   0  0
   10.7407    6.2507    0.0000 C   0  0
   10.0232    6.6613    0.0000 C   0  0
    9.3056    6.2507    0.0000 C   0  0
    8.5880    6.6613    0.0000 C   0  0
    7.8704    6.2507    0.0000 C   0  0
    7.1528    6.6613    0.0000 C   0  0
    6.4352    6.2507    0.0000 C   0  0
    5.7176    6.6613    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020132

> <Synonyms>
LMGP01020132

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020132

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26195

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.8830    6.2495    0.0000 C   0  0  1  0  0  0
   17.1717    6.6589    0.0000 C   0  0
   16.4602    6.2495    0.0000 O   0  0
   15.7489    6.6589    0.0000 C   0  0
   15.7489    7.4812    0.0000 O   0  0
   17.4718    5.5381    0.0000 O   0  0
   15.0376    6.2495    0.0000 C   0  0
   18.5945    6.6602    0.0000 C   0  0
   19.3059    6.2495    0.0000 O   0  0
   21.0672    6.2323    0.0000 O   0  0
   21.7786    5.8216    0.0000 C   0  0
   22.4901    6.2323    0.0000 C   0  0
   23.2015    5.8216    0.0000 N   0  3
   23.9131    6.2323    0.0000 C   0  0
   23.2015    5.0000    0.0000 C   0  0
   23.9131    5.4108    0.0000 C   0  0
   20.3182    6.5372    0.0000 P   0  0
   19.9558    5.9091    0.0000 O   0  5
   20.3182    7.2863    0.0000 O   0  0
   16.7549    5.1712    0.0000 C   0  0
   16.0378    5.5825    0.0000 C   0  0
   15.3208    5.1712    0.0000 C   0  0
   14.6038    5.5825    0.0000 C   0  0
   13.8868    5.1712    0.0000 C   0  0
   13.1698    5.5825    0.0000 C   0  0
   12.4528    5.1712    0.0000 C   0  0
   11.7358    5.5825    0.0000 C   0  0
   11.0188    5.1712    0.0000 C   0  0
   10.3018    5.5825    0.0000 C   0  0
    9.5849    5.1712    0.0000 C   0  0
    8.8679    5.5825    0.0000 C   0  0
    8.1508    5.1712    0.0000 C   0  0
    7.4338    5.5825    0.0000 C   0  0
    6.7168    5.1712    0.0000 C   0  0
    5.9998    5.5825    0.0000 C   0  0
   14.3210    6.6599    0.0000 C   0  0
   13.6040    6.2497    0.0000 C   0  0
   12.8870    6.6599    0.0000 C   0  0
   12.1700    6.2497    0.0000 C   0  0
   11.4530    6.6599    0.0000 C   0  0
   10.7360    6.2497    0.0000 C   0  0
   10.0190    6.6599    0.0000 C   0  0
    9.3020    6.2497    0.0000 C   0  0
    8.5850    6.6599    0.0000 C   0  0
    7.8680    6.2497    0.0000 C   0  0
    7.1510    6.6599    0.0000 C   0  0
    6.4340    6.2497    0.0000 C   0  0
    5.7170    6.6599    0.0000 C   0  0
    5.0000    6.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020133

> <Synonyms>
LMGP01020133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020133

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26196

> <Molecular_Formula>
C40H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0  1  0  0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   17.9639    5.1683    0.0000 C   0  0
   17.2591    5.5725    0.0000 C   0  0
   16.5543    5.1683    0.0000 C   0  0
   15.8495    5.5725    0.0000 C   0  0
   15.1448    5.1683    0.0000 C   0  0
   14.4400    5.5725    0.0000 C   0  0
   13.7352    5.1683    0.0000 C   0  0
   13.0305    5.5725    0.0000 C   0  0
   12.3257    5.1683    0.0000 C   0  0
   11.6209    5.5725    0.0000 C   0  0
   10.9162    5.1683    0.0000 C   0  0
   10.2114    5.5725    0.0000 C   0  0
    9.5066    5.1683    0.0000 C   0  0
    8.8018    5.5725    0.0000 C   0  0
    8.0971    5.1683    0.0000 C   0  0
    7.3923    5.5725    0.0000 C   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020134

> <Synonyms>
LMGP01020134

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC

> <MMDid>
26197

> <Molecular_Formula>
C42H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.614191

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   16.8890    6.2501    0.0000 C   0  0
   16.1773    6.6598    0.0000 C   0  0
   15.4655    6.2501    0.0000 O   0  0
   14.7539    6.6598    0.0000 C   0  0
   14.7539    7.4825    0.0000 O   0  0
   16.4776    5.5384    0.0000 O   0  0
   14.0423    6.2501    0.0000 C   0  0
   17.6009    6.6611    0.0000 C   0  0
   18.3127    6.2501    0.0000 O   0  0
   20.0748    6.2330    0.0000 O   0  0
   20.7866    5.8220    0.0000 C   0  0
   21.4984    6.2330    0.0000 C   0  0
   22.2102    5.8220    0.0000 N   0  3
   22.9221    6.2330    0.0000 C   0  0
   22.2102    5.0000    0.0000 C   0  0
   22.9221    5.4110    0.0000 C   0  0
   19.3254    6.5380    0.0000 P   0  0
   18.9629    5.9096    0.0000 O   0  5
   19.3254    7.2875    0.0000 O   0  0
   15.7603    5.1713    0.0000 C   0  0
   15.0429    5.5828    0.0000 C   0  0
   14.3256    5.1713    0.0000 C   0  0
   13.6083    5.5828    0.0000 C   0  0
   12.8909    5.1713    0.0000 C   0  0
   12.1736    5.5828    0.0000 C   0  0
   11.4562    5.1713    0.0000 C   0  0
   10.7389    5.5828    0.0000 C   0  0
   10.0215    5.1713    0.0000 C   0  0
    9.3042    5.5828    0.0000 C   0  0
    8.5868    5.1713    0.0000 C   0  0
    7.8694    5.5828    0.0000 C   0  0
    7.1521    5.1713    0.0000 C   0  0
    6.4347    5.5828    0.0000 C   0  0
    5.7174    5.1713    0.0000 C   0  0
    5.0000    5.5828    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020135

> <Synonyms>
LMGP01020135

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020135

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26198

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3217    6.2499    0.0000 C   0  0  1  0  0  0
   17.6102    6.6596    0.0000 C   0  0
   16.8984    6.2499    0.0000 O   0  0
   16.1869    6.6596    0.0000 C   0  0
   16.1869    7.4820    0.0000 O   0  0
   17.9104    5.5383    0.0000 O   0  0
   15.4753    6.2499    0.0000 C   0  0
   19.0335    6.6609    0.0000 C   0  0
   19.7452    6.2499    0.0000 O   0  0
   21.5070    6.2328    0.0000 O   0  0
   22.2186    5.8219    0.0000 C   0  0
   22.9304    6.2328    0.0000 C   0  0
   23.6421    5.8219    0.0000 N   0  3
   24.3539    6.2328    0.0000 C   0  0
   23.6421    5.0000    0.0000 C   0  0
   24.3539    5.4109    0.0000 C   0  0
   20.7578    6.5378    0.0000 P   0  0
   20.3953    5.9094    0.0000 O   0  5
   20.7578    7.2871    0.0000 O   0  0
   17.1932    5.1712    0.0000 C   0  0
   16.4759    5.5827    0.0000 C   0  0
   15.7587    5.1712    0.0000 C   0  0
   15.0414    5.5827    0.0000 C   0  0
   14.3241    5.1712    0.0000 C   0  0
   13.6070    5.5827    0.0000 C   0  0
   12.8897    5.1712    0.0000 C   0  0
   12.1724    5.5827    0.0000 C   0  0
   11.4552    5.1712    0.0000 C   0  0
   10.7379    5.5827    0.0000 C   0  0
   10.0208    5.1712    0.0000 C   0  0
    9.3035    5.5827    0.0000 C   0  0
    8.5862    5.1712    0.0000 C   0  0
    7.8690    5.5827    0.0000 C   0  0
    7.1517    5.1712    0.0000 C   0  0
    6.4345    5.5827    0.0000 C   0  0
    5.7173    5.1712    0.0000 C   0  0
    5.0000    5.5827    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020136

> <Synonyms>
LMGP01020136

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020136

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCO[C@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26199

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3217    6.2499    0.0000 C   0  0  2  0  0  0
   17.6102    6.6596    0.0000 C   0  0
   16.8984    6.2499    0.0000 O   0  0
   16.1869    6.6596    0.0000 C   0  0
   16.1869    7.4820    0.0000 O   0  0
   17.9104    5.5383    0.0000 O   0  0
   15.4753    6.2499    0.0000 C   0  0
   19.0335    6.6609    0.0000 C   0  0
   19.7452    6.2499    0.0000 O   0  0
   21.5070    6.2328    0.0000 O   0  0
   22.2186    5.8219    0.0000 C   0  0
   22.9304    6.2328    0.0000 C   0  0
   23.6421    5.8219    0.0000 N   0  3
   24.3539    6.2328    0.0000 C   0  0
   23.6421    5.0000    0.0000 C   0  0
   24.3539    5.4109    0.0000 C   0  0
   20.7578    6.5378    0.0000 P   0  0
   20.3953    5.9094    0.0000 O   0  5
   20.7578    7.2871    0.0000 O   0  0
   17.1932    5.1712    0.0000 C   0  0
   16.4759    5.5827    0.0000 C   0  0
   15.7587    5.1712    0.0000 C   0  0
   15.0414    5.5827    0.0000 C   0  0
   14.3241    5.1712    0.0000 C   0  0
   13.6070    5.5827    0.0000 C   0  0
   12.8897    5.1712    0.0000 C   0  0
   12.1724    5.5827    0.0000 C   0  0
   11.4552    5.1712    0.0000 C   0  0
   10.7379    5.5827    0.0000 C   0  0
   10.0208    5.1712    0.0000 C   0  0
    9.3035    5.5827    0.0000 C   0  0
    8.5862    5.1712    0.0000 C   0  0
    7.8690    5.5827    0.0000 C   0  0
    7.1517    5.1712    0.0000 C   0  0
    6.4345    5.5827    0.0000 C   0  0
    5.7173    5.1712    0.0000 C   0  0
    5.0000    5.5827    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020137

> <Synonyms>
LMGP01020137

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26200

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3217    6.2499    0.0000 C   0  0
   17.6102    6.6596    0.0000 C   0  0
   16.8984    6.2499    0.0000 O   0  0
   16.1869    6.6596    0.0000 C   0  0
   16.1869    7.4820    0.0000 O   0  0
   17.9104    5.5383    0.0000 O   0  0
   15.4753    6.2499    0.0000 C   0  0
   19.0335    6.6609    0.0000 C   0  0
   19.7452    6.2499    0.0000 O   0  0
   21.5070    6.2328    0.0000 O   0  0
   22.2186    5.8219    0.0000 C   0  0
   22.9304    6.2328    0.0000 C   0  0
   23.6421    5.8219    0.0000 N   0  3
   24.3539    6.2328    0.0000 C   0  0
   23.6421    5.0000    0.0000 C   0  0
   24.3539    5.4109    0.0000 C   0  0
   20.7578    6.5378    0.0000 P   0  0
   20.3953    5.9094    0.0000 O   0  5
   20.7578    7.2871    0.0000 O   0  0
   17.1932    5.1712    0.0000 C   0  0
   16.4759    5.5827    0.0000 C   0  0
   15.7587    5.1712    0.0000 C   0  0
   15.0414    5.5827    0.0000 C   0  0
   14.3241    5.1712    0.0000 C   0  0
   13.6070    5.5827    0.0000 C   0  0
   12.8897    5.1712    0.0000 C   0  0
   12.1724    5.5827    0.0000 C   0  0
   11.4552    5.1712    0.0000 C   0  0
   10.7379    5.5827    0.0000 C   0  0
   10.0208    5.1712    0.0000 C   0  0
    9.3035    5.5827    0.0000 C   0  0
    8.5862    5.1712    0.0000 C   0  0
    7.8690    5.5827    0.0000 C   0  0
    7.1517    5.1712    0.0000 C   0  0
    6.4345    5.5827    0.0000 C   0  0
    5.7173    5.1712    0.0000 C   0  0
    5.0000    5.5827    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020138

> <Synonyms>
LMGP01020138

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020138

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26201

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   16.8888    6.2500    0.0000 C   0  0
   16.1772    6.6597    0.0000 C   0  0
   15.4653    6.2500    0.0000 O   0  0
   14.7538    6.6597    0.0000 C   0  0
   14.7538    7.4824    0.0000 O   0  0
   16.4775    5.5384    0.0000 O   0  0
   14.0420    6.2500    0.0000 C   0  0
   17.6007    6.6610    0.0000 C   0  0
   18.3124    6.2500    0.0000 O   0  0
   20.0745    6.2329    0.0000 O   0  0
   20.7863    5.8219    0.0000 C   0  0
   21.4982    6.2329    0.0000 C   0  0
   22.2099    5.8219    0.0000 N   0  3
   22.9217    6.2329    0.0000 C   0  0
   22.2099    5.0000    0.0000 C   0  0
   22.9217    5.4110    0.0000 C   0  0
   19.3251    6.5380    0.0000 P   0  0
   18.9626    5.9095    0.0000 O   0  5
   19.3251    7.2874    0.0000 O   0  0
   15.7601    5.1713    0.0000 C   0  0
   15.0428    5.5827    0.0000 C   0  0
   14.3255    5.1713    0.0000 C   0  0
   13.6080    5.5827    0.0000 C   0  0
   12.8907    5.1713    0.0000 C   0  0
   12.1734    5.5827    0.0000 C   0  0
   11.4561    5.1713    0.0000 C   0  0
   10.7387    5.5827    0.0000 C   0  0
   10.0214    5.1713    0.0000 C   0  0
    9.3041    5.5827    0.0000 C   0  0
    8.5867    5.1713    0.0000 C   0  0
    7.8693    5.5827    0.0000 C   0  0
    7.1520    5.1713    0.0000 C   0  0
    6.4347    5.5827    0.0000 C   0  0
    5.7173    5.1713    0.0000 C   0  0
    5.0000    5.5827    0.0000 C   0  0
   13.3251    6.6607    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020139

> <Synonyms>
LMGP01020139

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020139

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COC(=O)CC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26202

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   16.8870    6.2499    0.0000 C   0  0
   16.1754    6.6595    0.0000 C   0  0
   15.4637    6.2499    0.0000 O   0  0
   14.7522    6.6595    0.0000 C   0  0
   14.7522    7.4820    0.0000 O   0  0
   16.4757    5.5383    0.0000 O   0  0
   14.0407    6.2499    0.0000 C   0  0
   17.5987    6.6608    0.0000 C   0  0
   18.3104    6.2499    0.0000 O   0  0
   20.0722    6.2327    0.0000 O   0  0
   20.7838    5.8218    0.0000 C   0  0
   21.4956    6.2327    0.0000 C   0  0
   22.2072    5.8218    0.0000 N   0  3
   22.9190    6.2327    0.0000 C   0  0
   22.2072    5.0000    0.0000 C   0  0
   22.9190    5.4109    0.0000 C   0  0
   19.3230    6.5378    0.0000 P   0  0
   18.9605    5.9094    0.0000 O   0  5
   19.3230    7.2871    0.0000 O   0  0
   15.7585    5.1712    0.0000 C   0  0
   15.0412    5.5826    0.0000 C   0  0
   14.3240    5.1712    0.0000 C   0  0
   13.6068    5.5826    0.0000 C   0  0
   12.8895    5.1712    0.0000 C   0  0
   12.1723    5.5826    0.0000 C   0  0
   11.4551    5.1712    0.0000 C   0  0
   10.7378    5.5826    0.0000 C   0  0
   10.0206    5.1712    0.0000 C   0  0
    9.3034    5.5826    0.0000 C   0  0
    8.5862    5.1712    0.0000 C   0  0
    7.8689    5.5826    0.0000 C   0  0
    7.1517    5.1712    0.0000 C   0  0
    6.4345    5.5826    0.0000 C   0  0
    5.7172    5.1712    0.0000 C   0  0
    5.0000    5.5826    0.0000 C   0  0
   13.3239    6.6605    0.0000 C   0  0
   12.6066    6.2501    0.0000 C   0  0
   11.8894    6.6605    0.0000 C   0  0
   11.1722    6.2501    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020140

> <Synonyms>
LMGP01020140

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020140

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26203

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   10.7192    6.2508    0.0000 C   0  0
   10.0071    6.6608    0.0000 C   0  0
    9.2948    6.2508    0.0000 O   0  0
    8.5828    6.6608    0.0000 C   0  0
    8.5828    7.4839    0.0000 O   0  0
   10.3076    5.5387    0.0000 O   0  0
    7.8707    6.2508    0.0000 C   0  0
   11.4315    6.6621    0.0000 C   0  0
   12.1438    6.2508    0.0000 O   0  0
   13.9069    6.2337    0.0000 O   0  0
   14.6191    5.8225    0.0000 C   0  0
   15.3313    6.2337    0.0000 C   0  0
   16.0435    5.8225    0.0000 N   0  3
   16.7558    6.2337    0.0000 C   0  0
   16.0435    5.0000    0.0000 C   0  0
   16.7558    5.4112    0.0000 C   0  0
   13.1571    6.5389    0.0000 P   0  0
   12.7943    5.9101    0.0000 O   0  5
   13.1571    7.2888    0.0000 O   0  0
    9.5898    5.1714    0.0000 C   0  0
    8.8720    5.5831    0.0000 C   0  0
    8.1543    5.1714    0.0000 C   0  0
    7.4365    5.5831    0.0000 C   0  0
    6.7187    5.1714    0.0000 C   0  0
    6.0009    5.5831    0.0000 C   0  0
    7.1534    6.6618    0.0000 C   0  0
    6.4356    6.2510    0.0000 C   0  0
    5.7178    6.6618    0.0000 C   0  0
    5.0000    6.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020141

> <Synonyms>
LMGP01020141

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020141

> <Canonical_Smiles>
CCCCCCOC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26204

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   11.4353    6.2505    0.0000 C   0  0  1  0  0  0
   10.7234    6.6603    0.0000 C   0  0
   10.0113    6.2505    0.0000 O   0  0
    9.2995    6.6603    0.0000 C   0  0
    9.2995    7.4833    0.0000 O   0  0
   11.0238    5.5386    0.0000 O   0  0
    8.5876    6.2505    0.0000 C   0  0
   12.1475    6.6616    0.0000 C   0  0
   12.8596    6.2505    0.0000 O   0  0
   14.6223    6.2334    0.0000 O   0  0
   15.3343    5.8222    0.0000 C   0  0
   16.0464    6.2334    0.0000 C   0  0
   16.7584    5.8222    0.0000 N   0  3
   17.4705    6.2334    0.0000 C   0  0
   16.7584    5.0000    0.0000 C   0  0
   17.4705    5.4111    0.0000 C   0  0
   13.8727    6.5385    0.0000 P   0  0
   13.5100    5.9099    0.0000 O   0  5
   13.8727    7.2882    0.0000 O   0  0
   10.3062    5.1713    0.0000 C   0  0
    9.5886    5.5829    0.0000 C   0  0
    8.8710    5.1713    0.0000 C   0  0
    8.1534    5.5829    0.0000 C   0  0
    7.4358    5.1713    0.0000 C   0  0
    6.7182    5.5829    0.0000 C   0  0
    6.0006    5.1713    0.0000 C   0  0
    5.2831    5.5829    0.0000 C   0  0
    7.8704    6.6613    0.0000 C   0  0
    7.1528    6.2507    0.0000 C   0  0
    6.4352    6.6613    0.0000 C   0  0
    5.7176    6.2507    0.0000 C   0  0
    5.0000    6.6613    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020142

> <Synonyms>
LMGP01020142

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020142

> <Canonical_Smiles>
CCCCCCCCO[C@H](COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26205

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   13.5846    6.9524    0.0000 C   0  0  1  0  0  0
   12.8740    7.3614    0.0000 C   0  0
   12.1631    6.9524    0.0000 O   0  0
   13.1738    6.2418    0.0000 O   0  0
   14.2955    7.3627    0.0000 C   0  0
   15.0062    6.9524    0.0000 O   0  0
   16.7657    6.9354    0.0000 O   0  0
   17.4764    6.5249    0.0000 C   0  0
   18.1872    6.9354    0.0000 C   0  0
   18.8979    6.5249    0.0000 N   0  3
   19.6087    6.9354    0.0000 C   0  0
   18.8979    5.7041    0.0000 C   0  0
   19.6087    6.1146    0.0000 C   0  0
   16.0174    7.2399    0.0000 P   0  0
   15.6554    6.6123    0.0000 O   0  5
   16.0174    7.9883    0.0000 O   0  0
   12.4294    5.8217    0.0000 C   0  0
   12.4294    5.0000    0.0000 O   0  0
   11.7187    6.2323    0.0000 C   0  0
   11.4467    7.3617    0.0000 C   0  0
   10.7304    6.9529    0.0000 C   0  0
   10.0141    7.3617    0.0000 C   0  0
    9.2978    6.9529    0.0000 C   0  0
    8.5815    7.3617    0.0000 C   0  0
    7.8651    6.9529    0.0000 C   0  0
    7.1489    7.3617    0.0000 C   0  0
    6.4326    6.9529    0.0000 C   0  0
    5.7163    7.3617    0.0000 C   0  0
    5.0000    6.9529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020145

> <Synonyms>
LMGP01020145

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020145

> <Canonical_Smiles>
CC(=O)O[C@H](COCCCCCCCCC=C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26206

> <Molecular_Formula>
C20H40NO7P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.254241

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   14.3008    6.9524    0.0000 C   0  0  1  0  0  0
   13.5902    7.3615    0.0000 C   0  0
   12.8794    6.9524    0.0000 O   0  0
   13.8901    6.2418    0.0000 O   0  0
   15.0117    7.3628    0.0000 C   0  0
   15.7224    6.9524    0.0000 O   0  0
   17.4818    6.9354    0.0000 O   0  0
   18.1926    6.5249    0.0000 C   0  0
   18.9034    6.9354    0.0000 C   0  0
   19.6141    6.5249    0.0000 N   0  3
   20.3249    6.9354    0.0000 C   0  0
   19.6141    5.7042    0.0000 C   0  0
   20.3249    6.1146    0.0000 C   0  0
   16.7336    7.2399    0.0000 P   0  0
   16.3716    6.6124    0.0000 O   0  5
   16.7336    7.9883    0.0000 O   0  0
   13.1456    5.8217    0.0000 C   0  0
   13.1456    5.0000    0.0000 O   0  0
   12.4350    6.2323    0.0000 C   0  0
   12.1629    7.3618    0.0000 C   0  0
   11.4466    6.9529    0.0000 C   0  0
   10.7303    7.3618    0.0000 C   0  0
   10.0140    6.9529    0.0000 C   0  0
    9.2977    7.3618    0.0000 C   0  0
    8.5815    6.9529    0.0000 C   0  0
    7.8652    7.3618    0.0000 C   0  0
    7.1489    6.9529    0.0000 C   0  0
    6.4326    7.3618    0.0000 C   0  0
    5.7163    6.9529    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020146

> <Synonyms>
LMGP01020146

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020146

> <Canonical_Smiles>
CC(=O)O[C@H](COCCCCCCCCCC=C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26207

> <Molecular_Formula>
C21H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.269891

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.9312    6.9598    0.0000 C   0  0  1  0  0  0
   17.2178    7.3705    0.0000 C   0  0
   16.5043    6.9598    0.0000 O   0  0
   17.5188    6.2465    0.0000 O   0  0
   18.6446    7.3718    0.0000 C   0  0
   19.3580    6.9598    0.0000 O   0  0
   21.1242    6.9428    0.0000 O   0  0
   21.8376    6.5307    0.0000 C   0  0
   22.5512    6.9428    0.0000 C   0  0
   23.2646    6.5307    0.0000 N   0  3
   23.9780    6.9428    0.0000 C   0  0
   23.2646    5.7068    0.0000 C   0  0
   23.9780    6.1189    0.0000 C   0  0
   20.3731    7.2484    0.0000 P   0  0
   20.0097    6.6185    0.0000 O   0  5
   20.3731    7.9996    0.0000 O   0  0
   16.7716    5.8249    0.0000 C   0  0
   16.7716    5.0000    0.0000 O   0  0
   16.0582    6.2370    0.0000 C   0  0
   15.7851    7.3708    0.0000 C   0  0
   15.0661    6.9603    0.0000 C   0  0
   14.3471    7.3708    0.0000 C   0  0
   13.6280    6.9603    0.0000 C   0  0
   12.9091    7.3708    0.0000 C   0  0
   12.1901    6.9603    0.0000 C   0  0
   11.4711    7.3708    0.0000 C   0  0
   10.7521    6.9603    0.0000 C   0  0
   10.0330    7.3708    0.0000 C   0  0
    9.3140    6.9603    0.0000 C   0  0
    8.5950    7.3708    0.0000 C   0  0
    7.8760    7.3708    0.0000 C   0  0
    7.1571    6.9603    0.0000 C   0  0
    6.4380    7.3708    0.0000 C   0  0
    5.7190    6.9603    0.0000 C   0  0
    5.0000    7.3708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020147

> <Synonyms>
LMGP01020147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020147

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26208

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.8809    6.9522    0.0000 C   0  0
   17.1703    7.3612    0.0000 C   0  0
   16.4597    6.9522    0.0000 O   0  0
   17.4702    6.2416    0.0000 O   0  0
   18.5916    7.3625    0.0000 C   0  0
   19.3023    6.9522    0.0000 O   0  0
   21.0616    6.9352    0.0000 O   0  0
   21.7722    6.5248    0.0000 C   0  0
   22.4829    6.9352    0.0000 C   0  0
   23.1936    6.5248    0.0000 N   0  3
   23.9043    6.9352    0.0000 C   0  0
   23.1936    5.7041    0.0000 C   0  0
   23.9043    6.1145    0.0000 C   0  0
   20.3135    7.2397    0.0000 P   0  0
   19.9514    6.6122    0.0000 O   0  5
   20.3135    7.9879    0.0000 O   0  0
   16.7258    5.8217    0.0000 C   0  0
   16.7258    5.0000    0.0000 O   0  0
   16.0153    6.2322    0.0000 C   0  0
   15.7432    7.3615    0.0000 C   0  0
   15.0270    6.9527    0.0000 C   0  0
   14.3107    7.3615    0.0000 C   0  0
   13.5945    6.9527    0.0000 C   0  0
   12.8783    7.3615    0.0000 C   0  0
   12.1621    6.9527    0.0000 C   0  0
   11.4459    7.3615    0.0000 C   0  0
   10.7296    6.9527    0.0000 C   0  0
   10.0134    7.3615    0.0000 C   0  0
    9.2972    6.9527    0.0000 C   0  0
    8.5811    7.3615    0.0000 C   0  0
    7.8649    6.9527    0.0000 C   0  0
    7.1487    7.3615    0.0000 C   0  0
    6.4324    6.9527    0.0000 C   0  0
    5.7162    7.3615    0.0000 C   0  0
    5.0000    6.9527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020148

> <Synonyms>
LMGP01020148

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020148

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26209

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.9307    6.9597    0.0000 C   0  0
   17.2174    7.3704    0.0000 C   0  0
   16.5039    6.9597    0.0000 O   0  0
   17.5183    6.2465    0.0000 O   0  0
   18.6442    7.3717    0.0000 C   0  0
   19.3576    6.9597    0.0000 O   0  0
   21.1237    6.9427    0.0000 O   0  0
   21.8370    6.5306    0.0000 C   0  0
   22.5506    6.9427    0.0000 C   0  0
   23.2639    6.5306    0.0000 N   0  3
   23.9774    6.9427    0.0000 C   0  0
   23.2639    5.7068    0.0000 C   0  0
   23.9774    6.1188    0.0000 C   0  0
   20.3726    7.2482    0.0000 P   0  0
   20.0092    6.6184    0.0000 O   0  5
   20.3726    7.9995    0.0000 O   0  0
   16.7712    5.8248    0.0000 C   0  0
   16.7712    5.0000    0.0000 O   0  0
   16.0579    6.2369    0.0000 C   0  0
   15.7848    7.3707    0.0000 C   0  0
   15.0658    6.9602    0.0000 C   0  0
   14.3469    7.3707    0.0000 C   0  0
   13.6277    6.9602    0.0000 C   0  0
   12.9088    7.3707    0.0000 C   0  0
   12.1898    6.9602    0.0000 C   0  0
   11.4709    7.3707    0.0000 C   0  0
   10.7520    6.9602    0.0000 C   0  0
   10.0328    7.3707    0.0000 C   0  0
    9.3139    7.3707    0.0000 C   0  0
    8.5949    6.9602    0.0000 C   0  0
    7.8760    7.3707    0.0000 C   0  0
    7.1570    6.9602    0.0000 C   0  0
    6.4379    7.3707    0.0000 C   0  0
    5.7190    6.9602    0.0000 C   0  0
    5.0000    7.3707    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020149

> <Synonyms>
LMGP01020149

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020149

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26210

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0762    6.9199    0.0000 C   0  0  1  0  0  0
   18.3774    7.3221    0.0000 C   0  0
   17.6784    6.9199    0.0000 O   0  0
   18.6723    6.2211    0.0000 O   0  0
   19.7752    7.3234    0.0000 C   0  0
   20.4740    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9402    5.8080    0.0000 C   0  0
   17.9402    5.0000    0.0000 O   0  0
   17.2415    6.2118    0.0000 C   0  0
   16.9739    7.3224    0.0000 C   0  0
   16.2695    6.9203    0.0000 C   0  0
   15.5652    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    6.9203    0.0000 C   0  0
    9.9305    7.3224    0.0000 C   0  0
    9.2261    6.9203    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8174    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020150

> <Synonyms>
LMGP01020150

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020150

> <Canonical_Smiles>
CCCCCCC\C=C\CCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26211

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8610    6.9203    0.0000 C   0  0
   14.1567    7.3224    0.0000 C   0  0
   13.4523    6.9203    0.0000 C   0  0
   12.7480    7.3224    0.0000 C   0  0
   12.0436    6.9203    0.0000 C   0  0
   11.3393    7.3224    0.0000 C   0  0
   10.6349    6.9203    0.0000 C   0  0
    9.9306    7.3224    0.0000 C   0  0
    9.2262    6.9203    0.0000 C   0  0
    8.5219    7.3224    0.0000 C   0  0
    7.8175    6.9203    0.0000 C   0  0
    7.1132    7.3224    0.0000 C   0  0
    6.4088    6.9203    0.0000 C   0  0
    5.7045    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020151

> <Synonyms>
LMGP01020151

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020151

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26212

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4742    6.9199    0.0000 O   0  0
   22.2044    6.9031    0.0000 O   0  0
   22.9033    6.4995    0.0000 C   0  0
   23.6023    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4687    7.2026    0.0000 P   0  0
   21.1127    6.5855    0.0000 O   0  5
   21.4687    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8080    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8080    0.0000 C   0  0
   14.4246    6.2121    0.0000 C   0  0
   13.7203    5.8080    0.0000 C   0  0
   13.0160    6.2121    0.0000 C   0  0
   12.3117    5.8080    0.0000 C   0  0
   11.6073    6.2121    0.0000 C   0  0
   10.9030    5.8080    0.0000 C   0  0
   10.1986    6.2121    0.0000 C   0  0
    9.4942    5.8080    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0855    5.8080    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7480    7.3224    0.0000 C   0  0
   12.0436    6.9203    0.0000 C   0  0
   11.3393    7.3224    0.0000 C   0  0
   10.6349    7.3224    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2261    7.3224    0.0000 C   0  0
    8.5218    6.9203    0.0000 C   0  0
    7.8174    7.3224    0.0000 C   0  0
    7.1131    6.9203    0.0000 C   0  0
    6.4087    7.3224    0.0000 C   0  0
    5.7044    6.9203    0.0000 C   0  0
    5.0000    7.3224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020152

> <Synonyms>
LMGP01020152

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020152

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26213

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3776    7.3220    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7754    7.3233    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2025    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8079    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.5377    5.8079    0.0000 C   0  0
   15.8333    6.2121    0.0000 C   0  0
   15.1290    5.8079    0.0000 C   0  0
   14.4247    6.2121    0.0000 C   0  0
   13.7203    5.8079    0.0000 C   0  0
   13.0160    6.2121    0.0000 C   0  0
   12.3116    5.8079    0.0000 C   0  0
   11.6072    6.2121    0.0000 C   0  0
   10.9029    5.8079    0.0000 C   0  0
   10.1985    6.2121    0.0000 C   0  0
    9.4943    5.8079    0.0000 C   0  0
    8.7898    6.2121    0.0000 C   0  0
    8.0856    5.8079    0.0000 C   0  0
    7.3811    6.2121    0.0000 C   0  0
   16.9740    7.3223    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3223    0.0000 C   0  0
   14.8610    6.9203    0.0000 C   0  0
   14.1566    7.3223    0.0000 C   0  0
   13.4523    6.9203    0.0000 C   0  0
   12.7479    7.3223    0.0000 C   0  0
   12.0436    6.9203    0.0000 C   0  0
   11.3392    7.3223    0.0000 C   0  0
   10.6348    7.3223    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2261    7.3223    0.0000 C   0  0
    8.5219    6.9203    0.0000 C   0  0
    7.8174    7.3223    0.0000 C   0  0
    7.1132    6.9203    0.0000 C   0  0
    6.4087    7.3223    0.0000 C   0  0
    5.7045    6.9203    0.0000 C   0  0
    5.0000    7.3223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020153

> <Synonyms>
LMGP01020153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020153

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26214

> <Molecular_Formula>
C42H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.598541

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  2  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5652    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    7.3224    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2261    7.3224    0.0000 C   0  0
    8.5218    6.9203    0.0000 C   0  0
    7.8174    7.3224    0.0000 C   0  0
    7.1131    6.9203    0.0000 C   0  0
    6.4087    7.3224    0.0000 C   0  0
    5.7044    6.9203    0.0000 C   0  0
    5.0000    7.3224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020155

> <Synonyms>
LMGP01020155

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020155

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26215

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5652    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    7.3224    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2261    7.3224    0.0000 C   0  0
    8.5218    6.9203    0.0000 C   0  0
    7.8174    7.3224    0.0000 C   0  0
    7.1131    6.9203    0.0000 C   0  0
    6.4087    7.3224    0.0000 C   0  0
    5.7044    6.9203    0.0000 C   0  0
    5.0000    7.3224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020156

> <Synonyms>
LMGP01020156

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020156

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26216

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    6.8793    0.0000 C   0  0
   15.7667    7.2728    0.0000 C   0  0
   15.0774    6.8793    0.0000 C   0  0
   14.3881    7.2728    0.0000 C   0  0
   13.6988    6.8793    0.0000 C   0  0
   13.0095    7.2728    0.0000 C   0  0
   12.3201    6.8793    0.0000 C   0  0
   11.6308    7.2728    0.0000 C   0  0
   10.9415    7.2728    0.0000 C   0  0
   10.2522    6.8793    0.0000 C   0  0
    9.5629    7.2728    0.0000 C   0  0
    8.8736    6.8793    0.0000 C   0  0
    8.1843    7.2728    0.0000 C   0  0
    7.4949    6.8793    0.0000 C   0  0
    6.8056    7.2728    0.0000 C   0  0
    6.1163    6.8793    0.0000 C   0  0
    5.4270    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020157

> <Synonyms>
LMGP01020157

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020157

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26217

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6784    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7752    7.3234    0.0000 C   0  0
   20.4740    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9031    6.4995    0.0000 C   0  0
   23.6021    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1125    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2415    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4522    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0434    6.9203    0.0000 C   0  0
   11.3392    7.3224    0.0000 C   0  0
   10.6348    7.3224    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2260    7.3224    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8173    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7044    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020158

> <Synonyms>
LMGP01020158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020158

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26218

> <Molecular_Formula>
C28H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.363791

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6925    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4687    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4687    7.9386    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    6.9203    0.0000 C   0  0
   15.5653    7.3224    0.0000 C   0  0
   14.8609    6.9203    0.0000 C   0  0
   14.1566    7.3224    0.0000 C   0  0
   13.4523    6.9203    0.0000 C   0  0
   12.7479    7.3224    0.0000 C   0  0
   12.0435    6.9203    0.0000 C   0  0
   11.3393    7.3224    0.0000 C   0  0
   10.6348    7.3224    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2261    7.3224    0.0000 C   0  0
    8.5218    7.3224    0.0000 C   0  0
    7.8175    6.9203    0.0000 C   0  0
    7.1131    7.3224    0.0000 C   0  0
    6.4087    6.9203    0.0000 C   0  0
    5.7045    7.3224    0.0000 C   0  0
    5.0000    6.9203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01020159

> <Synonyms>
LMGP01020159

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01020159

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26219

> <Molecular_Formula>
C28H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.363791

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.2315    6.9354    0.0000 C   0  0  1  0  0  0
   17.5271    7.3410    0.0000 C   0  0
   16.8224    6.9354    0.0000 O   0  0
   16.1180    7.3410    0.0000 C   0  0
   17.8243    6.2308    0.0000 O   0  0
   18.9361    7.3423    0.0000 C   0  0
   19.6408    6.9354    0.0000 O   0  0
   21.6851    6.9127    0.0000 O   0  0
   22.3896    6.5059    0.0000 C   0  0
   23.0942    6.9127    0.0000 C   0  0
   23.7989    6.5059    0.0000 N   0  3
   24.5034    6.9127    0.0000 C   0  0
   23.7989    5.6923    0.0000 C   0  0
   24.5034    6.0991    0.0000 C   0  0
   20.9433    7.2146    0.0000 P   0  0
   20.5845    6.5926    0.0000 O   0  5
   20.9433    7.9564    0.0000 O   0  0
   17.0863    5.8145    0.0000 C   0  0
   17.0863    5.0000    0.0000 O   0  0
   16.3820    6.2215    0.0000 C   0  0
   15.6775    5.8145    0.0000 C   0  0
   14.9728    6.2215    0.0000 C   0  0
   14.2685    5.8145    0.0000 C   0  0
   13.5637    6.2215    0.0000 C   0  0
   12.8594    5.8145    0.0000 C   0  0
   12.1549    6.2215    0.0000 C   0  0
   11.4504    5.8145    0.0000 C   0  0
   10.6369    5.8145    0.0000 C   0  0
    9.9323    6.2213    0.0000 C   0  0
    9.2276    5.8145    0.0000 C   0  0
    8.5230    6.2213    0.0000 C   0  0
    7.8184    5.8145    0.0000 C   0  0
    7.1138    6.2213    0.0000 C   0  0
    6.4092    5.8145    0.0000 C   0  0
    5.7045    6.2213    0.0000 C   0  0
    5.0000    5.8145    0.0000 C   0  0
   15.4438    7.3410    0.0000 C   0  0
   14.7156    6.9206    0.0000 C   0  0
   13.9875    7.3410    0.0000 C   0  0
   13.2594    6.9206    0.0000 C   0  0
   12.5313    7.3410    0.0000 C   0  0
   11.8031    6.9206    0.0000 C   0  0
   11.0750    7.3410    0.0000 C   0  0
   10.3468    6.9206    0.0000 C   0  0
    9.6188    7.3410    0.0000 C   0  0
    8.8905    6.9206    0.0000 C   0  0
    8.1623    7.3410    0.0000 C   0  0
    7.4343    6.9206    0.0000 C   0  0
    6.7061    7.3410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  6  1  1  0
  7  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 11 13  1  0
 11 14  1  0
 15  8  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 18  5  1  0
  4 37  2  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
  7 15  1  0
  1  5  1  6
M  CHG  2  11   1  16  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030004

> <Synonyms>
LMGP01030004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030004

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26220

> <Molecular_Formula>
C40H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.551591

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3576    6.9570    0.0000 C   0  0
   17.6453    7.3670    0.0000 C   0  0
   16.9328    6.9570    0.0000 O   0  0
   17.9459    6.2447    0.0000 O   0  0
   19.0701    7.3683    0.0000 C   0  0
   19.7826    6.9570    0.0000 O   0  0
   21.5462    6.9399    0.0000 O   0  0
   22.2586    6.5285    0.0000 C   0  0
   22.9711    6.9399    0.0000 C   0  0
   23.6835    6.5285    0.0000 N   0  3
   24.3960    6.9399    0.0000 C   0  0
   23.6835    5.7058    0.0000 C   0  0
   24.3960    6.1173    0.0000 C   0  0
   20.7962    7.2452    0.0000 P   0  0
   20.4334    6.6161    0.0000 O   0  5
   20.7962    7.9955    0.0000 O   0  0
   17.1997    5.8237    0.0000 C   0  0
   17.1997    5.0000    0.0000 O   0  0
   16.4874    6.2352    0.0000 C   0  0
   15.7699    5.8237    0.0000 C   0  0
   15.0519    6.2355    0.0000 C   0  0
   14.3339    5.8237    0.0000 C   0  0
   13.6159    6.2355    0.0000 C   0  0
   12.8979    5.8237    0.0000 C   0  0
   12.1799    6.2355    0.0000 C   0  0
   11.4619    5.8237    0.0000 C   0  0
   10.7439    5.8237    0.0000 C   0  0
   10.0260    6.2355    0.0000 C   0  0
    9.3080    5.8237    0.0000 C   0  0
    8.5900    6.2355    0.0000 C   0  0
    7.8720    5.8237    0.0000 C   0  0
    7.1539    6.2355    0.0000 C   0  0
    6.4360    5.8237    0.0000 C   0  0
    5.7180    6.2355    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   16.2146    7.3673    0.0000 C   0  0
   15.4967    6.9575    0.0000 C   0  0
   14.7787    7.3673    0.0000 C   0  0
   14.0607    6.9575    0.0000 C   0  0
   13.3426    7.3673    0.0000 C   0  0
   12.6246    6.9575    0.0000 C   0  0
   11.9067    7.3673    0.0000 C   0  0
   11.1887    6.9575    0.0000 C   0  0
   10.4707    7.3673    0.0000 C   0  0
    9.7527    6.9575    0.0000 C   0  0
    9.0347    7.3673    0.0000 C   0  0
    8.3168    6.9575    0.0000 C   0  0
    7.5987    7.3673    0.0000 C   0  0
    6.8807    6.9575    0.0000 C   0  0
    6.1627    7.3673    0.0000 C   0  0
    5.4447    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030005

> <Synonyms>
LMGP01030005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030005

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26221

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3920    6.9621    0.0000 C   0  0  1  0  0  0
   17.6779    7.3732    0.0000 C   0  0
   16.9635    6.9621    0.0000 O   0  0
   17.9792    6.2479    0.0000 O   0  0
   19.1063    7.3745    0.0000 C   0  0
   19.8206    6.9621    0.0000 O   0  0
   21.5887    6.9450    0.0000 O   0  0
   22.3029    6.5325    0.0000 C   0  0
   23.0173    6.9450    0.0000 C   0  0
   23.7315    6.5325    0.0000 N   0  3
   24.4459    6.9450    0.0000 C   0  0
   23.7315    5.7076    0.0000 C   0  0
   24.4459    6.1202    0.0000 C   0  0
   20.8369    7.2510    0.0000 P   0  0
   20.4729    6.6203    0.0000 O   0  5
   20.8369    8.0031    0.0000 O   0  0
   17.2311    5.8258    0.0000 C   0  0
   17.2311    5.0000    0.0000 O   0  0
   16.5169    6.2384    0.0000 C   0  0
   15.7976    5.8258    0.0000 C   0  0
   15.0777    6.2387    0.0000 C   0  0
   14.3579    5.8258    0.0000 C   0  0
   13.6381    6.2387    0.0000 C   0  0
   12.9182    5.8258    0.0000 C   0  0
   12.1984    6.2387    0.0000 C   0  0
   11.4786    5.8258    0.0000 C   0  0
   10.7587    5.8258    0.0000 C   0  0
   10.0389    6.2387    0.0000 C   0  0
    9.3190    5.8258    0.0000 C   0  0
    8.5992    6.2387    0.0000 C   0  0
    7.8794    5.8258    0.0000 C   0  0
    7.1595    6.2387    0.0000 C   0  0
    6.4397    5.8258    0.0000 C   0  0
    5.7198    6.2387    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   16.2435    7.3735    0.0000 C   0  0
   15.5236    7.3735    0.0000 C   0  0
   14.8038    6.9626    0.0000 C   0  0
   14.0840    7.3735    0.0000 C   0  0
   13.3641    6.9626    0.0000 C   0  0
   12.6443    7.3735    0.0000 C   0  0
   11.9245    6.9626    0.0000 C   0  0
   11.2046    7.3735    0.0000 C   0  0
   10.4848    6.9626    0.0000 C   0  0
    9.7649    7.3735    0.0000 C   0  0
    9.0451    6.9626    0.0000 C   0  0
    8.3253    7.3735    0.0000 C   0  0
    7.6054    6.9626    0.0000 C   0  0
    6.8856    7.3735    0.0000 C   0  0
    6.1657    6.9626    0.0000 C   0  0
    5.4459    7.3735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030006

> <Synonyms>
LMGP01030006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030006

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26222

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3920    6.9621    0.0000 C   0  0
   17.6779    7.3732    0.0000 C   0  0
   16.9635    6.9621    0.0000 O   0  0
   17.9792    6.2479    0.0000 O   0  0
   19.1063    7.3745    0.0000 C   0  0
   19.8206    6.9621    0.0000 O   0  0
   21.5887    6.9450    0.0000 O   0  0
   22.3029    6.5325    0.0000 C   0  0
   23.0173    6.9450    0.0000 C   0  0
   23.7315    6.5325    0.0000 N   0  3
   24.4459    6.9450    0.0000 C   0  0
   23.7315    5.7076    0.0000 C   0  0
   24.4459    6.1202    0.0000 C   0  0
   20.8369    7.2510    0.0000 P   0  0
   20.4729    6.6203    0.0000 O   0  5
   20.8369    8.0031    0.0000 O   0  0
   17.2311    5.8258    0.0000 C   0  0
   17.2311    5.0000    0.0000 O   0  0
   16.5169    6.2384    0.0000 C   0  0
   15.7976    5.8258    0.0000 C   0  0
   15.0777    6.2387    0.0000 C   0  0
   14.3579    5.8258    0.0000 C   0  0
   13.6381    6.2387    0.0000 C   0  0
   12.9182    5.8258    0.0000 C   0  0
   12.1984    6.2387    0.0000 C   0  0
   11.4786    5.8258    0.0000 C   0  0
   10.7587    5.8258    0.0000 C   0  0
   10.0389    6.2387    0.0000 C   0  0
    9.3190    5.8258    0.0000 C   0  0
    8.5992    6.2387    0.0000 C   0  0
    7.8794    5.8258    0.0000 C   0  0
    7.1595    6.2387    0.0000 C   0  0
    6.4397    5.8258    0.0000 C   0  0
    5.7198    6.2387    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   16.2435    7.3735    0.0000 C   0  0
   15.5236    7.3735    0.0000 C   0  0
   14.8038    6.9626    0.0000 C   0  0
   14.0840    7.3735    0.0000 C   0  0
   13.3641    6.9626    0.0000 C   0  0
   12.6443    7.3735    0.0000 C   0  0
   11.9245    6.9626    0.0000 C   0  0
   11.2046    7.3735    0.0000 C   0  0
   10.4848    6.9626    0.0000 C   0  0
    9.7649    7.3735    0.0000 C   0  0
    9.0451    6.9626    0.0000 C   0  0
    8.3253    7.3735    0.0000 C   0  0
    7.6054    6.9626    0.0000 C   0  0
    6.8856    7.3735    0.0000 C   0  0
    6.1657    6.9626    0.0000 C   0  0
    5.4459    7.3735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030007

> <Synonyms>
LMGP01030007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030007

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26223

> <Molecular_Formula>
C42H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.582891

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.4270    6.9672    0.0000 C   0  0  1  0  0  0
   17.7110    7.3794    0.0000 C   0  0
   16.9948    6.9672    0.0000 O   0  0
   18.0131    6.2512    0.0000 O   0  0
   19.1432    7.3807    0.0000 C   0  0
   19.8593    6.9672    0.0000 O   0  0
   21.6322    6.9501    0.0000 O   0  0
   22.3483    6.5365    0.0000 C   0  0
   23.0645    6.9501    0.0000 C   0  0
   23.7806    6.5365    0.0000 N   0  3
   24.4968    6.9501    0.0000 C   0  0
   23.7806    5.7095    0.0000 C   0  0
   24.4968    6.1231    0.0000 C   0  0
   20.8783    7.2569    0.0000 P   0  0
   20.5135    6.6246    0.0000 O   0  5
   20.8783    8.0110    0.0000 O   0  0
   17.2630    5.8280    0.0000 C   0  0
   17.2630    5.0000    0.0000 O   0  0
   16.5471    6.2417    0.0000 C   0  0
   15.8259    5.8280    0.0000 C   0  0
   15.1042    6.2420    0.0000 C   0  0
   14.3824    5.8280    0.0000 C   0  0
   13.6607    6.2420    0.0000 C   0  0
   12.9390    5.8280    0.0000 C   0  0
   12.2173    6.2420    0.0000 C   0  0
   11.4955    5.8280    0.0000 C   0  0
   10.7738    5.8280    0.0000 C   0  0
   10.0521    6.2420    0.0000 C   0  0
    9.3304    5.8280    0.0000 C   0  0
    8.6086    5.8280    0.0000 C   0  0
    7.8869    6.2420    0.0000 C   0  0
    7.1652    5.8280    0.0000 C   0  0
    6.4435    6.2420    0.0000 C   0  0
    5.7217    5.8280    0.0000 C   0  0
    5.0000    6.2420    0.0000 C   0  0
   16.2730    7.3797    0.0000 C   0  0
   15.5512    7.3797    0.0000 C   0  0
   14.8295    6.9677    0.0000 C   0  0
   14.1078    7.3797    0.0000 C   0  0
   13.3861    6.9677    0.0000 C   0  0
   12.6643    7.3797    0.0000 C   0  0
   11.9426    6.9677    0.0000 C   0  0
   11.2209    7.3797    0.0000 C   0  0
   10.4992    6.9677    0.0000 C   0  0
    9.7774    7.3797    0.0000 C   0  0
    9.0557    6.9677    0.0000 C   0  0
    8.3340    7.3797    0.0000 C   0  0
    7.6122    6.9677    0.0000 C   0  0
    6.8905    7.3797    0.0000 C   0  0
    6.1688    6.9677    0.0000 C   0  0
    5.4471    7.3797    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030008

> <Synonyms>
LMGP01030008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030008

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26224

> <Molecular_Formula>
C42H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.567241

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.9312    6.9598    0.0000 C   0  0  1  0  0  0
   17.2178    7.3705    0.0000 C   0  0
   16.5043    6.9598    0.0000 O   0  0
   17.5188    6.2465    0.0000 O   0  0
   18.6446    7.3718    0.0000 C   0  0
   19.3580    6.9598    0.0000 O   0  0
   21.1242    6.9428    0.0000 O   0  0
   21.8376    6.5307    0.0000 C   0  0
   22.5512    6.9428    0.0000 C   0  0
   23.2646    6.5307    0.0000 N   0  3
   23.9780    6.9428    0.0000 C   0  0
   23.2646    5.7068    0.0000 C   0  0
   23.9780    6.1189    0.0000 C   0  0
   20.3731    7.2484    0.0000 P   0  0
   20.0097    6.6185    0.0000 O   0  5
   20.3731    7.9996    0.0000 O   0  0
   16.7716    5.8249    0.0000 C   0  0
   16.7716    5.0000    0.0000 O   0  0
   16.0582    6.2370    0.0000 C   0  0
   15.7851    7.3708    0.0000 C   0  0
   15.0661    7.3708    0.0000 C   0  0
   14.3471    6.9603    0.0000 C   0  0
   13.6280    7.3708    0.0000 C   0  0
   12.9091    6.9603    0.0000 C   0  0
   12.1901    7.3708    0.0000 C   0  0
   11.4711    6.9603    0.0000 C   0  0
   10.7521    7.3708    0.0000 C   0  0
   10.0330    6.9603    0.0000 C   0  0
    9.3140    7.3708    0.0000 C   0  0
    8.5950    6.9603    0.0000 C   0  0
    7.8760    7.3708    0.0000 C   0  0
    7.1571    6.9603    0.0000 C   0  0
    6.4380    7.3708    0.0000 C   0  0
    5.7190    6.9603    0.0000 C   0  0
    5.0000    7.3708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030009

> <Synonyms>
LMGP01030009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030009

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26225

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    7.2728    0.0000 C   0  0
   15.7667    6.8793    0.0000 C   0  0
   15.0774    7.2728    0.0000 C   0  0
   14.3881    6.8793    0.0000 C   0  0
   13.6988    7.2728    0.0000 C   0  0
   13.0095    6.8793    0.0000 C   0  0
   12.3201    7.2728    0.0000 C   0  0
   11.6308    6.8793    0.0000 C   0  0
   10.9415    7.2728    0.0000 C   0  0
   10.2522    6.8793    0.0000 C   0  0
    9.5629    7.2728    0.0000 C   0  0
    8.8736    6.8793    0.0000 C   0  0
    8.1843    7.2728    0.0000 C   0  0
    7.4949    6.8793    0.0000 C   0  0
    6.8056    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030010

> <Synonyms>
LMGP01030010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030010

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26226

> <Molecular_Formula>
C44H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.567241

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.9199    0.0000 C   0  0  1  0  0  0
   18.3775    7.3221    0.0000 C   0  0
   17.6785    6.9199    0.0000 O   0  0
   18.6724    6.2211    0.0000 O   0  0
   19.7753    7.3234    0.0000 C   0  0
   20.4741    6.9199    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9032    6.4995    0.0000 C   0  0
   23.6022    6.9031    0.0000 C   0  0
   24.3010    6.4995    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0961    0.0000 C   0  0
   21.4686    7.2026    0.0000 P   0  0
   21.1126    6.5855    0.0000 O   0  5
   21.4686    7.9385    0.0000 O   0  0
   17.9403    5.8080    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2416    6.2118    0.0000 C   0  0
   16.9740    7.3224    0.0000 C   0  0
   16.2696    7.3224    0.0000 C   0  0
   15.5653    6.9203    0.0000 C   0  0
   14.8609    7.3224    0.0000 C   0  0
   14.1566    6.9203    0.0000 C   0  0
   13.4522    7.3224    0.0000 C   0  0
   12.7479    6.9203    0.0000 C   0  0
   12.0435    7.3224    0.0000 C   0  0
   11.3392    6.9203    0.0000 C   0  0
   10.6348    7.3224    0.0000 C   0  0
    9.9305    6.9203    0.0000 C   0  0
    9.2261    7.3224    0.0000 C   0  0
    8.5218    6.9203    0.0000 C   0  0
    7.8174    7.3224    0.0000 C   0  0
    7.1131    6.9203    0.0000 C   0  0
    6.4087    7.3224    0.0000 C   0  0
    5.7044    6.9203    0.0000 C   0  0
    5.0000    7.3224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030011

> <Synonyms>
LMGP01030011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

> <MMDid>
26227

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  1  0  0  0
   18.5189    7.2725    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   19.8868    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8625    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6320    6.8625    0.0000 C   0  0
   24.3160    6.4675    0.0000 N   0  3
   25.0000    6.8625    0.0000 C   0  0
   24.3160    5.6776    0.0000 C   0  0
   25.0000    6.0727    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  5
   21.5439    7.8758    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1862    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    5.7908    0.0000 C   0  0
   13.9611    6.1862    0.0000 C   0  0
   13.2718    5.7908    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1862    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    5.7908    0.0000 C   0  0
    9.8252    6.1862    0.0000 C   0  0
    9.1359    5.7908    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1862    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1862    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1862    0.0000 C   0  0
   17.1453    7.2728    0.0000 C   0  0
   16.4560    7.2728    0.0000 C   0  0
   15.7667    6.8793    0.0000 C   0  0
   15.0774    7.2728    0.0000 C   0  0
   14.3881    6.8793    0.0000 C   0  0
   13.6988    7.2728    0.0000 C   0  0
   13.0095    6.8793    0.0000 C   0  0
   12.3201    7.2728    0.0000 C   0  0
   11.6308    6.8793    0.0000 C   0  0
   10.9415    7.2728    0.0000 C   0  0
   10.2522    6.8793    0.0000 C   0  0
    9.5629    7.2728    0.0000 C   0  0
    8.8736    6.8793    0.0000 C   0  0
    8.1843    7.2728    0.0000 C   0  0
    7.4949    6.8793    0.0000 C   0  0
    6.8056    7.2728    0.0000 C   0  0
    6.1163    6.8793    0.0000 C   0  0
    5.4270    7.2728    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030012

> <Synonyms>
LMGP01030012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26228

> <Molecular_Formula>
C46H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
793.598541

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0764    6.9198    0.0000 C   0  0  1  0  0  0
   18.3774    7.3220    0.0000 C   0  0
   17.6785    6.9198    0.0000 O   0  0
   18.6723    6.2211    0.0000 O   0  0
   19.7753    7.3233    0.0000 C   0  0
   20.4741    6.9198    0.0000 O   0  0
   22.2043    6.9031    0.0000 O   0  0
   22.9031    6.4994    0.0000 C   0  0
   23.6021    6.9031    0.0000 C   0  0
   24.3010    6.4994    0.0000 N   0  3
   25.0000    6.9031    0.0000 C   0  0
   24.3010    5.6924    0.0000 C   0  0
   25.0000    6.0960    0.0000 C   0  0
   21.4685    7.2026    0.0000 P   0  0
   21.1125    6.5854    0.0000 O   0  5
   21.4685    7.9385    0.0000 O   0  0
   17.9403    5.8081    0.0000 C   0  0
   17.9403    5.0000    0.0000 O   0  0
   17.2415    6.2117    0.0000 C   0  0
   16.5377    5.8081    0.0000 C   0  0
   15.8333    6.2117    0.0000 C   0  0
   15.1290    5.8081    0.0000 C   0  0
   14.4246    6.2117    0.0000 C   0  0
   13.7202    5.8081    0.0000 C   0  0
   13.0159    6.2117    0.0000 C   0  0
   12.3116    5.8081    0.0000 C   0  0
   11.6072    5.8081    0.0000 C   0  0
   10.9028    6.2117    0.0000 C   0  0
   10.1985    5.8081    0.0000 C   0  0
    9.4941    6.2117    0.0000 C   0  0
    8.7899    5.8081    0.0000 C   0  0
    8.0855    6.2117    0.0000 C   0  0
    7.3812    5.8081    0.0000 C   0  0
    6.6768    6.2117    0.0000 C   0  0
    5.9724    5.8081    0.0000 C   0  0
   16.9740    7.3220    0.0000 C   0  0
   16.2697    7.3220    0.0000 C   0  0
   15.5653    6.9198    0.0000 C   0  0
   14.8609    7.3220    0.0000 C   0  0
   14.1565    6.9198    0.0000 C   0  0
   13.4522    7.3220    0.0000 C   0  0
   12.7479    6.9198    0.0000 C   0  0
   12.0435    7.3220    0.0000 C   0  0
   11.3392    6.9198    0.0000 C   0  0
   10.6348    7.3220    0.0000 C   0  0
    9.9304    6.9198    0.0000 C   0  0
    9.2261    7.3220    0.0000 C   0  0
    8.5218    6.9198    0.0000 C   0  0
    7.8174    7.3220    0.0000 C   0  0
    7.1131    6.9198    0.0000 C   0  0
    6.4087    7.3220    0.0000 C   0  0
    5.7043    6.9198    0.0000 C   0  0
    5.0000    7.3220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030013

> <Synonyms>
LMGP01030013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26229

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.5766    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1259    0.0000 C   0  0
   18.2969    6.7577    0.0000 O   0  0
   19.2067    6.1180    0.0000 O   0  0
   20.2165    7.1271    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7424    0.0000 O   0  0
   23.0802    6.3728    0.0000 C   0  0
   23.7201    6.7424    0.0000 C   0  0
   24.3600    6.3728    0.0000 N   0  3
   25.0000    6.7424    0.0000 C   0  0
   24.3600    5.6340    0.0000 C   0  0
   25.0000    6.0035    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4408    6.4515    0.0000 O   0  5
   21.7668    7.6903    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6074    6.1094    0.0000 C   0  0
   15.9626    6.1094    0.0000 C   0  0
   15.3177    5.7398    0.0000 C   0  0
   14.6729    6.1094    0.0000 C   0  0
   14.0280    6.1094    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7383    6.1094    0.0000 C   0  0
   12.0934    6.1094    0.0000 C   0  0
   11.4486    5.7398    0.0000 C   0  0
   10.8037    6.1094    0.0000 C   0  0
   10.1590    6.1094    0.0000 C   0  0
    9.5141    5.7398    0.0000 C   0  0
    8.8692    6.1094    0.0000 C   0  0
    8.2243    6.1094    0.0000 C   0  0
    7.5795    5.7398    0.0000 C   0  0
    6.9346    6.1094    0.0000 C   0  0
    6.2898    6.1094    0.0000 C   0  0
    5.6448    5.7398    0.0000 C   0  0
    5.0000    6.1094    0.0000 C   0  0
   17.6518    7.1259    0.0000 C   0  0
   17.0070    7.1259    0.0000 C   0  0
   16.3621    6.7577    0.0000 C   0  0
   15.7172    7.1259    0.0000 C   0  0
   15.0724    6.7577    0.0000 C   0  0
   14.4275    7.1259    0.0000 C   0  0
   13.7827    6.7577    0.0000 C   0  0
   13.1377    7.1259    0.0000 C   0  0
   12.4929    6.7577    0.0000 C   0  0
   11.8480    7.1259    0.0000 C   0  0
   11.2032    6.7577    0.0000 C   0  0
   10.5583    7.1259    0.0000 C   0  0
    9.9135    6.7577    0.0000 C   0  0
    9.2686    7.1259    0.0000 C   0  0
    8.6237    6.7577    0.0000 C   0  0
    7.9789    7.1259    0.0000 C   0  0
    7.3340    6.7577    0.0000 C   0  0
    6.6892    7.1259    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01030014

> <Synonyms>
LMGP01030014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01030014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26230

> <Molecular_Formula>
C48H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.598541

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   16.8761    6.2487    0.0000 C   0  0
   16.1653    6.6579    0.0000 C   0  0
   15.4542    6.2487    0.0000 O   0  0
   16.4652    5.5378    0.0000 O   0  0
   17.5872    6.6592    0.0000 C   0  0
   18.2983    6.2487    0.0000 O   0  0
   20.0585    6.2317    0.0000 O   0  0
   20.7695    5.8211    0.0000 C   0  0
   21.4806    6.2317    0.0000 C   0  0
   22.1916    5.8211    0.0000 N   0  3
   22.9026    6.2317    0.0000 C   0  0
   22.1916    5.0000    0.0000 C   0  0
   22.9026    5.4106    0.0000 C   0  0
   19.3100    6.5363    0.0000 P   0  0
   18.9478    5.9085    0.0000 O   0  5
   19.3100    7.2850    0.0000 O   0  0
   15.7486    5.1634    0.0000 C   0  0
   15.0320    5.5764    0.0000 C   0  0
   14.3154    5.1634    0.0000 C   0  0
   13.5989    5.5764    0.0000 C   0  0
   12.8823    5.1634    0.0000 C   0  0
   12.1657    5.5764    0.0000 C   0  0
   11.4492    5.1634    0.0000 C   0  0
   10.7326    5.5764    0.0000 C   0  0
   10.0160    5.1634    0.0000 C   0  0
    9.2994    5.5764    0.0000 C   0  0
    8.5828    5.1634    0.0000 C   0  0
    7.8663    5.5764    0.0000 C   0  0
    7.1497    5.1634    0.0000 C   0  0
    6.4331    5.5764    0.0000 C   0  0
    5.7166    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   14.7374    6.6582    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040005

> <Synonyms>
LMGP01040005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26231

> <Molecular_Formula>
C25H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.368876

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.3071    6.2485    0.0000 C   0  0  1  0  0  0
   17.5963    6.6577    0.0000 C   0  0
   16.8853    6.2485    0.0000 O   0  0
   17.8962    5.5377    0.0000 O   0  0
   19.0180    6.6590    0.0000 C   0  0
   19.7289    6.2485    0.0000 O   0  0
   21.4888    6.2315    0.0000 O   0  0
   22.1997    5.8209    0.0000 C   0  0
   22.9107    6.2315    0.0000 C   0  0
   23.6215    5.8209    0.0000 N   0  3
   24.3325    6.2315    0.0000 C   0  0
   23.6215    5.0000    0.0000 C   0  0
   24.3325    5.4106    0.0000 C   0  0
   20.7404    6.5361    0.0000 P   0  0
   20.3783    5.9084    0.0000 O   0  5
   20.7404    7.2847    0.0000 O   0  0
   17.1796    5.1634    0.0000 C   0  0
   16.4632    5.5764    0.0000 C   0  0
   15.7468    5.1634    0.0000 C   0  0
   15.0303    5.5764    0.0000 C   0  0
   14.3139    5.1634    0.0000 C   0  0
   13.5974    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1645    5.5764    0.0000 C   0  0
   11.4480    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0151    5.1634    0.0000 C   0  0
    9.2987    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8658    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1686    6.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040006

> <Synonyms>
LMGP01040006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCO[C@H](COC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26232

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.3071    6.2485    0.0000 C   0  0
   17.5963    6.6577    0.0000 C   0  0
   16.8853    6.2485    0.0000 O   0  0
   17.8962    5.5377    0.0000 O   0  0
   19.0180    6.6590    0.0000 C   0  0
   19.7289    6.2485    0.0000 O   0  0
   21.4888    6.2315    0.0000 O   0  0
   22.1997    5.8209    0.0000 C   0  0
   22.9107    6.2315    0.0000 C   0  0
   23.6215    5.8209    0.0000 N   0  3
   24.3325    6.2315    0.0000 C   0  0
   23.6215    5.0000    0.0000 C   0  0
   24.3325    5.4106    0.0000 C   0  0
   20.7404    6.5361    0.0000 P   0  0
   20.3783    5.9084    0.0000 O   0  5
   20.7404    7.2847    0.0000 O   0  0
   17.1796    5.1634    0.0000 C   0  0
   16.4632    5.5764    0.0000 C   0  0
   15.7468    5.1634    0.0000 C   0  0
   15.0303    5.5764    0.0000 C   0  0
   14.3139    5.1634    0.0000 C   0  0
   13.5974    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1645    5.5764    0.0000 C   0  0
   11.4480    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0151    5.1634    0.0000 C   0  0
    9.2987    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8658    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1686    6.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040007

> <Synonyms>
LMGP01040007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26233

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   13.5912    6.2492    0.0000 C   0  0
   12.8800    6.6586    0.0000 C   0  0
   12.1686    6.2492    0.0000 O   0  0
   13.1801    5.5380    0.0000 O   0  0
   14.3025    6.6599    0.0000 C   0  0
   15.0137    6.2492    0.0000 O   0  0
   16.7746    6.2322    0.0000 O   0  0
   17.4858    5.8214    0.0000 C   0  0
   18.1972    6.2322    0.0000 C   0  0
   18.9085    5.8214    0.0000 N   0  3
   19.6198    6.2322    0.0000 C   0  0
   18.9085    5.0000    0.0000 C   0  0
   19.6198    5.4108    0.0000 C   0  0
   16.0258    6.5369    0.0000 P   0  0
   15.6634    5.9089    0.0000 O   0  5
   16.0258    7.2859    0.0000 O   0  0
   12.4631    5.1635    0.0000 C   0  0
   11.7463    5.5767    0.0000 C   0  0
   11.0295    5.1635    0.0000 C   0  0
   10.3126    5.5767    0.0000 C   0  0
    9.5958    5.1635    0.0000 C   0  0
    8.8789    5.5767    0.0000 C   0  0
    8.1621    5.1635    0.0000 C   0  0
    7.4452    5.5767    0.0000 C   0  0
    6.7284    5.1635    0.0000 C   0  0
    6.0115    5.5767    0.0000 C   0  0
   11.4516    6.6589    0.0000 C   0  0
   10.7347    6.2497    0.0000 C   0  0
   10.0179    6.6589    0.0000 C   0  0
    9.3011    6.2497    0.0000 C   0  0
    8.5842    6.6589    0.0000 C   0  0
    7.8674    6.2497    0.0000 C   0  0
    7.1505    6.6589    0.0000 C   0  0
    6.4337    6.2497    0.0000 C   0  0
    5.7168    6.6589    0.0000 C   0  0
    5.0000    6.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040008

> <Synonyms>
LMGP01040008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040008

> <Canonical_Smiles>
CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCC

> <MMDid>
26234

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   14.0120    6.2490    0.0000 C   0  0
   13.3010    6.6583    0.0000 C   0  0
   12.5897    6.2490    0.0000 O   0  0
   13.6010    5.5379    0.0000 O   0  0
   14.7233    6.6596    0.0000 C   0  0
   15.4345    6.2490    0.0000 O   0  0
   17.1950    6.2320    0.0000 O   0  0
   17.9062    5.8213    0.0000 C   0  0
   18.6175    6.2320    0.0000 C   0  0
   19.3286    5.8213    0.0000 N   0  3
   20.0399    6.2320    0.0000 C   0  0
   19.3286    5.0000    0.0000 C   0  0
   20.0399    5.4107    0.0000 C   0  0
   16.4463    6.5367    0.0000 P   0  0
   16.0841    5.9088    0.0000 O   0  5
   16.4463    7.2856    0.0000 O   0  0
   12.8842    5.1635    0.0000 C   0  0
   12.1674    5.5766    0.0000 C   0  0
   11.4507    5.1635    0.0000 C   0  0
   10.7340    5.5766    0.0000 C   0  0
   10.0171    5.1635    0.0000 C   0  0
    9.3004    5.5766    0.0000 C   0  0
    8.5837    5.1635    0.0000 C   0  0
    7.8669    5.5766    0.0000 C   0  0
    7.1502    5.1635    0.0000 C   0  0
    6.4335    5.5766    0.0000 C   0  0
    5.7167    5.1635    0.0000 C   0  0
    5.0000    5.5766    0.0000 C   0  0
   11.8728    6.6586    0.0000 C   0  0
   11.1560    6.2495    0.0000 C   0  0
   10.4392    6.6586    0.0000 C   0  0
    9.7225    6.2495    0.0000 C   0  0
    9.0057    6.6586    0.0000 C   0  0
    8.2890    6.2495    0.0000 C   0  0
    7.5723    6.6586    0.0000 C   0  0
    6.8555    6.2495    0.0000 C   0  0
    6.1388    6.6586    0.0000 C   0  0
    5.4221    6.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040009

> <Synonyms>
LMGP01040009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040009

> <Canonical_Smiles>
CCCCCCCCCCCCOC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26235

> <Molecular_Formula>
C30H64NO6P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.447126

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   13.5925    6.2494    0.0000 C   0  0
   12.8812    6.6589    0.0000 C   0  0
   12.1698    6.2494    0.0000 O   0  0
   13.1814    5.5381    0.0000 O   0  0
   14.3040    6.6602    0.0000 C   0  0
   15.0154    6.2494    0.0000 O   0  0
   16.7766    6.2324    0.0000 O   0  0
   17.4880    5.8215    0.0000 C   0  0
   18.1994    6.2324    0.0000 C   0  0
   18.9108    5.8215    0.0000 N   0  3
   19.6222    6.2324    0.0000 C   0  0
   18.9108    5.0000    0.0000 C   0  0
   19.6222    5.4109    0.0000 C   0  0
   16.0276    6.5372    0.0000 P   0  0
   15.6653    5.9091    0.0000 O   0  5
   16.0276    7.2863    0.0000 O   0  0
   12.4643    5.1635    0.0000 C   0  0
   11.7473    5.5768    0.0000 C   0  0
   11.0304    5.1635    0.0000 C   0  0
   10.3134    5.5768    0.0000 C   0  0
    9.5965    5.1635    0.0000 C   0  0
    8.8796    5.5768    0.0000 C   0  0
    8.1626    5.1635    0.0000 C   0  0
    7.4457    5.5768    0.0000 C   0  0
   11.4526    6.6592    0.0000 C   0  0
   10.7356    6.2499    0.0000 C   0  0
   10.0187    6.6592    0.0000 C   0  0
    9.3018    6.2499    0.0000 C   0  0
    8.5848    6.6592    0.0000 C   0  0
    7.8679    6.2499    0.0000 C   0  0
    7.1509    6.6592    0.0000 C   0  0
    6.4339    6.2499    0.0000 C   0  0
    5.7170    6.6592    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040010

> <Synonyms>
LMGP01040010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040010

> <Canonical_Smiles>
CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC

> <MMDid>
26236

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   13.5920    6.2493    0.0000 C   0  0
   12.8808    6.6587    0.0000 C   0  0
   12.1693    6.2493    0.0000 O   0  0
   13.1809    5.5381    0.0000 O   0  0
   14.3034    6.6600    0.0000 C   0  0
   15.0147    6.2493    0.0000 O   0  0
   16.7757    6.2323    0.0000 O   0  0
   17.4871    5.8215    0.0000 C   0  0
   18.1985    6.2323    0.0000 C   0  0
   18.9098    5.8215    0.0000 N   0  3
   19.6213    6.2323    0.0000 C   0  0
   18.9098    5.0000    0.0000 C   0  0
   19.6213    5.4108    0.0000 C   0  0
   16.0269    6.5371    0.0000 P   0  0
   15.6645    5.9090    0.0000 O   0  5
   16.0269    7.2861    0.0000 O   0  0
   12.4639    5.1635    0.0000 C   0  0
   11.7470    5.5767    0.0000 C   0  0
   11.0301    5.1635    0.0000 C   0  0
   10.3131    5.5767    0.0000 C   0  0
    9.5961    5.1635    0.0000 C   0  0
    8.8792    5.5767    0.0000 C   0  0
    8.1623    5.1635    0.0000 C   0  0
    7.4454    5.5767    0.0000 C   0  0
    6.7285    5.1635    0.0000 C   0  0
   11.4522    6.6590    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6590    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6590    0.0000 C   0  0
    7.8676    6.2498    0.0000 C   0  0
    7.1507    6.6590    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6590    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040011

> <Synonyms>
LMGP01040011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040011

> <Canonical_Smiles>
CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC

> <MMDid>
26237

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   14.3074    6.2491    0.0000 C   0  0
   13.5963    6.6584    0.0000 C   0  0
   12.8850    6.2491    0.0000 O   0  0
   13.8963    5.5380    0.0000 O   0  0
   15.0187    6.6597    0.0000 C   0  0
   15.7300    6.2491    0.0000 O   0  0
   17.4907    6.2321    0.0000 O   0  0
   18.2019    5.8213    0.0000 C   0  0
   18.9132    6.2321    0.0000 C   0  0
   19.6245    5.8213    0.0000 N   0  3
   20.3358    6.2321    0.0000 C   0  0
   19.6245    5.0000    0.0000 C   0  0
   20.3358    5.4108    0.0000 C   0  0
   16.7419    6.5368    0.0000 P   0  0
   16.3797    5.9088    0.0000 O   0  5
   16.7419    7.2858    0.0000 O   0  0
   13.1794    5.1635    0.0000 C   0  0
   12.4627    5.5766    0.0000 C   0  0
   11.7459    5.1635    0.0000 C   0  0
   11.0290    5.5766    0.0000 C   0  0
   10.3122    5.1635    0.0000 C   0  0
    9.5955    5.5766    0.0000 C   0  0
    8.8787    5.1635    0.0000 C   0  0
    8.1619    5.5766    0.0000 C   0  0
    7.4451    5.1635    0.0000 C   0  0
    6.7282    5.5766    0.0000 C   0  0
    6.0115    5.1635    0.0000 C   0  0
   12.1680    6.6587    0.0000 C   0  0
   11.4512    6.2496    0.0000 C   0  0
   10.7343    6.6587    0.0000 C   0  0
   10.0176    6.2496    0.0000 C   0  0
    9.3008    6.6587    0.0000 C   0  0
    8.5840    6.2496    0.0000 C   0  0
    7.8672    6.6587    0.0000 C   0  0
    7.1504    6.2496    0.0000 C   0  0
    6.4336    6.6587    0.0000 C   0  0
    5.7168    6.2496    0.0000 C   0  0
    5.0000    6.6587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040012

> <Synonyms>
LMGP01040012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040012

> <Canonical_Smiles>
CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCC

> <MMDid>
26238

> <Molecular_Formula>
C30H64NO6P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.447126

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   15.0338    6.2503    0.0000 C   0  0  1  0  0  0
   14.3220    6.6600    0.0000 C   0  0
   13.6100    6.2503    0.0000 O   0  0
   14.6223    5.5385    0.0000 O   0  0
   15.7457    6.6613    0.0000 C   0  0
   16.4576    6.2503    0.0000 O   0  0
   18.2201    6.2332    0.0000 O   0  0
   18.9320    5.8221    0.0000 C   0  0
   19.6440    6.2332    0.0000 C   0  0
   20.3559    5.8221    0.0000 N   0  3
   21.0679    6.2332    0.0000 C   0  0
   20.3559    5.0000    0.0000 C   0  0
   21.0679    5.4111    0.0000 C   0  0
   17.4706    6.5383    0.0000 P   0  0
   17.1080    5.9097    0.0000 O   0  5
   17.4706    7.2880    0.0000 O   0  0
   13.9047    5.1636    0.0000 C   0  0
   12.8923    6.6603    0.0000 C   0  0
   12.1749    6.2508    0.0000 C   0  0
   11.4573    6.6603    0.0000 C   0  0
   10.7398    6.2508    0.0000 C   0  0
   10.0224    6.6603    0.0000 C   0  0
    9.3049    6.2508    0.0000 C   0  0
    8.5874    6.6603    0.0000 C   0  0
    7.8700    6.2508    0.0000 C   0  0
    7.1524    6.6603    0.0000 C   0  0
    6.4349    6.2508    0.0000 C   0  0
    5.7175    6.6603    0.0000 C   0  0
    5.0000    6.2508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040013

> <Synonyms>
LMGP01040013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040013

> <Canonical_Smiles>
CCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26239

> <Molecular_Formula>
C21H46NO6P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.306276

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   15.0338    6.2503    0.0000 C   0  0
   14.3220    6.6600    0.0000 C   0  0
   13.6100    6.2503    0.0000 O   0  0
   14.6223    5.5385    0.0000 O   0  0
   15.7457    6.6613    0.0000 C   0  0
   16.4576    6.2503    0.0000 O   0  0
   18.2201    6.2332    0.0000 O   0  0
   18.9320    5.8221    0.0000 C   0  0
   19.6440    6.2332    0.0000 C   0  0
   20.3559    5.8221    0.0000 N   0  3
   21.0679    6.2332    0.0000 C   0  0
   20.3559    5.0000    0.0000 C   0  0
   21.0679    5.4111    0.0000 C   0  0
   17.4706    6.5383    0.0000 P   0  0
   17.1080    5.9097    0.0000 O   0  5
   17.4706    7.2880    0.0000 O   0  0
   13.9047    5.1636    0.0000 C   0  0
   12.8923    6.6603    0.0000 C   0  0
   12.1749    6.2508    0.0000 C   0  0
   11.4573    6.6603    0.0000 C   0  0
   10.7398    6.2508    0.0000 C   0  0
   10.0224    6.6603    0.0000 C   0  0
    9.3049    6.2508    0.0000 C   0  0
    8.5874    6.6603    0.0000 C   0  0
    7.8700    6.2508    0.0000 C   0  0
    7.1524    6.6603    0.0000 C   0  0
    6.4349    6.2508    0.0000 C   0  0
    5.7175    6.6603    0.0000 C   0  0
    5.0000    6.2508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040014

> <Synonyms>
LMGP01040014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040014

> <Canonical_Smiles>
CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26240

> <Molecular_Formula>
C21H46NO6P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.306276

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0232    6.2490    0.0000 C   0  0  1  0  0  0
   14.3121    6.6583    0.0000 C   0  0
   13.6009    6.2490    0.0000 O   0  0
   14.6121    5.5379    0.0000 O   0  0
   15.7344    6.6596    0.0000 C   0  0
   16.4455    6.2490    0.0000 O   0  0
   18.2061    6.2320    0.0000 O   0  0
   18.9172    5.8212    0.0000 C   0  0
   19.6285    6.2320    0.0000 C   0  0
   20.3396    5.8212    0.0000 N   0  3
   21.0510    6.2320    0.0000 C   0  0
   20.3396    5.0000    0.0000 C   0  0
   21.0510    5.4107    0.0000 C   0  0
   17.4574    6.5367    0.0000 P   0  0
   17.0952    5.9087    0.0000 O   0  5
   17.4574    7.2855    0.0000 O   0  0
   13.8953    5.1635    0.0000 C   0  0
   13.1786    5.5766    0.0000 C   0  0
   12.4619    5.1635    0.0000 C   0  0
   11.7451    5.5766    0.0000 C   0  0
   11.0284    5.1635    0.0000 C   0  0
   10.3117    5.5766    0.0000 C   0  0
    9.5950    5.1635    0.0000 C   0  0
    8.8783    5.5766    0.0000 C   0  0
    8.1615    5.1635    0.0000 C   0  0
    7.4448    5.5766    0.0000 C   0  0
    6.7281    5.1635    0.0000 C   0  0
    6.0114    5.5766    0.0000 C   0  0
   12.8839    6.6586    0.0000 C   0  0
   12.1672    6.2495    0.0000 C   0  0
   11.4505    6.6586    0.0000 C   0  0
   10.7338    6.2495    0.0000 C   0  0
   10.0171    6.6586    0.0000 C   0  0
    9.3003    6.2495    0.0000 C   0  0
    8.5836    6.6586    0.0000 C   0  0
    7.8669    6.2495    0.0000 C   0  0
    7.1502    6.6586    0.0000 C   0  0
    6.4334    6.2495    0.0000 C   0  0
    5.7167    6.6586    0.0000 C   0  0
    5.0000    6.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040015

> <Synonyms>
LMGP01040015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040015

> <Canonical_Smiles>
CCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCC

> <MMDid>
26241

> <Molecular_Formula>
C32H68NO6P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.478426

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0232    6.2490    0.0000 C   0  0
   14.3121    6.6583    0.0000 C   0  0
   13.6009    6.2490    0.0000 O   0  0
   14.6121    5.5379    0.0000 O   0  0
   15.7344    6.6596    0.0000 C   0  0
   16.4455    6.2490    0.0000 O   0  0
   18.2061    6.2320    0.0000 O   0  0
   18.9172    5.8212    0.0000 C   0  0
   19.6285    6.2320    0.0000 C   0  0
   20.3396    5.8212    0.0000 N   0  3
   21.0510    6.2320    0.0000 C   0  0
   20.3396    5.0000    0.0000 C   0  0
   21.0510    5.4107    0.0000 C   0  0
   17.4574    6.5367    0.0000 P   0  0
   17.0952    5.9087    0.0000 O   0  5
   17.4574    7.2855    0.0000 O   0  0
   13.8953    5.1635    0.0000 C   0  0
   13.1786    5.5766    0.0000 C   0  0
   12.4619    5.1635    0.0000 C   0  0
   11.7451    5.5766    0.0000 C   0  0
   11.0284    5.1635    0.0000 C   0  0
   10.3117    5.5766    0.0000 C   0  0
    9.5950    5.1635    0.0000 C   0  0
    8.8783    5.5766    0.0000 C   0  0
    8.1615    5.1635    0.0000 C   0  0
    7.4448    5.5766    0.0000 C   0  0
    6.7281    5.1635    0.0000 C   0  0
    6.0114    5.5766    0.0000 C   0  0
   12.8839    6.6586    0.0000 C   0  0
   12.1672    6.2495    0.0000 C   0  0
   11.4505    6.6586    0.0000 C   0  0
   10.7338    6.2495    0.0000 C   0  0
   10.0171    6.6586    0.0000 C   0  0
    9.3003    6.2495    0.0000 C   0  0
    8.5836    6.6586    0.0000 C   0  0
    7.8669    6.2495    0.0000 C   0  0
    7.1502    6.6586    0.0000 C   0  0
    6.4334    6.2495    0.0000 C   0  0
    5.7167    6.6586    0.0000 C   0  0
    5.0000    6.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040016

> <Synonyms>
LMGP01040016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040016

> <Canonical_Smiles>
CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCC

> <MMDid>
26242

> <Molecular_Formula>
C32H68NO6P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.478426

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   15.0323    6.2501    0.0000 C   0  0  1  0  0  0
   14.3206    6.6598    0.0000 C   0  0
   13.6087    6.2501    0.0000 O   0  0
   14.6209    5.5384    0.0000 O   0  0
   15.7442    6.6611    0.0000 C   0  0
   16.4560    6.2501    0.0000 O   0  0
   18.2181    6.2331    0.0000 O   0  0
   18.9299    5.8220    0.0000 C   0  0
   19.6418    6.2331    0.0000 C   0  0
   20.3536    5.8220    0.0000 N   0  3
   21.0655    6.2331    0.0000 C   0  0
   20.3536    5.0000    0.0000 C   0  0
   21.0655    5.4111    0.0000 C   0  0
   17.4688    6.5381    0.0000 P   0  0
   17.1062    5.9096    0.0000 O   0  5
   17.4688    7.2876    0.0000 O   0  0
   13.9034    5.1636    0.0000 C   0  0
   13.1860    5.5771    0.0000 C   0  0
   12.8911    6.6601    0.0000 C   0  0
   12.1738    6.2506    0.0000 C   0  0
   11.4564    6.6601    0.0000 C   0  0
   10.7390    6.2506    0.0000 C   0  0
   10.0216    6.6601    0.0000 C   0  0
    9.3043    6.2506    0.0000 C   0  0
    8.5869    6.6601    0.0000 C   0  0
    7.8695    6.2506    0.0000 C   0  0
    7.1521    6.6601    0.0000 C   0  0
    6.4348    6.2506    0.0000 C   0  0
    5.7174    6.6601    0.0000 C   0  0
    5.0000    6.2506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040017

> <Synonyms>
LMGP01040017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040017

> <Canonical_Smiles>
CCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26243

> <Molecular_Formula>
C22H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.321926

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.1967    6.2025    0.0000 C   0  0
   18.5121    6.5966    0.0000 C   0  0
   17.8273    6.2025    0.0000 O   0  0
   18.8009    5.5179    0.0000 O   0  0
   19.8814    6.5978    0.0000 C   0  0
   20.5661    6.2025    0.0000 O   0  0
   22.2611    6.1861    0.0000 O   0  0
   22.9458    5.7907    0.0000 C   0  0
   23.6306    6.1861    0.0000 C   0  0
   24.3152    5.7907    0.0000 N   0  3
   25.0000    6.1861    0.0000 C   0  0
   24.3152    5.0000    0.0000 C   0  0
   25.0000    5.3954    0.0000 C   0  0
   21.5403    6.4795    0.0000 P   0  0
   21.1915    5.8749    0.0000 O   0  5
   21.5403    7.2005    0.0000 O   0  0
   18.1108    5.1574    0.0000 C   0  0
   17.4208    5.5551    0.0000 C   0  0
   16.7307    5.1574    0.0000 C   0  0
   16.0407    5.5551    0.0000 C   0  0
   15.3506    5.1574    0.0000 C   0  0
   14.6606    5.5551    0.0000 C   0  0
   13.9705    5.1574    0.0000 C   0  0
   13.2805    5.5551    0.0000 C   0  0
   12.5905    5.1574    0.0000 C   0  0
   11.9004    5.5551    0.0000 C   0  0
   11.2104    5.1574    0.0000 C   0  0
   10.5203    5.5551    0.0000 C   0  0
    9.8303    5.1574    0.0000 C   0  0
    9.1403    5.5551    0.0000 C   0  0
    8.4502    5.1574    0.0000 C   0  0
    7.7602    5.5551    0.0000 C   0  0
    7.0701    5.1574    0.0000 C   0  0
    6.3801    5.5551    0.0000 C   0  0
    5.6900    5.1574    0.0000 C   0  0
    5.0000    5.5551    0.0000 C   0  0
   17.1371    6.5969    0.0000 C   0  0
   16.4470    6.2030    0.0000 C   0  0
   15.7570    6.5969    0.0000 C   0  0
   15.0669    6.2030    0.0000 C   0  0
   14.3769    6.5969    0.0000 C   0  0
   13.6869    6.2030    0.0000 C   0  0
   12.9968    6.5969    0.0000 C   0  0
   12.3068    6.2030    0.0000 C   0  0
   11.6167    6.5969    0.0000 C   0  0
   10.9267    6.2030    0.0000 C   0  0
   10.2367    6.5969    0.0000 C   0  0
    9.5466    6.2030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040018

> <Synonyms>
LMGP01040018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040018

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26244

> <Molecular_Formula>
C40H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.603626

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   15.0263    6.2494    0.0000 C   0  0
   14.3150    6.6588    0.0000 C   0  0
   13.6036    6.2494    0.0000 O   0  0
   14.6152    5.5381    0.0000 O   0  0
   15.7379    6.6601    0.0000 C   0  0
   16.4492    6.2494    0.0000 O   0  0
   18.2103    6.2323    0.0000 O   0  0
   18.9217    5.8215    0.0000 C   0  0
   19.6331    6.2323    0.0000 C   0  0
   20.3445    5.8215    0.0000 N   0  3
   21.0560    6.2323    0.0000 C   0  0
   20.3445    5.0000    0.0000 C   0  0
   21.0560    5.4108    0.0000 C   0  0
   17.4614    6.5371    0.0000 P   0  0
   17.0990    5.9090    0.0000 O   0  5
   17.4614    7.2862    0.0000 O   0  0
   13.8981    5.1635    0.0000 C   0  0
   13.1812    5.5767    0.0000 C   0  0
   12.4642    5.1635    0.0000 C   0  0
   11.7473    5.5767    0.0000 C   0  0
   11.0304    5.1635    0.0000 C   0  0
   10.3134    5.5767    0.0000 C   0  0
    9.5965    5.1635    0.0000 C   0  0
    8.8795    5.5767    0.0000 C   0  0
   12.8864    6.6591    0.0000 C   0  0
   12.1695    6.2499    0.0000 C   0  0
   11.4526    6.6591    0.0000 C   0  0
   10.7356    6.2499    0.0000 C   0  0
   10.0187    6.6591    0.0000 C   0  0
    9.3017    6.2499    0.0000 C   0  0
    8.5848    6.6591    0.0000 C   0  0
    7.8678    6.2499    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4339    6.2499    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040019

> <Synonyms>
LMGP01040019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040019

> <Canonical_Smiles>
CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC

> <MMDid>
26245

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   15.7503    6.2502    0.0000 C   0  0
   15.0386    6.6600    0.0000 C   0  0
   14.3266    6.2502    0.0000 O   0  0
   15.3389    5.5385    0.0000 O   0  0
   16.4623    6.6613    0.0000 C   0  0
   17.1741    6.2502    0.0000 O   0  0
   18.9363    6.2332    0.0000 O   0  0
   19.6482    5.8221    0.0000 C   0  0
   20.3601    6.2332    0.0000 C   0  0
   21.0720    5.8221    0.0000 N   0  3
   21.7839    6.2332    0.0000 C   0  0
   21.0720    5.0000    0.0000 C   0  0
   21.7839    5.4111    0.0000 C   0  0
   18.1870    6.5382    0.0000 P   0  0
   17.8244    5.9096    0.0000 O   0  5
   18.1870    7.2878    0.0000 O   0  0
   14.6214    5.1636    0.0000 C   0  0
   13.6090    6.6603    0.0000 C   0  0
   12.8917    6.2507    0.0000 C   0  0
   12.1742    6.6603    0.0000 C   0  0
   11.4568    6.2507    0.0000 C   0  0
   10.7394    6.6603    0.0000 C   0  0
   10.0219    6.2507    0.0000 C   0  0
    9.3045    6.6603    0.0000 C   0  0
    8.5871    6.2507    0.0000 C   0  0
    7.8696    6.6603    0.0000 C   0  0
    7.1523    6.2507    0.0000 C   0  0
    6.4349    6.6603    0.0000 C   0  0
    5.7174    6.2507    0.0000 C   0  0
    5.0000    6.6603    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040020

> <Synonyms>
LMGP01040020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040020

> <Canonical_Smiles>
CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26246

> <Molecular_Formula>
C22H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.321926

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   16.4676    6.2502    0.0000 C   0  0  1  0  0  0
   15.7558    6.6599    0.0000 C   0  0
   15.0439    6.2502    0.0000 O   0  0
   16.0562    5.5385    0.0000 O   0  0
   17.1796    6.6612    0.0000 C   0  0
   17.8914    6.2502    0.0000 O   0  0
   19.6536    6.2331    0.0000 O   0  0
   20.3655    5.8220    0.0000 C   0  0
   21.0774    6.2331    0.0000 C   0  0
   21.7892    5.8220    0.0000 N   0  3
   22.5011    6.2331    0.0000 C   0  0
   21.7892    5.0000    0.0000 C   0  0
   22.5011    5.4111    0.0000 C   0  0
   18.9042    6.5381    0.0000 P   0  0
   18.5417    5.9096    0.0000 O   0  5
   18.9042    7.2877    0.0000 O   0  0
   15.3387    5.1636    0.0000 C   0  0
   14.3263    6.6602    0.0000 C   0  0
   13.6089    6.2507    0.0000 C   0  0
   12.8915    6.6602    0.0000 C   0  0
   12.1741    6.2507    0.0000 C   0  0
   11.4567    6.6602    0.0000 C   0  0
   10.7393    6.2507    0.0000 C   0  0
   10.0219    6.6602    0.0000 C   0  0
    9.3045    6.2507    0.0000 C   0  0
    8.5870    6.6602    0.0000 C   0  0
    7.8696    6.2507    0.0000 C   0  0
    7.1522    6.6602    0.0000 C   0  0
    6.4348    6.2507    0.0000 C   0  0
    5.7174    6.6602    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040021

> <Synonyms>
LMGP01040021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040021

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26247

> <Molecular_Formula>
C23H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.337576

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   16.4676    6.2502    0.0000 C   0  0  2  0  0  0
   15.7558    6.6599    0.0000 C   0  0
   15.0439    6.2502    0.0000 O   0  0
   16.0562    5.5385    0.0000 O   0  0
   17.1796    6.6612    0.0000 C   0  0
   17.8914    6.2502    0.0000 O   0  0
   19.6536    6.2331    0.0000 O   0  0
   20.3655    5.8220    0.0000 C   0  0
   21.0774    6.2331    0.0000 C   0  0
   21.7892    5.8220    0.0000 N   0  3
   22.5011    6.2331    0.0000 C   0  0
   21.7892    5.0000    0.0000 C   0  0
   22.5011    5.4111    0.0000 C   0  0
   18.9042    6.5381    0.0000 P   0  0
   18.5417    5.9096    0.0000 O   0  5
   18.9042    7.2877    0.0000 O   0  0
   15.3387    5.1636    0.0000 C   0  0
   14.3263    6.6602    0.0000 C   0  0
   13.6089    6.2507    0.0000 C   0  0
   12.8915    6.6602    0.0000 C   0  0
   12.1741    6.2507    0.0000 C   0  0
   11.4567    6.6602    0.0000 C   0  0
   10.7393    6.2507    0.0000 C   0  0
   10.0219    6.6602    0.0000 C   0  0
    9.3045    6.2507    0.0000 C   0  0
    8.5870    6.6602    0.0000 C   0  0
    7.8696    6.2507    0.0000 C   0  0
    7.1522    6.6602    0.0000 C   0  0
    6.4348    6.2507    0.0000 C   0  0
    5.7174    6.6602    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040022

> <Synonyms>
LMGP01040022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040022

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26248

> <Molecular_Formula>
C23H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.337576

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   16.4676    6.2502    0.0000 C   0  0
   15.7558    6.6599    0.0000 C   0  0
   15.0439    6.2502    0.0000 O   0  0
   16.0562    5.5385    0.0000 O   0  0
   17.1796    6.6612    0.0000 C   0  0
   17.8914    6.2502    0.0000 O   0  0
   19.6536    6.2331    0.0000 O   0  0
   20.3655    5.8220    0.0000 C   0  0
   21.0774    6.2331    0.0000 C   0  0
   21.7892    5.8220    0.0000 N   0  3
   22.5011    6.2331    0.0000 C   0  0
   21.7892    5.0000    0.0000 C   0  0
   22.5011    5.4111    0.0000 C   0  0
   18.9042    6.5381    0.0000 P   0  0
   18.5417    5.9096    0.0000 O   0  5
   18.9042    7.2877    0.0000 O   0  0
   15.3387    5.1636    0.0000 C   0  0
   14.3263    6.6602    0.0000 C   0  0
   13.6089    6.2507    0.0000 C   0  0
   12.8915    6.6602    0.0000 C   0  0
   12.1741    6.2507    0.0000 C   0  0
   11.4567    6.6602    0.0000 C   0  0
   10.7393    6.2507    0.0000 C   0  0
   10.0219    6.6602    0.0000 C   0  0
    9.3045    6.2507    0.0000 C   0  0
    8.5870    6.6602    0.0000 C   0  0
    7.8696    6.2507    0.0000 C   0  0
    7.1522    6.6602    0.0000 C   0  0
    6.4348    6.2507    0.0000 C   0  0
    5.7174    6.6602    0.0000 C   0  0
    5.0000    6.2507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040023

> <Synonyms>
LMGP01040023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040023

> <Canonical_Smiles>
CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26249

> <Molecular_Formula>
C23H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.337576

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.4548    6.2488    0.0000 C   0  0  1  0  0  0
   15.7439    6.6581    0.0000 C   0  0
   15.0327    6.2488    0.0000 O   0  0
   16.0438    5.5379    0.0000 O   0  0
   17.1659    6.6594    0.0000 C   0  0
   17.8770    6.2488    0.0000 O   0  0
   19.6372    6.2318    0.0000 O   0  0
   20.3482    5.8211    0.0000 C   0  0
   21.0594    6.2318    0.0000 C   0  0
   21.7704    5.8211    0.0000 N   0  3
   22.4816    6.2318    0.0000 C   0  0
   21.7704    5.0000    0.0000 C   0  0
   22.4816    5.4107    0.0000 C   0  0
   18.8887    6.5365    0.0000 P   0  0
   18.5265    5.9086    0.0000 O   0  5
   18.8887    7.2852    0.0000 O   0  0
   15.3271    5.1634    0.0000 C   0  0
   14.6105    5.5765    0.0000 C   0  0
   13.8939    5.1634    0.0000 C   0  0
   13.1774    5.5765    0.0000 C   0  0
   12.4607    5.1634    0.0000 C   0  0
   11.7441    5.5765    0.0000 C   0  0
   11.0275    5.1634    0.0000 C   0  0
   10.3109    5.5765    0.0000 C   0  0
    9.5942    5.1634    0.0000 C   0  0
    8.8776    5.5765    0.0000 C   0  0
    8.1610    5.1634    0.0000 C   0  0
    7.4445    5.5765    0.0000 C   0  0
    6.7279    5.1634    0.0000 C   0  0
    6.0112    5.5765    0.0000 C   0  0
   14.3159    6.6584    0.0000 C   0  0
   13.5994    6.2493    0.0000 C   0  0
   12.8827    6.6584    0.0000 C   0  0
   12.1661    6.2493    0.0000 C   0  0
   11.4495    6.6584    0.0000 C   0  0
   10.7329    6.2493    0.0000 C   0  0
   10.0163    6.6584    0.0000 C   0  0
    9.2996    6.2493    0.0000 C   0  0
    8.5830    6.6584    0.0000 C   0  0
    7.8665    6.2493    0.0000 C   0  0
    7.1499    6.6584    0.0000 C   0  0
    6.4332    6.2493    0.0000 C   0  0
    5.7166    6.6584    0.0000 C   0  0
    5.0000    6.2493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040024

> <Synonyms>
LMGP01040024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040024

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCC

> <MMDid>
26250

> <Molecular_Formula>
C36H76NO6P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.541026

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.4548    6.2488    0.0000 C   0  0
   15.7439    6.6581    0.0000 C   0  0
   15.0327    6.2488    0.0000 O   0  0
   16.0438    5.5379    0.0000 O   0  0
   17.1659    6.6594    0.0000 C   0  0
   17.8770    6.2488    0.0000 O   0  0
   19.6372    6.2318    0.0000 O   0  0
   20.3482    5.8211    0.0000 C   0  0
   21.0594    6.2318    0.0000 C   0  0
   21.7704    5.8211    0.0000 N   0  3
   22.4816    6.2318    0.0000 C   0  0
   21.7704    5.0000    0.0000 C   0  0
   22.4816    5.4107    0.0000 C   0  0
   18.8887    6.5365    0.0000 P   0  0
   18.5265    5.9086    0.0000 O   0  5
   18.8887    7.2852    0.0000 O   0  0
   15.3271    5.1634    0.0000 C   0  0
   14.6105    5.5765    0.0000 C   0  0
   13.8939    5.1634    0.0000 C   0  0
   13.1774    5.5765    0.0000 C   0  0
   12.4607    5.1634    0.0000 C   0  0
   11.7441    5.5765    0.0000 C   0  0
   11.0275    5.1634    0.0000 C   0  0
   10.3109    5.5765    0.0000 C   0  0
    9.5942    5.1634    0.0000 C   0  0
    8.8776    5.5765    0.0000 C   0  0
    8.1610    5.1634    0.0000 C   0  0
    7.4445    5.5765    0.0000 C   0  0
    6.7279    5.1634    0.0000 C   0  0
    6.0112    5.5765    0.0000 C   0  0
   14.3159    6.6584    0.0000 C   0  0
   13.5994    6.2493    0.0000 C   0  0
   12.8827    6.6584    0.0000 C   0  0
   12.1661    6.2493    0.0000 C   0  0
   11.4495    6.6584    0.0000 C   0  0
   10.7329    6.2493    0.0000 C   0  0
   10.0163    6.6584    0.0000 C   0  0
    9.2996    6.2493    0.0000 C   0  0
    8.5830    6.6584    0.0000 C   0  0
    7.8665    6.2493    0.0000 C   0  0
    7.1499    6.6584    0.0000 C   0  0
    6.4332    6.2493    0.0000 C   0  0
    5.7166    6.6584    0.0000 C   0  0
    5.0000    6.2493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040025

> <Synonyms>
LMGP01040025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040025

> <Canonical_Smiles>
CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCC

> <MMDid>
26251

> <Molecular_Formula>
C36H76NO6P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.541026

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.8757    6.2487    0.0000 C   0  0
   16.1648    6.6579    0.0000 C   0  0
   15.4537    6.2487    0.0000 O   0  0
   16.4648    5.5378    0.0000 O   0  0
   17.5867    6.6592    0.0000 C   0  0
   18.2977    6.2487    0.0000 O   0  0
   20.0578    6.2317    0.0000 O   0  0
   20.7688    5.8210    0.0000 C   0  0
   21.4798    6.2317    0.0000 C   0  0
   22.1908    5.8210    0.0000 N   0  3
   22.9019    6.2317    0.0000 C   0  0
   22.1908    5.0000    0.0000 C   0  0
   22.9019    5.4106    0.0000 C   0  0
   19.3093    6.5363    0.0000 P   0  0
   18.9472    5.9085    0.0000 O   0  5
   19.3093    7.2850    0.0000 O   0  0
   15.7481    5.1634    0.0000 C   0  0
   15.0316    5.5764    0.0000 C   0  0
   14.3150    5.1634    0.0000 C   0  0
   13.5985    5.5764    0.0000 C   0  0
   12.8820    5.1634    0.0000 C   0  0
   12.1654    5.5764    0.0000 C   0  0
   11.4489    5.1634    0.0000 C   0  0
   10.7323    5.5764    0.0000 C   0  0
   10.0158    5.1634    0.0000 C   0  0
    9.2992    5.5764    0.0000 C   0  0
    8.5827    5.1634    0.0000 C   0  0
    7.8662    5.5764    0.0000 C   0  0
    7.1496    5.1634    0.0000 C   0  0
    6.4331    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   14.7370    6.6582    0.0000 C   0  0
   14.0205    6.2492    0.0000 C   0  0
   13.3039    6.6582    0.0000 C   0  0
   12.5874    6.2492    0.0000 C   0  0
   11.8708    6.6582    0.0000 C   0  0
   11.1543    6.2492    0.0000 C   0  0
   10.4377    6.6582    0.0000 C   0  0
    9.7212    6.2492    0.0000 C   0  0
    9.0047    6.6582    0.0000 C   0  0
    8.2881    6.2492    0.0000 C   0  0
    7.5716    6.6582    0.0000 C   0  0
    6.8550    6.2492    0.0000 C   0  0
    6.1385    6.6582    0.0000 C   0  0
    5.4220    6.2492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040026

> <Synonyms>
LMGP01040026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26252

> <Molecular_Formula>
C38H80NO6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.572326

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.3073    6.2485    0.0000 C   0  0
   17.5965    6.6577    0.0000 C   0  0
   16.8855    6.2485    0.0000 O   0  0
   17.8964    5.5377    0.0000 O   0  0
   19.0183    6.6590    0.0000 C   0  0
   19.7292    6.2485    0.0000 O   0  0
   21.4890    6.2315    0.0000 O   0  0
   22.1999    5.8210    0.0000 C   0  0
   22.9109    6.2315    0.0000 C   0  0
   23.6218    5.8210    0.0000 N   0  3
   24.3328    6.2315    0.0000 C   0  0
   23.6218    5.0000    0.0000 C   0  0
   24.3328    5.4106    0.0000 C   0  0
   20.7407    6.5361    0.0000 P   0  0
   20.3786    5.9084    0.0000 O   0  5
   20.7407    7.2847    0.0000 O   0  0
   17.1798    5.1634    0.0000 C   0  0
   16.4634    5.5764    0.0000 C   0  0
   15.7469    5.1634    0.0000 C   0  0
   15.0304    5.5764    0.0000 C   0  0
   14.3140    5.1634    0.0000 C   0  0
   13.5975    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1646    5.5764    0.0000 C   0  0
   11.4481    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0153    5.1634    0.0000 C   0  0
    9.2988    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8659    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1688    6.6580    0.0000 C   0  0
   15.4524    6.2490    0.0000 C   0  0
   14.7359    6.6580    0.0000 C   0  0
   14.0194    6.2490    0.0000 C   0  0
   13.3030    6.6580    0.0000 C   0  0
   12.5865    6.2490    0.0000 C   0  0
   11.8700    6.6580    0.0000 C   0  0
   11.1536    6.2490    0.0000 C   0  0
   10.4372    6.6580    0.0000 C   0  0
    9.7207    6.2490    0.0000 C   0  0
    9.0043    6.6580    0.0000 C   0  0
    8.2878    6.2490    0.0000 C   0  0
    7.5713    6.6580    0.0000 C   0  0
    6.8549    6.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040027

> <Synonyms>
LMGP01040027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26253

> <Molecular_Formula>
C40H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.603626

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.1844    6.2501    0.0000 C   0  0
   16.4727    6.6598    0.0000 C   0  0
   15.7608    6.2501    0.0000 O   0  0
   16.7730    5.5384    0.0000 O   0  0
   17.8963    6.6611    0.0000 C   0  0
   18.6081    6.2501    0.0000 O   0  0
   20.3702    6.2331    0.0000 O   0  0
   21.0820    5.8220    0.0000 C   0  0
   21.7939    6.2331    0.0000 C   0  0
   22.5057    5.8220    0.0000 N   0  3
   23.2176    6.2331    0.0000 C   0  0
   22.5057    5.0000    0.0000 C   0  0
   23.2176    5.4111    0.0000 C   0  0
   19.6209    6.5381    0.0000 P   0  0
   19.2583    5.9096    0.0000 O   0  5
   19.6209    7.2876    0.0000 O   0  0
   16.0555    5.1636    0.0000 C   0  0
   15.0432    6.6601    0.0000 C   0  0
   14.3259    6.2506    0.0000 C   0  0
   13.6085    6.6601    0.0000 C   0  0
   12.8911    6.2506    0.0000 C   0  0
   12.1737    6.6601    0.0000 C   0  0
   11.4564    6.2506    0.0000 C   0  0
   10.7390    6.6601    0.0000 C   0  0
   10.0216    6.2506    0.0000 C   0  0
    9.3042    6.6601    0.0000 C   0  0
    8.5869    6.2506    0.0000 C   0  0
    7.8695    6.6601    0.0000 C   0  0
    7.1521    6.2506    0.0000 C   0  0
    6.4347    6.6601    0.0000 C   0  0
    5.7174    6.2506    0.0000 C   0  0
    5.0000    6.6601    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040028

> <Synonyms>
LMGP01040028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26254

> <Molecular_Formula>
C24H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.353226

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3430    6.2519    0.0000 C   0  0
   17.6303    6.6622    0.0000 C   0  0
   16.9174    6.2519    0.0000 O   0  0
   17.9311    5.5392    0.0000 O   0  0
   19.0559    6.6635    0.0000 C   0  0
   19.7687    6.2519    0.0000 O   0  0
   21.5334    6.2348    0.0000 O   0  0
   22.2462    5.8232    0.0000 C   0  0
   22.9591    6.2348    0.0000 C   0  0
   23.6719    5.8232    0.0000 N   0  3
   24.3848    6.2348    0.0000 C   0  0
   23.6719    5.0000    0.0000 C   0  0
   24.3848    5.4117    0.0000 C   0  0
   20.7830    6.5403    0.0000 P   0  0
   20.4199    5.9109    0.0000 O   0  5
   20.7830    7.2909    0.0000 O   0  0
   17.2126    5.1638    0.0000 C   0  0
   16.4942    5.5779    0.0000 C   0  0
   15.7758    5.1638    0.0000 C   0  0
   15.0574    5.5779    0.0000 C   0  0
   14.3390    5.1638    0.0000 C   0  0
   13.6206    5.5779    0.0000 C   0  0
   12.9022    5.1638    0.0000 C   0  0
   12.1838    5.1638    0.0000 C   0  0
   11.4655    5.5779    0.0000 C   0  0
   10.7471    5.1638    0.0000 C   0  0
   10.0287    5.5779    0.0000 C   0  0
    9.3104    5.1638    0.0000 C   0  0
    8.5920    5.5779    0.0000 C   0  0
    7.8736    5.1638    0.0000 C   0  0
    7.1552    5.5779    0.0000 C   0  0
    6.4368    5.1638    0.0000 C   0  0
    5.7184    5.5779    0.0000 C   0  0
    5.0000    5.1638    0.0000 C   0  0
   16.1988    6.6625    0.0000 C   0  0
   15.4804    6.2524    0.0000 C   0  0
   14.7620    6.6625    0.0000 C   0  0
   14.0437    6.2524    0.0000 C   0  0
   13.3253    6.6625    0.0000 C   0  0
   12.6069    6.2524    0.0000 C   0  0
   11.8885    6.6625    0.0000 C   0  0
   11.1702    6.2524    0.0000 C   0  0
   10.4518    6.6625    0.0000 C   0  0
    9.7334    6.2524    0.0000 C   0  0
    9.0150    6.6625    0.0000 C   0  0
    8.2966    6.2524    0.0000 C   0  0
    7.5782    6.6625    0.0000 C   0  0
    6.8598    6.2524    0.0000 C   0  0
    6.1414    6.6625    0.0000 C   0  0
    5.4231    6.2524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040029

> <Synonyms>
LMGP01040029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC\C=C/CCCCCCCCCC

> <MMDid>
26255

> <Molecular_Formula>
C42H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.619276

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.9012    6.2501    0.0000 C   0  0  1  0  0  0
   17.1895    6.6598    0.0000 C   0  0
   16.4776    6.2501    0.0000 O   0  0
   17.4898    5.5384    0.0000 O   0  0
   18.6130    6.6611    0.0000 C   0  0
   19.3248    6.2501    0.0000 O   0  0
   21.0868    6.2330    0.0000 O   0  0
   21.7986    5.8220    0.0000 C   0  0
   22.5104    6.2330    0.0000 C   0  0
   23.2222    5.8220    0.0000 N   0  3
   23.9341    6.2330    0.0000 C   0  0
   23.2222    5.0000    0.0000 C   0  0
   23.9341    5.4111    0.0000 C   0  0
   20.3376    6.5380    0.0000 P   0  0
   19.9750    5.9095    0.0000 O   0  5
   20.3376    7.2875    0.0000 O   0  0
   16.7723    5.1636    0.0000 C   0  0
   15.7601    6.6601    0.0000 C   0  0
   15.0427    6.2506    0.0000 C   0  0
   14.3254    6.6601    0.0000 C   0  0
   13.6081    6.2506    0.0000 C   0  0
   12.8907    6.6601    0.0000 C   0  0
   12.1734    6.2506    0.0000 C   0  0
   11.4560    6.6601    0.0000 C   0  0
   10.7387    6.2506    0.0000 C   0  0
   10.0214    6.6601    0.0000 C   0  0
    9.3041    6.2506    0.0000 C   0  0
    8.5867    6.6601    0.0000 C   0  0
    7.8694    6.2506    0.0000 C   0  0
    7.1520    6.6601    0.0000 C   0  0
    6.4347    6.2506    0.0000 C   0  0
    5.7173    6.6601    0.0000 C   0  0
    5.0000    6.2506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040030

> <Synonyms>
LMGP01040030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040030

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26256

> <Molecular_Formula>
C25H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.368876

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.9012    6.2501    0.0000 C   0  0  2  0  0  0
   17.1895    6.6598    0.0000 C   0  0
   16.4776    6.2501    0.0000 O   0  0
   17.4898    5.5384    0.0000 O   0  0
   18.6130    6.6611    0.0000 C   0  0
   19.3248    6.2501    0.0000 O   0  0
   21.0868    6.2330    0.0000 O   0  0
   21.7986    5.8220    0.0000 C   0  0
   22.5104    6.2330    0.0000 C   0  0
   23.2222    5.8220    0.0000 N   0  3
   23.9341    6.2330    0.0000 C   0  0
   23.2222    5.0000    0.0000 C   0  0
   23.9341    5.4111    0.0000 C   0  0
   20.3376    6.5380    0.0000 P   0  0
   19.9750    5.9095    0.0000 O   0  5
   20.3376    7.2875    0.0000 O   0  0
   16.7723    5.1636    0.0000 C   0  0
   15.7601    6.6601    0.0000 C   0  0
   15.0427    6.2506    0.0000 C   0  0
   14.3254    6.6601    0.0000 C   0  0
   13.6081    6.2506    0.0000 C   0  0
   12.8907    6.6601    0.0000 C   0  0
   12.1734    6.2506    0.0000 C   0  0
   11.4560    6.6601    0.0000 C   0  0
   10.7387    6.2506    0.0000 C   0  0
   10.0214    6.6601    0.0000 C   0  0
    9.3041    6.2506    0.0000 C   0  0
    8.5867    6.6601    0.0000 C   0  0
    7.8694    6.2506    0.0000 C   0  0
    7.1520    6.6601    0.0000 C   0  0
    6.4347    6.2506    0.0000 C   0  0
    5.7173    6.6601    0.0000 C   0  0
    5.0000    6.2506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040031

> <Synonyms>
LMGP01040031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26257

> <Molecular_Formula>
C25H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.368876

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.9012    6.2501    0.0000 C   0  0
   17.1895    6.6598    0.0000 C   0  0
   16.4776    6.2501    0.0000 O   0  0
   17.4898    5.5384    0.0000 O   0  0
   18.6130    6.6611    0.0000 C   0  0
   19.3248    6.2501    0.0000 O   0  0
   21.0868    6.2330    0.0000 O   0  0
   21.7986    5.8220    0.0000 C   0  0
   22.5104    6.2330    0.0000 C   0  0
   23.2222    5.8220    0.0000 N   0  3
   23.9341    6.2330    0.0000 C   0  0
   23.2222    5.0000    0.0000 C   0  0
   23.9341    5.4111    0.0000 C   0  0
   20.3376    6.5380    0.0000 P   0  0
   19.9750    5.9095    0.0000 O   0  5
   20.3376    7.2875    0.0000 O   0  0
   16.7723    5.1636    0.0000 C   0  0
   15.7601    6.6601    0.0000 C   0  0
   15.0427    6.2506    0.0000 C   0  0
   14.3254    6.6601    0.0000 C   0  0
   13.6081    6.2506    0.0000 C   0  0
   12.8907    6.6601    0.0000 C   0  0
   12.1734    6.2506    0.0000 C   0  0
   11.4560    6.6601    0.0000 C   0  0
   10.7387    6.2506    0.0000 C   0  0
   10.0214    6.6601    0.0000 C   0  0
    9.3041    6.2506    0.0000 C   0  0
    8.5867    6.6601    0.0000 C   0  0
    7.8694    6.2506    0.0000 C   0  0
    7.1520    6.6601    0.0000 C   0  0
    6.4347    6.2506    0.0000 C   0  0
    5.7173    6.6601    0.0000 C   0  0
    5.0000    6.2506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040032

> <Synonyms>
LMGP01040032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26258

> <Molecular_Formula>
C25H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.368876

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8879    6.2488    0.0000 C   0  0
   17.1770    6.6581    0.0000 C   0  0
   16.4659    6.2488    0.0000 O   0  0
   17.4770    5.5379    0.0000 O   0  0
   18.5991    6.6594    0.0000 C   0  0
   19.3101    6.2488    0.0000 O   0  0
   21.0703    6.2318    0.0000 O   0  0
   21.7814    5.8211    0.0000 C   0  0
   22.4925    6.2318    0.0000 C   0  0
   23.2035    5.8211    0.0000 N   0  3
   23.9147    6.2318    0.0000 C   0  0
   23.2035    5.0000    0.0000 C   0  0
   23.9147    5.4107    0.0000 C   0  0
   20.3218    6.5364    0.0000 P   0  0
   19.9597    5.9086    0.0000 O   0  5
   20.3218    7.2852    0.0000 O   0  0
   16.7603    5.1634    0.0000 C   0  0
   16.0436    5.5765    0.0000 C   0  0
   15.3270    5.1634    0.0000 C   0  0
   14.6104    5.5765    0.0000 C   0  0
   13.8939    5.1634    0.0000 C   0  0
   13.1773    5.5765    0.0000 C   0  0
   12.4607    5.1634    0.0000 C   0  0
   11.7441    5.5765    0.0000 C   0  0
   11.0274    5.1634    0.0000 C   0  0
   10.3108    5.5765    0.0000 C   0  0
    9.5942    5.1634    0.0000 C   0  0
    8.8776    5.5765    0.0000 C   0  0
    8.1610    5.1634    0.0000 C   0  0
    7.4445    5.5765    0.0000 C   0  0
   15.7490    6.6584    0.0000 C   0  0
   15.0324    6.2493    0.0000 C   0  0
   14.3159    6.6584    0.0000 C   0  0
   13.5993    6.2493    0.0000 C   0  0
   12.8827    6.6584    0.0000 C   0  0
   12.1661    6.2493    0.0000 C   0  0
   11.4494    6.6584    0.0000 C   0  0
   10.7328    6.2493    0.0000 C   0  0
   10.0162    6.6584    0.0000 C   0  0
    9.2996    6.2493    0.0000 C   0  0
    8.5830    6.6584    0.0000 C   0  0
    7.8665    6.2493    0.0000 C   0  0
    7.1498    6.6584    0.0000 C   0  0
    6.4332    6.2493    0.0000 C   0  0
    5.7166    6.6584    0.0000 C   0  0
    5.0000    6.2493    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040033

> <Synonyms>
LMGP01040033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCC

> <MMDid>
26259

> <Molecular_Formula>
C38H80NO6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.572326

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.8868    6.2487    0.0000 C   0  0  1  0  0  0
   17.1760    6.6579    0.0000 C   0  0
   16.4649    6.2487    0.0000 O   0  0
   17.4759    5.5378    0.0000 O   0  0
   18.5979    6.6592    0.0000 C   0  0
   19.3089    6.2487    0.0000 O   0  0
   21.0690    6.2316    0.0000 O   0  0
   21.7799    5.8210    0.0000 C   0  0
   22.4910    6.2316    0.0000 C   0  0
   23.2020    5.8210    0.0000 N   0  3
   23.9130    6.2316    0.0000 C   0  0
   23.2020    5.0000    0.0000 C   0  0
   23.9130    5.4106    0.0000 C   0  0
   20.3205    6.5363    0.0000 P   0  0
   19.9583    5.9085    0.0000 O   0  5
   20.3205    7.2850    0.0000 O   0  0
   16.7593    5.1634    0.0000 C   0  0
   16.0428    5.5764    0.0000 C   0  0
   15.3262    5.1634    0.0000 C   0  0
   14.6097    5.5764    0.0000 C   0  0
   13.8931    5.1634    0.0000 C   0  0
   13.1766    5.5764    0.0000 C   0  0
   12.4600    5.1634    0.0000 C   0  0
   11.7434    5.5764    0.0000 C   0  0
   11.0269    5.1634    0.0000 C   0  0
   10.3103    5.5764    0.0000 C   0  0
    9.5938    5.1634    0.0000 C   0  0
    8.8773    5.5764    0.0000 C   0  0
    8.1607    5.1634    0.0000 C   0  0
    7.4442    5.5764    0.0000 C   0  0
    6.7277    5.1634    0.0000 C   0  0
    6.0111    5.5764    0.0000 C   0  0
   15.7482    6.6582    0.0000 C   0  0
   15.0316    6.2492    0.0000 C   0  0
   14.3151    6.6582    0.0000 C   0  0
   13.5986    6.2492    0.0000 C   0  0
   12.8820    6.6582    0.0000 C   0  0
   12.1654    6.2492    0.0000 C   0  0
   11.4488    6.6582    0.0000 C   0  0
   10.7323    6.2492    0.0000 C   0  0
   10.0158    6.6582    0.0000 C   0  0
    9.2992    6.2492    0.0000 C   0  0
    8.5827    6.6582    0.0000 C   0  0
    7.8662    6.2492    0.0000 C   0  0
    7.1496    6.6582    0.0000 C   0  0
    6.4331    6.2492    0.0000 C   0  0
    5.7165    6.6582    0.0000 C   0  0
    5.0000    6.2492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040034

> <Synonyms>
LMGP01040034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC

> <MMDid>
26260

> <Molecular_Formula>
C40H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.603626

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.8868    6.2487    0.0000 C   0  0
   17.1760    6.6579    0.0000 C   0  0
   16.4649    6.2487    0.0000 O   0  0
   17.4759    5.5378    0.0000 O   0  0
   18.5979    6.6592    0.0000 C   0  0
   19.3089    6.2487    0.0000 O   0  0
   21.0690    6.2316    0.0000 O   0  0
   21.7799    5.8210    0.0000 C   0  0
   22.4910    6.2316    0.0000 C   0  0
   23.2020    5.8210    0.0000 N   0  3
   23.9130    6.2316    0.0000 C   0  0
   23.2020    5.0000    0.0000 C   0  0
   23.9130    5.4106    0.0000 C   0  0
   20.3205    6.5363    0.0000 P   0  0
   19.9583    5.9085    0.0000 O   0  5
   20.3205    7.2850    0.0000 O   0  0
   16.7593    5.1634    0.0000 C   0  0
   16.0428    5.5764    0.0000 C   0  0
   15.3262    5.1634    0.0000 C   0  0
   14.6097    5.5764    0.0000 C   0  0
   13.8931    5.1634    0.0000 C   0  0
   13.1766    5.5764    0.0000 C   0  0
   12.4600    5.1634    0.0000 C   0  0
   11.7434    5.5764    0.0000 C   0  0
   11.0269    5.1634    0.0000 C   0  0
   10.3103    5.5764    0.0000 C   0  0
    9.5938    5.1634    0.0000 C   0  0
    8.8773    5.5764    0.0000 C   0  0
    8.1607    5.1634    0.0000 C   0  0
    7.4442    5.5764    0.0000 C   0  0
    6.7277    5.1634    0.0000 C   0  0
    6.0111    5.5764    0.0000 C   0  0
   15.7482    6.6582    0.0000 C   0  0
   15.0316    6.2492    0.0000 C   0  0
   14.3151    6.6582    0.0000 C   0  0
   13.5986    6.2492    0.0000 C   0  0
   12.8820    6.6582    0.0000 C   0  0
   12.1654    6.2492    0.0000 C   0  0
   11.4488    6.6582    0.0000 C   0  0
   10.7323    6.2492    0.0000 C   0  0
   10.0158    6.6582    0.0000 C   0  0
    9.2992    6.2492    0.0000 C   0  0
    8.5827    6.6582    0.0000 C   0  0
    7.8662    6.2492    0.0000 C   0  0
    7.1496    6.6582    0.0000 C   0  0
    6.4331    6.2492    0.0000 C   0  0
    5.7165    6.6582    0.0000 C   0  0
    5.0000    6.2492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040035

> <Synonyms>
LMGP01040035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC

> <MMDid>
26261

> <Molecular_Formula>
C40H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.603626

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3073    6.2485    0.0000 C   0  0  1  0  0  0
   17.5965    6.6577    0.0000 C   0  0
   16.8855    6.2485    0.0000 O   0  0
   17.8964    5.5377    0.0000 O   0  0
   19.0183    6.6590    0.0000 C   0  0
   19.7292    6.2485    0.0000 O   0  0
   21.4890    6.2315    0.0000 O   0  0
   22.1999    5.8210    0.0000 C   0  0
   22.9109    6.2315    0.0000 C   0  0
   23.6218    5.8210    0.0000 N   0  3
   24.3328    6.2315    0.0000 C   0  0
   23.6218    5.0000    0.0000 C   0  0
   24.3328    5.4106    0.0000 C   0  0
   20.7407    6.5361    0.0000 P   0  0
   20.3786    5.9084    0.0000 O   0  5
   20.7407    7.2847    0.0000 O   0  0
   17.1799    5.1634    0.0000 C   0  0
   16.4634    5.5764    0.0000 C   0  0
   15.7469    5.1634    0.0000 C   0  0
   15.0304    5.5764    0.0000 C   0  0
   14.3140    5.1634    0.0000 C   0  0
   13.5975    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1646    5.5764    0.0000 C   0  0
   11.4481    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0153    5.1634    0.0000 C   0  0
    9.2988    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8659    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1688    6.6580    0.0000 C   0  0
   15.4524    6.2490    0.0000 C   0  0
   14.7359    6.6580    0.0000 C   0  0
   14.0194    6.2490    0.0000 C   0  0
   13.3030    6.6580    0.0000 C   0  0
   12.5865    6.2490    0.0000 C   0  0
   11.8700    6.6580    0.0000 C   0  0
   11.1536    6.2490    0.0000 C   0  0
   10.4371    6.6580    0.0000 C   0  0
    9.7207    6.2490    0.0000 C   0  0
    9.0043    6.6580    0.0000 C   0  0
    8.2878    6.2490    0.0000 C   0  0
    7.5713    6.6580    0.0000 C   0  0
    6.8549    6.2490    0.0000 C   0  0
    6.1384    6.6580    0.0000 C   0  0
    5.4219    6.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040036

> <Synonyms>
LMGP01040036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26262

> <Molecular_Formula>
C42H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.634926

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3073    6.2485    0.0000 C   0  0
   17.5965    6.6577    0.0000 C   0  0
   16.8855    6.2485    0.0000 O   0  0
   17.8964    5.5377    0.0000 O   0  0
   19.0183    6.6590    0.0000 C   0  0
   19.7292    6.2485    0.0000 O   0  0
   21.4890    6.2315    0.0000 O   0  0
   22.1999    5.8210    0.0000 C   0  0
   22.9109    6.2315    0.0000 C   0  0
   23.6218    5.8210    0.0000 N   0  3
   24.3328    6.2315    0.0000 C   0  0
   23.6218    5.0000    0.0000 C   0  0
   24.3328    5.4106    0.0000 C   0  0
   20.7407    6.5361    0.0000 P   0  0
   20.3786    5.9084    0.0000 O   0  5
   20.7407    7.2847    0.0000 O   0  0
   17.1799    5.1634    0.0000 C   0  0
   16.4634    5.5764    0.0000 C   0  0
   15.7469    5.1634    0.0000 C   0  0
   15.0304    5.5764    0.0000 C   0  0
   14.3140    5.1634    0.0000 C   0  0
   13.5975    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1646    5.5764    0.0000 C   0  0
   11.4481    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0153    5.1634    0.0000 C   0  0
    9.2988    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8659    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1688    6.6580    0.0000 C   0  0
   15.4524    6.2490    0.0000 C   0  0
   14.7359    6.6580    0.0000 C   0  0
   14.0194    6.2490    0.0000 C   0  0
   13.3030    6.6580    0.0000 C   0  0
   12.5865    6.2490    0.0000 C   0  0
   11.8700    6.6580    0.0000 C   0  0
   11.1536    6.2490    0.0000 C   0  0
   10.4371    6.6580    0.0000 C   0  0
    9.7207    6.2490    0.0000 C   0  0
    9.0043    6.6580    0.0000 C   0  0
    8.2878    6.2490    0.0000 C   0  0
    7.5713    6.6580    0.0000 C   0  0
    6.8549    6.2490    0.0000 C   0  0
    6.1384    6.6580    0.0000 C   0  0
    5.4219    6.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040037

> <Synonyms>
LMGP01040037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26263

> <Molecular_Formula>
C42H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.634926

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3073    6.2485    0.0000 C   0  0
   17.5965    6.6577    0.0000 C   0  0
   16.8855    6.2485    0.0000 O   0  0
   17.8964    5.5377    0.0000 O   0  0
   19.0183    6.6590    0.0000 C   0  0
   19.7292    6.2485    0.0000 O   0  0
   21.4890    6.2315    0.0000 O   0  0
   22.1999    5.8210    0.0000 C   0  0
   22.9109    6.2315    0.0000 C   0  0
   23.6218    5.8210    0.0000 N   0  3
   24.3328    6.2315    0.0000 C   0  0
   23.6218    5.0000    0.0000 C   0  0
   24.3328    5.4106    0.0000 C   0  0
   20.7407    6.5361    0.0000 P   0  0
   20.3786    5.9084    0.0000 O   0  5
   20.7407    7.2847    0.0000 O   0  0
   17.1799    5.1634    0.0000 C   0  0
   16.4634    5.5764    0.0000 C   0  0
   15.7469    5.1634    0.0000 C   0  0
   15.0304    5.5764    0.0000 C   0  0
   14.3140    5.1634    0.0000 C   0  0
   13.5975    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1646    5.5764    0.0000 C   0  0
   11.4481    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0153    5.1634    0.0000 C   0  0
    9.2988    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8659    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1688    6.6580    0.0000 C   0  0
   15.4524    6.2490    0.0000 C   0  0
   14.7359    6.6580    0.0000 C   0  0
   14.0194    6.2490    0.0000 C   0  0
   13.3030    6.6580    0.0000 C   0  0
   12.5865    6.2490    0.0000 C   0  0
   11.8700    6.6580    0.0000 C   0  0
   11.1536    6.2490    0.0000 C   0  0
   10.4371    6.6580    0.0000 C   0  0
    9.7207    6.2490    0.0000 C   0  0
    9.0043    6.6580    0.0000 C   0  0
    8.2878    6.2490    0.0000 C   0  0
    7.5713    6.6580    0.0000 C   0  0
    6.8549    6.2490    0.0000 C   0  0
    6.1384    6.6580    0.0000 C   0  0
    5.4219    6.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040038

> <Synonyms>
LMGP01040038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC\C=C\CCCCCCCCCC

> <MMDid>
26264

> <Molecular_Formula>
C42H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.619276

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3430    6.2519    0.0000 C   0  0  1  0  0  0
   17.6303    6.6622    0.0000 C   0  0
   16.9174    6.2519    0.0000 O   0  0
   17.9311    5.5392    0.0000 O   0  0
   19.0559    6.6635    0.0000 C   0  0
   19.7687    6.2519    0.0000 O   0  0
   21.5334    6.2348    0.0000 O   0  0
   22.2462    5.8232    0.0000 C   0  0
   22.9591    6.2348    0.0000 C   0  0
   23.6719    5.8232    0.0000 N   0  3
   24.3848    6.2348    0.0000 C   0  0
   23.6719    5.0000    0.0000 C   0  0
   24.3848    5.4117    0.0000 C   0  0
   20.7830    6.5403    0.0000 P   0  0
   20.4199    5.9109    0.0000 O   0  5
   20.7830    7.2909    0.0000 O   0  0
   17.2126    5.1638    0.0000 C   0  0
   16.4942    5.5779    0.0000 C   0  0
   15.7758    5.1638    0.0000 C   0  0
   15.0574    5.5779    0.0000 C   0  0
   14.3390    5.1638    0.0000 C   0  0
   13.6206    5.5779    0.0000 C   0  0
   12.9022    5.1638    0.0000 C   0  0
   12.1838    5.1638    0.0000 C   0  0
   11.4655    5.5779    0.0000 C   0  0
   10.7471    5.1638    0.0000 C   0  0
   10.0287    5.5779    0.0000 C   0  0
    9.3104    5.1638    0.0000 C   0  0
    8.5920    5.5779    0.0000 C   0  0
    7.8736    5.1638    0.0000 C   0  0
    7.1552    5.5779    0.0000 C   0  0
    6.4368    5.1638    0.0000 C   0  0
    5.7184    5.5779    0.0000 C   0  0
    5.0000    5.1638    0.0000 C   0  0
   16.1988    6.6625    0.0000 C   0  0
   15.4804    6.2524    0.0000 C   0  0
   14.7620    6.6625    0.0000 C   0  0
   14.0437    6.2524    0.0000 C   0  0
   13.3253    6.6625    0.0000 C   0  0
   12.6069    6.2524    0.0000 C   0  0
   11.8885    6.6625    0.0000 C   0  0
   11.1702    6.2524    0.0000 C   0  0
   10.4518    6.6625    0.0000 C   0  0
    9.7334    6.2524    0.0000 C   0  0
    9.0150    6.6625    0.0000 C   0  0
    8.2966    6.2524    0.0000 C   0  0
    7.5782    6.6625    0.0000 C   0  0
    6.8598    6.2524    0.0000 C   0  0
    6.1414    6.6625    0.0000 C   0  0
    5.4231    6.2524    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040039

> <Synonyms>
LMGP01040039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC\C=C/CCCCCCCCCC

> <MMDid>
26265

> <Molecular_Formula>
C42H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.619276

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.8997    6.2499    0.0000 C   0  0  1  0  0  0
   17.1882    6.6596    0.0000 C   0  0
   16.4764    6.2499    0.0000 O   0  0
   17.4885    5.5384    0.0000 O   0  0
   18.6115    6.6609    0.0000 C   0  0
   19.3232    6.2499    0.0000 O   0  0
   21.0851    6.2329    0.0000 O   0  0
   21.7968    5.8219    0.0000 C   0  0
   22.5086    6.2329    0.0000 C   0  0
   23.2203    5.8219    0.0000 N   0  3
   23.9320    6.2329    0.0000 C   0  0
   23.2203    5.0000    0.0000 C   0  0
   23.9320    5.4110    0.0000 C   0  0
   20.3358    6.5378    0.0000 P   0  0
   19.9733    5.9094    0.0000 O   0  5
   20.3358    7.2873    0.0000 O   0  0
   16.7711    5.1636    0.0000 C   0  0
   16.0538    5.5770    0.0000 C   0  0
   15.7590    6.6599    0.0000 C   0  0
   15.0417    6.2504    0.0000 C   0  0
   14.3244    6.6599    0.0000 C   0  0
   13.6071    6.2504    0.0000 C   0  0
   12.8899    6.6599    0.0000 C   0  0
   12.1726    6.2504    0.0000 C   0  0
   11.4553    6.6599    0.0000 C   0  0
   10.7381    6.2504    0.0000 C   0  0
   10.0208    6.6599    0.0000 C   0  0
    9.3035    6.2504    0.0000 C   0  0
    8.5864    6.6599    0.0000 C   0  0
    7.8691    6.2504    0.0000 C   0  0
    7.1518    6.6599    0.0000 C   0  0
    6.4345    6.2504    0.0000 C   0  0
    5.7173    6.6599    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040041

> <Synonyms>
LMGP01040041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26266

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.8997    6.2499    0.0000 C   0  0
   17.1882    6.6596    0.0000 C   0  0
   16.4764    6.2499    0.0000 O   0  0
   17.4885    5.5384    0.0000 O   0  0
   18.6115    6.6609    0.0000 C   0  0
   19.3232    6.2499    0.0000 O   0  0
   21.0851    6.2329    0.0000 O   0  0
   21.7968    5.8219    0.0000 C   0  0
   22.5086    6.2329    0.0000 C   0  0
   23.2203    5.8219    0.0000 N   0  3
   23.9320    6.2329    0.0000 C   0  0
   23.2203    5.0000    0.0000 C   0  0
   23.9320    5.4110    0.0000 C   0  0
   20.3358    6.5378    0.0000 P   0  0
   19.9733    5.9094    0.0000 O   0  5
   20.3358    7.2873    0.0000 O   0  0
   16.7711    5.1636    0.0000 C   0  0
   16.0538    5.5770    0.0000 C   0  0
   15.7590    6.6599    0.0000 C   0  0
   15.0417    6.2504    0.0000 C   0  0
   14.3244    6.6599    0.0000 C   0  0
   13.6071    6.2504    0.0000 C   0  0
   12.8899    6.6599    0.0000 C   0  0
   12.1726    6.2504    0.0000 C   0  0
   11.4553    6.6599    0.0000 C   0  0
   10.7381    6.2504    0.0000 C   0  0
   10.0208    6.6599    0.0000 C   0  0
    9.3035    6.2504    0.0000 C   0  0
    8.5864    6.6599    0.0000 C   0  0
    7.8691    6.2504    0.0000 C   0  0
    7.1518    6.6599    0.0000 C   0  0
    6.4345    6.2504    0.0000 C   0  0
    5.7173    6.6599    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040042

> <Synonyms>
LMGP01040042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040042

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26267

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   17.8986    6.2498    0.0000 C   0  0
   17.1871    6.6594    0.0000 C   0  0
   16.4754    6.2498    0.0000 O   0  0
   17.4873    5.5383    0.0000 O   0  0
   18.6103    6.6607    0.0000 C   0  0
   19.3220    6.2498    0.0000 O   0  0
   21.0836    6.2328    0.0000 O   0  0
   21.7952    5.8218    0.0000 C   0  0
   22.5069    6.2328    0.0000 C   0  0
   23.2185    5.8218    0.0000 N   0  3
   23.9303    6.2328    0.0000 C   0  0
   23.2185    5.0000    0.0000 C   0  0
   23.9303    5.4110    0.0000 C   0  0
   20.3344    6.5377    0.0000 P   0  0
   19.9720    5.9093    0.0000 O   0  5
   20.3344    7.2871    0.0000 O   0  0
   16.7700    5.1636    0.0000 C   0  0
   16.0528    5.5769    0.0000 C   0  0
   15.3356    5.1636    0.0000 C   0  0
   15.7580    6.6597    0.0000 C   0  0
   15.0408    6.2503    0.0000 C   0  0
   14.3236    6.6597    0.0000 C   0  0
   13.6064    6.2503    0.0000 C   0  0
   12.8892    6.6597    0.0000 C   0  0
   12.1720    6.2503    0.0000 C   0  0
   11.4548    6.6597    0.0000 C   0  0
   10.7376    6.2503    0.0000 C   0  0
   10.0204    6.6597    0.0000 C   0  0
    9.3032    6.2503    0.0000 C   0  0
    8.5860    6.6597    0.0000 C   0  0
    7.8688    6.2503    0.0000 C   0  0
    7.1516    6.6597    0.0000 C   0  0
    6.4344    6.2503    0.0000 C   0  0
    5.7172    6.6597    0.0000 C   0  0
    5.0000    6.2503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040043

> <Synonyms>
LMGP01040043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040043

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCC

> <MMDid>
26268

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   17.8971    6.2497    0.0000 C   0  0
   17.1857    6.6593    0.0000 C   0  0
   16.4741    6.2497    0.0000 O   0  0
   17.4858    5.5382    0.0000 O   0  0
   18.6087    6.6606    0.0000 C   0  0
   19.3203    6.2497    0.0000 O   0  0
   21.0819    6.2327    0.0000 O   0  0
   21.7934    5.8217    0.0000 C   0  0
   22.5050    6.2327    0.0000 C   0  0
   23.2165    5.8217    0.0000 N   0  3
   23.9282    6.2327    0.0000 C   0  0
   23.2165    5.0000    0.0000 C   0  0
   23.9282    5.4110    0.0000 C   0  0
   20.3328    6.5375    0.0000 P   0  0
   19.9703    5.9093    0.0000 O   0  5
   20.3328    7.2868    0.0000 O   0  0
   16.7687    5.1635    0.0000 C   0  0
   16.0516    5.5769    0.0000 C   0  0
   15.3345    5.1635    0.0000 C   0  0
   14.6173    5.5769    0.0000 C   0  0
   15.7568    6.6596    0.0000 C   0  0
   15.0396    6.2502    0.0000 C   0  0
   14.3225    6.6596    0.0000 C   0  0
   13.6054    6.2502    0.0000 C   0  0
   12.8882    6.6596    0.0000 C   0  0
   12.1712    6.2502    0.0000 C   0  0
   11.4541    6.6596    0.0000 C   0  0
   10.7369    6.2502    0.0000 C   0  0
   10.0198    6.6596    0.0000 C   0  0
    9.3027    6.2502    0.0000 C   0  0
    8.5856    6.6596    0.0000 C   0  0
    7.8684    6.2502    0.0000 C   0  0
    7.1514    6.6596    0.0000 C   0  0
    6.4343    6.2502    0.0000 C   0  0
    5.7171    6.6596    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040044

> <Synonyms>
LMGP01040044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040044

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCC

> <MMDid>
26269

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   17.8963    6.2496    0.0000 C   0  0
   17.1850    6.6591    0.0000 C   0  0
   16.4734    6.2496    0.0000 O   0  0
   17.4851    5.5382    0.0000 O   0  0
   18.6079    6.6604    0.0000 C   0  0
   19.3194    6.2496    0.0000 O   0  0
   21.0808    6.2326    0.0000 O   0  0
   21.7923    5.8216    0.0000 C   0  0
   22.5039    6.2326    0.0000 C   0  0
   23.2154    5.8216    0.0000 N   0  3
   23.9270    6.2326    0.0000 C   0  0
   23.2154    5.0000    0.0000 C   0  0
   23.9270    5.4109    0.0000 C   0  0
   20.3318    6.5374    0.0000 P   0  0
   19.9694    5.9092    0.0000 O   0  5
   20.3318    7.2866    0.0000 O   0  0
   16.7680    5.1635    0.0000 C   0  0
   16.0509    5.5768    0.0000 C   0  0
   15.3338    5.1635    0.0000 C   0  0
   14.6168    5.5768    0.0000 C   0  0
   13.8997    5.1635    0.0000 C   0  0
   15.7561    6.6594    0.0000 C   0  0
   15.0390    6.2501    0.0000 C   0  0
   14.3220    6.6594    0.0000 C   0  0
   13.6048    6.2501    0.0000 C   0  0
   12.8877    6.6594    0.0000 C   0  0
   12.1707    6.2501    0.0000 C   0  0
   11.4536    6.6594    0.0000 C   0  0
   10.7365    6.2501    0.0000 C   0  0
   10.0195    6.6594    0.0000 C   0  0
    9.3024    6.2501    0.0000 C   0  0
    8.5853    6.6594    0.0000 C   0  0
    7.8683    6.2501    0.0000 C   0  0
    7.1512    6.6594    0.0000 C   0  0
    6.4341    6.2501    0.0000 C   0  0
    5.7171    6.6594    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040045

> <Synonyms>
LMGP01040045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040045

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC

> <MMDid>
26270

> <Molecular_Formula>
C29H62NO6P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.431476

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   17.8950    6.2495    0.0000 C   0  0
   17.1837    6.6590    0.0000 C   0  0
   16.4722    6.2495    0.0000 O   0  0
   17.4839    5.5382    0.0000 O   0  0
   18.6065    6.6603    0.0000 C   0  0
   19.3179    6.2495    0.0000 O   0  0
   21.0792    6.2325    0.0000 O   0  0
   21.7906    5.8216    0.0000 C   0  0
   22.5021    6.2325    0.0000 C   0  0
   23.2135    5.8216    0.0000 N   0  3
   23.9251    6.2325    0.0000 C   0  0
   23.2135    5.0000    0.0000 C   0  0
   23.9251    5.4109    0.0000 C   0  0
   20.3302    6.5373    0.0000 P   0  0
   19.9678    5.9091    0.0000 O   0  5
   20.3302    7.2865    0.0000 O   0  0
   16.7668    5.1635    0.0000 C   0  0
   16.0498    5.5768    0.0000 C   0  0
   15.3328    5.1635    0.0000 C   0  0
   14.6157    5.5768    0.0000 C   0  0
   13.8987    5.1635    0.0000 C   0  0
   13.1817    5.5768    0.0000 C   0  0
   15.7550    6.6593    0.0000 C   0  0
   15.0380    6.2500    0.0000 C   0  0
   14.3210    6.6593    0.0000 C   0  0
   13.6040    6.2500    0.0000 C   0  0
   12.8870    6.6593    0.0000 C   0  0
   12.1700    6.2500    0.0000 C   0  0
   11.4530    6.6593    0.0000 C   0  0
   10.7359    6.2500    0.0000 C   0  0
   10.0189    6.6593    0.0000 C   0  0
    9.3019    6.2500    0.0000 C   0  0
    8.5850    6.6593    0.0000 C   0  0
    7.8680    6.2500    0.0000 C   0  0
    7.1510    6.6593    0.0000 C   0  0
    6.4340    6.2500    0.0000 C   0  0
    5.7170    6.6593    0.0000 C   0  0
    5.0000    6.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040046

> <Synonyms>
LMGP01040046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC

> <MMDid>
26271

> <Molecular_Formula>
C30H64NO6P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.447126

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   18.6180    6.2500    0.0000 C   0  0
   17.9064    6.6597    0.0000 C   0  0
   17.1946    6.2500    0.0000 O   0  0
   18.2067    5.5384    0.0000 O   0  0
   19.3299    6.6610    0.0000 C   0  0
   20.0416    6.2500    0.0000 O   0  0
   21.8036    6.2330    0.0000 O   0  0
   22.5154    5.8219    0.0000 C   0  0
   23.2272    6.2330    0.0000 C   0  0
   23.9389    5.8219    0.0000 N   0  3
   24.6507    6.2330    0.0000 C   0  0
   23.9389    5.0000    0.0000 C   0  0
   24.6507    5.4111    0.0000 C   0  0
   21.0543    6.5380    0.0000 P   0  0
   20.6918    5.9095    0.0000 O   0  5
   21.0543    7.2875    0.0000 O   0  0
   17.4893    5.1636    0.0000 C   0  0
   16.4770    6.6600    0.0000 C   0  0
   15.7597    6.2505    0.0000 C   0  0
   15.0424    6.6600    0.0000 C   0  0
   14.3251    6.2505    0.0000 C   0  0
   13.6078    6.6600    0.0000 C   0  0
   12.8904    6.2505    0.0000 C   0  0
   12.1731    6.6600    0.0000 C   0  0
   11.4558    6.2505    0.0000 C   0  0
   10.7386    6.6600    0.0000 C   0  0
   10.0212    6.2505    0.0000 C   0  0
    9.3039    6.6600    0.0000 C   0  0
    8.5866    6.2505    0.0000 C   0  0
    7.8693    6.6600    0.0000 C   0  0
    7.1520    6.2505    0.0000 C   0  0
    6.4346    6.6600    0.0000 C   0  0
    5.7173    6.2505    0.0000 C   0  0
    5.0000    6.6600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040047

> <Synonyms>
LMGP01040047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040047

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26272

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040048

> <Synonyms>
LMGP01040048

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040048

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26273

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040049

> <Synonyms>
LMGP01040049

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040049

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26274

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040050

> <Synonyms>
LMGP01040050

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040050

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26275

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.5666    0.0000 C   0  0
   12.3331    5.1606    0.0000 C   0  0
   11.6287    5.5666    0.0000 C   0  0
   10.9244    5.1606    0.0000 C   0  0
   10.2200    5.5666    0.0000 C   0  0
    9.5157    5.1606    0.0000 C   0  0
    8.8113    5.5666    0.0000 C   0  0
    8.1070    5.1606    0.0000 C   0  0
    7.4026    5.5666    0.0000 C   0  0
    6.6983    5.1606    0.0000 C   0  0
    5.9939    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040051

> <Synonyms>
LMGP01040051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040051

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC

> <MMDid>
26276

> <Molecular_Formula>
C44H92NO6P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.666226

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.5666    0.0000 C   0  0
   12.3331    5.1606    0.0000 C   0  0
   11.6287    5.5666    0.0000 C   0  0
   10.9244    5.1606    0.0000 C   0  0
   10.2200    5.5666    0.0000 C   0  0
    9.5157    5.1606    0.0000 C   0  0
    8.8113    5.5666    0.0000 C   0  0
    8.1070    5.1606    0.0000 C   0  0
    7.4026    5.5666    0.0000 C   0  0
    6.6983    5.1606    0.0000 C   0  0
    5.9939    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040052

> <Synonyms>
LMGP01040052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC

> <MMDid>
26277

> <Molecular_Formula>
C44H92NO6P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.666226

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040053

> <Synonyms>
LMGP01040053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040053

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26278

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040054

> <Synonyms>
LMGP01040054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040054

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26279

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040055

> <Synonyms>
LMGP01040055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040055

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26280

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6309    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2044    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4035    0.0000 C   0  0
   21.4687    6.5101    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4687    7.2460    0.0000 O   0  0
   17.9679    5.1605    0.0000 C   0  0
   17.2636    5.5665    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7043    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040056

> <Synonyms>
LMGP01040056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040056

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=C

> <MMDid>
26281

> <Molecular_Formula>
C28H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.400176

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  2  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040057

> <Synonyms>
LMGP01040057

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040057

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)\O=C/CC

> <MMDid>
26282

> <Molecular_Formula>
C29H61NO6P

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.423651

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040058

> <Synonyms>
LMGP01040058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040058

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26283

> <Molecular_Formula>
C27H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.384526

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.5666    0.0000 C   0  0
   12.3331    5.1606    0.0000 C   0  0
   11.6287    5.5666    0.0000 C   0  0
   10.9244    5.1606    0.0000 C   0  0
   10.2200    5.5666    0.0000 C   0  0
    9.5157    5.1606    0.0000 C   0  0
    8.8113    5.5666    0.0000 C   0  0
    8.1070    5.1606    0.0000 C   0  0
    7.4026    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040059

> <Synonyms>
LMGP01040059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040059

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COCCCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26284

> <Molecular_Formula>
C42H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.619276

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.5666    0.0000 C   0  0
   12.3331    5.1606    0.0000 C   0  0
   11.6287    5.5666    0.0000 C   0  0
   10.9244    5.1606    0.0000 C   0  0
   10.2200    5.5666    0.0000 C   0  0
    9.5157    5.1606    0.0000 C   0  0
    8.8113    5.5666    0.0000 C   0  0
    8.1070    5.1606    0.0000 C   0  0
    7.4026    5.5666    0.0000 C   0  0
    6.6983    5.1606    0.0000 C   0  0
    5.9939    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040060

> <Synonyms>
LMGP01040060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040060

> <Canonical_Smiles>
CCCCCCCCCC\C=C\CCCCCCOC(COCCCCCCCC\C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26285

> <Molecular_Formula>
C44H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.634926

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040061

> <Synonyms>
LMGP01040061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040061

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26286

> <Molecular_Formula>
C27H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.384526

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.5666    0.0000 C   0  0
   12.3331    5.1606    0.0000 C   0  0
   11.6287    5.5666    0.0000 C   0  0
   10.9244    5.1606    0.0000 C   0  0
   10.2200    5.5666    0.0000 C   0  0
    9.5157    5.1606    0.0000 C   0  0
    8.8113    5.5666    0.0000 C   0  0
    8.1070    5.1606    0.0000 C   0  0
    7.4026    5.5666    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040062

> <Synonyms>
LMGP01040062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040062

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCO[C@H](COCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26287

> <Molecular_Formula>
C42H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.619276

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.1606    0.0000 C   0  0
   12.3331    5.5666    0.0000 C   0  0
   11.6287    5.1606    0.0000 C   0  0
   10.9244    5.5666    0.0000 C   0  0
   10.2200    5.1606    0.0000 C   0  0
    9.5157    5.5666    0.0000 C   0  0
    8.8113    5.1606    0.0000 C   0  0
    8.1070    5.5666    0.0000 C   0  0
    7.4026    5.1606    0.0000 C   0  0
    6.6983    5.5666    0.0000 C   0  0
    5.9939    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040063

> <Synonyms>
LMGP01040063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040063

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@H](COCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26288

> <Molecular_Formula>
C44H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.634926

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.1606    0.0000 C   0  0
   12.3331    5.5666    0.0000 C   0  0
   11.6287    5.1606    0.0000 C   0  0
   10.9244    5.5666    0.0000 C   0  0
   10.2200    5.1606    0.0000 C   0  0
    9.5157    5.5666    0.0000 C   0  0
    8.8113    5.1606    0.0000 C   0  0
    8.1070    5.5666    0.0000 C   0  0
    7.4026    5.1606    0.0000 C   0  0
    6.6983    5.5666    0.0000 C   0  0
    5.9939    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040064

> <Synonyms>
LMGP01040064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040064

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@@H](COCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26289

> <Molecular_Formula>
C44H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.634926

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   17.9679    5.1606    0.0000 C   0  0
   17.2636    5.5666    0.0000 C   0  0
   16.5592    5.1606    0.0000 C   0  0
   15.8549    5.5666    0.0000 C   0  0
   15.1505    5.1606    0.0000 C   0  0
   14.4462    5.5666    0.0000 C   0  0
   13.7418    5.1606    0.0000 C   0  0
   13.0374    5.1606    0.0000 C   0  0
   12.3331    5.5666    0.0000 C   0  0
   11.6287    5.1606    0.0000 C   0  0
   10.9244    5.5666    0.0000 C   0  0
   10.2200    5.1606    0.0000 C   0  0
    9.5157    5.5666    0.0000 C   0  0
    8.8113    5.1606    0.0000 C   0  0
    8.1070    5.5666    0.0000 C   0  0
    7.4026    5.1606    0.0000 C   0  0
    6.6983    5.5666    0.0000 C   0  0
    5.9939    5.1606    0.0000 C   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040065

> <Synonyms>
LMGP01040065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040065

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCOC(COCCCCCCCC\C=C/CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26290

> <Molecular_Formula>
C44H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.634926

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.2778    6.1857    0.0000 C   0  0
   18.6028    6.5743    0.0000 C   0  0
   17.9276    6.1857    0.0000 O   0  0
   18.8876    5.5107    0.0000 O   0  0
   19.9530    6.5755    0.0000 C   0  0
   20.6281    6.1857    0.0000 O   0  0
   22.2994    6.1695    0.0000 O   0  0
   22.9745    5.7796    0.0000 C   0  0
   23.6497    6.1695    0.0000 C   0  0
   24.3248    5.7796    0.0000 N   0  3
   25.0000    6.1695    0.0000 C   0  0
   24.3248    5.0000    0.0000 C   0  0
   25.0000    5.3899    0.0000 C   0  0
   21.5887    6.4588    0.0000 P   0  0
   21.2448    5.8627    0.0000 O   0  5
   21.5887    7.1697    0.0000 O   0  0
   18.2071    5.1552    0.0000 C   0  0
   17.2470    6.5745    0.0000 C   0  0
   16.5666    6.1861    0.0000 C   0  0
   15.8863    6.5745    0.0000 C   0  0
   15.2059    6.1861    0.0000 C   0  0
   14.5255    6.5745    0.0000 C   0  0
   13.8451    6.1861    0.0000 C   0  0
   13.1647    6.5745    0.0000 C   0  0
   12.4843    6.1861    0.0000 C   0  0
   11.8039    6.5745    0.0000 C   0  0
   11.1235    6.1861    0.0000 C   0  0
   10.4431    6.5745    0.0000 C   0  0
    9.7627    6.1861    0.0000 C   0  0
    9.0823    6.5745    0.0000 C   0  0
    8.4020    6.1861    0.0000 C   0  0
    7.7216    6.5745    0.0000 C   0  0
    7.0412    6.1861    0.0000 C   0  0
    6.3608    6.5745    0.0000 C   0  0
    5.6804    6.1861    0.0000 C   0  0
    5.0000    6.5745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040066

> <Synonyms>
LMGP01040066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040066

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26291

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    7.8610    6.2512    0.0000 C   0  0  1  0  0  0
    7.1487    6.6612    0.0000 C   0  0
    6.4362    6.2512    0.0000 O   0  0
    7.4492    5.5389    0.0000 O   0  0
    8.5735    6.6625    0.0000 C   0  0
    9.2859    6.2512    0.0000 O   0  0
   11.0495    6.2341    0.0000 O   0  0
   11.7619    5.8227    0.0000 C   0  0
   12.4744    6.2341    0.0000 C   0  0
   13.1868    5.8227    0.0000 N   0  3
   13.8993    6.2341    0.0000 C   0  0
   13.1868    5.0000    0.0000 C   0  0
   13.8993    5.4114    0.0000 C   0  0
   10.2995    6.5394    0.0000 P   0  0
    9.9366    5.9103    0.0000 O   0  5
   10.2995    7.2896    0.0000 O   0  0
    6.7311    5.1637    0.0000 C   0  0
    5.7180    6.6615    0.0000 C   0  0
    5.0000    6.2517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040067

> <Synonyms>
LMGP01040067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040067

> <Canonical_Smiles>
CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26292

> <Molecular_Formula>
C11H26NO6P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.149776

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   16.8761    6.2487    0.0000 C   0  0
   16.1652    6.6579    0.0000 C   0  0
   15.4541    6.2487    0.0000 O   0  0
   16.4652    5.5378    0.0000 O   0  0
   17.5872    6.6592    0.0000 C   0  0
   18.2982    6.2487    0.0000 O   0  0
   20.0583    6.2317    0.0000 O   0  0
   20.7693    5.8211    0.0000 C   0  0
   21.4804    6.2317    0.0000 C   0  0
   22.1914    5.8211    0.0000 N   0  3
   22.9025    6.2317    0.0000 C   0  0
   22.1914    5.0000    0.0000 C   0  0
   22.9025    5.4106    0.0000 C   0  0
   19.3098    6.5363    0.0000 P   0  0
   18.9477    5.9085    0.0000 O   0  5
   19.3098    7.2850    0.0000 O   0  0
   15.7485    5.1634    0.0000 C   0  0
   15.0320    5.5764    0.0000 C   0  0
   14.3154    5.1634    0.0000 C   0  0
   13.5988    5.5764    0.0000 C   0  0
   12.8823    5.1634    0.0000 C   0  0
   12.1657    5.5764    0.0000 C   0  0
   11.4491    5.1634    0.0000 C   0  0
   10.7325    5.5764    0.0000 C   0  0
   10.0159    5.1634    0.0000 C   0  0
    9.2994    5.5764    0.0000 C   0  0
    8.5828    5.1634    0.0000 C   0  0
    7.8662    5.5764    0.0000 C   0  0
    7.1497    5.1634    0.0000 C   0  0
    6.4331    5.5764    0.0000 C   0  0
    5.7166    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   14.7374    6.6582    0.0000 C   0  0
   14.0208    6.2492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040068

> <Synonyms>
LMGP01040068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26293

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.8603    6.2509    0.0000 C   0  0  1  0  0  0
    7.1482    6.6609    0.0000 C   0  0
    6.4358    6.2509    0.0000 O   0  0
    7.4487    5.5388    0.0000 O   0  0
    8.5727    6.6622    0.0000 C   0  0
    9.2848    6.2509    0.0000 O   0  0
   11.0480    6.2339    0.0000 O   0  0
   11.7603    5.8225    0.0000 C   0  0
   12.4726    6.2339    0.0000 C   0  0
   13.1849    5.8225    0.0000 N   0  3
   13.8972    6.2339    0.0000 C   0  0
   13.1849    5.0000    0.0000 C   0  0
   13.8972    5.4114    0.0000 C   0  0
   10.2982    6.5390    0.0000 P   0  0
    9.9354    5.9101    0.0000 O   0  5
   10.2982    7.2891    0.0000 O   0  0
    6.7307    5.1637    0.0000 C   0  0
    6.0129    5.5774    0.0000 C   0  0
    5.7178    6.6612    0.0000 C   0  0
    5.0000    6.2514    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
  3 19  1  0
 19 20  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040069

> <Synonyms>
LMGP01040069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040069

> <Canonical_Smiles>
CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC

> <MMDid>
26294

> <Molecular_Formula>
C12H28NO6P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.165426

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.4661    6.1467    0.0000 C   0  0  1  0  0  0
   18.8133    6.5225    0.0000 C   0  0
   18.1603    6.1467    0.0000 O   0  0
   19.0887    5.4939    0.0000 O   0  0
   20.1191    6.5237    0.0000 C   0  0
   20.7719    6.1467    0.0000 O   0  0
   22.3883    6.1310    0.0000 O   0  0
   23.0412    5.7540    0.0000 C   0  0
   23.6941    6.1310    0.0000 C   0  0
   24.3470    5.7540    0.0000 N   0  3
   25.0000    6.1310    0.0000 C   0  0
   24.3470    5.0000    0.0000 C   0  0
   25.0000    5.3771    0.0000 C   0  0
   21.7009    6.4108    0.0000 P   0  0
   21.3684    5.8343    0.0000 O   0  5
   21.7009    7.0983    0.0000 O   0  0
   18.4306    5.1501    0.0000 C   0  0
   17.5021    6.5227    0.0000 C   0  0
   16.8441    6.1471    0.0000 C   0  0
   16.1861    6.5227    0.0000 C   0  0
   15.5281    6.1471    0.0000 C   0  0
   14.8701    6.5227    0.0000 C   0  0
   14.2121    6.1471    0.0000 C   0  0
   13.5541    6.5227    0.0000 C   0  0
   12.8961    6.1471    0.0000 C   0  0
   12.2381    6.5227    0.0000 C   0  0
   11.5801    6.1471    0.0000 C   0  0
   10.9221    6.5227    0.0000 C   0  0
   10.2640    6.1471    0.0000 C   0  0
    9.6060    6.5227    0.0000 C   0  0
    8.9480    6.1471    0.0000 C   0  0
    8.2900    6.5227    0.0000 C   0  0
    7.6320    6.1471    0.0000 C   0  0
    6.9740    6.5227    0.0000 C   0  0
    6.3160    6.1471    0.0000 C   0  0
    5.6580    6.5227    0.0000 C   0  0
    5.0000    6.1471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040070

> <Synonyms>
LMGP01040070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26295

> <Molecular_Formula>
C29H62NO6P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.431476

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.4661    6.1467    0.0000 C   0  0
   18.8133    6.5225    0.0000 C   0  0
   18.1603    6.1467    0.0000 O   0  0
   19.0887    5.4939    0.0000 O   0  0
   20.1191    6.5237    0.0000 C   0  0
   20.7719    6.1467    0.0000 O   0  0
   22.3883    6.1310    0.0000 O   0  0
   23.0412    5.7540    0.0000 C   0  0
   23.6941    6.1310    0.0000 C   0  0
   24.3470    5.7540    0.0000 N   0  3
   25.0000    6.1310    0.0000 C   0  0
   24.3470    5.0000    0.0000 C   0  0
   25.0000    5.3771    0.0000 C   0  0
   21.7009    6.4108    0.0000 P   0  0
   21.3684    5.8343    0.0000 O   0  5
   21.7009    7.0983    0.0000 O   0  0
   18.4306    5.1501    0.0000 C   0  0
   17.7726    5.5293    0.0000 C   0  0
   17.1146    5.1501    0.0000 C   0  0
   16.4566    5.5293    0.0000 C   0  0
   15.7986    5.1501    0.0000 C   0  0
   15.1406    5.5293    0.0000 C   0  0
   14.4826    5.1501    0.0000 C   0  0
   13.8246    5.5293    0.0000 C   0  0
   13.1666    5.1501    0.0000 C   0  0
   12.5086    5.5293    0.0000 C   0  0
   11.8506    5.1501    0.0000 C   0  0
   11.1926    5.5293    0.0000 C   0  0
   17.5021    6.5227    0.0000 C   0  0
   16.8441    6.1471    0.0000 C   0  0
   16.1861    6.5227    0.0000 C   0  0
   15.5281    6.1471    0.0000 C   0  0
   14.8701    6.5227    0.0000 C   0  0
   14.2121    6.1471    0.0000 C   0  0
   13.5541    6.5227    0.0000 C   0  0
   12.8961    6.1471    0.0000 C   0  0
   12.2381    6.5227    0.0000 C   0  0
   11.5801    6.1471    0.0000 C   0  0
   10.9221    6.5227    0.0000 C   0  0
   10.2640    6.1471    0.0000 C   0  0
    9.6060    6.5227    0.0000 C   0  0
    8.9480    6.1471    0.0000 C   0  0
    8.2900    6.5227    0.0000 C   0  0
    7.6320    6.1471    0.0000 C   0  0
    6.9740    6.5227    0.0000 C   0  0
    6.3160    6.1471    0.0000 C   0  0
    5.6580    6.5227    0.0000 C   0  0
    5.0000    6.1471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040071

> <Synonyms>
LMGP01040071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCC

> <MMDid>
26296

> <Molecular_Formula>
C40H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.603626

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4661    6.1467    0.0000 C   0  0  1  0  0  0
   18.8133    6.5225    0.0000 C   0  0
   18.1603    6.1467    0.0000 O   0  0
   19.0887    5.4939    0.0000 O   0  0
   20.1191    6.5237    0.0000 C   0  0
   20.7719    6.1467    0.0000 O   0  0
   22.3883    6.1310    0.0000 O   0  0
   23.0412    5.7540    0.0000 C   0  0
   23.6941    6.1310    0.0000 C   0  0
   24.3470    5.7540    0.0000 N   0  3
   25.0000    6.1310    0.0000 C   0  0
   24.3470    5.0000    0.0000 C   0  0
   25.0000    5.3771    0.0000 C   0  0
   21.7009    6.4108    0.0000 P   0  0
   21.3684    5.8343    0.0000 O   0  5
   21.7009    7.0983    0.0000 O   0  0
   18.4306    5.1501    0.0000 C   0  0
   17.7726    5.5293    0.0000 C   0  0
   17.1146    5.1501    0.0000 C   0  0
   16.4566    5.5293    0.0000 C   0  0
   15.7986    5.1501    0.0000 C   0  0
   15.1406    5.5293    0.0000 C   0  0
   14.4826    5.1501    0.0000 C   0  0
   13.8246    5.5293    0.0000 C   0  0
   13.1666    5.1501    0.0000 C   0  0
   12.5086    5.5293    0.0000 C   0  0
   11.8506    5.1501    0.0000 C   0  0
   11.1926    5.5293    0.0000 C   0  0
   10.5346    5.1501    0.0000 C   0  0
    9.8766    5.5293    0.0000 C   0  0
    9.2185    5.1501    0.0000 C   0  0
    8.5605    5.5293    0.0000 C   0  0
    7.9025    5.1501    0.0000 C   0  0
    7.2445    5.5293    0.0000 C   0  0
    6.5865    5.1501    0.0000 C   0  0
    5.9285    5.5293    0.0000 C   0  0
   17.5021    6.5227    0.0000 C   0  0
   16.8441    6.1471    0.0000 C   0  0
   16.1861    6.5227    0.0000 C   0  0
   15.5281    6.1471    0.0000 C   0  0
   14.8701    6.5227    0.0000 C   0  0
   14.2121    6.1471    0.0000 C   0  0
   13.5541    6.5227    0.0000 C   0  0
   12.8961    6.1471    0.0000 C   0  0
   12.2381    6.5227    0.0000 C   0  0
   11.5801    6.1471    0.0000 C   0  0
   10.9221    6.5227    0.0000 C   0  0
   10.2640    6.1471    0.0000 C   0  0
    9.6060    6.5227    0.0000 C   0  0
    8.9480    6.1471    0.0000 C   0  0
    8.2900    6.5227    0.0000 C   0  0
    7.6320    6.1471    0.0000 C   0  0
    6.9740    6.5227    0.0000 C   0  0
    6.3160    6.1471    0.0000 C   0  0
    5.6580    6.5227    0.0000 C   0  0
    5.0000    6.1471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040072

> <Synonyms>
LMGP01040072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26297

> <Molecular_Formula>
C48H100NO6P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.728826

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3558    6.2531    0.0000 C   0  0  2  0  0  0
   17.6425    6.6637    0.0000 C   0  0
   16.9289    6.2531    0.0000 O   0  0
   17.9435    5.5397    0.0000 O   0  0
   19.0695    6.6650    0.0000 C   0  0
   19.7830    6.2531    0.0000 O   0  0
   21.5493    6.2360    0.0000 O   0  0
   22.2627    5.8239    0.0000 C   0  0
   22.9763    6.2360    0.0000 C   0  0
   23.6898    5.8239    0.0000 N   0  3
   24.4035    6.2360    0.0000 C   0  0
   23.6898    5.0000    0.0000 C   0  0
   24.4035    5.4121    0.0000 C   0  0
   20.7982    6.5417    0.0000 P   0  0
   20.4347    5.9117    0.0000 O   0  5
   20.7982    7.2930    0.0000 O   0  0
   17.2243    5.1640    0.0000 C   0  0
   16.5052    5.5784    0.0000 C   0  0
   15.7862    5.1640    0.0000 C   0  0
   15.0671    5.5784    0.0000 C   0  0
   14.3480    5.1640    0.0000 C   0  0
   13.6290    5.5784    0.0000 C   0  0
   12.9098    5.1640    0.0000 C   0  0
   12.1907    5.1640    0.0000 C   0  0
   11.4717    5.5784    0.0000 C   0  0
   10.7526    5.1640    0.0000 C   0  0
   10.0336    5.5784    0.0000 C   0  0
    9.3145    5.1640    0.0000 C   0  0
    8.5954    5.5784    0.0000 C   0  0
    7.8764    5.1640    0.0000 C   0  0
    7.1572    5.5784    0.0000 C   0  0
    6.4381    5.1640    0.0000 C   0  0
    5.7191    5.5784    0.0000 C   0  0
    5.0000    5.1640    0.0000 C   0  0
   16.2096    6.6640    0.0000 C   0  0
   15.4906    6.2536    0.0000 C   0  0
   14.7715    6.6640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  2  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040073

> <Synonyms>
LMGP01040073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040073

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@@H](CO\C=C\C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26298

> <Molecular_Formula>
C29H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.400176

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.4036    6.2576    0.0000 C   0  0  2  0  0  0
   17.6877    6.6697    0.0000 C   0  0
   16.9716    6.2576    0.0000 O   0  0
   17.9898    5.5416    0.0000 O   0  0
   19.1198    6.6710    0.0000 C   0  0
   19.8359    6.2576    0.0000 O   0  0
   21.6085    6.2404    0.0000 O   0  0
   22.3246    5.8269    0.0000 C   0  0
   23.0407    6.2404    0.0000 C   0  0
   23.7567    5.8269    0.0000 N   0  3
   24.4728    6.2404    0.0000 C   0  0
   23.7567    5.0000    0.0000 C   0  0
   24.4728    5.4135    0.0000 C   0  0
   20.8547    6.5472    0.0000 P   0  0
   20.4900    5.9150    0.0000 O   0  5
   20.8547    7.3012    0.0000 O   0  0
   17.2681    5.1646    0.0000 C   0  0
   16.5464    5.5805    0.0000 C   0  0
   15.8248    5.1646    0.0000 C   0  0
   15.1032    5.5805    0.0000 C   0  0
   14.3815    5.1646    0.0000 C   0  0
   13.6599    5.5805    0.0000 C   0  0
   12.9381    5.1646    0.0000 C   0  0
   12.2165    5.1646    0.0000 C   0  0
   11.4949    5.5805    0.0000 C   0  0
   10.7732    5.1646    0.0000 C   0  0
   10.0516    5.5805    0.0000 C   0  0
    9.3299    5.1646    0.0000 C   0  0
    8.6083    5.5805    0.0000 C   0  0
    7.8867    5.1646    0.0000 C   0  0
    7.1649    5.5805    0.0000 C   0  0
    6.4433    5.1646    0.0000 C   0  0
    5.7216    5.5805    0.0000 C   0  0
    5.0000    5.1646    0.0000 C   0  0
   16.2498    6.6700    0.0000 C   0  0
   15.5281    6.6700    0.0000 C   0  0
   14.8065    6.2581    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  2  0
 36 37  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040074

> <Synonyms>
LMGP01040074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040074

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@@H](CO\C=C/C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26299

> <Molecular_Formula>
C29H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.400176

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3558    6.2531    0.0000 C   0  0  2  0  0  0
   17.6425    6.6637    0.0000 C   0  0
   16.9289    6.2531    0.0000 O   0  0
   17.9435    5.5397    0.0000 O   0  0
   19.0695    6.6650    0.0000 C   0  0
   19.7830    6.2531    0.0000 O   0  0
   21.5493    6.2360    0.0000 O   0  0
   22.2627    5.8239    0.0000 C   0  0
   22.9763    6.2360    0.0000 C   0  0
   23.6898    5.8239    0.0000 N   0  3
   24.4035    6.2360    0.0000 C   0  0
   23.6898    5.0000    0.0000 C   0  0
   24.4035    5.4121    0.0000 C   0  0
   20.7982    6.5417    0.0000 P   0  0
   20.4347    5.9117    0.0000 O   0  5
   20.7982    7.2930    0.0000 O   0  0
   17.2243    5.1640    0.0000 C   0  0
   16.5052    5.5784    0.0000 C   0  0
   15.7862    5.1640    0.0000 C   0  0
   15.0671    5.5784    0.0000 C   0  0
   14.3480    5.1640    0.0000 C   0  0
   13.6290    5.5784    0.0000 C   0  0
   12.9098    5.1640    0.0000 C   0  0
   12.1907    5.1640    0.0000 C   0  0
   11.4717    5.5784    0.0000 C   0  0
   10.7526    5.1640    0.0000 C   0  0
   10.0336    5.5784    0.0000 C   0  0
    9.3145    5.1640    0.0000 C   0  0
    8.5954    5.5784    0.0000 C   0  0
    7.8764    5.1640    0.0000 C   0  0
    7.1572    5.5784    0.0000 C   0  0
    6.4381    5.1640    0.0000 C   0  0
    5.7191    5.5784    0.0000 C   0  0
    5.0000    5.1640    0.0000 C   0  0
   16.2096    6.6640    0.0000 C   0  0
   15.4906    6.2536    0.0000 C   0  0
   14.7715    6.6640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  2  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040075

> <Synonyms>
LMGP01040075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040075

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@@H](COCC=C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26300

> <Molecular_Formula>
C29H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.400176

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   16.8760    6.2487    0.0000 C   0  0
   16.1650    6.6579    0.0000 C   0  0
   15.4539    6.2487    0.0000 O   0  0
   16.4649    5.5378    0.0000 O   0  0
   17.5870    6.6592    0.0000 C   0  0
   18.2980    6.2487    0.0000 O   0  0
   20.0582    6.2317    0.0000 O   0  0
   20.7691    5.8211    0.0000 C   0  0
   21.4802    6.2317    0.0000 C   0  0
   22.1912    5.8211    0.0000 N   0  3
   22.9023    6.2317    0.0000 C   0  0
   22.1912    5.0000    0.0000 C   0  0
   22.9023    5.4106    0.0000 C   0  0
   19.3097    6.5363    0.0000 P   0  0
   18.9475    5.9085    0.0000 O   0  5
   19.3097    7.2850    0.0000 O   0  0
   15.7483    5.1634    0.0000 C   0  0
   15.0317    5.5764    0.0000 C   0  0
   14.3152    5.1634    0.0000 C   0  0
   13.5986    5.5764    0.0000 C   0  0
   12.8821    5.1634    0.0000 C   0  0
   12.1655    5.5764    0.0000 C   0  0
   11.4490    5.1634    0.0000 C   0  0
   10.7324    5.5764    0.0000 C   0  0
   10.0159    5.1634    0.0000 C   0  0
    9.2993    5.5764    0.0000 C   0  0
    8.5828    5.1634    0.0000 C   0  0
    7.8662    5.5764    0.0000 C   0  0
    7.1497    5.1634    0.0000 C   0  0
    6.4331    5.5764    0.0000 C   0  0
    5.7166    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   14.7372    6.6582    0.0000 C   0  0
   14.0206    6.2492    0.0000 C   0  0
   13.3041    6.6582    0.0000 C   0  0
   12.5875    6.2492    0.0000 C   0  0
   11.8709    6.6582    0.0000 C   0  0
   11.1544    6.2492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040076

> <Synonyms>
LMGP01040076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26301

> <Molecular_Formula>
C30H64NO6P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.447126

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   18.3072    6.2485    0.0000 C   0  0
   17.5964    6.6577    0.0000 C   0  0
   16.8854    6.2485    0.0000 O   0  0
   17.8963    5.5377    0.0000 O   0  0
   19.0181    6.6590    0.0000 C   0  0
   19.7290    6.2485    0.0000 O   0  0
   21.4889    6.2315    0.0000 O   0  0
   22.1998    5.8209    0.0000 C   0  0
   22.9108    6.2315    0.0000 C   0  0
   23.6217    5.8209    0.0000 N   0  3
   24.3327    6.2315    0.0000 C   0  0
   23.6217    5.0000    0.0000 C   0  0
   24.3327    5.4106    0.0000 C   0  0
   20.7405    6.5361    0.0000 P   0  0
   20.3784    5.9084    0.0000 O   0  5
   20.7405    7.2847    0.0000 O   0  0
   17.1798    5.1634    0.0000 C   0  0
   16.4633    5.5764    0.0000 C   0  0
   15.7469    5.1634    0.0000 C   0  0
   15.0304    5.5764    0.0000 C   0  0
   14.3139    5.1634    0.0000 C   0  0
   13.5975    5.5764    0.0000 C   0  0
   12.8810    5.1634    0.0000 C   0  0
   12.1645    5.5764    0.0000 C   0  0
   11.4481    5.1634    0.0000 C   0  0
   10.7316    5.5764    0.0000 C   0  0
   10.0151    5.1634    0.0000 C   0  0
    9.2988    5.5764    0.0000 C   0  0
    8.5823    5.1634    0.0000 C   0  0
    7.8659    5.5764    0.0000 C   0  0
    7.1494    5.1634    0.0000 C   0  0
    6.4329    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   16.1688    6.6580    0.0000 C   0  0
   15.4523    6.2490    0.0000 C   0  0
   14.7358    6.6580    0.0000 C   0  0
   14.0194    6.2490    0.0000 C   0  0
   13.3029    6.6580    0.0000 C   0  0
   12.5865    6.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040077

> <Synonyms>
LMGP01040077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26302

> <Molecular_Formula>
C32H68NO6P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.478426

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   10.7266    6.2498    0.0000 C   0  0  1  0  0  0
   10.0151    6.6594    0.0000 C   0  0
    9.3034    6.2498    0.0000 O   0  0
   10.3153    5.5383    0.0000 O   0  0
   11.4383    6.6607    0.0000 C   0  0
   12.1500    6.2498    0.0000 O   0  0
   13.9117    6.2328    0.0000 O   0  0
   14.6233    5.8218    0.0000 C   0  0
   15.3350    6.2328    0.0000 C   0  0
   16.0467    5.8218    0.0000 N   0  3
   16.7584    6.2328    0.0000 C   0  0
   16.0467    5.0000    0.0000 C   0  0
   16.7584    5.4110    0.0000 C   0  0
   13.1625    6.5377    0.0000 P   0  0
   12.8001    5.9093    0.0000 O   0  5
   13.1625    7.2870    0.0000 O   0  0
    9.5980    5.1636    0.0000 C   0  0
    8.8808    5.5769    0.0000 C   0  0
    8.1636    5.1636    0.0000 C   0  0
    7.4464    5.5769    0.0000 C   0  0
    6.7292    5.1636    0.0000 C   0  0
    6.0120    5.5769    0.0000 C   0  0
    8.5860    6.6597    0.0000 C   0  0
    7.8688    6.2503    0.0000 C   0  0
    7.1516    6.6597    0.0000 C   0  0
    6.4344    6.2503    0.0000 C   0  0
    5.7172    6.6597    0.0000 C   0  0
    5.0000    6.2503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040078

> <Synonyms>
LMGP01040078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040078

> <Canonical_Smiles>
CCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC

> <MMDid>
26303

> <Molecular_Formula>
C20H44NO6P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.290626

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   10.7266    6.2498    0.0000 C   0  0
   10.0151    6.6594    0.0000 C   0  0
    9.3034    6.2498    0.0000 O   0  0
   10.3153    5.5383    0.0000 O   0  0
   11.4383    6.6607    0.0000 C   0  0
   12.1500    6.2498    0.0000 O   0  0
   13.9117    6.2328    0.0000 O   0  0
   14.6233    5.8218    0.0000 C   0  0
   15.3350    6.2328    0.0000 C   0  0
   16.0467    5.8218    0.0000 N   0  3
   16.7584    6.2328    0.0000 C   0  0
   16.0467    5.0000    0.0000 C   0  0
   16.7584    5.4110    0.0000 C   0  0
   13.1625    6.5377    0.0000 P   0  0
   12.8001    5.9093    0.0000 O   0  5
   13.1625    7.2870    0.0000 O   0  0
    9.5980    5.1636    0.0000 C   0  0
    8.8808    5.5769    0.0000 C   0  0
    8.1636    5.1636    0.0000 C   0  0
    7.4464    5.5769    0.0000 C   0  0
    6.7292    5.1636    0.0000 C   0  0
    6.0120    5.5769    0.0000 C   0  0
    8.5860    6.6597    0.0000 C   0  0
    7.8688    6.2503    0.0000 C   0  0
    7.1516    6.6597    0.0000 C   0  0
    6.4344    6.2503    0.0000 C   0  0
    5.7172    6.6597    0.0000 C   0  0
    5.0000    6.2503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040079

> <Synonyms>
LMGP01040079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040079

> <Canonical_Smiles>
CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC

> <MMDid>
26304

> <Molecular_Formula>
C20H44NO6P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.290626

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   11.4427    6.2496    0.0000 C   0  0  1  0  0  0
   10.7313    6.6592    0.0000 C   0  0
   10.0197    6.2496    0.0000 O   0  0
   11.0315    5.5382    0.0000 O   0  0
   12.1542    6.6605    0.0000 C   0  0
   12.8658    6.2496    0.0000 O   0  0
   14.6272    6.2326    0.0000 O   0  0
   15.3387    5.8217    0.0000 C   0  0
   16.0503    6.2326    0.0000 C   0  0
   16.7617    5.8217    0.0000 N   0  3
   17.4733    6.2326    0.0000 C   0  0
   16.7617    5.0000    0.0000 C   0  0
   17.4733    5.4109    0.0000 C   0  0
   13.8781    6.5375    0.0000 P   0  0
   13.5157    5.9092    0.0000 O   0  5
   13.8781    7.2866    0.0000 O   0  0
   10.3143    5.1635    0.0000 C   0  0
    9.5972    5.5769    0.0000 C   0  0
    8.8801    5.1635    0.0000 C   0  0
    8.1631    5.5769    0.0000 C   0  0
    7.4460    5.1635    0.0000 C   0  0
    6.7290    5.5769    0.0000 C   0  0
    6.0119    5.1635    0.0000 C   0  0
    9.3024    6.6595    0.0000 C   0  0
    8.5853    6.2501    0.0000 C   0  0
    7.8683    6.6595    0.0000 C   0  0
    7.1513    6.2501    0.0000 C   0  0
    6.4342    6.6595    0.0000 C   0  0
    5.7171    6.2501    0.0000 C   0  0
    5.0000    6.6595    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040080

> <Synonyms>
LMGP01040080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040080

> <Canonical_Smiles>
CCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC

> <MMDid>
26305

> <Molecular_Formula>
C22H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.321926

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   11.4427    6.2496    0.0000 C   0  0
   10.7313    6.6592    0.0000 C   0  0
   10.0197    6.2496    0.0000 O   0  0
   11.0315    5.5382    0.0000 O   0  0
   12.1542    6.6605    0.0000 C   0  0
   12.8658    6.2496    0.0000 O   0  0
   14.6272    6.2326    0.0000 O   0  0
   15.3387    5.8217    0.0000 C   0  0
   16.0503    6.2326    0.0000 C   0  0
   16.7617    5.8217    0.0000 N   0  3
   17.4733    6.2326    0.0000 C   0  0
   16.7617    5.0000    0.0000 C   0  0
   17.4733    5.4109    0.0000 C   0  0
   13.8781    6.5375    0.0000 P   0  0
   13.5157    5.9092    0.0000 O   0  5
   13.8781    7.2866    0.0000 O   0  0
   10.3143    5.1635    0.0000 C   0  0
    9.5972    5.5769    0.0000 C   0  0
    8.8801    5.1635    0.0000 C   0  0
    8.1631    5.5769    0.0000 C   0  0
    7.4460    5.1635    0.0000 C   0  0
    6.7290    5.5769    0.0000 C   0  0
    6.0119    5.1635    0.0000 C   0  0
    9.3024    6.6595    0.0000 C   0  0
    8.5853    6.2501    0.0000 C   0  0
    7.8683    6.6595    0.0000 C   0  0
    7.1513    6.2501    0.0000 C   0  0
    6.4342    6.6595    0.0000 C   0  0
    5.7171    6.2501    0.0000 C   0  0
    5.0000    6.6595    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040081

> <Synonyms>
LMGP01040081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040081

> <Canonical_Smiles>
CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC

> <MMDid>
26306

> <Molecular_Formula>
C22H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.321926

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   12.1654    6.2506    0.0000 C   0  0
   11.4533    6.6604    0.0000 C   0  0
   10.7412    6.2506    0.0000 O   0  0
   11.7538    5.5386    0.0000 O   0  0
   12.8775    6.6617    0.0000 C   0  0
   13.5895    6.2506    0.0000 O   0  0
   15.3523    6.2335    0.0000 O   0  0
   16.0643    5.8223    0.0000 C   0  0
   16.7765    6.2335    0.0000 C   0  0
   17.4885    5.8223    0.0000 N   0  3
   18.2007    6.2335    0.0000 C   0  0
   17.4885    5.0000    0.0000 C   0  0
   18.2007    5.4112    0.0000 C   0  0
   14.6027    6.5386    0.0000 P   0  0
   14.2400    5.9099    0.0000 O   0  5
   14.6027    7.2884    0.0000 O   0  0
   11.0360    5.1637    0.0000 C   0  0
   10.0234    6.6607    0.0000 C   0  0
    9.3057    6.2511    0.0000 C   0  0
    8.5881    6.6607    0.0000 C   0  0
    7.8705    6.2511    0.0000 C   0  0
    7.1529    6.6607    0.0000 C   0  0
    6.4352    6.2511    0.0000 C   0  0
    5.7176    6.6607    0.0000 C   0  0
    5.0000    6.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040082

> <Synonyms>
LMGP01040082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040082

> <Canonical_Smiles>
CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26307

> <Molecular_Formula>
C17H38NO6P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.243676

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.8758    6.2487    0.0000 C   0  0
   16.1649    6.6579    0.0000 C   0  0
   15.4539    6.2487    0.0000 O   0  0
   16.4649    5.5378    0.0000 O   0  0
   17.5869    6.6592    0.0000 C   0  0
   18.2979    6.2487    0.0000 O   0  0
   20.0581    6.2317    0.0000 O   0  0
   20.7691    5.8210    0.0000 C   0  0
   21.4801    6.2317    0.0000 C   0  0
   22.1911    5.8210    0.0000 N   0  3
   22.9022    6.2317    0.0000 C   0  0
   22.1911    5.0000    0.0000 C   0  0
   22.9022    5.4106    0.0000 C   0  0
   19.3095    6.5363    0.0000 P   0  0
   18.9473    5.9085    0.0000 O   0  5
   19.3095    7.2850    0.0000 O   0  0
   15.7482    5.1634    0.0000 C   0  0
   15.0317    5.5764    0.0000 C   0  0
   14.3151    5.1634    0.0000 C   0  0
   13.5986    5.5764    0.0000 C   0  0
   12.8820    5.1634    0.0000 C   0  0
   12.1655    5.5764    0.0000 C   0  0
   11.4489    5.1634    0.0000 C   0  0
   10.7324    5.5764    0.0000 C   0  0
   10.0158    5.1634    0.0000 C   0  0
    9.2993    5.5764    0.0000 C   0  0
    8.5827    5.1634    0.0000 C   0  0
    7.8662    5.5764    0.0000 C   0  0
    7.1496    5.1634    0.0000 C   0  0
    6.4331    5.5764    0.0000 C   0  0
    5.7165    5.1634    0.0000 C   0  0
    5.0000    5.5764    0.0000 C   0  0
   14.7371    6.6582    0.0000 C   0  0
   14.0206    6.2492    0.0000 C   0  0
   13.3040    6.6582    0.0000 C   0  0
   12.5875    6.2492    0.0000 C   0  0
   11.8709    6.6582    0.0000 C   0  0
   11.1544    6.2492    0.0000 C   0  0
   10.4378    6.6582    0.0000 C   0  0
    9.7213    6.2492    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040083

> <Synonyms>
LMGP01040083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26308

> <Molecular_Formula>
C32H68NO6P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.478426

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   12.1591    6.2495    0.0000 C   0  0  1  0  0  0
   11.4478    6.6589    0.0000 C   0  0
   10.7363    6.2495    0.0000 O   0  0
   11.7479    5.5381    0.0000 O   0  0
   12.8706    6.6602    0.0000 C   0  0
   13.5820    6.2495    0.0000 O   0  0
   15.3434    6.2324    0.0000 O   0  0
   16.0548    5.8216    0.0000 C   0  0
   16.7663    6.2324    0.0000 C   0  0
   17.4777    5.8216    0.0000 N   0  3
   18.1892    6.2324    0.0000 C   0  0
   17.4777    5.0000    0.0000 C   0  0
   18.1892    5.4109    0.0000 C   0  0
   14.5944    6.5373    0.0000 P   0  0
   14.2320    5.9091    0.0000 O   0  5
   14.5944    7.2864    0.0000 O   0  0
   11.0308    5.1635    0.0000 C   0  0
   10.3138    5.5768    0.0000 C   0  0
    9.5968    5.1635    0.0000 C   0  0
    8.8798    5.5768    0.0000 C   0  0
    8.1629    5.1635    0.0000 C   0  0
    7.4458    5.5768    0.0000 C   0  0
    6.7288    5.1635    0.0000 C   0  0
    6.0118    5.5768    0.0000 C   0  0
   10.0191    6.6592    0.0000 C   0  0
    9.3021    6.2500    0.0000 C   0  0
    8.5851    6.6592    0.0000 C   0  0
    7.8680    6.2500    0.0000 C   0  0
    7.1510    6.6592    0.0000 C   0  0
    6.4340    6.2500    0.0000 C   0  0
    5.7170    6.6592    0.0000 C   0  0
    5.0000    6.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040084

> <Synonyms>
LMGP01040084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040084

> <Canonical_Smiles>
CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC

> <MMDid>
26309

> <Molecular_Formula>
C24H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.353226

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   12.1591    6.2495    0.0000 C   0  0
   11.4478    6.6589    0.0000 C   0  0
   10.7363    6.2495    0.0000 O   0  0
   11.7479    5.5381    0.0000 O   0  0
   12.8706    6.6602    0.0000 C   0  0
   13.5820    6.2495    0.0000 O   0  0
   15.3434    6.2324    0.0000 O   0  0
   16.0548    5.8216    0.0000 C   0  0
   16.7663    6.2324    0.0000 C   0  0
   17.4777    5.8216    0.0000 N   0  3
   18.1892    6.2324    0.0000 C   0  0
   17.4777    5.0000    0.0000 C   0  0
   18.1892    5.4109    0.0000 C   0  0
   14.5944    6.5373    0.0000 P   0  0
   14.2320    5.9091    0.0000 O   0  5
   14.5944    7.2864    0.0000 O   0  0
   11.0308    5.1635    0.0000 C   0  0
   10.3138    5.5768    0.0000 C   0  0
    9.5968    5.1635    0.0000 C   0  0
    8.8798    5.5768    0.0000 C   0  0
    8.1629    5.1635    0.0000 C   0  0
    7.4458    5.5768    0.0000 C   0  0
    6.7288    5.1635    0.0000 C   0  0
    6.0118    5.5768    0.0000 C   0  0
   10.0191    6.6592    0.0000 C   0  0
    9.3021    6.2500    0.0000 C   0  0
    8.5851    6.6592    0.0000 C   0  0
    7.8680    6.2500    0.0000 C   0  0
    7.1510    6.6592    0.0000 C   0  0
    6.4340    6.2500    0.0000 C   0  0
    5.7170    6.6592    0.0000 C   0  0
    5.0000    6.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040085

> <Synonyms>
LMGP01040085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040085

> <Canonical_Smiles>
CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC

> <MMDid>
26310

> <Molecular_Formula>
C24H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.353226

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   12.8824    6.2505    0.0000 C   0  0
   12.1705    6.6603    0.0000 C   0  0
   11.4584    6.2505    0.0000 O   0  0
   12.4709    5.5386    0.0000 O   0  0
   13.5945    6.6616    0.0000 C   0  0
   14.3065    6.2505    0.0000 O   0  0
   16.0691    6.2334    0.0000 O   0  0
   16.7812    5.8222    0.0000 C   0  0
   17.4933    6.2334    0.0000 C   0  0
   18.2053    5.8222    0.0000 N   0  3
   18.9174    6.2334    0.0000 C   0  0
   18.2053    5.0000    0.0000 C   0  0
   18.9174    5.4112    0.0000 C   0  0
   15.3196    6.5385    0.0000 P   0  0
   14.9569    5.9098    0.0000 O   0  5
   15.3196    7.2883    0.0000 O   0  0
   11.7532    5.1636    0.0000 C   0  0
   10.7406    6.6606    0.0000 C   0  0
   10.0231    6.2510    0.0000 C   0  0
    9.3055    6.6606    0.0000 C   0  0
    8.5879    6.2510    0.0000 C   0  0
    7.8703    6.6606    0.0000 C   0  0
    7.1527    6.2510    0.0000 C   0  0
    6.4352    6.6606    0.0000 C   0  0
    5.7176    6.2510    0.0000 C   0  0
    5.0000    6.6606    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040086

> <Synonyms>
LMGP01040086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040086

> <Canonical_Smiles>
CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

> <MMDid>
26311

> <Molecular_Formula>
C18H40NO6P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.259326

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   12.8750    6.2493    0.0000 C   0  0
   12.1638    6.6588    0.0000 C   0  0
   11.4523    6.2493    0.0000 O   0  0
   12.4639    5.5381    0.0000 O   0  0
   13.5865    6.6601    0.0000 C   0  0
   14.2978    6.2493    0.0000 O   0  0
   16.0588    6.2323    0.0000 O   0  0
   16.7701    5.8215    0.0000 C   0  0
   17.4815    6.2323    0.0000 C   0  0
   18.1928    5.8215    0.0000 N   0  3
   18.9043    6.2323    0.0000 C   0  0
   18.1928    5.0000    0.0000 C   0  0
   18.9043    5.4108    0.0000 C   0  0
   15.3099    6.5371    0.0000 P   0  0
   14.9476    5.9090    0.0000 O   0  5
   15.3099    7.2862    0.0000 O   0  0
   11.7469    5.1635    0.0000 C   0  0
   11.0300    5.5767    0.0000 C   0  0
   10.3130    5.1635    0.0000 C   0  0
    9.5961    5.5767    0.0000 C   0  0
    8.8792    5.1635    0.0000 C   0  0
    8.1624    5.5767    0.0000 C   0  0
    7.4455    5.1635    0.0000 C   0  0
    6.7286    5.5767    0.0000 C   0  0
    6.0116    5.1635    0.0000 C   0  0
   10.7352    6.6591    0.0000 C   0  0
   10.0183    6.2498    0.0000 C   0  0
    9.3014    6.6591    0.0000 C   0  0
    8.5846    6.2498    0.0000 C   0  0
    7.8677    6.6591    0.0000 C   0  0
    7.1507    6.2498    0.0000 C   0  0
    6.4338    6.6591    0.0000 C   0  0
    5.7169    6.2498    0.0000 C   0  0
    5.0000    6.6591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040087

> <Synonyms>
LMGP01040087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040087

> <Canonical_Smiles>
CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC

> <MMDid>
26312

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 54 62  0  0  0  0            999 V2000
   10.0409    7.3626    0.0000 C   0  0
   10.7556    7.7752    0.0000 C   0  0
   11.4703    7.3626    0.0000 C   0  0
   12.1850    7.7752    0.0000 C   0  0
   12.8997    7.3626    0.0000 C   0  0
   13.6143    7.7752    0.0000 C   0  0
    5.1973    8.6005    0.0000 C   0  0
    5.1973    7.7752    0.0000 C   0  0
    6.0225    7.7752    0.0000 C   0  0
    6.0225    8.6005    0.0000 C   0  0
    6.8478    7.7752    0.0000 C   0  0
    6.8478    8.6005    0.0000 C   0  0
    7.6730    7.7752    0.0000 C   0  0
    7.6730    8.6005    0.0000 C   0  0
    8.4983    7.7752    0.0000 C   0  0
    8.4983    8.6005    0.0000 C   0  0
    9.3235    7.7752    0.0000 C   0  0
    9.3235    8.6005    0.0000 C   0  0
   17.1722    7.3626    0.0000 O   0  0
   18.9317    7.3455    0.0000 O   0  0
   19.6424    6.9351    0.0000 C   0  0
   20.3534    7.3455    0.0000 C   0  0
   21.0640    6.9351    0.0000 N   0  3
   21.7749    7.3455    0.0000 C   0  0
   21.0640    6.1143    0.0000 C   0  0
   21.7749    6.5247    0.0000 C   0  0
   18.1835    7.6502    0.0000 P   0  0
   17.8214    7.0225    0.0000 O   0  0
   18.1835    8.3984    0.0000 O   0  0
   16.4614    7.7730    0.0000 C   0  0
   15.0398    7.7717    0.0000 C   0  0
   14.3290    7.3626    0.0000 O   0  0
   15.7505    7.3626    0.0000 C   0  0  1  0  0  0
    8.9075    5.4141    0.0000 C   0  0
    8.1931    6.6520    0.0000 C   0  0
    7.4757    6.2393    0.0000 C   0  0
    7.4757    5.4141    0.0000 C   0  0
    8.1931    5.0000    0.0000 C   0  0
    6.6505    6.2393    0.0000 C   0  0
    6.6505    5.4141    0.0000 C   0  0
    5.8252    6.2393    0.0000 C   0  0
    5.8252    5.4141    0.0000 C   0  0
    5.0000    6.2393    0.0000 C   0  0
    5.0000    5.4141    0.0000 C   0  0
    8.9075    6.2393    0.0000 C   0  0
    9.6223    6.6520    0.0000 C   0  0
   10.3369    6.2393    0.0000 C   0  0
   11.0516    6.6520    0.0000 C   0  0
   11.7663    6.2393    0.0000 C   0  0
   12.4810    6.6520    0.0000 C   0  0
   13.1957    6.2393    0.0000 C   0  0
   13.9104    6.6520    0.0000 C   0  0
   14.6251    6.2393    0.0000 C   0  0
   15.3398    6.6520    0.0000 O   0  0
  1 17  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
 32  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 10  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 19 30  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 23 26  1  0
 27 20  1  0
 27 28  1  0
 27 29  2  0
 27 19  1  0
 33 31  1  0
 30 33  1  0
 31 32  1  0
 33 54  1  6
 34 45  1  0
 45 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 36 39  1  0
 39 40  1  0
 37 40  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 41 43  1  0
 43 44  1  0
 44 42  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
M  CHG  1  23   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040088

> <Synonyms>
LMGP01040088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040088

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26313

> <Molecular_Formula>
C46H79NO6P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
772.56505

$$$$

  SciTegic01210910592D

 56 64  0  0  0  0            999 V2000
    9.8411    7.3627    0.0000 C   0  0
   10.5558    7.7754    0.0000 C   0  0
   11.2705    7.3627    0.0000 C   0  0
   11.9852    7.7754    0.0000 C   0  0
   12.6999    7.3627    0.0000 C   0  0
   13.4147    7.7754    0.0000 C   0  0
   14.1294    7.3627    0.0000 C   0  0
   14.8441    7.7754    0.0000 C   0  0
    5.0000    8.6007    0.0000 C   0  0
    5.0000    7.7754    0.0000 C   0  0
    5.8253    7.7754    0.0000 C   0  0
    5.8253    8.6007    0.0000 C   0  0
    6.6506    7.7754    0.0000 C   0  0
    6.6506    8.6007    0.0000 C   0  0
    7.4758    7.7754    0.0000 C   0  0
    7.4758    8.6007    0.0000 C   0  0
    8.3011    7.7754    0.0000 C   0  0
    8.3011    8.6007    0.0000 C   0  0
    9.1264    7.7754    0.0000 C   0  0
    9.1264    8.6007    0.0000 C   0  0
   18.4020    7.3627    0.0000 O   0  0
   20.1616    7.3456    0.0000 O   0  0
   20.8724    6.9351    0.0000 C   0  0
   21.5833    7.3456    0.0000 C   0  0
   22.2940    6.9351    0.0000 N   0  3
   23.0049    7.3456    0.0000 C   0  0
   22.2940    6.1143    0.0000 C   0  0
   23.0049    6.5248    0.0000 C   0  0
   19.4134    7.6503    0.0000 P   0  0
   19.0513    7.0226    0.0000 O   0  0
   19.4134    8.3986    0.0000 O   0  0
   17.6912    7.7731    0.0000 C   0  0
   16.2696    7.7717    0.0000 C   0  0
   15.5588    7.3627    0.0000 O   0  0
   16.9803    7.3627    0.0000 C   0  0  1  0  0  0
   10.1371    5.4141    0.0000 C   0  0
    9.4227    6.6520    0.0000 C   0  0
    8.7053    6.2394    0.0000 C   0  0
    8.7053    5.4141    0.0000 C   0  0
    9.4227    5.0000    0.0000 C   0  0
    7.8800    6.2394    0.0000 C   0  0
    7.8800    5.4141    0.0000 C   0  0
    7.0547    6.2394    0.0000 C   0  0
    7.0547    5.4141    0.0000 C   0  0
    6.2295    6.2394    0.0000 C   0  0
    6.2295    5.4141    0.0000 C   0  0
   10.1371    6.2394    0.0000 C   0  0
   10.8518    6.6520    0.0000 C   0  0
   11.5666    6.2394    0.0000 C   0  0
   12.2813    6.6520    0.0000 C   0  0
   12.9960    6.2394    0.0000 C   0  0
   13.7107    6.6520    0.0000 C   0  0
   14.4254    6.2394    0.0000 C   0  0
   15.1401    6.6520    0.0000 C   0  0
   15.8549    6.2394    0.0000 C   0  0
   16.5695    6.6520    0.0000 O   0  0
  1 19  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 34  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 19 20  1  0
 20 18  1  0
 21 32  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 25 28  1  0
 29 22  1  0
 29 30  1  0
 29 31  2  0
 29 21  1  0
 35 33  1  0
 32 35  1  0
 33 34  1  0
 35 56  1  6
 36 47  1  0
 47 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 38 41  1  0
 41 42  1  0
 39 42  1  0
 41 43  1  0
 43 44  1  0
 44 42  1  0
 43 45  1  0
 45 46  1  0
 46 44  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
M  CHG  1  25   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040089

> <Synonyms>
LMGP01040089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040089

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26314

> <Molecular_Formula>
C48H83NO6P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
800.59635

$$$$

  SciTegic01210910592D

 54 61  0  0  0  0            999 V2000
    9.3260    8.6003    0.0000 C   0  0
    8.6116    7.3625    0.0000 C   0  0
    7.8943    7.7751    0.0000 C   0  0
    7.8943    8.6003    0.0000 C   0  0
    8.6116    9.0143    0.0000 C   0  0
    7.0691    7.7751    0.0000 C   0  0
    7.0691    8.6003    0.0000 C   0  0
    6.2439    7.7751    0.0000 C   0  0
    6.2439    8.6003    0.0000 C   0  0
    5.4187    7.7751    0.0000 C   0  0
    5.4187    8.6003    0.0000 C   0  0
    9.3260    7.7751    0.0000 C   0  0
   10.0406    7.3625    0.0000 C   0  0
   10.7553    7.7751    0.0000 C   0  0
   11.4699    7.3625    0.0000 C   0  0
   12.1845    7.7751    0.0000 C   0  0
   12.8992    7.3625    0.0000 C   0  0
   13.6139    7.7751    0.0000 C   0  0
   17.1714    7.3625    0.0000 O   0  0
   18.9308    7.3454    0.0000 O   0  0
   19.6415    6.9350    0.0000 C   0  0
   20.3524    7.3454    0.0000 C   0  0
   21.0630    6.9350    0.0000 N   0  3
   21.7739    7.3454    0.0000 C   0  0
   21.0630    6.1142    0.0000 C   0  0
   21.7739    6.5246    0.0000 C   0  0
   18.1827    7.6500    0.0000 P   0  0
   17.8207    7.0224    0.0000 O   0  0
   18.1827    8.3982    0.0000 O   0  0
   16.4607    7.7728    0.0000 C   0  0
   15.0392    7.7715    0.0000 C   0  0
   14.3285    7.3625    0.0000 O   0  0
   15.7498    7.3625    0.0000 C   0  0  1  0  0  0
    8.9073    5.4140    0.0000 C   0  0
    8.1929    6.6518    0.0000 C   0  0
    7.4756    6.2392    0.0000 C   0  0
    7.4756    5.4140    0.0000 C   0  0
    8.1929    5.0000    0.0000 C   0  0
    6.6504    6.2392    0.0000 C   0  0
    6.6504    5.4140    0.0000 C   0  0
    5.8252    6.2392    0.0000 C   0  0
    5.8252    5.4140    0.0000 C   0  0
    5.0000    6.2392    0.0000 C   0  0
    5.0000    5.4140    0.0000 C   0  0
    8.9073    6.2392    0.0000 C   0  0
    9.6220    6.6518    0.0000 C   0  0
   10.3366    6.2392    0.0000 C   0  0
   11.0513    6.6518    0.0000 C   0  0
   11.7659    6.2392    0.0000 C   0  0
   12.4805    6.6518    0.0000 C   0  0
   13.1952    6.2392    0.0000 C   0  0
   13.9099    6.6518    0.0000 C   0  0
   14.6245    6.2392    0.0000 C   0  0
   15.3391    6.6518    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 32 18  1  0
 19 30  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 23 26  1  0
 27 20  1  0
 27 28  1  0
 27 29  2  0
 27 19  1  0
 33 31  1  0
 30 33  1  0
 31 32  1  0
 33 54  1  6
 34 45  1  0
 45 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 36 39  1  0
 39 40  1  0
 37 40  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 41 43  1  0
 43 44  1  0
 44 42  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
M  CHG  1  23   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040090

> <Synonyms>
LMGP01040090

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040090

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26315

> <Molecular_Formula>
C46H81NO6P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
774.5807

$$$$

  SciTegic01210910592D

 56 63  0  0  0  0            999 V2000
   18.1820    7.3625    0.0000 O   0  0
   19.9414    7.3454    0.0000 O   0  0
   20.6521    6.9350    0.0000 C   0  0
   21.3630    7.3454    0.0000 C   0  0
   22.0736    6.9350    0.0000 N   0  3
   22.7844    7.3454    0.0000 C   0  0
   22.0736    6.1143    0.0000 C   0  0
   22.7844    6.5247    0.0000 C   0  0
   19.1932    7.6500    0.0000 P   0  0
   18.8312    7.0224    0.0000 O   0  0
   19.1932    8.3983    0.0000 O   0  0
   17.4713    7.7728    0.0000 C   0  0
    8.9073    8.6003    0.0000 C   0  0
    8.1929    7.3625    0.0000 C   0  0
    7.4756    7.7751    0.0000 C   0  0
    7.4756    8.6003    0.0000 C   0  0
    8.1929    9.0144    0.0000 C   0  0
    6.6504    7.7751    0.0000 C   0  0
    6.6504    8.6003    0.0000 C   0  0
    5.8252    7.7751    0.0000 C   0  0
    5.8252    8.6003    0.0000 C   0  0
    5.0000    7.7751    0.0000 C   0  0
    5.0000    8.6003    0.0000 C   0  0
    8.9073    7.7751    0.0000 C   0  0
    9.6219    7.3625    0.0000 C   0  0
   10.3366    7.7751    0.0000 C   0  0
   11.0512    7.3625    0.0000 C   0  0
   11.7658    7.7751    0.0000 C   0  0
   12.4805    7.3625    0.0000 C   0  0
   13.1951    7.7751    0.0000 C   0  0
   13.9098    7.3625    0.0000 C   0  0
   14.6244    7.7751    0.0000 C   0  0
   16.0498    7.7715    0.0000 C   0  0
   15.3390    7.3625    0.0000 O   0  0
   16.7605    7.3625    0.0000 C   0  0  1  0  0  0
    9.9180    5.4141    0.0000 C   0  0
    9.2036    6.6519    0.0000 C   0  0
    8.4862    6.2393    0.0000 C   0  0
    8.4862    5.4141    0.0000 C   0  0
    9.2036    5.0000    0.0000 C   0  0
    7.6610    6.2393    0.0000 C   0  0
    7.6610    5.4141    0.0000 C   0  0
    6.8359    6.2393    0.0000 C   0  0
    6.8359    5.4141    0.0000 C   0  0
    6.0107    6.2393    0.0000 C   0  0
    6.0107    5.4141    0.0000 C   0  0
    9.9180    6.2393    0.0000 C   0  0
   10.6326    6.6519    0.0000 C   0  0
   11.3472    6.2393    0.0000 C   0  0
   12.0618    6.6519    0.0000 C   0  0
   12.7765    6.2393    0.0000 C   0  0
   13.4912    6.6519    0.0000 C   0  0
   14.2058    6.2393    0.0000 C   0  0
   14.9204    6.6519    0.0000 C   0  0
   15.6351    6.2393    0.0000 C   0  0
   16.3497    6.6519    0.0000 O   0  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
 35 33  1  0
 12 35  1  0
 13 24  1  0
 24 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  0
 15 18  1  0
 18 19  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 34 32  1  0
 33 34  1  0
 35 56  1  6
 36 47  1  0
 47 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 38 41  1  0
 41 42  1  0
 39 42  1  0
 41 43  1  0
 43 44  1  0
 44 42  1  0
 43 45  1  0
 45 46  1  0
 46 44  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
M  CHG  1   5   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040091

> <Synonyms>
LMGP01040091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040091

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26316

> <Molecular_Formula>
C48H85NO6P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
802.612

$$$$

  SciTegic01210910592D

 52 55  0  0  0  0            999 V2000
   19.2793    7.3629    0.0000 O   0  0
   21.0390    7.3457    0.0000 O   0  0
   21.7498    6.9352    0.0000 C   0  0
   22.4608    7.3457    0.0000 C   0  0
   23.1715    6.9352    0.0000 N   0  3
   23.8825    7.3457    0.0000 C   0  0
   23.1715    6.1144    0.0000 C   0  0
   23.8825    6.5249    0.0000 C   0  0
   20.2907    7.6504    0.0000 P   0  0
   19.9286    7.0227    0.0000 O   0  0
   20.2907    8.3988    0.0000 O   0  0
   18.5685    7.7732    0.0000 C   0  0
   17.1468    7.7719    0.0000 C   0  0
   16.4359    7.3629    0.0000 O   0  0
   15.0065    7.3629    0.0000 C   0  0
   14.2917    7.7755    0.0000 C   0  0
   13.5770    7.3629    0.0000 C   0  0
   12.8622    7.7755    0.0000 C   0  0
   12.1475    7.3629    0.0000 C   0  0
   11.4327    7.7755    0.0000 C   0  0
   10.7179    7.3629    0.0000 C   0  0
   10.0032    7.7755    0.0000 C   0  0
    9.2885    7.3629    0.0000 C   0  0
    8.5737    7.7755    0.0000 C   0  0
   15.7212    7.7755    0.0000 C   0  0
   17.8575    7.3629    0.0000 C   0  0  1  0  0  0
   11.0140    5.4141    0.0000 C   0  0
   10.2995    6.6521    0.0000 C   0  0
    9.5821    6.2394    0.0000 C   0  0
    9.5821    5.4141    0.0000 C   0  0
   10.2995    5.0000    0.0000 C   0  0
    8.7567    6.2394    0.0000 C   0  0
    8.7567    5.4141    0.0000 C   0  0
    7.9314    6.2394    0.0000 C   0  0
    7.9314    5.4141    0.0000 C   0  0
    7.1061    6.2394    0.0000 C   0  0
    7.1061    5.4141    0.0000 C   0  0
   11.0140    6.2394    0.0000 C   0  0
   11.7288    6.6521    0.0000 C   0  0
   12.4435    6.2394    0.0000 C   0  0
   13.1582    6.6521    0.0000 C   0  0
   13.8730    6.2394    0.0000 C   0  0
   14.5877    6.6521    0.0000 C   0  0
   15.3025    6.2394    0.0000 C   0  0
   16.0173    6.6521    0.0000 C   0  0
   16.7320    6.2394    0.0000 C   0  0
   17.4468    6.6521    0.0000 O   0  0
    7.8590    7.3629    0.0000 C   0  0
    7.1443    7.7755    0.0000 C   0  0
    6.4295    7.3629    0.0000 C   0  0
    5.7147    7.7755    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
 14 25  1  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
 26 13  1  0
 12 26  1  0
 13 14  1  0
 15 25  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 26 47  1  6
 27 38  1  0
 38 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 31  1  0
 29 32  1  0
 32 33  1  0
 30 33  1  0
 32 34  1  0
 34 35  1  0
 35 33  1  0
 34 36  1  0
 36 37  1  0
 37 35  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 24 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  1   5   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040092

> <Synonyms>
LMGP01040092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040092

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26317

> <Molecular_Formula>
C44H85NO6P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
754.612

$$$$

  SciTegic01210910592D

 53 56  0  0  0  0            999 V2000
   19.2793    7.3629    0.0000 O   0  0
   21.0389    7.3457    0.0000 O   0  0
   21.7497    6.9353    0.0000 C   0  0
   22.4607    7.3457    0.0000 C   0  0
   23.1714    6.9353    0.0000 N   0  3
   23.8824    7.3457    0.0000 C   0  0
   23.1714    6.1144    0.0000 C   0  0
   23.8824    6.5249    0.0000 C   0  0
   20.2907    7.6504    0.0000 P   0  0
   19.9286    7.0227    0.0000 O   0  0
   20.2907    8.3987    0.0000 O   0  0
   18.5684    7.7732    0.0000 C   0  0
   17.1468    7.7719    0.0000 C   0  0
   16.4359    7.3629    0.0000 O   0  0
   15.0064    7.3629    0.0000 C   0  0
   14.2917    7.7755    0.0000 C   0  0
   13.5769    7.3629    0.0000 C   0  0
   12.8622    7.7755    0.0000 C   0  0
   12.1475    7.3629    0.0000 C   0  0
   11.4327    7.7755    0.0000 C   0  0
   10.7180    7.3629    0.0000 C   0  0
   10.0032    7.7755    0.0000 C   0  0
    9.2884    7.3629    0.0000 C   0  0
   15.7212    7.7755    0.0000 C   0  0
   17.8575    7.3629    0.0000 C   0  0  1  0  0  0
   11.0140    5.4141    0.0000 C   0  0
   10.2995    6.6521    0.0000 C   0  0
    9.5821    6.2394    0.0000 C   0  0
    9.5821    5.4141    0.0000 C   0  0
   10.2995    5.0000    0.0000 C   0  0
    8.7568    6.2394    0.0000 C   0  0
    8.7568    5.4141    0.0000 C   0  0
    7.9315    6.2394    0.0000 C   0  0
    7.9315    5.4141    0.0000 C   0  0
    7.1061    6.2394    0.0000 C   0  0
    7.1061    5.4141    0.0000 C   0  0
   11.0140    6.2394    0.0000 C   0  0
   11.7287    6.6521    0.0000 C   0  0
   12.4435    6.2394    0.0000 C   0  0
   13.1582    6.6521    0.0000 C   0  0
   13.8730    6.2394    0.0000 C   0  0
   14.5877    6.6521    0.0000 C   0  0
   15.3025    6.2394    0.0000 C   0  0
   16.0172    6.6521    0.0000 C   0  0
   16.7319    6.2394    0.0000 C   0  0
   17.4467    6.6521    0.0000 O   0  0
    8.5737    7.7755    0.0000 C   0  0
    7.8590    7.3629    0.0000 C   0  0
    7.1442    7.7755    0.0000 C   0  0
    6.4295    7.3629    0.0000 C   0  0
    5.7148    7.7755    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
    9.2884    6.5375    0.0000 C   0  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
 25 13  1  0
 12 25  1  0
 14 24  1  0
 13 14  1  0
 15 24  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 25 46  1  6
 26 37  1  0
 37 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 30  1  0
 28 31  1  0
 31 32  1  0
 29 32  1  0
 31 33  1  0
 33 34  1  0
 34 32  1  0
 33 35  1  0
 35 36  1  0
 36 34  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 23 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 23 53  1  0
M  CHG  1   5   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040093

> <Synonyms>
LMGP01040093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040093

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26318

> <Molecular_Formula>
C45H87NO6P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
768.62765

$$$$

  SciTegic01210910592D

 50 53  0  0  0  0            999 V2000
   17.8501    7.3629    0.0000 O   0  0
   19.6098    7.3458    0.0000 O   0  0
   20.3207    6.9353    0.0000 C   0  0
   21.0316    7.3458    0.0000 C   0  0
   21.7424    6.9353    0.0000 N   0  3
   22.4533    7.3458    0.0000 C   0  0
   21.7424    6.1144    0.0000 C   0  0
   22.4533    6.5249    0.0000 C   0  0
   18.8615    7.6504    0.0000 P   0  0
   18.4995    7.0227    0.0000 O   0  0
   18.8615    8.3988    0.0000 O   0  0
   17.1392    7.7732    0.0000 C   0  0
   15.7175    7.7719    0.0000 C   0  0
   15.0067    7.3629    0.0000 O   0  0
   13.5771    7.3629    0.0000 C   0  0
   12.8624    7.7755    0.0000 C   0  0
   12.1476    7.3629    0.0000 C   0  0
   11.4329    7.7755    0.0000 C   0  0
   10.7181    7.3629    0.0000 C   0  0
   10.0033    7.7755    0.0000 C   0  0
    9.2886    7.3629    0.0000 C   0  0
    8.5738    7.7755    0.0000 C   0  0
    7.8591    7.3629    0.0000 C   0  0
    7.1443    7.7755    0.0000 C   0  0
    6.4295    7.3629    0.0000 C   0  0
    5.7148    7.7755    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
   14.2919    7.7755    0.0000 C   0  0
   16.4283    7.3629    0.0000 C   0  0  1  0  0  0
    9.5846    5.4141    0.0000 C   0  0
    8.8701    6.6521    0.0000 C   0  0
    8.1527    6.2395    0.0000 C   0  0
    8.1527    5.4141    0.0000 C   0  0
    8.8701    5.0000    0.0000 C   0  0
    7.3274    6.2395    0.0000 C   0  0
    7.3274    5.4141    0.0000 C   0  0
    6.5020    6.2395    0.0000 C   0  0
    6.5020    5.4141    0.0000 C   0  0
    5.6767    6.2395    0.0000 C   0  0
    5.6767    5.4141    0.0000 C   0  0
    9.5846    6.2395    0.0000 C   0  0
   10.2994    6.6521    0.0000 C   0  0
   11.0142    6.2395    0.0000 C   0  0
   11.7289    6.6521    0.0000 C   0  0
   12.4437    6.2395    0.0000 C   0  0
   13.1585    6.6521    0.0000 C   0  0
   13.8732    6.2395    0.0000 C   0  0
   14.5880    6.6521    0.0000 C   0  0
   15.3028    6.2395    0.0000 C   0  0
   16.0175    6.6521    0.0000 O   0  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
 29 13  1  0
 12 29  1  0
 13 14  1  0
 14 28  1  0
 15 28  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 29 50  1  6
 30 41  1  0
 41 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  0
 32 35  1  0
 35 36  1  0
 33 36  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
M  CHG  1   5   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040094

> <Synonyms>
LMGP01040094

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040094

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26319

> <Molecular_Formula>
C42H81NO6P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
726.5807

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   17.8876    6.9101    0.0000 C   0  0  1  0  0  0
   17.1767    7.3193    0.0000 C   0  0
   16.4657    6.9101    0.0000 O   0  0
   17.4767    6.1991    0.0000 O   0  0
   18.5988    7.3206    0.0000 C   0  0
   19.3099    6.9101    0.0000 O   0  0
   21.0701    6.8930    0.0000 O   0  0
   21.7810    6.4823    0.0000 C   0  0
   22.4921    6.8930    0.0000 C   0  0
   23.2032    6.4823    0.0000 N   0  3
   23.9143    6.8930    0.0000 C   0  0
   23.2032    5.6613    0.0000 C   0  0
   23.9143    6.0719    0.0000 C   0  0
   20.3215    7.1977    0.0000 P   0  0
   19.9592    6.5699    0.0000 O   0  5
   20.3215    7.9465    0.0000 O   0  0
   16.7600    5.8247    0.0000 C   0  0
   16.0435    6.2377    0.0000 C   0  0
   15.3268    5.8247    0.0000 C   0  0
   14.6103    6.2377    0.0000 C   0  0
   13.8937    5.8247    0.0000 C   0  0
   13.1771    6.2377    0.0000 C   0  0
   12.4605    5.8247    0.0000 C   0  0
   11.7438    6.2377    0.0000 C   0  0
   11.0274    5.8247    0.0000 C   0  0
   10.3107    6.2377    0.0000 C   0  0
    9.5941    5.8247    0.0000 C   0  0
    8.8776    6.2377    0.0000 C   0  0
    8.1609    5.8247    0.0000 C   0  0
    7.4444    6.2377    0.0000 C   0  0
    6.7279    5.8247    0.0000 C   0  0
    6.0112    6.2377    0.0000 C   0  0
   15.7489    7.3196    0.0000 C   0  0
   15.0322    6.9106    0.0000 C   0  0
   14.3157    7.3196    0.0000 C   0  0
   13.5992    6.9106    0.0000 C   0  0
   12.8825    7.3196    0.0000 C   0  0
   12.1659    6.9106    0.0000 C   0  0
   11.4492    7.3196    0.0000 C   0  0
   10.7328    6.9106    0.0000 C   0  0
   10.0162    7.3196    0.0000 C   0  0
    9.2995    6.9106    0.0000 C   0  0
    8.5830    7.3196    0.0000 C   0  0
    7.8664    6.9106    0.0000 C   0  0
    7.1498    7.3196    0.0000 C   0  0
    6.4333    6.9106    0.0000 C   0  0
    5.7166    7.3196    0.0000 C   0  0
    5.0000    6.9106    0.0000 C   0  0
   14.3157    8.1443    0.0000 C   0  0
    5.7166    8.1443    0.0000 C   0  0
    8.5830    8.1443    0.0000 C   0  0
   11.4492    8.1443    0.0000 C   0  0
    6.7279    5.0000    0.0000 C   0  0
    9.5941    5.0000    0.0000 C   0  0
   12.4605    5.0000    0.0000 C   0  0
   15.3268    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 35 49  1  0
 47 50  1  0
 43 51  1  0
 39 52  1  0
 31 53  1  0
 27 54  1  0
 23 55  1  0
 19 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040095

> <Synonyms>
LMGP01040095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040095

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
26320

> <Molecular_Formula>
C48H84NO6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.603626

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   17.8878    6.9100    0.0000 C   0  0  1  0  0  0
   17.1769    7.3192    0.0000 C   0  0
   16.4658    6.9100    0.0000 O   0  0
   17.4769    6.1991    0.0000 O   0  0
   18.5989    7.3205    0.0000 C   0  0
   19.3100    6.9100    0.0000 O   0  0
   21.0702    6.8929    0.0000 O   0  0
   21.7812    6.4823    0.0000 C   0  0
   22.4924    6.8929    0.0000 C   0  0
   23.2035    6.4823    0.0000 N   0  3
   23.9145    6.8929    0.0000 C   0  0
   23.2035    5.6612    0.0000 C   0  0
   23.9145    6.0719    0.0000 C   0  0
   20.3217    7.1976    0.0000 P   0  0
   19.9595    6.5698    0.0000 O   0  5
   20.3217    7.9464    0.0000 O   0  0
   16.7602    5.8246    0.0000 C   0  0
   16.0436    6.2376    0.0000 C   0  0
   15.3270    5.8246    0.0000 C   0  0
   14.6104    6.2376    0.0000 C   0  0
   13.8937    5.8246    0.0000 C   0  0
   13.1772    6.2376    0.0000 C   0  0
   12.4606    5.8246    0.0000 C   0  0
   11.7440    6.2376    0.0000 C   0  0
   11.0274    5.8246    0.0000 C   0  0
   10.3107    6.2376    0.0000 C   0  0
    9.5942    5.8246    0.0000 C   0  0
    8.8776    6.2376    0.0000 C   0  0
    8.1610    5.8246    0.0000 C   0  0
    7.4444    6.2376    0.0000 C   0  0
    6.7278    5.8246    0.0000 C   0  0
    6.0112    6.2376    0.0000 C   0  0
   15.7490    7.3196    0.0000 C   0  0
   15.0323    6.9105    0.0000 C   0  0
   14.3158    7.3196    0.0000 C   0  0
   13.5992    6.9105    0.0000 C   0  0
   12.8826    7.3196    0.0000 C   0  0
   12.1660    6.9105    0.0000 C   0  0
   11.4493    7.3196    0.0000 C   0  0
   10.7328    6.9105    0.0000 C   0  0
   10.0162    7.3196    0.0000 C   0  0
    9.2996    6.9105    0.0000 C   0  0
    8.5830    7.3196    0.0000 C   0  0
    7.8665    6.9105    0.0000 C   0  0
    7.1498    7.3196    0.0000 C   0  0
    6.4332    6.9105    0.0000 C   0  0
    5.7166    7.3196    0.0000 C   0  0
    5.0000    6.9105    0.0000 C   0  0
   14.3158    8.1442    0.0000 C   0  0
    5.7166    8.1442    0.0000 C   0  0
    8.5830    8.1442    0.0000 C   0  0
   11.4493    8.1442    0.0000 C   0  0
    6.7280    5.0000    0.0000 C   0  0
    9.5942    5.0000    0.0000 C   0  0
   12.4606    5.0000    0.0000 C   0  0
   15.3270    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 35 49  1  0
 47 50  1  0
 43 51  1  0
 39 52  1  0
 31 53  1  0
 27 54  1  0
 23 55  1  0
 19 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040096

> <Synonyms>
LMGP01040096

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040096

> <Canonical_Smiles>
CC(C)CCCC(C)CCC\C(=C\CC\C(=C\COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC\C=C(/C)\CC\C=C(/C)\CCCC(C)CCCC(C)C)\C)\C

> <MMDid>
26321

> <Molecular_Formula>
C48H92NO6P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.666226

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   17.8878    6.9100    0.0000 C   0  0  1  0  0  0
   17.1769    7.3192    0.0000 C   0  0
   16.4658    6.9100    0.0000 O   0  0
   17.4769    6.1991    0.0000 O   0  0
   18.5989    7.3205    0.0000 C   0  0
   19.3100    6.9100    0.0000 O   0  0
   21.0702    6.8929    0.0000 O   0  0
   21.7812    6.4823    0.0000 C   0  0
   22.4924    6.8929    0.0000 C   0  0
   23.2035    6.4823    0.0000 N   0  3
   23.9145    6.8929    0.0000 C   0  0
   23.2035    5.6612    0.0000 C   0  0
   23.9145    6.0719    0.0000 C   0  0
   20.3217    7.1976    0.0000 P   0  0
   19.9595    6.5698    0.0000 O   0  5
   20.3217    7.9464    0.0000 O   0  0
   16.7602    5.8246    0.0000 C   0  0
   16.0436    6.2376    0.0000 C   0  0
   15.3270    5.8246    0.0000 C   0  0
   14.6104    6.2376    0.0000 C   0  0
   13.8937    5.8246    0.0000 C   0  0
   13.1772    6.2376    0.0000 C   0  0
   12.4606    5.8246    0.0000 C   0  0
   11.7440    6.2376    0.0000 C   0  0
   11.0274    5.8246    0.0000 C   0  0
   10.3107    6.2376    0.0000 C   0  0
    9.5942    5.8246    0.0000 C   0  0
    8.8776    6.2376    0.0000 C   0  0
    8.1610    5.8246    0.0000 C   0  0
    7.4444    6.2376    0.0000 C   0  0
    6.7278    5.8246    0.0000 C   0  0
    6.0112    6.2376    0.0000 C   0  0
   15.7490    7.3196    0.0000 C   0  0
   15.0323    6.9105    0.0000 C   0  0
   14.3158    7.3196    0.0000 C   0  0
   13.5992    6.9105    0.0000 C   0  0
   12.8826    7.3196    0.0000 C   0  0
   12.1660    6.9105    0.0000 C   0  0
   11.4493    7.3196    0.0000 C   0  0
   10.7328    6.9105    0.0000 C   0  0
   10.0162    7.3196    0.0000 C   0  0
    9.2996    6.9105    0.0000 C   0  0
    8.5830    7.3196    0.0000 C   0  0
    7.8665    6.9105    0.0000 C   0  0
    7.1498    7.3196    0.0000 C   0  0
    6.4332    6.9105    0.0000 C   0  0
    5.7166    7.3196    0.0000 C   0  0
    5.0000    6.9105    0.0000 C   0  0
   14.3158    8.1442    0.0000 C   0  0
    5.7166    8.1442    0.0000 C   0  0
    8.5830    8.1442    0.0000 C   0  0
   11.4493    8.1442    0.0000 C   0  0
    6.7280    5.0000    0.0000 C   0  0
    9.5942    5.0000    0.0000 C   0  0
   12.4606    5.0000    0.0000 C   0  0
   15.3270    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 35 49  1  0
 47 50  1  0
 43 51  1  0
 39 52  1  0
 31 53  1  0
 27 54  1  0
 23 55  1  0
 19 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040097

> <Synonyms>
LMGP01040097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040097

> <Canonical_Smiles>
CC(C)CCC\C(=C\CC\C(=C\CC\C(=C\COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCCC(C)C)\C)\C)\C

> <MMDid>
26322

> <Molecular_Formula>
C48H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.634926

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   17.8878    6.9100    0.0000 C   0  0  1  0  0  0
   17.1769    7.3192    0.0000 C   0  0
   16.4658    6.9100    0.0000 O   0  0
   17.4769    6.1991    0.0000 O   0  0
   18.5989    7.3205    0.0000 C   0  0
   19.3100    6.9100    0.0000 O   0  0
   21.0702    6.8929    0.0000 O   0  0
   21.7812    6.4823    0.0000 C   0  0
   22.4924    6.8929    0.0000 C   0  0
   23.2035    6.4823    0.0000 N   0  3
   23.9145    6.8929    0.0000 C   0  0
   23.2035    5.6612    0.0000 C   0  0
   23.9145    6.0719    0.0000 C   0  0
   20.3217    7.1976    0.0000 P   0  0
   19.9595    6.5698    0.0000 O   0  5
   20.3217    7.9464    0.0000 O   0  0
   16.7602    5.8246    0.0000 C   0  0
   16.0436    6.2376    0.0000 C   0  0
   15.3270    5.8246    0.0000 C   0  0
   14.6104    6.2376    0.0000 C   0  0
   13.8937    5.8246    0.0000 C   0  0
   13.1772    6.2376    0.0000 C   0  0
   12.4606    5.8246    0.0000 C   0  0
   11.7440    6.2376    0.0000 C   0  0
   11.0274    5.8246    0.0000 C   0  0
   10.3107    6.2376    0.0000 C   0  0
    9.5942    5.8246    0.0000 C   0  0
    8.8776    6.2376    0.0000 C   0  0
    8.1610    5.8246    0.0000 C   0  0
    7.4444    6.2376    0.0000 C   0  0
    6.7278    5.8246    0.0000 C   0  0
    6.0112    6.2376    0.0000 C   0  0
   15.7490    7.3196    0.0000 C   0  0
   15.0323    6.9105    0.0000 C   0  0
   14.3158    7.3196    0.0000 C   0  0
   13.5992    6.9105    0.0000 C   0  0
   12.8826    7.3196    0.0000 C   0  0
   12.1660    6.9105    0.0000 C   0  0
   11.4493    7.3196    0.0000 C   0  0
   10.7328    6.9105    0.0000 C   0  0
   10.0162    7.3196    0.0000 C   0  0
    9.2996    6.9105    0.0000 C   0  0
    8.5830    7.3196    0.0000 C   0  0
    7.8665    6.9105    0.0000 C   0  0
    7.1498    7.3196    0.0000 C   0  0
    6.4332    6.9105    0.0000 C   0  0
    5.7166    7.3196    0.0000 C   0  0
    5.0000    6.9105    0.0000 C   0  0
   14.3158    8.1442    0.0000 C   0  0
    5.7166    8.1442    0.0000 C   0  0
    8.5830    8.1442    0.0000 C   0  0
   11.4493    8.1442    0.0000 C   0  0
    6.7280    5.0000    0.0000 C   0  0
    9.5942    5.0000    0.0000 C   0  0
   12.4606    5.0000    0.0000 C   0  0
   15.3270    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 35 49  1  0
 47 50  1  0
 43 51  1  0
 39 52  1  0
 31 53  1  0
 27 54  1  0
 23 55  1  0
 19 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040098

> <Synonyms>
LMGP01040098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040098

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)\C

> <MMDid>
26323

> <Molecular_Formula>
C48H96NO6P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.697526

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   17.8878    6.9100    0.0000 C   0  0  1  0  0  0
   17.1769    7.3192    0.0000 C   0  0
   16.4658    6.9100    0.0000 O   0  0
   17.4769    6.1991    0.0000 O   0  0
   18.5989    7.3205    0.0000 C   0  0
   19.3100    6.9100    0.0000 O   0  0
   21.0702    6.8929    0.0000 O   0  0
   21.7812    6.4823    0.0000 C   0  0
   22.4924    6.8929    0.0000 C   0  0
   23.2035    6.4823    0.0000 N   0  3
   23.9145    6.8929    0.0000 C   0  0
   23.2035    5.6612    0.0000 C   0  0
   23.9145    6.0719    0.0000 C   0  0
   20.3217    7.1976    0.0000 P   0  0
   19.9595    6.5698    0.0000 O   0  5
   20.3217    7.9464    0.0000 O   0  0
   16.7602    5.8246    0.0000 C   0  0
   16.0436    6.2376    0.0000 C   0  0
   15.3270    5.8246    0.0000 C   0  0
   14.6104    6.2376    0.0000 C   0  0
   13.8937    5.8246    0.0000 C   0  0
   13.1772    6.2376    0.0000 C   0  0
   12.4606    5.8246    0.0000 C   0  0
   11.7440    6.2376    0.0000 C   0  0
   11.0274    5.8246    0.0000 C   0  0
   10.3107    6.2376    0.0000 C   0  0
    9.5942    5.8246    0.0000 C   0  0
    8.8776    6.2376    0.0000 C   0  0
    8.1610    5.8246    0.0000 C   0  0
    7.4444    6.2376    0.0000 C   0  0
    6.7278    5.8246    0.0000 C   0  0
    6.0112    6.2376    0.0000 C   0  0
   15.7490    7.3196    0.0000 C   0  0
   15.0323    6.9105    0.0000 C   0  0
   14.3158    7.3196    0.0000 C   0  0
   13.5992    6.9105    0.0000 C   0  0
   12.8826    7.3196    0.0000 C   0  0
   12.1660    6.9105    0.0000 C   0  0
   11.4493    7.3196    0.0000 C   0  0
   10.7328    6.9105    0.0000 C   0  0
   10.0162    7.3196    0.0000 C   0  0
    9.2996    6.9105    0.0000 C   0  0
    8.5830    7.3196    0.0000 C   0  0
    7.8665    6.9105    0.0000 C   0  0
    7.1498    7.3196    0.0000 C   0  0
    6.4332    6.9105    0.0000 C   0  0
    5.7166    7.3196    0.0000 C   0  0
    5.0000    6.9105    0.0000 C   0  0
   14.3158    8.1442    0.0000 C   0  0
    5.7166    8.1442    0.0000 C   0  0
    8.5830    8.1442    0.0000 C   0  0
   11.4493    8.1442    0.0000 C   0  0
    6.7280    5.0000    0.0000 C   0  0
    9.5942    5.0000    0.0000 C   0  0
   12.4606    5.0000    0.0000 C   0  0
   15.3270    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 35 49  1  0
 47 50  1  0
 43 51  1  0
 39 52  1  0
 31 53  1  0
 27 54  1  0
 23 55  1  0
 19 56  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01040099

> <Synonyms>
LMGP01040099

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01040099

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
26324

> <Molecular_Formula>
C48H100NO6P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.728826

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   15.7340    6.2497    0.0000 C   0  0  1  0  0  0
   15.0225    6.6592    0.0000 C   0  0
   14.3109    6.2497    0.0000 O   0  0
   13.5995    6.6592    0.0000 C   0  0
   13.5995    7.4816    0.0000 O   0  0
   15.3227    5.5382    0.0000 O   0  0
   12.8881    6.2497    0.0000 C   0  0
   16.4456    6.6605    0.0000 C   0  0
   17.1571    6.2497    0.0000 O   0  0
   18.9188    6.2326    0.0000 O   0  0
   19.6303    5.8217    0.0000 C   0  0
   20.3420    6.2326    0.0000 C   0  0
   21.0535    5.8217    0.0000 N   0  3
   21.7652    6.2326    0.0000 C   0  0
   21.0535    5.0000    0.0000 C   0  0
   21.7652    5.4109    0.0000 C   0  0
   18.1697    6.5375    0.0000 P   0  0
   17.8072    5.9093    0.0000 O   0  5
   18.1697    7.2867    0.0000 O   0  0
   12.1713    6.6605    0.0000 C   0  0
   11.4542    6.2497    0.0000 C   0  0
   10.7371    6.6605    0.0000 C   0  0
   10.0200    6.2497    0.0000 C   0  0
    9.3028    6.6605    0.0000 C   0  0
    8.5856    6.2497    0.0000 C   0  0
    7.8685    6.6605    0.0000 C   0  0
    7.1514    6.2497    0.0000 C   0  0
    6.4342    6.6605    0.0000 C   0  0
    5.7171    6.2497    0.0000 C   0  0
    5.0000    6.6605    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050001

> <Synonyms>
LMGP01050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050001

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26325

> <Molecular_Formula>
C21H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.285541

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   18.6526    6.2543    0.0000 C   0  0  1  0  0  0
   17.9385    6.6654    0.0000 C   0  0
   17.2242    6.2543    0.0000 O   0  0
   16.5103    6.6654    0.0000 C   0  0
   16.5103    7.4908    0.0000 O   0  0
   18.2398    5.5402    0.0000 O   0  0
   15.7963    6.2543    0.0000 C   0  0
   19.3669    6.6667    0.0000 C   0  0
   20.0811    6.2543    0.0000 O   0  0
   21.8491    6.2371    0.0000 O   0  0
   22.5633    5.8247    0.0000 C   0  0
   23.2776    6.2371    0.0000 C   0  0
   23.9918    5.8247    0.0000 N   0  3
   24.7060    6.2371    0.0000 C   0  0
   23.9918    5.0000    0.0000 C   0  0
   24.7060    5.4124    0.0000 C   0  0
   21.0972    6.5432    0.0000 P   0  0
   20.7335    5.9126    0.0000 O   0  5
   21.0972    7.2952    0.0000 O   0  0
   15.0769    6.6667    0.0000 C   0  0
   14.3571    6.2543    0.0000 C   0  0
   13.6373    6.6667    0.0000 C   0  0
   12.9176    6.2543    0.0000 C   0  0
   12.1978    6.6667    0.0000 C   0  0
   11.4780    6.2543    0.0000 C   0  0
   10.7582    6.6667    0.0000 C   0  0
   10.0384    6.6667    0.0000 C   0  0
    9.3187    6.2543    0.0000 C   0  0
    8.5989    6.6667    0.0000 C   0  0
    7.8791    6.2543    0.0000 C   0  0
    7.1593    6.6667    0.0000 C   0  0
    6.4396    6.2543    0.0000 C   0  0
    5.7198    6.6667    0.0000 C   0  0
    5.0000    6.2543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050002

> <Synonyms>
LMGP01050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050002

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26326

> <Molecular_Formula>
C25H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.332491

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.2745    6.1863    0.0000 C   0  0  1  0  0  0
   18.5992    6.5752    0.0000 C   0  0
   17.9236    6.1863    0.0000 O   0  0
   17.2482    6.5752    0.0000 C   0  0
   17.2482    7.3558    0.0000 O   0  0
   18.8841    5.5109    0.0000 O   0  0
   16.5729    6.1863    0.0000 C   0  0
   19.9502    6.5764    0.0000 C   0  0
   20.6256    6.1863    0.0000 O   0  0
   22.2979    6.1701    0.0000 O   0  0
   22.9734    5.7800    0.0000 C   0  0
   23.6489    6.1701    0.0000 C   0  0
   24.3245    5.7800    0.0000 N   0  3
   25.0000    6.1701    0.0000 C   0  0
   24.3245    5.0000    0.0000 C   0  0
   25.0000    5.3901    0.0000 C   0  0
   21.5868    6.4596    0.0000 P   0  0
   21.2427    5.8631    0.0000 O   0  5
   21.5868    7.1708    0.0000 O   0  0
   15.8924    6.5764    0.0000 C   0  0
   15.2117    6.1863    0.0000 C   0  0
   14.5309    6.5764    0.0000 C   0  0
   13.8502    6.1863    0.0000 C   0  0
   13.1693    6.5764    0.0000 C   0  0
   12.4886    6.1863    0.0000 C   0  0
   11.8078    6.5764    0.0000 C   0  0
   11.1270    6.1863    0.0000 C   0  0
   10.4462    6.1863    0.0000 C   0  0
    9.7654    6.5764    0.0000 C   0  0
    9.0847    6.1863    0.0000 C   0  0
    8.4038    6.1863    0.0000 C   0  0
    7.7231    6.5764    0.0000 C   0  0
    7.0423    6.1863    0.0000 C   0  0
    6.3616    6.1863    0.0000 C   0  0
    5.6807    6.5764    0.0000 C   0  0
    5.0000    6.1863    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050003

> <Synonyms>
LMGP01050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050003

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26327

> <Molecular_Formula>
C27H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.332491

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.6395    6.1107    0.0000 C   0  0  1  0  0  0
   19.0071    6.4748    0.0000 C   0  0
   18.3746    6.1107    0.0000 O   0  0
   17.7424    6.4748    0.0000 C   0  0
   17.7424    7.2057    0.0000 O   0  0
   19.2740    5.4783    0.0000 O   0  0
   17.1100    6.1107    0.0000 C   0  0
   20.2720    6.4759    0.0000 C   0  0
   20.9044    6.1107    0.0000 O   0  0
   22.4701    6.0955    0.0000 O   0  0
   23.1025    5.7303    0.0000 C   0  0
   23.7351    6.0955    0.0000 C   0  0
   24.3674    5.7303    0.0000 N   0  3
   25.0000    6.0955    0.0000 C   0  0
   24.3674    5.0000    0.0000 C   0  0
   25.0000    5.3652    0.0000 C   0  0
   21.8043    6.3666    0.0000 P   0  0
   21.4821    5.8081    0.0000 O   0  5
   21.8043    7.0324    0.0000 O   0  0
   16.4730    6.4759    0.0000 C   0  0
   15.8356    6.1107    0.0000 C   0  0
   15.1982    6.4759    0.0000 C   0  0
   14.5608    6.1107    0.0000 C   0  0
   13.9235    6.1107    0.0000 C   0  0
   13.2860    6.4759    0.0000 C   0  0
   12.6487    6.1107    0.0000 C   0  0
   12.0113    6.1107    0.0000 C   0  0
   11.3739    6.4759    0.0000 C   0  0
   10.7365    6.1107    0.0000 C   0  0
   10.0991    6.1107    0.0000 C   0  0
    9.4617    6.4759    0.0000 C   0  0
    8.8243    6.1107    0.0000 C   0  0
    8.1870    6.1107    0.0000 C   0  0
    7.5495    6.4759    0.0000 C   0  0
    6.9122    6.1107    0.0000 C   0  0
    6.2748    6.4759    0.0000 C   0  0
    5.6374    6.1107    0.0000 C   0  0
    5.0000    6.4759    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050004

> <Synonyms>
LMGP01050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050004

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26328

> <Molecular_Formula>
C29H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.348141

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   13.5848    6.2500    0.0000 C   0  0  1  0  0  0
   12.8732    6.6597    0.0000 C   0  0
   12.1613    6.2500    0.0000 O   0  0
   11.4499    6.6597    0.0000 C   0  0
   11.4499    7.4824    0.0000 O   0  0
   13.1734    5.5384    0.0000 O   0  0
   10.7382    6.2500    0.0000 C   0  0
   14.2967    6.6610    0.0000 C   0  0
   15.0084    6.2500    0.0000 O   0  0
   16.7704    6.2329    0.0000 O   0  0
   17.4822    5.8219    0.0000 C   0  0
   18.1940    6.2329    0.0000 C   0  0
   18.9058    5.8219    0.0000 N   0  3
   19.6176    6.2329    0.0000 C   0  0
   18.9058    5.0000    0.0000 C   0  0
   19.6176    5.4110    0.0000 C   0  0
   16.0211    6.5380    0.0000 P   0  0
   15.6586    5.9095    0.0000 O   0  5
   16.0211    7.2874    0.0000 O   0  0
   10.0213    6.6607    0.0000 C   0  0
    9.3040    6.2502    0.0000 C   0  0
    8.5866    6.6607    0.0000 C   0  0
    7.8693    6.2502    0.0000 C   0  0
    7.1520    6.6607    0.0000 C   0  0
    6.4347    6.2502    0.0000 C   0  0
    5.7173    6.6607    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050005

> <Synonyms>
LMGP01050005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050005

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26329

> <Molecular_Formula>
C18H38NO7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.238591

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   13.5848    6.2500    0.0000 C   0  0
   12.8732    6.6597    0.0000 C   0  0
   12.1613    6.2500    0.0000 O   0  0
   11.4499    6.6597    0.0000 C   0  0
   11.4499    7.4824    0.0000 O   0  0
   13.1734    5.5384    0.0000 O   0  0
   10.7382    6.2500    0.0000 C   0  0
   14.2967    6.6610    0.0000 C   0  0
   15.0084    6.2500    0.0000 O   0  0
   16.7704    6.2329    0.0000 O   0  0
   17.4822    5.8219    0.0000 C   0  0
   18.1940    6.2329    0.0000 C   0  0
   18.9058    5.8219    0.0000 N   0  3
   19.6176    6.2329    0.0000 C   0  0
   18.9058    5.0000    0.0000 C   0  0
   19.6176    5.4110    0.0000 C   0  0
   16.0211    6.5380    0.0000 P   0  0
   15.6586    5.9095    0.0000 O   0  5
   16.0211    7.2874    0.0000 O   0  0
   10.0213    6.6607    0.0000 C   0  0
    9.3040    6.2502    0.0000 C   0  0
    8.5866    6.6607    0.0000 C   0  0
    7.8693    6.2502    0.0000 C   0  0
    7.1520    6.6607    0.0000 C   0  0
    6.4347    6.2502    0.0000 C   0  0
    5.7173    6.6607    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050006

> <Synonyms>
LMGP01050006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050006

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26330

> <Molecular_Formula>
C18H38NO7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.238591

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   14.3019    6.2500    0.0000 C   0  0  1  0  0  0
   13.5902    6.6596    0.0000 C   0  0
   12.8783    6.2500    0.0000 O   0  0
   12.1668    6.6596    0.0000 C   0  0
   12.1668    7.4822    0.0000 O   0  0
   13.8905    5.5384    0.0000 O   0  0
   11.4552    6.2500    0.0000 C   0  0
   15.0137    6.6609    0.0000 C   0  0
   15.7254    6.2500    0.0000 O   0  0
   17.4873    6.2328    0.0000 O   0  0
   18.1990    5.8219    0.0000 C   0  0
   18.9109    6.2328    0.0000 C   0  0
   19.6226    5.8219    0.0000 N   0  3
   20.3344    6.2328    0.0000 C   0  0
   19.6226    5.0000    0.0000 C   0  0
   20.3344    5.4109    0.0000 C   0  0
   16.7380    6.5379    0.0000 P   0  0
   16.3755    5.9095    0.0000 O   0  5
   16.7380    7.2872    0.0000 O   0  0
   10.7384    6.6606    0.0000 C   0  0
   10.0211    6.2502    0.0000 C   0  0
    9.3038    6.6606    0.0000 C   0  0
    8.5865    6.2502    0.0000 C   0  0
    7.8692    6.6606    0.0000 C   0  0
    7.1518    6.2502    0.0000 C   0  0
    6.4346    6.6606    0.0000 C   0  0
    5.7173    6.2502    0.0000 C   0  0
    5.0000    6.6606    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050007

> <Synonyms>
LMGP01050007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050007

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26331

> <Molecular_Formula>
C19H40NO7P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.254241

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   14.3019    6.2500    0.0000 C   0  0
   13.5902    6.6596    0.0000 C   0  0
   12.8783    6.2500    0.0000 O   0  0
   12.1668    6.6596    0.0000 C   0  0
   12.1668    7.4822    0.0000 O   0  0
   13.8905    5.5384    0.0000 O   0  0
   11.4552    6.2500    0.0000 C   0  0
   15.0137    6.6609    0.0000 C   0  0
   15.7254    6.2500    0.0000 O   0  0
   17.4873    6.2328    0.0000 O   0  0
   18.1990    5.8219    0.0000 C   0  0
   18.9109    6.2328    0.0000 C   0  0
   19.6226    5.8219    0.0000 N   0  3
   20.3344    6.2328    0.0000 C   0  0
   19.6226    5.0000    0.0000 C   0  0
   20.3344    5.4109    0.0000 C   0  0
   16.7380    6.5379    0.0000 P   0  0
   16.3755    5.9095    0.0000 O   0  5
   16.7380    7.2872    0.0000 O   0  0
   10.7384    6.6606    0.0000 C   0  0
   10.0211    6.2502    0.0000 C   0  0
    9.3038    6.6606    0.0000 C   0  0
    8.5865    6.2502    0.0000 C   0  0
    7.8692    6.6606    0.0000 C   0  0
    7.1518    6.2502    0.0000 C   0  0
    6.4346    6.6606    0.0000 C   0  0
    5.7173    6.2502    0.0000 C   0  0
    5.0000    6.6606    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050008

> <Synonyms>
LMGP01050008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050008

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26332

> <Molecular_Formula>
C19H40NO7P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.254241

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   15.0183    6.2499    0.0000 C   0  0  1  0  0  0
   14.3068    6.6595    0.0000 C   0  0
   13.5950    6.2499    0.0000 O   0  0
   12.8836    6.6595    0.0000 C   0  0
   12.8836    7.4820    0.0000 O   0  0
   14.6070    5.5383    0.0000 O   0  0
   12.1720    6.2499    0.0000 C   0  0
   15.7301    6.6608    0.0000 C   0  0
   16.4418    6.2499    0.0000 O   0  0
   18.2036    6.2328    0.0000 O   0  0
   18.9152    5.8218    0.0000 C   0  0
   19.6270    6.2328    0.0000 C   0  0
   20.3387    5.8218    0.0000 N   0  3
   21.0504    6.2328    0.0000 C   0  0
   20.3387    5.0000    0.0000 C   0  0
   21.0504    5.4109    0.0000 C   0  0
   17.4544    6.5378    0.0000 P   0  0
   17.0919    5.9094    0.0000 O   0  5
   17.4544    7.2871    0.0000 O   0  0
   11.4552    6.6605    0.0000 C   0  0
   10.7379    6.2501    0.0000 C   0  0
   10.0207    6.6605    0.0000 C   0  0
    9.3034    6.2501    0.0000 C   0  0
    8.5862    6.6605    0.0000 C   0  0
    7.8690    6.2501    0.0000 C   0  0
    7.1517    6.6605    0.0000 C   0  0
    6.4345    6.2501    0.0000 C   0  0
    5.7172    6.6605    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050009

> <Synonyms>
LMGP01050009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050009

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26333

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   15.0183    6.2499    0.0000 C   0  0
   14.3068    6.6595    0.0000 C   0  0
   13.5950    6.2499    0.0000 O   0  0
   12.8836    6.6595    0.0000 C   0  0
   12.8836    7.4820    0.0000 O   0  0
   14.6070    5.5383    0.0000 O   0  0
   12.1720    6.2499    0.0000 C   0  0
   15.7301    6.6608    0.0000 C   0  0
   16.4418    6.2499    0.0000 O   0  0
   18.2036    6.2328    0.0000 O   0  0
   18.9152    5.8218    0.0000 C   0  0
   19.6270    6.2328    0.0000 C   0  0
   20.3387    5.8218    0.0000 N   0  3
   21.0504    6.2328    0.0000 C   0  0
   20.3387    5.0000    0.0000 C   0  0
   21.0504    5.4109    0.0000 C   0  0
   17.4544    6.5378    0.0000 P   0  0
   17.0919    5.9094    0.0000 O   0  5
   17.4544    7.2871    0.0000 O   0  0
   11.4552    6.6605    0.0000 C   0  0
   10.7379    6.2501    0.0000 C   0  0
   10.0207    6.6605    0.0000 C   0  0
    9.3034    6.2501    0.0000 C   0  0
    8.5862    6.6605    0.0000 C   0  0
    7.8690    6.2501    0.0000 C   0  0
    7.1517    6.6605    0.0000 C   0  0
    6.4345    6.2501    0.0000 C   0  0
    5.7172    6.6605    0.0000 C   0  0
    5.0000    6.2501    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050010

> <Synonyms>
LMGP01050010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050010

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26334

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   15.7350    6.2498    0.0000 C   0  0
   15.0235    6.6594    0.0000 C   0  0
   14.3117    6.2498    0.0000 O   0  0
   13.6003    6.6594    0.0000 C   0  0
   13.6003    7.4819    0.0000 O   0  0
   15.3237    5.5383    0.0000 O   0  0
   12.8888    6.2498    0.0000 C   0  0
   16.4467    6.6607    0.0000 C   0  0
   17.1583    6.2498    0.0000 O   0  0
   18.9201    6.2327    0.0000 O   0  0
   19.6317    5.8218    0.0000 C   0  0
   20.3434    6.2327    0.0000 C   0  0
   21.0550    5.8218    0.0000 N   0  3
   21.7667    6.2327    0.0000 C   0  0
   21.0550    5.0000    0.0000 C   0  0
   21.7667    5.4109    0.0000 C   0  0
   18.1709    6.5377    0.0000 P   0  0
   17.8084    5.9093    0.0000 O   0  5
   18.1709    7.2870    0.0000 O   0  0
   12.1720    6.6604    0.0000 C   0  0
   11.4548    6.2500    0.0000 C   0  0
   10.7376    6.6604    0.0000 C   0  0
   10.0204    6.2500    0.0000 C   0  0
    9.3032    6.6604    0.0000 C   0  0
    8.5860    6.2500    0.0000 C   0  0
    7.8688    6.6604    0.0000 C   0  0
    7.1516    6.2500    0.0000 C   0  0
    6.4344    6.6604    0.0000 C   0  0
    5.7172    6.2500    0.0000 C   0  0
    5.0000    6.6604    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050011

> <Synonyms>
LMGP01050011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050011

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26335

> <Molecular_Formula>
C21H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.285541

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   16.4519    6.2498    0.0000 C   0  0
   15.7404    6.6593    0.0000 C   0  0
   15.0287    6.2498    0.0000 O   0  0
   14.3172    6.6593    0.0000 C   0  0
   14.3172    7.4819    0.0000 O   0  0
   16.0406    5.5383    0.0000 O   0  0
   13.6058    6.2498    0.0000 C   0  0
   17.1636    6.6606    0.0000 C   0  0
   17.8752    6.2498    0.0000 O   0  0
   19.6369    6.2326    0.0000 O   0  0
   20.3485    5.8217    0.0000 C   0  0
   21.0602    6.2326    0.0000 C   0  0
   21.7718    5.8217    0.0000 N   0  3
   22.4835    6.2326    0.0000 C   0  0
   21.7718    5.0000    0.0000 C   0  0
   22.4835    5.4109    0.0000 C   0  0
   18.8878    6.5376    0.0000 P   0  0
   18.5253    5.9093    0.0000 O   0  5
   18.8878    7.2870    0.0000 O   0  0
   12.8890    6.6603    0.0000 C   0  0
   12.1718    6.2500    0.0000 C   0  0
   11.4547    6.6603    0.0000 C   0  0
   10.7375    6.2500    0.0000 C   0  0
   10.0202    6.6603    0.0000 C   0  0
    9.3031    6.2500    0.0000 C   0  0
    8.5859    6.6603    0.0000 C   0  0
    7.8688    6.2500    0.0000 C   0  0
    7.1516    6.6603    0.0000 C   0  0
    6.4343    6.2500    0.0000 C   0  0
    5.7172    6.6603    0.0000 C   0  0
    5.0000    6.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050013

> <Synonyms>
LMGP01050013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050013

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26336

> <Molecular_Formula>
C22H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.301191

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   16.4519    6.2498    0.0000 C   0  0
   15.7404    6.6593    0.0000 C   0  0
   15.0287    6.2498    0.0000 O   0  0
   14.3172    6.6593    0.0000 C   0  0
   14.3172    7.4819    0.0000 O   0  0
   16.0406    5.5383    0.0000 O   0  0
   13.6058    6.2498    0.0000 C   0  0
   17.1636    6.6606    0.0000 C   0  0
   17.8752    6.2498    0.0000 O   0  0
   19.6369    6.2326    0.0000 O   0  0
   20.3485    5.8217    0.0000 C   0  0
   21.0602    6.2326    0.0000 C   0  0
   21.7718    5.8217    0.0000 N   0  3
   22.4835    6.2326    0.0000 C   0  0
   21.7718    5.0000    0.0000 C   0  0
   22.4835    5.4109    0.0000 C   0  0
   18.8878    6.5376    0.0000 P   0  0
   18.5253    5.9093    0.0000 O   0  5
   18.8878    7.2870    0.0000 O   0  0
   12.8890    6.6603    0.0000 C   0  0
   12.1718    6.2500    0.0000 C   0  0
   11.4547    6.6603    0.0000 C   0  0
   10.7375    6.2500    0.0000 C   0  0
   10.0202    6.6603    0.0000 C   0  0
    9.3031    6.2500    0.0000 C   0  0
    8.5859    6.6603    0.0000 C   0  0
    7.8688    6.2500    0.0000 C   0  0
    7.1516    6.6603    0.0000 C   0  0
    6.4343    6.2500    0.0000 C   0  0
    5.7172    6.6603    0.0000 C   0  0
    5.0000    6.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050015

> <Synonyms>
LMGP01050015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050015

> <Canonical_Smiles>
CCCCCCCCC\C=C\CCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26337

> <Molecular_Formula>
C22H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.285541

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.1681    6.2497    0.0000 C   0  0  2  0  0  0
   16.4566    6.6593    0.0000 C   0  0
   15.7450    6.2497    0.0000 O   0  0
   15.0336    6.6593    0.0000 C   0  0
   15.0336    7.4817    0.0000 O   0  0
   16.7568    5.5382    0.0000 O   0  0
   14.3222    6.2497    0.0000 C   0  0
   17.8796    6.6606    0.0000 C   0  0
   18.5912    6.2497    0.0000 O   0  0
   20.3527    6.2326    0.0000 O   0  0
   21.0643    5.8217    0.0000 C   0  0
   21.7759    6.2326    0.0000 C   0  0
   22.4875    5.8217    0.0000 N   0  3
   23.1991    6.2326    0.0000 C   0  0
   22.4875    5.0000    0.0000 C   0  0
   23.1991    5.4109    0.0000 C   0  0
   19.6036    6.5375    0.0000 P   0  0
   19.2412    5.9093    0.0000 O   0  5
   19.6036    7.2867    0.0000 O   0  0
   13.6054    6.6603    0.0000 C   0  0
   12.8883    6.2499    0.0000 C   0  0
   12.1712    6.6603    0.0000 C   0  0
   11.4541    6.2499    0.0000 C   0  0
   10.7369    6.6603    0.0000 C   0  0
   10.0198    6.2499    0.0000 C   0  0
    9.3027    6.6603    0.0000 C   0  0
    8.5856    6.2499    0.0000 C   0  0
    7.8685    6.6603    0.0000 C   0  0
    7.1514    6.2499    0.0000 C   0  0
    6.4343    6.6603    0.0000 C   0  0
    5.7171    6.2499    0.0000 C   0  0
    5.0000    6.6603    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050017

> <Synonyms>
LMGP01050017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050017

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26338

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.8844    6.2496    0.0000 C   0  0  2  0  0  0
   17.1730    6.6592    0.0000 C   0  0
   16.4614    6.2496    0.0000 O   0  0
   15.7501    6.6592    0.0000 C   0  0
   15.7501    7.4815    0.0000 O   0  0
   17.4732    5.5382    0.0000 O   0  0
   15.0387    6.2496    0.0000 C   0  0
   18.5960    6.6605    0.0000 C   0  0
   19.3076    6.2496    0.0000 O   0  0
   21.0689    6.2325    0.0000 O   0  0
   21.7804    5.8217    0.0000 C   0  0
   22.4921    6.2325    0.0000 C   0  0
   23.2036    5.8217    0.0000 N   0  3
   23.9152    6.2325    0.0000 C   0  0
   23.2036    5.0000    0.0000 C   0  0
   23.9152    5.4108    0.0000 C   0  0
   20.3199    6.5375    0.0000 P   0  0
   19.9575    5.9092    0.0000 O   0  5
   20.3199    7.2865    0.0000 O   0  0
   14.3220    6.6602    0.0000 C   0  0
   13.6050    6.2498    0.0000 C   0  0
   12.8879    6.6602    0.0000 C   0  0
   12.1708    6.2498    0.0000 C   0  0
   11.4538    6.6602    0.0000 C   0  0
   10.7367    6.2498    0.0000 C   0  0
   10.0196    6.6602    0.0000 C   0  0
    9.3025    6.2498    0.0000 C   0  0
    8.5854    6.6602    0.0000 C   0  0
    7.8683    6.2498    0.0000 C   0  0
    7.1512    6.6602    0.0000 C   0  0
    6.4342    6.2498    0.0000 C   0  0
    5.7171    6.6602    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050019

> <Synonyms>
LMGP01050019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050019

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26339

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.8844    6.2496    0.0000 C   0  0
   17.1730    6.6592    0.0000 C   0  0
   16.4614    6.2496    0.0000 O   0  0
   15.7501    6.6592    0.0000 C   0  0
   15.7501    7.4815    0.0000 O   0  0
   17.4732    5.5382    0.0000 O   0  0
   15.0387    6.2496    0.0000 C   0  0
   18.5960    6.6605    0.0000 C   0  0
   19.3076    6.2496    0.0000 O   0  0
   21.0689    6.2325    0.0000 O   0  0
   21.7804    5.8217    0.0000 C   0  0
   22.4921    6.2325    0.0000 C   0  0
   23.2036    5.8217    0.0000 N   0  3
   23.9152    6.2325    0.0000 C   0  0
   23.2036    5.0000    0.0000 C   0  0
   23.9152    5.4108    0.0000 C   0  0
   20.3199    6.5375    0.0000 P   0  0
   19.9575    5.9092    0.0000 O   0  5
   20.3199    7.2865    0.0000 O   0  0
   14.3220    6.6602    0.0000 C   0  0
   13.6050    6.2498    0.0000 C   0  0
   12.8879    6.6602    0.0000 C   0  0
   12.1708    6.2498    0.0000 C   0  0
   11.4538    6.6602    0.0000 C   0  0
   10.7367    6.2498    0.0000 C   0  0
   10.0196    6.6602    0.0000 C   0  0
    9.3025    6.2498    0.0000 C   0  0
    8.5854    6.6602    0.0000 C   0  0
    7.8683    6.2498    0.0000 C   0  0
    7.1512    6.6602    0.0000 C   0  0
    6.4342    6.2498    0.0000 C   0  0
    5.7171    6.6602    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050020

> <Synonyms>
LMGP01050020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050020

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26340

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.8844    6.2496    0.0000 C   0  0  1  0  0  0
   17.1730    6.6592    0.0000 C   0  0
   16.4614    6.2496    0.0000 O   0  0
   15.7501    6.6592    0.0000 C   0  0
   15.7501    7.4815    0.0000 O   0  0
   17.4732    5.5382    0.0000 O   0  0
   15.0387    6.2496    0.0000 C   0  0
   18.5960    6.6605    0.0000 C   0  0
   19.3076    6.2496    0.0000 O   0  0
   21.0689    6.2325    0.0000 O   0  0
   21.7804    5.8217    0.0000 C   0  0
   22.4921    6.2325    0.0000 C   0  0
   23.2036    5.8217    0.0000 N   0  3
   23.9152    6.2325    0.0000 C   0  0
   23.2036    5.0000    0.0000 C   0  0
   23.9152    5.4108    0.0000 C   0  0
   20.3199    6.5375    0.0000 P   0  0
   19.9575    5.9092    0.0000 O   0  5
   20.3199    7.2865    0.0000 O   0  0
   14.3220    6.6602    0.0000 C   0  0
   13.6050    6.2498    0.0000 C   0  0
   12.8879    6.6602    0.0000 C   0  0
   12.1708    6.2498    0.0000 C   0  0
   11.4538    6.6602    0.0000 C   0  0
   10.7367    6.2498    0.0000 C   0  0
   10.0196    6.6602    0.0000 C   0  0
    9.3025    6.2498    0.0000 C   0  0
    8.5854    6.6602    0.0000 C   0  0
    7.8683    6.2498    0.0000 C   0  0
    7.1512    6.6602    0.0000 C   0  0
    6.4342    6.2498    0.0000 C   0  0
    5.7171    6.6602    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050021

> <Synonyms>
LMGP01050021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050021

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26341

> <Molecular_Formula>
C24H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.316841

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   17.9366    6.2547    0.0000 C   0  0
   17.2223    6.6659    0.0000 C   0  0
   16.5078    6.2547    0.0000 O   0  0
   15.7936    6.6659    0.0000 C   0  0
   15.7936    7.4915    0.0000 O   0  0
   17.5237    5.5404    0.0000 O   0  0
   15.0793    6.2547    0.0000 C   0  0
   18.6510    6.6672    0.0000 C   0  0
   19.3654    6.2547    0.0000 O   0  0
   21.1340    6.2375    0.0000 O   0  0
   21.8484    5.8250    0.0000 C   0  0
   22.5627    6.2375    0.0000 C   0  0
   23.2771    5.8250    0.0000 N   0  3
   23.9916    6.2375    0.0000 C   0  0
   23.2771    5.0000    0.0000 C   0  0
   23.9916    5.4125    0.0000 C   0  0
   20.3819    6.5437    0.0000 P   0  0
   20.0180    5.9129    0.0000 O   0  5
   20.3819    7.2958    0.0000 O   0  0
   14.3598    6.6669    0.0000 C   0  0
   13.6398    6.2549    0.0000 C   0  0
   12.9198    6.6669    0.0000 C   0  0
   12.1998    6.2549    0.0000 C   0  0
   11.4798    6.6669    0.0000 C   0  0
   10.7598    6.2549    0.0000 C   0  0
   10.0399    6.6669    0.0000 C   0  0
    9.3199    6.6669    0.0000 C   0  0
    8.5999    6.2549    0.0000 C   0  0
    7.8799    6.6669    0.0000 C   0  0
    7.1599    6.2549    0.0000 C   0  0
    6.4400    6.6669    0.0000 C   0  0
    5.7200    6.2549    0.0000 C   0  0
    5.0000    6.6669    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050023

> <Synonyms>
LMGP01050023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050023

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26342

> <Molecular_Formula>
C24H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.316841

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   18.6012    6.2496    0.0000 C   0  0  1  0  0  0
   17.8898    6.6591    0.0000 C   0  0
   17.1783    6.2496    0.0000 O   0  0
   16.4670    6.6591    0.0000 C   0  0
   16.4670    7.4814    0.0000 O   0  0
   18.1900    5.5382    0.0000 O   0  0
   15.7556    6.2496    0.0000 C   0  0
   19.3128    6.6604    0.0000 C   0  0
   20.0243    6.2496    0.0000 O   0  0
   21.7857    6.2325    0.0000 O   0  0
   22.4972    5.8216    0.0000 C   0  0
   23.2088    6.2325    0.0000 C   0  0
   23.9203    5.8216    0.0000 N   0  3
   24.6320    6.2325    0.0000 C   0  0
   23.9203    5.0000    0.0000 C   0  0
   24.6320    5.4108    0.0000 C   0  0
   21.0367    6.5374    0.0000 P   0  0
   20.6742    5.9092    0.0000 O   0  5
   21.0367    7.2865    0.0000 O   0  0
   15.0389    6.6601    0.0000 C   0  0
   14.3218    6.2498    0.0000 C   0  0
   13.6048    6.6601    0.0000 C   0  0
   12.8877    6.2498    0.0000 C   0  0
   12.1707    6.6601    0.0000 C   0  0
   11.4536    6.2498    0.0000 C   0  0
   10.7365    6.6601    0.0000 C   0  0
   10.0195    6.2498    0.0000 C   0  0
    9.3024    6.6601    0.0000 C   0  0
    8.5853    6.2498    0.0000 C   0  0
    7.8683    6.6601    0.0000 C   0  0
    7.1512    6.2498    0.0000 C   0  0
    6.4341    6.6601    0.0000 C   0  0
    5.7171    6.2498    0.0000 C   0  0
    5.0000    6.6601    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050024

> <Synonyms>
LMGP01050024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26343

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   18.6012    6.2496    0.0000 C   0  0
   17.8898    6.6591    0.0000 C   0  0
   17.1783    6.2496    0.0000 O   0  0
   16.4670    6.6591    0.0000 C   0  0
   16.4670    7.4814    0.0000 O   0  0
   18.1900    5.5382    0.0000 O   0  0
   15.7556    6.2496    0.0000 C   0  0
   19.3128    6.6604    0.0000 C   0  0
   20.0243    6.2496    0.0000 O   0  0
   21.7857    6.2325    0.0000 O   0  0
   22.4972    5.8216    0.0000 C   0  0
   23.2088    6.2325    0.0000 C   0  0
   23.9203    5.8216    0.0000 N   0  3
   24.6320    6.2325    0.0000 C   0  0
   23.9203    5.0000    0.0000 C   0  0
   24.6320    5.4108    0.0000 C   0  0
   21.0367    6.5374    0.0000 P   0  0
   20.6742    5.9092    0.0000 O   0  5
   21.0367    7.2865    0.0000 O   0  0
   15.0389    6.6601    0.0000 C   0  0
   14.3218    6.2498    0.0000 C   0  0
   13.6048    6.6601    0.0000 C   0  0
   12.8877    6.2498    0.0000 C   0  0
   12.1707    6.6601    0.0000 C   0  0
   11.4536    6.2498    0.0000 C   0  0
   10.7365    6.6601    0.0000 C   0  0
   10.0195    6.2498    0.0000 C   0  0
    9.3024    6.6601    0.0000 C   0  0
    8.5853    6.2498    0.0000 C   0  0
    7.8683    6.6601    0.0000 C   0  0
    7.1512    6.2498    0.0000 C   0  0
    6.4341    6.6601    0.0000 C   0  0
    5.7171    6.2498    0.0000 C   0  0
    5.0000    6.6601    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050025

> <Synonyms>
LMGP01050025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26344

> <Molecular_Formula>
C25H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0  2  0  0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050027

> <Synonyms>
LMGP01050027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26345

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050028

> <Synonyms>
LMGP01050028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26346

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0  1  0  0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.2284    0.0000 C   0  0
   12.0477    6.6316    0.0000 C   0  0
   11.3429    6.2284    0.0000 C   0  0
   10.6382    6.6316    0.0000 C   0  0
    9.9334    6.2284    0.0000 C   0  0
    9.2286    6.6316    0.0000 C   0  0
    8.5238    6.2284    0.0000 C   0  0
    7.8191    6.6316    0.0000 C   0  0
    7.1143    6.2284    0.0000 C   0  0
    6.4095    6.6316    0.0000 C   0  0
    5.7048    6.2284    0.0000 C   0  0
    5.0000    6.6316    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050029

> <Synonyms>
LMGP01050029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050029

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26347

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0  1  0  0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050030

> <Synonyms>
LMGP01050030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050030

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26348

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050031

> <Synonyms>
LMGP01050031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050031

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26349

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.6316    0.0000 C   0  0
    9.9334    6.2284    0.0000 C   0  0
    9.2286    6.6316    0.0000 C   0  0
    8.5238    6.2284    0.0000 C   0  0
    7.8191    6.6316    0.0000 C   0  0
    7.1143    6.2284    0.0000 C   0  0
    6.4095    6.6316    0.0000 C   0  0
    5.7048    6.2284    0.0000 C   0  0
    5.0000    6.6316    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050033

> <Synonyms>
LMGP01050033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050033

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26350

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0  1  0  0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050034

> <Synonyms>
LMGP01050034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050034

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C=C\C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26351

> <Molecular_Formula>
C26H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.332491

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.6316    0.0000 C   0  0
    9.9334    6.2284    0.0000 C   0  0
    9.2286    6.6316    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050036

> <Synonyms>
LMGP01050036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050036

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26352

> <Molecular_Formula>
C26H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.332491

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.2284    0.0000 C   0  0
   12.0477    6.6316    0.0000 C   0  0
   11.3429    6.2284    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.2284    0.0000 C   0  0
    7.8191    6.6316    0.0000 C   0  0
    7.1143    6.2284    0.0000 C   0  0
    6.4095    6.6316    0.0000 C   0  0
    5.7048    6.2284    0.0000 C   0  0
    5.0000    6.6316    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050037

> <Synonyms>
LMGP01050037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050037

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26353

> <Molecular_Formula>
C26H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.316841

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.6316    0.0000 C   0  0
    9.9334    6.2284    0.0000 C   0  0
    9.2286    6.6316    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.6316    0.0000 C   0  0
    5.7048    6.2284    0.0000 C   0  0
    5.0000    6.6316    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050039

> <Synonyms>
LMGP01050039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050039

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26354

> <Molecular_Formula>
C26H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.316841

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0  1  0  0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6319    0.0000 C   0  0
   20.4715    6.2282    0.0000 O   0  0
   22.2027    6.2113    0.0000 O   0  0
   22.9019    5.8075    0.0000 C   0  0
   23.6013    6.2113    0.0000 C   0  0
   24.3006    5.8075    0.0000 N   0  3
   25.0000    6.2113    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4665    6.5110    0.0000 P   0  0
   21.1103    5.8936    0.0000 O   0  5
   21.4665    7.2473    0.0000 O   0  0
   15.5715    6.6316    0.0000 C   0  0
   14.8668    6.2284    0.0000 C   0  0
   14.1620    6.6316    0.0000 C   0  0
   13.4572    6.2284    0.0000 C   0  0
   12.7525    6.6316    0.0000 C   0  0
   12.0477    6.2284    0.0000 C   0  0
   11.3429    6.6316    0.0000 C   0  0
   10.6382    6.2284    0.0000 C   0  0
    9.9334    6.6316    0.0000 C   0  0
    9.2286    6.2284    0.0000 C   0  0
    8.5238    6.6316    0.0000 C   0  0
    7.8191    6.2284    0.0000 C   0  0
    7.1143    6.6316    0.0000 C   0  0
    6.4095    6.2284    0.0000 C   0  0
    5.7048    6.6316    0.0000 C   0  0
    5.0000    6.2284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050040

> <Synonyms>
LMGP01050040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050040

> <Canonical_Smiles>
CC\C=C\C=C\C=C\C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26355

> <Molecular_Formula>
C26H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.301191

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.2745    6.1864    0.0000 C   0  0  1  0  0  0
   18.5992    6.5752    0.0000 C   0  0
   17.9236    6.1864    0.0000 O   0  0
   17.2483    6.5752    0.0000 C   0  0
   17.2483    7.3559    0.0000 O   0  0
   18.8841    5.5110    0.0000 O   0  0
   16.5729    6.1864    0.0000 C   0  0
   19.9501    6.5764    0.0000 C   0  0
   20.6256    6.1864    0.0000 O   0  0
   22.2979    6.1701    0.0000 O   0  0
   22.9734    5.7801    0.0000 C   0  0
   23.6489    6.1701    0.0000 C   0  0
   24.3244    5.7801    0.0000 N   0  3
   25.0000    6.1701    0.0000 C   0  0
   24.3244    5.0000    0.0000 C   0  0
   25.0000    5.3900    0.0000 C   0  0
   21.5867    6.4596    0.0000 P   0  0
   21.2427    5.8632    0.0000 O   0  5
   21.5867    7.1708    0.0000 O   0  0
   15.8925    6.5761    0.0000 C   0  0
   15.2117    6.1865    0.0000 C   0  0
   14.5309    6.5761    0.0000 C   0  0
   13.8501    6.1865    0.0000 C   0  0
   13.1694    6.5761    0.0000 C   0  0
   12.4886    6.1865    0.0000 C   0  0
   11.8078    6.5761    0.0000 C   0  0
   11.1270    6.1865    0.0000 C   0  0
   10.4462    6.5761    0.0000 C   0  0
    9.7655    6.1865    0.0000 C   0  0
    9.0847    6.5761    0.0000 C   0  0
    8.4039    6.1865    0.0000 C   0  0
    7.7231    6.5761    0.0000 C   0  0
    7.0423    6.1865    0.0000 C   0  0
    6.3616    6.5761    0.0000 C   0  0
    5.6808    6.1865    0.0000 C   0  0
    5.0000    6.5761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050041

> <Synonyms>
LMGP01050041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26356

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.2745    6.1864    0.0000 C   0  0
   18.5992    6.5752    0.0000 C   0  0
   17.9236    6.1864    0.0000 O   0  0
   17.2483    6.5752    0.0000 C   0  0
   17.2483    7.3559    0.0000 O   0  0
   18.8841    5.5110    0.0000 O   0  0
   16.5729    6.1864    0.0000 C   0  0
   19.9501    6.5764    0.0000 C   0  0
   20.6256    6.1864    0.0000 O   0  0
   22.2979    6.1701    0.0000 O   0  0
   22.9734    5.7801    0.0000 C   0  0
   23.6489    6.1701    0.0000 C   0  0
   24.3244    5.7801    0.0000 N   0  3
   25.0000    6.1701    0.0000 C   0  0
   24.3244    5.0000    0.0000 C   0  0
   25.0000    5.3900    0.0000 C   0  0
   21.5867    6.4596    0.0000 P   0  0
   21.2427    5.8632    0.0000 O   0  5
   21.5867    7.1708    0.0000 O   0  0
   15.8925    6.5761    0.0000 C   0  0
   15.2117    6.1865    0.0000 C   0  0
   14.5309    6.5761    0.0000 C   0  0
   13.8501    6.1865    0.0000 C   0  0
   13.1694    6.5761    0.0000 C   0  0
   12.4886    6.1865    0.0000 C   0  0
   11.8078    6.5761    0.0000 C   0  0
   11.1270    6.1865    0.0000 C   0  0
   10.4462    6.5761    0.0000 C   0  0
    9.7655    6.1865    0.0000 C   0  0
    9.0847    6.5761    0.0000 C   0  0
    8.4039    6.1865    0.0000 C   0  0
    7.7231    6.5761    0.0000 C   0  0
    7.0423    6.1865    0.0000 C   0  0
    6.3616    6.5761    0.0000 C   0  0
    5.6808    6.1865    0.0000 C   0  0
    5.0000    6.5761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050042

> <Synonyms>
LMGP01050042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050042

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26357

> <Molecular_Formula>
C27H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.379441

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    7.8488    6.2510    0.0000 C   0  0  1  0  0  0
    7.1366    6.6609    0.0000 C   0  0
    6.4242    6.2510    0.0000 O   0  0
    5.7122    6.6609    0.0000 C   0  0
    5.7122    7.4842    0.0000 O   0  0
    7.4371    5.5388    0.0000 O   0  0
    5.0000    6.2510    0.0000 C   0  0
    8.5611    6.6622    0.0000 C   0  0
    9.2735    6.2510    0.0000 O   0  0
   11.0368    6.2338    0.0000 O   0  0
   11.7491    5.8225    0.0000 C   0  0
   12.4615    6.2338    0.0000 C   0  0
   13.1738    5.8225    0.0000 N   0  3
   13.8861    6.2338    0.0000 C   0  0
   13.1738    5.0000    0.0000 C   0  0
   13.8861    5.4113    0.0000 C   0  0
   10.2870    6.5391    0.0000 P   0  0
    9.9242    5.9102    0.0000 O   0  5
   10.2870    7.2891    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050043

> <Synonyms>
LMGP01050043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050043

> <Canonical_Smiles>
CC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26358

> <Molecular_Formula>
C10H22NO7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.113391

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    7.8488    6.2510    0.0000 C   0  0
    7.1366    6.6609    0.0000 C   0  0
    6.4242    6.2510    0.0000 O   0  0
    5.7122    6.6609    0.0000 C   0  0
    5.7122    7.4842    0.0000 O   0  0
    7.4371    5.5388    0.0000 O   0  0
    5.0000    6.2510    0.0000 C   0  0
    8.5611    6.6622    0.0000 C   0  0
    9.2735    6.2510    0.0000 O   0  0
   11.0368    6.2338    0.0000 O   0  0
   11.7491    5.8225    0.0000 C   0  0
   12.4615    6.2338    0.0000 C   0  0
   13.1738    5.8225    0.0000 N   0  3
   13.8861    6.2338    0.0000 C   0  0
   13.1738    5.0000    0.0000 C   0  0
   13.8861    5.4113    0.0000 C   0  0
   10.2870    6.5391    0.0000 P   0  0
    9.9242    5.9102    0.0000 O   0  5
   10.2870    7.2891    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050044

> <Synonyms>
LMGP01050044

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050044

> <Canonical_Smiles>
CC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26359

> <Molecular_Formula>
C10H22NO7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.113391

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.4630    6.1473    0.0000 C   0  0
   18.8099    6.5233    0.0000 C   0  0
   18.1565    6.1473    0.0000 O   0  0
   17.5035    6.5233    0.0000 C   0  0
   17.5035    7.2783    0.0000 O   0  0
   19.0855    5.4941    0.0000 O   0  0
   16.8503    6.1473    0.0000 C   0  0
   20.1164    6.5245    0.0000 C   0  0
   20.7696    6.1473    0.0000 O   0  0
   22.3868    6.1316    0.0000 O   0  0
   23.0401    5.7544    0.0000 C   0  0
   23.6934    6.1316    0.0000 C   0  0
   24.3467    5.7544    0.0000 N   0  3
   25.0000    6.1316    0.0000 C   0  0
   24.3467    5.0000    0.0000 C   0  0
   25.0000    5.3772    0.0000 C   0  0
   21.6991    6.4116    0.0000 P   0  0
   21.3663    5.8348    0.0000 O   0  5
   21.6991    7.0994    0.0000 O   0  0
   16.1923    6.5242    0.0000 C   0  0
   15.5339    6.1475    0.0000 C   0  0
   14.8755    6.5242    0.0000 C   0  0
   14.2172    6.1475    0.0000 C   0  0
   13.5588    6.5242    0.0000 C   0  0
   12.9004    6.1475    0.0000 C   0  0
   12.2421    6.5242    0.0000 C   0  0
   11.5837    6.1475    0.0000 C   0  0
   10.9253    6.5242    0.0000 C   0  0
   10.2670    6.1475    0.0000 C   0  0
    9.6086    6.5242    0.0000 C   0  0
    8.9502    6.1475    0.0000 C   0  0
    8.2918    6.5242    0.0000 C   0  0
    7.6335    6.1475    0.0000 C   0  0
    6.9751    6.5242    0.0000 C   0  0
    6.3167    6.1475    0.0000 C   0  0
    5.6584    6.5242    0.0000 C   0  0
    5.0000    6.1475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050046

> <Synonyms>
LMGP01050046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26360

> <Molecular_Formula>
C28H58NO7P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.395091

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.4630    6.1473    0.0000 C   0  0  1  0  0  0
   18.8099    6.5233    0.0000 C   0  0
   18.1565    6.1473    0.0000 O   0  0
   17.5035    6.5233    0.0000 C   0  0
   17.5035    7.2783    0.0000 O   0  0
   19.0855    5.4941    0.0000 O   0  0
   16.8503    6.1473    0.0000 C   0  0
   20.1164    6.5245    0.0000 C   0  0
   20.7696    6.1473    0.0000 O   0  0
   22.3868    6.1316    0.0000 O   0  0
   23.0401    5.7544    0.0000 C   0  0
   23.6934    6.1316    0.0000 C   0  0
   24.3467    5.7544    0.0000 N   0  3
   25.0000    6.1316    0.0000 C   0  0
   24.3467    5.0000    0.0000 C   0  0
   25.0000    5.3772    0.0000 C   0  0
   21.6991    6.4116    0.0000 P   0  0
   21.3663    5.8348    0.0000 O   0  5
   21.6991    7.0994    0.0000 O   0  0
   16.1923    6.5242    0.0000 C   0  0
   15.5339    6.1475    0.0000 C   0  0
   14.8755    6.5242    0.0000 C   0  0
   14.2172    6.1475    0.0000 C   0  0
   13.5588    6.5242    0.0000 C   0  0
   12.9004    6.1475    0.0000 C   0  0
   12.2421    6.5242    0.0000 C   0  0
   11.5837    6.5242    0.0000 C   0  0
   10.9253    6.1475    0.0000 C   0  0
   10.2670    6.5242    0.0000 C   0  0
    9.6086    6.1475    0.0000 C   0  0
    8.9502    6.5242    0.0000 C   0  0
    8.2918    6.1475    0.0000 C   0  0
    7.6335    6.5242    0.0000 C   0  0
    6.9751    6.1475    0.0000 C   0  0
    6.3167    6.5242    0.0000 C   0  0
    5.6584    6.1475    0.0000 C   0  0
    5.0000    6.5242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050047

> <Synonyms>
LMGP01050047

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050047

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26361

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   19.4630    6.1473    0.0000 C   0  0
   18.8099    6.5233    0.0000 C   0  0
   18.1565    6.1473    0.0000 O   0  0
   17.5035    6.5233    0.0000 C   0  0
   17.5035    7.2783    0.0000 O   0  0
   19.0855    5.4941    0.0000 O   0  0
   16.8503    6.1473    0.0000 C   0  0
   20.1164    6.5245    0.0000 C   0  0
   20.7696    6.1473    0.0000 O   0  0
   22.3868    6.1316    0.0000 O   0  0
   23.0401    5.7544    0.0000 C   0  0
   23.6934    6.1316    0.0000 C   0  0
   24.3467    5.7544    0.0000 N   0  3
   25.0000    6.1316    0.0000 C   0  0
   24.3467    5.0000    0.0000 C   0  0
   25.0000    5.3772    0.0000 C   0  0
   21.6991    6.4116    0.0000 P   0  0
   21.3663    5.8348    0.0000 O   0  5
   21.6991    7.0994    0.0000 O   0  0
   16.1923    6.5242    0.0000 C   0  0
   15.5339    6.1475    0.0000 C   0  0
   14.8755    6.5242    0.0000 C   0  0
   14.2172    6.5242    0.0000 C   0  0
   13.5588    6.1475    0.0000 C   0  0
   12.9004    6.5242    0.0000 C   0  0
   12.2421    6.5242    0.0000 C   0  0
   11.5837    6.1475    0.0000 C   0  0
   10.9253    6.5242    0.0000 C   0  0
   10.2670    6.5242    0.0000 C   0  0
    9.6086    6.1475    0.0000 C   0  0
    8.9502    6.5242    0.0000 C   0  0
    8.2918    6.5242    0.0000 C   0  0
    7.6335    6.1475    0.0000 C   0  0
    6.9751    6.5242    0.0000 C   0  0
    6.3167    6.1475    0.0000 C   0  0
    5.6584    6.5242    0.0000 C   0  0
    5.0000    6.1475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050049

> <Synonyms>
LMGP01050049

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050049

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26362

> <Molecular_Formula>
C28H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.332491

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.6395    6.1107    0.0000 C   0  0  1  0  0  0
   19.0071    6.4748    0.0000 C   0  0
   18.3746    6.1107    0.0000 O   0  0
   17.7424    6.4748    0.0000 C   0  0
   17.7424    7.2057    0.0000 O   0  0
   19.2740    5.4784    0.0000 O   0  0
   17.1100    6.1107    0.0000 C   0  0
   20.2720    6.4759    0.0000 C   0  0
   20.9044    6.1107    0.0000 O   0  0
   22.4701    6.0955    0.0000 O   0  0
   23.1025    5.7303    0.0000 C   0  0
   23.7351    6.0955    0.0000 C   0  0
   24.3675    5.7303    0.0000 N   0  3
   25.0000    6.0955    0.0000 C   0  0
   24.3675    5.0000    0.0000 C   0  0
   25.0000    5.3652    0.0000 C   0  0
   21.8043    6.3666    0.0000 P   0  0
   21.4821    5.8082    0.0000 O   0  5
   21.8043    7.0325    0.0000 O   0  0
   16.4730    6.4756    0.0000 C   0  0
   15.8356    6.1109    0.0000 C   0  0
   15.1982    6.4756    0.0000 C   0  0
   14.5608    6.1109    0.0000 C   0  0
   13.9234    6.4756    0.0000 C   0  0
   13.2860    6.1109    0.0000 C   0  0
   12.6487    6.4756    0.0000 C   0  0
   12.0113    6.1109    0.0000 C   0  0
   11.3739    6.4756    0.0000 C   0  0
   10.7365    6.1109    0.0000 C   0  0
   10.0991    6.4756    0.0000 C   0  0
    9.4617    6.1109    0.0000 C   0  0
    8.8243    6.4756    0.0000 C   0  0
    8.1869    6.1109    0.0000 C   0  0
    7.5496    6.4756    0.0000 C   0  0
    6.9122    6.1109    0.0000 C   0  0
    6.2748    6.4756    0.0000 C   0  0
    5.6374    6.1109    0.0000 C   0  0
    5.0000    6.4756    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050051

> <Synonyms>
LMGP01050051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050051

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26363

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   19.6395    6.1107    0.0000 C   0  0
   19.0071    6.4748    0.0000 C   0  0
   18.3746    6.1107    0.0000 O   0  0
   17.7424    6.4748    0.0000 C   0  0
   17.7424    7.2057    0.0000 O   0  0
   19.2740    5.4784    0.0000 O   0  0
   17.1100    6.1107    0.0000 C   0  0
   20.2720    6.4759    0.0000 C   0  0
   20.9044    6.1107    0.0000 O   0  0
   22.4701    6.0955    0.0000 O   0  0
   23.1025    5.7303    0.0000 C   0  0
   23.7351    6.0955    0.0000 C   0  0
   24.3675    5.7303    0.0000 N   0  3
   25.0000    6.0955    0.0000 C   0  0
   24.3675    5.0000    0.0000 C   0  0
   25.0000    5.3652    0.0000 C   0  0
   21.8043    6.3666    0.0000 P   0  0
   21.4821    5.8082    0.0000 O   0  5
   21.8043    7.0325    0.0000 O   0  0
   16.4730    6.4756    0.0000 C   0  0
   15.8356    6.1109    0.0000 C   0  0
   15.1982    6.4756    0.0000 C   0  0
   14.5608    6.1109    0.0000 C   0  0
   13.9234    6.4756    0.0000 C   0  0
   13.2860    6.1109    0.0000 C   0  0
   12.6487    6.4756    0.0000 C   0  0
   12.0113    6.1109    0.0000 C   0  0
   11.3739    6.4756    0.0000 C   0  0
   10.7365    6.1109    0.0000 C   0  0
   10.0991    6.4756    0.0000 C   0  0
    9.4617    6.1109    0.0000 C   0  0
    8.8243    6.4756    0.0000 C   0  0
    8.1869    6.1109    0.0000 C   0  0
    7.5496    6.4756    0.0000 C   0  0
    6.9122    6.1109    0.0000 C   0  0
    6.2748    6.4756    0.0000 C   0  0
    5.6374    6.1109    0.0000 C   0  0
    5.0000    6.4756    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050052

> <Synonyms>
LMGP01050052

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050052

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26364

> <Molecular_Formula>
C29H60NO7P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.410741

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.8050    6.0764    0.0000 C   0  0
   19.1922    6.4292    0.0000 C   0  0
   18.5792    6.0764    0.0000 O   0  0
   17.9665    6.4292    0.0000 C   0  0
   17.9665    7.1376    0.0000 O   0  0
   19.4508    5.4636    0.0000 O   0  0
   17.3537    6.0764    0.0000 C   0  0
   20.4180    6.4303    0.0000 C   0  0
   21.0309    6.0764    0.0000 O   0  0
   22.5482    6.0617    0.0000 O   0  0
   23.1611    5.7078    0.0000 C   0  0
   23.7741    6.0617    0.0000 C   0  0
   24.3870    5.7078    0.0000 N   0  3
   25.0000    6.0617    0.0000 C   0  0
   24.3870    5.0000    0.0000 C   0  0
   25.0000    5.3539    0.0000 C   0  0
   21.9030    6.3244    0.0000 P   0  0
   21.5908    5.7832    0.0000 O   0  5
   21.9030    6.9697    0.0000 O   0  0
   16.7363    6.4301    0.0000 C   0  0
   16.1186    6.0766    0.0000 C   0  0
   15.5009    6.4301    0.0000 C   0  0
   14.8832    6.0766    0.0000 C   0  0
   14.2655    6.4301    0.0000 C   0  0
   13.6478    6.0766    0.0000 C   0  0
   13.0301    6.4301    0.0000 C   0  0
   12.4124    6.0766    0.0000 C   0  0
   11.7947    6.4301    0.0000 C   0  0
   11.1770    6.0766    0.0000 C   0  0
   10.5593    6.4301    0.0000 C   0  0
    9.9416    6.0766    0.0000 C   0  0
    9.3239    6.4301    0.0000 C   0  0
    8.7062    6.0766    0.0000 C   0  0
    8.0885    6.4301    0.0000 C   0  0
    7.4708    6.0766    0.0000 C   0  0
    6.8531    6.4301    0.0000 C   0  0
    6.2354    6.0766    0.0000 C   0  0
    5.6177    6.4301    0.0000 C   0  0
    5.0000    6.0766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050054

> <Synonyms>
LMGP01050054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050054

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26365

> <Molecular_Formula>
C30H62NO7P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.426391

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   19.8050    6.0764    0.0000 C   0  0
   19.1922    6.4292    0.0000 C   0  0
   18.5792    6.0764    0.0000 O   0  0
   17.9665    6.4292    0.0000 C   0  0
   17.9665    7.1376    0.0000 O   0  0
   19.4508    5.4636    0.0000 O   0  0
   17.3537    6.0764    0.0000 C   0  0
   20.4180    6.4303    0.0000 C   0  0
   21.0309    6.0764    0.0000 O   0  0
   22.5482    6.0617    0.0000 O   0  0
   23.1611    5.7078    0.0000 C   0  0
   23.7741    6.0617    0.0000 C   0  0
   24.3870    5.7078    0.0000 N   0  3
   25.0000    6.0617    0.0000 C   0  0
   24.3870    5.0000    0.0000 C   0  0
   25.0000    5.3539    0.0000 C   0  0
   21.9030    6.3244    0.0000 P   0  0
   21.5908    5.7832    0.0000 O   0  5
   21.9030    6.9697    0.0000 O   0  0
   16.7363    6.4301    0.0000 C   0  0
   16.1186    6.0766    0.0000 C   0  0
   15.5009    6.4301    0.0000 C   0  0
   14.8832    6.0766    0.0000 C   0  0
   14.2655    6.4301    0.0000 C   0  0
   13.6478    6.0766    0.0000 C   0  0
   13.0301    6.4301    0.0000 C   0  0
   12.4124    6.0766    0.0000 C   0  0
   11.7947    6.4301    0.0000 C   0  0
   11.1770    6.0766    0.0000 C   0  0
   10.5593    6.4301    0.0000 C   0  0
    9.9416    6.0766    0.0000 C   0  0
    9.3239    6.4301    0.0000 C   0  0
    8.7062    6.0766    0.0000 C   0  0
    8.0885    6.4301    0.0000 C   0  0
    7.4708    6.0766    0.0000 C   0  0
    6.8531    6.4301    0.0000 C   0  0
    6.2354    6.0766    0.0000 C   0  0
    5.6177    6.4301    0.0000 C   0  0
    5.0000    6.0766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050055

> <Synonyms>
LMGP01050055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050055

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26366

> <Molecular_Formula>
C30H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.332491

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   20.1073    6.0138    0.0000 C   0  0
   19.5301    6.3461    0.0000 C   0  0
   18.9528    6.0138    0.0000 O   0  0
   18.3757    6.3461    0.0000 C   0  0
   18.3757    7.0132    0.0000 O   0  0
   19.7736    5.4366    0.0000 O   0  0
   17.7985    6.0138    0.0000 C   0  0
   20.6846    6.3471    0.0000 C   0  0
   21.2618    6.0138    0.0000 O   0  0
   22.6909    5.9999    0.0000 O   0  0
   23.2681    5.6666    0.0000 C   0  0
   23.8454    5.9999    0.0000 C   0  0
   24.4227    5.6666    0.0000 N   0  3
   25.0000    5.9999    0.0000 C   0  0
   24.4227    5.0000    0.0000 C   0  0
   25.0000    5.3333    0.0000 C   0  0
   22.0832    6.2473    0.0000 P   0  0
   21.7891    5.7376    0.0000 O   0  5
   22.0832    6.8551    0.0000 O   0  0
   17.2171    6.3469    0.0000 C   0  0
   16.6353    6.0140    0.0000 C   0  0
   16.0536    6.3469    0.0000 C   0  0
   15.4718    6.0140    0.0000 C   0  0
   14.8900    6.3469    0.0000 C   0  0
   14.3083    6.0140    0.0000 C   0  0
   13.7265    6.3469    0.0000 C   0  0
   13.1447    6.0140    0.0000 C   0  0
   12.5630    6.3469    0.0000 C   0  0
   11.9812    6.0140    0.0000 C   0  0
   11.3994    6.3469    0.0000 C   0  0
   10.8177    6.0140    0.0000 C   0  0
   10.2359    6.3469    0.0000 C   0  0
    9.6541    6.0140    0.0000 C   0  0
    9.0724    6.3469    0.0000 C   0  0
    8.4906    6.0140    0.0000 C   0  0
    7.9088    6.3469    0.0000 C   0  0
    7.3271    6.0140    0.0000 C   0  0
    6.7453    6.3469    0.0000 C   0  0
    6.1635    6.0140    0.0000 C   0  0
    5.5818    6.3469    0.0000 C   0  0
    5.0000    6.0140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050058

> <Synonyms>
LMGP01050058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050058

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26367

> <Molecular_Formula>
C32H66NO7P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.457691

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    8.5658    6.2508    0.0000 C   0  0  1  0  0  0
    7.8537    6.6607    0.0000 C   0  0
    7.1415    6.2508    0.0000 O   0  0
    6.4295    6.6607    0.0000 C   0  0
    6.4295    7.4839    0.0000 O   0  0
    8.1542    5.5387    0.0000 O   0  0
    5.7174    6.2508    0.0000 C   0  0
    9.2781    6.6620    0.0000 C   0  0
    9.9903    6.2508    0.0000 O   0  0
   11.7535    6.2337    0.0000 O   0  0
   12.4656    5.8224    0.0000 C   0  0
   13.1779    6.2337    0.0000 C   0  0
   13.8901    5.8224    0.0000 N   0  3
   14.6024    6.2337    0.0000 C   0  0
   13.8901    5.0000    0.0000 C   0  0
   14.6024    5.4112    0.0000 C   0  0
   11.0037    6.5389    0.0000 P   0  0
   10.6409    5.9101    0.0000 O   0  5
   11.0037    7.2888    0.0000 O   0  0
    5.0000    6.6617    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050059

> <Synonyms>
LMGP01050059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050059

> <Canonical_Smiles>
CCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26368

> <Molecular_Formula>
C11H24NO7P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.129041

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    8.5658    6.2508    0.0000 C   0  0
    7.8537    6.6607    0.0000 C   0  0
    7.1415    6.2508    0.0000 O   0  0
    6.4295    6.6607    0.0000 C   0  0
    6.4295    7.4839    0.0000 O   0  0
    8.1542    5.5387    0.0000 O   0  0
    5.7174    6.2508    0.0000 C   0  0
    9.2781    6.6620    0.0000 C   0  0
    9.9903    6.2508    0.0000 O   0  0
   11.7535    6.2337    0.0000 O   0  0
   12.4656    5.8224    0.0000 C   0  0
   13.1779    6.2337    0.0000 C   0  0
   13.8901    5.8224    0.0000 N   0  3
   14.6024    6.2337    0.0000 C   0  0
   13.8901    5.0000    0.0000 C   0  0
   14.6024    5.4112    0.0000 C   0  0
   11.0037    6.5389    0.0000 P   0  0
   10.6409    5.9101    0.0000 O   0  5
   11.0037    7.2888    0.0000 O   0  0
    5.0000    6.6617    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  2  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050060

> <Synonyms>
LMGP01050060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050060

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OCC(O)COC(=O)C=C

> <MMDid>
26369

> <Molecular_Formula>
C11H22NO7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.113391

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    9.2831    6.2507    0.0000 C   0  0  1  0  0  0
    8.5711    6.6606    0.0000 C   0  0
    7.8589    6.2507    0.0000 O   0  0
    7.1470    6.6606    0.0000 C   0  0
    7.1470    7.4836    0.0000 O   0  0
    8.8715    5.5387    0.0000 O   0  0
    6.4350    6.2507    0.0000 C   0  0
    9.9953    6.6619    0.0000 C   0  0
   10.7074    6.2507    0.0000 O   0  0
   12.4705    6.2335    0.0000 O   0  0
   13.1826    5.8224    0.0000 C   0  0
   13.8948    6.2335    0.0000 C   0  0
   14.6069    5.8224    0.0000 N   0  3
   15.3191    6.2335    0.0000 C   0  0
   14.6069    5.0000    0.0000 C   0  0
   15.3191    5.4112    0.0000 C   0  0
   11.7207    6.5388    0.0000 P   0  0
   11.3580    5.9100    0.0000 O   0  5
   11.7207    7.2885    0.0000 O   0  0
    5.7177    6.6616    0.0000 C   0  0
    5.0000    6.2509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050061

> <Synonyms>
LMGP01050061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050061

> <Canonical_Smiles>
CCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26370

> <Molecular_Formula>
C12H26NO7P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.144691

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.7174    6.2504    0.0000 C   0  0  1  0  0  0
   10.0055    6.6602    0.0000 C   0  0
    9.2934    6.2504    0.0000 O   0  0
    8.5817    6.6602    0.0000 C   0  0
    8.5817    7.4831    0.0000 O   0  0
   10.3059    5.5386    0.0000 O   0  0
    7.8698    6.2504    0.0000 C   0  0
   11.4294    6.6615    0.0000 C   0  0
   12.1414    6.2504    0.0000 O   0  0
   13.9040    6.2333    0.0000 O   0  0
   14.6160    5.8222    0.0000 C   0  0
   15.3280    6.2333    0.0000 C   0  0
   16.0400    5.8222    0.0000 N   0  3
   16.7521    6.2333    0.0000 C   0  0
   16.0400    5.0000    0.0000 C   0  0
   16.7521    5.4111    0.0000 C   0  0
   13.1544    6.5384    0.0000 P   0  0
   12.7918    5.9098    0.0000 O   0  5
   13.1544    7.2881    0.0000 O   0  0
    7.1526    6.6612    0.0000 C   0  0
    6.4351    6.2506    0.0000 C   0  0
    5.7175    6.6612    0.0000 C   0  0
    5.0000    6.2506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050062

> <Synonyms>
LMGP01050062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050062

> <Canonical_Smiles>
CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26371

> <Molecular_Formula>
C14H30NO7P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.175991

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   10.7174    6.2504    0.0000 C   0  0
   10.0055    6.6602    0.0000 C   0  0
    9.2934    6.2504    0.0000 O   0  0
    8.5817    6.6602    0.0000 C   0  0
    8.5817    7.4831    0.0000 O   0  0
   10.3059    5.5386    0.0000 O   0  0
    7.8698    6.2504    0.0000 C   0  0
   11.4294    6.6615    0.0000 C   0  0
   12.1414    6.2504    0.0000 O   0  0
   13.9040    6.2333    0.0000 O   0  0
   14.6160    5.8222    0.0000 C   0  0
   15.3280    6.2333    0.0000 C   0  0
   16.0400    5.8222    0.0000 N   0  3
   16.7521    6.2333    0.0000 C   0  0
   16.0400    5.0000    0.0000 C   0  0
   16.7521    5.4111    0.0000 C   0  0
   13.1544    6.5384    0.0000 P   0  0
   12.7918    5.9098    0.0000 O   0  5
   13.1544    7.2881    0.0000 O   0  0
    7.1526    6.6612    0.0000 C   0  0
    6.4351    6.2506    0.0000 C   0  0
    5.7175    6.6612    0.0000 C   0  0
    5.0000    6.2506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050063

> <Synonyms>
LMGP01050063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050063

> <Canonical_Smiles>
CCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26372

> <Molecular_Formula>
C14H30NO7P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.175991

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   11.4343    6.2503    0.0000 C   0  0  1  0  0  0
   10.7226    6.6601    0.0000 C   0  0
   10.0105    6.2503    0.0000 O   0  0
    9.2988    6.6601    0.0000 C   0  0
    9.2988    7.4829    0.0000 O   0  0
   11.0228    5.5385    0.0000 O   0  0
    8.5870    6.2503    0.0000 C   0  0
   12.1463    6.6614    0.0000 C   0  0
   12.8582    6.2503    0.0000 O   0  0
   14.6206    6.2332    0.0000 O   0  0
   15.3325    5.8221    0.0000 C   0  0
   16.0445    6.2332    0.0000 C   0  0
   16.7564    5.8221    0.0000 N   0  3
   17.4684    6.2332    0.0000 C   0  0
   16.7564    5.0000    0.0000 C   0  0
   17.4684    5.4111    0.0000 C   0  0
   13.8711    6.5383    0.0000 P   0  0
   13.5085    5.9097    0.0000 O   0  5
   13.8711    7.2879    0.0000 O   0  0
    7.8699    6.6611    0.0000 C   0  0
    7.1525    6.2505    0.0000 C   0  0
    6.4350    6.6611    0.0000 C   0  0
    5.7175    6.2505    0.0000 C   0  0
    5.0000    6.6611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050064

> <Synonyms>
LMGP01050064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050064

> <Canonical_Smiles>
CCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26373

> <Molecular_Formula>
C15H32NO7P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.191641

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   11.4343    6.2503    0.0000 C   0  0
   10.7226    6.6601    0.0000 C   0  0
   10.0105    6.2503    0.0000 O   0  0
    9.2988    6.6601    0.0000 C   0  0
    9.2988    7.4829    0.0000 O   0  0
   11.0228    5.5385    0.0000 O   0  0
    8.5870    6.2503    0.0000 C   0  0
   12.1463    6.6614    0.0000 C   0  0
   12.8582    6.2503    0.0000 O   0  0
   14.6206    6.2332    0.0000 O   0  0
   15.3325    5.8221    0.0000 C   0  0
   16.0445    6.2332    0.0000 C   0  0
   16.7564    5.8221    0.0000 N   0  3
   17.4684    6.2332    0.0000 C   0  0
   16.7564    5.0000    0.0000 C   0  0
   17.4684    5.4111    0.0000 C   0  0
   13.8711    6.5383    0.0000 P   0  0
   13.5085    5.9097    0.0000 O   0  5
   13.8711    7.2879    0.0000 O   0  0
    7.8699    6.6611    0.0000 C   0  0
    7.1525    6.2505    0.0000 C   0  0
    6.4350    6.6611    0.0000 C   0  0
    5.7175    6.2505    0.0000 C   0  0
    5.0000    6.6611    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050065

> <Synonyms>
LMGP01050065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050065

> <Canonical_Smiles>
CCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26374

> <Molecular_Formula>
C15H32NO7P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.191641

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   12.1513    6.2502    0.0000 C   0  0  1  0  0  0
   11.4395    6.6600    0.0000 C   0  0
   10.7276    6.2502    0.0000 O   0  0
   10.0159    6.6600    0.0000 C   0  0
   10.0159    7.4827    0.0000 O   0  0
   11.7399    5.5385    0.0000 O   0  0
    9.3042    6.2502    0.0000 C   0  0
   12.8632    6.6612    0.0000 C   0  0
   13.5751    6.2502    0.0000 O   0  0
   15.3374    6.2331    0.0000 O   0  0
   16.0492    5.8221    0.0000 C   0  0
   16.7612    6.2331    0.0000 C   0  0
   17.4730    5.8221    0.0000 N   0  3
   18.1850    6.2331    0.0000 C   0  0
   17.4730    5.0000    0.0000 C   0  0
   18.1850    5.4110    0.0000 C   0  0
   14.5879    6.5382    0.0000 P   0  0
   14.2253    5.9096    0.0000 O   0  5
   14.5879    7.2877    0.0000 O   0  0
    8.5871    6.6609    0.0000 C   0  0
    7.8697    6.2504    0.0000 C   0  0
    7.1523    6.6609    0.0000 C   0  0
    6.4349    6.2504    0.0000 C   0  0
    5.7174    6.6609    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050066

> <Synonyms>
LMGP01050066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050066

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26375

> <Molecular_Formula>
C16H34NO7P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.207291

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   12.1513    6.2502    0.0000 C   0  0
   11.4395    6.6600    0.0000 C   0  0
   10.7276    6.2502    0.0000 O   0  0
   10.0159    6.6600    0.0000 C   0  0
   10.0159    7.4827    0.0000 O   0  0
   11.7399    5.5385    0.0000 O   0  0
    9.3042    6.2502    0.0000 C   0  0
   12.8632    6.6612    0.0000 C   0  0
   13.5751    6.2502    0.0000 O   0  0
   15.3374    6.2331    0.0000 O   0  0
   16.0492    5.8221    0.0000 C   0  0
   16.7612    6.2331    0.0000 C   0  0
   17.4730    5.8221    0.0000 N   0  3
   18.1850    6.2331    0.0000 C   0  0
   17.4730    5.0000    0.0000 C   0  0
   18.1850    5.4110    0.0000 C   0  0
   14.5879    6.5382    0.0000 P   0  0
   14.2253    5.9096    0.0000 O   0  5
   14.5879    7.2877    0.0000 O   0  0
    8.5871    6.6609    0.0000 C   0  0
    7.8697    6.2504    0.0000 C   0  0
    7.1523    6.6609    0.0000 C   0  0
    6.4349    6.2504    0.0000 C   0  0
    5.7174    6.6609    0.0000 C   0  0
    5.0000    6.2504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050067

> <Synonyms>
LMGP01050067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050067

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26376

> <Molecular_Formula>
C16H34NO7P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.207291

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   12.8681    6.2501    0.0000 C   0  0  1  0  0  0
   12.1564    6.6598    0.0000 C   0  0
   11.4445    6.2501    0.0000 O   0  0
   10.7329    6.6598    0.0000 C   0  0
   10.7329    7.4825    0.0000 O   0  0
   12.4567    5.5384    0.0000 O   0  0
   10.0212    6.2501    0.0000 C   0  0
   13.5800    6.6611    0.0000 C   0  0
   14.2918    6.2501    0.0000 O   0  0
   16.0540    6.2330    0.0000 O   0  0
   16.7658    5.8220    0.0000 C   0  0
   17.4777    6.2330    0.0000 C   0  0
   18.1895    5.8220    0.0000 N   0  3
   18.9014    6.2330    0.0000 C   0  0
   18.1895    5.0000    0.0000 C   0  0
   18.9014    5.4110    0.0000 C   0  0
   15.3046    6.5381    0.0000 P   0  0
   14.9420    5.9096    0.0000 O   0  5
   15.3046    7.2875    0.0000 O   0  0
    9.3043    6.6608    0.0000 C   0  0
    8.5869    6.2503    0.0000 C   0  0
    7.8695    6.6608    0.0000 C   0  0
    7.1521    6.2503    0.0000 C   0  0
    6.4348    6.6608    0.0000 C   0  0
    5.7174    6.2503    0.0000 C   0  0
    5.0000    6.6608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050068

> <Synonyms>
LMGP01050068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050068

> <Canonical_Smiles>
CCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26377

> <Molecular_Formula>
C17H36NO7P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.222941

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   12.8681    6.2501    0.0000 C   0  0
   12.1564    6.6598    0.0000 C   0  0
   11.4445    6.2501    0.0000 O   0  0
   10.7329    6.6598    0.0000 C   0  0
   10.7329    7.4825    0.0000 O   0  0
   12.4567    5.5384    0.0000 O   0  0
   10.0212    6.2501    0.0000 C   0  0
   13.5800    6.6611    0.0000 C   0  0
   14.2918    6.2501    0.0000 O   0  0
   16.0540    6.2330    0.0000 O   0  0
   16.7658    5.8220    0.0000 C   0  0
   17.4777    6.2330    0.0000 C   0  0
   18.1895    5.8220    0.0000 N   0  3
   18.9014    6.2330    0.0000 C   0  0
   18.1895    5.0000    0.0000 C   0  0
   18.9014    5.4110    0.0000 C   0  0
   15.3046    6.5381    0.0000 P   0  0
   14.9420    5.9096    0.0000 O   0  5
   15.3046    7.2875    0.0000 O   0  0
    9.3043    6.6608    0.0000 C   0  0
    8.5869    6.2503    0.0000 C   0  0
    7.8695    6.6608    0.0000 C   0  0
    7.1521    6.2503    0.0000 C   0  0
    6.4348    6.6608    0.0000 C   0  0
    5.7174    6.2503    0.0000 C   0  0
    5.0000    6.6608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050069

> <Synonyms>
LMGP01050069

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050069

> <Canonical_Smiles>
CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26378

> <Molecular_Formula>
C17H36NO7P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.222941

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   12.5753    6.9472    0.0000 C   0  0
   11.8666    7.3551    0.0000 C   0  0
   11.1577    6.9472    0.0000 O   0  0
   12.1657    6.2385    0.0000 O   0  0
   13.2842    7.3564    0.0000 C   0  0
   13.9931    6.9472    0.0000 O   0  0
   15.7478    6.9302    0.0000 O   0  0
   16.4566    6.5209    0.0000 C   0  0
   17.1656    6.9302    0.0000 C   0  0
   17.8744    6.5209    0.0000 N   0  3
   18.5833    6.9302    0.0000 C   0  0
   17.8744    5.7024    0.0000 C   0  0
   18.5833    6.1116    0.0000 C   0  0
   15.0016    7.2339    0.0000 P   0  0
   14.6406    6.6081    0.0000 O   0  5
   15.0016    7.9803    0.0000 O   0  0
   11.4232    5.8195    0.0000 C   0  0
   11.4232    5.0000    0.0000 O   0  0
   10.7145    6.2290    0.0000 C   0  0
   10.0006    5.7223    0.0000 C   0  0
    9.2862    6.1321    0.0000 C   0  0
    8.5719    5.7223    0.0000 C   0  0
    7.8575    6.1321    0.0000 C   0  0
    7.1431    5.7223    0.0000 C   0  0
    6.4287    6.1321    0.0000 C   0  0
    5.7144    5.7223    0.0000 C   0  0
    5.0000    6.1321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050070

> <Synonyms>
LMGP01050070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050070

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26379

> <Molecular_Formula>
C18H38NO7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.238591

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   13.2902    6.9473    0.0000 C   0  0
   12.5815    7.3553    0.0000 C   0  0
   11.8725    6.9473    0.0000 O   0  0
   12.8805    6.2386    0.0000 O   0  0
   13.9992    7.3566    0.0000 C   0  0
   14.7080    6.9473    0.0000 O   0  0
   16.4629    6.9303    0.0000 O   0  0
   17.1718    6.5210    0.0000 C   0  0
   17.8807    6.9303    0.0000 C   0  0
   18.5896    6.5210    0.0000 N   0  3
   19.2986    6.9303    0.0000 C   0  0
   18.5896    5.7024    0.0000 C   0  0
   19.2986    6.1117    0.0000 C   0  0
   15.7167    7.2340    0.0000 P   0  0
   15.3556    6.6082    0.0000 O   0  5
   15.7167    7.9805    0.0000 O   0  0
   12.1380    5.8196    0.0000 C   0  0
   12.1380    5.0000    0.0000 O   0  0
   11.4293    6.2291    0.0000 C   0  0
   10.7153    5.7224    0.0000 C   0  0
   10.0009    6.1322    0.0000 C   0  0
    9.2865    5.7224    0.0000 C   0  0
    8.5721    6.1322    0.0000 C   0  0
    7.8577    5.7224    0.0000 C   0  0
    7.1433    6.1322    0.0000 C   0  0
    6.4288    5.7224    0.0000 C   0  0
    5.7144    6.1322    0.0000 C   0  0
    5.0000    5.7224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050071

> <Synonyms>
LMGP01050071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050071

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26380

> <Molecular_Formula>
C19H40NO7P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.254241

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   14.0053    6.9474    0.0000 C   0  0
   13.2965    7.3554    0.0000 C   0  0
   12.5875    6.9474    0.0000 O   0  0
   13.5955    6.2387    0.0000 O   0  0
   14.7143    7.3567    0.0000 C   0  0
   15.4232    6.9474    0.0000 O   0  0
   17.1782    6.9304    0.0000 O   0  0
   17.8871    6.5211    0.0000 C   0  0
   18.5961    6.9304    0.0000 C   0  0
   19.3050    6.5211    0.0000 N   0  3
   20.0140    6.9304    0.0000 C   0  0
   19.3050    5.7025    0.0000 C   0  0
   20.0140    6.1118    0.0000 C   0  0
   16.4318    7.2342    0.0000 P   0  0
   16.0707    6.6083    0.0000 O   0  5
   16.4318    7.9807    0.0000 O   0  0
   12.8530    5.8196    0.0000 C   0  0
   12.8530    5.0000    0.0000 O   0  0
   12.1442    6.2292    0.0000 C   0  0
   11.4302    5.7224    0.0000 C   0  0
   10.7157    6.1322    0.0000 C   0  0
   10.0012    5.7224    0.0000 C   0  0
    9.2868    6.1322    0.0000 C   0  0
    8.5723    5.7224    0.0000 C   0  0
    7.8578    6.1322    0.0000 C   0  0
    7.1434    5.7224    0.0000 C   0  0
    6.4289    6.1322    0.0000 C   0  0
    5.7145    5.7224    0.0000 C   0  0
    5.0000    6.1322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050072

> <Synonyms>
LMGP01050072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050072

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26381

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   15.4353    6.9476    0.0000 C   0  0  1  0  0  0
   14.7264    7.3557    0.0000 C   0  0
   14.0173    6.9476    0.0000 O   0  0
   15.0255    6.2388    0.0000 O   0  0
   16.1444    7.3570    0.0000 C   0  0
   16.8534    6.9476    0.0000 O   0  0
   18.6086    6.9306    0.0000 O   0  0
   19.3176    6.5213    0.0000 C   0  0
   20.0267    6.9306    0.0000 C   0  0
   20.7356    6.5213    0.0000 N   0  3
   21.4447    6.9306    0.0000 C   0  0
   20.7356    5.7025    0.0000 C   0  0
   21.4447    6.1119    0.0000 C   0  0
   17.8622    7.2344    0.0000 P   0  0
   17.5011    6.6085    0.0000 O   0  5
   17.8622    7.9810    0.0000 O   0  0
   14.2829    5.8197    0.0000 C   0  0
   14.2829    5.0000    0.0000 O   0  0
   13.5740    6.2293    0.0000 C   0  0
   12.8600    5.7225    0.0000 C   0  0
   12.1454    6.1323    0.0000 C   0  0
   11.4309    5.7225    0.0000 C   0  0
   10.7164    6.1323    0.0000 C   0  0
   10.0018    5.7225    0.0000 C   0  0
    9.2873    6.1323    0.0000 C   0  0
    8.5727    5.7225    0.0000 C   0  0
    7.8581    6.1323    0.0000 C   0  0
    7.1436    5.7225    0.0000 C   0  0
    6.4291    6.1323    0.0000 C   0  0
    5.7145    5.7225    0.0000 C   0  0
    5.0000    6.1323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050073

> <Synonyms>
LMGP01050073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050073

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26382

> <Molecular_Formula>
C22H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.301191

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   16.8653    6.9478    0.0000 C   0  0  1  0  0  0
   16.1564    7.3559    0.0000 C   0  0
   15.4473    6.9478    0.0000 O   0  0
   16.4555    6.2389    0.0000 O   0  0
   17.5745    7.3572    0.0000 C   0  0
   18.2835    6.9478    0.0000 O   0  0
   20.0389    6.9308    0.0000 O   0  0
   20.7479    6.5214    0.0000 C   0  0
   21.4570    6.9308    0.0000 C   0  0
   22.1661    6.5214    0.0000 N   0  3
   22.8752    6.9308    0.0000 C   0  0
   22.1661    5.7026    0.0000 C   0  0
   22.8752    6.1120    0.0000 C   0  0
   19.2924    7.2346    0.0000 P   0  0
   18.9312    6.6086    0.0000 O   0  5
   19.2924    7.9813    0.0000 O   0  0
   15.7129    5.8198    0.0000 C   0  0
   15.7129    5.0000    0.0000 O   0  0
   15.0039    6.2294    0.0000 C   0  0
   14.2898    5.7225    0.0000 C   0  0
   13.5752    6.1324    0.0000 C   0  0
   12.8606    5.7225    0.0000 C   0  0
   12.1460    6.1324    0.0000 C   0  0
   11.4314    5.7225    0.0000 C   0  0
   10.7168    6.1324    0.0000 C   0  0
   10.0022    5.7225    0.0000 C   0  0
    9.2876    6.1324    0.0000 C   0  0
    8.5730    5.7225    0.0000 C   0  0
    7.8584    6.1324    0.0000 C   0  0
    7.1438    5.7225    0.0000 C   0  0
    6.4292    6.1324    0.0000 C   0  0
    5.7146    5.7225    0.0000 C   0  0
    5.0000    6.1324    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050074

> <Synonyms>
LMGP01050074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26383

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   16.8653    6.9478    0.0000 C   0  0
   16.1564    7.3559    0.0000 C   0  0
   15.4473    6.9478    0.0000 O   0  0
   16.4555    6.2389    0.0000 O   0  0
   17.5745    7.3572    0.0000 C   0  0
   18.2835    6.9478    0.0000 O   0  0
   20.0389    6.9308    0.0000 O   0  0
   20.7479    6.5214    0.0000 C   0  0
   21.4570    6.9308    0.0000 C   0  0
   22.1661    6.5214    0.0000 N   0  3
   22.8752    6.9308    0.0000 C   0  0
   22.1661    5.7026    0.0000 C   0  0
   22.8752    6.1120    0.0000 C   0  0
   19.2924    7.2346    0.0000 P   0  0
   18.9312    6.6086    0.0000 O   0  5
   19.2924    7.9813    0.0000 O   0  0
   15.7129    5.8198    0.0000 C   0  0
   15.7129    5.0000    0.0000 O   0  0
   15.0039    6.2294    0.0000 C   0  0
   14.2898    5.7225    0.0000 C   0  0
   13.5752    6.1324    0.0000 C   0  0
   12.8606    5.7225    0.0000 C   0  0
   12.1460    6.1324    0.0000 C   0  0
   11.4314    5.7225    0.0000 C   0  0
   10.7168    6.1324    0.0000 C   0  0
   10.0022    5.7225    0.0000 C   0  0
    9.2876    6.1324    0.0000 C   0  0
    8.5730    5.7225    0.0000 C   0  0
    7.8584    6.1324    0.0000 C   0  0
    7.1438    5.7225    0.0000 C   0  0
    6.4292    6.1324    0.0000 C   0  0
    5.7146    5.7225    0.0000 C   0  0
    5.0000    6.1324    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050075

> <Synonyms>
LMGP01050075

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050075

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26384

> <Molecular_Formula>
C24H50NO7P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.332491

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.2956    6.9479    0.0000 C   0  0  2  0  0  0
   17.5866    7.3561    0.0000 C   0  0
   16.8774    6.9479    0.0000 O   0  0
   17.8858    6.2390    0.0000 O   0  0
   19.0048    7.3574    0.0000 C   0  0
   19.7139    6.9479    0.0000 O   0  0
   21.4694    6.9310    0.0000 O   0  0
   22.1785    6.5215    0.0000 C   0  0
   22.8877    6.9310    0.0000 C   0  0
   23.5968    6.5215    0.0000 N   0  3
   24.3060    6.9310    0.0000 C   0  0
   23.5968    5.7026    0.0000 C   0  0
   24.3060    6.1121    0.0000 C   0  0
   20.7229    7.2348    0.0000 P   0  0
   20.3617    6.6088    0.0000 O   0  5
   20.7229    7.9815    0.0000 O   0  0
   17.1430    5.8199    0.0000 C   0  0
   17.1430    5.0000    0.0000 O   0  0
   16.4340    6.2295    0.0000 C   0  0
   15.7199    5.7226    0.0000 C   0  0
   15.0052    6.1325    0.0000 C   0  0
   14.2906    5.7226    0.0000 C   0  0
   13.5759    6.1325    0.0000 C   0  0
   12.8612    5.7226    0.0000 C   0  0
   12.1466    6.1325    0.0000 C   0  0
   11.4319    5.7226    0.0000 C   0  0
   10.7173    6.1325    0.0000 C   0  0
   10.0026    5.7226    0.0000 C   0  0
    9.2880    6.1325    0.0000 C   0  0
    8.5733    5.7226    0.0000 C   0  0
    7.8586    6.1325    0.0000 C   0  0
    7.1440    5.7226    0.0000 C   0  0
    6.4293    6.1325    0.0000 C   0  0
    5.7147    5.7226    0.0000 C   0  0
    5.0000    6.1325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050077

> <Synonyms>
LMGP01050077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26385

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.2956    6.9479    0.0000 C   0  0
   17.5866    7.3561    0.0000 C   0  0
   16.8774    6.9479    0.0000 O   0  0
   17.8858    6.2390    0.0000 O   0  0
   19.0048    7.3574    0.0000 C   0  0
   19.7139    6.9479    0.0000 O   0  0
   21.4694    6.9310    0.0000 O   0  0
   22.1785    6.5215    0.0000 C   0  0
   22.8877    6.9310    0.0000 C   0  0
   23.5968    6.5215    0.0000 N   0  3
   24.3060    6.9310    0.0000 C   0  0
   23.5968    5.7026    0.0000 C   0  0
   24.3060    6.1121    0.0000 C   0  0
   20.7229    7.2348    0.0000 P   0  0
   20.3617    6.6088    0.0000 O   0  5
   20.7229    7.9815    0.0000 O   0  0
   17.1430    5.8199    0.0000 C   0  0
   17.1430    5.0000    0.0000 O   0  0
   16.4340    6.2295    0.0000 C   0  0
   15.7199    5.7226    0.0000 C   0  0
   15.0052    6.1325    0.0000 C   0  0
   14.2906    5.7226    0.0000 C   0  0
   13.5759    6.1325    0.0000 C   0  0
   12.8612    5.7226    0.0000 C   0  0
   12.1466    6.1325    0.0000 C   0  0
   11.4319    5.7226    0.0000 C   0  0
   10.7173    6.1325    0.0000 C   0  0
   10.0026    5.7226    0.0000 C   0  0
    9.2880    6.1325    0.0000 C   0  0
    8.5733    5.7226    0.0000 C   0  0
    7.8586    6.1325    0.0000 C   0  0
    7.1440    5.7226    0.0000 C   0  0
    6.4293    6.1325    0.0000 C   0  0
    5.7147    5.7226    0.0000 C   0  0
    5.0000    6.1325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050078

> <Synonyms>
LMGP01050078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050078

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26386

> <Molecular_Formula>
C26H54NO7P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.363791

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.3461    6.9553    0.0000 C   0  0  1  0  0  0
   17.6344    7.3650    0.0000 C   0  0
   16.9225    6.9553    0.0000 O   0  0
   17.9347    6.2437    0.0000 O   0  0
   19.0580    7.3663    0.0000 C   0  0
   19.7697    6.9553    0.0000 O   0  0
   21.5318    6.9383    0.0000 O   0  0
   22.2436    6.5273    0.0000 C   0  0
   22.9555    6.9383    0.0000 C   0  0
   23.6673    6.5273    0.0000 N   0  3
   24.3792    6.9383    0.0000 C   0  0
   23.6673    5.7053    0.0000 C   0  0
   24.3792    6.1163    0.0000 C   0  0
   20.7825    7.2433    0.0000 P   0  0
   20.4199    6.6149    0.0000 O   0  5
   20.7825    7.9928    0.0000 O   0  0
   17.1892    5.8230    0.0000 C   0  0
   17.1892    5.0000    0.0000 O   0  0
   16.4775    6.2342    0.0000 C   0  0
   15.7606    5.7253    0.0000 C   0  0
   15.0432    6.1368    0.0000 C   0  0
   14.3258    5.7253    0.0000 C   0  0
   13.6085    6.1368    0.0000 C   0  0
   12.8911    6.1368    0.0000 C   0  0
   12.1737    5.7253    0.0000 C   0  0
   11.4564    6.1368    0.0000 C   0  0
   10.7390    5.7253    0.0000 C   0  0
   10.0216    6.1368    0.0000 C   0  0
    9.3042    5.7253    0.0000 C   0  0
    8.5869    6.1368    0.0000 C   0  0
    7.8695    5.7253    0.0000 C   0  0
    7.1521    6.1368    0.0000 C   0  0
    6.4347    5.7253    0.0000 C   0  0
    5.7174    6.1368    0.0000 C   0  0
    5.0000    5.7253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050079

> <Synonyms>
LMGP01050079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050079

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26387

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.2956    6.9479    0.0000 C   0  0  1  0  0  0
   17.5866    7.3561    0.0000 C   0  0
   16.8774    6.9479    0.0000 O   0  0
   17.8858    6.2390    0.0000 O   0  0
   19.0048    7.3574    0.0000 C   0  0
   19.7139    6.9479    0.0000 O   0  0
   21.4694    6.9310    0.0000 O   0  0
   22.1785    6.5215    0.0000 C   0  0
   22.8877    6.9310    0.0000 C   0  0
   23.5968    6.5215    0.0000 N   0  3
   24.3060    6.9310    0.0000 C   0  0
   23.5968    5.7026    0.0000 C   0  0
   24.3060    6.1121    0.0000 C   0  0
   20.7229    7.2348    0.0000 P   0  0
   20.3617    6.6088    0.0000 O   0  5
   20.7229    7.9815    0.0000 O   0  0
   17.1430    5.8199    0.0000 C   0  0
   17.1430    5.0000    0.0000 O   0  0
   16.4340    6.2295    0.0000 C   0  0
   15.7199    5.7226    0.0000 C   0  0
   15.0052    6.1325    0.0000 C   0  0
   14.2906    5.7226    0.0000 C   0  0
   13.5759    6.1325    0.0000 C   0  0
   12.8612    5.7226    0.0000 C   0  0
   12.1466    6.1325    0.0000 C   0  0
   11.4319    5.7226    0.0000 C   0  0
   10.7173    6.1325    0.0000 C   0  0
   10.0026    5.7226    0.0000 C   0  0
    9.2880    6.1325    0.0000 C   0  0
    8.5733    5.7226    0.0000 C   0  0
    7.8586    6.1325    0.0000 C   0  0
    7.1440    5.7226    0.0000 C   0  0
    6.4293    6.1325    0.0000 C   0  0
    5.7147    5.7226    0.0000 C   0  0
    5.0000    6.1325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050080

> <Synonyms>
LMGP01050080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050080

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26388

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.2956    6.9479    0.0000 C   0  0
   17.5866    7.3561    0.0000 C   0  0
   16.8774    6.9479    0.0000 O   0  0
   17.8858    6.2390    0.0000 O   0  0
   19.0048    7.3574    0.0000 C   0  0
   19.7139    6.9479    0.0000 O   0  0
   21.4694    6.9310    0.0000 O   0  0
   22.1785    6.5215    0.0000 C   0  0
   22.8877    6.9310    0.0000 C   0  0
   23.5968    6.5215    0.0000 N   0  3
   24.3060    6.9310    0.0000 C   0  0
   23.5968    5.7026    0.0000 C   0  0
   24.3060    6.1121    0.0000 C   0  0
   20.7229    7.2348    0.0000 P   0  0
   20.3617    6.6088    0.0000 O   0  5
   20.7229    7.9815    0.0000 O   0  0
   17.1430    5.8199    0.0000 C   0  0
   17.1430    5.0000    0.0000 O   0  0
   16.4340    6.2295    0.0000 C   0  0
   15.7199    5.7226    0.0000 C   0  0
   15.0052    6.1325    0.0000 C   0  0
   14.2906    5.7226    0.0000 C   0  0
   13.5759    6.1325    0.0000 C   0  0
   12.8612    5.7226    0.0000 C   0  0
   12.1466    6.1325    0.0000 C   0  0
   11.4319    5.7226    0.0000 C   0  0
   10.7173    6.1325    0.0000 C   0  0
   10.0026    5.7226    0.0000 C   0  0
    9.2880    6.1325    0.0000 C   0  0
    8.5733    5.7226    0.0000 C   0  0
    7.8586    6.1325    0.0000 C   0  0
    7.1440    5.7226    0.0000 C   0  0
    6.4293    6.1325    0.0000 C   0  0
    5.7147    5.7226    0.0000 C   0  0
    5.0000    6.1325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050081

> <Synonyms>
LMGP01050081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050081

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26389

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.3461    6.9553    0.0000 C   0  0  1  0  0  0
   17.6344    7.3650    0.0000 C   0  0
   16.9225    6.9553    0.0000 O   0  0
   17.9347    6.2437    0.0000 O   0  0
   19.0580    7.3663    0.0000 C   0  0
   19.7697    6.9553    0.0000 O   0  0
   21.5318    6.9383    0.0000 O   0  0
   22.2436    6.5273    0.0000 C   0  0
   22.9555    6.9383    0.0000 C   0  0
   23.6673    6.5273    0.0000 N   0  3
   24.3792    6.9383    0.0000 C   0  0
   23.6673    5.7053    0.0000 C   0  0
   24.3792    6.1163    0.0000 C   0  0
   20.7825    7.2433    0.0000 P   0  0
   20.4199    6.6149    0.0000 O   0  5
   20.7825    7.9928    0.0000 O   0  0
   17.1892    5.8230    0.0000 C   0  0
   17.1892    5.0000    0.0000 O   0  0
   16.4775    6.2342    0.0000 C   0  0
   15.7606    5.7253    0.0000 C   0  0
   15.0432    6.1368    0.0000 C   0  0
   14.3258    5.7253    0.0000 C   0  0
   13.6085    6.1368    0.0000 C   0  0
   12.8911    5.7253    0.0000 C   0  0
   12.1737    6.1368    0.0000 C   0  0
   11.4564    5.7253    0.0000 C   0  0
   10.7390    5.7253    0.0000 C   0  0
   10.0216    6.1368    0.0000 C   0  0
    9.3042    5.7253    0.0000 C   0  0
    8.5869    6.1368    0.0000 C   0  0
    7.8695    5.7253    0.0000 C   0  0
    7.1521    6.1368    0.0000 C   0  0
    6.4347    5.7253    0.0000 C   0  0
    5.7174    6.1368    0.0000 C   0  0
    5.0000    5.7253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050082

> <Synonyms>
LMGP01050082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050082

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26390

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   18.3461    6.9553    0.0000 C   0  0
   17.6344    7.3650    0.0000 C   0  0
   16.9225    6.9553    0.0000 O   0  0
   17.9347    6.2437    0.0000 O   0  0
   19.0580    7.3663    0.0000 C   0  0
   19.7697    6.9553    0.0000 O   0  0
   21.5318    6.9383    0.0000 O   0  0
   22.2436    6.5273    0.0000 C   0  0
   22.9555    6.9383    0.0000 C   0  0
   23.6673    6.5273    0.0000 N   0  3
   24.3792    6.9383    0.0000 C   0  0
   23.6673    5.7053    0.0000 C   0  0
   24.3792    6.1163    0.0000 C   0  0
   20.7825    7.2433    0.0000 P   0  0
   20.4199    6.6149    0.0000 O   0  5
   20.7825    7.9928    0.0000 O   0  0
   17.1892    5.8230    0.0000 C   0  0
   17.1892    5.0000    0.0000 O   0  0
   16.4775    6.2342    0.0000 C   0  0
   15.7606    5.7253    0.0000 C   0  0
   15.0432    6.1368    0.0000 C   0  0
   14.3258    5.7253    0.0000 C   0  0
   13.6085    6.1368    0.0000 C   0  0
   12.8911    5.7253    0.0000 C   0  0
   12.1737    6.1368    0.0000 C   0  0
   11.4564    5.7253    0.0000 C   0  0
   10.7390    5.7253    0.0000 C   0  0
   10.0216    6.1368    0.0000 C   0  0
    9.3042    5.7253    0.0000 C   0  0
    8.5869    6.1368    0.0000 C   0  0
    7.8695    5.7253    0.0000 C   0  0
    7.1521    6.1368    0.0000 C   0  0
    6.4347    5.7253    0.0000 C   0  0
    5.7174    6.1368    0.0000 C   0  0
    5.0000    5.7253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050083

> <Synonyms>
LMGP01050083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050083

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26391

> <Molecular_Formula>
C26H52NO7P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.348141

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    6.8656    6.9522    0.0000 C   0  0  1  0  0  0
    6.1551    7.3612    0.0000 C   0  0
    5.4444    6.9522    0.0000 O   0  0
    6.4549    6.2417    0.0000 O   0  0
    7.5764    7.3625    0.0000 C   0  0
    8.2870    6.9522    0.0000 O   0  0
   10.0463    6.9352    0.0000 O   0  0
   10.7570    6.5248    0.0000 C   0  0
   11.4677    6.9352    0.0000 C   0  0
   12.1784    6.5248    0.0000 N   0  3
   12.8891    6.9352    0.0000 C   0  0
   12.1784    5.7042    0.0000 C   0  0
   12.8891    6.1145    0.0000 C   0  0
    9.2982    7.2397    0.0000 P   0  0
    8.9362    6.6123    0.0000 O   0  5
    9.2982    7.9880    0.0000 O   0  0
    5.7105    5.8217    0.0000 C   0  0
    5.7105    5.0000    0.0000 O   0  0
    5.0000    6.2322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050084

> <Synonyms>
LMGP01050084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050084

> <Canonical_Smiles>
CC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26392

> <Molecular_Formula>
C10H22NO7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.113391

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    6.8656    6.9522    0.0000 C   0  0
    6.1551    7.3612    0.0000 C   0  0
    5.4444    6.9522    0.0000 O   0  0
    6.4549    6.2417    0.0000 O   0  0
    7.5764    7.3625    0.0000 C   0  0
    8.2870    6.9522    0.0000 O   0  0
   10.0463    6.9352    0.0000 O   0  0
   10.7570    6.5248    0.0000 C   0  0
   11.4677    6.9352    0.0000 C   0  0
   12.1784    6.5248    0.0000 N   0  3
   12.8891    6.9352    0.0000 C   0  0
   12.1784    5.7042    0.0000 C   0  0
   12.8891    6.1145    0.0000 C   0  0
    9.2982    7.2397    0.0000 P   0  0
    8.9362    6.6123    0.0000 O   0  5
    9.2982    7.9880    0.0000 O   0  0
    5.7105    5.8217    0.0000 C   0  0
    5.7105    5.0000    0.0000 O   0  0
    5.0000    6.2322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050085

> <Synonyms>
LMGP01050085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050085

> <Canonical_Smiles>
CC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26393

> <Molecular_Formula>
C10H22NO7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.113391

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.5731    6.9460    0.0000 C   0  0  1  0  0  0
    6.8649    7.3537    0.0000 C   0  0
    6.1564    6.9460    0.0000 O   0  0
    7.1637    6.2378    0.0000 O   0  0
    8.2816    7.3550    0.0000 C   0  0
    8.9900    6.9460    0.0000 O   0  0
   10.7437    6.9290    0.0000 O   0  0
   11.4521    6.5200    0.0000 C   0  0
   12.1606    6.9290    0.0000 C   0  0
   12.8689    6.5200    0.0000 N   0  3
   13.5774    6.9290    0.0000 C   0  0
   12.8689    5.7019    0.0000 C   0  0
   13.5774    6.1110    0.0000 C   0  0
    9.9979    7.2325    0.0000 P   0  0
    9.6371    6.6071    0.0000 O   0  5
    9.9979    7.9785    0.0000 O   0  0
    6.4217    5.8190    0.0000 C   0  0
    6.4217    5.0000    0.0000 O   0  0
    5.7134    6.2283    0.0000 C   0  0
    5.0000    5.7219    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050086

> <Synonyms>
LMGP01050086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050086

> <Canonical_Smiles>
CCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26394

> <Molecular_Formula>
C11H24NO7P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.129041

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.5731    6.9460    0.0000 C   0  0
    6.8649    7.3537    0.0000 C   0  0
    6.1564    6.9460    0.0000 O   0  0
    7.1637    6.2378    0.0000 O   0  0
    8.2816    7.3550    0.0000 C   0  0
    8.9900    6.9460    0.0000 O   0  0
   10.7437    6.9290    0.0000 O   0  0
   11.4521    6.5200    0.0000 C   0  0
   12.1606    6.9290    0.0000 C   0  0
   12.8689    6.5200    0.0000 N   0  3
   13.5774    6.9290    0.0000 C   0  0
   12.8689    5.7019    0.0000 C   0  0
   13.5774    6.1110    0.0000 C   0  0
    9.9979    7.2325    0.0000 P   0  0
    9.6371    6.6071    0.0000 O   0  5
    9.9979    7.9785    0.0000 O   0  0
    6.4217    5.8190    0.0000 C   0  0
    6.4217    5.0000    0.0000 O   0  0
    5.7134    6.2283    0.0000 C   0  0
    5.0000    5.7219    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050087

> <Synonyms>
LMGP01050087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050087

> <Canonical_Smiles>
CCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26395

> <Molecular_Formula>
C11H24NO7P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.129041

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    7.5731    6.9460    0.0000 C   0  0  1  0  0  0
    6.8649    7.3537    0.0000 C   0  0
    6.1564    6.9460    0.0000 O   0  0
    7.1637    6.2378    0.0000 O   0  0
    8.2816    7.3550    0.0000 C   0  0
    8.9900    6.9460    0.0000 O   0  0
   10.7437    6.9290    0.0000 O   0  0
   11.4521    6.5200    0.0000 C   0  0
   12.1606    6.9290    0.0000 C   0  0
   12.8689    6.5200    0.0000 N   0  3
   13.5774    6.9290    0.0000 C   0  0
   12.8689    5.7019    0.0000 C   0  0
   13.5774    6.1110    0.0000 C   0  0
    9.9979    7.2325    0.0000 P   0  0
    9.6371    6.6071    0.0000 O   0  5
    9.9979    7.9785    0.0000 O   0  0
    6.4217    5.8190    0.0000 C   0  0
    6.4217    5.0000    0.0000 O   0  0
    5.7134    6.2283    0.0000 C   0  0
    5.0000    5.7219    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  2  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050088

> <Synonyms>
LMGP01050088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050088

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)C=C

> <MMDid>
26396

> <Molecular_Formula>
C11H22NO7P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.113391

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    8.2874    6.9462    0.0000 C   0  0  1  0  0  0
    7.5791    7.3540    0.0000 C   0  0
    6.8705    6.9462    0.0000 O   0  0
    7.8780    6.2379    0.0000 O   0  0
    8.9960    7.3553    0.0000 C   0  0
    9.7045    6.9462    0.0000 O   0  0
   11.4583    6.9292    0.0000 O   0  0
   12.1667    6.5202    0.0000 C   0  0
   12.8753    6.9292    0.0000 C   0  0
   13.5837    6.5202    0.0000 N   0  3
   14.2923    6.9292    0.0000 C   0  0
   13.5837    5.7020    0.0000 C   0  0
   14.2923    6.1111    0.0000 C   0  0
   10.7125    7.2328    0.0000 P   0  0
   10.3516    6.6073    0.0000 O   0  5
   10.7125    7.9788    0.0000 O   0  0
    7.1359    5.8191    0.0000 C   0  0
    7.1359    5.0000    0.0000 O   0  0
    6.4275    6.2284    0.0000 C   0  0
    5.7140    5.7219    0.0000 C   0  0
    5.0000    6.1315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050089

> <Synonyms>
LMGP01050089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050089

> <Canonical_Smiles>
CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26397

> <Molecular_Formula>
C12H26NO7P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.144691

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    8.2874    6.9462    0.0000 C   0  0
    7.5791    7.3540    0.0000 C   0  0
    6.8705    6.9462    0.0000 O   0  0
    7.8780    6.2379    0.0000 O   0  0
    8.9960    7.3553    0.0000 C   0  0
    9.7045    6.9462    0.0000 O   0  0
   11.4583    6.9292    0.0000 O   0  0
   12.1667    6.5202    0.0000 C   0  0
   12.8753    6.9292    0.0000 C   0  0
   13.5837    6.5202    0.0000 N   0  3
   14.2923    6.9292    0.0000 C   0  0
   13.5837    5.7020    0.0000 C   0  0
   14.2923    6.1111    0.0000 C   0  0
   10.7125    7.2328    0.0000 P   0  0
   10.3516    6.6073    0.0000 O   0  5
   10.7125    7.9788    0.0000 O   0  0
    7.1359    5.8191    0.0000 C   0  0
    7.1359    5.0000    0.0000 O   0  0
    6.4275    6.2284    0.0000 C   0  0
    5.7140    5.7219    0.0000 C   0  0
    5.0000    6.1315    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050090

> <Synonyms>
LMGP01050090

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050090

> <Canonical_Smiles>
CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26398

> <Molecular_Formula>
C12H26NO7P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.144691

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    9.0019    6.9464    0.0000 C   0  0  1  0  0  0
    8.2934    7.3542    0.0000 C   0  0
    7.5848    6.9464    0.0000 O   0  0
    8.5924    6.2380    0.0000 O   0  0
    9.7105    7.3555    0.0000 C   0  0
   10.4190    6.9464    0.0000 O   0  0
   12.1732    6.9294    0.0000 O   0  0
   12.8817    6.5203    0.0000 C   0  0
   13.5904    6.9294    0.0000 C   0  0
   14.2989    6.5203    0.0000 N   0  3
   15.0075    6.9294    0.0000 C   0  0
   14.2989    5.7021    0.0000 C   0  0
   15.0075    6.1112    0.0000 C   0  0
   11.4272    7.2330    0.0000 P   0  0
   11.0663    6.6075    0.0000 O   0  5
   11.4272    7.9791    0.0000 O   0  0
    7.8502    5.8192    0.0000 C   0  0
    7.8502    5.0000    0.0000 O   0  0
    7.1418    6.2285    0.0000 C   0  0
    6.4282    5.7220    0.0000 C   0  0
    5.7141    6.1316    0.0000 C   0  0
    5.0000    5.7220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050091

> <Synonyms>
LMGP01050091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050091

> <Canonical_Smiles>
CCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26399

> <Molecular_Formula>
C13H28NO7P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.160341

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    9.0019    6.9464    0.0000 C   0  0
    8.2934    7.3542    0.0000 C   0  0
    7.5848    6.9464    0.0000 O   0  0
    8.5924    6.2380    0.0000 O   0  0
    9.7105    7.3555    0.0000 C   0  0
   10.4190    6.9464    0.0000 O   0  0
   12.1732    6.9294    0.0000 O   0  0
   12.8817    6.5203    0.0000 C   0  0
   13.5904    6.9294    0.0000 C   0  0
   14.2989    6.5203    0.0000 N   0  3
   15.0075    6.9294    0.0000 C   0  0
   14.2989    5.7021    0.0000 C   0  0
   15.0075    6.1112    0.0000 C   0  0
   11.4272    7.2330    0.0000 P   0  0
   11.0663    6.6075    0.0000 O   0  5
   11.4272    7.9791    0.0000 O   0  0
    7.8502    5.8192    0.0000 C   0  0
    7.8502    5.0000    0.0000 O   0  0
    7.1418    6.2285    0.0000 C   0  0
    6.4282    5.7220    0.0000 C   0  0
    5.7141    6.1316    0.0000 C   0  0
    5.0000    5.7220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050092

> <Synonyms>
LMGP01050092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050092

> <Canonical_Smiles>
CCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26400

> <Molecular_Formula>
C13H28NO7P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.160341

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    9.7165    6.9466    0.0000 C   0  0  1  0  0  0
    9.0080    7.3545    0.0000 C   0  0
    8.2993    6.9466    0.0000 O   0  0
    9.3069    6.2382    0.0000 O   0  0
   10.4252    7.3558    0.0000 C   0  0
   11.1338    6.9466    0.0000 O   0  0
   12.8881    6.9296    0.0000 O   0  0
   13.5967    6.5205    0.0000 C   0  0
   14.3054    6.9296    0.0000 C   0  0
   15.0140    6.5205    0.0000 N   0  3
   15.7227    6.9296    0.0000 C   0  0
   15.0140    5.7022    0.0000 C   0  0
   15.7227    6.1113    0.0000 C   0  0
   12.1421    7.2332    0.0000 P   0  0
   11.7811    6.6076    0.0000 O   0  5
   12.1421    7.9795    0.0000 O   0  0
    8.5647    5.8193    0.0000 C   0  0
    8.5647    5.0000    0.0000 O   0  0
    7.8562    6.2286    0.0000 C   0  0
    7.1425    5.7221    0.0000 C   0  0
    6.4283    6.1317    0.0000 C   0  0
    5.7142    5.7221    0.0000 C   0  0
    5.0000    6.1317    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050093

> <Synonyms>
LMGP01050093

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050093

> <Canonical_Smiles>
CCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26401

> <Molecular_Formula>
C14H30NO7P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.175991

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    9.7165    6.9466    0.0000 C   0  0
    9.0080    7.3545    0.0000 C   0  0
    8.2993    6.9466    0.0000 O   0  0
    9.3069    6.2382    0.0000 O   0  0
   10.4252    7.3558    0.0000 C   0  0
   11.1338    6.9466    0.0000 O   0  0
   12.8881    6.9296    0.0000 O   0  0
   13.5967    6.5205    0.0000 C   0  0
   14.3054    6.9296    0.0000 C   0  0
   15.0140    6.5205    0.0000 N   0  3
   15.7227    6.9296    0.0000 C   0  0
   15.0140    5.7022    0.0000 C   0  0
   15.7227    6.1113    0.0000 C   0  0
   12.1421    7.2332    0.0000 P   0  0
   11.7811    6.6076    0.0000 O   0  5
   12.1421    7.9795    0.0000 O   0  0
    8.5647    5.8193    0.0000 C   0  0
    8.5647    5.0000    0.0000 O   0  0
    7.8562    6.2286    0.0000 C   0  0
    7.1425    5.7221    0.0000 C   0  0
    6.4283    6.1317    0.0000 C   0  0
    5.7142    5.7221    0.0000 C   0  0
    5.0000    6.1317    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050094

> <Synonyms>
LMGP01050094

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050094

> <Canonical_Smiles>
CCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26402

> <Molecular_Formula>
C14H30NO7P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.175991

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.4311    6.9467    0.0000 C   0  0  1  0  0  0
    9.7225    7.3546    0.0000 C   0  0
    9.0137    6.9467    0.0000 O   0  0
   10.0215    6.2383    0.0000 O   0  0
   11.1399    7.3559    0.0000 C   0  0
   11.8485    6.9467    0.0000 O   0  0
   13.6029    6.9298    0.0000 O   0  0
   14.3116    6.5206    0.0000 C   0  0
   15.0204    6.9298    0.0000 C   0  0
   15.7290    6.5206    0.0000 N   0  3
   16.4378    6.9298    0.0000 C   0  0
   15.7290    5.7022    0.0000 C   0  0
   16.4378    6.1114    0.0000 C   0  0
   12.8569    7.2334    0.0000 P   0  0
   12.4959    6.6078    0.0000 O   0  5
   12.8569    7.9797    0.0000 O   0  0
    9.2791    5.8194    0.0000 C   0  0
    9.2791    5.0000    0.0000 O   0  0
    8.5706    6.2287    0.0000 C   0  0
    7.8569    5.7222    0.0000 C   0  0
    7.1426    6.1318    0.0000 C   0  0
    6.4284    5.7222    0.0000 C   0  0
    5.7142    6.1318    0.0000 C   0  0
    5.0000    5.7222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050095

> <Synonyms>
LMGP01050095

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050095

> <Canonical_Smiles>
CCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26403

> <Molecular_Formula>
C15H32NO7P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.191641

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.4311    6.9467    0.0000 C   0  0
    9.7225    7.3546    0.0000 C   0  0
    9.0137    6.9467    0.0000 O   0  0
   10.0215    6.2383    0.0000 O   0  0
   11.1399    7.3559    0.0000 C   0  0
   11.8485    6.9467    0.0000 O   0  0
   13.6029    6.9298    0.0000 O   0  0
   14.3116    6.5206    0.0000 C   0  0
   15.0204    6.9298    0.0000 C   0  0
   15.7290    6.5206    0.0000 N   0  3
   16.4378    6.9298    0.0000 C   0  0
   15.7290    5.7022    0.0000 C   0  0
   16.4378    6.1114    0.0000 C   0  0
   12.8569    7.2334    0.0000 P   0  0
   12.4959    6.6078    0.0000 O   0  5
   12.8569    7.9797    0.0000 O   0  0
    9.2791    5.8194    0.0000 C   0  0
    9.2791    5.0000    0.0000 O   0  0
    8.5706    6.2287    0.0000 C   0  0
    7.8569    5.7222    0.0000 C   0  0
    7.1426    6.1318    0.0000 C   0  0
    6.4284    5.7222    0.0000 C   0  0
    5.7142    6.1318    0.0000 C   0  0
    5.0000    5.7222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050096

> <Synonyms>
LMGP01050096

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050096

> <Canonical_Smiles>
CCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26404

> <Molecular_Formula>
C15H32NO7P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.191641

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   11.1458    6.9469    0.0000 C   0  0
   10.4372    7.3548    0.0000 C   0  0
    9.7284    6.9469    0.0000 O   0  0
   10.7362    6.2384    0.0000 O   0  0
   11.8546    7.3561    0.0000 C   0  0
   12.5634    6.9469    0.0000 O   0  0
   14.3179    6.9299    0.0000 O   0  0
   15.0266    6.5207    0.0000 C   0  0
   15.7355    6.9299    0.0000 C   0  0
   16.4442    6.5207    0.0000 N   0  3
   17.1530    6.9299    0.0000 C   0  0
   16.4442    5.7023    0.0000 C   0  0
   17.1530    6.1115    0.0000 C   0  0
   13.5718    7.2336    0.0000 P   0  0
   13.2108    6.6079    0.0000 O   0  5
   13.5718    7.9799    0.0000 O   0  0
    9.9939    5.8194    0.0000 C   0  0
    9.9939    5.0000    0.0000 O   0  0
    9.2852    6.2288    0.0000 C   0  0
    8.5715    5.7222    0.0000 C   0  0
    7.8571    6.1319    0.0000 C   0  0
    7.1428    5.7222    0.0000 C   0  0
    6.4285    6.1319    0.0000 C   0  0
    5.7143    5.7222    0.0000 C   0  0
    5.0000    6.1319    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050097

> <Synonyms>
LMGP01050097

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050097

> <Canonical_Smiles>
CCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26405

> <Molecular_Formula>
C16H34NO7P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.207291

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   11.8605    6.9470    0.0000 C   0  0
   11.1518    7.3550    0.0000 C   0  0
   10.4430    6.9470    0.0000 O   0  0
   11.4508    6.2385    0.0000 O   0  0
   12.5694    7.3563    0.0000 C   0  0
   13.2781    6.9470    0.0000 O   0  0
   15.0329    6.9301    0.0000 O   0  0
   15.7417    6.5208    0.0000 C   0  0
   16.4505    6.9301    0.0000 C   0  0
   17.1593    6.5208    0.0000 N   0  3
   17.8682    6.9301    0.0000 C   0  0
   17.1593    5.7023    0.0000 C   0  0
   17.8682    6.1116    0.0000 C   0  0
   14.2867    7.2338    0.0000 P   0  0
   13.9257    6.6080    0.0000 O   0  5
   14.2867    7.9801    0.0000 O   0  0
   10.7084    5.8195    0.0000 C   0  0
   10.7084    5.0000    0.0000 O   0  0
    9.9998    6.2289    0.0000 C   0  0
    9.2859    5.7223    0.0000 C   0  0
    8.5716    6.1320    0.0000 C   0  0
    7.8573    5.7223    0.0000 C   0  0
    7.1430    6.1320    0.0000 C   0  0
    6.4286    5.7223    0.0000 C   0  0
    5.7143    6.1320    0.0000 C   0  0
    5.0000    5.7223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050098

> <Synonyms>
LMGP01050098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050098

> <Canonical_Smiles>
CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26406

> <Molecular_Formula>
C17H36NO7P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.222941

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   13.5935    6.2495    0.0000 C   0  0  1  0  0  0
   12.8821    6.6590    0.0000 C   0  0
   12.1706    6.2495    0.0000 O   0  0
   13.1823    5.5382    0.0000 O   0  0
   14.3050    6.6603    0.0000 C   0  0
   15.0164    6.2495    0.0000 O   0  0
   16.7777    6.2325    0.0000 O   0  0
   17.4892    5.8216    0.0000 C   0  0
   18.2007    6.2325    0.0000 C   0  0
   18.9122    5.8216    0.0000 N   0  3
   19.6237    6.2325    0.0000 C   0  0
   18.9122    5.0000    0.0000 C   0  0
   19.6237    5.4109    0.0000 C   0  0
   16.0288    6.5373    0.0000 P   0  0
   15.6664    5.9091    0.0000 O   0  5
   16.0288    7.2865    0.0000 O   0  0
   11.4533    6.6593    0.0000 C   0  0
   10.7363    6.2500    0.0000 C   0  0
   10.0192    6.6593    0.0000 C   0  0
    9.3022    6.2500    0.0000 C   0  0
    8.5851    6.6593    0.0000 C   0  0
    7.8681    6.2500    0.0000 C   0  0
    7.1511    6.6593    0.0000 C   0  0
    6.4341    6.2500    0.0000 C   0  0
    5.7170    6.6593    0.0000 C   0  0
    5.0000    6.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050099

> <Synonyms>
LMGP01050099

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050099

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)COCCCCCCCCC=C

> <MMDid>
26407

> <Molecular_Formula>
C18H38NO6P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.243676

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.9470    6.2545    0.0000 C   0  0  1  0  0  0
   17.2328    6.6656    0.0000 C   0  0
   16.5185    6.2545    0.0000 O   0  0
   17.5342    5.5403    0.0000 O   0  0
   18.6615    6.6669    0.0000 C   0  0
   19.3758    6.2545    0.0000 O   0  0
   21.1441    6.2374    0.0000 O   0  0
   21.8584    5.8249    0.0000 C   0  0
   22.5728    6.2374    0.0000 C   0  0
   23.2871    5.8249    0.0000 N   0  3
   24.0015    6.2374    0.0000 C   0  0
   23.2871    5.0000    0.0000 C   0  0
   24.0015    5.4125    0.0000 C   0  0
   20.3921    6.5435    0.0000 P   0  0
   20.0283    5.9128    0.0000 O   0  5
   20.3921    7.2956    0.0000 O   0  0
   15.7984    6.6659    0.0000 C   0  0
   15.0785    6.2550    0.0000 C   0  0
   14.3586    6.6659    0.0000 C   0  0
   13.6387    6.2550    0.0000 C   0  0
   12.9188    6.6659    0.0000 C   0  0
   12.1989    6.2550    0.0000 C   0  0
   11.4791    6.6659    0.0000 C   0  0
   10.7592    6.2550    0.0000 C   0  0
   10.0393    6.6659    0.0000 C   0  0
    9.3193    6.2550    0.0000 C   0  0
    8.5994    6.6659    0.0000 C   0  0
    7.8795    6.6659    0.0000 C   0  0
    7.1597    6.2550    0.0000 C   0  0
    6.4398    6.6659    0.0000 C   0  0
    5.7199    6.2550    0.0000 C   0  0
    5.0000    6.6659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050100

> <Synonyms>
LMGP01050100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050100

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26408

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0  1  0  0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050101

> <Synonyms>
LMGP01050101

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050101

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26409

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050102

> <Synonyms>
LMGP01050102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050102

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26410

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.9470    6.2545    0.0000 C   0  0  1  0  0  0
   17.2328    6.6656    0.0000 C   0  0
   16.5185    6.2545    0.0000 O   0  0
   17.5342    5.5403    0.0000 O   0  0
   18.6615    6.6669    0.0000 C   0  0
   19.3758    6.2545    0.0000 O   0  0
   21.1441    6.2374    0.0000 O   0  0
   21.8584    5.8249    0.0000 C   0  0
   22.5728    6.2374    0.0000 C   0  0
   23.2871    5.8249    0.0000 N   0  3
   24.0015    6.2374    0.0000 C   0  0
   23.2871    5.0000    0.0000 C   0  0
   24.0015    5.4125    0.0000 C   0  0
   20.3921    6.5435    0.0000 P   0  0
   20.0283    5.9128    0.0000 O   0  5
   20.3921    7.2956    0.0000 O   0  0
   15.7984    6.6659    0.0000 C   0  0
   15.0785    6.2550    0.0000 C   0  0
   14.3586    6.6659    0.0000 C   0  0
   13.6387    6.2550    0.0000 C   0  0
   12.9188    6.6659    0.0000 C   0  0
   12.1989    6.2550    0.0000 C   0  0
   11.4791    6.6659    0.0000 C   0  0
   10.7592    6.2550    0.0000 C   0  0
   10.0393    6.6659    0.0000 C   0  0
    9.3193    6.6659    0.0000 C   0  0
    8.5994    6.2550    0.0000 C   0  0
    7.8795    6.6659    0.0000 C   0  0
    7.1597    6.2550    0.0000 C   0  0
    6.4398    6.6659    0.0000 C   0  0
    5.7199    6.2550    0.0000 C   0  0
    5.0000    6.6659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050103

> <Synonyms>
LMGP01050103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050103

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26411

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.9470    6.2545    0.0000 C   0  0
   17.2328    6.6656    0.0000 C   0  0
   16.5185    6.2545    0.0000 O   0  0
   17.5342    5.5403    0.0000 O   0  0
   18.6615    6.6669    0.0000 C   0  0
   19.3758    6.2545    0.0000 O   0  0
   21.1441    6.2374    0.0000 O   0  0
   21.8584    5.8249    0.0000 C   0  0
   22.5728    6.2374    0.0000 C   0  0
   23.2871    5.8249    0.0000 N   0  3
   24.0015    6.2374    0.0000 C   0  0
   23.2871    5.0000    0.0000 C   0  0
   24.0015    5.4125    0.0000 C   0  0
   20.3921    6.5435    0.0000 P   0  0
   20.0283    5.9128    0.0000 O   0  5
   20.3921    7.2956    0.0000 O   0  0
   15.7984    6.6659    0.0000 C   0  0
   15.0785    6.2550    0.0000 C   0  0
   14.3586    6.6659    0.0000 C   0  0
   13.6387    6.2550    0.0000 C   0  0
   12.9188    6.6659    0.0000 C   0  0
   12.1989    6.2550    0.0000 C   0  0
   11.4791    6.6659    0.0000 C   0  0
   10.7592    6.2550    0.0000 C   0  0
   10.0393    6.6659    0.0000 C   0  0
    9.3193    6.6659    0.0000 C   0  0
    8.5994    6.2550    0.0000 C   0  0
    7.8795    6.6659    0.0000 C   0  0
    7.1597    6.2550    0.0000 C   0  0
    6.4398    6.6659    0.0000 C   0  0
    5.7199    6.2550    0.0000 C   0  0
    5.0000    6.6659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050104

> <Synonyms>
LMGP01050104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050104

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26412

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050105

> <Synonyms>
LMGP01050105

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050105

> <Canonical_Smiles>
CCCCCC=C=CCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26413

> <Molecular_Formula>
C24H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.321926

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050106

> <Synonyms>
LMGP01050106

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050106

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26414

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050107

> <Synonyms>
LMGP01050107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050107

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCOC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26415

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050108

> <Synonyms>
LMGP01050108

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050108

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26416

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050109

> <Synonyms>
LMGP01050109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050109

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26417

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050110

> <Synonyms>
LMGP01050110

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050110

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26418

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050112

> <Synonyms>
LMGP01050112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050112

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26419

> <Molecular_Formula>
C26H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.353226

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.1663    6.2495    0.0000 C   0  0
   16.4551    6.6591    0.0000 C   0  0
   15.7435    6.2495    0.0000 O   0  0
   15.0322    6.6591    0.0000 C   0  0
   15.0322    7.4813    0.0000 O   0  0
   16.7551    5.5382    0.0000 O   0  0
   14.3209    6.2495    0.0000 C   0  0
   17.8779    6.6604    0.0000 C   0  0
   18.5894    6.2495    0.0000 O   0  0
   20.3506    6.2324    0.0000 O   0  0
   21.0621    5.8216    0.0000 C   0  0
   21.7736    6.2324    0.0000 C   0  0
   22.4851    5.8216    0.0000 N   0  3
   23.1967    6.2324    0.0000 C   0  0
   22.4851    5.0000    0.0000 C   0  0
   23.1967    5.4108    0.0000 C   0  0
   19.6017    6.5374    0.0000 P   0  0
   19.2393    5.9092    0.0000 O   0  5
   19.6017    7.2864    0.0000 O   0  0
   13.6042    6.6604    0.0000 C   0  0
   12.8873    6.2495    0.0000 C   0  0
   12.1702    6.6604    0.0000 C   0  0
   11.4532    6.2495    0.0000 C   0  0
   10.7362    6.6604    0.0000 C   0  0
   10.0192    6.2495    0.0000 C   0  0
    9.3022    6.6604    0.0000 C   0  0
    8.5851    6.2495    0.0000 C   0  0
    7.8681    6.6604    0.0000 C   0  0
    7.1510    6.2495    0.0000 C   0  0
    6.4341    6.6604    0.0000 C   0  0
    5.7170    6.2495    0.0000 C   0  0
    5.0000    6.6604    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01050117

> <Synonyms>
LMGP01050117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01050117

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26420

> <Molecular_Formula>
C23H48NO7P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.316841

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   15.0269    6.2494    0.0000 C   0  0
   14.3156    6.6589    0.0000 C   0  0
   13.6040    6.2494    0.0000 O   0  0
   14.6157    5.5381    0.0000 O   0  0
   15.7384    6.6602    0.0000 C   0  0
   16.4498    6.2494    0.0000 O   0  0
   18.2110    6.2324    0.0000 O   0  0
   18.9224    5.8215    0.0000 C   0  0
   19.6339    6.2324    0.0000 C   0  0
   20.3453    5.8215    0.0000 N   0  3
   21.0568    6.2324    0.0000 C   0  0
   20.3453    5.0000    0.0000 C   0  0
   21.0568    5.4109    0.0000 C   0  0
   17.4620    6.5372    0.0000 P   0  0
   17.0997    5.9091    0.0000 O   0  5
   17.4620    7.2864    0.0000 O   0  0
   12.8869    6.6592    0.0000 C   0  0
   12.1699    6.2499    0.0000 C   0  0
   11.4529    6.6592    0.0000 C   0  0
   10.7359    6.2499    0.0000 C   0  0
   10.0189    6.6592    0.0000 C   0  0
    9.3019    6.2499    0.0000 C   0  0
    8.5849    6.6592    0.0000 C   0  0
    7.8679    6.2499    0.0000 C   0  0
    7.1510    6.6592    0.0000 C   0  0
    6.4340    6.2499    0.0000 C   0  0
    5.7170    6.6592    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060006

> <Synonyms>
LMGP01060006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060006

> <Canonical_Smiles>
CCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26421

> <Molecular_Formula>
C20H44NO6P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.290626

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.4604    6.2494    0.0000 C   0  0  1  0  0  0
   15.7491    6.6589    0.0000 C   0  0
   15.0376    6.2494    0.0000 O   0  0
   16.0492    5.5381    0.0000 O   0  0
   17.1719    6.6601    0.0000 C   0  0
   17.8833    6.2494    0.0000 O   0  0
   19.6444    6.2324    0.0000 O   0  0
   20.3557    5.8215    0.0000 C   0  0
   21.0672    6.2324    0.0000 C   0  0
   21.7786    5.8215    0.0000 N   0  3
   22.4901    6.2324    0.0000 C   0  0
   21.7786    5.0000    0.0000 C   0  0
   22.4901    5.4109    0.0000 C   0  0
   18.8955    6.5372    0.0000 P   0  0
   18.5331    5.9090    0.0000 O   0  5
   18.8955    7.2863    0.0000 O   0  0
   14.3205    6.6591    0.0000 C   0  0
   13.6035    6.2499    0.0000 C   0  0
   12.8866    6.6591    0.0000 C   0  0
   12.1696    6.2499    0.0000 C   0  0
   11.4526    6.6591    0.0000 C   0  0
   10.7356    6.2499    0.0000 C   0  0
   10.0187    6.6591    0.0000 C   0  0
    9.3017    6.2499    0.0000 C   0  0
    8.5848    6.6591    0.0000 C   0  0
    7.8678    6.2499    0.0000 C   0  0
    7.1509    6.6591    0.0000 C   0  0
    6.4339    6.2499    0.0000 C   0  0
    5.7170    6.6591    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060007

> <Synonyms>
LMGP01060007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060007

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26422

> <Molecular_Formula>
C22H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.321926

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.4604    6.2494    0.0000 C   0  0
   15.7491    6.6589    0.0000 C   0  0
   15.0376    6.2494    0.0000 O   0  0
   16.0492    5.5381    0.0000 O   0  0
   17.1719    6.6601    0.0000 C   0  0
   17.8833    6.2494    0.0000 O   0  0
   19.6444    6.2324    0.0000 O   0  0
   20.3557    5.8215    0.0000 C   0  0
   21.0672    6.2324    0.0000 C   0  0
   21.7786    5.8215    0.0000 N   0  3
   22.4901    6.2324    0.0000 C   0  0
   21.7786    5.0000    0.0000 C   0  0
   22.4901    5.4109    0.0000 C   0  0
   18.8955    6.5372    0.0000 P   0  0
   18.5331    5.9090    0.0000 O   0  5
   18.8955    7.2863    0.0000 O   0  0
   14.3205    6.6591    0.0000 C   0  0
   13.6035    6.2499    0.0000 C   0  0
   12.8866    6.6591    0.0000 C   0  0
   12.1696    6.2499    0.0000 C   0  0
   11.4526    6.6591    0.0000 C   0  0
   10.7356    6.2499    0.0000 C   0  0
   10.0187    6.6591    0.0000 C   0  0
    9.3017    6.2499    0.0000 C   0  0
    8.5848    6.6591    0.0000 C   0  0
    7.8678    6.2499    0.0000 C   0  0
    7.1509    6.6591    0.0000 C   0  0
    6.4339    6.2499    0.0000 C   0  0
    5.7170    6.6591    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060008

> <Synonyms>
LMGP01060008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060008

> <Canonical_Smiles>
CCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26423

> <Molecular_Formula>
C22H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.321926

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   17.1773    6.2494    0.0000 C   0  0  1  0  0  0
   16.4660    6.6588    0.0000 C   0  0
   15.7546    6.2494    0.0000 O   0  0
   16.7662    5.5381    0.0000 O   0  0
   17.8888    6.6601    0.0000 C   0  0
   18.6001    6.2494    0.0000 O   0  0
   20.3613    6.2323    0.0000 O   0  0
   21.0727    5.8215    0.0000 C   0  0
   21.7841    6.2323    0.0000 C   0  0
   22.4955    5.8215    0.0000 N   0  3
   23.2069    6.2323    0.0000 C   0  0
   22.4955    5.0000    0.0000 C   0  0
   23.2069    5.4108    0.0000 C   0  0
   19.6124    6.5371    0.0000 P   0  0
   19.2499    5.9090    0.0000 O   0  5
   19.6124    7.2863    0.0000 O   0  0
   15.0373    6.6591    0.0000 C   0  0
   14.3204    6.2499    0.0000 C   0  0
   13.6035    6.6591    0.0000 C   0  0
   12.8865    6.2499    0.0000 C   0  0
   12.1696    6.6591    0.0000 C   0  0
   11.4526    6.2499    0.0000 C   0  0
   10.7356    6.6591    0.0000 C   0  0
   10.0187    6.2499    0.0000 C   0  0
    9.3017    6.6591    0.0000 C   0  0
    8.5848    6.2499    0.0000 C   0  0
    7.8679    6.6591    0.0000 C   0  0
    7.1509    6.2499    0.0000 C   0  0
    6.4339    6.6591    0.0000 C   0  0
    5.7169    6.2499    0.0000 C   0  0
    5.0000    6.6591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060009

> <Synonyms>
LMGP01060009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26424

> <Molecular_Formula>
C23H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0  1  0  0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060010

> <Synonyms>
LMGP01060010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26425

> <Molecular_Formula>
C24H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.353226

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0  2  0  0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060011

> <Synonyms>
LMGP01060011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26426

> <Molecular_Formula>
C24H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.353226

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   18.6100    6.2493    0.0000 C   0  0  1  0  0  0
   17.8988    6.6588    0.0000 C   0  0
   17.1874    6.2493    0.0000 O   0  0
   18.1989    5.5381    0.0000 O   0  0
   19.3215    6.6600    0.0000 C   0  0
   20.0328    6.2493    0.0000 O   0  0
   21.7937    6.2323    0.0000 O   0  0
   22.5051    5.8215    0.0000 C   0  0
   23.2165    6.2323    0.0000 C   0  0
   23.9278    5.8215    0.0000 N   0  3
   24.6393    6.2323    0.0000 C   0  0
   23.9278    5.0000    0.0000 C   0  0
   24.6393    5.4108    0.0000 C   0  0
   21.0449    6.5371    0.0000 P   0  0
   20.6825    5.9090    0.0000 O   0  5
   21.0449    7.2860    0.0000 O   0  0
   16.4703    6.6591    0.0000 C   0  0
   15.7535    6.2498    0.0000 C   0  0
   15.0365    6.6591    0.0000 C   0  0
   14.3196    6.2498    0.0000 C   0  0
   13.6027    6.6591    0.0000 C   0  0
   12.8858    6.2498    0.0000 C   0  0
   12.1689    6.6591    0.0000 C   0  0
   11.4521    6.2498    0.0000 C   0  0
   10.7352    6.6591    0.0000 C   0  0
   10.0183    6.2498    0.0000 C   0  0
    9.3014    6.6591    0.0000 C   0  0
    8.5845    6.2498    0.0000 C   0  0
    7.8675    6.6591    0.0000 C   0  0
    7.1507    6.2498    0.0000 C   0  0
    6.4338    6.6591    0.0000 C   0  0
    5.7169    6.2498    0.0000 C   0  0
    5.0000    6.6591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060013

> <Synonyms>
LMGP01060013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26427

> <Molecular_Formula>
C25H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  2  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  1
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060015

> <Synonyms>
LMGP01060015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26428

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060016

> <Synonyms>
LMGP01060016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060016

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26429

> <Molecular_Formula>
C26H56NO6P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.384526

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   19.2778    6.1857    0.0000 C   0  0  1  0  0  0
   18.6028    6.5743    0.0000 C   0  0
   17.9276    6.1857    0.0000 O   0  0
   18.8876    5.5107    0.0000 O   0  0
   19.9530    6.5755    0.0000 C   0  0
   20.6281    6.1857    0.0000 O   0  0
   22.2994    6.1695    0.0000 O   0  0
   22.9745    5.7796    0.0000 C   0  0
   23.6497    6.1695    0.0000 C   0  0
   24.3248    5.7796    0.0000 N   0  3
   25.0000    6.1695    0.0000 C   0  0
   24.3248    5.0000    0.0000 C   0  0
   25.0000    5.3899    0.0000 C   0  0
   21.5887    6.4588    0.0000 P   0  0
   21.2448    5.8627    0.0000 O   0  5
   21.5887    7.1697    0.0000 O   0  0
   17.2470    6.5745    0.0000 C   0  0
   16.5666    6.1861    0.0000 C   0  0
   15.8863    6.5745    0.0000 C   0  0
   15.2059    6.1861    0.0000 C   0  0
   14.5255    6.5745    0.0000 C   0  0
   13.8451    6.1861    0.0000 C   0  0
   13.1647    6.5745    0.0000 C   0  0
   12.4843    6.1861    0.0000 C   0  0
   11.8039    6.5745    0.0000 C   0  0
   11.1235    6.1861    0.0000 C   0  0
   10.4431    6.5745    0.0000 C   0  0
    9.7627    6.1861    0.0000 C   0  0
    9.0823    6.5745    0.0000 C   0  0
    8.4020    6.1861    0.0000 C   0  0
    7.7216    6.5745    0.0000 C   0  0
    7.0412    6.1861    0.0000 C   0  0
    6.3608    6.5745    0.0000 C   0  0
    5.6804    6.1861    0.0000 C   0  0
    5.0000    6.5745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060017

> <Synonyms>
LMGP01060017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26430

> <Molecular_Formula>
C27H58NO6P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.400176

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.4661    6.1467    0.0000 C   0  0
   18.8133    6.5225    0.0000 C   0  0
   18.1603    6.1467    0.0000 O   0  0
   19.0887    5.4939    0.0000 O   0  0
   20.1191    6.5237    0.0000 C   0  0
   20.7719    6.1467    0.0000 O   0  0
   22.3883    6.1310    0.0000 O   0  0
   23.0412    5.7540    0.0000 C   0  0
   23.6941    6.1310    0.0000 C   0  0
   24.3470    5.7540    0.0000 N   0  3
   25.0000    6.1310    0.0000 C   0  0
   24.3470    5.0000    0.0000 C   0  0
   25.0000    5.3771    0.0000 C   0  0
   21.7009    6.4108    0.0000 P   0  0
   21.3684    5.8343    0.0000 O   0  5
   21.7009    7.0983    0.0000 O   0  0
   17.5021    6.5227    0.0000 C   0  0
   16.8441    6.1471    0.0000 C   0  0
   16.1861    6.5227    0.0000 C   0  0
   15.5281    6.1471    0.0000 C   0  0
   14.8701    6.5227    0.0000 C   0  0
   14.2121    6.1471    0.0000 C   0  0
   13.5541    6.5227    0.0000 C   0  0
   12.8961    6.1471    0.0000 C   0  0
   12.2381    6.5227    0.0000 C   0  0
   11.5801    6.1471    0.0000 C   0  0
   10.9221    6.5227    0.0000 C   0  0
   10.2640    6.1471    0.0000 C   0  0
    9.6060    6.5227    0.0000 C   0  0
    8.9480    6.1471    0.0000 C   0  0
    8.2900    6.5227    0.0000 C   0  0
    7.6320    6.1471    0.0000 C   0  0
    6.9740    6.5227    0.0000 C   0  0
    6.3160    6.1471    0.0000 C   0  0
    5.6580    6.5227    0.0000 C   0  0
    5.0000    6.1471    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060018

> <Synonyms>
LMGP01060018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060018

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26431

> <Molecular_Formula>
C28H60NO6P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.415826

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    9.2922    6.2498    0.0000 C   0  0
    8.5807    6.6594    0.0000 C   0  0
    7.8690    6.2498    0.0000 O   0  0
    8.8809    5.5383    0.0000 O   0  0
   10.0039    6.6607    0.0000 C   0  0
   10.7155    6.2498    0.0000 O   0  0
   12.4772    6.2328    0.0000 O   0  0
   13.1888    5.8218    0.0000 C   0  0
   13.9005    6.2328    0.0000 C   0  0
   14.6121    5.8218    0.0000 N   0  3
   15.3238    6.2328    0.0000 C   0  0
   14.6121    5.0000    0.0000 C   0  0
   15.3238    5.4110    0.0000 C   0  0
   11.7280    6.5377    0.0000 P   0  0
   11.3655    5.9093    0.0000 O   0  5
   11.7280    7.2870    0.0000 O   0  0
    7.1516    6.6597    0.0000 C   0  0
    6.4344    6.2503    0.0000 C   0  0
    5.7172    6.6597    0.0000 C   0  0
    5.0000    6.2503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060019

> <Synonyms>
LMGP01060019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060019

> <Canonical_Smiles>
CCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26432

> <Molecular_Formula>
C12H28NO6P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.165426

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   10.0091    6.2497    0.0000 C   0  0  1  0  0  0
    9.2976    6.6593    0.0000 C   0  0
    8.5860    6.2497    0.0000 O   0  0
    9.5979    5.5383    0.0000 O   0  0
   10.7208    6.6606    0.0000 C   0  0
   11.4324    6.2497    0.0000 O   0  0
   13.1940    6.2327    0.0000 O   0  0
   13.9056    5.8217    0.0000 C   0  0
   14.6172    6.2327    0.0000 C   0  0
   15.3288    5.8217    0.0000 N   0  3
   16.0405    6.2327    0.0000 C   0  0
   15.3288    5.0000    0.0000 C   0  0
   16.0405    5.4110    0.0000 C   0  0
   12.4449    6.5376    0.0000 P   0  0
   12.0824    5.9093    0.0000 O   0  5
   12.4449    7.2869    0.0000 O   0  0
    7.8686    6.6596    0.0000 C   0  0
    7.1515    6.2502    0.0000 C   0  0
    6.4343    6.6596    0.0000 C   0  0
    5.7172    6.2502    0.0000 C   0  0
    5.0000    6.6596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060020

> <Synonyms>
LMGP01060020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060020

> <Canonical_Smiles>
CCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26433

> <Molecular_Formula>
C13H30NO6P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.181076

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   10.7260    6.2497    0.0000 C   0  0
   10.0146    6.6592    0.0000 C   0  0
    9.3029    6.2497    0.0000 O   0  0
   10.3148    5.5382    0.0000 O   0  0
   11.4377    6.6605    0.0000 C   0  0
   12.1492    6.2497    0.0000 O   0  0
   13.9109    6.2327    0.0000 O   0  0
   14.6224    5.8217    0.0000 C   0  0
   15.3341    6.2327    0.0000 C   0  0
   16.0456    5.8217    0.0000 N   0  3
   16.7573    6.2327    0.0000 C   0  0
   16.0456    5.0000    0.0000 C   0  0
   16.7573    5.4110    0.0000 C   0  0
   13.1617    6.5375    0.0000 P   0  0
   12.7992    5.9093    0.0000 O   0  5
   13.1617    7.2868    0.0000 O   0  0
    8.5856    6.6595    0.0000 C   0  0
    7.8685    6.2502    0.0000 C   0  0
    7.1514    6.6595    0.0000 C   0  0
    6.4342    6.2502    0.0000 C   0  0
    5.7171    6.6595    0.0000 C   0  0
    5.0000    6.2502    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060021

> <Synonyms>
LMGP01060021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060021

> <Canonical_Smiles>
CCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26434

> <Molecular_Formula>
C14H32NO6P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.196726

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
   15.7531    7.3632    0.0000 C   0  0  2  0  0  0
   15.0423    7.7724    0.0000 C   0  0
   14.3313    7.3632    0.0000 O   0  0
   16.4642    7.7737    0.0000 C   0  0
   17.1751    7.3632    0.0000 O   0  0
   18.9351    7.3461    0.0000 O   0  0
   19.6460    6.9356    0.0000 C   0  0
   20.3571    7.3461    0.0000 C   0  0
   21.0679    6.9356    0.0000 N   0  3
   21.7790    7.3461    0.0000 C   0  0
   21.0679    6.1146    0.0000 C   0  0
   21.7790    6.5251    0.0000 C   0  0
   18.1867    7.6508    0.0000 P   0  0
   17.8246    7.0230    0.0000 O   0  0
   18.1867    8.3993    0.0000 O   0  0
    8.9085    5.4142    0.0000 C   0  0
    8.1938    6.6524    0.0000 C   0  0
    7.4764    6.2396    0.0000 C   0  0
    7.4764    5.4142    0.0000 C   0  0
    8.1938    5.0000    0.0000 C   0  0
    6.6509    6.2396    0.0000 C   0  0
    6.6509    5.4142    0.0000 C   0  0
    5.8255    6.2396    0.0000 C   0  0
    5.8255    5.4142    0.0000 C   0  0
    5.0000    6.2396    0.0000 C   0  0
    5.0000    5.4142    0.0000 C   0  0
    8.9085    6.2396    0.0000 C   0  0
    9.6233    6.6524    0.0000 C   0  0
   10.3382    6.2396    0.0000 C   0  0
   11.0531    6.6524    0.0000 C   0  0
   11.7679    6.2396    0.0000 C   0  0
   12.4828    6.6524    0.0000 C   0  0
   13.1977    6.2396    0.0000 C   0  0
   13.9125    6.6524    0.0000 C   0  0
   14.6274    6.2396    0.0000 C   0  0
   15.3423    6.6524    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1 36  1  6
  4  1  1  0
  5  4  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  9 11  1  0
  9 12  1  0
 13  6  1  0
 13 14  1  0
 13 15  2  0
 13  5  1  0
 16 27  1  0
 27 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 20  1  0
 18 21  1  0
 21 22  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 24 22  1  0
 23 25  1  0
 25 26  1  0
 26 24  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
M  CHG  1   9   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01060026

> <Synonyms>
LMGP01060026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01060026

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26435

> <Molecular_Formula>
C28H53NO6P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
530.3616

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.4604    6.2494    0.0000 C   0  0  1  0  0  0
   15.7491    6.6589    0.0000 C   0  0
   15.0376    6.2494    0.0000 O   0  0
   16.0492    5.5381    0.0000 O   0  0
   17.1719    6.6601    0.0000 C   0  0
   17.8833    6.2494    0.0000 O   0  0
   19.6444    6.2324    0.0000 O   0  0
   20.3557    5.8215    0.0000 C   0  0
   21.0672    6.2324    0.0000 C   0  0
   21.7786    5.8215    0.0000 N   0  3
   22.4901    6.2324    0.0000 C   0  0
   21.7786    5.0000    0.0000 C   0  0
   22.4901    5.4109    0.0000 C   0  0
   18.8955    6.5372    0.0000 P   0  0
   18.5331    5.9090    0.0000 O   0  5
   18.8955    7.2863    0.0000 O   0  0
   14.3205    6.6591    0.0000 C   0  0
   13.6035    6.2499    0.0000 C   0  0
   12.8866    6.6591    0.0000 C   0  0
   12.1696    6.2499    0.0000 C   0  0
   11.4526    6.6591    0.0000 C   0  0
   10.7356    6.2499    0.0000 C   0  0
   10.0187    6.6591    0.0000 C   0  0
    9.3017    6.2499    0.0000 C   0  0
    8.5848    6.6591    0.0000 C   0  0
    7.8678    6.2499    0.0000 C   0  0
    7.1509    6.6591    0.0000 C   0  0
    6.4339    6.2499    0.0000 C   0  0
    5.7170    6.6591    0.0000 C   0  0
    5.0000    6.2499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070001

> <Synonyms>
LMGP01070001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070001

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26436

> <Molecular_Formula>
C22H46NO6P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.306276

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.5106    6.2549    0.0000 C   0  0  1  0  0  0
   15.7962    6.6662    0.0000 C   0  0
   15.0816    6.2549    0.0000 O   0  0
   16.0976    5.5405    0.0000 O   0  0
   17.2251    6.6675    0.0000 C   0  0
   17.9396    6.2549    0.0000 O   0  0
   19.7085    6.2378    0.0000 O   0  0
   20.4230    5.8251    0.0000 C   0  0
   21.1376    6.2378    0.0000 C   0  0
   21.8520    5.8251    0.0000 N   0  3
   22.5667    6.2378    0.0000 C   0  0
   21.8520    5.0000    0.0000 C   0  0
   22.5667    5.4127    0.0000 C   0  0
   18.9563    6.5439    0.0000 P   0  0
   18.5923    5.9130    0.0000 O   0  5
   18.9563    7.2964    0.0000 O   0  0
   14.3613    6.6665    0.0000 C   0  0
   13.6412    6.6665    0.0000 C   0  0
   12.9210    6.2554    0.0000 C   0  0
   12.2009    6.6665    0.0000 C   0  0
   11.4809    6.2554    0.0000 C   0  0
   10.7608    6.6665    0.0000 C   0  0
   10.0407    6.2554    0.0000 C   0  0
    9.3206    6.6665    0.0000 C   0  0
    8.6005    6.2554    0.0000 C   0  0
    7.8804    6.6665    0.0000 C   0  0
    7.1603    6.2554    0.0000 C   0  0
    6.4402    6.6665    0.0000 C   0  0
    5.7201    6.2554    0.0000 C   0  0
    5.0000    6.6665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070002

> <Synonyms>
LMGP01070002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070002

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26437

> <Molecular_Formula>
C22H46NO6P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.306276

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   17.2289    6.2547    0.0000 C   0  0  1  0  0  0
   16.5146    6.6659    0.0000 C   0  0
   15.8001    6.2547    0.0000 O   0  0
   16.8160    5.5404    0.0000 O   0  0
   17.9434    6.6672    0.0000 C   0  0
   18.6578    6.2547    0.0000 O   0  0
   20.4263    6.2376    0.0000 O   0  0
   21.1407    5.8250    0.0000 C   0  0
   21.8552    6.2376    0.0000 C   0  0
   22.5696    5.8250    0.0000 N   0  3
   23.2841    6.2376    0.0000 C   0  0
   22.5696    5.0000    0.0000 C   0  0
   23.2841    5.4126    0.0000 C   0  0
   19.6742    6.5437    0.0000 P   0  0
   19.3104    5.9129    0.0000 O   0  5
   19.6742    7.2960    0.0000 O   0  0
   15.0799    6.6662    0.0000 C   0  0
   14.3599    6.6662    0.0000 C   0  0
   13.6399    6.2552    0.0000 C   0  0
   12.9199    6.6662    0.0000 C   0  0
   12.2000    6.2552    0.0000 C   0  0
   11.4800    6.6662    0.0000 C   0  0
   10.7600    6.2552    0.0000 C   0  0
   10.0400    6.6662    0.0000 C   0  0
    9.3200    6.2552    0.0000 C   0  0
    8.6000    6.6662    0.0000 C   0  0
    7.8800    6.2552    0.0000 C   0  0
    7.1600    6.6662    0.0000 C   0  0
    6.4400    6.2552    0.0000 C   0  0
    5.7200    6.6662    0.0000 C   0  0
    5.0000    6.2552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070003

> <Synonyms>
LMGP01070003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070003

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26438

> <Molecular_Formula>
C23H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.321926

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0  1  0  0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070004

> <Synonyms>
LMGP01070004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070004

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26439

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.8935    6.2493    0.0000 C   0  0
   17.1822    6.6588    0.0000 C   0  0
   16.4708    6.2493    0.0000 O   0  0
   17.4823    5.5381    0.0000 O   0  0
   18.6049    6.6601    0.0000 C   0  0
   19.3163    6.2493    0.0000 O   0  0
   21.0772    6.2323    0.0000 O   0  0
   21.7886    5.8215    0.0000 C   0  0
   22.5000    6.2323    0.0000 C   0  0
   23.2114    5.8215    0.0000 N   0  3
   23.9228    6.2323    0.0000 C   0  0
   23.2114    5.0000    0.0000 C   0  0
   23.9228    5.4108    0.0000 C   0  0
   20.3284    6.5371    0.0000 P   0  0
   19.9661    5.9090    0.0000 O   0  5
   20.3284    7.2862    0.0000 O   0  0
   15.7537    6.6591    0.0000 C   0  0
   15.0367    6.2498    0.0000 C   0  0
   14.3199    6.6591    0.0000 C   0  0
   13.6030    6.2498    0.0000 C   0  0
   12.8861    6.6591    0.0000 C   0  0
   12.1691    6.2498    0.0000 C   0  0
   11.4522    6.6591    0.0000 C   0  0
   10.7353    6.2498    0.0000 C   0  0
   10.0184    6.6591    0.0000 C   0  0
    9.3014    6.2498    0.0000 C   0  0
    8.5845    6.6591    0.0000 C   0  0
    7.8677    6.2498    0.0000 C   0  0
    7.1508    6.6591    0.0000 C   0  0
    6.4338    6.2498    0.0000 C   0  0
    5.7169    6.6591    0.0000 C   0  0
    5.0000    6.2498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070005

> <Synonyms>
LMGP01070005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070005

> <Canonical_Smiles>
CCCCCCCCCCCCCC\C=C\OCC(O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26440

> <Molecular_Formula>
C24H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.337576

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   18.6647    6.2543    0.0000 C   0  0  1  0  0  0
   17.9507    6.6654    0.0000 C   0  0
   17.2364    6.2543    0.0000 O   0  0
   18.2520    5.5402    0.0000 O   0  0
   19.3790    6.6667    0.0000 C   0  0
   20.0932    6.2543    0.0000 O   0  0
   21.8612    6.2372    0.0000 O   0  0
   22.5754    5.8247    0.0000 C   0  0
   23.2896    6.2372    0.0000 C   0  0
   24.0038    5.8247    0.0000 N   0  3
   24.7181    6.2372    0.0000 C   0  0
   24.0038    5.0000    0.0000 C   0  0
   24.7181    5.4125    0.0000 C   0  0
   21.1094    6.5432    0.0000 P   0  0
   20.7456    5.9126    0.0000 O   0  5
   21.1094    7.2953    0.0000 O   0  0
   16.5164    6.6657    0.0000 C   0  0
   15.7966    6.6657    0.0000 C   0  0
   15.0768    6.2548    0.0000 C   0  0
   14.3571    6.6657    0.0000 C   0  0
   13.6373    6.2548    0.0000 C   0  0
   12.9175    6.6657    0.0000 C   0  0
   12.1977    6.2548    0.0000 C   0  0
   11.4779    6.6657    0.0000 C   0  0
   10.7582    6.2548    0.0000 C   0  0
   10.0385    6.6657    0.0000 C   0  0
    9.3187    6.2548    0.0000 C   0  0
    8.5989    6.6657    0.0000 C   0  0
    7.8791    6.2548    0.0000 C   0  0
    7.1593    6.6657    0.0000 C   0  0
    6.4396    6.2548    0.0000 C   0  0
    5.7198    6.6657    0.0000 C   0  0
    5.0000    6.2548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070007

> <Synonyms>
LMGP01070007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070007

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26441

> <Molecular_Formula>
C25H52NO6P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.353226

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.2279    0.0000 C   0  0
   15.5653    6.6300    0.0000 C   0  0
   14.8609    6.2279    0.0000 C   0  0
   14.1566    6.6300    0.0000 C   0  0
   13.4522    6.2279    0.0000 C   0  0
   12.7479    6.6300    0.0000 C   0  0
   12.0435    6.2279    0.0000 C   0  0
   11.3392    6.6300    0.0000 C   0  0
   10.6348    6.2279    0.0000 C   0  0
    9.9305    6.6300    0.0000 C   0  0
    9.2261    6.2279    0.0000 C   0  0
    8.5218    6.6300    0.0000 C   0  0
    7.8174    6.2279    0.0000 C   0  0
    7.1131    6.6300    0.0000 C   0  0
    6.4087    6.2279    0.0000 C   0  0
    5.7044    6.6300    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070008

> <Synonyms>
LMGP01070008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26442

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0763    6.2274    0.0000 C   0  0  1  0  0  0
   18.3775    6.6297    0.0000 C   0  0
   17.6785    6.2274    0.0000 O   0  0
   18.6724    5.5287    0.0000 O   0  0
   19.7753    6.6310    0.0000 C   0  0
   20.4741    6.2274    0.0000 O   0  0
   22.2043    6.2107    0.0000 O   0  0
   22.9032    5.8071    0.0000 C   0  0
   23.6022    6.2107    0.0000 C   0  0
   24.3010    5.8071    0.0000 N   0  3
   25.0000    6.2107    0.0000 C   0  0
   24.3010    5.0000    0.0000 C   0  0
   25.0000    5.4036    0.0000 C   0  0
   21.4686    6.5102    0.0000 P   0  0
   21.1126    5.8931    0.0000 O   0  5
   21.4686    7.2461    0.0000 O   0  0
   16.9740    6.6300    0.0000 C   0  0
   16.2696    6.6300    0.0000 C   0  0
   15.5653    6.2279    0.0000 C   0  0
   14.8609    6.6300    0.0000 C   0  0
   14.1566    6.2279    0.0000 C   0  0
   13.4522    6.6300    0.0000 C   0  0
   12.7479    6.2279    0.0000 C   0  0
   12.0435    6.6300    0.0000 C   0  0
   11.3392    6.2279    0.0000 C   0  0
   10.6348    6.6300    0.0000 C   0  0
    9.9305    6.2279    0.0000 C   0  0
    9.2261    6.6300    0.0000 C   0  0
    8.5218    6.2279    0.0000 C   0  0
    7.8174    6.6300    0.0000 C   0  0
    7.1131    6.2279    0.0000 C   0  0
    6.4087    6.6300    0.0000 C   0  0
    5.7044    6.2279    0.0000 C   0  0
    5.0000    6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  CHG  2  10   1  15  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01070009

> <Synonyms>
LMGP01070009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01070009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26443

> <Molecular_Formula>
C26H54NO6P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.368876

$$$$

  SciTegic01210910592D

 55 63  0  0  0  0            999 V2000
   10.0412    7.3627    0.0000 C   0  0
   10.7561    7.7754    0.0000 C   0  0
   11.4707    7.3627    0.0000 C   0  0
   12.1854    7.7754    0.0000 C   0  0
   12.9002    7.3627    0.0000 C   0  0
    5.1974    8.6007    0.0000 C   0  0
    5.1974    7.7754    0.0000 C   0  0
    6.0227    7.7754    0.0000 C   0  0
    6.0227    8.6007    0.0000 C   0  0
    6.8480    7.7754    0.0000 C   0  0
    6.8480    8.6007    0.0000 C   0  0
    7.6733    7.7754    0.0000 C   0  0
    7.6733    8.6007    0.0000 C   0  0
    8.4986    7.7754    0.0000 C   0  0
    8.4986    8.6007    0.0000 C   0  0
    9.3238    7.7754    0.0000 C   0  0
    9.3238    8.6007    0.0000 C   0  0
   17.1730    7.3627    0.0000 O   0  0
   18.9326    7.3456    0.0000 O   0  0
   19.6433    6.9352    0.0000 C   0  0
   20.3544    7.3456    0.0000 C   0  0
   21.0651    6.9352    0.0000 N   0  3
   21.7760    7.3456    0.0000 C   0  0
   21.0651    6.1143    0.0000 C   0  0
   21.7760    6.5247    0.0000 C   0  0
   18.1844    7.6502    0.0000 P   0  0
   17.8223    7.0226    0.0000 O   0  5
   18.1844    8.3986    0.0000 O   0  0
   16.4622    7.7731    0.0000 C   0  0
   15.0405    7.7718    0.0000 C   0  0
   14.3297    7.3627    0.0000 O   0  0
   13.6149    7.7754    0.0000 C   0  0
   13.6149    8.5969    0.0000 O   0  0
   15.7512    7.3627    0.0000 C   0  0  1  0  0  0
    8.9078    5.4140    0.0000 C   0  0
    8.1933    6.6521    0.0000 C   0  0
    7.4759    6.2393    0.0000 C   0  0
    7.4759    5.4140    0.0000 C   0  0
    8.1933    5.0000    0.0000 C   0  0
    6.6506    6.2393    0.0000 C   0  0
    6.6506    5.4140    0.0000 C   0  0
    5.8253    6.2393    0.0000 C   0  0
    5.8253    5.4140    0.0000 C   0  0
    5.0000    6.2393    0.0000 C   0  0
    5.0000    5.4140    0.0000 C   0  0
    8.9078    6.2393    0.0000 C   0  0
    9.6227    6.6521    0.0000 C   0  0
   10.3373    6.2393    0.0000 C   0  0
   11.0520    6.6521    0.0000 C   0  0
   11.7668    6.2393    0.0000 C   0  0
   12.4815    6.6521    0.0000 C   0  0
   13.1962    6.2393    0.0000 C   0  0
   13.9110    6.6521    0.0000 C   0  0
   14.6256    6.2393    0.0000 C   0  0
   15.3404    6.6521    0.0000 O   0  0
  1 16  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
 32  5  1  0
 31 32  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 18 29  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 22 24  1  0
 22 25  1  0
 26 19  1  0
 26 27  1  0
 26 28  2  0
 26 18  1  0
 34 30  1  0
 29 34  1  0
 30 31  1  0
 32 33  2  0
 34 55  1  6
 35 46  1  0
 46 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 39  1  0
 37 40  1  0
 40 41  1  0
 38 41  1  0
 40 42  1  0
 42 43  1  0
 43 41  1  0
 42 44  1  0
 44 45  1  0
 45 43  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
M  CHG  2  22   1  27  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080001

> <Synonyms>
LMGP01080001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080001

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26444

> <Molecular_Formula>
C46H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.535941

$$$$

  SciTegic01210910592D

 57 65  0  0  0  0            999 V2000
    9.8415    7.3628    0.0000 C   0  0
   10.5562    7.7754    0.0000 C   0  0
   11.2709    7.3628    0.0000 C   0  0
   11.9857    7.7754    0.0000 C   0  0
   12.7004    7.3628    0.0000 C   0  0
   13.4153    7.7754    0.0000 C   0  0
   14.1300    7.3628    0.0000 C   0  0
    5.0000    8.6007    0.0000 C   0  0
    5.0000    7.7754    0.0000 C   0  0
    5.8253    7.7754    0.0000 C   0  0
    5.8253    8.6007    0.0000 C   0  0
    6.6507    7.7754    0.0000 C   0  0
    6.6507    8.6007    0.0000 C   0  0
    7.4760    7.7754    0.0000 C   0  0
    7.4760    8.6007    0.0000 C   0  0
    8.3013    7.7754    0.0000 C   0  0
    8.3013    8.6007    0.0000 C   0  0
    9.1266    7.7754    0.0000 C   0  0
    9.1266    8.6007    0.0000 C   0  0
   18.4030    7.3628    0.0000 O   0  0
   20.1626    7.3458    0.0000 O   0  0
   20.8735    6.9353    0.0000 C   0  0
   21.5844    7.3458    0.0000 C   0  0
   22.2951    6.9353    0.0000 N   0  3
   23.0061    7.3458    0.0000 C   0  0
   22.2951    6.1143    0.0000 C   0  0
   23.0061    6.5249    0.0000 C   0  0
   19.4143    7.6504    0.0000 P   0  0
   19.0522    7.0226    0.0000 O   0  5
   19.4143    8.3987    0.0000 O   0  0
   17.6920    7.7731    0.0000 C   0  0
   16.2703    7.7718    0.0000 C   0  0
   15.5595    7.3628    0.0000 O   0  0
   14.8447    7.7754    0.0000 C   0  0
   14.8447    8.5970    0.0000 O   0  0
   16.9811    7.3628    0.0000 C   0  0  1  0  0  0
   10.1376    5.4141    0.0000 C   0  0
    9.4230    6.6521    0.0000 C   0  0
    8.7055    6.2394    0.0000 C   0  0
    8.7055    5.4141    0.0000 C   0  0
    9.4230    5.0000    0.0000 C   0  0
    7.8802    6.2394    0.0000 C   0  0
    7.8802    5.4141    0.0000 C   0  0
    7.0549    6.2394    0.0000 C   0  0
    7.0549    5.4141    0.0000 C   0  0
    6.2295    6.2394    0.0000 C   0  0
    6.2295    5.4141    0.0000 C   0  0
   10.1376    6.2394    0.0000 C   0  0
   10.8523    6.6521    0.0000 C   0  0
   11.5670    6.2394    0.0000 C   0  0
   12.2818    6.6521    0.0000 C   0  0
   12.9965    6.2394    0.0000 C   0  0
   13.7114    6.6521    0.0000 C   0  0
   14.4260    6.2394    0.0000 C   0  0
   15.1408    6.6521    0.0000 C   0  0
   15.8556    6.2394    0.0000 C   0  0
   16.5703    6.6521    0.0000 O   0  0
  1 18  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
 34  7  1  0
 33 34  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 20 31  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 24 27  1  0
 28 21  1  0
 28 29  1  0
 28 30  2  0
 28 20  1  0
 36 32  1  0
 31 36  1  0
 32 33  1  0
 34 35  2  0
 36 57  1  6
 37 48  1  0
 48 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 37 41  1  0
 39 42  1  0
 42 43  1  0
 40 43  1  0
 42 44  1  0
 44 45  1  0
 45 43  1  0
 44 46  1  0
 46 47  1  0
 47 45  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
M  CHG  2  24   1  29  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080002

> <Synonyms>
LMGP01080002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080002

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26445

> <Molecular_Formula>
C48H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.567241

$$$$

  SciTegic01210910592D

 55 62  0  0  0  0            999 V2000
    9.3262    8.6006    0.0000 C   0  0
    8.6118    7.3627    0.0000 C   0  0
    7.8945    7.7753    0.0000 C   0  0
    7.8945    8.6006    0.0000 C   0  0
    8.6118    9.0146    0.0000 C   0  0
    7.0692    7.7753    0.0000 C   0  0
    7.0692    8.6006    0.0000 C   0  0
    6.2440    7.7753    0.0000 C   0  0
    6.2440    8.6006    0.0000 C   0  0
    5.4186    7.7753    0.0000 C   0  0
    5.4186    8.6006    0.0000 C   0  0
    9.3262    7.7753    0.0000 C   0  0
   10.0410    7.3627    0.0000 C   0  0
   10.7556    7.7753    0.0000 C   0  0
   11.4702    7.3627    0.0000 C   0  0
   12.1851    7.7753    0.0000 C   0  0
   12.8998    7.3627    0.0000 C   0  0
   17.1723    7.3627    0.0000 O   0  0
   18.9319    7.3456    0.0000 O   0  0
   19.6426    6.9351    0.0000 C   0  0
   20.3535    7.3456    0.0000 C   0  0
   21.0641    6.9351    0.0000 N   0  3
   21.7750    7.3456    0.0000 C   0  0
   21.0641    6.1143    0.0000 C   0  0
   21.7750    6.5248    0.0000 C   0  0
   18.1836    7.6502    0.0000 P   0  0
   17.8216    7.0225    0.0000 O   0  5
   18.1836    8.3985    0.0000 O   0  0
   16.4614    7.7730    0.0000 C   0  0
   15.0399    7.7717    0.0000 C   0  0
   14.3292    7.3627    0.0000 O   0  0
   13.6144    7.7753    0.0000 C   0  0
   13.6144    8.5968    0.0000 O   0  0
   15.7505    7.3627    0.0000 C   0  0  1  0  0  0
    8.9076    5.4141    0.0000 C   0  0
    8.1931    6.6520    0.0000 C   0  0
    7.4757    6.2394    0.0000 C   0  0
    7.4757    5.4141    0.0000 C   0  0
    8.1931    5.0000    0.0000 C   0  0
    6.6505    6.2394    0.0000 C   0  0
    6.6505    5.4141    0.0000 C   0  0
    5.8252    6.2394    0.0000 C   0  0
    5.8252    5.4141    0.0000 C   0  0
    5.0000    6.2394    0.0000 C   0  0
    5.0000    5.4141    0.0000 C   0  0
    8.9076    6.2394    0.0000 C   0  0
    9.6223    6.6520    0.0000 C   0  0
   10.3370    6.2394    0.0000 C   0  0
   11.0517    6.6520    0.0000 C   0  0
   11.7663    6.2394    0.0000 C   0  0
   12.4810    6.6520    0.0000 C   0  0
   13.1958    6.2394    0.0000 C   0  0
   13.9105    6.6520    0.0000 C   0  0
   14.6252    6.2394    0.0000 C   0  0
   15.3399    6.6520    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 32 17  1  0
 31 32  1  0
 18 29  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 22 24  1  0
 22 25  1  0
 26 19  1  0
 26 27  1  0
 26 28  2  0
 26 18  1  0
 34 30  1  0
 29 34  1  0
 30 31  1  0
 32 33  2  0
 34 55  1  6
 35 46  1  0
 46 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 39  1  0
 37 40  1  0
 40 41  1  0
 38 41  1  0
 40 42  1  0
 42 43  1  0
 43 41  1  0
 42 44  1  0
 44 45  1  0
 45 43  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
M  CHG  2  22   1  27  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080003

> <Synonyms>
LMGP01080003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080003

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26446

> <Molecular_Formula>
C46H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.551591

$$$$

  SciTegic01210910592D

 57 64  0  0  0  0            999 V2000
   18.1828    7.3626    0.0000 O   0  0
   19.9421    7.3455    0.0000 O   0  0
   20.6529    6.9351    0.0000 C   0  0
   21.3639    7.3455    0.0000 C   0  0
   22.0746    6.9351    0.0000 N   0  3
   22.7855    7.3455    0.0000 C   0  0
   22.0746    6.1143    0.0000 C   0  0
   22.7855    6.5247    0.0000 C   0  0
   19.1941    7.6501    0.0000 P   0  0
   18.8321    7.0225    0.0000 O   0  5
   19.1941    8.3984    0.0000 O   0  0
   17.4720    7.7729    0.0000 C   0  0
    8.9077    8.6005    0.0000 C   0  0
    8.1931    7.3626    0.0000 C   0  0
    7.4758    7.7752    0.0000 C   0  0
    7.4758    8.6005    0.0000 C   0  0
    8.1931    9.0146    0.0000 C   0  0
    6.6505    7.7752    0.0000 C   0  0
    6.6505    8.6005    0.0000 C   0  0
    5.8253    7.7752    0.0000 C   0  0
    5.8253    8.6005    0.0000 C   0  0
    5.0000    7.7752    0.0000 C   0  0
    5.0000    8.6005    0.0000 C   0  0
    8.9077    7.7752    0.0000 C   0  0
    9.6222    7.3626    0.0000 C   0  0
   10.3369    7.7752    0.0000 C   0  0
   11.0516    7.3626    0.0000 C   0  0
   11.7662    7.7752    0.0000 C   0  0
   12.4809    7.3626    0.0000 C   0  0
   13.1956    7.7752    0.0000 C   0  0
   13.9102    7.3626    0.0000 C   0  0
   16.0505    7.7716    0.0000 C   0  0
   15.3397    7.3626    0.0000 O   0  0
   14.6250    7.7752    0.0000 C   0  0
   14.6250    8.5967    0.0000 O   0  0
   16.7611    7.3626    0.0000 C   0  0  1  0  0  0
    9.9183    5.4140    0.0000 C   0  0
    9.2038    6.6520    0.0000 C   0  0
    8.4865    6.2393    0.0000 C   0  0
    8.4865    5.4140    0.0000 C   0  0
    9.2038    5.0000    0.0000 C   0  0
    7.6612    6.2393    0.0000 C   0  0
    7.6612    5.4140    0.0000 C   0  0
    6.8360    6.2393    0.0000 C   0  0
    6.8360    5.4140    0.0000 C   0  0
    6.0108    6.2393    0.0000 C   0  0
    6.0108    5.4140    0.0000 C   0  0
    9.9183    6.2393    0.0000 C   0  0
   10.6330    6.6520    0.0000 C   0  0
   11.3476    6.2393    0.0000 C   0  0
   12.0623    6.6520    0.0000 C   0  0
   12.7770    6.2393    0.0000 C   0  0
   13.4916    6.6520    0.0000 C   0  0
   14.2063    6.2393    0.0000 C   0  0
   14.9209    6.6520    0.0000 C   0  0
   15.6357    6.2393    0.0000 C   0  0
   16.3504    6.6520    0.0000 O   0  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
 36 32  1  0
 12 36  1  0
 13 24  1  0
 24 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  0
 15 18  1  0
 18 19  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 34 31  1  0
 33 34  1  0
 32 33  1  0
 34 35  2  0
 36 57  1  6
 37 48  1  0
 48 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 37 41  1  0
 39 42  1  0
 42 43  1  0
 40 43  1  0
 42 44  1  0
 44 45  1  0
 45 43  1  0
 44 46  1  0
 46 47  1  0
 47 45  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
M  CHG  2   5   1  10  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080004

> <Synonyms>
LMGP01080004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080004

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26447

> <Molecular_Formula>
C48H82NO7P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.582891

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
   17.8510    7.3630    0.0000 O   0  0
   19.6107    7.3460    0.0000 O   0  0
   20.3217    6.9354    0.0000 C   0  0
   21.0325    7.3460    0.0000 C   0  0
   21.7434    6.9354    0.0000 N   0  3
   22.4544    7.3460    0.0000 C   0  0
   21.7434    6.1145    0.0000 C   0  0
   22.4544    6.5251    0.0000 C   0  0
   18.8624    7.6506    0.0000 P   0  0
   18.5003    7.0228    0.0000 O   0  5
   18.8624    8.3992    0.0000 O   0  0
   17.1400    7.7735    0.0000 C   0  0
   15.7182    7.7722    0.0000 C   0  0
   15.0074    7.3630    0.0000 O   0  0
   13.5777    7.3630    0.0000 C   0  0
   12.8629    7.7757    0.0000 C   0  0
   12.1482    7.3630    0.0000 C   0  0
   11.4332    7.7757    0.0000 C   0  0
   10.7185    7.3630    0.0000 C   0  0
   10.0037    7.7757    0.0000 C   0  0
    9.2889    7.3630    0.0000 C   0  0
    8.5740    7.7757    0.0000 C   0  0
    7.8593    7.3630    0.0000 C   0  0
    7.1444    7.7757    0.0000 C   0  0
    6.4297    7.3630    0.0000 C   0  0
    5.7148    7.7757    0.0000 C   0  0
    5.0000    7.3630    0.0000 C   0  0
   14.2925    7.7757    0.0000 C   0  0
   14.2925    8.5974    0.0000 O   0  0
   16.4290    7.3630    0.0000 C   0  0  1  0  0  0
    9.5849    5.4142    0.0000 C   0  0
    8.8704    6.6524    0.0000 C   0  0
    8.1528    6.2397    0.0000 C   0  0
    8.1528    5.4142    0.0000 C   0  0
    8.8704    5.0000    0.0000 C   0  0
    7.3275    6.2397    0.0000 C   0  0
    7.3275    5.4142    0.0000 C   0  0
    6.5021    6.2397    0.0000 C   0  0
    6.5021    5.4142    0.0000 C   0  0
    5.6767    6.2397    0.0000 C   0  0
    5.6767    5.4142    0.0000 C   0  0
    9.5849    6.2397    0.0000 C   0  0
   10.2997    6.6524    0.0000 C   0  0
   11.0145    6.2397    0.0000 C   0  0
   11.7294    6.6524    0.0000 C   0  0
   12.4441    6.2397    0.0000 C   0  0
   13.1589    6.6524    0.0000 C   0  0
   13.8739    6.2397    0.0000 C   0  0
   14.5885    6.6524    0.0000 C   0  0
   15.3034    6.2397    0.0000 C   0  0
   16.0182    6.6524    0.0000 O   0  0
 14 28  1  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
 30 13  1  0
 12 30  1  0
 13 14  1  0
 15 28  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 29  2  0
 30 51  1  6
 31 42  1  0
 42 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 33 36  1  0
 36 37  1  0
 34 37  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
M  CHG  2   5   1  10  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080005

> <Synonyms>
LMGP01080005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080005

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26448

> <Molecular_Formula>
C42H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.551591

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3701    6.2544    0.0000 C   0  0  1  0  0  0
   17.6560    6.6656    0.0000 C   0  0
   16.9416    6.2544    0.0000 O   0  0
   16.2276    6.6656    0.0000 C   0  0
   16.2276    7.4911    0.0000 O   0  0
   17.9573    5.5403    0.0000 O   0  0
   15.5134    6.2544    0.0000 C   0  0
   19.0845    6.6669    0.0000 C   0  0
   19.7987    6.2544    0.0000 O   0  0
   21.5669    6.2372    0.0000 O   0  0
   22.2813    5.8248    0.0000 C   0  0
   22.9957    6.2372    0.0000 C   0  0
   23.7100    5.8248    0.0000 N   0  3
   24.4243    6.2372    0.0000 C   0  0
   23.7100    5.0000    0.0000 C   0  0
   24.4243    5.4124    0.0000 C   0  0
   20.8150    6.5434    0.0000 P   0  0
   20.4513    5.9127    0.0000 O   0  5
   20.8150    7.2954    0.0000 O   0  0
   17.2374    5.1719    0.0000 C   0  0
   16.5176    5.5848    0.0000 C   0  0
   15.7977    5.1719    0.0000 C   0  0
   15.0779    5.5848    0.0000 C   0  0
   14.3580    5.1719    0.0000 C   0  0
   13.6382    5.5848    0.0000 C   0  0
   12.9183    5.1719    0.0000 C   0  0
   12.1985    5.1719    0.0000 C   0  0
   11.4786    5.5848    0.0000 C   0  0
   10.7588    5.1719    0.0000 C   0  0
   10.0389    5.5848    0.0000 C   0  0
    9.3191    5.1719    0.0000 C   0  0
    8.5992    5.5848    0.0000 C   0  0
    7.8794    5.1719    0.0000 C   0  0
    7.1595    5.5848    0.0000 C   0  0
    6.4397    5.1719    0.0000 C   0  0
    5.7199    5.5848    0.0000 C   0  0
    5.0000    5.1719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080006

> <Synonyms>
LMGP01080006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080006

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26449

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   18.3702    6.2544    0.0000 C   0  0  2  0  0  0
   17.6561    6.6656    0.0000 C   0  0
   16.9416    6.2544    0.0000 O   0  0
   16.2276    6.6656    0.0000 C   0  0
   16.2276    7.4911    0.0000 O   0  0
   17.9574    5.5403    0.0000 O   0  0
   15.5134    6.2544    0.0000 C   0  0
   19.0846    6.6669    0.0000 C   0  0
   19.7988    6.2544    0.0000 O   0  0
   21.5670    6.2372    0.0000 O   0  0
   22.2813    5.8248    0.0000 C   0  0
   22.9956    6.2372    0.0000 C   0  0
   23.7099    5.8248    0.0000 N   0  3
   24.4242    6.2372    0.0000 C   0  0
   23.7099    5.0000    0.0000 C   0  0
   24.4242    5.4124    0.0000 C   0  0
   20.8151    6.5434    0.0000 P   0  0
   20.4513    5.9127    0.0000 O   0  5
   20.8151    7.2954    0.0000 O   0  0
   17.2374    5.1719    0.0000 C   0  0
   16.5176    5.5848    0.0000 C   0  0
   15.7977    5.1719    0.0000 C   0  0
   15.0779    5.5848    0.0000 C   0  0
   14.3580    5.1719    0.0000 C   0  0
   13.6382    5.5848    0.0000 C   0  0
   12.9183    5.1719    0.0000 C   0  0
   12.1985    5.1719    0.0000 C   0  0
   11.4786    5.5848    0.0000 C   0  0
   10.7588    5.1719    0.0000 C   0  0
   10.0389    5.5848    0.0000 C   0  0
    9.3191    5.1719    0.0000 C   0  0
    8.5992    5.5848    0.0000 C   0  0
    7.8794    5.1719    0.0000 C   0  0
    7.1595    5.5848    0.0000 C   0  0
    6.4397    5.1719    0.0000 C   0  0
    5.7199    5.5848    0.0000 C   0  0
    5.0000    5.1719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 17  9  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080007

> <Synonyms>
LMGP01080007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080007

> <Canonical_Smiles>
CCCCCCCCCC\C=C/CCCCCCO[C@@H](COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26450

> <Molecular_Formula>
C28H56NO7P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.379441

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.2282    0.0000 C   0  0
   18.3736    6.6307    0.0000 C   0  0
   17.6742    6.2282    0.0000 O   0  0
   16.9751    6.6307    0.0000 C   0  0
   16.9751    7.4389    0.0000 O   0  0
   18.6686    5.5290    0.0000 O   0  0
   16.2759    6.2282    0.0000 C   0  0
   19.7722    6.6320    0.0000 C   0  0
   20.4714    6.2282    0.0000 O   0  0
   22.2026    6.2114    0.0000 O   0  0
   22.9018    5.8076    0.0000 C   0  0
   23.6013    6.2114    0.0000 C   0  0
   24.3006    5.8076    0.0000 N   0  3
   25.0000    6.2114    0.0000 C   0  0
   24.3006    5.0000    0.0000 C   0  0
   25.0000    5.4038    0.0000 C   0  0
   21.4664    6.5111    0.0000 P   0  0
   21.1102    5.8936    0.0000 O   0  5
   21.4664    7.2474    0.0000 O   0  0
   17.9361    5.1157    0.0000 C   0  0
   17.2370    5.5197    0.0000 C   0  0
   16.5318    5.1157    0.0000 C   0  0
   15.8270    5.5196    0.0000 C   0  0
   15.1223    5.1157    0.0000 C   0  0
   14.4175    5.5196    0.0000 C   0  0
   13.7127    5.1157    0.0000 C   0  0
   13.0079    5.5196    0.0000 C   0  0
   12.3032    5.1157    0.0000 C   0  0
   11.5984    5.5196    0.0000 C   0  0
   10.8936    5.1157    0.0000 C   0  0
   10.1888    5.5196    0.0000 C   0  0
    9.4841    5.1157    0.0000 C   0  0
    8.7793    5.5196    0.0000 C   0  0
    8.0746    5.1157    0.0000 C   0  0
    7.3698    5.5196    0.0000 C   0  0
    6.6650    5.1157    0.0000 C   0  0
    5.9602    5.5196    0.0000 C   0  0
   15.5715    6.6320    0.0000 C   0  0
   14.8668    6.2282    0.0000 C   0  0
   14.1620    6.6320    0.0000 C   0  0
   13.4572    6.2282    0.0000 C   0  0
   12.7525    6.6320    0.0000 C   0  0
   12.0477    6.2282    0.0000 C   0  0
   11.3429    6.6320    0.0000 C   0  0
   10.6382    6.2282    0.0000 C   0  0
    9.9334    6.6320    0.0000 C   0  0
    9.2286    6.2282    0.0000 C   0  0
    8.5238    6.6320    0.0000 C   0  0
    7.8191    6.2282    0.0000 C   0  0
    7.1143    6.6320    0.0000 C   0  0
    6.4095    6.2282    0.0000 C   0  0
    5.7048    6.6320    0.0000 C   0  0
    5.0000    6.2282    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 13 15  1  0
 13 16  1  0
 17 10  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20  6  1  0
 17  9  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP01080012

> <Synonyms>
LMGP01080012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP01080012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COC(=O)\C=C\C=C\CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
26451

> <Molecular_Formula>
C44H86NO7P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.614191

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7294    6.8949    0.0000 C   0  0  1  0  0  0
   19.0453    7.2886    0.0000 C   0  0
   18.3612    6.8949    0.0000 O   0  0
   19.3340    6.2107    0.0000 O   0  0
   20.4135    7.2898    0.0000 C   0  0
   21.2371    6.8474    0.0000 O   0  0
   22.8842    6.8241    0.0000 O   0  0
   22.1641    7.1174    0.0000 P   0  0
   22.1641    7.8376    0.0000 O   0  0
   17.7191    7.2728    0.0000 C   0  0
   17.7191    8.0638    0.0000 O   0  0
   17.0351    6.8777    0.0000 C   0  0
   16.3510    7.2728    0.0000 C   0  0
   15.6669    6.8777    0.0000 C   0  0
   14.9828    7.2728    0.0000 C   0  0
   14.2987    6.8777    0.0000 C   0  0
   13.6147    7.2728    0.0000 C   0  0
   12.9306    6.8777    0.0000 C   0  0
   12.2466    7.2728    0.0000 C   0  0
   11.5624    6.8779    0.0000 C   0  0
   10.8783    7.2728    0.0000 C   0  0
   10.1941    6.8779    0.0000 C   0  0
    9.5099    7.2728    0.0000 C   0  0
    8.8257    6.8779    0.0000 C   0  0
    8.1416    7.2728    0.0000 C   0  0
    7.4574    6.8779    0.0000 C   0  0
    6.7733    7.2728    0.0000 C   0  0
   18.5755    5.7907    0.0000 C   0  0
   18.5755    5.0000    0.0000 O   0  0
   17.8915    6.1845    0.0000 C   0  0
   17.2074    5.7907    0.0000 C   0  0
   16.5232    6.1857    0.0000 C   0  0
   15.8391    5.7907    0.0000 C   0  0
   15.0491    5.7907    0.0000 C   0  0
   14.3648    6.1857    0.0000 C   0  0
   13.6807    5.7907    0.0000 C   0  0
   12.8907    5.7907    0.0000 C   0  0
   12.2065    6.1857    0.0000 C   0  0
   11.5224    5.7907    0.0000 C   0  0
   10.7324    5.7907    0.0000 C   0  0
   10.0482    6.1857    0.0000 C   0  0
    9.2108    5.6891    0.0000 C   0  0
    8.4208    5.6891    0.0000 C   0  0
    7.7367    6.0840    0.0000 C   0  0
    7.0524    5.6891    0.0000 C   0  0
    6.3683    6.0840    0.0000 C   0  0
    5.6841    5.6891    0.0000 C   0  0
    5.0000    6.0840    0.0000 C   0  0
   23.5683    6.4292    0.0000 C   0  0
   24.2988    6.8508    0.0000 C   0  0
   25.0000    6.4459    0.0000 N   0  0
   21.7134    6.3368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  2  0
 43 44  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 47 48  1  0
 41 42  1  0
  3 10  1  0
  4 28  1  0
  7 49  1  0
  5  6  1  0
 49 50  1  0
 50 51  1  0
  8 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010003

> <Synonyms>
LMGP02010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26452

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.5500    6.6305    0.0000 C   0  0  1  0  0  0
   19.9709    6.9638    0.0000 C   0  0
   19.3917    6.6305    0.0000 O   0  0
   20.2153    6.0512    0.0000 O   0  0
   21.1292    6.9649    0.0000 C   0  0
   21.7872    6.5641    0.0000 O   0  0
   23.1817    6.5444    0.0000 O   0  0
   22.5720    6.7926    0.0000 P   0  0
   22.5720    7.4024    0.0000 O   0  0
   19.4419    5.6694    0.0000 C   0  0
   19.4419    5.0000    0.0000 O   0  0
   18.8629    6.0028    0.0000 C   0  0
   18.2836    5.6694    0.0000 C   0  0
   17.7044    6.0039    0.0000 C   0  0
   17.0356    6.0039    0.0000 C   0  0
   18.8742    6.9505    0.0000 C   0  0
   18.8742    7.6201    0.0000 O   0  0
   23.8278    6.3713    0.0000 C   0  0
   24.4070    6.7057    0.0000 C   0  0
   25.0000    6.3633    0.0000 N   0  0
   22.1380    6.0409    0.0000 O   0  0
   16.5121    5.7016    0.0000 C   0  0
   15.9794    6.0091    0.0000 C   0  0
   15.3106    6.0091    0.0000 C   0  0
   14.7314    5.6747    0.0000 C   0  0
   14.1521    6.0091    0.0000 C   0  0
   13.4833    6.0091    0.0000 C   0  0
   12.9040    5.6747    0.0000 C   0  0
   12.3248    6.0091    0.0000 C   0  0
   11.6560    6.0091    0.0000 C   0  0
   11.0767    5.6747    0.0000 C   0  0
   10.4974    6.0091    0.0000 C   0  0
    9.8286    6.0091    0.0000 C   0  0
    9.2494    5.6747    0.0000 C   0  0
    8.6701    6.0091    0.0000 C   0  0
    8.0013    6.0091    0.0000 C   0  0
    7.4220    5.6747    0.0000 C   0  0
    6.8427    6.0091    0.0000 C   0  0
   18.1791    6.5492    0.0000 C   0  0
   17.4840    6.9505    0.0000 C   0  0
   16.7889    6.5492    0.0000 C   0  0
   16.0938    6.9505    0.0000 C   0  0
   15.3987    6.5492    0.0000 C   0  0
   14.7036    6.9505    0.0000 C   0  0
   14.0086    6.5492    0.0000 C   0  0
   13.3134    6.9505    0.0000 C   0  0
   12.6183    6.5492    0.0000 C   0  0
   11.9233    6.9505    0.0000 C   0  0
   11.2281    6.5492    0.0000 C   0  0
   10.5331    6.9505    0.0000 C   0  0
    9.8380    6.5492    0.0000 C   0  0
    9.1429    6.9505    0.0000 C   0  0
    8.4478    6.5492    0.0000 C   0  0
    7.7527    6.9505    0.0000 C   0  0
    7.0576    6.5492    0.0000 C   0  0
    6.3625    6.9505    0.0000 C   0  0
    5.6674    6.5492    0.0000 C   0  0
    5.0000    6.9346    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  7 18  1  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
  8 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 39 16  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010004

> <Synonyms>
LMGP02010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26453

> <Molecular_Formula>
C48H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.593456

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.6207    6.9573    0.0000 C   0  0  1  0  0  0
   17.9083    7.3674    0.0000 C   0  0
   17.1957    6.9573    0.0000 O   0  0
   16.4834    7.3674    0.0000 C   0  0
   16.4834    8.1910    0.0000 O   0  0
   18.2089    6.2449    0.0000 O   0  0
   15.7711    6.9573    0.0000 C   0  0
   19.3333    7.3687    0.0000 C   0  0
   20.0458    6.9573    0.0000 O   0  0
   21.8097    6.9402    0.0000 O   0  0
   22.5221    6.5288    0.0000 C   0  0
   23.2348    6.9402    0.0000 C   0  0
   23.9473    6.5288    0.0000 N   0  0
   21.0596    7.2455    0.0000 P   0  0
   20.6966    6.6164    0.0000 O   0  0
   21.0596    7.9957    0.0000 O   0  0
   17.4626    5.8239    0.0000 C   0  0
   17.4626    5.0000    0.0000 O   0  0
   16.7502    6.2355    0.0000 C   0  0
   16.0325    5.8239    0.0000 C   0  0
   15.3145    6.2354    0.0000 C   0  0
   14.5963    5.8239    0.0000 C   0  0
   13.8783    6.2354    0.0000 C   0  0
   13.1602    5.8239    0.0000 C   0  0
   12.4421    6.2354    0.0000 C   0  0
   11.7241    5.8239    0.0000 C   0  0
   11.0059    5.8239    0.0000 C   0  0
   10.2879    6.2354    0.0000 C   0  0
    9.5698    5.8239    0.0000 C   0  0
    8.8517    6.2354    0.0000 C   0  0
    8.1337    5.8239    0.0000 C   0  0
   15.0531    7.3687    0.0000 C   0  0
   14.3351    6.9573    0.0000 C   0  0
   13.6170    7.3687    0.0000 C   0  0
   12.8989    6.9573    0.0000 C   0  0
   12.1808    7.3687    0.0000 C   0  0
   11.4628    6.9573    0.0000 C   0  0
   10.7446    7.3687    0.0000 C   0  0
   10.0266    6.9573    0.0000 C   0  0
    9.3085    7.3687    0.0000 C   0  0
    8.5904    6.9573    0.0000 C   0  0
    7.8724    7.3687    0.0000 C   0  0
    7.1542    6.9573    0.0000 C   0  0
    6.4362    7.3687    0.0000 C   0  0
    5.7181    6.9573    0.0000 C   0  0
    5.0000    7.3687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010005

> <Synonyms>
LMGP02010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
26454

> <Molecular_Formula>
C36H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.483906

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0017    6.9517    0.0000 C   0  0  1  0  0  0
   14.2914    7.3606    0.0000 C   0  0
   13.5808    6.9517    0.0000 O   0  0
   12.8705    7.3606    0.0000 C   0  0
   12.8705    8.1818    0.0000 O   0  0
   14.5911    6.2413    0.0000 O   0  0
   12.1603    6.9517    0.0000 C   0  0
   15.7123    7.3619    0.0000 C   0  0
   16.4228    6.9517    0.0000 O   0  0
   18.1816    6.9346    0.0000 O   0  0
   18.8921    6.5244    0.0000 C   0  0
   19.6027    6.9346    0.0000 C   0  0
   20.3131    6.5244    0.0000 N   0  0
   17.4337    7.2391    0.0000 P   0  0
   17.0718    6.6118    0.0000 O   0  0
   17.4337    7.9872    0.0000 O   0  0
   13.8469    5.8215    0.0000 C   0  0
   13.8469    5.0000    0.0000 O   0  0
   13.1366    6.2319    0.0000 C   0  0
   12.4209    5.8215    0.0000 C   0  0
   11.7049    6.2318    0.0000 C   0  0
   10.9888    5.8215    0.0000 C   0  0
   10.2728    6.2318    0.0000 C   0  0
    9.5568    5.8215    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
    6.6926    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
    5.2606    5.8215    0.0000 C   0  0
   11.4443    7.3619    0.0000 C   0  0
   10.7283    6.9517    0.0000 C   0  0
   10.0122    7.3619    0.0000 C   0  0
    9.2962    6.9517    0.0000 C   0  0
    8.5802    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010008

> <Synonyms>
LMGP02010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010008

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26455

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3716    6.9618    0.0000 C   0  0
   18.6576    7.3728    0.0000 C   0  0
   17.9434    6.9618    0.0000 O   0  0
   17.2294    7.3728    0.0000 C   0  0
   17.2294    8.1982    0.0000 O   0  0
   18.9589    6.2477    0.0000 O   0  0
   16.5155    6.9618    0.0000 C   0  0
   20.0858    7.3741    0.0000 C   0  0
   20.8000    6.9618    0.0000 O   0  0
   22.5679    6.9446    0.0000 O   0  0
   23.2820    6.5322    0.0000 C   0  0
   23.9963    6.9446    0.0000 C   0  0
   24.7104    6.5322    0.0000 N   0  0
   21.8161    7.2506    0.0000 P   0  0
   21.4523    6.6201    0.0000 O   0  0
   21.8161    8.0026    0.0000 O   0  0
   18.2109    5.8257    0.0000 C   0  0
   18.2109    5.0000    0.0000 O   0  0
   17.4968    6.2382    0.0000 C   0  0
   16.7775    5.8257    0.0000 C   0  0
   16.0578    6.2381    0.0000 C   0  0
   15.3381    5.8257    0.0000 C   0  0
   14.6183    6.2381    0.0000 C   0  0
   13.8986    5.8257    0.0000 C   0  0
   13.1789    6.2381    0.0000 C   0  0
   12.4592    5.8257    0.0000 C   0  0
   11.7394    5.8257    0.0000 C   0  0
   11.0197    6.2381    0.0000 C   0  0
   10.3000    5.8257    0.0000 C   0  0
    9.5803    6.2381    0.0000 C   0  0
    8.8605    5.8257    0.0000 C   0  0
    8.1408    6.2381    0.0000 C   0  0
    7.4211    5.8257    0.0000 C   0  0
    6.7014    6.2381    0.0000 C   0  0
    5.9816    5.8257    0.0000 C   0  0
   15.7959    7.3741    0.0000 C   0  0
   15.0762    6.9618    0.0000 C   0  0
   14.3564    7.3741    0.0000 C   0  0
   13.6367    6.9618    0.0000 C   0  0
   12.9170    7.3741    0.0000 C   0  0
   12.1973    6.9618    0.0000 C   0  0
   11.4775    7.3741    0.0000 C   0  0
   10.7578    7.3741    0.0000 C   0  0
   10.0381    6.9618    0.0000 C   0  0
    9.3184    7.3741    0.0000 C   0  0
    8.5986    6.9618    0.0000 C   0  0
    7.8789    7.3741    0.0000 C   0  0
    7.1592    6.9618    0.0000 C   0  0
    6.4395    7.3741    0.0000 C   0  0
    5.7197    6.9618    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010011

> <Synonyms>
LMGP02010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010011

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26456

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.4470    6.9720    0.0000 C   0  0
   18.7292    7.3852    0.0000 C   0  0
   18.0113    6.9720    0.0000 O   0  0
   17.2936    7.3852    0.0000 C   0  0
   17.2936    8.2150    0.0000 O   0  0
   19.0321    6.2543    0.0000 O   0  0
   16.5759    6.9720    0.0000 C   0  0
   20.1650    7.3865    0.0000 C   0  0
   20.8829    6.9720    0.0000 O   0  0
   22.6601    6.9548    0.0000 O   0  0
   23.3779    6.5403    0.0000 C   0  0
   24.0959    6.9548    0.0000 C   0  0
   24.8138    6.5403    0.0000 N   0  0
   21.9043    7.2624    0.0000 P   0  0
   21.5386    6.6286    0.0000 O   0  0
   21.9043    8.0183    0.0000 O   0  0
   18.2802    5.8300    0.0000 C   0  0
   18.2802    5.0000    0.0000 O   0  0
   17.5624    6.2447    0.0000 C   0  0
   16.8393    5.8300    0.0000 C   0  0
   16.1158    6.2446    0.0000 C   0  0
   15.3923    5.8300    0.0000 C   0  0
   14.6688    6.2446    0.0000 C   0  0
   13.9453    5.8300    0.0000 C   0  0
   13.2218    6.2446    0.0000 C   0  0
   12.4983    5.8300    0.0000 C   0  0
   11.7748    5.8300    0.0000 C   0  0
   11.0513    6.2446    0.0000 C   0  0
   10.3278    5.8300    0.0000 C   0  0
    9.6043    5.8300    0.0000 C   0  0
    8.8808    6.2446    0.0000 C   0  0
    8.1573    5.8300    0.0000 C   0  0
    7.4338    6.2446    0.0000 C   0  0
    6.7103    5.8300    0.0000 C   0  0
    5.9868    6.2446    0.0000 C   0  0
   15.8525    7.3865    0.0000 C   0  0
   15.1290    6.9720    0.0000 C   0  0
   14.4055    7.3865    0.0000 C   0  0
   13.6820    6.9720    0.0000 C   0  0
   12.9585    7.3865    0.0000 C   0  0
   12.2350    6.9720    0.0000 C   0  0
   11.5115    7.3865    0.0000 C   0  0
   10.7880    7.3865    0.0000 C   0  0
   10.0645    6.9720    0.0000 C   0  0
    9.3410    7.3865    0.0000 C   0  0
    8.6175    7.3865    0.0000 C   0  0
    7.8940    6.9720    0.0000 C   0  0
    7.1705    7.3865    0.0000 C   0  0
    6.4470    6.9720    0.0000 C   0  0
    5.7235    7.3865    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010012

> <Synonyms>
LMGP02010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010012

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26457

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   13.5700    6.9518    0.0000 C   0  0
   12.8596    7.3607    0.0000 C   0  0
   12.1490    6.9518    0.0000 O   0  0
   11.4387    7.3607    0.0000 C   0  0
   11.4387    8.1819    0.0000 O   0  0
   13.1594    6.2414    0.0000 O   0  0
   10.7284    6.9518    0.0000 C   0  0
   14.2806    7.3620    0.0000 C   0  0
   14.9911    6.9518    0.0000 O   0  0
   16.7501    6.9347    0.0000 O   0  0
   17.4606    6.5244    0.0000 C   0  0
   18.1712    6.9347    0.0000 C   0  0
   18.8817    6.5244    0.0000 N   0  0
   16.0021    7.2392    0.0000 P   0  0
   15.6402    6.6118    0.0000 O   0  0
   16.0021    7.9873    0.0000 O   0  0
   12.4152    5.8215    0.0000 C   0  0
   12.4152    5.0000    0.0000 O   0  0
   11.7048    6.2319    0.0000 C   0  0
   10.9891    5.8215    0.0000 C   0  0
   10.2730    6.2318    0.0000 C   0  0
    9.5570    5.8215    0.0000 C   0  0
    8.8409    6.2318    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4088    6.2318    0.0000 C   0  0
    6.6927    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
   10.0125    7.3620    0.0000 C   0  0
    9.2964    6.9518    0.0000 C   0  0
    8.5803    7.3620    0.0000 C   0  0
    7.8643    6.9518    0.0000 C   0  0
    7.1482    7.3620    0.0000 C   0  0
    6.4321    6.9518    0.0000 C   0  0
    5.7161    7.3620    0.0000 C   0  0
    5.0000    6.9518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010013

> <Synonyms>
LMGP02010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010013

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26458

> <Molecular_Formula>
C25H50NO8P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.327406

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   14.2859    6.9517    0.0000 C   0  0
   13.5755    7.3607    0.0000 C   0  0
   12.8650    6.9517    0.0000 O   0  0
   12.1547    7.3607    0.0000 C   0  0
   12.1547    8.1819    0.0000 O   0  0
   13.8753    6.2414    0.0000 O   0  0
   11.4444    6.9517    0.0000 C   0  0
   14.9965    7.3620    0.0000 C   0  0
   15.7070    6.9517    0.0000 O   0  0
   17.4659    6.9346    0.0000 O   0  0
   18.1764    6.5244    0.0000 C   0  0
   18.8870    6.9346    0.0000 C   0  0
   19.5975    6.5244    0.0000 N   0  0
   16.7179    7.2392    0.0000 P   0  0
   16.3560    6.6118    0.0000 O   0  0
   16.7179    7.9872    0.0000 O   0  0
   13.1311    5.8215    0.0000 C   0  0
   13.1311    5.0000    0.0000 O   0  0
   12.4207    6.2319    0.0000 C   0  0
   11.7050    5.8215    0.0000 C   0  0
   10.9890    6.2318    0.0000 C   0  0
   10.2729    5.8215    0.0000 C   0  0
    9.5569    6.2318    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1248    6.2318    0.0000 C   0  0
    7.4087    5.8215    0.0000 C   0  0
    6.6927    6.2318    0.0000 C   0  0
    5.9766    5.8215    0.0000 C   0  0
   10.7284    7.3620    0.0000 C   0  0
   10.0124    6.9517    0.0000 C   0  0
    9.2963    7.3620    0.0000 C   0  0
    8.5803    6.9517    0.0000 C   0  0
    7.8642    7.3620    0.0000 C   0  0
    7.1482    6.9517    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7161    6.9517    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010014

> <Synonyms>
LMGP02010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010014

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC

> <MMDid>
26459

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   15.0018    6.9517    0.0000 C   0  0
   14.2914    7.3607    0.0000 C   0  0
   13.5809    6.9517    0.0000 O   0  0
   12.8706    7.3607    0.0000 C   0  0
   12.8706    8.1818    0.0000 O   0  0
   14.5912    6.2413    0.0000 O   0  0
   12.1603    6.9517    0.0000 C   0  0
   15.7124    7.3619    0.0000 C   0  0
   16.4229    6.9517    0.0000 O   0  0
   18.1817    6.9346    0.0000 O   0  0
   18.8922    6.5244    0.0000 C   0  0
   19.6028    6.9346    0.0000 C   0  0
   20.3132    6.5244    0.0000 N   0  0
   17.4338    7.2391    0.0000 P   0  0
   17.0719    6.6118    0.0000 O   0  0
   17.4338    7.9872    0.0000 O   0  0
   13.8470    5.8215    0.0000 C   0  0
   13.8470    5.0000    0.0000 O   0  0
   13.1366    6.2319    0.0000 C   0  0
   12.4210    5.8215    0.0000 C   0  0
   11.7049    6.2318    0.0000 C   0  0
   10.9889    5.8215    0.0000 C   0  0
   10.2729    6.2318    0.0000 C   0  0
    9.5568    5.8215    0.0000 C   0  0
    8.8408    6.2318    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
    6.6926    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
   11.4444    7.3619    0.0000 C   0  0
   10.7283    6.9517    0.0000 C   0  0
   10.0123    7.3619    0.0000 C   0  0
    9.2963    6.9517    0.0000 C   0  0
    8.5802    7.3619    0.0000 C   0  0
    7.8642    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010015

> <Synonyms>
LMGP02010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010015

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

> <MMDid>
26460

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   16.4336    6.9517    0.0000 C   0  0
   15.7232    7.3606    0.0000 C   0  0
   15.0127    6.9517    0.0000 O   0  0
   14.3024    7.3606    0.0000 C   0  0
   14.3024    8.1817    0.0000 O   0  0
   16.0229    6.2413    0.0000 O   0  0
   13.5922    6.9517    0.0000 C   0  0
   17.1441    7.3619    0.0000 C   0  0
   17.8546    6.9517    0.0000 O   0  0
   19.6134    6.9346    0.0000 O   0  0
   20.3238    6.5243    0.0000 C   0  0
   21.0344    6.9346    0.0000 C   0  0
   21.7449    6.5243    0.0000 N   0  0
   18.8655    7.2391    0.0000 P   0  0
   18.5036    6.6117    0.0000 O   0  0
   18.8655    7.9871    0.0000 O   0  0
   15.2788    5.8214    0.0000 C   0  0
   15.2788    5.0000    0.0000 O   0  0
   14.5684    6.2319    0.0000 C   0  0
   13.8528    5.8214    0.0000 C   0  0
   13.1368    6.2318    0.0000 C   0  0
   12.4208    5.8214    0.0000 C   0  0
   11.7047    6.2318    0.0000 C   0  0
   10.9887    5.8214    0.0000 C   0  0
   10.2727    6.2318    0.0000 C   0  0
    9.5567    5.8214    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
    8.1246    5.8214    0.0000 C   0  0
    7.4086    6.2318    0.0000 C   0  0
    6.6926    5.8214    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
   12.8762    7.3619    0.0000 C   0  0
   12.1602    6.9517    0.0000 C   0  0
   11.4442    7.3619    0.0000 C   0  0
   10.7282    6.9517    0.0000 C   0  0
   10.0121    7.3619    0.0000 C   0  0
    9.2961    6.9517    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4320    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010016

> <Synonyms>
LMGP02010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010016

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26461

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.8653    6.9516    0.0000 C   0  0
   17.1550    7.3605    0.0000 C   0  0
   16.4444    6.9516    0.0000 O   0  0
   15.7342    7.3605    0.0000 C   0  0
   15.7342    8.1816    0.0000 O   0  0
   17.4547    6.2413    0.0000 O   0  0
   15.0240    6.9516    0.0000 C   0  0
   18.5758    7.3618    0.0000 C   0  0
   19.2863    6.9516    0.0000 O   0  0
   21.0451    6.9345    0.0000 O   0  0
   21.7555    6.5243    0.0000 C   0  0
   22.4660    6.9345    0.0000 C   0  0
   23.1765    6.5243    0.0000 N   0  0
   20.2971    7.2390    0.0000 P   0  0
   19.9352    6.6117    0.0000 O   0  0
   20.2971    7.9870    0.0000 O   0  0
   16.7105    5.8214    0.0000 C   0  0
   16.7105    5.0000    0.0000 O   0  0
   16.0002    6.2318    0.0000 C   0  0
   15.2846    5.8214    0.0000 C   0  0
   14.5686    6.2317    0.0000 C   0  0
   13.8526    5.8214    0.0000 C   0  0
   13.1366    6.2317    0.0000 C   0  0
   12.4206    5.8214    0.0000 C   0  0
   11.7046    6.2317    0.0000 C   0  0
   10.9886    5.8214    0.0000 C   0  0
   10.2726    6.2317    0.0000 C   0  0
    9.5566    5.8214    0.0000 C   0  0
    8.8406    6.2317    0.0000 C   0  0
    8.1246    5.8214    0.0000 C   0  0
    7.4086    6.2317    0.0000 C   0  0
    6.6926    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
   14.3081    7.3618    0.0000 C   0  0
   13.5920    6.9516    0.0000 C   0  0
   12.8760    7.3618    0.0000 C   0  0
   12.1600    6.9516    0.0000 C   0  0
   11.4440    7.3618    0.0000 C   0  0
   10.7280    6.9516    0.0000 C   0  0
   10.0120    7.3618    0.0000 C   0  0
    9.2960    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMGP02010017
DB01728

> <Synonyms>
LMGP02010017
3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGP02010017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26462

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.9382    6.9627    0.0000 C   0  0
   17.2238    7.3739    0.0000 C   0  0
   16.5093    6.9627    0.0000 O   0  0
   15.7950    7.3739    0.0000 C   0  0
   15.7950    8.1997    0.0000 O   0  0
   17.5252    6.2483    0.0000 O   0  0
   15.0807    6.9627    0.0000 C   0  0
   18.6527    7.3752    0.0000 C   0  0
   19.3672    6.9627    0.0000 O   0  0
   21.1359    6.9455    0.0000 O   0  0
   21.8504    6.5329    0.0000 C   0  0
   22.5650    6.9455    0.0000 C   0  0
   23.2794    6.5329    0.0000 N   0  0
   20.3838    7.2517    0.0000 P   0  0
   20.0199    6.6208    0.0000 O   0  0
   20.3838    8.0040    0.0000 O   0  0
   16.7769    5.8261    0.0000 C   0  0
   16.7769    5.0000    0.0000 O   0  0
   16.0625    6.2388    0.0000 C   0  0
   15.3429    5.8261    0.0000 C   0  0
   14.6228    6.2387    0.0000 C   0  0
   13.9027    5.8261    0.0000 C   0  0
   13.1827    6.2387    0.0000 C   0  0
   12.4626    5.8261    0.0000 C   0  0
   11.7426    6.2387    0.0000 C   0  0
   11.0225    5.8261    0.0000 C   0  0
   10.3024    5.8261    0.0000 C   0  0
    9.5824    6.2387    0.0000 C   0  0
    8.8623    5.8261    0.0000 C   0  0
    8.1423    6.2387    0.0000 C   0  0
    7.4222    5.8261    0.0000 C   0  0
    6.7021    6.2387    0.0000 C   0  0
    5.9821    5.8261    0.0000 C   0  0
   14.3608    7.3752    0.0000 C   0  0
   13.6407    6.9627    0.0000 C   0  0
   12.9207    7.3752    0.0000 C   0  0
   12.2006    6.9627    0.0000 C   0  0
   11.4805    7.3752    0.0000 C   0  0
   10.7605    6.9627    0.0000 C   0  0
   10.0404    7.3752    0.0000 C   0  0
    9.3204    7.3752    0.0000 C   0  0
    8.6003    6.9627    0.0000 C   0  0
    7.8802    7.3752    0.0000 C   0  0
    7.1602    6.9627    0.0000 C   0  0
    6.4401    7.3752    0.0000 C   0  0
    5.7201    6.9627    0.0000 C   0  0
    5.0000    7.3752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010019

> <Synonyms>
LMGP02010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010019

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
26463

> <Molecular_Formula>
C37H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.483906

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.5812    6.9516    0.0000 C   0  0
   17.8708    7.3605    0.0000 C   0  0
   17.1603    6.9516    0.0000 O   0  0
   16.4501    7.3605    0.0000 C   0  0
   16.4501    8.1816    0.0000 O   0  0
   18.1706    6.2413    0.0000 O   0  0
   15.7398    6.9516    0.0000 C   0  0
   19.2917    7.3618    0.0000 C   0  0
   20.0021    6.9516    0.0000 O   0  0
   21.7609    6.9345    0.0000 O   0  0
   22.4713    6.5243    0.0000 C   0  0
   23.1818    6.9345    0.0000 C   0  0
   23.8923    6.5243    0.0000 N   0  0
   21.0130    7.2390    0.0000 P   0  0
   20.6511    6.6117    0.0000 O   0  0
   21.0130    7.9870    0.0000 O   0  0
   17.4264    5.8214    0.0000 C   0  0
   17.4264    5.0000    0.0000 O   0  0
   16.7161    6.2318    0.0000 C   0  0
   16.0005    5.8214    0.0000 C   0  0
   15.2845    6.2317    0.0000 C   0  0
   14.5685    5.8214    0.0000 C   0  0
   13.8525    6.2317    0.0000 C   0  0
   13.1365    5.8214    0.0000 C   0  0
   12.4205    6.2317    0.0000 C   0  0
   11.7045    5.8214    0.0000 C   0  0
   10.9885    6.2317    0.0000 C   0  0
   10.2725    5.8214    0.0000 C   0  0
    9.5565    6.2317    0.0000 C   0  0
    8.8405    5.8214    0.0000 C   0  0
    8.1245    6.2317    0.0000 C   0  0
    7.4085    5.8214    0.0000 C   0  0
    6.6925    6.2317    0.0000 C   0  0
    5.9765    5.8214    0.0000 C   0  0
   15.0240    7.3618    0.0000 C   0  0
   14.3080    6.9516    0.0000 C   0  0
   13.5920    7.3618    0.0000 C   0  0
   12.8760    6.9516    0.0000 C   0  0
   12.1600    7.3618    0.0000 C   0  0
   11.4440    6.9516    0.0000 C   0  0
   10.7280    7.3618    0.0000 C   0  0
   10.0120    6.9516    0.0000 C   0  0
    9.2960    7.3618    0.0000 C   0  0
    8.5800    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010020

> <Synonyms>
LMGP02010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010020

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26464

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   19.2977    6.9517    0.0000 C   0  0  1  0  0  0
   18.5874    7.3606    0.0000 C   0  0
   17.8768    6.9517    0.0000 O   0  0
   17.1666    7.3606    0.0000 C   0  0
   17.1666    8.1817    0.0000 O   0  0
   18.8871    6.2413    0.0000 O   0  0
   16.4563    6.9517    0.0000 C   0  0
   20.0083    7.3619    0.0000 C   0  0
   20.7187    6.9517    0.0000 O   0  0
   22.4776    6.9346    0.0000 O   0  0
   23.1880    6.5243    0.0000 C   0  0
   23.8986    6.9346    0.0000 C   0  0
   24.6090    6.5243    0.0000 N   0  0
   21.7296    7.2391    0.0000 P   0  0
   21.3677    6.6118    0.0000 O   0  0
   21.7296    7.9871    0.0000 O   0  0
   18.1429    5.8214    0.0000 C   0  0
   18.1429    5.0000    0.0000 O   0  0
   17.4326    6.2319    0.0000 C   0  0
   16.7170    5.8214    0.0000 C   0  0
   16.0009    6.2318    0.0000 C   0  0
   15.2849    5.8214    0.0000 C   0  0
   14.5689    6.2318    0.0000 C   0  0
   13.8529    5.8214    0.0000 C   0  0
   13.1368    6.2318    0.0000 C   0  0
   12.4208    5.8214    0.0000 C   0  0
   11.7048    6.2318    0.0000 C   0  0
   15.7404    7.3619    0.0000 C   0  0
   15.0244    6.9517    0.0000 C   0  0
   14.3083    7.3619    0.0000 C   0  0
   13.5923    6.9517    0.0000 C   0  0
   12.8763    7.3619    0.0000 C   0  0
   12.1603    6.9517    0.0000 C   0  0
   11.4442    7.3619    0.0000 C   0  0
   10.7282    6.9517    0.0000 C   0  0
   10.0122    7.3619    0.0000 C   0  0
    9.2962    6.9517    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010021

> <Synonyms>
LMGP02010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010021

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26465

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   19.2975    6.9516    0.0000 C   0  0
   18.5872    7.3606    0.0000 C   0  0
   17.8766    6.9516    0.0000 O   0  0
   17.1664    7.3606    0.0000 C   0  0
   17.1664    8.1817    0.0000 O   0  0
   18.8869    6.2413    0.0000 O   0  0
   16.4561    6.9516    0.0000 C   0  0
   20.0081    7.3619    0.0000 C   0  0
   20.7185    6.9516    0.0000 O   0  0
   22.4773    6.9345    0.0000 O   0  0
   23.1878    6.5243    0.0000 C   0  0
   23.8983    6.9345    0.0000 C   0  0
   24.6088    6.5243    0.0000 N   0  0
   21.7294    7.2390    0.0000 P   0  0
   21.3675    6.6117    0.0000 O   0  0
   21.7294    7.9871    0.0000 O   0  0
   18.1428    5.8214    0.0000 C   0  0
   18.1428    5.0000    0.0000 O   0  0
   17.4324    6.2318    0.0000 C   0  0
   16.7168    5.8214    0.0000 C   0  0
   16.0008    6.2317    0.0000 C   0  0
   15.2848    5.8214    0.0000 C   0  0
   14.5687    6.2317    0.0000 C   0  0
   13.8527    5.8214    0.0000 C   0  0
   13.1367    6.2317    0.0000 C   0  0
   12.4207    5.8214    0.0000 C   0  0
   11.7047    6.2317    0.0000 C   0  0
   10.9887    5.8214    0.0000 C   0  0
   10.2727    6.2317    0.0000 C   0  0
   15.7402    7.3619    0.0000 C   0  0
   15.0242    6.9516    0.0000 C   0  0
   14.3082    7.3619    0.0000 C   0  0
   13.5922    6.9516    0.0000 C   0  0
   12.8762    7.3619    0.0000 C   0  0
   12.1602    6.9516    0.0000 C   0  0
   11.4441    7.3619    0.0000 C   0  0
   10.7281    6.9516    0.0000 C   0  0
   10.0121    7.3619    0.0000 C   0  0
    9.2961    6.9516    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9516    0.0000 C   0  0
    7.1480    7.3619    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010022

> <Synonyms>
LMGP02010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010022

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

> <MMDid>
26466

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.2973    6.9516    0.0000 C   0  0
   18.5870    7.3605    0.0000 C   0  0
   17.8765    6.9516    0.0000 O   0  0
   17.1662    7.3605    0.0000 C   0  0
   17.1662    8.1817    0.0000 O   0  0
   18.8867    6.2413    0.0000 O   0  0
   16.4560    6.9516    0.0000 C   0  0
   20.0079    7.3618    0.0000 C   0  0
   20.7183    6.9516    0.0000 O   0  0
   22.4771    6.9345    0.0000 O   0  0
   23.1875    6.5243    0.0000 C   0  0
   23.8981    6.9345    0.0000 C   0  0
   24.6085    6.5243    0.0000 N   0  0
   21.7292    7.2390    0.0000 P   0  0
   21.3673    6.6117    0.0000 O   0  0
   21.7292    7.9870    0.0000 O   0  0
   18.1426    5.8214    0.0000 C   0  0
   18.1426    5.0000    0.0000 O   0  0
   17.4322    6.2318    0.0000 C   0  0
   16.7166    5.8214    0.0000 C   0  0
   16.0006    6.2317    0.0000 C   0  0
   15.2846    5.8214    0.0000 C   0  0
   14.5686    6.2317    0.0000 C   0  0
   13.8526    5.8214    0.0000 C   0  0
   13.1366    6.2317    0.0000 C   0  0
   12.4206    5.8214    0.0000 C   0  0
   11.7046    6.2317    0.0000 C   0  0
   10.9886    5.8214    0.0000 C   0  0
   10.2726    6.2317    0.0000 C   0  0
    9.5566    5.8214    0.0000 C   0  0
    8.8406    6.2317    0.0000 C   0  0
   15.7401    7.3618    0.0000 C   0  0
   15.0241    6.9516    0.0000 C   0  0
   14.3081    7.3618    0.0000 C   0  0
   13.5921    6.9516    0.0000 C   0  0
   12.8761    7.3618    0.0000 C   0  0
   12.1601    6.9516    0.0000 C   0  0
   11.4441    7.3618    0.0000 C   0  0
   10.7280    6.9516    0.0000 C   0  0
   10.0120    7.3618    0.0000 C   0  0
    9.2960    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010023

> <Synonyms>
LMGP02010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010023

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26467

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.2972    6.9516    0.0000 C   0  0
   18.5868    7.3605    0.0000 C   0  0
   17.8763    6.9516    0.0000 O   0  0
   17.1661    7.3605    0.0000 C   0  0
   17.1661    8.1816    0.0000 O   0  0
   18.8866    6.2413    0.0000 O   0  0
   16.4559    6.9516    0.0000 C   0  0
   20.0077    7.3618    0.0000 C   0  0
   20.7181    6.9516    0.0000 O   0  0
   22.4769    6.9345    0.0000 O   0  0
   23.1873    6.5243    0.0000 C   0  0
   23.8979    6.9345    0.0000 C   0  0
   24.6083    6.5243    0.0000 N   0  0
   21.7290    7.2390    0.0000 P   0  0
   21.3671    6.6117    0.0000 O   0  0
   21.7290    7.9870    0.0000 O   0  0
   18.1424    5.8214    0.0000 C   0  0
   18.1424    5.0000    0.0000 O   0  0
   17.4321    6.2318    0.0000 C   0  0
   16.7165    5.8214    0.0000 C   0  0
   16.0005    6.2317    0.0000 C   0  0
   15.2845    5.8214    0.0000 C   0  0
   14.5685    6.2317    0.0000 C   0  0
   13.8525    5.8214    0.0000 C   0  0
   13.1365    6.2317    0.0000 C   0  0
   12.4205    5.8214    0.0000 C   0  0
   11.7045    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
   15.7400    7.3618    0.0000 C   0  0
   15.0240    6.9516    0.0000 C   0  0
   14.3080    7.3618    0.0000 C   0  0
   13.5920    6.9516    0.0000 C   0  0
   12.8760    7.3618    0.0000 C   0  0
   12.1600    6.9516    0.0000 C   0  0
   11.4440    7.3618    0.0000 C   0  0
   10.7280    6.9516    0.0000 C   0  0
   10.0120    7.3618    0.0000 C   0  0
    9.2960    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010024

> <Synonyms>
LMGP02010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26468

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2970    6.9516    0.0000 C   0  0
   18.5867    7.3605    0.0000 C   0  0
   17.8762    6.9516    0.0000 O   0  0
   17.1660    7.3605    0.0000 C   0  0
   17.1660    8.1816    0.0000 O   0  0
   18.8864    6.2412    0.0000 O   0  0
   16.4557    6.9516    0.0000 C   0  0
   20.0075    7.3618    0.0000 C   0  0
   20.7180    6.9516    0.0000 O   0  0
   22.4767    6.9345    0.0000 O   0  0
   23.1871    6.5243    0.0000 C   0  0
   23.8976    6.9345    0.0000 C   0  0
   24.6081    6.5243    0.0000 N   0  0
   21.7288    7.2390    0.0000 P   0  0
   21.3669    6.6117    0.0000 O   0  0
   21.7288    7.9870    0.0000 O   0  0
   18.1423    5.8214    0.0000 C   0  0
   18.1423    5.0000    0.0000 O   0  0
   17.4320    6.2318    0.0000 C   0  0
   16.7164    5.8214    0.0000 C   0  0
   16.0004    6.2317    0.0000 C   0  0
   15.2844    5.8214    0.0000 C   0  0
   14.5684    6.2317    0.0000 C   0  0
   13.8524    5.8214    0.0000 C   0  0
   13.1364    6.2317    0.0000 C   0  0
   12.4204    5.8214    0.0000 C   0  0
   11.7044    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
   15.7398    7.3618    0.0000 C   0  0
   15.0239    6.9516    0.0000 C   0  0
   14.3079    7.3618    0.0000 C   0  0
   13.5919    6.9516    0.0000 C   0  0
   12.8759    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0119    7.3618    0.0000 C   0  0
    9.2959    6.9516    0.0000 C   0  0
    8.5799    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMGP02010025
DB01966

> <Synonyms>
LMGP02010025
Di-Stearoyl-3-Sn-Phosphatidylethanolamine

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMGP02010025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26469

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3342    6.9566    0.0000 C   0  0
   18.6221    7.3666    0.0000 C   0  0
   17.9097    6.9566    0.0000 O   0  0
   17.1976    7.3666    0.0000 C   0  0
   17.1976    8.1899    0.0000 O   0  0
   18.9226    6.2445    0.0000 O   0  0
   16.4856    6.9566    0.0000 C   0  0
   20.0466    7.3679    0.0000 C   0  0
   20.7589    6.9566    0.0000 O   0  0
   22.5222    6.9395    0.0000 O   0  0
   23.2345    6.5282    0.0000 C   0  0
   23.9468    6.9395    0.0000 C   0  0
   24.6591    6.5282    0.0000 N   0  0
   21.7723    7.2448    0.0000 P   0  0
   21.4095    6.6159    0.0000 O   0  0
   21.7723    7.9947    0.0000 O   0  0
   18.1765    5.8235    0.0000 C   0  0
   18.1765    5.0000    0.0000 O   0  0
   17.4643    6.2350    0.0000 C   0  0
   16.7469    5.8235    0.0000 C   0  0
   16.0290    6.2349    0.0000 C   0  0
   15.3112    5.8235    0.0000 C   0  0
   14.5933    6.2349    0.0000 C   0  0
   13.8755    5.8235    0.0000 C   0  0
   13.1576    6.2349    0.0000 C   0  0
   12.4398    5.8235    0.0000 C   0  0
   11.7219    5.8235    0.0000 C   0  0
   11.0040    6.2349    0.0000 C   0  0
   10.2862    5.8235    0.0000 C   0  0
    9.5683    6.2349    0.0000 C   0  0
    8.8505    5.8235    0.0000 C   0  0
    8.1326    6.2349    0.0000 C   0  0
    7.4148    5.8235    0.0000 C   0  0
    6.6969    6.2349    0.0000 C   0  0
    5.9791    5.8235    0.0000 C   0  0
   15.7678    7.3679    0.0000 C   0  0
   15.0499    6.9566    0.0000 C   0  0
   14.3321    7.3679    0.0000 C   0  0
   13.6142    6.9566    0.0000 C   0  0
   12.8964    7.3679    0.0000 C   0  0
   12.1785    6.9566    0.0000 C   0  0
   11.4607    7.3679    0.0000 C   0  0
   10.7428    6.9566    0.0000 C   0  0
   10.0250    7.3679    0.0000 C   0  0
    9.3071    6.9566    0.0000 C   0  0
    8.5893    7.3679    0.0000 C   0  0
    7.8714    6.9566    0.0000 C   0  0
    7.1536    7.3679    0.0000 C   0  0
    6.4357    6.9566    0.0000 C   0  0
    5.7179    7.3679    0.0000 C   0  0
    5.0000    6.9566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010026

> <Synonyms>
LMGP02010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26470

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    5.8188    0.0000 C   0  0
   14.2784    6.2278    0.0000 C   0  0
   13.5647    5.8188    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    5.8188    0.0000 C   0  0
    9.9961    6.2278    0.0000 C   0  0
    9.2823    5.8188    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010027

> <Synonyms>
LMGP02010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26471

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2970    6.9516    0.0000 C   0  0
   18.5867    7.3605    0.0000 C   0  0
   17.8762    6.9516    0.0000 O   0  0
   17.1660    7.3605    0.0000 C   0  0
   17.1660    8.1816    0.0000 O   0  0
   18.8864    6.2412    0.0000 O   0  0
   16.4557    6.9516    0.0000 C   0  0
   20.0075    7.3618    0.0000 C   0  0
   20.7180    6.9516    0.0000 O   0  0
   22.4767    6.9345    0.0000 O   0  0
   23.1871    6.5243    0.0000 C   0  0
   23.8976    6.9345    0.0000 C   0  0
   24.6081    6.5243    0.0000 N   0  0
   21.7288    7.2390    0.0000 P   0  0
   21.3669    6.6117    0.0000 O   0  0
   21.7288    7.9870    0.0000 O   0  0
   18.1423    5.8214    0.0000 C   0  0
   18.1423    5.0000    0.0000 O   0  0
   17.4320    6.2318    0.0000 C   0  0
   16.7164    5.8214    0.0000 C   0  0
   16.0004    6.2317    0.0000 C   0  0
   15.2844    5.8214    0.0000 C   0  0
   14.5684    6.2317    0.0000 C   0  0
   13.8524    5.8214    0.0000 C   0  0
   13.1364    6.2317    0.0000 C   0  0
   12.4204    5.8214    0.0000 C   0  0
   11.7044    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
   15.7398    7.3618    0.0000 C   0  0
   15.0239    6.9516    0.0000 C   0  0
   14.3079    7.3618    0.0000 C   0  0
   13.5919    6.9516    0.0000 C   0  0
   12.8759    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0119    7.3618    0.0000 C   0  0
    9.2959    6.9516    0.0000 C   0  0
    8.5799    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010028

> <Synonyms>
LMGP02010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010028

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26472

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.5232    6.9824    0.0000 C   0  0
   18.8016    7.3978    0.0000 C   0  0
   18.0799    6.9824    0.0000 O   0  0
   17.3584    7.3978    0.0000 C   0  0
   17.3584    8.2319    0.0000 O   0  0
   19.1061    6.2609    0.0000 O   0  0
   16.6370    6.9824    0.0000 C   0  0
   20.2449    7.3991    0.0000 C   0  0
   20.9666    6.9824    0.0000 O   0  0
   22.7532    6.9651    0.0000 O   0  0
   23.4748    6.5484    0.0000 C   0  0
   24.1966    6.9651    0.0000 C   0  0
   24.9183    6.5484    0.0000 N   0  0
   21.9934    7.2744    0.0000 P   0  0
   21.6258    6.6372    0.0000 O   0  0
   21.9934    8.0342    0.0000 O   0  0
   18.3502    5.8344    0.0000 C   0  0
   18.3502    5.0000    0.0000 O   0  0
   17.6286    6.2513    0.0000 C   0  0
   16.9017    5.8344    0.0000 C   0  0
   16.1744    6.2512    0.0000 C   0  0
   15.4471    5.8344    0.0000 C   0  0
   14.7198    6.2512    0.0000 C   0  0
   13.9925    5.8344    0.0000 C   0  0
   13.2651    6.2512    0.0000 C   0  0
   12.5378    5.8344    0.0000 C   0  0
   11.8105    5.8344    0.0000 C   0  0
   11.0832    6.2512    0.0000 C   0  0
   10.3559    5.8344    0.0000 C   0  0
    9.6286    5.8344    0.0000 C   0  0
    8.9012    6.2512    0.0000 C   0  0
    8.1739    5.8344    0.0000 C   0  0
    7.4466    5.8344    0.0000 C   0  0
    6.7193    6.2512    0.0000 C   0  0
    5.9920    5.8344    0.0000 C   0  0
   15.9097    7.3991    0.0000 C   0  0
   15.1824    6.9824    0.0000 C   0  0
   14.4551    7.3991    0.0000 C   0  0
   13.7278    6.9824    0.0000 C   0  0
   13.0005    7.3991    0.0000 C   0  0
   12.2732    6.9824    0.0000 C   0  0
   11.5458    7.3991    0.0000 C   0  0
   10.8185    7.3991    0.0000 C   0  0
   10.0912    6.9824    0.0000 C   0  0
    9.3639    7.3991    0.0000 C   0  0
    8.6366    7.3991    0.0000 C   0  0
    7.9093    6.9824    0.0000 C   0  0
    7.1819    7.3991    0.0000 C   0  0
    6.4546    7.3991    0.0000 C   0  0
    5.7273    6.9824    0.0000 C   0  0
    5.0000    7.3991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010029

> <Synonyms>
LMGP02010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010029

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26473

> <Molecular_Formula>
C41H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.4470    6.9720    0.0000 C   0  0
   18.7292    7.3852    0.0000 C   0  0
   18.0113    6.9720    0.0000 O   0  0
   17.2936    7.3852    0.0000 C   0  0
   17.2936    8.2150    0.0000 O   0  0
   19.0321    6.2543    0.0000 O   0  0
   16.5759    6.9720    0.0000 C   0  0
   20.1650    7.3865    0.0000 C   0  0
   20.8829    6.9720    0.0000 O   0  0
   22.6601    6.9548    0.0000 O   0  0
   23.3779    6.5403    0.0000 C   0  0
   24.0959    6.9548    0.0000 C   0  0
   24.8138    6.5403    0.0000 N   0  0
   21.9043    7.2624    0.0000 P   0  0
   21.5386    6.6286    0.0000 O   0  0
   21.9043    8.0183    0.0000 O   0  0
   18.2802    5.8300    0.0000 C   0  0
   18.2802    5.0000    0.0000 O   0  0
   17.5624    6.2447    0.0000 C   0  0
   16.8393    5.8300    0.0000 C   0  0
   16.1158    6.2446    0.0000 C   0  0
   15.3923    5.8300    0.0000 C   0  0
   14.6688    6.2446    0.0000 C   0  0
   13.9453    5.8300    0.0000 C   0  0
   13.2218    6.2446    0.0000 C   0  0
   12.4983    5.8300    0.0000 C   0  0
   11.7748    5.8300    0.0000 C   0  0
   11.0513    6.2446    0.0000 C   0  0
   10.3278    6.2446    0.0000 C   0  0
    9.6043    5.8300    0.0000 C   0  0
    8.8808    6.2446    0.0000 C   0  0
    8.1573    5.8300    0.0000 C   0  0
    7.4338    6.2446    0.0000 C   0  0
    6.7103    5.8300    0.0000 C   0  0
    5.9868    6.2446    0.0000 C   0  0
   15.8525    7.3865    0.0000 C   0  0
   15.1290    6.9720    0.0000 C   0  0
   14.4055    7.3865    0.0000 C   0  0
   13.6820    6.9720    0.0000 C   0  0
   12.9585    7.3865    0.0000 C   0  0
   12.2350    6.9720    0.0000 C   0  0
   11.5115    7.3865    0.0000 C   0  0
   10.7880    7.3865    0.0000 C   0  0
   10.0645    6.9720    0.0000 C   0  0
    9.3410    6.9720    0.0000 C   0  0
    8.6175    7.3865    0.0000 C   0  0
    7.8940    6.9720    0.0000 C   0  0
    7.1705    7.3865    0.0000 C   0  0
    6.4470    6.9720    0.0000 C   0  0
    5.7235    7.3865    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010030

> <Synonyms>
LMGP02010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010030

> <Canonical_Smiles>
CCCCCC\C=C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C=C\CCCCCC

> <MMDid>
26474

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
    6.6089    5.7808    0.0000 C   0  0
    5.9283    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010031

> <Synonyms>
LMGP02010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26475

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
    7.7808    5.7310    0.0000 C   0  0
    7.1436    6.0962    0.0000 C   0  0
    6.5063    5.7310    0.0000 C   0  0
    5.8691    6.0962    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010032

> <Synonyms>
LMGP02010032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26476

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    7.1020    0.0000 C   0  0
    9.4606    6.7369    0.0000 C   0  0
    8.8234    7.1020    0.0000 C   0  0
    8.1861    6.7369    0.0000 C   0  0
    7.5489    7.1020    0.0000 C   0  0
    6.9117    6.7369    0.0000 C   0  0
    6.2745    7.1020    0.0000 C   0  0
    5.6372    6.7369    0.0000 C   0  0
    5.0000    7.1020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010033

> <Synonyms>
LMGP02010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26477

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3716    6.9618    0.0000 C   0  0
   18.6576    7.3728    0.0000 C   0  0
   17.9434    6.9618    0.0000 O   0  0
   17.2294    7.3728    0.0000 C   0  0
   17.2294    8.1982    0.0000 O   0  0
   18.9589    6.2477    0.0000 O   0  0
   16.5155    6.9618    0.0000 C   0  0
   20.0858    7.3741    0.0000 C   0  0
   20.8000    6.9618    0.0000 O   0  0
   22.5679    6.9446    0.0000 O   0  0
   23.2820    6.5322    0.0000 C   0  0
   23.9963    6.9446    0.0000 C   0  0
   24.7104    6.5322    0.0000 N   0  0
   21.8161    7.2506    0.0000 P   0  0
   21.4523    6.6201    0.0000 O   0  0
   21.8161    8.0026    0.0000 O   0  0
   18.2109    5.8257    0.0000 C   0  0
   18.2109    5.0000    0.0000 O   0  0
   17.4968    6.2382    0.0000 C   0  0
   16.7775    5.8257    0.0000 C   0  0
   16.0578    6.2381    0.0000 C   0  0
   15.3381    5.8257    0.0000 C   0  0
   14.6183    6.2381    0.0000 C   0  0
   13.8986    5.8257    0.0000 C   0  0
   13.1789    6.2381    0.0000 C   0  0
   12.4592    5.8257    0.0000 C   0  0
   11.7394    5.8257    0.0000 C   0  0
   11.0197    6.2381    0.0000 C   0  0
   10.3000    5.8257    0.0000 C   0  0
    9.5803    6.2381    0.0000 C   0  0
    8.8605    5.8257    0.0000 C   0  0
    8.1408    6.2381    0.0000 C   0  0
    7.4211    5.8257    0.0000 C   0  0
    6.7014    6.2381    0.0000 C   0  0
    5.9816    5.8257    0.0000 C   0  0
   15.7959    7.3741    0.0000 C   0  0
   15.0762    6.9618    0.0000 C   0  0
   14.3564    7.3741    0.0000 C   0  0
   13.6367    6.9618    0.0000 C   0  0
   12.9170    7.3741    0.0000 C   0  0
   12.1973    6.9618    0.0000 C   0  0
   11.4775    7.3741    0.0000 C   0  0
   10.7578    6.9618    0.0000 C   0  0
   10.0381    7.3741    0.0000 C   0  0
    9.3184    7.3741    0.0000 C   0  0
    8.5986    6.9618    0.0000 C   0  0
    7.8789    7.3741    0.0000 C   0  0
    7.1592    6.9618    0.0000 C   0  0
    6.4395    7.3741    0.0000 C   0  0
    5.7197    6.9618    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010034

> <Synonyms>
LMGP02010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010034

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
26478

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0  1  0  0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.6484    0.0000 C   0  0
   16.5096    5.9723    0.0000 C   0  0
   15.9444    5.6484    0.0000 C   0  0
   15.3792    5.9723    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
    8.0316    5.9723    0.0000 C   0  0
    7.4665    5.6484    0.0000 C   0  0
    6.9013    5.9723    0.0000 C   0  0
    6.3361    5.6484    0.0000 C   0  0
    5.7709    5.9723    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.8644    0.0000 C   0  0
   15.7387    6.5406    0.0000 C   0  0
   15.1735    6.8644    0.0000 C   0  0
   14.6083    6.5406    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010035

> <Synonyms>
LMGP02010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
26479

> <Molecular_Formula>
C57H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.765606

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0747    6.2121    0.0000 C   0  0
    7.3701    5.8083    0.0000 C   0  0
    6.6655    6.2121    0.0000 C   0  0
    5.9610    5.8083    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010038

> <Synonyms>
LMGP02010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
26480

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2970    6.9516    0.0000 C   0  0  1  0  0  0
   18.5867    7.3605    0.0000 C   0  0
   17.8762    6.9516    0.0000 O   0  0
   17.1660    7.3605    0.0000 C   0  0
   17.1660    8.1816    0.0000 O   0  0
   18.8864    6.2412    0.0000 O   0  0
   16.4557    6.9516    0.0000 C   0  0
   20.0075    7.3618    0.0000 C   0  0
   20.7180    6.9516    0.0000 O   0  0
   22.4767    6.9345    0.0000 O   0  0
   23.1871    6.5243    0.0000 C   0  0
   23.8976    6.9345    0.0000 C   0  0
   24.6081    6.5243    0.0000 N   0  0
   21.7288    7.2390    0.0000 P   0  0
   21.3669    6.6117    0.0000 O   0  0
   21.7288    7.9870    0.0000 O   0  0
   18.1423    5.8214    0.0000 C   0  0
   18.1423    5.0000    0.0000 O   0  0
   17.4320    6.2318    0.0000 C   0  0
   16.7164    5.8214    0.0000 C   0  0
   16.0004    6.2317    0.0000 C   0  0
   15.2844    5.8214    0.0000 C   0  0
   14.5684    6.2317    0.0000 C   0  0
   13.8524    5.8214    0.0000 C   0  0
   13.1364    6.2317    0.0000 C   0  0
   12.4204    5.8214    0.0000 C   0  0
   11.7044    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
   15.7398    7.3618    0.0000 C   0  0
   15.0239    6.9516    0.0000 C   0  0
   14.3079    7.3618    0.0000 C   0  0
   13.5919    6.9516    0.0000 C   0  0
   12.8759    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0119    7.3618    0.0000 C   0  0
    9.2959    6.9516    0.0000 C   0  0
    8.5799    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010039

> <Synonyms>
LMGP02010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010039

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26481

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    5.7808    0.0000 C   0  0
   14.7760    6.1708    0.0000 C   0  0
   14.0954    5.7808    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    5.7808    0.0000 C   0  0
   10.6924    6.1708    0.0000 C   0  0
   10.0118    5.7808    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
    6.6089    5.7808    0.0000 C   0  0
    5.9283    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    7.2450    0.0000 C   0  0
   13.8478    6.8551    0.0000 C   0  0
   13.1672    7.2450    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    7.2450    0.0000 C   0  0
    9.7642    6.8551    0.0000 C   0  0
    9.0836    7.2450    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010040

> <Synonyms>
LMGP02010040

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010040

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26482

> <Molecular_Formula>
C45H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3716    6.9618    0.0000 C   0  0
   18.6576    7.3728    0.0000 C   0  0
   17.9434    6.9618    0.0000 O   0  0
   17.2295    7.3728    0.0000 C   0  0
   17.2295    8.1982    0.0000 O   0  0
   18.9589    6.2477    0.0000 O   0  0
   16.5155    6.9618    0.0000 C   0  0
   20.0859    7.3741    0.0000 C   0  0
   20.8000    6.9618    0.0000 O   0  0
   22.5679    6.9446    0.0000 O   0  0
   23.2821    6.5322    0.0000 C   0  0
   23.9963    6.9446    0.0000 C   0  0
   24.7104    6.5322    0.0000 N   0  0
   21.8161    7.2506    0.0000 P   0  0
   21.4523    6.6201    0.0000 O   0  0
   21.8161    8.0026    0.0000 O   0  0
   18.2109    5.8257    0.0000 C   0  0
   18.2109    5.0000    0.0000 O   0  0
   17.4969    6.2382    0.0000 C   0  0
   16.7775    5.8257    0.0000 C   0  0
   16.0578    6.2381    0.0000 C   0  0
   15.3381    5.8257    0.0000 C   0  0
   14.6183    6.2381    0.0000 C   0  0
   13.8986    5.8257    0.0000 C   0  0
   13.1789    6.2381    0.0000 C   0  0
   12.4592    5.8257    0.0000 C   0  0
   11.7394    5.8257    0.0000 C   0  0
   11.0197    6.2381    0.0000 C   0  0
   10.3000    5.8257    0.0000 C   0  0
    9.5803    5.8257    0.0000 C   0  0
    8.8605    6.2381    0.0000 C   0  0
    8.1408    5.8257    0.0000 C   0  0
    7.4211    6.2381    0.0000 C   0  0
    6.7014    5.8257    0.0000 C   0  0
    5.9816    6.2381    0.0000 C   0  0
   15.7959    7.3741    0.0000 C   0  0
   15.0762    6.9618    0.0000 C   0  0
   14.3564    7.3741    0.0000 C   0  0
   13.6367    6.9618    0.0000 C   0  0
   12.9170    7.3741    0.0000 C   0  0
   12.1973    6.9618    0.0000 C   0  0
   11.4775    7.3741    0.0000 C   0  0
   10.7578    6.9618    0.0000 C   0  0
   10.0381    7.3741    0.0000 C   0  0
    9.3184    6.9618    0.0000 C   0  0
    8.5986    7.3741    0.0000 C   0  0
    7.8789    6.9618    0.0000 C   0  0
    7.1592    7.3741    0.0000 C   0  0
    6.4395    6.9618    0.0000 C   0  0
    5.7197    7.3741    0.0000 C   0  0
    5.0000    6.9618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010043

> <Synonyms>
LMGP02010043

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010043

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26483

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.4092    6.9669    0.0000 C   0  0
   18.6933    7.3790    0.0000 C   0  0
   17.9772    6.9669    0.0000 O   0  0
   17.2615    7.3790    0.0000 C   0  0
   17.2615    8.2066    0.0000 O   0  0
   18.9954    6.2510    0.0000 O   0  0
   16.5457    6.9669    0.0000 C   0  0
   20.1253    7.3803    0.0000 C   0  0
   20.8413    6.9669    0.0000 O   0  0
   22.6139    6.9496    0.0000 O   0  0
   23.3299    6.5362    0.0000 C   0  0
   24.0460    6.9496    0.0000 C   0  0
   24.7620    6.5362    0.0000 N   0  0
   21.8601    7.2565    0.0000 P   0  0
   21.4954    6.6243    0.0000 O   0  0
   21.8601    8.0104    0.0000 O   0  0
   18.2454    5.8278    0.0000 C   0  0
   18.2454    5.0000    0.0000 O   0  0
   17.5296    6.2415    0.0000 C   0  0
   16.8083    5.8278    0.0000 C   0  0
   16.0867    6.2414    0.0000 C   0  0
   15.3651    5.8278    0.0000 C   0  0
   14.6435    6.2414    0.0000 C   0  0
   13.9219    5.8278    0.0000 C   0  0
   13.2003    6.2414    0.0000 C   0  0
   12.4787    5.8278    0.0000 C   0  0
   11.7571    5.8278    0.0000 C   0  0
   11.0355    6.2414    0.0000 C   0  0
   10.3139    5.8278    0.0000 C   0  0
    9.5922    5.8278    0.0000 C   0  0
    8.8706    6.2414    0.0000 C   0  0
    8.1490    5.8278    0.0000 C   0  0
    7.4274    5.8278    0.0000 C   0  0
    6.7058    6.2414    0.0000 C   0  0
    5.9842    5.8278    0.0000 C   0  0
   15.8241    7.3803    0.0000 C   0  0
   15.1025    6.9669    0.0000 C   0  0
   14.3809    7.3803    0.0000 C   0  0
   13.6593    6.9669    0.0000 C   0  0
   12.9377    7.3803    0.0000 C   0  0
   12.2161    6.9669    0.0000 C   0  0
   11.4945    7.3803    0.0000 C   0  0
   10.7729    6.9669    0.0000 C   0  0
   10.0513    7.3803    0.0000 C   0  0
    9.3297    6.9669    0.0000 C   0  0
    8.6080    7.3803    0.0000 C   0  0
    7.8864    6.9669    0.0000 C   0  0
    7.1648    7.3803    0.0000 C   0  0
    6.4432    6.9669    0.0000 C   0  0
    5.7216    7.3803    0.0000 C   0  0
    5.0000    6.9669    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010045

> <Synonyms>
LMGP02010045

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010045

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26484

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2970    6.9516    0.0000 C   0  0
   18.5867    7.3605    0.0000 C   0  0
   17.8762    6.9516    0.0000 O   0  0
   17.1660    7.3605    0.0000 C   0  0
   17.1660    8.1816    0.0000 O   0  0
   18.8864    6.2412    0.0000 O   0  0
   16.4557    6.9516    0.0000 C   0  0
   20.0075    7.3618    0.0000 C   0  0
   20.7180    6.9516    0.0000 O   0  0
   22.4767    6.9345    0.0000 O   0  0
   23.1871    6.5243    0.0000 C   0  0
   23.8976    6.9345    0.0000 C   0  0
   24.6081    6.5243    0.0000 N   0  0
   21.7288    7.2390    0.0000 P   0  0
   21.3669    6.6117    0.0000 O   0  0
   21.7288    7.9870    0.0000 O   0  0
   18.1423    5.8214    0.0000 C   0  0
   18.1423    5.0000    0.0000 O   0  0
   17.4320    6.2318    0.0000 C   0  0
   16.7164    5.8214    0.0000 C   0  0
   16.0004    6.2317    0.0000 C   0  0
   15.2844    5.8214    0.0000 C   0  0
   14.5684    6.2317    0.0000 C   0  0
   13.8524    5.8214    0.0000 C   0  0
   13.1364    6.2317    0.0000 C   0  0
   12.4204    5.8214    0.0000 C   0  0
   11.7044    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
   15.7398    7.3618    0.0000 C   0  0
   15.0239    6.9516    0.0000 C   0  0
   14.3079    7.3618    0.0000 C   0  0
   13.5919    6.9516    0.0000 C   0  0
   12.8759    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0119    7.3618    0.0000 C   0  0
    9.2959    6.9516    0.0000 C   0  0
    8.5799    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010046

> <Synonyms>
LMGP02010046

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010046

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26485

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3342    6.9566    0.0000 C   0  0
   18.6220    7.3666    0.0000 C   0  0
   17.9097    6.9566    0.0000 O   0  0
   17.1976    7.3666    0.0000 C   0  0
   17.1976    8.1899    0.0000 O   0  0
   18.9225    6.2445    0.0000 O   0  0
   16.4855    6.9566    0.0000 C   0  0
   20.0466    7.3679    0.0000 C   0  0
   20.7589    6.9566    0.0000 O   0  0
   22.5222    6.9395    0.0000 O   0  0
   23.2344    6.5282    0.0000 C   0  0
   23.9468    6.9395    0.0000 C   0  0
   24.6591    6.5282    0.0000 N   0  0
   21.7723    7.2448    0.0000 P   0  0
   21.4095    6.6159    0.0000 O   0  0
   21.7723    7.9947    0.0000 O   0  0
   18.1765    5.8235    0.0000 C   0  0
   18.1765    5.0000    0.0000 O   0  0
   17.4643    6.2350    0.0000 C   0  0
   16.7469    5.8235    0.0000 C   0  0
   16.0290    6.2349    0.0000 C   0  0
   15.3112    5.8235    0.0000 C   0  0
   14.5933    6.2349    0.0000 C   0  0
   13.8754    5.8235    0.0000 C   0  0
   13.1576    6.2349    0.0000 C   0  0
   12.4397    5.8235    0.0000 C   0  0
   11.7219    6.2349    0.0000 C   0  0
   11.0040    5.8235    0.0000 C   0  0
   10.2862    6.2349    0.0000 C   0  0
    9.5683    5.8235    0.0000 C   0  0
    8.8505    6.2349    0.0000 C   0  0
    8.1326    5.8235    0.0000 C   0  0
    7.4148    6.2349    0.0000 C   0  0
    6.6969    5.8235    0.0000 C   0  0
    5.9791    6.2349    0.0000 C   0  0
   15.7678    7.3679    0.0000 C   0  0
   15.0499    6.9566    0.0000 C   0  0
   14.3321    7.3679    0.0000 C   0  0
   13.6142    6.9566    0.0000 C   0  0
   12.8964    7.3679    0.0000 C   0  0
   12.1785    6.9566    0.0000 C   0  0
   11.4607    7.3679    0.0000 C   0  0
   10.7428    7.3679    0.0000 C   0  0
   10.0250    6.9566    0.0000 C   0  0
    9.3071    7.3679    0.0000 C   0  0
    8.5893    6.9566    0.0000 C   0  0
    7.8714    7.3679    0.0000 C   0  0
    7.1536    6.9566    0.0000 C   0  0
    6.4357    7.3679    0.0000 C   0  0
    5.7179    6.9566    0.0000 C   0  0
    5.0000    7.3679    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010049

> <Synonyms>
LMGP02010049

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010049

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26486

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.2970    6.9516    0.0000 C   0  0
   18.5867    7.3605    0.0000 C   0  0
   17.8762    6.9516    0.0000 O   0  0
   17.1660    7.3605    0.0000 C   0  0
   17.1660    8.1816    0.0000 O   0  0
   18.8864    6.2412    0.0000 O   0  0
   16.4557    6.9516    0.0000 C   0  0
   20.0075    7.3618    0.0000 C   0  0
   20.7180    6.9516    0.0000 O   0  0
   22.4767    6.9345    0.0000 O   0  0
   23.1871    6.5243    0.0000 C   0  0
   23.8976    6.9345    0.0000 C   0  0
   24.6081    6.5243    0.0000 N   0  0
   21.7288    7.2390    0.0000 P   0  0
   21.3669    6.6117    0.0000 O   0  0
   21.7288    7.9870    0.0000 O   0  0
   18.1423    5.8214    0.0000 C   0  0
   18.1423    5.0000    0.0000 O   0  0
   17.4320    6.2318    0.0000 C   0  0
   16.7164    5.8214    0.0000 C   0  0
   16.0004    6.2317    0.0000 C   0  0
   15.2844    5.8214    0.0000 C   0  0
   14.5684    6.2317    0.0000 C   0  0
   13.8524    5.8214    0.0000 C   0  0
   13.1364    6.2317    0.0000 C   0  0
   12.4204    5.8214    0.0000 C   0  0
   11.7044    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
   15.7398    7.3618    0.0000 C   0  0
   15.0239    6.9516    0.0000 C   0  0
   14.3079    7.3618    0.0000 C   0  0
   13.5919    6.9516    0.0000 C   0  0
   12.8759    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0119    7.3618    0.0000 C   0  0
    9.2959    6.9516    0.0000 C   0  0
    8.5799    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010051

> <Synonyms>
LMGP02010051

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010051

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26487

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   13.5699    6.9518    0.0000 C   0  0
   12.8596    7.3607    0.0000 C   0  0
   12.1490    6.9518    0.0000 O   0  0
   11.4387    7.3607    0.0000 C   0  0
   11.4387    8.1819    0.0000 O   0  0
   13.1593    6.2414    0.0000 O   0  0
   10.7284    6.9518    0.0000 C   0  0
   14.2805    7.3620    0.0000 C   0  0
   14.9910    6.9518    0.0000 O   0  0
   16.7499    6.9347    0.0000 O   0  0
   17.4604    6.5244    0.0000 C   0  0
   18.1710    6.9347    0.0000 C   0  0
   18.8815    6.5244    0.0000 N   0  0
   16.0020    7.2392    0.0000 P   0  0
   15.6401    6.6118    0.0000 O   0  0
   16.0020    7.9873    0.0000 O   0  0
   12.4151    5.8215    0.0000 C   0  0
   12.4151    5.0000    0.0000 O   0  0
   11.7047    6.2319    0.0000 C   0  0
   10.9890    5.8215    0.0000 C   0  0
   10.2730    6.2318    0.0000 C   0  0
    9.5569    5.8215    0.0000 C   0  0
    8.8409    6.2318    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
    6.6927    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
    5.2606    5.8215    0.0000 C   0  0
   10.0124    7.3620    0.0000 C   0  0
    9.2964    6.9518    0.0000 C   0  0
    8.5803    7.3620    0.0000 C   0  0
    7.8642    6.9518    0.0000 C   0  0
    7.1482    7.3620    0.0000 C   0  0
    6.4321    6.9518    0.0000 C   0  0
    5.7161    7.3620    0.0000 C   0  0
    5.0000    6.9518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010053

> <Synonyms>
LMGP02010053

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010053

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26488

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   14.0253    6.9517    0.0000 C   0  0
   13.3150    7.3607    0.0000 C   0  0
   12.6044    6.9517    0.0000 O   0  0
   11.8941    7.3607    0.0000 C   0  0
   11.8941    8.1819    0.0000 O   0  0
   13.6147    6.2414    0.0000 O   0  0
   11.1838    6.9517    0.0000 C   0  0
   14.7359    7.3620    0.0000 C   0  0
   15.4464    6.9517    0.0000 O   0  0
   17.2053    6.9346    0.0000 O   0  0
   17.9158    6.5244    0.0000 C   0  0
   18.6264    6.9346    0.0000 C   0  0
   19.3369    6.5244    0.0000 N   0  0
   16.4573    7.2392    0.0000 P   0  0
   16.0954    6.6118    0.0000 O   0  0
   16.4573    7.9872    0.0000 O   0  0
   12.8705    5.8215    0.0000 C   0  0
   12.8705    5.0000    0.0000 O   0  0
   12.1601    6.2319    0.0000 C   0  0
   11.4445    5.8215    0.0000 C   0  0
   10.7284    6.2318    0.0000 C   0  0
   10.0124    5.8215    0.0000 C   0  0
    9.2963    6.2318    0.0000 C   0  0
    8.5803    5.8215    0.0000 C   0  0
    7.8642    6.2318    0.0000 C   0  0
    7.1482    5.8215    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   10.4679    7.3620    0.0000 C   0  0
    9.7518    6.9517    0.0000 C   0  0
    9.0358    7.3620    0.0000 C   0  0
    8.3197    6.9517    0.0000 C   0  0
    7.6036    7.3620    0.0000 C   0  0
    6.8876    6.9517    0.0000 C   0  0
    6.1715    7.3620    0.0000 C   0  0
    5.4555    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010054

> <Synonyms>
LMGP02010054

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010054

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26489

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   14.2858    6.9517    0.0000 C   0  0
   13.5755    7.3607    0.0000 C   0  0
   12.8649    6.9517    0.0000 O   0  0
   12.1546    7.3607    0.0000 C   0  0
   12.1546    8.1818    0.0000 O   0  0
   13.8752    6.2413    0.0000 O   0  0
   11.4443    6.9517    0.0000 C   0  0
   14.9964    7.3620    0.0000 C   0  0
   15.7069    6.9517    0.0000 O   0  0
   17.4658    6.9346    0.0000 O   0  0
   18.1763    6.5244    0.0000 C   0  0
   18.8868    6.9346    0.0000 C   0  0
   19.5973    6.5244    0.0000 N   0  0
   16.7178    7.2391    0.0000 P   0  0
   16.3559    6.6118    0.0000 O   0  0
   16.7178    7.9872    0.0000 O   0  0
   13.1310    5.8215    0.0000 C   0  0
   13.1310    5.0000    0.0000 O   0  0
   12.4206    6.2319    0.0000 C   0  0
   11.7050    5.8215    0.0000 C   0  0
   10.9889    6.2318    0.0000 C   0  0
   10.2729    5.8215    0.0000 C   0  0
    9.5568    6.2318    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1248    6.2318    0.0000 C   0  0
    7.4087    5.8215    0.0000 C   0  0
    6.6927    6.2318    0.0000 C   0  0
    5.9766    5.8215    0.0000 C   0  0
    5.2606    6.2318    0.0000 C   0  0
   10.7284    7.3620    0.0000 C   0  0
   10.0123    6.9517    0.0000 C   0  0
    9.2963    7.3620    0.0000 C   0  0
    8.5802    6.9517    0.0000 C   0  0
    7.8642    7.3620    0.0000 C   0  0
    7.1481    6.9517    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7160    6.9517    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010055

> <Synonyms>
LMGP02010055

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010055

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26490

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   14.7412    6.9517    0.0000 C   0  0
   14.0309    7.3606    0.0000 C   0  0
   13.3203    6.9517    0.0000 O   0  0
   12.6100    7.3606    0.0000 C   0  0
   12.6100    8.1818    0.0000 O   0  0
   14.3306    6.2413    0.0000 O   0  0
   11.8997    6.9517    0.0000 C   0  0
   15.4518    7.3619    0.0000 C   0  0
   16.1623    6.9517    0.0000 O   0  0
   17.9212    6.9346    0.0000 O   0  0
   18.6316    6.5244    0.0000 C   0  0
   19.3422    6.9346    0.0000 C   0  0
   20.0527    6.5244    0.0000 N   0  0
   17.1732    7.2391    0.0000 P   0  0
   16.8113    6.6118    0.0000 O   0  0
   17.1732    7.9872    0.0000 O   0  0
   13.5864    5.8215    0.0000 C   0  0
   13.5864    5.0000    0.0000 O   0  0
   12.8760    6.2319    0.0000 C   0  0
   12.1604    5.8215    0.0000 C   0  0
   11.4444    6.2318    0.0000 C   0  0
   10.7283    5.8215    0.0000 C   0  0
   10.0123    6.2318    0.0000 C   0  0
    9.2962    5.8215    0.0000 C   0  0
    8.5802    6.2318    0.0000 C   0  0
    7.8642    5.8215    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4321    5.8215    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   11.1838    7.3619    0.0000 C   0  0
   10.4678    6.9517    0.0000 C   0  0
    9.7517    7.3619    0.0000 C   0  0
    9.0357    6.9517    0.0000 C   0  0
    8.3196    7.3619    0.0000 C   0  0
    7.6036    6.9517    0.0000 C   0  0
    6.8876    7.3619    0.0000 C   0  0
    6.1715    6.9517    0.0000 C   0  0
    5.4555    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010056

> <Synonyms>
LMGP02010056

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010056

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26491

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0017    6.9517    0.0000 C   0  0
   14.2914    7.3606    0.0000 C   0  0
   13.5808    6.9517    0.0000 O   0  0
   12.8705    7.3606    0.0000 C   0  0
   12.8705    8.1818    0.0000 O   0  0
   14.5911    6.2413    0.0000 O   0  0
   12.1603    6.9517    0.0000 C   0  0
   15.7123    7.3619    0.0000 C   0  0
   16.4228    6.9517    0.0000 O   0  0
   18.1816    6.9346    0.0000 O   0  0
   18.8921    6.5244    0.0000 C   0  0
   19.6027    6.9346    0.0000 C   0  0
   20.3131    6.5244    0.0000 N   0  0
   17.4337    7.2391    0.0000 P   0  0
   17.0718    6.6118    0.0000 O   0  0
   17.4337    7.9872    0.0000 O   0  0
   13.8469    5.8215    0.0000 C   0  0
   13.8469    5.0000    0.0000 O   0  0
   13.1366    6.2319    0.0000 C   0  0
   12.4209    5.8215    0.0000 C   0  0
   11.7049    6.2318    0.0000 C   0  0
   10.9888    5.8215    0.0000 C   0  0
   10.2728    6.2318    0.0000 C   0  0
    9.5568    5.8215    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
    6.6926    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
    5.2606    5.8215    0.0000 C   0  0
   11.4443    7.3619    0.0000 C   0  0
   10.7283    6.9517    0.0000 C   0  0
   10.0122    7.3619    0.0000 C   0  0
    9.2962    6.9517    0.0000 C   0  0
    8.5802    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010057

> <Synonyms>
LMGP02010057

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010057

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26492

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.4571    6.9517    0.0000 C   0  0  1  0  0  0
   14.7468    7.3606    0.0000 C   0  0
   14.0362    6.9517    0.0000 O   0  0
   13.3259    7.3606    0.0000 C   0  0
   13.3259    8.1818    0.0000 O   0  0
   15.0465    6.2413    0.0000 O   0  0
   12.6157    6.9517    0.0000 C   0  0
   16.1677    7.3619    0.0000 C   0  0
   16.8781    6.9517    0.0000 O   0  0
   18.6370    6.9346    0.0000 O   0  0
   19.3475    6.5243    0.0000 C   0  0
   20.0580    6.9346    0.0000 C   0  0
   20.7685    6.5243    0.0000 N   0  0
   17.8890    7.2391    0.0000 P   0  0
   17.5271    6.6118    0.0000 O   0  0
   17.8890    7.9871    0.0000 O   0  0
   14.3023    5.8214    0.0000 C   0  0
   14.3023    5.0000    0.0000 O   0  0
   13.5920    6.2319    0.0000 C   0  0
   12.8763    5.8214    0.0000 C   0  0
   12.1603    6.2318    0.0000 C   0  0
   11.4443    5.8214    0.0000 C   0  0
   10.7282    6.2318    0.0000 C   0  0
   10.0122    5.8214    0.0000 C   0  0
    9.2962    6.2318    0.0000 C   0  0
    8.5801    5.8214    0.0000 C   0  0
    7.8641    6.2318    0.0000 C   0  0
    7.1481    5.8214    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   11.8997    7.3619    0.0000 C   0  0
   11.1837    6.9517    0.0000 C   0  0
   10.4677    7.3619    0.0000 C   0  0
    9.7517    6.9517    0.0000 C   0  0
    9.0356    7.3619    0.0000 C   0  0
    8.3196    6.9517    0.0000 C   0  0
    7.6036    7.3619    0.0000 C   0  0
    6.8875    6.9517    0.0000 C   0  0
    6.1715    7.3619    0.0000 C   0  0
    5.4555    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010058

> <Synonyms>
LMGP02010058

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010058

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26493

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   15.7176    6.9517    0.0000 C   0  0
   15.0073    7.3606    0.0000 C   0  0
   14.2967    6.9517    0.0000 O   0  0
   13.5864    7.3606    0.0000 C   0  0
   13.5864    8.1817    0.0000 O   0  0
   15.3070    6.2413    0.0000 O   0  0
   12.8762    6.9517    0.0000 C   0  0
   16.4282    7.3619    0.0000 C   0  0
   17.1386    6.9517    0.0000 O   0  0
   18.8975    6.9346    0.0000 O   0  0
   19.6079    6.5243    0.0000 C   0  0
   20.3185    6.9346    0.0000 C   0  0
   21.0289    6.5243    0.0000 N   0  0
   18.1495    7.2391    0.0000 P   0  0
   17.7876    6.6118    0.0000 O   0  0
   18.1495    7.9871    0.0000 O   0  0
   14.5628    5.8214    0.0000 C   0  0
   14.5628    5.0000    0.0000 O   0  0
   13.8525    6.2319    0.0000 C   0  0
   13.1368    5.8214    0.0000 C   0  0
   12.4208    6.2318    0.0000 C   0  0
   11.7048    5.8214    0.0000 C   0  0
   10.9888    6.2318    0.0000 C   0  0
   10.2727    5.8214    0.0000 C   0  0
    9.5567    6.2318    0.0000 C   0  0
    8.8407    5.8214    0.0000 C   0  0
    8.1247    6.2318    0.0000 C   0  0
    7.4086    5.8214    0.0000 C   0  0
    6.6926    6.2318    0.0000 C   0  0
    5.9766    5.8214    0.0000 C   0  0
    5.2606    6.2318    0.0000 C   0  0
   12.1603    7.3619    0.0000 C   0  0
   11.4442    6.9517    0.0000 C   0  0
   10.7282    7.3619    0.0000 C   0  0
   10.0122    6.9517    0.0000 C   0  0
    9.2962    7.3619    0.0000 C   0  0
    8.5801    6.9517    0.0000 C   0  0
    7.8641    7.3619    0.0000 C   0  0
    7.1481    6.9517    0.0000 C   0  0
    6.4321    7.3619    0.0000 C   0  0
    5.7160    6.9517    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010059

> <Synonyms>
LMGP02010059

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010059

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26494

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   16.1730    6.9517    0.0000 C   0  0
   15.4626    7.3606    0.0000 C   0  0
   14.7521    6.9517    0.0000 O   0  0
   14.0418    7.3606    0.0000 C   0  0
   14.0418    8.1817    0.0000 O   0  0
   15.7624    6.2413    0.0000 O   0  0
   13.3316    6.9517    0.0000 C   0  0
   16.8835    7.3619    0.0000 C   0  0
   17.5940    6.9517    0.0000 O   0  0
   19.3528    6.9345    0.0000 O   0  0
   20.0633    6.5243    0.0000 C   0  0
   20.7738    6.9345    0.0000 C   0  0
   21.4843    6.5243    0.0000 N   0  0
   18.6049    7.2391    0.0000 P   0  0
   18.2430    6.6117    0.0000 O   0  0
   18.6049    7.9871    0.0000 O   0  0
   15.0182    5.8214    0.0000 C   0  0
   15.0182    5.0000    0.0000 O   0  0
   14.3079    6.2319    0.0000 C   0  0
   13.5922    5.8214    0.0000 C   0  0
   12.8762    6.2318    0.0000 C   0  0
   12.1602    5.8214    0.0000 C   0  0
   11.4442    6.2318    0.0000 C   0  0
   10.7282    5.8214    0.0000 C   0  0
   10.0121    6.2318    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5801    6.2318    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   12.6157    7.3619    0.0000 C   0  0
   11.8997    6.9517    0.0000 C   0  0
   11.1836    7.3619    0.0000 C   0  0
   10.4676    6.9517    0.0000 C   0  0
    9.7516    7.3619    0.0000 C   0  0
    9.0356    6.9517    0.0000 C   0  0
    8.3195    7.3619    0.0000 C   0  0
    7.6035    6.9517    0.0000 C   0  0
    6.8875    7.3619    0.0000 C   0  0
    6.1715    6.9517    0.0000 C   0  0
    5.4555    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010060

> <Synonyms>
LMGP02010060

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010060

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26495

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   16.4339    6.9517    0.0000 C   0  0
   15.7236    7.3607    0.0000 C   0  0
   15.0130    6.9517    0.0000 O   0  0
   14.3027    7.3607    0.0000 C   0  0
   14.3027    8.1818    0.0000 O   0  0
   16.0233    6.2413    0.0000 O   0  0
   13.5924    6.9517    0.0000 C   0  0
   17.1445    7.3620    0.0000 C   0  0
   17.8550    6.9517    0.0000 O   0  0
   19.6139    6.9346    0.0000 O   0  0
   20.3243    6.5244    0.0000 C   0  0
   21.0349    6.9346    0.0000 C   0  0
   21.7454    6.5244    0.0000 N   0  0
   18.8659    7.2391    0.0000 P   0  0
   18.5040    6.6118    0.0000 O   0  0
   18.8659    7.9872    0.0000 O   0  0
   15.2791    5.8215    0.0000 C   0  0
   15.2791    5.0000    0.0000 O   0  0
   14.5687    6.2319    0.0000 C   0  0
   13.8531    5.8215    0.0000 C   0  0
   13.1370    6.2318    0.0000 C   0  0
   12.4210    5.8215    0.0000 C   0  0
   11.7050    6.2318    0.0000 C   0  0
   10.9889    5.8215    0.0000 C   0  0
   10.2729    6.2318    0.0000 C   0  0
    9.5568    5.8215    0.0000 C   0  0
    8.8408    6.2318    0.0000 C   0  0
   12.8765    7.3620    0.0000 C   0  0
   12.1604    6.9517    0.0000 C   0  0
   11.4444    7.3620    0.0000 C   0  0
   10.7284    6.9517    0.0000 C   0  0
   10.0123    7.3620    0.0000 C   0  0
    9.2963    6.9517    0.0000 C   0  0
    8.5802    7.3620    0.0000 C   0  0
    7.8642    6.9517    0.0000 C   0  0
    7.1481    7.3620    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3620    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010061

> <Synonyms>
LMGP02010061

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010061

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26496

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.4335    6.9516    0.0000 C   0  0
   15.7231    7.3606    0.0000 C   0  0
   15.0126    6.9516    0.0000 O   0  0
   14.3023    7.3606    0.0000 C   0  0
   14.3023    8.1817    0.0000 O   0  0
   16.0229    6.2413    0.0000 O   0  0
   13.5921    6.9516    0.0000 C   0  0
   17.1440    7.3619    0.0000 C   0  0
   17.8545    6.9516    0.0000 O   0  0
   19.6133    6.9345    0.0000 O   0  0
   20.3237    6.5243    0.0000 C   0  0
   21.0343    6.9345    0.0000 C   0  0
   21.7447    6.5243    0.0000 N   0  0
   18.8654    7.2390    0.0000 P   0  0
   18.5035    6.6117    0.0000 O   0  0
   18.8654    7.9871    0.0000 O   0  0
   15.2787    5.8214    0.0000 C   0  0
   15.2787    5.0000    0.0000 O   0  0
   14.5684    6.2318    0.0000 C   0  0
   13.8527    5.8214    0.0000 C   0  0
   13.1367    6.2317    0.0000 C   0  0
   12.4207    5.8214    0.0000 C   0  0
   11.7047    6.2317    0.0000 C   0  0
   10.9887    5.8214    0.0000 C   0  0
   10.2727    6.2317    0.0000 C   0  0
    9.5566    5.8214    0.0000 C   0  0
    8.8406    6.2317    0.0000 C   0  0
    8.1246    5.8214    0.0000 C   0  0
    7.4086    6.2317    0.0000 C   0  0
    6.6926    5.8214    0.0000 C   0  0
    5.9766    6.2317    0.0000 C   0  0
    5.2606    5.8214    0.0000 C   0  0
   12.8762    7.3619    0.0000 C   0  0
   12.1602    6.9516    0.0000 C   0  0
   11.4441    7.3619    0.0000 C   0  0
   10.7281    6.9516    0.0000 C   0  0
   10.0121    7.3619    0.0000 C   0  0
    9.2961    6.9516    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9516    0.0000 C   0  0
    7.1480    7.3619    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010062

> <Synonyms>
LMGP02010062

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010062

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26497

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.1494    6.9516    0.0000 C   0  0
   16.4390    7.3605    0.0000 C   0  0
   15.7285    6.9516    0.0000 O   0  0
   15.0182    7.3605    0.0000 C   0  0
   15.0182    8.1817    0.0000 O   0  0
   16.7387    6.2413    0.0000 O   0  0
   14.3080    6.9516    0.0000 C   0  0
   17.8599    7.3618    0.0000 C   0  0
   18.5703    6.9516    0.0000 O   0  0
   20.3291    6.9345    0.0000 O   0  0
   21.0396    6.5243    0.0000 C   0  0
   21.7501    6.9345    0.0000 C   0  0
   22.4605    6.5243    0.0000 N   0  0
   19.5812    7.2390    0.0000 P   0  0
   19.2193    6.6117    0.0000 O   0  0
   19.5812    7.9870    0.0000 O   0  0
   15.9946    5.8214    0.0000 C   0  0
   15.9946    5.0000    0.0000 O   0  0
   15.2843    6.2318    0.0000 C   0  0
   14.5686    5.8214    0.0000 C   0  0
   13.8526    6.2317    0.0000 C   0  0
   13.1366    5.8214    0.0000 C   0  0
   12.4206    6.2317    0.0000 C   0  0
   11.7046    5.8214    0.0000 C   0  0
   10.9886    6.2317    0.0000 C   0  0
   10.2726    5.8214    0.0000 C   0  0
    9.5566    6.2317    0.0000 C   0  0
    8.8406    5.8214    0.0000 C   0  0
    8.1246    6.2317    0.0000 C   0  0
    7.4086    5.8214    0.0000 C   0  0
    6.6926    6.2317    0.0000 C   0  0
    5.9766    5.8214    0.0000 C   0  0
    5.2605    6.2317    0.0000 C   0  0
   13.5921    7.3618    0.0000 C   0  0
   12.8761    6.9516    0.0000 C   0  0
   12.1601    7.3618    0.0000 C   0  0
   11.4441    6.9516    0.0000 C   0  0
   10.7281    7.3618    0.0000 C   0  0
   10.0121    6.9516    0.0000 C   0  0
    9.2960    7.3618    0.0000 C   0  0
    8.5800    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010063

> <Synonyms>
LMGP02010063

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010063

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26498

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.8652    6.9516    0.0000 C   0  0
   17.1549    7.3605    0.0000 C   0  0
   16.4444    6.9516    0.0000 O   0  0
   15.7341    7.3605    0.0000 C   0  0
   15.7341    8.1816    0.0000 O   0  0
   17.4546    6.2413    0.0000 O   0  0
   15.0239    6.9516    0.0000 C   0  0
   18.5758    7.3618    0.0000 C   0  0
   19.2862    6.9516    0.0000 O   0  0
   21.0450    6.9345    0.0000 O   0  0
   21.7554    6.5243    0.0000 C   0  0
   22.4659    6.9345    0.0000 C   0  0
   23.1763    6.5243    0.0000 N   0  0
   20.2970    7.2390    0.0000 P   0  0
   19.9352    6.6117    0.0000 O   0  0
   20.2970    7.9870    0.0000 O   0  0
   16.7105    5.8214    0.0000 C   0  0
   16.7105    5.0000    0.0000 O   0  0
   16.0001    6.2318    0.0000 C   0  0
   15.2845    5.8214    0.0000 C   0  0
   14.5685    6.2317    0.0000 C   0  0
   13.8525    5.8214    0.0000 C   0  0
   13.1365    6.2317    0.0000 C   0  0
   12.4205    5.8214    0.0000 C   0  0
   11.7045    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
    5.2605    5.8214    0.0000 C   0  0
   14.3080    7.3618    0.0000 C   0  0
   13.5920    6.9516    0.0000 C   0  0
   12.8760    7.3618    0.0000 C   0  0
   12.1600    6.9516    0.0000 C   0  0
   11.4440    7.3618    0.0000 C   0  0
   10.7280    6.9516    0.0000 C   0  0
   10.0120    7.3618    0.0000 C   0  0
    9.2960    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010064

> <Synonyms>
LMGP02010064

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010064

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26499

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.5811    6.9516    0.0000 C   0  0
   17.8708    7.3605    0.0000 C   0  0
   17.1602    6.9516    0.0000 O   0  0
   16.4500    7.3605    0.0000 C   0  0
   16.4500    8.1816    0.0000 O   0  0
   18.1705    6.2413    0.0000 O   0  0
   15.7398    6.9516    0.0000 C   0  0
   19.2916    7.3618    0.0000 C   0  0
   20.0020    6.9516    0.0000 O   0  0
   21.7608    6.9345    0.0000 O   0  0
   22.4712    6.5243    0.0000 C   0  0
   23.1817    6.9345    0.0000 C   0  0
   23.8922    6.5243    0.0000 N   0  0
   21.0129    7.2390    0.0000 P   0  0
   20.6510    6.6117    0.0000 O   0  0
   21.0129    7.9870    0.0000 O   0  0
   17.4263    5.8214    0.0000 C   0  0
   17.4263    5.0000    0.0000 O   0  0
   16.7160    6.2318    0.0000 C   0  0
   16.0004    5.8214    0.0000 C   0  0
   15.2844    6.2317    0.0000 C   0  0
   14.5684    5.8214    0.0000 C   0  0
   13.8525    6.2317    0.0000 C   0  0
   13.1365    5.8214    0.0000 C   0  0
   12.4205    6.2317    0.0000 C   0  0
   11.7045    5.8214    0.0000 C   0  0
   10.9885    6.2317    0.0000 C   0  0
   10.2725    5.8214    0.0000 C   0  0
    9.5565    6.2317    0.0000 C   0  0
    8.8405    5.8214    0.0000 C   0  0
    8.1245    6.2317    0.0000 C   0  0
    7.4085    5.8214    0.0000 C   0  0
    6.6925    6.2317    0.0000 C   0  0
    5.9765    5.8214    0.0000 C   0  0
    5.2605    6.2317    0.0000 C   0  0
   15.0239    7.3618    0.0000 C   0  0
   14.3079    6.9516    0.0000 C   0  0
   13.5919    7.3618    0.0000 C   0  0
   12.8759    6.9516    0.0000 C   0  0
   12.1599    7.3618    0.0000 C   0  0
   11.4439    6.9516    0.0000 C   0  0
   10.7279    7.3618    0.0000 C   0  0
   10.0119    6.9516    0.0000 C   0  0
    9.2960    7.3618    0.0000 C   0  0
    8.5800    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010065

> <Synonyms>
LMGP02010065

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010065

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26500

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0365    6.9516    0.0000 C   0  0
   18.3261    7.3605    0.0000 C   0  0
   17.6156    6.9516    0.0000 O   0  0
   16.9054    7.3605    0.0000 C   0  0
   16.9054    8.1816    0.0000 O   0  0
   18.6259    6.2412    0.0000 O   0  0
   16.1952    6.9516    0.0000 C   0  0
   19.7470    7.3618    0.0000 C   0  0
   20.4574    6.9516    0.0000 O   0  0
   22.2161    6.9345    0.0000 O   0  0
   22.9266    6.5243    0.0000 C   0  0
   23.6371    6.9345    0.0000 C   0  0
   24.3475    6.5243    0.0000 N   0  0
   21.4682    7.2390    0.0000 P   0  0
   21.1064    6.6117    0.0000 O   0  0
   21.4682    7.9870    0.0000 O   0  0
   17.8817    5.8214    0.0000 C   0  0
   17.8817    5.0000    0.0000 O   0  0
   17.1714    6.2318    0.0000 C   0  0
   16.4558    5.8214    0.0000 C   0  0
   15.7398    6.2317    0.0000 C   0  0
   15.0238    5.8214    0.0000 C   0  0
   14.3079    6.2317    0.0000 C   0  0
   13.5919    5.8214    0.0000 C   0  0
   12.8759    6.2317    0.0000 C   0  0
   12.1599    5.8214    0.0000 C   0  0
   11.4439    6.2317    0.0000 C   0  0
   10.7279    5.8214    0.0000 C   0  0
   10.0119    6.2317    0.0000 C   0  0
    9.2959    5.8214    0.0000 C   0  0
    8.5799    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4793    7.3618    0.0000 C   0  0
   14.7633    6.9516    0.0000 C   0  0
   14.0473    7.3618    0.0000 C   0  0
   13.3313    6.9516    0.0000 C   0  0
   12.6153    7.3618    0.0000 C   0  0
   11.8993    6.9516    0.0000 C   0  0
   11.1834    7.3618    0.0000 C   0  0
   10.4674    6.9516    0.0000 C   0  0
    9.7514    7.3618    0.0000 C   0  0
    9.0354    6.9516    0.0000 C   0  0
    8.3194    7.3618    0.0000 C   0  0
    7.6034    6.9516    0.0000 C   0  0
    6.8874    7.3618    0.0000 C   0  0
    6.1714    6.9516    0.0000 C   0  0
    5.4554    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010066

> <Synonyms>
LMGP02010066

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010066

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26501

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0  1  0  0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010067

> <Synonyms>
LMGP02010067

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010067

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26502

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2969    6.9516    0.0000 C   0  0
   18.5866    7.3605    0.0000 C   0  0
   17.8761    6.9516    0.0000 O   0  0
   17.1659    7.3605    0.0000 C   0  0
   17.1659    8.1816    0.0000 O   0  0
   18.8863    6.2412    0.0000 O   0  0
   16.4557    6.9516    0.0000 C   0  0
   20.0075    7.3618    0.0000 C   0  0
   20.7179    6.9516    0.0000 O   0  0
   22.4766    6.9345    0.0000 O   0  0
   23.1870    6.5243    0.0000 C   0  0
   23.8976    6.9345    0.0000 C   0  0
   24.6080    6.5243    0.0000 N   0  0
   21.7287    7.2389    0.0000 P   0  0
   21.3668    6.6117    0.0000 O   0  0
   21.7287    7.9870    0.0000 O   0  0
   18.1422    5.8214    0.0000 C   0  0
   18.1422    5.0000    0.0000 O   0  0
   17.4319    6.2318    0.0000 C   0  0
   16.7163    5.8214    0.0000 C   0  0
   16.0003    6.2317    0.0000 C   0  0
   15.2843    5.8214    0.0000 C   0  0
   14.5684    6.2317    0.0000 C   0  0
   13.8524    5.8214    0.0000 C   0  0
   13.1364    6.2317    0.0000 C   0  0
   12.4204    5.8214    0.0000 C   0  0
   11.7044    6.2317    0.0000 C   0  0
   10.9884    5.8214    0.0000 C   0  0
   10.2724    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
    5.9765    6.2317    0.0000 C   0  0
    5.2605    5.8214    0.0000 C   0  0
   15.7398    7.3618    0.0000 C   0  0
   15.0238    6.9516    0.0000 C   0  0
   14.3078    7.3618    0.0000 C   0  0
   13.5918    6.9516    0.0000 C   0  0
   12.8758    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0119    7.3618    0.0000 C   0  0
    9.2959    6.9516    0.0000 C   0  0
    8.5799    7.3618    0.0000 C   0  0
    7.8639    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010068

> <Synonyms>
LMGP02010068

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010068

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26503

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.8882    6.8784    0.0000 C   0  0
   19.2045    7.2719    0.0000 C   0  0
   18.5206    6.8784    0.0000 O   0  0
   17.8371    7.2719    0.0000 C   0  0
   17.8371    8.0622    0.0000 O   0  0
   19.4930    6.1947    0.0000 O   0  0
   17.1535    6.8784    0.0000 C   0  0
   20.5721    7.2732    0.0000 C   0  0
   21.2558    6.8784    0.0000 O   0  0
   22.9486    6.8619    0.0000 O   0  0
   23.6324    6.4671    0.0000 C   0  0
   24.3162    6.8619    0.0000 C   0  0
   25.0000    6.4671    0.0000 N   0  0
   22.2287    7.1550    0.0000 P   0  0
   21.8804    6.5512    0.0000 O   0  0
   22.2287    7.8749    0.0000 O   0  0
   18.7768    5.7906    0.0000 C   0  0
   18.7768    5.0000    0.0000 O   0  0
   18.0931    6.1856    0.0000 C   0  0
   17.4043    5.7906    0.0000 C   0  0
   16.7152    6.1855    0.0000 C   0  0
   16.0261    5.7906    0.0000 C   0  0
   15.3370    6.1855    0.0000 C   0  0
   14.6478    5.7906    0.0000 C   0  0
   13.9587    6.1855    0.0000 C   0  0
   13.2696    5.7906    0.0000 C   0  0
   12.5804    6.1855    0.0000 C   0  0
   11.8913    5.7906    0.0000 C   0  0
   11.2022    6.1855    0.0000 C   0  0
   10.5130    5.7906    0.0000 C   0  0
    9.8239    6.1855    0.0000 C   0  0
    9.1348    5.7906    0.0000 C   0  0
    8.4457    6.1855    0.0000 C   0  0
    7.7565    5.7906    0.0000 C   0  0
    7.0674    6.1855    0.0000 C   0  0
    6.3783    5.7906    0.0000 C   0  0
    5.6891    6.1855    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   16.4644    7.2732    0.0000 C   0  0
   15.7753    6.8784    0.0000 C   0  0
   15.0862    7.2732    0.0000 C   0  0
   14.3971    6.8784    0.0000 C   0  0
   13.7079    7.2732    0.0000 C   0  0
   13.0188    6.8784    0.0000 C   0  0
   12.3297    7.2732    0.0000 C   0  0
   11.6405    6.8784    0.0000 C   0  0
   10.9514    7.2732    0.0000 C   0  0
   10.2623    6.8784    0.0000 C   0  0
    9.5731    7.2732    0.0000 C   0  0
    8.8840    6.8784    0.0000 C   0  0
    8.1949    7.2732    0.0000 C   0  0
    7.5058    6.8784    0.0000 C   0  0
    6.8166    7.2732    0.0000 C   0  0
    6.1275    6.8784    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010070

> <Synonyms>
LMGP02010070

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010070

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26504

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0747    6.2121    0.0000 C   0  0
    7.3701    5.8083    0.0000 C   0  0
    6.6655    6.2121    0.0000 C   0  0
    5.9610    5.8083    0.0000 C   0  0
    5.2564    6.2121    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010071

> <Synonyms>
LMGP02010071

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010071

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26505

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.8882    6.8784    0.0000 C   0  0
   19.2045    7.2719    0.0000 C   0  0
   18.5206    6.8784    0.0000 O   0  0
   17.8371    7.2719    0.0000 C   0  0
   17.8371    8.0622    0.0000 O   0  0
   19.4930    6.1947    0.0000 O   0  0
   17.1535    6.8784    0.0000 C   0  0
   20.5721    7.2732    0.0000 C   0  0
   21.2558    6.8784    0.0000 O   0  0
   22.9486    6.8619    0.0000 O   0  0
   23.6324    6.4671    0.0000 C   0  0
   24.3162    6.8619    0.0000 C   0  0
   25.0000    6.4671    0.0000 N   0  0
   22.2287    7.1550    0.0000 P   0  0
   21.8804    6.5512    0.0000 O   0  0
   22.2287    7.8749    0.0000 O   0  0
   18.7768    5.7906    0.0000 C   0  0
   18.7768    5.0000    0.0000 O   0  0
   18.0931    6.1856    0.0000 C   0  0
   17.4043    5.7906    0.0000 C   0  0
   16.7152    6.1855    0.0000 C   0  0
   16.0261    5.7906    0.0000 C   0  0
   15.3370    6.1855    0.0000 C   0  0
   14.6478    5.7906    0.0000 C   0  0
   13.9587    6.1855    0.0000 C   0  0
   13.2696    5.7906    0.0000 C   0  0
   12.5804    6.1855    0.0000 C   0  0
   11.8913    5.7906    0.0000 C   0  0
   11.2022    6.1855    0.0000 C   0  0
   10.5130    5.7906    0.0000 C   0  0
    9.8239    6.1855    0.0000 C   0  0
    9.1348    5.7906    0.0000 C   0  0
    8.4457    6.1855    0.0000 C   0  0
    7.7565    5.7906    0.0000 C   0  0
    7.0674    6.1855    0.0000 C   0  0
    6.3783    5.7906    0.0000 C   0  0
    5.6891    6.1855    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   16.4644    7.2732    0.0000 C   0  0
   15.7753    6.8784    0.0000 C   0  0
   15.0862    7.2732    0.0000 C   0  0
   14.3971    6.8784    0.0000 C   0  0
   13.7079    7.2732    0.0000 C   0  0
   13.0188    6.8784    0.0000 C   0  0
   12.3297    7.2732    0.0000 C   0  0
   11.6405    6.8784    0.0000 C   0  0
   10.9514    7.2732    0.0000 C   0  0
   10.2623    6.8784    0.0000 C   0  0
    9.5731    7.2732    0.0000 C   0  0
    8.8840    6.8784    0.0000 C   0  0
    8.1949    7.2732    0.0000 C   0  0
    7.5058    6.8784    0.0000 C   0  0
    6.8166    7.2732    0.0000 C   0  0
    6.1275    6.8784    0.0000 C   0  0
    5.4384    7.2732    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010072

> <Synonyms>
LMGP02010072

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010072

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26506

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
    7.4223    7.1975    0.0000 C   0  0
    6.7561    6.8158    0.0000 C   0  0
    6.0899    7.1975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010073

> <Synonyms>
LMGP02010073

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010073

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26507

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
    6.6089    5.7808    0.0000 C   0  0
    5.9283    6.1708    0.0000 C   0  0
    5.2477    5.7808    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010074

> <Synonyms>
LMGP02010074

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010074

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26508

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
    9.2783    7.1266    0.0000 C   0  0
    8.6336    6.7573    0.0000 C   0  0
    7.9889    7.1266    0.0000 C   0  0
    7.3442    6.7573    0.0000 C   0  0
    6.6995    7.1266    0.0000 C   0  0
    6.0548    6.7573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010076

> <Synonyms>
LMGP02010076

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010076

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26509

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8723    6.1323    0.0000 C   0  0
    7.2141    5.7551    0.0000 C   0  0
    6.5559    6.1323    0.0000 C   0  0
    5.8977    5.7551    0.0000 C   0  0
    5.2395    6.1323    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010077

> <Synonyms>
LMGP02010077

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010077

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26510

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
    9.2783    7.1266    0.0000 C   0  0
    8.6336    6.7573    0.0000 C   0  0
    7.9889    7.1266    0.0000 C   0  0
    7.3442    6.7573    0.0000 C   0  0
    6.6995    7.1266    0.0000 C   0  0
    6.0548    6.7573    0.0000 C   0  0
    5.4101    7.1266    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010078

> <Synonyms>
LMGP02010078

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010078

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26511

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.3671    6.7024    0.0000 C   0  0
   19.7475    7.0591    0.0000 C   0  0
   19.1277    6.7024    0.0000 O   0  0
   18.5081    7.0591    0.0000 C   0  0
   18.5081    7.7753    0.0000 O   0  0
   20.0089    6.0828    0.0000 O   0  0
   17.8886    6.7024    0.0000 C   0  0
   20.9869    7.0602    0.0000 C   0  0
   21.6066    6.7024    0.0000 O   0  0
   23.1408    6.6875    0.0000 O   0  0
   23.7605    6.3296    0.0000 C   0  0
   24.3803    6.6875    0.0000 C   0  0
   25.0000    6.3296    0.0000 N   0  0
   22.4884    6.9531    0.0000 P   0  0
   22.1727    6.4059    0.0000 O   0  0
   22.4884    7.6056    0.0000 O   0  0
   19.3598    5.7165    0.0000 C   0  0
   19.3598    5.0000    0.0000 O   0  0
   18.7402    6.0745    0.0000 C   0  0
   18.1159    5.7165    0.0000 C   0  0
   17.4914    6.0744    0.0000 C   0  0
   16.8668    5.7165    0.0000 C   0  0
   16.2422    6.0744    0.0000 C   0  0
   15.6177    5.7165    0.0000 C   0  0
   14.9931    6.0744    0.0000 C   0  0
   14.3685    5.7165    0.0000 C   0  0
   13.7440    6.0744    0.0000 C   0  0
   13.1194    5.7165    0.0000 C   0  0
   12.4948    6.0744    0.0000 C   0  0
   11.8703    5.7165    0.0000 C   0  0
   11.2457    6.0744    0.0000 C   0  0
   10.6211    5.7165    0.0000 C   0  0
    9.9966    6.0744    0.0000 C   0  0
    9.3720    5.7165    0.0000 C   0  0
    8.7474    6.0744    0.0000 C   0  0
    8.1228    5.7165    0.0000 C   0  0
    7.4983    6.0744    0.0000 C   0  0
    6.8737    5.7165    0.0000 C   0  0
    6.2491    6.0744    0.0000 C   0  0
    5.6246    5.7165    0.0000 C   0  0
    5.0000    6.0744    0.0000 C   0  0
   17.2641    7.0602    0.0000 C   0  0
   16.6395    6.7024    0.0000 C   0  0
   16.0150    7.0602    0.0000 C   0  0
   15.3904    6.7024    0.0000 C   0  0
   14.7658    7.0602    0.0000 C   0  0
   14.1413    6.7024    0.0000 C   0  0
   13.5167    7.0602    0.0000 C   0  0
   12.8921    6.7024    0.0000 C   0  0
   12.2676    7.0602    0.0000 C   0  0
   11.6430    6.7024    0.0000 C   0  0
   11.0184    7.0602    0.0000 C   0  0
   10.3938    6.7024    0.0000 C   0  0
    9.7693    7.0602    0.0000 C   0  0
    9.1447    6.7024    0.0000 C   0  0
    8.5201    7.0602    0.0000 C   0  0
    7.8956    6.7024    0.0000 C   0  0
    7.2710    7.0602    0.0000 C   0  0
    6.6464    6.7024    0.0000 C   0  0
    6.0219    7.0602    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010079

> <Synonyms>
LMGP02010079

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010079

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26512

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
    7.7808    5.7310    0.0000 C   0  0
    7.1436    6.0962    0.0000 C   0  0
    6.5063    5.7310    0.0000 C   0  0
    5.8691    6.0962    0.0000 C   0  0
    5.2319    5.7310    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010080

> <Synonyms>
LMGP02010080

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010080

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26513

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.3671    6.7024    0.0000 C   0  0
   19.7475    7.0591    0.0000 C   0  0
   19.1277    6.7024    0.0000 O   0  0
   18.5081    7.0591    0.0000 C   0  0
   18.5081    7.7753    0.0000 O   0  0
   20.0089    6.0828    0.0000 O   0  0
   17.8886    6.7024    0.0000 C   0  0
   20.9869    7.0602    0.0000 C   0  0
   21.6066    6.7024    0.0000 O   0  0
   23.1408    6.6875    0.0000 O   0  0
   23.7605    6.3296    0.0000 C   0  0
   24.3803    6.6875    0.0000 C   0  0
   25.0000    6.3296    0.0000 N   0  0
   22.4884    6.9531    0.0000 P   0  0
   22.1727    6.4059    0.0000 O   0  0
   22.4884    7.6056    0.0000 O   0  0
   19.3598    5.7165    0.0000 C   0  0
   19.3598    5.0000    0.0000 O   0  0
   18.7402    6.0745    0.0000 C   0  0
   18.1159    5.7165    0.0000 C   0  0
   17.4914    6.0744    0.0000 C   0  0
   16.8668    5.7165    0.0000 C   0  0
   16.2422    6.0744    0.0000 C   0  0
   15.6177    5.7165    0.0000 C   0  0
   14.9931    6.0744    0.0000 C   0  0
   14.3685    5.7165    0.0000 C   0  0
   13.7440    6.0744    0.0000 C   0  0
   13.1194    5.7165    0.0000 C   0  0
   12.4948    6.0744    0.0000 C   0  0
   11.8703    5.7165    0.0000 C   0  0
   11.2457    6.0744    0.0000 C   0  0
   10.6211    5.7165    0.0000 C   0  0
    9.9966    6.0744    0.0000 C   0  0
    9.3720    5.7165    0.0000 C   0  0
    8.7474    6.0744    0.0000 C   0  0
    8.1228    5.7165    0.0000 C   0  0
    7.4983    6.0744    0.0000 C   0  0
    6.8737    5.7165    0.0000 C   0  0
    6.2491    6.0744    0.0000 C   0  0
    5.6246    5.7165    0.0000 C   0  0
    5.0000    6.0744    0.0000 C   0  0
   17.2641    7.0602    0.0000 C   0  0
   16.6395    6.7024    0.0000 C   0  0
   16.0150    7.0602    0.0000 C   0  0
   15.3904    6.7024    0.0000 C   0  0
   14.7658    7.0602    0.0000 C   0  0
   14.1413    6.7024    0.0000 C   0  0
   13.5167    7.0602    0.0000 C   0  0
   12.8921    6.7024    0.0000 C   0  0
   12.2676    7.0602    0.0000 C   0  0
   11.6430    6.7024    0.0000 C   0  0
   11.0184    7.0602    0.0000 C   0  0
   10.3938    6.7024    0.0000 C   0  0
    9.7693    7.0602    0.0000 C   0  0
    9.1447    6.7024    0.0000 C   0  0
    8.5201    7.0602    0.0000 C   0  0
    7.8956    6.7024    0.0000 C   0  0
    7.2710    7.0602    0.0000 C   0  0
    6.6464    6.7024    0.0000 C   0  0
    6.0219    7.0602    0.0000 C   0  0
    5.3973    6.7024    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010081

> <Synonyms>
LMGP02010081

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010081

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26514

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
    9.0192    6.9978    0.0000 C   0  0
    8.4135    6.6508    0.0000 C   0  0
    7.8079    6.9978    0.0000 C   0  0
    7.2022    6.6508    0.0000 C   0  0
    6.5966    6.9978    0.0000 C   0  0
    5.9909    6.6508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010082

> <Synonyms>
LMGP02010082

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010082

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26515

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
    8.9300    6.0624    0.0000 C   0  0
    8.3125    5.7085    0.0000 C   0  0
    7.6949    6.0624    0.0000 C   0  0
    7.0774    5.7085    0.0000 C   0  0
    6.4598    6.0624    0.0000 C   0  0
    5.8423    5.7085    0.0000 C   0  0
    5.2247    6.0624    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010083

> <Synonyms>
LMGP02010083

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010083

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26516

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
    9.0192    6.9978    0.0000 C   0  0
    8.4135    6.6508    0.0000 C   0  0
    7.8079    6.9978    0.0000 C   0  0
    7.2022    6.6508    0.0000 C   0  0
    6.5966    6.9978    0.0000 C   0  0
    5.9909    6.6508    0.0000 C   0  0
    5.3853    6.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010084

> <Synonyms>
LMGP02010084

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010084

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26517

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
    8.3132    6.9391    0.0000 C   0  0
    7.7254    6.6023    0.0000 C   0  0
    7.1375    6.9391    0.0000 C   0  0
    6.5496    6.6023    0.0000 C   0  0
    5.9618    6.9391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010085

> <Synonyms>
LMGP02010085

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010085

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26518

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
    8.8123    5.6872    0.0000 C   0  0
    8.2133    6.0305    0.0000 C   0  0
    7.6142    5.6872    0.0000 C   0  0
    7.0152    6.0305    0.0000 C   0  0
    6.4161    5.6872    0.0000 C   0  0
    5.8170    6.0305    0.0000 C   0  0
    5.2180    5.6872    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010086

> <Synonyms>
LMGP02010086

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010086

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26519

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
    8.3132    6.9391    0.0000 C   0  0
    7.7254    6.6023    0.0000 C   0  0
    7.1375    6.9391    0.0000 C   0  0
    6.5496    6.6023    0.0000 C   0  0
    5.9618    6.9391    0.0000 C   0  0
    5.3739    6.6023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010087

> <Synonyms>
LMGP02010087

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010087

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26520

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
    8.7014    6.0006    0.0000 C   0  0
    8.1198    5.6673    0.0000 C   0  0
    7.5382    6.0006    0.0000 C   0  0
    6.9565    5.6673    0.0000 C   0  0
    6.3749    6.0006    0.0000 C   0  0
    5.7933    5.6673    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010088

> <Synonyms>
LMGP02010088

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010088

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26521

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
    8.7014    6.0006    0.0000 C   0  0
    8.1198    5.6673    0.0000 C   0  0
    7.5382    6.0006    0.0000 C   0  0
    6.9565    5.6673    0.0000 C   0  0
    6.3749    6.0006    0.0000 C   0  0
    5.7933    5.6673    0.0000 C   0  0
    5.2116    6.0006    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010089

> <Synonyms>
LMGP02010089

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010089

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26522

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
    8.0316    5.9723    0.0000 C   0  0
    7.4665    5.6484    0.0000 C   0  0
    6.9013    5.9723    0.0000 C   0  0
    6.3361    5.6484    0.0000 C   0  0
    5.7709    5.9723    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010090

> <Synonyms>
LMGP02010090

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010090

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26523

> <Molecular_Formula>
C57H114NO8P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.828206

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   12.8540    6.9518    0.0000 C   0  0
   12.1436    7.3608    0.0000 C   0  0
   11.4330    6.9518    0.0000 O   0  0
   10.7227    7.3608    0.0000 C   0  0
   10.7227    8.1820    0.0000 O   0  0
   12.4434    6.2414    0.0000 O   0  0
   10.0124    6.9518    0.0000 C   0  0
   13.5646    7.3620    0.0000 C   0  0
   14.2751    6.9518    0.0000 O   0  0
   16.0341    6.9347    0.0000 O   0  0
   16.7446    6.5244    0.0000 C   0  0
   17.4552    6.9347    0.0000 C   0  0
   18.1657    6.5244    0.0000 N   0  0
   15.2861    7.2392    0.0000 P   0  0
   14.9242    6.6119    0.0000 O   0  0
   15.2861    7.9873    0.0000 O   0  0
   11.6992    5.8215    0.0000 C   0  0
   11.6992    5.0000    0.0000 O   0  0
   10.9888    6.2319    0.0000 C   0  0
   10.2731    5.8215    0.0000 C   0  0
    9.5570    6.2318    0.0000 C   0  0
    8.8409    5.8215    0.0000 C   0  0
    8.1249    6.2318    0.0000 C   0  0
    7.4088    5.8215    0.0000 C   0  0
    6.6927    6.2318    0.0000 C   0  0
    5.9766    5.8215    0.0000 C   0  0
    5.2606    6.2318    0.0000 C   0  0
    9.2964    7.3620    0.0000 C   0  0
    8.5804    6.9518    0.0000 C   0  0
    7.8643    7.3620    0.0000 C   0  0
    7.1482    6.9518    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7161    6.9518    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010091

> <Synonyms>
LMGP02010091

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010091

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26524

> <Molecular_Formula>
C24H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.311756

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   13.3094    6.9518    0.0000 C   0  0
   12.5991    7.3607    0.0000 C   0  0
   11.8885    6.9518    0.0000 O   0  0
   11.1782    7.3607    0.0000 C   0  0
   11.1782    8.1819    0.0000 O   0  0
   12.8988    6.2414    0.0000 O   0  0
   10.4679    6.9518    0.0000 C   0  0
   14.0200    7.3620    0.0000 C   0  0
   14.7305    6.9518    0.0000 O   0  0
   16.4895    6.9347    0.0000 O   0  0
   17.2000    6.5244    0.0000 C   0  0
   17.9106    6.9347    0.0000 C   0  0
   18.6211    6.5244    0.0000 N   0  0
   15.7415    7.2392    0.0000 P   0  0
   15.3796    6.6118    0.0000 O   0  0
   15.7415    7.9873    0.0000 O   0  0
   12.1546    5.8215    0.0000 C   0  0
   12.1546    5.0000    0.0000 O   0  0
   11.4442    6.2319    0.0000 C   0  0
   10.7285    5.8215    0.0000 C   0  0
   10.0125    6.2318    0.0000 C   0  0
    9.2964    5.8215    0.0000 C   0  0
    8.5803    6.2318    0.0000 C   0  0
    7.8643    5.8215    0.0000 C   0  0
    7.1482    6.2318    0.0000 C   0  0
    6.4321    5.8215    0.0000 C   0  0
    5.7161    6.2318    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
    9.7519    7.3620    0.0000 C   0  0
    9.0358    6.9518    0.0000 C   0  0
    8.3198    7.3620    0.0000 C   0  0
    7.6037    6.9518    0.0000 C   0  0
    6.8876    7.3620    0.0000 C   0  0
    6.1716    6.9518    0.0000 C   0  0
    5.4555    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010092

> <Synonyms>
LMGP02010092

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010092

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26525

> <Molecular_Formula>
C25H50NO8P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.327406

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   15.0018    6.9517    0.0000 C   0  0  1  0  0  0
   14.2914    7.3607    0.0000 C   0  0
   13.5809    6.9517    0.0000 O   0  0
   12.8706    7.3607    0.0000 C   0  0
   12.8706    8.1818    0.0000 O   0  0
   14.5912    6.2413    0.0000 O   0  0
   12.1603    6.9517    0.0000 C   0  0
   15.7124    7.3619    0.0000 C   0  0
   16.4229    6.9517    0.0000 O   0  0
   18.1817    6.9346    0.0000 O   0  0
   18.8922    6.5244    0.0000 C   0  0
   19.6028    6.9346    0.0000 C   0  0
   20.3132    6.5244    0.0000 N   0  0
   17.4338    7.2391    0.0000 P   0  0
   17.0719    6.6118    0.0000 O   0  0
   17.4338    7.9872    0.0000 O   0  0
   13.8470    5.8215    0.0000 C   0  0
   13.8470    5.0000    0.0000 O   0  0
   13.1366    6.2319    0.0000 C   0  0
   12.4210    5.8215    0.0000 C   0  0
   11.7049    6.2318    0.0000 C   0  0
   10.9889    5.8215    0.0000 C   0  0
   10.2729    6.2318    0.0000 C   0  0
    9.5568    5.8215    0.0000 C   0  0
    8.8408    6.2318    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
    6.6926    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
   11.4444    7.3619    0.0000 C   0  0
   10.7283    6.9517    0.0000 C   0  0
   10.0123    7.3619    0.0000 C   0  0
    9.2963    6.9517    0.0000 C   0  0
    8.5802    7.3619    0.0000 C   0  0
    7.8642    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010098

> <Synonyms>
LMGP02010098

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010098

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

> <MMDid>
26526

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.3359    6.9569    0.0000 C   0  0
   18.6236    7.3669    0.0000 C   0  0
   17.9112    6.9569    0.0000 O   0  0
   17.1990    7.3669    0.0000 C   0  0
   17.1990    8.1902    0.0000 O   0  0
   18.9242    6.2446    0.0000 O   0  0
   16.4869    6.9569    0.0000 C   0  0
   20.0483    7.3682    0.0000 C   0  0
   20.7607    6.9569    0.0000 O   0  0
   22.5242    6.9397    0.0000 O   0  0
   23.2366    6.5284    0.0000 C   0  0
   23.9490    6.9397    0.0000 C   0  0
   24.6614    6.5284    0.0000 N   0  0
   21.7743    7.2450    0.0000 P   0  0
   21.4114    6.6161    0.0000 O   0  0
   21.7743    7.9951    0.0000 O   0  0
   18.1780    5.8236    0.0000 C   0  0
   18.1780    5.0000    0.0000 O   0  0
   17.4658    6.2351    0.0000 C   0  0
   16.7482    5.8236    0.0000 C   0  0
   16.0303    6.2351    0.0000 C   0  0
   15.3124    5.8236    0.0000 C   0  0
   14.5944    6.2351    0.0000 C   0  0
   13.8765    5.8236    0.0000 C   0  0
   13.1586    6.2351    0.0000 C   0  0
   12.4406    5.8236    0.0000 C   0  0
   11.7227    6.2351    0.0000 C   0  0
   11.0047    5.8236    0.0000 C   0  0
   10.2868    6.2351    0.0000 C   0  0
    9.5689    5.8236    0.0000 C   0  0
    8.8509    6.2351    0.0000 C   0  0
    8.1330    5.8236    0.0000 C   0  0
    7.4151    6.2351    0.0000 C   0  0
   15.7690    7.3682    0.0000 C   0  0
   15.0511    6.9569    0.0000 C   0  0
   14.3332    7.3682    0.0000 C   0  0
   13.6152    6.9569    0.0000 C   0  0
   12.8973    7.3682    0.0000 C   0  0
   12.1794    6.9569    0.0000 C   0  0
   11.4614    7.3682    0.0000 C   0  0
   10.7435    7.3682    0.0000 C   0  0
   10.0256    6.9569    0.0000 C   0  0
    9.3076    7.3682    0.0000 C   0  0
    8.5897    6.9569    0.0000 C   0  0
    7.8717    7.3682    0.0000 C   0  0
    7.1538    6.9569    0.0000 C   0  0
    6.4359    7.3682    0.0000 C   0  0
    5.7179    6.9569    0.0000 C   0  0
    5.0000    7.3682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010100

> <Synonyms>
LMGP02010100

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010100

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26527

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   13.5700    6.9518    0.0000 C   0  0  1  0  0  0
   12.8596    7.3607    0.0000 C   0  0
   12.1490    6.9518    0.0000 O   0  0
   11.4387    7.3607    0.0000 C   0  0
   11.4387    8.1819    0.0000 O   0  0
   13.1594    6.2414    0.0000 O   0  0
   10.7284    6.9518    0.0000 C   0  0
   14.2806    7.3620    0.0000 C   0  0
   14.9911    6.9518    0.0000 O   0  0
   16.7501    6.9347    0.0000 O   0  0
   17.4606    6.5244    0.0000 C   0  0
   18.1712    6.9347    0.0000 C   0  0
   18.8817    6.5244    0.0000 N   0  0
   16.0021    7.2392    0.0000 P   0  0
   15.6402    6.6118    0.0000 O   0  0
   16.0021    7.9873    0.0000 O   0  0
   12.4152    5.8215    0.0000 C   0  0
   12.4152    5.0000    0.0000 O   0  0
   11.7048    6.2319    0.0000 C   0  0
   10.9891    5.8215    0.0000 C   0  0
   10.2730    6.2318    0.0000 C   0  0
    9.5570    5.8215    0.0000 C   0  0
    8.8409    6.2318    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4088    6.2318    0.0000 C   0  0
    6.6927    5.8215    0.0000 C   0  0
    5.9766    6.2318    0.0000 C   0  0
   10.0125    7.3620    0.0000 C   0  0
    9.2964    6.9518    0.0000 C   0  0
    8.5803    7.3620    0.0000 C   0  0
    7.8643    6.9518    0.0000 C   0  0
    7.1482    7.3620    0.0000 C   0  0
    6.4321    6.9518    0.0000 C   0  0
    5.7161    7.3620    0.0000 C   0  0
    5.0000    6.9518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010101

> <Synonyms>
LMGP02010101

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010101

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26528

> <Molecular_Formula>
C25H50NO8P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.327406

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   12.1382    6.9519    0.0000 C   0  0  1  0  0  0
   11.4278    7.3608    0.0000 C   0  0
   10.7172    6.9519    0.0000 O   0  0
   10.0068    7.3608    0.0000 C   0  0
   10.0068    8.1821    0.0000 O   0  0
   11.7276    6.2414    0.0000 O   0  0
    9.2965    6.9519    0.0000 C   0  0
   12.8488    7.3621    0.0000 C   0  0
   13.5594    6.9519    0.0000 O   0  0
   15.3184    6.9348    0.0000 O   0  0
   16.0289    6.5245    0.0000 C   0  0
   16.7395    6.9348    0.0000 C   0  0
   17.4501    6.5245    0.0000 N   0  0
   14.5704    7.2393    0.0000 P   0  0
   14.2084    6.6119    0.0000 O   0  0
   14.5704    7.9874    0.0000 O   0  0
   10.9833    5.8215    0.0000 C   0  0
   10.9833    5.0000    0.0000 O   0  0
   10.2729    6.2320    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8411    6.2319    0.0000 C   0  0
    8.1250    5.8215    0.0000 C   0  0
    7.4089    6.2319    0.0000 C   0  0
    6.6928    5.8215    0.0000 C   0  0
    5.9767    6.2319    0.0000 C   0  0
    8.5805    7.3621    0.0000 C   0  0
    7.8644    6.9519    0.0000 C   0  0
    7.1483    7.3621    0.0000 C   0  0
    6.4322    6.9519    0.0000 C   0  0
    5.7161    7.3621    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010102

> <Synonyms>
LMGP02010102

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010102

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC

> <MMDid>
26529

> <Molecular_Formula>
C21H42NO8P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.264806

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   12.1382    6.9519    0.0000 C   0  0
   11.4278    7.3608    0.0000 C   0  0
   10.7172    6.9519    0.0000 O   0  0
   10.0068    7.3608    0.0000 C   0  0
   10.0068    8.1821    0.0000 O   0  0
   11.7276    6.2414    0.0000 O   0  0
    9.2965    6.9519    0.0000 C   0  0
   12.8488    7.3621    0.0000 C   0  0
   13.5594    6.9519    0.0000 O   0  0
   15.3184    6.9348    0.0000 O   0  0
   16.0289    6.5245    0.0000 C   0  0
   16.7395    6.9348    0.0000 C   0  0
   17.4501    6.5245    0.0000 N   0  0
   14.5704    7.2393    0.0000 P   0  0
   14.2084    6.6119    0.0000 O   0  0
   14.5704    7.9874    0.0000 O   0  0
   10.9833    5.8215    0.0000 C   0  0
   10.9833    5.0000    0.0000 O   0  0
   10.2729    6.2320    0.0000 C   0  0
    9.5572    5.8215    0.0000 C   0  0
    8.8411    6.2319    0.0000 C   0  0
    8.1250    5.8215    0.0000 C   0  0
    7.4089    6.2319    0.0000 C   0  0
    6.6928    5.8215    0.0000 C   0  0
    5.9767    6.2319    0.0000 C   0  0
    8.5805    7.3621    0.0000 C   0  0
    7.8644    6.9519    0.0000 C   0  0
    7.1483    7.3621    0.0000 C   0  0
    6.4322    6.9519    0.0000 C   0  0
    5.7161    7.3621    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010103

> <Synonyms>
LMGP02010103

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010103

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC

> <MMDid>
26530

> <Molecular_Formula>
C21H42NO8P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.264806

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   10.7063    6.9520    0.0000 C   0  0  1  0  0  0
    9.9959    7.3610    0.0000 C   0  0
    9.2852    6.9520    0.0000 O   0  0
    8.5748    7.3610    0.0000 C   0  0
    8.5748    8.1823    0.0000 O   0  0
   10.2957    6.2415    0.0000 O   0  0
    7.8645    6.9520    0.0000 C   0  0
   11.4170    7.3623    0.0000 C   0  0
   12.1276    6.9520    0.0000 O   0  0
   13.8867    6.9349    0.0000 O   0  0
   14.5973    6.5246    0.0000 C   0  0
   15.3079    6.9349    0.0000 C   0  0
   16.0185    6.5246    0.0000 N   0  0
   13.1386    7.2394    0.0000 P   0  0
   12.7767    6.6120    0.0000 O   0  0
   13.1386    7.9876    0.0000 O   0  0
    9.5514    5.8216    0.0000 C   0  0
    9.5514    5.0000    0.0000 O   0  0
    8.8409    6.2321    0.0000 C   0  0
    8.1252    5.8216    0.0000 C   0  0
    7.4090    6.2320    0.0000 C   0  0
    6.6929    5.8216    0.0000 C   0  0
    5.9767    6.2320    0.0000 C   0  0
    7.1484    7.3623    0.0000 C   0  0
    6.4323    6.9520    0.0000 C   0  0
    5.7161    7.3623    0.0000 C   0  0
    5.0000    6.9520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010104

> <Synonyms>
LMGP02010104

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010104

> <Canonical_Smiles>
CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC

> <MMDid>
26531

> <Molecular_Formula>
C17H34NO8P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.202206

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   10.7063    6.9520    0.0000 C   0  0
    9.9959    7.3610    0.0000 C   0  0
    9.2852    6.9520    0.0000 O   0  0
    8.5748    7.3610    0.0000 C   0  0
    8.5748    8.1823    0.0000 O   0  0
   10.2957    6.2415    0.0000 O   0  0
    7.8645    6.9520    0.0000 C   0  0
   11.4170    7.3623    0.0000 C   0  0
   12.1276    6.9520    0.0000 O   0  0
   13.8867    6.9349    0.0000 O   0  0
   14.5973    6.5246    0.0000 C   0  0
   15.3079    6.9349    0.0000 C   0  0
   16.0185    6.5246    0.0000 N   0  0
   13.1386    7.2394    0.0000 P   0  0
   12.7767    6.6120    0.0000 O   0  0
   13.1386    7.9876    0.0000 O   0  0
    9.5514    5.8216    0.0000 C   0  0
    9.5514    5.0000    0.0000 O   0  0
    8.8409    6.2321    0.0000 C   0  0
    8.1252    5.8216    0.0000 C   0  0
    7.4090    6.2320    0.0000 C   0  0
    6.6929    5.8216    0.0000 C   0  0
    5.9767    6.2320    0.0000 C   0  0
    7.1484    7.3623    0.0000 C   0  0
    6.4323    6.9520    0.0000 C   0  0
    5.7161    7.3623    0.0000 C   0  0
    5.0000    6.9520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010105

> <Synonyms>
LMGP02010105

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010105

> <Canonical_Smiles>
CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC

> <MMDid>
26532

> <Molecular_Formula>
C17H34NO8P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.202206

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.1494    6.9516    0.0000 C   0  0
   16.4391    7.3606    0.0000 C   0  0
   15.7285    6.9516    0.0000 O   0  0
   15.0183    7.3606    0.0000 C   0  0
   15.0183    8.1817    0.0000 O   0  0
   16.7388    6.2413    0.0000 O   0  0
   14.3081    6.9516    0.0000 C   0  0
   17.8600    7.3618    0.0000 C   0  0
   18.5704    6.9516    0.0000 O   0  0
   20.3292    6.9345    0.0000 O   0  0
   21.0397    6.5243    0.0000 C   0  0
   21.7502    6.9345    0.0000 C   0  0
   22.4607    6.5243    0.0000 N   0  0
   19.5813    7.2390    0.0000 P   0  0
   19.2194    6.6117    0.0000 O   0  0
   19.5813    7.9871    0.0000 O   0  0
   15.9947    5.8214    0.0000 C   0  0
   15.9947    5.0000    0.0000 O   0  0
   15.2843    6.2318    0.0000 C   0  0
   14.5687    5.8214    0.0000 C   0  0
   13.8527    6.2317    0.0000 C   0  0
   13.1367    5.8214    0.0000 C   0  0
   12.4207    6.2317    0.0000 C   0  0
   11.7047    5.8214    0.0000 C   0  0
   10.9886    6.2317    0.0000 C   0  0
   10.2726    5.8214    0.0000 C   0  0
    9.5566    6.2317    0.0000 C   0  0
    8.8406    5.8214    0.0000 C   0  0
    8.1246    6.2317    0.0000 C   0  0
    7.4086    5.8214    0.0000 C   0  0
    6.6926    6.2317    0.0000 C   0  0
    5.9766    5.8214    0.0000 C   0  0
   13.5921    7.3618    0.0000 C   0  0
   12.8761    6.9516    0.0000 C   0  0
   12.1601    7.3618    0.0000 C   0  0
   11.4441    6.9516    0.0000 C   0  0
   10.7281    7.3618    0.0000 C   0  0
   10.0121    6.9516    0.0000 C   0  0
    9.2961    7.3618    0.0000 C   0  0
    8.5801    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010107

> <Synonyms>
LMGP02010107

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010107

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26533

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3716    6.9618    0.0000 C   0  0  1  0  0  0
   18.6576    7.3728    0.0000 C   0  0
   17.9434    6.9618    0.0000 O   0  0
   17.2294    7.3728    0.0000 C   0  0
   17.2294    8.1982    0.0000 O   0  0
   18.9589    6.2477    0.0000 O   0  0
   16.5155    6.9618    0.0000 C   0  0
   20.0858    7.3741    0.0000 C   0  0
   20.8000    6.9618    0.0000 O   0  0
   22.5679    6.9446    0.0000 O   0  0
   23.2820    6.5322    0.0000 C   0  0
   23.9963    6.9446    0.0000 C   0  0
   24.7104    6.5322    0.0000 N   0  0
   21.8161    7.2506    0.0000 P   0  0
   21.4523    6.6201    0.0000 O   0  0
   21.8161    8.0026    0.0000 O   0  0
   18.2109    5.8257    0.0000 C   0  0
   18.2109    5.0000    0.0000 O   0  0
   17.4968    6.2382    0.0000 C   0  0
   16.7775    5.8257    0.0000 C   0  0
   16.0578    6.2381    0.0000 C   0  0
   15.3381    5.8257    0.0000 C   0  0
   14.6183    6.2381    0.0000 C   0  0
   13.8986    6.2381    0.0000 C   0  0
   13.1789    5.8257    0.0000 C   0  0
   12.4592    6.2381    0.0000 C   0  0
   11.7394    5.8257    0.0000 C   0  0
   11.0197    6.2381    0.0000 C   0  0
   10.3000    5.8257    0.0000 C   0  0
    9.5803    6.2381    0.0000 C   0  0
    8.8605    5.8257    0.0000 C   0  0
    8.1408    6.2381    0.0000 C   0  0
    7.4211    5.8257    0.0000 C   0  0
    6.7014    6.2381    0.0000 C   0  0
    5.9816    5.8257    0.0000 C   0  0
   15.7959    7.3741    0.0000 C   0  0
   15.0762    6.9618    0.0000 C   0  0
   14.3564    7.3741    0.0000 C   0  0
   13.6367    6.9618    0.0000 C   0  0
   12.9170    6.9618    0.0000 C   0  0
   12.1973    7.3741    0.0000 C   0  0
   11.4775    6.9618    0.0000 C   0  0
   10.7578    7.3741    0.0000 C   0  0
   10.0381    6.9618    0.0000 C   0  0
    9.3184    7.3741    0.0000 C   0  0
    8.5986    6.9618    0.0000 C   0  0
    7.8789    7.3741    0.0000 C   0  0
    7.1592    6.9618    0.0000 C   0  0
    6.4395    7.3741    0.0000 C   0  0
    5.7197    6.9618    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010109

> <Synonyms>
LMGP02010109

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010109

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
26534

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3716    6.9618    0.0000 C   0  0
   18.6576    7.3728    0.0000 C   0  0
   17.9434    6.9618    0.0000 O   0  0
   17.2294    7.3728    0.0000 C   0  0
   17.2294    8.1982    0.0000 O   0  0
   18.9589    6.2477    0.0000 O   0  0
   16.5155    6.9618    0.0000 C   0  0
   20.0858    7.3741    0.0000 C   0  0
   20.8000    6.9618    0.0000 O   0  0
   22.5679    6.9446    0.0000 O   0  0
   23.2820    6.5322    0.0000 C   0  0
   23.9963    6.9446    0.0000 C   0  0
   24.7104    6.5322    0.0000 N   0  0
   21.8161    7.2506    0.0000 P   0  0
   21.4523    6.6201    0.0000 O   0  0
   21.8161    8.0026    0.0000 O   0  0
   18.2109    5.8257    0.0000 C   0  0
   18.2109    5.0000    0.0000 O   0  0
   17.4968    6.2382    0.0000 C   0  0
   16.7775    5.8257    0.0000 C   0  0
   16.0578    6.2381    0.0000 C   0  0
   15.3381    5.8257    0.0000 C   0  0
   14.6183    6.2381    0.0000 C   0  0
   13.8986    6.2381    0.0000 C   0  0
   13.1789    5.8257    0.0000 C   0  0
   12.4592    6.2381    0.0000 C   0  0
   11.7394    5.8257    0.0000 C   0  0
   11.0197    6.2381    0.0000 C   0  0
   10.3000    5.8257    0.0000 C   0  0
    9.5803    6.2381    0.0000 C   0  0
    8.8605    5.8257    0.0000 C   0  0
    8.1408    6.2381    0.0000 C   0  0
    7.4211    5.8257    0.0000 C   0  0
    6.7014    6.2381    0.0000 C   0  0
    5.9816    5.8257    0.0000 C   0  0
   15.7959    7.3741    0.0000 C   0  0
   15.0762    6.9618    0.0000 C   0  0
   14.3564    7.3741    0.0000 C   0  0
   13.6367    6.9618    0.0000 C   0  0
   12.9170    6.9618    0.0000 C   0  0
   12.1973    7.3741    0.0000 C   0  0
   11.4775    6.9618    0.0000 C   0  0
   10.7578    7.3741    0.0000 C   0  0
   10.0381    6.9618    0.0000 C   0  0
    9.3184    7.3741    0.0000 C   0  0
    8.5986    6.9618    0.0000 C   0  0
    7.8789    7.3741    0.0000 C   0  0
    7.1592    6.9618    0.0000 C   0  0
    6.4395    7.3741    0.0000 C   0  0
    5.7197    6.9618    0.0000 C   0  0
    5.0000    7.3741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010110

> <Synonyms>
LMGP02010110

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010110

> <Canonical_Smiles>
CCCCCCCCCCC\C=C/CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC\C=C/CCCCCCCCCCC

> <MMDid>
26535

> <Molecular_Formula>
C41H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.4470    6.9720    0.0000 C   0  0  1  0  0  0
   18.7292    7.3852    0.0000 C   0  0
   18.0113    6.9720    0.0000 O   0  0
   17.2936    7.3852    0.0000 C   0  0
   17.2936    8.2150    0.0000 O   0  0
   19.0321    6.2543    0.0000 O   0  0
   16.5759    6.9720    0.0000 C   0  0
   20.1650    7.3865    0.0000 C   0  0
   20.8829    6.9720    0.0000 O   0  0
   22.6601    6.9548    0.0000 O   0  0
   23.3779    6.5403    0.0000 C   0  0
   24.0959    6.9548    0.0000 C   0  0
   24.8138    6.5403    0.0000 N   0  0
   21.9043    7.2624    0.0000 P   0  0
   21.5386    6.6286    0.0000 O   0  0
   21.9043    8.0183    0.0000 O   0  0
   18.2802    5.8300    0.0000 C   0  0
   18.2802    5.0000    0.0000 O   0  0
   17.5624    6.2447    0.0000 C   0  0
   16.8393    5.8300    0.0000 C   0  0
   16.1158    6.2446    0.0000 C   0  0
   15.3923    5.8300    0.0000 C   0  0
   14.6688    6.2446    0.0000 C   0  0
   13.9453    6.2446    0.0000 C   0  0
   13.2218    5.8300    0.0000 C   0  0
   12.4983    6.2446    0.0000 C   0  0
   11.7748    6.2446    0.0000 C   0  0
   11.0513    5.8300    0.0000 C   0  0
   10.3278    6.2446    0.0000 C   0  0
    9.6043    5.8300    0.0000 C   0  0
    8.8808    6.2446    0.0000 C   0  0
    8.1573    5.8300    0.0000 C   0  0
    7.4338    6.2446    0.0000 C   0  0
    6.7103    5.8300    0.0000 C   0  0
    5.9868    6.2446    0.0000 C   0  0
   15.8525    7.3865    0.0000 C   0  0
   15.1290    6.9720    0.0000 C   0  0
   14.4055    7.3865    0.0000 C   0  0
   13.6820    6.9720    0.0000 C   0  0
   12.9585    6.9720    0.0000 C   0  0
   12.2350    7.3865    0.0000 C   0  0
   11.5115    6.9720    0.0000 C   0  0
   10.7880    6.9720    0.0000 C   0  0
   10.0645    7.3865    0.0000 C   0  0
    9.3410    6.9720    0.0000 C   0  0
    8.6175    7.3865    0.0000 C   0  0
    7.8940    6.9720    0.0000 C   0  0
    7.1705    7.3865    0.0000 C   0  0
    6.4470    6.9720    0.0000 C   0  0
    5.7235    7.3865    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010112

> <Synonyms>
LMGP02010112

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010112

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
26536

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.4470    6.9720    0.0000 C   0  0
   18.7292    7.3852    0.0000 C   0  0
   18.0113    6.9720    0.0000 O   0  0
   17.2936    7.3852    0.0000 C   0  0
   17.2936    8.2150    0.0000 O   0  0
   19.0321    6.2543    0.0000 O   0  0
   16.5759    6.9720    0.0000 C   0  0
   20.1650    7.3865    0.0000 C   0  0
   20.8829    6.9720    0.0000 O   0  0
   22.6601    6.9548    0.0000 O   0  0
   23.3779    6.5403    0.0000 C   0  0
   24.0959    6.9548    0.0000 C   0  0
   24.8138    6.5403    0.0000 N   0  0
   21.9043    7.2624    0.0000 P   0  0
   21.5386    6.6286    0.0000 O   0  0
   21.9043    8.0183    0.0000 O   0  0
   18.2802    5.8300    0.0000 C   0  0
   18.2802    5.0000    0.0000 O   0  0
   17.5624    6.2447    0.0000 C   0  0
   16.8393    5.8300    0.0000 C   0  0
   16.1158    6.2446    0.0000 C   0  0
   15.3923    5.8300    0.0000 C   0  0
   14.6688    6.2446    0.0000 C   0  0
   13.9453    6.2446    0.0000 C   0  0
   13.2218    5.8300    0.0000 C   0  0
   12.4983    6.2446    0.0000 C   0  0
   11.7748    6.2446    0.0000 C   0  0
   11.0513    5.8300    0.0000 C   0  0
   10.3278    6.2446    0.0000 C   0  0
    9.6043    5.8300    0.0000 C   0  0
    8.8808    6.2446    0.0000 C   0  0
    8.1573    5.8300    0.0000 C   0  0
    7.4338    6.2446    0.0000 C   0  0
    6.7103    5.8300    0.0000 C   0  0
    5.9868    6.2446    0.0000 C   0  0
   15.8525    7.3865    0.0000 C   0  0
   15.1290    6.9720    0.0000 C   0  0
   14.4055    7.3865    0.0000 C   0  0
   13.6820    6.9720    0.0000 C   0  0
   12.9585    6.9720    0.0000 C   0  0
   12.2350    7.3865    0.0000 C   0  0
   11.5115    6.9720    0.0000 C   0  0
   10.7880    6.9720    0.0000 C   0  0
   10.0645    7.3865    0.0000 C   0  0
    9.3410    6.9720    0.0000 C   0  0
    8.6175    7.3865    0.0000 C   0  0
    7.8940    6.9720    0.0000 C   0  0
    7.1705    7.3865    0.0000 C   0  0
    6.4470    6.9720    0.0000 C   0  0
    5.7235    7.3865    0.0000 C   0  0
    5.0000    6.9720    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010113

> <Synonyms>
LMGP02010113

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010113

> <Canonical_Smiles>
CCCCCCCC\C=C/C\C=C/CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC

> <MMDid>
26537

> <Molecular_Formula>
C41H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.515206

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    5.7643    0.0000 C   0  0
   13.6603    6.1460    0.0000 C   0  0
   12.9941    5.7643    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    5.7643    0.0000 C   0  0
    9.6632    6.1460    0.0000 C   0  0
    8.9971    5.7643    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010117

> <Synonyms>
LMGP02010117

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010117

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26538

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0  2  0  0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    5.8188    0.0000 C   0  0
   14.2784    6.2278    0.0000 C   0  0
   13.5647    5.8188    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    5.8188    0.0000 C   0  0
    9.9961    6.2278    0.0000 C   0  0
    9.2823    5.8188    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010119

> <Synonyms>
LMGP02010119

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010119

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26539

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0  2  0  0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    7.2450    0.0000 C   0  0
   13.8478    6.8551    0.0000 C   0  0
   13.1672    7.2450    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010120

> <Synonyms>
LMGP02010120

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010120

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC\C=C/C\C=C/CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26540

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    7.2450    0.0000 C   0  0
   13.8478    6.8551    0.0000 C   0  0
   13.1672    7.2450    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010121

> <Synonyms>
LMGP02010121

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010121

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26541

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0  1  0  0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    7.2450    0.0000 C   0  0
   13.8478    6.8551    0.0000 C   0  0
   13.1672    7.2450    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010122

> <Synonyms>
LMGP02010122

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010122

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26542

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010123

> <Synonyms>
LMGP02010123

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010123

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC)COP(=O)(O)OCCN

> <MMDid>
26543

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    5.8188    0.0000 C   0  0
    9.9961    6.2278    0.0000 C   0  0
    9.2823    5.8188    0.0000 C   0  0
    8.5686    6.2278    0.0000 C   0  0
    7.8549    5.8188    0.0000 C   0  0
    7.1412    6.2278    0.0000 C   0  0
    6.4274    5.8188    0.0000 C   0  0
    5.7137    6.2278    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    7.3543    0.0000 C   0  0
   10.4501    6.9454    0.0000 C   0  0
    9.7363    7.3543    0.0000 C   0  0
    9.0226    6.9454    0.0000 C   0  0
    8.3089    7.3543    0.0000 C   0  0
    7.5952    6.9454    0.0000 C   0  0
    6.8815    7.3543    0.0000 C   0  0
    6.1677    6.9454    0.0000 C   0  0
    5.4540    7.3543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010127

> <Synonyms>
LMGP02010127

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010127

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26544

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    5.8188    0.0000 C   0  0
    9.9961    6.2278    0.0000 C   0  0
    9.2823    5.8188    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010128

> <Synonyms>
LMGP02010128

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010128

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26545

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0  1  0  0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010129

> <Synonyms>
LMGP02010129

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010129

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
26546

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010130

> <Synonyms>
LMGP02010130

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010130

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC

> <MMDid>
26547

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010133

> <Synonyms>
LMGP02010133

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010133

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26548

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010134

> <Synonyms>
LMGP02010134

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010134

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26549

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0  1  0  0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    5.7808    0.0000 C   0  0
    9.3312    6.1708    0.0000 C   0  0
    8.6506    5.7808    0.0000 C   0  0
    7.9700    6.1708    0.0000 C   0  0
    7.2895    5.7808    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010137

> <Synonyms>
LMGP02010137

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010137

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
26550

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0  1  0  0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    5.7808    0.0000 C   0  0
   13.4148    6.1708    0.0000 C   0  0
   12.7342    5.7808    0.0000 C   0  0
   12.0536    6.1708    0.0000 C   0  0
   11.3730    5.7808    0.0000 C   0  0
   10.6924    6.1708    0.0000 C   0  0
   10.0118    5.7808    0.0000 C   0  0
    9.3312    6.1708    0.0000 C   0  0
    8.6506    5.7808    0.0000 C   0  0
    7.9700    6.1708    0.0000 C   0  0
    7.2895    5.7808    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010139

> <Synonyms>
LMGP02010139

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010139

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
26551

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    5.8188    0.0000 C   0  0
    9.9961    6.2278    0.0000 C   0  0
    9.2823    5.8188    0.0000 C   0  0
    8.5686    6.2278    0.0000 C   0  0
    7.8549    5.8188    0.0000 C   0  0
    7.1412    6.2278    0.0000 C   0  0
    6.4274    5.8188    0.0000 C   0  0
    5.7137    6.2278    0.0000 C   0  0
    5.0000    5.8188    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
    7.5952    7.3543    0.0000 C   0  0
    6.8815    6.9454    0.0000 C   0  0
    6.1677    7.3543    0.0000 C   0  0
    5.4540    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010142

> <Synonyms>
LMGP02010142

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010142

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
26552

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    7.3543    0.0000 C   0  0
   10.4501    6.9454    0.0000 C   0  0
    9.7363    7.3543    0.0000 C   0  0
    9.0226    6.9454    0.0000 C   0  0
    8.3089    7.3543    0.0000 C   0  0
    7.5952    6.9454    0.0000 C   0  0
    6.8815    7.3543    0.0000 C   0  0
    6.1677    6.9454    0.0000 C   0  0
    5.4540    7.3543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010144

> <Synonyms>
LMGP02010144

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010144

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26553

> <Molecular_Formula>
C43H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.593456

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    5.7643    0.0000 C   0  0
    9.6632    6.1460    0.0000 C   0  0
    8.9971    5.7643    0.0000 C   0  0
    8.3309    6.1460    0.0000 C   0  0
    7.6647    5.7643    0.0000 C   0  0
    6.9985    6.1460    0.0000 C   0  0
    6.3324    5.7643    0.0000 C   0  0
    5.6662    6.1460    0.0000 C   0  0
    5.0000    5.7643    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    7.1975    0.0000 C   0  0
   11.4193    6.8158    0.0000 C   0  0
   10.7532    7.1975    0.0000 C   0  0
   10.0870    6.8158    0.0000 C   0  0
    9.4208    7.1975    0.0000 C   0  0
    8.7546    6.8158    0.0000 C   0  0
    8.0885    7.1975    0.0000 C   0  0
    7.4223    6.8158    0.0000 C   0  0
    6.7561    7.1975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010145

> <Synonyms>
LMGP02010145

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010145

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26554

> <Molecular_Formula>
C45H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.609106

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
    7.4223    7.1975    0.0000 C   0  0
    6.7561    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010147

> <Synonyms>
LMGP02010147

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010147

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26555

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
    7.4223    7.1975    0.0000 C   0  0
    6.7561    6.8158    0.0000 C   0  0
    6.0899    7.1975    0.0000 C   0  0
    5.4238    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010149

> <Synonyms>
LMGP02010149

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010149

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26556

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8723    6.1323    0.0000 C   0  0
    7.2141    5.7551    0.0000 C   0  0
    6.5559    6.1323    0.0000 C   0  0
    5.8977    5.7551    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010150

> <Synonyms>
LMGP02010150

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010150

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
26557

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0  1  0  0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    5.7310    0.0000 C   0  0
   10.3297    6.0962    0.0000 C   0  0
    9.6925    5.7310    0.0000 C   0  0
    9.0552    6.0962    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010153

> <Synonyms>
LMGP02010153

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010153

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
26558

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0  1  0  0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    5.7310    0.0000 C   0  0
   14.1531    6.0962    0.0000 C   0  0
   13.5158    5.7310    0.0000 C   0  0
   12.8786    6.0962    0.0000 C   0  0
   12.2414    5.7310    0.0000 C   0  0
   11.6042    6.0962    0.0000 C   0  0
   10.9669    5.7310    0.0000 C   0  0
   10.3297    6.0962    0.0000 C   0  0
    9.6925    5.7310    0.0000 C   0  0
    9.0552    6.0962    0.0000 C   0  0
    8.4180    5.7310    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010156

> <Synonyms>
LMGP02010156

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010156

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
26559

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0  1  0  0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
    6.6089    5.7808    0.0000 C   0  0
    5.9283    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010157

> <Synonyms>
LMGP02010157

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010157

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C\CCCCCC)COP(=O)(O)OCCN

> <MMDid>
26560

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0  1  0  0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
    7.4223    7.1975    0.0000 C   0  0
    6.7561    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010158

> <Synonyms>
LMGP02010158

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010158

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C\CCCCCC)COP(=O)(O)OCCN

> <MMDid>
26561

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0  1  0  0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
    7.2895    6.1708    0.0000 C   0  0
    6.6089    5.7808    0.0000 C   0  0
    5.9283    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    7.2450    0.0000 C   0  0
    8.4030    6.8551    0.0000 C   0  0
    7.7224    7.2450    0.0000 C   0  0
    7.0418    6.8551    0.0000 C   0  0
    6.3612    7.2450    0.0000 C   0  0
    5.6806    6.8551    0.0000 C   0  0
    5.0000    7.2450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010159

> <Synonyms>
LMGP02010159

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010159

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)COP(=O)(O)OCCN

> <MMDid>
26562

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    7.1975    0.0000 C   0  0
   11.4193    6.8158    0.0000 C   0  0
   10.7532    7.1975    0.0000 C   0  0
   10.0870    6.8158    0.0000 C   0  0
    9.4208    7.1975    0.0000 C   0  0
    8.7546    6.8158    0.0000 C   0  0
    8.0885    7.1975    0.0000 C   0  0
    7.4223    6.8158    0.0000 C   0  0
    6.7561    7.1975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010162

> <Synonyms>
LMGP02010162

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010162

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26563

> <Molecular_Formula>
C45H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.624756

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010163

> <Synonyms>
LMGP02010163

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010163

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26564

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    5.7310    0.0000 C   0  0
   15.4275    6.0962    0.0000 C   0  0
   14.7903    5.7310    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    5.7310    0.0000 C   0  0
   11.6042    6.0962    0.0000 C   0  0
   10.9669    5.7310    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
    7.7808    5.7310    0.0000 C   0  0
    7.1436    6.0962    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    6.7369    0.0000 C   0  0
   15.1956    7.1020    0.0000 C   0  0
   14.5584    6.7369    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    6.7369    0.0000 C   0  0
   11.3723    7.1020    0.0000 C   0  0
   10.7350    6.7369    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    6.7369    0.0000 C   0  0
    7.5489    7.1020    0.0000 C   0  0
    6.9117    6.7369    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010164

> <Synonyms>
LMGP02010164

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010164

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OCCN

> <MMDid>
26565

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    6.1460    0.0000 C   0  0
   15.6588    5.7643    0.0000 C   0  0
   14.9926    6.1460    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    6.1460    0.0000 C   0  0
   11.6618    5.7643    0.0000 C   0  0
   10.9956    6.1460    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    6.1460    0.0000 C   0  0
    7.6647    5.7643    0.0000 C   0  0
    6.9985    6.1460    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    7.1975    0.0000 C   0  0
   14.0841    6.8158    0.0000 C   0  0
   13.4179    7.1975    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    7.1975    0.0000 C   0  0
   10.0870    6.8158    0.0000 C   0  0
    9.4208    7.1975    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
    7.4223    7.1975    0.0000 C   0  0
    6.7561    6.8158    0.0000 C   0  0
    6.0899    7.1975    0.0000 C   0  0
    5.4238    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010165

> <Synonyms>
LMGP02010165

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010165

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26566

> <Molecular_Formula>
C47H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.515206

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0  1  0  0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.6484    0.0000 C   0  0
   16.5096    5.9723    0.0000 C   0  0
   15.9444    5.6484    0.0000 C   0  0
   15.3792    5.9723    0.0000 C   0  0
   14.8140    5.6484    0.0000 C   0  0
   14.2488    5.9723    0.0000 C   0  0
   13.6836    5.6484    0.0000 C   0  0
   13.1184    5.9723    0.0000 C   0  0
   12.5532    5.6484    0.0000 C   0  0
   11.9880    5.9723    0.0000 C   0  0
   11.4228    5.6484    0.0000 C   0  0
   10.8576    5.9723    0.0000 C   0  0
   10.2924    5.6484    0.0000 C   0  0
    9.7272    5.9723    0.0000 C   0  0
    9.1620    5.6484    0.0000 C   0  0
    8.5968    5.9723    0.0000 C   0  0
    8.0316    5.6484    0.0000 C   0  0
    7.4665    5.9723    0.0000 C   0  0
    6.9013    5.6484    0.0000 C   0  0
    6.3361    5.9723    0.0000 C   0  0
    5.7709    5.6484    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.8644    0.0000 C   0  0
   15.7387    6.5406    0.0000 C   0  0
   15.1735    6.8644    0.0000 C   0  0
   14.6083    6.5406    0.0000 C   0  0
   14.0431    6.8644    0.0000 C   0  0
   13.4779    6.5406    0.0000 C   0  0
   12.9127    6.8644    0.0000 C   0  0
   12.3475    6.5406    0.0000 C   0  0
   11.7823    6.8644    0.0000 C   0  0
   11.2172    6.5406    0.0000 C   0  0
   10.6520    6.8644    0.0000 C   0  0
   10.0868    6.5406    0.0000 C   0  0
    9.5216    6.8644    0.0000 C   0  0
    8.9564    6.5406    0.0000 C   0  0
    8.3912    6.8644    0.0000 C   0  0
    7.8260    6.5406    0.0000 C   0  0
    7.2608    6.8644    0.0000 C   0  0
    6.6956    6.5406    0.0000 C   0  0
    6.1304    6.8644    0.0000 C   0  0
    5.5652    6.5406    0.0000 C   0  0
    5.0000    6.8644    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010169

> <Synonyms>
LMGP02010169

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010169

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C\CC\C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/CC\C=C\CCCCCCCCCCCCCCCC

> <MMDid>
26567

> <Molecular_Formula>
C57H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.765606

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0  1  0  0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.6484    0.0000 C   0  0
   14.2488    5.9723    0.0000 C   0  0
   13.6836    5.6484    0.0000 C   0  0
   13.1184    5.9723    0.0000 C   0  0
   12.5532    5.6484    0.0000 C   0  0
   11.9880    5.9723    0.0000 C   0  0
   11.4228    5.6484    0.0000 C   0  0
   10.8576    5.9723    0.0000 C   0  0
   10.2924    5.6484    0.0000 C   0  0
    9.7272    5.9723    0.0000 C   0  0
    9.1620    5.6484    0.0000 C   0  0
    8.5968    5.9723    0.0000 C   0  0
    8.0316    5.6484    0.0000 C   0  0
    7.4665    5.9723    0.0000 C   0  0
    6.9013    5.6484    0.0000 C   0  0
    6.3361    5.9723    0.0000 C   0  0
    5.7709    5.6484    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.8644    0.0000 C   0  0
   13.4779    6.5406    0.0000 C   0  0
   12.9127    6.8644    0.0000 C   0  0
   12.3475    6.5406    0.0000 C   0  0
   11.7823    6.8644    0.0000 C   0  0
   11.2172    6.5406    0.0000 C   0  0
   10.6520    6.8644    0.0000 C   0  0
   10.0868    6.5406    0.0000 C   0  0
    9.5216    6.8644    0.0000 C   0  0
    8.9564    6.5406    0.0000 C   0  0
    8.3912    6.8644    0.0000 C   0  0
    7.8260    6.5406    0.0000 C   0  0
    7.2608    6.8644    0.0000 C   0  0
    6.6956    6.5406    0.0000 C   0  0
    6.1304    6.8644    0.0000 C   0  0
    5.5652    6.5406    0.0000 C   0  0
    5.0000    6.8644    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010170

> <Synonyms>
LMGP02010170

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010170

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/CC\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C\CC\C=C/CCCCCCCCCCCCCCCC

> <MMDid>
26568

> <Molecular_Formula>
C57H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.765606

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0  1  0  0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0747    6.2121    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010171

> <Synonyms>
LMGP02010171

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010171

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26569

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0747    6.2121    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010172

> <Synonyms>
LMGP02010172

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010172

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26570

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0365    6.9516    0.0000 C   0  0  1  0  0  0
   18.3262    7.3605    0.0000 C   0  0
   17.6157    6.9516    0.0000 O   0  0
   16.9055    7.3605    0.0000 C   0  0
   16.9055    8.1816    0.0000 O   0  0
   18.6259    6.2413    0.0000 O   0  0
   16.1952    6.9516    0.0000 C   0  0
   19.7470    7.3618    0.0000 C   0  0
   20.4575    6.9516    0.0000 O   0  0
   22.2162    6.9345    0.0000 O   0  0
   22.9266    6.5243    0.0000 C   0  0
   23.6372    6.9345    0.0000 C   0  0
   24.3476    6.5243    0.0000 N   0  0
   21.4683    7.2390    0.0000 P   0  0
   21.1064    6.6117    0.0000 O   0  0
   21.4683    7.9870    0.0000 O   0  0
   17.8818    5.8214    0.0000 C   0  0
   17.8818    5.0000    0.0000 O   0  0
   17.1715    6.2318    0.0000 C   0  0
   16.4559    5.8214    0.0000 C   0  0
   15.7399    6.2317    0.0000 C   0  0
   15.0239    5.8214    0.0000 C   0  0
   14.3079    6.2317    0.0000 C   0  0
   13.5919    5.8214    0.0000 C   0  0
   12.8759    6.2317    0.0000 C   0  0
   12.1599    5.8214    0.0000 C   0  0
   11.4439    6.2317    0.0000 C   0  0
   10.7279    5.8214    0.0000 C   0  0
   10.0119    6.2317    0.0000 C   0  0
    9.2960    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4793    7.3618    0.0000 C   0  0
   14.7633    6.9516    0.0000 C   0  0
   14.0474    7.3618    0.0000 C   0  0
   13.3314    6.9516    0.0000 C   0  0
   12.6154    7.3618    0.0000 C   0  0
   11.8994    6.9516    0.0000 C   0  0
   11.1834    7.3618    0.0000 C   0  0
   10.4674    6.9516    0.0000 C   0  0
    9.7514    7.3618    0.0000 C   0  0
    9.0354    6.9516    0.0000 C   0  0
    8.3194    7.3618    0.0000 C   0  0
    7.6034    6.9516    0.0000 C   0  0
    6.8874    7.3618    0.0000 C   0  0
    6.1714    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010173

> <Synonyms>
LMGP02010173

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010173

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26571

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0365    6.9516    0.0000 C   0  0
   18.3262    7.3605    0.0000 C   0  0
   17.6157    6.9516    0.0000 O   0  0
   16.9055    7.3605    0.0000 C   0  0
   16.9055    8.1816    0.0000 O   0  0
   18.6259    6.2413    0.0000 O   0  0
   16.1952    6.9516    0.0000 C   0  0
   19.7470    7.3618    0.0000 C   0  0
   20.4575    6.9516    0.0000 O   0  0
   22.2162    6.9345    0.0000 O   0  0
   22.9266    6.5243    0.0000 C   0  0
   23.6372    6.9345    0.0000 C   0  0
   24.3476    6.5243    0.0000 N   0  0
   21.4683    7.2390    0.0000 P   0  0
   21.1064    6.6117    0.0000 O   0  0
   21.4683    7.9870    0.0000 O   0  0
   17.8818    5.8214    0.0000 C   0  0
   17.8818    5.0000    0.0000 O   0  0
   17.1715    6.2318    0.0000 C   0  0
   16.4559    5.8214    0.0000 C   0  0
   15.7399    6.2317    0.0000 C   0  0
   15.0239    5.8214    0.0000 C   0  0
   14.3079    6.2317    0.0000 C   0  0
   13.5919    5.8214    0.0000 C   0  0
   12.8759    6.2317    0.0000 C   0  0
   12.1599    5.8214    0.0000 C   0  0
   11.4439    6.2317    0.0000 C   0  0
   10.7279    5.8214    0.0000 C   0  0
   10.0119    6.2317    0.0000 C   0  0
    9.2960    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4793    7.3618    0.0000 C   0  0
   14.7633    6.9516    0.0000 C   0  0
   14.0474    7.3618    0.0000 C   0  0
   13.3314    6.9516    0.0000 C   0  0
   12.6154    7.3618    0.0000 C   0  0
   11.8994    6.9516    0.0000 C   0  0
   11.1834    7.3618    0.0000 C   0  0
   10.4674    6.9516    0.0000 C   0  0
    9.7514    7.3618    0.0000 C   0  0
    9.0354    6.9516    0.0000 C   0  0
    8.3194    7.3618    0.0000 C   0  0
    7.6034    6.9516    0.0000 C   0  0
    6.8874    7.3618    0.0000 C   0  0
    6.1714    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010174

> <Synonyms>
LMGP02010174

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010174

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26572

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
    9.0192    6.9978    0.0000 C   0  0
    8.4135    6.6508    0.0000 C   0  0
    7.8079    6.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010175

> <Synonyms>
LMGP02010175

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010175

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26573

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
    8.3132    6.9391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010176

> <Synonyms>
LMGP02010176

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010176

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26574

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010177

> <Synonyms>
LMGP02010177

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010177

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26575

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010178

> <Synonyms>
LMGP02010178

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010178

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26576

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
    9.2783    7.1266    0.0000 C   0  0
    8.6336    6.7573    0.0000 C   0  0
    7.9889    7.1266    0.0000 C   0  0
    7.3442    6.7573    0.0000 C   0  0
    6.6995    7.1266    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010179

> <Synonyms>
LMGP02010179

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010179

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26577

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.9515    6.8551    0.0000 C   0  0
   19.2763    7.2438    0.0000 C   0  0
   18.6009    6.8551    0.0000 O   0  0
   17.9258    7.2438    0.0000 C   0  0
   17.9258    8.0243    0.0000 O   0  0
   19.5612    6.1799    0.0000 O   0  0
   17.2506    6.8551    0.0000 C   0  0
   20.6269    7.2450    0.0000 C   0  0
   21.3022    6.8551    0.0000 O   0  0
   22.9740    6.8388    0.0000 O   0  0
   23.6493    6.4489    0.0000 C   0  0
   24.3247    6.8388    0.0000 C   0  0
   25.0000    6.4489    0.0000 N   0  0
   22.2631    7.1283    0.0000 P   0  0
   21.9191    6.5320    0.0000 O   0  0
   22.2631    7.8393    0.0000 O   0  0
   18.8538    5.7808    0.0000 C   0  0
   18.8538    5.0000    0.0000 O   0  0
   18.1786    6.1709    0.0000 C   0  0
   17.4984    5.7808    0.0000 C   0  0
   16.8178    6.1708    0.0000 C   0  0
   16.1372    5.7808    0.0000 C   0  0
   15.4566    6.1708    0.0000 C   0  0
   14.7760    5.7808    0.0000 C   0  0
   14.0954    6.1708    0.0000 C   0  0
   13.4148    5.7808    0.0000 C   0  0
   12.7342    6.1708    0.0000 C   0  0
   12.0536    5.7808    0.0000 C   0  0
   11.3730    6.1708    0.0000 C   0  0
   10.6924    5.7808    0.0000 C   0  0
   10.0118    6.1708    0.0000 C   0  0
    9.3312    5.7808    0.0000 C   0  0
    8.6506    6.1708    0.0000 C   0  0
    7.9700    5.7808    0.0000 C   0  0
   16.5701    7.2450    0.0000 C   0  0
   15.8896    6.8551    0.0000 C   0  0
   15.2090    7.2450    0.0000 C   0  0
   14.5284    6.8551    0.0000 C   0  0
   13.8478    7.2450    0.0000 C   0  0
   13.1672    6.8551    0.0000 C   0  0
   12.4866    7.2450    0.0000 C   0  0
   11.8060    6.8551    0.0000 C   0  0
   11.1254    7.2450    0.0000 C   0  0
   10.4448    6.8551    0.0000 C   0  0
    9.7642    7.2450    0.0000 C   0  0
    9.0836    6.8551    0.0000 C   0  0
    8.4030    7.2450    0.0000 C   0  0
    7.7224    6.8551    0.0000 C   0  0
    7.0418    7.2450    0.0000 C   0  0
    6.3612    6.8551    0.0000 C   0  0
    5.6806    7.2450    0.0000 C   0  0
    5.0000    6.8551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010180

> <Synonyms>
LMGP02010180

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010180

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26578

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0747    6.2121    0.0000 C   0  0
    7.3701    5.8083    0.0000 C   0  0
    6.6655    6.2121    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010181

> <Synonyms>
LMGP02010181

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010181

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26579

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.3671    6.7024    0.0000 C   0  0
   19.7475    7.0591    0.0000 C   0  0
   19.1277    6.7024    0.0000 O   0  0
   18.5081    7.0591    0.0000 C   0  0
   18.5081    7.7753    0.0000 O   0  0
   20.0089    6.0828    0.0000 O   0  0
   17.8886    6.7024    0.0000 C   0  0
   20.9869    7.0602    0.0000 C   0  0
   21.6066    6.7024    0.0000 O   0  0
   23.1408    6.6875    0.0000 O   0  0
   23.7605    6.3296    0.0000 C   0  0
   24.3803    6.6875    0.0000 C   0  0
   25.0000    6.3296    0.0000 N   0  0
   22.4884    6.9531    0.0000 P   0  0
   22.1727    6.4059    0.0000 O   0  0
   22.4884    7.6056    0.0000 O   0  0
   19.3598    5.7165    0.0000 C   0  0
   19.3598    5.0000    0.0000 O   0  0
   18.7402    6.0745    0.0000 C   0  0
   18.1159    5.7165    0.0000 C   0  0
   17.4914    6.0744    0.0000 C   0  0
   16.8668    5.7165    0.0000 C   0  0
   16.2422    6.0744    0.0000 C   0  0
   15.6177    5.7165    0.0000 C   0  0
   14.9931    6.0744    0.0000 C   0  0
   14.3685    5.7165    0.0000 C   0  0
   13.7440    6.0744    0.0000 C   0  0
   13.1194    5.7165    0.0000 C   0  0
   12.4948    6.0744    0.0000 C   0  0
   11.8703    5.7165    0.0000 C   0  0
   11.2457    6.0744    0.0000 C   0  0
   10.6211    5.7165    0.0000 C   0  0
    9.9966    6.0744    0.0000 C   0  0
    9.3720    5.7165    0.0000 C   0  0
    8.7474    6.0744    0.0000 C   0  0
    8.1228    5.7165    0.0000 C   0  0
    7.4983    6.0744    0.0000 C   0  0
    6.8737    5.7165    0.0000 C   0  0
    6.2491    6.0744    0.0000 C   0  0
    5.6246    5.7165    0.0000 C   0  0
    5.0000    6.0744    0.0000 C   0  0
   17.2641    7.0602    0.0000 C   0  0
   16.6395    6.7024    0.0000 C   0  0
   16.0150    7.0602    0.0000 C   0  0
   15.3904    6.7024    0.0000 C   0  0
   14.7658    7.0602    0.0000 C   0  0
   14.1413    6.7024    0.0000 C   0  0
   13.5167    7.0602    0.0000 C   0  0
   12.8921    6.7024    0.0000 C   0  0
   12.2676    7.0602    0.0000 C   0  0
   11.6430    6.7024    0.0000 C   0  0
   11.0184    7.0602    0.0000 C   0  0
   10.3938    6.7024    0.0000 C   0  0
    9.7693    7.0602    0.0000 C   0  0
    9.1447    6.7024    0.0000 C   0  0
    8.5201    7.0602    0.0000 C   0  0
    7.8956    6.7024    0.0000 C   0  0
    7.2710    7.0602    0.0000 C   0  0
    6.6464    6.7024    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010182

> <Synonyms>
LMGP02010182

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010182

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26580

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.3671    6.7024    0.0000 C   0  0
   19.7475    7.0591    0.0000 C   0  0
   19.1277    6.7024    0.0000 O   0  0
   18.5081    7.0591    0.0000 C   0  0
   18.5081    7.7753    0.0000 O   0  0
   20.0089    6.0828    0.0000 O   0  0
   17.8886    6.7024    0.0000 C   0  0
   20.9869    7.0602    0.0000 C   0  0
   21.6066    6.7024    0.0000 O   0  0
   23.1408    6.6875    0.0000 O   0  0
   23.7605    6.3296    0.0000 C   0  0
   24.3803    6.6875    0.0000 C   0  0
   25.0000    6.3296    0.0000 N   0  0
   22.4884    6.9531    0.0000 P   0  0
   22.1727    6.4059    0.0000 O   0  0
   22.4884    7.6056    0.0000 O   0  0
   19.3598    5.7165    0.0000 C   0  0
   19.3598    5.0000    0.0000 O   0  0
   18.7402    6.0745    0.0000 C   0  0
   18.1159    5.7165    0.0000 C   0  0
   17.4914    6.0744    0.0000 C   0  0
   16.8668    5.7165    0.0000 C   0  0
   16.2422    6.0744    0.0000 C   0  0
   15.6177    5.7165    0.0000 C   0  0
   14.9931    6.0744    0.0000 C   0  0
   14.3685    5.7165    0.0000 C   0  0
   13.7440    6.0744    0.0000 C   0  0
   13.1194    5.7165    0.0000 C   0  0
   12.4948    6.0744    0.0000 C   0  0
   11.8703    5.7165    0.0000 C   0  0
   11.2457    6.0744    0.0000 C   0  0
   10.6211    5.7165    0.0000 C   0  0
    9.9966    6.0744    0.0000 C   0  0
    9.3720    5.7165    0.0000 C   0  0
    8.7474    6.0744    0.0000 C   0  0
    8.1228    5.7165    0.0000 C   0  0
    7.4983    6.0744    0.0000 C   0  0
    6.8737    5.7165    0.0000 C   0  0
    6.2491    6.0744    0.0000 C   0  0
    5.6246    5.7165    0.0000 C   0  0
    5.0000    6.0744    0.0000 C   0  0
   17.2641    7.0602    0.0000 C   0  0
   16.6395    6.7024    0.0000 C   0  0
   16.0150    7.0602    0.0000 C   0  0
   15.3904    6.7024    0.0000 C   0  0
   14.7658    7.0602    0.0000 C   0  0
   14.1413    6.7024    0.0000 C   0  0
   13.5167    7.0602    0.0000 C   0  0
   12.8921    6.7024    0.0000 C   0  0
   12.2676    7.0602    0.0000 C   0  0
   11.6430    6.7024    0.0000 C   0  0
   11.0184    7.0602    0.0000 C   0  0
   10.3938    6.7024    0.0000 C   0  0
    9.7693    7.0602    0.0000 C   0  0
    9.1447    6.7024    0.0000 C   0  0
    8.5201    7.0602    0.0000 C   0  0
    7.8956    6.7024    0.0000 C   0  0
    7.2710    7.0602    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010183

> <Synonyms>
LMGP02010183

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010183

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26581

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
    9.2783    7.1266    0.0000 C   0  0
    8.6336    6.7573    0.0000 C   0  0
    7.9889    7.1266    0.0000 C   0  0
    7.3442    6.7573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010184

> <Synonyms>
LMGP02010184

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010184

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26582

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010185

> <Synonyms>
LMGP02010185

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010185

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26583

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
    9.0192    6.9978    0.0000 C   0  0
    8.4135    6.6508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010186

> <Synonyms>
LMGP02010186

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010186

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26584

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010187

> <Synonyms>
LMGP02010187

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010187

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26585

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010188

> <Synonyms>
LMGP02010188

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010188

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26586

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010189

> <Synonyms>
LMGP02010189

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010189

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26587

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.7736    6.9205    0.0000 C   0  0
   19.0746    7.3228    0.0000 C   0  0
   18.3754    6.9205    0.0000 O   0  0
   17.6765    7.3228    0.0000 C   0  0
   17.6765    8.1308    0.0000 O   0  0
   19.3696    6.2215    0.0000 O   0  0
   16.9776    6.9205    0.0000 C   0  0
   20.4728    7.3241    0.0000 C   0  0
   21.1719    6.9205    0.0000 O   0  0
   22.9026    6.9036    0.0000 O   0  0
   23.6017    6.5000    0.0000 C   0  0
   24.3009    6.9036    0.0000 C   0  0
   25.0000    6.5000    0.0000 N   0  0
   22.1666    7.2033    0.0000 P   0  0
   21.8105    6.5860    0.0000 O   0  0
   22.1666    7.9393    0.0000 O   0  0
   18.6373    5.8083    0.0000 C   0  0
   18.6373    5.0000    0.0000 O   0  0
   17.9383    6.2122    0.0000 C   0  0
   17.2341    5.8083    0.0000 C   0  0
   16.5296    6.2121    0.0000 C   0  0
   15.8250    5.8083    0.0000 C   0  0
   15.1204    6.2121    0.0000 C   0  0
   14.4158    5.8083    0.0000 C   0  0
   13.7113    6.2121    0.0000 C   0  0
   13.0067    5.8083    0.0000 C   0  0
   12.3021    6.2121    0.0000 C   0  0
   11.5975    5.8083    0.0000 C   0  0
   10.8930    6.2121    0.0000 C   0  0
   10.1884    5.8083    0.0000 C   0  0
    9.4838    6.2121    0.0000 C   0  0
    8.7793    5.8083    0.0000 C   0  0
    8.0747    6.2121    0.0000 C   0  0
    7.3701    5.8083    0.0000 C   0  0
   16.2732    7.3241    0.0000 C   0  0
   15.5686    6.9205    0.0000 C   0  0
   14.8640    7.3241    0.0000 C   0  0
   14.1595    6.9205    0.0000 C   0  0
   13.4549    7.3241    0.0000 C   0  0
   12.7503    6.9205    0.0000 C   0  0
   12.0457    7.3241    0.0000 C   0  0
   11.3412    6.9205    0.0000 C   0  0
   10.6366    7.3241    0.0000 C   0  0
    9.9320    6.9205    0.0000 C   0  0
    9.2274    7.3241    0.0000 C   0  0
    8.5229    6.9205    0.0000 C   0  0
    7.8183    7.3241    0.0000 C   0  0
    7.1137    6.9205    0.0000 C   0  0
    6.4091    7.3241    0.0000 C   0  0
    5.7046    6.9205    0.0000 C   0  0
    5.0000    7.3241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010190

> <Synonyms>
LMGP02010190

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010190

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26588

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
    8.9300    6.0624    0.0000 C   0  0
    8.3125    5.7085    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010191

> <Synonyms>
LMGP02010191

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010191

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
26589

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
    8.9300    6.0624    0.0000 C   0  0
    8.3125    5.7085    0.0000 C   0  0
    7.6949    6.0624    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010192

> <Synonyms>
LMGP02010192

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010192

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26590

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
    8.9300    6.0624    0.0000 C   0  0
    8.3125    5.7085    0.0000 C   0  0
    7.6949    6.0624    0.0000 C   0  0
    7.0774    5.7085    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010193

> <Synonyms>
LMGP02010193

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010193

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
26591

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
    8.9300    6.0624    0.0000 C   0  0
    8.3125    5.7085    0.0000 C   0  0
    7.6949    6.0624    0.0000 C   0  0
    7.0774    5.7085    0.0000 C   0  0
    6.4598    6.0624    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010194

> <Synonyms>
LMGP02010194

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010194

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26592

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
    8.9300    6.0624    0.0000 C   0  0
    8.3125    5.7085    0.0000 C   0  0
    7.6949    6.0624    0.0000 C   0  0
    7.0774    5.7085    0.0000 C   0  0
    6.4598    6.0624    0.0000 C   0  0
    5.8423    5.7085    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010195

> <Synonyms>
LMGP02010195

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010195

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26593

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
    8.3132    6.9391    0.0000 C   0  0
    7.7254    6.6023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010196

> <Synonyms>
LMGP02010196

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010196

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26594

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
    8.8123    5.6872    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010197

> <Synonyms>
LMGP02010197

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010197

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
26595

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
    8.3132    6.9391    0.0000 C   0  0
    7.7254    6.6023    0.0000 C   0  0
    7.1375    6.9391    0.0000 C   0  0
    6.5496    6.6023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010198

> <Synonyms>
LMGP02010198

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010198

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26596

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
    8.8123    5.6872    0.0000 C   0  0
    8.2133    6.0305    0.0000 C   0  0
    7.6142    5.6872    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010199

> <Synonyms>
LMGP02010199

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010199

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
26597

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
    8.8123    5.6872    0.0000 C   0  0
    8.2133    6.0305    0.0000 C   0  0
    7.6142    5.6872    0.0000 C   0  0
    7.0152    6.0305    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010200

> <Synonyms>
LMGP02010200

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010200

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26598

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
    8.8123    5.6872    0.0000 C   0  0
    8.2133    6.0305    0.0000 C   0  0
    7.6142    5.6872    0.0000 C   0  0
    7.0152    6.0305    0.0000 C   0  0
    6.4161    5.6872    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010201

> <Synonyms>
LMGP02010201

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010201

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26599

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
    8.8123    5.6872    0.0000 C   0  0
    8.2133    6.0305    0.0000 C   0  0
    7.6142    5.6872    0.0000 C   0  0
    7.0152    6.0305    0.0000 C   0  0
    6.4161    5.6872    0.0000 C   0  0
    5.8170    6.0305    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010202

> <Synonyms>
LMGP02010202

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010202

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26600

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010203

> <Synonyms>
LMGP02010203

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010203

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
26601

> <Molecular_Formula>
C49H98NO8P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.703006

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   16.4337    6.9517    0.0000 C   0  0
   15.7233    7.3606    0.0000 C   0  0
   15.0127    6.9517    0.0000 O   0  0
   14.3025    7.3606    0.0000 C   0  0
   14.3025    8.1817    0.0000 O   0  0
   16.0230    6.2413    0.0000 O   0  0
   13.5922    6.9517    0.0000 C   0  0
   17.1442    7.3619    0.0000 C   0  0
   17.8547    6.9517    0.0000 O   0  0
   19.6135    6.9346    0.0000 O   0  0
   20.3240    6.5243    0.0000 C   0  0
   21.0345    6.9346    0.0000 C   0  0
   21.7450    6.5243    0.0000 N   0  0
   18.8656    7.2391    0.0000 P   0  0
   18.5037    6.6118    0.0000 O   0  0
   18.8656    7.9871    0.0000 O   0  0
   15.2789    5.8214    0.0000 C   0  0
   15.2789    5.0000    0.0000 O   0  0
   14.5685    6.2319    0.0000 C   0  0
   13.8529    5.8214    0.0000 C   0  0
   13.1368    6.2318    0.0000 C   0  0
   12.4208    5.8214    0.0000 C   0  0
   11.7048    6.2318    0.0000 C   0  0
   10.9888    5.8214    0.0000 C   0  0
   10.2727    6.2318    0.0000 C   0  0
    9.5567    5.8214    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
    8.1247    5.8214    0.0000 C   0  0
    7.4086    6.2318    0.0000 C   0  0
    6.6926    5.8214    0.0000 C   0  0
   12.8763    7.3619    0.0000 C   0  0
   12.1603    6.9517    0.0000 C   0  0
   11.4442    7.3619    0.0000 C   0  0
   10.7282    6.9517    0.0000 C   0  0
   10.0122    7.3619    0.0000 C   0  0
    9.2962    6.9517    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010204

> <Synonyms>
LMGP02010204

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010204

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC

> <MMDid>
26602

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.5564    6.6328    0.0000 C   0  0
   19.9620    6.9750    0.0000 C   0  0
   19.3676    6.6328    0.0000 O   0  0
   18.7733    6.9750    0.0000 C   0  0
   18.7733    7.6620    0.0000 O   0  0
   20.2128    6.0385    0.0000 O   0  0
   18.1791    6.6328    0.0000 C   0  0
   21.1508    6.9760    0.0000 C   0  0
   21.7452    6.6328    0.0000 O   0  0
   23.2167    6.6185    0.0000 O   0  0
   23.8111    6.2753    0.0000 C   0  0
   24.4056    6.6185    0.0000 C   0  0
   25.0000    6.2753    0.0000 N   0  0
   22.5910    6.8733    0.0000 P   0  0
   22.2882    6.3485    0.0000 O   0  0
   22.5910    7.4991    0.0000 O   0  0
   19.5902    5.6872    0.0000 C   0  0
   19.5902    5.0000    0.0000 O   0  0
   18.9959    6.0306    0.0000 C   0  0
   18.3972    5.6872    0.0000 C   0  0
   17.7981    6.0305    0.0000 C   0  0
   17.1991    5.6872    0.0000 C   0  0
   16.6000    6.0305    0.0000 C   0  0
   16.0010    5.6872    0.0000 C   0  0
   15.4019    6.0305    0.0000 C   0  0
   14.8029    5.6872    0.0000 C   0  0
   14.2038    6.0305    0.0000 C   0  0
   13.6047    5.6872    0.0000 C   0  0
   13.0057    6.0305    0.0000 C   0  0
   12.4066    5.6872    0.0000 C   0  0
   11.8076    6.0305    0.0000 C   0  0
   11.2085    5.6872    0.0000 C   0  0
   10.6095    6.0305    0.0000 C   0  0
   10.0104    5.6872    0.0000 C   0  0
    9.4114    6.0305    0.0000 C   0  0
   17.5801    6.9760    0.0000 C   0  0
   16.9811    6.6328    0.0000 C   0  0
   16.3820    6.9760    0.0000 C   0  0
   15.7830    6.6328    0.0000 C   0  0
   15.1839    6.9760    0.0000 C   0  0
   14.5849    6.6328    0.0000 C   0  0
   13.9858    6.9760    0.0000 C   0  0
   13.3868    6.6328    0.0000 C   0  0
   12.7877    6.9760    0.0000 C   0  0
   12.1886    6.6328    0.0000 C   0  0
   11.5896    6.9760    0.0000 C   0  0
   10.9905    6.6328    0.0000 C   0  0
   10.3915    6.9760    0.0000 C   0  0
    9.7924    6.6328    0.0000 C   0  0
    9.1934    6.9760    0.0000 C   0  0
    8.5943    6.6328    0.0000 C   0  0
    7.9953    6.9760    0.0000 C   0  0
    7.3962    6.6328    0.0000 C   0  0
    6.7972    6.9760    0.0000 C   0  0
    6.1981    6.6328    0.0000 C   0  0
    5.5991    6.9760    0.0000 C   0  0
    5.0000    6.6328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010205

> <Synonyms>
LMGP02010205

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010205

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26603

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010206

> <Synonyms>
LMGP02010206

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010206

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26604

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.2971    6.9516    0.0000 C   0  0
   18.5868    7.3605    0.0000 C   0  0
   17.8762    6.9516    0.0000 O   0  0
   17.1660    7.3605    0.0000 C   0  0
   17.1660    8.1816    0.0000 O   0  0
   18.8865    6.2413    0.0000 O   0  0
   16.4558    6.9516    0.0000 C   0  0
   20.0076    7.3618    0.0000 C   0  0
   20.7180    6.9516    0.0000 O   0  0
   22.4768    6.9345    0.0000 O   0  0
   23.1872    6.5243    0.0000 C   0  0
   23.8978    6.9345    0.0000 C   0  0
   24.6082    6.5243    0.0000 N   0  0
   21.7289    7.2390    0.0000 P   0  0
   21.3670    6.6117    0.0000 O   0  0
   21.7289    7.9870    0.0000 O   0  0
   18.1424    5.8214    0.0000 C   0  0
   18.1424    5.0000    0.0000 O   0  0
   17.4320    6.2318    0.0000 C   0  0
   16.7164    5.8214    0.0000 C   0  0
   16.0004    6.2317    0.0000 C   0  0
   15.2845    5.8214    0.0000 C   0  0
   14.5685    6.2317    0.0000 C   0  0
   13.8525    5.8214    0.0000 C   0  0
   13.1365    6.2317    0.0000 C   0  0
   12.4205    5.8214    0.0000 C   0  0
   11.7045    6.2317    0.0000 C   0  0
   10.9885    5.8214    0.0000 C   0  0
   10.2725    6.2317    0.0000 C   0  0
    9.5565    5.8214    0.0000 C   0  0
    8.8405    6.2317    0.0000 C   0  0
    8.1245    5.8214    0.0000 C   0  0
    7.4085    6.2317    0.0000 C   0  0
    6.6925    5.8214    0.0000 C   0  0
   15.7399    7.3618    0.0000 C   0  0
   15.0239    6.9516    0.0000 C   0  0
   14.3079    7.3618    0.0000 C   0  0
   13.5919    6.9516    0.0000 C   0  0
   12.8759    7.3618    0.0000 C   0  0
   12.1599    6.9516    0.0000 C   0  0
   11.4439    7.3618    0.0000 C   0  0
   10.7279    6.9516    0.0000 C   0  0
   10.0120    7.3618    0.0000 C   0  0
    9.2960    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010207

> <Synonyms>
LMGP02010207

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010207

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26605

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010208

> <Synonyms>
LMGP02010208

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010208

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26606

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8723    6.1323    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010209

> <Synonyms>
LMGP02010209

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010209

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26607

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8723    6.1323    0.0000 C   0  0
    7.2141    5.7551    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010210

> <Synonyms>
LMGP02010210

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010210

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
26608

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
    9.1887    6.1323    0.0000 C   0  0
    8.5305    5.7551    0.0000 C   0  0
    7.8723    6.1323    0.0000 C   0  0
    7.2141    5.7551    0.0000 C   0  0
    6.5559    6.1323    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010211

> <Synonyms>
LMGP02010211

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010211

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26609

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
    8.9011    6.6023    0.0000 C   0  0
    8.3132    6.9391    0.0000 C   0  0
    7.7254    6.6023    0.0000 C   0  0
    7.1375    6.9391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010212

> <Synonyms>
LMGP02010212

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010212

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26610

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.4191    6.6833    0.0000 C   0  0
   19.8065    7.0359    0.0000 C   0  0
   19.1936    6.6833    0.0000 O   0  0
   18.5811    7.0359    0.0000 C   0  0
   18.5811    7.7442    0.0000 O   0  0
   20.0650    6.0706    0.0000 O   0  0
   17.9685    6.6833    0.0000 C   0  0
   21.0320    7.0371    0.0000 C   0  0
   21.6447    6.6833    0.0000 O   0  0
   23.1617    6.6685    0.0000 O   0  0
   23.7744    6.3147    0.0000 C   0  0
   24.3873    6.6685    0.0000 C   0  0
   25.0000    6.3147    0.0000 N   0  0
   22.5166    6.9311    0.0000 P   0  0
   22.2045    6.3901    0.0000 O   0  0
   22.5166    7.5763    0.0000 O   0  0
   19.4232    5.7085    0.0000 C   0  0
   19.4232    5.0000    0.0000 O   0  0
   18.8105    6.0624    0.0000 C   0  0
   18.1933    5.7085    0.0000 C   0  0
   17.5757    6.0624    0.0000 C   0  0
   16.9582    5.7085    0.0000 C   0  0
   16.3406    6.0624    0.0000 C   0  0
   15.7231    5.7085    0.0000 C   0  0
   15.1055    6.0624    0.0000 C   0  0
   14.4880    5.7085    0.0000 C   0  0
   13.8704    6.0624    0.0000 C   0  0
   13.2529    5.7085    0.0000 C   0  0
   12.6353    6.0624    0.0000 C   0  0
   12.0178    5.7085    0.0000 C   0  0
   11.4002    6.0624    0.0000 C   0  0
   10.7827    5.7085    0.0000 C   0  0
   10.1651    6.0624    0.0000 C   0  0
    9.5476    5.7085    0.0000 C   0  0
   17.3510    7.0371    0.0000 C   0  0
   16.7335    6.6833    0.0000 C   0  0
   16.1159    7.0371    0.0000 C   0  0
   15.4984    6.6833    0.0000 C   0  0
   14.8808    7.0371    0.0000 C   0  0
   14.2633    6.6833    0.0000 C   0  0
   13.6457    7.0371    0.0000 C   0  0
   13.0282    6.6833    0.0000 C   0  0
   12.4106    7.0371    0.0000 C   0  0
   11.7931    6.6833    0.0000 C   0  0
   11.1755    7.0371    0.0000 C   0  0
   10.5580    6.6833    0.0000 C   0  0
    9.9404    7.0371    0.0000 C   0  0
    9.3229    6.6833    0.0000 C   0  0
    8.7053    7.0371    0.0000 C   0  0
    8.0878    6.6833    0.0000 C   0  0
    7.4702    7.0371    0.0000 C   0  0
    6.8527    6.6833    0.0000 C   0  0
    6.2351    7.0371    0.0000 C   0  0
    5.6176    6.6833    0.0000 C   0  0
    5.0000    7.0371    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010213

> <Synonyms>
LMGP02010213

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010213

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26611

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010214

> <Synonyms>
LMGP02010214

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010214

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26612

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010215

> <Synonyms>
LMGP02010215

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010215

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26613

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
    7.7808    5.7310    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010216

> <Synonyms>
LMGP02010216

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010216

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC

> <MMDid>
26614

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
    7.7808    5.7310    0.0000 C   0  0
    7.1436    6.0962    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010217

> <Synonyms>
LMGP02010217

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010217

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26615

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.2732    6.7369    0.0000 C   0  0
   19.6410    7.1008    0.0000 C   0  0
   19.0086    6.7369    0.0000 O   0  0
   18.3766    7.1008    0.0000 C   0  0
   18.3766    7.8316    0.0000 O   0  0
   19.9078    6.1047    0.0000 O   0  0
   17.7445    6.7369    0.0000 C   0  0
   20.9055    7.1020    0.0000 C   0  0
   21.5378    6.7369    0.0000 O   0  0
   23.1031    6.7217    0.0000 O   0  0
   23.7354    6.3566    0.0000 C   0  0
   24.3677    6.7217    0.0000 C   0  0
   25.0000    6.3566    0.0000 N   0  0
   22.4375    6.9927    0.0000 P   0  0
   22.1154    6.4344    0.0000 O   0  0
   22.4375    7.6584    0.0000 O   0  0
   19.2455    5.7310    0.0000 C   0  0
   19.2455    5.0000    0.0000 O   0  0
   18.6133    6.0963    0.0000 C   0  0
   17.9764    5.7310    0.0000 C   0  0
   17.3392    6.0962    0.0000 C   0  0
   16.7020    5.7310    0.0000 C   0  0
   16.0647    6.0962    0.0000 C   0  0
   15.4275    5.7310    0.0000 C   0  0
   14.7903    6.0962    0.0000 C   0  0
   14.1531    5.7310    0.0000 C   0  0
   13.5158    6.0962    0.0000 C   0  0
   12.8786    5.7310    0.0000 C   0  0
   12.2414    6.0962    0.0000 C   0  0
   11.6042    5.7310    0.0000 C   0  0
   10.9669    6.0962    0.0000 C   0  0
   10.3297    5.7310    0.0000 C   0  0
    9.6925    6.0962    0.0000 C   0  0
    9.0552    5.7310    0.0000 C   0  0
    8.4180    6.0962    0.0000 C   0  0
    7.7808    5.7310    0.0000 C   0  0
    7.1436    6.0962    0.0000 C   0  0
    6.5063    5.7310    0.0000 C   0  0
   17.1073    7.1020    0.0000 C   0  0
   16.4701    6.7369    0.0000 C   0  0
   15.8329    7.1020    0.0000 C   0  0
   15.1956    6.7369    0.0000 C   0  0
   14.5584    7.1020    0.0000 C   0  0
   13.9212    6.7369    0.0000 C   0  0
   13.2840    7.1020    0.0000 C   0  0
   12.6467    6.7369    0.0000 C   0  0
   12.0095    7.1020    0.0000 C   0  0
   11.3723    6.7369    0.0000 C   0  0
   10.7350    7.1020    0.0000 C   0  0
   10.0978    6.7369    0.0000 C   0  0
    9.4606    7.1020    0.0000 C   0  0
    8.8234    6.7369    0.0000 C   0  0
    8.1861    7.1020    0.0000 C   0  0
    7.5489    6.7369    0.0000 C   0  0
    6.9117    7.1020    0.0000 C   0  0
    6.2745    6.7369    0.0000 C   0  0
    5.6372    7.1020    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010218

> <Synonyms>
LMGP02010218

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010218

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
26616

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   20.1176    6.7940    0.0000 C   0  0
   19.4646    7.1700    0.0000 C   0  0
   18.8115    6.7940    0.0000 O   0  0
   18.1586    7.1700    0.0000 C   0  0
   18.1586    7.9248    0.0000 O   0  0
   19.7402    6.1411    0.0000 O   0  0
   17.5057    6.7940    0.0000 C   0  0
   20.7708    7.1711    0.0000 C   0  0
   21.4239    6.7940    0.0000 O   0  0
   23.0407    6.7783    0.0000 O   0  0
   23.6938    6.4012    0.0000 C   0  0
   24.3469    6.7783    0.0000 C   0  0
   25.0000    6.4012    0.0000 N   0  0
   22.3531    7.0582    0.0000 P   0  0
   22.0205    6.4816    0.0000 O   0  0
   22.3531    7.7459    0.0000 O   0  0
   19.0561    5.7551    0.0000 C   0  0
   19.0561    5.0000    0.0000 O   0  0
   18.4031    6.1324    0.0000 C   0  0
   17.7453    5.7551    0.0000 C   0  0
   17.0871    6.1323    0.0000 C   0  0
   16.4289    5.7551    0.0000 C   0  0
   15.7707    6.1323    0.0000 C   0  0
   15.1125    5.7551    0.0000 C   0  0
   14.4543    6.1323    0.0000 C   0  0
   13.7961    5.7551    0.0000 C   0  0
   13.1379    6.1323    0.0000 C   0  0
   12.4797    5.7551    0.0000 C   0  0
   11.8215    6.1323    0.0000 C   0  0
   11.1633    5.7551    0.0000 C   0  0
   10.5051    6.1323    0.0000 C   0  0
    9.8469    5.7551    0.0000 C   0  0
   16.8476    7.1711    0.0000 C   0  0
   16.1894    6.7940    0.0000 C   0  0
   15.5312    7.1711    0.0000 C   0  0
   14.8730    6.7940    0.0000 C   0  0
   14.2148    7.1711    0.0000 C   0  0
   13.5566    6.7940    0.0000 C   0  0
   12.8984    7.1711    0.0000 C   0  0
   12.2402    6.7940    0.0000 C   0  0
   11.5820    7.1711    0.0000 C   0  0
   10.9238    6.7940    0.0000 C   0  0
   10.2656    7.1711    0.0000 C   0  0
    9.6074    6.7940    0.0000 C   0  0
    8.9492    7.1711    0.0000 C   0  0
    8.2910    6.7940    0.0000 C   0  0
    7.6328    7.1711    0.0000 C   0  0
    6.9746    6.7940    0.0000 C   0  0
    6.3164    7.1711    0.0000 C   0  0
    5.6582    6.7940    0.0000 C   0  0
    5.0000    7.1711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010219

> <Synonyms>
LMGP02010219

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010219

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26617

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
    9.0192    6.9978    0.0000 C   0  0
    8.4135    6.6508    0.0000 C   0  0
    7.8079    6.9978    0.0000 C   0  0
    7.2022    6.6508    0.0000 C   0  0
    6.5966    6.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010220

> <Synonyms>
LMGP02010220

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010220

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26618

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   14.2861    6.9518    0.0000 C   0  0
   13.5757    7.3607    0.0000 C   0  0
   12.8651    6.9518    0.0000 O   0  0
   12.1548    7.3607    0.0000 C   0  0
   12.1548    8.1819    0.0000 O   0  0
   13.8755    6.2414    0.0000 O   0  0
   11.4445    6.9518    0.0000 C   0  0
   14.9967    7.3620    0.0000 C   0  0
   15.7072    6.9518    0.0000 O   0  0
   17.4662    6.9347    0.0000 O   0  0
   18.1767    6.5244    0.0000 C   0  0
   18.8873    6.9347    0.0000 C   0  0
   19.5978    6.5244    0.0000 N   0  0
   16.7182    7.2392    0.0000 P   0  0
   16.3562    6.6119    0.0000 O   0  0
   16.7182    7.9873    0.0000 O   0  0
   13.1313    5.8215    0.0000 C   0  0
   13.1313    5.0000    0.0000 O   0  0
   12.4209    6.2319    0.0000 C   0  0
   11.7052    5.8215    0.0000 C   0  0
   10.9891    6.2318    0.0000 C   0  0
   10.2730    5.8215    0.0000 C   0  0
    9.5570    6.2318    0.0000 C   0  0
    8.8409    5.8215    0.0000 C   0  0
    8.1248    6.2318    0.0000 C   0  0
    7.4088    5.8215    0.0000 C   0  0
   10.7285    7.3620    0.0000 C   0  0
   10.0125    6.9518    0.0000 C   0  0
    9.2964    7.3620    0.0000 C   0  0
    8.5803    6.9518    0.0000 C   0  0
    7.8643    7.3620    0.0000 C   0  0
    7.1482    6.9518    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7161    6.9518    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010221

> <Synonyms>
LMGP02010221

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010221

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC

> <MMDid>
26619

> <Molecular_Formula>
C25H50NO8P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.327406

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   16.8890    6.9517    0.0000 C   0  0
   16.1787    7.3606    0.0000 C   0  0
   15.4681    6.9517    0.0000 O   0  0
   14.7578    7.3606    0.0000 C   0  0
   14.7578    8.1817    0.0000 O   0  0
   16.4784    6.2413    0.0000 O   0  0
   14.0476    6.9517    0.0000 C   0  0
   17.5996    7.3619    0.0000 C   0  0
   18.3100    6.9517    0.0000 O   0  0
   20.0688    6.9345    0.0000 O   0  0
   20.7793    6.5243    0.0000 C   0  0
   21.4898    6.9345    0.0000 C   0  0
   22.2003    6.5243    0.0000 N   0  0
   19.3209    7.2391    0.0000 P   0  0
   18.9590    6.6117    0.0000 O   0  0
   19.3209    7.9871    0.0000 O   0  0
   15.7342    5.8214    0.0000 C   0  0
   15.7342    5.0000    0.0000 O   0  0
   15.0239    6.2319    0.0000 C   0  0
   14.3082    5.8214    0.0000 C   0  0
   13.5922    6.2318    0.0000 C   0  0
   12.8762    5.8214    0.0000 C   0  0
   12.1602    6.2318    0.0000 C   0  0
   11.4442    5.8214    0.0000 C   0  0
   10.7282    6.2318    0.0000 C   0  0
   10.0121    5.8214    0.0000 C   0  0
    9.2961    6.2318    0.0000 C   0  0
    8.5801    5.8214    0.0000 C   0  0
    7.8641    6.2318    0.0000 C   0  0
    7.1481    5.8214    0.0000 C   0  0
    6.4320    6.2318    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   13.3317    7.3619    0.0000 C   0  0
   12.6157    6.9517    0.0000 C   0  0
   11.8996    7.3619    0.0000 C   0  0
   11.1836    6.9517    0.0000 C   0  0
   10.4676    7.3619    0.0000 C   0  0
    9.7516    6.9517    0.0000 C   0  0
    9.0356    7.3619    0.0000 C   0  0
    8.3195    6.9517    0.0000 C   0  0
    7.6035    7.3619    0.0000 C   0  0
    6.8875    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010222

> <Synonyms>
LMGP02010222

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010222

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26620

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   16.1731    6.9517    0.0000 C   0  0
   15.4627    7.3606    0.0000 C   0  0
   14.7522    6.9517    0.0000 O   0  0
   14.0419    7.3606    0.0000 C   0  0
   14.0419    8.1817    0.0000 O   0  0
   15.7624    6.2413    0.0000 O   0  0
   13.3316    6.9517    0.0000 C   0  0
   16.8836    7.3619    0.0000 C   0  0
   17.5941    6.9517    0.0000 O   0  0
   19.3529    6.9346    0.0000 O   0  0
   20.0634    6.5243    0.0000 C   0  0
   20.7739    6.9346    0.0000 C   0  0
   21.4844    6.5243    0.0000 N   0  0
   18.6050    7.2391    0.0000 P   0  0
   18.2431    6.6118    0.0000 O   0  0
   18.6050    7.9871    0.0000 O   0  0
   15.0183    5.8214    0.0000 C   0  0
   15.0183    5.0000    0.0000 O   0  0
   14.3079    6.2319    0.0000 C   0  0
   13.5923    5.8214    0.0000 C   0  0
   12.8763    6.2318    0.0000 C   0  0
   12.1602    5.8214    0.0000 C   0  0
   11.4442    6.2318    0.0000 C   0  0
   10.7282    5.8214    0.0000 C   0  0
   10.0122    6.2318    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5801    6.2318    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   12.6157    7.3619    0.0000 C   0  0
   11.8997    6.9517    0.0000 C   0  0
   11.1837    7.3619    0.0000 C   0  0
   10.4676    6.9517    0.0000 C   0  0
    9.7516    7.3619    0.0000 C   0  0
    9.0356    6.9517    0.0000 C   0  0
    8.3196    7.3619    0.0000 C   0  0
    7.6035    6.9517    0.0000 C   0  0
    6.8875    7.3619    0.0000 C   0  0
    6.1715    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010223

> <Synonyms>
LMGP02010223

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010223

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26621

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   18.3209    6.9516    0.0000 C   0  0
   17.6105    7.3605    0.0000 C   0  0
   16.9000    6.9516    0.0000 O   0  0
   16.1897    7.3605    0.0000 C   0  0
   16.1897    8.1817    0.0000 O   0  0
   17.9102    6.2413    0.0000 O   0  0
   15.4795    6.9516    0.0000 C   0  0
   19.0314    7.3618    0.0000 C   0  0
   19.7418    6.9516    0.0000 O   0  0
   21.5006    6.9345    0.0000 O   0  0
   22.2111    6.5243    0.0000 C   0  0
   22.9216    6.9345    0.0000 C   0  0
   23.6321    6.5243    0.0000 N   0  0
   20.7527    7.2390    0.0000 P   0  0
   20.3908    6.6117    0.0000 O   0  0
   20.7527    7.9871    0.0000 O   0  0
   17.1661    5.8214    0.0000 C   0  0
   17.1661    5.0000    0.0000 O   0  0
   16.4558    6.2318    0.0000 C   0  0
   15.7401    5.8214    0.0000 C   0  0
   15.0241    6.2317    0.0000 C   0  0
   14.3081    5.8214    0.0000 C   0  0
   13.5921    6.2317    0.0000 C   0  0
   12.8761    5.8214    0.0000 C   0  0
   12.1601    6.2317    0.0000 C   0  0
   11.4441    5.8214    0.0000 C   0  0
   10.7281    6.2317    0.0000 C   0  0
   10.0121    5.8214    0.0000 C   0  0
    9.2961    6.2317    0.0000 C   0  0
    8.5800    5.8214    0.0000 C   0  0
    7.8640    6.2317    0.0000 C   0  0
    7.1480    5.8214    0.0000 C   0  0
    6.4320    6.2317    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2317    0.0000 C   0  0
   14.7636    7.3618    0.0000 C   0  0
   14.0476    6.9516    0.0000 C   0  0
   13.3316    7.3618    0.0000 C   0  0
   12.6156    6.9516    0.0000 C   0  0
   11.8995    7.3618    0.0000 C   0  0
   11.1835    6.9516    0.0000 C   0  0
   10.4675    7.3618    0.0000 C   0  0
    9.7515    6.9516    0.0000 C   0  0
    9.0355    7.3618    0.0000 C   0  0
    8.3195    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010224

> <Synonyms>
LMGP02010224

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010224

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26622

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   15.0020    6.9517    0.0000 C   0  0
   14.2916    7.3607    0.0000 C   0  0
   13.5810    6.9517    0.0000 O   0  0
   12.8707    7.3607    0.0000 C   0  0
   12.8707    8.1819    0.0000 O   0  0
   14.5914    6.2414    0.0000 O   0  0
   12.1604    6.9517    0.0000 C   0  0
   15.7126    7.3620    0.0000 C   0  0
   16.4231    6.9517    0.0000 O   0  0
   18.1820    6.9346    0.0000 O   0  0
   18.8925    6.5244    0.0000 C   0  0
   19.6030    6.9346    0.0000 C   0  0
   20.3135    6.5244    0.0000 N   0  0
   17.4340    7.2392    0.0000 P   0  0
   17.0721    6.6118    0.0000 O   0  0
   17.4340    7.9872    0.0000 O   0  0
   13.8472    5.8215    0.0000 C   0  0
   13.8472    5.0000    0.0000 O   0  0
   13.1368    6.2319    0.0000 C   0  0
   12.4211    5.8215    0.0000 C   0  0
   11.7051    6.2318    0.0000 C   0  0
   10.9890    5.8215    0.0000 C   0  0
   10.2729    6.2318    0.0000 C   0  0
    9.5569    5.8215    0.0000 C   0  0
    8.8408    6.2318    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
   11.4445    7.3620    0.0000 C   0  0
   10.7284    6.9517    0.0000 C   0  0
   10.0124    7.3620    0.0000 C   0  0
    9.2963    6.9517    0.0000 C   0  0
    8.5803    7.3620    0.0000 C   0  0
    7.8642    6.9517    0.0000 C   0  0
    7.1482    7.3620    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7161    7.3620    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010225

> <Synonyms>
LMGP02010225

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010225

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26623

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.0368    6.9516    0.0000 C   0  0
   18.3264    7.3605    0.0000 C   0  0
   17.6159    6.9516    0.0000 O   0  0
   16.9057    7.3605    0.0000 C   0  0
   16.9057    8.1816    0.0000 O   0  0
   18.6262    6.2413    0.0000 O   0  0
   16.1954    6.9516    0.0000 C   0  0
   19.7473    7.3618    0.0000 C   0  0
   20.4577    6.9516    0.0000 O   0  0
   22.2165    6.9345    0.0000 O   0  0
   22.9270    6.5243    0.0000 C   0  0
   23.6375    6.9345    0.0000 C   0  0
   24.3479    6.5243    0.0000 N   0  0
   21.4686    7.2390    0.0000 P   0  0
   21.1067    6.6117    0.0000 O   0  0
   21.4686    7.9870    0.0000 O   0  0
   17.8820    5.8214    0.0000 C   0  0
   17.8820    5.0000    0.0000 O   0  0
   17.1717    6.2318    0.0000 C   0  0
   16.4561    5.8214    0.0000 C   0  0
   15.7401    6.2317    0.0000 C   0  0
   15.0241    5.8214    0.0000 C   0  0
   14.3081    6.2317    0.0000 C   0  0
   13.5921    5.8214    0.0000 C   0  0
   12.8761    6.2317    0.0000 C   0  0
   12.1600    5.8214    0.0000 C   0  0
   11.4440    6.2317    0.0000 C   0  0
   10.7280    5.8214    0.0000 C   0  0
   10.0120    6.2317    0.0000 C   0  0
    9.2960    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4795    7.3618    0.0000 C   0  0
   14.7635    6.9516    0.0000 C   0  0
   14.0475    7.3618    0.0000 C   0  0
   13.3315    6.9516    0.0000 C   0  0
   12.6155    7.3618    0.0000 C   0  0
   11.8995    6.9516    0.0000 C   0  0
   11.1835    7.3618    0.0000 C   0  0
   10.4675    6.9516    0.0000 C   0  0
    9.7515    7.3618    0.0000 C   0  0
    9.0355    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010226

> <Synonyms>
LMGP02010226

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010226

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26624

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   19.0368    6.9516    0.0000 C   0  0
   18.3265    7.3605    0.0000 C   0  0
   17.6160    6.9516    0.0000 O   0  0
   16.9057    7.3605    0.0000 C   0  0
   16.9057    8.1817    0.0000 O   0  0
   18.6262    6.2413    0.0000 O   0  0
   16.1955    6.9516    0.0000 C   0  0
   19.7474    7.3618    0.0000 C   0  0
   20.4578    6.9516    0.0000 O   0  0
   22.2166    6.9345    0.0000 O   0  0
   22.9271    6.5243    0.0000 C   0  0
   23.6376    6.9345    0.0000 C   0  0
   24.3480    6.5243    0.0000 N   0  0
   21.4687    7.2390    0.0000 P   0  0
   21.1068    6.6117    0.0000 O   0  0
   21.4687    7.9870    0.0000 O   0  0
   17.8821    5.8214    0.0000 C   0  0
   17.8821    5.0000    0.0000 O   0  0
   17.1717    6.2318    0.0000 C   0  0
   16.4561    5.8214    0.0000 C   0  0
   15.7401    6.2317    0.0000 C   0  0
   15.0241    5.8214    0.0000 C   0  0
   14.3081    6.2317    0.0000 C   0  0
   13.5921    5.8214    0.0000 C   0  0
   12.8761    6.2317    0.0000 C   0  0
   12.1601    5.8214    0.0000 C   0  0
   11.4441    6.2317    0.0000 C   0  0
   10.7281    5.8214    0.0000 C   0  0
   10.0121    6.2317    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4796    7.3618    0.0000 C   0  0
   14.7636    6.9516    0.0000 C   0  0
   14.0476    7.3618    0.0000 C   0  0
   13.3316    6.9516    0.0000 C   0  0
   12.6155    7.3618    0.0000 C   0  0
   11.8995    6.9516    0.0000 C   0  0
   11.1835    7.3618    0.0000 C   0  0
   10.4675    6.9516    0.0000 C   0  0
    9.7515    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010227

> <Synonyms>
LMGP02010227

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010227

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26625

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   18.3209    6.9516    0.0000 C   0  0
   17.6106    7.3606    0.0000 C   0  0
   16.9000    6.9516    0.0000 O   0  0
   16.1898    7.3606    0.0000 C   0  0
   16.1898    8.1817    0.0000 O   0  0
   17.9103    6.2413    0.0000 O   0  0
   15.4795    6.9516    0.0000 C   0  0
   19.0315    7.3618    0.0000 C   0  0
   19.7419    6.9516    0.0000 O   0  0
   21.5007    6.9345    0.0000 O   0  0
   22.2112    6.5243    0.0000 C   0  0
   22.9217    6.9345    0.0000 C   0  0
   23.6322    6.5243    0.0000 N   0  0
   20.7528    7.2390    0.0000 P   0  0
   20.3909    6.6117    0.0000 O   0  0
   20.7528    7.9871    0.0000 O   0  0
   17.1662    5.8214    0.0000 C   0  0
   17.1662    5.0000    0.0000 O   0  0
   16.4558    6.2318    0.0000 C   0  0
   15.7402    5.8214    0.0000 C   0  0
   15.0242    6.2317    0.0000 C   0  0
   14.3082    5.8214    0.0000 C   0  0
   13.5922    6.2317    0.0000 C   0  0
   12.8761    5.8214    0.0000 C   0  0
   12.1601    6.2317    0.0000 C   0  0
   11.4441    5.8214    0.0000 C   0  0
   10.7281    6.2317    0.0000 C   0  0
   10.0121    5.8214    0.0000 C   0  0
    9.2961    6.2317    0.0000 C   0  0
    8.5801    5.8214    0.0000 C   0  0
    7.8641    6.2317    0.0000 C   0  0
    7.1480    5.8214    0.0000 C   0  0
    6.4320    6.2317    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2317    0.0000 C   0  0
   14.7636    7.3618    0.0000 C   0  0
   14.0476    6.9516    0.0000 C   0  0
   13.3316    7.3618    0.0000 C   0  0
   12.6156    6.9516    0.0000 C   0  0
   11.8996    7.3618    0.0000 C   0  0
   11.1836    6.9516    0.0000 C   0  0
   10.4676    7.3618    0.0000 C   0  0
    9.7515    6.9516    0.0000 C   0  0
    9.0355    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010228

> <Synonyms>
LMGP02010228

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010228

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26626

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   17.6050    6.9516    0.0000 C   0  0
   16.8947    7.3606    0.0000 C   0  0
   16.1841    6.9516    0.0000 O   0  0
   15.4739    7.3606    0.0000 C   0  0
   15.4739    8.1817    0.0000 O   0  0
   17.1944    6.2413    0.0000 O   0  0
   14.7636    6.9516    0.0000 C   0  0
   18.3156    7.3619    0.0000 C   0  0
   19.0260    6.9516    0.0000 O   0  0
   20.7848    6.9345    0.0000 O   0  0
   21.4953    6.5243    0.0000 C   0  0
   22.2058    6.9345    0.0000 C   0  0
   22.9163    6.5243    0.0000 N   0  0
   20.0369    7.2390    0.0000 P   0  0
   19.6750    6.6117    0.0000 O   0  0
   20.0369    7.9871    0.0000 O   0  0
   16.4502    5.8214    0.0000 C   0  0
   16.4502    5.0000    0.0000 O   0  0
   15.7399    6.2318    0.0000 C   0  0
   15.0243    5.8214    0.0000 C   0  0
   14.3082    6.2318    0.0000 C   0  0
   13.5922    5.8214    0.0000 C   0  0
   12.8762    6.2318    0.0000 C   0  0
   12.1602    5.8214    0.0000 C   0  0
   11.4442    6.2318    0.0000 C   0  0
   10.7281    5.8214    0.0000 C   0  0
   10.0121    6.2318    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5801    6.2318    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   14.0477    7.3619    0.0000 C   0  0
   13.3317    6.9516    0.0000 C   0  0
   12.6156    7.3619    0.0000 C   0  0
   11.8996    6.9516    0.0000 C   0  0
   11.1836    7.3619    0.0000 C   0  0
   10.4676    6.9516    0.0000 C   0  0
    9.7516    7.3619    0.0000 C   0  0
    9.0356    6.9516    0.0000 C   0  0
    8.3195    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010229

> <Synonyms>
LMGP02010229

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010229

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26627

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   16.8891    6.9517    0.0000 C   0  0
   16.1787    7.3606    0.0000 C   0  0
   15.4682    6.9517    0.0000 O   0  0
   14.7579    7.3606    0.0000 C   0  0
   14.7579    8.1817    0.0000 O   0  0
   16.4785    6.2413    0.0000 O   0  0
   14.0477    6.9517    0.0000 C   0  0
   17.5996    7.3619    0.0000 C   0  0
   18.3101    6.9517    0.0000 O   0  0
   20.0689    6.9346    0.0000 O   0  0
   20.7794    6.5243    0.0000 C   0  0
   21.4899    6.9346    0.0000 C   0  0
   22.2004    6.5243    0.0000 N   0  0
   19.3210    7.2391    0.0000 P   0  0
   18.9591    6.6117    0.0000 O   0  0
   19.3210    7.9871    0.0000 O   0  0
   15.7343    5.8214    0.0000 C   0  0
   15.7343    5.0000    0.0000 O   0  0
   15.0239    6.2319    0.0000 C   0  0
   14.3083    5.8214    0.0000 C   0  0
   13.5923    6.2318    0.0000 C   0  0
   12.8763    5.8214    0.0000 C   0  0
   12.1602    6.2318    0.0000 C   0  0
   11.4442    5.8214    0.0000 C   0  0
   10.7282    6.2318    0.0000 C   0  0
   10.0122    5.8214    0.0000 C   0  0
    9.2961    6.2318    0.0000 C   0  0
    8.5801    5.8214    0.0000 C   0  0
    7.8641    6.2318    0.0000 C   0  0
    7.1481    5.8214    0.0000 C   0  0
    6.4320    6.2318    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   13.3317    7.3619    0.0000 C   0  0
   12.6157    6.9517    0.0000 C   0  0
   11.8997    7.3619    0.0000 C   0  0
   11.1837    6.9517    0.0000 C   0  0
   10.4676    7.3619    0.0000 C   0  0
    9.7516    6.9517    0.0000 C   0  0
    9.0356    7.3619    0.0000 C   0  0
    8.3196    6.9517    0.0000 C   0  0
    7.6035    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010230

> <Synonyms>
LMGP02010230

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010230

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26628

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   16.1731    6.9517    0.0000 C   0  0
   15.4628    7.3606    0.0000 C   0  0
   14.7522    6.9517    0.0000 O   0  0
   14.0420    7.3606    0.0000 C   0  0
   14.0420    8.1818    0.0000 O   0  0
   15.7625    6.2413    0.0000 O   0  0
   13.3317    6.9517    0.0000 C   0  0
   16.8837    7.3619    0.0000 C   0  0
   17.5942    6.9517    0.0000 O   0  0
   19.3530    6.9346    0.0000 O   0  0
   20.0635    6.5243    0.0000 C   0  0
   20.7740    6.9346    0.0000 C   0  0
   21.4845    6.5243    0.0000 N   0  0
   18.6050    7.2391    0.0000 P   0  0
   18.2432    6.6118    0.0000 O   0  0
   18.6050    7.9871    0.0000 O   0  0
   15.0183    5.8214    0.0000 C   0  0
   15.0183    5.0000    0.0000 O   0  0
   14.3080    6.2319    0.0000 C   0  0
   13.5923    5.8214    0.0000 C   0  0
   12.8763    6.2318    0.0000 C   0  0
   12.1603    5.8214    0.0000 C   0  0
   11.4443    6.2318    0.0000 C   0  0
   10.7282    5.8214    0.0000 C   0  0
   10.0122    6.2318    0.0000 C   0  0
    9.2962    5.8214    0.0000 C   0  0
    8.5801    6.2318    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4321    5.8214    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   12.6158    7.3619    0.0000 C   0  0
   11.8997    6.9517    0.0000 C   0  0
   11.1837    7.3619    0.0000 C   0  0
   10.4677    6.9517    0.0000 C   0  0
    9.7516    7.3619    0.0000 C   0  0
    9.0356    6.9517    0.0000 C   0  0
    8.3196    7.3619    0.0000 C   0  0
    7.6036    6.9517    0.0000 C   0  0
    6.8875    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010231

> <Synonyms>
LMGP02010231

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010231

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26629

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.4572    6.9517    0.0000 C   0  0
   14.7468    7.3606    0.0000 C   0  0
   14.0363    6.9517    0.0000 O   0  0
   13.3260    7.3606    0.0000 C   0  0
   13.3260    8.1818    0.0000 O   0  0
   15.0466    6.2413    0.0000 O   0  0
   12.6157    6.9517    0.0000 C   0  0
   16.1678    7.3619    0.0000 C   0  0
   16.8782    6.9517    0.0000 O   0  0
   18.6371    6.9346    0.0000 O   0  0
   19.3475    6.5244    0.0000 C   0  0
   20.0581    6.9346    0.0000 C   0  0
   20.7686    6.5244    0.0000 N   0  0
   17.8891    7.2391    0.0000 P   0  0
   17.5272    6.6118    0.0000 O   0  0
   17.8891    7.9872    0.0000 O   0  0
   14.3024    5.8215    0.0000 C   0  0
   14.3024    5.0000    0.0000 O   0  0
   13.5920    6.2319    0.0000 C   0  0
   12.8764    5.8215    0.0000 C   0  0
   12.1603    6.2318    0.0000 C   0  0
   11.4443    5.8215    0.0000 C   0  0
   10.7283    6.2318    0.0000 C   0  0
   10.0122    5.8215    0.0000 C   0  0
    9.2962    6.2318    0.0000 C   0  0
    8.5802    5.8215    0.0000 C   0  0
    7.8641    6.2318    0.0000 C   0  0
    7.1481    5.8215    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7160    5.8215    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   11.8998    7.3619    0.0000 C   0  0
   11.1838    6.9517    0.0000 C   0  0
   10.4677    7.3619    0.0000 C   0  0
    9.7517    6.9517    0.0000 C   0  0
    9.0357    7.3619    0.0000 C   0  0
    8.3196    6.9517    0.0000 C   0  0
    7.6036    7.3619    0.0000 C   0  0
    6.8875    6.9517    0.0000 C   0  0
    6.1715    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010232

> <Synonyms>
LMGP02010232

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010232

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26630

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   15.0019    6.9517    0.0000 C   0  0
   14.2915    7.3607    0.0000 C   0  0
   13.5809    6.9517    0.0000 O   0  0
   12.8707    7.3607    0.0000 C   0  0
   12.8707    8.1818    0.0000 O   0  0
   14.5913    6.2413    0.0000 O   0  0
   12.1604    6.9517    0.0000 C   0  0
   15.7125    7.3620    0.0000 C   0  0
   16.4230    6.9517    0.0000 O   0  0
   18.1819    6.9346    0.0000 O   0  0
   18.8923    6.5244    0.0000 C   0  0
   19.6029    6.9346    0.0000 C   0  0
   20.3134    6.5244    0.0000 N   0  0
   17.4339    7.2391    0.0000 P   0  0
   17.0720    6.6118    0.0000 O   0  0
   17.4339    7.9872    0.0000 O   0  0
   13.8471    5.8215    0.0000 C   0  0
   13.8471    5.0000    0.0000 O   0  0
   13.1367    6.2319    0.0000 C   0  0
   12.4210    5.8215    0.0000 C   0  0
   11.7050    6.2318    0.0000 C   0  0
   10.9889    5.8215    0.0000 C   0  0
   10.2729    6.2318    0.0000 C   0  0
    9.5569    5.8215    0.0000 C   0  0
    8.8408    6.2318    0.0000 C   0  0
    8.1248    5.8215    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
    6.6927    5.8215    0.0000 C   0  0
   11.4444    7.3620    0.0000 C   0  0
   10.7284    6.9517    0.0000 C   0  0
   10.0123    7.3620    0.0000 C   0  0
    9.2963    6.9517    0.0000 C   0  0
    8.5802    7.3620    0.0000 C   0  0
    7.8642    6.9517    0.0000 C   0  0
    7.1481    7.3620    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3620    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010233

> <Synonyms>
LMGP02010233

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010233

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC

> <MMDid>
26631

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.6049    6.9516    0.0000 C   0  0
   16.8945    7.3605    0.0000 C   0  0
   16.1840    6.9516    0.0000 O   0  0
   15.4737    7.3605    0.0000 C   0  0
   15.4737    8.1817    0.0000 O   0  0
   17.1943    6.2413    0.0000 O   0  0
   14.7635    6.9516    0.0000 C   0  0
   18.3154    7.3618    0.0000 C   0  0
   19.0258    6.9516    0.0000 O   0  0
   20.7846    6.9345    0.0000 O   0  0
   21.4951    6.5243    0.0000 C   0  0
   22.2056    6.9345    0.0000 C   0  0
   22.9161    6.5243    0.0000 N   0  0
   20.0367    7.2390    0.0000 P   0  0
   19.6748    6.6117    0.0000 O   0  0
   20.0367    7.9871    0.0000 O   0  0
   16.4501    5.8214    0.0000 C   0  0
   16.4501    5.0000    0.0000 O   0  0
   15.7398    6.2318    0.0000 C   0  0
   15.0241    5.8214    0.0000 C   0  0
   14.3081    6.2317    0.0000 C   0  0
   13.5921    5.8214    0.0000 C   0  0
   12.8761    6.2317    0.0000 C   0  0
   12.1601    5.8214    0.0000 C   0  0
   11.4441    6.2317    0.0000 C   0  0
   10.7281    5.8214    0.0000 C   0  0
   10.0121    6.2317    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5801    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   14.0476    7.3618    0.0000 C   0  0
   13.3316    6.9516    0.0000 C   0  0
   12.6156    7.3618    0.0000 C   0  0
   11.8996    6.9516    0.0000 C   0  0
   11.1835    7.3618    0.0000 C   0  0
   10.4675    6.9516    0.0000 C   0  0
    9.7515    7.3618    0.0000 C   0  0
    9.0355    6.9516    0.0000 C   0  0
    8.3195    7.3618    0.0000 C   0  0
    7.6035    6.9516    0.0000 C   0  0
    6.8875    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010234

> <Synonyms>
LMGP02010234

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010234

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26632

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.4338    6.9517    0.0000 C   0  0
   15.7235    7.3606    0.0000 C   0  0
   15.0129    6.9517    0.0000 O   0  0
   14.3026    7.3606    0.0000 C   0  0
   14.3026    8.1818    0.0000 O   0  0
   16.0232    6.2413    0.0000 O   0  0
   13.5924    6.9517    0.0000 C   0  0
   17.1444    7.3619    0.0000 C   0  0
   17.8549    6.9517    0.0000 O   0  0
   19.6137    6.9346    0.0000 O   0  0
   20.3242    6.5244    0.0000 C   0  0
   21.0348    6.9346    0.0000 C   0  0
   21.7452    6.5244    0.0000 N   0  0
   18.8658    7.2391    0.0000 P   0  0
   18.5039    6.6118    0.0000 O   0  0
   18.8658    7.9872    0.0000 O   0  0
   15.2790    5.8215    0.0000 C   0  0
   15.2790    5.0000    0.0000 O   0  0
   14.5687    6.2319    0.0000 C   0  0
   13.8530    5.8215    0.0000 C   0  0
   13.1370    6.2318    0.0000 C   0  0
   12.4209    5.8215    0.0000 C   0  0
   11.7049    6.2318    0.0000 C   0  0
   10.9889    5.8215    0.0000 C   0  0
   10.2728    6.2318    0.0000 C   0  0
    9.5568    5.8215    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
    8.1247    5.8215    0.0000 C   0  0
   12.8764    7.3619    0.0000 C   0  0
   12.1604    6.9517    0.0000 C   0  0
   11.4443    7.3619    0.0000 C   0  0
   10.7283    6.9517    0.0000 C   0  0
   10.0123    7.3619    0.0000 C   0  0
    9.2962    6.9517    0.0000 C   0  0
    8.5802    7.3619    0.0000 C   0  0
    7.8642    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010235

> <Synonyms>
LMGP02010235

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010235

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC

> <MMDid>
26633

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010236

> <Synonyms>
LMGP02010236

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010236

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26634

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.8882    6.8784    0.0000 C   0  0
   19.2045    7.2719    0.0000 C   0  0
   18.5206    6.8784    0.0000 O   0  0
   17.8371    7.2719    0.0000 C   0  0
   17.8371    8.0622    0.0000 O   0  0
   19.4930    6.1947    0.0000 O   0  0
   17.1535    6.8784    0.0000 C   0  0
   20.5721    7.2732    0.0000 C   0  0
   21.2558    6.8784    0.0000 O   0  0
   22.9486    6.8619    0.0000 O   0  0
   23.6324    6.4671    0.0000 C   0  0
   24.3162    6.8619    0.0000 C   0  0
   25.0000    6.4671    0.0000 N   0  0
   22.2287    7.1550    0.0000 P   0  0
   21.8804    6.5512    0.0000 O   0  0
   22.2287    7.8749    0.0000 O   0  0
   18.7768    5.7906    0.0000 C   0  0
   18.7768    5.0000    0.0000 O   0  0
   18.0931    6.1856    0.0000 C   0  0
   17.4043    5.7906    0.0000 C   0  0
   16.7152    6.1855    0.0000 C   0  0
   16.0261    5.7906    0.0000 C   0  0
   15.3370    6.1855    0.0000 C   0  0
   14.6478    5.7906    0.0000 C   0  0
   13.9587    6.1855    0.0000 C   0  0
   13.2696    5.7906    0.0000 C   0  0
   12.5804    6.1855    0.0000 C   0  0
   11.8913    5.7906    0.0000 C   0  0
   11.2022    6.1855    0.0000 C   0  0
   10.5130    5.7906    0.0000 C   0  0
    9.8239    6.1855    0.0000 C   0  0
    9.1348    5.7906    0.0000 C   0  0
    8.4457    6.1855    0.0000 C   0  0
    7.7565    5.7906    0.0000 C   0  0
    7.0674    6.1855    0.0000 C   0  0
    6.3783    5.7906    0.0000 C   0  0
    5.6891    6.1855    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   16.4644    7.2732    0.0000 C   0  0
   15.7753    6.8784    0.0000 C   0  0
   15.0862    7.2732    0.0000 C   0  0
   14.3971    6.8784    0.0000 C   0  0
   13.7079    7.2732    0.0000 C   0  0
   13.0188    6.8784    0.0000 C   0  0
   12.3297    7.2732    0.0000 C   0  0
   11.6405    6.8784    0.0000 C   0  0
   10.9514    7.2732    0.0000 C   0  0
   10.2623    6.8784    0.0000 C   0  0
    9.5731    7.2732    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010237

> <Synonyms>
LMGP02010237

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010237

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26635

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010238

> <Synonyms>
LMGP02010238

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010238

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26636

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   17.6049    6.9516    0.0000 C   0  0
   16.8946    7.3606    0.0000 C   0  0
   16.1840    6.9516    0.0000 O   0  0
   15.4738    7.3606    0.0000 C   0  0
   15.4738    8.1817    0.0000 O   0  0
   17.1943    6.2413    0.0000 O   0  0
   14.7635    6.9516    0.0000 C   0  0
   18.3155    7.3619    0.0000 C   0  0
   19.0259    6.9516    0.0000 O   0  0
   20.7847    6.9345    0.0000 O   0  0
   21.4952    6.5243    0.0000 C   0  0
   22.2057    6.9345    0.0000 C   0  0
   22.9162    6.5243    0.0000 N   0  0
   20.0368    7.2390    0.0000 P   0  0
   19.6749    6.6117    0.0000 O   0  0
   20.0368    7.9871    0.0000 O   0  0
   16.4502    5.8214    0.0000 C   0  0
   16.4502    5.0000    0.0000 O   0  0
   15.7398    6.2318    0.0000 C   0  0
   15.0242    5.8214    0.0000 C   0  0
   14.3082    6.2317    0.0000 C   0  0
   13.5922    5.8214    0.0000 C   0  0
   12.8762    6.2317    0.0000 C   0  0
   12.1601    5.8214    0.0000 C   0  0
   11.4441    6.2317    0.0000 C   0  0
   10.7281    5.8214    0.0000 C   0  0
   10.0121    6.2317    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5801    6.2317    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   14.0476    7.3619    0.0000 C   0  0
   13.3316    6.9516    0.0000 C   0  0
   12.6156    7.3619    0.0000 C   0  0
   11.8996    6.9516    0.0000 C   0  0
   11.1836    7.3619    0.0000 C   0  0
   10.4676    6.9516    0.0000 C   0  0
    9.7515    7.3619    0.0000 C   0  0
    9.0355    6.9516    0.0000 C   0  0
    8.3195    7.3619    0.0000 C   0  0
    7.6035    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010239

> <Synonyms>
LMGP02010239

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010239

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26637

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.3208    6.9516    0.0000 C   0  0
   17.6105    7.3605    0.0000 C   0  0
   16.8999    6.9516    0.0000 O   0  0
   16.1897    7.3605    0.0000 C   0  0
   16.1897    8.1817    0.0000 O   0  0
   17.9102    6.2413    0.0000 O   0  0
   15.4794    6.9516    0.0000 C   0  0
   19.0313    7.3618    0.0000 C   0  0
   19.7418    6.9516    0.0000 O   0  0
   21.5006    6.9345    0.0000 O   0  0
   22.2110    6.5243    0.0000 C   0  0
   22.9215    6.9345    0.0000 C   0  0
   23.6320    6.5243    0.0000 N   0  0
   20.7526    7.2390    0.0000 P   0  0
   20.3907    6.6117    0.0000 O   0  0
   20.7526    7.9870    0.0000 O   0  0
   17.1660    5.8214    0.0000 C   0  0
   17.1660    5.0000    0.0000 O   0  0
   16.4557    6.2318    0.0000 C   0  0
   15.7401    5.8214    0.0000 C   0  0
   15.0241    6.2317    0.0000 C   0  0
   14.3081    5.8214    0.0000 C   0  0
   13.5921    6.2317    0.0000 C   0  0
   12.8761    5.8214    0.0000 C   0  0
   12.1601    6.2317    0.0000 C   0  0
   11.4441    5.8214    0.0000 C   0  0
   10.7280    6.2317    0.0000 C   0  0
   10.0120    5.8214    0.0000 C   0  0
    9.2960    6.2317    0.0000 C   0  0
    8.5800    5.8214    0.0000 C   0  0
    7.8640    6.2317    0.0000 C   0  0
    7.1480    5.8214    0.0000 C   0  0
    6.4320    6.2317    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2317    0.0000 C   0  0
   14.7635    7.3618    0.0000 C   0  0
   14.0475    6.9516    0.0000 C   0  0
   13.3315    7.3618    0.0000 C   0  0
   12.6155    6.9516    0.0000 C   0  0
   11.8995    7.3618    0.0000 C   0  0
   11.1835    6.9516    0.0000 C   0  0
   10.4675    7.3618    0.0000 C   0  0
    9.7515    6.9516    0.0000 C   0  0
    9.0355    7.3618    0.0000 C   0  0
    8.3195    6.9516    0.0000 C   0  0
    7.6035    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010240

> <Synonyms>
LMGP02010240

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010240

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26638

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   17.6051    6.9517    0.0000 C   0  0
   16.8947    7.3606    0.0000 C   0  0
   16.1842    6.9517    0.0000 O   0  0
   15.4739    7.3606    0.0000 C   0  0
   15.4739    8.1817    0.0000 O   0  0
   17.1945    6.2413    0.0000 O   0  0
   14.7637    6.9517    0.0000 C   0  0
   18.3156    7.3619    0.0000 C   0  0
   19.0261    6.9517    0.0000 O   0  0
   20.7849    6.9346    0.0000 O   0  0
   21.4954    6.5243    0.0000 C   0  0
   22.2059    6.9346    0.0000 C   0  0
   22.9164    6.5243    0.0000 N   0  0
   20.0370    7.2391    0.0000 P   0  0
   19.6751    6.6117    0.0000 O   0  0
   20.0370    7.9871    0.0000 O   0  0
   16.4503    5.8214    0.0000 C   0  0
   16.4503    5.0000    0.0000 O   0  0
   15.7399    6.2319    0.0000 C   0  0
   15.0243    5.8214    0.0000 C   0  0
   14.3083    6.2318    0.0000 C   0  0
   13.5923    5.8214    0.0000 C   0  0
   12.8762    6.2318    0.0000 C   0  0
   12.1602    5.8214    0.0000 C   0  0
   11.4442    6.2318    0.0000 C   0  0
   10.7282    5.8214    0.0000 C   0  0
   10.0122    6.2318    0.0000 C   0  0
    9.2961    5.8214    0.0000 C   0  0
    8.5801    6.2318    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   14.0477    7.3619    0.0000 C   0  0
   13.3317    6.9517    0.0000 C   0  0
   12.6157    7.3619    0.0000 C   0  0
   11.8997    6.9517    0.0000 C   0  0
   11.1836    7.3619    0.0000 C   0  0
   10.4676    6.9517    0.0000 C   0  0
    9.7516    7.3619    0.0000 C   0  0
    9.0356    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010241

> <Synonyms>
LMGP02010241

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010241

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26639

> <Molecular_Formula>
C32H64NO8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.436956

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.8889    6.9516    0.0000 C   0  0
   16.1786    7.3606    0.0000 C   0  0
   15.4680    6.9516    0.0000 O   0  0
   14.7578    7.3606    0.0000 C   0  0
   14.7578    8.1817    0.0000 O   0  0
   16.4783    6.2413    0.0000 O   0  0
   14.0475    6.9516    0.0000 C   0  0
   17.5995    7.3619    0.0000 C   0  0
   18.3099    6.9516    0.0000 O   0  0
   20.0687    6.9345    0.0000 O   0  0
   20.7792    6.5243    0.0000 C   0  0
   21.4897    6.9345    0.0000 C   0  0
   22.2002    6.5243    0.0000 N   0  0
   19.3208    7.2390    0.0000 P   0  0
   18.9589    6.6117    0.0000 O   0  0
   19.3208    7.9871    0.0000 O   0  0
   15.7342    5.8214    0.0000 C   0  0
   15.7342    5.0000    0.0000 O   0  0
   15.0238    6.2318    0.0000 C   0  0
   14.3082    5.8214    0.0000 C   0  0
   13.5922    6.2317    0.0000 C   0  0
   12.8762    5.8214    0.0000 C   0  0
   12.1602    6.2317    0.0000 C   0  0
   11.4441    5.8214    0.0000 C   0  0
   10.7281    6.2317    0.0000 C   0  0
   10.0121    5.8214    0.0000 C   0  0
    9.2961    6.2317    0.0000 C   0  0
    8.5801    5.8214    0.0000 C   0  0
    7.8641    6.2317    0.0000 C   0  0
    7.1480    5.8214    0.0000 C   0  0
    6.4320    6.2317    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2317    0.0000 C   0  0
   13.3316    7.3619    0.0000 C   0  0
   12.6156    6.9516    0.0000 C   0  0
   11.8996    7.3619    0.0000 C   0  0
   11.1836    6.9516    0.0000 C   0  0
   10.4676    7.3619    0.0000 C   0  0
    9.7516    6.9516    0.0000 C   0  0
    9.0355    7.3619    0.0000 C   0  0
    8.3195    6.9516    0.0000 C   0  0
    7.6035    7.3619    0.0000 C   0  0
    6.8875    6.9516    0.0000 C   0  0
    6.1715    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010242

> <Synonyms>
LMGP02010242

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010242

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26640

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.7177    6.9517    0.0000 C   0  0  1  0  0  0
   15.0073    7.3606    0.0000 C   0  0
   14.2968    6.9517    0.0000 O   0  0
   13.5865    7.3606    0.0000 C   0  0
   13.5865    8.1818    0.0000 O   0  0
   15.3071    6.2413    0.0000 O   0  0
   12.8762    6.9517    0.0000 C   0  0
   16.4283    7.3619    0.0000 C   0  0
   17.1387    6.9517    0.0000 O   0  0
   18.8976    6.9346    0.0000 O   0  0
   19.6080    6.5244    0.0000 C   0  0
   20.3186    6.9346    0.0000 C   0  0
   21.0291    6.5244    0.0000 N   0  0
   18.1496    7.2391    0.0000 P   0  0
   17.7877    6.6118    0.0000 O   0  0
   18.1496    7.9871    0.0000 O   0  0
   14.5629    5.8214    0.0000 C   0  0
   14.5629    5.0000    0.0000 O   0  0
   13.8525    6.2319    0.0000 C   0  0
   13.1369    5.8214    0.0000 C   0  0
   12.4209    6.2318    0.0000 C   0  0
   11.7048    5.8214    0.0000 C   0  0
   10.9888    6.2318    0.0000 C   0  0
   10.2728    5.8214    0.0000 C   0  0
    9.5567    6.2318    0.0000 C   0  0
    8.8407    5.8214    0.0000 C   0  0
    8.1247    6.2318    0.0000 C   0  0
    7.4086    5.8214    0.0000 C   0  0
    6.6926    6.2318    0.0000 C   0  0
    5.9766    5.8214    0.0000 C   0  0
   12.1603    7.3619    0.0000 C   0  0
   11.4443    6.9517    0.0000 C   0  0
   10.7282    7.3619    0.0000 C   0  0
   10.0122    6.9517    0.0000 C   0  0
    9.2962    7.3619    0.0000 C   0  0
    8.5802    6.9517    0.0000 C   0  0
    7.8641    7.3619    0.0000 C   0  0
    7.1481    6.9517    0.0000 C   0  0
    6.4321    7.3619    0.0000 C   0  0
    5.7160    6.9517    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010243

> <Synonyms>
LMGP02010243

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010243

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC

> <MMDid>
26641

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.7178    6.9517    0.0000 C   0  0
   15.0074    7.3606    0.0000 C   0  0
   14.2968    6.9517    0.0000 O   0  0
   13.5866    7.3606    0.0000 C   0  0
   13.5866    8.1818    0.0000 O   0  0
   15.3072    6.2413    0.0000 O   0  0
   12.8763    6.9517    0.0000 C   0  0
   16.4283    7.3619    0.0000 C   0  0
   17.1388    6.9517    0.0000 O   0  0
   18.8977    6.9346    0.0000 O   0  0
   19.6081    6.5244    0.0000 C   0  0
   20.3187    6.9346    0.0000 C   0  0
   21.0292    6.5244    0.0000 N   0  0
   18.1497    7.2391    0.0000 P   0  0
   17.7878    6.6118    0.0000 O   0  0
   18.1497    7.9872    0.0000 O   0  0
   14.5630    5.8215    0.0000 C   0  0
   14.5630    5.0000    0.0000 O   0  0
   13.8526    6.2319    0.0000 C   0  0
   13.1370    5.8215    0.0000 C   0  0
   12.4209    6.2318    0.0000 C   0  0
   11.7049    5.8215    0.0000 C   0  0
   10.9889    6.2318    0.0000 C   0  0
   10.2728    5.8215    0.0000 C   0  0
    9.5568    6.2318    0.0000 C   0  0
    8.8407    5.8215    0.0000 C   0  0
    8.1247    6.2318    0.0000 C   0  0
    7.4087    5.8215    0.0000 C   0  0
    6.6926    6.2318    0.0000 C   0  0
   12.1604    7.3619    0.0000 C   0  0
   11.4443    6.9517    0.0000 C   0  0
   10.7283    7.3619    0.0000 C   0  0
   10.0123    6.9517    0.0000 C   0  0
    9.2962    7.3619    0.0000 C   0  0
    8.5802    6.9517    0.0000 C   0  0
    7.8641    7.3619    0.0000 C   0  0
    7.1481    6.9517    0.0000 C   0  0
    6.4321    7.3619    0.0000 C   0  0
    5.7160    6.9517    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010244

> <Synonyms>
LMGP02010244

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010244

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

> <MMDid>
26642

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   15.7179    6.9517    0.0000 C   0  0
   15.0075    7.3607    0.0000 C   0  0
   14.2969    6.9517    0.0000 O   0  0
   13.5866    7.3607    0.0000 C   0  0
   13.5866    8.1818    0.0000 O   0  0
   15.3072    6.2413    0.0000 O   0  0
   12.8764    6.9517    0.0000 C   0  0
   16.4284    7.3619    0.0000 C   0  0
   17.1389    6.9517    0.0000 O   0  0
   18.8978    6.9346    0.0000 O   0  0
   19.6083    6.5244    0.0000 C   0  0
   20.3188    6.9346    0.0000 C   0  0
   21.0293    6.5244    0.0000 N   0  0
   18.1498    7.2391    0.0000 P   0  0
   17.7879    6.6118    0.0000 O   0  0
   18.1498    7.9872    0.0000 O   0  0
   14.5631    5.8215    0.0000 C   0  0
   14.5631    5.0000    0.0000 O   0  0
   13.8527    6.2319    0.0000 C   0  0
   13.1370    5.8215    0.0000 C   0  0
   12.4210    6.2318    0.0000 C   0  0
   11.7049    5.8215    0.0000 C   0  0
   10.9889    6.2318    0.0000 C   0  0
   10.2729    5.8215    0.0000 C   0  0
    9.5568    6.2318    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1247    6.2318    0.0000 C   0  0
    7.4087    5.8215    0.0000 C   0  0
   12.1604    7.3619    0.0000 C   0  0
   11.4444    6.9517    0.0000 C   0  0
   10.7283    7.3619    0.0000 C   0  0
   10.0123    6.9517    0.0000 C   0  0
    9.2963    7.3619    0.0000 C   0  0
    8.5802    6.9517    0.0000 C   0  0
    7.8642    7.3619    0.0000 C   0  0
    7.1481    6.9517    0.0000 C   0  0
    6.4321    7.3619    0.0000 C   0  0
    5.7160    6.9517    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010245

> <Synonyms>
LMGP02010245

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010245

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC

> <MMDid>
26643

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   15.7180    6.9517    0.0000 C   0  0
   15.0076    7.3607    0.0000 C   0  0
   14.2970    6.9517    0.0000 O   0  0
   13.5867    7.3607    0.0000 C   0  0
   13.5867    8.1818    0.0000 O   0  0
   15.3073    6.2414    0.0000 O   0  0
   12.8764    6.9517    0.0000 C   0  0
   16.4285    7.3620    0.0000 C   0  0
   17.1390    6.9517    0.0000 O   0  0
   18.8979    6.9346    0.0000 O   0  0
   19.6084    6.5244    0.0000 C   0  0
   20.3190    6.9346    0.0000 C   0  0
   21.0295    6.5244    0.0000 N   0  0
   18.1499    7.2391    0.0000 P   0  0
   17.7880    6.6118    0.0000 O   0  0
   18.1499    7.9872    0.0000 O   0  0
   14.5631    5.8215    0.0000 C   0  0
   14.5631    5.0000    0.0000 O   0  0
   13.8528    6.2319    0.0000 C   0  0
   13.1371    5.8215    0.0000 C   0  0
   12.4211    6.2318    0.0000 C   0  0
   11.7050    5.8215    0.0000 C   0  0
   10.9890    6.2318    0.0000 C   0  0
   10.2729    5.8215    0.0000 C   0  0
    9.5569    6.2318    0.0000 C   0  0
    8.8408    5.8215    0.0000 C   0  0
    8.1248    6.2318    0.0000 C   0  0
   12.1605    7.3620    0.0000 C   0  0
   11.4444    6.9517    0.0000 C   0  0
   10.7284    7.3620    0.0000 C   0  0
   10.0123    6.9517    0.0000 C   0  0
    9.2963    7.3620    0.0000 C   0  0
    8.5802    6.9517    0.0000 C   0  0
    7.8642    7.3620    0.0000 C   0  0
    7.1481    6.9517    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7160    6.9517    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010246

> <Synonyms>
LMGP02010246

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010246

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26644

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010247

> <Synonyms>
LMGP02010247

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010247

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26645

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   19.0367    6.9516    0.0000 C   0  0
   18.3264    7.3605    0.0000 C   0  0
   17.6158    6.9516    0.0000 O   0  0
   16.9056    7.3605    0.0000 C   0  0
   16.9056    8.1816    0.0000 O   0  0
   18.6261    6.2413    0.0000 O   0  0
   16.1954    6.9516    0.0000 C   0  0
   19.7472    7.3618    0.0000 C   0  0
   20.4577    6.9516    0.0000 O   0  0
   22.2164    6.9345    0.0000 O   0  0
   22.9269    6.5243    0.0000 C   0  0
   23.6374    6.9345    0.0000 C   0  0
   24.3478    6.5243    0.0000 N   0  0
   21.4685    7.2390    0.0000 P   0  0
   21.1066    6.6117    0.0000 O   0  0
   21.4685    7.9870    0.0000 O   0  0
   17.8820    5.8214    0.0000 C   0  0
   17.8820    5.0000    0.0000 O   0  0
   17.1716    6.2318    0.0000 C   0  0
   16.4560    5.8214    0.0000 C   0  0
   15.7400    6.2317    0.0000 C   0  0
   15.0240    5.8214    0.0000 C   0  0
   14.3080    6.2317    0.0000 C   0  0
   13.5920    5.8214    0.0000 C   0  0
   12.8760    6.2317    0.0000 C   0  0
   12.1600    5.8214    0.0000 C   0  0
   11.4440    6.2317    0.0000 C   0  0
   10.7280    5.8214    0.0000 C   0  0
   10.0120    6.2317    0.0000 C   0  0
    9.2960    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4795    7.3618    0.0000 C   0  0
   14.7635    6.9516    0.0000 C   0  0
   14.0475    7.3618    0.0000 C   0  0
   13.3315    6.9516    0.0000 C   0  0
   12.6155    7.3618    0.0000 C   0  0
   11.8995    6.9516    0.0000 C   0  0
   11.1835    7.3618    0.0000 C   0  0
   10.4675    6.9516    0.0000 C   0  0
    9.7515    7.3618    0.0000 C   0  0
    9.0355    6.9516    0.0000 C   0  0
    8.3195    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010248

> <Synonyms>
LMGP02010248

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010248

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26646

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
    9.2783    7.1266    0.0000 C   0  0
    8.6336    6.7573    0.0000 C   0  0
    7.9889    7.1266    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010249

> <Synonyms>
LMGP02010249

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010249

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26647

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   18.5815    6.9516    0.0000 C   0  0
   17.8711    7.3606    0.0000 C   0  0
   17.1606    6.9516    0.0000 O   0  0
   16.4504    7.3606    0.0000 C   0  0
   16.4504    8.1817    0.0000 O   0  0
   18.1709    6.2413    0.0000 O   0  0
   15.7401    6.9516    0.0000 C   0  0
   19.2920    7.3619    0.0000 C   0  0
   20.0025    6.9516    0.0000 O   0  0
   21.7613    6.9345    0.0000 O   0  0
   22.4717    6.5243    0.0000 C   0  0
   23.1823    6.9345    0.0000 C   0  0
   23.8927    6.5243    0.0000 N   0  0
   21.0134    7.2390    0.0000 P   0  0
   20.6515    6.6117    0.0000 O   0  0
   21.0134    7.9871    0.0000 O   0  0
   17.4267    5.8214    0.0000 C   0  0
   17.4267    5.0000    0.0000 O   0  0
   16.7164    6.2318    0.0000 C   0  0
   16.0008    5.8214    0.0000 C   0  0
   15.2847    6.2317    0.0000 C   0  0
   14.5687    5.8214    0.0000 C   0  0
   13.8527    6.2317    0.0000 C   0  0
   13.1367    5.8214    0.0000 C   0  0
   12.4207    6.2317    0.0000 C   0  0
   11.7047    5.8214    0.0000 C   0  0
   10.9887    6.2317    0.0000 C   0  0
   10.2726    5.8214    0.0000 C   0  0
    9.5566    6.2317    0.0000 C   0  0
    8.8406    5.8214    0.0000 C   0  0
   15.0242    7.3619    0.0000 C   0  0
   14.3082    6.9516    0.0000 C   0  0
   13.5922    7.3619    0.0000 C   0  0
   12.8762    6.9516    0.0000 C   0  0
   12.1601    7.3619    0.0000 C   0  0
   11.4441    6.9516    0.0000 C   0  0
   10.7281    7.3619    0.0000 C   0  0
   10.0121    6.9516    0.0000 C   0  0
    9.2961    7.3619    0.0000 C   0  0
    8.5801    6.9516    0.0000 C   0  0
    7.8641    7.3619    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3619    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010250

> <Synonyms>
LMGP02010250

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010250

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC

> <MMDid>
26648

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   18.5814    6.9516    0.0000 C   0  0
   17.8711    7.3605    0.0000 C   0  0
   17.1605    6.9516    0.0000 O   0  0
   16.4503    7.3605    0.0000 C   0  0
   16.4503    8.1817    0.0000 O   0  0
   18.1708    6.2413    0.0000 O   0  0
   15.7400    6.9516    0.0000 C   0  0
   19.2919    7.3618    0.0000 C   0  0
   20.0024    6.9516    0.0000 O   0  0
   21.7612    6.9345    0.0000 O   0  0
   22.4716    6.5243    0.0000 C   0  0
   23.1822    6.9345    0.0000 C   0  0
   23.8926    6.5243    0.0000 N   0  0
   21.0133    7.2390    0.0000 P   0  0
   20.6514    6.6117    0.0000 O   0  0
   21.0133    7.9871    0.0000 O   0  0
   17.4266    5.8214    0.0000 C   0  0
   17.4266    5.0000    0.0000 O   0  0
   16.7163    6.2318    0.0000 C   0  0
   16.0007    5.8214    0.0000 C   0  0
   15.2847    6.2317    0.0000 C   0  0
   14.5687    5.8214    0.0000 C   0  0
   13.8527    6.2317    0.0000 C   0  0
   13.1367    5.8214    0.0000 C   0  0
   12.4206    6.2317    0.0000 C   0  0
   11.7046    5.8214    0.0000 C   0  0
   10.9886    6.2317    0.0000 C   0  0
   10.2726    5.8214    0.0000 C   0  0
    9.5566    6.2317    0.0000 C   0  0
    8.8406    5.8214    0.0000 C   0  0
    8.1246    6.2317    0.0000 C   0  0
   15.0241    7.3618    0.0000 C   0  0
   14.3081    6.9516    0.0000 C   0  0
   13.5921    7.3618    0.0000 C   0  0
   12.8761    6.9516    0.0000 C   0  0
   12.1601    7.3618    0.0000 C   0  0
   11.4441    6.9516    0.0000 C   0  0
   10.7281    7.3618    0.0000 C   0  0
   10.0121    6.9516    0.0000 C   0  0
    9.2961    7.3618    0.0000 C   0  0
    8.5800    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010251

> <Synonyms>
LMGP02010251

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010251

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26649

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   18.5813    6.9516    0.0000 C   0  0
   17.8710    7.3605    0.0000 C   0  0
   17.1604    6.9516    0.0000 O   0  0
   16.4502    7.3605    0.0000 C   0  0
   16.4502    8.1816    0.0000 O   0  0
   18.1707    6.2413    0.0000 O   0  0
   15.7400    6.9516    0.0000 C   0  0
   19.2919    7.3618    0.0000 C   0  0
   20.0023    6.9516    0.0000 O   0  0
   21.7611    6.9345    0.0000 O   0  0
   22.4715    6.5243    0.0000 C   0  0
   23.1821    6.9345    0.0000 C   0  0
   23.8925    6.5243    0.0000 N   0  0
   21.0132    7.2390    0.0000 P   0  0
   20.6513    6.6117    0.0000 O   0  0
   21.0132    7.9870    0.0000 O   0  0
   17.4266    5.8214    0.0000 C   0  0
   17.4266    5.0000    0.0000 O   0  0
   16.7162    6.2318    0.0000 C   0  0
   16.0006    5.8214    0.0000 C   0  0
   15.2846    6.2317    0.0000 C   0  0
   14.5686    5.8214    0.0000 C   0  0
   13.8526    6.2317    0.0000 C   0  0
   13.1366    5.8214    0.0000 C   0  0
   12.4206    6.2317    0.0000 C   0  0
   11.7046    5.8214    0.0000 C   0  0
   10.9886    6.2317    0.0000 C   0  0
   10.2726    5.8214    0.0000 C   0  0
    9.5566    6.2317    0.0000 C   0  0
    8.8406    5.8214    0.0000 C   0  0
    8.1246    6.2317    0.0000 C   0  0
    7.4086    5.8214    0.0000 C   0  0
   15.0241    7.3618    0.0000 C   0  0
   14.3081    6.9516    0.0000 C   0  0
   13.5921    7.3618    0.0000 C   0  0
   12.8761    6.9516    0.0000 C   0  0
   12.1600    7.3618    0.0000 C   0  0
   11.4440    6.9516    0.0000 C   0  0
   10.7280    7.3618    0.0000 C   0  0
   10.0120    6.9516    0.0000 C   0  0
    9.2960    7.3618    0.0000 C   0  0
    8.5800    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010252

> <Synonyms>
LMGP02010252

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010252

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26650

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.5812    6.9516    0.0000 C   0  0
   17.8709    7.3605    0.0000 C   0  0
   17.1604    6.9516    0.0000 O   0  0
   16.4501    7.3605    0.0000 C   0  0
   16.4501    8.1816    0.0000 O   0  0
   18.1706    6.2413    0.0000 O   0  0
   15.7399    6.9516    0.0000 C   0  0
   19.2918    7.3618    0.0000 C   0  0
   20.0022    6.9516    0.0000 O   0  0
   21.7610    6.9345    0.0000 O   0  0
   22.4714    6.5243    0.0000 C   0  0
   23.1819    6.9345    0.0000 C   0  0
   23.8924    6.5243    0.0000 N   0  0
   21.0131    7.2390    0.0000 P   0  0
   20.6512    6.6117    0.0000 O   0  0
   21.0131    7.9870    0.0000 O   0  0
   17.4265    5.8214    0.0000 C   0  0
   17.4265    5.0000    0.0000 O   0  0
   16.7162    6.2318    0.0000 C   0  0
   16.0006    5.8214    0.0000 C   0  0
   15.2846    6.2317    0.0000 C   0  0
   14.5686    5.8214    0.0000 C   0  0
   13.8526    6.2317    0.0000 C   0  0
   13.1366    5.8214    0.0000 C   0  0
   12.4206    6.2317    0.0000 C   0  0
   11.7045    5.8214    0.0000 C   0  0
   10.9886    6.2317    0.0000 C   0  0
   10.2725    5.8214    0.0000 C   0  0
    9.5565    6.2317    0.0000 C   0  0
    8.8405    5.8214    0.0000 C   0  0
    8.1245    6.2317    0.0000 C   0  0
    7.4085    5.8214    0.0000 C   0  0
    6.6925    6.2317    0.0000 C   0  0
   15.0240    7.3618    0.0000 C   0  0
   14.3080    6.9516    0.0000 C   0  0
   13.5920    7.3618    0.0000 C   0  0
   12.8760    6.9516    0.0000 C   0  0
   12.1600    7.3618    0.0000 C   0  0
   11.4440    6.9516    0.0000 C   0  0
   10.7280    7.3618    0.0000 C   0  0
   10.0120    6.9516    0.0000 C   0  0
    9.2960    7.3618    0.0000 C   0  0
    8.5800    6.9516    0.0000 C   0  0
    7.8640    7.3618    0.0000 C   0  0
    7.1480    6.9516    0.0000 C   0  0
    6.4320    7.3618    0.0000 C   0  0
    5.7160    6.9516    0.0000 C   0  0
    5.0000    7.3618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010253

> <Synonyms>
LMGP02010253

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010253

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26651

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   14.2860    6.9518    0.0000 C   0  0
   13.5756    7.3607    0.0000 C   0  0
   12.8650    6.9518    0.0000 O   0  0
   12.1547    7.3607    0.0000 C   0  0
   12.1547    8.1819    0.0000 O   0  0
   13.8754    6.2414    0.0000 O   0  0
   11.4444    6.9518    0.0000 C   0  0
   14.9966    7.3620    0.0000 C   0  0
   15.7071    6.9518    0.0000 O   0  0
   17.4660    6.9347    0.0000 O   0  0
   18.1765    6.5244    0.0000 C   0  0
   18.8871    6.9347    0.0000 C   0  0
   19.5976    6.5244    0.0000 N   0  0
   16.7180    7.2392    0.0000 P   0  0
   16.3561    6.6118    0.0000 O   0  0
   16.7180    7.9873    0.0000 O   0  0
   13.1312    5.8215    0.0000 C   0  0
   13.1312    5.0000    0.0000 O   0  0
   12.4208    6.2319    0.0000 C   0  0
   11.7051    5.8215    0.0000 C   0  0
   10.9891    6.2318    0.0000 C   0  0
   10.2730    5.8215    0.0000 C   0  0
    9.5569    6.2318    0.0000 C   0  0
    8.8409    5.8215    0.0000 C   0  0
    8.1248    6.2318    0.0000 C   0  0
    7.4087    5.8215    0.0000 C   0  0
    6.6927    6.2318    0.0000 C   0  0
   10.7285    7.3620    0.0000 C   0  0
   10.0124    6.9518    0.0000 C   0  0
    9.2964    7.3620    0.0000 C   0  0
    8.5803    6.9518    0.0000 C   0  0
    7.8642    7.3620    0.0000 C   0  0
    7.1482    6.9518    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7161    6.9518    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010254

> <Synonyms>
LMGP02010254

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010254

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC

> <MMDid>
26652

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
    8.7546    7.1975    0.0000 C   0  0
    8.0885    6.8158    0.0000 C   0  0
    7.4223    7.1975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010255

> <Synonyms>
LMGP02010255

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010255

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26653

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
    9.2783    7.1266    0.0000 C   0  0
    8.6336    6.7573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010256

> <Synonyms>
LMGP02010256

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010256

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26654

> <Molecular_Formula>
C44H88NO8P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.624756

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.3671    6.7024    0.0000 C   0  0
   19.7475    7.0591    0.0000 C   0  0
   19.1277    6.7024    0.0000 O   0  0
   18.5081    7.0591    0.0000 C   0  0
   18.5081    7.7753    0.0000 O   0  0
   20.0089    6.0828    0.0000 O   0  0
   17.8886    6.7024    0.0000 C   0  0
   20.9869    7.0602    0.0000 C   0  0
   21.6066    6.7024    0.0000 O   0  0
   23.1408    6.6875    0.0000 O   0  0
   23.7605    6.3296    0.0000 C   0  0
   24.3803    6.6875    0.0000 C   0  0
   25.0000    6.3296    0.0000 N   0  0
   22.4884    6.9531    0.0000 P   0  0
   22.1727    6.4059    0.0000 O   0  0
   22.4884    7.6056    0.0000 O   0  0
   19.3598    5.7165    0.0000 C   0  0
   19.3598    5.0000    0.0000 O   0  0
   18.7402    6.0745    0.0000 C   0  0
   18.1159    5.7165    0.0000 C   0  0
   17.4914    6.0744    0.0000 C   0  0
   16.8668    5.7165    0.0000 C   0  0
   16.2422    6.0744    0.0000 C   0  0
   15.6177    5.7165    0.0000 C   0  0
   14.9931    6.0744    0.0000 C   0  0
   14.3685    5.7165    0.0000 C   0  0
   13.7440    6.0744    0.0000 C   0  0
   13.1194    5.7165    0.0000 C   0  0
   12.4948    6.0744    0.0000 C   0  0
   11.8703    5.7165    0.0000 C   0  0
   11.2457    6.0744    0.0000 C   0  0
   10.6211    5.7165    0.0000 C   0  0
    9.9966    6.0744    0.0000 C   0  0
    9.3720    5.7165    0.0000 C   0  0
    8.7474    6.0744    0.0000 C   0  0
    8.1228    5.7165    0.0000 C   0  0
    7.4983    6.0744    0.0000 C   0  0
    6.8737    5.7165    0.0000 C   0  0
    6.2491    6.0744    0.0000 C   0  0
    5.6246    5.7165    0.0000 C   0  0
    5.0000    6.0744    0.0000 C   0  0
   17.2641    7.0602    0.0000 C   0  0
   16.6395    6.7024    0.0000 C   0  0
   16.0150    7.0602    0.0000 C   0  0
   15.3904    6.7024    0.0000 C   0  0
   14.7658    7.0602    0.0000 C   0  0
   14.1413    6.7024    0.0000 C   0  0
   13.5167    7.0602    0.0000 C   0  0
   12.8921    6.7024    0.0000 C   0  0
   12.2676    7.0602    0.0000 C   0  0
   11.6430    6.7024    0.0000 C   0  0
   11.0184    7.0602    0.0000 C   0  0
   10.3938    6.7024    0.0000 C   0  0
    9.7693    7.0602    0.0000 C   0  0
    9.1447    6.7024    0.0000 C   0  0
    8.5201    7.0602    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010257

> <Synonyms>
LMGP02010257

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010257

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26655

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
    9.0192    6.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010258

> <Synonyms>
LMGP02010258

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010258

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26656

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.6394    6.6023    0.0000 C   0  0
   20.0562    6.9380    0.0000 C   0  0
   19.4729    6.6023    0.0000 O   0  0
   18.8898    6.9380    0.0000 C   0  0
   18.8898    7.6122    0.0000 O   0  0
   20.3023    6.0191    0.0000 O   0  0
   18.3066    6.6023    0.0000 C   0  0
   21.2228    6.9391    0.0000 C   0  0
   21.8061    6.6023    0.0000 O   0  0
   23.2501    6.5883    0.0000 O   0  0
   23.8334    6.2515    0.0000 C   0  0
   24.4167    6.5883    0.0000 C   0  0
   25.0000    6.2515    0.0000 N   0  0
   22.6360    6.8383    0.0000 P   0  0
   22.3389    6.3232    0.0000 O   0  0
   22.6360    7.4524    0.0000 O   0  0
   19.6914    5.6744    0.0000 C   0  0
   19.6914    5.0000    0.0000 O   0  0
   19.1082    6.0114    0.0000 C   0  0
   18.5206    5.6744    0.0000 C   0  0
   17.9328    6.0113    0.0000 C   0  0
   17.3449    5.6744    0.0000 C   0  0
   16.7571    6.0113    0.0000 C   0  0
   16.1692    5.6744    0.0000 C   0  0
   15.5814    6.0113    0.0000 C   0  0
   14.9935    5.6744    0.0000 C   0  0
   14.4057    6.0113    0.0000 C   0  0
   13.8178    5.6744    0.0000 C   0  0
   13.2299    6.0113    0.0000 C   0  0
   12.6421    5.6744    0.0000 C   0  0
   12.0542    6.0113    0.0000 C   0  0
   11.4664    5.6744    0.0000 C   0  0
   10.8785    6.0113    0.0000 C   0  0
   10.2907    5.6744    0.0000 C   0  0
    9.7028    6.0113    0.0000 C   0  0
    9.1150    5.6744    0.0000 C   0  0
    8.5271    6.0113    0.0000 C   0  0
    7.9393    5.6744    0.0000 C   0  0
    7.3514    6.0113    0.0000 C   0  0
    6.7636    5.6744    0.0000 C   0  0
    6.1757    6.0113    0.0000 C   0  0
    5.5879    5.6744    0.0000 C   0  0
    5.0000    6.0113    0.0000 C   0  0
   17.7189    6.9391    0.0000 C   0  0
   17.1310    6.6023    0.0000 C   0  0
   16.5432    6.9391    0.0000 C   0  0
   15.9553    6.6023    0.0000 C   0  0
   15.3674    6.9391    0.0000 C   0  0
   14.7796    6.6023    0.0000 C   0  0
   14.1917    6.9391    0.0000 C   0  0
   13.6039    6.6023    0.0000 C   0  0
   13.0160    6.9391    0.0000 C   0  0
   12.4282    6.6023    0.0000 C   0  0
   11.8403    6.9391    0.0000 C   0  0
   11.2525    6.6023    0.0000 C   0  0
   10.6646    6.9391    0.0000 C   0  0
   10.0768    6.6023    0.0000 C   0  0
    9.4889    6.9391    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010259

> <Synonyms>
LMGP02010259

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010259

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26657

> <Molecular_Formula>
C48H96NO8P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.687356

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.2973    6.9516    0.0000 C   0  0
   18.5869    7.3605    0.0000 C   0  0
   17.8764    6.9516    0.0000 O   0  0
   17.1662    7.3605    0.0000 C   0  0
   17.1662    8.1816    0.0000 O   0  0
   18.8867    6.2413    0.0000 O   0  0
   16.4559    6.9516    0.0000 C   0  0
   20.0078    7.3618    0.0000 C   0  0
   20.7182    6.9516    0.0000 O   0  0
   22.4770    6.9345    0.0000 O   0  0
   23.1874    6.5243    0.0000 C   0  0
   23.8980    6.9345    0.0000 C   0  0
   24.6084    6.5243    0.0000 N   0  0
   21.7291    7.2390    0.0000 P   0  0
   21.3672    6.6117    0.0000 O   0  0
   21.7291    7.9870    0.0000 O   0  0
   18.1425    5.8214    0.0000 C   0  0
   18.1425    5.0000    0.0000 O   0  0
   17.4322    6.2318    0.0000 C   0  0
   16.7166    5.8214    0.0000 C   0  0
   16.0006    6.2317    0.0000 C   0  0
   15.2846    5.8214    0.0000 C   0  0
   14.5686    6.2317    0.0000 C   0  0
   13.8526    5.8214    0.0000 C   0  0
   13.1366    6.2317    0.0000 C   0  0
   12.4206    5.8214    0.0000 C   0  0
   11.7046    6.2317    0.0000 C   0  0
   10.9886    5.8214    0.0000 C   0  0
   10.2726    6.2317    0.0000 C   0  0
    9.5566    5.8214    0.0000 C   0  0
    8.8406    6.2317    0.0000 C   0  0
    8.1246    5.8214    0.0000 C   0  0
   15.7400    7.3618    0.0000 C   0  0
   15.0240    6.9516    0.0000 C   0  0
   14.3080    7.3618    0.0000 C   0  0
   13.5920    6.9516    0.0000 C   0  0
   12.8760    7.3618    0.0000 C   0  0
   12.1600    6.9516    0.0000 C   0  0
   11.4440    7.3618    0.0000 C   0  0
   10.7280    6.9516    0.0000 C   0  0
   10.0120    7.3618    0.0000 C   0  0
    9.2960    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010260

> <Synonyms>
LMGP02010260

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010260

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26658

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.8882    6.8784    0.0000 C   0  0
   19.2045    7.2719    0.0000 C   0  0
   18.5206    6.8784    0.0000 O   0  0
   17.8371    7.2719    0.0000 C   0  0
   17.8371    8.0622    0.0000 O   0  0
   19.4930    6.1947    0.0000 O   0  0
   17.1535    6.8784    0.0000 C   0  0
   20.5721    7.2732    0.0000 C   0  0
   21.2558    6.8784    0.0000 O   0  0
   22.9486    6.8619    0.0000 O   0  0
   23.6324    6.4671    0.0000 C   0  0
   24.3162    6.8619    0.0000 C   0  0
   25.0000    6.4671    0.0000 N   0  0
   22.2287    7.1550    0.0000 P   0  0
   21.8804    6.5512    0.0000 O   0  0
   22.2287    7.8749    0.0000 O   0  0
   18.7768    5.7906    0.0000 C   0  0
   18.7768    5.0000    0.0000 O   0  0
   18.0931    6.1856    0.0000 C   0  0
   17.4043    5.7906    0.0000 C   0  0
   16.7152    6.1855    0.0000 C   0  0
   16.0261    5.7906    0.0000 C   0  0
   15.3370    6.1855    0.0000 C   0  0
   14.6478    5.7906    0.0000 C   0  0
   13.9587    6.1855    0.0000 C   0  0
   13.2696    5.7906    0.0000 C   0  0
   12.5804    6.1855    0.0000 C   0  0
   11.8913    5.7906    0.0000 C   0  0
   11.2022    6.1855    0.0000 C   0  0
   10.5130    5.7906    0.0000 C   0  0
    9.8239    6.1855    0.0000 C   0  0
    9.1348    5.7906    0.0000 C   0  0
    8.4457    6.1855    0.0000 C   0  0
    7.7565    5.7906    0.0000 C   0  0
    7.0674    6.1855    0.0000 C   0  0
    6.3783    5.7906    0.0000 C   0  0
    5.6891    6.1855    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   16.4644    7.2732    0.0000 C   0  0
   15.7753    6.8784    0.0000 C   0  0
   15.0862    7.2732    0.0000 C   0  0
   14.3971    6.8784    0.0000 C   0  0
   13.7079    7.2732    0.0000 C   0  0
   13.0188    6.8784    0.0000 C   0  0
   12.3297    7.2732    0.0000 C   0  0
   11.6405    6.8784    0.0000 C   0  0
   10.9514    7.2732    0.0000 C   0  0
   10.2623    6.8784    0.0000 C   0  0
    9.5731    7.2732    0.0000 C   0  0
    8.8840    6.8784    0.0000 C   0  0
    8.1949    7.2732    0.0000 C   0  0
    7.5058    6.8784    0.0000 C   0  0
    6.8166    7.2732    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010261

> <Synonyms>
LMGP02010261

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010261

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26659

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
    8.7014    6.0006    0.0000 C   0  0
    8.1198    5.6673    0.0000 C   0  0
    7.5382    6.0006    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010262

> <Synonyms>
LMGP02010262

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010262

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26660

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   16.8891    6.9517    0.0000 C   0  0
   16.1788    7.3606    0.0000 C   0  0
   15.4682    6.9517    0.0000 O   0  0
   14.7580    7.3606    0.0000 C   0  0
   14.7580    8.1817    0.0000 O   0  0
   16.4785    6.2413    0.0000 O   0  0
   14.0477    6.9517    0.0000 C   0  0
   17.5997    7.3619    0.0000 C   0  0
   18.3102    6.9517    0.0000 O   0  0
   20.0690    6.9346    0.0000 O   0  0
   20.7795    6.5243    0.0000 C   0  0
   21.4900    6.9346    0.0000 C   0  0
   22.2005    6.5243    0.0000 N   0  0
   19.3211    7.2391    0.0000 P   0  0
   18.9592    6.6118    0.0000 O   0  0
   19.3211    7.9871    0.0000 O   0  0
   15.7344    5.8214    0.0000 C   0  0
   15.7344    5.0000    0.0000 O   0  0
   15.0240    6.2319    0.0000 C   0  0
   14.3084    5.8214    0.0000 C   0  0
   13.5923    6.2318    0.0000 C   0  0
   12.8763    5.8214    0.0000 C   0  0
   12.1603    6.2318    0.0000 C   0  0
   11.4443    5.8214    0.0000 C   0  0
   10.7282    6.2318    0.0000 C   0  0
   10.0122    5.8214    0.0000 C   0  0
    9.2962    6.2318    0.0000 C   0  0
    8.5801    5.8214    0.0000 C   0  0
    7.8641    6.2318    0.0000 C   0  0
    7.1481    5.8214    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   13.3318    7.3619    0.0000 C   0  0
   12.6158    6.9517    0.0000 C   0  0
   11.8997    7.3619    0.0000 C   0  0
   11.1837    6.9517    0.0000 C   0  0
   10.4677    7.3619    0.0000 C   0  0
    9.7516    6.9517    0.0000 C   0  0
    9.0356    7.3619    0.0000 C   0  0
    8.3196    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010263

> <Synonyms>
LMGP02010263

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010263

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26661

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.1732    6.9517    0.0000 C   0  0
   15.4628    7.3606    0.0000 C   0  0
   14.7523    6.9517    0.0000 O   0  0
   14.0420    7.3606    0.0000 C   0  0
   14.0420    8.1818    0.0000 O   0  0
   15.7626    6.2413    0.0000 O   0  0
   13.3317    6.9517    0.0000 C   0  0
   16.8838    7.3619    0.0000 C   0  0
   17.5942    6.9517    0.0000 O   0  0
   19.3531    6.9346    0.0000 O   0  0
   20.0636    6.5244    0.0000 C   0  0
   20.7741    6.9346    0.0000 C   0  0
   21.4846    6.5244    0.0000 N   0  0
   18.6051    7.2391    0.0000 P   0  0
   18.2432    6.6118    0.0000 O   0  0
   18.6051    7.9872    0.0000 O   0  0
   15.0184    5.8214    0.0000 C   0  0
   15.0184    5.0000    0.0000 O   0  0
   14.3080    6.2319    0.0000 C   0  0
   13.5924    5.8214    0.0000 C   0  0
   12.8764    6.2318    0.0000 C   0  0
   12.1603    5.8214    0.0000 C   0  0
   11.4443    6.2318    0.0000 C   0  0
   10.7283    5.8214    0.0000 C   0  0
   10.0122    6.2318    0.0000 C   0  0
    9.2962    5.8214    0.0000 C   0  0
    8.5802    6.2318    0.0000 C   0  0
    7.8641    5.8214    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4321    5.8214    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   12.6158    7.3619    0.0000 C   0  0
   11.8998    6.9517    0.0000 C   0  0
   11.1837    7.3619    0.0000 C   0  0
   10.4677    6.9517    0.0000 C   0  0
    9.7517    7.3619    0.0000 C   0  0
    9.0356    6.9517    0.0000 C   0  0
    8.3196    7.3619    0.0000 C   0  0
    7.6036    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010264

> <Synonyms>
LMGP02010264

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010264

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26662

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   15.4573    6.9517    0.0000 C   0  0
   14.7469    7.3606    0.0000 C   0  0
   14.0363    6.9517    0.0000 O   0  0
   13.3260    7.3606    0.0000 C   0  0
   13.3260    8.1818    0.0000 O   0  0
   15.0466    6.2413    0.0000 O   0  0
   12.6158    6.9517    0.0000 C   0  0
   16.1678    7.3619    0.0000 C   0  0
   16.8783    6.9517    0.0000 O   0  0
   18.6372    6.9346    0.0000 O   0  0
   19.3476    6.5244    0.0000 C   0  0
   20.0582    6.9346    0.0000 C   0  0
   20.7687    6.5244    0.0000 N   0  0
   17.8892    7.2391    0.0000 P   0  0
   17.5273    6.6118    0.0000 O   0  0
   17.8892    7.9872    0.0000 O   0  0
   14.3024    5.8215    0.0000 C   0  0
   14.3024    5.0000    0.0000 O   0  0
   13.5921    6.2319    0.0000 C   0  0
   12.8764    5.8215    0.0000 C   0  0
   12.1604    6.2318    0.0000 C   0  0
   11.4444    5.8215    0.0000 C   0  0
   10.7283    6.2318    0.0000 C   0  0
   10.0123    5.8215    0.0000 C   0  0
    9.2962    6.2318    0.0000 C   0  0
    8.5802    5.8215    0.0000 C   0  0
    7.8642    6.2318    0.0000 C   0  0
    7.1481    5.8215    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7160    5.8215    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   11.8998    7.3619    0.0000 C   0  0
   11.1838    6.9517    0.0000 C   0  0
   10.4678    7.3619    0.0000 C   0  0
    9.7517    6.9517    0.0000 C   0  0
    9.0357    7.3619    0.0000 C   0  0
    8.3196    6.9517    0.0000 C   0  0
    7.6036    7.3619    0.0000 C   0  0
    6.8876    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010265

> <Synonyms>
LMGP02010265

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010265

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26663

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   14.7413    6.9517    0.0000 C   0  0
   14.0309    7.3607    0.0000 C   0  0
   13.3204    6.9517    0.0000 O   0  0
   12.6101    7.3607    0.0000 C   0  0
   12.6101    8.1818    0.0000 O   0  0
   14.3307    6.2413    0.0000 O   0  0
   11.8998    6.9517    0.0000 C   0  0
   15.4519    7.3620    0.0000 C   0  0
   16.1624    6.9517    0.0000 O   0  0
   17.9212    6.9346    0.0000 O   0  0
   18.6317    6.5244    0.0000 C   0  0
   19.3423    6.9346    0.0000 C   0  0
   20.0528    6.5244    0.0000 N   0  0
   17.1733    7.2391    0.0000 P   0  0
   16.8114    6.6118    0.0000 O   0  0
   17.1733    7.9872    0.0000 O   0  0
   13.5865    5.8215    0.0000 C   0  0
   13.5865    5.0000    0.0000 O   0  0
   12.8761    6.2319    0.0000 C   0  0
   12.1605    5.8215    0.0000 C   0  0
   11.4444    6.2318    0.0000 C   0  0
   10.7284    5.8215    0.0000 C   0  0
   10.0123    6.2318    0.0000 C   0  0
    9.2963    5.8215    0.0000 C   0  0
    8.5802    6.2318    0.0000 C   0  0
    7.8642    5.8215    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4321    5.8215    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   11.1839    7.3620    0.0000 C   0  0
   10.4678    6.9517    0.0000 C   0  0
    9.7518    7.3620    0.0000 C   0  0
    9.0357    6.9517    0.0000 C   0  0
    8.3197    7.3620    0.0000 C   0  0
    7.6036    6.9517    0.0000 C   0  0
    6.8876    7.3620    0.0000 C   0  0
    6.1715    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010266

> <Synonyms>
LMGP02010266

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010266

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26664

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
    9.6249    6.6508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010267

> <Synonyms>
LMGP02010267

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010267

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26665

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3206    6.9516    0.0000 C   0  0
   17.6103    7.3605    0.0000 C   0  0
   16.8997    6.9516    0.0000 O   0  0
   16.1895    7.3605    0.0000 C   0  0
   16.1895    8.1816    0.0000 O   0  0
   17.9100    6.2413    0.0000 O   0  0
   15.4793    6.9516    0.0000 C   0  0
   19.0311    7.3618    0.0000 C   0  0
   19.7416    6.9516    0.0000 O   0  0
   21.5003    6.9345    0.0000 O   0  0
   22.2107    6.5243    0.0000 C   0  0
   22.9213    6.9345    0.0000 C   0  0
   23.6317    6.5243    0.0000 N   0  0
   20.7524    7.2390    0.0000 P   0  0
   20.3905    6.6117    0.0000 O   0  0
   20.7524    7.9870    0.0000 O   0  0
   17.1659    5.8214    0.0000 C   0  0
   17.1659    5.0000    0.0000 O   0  0
   16.4555    6.2318    0.0000 C   0  0
   15.7399    5.8214    0.0000 C   0  0
   15.0239    6.2317    0.0000 C   0  0
   14.3079    5.8214    0.0000 C   0  0
   13.5919    6.2317    0.0000 C   0  0
   12.8760    5.8214    0.0000 C   0  0
   12.1600    6.2317    0.0000 C   0  0
   11.4440    5.8214    0.0000 C   0  0
   10.7280    6.2317    0.0000 C   0  0
   10.0120    5.8214    0.0000 C   0  0
    9.2960    6.2317    0.0000 C   0  0
    8.5800    5.8214    0.0000 C   0  0
    7.8640    6.2317    0.0000 C   0  0
    7.1480    5.8214    0.0000 C   0  0
    6.4320    6.2317    0.0000 C   0  0
    5.7160    5.8214    0.0000 C   0  0
    5.0000    6.2317    0.0000 C   0  0
   14.7634    7.3618    0.0000 C   0  0
   14.0474    6.9516    0.0000 C   0  0
   13.3314    7.3618    0.0000 C   0  0
   12.6154    6.9516    0.0000 C   0  0
   11.8994    7.3618    0.0000 C   0  0
   11.1834    6.9516    0.0000 C   0  0
   10.4674    7.3618    0.0000 C   0  0
    9.7514    6.9516    0.0000 C   0  0
    9.0354    7.3618    0.0000 C   0  0
    8.3194    6.9516    0.0000 C   0  0
    7.6034    7.3618    0.0000 C   0  0
    6.8874    6.9516    0.0000 C   0  0
    6.1714    7.3618    0.0000 C   0  0
    5.4555    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010268

> <Synonyms>
LMGP02010268

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010268

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26666

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.3671    6.7024    0.0000 C   0  0
   19.7475    7.0591    0.0000 C   0  0
   19.1277    6.7024    0.0000 O   0  0
   18.5081    7.0591    0.0000 C   0  0
   18.5081    7.7753    0.0000 O   0  0
   20.0089    6.0828    0.0000 O   0  0
   17.8886    6.7024    0.0000 C   0  0
   20.9869    7.0602    0.0000 C   0  0
   21.6066    6.7024    0.0000 O   0  0
   23.1408    6.6875    0.0000 O   0  0
   23.7605    6.3296    0.0000 C   0  0
   24.3803    6.6875    0.0000 C   0  0
   25.0000    6.3296    0.0000 N   0  0
   22.4884    6.9531    0.0000 P   0  0
   22.1727    6.4059    0.0000 O   0  0
   22.4884    7.6056    0.0000 O   0  0
   19.3598    5.7165    0.0000 C   0  0
   19.3598    5.0000    0.0000 O   0  0
   18.7402    6.0745    0.0000 C   0  0
   18.1159    5.7165    0.0000 C   0  0
   17.4914    6.0744    0.0000 C   0  0
   16.8668    5.7165    0.0000 C   0  0
   16.2422    6.0744    0.0000 C   0  0
   15.6177    5.7165    0.0000 C   0  0
   14.9931    6.0744    0.0000 C   0  0
   14.3685    5.7165    0.0000 C   0  0
   13.7440    6.0744    0.0000 C   0  0
   13.1194    5.7165    0.0000 C   0  0
   12.4948    6.0744    0.0000 C   0  0
   11.8703    5.7165    0.0000 C   0  0
   11.2457    6.0744    0.0000 C   0  0
   10.6211    5.7165    0.0000 C   0  0
    9.9966    6.0744    0.0000 C   0  0
    9.3720    5.7165    0.0000 C   0  0
    8.7474    6.0744    0.0000 C   0  0
    8.1228    5.7165    0.0000 C   0  0
    7.4983    6.0744    0.0000 C   0  0
    6.8737    5.7165    0.0000 C   0  0
    6.2491    6.0744    0.0000 C   0  0
    5.6246    5.7165    0.0000 C   0  0
    5.0000    6.0744    0.0000 C   0  0
   17.2641    7.0602    0.0000 C   0  0
   16.6395    6.7024    0.0000 C   0  0
   16.0150    7.0602    0.0000 C   0  0
   15.3904    6.7024    0.0000 C   0  0
   14.7658    7.0602    0.0000 C   0  0
   14.1413    6.7024    0.0000 C   0  0
   13.5167    7.0602    0.0000 C   0  0
   12.8921    6.7024    0.0000 C   0  0
   12.2676    7.0602    0.0000 C   0  0
   11.6430    6.7024    0.0000 C   0  0
   11.0184    7.0602    0.0000 C   0  0
   10.3938    6.7024    0.0000 C   0  0
    9.7693    7.0602    0.0000 C   0  0
    9.1447    6.7024    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010269

> <Synonyms>
LMGP02010269

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010269

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26667

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.8882    6.8784    0.0000 C   0  0
   19.2045    7.2719    0.0000 C   0  0
   18.5206    6.8784    0.0000 O   0  0
   17.8371    7.2719    0.0000 C   0  0
   17.8371    8.0622    0.0000 O   0  0
   19.4930    6.1947    0.0000 O   0  0
   17.1535    6.8784    0.0000 C   0  0
   20.5721    7.2732    0.0000 C   0  0
   21.2558    6.8784    0.0000 O   0  0
   22.9486    6.8619    0.0000 O   0  0
   23.6324    6.4671    0.0000 C   0  0
   24.3162    6.8619    0.0000 C   0  0
   25.0000    6.4671    0.0000 N   0  0
   22.2287    7.1550    0.0000 P   0  0
   21.8804    6.5512    0.0000 O   0  0
   22.2287    7.8749    0.0000 O   0  0
   18.7768    5.7906    0.0000 C   0  0
   18.7768    5.0000    0.0000 O   0  0
   18.0931    6.1856    0.0000 C   0  0
   17.4043    5.7906    0.0000 C   0  0
   16.7152    6.1855    0.0000 C   0  0
   16.0261    5.7906    0.0000 C   0  0
   15.3370    6.1855    0.0000 C   0  0
   14.6478    5.7906    0.0000 C   0  0
   13.9587    6.1855    0.0000 C   0  0
   13.2696    5.7906    0.0000 C   0  0
   12.5804    6.1855    0.0000 C   0  0
   11.8913    5.7906    0.0000 C   0  0
   11.2022    6.1855    0.0000 C   0  0
   10.5130    5.7906    0.0000 C   0  0
    9.8239    6.1855    0.0000 C   0  0
    9.1348    5.7906    0.0000 C   0  0
    8.4457    6.1855    0.0000 C   0  0
    7.7565    5.7906    0.0000 C   0  0
    7.0674    6.1855    0.0000 C   0  0
    6.3783    5.7906    0.0000 C   0  0
    5.6891    6.1855    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   16.4644    7.2732    0.0000 C   0  0
   15.7753    6.8784    0.0000 C   0  0
   15.0862    7.2732    0.0000 C   0  0
   14.3971    6.8784    0.0000 C   0  0
   13.7079    7.2732    0.0000 C   0  0
   13.0188    6.8784    0.0000 C   0  0
   12.3297    7.2732    0.0000 C   0  0
   11.6405    6.8784    0.0000 C   0  0
   10.9514    7.2732    0.0000 C   0  0
   10.2623    6.8784    0.0000 C   0  0
    9.5731    7.2732    0.0000 C   0  0
    8.8840    6.8784    0.0000 C   0  0
    8.1949    7.2732    0.0000 C   0  0
    7.5058    6.8784    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010271

> <Synonyms>
LMGP02010271

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010271

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26668

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   13.5701    6.9518    0.0000 C   0  0
   12.8597    7.3608    0.0000 C   0  0
   12.1491    6.9518    0.0000 O   0  0
   11.4388    7.3608    0.0000 C   0  0
   11.4388    8.1820    0.0000 O   0  0
   13.1595    6.2414    0.0000 O   0  0
   10.7285    6.9518    0.0000 C   0  0
   14.2807    7.3621    0.0000 C   0  0
   14.9912    6.9518    0.0000 O   0  0
   16.7502    6.9347    0.0000 O   0  0
   17.4607    6.5244    0.0000 C   0  0
   18.1713    6.9347    0.0000 C   0  0
   18.8818    6.5244    0.0000 N   0  0
   16.0022    7.2392    0.0000 P   0  0
   15.6403    6.6119    0.0000 O   0  0
   16.0022    7.9873    0.0000 O   0  0
   12.4153    5.8215    0.0000 C   0  0
   12.4153    5.0000    0.0000 O   0  0
   11.7049    6.2319    0.0000 C   0  0
   10.9892    5.8215    0.0000 C   0  0
   10.2731    6.2318    0.0000 C   0  0
    9.5570    5.8215    0.0000 C   0  0
    8.8409    6.2318    0.0000 C   0  0
    8.1249    5.8215    0.0000 C   0  0
    7.4088    6.2318    0.0000 C   0  0
    6.6927    5.8215    0.0000 C   0  0
   10.0125    7.3621    0.0000 C   0  0
    9.2965    6.9518    0.0000 C   0  0
    8.5804    7.3621    0.0000 C   0  0
    7.8643    6.9518    0.0000 C   0  0
    7.1482    7.3621    0.0000 C   0  0
    6.4322    6.9518    0.0000 C   0  0
    5.7161    7.3621    0.0000 C   0  0
    5.0000    6.9518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010272

> <Synonyms>
LMGP02010272

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010272

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC

> <MMDid>
26669

> <Molecular_Formula>
C24H48NO8P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.311756

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
    8.7014    6.0006    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010273

> <Synonyms>
LMGP02010273

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010273

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26670

> <Molecular_Formula>
C50H100NO8P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.718656

$$$$

  SciTegic01210910592D

 66 65  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
    8.0316    5.9723    0.0000 C   0  0
    7.4665    5.6484    0.0000 C   0  0
    6.9013    5.9723    0.0000 C   0  0
    6.3361    5.6484    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010274

> <Synonyms>
LMGP02010274

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010274

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26671

> <Molecular_Formula>
C56H112NO8P

> <H_Count>
112

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.812556

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
    8.7014    6.0006    0.0000 C   0  0
    8.1198    5.6673    0.0000 C   0  0
    7.5382    6.0006    0.0000 C   0  0
    6.9565    5.6673    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010275

> <Synonyms>
LMGP02010275

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010275

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26672

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.6856    6.5854    0.0000 C   0  0
   20.1086    6.9175    0.0000 C   0  0
   19.5314    6.5854    0.0000 O   0  0
   18.9544    6.9175    0.0000 C   0  0
   18.9544    7.5845    0.0000 O   0  0
   20.3520    6.0083    0.0000 O   0  0
   18.3775    6.5854    0.0000 C   0  0
   21.2628    6.9186    0.0000 C   0  0
   21.8399    6.5854    0.0000 O   0  0
   23.2686    6.5715    0.0000 O   0  0
   23.8457    6.2382    0.0000 C   0  0
   24.4229    6.5715    0.0000 C   0  0
   25.0000    6.2382    0.0000 N   0  0
   22.6610    6.8188    0.0000 P   0  0
   22.3671    6.3092    0.0000 O   0  0
   22.6610    7.4265    0.0000 O   0  0
   19.7475    5.6673    0.0000 C   0  0
   19.7475    5.0000    0.0000 O   0  0
   19.1705    6.0007    0.0000 C   0  0
   18.5892    5.6673    0.0000 C   0  0
   18.0076    6.0006    0.0000 C   0  0
   17.4259    5.6673    0.0000 C   0  0
   16.8443    6.0006    0.0000 C   0  0
   16.2627    5.6673    0.0000 C   0  0
   15.6810    6.0006    0.0000 C   0  0
   15.0994    5.6673    0.0000 C   0  0
   14.5178    6.0006    0.0000 C   0  0
   13.9361    5.6673    0.0000 C   0  0
   13.3545    6.0006    0.0000 C   0  0
   12.7729    5.6673    0.0000 C   0  0
   12.1912    6.0006    0.0000 C   0  0
   11.6096    5.6673    0.0000 C   0  0
   11.0280    6.0006    0.0000 C   0  0
   10.4463    5.6673    0.0000 C   0  0
    9.8647    6.0006    0.0000 C   0  0
    9.2831    5.6673    0.0000 C   0  0
    8.7014    6.0006    0.0000 C   0  0
    8.1198    5.6673    0.0000 C   0  0
    7.5382    6.0006    0.0000 C   0  0
    6.9565    5.6673    0.0000 C   0  0
    6.3749    6.0006    0.0000 C   0  0
   17.7959    6.9186    0.0000 C   0  0
   17.2143    6.5854    0.0000 C   0  0
   16.6327    6.9186    0.0000 C   0  0
   16.0510    6.5854    0.0000 C   0  0
   15.4694    6.9186    0.0000 C   0  0
   14.8878    6.5854    0.0000 C   0  0
   14.3061    6.9186    0.0000 C   0  0
   13.7245    6.5854    0.0000 C   0  0
   13.1429    6.9186    0.0000 C   0  0
   12.5612    6.5854    0.0000 C   0  0
   11.9796    6.9186    0.0000 C   0  0
   11.3980    6.5854    0.0000 C   0  0
   10.8163    6.9186    0.0000 C   0  0
   10.2347    6.5854    0.0000 C   0  0
    9.6531    6.9186    0.0000 C   0  0
    9.0714    6.5854    0.0000 C   0  0
    8.4898    6.9186    0.0000 C   0  0
    7.9082    6.5854    0.0000 C   0  0
    7.3265    6.9186    0.0000 C   0  0
    6.7449    6.5854    0.0000 C   0  0
    6.1633    6.9186    0.0000 C   0  0
    5.5816    6.5854    0.0000 C   0  0
    5.0000    6.9186    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010276

> <Synonyms>
LMGP02010276

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010276

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26673

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010277

> <Synonyms>
LMGP02010277

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010277

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26674

> <Molecular_Formula>
C51H102NO8P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.734306

$$$$

  SciTegic01210910592D

 62 61  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010278

> <Synonyms>
LMGP02010278

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010278

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <MMDid>
26675

> <Molecular_Formula>
C52H104NO8P

> <H_Count>
104

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.749956

$$$$

  SciTegic01210910592D

 63 62  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
    8.0316    5.9723    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010279

> <Synonyms>
LMGP02010279

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010279

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26676

> <Molecular_Formula>
C53H106NO8P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.765606

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
    8.0316    5.9723    0.0000 C   0  0
    7.4665    5.6484    0.0000 C   0  0
    6.9013    5.9723    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010280

> <Synonyms>
LMGP02010280

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010280

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26677

> <Molecular_Formula>
C55H110NO8P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
943.796906

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   14.0254    6.9518    0.0000 C   0  0
   13.3150    7.3607    0.0000 C   0  0
   12.6044    6.9518    0.0000 O   0  0
   11.8942    7.3607    0.0000 C   0  0
   11.8942    8.1819    0.0000 O   0  0
   13.6148    6.2414    0.0000 O   0  0
   11.1839    6.9518    0.0000 C   0  0
   14.7360    7.3620    0.0000 C   0  0
   15.4465    6.9518    0.0000 O   0  0
   17.2054    6.9347    0.0000 O   0  0
   17.9159    6.5244    0.0000 C   0  0
   18.6265    6.9347    0.0000 C   0  0
   19.3370    6.5244    0.0000 N   0  0
   16.4574    7.2392    0.0000 P   0  0
   16.0955    6.6118    0.0000 O   0  0
   16.4574    7.9873    0.0000 O   0  0
   12.8706    5.8215    0.0000 C   0  0
   12.8706    5.0000    0.0000 O   0  0
   12.1602    6.2319    0.0000 C   0  0
   11.4445    5.8215    0.0000 C   0  0
   10.7285    6.2318    0.0000 C   0  0
   10.0124    5.8215    0.0000 C   0  0
    9.2964    6.2318    0.0000 C   0  0
    8.5803    5.8215    0.0000 C   0  0
    7.8642    6.2318    0.0000 C   0  0
    7.1482    5.8215    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7161    5.8215    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   10.4679    7.3620    0.0000 C   0  0
    9.7518    6.9518    0.0000 C   0  0
    9.0358    7.3620    0.0000 C   0  0
    8.3197    6.9518    0.0000 C   0  0
    7.6037    7.3620    0.0000 C   0  0
    6.8876    6.9518    0.0000 C   0  0
    6.1716    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010281

> <Synonyms>
LMGP02010281

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010281

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26678

> <Molecular_Formula>
C26H52NO8P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.343056

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   14.7414    6.9517    0.0000 C   0  0
   14.0310    7.3607    0.0000 C   0  0
   13.3204    6.9517    0.0000 O   0  0
   12.6101    7.3607    0.0000 C   0  0
   12.6101    8.1819    0.0000 O   0  0
   14.3307    6.2414    0.0000 O   0  0
   11.8999    6.9517    0.0000 C   0  0
   15.4520    7.3620    0.0000 C   0  0
   16.1624    6.9517    0.0000 O   0  0
   17.9213    6.9346    0.0000 O   0  0
   18.6318    6.5244    0.0000 C   0  0
   19.3424    6.9346    0.0000 C   0  0
   20.0529    6.5244    0.0000 N   0  0
   17.1734    7.2392    0.0000 P   0  0
   16.8115    6.6118    0.0000 O   0  0
   17.1734    7.9872    0.0000 O   0  0
   13.5866    5.8215    0.0000 C   0  0
   13.5866    5.0000    0.0000 O   0  0
   12.8762    6.2319    0.0000 C   0  0
   12.1605    5.8215    0.0000 C   0  0
   11.4445    6.2318    0.0000 C   0  0
   10.7284    5.8215    0.0000 C   0  0
   10.0124    6.2318    0.0000 C   0  0
    9.2963    5.8215    0.0000 C   0  0
    8.5803    6.2318    0.0000 C   0  0
    7.8642    5.8215    0.0000 C   0  0
    7.1482    6.2318    0.0000 C   0  0
    6.4321    5.8215    0.0000 C   0  0
    5.7161    6.2318    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   11.1839    7.3620    0.0000 C   0  0
   10.4678    6.9517    0.0000 C   0  0
    9.7518    7.3620    0.0000 C   0  0
    9.0357    6.9517    0.0000 C   0  0
    8.3197    7.3620    0.0000 C   0  0
    7.6036    6.9517    0.0000 C   0  0
    6.8876    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010282

> <Synonyms>
LMGP02010282

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010282

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26679

> <Molecular_Formula>
C27H54NO8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.358706

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   15.4573    6.9517    0.0000 C   0  0
   14.7470    7.3607    0.0000 C   0  0
   14.0364    6.9517    0.0000 O   0  0
   13.3261    7.3607    0.0000 C   0  0
   13.3261    8.1818    0.0000 O   0  0
   15.0467    6.2413    0.0000 O   0  0
   12.6158    6.9517    0.0000 C   0  0
   16.1679    7.3620    0.0000 C   0  0
   16.8784    6.9517    0.0000 O   0  0
   18.6373    6.9346    0.0000 O   0  0
   19.3477    6.5244    0.0000 C   0  0
   20.0583    6.9346    0.0000 C   0  0
   20.7688    6.5244    0.0000 N   0  0
   17.8893    7.2391    0.0000 P   0  0
   17.5274    6.6118    0.0000 O   0  0
   17.8893    7.9872    0.0000 O   0  0
   14.3025    5.8215    0.0000 C   0  0
   14.3025    5.0000    0.0000 O   0  0
   13.5921    6.2319    0.0000 C   0  0
   12.8765    5.8215    0.0000 C   0  0
   12.1604    6.2318    0.0000 C   0  0
   11.4444    5.8215    0.0000 C   0  0
   10.7284    6.2318    0.0000 C   0  0
   10.0123    5.8215    0.0000 C   0  0
    9.2963    6.2318    0.0000 C   0  0
    8.5802    5.8215    0.0000 C   0  0
    7.8642    6.2318    0.0000 C   0  0
    7.1481    5.8215    0.0000 C   0  0
    6.4321    6.2318    0.0000 C   0  0
    5.7160    5.8215    0.0000 C   0  0
    5.0000    6.2318    0.0000 C   0  0
   11.8999    7.3620    0.0000 C   0  0
   11.1838    6.9517    0.0000 C   0  0
   10.4678    7.3620    0.0000 C   0  0
    9.7518    6.9517    0.0000 C   0  0
    9.0357    7.3620    0.0000 C   0  0
    8.3197    6.9517    0.0000 C   0  0
    7.6036    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010283

> <Synonyms>
LMGP02010283

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010283

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26680

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   16.1733    6.9517    0.0000 C   0  0
   15.4629    7.3606    0.0000 C   0  0
   14.7523    6.9517    0.0000 O   0  0
   14.0421    7.3606    0.0000 C   0  0
   14.0421    8.1818    0.0000 O   0  0
   15.7627    6.2413    0.0000 O   0  0
   13.3318    6.9517    0.0000 C   0  0
   16.8839    7.3619    0.0000 C   0  0
   17.5943    6.9517    0.0000 O   0  0
   19.3532    6.9346    0.0000 O   0  0
   20.0637    6.5244    0.0000 C   0  0
   20.7742    6.9346    0.0000 C   0  0
   21.4847    6.5244    0.0000 N   0  0
   18.6052    7.2391    0.0000 P   0  0
   18.2433    6.6118    0.0000 O   0  0
   18.6052    7.9872    0.0000 O   0  0
   15.0185    5.8215    0.0000 C   0  0
   15.0185    5.0000    0.0000 O   0  0
   14.3081    6.2319    0.0000 C   0  0
   13.5925    5.8215    0.0000 C   0  0
   12.8764    6.2318    0.0000 C   0  0
   12.1604    5.8215    0.0000 C   0  0
   11.4443    6.2318    0.0000 C   0  0
   10.7283    5.8215    0.0000 C   0  0
   10.0123    6.2318    0.0000 C   0  0
    9.2962    5.8215    0.0000 C   0  0
    8.5802    6.2318    0.0000 C   0  0
    7.8642    5.8215    0.0000 C   0  0
    7.1481    6.2318    0.0000 C   0  0
    6.4321    5.8215    0.0000 C   0  0
    5.7160    6.2318    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   12.6159    7.3619    0.0000 C   0  0
   11.8998    6.9517    0.0000 C   0  0
   11.1838    7.3619    0.0000 C   0  0
   10.4677    6.9517    0.0000 C   0  0
    9.7517    7.3619    0.0000 C   0  0
    9.0357    6.9517    0.0000 C   0  0
    8.3196    7.3619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010284

> <Synonyms>
LMGP02010284

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010284

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26681

> <Molecular_Formula>
C29H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.390006

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   12.8541    6.9518    0.0000 C   0  0
   12.1437    7.3608    0.0000 C   0  0
   11.4331    6.9518    0.0000 O   0  0
   10.7228    7.3608    0.0000 C   0  0
   10.7228    8.1820    0.0000 O   0  0
   12.4435    6.2414    0.0000 O   0  0
   10.0125    6.9518    0.0000 C   0  0
   13.5647    7.3621    0.0000 C   0  0
   14.2753    6.9518    0.0000 O   0  0
   16.0342    6.9347    0.0000 O   0  0
   16.7447    6.5245    0.0000 C   0  0
   17.4554    6.9347    0.0000 C   0  0
   18.1659    6.5245    0.0000 N   0  0
   15.2862    7.2392    0.0000 P   0  0
   14.9243    6.6119    0.0000 O   0  0
   15.2862    7.9874    0.0000 O   0  0
   11.6992    5.8215    0.0000 C   0  0
   11.6992    5.0000    0.0000 O   0  0
   10.9888    6.2320    0.0000 C   0  0
   10.2731    5.8215    0.0000 C   0  0
    9.5571    6.2319    0.0000 C   0  0
    8.8410    5.8215    0.0000 C   0  0
    8.1249    6.2319    0.0000 C   0  0
    7.4088    5.8215    0.0000 C   0  0
    6.6927    6.2319    0.0000 C   0  0
    5.9767    5.8215    0.0000 C   0  0
    9.2965    7.3621    0.0000 C   0  0
    8.5804    6.9518    0.0000 C   0  0
    7.8643    7.3621    0.0000 C   0  0
    7.1482    6.9518    0.0000 C   0  0
    6.4322    7.3621    0.0000 C   0  0
    5.7161    6.9518    0.0000 C   0  0
    5.0000    7.3621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010285

> <Synonyms>
LMGP02010285

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010285

> <Canonical_Smiles>
CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC

> <MMDid>
26682

> <Molecular_Formula>
C23H46NO8P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.296106

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
   20.8075    6.5406    0.0000 C   0  0
   20.2468    6.8633    0.0000 C   0  0
   19.6859    6.5406    0.0000 O   0  0
   19.1253    6.8633    0.0000 C   0  0
   19.1253    7.5115    0.0000 O   0  0
   20.4834    5.9798    0.0000 O   0  0
   18.5646    6.5406    0.0000 C   0  0
   21.3684    6.8644    0.0000 C   0  0
   21.9292    6.5406    0.0000 O   0  0
   23.3175    6.5270    0.0000 O   0  0
   23.8783    6.2032    0.0000 C   0  0
   24.4392    6.5270    0.0000 C   0  0
   25.0000    6.2032    0.0000 N   0  0
   22.7271    6.7674    0.0000 P   0  0
   22.4415    6.2722    0.0000 O   0  0
   22.7271    7.3579    0.0000 O   0  0
   19.8960    5.6484    0.0000 C   0  0
   19.8960    5.0000    0.0000 O   0  0
   19.3352    5.9724    0.0000 C   0  0
   18.7704    5.6484    0.0000 C   0  0
   18.2052    5.9723    0.0000 C   0  0
   17.6400    5.6484    0.0000 C   0  0
   17.0748    5.9723    0.0000 C   0  0
   16.5096    5.6484    0.0000 C   0  0
   15.9444    5.9723    0.0000 C   0  0
   15.3792    5.6484    0.0000 C   0  0
   14.8140    5.9723    0.0000 C   0  0
   14.2488    5.6484    0.0000 C   0  0
   13.6836    5.9723    0.0000 C   0  0
   13.1184    5.6484    0.0000 C   0  0
   12.5532    5.9723    0.0000 C   0  0
   11.9880    5.6484    0.0000 C   0  0
   11.4228    5.9723    0.0000 C   0  0
   10.8576    5.6484    0.0000 C   0  0
   10.2924    5.9723    0.0000 C   0  0
    9.7272    5.6484    0.0000 C   0  0
    9.1620    5.9723    0.0000 C   0  0
    8.5968    5.6484    0.0000 C   0  0
    8.0316    5.9723    0.0000 C   0  0
    7.4665    5.6484    0.0000 C   0  0
   17.9995    6.8644    0.0000 C   0  0
   17.4343    6.5406    0.0000 C   0  0
   16.8691    6.8644    0.0000 C   0  0
   16.3039    6.5406    0.0000 C   0  0
   15.7387    6.8644    0.0000 C   0  0
   15.1735    6.5406    0.0000 C   0  0
   14.6083    6.8644    0.0000 C   0  0
   14.0431    6.5406    0.0000 C   0  0
   13.4779    6.8644    0.0000 C   0  0
   12.9127    6.5406    0.0000 C   0  0
   12.3475    6.8644    0.0000 C   0  0
   11.7823    6.5406    0.0000 C   0  0
   11.2172    6.8644    0.0000 C   0  0
   10.6520    6.5406    0.0000 C   0  0
   10.0868    6.8644    0.0000 C   0  0
    9.5216    6.5406    0.0000 C   0  0
    8.9564    6.8644    0.0000 C   0  0
    8.3912    6.5406    0.0000 C   0  0
    7.8260    6.8644    0.0000 C   0  0
    7.2608    6.5406    0.0000 C   0  0
    6.6956    6.8644    0.0000 C   0  0
    6.1304    6.5406    0.0000 C   0  0
    5.5652    6.8644    0.0000 C   0  0
    5.0000    6.5406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010286

> <Synonyms>
LMGP02010286

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010286

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCC

> <MMDid>
26683

> <Molecular_Formula>
C54H108NO8P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.781256

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   16.4337    6.9517    0.0000 C   0  0
   15.7234    7.3606    0.0000 C   0  0
   15.0128    6.9517    0.0000 O   0  0
   14.3025    7.3606    0.0000 C   0  0
   14.3025    8.1818    0.0000 O   0  0
   16.0231    6.2413    0.0000 O   0  0
   13.5923    6.9517    0.0000 C   0  0
   17.1443    7.3619    0.0000 C   0  0
   17.8548    6.9517    0.0000 O   0  0
   19.6136    6.9346    0.0000 O   0  0
   20.3241    6.5244    0.0000 C   0  0
   21.0346    6.9346    0.0000 C   0  0
   21.7451    6.5244    0.0000 N   0  0
   18.8657    7.2391    0.0000 P   0  0
   18.5038    6.6118    0.0000 O   0  0
   18.8657    7.9871    0.0000 O   0  0
   15.2789    5.8214    0.0000 C   0  0
   15.2789    5.0000    0.0000 O   0  0
   14.5686    6.2319    0.0000 C   0  0
   13.8529    5.8214    0.0000 C   0  0
   13.1369    6.2318    0.0000 C   0  0
   12.4209    5.8214    0.0000 C   0  0
   11.7048    6.2318    0.0000 C   0  0
   10.9888    5.8214    0.0000 C   0  0
   10.2728    6.2318    0.0000 C   0  0
    9.5567    5.8214    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
    8.1247    5.8214    0.0000 C   0  0
    7.4087    6.2318    0.0000 C   0  0
   12.8764    7.3619    0.0000 C   0  0
   12.1603    6.9517    0.0000 C   0  0
   11.4443    7.3619    0.0000 C   0  0
   10.7283    6.9517    0.0000 C   0  0
   10.0122    7.3619    0.0000 C   0  0
    9.2962    6.9517    0.0000 C   0  0
    8.5802    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4321    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010289

> <Synonyms>
LMGP02010289

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010289

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

> <MMDid>
26684

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8654    6.9516    0.0000 C   0  0
   17.1550    7.3605    0.0000 C   0  0
   16.4445    6.9516    0.0000 O   0  0
   15.7343    7.3605    0.0000 C   0  0
   15.7343    8.1817    0.0000 O   0  0
   17.4548    6.2413    0.0000 O   0  0
   15.0240    6.9516    0.0000 C   0  0
   18.5759    7.3618    0.0000 C   0  0
   19.2864    6.9516    0.0000 O   0  0
   21.0452    6.9345    0.0000 O   0  0
   21.7556    6.5243    0.0000 C   0  0
   22.4661    6.9345    0.0000 C   0  0
   23.1766    6.5243    0.0000 N   0  0
   20.2972    7.2390    0.0000 P   0  0
   19.9353    6.6117    0.0000 O   0  0
   20.2972    7.9870    0.0000 O   0  0
   16.7106    5.8214    0.0000 C   0  0
   16.7106    5.0000    0.0000 O   0  0
   16.0003    6.2318    0.0000 C   0  0
   15.2847    5.8214    0.0000 C   0  0
   14.5687    6.2317    0.0000 C   0  0
   13.8526    5.8214    0.0000 C   0  0
   13.1366    6.2317    0.0000 C   0  0
   12.4206    5.8214    0.0000 C   0  0
   11.7046    6.2317    0.0000 C   0  0
   10.9886    5.8214    0.0000 C   0  0
   10.2726    6.2317    0.0000 C   0  0
    9.5566    5.8214    0.0000 C   0  0
    8.8406    6.2317    0.0000 C   0  0
    8.1246    5.8214    0.0000 C   0  0
    7.4086    6.2317    0.0000 C   0  0
    6.6926    5.8214    0.0000 C   0  0
   14.3081    7.3618    0.0000 C   0  0
   13.5921    6.9516    0.0000 C   0  0
   12.8761    7.3618    0.0000 C   0  0
   12.1601    6.9516    0.0000 C   0  0
   11.4441    7.3618    0.0000 C   0  0
   10.7281    6.9516    0.0000 C   0  0
   10.0121    7.3618    0.0000 C   0  0
    9.2961    6.9516    0.0000 C   0  0
    8.5800    7.3618    0.0000 C   0  0
    7.8640    6.9516    0.0000 C   0  0
    7.1480    7.3618    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3618    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010296

> <Synonyms>
LMGP02010296

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010296

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26685

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   17.8656    6.9516    0.0000 C   0  0
   17.1552    7.3606    0.0000 C   0  0
   16.4447    6.9516    0.0000 O   0  0
   15.7344    7.3606    0.0000 C   0  0
   15.7344    8.1817    0.0000 O   0  0
   17.4549    6.2413    0.0000 O   0  0
   15.0242    6.9516    0.0000 C   0  0
   18.5761    7.3619    0.0000 C   0  0
   19.2865    6.9516    0.0000 O   0  0
   21.0454    6.9345    0.0000 O   0  0
   21.7558    6.5243    0.0000 C   0  0
   22.4664    6.9345    0.0000 C   0  0
   23.1768    6.5243    0.0000 N   0  0
   20.2974    7.2390    0.0000 P   0  0
   19.9355    6.6117    0.0000 O   0  0
   20.2974    7.9871    0.0000 O   0  0
   16.7108    5.8214    0.0000 C   0  0
   16.7108    5.0000    0.0000 O   0  0
   16.0004    6.2318    0.0000 C   0  0
   15.2848    5.8214    0.0000 C   0  0
   14.5688    6.2317    0.0000 C   0  0
   13.8528    5.8214    0.0000 C   0  0
   13.1367    6.2317    0.0000 C   0  0
   12.4207    5.8214    0.0000 C   0  0
   11.7047    6.2317    0.0000 C   0  0
   10.9887    5.8214    0.0000 C   0  0
   10.2727    6.2317    0.0000 C   0  0
    9.5567    5.8214    0.0000 C   0  0
    8.8406    6.2317    0.0000 C   0  0
    8.1246    5.8214    0.0000 C   0  0
   14.3082    7.3619    0.0000 C   0  0
   13.5922    6.9516    0.0000 C   0  0
   12.8762    7.3619    0.0000 C   0  0
   12.1602    6.9516    0.0000 C   0  0
   11.4442    7.3619    0.0000 C   0  0
   10.7281    6.9516    0.0000 C   0  0
   10.0121    7.3619    0.0000 C   0  0
    9.2961    6.9516    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9516    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4320    6.9516    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010298

> <Synonyms>
LMGP02010298

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010298

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC

> <MMDid>
26686

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3342    6.9566    0.0000 C   0  0
   18.6221    7.3666    0.0000 C   0  0
   17.9097    6.9566    0.0000 O   0  0
   17.1976    7.3666    0.0000 C   0  0
   17.1976    8.1899    0.0000 O   0  0
   18.9226    6.2445    0.0000 O   0  0
   16.4856    6.9566    0.0000 C   0  0
   20.0466    7.3679    0.0000 C   0  0
   20.7589    6.9566    0.0000 O   0  0
   22.5222    6.9395    0.0000 O   0  0
   23.2345    6.5282    0.0000 C   0  0
   23.9468    6.9395    0.0000 C   0  0
   24.6591    6.5282    0.0000 N   0  0
   21.7723    7.2448    0.0000 P   0  0
   21.4095    6.6159    0.0000 O   0  0
   21.7723    7.9947    0.0000 O   0  0
   18.1765    5.8235    0.0000 C   0  0
   18.1765    5.0000    0.0000 O   0  0
   17.4643    6.2350    0.0000 C   0  0
   16.7469    5.8235    0.0000 C   0  0
   16.0290    6.2349    0.0000 C   0  0
   15.3112    5.8235    0.0000 C   0  0
   14.5933    6.2349    0.0000 C   0  0
   13.8755    5.8235    0.0000 C   0  0
   13.1576    6.2349    0.0000 C   0  0
   12.4398    5.8235    0.0000 C   0  0
   11.7219    6.2349    0.0000 C   0  0
   11.0040    5.8235    0.0000 C   0  0
   10.2862    6.2349    0.0000 C   0  0
    9.5683    5.8235    0.0000 C   0  0
    8.8505    5.8235    0.0000 C   0  0
    8.1326    6.2349    0.0000 C   0  0
    7.4148    5.8235    0.0000 C   0  0
    6.6969    6.2349    0.0000 C   0  0
    5.9791    5.8235    0.0000 C   0  0
   15.7678    7.3679    0.0000 C   0  0
   15.0499    6.9566    0.0000 C   0  0
   14.3321    7.3679    0.0000 C   0  0
   13.6142    6.9566    0.0000 C   0  0
   12.8964    7.3679    0.0000 C   0  0
   12.1785    6.9566    0.0000 C   0  0
   11.4607    7.3679    0.0000 C   0  0
   10.7428    6.9566    0.0000 C   0  0
   10.0250    7.3679    0.0000 C   0  0
    9.3071    6.9566    0.0000 C   0  0
    8.5893    7.3679    0.0000 C   0  0
    7.8714    6.9566    0.0000 C   0  0
    7.1536    7.3679    0.0000 C   0  0
    6.4357    6.9566    0.0000 C   0  0
    5.7179    7.3679    0.0000 C   0  0
    5.0000    6.9566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010299

> <Synonyms>
LMGP02010299

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010299

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
26687

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   20.5074    6.6508    0.0000 C   0  0
   19.9065    6.9967    0.0000 C   0  0
   19.3055    6.6508    0.0000 O   0  0
   18.7047    6.9967    0.0000 C   0  0
   18.7047    7.6913    0.0000 O   0  0
   20.1601    6.0500    0.0000 O   0  0
   18.1039    6.6508    0.0000 C   0  0
   21.1084    6.9978    0.0000 C   0  0
   21.7094    6.6508    0.0000 O   0  0
   23.1971    6.6364    0.0000 O   0  0
   23.7980    6.2894    0.0000 C   0  0
   24.3991    6.6364    0.0000 C   0  0
   25.0000    6.2894    0.0000 N   0  0
   22.5644    6.8939    0.0000 P   0  0
   22.2583    6.3633    0.0000 O   0  0
   22.5644    7.5267    0.0000 O   0  0
   19.5306    5.6948    0.0000 C   0  0
   19.5306    5.0000    0.0000 O   0  0
   18.9297    6.0420    0.0000 C   0  0
   18.3244    5.6948    0.0000 C   0  0
   17.7188    6.0419    0.0000 C   0  0
   17.1131    5.6948    0.0000 C   0  0
   16.5075    6.0419    0.0000 C   0  0
   15.9018    5.6948    0.0000 C   0  0
   15.2961    6.0419    0.0000 C   0  0
   14.6905    5.6948    0.0000 C   0  0
   14.0848    6.0419    0.0000 C   0  0
   13.4792    5.6948    0.0000 C   0  0
   12.8735    6.0419    0.0000 C   0  0
   12.2679    5.6948    0.0000 C   0  0
   11.6622    6.0419    0.0000 C   0  0
   11.0566    5.6948    0.0000 C   0  0
   10.4509    6.0419    0.0000 C   0  0
    9.8452    5.6948    0.0000 C   0  0
    9.2396    6.0419    0.0000 C   0  0
    8.6339    5.6948    0.0000 C   0  0
    8.0283    6.0419    0.0000 C   0  0
    7.4226    5.6948    0.0000 C   0  0
    6.8170    6.0419    0.0000 C   0  0
    6.2113    5.6948    0.0000 C   0  0
    5.6057    6.0419    0.0000 C   0  0
    5.0000    5.6948    0.0000 C   0  0
   17.4984    6.9978    0.0000 C   0  0
   16.8927    6.6508    0.0000 C   0  0
   16.2871    6.9978    0.0000 C   0  0
   15.6814    6.6508    0.0000 C   0  0
   15.0757    6.9978    0.0000 C   0  0
   14.4701    6.6508    0.0000 C   0  0
   13.8644    6.9978    0.0000 C   0  0
   13.2588    6.6508    0.0000 C   0  0
   12.6531    6.9978    0.0000 C   0  0
   12.0475    6.6508    0.0000 C   0  0
   11.4418    6.9978    0.0000 C   0  0
   10.8362    6.6508    0.0000 C   0  0
   10.2305    6.9978    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  7 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010300

> <Synonyms>
LMGP02010300

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010300

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26688

> <Molecular_Formula>
C45H90NO8P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.640406

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.3342    6.9566    0.0000 C   0  0  1  0  0  0
   18.6221    7.3666    0.0000 C   0  0
   17.9097    6.9566    0.0000 O   0  0
   17.1976    7.3666    0.0000 C   0  0
   17.1976    8.1899    0.0000 O   0  0
   18.9226    6.2445    0.0000 O   0  0
   16.4856    6.9566    0.0000 C   0  0
   20.0466    7.3679    0.0000 C   0  0
   20.7589    6.9566    0.0000 O   0  0
   22.5222    6.9395    0.0000 O   0  0
   23.2345    6.5282    0.0000 C   0  0
   23.9468    6.9395    0.0000 C   0  0
   24.6591    6.5282    0.0000 N   0  0
   21.7723    7.2448    0.0000 P   0  0
   21.4095    6.6159    0.0000 O   0  0
   21.7723    7.9947    0.0000 O   0  0
   18.1765    5.8235    0.0000 C   0  0
   18.1765    5.0000    0.0000 O   0  0
   17.4643    6.2350    0.0000 C   0  0
   16.7469    5.8235    0.0000 C   0  0
   16.0290    6.2349    0.0000 C   0  0
   15.3112    5.8235    0.0000 C   0  0
   14.5933    6.2349    0.0000 C   0  0
   13.8755    5.8235    0.0000 C   0  0
   13.1576    5.8235    0.0000 C   0  0
   12.4398    6.2349    0.0000 C   0  0
   11.7219    5.8235    0.0000 C   0  0
   11.0040    6.2349    0.0000 C   0  0
   10.2862    5.8235    0.0000 C   0  0
    9.5683    6.2349    0.0000 C   0  0
    8.8505    5.8235    0.0000 C   0  0
    8.1326    6.2349    0.0000 C   0  0
    7.4148    5.8235    0.0000 C   0  0
    6.6969    6.2349    0.0000 C   0  0
    5.9791    5.8235    0.0000 C   0  0
   15.7678    7.3679    0.0000 C   0  0
   15.0499    6.9566    0.0000 C   0  0
   14.3321    7.3679    0.0000 C   0  0
   13.6142    6.9566    0.0000 C   0  0
   12.8964    7.3679    0.0000 C   0  0
   12.1785    6.9566    0.0000 C   0  0
   11.4607    7.3679    0.0000 C   0  0
   10.7428    6.9566    0.0000 C   0  0
   10.0250    7.3679    0.0000 C   0  0
    9.3071    6.9566    0.0000 C   0  0
    8.5893    7.3679    0.0000 C   0  0
    7.8714    6.9566    0.0000 C   0  0
    7.1536    7.3679    0.0000 C   0  0
    6.4357    6.9566    0.0000 C   0  0
    5.7179    7.3679    0.0000 C   0  0
    5.0000    6.9566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010301

> <Synonyms>
LMGP02010301

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010301

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
26689

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.2177    6.7573    0.0000 C   0  0
   19.5781    7.1255    0.0000 C   0  0
   18.9384    6.7573    0.0000 O   0  0
   18.2989    7.1255    0.0000 C   0  0
   18.2989    7.8648    0.0000 O   0  0
   19.8480    6.1177    0.0000 O   0  0
   17.6594    6.7573    0.0000 C   0  0
   20.8575    7.1266    0.0000 C   0  0
   21.4972    6.7573    0.0000 O   0  0
   23.0808    6.7419    0.0000 O   0  0
   23.7205    6.3725    0.0000 C   0  0
   24.3603    6.7419    0.0000 C   0  0
   25.0000    6.3725    0.0000 N   0  0
   22.4074    7.0160    0.0000 P   0  0
   22.0816    6.4512    0.0000 O   0  0
   22.4074    7.6896    0.0000 O   0  0
   19.1780    5.7396    0.0000 C   0  0
   19.1780    5.0000    0.0000 O   0  0
   18.5384    6.1092    0.0000 C   0  0
   17.8940    5.7396    0.0000 C   0  0
   17.2493    6.1091    0.0000 C   0  0
   16.6046    5.7396    0.0000 C   0  0
   15.9599    6.1091    0.0000 C   0  0
   15.3152    5.7396    0.0000 C   0  0
   14.6705    6.1091    0.0000 C   0  0
   14.0258    5.7396    0.0000 C   0  0
   13.3811    6.1091    0.0000 C   0  0
   12.7364    5.7396    0.0000 C   0  0
   12.0917    6.1091    0.0000 C   0  0
   11.4470    5.7396    0.0000 C   0  0
   10.8023    6.1091    0.0000 C   0  0
   10.1576    5.7396    0.0000 C   0  0
    9.5129    6.1091    0.0000 C   0  0
    8.8682    5.7396    0.0000 C   0  0
    8.2235    6.1091    0.0000 C   0  0
    7.5788    5.7396    0.0000 C   0  0
    6.9341    6.1091    0.0000 C   0  0
    6.2894    5.7396    0.0000 C   0  0
    5.6447    6.1091    0.0000 C   0  0
    5.0000    5.7396    0.0000 C   0  0
   17.0147    7.1266    0.0000 C   0  0
   16.3700    6.7573    0.0000 C   0  0
   15.7253    7.1266    0.0000 C   0  0
   15.0806    6.7573    0.0000 C   0  0
   14.4359    7.1266    0.0000 C   0  0
   13.7912    6.7573    0.0000 C   0  0
   13.1465    7.1266    0.0000 C   0  0
   12.5018    6.7573    0.0000 C   0  0
   11.8571    7.1266    0.0000 C   0  0
   11.2124    6.7573    0.0000 C   0  0
   10.5677    7.1266    0.0000 C   0  0
    9.9230    6.7573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010303

> <Synonyms>
LMGP02010303

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010303

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26690

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   20.0585    6.8158    0.0000 C   0  0
   19.3976    7.1963    0.0000 C   0  0
   18.7365    6.8158    0.0000 O   0  0
   18.0757    7.1963    0.0000 C   0  0
   18.0757    7.9602    0.0000 O   0  0
   19.6764    6.1549    0.0000 O   0  0
   17.4148    6.8158    0.0000 C   0  0
   20.7195    7.1975    0.0000 C   0  0
   21.3805    6.8158    0.0000 O   0  0
   23.0169    6.7999    0.0000 O   0  0
   23.6779    6.4182    0.0000 C   0  0
   24.3390    6.7999    0.0000 C   0  0
   25.0000    6.4182    0.0000 N   0  0
   22.3210    7.0832    0.0000 P   0  0
   21.9844    6.4995    0.0000 O   0  0
   22.3210    7.7792    0.0000 O   0  0
   18.9841    5.7643    0.0000 C   0  0
   18.9841    5.0000    0.0000 O   0  0
   18.3232    6.1461    0.0000 C   0  0
   17.6573    5.7643    0.0000 C   0  0
   16.9912    6.1460    0.0000 C   0  0
   16.3250    5.7643    0.0000 C   0  0
   15.6588    6.1460    0.0000 C   0  0
   14.9926    5.7643    0.0000 C   0  0
   14.3265    6.1460    0.0000 C   0  0
   13.6603    5.7643    0.0000 C   0  0
   12.9941    6.1460    0.0000 C   0  0
   12.3279    5.7643    0.0000 C   0  0
   11.6618    6.1460    0.0000 C   0  0
   10.9956    5.7643    0.0000 C   0  0
   10.3294    6.1460    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9971    6.1460    0.0000 C   0  0
    8.3309    5.7643    0.0000 C   0  0
    7.6647    6.1460    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3324    6.1460    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1460    0.0000 C   0  0
   16.7488    7.1975    0.0000 C   0  0
   16.0826    6.8158    0.0000 C   0  0
   15.4164    7.1975    0.0000 C   0  0
   14.7502    6.8158    0.0000 C   0  0
   14.0841    7.1975    0.0000 C   0  0
   13.4179    6.8158    0.0000 C   0  0
   12.7517    7.1975    0.0000 C   0  0
   12.0855    6.8158    0.0000 C   0  0
   11.4193    7.1975    0.0000 C   0  0
   10.7532    6.8158    0.0000 C   0  0
   10.0870    7.1975    0.0000 C   0  0
    9.4208    6.8158    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010304

> <Synonyms>
LMGP02010304

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010304

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26691

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.8882    6.8784    0.0000 C   0  0
   19.2045    7.2719    0.0000 C   0  0
   18.5206    6.8784    0.0000 O   0  0
   17.8371    7.2719    0.0000 C   0  0
   17.8371    8.0622    0.0000 O   0  0
   19.4930    6.1947    0.0000 O   0  0
   17.1535    6.8784    0.0000 C   0  0
   20.5721    7.2732    0.0000 C   0  0
   21.2558    6.8784    0.0000 O   0  0
   22.9486    6.8619    0.0000 O   0  0
   23.6324    6.4671    0.0000 C   0  0
   24.3162    6.8619    0.0000 C   0  0
   25.0000    6.4671    0.0000 N   0  0
   22.2287    7.1550    0.0000 P   0  0
   21.8804    6.5512    0.0000 O   0  0
   22.2287    7.8749    0.0000 O   0  0
   18.7768    5.7906    0.0000 C   0  0
   18.7768    5.0000    0.0000 O   0  0
   18.0931    6.1856    0.0000 C   0  0
   17.4043    5.7906    0.0000 C   0  0
   16.7152    6.1855    0.0000 C   0  0
   16.0261    5.7906    0.0000 C   0  0
   15.3370    6.1855    0.0000 C   0  0
   14.6478    5.7906    0.0000 C   0  0
   13.9587    6.1855    0.0000 C   0  0
   13.2696    5.7906    0.0000 C   0  0
   12.5804    6.1855    0.0000 C   0  0
   11.8913    5.7906    0.0000 C   0  0
   11.2022    6.1855    0.0000 C   0  0
   10.5130    5.7906    0.0000 C   0  0
    9.8239    6.1855    0.0000 C   0  0
    9.1348    5.7906    0.0000 C   0  0
    8.4457    6.1855    0.0000 C   0  0
    7.7565    5.7906    0.0000 C   0  0
    7.0674    6.1855    0.0000 C   0  0
    6.3783    5.7906    0.0000 C   0  0
    5.6891    6.1855    0.0000 C   0  0
    5.0000    5.7906    0.0000 C   0  0
   16.4644    7.2732    0.0000 C   0  0
   15.7753    6.8784    0.0000 C   0  0
   15.0862    7.2732    0.0000 C   0  0
   14.3971    6.8784    0.0000 C   0  0
   13.7079    7.2732    0.0000 C   0  0
   13.0188    6.8784    0.0000 C   0  0
   12.3297    7.2732    0.0000 C   0  0
   11.6405    6.8784    0.0000 C   0  0
   10.9514    7.2732    0.0000 C   0  0
   10.2623    6.8784    0.0000 C   0  0
    9.5731    7.2732    0.0000 C   0  0
    8.8840    6.8784    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010305

> <Synonyms>
LMGP02010305

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010305

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26692

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.7058    6.9454    0.0000 C   0  0
   18.9977    7.3530    0.0000 C   0  0
   18.2894    6.9454    0.0000 O   0  0
   17.5814    7.3530    0.0000 C   0  0
   17.5814    8.1715    0.0000 O   0  0
   19.2965    6.2373    0.0000 O   0  0
   16.8735    6.9454    0.0000 C   0  0
   20.4140    7.3543    0.0000 C   0  0
   21.1222    6.9454    0.0000 O   0  0
   22.8754    6.9283    0.0000 O   0  0
   23.5836    6.5194    0.0000 C   0  0
   24.2918    6.9283    0.0000 C   0  0
   25.0000    6.5194    0.0000 N   0  0
   22.1298    7.2319    0.0000 P   0  0
   21.7691    6.6066    0.0000 O   0  0
   22.1298    7.9775    0.0000 O   0  0
   18.5547    5.8188    0.0000 C   0  0
   18.5547    5.0000    0.0000 O   0  0
   17.8466    6.2279    0.0000 C   0  0
   17.1333    5.8188    0.0000 C   0  0
   16.4196    6.2278    0.0000 C   0  0
   15.7058    5.8188    0.0000 C   0  0
   14.9921    6.2278    0.0000 C   0  0
   14.2784    5.8188    0.0000 C   0  0
   13.5647    6.2278    0.0000 C   0  0
   12.8510    5.8188    0.0000 C   0  0
   12.1372    6.2278    0.0000 C   0  0
   11.4235    5.8188    0.0000 C   0  0
   10.7098    6.2278    0.0000 C   0  0
    9.9961    5.8188    0.0000 C   0  0
    9.2823    6.2278    0.0000 C   0  0
    8.5686    5.8188    0.0000 C   0  0
    7.8549    6.2278    0.0000 C   0  0
    7.1412    5.8188    0.0000 C   0  0
    6.4274    6.2278    0.0000 C   0  0
    5.7137    5.8188    0.0000 C   0  0
    5.0000    6.2278    0.0000 C   0  0
   16.1598    7.3543    0.0000 C   0  0
   15.4461    6.9454    0.0000 C   0  0
   14.7324    7.3543    0.0000 C   0  0
   14.0187    6.9454    0.0000 C   0  0
   13.3050    7.3543    0.0000 C   0  0
   12.5912    6.9454    0.0000 C   0  0
   11.8775    7.3543    0.0000 C   0  0
   11.1638    6.9454    0.0000 C   0  0
   10.4501    7.3543    0.0000 C   0  0
    9.7363    6.9454    0.0000 C   0  0
    9.0226    7.3543    0.0000 C   0  0
    8.3089    6.9454    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010306

> <Synonyms>
LMGP02010306

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010306

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26693

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.0366    6.9516    0.0000 C   0  0
   18.3263    7.3605    0.0000 C   0  0
   17.6158    6.9516    0.0000 O   0  0
   16.9056    7.3605    0.0000 C   0  0
   16.9056    8.1816    0.0000 O   0  0
   18.6260    6.2413    0.0000 O   0  0
   16.1953    6.9516    0.0000 C   0  0
   19.7472    7.3618    0.0000 C   0  0
   20.4576    6.9516    0.0000 O   0  0
   22.2164    6.9345    0.0000 O   0  0
   22.9268    6.5243    0.0000 C   0  0
   23.6373    6.9345    0.0000 C   0  0
   24.3478    6.5243    0.0000 N   0  0
   21.4685    7.2390    0.0000 P   0  0
   21.1066    6.6117    0.0000 O   0  0
   21.4685    7.9870    0.0000 O   0  0
   17.8819    5.8214    0.0000 C   0  0
   17.8819    5.0000    0.0000 O   0  0
   17.1716    6.2318    0.0000 C   0  0
   16.4560    5.8214    0.0000 C   0  0
   15.7400    6.2317    0.0000 C   0  0
   15.0240    5.8214    0.0000 C   0  0
   14.3080    6.2317    0.0000 C   0  0
   13.5920    5.8214    0.0000 C   0  0
   12.8760    6.2317    0.0000 C   0  0
   12.1600    5.8214    0.0000 C   0  0
   11.4440    6.2317    0.0000 C   0  0
   10.7280    5.8214    0.0000 C   0  0
   10.0120    6.2317    0.0000 C   0  0
    9.2960    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   15.4794    7.3618    0.0000 C   0  0
   14.7634    6.9516    0.0000 C   0  0
   14.0474    7.3618    0.0000 C   0  0
   13.3314    6.9516    0.0000 C   0  0
   12.6154    7.3618    0.0000 C   0  0
   11.8994    6.9516    0.0000 C   0  0
   11.1834    7.3618    0.0000 C   0  0
   10.4674    6.9516    0.0000 C   0  0
    9.7514    7.3618    0.0000 C   0  0
    9.0354    6.9516    0.0000 C   0  0
    8.3194    7.3618    0.0000 C   0  0
    7.6034    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010307

> <Synonyms>
LMGP02010307

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010307

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26694

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   17.8656    6.9517    0.0000 C   0  0  1  0  0  0
   17.1553    7.3606    0.0000 C   0  0
   16.4447    6.9517    0.0000 O   0  0
   15.7345    7.3606    0.0000 C   0  0
   15.7345    8.1817    0.0000 O   0  0
   17.4550    6.2413    0.0000 O   0  0
   15.0242    6.9517    0.0000 C   0  0
   18.5762    7.3619    0.0000 C   0  0
   19.2867    6.9517    0.0000 O   0  0
   21.0455    6.9346    0.0000 O   0  0
   21.7559    6.5243    0.0000 C   0  0
   22.4665    6.9346    0.0000 C   0  0
   23.1769    6.5243    0.0000 N   0  0
   20.2975    7.2391    0.0000 P   0  0
   19.9356    6.6117    0.0000 O   0  0
   20.2975    7.9871    0.0000 O   0  0
   16.7109    5.8214    0.0000 C   0  0
   16.7109    5.0000    0.0000 O   0  0
   16.0005    6.2319    0.0000 C   0  0
   15.2849    5.8214    0.0000 C   0  0
   14.5689    6.2318    0.0000 C   0  0
   13.8528    5.8214    0.0000 C   0  0
   13.1368    6.2318    0.0000 C   0  0
   12.4208    5.8214    0.0000 C   0  0
   11.7048    6.2318    0.0000 C   0  0
   10.9887    5.8214    0.0000 C   0  0
   10.2727    6.2318    0.0000 C   0  0
    9.5567    5.8214    0.0000 C   0  0
    8.8407    6.2318    0.0000 C   0  0
   14.3083    7.3619    0.0000 C   0  0
   13.5923    6.9517    0.0000 C   0  0
   12.8763    7.3619    0.0000 C   0  0
   12.1602    6.9517    0.0000 C   0  0
   11.4442    7.3619    0.0000 C   0  0
   10.7282    6.9517    0.0000 C   0  0
   10.0122    7.3619    0.0000 C   0  0
    9.2961    6.9517    0.0000 C   0  0
    8.5801    7.3619    0.0000 C   0  0
    7.8641    6.9517    0.0000 C   0  0
    7.1481    7.3619    0.0000 C   0  0
    6.4320    6.9517    0.0000 C   0  0
    5.7160    7.3619    0.0000 C   0  0
    5.0000    6.9517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010308

> <Synonyms>
LMGP02010308

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010308

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

> <MMDid>
26695

> <Molecular_Formula>
C33H66NO8P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.452606

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.6048    6.9516    0.0000 C   0  0
   16.8945    7.3605    0.0000 C   0  0
   16.1839    6.9516    0.0000 O   0  0
   15.4737    7.3605    0.0000 C   0  0
   15.4737    8.1817    0.0000 O   0  0
   17.1942    6.2413    0.0000 O   0  0
   14.7634    6.9516    0.0000 C   0  0
   18.3153    7.3618    0.0000 C   0  0
   19.0258    6.9516    0.0000 O   0  0
   20.7846    6.9345    0.0000 O   0  0
   21.4950    6.5243    0.0000 C   0  0
   22.2055    6.9345    0.0000 C   0  0
   22.9160    6.5243    0.0000 N   0  0
   20.0366    7.2390    0.0000 P   0  0
   19.6748    6.6117    0.0000 O   0  0
   20.0366    7.9870    0.0000 O   0  0
   16.4500    5.8214    0.0000 C   0  0
   16.4500    5.0000    0.0000 O   0  0
   15.7397    6.2318    0.0000 C   0  0
   15.0241    5.8214    0.0000 C   0  0
   14.3081    6.2317    0.0000 C   0  0
   13.5921    5.8214    0.0000 C   0  0
   12.8761    6.2317    0.0000 C   0  0
   12.1601    5.8214    0.0000 C   0  0
   11.4441    6.2317    0.0000 C   0  0
   10.7281    5.8214    0.0000 C   0  0
   10.0120    6.2317    0.0000 C   0  0
    9.2960    5.8214    0.0000 C   0  0
    8.5800    6.2317    0.0000 C   0  0
    7.8640    5.8214    0.0000 C   0  0
    7.1480    6.2317    0.0000 C   0  0
    6.4320    5.8214    0.0000 C   0  0
    5.7160    6.2317    0.0000 C   0  0
    5.0000    5.8214    0.0000 C   0  0
   14.0475    7.3618    0.0000 C   0  0
   13.3315    6.9516    0.0000 C   0  0
   12.6155    7.3618    0.0000 C   0  0
   11.8995    6.9516    0.0000 C   0  0
   11.1835    7.3618    0.0000 C   0  0
   10.4675    6.9516    0.0000 C   0  0
    9.7515    7.3618    0.0000 C   0  0
    9.0355    6.9516    0.0000 C   0  0
    8.3195    7.3618    0.0000 C   0  0
    7.6035    6.9516    0.0000 C   0  0
    6.8875    7.3618    0.0000 C   0  0
    6.1715    6.9516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010309

> <Synonyms>
LMGP02010309

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010309

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26696

> <Molecular_Formula>
C36H72NO8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.499556

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3567    6.9569    0.0000 C   0  0
   17.6444    7.3669    0.0000 C   0  0
   16.9320    6.9569    0.0000 O   0  0
   16.2198    7.3669    0.0000 C   0  0
   16.2198    8.1902    0.0000 O   0  0
   17.9450    6.2446    0.0000 O   0  0
   15.5077    6.9569    0.0000 C   0  0
   19.0691    7.3682    0.0000 C   0  0
   19.7815    6.9569    0.0000 O   0  0
   21.5450    6.9397    0.0000 O   0  0
   22.2574    6.5284    0.0000 C   0  0
   22.9698    6.9397    0.0000 C   0  0
   23.6822    6.5284    0.0000 N   0  0
   20.7951    7.2450    0.0000 P   0  0
   20.4322    6.6161    0.0000 O   0  0
   20.7951    7.9951    0.0000 O   0  0
   17.1988    5.8236    0.0000 C   0  0
   17.1988    5.0000    0.0000 O   0  0
   16.4866    6.2351    0.0000 C   0  0
   15.7690    5.8236    0.0000 C   0  0
   15.0511    6.2350    0.0000 C   0  0
   14.3332    5.8236    0.0000 C   0  0
   13.6152    6.2350    0.0000 C   0  0
   12.8973    5.8236    0.0000 C   0  0
   12.1794    6.2350    0.0000 C   0  0
   11.4614    5.8236    0.0000 C   0  0
   10.7435    6.2350    0.0000 C   0  0
   10.0255    5.8236    0.0000 C   0  0
    9.3076    6.2350    0.0000 C   0  0
    8.5897    5.8236    0.0000 C   0  0
    7.8717    5.8236    0.0000 C   0  0
    7.1538    6.2350    0.0000 C   0  0
    6.4359    5.8236    0.0000 C   0  0
    5.7179    6.2350    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7898    7.3682    0.0000 C   0  0
   14.0719    6.9569    0.0000 C   0  0
   13.3540    7.3682    0.0000 C   0  0
   12.6360    6.9569    0.0000 C   0  0
   11.9181    7.3682    0.0000 C   0  0
   11.2002    6.9569    0.0000 C   0  0
   10.4822    7.3682    0.0000 C   0  0
    9.7643    6.9569    0.0000 C   0  0
    9.0464    7.3682    0.0000 C   0  0
    8.3284    6.9569    0.0000 C   0  0
    7.6105    7.3682    0.0000 C   0  0
    6.8926    6.9569    0.0000 C   0  0
    6.1746    7.3682    0.0000 C   0  0
    5.4567    6.9569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010310

> <Synonyms>
LMGP02010310

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010310

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC\C=C/CCCC

> <MMDid>
26697

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.3567    6.9569    0.0000 C   0  0  1  0  0  0
   17.6444    7.3669    0.0000 C   0  0
   16.9320    6.9569    0.0000 O   0  0
   16.2198    7.3669    0.0000 C   0  0
   16.2198    8.1902    0.0000 O   0  0
   17.9450    6.2446    0.0000 O   0  0
   15.5077    6.9569    0.0000 C   0  0
   19.0691    7.3682    0.0000 C   0  0
   19.7815    6.9569    0.0000 O   0  0
   21.5450    6.9397    0.0000 O   0  0
   22.2574    6.5284    0.0000 C   0  0
   22.9698    6.9397    0.0000 C   0  0
   23.6822    6.5284    0.0000 N   0  0
   20.7951    7.2450    0.0000 P   0  0
   20.4322    6.6161    0.0000 O   0  0
   20.7951    7.9951    0.0000 O   0  0
   17.1988    5.8236    0.0000 C   0  0
   17.1988    5.0000    0.0000 O   0  0
   16.4866    6.2351    0.0000 C   0  0
   15.7690    5.8236    0.0000 C   0  0
   15.0511    6.2350    0.0000 C   0  0
   14.3332    5.8236    0.0000 C   0  0
   13.6152    6.2350    0.0000 C   0  0
   12.8973    5.8236    0.0000 C   0  0
   12.1794    5.8236    0.0000 C   0  0
   11.4614    6.2350    0.0000 C   0  0
   10.7435    5.8236    0.0000 C   0  0
   10.0255    6.2350    0.0000 C   0  0
    9.3076    5.8236    0.0000 C   0  0
    8.5897    6.2350    0.0000 C   0  0
    7.8717    5.8236    0.0000 C   0  0
    7.1538    6.2350    0.0000 C   0  0
    6.4359    5.8236    0.0000 C   0  0
    5.7179    6.2350    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7898    7.3682    0.0000 C   0  0
   14.0719    6.9569    0.0000 C   0  0
   13.3540    7.3682    0.0000 C   0  0
   12.6360    6.9569    0.0000 C   0  0
   11.9181    7.3682    0.0000 C   0  0
   11.2002    6.9569    0.0000 C   0  0
   10.4822    7.3682    0.0000 C   0  0
    9.7643    6.9569    0.0000 C   0  0
    9.0464    7.3682    0.0000 C   0  0
    8.3284    6.9569    0.0000 C   0  0
    7.6105    7.3682    0.0000 C   0  0
    6.8926    6.9569    0.0000 C   0  0
    6.1746    7.3682    0.0000 C   0  0
    5.4567    6.9569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010311

> <Synonyms>
LMGP02010311

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010311

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/CCCCCCCCCC

> <MMDid>
26698

> <Molecular_Formula>
C39H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.530856

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.0046    6.9522    0.0000 C   0  0  1  0  0  0
   14.2940    7.3614    0.0000 C   0  0
   13.5833    6.9522    0.0000 O   0  0
   12.8728    7.3614    0.0000 C   0  0
   12.8728    8.1827    0.0000 O   0  0
   14.5939    6.2417    0.0000 O   0  0
   12.1623    6.9522    0.0000 C   0  0
   15.7154    7.3626    0.0000 C   0  0
   16.4261    6.9522    0.0000 O   0  0
   18.1854    6.9351    0.0000 O   0  0
   18.8961    6.5248    0.0000 C   0  0
   19.6069    6.9351    0.0000 C   0  0
   20.3176    6.5248    0.0000 N   0  0
   17.4373    7.2397    0.0000 P   0  0
   17.0752    6.6122    0.0000 O   0  0
   17.4373    7.9880    0.0000 O   0  0
   13.8495    5.8216    0.0000 C   0  0
   13.8495    5.0000    0.0000 O   0  0
   13.1389    6.2323    0.0000 C   0  0
   21.0282    6.9350    0.0000 C   0  0
   20.3176    5.7043    0.0000 C   0  0
   12.4226    5.8217    0.0000 C   0  0
   11.7064    6.2322    0.0000 C   0  0
   10.9902    5.8217    0.0000 C   0  0
   10.2740    6.2322    0.0000 C   0  0
    9.5578    5.8217    0.0000 C   0  0
    8.8416    6.2322    0.0000 C   0  0
    8.1254    5.8217    0.0000 C   0  0
    7.4092    6.2322    0.0000 C   0  0
    6.6930    5.8217    0.0000 C   0  0
    5.9768    6.2322    0.0000 C   0  0
   11.4457    7.3625    0.0000 C   0  0
   10.7296    6.9522    0.0000 C   0  0
   10.0134    7.3625    0.0000 C   0  0
    9.2972    6.9522    0.0000 C   0  0
    8.5810    7.3625    0.0000 C   0  0
    7.8648    6.9522    0.0000 C   0  0
    7.1486    7.3625    0.0000 C   0  0
    6.4324    6.9522    0.0000 C   0  0
    5.7162    7.3625    0.0000 C   0  0
    5.0000    6.9522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010313

> <Synonyms>
LMGP02010313

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010313

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
26699

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.0046    6.9522    0.0000 C   0  0
   14.2940    7.3614    0.0000 C   0  0
   13.5833    6.9522    0.0000 O   0  0
   12.8728    7.3614    0.0000 C   0  0
   12.8728    8.1827    0.0000 O   0  0
   14.5939    6.2417    0.0000 O   0  0
   12.1623    6.9522    0.0000 C   0  0
   15.7154    7.3626    0.0000 C   0  0
   16.4261    6.9522    0.0000 O   0  0
   18.1854    6.9351    0.0000 O   0  0
   18.8961    6.5248    0.0000 C   0  0
   19.6069    6.9351    0.0000 C   0  0
   20.3176    6.5248    0.0000 N   0  0
   17.4373    7.2397    0.0000 P   0  0
   17.0752    6.6122    0.0000 O   0  0
   17.4373    7.9880    0.0000 O   0  0
   13.8495    5.8216    0.0000 C   0  0
   13.8495    5.0000    0.0000 O   0  0
   13.1389    6.2323    0.0000 C   0  0
   21.0282    6.9350    0.0000 C   0  0
   20.3176    5.7043    0.0000 C   0  0
   12.4226    5.8217    0.0000 C   0  0
   11.7064    6.2322    0.0000 C   0  0
   10.9902    5.8217    0.0000 C   0  0
   10.2740    6.2322    0.0000 C   0  0
    9.5578    5.8217    0.0000 C   0  0
    8.8416    6.2322    0.0000 C   0  0
    8.1254    5.8217    0.0000 C   0  0
    7.4092    6.2322    0.0000 C   0  0
    6.6930    5.8217    0.0000 C   0  0
    5.9768    6.2322    0.0000 C   0  0
   11.4457    7.3625    0.0000 C   0  0
   10.7296    6.9522    0.0000 C   0  0
   10.0134    7.3625    0.0000 C   0  0
    9.2972    6.9522    0.0000 C   0  0
    8.5810    7.3625    0.0000 C   0  0
    7.8648    6.9522    0.0000 C   0  0
    7.1486    7.3625    0.0000 C   0  0
    6.4324    6.9522    0.0000 C   0  0
    5.7162    7.3625    0.0000 C   0  0
    5.0000    6.9522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010315

> <Synonyms>
LMGP02010315

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010315

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
26700

> <Molecular_Formula>
C31H62NO8P

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.421306

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.4365    6.9521    0.0000 C   0  0  1  0  0  0
   15.7259    7.3612    0.0000 C   0  0
   15.0152    6.9521    0.0000 O   0  0
   14.3047    7.3612    0.0000 C   0  0
   14.3047    8.1825    0.0000 O   0  0
   16.0258    6.2416    0.0000 O   0  0
   13.5943    6.9521    0.0000 C   0  0
   17.1472    7.3625    0.0000 C   0  0
   17.8579    6.9521    0.0000 O   0  0
   19.6171    6.9350    0.0000 O   0  0
   20.3278    6.5247    0.0000 C   0  0
   21.0385    6.9350    0.0000 C   0  0
   21.7492    6.5247    0.0000 N   0  0
   18.8690    7.2396    0.0000 P   0  0
   18.5070    6.6122    0.0000 O   0  0
   18.8690    7.9879    0.0000 O   0  0
   15.2814    5.8216    0.0000 C   0  0
   15.2814    5.0000    0.0000 O   0  0
   14.5709    6.2322    0.0000 C   0  0
   22.4598    6.9349    0.0000 C   0  0
   21.7492    5.7042    0.0000 C   0  0
   13.8545    5.8217    0.0000 C   0  0
   13.1384    6.2321    0.0000 C   0  0
   12.4222    5.8217    0.0000 C   0  0
   11.7060    6.2321    0.0000 C   0  0
   10.9899    5.8217    0.0000 C   0  0
   10.2737    6.2321    0.0000 C   0  0
    9.5576    5.8217    0.0000 C   0  0
    8.8414    6.2321    0.0000 C   0  0
    8.1252    5.8217    0.0000 C   0  0
    7.4091    6.2321    0.0000 C   0  0
    6.6929    5.8217    0.0000 C   0  0
    5.9768    6.2321    0.0000 C   0  0
   12.8778    7.3624    0.0000 C   0  0
   12.1616    6.9521    0.0000 C   0  0
   11.4454    7.3624    0.0000 C   0  0
   10.7293    6.9521    0.0000 C   0  0
   10.0131    7.3624    0.0000 C   0  0
    9.2970    6.9521    0.0000 C   0  0
    8.5808    7.3624    0.0000 C   0  0
    7.8646    6.9521    0.0000 C   0  0
    7.1485    7.3624    0.0000 C   0  0
    6.4323    6.9521    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010316

> <Synonyms>
LMGP02010316

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010316

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26701

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   24.3008    5.6930    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010317

> <Synonyms>
LMGP02010317

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010317

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26702

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   24.3008    5.6930    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010318

> <Synonyms>
LMGP02010318

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010318

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26703

> <Molecular_Formula>
C43H86NO8P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.609106

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8098    7.1706    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5034    7.1706    0.0000 C   0  0
   17.5034    7.9256    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8504    6.7945    0.0000 C   0  0
   20.1164    7.1718    0.0000 C   0  0
   20.7697    6.7945    0.0000 O   0  0
   22.3869    6.7788    0.0000 O   0  0
   23.0402    6.4016    0.0000 C   0  0
   23.6935    6.7788    0.0000 C   0  0
   24.3468    6.4016    0.0000 N   0  0
   21.6992    7.0588    0.0000 P   0  0
   21.3664    6.4820    0.0000 O   0  0
   21.6992    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   25.0000    6.7787    0.0000 C   0  0
   24.3468    5.6474    0.0000 C   0  0
   17.0896    5.7553    0.0000 C   0  0
   16.4312    6.1326    0.0000 C   0  0
   15.7729    5.7553    0.0000 C   0  0
   15.1146    6.1326    0.0000 C   0  0
   14.4562    5.7553    0.0000 C   0  0
   13.7979    6.1326    0.0000 C   0  0
   13.1396    5.7553    0.0000 C   0  0
   12.4812    6.1326    0.0000 C   0  0
   11.8229    5.7553    0.0000 C   0  0
   11.1646    6.1326    0.0000 C   0  0
   10.5062    5.7553    0.0000 C   0  0
    9.8479    6.1326    0.0000 C   0  0
    9.1896    5.7553    0.0000 C   0  0
    8.5312    6.1326    0.0000 C   0  0
    7.8729    5.7553    0.0000 C   0  0
    7.2146    6.1326    0.0000 C   0  0
    6.5562    5.7553    0.0000 C   0  0
    5.8979    6.1326    0.0000 C   0  0
   16.1917    7.1717    0.0000 C   0  0
   15.5333    6.7945    0.0000 C   0  0
   14.8750    7.1717    0.0000 C   0  0
   14.2167    6.7945    0.0000 C   0  0
   13.5583    7.1717    0.0000 C   0  0
   12.9000    6.7945    0.0000 C   0  0
   12.2417    7.1717    0.0000 C   0  0
   11.5833    6.7945    0.0000 C   0  0
   10.9250    7.1717    0.0000 C   0  0
   10.2667    6.7945    0.0000 C   0  0
    9.6083    7.1717    0.0000 C   0  0
    8.9500    6.7945    0.0000 C   0  0
    8.2917    7.1717    0.0000 C   0  0
    7.6333    6.7945    0.0000 C   0  0
    6.9750    7.1717    0.0000 C   0  0
    6.3167    6.7945    0.0000 C   0  0
    5.6583    7.1717    0.0000 C   0  0
    5.0000    6.7945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010319

> <Synonyms>
LMGP02010319

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010319

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26704

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8098    7.1706    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5034    7.1706    0.0000 C   0  0
   17.5034    7.9256    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8504    6.7945    0.0000 C   0  0
   20.1164    7.1718    0.0000 C   0  0
   20.7697    6.7945    0.0000 O   0  0
   22.3869    6.7788    0.0000 O   0  0
   23.0402    6.4016    0.0000 C   0  0
   23.6935    6.7788    0.0000 C   0  0
   24.3468    6.4016    0.0000 N   0  0
   21.6992    7.0588    0.0000 P   0  0
   21.3664    6.4820    0.0000 O   0  0
   21.6992    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   25.0000    6.7787    0.0000 C   0  0
   24.3468    5.6474    0.0000 C   0  0
   17.0896    5.7553    0.0000 C   0  0
   16.4312    6.1326    0.0000 C   0  0
   15.7729    5.7553    0.0000 C   0  0
   15.1146    6.1326    0.0000 C   0  0
   14.4562    5.7553    0.0000 C   0  0
   13.7979    6.1326    0.0000 C   0  0
   13.1396    5.7553    0.0000 C   0  0
   12.4812    6.1326    0.0000 C   0  0
   11.8229    5.7553    0.0000 C   0  0
   11.1646    6.1326    0.0000 C   0  0
   10.5062    5.7553    0.0000 C   0  0
    9.8479    6.1326    0.0000 C   0  0
    9.1896    5.7553    0.0000 C   0  0
    8.5312    6.1326    0.0000 C   0  0
    7.8729    5.7553    0.0000 C   0  0
    7.2146    6.1326    0.0000 C   0  0
    6.5562    5.7553    0.0000 C   0  0
    5.8979    6.1326    0.0000 C   0  0
   16.1917    7.1717    0.0000 C   0  0
   15.5333    6.7945    0.0000 C   0  0
   14.8750    7.1717    0.0000 C   0  0
   14.2167    6.7945    0.0000 C   0  0
   13.5583    7.1717    0.0000 C   0  0
   12.9000    6.7945    0.0000 C   0  0
   12.2417    7.1717    0.0000 C   0  0
   11.5833    6.7945    0.0000 C   0  0
   10.9250    7.1717    0.0000 C   0  0
   10.2667    6.7945    0.0000 C   0  0
    9.6083    7.1717    0.0000 C   0  0
    8.9500    6.7945    0.0000 C   0  0
    8.2917    7.1717    0.0000 C   0  0
    7.6333    6.7945    0.0000 C   0  0
    6.9750    7.1717    0.0000 C   0  0
    6.3167    6.7945    0.0000 C   0  0
    5.6583    7.1717    0.0000 C   0  0
    5.0000    6.7945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010320

> <Synonyms>
LMGP02010320

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010320

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26705

> <Molecular_Formula>
C47H94NO8P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.671706

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.2028    6.8789    0.0000 C   0  0  2  0  0  0
   18.5189    7.2726    0.0000 C   0  0
   17.8349    6.8789    0.0000 O   0  0
   17.1510    7.2726    0.0000 C   0  0
   17.1510    8.0631    0.0000 O   0  0
   18.8075    6.1950    0.0000 O   0  0
   16.4673    6.8789    0.0000 C   0  0
   19.8868    7.2739    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8624    0.0000 O   0  0
   22.9481    6.4675    0.0000 C   0  0
   23.6321    6.8624    0.0000 C   0  0
   24.3161    6.4675    0.0000 N   0  0
   21.5440    7.1555    0.0000 P   0  0
   21.1956    6.5516    0.0000 O   0  0
   21.5440    7.8757    0.0000 O   0  0
   18.0910    5.7908    0.0000 C   0  0
   18.0910    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   25.0000    6.8623    0.0000 C   0  0
   24.3161    5.6778    0.0000 C   0  0
   16.7177    5.7909    0.0000 C   0  0
   16.0285    6.1858    0.0000 C   0  0
   15.3392    5.7909    0.0000 C   0  0
   14.6499    5.7909    0.0000 C   0  0
   13.9606    6.1858    0.0000 C   0  0
   13.2713    5.7909    0.0000 C   0  0
   12.5821    5.7909    0.0000 C   0  0
   11.8928    6.1858    0.0000 C   0  0
   11.2035    5.7909    0.0000 C   0  0
   10.5142    5.7909    0.0000 C   0  0
    9.8250    6.1858    0.0000 C   0  0
    9.1357    5.7909    0.0000 C   0  0
    8.4464    5.7909    0.0000 C   0  0
    7.7571    6.1858    0.0000 C   0  0
    7.0678    5.7909    0.0000 C   0  0
    6.3786    6.1858    0.0000 C   0  0
    5.6893    5.7909    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
   15.7776    7.2738    0.0000 C   0  0
   15.0884    6.8789    0.0000 C   0  0
   14.3991    7.2738    0.0000 C   0  0
   13.7098    6.8789    0.0000 C   0  0
   13.0205    7.2738    0.0000 C   0  0
   12.3312    6.8789    0.0000 C   0  0
   11.6420    7.2738    0.0000 C   0  0
   10.9527    6.8789    0.0000 C   0  0
   10.2634    7.2738    0.0000 C   0  0
    9.5741    6.8789    0.0000 C   0  0
    8.8849    7.2738    0.0000 C   0  0
    8.1956    6.8789    0.0000 C   0  0
    7.5063    7.2738    0.0000 C   0  0
    6.8170    6.8789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010321

> <Synonyms>
LMGP02010321

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010321

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26706

> <Molecular_Formula>
C43H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.546506

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.5842    6.9520    0.0000 C   0  0
   17.8737    7.3611    0.0000 C   0  0
   17.1630    6.9520    0.0000 O   0  0
   16.4526    7.3611    0.0000 C   0  0
   16.4526    8.1824    0.0000 O   0  0
   18.1735    6.2416    0.0000 O   0  0
   15.7422    6.9520    0.0000 C   0  0
   19.2949    7.3624    0.0000 C   0  0
   20.0055    6.9520    0.0000 O   0  0
   21.7647    6.9349    0.0000 O   0  0
   22.4753    6.5246    0.0000 C   0  0
   23.1860    6.9349    0.0000 C   0  0
   23.8966    6.5246    0.0000 N   0  0
   21.0166    7.2395    0.0000 P   0  0
   20.6546    6.6121    0.0000 O   0  0
   21.0166    7.9877    0.0000 O   0  0
   17.4292    5.8215    0.0000 C   0  0
   17.4292    5.0000    0.0000 O   0  0
   16.7187    6.2321    0.0000 C   0  0
   24.6072    6.9348    0.0000 C   0  0
   23.8966    5.7042    0.0000 C   0  0
   16.0024    5.8216    0.0000 C   0  0
   15.2863    6.2320    0.0000 C   0  0
   14.5702    5.8216    0.0000 C   0  0
   13.8540    6.2320    0.0000 C   0  0
   13.1379    5.8216    0.0000 C   0  0
   12.4218    6.2320    0.0000 C   0  0
   11.7057    5.8216    0.0000 C   0  0
   10.9896    6.2320    0.0000 C   0  0
   10.2734    5.8216    0.0000 C   0  0
    9.5573    6.2320    0.0000 C   0  0
    8.8412    5.8216    0.0000 C   0  0
    8.1251    6.2320    0.0000 C   0  0
    7.4089    5.8216    0.0000 C   0  0
    6.6928    6.2320    0.0000 C   0  0
    5.9767    5.8216    0.0000 C   0  0
   15.0257    7.3623    0.0000 C   0  0
   14.3096    6.9520    0.0000 C   0  0
   13.5934    7.3623    0.0000 C   0  0
   12.8773    6.9520    0.0000 C   0  0
   12.1612    7.3623    0.0000 C   0  0
   11.4451    6.9520    0.0000 C   0  0
   10.7290    7.3623    0.0000 C   0  0
   10.0128    6.9520    0.0000 C   0  0
    9.2967    7.3623    0.0000 C   0  0
    8.5806    6.9520    0.0000 C   0  0
    7.8645    7.3623    0.0000 C   0  0
    7.1484    6.9520    0.0000 C   0  0
    6.4322    7.3623    0.0000 C   0  0
    5.7161    6.9520    0.0000 C   0  0
    5.0000    7.3623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010323

> <Synonyms>
LMGP02010323

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010323

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26707

> <Molecular_Formula>
C41H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.577806

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   24.3008    5.6930    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    5.8086    0.0000 C   0  0
   10.8943    6.2124    0.0000 C   0  0
   10.1895    5.8086    0.0000 C   0  0
    9.4848    6.2124    0.0000 C   0  0
    8.7801    5.8086    0.0000 C   0  0
    8.0754    6.2124    0.0000 C   0  0
    7.3706    5.8086    0.0000 C   0  0
    6.6659    6.2124    0.0000 C   0  0
    5.9612    5.8086    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    7.3247    0.0000 C   0  0
    9.9331    6.9210    0.0000 C   0  0
    9.2284    7.3247    0.0000 C   0  0
    8.5236    6.9210    0.0000 C   0  0
    7.8189    7.3247    0.0000 C   0  0
    7.1142    6.9210    0.0000 C   0  0
    6.4095    7.3247    0.0000 C   0  0
    5.7047    6.9210    0.0000 C   0  0
    5.0000    7.3247    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010324

> <Synonyms>
LMGP02010324

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010324

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26708

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.8683    6.9521    0.0000 C   0  0
   17.1577    7.3611    0.0000 C   0  0
   16.4471    6.9521    0.0000 O   0  0
   15.7366    7.3611    0.0000 C   0  0
   15.7366    8.1824    0.0000 O   0  0
   17.4576    6.2416    0.0000 O   0  0
   15.0263    6.9521    0.0000 C   0  0
   18.5790    7.3624    0.0000 C   0  0
   19.2896    6.9521    0.0000 O   0  0
   21.0488    6.9350    0.0000 O   0  0
   21.7595    6.5247    0.0000 C   0  0
   22.4702    6.9350    0.0000 C   0  0
   23.1808    6.5247    0.0000 N   0  0
   20.3008    7.2395    0.0000 P   0  0
   19.9387    6.6121    0.0000 O   0  0
   20.3008    7.9878    0.0000 O   0  0
   16.7132    5.8216    0.0000 C   0  0
   16.7132    5.0000    0.0000 O   0  0
   16.0028    6.2321    0.0000 C   0  0
   23.8914    6.9349    0.0000 C   0  0
   23.1808    5.7042    0.0000 C   0  0
   15.2864    5.8217    0.0000 C   0  0
   14.5703    6.2320    0.0000 C   0  0
   13.8542    5.8217    0.0000 C   0  0
   13.1381    6.2320    0.0000 C   0  0
   12.4219    5.8217    0.0000 C   0  0
   11.7058    6.2320    0.0000 C   0  0
   10.9897    5.8217    0.0000 C   0  0
   10.2735    6.2320    0.0000 C   0  0
    9.5574    5.8217    0.0000 C   0  0
    8.8413    6.2320    0.0000 C   0  0
    8.1251    5.8217    0.0000 C   0  0
    7.4090    6.2320    0.0000 C   0  0
    6.6929    5.8217    0.0000 C   0  0
    5.9767    6.2320    0.0000 C   0  0
   14.3097    7.3623    0.0000 C   0  0
   13.5936    6.9521    0.0000 C   0  0
   12.8775    7.3623    0.0000 C   0  0
   12.1613    6.9521    0.0000 C   0  0
   11.4452    7.3623    0.0000 C   0  0
   10.7291    6.9521    0.0000 C   0  0
   10.0129    7.3623    0.0000 C   0  0
    9.2968    6.9521    0.0000 C   0  0
    8.5807    7.3623    0.0000 C   0  0
    7.8645    6.9521    0.0000 C   0  0
    7.1484    7.3623    0.0000 C   0  0
    6.4323    6.9521    0.0000 C   0  0
    5.7161    7.3623    0.0000 C   0  0
    5.0000    6.9521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010327

> <Synonyms>
LMGP02010327

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010327

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26709

> <Molecular_Formula>
C39H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.546506

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.4365    6.9521    0.0000 C   0  0
   15.7259    7.3612    0.0000 C   0  0
   15.0152    6.9521    0.0000 O   0  0
   14.3047    7.3612    0.0000 C   0  0
   14.3047    8.1825    0.0000 O   0  0
   16.0258    6.2416    0.0000 O   0  0
   13.5943    6.9521    0.0000 C   0  0
   17.1472    7.3625    0.0000 C   0  0
   17.8579    6.9521    0.0000 O   0  0
   19.6171    6.9350    0.0000 O   0  0
   20.3278    6.5247    0.0000 C   0  0
   21.0385    6.9350    0.0000 C   0  0
   21.7492    6.5247    0.0000 N   0  0
   18.8690    7.2396    0.0000 P   0  0
   18.5070    6.6122    0.0000 O   0  0
   18.8690    7.9879    0.0000 O   0  0
   15.2814    5.8216    0.0000 C   0  0
   15.2814    5.0000    0.0000 O   0  0
   14.5709    6.2322    0.0000 C   0  0
   22.4598    6.9349    0.0000 C   0  0
   21.7492    5.7042    0.0000 C   0  0
   13.8545    5.8217    0.0000 C   0  0
   13.1384    6.2321    0.0000 C   0  0
   12.4222    5.8217    0.0000 C   0  0
   11.7060    6.2321    0.0000 C   0  0
   10.9899    5.8217    0.0000 C   0  0
   10.2737    6.2321    0.0000 C   0  0
    9.5576    5.8217    0.0000 C   0  0
    8.8414    6.2321    0.0000 C   0  0
    8.1252    5.8217    0.0000 C   0  0
    7.4091    6.2321    0.0000 C   0  0
    6.6929    5.8217    0.0000 C   0  0
    5.9768    6.2321    0.0000 C   0  0
   12.8778    7.3624    0.0000 C   0  0
   12.1616    6.9521    0.0000 C   0  0
   11.4454    7.3624    0.0000 C   0  0
   10.7293    6.9521    0.0000 C   0  0
   10.0131    7.3624    0.0000 C   0  0
    9.2970    6.9521    0.0000 C   0  0
    8.5808    7.3624    0.0000 C   0  0
    7.8646    6.9521    0.0000 C   0  0
    7.1485    7.3624    0.0000 C   0  0
    6.4323    6.9521    0.0000 C   0  0
    5.7162    7.3624    0.0000 C   0  0
    5.0000    6.9521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010328

> <Synonyms>
LMGP02010328

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010328

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26710

> <Molecular_Formula>
C35H70NO8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.483906

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   24.3008    5.6930    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010329

> <Synonyms>
LMGP02010329

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010329

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26711

> <Molecular_Formula>
C43H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.577806

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   24.3008    5.6930    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    7.3247    0.0000 C   0  0
    9.9331    6.9210    0.0000 C   0  0
    9.2284    7.3247    0.0000 C   0  0
    8.5236    6.9210    0.0000 C   0  0
    7.8189    7.3247    0.0000 C   0  0
    7.1142    6.9210    0.0000 C   0  0
    6.4095    7.3247    0.0000 C   0  0
    5.7047    6.9210    0.0000 C   0  0
    5.0000    7.3247    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010330

> <Synonyms>
LMGP02010330

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010330

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCN(C)C

> <MMDid>
26712

> <Molecular_Formula>
C41H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010331

> <Synonyms>
LMGP02010331

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010331

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26713

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    5.8086    0.0000 C   0  0
   10.8943    6.2124    0.0000 C   0  0
   10.1895    5.8086    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    7.3247    0.0000 C   0  0
    9.9331    6.9210    0.0000 C   0  0
    9.2284    7.3247    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010332

> <Synonyms>
LMGP02010332

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010332

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26714

> <Molecular_Formula>
C42H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.530856

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    5.8086    0.0000 C   0  0
   10.8943    6.2124    0.0000 C   0  0
   10.1895    5.8086    0.0000 C   0  0
    9.4848    6.2124    0.0000 C   0  0
    8.7801    5.8086    0.0000 C   0  0
    8.0754    6.2124    0.0000 C   0  0
    7.3706    5.8086    0.0000 C   0  0
    6.6659    6.2124    0.0000 C   0  0
    5.9612    5.8086    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    7.3247    0.0000 C   0  0
    9.9331    6.9210    0.0000 C   0  0
    9.2284    7.3247    0.0000 C   0  0
    8.5236    6.9210    0.0000 C   0  0
    7.8189    7.3247    0.0000 C   0  0
    7.1142    6.9210    0.0000 C   0  0
    6.4095    7.3247    0.0000 C   0  0
    5.7047    6.9210    0.0000 C   0  0
    5.0000    7.3247    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010333

> <Synonyms>
LMGP02010333

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010333

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26715

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.4351    6.9519    0.0000 C   0  0
   15.7246    7.3609    0.0000 C   0  0
   15.0140    6.9519    0.0000 O   0  0
   14.3036    7.3609    0.0000 C   0  0
   14.3036    8.1821    0.0000 O   0  0
   16.0244    6.2415    0.0000 O   0  0
   13.5933    6.9519    0.0000 C   0  0
   17.1457    7.3622    0.0000 C   0  0
   17.8563    6.9519    0.0000 O   0  0
   19.6153    6.9348    0.0000 O   0  0
   20.3259    6.5245    0.0000 C   0  0
   21.0365    6.9348    0.0000 C   0  0
   21.7471    6.5245    0.0000 N   0  0
   18.8673    7.2393    0.0000 P   0  0
   18.5053    6.6120    0.0000 O   0  0
   18.8673    7.9875    0.0000 O   0  0
   15.2801    5.8215    0.0000 C   0  0
   15.2801    5.0000    0.0000 O   0  0
   14.5697    6.2320    0.0000 C   0  0
   22.4576    6.9347    0.0000 C   0  0
   13.8534    5.8216    0.0000 C   0  0
   13.1374    6.2319    0.0000 C   0  0
   12.4213    5.8216    0.0000 C   0  0
   11.7052    6.2319    0.0000 C   0  0
   10.9891    5.8216    0.0000 C   0  0
   10.2731    6.2319    0.0000 C   0  0
    9.5570    5.8216    0.0000 C   0  0
    8.8409    6.2319    0.0000 C   0  0
    8.1249    5.8216    0.0000 C   0  0
    7.4088    6.2319    0.0000 C   0  0
    6.6927    5.8216    0.0000 C   0  0
    5.9766    6.2319    0.0000 C   0  0
   12.8768    7.3621    0.0000 C   0  0
   12.1607    6.9519    0.0000 C   0  0
   11.4446    7.3621    0.0000 C   0  0
   10.7286    6.9519    0.0000 C   0  0
   10.0125    7.3621    0.0000 C   0  0
    9.2964    6.9519    0.0000 C   0  0
    8.5804    7.3621    0.0000 C   0  0
    7.8643    6.9519    0.0000 C   0  0
    7.1482    7.3621    0.0000 C   0  0
    6.4321    6.9519    0.0000 C   0  0
    5.7161    7.3621    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010334

> <Synonyms>
LMGP02010334

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010334

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26716

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3575    6.9570    0.0000 C   0  0
   17.6452    7.3671    0.0000 C   0  0
   16.9327    6.9570    0.0000 O   0  0
   16.2204    7.3671    0.0000 C   0  0
   16.2204    8.1905    0.0000 O   0  0
   17.9458    6.2447    0.0000 O   0  0
   15.5083    6.9570    0.0000 C   0  0
   19.0700    7.3684    0.0000 C   0  0
   19.7824    6.9570    0.0000 O   0  0
   21.5461    6.9398    0.0000 O   0  0
   22.2585    6.5285    0.0000 C   0  0
   22.9710    6.9398    0.0000 C   0  0
   23.6834    6.5285    0.0000 N   0  0
   20.7961    7.2452    0.0000 P   0  0
   20.4332    6.6162    0.0000 O   0  0
   20.7961    7.9953    0.0000 O   0  0
   17.1995    5.8236    0.0000 C   0  0
   17.1995    5.0000    0.0000 O   0  0
   16.4873    6.2353    0.0000 C   0  0
   24.3958    6.9397    0.0000 C   0  0
   15.7691    5.8237    0.0000 C   0  0
   15.0512    6.2352    0.0000 C   0  0
   14.3332    5.8237    0.0000 C   0  0
   13.6153    6.2352    0.0000 C   0  0
   12.8974    5.8237    0.0000 C   0  0
   12.1794    6.2352    0.0000 C   0  0
   11.4615    5.8237    0.0000 C   0  0
   10.7435    5.8237    0.0000 C   0  0
   10.0256    6.2352    0.0000 C   0  0
    9.3077    5.8237    0.0000 C   0  0
    8.5897    6.2352    0.0000 C   0  0
    7.8718    5.8237    0.0000 C   0  0
    7.1538    6.2352    0.0000 C   0  0
    6.4359    5.8237    0.0000 C   0  0
    5.7179    6.2352    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   14.7899    7.3683    0.0000 C   0  0
   14.0720    6.9570    0.0000 C   0  0
   13.3541    7.3683    0.0000 C   0  0
   12.6361    6.9570    0.0000 C   0  0
   11.9182    7.3683    0.0000 C   0  0
   11.2002    6.9570    0.0000 C   0  0
   10.4823    7.3683    0.0000 C   0  0
    9.7643    6.9570    0.0000 C   0  0
    9.0464    7.3683    0.0000 C   0  0
    8.3285    6.9570    0.0000 C   0  0
    7.6105    7.3683    0.0000 C   0  0
    6.8926    6.9570    0.0000 C   0  0
    6.1746    7.3683    0.0000 C   0  0
    5.4567    6.9570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010335

> <Synonyms>
LMGP02010335

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010335

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26717

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010336

> <Synonyms>
LMGP02010336

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010336

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26718

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    7.3247    0.0000 C   0  0
    9.9331    6.9210    0.0000 C   0  0
    9.2284    7.3247    0.0000 C   0  0
    8.5236    6.9210    0.0000 C   0  0
    7.8189    7.3247    0.0000 C   0  0
    7.1142    6.9210    0.0000 C   0  0
    6.4095    7.3247    0.0000 C   0  0
    5.7047    6.9210    0.0000 C   0  0
    5.0000    7.3247    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010340

> <Synonyms>
LMGP02010340

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010340

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OCCNC

> <MMDid>
26719

> <Molecular_Formula>
C40H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.546506

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0033    6.9520    0.0000 C   0  0  1  0  0  0
   14.2928    7.3610    0.0000 C   0  0
   13.5821    6.9520    0.0000 O   0  0
   12.8717    7.3610    0.0000 C   0  0
   12.8717    8.1823    0.0000 O   0  0
   14.5926    6.2415    0.0000 O   0  0
   12.1614    6.9520    0.0000 C   0  0
   15.7139    7.3623    0.0000 C   0  0
   16.4245    6.9520    0.0000 O   0  0
   18.1836    6.9349    0.0000 O   0  0
   18.8943    6.5246    0.0000 C   0  0
   19.6049    6.9349    0.0000 C   0  0
   20.3155    6.5246    0.0000 N   0  0
   17.4356    7.2394    0.0000 P   0  0
   17.0736    6.6120    0.0000 O   0  0
   17.4356    7.9876    0.0000 O   0  0
   13.8483    5.8215    0.0000 C   0  0
   13.8483    5.0000    0.0000 O   0  0
   13.1378    6.2321    0.0000 C   0  0
   21.0261    6.9348    0.0000 C   0  0
   12.4215    5.8216    0.0000 C   0  0
   11.7055    6.2320    0.0000 C   0  0
   10.9894    5.8216    0.0000 C   0  0
   10.2733    6.2320    0.0000 C   0  0
    9.5572    5.8216    0.0000 C   0  0
    8.8411    6.2320    0.0000 C   0  0
    8.1250    5.8216    0.0000 C   0  0
    7.4089    6.2320    0.0000 C   0  0
    6.6928    5.8216    0.0000 C   0  0
    5.9767    6.2320    0.0000 C   0  0
   11.4449    7.3622    0.0000 C   0  0
   10.7288    6.9520    0.0000 C   0  0
   10.0127    7.3622    0.0000 C   0  0
    9.2966    6.9520    0.0000 C   0  0
    8.5805    7.3622    0.0000 C   0  0
    7.8644    6.9520    0.0000 C   0  0
    7.1483    7.3622    0.0000 C   0  0
    6.4322    6.9520    0.0000 C   0  0
    5.7161    7.3622    0.0000 C   0  0
    5.0000    6.9520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010341

> <Synonyms>
LMGP02010341

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010341

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC

> <MMDid>
26720

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   15.0033    6.9520    0.0000 C   0  0
   14.2928    7.3610    0.0000 C   0  0
   13.5821    6.9520    0.0000 O   0  0
   12.8717    7.3610    0.0000 C   0  0
   12.8717    8.1823    0.0000 O   0  0
   14.5926    6.2415    0.0000 O   0  0
   12.1614    6.9520    0.0000 C   0  0
   15.7139    7.3623    0.0000 C   0  0
   16.4245    6.9520    0.0000 O   0  0
   18.1836    6.9349    0.0000 O   0  0
   18.8943    6.5246    0.0000 C   0  0
   19.6049    6.9349    0.0000 C   0  0
   20.3155    6.5246    0.0000 N   0  0
   17.4356    7.2394    0.0000 P   0  0
   17.0736    6.6120    0.0000 O   0  0
   17.4356    7.9876    0.0000 O   0  0
   13.8483    5.8215    0.0000 C   0  0
   13.8483    5.0000    0.0000 O   0  0
   13.1378    6.2321    0.0000 C   0  0
   21.0261    6.9348    0.0000 C   0  0
   12.4215    5.8216    0.0000 C   0  0
   11.7055    6.2320    0.0000 C   0  0
   10.9894    5.8216    0.0000 C   0  0
   10.2733    6.2320    0.0000 C   0  0
    9.5572    5.8216    0.0000 C   0  0
    8.8411    6.2320    0.0000 C   0  0
    8.1250    5.8216    0.0000 C   0  0
    7.4089    6.2320    0.0000 C   0  0
    6.6928    5.8216    0.0000 C   0  0
    5.9767    6.2320    0.0000 C   0  0
   11.4449    7.3622    0.0000 C   0  0
   10.7288    6.9520    0.0000 C   0  0
   10.0127    7.3622    0.0000 C   0  0
    9.2966    6.9520    0.0000 C   0  0
    8.5805    7.3622    0.0000 C   0  0
    7.8644    6.9520    0.0000 C   0  0
    7.1483    7.3622    0.0000 C   0  0
    6.4322    6.9520    0.0000 C   0  0
    5.7161    7.3622    0.0000 C   0  0
    5.0000    6.9520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010342

> <Synonyms>
LMGP02010342

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010342

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC

> <MMDid>
26721

> <Molecular_Formula>
C30H60NO8P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.405656

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   16.4351    6.9519    0.0000 C   0  0  1  0  0  0
   15.7246    7.3609    0.0000 C   0  0
   15.0140    6.9519    0.0000 O   0  0
   14.3036    7.3609    0.0000 C   0  0
   14.3036    8.1821    0.0000 O   0  0
   16.0244    6.2415    0.0000 O   0  0
   13.5933    6.9519    0.0000 C   0  0
   17.1457    7.3622    0.0000 C   0  0
   17.8563    6.9519    0.0000 O   0  0
   19.6153    6.9348    0.0000 O   0  0
   20.3259    6.5245    0.0000 C   0  0
   21.0365    6.9348    0.0000 C   0  0
   21.7471    6.5245    0.0000 N   0  0
   18.8673    7.2393    0.0000 P   0  0
   18.5053    6.6120    0.0000 O   0  0
   18.8673    7.9875    0.0000 O   0  0
   15.2801    5.8215    0.0000 C   0  0
   15.2801    5.0000    0.0000 O   0  0
   14.5697    6.2320    0.0000 C   0  0
   22.4576    6.9347    0.0000 C   0  0
   13.8534    5.8216    0.0000 C   0  0
   13.1374    6.2319    0.0000 C   0  0
   12.4213    5.8216    0.0000 C   0  0
   11.7052    6.2319    0.0000 C   0  0
   10.9891    5.8216    0.0000 C   0  0
   10.2731    6.2319    0.0000 C   0  0
    9.5570    5.8216    0.0000 C   0  0
    8.8409    6.2319    0.0000 C   0  0
    8.1249    5.8216    0.0000 C   0  0
    7.4088    6.2319    0.0000 C   0  0
    6.6927    5.8216    0.0000 C   0  0
    5.9766    6.2319    0.0000 C   0  0
   12.8768    7.3621    0.0000 C   0  0
   12.1607    6.9519    0.0000 C   0  0
   11.4446    7.3621    0.0000 C   0  0
   10.7286    6.9519    0.0000 C   0  0
   10.0125    7.3621    0.0000 C   0  0
    9.2964    6.9519    0.0000 C   0  0
    8.5804    7.3621    0.0000 C   0  0
    7.8643    6.9519    0.0000 C   0  0
    7.1482    7.3621    0.0000 C   0  0
    6.4321    6.9519    0.0000 C   0  0
    5.7161    7.3621    0.0000 C   0  0
    5.0000    6.9519    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010343

> <Synonyms>
LMGP02010343

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010343

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26722

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0  1  0  0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010344

> <Synonyms>
LMGP02010344

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010344

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26723

> <Molecular_Formula>
C42H84NO8P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.593456

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0  1  0  0  0
   18.8098    7.1706    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5034    7.1706    0.0000 C   0  0
   17.5034    7.9256    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8504    6.7945    0.0000 C   0  0
   20.1164    7.1718    0.0000 C   0  0
   20.7697    6.7945    0.0000 O   0  0
   22.3869    6.7788    0.0000 O   0  0
   23.0402    6.4016    0.0000 C   0  0
   23.6935    6.7788    0.0000 C   0  0
   24.3468    6.4016    0.0000 N   0  0
   21.6992    7.0588    0.0000 P   0  0
   21.3664    6.4820    0.0000 O   0  0
   21.6992    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   25.0000    6.7787    0.0000 C   0  0
   17.0896    5.7553    0.0000 C   0  0
   16.4312    6.1326    0.0000 C   0  0
   15.7729    5.7553    0.0000 C   0  0
   15.1146    6.1326    0.0000 C   0  0
   14.4562    5.7553    0.0000 C   0  0
   13.7979    6.1326    0.0000 C   0  0
   13.1396    5.7553    0.0000 C   0  0
   12.4812    6.1326    0.0000 C   0  0
   11.8229    5.7553    0.0000 C   0  0
   11.1646    6.1326    0.0000 C   0  0
   10.5062    5.7553    0.0000 C   0  0
    9.8479    6.1326    0.0000 C   0  0
    9.1896    5.7553    0.0000 C   0  0
    8.5312    6.1326    0.0000 C   0  0
    7.8729    5.7553    0.0000 C   0  0
    7.2146    6.1326    0.0000 C   0  0
    6.5562    5.7553    0.0000 C   0  0
    5.8979    6.1326    0.0000 C   0  0
   16.1917    7.1717    0.0000 C   0  0
   15.5333    6.7945    0.0000 C   0  0
   14.8750    7.1717    0.0000 C   0  0
   14.2167    6.7945    0.0000 C   0  0
   13.5583    7.1717    0.0000 C   0  0
   12.9000    6.7945    0.0000 C   0  0
   12.2417    7.1717    0.0000 C   0  0
   11.5833    6.7945    0.0000 C   0  0
   10.9250    7.1717    0.0000 C   0  0
   10.2667    6.7945    0.0000 C   0  0
    9.6083    7.1717    0.0000 C   0  0
    8.9500    6.7945    0.0000 C   0  0
    8.2917    7.1717    0.0000 C   0  0
    7.6333    6.7945    0.0000 C   0  0
    6.9750    7.1717    0.0000 C   0  0
    6.3167    6.7945    0.0000 C   0  0
    5.6583    7.1717    0.0000 C   0  0
    5.0000    6.7945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010345

> <Synonyms>
LMGP02010345

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010345

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26724

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.4630    6.7945    0.0000 C   0  0
   18.8098    7.1706    0.0000 C   0  0
   18.1565    6.7945    0.0000 O   0  0
   17.5034    7.1706    0.0000 C   0  0
   17.5034    7.9256    0.0000 O   0  0
   19.0855    6.1414    0.0000 O   0  0
   16.8504    6.7945    0.0000 C   0  0
   20.1164    7.1718    0.0000 C   0  0
   20.7697    6.7945    0.0000 O   0  0
   22.3869    6.7788    0.0000 O   0  0
   23.0402    6.4016    0.0000 C   0  0
   23.6935    6.7788    0.0000 C   0  0
   24.3468    6.4016    0.0000 N   0  0
   21.6992    7.0588    0.0000 P   0  0
   21.3664    6.4820    0.0000 O   0  0
   21.6992    7.7466    0.0000 O   0  0
   18.4012    5.7553    0.0000 C   0  0
   18.4012    5.0000    0.0000 O   0  0
   17.7481    6.1327    0.0000 C   0  0
   25.0000    6.7787    0.0000 C   0  0
   17.0896    5.7553    0.0000 C   0  0
   16.4312    6.1326    0.0000 C   0  0
   15.7729    5.7553    0.0000 C   0  0
   15.1146    6.1326    0.0000 C   0  0
   14.4562    5.7553    0.0000 C   0  0
   13.7979    6.1326    0.0000 C   0  0
   13.1396    5.7553    0.0000 C   0  0
   12.4812    6.1326    0.0000 C   0  0
   11.8229    5.7553    0.0000 C   0  0
   11.1646    6.1326    0.0000 C   0  0
   10.5062    5.7553    0.0000 C   0  0
    9.8479    6.1326    0.0000 C   0  0
    9.1896    5.7553    0.0000 C   0  0
    8.5312    6.1326    0.0000 C   0  0
    7.8729    5.7553    0.0000 C   0  0
    7.2146    6.1326    0.0000 C   0  0
    6.5562    5.7553    0.0000 C   0  0
    5.8979    6.1326    0.0000 C   0  0
   16.1917    7.1717    0.0000 C   0  0
   15.5333    6.7945    0.0000 C   0  0
   14.8750    7.1717    0.0000 C   0  0
   14.2167    6.7945    0.0000 C   0  0
   13.5583    7.1717    0.0000 C   0  0
   12.9000    6.7945    0.0000 C   0  0
   12.2417    7.1717    0.0000 C   0  0
   11.5833    6.7945    0.0000 C   0  0
   10.9250    7.1717    0.0000 C   0  0
   10.2667    6.7945    0.0000 C   0  0
    9.6083    7.1717    0.0000 C   0  0
    8.9500    6.7945    0.0000 C   0  0
    8.2917    7.1717    0.0000 C   0  0
    7.6333    6.7945    0.0000 C   0  0
    6.9750    7.1717    0.0000 C   0  0
    6.3167    6.7945    0.0000 C   0  0
    5.6583    7.1717    0.0000 C   0  0
    5.0000    6.7945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010346

> <Synonyms>
LMGP02010346

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010346

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26725

> <Molecular_Formula>
C46H92NO8P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.656056

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   17.8668    6.9518    0.0000 C   0  0
   17.1564    7.3609    0.0000 C   0  0
   16.4458    6.9518    0.0000 O   0  0
   15.7354    7.3609    0.0000 C   0  0
   15.7354    8.1820    0.0000 O   0  0
   17.4562    6.2415    0.0000 O   0  0
   15.0251    6.9518    0.0000 C   0  0
   18.5774    7.3622    0.0000 C   0  0
   19.2880    6.9518    0.0000 O   0  0
   21.0470    6.9347    0.0000 O   0  0
   21.7576    6.5245    0.0000 C   0  0
   22.4682    6.9347    0.0000 C   0  0
   23.1787    6.5245    0.0000 N   0  0
   20.2990    7.2392    0.0000 P   0  0
   19.9370    6.6119    0.0000 O   0  0
   20.2990    7.9874    0.0000 O   0  0
   16.7119    5.8215    0.0000 C   0  0
   16.7119    5.0000    0.0000 O   0  0
   16.0015    6.2320    0.0000 C   0  0
   23.8892    6.9346    0.0000 C   0  0
   15.2853    5.8216    0.0000 C   0  0
   14.5692    6.2319    0.0000 C   0  0
   13.8532    5.8216    0.0000 C   0  0
   13.1371    6.2319    0.0000 C   0  0
   12.4211    5.8216    0.0000 C   0  0
   11.7050    6.2319    0.0000 C   0  0
   10.9890    5.8216    0.0000 C   0  0
   10.2729    6.2319    0.0000 C   0  0
    9.5569    5.8216    0.0000 C   0  0
    8.8408    6.2319    0.0000 C   0  0
    8.1248    5.8216    0.0000 C   0  0
    7.4087    6.2319    0.0000 C   0  0
    6.6927    5.8216    0.0000 C   0  0
    5.9766    6.2319    0.0000 C   0  0
   14.3087    7.3621    0.0000 C   0  0
   13.5926    6.9518    0.0000 C   0  0
   12.8766    7.3621    0.0000 C   0  0
   12.1605    6.9518    0.0000 C   0  0
   11.4445    7.3621    0.0000 C   0  0
   10.7284    6.9518    0.0000 C   0  0
   10.0124    7.3621    0.0000 C   0  0
    9.2963    6.9518    0.0000 C   0  0
    8.5803    7.3621    0.0000 C   0  0
    7.8642    6.9518    0.0000 C   0  0
    7.1482    7.3621    0.0000 C   0  0
    6.4321    6.9518    0.0000 C   0  0
    5.7161    7.3621    0.0000 C   0  0
    5.0000    6.9518    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010347

> <Synonyms>
LMGP02010347

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010347

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26726

> <Molecular_Formula>
C38H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.530856

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   14.2874    6.9520    0.0000 C   0  0  1  0  0  0
   13.5768    7.3611    0.0000 C   0  0
   12.8662    6.9520    0.0000 O   0  0
   12.1557    7.3611    0.0000 C   0  0
   12.1557    8.1823    0.0000 O   0  0
   13.8767    6.2416    0.0000 O   0  0
   11.4454    6.9520    0.0000 C   0  0
   14.9980    7.3624    0.0000 C   0  0
   15.7087    6.9520    0.0000 O   0  0
   17.4678    6.9349    0.0000 O   0  0
   18.1784    6.5246    0.0000 C   0  0
   18.8891    6.9349    0.0000 C   0  0
   19.5997    6.5246    0.0000 N   0  0
   16.7198    7.2394    0.0000 P   0  0
   16.3577    6.6120    0.0000 O   0  0
   16.7198    7.9877    0.0000 O   0  0
   13.1323    5.8215    0.0000 C   0  0
   13.1323    5.0000    0.0000 O   0  0
   12.4219    6.2321    0.0000 C   0  0
   20.3103    6.9348    0.0000 C   0  0
   11.7056    5.8216    0.0000 C   0  0
   10.9895    6.2320    0.0000 C   0  0
   10.2734    5.8216    0.0000 C   0  0
    9.5573    6.2320    0.0000 C   0  0
    8.8411    5.8216    0.0000 C   0  0
    8.1250    6.2320    0.0000 C   0  0
    7.4089    5.8216    0.0000 C   0  0
    6.6928    6.2320    0.0000 C   0  0
    5.9767    5.8216    0.0000 C   0  0
   10.7289    7.3623    0.0000 C   0  0
   10.0128    6.9520    0.0000 C   0  0
    9.2967    7.3623    0.0000 C   0  0
    8.5806    6.9520    0.0000 C   0  0
    7.8644    7.3623    0.0000 C   0  0
    7.1483    6.9520    0.0000 C   0  0
    6.4322    7.3623    0.0000 C   0  0
    5.7161    6.9520    0.0000 C   0  0
    5.0000    7.3623    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010348

> <Synonyms>
LMGP02010348

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010348

> <Canonical_Smiles>
CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCC

> <MMDid>
26727

> <Molecular_Formula>
C28H56NO8P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.374356

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.5827    6.9518    0.0000 C   0  0
   17.8722    7.3608    0.0000 C   0  0
   17.1617    6.9518    0.0000 O   0  0
   16.4513    7.3608    0.0000 C   0  0
   16.4513    8.1820    0.0000 O   0  0
   18.1721    6.2414    0.0000 O   0  0
   15.7410    6.9518    0.0000 C   0  0
   19.2933    7.3621    0.0000 C   0  0
   20.0039    6.9518    0.0000 O   0  0
   21.7628    6.9347    0.0000 O   0  0
   22.4734    6.5245    0.0000 C   0  0
   23.1840    6.9347    0.0000 C   0  0
   23.8945    6.5245    0.0000 N   0  0
   21.0149    7.2392    0.0000 P   0  0
   20.6529    6.6119    0.0000 O   0  0
   21.0149    7.9874    0.0000 O   0  0
   17.4278    5.8215    0.0000 C   0  0
   17.4278    5.0000    0.0000 O   0  0
   16.7174    6.2320    0.0000 C   0  0
   24.6050    6.9346    0.0000 C   0  0
   16.0012    5.8216    0.0000 C   0  0
   15.2851    6.2319    0.0000 C   0  0
   14.5691    5.8216    0.0000 C   0  0
   13.8531    6.2319    0.0000 C   0  0
   13.1370    5.8216    0.0000 C   0  0
   12.4210    6.2319    0.0000 C   0  0
   11.7049    5.8216    0.0000 C   0  0
   10.9889    6.2319    0.0000 C   0  0
   10.2729    5.8216    0.0000 C   0  0
    9.5568    6.2319    0.0000 C   0  0
    8.8408    5.8216    0.0000 C   0  0
    8.1247    6.2319    0.0000 C   0  0
    7.4087    5.8216    0.0000 C   0  0
    6.6926    6.2319    0.0000 C   0  0
    5.9766    5.8216    0.0000 C   0  0
   15.0246    7.3620    0.0000 C   0  0
   14.3085    6.9518    0.0000 C   0  0
   13.5925    7.3620    0.0000 C   0  0
   12.8765    6.9518    0.0000 C   0  0
   12.1604    7.3620    0.0000 C   0  0
   11.4444    6.9518    0.0000 C   0  0
   10.7283    7.3620    0.0000 C   0  0
   10.0123    6.9518    0.0000 C   0  0
    9.2962    7.3620    0.0000 C   0  0
    8.5802    6.9518    0.0000 C   0  0
    7.8642    7.3620    0.0000 C   0  0
    7.1481    6.9518    0.0000 C   0  0
    6.4321    7.3620    0.0000 C   0  0
    5.7160    6.9518    0.0000 C   0  0
    5.0000    7.3620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010349

> <Synonyms>
LMGP02010349

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010349

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26728

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.0728    6.9210    0.0000 C   0  0
   18.3736    7.3235    0.0000 C   0  0
   17.6742    6.9210    0.0000 O   0  0
   16.9751    7.3235    0.0000 C   0  0
   16.9751    8.1317    0.0000 O   0  0
   18.6687    6.2218    0.0000 O   0  0
   16.2760    6.9210    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9210    0.0000 O   0  0
   22.2027    6.9041    0.0000 O   0  0
   22.9021    6.5004    0.0000 C   0  0
   23.6014    6.9041    0.0000 C   0  0
   24.3008    6.5004    0.0000 N   0  0
   21.4666    7.2038    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9362    5.8085    0.0000 C   0  0
   17.9362    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   25.0000    6.9040    0.0000 C   0  0
   16.5321    5.8086    0.0000 C   0  0
   15.8274    6.2124    0.0000 C   0  0
   15.1226    5.8086    0.0000 C   0  0
   14.4179    6.2124    0.0000 C   0  0
   13.7132    5.8086    0.0000 C   0  0
   13.0085    6.2124    0.0000 C   0  0
   12.3037    5.8086    0.0000 C   0  0
   11.5990    6.2124    0.0000 C   0  0
   10.8943    5.8086    0.0000 C   0  0
   10.1895    6.2124    0.0000 C   0  0
    9.4848    5.8086    0.0000 C   0  0
    8.7801    6.2124    0.0000 C   0  0
    8.0754    5.8086    0.0000 C   0  0
    7.3706    6.2124    0.0000 C   0  0
    6.6659    5.8086    0.0000 C   0  0
    5.9612    6.2124    0.0000 C   0  0
   15.5709    7.3247    0.0000 C   0  0
   14.8662    6.9210    0.0000 C   0  0
   14.1615    7.3247    0.0000 C   0  0
   13.4567    6.9210    0.0000 C   0  0
   12.7520    7.3247    0.0000 C   0  0
   12.0473    6.9210    0.0000 C   0  0
   11.3426    7.3247    0.0000 C   0  0
   10.6378    6.9210    0.0000 C   0  0
    9.9331    7.3247    0.0000 C   0  0
    9.2284    6.9210    0.0000 C   0  0
    8.5236    7.3247    0.0000 C   0  0
    7.8189    6.9210    0.0000 C   0  0
    7.1142    7.3247    0.0000 C   0  0
    6.4095    6.9210    0.0000 C   0  0
    5.7047    7.3247    0.0000 C   0  0
    5.0000    6.9210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02010350

> <Synonyms>
LMGP02010350

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02010350

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26729

> <Molecular_Formula>
C42H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.562156

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8750    6.9515    0.0000 C   0  0
   17.1648    7.3603    0.0000 C   0  0
   16.4543    6.9515    0.0000 O   0  0
   17.4644    6.2412    0.0000 O   0  0
   18.5855    7.3616    0.0000 C   0  0
   19.2958    6.9515    0.0000 O   0  0
   21.0545    6.9344    0.0000 O   0  0
   21.7648    6.5242    0.0000 C   0  0
   22.4753    6.9344    0.0000 C   0  0
   23.1856    6.5242    0.0000 N   0  0
   20.3066    7.2388    0.0000 P   0  0
   19.9448    6.6116    0.0000 O   0  0
   20.3066    7.9868    0.0000 O   0  0
   16.7203    5.8214    0.0000 C   0  0
   16.7203    5.0000    0.0000 O   0  0
   16.0101    6.2317    0.0000 C   0  0
   15.2947    5.8214    0.0000 C   0  0
   14.5788    6.2317    0.0000 C   0  0
   13.8630    5.8214    0.0000 C   0  0
   13.1471    6.2317    0.0000 C   0  0
   12.4312    5.8214    0.0000 C   0  0
   11.7153    6.2317    0.0000 C   0  0
   10.9995    5.8214    0.0000 C   0  0
   10.2836    6.2317    0.0000 C   0  0
    9.5677    5.8214    0.0000 C   0  0
    8.8518    6.2317    0.0000 C   0  0
    8.1359    5.8214    0.0000 C   0  0
    7.4201    6.2317    0.0000 C   0  0
    6.7042    5.8214    0.0000 C   0  0
    5.9883    6.2317    0.0000 C   0  0
   15.7382    7.3603    0.0000 C   0  0
   15.0223    6.9515    0.0000 C   0  0
   14.3064    7.3603    0.0000 C   0  0
   13.5905    6.9515    0.0000 C   0  0
   12.8747    7.3603    0.0000 C   0  0
   12.1588    6.9515    0.0000 C   0  0
   11.4429    7.3603    0.0000 C   0  0
   10.7270    6.9515    0.0000 C   0  0
   10.0111    7.3603    0.0000 C   0  0
    9.2953    6.9515    0.0000 C   0  0
    8.5794    7.3603    0.0000 C   0  0
    7.8635    6.9515    0.0000 C   0  0
    7.1476    7.3603    0.0000 C   0  0
    6.4318    6.9515    0.0000 C   0  0
    5.7159    7.3603    0.0000 C   0  0
    5.0000    6.9515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020004

> <Synonyms>
LMGP02020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26730

> <Molecular_Formula>
C37H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.535941

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.3072    6.9515    0.0000 C   0  0
   18.5969    7.3604    0.0000 C   0  0
   17.8864    6.9515    0.0000 O   0  0
   18.8966    6.2412    0.0000 O   0  0
   20.0177    7.3617    0.0000 C   0  0
   20.7280    6.9515    0.0000 O   0  0
   22.4867    6.9344    0.0000 O   0  0
   23.1971    6.5243    0.0000 C   0  0
   23.9076    6.9344    0.0000 C   0  0
   24.6179    6.5243    0.0000 N   0  0
   21.7388    7.2389    0.0000 P   0  0
   21.3770    6.6117    0.0000 O   0  0
   21.7388    7.9869    0.0000 O   0  0
   18.1525    5.8214    0.0000 C   0  0
   18.1525    5.0000    0.0000 O   0  0
   17.4422    6.2317    0.0000 C   0  0
   16.7268    5.8214    0.0000 C   0  0
   16.0109    6.2317    0.0000 C   0  0
   15.2950    5.8214    0.0000 C   0  0
   14.5791    6.2317    0.0000 C   0  0
   13.8632    5.8214    0.0000 C   0  0
   13.1473    6.2317    0.0000 C   0  0
   12.4314    5.8214    0.0000 C   0  0
   11.7155    6.2317    0.0000 C   0  0
   10.9996    5.8214    0.0000 C   0  0
   10.2837    6.2317    0.0000 C   0  0
    9.5678    5.8214    0.0000 C   0  0
    8.8519    6.2317    0.0000 C   0  0
    8.1360    5.8214    0.0000 C   0  0
    7.4201    6.2317    0.0000 C   0  0
   17.1703    7.3604    0.0000 C   0  0
   16.4544    6.9515    0.0000 C   0  0
   15.7385    7.3604    0.0000 C   0  0
   15.0226    6.9515    0.0000 C   0  0
   14.3067    7.3604    0.0000 C   0  0
   13.5908    6.9515    0.0000 C   0  0
   12.8749    7.3604    0.0000 C   0  0
   12.1590    6.9515    0.0000 C   0  0
   11.4431    7.3604    0.0000 C   0  0
   10.7272    6.9515    0.0000 C   0  0
   10.0113    7.3604    0.0000 C   0  0
    9.2954    6.9515    0.0000 C   0  0
    8.5795    7.3604    0.0000 C   0  0
    7.8636    6.9515    0.0000 C   0  0
    7.1477    7.3604    0.0000 C   0  0
    6.4318    6.9515    0.0000 C   0  0
    5.7159    7.3604    0.0000 C   0  0
    5.0000    6.9515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020005

> <Synonyms>
LMGP02020005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26731

> <Molecular_Formula>
C39H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.567241

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.0582    6.8159    0.0000 C   0  0  1  0  0  0
   19.3973    7.1964    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6761    6.1550    0.0000 O   0  0
   20.7193    7.1976    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0169    6.8000    0.0000 O   0  0
   23.6778    6.4184    0.0000 C   0  0
   24.3390    6.8000    0.0000 C   0  0
   25.0000    6.4184    0.0000 N   0  0
   22.3209    7.0833    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3209    7.7794    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3228    6.1462    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9910    6.1462    0.0000 C   0  0
   16.3248    6.1462    0.0000 C   0  0
   15.6586    5.7643    0.0000 C   0  0
   14.9925    6.1462    0.0000 C   0  0
   14.3263    6.1462    0.0000 C   0  0
   13.6601    5.7643    0.0000 C   0  0
   12.9940    6.1462    0.0000 C   0  0
   12.3278    6.1462    0.0000 C   0  0
   11.6616    5.7643    0.0000 C   0  0
   10.9955    6.1462    0.0000 C   0  0
   10.3293    6.1462    0.0000 C   0  0
    9.6631    5.7643    0.0000 C   0  0
    8.9970    6.1462    0.0000 C   0  0
    8.3308    6.1462    0.0000 C   0  0
    7.6647    5.7643    0.0000 C   0  0
    6.9985    6.1462    0.0000 C   0  0
    6.3323    5.7643    0.0000 C   0  0
    5.6662    6.1462    0.0000 C   0  0
    5.0000    5.7643    0.0000 C   0  0
   18.0698    7.1964    0.0000 C   0  0
   17.4036    6.8159    0.0000 C   0  0
   16.7374    7.1964    0.0000 C   0  0
   16.0713    6.8159    0.0000 C   0  0
   15.4051    7.1964    0.0000 C   0  0
   14.7389    6.8159    0.0000 C   0  0
   14.0728    7.1964    0.0000 C   0  0
   13.4066    6.8159    0.0000 C   0  0
   12.7405    7.1964    0.0000 C   0  0
   12.0743    6.8159    0.0000 C   0  0
   11.4081    7.1964    0.0000 C   0  0
   10.7420    6.8159    0.0000 C   0  0
   10.0758    7.1964    0.0000 C   0  0
    9.4096    6.8159    0.0000 C   0  0
    8.7435    7.1964    0.0000 C   0  0
    8.0773    6.8159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020006

> <Synonyms>
LMGP02020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26732

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.0582    6.8159    0.0000 C   0  0  1  0  0  0
   19.3973    7.1964    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6761    6.1550    0.0000 O   0  0
   20.7193    7.1976    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0169    6.8000    0.0000 O   0  0
   23.6778    6.4184    0.0000 C   0  0
   24.3390    6.8000    0.0000 C   0  0
   25.0000    6.4184    0.0000 N   0  0
   22.3209    7.0833    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3209    7.7794    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3228    6.1462    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9910    6.1462    0.0000 C   0  0
   16.3248    5.7643    0.0000 C   0  0
   15.6586    6.1462    0.0000 C   0  0
   14.9925    5.7643    0.0000 C   0  0
   14.3263    5.7643    0.0000 C   0  0
   13.6601    6.1462    0.0000 C   0  0
   12.9940    5.7643    0.0000 C   0  0
   12.3278    5.7643    0.0000 C   0  0
   11.6616    6.1462    0.0000 C   0  0
   10.9955    5.7643    0.0000 C   0  0
   10.3293    5.7643    0.0000 C   0  0
    9.6631    6.1462    0.0000 C   0  0
    8.9970    5.7643    0.0000 C   0  0
    8.3308    5.7643    0.0000 C   0  0
    7.6647    6.1462    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3323    5.7643    0.0000 C   0  0
    5.6662    6.1462    0.0000 C   0  0
    5.0000    5.7643    0.0000 C   0  0
   18.0698    7.1964    0.0000 C   0  0
   17.4036    6.8159    0.0000 C   0  0
   16.7374    7.1964    0.0000 C   0  0
   16.0713    6.8159    0.0000 C   0  0
   15.4051    7.1964    0.0000 C   0  0
   14.7389    6.8159    0.0000 C   0  0
   14.0728    7.1964    0.0000 C   0  0
   13.4066    6.8159    0.0000 C   0  0
   12.7405    7.1964    0.0000 C   0  0
   12.0743    6.8159    0.0000 C   0  0
   11.4081    7.1964    0.0000 C   0  0
   10.7420    6.8159    0.0000 C   0  0
   10.0758    7.1964    0.0000 C   0  0
    9.4096    6.8159    0.0000 C   0  0
    8.7435    7.1964    0.0000 C   0  0
    8.0773    6.8159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020007

> <Synonyms>
LMGP02020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26733

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7055    6.9455    0.0000 C   0  0  1  0  0  0
   18.9974    7.3532    0.0000 C   0  0
   18.2891    6.9455    0.0000 O   0  0
   19.2962    6.2374    0.0000 O   0  0
   20.4138    7.3544    0.0000 C   0  0
   21.1220    6.9455    0.0000 O   0  0
   22.8753    6.9285    0.0000 O   0  0
   23.5835    6.5196    0.0000 C   0  0
   24.2918    6.9285    0.0000 C   0  0
   25.0000    6.5196    0.0000 N   0  0
   22.1297    7.2320    0.0000 P   0  0
   21.7690    6.6067    0.0000 O   0  0
   22.1297    7.9778    0.0000 O   0  0
   18.5543    5.8189    0.0000 C   0  0
   18.5543    5.0000    0.0000 O   0  0
   17.8463    6.2280    0.0000 C   0  0
   17.1330    5.8189    0.0000 C   0  0
   16.4193    6.2280    0.0000 C   0  0
   15.7056    5.8189    0.0000 C   0  0
   14.9919    5.8189    0.0000 C   0  0
   14.2782    6.2280    0.0000 C   0  0
   13.5645    5.8189    0.0000 C   0  0
   12.8508    5.8189    0.0000 C   0  0
   12.1371    6.2280    0.0000 C   0  0
   11.4234    5.8189    0.0000 C   0  0
   10.7097    5.8189    0.0000 C   0  0
    9.9960    6.2280    0.0000 C   0  0
    9.2823    5.8189    0.0000 C   0  0
    8.5685    5.8189    0.0000 C   0  0
    7.8548    6.2280    0.0000 C   0  0
    7.1411    5.8189    0.0000 C   0  0
    6.4274    5.8189    0.0000 C   0  0
    5.7137    6.2280    0.0000 C   0  0
    5.0000    5.8189    0.0000 C   0  0
   17.5751    7.3532    0.0000 C   0  0
   16.8614    6.9455    0.0000 C   0  0
   16.1477    7.3532    0.0000 C   0  0
   15.4340    6.9455    0.0000 C   0  0
   14.7203    7.3532    0.0000 C   0  0
   14.0066    6.9455    0.0000 C   0  0
   13.2929    7.3532    0.0000 C   0  0
   12.5792    6.9455    0.0000 C   0  0
   11.8655    7.3532    0.0000 C   0  0
   11.1518    6.9455    0.0000 C   0  0
   10.4381    7.3532    0.0000 C   0  0
    9.7244    6.9455    0.0000 C   0  0
    9.0106    7.3532    0.0000 C   0  0
    8.2969    6.9455    0.0000 C   0  0
    7.5832    7.3532    0.0000 C   0  0
    6.8695    6.9455    0.0000 C   0  0
    6.1558    7.3532    0.0000 C   0  0
    5.4421    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020008

> <Synonyms>
LMGP02020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26734

> <Molecular_Formula>
C43H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.551591

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.7055    6.9455    0.0000 C   0  0  1  0  0  0
   18.9974    7.3532    0.0000 C   0  0
   18.2891    6.9455    0.0000 O   0  0
   19.2962    6.2374    0.0000 O   0  0
   20.4138    7.3544    0.0000 C   0  0
   21.1220    6.9455    0.0000 O   0  0
   22.8753    6.9285    0.0000 O   0  0
   23.5835    6.5196    0.0000 C   0  0
   24.2918    6.9285    0.0000 C   0  0
   25.0000    6.5196    0.0000 N   0  0
   22.1297    7.2320    0.0000 P   0  0
   21.7690    6.6067    0.0000 O   0  0
   22.1297    7.9778    0.0000 O   0  0
   18.5543    5.8189    0.0000 C   0  0
   18.5543    5.0000    0.0000 O   0  0
   17.8463    6.2280    0.0000 C   0  0
   17.1330    5.8189    0.0000 C   0  0
   16.4193    6.2280    0.0000 C   0  0
   15.7056    5.8189    0.0000 C   0  0
   14.9919    6.2280    0.0000 C   0  0
   14.2782    5.8189    0.0000 C   0  0
   13.5645    6.2280    0.0000 C   0  0
   12.8508    5.8189    0.0000 C   0  0
   12.1371    6.2280    0.0000 C   0  0
   11.4234    5.8189    0.0000 C   0  0
   10.7097    6.2280    0.0000 C   0  0
    9.9960    5.8189    0.0000 C   0  0
    9.2823    6.2280    0.0000 C   0  0
    8.5685    5.8189    0.0000 C   0  0
    7.8548    6.2280    0.0000 C   0  0
    7.1411    5.8189    0.0000 C   0  0
    6.4274    6.2280    0.0000 C   0  0
    5.7137    5.8189    0.0000 C   0  0
    5.0000    6.2280    0.0000 C   0  0
   17.5751    7.3532    0.0000 C   0  0
   16.8614    6.9455    0.0000 C   0  0
   16.1477    7.3532    0.0000 C   0  0
   15.4340    6.9455    0.0000 C   0  0
   14.7203    7.3532    0.0000 C   0  0
   14.0066    6.9455    0.0000 C   0  0
   13.2929    7.3532    0.0000 C   0  0
   12.5792    6.9455    0.0000 C   0  0
   11.8655    7.3532    0.0000 C   0  0
   11.1518    6.9455    0.0000 C   0  0
   10.4381    7.3532    0.0000 C   0  0
    9.7244    6.9455    0.0000 C   0  0
    9.0106    7.3532    0.0000 C   0  0
    8.2969    6.9455    0.0000 C   0  0
    7.5832    7.3532    0.0000 C   0  0
    6.8695    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020009

> <Synonyms>
LMGP02020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26735

> <Molecular_Formula>
C41H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.598541

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.3070    6.9515    0.0000 C   0  0
   18.5968    7.3604    0.0000 C   0  0
   17.8863    6.9515    0.0000 O   0  0
   18.8965    6.2412    0.0000 O   0  0
   20.0176    7.3617    0.0000 C   0  0
   20.7279    6.9515    0.0000 O   0  0
   22.4866    6.9344    0.0000 O   0  0
   23.1969    6.5243    0.0000 C   0  0
   23.9075    6.9344    0.0000 C   0  0
   24.6178    6.5243    0.0000 N   0  0
   21.7387    7.2389    0.0000 P   0  0
   21.3769    6.6117    0.0000 O   0  0
   21.7387    7.9869    0.0000 O   0  0
   18.1524    5.8214    0.0000 C   0  0
   18.1524    5.0000    0.0000 O   0  0
   17.4421    6.2317    0.0000 C   0  0
   16.7267    5.8214    0.0000 C   0  0
   16.0108    6.2317    0.0000 C   0  0
   15.2950    5.8214    0.0000 C   0  0
   14.5791    6.2317    0.0000 C   0  0
   13.8632    5.8214    0.0000 C   0  0
   13.1473    6.2317    0.0000 C   0  0
   12.4314    5.8214    0.0000 C   0  0
   11.7155    6.2317    0.0000 C   0  0
   10.9996    5.8214    0.0000 C   0  0
   10.2837    6.2317    0.0000 C   0  0
    9.5678    5.8214    0.0000 C   0  0
    8.8519    6.2317    0.0000 C   0  0
    8.1360    5.8214    0.0000 C   0  0
    7.4201    6.2317    0.0000 C   0  0
    6.7042    5.8214    0.0000 C   0  0
    5.9883    6.2317    0.0000 C   0  0
   17.1702    7.3604    0.0000 C   0  0
   16.4543    6.9515    0.0000 C   0  0
   15.7384    7.3604    0.0000 C   0  0
   15.0225    6.9515    0.0000 C   0  0
   14.3066    7.3604    0.0000 C   0  0
   13.5907    6.9515    0.0000 C   0  0
   12.8748    7.3604    0.0000 C   0  0
   12.1589    6.9515    0.0000 C   0  0
   11.4430    7.3604    0.0000 C   0  0
   10.7272    6.9515    0.0000 C   0  0
   10.0113    7.3604    0.0000 C   0  0
    9.2954    6.9515    0.0000 C   0  0
    8.5795    7.3604    0.0000 C   0  0
    7.8636    6.9515    0.0000 C   0  0
    7.1477    7.3604    0.0000 C   0  0
    6.4318    6.9515    0.0000 C   0  0
    5.7159    7.3604    0.0000 C   0  0
    5.0000    6.9515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020010

> <Synonyms>
LMGP02020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26736

> <Molecular_Formula>
C41H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.598541

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.3070    6.9515    0.0000 C   0  0  1  0  0  0
   18.5968    7.3604    0.0000 C   0  0
   17.8863    6.9515    0.0000 O   0  0
   18.8965    6.2412    0.0000 O   0  0
   20.0176    7.3617    0.0000 C   0  0
   20.7279    6.9515    0.0000 O   0  0
   22.4866    6.9344    0.0000 O   0  0
   23.1969    6.5243    0.0000 C   0  0
   23.9075    6.9344    0.0000 C   0  0
   24.6178    6.5243    0.0000 N   0  0
   21.7387    7.2389    0.0000 P   0  0
   21.3769    6.6117    0.0000 O   0  0
   21.7387    7.9869    0.0000 O   0  0
   18.1524    5.8214    0.0000 C   0  0
   18.1524    5.0000    0.0000 O   0  0
   17.4421    6.2317    0.0000 C   0  0
   16.7267    5.8214    0.0000 C   0  0
   16.0108    6.2317    0.0000 C   0  0
   15.2950    5.8214    0.0000 C   0  0
   14.5791    6.2317    0.0000 C   0  0
   13.8632    5.8214    0.0000 C   0  0
   13.1473    6.2317    0.0000 C   0  0
   12.4314    5.8214    0.0000 C   0  0
   11.7155    6.2317    0.0000 C   0  0
   10.9996    5.8214    0.0000 C   0  0
   10.2837    6.2317    0.0000 C   0  0
    9.5678    5.8214    0.0000 C   0  0
    8.8519    6.2317    0.0000 C   0  0
    8.1360    5.8214    0.0000 C   0  0
    7.4201    6.2317    0.0000 C   0  0
    6.7042    5.8214    0.0000 C   0  0
    5.9883    6.2317    0.0000 C   0  0
   17.1702    7.3604    0.0000 C   0  0
   16.4543    6.9515    0.0000 C   0  0
   15.7384    7.3604    0.0000 C   0  0
   15.0225    6.9515    0.0000 C   0  0
   14.3066    7.3604    0.0000 C   0  0
   13.5907    6.9515    0.0000 C   0  0
   12.8748    7.3604    0.0000 C   0  0
   12.1589    6.9515    0.0000 C   0  0
   11.4430    7.3604    0.0000 C   0  0
   10.7272    6.9515    0.0000 C   0  0
   10.0113    7.3604    0.0000 C   0  0
    9.2954    6.9515    0.0000 C   0  0
    8.5795    7.3604    0.0000 C   0  0
    7.8636    6.9515    0.0000 C   0  0
    7.1477    7.3604    0.0000 C   0  0
    6.4318    6.9515    0.0000 C   0  0
    5.7159    7.3604    0.0000 C   0  0
    5.0000    6.9515    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020011

> <Synonyms>
LMGP02020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26737

> <Molecular_Formula>
C41H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.598541

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.0582    6.8159    0.0000 C   0  0
   19.3973    7.1964    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6761    6.1550    0.0000 O   0  0
   20.7193    7.1976    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0169    6.8000    0.0000 O   0  0
   23.6778    6.4184    0.0000 C   0  0
   24.3390    6.8000    0.0000 C   0  0
   25.0000    6.4184    0.0000 N   0  0
   22.3209    7.0833    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3209    7.7794    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3228    6.1462    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9910    6.1462    0.0000 C   0  0
   16.3248    5.7643    0.0000 C   0  0
   15.6586    6.1462    0.0000 C   0  0
   14.9925    5.7643    0.0000 C   0  0
   14.3263    6.1462    0.0000 C   0  0
   13.6601    5.7643    0.0000 C   0  0
   12.9940    6.1462    0.0000 C   0  0
   12.3278    5.7643    0.0000 C   0  0
   11.6616    6.1462    0.0000 C   0  0
   10.9955    5.7643    0.0000 C   0  0
   10.3293    6.1462    0.0000 C   0  0
    9.6631    5.7643    0.0000 C   0  0
    8.9970    6.1462    0.0000 C   0  0
    8.3308    5.7643    0.0000 C   0  0
    7.6647    6.1462    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3323    6.1462    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1462    0.0000 C   0  0
   18.0698    7.1964    0.0000 C   0  0
   17.4036    6.8159    0.0000 C   0  0
   16.7374    7.1964    0.0000 C   0  0
   16.0713    6.8159    0.0000 C   0  0
   15.4051    7.1964    0.0000 C   0  0
   14.7389    6.8159    0.0000 C   0  0
   14.0728    7.1964    0.0000 C   0  0
   13.4066    6.8159    0.0000 C   0  0
   12.7405    7.1964    0.0000 C   0  0
   12.0743    6.8159    0.0000 C   0  0
   11.4081    7.1964    0.0000 C   0  0
   10.7420    6.8159    0.0000 C   0  0
   10.0758    7.1964    0.0000 C   0  0
    9.4096    6.8159    0.0000 C   0  0
    8.7435    7.1964    0.0000 C   0  0
    8.0773    6.8159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020012

> <Synonyms>
LMGP02020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26738

> <Molecular_Formula>
C43H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.629841

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7055    6.9455    0.0000 C   0  0
   18.9974    7.3532    0.0000 C   0  0
   18.2891    6.9455    0.0000 O   0  0
   19.2962    6.2374    0.0000 O   0  0
   20.4138    7.3544    0.0000 C   0  0
   21.1220    6.9455    0.0000 O   0  0
   22.8753    6.9285    0.0000 O   0  0
   23.5835    6.5196    0.0000 C   0  0
   24.2918    6.9285    0.0000 C   0  0
   25.0000    6.5196    0.0000 N   0  0
   22.1297    7.2320    0.0000 P   0  0
   21.7690    6.6067    0.0000 O   0  0
   22.1297    7.9778    0.0000 O   0  0
   18.5543    5.8189    0.0000 C   0  0
   18.5543    5.0000    0.0000 O   0  0
   17.8463    6.2280    0.0000 C   0  0
   17.1330    5.8189    0.0000 C   0  0
   16.4193    6.2280    0.0000 C   0  0
   15.7056    5.8189    0.0000 C   0  0
   14.9919    6.2280    0.0000 C   0  0
   14.2782    5.8189    0.0000 C   0  0
   13.5645    6.2280    0.0000 C   0  0
   12.8508    5.8189    0.0000 C   0  0
   12.1371    6.2280    0.0000 C   0  0
   11.4234    5.8189    0.0000 C   0  0
   10.7097    6.2280    0.0000 C   0  0
    9.9960    5.8189    0.0000 C   0  0
    9.2823    6.2280    0.0000 C   0  0
    8.5685    5.8189    0.0000 C   0  0
    7.8548    6.2280    0.0000 C   0  0
    7.1411    5.8189    0.0000 C   0  0
    6.4274    6.2280    0.0000 C   0  0
    5.7137    5.8189    0.0000 C   0  0
    5.0000    6.2280    0.0000 C   0  0
   17.5751    7.3532    0.0000 C   0  0
   16.8614    6.9455    0.0000 C   0  0
   16.1477    7.3532    0.0000 C   0  0
   15.4340    6.9455    0.0000 C   0  0
   14.7203    7.3532    0.0000 C   0  0
   14.0066    6.9455    0.0000 C   0  0
   13.2929    7.3532    0.0000 C   0  0
   12.5792    6.9455    0.0000 C   0  0
   11.8655    7.3532    0.0000 C   0  0
   11.1518    6.9455    0.0000 C   0  0
   10.4381    7.3532    0.0000 C   0  0
    9.7244    6.9455    0.0000 C   0  0
    9.0106    7.3532    0.0000 C   0  0
    8.2969    6.9455    0.0000 C   0  0
    7.5832    7.3532    0.0000 C   0  0
    6.8695    6.9455    0.0000 C   0  0
    6.1558    7.3532    0.0000 C   0  0
    5.4421    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020013

> <Synonyms>
LMGP02020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26739

> <Molecular_Formula>
C43H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.629841

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.7055    6.9455    0.0000 C   0  0  1  0  0  0
   18.9974    7.3532    0.0000 C   0  0
   18.2891    6.9455    0.0000 O   0  0
   19.2962    6.2374    0.0000 O   0  0
   20.4138    7.3544    0.0000 C   0  0
   21.1220    6.9455    0.0000 O   0  0
   22.8753    6.9285    0.0000 O   0  0
   23.5835    6.5196    0.0000 C   0  0
   24.2918    6.9285    0.0000 C   0  0
   25.0000    6.5196    0.0000 N   0  0
   22.1297    7.2320    0.0000 P   0  0
   21.7690    6.6067    0.0000 O   0  0
   22.1297    7.9778    0.0000 O   0  0
   18.5543    5.8189    0.0000 C   0  0
   18.5543    5.0000    0.0000 O   0  0
   17.8463    6.2280    0.0000 C   0  0
   17.1330    5.8189    0.0000 C   0  0
   16.4193    6.2280    0.0000 C   0  0
   15.7056    5.8189    0.0000 C   0  0
   14.9919    6.2280    0.0000 C   0  0
   14.2782    5.8189    0.0000 C   0  0
   13.5645    6.2280    0.0000 C   0  0
   12.8508    5.8189    0.0000 C   0  0
   12.1371    6.2280    0.0000 C   0  0
   11.4234    5.8189    0.0000 C   0  0
   10.7097    6.2280    0.0000 C   0  0
    9.9960    5.8189    0.0000 C   0  0
    9.2823    6.2280    0.0000 C   0  0
    8.5685    5.8189    0.0000 C   0  0
    7.8548    6.2280    0.0000 C   0  0
    7.1411    5.8189    0.0000 C   0  0
    6.4274    6.2280    0.0000 C   0  0
    5.7137    5.8189    0.0000 C   0  0
    5.0000    6.2280    0.0000 C   0  0
   17.5751    7.3532    0.0000 C   0  0
   16.8614    6.9455    0.0000 C   0  0
   16.1477    7.3532    0.0000 C   0  0
   15.4340    6.9455    0.0000 C   0  0
   14.7203    7.3532    0.0000 C   0  0
   14.0066    6.9455    0.0000 C   0  0
   13.2929    7.3532    0.0000 C   0  0
   12.5792    6.9455    0.0000 C   0  0
   11.8655    7.3532    0.0000 C   0  0
   11.1518    6.9455    0.0000 C   0  0
   10.4381    7.3532    0.0000 C   0  0
    9.7244    6.9455    0.0000 C   0  0
    9.0106    7.3532    0.0000 C   0  0
    8.2969    6.9455    0.0000 C   0  0
    7.5832    7.3532    0.0000 C   0  0
    6.8695    6.9455    0.0000 C   0  0
    6.1558    7.3532    0.0000 C   0  0
    5.4421    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020014

> <Synonyms>
LMGP02020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26740

> <Molecular_Formula>
C43H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.629841

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.0582    6.8159    0.0000 C   0  0  1  0  0  0
   19.3973    7.1964    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6761    6.1550    0.0000 O   0  0
   20.7193    7.1976    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0169    6.8000    0.0000 O   0  0
   23.6778    6.4184    0.0000 C   0  0
   24.3390    6.8000    0.0000 C   0  0
   25.0000    6.4184    0.0000 N   0  0
   22.3209    7.0833    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3209    7.7794    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3228    6.1462    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9910    6.1462    0.0000 C   0  0
   16.3248    5.7643    0.0000 C   0  0
   15.6586    6.1462    0.0000 C   0  0
   14.9925    5.7643    0.0000 C   0  0
   14.3263    6.1462    0.0000 C   0  0
   13.6601    5.7643    0.0000 C   0  0
   12.9940    6.1462    0.0000 C   0  0
   12.3278    5.7643    0.0000 C   0  0
   11.6616    6.1462    0.0000 C   0  0
   10.9955    5.7643    0.0000 C   0  0
   10.3293    6.1462    0.0000 C   0  0
    9.6631    5.7643    0.0000 C   0  0
    8.9970    6.1462    0.0000 C   0  0
    8.3308    5.7643    0.0000 C   0  0
    7.6647    6.1462    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3323    6.1462    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1462    0.0000 C   0  0
   18.0698    7.1964    0.0000 C   0  0
   17.4036    6.8159    0.0000 C   0  0
   16.7374    7.1964    0.0000 C   0  0
   16.0713    6.8159    0.0000 C   0  0
   15.4051    7.1964    0.0000 C   0  0
   14.7389    6.8159    0.0000 C   0  0
   14.0728    7.1964    0.0000 C   0  0
   13.4066    6.8159    0.0000 C   0  0
   12.7405    7.1964    0.0000 C   0  0
   12.0743    6.8159    0.0000 C   0  0
   11.4081    7.1964    0.0000 C   0  0
   10.7420    6.8159    0.0000 C   0  0
   10.0758    7.1964    0.0000 C   0  0
    9.4096    6.8159    0.0000 C   0  0
    8.7435    7.1964    0.0000 C   0  0
    8.0773    6.8159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020015

> <Synonyms>
LMGP02020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020015

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26741

> <Molecular_Formula>
C43H88NO7P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.629841

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.0582    6.8159    0.0000 C   0  0
   19.3973    7.1964    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6761    6.1550    0.0000 O   0  0
   20.7193    7.1976    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0169    6.8000    0.0000 O   0  0
   23.6778    6.4184    0.0000 C   0  0
   24.3390    6.8000    0.0000 C   0  0
   25.0000    6.4184    0.0000 N   0  0
   22.3209    7.0833    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3209    7.7794    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3228    6.1462    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9910    6.1462    0.0000 C   0  0
   16.3248    5.7643    0.0000 C   0  0
   15.6586    6.1462    0.0000 C   0  0
   14.9925    5.7643    0.0000 C   0  0
   14.3263    6.1462    0.0000 C   0  0
   13.6601    5.7643    0.0000 C   0  0
   12.9940    6.1462    0.0000 C   0  0
   12.3278    5.7643    0.0000 C   0  0
   11.6616    6.1462    0.0000 C   0  0
   10.9955    5.7643    0.0000 C   0  0
   10.3293    6.1462    0.0000 C   0  0
    9.6631    5.7643    0.0000 C   0  0
    8.9970    6.1462    0.0000 C   0  0
    8.3308    5.7643    0.0000 C   0  0
    7.6647    6.1462    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3323    6.1462    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1462    0.0000 C   0  0
   18.0698    7.1964    0.0000 C   0  0
   17.4036    6.8159    0.0000 C   0  0
   16.7374    7.1964    0.0000 C   0  0
   16.0713    6.8159    0.0000 C   0  0
   15.4051    7.1964    0.0000 C   0  0
   14.7389    6.8159    0.0000 C   0  0
   14.0728    7.1964    0.0000 C   0  0
   13.4066    6.8159    0.0000 C   0  0
   12.7405    7.1964    0.0000 C   0  0
   12.0743    6.8159    0.0000 C   0  0
   11.4081    7.1964    0.0000 C   0  0
   10.7420    6.8159    0.0000 C   0  0
   10.0758    7.1964    0.0000 C   0  0
    9.4096    6.8159    0.0000 C   0  0
    8.7435    7.1964    0.0000 C   0  0
    8.0773    6.8159    0.0000 C   0  0
    7.4111    7.1964    0.0000 C   0  0
    6.7450    6.8159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020016

> <Synonyms>
LMGP02020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020016

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26742

> <Molecular_Formula>
C45H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.661141

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.0582    6.8159    0.0000 C   0  0  1  0  0  0
   19.3973    7.1964    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6761    6.1550    0.0000 O   0  0
   20.7193    7.1976    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0169    6.8000    0.0000 O   0  0
   23.6778    6.4184    0.0000 C   0  0
   24.3390    6.8000    0.0000 C   0  0
   25.0000    6.4184    0.0000 N   0  0
   22.3209    7.0833    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3209    7.7794    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3228    6.1462    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9910    6.1462    0.0000 C   0  0
   16.3248    5.7643    0.0000 C   0  0
   15.6586    6.1462    0.0000 C   0  0
   14.9925    5.7643    0.0000 C   0  0
   14.3263    6.1462    0.0000 C   0  0
   13.6601    5.7643    0.0000 C   0  0
   12.9940    6.1462    0.0000 C   0  0
   12.3278    5.7643    0.0000 C   0  0
   11.6616    6.1462    0.0000 C   0  0
   10.9955    5.7643    0.0000 C   0  0
   10.3293    6.1462    0.0000 C   0  0
    9.6631    5.7643    0.0000 C   0  0
    8.9970    6.1462    0.0000 C   0  0
    8.3308    5.7643    0.0000 C   0  0
    7.6647    6.1462    0.0000 C   0  0
    6.9985    5.7643    0.0000 C   0  0
    6.3323    6.1462    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1462    0.0000 C   0  0
   18.0698    7.1964    0.0000 C   0  0
   17.4036    6.8159    0.0000 C   0  0
   16.7374    7.1964    0.0000 C   0  0
   16.0713    6.8159    0.0000 C   0  0
   15.4051    7.1964    0.0000 C   0  0
   14.7389    6.8159    0.0000 C   0  0
   14.0728    7.1964    0.0000 C   0  0
   13.4066    6.8159    0.0000 C   0  0
   12.7405    7.1964    0.0000 C   0  0
   12.0743    6.8159    0.0000 C   0  0
   11.4081    7.1964    0.0000 C   0  0
   10.7420    6.8159    0.0000 C   0  0
   10.0758    7.1964    0.0000 C   0  0
    9.4096    6.8159    0.0000 C   0  0
    8.7435    7.1964    0.0000 C   0  0
    8.0773    6.8159    0.0000 C   0  0
    7.4111    7.1964    0.0000 C   0  0
    6.7450    6.8159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020017

> <Synonyms>
LMGP02020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26743

> <Molecular_Formula>
C45H92NO7P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.661141

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.7055    6.9455    0.0000 C   0  0  1  0  0  0
   18.9974    7.3531    0.0000 C   0  0
   18.2890    6.9455    0.0000 O   0  0
   19.2961    6.2374    0.0000 O   0  0
   20.4138    7.3544    0.0000 C   0  0
   21.1220    6.9455    0.0000 O   0  0
   22.8754    6.9285    0.0000 O   0  0
   23.5835    6.5195    0.0000 C   0  0
   24.2918    6.9285    0.0000 C   0  0
   25.0000    6.5195    0.0000 N   0  0
   22.1297    7.2319    0.0000 P   0  0
   21.7690    6.6067    0.0000 O   0  0
   22.1297    7.9777    0.0000 O   0  0
   18.5543    5.8189    0.0000 C   0  0
   18.5543    5.0000    0.0000 O   0  0
   17.8462    6.2279    0.0000 C   0  0
   17.1330    5.8189    0.0000 C   0  0
   16.4192    6.2279    0.0000 C   0  0
   15.7056    5.8189    0.0000 C   0  0
   14.9919    5.8189    0.0000 C   0  0
   14.2782    6.2279    0.0000 C   0  0
   13.5645    5.8189    0.0000 C   0  0
   12.8507    5.8189    0.0000 C   0  0
   12.1371    6.2279    0.0000 C   0  0
   11.4234    5.8189    0.0000 C   0  0
   10.7097    5.8189    0.0000 C   0  0
    9.9960    6.2279    0.0000 C   0  0
    9.2823    5.8189    0.0000 C   0  0
    8.5685    5.8189    0.0000 C   0  0
    7.8548    6.2279    0.0000 C   0  0
    7.1411    5.8189    0.0000 C   0  0
    6.4274    6.2279    0.0000 C   0  0
    5.7137    5.8189    0.0000 C   0  0
    5.0000    6.2279    0.0000 C   0  0
   17.5751    7.3531    0.0000 C   0  0
   16.8613    6.9455    0.0000 C   0  0
   16.1476    7.3531    0.0000 C   0  0
   15.4340    6.9455    0.0000 C   0  0
   14.7203    7.3531    0.0000 C   0  0
   14.0066    6.9455    0.0000 C   0  0
   13.2929    7.3531    0.0000 C   0  0
   12.5791    6.9455    0.0000 C   0  0
   11.8654    7.3531    0.0000 C   0  0
   11.1517    6.9455    0.0000 C   0  0
   10.4380    7.3531    0.0000 C   0  0
    9.7243    6.9455    0.0000 C   0  0
    9.0106    7.3531    0.0000 C   0  0
    8.2968    6.9455    0.0000 C   0  0
    7.5831    7.3531    0.0000 C   0  0
    6.8694    6.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02020019

> <Synonyms>
LMGP02020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02020019

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26744

> <Molecular_Formula>
C41H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.535941

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.3834    6.9619    0.0000 C   0  0  1  0  0  0
   18.6693    7.3729    0.0000 C   0  0
   17.9550    6.9619    0.0000 O   0  0
   18.9705    6.2478    0.0000 O   0  0
   20.0977    7.3742    0.0000 C   0  0
   20.8118    6.9619    0.0000 O   0  0
   22.5799    6.9447    0.0000 O   0  0
   23.2940    6.5323    0.0000 C   0  0
   24.0083    6.9447    0.0000 C   0  0
   24.7225    6.5323    0.0000 N   0  0
   21.8279    7.2507    0.0000 P   0  0
   21.4643    6.6202    0.0000 O   0  0
   21.8279    8.0027    0.0000 O   0  0
   18.2225    5.8258    0.0000 C   0  0
   18.2225    5.0000    0.0000 O   0  0
   17.5084    6.2383    0.0000 C   0  0
   16.7893    5.8258    0.0000 C   0  0
   16.0696    6.2383    0.0000 C   0  0
   15.3500    5.8258    0.0000 C   0  0
   14.6302    6.2383    0.0000 C   0  0
   13.9105    5.8258    0.0000 C   0  0
   13.1908    6.2383    0.0000 C   0  0
   12.4711    5.8258    0.0000 C   0  0
   11.7514    5.8258    0.0000 C   0  0
   11.0317    6.2383    0.0000 C   0  0
   10.3119    5.8258    0.0000 C   0  0
    9.5922    6.2383    0.0000 C   0  0
    8.8725    5.8258    0.0000 C   0  0
    8.1528    6.2383    0.0000 C   0  0
    7.4331    5.8258    0.0000 C   0  0
    6.7134    6.2383    0.0000 C   0  0
    5.9936    5.8258    0.0000 C   0  0
   17.2351    7.3729    0.0000 C   0  0
   16.5154    7.3729    0.0000 C   0  0
   15.7957    6.9619    0.0000 C   0  0
   15.0760    7.3729    0.0000 C   0  0
   14.3562    6.9619    0.0000 C   0  0
   13.6365    7.3729    0.0000 C   0  0
   12.9168    6.9619    0.0000 C   0  0
   12.1971    7.3729    0.0000 C   0  0
   11.4774    6.9619    0.0000 C   0  0
   10.7577    7.3729    0.0000 C   0  0
   10.0380    6.9619    0.0000 C   0  0
    9.3183    7.3729    0.0000 C   0  0
    8.5986    6.9619    0.0000 C   0  0
    7.8789    7.3729    0.0000 C   0  0
    7.1592    6.9619    0.0000 C   0  0
    6.4394    7.3729    0.0000 C   0  0
    5.7197    6.9619    0.0000 C   0  0
    5.0000    7.3729    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02030004

> <Synonyms>
LMGP02030004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02030004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26745

> <Molecular_Formula>
C41H80NO7P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.567241

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   20.0581    6.8159    0.0000 C   0  0  1  0  0  0
   19.3972    7.1963    0.0000 C   0  0
   18.7361    6.8159    0.0000 O   0  0
   19.6760    6.1550    0.0000 O   0  0
   20.7193    7.1975    0.0000 C   0  0
   21.3803    6.8159    0.0000 O   0  0
   23.0168    6.8000    0.0000 O   0  0
   23.6778    6.4183    0.0000 C   0  0
   24.3389    6.8000    0.0000 C   0  0
   25.0000    6.4183    0.0000 N   0  0
   22.3208    7.0832    0.0000 P   0  0
   21.9842    6.4997    0.0000 O   0  0
   22.3208    7.7793    0.0000 O   0  0
   18.9837    5.7643    0.0000 C   0  0
   18.9837    5.0000    0.0000 O   0  0
   18.3227    6.1461    0.0000 C   0  0
   17.6571    5.7643    0.0000 C   0  0
   16.9909    6.1461    0.0000 C   0  0
   16.3248    6.1461    0.0000 C   0  0
   15.6586    5.7643    0.0000 C   0  0
   14.9925    6.1461    0.0000 C   0  0
   14.3263    6.1461    0.0000 C   0  0
   13.6602    5.7643    0.0000 C   0  0
   12.9939    6.1461    0.0000 C   0  0
   12.3278    6.1461    0.0000 C   0  0
   11.6616    5.7643    0.0000 C   0  0
   10.9955    6.1461    0.0000 C   0  0
   10.3294    6.1461    0.0000 C   0  0
    9.6632    5.7643    0.0000 C   0  0
    8.9970    6.1461    0.0000 C   0  0
    8.3308    6.1461    0.0000 C   0  0
    7.6647    5.7643    0.0000 C   0  0
    6.9985    6.1461    0.0000 C   0  0
    6.3324    6.1461    0.0000 C   0  0
    5.6662    5.7643    0.0000 C   0  0
    5.0000    6.1461    0.0000 C   0  0
   18.0697    7.1963    0.0000 C   0  0
   17.4036    7.1963    0.0000 C   0  0
   16.7373    6.8159    0.0000 C   0  0
   16.0712    7.1963    0.0000 C   0  0
   15.4050    6.8159    0.0000 C   0  0
   14.7389    7.1963    0.0000 C   0  0
   14.0728    6.8159    0.0000 C   0  0
   13.4066    7.1963    0.0000 C   0  0
   12.7404    6.8159    0.0000 C   0  0
   12.0742    7.1963    0.0000 C   0  0
   11.4081    6.8159    0.0000 C   0  0
   10.7419    7.1963    0.0000 C   0  0
   10.0758    6.8159    0.0000 C   0  0
    9.4096    7.1963    0.0000 C   0  0
    8.7434    6.8159    0.0000 C   0  0
    8.0773    7.1963    0.0000 C   0  0
    7.4111    6.8159    0.0000 C   0  0
    6.7450    7.1963    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  4  1  0
 11  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02030005

> <Synonyms>
LMGP02030005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02030005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26746

> <Molecular_Formula>
C45H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.551591

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.2751    6.1277    0.0000 C   0  0
   18.5664    6.5357    0.0000 C   0  0
   17.8574    6.1277    0.0000 O   0  0
   18.8654    5.4189    0.0000 O   0  0
   19.9841    6.5370    0.0000 C   0  0
   20.6929    6.1277    0.0000 O   0  0
   22.4478    6.1107    0.0000 O   0  0
   23.1567    5.7013    0.0000 C   0  0
   23.8657    6.1107    0.0000 C   0  0
   24.5744    5.7013    0.0000 N   0  0
   21.7016    6.4145    0.0000 P   0  0
   21.3405    5.7885    0.0000 O   0  0
   21.7016    7.1608    0.0000 O   0  0
   18.1229    5.0000    0.0000 C   0  0
   17.4083    5.4189    0.0000 C   0  0
   16.6940    5.0000    0.0000 C   0  0
   15.9797    5.4189    0.0000 C   0  0
   15.2654    5.0000    0.0000 C   0  0
   14.5510    5.4189    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1224    5.4189    0.0000 C   0  0
   12.4081    5.0000    0.0000 C   0  0
   11.6938    5.4189    0.0000 C   0  0
   10.9794    5.0000    0.0000 C   0  0
   10.2651    5.4189    0.0000 C   0  0
    9.5508    5.0000    0.0000 C   0  0
    8.8365    5.4189    0.0000 C   0  0
    8.1222    5.0000    0.0000 C   0  0
    7.4078    5.4189    0.0000 C   0  0
    6.6935    5.0000    0.0000 C   0  0
    5.9792    5.4189    0.0000 C   0  0
   17.1434    6.5356    0.0000 C   0  0
   16.4291    6.1277    0.0000 C   0  0
   15.7148    6.5356    0.0000 C   0  0
   15.0005    6.1277    0.0000 C   0  0
   14.2861    6.5356    0.0000 C   0  0
   13.5718    6.1277    0.0000 C   0  0
   12.8575    6.5356    0.0000 C   0  0
   12.1432    6.1277    0.0000 C   0  0
   11.4289    6.5356    0.0000 C   0  0
   10.7145    6.1277    0.0000 C   0  0
   10.0002    6.5356    0.0000 C   0  0
    9.2859    6.1277    0.0000 C   0  0
    8.5716    6.5356    0.0000 C   0  0
    7.8573    6.1277    0.0000 C   0  0
    7.1430    6.5356    0.0000 C   0  0
    6.4286    6.1277    0.0000 C   0  0
    5.7143    6.5356    0.0000 C   0  0
    5.0000    6.1277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040002

> <Synonyms>
LMGP02040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCCCC

> <MMDid>
26747

> <Molecular_Formula>
C41H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.619276

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.8469    6.1278    0.0000 C   0  0
   17.1382    6.5357    0.0000 C   0  0
   16.4292    6.1278    0.0000 O   0  0
   17.4372    5.4189    0.0000 O   0  0
   18.5559    6.5370    0.0000 C   0  0
   19.2647    6.1278    0.0000 O   0  0
   21.0197    6.1107    0.0000 O   0  0
   21.7286    5.7013    0.0000 C   0  0
   22.4376    6.1107    0.0000 C   0  0
   23.1464    5.7013    0.0000 N   0  0
   20.2734    6.4145    0.0000 P   0  0
   19.9124    5.7886    0.0000 O   0  0
   20.2734    7.1609    0.0000 O   0  0
   16.6947    5.0000    0.0000 C   0  0
   15.9800    5.4189    0.0000 C   0  0
   15.2657    5.0000    0.0000 C   0  0
   14.5514    5.4189    0.0000 C   0  0
   13.8370    5.0000    0.0000 C   0  0
   13.1227    5.4189    0.0000 C   0  0
   12.4083    5.0000    0.0000 C   0  0
   11.6940    5.4189    0.0000 C   0  0
   10.9796    5.0000    0.0000 C   0  0
   10.2653    5.4189    0.0000 C   0  0
    9.5510    5.0000    0.0000 C   0  0
    8.8366    5.4189    0.0000 C   0  0
    8.1223    5.0000    0.0000 C   0  0
    7.4079    5.4189    0.0000 C   0  0
    6.6936    5.0000    0.0000 C   0  0
    5.9792    5.4189    0.0000 C   0  0
   15.7151    6.5356    0.0000 C   0  0
   15.0008    6.1278    0.0000 C   0  0
   14.2865    6.5356    0.0000 C   0  0
   13.5721    6.1278    0.0000 C   0  0
   12.8578    6.5356    0.0000 C   0  0
   12.1434    6.1278    0.0000 C   0  0
   11.4291    6.5356    0.0000 C   0  0
   10.7147    6.1278    0.0000 C   0  0
   10.0004    6.5356    0.0000 C   0  0
    9.2861    6.1278    0.0000 C   0  0
    8.5717    6.5356    0.0000 C   0  0
    7.8574    6.1278    0.0000 C   0  0
    7.1430    6.5356    0.0000 C   0  0
    6.4287    6.1278    0.0000 C   0  0
    5.7143    6.5356    0.0000 C   0  0
    5.0000    6.1278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040003

> <Synonyms>
LMGP02040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC

> <MMDid>
26748

> <Molecular_Formula>
C37H78NO6P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.556676

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.8469    6.1278    0.0000 C   0  0  1  0  0  0
   17.1382    6.5357    0.0000 C   0  0
   16.4292    6.1278    0.0000 O   0  0
   17.4372    5.4189    0.0000 O   0  0
   18.5559    6.5370    0.0000 C   0  0
   19.2647    6.1278    0.0000 O   0  0
   21.0197    6.1107    0.0000 O   0  0
   21.7286    5.7013    0.0000 C   0  0
   22.4376    6.1107    0.0000 C   0  0
   23.1464    5.7013    0.0000 N   0  0
   20.2734    6.4145    0.0000 P   0  0
   19.9124    5.7886    0.0000 O   0  0
   20.2734    7.1609    0.0000 O   0  0
   16.6947    5.0000    0.0000 C   0  0
   15.9800    5.4189    0.0000 C   0  0
   15.2657    5.0000    0.0000 C   0  0
   14.5514    5.4189    0.0000 C   0  0
   13.8370    5.0000    0.0000 C   0  0
   13.1227    5.4189    0.0000 C   0  0
   12.4083    5.0000    0.0000 C   0  0
   11.6940    5.4189    0.0000 C   0  0
   10.9796    5.0000    0.0000 C   0  0
   10.2653    5.4189    0.0000 C   0  0
    9.5510    5.0000    0.0000 C   0  0
    8.8366    5.4189    0.0000 C   0  0
    8.1223    5.0000    0.0000 C   0  0
    7.4079    5.4189    0.0000 C   0  0
    6.6936    5.0000    0.0000 C   0  0
    5.9792    5.4189    0.0000 C   0  0
   15.7151    6.5356    0.0000 C   0  0
   15.0008    6.1278    0.0000 C   0  0
   14.2865    6.5356    0.0000 C   0  0
   13.5721    6.1278    0.0000 C   0  0
   12.8578    6.5356    0.0000 C   0  0
   12.1434    6.1278    0.0000 C   0  0
   11.4291    6.5356    0.0000 C   0  0
   10.7147    6.1278    0.0000 C   0  0
   10.0004    6.5356    0.0000 C   0  0
    9.2861    6.1278    0.0000 C   0  0
    8.5717    6.5356    0.0000 C   0  0
    7.8574    6.1278    0.0000 C   0  0
    7.1430    6.5356    0.0000 C   0  0
    6.4287    6.1278    0.0000 C   0  0
    5.7143    6.5356    0.0000 C   0  0
    5.0000    6.1278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040004

> <Synonyms>
LMGP02040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC

> <MMDid>
26749

> <Molecular_Formula>
C37H78NO6P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.556676

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.2751    6.1277    0.0000 C   0  0  1  0  0  0
   18.5664    6.5357    0.0000 C   0  0
   17.8574    6.1277    0.0000 O   0  0
   18.8654    5.4189    0.0000 O   0  0
   19.9841    6.5370    0.0000 C   0  0
   20.6929    6.1277    0.0000 O   0  0
   22.4478    6.1107    0.0000 O   0  0
   23.1567    5.7013    0.0000 C   0  0
   23.8657    6.1107    0.0000 C   0  0
   24.5744    5.7013    0.0000 N   0  0
   21.7016    6.4145    0.0000 P   0  0
   21.3405    5.7885    0.0000 O   0  0
   21.7016    7.1608    0.0000 O   0  0
   18.1229    5.0000    0.0000 C   0  0
   17.4083    5.4189    0.0000 C   0  0
   16.6940    5.0000    0.0000 C   0  0
   15.9797    5.4189    0.0000 C   0  0
   15.2654    5.0000    0.0000 C   0  0
   14.5510    5.4189    0.0000 C   0  0
   13.8367    5.0000    0.0000 C   0  0
   13.1224    5.4189    0.0000 C   0  0
   12.4081    5.0000    0.0000 C   0  0
   11.6938    5.4189    0.0000 C   0  0
   10.9794    5.0000    0.0000 C   0  0
   10.2651    5.4189    0.0000 C   0  0
    9.5508    5.0000    0.0000 C   0  0
    8.8365    5.4189    0.0000 C   0  0
    8.1222    5.0000    0.0000 C   0  0
    7.4078    5.4189    0.0000 C   0  0
    6.6935    5.0000    0.0000 C   0  0
    5.9792    5.4189    0.0000 C   0  0
   17.1434    6.5356    0.0000 C   0  0
   16.4291    6.1277    0.0000 C   0  0
   15.7148    6.5356    0.0000 C   0  0
   15.0005    6.1277    0.0000 C   0  0
   14.2861    6.5356    0.0000 C   0  0
   13.5718    6.1277    0.0000 C   0  0
   12.8575    6.5356    0.0000 C   0  0
   12.1432    6.1277    0.0000 C   0  0
   11.4289    6.5356    0.0000 C   0  0
   10.7145    6.1277    0.0000 C   0  0
   10.0002    6.5356    0.0000 C   0  0
    9.2859    6.1277    0.0000 C   0  0
    8.5716    6.5356    0.0000 C   0  0
    7.8573    6.1277    0.0000 C   0  0
    7.1430    6.5356    0.0000 C   0  0
    6.4286    6.1277    0.0000 C   0  0
    5.7143    6.5356    0.0000 C   0  0
    5.0000    6.1277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040005

> <Synonyms>
LMGP02040005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCCCC

> <MMDid>
26750

> <Molecular_Formula>
C41H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.619276

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.9537    6.0739    0.0000 C   0  0  1  0  0  0
   19.2789    6.4623    0.0000 C   0  0
   18.6038    6.0739    0.0000 O   0  0
   19.5637    5.3989    0.0000 O   0  0
   20.6289    6.4636    0.0000 C   0  0
   21.3038    6.0739    0.0000 O   0  0
   22.9750    6.0576    0.0000 O   0  0
   23.6500    5.6678    0.0000 C   0  0
   24.3251    6.0576    0.0000 C   0  0
   25.0000    5.6678    0.0000 N   0  0
   22.2643    6.3469    0.0000 P   0  0
   21.9206    5.7509    0.0000 O   0  0
   22.2643    7.0576    0.0000 O   0  0
   18.8566    5.0000    0.0000 C   0  0
   18.1761    5.3989    0.0000 C   0  0
   17.4959    5.0000    0.0000 C   0  0
   16.8157    5.3989    0.0000 C   0  0
   16.1355    5.0000    0.0000 C   0  0
   15.4553    5.3989    0.0000 C   0  0
   14.7751    5.0000    0.0000 C   0  0
   14.0949    5.3989    0.0000 C   0  0
   13.4147    5.0000    0.0000 C   0  0
   12.7345    5.3989    0.0000 C   0  0
   12.0543    5.0000    0.0000 C   0  0
   11.3741    5.3989    0.0000 C   0  0
   10.6939    5.0000    0.0000 C   0  0
   10.0137    5.3989    0.0000 C   0  0
    9.3335    5.0000    0.0000 C   0  0
    8.6533    5.3989    0.0000 C   0  0
   17.9239    6.4623    0.0000 C   0  0
   17.2437    6.0739    0.0000 C   0  0
   16.5635    6.4623    0.0000 C   0  0
   15.8833    6.0739    0.0000 C   0  0
   15.2031    6.4623    0.0000 C   0  0
   14.5229    6.0739    0.0000 C   0  0
   13.8427    6.4623    0.0000 C   0  0
   13.1625    6.0739    0.0000 C   0  0
   12.4823    6.4623    0.0000 C   0  0
   11.8020    6.0739    0.0000 C   0  0
   11.1218    6.4623    0.0000 C   0  0
   10.4416    6.0739    0.0000 C   0  0
    9.7614    6.4623    0.0000 C   0  0
    9.0812    6.0739    0.0000 C   0  0
    8.4010    6.4623    0.0000 C   0  0
    7.7208    6.0739    0.0000 C   0  0
    7.0406    6.4623    0.0000 C   0  0
    6.3604    6.0739    0.0000 C   0  0
    5.6802    6.4623    0.0000 C   0  0
    5.0000    6.0739    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040006

> <Synonyms>
LMGP02040006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC

> <MMDid>
26751

> <Molecular_Formula>
C41H86NO6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.619276

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.8512    6.2452    0.0000 C   0  0  1  0  0  0
   17.1424    6.6533    0.0000 C   0  0
   16.4333    6.2452    0.0000 O   0  0
   17.4415    5.5361    0.0000 O   0  0
   18.5606    6.6546    0.0000 C   0  0
   19.2695    6.2452    0.0000 O   0  0
   21.0249    6.2281    0.0000 O   0  0
   21.7340    5.8187    0.0000 C   0  0
   22.4432    6.2281    0.0000 C   0  0
   23.1522    5.8187    0.0000 N   0  0
   20.2785    6.5320    0.0000 P   0  0
   19.9174    5.9059    0.0000 O   0  0
   20.2785    7.2786    0.0000 O   0  0
   16.6988    5.1171    0.0000 C   0  0
   23.8612    6.2279    0.0000 C   0  0
   23.1520    5.0000    0.0000 C   0  0
   15.9839    5.5361    0.0000 C   0  0
   15.2693    5.1171    0.0000 C   0  0
   14.5547    5.5361    0.0000 C   0  0
   13.8401    5.1171    0.0000 C   0  0
   13.1255    5.5361    0.0000 C   0  0
   12.4109    5.1171    0.0000 C   0  0
   11.6963    5.5361    0.0000 C   0  0
   10.9817    5.1171    0.0000 C   0  0
   10.2671    5.5361    0.0000 C   0  0
    9.5525    5.1171    0.0000 C   0  0
    8.8379    5.5361    0.0000 C   0  0
    8.1234    5.1171    0.0000 C   0  0
    7.4088    5.5361    0.0000 C   0  0
    6.6942    5.1171    0.0000 C   0  0
    5.9796    5.5361    0.0000 C   0  0
   15.7189    6.6533    0.0000 C   0  0
   15.0043    6.2452    0.0000 C   0  0
   14.2897    6.6533    0.0000 C   0  0
   13.5751    6.2452    0.0000 C   0  0
   12.8605    6.6533    0.0000 C   0  0
   12.1459    6.2452    0.0000 C   0  0
   11.4313    6.6533    0.0000 C   0  0
   10.7167    6.2452    0.0000 C   0  0
   10.0021    6.6533    0.0000 C   0  0
    9.2875    6.2452    0.0000 C   0  0
    8.5730    6.6533    0.0000 C   0  0
    7.8584    6.2452    0.0000 C   0  0
    7.1438    6.6533    0.0000 C   0  0
    6.4292    6.2452    0.0000 C   0  0
    5.7146    6.6533    0.0000 C   0  0
    5.0000    6.2452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 10 15  1  0
 10 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040007

> <Synonyms>
LMGP02040007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(C)C)OCCCCCCCCCCCCCCCC

> <MMDid>
26752

> <Molecular_Formula>
C39H82NO6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.587976

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
   16.4229    6.2453    0.0000 C   0  0  1  0  0  0
   15.7140    6.6534    0.0000 C   0  0
   15.0048    6.2453    0.0000 O   0  0
   16.0132    5.5362    0.0000 O   0  0
   17.1323    6.6547    0.0000 C   0  0
   17.8413    6.2453    0.0000 O   0  0
   19.5968    6.2282    0.0000 O   0  0
   20.3060    5.8188    0.0000 C   0  0
   21.0152    6.2282    0.0000 C   0  0
   21.7243    5.8188    0.0000 N   0  0
   18.8503    6.5321    0.0000 P   0  0
   18.4892    5.9060    0.0000 O   0  0
   18.8503    7.2787    0.0000 O   0  0
   15.2703    5.1171    0.0000 C   0  0
   22.4333    6.2280    0.0000 C   0  0
   21.7241    5.0000    0.0000 C   0  0
   14.5554    5.5362    0.0000 C   0  0
   13.8407    5.1171    0.0000 C   0  0
   13.1261    5.5362    0.0000 C   0  0
   12.4115    5.1171    0.0000 C   0  0
   11.6968    5.5362    0.0000 C   0  0
   10.9822    5.1171    0.0000 C   0  0
   10.2675    5.5362    0.0000 C   0  0
    9.5529    5.1171    0.0000 C   0  0
    8.8382    5.5362    0.0000 C   0  0
    8.1236    5.1171    0.0000 C   0  0
    7.4089    5.5362    0.0000 C   0  0
    6.6943    5.1171    0.0000 C   0  0
    5.9797    5.5362    0.0000 C   0  0
   14.2904    6.6534    0.0000 C   0  0
   13.5757    6.2453    0.0000 C   0  0
   12.8611    6.6534    0.0000 C   0  0
   12.1464    6.2453    0.0000 C   0  0
   11.4318    6.6534    0.0000 C   0  0
   10.7172    6.2453    0.0000 C   0  0
   10.0025    6.6534    0.0000 C   0  0
    9.2879    6.2453    0.0000 C   0  0
    8.5732    6.6534    0.0000 C   0  0
    7.8586    6.2453    0.0000 C   0  0
    7.1439    6.6534    0.0000 C   0  0
    6.4293    6.2453    0.0000 C   0  0
    5.7146    6.6534    0.0000 C   0  0
    5.0000    6.2453    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 10 15  1  0
 10 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040008

> <Synonyms>
LMGP02040008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040008

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(C)C)OCCCCCCCCCCCCCC

> <MMDid>
26753

> <Molecular_Formula>
C35H74NO6P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.525376

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.8512    6.2452    0.0000 C   0  0
   17.1424    6.6533    0.0000 C   0  0
   16.4333    6.2452    0.0000 O   0  0
   17.4415    5.5361    0.0000 O   0  0
   18.5606    6.6546    0.0000 C   0  0
   19.2695    6.2452    0.0000 O   0  0
   21.0249    6.2281    0.0000 O   0  0
   21.7340    5.8187    0.0000 C   0  0
   22.4432    6.2281    0.0000 C   0  0
   23.1522    5.8187    0.0000 N   0  0
   20.2785    6.5320    0.0000 P   0  0
   19.9174    5.9059    0.0000 O   0  0
   20.2785    7.2786    0.0000 O   0  0
   16.6988    5.1171    0.0000 C   0  0
   23.8612    6.2279    0.0000 C   0  0
   23.1520    5.0000    0.0000 C   0  0
   15.9839    5.5361    0.0000 C   0  0
   15.2693    5.1171    0.0000 C   0  0
   14.5547    5.5361    0.0000 C   0  0
   13.8401    5.1171    0.0000 C   0  0
   13.1255    5.5361    0.0000 C   0  0
   12.4109    5.1171    0.0000 C   0  0
   11.6963    5.5361    0.0000 C   0  0
   10.9817    5.1171    0.0000 C   0  0
   10.2671    5.5361    0.0000 C   0  0
    9.5525    5.1171    0.0000 C   0  0
    8.8379    5.5361    0.0000 C   0  0
    8.1234    5.1171    0.0000 C   0  0
    7.4088    5.5361    0.0000 C   0  0
    6.6942    5.1171    0.0000 C   0  0
    5.9796    5.5361    0.0000 C   0  0
   15.7189    6.6533    0.0000 C   0  0
   15.0043    6.2452    0.0000 C   0  0
   14.2897    6.6533    0.0000 C   0  0
   13.5751    6.2452    0.0000 C   0  0
   12.8605    6.6533    0.0000 C   0  0
   12.1459    6.2452    0.0000 C   0  0
   11.4313    6.6533    0.0000 C   0  0
   10.7167    6.2452    0.0000 C   0  0
   10.0021    6.6533    0.0000 C   0  0
    9.2875    6.2452    0.0000 C   0  0
    8.5730    6.6533    0.0000 C   0  0
    7.8584    6.2452    0.0000 C   0  0
    7.1438    6.6533    0.0000 C   0  0
    6.4292    6.2452    0.0000 C   0  0
    5.7146    6.6533    0.0000 C   0  0
    5.0000    6.2452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 10 15  1  0
 10 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040009

> <Synonyms>
LMGP02040009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN(C)C)OCCCCCCCCCCCCCCCC

> <MMDid>
26754

> <Molecular_Formula>
C39H82NO6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.587976

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   16.4005    6.1259    0.0000 C   0  0  1  0  0  0
   15.6930    6.5333    0.0000 C   0  0
   14.9852    6.1259    0.0000 O   0  0
   15.9915    5.4182    0.0000 O   0  0
   17.1084    6.5346    0.0000 C   0  0
   17.8160    6.1259    0.0000 O   0  0
   19.5681    6.1089    0.0000 O   0  0
   20.2759    5.7002    0.0000 C   0  0
   20.9837    6.1089    0.0000 C   0  0
   21.6914    5.7002    0.0000 N   0  0
   18.8231    6.4122    0.0000 P   0  0
   18.4627    5.7872    0.0000 O   0  0
   18.8231    7.1574    0.0000 O   0  0
   15.2502    5.0000    0.0000 C   0  0
   22.3991    6.1087    0.0000 C   0  0
   14.5366    5.4767    0.0000 C   0  0
   13.8234    5.0584    0.0000 C   0  0
   13.1101    5.4767    0.0000 C   0  0
   12.3969    5.0584    0.0000 C   0  0
   11.6837    5.4767    0.0000 C   0  0
   10.9704    5.0584    0.0000 C   0  0
   10.2572    5.4767    0.0000 C   0  0
    9.5439    5.0584    0.0000 C   0  0
    8.8307    5.4767    0.0000 C   0  0
    8.1175    5.0584    0.0000 C   0  0
    7.4042    5.4767    0.0000 C   0  0
    6.6910    5.0584    0.0000 C   0  0
    5.9777    5.4767    0.0000 C   0  0
   14.2721    6.5917    0.0000 C   0  0
   13.5589    6.1844    0.0000 C   0  0
   12.8456    6.5917    0.0000 C   0  0
   12.1324    6.1844    0.0000 C   0  0
   11.4192    6.5917    0.0000 C   0  0
   10.7059    6.1844    0.0000 C   0  0
    9.9927    6.5917    0.0000 C   0  0
    9.2794    6.1844    0.0000 C   0  0
    8.5662    6.5917    0.0000 C   0  0
    7.8530    6.1844    0.0000 C   0  0
    7.1397    6.5917    0.0000 C   0  0
    6.4265    6.1844    0.0000 C   0  0
    5.7132    6.5917    0.0000 C   0  0
    5.0000    6.1844    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 10 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040010

> <Synonyms>
LMGP02040010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040010

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC)OCCCCCCCCCCCCCC

> <MMDid>
26755

> <Molecular_Formula>
C34H72NO6P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.509726

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8282    6.1260    0.0000 C   0  0
   17.1206    6.5334    0.0000 C   0  0
   16.4127    6.1260    0.0000 O   0  0
   17.4192    5.4183    0.0000 O   0  0
   18.5362    6.5347    0.0000 C   0  0
   19.2439    6.1260    0.0000 O   0  0
   20.9961    6.1090    0.0000 O   0  0
   21.7040    5.7002    0.0000 C   0  0
   22.4119    6.1090    0.0000 C   0  0
   23.1196    5.7002    0.0000 N   0  0
   20.2510    6.4124    0.0000 P   0  0
   19.8906    5.7873    0.0000 O   0  0
   20.2510    7.1576    0.0000 O   0  0
   16.6778    5.0000    0.0000 C   0  0
   23.8274    6.1088    0.0000 C   0  0
   15.9641    5.4767    0.0000 C   0  0
   15.2508    5.0585    0.0000 C   0  0
   14.5375    5.4767    0.0000 C   0  0
   13.8242    5.0585    0.0000 C   0  0
   13.1109    5.4767    0.0000 C   0  0
   12.3976    5.0585    0.0000 C   0  0
   11.6843    5.4767    0.0000 C   0  0
   10.9710    5.0585    0.0000 C   0  0
   10.2577    5.4767    0.0000 C   0  0
    9.5444    5.0585    0.0000 C   0  0
    8.8311    5.4767    0.0000 C   0  0
    8.1178    5.0585    0.0000 C   0  0
    7.4044    5.4767    0.0000 C   0  0
    6.6911    5.0585    0.0000 C   0  0
    5.9778    5.4767    0.0000 C   0  0
   15.6996    6.5919    0.0000 C   0  0
   14.9863    6.1845    0.0000 C   0  0
   14.2730    6.5919    0.0000 C   0  0
   13.5597    6.1845    0.0000 C   0  0
   12.8464    6.5919    0.0000 C   0  0
   12.1331    6.1845    0.0000 C   0  0
   11.4198    6.5919    0.0000 C   0  0
   10.7065    6.1845    0.0000 C   0  0
    9.9932    6.5919    0.0000 C   0  0
    9.2799    6.1845    0.0000 C   0  0
    8.5665    6.5919    0.0000 C   0  0
    7.8532    6.1845    0.0000 C   0  0
    7.1399    6.5919    0.0000 C   0  0
    6.4266    6.1845    0.0000 C   0  0
    5.7133    6.5919    0.0000 C   0  0
    5.0000    6.1845    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 10 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040011

> <Synonyms>
LMGP02040011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC)OCCCCCCCCCCCCCCCC

> <MMDid>
26756

> <Molecular_Formula>
C38H80NO6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.572326

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   17.8282    6.1260    0.0000 C   0  0  1  0  0  0
   17.1206    6.5334    0.0000 C   0  0
   16.4127    6.1260    0.0000 O   0  0
   17.4192    5.4183    0.0000 O   0  0
   18.5362    6.5347    0.0000 C   0  0
   19.2439    6.1260    0.0000 O   0  0
   20.9961    6.1090    0.0000 O   0  0
   21.7040    5.7002    0.0000 C   0  0
   22.4119    6.1090    0.0000 C   0  0
   23.1196    5.7002    0.0000 N   0  0
   20.2510    6.4124    0.0000 P   0  0
   19.8906    5.7873    0.0000 O   0  0
   20.2510    7.1576    0.0000 O   0  0
   16.6778    5.0000    0.0000 C   0  0
   23.8274    6.1088    0.0000 C   0  0
   15.9641    5.4767    0.0000 C   0  0
   15.2508    5.0585    0.0000 C   0  0
   14.5375    5.4767    0.0000 C   0  0
   13.8242    5.0585    0.0000 C   0  0
   13.1109    5.4767    0.0000 C   0  0
   12.3976    5.0585    0.0000 C   0  0
   11.6843    5.4767    0.0000 C   0  0
   10.9710    5.0585    0.0000 C   0  0
   10.2577    5.4767    0.0000 C   0  0
    9.5444    5.0585    0.0000 C   0  0
    8.8311    5.4767    0.0000 C   0  0
    8.1178    5.0585    0.0000 C   0  0
    7.4044    5.4767    0.0000 C   0  0
    6.6911    5.0585    0.0000 C   0  0
    5.9778    5.4767    0.0000 C   0  0
   15.6996    6.5919    0.0000 C   0  0
   14.9863    6.1845    0.0000 C   0  0
   14.2730    6.5919    0.0000 C   0  0
   13.5597    6.1845    0.0000 C   0  0
   12.8464    6.5919    0.0000 C   0  0
   12.1331    6.1845    0.0000 C   0  0
   11.4198    6.5919    0.0000 C   0  0
   10.7065    6.1845    0.0000 C   0  0
    9.9932    6.5919    0.0000 C   0  0
    9.2799    6.1845    0.0000 C   0  0
    8.5665    6.5919    0.0000 C   0  0
    7.8532    6.1845    0.0000 C   0  0
    7.1399    6.5919    0.0000 C   0  0
    6.4266    6.1845    0.0000 C   0  0
    5.7133    6.5919    0.0000 C   0  0
    5.0000    6.1845    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 11  6  1  0
 10 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040012

> <Synonyms>
LMGP02040012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC)OCCCCCCCCCCCCCCCC

> <MMDid>
26757

> <Molecular_Formula>
C38H80NO6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.572326

$$$$

  SciTegic01210910592D

 51 59  0  0  0  0            999 V2000
   10.0396    7.3620    0.0000 C   0  0
   10.7542    7.7745    0.0000 C   0  0
   11.4686    7.3620    0.0000 C   0  0
   12.1832    7.7745    0.0000 C   0  0
   12.8977    7.3620    0.0000 C   0  0
   13.6122    7.7745    0.0000 C   0  0
    5.1972    8.5996    0.0000 C   0  0
    5.1972    7.7745    0.0000 C   0  0
    6.0223    7.7745    0.0000 C   0  0
    6.0223    8.5996    0.0000 C   0  0
    6.8473    7.7745    0.0000 C   0  0
    6.8473    8.5996    0.0000 C   0  0
    7.6724    7.7745    0.0000 C   0  0
    7.6724    8.5996    0.0000 C   0  0
    8.4974    7.7745    0.0000 C   0  0
    8.4974    8.5996    0.0000 C   0  0
    9.3224    7.7745    0.0000 C   0  0
    9.3224    8.5996    0.0000 C   0  0
   17.1691    7.3620    0.0000 O   0  0
   18.9282    7.3449    0.0000 O   0  0
   19.6388    6.9346    0.0000 C   0  0
   20.3494    7.3449    0.0000 C   0  0
   21.0600    6.9346    0.0000 N   0  0
   18.1802    7.6495    0.0000 P   0  0
   17.8182    7.0220    0.0000 O   0  0
   18.1802    8.3976    0.0000 O   0  0
   16.4585    7.7723    0.0000 C   0  0
   15.0373    7.7710    0.0000 C   0  0
   14.3267    7.3620    0.0000 O   0  0
   15.7478    7.3620    0.0000 C   0  0  1  0  0  0
    8.9066    5.4140    0.0000 C   0  0
    8.1923    6.6515    0.0000 C   0  0
    7.4751    6.2390    0.0000 C   0  0
    7.4751    5.4140    0.0000 C   0  0
    8.1923    5.0000    0.0000 C   0  0
    6.6501    6.2390    0.0000 C   0  0
    6.6501    5.4140    0.0000 C   0  0
    5.8250    6.2390    0.0000 C   0  0
    5.8250    5.4140    0.0000 C   0  0
    5.0000    6.2390    0.0000 C   0  0
    5.0000    5.4140    0.0000 C   0  0
    8.9066    6.2390    0.0000 C   0  0
    9.6211    6.6515    0.0000 C   0  0
   10.3356    6.2390    0.0000 C   0  0
   11.0501    6.6515    0.0000 C   0  0
   11.7646    6.2390    0.0000 C   0  0
   12.4791    6.6515    0.0000 C   0  0
   13.1936    6.2390    0.0000 C   0  0
   13.9081    6.6515    0.0000 C   0  0
   14.6226    6.2390    0.0000 C   0  0
   15.3372    6.6515    0.0000 O   0  0
  1 17  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
 29  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 10  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 19 27  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 20  1  0
 24 25  1  0
 24 26  2  0
 24 19  1  0
 30 28  1  0
 27 30  1  0
 28 29  1  0
 30 51  1  6
 31 42  1  0
 42 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 33 36  1  0
 36 37  1  0
 34 37  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040013

> <Synonyms>
LMGP02040013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040013

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26758

> <Molecular_Formula>
C43H72NO6P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.509726

$$$$

  SciTegic01210910592D

 53 61  0  0  0  0            999 V2000
    9.8399    7.3622    0.0000 C   0  0
   10.5544    7.7747    0.0000 C   0  0
   11.2690    7.3622    0.0000 C   0  0
   11.9835    7.7747    0.0000 C   0  0
   12.6981    7.3622    0.0000 C   0  0
   13.4126    7.7747    0.0000 C   0  0
   14.1271    7.3622    0.0000 C   0  0
   14.8417    7.7747    0.0000 C   0  0
    5.0000    8.5998    0.0000 C   0  0
    5.0000    7.7747    0.0000 C   0  0
    5.8251    7.7747    0.0000 C   0  0
    5.8251    8.5998    0.0000 C   0  0
    6.6502    7.7747    0.0000 C   0  0
    6.6502    8.5998    0.0000 C   0  0
    7.4752    7.7747    0.0000 C   0  0
    7.4752    8.5998    0.0000 C   0  0
    8.3003    7.7747    0.0000 C   0  0
    8.3003    8.5998    0.0000 C   0  0
    9.1254    7.7747    0.0000 C   0  0
    9.1254    8.5998    0.0000 C   0  0
   18.3987    7.3622    0.0000 O   0  0
   20.1579    7.3450    0.0000 O   0  0
   20.8685    6.9347    0.0000 C   0  0
   21.5793    7.3450    0.0000 C   0  0
   22.2898    6.9347    0.0000 N   0  0
   19.4098    7.6496    0.0000 P   0  0
   19.0479    7.0221    0.0000 O   0  0
   19.4098    8.3978    0.0000 O   0  0
   17.6881    7.7724    0.0000 C   0  0
   16.2669    7.7711    0.0000 C   0  0
   15.5562    7.3622    0.0000 O   0  0
   16.9774    7.3622    0.0000 C   0  0  1  0  0  0
   10.1359    5.4140    0.0000 C   0  0
    9.4216    6.6516    0.0000 C   0  0
    8.7044    6.2391    0.0000 C   0  0
    8.7044    5.4140    0.0000 C   0  0
    9.4216    5.0000    0.0000 C   0  0
    7.8793    6.2391    0.0000 C   0  0
    7.8793    5.4140    0.0000 C   0  0
    7.0542    6.2391    0.0000 C   0  0
    7.0542    5.4140    0.0000 C   0  0
    6.2292    6.2391    0.0000 C   0  0
    6.2292    5.4140    0.0000 C   0  0
   10.1359    6.2391    0.0000 C   0  0
   10.8504    6.6516    0.0000 C   0  0
   11.5650    6.2391    0.0000 C   0  0
   12.2795    6.6516    0.0000 C   0  0
   12.9940    6.2391    0.0000 C   0  0
   13.7086    6.6516    0.0000 C   0  0
   14.4231    6.2391    0.0000 C   0  0
   15.1377    6.6516    0.0000 C   0  0
   15.8522    6.2391    0.0000 C   0  0
   16.5667    6.6516    0.0000 O   0  0
  1 19  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 31  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 19 20  1  0
 20 18  1  0
 21 29  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 22  1  0
 26 27  1  0
 26 28  2  0
 26 21  1  0
 32 30  1  0
 29 32  1  0
 30 31  1  0
 32 53  1  6
 33 44  1  0
 44 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 37  1  0
 35 38  1  0
 38 39  1  0
 36 39  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 40 42  1  0
 42 43  1  0
 43 41  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040014

> <Synonyms>
LMGP02040014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040014

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26759

> <Molecular_Formula>
C45H76NO6P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.541026

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
   17.8465    7.3623    0.0000 O   0  0
   19.6058    7.3451    0.0000 O   0  0
   20.3165    6.9347    0.0000 C   0  0
   21.0272    7.3451    0.0000 C   0  0
   21.7378    6.9347    0.0000 N   0  0
   18.8577    7.6496    0.0000 P   0  0
   18.4957    7.0221    0.0000 O   0  0
   18.8577    8.3979    0.0000 O   0  0
   17.1359    7.7724    0.0000 C   0  0
   15.7145    7.7712    0.0000 C   0  0
   15.0040    7.3623    0.0000 O   0  0
   13.5747    7.3623    0.0000 C   0  0
   12.8602    7.7747    0.0000 C   0  0
   12.1457    7.3623    0.0000 C   0  0
   11.4312    7.7747    0.0000 C   0  0
   10.7165    7.3623    0.0000 C   0  0
   10.0020    7.7747    0.0000 C   0  0
    9.2875    7.3623    0.0000 C   0  0
    8.5728    7.7747    0.0000 C   0  0
    7.8583    7.3623    0.0000 C   0  0
    7.1437    7.7747    0.0000 C   0  0
    6.4292    7.3623    0.0000 C   0  0
    5.7146    7.7747    0.0000 C   0  0
    5.0000    7.3623    0.0000 C   0  0
   14.2894    7.7747    0.0000 C   0  0
   16.4252    7.3623    0.0000 C   0  0  1  0  0  0
    9.5834    5.4140    0.0000 C   0  0
    8.8690    6.6517    0.0000 C   0  0
    8.1518    6.2391    0.0000 C   0  0
    8.1518    5.4140    0.0000 C   0  0
    8.8690    5.0000    0.0000 C   0  0
    7.3268    6.2391    0.0000 C   0  0
    7.3268    5.4140    0.0000 C   0  0
    6.5016    6.2391    0.0000 C   0  0
    6.5016    5.4140    0.0000 C   0  0
    5.6766    6.2391    0.0000 C   0  0
    5.6766    5.4140    0.0000 C   0  0
    9.5834    6.2391    0.0000 C   0  0
   10.2979    6.6517    0.0000 C   0  0
   11.0126    6.2391    0.0000 C   0  0
   11.7271    6.6517    0.0000 C   0  0
   12.4417    6.2391    0.0000 C   0  0
   13.1562    6.6517    0.0000 C   0  0
   13.8708    6.2391    0.0000 C   0  0
   14.5854    6.6517    0.0000 C   0  0
   15.2999    6.2391    0.0000 C   0  0
   16.0144    6.6517    0.0000 O   0  0
  1  9  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  2  1  0
  6  7  1  0
  6  8  2  0
  6  1  1  0
 26 10  1  0
  9 26  1  0
 10 11  1  0
 11 25  1  0
 12 25  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 26 47  1  6
 27 38  1  0
 38 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 31  1  0
 29 32  1  0
 32 33  1  0
 30 33  1  0
 32 34  1  0
 34 35  1  0
 35 33  1  0
 34 36  1  0
 36 37  1  0
 37 35  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040015

> <Synonyms>
LMGP02040015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040015

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26760

> <Molecular_Formula>
C39H74NO6P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.525376

$$$$

  SciTegic01210910592D

 51 58  0  0  0  0            999 V2000
    9.3249    8.5994    0.0000 C   0  0
    8.6107    7.3619    0.0000 C   0  0
    7.8936    7.7743    0.0000 C   0  0
    7.8936    8.5994    0.0000 C   0  0
    8.6107    9.0132    0.0000 C   0  0
    7.0685    7.7743    0.0000 C   0  0
    7.0685    8.5994    0.0000 C   0  0
    6.2436    7.7743    0.0000 C   0  0
    6.2436    8.5994    0.0000 C   0  0
    5.4186    7.7743    0.0000 C   0  0
    5.4186    8.5994    0.0000 C   0  0
    9.3249    7.7743    0.0000 C   0  0
   10.0394    7.3619    0.0000 C   0  0
   10.7538    7.7743    0.0000 C   0  0
   11.4683    7.3619    0.0000 C   0  0
   12.1827    7.7743    0.0000 C   0  0
   12.8972    7.3619    0.0000 C   0  0
   13.6118    7.7743    0.0000 C   0  0
   17.1684    7.3619    0.0000 O   0  0
   18.9273    7.3448    0.0000 O   0  0
   19.6379    6.9345    0.0000 C   0  0
   20.3486    7.3448    0.0000 C   0  0
   21.0590    6.9345    0.0000 N   0  0
   18.1795    7.6493    0.0000 P   0  0
   17.8175    7.0219    0.0000 O   0  0
   18.1795    8.3973    0.0000 O   0  0
   16.4578    7.7720    0.0000 C   0  0
   15.0367    7.7708    0.0000 C   0  0
   14.3261    7.3619    0.0000 O   0  0
   15.7471    7.3619    0.0000 C   0  0  1  0  0  0
    8.9063    5.4139    0.0000 C   0  0
    8.1920    6.6513    0.0000 C   0  0
    7.4749    6.2389    0.0000 C   0  0
    7.4749    5.4139    0.0000 C   0  0
    8.1920    5.0000    0.0000 C   0  0
    6.6500    6.2389    0.0000 C   0  0
    6.6500    5.4139    0.0000 C   0  0
    5.8249    6.2389    0.0000 C   0  0
    5.8249    5.4139    0.0000 C   0  0
    5.0000    6.2389    0.0000 C   0  0
    5.0000    5.4139    0.0000 C   0  0
    8.9063    6.2389    0.0000 C   0  0
    9.6208    6.6513    0.0000 C   0  0
   10.3353    6.2389    0.0000 C   0  0
   11.0497    6.6513    0.0000 C   0  0
   11.7642    6.2389    0.0000 C   0  0
   12.4786    6.6513    0.0000 C   0  0
   13.1931    6.2389    0.0000 C   0  0
   13.9077    6.6513    0.0000 C   0  0
   14.6221    6.2389    0.0000 C   0  0
   15.3365    6.6513    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 29 18  1  0
 19 27  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 20  1  0
 24 25  1  0
 24 26  2  0
 24 19  1  0
 30 28  1  0
 27 30  1  0
 28 29  1  0
 30 51  1  6
 31 42  1  0
 42 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 33 36  1  0
 36 37  1  0
 34 37  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 13 14  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040016

> <Synonyms>
LMGP02040016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040016

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26761

> <Molecular_Formula>
C43H74NO6P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.525376

$$$$

  SciTegic01210910592D

 53 60  0  0  0  0            999 V2000
   18.1785    7.3619    0.0000 O   0  0
   19.9373    7.3448    0.0000 O   0  0
   20.6479    6.9345    0.0000 C   0  0
   21.3586    7.3448    0.0000 C   0  0
   22.0690    6.9345    0.0000 N   0  0
   19.1894    7.6493    0.0000 P   0  0
   18.8275    7.0219    0.0000 O   0  0
   19.1894    8.3974    0.0000 O   0  0
   17.4679    7.7721    0.0000 C   0  0
    8.9062    8.5994    0.0000 C   0  0
    8.1920    7.3619    0.0000 C   0  0
    7.4749    7.7744    0.0000 C   0  0
    7.4749    8.5994    0.0000 C   0  0
    8.1920    9.0134    0.0000 C   0  0
    6.6500    7.7744    0.0000 C   0  0
    6.6500    8.5994    0.0000 C   0  0
    5.8249    7.7744    0.0000 C   0  0
    5.8249    8.5994    0.0000 C   0  0
    5.0000    7.7744    0.0000 C   0  0
    5.0000    8.5994    0.0000 C   0  0
    8.9062    7.7744    0.0000 C   0  0
    9.6206    7.3619    0.0000 C   0  0
   10.3352    7.7744    0.0000 C   0  0
   11.0495    7.3619    0.0000 C   0  0
   11.7639    7.7744    0.0000 C   0  0
   12.4785    7.3619    0.0000 C   0  0
   13.1929    7.7744    0.0000 C   0  0
   13.9074    7.3619    0.0000 C   0  0
   14.6218    7.7744    0.0000 C   0  0
   16.0468    7.7708    0.0000 C   0  0
   15.3362    7.3619    0.0000 O   0  0
   16.7573    7.3619    0.0000 C   0  0  1  0  0  0
    9.9166    5.4140    0.0000 C   0  0
    9.2024    6.6515    0.0000 C   0  0
    8.4852    6.2390    0.0000 C   0  0
    8.4852    5.4140    0.0000 C   0  0
    9.2024    5.0000    0.0000 C   0  0
    7.6603    6.2390    0.0000 C   0  0
    7.6603    5.4140    0.0000 C   0  0
    6.8354    6.2390    0.0000 C   0  0
    6.8354    5.4140    0.0000 C   0  0
    6.0103    6.2390    0.0000 C   0  0
    6.0103    5.4140    0.0000 C   0  0
    9.9166    6.2390    0.0000 C   0  0
   10.6311    6.6515    0.0000 C   0  0
   11.3455    6.2390    0.0000 C   0  0
   12.0598    6.6515    0.0000 C   0  0
   12.7744    6.2390    0.0000 C   0  0
   13.4889    6.6515    0.0000 C   0  0
   14.2033    6.2390    0.0000 C   0  0
   14.9177    6.6515    0.0000 C   0  0
   15.6323    6.2390    0.0000 C   0  0
   16.3466    6.6515    0.0000 O   0  0
  1  9  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  2  1  0
  6  7  1  0
  6  8  2  0
  6  1  1  0
 32 30  1  0
  9 32  1  0
 10 21  1  0
 21 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 12 15  1  0
 15 16  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 19 20  1  0
 20 18  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 31 29  1  0
 30 31  1  0
 32 53  1  6
 33 44  1  0
 44 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 37  1  0
 35 38  1  0
 38 39  1  0
 36 39  1  0
 38 40  1  0
 40 41  1  0
 41 39  1  0
 40 42  1  0
 42 43  1  0
 43 41  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040017

> <Synonyms>
LMGP02040017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040017

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26762

> <Molecular_Formula>
C45H78NO6P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.556676

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   17.8738    6.9079    0.0000 C   0  0  1  0  0  0
   17.1636    7.3167    0.0000 C   0  0
   16.4533    6.9079    0.0000 O   0  0
   17.4632    6.1977    0.0000 O   0  0
   18.5841    7.3180    0.0000 C   0  0
   19.2944    6.9079    0.0000 O   0  0
   21.0526    6.8908    0.0000 O   0  0
   21.7628    6.4806    0.0000 C   0  0
   22.4732    6.8908    0.0000 C   0  0
   23.1835    6.4806    0.0000 N   0  0
   20.3049    7.1952    0.0000 P   0  0
   19.9431    6.5681    0.0000 O   0  0
   20.3049    7.9432    0.0000 O   0  0
   16.7473    5.8237    0.0000 C   0  0
   16.0316    6.2363    0.0000 C   0  0
   15.3157    5.8237    0.0000 C   0  0
   14.5999    6.2363    0.0000 C   0  0
   13.8840    5.8237    0.0000 C   0  0
   13.1682    6.2363    0.0000 C   0  0
   12.4525    5.8237    0.0000 C   0  0
   11.7366    6.2363    0.0000 C   0  0
   11.0208    5.8237    0.0000 C   0  0
   10.3049    6.2363    0.0000 C   0  0
    9.5892    5.8237    0.0000 C   0  0
    8.8734    6.2363    0.0000 C   0  0
    8.1575    5.8237    0.0000 C   0  0
    7.4417    6.2363    0.0000 C   0  0
    6.7260    5.8237    0.0000 C   0  0
    6.0101    6.2363    0.0000 C   0  0
   15.7373    7.3170    0.0000 C   0  0
   15.0214    6.9084    0.0000 C   0  0
   14.3056    7.3170    0.0000 C   0  0
   13.5898    6.9084    0.0000 C   0  0
   12.8739    7.3170    0.0000 C   0  0
   12.1582    6.9084    0.0000 C   0  0
   11.4423    7.3170    0.0000 C   0  0
   10.7265    6.9084    0.0000 C   0  0
   10.0107    7.3170    0.0000 C   0  0
    9.2949    6.9084    0.0000 C   0  0
    8.5791    7.3170    0.0000 C   0  0
    7.8633    6.9084    0.0000 C   0  0
    7.1474    7.3170    0.0000 C   0  0
    6.4317    6.9084    0.0000 C   0  0
    5.7158    7.3170    0.0000 C   0  0
    5.0000    6.9084    0.0000 C   0  0
   14.3056    8.1407    0.0000 C   0  0
    5.7158    8.1407    0.0000 C   0  0
    8.5791    8.1407    0.0000 C   0  0
   11.4423    8.1407    0.0000 C   0  0
    6.7260    5.0000    0.0000 C   0  0
    9.5892    5.0000    0.0000 C   0  0
   12.4525    5.0000    0.0000 C   0  0
   15.3157    5.0000    0.0000 C   0  0
   15.5385    6.6554    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 11  6  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 32 46  1  0
 44 47  1  0
 40 48  1  0
 36 49  1  0
 28 50  1  0
 24 51  1  0
 20 52  1  0
 16 53  1  0
 16 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02040018

> <Synonyms>
LMGP02040018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02040018

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@H](COP(=O)(O)OCCN)OCCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
26763

> <Molecular_Formula>
C45H94NO7P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.676791

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   17.8779    5.7110    0.0000 C   0  0  1  0  0  0
   17.1669    6.1203    0.0000 C   0  0
   16.4556    5.7110    0.0000 O   0  0
   15.7447    6.1203    0.0000 C   0  0
   15.7447    6.9423    0.0000 O   0  0
   17.4669    5.0000    0.0000 O   0  0
   15.0338    5.7110    0.0000 C   0  0
   18.5891    6.1216    0.0000 C   0  0
   19.3003    5.7110    0.0000 O   0  0
   21.0608    5.6939    0.0000 O   0  0
   21.7719    5.2833    0.0000 C   0  0
   22.4831    5.6939    0.0000 C   0  0
   23.1943    5.2833    0.0000 N   0  0
   20.3121    5.9987    0.0000 P   0  0
   19.9499    5.3708    0.0000 O   0  0
   20.3121    6.7475    0.0000 O   0  0
   14.3172    6.1216    0.0000 C   0  0
   13.6005    5.7110    0.0000 C   0  0
   12.8838    6.1216    0.0000 C   0  0
   12.1671    5.7110    0.0000 C   0  0
   11.4504    6.1216    0.0000 C   0  0
   10.7336    5.7110    0.0000 C   0  0
   10.0169    6.1216    0.0000 C   0  0
    9.3002    5.7110    0.0000 C   0  0
    8.5835    6.1216    0.0000 C   0  0
    7.8668    5.7110    0.0000 C   0  0
    7.1501    6.1216    0.0000 C   0  0
    6.4334    5.7110    0.0000 C   0  0
    5.7167    6.1216    0.0000 C   0  0
    5.0000    5.7110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050002

> <Synonyms>
LMGP02050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26764

> <Molecular_Formula>
C21H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.285541

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   16.4455    5.7111    0.0000 C   0  0  1  0  0  0
   15.7344    6.1204    0.0000 C   0  0
   15.0231    5.7111    0.0000 O   0  0
   14.3121    6.1204    0.0000 C   0  0
   14.3121    6.9424    0.0000 O   0  0
   16.0344    5.0000    0.0000 O   0  0
   13.6011    5.7111    0.0000 C   0  0
   17.1568    6.1217    0.0000 C   0  0
   17.8680    5.7111    0.0000 O   0  0
   19.6286    5.6940    0.0000 O   0  0
   20.3398    5.2833    0.0000 C   0  0
   21.0511    5.6940    0.0000 C   0  0
   21.7623    5.2833    0.0000 N   0  0
   18.8799    5.9988    0.0000 P   0  0
   18.5176    5.3708    0.0000 O   0  0
   18.8799    6.7476    0.0000 O   0  0
   12.8844    6.1217    0.0000 C   0  0
   12.1677    5.7111    0.0000 C   0  0
   11.4509    6.1217    0.0000 C   0  0
   10.7341    5.7111    0.0000 C   0  0
   10.0174    6.1217    0.0000 C   0  0
    9.3006    5.7111    0.0000 C   0  0
    8.5838    6.1217    0.0000 C   0  0
    7.8671    5.7111    0.0000 C   0  0
    7.1503    6.1217    0.0000 C   0  0
    6.4335    5.7111    0.0000 C   0  0
    5.7168    6.1217    0.0000 C   0  0
    5.0000    5.7111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050003

> <Synonyms>
LMGP02050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050003

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26765

> <Molecular_Formula>
C19H40NO7P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.254241

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   19.3697    5.7139    0.0000 C   0  0  1  0  0  0
   18.6558    6.1249    0.0000 C   0  0
   17.9417    5.7139    0.0000 O   0  0
   17.2278    6.1249    0.0000 C   0  0
   17.2278    6.9502    0.0000 O   0  0
   18.9570    5.0000    0.0000 O   0  0
   16.5140    5.7139    0.0000 C   0  0
   20.0839    6.1262    0.0000 C   0  0
   20.7979    5.7139    0.0000 O   0  0
   22.5656    5.6967    0.0000 O   0  0
   23.2796    5.2845    0.0000 C   0  0
   23.9937    5.6967    0.0000 C   0  0
   24.7078    5.2845    0.0000 N   0  0
   21.8139    6.0028    0.0000 P   0  0
   21.4502    5.3723    0.0000 O   0  0
   21.8139    6.7546    0.0000 O   0  0
   15.7945    6.1262    0.0000 C   0  0
   15.0748    5.7139    0.0000 C   0  0
   14.3552    6.1262    0.0000 C   0  0
   13.6356    5.7139    0.0000 C   0  0
   12.9159    6.1262    0.0000 C   0  0
   12.1963    5.7139    0.0000 C   0  0
   11.4767    6.1262    0.0000 C   0  0
   10.7570    6.1262    0.0000 C   0  0
   10.0374    5.7139    0.0000 C   0  0
    9.3178    6.1262    0.0000 C   0  0
    8.5982    5.7139    0.0000 C   0  0
    7.8785    6.1262    0.0000 C   0  0
    7.1589    5.7139    0.0000 C   0  0
    6.4393    6.1262    0.0000 C   0  0
    5.7196    5.7139    0.0000 C   0  0
    5.0000    6.1262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050004

> <Synonyms>
LMGP02050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050004

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26766

> <Molecular_Formula>
C23H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.301191

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   15.0129    5.7112    0.0000 C   0  0  1  0  0  0
   14.3018    6.1206    0.0000 C   0  0
   13.5904    5.7112    0.0000 O   0  0
   12.8794    6.1206    0.0000 C   0  0
   12.8794    6.9426    0.0000 O   0  0
   14.6019    5.0000    0.0000 O   0  0
   12.1683    5.7112    0.0000 C   0  0
   15.7243    6.1219    0.0000 C   0  0
   16.4356    5.7112    0.0000 O   0  0
   18.1964    5.6940    0.0000 O   0  0
   18.9077    5.2834    0.0000 C   0  0
   19.6190    5.6940    0.0000 C   0  0
   20.3303    5.2834    0.0000 N   0  0
   17.4476    5.9989    0.0000 P   0  0
   17.0853    5.3709    0.0000 O   0  0
   17.4476    6.7478    0.0000 O   0  0
   11.4516    6.1219    0.0000 C   0  0
   10.7347    5.7112    0.0000 C   0  0
   10.0179    6.1219    0.0000 C   0  0
    9.3010    5.7112    0.0000 C   0  0
    8.5842    6.1219    0.0000 C   0  0
    7.8674    5.7112    0.0000 C   0  0
    7.1505    6.1219    0.0000 C   0  0
    6.4337    5.7112    0.0000 C   0  0
    5.7168    6.1219    0.0000 C   0  0
    5.0000    5.7112    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050005

> <Synonyms>
LMGP02050005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050005

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26767

> <Molecular_Formula>
C17H36NO7P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.222941

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   19.3697    5.7139    0.0000 C   0  0
   18.6558    6.1249    0.0000 C   0  0
   17.9417    5.7139    0.0000 O   0  0
   17.2278    6.1249    0.0000 C   0  0
   17.2278    6.9502    0.0000 O   0  0
   18.9570    5.0000    0.0000 O   0  0
   16.5140    5.7139    0.0000 C   0  0
   20.0839    6.1262    0.0000 C   0  0
   20.7979    5.7139    0.0000 O   0  0
   22.5656    5.6967    0.0000 O   0  0
   23.2796    5.2845    0.0000 C   0  0
   23.9937    5.6967    0.0000 C   0  0
   24.7078    5.2845    0.0000 N   0  0
   21.8139    6.0028    0.0000 P   0  0
   21.4502    5.3723    0.0000 O   0  0
   21.8139    6.7546    0.0000 O   0  0
   15.7945    6.1262    0.0000 C   0  0
   15.0748    5.7139    0.0000 C   0  0
   14.3552    6.1262    0.0000 C   0  0
   13.6356    5.7139    0.0000 C   0  0
   12.9159    6.1262    0.0000 C   0  0
   12.1963    5.7139    0.0000 C   0  0
   11.4767    6.1262    0.0000 C   0  0
   10.7570    6.1262    0.0000 C   0  0
   10.0374    5.7139    0.0000 C   0  0
    9.3178    6.1262    0.0000 C   0  0
    8.5982    5.7139    0.0000 C   0  0
    7.8785    6.1262    0.0000 C   0  0
    7.1589    5.7139    0.0000 C   0  0
    6.4393    6.1262    0.0000 C   0  0
    5.7196    5.7139    0.0000 C   0  0
    5.0000    6.1262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050006

> <Synonyms>
LMGP02050006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050006

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN

> <MMDid>
26768

> <Molecular_Formula>
C23H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.301191

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   15.7292    5.7112    0.0000 C   0  0  1  0  0  0
   15.0180    6.1206    0.0000 C   0  0
   14.3066    5.7112    0.0000 O   0  0
   13.5957    6.1206    0.0000 C   0  0
   13.5957    6.9427    0.0000 O   0  0
   15.3181    5.0000    0.0000 O   0  0
   12.8847    5.7112    0.0000 C   0  0
   16.4403    6.1219    0.0000 C   0  0
   17.1516    5.7112    0.0000 O   0  0
   18.9124    5.6941    0.0000 O   0  0
   19.6237    5.2835    0.0000 C   0  0
   20.3349    5.6941    0.0000 C   0  0
   21.0461    5.2835    0.0000 N   0  0
   18.1636    5.9989    0.0000 P   0  0
   17.8013    5.3710    0.0000 O   0  0
   18.1636    6.7477    0.0000 O   0  0
   12.1679    6.1219    0.0000 C   0  0
   11.4512    5.7112    0.0000 C   0  0
   10.7344    6.1219    0.0000 C   0  0
   10.0176    5.7112    0.0000 C   0  0
    9.3008    6.1219    0.0000 C   0  0
    8.5840    5.7112    0.0000 C   0  0
    7.8672    6.1219    0.0000 C   0  0
    7.1504    5.7112    0.0000 C   0  0
    6.4336    6.1219    0.0000 C   0  0
    5.7169    5.7112    0.0000 C   0  0
    5.0000    6.1219    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050007

> <Synonyms>
LMGP02050007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050007

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26769

> <Molecular_Formula>
C18H38NO7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.238591

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   18.6526    5.7140    0.0000 C   0  0  1  0  0  0
   17.9385    6.1251    0.0000 C   0  0
   17.2242    5.7140    0.0000 O   0  0
   16.5103    6.1251    0.0000 C   0  0
   16.5103    6.9506    0.0000 O   0  0
   18.2398    5.0000    0.0000 O   0  0
   15.7964    5.7140    0.0000 C   0  0
   19.3668    6.1264    0.0000 C   0  0
   20.0809    5.7140    0.0000 O   0  0
   21.8490    5.6969    0.0000 O   0  0
   22.5631    5.2846    0.0000 C   0  0
   23.2775    5.6969    0.0000 C   0  0
   23.9916    5.2846    0.0000 N   0  0
   21.0971    6.0029    0.0000 P   0  0
   20.7333    5.3724    0.0000 O   0  0
   21.0971    6.7550    0.0000 O   0  0
   15.0766    6.1264    0.0000 C   0  0
   14.3569    5.7140    0.0000 C   0  0
   13.6372    6.1264    0.0000 C   0  0
   12.9174    5.7140    0.0000 C   0  0
   12.1976    6.1264    0.0000 C   0  0
   11.4778    5.7140    0.0000 C   0  0
   10.7581    6.1264    0.0000 C   0  0
   10.0383    6.1264    0.0000 C   0  0
    9.3186    5.7140    0.0000 C   0  0
    8.5989    6.1264    0.0000 C   0  0
    7.8790    5.7140    0.0000 C   0  0
    7.1593    6.1264    0.0000 C   0  0
    6.4395    5.7140    0.0000 C   0  0
    5.7197    6.1264    0.0000 C   0  0
    5.0000    5.7140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050008

> <Synonyms>
LMGP02050008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050008

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26770

> <Molecular_Formula>
C22H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.285541

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.9516    5.6753    0.0000 C   0  0  1  0  0  0
   19.2763    6.0640    0.0000 C   0  0
   18.6008    5.6753    0.0000 O   0  0
   17.9259    6.0640    0.0000 C   0  0
   17.9259    6.8446    0.0000 O   0  0
   19.5612    5.0000    0.0000 O   0  0
   17.2507    5.6753    0.0000 C   0  0
   20.6268    6.0652    0.0000 C   0  0
   21.3022    5.6753    0.0000 O   0  0
   22.9740    5.6590    0.0000 O   0  0
   23.6494    5.2691    0.0000 C   0  0
   24.3247    5.6590    0.0000 C   0  0
   25.0000    5.2691    0.0000 N   0  0
   22.2630    5.9485    0.0000 P   0  0
   21.9190    5.3522    0.0000 O   0  0
   22.2630    6.6595    0.0000 O   0  0
   16.5701    6.0652    0.0000 C   0  0
   15.8896    5.6753    0.0000 C   0  0
   15.2090    6.0652    0.0000 C   0  0
   14.5284    6.0652    0.0000 C   0  0
   13.8478    5.6753    0.0000 C   0  0
   13.1672    6.0652    0.0000 C   0  0
   12.4866    6.0652    0.0000 C   0  0
   11.8059    5.6753    0.0000 C   0  0
   11.1254    6.0652    0.0000 C   0  0
   10.4448    6.0652    0.0000 C   0  0
    9.7642    5.6753    0.0000 C   0  0
    9.0836    6.0652    0.0000 C   0  0
    8.4030    6.0652    0.0000 C   0  0
    7.7224    5.6753    0.0000 C   0  0
    7.0419    6.0652    0.0000 C   0  0
    6.3612    5.6753    0.0000 C   0  0
    5.6807    6.0652    0.0000 C   0  0
    5.0000    5.6753    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02050009

> <Synonyms>
LMGP02050009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02050009

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26771

> <Molecular_Formula>
C25H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.285541

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
   15.7490    7.3623    0.0000 C   0  0  2  0  0  0
   15.0384    7.7713    0.0000 C   0  0
   14.3277    7.3623    0.0000 O   0  0
   16.4597    7.7726    0.0000 C   0  0
   17.1704    7.3623    0.0000 O   0  0
   18.9296    7.3452    0.0000 O   0  0
   19.6404    6.9349    0.0000 C   0  0
   20.3511    7.3452    0.0000 C   0  0
   21.0617    6.9349    0.0000 N   0  0
   18.1816    7.6498    0.0000 P   0  0
   17.8196    7.0222    0.0000 O   0  0
   18.1816    8.3980    0.0000 O   0  0
    8.9070    5.4140    0.0000 C   0  0
    8.1927    6.6517    0.0000 C   0  0
    7.4754    6.2392    0.0000 C   0  0
    7.4754    5.4140    0.0000 C   0  0
    8.1927    5.0000    0.0000 C   0  0
    6.6503    6.2392    0.0000 C   0  0
    6.6503    5.4140    0.0000 C   0  0
    5.8251    6.2392    0.0000 C   0  0
    5.8251    5.4140    0.0000 C   0  0
    5.0000    6.2392    0.0000 C   0  0
    5.0000    5.4140    0.0000 C   0  0
    8.9070    6.2392    0.0000 C   0  0
    9.6215    6.6517    0.0000 C   0  0
   10.3362    6.2392    0.0000 C   0  0
   11.0508    6.6517    0.0000 C   0  0
   11.7653    6.2392    0.0000 C   0  0
   12.4799    6.6517    0.0000 C   0  0
   13.1945    6.2392    0.0000 C   0  0
   13.9091    6.6517    0.0000 C   0  0
   14.6237    6.2392    0.0000 C   0  0
   15.3382    6.6517    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1 33  1  6
  4  1  1  0
  5  4  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  6  1  0
 10 11  1  0
 10 12  2  0
 10  5  1  0
 13 24  1  0
 24 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 17  1  0
 15 18  1  0
 18 19  1  0
 16 19  1  0
 18 20  1  0
 20 21  1  0
 21 19  1  0
 20 22  1  0
 22 23  1  0
 23 21  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02060001

> <Synonyms>
LMGP02060001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02060001

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26772

> <Molecular_Formula>
C25H46NO6P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.306276

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   17.8863    5.7110    0.0000 C   0  0  1  0  0  0
   17.1754    6.1203    0.0000 C   0  0
   16.4642    5.7110    0.0000 O   0  0
   17.4753    5.0000    0.0000 O   0  0
   18.5975    6.1216    0.0000 C   0  0
   19.3086    5.7110    0.0000 O   0  0
   21.0689    5.6939    0.0000 O   0  0
   21.7799    5.2835    0.0000 C   0  0
   22.4911    5.6939    0.0000 C   0  0
   23.2020    5.2835    0.0000 N   0  0
   20.3202    5.9988    0.0000 P   0  0
   19.9582    5.3710    0.0000 O   0  0
   20.3202    6.7475    0.0000 O   0  0
   15.7480    6.1203    0.0000 C   0  0
   15.0315    5.7110    0.0000 C   0  0
   14.3150    6.1203    0.0000 C   0  0
   13.5984    5.7110    0.0000 C   0  0
   12.8819    6.1203    0.0000 C   0  0
   12.1654    5.7110    0.0000 C   0  0
   11.4488    6.1203    0.0000 C   0  0
   10.7323    5.7110    0.0000 C   0  0
   10.0157    6.1203    0.0000 C   0  0
    9.2993    5.7110    0.0000 C   0  0
    8.5826    6.1203    0.0000 C   0  0
    7.8662    5.7110    0.0000 C   0  0
    7.1496    6.1203    0.0000 C   0  0
    6.4332    5.7110    0.0000 C   0  0
    5.7165    6.1203    0.0000 C   0  0
    5.0000    5.7110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 11  6  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02060002

> <Synonyms>
LMGP02060002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02060002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26773

> <Molecular_Formula>
C21H46NO6P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.306276

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   19.3192    5.7110    0.0000 C   0  0  1  0  0  0
   18.6082    6.1203    0.0000 C   0  0
   17.8971    5.7110    0.0000 O   0  0
   18.9082    5.0000    0.0000 O   0  0
   20.0304    6.1216    0.0000 C   0  0
   20.7414    5.7110    0.0000 O   0  0
   22.5017    5.6939    0.0000 O   0  0
   23.2127    5.2834    0.0000 C   0  0
   23.9239    5.6939    0.0000 C   0  0
   24.6348    5.2834    0.0000 N   0  0
   21.7531    5.9988    0.0000 P   0  0
   21.3910    5.3710    0.0000 O   0  0
   21.7531    6.7475    0.0000 O   0  0
   17.1809    6.1203    0.0000 C   0  0
   16.4644    5.7110    0.0000 C   0  0
   15.7479    6.1203    0.0000 C   0  0
   15.0314    5.7110    0.0000 C   0  0
   14.3148    6.1203    0.0000 C   0  0
   13.5983    5.7110    0.0000 C   0  0
   12.8817    6.1203    0.0000 C   0  0
   12.1653    5.7110    0.0000 C   0  0
   11.4487    6.1203    0.0000 C   0  0
   10.7322    5.7110    0.0000 C   0  0
   10.0156    6.1203    0.0000 C   0  0
    9.2992    5.7110    0.0000 C   0  0
    8.5826    6.1203    0.0000 C   0  0
    7.8662    5.7110    0.0000 C   0  0
    7.1496    6.1203    0.0000 C   0  0
    6.4330    5.7110    0.0000 C   0  0
    5.7165    6.1203    0.0000 C   0  0
    5.0000    5.7110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 11  6  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02060003

> <Synonyms>
LMGP02060003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02060003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26774

> <Molecular_Formula>
C23H50NO6P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.337576

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   19.3802    5.7141    0.0000 C   0  0  1  0  0  0
   18.6663    6.1251    0.0000 C   0  0
   17.9521    5.7141    0.0000 O   0  0
   18.9675    5.0000    0.0000 O   0  0
   20.0945    6.1264    0.0000 C   0  0
   20.8085    5.7141    0.0000 O   0  0
   22.5763    5.6969    0.0000 O   0  0
   23.2904    5.2847    0.0000 C   0  0
   24.0047    5.6969    0.0000 C   0  0
   24.7186    5.2847    0.0000 N   0  0
   21.8245    6.0030    0.0000 P   0  0
   21.4609    5.3725    0.0000 O   0  0
   21.8245    6.7549    0.0000 O   0  0
   17.2329    6.1251    0.0000 C   0  0
   16.5133    6.1251    0.0000 C   0  0
   15.7937    5.7141    0.0000 C   0  0
   15.0741    6.1251    0.0000 C   0  0
   14.3546    5.7141    0.0000 C   0  0
   13.6350    6.1251    0.0000 C   0  0
   12.9153    5.7141    0.0000 C   0  0
   12.1958    6.1251    0.0000 C   0  0
   11.4762    5.7141    0.0000 C   0  0
   10.7567    6.1251    0.0000 C   0  0
   10.0370    5.7141    0.0000 C   0  0
    9.3175    6.1251    0.0000 C   0  0
    8.5979    5.7141    0.0000 C   0  0
    7.8784    6.1251    0.0000 C   0  0
    7.1587    5.7141    0.0000 C   0  0
    6.4391    6.1251    0.0000 C   0  0
    5.7196    5.7141    0.0000 C   0  0
    5.0000    6.1251    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 11  6  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02070002

> <Synonyms>
LMGP02070002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02070002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP(=O)(O)OCCN

> <MMDid>
26775

> <Molecular_Formula>
C23H48NO6P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.321926

$$$$

  SciTegic01210910592D

 52 60  0  0  0  0            999 V2000
   10.0400    7.3622    0.0000 C   0  0
   10.7546    7.7748    0.0000 C   0  0
   11.4692    7.3622    0.0000 C   0  0
   12.1837    7.7748    0.0000 C   0  0
   12.8983    7.3622    0.0000 C   0  0
    5.1973    8.5999    0.0000 C   0  0
    5.1973    7.7748    0.0000 C   0  0
    6.0224    7.7748    0.0000 C   0  0
    6.0224    8.5999    0.0000 C   0  0
    6.8475    7.7748    0.0000 C   0  0
    6.8475    8.5999    0.0000 C   0  0
    7.6726    7.7748    0.0000 C   0  0
    7.6726    8.5999    0.0000 C   0  0
    8.4977    7.7748    0.0000 C   0  0
    8.4977    8.5999    0.0000 C   0  0
    9.3228    7.7748    0.0000 C   0  0
    9.3228    8.5999    0.0000 C   0  0
   17.1700    7.3622    0.0000 O   0  0
   18.9292    7.3451    0.0000 O   0  0
   19.6398    6.9347    0.0000 C   0  0
   20.3506    7.3451    0.0000 C   0  0
   21.0611    6.9347    0.0000 N   0  0
   18.1811    7.6497    0.0000 P   0  0
   17.8191    7.0222    0.0000 O   0  0
   18.1811    8.3979    0.0000 O   0  0
   16.4594    7.7725    0.0000 C   0  0
   15.0381    7.7712    0.0000 C   0  0
   14.3274    7.3622    0.0000 O   0  0
   13.6128    7.7748    0.0000 C   0  0
   13.6128    8.5962    0.0000 O   0  0
   15.7486    7.3622    0.0000 C   0  0  1  0  0  0
    8.9069    5.4140    0.0000 C   0  0
    8.1925    6.6517    0.0000 C   0  0
    7.4753    6.2391    0.0000 C   0  0
    7.4753    5.4140    0.0000 C   0  0
    8.1925    5.0000    0.0000 C   0  0
    6.6502    6.2391    0.0000 C   0  0
    6.6502    5.4140    0.0000 C   0  0
    5.8251    6.2391    0.0000 C   0  0
    5.8251    5.4140    0.0000 C   0  0
    5.0000    6.2391    0.0000 C   0  0
    5.0000    5.4140    0.0000 C   0  0
    8.9069    6.2391    0.0000 C   0  0
    9.6214    6.6517    0.0000 C   0  0
   10.3360    6.2391    0.0000 C   0  0
   11.0505    6.6517    0.0000 C   0  0
   11.7651    6.2391    0.0000 C   0  0
   12.4797    6.6517    0.0000 C   0  0
   13.1942    6.2391    0.0000 C   0  0
   13.9088    6.6517    0.0000 C   0  0
   14.6234    6.2391    0.0000 C   0  0
   15.3379    6.6517    0.0000 O   0  0
  1 16  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
 29  5  1  0
 28 29  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 18 26  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 19  1  0
 23 24  1  0
 23 25  2  0
 23 18  1  0
 31 27  1  0
 26 31  1  0
 27 28  1  0
 29 30  2  0
 31 52  1  6
 32 43  1  0
 43 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 36  1  0
 34 37  1  0
 37 38  1  0
 35 38  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080001

> <Synonyms>
LMGP02080001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080001

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26776

> <Molecular_Formula>
C43H70NO7P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.488991

$$$$

  SciTegic01210910592D

 54 62  0  0  0  0            999 V2000
    9.8403    7.3623    0.0000 C   0  0
   10.5548    7.7749    0.0000 C   0  0
   11.2694    7.3623    0.0000 C   0  0
   11.9841    7.7749    0.0000 C   0  0
   12.6986    7.3623    0.0000 C   0  0
   13.4132    7.7749    0.0000 C   0  0
   14.1278    7.3623    0.0000 C   0  0
    5.0000    8.6000    0.0000 C   0  0
    5.0000    7.7749    0.0000 C   0  0
    5.8251    7.7749    0.0000 C   0  0
    5.8251    8.6000    0.0000 C   0  0
    6.6503    7.7749    0.0000 C   0  0
    6.6503    8.6000    0.0000 C   0  0
    7.4754    7.7749    0.0000 C   0  0
    7.4754    8.6000    0.0000 C   0  0
    8.3005    7.7749    0.0000 C   0  0
    8.3005    8.6000    0.0000 C   0  0
    9.1257    7.7749    0.0000 C   0  0
    9.1257    8.6000    0.0000 C   0  0
   18.3997    7.3623    0.0000 O   0  0
   20.1589    7.3452    0.0000 O   0  0
   20.8697    6.9348    0.0000 C   0  0
   21.5804    7.3452    0.0000 C   0  0
   22.2910    6.9348    0.0000 N   0  0
   19.4109    7.6498    0.0000 P   0  0
   19.0489    7.0222    0.0000 O   0  0
   19.4109    8.3980    0.0000 O   0  0
   17.6890    7.7726    0.0000 C   0  0
   16.2677    7.7713    0.0000 C   0  0
   15.5570    7.3623    0.0000 O   0  0
   14.8424    7.7749    0.0000 C   0  0
   14.8424    8.5962    0.0000 O   0  0
   16.9783    7.3623    0.0000 C   0  0  1  0  0  0
   10.1363    5.4140    0.0000 C   0  0
    9.4219    6.6517    0.0000 C   0  0
    8.7046    6.2392    0.0000 C   0  0
    8.7046    5.4140    0.0000 C   0  0
    9.4219    5.0000    0.0000 C   0  0
    7.8795    6.2392    0.0000 C   0  0
    7.8795    5.4140    0.0000 C   0  0
    7.0544    6.2392    0.0000 C   0  0
    7.0544    5.4140    0.0000 C   0  0
    6.2292    6.2392    0.0000 C   0  0
    6.2292    5.4140    0.0000 C   0  0
   10.1363    6.2392    0.0000 C   0  0
   10.8509    6.6517    0.0000 C   0  0
   11.5654    6.2392    0.0000 C   0  0
   12.2800    6.6517    0.0000 C   0  0
   12.9946    6.2392    0.0000 C   0  0
   13.7092    6.6517    0.0000 C   0  0
   14.4238    6.2392    0.0000 C   0  0
   15.1384    6.6517    0.0000 C   0  0
   15.8530    6.2392    0.0000 C   0  0
   16.5676    6.6517    0.0000 O   0  0
  1 18  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
 31  7  1  0
 30 31  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 20 28  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 21  1  0
 25 26  1  0
 25 27  2  0
 25 20  1  0
 33 29  1  0
 28 33  1  0
 29 30  1  0
 31 32  2  0
 33 54  1  6
 34 45  1  0
 45 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 36 39  1  0
 39 40  1  0
 37 40  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 41 43  1  0
 43 44  1  0
 44 42  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080002

> <Synonyms>
LMGP02080002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080002

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26777

> <Molecular_Formula>
C45H74NO7P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.520291

$$$$

  SciTegic01210910592D

 54 61  0  0  0  0            999 V2000
   18.1796    7.3621    0.0000 O   0  0
   19.9387    7.3450    0.0000 O   0  0
   20.6492    6.9346    0.0000 C   0  0
   21.3600    7.3450    0.0000 C   0  0
   22.0704    6.9346    0.0000 N   0  0
   19.1906    7.6495    0.0000 P   0  0
   18.8287    7.0220    0.0000 O   0  0
   19.1906    8.3976    0.0000 O   0  0
   17.4690    7.7723    0.0000 C   0  0
    8.9066    8.5996    0.0000 C   0  0
    8.1923    7.3621    0.0000 C   0  0
    7.4751    7.7746    0.0000 C   0  0
    7.4751    8.5996    0.0000 C   0  0
    8.1923    9.0136    0.0000 C   0  0
    6.6501    7.7746    0.0000 C   0  0
    6.6501    8.5996    0.0000 C   0  0
    5.8250    7.7746    0.0000 C   0  0
    5.8250    8.5996    0.0000 C   0  0
    5.0000    7.7746    0.0000 C   0  0
    5.0000    8.5996    0.0000 C   0  0
    8.9066    7.7746    0.0000 C   0  0
    9.6211    7.3621    0.0000 C   0  0
   10.3356    7.7746    0.0000 C   0  0
   11.0501    7.3621    0.0000 C   0  0
   11.7646    7.7746    0.0000 C   0  0
   12.4791    7.3621    0.0000 C   0  0
   13.1936    7.7746    0.0000 C   0  0
   13.9081    7.3621    0.0000 C   0  0
   16.0478    7.7710    0.0000 C   0  0
   15.3372    7.3621    0.0000 O   0  0
   14.6227    7.7746    0.0000 C   0  0
   14.6227    8.5959    0.0000 O   0  0
   16.7583    7.3621    0.0000 C   0  0  1  0  0  0
    9.9170    5.4140    0.0000 C   0  0
    9.2027    6.6515    0.0000 C   0  0
    8.4856    6.2390    0.0000 C   0  0
    8.4856    5.4140    0.0000 C   0  0
    9.2027    5.0000    0.0000 C   0  0
    7.6606    6.2390    0.0000 C   0  0
    7.6606    5.4140    0.0000 C   0  0
    6.8355    6.2390    0.0000 C   0  0
    6.8355    5.4140    0.0000 C   0  0
    6.0104    6.2390    0.0000 C   0  0
    6.0104    5.4140    0.0000 C   0  0
    9.9170    6.2390    0.0000 C   0  0
   10.6315    6.6515    0.0000 C   0  0
   11.3461    6.2390    0.0000 C   0  0
   12.0605    6.6515    0.0000 C   0  0
   12.7751    6.2390    0.0000 C   0  0
   13.4896    6.6515    0.0000 C   0  0
   14.2041    6.2390    0.0000 C   0  0
   14.9186    6.6515    0.0000 C   0  0
   15.6331    6.2390    0.0000 C   0  0
   16.3476    6.6515    0.0000 O   0  0
  1  9  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  2  1  0
  6  7  1  0
  6  8  2  0
  6  1  1  0
 33 29  1  0
  9 33  1  0
 10 21  1  0
 21 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 12 15  1  0
 15 16  1  0
 13 16  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 19 20  1  0
 20 18  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 31 28  1  0
 30 31  1  0
 29 30  1  0
 31 32  2  0
 33 54  1  6
 34 45  1  0
 45 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 36 39  1  0
 39 40  1  0
 37 40  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 41 43  1  0
 43 44  1  0
 44 42  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080003

> <Synonyms>
LMGP02080003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080003

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26778

> <Molecular_Formula>
C45H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.535941

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
   19.2765    7.3624    0.0000 O   0  0
   21.0358    7.3453    0.0000 O   0  0
   21.7465    6.9349    0.0000 C   0  0
   22.4573    7.3453    0.0000 C   0  0
   23.1679    6.9349    0.0000 N   0  0
   20.2877    7.6499    0.0000 P   0  0
   19.9257    7.0223    0.0000 O   0  0
   20.2877    8.3981    0.0000 O   0  0
   18.5658    7.7727    0.0000 C   0  0
   10.0023    7.7750    0.0000 C   0  0
   10.7168    7.3624    0.0000 C   0  0
   11.4315    7.7750    0.0000 C   0  0
   12.1461    7.3624    0.0000 C   0  0
   12.8607    7.7750    0.0000 C   0  0
   13.5753    7.3624    0.0000 C   0  0
   14.2899    7.7750    0.0000 C   0  0
   15.0045    7.3624    0.0000 C   0  0
   17.1444    7.7714    0.0000 C   0  0
   16.4337    7.3624    0.0000 O   0  0
   15.7191    7.7750    0.0000 C   0  0
   15.7191    8.5964    0.0000 O   0  0
   17.8551    7.3624    0.0000 C   0  0  1  0  0  0
   11.0129    5.4141    0.0000 C   0  0
   10.2985    6.6518    0.0000 C   0  0
    9.5812    6.2392    0.0000 C   0  0
    9.5812    5.4141    0.0000 C   0  0
   10.2985    5.0000    0.0000 C   0  0
    8.7561    6.2392    0.0000 C   0  0
    8.7561    5.4141    0.0000 C   0  0
    7.9309    6.2392    0.0000 C   0  0
    7.9309    5.4141    0.0000 C   0  0
    7.1058    6.2392    0.0000 C   0  0
    7.1058    5.4141    0.0000 C   0  0
   11.0129    6.2392    0.0000 C   0  0
   11.7275    6.6518    0.0000 C   0  0
   12.4420    6.2392    0.0000 C   0  0
   13.1567    6.6518    0.0000 C   0  0
   13.8713    6.2392    0.0000 C   0  0
   14.5859    6.6518    0.0000 C   0  0
   15.3005    6.2392    0.0000 C   0  0
   16.0151    6.6518    0.0000 C   0  0
   16.7298    6.2392    0.0000 C   0  0
   17.4443    6.6518    0.0000 O   0  0
    9.2876    7.3624    0.0000 C   0  0
    8.5730    7.7750    0.0000 C   0  0
    7.8584    7.3624    0.0000 C   0  0
    7.1438    7.7750    0.0000 C   0  0
    6.4292    7.3624    0.0000 C   0  0
    9.2876    6.5373    0.0000 C   0  0
    5.7146    7.7750    0.0000 C   0  0
    5.0000    7.3624    0.0000 C   0  0
  1  9  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  2  1  0
  6  7  1  0
  6  8  2  0
  6  1  1  0
 22 18  1  0
  9 22  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 20 17  1  0
 19 20  1  0
 18 19  1  0
 20 21  2  0
 22 43  1  6
 23 34  1  0
 34 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 27  1  0
 25 28  1  0
 28 29  1  0
 26 29  1  0
 28 30  1  0
 30 31  1  0
 31 29  1  0
 30 32  1  0
 32 33  1  0
 33 31  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 10 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 44 49  1  0
 48 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080004

> <Synonyms>
LMGP02080004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080004

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26779

> <Molecular_Formula>
C42H78NO7P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
739.551591

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
   10.7186    7.3622    0.0000 C   0  0
   11.4331    7.7748    0.0000 C   0  0
   12.1477    7.3622    0.0000 C   0  0
   12.8623    7.7748    0.0000 C   0  0
   13.5769    7.3622    0.0000 C   0  0
   10.0013    7.7748    0.0000 C   0  0
   17.8487    7.3622    0.0000 O   0  0
   19.6079    7.3452    0.0000 O   0  0
   20.3186    6.9348    0.0000 C   0  0
   21.0293    7.3452    0.0000 C   0  0
   21.7399    6.9348    0.0000 N   0  0
   18.8599    7.6498    0.0000 P   0  0
   18.4978    7.0222    0.0000 O   0  0
   18.8599    8.3979    0.0000 O   0  0
   17.1380    7.7726    0.0000 C   0  0
   15.7167    7.7713    0.0000 C   0  0
   15.0060    7.3622    0.0000 O   0  0
   14.2914    7.7748    0.0000 C   0  0
   14.2914    8.5962    0.0000 O   0  0
   16.4273    7.3622    0.0000 C   0  0  1  0  0  0
    9.5854    5.4140    0.0000 C   0  0
    8.8711    6.6517    0.0000 C   0  0
    8.1538    6.2392    0.0000 C   0  0
    8.1538    5.4140    0.0000 C   0  0
    8.8711    5.0000    0.0000 C   0  0
    7.3287    6.2392    0.0000 C   0  0
    7.3287    5.4140    0.0000 C   0  0
    6.5036    6.2392    0.0000 C   0  0
    6.5036    5.4140    0.0000 C   0  0
    5.6785    6.2392    0.0000 C   0  0
    5.6785    5.4140    0.0000 C   0  0
    9.5854    6.2392    0.0000 C   0  0
   10.3000    6.6517    0.0000 C   0  0
   11.0145    6.2392    0.0000 C   0  0
   11.7291    6.6517    0.0000 C   0  0
   12.4437    6.2392    0.0000 C   0  0
   13.1583    6.6517    0.0000 C   0  0
   13.8728    6.2392    0.0000 C   0  0
   14.5874    6.6517    0.0000 C   0  0
   15.3020    6.2392    0.0000 C   0  0
   16.0165    6.6517    0.0000 O   0  0
    9.2874    7.3611    0.0000 C   0  0
    8.5728    7.7737    0.0000 C   0  0
    7.8582    7.3611    0.0000 C   0  0
    7.1437    7.7737    0.0000 C   0  0
    6.4291    7.3611    0.0000 C   0  0
    5.7145    7.7737    0.0000 C   0  0
    5.0000    7.3611    0.0000 C   0  0
  1  6  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
 18  5  1  0
 17 18  1  0
  7 15  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  8  1  0
 12 13  1  0
 12 14  2  0
 12  7  1  0
 20 16  1  0
 15 20  1  0
 16 17  1  0
 18 19  2  0
 20 41  1  6
 21 32  1  0
 32 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
 23 26  1  0
 26 27  1  0
 24 27  1  0
 26 28  1  0
 28 29  1  0
 29 27  1  0
 28 30  1  0
 30 31  1  0
 31 29  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
  6 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080005

> <Synonyms>
LMGP02080005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080005

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26780

> <Molecular_Formula>
C39H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.504641

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.2942    6.1299    0.0000 C   0  0
   18.5840    6.5388    0.0000 C   0  0
   17.8736    6.1299    0.0000 O   0  0
   17.1635    6.5388    0.0000 C   0  0
   17.1635    7.3597    0.0000 O   0  0
   18.8837    5.4198    0.0000 O   0  0
   16.4535    6.1299    0.0000 C   0  0
   20.0045    6.5401    0.0000 C   0  0
   20.7148    6.1299    0.0000 O   0  0
   22.4732    6.1128    0.0000 O   0  0
   23.1835    5.7027    0.0000 C   0  0
   23.8939    6.1128    0.0000 C   0  0
   24.6042    5.7027    0.0000 N   0  0
   21.7255    6.4173    0.0000 P   0  0
   21.3637    5.7901    0.0000 O   0  0
   21.7255    7.1651    0.0000 O   0  0
   18.1397    5.0000    0.0000 C   0  0
   17.4295    5.4103    0.0000 C   0  0
   16.7140    5.0000    0.0000 C   0  0
   15.9982    5.4102    0.0000 C   0  0
   15.2823    5.0000    0.0000 C   0  0
   14.5665    5.4102    0.0000 C   0  0
   13.8507    5.0000    0.0000 C   0  0
   13.1348    5.4102    0.0000 C   0  0
   12.4190    5.0000    0.0000 C   0  0
   11.7031    5.4102    0.0000 C   0  0
   10.9873    5.0000    0.0000 C   0  0
   10.2714    5.4102    0.0000 C   0  0
    9.5556    5.0000    0.0000 C   0  0
    8.8397    5.4102    0.0000 C   0  0
    8.1239    5.0000    0.0000 C   0  0
    7.4080    5.4102    0.0000 C   0  0
    6.6922    5.0000    0.0000 C   0  0
    5.9764    5.4102    0.0000 C   0  0
   15.7377    6.5401    0.0000 C   0  0
   15.0219    6.1299    0.0000 C   0  0
   14.3060    6.5401    0.0000 C   0  0
   13.5902    6.1299    0.0000 C   0  0
   12.8743    6.5401    0.0000 C   0  0
   12.1585    6.1299    0.0000 C   0  0
   11.4426    6.5401    0.0000 C   0  0
   10.7268    6.1299    0.0000 C   0  0
   10.0109    6.5401    0.0000 C   0  0
    9.2951    6.1299    0.0000 C   0  0
    8.5792    6.5401    0.0000 C   0  0
    7.8634    6.1299    0.0000 C   0  0
    7.1475    6.5401    0.0000 C   0  0
    6.4318    6.1299    0.0000 C   0  0
    5.7158    6.5401    0.0000 C   0  0
    5.0000    6.1299    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17  6  1  0
 14  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080006

> <Synonyms>
LMGP02080006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

> <MMDid>
26781

> <Molecular_Formula>
C41H84NO7P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.598541

$$$$

  SciTegic01210910592D

 52 59  0  0  0  0            999 V2000
    9.3250    8.5997    0.0000 C   0  0
    8.6109    7.3621    0.0000 C   0  0
    7.8937    7.7747    0.0000 C   0  0
    7.8937    8.5997    0.0000 C   0  0
    8.6109    9.0137    0.0000 C   0  0
    7.0686    7.7747    0.0000 C   0  0
    7.0686    8.5997    0.0000 C   0  0
    6.2437    7.7747    0.0000 C   0  0
    6.2437    8.5997    0.0000 C   0  0
    5.4186    7.7747    0.0000 C   0  0
    5.4186    8.5997    0.0000 C   0  0
    9.3250    7.7747    0.0000 C   0  0
   10.0397    7.3621    0.0000 C   0  0
   10.7542    7.7747    0.0000 C   0  0
   11.4687    7.3621    0.0000 C   0  0
   12.1832    7.7747    0.0000 C   0  0
   12.8978    7.3621    0.0000 C   0  0
   17.1692    7.3621    0.0000 O   0  0
   18.9284    7.3451    0.0000 O   0  0
   19.6389    6.9347    0.0000 C   0  0
   20.3496    7.3451    0.0000 C   0  0
   21.0601    6.9347    0.0000 N   0  0
   18.1802    7.6496    0.0000 P   0  0
   17.8183    7.0220    0.0000 O   0  0
   18.1802    8.3977    0.0000 O   0  0
   16.4585    7.7724    0.0000 C   0  0
   15.0374    7.7711    0.0000 C   0  0
   14.3268    7.3621    0.0000 O   0  0
   13.6122    7.7747    0.0000 C   0  0
   13.6122    8.5959    0.0000 O   0  0
   15.7479    7.3621    0.0000 C   0  0  1  0  0  0
    8.9066    5.4140    0.0000 C   0  0
    8.1923    6.6516    0.0000 C   0  0
    7.4751    6.2391    0.0000 C   0  0
    7.4751    5.4140    0.0000 C   0  0
    8.1923    5.0000    0.0000 C   0  0
    6.6500    6.2391    0.0000 C   0  0
    6.6500    5.4140    0.0000 C   0  0
    5.8251    6.2391    0.0000 C   0  0
    5.8251    5.4140    0.0000 C   0  0
    5.0000    6.2391    0.0000 C   0  0
    5.0000    5.4140    0.0000 C   0  0
    8.9066    6.2391    0.0000 C   0  0
    9.6211    6.6516    0.0000 C   0  0
   10.3356    6.2391    0.0000 C   0  0
   11.0501    6.6516    0.0000 C   0  0
   11.7646    6.2391    0.0000 C   0  0
   12.4792    6.6516    0.0000 C   0  0
   13.1937    6.2391    0.0000 C   0  0
   13.9082    6.6516    0.0000 C   0  0
   14.6228    6.2391    0.0000 C   0  0
   15.3373    6.6516    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 29 17  1  0
 28 29  1  0
 18 26  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 19  1  0
 23 24  1  0
 23 25  2  0
 23 18  1  0
 31 27  1  0
 26 31  1  0
 27 28  1  0
 29 30  2  0
 31 52  1  6
 32 43  1  0
 43 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 36  1  0
 34 37  1  0
 37 38  1  0
 35 38  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 39 41  1  0
 41 42  1  0
 42 40  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP02080008

> <Synonyms>
LMGP02080008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP02080008

> <Canonical_Smiles>
NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26782

> <Molecular_Formula>
C43H72NO7P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.504641

$$$$

  SciTegic01210910592D

 44 42  0  0  0  0            999 V2000
   20.3149    7.5790    0.0000 C   0  0
   15.0969    6.9704    0.0000 C   0  0  1  0  0  0
   14.3796    7.3833    0.0000 C   0  0
   13.6623    6.9704    0.0000 O   0  0
   12.9453    7.3833    0.0000 C   0  0
   12.9453    8.2121    0.0000 O   0  0
   14.6823    6.2532    0.0000 O   0  0
   12.2282    6.9704    0.0000 C   0  0
   15.8142    7.3846    0.0000 C   0  0
   16.5315    6.9704    0.0000 O   0  0
   18.3071    6.9532    0.0000 O   0  0
   19.0244    6.5389    0.0000 C   0  0
   19.7418    6.9532    0.0000 C   0  0  2  0  0  0
   20.4590    6.5389    0.0000 N   0  0
   17.5521    7.2606    0.0000 P   0  0
   17.1866    6.6272    0.0000 O   0  5
   17.5521    8.0156    0.0000 O   0  0
   13.9310    5.8294    0.0000 C   0  0
   13.9310    5.0000    0.0000 O   0  0
   13.2139    6.2437    0.0000 C   0  0
   20.3149    8.3136    0.0000 O   0  0
   20.9402    7.2180    0.0000 O   0  0
   12.4913    5.8294    0.0000 C   0  0
   11.7685    6.2437    0.0000 C   0  0
   11.0456    5.8294    0.0000 C   0  0
   10.3228    6.2437    0.0000 C   0  0
    9.6001    5.8294    0.0000 C   0  0
    8.8772    6.2437    0.0000 C   0  0
    8.1544    5.8294    0.0000 C   0  0
    7.4315    6.2437    0.0000 C   0  0
    6.7087    5.8294    0.0000 C   0  0
    5.9859    6.2437    0.0000 C   0  0
    5.2630    5.8294    0.0000 C   0  0
   11.5054    7.3846    0.0000 C   0  0
   10.7826    6.9704    0.0000 C   0  0
   10.0598    7.3846    0.0000 C   0  0
    9.3369    6.9704    0.0000 C   0  0
    8.6141    7.3846    0.0000 C   0  0
    7.8913    6.9704    0.0000 C   0  0
    7.1685    7.3846    0.0000 C   0  0
    6.4457    6.9704    0.0000 C   0  0
    5.7228    7.3846    0.0000 C   0  0
    5.0000    6.9704    0.0000 C   0  0
   16.7946    5.5459    0.0000 N   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  16  -1  44   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010001

> <Synonyms>
LMGP03010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010001

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OC[C@H](N)C(=O)O

> <MMDid>
26783

> <Molecular_Formula>
C31H63N2O10P

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.422035

$$$$

  SciTegic01210910592D

 53 51  0  0  0  0            999 V2000
   18.3925    6.9590    0.0000 C   0  0  1  0  0  0
   17.6794    7.3694    0.0000 C   0  0
   16.9664    6.9590    0.0000 O   0  0
   16.2533    7.3694    0.0000 C   0  0
   16.2533    8.1937    0.0000 O   0  0
   17.9804    6.2459    0.0000 O   0  0
   15.5403    6.9590    0.0000 C   0  0
   14.8271    7.3694    0.0000 C   0  0
   14.1141    6.9590    0.0000 C   0  0
   13.4011    7.3694    0.0000 C   0  0
   12.6879    6.9590    0.0000 C   0  0
   11.9749    7.3694    0.0000 C   0  0
   11.2619    6.9590    0.0000 C   0  0
   10.5487    7.3694    0.0000 C   0  0
    9.8357    6.9590    0.0000 C   0  0
    9.1228    7.3694    0.0000 C   0  0
    8.4097    6.9590    0.0000 C   0  0
    7.6965    7.3707    0.0000 C   0  0
    6.9833    6.9590    0.0000 C   0  0
    6.2703    7.3707    0.0000 C   0  0
    5.5570    6.9590    0.0000 C   0  0
   19.1058    7.3707    0.0000 C   0  0
   19.8189    6.9590    0.0000 O   0  0
   21.7644    6.9757    0.0000 O   0  0
   22.4775    6.5639    0.0000 C   0  0
   23.1908    6.9757    0.0000 C   0  0  2  0  0  0
   23.9038    6.5639    0.0000 N   0  0
   21.0137    7.2814    0.0000 P   0  0
   20.6505    6.6516    0.0000 O   0  5
   21.0137    8.0322    0.0000 O   0  0
   17.2334    5.8245    0.0000 C   0  0
   17.2334    5.0000    0.0000 O   0  0
   16.5205    6.2364    0.0000 C   0  0
   15.8073    5.8245    0.0000 C   0  0
   15.0943    6.2364    0.0000 C   0  0
   14.3811    5.8245    0.0000 C   0  0
   13.6681    6.2364    0.0000 C   0  0
   12.9550    5.8245    0.0000 C   0  0
   12.2420    6.2364    0.0000 C   0  0
   11.5289    5.8245    0.0000 C   0  0
   10.7054    5.8245    0.0000 C   0  0
    9.9922    6.2362    0.0000 C   0  0
    9.2791    5.8245    0.0000 C   0  0
    8.5658    6.2362    0.0000 C   0  0
    7.8527    5.8245    0.0000 C   0  0
    7.1394    6.2362    0.0000 C   0  0
    6.4264    5.8245    0.0000 C   0  0
    5.7132    6.2362    0.0000 C   0  0
    5.0000    5.8245    0.0000 C   0  0
   23.5759    7.5963    0.0000 C   0  0
   23.1642    8.3093    0.0000 O   0  0
   24.3995    7.5963    0.0000 O   0  0
   19.8599    5.3871    0.0000 N   0  3
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1  6  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 28 24  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 31  6  1  0
 23 28  1  0
 26 50  1  0
 50 51  2  0
 50 52  1  0
M  CHG  2  29  -1  53   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010002

> <Synonyms>
LMGP03010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010002

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26784

> <Molecular_Formula>
C40H79N2O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.547235

$$$$

  SciTegic01210910592D

 56 54  0  0  0  0            999 V2000
   18.8329    6.8799    0.0000 C   0  0  1  0  0  0
   18.1904    7.2497    0.0000 C   0  0
   17.5480    6.8799    0.0000 O   0  0
   18.4616    6.2374    0.0000 O   0  0
   19.4754    7.2508    0.0000 C   0  0
   20.2925    6.8790    0.0000 O   0  0
   21.8393    6.8571    0.0000 O   0  0
   21.1631    7.1325    0.0000 P   0  0
   20.8358    6.5652    0.0000 O   0  5
   21.1631    7.8090    0.0000 O   0  0
   16.9449    7.2349    0.0000 C   0  0
   16.9449    7.9778    0.0000 O   0  0
   16.3025    6.8638    0.0000 C   0  0
   15.6602    7.2349    0.0000 C   0  0
   15.0176    6.8638    0.0000 C   0  0
   14.3753    7.2349    0.0000 C   0  0
   13.7328    6.8638    0.0000 C   0  0
   13.0903    7.2349    0.0000 C   0  0
   12.4480    6.8638    0.0000 C   0  0
   11.8055    7.2349    0.0000 C   0  0
   11.1630    6.8640    0.0000 C   0  0
   10.5205    7.2349    0.0000 C   0  0
    9.8780    6.8640    0.0000 C   0  0
    9.2354    7.2349    0.0000 C   0  0
    8.5930    6.8640    0.0000 C   0  0
    7.9504    7.2349    0.0000 C   0  0
    7.3079    6.8640    0.0000 C   0  0
    6.6653    7.2349    0.0000 C   0  0
   17.7492    5.8430    0.0000 C   0  0
   17.7492    5.1004    0.0000 O   0  0
   17.1069    6.2128    0.0000 C   0  0
   16.4644    5.8430    0.0000 C   0  0
   15.8219    6.2140    0.0000 C   0  0
   15.1793    5.8430    0.0000 C   0  0
   14.4374    5.8430    0.0000 C   0  0
   13.7949    6.2140    0.0000 C   0  0
   13.1524    5.8430    0.0000 C   0  0
   12.4105    5.8430    0.0000 C   0  0
   11.7679    6.2140    0.0000 C   0  0
   11.1255    5.8430    0.0000 C   0  0
   10.3835    5.8430    0.0000 C   0  0
    9.7410    6.2140    0.0000 C   0  0
    8.9546    5.7475    0.0000 C   0  0
    8.2126    5.7475    0.0000 C   0  0
    7.5701    6.1185    0.0000 C   0  0
    6.9276    5.7475    0.0000 C   0  0
    6.2851    6.1185    0.0000 C   0  0
    5.6425    5.7475    0.0000 C   0  0
    5.0000    6.1185    0.0000 C   0  0
   22.8010    6.2281    0.0000 C   0  0
   23.7386    6.7694    0.0000 C   0  0  2  0  0  0
   24.5068    6.3259    0.0000 N   0  0
   24.0999    7.3952    0.0000 C   0  0
   25.0000    7.3952    0.0000 O   0  0
   23.6189    7.8762    0.0000 O   0  0
   19.7682    5.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  9  1  0
  8  6  1  0
  8 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
 44 45  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 48 49  1  0
 42 43  1  0
  3 11  1  0
  4 29  1  0
  5  6  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 53 55  2  0
  7 50  1  0
M  CHG  2   9  -1  56   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010003

> <Synonyms>
LMGP03010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010003

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26785

> <Molecular_Formula>
C43H79N2O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.547235

$$$$

  SciTegic01210910592D

 62 60  0  0  0  0            999 V2000
   19.8615    6.5555    0.0000 C   0  0  1  0  0  0
   19.3090    6.8736    0.0000 C   0  0
   18.7564    6.5555    0.0000 O   0  0
   19.5422    6.0029    0.0000 O   0  0
   20.4141    6.8746    0.0000 C   0  0
   21.0419    6.4922    0.0000 O   0  0
   22.3723    6.4734    0.0000 O   0  0
   21.7906    6.7103    0.0000 P   0  0
   21.7906    7.2920    0.0000 O   0  0
   18.8044    5.6387    0.0000 C   0  0
   18.8044    5.0000    0.0000 O   0  0
   18.2520    5.9568    0.0000 C   0  0
   17.6994    5.6387    0.0000 C   0  0
   17.1468    5.9578    0.0000 C   0  0
   16.5087    5.9578    0.0000 C   0  0
   18.2627    6.8609    0.0000 C   0  0
   18.2627    7.4998    0.0000 O   0  0
   21.3765    5.9931    0.0000 O   0  5
   16.0093    5.6694    0.0000 C   0  0
   15.5012    5.9628    0.0000 C   0  0
   14.8630    5.9628    0.0000 C   0  0
   14.3104    5.6437    0.0000 C   0  0
   13.7578    5.9628    0.0000 C   0  0
   13.1197    5.9628    0.0000 C   0  0
   12.5671    5.6437    0.0000 C   0  0
   12.0145    5.9628    0.0000 C   0  0
   11.3764    5.9628    0.0000 C   0  0
   10.8238    5.6437    0.0000 C   0  0
   10.2712    5.9628    0.0000 C   0  0
    9.6330    5.9628    0.0000 C   0  0
    9.0804    5.6437    0.0000 C   0  0
    8.5278    5.9628    0.0000 C   0  0
    7.8897    5.9628    0.0000 C   0  0
    7.3371    5.6437    0.0000 C   0  0
    6.7845    5.9628    0.0000 C   0  0
   17.5996    6.4780    0.0000 C   0  0
   16.9365    6.8609    0.0000 C   0  0
   16.2733    6.4780    0.0000 C   0  0
   15.6102    6.8609    0.0000 C   0  0
   14.9471    6.4780    0.0000 C   0  0
   14.2839    6.8609    0.0000 C   0  0
   13.6208    6.4780    0.0000 C   0  0
   12.9577    6.8609    0.0000 C   0  0
   12.2945    6.4780    0.0000 C   0  0
   11.6314    6.8609    0.0000 C   0  0
   10.9682    6.4780    0.0000 C   0  0
   10.3051    6.8609    0.0000 C   0  0
    9.6420    6.4780    0.0000 C   0  0
    8.9788    6.8609    0.0000 C   0  0
    8.3157    6.4780    0.0000 C   0  0
    7.6526    6.8609    0.0000 C   0  0
    6.9894    6.4780    0.0000 C   0  0
    6.3262    6.8609    0.0000 C   0  0
    5.6632    6.4780    0.0000 C   0  0
    5.0000    6.8609    0.0000 C   0  0
   23.1088    5.9101    0.0000 C   0  0
   23.9151    6.3757    0.0000 C   0  0  2  0  0  0
   24.5758    5.9942    0.0000 N   0  0
   24.2259    6.9139    0.0000 C   0  0
   25.0000    6.9139    0.0000 O   0  0
   23.8122    7.3276    0.0000 O   0  0
   21.0785    5.4173    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  5  6  1  0
  8 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 36 16  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  1  0
 56 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  0
 59 61  2  0
  7 56  1  0
M  CHG  2  18  -1  62   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010004

> <Synonyms>
LMGP03010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010004

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26786

> <Molecular_Formula>
C49H87N2O10P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.609835

$$$$

  SciTegic01210910592D

 55 53  0  0  0  0            999 V2000
   24.3833    7.6071    0.0000 C   0  0
   19.2365    7.0480    0.0000 C   0  0  2  0  0  0
   18.5292    7.4551    0.0000 C   0  0
   17.8216    7.0480    0.0000 O   0  0
   17.1143    7.4551    0.0000 C   0  0
   17.1143    8.2727    0.0000 O   0  0
   18.8276    6.3406    0.0000 O   0  0
   16.4070    7.0480    0.0000 C   0  0
   19.9440    7.4564    0.0000 C   0  0
   20.6516    7.0480    0.0000 O   0  0
   22.4029    7.0310    0.0000 O   0  0
   23.1104    6.6223    0.0000 C   0  0
   23.8179    7.0310    0.0000 C   0  0  2  0  0  0
   24.5254    6.6223    0.0000 N   0  0
   21.6582    7.3341    0.0000 P   0  0
   21.2977    6.7094    0.0000 O   0  5
   21.6582    8.0789    0.0000 O   0  0
   18.0866    5.9225    0.0000 C   0  0
   18.0866    5.1045    0.0000 O   0  0
   17.3792    6.3311    0.0000 C   0  0
   24.3833    8.3727    0.0000 O   0  0
   25.0000    7.2921    0.0000 O   0  0
   16.6665    5.9225    0.0000 C   0  0
   15.9536    6.3311    0.0000 C   0  0
   15.2406    5.9225    0.0000 C   0  0
   14.5277    6.3311    0.0000 C   0  0
   13.8148    5.9225    0.0000 C   0  0
   13.1018    6.3311    0.0000 C   0  0
   12.3889    5.9225    0.0000 C   0  0
   11.6759    5.9225    0.0000 C   0  0
   10.9630    6.3311    0.0000 C   0  0
   10.2501    5.9225    0.0000 C   0  0
    9.5371    6.3311    0.0000 C   0  0
    8.8242    5.9225    0.0000 C   0  0
    8.1112    6.3311    0.0000 C   0  0
    7.3983    5.9225    0.0000 C   0  0
    6.6853    6.3311    0.0000 C   0  0
    5.9724    5.9225    0.0000 C   0  0
   15.6942    7.4564    0.0000 C   0  0
   14.9813    7.0480    0.0000 C   0  0
   14.2683    7.4564    0.0000 C   0  0
   13.5554    7.0480    0.0000 C   0  0
   12.8424    7.4564    0.0000 C   0  0
   12.1295    7.0480    0.0000 C   0  0
   11.4165    7.4564    0.0000 C   0  0
   10.7035    7.0480    0.0000 C   0  0
    9.9906    7.4564    0.0000 C   0  0
    9.2776    7.0480    0.0000 C   0  0
    8.5647    7.4564    0.0000 C   0  0
    7.8517    7.0480    0.0000 C   0  0
    7.1388    7.4564    0.0000 C   0  0
    6.4259    7.0480    0.0000 C   0  0
    5.7129    7.4564    0.0000 C   0  0
    5.0000    7.0480    0.0000 C   0  0
   20.7675    5.0000    0.0000 N   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  1
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 13 14  1  1
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  0
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  16  -1  55   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010005

> <Synonyms>
LMGP03010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010005

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26787

> <Molecular_Formula>
C42H83N2O10P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.578535

$$$$

  SciTegic01210910592D

 50 48  0  0  0  0            999 V2000
   23.9579    7.5829    0.0000 C   0  0
   18.7319    6.9734    0.0000 C   0  0  1  0  0  0
   18.0135    7.3869    0.0000 C   0  0
   17.2952    6.9734    0.0000 O   0  0
   16.5770    7.3869    0.0000 C   0  0
   16.5770    8.2171    0.0000 O   0  0
   18.3166    6.2551    0.0000 O   0  0
   15.8588    6.9734    0.0000 C   0  0
   19.4503    7.3882    0.0000 C   0  0
   20.1687    6.9734    0.0000 O   0  0
   21.9470    6.9561    0.0000 O   0  0
   22.6654    6.5413    0.0000 C   0  0
   23.3838    6.9561    0.0000 C   0  0  2  0  0  0
   24.1022    6.5413    0.0000 N   0  0
   21.1908    7.2640    0.0000 P   0  0
   20.8248    6.6297    0.0000 O   0  5
   21.1908    8.0203    0.0000 O   0  0
   17.5642    5.8307    0.0000 C   0  0
   17.5642    5.0000    0.0000 O   0  0
   16.8460    6.2456    0.0000 C   0  0
   23.9579    8.3187    0.0000 O   0  0
   24.5841    7.2214    0.0000 O   0  0
   16.1223    5.8307    0.0000 C   0  0
   15.3984    6.2456    0.0000 C   0  0
   14.6745    5.8307    0.0000 C   0  0
   13.9506    6.2456    0.0000 C   0  0
   13.2266    5.8307    0.0000 C   0  0
   12.5027    6.2456    0.0000 C   0  0
   11.7788    5.8307    0.0000 C   0  0
   11.0548    5.8307    0.0000 C   0  0
   10.3309    6.2456    0.0000 C   0  0
    9.6070    5.8307    0.0000 C   0  0
    8.8831    6.2456    0.0000 C   0  0
    8.1592    5.8307    0.0000 C   0  0
   15.1350    7.3882    0.0000 C   0  0
   14.4110    6.9734    0.0000 C   0  0
   13.6871    7.3882    0.0000 C   0  0
   12.9632    6.9734    0.0000 C   0  0
   12.2393    7.3882    0.0000 C   0  0
   11.5154    6.9734    0.0000 C   0  0
   10.7914    7.3882    0.0000 C   0  0
   10.0675    6.9734    0.0000 C   0  0
    9.3435    7.3882    0.0000 C   0  0
    8.6196    6.9734    0.0000 C   0  0
    7.8957    7.3882    0.0000 C   0  0
    7.1718    6.9734    0.0000 C   0  0
    6.4479    7.3882    0.0000 C   0  0
    5.7239    6.9734    0.0000 C   0  0
    5.0000    7.3882    0.0000 C   0  0
   20.7043    5.8679    0.0000 N   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  2  16  -1  50   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010006

> <Synonyms>
LMGP03010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010006

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
26788

> <Molecular_Formula>
C37H73N2O10P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.500285

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.6825    7.5813    0.0000 C   0  0
   18.4598    6.9722    0.0000 C   0  0  1  0  0  0
   17.7419    7.3853    0.0000 C   0  0
   17.0240    6.9722    0.0000 O   0  0
   16.3063    7.3853    0.0000 C   0  0
   16.3063    8.2150    0.0000 O   0  0
   18.0448    6.2543    0.0000 O   0  0
   15.5886    6.9722    0.0000 C   0  0
   19.1776    7.3866    0.0000 C   0  0
   19.8956    6.9722    0.0000 O   0  0
   21.6728    6.9549    0.0000 O   0  0
   22.3908    6.5403    0.0000 C   0  0
   23.1087    6.9549    0.0000 C   0  0  2  0  0  0
   23.8266    6.5403    0.0000 N   0  0
   20.9172    7.2625    0.0000 P   0  0
   20.5514    6.6286    0.0000 O   0  0
   20.9172    8.0184    0.0000 O   0  0
   17.2929    5.8301    0.0000 C   0  0
   17.2929    5.0000    0.0000 O   0  0
   16.5750    6.2448    0.0000 C   0  0
   23.6825    8.3165    0.0000 O   0  0
   24.3082    7.2200    0.0000 O   0  0
   15.8519    5.8301    0.0000 C   0  0
   15.1284    6.2448    0.0000 C   0  0
   14.4050    5.8301    0.0000 C   0  0
   13.6815    6.2448    0.0000 C   0  0
   12.9581    5.8301    0.0000 C   0  0
   12.2347    6.2448    0.0000 C   0  0
   11.5111    5.8301    0.0000 C   0  0
   10.7877    6.2448    0.0000 C   0  0
   10.0642    5.8301    0.0000 C   0  0
    9.3408    5.8301    0.0000 C   0  0
    8.6173    6.2448    0.0000 C   0  0
    7.8939    5.8301    0.0000 C   0  0
    7.1704    6.2448    0.0000 C   0  0
    6.4469    5.8301    0.0000 C   0  0
    5.7235    6.2448    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   14.8651    7.3866    0.0000 C   0  0
   14.1417    6.9722    0.0000 C   0  0
   13.4183    7.3866    0.0000 C   0  0
   12.6948    6.9722    0.0000 C   0  0
   11.9714    7.3866    0.0000 C   0  0
   11.2479    6.9722    0.0000 C   0  0
   10.5245    7.3866    0.0000 C   0  0
    9.8009    6.9722    0.0000 C   0  0
    9.0775    7.3866    0.0000 C   0  0
    8.3541    6.9722    0.0000 C   0  0
    7.6306    7.3866    0.0000 C   0  0
    6.9072    6.9722    0.0000 C   0  0
    6.1837    7.3866    0.0000 C   0  0
    5.4602    6.9722    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010007

> <Synonyms>
LMGP03010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
26789

> <Molecular_Formula>
C40H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.520686

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   23.1821    7.5756    0.0000 C   0  0
   17.9709    6.9678    0.0000 C   0  0
   17.2547    7.3800    0.0000 C   0  0
   16.5383    6.9678    0.0000 O   0  0
   15.8222    7.3800    0.0000 C   0  0
   15.8222    8.2079    0.0000 O   0  0
   17.5568    6.2515    0.0000 O   0  0
   15.1060    6.9678    0.0000 C   0  0
   18.6873    7.3814    0.0000 C   0  0
   19.4036    6.9678    0.0000 O   0  0
   21.1769    6.9505    0.0000 O   0  0
   21.8932    6.5369    0.0000 C   0  0
   22.6096    6.9505    0.0000 C   0  0  2  0  0  0
   23.3259    6.5369    0.0000 N   0  0
   20.4228    7.2575    0.0000 P   0  0
   20.0579    6.6250    0.0000 O   0  0
   20.4228    8.0117    0.0000 O   0  0
   16.8066    5.8282    0.0000 C   0  0
   16.8066    5.0000    0.0000 O   0  0
   16.0903    6.2420    0.0000 C   0  0
   23.1821    8.3091    0.0000 O   0  0
   23.8065    7.2150    0.0000 O   0  0
   15.3688    5.8282    0.0000 C   0  0
   14.6469    6.2420    0.0000 C   0  0
   13.9251    5.8282    0.0000 C   0  0
   13.2032    6.2420    0.0000 C   0  0
   12.4813    5.8282    0.0000 C   0  0
   11.7595    6.2420    0.0000 C   0  0
   11.0376    5.8282    0.0000 C   0  0
   10.3157    6.2420    0.0000 C   0  0
    9.5939    5.8282    0.0000 C   0  0
    8.8720    6.2420    0.0000 C   0  0
    8.1501    5.8282    0.0000 C   0  0
    7.4283    6.2420    0.0000 C   0  0
    6.7064    5.8282    0.0000 C   0  0
    5.9845    6.2420    0.0000 C   0  0
   14.3842    7.3814    0.0000 C   0  0
   13.6624    6.9678    0.0000 C   0  0
   12.9405    7.3814    0.0000 C   0  0
   12.2186    6.9678    0.0000 C   0  0
   11.4968    7.3814    0.0000 C   0  0
   10.7749    6.9678    0.0000 C   0  0
   10.0531    7.3814    0.0000 C   0  0
    9.3312    6.9678    0.0000 C   0  0
    8.6093    7.3814    0.0000 C   0  0
    7.8875    6.9678    0.0000 C   0  0
    7.1656    7.3814    0.0000 C   0  0
    6.4437    6.9678    0.0000 C   0  0
    5.7219    7.3814    0.0000 C   0  0
    5.0000    6.9678    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010008

> <Synonyms>
LMGP03010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26790

> <Molecular_Formula>
C38H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.505036

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   21.7504    7.5774    0.0000 C   0  0
   16.5355    6.9692    0.0000 C   0  0
   15.8187    7.3818    0.0000 C   0  0
   15.1019    6.9692    0.0000 O   0  0
   14.3852    7.3818    0.0000 C   0  0
   14.3852    8.2102    0.0000 O   0  0
   16.1211    6.2524    0.0000 O   0  0
   13.6685    6.9692    0.0000 C   0  0
   17.2524    7.3831    0.0000 C   0  0
   17.9692    6.9692    0.0000 O   0  0
   19.7438    6.9519    0.0000 O   0  0
   20.4607    6.5380    0.0000 C   0  0
   21.1775    6.9519    0.0000 C   0  0  2  0  0  0
   21.8944    6.5380    0.0000 N   0  0
   18.9892    7.2592    0.0000 P   0  0
   18.6240    6.6262    0.0000 O   0  0
   18.9892    8.0139    0.0000 O   0  0
   15.3703    5.8288    0.0000 C   0  0
   15.3703    5.0000    0.0000 O   0  0
   14.6536    6.2429    0.0000 C   0  0
   21.7504    8.3115    0.0000 O   0  0
   22.3753    7.2166    0.0000 O   0  0
   13.9315    5.8288    0.0000 C   0  0
   13.2091    6.2429    0.0000 C   0  0
   12.4867    5.8288    0.0000 C   0  0
   11.7643    6.2429    0.0000 C   0  0
   11.0420    5.8288    0.0000 C   0  0
   10.3196    6.2429    0.0000 C   0  0
    9.5972    5.8288    0.0000 C   0  0
    8.8748    6.2429    0.0000 C   0  0
    8.1524    5.8288    0.0000 C   0  0
    7.4300    6.2429    0.0000 C   0  0
    6.7076    5.8288    0.0000 C   0  0
    5.9853    6.2429    0.0000 C   0  0
   12.9462    7.3831    0.0000 C   0  0
   12.2239    6.9692    0.0000 C   0  0
   11.5015    7.3831    0.0000 C   0  0
   10.7791    6.9692    0.0000 C   0  0
   10.0567    7.3831    0.0000 C   0  0
    9.3343    6.9692    0.0000 C   0  0
    8.6119    7.3831    0.0000 C   0  0
    7.8895    6.9692    0.0000 C   0  0
    7.1672    7.3831    0.0000 C   0  0
    6.4448    6.9692    0.0000 C   0  0
    5.7224    7.3831    0.0000 C   0  0
    5.0000    6.9692    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010009

> <Synonyms>
LMGP03010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010009

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26791

> <Molecular_Formula>
C34H66NO10P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.442436

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010011

> <Synonyms>
LMGP03010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26792

> <Molecular_Formula>
C42H82NO10P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.567636

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    6.2267    0.0000 C   0  0
    8.8242    5.8180    0.0000 C   0  0
    8.1112    6.2267    0.0000 C   0  0
    7.3983    5.8180    0.0000 C   0  0
    6.6853    6.2267    0.0000 C   0  0
    5.9724    5.8180    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010012

> <Synonyms>
LMGP03010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26793

> <Molecular_Formula>
C42H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.551986

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    6.2267    0.0000 C   0  0
    8.8242    5.8180    0.0000 C   0  0
    8.1112    6.2267    0.0000 C   0  0
    7.3983    5.8180    0.0000 C   0  0
    6.6853    6.2267    0.0000 C   0  0
    5.9724    5.8180    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    6.9435    0.0000 C   0  0
    7.8518    7.3519    0.0000 C   0  0
    7.1388    6.9435    0.0000 C   0  0
    6.4259    7.3519    0.0000 C   0  0
    5.7129    6.9435    0.0000 C   0  0
    5.0000    7.3519    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010013

> <Synonyms>
LMGP03010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010013

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26794

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010014

> <Synonyms>
LMGP03010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010014

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26795

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.3188    7.5796    0.0000 C   0  0
   15.0994    6.9709    0.0000 C   0  0
   14.3820    7.3838    0.0000 C   0  0
   13.6645    6.9709    0.0000 O   0  0
   12.9472    7.3838    0.0000 C   0  0
   12.9472    8.2130    0.0000 O   0  0
   14.6846    6.2535    0.0000 O   0  0
   12.2299    6.9709    0.0000 C   0  0
   15.8168    7.3851    0.0000 C   0  0
   16.5343    6.9709    0.0000 O   0  0
   18.3104    6.9536    0.0000 O   0  0
   19.0279    6.5393    0.0000 C   0  0
   19.7454    6.9536    0.0000 C   0  0  2  0  0  0
   20.4629    6.5393    0.0000 N   0  0
   17.5552    7.2611    0.0000 P   0  0
   17.1897    6.6276    0.0000 O   0  0
   17.5552    8.0164    0.0000 O   0  0
   13.9332    5.8295    0.0000 C   0  0
   13.9332    5.0000    0.0000 O   0  0
   13.2158    6.2440    0.0000 C   0  0
   20.3188    8.3144    0.0000 O   0  0
   20.9442    7.2185    0.0000 O   0  0
   12.4931    5.8295    0.0000 C   0  0
   11.7701    6.2440    0.0000 C   0  0
   11.0471    5.8295    0.0000 C   0  0
   10.3241    6.2440    0.0000 C   0  0
    9.6011    5.8295    0.0000 C   0  0
    8.8781    6.2440    0.0000 C   0  0
    8.1551    5.8295    0.0000 C   0  0
    7.4321    6.2440    0.0000 C   0  0
    6.7091    5.8295    0.0000 C   0  0
    5.9861    6.2440    0.0000 C   0  0
   11.5070    7.3851    0.0000 C   0  0
   10.7840    6.9709    0.0000 C   0  0
   10.0610    7.3851    0.0000 C   0  0
    9.3380    6.9709    0.0000 C   0  0
    8.6150    7.3851    0.0000 C   0  0
    7.8920    6.9709    0.0000 C   0  0
    7.1690    7.3851    0.0000 C   0  0
    6.4460    6.9709    0.0000 C   0  0
    5.7230    7.3851    0.0000 C   0  0
    5.0000    6.9709    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010015

> <Synonyms>
LMGP03010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010015

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC

> <MMDid>
26796

> <Molecular_Formula>
C30H58NO10P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.379836

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010016

> <Synonyms>
LMGP03010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010016

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26797

> <Molecular_Formula>
C42H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.505036

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0  2  0  0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    6.9435    0.0000 C   0  0
    7.8518    7.3519    0.0000 C   0  0
    7.1388    6.9435    0.0000 C   0  0
    6.4259    7.3519    0.0000 C   0  0
    5.7129    6.9435    0.0000 C   0  0
    5.0000    7.3519    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  1
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010017

> <Synonyms>
LMGP03010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26798

> <Molecular_Formula>
C40H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.520686

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    6.9435    0.0000 C   0  0
    7.8518    7.3519    0.0000 C   0  0
    7.1388    6.9435    0.0000 C   0  0
    6.4259    7.3519    0.0000 C   0  0
    5.7129    6.9435    0.0000 C   0  0
    5.0000    7.3519    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010018

> <Synonyms>
LMGP03010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010018

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26799

> <Molecular_Formula>
C42H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.520686

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    6.9435    0.0000 C   0  0
    7.8518    7.3519    0.0000 C   0  0
    7.1388    6.9435    0.0000 C   0  0
    6.4259    7.3519    0.0000 C   0  0
    5.7129    6.9435    0.0000 C   0  0
    5.0000    7.3519    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010019

> <Synonyms>
LMGP03010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010019

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26800

> <Molecular_Formula>
C42H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.551986

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.0237    7.5897    0.0000 C   0  0
   10.7839    6.9786    0.0000 C   0  0  1  0  0  0
   10.0637    7.3931    0.0000 C   0  0
    9.3434    6.9786    0.0000 O   0  0
    8.6233    7.3931    0.0000 C   0  0
    8.6233    8.2255    0.0000 O   0  0
   10.3675    6.2584    0.0000 O   0  0
    7.9032    6.9786    0.0000 C   0  0
   11.5042    7.3944    0.0000 C   0  0
   12.2245    6.9786    0.0000 O   0  0
   14.0075    6.9613    0.0000 O   0  0
   14.7278    6.5453    0.0000 C   0  0
   15.4481    6.9613    0.0000 C   0  0  2  0  0  0
   16.1684    6.5453    0.0000 N   0  0
   13.2493    7.2699    0.0000 P   0  0
   12.8823    6.6339    0.0000 O   0  0
   13.2493    8.0282    0.0000 O   0  0
    9.6132    5.8328    0.0000 C   0  0
    9.6132    5.0000    0.0000 O   0  0
    8.8930    6.2488    0.0000 C   0  0
   16.0237    8.3273    0.0000 O   0  0
   16.6515    7.2272    0.0000 O   0  0
    8.1675    5.8328    0.0000 C   0  0
    7.4416    6.2488    0.0000 C   0  0
    6.7158    5.8328    0.0000 C   0  0
    5.9900    6.2488    0.0000 C   0  0
    7.1775    7.3944    0.0000 C   0  0
    6.4517    6.9786    0.0000 C   0  0
    5.7258    7.3944    0.0000 C   0  0
    5.0000    6.9786    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010020

> <Synonyms>
LMGP03010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010020

> <Canonical_Smiles>
CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC

> <MMDid>
26801

> <Molecular_Formula>
C18H34NO10P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.192036

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   17.4554    7.5856    0.0000 C   0  0
   12.2240    6.9754    0.0000 C   0  0  1  0  0  0
   11.5049    7.3893    0.0000 C   0  0
   10.7858    6.9754    0.0000 O   0  0
   10.0669    7.3893    0.0000 C   0  0
   10.0669    8.2204    0.0000 O   0  0
   11.8083    6.2564    0.0000 O   0  0
    9.3479    6.9754    0.0000 C   0  0
   12.9431    7.3906    0.0000 C   0  0
   13.6622    6.9754    0.0000 O   0  0
   15.4424    6.9581    0.0000 O   0  0
   16.1616    6.5428    0.0000 C   0  0
   16.8807    6.9581    0.0000 C   0  0  2  0  0  0
   17.5998    6.5428    0.0000 N   0  0
   14.6854    7.2663    0.0000 P   0  0
   14.3191    6.6313    0.0000 O   0  0
   14.6854    8.0234    0.0000 O   0  0
   11.0551    5.8315    0.0000 C   0  0
   11.0551    5.0000    0.0000 O   0  0
   10.3361    6.2468    0.0000 C   0  0
   17.4554    8.3220    0.0000 O   0  0
   18.0822    7.2236    0.0000 O   0  0
    9.6117    5.8315    0.0000 C   0  0
    8.8871    6.2468    0.0000 C   0  0
    8.1624    5.8315    0.0000 C   0  0
    7.4377    6.2468    0.0000 C   0  0
    6.7130    5.8315    0.0000 C   0  0
    5.9884    6.2468    0.0000 C   0  0
    8.6234    7.3906    0.0000 C   0  0
    7.8987    6.9754    0.0000 C   0  0
    7.1740    7.3906    0.0000 C   0  0
    6.4493    6.9754    0.0000 C   0  0
    5.7247    7.3906    0.0000 C   0  0
    5.0000    6.9754    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010021

> <Synonyms>
LMGP03010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010021

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC

> <MMDid>
26802

> <Molecular_Formula>
C22H42NO10P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.254636

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   18.8871    7.5823    0.0000 C   0  0
   13.6623    6.9729    0.0000 C   0  0  1  0  0  0
   12.9442    7.3863    0.0000 C   0  0
   12.2260    6.9729    0.0000 O   0  0
   11.5079    7.3863    0.0000 C   0  0
   11.5079    8.2163    0.0000 O   0  0
   13.2472    6.2548    0.0000 O   0  0
   10.7899    6.9729    0.0000 C   0  0
   14.3805    7.3876    0.0000 C   0  0
   15.0987    6.9729    0.0000 O   0  0
   16.8767    6.9556    0.0000 O   0  0
   17.5949    6.5409    0.0000 C   0  0
   18.3131    6.9556    0.0000 C   0  0  2  0  0  0
   19.0313    6.5409    0.0000 N   0  0
   16.1206    7.2634    0.0000 P   0  0
   15.7547    6.6292    0.0000 O   0  0
   16.1206    8.0196    0.0000 O   0  0
   12.4950    5.8304    0.0000 C   0  0
   12.4950    5.0000    0.0000 O   0  0
   11.7768    6.2453    0.0000 C   0  0
   18.8871    8.3178    0.0000 O   0  0
   19.5131    7.2208    0.0000 O   0  0
   11.0534    5.8304    0.0000 C   0  0
   10.3296    6.2453    0.0000 C   0  0
    9.6059    5.8304    0.0000 C   0  0
    8.8821    6.2453    0.0000 C   0  0
    8.1584    5.8304    0.0000 C   0  0
    7.4346    6.2453    0.0000 C   0  0
    6.7109    5.8304    0.0000 C   0  0
    5.9871    6.2453    0.0000 C   0  0
   10.0663    7.3876    0.0000 C   0  0
    9.3425    6.9729    0.0000 C   0  0
    8.6188    7.3876    0.0000 C   0  0
    7.8950    6.9729    0.0000 C   0  0
    7.1713    7.3876    0.0000 C   0  0
    6.4475    6.9729    0.0000 C   0  0
    5.7238    7.3876    0.0000 C   0  0
    5.0000    6.9729    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010022

> <Synonyms>
LMGP03010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010022

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC

> <MMDid>
26803

> <Molecular_Formula>
C26H50NO10P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.317236

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0  1  0  0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010023

> <Synonyms>
LMGP03010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010023

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26804

> <Molecular_Formula>
C42H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.505036

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   23.6823    7.5812    0.0000 C   0  0
   18.4597    6.9721    0.0000 C   0  0  1  0  0  0
   17.7418    7.3853    0.0000 C   0  0
   17.0239    6.9721    0.0000 O   0  0
   16.3062    7.3853    0.0000 C   0  0
   16.3062    8.2150    0.0000 O   0  0
   18.0447    6.2543    0.0000 O   0  0
   15.5885    6.9721    0.0000 C   0  0
   19.1776    7.3866    0.0000 C   0  0
   19.8955    6.9721    0.0000 O   0  0
   21.6727    6.9548    0.0000 O   0  0
   22.3906    6.5403    0.0000 C   0  0
   23.1086    6.9548    0.0000 C   0  0  2  0  0  0
   23.8265    6.5403    0.0000 N   0  0
   20.9170    7.2625    0.0000 P   0  0
   20.5513    6.6286    0.0000 O   0  0
   20.9170    8.0183    0.0000 O   0  0
   17.2928    5.8301    0.0000 C   0  0
   17.2928    5.0000    0.0000 O   0  0
   16.5750    6.2447    0.0000 C   0  0
   23.6823    8.3164    0.0000 O   0  0
   24.3081    7.2199    0.0000 O   0  0
   15.8518    5.8301    0.0000 C   0  0
   15.1284    6.2447    0.0000 C   0  0
   14.4049    5.8301    0.0000 C   0  0
   13.6815    6.2447    0.0000 C   0  0
   12.9580    5.8301    0.0000 C   0  0
   12.2345    6.2447    0.0000 C   0  0
   11.5111    5.8301    0.0000 C   0  0
   10.7876    5.8301    0.0000 C   0  0
   10.0642    6.2447    0.0000 C   0  0
    9.3407    5.8301    0.0000 C   0  0
    8.6173    6.2447    0.0000 C   0  0
    7.8938    5.8301    0.0000 C   0  0
    7.1704    6.2447    0.0000 C   0  0
    6.4469    5.8301    0.0000 C   0  0
    5.7235    6.2447    0.0000 C   0  0
    5.0000    5.8301    0.0000 C   0  0
   14.8651    7.3866    0.0000 C   0  0
   14.1416    6.9721    0.0000 C   0  0
   13.4182    7.3866    0.0000 C   0  0
   12.6947    6.9721    0.0000 C   0  0
   11.9713    7.3866    0.0000 C   0  0
   11.2478    6.9721    0.0000 C   0  0
   10.5244    7.3866    0.0000 C   0  0
    9.8009    6.9721    0.0000 C   0  0
    9.0775    7.3866    0.0000 C   0  0
    8.3540    6.9721    0.0000 C   0  0
    7.6306    7.3866    0.0000 C   0  0
    6.9071    6.9721    0.0000 C   0  0
    6.1837    7.3866    0.0000 C   0  0
    5.4602    6.9721    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010024

> <Synonyms>
LMGP03010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26805

> <Molecular_Formula>
C40H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.520686

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.0237    7.5897    0.0000 C   0  0
   10.7839    6.9786    0.0000 C   0  0
   10.0637    7.3931    0.0000 C   0  0
    9.3434    6.9786    0.0000 O   0  0
    8.6233    7.3931    0.0000 C   0  0
    8.6233    8.2255    0.0000 O   0  0
   10.3675    6.2584    0.0000 O   0  0
    7.9032    6.9786    0.0000 C   0  0
   11.5042    7.3944    0.0000 C   0  0
   12.2245    6.9786    0.0000 O   0  0
   14.0075    6.9613    0.0000 O   0  0
   14.7278    6.5453    0.0000 C   0  0
   15.4481    6.9613    0.0000 C   0  0  2  0  0  0
   16.1684    6.5453    0.0000 N   0  0
   13.2493    7.2699    0.0000 P   0  0
   12.8823    6.6339    0.0000 O   0  0
   13.2493    8.0282    0.0000 O   0  0
    9.6132    5.8328    0.0000 C   0  0
    9.6132    5.0000    0.0000 O   0  0
    8.8930    6.2488    0.0000 C   0  0
   16.0237    8.3273    0.0000 O   0  0
   16.6515    7.2272    0.0000 O   0  0
    8.1675    5.8328    0.0000 C   0  0
    7.4416    6.2488    0.0000 C   0  0
    6.7158    5.8328    0.0000 C   0  0
    5.9900    6.2488    0.0000 C   0  0
    7.1775    7.3944    0.0000 C   0  0
    6.4517    6.9786    0.0000 C   0  0
    5.7258    7.3944    0.0000 C   0  0
    5.0000    6.9786    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010026

> <Synonyms>
LMGP03010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010026

> <Canonical_Smiles>
CCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC

> <MMDid>
26806

> <Molecular_Formula>
C18H34NO10P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.192036

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   20.3188    7.5796    0.0000 C   0  0
   15.0994    6.9709    0.0000 C   0  0  1  0  0  0
   14.3820    7.3838    0.0000 C   0  0
   13.6645    6.9709    0.0000 O   0  0
   12.9472    7.3838    0.0000 C   0  0
   12.9472    8.2130    0.0000 O   0  0
   14.6846    6.2535    0.0000 O   0  0
   12.2299    6.9709    0.0000 C   0  0
   15.8168    7.3851    0.0000 C   0  0
   16.5343    6.9709    0.0000 O   0  0
   18.3104    6.9536    0.0000 O   0  0
   19.0279    6.5393    0.0000 C   0  0
   19.7454    6.9536    0.0000 C   0  0  2  0  0  0
   20.4629    6.5393    0.0000 N   0  0
   17.5552    7.2611    0.0000 P   0  0
   17.1897    6.6276    0.0000 O   0  0
   17.5552    8.0164    0.0000 O   0  0
   13.9332    5.8295    0.0000 C   0  0
   13.9332    5.0000    0.0000 O   0  0
   13.2158    6.2440    0.0000 C   0  0
   20.3188    8.3144    0.0000 O   0  0
   20.9442    7.2185    0.0000 O   0  0
   12.4931    5.8295    0.0000 C   0  0
   11.7701    6.2440    0.0000 C   0  0
   11.0471    5.8295    0.0000 C   0  0
   10.3241    6.2440    0.0000 C   0  0
    9.6011    5.8295    0.0000 C   0  0
    8.8781    6.2440    0.0000 C   0  0
    8.1551    5.8295    0.0000 C   0  0
    7.4321    6.2440    0.0000 C   0  0
    6.7091    5.8295    0.0000 C   0  0
    5.9861    6.2440    0.0000 C   0  0
   11.5070    7.3851    0.0000 C   0  0
   10.7840    6.9709    0.0000 C   0  0
   10.0610    7.3851    0.0000 C   0  0
    9.3380    6.9709    0.0000 C   0  0
    8.6150    7.3851    0.0000 C   0  0
    7.8920    6.9709    0.0000 C   0  0
    7.1690    7.3851    0.0000 C   0  0
    6.4460    6.9709    0.0000 C   0  0
    5.7230    7.3851    0.0000 C   0  0
    5.0000    6.9709    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010027

> <Synonyms>
LMGP03010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010027

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC

> <MMDid>
26807

> <Molecular_Formula>
C30H58NO10P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.379836

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   21.7504    7.5774    0.0000 C   0  0
   16.5355    6.9692    0.0000 C   0  0  1  0  0  0
   15.8187    7.3818    0.0000 C   0  0
   15.1019    6.9692    0.0000 O   0  0
   14.3852    7.3818    0.0000 C   0  0
   14.3852    8.2102    0.0000 O   0  0
   16.1211    6.2524    0.0000 O   0  0
   13.6685    6.9692    0.0000 C   0  0
   17.2524    7.3831    0.0000 C   0  0
   17.9692    6.9692    0.0000 O   0  0
   19.7438    6.9519    0.0000 O   0  0
   20.4607    6.5380    0.0000 C   0  0
   21.1775    6.9519    0.0000 C   0  0  2  0  0  0
   21.8944    6.5380    0.0000 N   0  0
   18.9892    7.2592    0.0000 P   0  0
   18.6240    6.6262    0.0000 O   0  0
   18.9892    8.0139    0.0000 O   0  0
   15.3703    5.8288    0.0000 C   0  0
   15.3703    5.0000    0.0000 O   0  0
   14.6536    6.2429    0.0000 C   0  0
   21.7504    8.3115    0.0000 O   0  0
   22.3753    7.2166    0.0000 O   0  0
   13.9315    5.8288    0.0000 C   0  0
   13.2091    6.2429    0.0000 C   0  0
   12.4867    5.8288    0.0000 C   0  0
   11.7643    6.2429    0.0000 C   0  0
   11.0420    5.8288    0.0000 C   0  0
   10.3196    6.2429    0.0000 C   0  0
    9.5972    5.8288    0.0000 C   0  0
    8.8748    6.2429    0.0000 C   0  0
    8.1524    5.8288    0.0000 C   0  0
    7.4300    6.2429    0.0000 C   0  0
    6.7076    5.8288    0.0000 C   0  0
    5.9853    6.2429    0.0000 C   0  0
   12.9462    7.3831    0.0000 C   0  0
   12.2239    6.9692    0.0000 C   0  0
   11.5015    7.3831    0.0000 C   0  0
   10.7791    6.9692    0.0000 C   0  0
   10.0567    7.3831    0.0000 C   0  0
    9.3343    6.9692    0.0000 C   0  0
    8.6119    7.3831    0.0000 C   0  0
    7.8895    6.9692    0.0000 C   0  0
    7.1672    7.3831    0.0000 C   0  0
    6.4448    6.9692    0.0000 C   0  0
    5.7224    7.3831    0.0000 C   0  0
    5.0000    6.9692    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010028

> <Synonyms>
LMGP03010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010028

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26808

> <Molecular_Formula>
C34H66NO10P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.442436

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   23.1821    7.5756    0.0000 C   0  0
   17.9709    6.9678    0.0000 C   0  0  1  0  0  0
   17.2547    7.3800    0.0000 C   0  0
   16.5383    6.9678    0.0000 O   0  0
   15.8222    7.3800    0.0000 C   0  0
   15.8222    8.2079    0.0000 O   0  0
   17.5568    6.2515    0.0000 O   0  0
   15.1060    6.9678    0.0000 C   0  0
   18.6873    7.3814    0.0000 C   0  0
   19.4036    6.9678    0.0000 O   0  0
   21.1769    6.9505    0.0000 O   0  0
   21.8932    6.5369    0.0000 C   0  0
   22.6096    6.9505    0.0000 C   0  0  2  0  0  0
   23.3259    6.5369    0.0000 N   0  0
   20.4228    7.2575    0.0000 P   0  0
   20.0579    6.6250    0.0000 O   0  0
   20.4228    8.0117    0.0000 O   0  0
   16.8066    5.8282    0.0000 C   0  0
   16.8066    5.0000    0.0000 O   0  0
   16.0903    6.2420    0.0000 C   0  0
   23.1821    8.3091    0.0000 O   0  0
   23.8065    7.2150    0.0000 O   0  0
   15.3688    5.8282    0.0000 C   0  0
   14.6469    6.2420    0.0000 C   0  0
   13.9251    5.8282    0.0000 C   0  0
   13.2032    6.2420    0.0000 C   0  0
   12.4813    5.8282    0.0000 C   0  0
   11.7595    6.2420    0.0000 C   0  0
   11.0376    5.8282    0.0000 C   0  0
   10.3157    6.2420    0.0000 C   0  0
    9.5939    5.8282    0.0000 C   0  0
    8.8720    6.2420    0.0000 C   0  0
    8.1501    5.8282    0.0000 C   0  0
    7.4283    6.2420    0.0000 C   0  0
    6.7064    5.8282    0.0000 C   0  0
    5.9845    6.2420    0.0000 C   0  0
   14.3842    7.3814    0.0000 C   0  0
   13.6624    6.9678    0.0000 C   0  0
   12.9405    7.3814    0.0000 C   0  0
   12.2186    6.9678    0.0000 C   0  0
   11.4968    7.3814    0.0000 C   0  0
   10.7749    6.9678    0.0000 C   0  0
   10.0531    7.3814    0.0000 C   0  0
    9.3312    6.9678    0.0000 C   0  0
    8.6093    7.3814    0.0000 C   0  0
    7.8875    6.9678    0.0000 C   0  0
    7.1656    7.3814    0.0000 C   0  0
    6.4437    6.9678    0.0000 C   0  0
    5.7219    7.3814    0.0000 C   0  0
    5.0000    6.9678    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010029

> <Synonyms>
LMGP03010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26809

> <Molecular_Formula>
C38H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.505036

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0  1  0  0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    6.2267    0.0000 C   0  0
    8.8242    5.8180    0.0000 C   0  0
    8.1112    6.2267    0.0000 C   0  0
    7.3983    5.8180    0.0000 C   0  0
    6.6853    6.2267    0.0000 C   0  0
    5.9724    5.8180    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    6.9435    0.0000 C   0  0
    7.8518    7.3519    0.0000 C   0  0
    7.1388    6.9435    0.0000 C   0  0
    6.4259    7.3519    0.0000 C   0  0
    5.7129    6.9435    0.0000 C   0  0
    5.0000    7.3519    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010030

> <Synonyms>
LMGP03010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010030

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26810

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0  1  0  0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010031

> <Synonyms>
LMGP03010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010031

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26811

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010032

> <Synonyms>
LMGP03010032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010032

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26812

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    5.8180    0.0000 C   0  0
   10.9630    6.2267    0.0000 C   0  0
   10.2501    5.8180    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010033

> <Synonyms>
LMGP03010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26813

> <Molecular_Formula>
C42H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.536336

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0  1  0  0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    7.3519    0.0000 C   0  0
    9.9906    6.9435    0.0000 C   0  0
    9.2777    7.3519    0.0000 C   0  0
    8.5647    6.9435    0.0000 C   0  0
    7.8518    7.3519    0.0000 C   0  0
    7.1388    6.9435    0.0000 C   0  0
    6.4259    7.3519    0.0000 C   0  0
    5.7129    6.9435    0.0000 C   0  0
    5.0000    7.3519    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010034

> <Synonyms>
LMGP03010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26814

> <Molecular_Formula>
C42H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.551986

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3970    7.4873    0.0000 C   0  0
   19.3643    6.9004    0.0000 C   0  0  1  0  0  0
   18.6726    7.2985    0.0000 C   0  0
   17.9808    6.9004    0.0000 O   0  0
   17.2892    7.2985    0.0000 C   0  0
   17.2892    8.0980    0.0000 O   0  0
   18.9644    6.2087    0.0000 O   0  0
   16.5976    6.9004    0.0000 C   0  0
   20.0561    7.2998    0.0000 C   0  0
   20.7479    6.9004    0.0000 O   0  0
   22.4605    6.8837    0.0000 O   0  0
   23.1523    6.4842    0.0000 C   0  0
   23.8441    6.8837    0.0000 C   0  0  2  0  0  0
   24.5359    6.4842    0.0000 N   0  0
   21.7323    7.1802    0.0000 P   0  0
   21.3798    6.5693    0.0000 O   0  0
   21.7323    7.9085    0.0000 O   0  0
   18.2399    5.7999    0.0000 C   0  0
   18.2399    5.0000    0.0000 O   0  0
   17.5482    6.1995    0.0000 C   0  0
   24.3970    8.1958    0.0000 O   0  0
   25.0000    7.1391    0.0000 O   0  0
   16.8513    5.7999    0.0000 C   0  0
   16.1542    6.1995    0.0000 C   0  0
   15.4571    5.7999    0.0000 C   0  0
   14.7599    6.1995    0.0000 C   0  0
   14.0628    5.7999    0.0000 C   0  0
   13.3656    6.1995    0.0000 C   0  0
   12.6685    5.7999    0.0000 C   0  0
   11.9714    6.1995    0.0000 C   0  0
   11.2742    5.7999    0.0000 C   0  0
   10.5771    6.1995    0.0000 C   0  0
    9.8800    5.7999    0.0000 C   0  0
    9.1828    6.1995    0.0000 C   0  0
    8.4857    5.7999    0.0000 C   0  0
    7.7885    6.1995    0.0000 C   0  0
    7.0914    5.7999    0.0000 C   0  0
    6.3943    6.1995    0.0000 C   0  0
    5.6971    5.7999    0.0000 C   0  0
    5.0000    6.1995    0.0000 C   0  0
   15.9005    7.2998    0.0000 C   0  0
   15.2034    6.9004    0.0000 C   0  0
   14.5062    7.2998    0.0000 C   0  0
   13.8091    6.9004    0.0000 C   0  0
   13.1120    7.2998    0.0000 C   0  0
   12.4148    6.9004    0.0000 C   0  0
   11.7177    7.2998    0.0000 C   0  0
   11.0206    6.9004    0.0000 C   0  0
   10.3234    7.2998    0.0000 C   0  0
    9.6263    6.9004    0.0000 C   0  0
    8.9291    7.2998    0.0000 C   0  0
    8.2320    6.9004    0.0000 C   0  0
    7.5349    7.2998    0.0000 C   0  0
    6.8377    6.9004    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010035

> <Synonyms>
LMGP03010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26815

> <Molecular_Formula>
C42H82NO10P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.567636

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0  1  0  0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010036

> <Synonyms>
LMGP03010036

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010036

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26816

> <Molecular_Formula>
C42H82NO10P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.567636

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   24.3833    7.5437    0.0000 C   0  0
   19.2365    6.9435    0.0000 C   0  0
   18.5291    7.3506    0.0000 C   0  0
   17.8216    6.9435    0.0000 O   0  0
   17.1143    7.3506    0.0000 C   0  0
   17.1143    8.1683    0.0000 O   0  0
   18.8276    6.2361    0.0000 O   0  0
   16.4070    6.9435    0.0000 C   0  0
   19.9440    7.3519    0.0000 C   0  0
   20.6515    6.9435    0.0000 O   0  0
   22.4029    6.9264    0.0000 O   0  0
   23.1104    6.5179    0.0000 C   0  0
   23.8179    6.9264    0.0000 C   0  0  2  0  0  0
   24.5254    6.5179    0.0000 N   0  0
   21.6582    7.2296    0.0000 P   0  0
   21.2977    6.6049    0.0000 O   0  0
   21.6582    7.9745    0.0000 O   0  0
   18.0866    5.8180    0.0000 C   0  0
   18.0866    5.0000    0.0000 O   0  0
   17.3792    6.2267    0.0000 C   0  0
   24.3833    8.2683    0.0000 O   0  0
   25.0000    7.1877    0.0000 O   0  0
   16.6666    5.8180    0.0000 C   0  0
   15.9536    6.2267    0.0000 C   0  0
   15.2407    5.8180    0.0000 C   0  0
   14.5277    6.2267    0.0000 C   0  0
   13.8148    5.8180    0.0000 C   0  0
   13.1018    6.2267    0.0000 C   0  0
   12.3889    5.8180    0.0000 C   0  0
   11.6759    6.2267    0.0000 C   0  0
   10.9630    5.8180    0.0000 C   0  0
   10.2501    6.2267    0.0000 C   0  0
    9.5371    5.8180    0.0000 C   0  0
    8.8242    6.2267    0.0000 C   0  0
    8.1112    5.8180    0.0000 C   0  0
    7.3983    6.2267    0.0000 C   0  0
    6.6853    5.8180    0.0000 C   0  0
    5.9724    6.2267    0.0000 C   0  0
    5.2594    5.8180    0.0000 C   0  0
   15.6942    7.3519    0.0000 C   0  0
   14.9812    6.9435    0.0000 C   0  0
   14.2683    7.3519    0.0000 C   0  0
   13.5553    6.9435    0.0000 C   0  0
   12.8424    7.3519    0.0000 C   0  0
   12.1295    6.9435    0.0000 C   0  0
   11.4165    7.3519    0.0000 C   0  0
   10.7036    6.9435    0.0000 C   0  0
    9.9906    7.3519    0.0000 C   0  0
    9.2777    6.9435    0.0000 C   0  0
    8.5647    7.3519    0.0000 C   0  0
    7.8518    6.9435    0.0000 C   0  0
    7.1388    7.3519    0.0000 C   0  0
    6.4259    6.9435    0.0000 C   0  0
    5.7129    7.3519    0.0000 C   0  0
    5.0000    6.9435    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  8 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010037

> <Synonyms>
LMGP03010037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26817

> <Molecular_Formula>
C43H84NO10P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.583286

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   24.3969    7.4873    0.0000 C   0  0
   19.3643    6.9004    0.0000 C   0  0  1  0  0  0
   18.6726    7.2985    0.0000 C   0  0
   17.9808    6.9004    0.0000 O   0  0
   17.2891    7.2985    0.0000 C   0  0
   17.2891    8.0981    0.0000 O   0  0
   18.9644    6.2087    0.0000 O   0  0
   16.5976    6.9004    0.0000 C   0  0
   20.0561    7.2998    0.0000 C   0  0
   20.7479    6.9004    0.0000 O   0  0
   22.4605    6.8837    0.0000 O   0  0
   23.1524    6.4843    0.0000 C   0  0
   23.8441    6.8837    0.0000 C   0  0  2  0  0  0
   24.5359    6.4843    0.0000 N   0  0
   21.7323    7.1802    0.0000 P   0  0
   21.3798    6.5694    0.0000 O   0  0
   21.7323    7.9086    0.0000 O   0  0
   18.2400    5.8000    0.0000 C   0  0
   18.2400    5.0000    0.0000 O   0  0
   17.5482    6.1995    0.0000 C   0  0
   24.3969    8.1959    0.0000 O   0  0
   25.0000    7.1392    0.0000 O   0  0
   16.8513    5.8000    0.0000 C   0  0
   16.1543    6.1995    0.0000 C   0  0
   15.4571    5.8000    0.0000 C   0  0
   14.7600    5.8000    0.0000 C   0  0
   14.0628    6.1995    0.0000 C   0  0
   13.3656    5.8000    0.0000 C   0  0
   12.6686    5.8000    0.0000 C   0  0
   11.9714    6.1995    0.0000 C   0  0
   11.2743    5.8000    0.0000 C   0  0
   10.5772    5.8000    0.0000 C   0  0
    9.8800    6.1995    0.0000 C   0  0
    9.1829    5.8000    0.0000 C   0  0
    8.4858    5.8000    0.0000 C   0  0
    7.7886    6.1995    0.0000 C   0  0
    7.0916    5.8000    0.0000 C   0  0
    6.3943    6.1995    0.0000 C   0  0
    5.6973    5.8000    0.0000 C   0  0
    5.0000    6.1995    0.0000 C   0  0
   15.9005    7.2998    0.0000 C   0  0
   15.2034    6.9004    0.0000 C   0  0
   14.5063    7.2998    0.0000 C   0  0
   13.8091    6.9004    0.0000 C   0  0
   13.1121    7.2998    0.0000 C   0  0
   12.4149    6.9004    0.0000 C   0  0
   11.7178    7.2998    0.0000 C   0  0
   11.0206    6.9004    0.0000 C   0  0
   10.3235    7.2998    0.0000 C   0  0
    9.6263    6.9004    0.0000 C   0  0
    8.9292    7.2998    0.0000 C   0  0
    8.2321    6.9004    0.0000 C   0  0
    7.5349    7.2998    0.0000 C   0  0
    6.8378    6.9004    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010038

> <Synonyms>
LMGP03010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26818

> <Molecular_Formula>
C42H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.505036

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   24.3969    7.4873    0.0000 C   0  0
   19.3643    6.9004    0.0000 C   0  0  1  0  0  0
   18.6726    7.2985    0.0000 C   0  0
   17.9808    6.9004    0.0000 O   0  0
   17.2891    7.2985    0.0000 C   0  0
   17.2891    8.0981    0.0000 O   0  0
   18.9644    6.2087    0.0000 O   0  0
   16.5976    6.9004    0.0000 C   0  0
   20.0561    7.2998    0.0000 C   0  0
   20.7479    6.9004    0.0000 O   0  0
   22.4605    6.8837    0.0000 O   0  0
   23.1523    6.4843    0.0000 C   0  0
   23.8441    6.8837    0.0000 C   0  0  2  0  0  0
   24.5359    6.4843    0.0000 N   0  0
   21.7323    7.1802    0.0000 P   0  0
   21.3798    6.5694    0.0000 O   0  0
   21.7323    7.9086    0.0000 O   0  0
   18.2400    5.8000    0.0000 C   0  0
   18.2400    5.0000    0.0000 O   0  0
   17.5482    6.1995    0.0000 C   0  0
   24.3969    8.1959    0.0000 O   0  0
   25.0000    7.1392    0.0000 O   0  0
   16.8513    5.8000    0.0000 C   0  0
   16.1543    6.1995    0.0000 C   0  0
   15.4571    5.8000    0.0000 C   0  0
   14.7600    5.8000    0.0000 C   0  0
   14.0628    6.1995    0.0000 C   0  0
   13.3656    5.8000    0.0000 C   0  0
   12.6686    5.8000    0.0000 C   0  0
   11.9714    6.1995    0.0000 C   0  0
   11.2743    5.8000    0.0000 C   0  0
   10.5772    5.8000    0.0000 C   0  0
    9.8800    6.1995    0.0000 C   0  0
    9.1829    5.8000    0.0000 C   0  0
    8.4858    5.8000    0.0000 C   0  0
    7.7886    6.1995    0.0000 C   0  0
    7.0916    5.8000    0.0000 C   0  0
    6.3943    6.1995    0.0000 C   0  0
    5.6973    5.8000    0.0000 C   0  0
    5.0000    6.1995    0.0000 C   0  0
   15.9005    7.2998    0.0000 C   0  0
   15.2034    6.9004    0.0000 C   0  0
   14.5063    7.2998    0.0000 C   0  0
   13.8091    6.9004    0.0000 C   0  0
   13.1121    7.2998    0.0000 C   0  0
   12.4149    6.9004    0.0000 C   0  0
   11.7178    7.2998    0.0000 C   0  0
   11.0206    6.9004    0.0000 C   0  0
   10.3235    7.2998    0.0000 C   0  0
    9.6263    6.9004    0.0000 C   0  0
    8.9292    7.2998    0.0000 C   0  0
    8.2321    6.9004    0.0000 C   0  0
    7.5349    7.2998    0.0000 C   0  0
    6.8379    6.9004    0.0000 C   0  0
    6.1406    7.2998    0.0000 C   0  0
    5.4436    6.9004    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010039

> <Synonyms>
LMGP03010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26819

> <Molecular_Formula>
C44H78NO10P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.536336

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
   24.3833    8.6659    0.0000 C   0  0
   19.2366    8.0657    0.0000 C   0  0  1  0  0  0
   18.5292    8.4728    0.0000 C   0  0
   17.8217    8.0657    0.0000 O   0  0
   17.1143    8.4728    0.0000 C   0  0
   17.1143    9.2906    0.0000 O   0  0
   18.8276    7.3583    0.0000 O   0  0
   16.4071    8.0657    0.0000 C   0  0
   19.9441    8.4741    0.0000 C   0  0
   20.6516    8.0657    0.0000 O   0  0
   22.4030    8.0487    0.0000 O   0  0
   23.1105    7.6401    0.0000 C   0  0
   23.8180    8.0487    0.0000 C   0  0  2  0  0  0
   24.5255    7.6401    0.0000 N   0  0
   21.6582    8.3518    0.0000 P   0  0
   21.2977    7.7272    0.0000 O   0  0
   21.6582    9.0968    0.0000 O   0  0
   18.0867    6.9402    0.0000 C   0  0
   18.0867    6.1222    0.0000 O   0  0
   17.3792    7.3489    0.0000 C   0  0
   24.3833    9.3906    0.0000 O   0  0
   25.0000    8.3099    0.0000 O   0  0
   16.6665    6.9402    0.0000 C   0  0
   15.9537    7.3489    0.0000 C   0  0
   15.2407    6.9402    0.0000 C   0  0
   14.5277    7.3489    0.0000 C   0  0
   13.8148    6.9402    0.0000 C   0  0
   13.1018    7.3489    0.0000 C   0  0
   12.3889    6.9402    0.0000 C   0  0
   11.6760    6.9402    0.0000 C   0  0
   10.9630    7.3489    0.0000 C   0  0
   10.2500    6.9402    0.0000 C   0  0
    9.5371    7.3489    0.0000 C   0  0
    8.8242    6.9402    0.0000 C   0  0
    8.1112    7.3489    0.0000 C   0  0
    7.3982    6.9402    0.0000 C   0  0
    6.6853    7.3489    0.0000 C   0  0
    5.9723    6.9402    0.0000 C   0  0
   15.6941    8.4741    0.0000 C   0  0
   14.9813    8.0657    0.0000 C   0  0
   14.2683    8.4741    0.0000 C   0  0
   13.5553    8.0657    0.0000 C   0  0
   12.8425    8.4741    0.0000 C   0  0
   12.1294    8.0657    0.0000 C   0  0
   11.4165    8.4741    0.0000 C   0  0
   10.7036    8.0657    0.0000 C   0  0
    9.9906    8.4741    0.0000 C   0  0
    9.2776    8.0657    0.0000 C   0  0
    8.5646    8.4741    0.0000 C   0  0
    7.8518    8.0657    0.0000 C   0  0
    7.1388    8.4741    0.0000 C   0  0
    6.4258    8.0657    0.0000 C   0  0
    5.7129    8.4741    0.0000 C   0  0
    5.0000    8.0657    0.0000 C   0  0
   23.9241    7.0471    0.0000 C   0  0
   23.9416    6.4173    0.0000 C   0  0
   23.4692    6.0848    0.0000 C   0  0
   23.4692    5.4200    0.0000 C   0  0
   22.7419    5.0000    0.0000 C   0  0
   22.0146    5.4200    0.0000 C   0  0
   21.2873    5.0000    0.0000 C   0  0
   20.5599    5.4200    0.0000 C   0  0
   19.8326    5.0000    0.0000 C   0  0
   19.1053    5.4200    0.0000 C   0  0
   18.3780    5.0000    0.0000 C   0  0
   17.6507    5.4200    0.0000 C   0  0
   16.9234    5.0000    0.0000 C   0  0
   16.1961    5.4200    0.0000 C   0  0
   15.4689    5.0000    0.0000 C   0  0
   14.7911    5.4024    0.0000 C   0  0
   23.4692    7.2570    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 14 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 69 70  1  0
 55 71  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010041

> <Synonyms>
LMGP03010041

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010041

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26820

> <Molecular_Formula>
C58H110NO11P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.781651

$$$$

  SciTegic01210910592D

 74 73  0  0  0  0            999 V2000
   24.3833    8.7428    0.0000 C   0  0
   19.2366    8.1426    0.0000 C   0  0  1  0  0  0
   18.5292    8.5497    0.0000 C   0  0
   17.8217    8.1426    0.0000 O   0  0
   17.1143    8.5497    0.0000 C   0  0
   17.1143    9.3674    0.0000 O   0  0
   18.8276    7.4352    0.0000 O   0  0
   16.4071    8.1426    0.0000 C   0  0
   19.9441    8.5510    0.0000 C   0  0
   20.6516    8.1426    0.0000 O   0  0
   22.4030    8.1256    0.0000 O   0  0
   23.1105    7.7170    0.0000 C   0  0
   23.8180    8.1256    0.0000 C   0  0  2  0  0  0
   24.5255    7.7170    0.0000 N   0  0
   21.6582    8.4287    0.0000 P   0  0
   21.2977    7.8041    0.0000 O   0  0
   21.6582    9.1736    0.0000 O   0  0
   18.0867    7.0171    0.0000 C   0  0
   18.0867    6.1991    0.0000 O   0  0
   17.3792    7.4258    0.0000 C   0  0
   24.3833    9.4674    0.0000 O   0  0
   25.0000    8.3868    0.0000 O   0  0
   16.6665    7.0171    0.0000 C   0  0
   15.9537    7.4258    0.0000 C   0  0
   15.2407    7.0171    0.0000 C   0  0
   14.5277    7.4258    0.0000 C   0  0
   13.8148    7.0171    0.0000 C   0  0
   13.1018    7.4258    0.0000 C   0  0
   12.3889    7.0171    0.0000 C   0  0
   11.6760    7.0171    0.0000 C   0  0
   10.9630    7.4258    0.0000 C   0  0
   10.2500    7.0171    0.0000 C   0  0
    9.5371    7.4258    0.0000 C   0  0
    8.8242    7.0171    0.0000 C   0  0
    8.1112    7.4258    0.0000 C   0  0
    7.3982    7.0171    0.0000 C   0  0
    6.6854    7.4258    0.0000 C   0  0
    5.9723    7.0171    0.0000 C   0  0
   15.6941    8.5510    0.0000 C   0  0
   14.9813    8.1426    0.0000 C   0  0
   14.2683    8.5510    0.0000 C   0  0
   13.5553    8.1426    0.0000 C   0  0
   12.8425    8.5510    0.0000 C   0  0
   12.1294    8.1426    0.0000 C   0  0
   11.4165    8.5510    0.0000 C   0  0
   10.7036    8.5510    0.0000 C   0  0
    9.9906    8.1426    0.0000 C   0  0
    9.2776    8.5510    0.0000 C   0  0
    8.5647    8.1426    0.0000 C   0  0
    7.8518    8.5510    0.0000 C   0  0
    7.1388    8.1426    0.0000 C   0  0
    6.4258    8.5510    0.0000 C   0  0
    5.7129    8.1426    0.0000 C   0  0
    5.0000    8.5510    0.0000 C   0  0
   24.0206    7.0857    0.0000 C   0  0
   24.0382    6.4559    0.0000 C   0  0
   23.5657    6.1235    0.0000 C   0  0
   23.5657    5.4586    0.0000 C   0  0
   22.8384    5.0386    0.0000 C   0  0
   22.1112    5.4586    0.0000 C   0  0
   21.3839    5.0386    0.0000 C   0  0
   20.6566    5.4586    0.0000 C   0  0
   19.9292    5.0386    0.0000 C   0  0
   19.2019    5.4586    0.0000 C   0  0
   18.4746    5.0386    0.0000 C   0  0
   17.7473    5.4586    0.0000 C   0  0
   17.0200    5.0386    0.0000 C   0  0
   16.2927    5.4586    0.0000 C   0  0
   15.5654    5.0386    0.0000 C   0  0
   14.8876    5.4411    0.0000 C   0  0
   23.5657    7.2957    0.0000 O   0  0
   14.1236    5.0000    0.0000 C   0  0
   13.3596    5.4411    0.0000 C   0  0
   12.5957    5.0000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 69 70  1  0
 55 71  2  0
 14 55  1  0
 72 70  1  0
 73 72  1  0
 74 73  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03010042

> <Synonyms>
LMGP03010042

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03010042

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)C(=O)O

> <MMDid>
26821

> <Molecular_Formula>
C61H114NO11P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1067.812951

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   23.1615    6.7442    0.0000 C   0  0
   17.9599    6.1375    0.0000 C   0  0
   17.2449    6.5491    0.0000 C   0  0
   16.5298    6.1375    0.0000 O   0  0
   17.5466    5.4225    0.0000 O   0  0
   18.6748    6.5504    0.0000 C   0  0
   19.3899    6.1375    0.0000 O   0  0
   21.1600    6.1203    0.0000 O   0  0
   21.8749    5.7074    0.0000 C   0  0
   22.5900    6.1203    0.0000 C   0  0  2  0  0  0
   23.3051    5.7074    0.0000 N   0  0
   20.4073    6.4268    0.0000 P   0  0
   20.0430    5.7954    0.0000 O   0  0
   20.4073    7.1796    0.0000 O   0  0
   16.7977    5.0000    0.0000 C   0  0
   23.1615    7.4764    0.0000 O   0  0
   23.7848    6.3843    0.0000 O   0  0
   16.0771    5.4225    0.0000 C   0  0
   15.3565    5.0000    0.0000 C   0  0
   14.6359    5.4225    0.0000 C   0  0
   13.9153    5.0000    0.0000 C   0  0
   13.1947    5.4225    0.0000 C   0  0
   12.4741    5.0000    0.0000 C   0  0
   11.7535    5.4225    0.0000 C   0  0
   11.0329    5.0000    0.0000 C   0  0
   10.3123    5.4225    0.0000 C   0  0
    9.5918    5.0000    0.0000 C   0  0
    8.8712    5.4225    0.0000 C   0  0
    8.1506    5.0000    0.0000 C   0  0
    7.4300    5.4225    0.0000 C   0  0
    6.7094    5.0000    0.0000 C   0  0
    5.9888    5.4225    0.0000 C   0  0
   15.8088    6.5491    0.0000 C   0  0
   15.0883    6.1375    0.0000 C   0  0
   14.3677    6.5491    0.0000 C   0  0
   13.6471    6.1375    0.0000 C   0  0
   12.9265    6.5491    0.0000 C   0  0
   12.2059    6.1375    0.0000 C   0  0
   11.4853    6.5491    0.0000 C   0  0
   10.7647    6.1375    0.0000 C   0  0
   10.0441    6.5491    0.0000 C   0  0
    9.3235    6.1375    0.0000 C   0  0
    8.6030    6.5491    0.0000 C   0  0
    7.8824    6.1375    0.0000 C   0  0
    7.1618    6.5491    0.0000 C   0  0
    6.4412    6.1375    0.0000 C   0  0
    5.7206    6.5491    0.0000 C   0  0
    5.0000    6.1375    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  6  2  1  0
  7  6  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12  8  1  0
 12 13  1  0
 12 14  2  0
 15  5  1  0
 12  7  1  0
 10  1  1  1
  1 16  2  0
  1 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03040001

> <Synonyms>
LMGP03040001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03040001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@H](N)C(=O)O)OCCCCCCCCCCCCCCCC

> <MMDid>
26822

> <Molecular_Formula>
C38H78NO8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.546506

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   24.3833    6.3076    0.0000 C   0  0
   19.2366    5.7074    0.0000 C   0  0  1  0  0  0
   18.5293    6.1145    0.0000 C   0  0
   17.8218    5.7074    0.0000 O   0  0
   17.1145    6.1145    0.0000 C   0  0
   17.1145    6.9321    0.0000 O   0  0
   18.8277    5.0000    0.0000 O   0  0
   16.4072    5.7074    0.0000 C   0  0
   19.9441    6.1158    0.0000 C   0  0
   20.6516    5.7074    0.0000 O   0  0
   22.4029    5.6904    0.0000 O   0  0
   23.1104    5.2818    0.0000 C   0  0
   23.8179    5.6904    0.0000 C   0  0  2  0  0  0
   24.5254    5.2818    0.0000 N   0  0
   21.6582    5.9936    0.0000 P   0  0
   21.2978    5.3689    0.0000 O   0  0
   21.6582    6.7383    0.0000 O   0  0
   24.3833    7.0321    0.0000 O   0  0
   25.0000    5.9516    0.0000 O   0  0
   15.6942    6.1158    0.0000 C   0  0
   14.9813    5.7074    0.0000 C   0  0
   14.2683    6.1158    0.0000 C   0  0
   13.5554    5.7074    0.0000 C   0  0
   12.8424    6.1158    0.0000 C   0  0
   12.1295    5.7074    0.0000 C   0  0
   11.4165    6.1158    0.0000 C   0  0
   10.7036    6.1158    0.0000 C   0  0
    9.9906    5.7074    0.0000 C   0  0
    9.2777    6.1158    0.0000 C   0  0
    8.5647    5.7074    0.0000 C   0  0
    7.8518    6.1158    0.0000 C   0  0
    7.1388    5.7074    0.0000 C   0  0
    6.4259    6.1158    0.0000 C   0  0
    5.7129    5.7074    0.0000 C   0  0
    5.0000    6.1158    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050001

> <Synonyms>
LMGP03050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050001

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26823

> <Molecular_Formula>
C24H46NO9P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.291021

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   23.2742    6.3306    0.0000 C   0  0
   18.0367    5.7199    0.0000 C   0  0  1  0  0  0
   17.3169    6.1341    0.0000 C   0  0
   16.5969    5.7199    0.0000 O   0  0
   15.8772    6.1341    0.0000 C   0  0
   15.8772    6.9662    0.0000 O   0  0
   17.6206    5.0000    0.0000 O   0  0
   15.1574    5.7199    0.0000 C   0  0
   18.7567    6.1354    0.0000 C   0  0
   19.4767    5.7199    0.0000 O   0  0
   21.2589    5.7026    0.0000 O   0  0
   21.9788    5.2868    0.0000 C   0  0
   22.6988    5.7026    0.0000 C   0  0  2  0  0  0
   23.4188    5.2868    0.0000 N   0  0
   20.5011    6.0111    0.0000 P   0  0
   20.1343    5.3754    0.0000 O   0  0
   20.5011    6.7690    0.0000 O   0  0
   23.2742    7.0680    0.0000 O   0  0
   23.9018    5.9684    0.0000 O   0  0
   14.4319    6.1354    0.0000 C   0  0
   13.7063    5.7199    0.0000 C   0  0
   12.9808    6.1354    0.0000 C   0  0
   12.2553    5.7199    0.0000 C   0  0
   11.5297    6.1354    0.0000 C   0  0
   10.8042    5.7199    0.0000 C   0  0
   10.0787    6.1354    0.0000 C   0  0
    9.3532    5.7199    0.0000 C   0  0
    8.6276    6.1354    0.0000 C   0  0
    7.9021    5.7199    0.0000 C   0  0
    7.1766    6.1354    0.0000 C   0  0
    6.4511    5.7199    0.0000 C   0  0
    5.7255    6.1354    0.0000 C   0  0
    5.0000    5.7199    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050002

> <Synonyms>
LMGP03050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26824

> <Molecular_Formula>
C22H44NO9P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.275371

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   24.3833    6.3076    0.0000 C   0  0
   19.2366    5.7074    0.0000 C   0  0
   18.5293    6.1145    0.0000 C   0  0
   17.8218    5.7074    0.0000 O   0  0
   17.1145    6.1145    0.0000 C   0  0
   17.1145    6.9321    0.0000 O   0  0
   18.8277    5.0000    0.0000 O   0  0
   16.4072    5.7074    0.0000 C   0  0
   19.9441    6.1158    0.0000 C   0  0
   20.6516    5.7074    0.0000 O   0  0
   22.4029    5.6904    0.0000 O   0  0
   23.1104    5.2818    0.0000 C   0  0
   23.8179    5.6904    0.0000 C   0  0  2  0  0  0
   24.5254    5.2818    0.0000 N   0  0
   21.6582    5.9936    0.0000 P   0  0
   21.2978    5.3689    0.0000 O   0  0
   21.6582    6.7383    0.0000 O   0  0
   24.3833    7.0321    0.0000 O   0  0
   25.0000    5.9516    0.0000 O   0  0
   15.6942    6.1158    0.0000 C   0  0
   14.9813    5.7074    0.0000 C   0  0
   14.2683    6.1158    0.0000 C   0  0
   13.5554    5.7074    0.0000 C   0  0
   12.8424    6.1158    0.0000 C   0  0
   12.1295    5.7074    0.0000 C   0  0
   11.4165    6.1158    0.0000 C   0  0
   10.7036    5.7074    0.0000 C   0  0
    9.9906    6.1158    0.0000 C   0  0
    9.2777    5.7074    0.0000 C   0  0
    8.5647    6.1158    0.0000 C   0  0
    7.8518    5.7074    0.0000 C   0  0
    7.1388    6.1158    0.0000 C   0  0
    6.4259    5.7074    0.0000 C   0  0
    5.7129    6.1158    0.0000 C   0  0
    5.0000    5.7074    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050003

> <Synonyms>
LMGP03050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050003

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26825

> <Molecular_Formula>
C24H48NO9P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.306671

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   24.3833    6.3076    0.0000 C   0  0
   19.2366    5.7074    0.0000 C   0  0
   18.5293    6.1145    0.0000 C   0  0
   17.8218    5.7074    0.0000 O   0  0
   17.1145    6.1145    0.0000 C   0  0
   17.1145    6.9321    0.0000 O   0  0
   18.8277    5.0000    0.0000 O   0  0
   16.4072    5.7074    0.0000 C   0  0
   19.9441    6.1158    0.0000 C   0  0
   20.6516    5.7074    0.0000 O   0  0
   22.4029    5.6904    0.0000 O   0  0
   23.1104    5.2818    0.0000 C   0  0
   23.8179    5.6904    0.0000 C   0  0  2  0  0  0
   24.5254    5.2818    0.0000 N   0  0
   21.6582    5.9936    0.0000 P   0  0
   21.2978    5.3689    0.0000 O   0  0
   21.6582    6.7383    0.0000 O   0  0
   24.3833    7.0321    0.0000 O   0  0
   25.0000    5.9516    0.0000 O   0  0
   15.6942    6.1158    0.0000 C   0  0
   14.9813    5.7074    0.0000 C   0  0
   14.2683    6.1158    0.0000 C   0  0
   13.5554    5.7074    0.0000 C   0  0
   12.8424    6.1158    0.0000 C   0  0
   12.1295    5.7074    0.0000 C   0  0
   11.4165    6.1158    0.0000 C   0  0
   10.7036    6.1158    0.0000 C   0  0
    9.9906    5.7074    0.0000 C   0  0
    9.2777    6.1158    0.0000 C   0  0
    8.5647    5.7074    0.0000 C   0  0
    7.8518    6.1158    0.0000 C   0  0
    7.1388    5.7074    0.0000 C   0  0
    6.4259    6.1158    0.0000 C   0  0
    5.7129    5.7074    0.0000 C   0  0
    5.0000    6.1158    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  0
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050004

> <Synonyms>
LMGP03050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050004

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26826

> <Molecular_Formula>
C24H46NO9P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.291021

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   21.1191    6.3323    0.0000 C   0  0
   15.8746    5.7208    0.0000 C   0  0  1  0  0  0
   15.1538    6.1356    0.0000 C   0  0
   14.4328    5.7208    0.0000 O   0  0
   13.7121    6.1356    0.0000 C   0  0
   13.7121    6.9687    0.0000 O   0  0
   15.4579    5.0000    0.0000 O   0  0
   12.9913    5.7208    0.0000 C   0  0
   16.5955    6.1369    0.0000 C   0  0
   17.3164    5.7208    0.0000 O   0  0
   19.1010    5.7035    0.0000 O   0  0
   19.8219    5.2871    0.0000 C   0  0
   20.5429    5.7035    0.0000 C   0  0  2  0  0  0
   21.2638    5.2871    0.0000 N   0  0
   18.3422    6.0124    0.0000 P   0  0
   17.9749    5.3757    0.0000 O   0  0
   18.3422    6.7713    0.0000 O   0  0
   21.1191    7.0706    0.0000 O   0  0
   21.7474    5.9696    0.0000 O   0  0
   12.2648    6.1369    0.0000 C   0  0
   11.5384    5.7208    0.0000 C   0  0
   10.8120    6.1369    0.0000 C   0  0
   10.0854    5.7208    0.0000 C   0  0
    9.3589    6.1369    0.0000 C   0  0
    8.6324    5.7208    0.0000 C   0  0
    7.9059    6.1369    0.0000 C   0  0
    7.1794    5.7208    0.0000 C   0  0
    6.4529    6.1369    0.0000 C   0  0
    5.7265    5.7208    0.0000 C   0  0
    5.0000    6.1369    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050005

> <Synonyms>
LMGP03050005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050005

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26827

> <Molecular_Formula>
C19H38NO9P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.228421

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
   24.3833    6.3075    0.0000 C   0  0
   19.2366    5.7074    0.0000 C   0  0  1  0  0  0
   18.5294    6.1144    0.0000 C   0  0
   17.8218    5.7074    0.0000 O   0  0
   17.1145    6.1144    0.0000 C   0  0
   17.1145    6.9320    0.0000 O   0  0
   18.8277    5.0000    0.0000 O   0  0
   16.4071    5.7074    0.0000 C   0  0
   19.9441    6.1157    0.0000 C   0  0
   20.6516    5.7074    0.0000 O   0  0
   22.4029    5.6904    0.0000 O   0  0
   23.1104    5.2817    0.0000 C   0  0
   23.8179    5.6904    0.0000 C   0  0  2  0  0  0
   24.5253    5.2817    0.0000 N   0  0
   21.6582    5.9935    0.0000 P   0  0
   21.2979    5.3687    0.0000 O   0  0
   21.6582    6.7382    0.0000 O   0  0
   24.3833    7.0320    0.0000 O   0  0
   25.0000    5.9516    0.0000 O   0  0
   15.6942    6.1157    0.0000 C   0  0
   14.9812    5.7074    0.0000 C   0  0
   14.2684    6.1157    0.0000 C   0  0
   13.5554    5.7074    0.0000 C   0  0
   12.8424    6.1157    0.0000 C   0  0
   12.1294    5.7074    0.0000 C   0  0
   11.4165    6.1157    0.0000 C   0  0
   10.7036    5.7074    0.0000 C   0  0
    9.9906    6.1157    0.0000 C   0  0
    9.2777    5.7074    0.0000 C   0  0
    8.5647    6.1157    0.0000 C   0  0
    7.8517    5.7074    0.0000 C   0  0
    7.1388    6.1157    0.0000 C   0  0
    6.4259    5.7074    0.0000 C   0  0
    5.7129    6.1157    0.0000 C   0  0
    5.0000    5.7074    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050006

> <Synonyms>
LMGP03050006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26828

> <Molecular_Formula>
C24H48NO9P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.306671

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   24.4244    6.2204    0.0000 C   0  0
   19.6202    5.6603    0.0000 C   0  0  1  0  0  0
   18.9600    6.0403    0.0000 C   0  0
   18.2995    5.6603    0.0000 O   0  0
   17.6392    6.0403    0.0000 C   0  0
   17.6392    6.8035    0.0000 O   0  0
   19.2385    5.0000    0.0000 O   0  0
   16.9790    5.6603    0.0000 C   0  0
   20.2806    6.0415    0.0000 C   0  0
   20.9410    5.6603    0.0000 O   0  0
   22.5758    5.6444    0.0000 O   0  0
   23.2362    5.2630    0.0000 C   0  0
   23.8965    5.6444    0.0000 C   0  0  2  0  0  0
   24.5569    5.2630    0.0000 N   0  0
   21.8807    5.9274    0.0000 P   0  0
   21.5442    5.3442    0.0000 O   0  0
   21.8807    6.6226    0.0000 O   0  0
   24.4244    6.8967    0.0000 O   0  0
   25.0000    5.8882    0.0000 O   0  0
   16.3135    6.0415    0.0000 C   0  0
   15.6480    5.6603    0.0000 C   0  0
   14.9825    6.0415    0.0000 C   0  0
   14.3170    6.0415    0.0000 C   0  0
   13.6515    5.6603    0.0000 C   0  0
   12.9860    6.0415    0.0000 C   0  0
   12.3205    6.0415    0.0000 C   0  0
   11.6550    5.6603    0.0000 C   0  0
   10.9895    6.0415    0.0000 C   0  0
   10.3241    6.0415    0.0000 C   0  0
    9.6585    5.6603    0.0000 C   0  0
    8.9930    6.0415    0.0000 C   0  0
    8.3275    6.0415    0.0000 C   0  0
    7.6620    5.6603    0.0000 C   0  0
    6.9965    6.0415    0.0000 C   0  0
    6.3310    5.6603    0.0000 C   0  0
    5.6655    6.0415    0.0000 C   0  0
    5.0000    5.6603    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 15 10  1  0
 13  1  1  1
  1 18  2  0
  1 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP03050007

> <Synonyms>
LMGP03050007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP03050007

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
26829

> <Molecular_Formula>
C26H44NO9P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.275371

$$$$

  SciTegic01210910592D

 43 41  0  0  0  0            999 V2000
   15.0409    6.9593    0.0000 C   0  0  1  0  0  0
   14.3276    7.3698    0.0000 C   0  0
   13.6144    6.9593    0.0000 O   0  0
   12.9013    7.3698    0.0000 C   0  0
   12.9013    8.1941    0.0000 O   0  0
   14.6285    6.2461    0.0000 O   0  0
   12.1882    6.9593    0.0000 C   0  0
   15.7542    7.3711    0.0000 C   0  0
   16.4674    6.9593    0.0000 O   0  0
   18.2330    6.9421    0.0000 O   0  0
   18.9462    6.5303    0.0000 C   0  0
   19.6595    6.9421    0.0000 C   0  0
   20.3729    6.5303    0.0000 C   0  0
   17.4823    7.2478    0.0000 P   0  0
   17.1190    6.6180    0.0000 O   0  5
   17.4823    7.9988    0.0000 O   0  0
   13.8816    5.8247    0.0000 C   0  0
   13.8816    5.0000    0.0000 O   0  0
   13.1684    6.2367    0.0000 C   0  0
   21.0862    6.9419    0.0000 O   0  0
   12.4494    5.7743    0.0000 C   0  0
   11.7306    6.1863    0.0000 C   0  0
   11.0118    5.7743    0.0000 C   0  0
   10.2930    6.1863    0.0000 C   0  0
    9.5743    5.7743    0.0000 C   0  0
    8.8555    6.1863    0.0000 C   0  0
    8.1367    5.7743    0.0000 C   0  0
    7.4179    6.1863    0.0000 C   0  0
    6.6991    5.7743    0.0000 C   0  0
    5.9804    6.1863    0.0000 C   0  0
    5.2617    5.7743    0.0000 C   0  0
   11.4691    7.3207    0.0000 C   0  0
   10.7503    6.9089    0.0000 C   0  0
   10.0316    7.3207    0.0000 C   0  0
    9.3127    6.9089    0.0000 C   0  0
    8.5940    7.3207    0.0000 C   0  0
    7.8752    6.9089    0.0000 C   0  0
    7.1564    7.3207    0.0000 C   0  0
    6.4376    6.9089    0.0000 C   0  0
    5.7188    7.3207    0.0000 C   0  0
    5.0000    6.9089    0.0000 C   0  0
   19.6595    7.6376    0.0000 O   0  0
   16.9440    5.2587    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 12 42  1  0
M  CHG  2  15  -1  43   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010001

> <Synonyms>
LMGP04010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010001

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(O)CO

> <MMDid>
26830

> <Molecular_Formula>
C31H64NO10P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.426786

$$$$

  SciTegic01210910592D

 52 50  0  0  0  0            999 V2000
   18.3828    6.9576    0.0000 C   0  0  1  0  0  0
   17.6703    7.3676    0.0000 C   0  0
   16.9575    6.9576    0.0000 O   0  0
   16.2450    7.3676    0.0000 C   0  0
   16.2450    8.1913    0.0000 O   0  0
   17.9709    6.2449    0.0000 O   0  0
   15.5327    6.9576    0.0000 C   0  0
   14.8200    7.3676    0.0000 C   0  0
   14.1074    6.9576    0.0000 C   0  0
   13.3950    7.3676    0.0000 C   0  0
   12.6824    6.9576    0.0000 C   0  0
   11.9699    7.3676    0.0000 C   0  0
   11.2573    6.9576    0.0000 C   0  0
   10.5447    7.3676    0.0000 C   0  0
    9.8322    6.9576    0.0000 C   0  0
    9.1196    7.3676    0.0000 C   0  0
    8.4072    6.9576    0.0000 C   0  0
    7.6946    7.3689    0.0000 C   0  0
    6.9818    6.9576    0.0000 C   0  0
    6.2693    7.3689    0.0000 C   0  0
    5.5566    6.9576    0.0000 C   0  0
   19.0955    7.3689    0.0000 C   0  0
   19.8081    6.9576    0.0000 O   0  0
   21.8734    6.9513    0.0000 O   0  0
   22.5860    6.5399    0.0000 C   0  0
   23.2988    6.9513    0.0000 C   0  0
   24.0113    6.5399    0.0000 C   0  0
   21.1233    7.2568    0.0000 P   0  0
   20.7603    6.6276    0.0000 O   0  5
   21.1233    8.0071    0.0000 O   0  0
   17.2246    5.8237    0.0000 C   0  0
   17.2246    5.0000    0.0000 O   0  0
   16.5121    6.2354    0.0000 C   0  0
   15.7995    5.8237    0.0000 C   0  0
   15.0869    6.2354    0.0000 C   0  0
   14.3744    5.8237    0.0000 C   0  0
   13.6617    6.2354    0.0000 C   0  0
   12.9491    5.8237    0.0000 C   0  0
   12.2366    6.2354    0.0000 C   0  0
   11.5242    5.8237    0.0000 C   0  0
   10.7012    5.8237    0.0000 C   0  0
    9.9886    6.2352    0.0000 C   0  0
    9.2759    5.8237    0.0000 C   0  0
    8.5633    6.2352    0.0000 C   0  0
    7.8506    5.8237    0.0000 C   0  0
    7.1379    6.2352    0.0000 C   0  0
    6.4253    5.8237    0.0000 C   0  0
    5.7125    6.2352    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   24.7037    6.9422    0.0000 O   0  0
   23.2988    7.5354    0.0000 O   0  0
   20.0309    5.5657    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 24  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 31  6  1  0
 27 50  1  0
 23 28  1  0
  1  6  1  6
 26 51  1  0
M  CHG  2  29  -1  52   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010002

> <Synonyms>
LMGP04010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010002

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26831

> <Molecular_Formula>
C40H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.551986

$$$$

  SciTegic01210910592D

 61 59  0  0  0  0            999 V2000
   19.7339    7.0334    0.0000 C   0  0  1  0  0  0
   19.1861    7.3487    0.0000 C   0  0
   18.6383    7.0334    0.0000 O   0  0
   19.4173    6.4856    0.0000 O   0  0
   20.2818    7.3497    0.0000 C   0  0
   20.9041    6.9705    0.0000 O   0  0
   22.2231    6.9520    0.0000 O   0  0
   21.6464    7.1867    0.0000 P   0  0
   21.6464    7.7635    0.0000 O   0  0
   18.6859    6.1244    0.0000 C   0  0
   18.6859    5.4912    0.0000 O   0  0
   18.1382    6.4397    0.0000 C   0  0
   17.5903    6.1244    0.0000 C   0  0
   17.0424    6.4407    0.0000 C   0  0
   16.4098    6.4407    0.0000 C   0  0
   18.1489    7.3361    0.0000 C   0  0
   18.1489    7.9694    0.0000 O   0  0
   21.2359    6.4758    0.0000 O   0  5
   15.9147    6.1548    0.0000 C   0  0
   15.4109    6.4457    0.0000 C   0  0
   14.7783    6.4457    0.0000 C   0  0
   14.2304    6.1294    0.0000 C   0  0
   13.6826    6.4457    0.0000 C   0  0
   13.0500    6.4457    0.0000 C   0  0
   12.5021    6.1294    0.0000 C   0  0
   11.9542    6.4457    0.0000 C   0  0
   11.3216    6.4457    0.0000 C   0  0
   10.7737    6.1294    0.0000 C   0  0
   10.2259    6.4457    0.0000 C   0  0
    9.5933    6.4457    0.0000 C   0  0
    9.0454    6.1294    0.0000 C   0  0
    8.4975    6.4457    0.0000 C   0  0
    7.8649    6.4457    0.0000 C   0  0
    7.3170    6.1294    0.0000 C   0  0
    6.7691    6.4457    0.0000 C   0  0
   17.4914    6.9566    0.0000 C   0  0
   16.8340    7.3361    0.0000 C   0  0
   16.1766    6.9566    0.0000 C   0  0
   15.5191    7.3361    0.0000 C   0  0
   14.8616    6.9566    0.0000 C   0  0
   14.2042    7.3361    0.0000 C   0  0
   13.5468    6.9566    0.0000 C   0  0
   12.8893    7.3361    0.0000 C   0  0
   12.2319    6.9566    0.0000 C   0  0
   11.5745    7.3361    0.0000 C   0  0
   10.9170    6.9566    0.0000 C   0  0
   10.2595    7.3361    0.0000 C   0  0
    9.6021    6.9566    0.0000 C   0  0
    8.9447    7.3361    0.0000 C   0  0
    8.2872    6.9566    0.0000 C   0  0
    7.6298    7.3361    0.0000 C   0  0
    6.9724    6.9566    0.0000 C   0  0
    6.3149    7.3361    0.0000 C   0  0
    5.6575    6.9566    0.0000 C   0  0
    5.0000    7.3361    0.0000 C   0  0
   23.0276    6.5042    0.0000 C   0  0
   23.6851    6.8838    0.0000 C   0  0
   24.3425    6.5042    0.0000 C   0  0
   25.0000    6.8838    0.0000 O   0  0
   23.6851    7.4697    0.0000 O   0  0
   20.7860    5.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  5  6  1  0
  8 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 36 16  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 57 60  1  0
  7 56  1  0
M  CHG  2  18  -1  61   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010004

> <Synonyms>
LMGP04010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010004

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26832

> <Molecular_Formula>
C49H88NO10P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.614586

$$$$

  SciTegic01210910592D

 46 44  0  0  0  0            999 V2000
   16.4755    6.9589    0.0000 C   0  0  1  0  0  0
   15.7625    7.3693    0.0000 C   0  0
   15.0494    6.9589    0.0000 O   0  0
   14.3366    7.3693    0.0000 C   0  0
   14.3366    8.1935    0.0000 O   0  0
   16.0633    6.2459    0.0000 O   0  0
   13.6236    6.9589    0.0000 C   0  0
   17.1886    7.3706    0.0000 C   0  0
   17.9017    6.9589    0.0000 O   0  0
   19.6668    6.9418    0.0000 O   0  0
   20.3800    6.5300    0.0000 C   0  0
   21.0931    6.9418    0.0000 C   0  0  2  0  0  0
   21.8062    6.5300    0.0000 C   0  0
   18.9164    7.2473    0.0000 P   0  0
   18.5531    6.6177    0.0000 O   0  5
   18.9164    7.9981    0.0000 O   0  0
   15.3165    5.8246    0.0000 C   0  0
   15.3165    5.0000    0.0000 O   0  0
   14.6035    6.2364    0.0000 C   0  0
   20.7554    7.5266    0.0000 O   0  0
   22.5193    6.9416    0.0000 O   0  0
   13.8847    5.7742    0.0000 C   0  0
   13.1661    6.1861    0.0000 C   0  0
   12.4475    5.7742    0.0000 C   0  0
   11.7289    6.1861    0.0000 C   0  0
   11.0103    5.7742    0.0000 C   0  0
   10.2917    6.1861    0.0000 C   0  0
    9.5731    5.7742    0.0000 C   0  0
    8.8545    6.1861    0.0000 C   0  0
    8.1358    5.7742    0.0000 C   0  0
    7.4173    6.1861    0.0000 C   0  0
    6.6987    5.7742    0.0000 C   0  0
    5.9801    6.1861    0.0000 C   0  0
   12.9046    7.3202    0.0000 C   0  0
   12.1860    6.9085    0.0000 C   0  0
   11.4674    7.3202    0.0000 C   0  0
   10.7488    6.9085    0.0000 C   0  0
   10.0302    7.3202    0.0000 C   0  0
    9.3116    6.9085    0.0000 C   0  0
    8.5930    7.3202    0.0000 C   0  0
    7.8744    6.9085    0.0000 C   0  0
    7.1558    7.3202    0.0000 C   0  0
    6.4372    6.9085    0.0000 C   0  0
    5.7186    7.3202    0.0000 C   0  0
    5.0000    6.9085    0.0000 C   0  0
   18.0392    5.0381    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  2  15  -1  46   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010005

> <Synonyms>
LMGP04010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010005

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26833

> <Molecular_Formula>
C34H70NO10P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.473736

$$$$

  SciTegic01210910592D

 55 53  0  0  0  0            999 V2000
   19.3380    6.8627    0.0000 C   0  0  1  0  0  0
   18.6602    7.2529    0.0000 C   0  0
   17.9820    6.8627    0.0000 O   0  0
   17.3040    7.2529    0.0000 C   0  0
   17.3040    8.0367    0.0000 O   0  0
   18.9461    6.1847    0.0000 O   0  0
   16.6261    6.8627    0.0000 C   0  0
   20.0162    7.2542    0.0000 C   0  0
   20.6943    6.8627    0.0000 O   0  0
   22.3068    6.8334    0.0000 O   0  0
   22.9849    6.4420    0.0000 C   0  0
   23.6631    6.8334    0.0000 C   0  0
   24.3412    6.4420    0.0000 C   0  0
   21.5931    7.1239    0.0000 P   0  0
   21.2476    6.5253    0.0000 O   0  5
   21.5931    7.8378    0.0000 O   0  0
   18.2359    5.7839    0.0000 C   0  0
   18.2359    5.0000    0.0000 O   0  0
   17.5580    6.1757    0.0000 C   0  0
   25.0000    6.8247    0.0000 O   0  0
   16.8606    5.7839    0.0000 C   0  0
   16.1629    6.1757    0.0000 C   0  0
   15.4653    5.7839    0.0000 C   0  0
   14.7676    5.7839    0.0000 C   0  0
   14.0699    6.1757    0.0000 C   0  0
   13.3722    5.7839    0.0000 C   0  0
   12.6744    5.7839    0.0000 C   0  0
   11.9768    6.1757    0.0000 C   0  0
   11.2791    5.7839    0.0000 C   0  0
   10.5814    5.7839    0.0000 C   0  0
    9.8837    6.1757    0.0000 C   0  0
    9.1861    5.7839    0.0000 C   0  0
    8.4884    5.7839    0.0000 C   0  0
    7.7907    6.1757    0.0000 C   0  0
    7.0930    5.7839    0.0000 C   0  0
    6.3954    6.1757    0.0000 C   0  0
    5.6977    5.7839    0.0000 C   0  0
    5.0000    6.1757    0.0000 C   0  0
   15.9284    7.2542    0.0000 C   0  0
   15.2307    6.8627    0.0000 C   0  0
   14.5331    7.2542    0.0000 C   0  0
   13.8354    6.8627    0.0000 C   0  0
   13.1377    7.2542    0.0000 C   0  0
   12.4400    6.8627    0.0000 C   0  0
   11.7423    7.2542    0.0000 C   0  0
   11.0447    6.8627    0.0000 C   0  0
   10.3470    7.2542    0.0000 C   0  0
    9.6493    6.8627    0.0000 C   0  0
    8.9516    7.2542    0.0000 C   0  0
    8.2539    6.8627    0.0000 C   0  0
    7.5562    7.2542    0.0000 C   0  0
    6.8585    6.8627    0.0000 C   0  0
    6.1608    7.2542    0.0000 C   0  0
   23.6631    7.4576    0.0000 O   0  0
   20.8465    5.3524    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 13 20  1  0
  1  6  1  6
 14  9  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 12 54  1  0
M  CHG  2  15  -1  55   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010006

> <Synonyms>
LMGP04010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010006

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26834

> <Molecular_Formula>
C43H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.551986

$$$$

  SciTegic01210910592D

 49 47  0  0  0  0            999 V2000
   18.8255    6.9544    0.0000 C   0  0  1  0  0  0
   18.1143    7.3638    0.0000 C   0  0
   17.4028    6.9544    0.0000 O   0  0
   16.6914    7.3638    0.0000 C   0  0
   16.6914    8.1862    0.0000 O   0  0
   18.4144    6.2430    0.0000 O   0  0
   15.9801    6.9544    0.0000 C   0  0
   19.5371    7.3651    0.0000 C   0  0
   20.2486    6.9544    0.0000 O   0  0
   21.9405    6.9236    0.0000 O   0  0
   22.6519    6.5129    0.0000 C   0  0
   23.3633    6.9236    0.0000 C   0  0
   24.0748    6.5129    0.0000 C   0  0
   21.1915    7.2285    0.0000 P   0  0
   20.8290    6.6003    0.0000 O   0  5
   21.1915    7.9775    0.0000 O   0  0
   17.6691    5.8225    0.0000 C   0  0
   17.6691    5.0000    0.0000 O   0  0
   16.9579    6.2335    0.0000 C   0  0
   24.7661    6.9145    0.0000 O   0  0
   16.2261    5.8225    0.0000 C   0  0
   15.4942    6.2335    0.0000 C   0  0
   14.7622    5.8225    0.0000 C   0  0
   14.0301    6.2335    0.0000 C   0  0
   13.2981    5.8225    0.0000 C   0  0
   12.5662    6.2335    0.0000 C   0  0
   11.8341    5.8225    0.0000 C   0  0
   11.1021    5.8225    0.0000 C   0  0
   10.3701    6.2335    0.0000 C   0  0
    9.6380    5.8225    0.0000 C   0  0
    8.9061    6.2335    0.0000 C   0  0
    8.1740    5.8225    0.0000 C   0  0
   15.2481    7.3651    0.0000 C   0  0
   14.5161    6.9544    0.0000 C   0  0
   13.7841    7.3651    0.0000 C   0  0
   13.0521    6.9544    0.0000 C   0  0
   12.3200    7.3651    0.0000 C   0  0
   11.5881    6.9544    0.0000 C   0  0
   10.8561    7.3651    0.0000 C   0  0
   10.1240    6.9544    0.0000 C   0  0
    9.3920    7.3651    0.0000 C   0  0
    8.6600    6.9544    0.0000 C   0  0
    7.9280    7.3651    0.0000 C   0  0
    7.1960    6.9544    0.0000 C   0  0
    6.4640    7.3651    0.0000 C   0  0
    5.7319    6.9544    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   23.3633    7.5464    0.0000 O   0  0
   21.1946    5.5395    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 13 20  1  0
  1  6  1  6
 14  9  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 12 48  1  0
M  CHG  2  15  -1  49   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010007

> <Synonyms>
LMGP04010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010007

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
26835

> <Molecular_Formula>
C37H74NO10P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.505036

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.4754    6.9589    0.0000 C   0  0
   15.7625    7.3693    0.0000 C   0  0
   15.0494    6.9589    0.0000 O   0  0
   14.3365    7.3693    0.0000 C   0  0
   14.3365    8.1934    0.0000 O   0  0
   16.0632    6.2459    0.0000 O   0  0
   13.6236    6.9589    0.0000 C   0  0
   17.1885    7.3706    0.0000 C   0  0
   17.9016    6.9589    0.0000 O   0  0
   19.6668    6.9417    0.0000 O   0  0
   20.3799    6.5299    0.0000 C   0  0
   21.0930    6.9417    0.0000 C   0  0  2  0  0  0
   21.8061    6.5299    0.0000 C   0  0
   18.9163    7.2473    0.0000 P   0  0
   18.5530    6.6176    0.0000 O   0  0
   18.9163    7.9981    0.0000 O   0  0
   15.3165    5.8245    0.0000 C   0  0
   15.3165    5.0000    0.0000 O   0  0
   14.6035    6.2364    0.0000 C   0  0
   20.7554    7.5266    0.0000 O   0  0
   22.5192    6.9415    0.0000 O   0  0
   13.8847    5.7741    0.0000 C   0  0
   13.1661    6.1860    0.0000 C   0  0
   12.4475    5.7741    0.0000 C   0  0
   11.7289    6.1860    0.0000 C   0  0
   11.0103    5.7741    0.0000 C   0  0
   10.2917    6.1860    0.0000 C   0  0
    9.5731    5.7741    0.0000 C   0  0
    8.8545    6.1860    0.0000 C   0  0
    8.1359    5.7741    0.0000 C   0  0
    7.4173    6.1860    0.0000 C   0  0
    6.6987    5.7741    0.0000 C   0  0
    5.9801    6.1860    0.0000 C   0  0
   12.9046    7.3202    0.0000 C   0  0
   12.1860    6.9085    0.0000 C   0  0
   11.4674    7.3202    0.0000 C   0  0
   10.7488    6.9085    0.0000 C   0  0
   10.0302    7.3202    0.0000 C   0  0
    9.3116    6.9085    0.0000 C   0  0
    8.5930    7.3202    0.0000 C   0  0
    7.8744    6.9085    0.0000 C   0  0
    7.1558    7.3202    0.0000 C   0  0
    6.4372    6.9085    0.0000 C   0  0
    5.7186    7.3202    0.0000 C   0  0
    5.0000    6.9085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010009

> <Synonyms>
LMGP04010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010009

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26836

> <Molecular_Formula>
C34H67O10P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.447187

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   17.9086    6.9583    0.0000 C   0  0
   17.1959    7.3685    0.0000 C   0  0
   16.4830    6.9583    0.0000 O   0  0
   15.7703    7.3685    0.0000 C   0  0
   15.7703    8.1924    0.0000 O   0  0
   17.4965    6.2455    0.0000 O   0  0
   15.0576    6.9583    0.0000 C   0  0
   18.6215    7.3698    0.0000 C   0  0
   19.3344    6.9583    0.0000 O   0  0
   21.0990    6.9411    0.0000 O   0  0
   21.8118    6.5294    0.0000 C   0  0
   22.5247    6.9411    0.0000 C   0  0  2  0  0  0
   23.2376    6.5294    0.0000 C   0  0
   20.3487    7.2466    0.0000 P   0  0
   19.9855    6.6171    0.0000 O   0  0
   20.3487    7.9971    0.0000 O   0  0
   16.7500    5.8242    0.0000 C   0  0
   16.7500    5.0000    0.0000 O   0  0
   16.0372    6.2360    0.0000 C   0  0
   22.1872    7.5258    0.0000 O   0  0
   23.9505    6.9409    0.0000 O   0  0
   15.3186    5.7738    0.0000 C   0  0
   14.6003    6.1856    0.0000 C   0  0
   13.8819    5.7738    0.0000 C   0  0
   13.1635    6.1856    0.0000 C   0  0
   12.4451    5.7738    0.0000 C   0  0
   11.7268    6.1856    0.0000 C   0  0
   11.0084    5.7738    0.0000 C   0  0
   10.2900    6.1856    0.0000 C   0  0
    9.5717    5.7738    0.0000 C   0  0
    8.8533    6.1856    0.0000 C   0  0
    8.1349    5.7738    0.0000 C   0  0
    7.4165    6.1856    0.0000 C   0  0
    6.6982    5.7738    0.0000 C   0  0
    5.9798    6.1856    0.0000 C   0  0
   14.3389    7.3195    0.0000 C   0  0
   13.6205    6.9079    0.0000 C   0  0
   12.9021    7.3195    0.0000 C   0  0
   12.1837    6.9079    0.0000 C   0  0
   11.4654    7.3195    0.0000 C   0  0
   10.7470    6.9079    0.0000 C   0  0
   10.0286    7.3195    0.0000 C   0  0
    9.3102    6.9079    0.0000 C   0  0
    8.5919    7.3195    0.0000 C   0  0
    7.8735    6.9079    0.0000 C   0  0
    7.1551    7.3195    0.0000 C   0  0
    6.4367    6.9079    0.0000 C   0  0
    5.7184    7.3195    0.0000 C   0  0
    5.0000    6.9079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010010

> <Synonyms>
LMGP04010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26837

> <Molecular_Formula>
C38H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.509787

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.0420    6.9596    0.0000 C   0  0
   14.3288    7.3702    0.0000 C   0  0
   13.6154    6.9596    0.0000 O   0  0
   12.9022    7.3702    0.0000 C   0  0
   12.9022    8.1946    0.0000 O   0  0
   14.6296    6.2463    0.0000 O   0  0
   12.1891    6.9596    0.0000 C   0  0
   15.7553    7.3715    0.0000 C   0  0
   16.4687    6.9596    0.0000 O   0  0
   18.2345    6.9424    0.0000 O   0  0
   18.9479    6.5305    0.0000 C   0  0
   19.6613    6.9424    0.0000 C   0  0  2  0  0  0
   20.3747    6.5305    0.0000 C   0  0
   17.4837    7.2482    0.0000 P   0  0
   17.1203    6.6182    0.0000 O   0  0
   17.4837    7.9992    0.0000 O   0  0
   13.8826    5.8248    0.0000 C   0  0
   13.8826    5.0000    0.0000 O   0  0
   13.1693    6.2368    0.0000 C   0  0
   19.3235    7.5275    0.0000 O   0  0
   21.0880    6.9422    0.0000 O   0  0
   12.4503    5.7744    0.0000 C   0  0
   11.7314    6.1864    0.0000 C   0  0
   11.0125    5.7744    0.0000 C   0  0
   10.2937    6.1864    0.0000 C   0  0
    9.5748    5.7744    0.0000 C   0  0
    8.8559    6.1864    0.0000 C   0  0
    8.1371    5.7744    0.0000 C   0  0
    7.4182    6.1864    0.0000 C   0  0
    6.6993    5.7744    0.0000 C   0  0
    5.9805    6.1864    0.0000 C   0  0
   11.4698    7.3210    0.0000 C   0  0
   10.7509    6.9092    0.0000 C   0  0
   10.0321    7.3210    0.0000 C   0  0
    9.3132    6.9092    0.0000 C   0  0
    8.5943    7.3210    0.0000 C   0  0
    7.8755    6.9092    0.0000 C   0  0
    7.1566    7.3210    0.0000 C   0  0
    6.4377    6.9092    0.0000 C   0  0
    5.7189    7.3210    0.0000 C   0  0
    5.0000    6.9092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010011

> <Synonyms>
LMGP04010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010011

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC

> <MMDid>
26838

> <Molecular_Formula>
C30H59O10P

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.384587

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.1920    6.9586    0.0000 C   0  0
   16.4792    7.3689    0.0000 C   0  0
   15.7662    6.9586    0.0000 O   0  0
   15.0535    7.3689    0.0000 C   0  0
   15.0535    8.1929    0.0000 O   0  0
   16.7799    6.2457    0.0000 O   0  0
   14.3407    6.9586    0.0000 C   0  0
   17.9050    7.3702    0.0000 C   0  0
   18.6180    6.9586    0.0000 O   0  0
   20.3829    6.9414    0.0000 O   0  0
   21.0959    6.5297    0.0000 C   0  0
   21.8089    6.9414    0.0000 C   0  0  2  0  0  0
   22.5219    6.5297    0.0000 C   0  0
   19.6325    7.2470    0.0000 P   0  0
   19.2692    6.6174    0.0000 O   0  0
   19.6325    7.9976    0.0000 O   0  0
   16.0333    5.8244    0.0000 C   0  0
   16.0333    5.0000    0.0000 O   0  0
   15.3204    6.2362    0.0000 C   0  0
   21.4713    7.5262    0.0000 O   0  0
   23.2349    6.9412    0.0000 O   0  0
   14.6017    5.7740    0.0000 C   0  0
   13.8832    6.1858    0.0000 C   0  0
   13.1647    5.7740    0.0000 C   0  0
   12.4463    6.1858    0.0000 C   0  0
   11.7278    5.7740    0.0000 C   0  0
   11.0093    6.1858    0.0000 C   0  0
   10.2908    5.7740    0.0000 C   0  0
    9.5723    6.1858    0.0000 C   0  0
    8.8539    5.7740    0.0000 C   0  0
    8.1354    6.1858    0.0000 C   0  0
    7.4169    5.7740    0.0000 C   0  0
    6.6984    6.1858    0.0000 C   0  0
    5.9799    5.7740    0.0000 C   0  0
   13.6218    7.3198    0.0000 C   0  0
   12.9033    6.9082    0.0000 C   0  0
   12.1848    7.3198    0.0000 C   0  0
   11.4663    6.9082    0.0000 C   0  0
   10.7479    7.3198    0.0000 C   0  0
   10.0294    6.9082    0.0000 C   0  0
    9.3109    7.3198    0.0000 C   0  0
    8.5924    6.9082    0.0000 C   0  0
    7.8739    7.3198    0.0000 C   0  0
    7.1554    6.9082    0.0000 C   0  0
    6.4370    7.3198    0.0000 C   0  0
    5.7185    6.9082    0.0000 C   0  0
    5.0000    7.3198    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010012

> <Synonyms>
LMGP04010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010012

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26839

> <Molecular_Formula>
C36H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.478487

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3979    6.9630    0.0000 C   0  0
   17.6835    7.3743    0.0000 C   0  0
   16.9689    6.9630    0.0000 O   0  0
   16.2545    7.3743    0.0000 C   0  0
   16.2545    8.2001    0.0000 O   0  0
   17.9848    6.2485    0.0000 O   0  0
   15.5401    6.9630    0.0000 C   0  0
   19.1125    7.3756    0.0000 C   0  0
   19.8271    6.9630    0.0000 O   0  0
   21.5960    6.9458    0.0000 O   0  0
   22.3106    6.5331    0.0000 C   0  0
   23.0252    6.9458    0.0000 C   0  0  2  0  0  0
   23.7398    6.5331    0.0000 C   0  0
   20.8439    7.2521    0.0000 P   0  0
   20.4798    6.6211    0.0000 O   0  0
   20.8439    8.0044    0.0000 O   0  0
   17.2365    5.8262    0.0000 C   0  0
   17.2365    5.0000    0.0000 O   0  0
   16.5220    6.2390    0.0000 C   0  0
   22.6869    7.5319    0.0000 O   0  0
   24.4545    6.9456    0.0000 O   0  0
   15.8017    5.7757    0.0000 C   0  0
   15.0816    6.1885    0.0000 C   0  0
   14.3615    5.7757    0.0000 C   0  0
   13.6414    6.1885    0.0000 C   0  0
   12.9212    5.7757    0.0000 C   0  0
   12.2011    6.1885    0.0000 C   0  0
   11.4810    5.7757    0.0000 C   0  0
   10.7609    5.7757    0.0000 C   0  0
   10.0408    6.1885    0.0000 C   0  0
    9.3207    5.7757    0.0000 C   0  0
    8.6006    6.1885    0.0000 C   0  0
    7.8805    5.7757    0.0000 C   0  0
    7.1603    6.1885    0.0000 C   0  0
    6.4402    5.7757    0.0000 C   0  0
    5.7201    6.1885    0.0000 C   0  0
    5.0000    5.7757    0.0000 C   0  0
   14.8195    7.3251    0.0000 C   0  0
   14.0994    6.9125    0.0000 C   0  0
   13.3793    7.3251    0.0000 C   0  0
   12.6592    6.9125    0.0000 C   0  0
   11.9391    7.3251    0.0000 C   0  0
   11.2190    6.9125    0.0000 C   0  0
   10.4989    7.3251    0.0000 C   0  0
    9.7788    6.9125    0.0000 C   0  0
    9.0586    7.3251    0.0000 C   0  0
    8.3385    6.9125    0.0000 C   0  0
    7.6184    7.3251    0.0000 C   0  0
    6.8983    6.9125    0.0000 C   0  0
    6.1782    7.3251    0.0000 C   0  0
    5.4581    6.9125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010013

> <Synonyms>
LMGP04010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26840

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    6.1631    0.0000 C   0  0
   10.8943    5.7591    0.0000 C   0  0
   10.1895    6.1631    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
    8.0754    5.7591    0.0000 C   0  0
    7.3706    6.1631    0.0000 C   0  0
    6.6659    5.7591    0.0000 C   0  0
    5.9612    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010014

> <Synonyms>
LMGP04010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26841

> <Molecular_Formula>
C42H83O10P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.572387

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    5.7591    0.0000 C   0  0
   10.8943    6.1631    0.0000 C   0  0
   10.1895    5.7591    0.0000 C   0  0
    9.4848    6.1631    0.0000 C   0  0
    8.7801    5.7591    0.0000 C   0  0
    8.0754    6.1631    0.0000 C   0  0
    7.3706    5.7591    0.0000 C   0  0
    6.6659    6.1631    0.0000 C   0  0
    5.9612    5.7591    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    7.2754    0.0000 C   0  0
    9.9331    6.8716    0.0000 C   0  0
    9.2284    7.2754    0.0000 C   0  0
    8.5236    6.8716    0.0000 C   0  0
    7.8189    7.2754    0.0000 C   0  0
    7.1142    6.8716    0.0000 C   0  0
    6.4095    7.2754    0.0000 C   0  0
    5.7047    6.8716    0.0000 C   0  0
    5.0000    7.2754    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010015

> <Synonyms>
LMGP04010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010015

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26842

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    6.1631    0.0000 C   0  0
   10.8943    5.7591    0.0000 C   0  0
   10.1895    6.1631    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
    8.0754    5.7591    0.0000 C   0  0
    7.3706    6.1631    0.0000 C   0  0
    6.6659    5.7591    0.0000 C   0  0
    5.9612    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010016

> <Synonyms>
LMGP04010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010016

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26843

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    5.7591    0.0000 C   0  0
   10.8943    6.1631    0.0000 C   0  0
   10.1895    5.7591    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
    8.0754    5.7591    0.0000 C   0  0
    7.3706    6.1631    0.0000 C   0  0
    6.6659    5.7591    0.0000 C   0  0
    5.9612    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    7.2754    0.0000 C   0  0
    9.9331    6.8716    0.0000 C   0  0
    9.2284    7.2754    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010017

> <Synonyms>
LMGP04010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010017

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26844

> <Molecular_Formula>
C42H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.509787

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   10.7386    6.9630    0.0000 C   0  0
   10.0242    7.3742    0.0000 C   0  0
    9.3096    6.9630    0.0000 O   0  0
    8.5952    7.3742    0.0000 C   0  0
    8.5952    8.2001    0.0000 O   0  0
   10.3255    6.2485    0.0000 O   0  0
    7.8808    6.9630    0.0000 C   0  0
   11.4532    7.3755    0.0000 C   0  0
   12.1678    6.9630    0.0000 O   0  0
   13.9367    6.9458    0.0000 O   0  0
   14.6513    6.5331    0.0000 C   0  0
   15.3659    6.9458    0.0000 C   0  0  2  0  0  0
   16.0805    6.5331    0.0000 C   0  0
   13.1846    7.2520    0.0000 P   0  0
   12.8205    6.6210    0.0000 O   0  0
   13.1846    8.0043    0.0000 O   0  0
    9.5772    5.8262    0.0000 C   0  0
    9.5772    5.0000    0.0000 O   0  0
    8.8627    6.2390    0.0000 C   0  0
   15.0275    7.5319    0.0000 O   0  0
   16.7951    6.9456    0.0000 O   0  0
    8.1424    5.7757    0.0000 C   0  0
    7.4223    6.1885    0.0000 C   0  0
    6.7022    5.7757    0.0000 C   0  0
    5.9821    6.1885    0.0000 C   0  0
    7.1603    7.3250    0.0000 C   0  0
    6.4402    6.9125    0.0000 C   0  0
    5.7201    7.3250    0.0000 C   0  0
    5.0000    6.9125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010018

> <Synonyms>
LMGP04010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010018

> <Canonical_Smiles>
CCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC

> <MMDid>
26845

> <Molecular_Formula>
C18H35O10P

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.196787

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   12.1737    6.9616    0.0000 C   0  0
   11.4598    7.3726    0.0000 C   0  0
   10.7457    6.9616    0.0000 O   0  0
   10.0318    7.3726    0.0000 C   0  0
   10.0318    8.1978    0.0000 O   0  0
   11.7610    6.2476    0.0000 O   0  0
    9.3180    6.9616    0.0000 C   0  0
   12.8878    7.3739    0.0000 C   0  0
   13.6019    6.9616    0.0000 O   0  0
   15.3695    6.9444    0.0000 O   0  0
   16.0836    6.5320    0.0000 C   0  0
   16.7977    6.9444    0.0000 C   0  0  2  0  0  0
   17.5118    6.5320    0.0000 C   0  0
   14.6180    7.2504    0.0000 P   0  0
   14.2542    6.6199    0.0000 O   0  0
   14.6180    8.0022    0.0000 O   0  0
   11.0132    5.8256    0.0000 C   0  0
   11.0132    5.0000    0.0000 O   0  0
   10.2992    6.2381    0.0000 C   0  0
   16.4596    7.5301    0.0000 O   0  0
   18.2259    6.9442    0.0000 O   0  0
    9.5794    5.7752    0.0000 C   0  0
    8.8598    6.1876    0.0000 C   0  0
    8.1402    5.7752    0.0000 C   0  0
    7.4206    6.1876    0.0000 C   0  0
    6.7010    5.7752    0.0000 C   0  0
    5.9814    6.1876    0.0000 C   0  0
    8.5980    7.3234    0.0000 C   0  0
    7.8784    6.9111    0.0000 C   0  0
    7.1588    7.3234    0.0000 C   0  0
    6.4392    6.9111    0.0000 C   0  0
    5.7196    7.3234    0.0000 C   0  0
    5.0000    6.9111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010019

> <Synonyms>
LMGP04010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010019

> <Canonical_Smiles>
CCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC

> <MMDid>
26846

> <Molecular_Formula>
C22H43O10P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.259387

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   13.6081    6.9605    0.0000 C   0  0
   12.8946    7.3712    0.0000 C   0  0
   12.1809    6.9605    0.0000 O   0  0
   11.4674    7.3712    0.0000 C   0  0
   11.4674    8.1960    0.0000 O   0  0
   13.1956    6.2469    0.0000 O   0  0
   10.7539    6.9605    0.0000 C   0  0
   14.3218    7.3725    0.0000 C   0  0
   15.0355    6.9605    0.0000 O   0  0
   16.8021    6.9433    0.0000 O   0  0
   17.5158    6.5312    0.0000 C   0  0
   18.2295    6.9433    0.0000 C   0  0  2  0  0  0
   18.9432    6.5312    0.0000 C   0  0
   16.0510    7.2492    0.0000 P   0  0
   15.6874    6.6190    0.0000 O   0  0
   16.0510    8.0005    0.0000 O   0  0
   12.4482    5.8252    0.0000 C   0  0
   12.4482    5.0000    0.0000 O   0  0
   11.7346    6.2374    0.0000 C   0  0
   17.8916    7.5287    0.0000 O   0  0
   19.6569    6.9431    0.0000 O   0  0
   11.0152    5.7747    0.0000 C   0  0
   10.2960    6.1870    0.0000 C   0  0
    9.5769    5.7747    0.0000 C   0  0
    8.8577    6.1870    0.0000 C   0  0
    8.1385    5.7747    0.0000 C   0  0
    7.4193    6.1870    0.0000 C   0  0
    6.7001    5.7747    0.0000 C   0  0
    5.9809    6.1870    0.0000 C   0  0
   10.0343    7.3221    0.0000 C   0  0
    9.3151    6.9101    0.0000 C   0  0
    8.5960    7.3221    0.0000 C   0  0
    7.8768    6.9101    0.0000 C   0  0
    7.1576    7.3221    0.0000 C   0  0
    6.4384    6.9101    0.0000 C   0  0
    5.7192    7.3221    0.0000 C   0  0
    5.0000    6.9101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010020

> <Synonyms>
LMGP04010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010020

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC

> <MMDid>
26847

> <Molecular_Formula>
C26H51O10P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.321987

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.6251    6.9580    0.0000 C   0  0
   17.9125    7.3682    0.0000 C   0  0
   17.1997    6.9580    0.0000 O   0  0
   16.4871    7.3682    0.0000 C   0  0
   16.4871    8.1919    0.0000 O   0  0
   18.2131    6.2453    0.0000 O   0  0
   15.7745    6.9580    0.0000 C   0  0
   19.3379    7.3695    0.0000 C   0  0
   20.0506    6.9580    0.0000 O   0  0
   21.8150    6.9408    0.0000 O   0  0
   22.5278    6.5292    0.0000 C   0  0
   23.2406    6.9408    0.0000 C   0  0  2  0  0  0
   23.9534    6.5292    0.0000 C   0  0
   21.0648    7.2463    0.0000 P   0  0
   20.7017    6.6169    0.0000 O   0  0
   21.0648    7.9967    0.0000 O   0  0
   17.4667    5.8241    0.0000 C   0  0
   17.4667    5.0000    0.0000 O   0  0
   16.7540    6.2358    0.0000 C   0  0
   22.9031    7.5254    0.0000 O   0  0
   24.6662    6.9406    0.0000 O   0  0
   16.0355    5.7737    0.0000 C   0  0
   15.3172    6.1855    0.0000 C   0  0
   14.5989    5.7737    0.0000 C   0  0
   13.8807    6.1855    0.0000 C   0  0
   13.1624    5.7737    0.0000 C   0  0
   12.4441    6.1855    0.0000 C   0  0
   11.7258    5.7737    0.0000 C   0  0
   11.0076    6.1855    0.0000 C   0  0
   10.2893    5.7737    0.0000 C   0  0
    9.5710    6.1855    0.0000 C   0  0
    8.8527    5.7737    0.0000 C   0  0
    8.1345    6.1855    0.0000 C   0  0
    7.4162    5.7737    0.0000 C   0  0
    6.6979    6.1855    0.0000 C   0  0
    5.9796    5.7737    0.0000 C   0  0
   15.0558    7.3191    0.0000 C   0  0
   14.3376    6.9076    0.0000 C   0  0
   13.6193    7.3191    0.0000 C   0  0
   12.9010    6.9076    0.0000 C   0  0
   12.1827    7.3191    0.0000 C   0  0
   11.4645    6.9076    0.0000 C   0  0
   10.7462    7.3191    0.0000 C   0  0
   10.0279    6.9076    0.0000 C   0  0
    9.3096    7.3191    0.0000 C   0  0
    8.5914    6.9076    0.0000 C   0  0
    7.8731    7.3191    0.0000 C   0  0
    7.1548    6.9076    0.0000 C   0  0
    6.4365    7.3191    0.0000 C   0  0
    5.7183    6.9076    0.0000 C   0  0
    5.0000    7.3191    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010021

> <Synonyms>
LMGP04010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010021

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC

> <MMDid>
26848

> <Molecular_Formula>
C40H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.541087

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.9306    6.9586    0.0000 C   0  0  1  0  0  0
   16.2178    7.3689    0.0000 C   0  0
   15.5048    6.9586    0.0000 O   0  0
   14.7920    7.3689    0.0000 C   0  0
   14.7920    8.1928    0.0000 O   0  0
   16.5184    6.2457    0.0000 O   0  0
   14.0792    6.9586    0.0000 C   0  0
   17.6435    7.3702    0.0000 C   0  0
   18.3565    6.9586    0.0000 O   0  0
   20.1214    6.9414    0.0000 O   0  0
   20.8344    6.5297    0.0000 C   0  0
   21.5474    6.9414    0.0000 C   0  0  2  0  0  0
   22.2604    6.5297    0.0000 C   0  0
   19.3710    7.2469    0.0000 P   0  0
   19.0078    6.6174    0.0000 O   0  0
   19.3710    7.9976    0.0000 O   0  0
   15.7718    5.8244    0.0000 C   0  0
   15.7718    5.0000    0.0000 O   0  0
   15.0589    6.2362    0.0000 C   0  0
   21.2098    7.5262    0.0000 O   0  0
   22.9734    6.9412    0.0000 O   0  0
   14.3402    5.7740    0.0000 C   0  0
   13.6218    6.1858    0.0000 C   0  0
   12.9033    5.7740    0.0000 C   0  0
   12.1848    6.1858    0.0000 C   0  0
   11.4663    5.7740    0.0000 C   0  0
   10.7478    6.1858    0.0000 C   0  0
   10.0294    5.7740    0.0000 C   0  0
    9.3109    6.1858    0.0000 C   0  0
    8.5924    5.7740    0.0000 C   0  0
    7.8739    6.1858    0.0000 C   0  0
    7.1554    5.7740    0.0000 C   0  0
    6.4370    6.1858    0.0000 C   0  0
    5.7185    5.7740    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
   13.3603    7.3198    0.0000 C   0  0
   12.6418    6.9082    0.0000 C   0  0
   11.9234    7.3198    0.0000 C   0  0
   11.2049    6.9082    0.0000 C   0  0
   10.4864    7.3198    0.0000 C   0  0
    9.7679    6.9082    0.0000 C   0  0
    9.0494    7.3198    0.0000 C   0  0
    8.3310    6.9082    0.0000 C   0  0
    7.6125    7.3198    0.0000 C   0  0
    6.8940    6.9082    0.0000 C   0  0
    6.1755    7.3198    0.0000 C   0  0
    5.4570    6.9082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010022

> <Synonyms>
LMGP04010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010022

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26849

> <Molecular_Formula>
C36H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.478487

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   16.9306    6.9586    0.0000 C   0  0
   16.2178    7.3689    0.0000 C   0  0
   15.5048    6.9586    0.0000 O   0  0
   14.7920    7.3689    0.0000 C   0  0
   14.7920    8.1928    0.0000 O   0  0
   16.5184    6.2457    0.0000 O   0  0
   14.0792    6.9586    0.0000 C   0  0
   17.6435    7.3702    0.0000 C   0  0
   18.3565    6.9586    0.0000 O   0  0
   20.1214    6.9414    0.0000 O   0  0
   20.8344    6.5297    0.0000 C   0  0
   21.5474    6.9414    0.0000 C   0  0  2  0  0  0
   22.2604    6.5297    0.0000 C   0  0
   19.3710    7.2469    0.0000 P   0  0
   19.0078    6.6174    0.0000 O   0  0
   19.3710    7.9976    0.0000 O   0  0
   15.7718    5.8244    0.0000 C   0  0
   15.7718    5.0000    0.0000 O   0  0
   15.0589    6.2362    0.0000 C   0  0
   21.2098    7.5262    0.0000 O   0  0
   22.9734    6.9412    0.0000 O   0  0
   14.3402    5.7740    0.0000 C   0  0
   13.6218    6.1858    0.0000 C   0  0
   12.9033    5.7740    0.0000 C   0  0
   12.1848    6.1858    0.0000 C   0  0
   11.4663    5.7740    0.0000 C   0  0
   10.7478    6.1858    0.0000 C   0  0
   10.0294    5.7740    0.0000 C   0  0
    9.3109    6.1858    0.0000 C   0  0
    8.5924    5.7740    0.0000 C   0  0
    7.8739    6.1858    0.0000 C   0  0
    7.1554    5.7740    0.0000 C   0  0
    6.4370    6.1858    0.0000 C   0  0
    5.7185    5.7740    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
   13.3603    7.3198    0.0000 C   0  0
   12.6418    6.9082    0.0000 C   0  0
   11.9234    7.3198    0.0000 C   0  0
   11.2049    6.9082    0.0000 C   0  0
   10.4864    7.3198    0.0000 C   0  0
    9.7679    6.9082    0.0000 C   0  0
    9.0494    7.3198    0.0000 C   0  0
    8.3310    6.9082    0.0000 C   0  0
    7.6125    7.3198    0.0000 C   0  0
    6.8940    6.9082    0.0000 C   0  0
    6.1755    7.3198    0.0000 C   0  0
    5.4570    6.9082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010023

> <Synonyms>
LMGP04010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010023

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26850

> <Molecular_Formula>
C36H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.478487

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.1920    6.9586    0.0000 C   0  0  1  0  0  0
   16.4792    7.3689    0.0000 C   0  0
   15.7662    6.9586    0.0000 O   0  0
   15.0535    7.3689    0.0000 C   0  0
   15.0535    8.1929    0.0000 O   0  0
   16.7799    6.2457    0.0000 O   0  0
   14.3407    6.9586    0.0000 C   0  0
   17.9050    7.3702    0.0000 C   0  0
   18.6180    6.9586    0.0000 O   0  0
   20.3829    6.9414    0.0000 O   0  0
   21.0959    6.5297    0.0000 C   0  0
   21.8089    6.9414    0.0000 C   0  0  2  0  0  0
   22.5219    6.5297    0.0000 C   0  0
   19.6325    7.2470    0.0000 P   0  0
   19.2692    6.6174    0.0000 O   0  0
   19.6325    7.9976    0.0000 O   0  0
   16.0333    5.8244    0.0000 C   0  0
   16.0333    5.0000    0.0000 O   0  0
   15.3204    6.2362    0.0000 C   0  0
   21.4713    7.5262    0.0000 O   0  0
   23.2349    6.9412    0.0000 O   0  0
   14.6017    5.7740    0.0000 C   0  0
   13.8832    6.1858    0.0000 C   0  0
   13.1647    5.7740    0.0000 C   0  0
   12.4463    6.1858    0.0000 C   0  0
   11.7278    5.7740    0.0000 C   0  0
   11.0093    6.1858    0.0000 C   0  0
   10.2908    5.7740    0.0000 C   0  0
    9.5723    6.1858    0.0000 C   0  0
    8.8539    5.7740    0.0000 C   0  0
    8.1354    6.1858    0.0000 C   0  0
    7.4169    5.7740    0.0000 C   0  0
    6.6984    6.1858    0.0000 C   0  0
    5.9799    5.7740    0.0000 C   0  0
   13.6218    7.3198    0.0000 C   0  0
   12.9033    6.9082    0.0000 C   0  0
   12.1848    7.3198    0.0000 C   0  0
   11.4663    6.9082    0.0000 C   0  0
   10.7479    7.3198    0.0000 C   0  0
   10.0294    6.9082    0.0000 C   0  0
    9.3109    7.3198    0.0000 C   0  0
    8.5924    6.9082    0.0000 C   0  0
    7.8739    7.3198    0.0000 C   0  0
    7.1554    6.9082    0.0000 C   0  0
    6.4370    7.3198    0.0000 C   0  0
    5.7185    6.9082    0.0000 C   0  0
    5.0000    7.3198    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010024

> <Synonyms>
LMGP04010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010024

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26851

> <Molecular_Formula>
C36H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.478487

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.9127    6.9589    0.0000 C   0  0  1  0  0  0
   17.1998    7.3693    0.0000 C   0  0
   16.4867    6.9589    0.0000 O   0  0
   15.7737    7.3693    0.0000 C   0  0
   15.7737    8.1934    0.0000 O   0  0
   17.5005    6.2459    0.0000 O   0  0
   15.0608    6.9589    0.0000 C   0  0
   18.6258    7.3706    0.0000 C   0  0
   19.3389    6.9589    0.0000 O   0  0
   21.1041    6.9417    0.0000 O   0  0
   21.8172    6.5299    0.0000 C   0  0
   22.5303    6.9417    0.0000 C   0  0  2  0  0  0
   23.2434    6.5299    0.0000 C   0  0
   20.3535    7.2473    0.0000 P   0  0
   19.9902    6.6177    0.0000 O   0  0
   20.3535    7.9981    0.0000 O   0  0
   16.7537    5.8245    0.0000 C   0  0
   16.7537    5.0000    0.0000 O   0  0
   16.0407    6.2364    0.0000 C   0  0
   22.1927    7.5266    0.0000 O   0  0
   23.9565    6.9415    0.0000 O   0  0
   15.3219    5.7741    0.0000 C   0  0
   14.6033    6.1860    0.0000 C   0  0
   13.8847    5.7741    0.0000 C   0  0
   13.1661    6.1860    0.0000 C   0  0
   12.4475    5.7741    0.0000 C   0  0
   11.7289    6.1860    0.0000 C   0  0
   11.0103    5.7741    0.0000 C   0  0
   10.2917    6.1860    0.0000 C   0  0
    9.5731    5.7741    0.0000 C   0  0
    8.8545    6.1860    0.0000 C   0  0
   14.3418    7.3202    0.0000 C   0  0
   13.6232    6.9085    0.0000 C   0  0
   12.9046    7.3202    0.0000 C   0  0
   12.1860    6.9085    0.0000 C   0  0
   11.4674    7.3202    0.0000 C   0  0
   10.7488    6.9085    0.0000 C   0  0
   10.0302    7.3202    0.0000 C   0  0
    9.3116    6.9085    0.0000 C   0  0
    8.5930    7.3202    0.0000 C   0  0
    7.8744    6.9085    0.0000 C   0  0
    7.1558    7.3202    0.0000 C   0  0
    6.4372    6.9085    0.0000 C   0  0
    5.7186    7.3202    0.0000 C   0  0
    5.0000    6.9085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010025

> <Synonyms>
LMGP04010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC

> <MMDid>
26852

> <Molecular_Formula>
C34H67O10P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.447187

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   17.9127    6.9589    0.0000 C   0  0
   17.1998    7.3693    0.0000 C   0  0
   16.4867    6.9589    0.0000 O   0  0
   15.7737    7.3693    0.0000 C   0  0
   15.7737    8.1934    0.0000 O   0  0
   17.5005    6.2459    0.0000 O   0  0
   15.0608    6.9589    0.0000 C   0  0
   18.6258    7.3706    0.0000 C   0  0
   19.3389    6.9589    0.0000 O   0  0
   21.1041    6.9417    0.0000 O   0  0
   21.8172    6.5299    0.0000 C   0  0
   22.5303    6.9417    0.0000 C   0  0  2  0  0  0
   23.2434    6.5299    0.0000 C   0  0
   20.3535    7.2473    0.0000 P   0  0
   19.9902    6.6177    0.0000 O   0  0
   20.3535    7.9981    0.0000 O   0  0
   16.7537    5.8245    0.0000 C   0  0
   16.7537    5.0000    0.0000 O   0  0
   16.0407    6.2364    0.0000 C   0  0
   22.1927    7.5266    0.0000 O   0  0
   23.9565    6.9415    0.0000 O   0  0
   15.3219    5.7741    0.0000 C   0  0
   14.6033    6.1860    0.0000 C   0  0
   13.8847    5.7741    0.0000 C   0  0
   13.1661    6.1860    0.0000 C   0  0
   12.4475    5.7741    0.0000 C   0  0
   11.7289    6.1860    0.0000 C   0  0
   11.0103    5.7741    0.0000 C   0  0
   10.2917    6.1860    0.0000 C   0  0
    9.5731    5.7741    0.0000 C   0  0
    8.8545    6.1860    0.0000 C   0  0
   14.3418    7.3202    0.0000 C   0  0
   13.6232    6.9085    0.0000 C   0  0
   12.9046    7.3202    0.0000 C   0  0
   12.1860    6.9085    0.0000 C   0  0
   11.4674    7.3202    0.0000 C   0  0
   10.7488    6.9085    0.0000 C   0  0
   10.0302    7.3202    0.0000 C   0  0
    9.3116    6.9085    0.0000 C   0  0
    8.5930    7.3202    0.0000 C   0  0
    7.8744    6.9085    0.0000 C   0  0
    7.1558    7.3202    0.0000 C   0  0
    6.4372    6.9085    0.0000 C   0  0
    5.7186    7.3202    0.0000 C   0  0
    5.0000    6.9085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010026

> <Synonyms>
LMGP04010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC

> <MMDid>
26853

> <Molecular_Formula>
C34H67O10P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.447187

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0  1  0  0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    6.1631    0.0000 C   0  0
   10.8943    5.7591    0.0000 C   0  0
   10.1895    6.1631    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010027

> <Synonyms>
LMGP04010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26854

> <Molecular_Formula>
C38H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.509787

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    6.1631    0.0000 C   0  0
   10.8943    5.7591    0.0000 C   0  0
   10.1895    6.1631    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010028

> <Synonyms>
LMGP04010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26855

> <Molecular_Formula>
C38H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.509787

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    5.7591    0.0000 C   0  0
   10.8943    6.1631    0.0000 C   0  0
   10.1895    5.7591    0.0000 C   0  0
    9.4848    6.1631    0.0000 C   0  0
    8.7801    5.7591    0.0000 C   0  0
    8.0754    6.1631    0.0000 C   0  0
    7.3706    5.7591    0.0000 C   0  0
    6.6659    6.1631    0.0000 C   0  0
    5.9612    5.7591    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010029

> <Synonyms>
LMGP04010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010029

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26856

> <Molecular_Formula>
C42H81O10P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.556737

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   10.7386    6.9630    0.0000 C   0  0  1  0  0  0
   10.0242    7.3742    0.0000 C   0  0
    9.3096    6.9630    0.0000 O   0  0
    8.5952    7.3742    0.0000 C   0  0
    8.5952    8.2001    0.0000 O   0  0
   10.3255    6.2485    0.0000 O   0  0
    7.8808    6.9630    0.0000 C   0  0
   11.4532    7.3755    0.0000 C   0  0
   12.1678    6.9630    0.0000 O   0  0
   13.9367    6.9458    0.0000 O   0  0
   14.6513    6.5331    0.0000 C   0  0
   15.3659    6.9458    0.0000 C   0  0  2  0  0  0
   16.0805    6.5331    0.0000 C   0  0
   13.1846    7.2520    0.0000 P   0  0
   12.8205    6.6210    0.0000 O   0  0
   13.1846    8.0043    0.0000 O   0  0
    9.5772    5.8262    0.0000 C   0  0
    9.5772    5.0000    0.0000 O   0  0
    8.8627    6.2390    0.0000 C   0  0
   15.0275    7.5319    0.0000 O   0  0
   16.7951    6.9456    0.0000 O   0  0
    8.1424    5.7757    0.0000 C   0  0
    7.4223    6.1885    0.0000 C   0  0
    6.7022    5.7757    0.0000 C   0  0
    5.9821    6.1885    0.0000 C   0  0
    7.1603    7.3250    0.0000 C   0  0
    6.4402    6.9125    0.0000 C   0  0
    5.7201    7.3250    0.0000 C   0  0
    5.0000    6.9125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010030

> <Synonyms>
LMGP04010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010030

> <Canonical_Smiles>
CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC

> <MMDid>
26857

> <Molecular_Formula>
C18H35O10P

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.196787

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
   12.1737    6.9616    0.0000 C   0  0  1  0  0  0
   11.4598    7.3726    0.0000 C   0  0
   10.7457    6.9616    0.0000 O   0  0
   10.0318    7.3726    0.0000 C   0  0
   10.0318    8.1978    0.0000 O   0  0
   11.7610    6.2476    0.0000 O   0  0
    9.3180    6.9616    0.0000 C   0  0
   12.8878    7.3739    0.0000 C   0  0
   13.6019    6.9616    0.0000 O   0  0
   15.3695    6.9444    0.0000 O   0  0
   16.0836    6.5320    0.0000 C   0  0
   16.7977    6.9444    0.0000 C   0  0  2  0  0  0
   17.5118    6.5320    0.0000 C   0  0
   14.6180    7.2504    0.0000 P   0  0
   14.2542    6.6199    0.0000 O   0  0
   14.6180    8.0022    0.0000 O   0  0
   11.0132    5.8256    0.0000 C   0  0
   11.0132    5.0000    0.0000 O   0  0
   10.2992    6.2381    0.0000 C   0  0
   16.4596    7.5301    0.0000 O   0  0
   18.2259    6.9442    0.0000 O   0  0
    9.5794    5.7752    0.0000 C   0  0
    8.8598    6.1876    0.0000 C   0  0
    8.1402    5.7752    0.0000 C   0  0
    7.4206    6.1876    0.0000 C   0  0
    6.7010    5.7752    0.0000 C   0  0
    5.9814    6.1876    0.0000 C   0  0
    8.5980    7.3234    0.0000 C   0  0
    7.8784    6.9111    0.0000 C   0  0
    7.1588    7.3234    0.0000 C   0  0
    6.4392    6.9111    0.0000 C   0  0
    5.7196    7.3234    0.0000 C   0  0
    5.0000    6.9111    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010031

> <Synonyms>
LMGP04010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010031

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC

> <MMDid>
26858

> <Molecular_Formula>
C22H43O10P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.259387

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
   13.6081    6.9605    0.0000 C   0  0  1  0  0  0
   12.8946    7.3712    0.0000 C   0  0
   12.1809    6.9605    0.0000 O   0  0
   11.4674    7.3712    0.0000 C   0  0
   11.4674    8.1960    0.0000 O   0  0
   13.1956    6.2469    0.0000 O   0  0
   10.7539    6.9605    0.0000 C   0  0
   14.3218    7.3725    0.0000 C   0  0
   15.0355    6.9605    0.0000 O   0  0
   16.8021    6.9433    0.0000 O   0  0
   17.5158    6.5312    0.0000 C   0  0
   18.2295    6.9433    0.0000 C   0  0  2  0  0  0
   18.9432    6.5312    0.0000 C   0  0
   16.0510    7.2492    0.0000 P   0  0
   15.6874    6.6190    0.0000 O   0  0
   16.0510    8.0005    0.0000 O   0  0
   12.4482    5.8252    0.0000 C   0  0
   12.4482    5.0000    0.0000 O   0  0
   11.7346    6.2374    0.0000 C   0  0
   17.8916    7.5287    0.0000 O   0  0
   19.6569    6.9431    0.0000 O   0  0
   11.0152    5.7747    0.0000 C   0  0
   10.2960    6.1870    0.0000 C   0  0
    9.5769    5.7747    0.0000 C   0  0
    8.8577    6.1870    0.0000 C   0  0
    8.1385    5.7747    0.0000 C   0  0
    7.4193    6.1870    0.0000 C   0  0
    6.7001    5.7747    0.0000 C   0  0
    5.9809    6.1870    0.0000 C   0  0
   10.0343    7.3221    0.0000 C   0  0
    9.3151    6.9101    0.0000 C   0  0
    8.5960    7.3221    0.0000 C   0  0
    7.8768    6.9101    0.0000 C   0  0
    7.1576    7.3221    0.0000 C   0  0
    6.4384    6.9101    0.0000 C   0  0
    5.7192    7.3221    0.0000 C   0  0
    5.0000    6.9101    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010032

> <Synonyms>
LMGP04010032

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010032

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC

> <MMDid>
26859

> <Molecular_Formula>
C26H51O10P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.321987

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0  1  0  0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    6.1631    0.0000 C   0  0
   10.8943    5.7591    0.0000 C   0  0
   10.1895    6.1631    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
    8.0754    5.7591    0.0000 C   0  0
    7.3706    6.1631    0.0000 C   0  0
    6.6659    5.7591    0.0000 C   0  0
    5.9612    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010033

> <Synonyms>
LMGP04010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010033

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
26860

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.0728    6.9211    0.0000 C   0  0
   18.3737    7.3235    0.0000 C   0  0
   17.6743    6.9211    0.0000 O   0  0
   16.9752    7.3235    0.0000 C   0  0
   16.9752    8.1317    0.0000 O   0  0
   18.6686    6.2218    0.0000 O   0  0
   16.2760    6.9211    0.0000 C   0  0
   19.7722    7.3248    0.0000 C   0  0
   20.4715    6.9211    0.0000 O   0  0
   22.2026    6.9042    0.0000 O   0  0
   22.9020    6.5004    0.0000 C   0  0
   23.6013    6.9042    0.0000 C   0  0  2  0  0  0
   24.3007    6.5004    0.0000 C   0  0
   21.4666    7.2039    0.0000 P   0  0
   21.1103    6.5864    0.0000 O   0  0
   21.4666    7.9402    0.0000 O   0  0
   17.9363    5.8086    0.0000 C   0  0
   17.9363    5.0000    0.0000 O   0  0
   17.2370    6.2125    0.0000 C   0  0
   23.2702    7.4778    0.0000 O   0  0
   25.0000    6.9040    0.0000 O   0  0
   16.5321    5.7591    0.0000 C   0  0
   15.8274    6.1631    0.0000 C   0  0
   15.1226    5.7591    0.0000 C   0  0
   14.4179    6.1631    0.0000 C   0  0
   13.7132    5.7591    0.0000 C   0  0
   13.0085    6.1631    0.0000 C   0  0
   12.3037    5.7591    0.0000 C   0  0
   11.5990    6.1631    0.0000 C   0  0
   10.8943    5.7591    0.0000 C   0  0
   10.1895    6.1631    0.0000 C   0  0
    9.4848    5.7591    0.0000 C   0  0
    8.7801    6.1631    0.0000 C   0  0
    8.0754    5.7591    0.0000 C   0  0
    7.3706    6.1631    0.0000 C   0  0
    6.6659    5.7591    0.0000 C   0  0
    5.9612    6.1631    0.0000 C   0  0
   15.5709    7.2754    0.0000 C   0  0
   14.8662    6.8716    0.0000 C   0  0
   14.1615    7.2754    0.0000 C   0  0
   13.4567    6.8716    0.0000 C   0  0
   12.7520    7.2754    0.0000 C   0  0
   12.0473    6.8716    0.0000 C   0  0
   11.3426    7.2754    0.0000 C   0  0
   10.6378    6.8716    0.0000 C   0  0
    9.9331    7.2754    0.0000 C   0  0
    9.2284    6.8716    0.0000 C   0  0
    8.5236    7.2754    0.0000 C   0  0
    7.8189    6.8716    0.0000 C   0  0
    7.1142    7.2754    0.0000 C   0  0
    6.4095    6.8716    0.0000 C   0  0
    5.7047    7.2754    0.0000 C   0  0
    5.0000    6.8716    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010034

> <Synonyms>
LMGP04010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010034

> <Canonical_Smiles>
CCCCCC\C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C\CCCCCC

> <MMDid>
26861

> <Molecular_Formula>
C42H79O10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.541087

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   15.1632    6.9539    0.0000 C   0  0  1  0  0  0
   14.4521    7.3633    0.0000 C   0  0
   13.7408    6.9539    0.0000 O   0  0
   13.0295    7.3633    0.0000 C   0  0
   13.0295    8.1854    0.0000 O   0  0
   14.7522    6.2427    0.0000 O   0  0
   12.3184    6.9539    0.0000 C   0  0
   15.8747    7.3646    0.0000 C   0  0
   16.5860    6.9539    0.0000 O   0  0
   18.2775    6.9232    0.0000 O   0  0
   18.9888    6.5126    0.0000 C   0  0
   19.7002    6.9232    0.0000 C   0  0  2  0  0  0
   20.4115    6.5126    0.0000 C   0  0
   17.5287    7.2280    0.0000 P   0  0
   17.1664    6.5999    0.0000 O   0  0
   17.5287    7.9768    0.0000 O   0  0
   14.0071    5.8222    0.0000 C   0  0
   14.0071    5.0000    0.0000 O   0  0
   13.2960    6.2333    0.0000 C   0  0
   21.1026    6.9140    0.0000 O   0  0
   19.3634    7.5179    0.0000 O   0  0
   12.5645    5.8222    0.0000 C   0  0
   11.8326    6.2333    0.0000 C   0  0
   11.1008    5.8222    0.0000 C   0  0
   10.3688    6.2333    0.0000 C   0  0
    9.6371    5.8222    0.0000 C   0  0
    8.9052    6.2333    0.0000 C   0  0
    8.1733    5.8222    0.0000 C   0  0
    7.4415    6.2333    0.0000 C   0  0
    6.7097    5.8222    0.0000 C   0  0
    5.9779    6.2333    0.0000 C   0  0
   11.5866    7.3646    0.0000 C   0  0
   10.8548    6.9539    0.0000 C   0  0
   10.1229    7.3646    0.0000 C   0  0
    9.3910    6.9539    0.0000 C   0  0
    8.6593    7.3646    0.0000 C   0  0
    7.9274    6.9539    0.0000 C   0  0
    7.1955    7.3646    0.0000 C   0  0
    6.4636    6.9539    0.0000 C   0  0
    5.7318    7.3646    0.0000 C   0  0
    5.0000    6.9539    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 13 20  1  0
 12 21  1  1
  1  6  1  6
 14  9  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04010035

> <Synonyms>
LMGP04010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04010035

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC

> <MMDid>
26862

> <Molecular_Formula>
C30H59O10P

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.384587

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   17.9465    6.1366    0.0000 C   0  0
   17.2324    6.5478    0.0000 C   0  0
   16.5181    6.1366    0.0000 O   0  0
   17.5337    5.4222    0.0000 O   0  0
   18.6609    6.5491    0.0000 C   0  0
   19.3753    6.1366    0.0000 O   0  0
   21.0741    6.1057    0.0000 O   0  0
   21.7885    5.6933    0.0000 C   0  0
   22.5028    6.1057    0.0000 C   0  0  2  0  0  0
   23.2172    5.6933    0.0000 C   0  0
   20.3222    6.4119    0.0000 P   0  0
   19.9582    5.7811    0.0000 O   0  0
   20.3222    7.1639    0.0000 O   0  0
   16.7855    5.0000    0.0000 C   0  0
   23.9111    6.0965    0.0000 O   0  0
   22.1645    6.7030    0.0000 O   0  0
   16.0653    5.4222    0.0000 C   0  0
   15.3454    5.0000    0.0000 C   0  0
   14.6255    5.4222    0.0000 C   0  0
   13.9057    5.0000    0.0000 C   0  0
   13.1858    5.4222    0.0000 C   0  0
   12.4659    5.0000    0.0000 C   0  0
   11.7460    5.4222    0.0000 C   0  0
   11.0261    5.0000    0.0000 C   0  0
   10.3062    5.4222    0.0000 C   0  0
    9.5863    5.0000    0.0000 C   0  0
    8.8664    5.4222    0.0000 C   0  0
    8.1465    5.0000    0.0000 C   0  0
    7.4266    5.4222    0.0000 C   0  0
    6.7067    5.0000    0.0000 C   0  0
    5.9869    5.4222    0.0000 C   0  0
   15.7984    6.5478    0.0000 C   0  0
   15.0785    6.1366    0.0000 C   0  0
   14.3586    6.5478    0.0000 C   0  0
   13.6387    6.1366    0.0000 C   0  0
   12.9188    6.5478    0.0000 C   0  0
   12.1989    6.1366    0.0000 C   0  0
   11.4790    6.5478    0.0000 C   0  0
   10.7591    6.1366    0.0000 C   0  0
   10.0392    6.5478    0.0000 C   0  0
    9.3193    6.1366    0.0000 C   0  0
    8.5995    6.5478    0.0000 C   0  0
    7.8796    6.1366    0.0000 C   0  0
    7.1597    6.5478    0.0000 C   0  0
    6.4398    6.1366    0.0000 C   0  0
    5.7199    6.5478    0.0000 C   0  0
    5.0000    6.1366    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  7  1  0
 11 12  1  0
 11 13  2  0
 14  4  1  0
 10 15  1  0
  9 16  1  1
  1  4  1  0
 11  6  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040001

> <Synonyms>
LMGP04040001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H](O)CO)OCCCCCCCCCCCCCCCC

> <MMDid>
26863

> <Molecular_Formula>
C38H79O8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.551257

$$$$

  SciTegic01210910592D

 53 61  0  0  0  0            999 V2000
   10.0536    7.3685    0.0000 C   0  0
   10.7702    7.7821    0.0000 C   0  0
   11.4867    7.3685    0.0000 C   0  0
   12.2031    7.7821    0.0000 C   0  0
   12.9197    7.3685    0.0000 C   0  0
   13.6360    7.7821    0.0000 C   0  0
    5.1978    8.6095    0.0000 C   0  0
    5.1978    7.7821    0.0000 C   0  0
    6.0251    7.7821    0.0000 C   0  0
    6.0251    8.6095    0.0000 C   0  0
    6.8525    7.7821    0.0000 C   0  0
    6.8525    8.6095    0.0000 C   0  0
    7.6798    7.7821    0.0000 C   0  0
    7.6798    8.6095    0.0000 C   0  0
    8.5072    7.7821    0.0000 C   0  0
    8.5072    8.6095    0.0000 C   0  0
    9.3344    7.7821    0.0000 C   0  0
    9.3344    8.6095    0.0000 C   0  0
   17.2029    7.3685    0.0000 O   0  0
   18.2168    7.6568    0.0000 P   0  0
   17.8538    7.0276    0.0000 O   0  0
   18.2168    8.4069    0.0000 O   0  0
   16.4904    7.7799    0.0000 C   0  0
   15.0652    7.7786    0.0000 C   0  0
   14.3526    7.3685    0.0000 O   0  0
   15.7777    7.3685    0.0000 C   0  0  1  0  0  0
    8.9173    5.4151    0.0000 C   0  0
    8.2012    6.6561    0.0000 C   0  0
    7.4820    6.2424    0.0000 C   0  0
    7.4820    5.4151    0.0000 C   0  0
    8.2012    5.0000    0.0000 C   0  0
    6.6546    6.2424    0.0000 C   0  0
    6.6546    5.4151    0.0000 C   0  0
    5.8273    6.2424    0.0000 C   0  0
    5.8273    5.4151    0.0000 C   0  0
    5.0000    6.2424    0.0000 C   0  0
    5.0000    5.4151    0.0000 C   0  0
    8.9173    6.2424    0.0000 C   0  0
    9.6340    6.6561    0.0000 C   0  0
   10.3504    6.2424    0.0000 C   0  0
   11.0669    6.6561    0.0000 C   0  0
   11.7834    6.2424    0.0000 C   0  0
   12.5000    6.6561    0.0000 C   0  0
   13.2164    6.2424    0.0000 C   0  0
   13.9330    6.6561    0.0000 C   0  0
   14.6495    6.2424    0.0000 C   0  0
   15.3659    6.6561    0.0000 O   0  0
   18.9669    7.3514    0.0000 O   0  0
   19.6790    6.9402    0.0000 C   0  0
   20.3911    7.3514    0.0000 C   0  0  2  0  0  0
   21.1033    6.9402    0.0000 C   0  0
   20.0540    7.9356    0.0000 O   0  0
   21.8156    7.3512    0.0000 O   0  0
  1 17  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
 25  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 10  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 19 23  1  0
 20 48  1  0
 20 21  1  0
 20 22  2  0
 20 19  1  0
 26 24  1  0
 23 26  1  0
 24 25  1  0
 26 47  1  6
 27 38  1  0
 38 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 31  1  0
 29 32  1  0
 32 33  1  0
 30 33  1  0
 32 34  1  0
 34 35  1  0
 35 33  1  0
 34 36  1  0
 36 37  1  0
 37 35  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 50 52  1  1
 51 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040002

> <Synonyms>
LMGP04040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040002

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26864

> <Molecular_Formula>
C44H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.504307

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    9.3041    7.3700    0.0000 C   0  0
   10.0209    7.7839    0.0000 C   0  0
   10.7377    7.3700    0.0000 C   0  0
   11.4547    7.7839    0.0000 C   0  0
   12.1716    7.3700    0.0000 C   0  0
   12.8884    7.7839    0.0000 C   0  0
   13.6054    7.3700    0.0000 C   0  0
   14.3223    7.7839    0.0000 C   0  0
   17.8911    7.3700    0.0000 O   0  0
   18.9055    7.6584    0.0000 P   0  0
   18.5425    7.0288    0.0000 O   0  0
   18.9055    8.4089    0.0000 O   0  0
   17.1781    7.7816    0.0000 C   0  0
   15.7522    7.7803    0.0000 C   0  0
   15.0392    7.3700    0.0000 O   0  0
   16.4650    7.3700    0.0000 C   0  0  1  0  0  0
    9.6008    5.4153    0.0000 C   0  0
    8.8842    6.6571    0.0000 C   0  0
    8.1646    6.2431    0.0000 C   0  0
    8.1646    5.4153    0.0000 C   0  0
    8.8842    5.0000    0.0000 C   0  0
    7.3367    6.2431    0.0000 C   0  0
    7.3367    5.4153    0.0000 C   0  0
    6.5090    6.2431    0.0000 C   0  0
    6.5090    5.4153    0.0000 C   0  0
    5.6811    6.2431    0.0000 C   0  0
    5.6811    5.4153    0.0000 C   0  0
    9.6008    6.2431    0.0000 C   0  0
   10.3178    6.6571    0.0000 C   0  0
   11.0346    6.2431    0.0000 C   0  0
   11.7516    6.6571    0.0000 C   0  0
   12.4685    6.2431    0.0000 C   0  0
   13.1854    6.6571    0.0000 C   0  0
   13.9023    6.2431    0.0000 C   0  0
   14.6193    6.6571    0.0000 C   0  0
   15.3361    6.2431    0.0000 C   0  0
   16.0530    6.6571    0.0000 O   0  0
   19.6560    7.3528    0.0000 O   0  0
   20.3679    6.9419    0.0000 C   0  0
   21.0794    7.3528    0.0000 C   0  0  2  0  0  0
   21.7912    6.9419    0.0000 C   0  0
   20.7425    7.9367    0.0000 O   0  0
   22.5031    7.3527    0.0000 O   0  0
    7.1507    7.7839    0.0000 C   0  0
    7.8677    7.3700    0.0000 C   0  0
    8.5846    7.7839    0.0000 C   0  0
    5.0000    7.3700    0.0000 C   0  0
    5.7169    7.7839    0.0000 C   0  0
    6.4338    7.3700    0.0000 C   0  0
  2  1  1  0
  1 46  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 15  8  1  0
  9 13  1  0
 10 38  1  0
 10 11  1  0
 10 12  2  0
 10  9  1  0
 16 14  1  0
 13 16  1  0
 14 15  1  0
 16 37  1  6
 17 28  1  0
 28 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 19 22  1  0
 22 23  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 23  1  0
 24 26  1  0
 26 27  1  0
 27 25  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 41 43  1  0
 44 49  1  0
 45 44  1  0
 46 45  1  0
 48 47  1  0
 49 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040003

> <Synonyms>
LMGP04040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040003

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](O)CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26865

> <Molecular_Formula>
C40H75O8P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.519957

$$$$

  SciTegic01210910592D

 55 63  0  0  0  0            999 V2000
    9.8538    7.3689    0.0000 C   0  0
   10.5704    7.7828    0.0000 C   0  0
   11.2869    7.3689    0.0000 C   0  0
   12.0035    7.7828    0.0000 C   0  0
   12.7201    7.3689    0.0000 C   0  0
   13.4368    7.7828    0.0000 C   0  0
   14.1533    7.3689    0.0000 C   0  0
   14.8699    7.7828    0.0000 C   0  0
    5.0000    8.6103    0.0000 C   0  0
    5.0000    7.7828    0.0000 C   0  0
    5.8275    7.7828    0.0000 C   0  0
    5.8275    8.6103    0.0000 C   0  0
    6.6550    7.7828    0.0000 C   0  0
    6.6550    8.6103    0.0000 C   0  0
    7.4824    7.7828    0.0000 C   0  0
    7.4824    8.6103    0.0000 C   0  0
    8.3098    7.7828    0.0000 C   0  0
    8.3098    8.6103    0.0000 C   0  0
    9.1372    7.7828    0.0000 C   0  0
    9.1372    8.6103    0.0000 C   0  0
   18.4372    7.3689    0.0000 O   0  0
   19.4512    7.6574    0.0000 P   0  0
   19.0881    7.0279    0.0000 O   0  0
   19.4512    8.4076    0.0000 O   0  0
   17.7245    7.7805    0.0000 C   0  0
   16.2992    7.7790    0.0000 C   0  0
   15.5865    7.3689    0.0000 O   0  0
   17.0118    7.3689    0.0000 C   0  0  1  0  0  0
   10.1506    5.4152    0.0000 C   0  0
    9.4344    6.6564    0.0000 C   0  0
    8.7150    6.2427    0.0000 C   0  0
    8.7150    5.4152    0.0000 C   0  0
    9.4344    5.0000    0.0000 C   0  0
    7.8877    6.2427    0.0000 C   0  0
    7.8877    5.4152    0.0000 C   0  0
    7.0602    6.2427    0.0000 C   0  0
    7.0602    5.4152    0.0000 C   0  0
    6.2328    6.2427    0.0000 C   0  0
    6.2328    5.4152    0.0000 C   0  0
   10.1506    6.2427    0.0000 C   0  0
   10.8672    6.6564    0.0000 C   0  0
   11.5838    6.2427    0.0000 C   0  0
   12.3004    6.6564    0.0000 C   0  0
   13.0170    6.2427    0.0000 C   0  0
   13.7336    6.6564    0.0000 C   0  0
   14.4501    6.2427    0.0000 C   0  0
   15.1667    6.6564    0.0000 C   0  0
   15.8834    6.2427    0.0000 C   0  0
   16.5999    6.6564    0.0000 O   0  0
   20.2014    7.3518    0.0000 O   0  0
   20.9120    6.9415    0.0000 C   0  0
   21.6225    7.3518    0.0000 C   0  0  2  0  0  0
   22.3332    6.9415    0.0000 C   0  0
   21.2861    7.9347    0.0000 O   0  0
   23.0438    7.3518    0.0000 O   0  0
  1 19  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
 27  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 15 17  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 19 20  1  0
 20 18  1  0
 21 25  1  0
 22 50  1  0
 22 23  1  0
 22 24  2  0
 22 21  1  0
 28 26  1  0
 25 28  1  0
 26 27  1  0
 28 49  1  6
 29 40  1  0
 40 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 31 34  1  0
 34 35  1  0
 32 35  1  0
 34 36  1  0
 36 37  1  0
 37 35  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 52 54  1  1
 53 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040004

> <Synonyms>
LMGP04040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040004

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26866

> <Molecular_Formula>
C46H77O8P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.535607

$$$$

  SciTegic01210910592D

 55 62  0  0  0  0            999 V2000
   18.2176    7.3689    0.0000 O   0  0
   19.2315    7.6571    0.0000 P   0  0
   18.8685    7.0278    0.0000 O   0  0
   19.2315    8.4074    0.0000 O   0  0
   17.5049    7.7803    0.0000 C   0  0
    8.9178    8.6100    0.0000 C   0  0
    8.2015    7.3689    0.0000 C   0  0
    7.4823    7.7826    0.0000 C   0  0
    7.4823    8.6100    0.0000 C   0  0
    8.2015    9.0252    0.0000 C   0  0
    6.6549    7.7826    0.0000 C   0  0
    6.6549    8.6100    0.0000 C   0  0
    5.8275    7.7826    0.0000 C   0  0
    5.8275    8.6100    0.0000 C   0  0
    5.0000    7.7826    0.0000 C   0  0
    5.0000    8.6100    0.0000 C   0  0
    8.9178    7.7826    0.0000 C   0  0
    9.6344    7.3689    0.0000 C   0  0
   10.3510    7.7826    0.0000 C   0  0
   11.0676    7.3689    0.0000 C   0  0
   11.7841    7.7826    0.0000 C   0  0
   12.5006    7.3689    0.0000 C   0  0
   13.2172    7.7826    0.0000 C   0  0
   13.9338    7.3689    0.0000 C   0  0
   14.6504    7.7826    0.0000 C   0  0
   16.0796    7.7790    0.0000 C   0  0
   15.3669    7.3689    0.0000 O   0  0
   16.7922    7.3689    0.0000 C   0  0  1  0  0  0
    9.9313    5.4153    0.0000 C   0  0
    9.2150    6.6563    0.0000 C   0  0
    8.4957    6.2426    0.0000 C   0  0
    8.4957    5.4153    0.0000 C   0  0
    9.2150    5.0000    0.0000 C   0  0
    7.6682    6.2426    0.0000 C   0  0
    7.6682    5.4153    0.0000 C   0  0
    6.8409    6.2426    0.0000 C   0  0
    6.8409    5.4153    0.0000 C   0  0
    6.0134    6.2426    0.0000 C   0  0
    6.0134    5.4153    0.0000 C   0  0
    9.9313    6.2426    0.0000 C   0  0
   10.6478    6.6563    0.0000 C   0  0
   11.3643    6.2426    0.0000 C   0  0
   12.0809    6.6563    0.0000 C   0  0
   12.7975    6.2426    0.0000 C   0  0
   13.5141    6.6563    0.0000 C   0  0
   14.2306    6.2426    0.0000 C   0  0
   14.9471    6.6563    0.0000 C   0  0
   15.6638    6.2426    0.0000 C   0  0
   16.3803    6.6563    0.0000 O   0  0
   19.9817    7.3518    0.0000 O   0  0
   20.6922    6.9414    0.0000 C   0  0
   21.4027    7.3518    0.0000 C   0  0  2  0  0  0
   22.1133    6.9414    0.0000 C   0  0
   21.0664    7.9346    0.0000 O   0  0
   22.8240    7.3516    0.0000 O   0  0
  1  5  1  0
  2 50  1  0
  2  3  1  0
  2  4  2  0
  2  1  1  0
 28 26  1  0
  5 28  1  0
  6 17  1  0
 17  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
  9 12  1  0
 11 13  1  0
 13 14  1  0
 14 12  1  0
 13 15  1  0
 15 16  1  0
 16 14  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 27 25  1  0
 26 27  1  0
 28 49  1  6
 29 40  1  0
 40 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 31 34  1  0
 34 35  1  0
 32 35  1  0
 34 36  1  0
 36 37  1  0
 37 35  1  0
 36 38  1  0
 38 39  1  0
 39 37  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 52 54  1  1
 53 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040005

> <Synonyms>
LMGP04040005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040005

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26867

> <Molecular_Formula>
C46H79O8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.551257

$$$$

  SciTegic01210910592D

 56 64  0  0  0  0            999 V2000
    9.8535    7.3687    0.0000 C   0  0
   10.5701    7.7824    0.0000 C   0  0
   11.2866    7.3687    0.0000 C   0  0
   12.0031    7.7824    0.0000 C   0  0
   12.7196    7.3687    0.0000 C   0  0
   13.4362    7.7824    0.0000 C   0  0
   14.1529    7.3687    0.0000 C   0  0
    5.0000    8.6098    0.0000 C   0  0
    5.0000    7.7824    0.0000 C   0  0
    5.8274    7.7824    0.0000 C   0  0
    5.8274    8.6098    0.0000 C   0  0
    6.6548    7.7824    0.0000 C   0  0
    6.6548    8.6098    0.0000 C   0  0
    7.4821    7.7824    0.0000 C   0  0
    7.4821    8.6098    0.0000 C   0  0
    8.3096    7.7824    0.0000 C   0  0
    8.3096    8.6098    0.0000 C   0  0
    9.1369    7.7824    0.0000 C   0  0
    9.1369    8.6098    0.0000 C   0  0
   18.4364    7.3687    0.0000 O   0  0
   19.4502    7.6570    0.0000 P   0  0
   19.0873    7.0277    0.0000 O   0  0
   19.4502    8.4073    0.0000 O   0  0
   17.7236    7.7801    0.0000 C   0  0
   16.2985    7.7789    0.0000 C   0  0
   15.5859    7.3687    0.0000 O   0  0
   14.8692    7.7824    0.0000 C   0  0
   14.8692    8.6061    0.0000 O   0  0
   17.0110    7.3687    0.0000 C   0  0  1  0  0  0
   10.1504    5.4152    0.0000 C   0  0
    9.4341    6.6563    0.0000 C   0  0
    8.7148    6.2426    0.0000 C   0  0
    8.7148    5.4152    0.0000 C   0  0
    9.4341    5.0000    0.0000 C   0  0
    7.8874    6.2426    0.0000 C   0  0
    7.8874    5.4152    0.0000 C   0  0
    7.0601    6.2426    0.0000 C   0  0
    7.0601    5.4152    0.0000 C   0  0
    6.2326    6.2426    0.0000 C   0  0
    6.2326    5.4152    0.0000 C   0  0
   10.1504    6.2426    0.0000 C   0  0
   10.8670    6.6563    0.0000 C   0  0
   11.5834    6.2426    0.0000 C   0  0
   12.3000    6.6563    0.0000 C   0  0
   13.0165    6.2426    0.0000 C   0  0
   13.7331    6.6563    0.0000 C   0  0
   14.4495    6.2426    0.0000 C   0  0
   15.1661    6.6563    0.0000 C   0  0
   15.8827    6.2426    0.0000 C   0  0
   16.5992    6.6563    0.0000 O   0  0
   20.2005    7.3516    0.0000 O   0  0
   20.9118    6.9410    0.0000 C   0  0
   21.6231    7.3516    0.0000 C   0  0  2  0  0  0
   22.3345    6.9410    0.0000 C   0  0
   21.2863    7.9352    0.0000 O   0  0
   23.0459    7.3515    0.0000 O   0  0
  1 18  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
 27  7  1  0
 26 27  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 18 19  1  0
 19 17  1  0
 20 24  1  0
 21 51  1  0
 21 22  1  0
 21 23  2  0
 21 20  1  0
 29 25  1  0
 24 29  1  0
 25 26  1  0
 27 28  2  0
 29 50  1  6
 30 41  1  0
 41 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 34  1  0
 32 35  1  0
 35 36  1  0
 33 36  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 53 55  1  1
 54 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040006

> <Synonyms>
LMGP04040006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040006

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26868

> <Molecular_Formula>
C46H75O9P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.514872

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   17.6729    6.8782    0.0000 C   0  0  1  0  0  0
   16.9740    7.2805    0.0000 C   0  0
   16.2746    6.8782    0.0000 O   0  0
   17.2688    6.1791    0.0000 O   0  0
   18.3722    7.2818    0.0000 C   0  0
   19.0714    6.8782    0.0000 O   0  0
   20.0662    7.1610    0.0000 P   0  0
   19.7100    6.5436    0.0000 O   0  0
   20.0662    7.8973    0.0000 O   0  0
   16.5641    5.8108    0.0000 C   0  0
   15.8595    6.2170    0.0000 C   0  0
   15.1548    5.8108    0.0000 C   0  0
   14.4502    6.2170    0.0000 C   0  0
   13.7454    5.8108    0.0000 C   0  0
   13.0408    6.2170    0.0000 C   0  0
   12.3362    5.8108    0.0000 C   0  0
   11.6315    6.2170    0.0000 C   0  0
   10.9269    5.8108    0.0000 C   0  0
   10.2222    6.2170    0.0000 C   0  0
    9.5176    5.8108    0.0000 C   0  0
    8.8130    6.2170    0.0000 C   0  0
    8.1082    5.8108    0.0000 C   0  0
    7.4036    6.2170    0.0000 C   0  0
    6.6990    5.8108    0.0000 C   0  0
    5.9943    6.2170    0.0000 C   0  0
   15.5698    7.2809    0.0000 C   0  0
   14.8651    6.8786    0.0000 C   0  0
   14.1605    7.2809    0.0000 C   0  0
   13.4558    6.8786    0.0000 C   0  0
   12.7511    7.2809    0.0000 C   0  0
   12.0465    6.8786    0.0000 C   0  0
   11.3418    7.2809    0.0000 C   0  0
   10.6372    6.8786    0.0000 C   0  0
    9.9326    7.2809    0.0000 C   0  0
    9.2279    6.8786    0.0000 C   0  0
    8.5233    7.2809    0.0000 C   0  0
    7.8187    6.8786    0.0000 C   0  0
    7.1139    7.2809    0.0000 C   0  0
    6.4093    6.8786    0.0000 C   0  0
    5.7046    7.2809    0.0000 C   0  0
    5.0000    6.8786    0.0000 C   0  0
   14.1605    8.0917    0.0000 C   0  0
    5.7046    8.0917    0.0000 C   0  0
    8.5233    8.0917    0.0000 C   0  0
   11.3418    8.0917    0.0000 C   0  0
    6.6991    5.0000    0.0000 C   0  0
    9.5176    5.0000    0.0000 C   0  0
   12.3362    5.0000    0.0000 C   0  0
   15.1548    5.0000    0.0000 C   0  0
   15.3697    6.6129    0.0000 O   0  0
   20.8023    6.8613    0.0000 O   0  0
   21.6333    6.3814    0.0000 C   0  0
   22.4645    6.8613    0.0000 C   0  0  2  0  0  0
   23.2956    6.3814    0.0000 C   0  0
   22.0711    7.5430    0.0000 O   0  0
   24.1268    6.8611    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7 51  1  0
  7  8  1  0
  7  9  2  0
  7  6  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  1  0
 40 43  1  0
 36 44  1  0
 32 45  1  0
 24 46  1  0
 20 47  1  0
 16 48  1  0
 12 49  1  0
 12 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 53 55  1  1
 54 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04040007

> <Synonyms>
LMGP04040007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04040007

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@H](COP(=O)(O)OC[C@@H](O)CO)OCCC(C)(O)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
26869

> <Molecular_Formula>
C46H95O9P

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.671372

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   16.5191    5.7157    0.0000 C   0  0
   15.8035    6.1276    0.0000 C   0  0
   15.0876    5.7157    0.0000 O   0  0
   14.3720    6.1276    0.0000 C   0  0
   14.3720    6.9548    0.0000 O   0  0
   16.1055    5.0000    0.0000 O   0  0
   13.6563    5.7157    0.0000 C   0  0
   17.2350    6.1289    0.0000 C   0  0
   17.9508    5.7157    0.0000 O   0  0
   19.7228    5.6985    0.0000 O   0  0
   20.4386    5.2851    0.0000 C   0  0
   21.1544    5.6985    0.0000 C   0  0  2  0  0  0
   21.8702    5.2851    0.0000 C   0  0
   18.9694    6.0053    0.0000 P   0  0
   18.6046    5.3732    0.0000 O   0  0
   18.9694    6.7588    0.0000 O   0  0
   20.8155    6.2855    0.0000 O   0  0
   22.5861    5.6984    0.0000 O   0  0
   12.9347    6.0783    0.0000 C   0  0
   12.2134    5.6651    0.0000 C   0  0
   11.4920    6.0783    0.0000 C   0  0
   10.7707    5.6651    0.0000 C   0  0
   10.0493    6.0783    0.0000 C   0  0
    9.3280    5.6651    0.0000 C   0  0
    8.6067    6.0783    0.0000 C   0  0
    7.8853    5.6651    0.0000 C   0  0
    7.1640    6.0783    0.0000 C   0  0
    6.4427    5.6651    0.0000 C   0  0
    5.7213    6.0783    0.0000 C   0  0
    5.0000    5.6651    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050001

> <Synonyms>
LMGP04050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050001

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26870

> <Molecular_Formula>
C20H41O9P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.248822

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.9558    5.7154    0.0000 C   0  0
   17.2405    6.1271    0.0000 C   0  0
   16.5249    5.7154    0.0000 O   0  0
   15.8096    6.1271    0.0000 C   0  0
   15.8096    6.9539    0.0000 O   0  0
   17.5423    5.0000    0.0000 O   0  0
   15.0943    5.7154    0.0000 C   0  0
   18.6713    6.1284    0.0000 C   0  0
   19.3868    5.7154    0.0000 O   0  0
   21.1580    5.6982    0.0000 O   0  0
   21.8735    5.2850    0.0000 C   0  0
   22.5890    5.6982    0.0000 C   0  0  2  0  0  0
   23.3045    5.2850    0.0000 C   0  0
   20.4049    6.0048    0.0000 P   0  0
   20.0403    5.3730    0.0000 O   0  0
   20.4049    6.7579    0.0000 O   0  0
   22.2502    6.2849    0.0000 O   0  0
   24.0200    5.6981    0.0000 O   0  0
   14.3730    6.0778    0.0000 C   0  0
   13.6520    5.6648    0.0000 C   0  0
   12.9310    6.0778    0.0000 C   0  0
   12.2100    5.6648    0.0000 C   0  0
   11.4890    6.0778    0.0000 C   0  0
   10.7680    5.6648    0.0000 C   0  0
   10.0470    6.0778    0.0000 C   0  0
    9.3260    5.6648    0.0000 C   0  0
    8.6050    6.0778    0.0000 C   0  0
    7.8840    5.6648    0.0000 C   0  0
    7.1630    6.0778    0.0000 C   0  0
    6.4420    5.6648    0.0000 C   0  0
    5.7210    6.0778    0.0000 C   0  0
    5.0000    5.6648    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050002

> <Synonyms>
LMGP04050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26871

> <Molecular_Formula>
C22H45O9P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.280122

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0728    5.6992    0.0000 C   0  0
   18.3736    6.1016    0.0000 C   0  0
   17.6742    5.6992    0.0000 O   0  0
   16.9750    6.1016    0.0000 C   0  0
   16.9750    6.9098    0.0000 O   0  0
   18.6686    5.0000    0.0000 O   0  0
   16.2759    5.6992    0.0000 C   0  0
   19.7721    6.1029    0.0000 C   0  0
   20.4715    5.6992    0.0000 O   0  0
   22.2026    5.6824    0.0000 O   0  0
   22.9020    5.2786    0.0000 C   0  0
   23.6013    5.6824    0.0000 C   0  0  2  0  0  0
   24.3007    5.2786    0.0000 C   0  0
   21.4666    5.9821    0.0000 P   0  0
   21.1102    5.3646    0.0000 O   0  0
   21.4666    6.7183    0.0000 O   0  0
   23.2702    6.2559    0.0000 O   0  0
   25.0000    5.6823    0.0000 O   0  0
   15.5709    6.0535    0.0000 C   0  0
   14.8662    5.6498    0.0000 C   0  0
   14.1614    6.0535    0.0000 C   0  0
   13.4567    5.6498    0.0000 C   0  0
   12.7520    6.0535    0.0000 C   0  0
   12.0473    5.6498    0.0000 C   0  0
   11.3425    6.0535    0.0000 C   0  0
   10.6378    5.6498    0.0000 C   0  0
    9.9331    6.0535    0.0000 C   0  0
    9.2283    5.6498    0.0000 C   0  0
    8.5236    6.0535    0.0000 C   0  0
    7.8189    5.6498    0.0000 C   0  0
    7.1142    6.0535    0.0000 C   0  0
    6.4095    5.6498    0.0000 C   0  0
    5.7047    6.0535    0.0000 C   0  0
    5.0000    5.6498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050003

> <Synonyms>
LMGP04050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050003

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26872

> <Molecular_Formula>
C24H47O9P

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.295772

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0728    5.6992    0.0000 C   0  0
   18.3736    6.1016    0.0000 C   0  0
   17.6742    5.6992    0.0000 O   0  0
   16.9750    6.1016    0.0000 C   0  0
   16.9750    6.9098    0.0000 O   0  0
   18.6686    5.0000    0.0000 O   0  0
   16.2759    5.6992    0.0000 C   0  0
   19.7721    6.1029    0.0000 C   0  0
   20.4715    5.6992    0.0000 O   0  0
   22.2026    5.6824    0.0000 O   0  0
   22.9020    5.2786    0.0000 C   0  0
   23.6013    5.6824    0.0000 C   0  0  2  0  0  0
   24.3007    5.2786    0.0000 C   0  0
   21.4666    5.9821    0.0000 P   0  0
   21.1102    5.3646    0.0000 O   0  0
   21.4666    6.7183    0.0000 O   0  0
   23.2702    6.2559    0.0000 O   0  0
   25.0000    5.6823    0.0000 O   0  0
   15.5709    6.0535    0.0000 C   0  0
   14.8662    5.6498    0.0000 C   0  0
   14.1614    6.0535    0.0000 C   0  0
   13.4567    5.6498    0.0000 C   0  0
   12.7520    6.0535    0.0000 C   0  0
   12.0473    5.6498    0.0000 C   0  0
   11.3425    6.0535    0.0000 C   0  0
   10.6378    6.0535    0.0000 C   0  0
    9.9331    5.6498    0.0000 C   0  0
    9.2283    6.0535    0.0000 C   0  0
    8.5236    5.6498    0.0000 C   0  0
    7.8189    6.0535    0.0000 C   0  0
    7.1142    5.6498    0.0000 C   0  0
    6.4095    6.0535    0.0000 C   0  0
    5.7047    5.6498    0.0000 C   0  0
    5.0000    6.0535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050004

> <Synonyms>
LMGP04050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050004

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26873

> <Molecular_Formula>
C24H47O9P

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.295772

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0728    5.6992    0.0000 C   0  0
   18.3736    6.1016    0.0000 C   0  0
   17.6742    5.6992    0.0000 O   0  0
   16.9750    6.1016    0.0000 C   0  0
   16.9750    6.9098    0.0000 O   0  0
   18.6686    5.0000    0.0000 O   0  0
   16.2759    5.6992    0.0000 C   0  0
   19.7721    6.1029    0.0000 C   0  0
   20.4715    5.6992    0.0000 O   0  0
   22.2026    5.6824    0.0000 O   0  0
   22.9020    5.2786    0.0000 C   0  0
   23.6013    5.6824    0.0000 C   0  0  2  0  0  0
   24.3007    5.2786    0.0000 C   0  0
   21.4666    5.9821    0.0000 P   0  0
   21.1102    5.3646    0.0000 O   0  0
   21.4666    6.7183    0.0000 O   0  0
   23.2702    6.2559    0.0000 O   0  0
   25.0000    5.6823    0.0000 O   0  0
   15.5709    6.0535    0.0000 C   0  0
   14.8662    5.6498    0.0000 C   0  0
   14.1614    6.0535    0.0000 C   0  0
   13.4567    5.6498    0.0000 C   0  0
   12.7520    6.0535    0.0000 C   0  0
   12.0473    5.6498    0.0000 C   0  0
   11.3425    6.0535    0.0000 C   0  0
   10.6378    5.6498    0.0000 C   0  0
    9.9331    6.0535    0.0000 C   0  0
    9.2283    5.6498    0.0000 C   0  0
    8.5236    6.0535    0.0000 C   0  0
    7.8189    5.6498    0.0000 C   0  0
    7.1142    6.0535    0.0000 C   0  0
    6.4095    5.6498    0.0000 C   0  0
    5.7047    6.0535    0.0000 C   0  0
    5.0000    5.6498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050005

> <Synonyms>
LMGP04050005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26874

> <Molecular_Formula>
C24H49O9P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.311422

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0728    5.6992    0.0000 C   0  0  1  0  0  0
   18.3736    6.1016    0.0000 C   0  0
   17.6742    5.6992    0.0000 O   0  0
   16.9750    6.1016    0.0000 C   0  0
   16.9750    6.9098    0.0000 O   0  0
   18.6686    5.0000    0.0000 O   0  0
   16.2759    5.6992    0.0000 C   0  0
   19.7721    6.1029    0.0000 C   0  0
   20.4715    5.6992    0.0000 O   0  0
   22.2026    5.6824    0.0000 O   0  0
   22.9020    5.2786    0.0000 C   0  0
   23.6013    5.6824    0.0000 C   0  0  2  0  0  0
   24.3007    5.2786    0.0000 C   0  0
   21.4666    5.9821    0.0000 P   0  0
   21.1102    5.3646    0.0000 O   0  0
   21.4666    6.7183    0.0000 O   0  0
   23.2702    6.2559    0.0000 O   0  0
   25.0000    5.6823    0.0000 O   0  0
   15.5709    6.0535    0.0000 C   0  0
   14.8662    5.6498    0.0000 C   0  0
   14.1614    6.0535    0.0000 C   0  0
   13.4567    5.6498    0.0000 C   0  0
   12.7520    6.0535    0.0000 C   0  0
   12.0473    5.6498    0.0000 C   0  0
   11.3425    6.0535    0.0000 C   0  0
   10.6378    6.0535    0.0000 C   0  0
    9.9331    5.6498    0.0000 C   0  0
    9.2283    6.0535    0.0000 C   0  0
    8.5236    5.6498    0.0000 C   0  0
    7.8189    6.0535    0.0000 C   0  0
    7.1142    5.6498    0.0000 C   0  0
    6.4095    6.0535    0.0000 C   0  0
    5.7047    5.6498    0.0000 C   0  0
    5.0000    6.0535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050006

> <Synonyms>
LMGP04050006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050006

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26875

> <Molecular_Formula>
C24H47O9P

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.295772

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   15.8006    5.7159    0.0000 C   0  0  1  0  0  0
   15.0848    6.1278    0.0000 C   0  0
   14.3687    5.7159    0.0000 O   0  0
   13.6529    6.1278    0.0000 C   0  0
   13.6529    6.9554    0.0000 O   0  0
   15.3869    5.0000    0.0000 O   0  0
   12.9371    5.7159    0.0000 C   0  0
   16.5167    6.1291    0.0000 C   0  0
   17.2327    5.7159    0.0000 O   0  0
   19.0052    5.6987    0.0000 O   0  0
   19.7212    5.2852    0.0000 C   0  0
   20.4372    5.6987    0.0000 C   0  0  2  0  0  0
   21.1531    5.2852    0.0000 C   0  0
   18.2516    6.0056    0.0000 P   0  0
   17.8866    5.3732    0.0000 O   0  0
   18.2516    6.7593    0.0000 O   0  0
   20.0982    6.2858    0.0000 O   0  0
   21.8692    5.6986    0.0000 O   0  0
   12.2152    6.0786    0.0000 C   0  0
   11.4937    5.6654    0.0000 C   0  0
   10.7722    6.0786    0.0000 C   0  0
   10.0506    5.6654    0.0000 C   0  0
    9.3291    6.0786    0.0000 C   0  0
    8.6076    5.6654    0.0000 C   0  0
    7.8861    6.0786    0.0000 C   0  0
    7.1645    5.6654    0.0000 C   0  0
    6.4429    6.0786    0.0000 C   0  0
    5.7214    5.6654    0.0000 C   0  0
    5.0000    6.0786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050007

> <Synonyms>
LMGP04050007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050007

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26876

> <Molecular_Formula>
C19H39O9P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.233172

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   17.9561    5.7154    0.0000 C   0  0  1  0  0  0
   17.2408    6.1270    0.0000 C   0  0
   16.5252    5.7154    0.0000 O   0  0
   15.8099    6.1270    0.0000 C   0  0
   15.8099    6.9539    0.0000 O   0  0
   17.5427    5.0000    0.0000 O   0  0
   15.0946    5.7154    0.0000 C   0  0
   18.6717    6.1283    0.0000 C   0  0
   19.3872    5.7154    0.0000 O   0  0
   21.1585    5.6982    0.0000 O   0  0
   21.8739    5.2851    0.0000 C   0  0
   22.5894    5.6982    0.0000 C   0  0  2  0  0  0
   23.3049    5.2851    0.0000 C   0  0
   20.4053    6.0048    0.0000 P   0  0
   20.0407    5.3730    0.0000 O   0  0
   20.4053    6.7579    0.0000 O   0  0
   22.2506    6.2849    0.0000 O   0  0
   24.0204    5.6981    0.0000 O   0  0
   14.3733    6.0778    0.0000 C   0  0
   13.6522    5.6649    0.0000 C   0  0
   12.9312    6.0778    0.0000 C   0  0
   12.2102    5.6649    0.0000 C   0  0
   11.4893    6.0778    0.0000 C   0  0
   10.7682    5.6649    0.0000 C   0  0
   10.0472    6.0778    0.0000 C   0  0
    9.3261    5.6649    0.0000 C   0  0
    8.6051    6.0778    0.0000 C   0  0
    7.8841    5.6649    0.0000 C   0  0
    7.1632    6.0778    0.0000 C   0  0
    6.4421    5.6649    0.0000 C   0  0
    5.7211    6.0778    0.0000 C   0  0
    5.0000    5.6649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050008

> <Synonyms>
LMGP04050008

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26877

> <Molecular_Formula>
C22H45O9P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.280122

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   19.0728    5.6992    0.0000 C   0  0  1  0  0  0
   18.3736    6.1015    0.0000 C   0  0
   17.6742    5.6992    0.0000 O   0  0
   16.9751    6.1015    0.0000 C   0  0
   16.9751    6.9097    0.0000 O   0  0
   18.6687    5.0000    0.0000 O   0  0
   16.2760    5.6992    0.0000 C   0  0
   19.7722    6.1028    0.0000 C   0  0
   20.4715    5.6992    0.0000 O   0  0
   22.2027    5.6824    0.0000 O   0  0
   22.9021    5.2786    0.0000 C   0  0
   23.6014    5.6824    0.0000 C   0  0  2  0  0  0
   24.3007    5.2786    0.0000 C   0  0
   21.4667    5.9820    0.0000 P   0  0
   21.1102    5.3645    0.0000 O   0  0
   21.4667    6.7182    0.0000 O   0  0
   23.2702    6.2558    0.0000 O   0  0
   25.0000    5.6823    0.0000 O   0  0
   15.5709    6.0534    0.0000 C   0  0
   14.8662    5.6498    0.0000 C   0  0
   14.1614    6.0534    0.0000 C   0  0
   13.4567    5.6498    0.0000 C   0  0
   12.7520    6.0534    0.0000 C   0  0
   12.0473    5.6498    0.0000 C   0  0
   11.3425    6.0534    0.0000 C   0  0
   10.6378    5.6498    0.0000 C   0  0
    9.9331    6.0534    0.0000 C   0  0
    9.2283    5.6498    0.0000 C   0  0
    8.5237    6.0534    0.0000 C   0  0
    7.8189    5.6498    0.0000 C   0  0
    7.1142    6.0534    0.0000 C   0  0
    6.4094    5.6498    0.0000 C   0  0
    5.7047    6.0534    0.0000 C   0  0
    5.0000    5.6498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050009

> <Synonyms>
LMGP04050009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26878

> <Molecular_Formula>
C24H49O9P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.311422

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   19.4630    5.6532    0.0000 C   0  0  1  0  0  0
   18.8098    6.0290    0.0000 C   0  0
   18.1565    5.6532    0.0000 O   0  0
   17.5033    6.0290    0.0000 C   0  0
   17.5033    6.7840    0.0000 O   0  0
   19.0854    5.0000    0.0000 O   0  0
   16.8503    5.6532    0.0000 C   0  0
   20.1163    6.0302    0.0000 C   0  0
   20.7696    5.6532    0.0000 O   0  0
   22.3868    5.6374    0.0000 O   0  0
   23.0401    5.2602    0.0000 C   0  0
   23.6934    5.6374    0.0000 C   0  0  2  0  0  0
   24.3467    5.2602    0.0000 C   0  0
   21.6992    5.9174    0.0000 P   0  0
   21.3663    5.3405    0.0000 O   0  0
   21.6992    6.6050    0.0000 O   0  0
   23.3841    6.1731    0.0000 O   0  0
   25.0000    5.6373    0.0000 O   0  0
   16.1916    5.9841    0.0000 C   0  0
   15.5333    5.6070    0.0000 C   0  0
   14.8749    5.9841    0.0000 C   0  0
   14.2165    5.9841    0.0000 C   0  0
   13.5584    5.6070    0.0000 C   0  0
   12.9000    5.9841    0.0000 C   0  0
   12.2416    5.9841    0.0000 C   0  0
   11.5833    5.6070    0.0000 C   0  0
   10.9249    5.9841    0.0000 C   0  0
   10.2666    5.9841    0.0000 C   0  0
    9.6084    5.6070    0.0000 C   0  0
    8.9500    5.9841    0.0000 C   0  0
    8.2916    5.9841    0.0000 C   0  0
    7.6333    5.6070    0.0000 C   0  0
    6.9750    5.9841    0.0000 C   0  0
    6.3166    5.6070    0.0000 C   0  0
    5.6583    5.9841    0.0000 C   0  0
    5.0000    5.6070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 14  9  1  0
 12 17  1  1
 13 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04050010

> <Synonyms>
LMGP04050010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04050010

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO

> <MMDid>
26879

> <Molecular_Formula>
C26H45O9P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.280122

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   17.6642    8.5116    0.0000 O   0  0
   18.6857    8.7604    0.0000 P   0  0
   18.6857    9.5737    0.0000 O   0  0
   18.4759    7.9745    0.0000 O   0  0
   19.4716    8.5506    0.0000 O   0  0
   19.0488    7.4001    0.0000 C   0  0
   18.8407    6.6158    0.0000 C   0  0  2  0  0  0
   19.2473    5.9122    0.0000 C   0  0
   15.1662    6.7655    0.0000 O   0  0
   15.1662    7.5740    0.0000 C   0  0
   15.8811    7.9807    0.0000 O   0  0
   14.1561    9.9026    0.0000 O   0  0
   14.1561    9.0877    0.0000 C   0  0
   14.8806    8.6843    0.0000 O   0  0
   16.2910    8.6843    0.0000 C   0  0  2  0  0  0
   15.5858    9.0877    0.0000 C   0  0
   16.9930    9.0877    0.0000 C   0  0
   18.0548    6.8256    0.0000 O   0  0
   18.7594    5.0000    0.0000 O   0  0
   14.4619    7.9806    0.0000 C   0  0
   13.7576    7.5740    0.0000 C   0  0
   13.0533    7.9806    0.0000 C   0  0
   12.3490    7.5740    0.0000 C   0  0
   11.6447    7.9806    0.0000 C   0  0
   10.9403    7.5740    0.0000 C   0  0
   10.2361    7.9806    0.0000 C   0  0
    9.5318    7.5740    0.0000 C   0  0
    8.8274    7.9806    0.0000 C   0  0
    8.1231    7.5740    0.0000 C   0  0
    7.4188    7.9806    0.0000 C   0  0
    6.7145    7.5740    0.0000 C   0  0
    6.0102    7.9806    0.0000 C   0  0
   13.4517    8.6810    0.0000 C   0  0
   12.7474    9.0877    0.0000 C   0  0
   12.0431    8.6810    0.0000 C   0  0
   11.3388    9.0877    0.0000 C   0  0
   10.6345    8.6810    0.0000 C   0  0
    9.9302    9.0877    0.0000 C   0  0
    9.2259    8.6810    0.0000 C   0  0
    8.5216    9.0877    0.0000 C   0  0
    7.8172    8.6810    0.0000 C   0  0
    7.1129    9.0877    0.0000 C   0  0
    6.4086    8.6810    0.0000 C   0  0
    5.7043    9.0877    0.0000 C   0  0
    5.0000    8.6810    0.0000 C   0  0
   17.8887    6.2795    0.0000 O   0  0
   17.8887    5.4711    0.0000 C   0  0
   17.1843    5.0644    0.0000 C   0  0
   16.4800    5.4711    0.0000 C   0  0
   15.7758    5.0644    0.0000 C   0  0
   15.0714    5.4711    0.0000 C   0  0
   14.3671    5.0644    0.0000 C   0  0
   13.6628    5.4711    0.0000 C   0  0
   12.9585    5.0644    0.0000 C   0  0
   12.2542    5.4711    0.0000 C   0  0
   11.5498    5.0644    0.0000 C   0  0
   10.8455    5.4711    0.0000 C   0  0
   10.1413    5.0644    0.0000 C   0  0
    9.4369    5.4711    0.0000 C   0  0
    8.7326    5.0644    0.0000 C   0  0
  2  3  2  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 16  1  0
 15 16  1  0
 15 17  1  0
  1 17  1  0
  7 18  1  6
  8 19  1  0
 20 10  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 13  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
  4  2  1  0
 46 47  2  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 47 19  1  0
  1  2  1  0
 15 11  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04090001

> <Synonyms>
LMGP04090001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04090001

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26880

> <Molecular_Formula>
C48H93O11P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.645552

$$$$

  SciTegic01210910592D

 72 71  0  0  0  0            999 V2000
   21.7511    8.8750    0.0000 P   0  0
   21.7511    9.6893    0.0000 O   0  0
   21.5409    8.0878    0.0000 O   0  0
   22.5381    8.6647    0.0000 O   0  0
   22.1146    7.5126    0.0000 C   0  0
   21.9063    6.7272    0.0000 C   0  0  2  0  0  0
   22.3134    6.0226    0.0000 C   0  0
   19.9681    5.0000    0.0000 C   0  0
   20.6744    6.2201    0.0000 O   0  0
   20.6744    5.4040    0.0000 C   0  0
   21.3999    5.0000    0.0000 O   0  0
   17.3752    7.9760    0.0000 C   0  0
   18.0910    6.7592    0.0000 O   0  0
   18.0910    7.5688    0.0000 C   0  0
   18.8022    7.9760    0.0000 O   0  0
   16.3635    8.6806    0.0000 C   0  0
   17.0747    9.9008    0.0000 O   0  0
   17.0747    9.0878    0.0000 C   0  0
   17.7955    8.6806    0.0000 O   0  0
   19.2045    8.6806    0.0000 C   0  0  2  0  0  0
   18.5016    9.0878    0.0000 C   0  0
   21.1192    6.9374    0.0000 O   0  0
   19.8989    9.0416    0.0000 C   0  0
   20.5890    8.6431    0.0000 O   0  0
   15.6535    9.0878    0.0000 C   0  0
   14.9433    8.6806    0.0000 C   0  0
   14.2331    9.0878    0.0000 C   0  0
   13.5227    8.6806    0.0000 C   0  0
   12.8125    9.0878    0.0000 C   0  0
   12.1023    8.6806    0.0000 C   0  0
   11.3921    9.0878    0.0000 C   0  0
   10.6819    9.0878    0.0000 C   0  0
    9.9716    8.6806    0.0000 C   0  0
    9.2615    9.0878    0.0000 C   0  0
    8.5512    8.6806    0.0000 C   0  0
    7.8409    9.0878    0.0000 C   0  0
    7.1307    8.6806    0.0000 C   0  0
    6.4204    9.0878    0.0000 C   0  0
    5.7103    8.6806    0.0000 C   0  0
    5.0000    9.0878    0.0000 C   0  0
   16.6655    7.5688    0.0000 C   0  0
   15.9554    7.9760    0.0000 C   0  0
   15.2451    7.5688    0.0000 C   0  0
   14.5350    7.9760    0.0000 C   0  0
   13.8247    7.5688    0.0000 C   0  0
   13.1143    7.9760    0.0000 C   0  0
   12.4042    7.5688    0.0000 C   0  0
   11.6939    7.5688    0.0000 C   0  0
   10.9837    7.9760    0.0000 C   0  0
   10.2735    7.5688    0.0000 C   0  0
    9.5632    7.9760    0.0000 C   0  0
    8.8531    7.5688    0.0000 C   0  0
    8.1428    7.9760    0.0000 C   0  0
    7.4325    7.5688    0.0000 C   0  0
    6.7223    7.9760    0.0000 C   0  0
    6.0121    7.5688    0.0000 C   0  0
   19.2576    5.4040    0.0000 C   0  0
   18.5474    5.0000    0.0000 C   0  0
   17.8371    5.4040    0.0000 C   0  0
   17.1269    5.0000    0.0000 C   0  0
   16.4167    5.4040    0.0000 C   0  0
   15.7065    5.0000    0.0000 C   0  0
   14.9961    5.4040    0.0000 C   0  0
   14.2860    5.4040    0.0000 C   0  0
   13.5757    5.0000    0.0000 C   0  0
   12.8655    5.4040    0.0000 C   0  0
   12.1553    5.0000    0.0000 C   0  0
   11.4450    5.4040    0.0000 C   0  0
   10.7349    5.0000    0.0000 C   0  0
   10.0246    5.4040    0.0000 C   0  0
    9.3142    5.0000    0.0000 C   0  0
    8.6041    5.4040    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
 17 18  2  0
 16 18  1  0
 18 19  1  0
 19 21  1  0
 20 21  1  0
  6 22  1  6
 23 20  1  0
 23 24  1  0
 24  1  1  0
 20 15  1  6
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 12 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
  8 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 11  7  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04090002

> <Synonyms>
LMGP04090002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04090002

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26881

> <Molecular_Formula>
C60H111O11P

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.786402

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   21.4965    8.5494    0.0000 O   0  0
   22.5246    8.7998    0.0000 P   0  0
   22.5246    9.6184    0.0000 O   0  0
   22.3135    8.0089    0.0000 O   0  0
   23.3156    8.5886    0.0000 O   0  0
   22.8901    7.4307    0.0000 C   0  0
   22.6806    6.6413    0.0000 C   0  0  2  0  0  0
   23.0899    5.9332    0.0000 C   0  0
   19.7019    8.0151    0.0000 O   0  0
   17.9657    9.9494    0.0000 O   0  0
   17.9657    9.1292    0.0000 C   0  0
   18.6949    8.7233    0.0000 O   0  0
   20.1144    8.7233    0.0000 C   0  0  1  0  0  0
   19.4047    9.1292    0.0000 C   0  0
   20.8210    9.1292    0.0000 C   0  0
   21.8896    6.8525    0.0000 O   0  0
   22.5988    5.0151    0.0000 O   0  0
   21.7224    6.3029    0.0000 O   0  0
   21.7224    5.4892    0.0000 C   0  0
   17.2947    8.7418    0.0000 C   0  0
   16.6237    9.1292    0.0000 C   0  0
   15.9527    8.7418    0.0000 C   0  0
   15.2817    9.1292    0.0000 C   0  0
   21.0092    5.0774    0.0000 C   0  0
   20.2959    5.4892    0.0000 C   0  0
   19.5826    5.0774    0.0000 C   0  0
   14.4684    9.1292    0.0000 C   0  0
   13.7975    8.7418    0.0000 C   0  0
   13.1264    9.1292    0.0000 C   0  0
   12.2996    9.1292    0.0000 C   0  0
   11.6947    8.6902    0.0000 C   0  0
   11.0238    9.0776    0.0000 C   0  0
   10.2105    9.0776    0.0000 C   0  0
    9.5395    8.6902    0.0000 C   0  0
    8.8685    9.0776    0.0000 C   0  0
    8.0417    9.0776    0.0000 C   0  0
    7.2813    8.6386    0.0000 C   0  0
    6.5208    9.0776    0.0000 C   0  0
    5.7604    8.6386    0.0000 C   0  0
    5.0000    9.0776    0.0000 C   0  0
   18.9977    5.4906    0.0000 C   0  0
   18.1845    5.4906    0.0000 C   0  0
   17.5135    5.1032    0.0000 C   0  0
   16.8424    5.4906    0.0000 C   0  0
   16.0156    5.4906    0.0000 C   0  0
   15.4108    5.0517    0.0000 C   0  0
   14.7398    5.4390    0.0000 C   0  0
   13.9266    5.4390    0.0000 C   0  0
   13.2555    5.0517    0.0000 C   0  0
   12.5845    5.4390    0.0000 C   0  0
   11.7576    5.4390    0.0000 C   0  0
   10.9972    5.0000    0.0000 C   0  0
   10.2368    5.4390    0.0000 C   0  0
    9.4764    5.0000    0.0000 C   0  0
    8.7160    5.4390    0.0000 C   0  0
  2  3  2  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
 10 11  2  0
 11 12  1  0
 12 14  1  0
 13 14  1  0
 13 15  1  0
  1 15  1  0
  7 16  1  6
  8 17  1  0
  4  2  1  0
 18 19  2  0
 19 17  1  0
  1  2  1  0
 13  9  1  1
 20 11  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 19  1  0
 25 24  1  0
 26 25  1  0
 23 27  2  0
 28 27  1  0
 29 28  1  0
 29 30  2  0
 32 31  1  0
 32 33  2  0
 34 33  1  0
 35 34  1  0
 35 36  2  0
 31 30  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 42  2  0
 43 42  1  0
 44 43  1  0
 44 45  2  0
 47 46  1  0
 47 48  2  0
 49 48  1  0
 50 49  1  0
 50 51  2  0
 46 45  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 41 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04100001

> <Synonyms>
LMGP04100001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04100001

> <Canonical_Smiles>
CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](O)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC

> <MMDid>
26882

> <Molecular_Formula>
C44H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.478487

$$$$

  SciTegic01210910592D

 50 53  0  0  0  0            999 V2000
   17.8830    7.3689    0.0000 O   0  0
   18.8969    7.6573    0.0000 P   0  0
   18.5340    7.0279    0.0000 O   0  0
   18.8969    8.4076    0.0000 O   0  0
   17.1702    7.7804    0.0000 C   0  0
    8.5830    7.7827    0.0000 C   0  0
    9.2994    7.3689    0.0000 C   0  0
   10.0162    7.7827    0.0000 C   0  0
   10.7327    7.3689    0.0000 C   0  0
   11.4493    7.7827    0.0000 C   0  0
   12.1659    7.3689    0.0000 C   0  0
   12.8825    7.7827    0.0000 C   0  0
   13.5991    7.3689    0.0000 C   0  0
   15.7450    7.7791    0.0000 C   0  0
   15.0323    7.3689    0.0000 O   0  0
   14.3156    7.7827    0.0000 C   0  0
   14.3156    8.6063    0.0000 O   0  0
   16.4576    7.3689    0.0000 C   0  0  1  0  0  0
    9.5964    5.4153    0.0000 C   0  0
    8.8800    6.6564    0.0000 C   0  0
    8.1607    6.2427    0.0000 C   0  0
    8.1607    5.4153    0.0000 C   0  0
    8.8800    5.0000    0.0000 C   0  0
    7.3333    6.2427    0.0000 C   0  0
    7.3333    5.4153    0.0000 C   0  0
    6.5058    6.2427    0.0000 C   0  0
    6.5058    5.4153    0.0000 C   0  0
    5.6784    6.2427    0.0000 C   0  0
    5.6784    5.4153    0.0000 C   0  0
    9.5964    6.2427    0.0000 C   0  0
   10.3130    6.6564    0.0000 C   0  0
   11.0295    6.2427    0.0000 C   0  0
   11.7462    6.6564    0.0000 C   0  0
   12.4627    6.2427    0.0000 C   0  0
   13.1793    6.6564    0.0000 C   0  0
   13.8959    6.2427    0.0000 C   0  0
   14.6125    6.6564    0.0000 C   0  0
   15.3292    6.2427    0.0000 C   0  0
   16.0457    6.6564    0.0000 O   0  0
    7.8663    7.3689    0.0000 C   0  0
    7.1497    7.7827    0.0000 C   0  0
    6.4331    7.3689    0.0000 C   0  0
    5.7165    7.7827    0.0000 C   0  0
    5.0000    7.3689    0.0000 C   0  0
   19.6472    7.3518    0.0000 O   0  0
   20.3620    6.9390    0.0000 C   0  0
   21.0769    7.3518    0.0000 C   0  0  2  0  0  0
   21.7918    6.9390    0.0000 C   0  0
   20.7385    7.9383    0.0000 O   0  0
   22.5067    7.3516    0.0000 O   0  0
  1  5  1  0
  2 45  1  0
  2  3  1  0
  2  4  2  0
  2  1  1  0
 18 14  1  0
  5 18  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 16 13  1  0
 15 16  1  0
 14 15  1  0
 16 17  2  0
 18 39  1  6
 19 30  1  0
 30 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 23  1  0
 21 24  1  0
 24 25  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 25  1  0
 26 28  1  0
 28 29  1  0
 29 27  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
  6 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 47 49  1  1
 48 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04110001

> <Synonyms>
LMGP04110001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04110001

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
26883

> <Molecular_Formula>
C40H73O9P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.499222

$$$$

  SciTegic01210910592D

 54 62  0  0  0  0            999 V2000
   10.0542    7.3689    0.0000 C   0  0
   10.7707    7.7826    0.0000 C   0  0
   11.4873    7.3689    0.0000 C   0  0
   12.2038    7.7826    0.0000 C   0  0
   12.9205    7.3689    0.0000 C   0  0
    5.1978    8.6101    0.0000 C   0  0
    5.1978    7.7826    0.0000 C   0  0
    6.0252    7.7826    0.0000 C   0  0
    6.0252    8.6101    0.0000 C   0  0
    6.8526    7.7826    0.0000 C   0  0
    6.8526    8.6101    0.0000 C   0  0
    7.6800    7.7826    0.0000 C   0  0
    7.6800    8.6101    0.0000 C   0  0
    8.5075    7.7826    0.0000 C   0  0
    8.5075    8.6101    0.0000 C   0  0
    9.3348    7.7826    0.0000 C   0  0
    9.3348    8.6101    0.0000 C   0  0
   17.2042    7.3689    0.0000 O   0  0
   18.2183    7.6572    0.0000 P   0  0
   17.8552    7.0279    0.0000 O   0  0
   18.2183    8.4074    0.0000 O   0  0
   16.4917    7.7803    0.0000 C   0  0
   15.0663    7.7791    0.0000 C   0  0
   14.3536    7.3689    0.0000 O   0  0
   13.6369    7.7826    0.0000 C   0  0
   13.6369    8.6062    0.0000 O   0  0
   15.7787    7.3689    0.0000 C   0  0  1  0  0  0
    8.9178    5.4152    0.0000 C   0  0
    8.2015    6.6564    0.0000 C   0  0
    7.4822    6.2425    0.0000 C   0  0
    7.4822    5.4152    0.0000 C   0  0
    8.2015    5.0000    0.0000 C   0  0
    6.6548    6.2425    0.0000 C   0  0
    6.6548    5.4152    0.0000 C   0  0
    5.8274    6.2425    0.0000 C   0  0
    5.8274    5.4152    0.0000 C   0  0
    5.0000    6.2425    0.0000 C   0  0
    5.0000    5.4152    0.0000 C   0  0
    8.9178    6.2425    0.0000 C   0  0
    9.6344    6.6564    0.0000 C   0  0
   10.3509    6.2425    0.0000 C   0  0
   11.0675    6.6564    0.0000 C   0  0
   11.7842    6.2425    0.0000 C   0  0
   12.5007    6.6564    0.0000 C   0  0
   13.2173    6.2425    0.0000 C   0  0
   13.9338    6.6564    0.0000 C   0  0
   14.6504    6.2425    0.0000 C   0  0
   15.3669    6.6564    0.0000 O   0  0
   18.9683    7.3517    0.0000 O   0  0
   19.6798    6.9410    0.0000 C   0  0
   20.3910    7.3517    0.0000 C   0  0  2  0  0  0
   21.1026    6.9410    0.0000 C   0  0
   20.0542    7.9353    0.0000 O   0  0
   21.8140    7.3517    0.0000 O   0  0
  1 16  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
 25  5  1  0
 24 25  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 10 12  1  0
 12 13  1  0
 13 11  1  0
 12 14  1  0
 14 15  1  0
 15 13  1  0
 14 16  1  0
 16 17  1  0
 17 15  1  0
 18 22  1  0
 19 49  1  0
 19 20  1  0
 19 21  2  0
 19 18  1  0
 27 23  1  0
 22 27  1  0
 23 24  1  0
 25 26  2  0
 27 48  1  6
 28 39  1  0
 39 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 30 33  1  0
 33 34  1  0
 31 34  1  0
 33 35  1  0
 35 36  1  0
 36 34  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 51 53  1  1
 52 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04110002

> <Synonyms>
LMGP04110002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04110002

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
26884

> <Molecular_Formula>
C44H71O9P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.483572

$$$$

  SciTegic01210910592D

 54 61  0  0  0  0            999 V2000
    9.3376    8.6100    0.0000 C   0  0
    8.6213    7.3689    0.0000 C   0  0
    7.9021    7.7826    0.0000 C   0  0
    7.9021    8.6100    0.0000 C   0  0
    8.6213    9.0252    0.0000 C   0  0
    7.0746    7.7826    0.0000 C   0  0
    7.0746    8.6100    0.0000 C   0  0
    6.2472    7.7826    0.0000 C   0  0
    6.2472    8.6100    0.0000 C   0  0
    5.4198    7.7826    0.0000 C   0  0
    5.4198    8.6100    0.0000 C   0  0
    9.3376    7.7826    0.0000 C   0  0
   10.0542    7.3689    0.0000 C   0  0
   10.7708    7.7826    0.0000 C   0  0
   11.4872    7.3689    0.0000 C   0  0
   12.2039    7.7826    0.0000 C   0  0
   12.9205    7.3689    0.0000 C   0  0
   17.2042    7.3689    0.0000 O   0  0
   18.2181    7.6571    0.0000 P   0  0
   17.8551    7.0278    0.0000 O   0  0
   18.2181    8.4074    0.0000 O   0  0
   16.4915    7.7803    0.0000 C   0  0
   15.0662    7.7791    0.0000 C   0  0
   14.3536    7.3689    0.0000 O   0  0
   13.6369    7.7826    0.0000 C   0  0
   13.6369    8.6063    0.0000 O   0  0
   15.7787    7.3689    0.0000 C   0  0  1  0  0  0
    8.9178    5.4152    0.0000 C   0  0
    8.2015    6.6564    0.0000 C   0  0
    7.4823    6.2427    0.0000 C   0  0
    7.4823    5.4152    0.0000 C   0  0
    8.2015    5.0000    0.0000 C   0  0
    6.6548    6.2427    0.0000 C   0  0
    6.6548    5.4152    0.0000 C   0  0
    5.8275    6.2427    0.0000 C   0  0
    5.8275    5.4152    0.0000 C   0  0
    5.0000    6.2427    0.0000 C   0  0
    5.0000    5.4152    0.0000 C   0  0
    8.9178    6.2427    0.0000 C   0  0
    9.6345    6.6564    0.0000 C   0  0
   10.3510    6.2427    0.0000 C   0  0
   11.0675    6.6564    0.0000 C   0  0
   11.7841    6.2427    0.0000 C   0  0
   12.5007    6.6564    0.0000 C   0  0
   13.2173    6.2427    0.0000 C   0  0
   13.9338    6.6564    0.0000 C   0  0
   14.6504    6.2427    0.0000 C   0  0
   15.3669    6.6564    0.0000 O   0  0
   18.9684    7.3518    0.0000 O   0  0
   19.6798    6.9411    0.0000 C   0  0
   20.3911    7.3518    0.0000 C   0  0  2  0  0  0
   21.1025    6.9411    0.0000 C   0  0
   20.0543    7.9354    0.0000 O   0  0
   21.8140    7.3517    0.0000 O   0  0
  1 12  1  0
 12  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11  9  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 25 17  1  0
 24 25  1  0
 18 22  1  0
 19 49  1  0
 19 20  1  0
 19 21  2  0
 19 18  1  0
 27 23  1  0
 22 27  1  0
 23 24  1  0
 25 26  2  0
 27 48  1  6
 28 39  1  0
 39 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 30 33  1  0
 33 34  1  0
 31 34  1  0
 33 35  1  0
 35 36  1  0
 36 34  1  0
 35 37  1  0
 37 38  1  0
 38 36  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 51 53  1  1
 52 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04110003

> <Synonyms>
LMGP04110003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04110003

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26885

> <Molecular_Formula>
C44H73O9P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.499222

$$$$

  SciTegic01210910592D

 56 63  0  0  0  0            999 V2000
   10.3544    7.7814    0.0000 C   0  0
   11.0707    7.3679    0.0000 C   0  0
   11.7869    7.7814    0.0000 C   0  0
   12.5032    7.3679    0.0000 C   0  0
   13.2196    7.7814    0.0000 C   0  0
   13.9358    7.3679    0.0000 C   0  0
   18.2180    7.3679    0.0000 O   0  0
   19.2315    7.6561    0.0000 P   0  0
   18.8687    7.0270    0.0000 O   0  0
   19.2315    8.4062    0.0000 O   0  0
   17.5055    7.7792    0.0000 C   0  0
   16.0809    7.7778    0.0000 C   0  0
   15.3685    7.3679    0.0000 O   0  0
   14.6521    7.7814    0.0000 C   0  0
   14.6521    8.6048    0.0000 O   0  0
   16.7931    7.3679    0.0000 C   0  0  1  0  0  0
    9.9348    5.4150    0.0000 C   0  0
    9.2188    6.6556    0.0000 C   0  0
    8.4996    6.2422    0.0000 C   0  0
    8.4996    5.4150    0.0000 C   0  0
    9.2188    5.0000    0.0000 C   0  0
    7.6726    6.2422    0.0000 C   0  0
    7.6726    5.4150    0.0000 C   0  0
    6.8455    6.2422    0.0000 C   0  0
    6.8455    5.4150    0.0000 C   0  0
    6.0183    6.2422    0.0000 C   0  0
    6.0183    5.4150    0.0000 C   0  0
    9.9348    6.2422    0.0000 C   0  0
   10.6511    6.6556    0.0000 C   0  0
   11.3673    6.2422    0.0000 C   0  0
   12.0837    6.6556    0.0000 C   0  0
   12.8000    6.2422    0.0000 C   0  0
   13.5162    6.6556    0.0000 C   0  0
   14.2325    6.2422    0.0000 C   0  0
   14.9489    6.6556    0.0000 C   0  0
   15.6652    6.2422    0.0000 C   0  0
   16.3815    6.6556    0.0000 O   0  0
   19.9815    7.3508    0.0000 O   0  0
   20.6926    6.9403    0.0000 C   0  0
   21.4036    7.3508    0.0000 C   0  0  2  0  0  0
   22.1148    6.9403    0.0000 C   0  0
   21.0670    7.9342    0.0000 O   0  0
   22.8260    7.3507    0.0000 O   0  0
    8.9209    8.6100    0.0000 C   0  0
    8.2041    7.3679    0.0000 C   0  0
    7.4842    7.7819    0.0000 C   0  0
    7.4842    8.6100    0.0000 C   0  0
    8.2041    9.0255    0.0000 C   0  0
    6.6562    7.7819    0.0000 C   0  0
    6.6562    8.6100    0.0000 C   0  0
    5.8281    7.7819    0.0000 C   0  0
    5.8281    8.6100    0.0000 C   0  0
    5.0000    7.7819    0.0000 C   0  0
    5.0000    8.6100    0.0000 C   0  0
    8.9209    7.7819    0.0000 C   0  0
    9.6380    7.3679    0.0000 C   0  0
  1 56  1  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
 14  6  1  0
 13 14  1  0
  7 11  1  0
  8 38  1  0
  8  9  1  0
  8 10  2  0
  8  7  1  0
 16 12  1  0
 11 16  1  0
 12 13  1  0
 14 15  2  0
 16 37  1  6
 17 28  1  0
 28 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 19 22  1  0
 22 23  1  0
 20 23  1  0
 22 24  1  0
 24 25  1  0
 25 23  1  0
 24 26  1  0
 26 27  1  0
 27 25  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 40 42  1  1
 41 43  1  0
 44 55  1  0
 55 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 44 48  1  0
 46 49  1  0
 49 50  1  0
 47 50  1  0
 49 51  1  0
 51 52  1  0
 52 50  1  0
 51 53  1  0
 53 54  1  0
 54 52  1  0
 56 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP04110004

> <Synonyms>
LMGP04110004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP04110004

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
26886

> <Molecular_Formula>
C46H77O9P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.530522

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   17.6140    6.8452    0.0000 C   0  0  1  0  0  0
   16.9425    7.2318    0.0000 C   0  0
   16.2708    6.8452    0.0000 O   0  0
   15.5992    7.2318    0.0000 C   0  0
   15.5992    8.0081    0.0000 O   0  0
   17.2259    6.1735    0.0000 O   0  0
   14.9277    6.8452    0.0000 C   0  0
   14.2559    7.2318    0.0000 C   0  0
   13.5844    6.8452    0.0000 C   0  0
   12.9127    7.2318    0.0000 C   0  0
   12.2410    6.8452    0.0000 C   0  0
   11.5696    7.2318    0.0000 C   0  0
   10.8979    6.8452    0.0000 C   0  0
   10.2262    7.2318    0.0000 C   0  0
    9.5546    6.8452    0.0000 C   0  0
    8.8830    7.2318    0.0000 C   0  0
    8.2115    6.8452    0.0000 C   0  0
    7.5397    7.2330    0.0000 C   0  0
    6.8680    6.8452    0.0000 C   0  0
    6.1964    7.2330    0.0000 C   0  0
    5.5246    6.8452    0.0000 C   0  0
   18.2858    7.2330    0.0000 C   0  0
   18.9575    6.8452    0.0000 O   0  0
   20.6812    6.8538    0.0000 O   0  0
   21.3529    6.4661    0.0000 C   0  0
   22.0246    6.8538    0.0000 C   0  0  2  0  0  0
   22.6964    6.4661    0.0000 C   0  0
   19.9742    7.1418    0.0000 P   0  0
   19.6320    6.5487    0.0000 O   0  0
   19.9742    7.8489    0.0000 O   0  0
   16.5223    5.7766    0.0000 C   0  0
   16.5223    5.0000    0.0000 O   0  0
   15.8508    6.1645    0.0000 C   0  0
   15.1792    5.7766    0.0000 C   0  0
   14.5075    6.1645    0.0000 C   0  0
   13.8359    5.7766    0.0000 C   0  0
   13.1642    6.1645    0.0000 C   0  0
   12.4926    5.7766    0.0000 C   0  0
   11.8209    6.1645    0.0000 C   0  0
   11.1494    5.7766    0.0000 C   0  0
   10.3738    5.7766    0.0000 C   0  0
    9.7020    6.1643    0.0000 C   0  0
    9.0303    5.7766    0.0000 C   0  0
    8.3586    6.1643    0.0000 C   0  0
    7.6868    5.7766    0.0000 C   0  0
    7.0151    6.1643    0.0000 C   0  0
    6.3434    5.7766    0.0000 C   0  0
    5.6716    6.1643    0.0000 C   0  0
    5.0000    5.7766    0.0000 C   0  0
   23.3490    6.8453    0.0000 O   0  0
   21.7066    7.4155    0.0000 O   0  0
   25.0000    6.8235    0.0000 O   0  0
   24.2930    7.1114    0.0000 P   0  0
   23.9508    6.5183    0.0000 O   0  0
   24.2930    7.8185    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1  6  1  6
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 24  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 31  6  1  0
 27 50  1  0
 26 51  1  1
 53 52  1  0
 53 54  1  0
 53 55  2  0
 53 50  1  0
 23 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP05010001

> <Synonyms>
LMGP05010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP05010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26887

> <Molecular_Formula>
C40H78O13P2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.491769

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   17.7722    6.8382    0.0000 C   0  0  1  0  0  0
   17.1033    7.2233    0.0000 C   0  0
   16.4341    6.8382    0.0000 O   0  0
   15.7650    7.2233    0.0000 C   0  0
   15.7650    7.9967    0.0000 O   0  0
   17.3855    6.1691    0.0000 O   0  0
   15.0960    6.8382    0.0000 C   0  0
   18.4414    7.2245    0.0000 C   0  0
   19.1106    6.8382    0.0000 O   0  0
   20.7019    6.8093    0.0000 O   0  0
   21.3711    6.4230    0.0000 C   0  0
   22.0403    6.8093    0.0000 C   0  0  2  0  0  0
   22.7095    6.4230    0.0000 C   0  0
   19.9976    7.0960    0.0000 P   0  0
   19.6567    6.5052    0.0000 O   0  0
   19.9976    7.8005    0.0000 O   0  0
   16.6846    5.7736    0.0000 C   0  0
   16.6846    5.0000    0.0000 O   0  0
   16.0156    6.1602    0.0000 C   0  0
   23.3596    6.8007    0.0000 O   0  0
   21.7234    7.3687    0.0000 O   0  0
   15.3274    5.7736    0.0000 C   0  0
   14.6389    6.1602    0.0000 C   0  0
   13.9503    5.7736    0.0000 C   0  0
   13.2619    6.1602    0.0000 C   0  0
   12.5734    5.7736    0.0000 C   0  0
   11.8849    6.1602    0.0000 C   0  0
   11.1964    5.7736    0.0000 C   0  0
   10.5079    6.1602    0.0000 C   0  0
    9.8194    5.7736    0.0000 C   0  0
    9.1309    5.7736    0.0000 C   0  0
    8.4424    6.1602    0.0000 C   0  0
    7.7540    5.7736    0.0000 C   0  0
    7.0655    6.1602    0.0000 C   0  0
    6.3769    5.7736    0.0000 C   0  0
    5.6884    6.1602    0.0000 C   0  0
    5.0000    5.7736    0.0000 C   0  0
   14.4075    7.2245    0.0000 C   0  0
   13.7189    6.8382    0.0000 C   0  0
   13.0304    7.2245    0.0000 C   0  0
   12.3420    6.8382    0.0000 C   0  0
   11.6535    7.2245    0.0000 C   0  0
   10.9650    6.8382    0.0000 C   0  0
   10.2765    7.2245    0.0000 C   0  0
    9.5880    6.8382    0.0000 C   0  0
    8.8995    7.2245    0.0000 C   0  0
    8.2110    6.8382    0.0000 C   0  0
    7.5225    7.2245    0.0000 C   0  0
    6.8341    6.8382    0.0000 C   0  0
    6.1455    7.2245    0.0000 C   0  0
    5.4570    6.8382    0.0000 C   0  0
   25.0000    6.7337    0.0000 O   0  0
   24.2842    7.0251    0.0000 P   0  0
   23.9379    6.4248    0.0000 O   0  0
   24.2842    7.7410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 13 20  1  0
 12 21  1  1
  1  6  1  6
 14  9  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 53 52  1  0
 53 54  1  0
 53 55  2  0
 20 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP05010002

> <Synonyms>
LMGP05010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP05010002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
26888

> <Molecular_Formula>
C40H78O13P2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.491769

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
   17.7607    6.7419    0.0000 C   0  0  1  0  0  0
   17.1267    7.1069    0.0000 C   0  0
   16.4926    6.7419    0.0000 O   0  0
   15.8586    7.1069    0.0000 C   0  0
   15.8586    7.8398    0.0000 O   0  0
   17.3943    6.1079    0.0000 O   0  0
   15.2246    6.7419    0.0000 C   0  0
   18.3949    7.1080    0.0000 C   0  0
   19.0290    6.7419    0.0000 O   0  0
   20.7588    6.7229    0.0000 O   0  0
   20.0913    6.9947    0.0000 P   0  0
   19.7683    6.4348    0.0000 O   0  5
   20.0913    7.6623    0.0000 O   0  0
   16.7300    5.7332    0.0000 C   0  0
   16.7300    5.0000    0.0000 O   0  0
   16.0961    6.0994    0.0000 C   0  0
   23.2235    7.0105    0.0000 C   0  0
   22.0598    7.3213    0.0000 C   0  0
   21.4554    6.2694    0.0000 C   0  0  1  0  0  0
   22.6205    6.5833    0.0000 C   0  0
   23.7873    6.2694    0.0000 C   0  0  1  0  0  0
   24.3888    7.3213    0.0000 C   0  0
   21.3525    7.1318    0.0000 O   0  0
   22.6170    7.5115    0.0000 O   0  0
   23.6506    7.5403    0.0000 O   0  0
   24.5981    6.5353    0.0000 O   0  0
   25.0000    7.1670    0.0000 O   0  0
   15.4572    5.7332    0.0000 C   0  0
   14.8181    6.0994    0.0000 C   0  0
   14.1791    5.7332    0.0000 C   0  0
   13.5400    6.0994    0.0000 C   0  0
   12.9010    5.7332    0.0000 C   0  0
   12.2619    6.0994    0.0000 C   0  0
   11.6229    5.7332    0.0000 C   0  0
   10.9839    5.7332    0.0000 C   0  0
   10.3448    6.0994    0.0000 C   0  0
    9.7058    5.7332    0.0000 C   0  0
    9.0667    6.0994    0.0000 C   0  0
    8.4277    5.7332    0.0000 C   0  0
    7.7886    6.0994    0.0000 C   0  0
    7.1496    5.7332    0.0000 C   0  0
    6.5105    6.0994    0.0000 C   0  0
    5.8716    5.7332    0.0000 C   0  0
   14.5856    7.1069    0.0000 C   0  0
   13.9465    6.7419    0.0000 C   0  0
   13.3075    7.1069    0.0000 C   0  0
   12.6684    6.7419    0.0000 C   0  0
   12.0294    7.1069    0.0000 C   0  0
   11.3903    6.7419    0.0000 C   0  0
   10.7513    7.1069    0.0000 C   0  0
   10.1123    7.1069    0.0000 C   0  0
    9.4732    6.7419    0.0000 C   0  0
    8.8343    7.1069    0.0000 C   0  0
    8.1952    6.7419    0.0000 C   0  0
    7.5562    7.1069    0.0000 C   0  0
    6.9171    6.7419    0.0000 C   0  0
    6.2781    7.1069    0.0000 C   0  0
    5.6390    6.7419    0.0000 C   0  0
    5.0000    7.1069    0.0000 C   0  0
   19.9320    5.3307    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  2  12  -1  60   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP06010002

> <Synonyms>
LMGP06010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP06010002

> <Canonical_Smiles>
[NH4+].CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26889

> <Molecular_Formula>
C45H86NO13P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.583681

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   14.1797    6.7914    0.0000 C   0  0  1  0  0  0
   13.5276    7.1666    0.0000 C   0  0
   12.8756    6.7914    0.0000 O   0  0
   12.2236    7.1666    0.0000 C   0  0
   12.2236    7.9204    0.0000 O   0  0
   13.8028    6.1393    0.0000 O   0  0
   11.5716    6.7914    0.0000 C   0  0
   14.8319    7.1678    0.0000 C   0  0
   15.4839    6.7914    0.0000 O   0  0
   17.2628    6.7718    0.0000 O   0  0
   16.5764    7.0513    0.0000 P   0  0
   16.2442    6.4755    0.0000 O   0  5
   16.5764    7.7378    0.0000 O   0  0
   13.1198    5.7539    0.0000 C   0  0
   13.1198    5.0000    0.0000 O   0  0
   12.4679    6.1306    0.0000 C   0  0
   19.7975    7.0676    0.0000 C   0  0
   18.6007    7.3872    0.0000 C   0  0
   17.9791    6.3054    0.0000 C   0  0  1  0  0  0
   19.1773    6.6283    0.0000 C   0  0
   20.3772    6.3054    0.0000 C   0  0  1  0  0  0
   20.9958    7.3872    0.0000 C   0  0
   17.8734    7.1923    0.0000 O   0  0
   19.1737    7.5827    0.0000 O   0  0
   20.2367    7.6124    0.0000 O   0  0
   21.2110    6.5788    0.0000 O   0  0
   21.6243    7.2285    0.0000 O   0  0
   11.8108    5.7539    0.0000 C   0  0
   11.1536    6.1306    0.0000 C   0  0
   10.4964    5.7539    0.0000 C   0  0
    9.8393    6.1306    0.0000 C   0  0
    9.1821    5.7539    0.0000 C   0  0
    8.5249    6.1306    0.0000 C   0  0
    7.8677    5.7539    0.0000 C   0  0
    7.2106    6.1306    0.0000 C   0  0
    6.5534    5.7539    0.0000 C   0  0
    5.8962    6.1306    0.0000 C   0  0
    5.2391    5.7539    0.0000 C   0  0
   10.9145    7.1666    0.0000 C   0  0
   10.2573    6.7914    0.0000 C   0  0
    9.6001    7.1666    0.0000 C   0  0
    8.9429    6.7914    0.0000 C   0  0
    8.2858    7.1666    0.0000 C   0  0
    7.6286    6.7914    0.0000 C   0  0
    6.9714    7.1666    0.0000 C   0  0
    6.3143    6.7914    0.0000 C   0  0
    5.6572    7.1666    0.0000 C   0  0
    5.0000    6.7914    0.0000 C   0  0
   16.2064    5.7289    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  2  12  -1  49   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP06010003

> <Synonyms>
LMGP06010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP06010003

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
26890

> <Molecular_Formula>
C34H68NO13P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.442831

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
   17.9050    6.7072    0.0000 C   0  0  1  0  0  0
   17.2835    7.0649    0.0000 C   0  0
   16.6620    6.7072    0.0000 O   0  0
   16.0406    7.0649    0.0000 C   0  0
   16.0406    7.7833    0.0000 O   0  0
   17.5458    6.0858    0.0000 O   0  0
   15.4194    6.7072    0.0000 C   0  0
   18.5265    7.0660    0.0000 C   0  0
   19.1479    6.7072    0.0000 O   0  0
   20.8433    6.6886    0.0000 O   0  0
   20.1891    6.9550    0.0000 P   0  0
   19.8725    6.4062    0.0000 O   0  5
   20.1891    7.6093    0.0000 O   0  0
   16.8948    5.7185    0.0000 C   0  0
   16.8948    5.0000    0.0000 O   0  0
   16.2735    6.0775    0.0000 C   0  0
   23.2588    6.9705    0.0000 C   0  0
   22.1184    7.2751    0.0000 C   0  0
   21.5260    6.2441    0.0000 C   0  0  1  0  0  0
   22.6679    6.5518    0.0000 C   0  0
   23.8114    6.2441    0.0000 C   0  0  1  0  0  0
   24.4009    7.2751    0.0000 C   0  0
   21.4252    7.0894    0.0000 O   0  0
   22.6644    7.4614    0.0000 O   0  0
   23.6774    7.4897    0.0000 O   0  0
   24.6061    6.5047    0.0000 O   0  0
   25.0000    7.1238    0.0000 O   0  0
   15.6473    5.7185    0.0000 C   0  0
   15.0210    6.0775    0.0000 C   0  0
   14.3947    5.7185    0.0000 C   0  0
   13.7684    5.7185    0.0000 C   0  0
   13.1420    6.0775    0.0000 C   0  0
   12.5157    5.7185    0.0000 C   0  0
   11.8894    5.7185    0.0000 C   0  0
   11.2631    6.0775    0.0000 C   0  0
   10.6368    5.7185    0.0000 C   0  0
   10.0105    5.7185    0.0000 C   0  0
    9.3842    6.0775    0.0000 C   0  0
    8.7579    5.7185    0.0000 C   0  0
    8.1316    5.7185    0.0000 C   0  0
    7.5052    6.0775    0.0000 C   0  0
    6.8789    5.7185    0.0000 C   0  0
    6.2526    6.0775    0.0000 C   0  0
    5.6263    5.7185    0.0000 C   0  0
    5.0000    6.0775    0.0000 C   0  0
   14.7931    7.0649    0.0000 C   0  0
   14.1668    6.7072    0.0000 C   0  0
   13.5404    7.0649    0.0000 C   0  0
   12.9141    6.7072    0.0000 C   0  0
   12.2878    7.0649    0.0000 C   0  0
   11.6615    6.7072    0.0000 C   0  0
   11.0352    7.0649    0.0000 C   0  0
   10.4089    6.7072    0.0000 C   0  0
    9.7826    7.0649    0.0000 C   0  0
    9.1563    6.7072    0.0000 C   0  0
    8.5300    7.0649    0.0000 C   0  0
    7.9036    6.7072    0.0000 C   0  0
    7.2773    7.0649    0.0000 C   0  0
    6.6510    6.7072    0.0000 C   0  0
    6.0247    7.0649    0.0000 C   0  0
   19.7347    5.6818    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  2  12  -1  61   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP06010004

> <Synonyms>
LMGP06010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP06010004

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26891

> <Molecular_Formula>
C46H84NO13P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.568031

$$$$

  SciTegic01210910592D

 67 66  0  0  0  0            999 V2000
   18.3939    6.5896    0.0000 C   0  0  1  0  0  0
   17.8154    6.9226    0.0000 C   0  0
   17.2368    6.5896    0.0000 O   0  0
   16.6582    6.9226    0.0000 C   0  0
   16.6582    7.5914    0.0000 O   0  0
   18.0596    6.0110    0.0000 O   0  0
   16.0797    6.5896    0.0000 C   0  0
   18.9727    6.9236    0.0000 C   0  0
   19.5513    6.5896    0.0000 O   0  0
   21.1298    6.5722    0.0000 O   0  0
   20.5207    6.8203    0.0000 P   0  0
   20.2259    6.3093    0.0000 O   0  5
   20.5207    7.4294    0.0000 O   0  0
   17.4534    5.6690    0.0000 C   0  0
   17.4534    5.0000    0.0000 O   0  0
   16.8750    6.0032    0.0000 C   0  0
   23.3789    6.8347    0.0000 C   0  0
   22.3170    7.1183    0.0000 C   0  0
   21.7654    6.1584    0.0000 C   0  0  1  0  0  0
   22.8286    6.4448    0.0000 C   0  0
   23.8934    6.1584    0.0000 C   0  0  1  0  0  0
   24.4423    7.1183    0.0000 C   0  0
   21.6716    6.9454    0.0000 O   0  0
   22.8254    7.2918    0.0000 O   0  0
   23.7686    7.3181    0.0000 O   0  0
   24.6332    6.4010    0.0000 O   0  0
   25.0000    6.9774    0.0000 O   0  0
   16.2919    5.6690    0.0000 C   0  0
   15.7087    6.0032    0.0000 C   0  0
   15.1256    6.0032    0.0000 C   0  0
   14.5425    5.6690    0.0000 C   0  0
   13.9593    6.0032    0.0000 C   0  0
   13.3762    6.0032    0.0000 C   0  0
   12.7930    5.6690    0.0000 C   0  0
   12.2099    6.0032    0.0000 C   0  0
   11.6267    6.0032    0.0000 C   0  0
   11.0436    5.6690    0.0000 C   0  0
   10.4604    6.0032    0.0000 C   0  0
    9.8773    6.0032    0.0000 C   0  0
    9.2941    5.6690    0.0000 C   0  0
    8.7110    6.0032    0.0000 C   0  0
    8.1279    6.0032    0.0000 C   0  0
    7.5447    5.6690    0.0000 C   0  0
    6.9616    6.0032    0.0000 C   0  0
    6.3784    6.0032    0.0000 C   0  0
    5.7953    5.6690    0.0000 C   0  0
    5.2122    6.0032    0.0000 C   0  0
   15.4965    6.9226    0.0000 C   0  0
   14.9134    6.5896    0.0000 C   0  0
   14.3302    6.9226    0.0000 C   0  0
   13.7471    6.5896    0.0000 C   0  0
   13.1640    6.9226    0.0000 C   0  0
   12.5808    6.5896    0.0000 C   0  0
   11.9977    6.9226    0.0000 C   0  0
   11.4145    6.5896    0.0000 C   0  0
   10.8314    6.9226    0.0000 C   0  0
   10.2482    6.5896    0.0000 C   0  0
    9.6651    6.9226    0.0000 C   0  0
    9.0820    6.5896    0.0000 C   0  0
    8.4989    6.9226    0.0000 C   0  0
    7.9157    6.5896    0.0000 C   0  0
    7.3326    6.9226    0.0000 C   0  0
    6.7494    6.5896    0.0000 C   0  0
    6.1663    6.9226    0.0000 C   0  0
    5.5831    6.5896    0.0000 C   0  0
    5.0000    6.9226    0.0000 C   0  0
   19.8918    5.3708    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
  7 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  2  12  -1  67   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP06010005

> <Synonyms>
LMGP06010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP06010005

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26892

> <Molecular_Formula>
C52H92NO13P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
969.630631

$$$$

  SciTegic01210910592D

 55 54  0  0  0  0            999 V2000
   17.5218    6.7994    0.0000 C   0  0  1  0  0  0
   16.8668    7.1764    0.0000 C   0  0
   16.2118    6.7994    0.0000 O   0  0
   15.5568    7.1764    0.0000 C   0  0
   15.5568    7.9336    0.0000 O   0  0
   17.1432    6.1445    0.0000 O   0  0
   14.9020    6.7994    0.0000 C   0  0
   18.1769    7.1776    0.0000 C   0  0
   18.8319    6.7994    0.0000 O   0  0
   20.6188    6.7798    0.0000 O   0  0
   19.9293    7.0606    0.0000 P   0  0
   19.5956    6.4822    0.0000 O   0  5
   19.9293    7.7502    0.0000 O   0  0
   16.4571    5.7574    0.0000 C   0  0
   16.4571    5.0000    0.0000 O   0  0
   15.8022    6.1357    0.0000 C   0  0
   23.1649    7.0769    0.0000 C   0  0
   21.9628    7.3979    0.0000 C   0  0
   21.3384    6.3113    0.0000 C   0  0  1  0  0  0
   22.5420    6.6356    0.0000 C   0  0
   23.7473    6.3113    0.0000 C   0  0  1  0  0  0
   24.3686    7.3979    0.0000 C   0  0
   21.2321    7.2022    0.0000 O   0  0
   22.5383    7.5944    0.0000 O   0  0
   23.6060    7.6241    0.0000 O   0  0
   24.5848    6.5859    0.0000 O   0  0
   25.0000    7.2385    0.0000 O   0  0
   15.1422    5.7574    0.0000 C   0  0
   14.4820    6.1357    0.0000 C   0  0
   13.8219    5.7574    0.0000 C   0  0
   13.1618    6.1357    0.0000 C   0  0
   12.5016    5.7574    0.0000 C   0  0
   11.8415    6.1357    0.0000 C   0  0
   11.1814    5.7574    0.0000 C   0  0
   10.5212    5.7574    0.0000 C   0  0
    9.8611    6.1357    0.0000 C   0  0
    9.2010    5.7574    0.0000 C   0  0
    8.5408    6.1357    0.0000 C   0  0
    7.8807    5.7574    0.0000 C   0  0
   14.2418    7.1764    0.0000 C   0  0
   13.5817    6.7994    0.0000 C   0  0
   12.9215    7.1764    0.0000 C   0  0
   12.2614    6.7994    0.0000 C   0  0
   11.6013    7.1764    0.0000 C   0  0
   10.9411    6.7994    0.0000 C   0  0
   10.2810    7.1764    0.0000 C   0  0
    9.6209    6.7994    0.0000 C   0  0
    8.9607    7.1764    0.0000 C   0  0
    8.3006    6.7994    0.0000 C   0  0
    7.6405    7.1764    0.0000 C   0  0
    6.9804    6.7994    0.0000 C   0  0
    6.3203    7.1764    0.0000 C   0  0
    5.6601    6.7994    0.0000 C   0  0
    5.0000    7.1764    0.0000 C   0  0
   19.4067    5.7511    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  12  -1  55   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP06010006

> <Synonyms>
LMGP06010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP06010006

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
26893

> <Molecular_Formula>
C40H78NO13P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.521081

$$$$

  SciTegic01210910592D

 66 64  0  0  0  0            999 V2000
   17.4343    6.6450    0.0000 C   0  0  1  0  0  0
   16.8354    6.9896    0.0000 C   0  0
   16.2367    6.6450    0.0000 O   0  0
   15.6379    6.9896    0.0000 C   0  0
   15.6379    7.6817    0.0000 O   0  0
   17.0881    6.0462    0.0000 O   0  0
   15.0393    6.6450    0.0000 C   0  0
   18.0331    6.9907    0.0000 C   0  0
   18.6318    6.6450    0.0000 O   0  0
   20.2654    6.6270    0.0000 O   0  0
   19.6350    6.8837    0.0000 P   0  0
   19.3301    6.3549    0.0000 O   0  5
   19.6350    7.5141    0.0000 O   0  0
   16.4609    5.6923    0.0000 C   0  0
   16.4609    5.0000    0.0000 O   0  0
   15.8622    6.0382    0.0000 C   0  0
   22.5929    6.8986    0.0000 C   0  0
   21.4939    7.1921    0.0000 C   0  0
   20.9231    6.1988    0.0000 C   0  0  1  0  0  0
   22.0234    6.4952    0.0000 C   0  0
   23.1252    6.1988    0.0000 C   0  0  1  0  0  0
   23.6932    7.1921    0.0000 C   0  0
   20.8260    7.0132    0.0000 O   0  0
   22.0201    7.3717    0.0000 O   0  0
   22.9962    7.3989    0.0000 O   0  0
   23.8909    6.4498    0.0000 O   0  0
   24.2705    7.0463    0.0000 O   0  0
   15.2589    5.6923    0.0000 C   0  0
   14.6554    6.0382    0.0000 C   0  0
   14.0520    5.6923    0.0000 C   0  0
   13.4485    5.6923    0.0000 C   0  0
   12.8451    6.0382    0.0000 C   0  0
   12.2416    5.6923    0.0000 C   0  0
   11.6381    5.6923    0.0000 C   0  0
   11.0347    6.0382    0.0000 C   0  0
   10.4312    5.6923    0.0000 C   0  0
    9.8277    5.6923    0.0000 C   0  0
    9.2243    6.0382    0.0000 C   0  0
    8.6208    5.6923    0.0000 C   0  0
    8.0173    5.6923    0.0000 C   0  0
    7.4139    6.0382    0.0000 C   0  0
    6.8104    5.6923    0.0000 C   0  0
    6.2069    6.0382    0.0000 C   0  0
    5.6035    5.6923    0.0000 C   0  0
    5.0000    6.0382    0.0000 C   0  0
   14.4359    6.9896    0.0000 C   0  0
   13.8324    6.6450    0.0000 C   0  0
   13.2289    6.9896    0.0000 C   0  0
   12.6255    6.6450    0.0000 C   0  0
   12.0220    6.9896    0.0000 C   0  0
   11.4185    6.6450    0.0000 C   0  0
   10.8151    6.9896    0.0000 C   0  0
   10.2116    6.6450    0.0000 C   0  0
    9.6081    6.9896    0.0000 C   0  0
    9.0047    6.6450    0.0000 C   0  0
    8.4012    6.9896    0.0000 C   0  0
    7.7977    6.6450    0.0000 C   0  0
    7.1943    6.9896    0.0000 C   0  0
    6.5908    6.6450    0.0000 C   0  0
    5.9873    6.9896    0.0000 C   0  0
   24.4105    6.1498    0.0000 P   0  0
   24.9022    6.4337    0.0000 O   0  5
   24.4105    5.6939    0.0000 O   0  0
   24.5154    6.5415    0.0000 O   0  0
   19.4578    5.6106    0.0000 N   0  3
   25.0000    5.9407    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 26 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  1  0
M  CHG  4  12  -1  62  -1  65   1  66   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP07010002

> <Synonyms>
LMGP07010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP07010002

> <Canonical_Smiles>
[NH4+].[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26894

> <Molecular_Formula>
C46H88N2O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.560912

$$$$

  SciTegic01210910592D

 66 64  0  0  0  0            999 V2000
   17.2612    6.6221    0.0000 C   0  0  1  0  0  0
   16.6707    6.9619    0.0000 C   0  0
   16.0803    6.6221    0.0000 O   0  0
   15.4898    6.9619    0.0000 C   0  0
   15.4898    7.6444    0.0000 O   0  0
   16.9199    6.0316    0.0000 O   0  0
   14.8996    6.6221    0.0000 C   0  0
   17.8516    6.9630    0.0000 C   0  0
   18.4421    6.6221    0.0000 O   0  0
   20.0529    6.6044    0.0000 O   0  0
   19.4313    6.8574    0.0000 P   0  0
   19.1306    6.3361    0.0000 O   0  5
   19.4313    7.4791    0.0000 O   0  0
   16.3014    5.6827    0.0000 C   0  0
   16.3014    5.0000    0.0000 O   0  0
   15.7111    6.0238    0.0000 C   0  0
   22.3480    6.8722    0.0000 C   0  0
   21.2644    7.1616    0.0000 C   0  0
   20.7016    6.1821    0.0000 C   0  0  1  0  0  0
   21.7864    6.4744    0.0000 C   0  0
   22.8730    6.1821    0.0000 C   0  0  1  0  0  0
   23.4331    7.1616    0.0000 C   0  0
   20.6058    6.9851    0.0000 O   0  0
   21.7831    7.3386    0.0000 O   0  0
   22.7457    7.3655    0.0000 O   0  0
   23.6280    6.4296    0.0000 O   0  0
   24.0022    7.0179    0.0000 O   0  0
   15.1161    5.6827    0.0000 C   0  0
   14.5211    6.0238    0.0000 C   0  0
   13.9260    5.6827    0.0000 C   0  0
   13.3309    5.6827    0.0000 C   0  0
   12.7359    6.0238    0.0000 C   0  0
   12.1408    5.6827    0.0000 C   0  0
   11.5457    5.6827    0.0000 C   0  0
   10.9507    6.0238    0.0000 C   0  0
   10.3556    5.6827    0.0000 C   0  0
    9.7605    5.6827    0.0000 C   0  0
    9.1655    6.0238    0.0000 C   0  0
    8.5704    5.6827    0.0000 C   0  0
    7.9753    5.6827    0.0000 C   0  0
    7.3803    6.0238    0.0000 C   0  0
    6.7852    5.6827    0.0000 C   0  0
    6.1901    6.0238    0.0000 C   0  0
    5.5951    5.6827    0.0000 C   0  0
    5.0000    6.0238    0.0000 C   0  0
   14.3045    6.9619    0.0000 C   0  0
   13.7094    6.6221    0.0000 C   0  0
   13.1144    6.9619    0.0000 C   0  0
   12.5193    6.6221    0.0000 C   0  0
   11.9242    6.9619    0.0000 C   0  0
   11.3292    6.6221    0.0000 C   0  0
   10.7341    6.9619    0.0000 C   0  0
   10.1390    6.6221    0.0000 C   0  0
    9.5440    6.9619    0.0000 C   0  0
    8.9489    6.6221    0.0000 C   0  0
    8.3538    6.9619    0.0000 C   0  0
    7.7588    6.6221    0.0000 C   0  0
    7.1637    6.9619    0.0000 C   0  0
    6.5687    6.6221    0.0000 C   0  0
    5.9736    6.9619    0.0000 C   0  0
   24.4831    7.2955    0.0000 P   0  0
   25.0000    6.9970    0.0000 O   0  5
   24.6106    6.8193    0.0000 O   0  0
   24.4831    7.7580    0.0000 O   0  0
   18.9886    5.1601    0.0000 N   0  3
   24.6937    6.2372    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 27 61  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
M  CHG  4  12  -1  62  -1  65   1  66   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP07010003

> <Synonyms>
LMGP07010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP07010003

> <Canonical_Smiles>
[NH4+].[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)[O-])C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26895

> <Molecular_Formula>
C46H88N2O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.560912

$$$$

  SciTegic01210910592D

 66 64  0  0  0  0            999 V2000
   17.9050    6.7072    0.0000 C   0  0  1  0  0  0
   17.2835    7.0649    0.0000 C   0  0
   16.6620    6.7072    0.0000 O   0  0
   16.0406    7.0649    0.0000 C   0  0
   16.0406    7.7833    0.0000 O   0  0
   17.5458    6.0857    0.0000 O   0  0
   15.4194    6.7072    0.0000 C   0  0
   18.5265    7.0660    0.0000 C   0  0
   19.1479    6.7072    0.0000 O   0  0
   20.8433    6.6886    0.0000 O   0  0
   20.1891    6.9549    0.0000 P   0  0
   19.8725    6.4062    0.0000 O   0  5
   20.1891    7.6093    0.0000 O   0  0
   16.8948    5.7185    0.0000 C   0  0
   16.8948    5.0000    0.0000 O   0  0
   16.2735    6.0775    0.0000 C   0  0
   23.2588    6.9704    0.0000 C   0  0
   22.1184    7.2751    0.0000 C   0  0
   21.5260    6.2441    0.0000 C   0  0  1  0  0  0
   22.6679    6.5517    0.0000 C   0  0
   23.8114    6.2441    0.0000 C   0  0  1  0  0  0
   24.4009    7.2751    0.0000 C   0  0
   21.4252    7.0894    0.0000 O   0  0
   22.6644    7.4614    0.0000 O   0  0
   23.6774    7.4897    0.0000 O   0  0
   24.6061    6.5047    0.0000 O   0  0
   25.0000    7.1238    0.0000 O   0  0
   15.6473    5.7185    0.0000 C   0  0
   15.0210    6.0775    0.0000 C   0  0
   14.3947    5.7185    0.0000 C   0  0
   13.7684    5.7185    0.0000 C   0  0
   13.1420    6.0775    0.0000 C   0  0
   12.5157    5.7185    0.0000 C   0  0
   11.8894    5.7185    0.0000 C   0  0
   11.2631    6.0775    0.0000 C   0  0
   10.6368    5.7185    0.0000 C   0  0
   10.0105    5.7185    0.0000 C   0  0
    9.3842    6.0775    0.0000 C   0  0
    8.7579    5.7185    0.0000 C   0  0
    8.1316    5.7185    0.0000 C   0  0
    7.5052    6.0775    0.0000 C   0  0
    6.8789    5.7185    0.0000 C   0  0
    6.2526    6.0775    0.0000 C   0  0
    5.6263    5.7185    0.0000 C   0  0
    5.0000    6.0775    0.0000 C   0  0
   14.7931    7.0649    0.0000 C   0  0
   14.1668    6.7072    0.0000 C   0  0
   13.5404    7.0649    0.0000 C   0  0
   12.9141    6.7072    0.0000 C   0  0
   12.2878    7.0649    0.0000 C   0  0
   11.6615    6.7072    0.0000 C   0  0
   11.0352    7.0649    0.0000 C   0  0
   10.4089    6.7072    0.0000 C   0  0
    9.7826    7.0649    0.0000 C   0  0
    9.1563    6.7072    0.0000 C   0  0
    8.5300    7.0649    0.0000 C   0  0
    7.9036    6.7072    0.0000 C   0  0
    7.2773    7.0649    0.0000 C   0  0
    6.6510    6.7072    0.0000 C   0  0
    6.0247    7.0649    0.0000 C   0  0
   24.3521    8.0110    0.0000 P   0  0
   24.8961    7.6969    0.0000 O   0  5
   24.4863    7.5099    0.0000 O   0  0
   24.3521    8.4979    0.0000 O   0  0
   24.8456    8.3295    0.0000 N   0  3
   19.7785    5.6351    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
M  CHG  4  12  -1  62  -1  65   1  66   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP07010004

> <Synonyms>
LMGP07010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP07010004

> <Canonical_Smiles>
[NH4+].[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26896

> <Molecular_Formula>
C46H88N2O16P2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.560912

$$$$

  SciTegic01210910592D

 71 68  0  0  0  0            999 V2000
   17.0164    6.5897    0.0000 C   0  0  1  0  0  0
   16.4378    6.9227    0.0000 C   0  0
   15.8591    6.5897    0.0000 O   0  0
   15.2804    6.9227    0.0000 C   0  0
   15.2804    7.5916    0.0000 O   0  0
   16.6820    6.0111    0.0000 O   0  0
   14.7020    6.5897    0.0000 C   0  0
   17.5951    6.9238    0.0000 C   0  0
   18.1738    6.5897    0.0000 O   0  0
   19.7524    6.5723    0.0000 O   0  0
   19.1433    6.8204    0.0000 P   0  0
   18.8485    6.3094    0.0000 O   0  5
   19.1433    7.4296    0.0000 O   0  0
   16.0758    5.6691    0.0000 C   0  0
   16.0758    5.0000    0.0000 O   0  0
   15.4973    6.0033    0.0000 C   0  0
   22.0017    6.8348    0.0000 C   0  0
   20.9397    7.1184    0.0000 C   0  0
   20.3881    6.1586    0.0000 C   0  0  1  0  0  0
   21.4514    6.4449    0.0000 C   0  0
   22.5162    6.1586    0.0000 C   0  0  1  0  0  0
   23.0651    7.1184    0.0000 C   0  0
   20.2943    6.9455    0.0000 O   0  0
   21.4481    7.2921    0.0000 O   0  0
   22.3914    7.3183    0.0000 O   0  0
   23.2561    6.4011    0.0000 O   0  0
   23.6229    6.9776    0.0000 O   0  0
   14.9142    5.6691    0.0000 C   0  0
   14.3310    6.0033    0.0000 C   0  0
   13.7478    5.6691    0.0000 C   0  0
   13.1646    5.6691    0.0000 C   0  0
   12.5814    6.0033    0.0000 C   0  0
   11.9983    5.6691    0.0000 C   0  0
   11.4151    5.6691    0.0000 C   0  0
   10.8319    6.0033    0.0000 C   0  0
   10.2487    5.6691    0.0000 C   0  0
    9.6655    5.6691    0.0000 C   0  0
    9.0823    6.0033    0.0000 C   0  0
    8.4991    5.6691    0.0000 C   0  0
    7.9159    5.6691    0.0000 C   0  0
    7.3328    6.0033    0.0000 C   0  0
    6.7496    5.6691    0.0000 C   0  0
    6.1664    6.0033    0.0000 C   0  0
    5.5832    5.6691    0.0000 C   0  0
    5.0000    6.0033    0.0000 C   0  0
   14.1188    6.9227    0.0000 C   0  0
   13.5356    6.5897    0.0000 C   0  0
   12.9524    6.9227    0.0000 C   0  0
   12.3692    6.5897    0.0000 C   0  0
   11.7860    6.9227    0.0000 C   0  0
   11.2028    6.5897    0.0000 C   0  0
   10.6197    6.9227    0.0000 C   0  0
   10.0365    6.5897    0.0000 C   0  0
    9.4533    6.9227    0.0000 C   0  0
    8.8701    6.5897    0.0000 C   0  0
    8.2869    6.9227    0.0000 C   0  0
    7.7037    6.5897    0.0000 C   0  0
    7.1205    6.9227    0.0000 C   0  0
    6.5373    6.5897    0.0000 C   0  0
    5.9542    6.9227    0.0000 C   0  0
   24.2621    7.4176    0.0000 P   0  0
   24.7686    7.1251    0.0000 O   0  5
   24.3871    6.9510    0.0000 O   0  0
   24.2621    7.8709    0.0000 O   0  0
   24.0012    6.0272    0.0000 P   0  0
   24.5651    6.3526    0.0000 O   0  5
   24.0012    5.5004    0.0000 O   0  0
   24.1588    6.6152    0.0000 O   0  0
   19.0979    5.3486    0.0000 N   0  3
   25.0000    7.9257    0.0000 N   0  3
   24.4236    5.6087    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 65 66  1  0
 65 67  2  0
 65 68  1  0
 26 65  1  0
 27 61  1  0
M  CHG  6  12  -1  62  -1  66  -1  69   1  70   1  71   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP08010001

> <Synonyms>
LMGP08010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP08010001

> <Canonical_Smiles>
[NH4+].[NH4+].[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1C(O)C(O)C(OP(=O)(O)[O-])[C@@H](OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26897

> <Molecular_Formula>
C46H92N3O19P3

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.553793

$$$$

  SciTegic01210910592D

 71 68  0  0  0  0            999 V2000
   17.1828    6.6116    0.0000 C   0  0  1  0  0  0
   16.5962    6.9493    0.0000 C   0  0
   16.0095    6.6116    0.0000 O   0  0
   15.4228    6.9493    0.0000 C   0  0
   15.4228    7.6275    0.0000 O   0  0
   16.8438    6.0250    0.0000 O   0  0
   14.8363    6.6116    0.0000 C   0  0
   17.7696    6.9504    0.0000 C   0  0
   18.3563    6.6116    0.0000 O   0  0
   19.9568    6.5940    0.0000 O   0  0
   19.3392    6.8455    0.0000 P   0  0
   19.0403    6.3275    0.0000 O   0  5
   19.3392    7.4633    0.0000 O   0  0
   16.2292    5.6783    0.0000 C   0  0
   16.2292    5.0000    0.0000 O   0  0
   15.6427    6.0172    0.0000 C   0  0
   22.2371    6.8601    0.0000 C   0  0
   21.1605    7.1478    0.0000 C   0  0
   20.6013    6.1745    0.0000 C   0  0  1  0  0  0
   21.6792    6.4649    0.0000 C   0  0
   22.7588    6.1745    0.0000 C   0  0  1  0  0  0
   23.3153    7.1478    0.0000 C   0  0
   20.5061    6.9724    0.0000 O   0  0
   21.6759    7.3237    0.0000 O   0  0
   22.6323    7.3503    0.0000 O   0  0
   23.5090    6.4205    0.0000 O   0  0
   23.8809    7.0049    0.0000 O   0  0
   15.0515    5.6783    0.0000 C   0  0
   14.4602    6.0172    0.0000 C   0  0
   13.8690    5.6783    0.0000 C   0  0
   13.2777    5.6783    0.0000 C   0  0
   12.6864    6.0172    0.0000 C   0  0
   12.0952    5.6783    0.0000 C   0  0
   11.5039    5.6783    0.0000 C   0  0
   10.9126    6.0172    0.0000 C   0  0
   10.3214    5.6783    0.0000 C   0  0
    9.7301    5.6783    0.0000 C   0  0
    9.1389    6.0172    0.0000 C   0  0
    8.5476    5.6783    0.0000 C   0  0
    7.9563    5.6783    0.0000 C   0  0
    7.3651    6.0172    0.0000 C   0  0
    6.7738    5.6783    0.0000 C   0  0
    6.1825    6.0172    0.0000 C   0  0
    5.5913    5.6783    0.0000 C   0  0
    5.0000    6.0172    0.0000 C   0  0
   14.2451    6.9493    0.0000 C   0  0
   13.6538    6.6116    0.0000 C   0  0
   13.0625    6.9493    0.0000 C   0  0
   12.4713    6.6116    0.0000 C   0  0
   11.8800    6.9493    0.0000 C   0  0
   11.2887    6.6116    0.0000 C   0  0
   10.6975    6.9493    0.0000 C   0  0
   10.1062    6.6116    0.0000 C   0  0
    9.5150    6.9493    0.0000 C   0  0
    8.9237    6.6116    0.0000 C   0  0
    8.3324    6.9493    0.0000 C   0  0
    7.7412    6.6116    0.0000 C   0  0
    7.1499    6.9493    0.0000 C   0  0
    6.5586    6.6116    0.0000 C   0  0
    5.9674    6.9493    0.0000 C   0  0
   23.2692    7.8425    0.0000 P   0  0
   23.7828    7.5460    0.0000 O   0  5
   23.3959    7.3694    0.0000 O   0  0
   23.2692    8.3021    0.0000 O   0  0
   24.0771    6.0924    0.0000 P   0  0
   24.6487    6.4225    0.0000 O   0  5
   24.0771    5.5584    0.0000 O   0  0
   24.2369    6.6886    0.0000 O   0  0
   18.7437    5.2173    0.0000 N   0  3
   23.9187    8.3536    0.0000 N   0  3
   25.0000    5.8301    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
 26 65  1  0
 65 66  1  0
 65 67  2  0
 65 68  1  0
M  CHG  6  12  -1  62  -1  66  -1  69   1  70   1  71   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP08010002

> <Synonyms>
LMGP08010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP08010002

> <Canonical_Smiles>
[NH4+].[NH4+].[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](OP(=O)(O)[O-])C(O)C(OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26898

> <Molecular_Formula>
C46H92N3O19P3

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.553793

$$$$

  SciTegic01210910592D

 71 68  0  0  0  0            999 V2000
   17.1364    6.6056    0.0000 C   0  0  1  0  0  0
   16.5520    6.9419    0.0000 C   0  0
   15.9675    6.6056    0.0000 O   0  0
   15.3831    6.9419    0.0000 C   0  0
   15.3831    7.6175    0.0000 O   0  0
   16.7986    6.0212    0.0000 O   0  0
   14.7989    6.6056    0.0000 C   0  0
   17.7209    6.9430    0.0000 C   0  0
   18.3054    6.6056    0.0000 O   0  0
   19.8998    6.5881    0.0000 O   0  0
   19.2845    6.8386    0.0000 P   0  0
   18.9869    6.3225    0.0000 O   0  5
   19.2845    7.4539    0.0000 O   0  0
   16.1864    5.6758    0.0000 C   0  0
   16.1864    5.0000    0.0000 O   0  0
   15.6021    6.0133    0.0000 C   0  0
   22.1715    6.8531    0.0000 C   0  0
   21.0989    7.1396    0.0000 C   0  0
   20.5418    6.1701    0.0000 C   0  0  1  0  0  0
   21.6157    6.4594    0.0000 C   0  0
   22.6911    6.1701    0.0000 C   0  0  1  0  0  0
   23.2455    7.1396    0.0000 C   0  0
   20.4470    6.9649    0.0000 O   0  0
   21.6124    7.3149    0.0000 O   0  0
   22.5652    7.3414    0.0000 O   0  0
   23.4384    6.4151    0.0000 O   0  0
   23.8090    6.9973    0.0000 O   0  0
   15.0132    5.6758    0.0000 C   0  0
   14.4242    6.0133    0.0000 C   0  0
   13.8352    5.6758    0.0000 C   0  0
   13.2462    5.6758    0.0000 C   0  0
   12.6572    6.0133    0.0000 C   0  0
   12.0682    5.6758    0.0000 C   0  0
   11.4792    5.6758    0.0000 C   0  0
   10.8901    6.0133    0.0000 C   0  0
   10.3011    5.6758    0.0000 C   0  0
    9.7121    5.6758    0.0000 C   0  0
    9.1231    6.0133    0.0000 C   0  0
    8.5341    5.6758    0.0000 C   0  0
    7.9451    5.6758    0.0000 C   0  0
    7.3561    6.0133    0.0000 C   0  0
    6.7670    5.6758    0.0000 C   0  0
    6.1780    6.0133    0.0000 C   0  0
    5.5890    5.6758    0.0000 C   0  0
    5.0000    6.0133    0.0000 C   0  0
   14.2099    6.9419    0.0000 C   0  0
   13.6209    6.6056    0.0000 C   0  0
   13.0319    6.9419    0.0000 C   0  0
   12.4428    6.6056    0.0000 C   0  0
   11.8538    6.9419    0.0000 C   0  0
   11.2648    6.6056    0.0000 C   0  0
   10.6758    6.9419    0.0000 C   0  0
   10.0868    6.6056    0.0000 C   0  0
    9.4978    6.9419    0.0000 C   0  0
    8.9088    6.6056    0.0000 C   0  0
    8.3197    6.9419    0.0000 C   0  0
    7.7307    6.6056    0.0000 C   0  0
    7.1417    6.9419    0.0000 C   0  0
    6.5527    6.6056    0.0000 C   0  0
    5.9637    6.9419    0.0000 C   0  0
   23.1996    7.8317    0.0000 P   0  0
   23.7112    7.5363    0.0000 O   0  5
   23.3259    7.3605    0.0000 O   0  0
   23.1996    8.2896    0.0000 O   0  0
   24.4884    7.2382    0.0000 P   0  0
   25.0000    6.9428    0.0000 O   0  5
   24.6146    6.7670    0.0000 O   0  0
   24.4884    7.6961    0.0000 O   0  0
   24.8489    6.1129    0.0000 N   0  3
   23.8314    8.4644    0.0000 N   0  3
   19.2190    5.6833    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
 65 66  1  0
 65 67  1  0
 65 68  2  0
 27 65  1  0
M  CHG  6  12  -1  62  -1  66  -1  69   1  70   1  71   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP08010003

> <Synonyms>
LMGP08010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP08010003

> <Canonical_Smiles>
[NH4+].[NH4+].[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26899

> <Molecular_Formula>
C46H92N3O19P3

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.553793

$$$$

  SciTegic01210910592D

 72 72  0  0  0  0            999 V2000
   17.1364    6.6056    0.0000 C   0  0  1  0  0  0
   16.5520    6.9419    0.0000 C   0  0
   15.9675    6.6056    0.0000 O   0  0
   15.3831    6.9419    0.0000 C   0  0
   15.3831    7.6175    0.0000 O   0  0
   16.7986    6.0211    0.0000 O   0  0
   14.7989    6.6056    0.0000 C   0  0
   17.7209    6.9430    0.0000 C   0  0
   18.3054    6.6056    0.0000 O   0  0
   19.8998    6.5881    0.0000 O   0  0
   19.2845    6.8385    0.0000 P   0  0
   18.9869    6.3225    0.0000 O   0  0
   19.2845    7.4539    0.0000 O   0  0
   16.1864    5.6757    0.0000 C   0  0
   16.1864    5.0000    0.0000 O   0  0
   15.6021    6.0133    0.0000 C   0  0
   22.1715    6.8530    0.0000 C   0  0
   21.0989    7.1396    0.0000 C   0  0
   20.5418    6.1701    0.0000 C   0  0  1  0  0  0
   21.6157    6.4593    0.0000 C   0  0
   22.6911    6.1701    0.0000 C   0  0  1  0  0  0
   23.2455    7.1396    0.0000 C   0  0
   20.4470    6.9649    0.0000 O   0  0
   21.6124    7.3149    0.0000 O   0  0
   22.5652    7.3414    0.0000 O   0  0
   23.4384    6.4151    0.0000 O   0  0
   23.8090    6.9973    0.0000 O   0  0
   15.0132    5.6757    0.0000 C   0  0
   14.4242    6.0133    0.0000 C   0  0
   13.8352    5.6757    0.0000 C   0  0
   13.2462    5.6757    0.0000 C   0  0
   12.6572    6.0133    0.0000 C   0  0
   12.0682    5.6757    0.0000 C   0  0
   11.4792    5.6757    0.0000 C   0  0
   10.8901    6.0133    0.0000 C   0  0
   10.3011    5.6757    0.0000 C   0  0
    9.7121    5.6757    0.0000 C   0  0
    9.1231    6.0133    0.0000 C   0  0
    8.5341    5.6757    0.0000 C   0  0
    7.9451    5.6757    0.0000 C   0  0
    7.3561    6.0133    0.0000 C   0  0
    6.7670    5.6757    0.0000 C   0  0
    6.1780    6.0133    0.0000 C   0  0
    5.5890    5.6757    0.0000 C   0  0
    5.0000    6.0133    0.0000 C   0  0
   14.2099    6.9419    0.0000 C   0  0
   13.6209    6.6056    0.0000 C   0  0
   13.0319    6.9419    0.0000 C   0  0
   12.4428    6.6056    0.0000 C   0  0
   11.8538    6.9419    0.0000 C   0  0
   11.2648    6.6056    0.0000 C   0  0
   10.6758    6.9419    0.0000 C   0  0
   10.0868    6.6056    0.0000 C   0  0
    9.4978    6.9419    0.0000 C   0  0
    8.9088    6.6056    0.0000 C   0  0
    8.3197    6.9419    0.0000 C   0  0
    7.7307    6.6056    0.0000 C   0  0
    7.1417    6.9419    0.0000 C   0  0
    6.5527    6.6056    0.0000 C   0  0
    5.9637    6.9419    0.0000 C   0  0
   23.1996    7.8317    0.0000 P   0  0
   23.7112    7.5363    0.0000 O   0  0
   23.3259    7.3604    0.0000 O   0  0
   23.1996    8.2896    0.0000 O   0  0
   24.4884    7.2382    0.0000 P   0  0
   25.0000    6.9427    0.0000 O   0  0
   24.6146    6.7670    0.0000 O   0  0
   24.4884    7.6961    0.0000 O   0  0
   24.0384    5.9526    0.0000 P   0  0
   24.6078    6.2814    0.0000 O   0  0
   24.0384    5.4206    0.0000 O   0  0
   24.1975    6.5465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
 65 66  1  0
 65 67  1  0
 65 68  2  0
 27 65  1  0
 69 70  1  0
 69 71  2  0
 69 72  1  0
 26 69  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP09010001

> <Synonyms>
LMGP09010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP09010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26900

> <Molecular_Formula>
C46H84O22P4

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1112.440478

$$$$

  SciTegic01210910592D

 38 36  0  0  0  0            999 V2000
   14.9968    6.9508    0.0000 C   0  0  1  0  0  0
   14.2868    7.3595    0.0000 C   0  0
   13.5765    6.9508    0.0000 O   0  0
   12.8666    7.3595    0.0000 C   0  0
   12.8666    8.1803    0.0000 O   0  0
   14.5864    6.2408    0.0000 O   0  0
   12.1566    6.9508    0.0000 C   0  0
   15.7071    7.3608    0.0000 C   0  0
   16.4172    6.9508    0.0000 O   0  0
   18.1753    6.9337    0.0000 O   0  0
   17.4276    7.2381    0.0000 P   0  0
   17.0659    6.6110    0.0000 O   0  5
   17.4276    7.9858    0.0000 O   0  0
   13.8425    5.8211    0.0000 C   0  0
   13.8425    5.0000    0.0000 O   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4165    5.8211    0.0000 C   0  0
   11.7008    6.2312    0.0000 C   0  0
   10.9851    5.8211    0.0000 C   0  0
   10.2694    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
    8.8380    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
    5.2594    5.8211    0.0000 C   0  0
   11.4414    7.3608    0.0000 C   0  0
   10.7256    6.9508    0.0000 C   0  0
   10.0099    7.3608    0.0000 C   0  0
    9.2942    6.9508    0.0000 C   0  0
    8.5785    7.3608    0.0000 C   0  0
    7.8628    6.9508    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
   16.9493    5.6955    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  2  12  -1  38   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010001

> <Synonyms>
LMGP10010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010001

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)[O-]

> <MMDid>
26901

> <Molecular_Formula>
C28H58NO8P

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.390006

$$$$

  SciTegic01210910592D

 47 45  0  0  0  0            999 V2000
   18.3164    6.9479    0.0000 C   0  0  1  0  0  0
   17.6075    7.3561    0.0000 C   0  0
   16.8984    6.9479    0.0000 O   0  0
   16.1893    7.3561    0.0000 C   0  0
   16.1893    8.1756    0.0000 O   0  0
   17.9066    6.2388    0.0000 O   0  0
   15.4805    6.9479    0.0000 C   0  0
   14.7714    7.3561    0.0000 C   0  0
   14.0625    6.9479    0.0000 C   0  0
   13.3534    7.3561    0.0000 C   0  0
   12.6442    6.9479    0.0000 C   0  0
   11.9354    7.3561    0.0000 C   0  0
   11.2264    6.9479    0.0000 C   0  0
   10.5173    7.3561    0.0000 C   0  0
    9.8083    6.9479    0.0000 C   0  0
    9.0992    7.3561    0.0000 C   0  0
    8.3904    6.9479    0.0000 C   0  0
    7.6812    7.3574    0.0000 C   0  0
    6.9722    6.9479    0.0000 C   0  0
    6.2629    7.3574    0.0000 C   0  0
    5.5539    6.9479    0.0000 C   0  0
   19.0257    7.3574    0.0000 C   0  0
   19.7348    6.9479    0.0000 O   0  0
   21.7070    6.9266    0.0000 O   0  0
   20.9605    7.2305    0.0000 P   0  0
   20.5993    6.6045    0.0000 O   0  5
   20.9605    7.9771    0.0000 O   0  0
   17.1639    5.8197    0.0000 C   0  0
   17.1639    5.0000    0.0000 O   0  0
   16.4550    6.2293    0.0000 C   0  0
   15.7461    5.8197    0.0000 C   0  0
   15.0369    6.2293    0.0000 C   0  0
   14.3280    5.8197    0.0000 C   0  0
   13.6189    6.2293    0.0000 C   0  0
   12.9097    5.8197    0.0000 C   0  0
   12.2009    6.2293    0.0000 C   0  0
   11.4918    5.8197    0.0000 C   0  0
   10.6730    5.8197    0.0000 C   0  0
    9.9638    6.2291    0.0000 C   0  0
    9.2548    5.8197    0.0000 C   0  0
    8.5457    6.2291    0.0000 C   0  0
    7.8364    5.8197    0.0000 C   0  0
    7.1274    6.2291    0.0000 C   0  0
    6.4183    5.8197    0.0000 C   0  0
    5.7091    6.2291    0.0000 C   0  0
    5.0000    5.8197    0.0000 C   0  0
   19.6896    5.7009    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 28  6  1  0
 23 25  1  0
  1  6  1  6
M  CHG  2  26  -1  47   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010002

> <Synonyms>
LMGP10010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010002

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26902

> <Molecular_Formula>
C37H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.515206

$$$$

  SciTegic01210910592D

 50 48  0  0  0  0            999 V2000
   20.2360    6.9600    0.0000 C   0  0  1  0  0  0
   19.5284    7.3673    0.0000 C   0  0
   18.8208    6.9600    0.0000 O   0  0
   19.8270    6.2524    0.0000 O   0  0
   20.9437    7.3686    0.0000 C   0  0
   21.8196    6.9350    0.0000 O   0  0
   23.5234    6.9109    0.0000 O   0  0
   22.7785    7.2143    0.0000 P   0  0
   22.4180    6.5894    0.0000 O   0  5
   22.7785    7.9593    0.0000 O   0  0
   18.1565    7.3511    0.0000 C   0  0
   18.1565    8.1693    0.0000 O   0  0
   17.4491    6.9423    0.0000 C   0  0
   16.7415    7.3511    0.0000 C   0  0
   16.0338    6.9423    0.0000 C   0  0
   15.3262    7.3511    0.0000 C   0  0
   14.6186    6.9423    0.0000 C   0  0
   13.9110    7.3511    0.0000 C   0  0
   13.2034    6.9423    0.0000 C   0  0
   12.4958    7.3511    0.0000 C   0  0
   11.7881    6.9425    0.0000 C   0  0
   11.0805    7.3511    0.0000 C   0  0
   10.3728    6.9425    0.0000 C   0  0
    9.6650    7.3511    0.0000 C   0  0
    8.9574    6.9425    0.0000 C   0  0
    8.2497    7.3511    0.0000 C   0  0
    7.5420    6.9425    0.0000 C   0  0
    6.8342    7.3511    0.0000 C   0  0
   19.0424    5.8180    0.0000 C   0  0
   19.0424    5.0000    0.0000 O   0  0
   18.3349    6.2253    0.0000 C   0  0
   17.6273    5.8180    0.0000 C   0  0
   16.9196    6.2266    0.0000 C   0  0
   16.2119    5.8180    0.0000 C   0  0
   15.3948    5.8180    0.0000 C   0  0
   14.6870    6.2266    0.0000 C   0  0
   13.9793    5.8180    0.0000 C   0  0
   13.1621    5.8180    0.0000 C   0  0
   12.4544    6.2266    0.0000 C   0  0
   11.7468    5.8180    0.0000 C   0  0
   10.9296    5.8180    0.0000 C   0  0
   10.2219    6.2266    0.0000 C   0  0
    9.3557    5.7128    0.0000 C   0  0
    8.5385    5.7128    0.0000 C   0  0
    7.8308    6.1214    0.0000 C   0  0
    7.1231    5.7128    0.0000 C   0  0
    6.4154    6.1214    0.0000 C   0  0
    5.7077    5.7128    0.0000 C   0  0
    5.0000    6.1214    0.0000 C   0  0
   21.6157    5.3679    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  9  1  0
  8  6  1  0
  8 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
 44 45  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 48 49  1  0
 42 43  1  0
  3 11  1  0
  4 29  1  0
  5  6  1  0
M  CHG  2   9  -1  50   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010003

> <Synonyms>
LMGP10010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010003

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26903

> <Molecular_Formula>
C40H74NO8P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.515206

$$$$

  SciTegic01210910592D

 56 54  0  0  0  0            999 V2000
   22.0785    6.8100    0.0000 C   0  0  1  0  0  0
   21.4356    7.1801    0.0000 C   0  0
   20.7925    6.8100    0.0000 O   0  0
   21.7068    6.1670    0.0000 O   0  0
   22.7215    7.1813    0.0000 C   0  0
   23.4519    6.7363    0.0000 O   0  0
   25.0000    6.7144    0.0000 O   0  0
   24.3232    6.9900    0.0000 P   0  0
   24.3232    7.6670    0.0000 O   0  0
   20.8484    5.7431    0.0000 C   0  0
   20.8484    5.0000    0.0000 O   0  0
   20.2055    6.1132    0.0000 C   0  0
   19.5625    5.7431    0.0000 C   0  0
   18.9195    6.1144    0.0000 C   0  0
   18.1770    6.1144    0.0000 C   0  0
   20.2181    7.1654    0.0000 C   0  0
   20.2181    7.9087    0.0000 O   0  0
   23.8413    6.1555    0.0000 O   0  5
   17.5958    5.7789    0.0000 C   0  0
   17.0046    6.1203    0.0000 C   0  0
   16.2621    6.1203    0.0000 C   0  0
   15.6190    5.7490    0.0000 C   0  0
   14.9760    6.1203    0.0000 C   0  0
   14.2335    6.1203    0.0000 C   0  0
   13.5905    5.7490    0.0000 C   0  0
   12.9474    6.1203    0.0000 C   0  0
   12.2049    6.1203    0.0000 C   0  0
   11.5618    5.7490    0.0000 C   0  0
   10.9189    6.1203    0.0000 C   0  0
   10.1764    6.1203    0.0000 C   0  0
    9.5333    5.7490    0.0000 C   0  0
    8.8902    6.1203    0.0000 C   0  0
    8.1477    6.1203    0.0000 C   0  0
    7.5047    5.7490    0.0000 C   0  0
    6.8617    6.1203    0.0000 C   0  0
   19.4573    6.7261    0.0000 C   0  0
   18.6966    7.1654    0.0000 C   0  0
   17.9358    6.7261    0.0000 C   0  0
   17.1751    7.1654    0.0000 C   0  0
   16.4143    6.7261    0.0000 C   0  0
   15.6535    7.1654    0.0000 C   0  0
   14.8927    6.7261    0.0000 C   0  0
   14.1320    7.1654    0.0000 C   0  0
   13.3712    6.7261    0.0000 C   0  0
   12.6105    7.1654    0.0000 C   0  0
   11.8497    6.7261    0.0000 C   0  0
   11.0890    7.1654    0.0000 C   0  0
   10.3282    6.7261    0.0000 C   0  0
    9.5674    7.1654    0.0000 C   0  0
    8.8066    6.7261    0.0000 C   0  0
    8.0459    7.1654    0.0000 C   0  0
    7.2851    6.7261    0.0000 C   0  0
    6.5244    7.1654    0.0000 C   0  0
    5.7636    6.7261    0.0000 C   0  0
    5.0000    7.1670    0.0000 C   0  0
   24.4865    5.2029    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  5  6  1  0
  8 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 36 16  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  1  0
M  CHG  2  18  -1  56   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010004

> <Synonyms>
LMGP10010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010004

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26904

> <Molecular_Formula>
C46H82NO8P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.577806

$$$$

  SciTegic01210910592D

 51 49  0  0  0  0            999 V2000
   19.9059    6.9718    0.0000 C   0  0  1  0  0  0
   19.1882    7.3849    0.0000 C   0  0
   18.4703    6.9718    0.0000 O   0  0
   17.7528    7.3849    0.0000 C   0  0
   17.7528    8.2146    0.0000 O   0  0
   19.4910    6.2541    0.0000 O   0  0
   17.0351    6.9718    0.0000 C   0  0
   20.6238    7.3862    0.0000 C   0  0
   21.3414    6.9718    0.0000 O   0  0
   23.1184    6.9545    0.0000 O   0  0
   22.3628    7.2621    0.0000 P   0  0
   21.9972    6.6284    0.0000 O   0  5
   22.3628    8.0179    0.0000 O   0  0
   18.7392    5.8300    0.0000 C   0  0
   18.7392    5.0000    0.0000 O   0  0
   18.0215    6.2446    0.0000 C   0  0
   17.2977    5.8300    0.0000 C   0  0
   16.5743    6.2445    0.0000 C   0  0
   15.8509    5.8300    0.0000 C   0  0
   15.1276    5.8300    0.0000 C   0  0
   14.4041    6.2445    0.0000 C   0  0
   13.6808    5.8300    0.0000 C   0  0
   12.9573    5.8300    0.0000 C   0  0
   12.2339    6.2445    0.0000 C   0  0
   11.5106    5.8300    0.0000 C   0  0
   10.7871    5.8300    0.0000 C   0  0
   10.0638    6.2445    0.0000 C   0  0
    9.3403    5.8300    0.0000 C   0  0
    8.6170    5.8300    0.0000 C   0  0
    7.8935    6.2445    0.0000 C   0  0
    7.1702    5.8300    0.0000 C   0  0
    6.4468    6.2445    0.0000 C   0  0
    5.7234    5.8300    0.0000 C   0  0
    5.0000    6.2445    0.0000 C   0  0
   16.3120    7.3862    0.0000 C   0  0
   15.5887    6.9718    0.0000 C   0  0
   14.8653    7.3862    0.0000 C   0  0
   14.1419    6.9718    0.0000 C   0  0
   13.4185    7.3862    0.0000 C   0  0
   12.6951    6.9718    0.0000 C   0  0
   11.9717    7.3862    0.0000 C   0  0
   11.2484    6.9718    0.0000 C   0  0
   10.5249    7.3862    0.0000 C   0  0
    9.8015    6.9718    0.0000 C   0  0
    9.0781    7.3862    0.0000 C   0  0
    8.3547    6.9718    0.0000 C   0  0
    7.6313    7.3862    0.0000 C   0  0
    6.9079    6.9718    0.0000 C   0  0
    6.1859    7.3886    0.0000 C   0  0
    5.4639    6.9718    0.0000 C   0  0
   21.3840    5.7040    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 49 48  1  0
 50 49  1  0
M  CHG  2  12  -1  51   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010005

> <Synonyms>
LMGP10010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010005

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26905

> <Molecular_Formula>
C41H76NO8P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.530856

$$$$

  SciTegic01210910592D

 44 42  0  0  0  0            999 V2000
   18.6176    6.9569    0.0000 C   0  0  1  0  0  0
   17.9055    7.3669    0.0000 C   0  0
   17.1930    6.9569    0.0000 O   0  0
   16.4808    7.3669    0.0000 C   0  0
   16.4808    8.1903    0.0000 O   0  0
   18.2059    6.2446    0.0000 O   0  0
   15.7685    6.9569    0.0000 C   0  0
   19.3301    7.3682    0.0000 C   0  0
   20.0425    6.9569    0.0000 O   0  0
   21.8060    6.9398    0.0000 O   0  0
   21.0560    7.2451    0.0000 P   0  0
   20.6932    6.6161    0.0000 O   0  5
   21.0560    7.9951    0.0000 O   0  0
   17.4599    5.8237    0.0000 C   0  0
   17.4599    5.0000    0.0000 O   0  0
   16.7476    6.2352    0.0000 C   0  0
   16.0293    5.8237    0.0000 C   0  0
   15.3114    6.2351    0.0000 C   0  0
   14.5935    5.8237    0.0000 C   0  0
   13.8755    6.2351    0.0000 C   0  0
   13.1576    5.8237    0.0000 C   0  0
   12.4396    6.2351    0.0000 C   0  0
   11.7217    5.8237    0.0000 C   0  0
   11.0037    5.8237    0.0000 C   0  0
   10.2858    6.2351    0.0000 C   0  0
    9.5679    5.8237    0.0000 C   0  0
    8.8499    6.2351    0.0000 C   0  0
    8.1320    5.8237    0.0000 C   0  0
   15.0511    7.3682    0.0000 C   0  0
   14.3332    6.9569    0.0000 C   0  0
   13.6152    7.3682    0.0000 C   0  0
   12.8973    6.9569    0.0000 C   0  0
   12.1793    7.3682    0.0000 C   0  0
   11.4615    6.9569    0.0000 C   0  0
   10.7436    7.3682    0.0000 C   0  0
   10.0256    6.9569    0.0000 C   0  0
    9.3077    7.3682    0.0000 C   0  0
    8.5897    6.9569    0.0000 C   0  0
    7.8718    7.3682    0.0000 C   0  0
    7.1538    6.9569    0.0000 C   0  0
    6.4359    7.3682    0.0000 C   0  0
    5.7180    6.9569    0.0000 C   0  0
    5.0000    7.3682    0.0000 C   0  0
   19.6858    5.2340    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  2  12  -1  44   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010006

> <Synonyms>
LMGP10010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010006

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
26906

> <Molecular_Formula>
C34H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.468256

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   14.9968    6.9508    0.0000 C   0  0
   14.2867    7.3595    0.0000 C   0  0
   13.5765    6.9508    0.0000 O   0  0
   12.8666    7.3595    0.0000 C   0  0
   12.8666    8.1803    0.0000 O   0  0
   14.5863    6.2408    0.0000 O   0  0
   12.1565    6.9508    0.0000 C   0  0
   15.7070    7.3608    0.0000 C   0  0
   16.4172    6.9508    0.0000 O   0  0
   18.1752    6.9337    0.0000 O   0  0
   17.4276    7.2381    0.0000 P   0  0
   17.0659    6.6110    0.0000 O   0  0
   17.4276    7.9858    0.0000 O   0  0
   13.8425    5.8211    0.0000 C   0  0
   13.8425    5.0000    0.0000 O   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4165    5.8211    0.0000 C   0  0
   11.7008    6.2312    0.0000 C   0  0
   10.9851    5.8211    0.0000 C   0  0
   10.2694    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
    8.8380    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6908    5.8211    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
   11.4413    7.3608    0.0000 C   0  0
   10.7256    6.9508    0.0000 C   0  0
   10.0099    7.3608    0.0000 C   0  0
    9.2942    6.9508    0.0000 C   0  0
    8.5785    7.3608    0.0000 C   0  0
    7.8628    6.9508    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010009

> <Synonyms>
LMGP10010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010009

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC

> <MMDid>
26907

> <Molecular_Formula>
C27H53O8P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.347807

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.4284    6.9508    0.0000 C   0  0
   15.7183    7.3596    0.0000 C   0  0
   15.0081    6.9508    0.0000 O   0  0
   14.2981    7.3596    0.0000 C   0  0
   14.2981    8.1804    0.0000 O   0  0
   16.0179    6.2408    0.0000 O   0  0
   13.5881    6.9508    0.0000 C   0  0
   17.1386    7.3609    0.0000 C   0  0
   17.8488    6.9508    0.0000 O   0  0
   19.6068    6.9337    0.0000 O   0  0
   18.8592    7.2381    0.0000 P   0  0
   18.4975    6.6111    0.0000 O   0  0
   18.8592    7.9858    0.0000 O   0  0
   15.2741    5.8211    0.0000 C   0  0
   15.2741    5.0000    0.0000 O   0  0
   14.5640    6.2313    0.0000 C   0  0
   13.8480    5.8211    0.0000 C   0  0
   13.1323    6.2312    0.0000 C   0  0
   12.4166    5.8211    0.0000 C   0  0
   11.7009    6.2312    0.0000 C   0  0
   10.9852    5.8211    0.0000 C   0  0
   10.2695    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
    8.8380    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9752    6.2312    0.0000 C   0  0
   12.8729    7.3609    0.0000 C   0  0
   12.1571    6.9508    0.0000 C   0  0
   11.4414    7.3609    0.0000 C   0  0
   10.7257    6.9508    0.0000 C   0  0
   10.0100    7.3609    0.0000 C   0  0
    9.2943    6.9508    0.0000 C   0  0
    8.5786    7.3609    0.0000 C   0  0
    7.8629    6.9508    0.0000 C   0  0
    7.1471    7.3609    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3609    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010010

> <Synonyms>
LMGP10010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010010

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26908

> <Molecular_Formula>
C31H61O8P

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.410407

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   17.1442    6.9508    0.0000 C   0  0
   16.4341    7.3596    0.0000 C   0  0
   15.7239    6.9508    0.0000 O   0  0
   15.0139    7.3596    0.0000 C   0  0
   15.0139    8.1804    0.0000 O   0  0
   16.7337    6.2408    0.0000 O   0  0
   14.3039    6.9508    0.0000 C   0  0
   17.8544    7.3609    0.0000 C   0  0
   18.5646    6.9508    0.0000 O   0  0
   20.3227    6.9337    0.0000 O   0  0
   19.5750    7.2381    0.0000 P   0  0
   19.2133    6.6111    0.0000 O   0  0
   19.5750    7.9858    0.0000 O   0  0
   15.9899    5.8211    0.0000 C   0  0
   15.9899    5.0000    0.0000 O   0  0
   15.2798    6.2313    0.0000 C   0  0
   14.5638    5.8211    0.0000 C   0  0
   13.8481    6.2312    0.0000 C   0  0
   13.1324    5.8211    0.0000 C   0  0
   12.4166    6.2312    0.0000 C   0  0
   11.7009    5.8211    0.0000 C   0  0
   10.9852    6.2312    0.0000 C   0  0
   10.2695    5.8211    0.0000 C   0  0
    9.5538    6.2312    0.0000 C   0  0
    8.8380    5.8211    0.0000 C   0  0
    8.1223    6.2312    0.0000 C   0  0
    7.4066    5.8211    0.0000 C   0  0
    6.6909    6.2312    0.0000 C   0  0
    5.9752    5.8211    0.0000 C   0  0
   13.5886    7.3609    0.0000 C   0  0
   12.8729    6.9508    0.0000 C   0  0
   12.1572    7.3609    0.0000 C   0  0
   11.4415    6.9508    0.0000 C   0  0
   10.7258    7.3609    0.0000 C   0  0
   10.0100    6.9508    0.0000 C   0  0
    9.2943    7.3609    0.0000 C   0  0
    8.5786    6.9508    0.0000 C   0  0
    7.8629    7.3609    0.0000 C   0  0
    7.1472    6.9508    0.0000 C   0  0
    6.4314    7.3609    0.0000 C   0  0
    5.7157    6.9508    0.0000 C   0  0
    5.0000    7.3609    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010011

> <Synonyms>
LMGP10010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010011

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26909

> <Molecular_Formula>
C33H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.441707

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   17.8600    6.9508    0.0000 C   0  0
   17.1499    7.3596    0.0000 C   0  0
   16.4397    6.9508    0.0000 O   0  0
   15.7297    7.3596    0.0000 C   0  0
   15.7297    8.1804    0.0000 O   0  0
   17.4495    6.2408    0.0000 O   0  0
   15.0196    6.9508    0.0000 C   0  0
   18.5702    7.3609    0.0000 C   0  0
   19.2804    6.9508    0.0000 O   0  0
   21.0385    6.9337    0.0000 O   0  0
   20.2909    7.2381    0.0000 P   0  0
   19.9291    6.6111    0.0000 O   0  0
   20.2909    7.9859    0.0000 O   0  0
   16.7057    5.8211    0.0000 C   0  0
   16.7057    5.0000    0.0000 O   0  0
   15.9956    6.2313    0.0000 C   0  0
   15.2796    5.8211    0.0000 C   0  0
   14.5639    6.2312    0.0000 C   0  0
   13.8481    5.8211    0.0000 C   0  0
   13.1324    6.2312    0.0000 C   0  0
   12.4167    5.8211    0.0000 C   0  0
   11.7010    6.2312    0.0000 C   0  0
   10.9852    5.8211    0.0000 C   0  0
   10.2695    6.2312    0.0000 C   0  0
    9.5538    5.8211    0.0000 C   0  0
    8.8381    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9752    6.2312    0.0000 C   0  0
   14.3044    7.3609    0.0000 C   0  0
   13.5887    6.9508    0.0000 C   0  0
   12.8730    7.3609    0.0000 C   0  0
   12.1572    6.9508    0.0000 C   0  0
   11.4415    7.3609    0.0000 C   0  0
   10.7258    6.9508    0.0000 C   0  0
   10.0101    7.3609    0.0000 C   0  0
    9.2943    6.9508    0.0000 C   0  0
    8.5786    7.3609    0.0000 C   0  0
    7.8629    6.9508    0.0000 C   0  0
    7.1472    7.3609    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3609    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010012

> <Synonyms>
LMGP10010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
26910

> <Molecular_Formula>
C35H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.473007

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.2916    6.9509    0.0000 C   0  0
   18.5815    7.3596    0.0000 C   0  0
   17.8713    6.9509    0.0000 O   0  0
   17.1613    7.3596    0.0000 C   0  0
   17.1613    8.1804    0.0000 O   0  0
   18.8811    6.2408    0.0000 O   0  0
   16.4512    6.9509    0.0000 C   0  0
   20.0019    7.3609    0.0000 C   0  0
   20.7120    6.9509    0.0000 O   0  0
   22.4701    6.9338    0.0000 O   0  0
   21.7225    7.2382    0.0000 P   0  0
   21.3607    6.6111    0.0000 O   0  0
   21.7225    7.9859    0.0000 O   0  0
   18.1373    5.8211    0.0000 C   0  0
   18.1373    5.0000    0.0000 O   0  0
   17.4272    6.2314    0.0000 C   0  0
   16.7112    5.8211    0.0000 C   0  0
   15.9954    6.2313    0.0000 C   0  0
   15.2797    5.8211    0.0000 C   0  0
   14.5640    6.2313    0.0000 C   0  0
   13.8482    5.8211    0.0000 C   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4168    5.8211    0.0000 C   0  0
   11.7010    6.2313    0.0000 C   0  0
   10.9853    5.8211    0.0000 C   0  0
   10.2696    6.2313    0.0000 C   0  0
    9.5538    5.8211    0.0000 C   0  0
    8.8381    6.2313    0.0000 C   0  0
    8.1224    5.8211    0.0000 C   0  0
    7.4066    6.2313    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9752    6.2313    0.0000 C   0  0
   15.7360    7.3609    0.0000 C   0  0
   15.0203    6.9509    0.0000 C   0  0
   14.3045    7.3609    0.0000 C   0  0
   13.5888    6.9509    0.0000 C   0  0
   12.8731    7.3609    0.0000 C   0  0
   12.1573    6.9509    0.0000 C   0  0
   11.4416    7.3609    0.0000 C   0  0
   10.7259    6.9509    0.0000 C   0  0
   10.0101    7.3609    0.0000 C   0  0
    9.2944    6.9509    0.0000 C   0  0
    8.5787    7.3609    0.0000 C   0  0
    7.8629    6.9509    0.0000 C   0  0
    7.1472    7.3609    0.0000 C   0  0
    6.4315    6.9509    0.0000 C   0  0
    5.7157    7.3609    0.0000 C   0  0
    5.0000    6.9509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010013

> <Synonyms>
LMGP10010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26911

> <Molecular_Formula>
C39H77O8P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.535607

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.4509    6.9726    0.0000 C   0  0
   18.7330    7.3859    0.0000 C   0  0
   18.0148    6.9726    0.0000 O   0  0
   17.2969    7.3859    0.0000 C   0  0
   17.2969    8.2159    0.0000 O   0  0
   19.0359    6.2546    0.0000 O   0  0
   16.5789    6.9726    0.0000 C   0  0
   20.1691    7.3872    0.0000 C   0  0
   20.8872    6.9726    0.0000 O   0  0
   22.6649    6.9553    0.0000 O   0  0
   21.9089    7.2631    0.0000 P   0  0
   21.5432    6.6291    0.0000 O   0  0
   21.9089    8.0192    0.0000 O   0  0
   18.2837    5.8303    0.0000 C   0  0
   18.2837    5.0000    0.0000 O   0  0
   17.5658    6.2451    0.0000 C   0  0
   16.8418    5.8303    0.0000 C   0  0
   16.1180    6.2450    0.0000 C   0  0
   15.3943    5.8303    0.0000 C   0  0
   14.6706    6.2450    0.0000 C   0  0
   13.9469    5.8303    0.0000 C   0  0
   13.2232    6.2450    0.0000 C   0  0
   12.4995    5.8303    0.0000 C   0  0
   11.7758    5.8303    0.0000 C   0  0
   11.0520    6.2450    0.0000 C   0  0
   10.3283    5.8303    0.0000 C   0  0
    9.6046    5.8303    0.0000 C   0  0
    8.8809    6.2450    0.0000 C   0  0
    8.1572    5.8303    0.0000 C   0  0
    7.4335    6.2450    0.0000 C   0  0
    6.7098    5.8303    0.0000 C   0  0
    5.9861    6.2450    0.0000 C   0  0
   15.8557    7.3872    0.0000 C   0  0
   15.1320    6.9726    0.0000 C   0  0
   14.4083    7.3872    0.0000 C   0  0
   13.6846    6.9726    0.0000 C   0  0
   12.9608    7.3872    0.0000 C   0  0
   12.2371    6.9726    0.0000 C   0  0
   11.5134    7.3872    0.0000 C   0  0
   10.7897    7.3872    0.0000 C   0  0
   10.0660    6.9726    0.0000 C   0  0
    9.3423    7.3872    0.0000 C   0  0
    8.6186    7.3872    0.0000 C   0  0
    7.8949    6.9726    0.0000 C   0  0
    7.1711    7.3872    0.0000 C   0  0
    6.4474    6.9726    0.0000 C   0  0
    5.7237    7.3872    0.0000 C   0  0
    5.0000    6.9726    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010014

> <Synonyms>
LMGP10010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010014

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
26912

> <Molecular_Formula>
C39H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.473007

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.5319    6.9837    0.0000 C   0  0
   18.8099    7.3993    0.0000 C   0  0
   18.0877    6.9837    0.0000 O   0  0
   17.3658    7.3993    0.0000 C   0  0
   17.3658    8.2339    0.0000 O   0  0
   19.1146    6.2617    0.0000 O   0  0
   16.6438    6.9837    0.0000 C   0  0
   20.2542    7.4006    0.0000 C   0  0
   20.9763    6.9837    0.0000 O   0  0
   22.7640    6.9663    0.0000 O   0  0
   22.0037    7.2758    0.0000 P   0  0
   21.6359    6.6382    0.0000 O   0  0
   22.0037    8.0361    0.0000 O   0  0
   18.3582    5.8349    0.0000 C   0  0
   18.3582    5.0000    0.0000 O   0  0
   17.6362    6.2521    0.0000 C   0  0
   16.9081    5.8349    0.0000 C   0  0
   16.1804    6.2520    0.0000 C   0  0
   15.4526    5.8349    0.0000 C   0  0
   14.7248    6.2520    0.0000 C   0  0
   13.9971    5.8349    0.0000 C   0  0
   13.2693    6.2520    0.0000 C   0  0
   12.5415    5.8349    0.0000 C   0  0
   11.8137    5.8349    0.0000 C   0  0
   11.0860    6.2520    0.0000 C   0  0
   10.3582    5.8349    0.0000 C   0  0
    9.6304    5.8349    0.0000 C   0  0
    8.9027    6.2520    0.0000 C   0  0
    8.1749    5.8349    0.0000 C   0  0
    7.4471    5.8349    0.0000 C   0  0
    6.7194    6.2520    0.0000 C   0  0
    5.9916    5.8349    0.0000 C   0  0
   15.9166    7.4006    0.0000 C   0  0
   15.1888    6.9837    0.0000 C   0  0
   14.4610    7.4006    0.0000 C   0  0
   13.7332    6.9837    0.0000 C   0  0
   13.0055    7.4006    0.0000 C   0  0
   12.2777    6.9837    0.0000 C   0  0
   11.5499    7.4006    0.0000 C   0  0
   10.8222    7.4006    0.0000 C   0  0
   10.0944    6.9837    0.0000 C   0  0
    9.3666    7.4006    0.0000 C   0  0
    8.6388    7.4006    0.0000 C   0  0
    7.9111    6.9837    0.0000 C   0  0
    7.1833    7.4006    0.0000 C   0  0
    6.4555    7.4006    0.0000 C   0  0
    5.7278    6.9837    0.0000 C   0  0
    5.0000    7.4006    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010015

> <Synonyms>
LMGP10010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010015

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26913

> <Molecular_Formula>
C39H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.441707

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.5319    6.9837    0.0000 C   0  0  1  0  0  0
   18.8099    7.3993    0.0000 C   0  0
   18.0877    6.9837    0.0000 O   0  0
   17.3658    7.3993    0.0000 C   0  0
   17.3658    8.2339    0.0000 O   0  0
   19.1146    6.2617    0.0000 O   0  0
   16.6438    6.9837    0.0000 C   0  0
   20.2542    7.4006    0.0000 C   0  0
   20.9763    6.9837    0.0000 O   0  0
   22.7640    6.9663    0.0000 O   0  0
   22.0037    7.2758    0.0000 P   0  0
   21.6359    6.6382    0.0000 O   0  0
   22.0037    8.0361    0.0000 O   0  0
   18.3582    5.8349    0.0000 C   0  0
   18.3582    5.0000    0.0000 O   0  0
   17.6362    6.2521    0.0000 C   0  0
   16.9081    5.8349    0.0000 C   0  0
   16.1804    6.2520    0.0000 C   0  0
   15.4526    5.8349    0.0000 C   0  0
   14.7248    6.2520    0.0000 C   0  0
   13.9971    5.8349    0.0000 C   0  0
   13.2693    6.2520    0.0000 C   0  0
   12.5415    5.8349    0.0000 C   0  0
   11.8137    5.8349    0.0000 C   0  0
   11.0860    6.2520    0.0000 C   0  0
   10.3582    5.8349    0.0000 C   0  0
    9.6304    5.8349    0.0000 C   0  0
    8.9027    6.2520    0.0000 C   0  0
    8.1749    5.8349    0.0000 C   0  0
    7.4471    5.8349    0.0000 C   0  0
    6.7194    6.2520    0.0000 C   0  0
    5.9916    5.8349    0.0000 C   0  0
   15.9166    7.4006    0.0000 C   0  0
   15.1888    6.9837    0.0000 C   0  0
   14.4610    7.4006    0.0000 C   0  0
   13.7332    6.9837    0.0000 C   0  0
   13.0055    7.4006    0.0000 C   0  0
   12.2777    6.9837    0.0000 C   0  0
   11.5499    7.4006    0.0000 C   0  0
   10.8222    7.4006    0.0000 C   0  0
   10.0944    6.9837    0.0000 C   0  0
    9.3666    7.4006    0.0000 C   0  0
    8.6388    7.4006    0.0000 C   0  0
    7.9111    6.9837    0.0000 C   0  0
    7.1833    7.4006    0.0000 C   0  0
    6.4555    7.4006    0.0000 C   0  0
    5.7278    6.9837    0.0000 C   0  0
    5.0000    7.4006    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010016

> <Synonyms>
LMGP10010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010016

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26914

> <Molecular_Formula>
C39H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.441707

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.5319    6.9837    0.0000 C   0  0  2  0  0  0
   18.8099    7.3993    0.0000 C   0  0
   18.0877    6.9837    0.0000 O   0  0
   17.3658    7.3993    0.0000 C   0  0
   17.3658    8.2339    0.0000 O   0  0
   19.1146    6.2617    0.0000 O   0  0
   16.6438    6.9837    0.0000 C   0  0
   20.2542    7.4006    0.0000 C   0  0
   20.9763    6.9837    0.0000 O   0  0
   22.7640    6.9663    0.0000 O   0  0
   22.0037    7.2758    0.0000 P   0  0
   21.6359    6.6382    0.0000 O   0  0
   22.0037    8.0361    0.0000 O   0  0
   18.3582    5.8349    0.0000 C   0  0
   18.3582    5.0000    0.0000 O   0  0
   17.6362    6.2521    0.0000 C   0  0
   16.9081    5.8349    0.0000 C   0  0
   16.1804    6.2520    0.0000 C   0  0
   15.4526    5.8349    0.0000 C   0  0
   14.7248    6.2520    0.0000 C   0  0
   13.9971    5.8349    0.0000 C   0  0
   13.2693    6.2520    0.0000 C   0  0
   12.5415    5.8349    0.0000 C   0  0
   11.8137    5.8349    0.0000 C   0  0
   11.0860    6.2520    0.0000 C   0  0
   10.3582    5.8349    0.0000 C   0  0
    9.6304    5.8349    0.0000 C   0  0
    8.9027    6.2520    0.0000 C   0  0
    8.1749    5.8349    0.0000 C   0  0
    7.4471    5.8349    0.0000 C   0  0
    6.7194    6.2520    0.0000 C   0  0
    5.9916    5.8349    0.0000 C   0  0
   15.9166    7.4006    0.0000 C   0  0
   15.1888    6.9837    0.0000 C   0  0
   14.4610    7.4006    0.0000 C   0  0
   13.7332    6.9837    0.0000 C   0  0
   13.0055    7.4006    0.0000 C   0  0
   12.2777    6.9837    0.0000 C   0  0
   11.5499    7.4006    0.0000 C   0  0
   10.8222    7.4006    0.0000 C   0  0
   10.0944    6.9837    0.0000 C   0  0
    9.3666    7.4006    0.0000 C   0  0
    8.6388    7.4006    0.0000 C   0  0
    7.9111    6.9837    0.0000 C   0  0
    7.1833    7.4006    0.0000 C   0  0
    6.4555    7.4006    0.0000 C   0  0
    5.7278    6.9837    0.0000 C   0  0
    5.0000    7.4006    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  1
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010017

> <Synonyms>
LMGP10010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010017

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <MMDid>
26915

> <Molecular_Formula>
C39H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.441707

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   19.3327    6.9565    0.0000 C   0  0
   18.6206    7.3664    0.0000 C   0  0
   17.9083    6.9565    0.0000 O   0  0
   17.1963    7.3664    0.0000 C   0  0
   17.1963    8.1896    0.0000 O   0  0
   18.9211    6.2444    0.0000 O   0  0
   16.4842    6.9565    0.0000 C   0  0
   20.0451    7.3677    0.0000 C   0  0
   20.7573    6.9565    0.0000 O   0  0
   22.5205    6.9393    0.0000 O   0  0
   21.7707    7.2446    0.0000 P   0  0
   21.4079    6.6157    0.0000 O   0  0
   21.7707    7.9945    0.0000 O   0  0
   18.1751    5.8235    0.0000 C   0  0
   18.1751    5.0000    0.0000 O   0  0
   17.4630    6.2349    0.0000 C   0  0
   16.7449    5.8235    0.0000 C   0  0
   16.0271    6.2348    0.0000 C   0  0
   15.3093    5.8235    0.0000 C   0  0
   14.5915    6.2348    0.0000 C   0  0
   13.8737    5.8235    0.0000 C   0  0
   13.1559    6.2348    0.0000 C   0  0
   12.4381    5.8235    0.0000 C   0  0
   11.7203    6.2348    0.0000 C   0  0
   11.0026    5.8235    0.0000 C   0  0
   10.2848    6.2348    0.0000 C   0  0
    9.5670    5.8235    0.0000 C   0  0
    8.8492    6.2348    0.0000 C   0  0
    8.1314    5.8235    0.0000 C   0  0
    7.4136    6.2348    0.0000 C   0  0
   15.7669    7.3677    0.0000 C   0  0
   15.0491    6.9565    0.0000 C   0  0
   14.3313    7.3677    0.0000 C   0  0
   13.6135    6.9565    0.0000 C   0  0
   12.8957    7.3677    0.0000 C   0  0
   12.1779    6.9565    0.0000 C   0  0
   11.4601    7.3677    0.0000 C   0  0
   10.7424    7.3677    0.0000 C   0  0
   10.0246    6.9565    0.0000 C   0  0
    9.3068    7.3677    0.0000 C   0  0
    8.5890    6.9565    0.0000 C   0  0
    7.8712    7.3677    0.0000 C   0  0
    7.1534    6.9565    0.0000 C   0  0
    6.4356    7.3677    0.0000 C   0  0
    5.7178    6.9565    0.0000 C   0  0
    5.0000    7.3677    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010018

> <Synonyms>
LMGP10010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010018

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(O)O

> <MMDid>
26916

> <Molecular_Formula>
C37H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.488657

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   18.3564    6.9567    0.0000 C   0  0  1  0  0  0
   17.6442    7.3667    0.0000 C   0  0
   16.9318    6.9567    0.0000 O   0  0
   16.2197    7.3667    0.0000 C   0  0
   16.2197    8.1900    0.0000 O   0  0
   17.9447    6.2445    0.0000 O   0  0
   15.5075    6.9567    0.0000 C   0  0
   19.0688    7.3680    0.0000 C   0  0
   19.7811    6.9567    0.0000 O   0  0
   21.5445    6.9396    0.0000 O   0  0
   20.7946    7.2449    0.0000 P   0  0
   20.4318    6.6159    0.0000 O   0  0
   20.7946    7.9949    0.0000 O   0  0
   17.1986    5.8236    0.0000 C   0  0
   17.1986    5.0000    0.0000 O   0  0
   16.4864    6.2351    0.0000 C   0  0
   15.7682    5.8236    0.0000 C   0  0
   15.0503    6.2350    0.0000 C   0  0
   14.3325    5.8236    0.0000 C   0  0
   13.6146    6.2350    0.0000 C   0  0
   12.8967    5.8236    0.0000 C   0  0
   12.1788    6.2350    0.0000 C   0  0
   11.4609    5.8236    0.0000 C   0  0
   10.7431    5.8236    0.0000 C   0  0
   10.0252    6.2350    0.0000 C   0  0
    9.3073    5.8236    0.0000 C   0  0
    8.5894    6.2350    0.0000 C   0  0
    7.8715    5.8236    0.0000 C   0  0
    7.1536    6.2350    0.0000 C   0  0
    6.4358    5.8236    0.0000 C   0  0
    5.7179    6.2350    0.0000 C   0  0
    5.0000    5.8236    0.0000 C   0  0
   14.7901    7.3680    0.0000 C   0  0
   14.0722    6.9567    0.0000 C   0  0
   13.3544    7.3680    0.0000 C   0  0
   12.6365    6.9567    0.0000 C   0  0
   11.9186    7.3680    0.0000 C   0  0
   11.2007    6.9567    0.0000 C   0  0
   10.4828    7.3680    0.0000 C   0  0
    9.7649    6.9567    0.0000 C   0  0
    9.0471    7.3680    0.0000 C   0  0
    8.3292    6.9567    0.0000 C   0  0
    7.6113    7.3680    0.0000 C   0  0
    6.8934    6.9567    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010019

> <Synonyms>
LMGP10010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010019

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26917

> <Molecular_Formula>
C35H67O8P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.457357

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   10.7021    6.9506    0.0000 C   0  0  1  0  0  0
    9.9921    7.3593    0.0000 C   0  0
    9.2819    6.9506    0.0000 O   0  0
    8.5721    7.3593    0.0000 C   0  0
    8.5721    8.1800    0.0000 O   0  0
   10.2917    6.2406    0.0000 O   0  0
    7.8621    6.9506    0.0000 C   0  0
   11.4123    7.3606    0.0000 C   0  0
   12.1224    6.9506    0.0000 O   0  0
   13.8803    6.9335    0.0000 O   0  0
   13.1327    7.2379    0.0000 P   0  0
   12.7710    6.6109    0.0000 O   0  0
   13.1327    7.9855    0.0000 O   0  0
    9.5479    5.8210    0.0000 C   0  0
    9.5479    5.0000    0.0000 O   0  0
    8.8379    6.2312    0.0000 C   0  0
    8.1220    5.8210    0.0000 C   0  0
    7.4064    6.2311    0.0000 C   0  0
    6.6907    5.8210    0.0000 C   0  0
    5.9751    6.2311    0.0000 C   0  0
    7.1469    7.3606    0.0000 C   0  0
    6.4313    6.9506    0.0000 C   0  0
    5.7156    7.3606    0.0000 C   0  0
    5.0000    6.9506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010020

> <Synonyms>
LMGP10010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010020

> <Canonical_Smiles>
CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC

> <MMDid>
26918

> <Molecular_Formula>
C15H29O8P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.160007

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   12.1336    6.9507    0.0000 C   0  0  1  0  0  0
   11.4236    7.3594    0.0000 C   0  0
   10.7134    6.9507    0.0000 O   0  0
   10.0035    7.3594    0.0000 C   0  0
   10.0035    8.1802    0.0000 O   0  0
   11.7232    6.2407    0.0000 O   0  0
    9.2935    6.9507    0.0000 C   0  0
   12.8438    7.3607    0.0000 C   0  0
   13.5539    6.9507    0.0000 O   0  0
   15.3119    6.9336    0.0000 O   0  0
   14.5643    7.2380    0.0000 P   0  0
   14.2026    6.6110    0.0000 O   0  0
   14.5643    7.9856    0.0000 O   0  0
   10.9794    5.8210    0.0000 C   0  0
   10.9794    5.0000    0.0000 O   0  0
   10.2694    6.2313    0.0000 C   0  0
    9.5535    5.8210    0.0000 C   0  0
    8.8378    6.2312    0.0000 C   0  0
    8.1221    5.8210    0.0000 C   0  0
    7.4064    6.2312    0.0000 C   0  0
    6.6908    5.8210    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
    8.5784    7.3607    0.0000 C   0  0
    7.8627    6.9507    0.0000 C   0  0
    7.1470    7.3607    0.0000 C   0  0
    6.4313    6.9507    0.0000 C   0  0
    5.7157    7.3607    0.0000 C   0  0
    5.0000    6.9507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010021

> <Synonyms>
LMGP10010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010021

> <Canonical_Smiles>
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC

> <MMDid>
26919

> <Molecular_Formula>
C19H37O8P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.222607

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   13.5652    6.9507    0.0000 C   0  0  1  0  0  0
   12.8552    7.3595    0.0000 C   0  0
   12.1450    6.9507    0.0000 O   0  0
   11.4350    7.3595    0.0000 C   0  0
   11.4350    8.1802    0.0000 O   0  0
   13.1548    6.2407    0.0000 O   0  0
   10.7250    6.9507    0.0000 C   0  0
   14.2754    7.3608    0.0000 C   0  0
   14.9855    6.9507    0.0000 O   0  0
   16.7436    6.9337    0.0000 O   0  0
   15.9960    7.2380    0.0000 P   0  0
   15.6342    6.6110    0.0000 O   0  0
   15.9960    7.9857    0.0000 O   0  0
   12.4110    5.8211    0.0000 C   0  0
   12.4110    5.0000    0.0000 O   0  0
   11.7009    6.2313    0.0000 C   0  0
   10.9849    5.8211    0.0000 C   0  0
   10.2693    6.2312    0.0000 C   0  0
    9.5536    5.8211    0.0000 C   0  0
    8.8379    6.2312    0.0000 C   0  0
    8.1222    5.8211    0.0000 C   0  0
    7.4065    6.2312    0.0000 C   0  0
    6.6908    5.8211    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
   10.0098    7.3608    0.0000 C   0  0
    9.2941    6.9507    0.0000 C   0  0
    8.5784    7.3608    0.0000 C   0  0
    7.8628    6.9507    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9507    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010022

> <Synonyms>
LMGP10010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010022

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC

> <MMDid>
26920

> <Molecular_Formula>
C23H45O8P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.285207

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.9057    6.9718    0.0000 C   0  0  1  0  0  0
   19.1881    7.3849    0.0000 C   0  0
   18.4702    6.9718    0.0000 O   0  0
   17.7526    7.3849    0.0000 C   0  0
   17.7526    8.2145    0.0000 O   0  0
   19.4909    6.2541    0.0000 O   0  0
   17.0350    6.9718    0.0000 C   0  0
   20.6236    7.3862    0.0000 C   0  0
   21.3414    6.9718    0.0000 O   0  0
   23.1183    6.9545    0.0000 O   0  0
   22.3627    7.2621    0.0000 P   0  0
   21.9971    6.6283    0.0000 O   0  0
   22.3627    8.0179    0.0000 O   0  0
   18.7391    5.8299    0.0000 C   0  0
   18.7391    5.0000    0.0000 O   0  0
   18.0214    6.2445    0.0000 C   0  0
   17.2977    5.8299    0.0000 C   0  0
   16.5743    6.2444    0.0000 C   0  0
   15.8509    5.8299    0.0000 C   0  0
   15.1275    5.8299    0.0000 C   0  0
   14.4041    6.2444    0.0000 C   0  0
   13.6807    5.8299    0.0000 C   0  0
   12.9573    5.8299    0.0000 C   0  0
   12.2339    6.2444    0.0000 C   0  0
   11.5106    5.8299    0.0000 C   0  0
   10.7872    5.8299    0.0000 C   0  0
   10.0638    6.2444    0.0000 C   0  0
    9.3404    5.8299    0.0000 C   0  0
    8.6170    5.8299    0.0000 C   0  0
    7.8936    6.2444    0.0000 C   0  0
    7.1702    5.8299    0.0000 C   0  0
    6.4468    6.2444    0.0000 C   0  0
    5.7234    5.8299    0.0000 C   0  0
    5.0000    6.2444    0.0000 C   0  0
   16.3121    7.3862    0.0000 C   0  0
   15.5887    6.9718    0.0000 C   0  0
   14.8653    7.3862    0.0000 C   0  0
   14.1419    6.9718    0.0000 C   0  0
   13.4185    7.3862    0.0000 C   0  0
   12.6951    6.9718    0.0000 C   0  0
   11.9717    7.3862    0.0000 C   0  0
   11.2483    6.9718    0.0000 C   0  0
   10.5249    7.3862    0.0000 C   0  0
    9.8015    6.9718    0.0000 C   0  0
    9.0781    7.3862    0.0000 C   0  0
    8.3547    6.9718    0.0000 C   0  0
    7.6313    7.3862    0.0000 C   0  0
    6.9080    6.9718    0.0000 C   0  0
    6.1846    7.3862    0.0000 C   0  0
    5.4612    6.9718    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010024

> <Synonyms>
LMGP10010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26921

> <Molecular_Formula>
C41H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.504307

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.9123    6.9726    0.0000 C   0  0  1  0  0  0
   19.1943    7.3859    0.0000 C   0  0
   18.4761    6.9726    0.0000 O   0  0
   17.7583    7.3859    0.0000 C   0  0
   17.7583    8.2159    0.0000 O   0  0
   19.4973    6.2546    0.0000 O   0  0
   17.0403    6.9726    0.0000 C   0  0
   20.6305    7.3872    0.0000 C   0  0
   21.3486    6.9726    0.0000 O   0  0
   23.1263    6.9553    0.0000 O   0  0
   22.3703    7.2631    0.0000 P   0  0
   22.0045    6.6291    0.0000 O   0  0
   22.3703    8.0192    0.0000 O   0  0
   18.7451    5.8303    0.0000 C   0  0
   18.7451    5.0000    0.0000 O   0  0
   18.0271    6.2451    0.0000 C   0  0
   17.3031    5.8303    0.0000 C   0  0
   16.5794    6.2450    0.0000 C   0  0
   15.8557    5.8303    0.0000 C   0  0
   15.1320    5.8303    0.0000 C   0  0
   14.4083    6.2450    0.0000 C   0  0
   13.6846    5.8303    0.0000 C   0  0
   12.9608    5.8303    0.0000 C   0  0
   12.2371    6.2450    0.0000 C   0  0
   11.5134    5.8303    0.0000 C   0  0
   10.7897    5.8303    0.0000 C   0  0
   10.0660    6.2450    0.0000 C   0  0
    9.3423    5.8303    0.0000 C   0  0
    8.6186    5.8303    0.0000 C   0  0
    7.8949    6.2450    0.0000 C   0  0
    7.1711    5.8303    0.0000 C   0  0
    6.4474    6.2450    0.0000 C   0  0
    5.7237    5.8303    0.0000 C   0  0
    5.0000    6.2450    0.0000 C   0  0
   16.3171    7.3872    0.0000 C   0  0
   15.5933    6.9726    0.0000 C   0  0
   14.8696    7.3872    0.0000 C   0  0
   14.1459    6.9726    0.0000 C   0  0
   13.4222    7.3872    0.0000 C   0  0
   12.6985    6.9726    0.0000 C   0  0
   11.9748    7.3872    0.0000 C   0  0
   11.2511    6.9726    0.0000 C   0  0
   10.5274    7.3872    0.0000 C   0  0
    9.8036    6.9726    0.0000 C   0  0
    9.0799    7.3872    0.0000 C   0  0
    8.3562    6.9726    0.0000 C   0  0
    7.6325    7.3872    0.0000 C   0  0
    6.9088    6.9726    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010025

> <Synonyms>
LMGP10010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010025

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26922

> <Molecular_Formula>
C39H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.473007

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.4284    6.9508    0.0000 C   0  0  1  0  0  0
   15.7183    7.3596    0.0000 C   0  0
   15.0081    6.9508    0.0000 O   0  0
   14.2981    7.3596    0.0000 C   0  0
   14.2981    8.1804    0.0000 O   0  0
   16.0179    6.2408    0.0000 O   0  0
   13.5881    6.9508    0.0000 C   0  0
   17.1386    7.3609    0.0000 C   0  0
   17.8488    6.9508    0.0000 O   0  0
   19.6068    6.9337    0.0000 O   0  0
   18.8592    7.2381    0.0000 P   0  0
   18.4975    6.6111    0.0000 O   0  0
   18.8592    7.9858    0.0000 O   0  0
   15.2741    5.8211    0.0000 C   0  0
   15.2741    5.0000    0.0000 O   0  0
   14.5640    6.2313    0.0000 C   0  0
   13.8480    5.8211    0.0000 C   0  0
   13.1323    6.2312    0.0000 C   0  0
   12.4166    5.8211    0.0000 C   0  0
   11.7009    6.2312    0.0000 C   0  0
   10.9852    5.8211    0.0000 C   0  0
   10.2695    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
    8.8380    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9752    6.2312    0.0000 C   0  0
   12.8729    7.3609    0.0000 C   0  0
   12.1571    6.9508    0.0000 C   0  0
   11.4414    7.3609    0.0000 C   0  0
   10.7257    6.9508    0.0000 C   0  0
   10.0100    7.3609    0.0000 C   0  0
    9.2943    6.9508    0.0000 C   0  0
    8.5786    7.3609    0.0000 C   0  0
    7.8629    6.9508    0.0000 C   0  0
    7.1471    7.3609    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3609    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010026

> <Synonyms>
LMGP10010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010026

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC

> <MMDid>
26923

> <Molecular_Formula>
C31H61O8P

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.410407

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.2916    6.9509    0.0000 C   0  0  1  0  0  0
   18.5815    7.3596    0.0000 C   0  0
   17.8713    6.9509    0.0000 O   0  0
   17.1613    7.3596    0.0000 C   0  0
   17.1613    8.1804    0.0000 O   0  0
   18.8811    6.2408    0.0000 O   0  0
   16.4512    6.9509    0.0000 C   0  0
   20.0019    7.3609    0.0000 C   0  0
   20.7120    6.9509    0.0000 O   0  0
   22.4701    6.9338    0.0000 O   0  0
   21.7225    7.2382    0.0000 P   0  0
   21.3607    6.6111    0.0000 O   0  0
   21.7225    7.9859    0.0000 O   0  0
   18.1373    5.8211    0.0000 C   0  0
   18.1373    5.0000    0.0000 O   0  0
   17.4272    6.2314    0.0000 C   0  0
   16.7112    5.8211    0.0000 C   0  0
   15.9954    6.2313    0.0000 C   0  0
   15.2797    5.8211    0.0000 C   0  0
   14.5640    6.2313    0.0000 C   0  0
   13.8482    5.8211    0.0000 C   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4168    5.8211    0.0000 C   0  0
   11.7010    6.2313    0.0000 C   0  0
   10.9853    5.8211    0.0000 C   0  0
   10.2696    6.2313    0.0000 C   0  0
    9.5538    5.8211    0.0000 C   0  0
    8.8381    6.2313    0.0000 C   0  0
    8.1224    5.8211    0.0000 C   0  0
    7.4066    6.2313    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9752    6.2313    0.0000 C   0  0
   15.7360    7.3609    0.0000 C   0  0
   15.0203    6.9509    0.0000 C   0  0
   14.3045    7.3609    0.0000 C   0  0
   13.5888    6.9509    0.0000 C   0  0
   12.8731    7.3609    0.0000 C   0  0
   12.1573    6.9509    0.0000 C   0  0
   11.4416    7.3609    0.0000 C   0  0
   10.7259    6.9509    0.0000 C   0  0
   10.0101    7.3609    0.0000 C   0  0
    9.2944    6.9509    0.0000 C   0  0
    8.5787    7.3609    0.0000 C   0  0
    7.8629    6.9509    0.0000 C   0  0
    7.1472    7.3609    0.0000 C   0  0
    6.4315    6.9509    0.0000 C   0  0
    5.7157    7.3609    0.0000 C   0  0
    5.0000    6.9509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010028

> <Synonyms>
LMGP10010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010028

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
26924

> <Molecular_Formula>
C39H77O8P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.535607

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
   13.5652    6.9507    0.0000 C   0  0
   12.8552    7.3595    0.0000 C   0  0
   12.1450    6.9507    0.0000 O   0  0
   11.4350    7.3595    0.0000 C   0  0
   11.4350    8.1802    0.0000 O   0  0
   13.1548    6.2407    0.0000 O   0  0
   10.7250    6.9507    0.0000 C   0  0
   14.2754    7.3608    0.0000 C   0  0
   14.9855    6.9507    0.0000 O   0  0
   16.7436    6.9337    0.0000 O   0  0
   15.9960    7.2380    0.0000 P   0  0
   15.6342    6.6110    0.0000 O   0  0
   15.9960    7.9857    0.0000 O   0  0
   12.4110    5.8211    0.0000 C   0  0
   12.4110    5.0000    0.0000 O   0  0
   11.7009    6.2313    0.0000 C   0  0
   10.9849    5.8211    0.0000 C   0  0
   10.2693    6.2312    0.0000 C   0  0
    9.5536    5.8211    0.0000 C   0  0
    8.8379    6.2312    0.0000 C   0  0
    8.1222    5.8211    0.0000 C   0  0
    7.4065    6.2312    0.0000 C   0  0
    6.6908    5.8211    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
   10.0098    7.3608    0.0000 C   0  0
    9.2941    6.9507    0.0000 C   0  0
    8.5784    7.3608    0.0000 C   0  0
    7.8628    6.9507    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9507    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9507    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010029

> <Synonyms>
LMGP10010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010029

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC

> <MMDid>
26925

> <Molecular_Formula>
C23H45O8P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.285207

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   14.9968    6.9508    0.0000 C   0  0  1  0  0  0
   14.2867    7.3595    0.0000 C   0  0
   13.5765    6.9508    0.0000 O   0  0
   12.8666    7.3595    0.0000 C   0  0
   12.8666    8.1803    0.0000 O   0  0
   14.5863    6.2408    0.0000 O   0  0
   12.1565    6.9508    0.0000 C   0  0
   15.7070    7.3608    0.0000 C   0  0
   16.4172    6.9508    0.0000 O   0  0
   18.1752    6.9337    0.0000 O   0  0
   17.4276    7.2381    0.0000 P   0  0
   17.0659    6.6110    0.0000 O   0  0
   17.4276    7.9858    0.0000 O   0  0
   13.8425    5.8211    0.0000 C   0  0
   13.8425    5.0000    0.0000 O   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4165    5.8211    0.0000 C   0  0
   11.7008    6.2312    0.0000 C   0  0
   10.9851    5.8211    0.0000 C   0  0
   10.2694    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
    8.8380    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6908    5.8211    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
   11.4413    7.3608    0.0000 C   0  0
   10.7256    6.9508    0.0000 C   0  0
   10.0099    7.3608    0.0000 C   0  0
    9.2942    6.9508    0.0000 C   0  0
    8.5785    7.3608    0.0000 C   0  0
    7.8628    6.9508    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010030

> <Synonyms>
LMGP10010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010030

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC

> <MMDid>
26926

> <Molecular_Formula>
C27H53O8P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.347807

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.3708    6.9617    0.0000 C   0  0
   18.6568    7.3727    0.0000 C   0  0
   17.9426    6.9617    0.0000 O   0  0
   17.2287    7.3727    0.0000 C   0  0
   17.2287    8.1981    0.0000 O   0  0
   18.9581    6.2477    0.0000 O   0  0
   16.5147    6.9617    0.0000 C   0  0
   20.0850    7.3740    0.0000 C   0  0
   20.7991    6.9617    0.0000 O   0  0
   22.5670    6.9445    0.0000 O   0  0
   21.8152    7.2506    0.0000 P   0  0
   21.4515    6.6200    0.0000 O   0  0
   21.8152    8.0024    0.0000 O   0  0
   18.2101    5.8257    0.0000 C   0  0
   18.2101    5.0000    0.0000 O   0  0
   17.4961    6.2382    0.0000 C   0  0
   16.7761    5.8257    0.0000 C   0  0
   16.0564    6.2381    0.0000 C   0  0
   15.3367    5.8257    0.0000 C   0  0
   14.6170    6.2381    0.0000 C   0  0
   13.8973    5.8257    0.0000 C   0  0
   13.1776    6.2381    0.0000 C   0  0
   12.4579    5.8257    0.0000 C   0  0
   11.7382    5.8257    0.0000 C   0  0
   11.0185    6.2381    0.0000 C   0  0
   10.2988    5.8257    0.0000 C   0  0
    9.5791    6.2381    0.0000 C   0  0
    8.8594    5.8257    0.0000 C   0  0
    8.1397    6.2381    0.0000 C   0  0
    7.4200    5.8257    0.0000 C   0  0
    6.7003    6.2381    0.0000 C   0  0
    5.9806    5.8257    0.0000 C   0  0
   15.7955    7.3740    0.0000 C   0  0
   15.0758    6.9617    0.0000 C   0  0
   14.3561    7.3740    0.0000 C   0  0
   13.6364    6.9617    0.0000 C   0  0
   12.9167    7.3740    0.0000 C   0  0
   12.1970    6.9617    0.0000 C   0  0
   11.4773    7.3740    0.0000 C   0  0
   10.7576    7.3740    0.0000 C   0  0
   10.0379    6.9617    0.0000 C   0  0
    9.3182    7.3740    0.0000 C   0  0
    8.5985    6.9617    0.0000 C   0  0
    7.8788    7.3740    0.0000 C   0  0
    7.1591    6.9617    0.0000 C   0  0
    6.4394    7.3740    0.0000 C   0  0
    5.7197    6.9617    0.0000 C   0  0
    5.0000    7.3740    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010031

> <Synonyms>
LMGP10010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010031

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26927

> <Molecular_Formula>
C39H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.504307

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   21.1794    6.9509    0.0000 C   0  0
   20.4694    7.3596    0.0000 C   0  0
   19.7591    6.9509    0.0000 O   0  0
   19.0491    7.3596    0.0000 C   0  0
   19.0491    8.1805    0.0000 O   0  0
   20.7690    6.2408    0.0000 O   0  0
   18.3391    6.9509    0.0000 C   0  0
   21.8897    7.3609    0.0000 C   0  0
   22.5999    6.9509    0.0000 O   0  0
   24.3580    6.9338    0.0000 O   0  0
   23.6104    7.2382    0.0000 P   0  0
   23.2486    6.6111    0.0000 O   0  0
   23.6104    7.9859    0.0000 O   0  0
   20.0251    5.8211    0.0000 C   0  0
   20.0251    5.0000    0.0000 O   0  0
   19.3150    6.2314    0.0000 C   0  0
   18.5990    5.8211    0.0000 C   0  0
   17.8833    6.2313    0.0000 C   0  0
   17.1675    5.8211    0.0000 C   0  0
   16.4518    6.2313    0.0000 C   0  0
   15.7361    5.8211    0.0000 C   0  0
   15.0203    6.2313    0.0000 C   0  0
   14.3046    5.8211    0.0000 C   0  0
   13.5889    6.2313    0.0000 C   0  0
   12.8731    5.8211    0.0000 C   0  0
   12.1574    6.2313    0.0000 C   0  0
   11.4416    5.8211    0.0000 C   0  0
   10.7259    6.2313    0.0000 C   0  0
   10.0102    5.8211    0.0000 C   0  0
    9.2944    6.2313    0.0000 C   0  0
    8.5787    5.8211    0.0000 C   0  0
    7.8630    6.2313    0.0000 C   0  0
    7.1472    5.8211    0.0000 C   0  0
    6.4315    6.2313    0.0000 C   0  0
    5.7157    5.8211    0.0000 C   0  0
    5.0000    6.2313    0.0000 C   0  0
   17.6238    7.3609    0.0000 C   0  0
   16.9081    6.9509    0.0000 C   0  0
   16.1923    7.3609    0.0000 C   0  0
   15.4766    6.9509    0.0000 C   0  0
   14.7609    7.3609    0.0000 C   0  0
   14.0451    6.9509    0.0000 C   0  0
   13.3294    7.3609    0.0000 C   0  0
   12.6137    6.9509    0.0000 C   0  0
   11.8979    7.3609    0.0000 C   0  0
   11.1822    6.9509    0.0000 C   0  0
   10.4664    7.3609    0.0000 C   0  0
    9.7507    6.9509    0.0000 C   0  0
    9.0350    7.3609    0.0000 C   0  0
    8.3192    6.9509    0.0000 C   0  0
    7.6035    7.3609    0.0000 C   0  0
    6.8878    6.9509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010033

> <Synonyms>
LMGP10010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010033

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O

> <MMDid>
26928

> <Molecular_Formula>
C43H85O8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.598207

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   20.7232    6.9509    0.0000 C   0  0
   20.0131    7.3597    0.0000 C   0  0
   19.3029    6.9509    0.0000 O   0  0
   18.5929    7.3597    0.0000 C   0  0
   18.5929    8.1805    0.0000 O   0  0
   20.3127    6.2408    0.0000 O   0  0
   17.8828    6.9509    0.0000 C   0  0
   21.4335    7.3609    0.0000 C   0  0
   22.1436    6.9509    0.0000 O   0  0
   23.9018    6.9338    0.0000 O   0  0
   23.1541    7.2382    0.0000 P   0  0
   22.7924    6.6111    0.0000 O   0  0
   23.1541    7.9859    0.0000 O   0  0
   19.5689    5.8211    0.0000 C   0  0
   19.5689    5.0000    0.0000 O   0  0
   18.8588    6.2314    0.0000 C   0  0
   18.1428    5.8211    0.0000 C   0  0
   17.4270    6.2313    0.0000 C   0  0
   16.7113    5.8211    0.0000 C   0  0
   15.9955    6.2313    0.0000 C   0  0
   15.2798    5.8211    0.0000 C   0  0
   14.5641    6.2313    0.0000 C   0  0
   13.8483    5.8211    0.0000 C   0  0
   13.1326    6.2313    0.0000 C   0  0
   12.4168    5.8211    0.0000 C   0  0
   11.7011    6.2313    0.0000 C   0  0
   10.9854    5.8211    0.0000 C   0  0
   10.2696    6.2313    0.0000 C   0  0
    9.5539    5.8211    0.0000 C   0  0
    8.8382    6.2313    0.0000 C   0  0
    8.1224    5.8211    0.0000 C   0  0
    7.4067    6.2313    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9752    6.2313    0.0000 C   0  0
   17.1676    7.3609    0.0000 C   0  0
   16.4518    6.9509    0.0000 C   0  0
   15.7361    7.3609    0.0000 C   0  0
   15.0203    6.9509    0.0000 C   0  0
   14.3046    7.3609    0.0000 C   0  0
   13.5889    6.9509    0.0000 C   0  0
   12.8731    7.3609    0.0000 C   0  0
   12.1574    6.9509    0.0000 C   0  0
   11.4417    7.3609    0.0000 C   0  0
   10.7259    6.9509    0.0000 C   0  0
   10.0102    7.3609    0.0000 C   0  0
    9.2944    6.9509    0.0000 C   0  0
    8.5787    7.3609    0.0000 C   0  0
    7.8630    6.9509    0.0000 C   0  0
    7.1472    7.3609    0.0000 C   0  0
    6.4315    6.9509    0.0000 C   0  0
    5.7157    7.3609    0.0000 C   0  0
    5.0000    6.9509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010034

> <Synonyms>
LMGP10010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010034

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC

> <MMDid>
26929

> <Molecular_Formula>
C43H85O8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.598207

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   21.1794    6.9509    0.0000 C   0  0  1  0  0  0
   20.4694    7.3596    0.0000 C   0  0
   19.7591    6.9509    0.0000 O   0  0
   19.0491    7.3596    0.0000 C   0  0
   19.0491    8.1805    0.0000 O   0  0
   20.7690    6.2408    0.0000 O   0  0
   18.3391    6.9509    0.0000 C   0  0
   21.8897    7.3609    0.0000 C   0  0
   22.5999    6.9509    0.0000 O   0  0
   24.3580    6.9338    0.0000 O   0  0
   23.6104    7.2382    0.0000 P   0  0
   23.2486    6.6111    0.0000 O   0  0
   23.6104    7.9859    0.0000 O   0  0
   20.0251    5.8211    0.0000 C   0  0
   20.0251    5.0000    0.0000 O   0  0
   19.3150    6.2314    0.0000 C   0  0
   18.5990    5.8211    0.0000 C   0  0
   17.8833    6.2313    0.0000 C   0  0
   17.1675    5.8211    0.0000 C   0  0
   16.4518    6.2313    0.0000 C   0  0
   15.7361    5.8211    0.0000 C   0  0
   15.0203    6.2313    0.0000 C   0  0
   14.3046    5.8211    0.0000 C   0  0
   13.5889    6.2313    0.0000 C   0  0
   12.8731    5.8211    0.0000 C   0  0
   12.1574    6.2313    0.0000 C   0  0
   11.4416    5.8211    0.0000 C   0  0
   10.7259    6.2313    0.0000 C   0  0
   10.0102    5.8211    0.0000 C   0  0
    9.2944    6.2313    0.0000 C   0  0
    8.5787    5.8211    0.0000 C   0  0
    7.8630    6.2313    0.0000 C   0  0
    7.1472    5.8211    0.0000 C   0  0
    6.4315    6.2313    0.0000 C   0  0
    5.7157    5.8211    0.0000 C   0  0
    5.0000    6.2313    0.0000 C   0  0
   17.6238    7.3609    0.0000 C   0  0
   16.9081    6.9509    0.0000 C   0  0
   16.1923    7.3609    0.0000 C   0  0
   15.4766    6.9509    0.0000 C   0  0
   14.7609    7.3609    0.0000 C   0  0
   14.0451    6.9509    0.0000 C   0  0
   13.3294    7.3609    0.0000 C   0  0
   12.6137    6.9509    0.0000 C   0  0
   11.8979    7.3609    0.0000 C   0  0
   11.1822    6.9509    0.0000 C   0  0
   10.4664    7.3609    0.0000 C   0  0
    9.7507    6.9509    0.0000 C   0  0
    9.0350    7.3609    0.0000 C   0  0
    8.3192    6.9509    0.0000 C   0  0
    7.6035    7.3609    0.0000 C   0  0
    6.8878    6.9509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010035

> <Synonyms>
LMGP10010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010035

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O

> <MMDid>
26930

> <Molecular_Formula>
C43H85O8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.598207

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.3314    6.9563    0.0000 C   0  0  1  0  0  0
   18.6194    7.3662    0.0000 C   0  0
   17.9070    6.9563    0.0000 O   0  0
   17.1952    7.3662    0.0000 C   0  0
   17.1952    8.1894    0.0000 O   0  0
   18.9198    6.2443    0.0000 O   0  0
   16.4831    6.9563    0.0000 C   0  0
   20.0436    7.3675    0.0000 C   0  0
   20.7557    6.9563    0.0000 O   0  0
   22.5188    6.9392    0.0000 O   0  0
   21.7690    7.2444    0.0000 P   0  0
   21.4063    6.6156    0.0000 O   0  0
   21.7690    7.9943    0.0000 O   0  0
   18.1738    5.8235    0.0000 C   0  0
   18.1738    5.0000    0.0000 O   0  0
   17.4618    6.2349    0.0000 C   0  0
   16.7438    5.8235    0.0000 C   0  0
   16.0260    6.2348    0.0000 C   0  0
   15.3084    5.8235    0.0000 C   0  0
   14.5906    6.2348    0.0000 C   0  0
   13.8729    5.8235    0.0000 C   0  0
   13.1552    6.2348    0.0000 C   0  0
   12.4374    5.8235    0.0000 C   0  0
   11.7197    5.8235    0.0000 C   0  0
   11.0020    6.2348    0.0000 C   0  0
   10.2843    5.8235    0.0000 C   0  0
    9.5666    6.2348    0.0000 C   0  0
    8.8488    5.8235    0.0000 C   0  0
    8.1311    6.2348    0.0000 C   0  0
    7.4134    5.8235    0.0000 C   0  0
    6.6957    6.2348    0.0000 C   0  0
    5.9780    5.8235    0.0000 C   0  0
   15.7658    7.3675    0.0000 C   0  0
   15.0482    6.9563    0.0000 C   0  0
   14.3304    7.3675    0.0000 C   0  0
   13.6127    6.9563    0.0000 C   0  0
   12.8951    7.3675    0.0000 C   0  0
   12.1772    6.9563    0.0000 C   0  0
   11.4596    7.3675    0.0000 C   0  0
   10.7418    6.9563    0.0000 C   0  0
   10.0241    7.3675    0.0000 C   0  0
    9.3065    6.9563    0.0000 C   0  0
    8.5886    7.3675    0.0000 C   0  0
    7.8710    6.9563    0.0000 C   0  0
    7.1531    7.3675    0.0000 C   0  0
    6.4355    6.9563    0.0000 C   0  0
    5.7178    7.3675    0.0000 C   0  0
    5.0000    6.9563    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010037

> <Synonyms>
LMGP10010037

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010037

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26931

> <Molecular_Formula>
C39H75O8P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.519957

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   21.4406    6.9824    0.0000 C   0  0  1  0  0  0
   20.7191    7.3977    0.0000 C   0  0
   19.9974    6.9824    0.0000 O   0  0
   19.2760    7.3977    0.0000 C   0  0
   19.2760    8.2319    0.0000 O   0  0
   21.0236    6.2609    0.0000 O   0  0
   18.5544    6.9824    0.0000 C   0  0
   22.1625    7.3991    0.0000 C   0  0
   22.8840    6.9824    0.0000 O   0  0
   24.6705    6.9650    0.0000 O   0  0
   23.9109    7.2743    0.0000 P   0  0
   23.5433    6.6372    0.0000 O   0  0
   23.9109    8.0342    0.0000 O   0  0
   20.2677    5.8345    0.0000 C   0  0
   20.2677    5.0000    0.0000 O   0  0
   19.5461    6.2513    0.0000 C   0  0
   18.8186    5.8345    0.0000 C   0  0
   18.0913    6.2512    0.0000 C   0  0
   17.3640    6.2512    0.0000 C   0  0
   16.6367    5.8345    0.0000 C   0  0
   15.9094    6.2512    0.0000 C   0  0
   15.1821    6.2512    0.0000 C   0  0
   14.4548    5.8345    0.0000 C   0  0
   13.7275    6.2512    0.0000 C   0  0
   13.0002    6.2512    0.0000 C   0  0
   12.2730    5.8345    0.0000 C   0  0
   11.5456    6.2512    0.0000 C   0  0
   10.8183    6.2512    0.0000 C   0  0
   10.0911    5.8345    0.0000 C   0  0
    9.3637    6.2512    0.0000 C   0  0
    8.6365    6.2512    0.0000 C   0  0
    7.9092    5.8345    0.0000 C   0  0
    7.1818    6.2512    0.0000 C   0  0
    6.4546    6.2512    0.0000 C   0  0
    5.7272    5.8345    0.0000 C   0  0
    5.0000    6.2512    0.0000 C   0  0
   17.8276    7.3991    0.0000 C   0  0
   17.1003    6.9824    0.0000 C   0  0
   16.3731    7.3991    0.0000 C   0  0
   15.6457    6.9824    0.0000 C   0  0
   14.9185    7.3991    0.0000 C   0  0
   14.1912    6.9824    0.0000 C   0  0
   13.4638    7.3991    0.0000 C   0  0
   12.7366    6.9824    0.0000 C   0  0
   12.0093    7.3991    0.0000 C   0  0
   11.2820    6.9824    0.0000 C   0  0
   10.5547    7.3991    0.0000 C   0  0
    9.8274    6.9824    0.0000 C   0  0
    9.1001    7.3991    0.0000 C   0  0
    8.3728    6.9824    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010038

> <Synonyms>
LMGP10010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010038

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26932

> <Molecular_Formula>
C41H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.473007

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   21.4305    6.9812    0.0000 C   0  0  1  0  0  0
   20.7095    7.3963    0.0000 C   0  0
   19.9882    6.9812    0.0000 O   0  0
   19.2672    7.3963    0.0000 C   0  0
   19.2672    8.2299    0.0000 O   0  0
   21.0137    6.2601    0.0000 O   0  0
   18.5461    6.9812    0.0000 C   0  0
   22.1519    7.3976    0.0000 C   0  0
   22.8730    6.9812    0.0000 O   0  0
   24.6584    6.9638    0.0000 O   0  0
   23.8993    7.2729    0.0000 P   0  0
   23.5319    6.6362    0.0000 O   0  0
   23.8993    8.0324    0.0000 O   0  0
   20.2583    5.8340    0.0000 C   0  0
   20.2583    5.0000    0.0000 O   0  0
   19.5372    6.2506    0.0000 C   0  0
   18.8101    5.8340    0.0000 C   0  0
   18.0832    6.2505    0.0000 C   0  0
   17.3564    6.2505    0.0000 C   0  0
   16.6296    5.8340    0.0000 C   0  0
   15.9027    6.2505    0.0000 C   0  0
   15.1759    6.2505    0.0000 C   0  0
   14.4490    5.8340    0.0000 C   0  0
   13.7221    6.2505    0.0000 C   0  0
   12.9952    6.2505    0.0000 C   0  0
   12.2685    5.8340    0.0000 C   0  0
   11.5416    6.2505    0.0000 C   0  0
   10.8147    6.2505    0.0000 C   0  0
   10.0880    5.8340    0.0000 C   0  0
    9.3610    6.2505    0.0000 C   0  0
    8.6342    6.2505    0.0000 C   0  0
    7.9074    5.8340    0.0000 C   0  0
    7.1805    6.2505    0.0000 C   0  0
    6.4537    6.2505    0.0000 C   0  0
    5.7268    5.8340    0.0000 C   0  0
    5.0000    6.2505    0.0000 C   0  0
   17.8197    7.3976    0.0000 C   0  0
   17.0929    6.9812    0.0000 C   0  0
   16.3661    7.3976    0.0000 C   0  0
   15.6391    6.9812    0.0000 C   0  0
   14.9124    7.3976    0.0000 C   0  0
   14.1855    6.9812    0.0000 C   0  0
   13.4586    7.3976    0.0000 C   0  0
   12.7319    6.9812    0.0000 C   0  0
   12.0050    7.3976    0.0000 C   0  0
   11.2781    6.9812    0.0000 C   0  0
   10.5513    7.3976    0.0000 C   0  0
    9.8244    6.9812    0.0000 C   0  0
    9.0975    7.3976    0.0000 C   0  0
    8.3708    6.9812    0.0000 C   0  0
    7.6439    7.3976    0.0000 C   0  0
    6.9170    6.9812    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
  7 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10010039

> <Synonyms>
LMGP10010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10010039

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
26933

> <Molecular_Formula>
C43H73O8P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.504307

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   17.8393    6.1271    0.0000 C   0  0
   17.1309    6.5348    0.0000 C   0  0
   16.4224    6.1271    0.0000 O   0  0
   17.4298    5.4187    0.0000 O   0  0
   18.5478    6.5361    0.0000 C   0  0
   19.2563    6.1271    0.0000 O   0  0
   21.0102    6.1101    0.0000 O   0  0
   20.2643    6.4137    0.0000 P   0  0
   19.9035    5.7882    0.0000 O   0  0
   20.2643    7.1596    0.0000 O   0  0
   16.6877    5.0000    0.0000 C   0  0
   15.9737    5.4187    0.0000 C   0  0
   15.2598    5.0000    0.0000 C   0  0
   14.5458    5.4187    0.0000 C   0  0
   13.8319    5.0000    0.0000 C   0  0
   13.1180    5.4187    0.0000 C   0  0
   12.4040    5.0000    0.0000 C   0  0
   11.6901    5.4187    0.0000 C   0  0
   10.9762    5.0000    0.0000 C   0  0
   10.2623    5.4187    0.0000 C   0  0
    9.5483    5.0000    0.0000 C   0  0
    8.8344    5.4187    0.0000 C   0  0
    8.1205    5.0000    0.0000 C   0  0
    7.4065    5.4187    0.0000 C   0  0
    6.6926    5.0000    0.0000 C   0  0
    5.9787    5.4187    0.0000 C   0  0
   15.7089    6.5348    0.0000 C   0  0
   14.9950    6.1271    0.0000 C   0  0
   14.2811    6.5348    0.0000 C   0  0
   13.5672    6.1271    0.0000 C   0  0
   12.8532    6.5348    0.0000 C   0  0
   12.1393    6.1271    0.0000 C   0  0
   11.4254    6.5348    0.0000 C   0  0
   10.7114    6.1271    0.0000 C   0  0
    9.9975    6.5348    0.0000 C   0  0
    9.2836    6.1271    0.0000 C   0  0
    8.5696    6.5348    0.0000 C   0  0
    7.8557    6.1271    0.0000 C   0  0
    7.1418    6.5348    0.0000 C   0  0
    6.4279    6.1271    0.0000 C   0  0
    5.7139    6.5348    0.0000 C   0  0
    5.0000    6.1271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  8  9  1  0
  8 10  2  0
 11  4  1  0
  8  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10040002

> <Synonyms>
LMGP10040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10040002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCCCCCCCC

> <MMDid>
26934

> <Molecular_Formula>
C35H73O6P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.514477

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   16.4113    6.1271    0.0000 C   0  0
   15.7030    6.5348    0.0000 C   0  0
   14.9944    6.1271    0.0000 O   0  0
   16.0018    5.4187    0.0000 O   0  0
   17.1198    6.5361    0.0000 C   0  0
   17.8283    6.1271    0.0000 O   0  0
   19.5821    6.1100    0.0000 O   0  0
   18.8363    6.4137    0.0000 P   0  0
   18.4755    5.7882    0.0000 O   0  0
   18.8363    7.1596    0.0000 O   0  0
   15.2597    5.0000    0.0000 C   0  0
   14.5457    5.4187    0.0000 C   0  0
   13.8318    5.0000    0.0000 C   0  0
   13.1179    5.4187    0.0000 C   0  0
   12.4040    5.0000    0.0000 C   0  0
   11.6900    5.4187    0.0000 C   0  0
   10.9761    5.0000    0.0000 C   0  0
   10.2622    5.4187    0.0000 C   0  0
    9.5483    5.0000    0.0000 C   0  0
    8.8344    5.4187    0.0000 C   0  0
    8.1204    5.0000    0.0000 C   0  0
    7.4065    5.4187    0.0000 C   0  0
    6.6926    5.0000    0.0000 C   0  0
    5.9787    5.4187    0.0000 C   0  0
   14.2810    6.5348    0.0000 C   0  0
   13.5671    6.1271    0.0000 C   0  0
   12.8531    6.5348    0.0000 C   0  0
   12.1392    6.1271    0.0000 C   0  0
   11.4253    6.5348    0.0000 C   0  0
   10.7114    6.1271    0.0000 C   0  0
    9.9974    6.5348    0.0000 C   0  0
    9.2835    6.1271    0.0000 C   0  0
    8.5696    6.5348    0.0000 C   0  0
    7.8557    6.1271    0.0000 C   0  0
    7.1418    6.5348    0.0000 C   0  0
    6.4278    6.1271    0.0000 C   0  0
    5.7139    6.5348    0.0000 C   0  0
    5.0000    6.1271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  5  1  1  0
  6  5  1  0
  8  7  1  0
  8  9  1  0
  8 10  2  0
 11  4  1  0
  8  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10040003

> <Synonyms>
LMGP10040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10040003

> <Canonical_Smiles>
CCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCCCCCC

> <MMDid>
26935

> <Molecular_Formula>
C31H65O6P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.451877

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   17.8393    6.1271    0.0000 C   0  0  1  0  0  0
   17.1309    6.5348    0.0000 C   0  0
   16.4224    6.1271    0.0000 O   0  0
   17.4298    5.4187    0.0000 O   0  0
   18.5478    6.5361    0.0000 C   0  0
   19.2563    6.1271    0.0000 O   0  0
   21.0102    6.1101    0.0000 O   0  0
   20.2643    6.4137    0.0000 P   0  0
   19.9035    5.7882    0.0000 O   0  0
   20.2643    7.1596    0.0000 O   0  0
   16.6877    5.0000    0.0000 C   0  0
   15.9737    5.4187    0.0000 C   0  0
   15.2598    5.0000    0.0000 C   0  0
   14.5458    5.4187    0.0000 C   0  0
   13.8319    5.0000    0.0000 C   0  0
   13.1180    5.4187    0.0000 C   0  0
   12.4040    5.0000    0.0000 C   0  0
   11.6901    5.4187    0.0000 C   0  0
   10.9762    5.0000    0.0000 C   0  0
   10.2623    5.4187    0.0000 C   0  0
    9.5483    5.0000    0.0000 C   0  0
    8.8344    5.4187    0.0000 C   0  0
    8.1205    5.0000    0.0000 C   0  0
    7.4065    5.4187    0.0000 C   0  0
    6.6926    5.0000    0.0000 C   0  0
    5.9787    5.4187    0.0000 C   0  0
   15.7089    6.5348    0.0000 C   0  0
   14.9950    6.1271    0.0000 C   0  0
   14.2811    6.5348    0.0000 C   0  0
   13.5672    6.1271    0.0000 C   0  0
   12.8532    6.5348    0.0000 C   0  0
   12.1393    6.1271    0.0000 C   0  0
   11.4254    6.5348    0.0000 C   0  0
   10.7114    6.1271    0.0000 C   0  0
    9.9975    6.5348    0.0000 C   0  0
    9.2836    6.1271    0.0000 C   0  0
    8.5696    6.5348    0.0000 C   0  0
    7.8557    6.1271    0.0000 C   0  0
    7.1418    6.5348    0.0000 C   0  0
    6.4279    6.1271    0.0000 C   0  0
    5.7139    6.5348    0.0000 C   0  0
    5.0000    6.1271    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  8  9  1  0
  8 10  2  0
 11  4  1  0
  8  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10040004

> <Synonyms>
LMGP10040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10040004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCCCCCCCCCCCCCCCC

> <MMDid>
26936

> <Molecular_Formula>
C35H73O6P

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.514477

$$$$

  SciTegic01210910592D

 25 23  0  0  0  0            999 V2000
   15.7237    5.9103    0.0000 C   0  0  1  0  0  0
   15.0129    6.3194    0.0000 C   0  0
   14.3019    5.9103    0.0000 O   0  0
   13.5913    6.3194    0.0000 C   0  0
   13.5913    7.1411    0.0000 O   0  0
   15.3128    5.1995    0.0000 O   0  0
   12.8804    5.9103    0.0000 C   0  0
   16.4344    6.3207    0.0000 C   0  0
   17.1454    5.9103    0.0000 O   0  0
   18.9052    5.8932    0.0000 O   0  0
   18.1568    6.1978    0.0000 P   0  0
   17.7947    5.5702    0.0000 O   0  5
   18.1568    6.9462    0.0000 O   0  0
   12.1638    6.3207    0.0000 C   0  0
   11.4475    5.9103    0.0000 C   0  0
   10.7310    6.3207    0.0000 C   0  0
   10.0146    5.9103    0.0000 C   0  0
    9.2983    6.3207    0.0000 C   0  0
    8.5818    5.9103    0.0000 C   0  0
    7.8655    6.3207    0.0000 C   0  0
    7.1492    5.9103    0.0000 C   0  0
    6.4327    6.3207    0.0000 C   0  0
    5.7164    5.9103    0.0000 C   0  0
    5.0000    6.3207    0.0000 C   0  0
   17.5974    5.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  CHG  2  12  -1  25   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050001

> <Synonyms>
LMGP10050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050001

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
26937

> <Molecular_Formula>
C16H36NO7P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.222941

$$$$

  SciTegic01210910592D

 29 27  0  0  0  0            999 V2000
   18.6520    6.1920    0.0000 C   0  0  1  0  0  0
   17.9379    6.6030    0.0000 C   0  0
   17.2237    6.1920    0.0000 O   0  0
   16.5098    6.6030    0.0000 C   0  0
   16.5098    7.4285    0.0000 O   0  0
   18.2393    5.4779    0.0000 O   0  0
   15.7957    6.1920    0.0000 C   0  0
   19.3662    6.6043    0.0000 C   0  0
   20.0804    6.1920    0.0000 O   0  0
   21.8483    6.1748    0.0000 O   0  0
   21.0964    6.4809    0.0000 P   0  0
   20.7327    5.8503    0.0000 O   0  5
   21.0964    7.2327    0.0000 O   0  0
   15.0757    6.6043    0.0000 C   0  0
   14.3560    6.1920    0.0000 C   0  0
   13.6363    6.6043    0.0000 C   0  0
   12.9166    6.1920    0.0000 C   0  0
   12.1969    6.6043    0.0000 C   0  0
   11.4772    6.1920    0.0000 C   0  0
   10.7575    6.6043    0.0000 C   0  0
   10.0378    6.6043    0.0000 C   0  0
    9.3182    6.1920    0.0000 C   0  0
    8.5985    6.6043    0.0000 C   0  0
    7.8788    6.1920    0.0000 C   0  0
    7.1591    6.6043    0.0000 C   0  0
    6.4394    6.1920    0.0000 C   0  0
    5.7197    6.6043    0.0000 C   0  0
    5.0000    6.1920    0.0000 C   0  0
   20.2763    5.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  12  -1  29   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050002

> <Synonyms>
LMGP10050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050002

> <Canonical_Smiles>
[NH4+].CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
26938

> <Molecular_Formula>
C20H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.269891

$$$$

  SciTegic01210910592D

 33 31  0  0  0  0            999 V2000
   21.7279    6.3452    0.0000 C   0  0  1  0  0  0
   21.0053    6.7612    0.0000 C   0  0
   20.2825    6.3452    0.0000 O   0  0
   19.5602    6.7612    0.0000 C   0  0
   19.5602    7.5963    0.0000 O   0  0
   21.3102    5.6226    0.0000 O   0  0
   18.8375    6.3452    0.0000 C   0  0
   22.4506    6.7624    0.0000 C   0  0
   23.1732    6.3452    0.0000 O   0  0
   24.9623    6.3278    0.0000 O   0  0
   24.2015    6.6375    0.0000 P   0  0
   23.8333    5.9994    0.0000 O   0  5
   24.2015    7.3983    0.0000 O   0  0
   18.1097    6.7624    0.0000 C   0  0
   17.3813    6.3452    0.0000 C   0  0
   16.6530    6.7624    0.0000 C   0  0
   15.9247    6.3452    0.0000 C   0  0
   15.1964    6.3452    0.0000 C   0  0
   14.4681    6.7624    0.0000 C   0  0
   13.7398    6.3452    0.0000 C   0  0
   13.0114    6.3452    0.0000 C   0  0
   12.2832    6.7624    0.0000 C   0  0
   11.5548    6.3452    0.0000 C   0  0
   10.8265    6.3452    0.0000 C   0  0
   10.0982    6.7624    0.0000 C   0  0
    9.3699    6.3452    0.0000 C   0  0
    8.6416    6.3452    0.0000 C   0  0
    7.9132    6.7624    0.0000 C   0  0
    7.1850    6.3452    0.0000 C   0  0
    6.4566    6.7624    0.0000 C   0  0
    5.7284    6.3452    0.0000 C   0  0
    5.0000    6.7624    0.0000 C   0  0
   23.9541    5.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  2  12  -1  33   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050003

> <Synonyms>
LMGP10050003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050003

> <Canonical_Smiles>
[NH4+].CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
26939

> <Molecular_Formula>
C24H44NO7P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.285541

$$$$

  SciTegic01210910592D

 31 29  0  0  0  0            999 V2000
   20.2203    6.1336    0.0000 C   0  0  1  0  0  0
   19.5002    6.5483    0.0000 C   0  0
   18.7799    6.1336    0.0000 O   0  0
   18.0597    6.5483    0.0000 C   0  0
   18.0597    7.3806    0.0000 O   0  0
   19.8040    5.4135    0.0000 O   0  0
   17.3397    6.1336    0.0000 C   0  0
   20.9408    6.5496    0.0000 C   0  0
   21.6609    6.1336    0.0000 O   0  0
   23.4440    6.1163    0.0000 O   0  0
   22.6857    6.4250    0.0000 P   0  0
   22.3189    5.7890    0.0000 O   0  5
   22.6857    7.1834    0.0000 O   0  0
   16.6141    6.5496    0.0000 C   0  0
   15.8883    6.1336    0.0000 C   0  0
   15.1623    6.5496    0.0000 C   0  0
   14.4366    6.1336    0.0000 C   0  0
   13.7106    6.5496    0.0000 C   0  0
   12.9848    6.1336    0.0000 C   0  0
   12.2588    6.5496    0.0000 C   0  0
   11.5329    6.1336    0.0000 C   0  0
   10.8071    6.1336    0.0000 C   0  0
   10.0812    6.5496    0.0000 C   0  0
    9.3553    6.1336    0.0000 C   0  0
    8.6293    6.1336    0.0000 C   0  0
    7.9035    6.5496    0.0000 C   0  0
    7.1776    6.1336    0.0000 C   0  0
    6.4518    6.1336    0.0000 C   0  0
    5.7258    6.5496    0.0000 C   0  0
    5.0000    6.1336    0.0000 C   0  0
   21.8131    5.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
M  CHG  2  12  -1  31   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050004

> <Synonyms>
LMGP10050004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050004

> <Canonical_Smiles>
[NH4+].CC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
26940

> <Molecular_Formula>
C22H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.269891

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   16.4394    5.7108    0.0000 C   0  0  1  0  0  0
   15.7286    6.1199    0.0000 C   0  0
   15.0177    5.7108    0.0000 O   0  0
   14.3072    6.1199    0.0000 C   0  0
   14.3072    6.9415    0.0000 O   0  0
   16.0286    5.0000    0.0000 O   0  0
   13.5964    5.7108    0.0000 C   0  0
   17.1502    6.1212    0.0000 C   0  0
   17.8611    5.7108    0.0000 O   0  0
   19.6208    5.6937    0.0000 O   0  0
   18.8725    5.9983    0.0000 P   0  0
   18.5104    5.3707    0.0000 O   0  0
   18.8725    6.7467    0.0000 O   0  0
   12.8798    6.1212    0.0000 C   0  0
   12.1634    5.7108    0.0000 C   0  0
   11.4471    6.1212    0.0000 C   0  0
   10.7307    5.7108    0.0000 C   0  0
   10.0144    6.1212    0.0000 C   0  0
    9.2980    5.7108    0.0000 C   0  0
    8.5817    6.1212    0.0000 C   0  0
    7.8654    5.7108    0.0000 C   0  0
    7.1490    6.1212    0.0000 C   0  0
    6.4327    5.7108    0.0000 C   0  0
    5.7163    6.1212    0.0000 C   0  0
    5.0000    5.7108    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050007

> <Synonyms>
LMGP10050007

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050007

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
26941

> <Molecular_Formula>
C17H35O7P

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.212042

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   16.4394    5.7108    0.0000 C   0  0
   15.7286    6.1199    0.0000 C   0  0
   15.0177    5.7108    0.0000 O   0  0
   14.3072    6.1199    0.0000 C   0  0
   14.3072    6.9415    0.0000 O   0  0
   16.0286    5.0000    0.0000 O   0  0
   13.5964    5.7108    0.0000 C   0  0
   17.1502    6.1212    0.0000 C   0  0
   17.8611    5.7108    0.0000 O   0  0
   19.6208    5.6937    0.0000 O   0  0
   18.8725    5.9983    0.0000 P   0  0
   18.5104    5.3707    0.0000 O   0  0
   18.8725    6.7467    0.0000 O   0  0
   12.8798    6.1212    0.0000 C   0  0
   12.1634    5.7108    0.0000 C   0  0
   11.4471    6.1212    0.0000 C   0  0
   10.7307    5.7108    0.0000 C   0  0
   10.0144    6.1212    0.0000 C   0  0
    9.2980    5.7108    0.0000 C   0  0
    8.5817    6.1212    0.0000 C   0  0
    7.8654    5.7108    0.0000 C   0  0
    7.1490    6.1212    0.0000 C   0  0
    6.4327    5.7108    0.0000 C   0  0
    5.7163    6.1212    0.0000 C   0  0
    5.0000    5.7108    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050009

> <Synonyms>
LMGP10050009

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050009

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O

> <MMDid>
26942

> <Molecular_Formula>
C17H35O7P

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.212042

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
   18.1520    6.4199    0.0000 C   0  0  1  0  0  0
   17.4258    6.8379    0.0000 C   0  0
   16.6995    6.4199    0.0000 O   0  0
   15.9735    6.8379    0.0000 C   0  0
   15.9735    7.6775    0.0000 O   0  0
   15.2473    6.4199    0.0000 C   0  0
   14.5149    6.8392    0.0000 C   0  0
   13.7831    6.4199    0.0000 C   0  0
   13.0513    6.8392    0.0000 C   0  0
   12.3192    6.4199    0.0000 C   0  0
   11.5874    6.8392    0.0000 C   0  0
   10.8553    6.4199    0.0000 C   0  0
   10.1235    6.8392    0.0000 C   0  0
    9.3916    6.4199    0.0000 C   0  0
    8.6596    6.8392    0.0000 C   0  0
    7.9278    6.4199    0.0000 C   0  0
    7.1957    6.8392    0.0000 C   0  0
    6.4639    6.4199    0.0000 C   0  0
    5.7320    6.8392    0.0000 C   0  0
    5.0000    6.4199    0.0000 C   0  0
   18.3201    5.5904    0.0000 O   0  0
   19.1610    5.4939    0.0000 P   0  0
   19.5126    6.2638    0.0000 O   0  0
   18.8890    6.8361    0.0000 C   0  0
   19.6486    5.1687    0.0000 O   0  0
   18.6786    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050012

> <Synonyms>
LMGP10050012

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O1

> <MMDid>
26943

> <Molecular_Formula>
C19H37O6P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.232777

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   21.0092    5.7231    0.0000 C   0  0  1  0  0  0
   20.2862    6.1392    0.0000 C   0  0
   19.5630    5.7231    0.0000 O   0  0
   18.8402    6.1392    0.0000 C   0  0
   18.8402    6.9751    0.0000 O   0  0
   20.5913    5.0000    0.0000 O   0  0
   18.1172    5.7231    0.0000 C   0  0
   21.7324    6.1405    0.0000 C   0  0
   22.4554    5.7231    0.0000 O   0  0
   24.2455    5.7057    0.0000 O   0  0
   23.4843    6.0155    0.0000 P   0  0
   23.1160    5.3772    0.0000 O   0  0
   23.4843    6.7769    0.0000 O   0  0
   17.3881    6.1405    0.0000 C   0  0
   16.6594    5.7231    0.0000 C   0  0
   15.9308    6.1405    0.0000 C   0  0
   15.2020    6.1405    0.0000 C   0  0
   14.4733    5.7231    0.0000 C   0  0
   13.7445    6.1405    0.0000 C   0  0
   13.0159    6.1405    0.0000 C   0  0
   12.2872    5.7231    0.0000 C   0  0
   11.5584    6.1405    0.0000 C   0  0
   10.8298    6.1405    0.0000 C   0  0
   10.1010    5.7231    0.0000 C   0  0
    9.3723    6.1405    0.0000 C   0  0
    8.6437    6.1405    0.0000 C   0  0
    7.9149    5.7231    0.0000 C   0  0
    7.1862    6.1405    0.0000 C   0  0
    6.4574    5.7231    0.0000 C   0  0
    5.7288    6.1405    0.0000 C   0  0
    5.0000    5.7231    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP10050013

> <Synonyms>
LMGP10050013

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP10050013

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
26944

> <Molecular_Formula>
C23H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.243342

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3457    6.9522    0.0000 C   0  0  1  0  0  0
   17.6352    7.3612    0.0000 C   0  0
   16.9245    6.9522    0.0000 O   0  0
   16.2140    7.3612    0.0000 C   0  0
   16.2140    8.1826    0.0000 O   0  0
   17.9350    6.2416    0.0000 O   0  0
   15.5036    6.9522    0.0000 C   0  0
   14.7928    7.3612    0.0000 C   0  0
   14.0823    6.9522    0.0000 C   0  0
   13.3717    7.3612    0.0000 C   0  0
   12.6611    6.9522    0.0000 C   0  0
   11.9506    7.3612    0.0000 C   0  0
   11.2401    6.9522    0.0000 C   0  0
   10.5294    7.3612    0.0000 C   0  0
    9.8188    6.9522    0.0000 C   0  0
    9.1083    7.3612    0.0000 C   0  0
    8.3978    6.9522    0.0000 C   0  0
    7.6872    7.3625    0.0000 C   0  0
    6.9765    6.9522    0.0000 C   0  0
    6.2658    7.3625    0.0000 C   0  0
    5.5551    6.9522    0.0000 C   0  0
   19.0564    7.3625    0.0000 C   0  0
   19.7671    6.9522    0.0000 O   0  0
   21.7057    6.9687    0.0000 O   0  0
   20.9577    7.2735    0.0000 P   0  0
   20.5956    6.6459    0.0000 O   0  0
   20.9577    8.0215    0.0000 O   0  0
   17.1907    5.8215    0.0000 C   0  0
   17.1907    5.0000    0.0000 O   0  0
   16.4801    6.2321    0.0000 C   0  0
   15.7696    5.8215    0.0000 C   0  0
   15.0590    6.2321    0.0000 C   0  0
   14.3484    5.8215    0.0000 C   0  0
   13.6378    6.2321    0.0000 C   0  0
   12.9272    5.8215    0.0000 C   0  0
   12.2167    6.2321    0.0000 C   0  0
   11.5060    5.8215    0.0000 C   0  0
   10.6855    5.8215    0.0000 C   0  0
    9.9748    6.2319    0.0000 C   0  0
    9.2642    5.8215    0.0000 C   0  0
    8.5535    6.2319    0.0000 C   0  0
    7.8428    5.8215    0.0000 C   0  0
    7.1320    6.2319    0.0000 C   0  0
    6.4214    5.8215    0.0000 C   0  0
    5.7107    6.2319    0.0000 C   0  0
    5.0000    5.8215    0.0000 C   0  0
   23.3786    6.9367    0.0000 O   0  0
   22.6306    7.2413    0.0000 P   0  0
   22.2685    6.6138    0.0000 O   0  0
   22.6306    7.9895    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1  6  1  6
 22  1  1  0
 23 22  1  0
 25 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 28  6  1  0
 48 47  1  0
 48 50  2  0
 49 48  1  0
 24 48  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP11010001

> <Synonyms>
LMGP11010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP11010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26945

> <Molecular_Formula>
C37H72O11P2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.454989

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.3242    6.9554    0.0000 C   0  0  1  0  0  0
   18.6125    7.3650    0.0000 C   0  0
   17.9007    6.9554    0.0000 O   0  0
   17.1891    7.3650    0.0000 C   0  0
   17.1891    8.1878    0.0000 O   0  0
   18.9129    6.2437    0.0000 O   0  0
   16.4774    6.9554    0.0000 C   0  0
   20.0362    7.3663    0.0000 C   0  0
   20.7479    6.9554    0.0000 O   0  0
   22.5100    6.9382    0.0000 O   0  0
   21.7608    7.2433    0.0000 P   0  0
   21.3982    6.6149    0.0000 O   0  0
   21.7608    7.9928    0.0000 O   0  0
   18.1673    5.8231    0.0000 C   0  0
   18.1673    5.0000    0.0000 O   0  0
   17.4555    6.2343    0.0000 C   0  0
   16.7380    5.8231    0.0000 C   0  0
   16.0206    6.2342    0.0000 C   0  0
   15.3032    5.8231    0.0000 C   0  0
   14.5859    6.2342    0.0000 C   0  0
   13.8685    5.8231    0.0000 C   0  0
   13.1511    6.2342    0.0000 C   0  0
   12.4337    5.8231    0.0000 C   0  0
   11.7163    5.8231    0.0000 C   0  0
   10.9989    6.2342    0.0000 C   0  0
   10.2817    5.8231    0.0000 C   0  0
    9.5643    6.2342    0.0000 C   0  0
    8.8469    5.8231    0.0000 C   0  0
    8.1295    6.2342    0.0000 C   0  0
    7.4121    5.8231    0.0000 C   0  0
    6.6948    6.2342    0.0000 C   0  0
    5.9774    5.8231    0.0000 C   0  0
   15.7605    7.3663    0.0000 C   0  0
   15.0431    6.9554    0.0000 C   0  0
   14.3259    7.3663    0.0000 C   0  0
   13.6084    6.9554    0.0000 C   0  0
   12.8911    7.3663    0.0000 C   0  0
   12.1737    6.9554    0.0000 C   0  0
   11.4563    7.3663    0.0000 C   0  0
   10.7390    7.3663    0.0000 C   0  0
   10.0216    6.9554    0.0000 C   0  0
    9.3042    7.3663    0.0000 C   0  0
    8.5868    6.9554    0.0000 C   0  0
    7.8695    7.3663    0.0000 C   0  0
    7.1521    6.9554    0.0000 C   0  0
    6.4348    7.3663    0.0000 C   0  0
    5.7174    6.9554    0.0000 C   0  0
    5.0000    7.3663    0.0000 C   0  0
   24.3706    6.9089    0.0000 O   0  0
   23.6213    7.2139    0.0000 P   0  0
   23.2588    6.5855    0.0000 O   0  0
   23.6213    7.9633    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 50 49  1  0
 50 51  1  0
 50 52  2  0
 50 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP11010002

> <Synonyms>
LMGP11010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP11010002

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26946

> <Molecular_Formula>
C39H74O11P2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.470639

$$$$

  SciTegic01210910592D

116113  0  0  0  0            999 V2000
   24.1633    9.9125    0.0000 P   0  0
   24.1633   10.6358    0.0000 O   0  0
   23.9766    9.2134    0.0000 O   0  0
   24.8622    9.7258    0.0000 O   0  5
   24.4862    8.7026    0.0000 C   0  0
   24.3010    8.0049    0.0000 C   0  0
   24.6627    7.3792    0.0000 C   0  0
   19.7768    6.0809    0.0000 C   0  0
   20.4040    5.0000    0.0000 O   0  0
   20.4040    5.7191    0.0000 C   0  0
   21.0398    6.0809    0.0000 O   0  0
   18.8783    6.7067    0.0000 C   0  0
   19.5055    7.7905    0.0000 O   0  0
   19.5055    7.0655    0.0000 C   0  0
   20.1500    6.7067    0.0000 O   0  0
   21.4045    6.7067    0.0000 C   0  0  2  0  0  0
   20.7772    7.0655    0.0000 C   0  0
   22.0289    7.0655    0.0000 C   0  0
   20.2767    9.1142    0.0000 C   0  0
   20.9125    8.0333    0.0000 O   0  0
   20.9125    8.7524    0.0000 C   0  0
   21.5440    9.1142    0.0000 O   0  0
   19.3781    9.7400    0.0000 C   0  0
   20.0097   10.8237    0.0000 O   0  0
   20.0097   10.1017    0.0000 C   0  0
   20.6499    9.7400    0.0000 O   0  0
   21.9015    9.7400    0.0000 C   0  0  2  0  0  0
   21.2771   10.1017    0.0000 C   0  0
   23.6020    8.1916    0.0000 O   0  0
   24.2286    6.5679    0.0000 O   0  0
   23.5482    6.8797    0.0000 P   0  0
   23.5482    7.5886    0.0000 O   0  0
   22.5182   10.0605    0.0000 C   0  0
   23.2929    6.2275    0.0000 O   0  5
   23.1311    9.7066    0.0000 O   0  0
   22.5789    6.7480    0.0000 O   0  0
   18.7475   10.1017    0.0000 C   0  0
   18.1167    9.7400    0.0000 C   0  0
   17.4859   10.1017    0.0000 C   0  0
   16.8550    9.7400    0.0000 C   0  0
   16.2242   10.1017    0.0000 C   0  0
   15.5933    9.7400    0.0000 C   0  0
   14.9625   10.1017    0.0000 C   0  0
   14.3317    9.7400    0.0000 C   0  0
   13.7009   10.1017    0.0000 C   0  0
   13.0701    9.7400    0.0000 C   0  0
   12.4393   10.1017    0.0000 C   0  0
   11.8084    9.7400    0.0000 C   0  0
   11.1776   10.1017    0.0000 C   0  0
   10.5468   10.1017    0.0000 C   0  0
    9.9160    9.7400    0.0000 C   0  0
    9.2852   10.1017    0.0000 C   0  0
    8.6544    9.7400    0.0000 C   0  0
    8.0236   10.1017    0.0000 C   0  0
    7.3927    9.7400    0.0000 C   0  0
    6.7619   10.1017    0.0000 C   0  0
    6.1311    9.7400    0.0000 C   0  0
    5.5003   10.1017    0.0000 C   0  0
   19.6464    8.7524    0.0000 C   0  0
   19.0156    9.1142    0.0000 C   0  0
   18.3848    8.7524    0.0000 C   0  0
   17.7539    9.1142    0.0000 C   0  0
   17.1231    8.7524    0.0000 C   0  0
   16.4923    9.1142    0.0000 C   0  0
   15.8615    8.7524    0.0000 C   0  0
   15.2307    9.1142    0.0000 C   0  0
   14.5999    8.7524    0.0000 C   0  0
   13.9690    9.1142    0.0000 C   0  0
   13.3382    8.7524    0.0000 C   0  0
   12.7073    9.1142    0.0000 C   0  0
   12.0765    8.7524    0.0000 C   0  0
   11.4457    8.7524    0.0000 C   0  0
   10.8149    9.1142    0.0000 C   0  0
   10.1841    8.7524    0.0000 C   0  0
    9.5533    9.1142    0.0000 C   0  0
    8.9224    8.7524    0.0000 C   0  0
    8.2916    9.1142    0.0000 C   0  0
    7.6608    8.7524    0.0000 C   0  0
    7.0300    9.1142    0.0000 C   0  0
    6.3992    8.7524    0.0000 C   0  0
   18.2472    7.0655    0.0000 C   0  0
   17.6164    6.7067    0.0000 C   0  0
   16.9856    7.0655    0.0000 C   0  0
   16.3547    6.7067    0.0000 C   0  0
   15.7239    7.0655    0.0000 C   0  0
   15.0931    6.7067    0.0000 C   0  0
   14.4623    7.0655    0.0000 C   0  0
   13.8315    6.7067    0.0000 C   0  0
   13.2007    7.0655    0.0000 C   0  0
   12.5698    6.7067    0.0000 C   0  0
   11.9390    7.0655    0.0000 C   0  0
   11.3081    6.7067    0.0000 C   0  0
   10.6773    7.0655    0.0000 C   0  0
   10.0465    7.0655    0.0000 C   0  0
    9.4157    6.7067    0.0000 C   0  0
    8.7849    7.0655    0.0000 C   0  0
    8.1541    6.7067    0.0000 C   0  0
    7.5233    7.0655    0.0000 C   0  0
    6.8924    6.7067    0.0000 C   0  0
    6.2616    7.0655    0.0000 C   0  0
    5.6308    6.7067    0.0000 C   0  0
    5.0000    7.0655    0.0000 C   0  0
   19.1461    5.7191    0.0000 C   0  0
   18.5153    6.0809    0.0000 C   0  0
   17.8844    5.7191    0.0000 C   0  0
   17.2536    6.0809    0.0000 C   0  0
   16.6228    5.7191    0.0000 C   0  0
   15.9920    6.0809    0.0000 C   0  0
   15.3612    5.7191    0.0000 C   0  0
   14.7304    5.7191    0.0000 C   0  0
   14.0996    6.0809    0.0000 C   0  0
   13.4688    5.7191    0.0000 C   0  0
   12.8379    6.0809    0.0000 C   0  0
   12.2071    5.7191    0.0000 C   0  0
   22.7596    5.2454    0.0000 N   0  3
   24.5023   11.3449    0.0000 N   0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
 16 18  1  0
 20 21  2  0
 19 21  1  0
 21 22  1  0
 24 25  2  0
 23 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
  6 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 33 27  1  0
 33 35  1  0
 18 36  1  0
 35  1  1  0
 36 31  1  0
 27 22  1  6
 16 11  1  6
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 19 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 12 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
  8103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  2  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
M  CHG  4   4  -1  34  -1 115   1 116   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP12010002

> <Synonyms>
LMGP12010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP12010002

> <Canonical_Smiles>
[NH4+].[NH4+].CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
26947

> <Molecular_Formula>
C95H184N2O17P2

> <H_Count>
184

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1687.307027

$$$$

  SciTegic01210910592D

 87 84  0  0  0  0            999 V2000
   19.4914   10.5377    0.0000 P   0  0
   19.4914   11.3531    0.0000 O   0  0
   19.2808    9.7496    0.0000 O   0  0
   20.2793   10.3272    0.0000 O   0  5
   19.8553    9.1738    0.0000 C   0  0
   19.6465    8.3873    0.0000 C   0  0
   20.0543    7.6819    0.0000 C   0  0
   14.5466    6.2184    0.0000 C   0  0
   15.2536    5.0000    0.0000 O   0  0
   15.2536    5.8106    0.0000 C   0  0
   15.9703    6.2184    0.0000 O   0  0
   13.5337    6.9239    0.0000 C   0  0
   14.2408    8.1456    0.0000 O   0  0
   14.2408    7.3284    0.0000 C   0  0
   14.9672    6.9239    0.0000 O   0  0
   16.3814    6.9239    0.0000 C   0  0  2  0  0  0
   15.6743    7.3284    0.0000 C   0  0
   17.0852    7.3284    0.0000 C   0  0
   15.1100    9.6377    0.0000 C   0  0
   15.8268    8.4193    0.0000 O   0  0
   15.8268    9.2300    0.0000 C   0  0
   16.5386    9.6377    0.0000 O   0  0
   14.0971   10.3433    0.0000 C   0  0
   14.8091   11.5648    0.0000 O   0  0
   14.8091   10.7509    0.0000 C   0  0
   15.5308   10.3433    0.0000 O   0  0
   16.9416   10.3433    0.0000 C   0  0  2  0  0  0
   16.2378   10.7509    0.0000 C   0  0
   18.8586    8.5978    0.0000 O   0  0
   19.5650    6.7673    0.0000 O   0  0
   18.7979    7.1189    0.0000 P   0  0
   18.7979    7.9181    0.0000 O   0  0
   17.6369   10.7045    0.0000 C   0  0
   18.5102    6.3837    0.0000 O   0  5
   18.3278   10.3056    0.0000 O   0  0
   17.7053    6.9704    0.0000 O   0  0
   13.3861   10.7509    0.0000 C   0  0
   12.6750   10.3433    0.0000 C   0  0
   11.9640   10.7509    0.0000 C   0  0
   11.2529   10.3433    0.0000 C   0  0
   10.5417   10.7509    0.0000 C   0  0
    9.8306   10.3433    0.0000 C   0  0
    9.1195   10.7509    0.0000 C   0  0
   14.3995    9.2300    0.0000 C   0  0
   13.6884    9.6377    0.0000 C   0  0
   12.9773    9.2300    0.0000 C   0  0
   12.2662    9.6377    0.0000 C   0  0
   11.5550    9.2300    0.0000 C   0  0
   10.8439    9.6377    0.0000 C   0  0
   10.1329    9.2300    0.0000 C   0  0
    9.4218    9.2300    0.0000 C   0  0
    8.7106    9.6377    0.0000 C   0  0
    7.9995    9.2300    0.0000 C   0  0
    7.2884    9.6377    0.0000 C   0  0
    6.5774    9.2300    0.0000 C   0  0
   12.8222    7.3284    0.0000 C   0  0
   12.1111    6.9239    0.0000 C   0  0
   11.4000    7.3284    0.0000 C   0  0
   10.6889    6.9239    0.0000 C   0  0
    9.9778    7.3284    0.0000 C   0  0
    9.2667    6.9239    0.0000 C   0  0
    8.5556    7.3284    0.0000 C   0  0
    7.8444    7.3284    0.0000 C   0  0
    7.1333    6.9239    0.0000 C   0  0
    6.4223    7.3284    0.0000 C   0  0
    5.7112    6.9239    0.0000 C   0  0
    5.0000    7.3284    0.0000 C   0  0
   13.8355    5.8106    0.0000 C   0  0
   13.1244    6.2184    0.0000 C   0  0
   12.4134    5.8106    0.0000 C   0  0
   11.7023    6.2184    0.0000 C   0  0
   10.9911    5.8106    0.0000 C   0  0
   10.2800    6.2184    0.0000 C   0  0
    9.5689    5.8106    0.0000 C   0  0
    8.3302   10.7509    0.0000 C   0  0
    7.6342   10.3491    0.0000 C   0  0
    6.9383   10.7509    0.0000 C   0  0
    6.2423   10.3491    0.0000 C   0  0
    5.5464   10.7509    0.0000 C   0  0
    8.8834    6.2064    0.0000 C   0  0
    8.0483    6.2064    0.0000 C   0  0
    7.2930    5.7704    0.0000 C   0  0
    6.5377    6.2064    0.0000 C   0  0
    5.7824    5.7704    0.0000 C   0  0
    5.0271    6.2064    0.0000 C   0  0
   17.7343    5.3659    0.0000 N   0  3
   20.1433   11.0285    0.0000 N   0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
 16 18  1  0
 20 21  2  0
 19 21  1  0
 21 22  1  0
 24 25  2  0
 23 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
  6 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 33 27  1  0
 33 35  1  0
 18 36  1  0
 35  1  1  0
 36 31  1  0
 27 22  1  6
 16 11  1  6
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 19 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 12 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
  8 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 43 75  2  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 74  1  0
 80 81  2  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
M  CHG  4   4  -1  34  -1  86   1  87   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP12010003

> <Synonyms>
LMGP12010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP12010003

> <Canonical_Smiles>
[NH4+].[NH4+].CCCC\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
26948

> <Molecular_Formula>
C66H126N2O17P2

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1280.853177

$$$$

  SciTegic01210910592D

 91 88  0  0  0  0            999 V2000
   20.2061   10.5391    0.0000 P   0  0
   20.2061   11.3547    0.0000 O   0  0
   19.9955    9.7508    0.0000 O   0  0
   20.9942   10.3286    0.0000 O   0  5
   20.5701    9.1748    0.0000 C   0  0
   20.3613    8.3882    0.0000 C   0  0
   20.7692    7.6826    0.0000 C   0  0
   15.2601    6.2187    0.0000 C   0  0
   15.9673    5.0000    0.0000 O   0  0
   15.9673    5.8108    0.0000 C   0  0
   16.6841    6.2187    0.0000 O   0  0
   14.2469    6.9244    0.0000 C   0  0
   14.9542    8.1463    0.0000 O   0  0
   14.9542    7.3290    0.0000 C   0  0
   15.6808    6.9244    0.0000 O   0  0
   17.0954    6.9244    0.0000 C   0  0  2  0  0  0
   16.3881    7.3290    0.0000 C   0  0
   17.7994    7.3290    0.0000 C   0  0
   15.8237    9.6389    0.0000 C   0  0
   16.5406    8.4202    0.0000 O   0  0
   16.5406    9.2310    0.0000 C   0  0
   17.2527    9.6389    0.0000 O   0  0
   14.8105   10.3446    0.0000 C   0  0
   15.5227   11.5665    0.0000 O   0  0
   15.5227   10.7523    0.0000 C   0  0
   16.2445   10.3446    0.0000 O   0  0
   17.6557   10.3446    0.0000 C   0  0  2  0  0  0
   16.9518   10.7523    0.0000 C   0  0
   19.5732    8.5987    0.0000 O   0  0
   20.2797    6.7678    0.0000 O   0  0
   19.5125    7.1194    0.0000 P   0  0
   19.5125    7.9188    0.0000 O   0  0
   18.3511   10.7059    0.0000 C   0  0
   19.2247    6.3840    0.0000 O   0  5
   19.0422   10.3069    0.0000 O   0  0
   18.4195    6.9709    0.0000 O   0  0
   14.0995   10.7523    0.0000 C   0  0
   13.3882   10.3446    0.0000 C   0  0
   12.6768   10.7523    0.0000 C   0  0
   11.9656   10.3446    0.0000 C   0  0
   11.2543   10.7523    0.0000 C   0  0
   10.5430   10.3446    0.0000 C   0  0
    9.8318   10.7523    0.0000 C   0  0
    9.1205   10.3446    0.0000 C   0  0
    8.4092   10.7523    0.0000 C   0  0
    7.6980   10.3446    0.0000 C   0  0
    6.9866   10.7523    0.0000 C   0  0
    6.2753   10.3446    0.0000 C   0  0
    5.5641   10.7523    0.0000 C   0  0
   15.1130    9.2310    0.0000 C   0  0
   14.4018    9.6389    0.0000 C   0  0
   13.6904    9.2310    0.0000 C   0  0
   12.9791    9.6389    0.0000 C   0  0
   12.2679    9.2310    0.0000 C   0  0
   11.5566    9.6389    0.0000 C   0  0
   10.8454    9.2310    0.0000 C   0  0
   10.1341    9.6389    0.0000 C   0  0
    9.4228    9.2310    0.0000 C   0  0
    8.7115    9.6389    0.0000 C   0  0
    8.0002    9.2310    0.0000 C   0  0
    7.2889    9.6389    0.0000 C   0  0
    6.5777    9.2310    0.0000 C   0  0
   13.5354    7.3290    0.0000 C   0  0
   12.8241    6.9244    0.0000 C   0  0
   12.1128    7.3290    0.0000 C   0  0
   11.4015    6.9244    0.0000 C   0  0
   10.6902    7.3290    0.0000 C   0  0
    9.9790    6.9244    0.0000 C   0  0
    9.2677    7.3290    0.0000 C   0  0
    8.5564    6.9244    0.0000 C   0  0
    7.8452    7.3290    0.0000 C   0  0
    7.1339    6.9244    0.0000 C   0  0
    6.4225    7.3290    0.0000 C   0  0
    5.7113    6.9244    0.0000 C   0  0
    5.0000    7.3290    0.0000 C   0  0
   14.5490    5.8108    0.0000 C   0  0
   13.8377    6.2187    0.0000 C   0  0
   13.1263    5.8108    0.0000 C   0  0
   12.4151    6.2187    0.0000 C   0  0
   11.7038    5.8108    0.0000 C   0  0
   10.9925    6.2187    0.0000 C   0  0
   10.2813    5.8108    0.0000 C   0  0
    9.5700    5.8108    0.0000 C   0  0
    8.8587    6.2187    0.0000 C   0  0
    8.1474    5.8108    0.0000 C   0  0
    7.4361    6.2187    0.0000 C   0  0
    6.7248    5.8108    0.0000 C   0  0
    6.0136    6.2187    0.0000 C   0  0
    5.3023    5.8108    0.0000 C   0  0
   18.3483    5.4452    0.0000 N   0  3
   20.7233   11.0939    0.0000 N   0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
 16 18  1  0
 20 21  2  0
 19 21  1  0
 21 22  1  0
 24 25  2  0
 23 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
  6 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 33 27  1  0
 33 35  1  0
 18 36  1  0
 35  1  1  0
 36 31  1  0
 27 22  1  6
 16 11  1  6
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 19 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 12 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
  8 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  CHG  4   4  -1  34  -1  90   1  91   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP12010004

> <Synonyms>
LMGP12010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP12010004

> <Canonical_Smiles>
[NH4+].[NH4+].CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
26949

> <Molecular_Formula>
C70H140N2O17P2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1342.962727

$$$$

  SciTegic01210910592D

110107  0  0  0  0            999 V2000
   24.1128   10.2082    0.0000 P   0  0
   24.1128   10.9751    0.0000 O   0  0
   23.9149    9.4670    0.0000 O   0  0
   24.8539   10.0103    0.0000 O   0  5
   24.4551    8.9254    0.0000 C   0  0
   24.2589    8.1858    0.0000 C   0  0
   24.6423    7.5224    0.0000 C   0  0
   19.4623    6.1459    0.0000 C   0  0
   20.1273    5.0000    0.0000 O   0  0
   20.1273    5.7624    0.0000 C   0  0
   20.8013    6.1459    0.0000 O   0  0
   18.5097    6.8095    0.0000 C   0  0
   19.1747    7.9584    0.0000 O   0  0
   19.1747    7.1899    0.0000 C   0  0
   19.8579    6.8095    0.0000 O   0  0
   21.1880    6.8095    0.0000 C   0  0  2  0  0  0
   20.5230    7.1899    0.0000 C   0  0
   21.8499    7.1899    0.0000 C   0  0
   19.9923    9.3618    0.0000 C   0  0
   20.6663    8.2159    0.0000 O   0  0
   20.6663    8.9783    0.0000 C   0  0
   21.3358    9.3618    0.0000 O   0  0
   19.0396   10.0254    0.0000 C   0  0
   19.7092   11.1743    0.0000 O   0  0
   19.7092   10.4088    0.0000 C   0  0
   20.3879   10.0254    0.0000 O   0  0
   21.7149   10.0254    0.0000 C   0  0  2  0  0  0
   21.0530   10.4088    0.0000 C   0  0
   23.5179    8.3837    0.0000 O   0  0
   24.1822    6.6622    0.0000 O   0  0
   23.4607    6.9928    0.0000 P   0  0
   23.4607    7.7445    0.0000 O   0  0
   22.3687   10.3651    0.0000 C   0  0
   23.1902    6.3013    0.0000 O   0  5
   23.0186    9.9900    0.0000 O   0  0
   22.4331    6.8532    0.0000 O   0  0
   18.3709   10.4088    0.0000 C   0  0
   17.7021   10.0254    0.0000 C   0  0
   17.0334   10.4088    0.0000 C   0  0
   16.3646   10.0254    0.0000 C   0  0
   15.6958   10.4088    0.0000 C   0  0
   15.0270   10.0254    0.0000 C   0  0
   14.3582   10.4088    0.0000 C   0  0
   13.6894   10.0254    0.0000 C   0  0
   13.0206   10.4088    0.0000 C   0  0
   12.3518   10.0254    0.0000 C   0  0
   11.6830   10.4088    0.0000 C   0  0
   11.0142   10.4088    0.0000 C   0  0
   10.3454   10.0254    0.0000 C   0  0
    8.1566   10.4561    0.0000 C   0  0
    7.6060   10.1199    0.0000 C   0  0
    6.9372   10.5033    0.0000 C   0  0
    6.2683   10.1199    0.0000 C   0  0
    5.5995   10.5033    0.0000 C   0  0
   19.3240    8.9783    0.0000 C   0  0
   18.6552    9.3618    0.0000 C   0  0
   17.9864    8.9783    0.0000 C   0  0
   17.3176    9.3618    0.0000 C   0  0
   16.6488    8.9783    0.0000 C   0  0
   15.9800    9.3618    0.0000 C   0  0
   15.3113    8.9783    0.0000 C   0  0
   14.6424    9.3618    0.0000 C   0  0
   13.9736    8.9783    0.0000 C   0  0
   13.3048    9.3618    0.0000 C   0  0
   12.6360    8.9783    0.0000 C   0  0
   11.9672    8.9783    0.0000 C   0  0
   11.2985    9.3618    0.0000 C   0  0
   10.6297    8.9783    0.0000 C   0  0
    9.0859    8.8838    0.0000 C   0  0
    8.4171    9.2673    0.0000 C   0  0
    7.7483    8.8838    0.0000 C   0  0
    7.1977    9.3145    0.0000 C   0  0
    6.4107    8.8838    0.0000 C   0  0
   17.8405    7.1899    0.0000 C   0  0
   17.1718    6.8095    0.0000 C   0  0
   16.5030    7.1899    0.0000 C   0  0
   15.8342    6.8095    0.0000 C   0  0
   15.1654    7.1899    0.0000 C   0  0
   14.4966    6.8095    0.0000 C   0  0
   13.8278    7.1899    0.0000 C   0  0
   13.1590    6.8095    0.0000 C   0  0
   12.4902    7.1899    0.0000 C   0  0
   11.8214    6.8095    0.0000 C   0  0
   11.1526    7.1899    0.0000 C   0  0
   10.4838    7.1899    0.0000 C   0  0
    9.8150    6.8095    0.0000 C   0  0
    9.1462    7.1899    0.0000 C   0  0
    8.4944    6.7385    0.0000 C   0  0
    7.8256    7.1189    0.0000 C   0  0
    7.1568    6.7385    0.0000 C   0  0
    6.4880    7.1189    0.0000 C   0  0
    5.8192    6.7385    0.0000 C   0  0
   18.7936    5.7624    0.0000 C   0  0
   18.1248    6.1459    0.0000 C   0  0
   17.4560    5.7624    0.0000 C   0  0
   16.7872    6.1459    0.0000 C   0  0
   16.1184    5.7624    0.0000 C   0  0
   15.4497    6.1459    0.0000 C   0  0
   14.7809    5.7624    0.0000 C   0  0
   14.1120    5.7624    0.0000 C   0  0
   13.4432    6.1459    0.0000 C   0  0
   12.7744    5.7624    0.0000 C   0  0
   12.1056    6.1459    0.0000 C   0  0
   11.4369    5.7624    0.0000 C   0  0
    5.0000    7.2115    0.0000 C   0  0
    9.8105    9.4512    0.0000 C   0  0
    9.5263   10.4983    0.0000 C   0  0
    8.8254   10.0727    0.0000 C   0  0
   22.4781    5.2117    0.0000 N   0  3
   24.7400   10.8072    0.0000 N   0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
 16 18  1  0
 20 21  2  0
 19 21  1  0
 21 22  1  0
 24 25  2  0
 23 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
  6 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 33 27  1  0
 33 35  1  0
 18 36  1  0
 35  1  1  0
 36 31  1  0
 27 22  1  6
 16 11  1  6
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 19 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 12 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
  8 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  2  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
 87 88  1  0
 92105  1  0
 68106  1  0
106 69  1  0
 49107  1  0
107108  1  0
 50108  1  0
M  CHG  4   4  -1  34  -1 109   1 110   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP12010005

> <Synonyms>
LMGP12010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP12010005

> <Canonical_Smiles>
[NH4+].[NH4+].CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
26950

> <Molecular_Formula>
C89H172N2O17P2

> <H_Count>
172

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1603.213127

$$$$

  SciTegic01210910592D

 96 95  0  0  0  0            999 V2000
   21.3558   10.5491    0.0000 P   0  0
   21.3558   11.3662    0.0000 O   0  0
   21.1450    9.7594    0.0000 O   0  0
   22.1454   10.3382    0.0000 O   0  0
   21.7205    9.1823    0.0000 C   0  0
   21.5114    8.3943    0.0000 C   0  0  2  0  0  0
   21.9200    7.6874    0.0000 C   0  0
   16.4009    6.2209    0.0000 C   0  0
   17.1094    5.0000    0.0000 O   0  0
   17.1094    5.8123    0.0000 C   0  0
   17.8275    6.2209    0.0000 O   0  0
   15.3859    6.9279    0.0000 C   0  0
   16.0945    8.1520    0.0000 O   0  0
   16.0945    7.3332    0.0000 C   0  0
   16.8225    6.9279    0.0000 O   0  0
   18.2395    6.9279    0.0000 C   0  0  2  0  0  0
   17.5309    7.3332    0.0000 C   0  0
   18.9448    7.3332    0.0000 C   0  0
   16.9655    9.6473    0.0000 C   0  0
   17.6838    8.4264    0.0000 O   0  0
   17.6838    9.2387    0.0000 C   0  0
   18.3971    9.6473    0.0000 O   0  0
   15.9505   10.3542    0.0000 C   0  0
   16.6640   11.5783    0.0000 O   0  0
   16.6640   10.7627    0.0000 C   0  0
   17.3872   10.3542    0.0000 O   0  0
   18.8009   10.3542    0.0000 C   0  0  2  0  0  0
   18.0956   10.7627    0.0000 C   0  0
   20.7218    8.6052    0.0000 O   0  0
   21.4296    6.7710    0.0000 O   0  0
   20.6610    7.1232    0.0000 P   0  0
   20.6610    7.9241    0.0000 O   0  0
   19.4976   10.7162    0.0000 C   0  0
   20.3727    6.3865    0.0000 O   0  0
   20.1899   10.3165    0.0000 O   0  0
   19.5662    6.9745    0.0000 O   0  0
   15.2382   10.7627    0.0000 C   0  0
   14.5256   10.3542    0.0000 C   0  0
   13.8131   10.7627    0.0000 C   0  0
   13.1005   10.3542    0.0000 C   0  0
   12.3879   10.7627    0.0000 C   0  0
   11.6753   10.3542    0.0000 C   0  0
   10.9628   10.7627    0.0000 C   0  0
   10.2502   10.3542    0.0000 C   0  0
    9.5377   10.7627    0.0000 C   0  0
    8.8251   10.3542    0.0000 C   0  0
    8.1125   10.7627    0.0000 C   0  0
    7.4000   10.3542    0.0000 C   0  0
    6.6874   10.7627    0.0000 C   0  0
    5.9748   10.3542    0.0000 C   0  0
   16.2536    9.2387    0.0000 C   0  0
   15.5410    9.6473    0.0000 C   0  0
   14.8285    9.2387    0.0000 C   0  0
   14.1158    9.6473    0.0000 C   0  0
   13.4033    9.2387    0.0000 C   0  0
   12.6907    9.6473    0.0000 C   0  0
   11.9782    9.2387    0.0000 C   0  0
   11.2656    9.6473    0.0000 C   0  0
   10.5531    9.2387    0.0000 C   0  0
    9.8405    9.2387    0.0000 C   0  0
    9.1280    9.6473    0.0000 C   0  0
    8.4154    9.2387    0.0000 C   0  0
    7.7028    9.6473    0.0000 C   0  0
    6.9902    9.2387    0.0000 C   0  0
    6.2777    9.6473    0.0000 C   0  0
    5.5651    9.2387    0.0000 C   0  0
   14.6731    7.3332    0.0000 C   0  0
   13.9605    6.9279    0.0000 C   0  0
   13.2480    7.3332    0.0000 C   0  0
   12.5354    6.9279    0.0000 C   0  0
   11.8228    7.3332    0.0000 C   0  0
   11.1102    6.9279    0.0000 C   0  0
   10.3977    7.3332    0.0000 C   0  0
    9.6851    6.9279    0.0000 C   0  0
    8.9726    7.3332    0.0000 C   0  0
    8.2600    6.9279    0.0000 C   0  0
    7.5474    7.3332    0.0000 C   0  0
    6.8349    6.9279    0.0000 C   0  0
    6.1223    7.3332    0.0000 C   0  0
    5.4097    6.9279    0.0000 C   0  0
   15.6885    5.8123    0.0000 C   0  0
   14.9759    6.2209    0.0000 C   0  0
   14.2634    5.8123    0.0000 C   0  0
   13.5508    6.2209    0.0000 C   0  0
   12.8382    5.8123    0.0000 C   0  0
   12.1256    6.2209    0.0000 C   0  0
   11.4131    5.8123    0.0000 C   0  0
   10.7005    6.2209    0.0000 C   0  0
    9.9880    5.8123    0.0000 C   0  0
    9.2754    5.8123    0.0000 C   0  0
    8.5629    6.2209    0.0000 C   0  0
    7.8503    5.8123    0.0000 C   0  0
    7.1377    6.2209    0.0000 C   0  0
    6.4251    5.8123    0.0000 C   0  0
    5.7126    6.2209    0.0000 C   0  0
    5.0000    5.8123    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
 12 14  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
 16 18  1  0
 20 21  2  0
 19 21  1  0
 21 22  1  0
 24 25  2  0
 23 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
  6 29  1  6
  7 30  1  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 33 27  1  0
 33 35  1  0
 18 36  1  0
 35  1  1  0
 36 31  1  0
 27 22  1  6
 16 11  1  6
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 19 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 12 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
  8 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP12010006

> <Synonyms>
LMGP12010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP12010006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
26951

> <Molecular_Formula>
C77H146O17P2

> <H_Count>
146

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1405.003529

$$$$

  SciTegic01210910592D

104103  0  0  0  0            999 V2000
   21.1606   10.5268    0.0000 P   0  0
   21.1606   11.3511    0.0000 O   0  0
   20.9479    9.7304    0.0000 O   0  0
   21.9571   10.3141    0.0000 O   0  0
   21.5284    9.1485    0.0000 C   0  0
   21.3176    8.3535    0.0000 C   0  0  2  0  0  0
   21.7296    7.6406    0.0000 C   0  0
   16.7328    9.6175    0.0000 C   0  0
   17.4569    9.2053    0.0000 C   0  0
   18.1764    9.6175    0.0000 O   0  0
   17.1578   10.3303    0.0000 O   0  0
   18.5839   10.3303    0.0000 C   0  0  1  0  0  0
   17.8724   10.7423    0.0000 C   0  0
   20.5212    8.5663    0.0000 O   0  0
   21.2351    6.7163    0.0000 O   0  0
   20.4598    7.0715    0.0000 P   0  0
   20.4598    7.8793    0.0000 O   0  0
   19.2864   10.6954    0.0000 C   0  0
   20.1692    6.3285    0.0000 O   0  0
   19.9847   10.2922    0.0000 O   0  0
   19.3555    6.9215    0.0000 O   0  0
   18.6417    7.3337    0.0000 C   0  0
   17.9277    6.9215    0.0000 C   0  0  2  0  0  0
   17.2138    7.3337    0.0000 C   0  0
   16.5000    6.9215    0.0000 O   0  0
   15.7861    7.3337    0.0000 C   0  0
   15.0723    6.9215    0.0000 C   0  0
   17.5155    6.2077    0.0000 O   0  0
   16.8018    5.7955    0.0000 C   0  0
   16.0878    6.2077    0.0000 C   0  0
   16.0132    9.2053    0.0000 C   0  0
   15.2939    9.6175    0.0000 C   0  0
   14.5744    9.2053    0.0000 C   0  0
   13.8550    9.6175    0.0000 C   0  0
   13.1355    9.2053    0.0000 C   0  0
   12.4161    9.6175    0.0000 C   0  0
   11.6967    9.2053    0.0000 C   0  0
   10.9773    9.6175    0.0000 C   0  0
   10.2578    9.2053    0.0000 C   0  0
    9.5384    9.6175    0.0000 C   0  0
    8.8189    9.2053    0.0000 C   0  0
    8.0996    9.6175    0.0000 C   0  0
    7.3801    9.2053    0.0000 C   0  0
    6.6607    9.6175    0.0000 C   0  0
   16.4380   10.7423    0.0000 C   0  0
   15.7185   10.3303    0.0000 C   0  0
   14.9991   10.7423    0.0000 C   0  0
   14.2796   10.3303    0.0000 C   0  0
   13.5602   10.7423    0.0000 C   0  0
   12.8409   10.3303    0.0000 C   0  0
   12.1213   10.7423    0.0000 C   0  0
   11.4020   10.3303    0.0000 C   0  0
   10.6824   10.7423    0.0000 C   0  0
    9.9631   10.3303    0.0000 C   0  0
    9.2436   10.7423    0.0000 C   0  0
    8.5242   10.3303    0.0000 C   0  0
    7.8048   10.7423    0.0000 C   0  0
    7.0853   10.3303    0.0000 C   0  0
    6.3659   10.7423    0.0000 C   0  0
    5.6465   10.3303    0.0000 C   0  0
   14.3525    7.3337    0.0000 C   0  0
   13.6332    6.9215    0.0000 C   0  0
   12.9137    7.3337    0.0000 C   0  0
   12.1943    6.9215    0.0000 C   0  0
   11.4748    7.3337    0.0000 C   0  0
   10.7554    6.9215    0.0000 C   0  0
   10.0360    7.3337    0.0000 C   0  0
    9.3166    6.9215    0.0000 C   0  0
    8.5971    7.3337    0.0000 C   0  0
    7.8777    6.9215    0.0000 C   0  0
    7.1583    7.3337    0.0000 C   0  0
    6.4389    6.9215    0.0000 C   0  0
    5.7194    7.3337    0.0000 C   0  0
    5.0000    6.9215    0.0000 C   0  0
   15.3687    5.7955    0.0000 C   0  0
   14.6494    6.2077    0.0000 C   0  0
   13.9299    5.7955    0.0000 C   0  0
   13.2105    6.2077    0.0000 C   0  0
   12.4910    5.7955    0.0000 C   0  0
   11.7716    6.2077    0.0000 C   0  0
   11.0522    5.7955    0.0000 C   0  0
   10.3327    6.2077    0.0000 C   0  0
    9.6133    5.7955    0.0000 C   0  0
    8.8939    6.2077    0.0000 C   0  0
    8.1745    5.7955    0.0000 C   0  0
    7.4551    6.2077    0.0000 C   0  0
    6.7356    5.7955    0.0000 C   0  0
    6.0162    6.2077    0.0000 C   0  0
   14.9991   11.5315    0.0000 C   0  0
   12.1213   11.5030    0.0000 C   0  0
    9.2436   11.4786    0.0000 C   0  0
    6.3659   11.5841    0.0000 C   0  0
   16.0132    8.4667    0.0000 C   0  0
   13.1355    8.3583    0.0000 C   0  0
   10.2578    8.3863    0.0000 C   0  0
    7.3801    8.4139    0.0000 C   0  0
    5.7194    7.9805    0.0000 C   0  0
    8.5971    8.0357    0.0000 C   0  0
   11.4748    8.0634    0.0000 C   0  0
   14.3525    8.0893    0.0000 C   0  0
   15.3687    5.1083    0.0000 C   0  0
   12.4910    5.0000    0.0000 C   0  0
    9.6133    5.0254    0.0000 C   0  0
    6.7356    5.0543    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 11 13  1  0
 12 13  1  0
  6 14  1  6
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 18 12  1  0
 18 20  1  0
 20  1  1  0
 21 16  1  0
 12 10  1  1
 21 22  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 23 28  1  1
 29 28  1  0
 30 29  1  0
  8 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 11 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 27 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 30 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 47 89  1  0
 51 90  1  0
 55 91  1  0
 59 92  1  0
 31 93  1  0
 35 94  1  0
 39 95  1  0
 43 96  1  0
 73 97  1  0
 69 98  1  0
 65 99  1  0
 61100  1  0
 75101  1  0
 79102  1  0
 83103  1  0
 87104  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP12130001

> <Synonyms>
LMGP12130001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP12130001

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@H](COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
26952

> <Molecular_Formula>
C89H182O13P2

> <H_Count>
182

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1521.305569

$$$$

  SciTegic01210910592D

 56 57  0  0  0  0            999 V2000
   14.7289    7.1014    0.0000 C   0  0  1  0  0  0
   14.0340    7.5014    0.0000 C   0  0
   13.3389    7.1014    0.0000 O   0  0
   12.6440    7.5014    0.0000 C   0  0
   12.6440    8.3047    0.0000 O   0  0
   14.3272    6.4064    0.0000 O   0  0
   11.9492    7.1014    0.0000 C   0  0
   11.2542    7.5014    0.0000 C   0  0
   10.5593    7.1014    0.0000 C   0  0
    9.8644    7.5014    0.0000 C   0  0
    9.1694    7.1014    0.0000 C   0  0
    8.4746    7.5014    0.0000 C   0  0
    7.7796    7.1014    0.0000 C   0  0
    7.0846    7.5014    0.0000 C   0  0
    6.3897    7.1014    0.0000 C   0  0
    5.6948    7.5014    0.0000 C   0  0
    5.0000    7.1014    0.0000 C   0  0
   15.4239    7.5026    0.0000 C   0  0
   16.1189    7.1014    0.0000 O   0  0
   17.9332    7.0802    0.0000 O   0  0
   17.2016    7.3781    0.0000 P   0  0
   16.8476    6.7645    0.0000 O   0  0
   17.2016    8.1098    0.0000 O   0  0
   13.5992    5.9957    0.0000 C   0  0
   13.5992    5.1922    0.0000 O   0  0
   12.9044    6.3971    0.0000 C   0  0
   12.2095    5.9957    0.0000 C   0  0
   11.5145    6.3971    0.0000 C   0  0
   10.8196    5.9957    0.0000 C   0  0
   10.1246    6.3971    0.0000 C   0  0
    9.4296    5.9957    0.0000 C   0  0
    8.7347    6.3971    0.0000 C   0  0
    8.0398    5.9957    0.0000 C   0  0
    7.2402    6.4574    0.0000 C   0  0
    6.4405    5.9957    0.0000 C   0  0
    5.6410    6.4574    0.0000 C   0  0
   19.7270    7.0802    0.0000 O   0  0
   18.9954    7.3781    0.0000 P   0  0
   18.6413    6.7645    0.0000 O   0  0
   18.9954    8.1098    0.0000 O   0  0
   20.7133    5.4698    0.0000 C   0  0  1  0  0  0
   20.7133    5.0000    0.0000 O   0  0
   22.0589    5.0574    0.0000 O   0  0
   22.4761    5.8791    0.0000 C   0  0  1  0  0  0
   20.2977    5.8791    0.0000 C   0  0  2  0  0  0
   22.0589    5.4698    0.0000 C   0  0
   21.3886    6.1737    0.0000 O   0  0
   22.4761    7.2820    0.0000 N   0  0
   23.2023    7.7008    0.0000 C   0  0
   23.2023    8.5384    0.0000 N   0  0
   22.4761    8.9572    0.0000 C   0  0
   21.7500    8.5384    0.0000 C   0  0
   21.7500    7.7008    0.0000 C   0  0
   22.4761    9.7009    0.0000 N   0  0
   23.8966    7.2996    0.0000 O   0  0
   20.2995    6.6069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18  1  1  0
 19 18  1  0
 21 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 24  6  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 38 37  1  0
 38 39  1  0
 38 40  2  0
 20 38  1  0
 41 46  1  1
 45 41  1  1
 44 46  1  1
 41 42  1  0
 43 46  1  0
 44 47  1  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 48 53  1  0
 51 54  1  0
 49 55  2  0
 45 56  1  0
 37 56  1  0
 19 21  1  0
  1  6  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP13010001

> <Synonyms>
LMGP13010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP13010001

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCC

> <MMDid>
26953

> <Molecular_Formula>
C36H65N3O15P2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.389096

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
   21.2182    6.8868    0.0000 O   0  0
   20.5545    7.1570    0.0000 P   0  0
   20.2334    6.6004    0.0000 O   0  0
   20.5545    7.8207    0.0000 O   0  0
   22.1127    5.4261    0.0000 C   0  0  1  0  0  0
   22.1127    5.0000    0.0000 O   0  0
   23.3332    5.0521    0.0000 O   0  0
   23.7116    5.7974    0.0000 C   0  0  1  0  0  0
   21.7358    5.7974    0.0000 C   0  0  2  0  0  0
   23.3332    5.4261    0.0000 C   0  0
   22.7253    6.0645    0.0000 O   0  0
   23.7116    7.0698    0.0000 N   0  0
   24.3703    7.4497    0.0000 C   0  0
   24.3703    8.2094    0.0000 N   0  0
   23.7116    8.5892    0.0000 C   0  0
   23.0530    8.2094    0.0000 C   0  0
   23.0530    7.4497    0.0000 C   0  0
   23.7116    9.2638    0.0000 N   0  0
   25.0000    7.0858    0.0000 O   0  0
   21.7374    6.4575    0.0000 C   0  0
   16.7503    6.9225    0.0000 C   0  0  1  0  0  0
   16.1237    7.2833    0.0000 C   0  0
   15.4970    6.9225    0.0000 O   0  0
   14.8706    7.2833    0.0000 C   0  0
   14.8706    8.0075    0.0000 O   0  0
   16.3882    6.2960    0.0000 O   0  0
   14.2440    6.9225    0.0000 C   0  0
   17.3771    7.2844    0.0000 C   0  0
   18.0037    6.9225    0.0000 O   0  0
   19.5550    6.9075    0.0000 O   0  0
   18.8954    7.1761    0.0000 P   0  0
   18.5762    6.6227    0.0000 O   0  0
   18.8954    7.8359    0.0000 O   0  0
   15.7317    5.9257    0.0000 C   0  0
   15.7317    5.2012    0.0000 O   0  0
   15.1052    6.2877    0.0000 C   0  0
   14.4734    5.9257    0.0000 C   0  0
   13.8418    6.2876    0.0000 C   0  0
   13.2102    5.9257    0.0000 C   0  0
   12.5787    6.2876    0.0000 C   0  0
   11.9471    5.9257    0.0000 C   0  0
   11.3156    6.2876    0.0000 C   0  0
   10.6840    5.9257    0.0000 C   0  0
   10.0525    6.2876    0.0000 C   0  0
    9.4208    5.9257    0.0000 C   0  0
    8.7893    5.9257    0.0000 C   0  0
    8.1578    6.2876    0.0000 C   0  0
    7.5262    5.9257    0.0000 C   0  0
    6.8947    6.2876    0.0000 C   0  0
    6.2630    5.9257    0.0000 C   0  0
    5.6315    6.2876    0.0000 C   0  0
    5.0000    5.9257    0.0000 C   0  0
   13.6128    7.2844    0.0000 C   0  0
   12.9813    6.9225    0.0000 C   0  0
   12.3498    7.2844    0.0000 C   0  0
   11.7182    6.9225    0.0000 C   0  0
   11.0866    7.2844    0.0000 C   0  0
   10.4550    6.9225    0.0000 C   0  0
    9.8235    7.2844    0.0000 C   0  0
    9.1920    6.9225    0.0000 C   0  0
    8.5604    7.2844    0.0000 C   0  0
    7.9288    6.9225    0.0000 C   0  0
    7.2972    7.2844    0.0000 C   0  0
    6.6657    6.9225    0.0000 C   0  0
    6.0341    7.2844    0.0000 C   0  0
    5.4026    6.9225    0.0000 C   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5 10  1  1
  9  5  1  1
  8 10  1  1
  5  6  1  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15 18  1  0
 13 19  2  0
  9 20  1  0
  1 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 27  1  0
 21 26  1  6
 28 21  1  0
 29 28  1  0
 31 30  1  0
 31 32  1  0
 31 33  2  0
 34 35  2  0
 34 36  1  0
 34 26  1  0
 31 29  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 27 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 30  2  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP13010002

> <Synonyms>
LMGP13010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP13010002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <MMDid>
26954

> <Molecular_Formula>
C46H83N3O15P2

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.529946

$$$$

  SciTegic01210910592D

 61 61  0  0  0  0            999 V2000
   18.7246    6.8155    0.0000 C   0  0  1  0  0  0
   18.0638    7.1959    0.0000 C   0  0
   17.4028    6.8155    0.0000 O   0  0
   16.7421    7.1959    0.0000 C   0  0
   16.7421    7.9598    0.0000 O   0  0
   18.3426    6.1547    0.0000 O   0  0
   16.0813    6.8155    0.0000 C   0  0
   19.3856    7.1971    0.0000 C   0  0
   20.0465    6.8155    0.0000 O   0  0
   21.6826    6.7996    0.0000 O   0  0
   20.9868    7.0828    0.0000 P   0  0
   20.6502    6.4994    0.0000 O   0  0
   20.9868    7.7787    0.0000 O   0  0
   17.6503    5.7642    0.0000 C   0  0
   17.6503    5.0000    0.0000 O   0  0
   16.9896    6.1460    0.0000 C   0  0
   16.3231    5.7642    0.0000 C   0  0
   15.6571    6.1459    0.0000 C   0  0
   14.9910    5.7642    0.0000 C   0  0
   14.3249    5.7642    0.0000 C   0  0
   13.6589    6.1459    0.0000 C   0  0
   12.9928    5.7642    0.0000 C   0  0
   12.3268    5.7642    0.0000 C   0  0
   11.6606    6.1459    0.0000 C   0  0
   10.9946    5.7642    0.0000 C   0  0
   10.3286    5.7642    0.0000 C   0  0
    9.6625    6.1459    0.0000 C   0  0
    8.9964    5.7642    0.0000 C   0  0
    8.3303    5.7642    0.0000 C   0  0
    7.6643    6.1459    0.0000 C   0  0
    6.9983    5.7642    0.0000 C   0  0
    6.3321    6.1459    0.0000 C   0  0
    5.6661    5.7642    0.0000 C   0  0
    5.0000    6.1459    0.0000 C   0  0
   15.4156    7.1971    0.0000 C   0  0
   14.7495    6.8155    0.0000 C   0  0
   14.0835    7.1971    0.0000 C   0  0
   13.4175    6.8155    0.0000 C   0  0
   12.7513    7.1971    0.0000 C   0  0
   12.0853    6.8155    0.0000 C   0  0
   11.4192    7.1971    0.0000 C   0  0
   10.7532    6.8155    0.0000 C   0  0
   10.0871    7.1971    0.0000 C   0  0
    9.4210    6.8155    0.0000 C   0  0
    8.7550    7.1971    0.0000 C   0  0
    8.0889    6.8155    0.0000 C   0  0
    7.4228    7.1971    0.0000 C   0  0
    6.7568    6.8155    0.0000 C   0  0
    6.0907    7.1971    0.0000 C   0  0
    5.4247    6.8155    0.0000 C   0  0
   24.5096    7.3278    0.0000 C   0  0  2  0  0  0
   24.0275    6.4927    0.0000 C   0  0  2  0  0  0
   23.0945    6.7372    0.0000 O   0  0
   22.1674    6.4720    0.0000 C   0  0  2  0  0  0
   22.6495    7.3072    0.0000 C   0  0
   23.5823    7.0629    0.0000 C   0  0
   25.0000    7.1965    0.0000 O   0  0
   22.1031    7.1609    0.0000 O   0  0
   24.5056    6.6209    0.0000 C   0  0
   24.8069    6.4469    0.0000 O   0  0
   24.0036    7.4841    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 54 55  1  0
 55 56  1  0
 56 51  1  0
 51 57  1  0
 51 52  1  1
 54 53  1  1
 52 53  1  1
 55 58  1  0
 52 59  1  0
 59 60  1  0
 56 61  1  0
 54 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP14010001

> <Synonyms>
LMGP14010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP14010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
26955

> <Molecular_Formula>
C47H83O13P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.557132

$$$$

  SciTegic01210910592D

 82 83  0  0  0  0            999 V2000
   16.6840    6.4166    0.0000 C   0  0  1  0  0  0
   16.1568    6.7201    0.0000 C   0  0
   15.6294    6.4166    0.0000 O   0  0
   16.3792    5.8893    0.0000 O   0  0
   17.2115    6.7210    0.0000 C   0  0
   15.8477    5.6116    0.0000 C   0  0
   15.3163    5.9180    0.0000 C   0  0
   14.7849    5.6116    0.0000 C   0  0
   14.2534    5.9180    0.0000 C   0  0
   13.7219    5.6116    0.0000 C   0  0
   13.1905    5.9180    0.0000 C   0  0
   12.6590    5.6116    0.0000 C   0  0
   12.1275    5.9180    0.0000 C   0  0
   11.5961    5.6116    0.0000 C   0  0
   11.0646    5.9180    0.0000 C   0  0
   10.5332    5.6116    0.0000 C   0  0
   10.0017    5.9180    0.0000 C   0  0
    9.4702    5.6116    0.0000 C   0  0
    8.9388    5.9180    0.0000 C   0  0
    8.4073    5.6116    0.0000 C   0  0
   15.0978    6.7203    0.0000 C   0  0
   14.5663    6.4170    0.0000 C   0  0
   14.0348    6.7203    0.0000 C   0  0
   13.5034    6.4170    0.0000 C   0  0
   12.9720    6.7203    0.0000 C   0  0
   12.4405    6.4170    0.0000 C   0  0
   11.9090    6.7203    0.0000 C   0  0
   11.3776    6.4170    0.0000 C   0  0
   10.8461    6.7203    0.0000 C   0  0
   10.3146    6.4170    0.0000 C   0  0
    9.7832    6.7203    0.0000 C   0  0
    9.2517    6.4170    0.0000 C   0  0
    8.7203    6.7203    0.0000 C   0  0
    8.1888    6.4170    0.0000 C   0  0
    7.6573    6.7203    0.0000 C   0  0
   14.0348    7.3320    0.0000 C   0  0
    7.6572    7.3320    0.0000 C   0  0
    9.7832    7.3320    0.0000 C   0  0
   11.9089    7.3320    0.0000 C   0  0
    8.4073    5.0000    0.0000 C   0  0
   10.5332    5.0000    0.0000 C   0  0
   12.6590    5.0000    0.0000 C   0  0
   14.7848    5.0000    0.0000 C   0  0
    7.1259    6.4170    0.0000 C   0  0
    6.5944    6.7203    0.0000 C   0  0
    6.0629    6.4170    0.0000 C   0  0
    5.5314    6.7203    0.0000 C   0  0
    5.0000    6.4170    0.0000 C   0  0
    5.5314    7.3320    0.0000 C   0  0
    7.8758    5.9180    0.0000 C   0  0
    7.3443    5.6116    0.0000 C   0  0
    6.8129    5.9180    0.0000 C   0  0
    6.2814    5.6116    0.0000 C   0  0
    5.7499    5.9180    0.0000 C   0  0
    6.2814    5.0000    0.0000 C   0  0
   17.7388    6.4166    0.0000 O   0  0
   19.2231    6.3977    0.0000 O   0  0
   18.5594    6.6680    0.0000 P   0  0
   18.2383    6.1112    0.0000 O   0  0
   18.5594    7.3317    0.0000 O   0  0
   21.6738    6.6836    0.0000 C   0  0
   20.5167    6.9926    0.0000 C   0  0
   19.9157    5.9469    0.0000 C   0  0  1  0  0  0
   21.0741    6.2589    0.0000 C   0  0
   22.2343    5.9469    0.0000 C   0  0  1  0  0  0
   22.8324    6.9926    0.0000 C   0  0
   19.8134    6.8042    0.0000 O   0  0
   22.0983    7.2103    0.0000 O   0  0
   23.0405    6.2111    0.0000 O   0  0
   23.4401    6.8392    0.0000 O   0  0
   21.0628    7.7368    0.0000 O   0  0
   24.4179    8.3637    0.0000 C   0  0  2  0  0  0
   23.8458    7.3726    0.0000 C   0  0  2  0  0  0
   22.7386    7.6627    0.0000 O   0  0
   21.6381    7.3480    0.0000 C   0  0  2  0  0  0
   22.2103    8.3392    0.0000 C   0  0
   23.3176    8.0493    0.0000 C   0  0
   25.0000    8.2078    0.0000 O   0  0
   21.5619    8.1655    0.0000 O   0  0
   24.4133    7.5247    0.0000 C   0  0
   24.7710    7.3182    0.0000 O   0  0
   23.8174    8.5492    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
 56  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 50  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 44  1  0
 23 36  1  0
 35 37  1  0
 31 38  1  0
 27 39  1  0
 20 40  1  0
 16 41  1  0
 12 42  1  0
  8 43  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 58 57  1  0
 58 59  1  0
 58 60  2  0
 61 62  1  0
 61 66  1  0
 62 63  1  0
 65 66  1  0
 65 64  1  1
 63 64  1  1
 62 67  1  0
 57 63  1  0
 64 71  1  0
 61 68  1  0
 65 69  1  0
 66 70  1  0
 56 58  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 72 78  1  0
 72 73  1  1
 75 74  1  1
 73 74  1  1
 76 79  1  0
 73 80  1  0
 80 81  1  0
 77 82  1  0
 75 71  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP14070001

> <Synonyms>
LMGP14070001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP14070001

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
26956

> <Molecular_Formula>
C65H129O16P

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1196.901827

$$$$

  SciTegic01210910592D

 51 50  0  0  0  0            999 V2000
   18.3402    6.9514    0.0000 C   0  0  1  0  0  0
   17.6299    7.3602    0.0000 C   0  0
   16.9195    6.9514    0.0000 O   0  0
   16.2093    7.3602    0.0000 C   0  0
   16.2093    8.1813    0.0000 O   0  0
   17.9296    6.2411    0.0000 O   0  0
   15.4991    6.9514    0.0000 C   0  0
   14.7888    7.3602    0.0000 C   0  0
   14.0785    6.9514    0.0000 C   0  0
   13.3683    7.3602    0.0000 C   0  0
   12.6578    6.9514    0.0000 C   0  0
   11.9477    7.3602    0.0000 C   0  0
   11.2374    6.9514    0.0000 C   0  0
   10.5271    7.3602    0.0000 C   0  0
    9.8168    6.9514    0.0000 C   0  0
    9.1066    7.3602    0.0000 C   0  0
    8.3964    6.9514    0.0000 C   0  0
    7.6860    7.3615    0.0000 C   0  0
    6.9756    6.9514    0.0000 C   0  0
    6.2652    7.3615    0.0000 C   0  0
    5.5549    6.9514    0.0000 C   0  0
   19.0506    7.3615    0.0000 C   0  0
   19.7610    6.9514    0.0000 O   0  0
   21.6440    6.8715    0.0000 C   0  0
   22.3544    7.2817    0.0000 C   0  0
   23.0648    6.8715    0.0000 N   0  3
   23.7752    7.2817    0.0000 C   0  0
   23.0648    6.0513    0.0000 C   0  0
   23.7752    6.4614    0.0000 C   0  0
   20.8373    7.2725    0.0000 P   0  0
   20.4754    6.6452    0.0000 O   0  0
   20.8373    8.0203    0.0000 O   0  0
   17.1856    5.8213    0.0000 C   0  0
   17.1856    5.0000    0.0000 O   0  0
   16.4754    6.2316    0.0000 C   0  0
   15.7652    5.8213    0.0000 C   0  0
   15.0548    6.2316    0.0000 C   0  0
   14.3445    5.8213    0.0000 C   0  0
   13.6341    6.2316    0.0000 C   0  0
   12.9239    5.8213    0.0000 C   0  0
   12.2136    6.2316    0.0000 C   0  0
   11.5034    5.8213    0.0000 C   0  0
   10.6831    5.8213    0.0000 C   0  0
    9.9727    6.2314    0.0000 C   0  0
    9.2623    5.8213    0.0000 C   0  0
    8.5520    6.2314    0.0000 C   0  0
    7.8416    5.8213    0.0000 C   0  0
    7.1311    6.2314    0.0000 C   0  0
    6.4208    5.8213    0.0000 C   0  0
    5.7104    6.2314    0.0000 C   0  0
    5.0000    5.8213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 30 32  2  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 33  6  1  0
 30 24  1  0
 23 30  1  0
  1  6  1  6
M  CHG  1  26   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP16010001

> <Synonyms>
LMGP16010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP16010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)CC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26957

> <Molecular_Formula>
C42H83NO7P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
744.591265

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.3747    6.9564    0.0000 C   0  0  1  0  0  0
   17.6627    7.3663    0.0000 C   0  0
   16.9504    6.9564    0.0000 O   0  0
   16.2383    7.3663    0.0000 C   0  0
   16.2383    8.1895    0.0000 O   0  0
   17.9631    6.2443    0.0000 O   0  0
   15.5263    6.9564    0.0000 C   0  0
   14.8141    7.3663    0.0000 C   0  0
   14.1020    6.9564    0.0000 C   0  0
   13.3899    7.3663    0.0000 C   0  0
   12.6777    6.9564    0.0000 C   0  0
   11.9657    7.3663    0.0000 C   0  0
   11.2536    6.9564    0.0000 C   0  0
   10.5414    7.3663    0.0000 C   0  0
    9.8293    6.9564    0.0000 C   0  0
    9.1172    7.3663    0.0000 C   0  0
    8.4052    6.9564    0.0000 C   0  0
    7.6930    7.3676    0.0000 C   0  0
    6.9808    6.9564    0.0000 C   0  0
    6.2685    7.3676    0.0000 C   0  0
    5.5562    6.9564    0.0000 C   0  0
   19.0870    7.3676    0.0000 C   0  0
   19.7992    6.9564    0.0000 O   0  0
   21.5661    6.8383    0.0000 C   0  0
   22.2784    7.2495    0.0000 C   0  0
   22.9906    6.8383    0.0000 N   0  0
   20.8782    7.2403    0.0000 P   0  0
   20.5155    6.6115    0.0000 O   0  0
   20.8782    7.9902    0.0000 O   0  0
   17.2172    5.8234    0.0000 C   0  0
   17.2172    5.0000    0.0000 O   0  0
   16.5051    6.2348    0.0000 C   0  0
   15.7931    5.8234    0.0000 C   0  0
   15.0808    6.2348    0.0000 C   0  0
   14.3687    5.8234    0.0000 C   0  0
   13.6565    6.2348    0.0000 C   0  0
   12.9444    5.8234    0.0000 C   0  0
   12.2323    6.2348    0.0000 C   0  0
   11.5202    5.8234    0.0000 C   0  0
   10.6978    5.8234    0.0000 C   0  0
    9.9856    6.2346    0.0000 C   0  0
    9.2733    5.8234    0.0000 C   0  0
    8.5612    6.2346    0.0000 C   0  0
    7.8489    5.8234    0.0000 C   0  0
    7.1367    6.2346    0.0000 C   0  0
    6.4245    5.8234    0.0000 C   0  0
    5.7123    6.2346    0.0000 C   0  0
    5.0000    5.8234    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 27 28  1  0
 27 29  2  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 30  6  1  0
 27 24  1  0
 23 27  1  0
  1  6  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP17010001

> <Synonyms>
LMGP17010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP17010001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)CCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
26958

> <Molecular_Formula>
C39H76NO7P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.535941

$$$$

  SciTegic01210910592D

 99 99  0  0  0  0            999 V2000
   23.5194    8.2913    0.0000 O   0  0
   24.0130    8.0063    0.0000 C   0  0
   24.5065    8.2913    0.0000 C   0  0
   25.0000    8.0063    0.0000 N   0  0
   23.0000    8.5027    0.0000 P   0  0
   23.0000    9.0223    0.0000 O   0  0
   23.1641    7.8902    0.0000 O   0  0
    5.6880    5.0000    0.0000 O   0  0
    5.3706    5.5121    0.0000 C   0  0
    5.6540    6.0437    0.0000 C   0  0  2  0  0  0
    5.3367    6.5558    0.0000 C   0  0
    5.6201    7.0875    0.0000 O   0  0
    6.1857    5.7592    0.0000 O   0  0
    6.3370    7.3666    0.0000 C   0  0
    6.8204    7.0875    0.0000 C   0  0
    7.3037    7.3666    0.0000 C   0  0  1  0  0  0
    7.7871    7.0875    0.0000 C   0  0
    8.2705    7.3666    0.0000 C   0  0
    8.7538    7.0875    0.0000 C   0  0
    9.2372    7.3666    0.0000 C   0  0  1  0  0  0
    9.7206    7.0875    0.0000 C   0  0
   10.2039    7.3666    0.0000 C   0  0
   10.6873    7.0875    0.0000 C   0  0
   11.1707    7.3666    0.0000 C   0  0  1  0  0  0
   11.6540    7.0875    0.0000 C   0  0
   12.1374    7.3666    0.0000 C   0  0
   12.6208    7.0875    0.0000 C   0  0
   13.1042    7.3666    0.0000 C   0  0  1  0  0  0
   13.5876    7.0875    0.0000 C   0  0
    6.7501    6.0754    0.0000 C   0  0
    7.2335    5.7963    0.0000 C   0  0
    7.7169    6.0754    0.0000 C   0  0  1  0  0  0
    8.2003    5.7963    0.0000 C   0  0
    8.6837    6.0754    0.0000 C   0  0
    9.1670    5.7963    0.0000 C   0  0
    9.6504    6.0754    0.0000 C   0  0  1  0  0  0
   10.1338    5.7963    0.0000 C   0  0
   10.6172    6.0754    0.0000 C   0  0
   11.1005    5.7963    0.0000 C   0  0
   11.5839    6.0754    0.0000 C   0  0  1  0  0  0
   12.0673    5.7963    0.0000 C   0  0
   12.5506    6.0754    0.0000 C   0  0
   13.0340    5.7963    0.0000 C   0  0
   13.5174    6.0754    0.0000 C   0  0  2  0  0  0
    7.3037    7.9365    0.0000 C   0  0
    9.2372    7.9365    0.0000 C   0  0
   11.1707    7.9365    0.0000 C   0  0
   13.1042    7.9365    0.0000 C   0  0
    7.7169    6.6453    0.0000 C   0  0
    9.6504    6.6453    0.0000 C   0  0
   11.5839    6.6453    0.0000 C   0  0
   13.5174    6.6453    0.0000 C   0  0
   22.2824    8.1901    0.0000 O   0  0
   22.5997    7.6780    0.0000 C   0  0
   22.3163    7.1463    0.0000 C   0  0  2  0  0  0
   22.6337    6.6342    0.0000 C   0  0
   22.3503    6.1026    0.0000 O   0  0
   21.7847    7.4309    0.0000 O   0  0
   21.6333    5.8235    0.0000 C   0  0
   21.1500    6.1026    0.0000 C   0  0
   20.6666    5.8235    0.0000 C   0  0  1  0  0  0
   20.1832    6.1026    0.0000 C   0  0
   19.6999    5.8235    0.0000 C   0  0
   19.2165    6.1026    0.0000 C   0  0
   18.7331    5.8235    0.0000 C   0  0  1  0  0  0
   18.2498    6.1026    0.0000 C   0  0
   17.7664    5.8235    0.0000 C   0  0
   17.2830    6.1026    0.0000 C   0  0
   16.7997    5.8235    0.0000 C   0  0  1  0  0  0
   16.3163    6.1026    0.0000 C   0  0
   15.8329    5.8235    0.0000 C   0  0
   15.3496    6.1026    0.0000 C   0  0
   14.8662    5.8235    0.0000 C   0  0  1  0  0  0
   14.3828    6.1026    0.0000 C   0  0
   13.9318    5.7977    0.0000 C   0  0
   21.2202    7.1147    0.0000 C   0  0
   20.7369    7.3937    0.0000 C   0  0
   20.2535    7.1147    0.0000 C   0  0  1  0  0  0
   19.7701    7.3937    0.0000 C   0  0
   19.2867    7.1147    0.0000 C   0  0
   18.8034    7.3937    0.0000 C   0  0
   18.3200    7.1147    0.0000 C   0  0  1  0  0  0
   17.8366    7.3937    0.0000 C   0  0
   17.3532    7.1147    0.0000 C   0  0
   16.8698    7.3937    0.0000 C   0  0
   16.3865    7.1147    0.0000 C   0  0  1  0  0  0
   15.9031    7.3937    0.0000 C   0  0
   15.4197    7.1147    0.0000 C   0  0
   14.9364    7.3937    0.0000 C   0  0
   14.4530    7.1147    0.0000 C   0  0  1  0  0  0
   13.9696    7.3937    0.0000 C   0  0
   20.6666    5.2537    0.0000 C   0  0
   18.7331    5.2537    0.0000 C   0  0
   16.7997    5.2537    0.0000 C   0  0
   14.8662    5.2537    0.0000 C   0  0
   20.2535    6.5448    0.0000 C   0  0
   18.3200    6.5448    0.0000 C   0  0
   16.3865    6.5448    0.0000 C   0  0
   14.4530    6.5448    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  1  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 14 12  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 13 30  1  0
 16 45  1  6
 20 46  1  6
 24 47  1  6
 28 48  1  6
 32 49  1  6
 36 50  1  6
 40 51  1  6
 44 52  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  6
 59 57  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 66 65  1  0
 67 66  1  0
 68 67  1  0
 69 68  1  0
 70 69  1  0
 71 70  1  0
 72 71  1  0
 73 72  1  0
 74 73  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 86 85  1  0
 87 86  1  0
 88 87  1  0
 89 88  1  0
 90 89  1  0
 91 90  1  0
 58 76  1  0
 61 92  1  6
 65 93  1  6
 69 94  1  6
 73 95  1  6
 74 75  1  0
 78 96  1  6
 82 97  1  6
 86 98  1  6
 90 99  1  6
 44 75  1  0
 29 91  1  0
 53  5  1  0
 10 13  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP18000001

> <Synonyms>
LMGP18000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP18000001

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](COP(=O)(O)OCCN)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H
](CO)COCC[C@H](C)CCC1

> <MMDid>
26959

> <Molecular_Formula>
C88H178NO9P

> <H_Count>
178

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.323921

$$$$

  SciTegic01210910592D

111111  0  0  0  0            999 V2000
    7.4669    6.0146    0.0000 C   0  0
    7.7184    5.5427    0.0000 O   0  0
    6.8353    5.6499    0.0000 C   0  0
    6.3765    5.9148    0.0000 C   0  0
    5.9177    5.6499    0.0000 C   0  0
    5.4589    5.9148    0.0000 C   0  0
    5.0000    5.6499    0.0000 C   0  0
    6.8353    5.2503    0.0000 C   0  0
    6.5851    5.0000    0.0000 O   0  0
    6.9758    6.1743    0.0000 O   0  0
    6.3765    6.3273    0.0000 O   0  0
    5.4589    6.3063    0.0000 O   0  0
    5.0000    5.2712    0.0000 O   0  0
    5.9177    5.2728    0.0000 O   0  0
   23.6861    8.7286    0.0000 O   0  0
   24.1241    8.4758    0.0000 C   0  0
   24.5620    8.7286    0.0000 C   0  0
   25.0000    8.4758    0.0000 N   0  0
   23.2252    8.9163    0.0000 P   0  0
   23.2252    9.3774    0.0000 O   0  0
   23.3708    8.3727    0.0000 O   0  0
    7.8325    6.7342    0.0000 C   0  0  2  0  0  0
    7.5509    7.1886    0.0000 C   0  0
    7.8024    7.6604    0.0000 O   0  0
    8.3044    6.4817    0.0000 O   0  0
    8.4386    7.9081    0.0000 C   0  0
    8.8675    7.6604    0.0000 C   0  0
    9.2965    7.9081    0.0000 C   0  0  1  0  0  0
    9.7254    7.6604    0.0000 C   0  0
   10.1544    7.9081    0.0000 C   0  0
   10.5833    7.6604    0.0000 C   0  0
   11.0123    7.9081    0.0000 C   0  0  1  0  0  0
   11.4412    7.6604    0.0000 C   0  0
   11.8701    7.9081    0.0000 C   0  0
   12.2991    7.6604    0.0000 C   0  0
   12.7280    7.9081    0.0000 C   0  0  1  0  0  0
   13.1570    7.6604    0.0000 C   0  0
   13.5858    7.9081    0.0000 C   0  0
   14.0148    7.6604    0.0000 C   0  0
   14.4437    7.9081    0.0000 C   0  0  1  0  0  0
   14.8727    7.6604    0.0000 C   0  0
    8.8053    6.7623    0.0000 C   0  0
    9.2342    6.5147    0.0000 C   0  0
    9.6631    6.7623    0.0000 C   0  0  1  0  0  0
   10.0921    6.5147    0.0000 C   0  0
   10.5210    6.7623    0.0000 C   0  0
   10.9499    6.5147    0.0000 C   0  0
   11.3789    6.7623    0.0000 C   0  0  1  0  0  0
   11.8078    6.5147    0.0000 C   0  0
   12.2368    6.7623    0.0000 C   0  0
   12.6657    6.5147    0.0000 C   0  0
   13.0946    6.7623    0.0000 C   0  0  1  0  0  0
   13.5236    6.5147    0.0000 C   0  0
   13.9525    6.7623    0.0000 C   0  0
   14.3815    6.5147    0.0000 C   0  0
   14.8104    6.7623    0.0000 C   0  0  2  0  0  0
    9.2965    8.4138    0.0000 C   0  0
   11.0123    8.4138    0.0000 C   0  0
   12.7280    8.4138    0.0000 C   0  0
   14.4437    8.4138    0.0000 C   0  0
    9.6631    7.2680    0.0000 C   0  0
   11.3789    7.2680    0.0000 C   0  0
   13.0946    7.2680    0.0000 C   0  0
   14.8104    7.2680    0.0000 C   0  0
   22.5884    8.6389    0.0000 O   0  0
   22.8700    8.1844    0.0000 C   0  0
   22.6185    7.7127    0.0000 C   0  0  2  0  0  0
   22.9002    7.2583    0.0000 C   0  0
   22.6486    6.7865    0.0000 O   0  0
   22.1467    7.9652    0.0000 O   0  0
   22.0124    6.5388    0.0000 C   0  0
   21.5835    6.7865    0.0000 C   0  0
   21.1546    6.5388    0.0000 C   0  0  1  0  0  0
   20.7257    6.7865    0.0000 C   0  0
   20.2967    6.5388    0.0000 C   0  0
   19.8678    6.7865    0.0000 C   0  0
   19.4388    6.5388    0.0000 C   0  0  1  0  0  0
   19.0099    6.7865    0.0000 C   0  0
   18.5810    6.5388    0.0000 C   0  0
   18.1520    6.7865    0.0000 C   0  0
   17.7231    6.5388    0.0000 C   0  0  1  0  0  0
   17.2941    6.7865    0.0000 C   0  0
   16.8652    6.5388    0.0000 C   0  0
   16.4363    6.7865    0.0000 C   0  0
   16.0073    6.5388    0.0000 C   0  0  1  0  0  0
   15.5784    6.7865    0.0000 C   0  0
   15.1781    6.5159    0.0000 C   0  0
   21.6458    7.6846    0.0000 C   0  0
   21.2169    7.9322    0.0000 C   0  0
   20.7879    7.6846    0.0000 C   0  0  1  0  0  0
   20.3590    7.9322    0.0000 C   0  0
   19.9300    7.6846    0.0000 C   0  0
   19.5011    7.9322    0.0000 C   0  0
   19.0722    7.6846    0.0000 C   0  0  1  0  0  0
   18.6432    7.9322    0.0000 C   0  0
   18.2143    7.6846    0.0000 C   0  0
   17.7853    7.9322    0.0000 C   0  0
   17.3565    7.6846    0.0000 C   0  0  1  0  0  0
   16.9275    7.9322    0.0000 C   0  0
   16.4986    7.6846    0.0000 C   0  0
   16.0696    7.9322    0.0000 C   0  0
   15.6407    7.6846    0.0000 C   0  0  1  0  0  0
   15.2117    7.9322    0.0000 C   0  0
   21.1546    6.0331    0.0000 C   0  0
   19.4388    6.0331    0.0000 C   0  0
   17.7231    6.0331    0.0000 C   0  0
   16.0073    6.0331    0.0000 C   0  0
   20.7879    7.1789    0.0000 C   0  0
   19.0722    7.1789    0.0000 C   0  0
   17.3565    7.1789    0.0000 C   0  0
   15.6407    7.1789    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  3  8  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  5 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 15  1  0
 19 20  2  0
 19 21  1  0
 22 23  1  0
 23 24  1  0
 26 24  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 25 42  1  0
 28 57  1  6
 32 58  1  6
 36 59  1  6
 40 60  1  6
 44 61  1  6
 48 62  1  6
 52 63  1  6
 56 64  1  6
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 71 69  1  0
 72 71  1  0
 73 72  1  0
 74 73  1  0
 75 74  1  0
 76 75  1  0
 77 76  1  0
 78 77  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 86 85  1  0
 89 88  1  0
 90 89  1  0
 91 90  1  0
 92 91  1  0
 93 92  1  0
 94 93  1  0
 95 94  1  0
 96 95  1  0
 97 96  1  0
 98 97  1  0
 99 98  1  0
100 99  1  0
101100  1  0
102101  1  0
103102  1  0
 70 88  1  0
 73104  1  6
 77105  1  6
 81106  1  6
 85107  1  6
 86 87  1  0
 90108  1  6
 94109  1  6
 98110  1  6
102111  1  6
 56 87  1  0
 41103  1  0
 65 19  1  0
 67 70  1  6
 22 25  1  6
 22  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMGP19000001

> <Synonyms>
LMGP19000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMGP19000001

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](COP(=O)(O)OC
CN)COCC[C@H](C)CCC1)C(O)C(O)(CO)C(O)C(O)C(O)CO

> <MMDid>
26960

> <Molecular_Formula>
C94H190NO15P

> <H_Count>
190

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
94

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1604.387311

$$$$

  SciTegic01210910592D

 65 68  0  0  0  0            999 V2000
    7.2898   12.7987    0.0000 N   0  0
    7.9960   13.2067    0.0000 C   0  0  2  0  0  0
    7.2830   11.9760    0.0000 C   0  0
    6.5769   13.2067    0.0000 C   0  0
    8.7056   12.7953    0.0000 C   0  0
    7.9960   14.0294    0.0000 C   0  0
    6.5665   11.5647    0.0000 C   0  0
    7.9891   11.5543    0.0000 O   0  0
    6.5769   14.0294    0.0000 C   0  0
    9.4187   13.1998    0.0000 O   0  0
    8.7091   12.1371    0.0000 O   0  0
    7.2898   14.4476    0.0000 C   0  0
    6.5597   10.7419    0.0000 C   0  0  2  0  0  0
    5.8501   11.9794    0.0000 O   0  0
   10.1317   12.7918    0.0000 C   0  0  2  0  0  0
    7.2727   10.3306    0.0000 O   0  0
    5.7198   10.3339    0.0000 C   0  0  1  0  0  0
    6.5563    9.9157    0.0000 O   0  0
   10.8448   13.1963    0.0000 C   0  0  2  0  0  0
   10.1317   11.9692    0.0000 C   0  0
    7.2659    9.5009    0.0000 C   0  0  2  0  0  0
    5.7541    9.5147    0.0000 C   0  0
    5.0000   10.7488    0.0000 C   0  0
   11.5577   12.7850    0.0000 C   0  0
   10.8413   14.0226    0.0000 C   0  0
   10.8448   11.5612    0.0000 C   0  0
    7.9687    9.0862    0.0000 C   0  0
    6.5460    9.0931    0.0000 C   0  0
   12.2673   13.1998    0.0000 C   0  0  1  0  0  0
   10.8448   10.7419    0.0000 C   0  0  1  0  0  0
   11.5577   11.9794    0.0000 O   0  0
    7.9651    8.2669    0.0000 C   0  0  1  0  0  0
   12.9803   12.7918    0.0000 C   0  0
   12.2605   14.0259    0.0000 C   0  0
   11.5577   10.3339    0.0000 C   0  0
   10.1283   10.3339    0.0000 C   0  0
    8.6748    7.8521    0.0000 C   0  0
    7.2487    7.8623    0.0000 O   0  0
   13.6934   13.2032    0.0000 C   0  0  2  0  0  0
   12.9734   14.4407    0.0000 C   0  0
   11.5577    9.5147    0.0000 C   0  0
    8.6679    7.0328    0.0000 C   0  0
    9.3844    8.2669    0.0000 C   0  0
    7.2453    7.0362    0.0000 C   0  0
   13.6899   14.0294    0.0000 C   0  0  1  0  0  0
   14.4030   12.7953    0.0000 O   0  0
   12.2673    9.1033    0.0000 C   0  0  2  0  0  0
   10.8413    9.1033    0.0000 C   0  0
    9.3775    6.6146    0.0000 C   0  0
   14.4030   14.4476    0.0000 O   0  0
   15.1160   13.2100    0.0000 C   0  0
   12.2673    8.2841    0.0000 C   0  0  2  0  0  0
   12.9769    9.5216    0.0000 O   0  0
    9.3741    5.7953    0.0000 C   0  0
   12.9769    7.8795    0.0000 C   0  0
   11.5508    7.8795    0.0000 O   0  0
   10.0803    5.3805    0.0000 C   0  0
   12.9769    7.0568    0.0000 C   0  0  1  0  0  0
   13.6899    8.2909    0.0000 O   0  0
   11.5475    7.0533    0.0000 C   0  0
   10.7932    5.7953    0.0000 C   0  0
   12.2673    6.6455    0.0000 C   0  0
   13.6899    6.6455    0.0000 C   0  0
   11.6195    5.7953    0.0000 C   0  0  2  0  0  0
   11.8285    5.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  1
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
 15 10  1  6
 13 16  1  6
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 21 16  1  6
 17 22  1  0
 17 23  1  1
 19 24  1  0
 19 25  1  1
 20 26  1  0
 21 27  1  0
 21 28  1  0
 29 24  1  6
 26 30  1  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  1
 32 37  1  0
 32 38  1  1
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 41 47  1  0
 41 48  1  0
 42 49  1  0
 45 50  1  1
 46 51  1  0
 47 52  1  0
 47 53  1  1
 49 54  2  0
 52 55  1  0
 52 56  1  6
 54 57  1  0
 55 58  1  0
 55 59  2  0
 56 60  1  0
 57 61  2  0
 58 62  1  0
 58 63  1  6
 61 64  1  0
 64 65  1  6
  9 12  1  0
 22 28  1  0
 40 45  1  0
 62 64  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPK06000003

> <Synonyms>
LMPK06000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPK06000003

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C[C@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O

> <MMDid>
26961

> <Molecular_Formula>
C51H79NO13

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.555144

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    9.1499    7.0292    0.0000 C   0  0  2  0  0  0
    9.1666    6.2344    0.0000 C   0  0  2  0  0  0
    9.8467    7.4181    0.0000 C   0  0  1  0  0  0
    8.4667    7.4350    0.0000 C   0  0  2  0  0  0
    8.4499    5.8421    0.0000 C   0  0
    9.8231    5.8252    0.0000 C   0  0
   10.5264    7.0089    0.0000 C   0  0
    7.7700    7.0427    0.0000 C   0  0  1  0  0  0
    7.7633    6.2446    0.0000 C   0  0
    8.4465    5.0405    0.0000 O   0  0
   10.5197    6.2141    0.0000 C   0  0
    9.7950    5.0236    0.0000 O   0  0
   11.2300    7.3978    0.0000 O   0  0
    7.0802    7.4452    0.0000 C   0  0  2  0  0  0
    7.0734    5.8455    0.0000 C   0  0
   11.2063    5.8015    0.0000 C   0  0
    6.3901    7.0494    0.0000 C   0  0
    6.3868    6.2480    0.0000 C   0  0
    7.0734    5.0474    0.0000 O   0  0
   11.9064    6.1938    0.0000 N   0  0
   11.2229    5.0000    0.0000 O   0  0
    5.6899    7.4486    0.0000 C   0  0
    5.6934    5.8489    0.0000 C   0  0
    5.0000    7.0461    0.0000 C   0  0
    5.0000    6.2446    0.0000 C   0  0
    5.6934    5.0474    0.0000 O   0  0
    7.0832    8.4547    0.0000 C   0  0
    9.8599    8.7079    0.0000 N   0  0
   10.5672    9.1009    0.0000 C   0  0
    9.1659    9.1239    0.0000 C   0  0
    8.4608    8.4466    0.0000 O   0  0
    9.1351    5.4265    0.0000 O   0  0
   14.0478    6.6694    0.0000 O   0  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 18 23  1  0
 22 24  2  0
 23 25  2  0
 23 26  1  0
  7 11  2  0
  8  9  1  1
 17 18  2  0
 24 25  1  0
 14 27  1  6
  3 28  1  6
  1  2  1  1
 28 29  1  0
  1  3  1  0
 28 30  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  4 31  1  6
  3  7  1  0
  2 32  1  6
  4  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPK07000001

> <Synonyms>
LMPK07000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPK07000001

> <Canonical_Smiles>
O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O

> <MMDid>
26962

> <Molecular_Formula>
C22H26N2O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.163833

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    5.0000    6.2536    0.0000 C   0  0
    5.0000    5.4179    0.0000 C   0  0
    5.7238    5.0000    0.0000 C   0  0
    6.4475    5.4179    0.0000 C   0  0
    6.4475    6.2536    0.0000 C   0  0
    5.7238    6.6715    0.0000 C   0  0
    7.1713    5.0000    0.0000 C   0  0
    7.8951    5.4179    0.0000 C   0  0
    7.8951    6.2536    0.0000 C   0  0  2  0  0  0
    7.1713    6.6715    0.0000 O   0  0
    8.6135    7.4741    0.0000 C   0  0
    8.6135    6.6697    0.0000 C   0  0
    9.3102    6.2675    0.0000 C   0  0
   10.0068    6.6697    0.0000 C   0  0
   10.0068    7.4741    0.0000 C   0  0
    9.3102    7.8764    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  2  0
  9 12  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPK12020000

> <Synonyms>
LMPK12020000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPK12020000

> <Canonical_Smiles>
C1Cc2ccccc2O[C@@H]1c3ccccc3

> <MMDid>
26963

> <Molecular_Formula>
C15H14O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.104465

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    6.3869    7.9383    0.0000 C   0  0
    6.3869    7.0742    0.0000 C   0  0
    7.1351    6.6421    0.0000 C   0  0
    7.8834    7.0742    0.0000 C   0  0
    7.8834    7.9383    0.0000 C   0  0
    7.1351    8.3703    0.0000 C   0  0
    8.6317    6.6421    0.0000 O   0  0
    9.3800    7.0742    0.0000 C   0  0
    9.3800    7.9383    0.0000 C   0  0
    8.6317    8.3703    0.0000 C   0  0
   10.1284    6.6421    0.0000 C   0  0
   10.8766    7.0742    0.0000 O   0  0
   10.8766    7.9383    0.0000 C   0  0
   10.1284    8.3703    0.0000 C   0  0
   11.6249    8.3703    0.0000 C   0  0
   11.6249    9.2344    0.0000 C   0  0
   10.8766    9.6664    0.0000 C   0  0
   10.1284    9.2344    0.0000 C   0  0
    5.7447    6.4961    0.0000 O   0  0
    6.0962    5.7066    0.0000 C   0  0
    6.9554    5.7970    0.0000 C   0  0
    8.6317    9.0123    0.0000 O   0  0
    5.7983    5.1907    0.0000 C   0  0
    5.0000    4.9768    0.0000 C   0  0
    6.1252    4.6243    0.0000 C   0  0
   10.8766   10.3436    0.0000 O   0  0
   11.5273   10.7193    0.0000 C   0  0
   12.2530    9.5970    0.0000 O   0  0
   12.9037    9.2213    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21  3  1  0
 10 22  2  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 17 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  26  27
M  SBL   1  1  30
M  SMT   1 OCH3
M  SAL   2  2  28  29
M  SBL   2  1  32
M  SMT   2 OCH3
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPK12060001

> <Synonyms>
LMPK12060001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPK12060001

> <Canonical_Smiles>
COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(=C)C

> <MMDid>
26964

> <Molecular_Formula>
C23H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.14164

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    9.2388    6.6474    0.0000 C   0  0  1  0  0  0
    8.7617    7.3167    0.0000 C   0  0
    8.7583    5.9781    0.0000 O   0  0
    9.6541    7.3579    0.0000 C   0  0
    9.6507    5.9336    0.0000 C   0  0  1  0  0  0
    7.9758    7.0627    0.0000 C   0  0
    8.7548    8.1439    0.0000 O   0  0
    7.9689    6.2355    0.0000 C   0  0
   10.4778    7.3545    0.0000 C   0  0
    9.6919    8.1851    0.0000 O   0  0
   10.4710    5.9300    0.0000 C   0  0
    9.6885    5.1098    0.0000 C   0  0
    7.2618    7.4746    0.0000 C   0  0
    7.2618    5.8272    0.0000 C   0  0
   10.8828    6.6405    0.0000 C   0  0
   10.3646    8.6003    0.0000 C   0  0
    6.5445    7.0627    0.0000 C   0  0
    7.2962    8.3017    0.0000 O   0  0
    6.5445    6.2355    0.0000 C   0  0
    7.2962    5.0000    0.0000 Cl  0  0
   11.7065    6.6440    0.0000 O   0  0
    6.5342    8.7136    0.0000 C   0  0
    5.8272    5.8305    0.0000 O   0  0
    5.0000    5.8340    0.0000 C   0  0
  1  2  1  1
  1  3  1  6
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 15 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
  6  8  2  0
 11 15  1  0
 17 19  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMPK13060001
DB00400

> <Synonyms>
LMPK13060001
Griseofulvin

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMPK13060001

> <Canonical_Smiles>
COC1=CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O

> <MMDid>
26965

> <Molecular_Formula>
C17H17ClO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.07136771

$$$$

  SciTegic01210910592D

 97102  0  0  0  0            999 V2000
    9.0423   10.5033    0.0000 C   0  0  2  0  0  0
    9.0423   11.8366    0.0000 C   0  0  2  0  0  0
    9.7184   10.1156    0.0000 C   0  0
    8.3710   10.1156    0.0000 O   0  0
    8.0211   12.3331    0.0000 N   0  0
    9.7184   12.2243    0.0000 C   0  0
    9.7184    9.3355    0.0000 C   0  0
   11.0564   10.1156    0.0000 N   0  0
    7.6996    9.7231    0.0000 C   0  0  1  0  0  0
    8.0211   13.1084    0.0000 C   0  0
   10.6654   11.6660    0.0000 N   0  0
    9.7137   13.0043    0.0000 O   0  0
   10.3850    8.9478    0.0000 N   0  0
   11.0564    9.3355    0.0000 C   0  0
    7.6996    8.9337    0.0000 C   0  0  1  0  0  0
    7.0188   10.1109    0.0000 O   0  0
    7.3450   13.4960    0.0000 C   0  0
    8.6925   13.4960    0.0000 O   0  0
   11.3780   12.1817    0.0000 C   0  0  1  0  0  0
    8.3662    8.5554    0.0000 O   0  0
    7.0188    8.5365    0.0000 C   0  0  2  0  0  0
    6.3427    9.7231    0.0000 C   0  0  2  0  0  0
    7.3450   14.2810    0.0000 N   0  0
    6.6641   13.0990    0.0000 C   0  0
   11.3732   13.5149    0.0000 C   0  0  2  0  0  0
   12.0493   11.7941    0.0000 C   0  0
    9.0755    8.1251    0.0000 C   0  0  2  0  0  0
    6.3427    8.9337    0.0000 C   0  0  1  0  0  0
    7.0140    7.7611    0.0000 O   0  0
    5.6713   10.1109    0.0000 C   0  0
    6.6641   14.6686    0.0000 C   0  0
    5.9928   13.4960    0.0000 C   0  0
    6.6595   12.3188    0.0000 C   0  0
   12.0493   13.9073    0.0000 C   0  0  1  0  0  0
   10.5786   13.8251    0.0000 O   0  0
    9.0755    7.3403    0.0000 C   0  0  2  0  0  0
    9.7467    8.5129    0.0000 O   0  0
    5.6713    8.5506    0.0000 O   0  0
    5.0000    9.7231    0.0000 O   0  0
    6.6595   15.4487    0.0000 C   0  0  1  0  0  0
    5.9928   14.2810    0.0000 N   0  0
    5.3167   13.1084    0.0000 N   0  0
   12.7207   13.5149    0.0000 C   0  0
   12.0493   14.6829    0.0000 C   0  0
    9.7467    6.9431    0.0000 C   0  0  2  0  0  0
    8.3583    6.9526    0.0000 O   0  0
   10.4277    8.1251    0.0000 C   0  0  1  0  0  0
    7.8037   15.8742    0.0000 N   0  0
    5.9880   15.8317    0.0000 C   0  0
   13.3920   13.9073    0.0000 N   0  0
   12.7207   12.7396    0.0000 O   0  0
   10.4277    7.3403    0.0000 C   0  0  1  0  0  0
    9.7421    6.1631    0.0000 O   0  0
   11.0578    8.4718    0.0000 O   0  0
    8.4797   15.4913    0.0000 C   0  0
    5.9834   16.6119    0.0000 C   0  0
   14.3565   13.4583    0.0000 C   0  0  2  0  0  0
   11.1037    6.9526    0.0000 O   0  0
    9.0707    5.7754    0.0000 C   0  0
    9.1510   15.8790    0.0000 C   0  0  1  0  0  0
    5.3119   16.9995    0.0000 N   0  0
    6.6595   16.9995    0.0000 O   0  0
   14.9996   13.8979    0.0000 C   0  0
   14.3565   12.1203    0.0000 C   0  0  1  0  0  0
    9.0660    5.0000    0.0000 N   0  0
    8.3994    6.1678    0.0000 O   0  0
    9.4395   15.1603    0.0000 C   0  0
    9.8224   16.2998    0.0000 N   0  0
   15.6662   13.5008    0.0000 N   0  0
   15.0091   14.7300    0.0000 O   0  0
   15.0326   11.7325    0.0000 C   0  0
   13.6851   11.7325    0.0000 O   0  0
   10.1581   15.1462    0.0000 N   0  0
    8.9430   14.6497    0.0000 O   0  0
   15.6662   12.7255    0.0000 C   0  0
   16.3375   12.3331    0.0000 C   0  0
   17.0136   12.7207    0.0000 C   0  0
   17.0136   13.5008    0.0000 N   0  0
   17.6802   12.3331    0.0000 S   0  0
   18.3563   13.4960    0.0000 C   0  0
   18.3563   12.7207    0.0000 C   0  0
   19.0561   13.8365    0.0000 C   0  0
   19.0656   14.6167    0.0000 N   0  0
   19.7228   13.4394    0.0000 S   0  0
   20.4036   14.6167    0.0000 C   0  0
   20.3989   13.8223    0.0000 C   0  0
   21.0891   14.9666    0.0000 C   0  0
   21.8314   14.5977    0.0000 N   0  0
   21.0797   15.6852    0.0000 O   0  0
   21.8267   13.7561    0.0000 C   0  0
   21.1128   13.4489    0.0000 C   0  0
   21.1080   12.6734    0.0000 C   0  0
   20.4887   12.3567    0.0000 C   0  0
   20.4887   11.5199    0.0000 N   0  0
   19.7701   11.1227    0.0000 C   0  0
   19.7606   10.3473    0.0000 N   0  0
   19.1034   11.5199    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  6
  2  6  1  0
  3  7  2  0
  3  8  1  0
  9  4  1  1
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  2  0
 11 19  1  0
 15 20  1  1
 15 21  1  0
 16 22  1  0
 17 23  2  0
 17 24  1  0
 19 25  1  0
 19 26  1  1
 27 20  1  1
 21 28  1  0
 21 29  1  1
 22 30  1  6
 23 31  1  0
 24 32  2  0
 24 33  1  0
 25 34  1  0
 25 35  1  1
 27 36  1  0
 27 37  1  0
 28 38  1  6
 30 39  1  0
 31 40  1  0
 31 41  2  0
 32 42  1  0
 34 43  1  0
 34 44  1  6
 36 45  1  0
 36 46  1  6
 37 47  1  0
 40 48  1  0
 40 49  1  6
 43 50  1  0
 43 51  2  0
 45 52  1  0
 45 53  1  6
 47 54  1  6
 48 55  1  0
 49 56  1  0
 57 50  1  6
 52 58  1  1
 53 59  1  0
 55 60  1  0
 56 61  1  0
 56 62  2  0
 57 63  1  0
 57 64  1  0
 59 65  1  0
 59 66  2  0
 60 67  1  0
 60 68  1  6
 63 69  1  0
 63 70  2  0
 64 71  1  1
 64 72  1  0
 67 73  1  0
 67 74  2  0
 69 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 78 80  1  0
 79 81  1  0
 80 82  1  0
 82 83  2  0
 82 84  1  0
 83 85  1  0
 84 86  1  0
 85 87  1  0
 87 88  1  0
 87 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 95 97  2  0
 13 14  1  0
 22 28  1  0
 32 41  1  0
 47 52  1  0
 80 81  2  0
 85 86  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPK14000002

> <Synonyms>
LMPK14000002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPK14000002

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](O)[C@@H](O)[C@H](OC(=O)N
)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=N)N

> <MMDid>
26966

> <Molecular_Formula>
C54H82N20O21S2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
20

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1410.540487

$$$$

  SciTegic01210910592D

 96101  0  0  0  0            999 V2000
    8.6932   10.3609    0.0000 C   0  0  1  0  0  0
    8.7077   11.1583    0.0000 C   0  0  2  0  0  0
    7.9956    9.9634    0.0000 O   0  0
    9.3872    9.9420    0.0000 C   0  0
    8.0025   11.5558    0.0000 N   0  0
    9.4017   11.5558    0.0000 C   0  0
    7.9846    9.1617    0.0000 C   0  0
    9.1265    9.1472    0.0000 C   0  0
   10.2214    9.9420    0.0000 N   0  0
    8.0025   12.3644    0.0000 C   0  0
   10.0923   11.1583    0.0000 N   0  0
    9.4017   12.3644    0.0000 O   0  0
    7.5873    8.2668    0.0000 C   0  0
    7.3264    8.8429    0.0000 O   0  0
    9.8026    8.6608    0.0000 N   0  0
   10.4752    9.1472    0.0000 C   0  0
    7.3154   12.7584    0.0000 C   0  0
    8.7077   12.7584    0.0000 O   0  0
   10.7864   11.5558    0.0000 C   0  0  1  0  0  0
    8.2385    8.5890    0.0000 O   0  0
    6.8966    8.5069    0.0000 C   0  0
    6.4957    9.1548    0.0000 C   0  0
    7.3154   13.5559    0.0000 N   0  0
    6.6212   12.3644    0.0000 C   0  0
   10.7830   12.3644    0.0000 C   0  0  2  0  0  0
   11.4770   11.1583    0.0000 C   0  0
    8.2385    7.6231    0.0000 C   0  0
    5.9665    8.2240    0.0000 C   0  0
    6.8966    9.8130    0.0000 O   0  0
    5.8092    8.8754    0.0000 C   0  0
    6.6212   13.9602    0.0000 C   0  0
    5.9307   12.7584    0.0000 C   0  0
    6.6212   11.5558    0.0000 C   0  0
   11.4770   12.7618    0.0000 C   0  0  1  0  0  0
   10.0778   12.7584    0.0000 O   0  0
    8.8043    6.7710    0.0000 C   0  0
    9.0119    7.4120    0.0000 O   0  0
    5.9665    7.4547    0.0000 O   0  0
    5.0000    9.2368    0.0000 O   0  0
    6.6212   14.7619    0.0000 C   0  0  1  0  0  0
    5.9307   13.5559    0.0000 N   0  0
    5.2400   12.3644    0.0000 N   0  0
   12.1677   12.3644    0.0000 C   0  0
   11.4770   13.5635    0.0000 C   0  0
    9.5307    6.9753    0.0000 C   0  0
    8.8043    6.0376    0.0000 O   0  0
    9.7736    7.5796    0.0000 C   0  0
    7.3119   15.1559    0.0000 N   0  0
    5.9272   15.1559    0.0000 C   0  0
   12.8583   12.7618    0.0000 N   0  0
   12.1677   11.5592    0.0000 O   0  0
   10.4325    6.8070    0.0000 C   0  0
   10.0171    6.2701    0.0000 O   0  0
   10.6292    7.2506    0.0000 C   0  0
    8.0025   14.7619    0.0000 C   0  0
    5.9272   15.9679    0.0000 C   0  0
   13.5634   12.3644    0.0000 C   0  0  2  0  0  0
   11.1590    6.9753    0.0000 O   0  0
   10.0171    5.4367    0.0000 C   0  0
   11.2300    7.5796    0.0000 O   0  0
    8.6965   15.1559    0.0000 C   0  0  1  0  0  0
    5.2222   16.3577    0.0000 N   0  0
    6.6212   16.3577    0.0000 O   0  0
   14.2472   12.7653    0.0000 C   0  0
   13.5669   11.5627    0.0000 C   0  0  1  0  0  0
    9.2837    5.0068    0.0000 N   0  0
   10.7471    5.0000    0.0000 O   0  0
    9.3983   14.7619    0.0000 C   0  0
    8.6965   15.9679    0.0000 N   0  0
   14.9447   12.3678    0.0000 N   0  0
   14.2472   13.5704    0.0000 O   0  0
   14.2651   11.1694    0.0000 C   0  0
   12.8583   11.1873    0.0000 O   0  0
   10.0778   15.1559    0.0000 N   0  0
    9.3983   13.9602    0.0000 O   0  0
   14.9482   11.5661    0.0000 C   0  0
   15.6463   11.1694    0.0000 C   0  0
   16.3369   11.5661    0.0000 C   0  0
   16.5943   12.3644    0.0000 N   0  0
   17.0097   11.0831    0.0000 S   0  0
   17.4285   12.3644    0.0000 C   0  0
   17.6857   11.5661    0.0000 C   0  0
   18.0797   12.8225    0.0000 C   0  0
   18.3337   13.6207    0.0000 N   0  0
   18.7524   12.3396    0.0000 S   0  0
   19.1712   13.6207    0.0000 C   0  0
   19.4287   12.8225    0.0000 C   0  0
   19.8937   14.1106    0.0000 C   0  0
   20.6670   13.5918    0.0000 N   0  0
   19.8937   14.9123    0.0000 O   0  0
   20.6670   12.7832    0.0000 C   0  0
   19.9730   12.3789    0.0000 C   0  0
   19.9730   11.5771    0.0000 C   0  0
   19.2823   11.1798    0.0000 S   0  3
   19.2823   10.3746    0.0000 C   0  0
   18.5841   11.5771    0.0000 C   0  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
 10 17  1  0
 10 18  2  0
 11 19  1  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  2  0
 17 24  1  0
 19 25  1  0
 19 26  1  1
 20 27  1  0
 21 28  1  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 24 32  2  0
 24 33  1  0
 25 34  1  0
 25 35  1  1
 27 36  1  0
 27 37  1  0
 28 38  1  0
 30 39  1  0
 31 40  1  0
 31 41  2  0
 32 42  1  0
 34 43  1  0
 34 44  1  6
 36 45  1  0
 36 46  1  0
 37 47  1  0
 40 48  1  0
 40 49  1  6
 43 50  1  0
 43 51  2  0
 45 52  1  0
 45 53  1  0
 47 54  1  0
 48 55  1  0
 49 56  1  0
 57 50  1  6
 52 58  1  0
 53 59  1  0
 54 60  1  0
 55 61  1  0
 56 62  1  0
 56 63  2  0
 57 64  1  0
 57 65  1  0
 59 66  1  0
 59 67  2  0
 61 68  1  0
 61 69  1  6
 64 70  1  0
 64 71  2  0
 65 72  1  0
 65 73  1  1
 68 74  1  0
 68 75  2  0
 70 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 80 82  1  0
 81 83  1  0
 83 84  2  0
 83 85  1  0
 84 86  1  0
 85 87  1  0
 86 88  1  0
 88 89  1  0
 88 90  2  0
 89 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
 15 16  1  0
 22 28  1  0
 32 41  1  0
 47 52  1  0
 81 82  2  0
 86 87  2  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
M  CHG  1  94   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPK14000006

> <Synonyms>
LMPK14000006

> <Origin>
Human_Metabolite

> <PreferredName>
LMPK14000006

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs
6)C(=O)NCCC[S+](C)C

> <MMDid>
26967

> <Molecular_Formula>
C55H84N17O21S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1414.519535

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    5.0000    6.8426    0.0000 C   0  0
    5.0000    5.9910    0.0000 C   0  0
    5.7374    5.5653    0.0000 C   0  0
    6.4749    5.9910    0.0000 C   0  0
    6.4749    6.8426    0.0000 C   0  0
    5.7374    7.2684    0.0000 C   0  0
    5.1721    5.0000    0.0000 C   0  0
    6.2881    5.0146    0.0000 C   0  0
    7.1539    7.2346    0.0000 C   0  0
    7.8281    6.8453    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102040000

> <Synonyms>
LMPR0102040000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102040000

> <Canonical_Smiles>
CCC1CCCC(C)(C)C1

> <MMDid>
26968

> <Molecular_Formula>
C10H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.1565

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    5.6994    6.2835    0.0000 C   0  0
    5.6994    5.4278    0.0000 C   0  0
    6.4404    5.0000    0.0000 C   0  0
    7.1815    5.4278    0.0000 C   0  0
    7.1815    6.2835    0.0000 C   0  0
    6.4404    6.7113    0.0000 C   0  0
    7.8637    6.6774    0.0000 C   0  0
    8.5412    6.2862    0.0000 C   0  0
    7.1815    7.0218    0.0000 C   0  0
    5.0000    6.6873    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  5  9  1  0
  1 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102050000

> <Synonyms>
LMPR0102050000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102050000

> <Canonical_Smiles>
CCC1(C)CCCC(C)C1

> <MMDid>
26969

> <Molecular_Formula>
C10H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.1565

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    5.7114    6.3054    0.0000 C   0  0
    5.7114    5.4352    0.0000 C   0  0
    6.4650    5.0000    0.0000 C   0  0
    7.2187    5.4352    0.0000 C   0  0
    7.2187    6.3054    0.0000 C   0  0
    6.4650    6.7406    0.0000 C   0  0
    7.8518    6.6709    0.0000 C   0  0
    5.0000    6.7161    0.0000 C   0  0
    7.8925    5.0462    0.0000 C   0  0
    8.4970    5.3951    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  1  8  1  0
  4  9  1  0
  9 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102050001

> <Synonyms>
LMPR0102050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102050001

> <Canonical_Smiles>
CCC1CCC(C)CC1C

> <MMDid>
26970

> <Molecular_Formula>
C10H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.1565

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    6.3044    6.8126    0.0000 C   0  0
    6.3044    5.9651    0.0000 C   0  0
    7.0382    5.5413    0.0000 C   0  0
    7.7722    5.9651    0.0000 O   0  0
    7.7722    6.8126    0.0000 C   0  0
    7.0382    7.2363    0.0000 C   0  0
    5.4703    7.0360    0.0000 C   0  0
    5.0000    6.3119    0.0000 C   0  0
    5.5434    5.6409    0.0000 C   0  0
    5.3717    5.0000    0.0000 C   0  0
    7.0382    7.9704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  6 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102070000

> <Synonyms>
LMPR0102070000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102070000

> <Canonical_Smiles>
CC1CCC2C(C)COCC12

> <MMDid>
26971

> <Molecular_Formula>
C10H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.135765

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    5.0488    7.3530    0.0000 C   0  0
    5.0488    6.5018    0.0000 C   0  0
    5.7862    6.0760    0.0000 C   0  0
    6.5234    6.5018    0.0000 C   0  0
    6.5234    7.3530    0.0000 C   0  0
    5.7862    7.7788    0.0000 C   0  0
    5.7862    8.5162    0.0000 C   0  0
    5.7862    5.4538    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    6.5435    5.0166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102090000

> <Synonyms>
LMPR0102090000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102090000

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1

> <MMDid>
26972

> <Molecular_Formula>
C10H20

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.1565

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    5.0000    5.2369    0.0000 C   0  0
    5.7759    5.4454    0.0000 C   0  0
    6.5518    5.2369    0.0000 C   0  0
    6.9546    5.9319    0.0000 C   0  0
    5.4029    5.9319    0.0000 C   0  0
    6.1787    6.1404    0.0000 C   0  0
    5.7773    6.8354    0.0000 C   0  0
    5.2305    7.3822    0.0000 C   0  0
    6.1067    7.4061    0.0000 C   0  0
    5.3305    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  4  6  1  0
  6  7  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMPR0102120000
DB04501

> <Synonyms>
LMPR0102120000
Camphane

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMPR0102120000

> <Canonical_Smiles>
CC12CCC(CC1)C2(C)C

> <MMDid>
26973

> <Molecular_Formula>
C10H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.14085

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    5.0000    6.4354    0.0000 C   0  0
    5.0000    5.5886    0.0000 C   0  0
    5.7333    5.1653    0.0000 C   0  0
    6.4666    5.5886    0.0000 C   0  0
    6.4666    6.4354    0.0000 C   0  0
    5.7333    6.8588    0.0000 C   0  0
    6.0011    6.0139    0.0000 C   0  0
    5.7333    7.4517    0.0000 C   0  0
    7.0553    5.0000    0.0000 C   0  0
    7.2325    5.7940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  6  8  1  0
  7  6  1  0
  4  9  1  0
  4 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102120027

> <Synonyms>
LMPR0102120027

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102120027

> <Canonical_Smiles>
CC12CCC(C1)C(C)(C)C2

> <MMDid>
26974

> <Molecular_Formula>
C10H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.14085

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    5.0000    7.4539    0.0000 C   0  0
    5.0000    6.5933    0.0000 C   0  0
    5.7454    6.1629    0.0000 C   0  0
    6.4908    6.5933    0.0000 C   0  0
    6.4908    7.4539    0.0000 C   0  0
    5.7454    7.8843    0.0000 C   0  0
    5.7454    8.4870    0.0000 C   0  0
    6.5518    5.6972    0.0000 C   0  0
    6.3650    5.0000    0.0000 C   0  0
    7.3087    5.6972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102120028

> <Synonyms>
LMPR0102120028

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102120028

> <Canonical_Smiles>
CC1CCC2C(C1)C2(C)C

> <MMDid>
26975

> <Molecular_Formula>
C10H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.14085

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    5.0000    7.3298    0.0000 C   0  0
    5.0000    6.5302    0.0000 C   0  0
    5.6926    6.1304    0.0000 C   0  0
    6.3851    6.5302    0.0000 C   0  0
    6.3851    7.3298    0.0000 C   0  0
    5.6926    7.7297    0.0000 C   0  0
    5.6926    8.2896    0.0000 C   0  0
    5.6926    5.4137    0.0000 C   0  0
    5.0102    5.0198    0.0000 C   0  0
    6.4093    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  5  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0102120029

> <Synonyms>
LMPR0102120029

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0102120029

> <Canonical_Smiles>
CC(C)C12CCC(C)C1C2

> <MMDid>
26976

> <Molecular_Formula>
C10H18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.14085

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
   13.0055    5.0000    0.0000 C   0  0
   12.2778    5.4202    0.0000 C   0  0
   11.5500    5.0000    0.0000 C   0  0
   10.8222    5.4202    0.0000 C   0  0
   10.0944    5.0000    0.0000 C   0  0
    9.3666    5.4202    0.0000 C   0  0
    8.6389    5.0000    0.0000 C   0  0
    7.9111    5.4202    0.0000 C   0  0
    7.1833    5.0000    0.0000 C   0  0
    6.4555    5.4202    0.0000 C   0  0
    5.7277    5.0000    0.0000 C   0  0
    5.0000    5.4202    0.0000 C   0  0
   12.2778    6.1893    0.0000 C   0  0
    9.3666    6.1518    0.0000 C   0  0
    6.4555    6.2254    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
  6 14  1  0
 10 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0103010000

> <Synonyms>
LMPR0103010000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0103010000

> <Canonical_Smiles>
CCC(C)CCCC(C)CCCC(C)C

> <MMDid>
26977

> <Molecular_Formula>
C15H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.2504

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    5.2520    6.4710    0.0000 C   0  0
    5.0000    5.5303    0.0000 C   0  0
    5.8167    5.0000    0.0000 O   0  0
    6.5735    5.6128    0.0000 C   0  0
    6.2245    6.5220    0.0000 C   0  0
    6.8826    7.6940    0.0000 C   0  0
    6.6522    6.8339    0.0000 C   0  0  2  0  0  0
    7.3989    6.3490    0.0000 O   0  0
    8.0909    6.9093    0.0000 C   0  0  1  0  0  0
    7.7718    7.7405    0.0000 C   0  0
    8.5740    7.3924    0.0000 C   0  0
    8.7859    6.5081    0.0000 C   0  0
    9.4808    6.9093    0.0000 C   0  0
   10.1758    6.5081    0.0000 C   0  0
   10.8709    6.9093    0.0000 C   0  0
   11.5658    6.5081    0.0000 C   0  0
    9.4808    7.5109    0.0000 O   0  0
   10.8709    7.6385    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  7  5  1  6
  9 11  1  1
  9 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 15 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0103020001

> <Synonyms>
LMPR0103020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0103020001

> <Canonical_Smiles>
CC(C)CC(=O)C[C@@]1(C)CC[C@H](O1)c2cocc2

> <MMDid>
26978

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    5.0551    7.4002    0.0000 C   0  0
    5.0551    6.5775    0.0000 C   0  0
    5.7677    6.1660    0.0000 C   0  0
    6.4802    6.5775    0.0000 C   0  0
    6.4802    7.4002    0.0000 C   0  0
    5.7677    7.8116    0.0000 C   0  0
    7.1928    6.1660    0.0000 C   0  0
    7.9054    6.5775    0.0000 C   0  0
    7.9054    7.4002    0.0000 C   0  0
    7.1928    7.8116    0.0000 C   0  0
    5.7677    8.5891    0.0000 C   0  0
    8.6750    6.1331    0.0000 C   0  0
    5.7677    5.4432    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    6.5225    5.0074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  6 11  1  0
  8 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0103060000

> <Synonyms>
LMPR0103060000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0103060000

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC(C)CC1

> <MMDid>
26979

> <Molecular_Formula>
C15H30

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.23475

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    5.0000    7.0154    0.0000 C   0  0
    5.0000    6.1106    0.0000 C   0  0
    5.7836    5.6582    0.0000 C   0  0
    6.5673    6.1106    0.0000 C   0  0
    6.5673    7.0154    0.0000 C   0  0
    5.7836    7.4679    0.0000 C   0  0
    7.3508    5.6582    0.0000 C   0  0
    8.1345    6.1106    0.0000 C   0  0
    8.1345    7.0154    0.0000 C   0  0
    7.3508    7.4679    0.0000 C   0  0
    8.8226    5.7133    0.0000 C   0  0
    8.8226    5.0489    0.0000 C   0  0
    9.4406    6.0701    0.0000 C   0  0
    5.7836    5.0000    0.0000 C   0  0
    6.3194    6.5861    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  3 14  1  0
  5 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0103090000

> <Synonyms>
LMPR0103090000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0103090000

> <Canonical_Smiles>
CC(C)C1CCC(C)CCCC(C)CC1

> <MMDid>
26980

> <Molecular_Formula>
C15H30

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.23475

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    5.7102    6.6310    0.0000 C   0  0
    5.7102    5.8134    0.0000 C   0  0
    6.4159    5.4088    0.0000 C   0  0
    6.4159    7.0440    0.0000 C   0  0
    7.1215    6.6310    0.0000 C   0  0
    7.1181    5.8134    0.0000 C   0  0
    7.8205    5.4039    0.0000 C   0  0
    8.5309    5.8075    0.0000 C   0  0
    5.0000    6.2264    0.0000 C   0  0
    7.8274    7.0391    0.0000 C   0  0
    8.5318    6.6289    0.0000 C   0  0
    9.2408    7.0360    0.0000 C   0  0
    8.0350    7.8327    0.0000 C   0  0
    9.0261    7.8327    0.0000 C   0  0
    7.5355    8.4798    0.0000 C   0  0
    7.8461    9.2362    0.0000 C   0  0
    6.7251    8.3708    0.0000 C   0  0
    5.0000    7.0398    0.0000 C   0  0
    7.1101    5.0000    0.0000 C   0  0
    8.5264    7.4486    0.0000 C   0  0
  1  9  1  0
  2  9  1  0
 10 11  1  0
  5  4  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 10 13  1  0
  1  4  1  0
 12 14  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  5 10  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
  7  8  1  0
  1 18  1  0
  8 11  1  0
  6 19  1  0
  3  6  1  0
 11 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0104280001

> <Synonyms>
LMPR0104280001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0104280001

> <Canonical_Smiles>
CC(C)C1CCC2(C)CCC3(C)CC4CC4(C)CC3=C12

> <MMDid>
26981

> <Molecular_Formula>
C20H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.2504

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    5.7191    6.6513    0.0000 C   0  0
    5.7191    5.8236    0.0000 C   0  0
    6.4334    5.4139    0.0000 C   0  0
    6.4334    7.0694    0.0000 C   0  0
    7.1478    6.6513    0.0000 C   0  0
    7.1443    5.8236    0.0000 C   0  0
    7.8555    5.4090    0.0000 C   0  0
    8.5747    5.8175    0.0000 C   0  0
    5.0000    6.2416    0.0000 C   0  0
    7.8625    7.0645    0.0000 C   0  0
    8.5756    6.6491    0.0000 C   0  0
    9.2935    7.0613    0.0000 C   0  0
    8.0727    7.8679    0.0000 C   0  0
    9.0761    7.8679    0.0000 C   0  0
    7.5669    8.5231    0.0000 C   0  0
    7.8814    9.2888    0.0000 C   0  0
    6.7465    8.4127    0.0000 C   0  0
    5.0000    7.0652    0.0000 C   0  0
    7.1363    5.0000    0.0000 C   0  0
    8.5702    7.4791    0.0000 C   0  0
    6.4334    7.6589    0.0000 O   0  0
  2  9  1  0
 10 11  1  0
  5  4  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 10 13  1  0
  1  4  1  0
 12 14  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  5 10  1  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
  7  8  1  0
  1 18  1  0
  8 11  1  0
  6 19  1  0
  3  6  1  0
 11 20  1  0
  1  9  1  0
  4 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0104280002

> <Synonyms>
LMPR0104280002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0104280002

> <Canonical_Smiles>
CC(C)C1CCC2(C)CCC3(C)CC4CC4(C)C(O)C3C12

> <MMDid>
26982

> <Molecular_Formula>
C20H34O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.260965

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    5.0000    8.6720    0.0000 C   0  0
    5.7143    9.0855    0.0000 C   0  0
    6.4286    8.6762    0.0000 C   0  0
    7.1429    9.0897    0.0000 C   0  0
    7.8572    8.6803    0.0000 C   0  0
    8.5715    9.0939    0.0000 C   0  0
    9.2858    8.6845    0.0000 C   0  0
   10.0001    9.0981    0.0000 C   0  0
   10.7144    8.6888    0.0000 C   0  0
   11.4287    9.1023    0.0000 C   0  0
   12.1430    8.6928    0.0000 C   0  0
   12.8573    9.1064    0.0000 C   0  0
   13.5716    8.6970    0.0000 C   0  0
   14.2859    9.1106    0.0000 C   0  0
   15.0002    8.7013    0.0000 C   0  0
    5.7125    9.9126    0.0000 C   0  0
    8.5697    9.9210    0.0000 C   0  0
   11.4269    9.9294    0.0000 C   0  0
   14.2841    9.9376    0.0000 C   0  0
   11.4245    8.2752    0.0000 O   0  0
    9.2858    7.8592    0.0000 C   0  0
    8.8731    7.1443    0.0000 C   0  0
    9.2858    6.4296    0.0000 C   0  0
    8.8731    5.7148    0.0000 C   0  0
    9.2858    5.0000    0.0000 C   0  0
   10.1112    6.4296    0.0000 C   0  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  2 16  1  0
  6 17  2  0
  8  9  1  0
 10 18  1  0
  4  5  1  0
 14 19  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 10 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 20  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010001

> <Synonyms>
LMPR0105010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010001

> <Canonical_Smiles>
CC(C)CCCC(=C)C(CCC(C)C=C)CC1OC1(C)CCC=C(C)C

> <MMDid>
26983

> <Molecular_Formula>
C25H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.339215

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    5.0000    8.6720    0.0000 C   0  0
    5.7143    9.0855    0.0000 C   0  0
    6.4286    8.6762    0.0000 C   0  0
    7.1429    9.0897    0.0000 C   0  0
    7.8572    8.6803    0.0000 C   0  0
    8.5715    9.0939    0.0000 C   0  0
    9.2858    8.6845    0.0000 C   0  0
   10.0001    9.0981    0.0000 C   0  0
   10.7144    8.6888    0.0000 C   0  0
   11.4287    9.1023    0.0000 C   0  0
   12.1430    8.6928    0.0000 C   0  0
   12.8573    9.1064    0.0000 C   0  0
   13.5716    8.6970    0.0000 C   0  0
   14.2859    9.1106    0.0000 C   0  0
   15.0002    8.7013    0.0000 C   0  0
    5.7125    9.9126    0.0000 C   0  0
    8.5697    9.9210    0.0000 C   0  0
   11.4269    9.9294    0.0000 C   0  0
   14.2841    9.9376    0.0000 C   0  0
   11.4245    8.2752    0.0000 O   0  0
    9.2858    7.8592    0.0000 C   0  0
    8.8731    7.1443    0.0000 C   0  0
    9.2858    6.4296    0.0000 C   0  0
    8.8731    5.7148    0.0000 C   0  0
    9.2858    5.0000    0.0000 C   0  0
   10.1112    6.4296    0.0000 C   0  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  2 16  1  0
  6 17  2  0
  8  9  1  0
 10 18  1  0
  4  5  1  0
 14 19  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 10 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 20  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010002

> <Synonyms>
LMPR0105010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010002

> <Canonical_Smiles>
CC(C)CCCC(=C)C(CCC(C)C=C)CC1OC1(C)CCCC(C)C

> <MMDid>
26984

> <Molecular_Formula>
C25H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.354865

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    5.0000    8.6720    0.0000 C   0  0
    5.7143    9.0855    0.0000 C   0  0
    6.4286    8.6762    0.0000 C   0  0
    7.1429    9.0897    0.0000 C   0  0
    7.8572    8.6803    0.0000 C   0  0
    8.5715    9.0939    0.0000 C   0  0
    9.2858    8.6845    0.0000 C   0  0
   10.0001    9.0981    0.0000 C   0  0
   10.7144    8.6888    0.0000 C   0  0
   11.4287    9.1023    0.0000 C   0  0
   12.1430    8.6928    0.0000 C   0  0
   12.8573    9.1064    0.0000 C   0  0
   13.5716    8.6970    0.0000 C   0  0
   14.2859    9.1106    0.0000 C   0  0
   15.0002    8.7013    0.0000 C   0  0
    5.7125    9.9126    0.0000 C   0  0
    8.5697    9.9210    0.0000 C   0  0
   11.4269    9.9294    0.0000 C   0  0
   14.2841    9.9376    0.0000 C   0  0
   11.4245    8.2752    0.0000 O   0  0
    9.2858    7.8592    0.0000 C   0  0
    8.8731    7.1443    0.0000 C   0  0
    9.2858    6.4296    0.0000 C   0  0
    8.8731    5.7148    0.0000 C   0  0
    9.2858    5.0000    0.0000 C   0  0
   10.1112    6.4296    0.0000 C   0  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  2 16  1  0
  6 17  1  0
  8  9  1  0
 10 18  1  0
  4  5  1  0
 14 19  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
 10 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 20  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010003

> <Synonyms>
LMPR0105010003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010003

> <Canonical_Smiles>
CCC(C)CCC(CC1OC1(C)CCCC(C)C)C(C)CCCC(C)C

> <MMDid>
26985

> <Molecular_Formula>
C25H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.386165

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    8.2860    0.0000 C   0  0
    5.7140    8.6994    0.0000 C   0  0
    6.4280    8.2901    0.0000 C   0  0
    7.1420    8.7035    0.0000 C   0  0
    7.8559    8.2943    0.0000 C   0  0
    8.5699    8.7076    0.0000 C   0  0
    9.2839    8.2985    0.0000 C   0  0
    9.9979    8.7119    0.0000 C   0  0
   10.7119    8.3026    0.0000 C   0  0
   11.4258    8.7160    0.0000 C   0  0
   12.1398    8.3068    0.0000 C   0  0
   12.8538    8.7202    0.0000 C   0  0
   13.5678    8.3111    0.0000 C   0  0
   14.2818    8.7244    0.0000 C   0  0
   14.9958    8.3151    0.0000 C   0  0
    5.7122    9.5260    0.0000 C   0  0
    8.5681    9.5344    0.0000 C   0  0
   11.4240    9.5427    0.0000 C   0  0
   14.2800    9.5511    0.0000 C   0  0
    9.2857    7.4718    0.0000 C   0  0
   10.0026    7.0600    0.0000 C   0  0
    9.9979    6.2358    0.0000 C   0  0
    9.2797    5.8267    0.0000 C   0  0
    9.2755    5.0000    0.0000 C   0  0
   10.7115    5.8184    0.0000 C   0  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  2 16  1  0
  6 17  1  0
  8  9  1  0
 10 18  1  0
  4  5  1  0
 14 19  1  0
  9 10  2  0
  7 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  1  2  1  0
 22 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010004

> <Synonyms>
LMPR0105010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010004

> <Canonical_Smiles>
CC(C)CCC\C(=C\CC(CCC(=C)C=C)\C(=C\CCC(C)C)\C)\C

> <MMDid>
26986

> <Molecular_Formula>
C25H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.3443

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    8.2952    0.0000 C   0  0
    5.7138    8.7084    0.0000 C   0  0
    6.4275    8.2993    0.0000 C   0  0
    7.1413    8.7125    0.0000 C   0  0
    7.8550    8.3035    0.0000 C   0  0
    8.5687    8.7167    0.0000 C   0  0
    9.2825    8.3077    0.0000 C   0  0
    9.9962    8.7209    0.0000 C   0  0
   10.7100    8.3118    0.0000 C   0  0
   11.4237    8.7250    0.0000 C   0  0
   12.1375    8.3160    0.0000 C   0  0
    5.7120    9.5348    0.0000 C   0  0
    8.5669    9.5431    0.0000 C   0  0
   11.4219    9.5514    0.0000 C   0  0
    9.2783    7.4813    0.0000 C   0  0
    9.9919    7.0644    0.0000 C   0  0
    9.9877    6.2380    0.0000 C   0  0
   10.6974    5.8284    0.0000 C   0  0
    9.2711    5.8265    0.0000 C   0  0
    9.2690    5.0000    0.0000 C   0  0
   12.1368    9.9663    0.0000 C   0  0
   12.8533    9.5547    0.0000 C   0  0
   13.5682    9.9694    0.0000 C   0  0
   14.2848    9.5578    0.0000 C   0  0
   13.5663   10.7958    0.0000 C   0  0
  6 13  1  0
  6  7  1  0
 10 14  1  0
  3  4  1  0
  7 15  2  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 17 19  1  0
  9 10  2  0
 19 20  2  0
  2  3  1  0
 14 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
  2 12  1  0
 23 24  1  0
  1  2  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010005

> <Synonyms>
LMPR0105010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010005

> <Canonical_Smiles>
CC(C)CCCC(C)\C(=C\CC(C)C=C)\C\C=C(\C)/CCC=C(C)C

> <MMDid>
26987

> <Molecular_Formula>
C25H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.3443

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    8.2860    0.0000 C   0  0
    5.7140    8.6994    0.0000 C   0  0
    6.4280    8.2901    0.0000 C   0  0
    7.1419    8.7035    0.0000 C   0  0
    7.8559    8.2943    0.0000 C   0  0
    8.5699    8.7077    0.0000 C   0  0
    9.2839    8.2986    0.0000 C   0  0
    9.9979    8.7119    0.0000 C   0  0
   10.7118    8.3027    0.0000 C   0  0
   11.4258    8.7160    0.0000 C   0  0
   12.1398    8.3069    0.0000 C   0  0
   12.8538    8.7202    0.0000 C   0  0
   13.5678    8.3111    0.0000 C   0  0
   14.2818    8.7244    0.0000 C   0  0
   14.9957    8.3152    0.0000 C   0  0
    5.7122    9.5261    0.0000 C   0  0
    8.5681    9.5344    0.0000 C   0  0
   11.4241    9.5427    0.0000 C   0  0
   14.2799    9.5511    0.0000 C   0  0
    9.2857    7.4718    0.0000 C   0  0
   10.0026    7.0600    0.0000 C   0  0
    9.9979    6.2359    0.0000 C   0  0
    9.2797    5.8267    0.0000 C   0  0
    9.2755    5.0000    0.0000 C   0  0
   10.7115    5.8185    0.0000 C   0  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  2 16  1  0
  6 17  1  0
  8  9  1  0
 10 18  1  0
  4  5  1  0
 14 19  1  0
  9 10  2  0
  7 20  2  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  1  2  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010006

> <Synonyms>
LMPR0105010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010006

> <Canonical_Smiles>
CC(C)CCCC(C)\C(=C\CC(C)C=C)\C\C=C(/C)\CCC=C(C)C

> <MMDid>
26988

> <Molecular_Formula>
C25H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.3443

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.7135    8.7037    0.0000 C   0  0
    6.4264    8.2951    0.0000 C   0  0
    7.1393    8.7078    0.0000 C   0  0
    7.8522    8.2993    0.0000 C   0  0
    8.5651    8.7120    0.0000 C   0  0
    9.2805    8.3002    0.0000 C   0  0
    5.7109    9.5292    0.0000 C   0  0
    5.0000    8.2887    0.0000 C   0  0
    9.9948    8.7137    0.0000 C   0  0
    8.5641    9.5375    0.0000 C   0  0
   10.7102    8.3019    0.0000 C   0  0
   11.4246    8.7154    0.0000 C   0  0
   12.1399    8.3036    0.0000 C   0  0
   11.4236    9.5409    0.0000 C   0  0
   12.8543    8.7171    0.0000 C   0  0
   13.5697    8.3053    0.0000 C   0  0
   14.2841    8.7188    0.0000 C   0  0
   14.9995    8.3070    0.0000 C   0  0
   14.2832    9.5443    0.0000 C   0  0
    9.2815    7.4747    0.0000 C   0  0
    9.9968    7.0628    0.0000 C   0  0
    9.9978    6.2373    0.0000 C   0  0
   10.7132    5.8255    0.0000 C   0  0
    9.2834    5.8238    0.0000 C   0  0
   10.7142    5.0000    0.0000 C   0  0
 12 13  1  0
  1  7  1  0
 12 14  1  0
  3  4  1  0
 13 15  1  0
  1  8  1  0
 15 16  1  0
 16 17  2  0
  6  9  1  0
 17 18  1  0
  4  5  2  0
 17 19  1  0
  5 10  1  0
  6 20  1  0
  2  3  1  0
 20 21  1  0
  9 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 23 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010007

> <Synonyms>
LMPR0105010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010007

> <Canonical_Smiles>
CC(C)CC\C=C(/C)\C(CCC(C)CCC=C(C)C)CCC(C)C=C

> <MMDid>
26989

> <Molecular_Formula>
C25H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.35995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    8.2951    0.0000 C   0  0
    5.7137    8.7083    0.0000 C   0  0
    6.4275    8.2992    0.0000 C   0  0
    7.1412    8.7125    0.0000 C   0  0
    7.8549    8.3034    0.0000 C   0  0
    8.5687    8.7166    0.0000 C   0  0
    9.2824    8.3076    0.0000 C   0  0
    9.9962    8.7209    0.0000 C   0  0
   10.7099    8.3117    0.0000 C   0  0
   11.4237    8.7249    0.0000 C   0  0
   12.1374    8.3159    0.0000 C   0  0
    5.7120    9.5348    0.0000 C   0  0
    8.5669    9.5431    0.0000 C   0  0
   11.4219    9.5514    0.0000 C   0  0
    9.2782    7.4812    0.0000 C   0  0
    9.9919    7.0644    0.0000 C   0  0
    9.9876    6.2380    0.0000 C   0  0
   10.6974    5.8283    0.0000 C   0  0
    9.2710    5.8264    0.0000 C   0  0
    9.2689    5.0000    0.0000 C   0  0
   12.1367    9.9662    0.0000 C   0  0
   12.8532    9.5546    0.0000 C   0  0
   13.5681    9.9693    0.0000 C   0  0
   14.2847    9.5577    0.0000 C   0  0
   13.5662   10.7957    0.0000 C   0  0
  6 13  1  0
  6  7  1  0
 10 14  1  0
  3  4  1  0
  7 15  2  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 17 19  1  0
  9 10  2  0
 19 20  2  0
  2  3  1  0
 14 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  1  2  1  0
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010008

> <Synonyms>
LMPR0105010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010008

> <Canonical_Smiles>
CC(C)CCCC(C)\C(=C\CC(C)C=C)\C\C=C(\C)/CCCC(C)C

> <MMDid>
26990

> <Molecular_Formula>
C25H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.35995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.7135    8.7054    0.0000 C   0  0
    6.4264    8.2968    0.0000 C   0  0
    7.1393    8.7096    0.0000 C   0  0
    7.8522    8.3010    0.0000 C   0  0
    8.5651    8.7137    0.0000 C   0  0
    9.2805    8.3019    0.0000 C   0  0
    5.7109    9.5309    0.0000 C   0  0
    5.0000    8.2904    0.0000 C   0  0
    9.9948    8.7154    0.0000 C   0  0
    8.5641    9.5392    0.0000 C   0  0
   10.7102    8.3036    0.0000 C   0  0
   11.4246    8.7171    0.0000 C   0  0
   12.1400    8.3053    0.0000 C   0  0
   11.4237    9.5426    0.0000 C   0  0
   12.8544    8.7188    0.0000 C   0  0
   13.5698    8.3070    0.0000 C   0  0
   14.2842    8.7206    0.0000 C   0  0
   14.9995    8.3087    0.0000 C   0  0
   14.2832    9.5460    0.0000 C   0  0
    9.2815    7.4764    0.0000 C   0  0
    9.9969    7.0645    0.0000 C   0  0
    9.9978    6.2390    0.0000 C   0  0
   10.7132    5.8272    0.0000 C   0  0
    9.2834    5.8255    0.0000 C   0  0
    9.2844    5.0000    0.0000 C   0  0
 12 13  1  0
  1  7  1  0
 12 14  1  0
  3  4  1  0
 13 15  1  0
  1  8  1  0
 15 16  1  0
 16 17  1  0
  6  9  1  0
 17 18  1  0
  4  5  1  0
 17 19  1  0
  5 10  2  0
  6 20  1  0
  2  3  1  0
 20 21  1  0
  9 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
  1  2  1  0
 24 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010009

> <Synonyms>
LMPR0105010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010009

> <Canonical_Smiles>
CC(C)CCC\C(=C\CC(CCC(C)C=C)C(=C)CCCC(C)C)\C

> <MMDid>
26991

> <Molecular_Formula>
C25H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.35995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.7135    8.7054    0.0000 C   0  0
    6.4264    8.2967    0.0000 C   0  0
    7.1393    8.7095    0.0000 C   0  0
    7.8522    8.3010    0.0000 C   0  0
    8.5651    8.7137    0.0000 C   0  0
    9.2805    8.3018    0.0000 C   0  0
    5.7109    9.5309    0.0000 C   0  0
    5.0000    8.2904    0.0000 C   0  0
    9.9948    8.7154    0.0000 C   0  0
    8.5641    9.5392    0.0000 C   0  0
   10.7102    8.3036    0.0000 C   0  0
   11.4246    8.7171    0.0000 C   0  0
   12.1399    8.3053    0.0000 C   0  0
   11.4236    9.5426    0.0000 C   0  0
   12.8543    8.7188    0.0000 C   0  0
   13.5697    8.3069    0.0000 C   0  0
   14.2841    8.7205    0.0000 C   0  0
   14.9995    8.3087    0.0000 C   0  0
   14.2832    9.5459    0.0000 C   0  0
    9.2815    7.4764    0.0000 C   0  0
    9.9968    7.0645    0.0000 C   0  0
    9.9978    6.2390    0.0000 C   0  0
   10.7132    5.8271    0.0000 C   0  0
    9.2834    5.8255    0.0000 C   0  0
    9.2844    5.0000    0.0000 C   0  0
 12 13  1  0
  1  7  1  0
 12 14  1  0
  3  4  1  0
 13 15  1  0
  1  8  1  0
 15 16  1  0
 16 17  1  0
  6  9  1  0
 17 18  1  0
  4  5  2  0
 17 19  1  0
  5 10  1  0
  6 20  1  0
  2  3  1  0
 20 21  1  0
  9 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  2  0
 22 24  1  0
  1  2  1  0
 24 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010010

> <Synonyms>
LMPR0105010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010010

> <Canonical_Smiles>
CC(C)CCC\C(=C\CC(CCC(C)C=C)\C(=C\CCC(C)C)\C)\C

> <MMDid>
26992

> <Molecular_Formula>
C25H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.35995

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    8.2951    0.0000 C   0  0
    5.7138    8.7083    0.0000 C   0  0
    6.4275    8.2992    0.0000 C   0  0
    7.1413    8.7125    0.0000 C   0  0
    7.8550    8.3034    0.0000 C   0  0
    8.5687    8.7166    0.0000 C   0  0
    9.2825    8.3076    0.0000 C   0  0
    9.9962    8.7209    0.0000 C   0  0
   10.7099    8.3117    0.0000 C   0  0
   11.4237    8.7250    0.0000 C   0  0
   12.1374    8.3160    0.0000 C   0  0
    5.7120    9.5348    0.0000 C   0  0
    8.5669    9.5431    0.0000 C   0  0
    9.2783    7.4812    0.0000 C   0  0
    9.9919    7.0644    0.0000 C   0  0
    9.9877    6.2379    0.0000 C   0  0
   10.6974    5.8284    0.0000 C   0  0
    9.2710    5.8265    0.0000 C   0  0
   11.4219    9.5514    0.0000 C   0  0
   12.8518    8.7315    0.0000 C   0  0
   13.5688    8.3206    0.0000 C   0  0
   14.2833    8.7360    0.0000 C   0  0
   15.0003    8.3251    0.0000 C   0  0
   14.2806    9.5624    0.0000 C   0  0
    9.2689    5.0000    0.0000 C   0  0
  6 13  2  0
  6  7  1  0
  7 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 16 18  1  0
  4  5  1  0
 10 19  1  0
  9 10  1  0
 11 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  2 12  1  0
 22 24  1  0
  1  2  1  0
 18 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010011

> <Synonyms>
LMPR0105010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010011

> <Canonical_Smiles>
CC(C)CCCC(C)CCC(CCC(C)C=C)C(=C)CCCC(C)C

> <MMDid>
26993

> <Molecular_Formula>
C25H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.3756

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000    8.3040    0.0000 C   0  0
    5.7134    8.7170    0.0000 C   0  0
    6.4267    8.3040    0.0000 C   0  0
    7.1401    8.7170    0.0000 C   0  0
    7.8534    8.3040    0.0000 C   0  0
    8.5668    8.7170    0.0000 C   0  0
    9.2802    8.3040    0.0000 C   0  0
    9.9936    8.7170    0.0000 C   0  0
   10.7069    8.3040    0.0000 C   0  0
   11.4202    8.7170    0.0000 C   0  0
   12.1336    8.3040    0.0000 C   0  0
   12.8469    8.7170    0.0000 C   0  0
   13.5603    8.3040    0.0000 C   0  0
   14.2737    8.7170    0.0000 C   0  0
   14.9871    8.3040    0.0000 C   0  0
    5.7134    9.5429    0.0000 C   0  0
    8.5668    9.5429    0.0000 C   0  0
   11.4202    9.5429    0.0000 C   0  0
   14.2737    9.5429    0.0000 C   0  0
    9.2802    7.4780    0.0000 C   0  0
    9.9956    7.0650    0.0000 C   0  0
    9.9956    6.2390    0.0000 C   0  0
    9.2802    5.8260    0.0000 C   0  0
    9.2802    5.0000    0.0000 C   0  0
   10.7109    5.8260    0.0000 C   0  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
  2 16  1  0
  6 17  1  0
  8  9  1  0
 10 18  1  0
  4  5  1  0
 14 19  1  0
  9 10  1  0
  7 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  1  2  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010012

> <Synonyms>
LMPR0105010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010012

> <Canonical_Smiles>
CC(C)CCCC(C)CCC(CCC(C)C=C)C(C)CCCC(C)C

> <MMDid>
26994

> <Molecular_Formula>
C25H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.39125

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    5.0000   10.8135    0.0000 C   0  0
    5.7142   11.2270    0.0000 C   0  0
    6.4285   10.8177    0.0000 C   0  0
    7.1428   11.2313    0.0000 C   0  0
    7.8570   10.8219    0.0000 C   0  0
    8.5713   11.2353    0.0000 C   0  0
    9.2855   10.8260    0.0000 C   0  0
    9.9998   11.2396    0.0000 C   0  0
   10.7140   10.8303    0.0000 C   0  0
   11.4283   11.2438    0.0000 C   0  0
   12.1425   10.8344    0.0000 C   0  0
   12.8568   11.2479    0.0000 C   0  0
    5.7100   12.0540    0.0000 C   0  0
    8.5670   12.0624    0.0000 C   0  0
   11.4241   12.0708    0.0000 C   0  0
    9.2855   10.0033    0.0000 C   0  0
    8.8728    9.2885    0.0000 C   0  0
    9.2855    8.5737    0.0000 C   0  0
    8.8728    7.8590    0.0000 C   0  0
    9.2855    7.1442    0.0000 C   0  0
    8.8728    6.4295    0.0000 C   0  0
    9.2855    5.7147    0.0000 C   0  0
    8.8728    5.0000    0.0000 C   0  0
   10.1108    8.5737    0.0000 C   0  0
   10.1108    5.7147    0.0000 C   0  0
  2 13  1  0
  6  7  1  0
  6 14  1  0
  3  4  1  0
 10 15  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105010013

> <Synonyms>
LMPR0105010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105010013

> <Canonical_Smiles>
CCC(C)CCC(CCC(C)CCCC(C)C)C(C)CCCC(C)C

> <MMDid>
26995

> <Molecular_Formula>
C25H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.4069

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    5.0000    8.0246    0.0000 C   0  0
    5.0000    8.8112    0.0000 C   0  0
    5.6812    9.2045    0.0000 C   0  0
    6.3623    8.8112    0.0000 C   0  0
    6.3623    8.0246    0.0000 C   0  0
    5.6812    7.6314    0.0000 C   0  0  1  0  0  0
    6.0745    6.9502    0.0000 C   0  0
    5.2879    6.9502    0.0000 C   0  0
    7.0435    7.6314    0.0000 C   0  0
    7.7247    8.0246    0.0000 C   0  0
    8.4059    7.6314    0.0000 C   0  0
    9.0870    8.0246    0.0000 C   0  0
    9.7682    7.6314    0.0000 C   0  0
   10.4494    8.0246    0.0000 C   0  0
   11.1305    7.6314    0.0000 C   0  0
    7.0435    9.2045    0.0000 C   0  0
    8.4059    6.8448    0.0000 C   0  0
   11.1305    6.7789    0.0000 C   0  0  1  0  0  0
   11.8688    6.3527    0.0000 O   0  0
   12.6070    6.7789    0.0000 C   0  0  2  0  0  0
   12.6070    7.6314    0.0000 C   0  0
   11.8688    8.0575    0.0000 C   0  0
   10.7399    6.3883    0.0000 O   0  0
   13.3280    6.3627    0.0000 C   0  0
   13.3280    5.3217    0.0000 C   0  0  3  0  0  0
   14.3180    5.0000    0.0000 O   0  0
   14.9299    5.8422    0.0000 C   0  0
   14.3180    6.6844    0.0000 C   0  0
   15.6515    5.8422    0.0000 O   0  0
   12.8062    5.0204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  6  8  1  6
  9  5  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  4 16  1  0
 11 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  2  0
 18 23  1  1
 20 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 27 29  2  0
 25 30  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105020001

> <Synonyms>
LMPR0105020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105020001

> <Canonical_Smiles>
C\C(=C/CCC1=CC[C@@H](O[C@H]1O)C2=CC(=O)OC2O)\CCC3=C(C)CCCC3(C)C

> <MMDid>
26996

> <Molecular_Formula>
C25H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.256275

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    9.2886   10.5040    0.0000 C   0  0
    9.2886    9.6787    0.0000 C   0  0
   10.0009    9.2701    0.0000 C   0  0
   10.7132    9.6787    0.0000 C   0  0
   10.7132   10.5040    0.0000 C   0  0
   10.0009   10.9208    0.0000 C   0  0
    8.5726   10.9146    0.0000 C   0  0
    8.5702   11.7399    0.0000 C   0  0
    7.8590   10.4998    0.0000 C   0  0
    8.5744    9.2649    0.0000 C   0  0
    7.8590    9.6766    0.0000 C   0  0
    7.1450    9.2629    0.0000 C   0  0
    6.4296    9.6745    0.0000 C   0  0
    5.7154    9.2608    0.0000 C   0  0
    5.0000    9.6724    0.0000 C   0  0
    5.7166    8.4355    0.0000 C   0  0
   11.4274    9.2649    0.0000 C   0  0
    8.1471    8.5589    0.0000 C   0  0
    9.0303    8.5769    0.0000 C   0  0
    8.3607    7.7617    0.0000 C   0  0
    7.7770    7.1781    0.0000 C   0  0
    7.9907    6.3809    0.0000 C   0  0
    7.4071    5.7972    0.0000 C   0  0
    7.6207    5.0000    0.0000 C   0  0
    8.7879    6.1672    0.0000 C   0  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 14 16  1  0
  7  8  1  0
  1  6  1  0
  7  9  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
 10 11  1  0
  4  5  1  0
 11 12  1  0
  4 17  1  0
 10 18  1  0
 10 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105020002

> <Synonyms>
LMPR0105020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105020002

> <Canonical_Smiles>
CCC(C)CCCC(C)(CCCC(C)C)C1C=C(C)CCC1C(C)C

> <MMDid>
26997

> <Molecular_Formula>
C25H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.3756

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    9.2886   10.5040    0.0000 C   0  0
    9.2886    9.6787    0.0000 C   0  0
   10.0009    9.2701    0.0000 C   0  0
   10.7132    9.6787    0.0000 C   0  0
   10.7132   10.5040    0.0000 C   0  0
   10.0009   10.9208    0.0000 C   0  0
    8.5726   10.9146    0.0000 C   0  0
    8.5702   11.7399    0.0000 C   0  0
    7.8590   10.4998    0.0000 C   0  0
    8.5744    9.2649    0.0000 C   0  0
    7.8590    9.6766    0.0000 C   0  0
    7.1449    9.2629    0.0000 C   0  0
    6.4296    9.6745    0.0000 C   0  0
    5.7154    9.2608    0.0000 C   0  0
    5.0000    9.6724    0.0000 C   0  0
    5.7166    8.4355    0.0000 C   0  0
   11.4274    9.2649    0.0000 C   0  0
    8.1470    8.5588    0.0000 C   0  0
    9.0303    8.5769    0.0000 C   0  0
    8.3607    7.7616    0.0000 C   0  0
    7.7770    7.1781    0.0000 C   0  0
    7.9907    6.3809    0.0000 C   0  0
    7.4071    5.7972    0.0000 C   0  0
    7.6207    5.0000    0.0000 C   0  0
    8.7879    6.1672    0.0000 C   0  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 14 16  1  0
  7  8  2  0
  1  6  1  0
  7  9  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
 10 11  1  0
  4  5  1  0
 11 12  1  0
  4 17  1  0
 10 18  1  0
 10 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105020003

> <Synonyms>
LMPR0105020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105020003

> <Canonical_Smiles>
CC(C)CCCC(C)(CCCC(C)C=C)C1C=C(C)CCC1C(=C)C

> <MMDid>
26998

> <Molecular_Formula>
C25H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.3443

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    9.2887   10.5040    0.0000 C   0  0
    9.2887    9.6787    0.0000 C   0  0
   10.0010    9.2701    0.0000 C   0  0
   10.7133    9.6787    0.0000 C   0  0
   10.7133   10.5040    0.0000 C   0  0
   10.0010   10.9208    0.0000 C   0  0
    8.5727   10.9146    0.0000 C   0  0
    8.5703   11.7399    0.0000 C   0  0
    7.8591   10.4998    0.0000 C   0  0
    8.5745    9.2649    0.0000 C   0  0
    7.8591    9.6766    0.0000 C   0  0
    7.1450    9.2629    0.0000 C   0  0
    6.4296    9.6745    0.0000 C   0  0
    5.7154    9.2608    0.0000 C   0  0
    5.0000    9.6724    0.0000 C   0  0
    5.7166    8.4355    0.0000 C   0  0
   11.4275    9.2649    0.0000 C   0  0
    8.1471    8.5589    0.0000 C   0  0
    9.0303    8.5769    0.0000 C   0  0
    8.3607    7.7617    0.0000 C   0  0
    7.7771    7.1780    0.0000 C   0  0
    7.9907    6.3808    0.0000 C   0  0
    7.4071    5.7972    0.0000 C   0  0
    7.6208    5.0000    0.0000 C   0  0
    8.7879    6.1672    0.0000 C   0  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 14 16  1  0
  7  8  1  0
  1  6  1  0
  7  9  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  1  0
  4 17  1  0
 10 18  1  0
 10 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0105020004

> <Synonyms>
LMPR0105020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0105020004

> <Canonical_Smiles>
CCC(C)CCCC(C)(CCCC(C)C)C1CC(C)CCC1C(C)C

> <MMDid>
26999

> <Molecular_Formula>
C25H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.39125

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    8.6288    7.0262    0.0000 C   0  0
    8.6243    8.6680    0.0000 C   0  0
    7.9275    8.2903    0.0000 C   0  0
    7.9207    7.4332    0.0000 C   0  0
    9.3426    8.2619    0.0000 C   0  0
    9.3397    7.4407    0.0000 C   0  0
   10.7613    7.4356    0.0000 C   0  0
   10.7641    8.2569    0.0000 C   0  0
   10.0548    8.6725    0.0000 C   0  0
   10.0576    9.4741    0.0000 C   0  0
   10.7532    9.8724    0.0000 C   0  0
   11.4460    9.4691    0.0000 C   0  0
   12.1414    9.8674    0.0000 C   0  0
   12.8342    9.4644    0.0000 C   0  0
   13.5296    9.8627    0.0000 C   0  0
   12.8314    8.6628    0.0000 C   0  0
    7.2143    7.0262    0.0000 C   0  0
    7.2143    6.2096    0.0000 C   0  0
    7.9207    5.8028    0.0000 C   0  0
    8.6288    6.2096    0.0000 C   0  0
    6.5124    7.4316    0.0000 C   0  0
    5.8105    7.0262    0.0000 C   0  0
    5.8105    6.2158    0.0000 C   0  0  1  0  0  0
    6.5124    5.8105    0.0000 C   0  0  1  0  0  0
    7.2143    7.8368    0.0000 C   0  0
    9.3556    9.8793    0.0000 C   0  0
    9.3307    6.6210    0.0000 C   0  0
    9.7449    6.7387    0.0000 C   0  0
    6.5124    5.0000    0.0000 C   0  0
    7.2143    5.4053    0.0000 C   0  0
    5.7295    5.6008    0.0000 O   0  0
  1  4  2  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  7  8  1  0
  8  9  1  0
  6  7  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  1  0
 10 26  1  0
  1 27  1  0
  6 28  1  0
 24 29  1  0
 24 30  1  0
 24 31  1  1
 23 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010001

> <Synonyms>
LMPR0106010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010001

> <Canonical_Smiles>
CC(=CCC\C(=C/CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CC[C@@H]1OC1(C)C)\C)\C)C

> <MMDid>
27000

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    5.7978    0.0000 C   0  0
    5.7143    6.2114    0.0000 C   0  0
    6.4287    5.8021    0.0000 C   0  0
    7.1430    6.2157    0.0000 C   0  0
    7.8574    5.8062    0.0000 C   0  0
    8.5718    6.2198    0.0000 C   0  0
    9.2861    5.8104    0.0000 C   0  0
   10.0005    6.2240    0.0000 C   0  0
   10.7148    5.8146    0.0000 C   0  0
   11.4292    6.2282    0.0000 C   0  0
   12.1435    5.8187    0.0000 C   0  0
   12.8579    6.2323    0.0000 C   0  0
   13.5722    5.8229    0.0000 C   0  0
   14.2866    6.2365    0.0000 C   0  0
   15.0009    5.8271    0.0000 C   0  0
   15.7153    6.2407    0.0000 C   0  0
   16.4297    5.8312    0.0000 C   0  0
   17.1440    6.2448    0.0000 C   0  0
   17.8584    5.8355    0.0000 C   0  0
   18.5727    6.2490    0.0000 C   0  0
   19.2871    5.8397    0.0000 C   0  0
   20.0014    6.2532    0.0000 C   0  0
   20.7158    5.8438    0.0000 C   0  0
   21.4301    6.2573    0.0000 C   0  0
    5.7125    7.0386    0.0000 C   0  0
    8.5700    7.0469    0.0000 C   0  0
   11.4274    7.0554    0.0000 C   0  0
   15.0027    5.0000    0.0000 C   0  0
   17.8602    5.0083    0.0000 C   0  0
   20.7176    5.0166    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
  2 25  1  0
 12 13  1  0
  6 26  1  0
  6  7  2  0
 10 27  1  0
 13 14  1  0
 15 28  1  0
  3  4  1  0
 19 29  1  0
 14 15  2  0
 23 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010004

> <Synonyms>
LMPR0106010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010004

> <Canonical_Smiles>
CC(C)CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCCC(C)C)\C)\C

> <MMDid>
27001

> <Molecular_Formula>
C30H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.42255

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    8.2829    0.0000 C   0  0
    5.7133    8.6959    0.0000 C   0  0
    6.4266    8.2870    0.0000 C   0  0
    7.1398    8.7000    0.0000 C   0  0
    7.8532    8.2912    0.0000 C   0  0
    8.5664    8.7042    0.0000 C   0  0
    9.2797    8.2954    0.0000 C   0  0
    9.9929    8.7084    0.0000 C   0  0
   10.7063    8.2995    0.0000 C   0  0
   11.4195    8.7125    0.0000 C   0  0
   12.1353    8.3004    0.0000 C   0  0
    5.7115    9.5218    0.0000 C   0  0
    8.5646    9.5301    0.0000 C   0  0
   11.4186    9.5384    0.0000 C   0  0
   12.1333    9.9522    0.0000 C   0  0
   12.8491    9.5401    0.0000 C   0  0
   13.5639    9.9539    0.0000 C   0  0
   14.2796    9.5419    0.0000 C   0  0
   13.5629   10.7799    0.0000 C   0  0
   14.9944    9.9556    0.0000 C   0  0
   15.7101    9.5436    0.0000 C   0  0
   16.4248    9.9573    0.0000 C   0  0
   17.1406    9.5453    0.0000 C   0  0
   16.4239   10.7832    0.0000 C   0  0
    9.2815    7.4695    0.0000 C   0  0
    9.9977    7.0581    0.0000 C   0  0
    9.9929    6.2348    0.0000 C   0  0
    9.2754    5.8259    0.0000 C   0  0
    9.2707    5.0000    0.0000 C   0  0
   10.7058    5.8178    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 17 19  1  0
  9 10  2  0
 18 20  1  0
  2  3  2  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  2 12  1  0
 22 24  1  0
  1  2  1  0
  7 25  2  0
  6 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 10 14  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 14 15  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010005

> <Synonyms>
LMPR0106010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010005

> <Canonical_Smiles>
CC(C\C=C(/C\C=C(\C)/CC\C=C(/C)\CCC=C(C)C)\C(C)CCC=C(C)C)C=C

> <MMDid>
27002

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    8.2828    0.0000 C   0  0
    5.7133    8.6958    0.0000 C   0  0
    6.4266    8.2870    0.0000 C   0  0
    7.1398    8.6999    0.0000 C   0  0
    7.8531    8.2911    0.0000 C   0  0
    8.5664    8.7041    0.0000 C   0  0
    9.2797    8.2954    0.0000 C   0  0
    9.9929    8.7083    0.0000 C   0  0
   10.7062    8.2994    0.0000 C   0  0
   11.4195    8.7124    0.0000 C   0  0
   12.1353    8.3004    0.0000 C   0  0
    5.7115    9.5217    0.0000 C   0  0
    8.5646    9.5300    0.0000 C   0  0
    9.2815    7.4695    0.0000 C   0  0
    9.9976    7.0580    0.0000 C   0  0
    9.9929    6.2347    0.0000 C   0  0
    9.2754    5.8259    0.0000 C   0  0
    9.2707    5.0000    0.0000 C   0  0
   10.7058    5.8178    0.0000 C   0  0
   11.4185    9.5383    0.0000 C   0  0
   12.8501    8.7141    0.0000 C   0  0
   13.5657    8.3020    0.0000 C   0  0
   14.2805    8.7159    0.0000 C   0  0
   14.9963    8.3038    0.0000 C   0  0
   15.7111    8.7176    0.0000 C   0  0
   16.4267    8.3055    0.0000 C   0  0
   14.2795    9.5418    0.0000 C   0  0
   17.1415    8.7193    0.0000 C   0  0
   17.8573    8.3072    0.0000 C   0  0
   17.1405    9.5452    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  4  5  1  0
 16 19  1  0
  9 10  2  0
 10 20  1  0
  2  3  2  0
 11 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
  2 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  6 13  1  0
 25 26  1  0
  6  7  1  0
 23 27  1  0
  7 14  2  0
 26 28  2  0
  3  4  1  0
 28 29  1  0
 14 15  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010006

> <Synonyms>
LMPR0106010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010006

> <Canonical_Smiles>
CC(C\C=C(/C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C(C)CCC=C(C)C)C=C

> <MMDid>
27003

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    8.2829    0.0000 C   0  0
    5.7133    8.6959    0.0000 C   0  0
    6.4265    8.2870    0.0000 C   0  0
    7.1398    8.6999    0.0000 C   0  0
    7.8531    8.2912    0.0000 C   0  0
    8.5664    8.7041    0.0000 C   0  0
    9.2797    8.2954    0.0000 C   0  0
    9.9929    8.7083    0.0000 C   0  0
   10.7062    8.2995    0.0000 C   0  0
   11.4194    8.7124    0.0000 C   0  0
   12.1353    8.3004    0.0000 C   0  0
    5.7115    9.5217    0.0000 C   0  0
    8.5646    9.5300    0.0000 C   0  0
    9.2815    7.4695    0.0000 C   0  0
    9.9976    7.0581    0.0000 C   0  0
    9.9929    6.2348    0.0000 C   0  0
    9.2753    5.8259    0.0000 C   0  0
    9.2706    5.0000    0.0000 C   0  0
   10.7058    5.8178    0.0000 C   0  0
   11.4185    9.5383    0.0000 C   0  0
   12.8500    8.7142    0.0000 C   0  0
   13.5657    8.3021    0.0000 C   0  0
   14.2805    8.7160    0.0000 C   0  0
   14.9963    8.3038    0.0000 C   0  0
   15.7111    8.7177    0.0000 C   0  0
   16.4267    8.3055    0.0000 C   0  0
   14.2795    9.5419    0.0000 C   0  0
   17.1415    8.7194    0.0000 C   0  0
   17.8573    8.3072    0.0000 C   0  0
   17.1405    9.5453    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  4  5  1  0
 16 19  1  0
  9 10  2  0
 10 20  1  0
  2  3  1  0
 11 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
  2 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  6 13  1  0
 25 26  1  0
  6  7  1  0
 23 27  1  0
  7 14  2  0
 26 28  2  0
  3  4  1  0
 28 29  1  0
 14 15  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010007

> <Synonyms>
LMPR0106010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010007

> <Canonical_Smiles>
CC(C)CCCC(C)\C(=C\CC(C)C=C)\C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27004

> <Molecular_Formula>
C30H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.4069

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    8.2828    0.0000 C   0  0
    5.7133    8.6958    0.0000 C   0  0
    6.4266    8.2869    0.0000 C   0  0
    7.1399    8.6999    0.0000 C   0  0
    7.8531    8.2911    0.0000 C   0  0
    8.5664    8.7041    0.0000 C   0  0
    9.2797    8.2953    0.0000 C   0  0
    9.9930    8.7083    0.0000 C   0  0
   10.7063    8.2995    0.0000 C   0  0
   11.4195    8.7124    0.0000 C   0  0
    5.7115    9.5217    0.0000 C   0  0
    8.5646    9.5300    0.0000 C   0  0
   11.4178    9.5383    0.0000 C   0  0
    9.2815    7.4694    0.0000 C   0  0
    9.9977    7.0580    0.0000 C   0  0
    9.9930    6.2347    0.0000 C   0  0
    9.2755    5.8259    0.0000 C   0  0
    9.2713    5.0000    0.0000 C   0  0
   10.7059    5.8177    0.0000 C   0  0
   12.1320    9.9529    0.0000 C   0  0
   12.8482    9.5415    0.0000 C   0  0
   13.5626    9.9560    0.0000 C   0  0
   14.2787    9.5446    0.0000 C   0  0
   14.9931    9.9592    0.0000 C   0  0
   15.7093    9.5477    0.0000 C   0  0
   16.4236    9.9623    0.0000 C   0  0
   17.1398    9.5509    0.0000 C   0  0
   13.5607   10.7819    0.0000 C   0  0
   16.4218   10.7882    0.0000 C   0  0
   12.1354    8.3007    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  4  5  1  0
 16 19  1  0
  9 10  2  0
 13 20  1  0
  2  3  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  6 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
 10 13  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
  7 14  2  0
 22 28  1  0
  3  4  1  0
 26 29  1  0
 14 15  1  0
 10 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010008

> <Synonyms>
LMPR0106010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010008

> <Canonical_Smiles>
CC(C)CCCC(C)\C(=C\CC(C)C=C)\C\C=C(\C)/CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27005

> <Molecular_Formula>
C30H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.4069

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000   12.4075    0.0000 C   0  0
    5.7145   12.8211    0.0000 C   0  0
    6.4289   12.4117    0.0000 C   0  0
    7.1433   12.8254    0.0000 C   0  0
    7.8577   12.4159    0.0000 C   0  0
    8.5722   12.8295    0.0000 C   0  0
    9.2866   12.4201    0.0000 C   0  0
   10.0010   12.8337    0.0000 C   0  0
   10.7155   12.4243    0.0000 C   0  0
   11.4299   12.8379    0.0000 C   0  0
   12.1444   12.4284    0.0000 C   0  0
   12.8588   12.8420    0.0000 C   0  0
    5.7102   13.6484    0.0000 C   0  0
    8.5680   13.6567    0.0000 C   0  0
   11.4257   13.6652    0.0000 C   0  0
    9.2866   11.5971    0.0000 C   0  0
   10.0010   11.1834    0.0000 C   0  0
   10.0010   10.3603    0.0000 C   0  0
   10.7155    9.9467    0.0000 C   0  0
   10.7155    9.1236    0.0000 C   0  0
   11.4299    8.7100    0.0000 C   0  0
   11.4299    7.8870    0.0000 C   0  0
   12.1444    7.4734    0.0000 C   0  0
   12.1444    6.6502    0.0000 C   0  0
   12.8588    6.2367    0.0000 C   0  0
   12.8588    5.4136    0.0000 C   0  0
   13.5732    5.0000    0.0000 C   0  0
    9.2824    9.9509    0.0000 C   0  0
   10.7113    7.4775    0.0000 C   0  0
   12.1401    5.0042    0.0000 C   0  0
  7  8  1  0
  7 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
  2 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
  6 14  1  0
 18 28  1  0
  3  4  1  0
 22 29  1  0
 10 15  1  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106010009

> <Synonyms>
LMPR0106010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106010009

> <Canonical_Smiles>
CCC(C)CCC(CCC(C)CCCC(C)CCCC(C)C)C(C)CCCC(C)C

> <MMDid>
27006

> <Molecular_Formula>
C30H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.48515

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    5.7159    8.9941    0.0000 C   0  0
    6.4294    9.4072    0.0000 C   0  0
    7.1428    8.9982    0.0000 C   0  0
    7.8563    9.4113    0.0000 C   0  0
    8.5698    9.0024    0.0000 C   0  0
    9.2833    9.4155    0.0000 C   0  0
    9.9968    9.0066    0.0000 C   0  0
   10.7102    9.4197    0.0000 C   0  0
   11.4237    9.0107    0.0000 C   0  0
   12.1372    9.4238    0.0000 C   0  0
    5.0000    9.4063    0.0000 C   0  0
    5.7169    8.1679    0.0000 C   0  0
    8.5716    8.1763    0.0000 C   0  0
   11.0065    8.2973    0.0000 C   0  0
   11.8326    8.2973    0.0000 C   0  0
   12.8531    9.0116    0.0000 C   0  0
   12.1362   10.2499    0.0000 C   0  0
   12.8511   10.6639    0.0000 C   0  0
   11.4203   10.6622    0.0000 C   0  0
   13.5671   10.2516    0.0000 C   0  0
   13.5641    9.4322    0.0000 C   0  0
   14.2810    9.0215    0.0000 C   0  0
   11.4193   11.4883    0.0000 C   0  0
   10.7053   10.2482    0.0000 C   0  0
   11.0023    7.4711    0.0000 C   0  0
   10.2848    7.0616    0.0000 C   0  0
   10.2806    6.2356    0.0000 C   0  0
    9.5630    5.8262    0.0000 C   0  0
   10.9940    5.8189    0.0000 C   0  0
    9.5589    5.0000    0.0000 C   0  0
  9 15  1  0
 10 16  1  0
  7  8  1  0
 10 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  1  2  2  0
 18 20  1  0
 20 21  1  0
  9 10  1  0
 16 21  2  0
  4  5  1  0
 21 22  1  0
  1 11  1  0
 19 23  2  0
 19 24  1  0
  1 12  1  0
 14 25  1  0
  5  6  2  0
 25 26  1  0
  5 13  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  9 14  1  0
 27 29  1  0
  6  7  1  0
 28 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106020001

> <Synonyms>
LMPR0106020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106020001

> <Canonical_Smiles>
CC(CCCC(C)(CC\C=C(/C)\CCC=C(C)C)C1C=C(C)CCC1C(=C)C)C=C

> <MMDid>
27007

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    5.7159    8.9940    0.0000 C   0  0
    6.4293    9.4072    0.0000 C   0  0
    7.1428    8.9982    0.0000 C   0  0
    7.8563    9.4112    0.0000 C   0  0
    8.5698    9.0024    0.0000 C   0  0
    9.2833    9.4155    0.0000 C   0  0
    9.9967    9.0066    0.0000 C   0  0
   10.7102    9.4196    0.0000 C   0  0
   11.4237    9.0107    0.0000 C   0  0
   12.1371    9.4238    0.0000 C   0  0
    5.0000    9.4062    0.0000 C   0  0
    5.7169    8.1679    0.0000 C   0  0
    8.5716    8.1762    0.0000 C   0  0
   11.0065    8.2972    0.0000 C   0  0
   11.8326    8.2972    0.0000 C   0  0
   12.8531    9.0116    0.0000 C   0  0
   12.1362   10.2499    0.0000 C   0  0
   12.8511   10.6639    0.0000 C   0  0
   11.4203   10.6622    0.0000 C   0  0
   13.5671   10.2516    0.0000 C   0  0
   13.5641    9.4321    0.0000 C   0  0
   14.2810    9.0215    0.0000 C   0  0
   11.4193   11.4883    0.0000 C   0  0
   10.7053   10.2482    0.0000 C   0  0
   11.0023    7.4711    0.0000 C   0  0
   10.2848    7.0616    0.0000 C   0  0
   10.2806    6.2356    0.0000 C   0  0
    9.5630    5.8261    0.0000 C   0  0
   10.9940    5.8190    0.0000 C   0  0
    9.5630    5.0000    0.0000 C   0  0
  9 15  1  0
 10 16  1  0
  7  8  1  0
 10 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  1  2  1  0
 18 20  1  0
 20 21  1  0
  9 10  1  0
 16 21  2  0
  4  5  1  0
 21 22  1  0
  1 11  1  0
 19 23  2  0
 19 24  1  0
  1 12  1  0
 14 25  1  0
  5  6  2  0
 25 26  1  0
  5 13  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  9 14  1  0
 27 29  1  0
  6  7  1  0
 28 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106020002

> <Synonyms>
LMPR0106020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106020002

> <Canonical_Smiles>
CC(C)CCC\C(=C\CCC(C)(CCCC(C)C=C)C1C=C(C)CCC1C(=C)C)\C

> <MMDid>
27008

> <Molecular_Formula>
C30H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.4069

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    5.7159    8.9940    0.0000 C   0  0
    6.4293    9.4071    0.0000 C   0  0
    7.1428    8.9981    0.0000 C   0  0
    7.8563    9.4112    0.0000 C   0  0
    8.5698    9.0024    0.0000 C   0  0
    9.2833    9.4154    0.0000 C   0  0
    9.9967    9.0066    0.0000 C   0  0
   10.7102    9.4196    0.0000 C   0  0
   11.4237    9.0106    0.0000 C   0  0
   12.1371    9.4237    0.0000 C   0  0
    5.0000    9.4062    0.0000 C   0  0
    5.7169    8.1679    0.0000 C   0  0
    8.5715    8.1762    0.0000 C   0  0
   11.0065    8.2972    0.0000 C   0  0
   11.8326    8.2972    0.0000 C   0  0
   12.8531    9.0116    0.0000 C   0  0
   12.1362   10.2498    0.0000 C   0  0
   12.8511   10.6638    0.0000 C   0  0
   11.4203   10.6621    0.0000 C   0  0
   13.5671   10.2516    0.0000 C   0  0
   13.5641    9.4321    0.0000 C   0  0
   14.2810    9.0215    0.0000 C   0  0
   11.4192   11.4882    0.0000 C   0  0
   10.7053   10.2482    0.0000 C   0  0
   11.0023    7.4710    0.0000 C   0  0
   10.2848    7.0616    0.0000 C   0  0
   10.2806    6.2356    0.0000 C   0  0
    9.5630    5.8261    0.0000 C   0  0
   10.9940    5.8189    0.0000 C   0  0
    9.5630    5.0000    0.0000 C   0  0
  9 15  1  0
 10 16  1  0
  7  8  1  0
 10 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  1  2  1  0
 18 20  1  0
 20 21  1  0
  9 10  1  0
 16 21  1  0
  4  5  1  0
 21 22  1  0
  1 11  1  0
 19 23  1  0
 19 24  1  0
  1 12  1  0
 14 25  1  0
  5  6  1  0
 25 26  1  0
  5 13  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  9 14  1  0
 27 29  1  0
  6  7  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106020003

> <Synonyms>
LMPR0106020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106020003

> <Canonical_Smiles>
CCC(C)CCCC(C)(CCCC(C)CCCC(C)C)C1CC(C)CCC1C(C)C

> <MMDid>
27009

> <Molecular_Formula>
C30H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.4695

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    5.8020    0.0000 C   0  0
    5.7142    6.2155    0.0000 C   0  0
    6.4285    5.8062    0.0000 C   0  0
    7.1427    6.2197    0.0000 C   0  0
    7.8570    5.8103    0.0000 C   0  0
    8.5712    6.2238    0.0000 C   0  0
    9.2854    5.8145    0.0000 C   0  0
    9.9997    6.2280    0.0000 C   0  0
   10.7139    5.8187    0.0000 C   0  0
   11.4282    6.2322    0.0000 C   0  0
   12.1424    5.8228    0.0000 C   0  0
   12.8567    6.2363    0.0000 C   0  0
   13.5709    5.8270    0.0000 C   0  0
   14.2852    6.2405    0.0000 C   0  0
   14.9994    5.8312    0.0000 C   0  0
   15.7137    6.2447    0.0000 C   0  0
   16.4279    5.8353    0.0000 C   0  0
   17.1421    6.2489    0.0000 C   0  0
   17.8564    5.8396    0.0000 C   0  0
   18.5706    6.2531    0.0000 C   0  0
   19.2849    5.8437    0.0000 C   0  0
   19.9991    6.2573    0.0000 C   0  0
   19.2806    5.0167    0.0000 C   0  0
   16.4297    5.0083    0.0000 C   0  0
   13.5727    5.0000    0.0000 C   0  0
    8.5694    7.0508    0.0000 C   0  0
    5.7124    7.0425    0.0000 C   0  0
   11.4264    7.0592    0.0000 C   0  0
   11.4240    5.4052    0.0000 C   0  0
   12.1382    7.4768    0.0000 C   0  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 21 23  1  0
 11 12  1  0
 17 24  1  0
  1  2  1  0
 13 25  1  0
 12 13  1  0
  6 26  1  0
  6  7  1  0
  2 27  1  0
 13 14  1  0
 10 28  1  0
  3  4  1  0
 10 29  1  0
 14 15  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106030001

> <Synonyms>
LMPR0106030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106030001

> <Canonical_Smiles>
CCC(C)(CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C

> <MMDid>
27010

> <Molecular_Formula>
C30H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.48515

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    5.7178    7.1618    0.0000 C   0  0
    5.7137    6.3355    0.0000 C   0  0
    6.4232    5.9210    0.0000 C   0  0
    7.1416    6.3282    0.0000 C   0  0
    7.1457    7.1546    0.0000 C   0  0
    6.4316    7.5737    0.0000 C   0  0
    5.0000    7.5750    0.0000 C   0  0
    5.7137    7.9881    0.0000 C   0  0
    7.1451    7.9924    0.0000 C   0  0
    7.8504    5.9140    0.0000 C   0  0
    8.5683    6.3187    0.0000 C   0  0
    9.2778    5.9014    0.0000 C   0  0
    9.9956    6.3062    0.0000 C   0  0
   10.7051    5.8889    0.0000 C   0  0
   11.4230    6.2937    0.0000 C   0  0
   12.1324    5.8764    0.0000 C   0  0
   12.8503    6.2812    0.0000 C   0  0
   13.5598    5.8639    0.0000 C   0  0
   14.2776    6.2687    0.0000 C   0  0
   14.9871    5.8514    0.0000 C   0  0
   15.7050    6.2562    0.0000 C   0  0
   16.4144    5.8388    0.0000 C   0  0
   17.1323    6.2436    0.0000 C   0  0
   17.8418    5.8263    0.0000 C   0  0
   18.5596    6.2311    0.0000 C   0  0
    7.8463    5.0876    0.0000 C   0  0
    9.9915    5.4799    0.0000 C   0  0
    9.9915    7.1325    0.0000 C   0  0
   10.7051    7.5499    0.0000 C   0  0
   12.1282    5.0501    0.0000 C   0  0
   14.2734    7.0950    0.0000 C   0  0
   14.9829    5.0250    0.0000 C   0  0
   17.8375    5.0000    0.0000 C   0  0
   17.1281    7.0700    0.0000 C   0  0
 16 17  1  0
  1  6  1  0
 17 18  1  0
  6  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  1  0
  4 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  4  5  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 13 27  1  0
 13 28  1  0
 13 14  1  0
 28 29  2  0
  1  7  1  0
 16 30  1  0
 14 15  2  0
 19 31  1  0
  1  2  1  0
 20 32  2  0
 15 16  1  0
 24 33  2  0
  6  8  1  0
 23 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106030002

> <Synonyms>
LMPR0106030002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106030002

> <Canonical_Smiles>
CC(CCC(C)C(=C)CCC(C)C(=C)C)\C=C\C(C)(CCC(C)C1=CC(C)(C)C(C)CC1)C=C

> <MMDid>
27011

> <Molecular_Formula>
C34H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.45385

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    5.7180    7.1624    0.0000 C   0  0
    5.7139    6.3359    0.0000 C   0  0
    6.4236    5.9213    0.0000 C   0  0
    7.1422    6.3287    0.0000 C   0  0
    7.1463    7.1552    0.0000 C   0  0
    6.4320    7.5744    0.0000 C   0  0
    5.0000    7.5757    0.0000 C   0  0
    5.8491    8.1574    0.0000 C   0  0
    7.0150    8.1574    0.0000 C   0  0
    7.8512    5.9143    0.0000 C   0  0
    8.5693    6.3191    0.0000 C   0  0
    9.2790    5.9017    0.0000 C   0  0
    9.9970    6.3066    0.0000 C   0  0
   10.7067    5.8892    0.0000 C   0  0
   11.4248    6.2941    0.0000 C   0  0
   12.1345    5.8767    0.0000 C   0  0
   12.8526    6.2816    0.0000 C   0  0
   13.5622    5.8642    0.0000 C   0  0
   14.2803    6.2690    0.0000 C   0  0
   14.9899    5.8516    0.0000 C   0  0
   15.7080    6.2565    0.0000 C   0  0
   16.4176    5.8391    0.0000 C   0  0
   17.1357    6.2440    0.0000 C   0  0
   17.8454    5.8266    0.0000 C   0  0
   18.5635    6.2315    0.0000 C   0  0
    7.8471    5.0877    0.0000 C   0  0
    9.9929    5.4800    0.0000 C   0  0
    9.9929    7.1332    0.0000 C   0  0
   10.7067    7.5507    0.0000 C   0  0
   12.1302    5.0501    0.0000 C   0  0
   14.2761    7.0956    0.0000 C   0  0
   14.9857    5.0251    0.0000 C   0  0
   17.8412    5.0000    0.0000 C   0  0
   17.1315    7.0706    0.0000 C   0  0
 16 17  1  0
  1  6  1  0
 17 18  1  0
  6  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  1  0
  4 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 13 27  1  0
 13 28  1  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 16 30  1  0
 14 15  1  0
 19 31  1  0
  1  2  1  0
 20 32  1  0
 15 16  1  0
 24 33  1  0
  6  8  1  0
 23 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR0106030003

> <Synonyms>
LMPR0106030003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR0106030003

> <Canonical_Smiles>
CCC(C)(CCC(C)CCC(C)C(C)CCC(C)C(C)C)CCC(C)C1CCC(C)C(C)(C)C1

> <MMDid>
27012

> <Molecular_Formula>
C34H68

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.5321

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
   17.7674    7.4532    0.0000 C   0  0
   17.7674    6.6336    0.0000 C   0  0
    7.8293    6.6336    0.0000 C   0  0
    7.8293    7.4532    0.0000 C   0  0
   17.0582    7.8612    0.0000 C   0  0
   16.3490    7.4532    0.0000 C   0  0
   15.6417    7.8612    0.0000 C   0  0
   14.9026    7.4532    0.0000 C   0  0
   14.2214    7.8612    0.0000 C   0  0
   13.5122    7.4532    0.0000 C   0  0
   12.8030    7.8612    0.0000 C   0  0
   12.0938    7.4532    0.0000 C   0  0
   11.3566    7.8612    0.0000 C   0  0
   10.6736    7.4532    0.0000 C   0  0
    9.9663    7.8612    0.0000 C   0  0
    9.2571    7.4532    0.0000 C   0  0
    8.5479    7.8612    0.0000 C   0  0
    7.1276    7.8612    0.0000 O   0  0
    7.1201    6.2257    0.0000 C   0  0  2  0  0  0
    6.4090    6.6261    0.0000 C   0  0
    5.7092    6.2257    0.0000 C   0  0
    5.7092    5.4098    0.0000 C   0  0  1  0  0  0
    6.4090    5.0075    0.0000 C   0  0
   14.9026    6.6373    0.0000 C   0  0
   11.3566    8.6789    0.0000 C   0  0
    8.5479    8.6807    0.0000 C   0  0
    7.1201    5.4098    0.0000 C   0  0  2  0  0  0
    7.1182    7.0340    0.0000 C   0  0
    5.6979    7.0340    0.0000 C   0  0
    7.8293    5.0000    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    8.0126    5.7242    0.0000 O   0  0
   18.4766    7.8612    0.0000 C   0  0
   19.1877    8.2709    0.0000 C   0  0
   19.8969    8.6807    0.0000 C   0  0
   20.6061    8.2709    0.0000 C   0  0
   21.3153    8.6807    0.0000 C   0  0
   21.3153    9.4966    0.0000 C   0  0  1  0  0  0
   20.6061    9.9045    0.0000 C   0  0
   19.8969    9.4966    0.0000 C   0  0
   19.8969    7.8612    0.0000 C   0  0
   21.3153    7.8612    0.0000 C   0  0
   22.0245    9.9064    0.0000 O   0  0
   19.1877    9.9064    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  5  1  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
  4 18  2  0
 19  3  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  1  0
 13 25  1  0
 17 26  1  0
 23 27  1  0
 19 27  1  0
 20 28  1  0
 20 29  1  0
 27 30  1  1
 22 31  1  1
 19 32  1  6
 27 32  1  6
 33  1  1  0
 33 34  3  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  2  0
 36 41  1  0
 36 42  1  0
 38 43  1  1
 40 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070006

> <Synonyms>
LMPR01070006

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070006

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C#CC3=C(C)C[C@@H](O)CC3(C)C

> <MMDid>
27013

> <Molecular_Formula>
C40H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.40221

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
   19.1734    7.4833    0.0000 C   0  0
   18.4668    7.0775    0.0000 C   0  0
   17.7004    6.5808    0.0000 C   0  0
   16.9909    6.1750    0.0000 C   0  0
   16.2871    6.5837    0.0000 C   0  0
   15.5775    6.1778    0.0000 C   0  0
   14.8737    6.5893    0.0000 C   0  0
   14.1642    6.1835    0.0000 C   0  0
   13.4603    6.5950    0.0000 C   0  0
   12.7508    6.1892    0.0000 C   0  0
   12.0470    6.6007    0.0000 C   0  0
   11.3375    6.1948    0.0000 C   0  0
   10.6336    6.6064    0.0000 C   0  0
    9.9241    6.2005    0.0000 C   0  0
    9.2202    6.6121    0.0000 C   0  0
    8.5108    6.2062    0.0000 C   0  0
    7.8069    6.6149    0.0000 C   0  0
    7.0974    6.2090    0.0000 C   0  0  2  0  0  0
   16.9881    5.3576    0.0000 C   0  0
   12.0499    7.4180    0.0000 C   0  0
    9.2231    7.4294    0.0000 C   0  0
   19.8744    7.0775    0.0000 C   0  0
   20.5754    7.4777    0.0000 C   0  0
   20.5783    8.2865    0.0000 C   0  0  1  0  0  0
   19.8801    8.6952    0.0000 C   0  0
   19.1763    8.2922    0.0000 C   0  0  2  0  0  0
    6.3992    6.6149    0.0000 C   0  0
    5.7039    6.2147    0.0000 C   0  0
    5.6981    5.4116    0.0000 C   0  0  1  0  0  0
    6.3935    5.0085    0.0000 C   0  0
    7.0945    5.4059    0.0000 C   0  0  2  0  0  0
   20.5697    6.6716    0.0000 C   0  0
    5.7039    7.0207    0.0000 C   0  0
   19.1734    6.6774    0.0000 C   0  0
    7.1002    7.0151    0.0000 C   0  0
   21.2793    8.6867    0.0000 O   0  0
   21.9808    8.2817    0.0000 C   0  0
   21.9808    7.4717    0.0000 O   0  0
   22.6823    8.6867    0.0000 C   0  0
    5.0000    5.0113    0.0000 O   0  0
   10.6365    7.4124    0.0000 O   0  0
    8.5278    7.8353    0.0000 O   0  0
    7.7927    5.0000    0.0000 C   0  0
    7.7955    5.8060    0.0000 O   0  0
   19.1393    9.0954    0.0000 C   0  0
   18.4525    8.6442    0.0000 O   0  0
  1  2  2  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 19  1  0
 11 20  1  0
 15 21  1  0
 22  1  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  1  1  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 31  1  0
 22 32  1  0
 27 33  1  0
 22 34  1  0
 27 35  1  0
  2  3  2  0
 13 41  1  0
 21 41  1  0
 21 42  2  0
 24 36  1  1
  3  4  1  0
 18 17  1  1
 31 43  1  1
 29 40  1  1
 31 44  1  0
 18 44  1  0
  6  7  2  0
 26 45  1  1
 26 46  1  6
 36 37  1  0
 37 38  2  0
 37 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070007

> <Synonyms>
LMPR01070007

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070007

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(=C\C=C\C=C\C=C(/C)\C=C\2/OC(=O)C(=C2)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)\C)[C@](C)(O)C1

> <MMDid>
27014

> <Molecular_Formula>
C39H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.355655

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
   19.1412    7.6023    0.0000 C   0  0
   18.4345    7.1909    0.0000 C   0  0
   17.6740    6.6914    0.0000 C   0  0
   16.9673    6.2828    0.0000 C   0  0
   15.5711    6.2714    0.0000 C   0  0
   14.8645    6.6801    0.0000 C   0  0
   14.1578    6.2685    0.0000 C   0  0
   13.4512    6.6772    0.0000 C   0  0
   12.7446    6.2657    0.0000 C   0  0
   12.0379    6.6744    0.0000 C   0  0
   11.3313    6.2657    0.0000 C   0  0
   10.6246    6.6716    0.0000 C   0  0
    9.9181    6.2629    0.0000 C   0  0
    9.2114    6.6687    0.0000 C   0  0
    8.5047    6.2600    0.0000 C   0  0
    7.7982    6.6687    0.0000 C   0  0
    7.0915    6.2572    0.0000 C   0  0  2  0  0  0
   16.9673    5.4655    0.0000 C   0  0
   12.0351    7.4917    0.0000 C   0  0
    9.2086    7.4860    0.0000 C   0  0
   19.8422    7.1994    0.0000 C   0  0
   20.5431    7.6052    0.0000 C   0  0
   20.5431    8.4140    0.0000 C   0  0  1  0  0  0
   19.8422    8.8169    0.0000 C   0  0
   19.1412    8.4112    0.0000 C   0  0
    6.3905    6.6602    0.0000 C   0  0
    5.6953    6.2544    0.0000 C   0  0
    5.6953    5.4512    0.0000 C   0  0  1  0  0  0
    6.3933    5.0539    0.0000 C   0  0
    7.0915    5.4541    0.0000 C   0  0  1  0  0  0
   18.4431    8.8113    0.0000 C   0  0
   20.5431    6.7992    0.0000 C   0  0
    5.6896    7.0604    0.0000 C   0  0
   19.1468    6.7964    0.0000 C   0  0
    7.0858    7.0632    0.0000 C   0  0
    5.0000    5.0483    0.0000 O   0  0
    7.7896    5.8599    0.0000 O   0  0
   10.6218    7.4775    0.0000 O   0  0
    8.5104    7.8890    0.0000 O   0  0
    7.7584    5.0000    0.0000 C   0  0
   21.1958    8.8851    0.0000 O   0  0
   21.9337    8.5538    0.0000 C   0  0
   22.0157    7.7491    0.0000 O   0  0
   22.5894    9.0271    0.0000 C   0  0
   16.2607    6.6886    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  1
  4 18  1  0
 10 19  1  0
 14 20  1  0
 21  1  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  1  2  0
 26 17  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 17 30  1  0
 25 31  1  0
 21 32  1  0
 26 33  1  0
 21 34  1  0
 26 35  1  0
  2  3  3  0
 12 38  1  0
 20 38  1  0
 20 39  2  0
 28 36  1  1
 30 40  1  1
 23 41  1  1
 17 37  1  0
 30 37  1  0
  5 45  1  0
 45  4  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070008

> <Synonyms>
LMPR01070008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070008

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC(=C(C#C\C(=C\C=C\C=C\C=C(/C)\C=C\2/OC(=O)C(=C2)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)\C)C(C)(C)C1)C

> <MMDid>
27015

> <Molecular_Formula>
C39H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.34509

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
   19.2607    5.8246    0.0000 C   0  0
   19.2607    5.0000    0.0000 C   0  0
    9.2471    5.8246    0.0000 C   0  0
   18.5468    6.2369    0.0000 C   0  0
   17.8329    5.8246    0.0000 C   0  0
   17.1171    6.2369    0.0000 C   0  0
   16.3746    5.8246    0.0000 C   0  0
   15.6875    6.2369    0.0000 C   0  0
   14.9735    5.8246    0.0000 C   0  0
   14.2597    6.2369    0.0000 C   0  0
   13.5438    5.8246    0.0000 C   0  0
   12.7994    6.2369    0.0000 C   0  0
   12.1141    5.8246    0.0000 C   0  0
   11.4002    6.2369    0.0000 C   0  0
   10.6863    5.8246    0.0000 C   0  0
    9.9705    6.2369    0.0000 C   0  0
   16.3746    5.0038    0.0000 C   0  0
   12.7994    7.0596    0.0000 C   0  0
    9.9705    7.0615    0.0000 C   0  0
   19.9765    6.2369    0.0000 C   0  0
   20.6905    6.6492    0.0000 C   0  0
   21.4062    7.0615    0.0000 C   0  0
   22.1201    6.6492    0.0000 C   0  0
   22.8321    7.0615    0.0000 C   0  0
   22.8321    7.8842    0.0000 C   0  0  1  0  0  0
   22.1201    8.2946    0.0000 C   0  0
   21.4062    7.8842    0.0000 C   0  0
   21.4062    6.2369    0.0000 C   0  0
   22.8340    6.2369    0.0000 C   0  0
   23.5479    8.2966    0.0000 O   0  0
   20.6905    8.2966    0.0000 C   0  0
    8.5351    6.2426    0.0000 C   0  0
    7.8174    5.8360    0.0000 C   0  0
    9.2471    5.0000    0.0000 O   0  0
    7.1054    6.2503    0.0000 C   0  0  1  0  0  0
    7.8174    5.0115    0.0000 O   0  0
    7.9033    6.4641    0.0000 C   0  0
    6.6931    6.9660    0.0000 C   0  0
    5.8857    6.7943    0.0000 C   0  0
    5.7960    5.9735    0.0000 C   0  0  1  0  0  0
    6.5461    5.6318    0.0000 C   0  0
    7.5177    6.9660    0.0000 C   0  0
    6.2808    7.6800    0.0000 C   0  0
    5.0000    5.7597    0.0000 O   0  0
  1  2  1  0
  4  1  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
  7 17  1  0
 12 18  1  0
 16 19  1  0
 20  1  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 30  1  1
 27 31  1  0
 32  3  2  0
 32 33  1  0
 34  3  1  0
 35 33  1  6
 33 36  2  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 35 41  1  0
 38 42  1  0
 38 43  1  0
 40 44  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070010

> <Synonyms>
LMPR01070010

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070010

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)/O)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27016

> <Molecular_Formula>
C40H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.40221

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    5.0000    6.2284    0.0000 C   0  0
    5.0103    5.4035    0.0000 C   0  0
    5.7299    5.0000    0.0000 C   0  0
    6.4391    5.4213    0.0000 C   0  0
    6.4288    6.2463    0.0000 C   0  0
    5.7092    6.6499    0.0000 C   0  0
    6.1128    7.3695    0.0000 C   0  0
    5.2879    7.3592    0.0000 C   0  0
    7.1587    5.0178    0.0000 C   0  0
    7.1381    6.6677    0.0000 C   0  0
    7.8576    6.2641    0.0000 C   0  0
    8.5669    6.6855    0.0000 C   0  0
    9.2864    6.2820    0.0000 C   0  0
    9.9957    6.7034    0.0000 C   0  0
   10.7153    6.2999    0.0000 C   0  0
   11.4246    6.7213    0.0000 C   0  0
   12.1441    6.3178    0.0000 C   0  0
   12.8534    6.7392    0.0000 C   0  0
   13.5729    6.3356    0.0000 C   0  0
   14.2822    6.7570    0.0000 C   0  0
   15.0017    6.3534    0.0000 C   0  0
   15.7110    6.7748    0.0000 C   0  0
   16.4305    6.3712    0.0000 C   0  0
   17.1399    6.7927    0.0000 C   0  0
   17.8594    6.3892    0.0000 C   0  0
   18.5687    6.8105    0.0000 C   0  0
   19.2882    6.4070    0.0000 C   0  0
   19.9975    6.8284    0.0000 C   0  0  2  0  0  0
    8.5566    7.5105    0.0000 C   0  0
   11.4143    7.5462    0.0000 C   0  0
   15.0121    5.5285    0.0000 C   0  0
   17.8698    5.5642    0.0000 C   0  0
   20.7171    6.4248    0.0000 C   0  0
   21.4263    6.8463    0.0000 C   0  0
   21.4161    7.6713    0.0000 C   0  0
   20.6965    8.0748    0.0000 C   0  0
   19.9872    7.6533    0.0000 C   0  0
   20.3136    5.7053    0.0000 C   0  0
   21.1385    5.7156    0.0000 C   0  0
   19.2676    8.0569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070011

> <Synonyms>
LMPR01070011

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070011

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CCCC2(C)C)C

> <MMDid>
27017

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7145    6.2376    0.0000 C   0  0
    5.7145    5.4125    0.0000 C   0  0  1  0  0  0
    6.4289    5.0000    0.0000 C   0  0
    7.1434    5.4125    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    6.4290    6.6500    0.0000 C   0  0
    6.8415    7.3645    0.0000 C   0  0
    6.0165    7.3645    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    7.8579    6.6500    0.0000 C   0  0
    8.5724    6.2374    0.0000 C   0  0
    9.2868    6.6499    0.0000 C   0  0
   10.0013    6.2374    0.0000 C   0  0
   10.7158    6.6499    0.0000 C   0  0
   11.4303    6.2374    0.0000 C   0  0
   12.1447    6.6499    0.0000 C   0  0
   12.8592    6.2374    0.0000 C   0  0
   13.5737    6.6499    0.0000 C   0  0
   14.2882    6.2374    0.0000 C   0  0
   15.0026    6.6499    0.0000 C   0  0
   15.7171    6.2374    0.0000 C   0  0
   16.4316    6.6499    0.0000 C   0  0
   17.1461    6.2374    0.0000 C   0  0
   17.8605    6.6498    0.0000 C   0  0
   18.5750    6.2373    0.0000 C   0  0
   19.2895    6.6498    0.0000 C   0  0
   20.0039    6.2373    0.0000 C   0  0
   20.7184    6.6497    0.0000 C   0  0
    9.2869    7.4750    0.0000 C   0  0
   12.1447    7.4749    0.0000 C   0  0
   15.7171    5.4123    0.0000 C   0  0
   18.5750    5.4123    0.0000 C   0  0
   21.4328    6.2372    0.0000 C   0  0
   22.1474    6.6498    0.0000 C   0  0
   22.1474    7.4747    0.0000 C   0  0  2  0  0  0
   21.4329    7.8873    0.0000 C   0  0
   20.7184    7.4748    0.0000 C   0  0
   21.0203    5.5227    0.0000 C   0  0
   21.8453    5.5227    0.0000 C   0  0
   20.0040    7.8873    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8618    7.8872    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 28 37  2  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070013

> <Synonyms>
LMPR01070013

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070013

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27018

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 56 57  0  0  0  0            999 V2000
    5.5968    6.2100    0.0000 C   0  0
    6.0820    5.3696    0.0000 C   0  0
    7.0132    5.6133    0.0000 C   0  0
    7.9404    5.3696    0.0000 C   0  0
    7.4572    6.2100    0.0000 O   0  0
    6.5260    5.9622    0.0000 C   0  0
    7.3581    5.0186    0.0000 O   0  0
    6.0387    6.4496    0.0000 C   0  0
    6.6334    6.7882    0.0000 O   0  0
    5.0000    5.8652    0.0000 O   0  0
    5.3944    5.3696    0.0000 O   0  0
    9.3506    6.8873    0.0000 C   0  0
    9.3506    6.1316    0.0000 C   0  0  1  0  0  0
   10.0031    5.7558    0.0000 C   0  0
   10.6515    6.1316    0.0000 C   0  0
   10.6515    6.8873    0.0000 C   0  0
   10.0031    7.2610    0.0000 C   0  0
   10.6577    7.6389    0.0000 C   0  0
    9.3506    7.6389    0.0000 C   0  0
   11.3060    5.7558    0.0000 C   0  0
   11.3040    7.2631    0.0000 C   0  0
   11.9544    6.8873    0.0000 C   0  0
   12.6069    7.2631    0.0000 C   0  0
   13.2594    6.8873    0.0000 C   0  0
   13.9118    7.2631    0.0000 C   0  0
   14.5644    6.8873    0.0000 C   0  0
   15.2168    7.2631    0.0000 C   0  0
   15.8672    6.8873    0.0000 C   0  0
   16.5198    7.2631    0.0000 C   0  0
   17.1722    6.8873    0.0000 C   0  0
   17.8247    7.2631    0.0000 C   0  0
   18.4772    6.8873    0.0000 C   0  0
   19.1276    7.2631    0.0000 C   0  0
   19.7801    6.8873    0.0000 C   0  0
   20.4306    7.2631    0.0000 C   0  0
   21.0830    6.8873    0.0000 C   0  0
   21.7355    7.2631    0.0000 C   0  0
   22.3859    6.8873    0.0000 C   0  0
   23.0405    7.2631    0.0000 C   0  0
   12.6069    8.0168    0.0000 C   0  0
   15.2168    8.0168    0.0000 C   0  0
   18.4772    6.1316    0.0000 C   0  0
   21.0830    6.1316    0.0000 C   0  0
   23.6888    6.8769    0.0000 C   0  0
   24.3454    7.2631    0.0000 C   0  0
   24.3454    8.0168    0.0000 C   0  0  1  0  0  0
   23.6888    8.3946    0.0000 C   0  0
   23.0405    8.0168    0.0000 C   0  0
   23.0363    6.5012    0.0000 C   0  0
   24.3434    6.5012    0.0000 C   0  0
   22.3859    8.3946    0.0000 C   0  0
   10.0031    5.0000    0.0000 O   0  0
   23.6888    9.1503    0.0000 O   0  0
    8.6940    5.7558    0.0000 O   0  0
   25.0000    8.3946    0.0000 O   0  0
    8.0416    5.3758    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  2 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 23 40  1  0
 27 41  1  0
 32 42  1  0
 36 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 39 48  2  0
 44 49  1  0
 44 50  1  0
 48 51  1  0
 14 52  2  0
 47 53  2  0
 13 54  1  1
 46 55  1  1
 56 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070015

> <Synonyms>
LMPR01070015

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070015

> <Canonical_Smiles>
CO[C@H]1CC(C)(C)C(=C(C)C1=O)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C)\C)\C.OCC3OCC(O)C(O)C3O

> <MMDid>
27019

> <Molecular_Formula>
C47H66O9

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.470685

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
   10.3790    7.1343    0.0000 C   0  0
    9.7143    7.5178    0.0000 C   0  0
    9.0497    7.1343    0.0000 C   0  0
    9.0497    6.3671    0.0000 C   0  0  1  0  0  0
    9.7143    5.9834    0.0000 C   0  0
   10.3790    6.3671    0.0000 C   0  0
    9.1712    8.0609    0.0000 C   0  0
   10.2574    8.0609    0.0000 C   0  0
    8.3850    5.9834    0.0000 O   0  0
   11.0436    5.9834    0.0000 C   0  0
   11.0436    7.5178    0.0000 C   0  0
   11.7080    7.1343    0.0000 C   0  0
   12.3727    7.5178    0.0000 C   0  0
   13.0373    7.1343    0.0000 C   0  0
   13.7020    7.5178    0.0000 C   0  0
   14.3666    7.1343    0.0000 C   0  0
   15.0310    7.5178    0.0000 C   0  0
   15.6956    7.1343    0.0000 C   0  0
   16.3603    7.5178    0.0000 C   0  0
   17.0249    7.1343    0.0000 C   0  0
   17.6896    7.5178    0.0000 C   0  0
   18.3541    7.1343    0.0000 C   0  0
   19.0187    7.5178    0.0000 C   0  0
   19.6833    7.1343    0.0000 C   0  0
   20.3479    7.5178    0.0000 C   0  0
   21.0126    7.1343    0.0000 C   0  0
   21.6771    7.5178    0.0000 C   0  0
   22.3417    7.1343    0.0000 C   0  0
   12.3727    8.2853    0.0000 C   0  0
   15.0310    8.2853    0.0000 C   0  0
   18.3541    6.3671    0.0000 C   0  0
   21.0126    6.3671    0.0000 C   0  0
   23.0063    7.5178    0.0000 C   0  0
   23.6709    7.1343    0.0000 C   0  0
   24.3356    7.5178    0.0000 C   0  0
   24.3356    8.2853    0.0000 C   0  0  1  0  0  0
   23.6709    8.6687    0.0000 C   0  0
   23.0063    8.2853    0.0000 C   0  0
   24.2140    6.5913    0.0000 C   0  0
   23.1279    6.5913    0.0000 C   0  0
   25.0000    8.6687    0.0000 O   0  0
   22.3417    8.6687    0.0000 C   0  0
    9.7143    5.2162    0.0000 O   0  0
    7.7206    5.5997    0.0000 C   0  0
    7.1775    6.1427    0.0000 O   0  0
    6.5101    5.7617    0.0000 C   0  0
    5.7402    5.7617    0.0000 C   0  0
    6.2860    5.2162    0.0000 C   0  0
    6.9559    5.5997    0.0000 C   0  0
    5.0000    5.5619    0.0000 O   0  0
    5.4648    5.0000    0.0000 O   0  0
    7.6206    5.2162    0.0000 O   0  0
    5.9671    6.3048    0.0000 C   0  0
    6.3508    6.9695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  2  7  1  0
  2  8  1  0
  4  9  1  1
  6 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 17 30  1  0
 22 31  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 34 39  1  0
 34 40  1  0
 36 41  1  1
 38 42  1  0
 28 33  1  0
  5 43  2  0
  9 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 44 49  1  0
 47 50  1  0
 48 51  1  0
 49 52  1  0
 46 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070017

> <Synonyms>
LMPR01070017

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070017

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)OC2OC(CO)C(O)C(O)C2O)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C

> <MMDid>
27020

> <Molecular_Formula>
C46H64O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.46012

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    5.7189    7.0650    0.0000 C   0  0
    5.7160    6.2399    0.0000 C   0  0  1  0  0  0
    6.4289    5.8250    0.0000 C   0  0
    7.1449    6.2350    0.0000 C   0  0
    7.1477    7.0600    0.0000 C   0  0
    6.4347    7.4750    0.0000 C   0  0
    6.8497    8.1881    0.0000 C   0  0
    6.0247    8.1909    0.0000 C   0  0
    7.8579    5.8201    0.0000 C   0  0
    7.8637    7.4700    0.0000 C   0  0
    8.5766    7.0550    0.0000 C   0  0
    9.2926    7.4650    0.0000 C   0  0
   10.0056    7.0500    0.0000 C   0  0
   10.7215    7.4601    0.0000 C   0  0
   11.4346    7.0451    0.0000 C   0  0
   12.1505    7.4551    0.0000 C   0  0
   12.8635    7.0401    0.0000 C   0  0
   13.5794    7.4501    0.0000 C   0  0
   14.2924    7.0351    0.0000 C   0  0
   15.0083    7.4451    0.0000 C   0  0
   15.7214    7.0301    0.0000 C   0  0
   16.4373    7.4402    0.0000 C   0  0
   17.1504    7.0252    0.0000 C   0  0
   17.8662    7.4352    0.0000 C   0  0
   18.5793    7.0202    0.0000 C   0  0
   19.2952    7.4302    0.0000 C   0  0
   20.0082    7.0152    0.0000 C   0  0
   20.7241    7.4252    0.0000 C   0  0
    9.2955    8.2901    0.0000 C   0  0
   12.1534    8.2801    0.0000 C   0  0
   15.7185    6.2052    0.0000 C   0  0
   18.5764    6.1952    0.0000 C   0  0
   21.4372    7.0102    0.0000 C   0  0
   22.1530    7.4202    0.0000 C   0  0
   22.1559    8.2452    0.0000 C   0  0  2  0  0  0
   21.4429    8.6602    0.0000 C   0  0
   20.7270    8.2502    0.0000 C   0  0
   21.0221    6.2971    0.0000 C   0  0
   21.8471    6.2943    0.0000 C   0  0
   20.0140    8.6652    0.0000 C   0  0
    6.4261    5.0000    0.0000 O   0  0
   21.4457    9.4852    0.0000 O   0  0
    5.0000    5.8300    0.0000 O   0  0
   22.8718    8.6552    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 28 37  2  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  3 41  2  0
 36 42  2  0
  2 43  1  1
 35 44  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070020

> <Synonyms>
LMPR01070020

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070020

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@H](O)CC2(C)C

> <MMDid>
27021

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    5.0000    6.2374    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7145    5.0000    0.0000 C   0  0
    6.4289    5.4125    0.0000 C   0  0
    6.4289    6.2375    0.0000 C   0  0
    5.7145    6.6500    0.0000 C   0  0
    6.1270    7.3645    0.0000 C   0  0
    5.3020    7.3645    0.0000 C   0  0
    7.1434    5.0000    0.0000 C   0  0
    7.1434    6.6501    0.0000 C   0  0
    7.8579    6.2376    0.0000 C   0  0
    8.5723    6.6501    0.0000 C   0  0
    9.2868    6.2376    0.0000 C   0  0
   10.0012    6.6501    0.0000 C   0  0
   10.7157    6.2376    0.0000 C   0  0
   11.4302    6.6502    0.0000 C   0  0
   12.1447    6.2377    0.0000 C   0  0
   12.8591    6.6502    0.0000 C   0  0
   13.5736    6.2377    0.0000 C   0  0
   14.2880    6.6502    0.0000 C   0  0
   15.0025    6.2377    0.0000 C   0  0
   15.7170    6.6502    0.0000 C   0  0
   16.4315    6.2377    0.0000 C   0  0
   17.1460    6.6502    0.0000 C   0  0
   17.8604    6.2378    0.0000 C   0  0
   18.5749    6.6503    0.0000 C   0  0
   19.2894    6.2378    0.0000 C   0  0
   20.0039    6.6503    0.0000 C   0  0
    8.5723    7.4751    0.0000 C   0  0
   11.4302    7.4751    0.0000 C   0  0
   15.0025    5.4127    0.0000 C   0  0
   17.8604    5.4127    0.0000 C   0  0
   20.7183    6.2378    0.0000 C   0  0
   21.4328    6.6503    0.0000 C   0  0
   21.4328    7.4754    0.0000 C   0  0
   20.7183    7.8878    0.0000 C   0  0
   20.0038    7.4753    0.0000 C   0  0
   20.3058    5.5233    0.0000 C   0  0
   21.1308    5.5233    0.0000 C   0  0
   19.2893    7.8878    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 28 37  2  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070021

> <Synonyms>
LMPR01070021

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070021

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C=CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
27022

> <Molecular_Formula>
C40H54

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.42255

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    5.0036    6.2468    0.0000 C   0  0
    5.0000    5.4218    0.0000 C   0  0
    5.7127    5.0062    0.0000 C   0  0
    6.4290    5.4156    0.0000 C   0  0
    6.4325    6.2406    0.0000 C   0  0
    5.7199    6.6562    0.0000 C   0  0
    6.1355    7.3689    0.0000 C   0  0
    5.3105    7.3725    0.0000 C   0  0
    7.1416    5.0000    0.0000 C   0  0
    7.1488    6.6500    0.0000 C   0  0
    7.8615    6.2344    0.0000 C   0  0
    8.5777    6.6438    0.0000 C   0  0
    9.2903    6.2282    0.0000 C   0  0
   10.0066    6.6375    0.0000 C   0  0
   10.7193    6.2219    0.0000 C   0  0
   11.4356    6.6314    0.0000 C   0  0
   12.1483    6.2158    0.0000 C   0  0
   12.8645    6.6251    0.0000 C   0  0
   13.5772    6.2096    0.0000 C   0  0
   14.2934    6.6189    0.0000 C   0  0
   15.0061    6.2033    0.0000 C   0  0
   15.7224    6.6127    0.0000 C   0  0
   16.4350    6.1971    0.0000 C   0  0
   17.1513    6.6065    0.0000 C   0  0
   17.8640    6.1909    0.0000 C   0  0
   18.5802    6.6003    0.0000 C   0  0
   19.2929    6.1847    0.0000 C   0  0
   20.0092    6.5941    0.0000 C   0  0
    8.5813    7.4688    0.0000 C   0  0
   11.4392    7.4563    0.0000 C   0  0
   15.0025    5.3784    0.0000 C   0  0
   17.8603    5.3658    0.0000 C   0  0
   20.7218    6.1785    0.0000 C   0  0
   21.4381    6.5878    0.0000 C   0  0
   21.4417    7.4129    0.0000 C   0  0
   20.7290    7.8285    0.0000 C   0  0
   20.0127    7.4190    0.0000 C   0  0
   20.3062    5.4658    0.0000 C   0  0
   21.1312    5.4622    0.0000 C   0  0
   19.3001    7.8346    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 28 37  2  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070022

> <Synonyms>
LMPR01070022

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070022

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C=CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C=CCC2(C)C

> <MMDid>
27023

> <Molecular_Formula>
C40H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.4069

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7168    6.2405    0.0000 C   0  0
    5.7168    5.4135    0.0000 C   0  0  1  0  0  0
    6.4307    5.0000    0.0000 C   0  0
    7.1434    5.4135    0.0000 C   0  0
    7.1434    6.2405    0.0000 C   0  0
    6.4307    6.6485    0.0000 C   0  0
    7.1434    7.0620    0.0000 C   0  0
    5.7168    7.0620    0.0000 C   0  0
    7.8601    5.0000    0.0000 C   0  0
    7.8601    6.6485    0.0000 C   0  0
    8.5714    6.2405    0.0000 C   0  0
    9.2867    6.6485    0.0000 C   0  0
   10.0007    6.2405    0.0000 C   0  0
   10.7147    6.6485    0.0000 C   0  0
   11.4300    6.2405    0.0000 C   0  0
   12.1439    6.6485    0.0000 C   0  0
   12.8580    6.2405    0.0000 C   0  0
   13.5734    6.6485    0.0000 C   0  0
   14.2873    6.2405    0.0000 C   0  0
   15.0013    6.6485    0.0000 C   0  0
   15.7166    6.2405    0.0000 C   0  0
   16.4307    6.6485    0.0000 C   0  0
   17.1447    6.2405    0.0000 C   0  0
   17.8600    6.6485    0.0000 C   0  0
   18.5739    6.2405    0.0000 C   0  0
   19.2880    6.6485    0.0000 C   0  0
   20.0034    6.2405    0.0000 C   0  0
   20.7173    6.6485    0.0000 C   0  0
    9.2867    7.4784    0.0000 C   0  0
   12.1439    7.4784    0.0000 C   0  0
   15.7166    5.4135    0.0000 C   0  0
   18.5739    5.4135    0.0000 C   0  0
   21.4299    6.2309    0.0000 C   0  0
   22.1481    6.6485    0.0000 C   0  0
   22.1481    7.4784    0.0000 C   0  0  1  0  0  0
   21.4299    7.8945    0.0000 C   0  0
   20.7173    7.4784    0.0000 C   0  0
   20.7173    5.8174    0.0000 C   0  0
   22.1481    5.8174    0.0000 C   0  0
   20.0034    7.8945    0.0000 C   0  0
   22.8648    7.8945    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
 35 41  1  1
  2 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070023

> <Synonyms>
LMPR01070023

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070023

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/1\C(=C[C@@H](O)CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(=C[C@@H](O)CC2(C)C)C)\C)\C

> <MMDid>
27024

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7167    6.2406    0.0000 C   0  0
    5.7167    5.4135    0.0000 C   0  0
    6.4308    5.0000    0.0000 C   0  0
    7.1433    5.4135    0.0000 C   0  0
    7.1433    6.2406    0.0000 C   0  0
    6.4308    6.6486    0.0000 C   0  0
    7.1433    7.0621    0.0000 C   0  0
    5.7167    7.0621    0.0000 C   0  0
    7.8600    5.0000    0.0000 C   0  0
    7.8600    6.6486    0.0000 C   0  0
    8.5713    6.2406    0.0000 C   0  0
    9.2867    6.6486    0.0000 C   0  0
   10.0007    6.2406    0.0000 C   0  0
   10.7147    6.6486    0.0000 C   0  0
   11.4300    6.2406    0.0000 C   0  0
   12.1440    6.6486    0.0000 C   0  0
   12.8580    6.2406    0.0000 C   0  0
   13.5733    6.6486    0.0000 C   0  0
   14.2873    6.2406    0.0000 C   0  0
   15.0013    6.6486    0.0000 C   0  0
   15.7166    6.2406    0.0000 C   0  0
   16.4306    6.6486    0.0000 C   0  0
   17.1446    6.2406    0.0000 C   0  0
   17.8600    6.6486    0.0000 C   0  0
   18.5740    6.2406    0.0000 C   0  0
   19.2879    6.6486    0.0000 C   0  0
   20.0033    6.2406    0.0000 C   0  0
   20.7173    6.6486    0.0000 C   0  0
    9.2867    7.4783    0.0000 C   0  0
   12.1440    7.4783    0.0000 C   0  0
   15.7166    5.4135    0.0000 C   0  0
   18.5740    5.4135    0.0000 C   0  0
   21.4298    6.2309    0.0000 C   0  0
   22.1480    6.6486    0.0000 C   0  0
   22.1480    7.4783    0.0000 C   0  0
   21.4298    7.8946    0.0000 C   0  0
   20.7173    7.4783    0.0000 C   0  0
   20.7173    5.8174    0.0000 C   0  0
   22.1480    5.8174    0.0000 C   0  0
   20.0033    7.8946    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8647    7.8946    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  2  0
 35 42  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070024

> <Synonyms>
LMPR01070024

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070024

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/1\C(=CC(=O)CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(=CC(=O)CC2(C)C)C)\C)\C

> <MMDid>
27025

> <Molecular_Formula>
C40H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.38108

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    5.7145    7.8875    0.0000 C   0  0
    5.0000    7.4750    0.0000 C   0  0
    5.0000    6.6500    0.0000 C   0  0
    5.7145    6.2375    0.0000 C   0  0
    6.4290    6.6500    0.0000 C   0  0
    6.4290    7.4750    0.0000 C   0  0
    7.1434    6.2375    0.0000 C   0  0
    7.8579    6.6500    0.0000 C   0  0
    8.5723    6.2375    0.0000 C   0  0
    9.2869    6.6500    0.0000 C   0  0
   10.0013    6.2375    0.0000 C   0  0
   10.7158    6.6500    0.0000 C   0  0
   11.4302    6.2375    0.0000 C   0  0
   12.1448    6.6500    0.0000 C   0  0
   12.8592    6.2375    0.0000 C   0  0
   13.5737    6.6500    0.0000 C   0  0
   14.2881    6.2375    0.0000 C   0  0
   15.0026    6.6500    0.0000 C   0  0
   15.7171    6.2375    0.0000 C   0  0
   16.4315    6.6500    0.0000 C   0  0
   17.1460    6.2375    0.0000 C   0  0
   17.8605    6.6500    0.0000 C   0  0
   18.5750    6.2375    0.0000 C   0  0
   19.2894    6.6500    0.0000 C   0  0
   20.0039    6.2375    0.0000 C   0  0
    8.5723    5.4125    0.0000 C   0  0
   11.4302    5.4125    0.0000 C   0  0
   15.0026    7.4750    0.0000 C   0  0
   17.8605    7.4750    0.0000 C   0  0
   20.0039    5.4125    0.0000 C   0  0
   20.7184    5.0000    0.0000 C   0  0
   21.4329    5.4125    0.0000 C   0  0
   21.4329    6.2375    0.0000 C   0  0
   20.7184    6.6500    0.0000 C   0  0
    7.1434    7.8875    0.0000 C   0  0
   19.2894    5.0000    0.0000 C   0  0
    6.1270    5.5231    0.0000 C   0  0
    5.3019    5.5231    0.0000 C   0  0
   20.3059    7.3645    0.0000 C   0  0
   21.1309    7.3645    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  1  0
 13 27  1  0
 18 28  1  0
 22 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 25 34  1  0
  6 35  1  0
 30 36  1  0
  4 37  1  0
  4 38  1  0
 34 39  1  0
 34 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070025

> <Synonyms>
LMPR01070025

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070025

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/1\C(=CC=CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(=CC=CC2(C)C)C)\C)\C

> <MMDid>
27026

> <Molecular_Formula>
C40H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.39125

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    6.4290    7.8875    0.0000 C   0  0
    5.7145    7.4750    0.0000 C   0  0  1  0  0  0
    5.7145    6.6500    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    7.1434    6.6500    0.0000 C   0  0
    7.1434    7.4750    0.0000 C   0  0
    7.8579    6.2375    0.0000 C   0  0
    8.5723    6.6500    0.0000 C   0  0
    9.2869    6.2375    0.0000 C   0  0
   10.0013    6.6500    0.0000 C   0  0
   10.7158    6.2375    0.0000 C   0  0
   11.4302    6.6500    0.0000 C   0  0
   12.1448    6.2375    0.0000 C   0  0
   12.8592    6.6500    0.0000 C   0  0
   13.5737    6.2375    0.0000 C   0  0
   14.2881    6.6500    0.0000 C   0  0
   15.0026    6.2375    0.0000 C   0  0
   15.7171    6.6500    0.0000 C   0  0
   16.4315    6.2375    0.0000 C   0  0
   17.1460    6.6500    0.0000 C   0  0
   17.8605    6.2375    0.0000 C   0  0
   18.5750    6.6500    0.0000 C   0  0
   19.2894    6.2375    0.0000 C   0  0
   20.0039    6.6500    0.0000 C   0  0
   20.7184    6.2375    0.0000 C   0  0
    9.2869    5.4125    0.0000 C   0  0
   12.1448    5.4125    0.0000 C   0  0
   15.7171    7.4750    0.0000 C   0  0
   18.5750    7.4750    0.0000 C   0  0
   20.7184    5.4125    0.0000 C   0  0
   21.4329    5.0000    0.0000 C   0  0
   22.1473    5.4125    0.0000 C   0  0
   22.1473    6.2375    0.0000 C   0  0
   21.4329    6.6500    0.0000 C   0  0
    7.8579    7.8875    0.0000 C   0  0
   20.0039    5.0000    0.0000 C   0  0
    6.8415    5.5231    0.0000 C   0  0
    6.0165    5.5231    0.0000 C   0  0
   21.0204    7.3645    0.0000 C   0  0
   21.8454    7.3645    0.0000 C   0  0
    5.0000    7.8875    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  1  0
 13 27  1  0
 18 28  1  0
 22 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 25 34  1  0
  6 35  1  0
 30 36  1  0
  4 37  1  0
  4 38  1  0
 34 39  1  0
 34 40  1  0
  2 41  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070026

> <Synonyms>
LMPR01070026

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070026

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/1\C(=C[C@H](O)CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(=CC=CC2(C)C)C)\C)\C

> <MMDid>
27027

> <Molecular_Formula>
C40H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.401815

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    5.7032    7.0559    0.0000 C   0  0
    5.7106    6.2309    0.0000 C   0  0  1  0  0  0
    6.4289    5.8250    0.0000 C   0  0
    7.1396    6.2440    0.0000 C   0  0
    7.1321    7.0689    0.0000 C   0  0
    6.4139    7.4749    0.0000 C   0  0
    6.8199    8.1931    0.0000 C   0  0
    5.9950    8.1856    0.0000 C   0  0
    7.8578    5.8379    0.0000 C   0  0
    7.8428    7.4879    0.0000 C   0  0
    8.5610    7.0818    0.0000 C   0  0
    9.2717    7.5008    0.0000 C   0  0
    9.9899    7.0948    0.0000 C   0  0
   10.7006    7.5138    0.0000 C   0  0
   11.4187    7.1078    0.0000 C   0  0
   12.1295    7.5267    0.0000 C   0  0
   12.8476    7.1208    0.0000 C   0  0
   13.5583    7.5397    0.0000 C   0  0
   14.2765    7.1337    0.0000 C   0  0
   14.9871    7.5526    0.0000 C   0  0
   15.7054    7.1466    0.0000 C   0  0
   16.4161    7.5656    0.0000 C   0  0
   17.1343    7.1596    0.0000 C   0  0
   17.8450    7.5785    0.0000 C   0  0
   18.5632    7.1725    0.0000 C   0  0
   19.2738    7.5915    0.0000 C   0  0
   19.9920    7.1855    0.0000 C   0  0
   20.7027    7.6044    0.0000 C   0  0  2  0  0  0
    9.2642    8.3258    0.0000 C   0  0
   12.1219    8.3516    0.0000 C   0  0
   15.7128    6.3216    0.0000 C   0  0
   18.5706    6.3476    0.0000 C   0  0
   21.4209    7.1984    0.0000 C   0  0
   22.1316    7.6174    0.0000 C   0  0
   22.1241    8.4424    0.0000 C   0  0  2  0  0  0
   21.4060    8.8484    0.0000 C   0  0
   20.6952    8.4295    0.0000 C   0  0
   21.0148    6.4803    0.0000 C   0  0
   21.8398    6.4877    0.0000 C   0  0
   19.9771    8.8354    0.0000 C   0  0
    5.0000    5.8120    0.0000 O   0  0
    6.4363    5.0000    0.0000 O   0  0
   22.8348    8.8613    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
  3 42  2  0
 35 43  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070027

> <Synonyms>
LMPR01070027

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070027

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27028

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    5.7101    7.0599    0.0000 C   0  0
    5.7130    6.2350    0.0000 C   0  0  1  0  0  0
    6.4289    5.8250    0.0000 C   0  0
    7.1419    6.2401    0.0000 C   0  0
    7.1390    7.0651    0.0000 C   0  0
    6.4231    7.4750    0.0000 C   0  0
    6.8330    8.1909    0.0000 C   0  0
    6.0080    8.1879    0.0000 C   0  0
    7.8579    5.8301    0.0000 C   0  0
    7.8519    7.4801    0.0000 C   0  0
    8.5679    7.0701    0.0000 C   0  0
    9.2809    7.4852    0.0000 C   0  0
    9.9968    7.0752    0.0000 C   0  0
   10.7099    7.4903    0.0000 C   0  0
   11.4258    7.0804    0.0000 C   0  0
   12.1388    7.4953    0.0000 C   0  0
   12.8547    7.0854    0.0000 C   0  0
   13.5677    7.5005    0.0000 C   0  0
   14.2836    7.0905    0.0000 C   0  0
   14.9966    7.5055    0.0000 C   0  0
   15.7125    7.0956    0.0000 C   0  0
   16.4256    7.5107    0.0000 C   0  0
   17.1415    7.1007    0.0000 C   0  0
   17.8545    7.5157    0.0000 C   0  0
   18.5705    7.1058    0.0000 C   0  0
   19.2834    7.5208    0.0000 C   0  0
   19.9993    7.1108    0.0000 C   0  0
   20.7123    7.5259    0.0000 C   0  0  2  0  0  0
    9.2780    8.3102    0.0000 C   0  0
   12.1358    8.3203    0.0000 C   0  0
   15.7155    6.2706    0.0000 C   0  0
   18.5734    6.2808    0.0000 C   0  0
   21.4283    7.1160    0.0000 C   0  0
   22.1413    7.5310    0.0000 C   0  0
   22.1383    8.3560    0.0000 C   0  0  1  0  0  0
   21.4224    8.7660    0.0000 C   0  0
   20.7094    8.3509    0.0000 C   0  0
   21.0183    6.4000    0.0000 C   0  0
   21.8433    6.4029    0.0000 C   0  0
   19.9935    8.7609    0.0000 C   0  0
    5.0000    5.8199    0.0000 O   0  0
    6.4318    5.0000    0.0000 O   0  0
   22.8514    8.7710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
  3 42  2  0
 35 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070028

> <Synonyms>
LMPR01070028

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070028

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27029

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7200    6.2470    0.0000 C   0  0
    5.7163    5.4220    0.0000 C   0  0  1  0  0  0
    6.4289    5.0063    0.0000 C   0  0
    7.1453    5.4157    0.0000 C   0  0
    7.1489    6.2407    0.0000 C   0  0
    6.4363    6.6563    0.0000 C   0  0
    6.8519    7.3690    0.0000 C   0  0
    6.0270    7.3727    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.8652    6.6499    0.0000 C   0  0
    8.5778    6.2343    0.0000 C   0  0
    9.2941    6.6436    0.0000 C   0  0
   10.0067    6.2278    0.0000 C   0  0
   10.7231    6.6372    0.0000 C   0  0
   11.4357    6.2215    0.0000 C   0  0
   12.1520    6.6308    0.0000 C   0  0
   12.8646    6.2152    0.0000 C   0  0
   13.5809    6.6244    0.0000 C   0  0
   14.2936    6.2087    0.0000 C   0  0
   15.0099    6.6180    0.0000 C   0  0
   15.7225    6.2023    0.0000 C   0  0
   16.4388    6.6117    0.0000 C   0  0
   17.1514    6.1960    0.0000 C   0  0
   17.8678    6.6053    0.0000 C   0  0
   18.5803    6.1896    0.0000 C   0  0
   19.2966    6.5988    0.0000 C   0  0
   20.0093    6.1832    0.0000 C   0  0
   20.7256    6.5925    0.0000 C   0  0  2  0  0  0
    9.2978    7.4686    0.0000 C   0  0
   12.1557    7.4558    0.0000 C   0  0
   15.7188    5.3773    0.0000 C   0  0
   18.5766    5.3646    0.0000 C   0  0
   21.4382    6.1768    0.0000 C   0  0
   22.1545    6.5862    0.0000 C   0  0
   22.1582    7.4111    0.0000 C   0  0  1  0  0  0
   21.4456    7.8268    0.0000 C   0  0
   20.7293    7.4175    0.0000 C   0  0
   21.0225    5.4641    0.0000 C   0  0
   21.8475    5.4605    0.0000 C   0  0
   20.0167    7.8332    0.0000 C   0  0
    5.0000    5.0128    0.0000 O   0  0
   22.8745    7.8204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070030

> <Synonyms>
LMPR01070030

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070030

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27030

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7081    6.2412    0.0000 C   0  0
    5.7123    5.4161    0.0000 C   0  0  1  0  0  0
    6.4289    5.0073    0.0000 C   0  0
    7.1412    5.4235    0.0000 C   0  0
    7.1370    6.2485    0.0000 C   0  0
    6.4205    6.6573    0.0000 C   0  0
    6.8293    7.3739    0.0000 C   0  0
    6.0043    7.3696    0.0000 C   0  0
    7.8578    5.0147    0.0000 C   0  0
    7.8494    6.6646    0.0000 C   0  0
    8.5659    6.2558    0.0000 C   0  0
    9.2783    6.6719    0.0000 C   0  0
    9.9948    6.2631    0.0000 C   0  0
   10.7072    6.6793    0.0000 C   0  0
   11.4238    6.2705    0.0000 C   0  0
   12.1361    6.6866    0.0000 C   0  0
   12.8527    6.2778    0.0000 C   0  0
   13.5650    6.6940    0.0000 C   0  0
   14.2816    6.2852    0.0000 C   0  0
   14.9939    6.7013    0.0000 C   0  0
   15.7105    6.2925    0.0000 C   0  0
   16.4229    6.7087    0.0000 C   0  0
   17.1394    6.2999    0.0000 C   0  0
   17.8518    6.7161    0.0000 C   0  0
   18.5684    6.3072    0.0000 C   0  0
   19.2807    6.7234    0.0000 C   0  0
   19.9973    6.3145    0.0000 C   0  0
   20.7096    6.7307    0.0000 C   0  0  1  0  0  0
    9.2740    7.4970    0.0000 C   0  0
   12.1318    7.5116    0.0000 C   0  0
   15.7148    5.4675    0.0000 C   0  0
   18.5726    5.4822    0.0000 C   0  0
   21.4262    6.3218    0.0000 C   0  0
   22.1386    6.7381    0.0000 C   0  0
   22.1343    7.5630    0.0000 C   0  0  1  0  0  0
   21.4178    7.9719    0.0000 C   0  0
   20.7054    7.5557    0.0000 C   0  0
   21.0174    5.6053    0.0000 C   0  0
   21.8424    5.6095    0.0000 C   0  0
   19.9889    7.9645    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8467    7.9792    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070031

> <Synonyms>
LMPR01070031

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070031

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27031

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7081    6.2412    0.0000 C   0  0
    5.7123    5.4162    0.0000 C   0  0  2  0  0  0
    6.4289    5.0074    0.0000 C   0  0
    7.1413    5.4236    0.0000 C   0  0
    7.1370    6.2486    0.0000 C   0  0  1  0  0  0
    6.4203    6.6573    0.0000 C   0  0
    6.8292    7.3740    0.0000 C   0  0
    6.0042    7.3697    0.0000 C   0  0
    7.8579    5.0148    0.0000 C   0  0
    7.8493    6.6647    0.0000 C   0  0
    8.5659    6.2560    0.0000 C   0  0
    9.2782    6.6721    0.0000 C   0  0
    9.9948    6.2634    0.0000 C   0  0
   10.7071    6.6796    0.0000 C   0  0
   11.4238    6.2708    0.0000 C   0  0
   12.1361    6.6870    0.0000 C   0  0
   12.8527    6.2782    0.0000 C   0  0
   13.5650    6.6943    0.0000 C   0  0
   14.2816    6.2856    0.0000 C   0  0
   14.9939    6.7017    0.0000 C   0  0
   15.7105    6.2930    0.0000 C   0  0
   16.4229    6.7092    0.0000 C   0  0
   17.1394    6.3004    0.0000 C   0  0
   17.8518    6.7166    0.0000 C   0  0
   18.5683    6.3078    0.0000 C   0  0
   19.2807    6.7240    0.0000 C   0  0
   19.9972    6.3151    0.0000 C   0  0
   20.7096    6.7313    0.0000 C   0  0  1  0  0  0
    9.2739    7.4972    0.0000 C   0  0
   12.1318    7.5119    0.0000 C   0  0
   15.7147    5.4679    0.0000 C   0  0
   18.5726    5.4828    0.0000 C   0  0
   21.4262    6.3225    0.0000 C   0  0
   22.1386    6.7388    0.0000 C   0  0
   22.1343    7.5638    0.0000 C   0  0  2  0  0  0
   21.4177    7.9726    0.0000 C   0  0
   20.7053    7.5564    0.0000 C   0  0
   21.0174    5.6060    0.0000 C   0  0
   21.8424    5.6103    0.0000 C   0  0
   19.9888    7.9652    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8466    7.9800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  6
 35 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070033

> <Synonyms>
LMPR01070033

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070033

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27032

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7321    6.2679    0.0000 C   0  0
    5.7203    5.4429    0.0000 C   0  0  1  0  0  0
    6.4288    5.0203    0.0000 C   0  0
    7.1491    5.4226    0.0000 C   0  0
    7.1609    6.2475    0.0000 C   0  0  1  0  0  0
    6.4523    6.6701    0.0000 C   0  0
    6.8750    7.3787    0.0000 C   0  0
    6.0500    7.3904    0.0000 C   0  0
    7.8576    5.0000    0.0000 C   0  0
    7.8811    6.6498    0.0000 C   0  0
    8.5896    6.2271    0.0000 C   0  0
    9.3099    6.6294    0.0000 C   0  0
   10.0184    6.2067    0.0000 C   0  0
   10.7387    6.6091    0.0000 C   0  0
   11.4472    6.1865    0.0000 C   0  0
   12.1675    6.5887    0.0000 C   0  0
   12.8760    6.1661    0.0000 C   0  0
   13.5963    6.5683    0.0000 C   0  0
   14.3048    6.1457    0.0000 C   0  0
   15.0251    6.5480    0.0000 C   0  0
   15.7336    6.1253    0.0000 C   0  0
   16.4539    6.5276    0.0000 C   0  0
   17.1624    6.1050    0.0000 C   0  0
   17.8827    6.5073    0.0000 C   0  0
   18.5912    6.0847    0.0000 C   0  0
   19.3115    6.4870    0.0000 C   0  0
   20.0200    6.0643    0.0000 C   0  0
   20.7402    6.4665    0.0000 C   0  0  2  0  0  0
    9.3217    7.4544    0.0000 C   0  0
   12.1792    7.4136    0.0000 C   0  0
   15.7219    5.3004    0.0000 C   0  0
   18.5795    5.2597    0.0000 C   0  0
   21.4488    6.0439    0.0000 C   0  0
   22.1691    6.4463    0.0000 C   0  0
   22.1808    7.2711    0.0000 C   0  0  2  0  0  0
   21.4723    7.6937    0.0000 C   0  0
   20.7521    7.2915    0.0000 C   0  0
   21.0261    5.3354    0.0000 C   0  0
   21.8511    5.3236    0.0000 C   0  0
   20.0435    7.7142    0.0000 C   0  0
    5.0000    5.0407    0.0000 O   0  0
   22.9011    7.6734    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070034

> <Synonyms>
LMPR01070034

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070034

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27033

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7205    6.2479    0.0000 C   0  0
    5.7164    5.4228    0.0000 C   0  0  1  0  0  0
    6.4289    5.0069    0.0000 C   0  0
    7.1453    5.4159    0.0000 C   0  0
    7.1494    6.2410    0.0000 C   0  0  2  0  0  0
    6.4369    6.6569    0.0000 C   0  0
    6.8529    7.3694    0.0000 C   0  0
    6.0279    7.3734    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.8658    6.6500    0.0000 C   0  0
    8.5783    6.2340    0.0000 C   0  0
    9.2947    6.6430    0.0000 C   0  0
   10.0072    6.2270    0.0000 C   0  0
   10.7237    6.6361    0.0000 C   0  0
   11.4361    6.2202    0.0000 C   0  0
   12.1526    6.6291    0.0000 C   0  0
   12.8651    6.2132    0.0000 C   0  0
   13.5816    6.6222    0.0000 C   0  0
   14.2940    6.2062    0.0000 C   0  0
   15.0104    6.6152    0.0000 C   0  0
   15.7229    6.1993    0.0000 C   0  0
   16.4394    6.6083    0.0000 C   0  0
   17.1518    6.1924    0.0000 C   0  0
   17.8683    6.6014    0.0000 C   0  0
   18.5808    6.1854    0.0000 C   0  0
   19.2973    6.5945    0.0000 C   0  0
   20.0097    6.1785    0.0000 C   0  0
   20.7261    6.5875    0.0000 C   0  0  2  0  0  0
    9.2988    7.4680    0.0000 C   0  0
   12.1566    7.4542    0.0000 C   0  0
   15.7190    5.3743    0.0000 C   0  0
   18.5768    5.3605    0.0000 C   0  0
   21.4386    6.1716    0.0000 C   0  0
   22.1551    6.5806    0.0000 C   0  0
   22.1591    7.4055    0.0000 C   0  0  2  0  0  0
   21.4466    7.8216    0.0000 C   0  0
   20.7302    7.4125    0.0000 C   0  0
   21.0227    5.4591    0.0000 C   0  0
   21.8476    5.4551    0.0000 C   0  0
   20.0178    7.8285    0.0000 C   0  0
    5.0000    5.0139    0.0000 O   0  0
   22.8756    7.8146    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070035

> <Synonyms>
LMPR01070035

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070035

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27034

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7006    6.2454    0.0000 C   0  0
    5.7098    5.4205    0.0000 C   0  0  2  0  0  0
    6.4289    5.0160    0.0000 C   0  0
    7.1387    5.4365    0.0000 C   0  0
    7.1294    6.2615    0.0000 C   0  0  2  0  0  0
    6.4104    6.6659    0.0000 C   0  0
    6.8148    7.3850    0.0000 C   0  0
    5.9899    7.3757    0.0000 C   0  0
    7.8578    5.0321    0.0000 C   0  0
    7.8392    6.6820    0.0000 C   0  0
    8.5583    6.2775    0.0000 C   0  0
    9.2681    6.6980    0.0000 C   0  0
    9.9871    6.2936    0.0000 C   0  0
   10.6969    6.7141    0.0000 C   0  0
   11.4159    6.3097    0.0000 C   0  0
   12.1257    6.7302    0.0000 C   0  0
   12.8448    6.3257    0.0000 C   0  0
   13.5546    6.7462    0.0000 C   0  0
   14.2736    6.3418    0.0000 C   0  0
   14.9834    6.7622    0.0000 C   0  0
   15.7025    6.3577    0.0000 C   0  0
   16.4123    6.7783    0.0000 C   0  0
   17.1314    6.3738    0.0000 C   0  0
   17.8412    6.7943    0.0000 C   0  0
   18.5602    6.3899    0.0000 C   0  0
   19.2700    6.8104    0.0000 C   0  0
   19.9890    6.4059    0.0000 C   0  0
   20.6988    6.8264    0.0000 C   0  0  1  0  0  0
    9.2588    7.5230    0.0000 C   0  0
   12.1164    7.5551    0.0000 C   0  0
   15.7118    5.5329    0.0000 C   0  0
   18.5695    5.5649    0.0000 C   0  0
   21.4178    6.4220    0.0000 C   0  0
   22.1277    6.8425    0.0000 C   0  0
   22.1184    7.6674    0.0000 C   0  0  2  0  0  0
   21.3993    8.0719    0.0000 C   0  0
   20.6896    7.6514    0.0000 C   0  0
   21.0134    5.7029    0.0000 C   0  0
   21.8383    5.7122    0.0000 C   0  0
   19.9705    8.0558    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8282    8.0879    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  6
 35 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070036

> <Synonyms>
LMPR01070036

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070036

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]1C(=C[C@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27035

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7286    6.2619    0.0000 C   0  0
    5.7192    5.4370    0.0000 C   0  0  2  0  0  0
    6.4288    5.0163    0.0000 C   0  0
    7.1480    5.4207    0.0000 C   0  0
    7.1574    6.2456    0.0000 C   0  0  2  0  0  0
    6.4477    6.6662    0.0000 C   0  0
    6.8684    7.3760    0.0000 C   0  0
    6.0434    7.3853    0.0000 C   0  0
    7.8577    5.0000    0.0000 C   0  0
    7.8765    6.6499    0.0000 C   0  0
    8.5863    6.2293    0.0000 C   0  0
    9.3054    6.6336    0.0000 C   0  0
   10.0151    6.2129    0.0000 C   0  0
   10.7343    6.6173    0.0000 C   0  0
   11.4439    6.1966    0.0000 C   0  0
   12.1631    6.6009    0.0000 C   0  0
   12.8727    6.1803    0.0000 C   0  0
   13.5919    6.5846    0.0000 C   0  0
   14.3016    6.1639    0.0000 C   0  0
   15.0207    6.5682    0.0000 C   0  0
   15.7305    6.1475    0.0000 C   0  0
   16.4496    6.5519    0.0000 C   0  0
   17.1593    6.1312    0.0000 C   0  0
   17.8784    6.5355    0.0000 C   0  0
   18.5881    6.1149    0.0000 C   0  0
   19.3073    6.5192    0.0000 C   0  0
   20.0169    6.0986    0.0000 C   0  0
   20.7361    6.5029    0.0000 C   0  0  2  0  0  0
    9.3148    7.4585    0.0000 C   0  0
   12.1725    7.4259    0.0000 C   0  0
   15.7210    5.3227    0.0000 C   0  0
   18.5787    5.2900    0.0000 C   0  0
   21.4458    6.0823    0.0000 C   0  0
   22.1649    6.4866    0.0000 C   0  0
   22.1744    7.3115    0.0000 C   0  0  1  0  0  0
   21.4647    7.7321    0.0000 C   0  0
   20.7456    7.3278    0.0000 C   0  0
   21.0252    5.3725    0.0000 C   0  0
   21.8501    5.3631    0.0000 C   0  0
   20.0358    7.7485    0.0000 C   0  0
    5.0000    5.0327    0.0000 O   0  0
   22.8935    7.7158    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  6
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070037

> <Synonyms>
LMPR01070037

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070037

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27036

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7123    6.2388    0.0000 C   0  0
    5.7138    5.4137    0.0000 C   0  0  1  0  0  0
    6.4289    5.0025    0.0000 C   0  0
    7.1427    5.4162    0.0000 C   0  0
    7.1413    6.2412    0.0000 C   0  0  1  0  0  0
    6.4261    6.6525    0.0000 C   0  0
    6.8373    7.3676    0.0000 C   0  0
    6.0124    7.3662    0.0000 C   0  0
    7.8579    5.0049    0.0000 C   0  0
    7.8550    6.6549    0.0000 C   0  0
    8.5702    6.2436    0.0000 C   0  0
    9.2840    6.6573    0.0000 C   0  0
    9.9991    6.2460    0.0000 C   0  0
   10.7130    6.6598    0.0000 C   0  0
   11.4281    6.2485    0.0000 C   0  0
   12.1419    6.6622    0.0000 C   0  0
   12.8571    6.2510    0.0000 C   0  0
   13.5708    6.6647    0.0000 C   0  0
   14.2860    6.2534    0.0000 C   0  0
   14.9997    6.6671    0.0000 C   0  0
   15.7149    6.2558    0.0000 C   0  0
   16.4286    6.6696    0.0000 C   0  0
   17.1439    6.2583    0.0000 C   0  0
   17.8576    6.6721    0.0000 C   0  0
   18.5728    6.2607    0.0000 C   0  0
   19.2865    6.6744    0.0000 C   0  0
   20.0017    6.2632    0.0000 C   0  0
   20.7155    6.6769    0.0000 C   0  0  2  0  0  0
    9.2826    7.4823    0.0000 C   0  0
   12.1404    7.4873    0.0000 C   0  0
   15.7163    5.4308    0.0000 C   0  0
   18.5742    5.4358    0.0000 C   0  0
   21.4306    6.2656    0.0000 C   0  0
   22.1444    6.6793    0.0000 C   0  0
   22.1431    7.5044    0.0000 C   0  0  1  0  0  0
   21.4278    7.9156    0.0000 C   0  0
   20.7141    7.5019    0.0000 C   0  0
   21.0194    5.5504    0.0000 C   0  0
   21.8443    5.5519    0.0000 C   0  0
   19.9989    7.9132    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8567    7.9181    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070038

> <Synonyms>
LMPR01070038

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070038

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27037

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7041    6.2435    0.0000 C   0  0
    5.7109    5.4185    0.0000 C   0  0  2  0  0  0
    6.4288    5.0120    0.0000 C   0  0
    7.1399    5.4305    0.0000 C   0  0
    7.1330    6.2555    0.0000 C   0  0  2  0  0  0
    6.4151    6.6620    0.0000 C   0  0
    6.8216    7.3799    0.0000 C   0  0
    5.9966    7.3729    0.0000 C   0  0
    7.8578    5.0240    0.0000 C   0  0
    7.8439    6.6739    0.0000 C   0  0
    8.5618    6.2674    0.0000 C   0  0
    9.2728    6.6859    0.0000 C   0  0
    9.9907    6.2794    0.0000 C   0  0
   10.7018    6.6979    0.0000 C   0  0
   11.4197    6.2914    0.0000 C   0  0
   12.1307    6.7099    0.0000 C   0  0
   12.8486    6.3033    0.0000 C   0  0
   13.5595    6.7218    0.0000 C   0  0
   14.2774    6.3153    0.0000 C   0  0
   14.9884    6.7338    0.0000 C   0  0
   15.7063    6.3273    0.0000 C   0  0
   16.4173    6.7458    0.0000 C   0  0
   17.1352    6.3393    0.0000 C   0  0
   17.8463    6.7577    0.0000 C   0  0
   18.5642    6.3513    0.0000 C   0  0
   19.2751    6.7697    0.0000 C   0  0
   19.9931    6.3632    0.0000 C   0  0
   20.7040    6.7817    0.0000 C   0  0  1  0  0  0
    9.2660    7.5109    0.0000 C   0  0
   12.1237    7.5348    0.0000 C   0  0
   15.7133    5.5023    0.0000 C   0  0
   18.5710    5.5263    0.0000 C   0  0
   21.4219    6.3751    0.0000 C   0  0
   22.1329    6.7937    0.0000 C   0  0
   22.1261    7.6186    0.0000 C   0  0  1  0  0  0
   21.4082    8.0252    0.0000 C   0  0
   20.6971    7.6067    0.0000 C   0  0
   21.0154    5.6572    0.0000 C   0  0
   21.8404    5.6642    0.0000 C   0  0
   19.9792    8.0132    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8370    8.0371    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  6
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070039

> <Synonyms>
LMPR01070039

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070039

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]1C(=C[C@@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27038

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7232    6.2527    0.0000 C   0  0
    5.7173    5.4276    0.0000 C   0  0  1  0  0  0
    6.4288    5.0101    0.0000 C   0  0
    7.1462    5.4175    0.0000 C   0  0
    7.1521    6.2425    0.0000 C   0  0  2  0  0  0
    6.4405    6.6601    0.0000 C   0  0
    6.8581    7.3716    0.0000 C   0  0
    6.0331    7.3774    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.8694    6.6499    0.0000 C   0  0
    8.5809    6.2324    0.0000 C   0  0
    9.2983    6.6398    0.0000 C   0  0
   10.0099    6.2223    0.0000 C   0  0
   10.7272    6.6298    0.0000 C   0  0
   11.4388    6.2122    0.0000 C   0  0
   12.1562    6.6197    0.0000 C   0  0
   12.8677    6.2021    0.0000 C   0  0
   13.5851    6.6095    0.0000 C   0  0
   14.2966    6.1920    0.0000 C   0  0
   15.0140    6.5994    0.0000 C   0  0
   15.7255    6.1819    0.0000 C   0  0
   16.4429    6.5893    0.0000 C   0  0
   17.1545    6.1718    0.0000 C   0  0
   17.8718    6.5793    0.0000 C   0  0
   18.5833    6.1617    0.0000 C   0  0
   19.3007    6.5691    0.0000 C   0  0
   20.0122    6.1516    0.0000 C   0  0
   20.7296    6.5590    0.0000 C   0  0  2  0  0  0
    9.3042    7.4649    0.0000 C   0  0
   12.1620    7.4446    0.0000 C   0  0
   15.7197    5.3569    0.0000 C   0  0
   18.5775    5.3368    0.0000 C   0  0
   21.4411    6.1415    0.0000 C   0  0
   22.1585    6.5490    0.0000 C   0  0
   22.1643    7.3739    0.0000 C   0  0  1  0  0  0
   21.4528    7.7915    0.0000 C   0  0
   20.7354    7.3840    0.0000 C   0  0
   21.0236    5.4299    0.0000 C   0  0
   21.8485    5.4241    0.0000 C   0  0
   20.0239    7.8015    0.0000 C   0  0
    5.0000    5.0202    0.0000 O   0  0
   22.8817    7.7814    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  1
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070040

> <Synonyms>
LMPR01070040

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070040

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27039

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7254    6.2565    0.0000 C   0  0
    5.7181    5.4315    0.0000 C   0  0  2  0  0  0
    6.4288    5.0127    0.0000 C   0  0
    7.1469    5.4188    0.0000 C   0  0
    7.1543    6.2438    0.0000 C   0  0
    6.4435    6.6626    0.0000 C   0  0
    6.8624    7.3734    0.0000 C   0  0
    6.0374    7.3807    0.0000 C   0  0
    7.8578    5.0000    0.0000 C   0  0
    7.8724    6.6499    0.0000 C   0  0
    8.5831    6.2310    0.0000 C   0  0
    9.3013    6.6372    0.0000 C   0  0
   10.0120    6.2184    0.0000 C   0  0
   10.7302    6.6245    0.0000 C   0  0
   11.4410    6.2057    0.0000 C   0  0
   12.1590    6.6118    0.0000 C   0  0
   12.8698    6.1929    0.0000 C   0  0
   13.5879    6.5991    0.0000 C   0  0
   14.2987    6.1803    0.0000 C   0  0
   15.0168    6.5863    0.0000 C   0  0
   15.7276    6.1675    0.0000 C   0  0
   16.4457    6.5737    0.0000 C   0  0
   17.1565    6.1548    0.0000 C   0  0
   17.8746    6.5610    0.0000 C   0  0
   18.5854    6.1422    0.0000 C   0  0
   19.3035    6.5482    0.0000 C   0  0
   20.0143    6.1294    0.0000 C   0  0
   20.7323    6.5356    0.0000 C   0  0  1  0  0  0
    9.3086    7.4622    0.0000 C   0  0
   12.1663    7.4367    0.0000 C   0  0
   15.7203    5.3425    0.0000 C   0  0
   18.5781    5.3172    0.0000 C   0  0
   21.4431    6.1167    0.0000 C   0  0
   22.1613    6.5229    0.0000 C   0  0
   22.1686    7.3479    0.0000 C   0  0  2  0  0  0
   21.4578    7.7667    0.0000 C   0  0
   20.7397    7.3605    0.0000 C   0  0
   21.0243    5.4059    0.0000 C   0  0
   21.8492    5.3986    0.0000 C   0  0
   20.0289    7.7793    0.0000 C   0  0
    5.0000    5.0253    0.0000 O   0  0
   22.8867    7.7539    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  6
 35 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070043

> <Synonyms>
LMPR01070043

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070043

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27040

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7149    6.2382    0.0000 C   0  0
    5.7145    5.4131    0.0000 C   0  0
    6.4289    5.0003    0.0000 C   0  0
    7.1435    5.4127    0.0000 C   0  0
    7.1438    6.2377    0.0000 C   0  0
    6.4294    6.6504    0.0000 C   0  0
    6.8421    7.3647    0.0000 C   0  0
    6.0172    7.3650    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    7.8584    6.6500    0.0000 C   0  0
    8.5727    6.2373    0.0000 C   0  0
    9.2873    6.6495    0.0000 C   0  0
   10.0016    6.2368    0.0000 C   0  0
   10.7163    6.6492    0.0000 C   0  0
   11.4306    6.2365    0.0000 C   0  0
   12.1452    6.6488    0.0000 C   0  0
   12.8596    6.2361    0.0000 C   0  0
   13.5742    6.6484    0.0000 C   0  0
   14.2885    6.2357    0.0000 C   0  0
   15.0031    6.6480    0.0000 C   0  0
   15.7174    6.2353    0.0000 C   0  0
   16.4320    6.6476    0.0000 C   0  0
   17.1464    6.2349    0.0000 C   0  0
   17.8610    6.6471    0.0000 C   0  0
   18.5754    6.2345    0.0000 C   0  0
   19.2900    6.6467    0.0000 C   0  0
   20.0043    6.2340    0.0000 C   0  0
   20.7189    6.6463    0.0000 C   0  0
    9.2876    7.4747    0.0000 C   0  0
   12.1454    7.4737    0.0000 C   0  0
   15.7173    5.4102    0.0000 C   0  0
   18.5751    5.4095    0.0000 C   0  0
   21.4332    6.2336    0.0000 C   0  0
   22.1479    6.6460    0.0000 C   0  0
   22.1481    7.4709    0.0000 C   0  0  1  0  0  0
   21.4337    7.8836    0.0000 C   0  0
   20.7192    7.4714    0.0000 C   0  0
   21.0206    5.5192    0.0000 C   0  0
   21.8455    5.5191    0.0000 C   0  0
   20.0048    7.8841    0.0000 C   0  0
    5.0000    5.0008    0.0000 O   0  0
   22.8627    7.8832    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  2  0
 35 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070044

> <Synonyms>
LMPR01070044

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070044

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/1\C(=C[C@@H](O)CC1(C)C)C)/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(=CC(=O)CC2(C)C)C)\C)\C

> <MMDid>
27041

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    5.7298    7.0712    0.0000 C   0  0
    5.7195    6.2462    0.0000 C   0  0  1  0  0  0
    6.4288    5.8249    0.0000 C   0  0
    7.1484    6.2286    0.0000 C   0  0
    7.1586    7.0535    0.0000 C   0  0
    6.4493    7.4748    0.0000 C   0  0
    6.8706    8.1841    0.0000 C   0  0
    6.0457    8.1943    0.0000 C   0  0
    7.8577    5.8073    0.0000 C   0  0
    7.8781    7.4571    0.0000 C   0  0
    8.5874    7.0358    0.0000 C   0  0
    9.3069    7.4394    0.0000 C   0  0
   10.0162    7.0181    0.0000 C   0  0
   10.7358    7.4218    0.0000 C   0  0
   11.4451    7.0005    0.0000 C   0  0
   12.1646    7.4041    0.0000 C   0  0
   12.8739    6.9828    0.0000 C   0  0
   13.5934    7.3864    0.0000 C   0  0
   14.3027    6.9651    0.0000 C   0  0
   15.0222    7.3687    0.0000 C   0  0
   15.7316    6.9474    0.0000 C   0  0
   16.4511    7.3511    0.0000 C   0  0
   17.1604    6.9297    0.0000 C   0  0
   17.8800    7.3334    0.0000 C   0  0
   18.5893    6.9121    0.0000 C   0  0
   19.3088    7.3157    0.0000 C   0  0
   20.0181    6.8944    0.0000 C   0  0
   20.7377    7.2979    0.0000 C   0  0  1  0  0  0
    9.3171    8.2644    0.0000 C   0  0
   12.1748    8.2290    0.0000 C   0  0
   15.7214    6.1225    0.0000 C   0  0
   18.5791    6.0871    0.0000 C   0  0
   21.4470    6.8767    0.0000 C   0  0
   22.1665    7.2804    0.0000 C   0  0
   22.1767    8.1053    0.0000 C   0  0  1  0  0  0
   21.4674    8.5266    0.0000 C   0  0
   20.7479    8.1229    0.0000 C   0  0
   21.0256    6.1674    0.0000 C   0  0
   21.8505    6.1572    0.0000 C   0  0
   20.0386    8.5443    0.0000 C   0  0
    5.0000    5.8426    0.0000 O   0  0
    6.4186    5.0000    0.0000 O   0  0
   22.8962    8.5089    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
  3 42  2  0
 35 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070045

> <Synonyms>
LMPR01070045

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070045

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27042

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    5.6959    7.0515    0.0000 C   0  0
    5.7082    6.2266    0.0000 C   0  0  1  0  0  0
    6.4287    5.8249    0.0000 C   0  0
    7.1370    6.2481    0.0000 C   0  0
    7.1246    7.0730    0.0000 C   0  0
    6.4040    7.4747    0.0000 C   0  0
    6.8057    8.1953    0.0000 C   0  0
    5.9808    8.1829    0.0000 C   0  0
    7.8576    5.8464    0.0000 C   0  0
    7.8328    7.4961    0.0000 C   0  0
    8.5533    7.0944    0.0000 C   0  0
    9.2616    7.5176    0.0000 C   0  0
    9.9822    7.1159    0.0000 C   0  0
   10.6904    7.5391    0.0000 C   0  0
   11.4110    7.1374    0.0000 C   0  0
   12.1192    7.5606    0.0000 C   0  0
   12.8397    7.1589    0.0000 C   0  0
   13.5479    7.5820    0.0000 C   0  0
   14.2686    7.1803    0.0000 C   0  0
   14.9767    7.6034    0.0000 C   0  0
   15.6973    7.2017    0.0000 C   0  0
   16.4056    7.6250    0.0000 C   0  0
   17.1261    7.2232    0.0000 C   0  0
   17.8343    7.6464    0.0000 C   0  0
   18.5549    7.2446    0.0000 C   0  0
   19.2631    7.6678    0.0000 C   0  0
   19.9837    7.2661    0.0000 C   0  0
   20.6919    7.6892    0.0000 C   0  0  1  0  0  0
    9.2492    8.3426    0.0000 C   0  0
   12.1068    8.3854    0.0000 C   0  0
   15.7097    6.3768    0.0000 C   0  0
   18.5673    6.4197    0.0000 C   0  0
   21.4124    7.2875    0.0000 C   0  0
   22.1207    7.7107    0.0000 C   0  0
   22.1083    8.5356    0.0000 C   0  0  2  0  0  0
   21.3877    8.9374    0.0000 C   0  0
   20.6795    8.5142    0.0000 C   0  0
   21.0107    6.5669    0.0000 C   0  0
   21.8356    6.5793    0.0000 C   0  0
   19.9589    8.9159    0.0000 C   0  0
    5.0000    5.8035    0.0000 O   0  0
    6.4411    5.0000    0.0000 O   0  0
   22.8165    8.9588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  6
 12 29  1  0
 16 30  1  0
 21 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 28 37  1  0
 33 38  1  0
 33 39  1  0
 37 40  1  0
  2 41  1  1
  3 42  2  0
 35 43  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070046

> <Synonyms>
LMPR01070046

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070046

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27043

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.0000    6.2360    0.0000 C   0  0
    5.0000    5.4121    0.0000 C   0  0
    5.7120    5.0000    0.0000 C   0  0
    6.4215    5.4121    0.0000 C   0  0
    6.4215    6.2360    0.0000 C   0  0
    5.7120    6.6436    0.0000 C   0  0
    6.4215    7.0556    0.0000 C   0  0
    5.0000    7.0556    0.0000 C   0  0
    7.1357    5.0000    0.0000 C   0  0
    7.1357    6.6436    0.0000 C   0  0
    7.8453    6.2360    0.0000 C   0  0
    8.5570    6.6436    0.0000 C   0  0
    9.2689    6.2360    0.0000 C   0  0
    9.9808    6.6436    0.0000 C   0  0
   10.6928    6.2360    0.0000 C   0  0
   11.4046    6.6436    0.0000 C   0  0
   12.1164    6.2360    0.0000 C   0  0
   12.8282    6.6436    0.0000 C   0  0
   13.5401    6.2360    0.0000 C   0  0
   14.2521    6.6436    0.0000 C   0  0
   14.9640    6.2360    0.0000 C   0  0
   15.6757    6.6436    0.0000 C   0  0
   16.3876    6.2360    0.0000 C   0  0
   17.0995    6.6436    0.0000 C   0  0
   17.8114    6.2360    0.0000 C   0  0
   18.5233    6.6436    0.0000 C   0  0
   19.2350    6.2360    0.0000 C   0  0
    8.5570    7.4698    0.0000 C   0  0
   11.4046    7.4698    0.0000 C   0  0
   14.9640    5.4121    0.0000 C   0  0
   17.8114    5.4121    0.0000 C   0  0
   19.9469    6.6436    0.0000 C   0  0
   20.6588    6.2360    0.0000 O   0  0
   19.9469    7.5980    0.0000 C   0  0  1  0  0  0
   20.7710    7.5980    0.0000 C   0  0
   21.0251    8.3809    0.0000 C   0  0
   20.3566    8.8639    0.0000 C   0  0  1  0  0  0
   19.6884    8.3809    0.0000 C   0  0
   20.3566    9.6880    0.0000 O   0  0
   19.1229    7.5980    0.0000 C   0  0
   21.5950    7.5980    0.0000 C   0  0
   20.9840    6.8015    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 12 28  1  0
 16 29  1  0
 21 30  1  0
 25 31  1  0
 27 32  1  0
 32 33  2  0
 34 32  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 37 39  1  1
 34 40  1  1
 35 41  1  0
 35 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070049

> <Synonyms>
LMPR01070049

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070049

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C

> <MMDid>
27044

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    5.0000    6.6879    0.0000 C   0  0
    5.0000    5.7840    0.0000 C   0  0  1  0  0  0
    5.7795    5.3331    0.0000 C   0  0
    6.5569    5.7840    0.0000 C   0  0  1  0  0  0
    6.5569    6.6879    0.0000 C   0  0  2  0  0  0
    5.7795    7.1343    0.0000 C   0  0
    6.5569    7.5873    0.0000 C   0  0
    5.0000    7.5873    0.0000 C   0  0
    7.3408    5.3331    0.0000 C   0  0
    7.2964    7.1343    0.0000 C   0  0
    7.9872    6.7479    0.0000 C   0  0
    8.6779    7.1343    0.0000 C   0  0
    9.3687    6.7479    0.0000 C   0  0
   10.0594    7.1343    0.0000 C   0  0
   10.7500    6.7479    0.0000 C   0  0
   11.4407    7.1343    0.0000 C   0  0
   12.1315    6.7479    0.0000 C   0  0
   12.8222    7.1343    0.0000 C   0  0
   13.5130    6.7479    0.0000 C   0  0
   14.2036    7.1343    0.0000 C   0  0
   14.8944    6.7479    0.0000 C   0  0
   15.5851    7.1343    0.0000 C   0  0
   16.2759    6.7479    0.0000 C   0  0
   16.9666    7.1343    0.0000 C   0  0
   17.6572    6.7479    0.0000 C   0  0
   18.3480    7.1343    0.0000 C   0  0
   19.0387    6.7479    0.0000 C   0  0
    8.6779    7.9450    0.0000 C   0  0
   11.4407    7.9450    0.0000 C   0  0
   14.8944    5.9484    0.0000 C   0  0
   17.6572    5.9484    0.0000 C   0  0
   19.7295    7.1343    0.0000 C   0  0
   20.4202    6.7479    0.0000 O   0  0
   19.7295    8.0694    0.0000 C   0  0  1  0  0  0
   20.5290    8.0694    0.0000 C   0  0
   20.7756    8.8288    0.0000 C   0  0
   20.1270    9.2975    0.0000 C   0  0  1  0  0  0
   19.4784    8.8288    0.0000 C   0  0
   20.1270   10.0971    0.0000 O   0  0
   18.9299    8.0694    0.0000 C   0  0
   21.3285    8.0694    0.0000 C   0  0
   20.7354    7.2964    0.0000 C   0  0
    5.7795    6.2038    0.0000 O   0  0
    6.4858    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  1
  5 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 12 28  1  0
 16 29  1  0
 21 30  1  0
 25 31  1  0
 27 32  1  0
 32 33  2  0
 34 32  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 37 39  1  1
 34 40  1  1
 35 41  1  0
 35 42  1  0
  2 43  1  1
  5 43  1  1
  4 44  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070050

> <Synonyms>
LMPR01070050

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070050

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)\C=C\C=C(/C)\C=C\C(=O)[C@]3(C)C[C@@H](O)CC3(C)C

> <MMDid>
27045

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    5.7120    7.0612    0.0000 C   0  0
    5.7136    6.2361    0.0000 C   0  0  1  0  0  0
    6.4289    5.8250    0.0000 C   0  0
    7.1426    6.2389    0.0000 C   0  0
    7.1409    7.0639    0.0000 C   0  0
    6.4257    7.4750    0.0000 C   0  0
    6.8368    8.1903    0.0000 C   0  0
    6.0118    8.1887    0.0000 C   0  0
    7.8578    5.8278    0.0000 C   0  0
    8.5699    7.0667    0.0000 C   0  0
    9.2836    7.4806    0.0000 C   0  0
    9.9989    7.0694    0.0000 C   0  0
   10.7126    7.4834    0.0000 C   0  0
   11.4278    7.0723    0.0000 C   0  0
   12.1415    7.4862    0.0000 C   0  0
   12.8567    7.0750    0.0000 C   0  0
   13.5704    7.4889    0.0000 C   0  0
   14.2856    7.0778    0.0000 C   0  0
   14.9993    7.4917    0.0000 C   0  0
   15.7145    7.0806    0.0000 C   0  0
   16.4282    7.4945    0.0000 C   0  0
   17.1435    7.0834    0.0000 C   0  0
   17.8572    7.4972    0.0000 C   0  0
   18.5725    7.0862    0.0000 C   0  0
   19.2862    7.5001    0.0000 C   0  0
   20.0014    7.0889    0.0000 C   0  0
   20.7151    7.5028    0.0000 C   0  0
    9.2819    8.3056    0.0000 C   0  0
   12.1399    8.3111    0.0000 C   0  0
   15.7162    6.2556    0.0000 C   0  0
   18.5741    6.2612    0.0000 C   0  0
   21.4303    7.0917    0.0000 C   0  0
   22.1440    7.5057    0.0000 C   0  0
   22.1424    8.3306    0.0000 C   0  0  1  0  0  0
   21.4271    8.7417    0.0000 C   0  0
   20.7135    8.3279    0.0000 C   0  0
   21.0192    6.3765    0.0000 C   0  0
   21.8442    6.3781    0.0000 C   0  0
   19.9982    8.7390    0.0000 C   0  0
    7.8546    7.4778    0.0000 C   0  0
    6.4305    5.0000    0.0000 O   0  0
   21.4255    9.5667    0.0000 O   0  0
    5.0000    5.8222    0.0000 O   0  0
   22.8561    8.7445    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11 28  1  0
 15 29  1  0
 20 30  1  0
 24 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 27 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
  3 41  2  0
 35 42  2  0
  2 43  1  1
 34 44  1  1
 10 40  3  0
  5 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070051

> <Synonyms>
LMPR01070051

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070051

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
27046

> <Molecular_Formula>
C40H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.37091

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    5.7318    7.0724    0.0000 C   0  0
    5.7202    6.2474    0.0000 C   0  0  1  0  0  0
    6.4287    5.8249    0.0000 C   0  0
    7.1490    6.2274    0.0000 C   0  0
    7.1606    7.0523    0.0000 C   0  0
    6.4520    7.4748    0.0000 C   0  0
    6.8746    8.1833    0.0000 C   0  0
    6.0497    8.1950    0.0000 C   0  0
    7.8576    5.8048    0.0000 C   0  0
    8.5894    7.0321    0.0000 C   0  0
    9.3096    7.4344    0.0000 C   0  0
   10.0182    7.0119    0.0000 C   0  0
   10.7384    7.4144    0.0000 C   0  0
   11.4470    6.9919    0.0000 C   0  0
   12.1672    7.3943    0.0000 C   0  0
   12.8758    6.9717    0.0000 C   0  0
   13.5960    7.3741    0.0000 C   0  0
   14.3046    6.9516    0.0000 C   0  0
   15.0248    7.3540    0.0000 C   0  0
   15.7334    6.9315    0.0000 C   0  0
   16.4536    7.3339    0.0000 C   0  0
   17.1622    6.9114    0.0000 C   0  0
   17.8824    7.3138    0.0000 C   0  0
   18.5910    6.8913    0.0000 C   0  0
   19.3112    7.2937    0.0000 C   0  0
   20.7400    7.2735    0.0000 C   0  0
    9.3212    8.2594    0.0000 C   0  0
   12.1788    8.2192    0.0000 C   0  0
   15.7217    6.1066    0.0000 C   0  0
   18.5794    6.0664    0.0000 C   0  0
   21.4485    6.8510    0.0000 C   0  0
   22.1688    7.2534    0.0000 C   0  0
   22.1804    8.0783    0.0000 C   0  0  1  0  0  0
   21.4718    8.5008    0.0000 C   0  0
   20.7516    8.0985    0.0000 C   0  0
   21.0260    6.1424    0.0000 C   0  0
   21.8509    6.1308    0.0000 C   0  0
   20.0430    8.5210    0.0000 C   0  0
    7.8808    7.4546    0.0000 C   0  0
   20.0198    6.8712    0.0000 C   0  0
    6.4171    5.0000    0.0000 O   0  0
   21.4835    9.3258    0.0000 O   0  0
    5.0000    5.8450    0.0000 O   0  0
   22.9006    8.4807    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 11 27  1  0
 15 28  1  0
 20 29  1  0
 24 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26 35  2  0
 31 36  1  0
 31 37  1  0
 35 38  1  0
  3 41  2  0
 34 42  2  0
  2 43  1  1
 33 44  1  1
 10 39  3  0
  5 39  1  0
 25 40  3  0
 26 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070052

> <Synonyms>
LMPR01070052

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070052

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
27047

> <Molecular_Formula>
C40H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.35526

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7112    6.2311    0.0000 C   0  0
    5.7112    5.4103    0.0000 C   0  0  1  0  0  0
    6.4202    5.0000    0.0000 C   0  0
    7.1269    5.4103    0.0000 C   0  0
    7.1269    6.2311    0.0000 C   0  0
    6.4202    6.6369    0.0000 C   0  0
    7.1269    7.0472    0.0000 C   0  0
    5.7112    7.0472    0.0000 C   0  0
    7.8383    5.0000    0.0000 C   0  0
    8.5451    7.0609    0.0000 C   0  0
    9.2539    7.4690    0.0000 C   0  0
    9.9630    7.0609    0.0000 C   0  0
   10.6720    7.4690    0.0000 C   0  0
   11.3810    7.0609    0.0000 C   0  0
   12.0901    7.4690    0.0000 C   0  0
   12.7990    7.0609    0.0000 C   0  0
   13.5080    7.4690    0.0000 C   0  0
   14.2171    7.0609    0.0000 C   0  0
   14.9261    7.4690    0.0000 C   0  0
   15.6352    7.0609    0.0000 C   0  0
   16.3440    7.4690    0.0000 C   0  0
   17.0531    7.0609    0.0000 C   0  0
   17.7621    7.4690    0.0000 C   0  0
   18.4711    7.0609    0.0000 C   0  0
   19.1802    7.4690    0.0000 C   0  0
   20.7259    8.4904    0.0000 C   0  0
    9.2539    8.2897    0.0000 C   0  0
   12.0901    8.2897    0.0000 C   0  0
   15.6352    6.2311    0.0000 C   0  0
   18.4711    6.2311    0.0000 C   0  0
   21.4326    8.0731    0.0000 C   0  0
   22.1461    8.4904    0.0000 C   0  0
   22.1461    9.3111    0.0000 C   0  0  1  0  0  0
   21.4326    9.7236    0.0000 C   0  0
   20.7259    9.3111    0.0000 C   0  0
   20.7259    7.6627    0.0000 C   0  0
   22.1461    7.6627    0.0000 C   0  0
   20.0145    9.7236    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8575    9.7236    0.0000 O   0  0
    7.8383    6.6505    0.0000 C   0  0
   19.8914    7.8793    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 11 27  1  0
 15 28  1  0
 20 29  1  0
 24 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26 35  2  0
 31 36  1  0
 31 37  1  0
 35 38  1  0
  2 39  1  1
 33 40  1  1
 10 41  3  0
  5 41  1  0
 25 42  3  0
 26 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070053

> <Synonyms>
LMPR01070053

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070053

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27048

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7156    6.2386    0.0000 C   0  0
    5.7156    5.4129    0.0000 C   0  0  1  0  0  0
    6.4290    5.0000    0.0000 C   0  0
    7.1401    5.4129    0.0000 C   0  0
    7.1401    6.2386    0.0000 C   0  0
    6.4290    6.6469    0.0000 C   0  0
    7.1401    7.0598    0.0000 C   0  0
    5.7156    7.0598    0.0000 C   0  0
    7.8558    5.0000    0.0000 C   0  0
    8.5668    7.0736    0.0000 C   0  0
    9.2801    7.4841    0.0000 C   0  0
    9.9935    7.0736    0.0000 C   0  0
   10.7069    7.4841    0.0000 C   0  0
   11.4202    7.0736    0.0000 C   0  0
   12.1337    7.4841    0.0000 C   0  0
   12.8469    7.0736    0.0000 C   0  0
   13.5603    7.4841    0.0000 C   0  0
   14.2736    7.0736    0.0000 C   0  0
   14.9871    7.4841    0.0000 C   0  0
   15.7005    7.0736    0.0000 C   0  0
   16.4137    7.4841    0.0000 C   0  0
   17.1270    7.0736    0.0000 C   0  0
   17.8405    7.4841    0.0000 C   0  0
   18.5539    7.0736    0.0000 C   0  0
   19.2673    7.4841    0.0000 C   0  0
   19.9805    7.0736    0.0000 C   0  0
   20.6939    7.4841    0.0000 C   0  0
    9.2801    8.3099    0.0000 C   0  0
   12.1337    8.3099    0.0000 C   0  0
   15.7005    6.2386    0.0000 C   0  0
   18.5539    6.2386    0.0000 C   0  0
   21.4050    7.0736    0.0000 C   0  0
   22.1230    7.4841    0.0000 C   0  0
   22.1230    8.3099    0.0000 C   0  0  1  0  0  0
   21.4050    8.7251    0.0000 C   0  0
   20.6939    8.3099    0.0000 C   0  0
   20.6939    6.6469    0.0000 C   0  0
   22.1230    6.6469    0.0000 C   0  0
   19.9805    8.7251    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8386    8.7251    0.0000 O   0  0
    7.8558    6.6607    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11 28  1  0
 15 29  1  0
 20 30  1  0
 24 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 27 36  2  0
 32 37  1  0
 32 38  1  0
 36 39  1  0
  2 40  1  1
 34 41  1  1
 10 42  3  0
  5 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070054

> <Synonyms>
LMPR01070054

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070054

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27049

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 45 47  0  0  0  0            999 V2000
    7.1375    6.2363    0.0000 C   0  0  2  0  0  0
    7.8568    7.4727    0.0000 C   0  0
    8.5760    7.8886    0.0000 C   0  0
    9.2953    7.4727    0.0000 C   0  0
   10.0146    7.8886    0.0000 C   0  0
   10.7338    7.4727    0.0000 C   0  0
   11.4531    7.8886    0.0000 C   0  0
   12.1724    7.4727    0.0000 C   0  0
   12.8916    7.8886    0.0000 C   0  0
   13.6109    7.4727    0.0000 C   0  0
   14.3302    7.8886    0.0000 C   0  0
   15.0494    7.4727    0.0000 C   0  0
   15.7687    7.8886    0.0000 C   0  0
   16.4879    7.4727    0.0000 C   0  0
   17.2071    7.8886    0.0000 C   0  0
   20.0582    8.7032    0.0000 C   0  0
    8.5760    8.7205    0.0000 C   0  0
   11.4531    8.7205    0.0000 C   0  0
   15.0494    6.6407    0.0000 C   0  0
   17.9264    6.6407    0.0000 C   0  0
    6.4241    6.6465    0.0000 C   0  0
    5.7106    6.2363    0.0000 C   0  0
    5.7106    5.4131    0.0000 C   0  0  1  0  0  0
    6.4241    5.0000    0.0000 C   0  0
    7.1375    5.4131    0.0000 C   0  0  1  0  0  0
   20.7716    8.2930    0.0000 C   0  0
   21.4794    8.7032    0.0000 C   0  0
   21.4794    9.5206    0.0000 C   0  0  1  0  0  0
   20.7716    9.9279    0.0000 C   0  0
   20.0582    9.5206    0.0000 C   0  0  2  0  0  0
    5.7134    7.0567    0.0000 C   0  0
   21.4823    7.8828    0.0000 C   0  0
    7.1347    7.0567    0.0000 C   0  0
   20.0611    7.8828    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
    7.8568    6.6523    0.0000 C   0  0
    7.1462    7.8828    0.0000 O   0  0
    7.8481    5.8261    0.0000 O   0  0
    7.8481    5.0029    0.0000 C   0  0
   19.3476    8.2930    0.0000 C   0  0
   18.6370    7.8828    0.0000 C   0  0
   22.1900    9.9308    0.0000 O   0  0
   17.9264    7.4727    0.0000 C   0  0
   20.0582   10.3410    0.0000 C   0  0
   19.3476    9.9308    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  3 17  1  0
  7 18  1  0
 12 19  1  0
 21  1  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  1  1  0
 26 16  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 30  1  0
 21 31  1  0
 26 32  1  0
 21 33  1  0
 26 34  1  0
 23 35  1  1
  2 36  1  0
 37  2  2  0
  1 38  1  6
 25 38  1  6
  1 36  1  1
 25 39  1  1
 16 40  2  0
 40 41  2  0
 28 42  1  1
 41 43  1  1
 15 43  2  0
 20 43  1  0
 30 44  1  1
 30 45  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070055

> <Synonyms>
LMPR01070055

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070055

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O

> <MMDid>
27050

> <Molecular_Formula>
C40H56O5

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.412775

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    7.1385    8.7122    0.0000 C   0  0  2  0  0  0
    7.8582    9.9492    0.0000 C   0  0
    8.5777   10.3653    0.0000 C   0  0
    9.2973    9.9492    0.0000 C   0  0
   10.0169   10.3653    0.0000 C   0  0
   10.7365    9.9492    0.0000 C   0  0
   11.4561   10.3653    0.0000 C   0  0
   12.1756    9.9492    0.0000 C   0  0
   12.8953   10.3653    0.0000 C   0  0
   13.6149    9.9492    0.0000 C   0  0
   14.3344   10.3653    0.0000 C   0  0
   15.0540    9.9492    0.0000 C   0  0
   15.7737   10.3653    0.0000 C   0  0
   16.4932    9.9492    0.0000 C   0  0
   17.2128   10.3653    0.0000 C   0  0
   20.0651   11.1803    0.0000 C   0  0
    8.5777   11.1976    0.0000 C   0  0
   11.4561   11.1976    0.0000 C   0  0
   15.0540    9.1168    0.0000 C   0  0
   17.9324    9.1168    0.0000 C   0  0
   18.6455    8.7051    0.0000 O   0  0
   18.6455    7.8818    0.0000 C   0  0
   17.9324    7.4701    0.0000 O   0  0
   19.3585    7.4701    0.0000 C   0  0
   19.3585    6.6467    0.0000 C   0  0
   18.6455    6.2350    0.0000 C   0  0
   18.6455    5.4117    0.0000 C   0  0
   17.9324    5.0000    0.0000 C   0  0
    6.4248    9.1226    0.0000 C   0  0
    5.7109    8.7122    0.0000 C   0  0
    5.7109    7.8886    0.0000 C   0  0  1  0  0  0
    6.4248    7.4754    0.0000 C   0  0
    7.1385    7.8886    0.0000 C   0  0  1  0  0  0
   20.7790   10.7699    0.0000 C   0  0
   21.4870   11.1803    0.0000 C   0  0
   21.4870   11.9981    0.0000 C   0  0  1  0  0  0
   20.7790   12.4056    0.0000 C   0  0
   20.0651   11.9981    0.0000 C   0  0  2  0  0  0
    5.7138    9.5330    0.0000 C   0  0
   21.4899   10.3595    0.0000 C   0  0
    7.1356    9.5330    0.0000 C   0  0
   20.0680   10.3595    0.0000 C   0  0
    5.0000    7.4782    0.0000 O   0  0
    7.8582    9.1284    0.0000 C   0  0
    7.1472   10.3595    0.0000 O   0  0
    7.8494    8.3019    0.0000 O   0  0
    7.8494    7.4782    0.0000 C   0  0
   19.3542   10.7699    0.0000 C   0  0
   18.6433   10.3595    0.0000 C   0  0
   22.1979   12.4085    0.0000 O   0  0
   22.9110   11.9968    0.0000 C   0  0
   22.9110   11.1734    0.0000 O   0  0
   23.6240   12.4085    0.0000 C   0  0
   17.9324    9.9492    0.0000 C   0  0
   20.0651   12.8188    0.0000 C   0  0
   19.3542   12.4085    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  3 17  1  0
  7 18  1  0
 12 19  1  0
 29  1  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  1  1  0
 34 16  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 16 38  1  0
 29 39  1  0
 34 40  1  0
 29 41  1  0
 34 42  1  0
 31 43  1  1
  2 44  1  0
 45  2  2  0
  1 46  1  0
 33 46  1  0
  1 44  1  1
 33 47  1  1
 16 48  2  0
 48 49  2  0
 36 50  1  1
 49 54  1  0
 15 54  2  0
 20 54  1  0
 38 55  1  1
 38 56  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070056

> <Synonyms>
LMPR01070056

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070056

> <Canonical_Smiles>
CCCCCC(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C)\C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C

> <MMDid>
27051

> <Molecular_Formula>
C48H68O8

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.49142

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    7.1384    8.7119    0.0000 C   0  0  2  0  0  0
    7.8579    9.9486    0.0000 C   0  0
    8.5774   10.3647    0.0000 C   0  0
    9.2969    9.9486    0.0000 C   0  0
   10.0164   10.3647    0.0000 C   0  0
   10.7359    9.9486    0.0000 C   0  0
   11.4555   10.3647    0.0000 C   0  0
   12.1750    9.9486    0.0000 C   0  0
   12.8945   10.3647    0.0000 C   0  0
   13.6140    9.9486    0.0000 C   0  0
   14.3336   10.3647    0.0000 C   0  0
   15.0530    9.9486    0.0000 C   0  0
   15.7725   10.3647    0.0000 C   0  0
   16.4921    9.9486    0.0000 C   0  0
   17.2116   10.3647    0.0000 C   0  0
   20.0637   11.1797    0.0000 C   0  0
    8.5774   11.1970    0.0000 C   0  0
   11.4555   11.1970    0.0000 C   0  0
   15.0530    9.1164    0.0000 C   0  0
   17.9311    9.1164    0.0000 C   0  0
   18.6441    8.7048    0.0000 O   0  0
   18.6441    7.8815    0.0000 C   0  0
   17.9311    7.4699    0.0000 O   0  0
   19.3571    7.4699    0.0000 C   0  0
   19.3571    6.6466    0.0000 C   0  0
   18.6441    6.2349    0.0000 C   0  0
   18.6441    5.4116    0.0000 C   0  0
   17.9311    5.0000    0.0000 C   0  0
    6.4246    9.1222    0.0000 C   0  0
    5.7109    8.7119    0.0000 C   0  0
    5.7109    7.8883    0.0000 C   0  0  1  0  0  0
    6.4246    7.4751    0.0000 C   0  0
    7.1384    7.8883    0.0000 C   0  0  1  0  0  0
   20.7774   10.7693    0.0000 C   0  0
   21.4853   11.1797    0.0000 C   0  0
   21.4853   11.9974    0.0000 C   0  0  1  0  0  0
   20.7774   12.4048    0.0000 C   0  0
   20.0637   11.9974    0.0000 C   0  0  2  0  0  0
    5.7138    9.5325    0.0000 C   0  0
   21.4883   10.3590    0.0000 C   0  0
    7.1355    9.5325    0.0000 C   0  0
   20.0665   10.3590    0.0000 C   0  0
    5.0000    7.4781    0.0000 O   0  0
    7.8579    9.1279    0.0000 C   0  0
    7.1470   10.3590    0.0000 O   0  0
    7.8492    8.3016    0.0000 O   0  0
    7.8492    7.4781    0.0000 C   0  0
   19.3528   10.7693    0.0000 C   0  0
   18.6420   10.3590    0.0000 C   0  0
   22.1962   12.4076    0.0000 O   0  0
   17.9311    9.9486    0.0000 C   0  0
   20.0637   12.8180    0.0000 C   0  0
   19.3528   12.4076    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  3 17  1  0
  7 18  1  0
 12 19  1  0
 29  1  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  1  1  0
 34 16  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 16 38  1  0
 29 39  1  0
 34 40  1  0
 29 41  1  0
 34 42  1  0
 31 43  1  1
  2 44  1  0
 45  2  2  0
  1 46  1  0
 33 46  1  0
  1 44  1  1
 33 47  1  1
 16 48  2  0
 48 49  2  0
 36 50  1  1
 49 51  1  0
 15 51  2  0
 20 51  1  0
 38 52  1  1
 38 53  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070057

> <Synonyms>
LMPR01070057

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070057

> <Canonical_Smiles>
CCCCCC(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C)\C=C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O

> <MMDid>
27052

> <Molecular_Formula>
C46H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.480855

$$$$

  SciTegic01210910592D

 52 53  0  0  0  0            999 V2000
    8.6609   10.2679    0.0000 C   0  0
    9.3629    9.8639    0.0000 C   0  0
   10.0649   10.2679    0.0000 C   0  0
   10.7669    9.8639    0.0000 C   0  0
   11.4689   10.2679    0.0000 C   0  0
   12.1707    9.8639    0.0000 C   0  0
   12.8727   10.2679    0.0000 C   0  0
   13.5747    9.8639    0.0000 C   0  0
   14.2767   10.2679    0.0000 C   0  0
   14.9787    9.8639    0.0000 C   0  0
   15.6805   10.2679    0.0000 C   0  0
   16.3824    9.8639    0.0000 C   0  0
   17.0844   10.2679    0.0000 C   0  0
   17.7865    9.8639    0.0000 C   0  0
   18.4885   10.2679    0.0000 C   0  0
   20.0187   11.2790    0.0000 C   0  0
    8.6609   11.0804    0.0000 C   0  0
   11.4689   11.0804    0.0000 C   0  0
   14.9787    9.0513    0.0000 C   0  0
   17.7865    9.0513    0.0000 C   0  0
   18.4881    8.6461    0.0000 O   0  0
   18.4881    7.8359    0.0000 C   0  0
   17.7865    7.4308    0.0000 O   0  0
   20.5933    5.0000    0.0000 C   0  0
   19.8916    5.4051    0.0000 C   0  0
   19.8916    6.2154    0.0000 C   0  0
   19.1899    6.6205    0.0000 C   0  0
   19.1899    7.4308    0.0000 C   0  0
   20.7184   10.8660    0.0000 C   0  0
   21.4248   11.2790    0.0000 C   0  0
   21.4248   12.0915    0.0000 C   0  0  1  0  0  0
   20.7184   12.5001    0.0000 C   0  0
   20.0187   12.0915    0.0000 C   0  0
   20.0187   10.4597    0.0000 C   0  0
   21.4248   10.4597    0.0000 C   0  0
   19.3144   12.5001    0.0000 C   0  0
   22.1291   12.5001    0.0000 O   0  0
   19.1926   10.6741    0.0000 C   0  0
    7.8101    9.0039    0.0000 C   0  0
    7.8101    9.8164    0.0000 C   0  0
    7.1148   10.2227    0.0000 O   0  0
    7.1148    8.5976    0.0000 C   0  0  2  0  0  0
    6.3994    9.0039    0.0000 C   0  0
    5.7041    8.5976    0.0000 C   0  0
    5.7041    7.7874    0.0000 C   0  0
    6.3994    7.3877    0.0000 C   0  0
    7.1148    7.7874    0.0000 C   0  0  1  0  0  0
    7.1148    9.4011    0.0000 C   0  0
    5.7041    9.4011    0.0000 C   0  0
    7.8101    7.3877    0.0000 C   0  0
    5.0000    7.3877    0.0000 O   0  0
    8.1960    8.0875    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  1 17  1  0
  5 18  1  0
 10 19  1  0
 14 20  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 16 33  2  0
 29 34  1  0
 29 35  1  0
 33 36  1  0
 31 37  1  1
 15 38  3  0
 16 38  1  0
 39 40  1  0
 40 41  2  0
 42 39  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 42 47  1  0
 43 48  1  0
 43 49  1  0
 47 50  1  6
  1 40  1  0
 45 51  2  0
 42 52  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070058

> <Synonyms>
LMPR01070058

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070058

> <Canonical_Smiles>
CCCCCC(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27053

> <Molecular_Formula>
C46H64O6

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.47029

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    7.1384    7.4770    0.0000 C   0  0  2  0  0  0
    7.8580    8.7139    0.0000 C   0  0
    8.5774    9.1300    0.0000 C   0  0
    9.2970    8.7139    0.0000 C   0  0
   10.0166    9.1300    0.0000 C   0  0
   10.7361    8.7139    0.0000 C   0  0
   11.4556    9.1300    0.0000 C   0  0
   12.1751    8.7139    0.0000 C   0  0
   12.8947    9.1300    0.0000 C   0  0
   13.6143    8.7139    0.0000 C   0  0
   14.3338    9.1300    0.0000 C   0  0
   15.0533    8.7139    0.0000 C   0  0
   15.7729    9.1300    0.0000 C   0  0
   16.4924    8.7139    0.0000 C   0  0
   17.2120    9.1300    0.0000 C   0  0
   20.0641    9.9449    0.0000 C   0  0
    8.5774    9.9622    0.0000 C   0  0
   11.4556    9.9622    0.0000 C   0  0
   15.0533    7.8816    0.0000 C   0  0
   17.9315    7.8816    0.0000 C   0  0
   18.6445    7.4699    0.0000 O   0  0
   18.6445    6.6466    0.0000 C   0  0
   17.9315    6.2350    0.0000 O   0  0
   19.3575    6.2350    0.0000 C   0  0
   19.3575    5.4117    0.0000 C   0  0
   20.0705    5.0000    0.0000 C   0  0
    6.4247    7.8873    0.0000 C   0  0
    5.7108    7.4770    0.0000 C   0  0
    5.7108    6.6535    0.0000 C   0  0  1  0  0  0
    6.4247    6.2402    0.0000 C   0  0
    7.1384    6.6535    0.0000 C   0  0  1  0  0  0
   20.7779    9.5345    0.0000 C   0  0
   21.4859    9.9449    0.0000 C   0  0
   21.4859   10.7627    0.0000 C   0  0  1  0  0  0
   20.7779   11.1701    0.0000 C   0  0
   20.0641   10.7627    0.0000 C   0  0  2  0  0  0
    5.7137    8.2978    0.0000 C   0  0
   21.4887    9.1242    0.0000 C   0  0
    7.1355    8.2978    0.0000 C   0  0
   20.0670    9.1242    0.0000 C   0  0
    5.0000    6.2431    0.0000 O   0  0
    7.8580    7.8932    0.0000 C   0  0
    7.1470    9.1242    0.0000 O   0  0
    7.8492    7.0667    0.0000 O   0  0
    7.8492    6.2431    0.0000 C   0  0
   19.3532    9.5345    0.0000 C   0  0
   18.6424    9.1242    0.0000 C   0  0
   22.1967   11.1730    0.0000 O   0  0
   22.9098   10.7613    0.0000 C   0  0
   22.9098    9.9380    0.0000 O   0  0
   23.6228   11.1730    0.0000 C   0  0
   17.9315    8.7139    0.0000 C   0  0
   20.0641   11.5833    0.0000 C   0  0
   19.3532   11.1730    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  3 17  1  0
  7 18  1  0
 12 19  1  0
 27  1  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  1  1  0
 32 16  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 16 36  1  0
 27 37  1  0
 32 38  1  0
 27 39  1  0
 32 40  1  0
 29 41  1  1
  2 42  1  0
 43  2  2  0
  1 44  1  0
 31 44  1  0
  1 42  1  1
 31 45  1  1
 16 46  2  0
 46 47  2  0
 34 48  1  1
 47 52  1  0
 15 52  2  0
 20 52  1  0
 36 53  1  1
 36 54  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
M  RAD  1  46   2
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070059

> <Synonyms>
LMPR01070059

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070059

> <Canonical_Smiles>
CCCC(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C)\C=[C]=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C

> <MMDid>
27054

> <Molecular_Formula>
C46H64O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.46012

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    8.5366    5.8175    0.0000 C   0  0  2  0  0  0
    8.5366    5.0000    0.0000 C   0  0
    9.2881    5.5042    0.0000 O   0  0
    7.1195    5.8175    0.0000 C   0  0  2  0  0  0
    6.4134    5.4087    0.0000 O   0  0
    5.7067    6.6328    0.0000 O   0  0
    5.7067    5.8168    0.0000 C   0  0
    5.0000    5.4087    0.0000 C   0  0
    7.8327    7.0484    0.0000 C   0  0
    7.1195    7.4594    0.0000 C   0  0
    8.5524    7.4344    0.0000 C   0  0
    8.5366    6.6350    0.0000 C   0  0
    7.8167    5.4293    0.0000 C   0  0
    7.1195    6.6350    0.0000 C   0  0
   10.0013    7.3958    0.0000 C   0  0
   10.7166    7.7818    0.0000 C   0  0
   10.7166    8.5993    0.0000 C   0  0
   11.4250    7.3730    0.0000 C   0  0
   12.1313    7.7818    0.0000 C   0  0
   12.8376    7.3730    0.0000 C   0  0
   13.5438    7.7818    0.0000 C   0  0
   14.2499    7.3730    0.0000 C   0  0
   14.9562    7.7818    0.0000 C   0  0
   15.6625    7.3730    0.0000 C   0  0
   16.3687    7.7818    0.0000 C   0  0
   17.0750    7.3730    0.0000 C   0  0
   17.7811    7.7818    0.0000 C   0  0
   18.4873    7.3730    0.0000 C   0  0
   19.1936    7.7818    0.0000 C   0  0
   19.8998    7.3730    0.0000 C   0  0
   20.6062    7.7818    0.0000 C   0  0
   13.5438    8.5993    0.0000 C   0  0
   17.0750    6.5555    0.0000 C   0  0
   19.8998    6.5555    0.0000 C   0  0
   21.9822    7.7613    0.0000 C   0  0  1  0  0  0
   22.6907    7.3526    0.0000 C   0  0
   23.3970    7.7613    0.0000 C   0  0
   23.3970    8.5765    0.0000 C   0  0  1  0  0  0
   22.6907    8.9832    0.0000 C   0  0
   21.9822    8.5765    0.0000 C   0  0  2  0  0  0
   23.3970    6.9438    0.0000 C   0  0
   21.9822    6.9438    0.0000 C   0  0
   21.4030    9.1557    0.0000 C   0  0
   24.2576    9.0740    0.0000 O   0  0
   21.1238    8.2315    0.0000 O   0  0
   21.3122    7.3730    0.0000 C   0  0
    9.3048    7.0052    0.0000 C   0  0
  1  2  1  1
  1  3  1  6
  4  5  1  1
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  4 13  1  0
  4 14  1  0
  9 14  1  0
  9 12  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 21 32  1  0
 26 33  1  0
 30 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 40 43  1  1
 38 44  1  1
 40 45  1  0
 35 45  1  0
 31 46  2  0
 35 46  1  1
 15 47  2  0
 12 47  2  0
  5  7  1  0
  6  7  2  0
  7  8  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070061

> <Synonyms>
LMPR01070061

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070061

> <Canonical_Smiles>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)\C)\C)[C@](C)(O)C1

> <MMDid>
27055

> <Molecular_Formula>
C42H58O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.428425

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
   19.8880    7.2122    0.0000 C   0  0  1  0  0  0
   19.1984    6.7786    0.0000 C   0  0
   20.5719    6.7786    0.0000 C   0  0
    6.4163    6.7786    0.0000 C   0  0  1  0  0  0
    5.7094    6.3676    0.0000 O   0  0
   21.3016    7.1319    0.0000 C   0  0
    5.0000    5.9624    0.0000 C   0  0  2  0  0  0
    5.7094    5.5488    0.0000 C   0  0
    6.4163    5.9624    0.0000 C   0  0  2  0  0  0
    5.7094    7.2122    0.0000 C   0  0
    5.0000    6.7786    0.0000 C   0  0
    9.2492    6.7786    0.0000 C   0  0
    9.9560    7.1864    0.0000 C   0  0
    7.1375    7.1664    0.0000 C   0  0
    7.8326    6.7786    0.0000 C   0  0
    8.5395    7.1864    0.0000 C   0  0
   10.6655    6.7786    0.0000 C   0  0
   11.3723    7.1864    0.0000 C   0  0
   12.0820    6.7786    0.0000 C   0  0
   12.7886    7.1864    0.0000 C   0  0
   13.4955    6.7786    0.0000 C   0  0
   14.2052    7.1864    0.0000 C   0  0
   14.9120    6.7786    0.0000 C   0  0
   15.6215    7.1864    0.0000 C   0  0
   16.3283    6.7786    0.0000 C   0  0
    5.1894    7.8387    0.0000 C   0  0
    6.2152    7.8387    0.0000 C   0  0
    7.2035    5.7613    0.0000 C   0  0
    8.5395    8.0052    0.0000 C   0  0
   11.3723    8.0052    0.0000 C   0  0
   14.9120    5.9624    0.0000 C   0  0
   17.0753    7.1864    0.0000 C   0  0
   17.7822    6.7786    0.0000 C   0  0
   18.4916    7.1864    0.0000 C   0  0
   17.7822    5.9624    0.0000 C   0  0
   21.3016    7.9478    0.0000 C   0  0  1  0  0  0
   20.5719    8.3960    0.0000 C   0  0
   19.8880    8.0283    0.0000 C   0  0  2  0  0  0
   21.1809    6.2269    0.0000 C   0  0
   20.0144    6.1609    0.0000 C   0  0
    6.4163    5.0000    0.0000 O   0  0
   20.5948    7.5400    0.0000 O   0  0
   19.1811    8.4362    0.0000 C   0  0
   19.8880    9.0855    0.0000 O   0  0
  1  3  1  0
  4  5  1  1
  3  6  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
  4 14  1  6
 15 16  1  0
 12 16  2  0
 14 15  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 10 26  1  0
 10 27  1  0
  9 28  1  1
 16 29  1  0
 18 30  1  0
 23 31  1  0
 32 33  2  0
 33 34  1  0
  2 34  2  0
 33 35  1  0
  6 36  1  0
 36 37  1  0
 37 38  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  7  5  1  1
  9 41  1  6
 36 42  1  1
  1 42  1  1
 38 43  1  1
 38 44  1  6
  1  2  1  6
 32 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070063

> <Synonyms>
LMPR01070063

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070063

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)\C=C\C=C(/C)\C=C\[C@@]34O[C@@H](CC3(C)C)C[C@@]4(C)O

> <MMDid>
27056

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    7.1348    6.2347    0.0000 C   0  0
    7.8531    6.6502    0.0000 C   0  0
    8.5714    6.2347    0.0000 C   0  0
    9.2897    6.6502    0.0000 C   0  0
   10.0081    6.2347    0.0000 C   0  0
   10.7264    6.6502    0.0000 C   0  0
   11.4447    6.2347    0.0000 C   0  0
   12.1631    6.6502    0.0000 C   0  0
   12.8814    6.2347    0.0000 C   0  0
   13.5997    6.6502    0.0000 C   0  0
   14.3181    6.2347    0.0000 C   0  0
   15.0363    6.6502    0.0000 C   0  0
   15.7547    6.2347    0.0000 C   0  0
   16.4730    6.6502    0.0000 C   0  0
   17.1913    6.2347    0.0000 C   0  0
   17.9097    6.6502    0.0000 C   0  0
   18.6280    6.2347    0.0000 C   0  0
   19.3463    6.6502    0.0000 C   0  0
   20.0647    6.2347    0.0000 C   0  0
   20.7830    6.6502    0.0000 C   0  0  1  0  0  0
    9.2897    7.4810    0.0000 C   0  0
   12.1631    7.4810    0.0000 C   0  0
   15.7547    5.4039    0.0000 C   0  0
   18.6280    5.4039    0.0000 C   0  0
    6.4222    6.6444    0.0000 C   0  0
    5.7097    6.2347    0.0000 C   0  0
    5.7097    5.4126    0.0000 C   0  0  1  0  0  0
    6.4222    5.0000    0.0000 C   0  0
    7.1348    5.4126    0.0000 C   0  0
   21.4955    6.2405    0.0000 C   0  0
   22.2023    6.6502    0.0000 C   0  0
   22.2023    7.4666    0.0000 C   0  0  1  0  0  0
   21.4955    7.8733    0.0000 C   0  0
   20.7830    7.4666    0.0000 C   0  0  2  0  0  0
    7.8445    5.0029    0.0000 C   0  0
    5.7125    7.0540    0.0000 C   0  0
   22.2052    5.8308    0.0000 C   0  0
    7.1319    7.0540    0.0000 C   0  0
   20.7859    5.8308    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   20.7830    8.2859    0.0000 C   0  0
   21.4926    7.0569    0.0000 O   0  0
   20.0733    7.8762    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 34  1  0
 29 35  1  0
 25 36  1  0
 30 37  1  0
 25 38  1  0
 30 39  1  0
 27 40  1  1
 34 41  1  1
 32 42  1  1
 20 42  1  1
 34 43  1  6
 20 19  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070064

> <Synonyms>
LMPR01070064

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070064

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C

> <MMDid>
27057

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    7.1357    6.2353    0.0000 C   0  0  2  0  0  0
    7.8543    6.6509    0.0000 C   0  0
    8.5731    6.2353    0.0000 C   0  0
    9.2917    6.6509    0.0000 C   0  0
   10.0103    6.2353    0.0000 C   0  0
   10.7290    6.6509    0.0000 C   0  0
   11.4477    6.2353    0.0000 C   0  0
   12.1663    6.6509    0.0000 C   0  0
   12.8849    6.2353    0.0000 C   0  0
   13.6037    6.6509    0.0000 C   0  0
   14.3223    6.2353    0.0000 C   0  0
   15.0409    6.6509    0.0000 C   0  0
   15.7596    6.2353    0.0000 C   0  0
   16.4783    6.6509    0.0000 C   0  0
   17.1969    6.2353    0.0000 C   0  0
   17.9155    6.6509    0.0000 C   0  0
   18.6343    6.2353    0.0000 C   0  0
   19.3529    6.6509    0.0000 C   0  0
   20.0715    6.2353    0.0000 C   0  0
   20.7901    6.6509    0.0000 C   0  0  1  0  0  0
    9.2917    7.4821    0.0000 C   0  0
   12.1663    7.4821    0.0000 C   0  0
   15.7596    5.4040    0.0000 C   0  0
   18.6343    5.4040    0.0000 C   0  0
    6.4229    6.6451    0.0000 C   0  0
    5.7100    6.2353    0.0000 C   0  0
    5.7100    5.4127    0.0000 C   0  0  1  0  0  0
    6.4229    5.0000    0.0000 C   0  0
    7.1357    5.4127    0.0000 C   0  0  2  0  0  0
   21.5031    6.2411    0.0000 C   0  0
   22.2102    6.6509    0.0000 C   0  0
   22.2102    7.4677    0.0000 C   0  0  1  0  0  0
   21.5031    7.8746    0.0000 C   0  0
   20.7901    7.4677    0.0000 C   0  0  2  0  0  0
    5.7129    7.0549    0.0000 C   0  0
   22.2131    5.8312    0.0000 C   0  0
    7.1328    7.0549    0.0000 C   0  0
   20.7930    5.8312    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   20.7901    8.2873    0.0000 C   0  0
   21.5002    7.0578    0.0000 O   0  0
   20.0802    7.8775    0.0000 O   0  0
    7.8428    5.0029    0.0000 C   0  0
    7.8428    5.8226    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  1  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 34  1  0
 25 35  1  0
 30 36  1  0
 25 37  1  0
 30 38  1  0
 27 39  1  1
 34 40  1  1
 32 41  1  1
 20 41  1  1
 34 42  1  6
 20 19  1  6
 29 43  1  1
 29 44  1  6
  1 44  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070065

> <Synonyms>
LMPR01070065

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070065

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C\[C@@]34O[C@@H](CC3(C)C)C[C@@]4(C)O

> <MMDid>
27058

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    9.9644    7.1310    0.0000 C   0  0
   10.6688    7.5572    0.0000 C   0  0
    9.2431    7.5279    0.0000 C   0  0
   11.3900    7.1603    0.0000 C   0  0
   12.0944    7.5865    0.0000 C   0  0
   12.8157    7.1897    0.0000 C   0  0
   13.5200    7.6159    0.0000 C   0  0
   14.2413    7.2189    0.0000 C   0  0
   14.9457    7.6451    0.0000 C   0  0
   15.6670    7.2483    0.0000 C   0  0
   16.3713    7.6744    0.0000 C   0  0
   17.0926    7.2775    0.0000 C   0  0
    9.2262    8.3510    0.0000 C   0  0
   12.0775    8.4096    0.0000 C   0  0
   15.6838    6.4252    0.0000 C   0  0
   17.7970    7.7037    0.0000 C   0  0
   18.5182    7.3068    0.0000 C   0  0
   19.2226    7.7331    0.0000 C   0  0
   18.5351    6.4837    0.0000 C   0  0
    8.5388    7.1017    0.0000 C   0  0
    7.8174    7.4986    0.0000 C   0  0
    7.1131    7.0725    0.0000 C   0  0
    6.3918    7.4693    0.0000 C   0  0
    5.6875    7.0431    0.0000 C   0  0
    5.7044    6.2200    0.0000 C   0  0  1  0  0  0
    6.4257    5.8231    0.0000 C   0  0
    7.1300    6.2493    0.0000 C   0  0
    6.7887    8.1906    0.0000 C   0  0
    5.9656    8.1737    0.0000 C   0  0
    7.8513    5.8524    0.0000 C   0  0
   19.9439    7.3361    0.0000 C   0  0
   20.6483    7.7623    0.0000 C   0  0
   21.3695    7.3654    0.0000 C   0  0  1  0  0  0
   21.4723    6.5487    0.0000 C   0  0
   22.2810    6.3940    0.0000 C   0  0  1  0  0  0
   22.6779    7.1153    0.0000 C   0  0
   22.1145    7.7157    0.0000 C   0  0
   21.7643    8.4607    0.0000 C   0  0
   22.7149    8.2790    0.0000 C   0  0
   21.4128    8.2672    0.0000 C   0  0
    5.0000    5.7938    0.0000 O   0  0
    6.4426    5.0000    0.0000 O   0  0
   19.2057    8.5561    0.0000 O   0  0
   20.6313    8.5855    0.0000 O   0  0
   22.7072    5.6897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 41  1  1
 27 30  1  0
 26 42  2  0
 18 31  2  0
 31 32  1  0
 18 43  1  0
 32 44  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 37  1  0
 33 32  1  6
 37 38  1  0
 37 39  1  0
 35 45  1  1
 33 40  1  1
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070066

> <Synonyms>
LMPR01070066

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070066

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]1(C)C[C@H](O)CC1(C)C)/O)\C=C\C=C(/C)\C#CC2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
27059

> <Molecular_Formula>
C40H52O5

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.381475

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    6.3932    7.4131    0.0000 C   0  0
    5.6966    7.0109    0.0000 C   0  0
    5.6966    6.2065    0.0000 C   0  0  1  0  0  0
    6.3932    5.8044    0.0000 C   0  0  2  0  0  0
    7.0898    6.2065    0.0000 C   0  0
    7.0898    7.0109    0.0000 C   0  0
    6.7954    8.1097    0.0000 C   0  0
    5.9911    8.1097    0.0000 C   0  0
    7.7864    5.8044    0.0000 C   0  0
    7.7864    7.4131    0.0000 C   0  0
    8.4830    7.0109    0.0000 C   0  0
    9.1796    7.4131    0.0000 C   0  0
    9.8762    7.0109    0.0000 C   0  0
   10.5728    7.4131    0.0000 C   0  0
   11.2694    7.0109    0.0000 C   0  0
   11.9660    7.4131    0.0000 C   0  0
   12.6626    7.0109    0.0000 C   0  0
   13.3592    7.4131    0.0000 C   0  0
   14.0558    7.0109    0.0000 C   0  0
   14.7524    7.4131    0.0000 C   0  0
   15.4490    7.0109    0.0000 C   0  0
   16.1456    7.4131    0.0000 C   0  0
   16.8421    7.0109    0.0000 C   0  0
   17.5388    7.4131    0.0000 C   0  0
   18.2354    7.0109    0.0000 C   0  0
   18.9320    7.4131    0.0000 C   0  0
   19.6285    7.0109    0.0000 C   0  0
   20.3252    7.4131    0.0000 C   0  0
   21.0218    7.0109    0.0000 C   0  0  1  0  0  0
    9.1796    8.2174    0.0000 C   0  0
   11.9660    8.2174    0.0000 C   0  0
   15.4490    6.2065    0.0000 C   0  0
   18.2354    6.2065    0.0000 C   0  0
   21.1058    6.2110    0.0000 C   0  0
   21.8927    6.0437    0.0000 C   0  0
   22.2948    6.7403    0.0000 C   0  0  1  0  0  0
   21.7566    7.3381    0.0000 C   0  0
   20.3059    6.1269    0.0000 C   0  0
   21.4756    8.7047    0.0000 C   0  0
   20.9386    5.4242    0.0000 C   0  0
    5.0000    5.8044    0.0000 O   0  0
   18.9320    8.2174    0.0000 O   0  0
   20.3252    8.2174    0.0000 O   0  0
   23.0992    6.7403    0.0000 O   0  0
    6.3932    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3 41  1  1
  5  9  1  0
  6 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12 30  1  0
 16 31  1  0
 21 32  1  0
 25 33  1  0
 26 42  1  0
 28 43  2  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 29 37  1  0
 29 28  1  6
 34 38  1  0
 29 39  1  1
 34 40  1  0
 36 44  1  1
  4 45  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070067

> <Synonyms>
LMPR01070067

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070067

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)/O)\C=C\C=C(/C)\C#CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C

> <MMDid>
27060

> <Molecular_Formula>
C40H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.397125

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    8.5664    7.0727    0.0000 C   0  0
    9.2789    7.4886    0.0000 C   0  0
    9.9953    7.0796    0.0000 C   0  0
   10.7078    7.4954    0.0000 C   0  0
   11.4242    7.0864    0.0000 C   0  0
   12.1367    7.5023    0.0000 C   0  0
   12.8531    7.0933    0.0000 C   0  0
   13.5656    7.5091    0.0000 C   0  0
   14.2821    7.1000    0.0000 C   0  0
   14.9945    7.5160    0.0000 C   0  0
   15.7109    7.1069    0.0000 C   0  0
   16.4234    7.5228    0.0000 C   0  0
   17.1398    7.1137    0.0000 C   0  0
   17.8524    7.5297    0.0000 C   0  0
   18.5688    7.1206    0.0000 C   0  0
   19.2813    7.5365    0.0000 C   0  0
    9.2749    8.3137    0.0000 C   0  0
   12.1327    8.3273    0.0000 C   0  0
   15.7149    6.2820    0.0000 C   0  0
   18.5728    6.2956    0.0000 C   0  0
    7.8499    7.4818    0.0000 C   0  0
    7.1375    7.0659    0.0000 C   0  0
    6.4210    7.4750    0.0000 C   0  0
    5.7085    7.0591    0.0000 C   0  0
    5.7125    6.2341    0.0000 C   0  0  1  0  0  0
    6.4289    5.8250    0.0000 C   0  0
    7.1414    6.2409    0.0000 C   0  0
    6.8301    8.1914    0.0000 C   0  0
    6.0051    8.1874    0.0000 C   0  0
    7.8579    5.8318    0.0000 C   0  0
   19.9977    7.1274    0.0000 C   0  0
   20.7101    7.5433    0.0000 C   0  0
   21.4266    7.1343    0.0000 C   0  0
   22.1391    7.5501    0.0000 C   0  0
   22.1352    8.3751    0.0000 C   0  0  1  0  0  0
   21.4187    8.7842    0.0000 C   0  0
   20.7062    8.3683    0.0000 C   0  0
   19.9898    8.7774    0.0000 C   0  0
   21.0175    6.4178    0.0000 C   0  0
   21.8425    6.4217    0.0000 C   0  0
    5.0000    5.8182    0.0000 O   0  0
    6.4328    5.0000    0.0000 O   0  0
   22.8476    8.7910    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
  6 18  1  0
 11 19  1  0
 15 20  1  0
 21  1  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 41  1  1
 27 30  1  0
 26 42  2  0
 16 31  3  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  2  0
 37 38  1  0
 35 43  1  1
 33 39  1  0
 33 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070068

> <Synonyms>
LMPR01070068

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070068

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
27061

> <Molecular_Formula>
C40H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.391645

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
   10.0101    7.0368    0.0000 C   0  0
   10.7275    7.4442    0.0000 C   0  0
    9.2986    7.4545    0.0000 C   0  0
   11.4390    7.0266    0.0000 C   0  0
   12.1564    7.4339    0.0000 C   0  0
   12.8679    7.0164    0.0000 C   0  0
   13.5853    7.4237    0.0000 C   0  0
   14.2968    7.0061    0.0000 C   0  0
   15.0142    7.4134    0.0000 C   0  0
   15.7257    6.9958    0.0000 C   0  0
   16.4431    7.4031    0.0000 C   0  0
   17.1546    6.9855    0.0000 C   0  0
    9.3045    8.2795    0.0000 C   0  0
   12.1623    8.2589    0.0000 C   0  0
   15.7198    6.1708    0.0000 C   0  0
   17.8720    7.3929    0.0000 C   0  0
   18.5835    6.9753    0.0000 C   0  0
   19.3009    7.3827    0.0000 C   0  0
   18.5776    6.1503    0.0000 C   0  0
    8.5812    7.0471    0.0000 C   0  0
    7.8697    7.4647    0.0000 C   0  0
    7.1523    7.0574    0.0000 C   0  0
    6.4408    7.4750    0.0000 C   0  0
    5.7234    7.0676    0.0000 C   0  0
    5.7174    6.2426    0.0000 C   0  0  1  0  0  0
    6.4290    5.8250    0.0000 C   0  0  1  0  0  0
    7.1463    6.2323    0.0000 C   0  0
    6.8584    8.1865    0.0000 C   0  0
    6.0334    8.1923    0.0000 C   0  0
    7.8578    5.8148    0.0000 C   0  0
   20.0125    6.9650    0.0000 C   0  0
   20.7298    7.3724    0.0000 C   0  0
   21.4414    6.9548    0.0000 C   0  0
   22.1588    7.3621    0.0000 C   0  0
   22.1646    8.1871    0.0000 C   0  0  1  0  0  0
   21.4532    8.6048    0.0000 C   0  0
   20.7357    8.1974    0.0000 C   0  0
   20.0243    8.6150    0.0000 C   0  0
   21.0238    6.2433    0.0000 C   0  0
   21.8487    6.2373    0.0000 C   0  0
    5.0000    5.8353    0.0000 O   0  0
   22.8821    8.5944    0.0000 O   0  0
    6.4230    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 41  1  1
 27 30  1  0
 18 31  3  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  2  0
 37 38  1  0
 33 39  1  0
 33 40  1  0
 35 42  1  1
 26 43  1  1
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070069

> <Synonyms>
LMPR01070069

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070069

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C

> <MMDid>
27062

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    8.5685    7.0609    0.0000 C   0  0
    9.2821    7.4736    0.0000 C   0  0
    9.9958    7.0609    0.0000 C   0  0
   10.7095    7.4736    0.0000 C   0  0
   11.4232    7.0609    0.0000 C   0  0
   12.1369    7.4736    0.0000 C   0  0
   12.8505    7.0609    0.0000 C   0  0
   13.5642    7.4736    0.0000 C   0  0
   14.2779    7.0609    0.0000 C   0  0
   14.9916    7.4736    0.0000 C   0  0
   15.7053    7.0609    0.0000 C   0  0
   16.4190    7.4736    0.0000 C   0  0
   17.1326    7.0609    0.0000 C   0  0
   17.8463    7.4736    0.0000 C   0  0
   18.5600    7.0609    0.0000 C   0  0
   19.2737    7.4736    0.0000 C   0  0
    9.2821    8.2991    0.0000 C   0  0
   12.1369    8.2991    0.0000 C   0  0
   15.7053    6.2354    0.0000 C   0  0
   18.5600    6.2354    0.0000 C   0  0
    7.8548    7.4736    0.0000 C   0  0
    7.1411    7.0609    0.0000 C   0  0
    6.4274    7.4736    0.0000 C   0  0
    5.7137    7.0609    0.0000 C   0  0
    5.7137    6.2354    0.0000 C   0  0  1  0  0  0
    6.4274    5.8255    0.0000 C   0  0  2  0  0  0
    7.1411    6.2354    0.0000 C   0  0
    5.8427    8.0583    0.0000 C   0  0
    7.0121    8.0583    0.0000 C   0  0
    5.0000    5.8227    0.0000 O   0  0
    7.8548    5.8227    0.0000 C   0  0
   19.9874    7.8863    0.0000 C   0  0
   20.7010    8.2991    0.0000 C   0  0
   21.4147    7.8863    0.0000 C   0  0
   22.1314    8.2991    0.0000 C   0  0
   22.1314    9.1274    0.0000 C   0  0  1  0  0  0
   21.4147    9.5402    0.0000 C   0  0
   20.7010    9.1274    0.0000 C   0  0
   19.9874    9.5402    0.0000 C   0  0
   22.8451    9.5402    0.0000 O   0  0
   21.9995    7.3016    0.0000 C   0  0
   21.0020    7.1726    0.0000 C   0  0
    6.4274    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
  6 18  1  0
 11 19  1  0
 15 20  1  0
 21  1  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 30  1  1
 27 31  1  0
 16 32  3  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 38 39  1  0
 36 40  1  1
 34 41  1  0
 34 42  1  0
 26 43  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070070

> <Synonyms>
LMPR01070070

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070070

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)[C@H](O)[C@@H](O)CC2(C)C

> <MMDid>
27063

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    9.9874    7.8772    0.0000 C   0  0
   10.6996    8.2884    0.0000 C   0  0
    9.2726    8.2884    0.0000 C   0  0
   11.4147    7.8772    0.0000 C   0  0
   12.1265    8.2884    0.0000 C   0  0
   12.8416    7.8772    0.0000 C   0  0
   13.5538    8.2884    0.0000 C   0  0
   14.2659    7.8772    0.0000 C   0  0
   14.9807    8.2884    0.0000 C   0  0
   15.6929    7.8772    0.0000 C   0  0
   16.4080    8.2884    0.0000 C   0  0
   17.1199    7.8772    0.0000 C   0  0
    9.2726    9.1134    0.0000 C   0  0
   12.1265    9.1134    0.0000 C   0  0
   15.6929    7.0523    0.0000 C   0  0
   17.8725    8.2884    0.0000 C   0  0
   18.5847    7.8772    0.0000 C   0  0
   18.5847    7.0523    0.0000 C   0  0
    8.5605    7.8772    0.0000 C   0  0
    7.8483    7.4663    0.0000 C   0  0
    7.1362    7.0523    0.0000 C   0  0
    6.4241    7.4663    0.0000 C   0  0
    5.7121    7.0523    0.0000 C   0  0
    5.7121    6.2331    0.0000 C   0  0  1  0  0  0
    6.4241    5.8221    0.0000 C   0  0  1  0  0  0
    7.1362    6.2331    0.0000 C   0  0
    5.8424    8.0480    0.0000 C   0  0
    7.0059    8.0480    0.0000 C   0  0
    5.0000    5.8221    0.0000 O   0  0
    7.8483    5.8221    0.0000 C   0  0
   20.7817    9.1568    0.0000 C   0  0
   21.4938    8.7456    0.0000 C   0  0
   22.2059    9.1568    0.0000 C   0  0
   22.2059    9.9788    0.0000 C   0  0  1  0  0  0
   21.4938   10.3900    0.0000 C   0  0
   20.7817    9.9788    0.0000 C   0  0
   20.0698   10.3900    0.0000 C   0  0
   22.0757    8.1638    0.0000 C   0  0
   21.0829    8.0480    0.0000 C   0  0
   22.9181   10.3900    0.0000 O   0  0
    6.4241    5.0000    0.0000 O   0  0
   19.2968    8.2884    0.0000 C   0  0
   20.0089    8.6993    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 24 29  1  1
 26 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  2  0
 36 37  1  0
 32 38  1  0
 32 39  1  0
 34 40  1  1
 25 41  1  1
 17 42  1  0
 42 43  3  0
 12 16  1  0
 43 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070071

> <Synonyms>
LMPR01070071

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070071

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27064

> <Molecular_Formula>
C40H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.391645

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    9.9417    8.1836    0.0000 C   0  0
   10.6473    8.5910    0.0000 C   0  0
    9.2334    8.5910    0.0000 C   0  0
   11.3558    8.1836    0.0000 C   0  0
   12.0612    8.5910    0.0000 C   0  0
   12.7698    8.1836    0.0000 C   0  0
   13.4753    8.5910    0.0000 C   0  0
   14.1810    8.1836    0.0000 C   0  0
   14.8893    8.5910    0.0000 C   0  0
   15.5949    8.1836    0.0000 C   0  0
   16.3034    8.5910    0.0000 C   0  0
   17.0088    8.1836    0.0000 C   0  0
    9.2334    9.4084    0.0000 C   0  0
   12.0612    9.4084    0.0000 C   0  0
   15.5949    7.3662    0.0000 C   0  0
   17.7546    8.5910    0.0000 C   0  0
   18.4601    8.1836    0.0000 C   0  0
   18.4601    7.3662    0.0000 C   0  0
    8.5278    8.1836    0.0000 C   0  0
    7.8222    7.7765    0.0000 C   0  0
    7.1166    7.3662    0.0000 C   0  0
    6.4109    7.7765    0.0000 C   0  0
    5.7056    7.3662    0.0000 C   0  0
    5.7056    6.5546    0.0000 C   0  0  1  0  0  0
    6.4109    6.1473    0.0000 C   0  0  2  0  0  0
    7.1166    6.5546    0.0000 C   0  0
    5.8346    8.3528    0.0000 C   0  0
    6.9875    8.3528    0.0000 C   0  0
    5.0000    6.1473    0.0000 O   0  0
    7.8222    6.1473    0.0000 C   0  0
   19.9316    9.0441    0.0000 C   0  0
   20.6370    9.4515    0.0000 C   0  0
   21.3426    9.0441    0.0000 C   0  0
   22.0483    9.4515    0.0000 C   0  0
   22.0483   10.2660    0.0000 C   0  0  1  0  0  0
   21.3426   10.6733    0.0000 C   0  0
   20.6370   10.2660    0.0000 C   0  0
   19.9316   10.6733    0.0000 C   0  0
   21.9191    8.4676    0.0000 C   0  0
   20.9355    8.3528    0.0000 C   0  0
   22.7539   10.6733    0.0000 O   0  0
   19.1657    8.5910    0.0000 C   0  0
    6.4109    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 24 29  1  1
 26 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  2  0
 37 38  1  0
 33 39  1  0
 33 40  1  0
 35 41  1  1
 17 42  1  0
 25 43  1  6
 42 31  3  0
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070072

> <Synonyms>
LMPR01070072

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070072

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27065

> <Molecular_Formula>
C40H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.391645

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    9.9417    8.1837    0.0000 C   0  0
   10.6473    8.5911    0.0000 C   0  0
    9.2334    8.5911    0.0000 C   0  0
   11.3558    8.1837    0.0000 C   0  0
   12.0612    8.5911    0.0000 C   0  0
   12.7697    8.1837    0.0000 C   0  0
   13.4753    8.5911    0.0000 C   0  0
   14.1810    8.1837    0.0000 C   0  0
   14.8892    8.5911    0.0000 C   0  0
   15.5948    8.1837    0.0000 C   0  0
   16.3033    8.5911    0.0000 C   0  0
   17.0087    8.1837    0.0000 C   0  0
    9.2334    9.4084    0.0000 C   0  0
   12.0612    9.4084    0.0000 C   0  0
   15.5948    7.3662    0.0000 C   0  0
   17.7545    8.5911    0.0000 C   0  0
   18.4601    8.1837    0.0000 C   0  0
   18.4601    7.3662    0.0000 C   0  0
    8.5277    8.1837    0.0000 C   0  0
    7.8222    7.7765    0.0000 C   0  0
    7.1166    7.3662    0.0000 C   0  0
    6.4109    7.7765    0.0000 C   0  0
    5.7056    7.3662    0.0000 C   0  0
    5.7056    6.5546    0.0000 C   0  0  1  0  0  0
    6.4109    6.1473    0.0000 C   0  0
    7.1166    6.5546    0.0000 C   0  0
    5.8346    8.3528    0.0000 C   0  0
    6.9875    8.3528    0.0000 C   0  0
    5.0000    6.1473    0.0000 O   0  0
    7.8222    6.1473    0.0000 C   0  0
   20.6369    9.4514    0.0000 C   0  0
   21.3425    9.0441    0.0000 C   0  0
   22.0482    9.4514    0.0000 C   0  0
   22.0482   10.2660    0.0000 C   0  0  1  0  0  0
   21.3425   10.6733    0.0000 C   0  0
   20.6369   10.2660    0.0000 C   0  0
   19.9315   10.6733    0.0000 C   0  0
   21.9191    8.4675    0.0000 C   0  0
   20.9354    8.3528    0.0000 C   0  0
   22.7538   10.6733    0.0000 O   0  0
   19.1657    8.5911    0.0000 C   0  0
   19.8713    8.9982    0.0000 C   0  0
    6.4109    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 24 29  1  1
 26 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  2  0
 36 37  1  0
 32 38  1  0
 32 39  1  0
 34 40  1  1
 17 41  1  0
 41 42  3  0
 25 43  2  0
 12 16  1  0
 42 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070073

> <Synonyms>
LMPR01070073

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070073

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27066

> <Molecular_Formula>
C40H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.375995

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    7.1292    7.0486    0.0000 C   0  0
    7.8455    7.4629    0.0000 C   0  0
    8.6195    7.9693    0.0000 C   0  0
    9.3360    8.3836    0.0000 C   0  0
   10.0524    7.9693    0.0000 C   0  0
   10.7688    8.3836    0.0000 C   0  0
   11.4852    7.9693    0.0000 C   0  0
   12.2017    8.3836    0.0000 C   0  0
   12.9181    7.9693    0.0000 C   0  0
   13.6345    8.3836    0.0000 C   0  0
   14.3510    7.9693    0.0000 C   0  0
   15.0674    8.3836    0.0000 C   0  0
   15.7838    7.9693    0.0000 C   0  0
   16.5003    8.3836    0.0000 C   0  0
   17.2166    7.9693    0.0000 C   0  0
   17.9331    8.3836    0.0000 C   0  0
   18.6495    7.9693    0.0000 C   0  0
   19.3659    8.3836    0.0000 C   0  0
   20.0824    7.9693    0.0000 C   0  0
   20.7988    8.3836    0.0000 C   0  0
    9.3360    9.2122    0.0000 C   0  0
   12.2017    9.2122    0.0000 C   0  0
   15.7838    7.1406    0.0000 C   0  0
   18.6495    7.1406    0.0000 C   0  0
    6.4185    7.4571    0.0000 C   0  0
    5.7078    7.0486    0.0000 C   0  0
    5.7078    6.2285    0.0000 C   0  0  1  0  0  0
    6.4185    5.8171    0.0000 C   0  0  2  0  0  0
    7.1292    6.2285    0.0000 C   0  0
   21.5095    7.9750    0.0000 C   0  0
   22.2143    8.3836    0.0000 C   0  0
   22.2143    9.1978    0.0000 C   0  0  1  0  0  0
   21.5095    9.6035    0.0000 C   0  0  2  0  0  0
   20.7988    9.1978    0.0000 C   0  0
   20.0910    9.6063    0.0000 C   0  0
    7.8369    5.8200    0.0000 C   0  0
    5.7107    7.8657    0.0000 C   0  0
   22.2172    7.5665    0.0000 C   0  0
    7.1263    7.8657    0.0000 C   0  0
   20.8016    7.5665    0.0000 C   0  0
    5.0000    5.8200    0.0000 O   0  0
   22.9222    9.6063    0.0000 O   0  0
    6.4185    5.0000    0.0000 O   0  0
   21.5095   10.4206    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 34  2  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 27 41  1  1
 32 42  1  1
  2  3  3  0
 28 43  1  6
 33 44  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070074

> <Synonyms>
LMPR01070074

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070074

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)[C@H](O)[C@@H](O)CC2(C)C

> <MMDid>
27067

> <Molecular_Formula>
C40H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.40221

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    9.9292    8.1756    0.0000 C   0  0
   10.6331    8.5820    0.0000 C   0  0
    9.2227    8.5820    0.0000 C   0  0
   11.3398    8.1756    0.0000 C   0  0
   12.0434    8.5820    0.0000 C   0  0
   12.7502    8.1756    0.0000 C   0  0
   13.4539    8.5820    0.0000 C   0  0
   14.1578    8.1756    0.0000 C   0  0
   14.8643    8.5820    0.0000 C   0  0
   15.5681    8.1756    0.0000 C   0  0
   16.2749    8.5820    0.0000 C   0  0
   16.9785    8.1756    0.0000 C   0  0
    9.2227    9.3973    0.0000 C   0  0
   12.0434    9.3973    0.0000 C   0  0
   15.5681    7.3602    0.0000 C   0  0
   17.7223    8.5820    0.0000 C   0  0
   18.4262    8.1756    0.0000 C   0  0
   18.4262    7.3602    0.0000 C   0  0
    8.5189    8.1756    0.0000 C   0  0
    7.8150    7.7695    0.0000 C   0  0
    7.1113    7.3602    0.0000 C   0  0
    6.4074    7.7695    0.0000 C   0  0
    5.7038    7.3602    0.0000 C   0  0
    5.7038    6.5508    0.0000 C   0  0  1  0  0  0
    6.4074    6.1443    0.0000 C   0  0  2  0  0  0
    7.1113    6.5508    0.0000 C   0  0
    5.8326    8.3301    0.0000 C   0  0
    6.9825    8.3301    0.0000 C   0  0
    5.0000    6.1443    0.0000 O   0  0
    7.8150    6.1443    0.0000 C   0  0
   20.5975    9.4403    0.0000 C   0  0
   21.3014    9.0338    0.0000 C   0  0
   22.0051    9.4403    0.0000 C   0  0
   22.0051   10.2527    0.0000 C   0  0  1  0  0  0
   21.3014   10.6590    0.0000 C   0  0  2  0  0  0
   20.5975   10.2527    0.0000 C   0  0
   19.8939   10.6590    0.0000 C   0  0
   21.8764    8.4588    0.0000 C   0  0
   20.8953    8.3301    0.0000 C   0  0
   22.7090   10.6590    0.0000 O   0  0
   19.1300    8.5820    0.0000 C   0  0
   19.8338    8.9881    0.0000 C   0  0
    6.4074    5.0000    0.0000 O   0  0
   21.3014   11.5830    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 24 29  1  1
 26 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  2  0
 36 37  1  0
 32 38  1  0
 32 39  1  0
 34 40  1  1
 17 41  1  0
 41 42  3  0
 25 43  1  6
 35 44  1  6
 42 31  1  0
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070075

> <Synonyms>
LMPR01070075

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070075

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C

> <MMDid>
27068

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    8.5671    7.0629    0.0000 C   0  0
    9.2805    7.4754    0.0000 C   0  0
    9.9940    7.0629    0.0000 C   0  0
   10.7073    7.4754    0.0000 C   0  0
   11.4208    7.0629    0.0000 C   0  0
   12.1341    7.4754    0.0000 C   0  0
   12.8476    7.0629    0.0000 C   0  0
   13.5639    7.4754    0.0000 C   0  0
   14.2773    7.0629    0.0000 C   0  0
   14.9907    7.4754    0.0000 C   0  0
   15.7041    7.0629    0.0000 C   0  0
   16.4175    7.4754    0.0000 C   0  0
   17.1310    7.0629    0.0000 C   0  0
   17.8443    7.4754    0.0000 C   0  0
   18.5578    7.0629    0.0000 C   0  0
   19.2712    7.4754    0.0000 C   0  0
    9.2805    8.3006    0.0000 C   0  0
   12.1341    8.3006    0.0000 C   0  0
   15.7041    6.2349    0.0000 C   0  0
   18.5578    6.2349    0.0000 C   0  0
    7.8537    7.4754    0.0000 C   0  0
    7.1403    7.0629    0.0000 C   0  0
    6.4268    7.4754    0.0000 C   0  0
    5.7134    7.0629    0.0000 C   0  0
    5.7134    6.2349    0.0000 C   0  0  1  0  0  0
    6.4268    5.8251    0.0000 C   0  0
    7.1403    6.2349    0.0000 C   0  0
    5.8423    8.0599    0.0000 C   0  0
    7.0113    8.0599    0.0000 C   0  0
    5.0000    5.8222    0.0000 O   0  0
    7.8537    5.8222    0.0000 C   0  0
   19.9846    7.8880    0.0000 C   0  0
   20.6980    8.3006    0.0000 C   0  0
   21.4115    7.8880    0.0000 C   0  0
   22.1277    8.3006    0.0000 C   0  0
   22.1277    9.1286    0.0000 C   0  0  1  0  0  0
   21.4115    9.5412    0.0000 C   0  0  2  0  0  0
   20.6980    9.1286    0.0000 C   0  0
   19.9846    9.5412    0.0000 C   0  0
   22.8412    9.5412    0.0000 O   0  0
   21.9959    7.3035    0.0000 C   0  0
   20.9988    7.1746    0.0000 C   0  0
   21.4115   10.3664    0.0000 O   0  0
    6.4268    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
  6 18  1  0
 11 19  1  0
 15 20  1  0
 21  1  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 30  1  1
 27 31  1  0
 16 32  3  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 38 39  1  0
 36 40  1  1
 34 41  1  0
 34 42  1  0
 37 43  1  6
 26 44  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070076

> <Synonyms>
LMPR01070076

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070076

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C

> <MMDid>
27069

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    9.9293    8.1756    0.0000 C   0  0
   10.6331    8.5819    0.0000 C   0  0
    9.2228    8.5819    0.0000 C   0  0
   11.3398    8.1756    0.0000 C   0  0
   12.0435    8.5819    0.0000 C   0  0
   12.7502    8.1756    0.0000 C   0  0
   13.4540    8.5819    0.0000 C   0  0
   14.1579    8.1756    0.0000 C   0  0
   14.8644    8.5819    0.0000 C   0  0
   15.5682    8.1756    0.0000 C   0  0
   16.2749    8.5819    0.0000 C   0  0
   16.9786    8.1756    0.0000 C   0  0
    9.2228    9.3973    0.0000 C   0  0
   12.0435    9.3973    0.0000 C   0  0
   15.5682    7.3603    0.0000 C   0  0
   17.7224    8.5819    0.0000 C   0  0
   18.4263    8.1756    0.0000 C   0  0
   18.4263    7.3603    0.0000 C   0  0
    8.5189    8.1756    0.0000 C   0  0
    7.8151    7.7695    0.0000 C   0  0
    7.1113    7.3603    0.0000 C   0  0
    6.4074    7.7695    0.0000 C   0  0
    5.7038    7.3603    0.0000 C   0  0
    5.7038    6.5507    0.0000 C   0  0  1  0  0  0
    6.4074    6.1444    0.0000 C   0  0
    7.1113    6.5507    0.0000 C   0  0
    5.8325    8.3301    0.0000 C   0  0
    6.9825    8.3301    0.0000 C   0  0
    5.0000    6.1444    0.0000 O   0  0
    7.8151    6.1444    0.0000 C   0  0
   20.5977    9.4403    0.0000 C   0  0
   21.3015    9.0339    0.0000 C   0  0
   22.0054    9.4403    0.0000 C   0  0
   22.0054   10.2527    0.0000 C   0  0  1  0  0  0
   21.3015   10.6591    0.0000 C   0  0  2  0  0  0
   20.5977   10.2527    0.0000 C   0  0
   19.8940   10.6591    0.0000 C   0  0
   21.8765    8.4588    0.0000 C   0  0
   20.8954    8.3301    0.0000 C   0  0
   22.7092   10.6591    0.0000 O   0  0
   19.1301    8.5819    0.0000 C   0  0
   19.8340    8.9881    0.0000 C   0  0
    6.4074    5.0000    0.0000 O   0  0
   21.3015   11.5830    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
  3 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  2  0
 22 27  1  0
 22 28  1  0
 24 29  1  1
 26 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 36  2  0
 36 37  1  0
 32 38  1  0
 32 39  1  0
 34 40  1  1
 17 41  1  0
 41 42  3  0
 35 44  1  6
 25 43  2  0
 42 31  1  0
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070077

> <Synonyms>
LMPR01070077

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070077

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C#CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C

> <MMDid>
27070

> <Molecular_Formula>
C40H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.37091

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    7.1382    6.2366    0.0000 C   0  0
    9.9900    7.0514    0.0000 C   0  0
   10.7095    7.4675    0.0000 C   0  0
   11.4289    7.0514    0.0000 C   0  0
   12.1484    7.4675    0.0000 C   0  0
   12.8678    7.0514    0.0000 C   0  0
   13.5873    7.4675    0.0000 C   0  0
   14.3067    7.0514    0.0000 C   0  0
   15.0262    7.4675    0.0000 C   0  0
   15.7457    7.0514    0.0000 C   0  0
   16.4651    7.4675    0.0000 C   0  0
   17.1846    7.0514    0.0000 C   0  0
   17.9040    7.4675    0.0000 C   0  0
   18.6235    7.0514    0.0000 C   0  0
   20.7501    7.4906    0.0000 C   0  0  1  0  0  0
    9.2706    8.2997    0.0000 C   0  0
   12.1484    8.2997    0.0000 C   0  0
   15.7457    6.2193    0.0000 C   0  0
   18.6235    6.2193    0.0000 C   0  0
    6.4245    6.6470    0.0000 C   0  0
    5.7109    6.2366    0.0000 C   0  0
    5.7109    5.4132    0.0000 C   0  0  1  0  0  0
    6.4245    5.0000    0.0000 C   0  0
    7.1382    5.4132    0.0000 C   0  0  2  0  0  0
   21.4753    7.1063    0.0000 C   0  0
   22.1687    7.5398    0.0000 C   0  0
   22.1428    8.3574    0.0000 C   0  0
   21.4204    8.7417    0.0000 C   0  0
   20.7241    8.3084    0.0000 C   0  0
    5.7137    7.0572    0.0000 C   0  0
   22.2035    6.7192    0.0000 C   0  0
    7.1353    7.0572    0.0000 C   0  0
   20.7818    6.6730    0.0000 C   0  0
    5.0000    5.0028    0.0000 O   0  0
    7.8489    5.0028    0.0000 C   0  0
   20.0277    7.8720    0.0000 O   0  0
    8.5598    7.0572    0.0000 C   0  0
    9.2706    7.4675    0.0000 C   0  0
    7.8489    5.8234    0.0000 O   0  0
   19.3343    7.4618    0.0000 C   0  0
   20.0450    7.0514    0.0000 C   0  0
   22.8276    8.8111    0.0000 O   0  0
   19.9988    8.6955    0.0000 C   0  0
   19.3343    8.2823    0.0000 O   0  0
    7.7703    6.6188    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 17  1  0
 10 18  1  0
 14 19  1  0
 20  1  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 15 29  1  0
 20 30  1  0
 25 31  1  0
 20 32  1  0
 25 33  1  0
 22 34  1  1
 24 35  1  1
 15 36  1  6
 37 38  1  1
 16 38  1  0
  2 38  2  0
 24 39  1  6
 14 40  1  0
 40 41  1  0
 15 41  1  1
 27 42  2  0
 29 43  1  0
 40 44  2  0
  1 45  2  0
 45 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070078

> <Synonyms>
LMPR01070078

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070078

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C=C\C=C(/C)\C=C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O

> <MMDid>
27071

> <Molecular_Formula>
C40H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.397125

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    7.1291    6.2314    0.0000 C   0  0
    7.8454    6.6457    0.0000 C   0  0
    8.6193    7.1521    0.0000 C   0  0
    9.3357    7.5663    0.0000 C   0  0
   10.0522    7.1521    0.0000 C   0  0
   10.7685    7.5663    0.0000 C   0  0
   11.4849    7.1521    0.0000 C   0  0
   12.2013    7.5663    0.0000 C   0  0
   12.9177    7.1521    0.0000 C   0  0
   13.6341    7.5663    0.0000 C   0  0
   14.3505    7.1521    0.0000 C   0  0
   15.0668    7.5663    0.0000 C   0  0
   15.7832    7.1521    0.0000 C   0  0
   16.4997    7.5663    0.0000 C   0  0
   17.2160    7.1521    0.0000 C   0  0
   17.9324    7.5663    0.0000 C   0  0
   18.6488    7.1521    0.0000 C   0  0
   19.3651    7.5663    0.0000 C   0  0
   20.0816    7.1521    0.0000 C   0  0
   20.7980    7.5663    0.0000 C   0  0  2  0  0  0
    9.3357    8.3950    0.0000 C   0  0
   12.2013    8.3950    0.0000 C   0  0
   15.7832    6.3234    0.0000 C   0  0
   18.6488    6.3234    0.0000 C   0  0
    6.4184    6.6400    0.0000 C   0  0
    5.7077    6.2314    0.0000 C   0  0
    5.7077    5.4114    0.0000 C   0  0  1  0  0  0
    6.4184    5.0000    0.0000 C   0  0
    7.1291    5.4114    0.0000 C   0  0
   21.5086    7.1578    0.0000 C   0  0
   22.2134    7.5663    0.0000 C   0  0
   22.2134    8.3806    0.0000 C   0  0
   21.5086    8.7862    0.0000 C   0  0
   20.7980    8.3806    0.0000 C   0  0
   20.0902    8.7891    0.0000 C   0  0
    7.8368    5.0029    0.0000 C   0  0
    5.7106    7.0485    0.0000 C   0  0
   22.2163    6.7493    0.0000 C   0  0
    7.1262    7.0485    0.0000 C   0  0
   20.8008    6.7493    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   20.0816    7.9634    0.0000 O   0  0
   22.9126    8.8035    0.0000 O   0  0
   19.3651    8.3835    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 27 41  1  1
  2  3  3  0
 20 42  1  6
 32 43  2  0
 18 44  2  0
 20 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070079

> <Synonyms>
LMPR01070079

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070079

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27072

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
   10.0026    7.0671    0.0000 C   0  0
   10.7168    7.4795    0.0000 C   0  0
    9.2855    7.4795    0.0000 C   0  0
   11.4341    7.0671    0.0000 C   0  0
   12.1482    7.4795    0.0000 C   0  0
   12.8653    7.0671    0.0000 C   0  0
   13.5797    7.4795    0.0000 C   0  0
   14.2940    7.0671    0.0000 C   0  0
   15.0109    7.4795    0.0000 C   0  0
   15.7253    7.0671    0.0000 C   0  0
   16.4424    7.4795    0.0000 C   0  0
   17.1565    7.0671    0.0000 C   0  0
    9.2855    8.3041    0.0000 C   0  0
   12.1482    8.3041    0.0000 C   0  0
   15.7253    6.2425    0.0000 C   0  0
   17.9115    7.4795    0.0000 C   0  0
   18.6257    7.0671    0.0000 C   0  0
   19.3430    7.4795    0.0000 C   0  0
   18.6257    6.2425    0.0000 C   0  0
    8.5712    7.0671    0.0000 C   0  0
    7.8570    6.6550    0.0000 C   0  0
    7.1426    6.2425    0.0000 C   0  0
    6.4283    6.6550    0.0000 C   0  0
    5.7143    6.2425    0.0000 C   0  0
    5.7143    5.4181    0.0000 C   0  0  1  0  0  0
    6.4283    5.0000    0.0000 C   0  0
    7.1426    5.4181    0.0000 C   0  0
    5.8449    7.2384    0.0000 C   0  0
    7.0120    7.2384    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    7.8570    5.0000    0.0000 C   0  0
   20.0573    7.0671    0.0000 C   0  0
   20.7713    7.4795    0.0000 C   0  0
   19.3430    8.3041    0.0000 O   0  0
   20.7713    8.3041    0.0000 O   0  0
   21.4856    7.0671    0.0000 C   0  0  1  0  0  0
   21.2738    6.2716    0.0000 C   0  0
   21.9646    5.8246    0.0000 C   0  0
   22.6035    6.3413    0.0000 C   0  0
   22.3101    7.0671    0.0000 C   0  0
   22.8938    7.6507    0.0000 C   0  0
   23.1058    6.8523    0.0000 C   0  0
   21.7004    7.8627    0.0000 C   0  0
   21.9646    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 30  1  1
 27 31  1  0
 18 32  2  0
 32 33  1  0
 18 34  1  0
 33 35  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 36 40  1  0
 36 33  1  6
 40 41  1  0
 40 42  1  0
 36 43  1  1
 38 44  2  0
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070080

> <Synonyms>
LMPR01070080

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070080

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]1(C)CC(=O)CC1(C)C)/O)\C=C\C=C(/C)\C#CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27073

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    5.7145    7.4750    0.0000 C   0  0
    5.0000    7.0625    0.0000 C   0  0
    5.0000    6.2375    0.0000 C   0  0
    5.7145    5.8250    0.0000 C   0  0
    6.4290    6.2375    0.0000 C   0  0
    6.4290    7.0625    0.0000 C   0  0
    7.1434    7.4750    0.0000 C   0  0
    7.8579    7.0625    0.0000 C   0  0
    8.5723    7.4750    0.0000 C   0  0
    9.2869    7.0625    0.0000 C   0  0
   10.0013    7.4750    0.0000 C   0  0
   10.7158    7.0625    0.0000 C   0  0
   11.4302    7.4750    0.0000 C   0  0
   12.1448    7.0625    0.0000 C   0  0
   12.8592    7.4750    0.0000 C   0  0
   13.5737    7.0625    0.0000 C   0  0
   14.2881    7.4750    0.0000 C   0  0
   15.0026    7.0625    0.0000 C   0  0
   15.7171    7.4750    0.0000 C   0  0
   16.4315    7.0625    0.0000 C   0  0
   17.1460    7.4750    0.0000 C   0  0
   17.8605    7.0625    0.0000 C   0  0
   18.5750    7.4750    0.0000 C   0  0
   19.2894    7.0625    0.0000 C   0  0
   20.0039    7.4750    0.0000 C   0  0  2  0  0  0
    8.5723    8.3000    0.0000 C   0  0
   11.4302    8.3000    0.0000 C   0  0
   15.0026    6.2375    0.0000 C   0  0
   17.8605    6.2375    0.0000 C   0  0
   20.7184    7.0625    0.0000 C   0  0
   21.4329    7.4750    0.0000 C   0  0
   21.4329    8.3000    0.0000 C   0  0
   20.7184    8.7125    0.0000 C   0  0
   20.0039    8.3000    0.0000 C   0  0
    6.1270    8.1895    0.0000 C   0  0
    5.3019    8.1895    0.0000 C   0  0
    7.1434    5.8250    0.0000 C   0  0
   19.2894    8.7125    0.0000 C   0  0
   20.3059    6.3481    0.0000 C   0  0
   21.1309    6.3481    0.0000 C   0  0
    5.7145    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9 26  1  0
 13 27  1  0
 18 28  1  0
 22 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 25 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  4 41  2  0
 34 38  1  0
 30 39  1  0
 30 40  1  0
 25 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070081

> <Synonyms>
LMPR01070081

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070081

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CCCC2(C)C)C

> <MMDid>
27074

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
   10.0032    7.8864    0.0000 C   0  0
   10.7176    8.2989    0.0000 C   0  0
    9.2861    8.2989    0.0000 C   0  0
   11.4350    7.8864    0.0000 C   0  0
   12.1492    8.2989    0.0000 C   0  0
   12.8665    7.8864    0.0000 C   0  0
   13.5808    8.2989    0.0000 C   0  0
   14.2952    7.8864    0.0000 C   0  0
   15.0124    8.2989    0.0000 C   0  0
   15.7267    7.8864    0.0000 C   0  0
   16.4441    8.2989    0.0000 C   0  0
   17.1583    7.8864    0.0000 C   0  0
    9.2861    9.1234    0.0000 C   0  0
   12.1492    9.1234    0.0000 C   0  0
   15.7267    7.0618    0.0000 C   0  0
   17.9133    8.2989    0.0000 C   0  0
   18.6277    7.8864    0.0000 C   0  0
   19.3450    8.2989    0.0000 C   0  0
   18.6277    7.0618    0.0000 C   0  0
    8.5717    7.8864    0.0000 C   0  0
    7.8573    7.4742    0.0000 C   0  0
    7.1429    7.0618    0.0000 C   0  0
    6.4286    7.4742    0.0000 C   0  0
    5.7144    7.0618    0.0000 C   0  0
    5.7144    6.2371    0.0000 C   0  0  1  0  0  0
    6.4286    5.8190    0.0000 C   0  0
    7.1429    6.2371    0.0000 C   0  0
    5.8450    8.0577    0.0000 C   0  0
    7.0123    8.0577    0.0000 C   0  0
    5.0000    5.8190    0.0000 O   0  0
    7.8573    5.8190    0.0000 C   0  0
   20.0594    7.8864    0.0000 C   0  0
   20.7736    8.2989    0.0000 C   0  0
   20.7736    9.1234    0.0000 O   0  0
   21.4879    7.8864    0.0000 C   0  0  1  0  0  0
   21.2761    7.0908    0.0000 C   0  0
   21.9671    6.6436    0.0000 C   0  0  1  0  0  0
   22.6059    7.1604    0.0000 C   0  0
   22.3126    7.8864    0.0000 C   0  0
   22.8963    8.4701    0.0000 C   0  0
   23.1084    7.6715    0.0000 C   0  0
   20.7736    7.4742    0.0000 C   0  0
   21.9671    5.8190    0.0000 O   0  0
    6.4286    5.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  2  0
 23 28  1  0
 23 29  1  0
 25 30  1  1
 27 31  1  0
 18 32  2  0
 32 33  1  0
 33 34  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 39  1  0
 35 33  1  6
 39 40  1  0
 39 41  1  0
 35 42  1  1
 37 43  1  1
 26 44  2  0
 12 16  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070082

> <Synonyms>
LMPR01070082

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070082

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C(=O)[C@@]2(C)C[C@H](O)CC2(C)C

> <MMDid>
27075

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.3969   10.9391    0.0000 C   0  0
   16.0402   10.2254    0.0000 C   0  0
   23.9578    5.7591    0.0000 C   0  0
   23.0722    5.7591    0.0000 C   0  0
   24.3980    6.5260    0.0000 C   0  0
    5.2554    6.7765    0.0000 C   0  0
    5.6047    6.0858    0.0000 C   0  0
    6.3789    6.0858    0.0000 C   0  0
    6.7939    6.7765    0.0000 C   0  0
    7.5632    6.7765    0.0000 C   0  0
    7.9859    7.4649    0.0000 C   0  0
    7.6442    8.1556    0.0000 C   0  0
   15.2152   10.2254    0.0000 C   0  0
   14.7824   10.9162    0.0000 C   0  0
   13.9905   10.9162    0.0000 C   0  0
    8.7550    7.4649    0.0000 C   0  0
    9.1852    8.1556    0.0000 C   0  0
   24.3980    5.0000    0.0000 C   0  0
    9.9519    8.1556    0.0000 C   0  0
   10.3820    8.8463    0.0000 C   0  0
   10.0404    9.5347    0.0000 C   0  0
   16.4955    9.5347    0.0000 C   0  0
   11.1512    8.8463    0.0000 C   0  0
   11.5791    9.5347    0.0000 C   0  0
   12.3482    9.5347    0.0000 C   0  0
   12.7785   10.2254    0.0000 C   0  0
   12.4317   10.9162    0.0000 C   0  0
   17.3255    9.5119    0.0000 C   0  0
   13.5552   10.2254    0.0000 C   0  0
   19.0893    8.0365    0.0000 C   0  0
   18.6439    8.7807    0.0000 C   0  0
   17.7810    8.7807    0.0000 C   0  0
    5.0000    5.3947    0.0000 C   0  0
   20.4077    7.2851    0.0000 C   0  0
   19.9623    8.0365    0.0000 C   0  0
   21.7388    6.5260    0.0000 C   0  0
   21.2934    7.2851    0.0000 C   0  0
   22.6243    6.5260    0.0000 C   0  0
   19.0361    9.5119    0.0000 C   0  0
   21.6957    8.0365    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 11 16  1  0
 16 17  1  0
  3 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
  2 13  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 22 28  2  0
 26 29  2  0
 15 29  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 34 35  1  0
 30 35  1  0
 36 37  1  0
 34 37  1  0
  4 38  1  0
 36 38  1  0
 28 32  1  0
 31 39  1  0
 37 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070084

> <Synonyms>
LMPR01070084

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070084

> <Canonical_Smiles>
CC(CCCC(C)C\C=C\C(=C\C=C/C=C(\C)/C=C/CC(C)CCCC(C)CCC=C(C)C)\C)CCC=C(C)C

> <MMDid>
27076

> <Molecular_Formula>
C40H68

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.5321

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   16.3920   10.9233    0.0000 C   0  0
   16.0086   10.2115    0.0000 C   0  0
   23.9101    5.7571    0.0000 C   0  0
   23.0269    5.7571    0.0000 C   0  0
   24.3495    6.5218    0.0000 C   0  0
    5.2575    6.7692    0.0000 C   0  0
    5.6057    6.0802    0.0000 C   0  0
    6.3780    6.0802    0.0000 C   0  0
    6.7894    6.7692    0.0000 C   0  0
    7.5691    6.7692    0.0000 C   0  0
    7.9780    7.4580    0.0000 C   0  0
    7.6399    8.1472    0.0000 C   0  0
   15.1758   10.2115    0.0000 C   0  0
   14.7594   10.9004    0.0000 C   0  0
   13.9518   10.9004    0.0000 C   0  0
    8.7478    7.4580    0.0000 C   0  0
    9.1868    8.1472    0.0000 C   0  0
   24.3495    5.0000    0.0000 C   0  0
    9.9592    8.1472    0.0000 C   0  0
   10.3681    8.8335    0.0000 C   0  0
   10.0296    9.5227    0.0000 C   0  0
   16.4603    9.4998    0.0000 C   0  0
   11.1478    8.8335    0.0000 C   0  0
   11.5617    9.5227    0.0000 C   0  0
   12.3467    9.5227    0.0000 C   0  0
   12.7578   10.2115    0.0000 C   0  0
   12.4146   10.9004    0.0000 C   0  0
   17.2932    9.4998    0.0000 C   0  0
   13.5227   10.2115    0.0000 C   0  0
   19.0521    8.0285    0.0000 C   0  0
   18.6103    8.7703    0.0000 C   0  0
   17.7500    8.7703    0.0000 C   0  0
    5.0000    5.3937    0.0000 C   0  0
   20.3696    7.2789    0.0000 C   0  0
   19.9252    8.0285    0.0000 C   0  0
   21.6944    6.5218    0.0000 C   0  0
   21.2528    7.2789    0.0000 C   0  0
   22.5778    6.5218    0.0000 C   0  0
   19.0141    9.4998    0.0000 C   0  0
   21.6718    8.0285    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 11 16  2  0
 16 17  1  0
  3 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
  2 13  2  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 22 28  2  0
 26 29  2  0
 15 29  1  0
 30 31  1  0
 31 32  2  0
  7 33  1  0
 34 35  1  0
 30 35  1  0
 36 37  1  0
 34 37  2  0
  4 38  1  0
 36 38  1  0
 28 32  1  0
 31 39  1  0
 37 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070085

> <Synonyms>
LMPR01070085

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070085

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/CC\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
27077

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   24.7121    6.7229    0.0000 C   0  0
   23.9869    6.3005    0.0000 C   0  0
   19.6466    6.3005    0.0000 C   0  0
   18.9214    6.7229    0.0000 C   0  0
   18.1989    6.3005    0.0000 C   0  0
   21.0942    5.4667    0.0000 C   0  0
   21.0942    6.3005    0.0000 C   0  0
   20.3717    6.7229    0.0000 C   0  0
   22.5391    6.3005    0.0000 C   0  0
   21.8140    6.7229    0.0000 C   0  0
   23.9869    5.4667    0.0000 C   0  0
   23.2645    6.7229    0.0000 C   0  0
    9.4819    6.3005    0.0000 C   0  0
    8.7124    6.7229    0.0000 C   0  0
   10.2155    6.7229    0.0000 C   0  0
    6.9478    5.0000    0.0000 C   0  0
    6.5310    5.4667    0.0000 C   0  0
   10.8630    6.3005    0.0000 C   0  0
   18.1070    6.3005    0.0000 C   0  0
   18.1070    5.4667    0.0000 C   0  0
   17.3819    6.7229    0.0000 C   0  0
   16.6621    6.3005    0.0000 C   0  0
   15.2227    6.3005    0.0000 C   0  0
   14.4976    6.7229    0.0000 C   0  0
   15.9424    6.7229    0.0000 C   0  0
   15.2227    5.4667    0.0000 C   0  0
   13.7779    6.3005    0.0000 C   0  0
   13.0583    6.7229    0.0000 C   0  0
    5.7501    6.7229    0.0000 C   0  0
    6.5310    6.3005    0.0000 C   0  0
   12.3386    6.3005    0.0000 C   0  0
   11.6187    6.7229    0.0000 C   0  0
    8.7124    7.1340    0.0000 C   0  0
    8.7124    7.5480    0.0000 C   0  0
    7.9760    6.3005    0.0000 C   0  0
    7.2507    6.7229    0.0000 C   0  0
   11.6187    7.5480    0.0000 C   0  0
    5.0000    6.3005    0.0000 C   0  0
    5.0000    5.4170    0.0000 C   0  0
    5.7501    5.0000    0.0000 C   0  0
    6.4530    7.1340    0.0000 C   0  0
    5.0554    7.1340    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  9 10  1  0
  7 10  1  0
  2 11  1  0
  2 12  2  0
  9 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 15 18  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 23 24  2  0
 22 25  2  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 18 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 35 36  2  0
 30 36  1  0
 17 30  2  0
 32 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 17 40  1  0
 29 41  1  0
 29 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070089

> <Synonyms>
LMPR01070089

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070089

> <Canonical_Smiles>
C\C=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(C)(C)\C=C\C1=C(C)CCCC1(C)C)/C.C\C=C\C=C(/C)\CCC=C(C)C

> <MMDid>
27078

> <Molecular_Formula>
C42H63

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.492975

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 O   0  0
    5.9271    5.6802    0.0000 C   0  0  1  0  0  0
   22.9946    8.3527    0.0000 O   0  0
   22.0145    7.7332    0.0000 C   0  0  1  0  0  0
   20.6299    6.0933    0.0000 C   0  0
   21.3183    6.5305    0.0000 C   0  0
   10.2475    6.5305    0.0000 C   0  0
    9.4984    6.9314    0.0000 C   0  0
   10.9399    6.9314    0.0000 C   0  0
   22.0145    6.9314    0.0000 C   0  0
    7.4010    5.7289    0.0000 C   0  0
   20.6299    7.7332    0.0000 C   0  0
   11.5676    6.5305    0.0000 C   0  0
   22.0145    6.0933    0.0000 C   0  0
   20.6299    6.9314    0.0000 C   0  0
   19.9292    6.5305    0.0000 C   0  0
   21.3183    8.1340    0.0000 C   0  0
   19.2288    6.9314    0.0000 C   0  0
   18.5322    6.5305    0.0000 C   0  0
   18.5322    5.7289    0.0000 C   0  0
   17.8359    6.9314    0.0000 C   0  0
   17.1435    6.5305    0.0000 C   0  0
   15.7585    6.5305    0.0000 C   0  0
   15.0623    6.9314    0.0000 C   0  0
   16.4510    6.9314    0.0000 C   0  0
   15.7585    5.7289    0.0000 C   0  0
   14.3698    6.5305    0.0000 C   0  0
   13.6773    6.9314    0.0000 C   0  0
    6.6478    6.9314    0.0000 C   0  0
    7.4010    6.5305    0.0000 C   0  0
   12.9848    6.5305    0.0000 C   0  0
   12.2924    6.9314    0.0000 C   0  0
    9.4984    7.7332    0.0000 C   0  0
    8.7898    6.5305    0.0000 C   0  0
    8.0935    6.9314    0.0000 C   0  0
   12.2924    7.7332    0.0000 C   0  0
    5.9271    6.5305    0.0000 C   0  0
    6.6478    5.2793    0.0000 C   0  0
    7.3242    7.3325    0.0000 C   0  0
    5.9797    7.3325    0.0000 C   0  0
    8.1294    5.2501    0.0000 C   0  0
   19.9622    8.1412    0.0000 C   0  0
  2  1  1  1
  4  3  1  1
  5  6  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  9 13  2  0
  6 14  1  0
  6 15  1  0
 15 16  1  0
  4 10  1  0
  4 17  1  0
 18 19  1  0
 19 20  1  0
 12 17  1  0
 19 21  2  0
 21 22  1  0
 12 15  2  0
 23 24  2  0
 22 25  2  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 13 32  1  0
  8 33  1  0
  8 34  1  0
 34 35  2  0
 30 35  1  0
 11 30  2  0
 32 36  1  0
 29 37  1  0
  2 37  1  0
  2 38  1  0
 11 38  1  0
 29 39  1  0
 29 40  1  0
 16 18  1  0
 11 41  1  0
 12 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070092

> <Synonyms>
LMPR01070092

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070092

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C)\CCC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27079

> <Molecular_Formula>
C40H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.44368

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    5.7127    5.4155    0.0000 C   0  0  1  0  0  0
   22.1368    7.5472    0.0000 C   0  0  1  0  0  0
   21.0180    5.5905    0.0000 C   0  0
   21.4275    6.3066    0.0000 C   0  0
    9.9960    6.2585    0.0000 C   0  0
    9.2799    6.6680    0.0000 C   0  0
   10.7088    6.6741    0.0000 C   0  0
   22.1402    6.7222    0.0000 C   0  0
    7.8579    5.0120    0.0000 C   0  0
    7.1417    5.4215    0.0000 C   0  0
   19.9917    7.9506    0.0000 C   0  0
   20.7079    7.5412    0.0000 C   0  0
   11.4250    6.2646    0.0000 C   0  0
   21.8430    5.5939    0.0000 C   0  0
   20.7113    6.7161    0.0000 C   0  0
   19.9986    6.3006    0.0000 C   0  0
   21.4206    7.9566    0.0000 C   0  0
   19.2824    6.7101    0.0000 C   0  0
   18.5696    6.2947    0.0000 C   0  0
   18.5732    5.4697    0.0000 C   0  0
   17.8535    6.7041    0.0000 C   0  0
   17.1407    6.2887    0.0000 C   0  0
   15.7117    6.2825    0.0000 C   0  0
   14.9956    6.6921    0.0000 C   0  0
   16.4245    6.6981    0.0000 C   0  0
   15.7153    5.4576    0.0000 C   0  0
   14.2828    6.2766    0.0000 C   0  0
   13.5667    6.6861    0.0000 C   0  0
    6.4220    6.6560    0.0000 C   0  0
    7.1382    6.2465    0.0000 C   0  0
   12.8539    6.2706    0.0000 C   0  0
   12.1378    6.6800    0.0000 C   0  0
    9.2764    7.4931    0.0000 C   0  0
    8.5671    6.2525    0.0000 C   0  0
    7.8509    6.6620    0.0000 C   0  0
   12.1342    7.5050    0.0000 C   0  0
    5.7093    6.2405    0.0000 C   0  0
    6.4289    5.0059    0.0000 C   0  0
    6.8315    7.3722    0.0000 C   0  0
    6.0065    7.3687    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8495    7.9627    0.0000 O   0  0
  1 41  1  1
  2 42  1  1
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
  7 13  2  0
  4 14  1  0
  4 15  1  0
 15 16  1  0
  2  8  1  0
  2 17  1  0
 18 19  1  0
 19 20  1  0
 12 17  1  0
 19 21  2  0
 21 22  1  0
 12 15  2  0
 23 24  2  0
 22 25  2  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 13 32  1  0
  6 33  1  0
  6 34  1  0
 34 35  1  0
 30 35  1  0
 10 30  2  0
 32 36  1  0
 29 37  1  0
  1 37  1  0
  1 38  1  0
 10 38  1  0
 29 39  1  0
 29 40  1  0
 16 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070093

> <Synonyms>
LMPR01070093

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070093

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC1=C(C)C[C@@H](O)CC1(C)C)/C)\CCC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27080

> <Molecular_Formula>
C40H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.45933

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    5.0000    6.2957    0.0000 O   0  0
    5.7977    6.9139    0.0000 C   0  0  1  0  0  0
   20.3917    8.7760    0.0000 C   0  0  1  0  0  0
   21.0659    9.3386    0.0000 O   0  0
   19.1383    7.2873    0.0000 C   0  0
   19.7712    7.6849    0.0000 C   0  0
    9.7088    7.6849    0.0000 C   0  0
    9.0371    8.0487    0.0000 C   0  0
   10.3610    8.0487    0.0000 C   0  0
   20.3917    8.0487    0.0000 C   0  0
    7.4902    6.5503    0.0000 C   0  0
    7.1410    6.9575    0.0000 C   0  0
   18.5150    9.3386    0.0000 C   0  0
   19.1383    8.7760    0.0000 C   0  0
   10.9137    7.6849    0.0000 C   0  0
   20.3917    7.2873    0.0000 C   0  0
   19.1383    8.0487    0.0000 C   0  0
   18.5150    7.6849    0.0000 C   0  0
   19.7712    9.1397    0.0000 C   0  0
   17.8800    8.0487    0.0000 C   0  0
   17.2446    7.6849    0.0000 C   0  0
   17.2446    6.9575    0.0000 C   0  0
   16.6117    8.0487    0.0000 C   0  0
   15.9813    7.6849    0.0000 C   0  0
   14.7205    7.6849    0.0000 C   0  0
   14.0925    8.0487    0.0000 C   0  0
   15.3534    8.0487    0.0000 C   0  0
   14.7205    6.9575    0.0000 C   0  0
   13.4621    7.6849    0.0000 C   0  0
   12.8342    8.0487    0.0000 C   0  0
    6.4427    8.0487    0.0000 C   0  0
    7.1410    7.6849    0.0000 C   0  0
   12.2062    7.6849    0.0000 C   0  0
   11.5781    8.0487    0.0000 C   0  0
    9.0371    8.7760    0.0000 C   0  0
    8.3920    7.6849    0.0000 C   0  0
    7.7713    8.0487    0.0000 C   0  0
   11.5781    8.7760    0.0000 C   0  0
    5.7977    7.6849    0.0000 C   0  0
    6.4427    6.5503    0.0000 C   0  0
    7.0634    8.4123    0.0000 C   0  0
    5.8316    8.4123    0.0000 C   0  0
    8.7746    6.0580    0.0000 C   0  0  2  0  0  0
    8.1957    5.0551    0.0000 C   0  0  2  0  0  0
    7.0753    5.3487    0.0000 O   0  0
    5.9619    5.0301    0.0000 C   0  0  2  0  0  0
    6.5408    6.0332    0.0000 C   0  0
    7.6612    5.7399    0.0000 C   0  0
    9.3637    5.9002    0.0000 O   0  0
    5.8848    5.8575    0.0000 O   0  0
    8.7700    5.2091    0.0000 C   0  0
    9.1318    5.0000    0.0000 O   0  0
    8.1670    6.2457    0.0000 O   0  0
   24.4891    9.4171    0.0000 C   0  0  2  0  0  0
   23.9870    8.5474    0.0000 C   0  0  2  0  0  0
   23.0153    8.8020    0.0000 O   0  0
   22.0497    8.5257    0.0000 C   0  0  2  0  0  0
   22.5517    9.3956    0.0000 C   0  0
   23.5234    9.1412    0.0000 C   0  0
   25.0000    9.2803    0.0000 O   0  0
   21.9827    9.2432    0.0000 O   0  0
   24.4851    8.6808    0.0000 C   0  0
   24.7989    8.4995    0.0000 O   0  0
   23.9622    9.5799    0.0000 O   0  0
  2  1  1  1
  3  4  1  1
  5  6  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
  9 15  2  0
  6 16  1  0
  6 17  1  0
 17 18  1  0
  3 10  1  0
  3 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 14 19  1  0
 21 23  2  0
 23 24  1  0
 14 17  2  0
 25 26  2  0
 24 27  2  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 29 30  2  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 15 34  1  0
  8 35  1  0
  8 36  1  0
 36 37  2  0
 32 37  1  0
 12 32  2  0
 34 38  1  0
 31 39  1  0
  2 39  1  0
  2 40  1  0
 12 40  1  0
 31 41  1  0
 31 42  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 43 49  1  0
 43 44  1  1
 46 45  1  1
 44 45  1  1
 47 50  1  0
 44 51  1  0
 51 52  1  0
 48 53  1  0
  1 46  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 54 60  1  0
 54 55  1  1
 57 56  1  1
 55 56  1  1
 58 61  1  0
 55 62  1  0
 62 63  1  0
 59 64  1  0
  4 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070099

> <Synonyms>
LMPR01070099

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070099

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O

> <MMDid>
27081

> <Molecular_Formula>
C52H76O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.53368

$$$$

  SciTegic01210910592D

 66 69  0  0  0  0            999 V2000
   21.0128    9.0849    0.0000 C   0  0  1  0  0  0
   21.7078    9.6714    0.0000 O   0  0
   19.7012    7.5332    0.0000 C   0  0
   20.3534    7.9476    0.0000 C   0  0
    9.8777    7.9476    0.0000 C   0  0
    9.1675    8.3267    0.0000 C   0  0
   10.5600    8.3267    0.0000 C   0  0
   21.0128    8.3267    0.0000 C   0  0
   19.0466    9.6714    0.0000 C   0  0
   19.7012    9.0849    0.0000 C   0  0
   11.1488    7.9476    0.0000 C   0  0
   21.0128    7.5332    0.0000 C   0  0
   19.7012    8.3267    0.0000 C   0  0
   19.0466    7.9476    0.0000 C   0  0
   20.3534    9.4639    0.0000 C   0  0
   18.3591    8.3267    0.0000 C   0  0
   17.7198    7.9476    0.0000 C   0  0
   17.7198    7.1868    0.0000 C   0  0
   17.0627    8.3267    0.0000 C   0  0
   16.4082    7.9476    0.0000 C   0  0
   15.0940    7.9476    0.0000 C   0  0
   14.4369    8.3267    0.0000 C   0  0
   15.7486    8.3267    0.0000 C   0  0
   15.0940    7.1868    0.0000 C   0  0
   13.7823    7.9476    0.0000 C   0  0
   13.1200    8.3267    0.0000 C   0  0
   12.4605    7.9476    0.0000 C   0  0
   11.8111    8.3267    0.0000 C   0  0
    9.1675    9.0849    0.0000 C   0  0
    8.5154    7.9476    0.0000 C   0  0
    7.8583    8.3267    0.0000 C   0  0
   11.8111    9.0849    0.0000 C   0  0
    5.8490    7.1868    0.0000 C   0  0  1  0  0  0
    7.6308    6.8129    0.0000 C   0  0
    7.2264    7.2374    0.0000 C   0  0
    6.5441    8.3747    0.0000 C   0  0
    7.2264    7.9955    0.0000 C   0  0
    5.8490    7.9955    0.0000 C   0  0
    6.5441    6.8129    0.0000 C   0  0
    7.1658    8.7538    0.0000 C   0  0
    5.8895    8.7538    0.0000 C   0  0
    6.5441    6.4008    0.0000 O   0  0
    5.0000    6.4008    0.0000 O   0  0
   20.3431   10.1494    0.0000 O   0  0
    8.7033    5.8943    0.0000 C   0  0  2  0  0  0
    8.2140    5.0466    0.0000 C   0  0  2  0  0  0
    7.2670    5.2947    0.0000 O   0  0
    6.3259    5.0255    0.0000 C   0  0  2  0  0  0
    6.8152    5.8733    0.0000 C   0  0
    7.7622    5.6254    0.0000 C   0  0
    9.2012    5.7609    0.0000 O   0  0
    6.2606    5.7248    0.0000 O   0  0
    8.6994    5.1767    0.0000 C   0  0
    9.0053    5.0000    0.0000 O   0  0
    8.1898    6.0529    0.0000 O   0  0
   24.5805    9.9693    0.0000 C   0  0  2  0  0  0
   24.1683    9.2551    0.0000 C   0  0  2  0  0  0
   23.3704    9.4642    0.0000 O   0  0
   22.5776    9.2374    0.0000 C   0  0  2  0  0  0
   22.9899    9.9517    0.0000 C   0  0
   23.7876    9.7428    0.0000 C   0  0
   25.0000    9.8569    0.0000 O   0  0
   22.5226    9.8265    0.0000 O   0  0
   24.5772    9.3647    0.0000 C   0  0
   24.8349    9.2159    0.0000 O   0  0
   24.1478   10.1029    0.0000 O   0  0
  1  2  1  1
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
  7 11  2  0
  4 12  1  0
  4 13  1  0
 13 14  1  0
  1  8  1  0
  1 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 10 15  1  0
 17 19  2  0
 19 20  1  0
 10 13  2  0
 21 22  2  0
 20 23  2  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 11 28  1  0
  6 29  1  0
  6 30  1  0
 30 31  2  0
 28 32  1  0
 34 35  1  0
 36 37  1  0
 35 37  2  0
 36 38  1  0
 33 38  1  0
 33 39  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 39 42  2  0
 33 43  1  1
 37 31  1  0
 15 44  2  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 45 51  1  0
 45 46  1  1
 48 47  1  1
 46 47  1  1
 49 52  1  0
 46 53  1  0
 53 54  1  0
 50 55  1  0
 43 48  1  0
 59 60  1  0
 60 61  1  0
 61 56  1  0
 56 62  1  0
 56 57  1  1
 59 58  1  1
 57 58  1  1
 60 63  1  0
 57 64  1  0
 64 65  1  0
 61 66  1  0
  2 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070100

> <Synonyms>
LMPR01070100

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070100

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)\C=C\C=C(/C)\C=C\C3=C(C)C(=O)[C@H](CC3(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O

> <MMDid>
27082

> <Molecular_Formula>
C52H72O14

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.49221

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
   20.6597    7.6278    0.0000 C   0  0  1  0  0  0
   21.3419    8.2012    0.0000 O   0  0
   19.3793    6.1101    0.0000 C   0  0
   20.0170    6.5153    0.0000 C   0  0
    9.7684    6.5153    0.0000 C   0  0
    9.0787    6.8861    0.0000 C   0  0
   10.4357    6.8861    0.0000 C   0  0
   20.6597    6.8861    0.0000 C   0  0
   18.7389    8.2012    0.0000 C   0  0
   19.3793    7.6278    0.0000 C   0  0
   11.0141    6.5153    0.0000 C   0  0
   20.6597    6.1101    0.0000 C   0  0
   19.3793    6.8861    0.0000 C   0  0
   18.7389    6.5153    0.0000 C   0  0
   20.0170    7.9986    0.0000 C   0  0
   18.0642    6.8861    0.0000 C   0  0
   17.4412    6.5153    0.0000 C   0  0
   17.4412    5.7688    0.0000 C   0  0
   16.7984    6.8861    0.0000 C   0  0
   16.1583    6.5153    0.0000 C   0  0
   14.8729    6.5153    0.0000 C   0  0
   14.2301    6.8861    0.0000 C   0  0
   15.5130    6.8861    0.0000 C   0  0
   14.8729    5.7688    0.0000 C   0  0
   13.5874    6.5153    0.0000 C   0  0
   12.9422    6.8861    0.0000 C   0  0
   12.2972    6.5153    0.0000 C   0  0
   11.6593    6.8861    0.0000 C   0  0
    9.0787    7.6278    0.0000 C   0  0
    8.4385    6.5153    0.0000 C   0  0
    7.7933    6.8861    0.0000 C   0  0
   11.6593    7.6278    0.0000 C   0  0
    5.8354    5.7688    0.0000 C   0  0  1  0  0  0
    7.5708    5.4055    0.0000 C   0  0
    7.1778    5.8207    0.0000 C   0  0
    6.5177    6.9331    0.0000 C   0  0
    7.1778    6.5623    0.0000 C   0  0
    5.8354    6.5623    0.0000 C   0  0
    6.5177    5.4055    0.0000 C   0  0
    7.1208    7.3039    0.0000 C   0  0
    5.8702    7.3039    0.0000 C   0  0
    6.5177    5.0000    0.0000 O   0  0
    5.0000    5.0965    0.0000 O   0  0
   24.5086    8.6887    0.0000 C   0  0  2  0  0  0
   24.0257    7.8521    0.0000 C   0  0  2  0  0  0
   23.0911    8.0970    0.0000 O   0  0
   22.1622    7.8313    0.0000 C   0  0  2  0  0  0
   22.6452    8.6680    0.0000 C   0  0
   23.5798    8.4233    0.0000 C   0  0
   25.0000    8.5571    0.0000 O   0  0
   22.0978    8.5214    0.0000 O   0  0
   24.5048    7.9805    0.0000 C   0  0
   24.8066    7.8061    0.0000 O   0  0
   24.0017    8.8453    0.0000 O   0  0
  1  2  1  1
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
  7 11  2  0
  4 12  1  0
  4 13  1  0
 13 14  1  0
  1  8  1  0
  1 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 10 15  1  0
 17 19  2  0
 19 20  1  0
 10 13  2  0
 21 22  2  0
 20 23  2  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 11 28  1  0
  6 29  1  0
  6 30  1  0
 30 31  2  0
 28 32  1  0
 34 35  1  0
 36 37  1  0
 35 37  2  0
 36 38  1  0
 33 38  1  0
 33 39  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 39 42  2  0
 33 43  1  1
 37 31  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 44 50  1  0
 44 45  1  1
 47 46  1  1
 45 46  1  1
 48 51  1  0
 45 52  1  0
 52 53  1  0
 49 54  1  0
  2 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070101

> <Synonyms>
LMPR01070101

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070101

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O

> <MMDid>
27083

> <Molecular_Formula>
C46H64O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.46012

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
   23.8747    6.4364    0.0000 C   0  0
   24.2835    7.1530    0.0000 C   0  0
   19.9969    7.1312    0.0000 C   0  0
   19.2803    7.5401    0.0000 C   0  0
    9.9948    7.0805    0.0000 C   0  0
    9.2783    7.4893    0.0000 C   0  0
   10.7071    7.4967    0.0000 C   0  0
   18.5680    7.1240    0.0000 C   0  0
    7.8578    5.8323    0.0000 C   0  0
    7.1412    6.2411    0.0000 C   0  0
   21.4300    6.3135    0.0000 C   0  0
   21.4258    7.1385    0.0000 C   0  0
   11.4237    7.0878    0.0000 C   0  0
   20.7092    7.5473    0.0000 C   0  0
   22.8546    7.1457    0.0000 C   0  0
   22.1381    7.5546    0.0000 C   0  0
   23.5670    7.5618    0.0000 C   0  0
   18.5722    6.2991    0.0000 C   0  0
   17.8515    7.5328    0.0000 C   0  0
   17.1392    7.1168    0.0000 C   0  0
   15.7102    7.1095    0.0000 C   0  0
   14.9937    7.5183    0.0000 C   0  0
   16.4227    7.5257    0.0000 C   0  0
   15.7145    6.2845    0.0000 C   0  0
   14.2814    7.1022    0.0000 C   0  0
   13.5649    7.5111    0.0000 C   0  0
    6.4206    7.4749    0.0000 C   0  0
    7.1370    7.0660    0.0000 C   0  0
   12.8526    7.0950    0.0000 C   0  0
   12.1360    7.5039    0.0000 C   0  0
    9.2741    8.3143    0.0000 C   0  0
    8.5659    7.0733    0.0000 C   0  0
    7.8494    7.4821    0.0000 C   0  0
   12.1318    8.3288    0.0000 C   0  0
    5.7082    7.0589    0.0000 C   0  0
    5.7124    6.2338    0.0000 C   0  0  1  0  0  0
    6.4289    5.8249    0.0000 C   0  0
    6.8294    8.1915    0.0000 C   0  0
    6.0045    8.1873    0.0000 C   0  0
   25.0000    6.7441    0.0000 C   0  0
   24.6923    7.8695    0.0000 O   0  0
    5.0000    5.8177    0.0000 O   0  0
    6.4331    5.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
  7 13  2  0
 12 14  2  0
  3 14  1  0
 15 16  2  0
 12 16  1  0
  2 41  1  0
  2 17  1  0
 15 17  1  0
 19 20  1  0
 21 22  2  0
 20 23  2  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  2  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 13 30  1  0
  6 31  1  0
  6 32  1  0
 32 33  2  0
 28 33  1  0
 10 28  2  0
 30 34  1  0
 27 35  1  0
 35 36  1  0
 36 37  1  0
 10 37  1  0
 27 38  1  0
 27 39  1  0
  2 40  1  0
 36 42  1  1
 37 43  2  0
  8 18  1  0
  8 19  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070102

> <Synonyms>
LMPR01070102

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070102

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C)/C)\C=C\CC(C)(C)O

> <MMDid>
27084

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 49 50  0  0  0  0            999 V2000
   22.9817    9.4861    0.0000 C   0  0  1  0  0  0
   22.6741    7.5350    0.0000 C   0  0
   22.2637    8.2506    0.0000 C   0  0
   10.8322    8.2835    0.0000 C   0  0
   10.1189    8.6981    0.0000 C   0  0
   11.5478    8.6940    0.0000 C   0  0
   22.9793    8.6611    0.0000 C   0  0  1  0  0  0
   20.8395    9.9047    0.0000 C   0  0
   21.5528    9.4902    0.0000 C   0  0
   12.2611    8.2794    0.0000 C   0  0
   21.8491    7.5373    0.0000 C   0  0
   21.5504    8.6652    0.0000 C   0  0
   20.8347    8.2548    0.0000 C   0  0
   22.2684    9.9007    0.0000 C   0  0
   20.1215    8.6693    0.0000 C   0  0
   19.4058    8.2589    0.0000 C   0  0
   19.4034    7.4338    0.0000 C   0  0
   18.6925    8.6735    0.0000 C   0  0
   17.9769    8.2629    0.0000 C   0  0
   16.5479    8.2671    0.0000 C   0  0
   15.8347    8.6816    0.0000 C   0  0
   17.2636    8.6775    0.0000 C   0  0
   16.5455    7.4421    0.0000 C   0  0
   15.1190    8.2712    0.0000 C   0  0
   14.4057    8.6857    0.0000 C   0  0
    7.9744    8.2918    0.0000 C   0  0
   13.6900    8.2753    0.0000 C   0  0
   12.9768    8.6898    0.0000 C   0  0
   10.1213    9.5231    0.0000 C   0  0
    9.4033    8.2877    0.0000 C   0  0
    8.6900    8.7022    0.0000 C   0  0
   12.9791    9.5149    0.0000 C   0  0
    8.6852    7.0521    0.0000 C   0  0
    7.9719    7.4667    0.0000 C   0  0
    7.2611    8.7064    0.0000 C   0  0
    6.5454    8.2958    0.0000 C   0  0  2  0  0  0
    7.2563    7.0563    0.0000 C   0  0
    7.6756    9.4196    0.0000 C   0  0
    6.8506    9.4220    0.0000 C   0  0
    6.5430    7.4709    0.0000 C   0  0  1  0  0  0
    5.8250    6.2355    0.0000 S   0  0
   23.6973    9.8965    0.0000 O   0  0
    5.8273    7.0605    0.0000 O   0  0
    5.8321    8.7104    0.0000 O   0  0
   23.6926    8.2465    0.0000 O   0  0
    6.6499    6.2331    0.0000 O   0  0
    5.0000    6.2378    0.0000 O   0  0
    5.8226    5.4105    0.0000 O   0  0
    5.1069    5.0000    0.0000 Na  0  0
  1 42  1  1
  2  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  8  9  1  0
  6 10  2  0
  3 11  1  0
  3 12  1  0
 12 13  1  0
  1  7  1  0
  1 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
  9 14  1  0
 16 18  2  0
 18 19  1  0
  9 12  2  0
 20 21  2  0
 19 22  2  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 24 25  2  0
 25 27  1  0
 27 28  2  0
 10 28  1  0
  5 29  1  0
  5 30  1  0
 30 31  2  0
 26 31  1  0
 28 32  1  0
 33 34  1  0
 35 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 40 43  1  1
 36 44  1  6
  7 45  1  6
 43 41  1  0
 41 46  2  0
 41 47  2  0
 41 48  1  0
 48 49  1  0
 40 36  1  0
 40 37  1  0
 26 35  1  0
 26 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070105

> <Synonyms>
LMPR01070105

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070105

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](OS(=O)(=O)O[Na])[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C

> <MMDid>
27085

> <Molecular_Formula>
C40H55NaO7S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.356621

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    5.7195    5.4388    0.0000 C   0  0  1  0  0  0
    6.0455    7.3870    0.0000 C   0  0
    6.4491    6.6675    0.0000 C   0  0
   17.8799    6.5268    0.0000 C   0  0
   18.5892    6.1056    0.0000 C   0  0
   17.1604    6.1231    0.0000 C   0  0
    5.7296    6.2638    0.0000 C   0  0  1  0  0  0
    7.8577    5.0000    0.0000 C   0  0
    7.1484    5.4212    0.0000 C   0  0
   16.4511    6.5444    0.0000 C   0  0
    6.8704    7.3768    0.0000 C   0  0
    7.1585    6.2462    0.0000 C   0  0
    7.8780    6.6498    0.0000 C   0  0
    6.4288    5.0176    0.0000 C   0  0
    8.5873    6.2286    0.0000 C   0  0
    9.3068    6.6323    0.0000 C   0  0
    9.3170    7.4573    0.0000 C   0  0
   10.0162    6.2110    0.0000 C   0  0
   10.7357    6.6148    0.0000 C   0  0
   12.1645    6.5971    0.0000 C   0  0
   12.8738    6.1759    0.0000 C   0  0
   11.4450    6.1935    0.0000 C   0  0
   12.1746    7.4221    0.0000 C   0  0
   13.5933    6.5795    0.0000 C   0  0
   14.3027    6.1583    0.0000 C   0  0
   20.7375    6.4917    0.0000 C   0  0
   15.0221    6.5620    0.0000 C   0  0
   15.7315    6.1407    0.0000 C   0  0
   18.5791    5.2806    0.0000 C   0  0
   19.3087    6.5092    0.0000 C   0  0
   20.0180    6.0880    0.0000 C   0  0
   15.7213    5.3158    0.0000 C   0  0
   20.0384    7.7379    0.0000 C   0  0
   20.7477    7.3167    0.0000 C   0  0
   21.4469    6.0703    0.0000 C   0  0
   22.1664    6.4741    0.0000 C   0  0  2  0  0  0
   21.4672    7.7203    0.0000 C   0  0
   21.0256    5.3611    0.0000 C   0  0
   21.8505    5.3509    0.0000 C   0  0
   22.1765    7.2990    0.0000 C   0  0  2  0  0  0
    5.0000    5.0351    0.0000 O   0  0
   22.8961    7.7027    0.0000 O   0  0
   22.8757    6.0528    0.0000 O   0  0
    5.0203    6.6851    0.0000 O   0  0
   21.4773    8.5452    0.0000 O   0  0
  1 41  1  1
  2  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  8  9  1  0
  6 10  2  0
  3 11  1  0
  3 12  1  0
 12 13  1  0
  1  7  1  0
  1 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
  9 14  1  0
 16 18  2  0
 18 19  1  0
  9 12  2  0
 20 21  2  0
 19 22  2  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 24 25  2  0
 25 27  1  0
 27 28  2  0
 10 28  1  0
  5 29  1  0
  5 30  1  0
 30 31  2  0
 26 31  1  0
 28 32  1  0
 33 34  1  0
 35 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 36 43  1  6
  7 44  1  6
 37 45  2  0
 26 35  1  0
 26 34  2  0
 37 40  1  0
 36 40  1  0
 40 42  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070106

> <Synonyms>
LMPR01070106

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070106

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C

> <MMDid>
27086

> <Molecular_Formula>
C40H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.397125

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    6.4370    5.8293    0.0000 C   0  0
    5.9580    6.1058    0.0000 C   0  0  1  0  0  0
    5.4750    5.8293    0.0000 C   0  0
    5.4750    5.2764    0.0000 C   0  0  1  0  0  0
    5.9580    5.0000    0.0000 C   0  0
    6.4370    5.2764    0.0000 C   0  0
    5.5666    6.4972    0.0000 C   0  0
    6.3493    6.4972    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    6.9158    5.0000    0.0000 C   0  0
    6.9158    6.1058    0.0000 C   0  0
    7.3948    5.8293    0.0000 C   0  0
    7.8777    6.1058    0.0000 C   0  0
    8.3565    5.8293    0.0000 C   0  0
    8.8355    6.1058    0.0000 C   0  0
    9.3145    5.8293    0.0000 C   0  0
    9.7935    6.1058    0.0000 C   0  0
   10.2725    5.8293    0.0000 C   0  0
   10.7513    6.1058    0.0000 C   0  0
   11.2303    5.8293    0.0000 C   0  0
   11.7093    6.1058    0.0000 C   0  0
   12.1882    5.8293    0.0000 C   0  0
   12.6672    6.1058    0.0000 C   0  0
   13.1461    5.8293    0.0000 C   0  0
   13.6250    6.1058    0.0000 C   0  0
   14.1040    5.8293    0.0000 C   0  0
   14.5830    6.1058    0.0000 C   0  0
   15.0620    5.8293    0.0000 C   0  0
    7.8777    6.6588    0.0000 C   0  0
    9.7935    6.6588    0.0000 C   0  0
   12.1882    5.2764    0.0000 C   0  0
   14.1040    5.2764    0.0000 C   0  0
   15.5408    6.1058    0.0000 C   0  0
   16.0198    5.8293    0.0000 C   0  0  1  0  0  0
   16.4988    6.1058    0.0000 C   0  0
   16.4988    6.6588    0.0000 C   0  0  1  0  0  0
   16.0198    6.9353    0.0000 C   0  0
   15.5408    6.6588    0.0000 C   0  0
   16.4072    5.4381    0.0000 C   0  0
   15.6246    5.4381    0.0000 C   0  0
   16.9777    6.9353    0.0000 O   0  0
   15.0620    6.9353    0.0000 C   0  0
   19.5680    6.1766    0.0000 C   0  0
   20.0485    6.4503    0.0000 C   0  0
   20.5259    6.1710    0.0000 C   0  0
   19.0805    6.4375    0.0000 O   0  0
   20.9326    6.4058    0.0000 C   0  0
   21.3393    6.1710    0.0000 C   0  0
   21.7461    6.4058    0.0000 C   0  0
   22.1528    6.1710    0.0000 C   0  0
   22.5596    6.4058    0.0000 C   0  0
   22.9663    6.1710    0.0000 C   0  0
   23.3730    6.4058    0.0000 C   0  0
   23.7798    6.1710    0.0000 C   0  0
   24.1865    6.4058    0.0000 C   0  0
   24.5933    6.1710    0.0000 C   0  0
   25.0000    6.4058    0.0000 C   0  0
   24.5933    5.7332    0.0000 C   0  0
   19.5680    5.6557    0.0000 O   0  0
   19.4830    7.5211    0.0000 C   0  0  2  0  0  0
   19.0599    6.7880    0.0000 C   0  0  2  0  0  0
   18.2409    7.0026    0.0000 O   0  0
   17.4269    6.7697    0.0000 C   0  0  2  0  0  0
   17.8501    7.5030    0.0000 C   0  0
   18.6691    7.2885    0.0000 C   0  0
   19.9137    7.4057    0.0000 O   0  0
   17.3705    7.3745    0.0000 O   0  0
   19.4797    6.9005    0.0000 C   0  0
   19.0389    7.6582    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  2  7  1  1
  2  8  1  6
  4  9  1  1
  6 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 17 30  1  0
 22 31  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 34 39  1  1
 34 40  1  6
 36 41  1  1
 38 42  1  0
 28 33  1  0
 43 44  1  0
 44 45  1  0
 46 43  1  0
 47 45  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 56 58  1  0
 43 59  2  0
 63 64  1  0
 64 65  1  0
 65 60  1  0
 60 66  1  0
 60 61  1  1
 63 62  1  1
 61 62  1  1
 64 67  1  0
 61 68  1  0
 65 69  1  0
 41 63  1  0
 68 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070108

> <Synonyms>
LMPR01070108

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070108

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)\C)\C)C(C)(C)C2)C)C(O)C(O)[C@@H]1O

> <MMDid>
27087

> <Molecular_Formula>
C61H94O8

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.69487

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    6.3560    5.7826    0.0000 C   0  0
    5.9040    6.0435    0.0000 C   0  0  1  0  0  0
    5.4483    5.7826    0.0000 C   0  0
    5.4483    5.2608    0.0000 C   0  0  1  0  0  0
    5.9040    5.0000    0.0000 C   0  0
    6.3560    5.2608    0.0000 C   0  0
    5.5347    6.4129    0.0000 C   0  0
    6.2733    6.4129    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    6.8079    5.0000    0.0000 C   0  0
    6.8079    6.0435    0.0000 C   0  0
    7.2599    5.7826    0.0000 C   0  0
    7.7156    6.0435    0.0000 C   0  0
    8.1675    5.7826    0.0000 C   0  0
    8.6195    6.0435    0.0000 C   0  0
    9.0715    5.7826    0.0000 C   0  0
    9.5235    6.0435    0.0000 C   0  0
    9.9755    5.7826    0.0000 C   0  0
   10.4273    6.0435    0.0000 C   0  0
   10.8794    5.7826    0.0000 C   0  0
   11.3314    6.0435    0.0000 C   0  0
   11.7834    5.7826    0.0000 C   0  0
   12.2354    6.0435    0.0000 C   0  0
   12.6872    5.7826    0.0000 C   0  0
   13.1392    6.0435    0.0000 C   0  0
   13.5913    5.7826    0.0000 C   0  0
   14.0432    6.0435    0.0000 C   0  0
   14.4953    5.7826    0.0000 C   0  0
    7.7156    6.5653    0.0000 C   0  0
    9.5235    6.5653    0.0000 C   0  0
   11.7834    5.2608    0.0000 C   0  0
   13.5913    5.2608    0.0000 C   0  0
   14.9471    6.0435    0.0000 C   0  0
   15.3991    5.7826    0.0000 C   0  0  1  0  0  0
   15.8511    6.0435    0.0000 C   0  0
   15.8511    6.5653    0.0000 C   0  0  1  0  0  0
   15.3991    6.8262    0.0000 C   0  0
   14.9471    6.5653    0.0000 C   0  0
   15.7647    5.4134    0.0000 C   0  0
   15.0262    5.4134    0.0000 C   0  0
   16.3031    6.8262    0.0000 O   0  0
   14.4953    6.8262    0.0000 C   0  0
   18.9357    6.0151    0.0000 C   0  0
   19.3892    6.2734    0.0000 C   0  0
   19.8396    6.0098    0.0000 C   0  0
   18.4757    6.2613    0.0000 O   0  0
   20.2235    6.2314    0.0000 C   0  0
   20.6073    6.0098    0.0000 C   0  0
   20.9912    6.2314    0.0000 C   0  0
   21.3750    6.0098    0.0000 C   0  0
   21.7588    6.2314    0.0000 C   0  0
   22.1426    6.0098    0.0000 C   0  0
   22.5265    6.2314    0.0000 C   0  0
   22.9103    6.0098    0.0000 C   0  0
   23.2941    6.2314    0.0000 C   0  0
   23.6779    6.0098    0.0000 C   0  0
   24.0618    6.2314    0.0000 C   0  0
   24.5121    5.9714    0.0000 C   0  0
   25.0000    6.2531    0.0000 C   0  0
   24.5121    5.3674    0.0000 C   0  0
   18.7484    7.3726    0.0000 C   0  0  2  0  0  0
   18.3353    6.6569    0.0000 C   0  0  2  0  0  0
   17.5357    6.8664    0.0000 O   0  0
   16.7410    6.6390    0.0000 C   0  0  2  0  0  0
   17.1542    7.3549    0.0000 C   0  0
   17.9538    7.1456    0.0000 C   0  0
   19.1688    7.2600    0.0000 O   0  0
   16.6860    7.2295    0.0000 O   0  0
   18.7451    6.7667    0.0000 C   0  0
   18.3148    7.5065    0.0000 O   0  0
   18.9357    5.4957    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  2  7  1  1
  2  8  1  6
  4  9  1  1
  6 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 17 30  1  0
 22 31  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 34 39  1  1
 34 40  1  6
 36 41  1  1
 38 42  1  0
 28 33  1  0
 43 44  1  0
 44 45  1  0
 46 43  1  0
 47 45  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 61 67  1  0
 61 62  1  1
 64 63  1  1
 62 63  1  1
 65 68  1  0
 62 69  1  0
 66 70  1  0
 41 64  1  0
 69 46  1  0
 43 71  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070109

> <Synonyms>
LMPR01070109

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070109

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)\C)\C)C(C)(C)C2)C)C(O)C(O)[C@@H]1O

> <MMDid>
27088

> <Molecular_Formula>
C63H98O8

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
982.72617

$$$$

  SciTegic01210910592D

 96 98  0  0  0  0            999 V2000
   11.8160    7.0672    0.0000 C   0  0
   11.5195    7.2386    0.0000 C   0  0  1  0  0  0
   11.2201    7.0672    0.0000 C   0  0
   11.2201    6.7245    0.0000 C   0  0  1  0  0  0
   11.5195    6.5531    0.0000 C   0  0
   11.8160    6.7245    0.0000 C   0  0
   11.2767    7.4814    0.0000 C   0  0
   11.7617    7.4814    0.0000 C   0  0
   10.9253    6.5531    0.0000 O   0  0
   12.1130    6.5531    0.0000 C   0  0
   12.1130    7.2386    0.0000 C   0  0
   12.4101    7.0672    0.0000 C   0  0
   12.7095    7.2386    0.0000 C   0  0
   13.0066    7.0672    0.0000 C   0  0
   13.3030    7.2386    0.0000 C   0  0
   13.6001    7.0672    0.0000 C   0  0
   13.8972    7.2386    0.0000 C   0  0
   14.1937    7.0672    0.0000 C   0  0
   14.4907    7.2386    0.0000 C   0  0
   14.7878    7.0672    0.0000 C   0  0
   15.0849    7.2386    0.0000 C   0  0
   15.3814    7.0672    0.0000 C   0  0
   15.6784    7.2386    0.0000 C   0  0
   15.9755    7.0672    0.0000 C   0  0
   16.2720    7.2386    0.0000 C   0  0
   16.5691    7.0672    0.0000 C   0  0
   16.8662    7.2386    0.0000 C   0  0
   17.1632    7.0672    0.0000 C   0  0
   12.7095    7.5814    0.0000 C   0  0
   13.8972    7.5814    0.0000 C   0  0
   15.3814    6.7245    0.0000 C   0  0
   16.5691    6.7245    0.0000 C   0  0
   17.4597    7.2386    0.0000 C   0  0
   17.7568    7.0672    0.0000 C   0  0  1  0  0  0
   18.0539    7.2386    0.0000 C   0  0
   18.0539    7.5814    0.0000 C   0  0  1  0  0  0
   17.7568    7.7528    0.0000 C   0  0
   17.4597    7.5814    0.0000 C   0  0
   17.9967    6.8244    0.0000 C   0  0
   17.5117    6.8244    0.0000 C   0  0
   18.3504    7.7528    0.0000 O   0  0
   17.1632    7.7528    0.0000 C   0  0
   20.0984    7.1702    0.0000 O   0  0
   25.0000    7.1869    0.0000 C   0  0
   24.5698    6.9385    0.0000 C   0  0
   24.1397    7.1869    0.0000 C   0  0
   23.7095    6.9385    0.0000 C   0  0
   23.2793    7.1869    0.0000 C   0  0
   22.8492    6.9385    0.0000 C   0  0
   22.4189    7.1869    0.0000 C   0  0
   21.9888    6.9385    0.0000 C   0  0
   21.5586    7.1869    0.0000 C   0  0
   21.1284    6.9385    0.0000 C   0  0
   20.6983    7.1869    0.0000 C   0  0
   20.2681    6.9385    0.0000 C   0  0
   20.2681    6.5659    0.0000 O   0  0
   24.5698    6.5479    0.0000 C   0  0
   20.1190    8.0884    0.0000 C   0  0  2  0  0  0
   19.8507    7.6236    0.0000 C   0  0  2  0  0  0
   19.3315    7.7597    0.0000 O   0  0
   18.8155    7.6120    0.0000 C   0  0  2  0  0  0
   19.0838    8.0769    0.0000 C   0  0
   19.6030    7.9410    0.0000 C   0  0
   20.3920    8.0153    0.0000 O   0  0
   18.7798    7.9955    0.0000 O   0  0
   20.1169    7.6949    0.0000 C   0  0
   19.8375    8.1754    0.0000 O   0  0
   12.9767    6.3455    0.0000 C   0  0  2  0  0  0
   12.7084    5.8807    0.0000 C   0  0  2  0  0  0
   12.1892    6.0167    0.0000 O   0  0
   11.6732    5.8691    0.0000 C   0  0  2  0  0  0
   11.9415    6.3340    0.0000 C   0  0
   12.4607    6.1980    0.0000 C   0  0
   13.2497    6.2723    0.0000 O   0  0
   11.6375    6.2525    0.0000 O   0  0
   12.9746    5.9520    0.0000 C   0  0
   12.6952    6.4324    0.0000 O   0  0
   12.9373    5.6224    0.0000 O   0  0
   17.8389    5.6391    0.0000 C   0  0
   17.4087    5.3907    0.0000 C   0  0
   16.9785    5.6391    0.0000 C   0  0
   16.5483    5.3907    0.0000 C   0  0
   16.1182    5.6391    0.0000 C   0  0
   15.6880    5.3907    0.0000 C   0  0
   15.2578    5.6391    0.0000 C   0  0
   14.8276    5.3907    0.0000 C   0  0
   14.3975    5.6391    0.0000 C   0  0
   13.9673    5.3907    0.0000 C   0  0
   13.5371    5.6391    0.0000 C   0  0
   13.1070    5.3907    0.0000 C   0  0
   13.1070    5.0181    0.0000 O   0  0
   17.4087    5.0000    0.0000 C   0  0
    5.0000    6.9397    0.0000 C   0  0
    5.4302    7.1881    0.0000 C   0  0
    5.8604    6.9397    0.0000 C   0  0
    5.4302    7.5788    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  2  7  1  1
  2  8  1  6
  4  9  1  1
  6 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 17 30  1  0
 22 31  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 34 39  1  1
 34 40  1  6
 36 41  1  1
 38 42  1  0
 28 33  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 55 56  2  0
 45 57  1  0
 55 43  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 58 64  1  0
 58 59  1  1
 61 60  1  1
 59 60  1  1
 62 65  1  0
 59 66  1  0
 63 67  1  0
 41 61  1  0
 66 43  1  0
 71 72  1  0
 72 73  1  0
 73 68  1  0
 68 74  1  0
 68 69  1  1
 71 70  1  1
 69 70  1  1
 72 75  1  0
 69 76  1  0
 73 77  1  0
  9 71  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 86 85  1  0
 87 86  1  0
 88 87  1  0
 89 88  1  0
 90 89  1  0
 90 91  2  0
 80 92  1  0
 90 78  1  0
 76 78  1  0
 94 93  1  0
 95 94  1  0
 94 96  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070110

> <Synonyms>
LMPR01070110

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070110

> <Canonical_Smiles>
CC(C)C.CC(C)CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)O[C@@H]4O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C(O)C4O)\C)\C)C(C)(C)C2)C)C(O
)C(O)[C@@H]1O

> <MMDid>
27089

> <Molecular_Formula>
C82H134O14

> <H_Count>
134

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1342.97736

$$$$

  SciTegic01210910592D

 94 97  0  0  0  0            999 V2000
    6.2657    7.9119    0.0000 C   0  0
    5.8443    8.1554    0.0000 C   0  0  1  0  0  0
    5.4189    7.9119    0.0000 C   0  0
    5.4189    7.4248    0.0000 C   0  0  1  0  0  0
    5.8443    7.1813    0.0000 C   0  0
    6.2657    7.4248    0.0000 C   0  0
    5.4993    8.5005    0.0000 C   0  0
    6.1885    8.5005    0.0000 C   0  0
    5.0000    7.1813    0.0000 O   0  0
    6.6878    7.1813    0.0000 C   0  0
    6.6878    8.1554    0.0000 C   0  0
    7.1099    7.9119    0.0000 C   0  0
    7.5353    8.1554    0.0000 C   0  0
    7.9574    7.9119    0.0000 C   0  0
    8.3787    8.1554    0.0000 C   0  0
    8.8009    7.9119    0.0000 C   0  0
    9.2230    8.1554    0.0000 C   0  0
    9.6443    7.9119    0.0000 C   0  0
   10.0664    8.1554    0.0000 C   0  0
   10.4886    7.9119    0.0000 C   0  0
   10.9107    8.1554    0.0000 C   0  0
   11.3320    7.9119    0.0000 C   0  0
   11.7542    8.1554    0.0000 C   0  0
   12.1763    7.9119    0.0000 C   0  0
   12.5976    8.1554    0.0000 C   0  0
   13.0198    7.9119    0.0000 C   0  0
   13.4419    8.1554    0.0000 C   0  0
   13.8640    7.9119    0.0000 C   0  0
    7.5353    8.6425    0.0000 C   0  0
    9.2230    8.6425    0.0000 C   0  0
   11.3320    7.4248    0.0000 C   0  0
   13.0198    7.4248    0.0000 C   0  0
   14.2854    8.1554    0.0000 C   0  0
   14.7075    7.9119    0.0000 C   0  0  1  0  0  0
   15.1296    8.1554    0.0000 C   0  0
   15.1296    8.6425    0.0000 C   0  0  1  0  0  0
   14.7075    8.8860    0.0000 C   0  0
   14.2854    8.6425    0.0000 C   0  0
   15.0484    7.5669    0.0000 C   0  0
   14.3593    7.5669    0.0000 C   0  0
   15.5509    8.8860    0.0000 O   0  0
   13.8640    8.8860    0.0000 C   0  0
   18.0349    8.0583    0.0000 O   0  0
   25.0000    8.0820    0.0000 C   0  0
   24.3887    7.7290    0.0000 C   0  0
   23.7775    8.0820    0.0000 C   0  0
   23.1662    7.7290    0.0000 C   0  0
   22.5549    8.0820    0.0000 C   0  0
   21.9436    7.7290    0.0000 C   0  0
   21.3324    8.0820    0.0000 C   0  0
   20.7211    7.7290    0.0000 C   0  0
   20.1098    8.0820    0.0000 C   0  0
   19.4985    7.7290    0.0000 C   0  0
   18.8873    8.0820    0.0000 C   0  0
   18.2760    7.7290    0.0000 C   0  0
   18.2760    7.1995    0.0000 O   0  0
   24.3887    7.1739    0.0000 C   0  0
   18.0642    9.3629    0.0000 C   0  0  2  0  0  0
   17.6830    8.7025    0.0000 C   0  0  2  0  0  0
   16.9452    8.8958    0.0000 O   0  0
   16.2119    8.6861    0.0000 C   0  0  2  0  0  0
   16.5932    9.3466    0.0000 C   0  0
   17.3310    9.1534    0.0000 C   0  0
   18.4521    9.2590    0.0000 O   0  0
   16.1611    9.2309    0.0000 O   0  0
   18.0612    8.8038    0.0000 C   0  0
   17.6641    9.4865    0.0000 O   0  0
    7.9151    6.8863    0.0000 C   0  0  2  0  0  0
    7.5338    6.2258    0.0000 C   0  0  2  0  0  0
    6.7960    6.4192    0.0000 O   0  0
    6.0628    6.2094    0.0000 C   0  0  2  0  0  0
    6.4440    6.8699    0.0000 C   0  0
    7.1819    6.6768    0.0000 C   0  0
    8.3030    6.7824    0.0000 O   0  0
    6.0120    6.7542    0.0000 O   0  0
    7.9120    6.3271    0.0000 C   0  0
    7.5149    7.0098    0.0000 O   0  0
    7.8590    5.8588    0.0000 O   0  0
   14.8241    5.8825    0.0000 C   0  0
   14.2128    5.5295    0.0000 C   0  0
   13.6015    5.8825    0.0000 C   0  0
   12.9903    5.5295    0.0000 C   0  0
   12.3790    5.8825    0.0000 C   0  0
   11.7677    5.5295    0.0000 C   0  0
   11.1564    5.8825    0.0000 C   0  0
   10.5452    5.5295    0.0000 C   0  0
    9.9339    5.8825    0.0000 C   0  0
    9.3226    5.5295    0.0000 C   0  0
    8.7114    5.8825    0.0000 C   0  0
    8.1001    5.5295    0.0000 C   0  0
    8.1001    5.0000    0.0000 O   0  0
   15.4706    5.5092    0.0000 C   0  0
   16.1171    5.8825    0.0000 C   0  0
   15.4706    5.0059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  2  7  1  1
  2  8  1  6
  4  9  1  1
  6 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 17 30  1  0
 22 31  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 34 39  1  1
 34 40  1  6
 36 41  1  1
 38 42  1  0
 28 33  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 55 56  2  0
 45 57  1  0
 55 43  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 58 64  1  0
 58 59  1  1
 61 60  1  1
 59 60  1  1
 62 65  1  0
 59 66  1  0
 63 67  1  0
 41 61  1  0
 66 43  1  0
 71 72  1  0
 72 73  1  0
 73 68  1  0
 68 74  1  0
 68 69  1  1
 71 70  1  1
 69 70  1  1
 72 75  1  0
 69 76  1  0
 73 77  1  0
  9 71  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 86 85  1  0
 87 86  1  0
 88 87  1  0
 89 88  1  0
 90 89  1  0
 90 91  2  0
 90 78  1  0
 76 78  1  0
 92 79  1  0
 93 92  1  0
 92 94  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070111

> <Synonyms>
LMPR01070111

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070111

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)O[C@@H]4O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C(O)C4O)\C)\C)C(C)(C)C2)C)C(O)C(O)
[C@@H]1O

> <MMDid>
27090

> <Molecular_Formula>
C80H128O14

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1312.93041

$$$$

  SciTegic01210910592D

 96 99  0  0  0  0            999 V2000
    6.2066    7.8089    0.0000 C   0  0
    5.8049    8.0411    0.0000 C   0  0  1  0  0  0
    5.3993    7.8089    0.0000 C   0  0
    5.3993    7.3446    0.0000 C   0  0  1  0  0  0
    5.8049    7.1124    0.0000 C   0  0
    6.2066    7.3446    0.0000 C   0  0
    5.4759    8.3700    0.0000 C   0  0
    6.1330    8.3700    0.0000 C   0  0
    5.0000    7.1124    0.0000 O   0  0
    6.6090    7.1124    0.0000 C   0  0
    6.6090    8.0411    0.0000 C   0  0
    7.0114    7.8089    0.0000 C   0  0
    7.4169    8.0411    0.0000 C   0  0
    7.8194    7.8089    0.0000 C   0  0
    8.2211    8.0411    0.0000 C   0  0
    8.6235    7.8089    0.0000 C   0  0
    9.0259    8.0411    0.0000 C   0  0
    9.4276    7.8089    0.0000 C   0  0
    9.8300    8.0411    0.0000 C   0  0
   10.2324    7.8089    0.0000 C   0  0
   10.6349    8.0411    0.0000 C   0  0
   11.0365    7.8089    0.0000 C   0  0
   11.4389    8.0411    0.0000 C   0  0
   11.8414    7.8089    0.0000 C   0  0
   12.2431    8.0411    0.0000 C   0  0
   12.6456    7.8089    0.0000 C   0  0
   13.0480    8.0411    0.0000 C   0  0
   13.4504    7.8089    0.0000 C   0  0
    7.4169    8.5054    0.0000 C   0  0
    9.0259    8.5054    0.0000 C   0  0
   11.0365    7.3446    0.0000 C   0  0
   12.6456    7.3446    0.0000 C   0  0
   13.8521    8.0411    0.0000 C   0  0
   14.2545    7.8089    0.0000 C   0  0  1  0  0  0
   14.6569    8.0411    0.0000 C   0  0
   14.6569    8.5054    0.0000 C   0  0  1  0  0  0
   14.2545    8.7376    0.0000 C   0  0
   13.8521    8.5054    0.0000 C   0  0
   14.5795    7.4800    0.0000 C   0  0
   13.9225    7.4800    0.0000 C   0  0
   15.0586    8.7376    0.0000 O   0  0
   13.4504    8.7376    0.0000 C   0  0
   17.4266    7.9484    0.0000 O   0  0
   24.0668    7.9710    0.0000 C   0  0
   23.4840    7.6346    0.0000 C   0  0
   22.9013    7.9710    0.0000 C   0  0
   22.3185    7.6346    0.0000 C   0  0
   21.7358    7.9710    0.0000 C   0  0
   21.1530    7.6346    0.0000 C   0  0
   20.5702    7.9710    0.0000 C   0  0
   19.9875    7.6346    0.0000 C   0  0
   19.4048    7.9710    0.0000 C   0  0
   18.8220    7.6346    0.0000 C   0  0
   18.2393    7.9710    0.0000 C   0  0
   17.6565    7.6346    0.0000 C   0  0
   17.6565    7.1298    0.0000 O   0  0
   17.4546    9.1922    0.0000 C   0  0  2  0  0  0
   17.0911    8.5626    0.0000 C   0  0  2  0  0  0
   16.3878    8.7470    0.0000 O   0  0
   15.6887    8.5469    0.0000 C   0  0  2  0  0  0
   16.0522    9.1767    0.0000 C   0  0
   16.7556    8.9926    0.0000 C   0  0
   17.8244    9.0932    0.0000 O   0  0
   15.6403    9.0663    0.0000 O   0  0
   17.4517    8.6592    0.0000 C   0  0
   17.0731    9.3100    0.0000 O   0  0
    7.7790    6.8311    0.0000 C   0  0  2  0  0  0
    7.4155    6.2015    0.0000 C   0  0  2  0  0  0
    6.7122    6.3858    0.0000 O   0  0
    6.0132    6.1859    0.0000 C   0  0  2  0  0  0
    6.3766    6.8156    0.0000 C   0  0
    7.0800    6.6314    0.0000 C   0  0
    8.1488    6.7321    0.0000 O   0  0
    5.9647    6.7053    0.0000 O   0  0
    7.7761    6.2982    0.0000 C   0  0
    7.3975    6.9489    0.0000 O   0  0
    7.7255    5.8516    0.0000 O   0  0
   14.3656    5.8742    0.0000 C   0  0
   13.7829    5.5377    0.0000 C   0  0
   13.2002    5.8742    0.0000 C   0  0
   12.6174    5.5377    0.0000 C   0  0
   12.0347    5.8742    0.0000 C   0  0
   11.4519    5.5377    0.0000 C   0  0
   10.8691    5.8742    0.0000 C   0  0
   10.2864    5.5377    0.0000 C   0  0
    9.7036    5.8742    0.0000 C   0  0
    9.1209    5.5377    0.0000 C   0  0
    8.5381    5.8742    0.0000 C   0  0
    7.9554    5.5377    0.0000 C   0  0
    7.9554    5.0329    0.0000 O   0  0
   14.9176    5.5555    0.0000 C   0  0
   15.4696    5.8742    0.0000 C   0  0
   24.5334    7.7016    0.0000 C   0  0
   25.0000    7.9710    0.0000 C   0  0
   24.5334    7.1710    0.0000 C   0  0
   14.9176    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  2  7  1  1
  2  8  1  6
  4  9  1  1
  6 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 17 30  1  0
 22 31  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 33 38  2  0
 34 39  1  1
 34 40  1  6
 36 41  1  1
 38 42  1  0
 28 33  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 55 56  2  0
 55 43  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 57 63  1  0
 57 58  1  1
 60 59  1  1
 58 59  1  1
 61 64  1  0
 58 65  1  0
 62 66  1  0
 41 60  1  0
 65 43  1  0
 70 71  1  0
 71 72  1  0
 72 67  1  0
 67 73  1  0
 67 68  1  1
 70 69  1  1
 68 69  1  1
 71 74  1  0
 68 75  1  0
 72 76  1  0
  9 70  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 86 85  1  0
 87 86  1  0
 88 87  1  0
 89 88  1  0
 89 90  2  0
 89 77  1  0
 75 77  1  0
 91 78  1  0
 92 91  1  0
 93 44  1  0
 94 93  1  0
 93 95  1  0
 91 96  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070112

> <Synonyms>
LMPR01070112

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070112

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)O[C@@H]4O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)C(O)C4O)\C)\C)C(C)(C)C2)C)C(O)C(
O)[C@@H]1O

> <MMDid>
27091

> <Molecular_Formula>
C82H132O14

> <H_Count>
132

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1340.96171

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    7.0346    6.4117    0.0000 C   0  0
    7.7087    6.0453    0.0000 C   0  0
    8.3195    6.4117    0.0000 C   0  0
    8.3195    7.1445    0.0000 C   0  0
    5.7669    7.4547    0.0000 O   0  0
    5.7669    6.4117    0.0000 C   0  0
    6.4020    6.0453    0.0000 C   0  0
    8.9643    6.0453    0.0000 C   0  0
    9.6165    6.4117    0.0000 C   0  0
   10.2222    6.0453    0.0000 C   0  0
   10.8475    6.4117    0.0000 C   0  0
   10.8475    7.1445    0.0000 C   0  0
   24.8437    6.4117    0.0000 C   0  0
   24.2086    6.0453    0.0000 C   0  0
   11.4851    6.0453    0.0000 C   0  0
   12.1177    6.4117    0.0000 C   0  0
   20.3933    6.0453    0.0000 C   0  0
   19.7826    6.4117    0.0000 C   0  0
   12.7919    6.0453    0.0000 C   0  0
   13.3952    6.4117    0.0000 C   0  0
   13.3952    7.1445    0.0000 C   0  0
   14.0277    6.0453    0.0000 C   0  0
   14.6994    6.4117    0.0000 C   0  0
   15.3029    6.0453    0.0000 C   0  0
   15.9207    6.4117    0.0000 C   0  0
   16.5949    6.0453    0.0000 C   0  0
   17.2350    6.4117    0.0000 C   0  0
   16.5949    5.3125    0.0000 C   0  0
   17.8457    6.0453    0.0000 C   0  0
   19.1352    6.0453    0.0000 C   0  0
   19.1352    5.3125    0.0000 C   0  0
   18.4833    6.4117    0.0000 C   0  0
   21.6805    5.3125    0.0000 C   0  0
   21.6805    6.0453    0.0000 C   0  0
   21.0650    6.4117    0.0000 C   0  0
   22.9507    6.0453    0.0000 C   0  0
   22.3010    6.4117    0.0000 C   0  0
   24.2086    5.0000    0.0000 O   0  0
   23.5931    6.4117    0.0000 C   0  0
    5.1441    6.0453    0.0000 C   0  0
    5.0000    6.8171    0.0000 C   0  0
   25.0000    5.6960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  2  0
 29 32  1  0
 18 30  1  0
 33 34  1  0
 34 35  2  0
 17 35  1  0
 36 37  1  0
 34 37  1  0
 14 38  1  0
 14 39  1  0
 36 39  1  0
  6 40  1  0
  6 41  1  0
 14 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070116

> <Synonyms>
LMPR01070116

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070116

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)\CCCC(C)(C)O

> <MMDid>
27092

> <Molecular_Formula>
C40H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.45933

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    5.7175    7.1022    0.0000 C   0  0
    5.7153    6.2776    0.0000 C   0  0
   10.0001    6.2659    0.0000 C   0  0
   10.7130    5.8516    0.0000 C   0  0
   19.9978    6.2388    0.0000 C   0  0
   20.7107    5.8246    0.0000 C   0  0
   19.2825    5.8285    0.0000 C   0  0
   11.4283    6.2621    0.0000 C   0  0
   22.1435    7.4699    0.0000 C   0  0
   22.8565    7.0557    0.0000 C   0  0
    8.5740    7.0944    0.0000 C   0  0
    8.5718    6.2698    0.0000 C   0  0
   18.5695    6.2427    0.0000 C   0  0
    9.2848    5.8555    0.0000 C   0  0
    7.1436    6.2737    0.0000 C   0  0
    7.8565    5.8595    0.0000 C   0  0
    5.0000    5.8672    0.0000 C   0  0
    6.4283    5.8633    0.0000 C   0  0
   11.4305    7.0867    0.0000 C   0  0
   12.1412    5.8478    0.0000 C   0  0
   12.8566    6.2582    0.0000 C   0  0
   14.2848    6.2543    0.0000 C   0  0
   14.9978    5.8401    0.0000 C   0  0
   13.5695    5.8440    0.0000 C   0  0
   14.2870    7.0789    0.0000 C   0  0
   15.7130    6.2504    0.0000 C   0  0
   16.4260    5.8361    0.0000 C   0  0
   23.5673    5.8168    0.0000 C   0  0
   22.8542    6.2310    0.0000 C   0  0
   17.1412    6.2466    0.0000 C   0  0
   17.8542    5.8323    0.0000 C   0  0
   20.7085    5.0000    0.0000 C   0  0
   21.4260    6.2349    0.0000 C   0  0
   22.1390    5.8206    0.0000 C   0  0
   17.8520    5.0077    0.0000 C   0  0
   24.2825    6.2272    0.0000 C   0  0
   24.2847    7.0518    0.0000 C   0  0  1  0  0  0
   23.5717    7.4661    0.0000 C   0  0
   23.1531    5.1038    0.0000 C   0  0
   23.9776    5.1016    0.0000 C   0  0
   25.0000    7.4621    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
  7 13  2  0
 12 14  2  0
  3 14  1  0
 15 16  1  0
 12 16  1  0
  2 17  1  0
  2 18  2  0
 15 18  1  0
 20 21  1  0
 22 23  2  0
 21 24  2  0
 22 24  1  0
 22 25  1  0
 23 26  1  0
 26 27  2  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 13 31  1  0
  6 32  1  0
  6 33  1  0
 33 34  2  0
 29 34  1  0
 10 29  2  0
 31 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  1  0
 10 38  1  0
 28 39  1  0
 28 40  1  0
 37 41  1  1
  8 19  1  0
  8 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070117

> <Synonyms>
LMPR01070117

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070117

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)\C)\C)\C)C

> <MMDid>
27093

> <Molecular_Formula>
C40H58O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.448765

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    5.0000    5.4220    0.0000 C   0  0
   21.4417    7.4118    0.0000 C   0  0
   20.3061    5.4648    0.0000 C   0  0
   20.7219    6.1774    0.0000 C   0  0
    9.2904    6.2280    0.0000 C   0  0
    8.5778    6.6436    0.0000 C   0  0
   10.0067    6.6373    0.0000 C   0  0
   21.4381    6.5868    0.0000 C   0  0
    7.1415    5.0000    0.0000 C   0  0
    6.4289    5.4156    0.0000 C   0  0
   19.3002    7.8337    0.0000 C   0  0
   20.0128    7.4181    0.0000 C   0  0
   10.7193    6.2217    0.0000 C   0  0
   21.1311    5.4612    0.0000 C   0  0
   20.0092    6.5932    0.0000 C   0  0  2  0  0  0
   19.2929    6.1838    0.0000 C   0  0
   20.7291    7.8275    0.0000 C   0  0
   18.5802    6.5994    0.0000 C   0  0
   17.8640    6.1901    0.0000 C   0  0
   17.8603    5.3651    0.0000 C   0  0
   17.1513    6.6058    0.0000 C   0  0
   16.4351    6.1964    0.0000 C   0  0
   15.0061    6.2028    0.0000 C   0  0
   14.2935    6.6184    0.0000 C   0  0
   15.7224    6.6120    0.0000 C   0  0
   15.0025    5.3778    0.0000 C   0  0
   13.5772    6.2090    0.0000 C   0  0
   12.8646    6.6248    0.0000 C   0  0
    5.7199    6.6564    0.0000 C   0  0
    6.4326    6.2407    0.0000 C   0  0  1  0  0  0
   12.1483    6.2154    0.0000 C   0  0
   11.4357    6.6311    0.0000 C   0  0
    8.5814    7.4686    0.0000 C   0  0
    7.8615    6.2344    0.0000 C   0  0
    7.1489    6.6500    0.0000 C   0  0
   11.4393    7.4560    0.0000 C   0  0
    5.0036    6.2470    0.0000 C   0  0
    5.7126    5.0064    0.0000 C   0  0
    6.1356    7.3690    0.0000 C   0  0
    5.3106    7.3726    0.0000 C   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
  7 13  2  0
  4 14  1  0
  4 15  1  0
  2  8  1  0
  2 17  1  0
 18 19  1  0
 19 20  1  0
 12 17  2  0
 19 21  2  0
 21 22  1  0
 12 15  1  0
 23 24  2  0
 22 25  2  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 27 28  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 13 32  1  0
  6 33  1  0
  6 34  1  0
 34 35  2  0
 10 30  1  0
 32 36  1  0
 29 37  1  0
  1 37  1  0
  1 38  1  0
 10 38  2  0
 29 39  1  0
 29 40  1  0
 16 18  2  0
 30 35  1  1
 15 16  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070126

> <Synonyms>
LMPR01070126

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070126

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=CCCC1(C)C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CCCC2(C)C)C

> <MMDid>
27094

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    6.9379    6.1150    0.0000 C   0  0
    7.5919    5.7434    0.0000 C   0  0
    8.2214    6.1150    0.0000 C   0  0
    8.2214    6.8584    0.0000 C   0  0
    5.6468    6.8584    0.0000 C   0  0
    5.6468    6.1150    0.0000 C   0  0
    6.2687    5.7434    0.0000 C   0  0
    8.8634    5.7434    0.0000 C   0  0
    9.5347    6.1150    0.0000 C   0  0
   10.1543    5.7434    0.0000 C   0  0
   10.8011    6.1150    0.0000 C   0  0
   10.8011    6.8584    0.0000 C   0  0
   25.0000    6.1150    0.0000 C   0  0
   24.3557    5.7434    0.0000 C   0  0
   11.4354    5.7434    0.0000 C   0  0
   12.0772    6.1150    0.0000 C   0  0
   20.4776    5.7434    0.0000 C   0  0
   19.8358    6.1150    0.0000 C   0  0
   12.7190    5.7434    0.0000 C   0  0
   13.3609    6.1150    0.0000 C   0  0
   13.3609    6.8584    0.0000 C   0  0
   14.0301    5.7434    0.0000 C   0  0
   14.6767    6.1150    0.0000 C   0  0
   15.2912    5.7434    0.0000 C   0  0
   15.9330    6.1150    0.0000 C   0  0
   16.6095    5.7434    0.0000 C   0  0
   17.2515    6.1150    0.0000 C   0  0
   16.6095    5.0000    0.0000 C   0  0
   17.8981    5.7434    0.0000 C   0  0
   19.1890    5.7434    0.0000 C   0  0
   19.1890    5.0000    0.0000 C   0  0
   18.5175    6.1150    0.0000 C   0  0
   21.7687    5.0000    0.0000 C   0  0
   21.7687    5.7434    0.0000 C   0  0
   21.1442    6.1150    0.0000 C   0  0
   23.0598    5.7434    0.0000 C   0  0
   22.4130    6.1150    0.0000 C   0  0
   24.3557    5.0000    0.0000 C   0  0
   23.7089    6.1150    0.0000 C   0  0
    5.0000    5.7434    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  2  0
  1  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  2  0
 29 32  1  0
 18 30  1  0
 33 34  1  0
 34 35  2  0
 17 35  1  0
 36 37  2  0
 34 37  1  0
 14 38  1  0
 14 39  2  0
 36 39  1  0
  6 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070127

> <Synonyms>
LMPR01070127

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070127

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C)\C)\C)\C)C

> <MMDid>
27095

> <Molecular_Formula>
C40H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.4069

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    6.9229    6.1150    0.0000 C   0  0
    7.5896    5.7434    0.0000 C   0  0
    8.2065    6.1150    0.0000 C   0  0
    8.2065    6.8584    0.0000 C   0  0
    5.6443    6.8137    0.0000 C   0  0
    5.6443    6.1150    0.0000 C   0  0
    6.2787    5.7434    0.0000 C   0  0
    8.8707    5.7434    0.0000 C   0  0
    9.5001    6.1150    0.0000 C   0  0
   10.1690    5.7434    0.0000 C   0  0
   10.7960    6.1150    0.0000 C   0  0
   10.7960    6.8584    0.0000 C   0  0
   25.0000    6.1150    0.0000 C   0  0
   24.3532    5.7434    0.0000 C   0  0
   11.4428    5.7434    0.0000 C   0  0
   12.0797    6.1150    0.0000 C   0  0
   20.4824    5.7434    0.0000 C   0  0
   19.8382    6.1150    0.0000 C   0  0
   12.7388    5.7434    0.0000 C   0  0
   13.3807    6.1150    0.0000 C   0  0
   13.3807    6.8584    0.0000 C   0  0
   14.0299    5.7434    0.0000 C   0  0
   14.6742    6.1150    0.0000 C   0  0
   15.3011    5.7434    0.0000 C   0  0
   15.9528    6.1150    0.0000 C   0  0
   16.6095    5.7434    0.0000 C   0  0
   17.2538    6.1150    0.0000 C   0  0
   16.6095    5.0000    0.0000 C   0  0
   17.9004    5.7434    0.0000 C   0  0
   19.1915    5.7434    0.0000 C   0  0
   19.1915    5.0000    0.0000 C   0  0
   18.5350    6.1150    0.0000 C   0  0
   21.7910    5.0000    0.0000 C   0  0
   21.7910    5.7434    0.0000 C   0  0
   21.1592    6.1150    0.0000 C   0  0
   23.0821    5.7434    0.0000 C   0  0
   22.4030    6.1150    0.0000 C   0  0
   24.3532    5.0000    0.0000 C   0  0
   23.7089    6.1150    0.0000 C   0  0
    5.0000    5.7434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  2  0
  1  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  2  0
 29 32  1  0
 18 30  1  0
 33 34  1  0
 34 35  2  0
 17 35  1  0
 36 37  1  0
 34 37  1  0
 14 38  1  0
 14 39  2  0
 36 39  1  0
  6 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070129

> <Synonyms>
LMPR01070129

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070129

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C

> <MMDid>
27096

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 52 52  0  0  0  0            999 V2000
    7.0491    6.1070    0.0000 C   0  0
    7.7184    5.7380    0.0000 C   0  0
    8.3580    6.1070    0.0000 C   0  0
    8.3580    6.8451    0.0000 C   0  0
    5.7872    7.1598    0.0000 O   0  0
    5.7872    6.1070    0.0000 C   0  0
    6.4268    5.7380    0.0000 C   0  0
    8.9803    5.7380    0.0000 C   0  0
    9.6223    6.1070    0.0000 C   0  0
   10.2547    5.7380    0.0000 C   0  0
   10.9091    6.1070    0.0000 C   0  0
   10.9091    6.8451    0.0000 C   0  0
   25.0000    6.1070    0.0000 C   0  0
   24.3604    5.7380    0.0000 C   0  0
   11.5462    5.7380    0.0000 C   0  0
   12.1906    6.1070    0.0000 C   0  0
   20.4982    5.7380    0.0000 C   0  0
   19.8955    6.1070    0.0000 C   0  0
   12.8302    5.7380    0.0000 C   0  0
   13.4527    6.1070    0.0000 C   0  0
   13.4527    6.8451    0.0000 C   0  0
   14.0996    5.7380    0.0000 C   0  0
   14.7515    6.1070    0.0000 C   0  0
   15.3911    5.7380    0.0000 C   0  0
   16.0333    6.1070    0.0000 C   0  0
   16.6630    5.7380    0.0000 C   0  0
   17.3150    6.1070    0.0000 C   0  0
   16.6630    5.0000    0.0000 C   0  0
   17.9570    5.7380    0.0000 C   0  0
   19.2338    5.7380    0.0000 C   0  0
   19.2338    5.0000    0.0000 C   0  0
   18.5892    6.1070    0.0000 C   0  0
   21.7995    5.0000    0.0000 C   0  0
   21.7995    5.7380    0.0000 C   0  0
   21.1722    6.1070    0.0000 C   0  0
   23.0787    5.7380    0.0000 C   0  0
   22.4220    6.1070    0.0000 C   0  0
   24.3604    5.0000    0.0000 C   0  0
   23.7183    6.1070    0.0000 C   0  0
    5.1452    5.7380    0.0000 C   0  0
    5.0000    6.5177    0.0000 C   0  0
    9.6463    8.3006    0.0000 C   0  0  2  0  0  0
    9.0925    7.3414    0.0000 C   0  0  2  0  0  0
    8.0210    7.6222    0.0000 O   0  0
    6.9560    7.3175    0.0000 C   0  0  2  0  0  0
    7.5097    8.2769    0.0000 C   0  0
    8.5813    7.9964    0.0000 C   0  0
   10.2097    8.1497    0.0000 O   0  0
    6.8822    8.1088    0.0000 O   0  0
    9.6418    7.4886    0.0000 C   0  0
    9.9879    7.2886    0.0000 O   0  0
    9.0651    8.4800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  2  0
 29 32  1  0
 18 30  1  0
 33 34  1  0
 34 35  2  0
 17 35  1  0
 36 37  1  0
 34 37  1  0
 14 38  1  0
 14 39  2  0
 36 39  1  0
  6 40  1  0
  6 41  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 42 48  1  0
 42 43  1  1
 45 44  1  1
 43 44  1  1
 46 49  1  0
 43 50  1  0
 50 51  1  0
 47 52  1  0
  5 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070130

> <Synonyms>
LMPR01070130

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070130

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)\C)\C)\C)C

> <MMDid>
27097

> <Molecular_Formula>
C46H68O6

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.50159

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    5.8256    0.0000 C   0  0
    5.6413    6.2383    0.0000 C   0  0
    5.6413    7.0639    0.0000 C   0  0
    6.4008    5.8256    0.0000 C   0  0
    7.0861    6.2383    0.0000 C   0  0
    7.8428    5.8256    0.0000 C   0  0
    8.5389    6.2383    0.0000 C   0  0
    8.5389    7.0639    0.0000 C   0  0
    9.2572    5.8256    0.0000 C   0  0
    9.9671    6.2383    0.0000 C   0  0
   19.2909    5.8256    0.0000 C   0  0
   18.5808    6.2383    0.0000 C   0  0
   10.6964    5.8256    0.0000 C   0  0
   11.4093    6.2383    0.0000 C   0  0
   11.4093    7.0639    0.0000 C   0  0
   12.1302    5.8256    0.0000 C   0  0
   12.8485    6.2383    0.0000 C   0  0
   13.5446    5.8256    0.0000 C   0  0
   14.2657    6.2383    0.0000 C   0  0
   14.9950    5.8256    0.0000 C   0  0
   15.7133    6.2383    0.0000 C   0  0
   14.9950    5.0000    0.0000 C   0  0
   16.4288    5.8256    0.0000 C   0  0
   17.8627    5.8256    0.0000 C   0  0
   17.8627    5.0000    0.0000 C   0  0
   17.1333    6.2383    0.0000 C   0  0
   20.7495    5.0000    0.0000 C   0  0
   20.7495    5.8256    0.0000 C   0  0
   20.0476    6.2383    0.0000 C   0  0
   21.4236    6.2383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 24 25  1  0
 24 26  2  0
 23 26  1  0
 12 24  1  0
 27 28  1  0
 28 29  2  0
 11 29  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070131

> <Synonyms>
LMPR01070131

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070131

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
27098

> <Molecular_Formula>
C30H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.3756

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    6.4241    6.2339    0.0000 C   0  0
    7.1420    6.6490    0.0000 C   0  0
    7.8598    6.2339    0.0000 C   0  0
    8.5776    6.6490    0.0000 C   0  0
    9.2955    6.2339    0.0000 C   0  0
   10.0133    6.6490    0.0000 C   0  0
   10.7311    6.2339    0.0000 C   0  0
   11.4489    6.6490    0.0000 C   0  0
   12.1668    6.2339    0.0000 C   0  0
   12.8846    6.6490    0.0000 C   0  0
   13.6024    6.2339    0.0000 C   0  0
   14.3202    6.6490    0.0000 C   0  0
   15.0381    6.2339    0.0000 C   0  0
   15.7559    6.6490    0.0000 C   0  0
   16.4737    6.2339    0.0000 C   0  0
   17.1916    6.6490    0.0000 C   0  0
   17.9094    6.2339    0.0000 C   0  0
   18.6272    6.6490    0.0000 C   0  0
   19.3451    6.2339    0.0000 C   0  0
   20.0630    6.6490    0.0000 C   0  0
    8.5776    7.4792    0.0000 C   0  0
   11.4489    7.4792    0.0000 C   0  0
   15.0381    5.4036    0.0000 C   0  0
   17.9094    5.4036    0.0000 C   0  0
    5.7120    6.6432    0.0000 C   0  0
    5.0000    6.2339    0.0000 C   0  0
    5.0000    5.4122    0.0000 C   0  0
    5.7120    5.0000    0.0000 C   0  0
    6.4241    5.4122    0.0000 C   0  0
   20.7750    6.2396    0.0000 C   0  0
   21.4813    6.6490    0.0000 C   0  0
   21.4813    7.4648    0.0000 C   0  0
   20.7750    7.8713    0.0000 C   0  0
   20.0630    7.4648    0.0000 C   0  0
   19.3538    7.8742    0.0000 C   0  0
    7.1334    5.0029    0.0000 C   0  0
    5.0029    7.0526    0.0000 C   0  0
   21.4842    5.8302    0.0000 C   0  0
    6.4212    7.0526    0.0000 C   0  0
   20.0658    5.8302    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 34  2  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070133

> <Synonyms>
LMPR01070133

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070133

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC1=C(C)CCCC1(C)C)/C)\CCC2=C(C)CCCC2(C)C

> <MMDid>
27099

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    5.8258    0.0000 C   0  0
    5.7140    6.2387    0.0000 C   0  0
    6.4280    5.8258    0.0000 C   0  0
    7.1419    6.2387    0.0000 C   0  0
    7.8558    5.8258    0.0000 C   0  0
    8.5699    6.2387    0.0000 C   0  0
    9.2838    5.8258    0.0000 C   0  0
    9.9977    6.2387    0.0000 C   0  0
   10.7118    5.8258    0.0000 C   0  0
   11.4257    6.2387    0.0000 C   0  0
   12.1396    5.8258    0.0000 C   0  0
   12.8536    6.2387    0.0000 C   0  0
   13.5676    5.8258    0.0000 C   0  0
   14.2815    6.2387    0.0000 C   0  0
   14.9954    5.8258    0.0000 C   0  0
   15.7094    6.2387    0.0000 C   0  0
   16.4234    5.8258    0.0000 C   0  0
   17.1373    6.2387    0.0000 C   0  0
   17.8513    5.8258    0.0000 C   0  0
   18.5653    6.2387    0.0000 C   0  0
   19.2792    5.8258    0.0000 C   0  0
   19.9932    6.2387    0.0000 C   0  0
   20.7071    5.8258    0.0000 C   0  0
   21.4211    6.2387    0.0000 C   0  0
    5.7140    7.0645    0.0000 C   0  0
    8.5699    7.0645    0.0000 C   0  0
   11.4257    7.0645    0.0000 C   0  0
   14.9954    5.0000    0.0000 C   0  0
   17.8513    5.0000    0.0000 C   0  0
   20.7071    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
  6 26  1  0
 10 27  1  0
 15 28  1  0
 19 29  1  0
 23 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070141

> <Synonyms>
LMPR01070141

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070141

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
27100

> <Molecular_Formula>
C30H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.35995

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    5.8258    0.0000 C   0  0
    5.7140    6.2387    0.0000 C   0  0
    6.4280    5.8258    0.0000 C   0  0
    7.1419    6.2387    0.0000 C   0  0
    7.8558    5.8258    0.0000 C   0  0
    8.5699    6.2387    0.0000 C   0  0
    9.2838    5.8258    0.0000 C   0  0
    9.9977    6.2387    0.0000 C   0  0
   10.7118    5.8258    0.0000 C   0  0
   11.4257    6.2387    0.0000 C   0  0
   12.1396    5.8258    0.0000 C   0  0
   12.8536    6.2387    0.0000 C   0  0
   13.5676    5.8258    0.0000 C   0  0
   14.2815    6.2387    0.0000 C   0  0
   14.9954    5.8258    0.0000 C   0  0
   15.7094    6.2387    0.0000 C   0  0
   16.4234    5.8258    0.0000 C   0  0
   17.1373    6.2387    0.0000 C   0  0
   17.8513    5.8258    0.0000 C   0  0
   18.5653    6.2387    0.0000 C   0  0
   19.2792    5.8258    0.0000 C   0  0
   19.9932    6.2387    0.0000 C   0  0
   20.7071    5.8258    0.0000 C   0  0
   21.4211    6.2387    0.0000 C   0  0
    5.7140    7.0645    0.0000 C   0  0
    8.5699    7.0645    0.0000 C   0  0
   11.4257    7.0645    0.0000 C   0  0
   14.9954    5.0000    0.0000 C   0  0
   17.8513    5.0000    0.0000 C   0  0
   20.7071    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
  6 26  1  0
 10 27  1  0
 15 28  1  0
 19 29  1  0
 23 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070142

> <Synonyms>
LMPR01070142

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070142

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
27101

> <Molecular_Formula>
C30H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.3443

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    5.0000    5.8258    0.0000 C   0  0
    5.7140    6.2387    0.0000 C   0  0
    6.4280    5.8258    0.0000 C   0  0
    7.1419    6.2387    0.0000 C   0  0
    7.8558    5.8258    0.0000 C   0  0
    8.5699    6.2387    0.0000 C   0  0
    9.2838    5.8258    0.0000 C   0  0
    9.9977    6.2387    0.0000 C   0  0
   10.7118    5.8258    0.0000 C   0  0
   11.4257    6.2387    0.0000 C   0  0
   12.1396    5.8258    0.0000 C   0  0
   12.8536    6.2387    0.0000 C   0  0
   13.5676    5.8258    0.0000 C   0  0
   14.2815    6.2387    0.0000 C   0  0
   14.9954    5.8258    0.0000 C   0  0
   15.7094    6.2387    0.0000 C   0  0
   16.4234    5.8258    0.0000 C   0  0
   17.1373    6.2387    0.0000 C   0  0
   17.8513    5.8258    0.0000 C   0  0
   18.5653    6.2387    0.0000 C   0  0
   19.2792    5.8258    0.0000 C   0  0
   19.9932    6.2387    0.0000 C   0  0
   20.7071    5.8258    0.0000 C   0  0
   21.4211    6.2387    0.0000 C   0  0
    5.7140    7.0645    0.0000 C   0  0
    8.5699    7.0645    0.0000 C   0  0
   11.4257    7.0645    0.0000 C   0  0
   14.9954    5.0000    0.0000 C   0  0
   17.8513    5.0000    0.0000 C   0  0
   20.7071    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
  6 26  1  0
 10 27  1  0
 15 28  1  0
 19 29  1  0
 23 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070143

> <Synonyms>
LMPR01070143

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070143

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C)\C)\C)C

> <MMDid>
27102

> <Molecular_Formula>
C30H40

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.313

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
    7.1305    6.3899    0.0000 C   0  0
    7.8473    6.8045    0.0000 C   0  0
    8.5641    6.3899    0.0000 C   0  0
    9.2810    6.8045    0.0000 C   0  0
    9.9979    6.3899    0.0000 C   0  0
   10.7147    6.8045    0.0000 C   0  0
   11.4315    6.3899    0.0000 C   0  0
   12.1484    6.8045    0.0000 C   0  0
   12.8653    6.3899    0.0000 C   0  0
   13.5821    6.8045    0.0000 C   0  0
   14.2989    6.3899    0.0000 C   0  0
   15.0159    6.8045    0.0000 C   0  0
   15.7327    6.3899    0.0000 C   0  0
   16.4495    6.8045    0.0000 C   0  0
   17.1664    6.3899    0.0000 C   0  0
   17.8833    6.8045    0.0000 C   0  0
   18.6001    6.3899    0.0000 C   0  0
   19.3169    6.8045    0.0000 C   0  0
   20.0338    6.3899    0.0000 C   0  0
   20.7507    6.8045    0.0000 C   0  0
    9.2810    7.6336    0.0000 C   0  0
   12.1484    7.6336    0.0000 C   0  0
   15.7327    5.5608    0.0000 C   0  0
   18.6001    5.5608    0.0000 C   0  0
    6.4194    6.7988    0.0000 C   0  0
    5.7082    6.3899    0.0000 C   0  0
    5.7082    5.5695    0.0000 C   0  0  1  0  0  0
    6.4194    5.1578    0.0000 C   0  0
    7.1305    5.5695    0.0000 C   0  0
   21.4618    6.3957    0.0000 C   0  0
   22.1671    6.8045    0.0000 C   0  0
    7.8387    5.1606    0.0000 C   0  0
    5.7111    7.2076    0.0000 C   0  0
    7.1276    7.2076    0.0000 C   0  0
   21.4618    5.5781    0.0000 C   0  0
   22.8753    6.3957    0.0000 C   0  0
   23.5835    6.8045    0.0000 C   0  0
   24.2918    6.3957    0.0000 C   0  0
   24.2918    5.5781    0.0000 O   0  0
   25.0000    6.8045    0.0000 C   0  0
    5.0000    5.1606    0.0000 O   0  0
   25.0000    5.9869    0.0000 C   0  0
   24.8699    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 27 41  1  1
 38 42  1  0
 39 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070144

> <Synonyms>
LMPR01070144

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070144

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)\C)\C)\C

> <MMDid>
27103

> <Molecular_Formula>
C41H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.44368

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    7.1353   10.7478    0.0000 C   0  0
    7.8537   11.1633    0.0000 C   0  0
    8.5722   10.7478    0.0000 C   0  0
    9.2907   11.1633    0.0000 C   0  0
   10.0091   10.7478    0.0000 C   0  0
   10.7277   11.1633    0.0000 C   0  0
   11.4461   10.7478    0.0000 C   0  0
   12.1646   11.1633    0.0000 C   0  0
   12.8831   10.7478    0.0000 C   0  0
   13.6016   11.1633    0.0000 C   0  0
   14.3200   10.7478    0.0000 C   0  0
   15.0385   11.1633    0.0000 C   0  0
   15.7570   10.7478    0.0000 C   0  0
   16.4754   11.1633    0.0000 C   0  0
   17.1940   10.7478    0.0000 C   0  0
   17.9124   11.1633    0.0000 C   0  0
   18.6309   10.7478    0.0000 C   0  0
    9.2907   11.9943    0.0000 C   0  0
   12.1646   11.9943    0.0000 C   0  0
   15.7570    9.9167    0.0000 C   0  0
   18.6309    9.9167    0.0000 C   0  0
    6.4226   11.1576    0.0000 C   0  0
    5.7098   10.7478    0.0000 C   0  0
    5.7098    9.9255    0.0000 C   0  0  1  0  0  0
    6.4226    9.5128    0.0000 C   0  0
    7.1353    9.9255    0.0000 C   0  0
    7.8451    9.5157    0.0000 C   0  0
    5.7127   11.5673    0.0000 C   0  0
    7.1324   11.5673    0.0000 C   0  0
    5.0000    9.5157    0.0000 O   0  0
   19.3408   11.1576    0.0000 C   0  0
   19.3408   11.9811    0.0000 O   0  0
   19.3408    9.5070    0.0000 C   0  0
   19.3408    8.6875    0.0000 C   0  0
   20.0506    8.2778    0.0000 C   0  0
   20.0506    7.4583    0.0000 C   0  0
   20.7604    8.6875    0.0000 C   0  0
   20.7604    7.0486    0.0000 C   0  0
   20.7604    6.2291    0.0000 C   0  0
   21.4702    5.8194    0.0000 C   0  0
   21.4702    5.0000    0.0000 C   0  0
   22.1800    6.2291    0.0000 O   0  0
   22.8932    5.8174    0.0000 C   0  0
   22.1800    5.4097    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
  8 19  1  0
 13 20  1  0
 17 21  1  0
 22  1  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  1  2  0
 26 27  1  0
 22 28  1  0
 22 29  1  0
 24 30  1  1
 31 17  1  0
 33 21  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 44  1  0
 31 32  2  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070145

> <Synonyms>
LMPR01070145

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070145

> <Canonical_Smiles>
COC(C)(C)C\C=C\C(=C\C=C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C)\C=O)\C

> <MMDid>
27104

> <Molecular_Formula>
C41H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.422945

$$$$

  SciTegic01210910592D

 48 49  0  0  0  0            999 V2000
    8.5724    7.0624    0.0000 C   0  0
    9.2869    7.4748    0.0000 C   0  0
   10.0014    7.0621    0.0000 C   0  0
   10.7159    7.4745    0.0000 C   0  0
   11.4303    7.0619    0.0000 C   0  0
   12.1448    7.4742    0.0000 C   0  0
   12.8592    7.0617    0.0000 C   0  0
   13.5738    7.4740    0.0000 C   0  0
   14.2881    7.0614    0.0000 C   0  0
   15.0027    7.4737    0.0000 C   0  0
   15.7171    7.0611    0.0000 C   0  0
   16.4316    7.4735    0.0000 C   0  0
   17.1460    7.0608    0.0000 C   0  0
   17.8606    7.4733    0.0000 C   0  0
   18.5750    7.0607    0.0000 C   0  0
   19.2895    7.4730    0.0000 C   0  0
   20.0039    7.0604    0.0000 C   0  0
   20.7184    7.4728    0.0000 C   0  0
   21.4328    7.0601    0.0000 C   0  0
   22.1474    7.4725    0.0000 C   0  0
   10.7160    8.2996    0.0000 C   0  0
   13.5739    8.2990    0.0000 C   0  0
   17.1459    6.2359    0.0000 C   0  0
   20.0038    6.2353    0.0000 C   0  0
    7.8580    7.4750    0.0000 C   0  0
    7.1435    7.0627    0.0000 C   0  0
    7.1433    6.2377    0.0000 C   0  0  1  0  0  0
    7.8578    5.8250    0.0000 C   0  0
    8.5723    6.2373    0.0000 C   0  0
   22.8617    7.0598    0.0000 C   0  0
   23.5764    7.4723    0.0000 C   0  0  2  0  0  0
   23.5764    8.2973    0.0000 C   0  0  1  0  0  0
   22.8621    8.7099    0.0000 C   0  0
   22.1475    8.2975    0.0000 C   0  0
   21.4331    8.7102    0.0000 C   0  0
    9.2867    5.8247    0.0000 C   0  0
    8.2706    8.1894    0.0000 C   0  0
   22.4492    6.3455    0.0000 C   0  0
    7.4456    8.1896    0.0000 C   0  0
   23.2742    6.3453    0.0000 C   0  0
    5.7144    6.2379    0.0000 S   0  0
    6.4288    5.8253    0.0000 O   0  0
   24.2910    8.7096    0.0000 O   0  0
   24.2907    7.0597    0.0000 O   0  0
    7.8576    5.0000    0.0000 O   0  0
    6.1270    6.9523    0.0000 O   0  0
    5.3018    5.5235    0.0000 O   0  0
    5.0000    6.6505    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 27 26  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 34  2  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 27 42  1  1
 32 43  1  1
 31 44  1  6
 28 45  2  0
 42 41  1  0
 41 46  2  0
 41 47  2  0
 41 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070147

> <Synonyms>
LMPR01070147

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070147

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@H](CC2(C)C)OS(=O)(=O)O

> <MMDid>
27105

> <Molecular_Formula>
C40H54O7S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.359026

$$$$

  SciTegic01210910592D

 47 48  0  0  0  0            999 V2000
   22.1510    6.8727    0.0000 C   0  0
   21.4346    6.4636    0.0000 C   0  0
   20.7221    6.8795    0.0000 C   0  0
   20.0057    6.4704    0.0000 C   0  0
   19.2931    6.8863    0.0000 C   0  0
   18.5768    6.4771    0.0000 C   0  0
   17.8642    6.8930    0.0000 C   0  0
   17.1478    6.4838    0.0000 C   0  0
   16.4353    6.8996    0.0000 C   0  0
   15.7189    6.4905    0.0000 C   0  0
   15.0063    6.9064    0.0000 C   0  0
   14.2900    6.4973    0.0000 C   0  0
   13.5774    6.9131    0.0000 C   0  0
   12.8610    6.5040    0.0000 C   0  0
   12.1485    6.9198    0.0000 C   0  0
   11.4321    6.5107    0.0000 C   0  0
   10.7196    6.9265    0.0000 C   0  0
   10.0032    6.5173    0.0000 C   0  0
    9.2907    6.9332    0.0000 C   0  0
    8.5742    6.5241    0.0000 C   0  0
   20.0018    5.6454    0.0000 C   0  0
   17.1439    5.6588    0.0000 C   0  0
   13.5813    7.7381    0.0000 C   0  0
   10.7234    7.7515    0.0000 C   0  0
   22.8635    6.4569    0.0000 C   0  0
   23.5799    6.8661    0.0000 C   0  0  2  0  0  0
   23.5838    7.6911    0.0000 C   0  0  1  0  0  0
   22.8713    8.1069    0.0000 C   0  0
   22.1549    7.6978    0.0000 C   0  0
    7.8618    6.9400    0.0000 C   0  0
    7.1453    6.5308    0.0000 C   0  0
    7.1414    5.7059    0.0000 C   0  0  1  0  0  0
    7.8540    5.2899    0.0000 C   0  0
    8.5704    5.6991    0.0000 C   0  0
    9.2829    5.2832    0.0000 C   0  0
   21.4423    8.1136    0.0000 C   0  0
   23.2726    5.7405    0.0000 C   0  0
    8.2776    7.6525    0.0000 C   0  0
   22.4476    5.7444    0.0000 C   0  0
    7.4526    7.6563    0.0000 C   0  0
    5.7126    5.7126    0.0000 S   0  0
   24.3002    8.1002    0.0000 O   0  0
    6.4250    5.2967    0.0000 O   0  0
   24.2924    6.4503    0.0000 O   0  0
    6.1284    6.4250    0.0000 O   0  0
    5.2967    5.0000    0.0000 O   0  0
    5.0000    6.1284    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 32 31  1  0
 32 33  1  0
 33 34  1  0
 20 34  2  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 27 42  1  1
 32 43  1  1
 26 44  1  6
 43 41  1  0
 41 45  2  0
 41 46  2  0
 41 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070148

> <Synonyms>
LMPR01070148

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070148

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OS(=O)(=O)O

> <MMDid>
27106

> <Molecular_Formula>
C40H56O6S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.379761

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 C   0  0
    5.0000    6.4925    0.0000 C   0  0
    6.2904    5.0103    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
  3 42  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070152

> <Synonyms>
LMPR01070152

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070152

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O)\C)\C)\C)C

> <MMDid>
27107

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1193    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1193    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1193    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1193    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1193    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1193    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1193    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1193    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1193    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1193    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1193    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1193    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1193    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1193    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1193    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8655    0.0000 C   0  0
   10.8065    6.8655    0.0000 C   0  0
   13.3871    6.8655    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1193    0.0000 C   0  0
    5.6451    6.8655    0.0000 O   0  0
   24.3549    5.0000    0.0000 C   0  0
    5.0000    6.4924    0.0000 C   0  0
    6.2904    5.0103    0.0000 O   0  0
    5.0079    7.2334    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
  3 42  2  0
 39 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070155

> <Synonyms>
LMPR01070155

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070155

> <Canonical_Smiles>
COC(C)(C)C(=O)CC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
27108

> <Molecular_Formula>
C41H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.45933

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    7.1338    6.2541    0.0000 C   0  0
    7.8451    6.6721    0.0000 C   0  0
    8.5627    6.2650    0.0000 C   0  0
    9.2740    6.6831    0.0000 C   0  0
    9.9916    6.2761    0.0000 C   0  0
   10.7028    6.6941    0.0000 C   0  0
   11.4204    6.2872    0.0000 C   0  0
   12.1317    6.7052    0.0000 C   0  0
   12.8493    6.2983    0.0000 C   0  0
   13.5606    6.7163    0.0000 C   0  0
   14.2783    6.3093    0.0000 C   0  0
   14.9895    6.7273    0.0000 C   0  0
   15.7072    6.3203    0.0000 C   0  0
   16.4184    6.7383    0.0000 C   0  0
   17.1360    6.3314    0.0000 C   0  0
   17.8473    6.7494    0.0000 C   0  0
   18.5649    6.3425    0.0000 C   0  0
   19.2762    6.7605    0.0000 C   0  0
   19.9938    6.3535    0.0000 C   0  0
   20.7051    6.7715    0.0000 C   0  0  2  0  0  0
    9.2675    7.5081    0.0000 C   0  0
   12.1254    7.5302    0.0000 C   0  0
   15.7135    5.4954    0.0000 C   0  0
   18.5713    5.5174    0.0000 C   0  0
    6.4162    6.6610    0.0000 C   0  0
    5.7049    6.2430    0.0000 C   0  0
    5.7113    5.4180    0.0000 C   0  0  1  0  0  0
    6.4290    5.0111    0.0000 C   0  0
    7.1402    5.4291    0.0000 C   0  0
   21.4226    6.3645    0.0000 C   0  0
   22.1340    6.7826    0.0000 C   0  0
   22.1276    7.6075    0.0000 C   0  0  2  0  0  0
   21.4099    8.0145    0.0000 C   0  0
   20.6986    7.5965    0.0000 C   0  0
   19.9811    8.0035    0.0000 C   0  0
    7.8579    5.0221    0.0000 C   0  0
    6.8231    7.3786    0.0000 C   0  0
   21.0158    5.6469    0.0000 C   0  0
    5.9982    7.3723    0.0000 C   0  0
   21.8407    5.6533    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   22.8388    8.0255    0.0000 O   0  0
    9.9788    7.9261    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 20 19  1  1
 27 41  1  1
 32 42  1  6
 21 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070156

> <Synonyms>
LMPR01070156

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070156

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\CO)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27109

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 56 57  0  0  0  0            999 V2000
    7.1467   15.1952    0.0000 C   0  0
    7.8622   14.7859    0.0000 C   0  0
    7.8655   13.9615    0.0000 C   0  0
    8.5810   13.5524    0.0000 C   0  0
    9.2933   13.9675    0.0000 C   0  0
   10.0088   13.5582    0.0000 C   0  0
   10.7210   13.9732    0.0000 C   0  0
   11.4365   13.5640    0.0000 C   0  0
   12.1487   13.9790    0.0000 C   0  0
   12.8643   13.5698    0.0000 C   0  0
   13.5764   13.9849    0.0000 C   0  0
   14.2920   13.5756    0.0000 C   0  0
   15.0042   13.9907    0.0000 C   0  0
   15.7198   13.5815    0.0000 C   0  0
   16.4319   13.9965    0.0000 C   0  0
   17.1475   13.5873    0.0000 C   0  0
   17.8597   14.0023    0.0000 C   0  0
   18.5752   13.5931    0.0000 C   0  0
   19.2874   14.0081    0.0000 C   0  0
   20.0029   13.5988    0.0000 C   0  0  1  0  0  0
   11.4399   12.7397    0.0000 C   0  0
   15.0008   14.8150    0.0000 C   0  0
   17.8563   14.8266    0.0000 C   0  0
    7.1433   16.0194    0.0000 C   0  0
    6.4278   16.4287    0.0000 C   0  0
    5.7156   16.0137    0.0000 C   0  0  2  0  0  0
    5.7189   15.1893    0.0000 C   0  0
    6.4345   14.7801    0.0000 C   0  0
   20.0063   12.7746    0.0000 C   0  0
   20.7218   12.3653    0.0000 C   0  0
   21.4340   12.7804    0.0000 C   0  0  1  0  0  0
   21.4307   13.6048    0.0000 C   0  0
   20.7152   14.0140    0.0000 C   0  0
   20.7118   14.8383    0.0000 C   0  0
    6.4378   13.9558    0.0000 C   0  0
    7.9676   16.0228    0.0000 C   0  0
    7.5525   16.7350    0.0000 C   0  0
   19.5971   12.0590    0.0000 C   0  0
    8.5844   12.7280    0.0000 C   0  0
    9.2758   11.5770    0.0000 C   0  0
    9.9914   11.1677    0.0000 C   0  0
    9.9948   10.3434    0.0000 C   0  0
   10.7104    9.9342    0.0000 C   0  0
   10.7137    9.1098    0.0000 C   0  0
   11.4292    8.7006    0.0000 C   0  0
   11.4326    7.8763    0.0000 C   0  0
   12.1481    7.4671    0.0000 C   0  0
   12.1515    6.6428    0.0000 C   0  0
   12.8670    6.2336    0.0000 C   0  0
   12.8704    5.4093    0.0000 C   0  0
   13.5860    5.0000    0.0000 C   0  0
    5.0000   16.4229    0.0000 O   0  0
   22.1495   12.3711    0.0000 O   0  0
    9.3000   12.3188    0.0000 O   0  0
    8.5637   11.1619    0.0000 O   0  0
   19.0605   12.7746    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 21  1  0
 13 22  1  0
 17 23  1  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  2  0
 29 20  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 20 33  1  0
 33 34  1  0
 28 35  1  0
 24 36  1  0
 24 37  1  0
 29 38  1  0
 20 19  1  6
 26 52  1  6
 31 53  1  1
  4 39  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 40 55  2  0
 49 50  1  0
 50 51  1  0
 39 54  1  0
 29 56  1  0
 54 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070157

> <Synonyms>
LMPR01070157

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070157

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]1C(=C[C@@H](O)CC1(C)C)C)/C)\C=C\C2=C(C)C[C@H](O)CC2(C)C

> <MMDid>
27110

> <Molecular_Formula>
C52H76O4

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.57436

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    7.1354    6.2351    0.0000 C   0  0
    7.8538    7.4701    0.0000 C   0  0
    8.5723    7.8856    0.0000 C   0  0
    9.2908    7.4701    0.0000 C   0  0
   10.0093    7.8856    0.0000 C   0  0
   10.7278    7.4701    0.0000 C   0  0
   11.4463    7.8856    0.0000 C   0  0
   12.1648    7.4701    0.0000 C   0  0
   12.8833    7.8856    0.0000 C   0  0
   13.6018    7.4701    0.0000 C   0  0
   14.3203    7.8856    0.0000 C   0  0
   15.0389    7.4701    0.0000 C   0  0
   15.7573    7.8856    0.0000 C   0  0
   16.4758    7.4701    0.0000 C   0  0
   17.1943    7.8856    0.0000 C   0  0
   17.9128    7.4701    0.0000 C   0  0
   18.6313    7.8856    0.0000 C   0  0
   19.3498    7.4701    0.0000 C   0  0
   20.0684    7.8856    0.0000 C   0  0  2  0  0  0
    8.5723    8.7166    0.0000 C   0  0
   11.4463    8.7166    0.0000 C   0  0
   15.0389    6.6390    0.0000 C   0  0
   17.9128    6.6390    0.0000 C   0  0
    6.4225    6.6448    0.0000 C   0  0
    5.7098    6.2351    0.0000 C   0  0
    5.7098    5.4126    0.0000 C   0  0  1  0  0  0
    6.4225    5.0000    0.0000 C   0  0
    7.1354    5.4126    0.0000 C   0  0
   20.7811    7.4759    0.0000 C   0  0
   21.4880    7.8856    0.0000 C   0  0
   21.4880    8.7022    0.0000 C   0  0  2  0  0  0
   20.7811    9.1091    0.0000 C   0  0
   20.0684    8.7022    0.0000 C   0  0
   19.3584    9.1120    0.0000 C   0  0
    7.8452    5.0029    0.0000 C   0  0
    5.7127    7.0546    0.0000 C   0  0
   21.4909    7.0661    0.0000 C   0  0
    7.1325    7.0546    0.0000 C   0  0
   20.0712    7.0661    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   22.1979    9.1120    0.0000 O   0  0
    7.8538    6.6506    0.0000 C   0  0
    7.1440    7.8799    0.0000 O   0  0
    9.1518    9.2961    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 20  1  0
  7 21  1  0
 12 22  1  0
 16 23  1  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  2  0
 29 19  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 33  1  0
 33 34  1  0
 28 35  1  0
 24 36  1  0
 29 37  1  0
 24 38  1  0
 29 39  1  0
 19 18  1  1
 26 40  1  1
 31 41  1  6
  2 42  1  0
  1 42  1  0
 43  2  2  0
 20 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070158

> <Synonyms>
LMPR01070158

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070158

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\CO)/C(=O)CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27111

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 57 58  0  0  0  0            999 V2000
    7.1388    6.2399    0.0000 C   0  0
    7.8584    7.4770    0.0000 C   0  0
    8.5782    7.8932    0.0000 C   0  0
    9.2979    7.4770    0.0000 C   0  0
   10.0175    7.8932    0.0000 C   0  0
   10.7372    7.4770    0.0000 C   0  0
   11.4569    7.8932    0.0000 C   0  0
   12.1766    7.4770    0.0000 C   0  0
   12.8963    7.8932    0.0000 C   0  0
   13.6160    7.4770    0.0000 C   0  0
   14.3357    7.8932    0.0000 C   0  0
   15.0554    7.4770    0.0000 C   0  0
   15.7750    7.8932    0.0000 C   0  0
   16.4977    7.4770    0.0000 C   0  0
   17.2173    7.8932    0.0000 C   0  0
   17.9370    7.4770    0.0000 C   0  0
   18.6567    7.8932    0.0000 C   0  0
   19.3764    7.4770    0.0000 C   0  0
   20.0961    7.8932    0.0000 C   0  0  2  0  0  0
   11.4569    8.7256    0.0000 C   0  0
   15.0554    6.6446    0.0000 C   0  0
   17.9370    6.6446    0.0000 C   0  0
    6.4249    6.6504    0.0000 C   0  0
    5.7110    6.2399    0.0000 C   0  0
    5.7110    5.4162    0.0000 C   0  0  1  0  0  0
    6.4249    5.0000    0.0000 C   0  0
    7.1388    5.4162    0.0000 C   0  0
   20.8100    7.4827    0.0000 C   0  0
   21.5181    7.8932    0.0000 C   0  0
   21.5181    8.7111    0.0000 C   0  0  2  0  0  0
   20.8100    9.1187    0.0000 C   0  0
   20.0961    8.7111    0.0000 C   0  0
   19.3851    9.1216    0.0000 C   0  0
    7.8498    5.0029    0.0000 C   0  0
    5.7139    7.0608    0.0000 C   0  0
   21.5210    7.0723    0.0000 C   0  0
    7.1359    7.0608    0.0000 C   0  0
   20.0989    7.0723    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   22.2291    9.1216    0.0000 O   0  0
    7.8584    6.6561    0.0000 C   0  0
    7.1474    7.8874    0.0000 O   0  0
    8.5782    8.7140    0.0000 C   0  0
    7.8701    9.1244    0.0000 O   0  0
    7.8701    9.9453    0.0000 C   0  0
    8.5782   10.3557    0.0000 C   0  0
    9.2892    9.9453    0.0000 C   0  0
   10.0002   10.3557    0.0000 C   0  0
   10.7112    9.9453    0.0000 C   0  0
   11.4222   10.3557    0.0000 C   0  0
   12.1332    9.9453    0.0000 C   0  0
   12.8442   10.3557    0.0000 C   0  0
   13.5552    9.9453    0.0000 C   0  0
   14.2663   10.3557    0.0000 C   0  0
   14.9773    9.9453    0.0000 C   0  0
   15.6884   10.3557    0.0000 C   0  0
    7.1590   10.3557    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 20  1  0
 12 21  1  0
 16 22  1  0
 23  1  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  1  2  0
 28 19  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 19 32  1  0
 32 33  1  0
 27 34  1  0
 23 35  1  0
 28 36  1  0
 23 37  1  0
 28 38  1  0
 19 18  1  1
 25 39  1  1
 30 40  1  6
  2 41  1  0
  1 41  1  0
 42  2  2  0
  3 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 45 57  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070159

> <Synonyms>
LMPR01070159

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070159

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C)/C)\C(=O)CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27112

> <Molecular_Formula>
C52H76O5

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.569275

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
   21.5423    8.7203    0.0000 C   0  0
   20.8280    8.3075    0.0000 C   0  0
   20.1133    8.7197    0.0000 C   0  0
   19.3990    8.3068    0.0000 C   0  0
   18.6843    8.7190    0.0000 C   0  0
   17.9700    8.3062    0.0000 C   0  0
   17.2554    8.7183    0.0000 C   0  0
   16.5411    8.3054    0.0000 C   0  0
   15.8265    8.7176    0.0000 C   0  0
   15.1122    8.3048    0.0000 C   0  0
   14.3975    8.7170    0.0000 C   0  0
   13.6832    8.3041    0.0000 C   0  0
   12.9685    8.7163    0.0000 C   0  0
   12.2542    8.3035    0.0000 C   0  0
   11.5396    8.7156    0.0000 C   0  0
   10.8253    8.3027    0.0000 C   0  0
   10.1107    8.7149    0.0000 C   0  0
    9.3964    8.3021    0.0000 C   0  0
    8.6817    8.7142    0.0000 C   0  0
    7.9674    8.3014    0.0000 C   0  0
   19.3994    7.4818    0.0000 C   0  0
   16.5415    7.4804    0.0000 C   0  0
   12.9682    9.5413    0.0000 C   0  0
   10.1102    9.5400    0.0000 C   0  0
   22.2569    8.3082    0.0000 C   0  0
   22.9712    8.7210    0.0000 C   0  0  2  0  0  0
   22.9707    9.5460    0.0000 C   0  0  1  0  0  0
   22.2560    9.9583    0.0000 C   0  0
   21.5418    9.5454    0.0000 C   0  0
    7.2527    8.7136    0.0000 C   0  0
    6.5385    8.3007    0.0000 C   0  0  2  0  0  0
    6.5389    7.4757    0.0000 C   0  0  1  0  0  0
    7.2536    7.0635    0.0000 C   0  0
    7.9679    7.4764    0.0000 C   0  0
    8.6825    7.0642    0.0000 C   0  0
   20.8271    9.9575    0.0000 C   0  0
   22.6697    7.5939    0.0000 C   0  0
    7.6649    9.4282    0.0000 C   0  0
   21.8447    7.5936    0.0000 C   0  0
    6.8399    9.4279    0.0000 C   0  0
    5.8250    6.2378    0.0000 S   0  0
   23.6850    9.9588    0.0000 O   0  0
    5.8246    7.0629    0.0000 O   0  0
   23.6858    8.3089    0.0000 O   0  0
    5.8238    8.7128    0.0000 O   0  0
   22.2557   10.7832    0.0000 O   0  0
    6.6500    6.2382    0.0000 O   0  0
    5.0000    6.2374    0.0000 O   0  0
    5.8254    5.4128    0.0000 O   0  0
    5.1111    5.0000    0.0000 Na  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 20 34  2  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 27 42  1  1
 32 43  1  1
 26 44  1  6
 31 45  1  6
 28 46  2  0
 43 41  1  0
 41 47  2  0
 41 48  2  0
 41 49  1  0
 49 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070160

> <Synonyms>
LMPR01070160

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070160

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](OS(=O)(=O)O[Na])[C@H](O)C2(C)C

> <MMDid>
27113

> <Molecular_Formula>
C40H53NaO8S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.335886

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    6.4241    7.0524    0.0000 C   0  0
    7.1418    7.4675    0.0000 C   0  0
    7.8596    7.0524    0.0000 C   0  0
    8.5773    7.4675    0.0000 C   0  0
    9.2952    7.0524    0.0000 C   0  0
   10.0129    7.4675    0.0000 C   0  0
   10.7307    7.0524    0.0000 C   0  0
   11.4485    7.4675    0.0000 C   0  0
   12.1663    7.0524    0.0000 C   0  0
   12.8840    7.4675    0.0000 C   0  0
   13.6018    7.0524    0.0000 C   0  0
   14.3197    7.4675    0.0000 C   0  0
   15.0374    7.0524    0.0000 C   0  0
   15.7552    7.4675    0.0000 C   0  0
   16.4730    7.0524    0.0000 C   0  0
   17.1908    7.4675    0.0000 C   0  0
   17.9085    7.0524    0.0000 C   0  0
   18.6263    7.4675    0.0000 C   0  0
   19.3441    7.0524    0.0000 C   0  0
   20.0619    7.4675    0.0000 C   0  0
    8.5773    8.2977    0.0000 C   0  0
   11.4485    8.2977    0.0000 C   0  0
   15.0374    6.2223    0.0000 C   0  0
   17.9085    6.2223    0.0000 C   0  0
    5.7120    7.4618    0.0000 C   0  0
    5.0000    7.0524    0.0000 C   0  0
    5.0000    6.2309    0.0000 C   0  0
    5.7120    5.8187    0.0000 C   0  0
    6.4241    6.2309    0.0000 C   0  0
   20.7739    7.0582    0.0000 C   0  0
   21.4801    7.4675    0.0000 C   0  0
    7.1332    5.8215    0.0000 C   0  0
    5.0029    7.8711    0.0000 C   0  0
    6.4212    7.8711    0.0000 C   0  0
   20.7739    6.2395    0.0000 C   0  0
   22.1892    7.0582    0.0000 C   0  0
   22.8983    7.4675    0.0000 C   0  0
   23.6075    7.0582    0.0000 C   0  0
   23.6075    6.2395    0.0000 O   0  0
   24.3167    7.4675    0.0000 C   0  0
    5.7120    5.0000    0.0000 O   0  0
   24.3167    6.6489    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 28 41  2  0
 38 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070161

> <Synonyms>
LMPR01070161

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070161

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C)/C)\C=C\CC(C)(C)O

> <MMDid>
27114

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 52 53  0  0  0  0            999 V2000
    6.8249    6.4312    0.0000 C   0  0
    7.4389    6.7863    0.0000 C   0  0
    8.0529    6.4312    0.0000 C   0  0
    8.6670    6.7863    0.0000 C   0  0
    9.2810    6.4312    0.0000 C   0  0
    9.8951    6.7863    0.0000 C   0  0
   10.5091    6.4312    0.0000 C   0  0
   11.1232    6.7863    0.0000 C   0  0
   11.7372    6.4312    0.0000 C   0  0
   12.3512    6.7863    0.0000 C   0  0
   12.9652    6.4312    0.0000 C   0  0
   13.5793    6.7863    0.0000 C   0  0
   14.1933    6.4312    0.0000 C   0  0
   14.8073    6.7863    0.0000 C   0  0
   15.4214    6.4312    0.0000 C   0  0
   16.0355    6.7863    0.0000 C   0  0
   16.6495    6.4312    0.0000 C   0  0
   17.2635    6.7863    0.0000 C   0  0
   17.8776    6.4312    0.0000 C   0  0
   18.4916    6.7863    0.0000 C   0  0
    8.6670    7.4965    0.0000 C   0  0
   11.1232    7.4965    0.0000 C   0  0
   14.1933    5.7210    0.0000 C   0  0
   16.6495    5.7210    0.0000 C   0  0
    6.2158    6.7814    0.0000 C   0  0
    5.6066    6.4312    0.0000 C   0  0
    5.6066    5.7284    0.0000 C   0  0
    6.2158    5.3757    0.0000 C   0  0
    6.8249    5.7284    0.0000 C   0  0
   19.1007    6.4361    0.0000 C   0  0
   19.7049    6.7863    0.0000 C   0  0
    7.4315    5.3782    0.0000 C   0  0
   19.1007    5.7357    0.0000 C   0  0
   20.3115    6.4361    0.0000 C   0  0
   20.9182    6.7863    0.0000 C   0  0
   21.5248    6.4361    0.0000 C   0  0
   22.1315    6.7863    0.0000 C   0  0
    6.2158    7.4817    0.0000 C   0  0
    5.0000    6.7814    0.0000 C   0  0
   22.1315    6.0859    0.0000 C   0  0
   24.6180    5.6862    0.0000 C   0  0  2  0  0  0
   24.2425    5.0358    0.0000 C   0  0  2  0  0  0
   23.5159    5.2262    0.0000 O   0  0
   22.7939    5.0196    0.0000 C   0  0  2  0  0  0
   23.1693    5.6701    0.0000 C   0  0
   23.8959    5.4799    0.0000 C   0  0
   25.0000    5.5839    0.0000 O   0  0
   22.7438    5.5561    0.0000 O   0  0
   24.6150    5.1356    0.0000 C   0  0
   24.8497    5.0000    0.0000 O   0  0
   24.2239    5.8079    0.0000 O   0  0
   22.1541    5.1910    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 25 38  1  0
 26 39  1  0
 36 40  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 41 47  1  0
 41 42  1  1
 44 43  1  1
 42 43  1  1
 45 48  1  0
 42 49  1  0
 49 50  1  0
 46 51  1  0
 44 52  1  0
 36 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070166

> <Synonyms>
LMPR01070166

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070166

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
27115

> <Molecular_Formula>
C46H64O6

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.47029

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    6.2370    6.4284    0.0000 C   0  0
    5.6185    6.0713    0.0000 C   0  0
    5.6185    5.3571    0.0000 C   0  0
    6.2370    5.0000    0.0000 C   0  0
    6.8555    5.3571    0.0000 C   0  0
   19.2256    6.0713    0.0000 C   0  0
    6.8555    6.0713    0.0000 C   0  0
    7.4740    6.4284    0.0000 C   0  0
    8.0925    6.0713    0.0000 C   0  0
    8.7111    6.4284    0.0000 C   0  0
    9.3295    6.0713    0.0000 C   0  0
    9.9480    6.4284    0.0000 C   0  0
   10.5665    6.0713    0.0000 C   0  0
   11.1851    6.4284    0.0000 C   0  0
   11.8036    6.0713    0.0000 C   0  0
   12.4220    6.4284    0.0000 C   0  0
   13.0405    6.0713    0.0000 C   0  0
   13.6591    6.4284    0.0000 C   0  0
   14.2776    6.0713    0.0000 C   0  0
   14.8961    6.4284    0.0000 C   0  0
   15.5145    6.0713    0.0000 C   0  0
   16.1331    6.4284    0.0000 C   0  0
   16.7516    6.0713    0.0000 C   0  0
   17.3701    6.4284    0.0000 C   0  0
   17.9885    6.0713    0.0000 C   0  0
   18.6071    6.4284    0.0000 C   0  0
   19.8441    6.4284    0.0000 C   0  0
   19.2256    5.3571    0.0000 C   0  0
   20.4626    6.0713    0.0000 C   0  0
   21.0811    6.4284    0.0000 C   0  0
   21.6996    6.0713    0.0000 C   0  0
    7.4740    5.0000    0.0000 C   0  0
    6.2370    7.1426    0.0000 C   0  0
    8.7111    7.1426    0.0000 C   0  0
   11.1851    7.1426    0.0000 C   0  0
   14.2776    5.3571    0.0000 C   0  0
   16.7516    5.3571    0.0000 C   0  0
    5.0000    6.4284    0.0000 C   0  0
   21.3425    5.4528    0.0000 C   0  0
   22.0567    6.6898    0.0000 C   0  0
   20.0569    5.1329    0.0000 C   0  0
   24.6153    6.2373    0.0000 C   0  0  2  0  0  0
   24.2373    5.5824    0.0000 C   0  0  2  0  0  0
   23.5057    5.7741    0.0000 O   0  0
   22.7787    5.5661    0.0000 C   0  0  2  0  0  0
   23.1567    6.2210    0.0000 C   0  0
   23.8883    6.0296    0.0000 C   0  0
   25.0000    6.1342    0.0000 O   0  0
   22.7283    6.1063    0.0000 O   0  0
   24.6123    5.6829    0.0000 C   0  0
   24.8486    5.5464    0.0000 O   0  0
   24.2186    6.3597    0.0000 O   0  0
   22.1345    5.7387    0.0000 O   0  0
  1  7  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  6 26  2  0
  6 27  1  0
  6 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 10 34  1  0
 14 35  1  0
 19 36  1  0
 23 37  1  0
  5 32  1  0
  1 33  1  0
 31 39  1  0
  2 38  1  0
 31 40  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 42 48  1  0
 42 43  1  1
 45 44  1  1
 43 44  1  1
 46 49  1  0
 43 50  1  0
 50 51  1  0
 47 52  1  0
 45 53  1  0
 31 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070167

> <Synonyms>
LMPR01070167

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070167

> <Canonical_Smiles>
C.C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
27116

> <Molecular_Formula>
C47H68O6

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.50159

$$$$

  SciTegic01210910592D

 52 53  0  0  0  0            999 V2000
    6.3231    6.7074    0.0000 C   0  0
    6.9899    7.0931    0.0000 C   0  0
    7.6567    6.7074    0.0000 C   0  0
    8.3236    7.0931    0.0000 C   0  0
    8.9905    6.7074    0.0000 C   0  0
    9.6573    7.0931    0.0000 C   0  0
   10.3242    6.7074    0.0000 C   0  0
   10.9911    7.0931    0.0000 C   0  0
   11.6579    6.7074    0.0000 C   0  0
   12.3247    7.0931    0.0000 C   0  0
   12.9916    6.7074    0.0000 C   0  0
   13.6585    7.0931    0.0000 C   0  0
   14.3253    6.7074    0.0000 C   0  0
   14.9922    7.0931    0.0000 C   0  0
   15.6591    6.7074    0.0000 C   0  0
   16.3259    7.0931    0.0000 C   0  0
   16.9928    6.7074    0.0000 C   0  0
   17.6596    7.0931    0.0000 C   0  0
   18.3265    6.7074    0.0000 C   0  0
   18.9933    7.0931    0.0000 C   0  0
    8.3236    7.8643    0.0000 C   0  0
   10.9911    7.8643    0.0000 C   0  0
   14.3253    5.9360    0.0000 C   0  0
   16.9928    5.9360    0.0000 C   0  0
    5.6615    7.0877    0.0000 C   0  0
    5.0000    6.7074    0.0000 C   0  0
    5.0000    5.9441    0.0000 C   0  0
    5.6615    5.5612    0.0000 C   0  0
    6.3231    5.9441    0.0000 C   0  0
   19.6548    6.7128    0.0000 C   0  0
   20.3110    7.0931    0.0000 C   0  0
    6.9819    5.5639    0.0000 C   0  0
    5.0027    7.4680    0.0000 C   0  0
    6.3204    7.4680    0.0000 C   0  0
   19.6548    5.9522    0.0000 C   0  0
   20.9698    6.7128    0.0000 C   0  0
   21.6286    7.0931    0.0000 C   0  0
   22.2875    6.7128    0.0000 C   0  0
   22.9463    7.0931    0.0000 C   0  0
   22.9463    6.3325    0.0000 C   0  0
   24.5851    5.7452    0.0000 C   0  0  2  0  0  0
   24.1774    5.0387    0.0000 C   0  0  2  0  0  0
   23.3883    5.2456    0.0000 O   0  0
   22.6041    5.0212    0.0000 C   0  0  2  0  0  0
   23.0118    5.7276    0.0000 C   0  0
   23.8008    5.5212    0.0000 C   0  0
   25.0000    5.6340    0.0000 O   0  0
   22.5497    5.6040    0.0000 O   0  0
   24.5819    5.1472    0.0000 C   0  0
   24.8367    5.0000    0.0000 O   0  0
   24.1572    5.8773    0.0000 O   0  0
   21.9092    5.2074    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 41 47  1  0
 41 42  1  1
 44 43  1  1
 42 43  1  1
 45 48  1  0
 42 49  1  0
 49 50  1  0
 46 51  1  0
 44 52  1  0
 38 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070168

> <Synonyms>
LMPR01070168

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070168

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
27117

> <Molecular_Formula>
C46H68O6

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.50159

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    6.4238    7.0521    0.0000 C   0  0
    7.1414    7.4671    0.0000 C   0  0
    7.8591    7.0521    0.0000 C   0  0
    8.5767    7.4671    0.0000 C   0  0
    9.2944    7.0521    0.0000 C   0  0
   10.0120    7.4671    0.0000 C   0  0
   10.7296    7.0521    0.0000 C   0  0
   11.4474    7.4671    0.0000 C   0  0
   12.1650    7.0521    0.0000 C   0  0
   12.8826    7.4671    0.0000 C   0  0
   13.6002    7.0521    0.0000 C   0  0
   14.3179    7.4671    0.0000 C   0  0
   15.0356    7.0521    0.0000 C   0  0
   15.7532    7.4671    0.0000 C   0  0
   16.4709    7.0521    0.0000 C   0  0
   17.1885    7.4671    0.0000 C   0  0
   17.9061    7.0521    0.0000 C   0  0
   18.6238    7.4671    0.0000 C   0  0
   19.3415    7.0521    0.0000 C   0  0
   20.0591    7.4671    0.0000 C   0  0
    8.5767    8.2971    0.0000 C   0  0
   11.4474    8.2971    0.0000 C   0  0
   15.0356    6.2220    0.0000 C   0  0
   17.9061    6.2220    0.0000 C   0  0
    5.7119    7.4613    0.0000 C   0  0
    5.0000    7.0521    0.0000 C   0  0
    5.0000    6.2307    0.0000 C   0  0
    5.7119    5.8185    0.0000 C   0  0
    6.4238    6.2307    0.0000 C   0  0
   20.7710    7.0578    0.0000 C   0  0
   21.4771    7.4671    0.0000 C   0  0
    7.1328    5.8214    0.0000 C   0  0
    5.0029    7.8706    0.0000 C   0  0
    6.4210    7.8706    0.0000 C   0  0
   20.7710    6.2393    0.0000 C   0  0
   22.1861    7.0578    0.0000 C   0  0
   22.8950    7.4671    0.0000 C   0  0
   23.6041    7.0578    0.0000 C   0  0
   23.6041    6.2393    0.0000 C   0  0
   24.3131    7.4671    0.0000 C   0  0
    5.7119    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 28 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070171

> <Synonyms>
LMPR01070171

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070171

> <Canonical_Smiles>
CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)\C)\C)\C)C

> <MMDid>
27118

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    6.4241    7.0524    0.0000 C   0  0
    7.1418    7.4675    0.0000 C   0  0
    7.8596    7.0524    0.0000 C   0  0
    8.5773    7.4675    0.0000 C   0  0
    9.2952    7.0524    0.0000 C   0  0
   10.0129    7.4675    0.0000 C   0  0
   10.7307    7.0524    0.0000 C   0  0
   11.4485    7.4675    0.0000 C   0  0
   12.1663    7.0524    0.0000 C   0  0
   12.8840    7.4675    0.0000 C   0  0
   13.6018    7.0524    0.0000 C   0  0
   14.3197    7.4675    0.0000 C   0  0
   15.0374    7.0524    0.0000 C   0  0
   15.7552    7.4675    0.0000 C   0  0
   16.4730    7.0524    0.0000 C   0  0
   17.1908    7.4675    0.0000 C   0  0
   17.9085    7.0524    0.0000 C   0  0
   18.6263    7.4675    0.0000 C   0  0
   19.3441    7.0524    0.0000 C   0  0
   20.0619    7.4675    0.0000 C   0  0
    8.5773    8.2977    0.0000 C   0  0
   11.4485    8.2977    0.0000 C   0  0
   15.0374    6.2223    0.0000 C   0  0
   17.9085    6.2223    0.0000 C   0  0
    5.7120    7.4618    0.0000 C   0  0
    5.0000    7.0524    0.0000 C   0  0
    5.0000    6.2309    0.0000 C   0  0
    5.7120    5.8187    0.0000 C   0  0
    6.4241    6.2309    0.0000 C   0  0
   20.7739    7.0582    0.0000 C   0  0
   21.4801    7.4675    0.0000 C   0  0
    7.1332    5.8215    0.0000 C   0  0
    5.0029    7.8711    0.0000 C   0  0
    6.4212    7.8711    0.0000 C   0  0
   20.7739    6.2395    0.0000 C   0  0
   22.1892    7.0582    0.0000 C   0  0
   22.8983    7.4675    0.0000 C   0  0
   23.6075    7.0582    0.0000 C   0  0
   23.6075    6.2395    0.0000 O   0  0
   24.3167    7.4675    0.0000 C   0  0
   24.3167    6.6489    0.0000 C   0  0
    5.7120    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 28 42  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070172

> <Synonyms>
LMPR01070172

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070172

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C)/C)\CCCC(C)(C)O

> <MMDid>
27119

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
    6.2651    6.8233    0.0000 C   0  0
    6.9027    7.1920    0.0000 C   0  0
    7.5403    6.8233    0.0000 C   0  0
    8.1779    7.1920    0.0000 C   0  0
    8.8156    6.8233    0.0000 C   0  0
    9.4532    7.1920    0.0000 C   0  0
   10.0909    6.8233    0.0000 C   0  0
   10.7286    7.1920    0.0000 C   0  0
   11.3662    6.8233    0.0000 C   0  0
   12.0038    7.1920    0.0000 C   0  0
   12.6414    6.8233    0.0000 C   0  0
   13.2791    7.1920    0.0000 C   0  0
   13.9167    6.8233    0.0000 C   0  0
   14.5543    7.1920    0.0000 C   0  0
   15.1920    6.8233    0.0000 C   0  0
   15.8297    7.1920    0.0000 C   0  0
   16.4673    6.8233    0.0000 C   0  0
   17.1049    7.1920    0.0000 C   0  0
   17.7426    6.8233    0.0000 C   0  0
   18.3802    7.1920    0.0000 C   0  0
    8.1779    7.9295    0.0000 C   0  0
   10.7286    7.9295    0.0000 C   0  0
   13.9167    6.0858    0.0000 C   0  0
   16.4673    6.0858    0.0000 C   0  0
    5.6325    7.1869    0.0000 C   0  0
    5.0000    6.8233    0.0000 C   0  0
    5.0000    6.0935    0.0000 C   0  0
    5.6325    5.7273    0.0000 C   0  0
    6.2651    6.0935    0.0000 C   0  0
   19.0127    6.8284    0.0000 C   0  0
   19.6401    7.1920    0.0000 C   0  0
    6.8950    5.7298    0.0000 C   0  0
    5.0026    7.5505    0.0000 C   0  0
    6.2625    7.5505    0.0000 C   0  0
   19.0127    6.1011    0.0000 C   0  0
   20.2700    6.8284    0.0000 C   0  0
   20.9000    7.1920    0.0000 C   0  0
   21.5300    6.8284    0.0000 C   0  0
   22.1600    7.1920    0.0000 C   0  0
   22.1600    6.4648    0.0000 C   0  0
    5.6325    5.0000    0.0000 O   0  0
   11.7921    5.9461    0.0000 C   0  0
   24.6033    5.9960    0.0000 C   0  0  2  0  0  0
   24.2134    5.3205    0.0000 C   0  0  2  0  0  0
   23.4589    5.5183    0.0000 O   0  0
   22.7091    5.3037    0.0000 C   0  0  2  0  0  0
   23.0989    5.9792    0.0000 C   0  0
   23.8534    5.7817    0.0000 C   0  0
   25.0000    5.8896    0.0000 O   0  0
   22.6571    5.8609    0.0000 O   0  0
   24.6002    5.4242    0.0000 C   0  0
   24.8439    5.2834    0.0000 O   0  0
   24.1941    6.1223    0.0000 O   0  0
   22.0447    5.4818    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 28 41  2  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 43 49  1  0
 43 44  1  1
 46 45  1  1
 44 45  1  1
 47 50  1  0
 44 51  1  0
 51 52  1  0
 48 53  1  0
 46 54  1  0
 38 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070173

> <Synonyms>
LMPR01070173

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070173

> <Canonical_Smiles>
C.C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
27120

> <Molecular_Formula>
C47H70O7

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.512155

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    5.0000    6.2665    0.0000 C   0  0
    5.6451    6.6396    0.0000 C   0  0
    6.2904    6.2665    0.0000 C   0  0
    6.9355    6.6396    0.0000 C   0  0
    7.5806    6.2665    0.0000 C   0  0
    8.2259    6.6396    0.0000 C   0  0
    8.8710    6.2665    0.0000 C   0  0
    9.5161    6.6396    0.0000 C   0  0
   10.1613    6.2665    0.0000 C   0  0
   10.8065    6.6396    0.0000 C   0  0
   11.4516    6.2665    0.0000 C   0  0
   12.0968    6.6396    0.0000 C   0  0
   12.7420    6.2665    0.0000 C   0  0
   13.3871    6.6396    0.0000 C   0  0
   14.0323    6.2665    0.0000 C   0  0
   14.6774    6.6396    0.0000 C   0  0
   15.3226    6.2665    0.0000 C   0  0
   15.9677    6.6396    0.0000 C   0  0
   16.6129    6.2665    0.0000 C   0  0
   17.2580    6.6396    0.0000 C   0  0
   17.9032    6.2665    0.0000 C   0  0
   18.5484    6.6396    0.0000 C   0  0
   19.1935    6.2665    0.0000 C   0  0
   19.8387    6.6396    0.0000 C   0  0
   20.4839    6.2665    0.0000 C   0  0
   21.1290    6.6396    0.0000 C   0  0
   21.7741    6.2665    0.0000 C   0  0
   22.4194    6.6396    0.0000 C   0  0
   23.0645    6.2665    0.0000 C   0  0
   23.7096    6.6396    0.0000 C   0  0
   24.3549    6.2665    0.0000 C   0  0
    8.2259    7.3858    0.0000 C   0  0
   10.8065    7.3858    0.0000 C   0  0
   13.3871    7.3858    0.0000 C   0  0
   16.6129    5.5203    0.0000 C   0  0
   19.1935    5.5203    0.0000 C   0  0
   21.7741    5.5203    0.0000 C   0  0
   25.0000    6.6396    0.0000 C   0  0
    5.6451    7.3858    0.0000 O   0  0
   24.3549    5.5203    0.0000 O   0  0
    5.0000    7.0127    0.0000 C   0  0
   24.9922    5.8985    0.0000 C   0  0
    5.1249    7.9061    0.0000 C   0  0
   24.8751    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
 39 43  1  0
 40 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070176

> <Synonyms>
LMPR01070176

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070176

> <Canonical_Smiles>
COC(C)(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC)\C)\C)\C

> <MMDid>
27121

> <Molecular_Formula>
C42H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.47498

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 C   0  0
    5.0000    6.4925    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070177

> <Synonyms>
LMPR01070177

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070177

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)\C)C

> <MMDid>
27122

> <Molecular_Formula>
C40H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.433115

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    7.1503    6.2415    0.0000 C   0  0
    7.8671    6.6492    0.0000 C   0  0
    8.5785    6.2322    0.0000 C   0  0
    9.2952    6.6398    0.0000 C   0  0
   10.0067    6.2229    0.0000 C   0  0
   10.7234    6.6306    0.0000 C   0  0
   11.4349    6.2138    0.0000 C   0  0
   12.1516    6.6215    0.0000 C   0  0
   12.8631    6.2046    0.0000 C   0  0
   13.5798    6.6122    0.0000 C   0  0
   14.2912    6.1952    0.0000 C   0  0
   15.0080    6.6029    0.0000 C   0  0
   15.7195    6.1860    0.0000 C   0  0
   16.4362    6.5937    0.0000 C   0  0
   17.1477    6.1768    0.0000 C   0  0
   17.8644    6.5844    0.0000 C   0  0
   18.5758    6.1676    0.0000 C   0  0
   19.2926    6.5753    0.0000 C   0  0
   20.0040    6.1583    0.0000 C   0  0
   20.7208    6.5660    0.0000 C   0  0
    9.3006    7.4644    0.0000 C   0  0
   12.1570    7.4460    0.0000 C   0  0
   15.7141    5.3615    0.0000 C   0  0
   18.5705    5.3429    0.0000 C   0  0
    6.4389    6.6583    0.0000 C   0  0
    5.7221    6.2507    0.0000 C   0  0
    5.7168    5.4261    0.0000 C   0  0  1  0  0  0
    6.4283    5.0092    0.0000 C   0  0
    7.1450    5.4168    0.0000 C   0  0
   21.4322    6.1491    0.0000 C   0  0
   22.1490    6.5567    0.0000 C   0  0
    7.8564    5.0000    0.0000 C   0  0
    6.8557    7.3698    0.0000 C   0  0
    6.0312    7.3751    0.0000 C   0  0
   21.4268    5.3246    0.0000 C   0  0
   22.8604    6.1399    0.0000 C   0  0
   23.5772    6.5475    0.0000 C   0  0
   24.2885    6.1307    0.0000 C   0  0
   24.7055    6.8420    0.0000 C   0  0
   25.0000    5.7137    0.0000 C   0  0
   23.8717    5.4192    0.0000 O   0  0
    5.0000    5.0185    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 41  1  0
 38 39  1  0
 38 40  1  0
 27 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070178

> <Synonyms>
LMPR01070178

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070178

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C)/C)\CCCC(C)(C)O

> <MMDid>
27123

> <Molecular_Formula>
C40H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.44368

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070179

> <Synonyms>
LMPR01070179

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070179

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C)\C=C\CC(C)(C)O

> <MMDid>
27124

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070180

> <Synonyms>
LMPR01070180

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070180

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C)\CCCC(C)(C)O

> <MMDid>
27125

> <Molecular_Formula>
C40H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.44368

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 C   0  0
    5.0000    6.4925    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070181

> <Synonyms>
LMPR01070181

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070181

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O)\C)\C)\C)C

> <MMDid>
27126

> <Molecular_Formula>
C40H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.417465

$$$$

  SciTegic01210910592D

 54 55  0  0  0  0            999 V2000
    7.1456    6.2388    0.0000 C   0  0
    7.8608    6.6495    0.0000 C   0  0
    8.5740    6.2353    0.0000 C   0  0
    9.2893    6.6459    0.0000 C   0  0
   10.0025    6.2319    0.0000 C   0  0
   10.7177    6.6426    0.0000 C   0  0
   11.4309    6.2285    0.0000 C   0  0
   12.1461    6.6391    0.0000 C   0  0
   12.8593    6.2250    0.0000 C   0  0
   13.5745    6.6357    0.0000 C   0  0
   14.2877    6.2216    0.0000 C   0  0
   15.0030    6.6322    0.0000 C   0  0
   15.7162    6.2182    0.0000 C   0  0
   16.4314    6.6288    0.0000 C   0  0
   17.1446    6.2147    0.0000 C   0  0
   17.8598    6.6253    0.0000 C   0  0
   18.5730    6.2113    0.0000 C   0  0
   19.2883    6.6219    0.0000 C   0  0
   20.0015    6.2078    0.0000 C   0  0
   20.7166    6.6184    0.0000 C   0  0
    9.2913    7.4707    0.0000 C   0  0
   12.1481    7.4638    0.0000 C   0  0
   15.7142    5.3935    0.0000 C   0  0
   18.5711    5.3865    0.0000 C   0  0
    6.4324    6.6529    0.0000 C   0  0
    5.7172    6.2423    0.0000 C   0  0
    5.7152    5.4175    0.0000 C   0  0  1  0  0  0
    6.4285    5.0035    0.0000 C   0  0
    7.1437    5.4141    0.0000 C   0  0
   21.4299    6.2044    0.0000 C   0  0
   22.1451    6.6150    0.0000 C   0  0
    7.8569    5.0000    0.0000 C   0  0
    6.8464    7.3661    0.0000 C   0  0
    6.0217    7.3681    0.0000 C   0  0
   21.4279    5.3797    0.0000 C   0  0
   22.8583    6.2009    0.0000 C   0  0
   23.5735    6.6116    0.0000 C   0  0  2  0  0  0
   24.2867    6.1976    0.0000 C   0  0
   24.7008    6.9108    0.0000 C   0  0
   25.0000    5.7834    0.0000 C   0  0
   22.8623    7.8503    0.0000 C   0  0  3  0  0  0
   22.1511    9.0891    0.0000 C   0  0  2  0  0  0
   23.5775    8.2610    0.0000 C   0  0  1  0  0  0
   21.4379    9.5031    0.0000 C   0  0
   22.8662    9.4998    0.0000 C   0  0  2  0  0  0
   23.5794    9.0857    0.0000 C   0  0  2  0  0  0
   23.8727    5.4843    0.0000 O   0  0
   23.5755    7.4363    0.0000 O   0  0
    5.0000    5.0069    0.0000 O   0  0
   22.1491    8.2644    0.0000 O   0  0
   21.4398   10.3278    0.0000 O   0  0
   24.2907    7.8469    0.0000 O   0  0
   24.2947    9.4963    0.0000 O   0  0
   22.8682   10.3245    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 37 36  1  0
 37 38  1  0
 38 47  1  0
 38 39  1  0
 38 40  1  0
 37 48  1  1
 27 49  1  1
 48 41  1  0
 41 50  1  4
 42 50  1  6
 41 43  1  0
 42 44  1  0
 44 51  1  0
 43 52  1  1
 42 45  1  0
 45 46  1  0
 46 53  1  6
 43 46  1  0
 45 54  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070184

> <Synonyms>
LMPR01070184

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070184

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O

> <MMDid>
27127

> <Molecular_Formula>
C46H66O8

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.47577

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    6.4289    6.2428    0.0000 C   0  0
    7.1403    6.6606    0.0000 C   0  0
    7.8578    6.2533    0.0000 C   0  0
    8.5692    6.6710    0.0000 C   0  0
    9.2867    6.2639    0.0000 C   0  0
    9.9981    6.6817    0.0000 C   0  0
   10.7156    6.2745    0.0000 C   0  0
   11.4270    6.6922    0.0000 C   0  0
   12.1445    6.2851    0.0000 C   0  0
   12.8559    6.7028    0.0000 C   0  0
   13.5734    6.2956    0.0000 C   0  0
   14.2848    6.7134    0.0000 C   0  0
   15.0023    6.3061    0.0000 C   0  0
   15.7137    6.7239    0.0000 C   0  0
   16.4312    6.3168    0.0000 C   0  0
   17.1426    6.7346    0.0000 C   0  0
   17.8601    6.3273    0.0000 C   0  0
   18.5715    6.7451    0.0000 C   0  0
   19.2890    6.3379    0.0000 C   0  0
   20.0004    6.7557    0.0000 C   0  0
    8.5631    7.4961    0.0000 C   0  0
   11.4209    7.5172    0.0000 C   0  0
   15.0084    5.4812    0.0000 C   0  0
   17.8662    5.5023    0.0000 C   0  0
    5.7114    6.6499    0.0000 C   0  0
    5.0000    6.2322    0.0000 C   0  0
    5.0061    5.4072    0.0000 C   0  0
    5.7236    5.0000    0.0000 C   0  0
    6.4350    5.4178    0.0000 C   0  0
   20.7179    6.3485    0.0000 C   0  0
   21.4293    6.7662    0.0000 C   0  0
    7.1525    5.0106    0.0000 C   0  0
    6.1185    7.3674    0.0000 C   0  0
    5.2936    7.3613    0.0000 C   0  0
   20.7240    5.5235    0.0000 C   0  0
   22.1468    6.3590    0.0000 C   0  0
   22.8582    6.7768    0.0000 C   0  0  2  0  0  0
   23.5757    6.3697    0.0000 C   0  0
   23.9829    7.0872    0.0000 C   0  0
   24.2933    5.9624    0.0000 C   0  0
   23.1685    5.6522    0.0000 O   0  0
   22.8521    7.6018    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 41  1  0
 38 39  1  0
 38 40  1  0
 37 42  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070186

> <Synonyms>
LMPR01070186

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070186

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H](O)C(C)(C)O

> <MMDid>
27128

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   25.0000    5.4058    0.0000 C   0  0
   24.3542    5.7771    0.0000 C   0  0
   23.7084    6.1484    0.0000 C   0  0  1  0  0  0
   23.0640    5.7748    0.0000 C   0  0
   22.4183    6.1461    0.0000 C   0  0
   21.7738    5.7725    0.0000 C   0  0
   21.1280    6.1438    0.0000 C   0  0
   20.4836    5.7702    0.0000 C   0  0
   19.8378    6.1415    0.0000 C   0  0
   19.1934    5.7679    0.0000 C   0  0
   18.5477    6.1392    0.0000 C   0  0
   17.9033    5.7656    0.0000 C   0  0
   17.2575    6.1369    0.0000 C   0  0
   16.6130    5.7633    0.0000 C   0  0
   15.9673    6.1346    0.0000 C   0  0
   15.3229    5.7611    0.0000 C   0  0
   14.6771    6.1323    0.0000 C   0  0
   14.0326    5.7587    0.0000 C   0  0
   13.3869    6.1300    0.0000 C   0  0
   12.7425    5.7564    0.0000 C   0  0
   12.0967    6.1277    0.0000 C   0  0
   11.4523    5.7541    0.0000 C   0  0
   10.8065    6.1254    0.0000 C   0  0
   10.1621    5.7518    0.0000 C   0  0
    9.5164    6.1231    0.0000 C   0  0
    8.8719    5.7495    0.0000 C   0  0
    8.2261    6.1208    0.0000 C   0  0
    7.5817    5.7471    0.0000 C   0  0
    6.9360    6.1185    0.0000 C   0  0
    6.2916    5.7448    0.0000 C   0  0  2  0  0  0
    5.6457    6.1161    0.0000 C   0  0
   21.7751    5.0276    0.0000 C   0  0
   19.1948    5.0230    0.0000 C   0  0
   16.6144    5.0184    0.0000 C   0  0
   13.3856    6.8748    0.0000 C   0  0
   10.8052    6.8703    0.0000 C   0  0
    8.2249    6.8657    0.0000 C   0  0
    6.0171    6.7619    0.0000 C   0  0
   24.7254    6.4229    0.0000 C   0  0
    5.2745    5.4704    0.0000 C   0  0
   23.9829    5.1314    0.0000 O   0  0
    5.0000    6.4875    0.0000 O   0  0
   23.7071    6.8933    0.0000 O   0  0
    6.2928    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
  3 43  1  1
 30 44  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070187

> <Synonyms>
LMPR01070187

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070187

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H](O)C(C)(C)O

> <MMDid>
27129

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    5.9858    9.2334    0.0000 C   0  0
    5.6250    8.6084    0.0000 C   0  0
    6.2500    8.2476    0.0000 C   0  0  1  0  0  0
    6.8750    8.6084    0.0000 C   0  0
    7.5000    8.2476    0.0000 C   0  0
    8.1250    8.6084    0.0000 C   0  0
    8.7500    8.2476    0.0000 C   0  0
    9.3750    8.6084    0.0000 C   0  0
   10.0000    8.2476    0.0000 C   0  0
   10.6250    8.6084    0.0000 C   0  0
   11.2500    8.2476    0.0000 C   0  0
   11.8750    8.6084    0.0000 C   0  0
   12.5000    8.2476    0.0000 C   0  0
   13.1250    8.6084    0.0000 C   0  0
   13.7500    8.2476    0.0000 C   0  0
   14.3750    8.6084    0.0000 C   0  0
   15.0000    8.2476    0.0000 C   0  0
   15.6250    8.6084    0.0000 C   0  0
   16.2500    8.2476    0.0000 C   0  0
   16.8750    8.6084    0.0000 C   0  0
   17.5000    8.2476    0.0000 C   0  0
   18.1250    8.6084    0.0000 C   0  0
   18.7500    8.2476    0.0000 C   0  0
   19.3750    8.6084    0.0000 C   0  0
   20.0000    8.2476    0.0000 C   0  0
   20.6250    8.6084    0.0000 C   0  0
   21.2500    8.2476    0.0000 C   0  0
   21.8750    8.6084    0.0000 C   0  0
   22.5000    8.2476    0.0000 C   0  0
   23.1250    8.6084    0.0000 C   0  0  1  0  0  0
   23.1250    9.3301    0.0000 C   0  0
    8.1250    9.3301    0.0000 C   0  0
   10.6250    9.3301    0.0000 C   0  0
   13.1250    9.3301    0.0000 C   0  0
   16.2500    7.5259    0.0000 C   0  0
   18.7500    7.5259    0.0000 C   0  0
   21.2500    7.5259    0.0000 C   0  0
   22.4033    9.3301    0.0000 C   0  0
    5.2641    7.9835    0.0000 C   0  0
   23.8466    9.3301    0.0000 C   0  0
   23.7500    7.5259    0.0000 C   0  0  3  0  0  0
   23.1250    6.4434    0.0000 C   0  0  2  0  0  0
   24.3750    7.1651    0.0000 C   0  0  1  0  0  0
   22.5000    6.0825    0.0000 C   0  0
   23.7500    6.0825    0.0000 C   0  0  2  0  0  0
   24.3750    6.4434    0.0000 C   0  0  2  0  0  0
    6.8750    7.1651    0.0000 C   0  0  3  0  0  0
    7.5000    6.0825    0.0000 C   0  0  2  0  0  0
    7.5000    7.5259    0.0000 C   0  0  1  0  0  0
    7.5000    5.3608    0.0000 C   0  0
    8.1250    6.4434    0.0000 C   0  0  2  0  0  0
    8.1250    7.1651    0.0000 C   0  0  2  0  0  0
    5.0000    8.9693    0.0000 O   0  0
   23.1250   10.0518    0.0000 O   0  0
   23.7500    8.2476    0.0000 O   0  0
   23.1250    7.1651    0.0000 O   0  0
   21.8750    6.4434    0.0000 O   0  0
   25.0000    7.5259    0.0000 O   0  0
   25.0000    6.0825    0.0000 O   0  0
   23.7500    5.3608    0.0000 O   0  0
    6.2500    7.5259    0.0000 O   0  0
    6.8750    6.4434    0.0000 O   0  0
    6.8750    5.0000    0.0000 O   0  0
    8.8467    7.1651    0.0000 O   0  0
    8.7500    6.0825    0.0000 O   0  0
    7.7716    7.9964    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 53  1  0
 31 54  1  0
 55 41  1  0
 41 56  1  4
 42 56  1  1
 41 43  1  0
 42 44  1  0
 44 57  1  0
 43 58  1  6
 42 45  1  0
 45 46  1  0
 46 59  1  1
 43 46  1  0
 45 60  1  6
 30 55  1  1
 61 47  1  0
 47 62  1  4
 48 62  1  1
 47 49  1  0
 48 50  1  0
 50 63  1  0
 48 51  1  0
 51 52  1  0
 52 64  1  1
 49 52  1  0
 51 65  1  6
  3 61  1  1
 49 66  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070188

> <Synonyms>
LMPR01070188

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070188

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O

> <MMDid>
27130

> <Molecular_Formula>
C52H76O14

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.52351

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    5.0000    5.8258    0.0000 C   0  0
    5.7139    6.2388    0.0000 C   0  0
    6.4279    5.8258    0.0000 C   0  0
    7.1419    6.2388    0.0000 C   0  0
    7.8558    5.8258    0.0000 C   0  0
    8.5698    6.2388    0.0000 C   0  0
    9.2837    5.8258    0.0000 C   0  0
    9.9977    6.2388    0.0000 C   0  0
   10.7117    5.8258    0.0000 C   0  0
   11.4256    6.2388    0.0000 C   0  0
   12.1397    5.8258    0.0000 C   0  0
   12.8536    6.2388    0.0000 C   0  0
   13.5675    5.8258    0.0000 C   0  0
   14.2815    6.2388    0.0000 C   0  0
   14.9955    5.8258    0.0000 C   0  0
   15.7094    6.2388    0.0000 C   0  0
   16.4234    5.8258    0.0000 C   0  0
   17.1373    6.2388    0.0000 C   0  0
   17.8513    5.8258    0.0000 C   0  0
   18.5653    6.2388    0.0000 C   0  0
   19.2792    5.8258    0.0000 C   0  0
   19.9932    6.2388    0.0000 C   0  0
   20.7072    5.8258    0.0000 C   0  0
   21.4211    6.2388    0.0000 C   0  0
   22.1351    5.8258    0.0000 C   0  0
   22.8491    6.2388    0.0000 C   0  0
   23.5630    5.8258    0.0000 C   0  0
   24.2770    6.2388    0.0000 C   0  0
    8.5698    7.0645    0.0000 C   0  0
   11.4256    7.0645    0.0000 C   0  0
   14.2815    7.0645    0.0000 C   0  0
   17.8513    5.0000    0.0000 C   0  0
   20.7072    5.0000    0.0000 C   0  0
   23.5630    5.0000    0.0000 C   0  0
    5.7139    7.0645    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 10 30  1  0
 14 31  1  0
 19 32  1  0
 23 33  1  0
 27 34  1  0
  2 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070189

> <Synonyms>
LMPR01070189

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070189

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C)\C)\C)C

> <MMDid>
27131

> <Molecular_Formula>
C35H46

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.35995

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    7.1305    7.0498    0.0000 C   0  0
    7.8473    7.4643    0.0000 C   0  0
    8.5641    7.0498    0.0000 C   0  0
    9.2810    7.4643    0.0000 C   0  0
    9.9979    7.0498    0.0000 C   0  0
   10.7147    7.4643    0.0000 C   0  0
   11.4315    7.0498    0.0000 C   0  0
   12.1484    7.4643    0.0000 C   0  0
   12.8653    7.0498    0.0000 C   0  0
   13.5821    7.4643    0.0000 C   0  0
   14.2989    7.0498    0.0000 C   0  0
   15.0159    7.4643    0.0000 C   0  0
   15.7327    7.0498    0.0000 C   0  0
   16.4495    7.4643    0.0000 C   0  0
   17.1664    7.0498    0.0000 C   0  0
   17.8833    7.4643    0.0000 C   0  0
   18.6001    7.0498    0.0000 C   0  0
   19.3169    7.4643    0.0000 C   0  0
   20.0338    7.0498    0.0000 C   0  0
   20.7507    7.4643    0.0000 C   0  0
    9.2810    8.2935    0.0000 C   0  0
   12.1484    8.2935    0.0000 C   0  0
   15.7327    6.2207    0.0000 C   0  0
   18.6001    6.2207    0.0000 C   0  0
    6.4194    7.4586    0.0000 C   0  0
    5.7082    7.0498    0.0000 C   0  0
    6.4194    5.8176    0.0000 C   0  0
    7.1305    6.2293    0.0000 C   0  0
   21.4618    7.0555    0.0000 C   0  0
   22.1671    7.4643    0.0000 C   0  0
    7.8387    5.8205    0.0000 C   0  0
    5.7111    7.8674    0.0000 C   0  0
    7.1276    7.8674    0.0000 C   0  0
   21.4618    6.2379    0.0000 C   0  0
   22.8753    7.0555    0.0000 C   0  0
   23.5835    7.4643    0.0000 C   0  0
   24.2918    7.0555    0.0000 C   0  0
   24.2918    6.2379    0.0000 O   0  0
   25.0000    7.4643    0.0000 C   0  0
   25.0000    6.6467    0.0000 C   0  0
   23.5835    8.2820    0.0000 O   0  0
    5.0000    5.8205    0.0000 O   0  0
    5.7082    6.2322    0.0000 C   0  0
    6.4194    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 27 28  1  0
 28  1  2  0
 29 20  2  0
 29 30  1  0
 28 31  1  0
 25 32  1  0
 25 33  1  0
 29 34  1  0
 30 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  1  0
 26 43  1  0
 43 27  1  0
 43 42  1  0
 27 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070190

> <Synonyms>
LMPR01070190

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070190

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)C(C)(C)O

> <MMDid>
27132

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
    6.4243    7.0528    0.0000 C   0  0
    7.1422    7.4680    0.0000 C   0  0
    7.8601    7.0528    0.0000 C   0  0
    8.5780    7.4680    0.0000 C   0  0
    9.2960    7.0528    0.0000 C   0  0
   10.0138    7.4680    0.0000 C   0  0
   10.7317    7.0528    0.0000 C   0  0
   11.4497    7.4680    0.0000 C   0  0
   12.1676    7.0528    0.0000 C   0  0
   12.8855    7.4680    0.0000 C   0  0
   13.6033    7.0528    0.0000 C   0  0
   14.3213    7.4680    0.0000 C   0  0
   15.0392    7.0528    0.0000 C   0  0
   15.7571    7.4680    0.0000 C   0  0
   16.4750    7.0528    0.0000 C   0  0
   17.1929    7.4680    0.0000 C   0  0
   17.9108    7.0528    0.0000 C   0  0
   18.6287    7.4680    0.0000 C   0  0
   19.3467    7.0528    0.0000 C   0  0
   20.0645    7.4680    0.0000 C   0  0
    8.5780    8.2983    0.0000 C   0  0
   11.4497    8.2983    0.0000 C   0  0
   15.0392    6.2225    0.0000 C   0  0
   17.9108    6.2225    0.0000 C   0  0
    5.7121    7.4622    0.0000 C   0  0
    5.0000    7.0528    0.0000 C   0  0
    5.0000    6.2311    0.0000 C   0  0
    5.7121    5.8188    0.0000 C   0  0
    6.4243    6.2311    0.0000 C   0  0
   20.7767    7.0586    0.0000 C   0  0
   21.4830    7.4680    0.0000 C   0  0
    7.1336    5.8217    0.0000 C   0  0
    5.0029    7.8716    0.0000 C   0  0
    6.4215    7.8716    0.0000 C   0  0
   20.7767    6.2397    0.0000 C   0  0
   22.1923    7.0586    0.0000 C   0  0
   22.9015    7.4680    0.0000 C   0  0  1  0  0  0
   23.6109    7.0586    0.0000 C   0  0
   23.6109    6.2397    0.0000 O   0  0
   24.3201    7.4680    0.0000 C   0  0
   24.3201    6.6491    0.0000 C   0  0
   22.9015    8.2868    0.0000 O   0  0
    5.7121    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  1  6
 28 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070191

> <Synonyms>
LMPR01070191

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070191

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O

> <MMDid>
27133

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 69 70  0  0  0  0            999 V2000
    6.3427    8.3431    0.0000 C   0  0
    7.0193    8.7346    0.0000 C   0  0
    7.6962    8.3431    0.0000 C   0  0
    8.3729    8.7346    0.0000 C   0  0
    9.0497    8.3431    0.0000 C   0  0
    9.7266    8.7346    0.0000 C   0  0
   10.4033    8.3431    0.0000 C   0  0
   11.0801    8.7346    0.0000 C   0  0
   11.7567    8.3431    0.0000 C   0  0
   12.4336    8.7346    0.0000 C   0  0
   13.1104    8.3431    0.0000 C   0  0
   13.7871    8.7346    0.0000 C   0  0
   14.4639    8.3431    0.0000 C   0  0
   15.1407    8.7346    0.0000 C   0  0
   15.8201    8.3431    0.0000 C   0  0
   16.4969    8.7346    0.0000 C   0  0
   17.1737    8.3431    0.0000 C   0  0
   17.8505    8.7346    0.0000 C   0  0
   18.5273    8.3431    0.0000 C   0  0
   19.2040    8.7346    0.0000 C   0  0
    8.3729    9.5174    0.0000 C   0  0
   11.0801    9.5174    0.0000 C   0  0
   14.4639    7.5604    0.0000 C   0  0
   17.1737    7.5604    0.0000 C   0  0
    5.6713    8.7292    0.0000 C   0  0
    5.0000    8.3431    0.0000 C   0  0
    5.0000    7.5686    0.0000 C   0  0
    5.6713    7.1799    0.0000 C   0  0
    6.3427    7.5686    0.0000 C   0  0
   19.8755    8.3486    0.0000 C   0  0
   20.5413    8.7346    0.0000 C   0  0
    7.0113    7.1826    0.0000 C   0  0
    5.0027    9.1151    0.0000 C   0  0
    6.3399    9.1151    0.0000 C   0  0
   19.8755    7.5767    0.0000 C   0  0
   21.2100    8.3486    0.0000 C   0  0
   21.8785    8.7346    0.0000 C   0  0  1  0  0  0
   22.5471    8.3486    0.0000 C   0  0
   23.2157    8.7346    0.0000 C   0  0
   23.2157    7.9627    0.0000 C   0  0
   19.7341    6.4188    0.0000 C   0  0
   22.5471    6.8702    0.0000 O   0  0
    5.6713    6.4080    0.0000 O   0  0
   21.8785    9.5065    0.0000 O   0  0
    9.1884    6.2695    0.0000 C   0  0
    9.8568    6.6554    0.0000 C   0  0
   10.5253    6.2695    0.0000 C   0  0
   11.1938    6.6554    0.0000 C   0  0
   11.8623    6.2695    0.0000 C   0  0
   12.5308    6.6554    0.0000 C   0  0
   13.1993    6.2695    0.0000 C   0  0
   13.8678    6.6554    0.0000 C   0  0
   14.5362    6.2695    0.0000 C   0  0
   15.2047    6.6554    0.0000 C   0  0
   15.8733    6.2695    0.0000 C   0  0
   16.5418    6.6554    0.0000 C   0  0
   17.2102    6.2695    0.0000 C   0  0
   17.8787    6.6554    0.0000 C   0  0
   18.5472    6.2695    0.0000 O   0  0
    9.8568    7.4273    0.0000 C   0  0
   19.9410    6.0116    0.0000 C   0  0
   20.4166    5.1879    0.0000 C   0  0
   21.3368    5.4289    0.0000 C   0  0
   22.2514    5.1674    0.0000 C   0  0
   21.7759    5.9913    0.0000 O   0  0
   20.8556    5.7503    0.0000 C   0  0
   20.9079    5.0000    0.0000 O   0  0
   19.7031    5.1879    0.0000 O   0  0
   19.2810    5.6306    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 28 43  2  0
 37 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 46 60  1  0
 59 41  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 63 67  1  0
 62 68  1  0
 61 69  1  0
 42 64  1  0
 41 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070192

> <Synonyms>
LMPR01070192

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070192

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCOCC1OC(OC(C)(C)[C@@H](O)\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)CCC2(C)C)\C)\C)\C)C(O)C(O)C1O

> <MMDid>
27134

> <Molecular_Formula>
C61H94O8

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.69487

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    7.1458    6.2411    0.0000 C   0  0  2  0  0  0
    7.8679    6.6587    0.0000 C   0  0
    8.5899    6.2411    0.0000 C   0  0
    9.3119    6.6587    0.0000 C   0  0
   10.0340    6.2411    0.0000 C   0  0
   10.7560    6.6587    0.0000 C   0  0
   11.4781    6.2411    0.0000 C   0  0
   12.2001    6.6587    0.0000 C   0  0
   12.9221    6.2411    0.0000 C   0  0
   13.6442    6.6587    0.0000 C   0  0
   14.3662    6.2411    0.0000 C   0  0
   15.0882    6.6587    0.0000 C   0  0
   15.8103    6.2411    0.0000 C   0  0
   16.5323    6.6587    0.0000 C   0  0
   17.2543    6.2411    0.0000 C   0  0
   17.9764    6.6587    0.0000 C   0  0
   18.6984    6.2411    0.0000 C   0  0
   19.4204    6.6587    0.0000 C   0  0
   20.1425    6.2411    0.0000 C   0  0
   20.8645    6.6587    0.0000 C   0  0  1  0  0  0
    9.3119    7.4937    0.0000 C   0  0
   12.2001    7.4937    0.0000 C   0  0
   15.8103    5.4059    0.0000 C   0  0
   18.6984    5.4059    0.0000 C   0  0
    6.4296    6.6528    0.0000 C   0  0  1  0  0  0
    5.7134    6.2411    0.0000 C   0  0
    5.7134    5.4146    0.0000 C   0  0  1  0  0  0
    6.4296    5.0000    0.0000 C   0  0
    7.1458    5.4146    0.0000 C   0  0  1  0  0  0
   21.5807    6.2469    0.0000 C   0  0  1  0  0  0
   22.2912    6.6587    0.0000 C   0  0
   22.2912    7.4793    0.0000 C   0  0  1  0  0  0
   21.5807    7.8882    0.0000 C   0  0
   20.8645    7.4793    0.0000 C   0  0
    5.7163    7.0646    0.0000 C   0  0
   22.2941    5.8351    0.0000 C   0  0
    7.1429    7.0646    0.0000 C   0  0
   20.8674    5.8351    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   23.0045    7.8910    0.0000 O   0  0
    7.7287    5.6583    0.0000 O   0  0
    7.8591    5.0029    0.0000 C   0  0
   20.1512    7.8910    0.0000 C   0  0
   20.1512    7.0704    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  1  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 25 35  1  1
 30 36  1  1
 25 37  1  6
 30 38  1  6
 27 39  1  1
 32 40  1  1
  1  2  1  1
  1 41  1  6
 29 41  1  6
 29 42  1  1
 34 43  1  1
 20 19  1  6
 20 44  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070193

> <Synonyms>
LMPR01070193

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070193

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C\[C@]3(O)C(=C[C@@H](O)CC3(C)C)C

> <MMDid>
27135

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    7.1343    6.2344    0.0000 C   0  0
    7.8525    6.6498    0.0000 C   0  0
    8.5707    6.2344    0.0000 C   0  0
    9.2889    6.6498    0.0000 C   0  0
   10.0071    6.2344    0.0000 C   0  0
   10.7252    6.6498    0.0000 C   0  0
   11.4434    6.2344    0.0000 C   0  0
   12.1616    6.6498    0.0000 C   0  0
   12.8798    6.2344    0.0000 C   0  0
   13.5980    6.6498    0.0000 C   0  0
   14.3162    6.2344    0.0000 C   0  0
   15.0343    6.6498    0.0000 C   0  0
   15.7525    6.2344    0.0000 C   0  0
   16.4708    6.6498    0.0000 C   0  0
   17.1889    6.2344    0.0000 C   0  0
   17.9071    6.6498    0.0000 C   0  0
   18.6253    6.2344    0.0000 C   0  0
   19.3434    6.6498    0.0000 C   0  0
   20.0617    6.2344    0.0000 C   0  0
   20.7799    6.6498    0.0000 C   0  0  1  0  0  0
    9.2889    7.4804    0.0000 C   0  0
   12.1616    7.4804    0.0000 C   0  0
   15.7525    5.4038    0.0000 C   0  0
   18.6253    5.4038    0.0000 C   0  0
    6.4219    6.6440    0.0000 C   0  0  1  0  0  0
    5.7095    6.2344    0.0000 C   0  0
    5.7095    5.4124    0.0000 C   0  0  1  0  0  0
    6.4219    5.0000    0.0000 C   0  0
    7.1343    5.4124    0.0000 C   0  0
   21.4923    6.2402    0.0000 C   0  0  1  0  0  0
   22.1989    6.6498    0.0000 C   0  0
   22.1989    7.4660    0.0000 C   0  0  1  0  0  0
   21.4923    7.8727    0.0000 C   0  0
   20.7799    7.4660    0.0000 C   0  0
    5.7124    7.0536    0.0000 C   0  0
   22.2018    5.8306    0.0000 C   0  0
    7.1315    7.0536    0.0000 C   0  0
   20.7827    5.8306    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   22.9085    7.8756    0.0000 O   0  0
    7.8439    5.0029    0.0000 C   0  0
   20.0703    7.8756    0.0000 C   0  0
   20.0703    7.0593    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 25 35  1  1
 30 36  1  1
 25 37  1  6
 30 38  1  6
 27 39  1  1
 32 40  1  1
  1  2  1  1
 29 41  1  1
 34 42  1  1
 20 19  1  6
 20 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070194

> <Synonyms>
LMPR01070194

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070194

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]1(O)C(=C[C@@H](O)CC1(C)C)C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27136

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    7.1287    6.2311    0.0000 C   0  0
    7.8450    6.6454    0.0000 C   0  0
    8.6188    7.1516    0.0000 C   0  0
    9.3350    7.5659    0.0000 C   0  0
   10.0513    7.1516    0.0000 C   0  0
   10.7675    7.5659    0.0000 C   0  0
   11.4838    7.1516    0.0000 C   0  0
   12.2001    7.5659    0.0000 C   0  0
   12.9163    7.1516    0.0000 C   0  0
   13.6326    7.5659    0.0000 C   0  0
   14.3488    7.1516    0.0000 C   0  0
   15.0651    7.5659    0.0000 C   0  0
   15.7813    7.1516    0.0000 C   0  0
   16.4976    7.5659    0.0000 C   0  0
   17.2138    7.1516    0.0000 C   0  0
   17.9301    7.5659    0.0000 C   0  0
   18.6464    7.1516    0.0000 C   0  0
   19.3626    7.5659    0.0000 C   0  0
   20.0789    7.1516    0.0000 C   0  0
   20.7952    7.5659    0.0000 C   0  0  1  0  0  0
    9.3350    8.3943    0.0000 C   0  0
   12.2001    8.3943    0.0000 C   0  0
   15.7813    6.3232    0.0000 C   0  0
   18.6464    6.3232    0.0000 C   0  0
    6.4182    6.6396    0.0000 C   0  0  1  0  0  0
    5.7077    6.2311    0.0000 C   0  0
    5.7077    5.4113    0.0000 C   0  0  1  0  0  0
    6.4182    5.0000    0.0000 C   0  0
    7.1287    5.4113    0.0000 C   0  0
   21.5057    7.1574    0.0000 C   0  0  1  0  0  0
   22.2104    7.5659    0.0000 C   0  0
   22.2104    8.3799    0.0000 C   0  0  1  0  0  0
   21.5057    8.7855    0.0000 C   0  0
   20.7952    8.3799    0.0000 C   0  0
   20.0875    8.7884    0.0000 C   0  0
    7.8363    5.0029    0.0000 C   0  0
    5.7105    7.0481    0.0000 C   0  0
   22.2133    6.7489    0.0000 C   0  0
    7.1258    7.0481    0.0000 C   0  0
   20.7980    6.7489    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   22.9181    8.7884    0.0000 O   0  0
   20.0875    7.9743    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  1
 30 38  1  1
 25 39  1  6
 30 40  1  6
 27 41  1  1
 32 42  1  1
  2  3  3  0
 20 19  1  6
 20 43  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070195

> <Synonyms>
LMPR01070195

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070195

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@]2(O)C(=C[C@@H](O)CC2(C)C)C

> <MMDid>
27137

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    7.1445    6.2382    0.0000 C   0  0  2  0  0  0
    7.8594    6.6500    0.0000 C   0  0
    8.5735    6.2368    0.0000 C   0  0
    9.2883    6.6487    0.0000 C   0  0
   10.0025    6.2356    0.0000 C   0  0
   10.7172    6.6474    0.0000 C   0  0
   11.4314    6.2344    0.0000 C   0  0
   12.1462    6.6462    0.0000 C   0  0
   12.8603    6.2331    0.0000 C   0  0
   13.5751    6.6450    0.0000 C   0  0
   14.2892    6.2318    0.0000 C   0  0
   15.0041    6.6436    0.0000 C   0  0
   15.7182    6.2305    0.0000 C   0  0
   16.4330    6.6424    0.0000 C   0  0
   17.1471    6.2292    0.0000 C   0  0
   17.8620    6.6412    0.0000 C   0  0
   18.5760    6.2280    0.0000 C   0  0
   19.2909    6.6399    0.0000 C   0  0
   20.0050    6.2267    0.0000 C   0  0
   20.7199    6.6385    0.0000 C   0  0  2  0  0  0
    9.2890    7.4738    0.0000 C   0  0
   12.1470    7.4712    0.0000 C   0  0
   15.7175    5.4056    0.0000 C   0  0
   18.5754    5.4029    0.0000 C   0  0
    6.4305    6.6513    0.0000 C   0  0
    5.7156    6.2394    0.0000 C   0  0
    5.7149    5.4145    0.0000 C   0  0
    6.4290    5.0012    0.0000 C   0  0
    7.1438    5.4132    0.0000 C   0  0
   21.4340    6.2255    0.0000 C   0  0
   22.1488    6.6373    0.0000 C   0  0
   22.1495    7.4623    0.0000 C   0  0  2  0  0  0
   21.4354    7.8755    0.0000 C   0  0
   20.7205    7.4636    0.0000 C   0  0
   20.0065    7.8767    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    6.8435    7.3654    0.0000 C   0  0
   21.0208    5.5113    0.0000 C   0  0
    6.0185    7.3661    0.0000 C   0  0
   21.8458    5.5106    0.0000 C   0  0
   22.8644    7.8741    0.0000 O   0  0
    5.0000    5.0026    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 27 42  2  0
 32 41  1  6
 20 19  1  1
  1  2  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070196

> <Synonyms>
LMPR01070196

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070196

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27138

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    7.1422    6.2397    0.0000 C   0  0  2  0  0  0
    7.8562    6.6529    0.0000 C   0  0
    8.5712    6.2410    0.0000 C   0  0
    9.2852    6.6543    0.0000 C   0  0
   10.0000    6.2425    0.0000 C   0  0
   10.7141    6.6558    0.0000 C   0  0
   11.4290    6.2440    0.0000 C   0  0
   12.1431    6.6573    0.0000 C   0  0
   12.8579    6.2455    0.0000 C   0  0
   13.5719    6.6587    0.0000 C   0  0
   14.2869    6.2469    0.0000 C   0  0
   15.0009    6.6601    0.0000 C   0  0
   15.7158    6.2483    0.0000 C   0  0
   16.4298    6.6615    0.0000 C   0  0
   17.1448    6.2498    0.0000 C   0  0
   17.8588    6.6630    0.0000 C   0  0
   18.5736    6.2513    0.0000 C   0  0
   19.2877    6.6644    0.0000 C   0  0
   20.0026    6.2527    0.0000 C   0  0
   20.7167    6.6658    0.0000 C   0  0  2  0  0  0
    9.2844    7.4794    0.0000 C   0  0
   12.1422    7.4822    0.0000 C   0  0
   15.7166    5.4233    0.0000 C   0  0
   18.5746    5.4262    0.0000 C   0  0
    6.4273    6.6515    0.0000 C   0  0
    5.7133    6.2382    0.0000 C   0  0
    5.7141    5.4132    0.0000 C   0  0
    6.4290    5.0014    0.0000 C   0  0
    7.1430    5.4146    0.0000 C   0  0
   21.4315    6.2541    0.0000 C   0  0
   22.1455    6.6673    0.0000 C   0  0
   22.1447    7.4923    0.0000 C   0  0
   21.4299    7.9041    0.0000 C   0  0
   20.7158    7.4909    0.0000 C   0  0
   20.0009    7.9027    0.0000 C   0  0
    7.8579    5.0029    0.0000 C   0  0
    6.8391    7.3663    0.0000 C   0  0
   21.0198    5.5392    0.0000 C   0  0
    6.0141    7.3655    0.0000 C   0  0
   21.8448    5.5400    0.0000 C   0  0
   22.8588    7.9056    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 32 41  2  0
 27 42  2  0
  1  2  1  1
 20 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070197

> <Synonyms>
LMPR01070197

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070197

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CC(=O)CC2(C)C)C

> <MMDid>
27139

> <Molecular_Formula>
C40H52O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.39673

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    7.1382    6.2464    0.0000 C   0  0
    7.8509    6.6619    0.0000 C   0  0
    8.5672    6.2523    0.0000 C   0  0
    9.2799    6.6678    0.0000 C   0  0
    9.9961    6.2584    0.0000 C   0  0
   10.7088    6.6738    0.0000 C   0  0
   11.4250    6.2643    0.0000 C   0  0
   12.1378    6.6798    0.0000 C   0  0
   12.8539    6.2703    0.0000 C   0  0
   13.5667    6.6858    0.0000 C   0  0
   14.2829    6.2763    0.0000 C   0  0
   14.9956    6.6917    0.0000 C   0  0
   15.7118    6.2822    0.0000 C   0  0
   16.4246    6.6978    0.0000 C   0  0
   17.1407    6.2882    0.0000 C   0  0
   17.8535    6.7037    0.0000 C   0  0
   18.5696    6.2943    0.0000 C   0  0
   19.2823    6.7097    0.0000 C   0  0
   19.9986    6.3002    0.0000 C   0  0
   20.7113    6.7157    0.0000 C   0  0  2  0  0  0
    9.2765    7.4929    0.0000 C   0  0
   12.1343    7.5048    0.0000 C   0  0
   15.7152    5.4573    0.0000 C   0  0
   18.5731    5.4692    0.0000 C   0  0
    6.4220    6.6559    0.0000 C   0  0
    5.7093    6.2404    0.0000 C   0  0
    5.7128    5.4155    0.0000 C   0  0  1  0  0  0
    6.4290    5.0059    0.0000 C   0  0
    7.1417    5.4214    0.0000 C   0  0
   21.4275    6.3061    0.0000 C   0  0
   22.1402    6.7216    0.0000 C   0  0
   22.1368    7.5466    0.0000 C   0  0
   21.4206    7.9561    0.0000 C   0  0
   20.7079    7.5407    0.0000 C   0  0
   19.9917    7.9502    0.0000 C   0  0
    7.8579    5.0119    0.0000 C   0  0
    6.8316    7.3721    0.0000 C   0  0
   21.0180    5.5900    0.0000 C   0  0
    6.0066    7.3686    0.0000 C   0  0
   21.8430    5.5934    0.0000 C   0  0
   22.8496    7.9621    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 32 41  2  0
  1  2  1  0
 27 42  1  1
 20 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070198

> <Synonyms>
LMPR01070198

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070198

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=CC(=O)CC2(C)C)C

> <MMDid>
27140

> <Molecular_Formula>
C40H54O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.41238

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    6.4301    6.2385    0.0000 C   0  0  2  0  0  0
    7.1451    6.6501    0.0000 C   0  0
    7.8590    6.2365    0.0000 C   0  0
    8.5741    6.6480    0.0000 C   0  0
    9.2879    6.2345    0.0000 C   0  0
   10.0030    6.6460    0.0000 C   0  0
   10.7168    6.2326    0.0000 C   0  0
   11.4319    6.6441    0.0000 C   0  0
   12.1458    6.2307    0.0000 C   0  0
   12.8608    6.6422    0.0000 C   0  0
   13.5747    6.2286    0.0000 C   0  0
   14.2898    6.6401    0.0000 C   0  0
   15.0037    6.2267    0.0000 C   0  0
   15.7187    6.6382    0.0000 C   0  0
   16.4326    6.2247    0.0000 C   0  0
   17.1476    6.6362    0.0000 C   0  0
   17.8616    6.2227    0.0000 C   0  0
   18.5766    6.6342    0.0000 C   0  0
   19.2905    6.2208    0.0000 C   0  0
   20.0056    6.6323    0.0000 C   0  0
    8.5751    7.4731    0.0000 C   0  0
   11.4330    7.4691    0.0000 C   0  0
   15.0025    5.4017    0.0000 C   0  0
   17.8604    5.3977    0.0000 C   0  0
    5.7162    6.6520    0.0000 C   0  0
    5.0011    6.2405    0.0000 C   0  0
    5.0000    5.4155    0.0000 C   0  0
    5.7139    5.0020    0.0000 C   0  0
    6.4289    5.4135    0.0000 C   0  0
   20.7194    6.2188    0.0000 C   0  0
   21.4345    6.6303    0.0000 C   0  0
    7.1429    5.0000    0.0000 C   0  0
    6.1296    7.3658    0.0000 C   0  0
    5.3047    7.3670    0.0000 C   0  0
   20.7183    5.3938    0.0000 C   0  0
   22.1483    6.2168    0.0000 C   0  0
   22.8634    6.6283    0.0000 C   0  0
   23.5773    6.2149    0.0000 C   0  0
   23.5762    5.3898    0.0000 C   0  0
   24.2923    6.6264    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
  1  2  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070199

> <Synonyms>
LMPR01070199

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070199

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=CCCC1(C)C)C)\C)\C)\C)C

> <MMDid>
27141

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    6.5014    7.4600    0.0000 C   0  0  2  0  0  0
    7.2204    8.6958    0.0000 C   0  0
    7.9393    9.1115    0.0000 C   0  0
    8.6582    8.6958    0.0000 C   0  0
    9.3772    9.1115    0.0000 C   0  0
   10.0961    8.6958    0.0000 C   0  0
   10.8151    9.1115    0.0000 C   0  0
   11.5339    8.6958    0.0000 C   0  0
   12.2529    9.1115    0.0000 C   0  0
   12.9719    8.6958    0.0000 C   0  0
   13.6908    9.1115    0.0000 C   0  0
   14.4097    8.6958    0.0000 C   0  0
   15.1287    9.1115    0.0000 C   0  0
   15.8505    8.6958    0.0000 C   0  0
   16.5695    9.1115    0.0000 C   0  0
   17.2884    8.6958    0.0000 C   0  0
   18.0073    9.1115    0.0000 C   0  0
   18.7263    8.6958    0.0000 C   0  0
   19.4452    9.1115    0.0000 C   0  0  2  0  0  0
    7.9393    9.9430    0.0000 C   0  0
   10.8151    9.9430    0.0000 C   0  0
   14.4097    7.8642    0.0000 C   0  0
   17.2884    7.8642    0.0000 C   0  0
   20.1584    8.7015    0.0000 C   0  0  1  0  0  0
   20.8658    9.1115    0.0000 C   0  0
   20.8658    9.9287    0.0000 C   0  0  2  0  0  0
   20.1584   10.3358    0.0000 C   0  0
   19.4452    9.9287    0.0000 C   0  0
   18.7349   10.3386    0.0000 C   0  0
   20.8687    8.2915    0.0000 C   0  0
   19.4481    8.2915    0.0000 C   0  0
   21.5760   10.3386    0.0000 O   0  0
    7.2204    7.8757    0.0000 C   0  0
    6.5100    9.1057    0.0000 O   0  0
    7.2116    7.0499    0.0000 C   0  0
    5.7940    7.0499    0.0000 C   0  0  1  0  0  0
    5.7940    6.2300    0.0000 C   0  0
    7.2116    6.2300    0.0000 C   0  0
    6.5014    5.8200    0.0000 C   0  0  1  0  0  0
    6.5014    5.0000    0.0000 O   0  0
    7.9220    7.4600    0.0000 C   0  0
    5.0837    6.6399    0.0000 C   0  0
    5.7940    7.8700    0.0000 O   0  0
    5.0000    7.2607    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 20  1  0
  7 21  1  0
 12 22  1  0
 16 23  1  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 19 28  1  0
 28 29  1  0
 24 30  1  1
 24 31  1  6
 19 18  1  1
 26 32  1  6
  2 33  1  0
 34  2  2  0
  1 35  1  0
  1 36  1  0
 36 37  1  0
 35 38  1  0
 37 39  1  0
 38 39  1  0
 35 41  2  0
 36 42  1  1
 36 44  1  6
  1 43  1  1
  1 33  1  6
 39 40  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070200

> <Synonyms>
LMPR01070200

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070200

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]1(O)C(=C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27142

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    7.1360    6.2354    0.0000 C   0  0  2  0  0  0
    7.8547    7.4708    0.0000 C   0  0
    8.5734    7.8865    0.0000 C   0  0
    9.2921    7.4708    0.0000 C   0  0
   10.0108    7.8865    0.0000 C   0  0
   10.7296    7.4708    0.0000 C   0  0
   11.4483    7.8865    0.0000 C   0  0
   12.1670    7.4708    0.0000 C   0  0
   12.8857    7.8865    0.0000 C   0  0
   13.6044    7.4708    0.0000 C   0  0
   14.3231    7.8865    0.0000 C   0  0
   15.0419    7.4708    0.0000 C   0  0
   15.7606    7.8865    0.0000 C   0  0
   16.4793    7.4708    0.0000 C   0  0
   17.1981    7.8865    0.0000 C   0  0
   17.9167    7.4708    0.0000 C   0  0
   18.6354    7.8865    0.0000 C   0  0
   19.3542    7.4708    0.0000 C   0  0
   20.0729    7.8865    0.0000 C   0  0  2  0  0  0
    8.5734    8.7178    0.0000 C   0  0
   11.4483    8.7178    0.0000 C   0  0
   15.0419    6.6395    0.0000 C   0  0
   17.9167    6.6395    0.0000 C   0  0
    6.4230    6.6453    0.0000 C   0  0  1  0  0  0
    5.7101    6.2354    0.0000 C   0  0
    5.7101    5.4128    0.0000 C   0  0  1  0  0  0
    6.4230    5.0000    0.0000 C   0  0
    7.1360    5.4128    0.0000 C   0  0  1  0  0  0
   20.7858    7.4765    0.0000 C   0  0  1  0  0  0
   21.4930    7.8865    0.0000 C   0  0
   21.4930    8.7033    0.0000 C   0  0  2  0  0  0
   20.7858    9.1103    0.0000 C   0  0
   20.0729    8.7033    0.0000 C   0  0
   19.3629    9.1132    0.0000 C   0  0
    5.7130    7.0552    0.0000 C   0  0
   21.4959    7.0667    0.0000 C   0  0
    7.1331    7.0552    0.0000 C   0  0
   20.0758    7.0667    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   22.2031    9.1132    0.0000 O   0  0
    7.8547    6.6511    0.0000 C   0  0
    7.1446    7.8807    0.0000 O   0  0
    7.8431    5.8255    0.0000 O   0  0
    7.8431    5.0029    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 20  1  0
  7 21  1  0
 12 22  1  0
 16 23  1  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  1  0
 29 19  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 33  1  0
 33 34  1  0
 24 35  1  1
 29 36  1  1
 24 37  1  6
 29 38  1  6
 19 18  1  1
 26 39  1  1
 31 40  1  6
  2 41  1  0
 42  2  2  0
  1 41  1  1
  1 43  1  6
 28 43  1  6
 28 44  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070201

> <Synonyms>
LMPR01070201

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070201

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(/C)\C=C\[C@H]3C(=C[C@H](O)CC3(C)C)C

> <MMDid>
27143

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    7.1440    6.2620    0.0000 C   0  0
    7.8587    6.6726    0.0000 C   0  0
    8.5717    6.2589    0.0000 C   0  0
    9.2864    6.6696    0.0000 C   0  0
    9.9993    6.2560    0.0000 C   0  0
   10.7140    6.6666    0.0000 C   0  0
   11.4269    6.2530    0.0000 C   0  0
   12.1416    6.6636    0.0000 C   0  0
   12.8545    6.2500    0.0000 C   0  0
   13.5692    6.6606    0.0000 C   0  0
   14.2822    6.2469    0.0000 C   0  0
   14.9969    6.6576    0.0000 C   0  0
   15.7098    6.2439    0.0000 C   0  0
   16.4245    6.6545    0.0000 C   0  0
   17.1375    6.2409    0.0000 C   0  0
   17.8521    6.6515    0.0000 C   0  0
   18.5650    6.2379    0.0000 C   0  0
   19.2797    6.6486    0.0000 C   0  0
   19.9545    6.1196    0.0000 C   0  0
   20.6692    6.5302    0.0000 C   0  0  2  0  0  0
    9.2881    7.4939    0.0000 C   0  0
   12.1434    7.4878    0.0000 C   0  0
   15.7081    5.4197    0.0000 C   0  0
   18.5633    5.4136    0.0000 C   0  0
    6.4311    6.6756    0.0000 C   0  0
    5.7164    6.2650    0.0000 C   0  0
    5.7147    5.4408    0.0000 C   0  0  1  0  0  0
    6.4277    5.0271    0.0000 C   0  0
    7.1423    5.4378    0.0000 C   0  0
   21.3821    6.1166    0.0000 C   0  0
   22.0968    6.5272    0.0000 C   0  0
   22.0985    7.3514    0.0000 C   0  0  2  0  0  0
   21.3856    7.7650    0.0000 C   0  0
   20.6709    7.3544    0.0000 C   0  0
   19.9579    7.7681    0.0000 C   0  0
    7.8553    5.0241    0.0000 C   0  0
    6.8447    7.3886    0.0000 C   0  0
   20.9685    5.4036    0.0000 C   0  0
    6.0205    7.3903    0.0000 C   0  0
   21.7927    5.4019    0.0000 C   0  0
    5.0000    5.0302    0.0000 O   0  0
   22.8132    7.7620    0.0000 O   0  0
   19.2763    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 29 36  1  0
 25 37  1  0
 30 38  1  0
 25 39  1  0
 30 40  1  0
 20 19  1  1
 27 41  1  1
 32 42  1  6
 24 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070202

> <Synonyms>
LMPR01070202

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070202

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(\CC[C@H]2C(=C[C@H](O)CC2(C)C)C)/C=O

> <MMDid>
27144

> <Molecular_Formula>
C40H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.422945

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    7.1129    6.2278    0.0000 C   0  0  2  0  0  0
    7.8240    6.6390    0.0000 C   0  0
    8.5349    6.2278    0.0000 C   0  0
    9.2459    6.6390    0.0000 C   0  0
    9.9569    6.2278    0.0000 C   0  0
   10.6679    6.6390    0.0000 C   0  0
   11.3789    6.2278    0.0000 C   0  0
   12.0898    6.6390    0.0000 C   0  0
   12.8009    6.2278    0.0000 C   0  0
   13.5119    6.6390    0.0000 C   0  0
   14.2228    6.2278    0.0000 C   0  0
   14.9338    6.6390    0.0000 C   0  0
   15.6448    6.2278    0.0000 C   0  0
   16.3558    6.6390    0.0000 C   0  0
   17.0668    6.2278    0.0000 C   0  0
   17.7778    6.6390    0.0000 C   0  0
   18.4888    6.2278    0.0000 C   0  0
   19.1997    6.6390    0.0000 C   0  0
   19.9108    6.2278    0.0000 C   0  0
   20.6218    6.6390    0.0000 C   0  0  2  0  0  0
    9.2459    7.4613    0.0000 C   0  0
   12.0898    7.4613    0.0000 C   0  0
   15.6448    5.4055    0.0000 C   0  0
   18.4888    5.4055    0.0000 C   0  0
    6.4077    6.6333    0.0000 C   0  0  1  0  0  0
    5.7024    6.2278    0.0000 C   0  0
    5.7024    5.4140    0.0000 C   0  0  1  0  0  0
    6.4077    5.0057    0.0000 C   0  0
    7.1129    5.4140    0.0000 C   0  0  1  0  0  0
   21.3270    6.2335    0.0000 C   0  0  1  0  0  0
   22.0266    6.6390    0.0000 C   0  0
   22.0266    7.4471    0.0000 C   0  0  2  0  0  0
   21.3270    7.8497    0.0000 C   0  0
   20.6218    7.4471    0.0000 C   0  0
   19.9193    7.8525    0.0000 C   0  0
    5.7053    7.0387    0.0000 C   0  0
   22.0294    5.8281    0.0000 C   0  0
    7.1101    7.0387    0.0000 C   0  0
   20.6246    5.8281    0.0000 C   0  0
    5.0000    5.0085    0.0000 O   0  0
   22.7291    7.8525    0.0000 O   0  0
    7.6869    5.6539    0.0000 O   0  0
    7.8154    5.0085    0.0000 C   0  0
   17.0668    5.4169    0.0000 O   0  0
   19.1883    5.0000    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  1  0
 30 20  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 20 34  1  0
 34 35  1  0
 25 36  1  1
 30 37  1  1
 25 38  1  6
 30 39  1  6
 27 40  1  1
  1  2  1  1
  1 42  1  6
 29 42  1  6
 29 43  1  1
 20 19  1  1
 32 41  1  6
 15 44  1  0
 44 24  1  0
 24 45  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070203

> <Synonyms>
LMPR01070203

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070203

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/1\OC(=O)C(=C1)CC[C@H]2C(=C[C@H](O)CC2(C)C)C)\C=C\C=C(/C)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C

> <MMDid>
27145

> <Molecular_Formula>
C40H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.397125

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    7.1353    6.2328    0.0000 C   0  0
    8.5575    6.2304    0.0000 C   0  0
    9.2693    6.6396    0.0000 C   0  0
    9.9796    6.2279    0.0000 C   0  0
   10.6914    6.6372    0.0000 C   0  0
   11.4018    6.2254    0.0000 C   0  0
   12.1136    6.6347    0.0000 C   0  0
   12.8239    6.2230    0.0000 C   0  0
   13.5357    6.6323    0.0000 C   0  0
   14.2460    6.2204    0.0000 C   0  0
   14.9578    6.6297    0.0000 C   0  0
   15.6681    6.2180    0.0000 C   0  0
   16.3799    6.6273    0.0000 C   0  0
   17.0903    6.2155    0.0000 C   0  0
   17.8021    6.6248    0.0000 C   0  0
   18.5124    6.2130    0.0000 C   0  0
   19.2242    6.6224    0.0000 C   0  0
   19.9346    6.2106    0.0000 C   0  0
   20.6463    6.6198    0.0000 C   0  0
    9.2707    7.4607    0.0000 C   0  0
   12.1150    7.4557    0.0000 C   0  0
   15.6667    5.3969    0.0000 C   0  0
   18.5110    5.3920    0.0000 C   0  0
    6.4250    6.6446    0.0000 C   0  0
    5.7133    6.2353    0.0000 C   0  0
    5.7118    5.4143    0.0000 C   0  0  1  0  0  0
    6.4222    5.0025    0.0000 C   0  0
    7.1340    5.4118    0.0000 C   0  0
   21.3566    6.2081    0.0000 C   0  0
   22.0684    6.6174    0.0000 C   0  0
   22.0699    7.4384    0.0000 C   0  0  2  0  0  0
   21.3595    7.8503    0.0000 C   0  0
   20.6477    7.4410    0.0000 C   0  0
   19.9374    7.8527    0.0000 C   0  0
    6.8368    7.3550    0.0000 C   0  0
    6.0157    7.3564    0.0000 C   0  0
   21.7659    5.4963    0.0000 C   0  0
    7.8471    6.6421    0.0000 C   0  0
    7.8443    5.0000    0.0000 C   0  0
    5.0000    5.0050    0.0000 O   0  0
   22.7817    7.8477    0.0000 O   0  0
    8.5561    5.4093    0.0000 O   0  0
    9.9825    7.8700    0.0000 O   0  0
   19.8492    7.2302    0.0000 O   0  0
   20.9487    5.4980    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 20  1  0
  7 21  1  0
 12 22  1  0
 16 23  1  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  2  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 33  1  0
 33 34  1  0
 24 35  1  0
 24 36  1  0
 29 37  1  0
 26 40  1  1
 31 41  1  6
  2 38  1  0
 42  2  2  0
 28 39  1  0
 20 43  1  0
 38  1  1  0
 19 18  1  0
 19 44  1  0
 29 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070204

> <Synonyms>
LMPR01070204

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070204

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\CO)/C(=O)CC1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(/C)\C=C\C2(O)C(=C[C@H](O)CC2(C)C)C

> <MMDid>
27146

> <Molecular_Formula>
C40H56O5

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.412775

$$$$

  SciTegic01210910592D

 59 60  0  0  0  0            999 V2000
    7.1390    6.2372    0.0000 C   0  0
    7.8587    7.4743    0.0000 C   0  0
    8.5785    7.8905    0.0000 C   0  0
    9.2982    7.4743    0.0000 C   0  0
   10.0180    7.8905    0.0000 C   0  0
   10.7378    7.4743    0.0000 C   0  0
   11.4575    7.8905    0.0000 C   0  0
   12.1773    7.4743    0.0000 C   0  0
   12.8970    7.8905    0.0000 C   0  0
   13.6168    7.4743    0.0000 C   0  0
   14.3365    7.8905    0.0000 C   0  0
   15.0563    7.4743    0.0000 C   0  0
   15.7761    7.8905    0.0000 C   0  0
   16.4957    7.4743    0.0000 C   0  0
   17.2155    7.8905    0.0000 C   0  0
   17.9353    7.4743    0.0000 C   0  0
   18.6550    7.8905    0.0000 C   0  0
   19.3748    7.4743    0.0000 C   0  0
   20.0945    7.8905    0.0000 C   0  0
    8.5785    8.7231    0.0000 C   0  0
   11.4575    8.7231    0.0000 C   0  0
   15.0563    6.6418    0.0000 C   0  0
   17.9353    6.6418    0.0000 C   0  0
    6.4250    6.6477    0.0000 C   0  0  1  0  0  0
    5.7110    6.2372    0.0000 C   0  0
    5.7110    5.4134    0.0000 C   0  0  1  0  0  0
    6.4250    5.0000    0.0000 C   0  0
    7.1390    5.4134    0.0000 C   0  0
   20.8085    7.4801    0.0000 C   0  0  1  0  0  0
   21.5167    7.8905    0.0000 C   0  0
   21.5167    8.7086    0.0000 C   0  0  2  0  0  0
   20.8085    9.1161    0.0000 C   0  0
   20.0945    8.7086    0.0000 C   0  0
   19.3835    9.1191    0.0000 C   0  0
    5.7139    7.0581    0.0000 C   0  0
   21.5196    7.0697    0.0000 C   0  0
    7.1361    7.0581    0.0000 C   0  0
   20.0974    7.0697    0.0000 C   0  0
    5.0000    5.0029    0.0000 O   0  0
   22.2277    9.1191    0.0000 O   0  0
    7.8587    6.6534    0.0000 C   0  0
    7.1477    7.8848    0.0000 O   0  0
    7.8472    5.0029    0.0000 C   0  0
    7.8674    9.1335    0.0000 O   0  0
   19.3835    8.3010    0.0000 O   0  0
    7.8674    9.9544    0.0000 C   0  0
    8.5756   10.3649    0.0000 C   0  0
    9.2867    9.9544    0.0000 C   0  0
    9.9978   10.3649    0.0000 C   0  0
   10.7088    9.9544    0.0000 C   0  0
   11.4199   10.3649    0.0000 C   0  0
   12.1310    9.9544    0.0000 C   0  0
   12.8421   10.3649    0.0000 C   0  0
   13.5532    9.9544    0.0000 C   0  0
   14.2643   10.3649    0.0000 C   0  0
   14.9753    9.9544    0.0000 C   0  0
   15.6864   10.3649    0.0000 C   0  0
   16.3975    9.9544    0.0000 C   0  0
    7.1563   10.3649    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 20  1  0
  7 21  1  0
 12 22  1  0
 16 23  1  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  2  0
 29 19  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 33  1  0
 33 34  1  0
 24 35  1  1
 29 36  1  1
 24 37  1  6
 29 38  1  6
 26 39  1  1
 31 40  1  6
  2 41  1  0
 42  2  2  0
 28 43  1  1
 20 44  1  0
 41  1  1  0
 19 18  1  0
 19 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 46 59  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070205

> <Synonyms>
LMPR01070205

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070205

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(=C[C@H](O)CC1(C)C)C)/C)\C(=O)CC2=C(C)C[C@@H](O)CC2(C)C

> <MMDid>
27147

> <Molecular_Formula>
C53H80O6

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
812.59549

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    6.4226    6.2325    0.0000 C   0  0
    7.1397    6.6472    0.0000 C   0  0
    7.8567    6.2325    0.0000 C   0  0
    8.5737    6.6472    0.0000 C   0  0
    9.2908    6.2325    0.0000 C   0  0
   10.0079    6.6472    0.0000 C   0  0
   10.7249    6.2325    0.0000 C   0  0
   11.4420    6.6472    0.0000 C   0  0
   12.1590    6.2325    0.0000 C   0  0
   12.8760    6.6472    0.0000 C   0  0
   13.5931    6.2325    0.0000 C   0  0
   14.3102    6.6472    0.0000 C   0  0
   15.0272    6.2325    0.0000 C   0  0
   15.7442    6.6472    0.0000 C   0  0
   16.4613    6.2325    0.0000 C   0  0
   17.1784    6.6472    0.0000 C   0  0
   17.8954    6.2325    0.0000 C   0  0
   18.6124    6.6472    0.0000 C   0  0
   19.3295    6.2325    0.0000 C   0  0
   20.0466    6.6472    0.0000 C   0  0
    8.5737    7.4765    0.0000 C   0  0
   11.4420    7.4765    0.0000 C   0  0
   15.0272    5.4032    0.0000 C   0  0
   17.8954    5.4032    0.0000 C   0  0
    5.7113    6.6414    0.0000 C   0  0
    5.0000    6.2325    0.0000 C   0  0
    5.0000    5.4118    0.0000 C   0  0
    5.7113    5.0000    0.0000 C   0  0
    6.4226    5.4118    0.0000 C   0  0
   20.7578    6.2383    0.0000 C   0  0
   21.4634    6.6472    0.0000 C   0  0
    7.1310    5.0029    0.0000 C   0  0
    5.0029    7.0503    0.0000 C   0  0
    6.4198    7.0503    0.0000 C   0  0
   20.7578    5.4204    0.0000 C   0  0
   22.1717    6.2383    0.0000 O   0  0
   21.4634    7.4650    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 31 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070206

> <Synonyms>
LMPR01070206

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070206

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O

> <MMDid>
27148

> <Molecular_Formula>
C35H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.34978

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
    6.4004    6.2132    0.0000 C   0  0
    7.1004    6.6178    0.0000 C   0  0
    7.8008    6.2138    0.0000 C   0  0
    8.5007    6.6184    0.0000 C   0  0
    9.2012    6.2145    0.0000 C   0  0
    9.9011    6.6192    0.0000 C   0  0
   10.6015    6.2152    0.0000 C   0  0
   11.3015    6.6198    0.0000 C   0  0
   12.0019    6.2159    0.0000 C   0  0
   12.7019    6.6205    0.0000 C   0  0
   13.4023    6.2166    0.0000 C   0  0
   14.1023    6.6212    0.0000 C   0  0
   14.8027    6.2173    0.0000 C   0  0
   15.5027    6.6219    0.0000 C   0  0
   16.2030    6.2180    0.0000 C   0  0
   16.9031    6.6226    0.0000 C   0  0
   17.6034    6.2187    0.0000 C   0  0
   18.3034    6.6234    0.0000 C   0  0
   19.0038    6.2193    0.0000 C   0  0
   19.7039    6.6239    0.0000 C   0  0
    8.5003    7.4269    0.0000 C   0  0
   11.3011    7.4283    0.0000 C   0  0
   14.8031    5.4088    0.0000 C   0  0
   17.6039    5.4102    0.0000 C   0  0
    5.6999    6.6170    0.0000 C   0  0
    5.0000    6.2125    0.0000 C   0  0
    5.0004    5.4039    0.0000 C   0  0
    5.7008    5.0000    0.0000 C   0  0
    6.4008    5.4046    0.0000 C   0  0
   20.4042    6.2201    0.0000 C   0  0
    7.1012    5.0007    0.0000 C   0  0
    6.1039    7.3175    0.0000 C   0  0
    5.2954    7.3171    0.0000 C   0  0
   20.4046    5.4115    0.0000 C   0  0
   21.1042    6.6246    0.0000 C   0  0
   21.1038    7.4332    0.0000 O   0  0
   21.8046    6.2208    0.0000 O   0  0
   21.7302    7.2605    0.0000 C   0  0
   24.5645    6.8049    0.0000 C   0  0  2  0  0  0
   24.1366    6.0635    0.0000 C   0  0  2  0  0  0
   23.3083    6.2805    0.0000 O   0  0
   22.4853    6.0450    0.0000 C   0  0  2  0  0  0
   22.9132    6.7866    0.0000 C   0  0
   23.7415    6.5698    0.0000 C   0  0
   25.0000    6.6883    0.0000 O   0  0
   22.4282    6.6567    0.0000 O   0  0
   24.5611    6.1773    0.0000 C   0  0
   24.8286    6.0228    0.0000 O   0  0
   24.1154    6.9436    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 29 31  1  0
 25 32  1  0
 25 33  1  0
 30 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 39 45  1  0
 39 40  1  1
 42 41  1  1
 40 41  1  1
 43 46  1  0
 40 47  1  0
 47 48  1  0
 44 49  1  0
 37 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070207

> <Synonyms>
LMPR01070207

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070207

> <Canonical_Smiles>
C.C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
27149

> <Molecular_Formula>
C42H60O7

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.433905

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    6.4199    6.2469    0.0000 C   0  0
    7.1386    5.8312    0.0000 C   0  0
    7.8572    6.2469    0.0000 C   0  0
    8.5759    5.8312    0.0000 C   0  0
    9.2946    6.2469    0.0000 C   0  0
   10.0132    5.8312    0.0000 C   0  0
   10.7319    6.2469    0.0000 C   0  0
   11.4506    5.8312    0.0000 C   0  0
   12.1693    6.2469    0.0000 C   0  0
   12.8879    5.8312    0.0000 C   0  0
   13.6066    6.2469    0.0000 C   0  0
   14.3253    5.8312    0.0000 C   0  0
   15.0440    6.2469    0.0000 C   0  0
   15.7626    5.8312    0.0000 C   0  0
   16.4813    6.2469    0.0000 C   0  0
   17.2000    5.8312    0.0000 C   0  0
   17.9187    6.2469    0.0000 C   0  0
   18.6373    5.8312    0.0000 C   0  0
    7.8572    7.0781    0.0000 C   0  0
   10.7319    7.0781    0.0000 C   0  0
   14.3253    5.0000    0.0000 C   0  0
   17.2000    5.0000    0.0000 C   0  0
   19.3444    6.2411    0.0000 C   0  0
    5.7098    5.8371    0.0000 C   0  0
    5.0000    6.2469    0.0000 O   0  0
   19.9760    5.8765    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 19  1  0
  7 20  1  0
 12 21  1  0
 16 22  1  0
 18 23  1  0
  1 24  1  0
 24 25  2  0
 23 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070208

> <Synonyms>
LMPR01070208

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070208

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O)/C)\C=C\C=O

> <MMDid>
27150

> <Molecular_Formula>
C24H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.20893

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    6.4153    6.2429    0.0000 C   0  0
    7.1318    5.8285    0.0000 C   0  0
    7.8481    6.2429    0.0000 C   0  0
    8.5644    5.8285    0.0000 C   0  0
    9.2808    6.2429    0.0000 C   0  0
    9.9972    5.8285    0.0000 C   0  0
   10.7135    6.2429    0.0000 C   0  0
   11.4298    5.8285    0.0000 C   0  0
   12.1462    6.2429    0.0000 C   0  0
   12.8626    5.8285    0.0000 C   0  0
   13.5789    6.2429    0.0000 C   0  0
   14.2953    5.8285    0.0000 C   0  0
   15.0117    6.2429    0.0000 C   0  0
   15.7280    5.8285    0.0000 C   0  0
   16.4444    6.2429    0.0000 C   0  0
   17.1607    5.8285    0.0000 C   0  0
   17.8771    6.2429    0.0000 C   0  0
   18.5934    5.8285    0.0000 C   0  0
    7.8481    7.0714    0.0000 C   0  0
   10.7135    7.0714    0.0000 C   0  0
   14.2953    5.0000    0.0000 C   0  0
   17.1607    5.0000    0.0000 C   0  0
   19.2983    6.2371    0.0000 C   0  0
    5.7076    5.8344    0.0000 C   0  0
    5.7076    5.0173    0.0000 O   0  0
    5.0000    6.2429    0.0000 O   0  0
   19.2983    7.0541    0.0000 O   0  0
   20.0875    6.0256    0.0000 O   0  0
   20.7951    6.4341    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 19  1  0
  7 20  1  0
 12 21  1  0
 16 22  1  0
 18 23  1  0
  1 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  2  0
 23 28  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070210

> <Synonyms>
LMPR01070210

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070210

> <Canonical_Smiles>
COC(=O)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)O)\C)\C

> <MMDid>
27151

> <Molecular_Formula>
C25H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.21441

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    7.1237    6.2433    0.0000 C   0  0
    7.8402    5.8288    0.0000 C   0  0
    8.5568    6.2433    0.0000 C   0  0
    9.2735    5.8288    0.0000 C   0  0
    9.9900    6.2433    0.0000 C   0  0
   10.7066    5.8288    0.0000 C   0  0
   11.4232    6.2433    0.0000 C   0  0
   12.1398    5.8288    0.0000 C   0  0
   12.8564    6.2433    0.0000 C   0  0
   13.5730    5.8288    0.0000 C   0  0
   14.2896    6.2433    0.0000 C   0  0
   15.0062    5.8288    0.0000 C   0  0
   15.7228    6.2433    0.0000 C   0  0
   16.4394    5.8288    0.0000 C   0  0
   17.1560    6.2433    0.0000 C   0  0
   17.8726    5.8288    0.0000 C   0  0
   18.5892    6.2433    0.0000 C   0  0
   19.3057    5.8288    0.0000 C   0  0
    8.5568    7.0721    0.0000 C   0  0
   11.4232    7.0721    0.0000 C   0  0
   15.0062    5.0000    0.0000 C   0  0
   17.8726    5.0000    0.0000 C   0  0
   20.0108    6.2375    0.0000 C   0  0
    6.4157    5.8347    0.0000 C   0  0
    6.4157    5.0173    0.0000 O   0  0
    5.7079    6.2433    0.0000 O   0  0
    5.0000    5.8347    0.0000 C   0  0
   20.7187    5.8288    0.0000 O   0  0
   20.0108    7.0548    0.0000 O   0  0
   21.4265    6.2375    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 19  1  0
  7 20  1  0
 12 21  1  0
 16 22  1  0
 18 23  1  0
  1 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 23 29  2  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070211

> <Synonyms>
LMPR01070211

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070211

> <Canonical_Smiles>
COC(=O)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC)\C)\C

> <MMDid>
27152

> <Molecular_Formula>
C26H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.23006

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070212

> <Synonyms>
LMPR01070212

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070212

> <Canonical_Smiles>
C\C(=C/CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)\CCCC(C)(C)O

> <MMDid>
27153

> <Molecular_Formula>
C40H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.47498

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070213

> <Synonyms>
LMPR01070213

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070213

> <Canonical_Smiles>
C\C(=C/CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O)\C)\C)\CCCC(C)(C)O

> <MMDid>
27154

> <Molecular_Formula>
C40H60O2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.45933

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
    6.2904    5.0103    0.0000 O   0  0
   23.7096    6.8552    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
  3 43  2  0
 30 44  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070215

> <Synonyms>
LMPR01070215

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070215

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O

> <MMDid>
27155

> <Molecular_Formula>
C40H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.38656

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
    6.2904    5.0103    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
  3 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070216

> <Synonyms>
LMPR01070216

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070216

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)O)/C)/C)\C=C\CC(C)(C)O

> <MMDid>
27156

> <Molecular_Formula>
C40H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.407295

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 O   0  0
   24.3549    5.0000    0.0000 O   0  0
    5.0000    6.4925    0.0000 C   0  0
   24.9922    5.3783    0.0000 C   0  0
    6.2904    5.0103    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
  2 41  1  0
 31 42  1  0
  3 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070217

> <Synonyms>
LMPR01070217

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070217

> <Canonical_Smiles>
C\C(=C/CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O)\C)\C)\CCCC(C)(C)O

> <MMDid>
27157

> <Molecular_Formula>
C40H58O3

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.438595

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 C   0  0
   24.3549    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070218

> <Synonyms>
LMPR01070218

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070218

> <Canonical_Smiles>
CC(C)CCC\C(=C\CC\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
27158

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 C   0  0
   24.3549    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070219

> <Synonyms>
LMPR01070219

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070219

> <Canonical_Smiles>
CC(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
27159

> <Molecular_Formula>
C40H58

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.45385

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 C   0  0
   24.3549    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070220

> <Synonyms>
LMPR01070220

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070220

> <Canonical_Smiles>
CC(C)C\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C

> <MMDid>
27160

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    5.0000    5.7462    0.0000 C   0  0
    5.6451    6.1194    0.0000 C   0  0
    6.2904    5.7462    0.0000 C   0  0
    6.9355    6.1194    0.0000 C   0  0
    7.5806    5.7462    0.0000 C   0  0
    8.2259    6.1194    0.0000 C   0  0
    8.8710    5.7462    0.0000 C   0  0
    9.5161    6.1194    0.0000 C   0  0
   10.1613    5.7462    0.0000 C   0  0
   10.8065    6.1194    0.0000 C   0  0
   11.4516    5.7462    0.0000 C   0  0
   12.0968    6.1194    0.0000 C   0  0
   12.7420    5.7462    0.0000 C   0  0
   13.3871    6.1194    0.0000 C   0  0
   14.0323    5.7462    0.0000 C   0  0
   14.6774    6.1194    0.0000 C   0  0
   15.3226    5.7462    0.0000 C   0  0
   15.9677    6.1194    0.0000 C   0  0
   16.6129    5.7462    0.0000 C   0  0
   17.2580    6.1194    0.0000 C   0  0
   17.9032    5.7462    0.0000 C   0  0
   18.5484    6.1194    0.0000 C   0  0
   19.1935    5.7462    0.0000 C   0  0
   19.8387    6.1194    0.0000 C   0  0
   20.4839    5.7462    0.0000 C   0  0
   21.1290    6.1194    0.0000 C   0  0
   21.7741    5.7462    0.0000 C   0  0
   22.4194    6.1194    0.0000 C   0  0
   23.0645    5.7462    0.0000 C   0  0
   23.7096    6.1194    0.0000 C   0  0
   24.3549    5.7462    0.0000 C   0  0
    8.2259    6.8656    0.0000 C   0  0
   10.8065    6.8656    0.0000 C   0  0
   13.3871    6.8656    0.0000 C   0  0
   16.6129    5.0000    0.0000 C   0  0
   19.1935    5.0000    0.0000 C   0  0
   21.7741    5.0000    0.0000 C   0  0
   25.0000    6.1194    0.0000 C   0  0
    5.6451    6.8656    0.0000 C   0  0
   24.3549    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 10 33  1  0
 14 34  1  0
 19 35  1  0
 23 36  1  0
 27 37  1  0
 31 38  1  0
  2 39  1  0
 31 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070221

> <Synonyms>
LMPR01070221

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070221

> <Canonical_Smiles>
CC(C)CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)C)\C)\C)\C

> <MMDid>
27161

> <Molecular_Formula>
C40H60

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.4695

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    5.7142    5.8258    0.0000 C   0  0
    5.0000    6.2382    0.0000 O   0  0
    6.4283    6.2388    0.0000 C   0  0
    7.1422    5.8258    0.0000 C   0  0
    7.8563    6.2388    0.0000 C   0  0
    8.5702    5.8258    0.0000 C   0  0
    9.2842    6.2388    0.0000 C   0  0
    9.9982    5.8258    0.0000 C   0  0
   10.7122    6.2388    0.0000 C   0  0
   11.4261    5.8258    0.0000 C   0  0
   12.1401    6.2388    0.0000 C   0  0
   12.8541    5.8258    0.0000 C   0  0
   13.5681    6.2388    0.0000 C   0  0
   14.2821    5.8258    0.0000 C   0  0
   14.9960    6.2388    0.0000 C   0  0
   15.7101    5.8258    0.0000 C   0  0
   16.4240    6.2388    0.0000 C   0  0
   17.1384    5.8264    0.0000 O   0  0
    6.4283    7.0645    0.0000 C   0  0
    9.2842    7.0645    0.0000 C   0  0
   12.8541    5.0000    0.0000 C   0  0
   15.7101    5.0000    0.0000 C   0  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  3 19  1  0
  7 20  1  0
 12 21  1  0
 16 22  1  0
  1  2  2  0
 17 18  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070222

> <Synonyms>
LMPR01070222

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070222

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)\C=O

> <MMDid>
27162

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    5.0000    6.5553    0.0000 C   0  0
    5.7190    6.9711    0.0000 C   0  0
    6.4381    6.5553    0.0000 C   0  0
    7.1572    6.9711    0.0000 C   0  0
    7.8762    6.5553    0.0000 C   0  0
    8.5952    6.9711    0.0000 C   0  0
    9.3144    6.5553    0.0000 C   0  0
   10.0334    6.9711    0.0000 C   0  0
   10.7524    6.5553    0.0000 C   0  0
   11.4714    6.9711    0.0000 C   0  0
   12.1906    6.5553    0.0000 C   0  0
   12.9096    6.9711    0.0000 C   0  0
   13.6286    6.5553    0.0000 C   0  0
   14.3478    6.9711    0.0000 C   0  0
   15.0668    6.5553    0.0000 C   0  0
   15.7858    6.9711    0.0000 C   0  0
   16.5048    6.5553    0.0000 C   0  0
   17.2240    6.9711    0.0000 C   0  0
   17.9430    6.5553    0.0000 C   0  0
   18.6620    6.9711    0.0000 C   0  0
   19.3810    6.5553    0.0000 C   0  0
   20.1002    6.9711    0.0000 C   0  0
   20.8192    6.5553    0.0000 C   0  0
   21.5382    6.9711    0.0000 C   0  0
    5.7190    7.8027    0.0000 C   0  0
    8.5952    7.8027    0.0000 C   0  0
   11.4714    7.8027    0.0000 C   0  0
   15.0668    5.7236    0.0000 C   0  0
   17.9430    5.7236    0.0000 C   0  0
   20.8192    5.7236    0.0000 C   0  0
    6.0272    5.4863    0.0000 O   0  0
    9.5594    5.8035    0.0000 C   0  0  2  0  0  0
    9.1197    5.0419    0.0000 C   0  0  2  0  0  0
    8.2689    5.2648    0.0000 O   0  0
    7.4233    5.0230    0.0000 C   0  0  2  0  0  0
    7.8630    5.7847    0.0000 C   0  0
    8.7138    5.5620    0.0000 C   0  0
   10.0067    5.6837    0.0000 O   0  0
    7.3646    5.6512    0.0000 O   0  0
    9.5559    5.1588    0.0000 C   0  0
    9.8307    5.0000    0.0000 O   0  0
    9.0979    5.9460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2 25  1  0
  6 26  1  0
 10 27  1  0
 15 28  1  0
 19 29  1  0
 23 30  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 32 33  1  1
 35 34  1  1
 33 34  1  1
 36 39  1  0
 33 40  1  0
 40 41  1  0
 37 42  1  0
 31 35  1  0
  2 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070224

> <Synonyms>
LMPR01070224

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070224

> <Canonical_Smiles>
CC(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)\C)\C)C

> <MMDid>
27163

> <Molecular_Formula>
C36H54O6

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.39204

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    6.2560    6.3353    0.0000 C   0  0
    6.8891    6.7014    0.0000 C   0  0
    7.5221    6.3353    0.0000 C   0  0
    8.1552    6.7014    0.0000 C   0  0
    8.7884    6.3353    0.0000 C   0  0
    9.4213    6.7014    0.0000 C   0  0
   10.0544    6.3353    0.0000 C   0  0
   10.6875    6.7014    0.0000 C   0  0
   11.3206    6.3353    0.0000 C   0  0
   11.9537    6.7014    0.0000 C   0  0
   12.5867    6.3353    0.0000 C   0  0
   13.2199    6.7014    0.0000 C   0  0
   13.8529    6.3353    0.0000 C   0  0
   14.4860    6.7014    0.0000 C   0  0
   15.1191    6.3353    0.0000 C   0  0
   15.7521    6.7014    0.0000 C   0  0
   16.3852    6.3353    0.0000 C   0  0
   17.0183    6.7014    0.0000 C   0  0
   17.6514    6.3353    0.0000 C   0  0
   18.2844    6.7014    0.0000 C   0  0
    8.1552    7.4336    0.0000 C   0  0
   10.6875    7.4336    0.0000 C   0  0
   13.8529    5.6030    0.0000 C   0  0
   16.3852    5.6030    0.0000 C   0  0
    5.6279    6.6963    0.0000 C   0  0
    5.0000    6.3353    0.0000 C   0  0
    5.0000    5.6107    0.0000 C   0  0
    5.6279    5.2472    0.0000 C   0  0
    6.2560    5.6107    0.0000 C   0  0
   18.9125    6.3403    0.0000 C   0  0
   19.5354    6.7014    0.0000 C   0  0
    6.8815    5.2496    0.0000 C   0  0
    5.0025    7.0573    0.0000 C   0  0
    6.2534    7.0573    0.0000 C   0  0
   18.9125    5.6183    0.0000 C   0  0
   20.1608    6.3403    0.0000 C   0  0
   20.7862    6.7014    0.0000 C   0  0  1  0  0  0
   21.4116    6.3403    0.0000 C   0  0
   21.4116    5.6183    0.0000 O   0  0
   22.0372    6.7014    0.0000 C   0  0
   22.0372    5.9793    0.0000 C   0  0
   20.7862    7.4235    0.0000 O   0  0
   24.6098    5.7010    0.0000 C   0  0  2  0  0  0
   24.2262    5.0366    0.0000 C   0  0  2  0  0  0
   23.4839    5.2311    0.0000 O   0  0
   22.7462    5.0200    0.0000 C   0  0  2  0  0  0
   23.1298    5.6846    0.0000 C   0  0
   23.8721    5.4902    0.0000 C   0  0
   25.0000    5.5965    0.0000 O   0  0
   22.6951    5.5681    0.0000 O   0  0
   24.6067    5.1385    0.0000 C   0  0
   24.8464    5.0000    0.0000 O   0  0
   24.2071    5.8253    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  1  6
 46 47  1  0
 47 48  1  0
 48 43  1  0
 43 49  1  0
 43 44  1  1
 46 45  1  1
 44 45  1  1
 47 50  1  0
 44 51  1  0
 51 52  1  0
 48 53  1  0
 46 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070225

> <Synonyms>
LMPR01070225

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070225

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
27164

> <Molecular_Formula>
C46H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.480855

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
   20.7154    6.6876    0.0000 C   0  0
   21.4297    6.2741    0.0000 C   0  0
   22.1410    6.6836    0.0000 C   0  0
   22.1443    7.5084    0.0000 C   0  0
   21.4300    7.9220    0.0000 C   0  0
   20.7123    7.5108    0.0000 C   0  0
   19.9927    7.9283    0.0000 C   0  0
   20.8407    5.6893    0.0000 C   0  0
   22.0145    5.6893    0.0000 C   0  0
    5.7192    5.4138    0.0000 C   0  0
    6.4315    5.0002    0.0000 C   0  0
    7.1437    5.4101    0.0000 C   0  0
    7.1449    6.2335    0.0000 C   0  0
    6.4280    6.6452    0.0000 C   0  0
    5.7188    6.2330    0.0000 C   0  0
    6.4203    7.4729    0.0000 C   0  0
    5.0000    6.6500    0.0000 C   0  0
    7.8573    5.0000    0.0000 C   0  0
    7.8573    6.6500    0.0000 C   0  0
    8.5717    6.2407    0.0000 C   0  0
    9.2860    6.6542    0.0000 C   0  0
   10.0003    6.2448    0.0000 C   0  0
   10.7147    6.6584    0.0000 C   0  0
   11.4290    6.2490    0.0000 C   0  0
   12.1433    6.6626    0.0000 C   0  0
   12.8577    6.2532    0.0000 C   0  0
   13.5720    6.6668    0.0000 C   0  0
   14.2864    6.2573    0.0000 C   0  0
   15.0007    6.6709    0.0000 C   0  0
   15.7150    6.2615    0.0000 C   0  0
   16.4293    6.6751    0.0000 C   0  0
   17.1437    6.2658    0.0000 C   0  0
   17.8580    6.6793    0.0000 C   0  0
   18.5723    6.2699    0.0000 C   0  0
   19.2867    6.6834    0.0000 C   0  0
   20.0010    6.2741    0.0000 C   0  0
    9.2818    7.4814    0.0000 C   0  0
   12.1391    7.4897    0.0000 C   0  0
   15.7108    5.4344    0.0000 C   0  0
   18.5681    5.4427    0.0000 C   0  0
 19 20  1  0
  3  4  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  5  6  1  0
 24 25  1  0
 12 13  2  0
 25 26  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  6  7  1  0
 28 29  1  0
 14 15  2  0
 29 30  1  0
 15 10  1  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
 14 16  1  0
 32 33  1  0
  2  8  1  0
 33 34  1  0
 15 17  1  0
 34 35  1  0
  1  6  1  0
 35 36  1  0
 36  1  1  0
 12 18  1  0
 21 37  1  0
  2  9  1  0
 25 38  1  0
 13 19  1  0
 30 39  1  0
  2  3  1  0
 34 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070286

> <Synonyms>
LMPR01070286

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070286

> <Canonical_Smiles>
CC(CCCCC(C)CCCC(C)CCc1c(C)ccc(C)c1C)CCCC(C)CCC2C(C)CCCC2(C)C

> <MMDid>
27165

> <Molecular_Formula>
C40H72

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.5634

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    5.7192    5.4138    0.0000 C   0  0
    6.4314    5.0002    0.0000 C   0  0
    7.1435    5.4100    0.0000 C   0  0
    7.1448    6.2334    0.0000 C   0  0
    6.4279    6.6451    0.0000 C   0  0
    5.7186    6.2329    0.0000 C   0  0
    6.4202    7.4728    0.0000 C   0  0
    5.0000    6.6500    0.0000 C   0  0
    7.8572    5.0000    0.0000 C   0  0
    7.8572    6.6500    0.0000 C   0  0
    8.5715    6.2406    0.0000 C   0  0
    9.2857    6.6541    0.0000 C   0  0
   10.0000    6.2447    0.0000 C   0  0
   10.7143    6.6582    0.0000 C   0  0
   11.4286    6.2489    0.0000 C   0  0
   12.1429    6.6625    0.0000 C   0  0
   12.8571    6.2532    0.0000 C   0  0
   13.5715    6.6666    0.0000 C   0  0
   14.2857    6.2572    0.0000 C   0  0
   15.0000    6.6708    0.0000 C   0  0
   15.7143    6.2614    0.0000 C   0  0
   16.4286    6.6750    0.0000 C   0  0
   17.1429    6.2657    0.0000 C   0  0
   17.8571    6.6792    0.0000 C   0  0
   18.5714    6.2698    0.0000 C   0  0
   19.2857    6.6833    0.0000 C   0  0
   20.0000    6.2740    0.0000 C   0  0
   20.7143    6.6875    0.0000 C   0  0
   21.4286    6.2782    0.0000 C   0  0
   22.1429    6.6917    0.0000 C   0  0
   22.8572    6.2823    0.0000 C   0  0
   23.5714    6.6959    0.0000 C   0  0
   24.2857    6.2865    0.0000 C   0  0
   25.0000    6.7000    0.0000 C   0  0
    9.2815    7.4812    0.0000 C   0  0
   12.1386    7.4895    0.0000 C   0  0
   15.7101    5.4344    0.0000 C   0  0
   18.5672    5.4427    0.0000 C   0  0
   21.4244    5.4512    0.0000 C   0  0
   24.2815    5.4594    0.0000 C   0  0
 19 20  1  0
  4 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  5  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  6  8  1  0
 33 34  1  0
 16 17  1  0
 12 35  1  0
 16 36  1  0
 17 18  1  0
 21 37  1  0
  3  9  1  0
 25 38  1  0
 18 19  1  0
 29 39  1  0
  4  5  1  0
 33 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01070287

> <Synonyms>
LMPR01070287

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01070287

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCc1c(C)ccc(C)c1C

> <MMDid>
27166

> <Molecular_Formula>
C40H74

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.57905

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
    5.6547    6.5956    0.0000 C   0  0
    6.2995    6.2233    0.0000 C   0  0
    6.9444    6.5956    0.0000 C   0  0
    7.5892    6.2233    0.0000 C   0  0
    8.2341    6.5956    0.0000 C   0  0
    8.8789    6.2233    0.0000 C   0  0
    9.5237    6.5956    0.0000 C   0  0
   10.1686    6.2233    0.0000 C   0  0
   10.8135    6.5956    0.0000 C   0  0
   11.4583    6.2233    0.0000 C   0  0
   12.1032    6.5956    0.0000 C   0  0
   12.7480    6.2233    0.0000 C   0  0
   13.3928    6.5956    0.0000 C   0  0
   14.0376    6.2233    0.0000 C   0  0
   14.6826    6.5956    0.0000 C   0  0
   15.3274    6.2233    0.0000 C   0  0
   15.9722    6.5956    0.0000 C   0  0
   16.6171    6.2233    0.0000 C   0  0
   17.2619    6.5956    0.0000 C   0  0
   17.9067    6.2233    0.0000 C   0  0
   18.5517    6.5956    0.0000 C   0  0
   19.1965    6.2233    0.0000 C   0  0
   19.8413    6.5956    0.0000 C   0  0
   20.4861    6.2233    0.0000 C   0  0
   21.1310    6.5956    0.0000 C   0  0
   21.7758    6.2233    0.0000 C   0  0
   22.4206    6.5956    0.0000 C   0  0
   23.0656    6.2233    0.0000 C   0  0
   23.7104    6.5956    0.0000 C   0  0
   24.3552    6.2233    0.0000 C   0  0
   25.0000    6.5956    0.0000 C   0  0
    7.6158    5.3428    0.0000 C   0  0
    8.9055    5.3452    0.0000 C   0  0
    8.2209    5.0000    0.0000 C   0  0
    9.4595    5.0253    0.0000 C   0  0
    5.6547    7.3697    0.0000 C   0  0
    5.0000    6.2177    0.0000 C   0  0
   10.8135    7.3945    0.0000 C   0  0
   13.3928    7.4476    0.0000 C   0  0
   16.6171    5.4514    0.0000 C   0  0
   19.1965    5.4519    0.0000 C   0  0
   21.1310    7.3675    0.0000 C   0  0
   22.4206    7.3669    0.0000 C   0  0
   21.7509    7.8281    0.0000 C   0  0
   20.5410    7.7082    0.0000 C   0  0
   24.3552    5.4207    0.0000 C   0  0
    7.6681    7.1616    0.0000 C   0  0
    8.8409    7.2025    0.0000 C   0  0
   21.1946    5.6420    0.0000 C   0  0
   22.4048    5.5944    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  4 32  1  0
  6 33  1  0
 32 34  1  0
 34 33  2  0
 33 35  1  0
  1 36  1  0
  1 37  1  0
  9 38  1  0
 13 39  1  0
 18 40  1  0
 22 41  1  0
 25 42  1  0
 27 43  1  0
 42 44  2  0
 44 43  1  0
 42 45  1  0
 30 46  1  0
  5 47  1  0
  5 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01080008

> <Synonyms>
LMPR01080008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01080008

> <Canonical_Smiles>
CC(=CCC1CC=C(C)C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(=CCC(CC=C(C)C)C2(C)C)C)\C)\C)C1(C)C)C

> <MMDid>
27167

> <Molecular_Formula>
C50H72

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.5634

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    5.0000    6.2365    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    5.7136    5.0000    0.0000 C   0  0
    6.4282    5.4126    0.0000 C   0  0
    6.4282    6.2365    0.0000 C   0  0
    5.7136    6.6491    0.0000 C   0  0
    5.1832    7.2813    0.0000 C   0  0
    6.2450    7.2813    0.0000 C   0  0
    7.1430    6.6491    0.0000 C   0  0
    7.1430    5.0000    0.0000 C   0  0
    7.8577    6.2365    0.0000 C   0  0
    8.5724    6.6491    0.0000 C   0  0
    8.5724    7.4742    0.0000 C   0  0
    9.2871    6.2365    0.0000 C   0  0
   10.0019    6.6491    0.0000 C   0  0
   10.7166    6.2365    0.0000 C   0  0
   11.4313    6.6491    0.0000 C   0  0
   11.4313    7.4742    0.0000 C   0  0
   12.1460    6.2365    0.0000 C   0  0
   12.8596    6.6491    0.0000 C   0  0
   13.5743    6.2365    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090008

> <Synonyms>
LMPR01090008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090008

> <Canonical_Smiles>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C

> <MMDid>
27168

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    5.0000    7.4740    0.0000 C   0  0
    5.0000    6.6502    0.0000 C   0  0
    5.7136    6.2377    0.0000 C   0  0
    6.4282    6.6502    0.0000 C   0  0
    6.4282    7.4740    0.0000 C   0  0
    5.7136    7.8866    0.0000 C   0  0
    5.1833    8.5187    0.0000 C   0  0
    6.2449    8.5187    0.0000 C   0  0
    7.1428    7.8866    0.0000 C   0  0
    7.1428    6.2377    0.0000 C   0  0
    7.8575    7.4740    0.0000 C   0  0
    8.5721    7.8866    0.0000 C   0  0
    8.5721    8.7129    0.0000 C   0  0
    9.2869    7.4740    0.0000 C   0  0
   10.0015    7.8866    0.0000 C   0  0
   10.7161    7.4740    0.0000 C   0  0
   10.7161    6.6502    0.0000 C   0  0
   11.4308    6.2377    0.0000 C   0  0
   10.0015    6.2377    0.0000 C   0  0
   11.4308    5.4113    0.0000 C   0  0
   12.1455    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090010

> <Synonyms>
LMPR01090010

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090010

> <Canonical_Smiles>
C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)C=CCC1(C)C

> <MMDid>
27169

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    5.0000    6.2369    0.0000 C   0  0
    5.0000    5.4127    0.0000 C   0  0
    5.7139    5.0000    0.0000 C   0  0
    6.4288    5.4127    0.0000 C   0  0
    6.4288    6.2381    0.0000 C   0  0
    5.7139    6.6496    0.0000 C   0  0
    5.1834    7.2820    0.0000 C   0  0
    6.2454    7.2820    0.0000 C   0  0
    7.1437    6.6508    0.0000 C   0  0
    7.1437    5.0000    0.0000 C   0  0
    7.8586    6.2381    0.0000 C   0  0
    8.5736    6.6508    0.0000 C   0  0
    8.5736    7.4750    0.0000 C   0  0
    9.2886    6.2381    0.0000 C   0  0
   10.0035    6.6508    0.0000 C   0  0
   10.7184    6.2381    0.0000 C   0  0
   11.4334    6.6508    0.0000 C   0  0
   11.4334    7.4750    0.0000 C   0  0
   12.1483    6.2381    0.0000 C   0  0
   12.8621    6.6508    0.0000 C   0  0
   13.5770    6.2369    0.0000 O   0  0
   14.2908    6.6478    0.0000 C   0  0
   15.0035    6.2351    0.0000 C   0  0
   14.2918    7.4714    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
LipidMaps
KEGG_Drug

> <Source_Id>
LMPR01090012
D01621

> <Synonyms>
LMPR01090012
Retinol acetate (JP15)

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMPR01090012

> <Canonical_Smiles>
CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27170

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    5.0000    6.1536    0.0000 C   0  0
    5.0000    5.3860    0.0000 C   0  0
    5.6678    5.0000    0.0000 C   0  0
    6.3334    5.3860    0.0000 C   0  0
    6.3334    6.1559    0.0000 C   0  0
    5.6678    6.5396    0.0000 C   0  0
    5.1729    7.1298    0.0000 C   0  0
    6.1625    7.1298    0.0000 C   0  0
    7.0012    6.5396    0.0000 C   0  0
    7.0012    5.0000    0.0000 C   0  0
    7.6667    6.1559    0.0000 C   0  0
    8.3344    6.5396    0.0000 C   0  0
    8.3344    7.3095    0.0000 C   0  0
    8.9999    6.1559    0.0000 C   0  0
    9.6677    6.5396    0.0000 C   0  0
   10.3333    6.1559    0.0000 C   0  0
   11.0011    6.5396    0.0000 C   0  0
   11.0011    7.3095    0.0000 C   0  0
   11.6667    6.1559    0.0000 C   0  0
   12.3345    6.5396    0.0000 C   0  0
   13.0000    6.1536    0.0000 O   0  0
   13.6678    6.5396    0.0000 C   0  0
   13.6678    7.3095    0.0000 O   0  0
   14.3334    6.1536    0.0000 C   0  0
   15.0010    6.5396    0.0000 C   0  0
   15.6666    6.1536    0.0000 C   0  0
   16.3344    6.5396    0.0000 C   0  0
   17.0000    6.1536    0.0000 C   0  0
   17.6678    6.5396    0.0000 C   0  0
   18.3333    6.1536    0.0000 C   0  0
   19.0011    6.5396    0.0000 C   0  0
   19.6667    6.1536    0.0000 C   0  0
   20.3345    6.5396    0.0000 C   0  0
   21.0001    6.1536    0.0000 C   0  0
   21.6677    6.5396    0.0000 C   0  0
   22.3333    6.1536    0.0000 C   0  0
   23.0011    6.5396    0.0000 C   0  0
   23.6666    6.1536    0.0000 C   0  0
   24.3344    6.5396    0.0000 C   0  0
   25.0000    6.1536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090014

> <Synonyms>
LMPR01090014

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27171

> <Molecular_Formula>
C38H64O2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.49063

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    5.0000    6.1536    0.0000 C   0  0
    5.0000    5.3839    0.0000 C   0  0
    5.6656    5.0000    0.0000 C   0  0
    6.3334    5.3839    0.0000 C   0  0
    6.3334    6.1536    0.0000 C   0  0
    5.6678    6.5376    0.0000 C   0  0
    5.1709    7.1277    0.0000 C   0  0
    6.1625    7.1277    0.0000 C   0  0
    7.0012    6.5398    0.0000 C   0  0
    7.0012    5.0000    0.0000 C   0  0
    7.6667    6.1536    0.0000 C   0  0
    8.3345    6.5398    0.0000 C   0  0
    8.3345    7.3095    0.0000 C   0  0
    9.0001    6.1536    0.0000 C   0  0
    9.6677    6.5398    0.0000 C   0  0
   10.3333    6.1536    0.0000 C   0  0
   11.0011    6.5398    0.0000 C   0  0
   11.0011    7.3073    0.0000 C   0  0
   11.6667    6.1536    0.0000 C   0  0
   12.3345    6.5398    0.0000 C   0  0
   13.0000    6.1536    0.0000 O   0  0
   13.6678    6.5376    0.0000 C   0  0
   13.6678    7.3073    0.0000 O   0  0
   14.3334    6.1536    0.0000 C   0  0
   15.0012    6.5376    0.0000 C   0  0
   15.6668    6.1536    0.0000 C   0  0
   16.3344    6.5376    0.0000 C   0  0
   17.0000    6.1536    0.0000 C   0  0
   17.6678    6.5376    0.0000 C   0  0
   18.3333    6.1536    0.0000 C   0  0
   19.0011    6.5376    0.0000 C   0  0
   19.6667    6.1536    0.0000 C   0  0
   20.3345    6.5376    0.0000 C   0  0
   21.0001    6.1536    0.0000 C   0  0
   21.6679    6.5376    0.0000 C   0  0
   22.3334    6.1536    0.0000 C   0  0
   23.0011    6.5376    0.0000 C   0  0
   23.6666    6.1536    0.0000 C   0  0
   24.3344    6.5376    0.0000 C   0  0
   25.0000    6.1536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090015

> <Synonyms>
LMPR01090015

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090015

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27172

> <Molecular_Formula>
C38H62O2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.47498

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    5.0000    6.1536    0.0000 C   0  0
    5.0000    5.3839    0.0000 C   0  0
    5.6678    5.0000    0.0000 C   0  0
    6.3334    5.3839    0.0000 C   0  0
    6.3334    6.1536    0.0000 C   0  0
    5.6678    6.5376    0.0000 C   0  0
    5.1731    7.1277    0.0000 C   0  0
    6.1625    7.1277    0.0000 C   0  0
    7.0012    6.5376    0.0000 C   0  0
    7.0012    5.0000    0.0000 C   0  0
    7.6667    6.1536    0.0000 C   0  0
    8.3345    6.5376    0.0000 C   0  0
    8.3345    7.3073    0.0000 C   0  0
    9.0001    6.1536    0.0000 C   0  0
    9.6677    6.5376    0.0000 C   0  0
   10.3333    6.1536    0.0000 C   0  0
   11.0011    6.5376    0.0000 C   0  0
   11.0011    7.3073    0.0000 C   0  0
   11.6667    6.1536    0.0000 C   0  0
   12.3345    6.5376    0.0000 C   0  0
   13.0000    6.1536    0.0000 O   0  0
   13.6678    6.5376    0.0000 C   0  0
   13.6678    7.3073    0.0000 O   0  0
   14.3334    6.1536    0.0000 C   0  0
   15.0012    6.5376    0.0000 C   0  0
   15.6668    6.1536    0.0000 C   0  0
   16.3344    6.5376    0.0000 C   0  0
   17.0000    6.1536    0.0000 C   0  0
   17.6678    6.5376    0.0000 C   0  0
   18.3333    6.1536    0.0000 C   0  0
   19.0011    6.5376    0.0000 C   0  0
   19.6667    6.1536    0.0000 C   0  0
   20.3345    6.5376    0.0000 C   0  0
   21.0001    6.1536    0.0000 C   0  0
   21.6679    6.5376    0.0000 C   0  0
   22.3334    6.1536    0.0000 C   0  0
   23.0011    6.5376    0.0000 C   0  0
   23.6666    6.1536    0.0000 C   0  0
   24.3344    6.5376    0.0000 C   0  0
   25.0000    6.1536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090016

> <Synonyms>
LMPR01090016

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090016

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27173

> <Molecular_Formula>
C38H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.44368

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    5.0000    8.7116    0.0000 C   0  0
    5.0000    7.8877    0.0000 C   0  0
    5.7147    7.4752    0.0000 C   0  0
    6.4294    7.8877    0.0000 C   0  0
    6.4294    8.7128    0.0000 C   0  0
    5.7147    9.1241    0.0000 C   0  0
    5.1845    9.7563    0.0000 C   0  0
    6.2449    9.7563    0.0000 C   0  0
    7.1441    9.1253    0.0000 C   0  0
    7.1441    7.4752    0.0000 C   0  0
    7.8586    8.7128    0.0000 C   0  0
    8.5721    9.1253    0.0000 C   0  0
    8.5721    9.9492    0.0000 C   0  0
    9.2867    8.7128    0.0000 C   0  0
    9.2867    7.8865    0.0000 C   0  0
   10.0014    7.4752    0.0000 C   0  0
   10.0014    6.6489    0.0000 C   0  0
   10.7160    6.2376    0.0000 C   0  0
   10.7160    5.4125    0.0000 C   0  0
   11.4307    5.0000    0.0000 O   0  0
    9.2867    6.2364    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090017

> <Synonyms>
LMPR01090017

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090017

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=O)\C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27174

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    5.0000    6.2365    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    5.7136    5.0000    0.0000 C   0  0
    6.4282    5.4126    0.0000 C   0  0
    6.4282    6.2365    0.0000 C   0  0
    5.7136    6.6491    0.0000 C   0  0
    5.1832    7.2813    0.0000 C   0  0
    6.2450    7.2813    0.0000 C   0  0
    7.1430    6.6491    0.0000 C   0  0
    7.1430    5.0000    0.0000 C   0  0
    7.8577    6.2365    0.0000 C   0  0
    8.5724    6.6491    0.0000 C   0  0
    8.5724    7.4742    0.0000 C   0  0
    9.2871    6.2365    0.0000 C   0  0
   10.0018    6.6491    0.0000 C   0  0
   10.7166    6.2365    0.0000 C   0  0
   11.4313    6.6491    0.0000 C   0  0
   11.4313    7.4742    0.0000 C   0  0
   12.1460    6.2365    0.0000 C   0  0
   12.8595    6.6491    0.0000 C   0  0
   13.5742    6.2365    0.0000 O   0  0
   12.8595    7.4742    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090020

> <Synonyms>
LMPR01090020

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090020

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(C)C=CCC1(C)C

> <MMDid>
27175

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    5.0000    7.4753    0.0000 C   0  0
    5.0000    6.6515    0.0000 C   0  0
    5.7147    6.2389    0.0000 C   0  0
    6.4295    6.6515    0.0000 C   0  0
    6.4295    7.4766    0.0000 C   0  0
    5.7147    7.8878    0.0000 C   0  0
    5.1845    8.5200    0.0000 C   0  0
    6.2449    8.5200    0.0000 C   0  0
    7.1441    7.8891    0.0000 C   0  0
    7.1441    6.2389    0.0000 C   0  0
    7.8587    7.4766    0.0000 C   0  0
    8.5734    7.8891    0.0000 C   0  0
    8.5734    8.7142    0.0000 C   0  0
    9.2870    7.4766    0.0000 C   0  0
    9.2870    6.6515    0.0000 C   0  0
   10.0016    6.2389    0.0000 C   0  0
   10.0016    5.4138    0.0000 C   0  0
   10.7163    5.0013    0.0000 C   0  0
    9.2870    5.0000    0.0000 C   0  0
   11.4309    5.4138    0.0000 C   0  0
   11.4309    6.2376    0.0000 O   0  0
   12.1456    5.0013    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090023

> <Synonyms>
LMPR01090023

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090023

> <Canonical_Smiles>
C\C(=C\C=C\C(=C/C(=O)O)\C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27176

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    5.0000    7.4750    0.0000 C   0  0
    5.0000    6.6513    0.0000 C   0  0
    5.7135    6.2388    0.0000 C   0  0
    6.4281    6.6513    0.0000 C   0  0
    6.4281    7.4763    0.0000 C   0  0
    5.7146    7.8875    0.0000 C   0  0
    5.1833    8.5197    0.0000 C   0  0
    6.2448    8.5197    0.0000 C   0  0
    7.1426    7.8888    0.0000 C   0  0
    7.1426    6.2388    0.0000 C   0  0
    7.8572    7.4763    0.0000 C   0  0
    8.5719    7.8888    0.0000 C   0  0
    8.5719    8.7139    0.0000 C   0  0
    9.2866    7.4763    0.0000 C   0  0
   10.0011    7.8888    0.0000 C   0  0
   10.7157    7.4763    0.0000 C   0  0
   10.7157    6.6500    0.0000 C   0  0
   11.4303    6.2388    0.0000 C   0  0
   10.0011    6.2375    0.0000 C   0  0
   11.4303    5.4125    0.0000 C   0  0
   12.1449    5.0013    0.0000 O   0  0
   10.7157    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090024

> <Synonyms>
LMPR01090024

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090024

> <Canonical_Smiles>
C\C(=C/C=C\C(=C\C(=O)O)\C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27177

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    6.4217    7.1800    0.0000 C   0  0
    7.1362    7.5925    0.0000 C   0  0
    7.8494    7.1800    0.0000 C   0  0
    8.5640    7.5925    0.0000 C   0  0
    8.5640    8.4174    0.0000 C   0  0
    9.2785    7.1800    0.0000 C   0  0
    9.9931    7.5925    0.0000 C   0  0
   10.7075    7.1800    0.0000 C   0  0
   11.4220    7.5925    0.0000 C   0  0
   11.4220    8.4174    0.0000 C   0  0
   12.1366    7.1800    0.0000 C   0  0
   12.8511    7.5925    0.0000 C   0  0
   13.5655    7.1800    0.0000 O   0  0
   12.8511    8.4174    0.0000 O   0  0
    5.6671    7.5148    0.0000 C   0  0
    5.1152    6.9022    0.0000 C   0  0
    5.5276    6.1876    0.0000 C   0  0
    6.3356    6.3587    0.0000 C   0  0
    6.0796    8.2293    0.0000 C   0  0
    5.0000    8.0000    0.0000 C   0  0
    6.9481    5.8067    0.0000 C   0  0
    7.7330    6.0615    0.0000 C   0  0
    6.7759    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15  1  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  1  2  0
 15 19  1  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090027

> <Synonyms>
LMPR01090027

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090027

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(CCC1(C)C)C(=O)C

> <MMDid>
27178

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    6.2362    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7135    5.0000    0.0000 C   0  0
    6.4280    5.4125    0.0000 C   0  0
    6.4280    6.2362    0.0000 C   0  0
    5.7135    6.6487    0.0000 C   0  0
    5.1832    7.2808    0.0000 C   0  0
    6.2448    7.2808    0.0000 C   0  0
    7.1426    6.6487    0.0000 C   0  0
    7.1426    5.0000    0.0000 C   0  0
    7.8572    6.2362    0.0000 C   0  0
    8.5718    6.6487    0.0000 C   0  0
    8.5718    7.4750    0.0000 C   0  0
    9.2864    6.2362    0.0000 C   0  0
   10.0010    6.6487    0.0000 C   0  0
   10.7156    6.2362    0.0000 C   0  0
   11.4302    6.6487    0.0000 C   0  0
   11.4302    7.4750    0.0000 C   0  0
   12.1447    6.2362    0.0000 C   0  0
   12.8581    6.6487    0.0000 C   0  0
   13.5727    6.2362    0.0000 O   0  0
   12.8581    7.4750    0.0000 O   0  0
    7.8572    7.8862    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 13 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090028

> <Synonyms>
LMPR01090028

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090028

> <Canonical_Smiles>
C\C(=C/C(=O)O)\C=C\C=C(/CO)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27179

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7146    5.0000    0.0000 C   0  0
    6.4291    5.4125    0.0000 C   0  0
    6.4291    6.2375    0.0000 C   0  0
    5.7146    6.6499    0.0000 C   0  0
    5.1844    7.2821    0.0000 C   0  0
    6.2447    7.2821    0.0000 C   0  0
    7.1437    6.6499    0.0000 C   0  0
    7.1437    5.0000    0.0000 C   0  0
    7.8583    6.2375    0.0000 C   0  0
    8.5728    6.6499    0.0000 C   0  0
    8.5728    7.4750    0.0000 C   0  0
    9.2862    6.2375    0.0000 C   0  0
   10.0008    6.6499    0.0000 C   0  0
   10.7153    6.2375    0.0000 C   0  0
   11.4299    6.6499    0.0000 C   0  0
   11.4299    7.4750    0.0000 C   0  0
   12.1444    6.2375    0.0000 C   0  0
   12.1444    5.4125    0.0000 C   0  0
   12.8590    5.0000    0.0000 O   0  0
   11.4299    5.0000    0.0000 O   0  0
    7.8583    7.8875    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090029

> <Synonyms>
LMPR01090029

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090029

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\C=C(/CO)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27180

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    6.2362    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7135    5.0000    0.0000 C   0  0
    6.4280    5.4125    0.0000 C   0  0
    6.4280    6.2362    0.0000 C   0  0
    5.7135    6.6487    0.0000 C   0  0
    5.1832    7.2808    0.0000 C   0  0
    6.2448    7.2808    0.0000 C   0  0
    7.1426    6.6487    0.0000 C   0  0
    7.1426    5.0000    0.0000 C   0  0
    7.8572    6.2362    0.0000 C   0  0
    8.5718    6.6487    0.0000 C   0  0
    8.5718    7.4750    0.0000 C   0  0
    9.2864    6.2362    0.0000 C   0  0
   10.0010    6.6487    0.0000 C   0  0
   10.7156    6.2362    0.0000 C   0  0
   11.4302    6.6487    0.0000 C   0  0
   11.4302    7.4750    0.0000 C   0  0
   12.1447    6.2362    0.0000 C   0  0
   12.8581    6.6487    0.0000 C   0  0
   13.5727    6.2362    0.0000 O   0  0
   12.8581    7.4750    0.0000 O   0  0
    7.8572    7.8862    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 13 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090030

> <Synonyms>
LMPR01090030

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090030

> <Canonical_Smiles>
C\C(=C/C(=O)O)\C=C\C=C(/C=O)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27181

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    6.2375    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7146    5.0000    0.0000 C   0  0
    6.4291    5.4125    0.0000 C   0  0
    6.4291    6.2375    0.0000 C   0  0
    5.7146    6.6500    0.0000 C   0  0
    5.1845    7.2821    0.0000 C   0  0
    6.2447    7.2821    0.0000 C   0  0
    7.1437    6.6500    0.0000 C   0  0
    7.1437    5.0000    0.0000 C   0  0
    7.8583    6.2375    0.0000 C   0  0
    8.5728    6.6500    0.0000 C   0  0
    8.5728    7.4750    0.0000 C   0  0
    9.2862    6.2375    0.0000 C   0  0
   10.0008    6.6500    0.0000 C   0  0
   10.7153    6.2375    0.0000 C   0  0
   11.4299    6.6500    0.0000 C   0  0
   11.4299    7.4750    0.0000 C   0  0
   12.1443    6.2375    0.0000 C   0  0
   12.1443    5.4125    0.0000 C   0  0
   12.8590    5.0000    0.0000 O   0  0
   11.4299    5.0000    0.0000 O   0  0
    7.8583    7.8875    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090031

> <Synonyms>
LMPR01090031

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090031

> <Canonical_Smiles>
C\C(=C\C(=O)O)\C=C\C=C(/C=O)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27182

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    5.0000    6.2364    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    5.7136    5.0000    0.0000 C   0  0
    6.4283    5.4126    0.0000 C   0  0
    6.4283    6.2377    0.0000 C   0  0
    5.7147    6.6490    0.0000 C   0  0
    5.1833    7.2812    0.0000 C   0  0
    6.2450    7.2812    0.0000 C   0  0
    7.1429    6.6503    0.0000 C   0  0
    7.1429    5.0000    0.0000 C   0  0
    7.8577    6.2377    0.0000 C   0  0
    8.5724    6.6503    0.0000 C   0  0
    8.5724    7.4754    0.0000 C   0  0
    9.2872    6.2377    0.0000 C   0  0
   10.0018    6.6503    0.0000 C   0  0
   10.7165    6.2377    0.0000 C   0  0
   11.4312    6.6503    0.0000 C   0  0
   11.4312    7.4741    0.0000 C   0  0
   12.1459    6.2377    0.0000 C   0  0
   10.7165    7.8867    0.0000 C   0  0
   10.7165    8.7118    0.0000 O   0  0
   10.0018    7.4741    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090032

> <Synonyms>
LMPR01090032

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090032

> <Canonical_Smiles>
C\C(=C/C=C/C(=C)CC(=O)O)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27183

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    6.2363    0.0000 C   0  0
    5.0000    5.4125    0.0000 C   0  0
    5.7136    5.0000    0.0000 C   0  0
    6.4283    5.4125    0.0000 C   0  0
    6.4283    6.2376    0.0000 C   0  0
    5.7147    6.6489    0.0000 C   0  0
    5.1833    7.2811    0.0000 C   0  0
    6.2449    7.2811    0.0000 C   0  0
    7.1428    6.6502    0.0000 C   0  0
    7.1428    5.0000    0.0000 C   0  0
    7.8575    6.2376    0.0000 C   0  0
    8.5722    6.6502    0.0000 C   0  0
    8.5722    7.4753    0.0000 C   0  0
    9.2870    6.2376    0.0000 C   0  0
   10.0016    6.6502    0.0000 C   0  0
   10.7162    6.2376    0.0000 C   0  0
   11.4309    6.6502    0.0000 C   0  0
   11.4309    7.4740    0.0000 C   0  0
   12.1456    6.2376    0.0000 C   0  0
   10.7162    7.8865    0.0000 C   0  0
   10.7162    8.7116    0.0000 O   0  0
   10.0016    7.4740    0.0000 O   0  0
   12.1456    7.8878    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090033

> <Synonyms>
LMPR01090033

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090033

> <Canonical_Smiles>
CC(C(=O)O)C(=C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27184

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    6.2366    0.0000 C   0  0
    5.0000    5.4126    0.0000 C   0  0
    5.7137    5.0000    0.0000 C   0  0
    6.4283    5.4126    0.0000 C   0  0
    6.4283    6.2378    0.0000 C   0  0
    5.7137    6.6492    0.0000 C   0  0
    5.1832    7.2814    0.0000 C   0  0
    6.2451    7.2814    0.0000 C   0  0
    7.1431    6.6504    0.0000 C   0  0
    7.1431    5.0000    0.0000 C   0  0
    7.8578    6.2378    0.0000 C   0  0
    8.5726    6.6504    0.0000 C   0  0
    8.5726    7.4743    0.0000 C   0  0
    9.2874    6.2378    0.0000 C   0  0
   10.0021    6.6504    0.0000 C   0  0
   10.7169    6.2378    0.0000 C   0  0
   11.4316    6.6504    0.0000 C   0  0
   11.4316    7.4743    0.0000 C   0  0
   12.1464    6.2378    0.0000 C   0  0
   12.8599    6.6504    0.0000 C   0  0
   13.5747    6.2366    0.0000 O   0  0
   12.8599    7.4743    0.0000 O   0  0
   12.1464    5.4114    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090034

> <Synonyms>
LMPR01090034

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090034

> <Canonical_Smiles>
C\C(=C/C=C/C(=C(\C)/C(=O)O)/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
27185

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    5.0000    7.4740    0.0000 C   0  0
    5.0000    6.6503    0.0000 C   0  0
    5.7136    6.2377    0.0000 C   0  0
    6.4282    6.6503    0.0000 C   0  0
    6.4282    7.4740    0.0000 C   0  0
    5.7136    7.8866    0.0000 C   0  0
    5.1833    8.5187    0.0000 C   0  0
    6.2449    8.5187    0.0000 C   0  0
    7.1428    7.8866    0.0000 C   0  0
    7.1428    6.2377    0.0000 C   0  0
    7.8575    7.4740    0.0000 C   0  0
    8.5721    7.8866    0.0000 C   0  0
    8.5721    8.7130    0.0000 C   0  0
    9.2869    7.4740    0.0000 C   0  0
   10.0015    7.8866    0.0000 C   0  0
   10.7161    7.4740    0.0000 C   0  0
   10.7161    6.6503    0.0000 C   0  0
   11.4308    6.2377    0.0000 C   0  0
   10.0015    6.2377    0.0000 C   0  0
   11.4308    5.4113    0.0000 C   0  0
   12.1455    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  4 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090035

> <Synonyms>
LMPR01090035

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090035

> <Canonical_Smiles>
C\C(=C/C=C\C(=C\C=O)\C)\C\C=C\1/C(=C)CCCC1(C)C

> <MMDid>
27186

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    5.0000    8.7120    0.0000 C   0  0
    5.0000    7.8880    0.0000 C   0  0
    5.7147    7.4754    0.0000 C   0  0
    6.4296    7.8880    0.0000 C   0  0
    6.4296    8.7120    0.0000 C   0  0
    5.7147    9.1245    0.0000 C   0  0
    5.1845    9.7568    0.0000 C   0  0
    6.2450    9.7568    0.0000 C   0  0
    7.1443    9.1245    0.0000 C   0  0
    7.1443    7.4754    0.0000 C   0  0
    7.8589    8.7120    0.0000 C   0  0
    8.5724    9.1245    0.0000 C   0  0
    8.5724    9.9497    0.0000 C   0  0
    9.2872    8.7120    0.0000 C   0  0
    9.2872    7.8880    0.0000 C   0  0
   10.0019    7.4754    0.0000 C   0  0
   10.0019    6.6491    0.0000 C   0  0
   10.7166    6.2377    0.0000 C   0  0
   10.7166    5.4126    0.0000 C   0  0
   11.4314    5.0000    0.0000 O   0  0
    9.2872    6.2377    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  4 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090036

> <Synonyms>
LMPR01090036

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090036

> <Canonical_Smiles>
C\C(=C\C=C\C(=C\C=O)\C)\C\C=C\1/C(=C)CCCC1(C)C

> <MMDid>
27187

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.6078    6.0446    0.0000 C   0  0
    6.1914    5.4611    0.0000 C   0  0
    6.9883    5.6758    0.0000 C   0  0
    7.1994    6.4717    0.0000 C   0  0
    6.6184    7.0551    0.0000 C   0  0
    5.8213    6.8404    0.0000 C   0  0
    5.0000    6.9144    0.0000 C   0  0
    5.7497    7.6641    0.0000 C   0  0
    6.9908    7.7892    0.0000 C   0  0
    7.9345    6.8452    0.0000 C   0  0
    7.8060    7.6605    0.0000 C   0  0
    8.3895    8.2440    0.0000 C   0  0
    8.1772    9.0410    0.0000 C   0  0
    9.1865    8.0317    0.0000 C   0  0
    9.4001    7.2334    0.0000 C   0  0
   10.1970    7.0211    0.0000 C   0  0
   10.4106    6.2229    0.0000 C   0  0
   11.2077    6.0106    0.0000 C   0  0
   11.4210    5.2124    0.0000 C   0  0
   12.2182    5.0000    0.0000 O   0  0
    9.8271    5.6394    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 17 21  1  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090037

> <Synonyms>
LMPR01090037

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090037

> <Canonical_Smiles>
C\C(=C/C=O)\C=C\C=C(\C)/C1=CC2=C(CCCC2(C)C)C1

> <MMDid>
27188

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.0000    6.2000    0.0000 C   0  0
    5.5836    5.6163    0.0000 C   0  0
    6.3808    5.8311    0.0000 C   0  0
    6.5943    6.6270    0.0000 C   0  0
    6.0107    7.2106    0.0000 C   0  0
    5.2148    6.9970    0.0000 C   0  0
    6.3857    7.9447    0.0000 C   0  0
    7.3295    7.0007    0.0000 C   0  0
    7.2009    7.8160    0.0000 C   0  0
    7.7846    8.3996    0.0000 C   0  0
    7.6122    9.2052    0.0000 C   0  0
    8.5805    8.1861    0.0000 C   0  0
    8.7516    7.3792    0.0000 C   0  0
    9.5365    7.1233    0.0000 C   0  0
    9.7089    6.3176    0.0000 C   0  0
   10.4927    6.0628    0.0000 C   0  0
   10.6649    5.2548    0.0000 C   0  0
   11.4487    5.0000    0.0000 O   0  0
    9.0949    5.7643    0.0000 C   0  0
    6.4535    5.0084    0.0000 C   0  0
    7.2034    5.7583    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 15 19  1  0
  3 20  1  0
  3 21  1  0
  8  9  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090038

> <Synonyms>
LMPR01090038

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090038

> <Canonical_Smiles>
C\C(=C/C=O)\C=C\C=C(\C)/C1=CC2=C(C1)C(C)(C)CCC2

> <MMDid>
27189

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.0000    7.7930    0.0000 C   0  0
    5.4125    7.0784    0.0000 C   0  0
    6.2376    7.0784    0.0000 C   0  0
    6.6501    7.7930    0.0000 C   0  0
    6.2376    8.5077    0.0000 C   0  0
    5.4125    8.5077    0.0000 C   0  0
    6.7896    9.1203    0.0000 C   0  0
    7.4569    7.9641    0.0000 C   0  0
    7.5431    8.7843    0.0000 C   0  0
    8.2576    9.1968    0.0000 C   0  0
    8.2576   10.0218    0.0000 C   0  0
    8.9723    8.7843    0.0000 C   0  0
    8.9723    7.9592    0.0000 C   0  0
    9.6870    7.5467    0.0000 C   0  0
    9.6870    6.7217    0.0000 C   0  0
   10.3785    6.2728    0.0000 C   0  0
   10.3348    5.4489    0.0000 C   0  0
   11.0277    5.0000    0.0000 O   0  0
    8.9517    6.3480    0.0000 C   0  0
    7.5431    7.1439    0.0000 C   0  0
    8.2819    7.9641    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 15 19  1  0
  8  9  1  0
  8 20  1  0
  8 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090039

> <Synonyms>
LMPR01090039

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090039

> <Canonical_Smiles>
C\C(=C/C=O)\C=C\C=C(\C)/C1=CC2=C(CCCC2)C1(C)C

> <MMDid>
27190

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.0000    8.1693    0.0000 C   0  0
    5.0000    7.3454    0.0000 C   0  0
    5.7147    6.9329    0.0000 C   0  0
    6.4282    7.3454    0.0000 C   0  0
    6.4282    8.1705    0.0000 C   0  0
    5.7147    8.5819    0.0000 C   0  0
    5.1845    9.2141    0.0000 C   0  0
    6.2450    9.2141    0.0000 C   0  0
    7.1429    8.5831    0.0000 C   0  0
    7.1429    6.9329    0.0000 C   0  0
    7.8576    8.1705    0.0000 C   0  0
    8.5723    8.5831    0.0000 C   0  0
    8.5723    9.4082    0.0000 C   0  0
    9.2869    8.1705    0.0000 C   0  0
   10.0405    8.5055    0.0000 C   0  0
   10.5926    7.8927    0.0000 C   0  0
   10.1800    7.1780    0.0000 C   0  0
   10.5162    6.4245    0.0000 C   0  0
    9.3731    7.3491    0.0000 C   0  0
   10.0429    5.7486    0.0000 C   0  0
   10.3912    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 14 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090040

> <Synonyms>
LMPR01090040

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090040

> <Canonical_Smiles>
C\C(=C/1\C\C(=C/C=O)\C=C1)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
27191

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.0000    7.3944    0.0000 C   0  0
    5.0000    6.5971    0.0000 C   0  0
    5.6906    6.1978    0.0000 C   0  0
    6.3823    6.5971    0.0000 C   0  0
    6.3823    7.3944    0.0000 C   0  0
    5.6906    7.7937    0.0000 C   0  0
    5.1774    8.4055    0.0000 C   0  0
    6.2049    8.4055    0.0000 C   0  0
    7.0739    7.7937    0.0000 C   0  0
    7.0739    6.1978    0.0000 C   0  0
    7.7655    7.3944    0.0000 C   0  0
    8.4572    7.7937    0.0000 C   0  0
    8.4572    8.5935    0.0000 C   0  0
    9.1490    7.3944    0.0000 C   0  0
    9.8406    7.7937    0.0000 C   0  0
   10.5323    7.3944    0.0000 C   0  0
   10.5323    6.5971    0.0000 C   0  0
   11.2239    6.1978    0.0000 C   0  0
    9.8406    6.1978    0.0000 C   0  0
   11.2239    5.3981    0.0000 C   0  0
   11.9156    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 10 11  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090041

> <Synonyms>
LMPR01090041

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090041

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C1=CC2=C(CCCC2(C)C)C1

> <MMDid>
27192

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.0000    7.3945    0.0000 C   0  0
    5.0000    6.5972    0.0000 C   0  0
    5.6907    6.1979    0.0000 C   0  0
    6.3824    6.5972    0.0000 C   0  0
    6.3824    7.3945    0.0000 C   0  0
    5.6907    7.7938    0.0000 C   0  0
    7.0740    7.7938    0.0000 C   0  0
    7.0740    6.1979    0.0000 C   0  0
    7.7657    7.3945    0.0000 C   0  0
    8.4574    7.7938    0.0000 C   0  0
    8.4574    8.5935    0.0000 C   0  0
    9.1493    7.3945    0.0000 C   0  0
    9.8409    7.7938    0.0000 C   0  0
   10.5326    7.3945    0.0000 C   0  0
   10.5326    6.5972    0.0000 C   0  0
   11.2243    6.1979    0.0000 C   0  0
    9.8409    6.1979    0.0000 C   0  0
   11.2243    5.3980    0.0000 C   0  0
   11.9160    5.0000    0.0000 O   0  0
    5.6907    8.5924    0.0000 C   0  0
    6.3824    5.7986    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
  8  9  1  0
  6 20  1  0
  4 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090042

> <Synonyms>
LMPR01090042

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090042

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C1=CC2=C(C)CCCC2(C)C1

> <MMDid>
27193

> <Molecular_Formula>
C20H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.198365

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    5.0000    6.9306    0.0000 C   0  0
    5.0000    6.1057    0.0000 C   0  0
    5.7146    5.6926    0.0000 C   0  0
    6.4301    6.1057    0.0000 C   0  0
    6.4301    6.9306    0.0000 C   0  0
    5.7146    7.3438    0.0000 C   0  0
    5.1835    7.9769    0.0000 C   0  0
    6.2466    7.9769    0.0000 C   0  0
    7.0741    5.5918    0.0000 C   0  0
    7.8760    5.7752    0.0000 C   0  0
    8.2308    6.5175    0.0000 C   0  0
    7.8760    7.2576    0.0000 C   0  0
    7.0741    7.4374    0.0000 C   0  0
    8.6111    7.6343    0.0000 C   0  0
    8.6111    8.4605    0.0000 C   0  0
    9.3961    7.3766    0.0000 C   0  0
   10.1603    7.6913    0.0000 C   0  0
   10.9075    7.3389    0.0000 C   0  0
   10.9075    6.5127    0.0000 C   0  0
   11.6973    6.2698    0.0000 C   0  0
   11.6973    5.4436    0.0000 C   0  0
   12.3947    5.0000    0.0000 O   0  0
   10.2697    5.9879    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  5 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090043

> <Synonyms>
LMPR01090043

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090043

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C1=CC2=C(CCC1)CCCC2(C)C

> <MMDid>
27194

> <Molecular_Formula>
C22H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.229665

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    5.0000    7.4741    0.0000 C   0  0
    5.0000    6.6503    0.0000 C   0  0
    5.7136    6.2377    0.0000 C   0  0
    6.4283    6.6503    0.0000 C   0  0
    6.4283    7.4741    0.0000 C   0  0
    5.7136    7.8866    0.0000 C   0  0
    5.1833    8.5188    0.0000 C   0  0
    6.2449    8.5188    0.0000 C   0  0
    7.1428    7.8866    0.0000 C   0  0
    7.1428    6.2377    0.0000 C   0  0
    7.8575    7.4741    0.0000 C   0  0
    8.5722    7.8866    0.0000 C   0  0
    8.5722    8.7130    0.0000 C   0  0
    9.2870    7.4741    0.0000 C   0  0
   10.0016    7.8866    0.0000 C   0  0
   10.7163    7.4741    0.0000 C   0  0
   10.7163    6.6503    0.0000 C   0  0
   11.4309    6.2377    0.0000 C   0  0
   10.0016    6.2377    0.0000 C   0  0
   11.4309    5.4113    0.0000 C   0  0
   12.1456    5.0000    0.0000 O   0  0
    7.8575    6.6490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 11 22  1  0
 10 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090044

> <Synonyms>
LMPR01090044

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090044

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C1=CC2=C(CCCC2(C)C)CC1

> <MMDid>
27195

> <Molecular_Formula>
C21H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.214015

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    5.0000    6.4076    0.0000 C   0  0
    5.0000    5.5829    0.0000 C   0  0
    5.7142    5.1700    0.0000 C   0  0
    6.4296    5.5829    0.0000 C   0  0
    6.4296    6.4076    0.0000 C   0  0
    5.7142    6.8205    0.0000 C   0  0
    5.1835    7.4533    0.0000 C   0  0
    6.2461    7.4533    0.0000 C   0  0
    7.0125    5.0000    0.0000 C   0  0
    7.8359    5.0000    0.0000 C   0  0
    8.4177    5.5829    0.0000 C   0  0
    8.4177    6.4076    0.0000 C   0  0
    7.8359    6.9882    0.0000 C   0  0
    7.0125    6.9882    0.0000 C   0  0
    8.4214    7.5699    0.0000 C   0  0
    9.2290    7.3974    0.0000 C   0  0
    8.4214    8.3958    0.0000 C   0  0
    9.8605    7.9294    0.0000 C   0  0
   10.6657    7.7473    0.0000 C   0  0
   10.6657    6.9214    0.0000 C   0  0
   11.4589    6.6919    0.0000 C   0  0
   11.4589    5.8660    0.0000 C   0  0
   12.2398    5.5975    0.0000 O   0  0
    9.9820    6.4586    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  5 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR01090045

> <Synonyms>
LMPR01090045

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR01090045

> <Canonical_Smiles>
C\C(=C/C=O)\C=C/C=C(\C)/C1=CC2=C(CCCC1)CCCC2(C)C

> <MMDid>
27196

> <Molecular_Formula>
C23H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.245315

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    5.7145    7.0626    0.0000 C   0  0
    5.7145    6.2376    0.0000 C   0  0
    6.4292    5.8250    0.0000 C   0  0
    7.1427    6.2388    0.0000 C   0  0
    7.1427    7.0638    0.0000 C   0  0
    6.4281    7.4751    0.0000 C   0  0
    7.8573    7.4763    0.0000 C   0  0
    7.8573    5.8262    0.0000 C   0  0
    8.5719    7.0638    0.0000 C   0  0
    9.2866    7.4763    0.0000 C   0  0
    9.2866    8.3014    0.0000 C   0  0
   10.0013    7.0638    0.0000 C   0  0
   10.7158    7.4763    0.0000 C   0  0
   11.4305    7.0638    0.0000 C   0  0
   12.1451    7.4763    0.0000 C   0  0
   12.1451    8.3014    0.0000 C   0  0
   12.8598    7.0638    0.0000 C   0  0
   13.5732    7.4763    0.0000 C   0  0
   14.2878    7.0638    0.0000 O   0  0
   13.5732    8.3014    0.0000 O   0  0
    5.0000    7.4751    0.0000 C   0  0
   15.0025    7.4763    0.0000 C   0  0
   15.7170    7.0638    0.0000 C   0  0
    6.4281    8.3002    0.0000 C   0  0
    5.0000    5.8250    0.0000 O   0  0
    5.0000    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
 22 19  1  0
 22 23  1  0
  6 24  1  0
  2 25  1  0
 25 26  1  0
M  END
> <Source>
LipidMaps
KEGG_Drug

> <Source_Id>
LMPR01090046
D00316

> <Synonyms>
LMPR01090046
Etretinate (JAN/USAN/INN)
 Tegison (TN)

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMPR01090046

> <Canonical_Smiles>
CCOC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)cc(OC)c(C)c1C

> <MMDid>
27197

> <Molecular_Formula>
C23H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.219495

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
    6.1915    7.3297    0.0000 C   0  0
    6.1915    6.4749    0.0000 C   0  0
    6.9318    6.0474    0.0000 C   0  0
    7.6722    6.4749    0.0000 C   0  0
    7.6722    7.3297    0.0000 C   0  0
    6.9318    7.7571    0.0000 C   0  0
    6.9318    8.2998    0.0000 O   0  0
    6.9318    5.5207    0.0000 O   0  0
    8.2110    7.6408    0.0000 C   0  0
    5.6001    7.6712    0.0000 O   0  0
    5.0000    7.3248    0.0000 C   0  0
    5.6029    6.1350    0.0000 O   0  0
    5.0130    6.4757    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   11.9233    5.9840    0.0000 C   0  0
   12.7735    6.4749    0.0000 C   0  0
   13.6237    5.9840    0.0000 C   0  0
   14.4740    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
   13.6237    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  3  8  2  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 42 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 24 17  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 29 27  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 34 32  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 39 37  1  0
M  STY  1   1 MUL
M  SAL   1 15  14  15  16  17  22  24  25  26  27  28  29  30  31  32  33
M  SAL   1 10  34  35  36  37  38  39  40  41  42  43
M  SBL   1  2  14  18
M  SPA   1  5  14  15  16  17  22
M  SMT   1 5
M  SDI   1  4    8.1739    5.0000    8.1739    6.9245
M  SDI   1  4   11.3429    6.9245   11.3429    5.0000
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR02010002

> <Synonyms>
LMPR02010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR02010002

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27198

> <Molecular_Formula>
C39H58O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.43351

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    6.1915    7.3297    0.0000 C   0  0
    6.1915    6.4749    0.0000 C   0  0
    6.9318    6.0474    0.0000 C   0  0
    7.6722    6.4749    0.0000 C   0  0
    7.6722    7.3297    0.0000 C   0  0
    6.9318    7.7571    0.0000 C   0  0
    6.9318    8.2998    0.0000 O   0  0
    6.9318    5.5207    0.0000 O   0  0
    8.2110    7.6408    0.0000 C   0  0
    5.6001    7.6712    0.0000 O   0  0
    5.0000    7.3248    0.0000 C   0  0
    5.6029    6.1350    0.0000 O   0  0
    5.0130    6.4757    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   11.9233    5.9840    0.0000 C   0  0
   12.7735    6.4749    0.0000 C   0  0
   13.6237    5.9840    0.0000 C   0  0
   14.4740    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
   13.6237    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
    8.5224    5.9840    0.0000 C   0  0
    9.3726    6.4749    0.0000 C   0  0
   10.2228    5.9840    0.0000 C   0  0
   11.0731    6.4749    0.0000 C   0  0
   10.2228    5.2023    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  3  8  2  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 52 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 24 17  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 29 27  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 34 32  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 39 37  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 44 42  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 49 47  1  0
M  STY  1   1 MUL
M  SAL   1 15  14  15  16  17  22  24  25  26  27  28  29  30  31  32  33
M  SAL   1 15  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
M  SAL   1  5  49  50  51  52  53
M  SBL   1  2  14  18
M  SPA   1  5  14  15  16  17  22
M  SMT   1 7
M  SDI   1  4    8.1739    5.0000    8.1739    6.9245
M  SDI   1  4   11.3429    6.9245   11.3429    5.0000
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR02010005

> <Synonyms>
LMPR02010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR02010005

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27199

> <Molecular_Formula>
C49H74O4

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.55871

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    7.6688    7.8131    0.0000 C   0  0
    6.7798    7.3002    0.0000 C   0  0
    6.7798    6.2726    0.0000 C   0  0
    7.6688    5.7580    0.0000 C   0  0
    8.5561    6.2726    0.0000 C   0  0
    8.5561    7.3002    0.0000 C   0  0
    7.6688    8.6783    0.0000 O   0  0
    7.6688    5.0000    0.0000 O   0  0
    9.3263    7.7449    0.0000 C   0  0
    9.1676    5.9175    0.0000 C   0  0
    9.8182    6.2931    0.0000 C   0  0
   10.4688    5.9175    0.0000 C   0  0
   11.1195    6.2931    0.0000 C   0  0
   11.7700    5.9175    0.0000 C   0  0
   12.4206    6.2931    0.0000 C   0  0
   13.0714    5.9175    0.0000 C   0  0
   13.7218    6.2931    0.0000 C   0  0
   14.3725    5.9175    0.0000 C   0  0
   15.0232    6.2931    0.0000 C   0  0
   15.6736    5.9175    0.0000 C   0  0
   16.3244    6.2931    0.0000 C   0  0
   16.9750    5.9175    0.0000 C   0  0
   17.6256    6.2931    0.0000 C   0  0
   18.2762    5.9175    0.0000 C   0  0
   18.9268    6.2931    0.0000 C   0  0
   19.5774    5.9175    0.0000 C   0  0
   20.2280    6.2931    0.0000 C   0  0
   20.8787    5.9175    0.0000 C   0  0
   21.5292    6.2931    0.0000 C   0  0
   22.1799    5.9175    0.0000 C   0  0
   22.8305    6.2931    0.0000 C   0  0
   23.4810    5.9175    0.0000 C   0  0
   24.1317    6.2931    0.0000 C   0  0
   10.4688    5.1666    0.0000 C   0  0
   13.0714    5.1666    0.0000 C   0  0
   15.6736    5.1666    0.0000 C   0  0
   18.2762    5.1666    0.0000 C   0  0
   20.8787    5.1666    0.0000 C   0  0
   23.4810    5.1666    0.0000 C   0  0
    5.8898    7.8139    0.0000 C   0  0
    5.0000    7.3002    0.0000 C   0  0
    5.0000    6.2726    0.0000 C   0  0
    5.8898    5.7589    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  2  0
  4  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 12 34  1  0
 16 35  1  0
 20 36  1  0
 24 37  1  0
 28 38  1  0
 32 39  1  0
  2 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43  3  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR02030001

> <Synonyms>
LMPR02030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR02030001

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C)\C)\C)\C)\C)C

> <MMDid>
27200

> <Molecular_Formula>
C41H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.42803

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
    5.0000    9.8988    0.0000 C   0  0
    5.4028    9.1980    0.0000 C   0  0
    6.2235    9.1980    0.0000 C   0  0
    6.6105    8.5025    0.0000 C   0  0
    5.0000    8.5025    0.0000 C   0  0
    7.4209    8.5025    0.0000 C   0  0
    7.8180    7.8075    0.0000 C   0  0
    8.6284    7.8075    0.0000 C   0  0
    9.0205    7.1070    0.0000 C   0  0
    7.4209    7.1070    0.0000 C   0  0
    9.8469    7.1070    0.0000 C   0  0
   10.2389    6.4012    0.0000 C   0  0
   11.0546    6.4012    0.0000 C   0  0
    9.8469    5.7109    0.0000 C   0  0
   11.4352    5.7538    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   15.0774    5.7538    0.0000 O   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
   12.2456    5.7538    0.0000 C   0  0
   12.6532    6.4440    0.0000 C   0  0
   13.4536    6.4440    0.0000 C   0  0
   13.8557    5.7538    0.0000 C   0  0
   12.2456    7.1498    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  4  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 15 16  1  0
 15 13  1  0
 55 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 22 19  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 27 25  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 33 36  1  0
 32 30  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 38 41  1  0
 37 35  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 43 46  1  0
 42 40  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 48 51  1  0
 47 45  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 53 56  1  0
 52 50  1  0
M  STY  1   1 MUL
M  SAL   1 15  16  17  18  19  20  22  23  24  25  26  27  28  29  30  31
M  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
M  SAL   1 10  47  48  49  50  51  52  53  54  55  56
M  SBL   1  2  18  20
M  SPA   1  5  16  17  18  19  20
M  SMT   1 8
M  SDI   1  4   14.2092    7.7740   14.2092    5.0000
M  SDI   1  4   11.7523    5.0000   11.7523    7.7740
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03010005

> <Synonyms>
LMPR03010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03010005

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CO)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
27201

> <Molecular_Formula>
C55H90O

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.699165

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    5.0000    8.0206    0.0000 C   0  0
    5.2648    7.5599    0.0000 C   0  0
    5.8042    7.5599    0.0000 C   0  0
    6.0586    7.1028    0.0000 C   0  0
    5.0000    7.1028    0.0000 C   0  0
    6.5913    7.1028    0.0000 C   0  0
    6.8524    6.6459    0.0000 C   0  0
    7.3851    6.6459    0.0000 C   0  0
    7.6428    6.1854    0.0000 C   0  0
    6.5913    6.1854    0.0000 C   0  0
    8.1859    6.1854    0.0000 C   0  0
    8.4437    5.7215    0.0000 C   0  0
    8.9798    5.7215    0.0000 C   0  0
    9.2408    5.2678    0.0000 C   0  0
    8.1859    5.2678    0.0000 C   0  0
    9.9797    5.2678    0.0000 C   0  0
   10.2514    5.7215    0.0000 C   0  0
   10.7772    5.7215    0.0000 C   0  0
   11.0418    5.2678    0.0000 C   0  0
    9.9797    6.1854    0.0000 C   0  0
   11.5709    5.2678    0.0000 C   0  0
   11.8390    5.7215    0.0000 C   0  0
   12.3682    5.7215    0.0000 C   0  0
   12.6328    5.2678    0.0000 C   0  0
   11.5709    6.1854    0.0000 C   0  0
   13.2000    5.2678    0.0000 C   0  0
   18.3823    6.1854    0.0000 C   0  0
   18.6435    5.7215    0.0000 C   0  0
   19.1796    5.7215    0.0000 C   0  0
   19.4444    5.2678    0.0000 C   0  0
   20.1832    5.2678    0.0000 C   0  0
   20.4478    5.7215    0.0000 C   0  0
   20.9804    5.7215    0.0000 C   0  0
   21.2416    5.2678    0.0000 C   0  0
   20.1832    6.1854    0.0000 C   0  0
   21.7743    5.2678    0.0000 C   0  0
   22.0422    5.7215    0.0000 C   0  0
   22.5683    5.7215    0.0000 C   0  0
   22.8326    5.2678    0.0000 C   0  0
   21.7743    6.1854    0.0000 C   0  0
   13.3719    6.1854    0.0000 C   0  0
   13.6296    5.7215    0.0000 C   0  0
   14.1690    5.7215    0.0000 C   0  0
   14.4337    5.2678    0.0000 C   0  0
   15.1691    5.2678    0.0000 C   0  0
   15.4372    5.7215    0.0000 C   0  0
   15.9664    5.7215    0.0000 C   0  0
   16.2312    5.2678    0.0000 C   0  0
   15.1691    6.1854    0.0000 C   0  0
   16.7603    5.2678    0.0000 C   0  0
   17.0316    5.7215    0.0000 C   0  0
   17.5576    5.7215    0.0000 C   0  0
   17.8186    5.2678    0.0000 C   0  0
   16.7603    6.1854    0.0000 C   0  0
   18.3479    5.2678    0.0000 C   0  0
   25.0000    5.2307    0.0000 O   0  0
   24.2842    5.6441    0.0000 P   0  0
   23.6565    5.2817    0.0000 O   0  0
   24.2842    6.2629    0.0000 O   0  0
   24.4568    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  4  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
  9 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 19 21  1  0
 24 26  1  0
 14 16  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 32 35  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 34 36  1  0
 30 31  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 46 49  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 51 54  1  0
 48 50  1  0
 53 55  1  0
 44 45  1  0
 26 42  1  0
 28 55  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 57 60  1  0
 58 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03020001

> <Synonyms>
LMPR03020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03020001

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/COP(=O)(O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
27202

> <Molecular_Formula>
C55H91O4P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.665497

$$$$

  SciTegic01210910592D

 71 71  0  0  0  0            999 V2000
   19.0382    8.7077    0.0000 C   0  0
   18.7102    8.1370    0.0000 C   0  0
   18.0418    8.1370    0.0000 C   0  0
   17.7266    7.5705    0.0000 C   0  0
   19.0382    7.5705    0.0000 C   0  0
   17.0665    7.5705    0.0000 C   0  0
   16.7431    7.0044    0.0000 C   0  0
   16.0830    7.0044    0.0000 C   0  0
   15.7637    6.4338    0.0000 C   0  0
   17.0665    6.4338    0.0000 C   0  0
   15.0907    6.4338    0.0000 C   0  0
   14.7714    5.8590    0.0000 C   0  0
   14.1070    5.8590    0.0000 C   0  0
   15.0907    5.2968    0.0000 C   0  0
   13.7970    5.3318    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
    9.1401    5.2859    0.0000 O   0  0
   10.0270    5.7981    0.0000 P   0  0
   10.8047    5.3490    0.0000 O   0  0
   10.0270    6.5649    0.0000 O   0  0
    9.8131    5.0000    0.0000 O   0  0
    8.9513    6.1151    0.0000 C   0  0
    8.2754    7.1611    0.0000 O   0  0
    7.1059    6.8186    0.0000 C   0  0
    5.5663    6.2340    0.0000 O   0  0
    5.0000    6.9738    0.0000 O   0  0
    7.7818    6.4168    0.0000 C   0  0
    5.9592    7.0926    0.0000 C   0  0
    6.5895    6.0559    0.0000 C   0  0
    6.3976    7.2275    0.0000 C   0  0
    7.7818    7.5762    0.0000 O   0  0
    6.3976    7.8239    0.0000 O   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
   13.1370    5.3318    0.0000 C   0  0
   12.8050    5.8939    0.0000 C   0  0
   12.1531    5.8939    0.0000 C   0  0
   13.1370    6.4688    0.0000 C   0  0
   11.8178    5.3490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  4  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 16  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 25 26  1  0
 26 27  1  0
 27 31  1  0
 28 32  1  0
 29 31  1  0
 32 30  1  0
 30 25  1  0
 31 32  1  0
 15 13  1  0
 27 33  1  0
 30 34  1  0
 33 35  1  0
 25 20  1  0
 71 22  1  0
 18 36  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 37 36  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 42 41  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 49 51  1  0
 47 46  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 52 51  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 59 61  1  0
 57 56  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 64 66  1  0
 62 61  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 67 66  1  0
M  STY  1   1 MUL
M  SAL   1 15  16  17  18  19  36  37  38  39  40  41  42  43  44  45  46
M  SAL   1 15  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61
M  SAL   1 10  62  63  64  65  66  67  68  69  70  71
M  SBL   1  2  17  35
M  SPA   1  5  16  17  18  19  36
M  SMT   1 8
M  SDI   1  4   13.5435    6.5479   13.5435    5.0416
M  SDI   1  4   11.2526    5.0416   11.2526    6.5479
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03020002

> <Synonyms>
LMPR03020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03020002

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/COP(=O)(O)OC1OC(CO)C(O)C(O)C1O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
27203

> <Molecular_Formula>
C61H101O9P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.718322

$$$$

  SciTegic01210910592D

 77 77  0  0  0  0            999 V2000
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   14.6718    9.0355    0.0000 C   0  0
   15.2078    9.7674    0.0000 C   0  0
   16.0160    9.7674    0.0000 C   0  0
   14.8037   10.4674    0.0000 C   0  0
   16.4201    9.0674    0.0000 C   0  0
   17.2283    9.0674    0.0000 O   0  0
   11.4413    9.0344    0.0000 C   0  0
   11.0388    8.3369    0.0000 C   0  0
   10.2336    8.3369    0.0000 C   0  0
    9.8309    9.0344    0.0000 C   0  0
    9.8309    7.6397    0.0000 C   0  0
    9.0259    7.6397    0.0000 C   0  0
    8.6233    6.9425    0.0000 C   0  0
    7.8182    6.9425    0.0000 C   0  0
    7.4154    6.2450    0.0000 C   0  0
    7.4154    7.6397    0.0000 C   0  0
    6.6102    6.2450    0.0000 C   0  0
    6.2077    5.5477    0.0000 C   0  0
    5.4024    5.5477    0.0000 C   0  0
    5.0000    4.8505    0.0000 C   0  0
    5.0000    6.2450    0.0000 C   0  0
   17.9014    9.4561    0.0000 P   0  0
   18.6085    9.0478    0.0000 O   0  0
   17.7451    8.8727    0.0000 O   0  0
   17.9014   10.0560    0.0000 O   0  0
   19.9490    9.6492    0.0000 C   0  0
   19.4016    8.6497    0.0000 C   0  0  1  0  0  0
   20.4900    8.9876    0.0000 O   0  0
   21.5987    8.7236    0.0000 C   0  0
   22.1462    9.7231    0.0000 C   0  0  1  0  0  0
   21.0577    9.3854    0.0000 C   0  0
   22.1623   10.3870    0.0000 O   0  0
   19.2826    9.4827    0.0000 O   0  0
   20.6154    9.7683    0.0000 O   0  0
   22.4717    9.0305    0.0000 C   0  0
   22.4479    9.5065    0.0000 O   0  0
   22.9000    8.7211    0.0000 O   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
   12.2465    9.0344    0.0000 C   0  0
   12.6513    9.7355    0.0000 C   0  0
   13.4595    9.7355    0.0000 C   0  0
   12.2472   10.4355    0.0000 C   0  0
   13.8636    9.0355    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 73 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 11 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
  6  7  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  1
 35 34  1  1
 35 36  1  0
 36 31  1  0
 28 32  1  0
 35 37  1  0
 31 38  1  0
 36 39  1  0
 34 40  1  0
 40 41  2  0
 40 42  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 45 47  1  0
 47  1  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 50 52  1  0
 52 43  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 55 57  1  0
 57 48  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 60 62  1  0
 62 53  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 65 67  1  0
 67 58  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 70 72  1  0
 72 63  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 75 77  1  0
 77 68  1  0
M  STY  1   1 MUL
M  SAL   1 15   1   2   3   4   5  43  44  45  46  47  48  49  50  51  52
M  SAL   1 15  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
M  SAL   1 10  68  69  70  71  72  73  74  75  76  77
M  SBL   1  2   5  10
M  SPA   1  5   1   2   3   4   5
M  SMT   1 8
M  SDI   1  4   14.1360   10.6169   14.1360    7.8245
M  SDI   1  4   11.7084    7.8245   11.7084   10.6169
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03020004

> <Synonyms>
LMPR03020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03020004

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/COP(=O)(O)O[C@@H]1OC([C@H](O)C(O)C1O)C(=O)O)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
27204

> <Molecular_Formula>
C66H107O10P

> <H_Count>
107

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1090.760187

$$$$

  SciTegic01210910592D

 93 94  0  0  0  0            999 V2000
   25.0000    9.9110    0.0000 C   0  0
   24.6355    9.2768    0.0000 C   0  0
   23.8929    9.2768    0.0000 C   0  0
   23.5426    8.6475    0.0000 C   0  0
   25.0000    8.6475    0.0000 C   0  0
   22.8093    8.6475    0.0000 C   0  0
   22.4499    8.0185    0.0000 C   0  0
   21.7166    8.0185    0.0000 C   0  0
   21.3617    7.3845    0.0000 C   0  0
   22.8093    7.3845    0.0000 C   0  0
   20.6140    7.3845    0.0000 C   0  0
   20.2592    6.7459    0.0000 C   0  0
   19.5211    6.7459    0.0000 C   0  0
   20.6140    6.1213    0.0000 C   0  0
   19.1766    6.1601    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   12.1117    6.0955    0.0000 O   0  0
   13.0688    6.6482    0.0000 P   0  0
   12.8507    5.8340    0.0000 O   0  0
   14.0025    6.1091    0.0000 O   0  0
   14.9879    6.6782    0.0000 P   0  0
   15.8521    6.1793    0.0000 O   0  0
   14.9879    7.5301    0.0000 O   0  0
   13.0688    7.5301    0.0000 O   0  0
   14.7503    5.7914    0.0000 O   0  0
   11.5778    6.9193    0.0000 C   0  0
   11.0947    7.6669    0.0000 O   0  0
   10.2590    7.4221    0.0000 C   0  0
   11.0132    6.4493    0.0000 N   0  0
    9.1588    7.0043    0.0000 O   0  0
    8.7541    7.5330    0.0000 O   0  0
   10.7420    7.1349    0.0000 C   0  0
    9.4396    7.6179    0.0000 C   0  0
    9.8900    6.8771    0.0000 C   0  0
    9.9815    8.2448    0.0000 C   0  0
   10.5854    8.7475    0.0000 O   0  0
   10.5854    5.5940    0.0000 C   0  0
   10.8302    5.0000    0.0000 C   0  0
    9.9815    5.5940    0.0000 O   0  0
    7.7781    7.2981    0.0000 C   0  0
    7.2947    8.0456    0.0000 O   0  0
    6.4593    7.8007    0.0000 C   0  0
    5.3591    7.3830    0.0000 O   0  0
    5.0000    7.8661    0.0000 O   0  0
    6.9423    7.5136    0.0000 C   0  0
    5.6399    7.9966    0.0000 C   0  0
    6.0902    7.2555    0.0000 C   0  0
    6.9423    8.6175    0.0000 N   0  0
    7.4464    9.1214    0.0000 C   0  0
    6.8904    9.6774    0.0000 C   0  0
    7.9449    9.1214    0.0000 O   0  0
    6.0964    8.4294    0.0000 C   0  0
    6.3175    8.8122    0.0000 O   0  0
    5.6148    8.4294    0.0000 O   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
   18.4433    6.1601    0.0000 C   0  0
   18.0744    6.7847    0.0000 C   0  0
   17.3502    6.7847    0.0000 C   0  0
   16.9863    6.1601    0.0000 C   0  0
   18.4433    7.4234    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  4  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 15 16  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  2  0
 25 29  1  0
 92 26  1  0
 30 31  1  0
 31 32  1  0
 32 37  1  0
 33 36  1  0
 34 38  1  0
 35 37  1  0
 32 39  1  0
 39 40  1  0
 33 41  1  0
 41 42  1  0
 41 43  2  0
 44 45  1  0
 45 46  1  0
 46 50  1  0
 47 51  1  0
 48 50  1  0
 44 35  1  0
 51 49  1  0
 49 44  1  0
 51 50  1  0
 38 36  1  0
 36 30  1  0
 37 38  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 46 56  1  0
 56 57  2  0
 56 58  1  0
 15 13  1  0
 30 21  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 60 63  1  0
 59 19  1  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 65 68  1  0
 64 62  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 70 73  1  0
 69 67  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 75 78  1  0
 74 72  1  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 80 83  1  0
 79 77  1  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 85 88  1  0
 84 82  1  0
 89 90  1  0
 90 91  2  0
 91 92  1  0
 90 93  1  0
 89 87  1  0
M  STY  1   1 MUL
M  SAL   1 15  16  17  18  19  20  59  60  61  62  63  64  65  66  67  68
M  SAL   1 15  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
M  SAL   1 10  84  85  86  87  88  89  90  91  92  93
M  SBL   1  2  18  27
M  SPA   1  5  16  17  18  19  20
M  SMT   1 8
M  SDI   1  4   18.9059    8.0415   18.9059    5.3243
M  SDI   1  4   16.4216    5.3243   16.4216    8.0415
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03030002

> <Synonyms>
LMPR03030002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03030002

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/COP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(C(O)C(O)C2NC(=O)C)C(=O)O)C(O)C1NC(=O)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C

> <MMDid>
27205

> <Molecular_Formula>
C71H116N2O18P2

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.769842

$$$$

  SciTegic01210910592D

133134  0  0  0  0            999 V2000
   25.0000   21.7045    0.0000 C   0  0
   24.6498   21.0954    0.0000 C   0  0
   23.9364   21.0954    0.0000 C   0  0
   23.5999   20.4908    0.0000 C   0  0
   25.0000   20.4908    0.0000 C   0  0
   22.8955   20.4908    0.0000 C   0  0
   22.5503   19.8866    0.0000 C   0  0
   21.8457   19.8866    0.0000 C   0  0
   21.5049   19.2776    0.0000 C   0  0
   22.8955   19.2776    0.0000 C   0  0
   20.7866   19.2776    0.0000 C   0  0
   20.4457   18.6641    0.0000 C   0  0
   19.7367   18.6641    0.0000 C   0  0
   20.7866   18.0640    0.0000 C   0  0
   19.4058   18.1014    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   12.6189   18.0392    0.0000 O   0  0
   13.5383   18.5702    0.0000 P   0  0
   13.3289   17.7880    0.0000 O   0  0
   14.4353   18.0523    0.0000 O   0  0
   15.3820   18.5990    0.0000 P   0  0
   16.2121   18.1198    0.0000 O   0  0
   15.3820   19.4175    0.0000 O   0  0
   13.5383   19.4175    0.0000 O   0  0
   15.1537   17.7472    0.0000 O   0  0
   12.0534   18.6938    0.0000 C   0  0  2  0  0  0
   11.5355   19.4953    0.0000 O   0  0
   10.6394   19.2328    0.0000 C   0  0
   11.4479   18.1898    0.0000 N   0  0
    9.4596   18.7850    0.0000 O   0  0
    9.0255   19.3518    0.0000 O   0  0
   11.1573   18.9249    0.0000 C   0  0  1  0  0  0
    9.7606   19.4428    0.0000 C   0  0  1  0  0  0
   10.2436   18.6484    0.0000 C   0  0
   10.3418   20.1151    0.0000 C   0  0
   10.9894   20.6541    0.0000 O   0  0
   10.9894   17.2726    0.0000 C   0  0
   11.2519   16.6357    0.0000 C   0  0
   10.3418   17.2726    0.0000 O   0  0
    7.9790   19.1000    0.0000 C   0  0  2  0  0  0
    7.4607   19.9015    0.0000 O   0  0
    6.5649   19.6390    0.0000 C   0  0
    7.3733   18.5959    0.0000 N   0  0
    5.3851   19.1910    0.0000 O   0  0
    5.0000   19.7090    0.0000 O   0  0
    7.0828   19.3310    0.0000 C   0  0  1  0  0  0
    5.6862   19.8490    0.0000 C   0  0  1  0  0  0
    6.1691   19.0543    0.0000 C   0  0
    6.2673   20.5212    0.0000 C   0  0
    6.9149   21.0602    0.0000 O   0  0
    6.9149   17.6787    0.0000 C   0  0
    7.1774   17.0415    0.0000 C   0  0
    6.2673   17.6787    0.0000 O   0  0
    8.9802   18.2317    0.0000 C   0  0  2  0  0  0
    8.3501   18.5328    0.0000 C   0  0
    8.9802   17.5458    0.0000 C   0  0
    8.2065   16.7615    0.0000 N   0  0
    8.5844   15.9774    0.0000 C   0  0
    9.6031   17.2026    0.0000 O   0  0
    9.3335   15.9774    0.0000 C   0  0
    8.2554   15.3894    0.0000 C   0  0
    7.5203   15.3894    0.0000 O   0  0
    8.6369   14.6543    0.0000 N   0  0
    8.2554   13.9683    0.0000 C   0  0
    8.5634   13.3802    0.0000 C   0  0
    8.2100   12.8409    0.0000 C   0  0
    8.5984   12.2040    0.0000 C   0  0
    9.2077   12.2040    0.0000 O   0  0
    8.1084   11.3708    0.0000 N   0  0
    8.5495   10.6357    0.0000 C   0  0
    8.1084    9.9498    0.0000 C   0  0
    7.3243    9.9498    0.0000 O   0  0
    9.1377   10.6357    0.0000 C   0  0
    9.6732   10.2438    0.0000 C   0  0
   10.2893   10.6357    0.0000 C   0  0
   11.1469   10.2438    0.0000 C   0  0
   11.9799   10.8317    0.0000 C   0  0
   11.1469    9.4597    0.0000 N   0  0
    8.4409    9.2637    0.0000 N   0  0
    8.0105    8.5775    0.0000 C   0  0
    8.4409    7.9403    0.0000 C   0  0
    7.8633    7.2052    0.0000 N   0  0
    8.4516    6.3233    0.0000 C   0  0
    8.0630    5.6372    0.0000 C   0  0
    9.3335    7.9403    0.0000 O   0  0
    8.6230    5.0000    0.0000 O   0  0
    7.2893    5.6372    0.0000 O   0  0
    7.1774    8.5775    0.0000 C   0  0
    9.2356    6.3233    0.0000 C   0  0
    7.4643   13.9857    0.0000 C   0  0
    7.0232   13.2156    0.0000 O   0  0
    6.9288   14.5179    0.0000 O   0  0
   12.7661   10.3886    0.0000 O   0  0
   11.9799   11.5132    0.0000 O   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
   18.7013   18.1014    0.0000 C   0  0
   18.3470   18.7014    0.0000 C   0  0
   17.6513   18.7014    0.0000 C   0  0
   17.3017   18.1014    0.0000 C   0  0
   18.7013   19.3149    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
  4  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 15 16  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  2  0
 25 29  1  0
132 26  1  0
 15 13  1  0
 30 36  1  1
 30 31  1  0
 31 32  1  0
 32 37  1  0
 33 36  1  0
 34 38  1  0
 35 37  1  0
 36 38  1  1
 37 38  1  1
 32 39  1  0
 39 40  1  0
 33 41  1  0
 41 42  1  0
 41 43  2  0
 44 50  1  1
 44 45  1  0
 45 46  1  0
 46 51  1  0
 47 50  1  0
 48 52  1  0
 49 51  1  0
 50 52  1  1
 51 52  1  1
 46 53  1  0
 53 54  1  0
 47 55  1  0
 55 56  1  0
 55 57  2  0
 44 35  1  0
 58 34  1  0
 58 59  1  1
 58 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  2  0
 62 64  1  0
 62 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 74 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 75 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 85 89  2  0
 88 90  2  0
 88 91  1  0
 84 92  1  0
 87 93  1  0
 94 95  2  0
 94 96  1  0
 68 94  1  0
 71 73  1  0
 81 97  2  0
 81 98  1  0
 30 21  1  0
 99100  1  0
100101  2  0
101102  1  0
100103  1  0
 99 19  1  0
104105  1  0
105106  2  0
106107  1  0
105108  1  0
104102  1  0
109110  1  0
110111  2  0
111112  1  0
110113  1  0
109107  1  0
114115  1  0
115116  2  0
116117  1  0
115118  1  0
114112  1  0
119120  1  0
120121  2  0
121122  1  0
120123  1  0
119117  1  0
124125  1  0
125126  2  0
126127  1  0
125128  1  0
124122  1  0
129130  1  0
130131  2  0
131132  1  0
130133  1  0
129127  1  0
M  STY  1   1 MUL
M  SAL   1 15  16  17  18  19  20  99 100 101 102 103 104 105 106 107 108
M  SAL   1 15 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123
M  SAL   1 10 124 125 126 127 128 129 130 131 132 133
M  SBL   1  2  18  27
M  SPA   1  5  16  17  18  19  20
M  SMT   1 8
M  SDI   1  4   19.1458   19.9087   19.1458   17.2985
M  SDI   1  4   16.7593   17.2985   16.7593   19.9087
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03030003

> <Synonyms>
LMPR03030003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03030003

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(=O)O)NC(=O)CCC(NC(=O)C(C)NC(=O)[C@@H](C)OC1[C@H](NC(=O)C)[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/C
C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)OC(CO)[C@H]1O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
27206

> <Molecular_Formula>
C95H156N8O28P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
8

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1919.050436

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   23.4274    5.5358    0.0000 O   0  0
   22.6599    5.0957    0.0000 C   0  0
   21.8921    5.5357    0.0000 C   0  0
   21.1243    5.5357    0.0000 C   0  0
   20.3565    5.0957    0.0000 C   0  0
   19.5886    5.0957    0.0000 C   0  0
   18.8208    5.5357    0.0000 C   0  0
   18.0530    5.5357    0.0000 C   0  0
   17.2851    5.0957    0.0000 C   0  0
   16.5174    5.5357    0.0000 C   0  0
   15.7495    5.0957    0.0000 C   0  0
   14.9817    5.5357    0.0000 C   0  0
   14.2138    5.0957    0.0000 C   0  0
   13.4460    5.5357    0.0000 C   0  0
   12.6782    5.0957    0.0000 C   0  0
   11.9103    5.5357    0.0000 C   0  0
   11.1426    5.0957    0.0000 C   0  0
   10.3747    5.5357    0.0000 C   0  0
    9.6069    5.0957    0.0000 C   0  0
    8.8391    5.5357    0.0000 C   0  0
    8.0712    5.0957    0.0000 C   0  0
    7.3034    5.5357    0.0000 C   0  0
    6.5356    5.0957    0.0000 C   0  0
    5.7678    5.5357    0.0000 C   0  0
    5.0000    5.0957    0.0000 C   0  0
   20.6871    6.0551    0.0000 C   0  0
   17.6157    6.0551    0.0000 C   0  0
   14.9817    6.1619    0.0000 C   0  0
   11.9103    6.1619    0.0000 C   0  0
    8.8391    6.1619    0.0000 C   0  0
    5.7678    6.1619    0.0000 C   0  0
   19.5886    5.0957    0.0000 C   0  0
   18.8208    5.5357    0.0000 C   0  0
   18.0530    5.5357    0.0000 C   0  0
   17.2851    5.0957    0.0000 C   0  0
   17.6157    6.0551    0.0000 C   0  0
   19.5886    5.0957    0.0000 C   0  0
   18.8208    5.5357    0.0000 C   0  0
   18.0530    5.5357    0.0000 C   0  0
   17.2851    5.0957    0.0000 C   0  0
   17.6157    6.0551    0.0000 C   0  0
   19.5886    5.0957    0.0000 C   0  0
   18.8208    5.5357    0.0000 C   0  0
   18.0530    5.5357    0.0000 C   0  0
   17.2851    5.0957    0.0000 C   0  0
   17.6157    6.0551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 45 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  1  0
  8 27  1  0
 12 28  1  0
 16 29  1  0
 20 30  1  0
 24 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 32  9  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 37 35  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 42 40  1  0
M  STY  1   1 MUL
M  SAL   1 15   6   7   8   9  27  32  33  34  35  36  37  38  39  40  41
M  SAL   1  5  42  43  44  45  46
M  SBL   1  2   5   9
M  SPA   1  5   6   7   8   9  27
M  SMT   1 4
M  SDI   1  4   19.9163    6.7192   19.9163    4.4427
M  SDI   1  4   16.9048    4.4427   16.9048    6.7192
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03040008

> <Synonyms>
LMPR03040008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03040008

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC\C(=C\CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CC\C(=C/CO)\C)\C)\C)\C)\C)\C

> <MMDid>
27207

> <Molecular_Formula>
C45H80O

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.620915

$$$$

  SciTegic01210910592D

 96 95  0  0  0  0            999 V2000
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   14.8460    8.7768    0.0000 C   0  0
   15.3915    9.5218    0.0000 C   0  0  1  0  0  0
   16.2143    9.5218    0.0000 C   0  0
   14.9802   10.2344    0.0000 C   0  0
   16.6257    8.8092    0.0000 C   0  0
   17.4485    8.8092    0.0000 O   0  0
   11.5573    8.7756    0.0000 C   0  0
   11.1475    8.0656    0.0000 C   0  0
   10.3278    8.0656    0.0000 C   0  0
    9.9179    8.7756    0.0000 C   0  0
    9.9179    7.3558    0.0000 C   0  0
    9.0984    7.3558    0.0000 C   0  0
    8.6886    6.6461    0.0000 C   0  0
    7.8689    6.6461    0.0000 C   0  0
    7.4589    5.9361    0.0000 C   0  0
    7.4589    7.3558    0.0000 C   0  0
    6.6392    5.9361    0.0000 C   0  0
    6.2295    5.2262    0.0000 C   0  0
    5.4098    5.2262    0.0000 C   0  0
    5.0000    4.5165    0.0000 C   0  0
    5.0000    5.9361    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
   12.3770    8.7756    0.0000 C   0  0
   12.7890    9.4894    0.0000 C   0  0
   13.6118    9.4894    0.0000 C   0  0
   12.3777   10.2019    0.0000 C   0  0
   14.0232    8.7768    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
 10 11  1  0
 92 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
  6  7  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 31  1  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 36 27  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 41 32  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 46 37  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 49 51  1  0
 51 42  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 56 47  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 59 61  1  0
 61 52  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 64 66  1  0
 66 57  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 71 62  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 74 76  1  0
 76 67  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 81 72  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 84 86  1  0
 86 77  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 89 91  1  0
 91 82  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 94 96  1  0
 96 87  1  0
M  STY  1   1 MUL
M  SAL   1 15   1   2   3   4   5  27  28  29  30  31  32  33  34  35  36
M  SAL   1 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   1 15  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
M  SAL   1 15  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81
M  SAL   1 15  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96
M  SBL   1  2   5  10
M  SPA   1  5   1   2   3   4   5
M  SMT   1 15
M  SDI   1  4   14.4636   10.7179   14.4636    8.3045
M  SDI   1  4   11.8308    8.3045   11.8308   10.7179
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070001

> <Synonyms>
LMPR03070001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070001

> <Canonical_Smiles>
C[C@H](CCO)CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC
C=C(C)C

> <MMDid>
27208

> <Molecular_Formula>
C95H156O

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1313.215615

$$$$

  SciTegic01210910592D

 86 85  0  0  0  0            999 V2000
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   14.8459    8.7770    0.0000 C   0  0
   15.3916    9.5220    0.0000 C   0  0  1  0  0  0
   16.2143    9.5220    0.0000 C   0  0
   14.9801   10.2346    0.0000 C   0  0
   16.6257    8.8094    0.0000 C   0  0
   17.4484    8.8094    0.0000 O   0  0
   11.5573    8.7758    0.0000 C   0  0
   11.1475    8.0658    0.0000 C   0  0
   10.3277    8.0658    0.0000 C   0  0
    9.9178    8.7758    0.0000 C   0  0
    9.9178    7.3559    0.0000 C   0  0
    9.0983    7.3559    0.0000 C   0  0
    8.6886    6.6462    0.0000 C   0  0
    7.8689    6.6462    0.0000 C   0  0
    7.4589    5.9362    0.0000 C   0  0
    7.4589    7.3559    0.0000 C   0  0
    6.6392    5.9362    0.0000 C   0  0
    6.2294    5.2265    0.0000 C   0  0
    5.4097    5.2265    0.0000 C   0  0
    5.0000    4.5166    0.0000 C   0  0
    5.0000    5.9362    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
 10 11  1  0
 82 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
  6  7  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 31  1  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 36 27  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 41 32  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 46 37  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 49 51  1  0
 51 42  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 56 47  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 59 61  1  0
 61 52  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 64 66  1  0
 66 57  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 71 62  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 74 76  1  0
 76 67  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 81 72  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 84 86  1  0
 86 77  1  0
M  STY  1   1 MUL
M  SAL   1 15   1   2   3   4   5  27  28  29  30  31  32  33  34  35  36
M  SAL   1 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   1 15  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
M  SAL   1 15  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81
M  SAL   1  5  82  83  84  85  86
M  SBL   1  2   5  10
M  SPA   1  5   1   2   3   4   5
M  SMT   1 13
M  SDI   1  4   14.4636   10.7180   14.4636    8.3047
M  SDI   1  4   11.8307    8.3047   11.8307   10.7180
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070002

> <Synonyms>
LMPR03070002

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070002

> <Canonical_Smiles>
C[C@H](CCO)CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27209

> <Molecular_Formula>
C85H140O

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
85

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1177.090415

$$$$

  SciTegic01210910592D

 91 90  0  0  0  0            999 V2000
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   14.8459    8.7770    0.0000 C   0  0
   15.3916    9.5220    0.0000 C   0  0  1  0  0  0
   16.2143    9.5220    0.0000 C   0  0
   14.9801   10.2346    0.0000 C   0  0
   16.6257    8.8094    0.0000 C   0  0
   17.4484    8.8094    0.0000 O   0  0
   11.5573    8.7758    0.0000 C   0  0
   11.1475    8.0658    0.0000 C   0  0
   10.3277    8.0658    0.0000 C   0  0
    9.9178    8.7758    0.0000 C   0  0
    9.9178    7.3559    0.0000 C   0  0
    9.0983    7.3559    0.0000 C   0  0
    8.6886    6.6462    0.0000 C   0  0
    7.8689    6.6462    0.0000 C   0  0
    7.4589    5.9362    0.0000 C   0  0
    7.4589    7.3559    0.0000 C   0  0
    6.6392    5.9362    0.0000 C   0  0
    6.2294    5.2265    0.0000 C   0  0
    5.4097    5.2265    0.0000 C   0  0
    5.0000    4.5166    0.0000 C   0  0
    5.0000    5.9362    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
 10 11  1  0
 87 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
  6  7  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 31  1  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 36 27  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 41 32  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 46 37  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 49 51  1  0
 51 42  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 56 47  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 59 61  1  0
 61 52  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 64 66  1  0
 66 57  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 71 62  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 74 76  1  0
 76 67  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 81 72  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 84 86  1  0
 86 77  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 89 91  1  0
 91 82  1  0
M  STY  1   1 MUL
M  SAL   1 15   1   2   3   4   5  27  28  29  30  31  32  33  34  35  36
M  SAL   1 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   1 15  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
M  SAL   1 15  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81
M  SAL   1 10  82  83  84  85  86  87  88  89  90  91
M  SBL   1  2   5  10
M  SPA   1  5   1   2   3   4   5
M  SMT   1 14
M  SDI   1  4   11.8307    8.3047   11.8307   10.7180
M  SDI   1  4   14.4636   10.7180   14.4636    8.3047
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070003

> <Synonyms>
LMPR03070003

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070003

> <Canonical_Smiles>
C[C@H](CCO)CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27210

> <Molecular_Formula>
C90H148O

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
90

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1245.153015

$$$$

  SciTegic01210910592D

101100  0  0  0  0            999 V2000
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   14.8459    8.7770    0.0000 C   0  0
   15.3916    9.5220    0.0000 C   0  0  1  0  0  0
   16.2143    9.5220    0.0000 C   0  0
   14.9801   10.2346    0.0000 C   0  0
   16.6257    8.8094    0.0000 C   0  0
   17.4484    8.8094    0.0000 O   0  0
   11.5573    8.7758    0.0000 C   0  0
   11.1475    8.0658    0.0000 C   0  0
   10.3277    8.0658    0.0000 C   0  0
    9.9178    8.7758    0.0000 C   0  0
    9.9178    7.3559    0.0000 C   0  0
    9.0983    7.3559    0.0000 C   0  0
    8.6886    6.6462    0.0000 C   0  0
    7.8689    6.6462    0.0000 C   0  0
    7.4589    5.9362    0.0000 C   0  0
    7.4589    7.3559    0.0000 C   0  0
    6.6392    5.9362    0.0000 C   0  0
    6.2294    5.2265    0.0000 C   0  0
    5.4097    5.2265    0.0000 C   0  0
    5.0000    4.5166    0.0000 C   0  0
    5.0000    5.9362    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
   12.3769    8.7758    0.0000 C   0  0
   12.7890    9.4895    0.0000 C   0  0
   13.6118    9.4895    0.0000 C   0  0
   12.3776   10.2021    0.0000 C   0  0
   14.0232    8.7770    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
 10 11  1  0
 97 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
  6  7  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 31  1  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 36 27  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 41 32  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 46 37  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 49 51  1  0
 51 42  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 56 47  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 59 61  1  0
 61 52  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 64 66  1  0
 66 57  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 71 62  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 74 76  1  0
 76 67  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 81 72  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 84 86  1  0
 86 77  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 89 91  1  0
 91 82  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 94 96  1  0
 96 87  1  0
 97 98  1  0
 98 99  2  0
 98100  1  0
 99101  1  0
101 92  1  0
M  STY  1   1 MUL
M  SAL   1 15   1   2   3   4   5  27  28  29  30  31  32  33  34  35  36
M  SAL   1 15  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
M  SAL   1 15  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
M  SAL   1 15  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81
M  SAL   1 15  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96
M  SAL   1  5  97  98  99 100 101
M  SBL   1  2   5  10
M  SPA   1  5   1   2   3   4   5
M  SMT   1 16
M  SDI   1  4   14.4636   10.7180   14.4636    8.3047
M  SDI   1  4   11.8307    8.3047   11.8307   10.7180
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070004

> <Synonyms>
LMPR03070004

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070004

> <Canonical_Smiles>
C[C@H](CCO)CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(/C)\CC
\C=C(/C)\CCC=C(C)C

> <MMDid>
27211

> <Molecular_Formula>
C100H164O

> <H_Count>
164

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
100

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1381.278215

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   12.3761    9.0553    0.0000 C   0  0
   12.7881    9.7690    0.0000 C   0  0
   13.6109    9.7690    0.0000 C   0  0
   12.3768   10.4815    0.0000 C   0  0
   14.0222    9.0565    0.0000 C   0  0
   14.8448    9.0565    0.0000 C   0  0
   15.3904    9.8015    0.0000 C   0  0  1  0  0  0
   16.2130    9.8015    0.0000 C   0  0
   14.9791   10.5140    0.0000 C   0  0
   16.6244    9.0890    0.0000 O   0  0
   11.5565    9.0553    0.0000 C   0  0
   11.1468    8.3454    0.0000 C   0  0
   10.3272    8.3454    0.0000 C   0  0
    9.9173    9.0553    0.0000 C   0  0
    9.9173    7.6357    0.0000 C   0  0
    9.0978    7.6357    0.0000 C   0  0
    8.6882    6.9260    0.0000 C   0  0
    7.8685    6.9260    0.0000 C   0  0
    7.4586    6.2161    0.0000 C   0  0
    7.4586    7.6357    0.0000 C   0  0
    6.6390    6.2161    0.0000 C   0  0
    6.2293    5.5064    0.0000 C   0  0
    5.4097    5.5064    0.0000 C   0  0
    5.0000    4.7966    0.0000 C   0  0
    5.0000    6.2161    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  6  7  1  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   1   2   3   4   5
M  SBL   1  2   5   9
M  SDI   1  4   14.3187   10.7174   14.3187    8.5999
M  SDI   1  4   11.7368    8.5999   11.7368   10.7174
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070023

> <Synonyms>
LMPR03070023

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070023

> <Canonical_Smiles>
C[C@H](CO)CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
27212

> <Molecular_Formula>
C24H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.323565

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   12.4457    9.0936    0.0000 C   0  0
   12.8616    9.8140    0.0000 C   0  0
   13.6921    9.8140    0.0000 C   0  0
   12.4464   10.5333    0.0000 C   0  0
   14.1073    9.0948    0.0000 C   0  0
   14.9377    9.0948    0.0000 C   0  0
   15.4884    9.8468    0.0000 C   0  0  1  0  0  0
   16.3188    9.8468    0.0000 C   0  0
   15.0732   10.5661    0.0000 C   0  0
   16.7341    9.1276    0.0000 O   0  0
   11.6184    9.0936    0.0000 C   0  0
   11.2048    8.3770    0.0000 C   0  0
   10.3775    8.3770    0.0000 C   0  0
    9.9637    9.0936    0.0000 C   0  0
    9.9637    7.6605    0.0000 C   0  0
    9.1365    7.6605    0.0000 C   0  0
    8.7230    6.9441    0.0000 C   0  0
    7.8956    6.9441    0.0000 C   0  0
    7.4818    6.2276    0.0000 C   0  0
    7.4818    7.6605    0.0000 C   0  0
    6.6545    6.2276    0.0000 C   0  0
    6.2409    5.5112    0.0000 C   0  0
    5.4136    5.5112    0.0000 C   0  0
    5.0000    4.7947    0.0000 C   0  0
    5.0000    6.2276    0.0000 C   0  0
   16.6957   10.3618    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  6  7  1  0
  8 26  2  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   1   2   3   4   5
M  SBL   1  2   5   9
M  SDI   1  4   11.8003    8.6338   11.8003   10.7713
M  SDI   1  4   14.4066   10.7713   14.4066    8.6338
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070024

> <Synonyms>
LMPR03070024

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070024

> <Canonical_Smiles>
C[C@@H](CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C(=O)O

> <MMDid>
27213

> <Molecular_Formula>
C24H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.30283

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   12.5088    9.1283    0.0000 C   0  0
   12.9283    9.8548    0.0000 C   0  0
   13.7658    9.8548    0.0000 C   0  0
   12.5095   10.5801    0.0000 C   0  0
   14.1845    9.1295    0.0000 C   0  0
   15.0219    9.1295    0.0000 C   0  0
   15.5773    9.8878    0.0000 C   0  0  1  0  0  0
   16.4147    9.8878    0.0000 C   0  0
   15.1586   10.6132    0.0000 C   0  0
   16.8335    9.1625    0.0000 C   0  0
   11.6745    9.1283    0.0000 C   0  0
   11.2574    8.4056    0.0000 C   0  0
   10.4231    8.4056    0.0000 C   0  0
   10.0058    9.1283    0.0000 C   0  0
   10.0058    7.6831    0.0000 C   0  0
    9.1717    7.6831    0.0000 C   0  0
    8.7545    6.9606    0.0000 C   0  0
    7.9201    6.9606    0.0000 C   0  0
    7.5028    6.2380    0.0000 C   0  0
    7.5028    7.6831    0.0000 C   0  0
    6.6685    6.2380    0.0000 C   0  0
    6.2514    5.5155    0.0000 C   0  0
    5.4171    5.5155    0.0000 C   0  0
    5.0000    4.7930    0.0000 C   0  0
    5.0000    6.2380    0.0000 C   0  0
   16.4863    8.6687    0.0000 O   0  0
   17.5237    9.1627    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  6  7  1  0
 10 26  2  0
 10 27  1  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   1   2   3   4   5
M  SBL   1  2   5   9
M  SDI   1  4   14.4864   10.8202   14.4864    8.6646
M  SDI   1  4   11.8579    8.6646   11.8579   10.8202
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03070025

> <Synonyms>
LMPR03070025

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03070025

> <Canonical_Smiles>
C[C@@H](CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)CC(=O)O

> <MMDid>
27214

> <Molecular_Formula>
C25H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.31848

$$$$

  SciTegic01210910592D

100 99  0  0  0  0            999 V2000
    8.0555    6.7641    0.0000 C   0  0
    8.2262    7.0598    0.0000 C   0  0
    8.5670    7.0598    0.0000 C   0  0
    8.0558    7.3549    0.0000 C   0  0
    8.7374    6.7646    0.0000 C   0  0
    9.0782    6.7646    0.0000 C   0  0
    9.2489    7.0603    0.0000 C   0  0
    9.5897    7.0603    0.0000 C   0  0
    9.0785    7.3554    0.0000 C   0  0
    9.7601    6.7651    0.0000 C   0  0
   10.1009    6.7651    0.0000 C   0  0
   10.2715    7.0608    0.0000 C   0  0
   10.6123    7.0608    0.0000 C   0  0
   10.1011    7.3559    0.0000 C   0  0
   10.7827    6.7657    0.0000 C   0  0
   11.1235    6.7657    0.0000 C   0  0
   11.2942    7.0613    0.0000 C   0  0
   11.6350    7.0613    0.0000 C   0  0
   11.1238    7.3565    0.0000 C   0  0
   11.8054    6.7662    0.0000 C   0  0
   12.1461    6.7662    0.0000 C   0  0
   12.3168    7.0618    0.0000 C   0  0
   12.6576    7.0618    0.0000 C   0  0
   12.1464    7.3570    0.0000 C   0  0
   12.8280    6.7668    0.0000 C   0  0
   13.1688    6.7668    0.0000 C   0  0
   13.3395    7.0624    0.0000 C   0  0
   13.6803    7.0624    0.0000 C   0  0
   13.1691    7.3575    0.0000 C   0  0
   13.8507    6.7673    0.0000 C   0  0
   14.1914    6.7673    0.0000 C   0  0
   14.3621    7.0629    0.0000 C   0  0
   14.7029    7.0629    0.0000 C   0  0
   14.1917    7.3580    0.0000 C   0  0
   14.8733    6.7677    0.0000 C   0  0
   15.2141    6.7677    0.0000 C   0  0
   15.3848    7.0633    0.0000 C   0  0
   15.7256    7.0633    0.0000 C   0  0
   15.2144    7.3585    0.0000 C   0  0
   15.8960    6.7683    0.0000 C   0  0
   16.2367    6.7683    0.0000 C   0  0
   16.4075    7.0640    0.0000 C   0  0
   16.7483    7.0640    0.0000 C   0  0
   16.2371    7.3590    0.0000 C   0  0
   16.9187    6.7688    0.0000 C   0  0
   17.2595    6.7688    0.0000 C   0  0
   17.4302    7.0644    0.0000 C   0  0
   17.7709    7.0644    0.0000 C   0  0
   17.2598    7.3596    0.0000 C   0  0
   17.9413    6.7693    0.0000 C   0  0
   18.2821    6.7693    0.0000 C   0  0
   18.4528    7.0650    0.0000 C   0  0
   18.7936    7.0650    0.0000 C   0  0
   18.2824    7.3601    0.0000 C   0  0
   18.9640    6.7699    0.0000 C   0  0
   19.3048    6.7699    0.0000 C   0  0
   19.4755    7.0655    0.0000 C   0  0
   19.8162    7.0655    0.0000 C   0  0
   19.3051    7.3606    0.0000 C   0  0
   19.9866    6.7704    0.0000 C   0  0
   20.3274    6.7704    0.0000 C   0  0
   20.4981    7.0660    0.0000 C   0  0
   20.8389    7.0660    0.0000 C   0  0
   20.3277    7.3611    0.0000 C   0  0
   21.0093    6.7709    0.0000 C   0  0
   21.3501    6.7709    0.0000 C   0  0
   21.5208    7.0666    0.0000 C   0  0
   21.8616    7.0666    0.0000 C   0  0
   21.3504    7.3616    0.0000 C   0  0
   22.0320    6.7714    0.0000 C   0  0
   22.3728    6.7714    0.0000 C   0  0
   22.5434    7.0671    0.0000 C   0  0
   22.8842    7.0671    0.0000 C   0  0
   22.3731    7.3622    0.0000 C   0  0
   23.0546    6.7719    0.0000 C   0  0
   23.3954    6.7719    0.0000 C   0  0
   23.5661    7.0676    0.0000 C   0  0  1  0  0  0
   23.9069    7.0676    0.0000 C   0  0
   23.3957    7.3627    0.0000 C   0  0
   24.0773    6.7724    0.0000 C   0  0
   24.4181    6.7724    0.0000 O   0  0
    7.7160    6.7641    0.0000 C   0  0
    7.5463    6.4700    0.0000 C   0  0
    7.2068    6.4700    0.0000 C   0  0
    7.0370    6.7641    0.0000 C   0  0
    7.0370    6.1761    0.0000 C   0  0
    6.6975    6.1761    0.0000 C   0  0
    6.5278    5.8821    0.0000 C   0  0
    6.1883    5.8821    0.0000 C   0  0
    6.0185    5.5880    0.0000 C   0  0
    6.0185    6.1761    0.0000 C   0  0
    5.6790    5.5880    0.0000 C   0  0
    5.5092    5.2940    0.0000 C   0  0
    5.1697    5.2940    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.0000    5.5880    0.0000 C   0  0
   24.7018    6.9362    0.0000 P   0  0
   25.0000    6.7641    0.0000 O   0  0
   24.6360    6.6903    0.0000 O   0  0
   24.7018    7.1892    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  6
 78 80  1  0
 80 81  1  0
  1 82  1  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 89 91  1  0
 90 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 94 96  1  0
 81 97  1  0
 97 98  1  0
 97 99  1  0
 97100  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR03080001

> <Synonyms>
LMPR03080001

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR03080001

> <Canonical_Smiles>
C[C@H](CCOP(=O)(O)O)CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(/C)\CC\C
=C(/C)\CCC=C(C)C

> <MMDid>
27215

> <Molecular_Formula>
C95H157O4P

> <H_Count>
157

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1393.181947

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    7.2079    7.2223    0.0000 C   0  0  1  0  0  0
    7.9418    6.7918    0.0000 C   0  0  2  0  0  0
    6.4746    6.7954    0.0000 C   0  0  2  0  0  0
    7.2195    8.0727    0.0000 C   0  0
    8.6787    7.2152    0.0000 C   0  0  1  0  0  0
    7.9418    5.9419    0.0000 C   0  0
    7.9268    7.6458    0.0000 C   0  0
    6.4710    5.9491    0.0000 C   0  0  1  0  0  0
    5.7296    7.2303    0.0000 C   0  0
    6.4674    7.6493    0.0000 C   0  0
    7.9526    8.4927    0.0000 C   0  0
    8.6823    8.0621    0.0000 C   0  0  2  0  0  0
    9.4091    6.7882    0.0000 C   0  0
    8.6787    6.5487    0.0000 C   0  0
    7.2006    5.5221    0.0000 C   0  0
    5.7296    5.5221    0.0000 C   0  0
    5.0000    6.7954    0.0000 C   0  0
    9.4235    8.4783    0.0000 C   0  0  2  0  0  0
   10.1387    7.2044    0.0000 C   0  0
    5.0000    5.9491    0.0000 C   0  0
    5.2075    5.0000    0.0000 C   0  0
    6.1647    5.0870    0.0000 C   0  0
   10.1423    8.0513    0.0000 C   0  0  1  0  0  0
    9.4305    9.3172    0.0000 C   0  0
    9.4235    7.7355    0.0000 C   0  0
   10.8720    8.4675    0.0000 C   0  0  2  0  0  0
   10.8792    9.3028    0.0000 C   0  0
   11.3541    7.5875    0.0000 C   0  0
   12.2882    7.5875    0.0000 C   0  0
   11.1401    6.7886    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  0
  3 10  1  1
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  6
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  2  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  1  0
 18 25  1  6
 23 26  1  0
 24 27  1  0
 26 28  1  6
 28 29  1  0
 28 30  1  0
  8 15  1  1
 12 11  1  6
 17 20  1  0
 23 19  1  6
 26 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000000

> <Synonyms>
LMPR04000000

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000000

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C=C[C@@H]12

> <MMDid>
27216

> <Molecular_Formula>
C30H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.39125

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
   15.5335    7.9869    0.0000 C   0  0
   10.6315    8.3798    0.0000 C   0  0
   10.6339    9.1910    0.0000 C   0  0
    9.2329    9.1952    0.0000 C   0  0
    9.2304    8.3840    0.0000 C   0  0  1  0  0  0
    9.9318    7.9742    0.0000 C   0  0
    5.0000    6.7847    0.0000 C   0  0
    5.0000    5.9735    0.0000 C   0  0
    5.7026    5.5741    0.0000 C   0  0
    5.7026    7.1965    0.0000 C   0  0
    6.4010    6.7847    0.0000 C   0  0  1  0  0  0
    6.3975    5.9735    0.0000 C   0  0
    7.0969    5.5692    0.0000 C   0  0
    7.8001    5.9674    0.0000 C   0  0
    7.1039    7.1916    0.0000 C   0  0
    7.8036    6.7738    0.0000 C   0  0  2  0  0  0
    7.8206    8.4016    0.0000 C   0  0
    7.1051    8.0047    0.0000 C   0  0
    8.5194    7.9869    0.0000 C   0  0
    8.5068    7.1715    0.0000 C   0  0  1  0  0  0
    9.2053    6.7531    0.0000 C   0  0
    9.9167    7.1497    0.0000 C   0  0
    6.3937    7.5959    0.0000 C   0  0
    5.1206    5.0000    0.0000 C   0  0
    6.2730    5.0000    0.0000 C   0  0
    8.4987    6.3603    0.0000 C   0  0
    9.2225    7.5751    0.0000 C   0  0
    7.7956    7.5876    0.0000 C   0  0
   11.3276    7.9786    0.0000 C   0  0
   12.0307    8.3822    0.0000 C   0  0
   11.3234    7.1674    0.0000 C   0  0
   12.7296    7.9786    0.0000 C   0  0
   13.4285    8.3863    0.0000 C   0  0  2  0  0  0
   14.1315    7.9828    0.0000 C   0  0
   14.8304    8.3905    0.0000 C   0  0  1  0  0  0
   14.1273    7.1716    0.0000 O   0  0
   14.8262    9.2017    0.0000 O   0  0
   13.4243    9.1976    0.0000 O   0  0
   15.5293    7.1757    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  4  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  9 12  1  0
 11 10  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 15 16  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  1  0
 19  5  1  0
 20 21  1  0
 21 22  1  0
 22  6  1  0
 11 23  1  1
  9 24  1  0
  9 25  1  0
 20 26  1  6
  5 27  1  6
 16 28  1  1
  2 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  1  1  0
 36 34  1  6
 35 37  1  1
 33 38  1  1
  1 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000004

> <Synonyms>
LMPR04000004

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000004

> <Canonical_Smiles>
CC(CC[C@@H](O)C(O)[C@@H](O)CO)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27217

> <Molecular_Formula>
C35H62O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.46481

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    7.1045    5.5737    0.0000 C   0  0
    7.8074    5.9795    0.0000 C   0  0
    7.8074    6.7910    0.0000 C   0  0  2  0  0  0
    7.1045    7.1968    0.0000 C   0  0
    8.5102    7.1968    0.0000 C   0  0  1  0  0  0
    8.5102    8.0084    0.0000 C   0  0
    7.8074    8.4142    0.0000 C   0  0
    7.1045    8.0084    0.0000 C   0  0
    9.2131    6.7910    0.0000 C   0  0
    9.9159    7.1968    0.0000 C   0  0
    9.2131    8.4142    0.0000 C   0  0  1  0  0  0
    9.2122    9.2258    0.0000 C   0  0
    9.9159    8.0084    0.0000 C   0  0
   10.6194    8.4157    0.0000 C   0  0
   10.6185    9.2273    0.0000 C   0  0
    6.4016    7.6013    0.0000 C   0  0
    7.8074    7.6013    0.0000 C   0  0
    8.5102    6.3866    0.0000 C   0  0
    9.2131    7.6040    0.0000 C   0  0
   11.3215    8.0114    0.0000 C   0  0
   12.0244    8.4172    0.0000 C   0  0
   12.7272    8.0114    0.0000 C   0  0
   14.1329    8.0114    0.0000 C   0  0  2  0  0  0
   14.8358    8.4172    0.0000 C   0  0  2  0  0  0
   15.5387    8.0114    0.0000 C   0  0
   14.1329    7.2012    0.0000 O   0  0
   14.8358    9.2274    0.0000 O   0  0
   15.5387    7.2012    0.0000 N   0  0
   13.4301    8.4172    0.0000 C   0  0  2  0  0  0
   13.4301    9.2274    0.0000 O   0  0
   11.3215    7.2012    0.0000 C   0  0
    5.0000    6.7850    0.0000 C   0  0
    5.0035    5.9734    0.0000 C   0  0
    5.7081    5.5769    0.0000 C   0  0
    5.7011    7.2001    0.0000 C   0  0
    6.4016    6.7910    0.0000 C   0  0  1  0  0  0
    6.4016    5.9795    0.0000 C   0  0
    5.1284    5.0000    0.0000 C   0  0
    6.2813    5.0050    0.0000 C   0  0
 37  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 36  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  5  9  1  0
  9 10  1  0
 10 13  1  0
 11  6  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
 36 16  1  1
  3 17  1  1
  5 18  1  6
 11 19  1  6
 20 31  1  0
 21 20  1  0
 22 21  1  0
 29 22  1  0
 23 29  1  0
 24 23  1  0
 25 24  1  0
 23 26  1  6
 24 27  1  1
 25 28  1  0
 29 30  1  1
 32 33  1  0
 32 35  1  0
 33 34  1  0
 34 37  1  0
 36 35  1  0
 36 37  1  0
 34 38  1  0
 34 39  1  0
 14 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000005

> <Synonyms>
LMPR04000005

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000005

> <Canonical_Smiles>
CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CN)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27218

> <Molecular_Formula>
C35H63NO3

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.480794

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    5.0000    6.6230    0.0000 C   0  0
    5.0000    5.8112    0.0000 C   0  0
    5.7031    5.4052    0.0000 C   0  0
    6.4062    5.8112    0.0000 C   0  0
    6.4062    6.6230    0.0000 C   0  0  2  0  0  0
    5.7031    7.0290    0.0000 C   0  0
    7.1093    5.4052    0.0000 C   0  0
    7.8124    5.8112    0.0000 C   0  0
    7.8124    6.6230    0.0000 C   0  0  2  0  0  0
    7.1093    7.0290    0.0000 C   0  0
    8.5155    7.0290    0.0000 C   0  0  1  0  0  0
    8.5155    7.8408    0.0000 C   0  0
    7.8124    8.2468    0.0000 C   0  0
    7.1093    7.8408    0.0000 C   0  0
    9.2185    6.6230    0.0000 C   0  0
    9.9216    7.0290    0.0000 C   0  0
    9.2185    8.2468    0.0000 C   0  0  1  0  0  0
    9.2177    9.0586    0.0000 C   0  0
    9.9216    7.8408    0.0000 C   0  0
   10.6254    8.2482    0.0000 C   0  0
   10.6245    9.0601    0.0000 C   0  0
    6.4062    7.4335    0.0000 C   0  0
    7.8124    7.4335    0.0000 C   0  0
    6.4050    5.0000    0.0000 C   0  0
    5.0012    5.0000    0.0000 C   0  0
    8.5155    6.2185    0.0000 C   0  0
    9.2185    7.4363    0.0000 C   0  0
   11.3277    7.8438    0.0000 C   0  0
   12.0308    8.2497    0.0000 C   0  0
   12.7338    7.8438    0.0000 C   0  0  1  0  0  0
   14.1401    7.8438    0.0000 C   0  0  2  0  0  0
   14.8431    8.2497    0.0000 C   0  0  1  0  0  0
   15.5463    7.8438    0.0000 C   0  0
   14.1401    7.0333    0.0000 O   0  0
   15.5463    7.0333    0.0000 O   0  0
   13.4370    8.2497    0.0000 C   0  0  2  0  0  0
   13.4370    9.0602    0.0000 O   0  0
   11.3277    7.0333    0.0000 C   0  0
   12.7338    7.0333    0.0000 O   0  0
   14.8431    9.0602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 19  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 18 21  1  0
  5 22  1  1
  9 23  1  1
  3 24  1  0
  3 25  1  0
 11 26  1  6
 17 27  1  6
 29 28  1  0
 30 29  1  0
 36 30  1  0
 31 36  1  0
 32 31  1  0
 33 32  1  0
 31 34  1  6
 33 35  1  0
 36 37  1  1
 28 38  1  0
 30 39  1  1
 32 40  1  6
 20 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000006

> <Synonyms>
LMPR04000006

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000006

> <Canonical_Smiles>
CC(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27219

> <Molecular_Formula>
C35H62O5

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.459725

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
   12.0322    8.3852    0.0000 C   0  0
   12.7349    7.9795    0.0000 C   0  0  2  0  0  0
   14.1404    7.9795    0.0000 C   0  0  2  0  0  0
   14.8432    8.3852    0.0000 C   0  0  2  0  0  0
   15.5459    7.9795    0.0000 C   0  0
   14.1404    7.1694    0.0000 O   0  0
   14.8432    9.1967    0.0000 O   0  0
   15.5459    7.1694    0.0000 N   0  0
   13.4377    8.3852    0.0000 C   0  0  2  0  0  0
   13.4377    9.1953    0.0000 O   0  0
   11.3294    7.1694    0.0000 C   0  0
   12.7349    7.1694    0.0000 O   0  0
   10.6331    8.3808    0.0000 C   0  0
   10.6355    9.1922    0.0000 C   0  0
    9.2341    9.1964    0.0000 C   0  0
    9.2316    8.3850    0.0000 C   0  0  1  0  0  0
    9.9332    7.9750    0.0000 C   0  0
    5.0000    6.7852    0.0000 C   0  0
    5.0000    5.9738    0.0000 C   0  0
    5.7028    5.5743    0.0000 C   0  0
    5.7028    7.1972    0.0000 C   0  0
    6.4014    6.7852    0.0000 C   0  0  1  0  0  0
    6.3979    5.9738    0.0000 C   0  0
    7.0974    5.5694    0.0000 C   0  0
    7.8009    5.9677    0.0000 C   0  0
    7.1045    7.1923    0.0000 C   0  0
    7.8044    6.7743    0.0000 C   0  0  2  0  0  0
    7.8214    8.4025    0.0000 C   0  0
    7.1056    8.0056    0.0000 C   0  0
    8.5204    7.9878    0.0000 C   0  0
    8.5078    7.1721    0.0000 C   0  0  1  0  0  0
    9.2065    6.7536    0.0000 C   0  0
    9.9181    7.1503    0.0000 C   0  0
    6.3941    7.5967    0.0000 C   0  0
    5.1207    5.0000    0.0000 C   0  0
    6.2734    5.0000    0.0000 C   0  0
    8.4997    6.3607    0.0000 C   0  0
    9.2238    7.5758    0.0000 C   0  0
    7.7964    7.5884    0.0000 C   0  0
   11.3294    7.9795    0.0000 C   0  0
  1 40  1  0
  2  1  1  0
  9  2  1  0
  3  9  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  6
  4  7  1  1
  5  8  1  0
  9 10  1  1
 40 11  1  0
  2 12  1  6
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 20 23  1  0
 22 21  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 26 27  1  0
 26 29  1  0
 27 31  1  0
 30 28  1  0
 28 29  1  0
 30 31  1  0
 30 16  1  0
 31 32  1  0
 32 33  1  0
 33 17  1  0
 22 34  1  1
 20 35  1  0
 20 36  1  0
 31 37  1  6
 16 38  1  6
 27 39  1  1
 13 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000007

> <Synonyms>
LMPR04000007

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000007

> <Canonical_Smiles>
CC(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27220

> <Molecular_Formula>
C35H63NO4

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.475709

$$$$

  SciTegic01210910592D

 51 56  0  0  0  0            999 V2000
   11.3526    7.1774    0.0000 C   0  0
   12.0580    8.3976    0.0000 C   0  0
   12.7633    7.9904    0.0000 C   0  0
   14.1740    7.9904    0.0000 C   0  0
   14.8792    8.3976    0.0000 C   0  0
   15.5846    7.9904    0.0000 C   0  0
   14.1740    7.1774    0.0000 O   0  0
   14.8792    9.2107    0.0000 O   0  0
   13.4686    8.3976    0.0000 C   0  0
   13.4686    9.2107    0.0000 O   0  0
   16.9940    7.1757    0.0000 C   0  0  2  0  0  0
   16.9940    7.9897    0.0000 C   0  0  2  0  0  0
   17.7678    6.9254    0.0000 C   0  0  2  0  0  0
   18.2467    7.5841    0.0000 C   0  0  1  0  0  0
   17.7678    8.2429    0.0000 C   0  0  1  0  0  0
   18.0823    9.0164    0.0000 N   0  0
   17.9529    6.1523    0.0000 O   0  0
   16.3366    6.6973    0.0000 C   0  0
   17.1220    6.3728    0.0000 O   0  0
   19.0598    7.5841    0.0000 O   0  0
   16.2887    8.3969    0.0000 O   0  0
   16.1258    5.9106    0.0000 O   0  0
   12.7633    7.1774    0.0000 O   0  0
   10.6537    8.3932    0.0000 C   0  0
   10.6561    9.2076    0.0000 C   0  0
    9.2496    9.2118    0.0000 C   0  0
    9.2472    8.3974    0.0000 C   0  0  1  0  0  0
    9.9513    7.9859    0.0000 C   0  0
    5.0000    6.7918    0.0000 C   0  0
    5.0000    5.9773    0.0000 C   0  0
    5.7054    5.5764    0.0000 C   0  0
    5.7054    7.2052    0.0000 C   0  0
    6.4066    6.7918    0.0000 C   0  0  1  0  0  0
    6.4030    5.9773    0.0000 C   0  0
    7.1052    5.5714    0.0000 C   0  0
    7.8112    5.9712    0.0000 C   0  0
    7.1122    7.2003    0.0000 C   0  0
    7.8147    6.7808    0.0000 C   0  0  2  0  0  0
    7.8318    8.4150    0.0000 C   0  0
    7.1134    8.0166    0.0000 C   0  0
    8.5333    7.9987    0.0000 C   0  0
    8.5207    7.1801    0.0000 C   0  0  1  0  0  0
    9.2219    6.7601    0.0000 C   0  0
    9.9361    7.1582    0.0000 C   0  0
    6.3992    7.6062    0.0000 C   0  0
    5.1211    5.0000    0.0000 C   0  0
    6.2781    5.0000    0.0000 C   0  0
    8.5126    6.3657    0.0000 C   0  0
    9.2392    7.5853    0.0000 C   0  0
    7.8067    7.5978    0.0000 C   0  0
   11.3526    7.9904    0.0000 C   0  0
 51  1  1  0
  2 51  1  0
  3  2  1  0
  9  3  1  0
  4  9  1  0
  5  4  1  0
  6  5  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
  6 21  1  0
 18 22  1  0
  3 23  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
 29 30  1  0
 29 32  1  0
 30 31  1  0
 31 34  1  0
 33 32  1  0
 33 34  1  0
 33 37  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  0
 37 38  1  0
 37 40  1  0
 38 42  1  0
 41 39  1  0
 39 40  1  0
 41 42  1  0
 41 27  1  0
 42 43  1  0
 43 44  1  0
 44 28  1  0
 33 45  1  1
 31 46  1  0
 31 47  1  0
 42 48  1  6
 27 49  1  6
 38 50  1  1
 24 51  1  0
 15 16  1  6
 14 20  1  1
 11 19  1  1
 12 21  1  1
 13 17  1  6
 11 18  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000008

> <Synonyms>
LMPR04000008

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000008

> <Canonical_Smiles>
CC(CC(O)C(O)C(O)C(O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27221

> <Molecular_Formula>
C41H73NO9

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.528534

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
   12.0352    8.3868    0.0000 C   0  0  2  0  0  0
   12.7383    7.9809    0.0000 C   0  0  2  0  0  0
   14.1444    7.9809    0.0000 C   0  0  2  0  0  0
   14.8475    8.3868    0.0000 C   0  0  2  0  0  0
   15.5505    7.9809    0.0000 C   0  0
   14.1444    7.1704    0.0000 O   0  0
   14.8475    9.1972    0.0000 O   0  0
   15.5505    7.1704    0.0000 N   0  0
   13.4414    8.3868    0.0000 C   0  0  2  0  0  0
   13.4414    9.1972    0.0000 O   0  0
   11.3322    7.1704    0.0000 C   0  0
   12.0352    9.1972    0.0000 O   0  0
   12.7383    7.1704    0.0000 O   0  0
   10.6355    8.3823    0.0000 C   0  0
   10.6380    9.1941    0.0000 C   0  0
    9.2360    9.1983    0.0000 C   0  0
    9.2335    8.3865    0.0000 C   0  0  1  0  0  0
    9.9354    7.9764    0.0000 C   0  0
    5.0000    6.7860    0.0000 C   0  0
    5.0000    5.9742    0.0000 C   0  0
    5.7031    5.5746    0.0000 C   0  0
    5.7031    7.1982    0.0000 C   0  0
    6.4020    6.7860    0.0000 C   0  0  1  0  0  0
    6.3985    5.9742    0.0000 C   0  0
    7.0984    5.5697    0.0000 C   0  0
    7.8021    5.9682    0.0000 C   0  0
    7.1054    7.1932    0.0000 C   0  0
    7.8056    6.7751    0.0000 C   0  0  2  0  0  0
    7.8227    8.4041    0.0000 C   0  0
    7.1066    8.0069    0.0000 C   0  0
    8.5220    7.9891    0.0000 C   0  0
    8.5094    7.1730    0.0000 C   0  0  1  0  0  0
    9.2084    6.7544    0.0000 C   0  0
    9.9202    7.1513    0.0000 C   0  0
    6.3946    7.5978    0.0000 C   0  0
    5.1207    5.0000    0.0000 C   0  0
    6.2739    5.0000    0.0000 C   0  0
    8.5012    6.3614    0.0000 C   0  0
    9.2256    7.5770    0.0000 C   0  0
    7.7977    7.5895    0.0000 C   0  0
   11.3322    7.9809    0.0000 C   0  0
  1 41  1  0
  2  1  1  0
  9  2  1  0
  3  9  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  6
  4  7  1  1
  5  8  1  0
  9 10  1  1
 41 11  1  0
  1 12  1  1
  2 13  1  6
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 15 16  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 21 24  1  0
 23 22  1  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
 27 30  1  0
 28 32  1  0
 31 29  1  0
 29 30  1  0
 31 32  1  0
 31 17  1  0
 32 33  1  0
 33 34  1  0
 34 18  1  0
 23 35  1  1
 21 36  1  0
 21 37  1  0
 32 38  1  6
 17 39  1  6
 28 40  1  1
 14 41  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000009

> <Synonyms>
LMPR04000009

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000009

> <Canonical_Smiles>
CC([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27222

> <Molecular_Formula>
C35H63NO5

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.470624

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
   12.6060    8.3853    0.0000 C   0  0
   13.3087    7.9796    0.0000 C   0  0
   14.7142    7.9796    0.0000 C   0  0  2  0  0  0
   15.4170    8.3853    0.0000 C   0  0  2  0  0  0
   16.1197    7.9796    0.0000 C   0  0
   14.7142    7.1695    0.0000 O   0  0
   15.4170    9.1954    0.0000 O   0  0
   16.1197    7.1695    0.0000 O   0  0
   14.0115    8.3853    0.0000 C   0  0  2  0  0  0
   14.0115    9.1954    0.0000 O   0  0
   11.9032    7.1695    0.0000 C   0  0
   11.2068    8.3808    0.0000 C   0  0
   11.2093    9.1923    0.0000 C   0  0
    9.8079    9.1965    0.0000 C   0  0
    9.8054    8.3850    0.0000 C   0  0  1  0  0  0
   10.5070    7.9751    0.0000 C   0  0
    5.5738    6.7852    0.0000 C   0  0  2  0  0  0
    5.5738    5.9738    0.0000 C   0  0
    6.2766    5.5743    0.0000 C   0  0
    6.2766    7.1972    0.0000 C   0  0
    6.9752    6.7852    0.0000 C   0  0  1  0  0  0
    6.9717    5.9738    0.0000 C   0  0
    7.6712    5.5694    0.0000 C   0  0
    8.3746    5.9677    0.0000 C   0  0
    7.6783    7.1923    0.0000 C   0  0
    8.3782    6.7744    0.0000 C   0  0  2  0  0  0
    8.3952    8.4026    0.0000 C   0  0
    7.6794    8.0056    0.0000 C   0  0
    9.0942    7.9878    0.0000 C   0  0
    9.0816    7.1721    0.0000 C   0  0  1  0  0  0
    9.7803    6.7536    0.0000 C   0  0
   10.4918    7.1504    0.0000 C   0  0
    6.9678    7.5967    0.0000 C   0  0
    5.6945    5.0000    0.0000 C   0  0
    6.8471    5.0000    0.0000 C   0  0
    9.0735    6.3608    0.0000 C   0  0
    9.7975    7.5759    0.0000 C   0  0
    8.3702    7.5884    0.0000 C   0  0
   11.9032    7.9796    0.0000 C   0  0
    5.0000    7.3591    0.0000 C   0  0
 39 11  1  0
  1 39  1  0
  2  1  1  0
  9  2  1  0
  3  9  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  6
  4  7  1  1
  5  8  1  0
  9 10  1  1
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 13 14  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 25 26  1  0
 25 28  1  0
 26 30  1  0
 29 27  1  0
 27 28  1  0
 29 30  1  0
 29 15  1  0
 30 31  1  0
 31 32  1  0
 32 16  1  0
 21 33  1  1
 19 34  1  0
 19 35  1  0
 30 36  1  6
 15 37  1  6
 26 38  1  1
 12 39  1  0
 17 40  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000010

> <Synonyms>
LMPR04000010

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000010

> <Canonical_Smiles>
CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CO)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)C[C@H](C)CC(C)(C)C5CC[C@@]34C

> <MMDid>
27223

> <Molecular_Formula>
C36H64O4

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.48046

$$$$

  SciTegic01210910592D

 50 55  0  0  0  0            999 V2000
   15.5590    7.9960    0.0000 C   0  0
   14.8583    8.4023    0.0000 C   0  0  2  0  0  0
   16.9640    7.9995    0.0000 C   0  0  3  0  0  0
   17.0486    7.1937    0.0000 C   0  0  2  0  0  0
   17.8408    7.0211    0.0000 C   0  0
   18.2470    7.7286    0.0000 C   0  0  1  0  0  0
   17.7087    8.3278    0.0000 C   0  0
   19.0595    7.7320    0.0000 O   0  0
   17.0418    6.3813    0.0000 O   0  0
   16.3410    6.7942    0.0000 C   0  0
   16.1278    6.0088    0.0000 O   0  0
   17.9186    9.1302    0.0000 N   0  0
   18.2436    6.3169    0.0000 O   0  0
   16.2497    8.4125    0.0000 O   0  0
   14.8549    9.2250    0.0000 O   0  0
   14.1642    7.9927    0.0000 C   0  0
   10.6468    9.2047    0.0000 C   0  0
    9.2419    9.2114    0.0000 C   0  0
    9.2385    8.3955    0.0000 C   0  0  1  0  0  0
    9.9461    7.9825    0.0000 C   0  0
    5.0000    6.7942    0.0000 C   0  0
    5.0000    5.9784    0.0000 C   0  0
    5.7007    5.5755    0.0000 C   0  0
    5.7007    7.2039    0.0000 C   0  0
    6.4015    6.7942    0.0000 C   0  0  1  0  0  0
    6.3982    5.9784    0.0000 C   0  0
    7.0956    5.5722    0.0000 C   0  0
    7.8065    5.9750    0.0000 C   0  0
    7.1023    7.2005    0.0000 C   0  0
    7.8099    6.7807    0.0000 C   0  0  2  0  0  0
    7.8268    8.4159    0.0000 C   0  0
    7.1091    8.0130    0.0000 C   0  0
    8.5276    7.9960    0.0000 C   0  0
    8.5174    7.1802    0.0000 C   0  0  1  0  0  0
    9.2114    6.7604    0.0000 C   0  0
    9.9291    7.1565    0.0000 C   0  0
    6.3948    7.6068    0.0000 C   0  0
    5.1151    5.0000    0.0000 C   0  0
    6.2695    5.0000    0.0000 C   0  0
    8.5073    6.3643    0.0000 C   0  0
    9.2283    7.5864    0.0000 C   0  0
    7.8031    7.5966    0.0000 C   0  0
   11.3442    7.9893    0.0000 C   0  0  2  0  0  0
   12.0450    8.3955    0.0000 C   0  0
   11.3374    7.1734    0.0000 C   0  0
   12.7491    7.9893    0.0000 C   0  0
   13.4499    8.3989    0.0000 C   0  0  1  0  0  0
   10.6299    8.3989    0.0000 C   0  0
   13.4466    9.2216    0.0000 O   0  0
   14.1710    7.1700    0.0000 O   0  0
  2  1  1  0
  1 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  1
  9  4  1  6
  4 10  1  1
 10 11  1  0
 12  7  1  6
 13  5  1  6
  3 14  1  4
  2 15  1  1
  2 16  1  0
 48 17  1  0
 18 19  1  0
 19 20  1  0
 20 48  1  0
 17 18  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 23 26  1  0
 25 24  1  0
 25 26  1  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 29 30  1  0
 29 32  1  0
 30 34  1  0
 33 31  1  0
 31 32  1  0
 33 34  1  0
 33 19  1  0
 34 35  1  0
 35 36  1  0
 36 20  1  0
 25 37  1  1
 23 38  1  0
 23 39  1  0
 34 40  1  6
 19 41  1  6
 30 42  1  1
 43 44  1  0
 43 45  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  6
 47 49  1  1
 47 16  1  0
 50 16  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000011

> <Synonyms>
LMPR04000011

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000011

> <Canonical_Smiles>
C[C@@H](CC[C@@H](O)C(O)[C@@H](O)COC1C(N)[C@@H](O)C(O)[C@@]1(O)CO)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27224

> <Molecular_Formula>
C41H73NO8

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.533619

$$$$

  SciTegic01210910592D

 48 55  0  0  0  0            999 V2000
   11.3549    7.9859    0.0000 C   0  0
   12.0599    8.3929    0.0000 C   0  0
   12.7648    7.9859    0.0000 C   0  0
   11.3549    7.1732    0.0000 C   0  0
   13.4698    8.3929    0.0000 C   0  0  1  0  0  0
   13.4698    9.2065    0.0000 O   0  0
   14.2432    8.1427    0.0000 C   0  0  2  0  0  0
   14.7219    8.8011    0.0000 C   0  0  2  0  0  0
   14.2432    9.4595    0.0000 C   0  0  2  0  0  0
   16.6782   10.4853    0.0000 C   0  0
   16.6782   11.2992    0.0000 N   0  0
   15.9734   11.7068    0.0000 C   0  0
   15.2671   11.2992    0.0000 C   0  0
   15.2671   10.4853    0.0000 C   0  0
   15.9734   10.0776    0.0000 N   0  0
   14.4934   11.5504    0.0000 N   0  0
   14.0154   10.8915    0.0000 C   0  0
   14.4934   10.2326    0.0000 N   0  0
   15.9737   12.5195    0.0000 N   0  0
   14.4947    7.3700    0.0000 O   0  0
   15.5345    8.8011    0.0000 O   0  0
   10.6507    8.3914    0.0000 C   0  0  3  0  0  0
   10.6532    9.2054    0.0000 C   0  0
    9.2474    9.2096    0.0000 C   0  0
    9.2449    8.3956    0.0000 C   0  0  1  0  0  0
    9.9487    7.9844    0.0000 C   0  0
    5.0000    6.7908    0.0000 C   0  0
    5.0000    5.9768    0.0000 C   0  0
    5.7050    5.5761    0.0000 C   0  0
    5.7050    7.2041    0.0000 C   0  0
    6.4058    6.7908    0.0000 C   0  0  1  0  0  0
    6.4023    5.9768    0.0000 C   0  0
    7.1040    5.5711    0.0000 C   0  0
    7.8096    5.9708    0.0000 C   0  0
    7.1110    7.1992    0.0000 C   0  0
    7.8132    6.7799    0.0000 C   0  0  2  0  0  0
    7.8303    8.4132    0.0000 C   0  0
    7.1123    8.0150    0.0000 C   0  0
    8.5315    7.9971    0.0000 C   0  0
    8.5188    7.1789    0.0000 C   0  0  1  0  0  0
    9.2197    6.7591    0.0000 C   0  0
    9.9335    7.1571    0.0000 C   0  0
    6.3984    7.6048    0.0000 C   0  0
    5.1211    5.0000    0.0000 C   0  0
    6.2773    5.0000    0.0000 C   0  0
    8.5107    6.3650    0.0000 C   0  0
    9.2370    7.5839    0.0000 C   0  0
    7.8052    7.5965    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  5  3  1  0
  1  4  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  6  9  1  0
  9 18  1  1
  7 20  1  6
  8 21  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
 12 19  1  0
 22  1  1  4
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 23 24  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 29 32  1  0
 31 30  1  0
 31 32  1  0
 31 35  1  0
 32 33  1  0
 33 34  1  0
 34 36  1  0
 35 36  1  0
 35 38  1  0
 36 40  1  0
 39 37  1  0
 37 38  1  0
 39 40  1  0
 39 25  1  0
 40 41  1  0
 41 42  1  0
 42 26  1  0
 31 43  1  1
 29 44  1  0
 29 45  1  0
 40 46  1  6
 25 47  1  6
 36 48  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000012

> <Synonyms>
LMPR04000012

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000012

> <Canonical_Smiles>
CC(CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C4CC[C@@]5(C)C4CC[C@]6(C)C5CCC7[C@@]8(C)CCCC(C)(C)C8CC[C@@]67C

> <MMDid>
27225

> <Molecular_Formula>
C40H63N5O3

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.49309

$$$$

  SciTegic01210910592D

 45 49  0  0  0  0            999 V2000
   12.0443    8.3911    0.0000 C   0  0
   12.7483    7.9847    0.0000 C   0  0
   14.1562    7.9847    0.0000 C   0  0
   14.8601    8.3911    0.0000 C   0  0
   15.5641    7.9847    0.0000 C   0  0
   14.1562    7.1732    0.0000 O   0  0
   13.4522    8.3911    0.0000 C   0  0
   13.4522    9.2026    0.0000 O   0  0
   16.2669    8.3904    0.0000 O   0  0
   16.9697    7.9847    0.0000 C   0  0
   17.6724    8.3904    0.0000 N   0  0
   16.9697    7.1732    0.0000 O   0  0
   14.8601    9.2026    0.0000 O   0  0
   15.5648    9.6079    0.0000 C   0  0
   16.2694    9.2026    0.0000 N   0  0
   15.5648   10.4213    0.0000 O   0  0
   10.6428    8.3866    0.0000 C   0  0
   10.6452    9.1995    0.0000 C   0  0
    9.2414    9.2037    0.0000 C   0  0
    9.2390    8.3908    0.0000 C   0  0  1  0  0  0
    9.9417    7.9802    0.0000 C   0  0
    5.0000    6.7883    0.0000 C   0  0
    5.0000    5.9754    0.0000 C   0  0
    5.7040    5.5753    0.0000 C   0  0
    5.7040    7.2010    0.0000 C   0  0
    6.4038    6.7883    0.0000 C   0  0  1  0  0  0
    6.4003    5.9754    0.0000 C   0  0
    7.1011    5.5703    0.0000 C   0  0
    7.8057    5.9694    0.0000 C   0  0
    7.1081    7.1961    0.0000 C   0  0
    7.8092    6.7774    0.0000 C   0  0  2  0  0  0
    7.8263    8.4084    0.0000 C   0  0
    7.1093    8.0108    0.0000 C   0  0
    8.5264    7.9929    0.0000 C   0  0
    8.5139    7.1758    0.0000 C   0  0  1  0  0  0
    9.2137    6.7566    0.0000 C   0  0
    9.9266    7.1540    0.0000 C   0  0
    6.3964    7.6012    0.0000 C   0  0
    5.1209    5.0000    0.0000 C   0  0
    6.2756    5.0000    0.0000 C   0  0
    8.5057    6.3631    0.0000 C   0  0
    9.2311    7.5803    0.0000 C   0  0
    7.8012    7.5928    0.0000 C   0  0
   11.3403    7.9847    0.0000 C   0  0
   11.3362    7.1718    0.0000 C   0  0
  1 44  1  0
  2  1  1  0
  7  2  1  0
  3  7  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  0
  4 13  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 19  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 26 27  1  0
 26 30  1  0
 27 28  1  0
 28 29  1  0
 29 31  1  0
 30 31  1  0
 30 33  1  0
 31 35  1  0
 34 32  1  0
 32 33  1  0
 34 35  1  0
 34 20  1  0
 35 36  1  0
 36 37  1  0
 37 21  1  0
 26 38  1  1
 24 39  1  0
 24 40  1  0
 35 41  1  6
 20 42  1  6
 31 43  1  1
 17 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000013

> <Synonyms>
LMPR04000013

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000013

> <Canonical_Smiles>
CC(CCC(O)C(O)C(COC(=O)N)OC(=O)N)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27226

> <Molecular_Formula>
C37H64N2O6

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.476438

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
   12.0377    8.3880    0.0000 C   0  0
   12.7410    7.9819    0.0000 C   0  0
   14.1476    7.9819    0.0000 C   0  0
   14.8510    8.3880    0.0000 C   0  0
   15.5542    7.9819    0.0000 C   0  0
   14.1476    7.1712    0.0000 O   0  0
   14.8510    9.1987    0.0000 O   0  0
   13.4443    8.3880    0.0000 C   0  0
   13.4443    9.1987    0.0000 O   0  0
   16.2563    8.3873    0.0000 O   0  0
   16.9584    7.9819    0.0000 C   0  0
   17.6605    8.3873    0.0000 N   0  0
   16.9584    7.1712    0.0000 O   0  0
   10.6375    8.3835    0.0000 C   0  0
   10.6399    9.1956    0.0000 C   0  0
    9.2374    9.1998    0.0000 C   0  0
    9.2350    8.3877    0.0000 C   0  0  1  0  0  0
    9.9371    7.9774    0.0000 C   0  0
    5.0000    6.7866    0.0000 C   0  0
    5.0000    5.9745    0.0000 C   0  0
    5.7033    5.5748    0.0000 C   0  0
    5.7033    7.1989    0.0000 C   0  0
    6.4025    6.7866    0.0000 C   0  0  1  0  0  0
    6.3990    5.9746    0.0000 C   0  0
    7.0991    5.5699    0.0000 C   0  0
    7.8031    5.9685    0.0000 C   0  0
    7.1061    7.1940    0.0000 C   0  0
    7.8066    6.7758    0.0000 C   0  0  2  0  0  0
    7.8236    8.4052    0.0000 C   0  0
    7.1073    8.0080    0.0000 C   0  0
    8.5232    7.9902    0.0000 C   0  0
    8.5105    7.1738    0.0000 C   0  0  1  0  0  0
    9.2098    6.7550    0.0000 C   0  0
    9.9219    7.1521    0.0000 C   0  0
    6.3951    7.5987    0.0000 C   0  0
    5.1208    5.0000    0.0000 C   0  0
    6.2744    5.0000    0.0000 C   0  0
    8.5024    6.3619    0.0000 C   0  0
    9.2271    7.5779    0.0000 C   0  0
    7.7986    7.5904    0.0000 C   0  0
   11.3344    7.9819    0.0000 C   0  0
   11.3303    7.1698    0.0000 C   0  0
  1 41  1  0
  2  1  1  0
  8  2  1  0
  3  8  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  0
  4  7  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 15 16  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 21 24  1  0
 23 22  1  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 27 28  1  0
 27 30  1  0
 28 32  1  0
 31 29  1  0
 29 30  1  0
 31 32  1  0
 31 17  1  0
 32 33  1  0
 33 34  1  0
 34 18  1  0
 23 35  1  1
 21 36  1  0
 21 37  1  0
 32 38  1  6
 17 39  1  6
 28 40  1  1
 14 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000014

> <Synonyms>
LMPR04000014

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000014

> <Canonical_Smiles>
CC(CCC(O)C(O)C(O)COC(=O)N)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27227

> <Molecular_Formula>
C36H63NO5

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.470624

$$$$

  SciTegic01210910592D

 47 51  0  0  0  0            999 V2000
   12.0483    8.3931    0.0000 C   0  0
   12.7527    7.9864    0.0000 C   0  0
   14.1614    7.9864    0.0000 C   0  0  2  0  0  0
   14.8657    8.3931    0.0000 C   0  0  1  0  0  0
   14.1614    7.1745    0.0000 O   0  0
   14.8657    9.2050    0.0000 O   0  0
   13.4570    8.3931    0.0000 C   0  0  2  0  0  0
   13.4570    9.2050    0.0000 O   0  0
   15.5701    7.9864    0.0000 C   0  0
   16.2745    8.3931    0.0000 N   0  0
   16.9788    7.9864    0.0000 C   0  0
   17.6832    8.3931    0.0000 C   0  0  2  0  0  0
   18.3876    7.9864    0.0000 C   0  0
   19.0919    8.3931    0.0000 C   0  0
   19.7962    7.9864    0.0000 C   0  0
   20.5006    8.3931    0.0000 N   0  0
   16.9788    7.1745    0.0000 O   0  0
   17.6832    9.2050    0.0000 N   0  0
   11.3439    7.1745    0.0000 C   0  0
   10.6460    8.3886    0.0000 C   0  0
   10.6484    9.2019    0.0000 C   0  0
    9.2437    9.2061    0.0000 C   0  0
    9.2414    8.3927    0.0000 C   0  0  1  0  0  0
    9.9445    7.9819    0.0000 C   0  0
    5.0000    6.7893    0.0000 C   0  0
    5.0000    5.9760    0.0000 C   0  0
    5.7044    5.5756    0.0000 C   0  0
    5.7044    7.2022    0.0000 C   0  0
    6.4046    6.7893    0.0000 C   0  0  1  0  0  0
    6.4011    5.9760    0.0000 C   0  0
    7.1023    5.5707    0.0000 C   0  0
    7.8073    5.9700    0.0000 C   0  0
    7.1093    7.1973    0.0000 C   0  0
    7.8108    6.7784    0.0000 C   0  0  2  0  0  0
    7.8278    8.4104    0.0000 C   0  0
    7.1105    8.0125    0.0000 C   0  0
    8.5284    7.9946    0.0000 C   0  0
    8.5158    7.1771    0.0000 C   0  0  1  0  0  0
    9.2161    6.7577    0.0000 C   0  0
    9.9293    7.1553    0.0000 C   0  0
    6.3973    7.6026    0.0000 C   0  0
    5.1209    5.0000    0.0000 C   0  0
    6.2763    5.0000    0.0000 C   0  0
    8.5077    6.3639    0.0000 C   0  0
    9.2334    7.5818    0.0000 C   0  0
    7.8028    7.5943    0.0000 C   0  0
   11.3439    7.9864    0.0000 C   0  0
  1 47  1  0
  2  1  1  0
  7  2  1  0
  3  7  1  0
  4  3  1  0
  9  4  1  0
  3  5  1  6
  4  6  1  1
  7  8  1  1
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 11 17  2  0
 12 18  1  1
 47 19  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 21 22  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 27 30  1  0
 29 28  1  0
 29 30  1  0
 29 33  1  0
 30 31  1  0
 31 32  1  0
 32 34  1  0
 33 34  1  0
 33 36  1  0
 34 38  1  0
 37 35  1  0
 35 36  1  0
 37 38  1  0
 37 23  1  0
 38 39  1  0
 39 40  1  0
 40 24  1  0
 29 41  1  1
 27 42  1  0
 27 43  1  0
 38 44  1  6
 23 45  1  6
 34 46  1  1
 20 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000015

> <Synonyms>
LMPR04000015

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000015

> <Canonical_Smiles>
CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CNC(=O)[C@@H](N)CCCN)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27228

> <Molecular_Formula>
C40H73N3O4

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.560107

$$$$

  SciTegic01210910592D

 53 59  0  0  0  0            999 V2000
   12.0626    8.3999    0.0000 C   0  0
   12.7684    7.9924    0.0000 C   0  0
   14.1800    7.9924    0.0000 C   0  0
   14.8858    8.3999    0.0000 C   0  0
   15.5916    7.9924    0.0000 C   0  0
   14.1800    7.1788    0.0000 O   0  0
   13.4743    8.3999    0.0000 C   0  0
   13.4743    9.2135    0.0000 O   0  0
   16.2962    8.3992    0.0000 N   0  0
   17.0008    7.9924    0.0000 C   0  0
   17.7054    8.3992    0.0000 C   0  0
   17.0008    7.1788    0.0000 O   0  0
   14.8858    9.2135    0.0000 O   0  0
   18.4100    7.9924    0.0000 C   0  0
   19.1146    8.3992    0.0000 C   0  0
   17.7054    9.2128    0.0000 N   0  0
   19.8591    8.0678    0.0000 C   0  0
   20.4044    8.6734    0.0000 C   0  0
   19.9969    9.3792    0.0000 N   0  0
   19.1998    9.2098    0.0000 C   0  0
   20.1109    7.2927    0.0000 C   0  0
   20.9081    7.1232    0.0000 C   0  0
   21.4534    7.7289    0.0000 C   0  0
   21.2016    8.5039    0.0000 C   0  0
   10.6575    8.3954    0.0000 C   0  0
   10.6599    9.2104    0.0000 C   0  0
    9.2525    9.2146    0.0000 C   0  0
    9.2500    8.3996    0.0000 C   0  0  1  0  0  0
    9.9546    7.9879    0.0000 C   0  0
    5.0000    6.7930    0.0000 C   0  0
    5.0000    5.9780    0.0000 C   0  0
    5.7058    5.5767    0.0000 C   0  0
    5.7058    7.2067    0.0000 C   0  0
    6.4075    6.7930    0.0000 C   0  0  1  0  0  0
    6.4040    5.9780    0.0000 C   0  0
    7.1065    5.5718    0.0000 C   0  0
    7.8130    5.9719    0.0000 C   0  0
    7.1135    7.2018    0.0000 C   0  0
    7.8165    6.7820    0.0000 C   0  0  2  0  0  0
    7.8337    8.4173    0.0000 C   0  0
    7.1148    8.0186    0.0000 C   0  0
    8.5357    8.0007    0.0000 C   0  0
    8.5230    7.1815    0.0000 C   0  0  1  0  0  0
    9.2247    6.7612    0.0000 C   0  0
    9.9394    7.1597    0.0000 C   0  0
    6.4001    7.6079    0.0000 C   0  0
    5.1212    5.0000    0.0000 C   0  0
    6.2789    5.0000    0.0000 C   0  0
    8.5149    6.3666    0.0000 C   0  0
    9.2421    7.5870    0.0000 C   0  0
    7.8086    7.5996    0.0000 C   0  0
   11.3569    7.9924    0.0000 C   0  0
   11.3527    7.1774    0.0000 C   0  0
  1 52  1  0
  2  1  1  0
  7  2  1  0
  3  7  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  0
  4 13  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 14  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 15  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
 30 31  1  0
 30 33  1  0
 31 32  1  0
 32 35  1  0
 34 33  1  0
 34 35  1  0
 34 38  1  0
 35 36  1  0
 36 37  1  0
 37 39  1  0
 38 39  1  0
 38 41  1  0
 39 43  1  0
 42 40  1  0
 40 41  1  0
 42 43  1  0
 42 28  1  0
 43 44  1  0
 44 45  1  0
 45 29  1  0
 34 46  1  1
 32 47  1  0
 32 48  1  0
 43 49  1  6
 28 50  1  6
 39 51  1  1
 25 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000016

> <Synonyms>
LMPR04000016

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000016

> <Canonical_Smiles>
CC(CCC(O)C(O)C(O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C3CC[C@@]4(C)C3CC[C@]5(C)C4CCC6[C@@]7(C)CCCC(C)(C)C7CC[C@@]56C

> <MMDid>
27229

> <Molecular_Formula>
C46H73N3O4

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.560107

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
   11.1800    8.0270    0.0000 C   0  0
   11.8084    7.6642    0.0000 C   0  0
   13.0651    7.6642    0.0000 C   0  0  2  0  0  0
   13.6935    8.0270    0.0000 C   0  0  2  0  0  0
   14.3219    7.6642    0.0000 C   0  0
   13.0651    6.9398    0.0000 O   0  0
   13.6935    8.7513    0.0000 O   0  0
   12.4368    8.0270    0.0000 C   0  0  2  0  0  0
   12.4368    8.7513    0.0000 O   0  0
   14.9492    8.0264    0.0000 N   0  0
   15.5765    7.6642    0.0000 C   0  0
   16.2038    8.0264    0.0000 C   0  0
   15.5765    6.9398    0.0000 O   0  0
   16.8311    7.6642    0.0000 C   0  0
   17.4595    8.0270    0.0000 C   0  0
   18.0879    7.6642    0.0000 C   0  0
   18.7162    8.0270    0.0000 C   0  0
   19.3446    7.6642    0.0000 C   0  0
   19.9730    8.0270    0.0000 C   0  0
   20.6014    7.6642    0.0000 C   0  0
   21.2297    8.0270    0.0000 C   0  0
   21.8581    7.6642    0.0000 C   0  0
   22.4865    8.0270    0.0000 C   0  0
   23.1149    7.6642    0.0000 C   0  0
   23.7433    8.0270    0.0000 C   0  0
   24.3716    7.6642    0.0000 C   0  0
   25.0000    8.0270    0.0000 C   0  0
    9.9290    8.0230    0.0000 C   0  0
    9.9312    8.7486    0.0000 C   0  0
    8.6781    8.7523    0.0000 C   0  0
    8.6759    8.0267    0.0000 C   0  0  1  0  0  0
    9.3032    7.6602    0.0000 C   0  0
    5.5205    5.5135    0.0000 C   0  0
    5.5205    6.9647    0.0000 C   0  0
    6.1452    6.5963    0.0000 C   0  0
    6.1421    5.8707    0.0000 C   0  0
    6.7676    5.5091    0.0000 C   0  0
    7.3965    5.8653    0.0000 C   0  0
    6.7738    6.9603    0.0000 C   0  0
    7.3997    6.5865    0.0000 C   0  0  2  0  0  0
    7.4149    8.0425    0.0000 C   0  0
    6.7749    7.6875    0.0000 C   0  0
    8.0399    7.6716    0.0000 C   0  0
    8.0287    6.9422    0.0000 C   0  0  1  0  0  0
    8.6534    6.5680    0.0000 C   0  0
    9.2897    6.9228    0.0000 C   0  0
    6.1386    7.3219    0.0000 C   0  0
    5.0000    5.0000    0.0000 C   0  0
    6.0307    5.0000    0.0000 C   0  0
    8.0214    6.2167    0.0000 C   0  0
    8.6689    7.3032    0.0000 C   0  0
    7.3926    7.3144    0.0000 C   0  0
   10.5517    7.6642    0.0000 C   0  0
   10.5479    6.9386    0.0000 C   0  0
  1 53  1  0
  2  1  1  0
  8  2  1  0
  3  8  1  0
  4  3  1  0
  5  4  1  0
  3  6  1  6
  4  7  1  1
  8  9  1  1
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 29 30  1  0
 33 36  1  0
 35 34  1  0
 35 36  1  0
 35 39  1  0
 36 37  1  0
 37 38  1  0
 38 40  1  0
 39 40  1  0
 39 42  1  0
 40 44  1  0
 43 41  1  0
 41 42  1  0
 43 44  1  0
 43 31  1  0
 44 45  1  0
 45 46  1  0
 46 32  1  0
 35 47  1  0
 33 48  1  0
 33 49  1  0
 44 50  1  6
 31 51  1  6
 40 52  1  1
 28 53  1  0
 53 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000017

> <Synonyms>
LMPR04000017

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000017

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NC[C@H](O)[C@H](O)[C@H](O)CCC(C)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4C(C)(C)C(CC[C@@]34C)C(C)C

> <MMDid>
27230

> <Molecular_Formula>
C49H91NO4

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.694809

$$$$

  SciTegic01210910592D

 50 55  0  0  0  0            999 V2000
   11.3514    7.1770    0.0000 C   0  0
   12.0566    8.3971    0.0000 C   0  0
   12.7619    7.9899    0.0000 C   0  0
   14.1722    7.9899    0.0000 C   0  0  2  0  0  0
   14.8774    8.3971    0.0000 C   0  0  2  0  0  0
   15.5826    7.9899    0.0000 C   0  0
   14.1722    7.1770    0.0000 O   0  0
   14.8774    9.2100    0.0000 O   0  0
   13.4670    8.3971    0.0000 C   0  0  2  0  0  0
   13.4670    9.2100    0.0000 O   0  0
   16.9906    7.9899    0.0000 C   0  0  2  0  0  0
   16.9906    7.1756    0.0000 O   0  0
   17.6957    6.7685    0.0000 C   0  0  1  0  0  0
   18.4009    7.1756    0.0000 C   0  0  2  0  0  0
   18.4009    7.9899    0.0000 C   0  0  1  0  0  0
   17.6957    8.3971    0.0000 C   0  0  1  0  0  0
   17.6957    9.2100    0.0000 N   0  0
   19.1049    6.7692    0.0000 O   0  0
   19.1049    8.3964    0.0000 O   0  0
   17.6957    5.9556    0.0000 C   0  0
   18.3998    5.5491    0.0000 O   0  0
   16.2866    8.3964    0.0000 O   0  0
   10.6527    8.3926    0.0000 C   0  0
   10.6551    9.2069    0.0000 C   0  0
    9.2488    9.2111    0.0000 C   0  0
    9.2464    8.3968    0.0000 C   0  0  1  0  0  0
    9.9504    7.9854    0.0000 C   0  0
    5.0000    6.7914    0.0000 C   0  0
    5.0000    5.9771    0.0000 C   0  0
    5.7053    5.5763    0.0000 C   0  0
    5.7053    7.2048    0.0000 C   0  0
    6.4063    6.7914    0.0000 C   0  0  1  0  0  0
    6.4028    5.9772    0.0000 C   0  0
    7.1048    5.5714    0.0000 C   0  0
    7.8106    5.9711    0.0000 C   0  0
    7.1118    7.1999    0.0000 C   0  0
    7.8142    6.7805    0.0000 C   0  0  2  0  0  0
    7.8312    8.4144    0.0000 C   0  0
    7.1130    8.0161    0.0000 C   0  0
    8.5326    7.9982    0.0000 C   0  0
    8.5200    7.1796    0.0000 C   0  0  1  0  0  0
    9.2211    6.7597    0.0000 C   0  0
    9.9352    7.1578    0.0000 C   0  0
    6.3989    7.6057    0.0000 C   0  0
    5.1211    5.0000    0.0000 C   0  0
    6.2778    5.0000    0.0000 C   0  0
    8.5119    6.3655    0.0000 C   0  0
    9.2385    7.5849    0.0000 C   0  0
    7.8061    7.5974    0.0000 C   0  0
   11.3514    7.9899    0.0000 C   0  0
  2 50  1  0
 50  1  1  0
  3  2  1  0
  9  3  1  0
  4  9  1  0
  5  4  1  0
  6  5  1  0
  4  7  1  6
  5  8  1  1
  9 10  1  1
  6 22  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  6
 14 18  1  6
 15 19  1  1
 13 20  1  1
 20 21  1  0
 11 22  1  1
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 24 25  1  0
 28 29  1  0
 28 31  1  0
 29 30  1  0
 30 33  1  0
 32 31  1  0
 32 33  1  0
 32 36  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 36 37  1  0
 36 39  1  0
 37 41  1  0
 40 38  1  0
 38 39  1  0
 40 41  1  0
 40 26  1  0
 41 42  1  0
 42 43  1  0
 43 27  1  0
 32 44  1  1
 30 45  1  0
 30 46  1  0
 41 47  1  6
 26 48  1  6
 37 49  1  1
 23 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000018

> <Synonyms>
LMPR04000018

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000018

> <Canonical_Smiles>
CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27231

> <Molecular_Formula>
C41H73NO8

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.533619

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    5.0000    6.6297    0.0000 C   0  0
    5.0000    5.8145    0.0000 C   0  0
    5.7060    5.4069    0.0000 C   0  0
    6.4119    5.8145    0.0000 C   0  0
    6.4119    6.6297    0.0000 C   0  0  2  0  0  0
    5.7060    7.0373    0.0000 C   0  0
    7.1179    5.4069    0.0000 C   0  0
    7.8239    5.8145    0.0000 C   0  0
    7.8239    6.6297    0.0000 C   0  0  2  0  0  0
    7.1179    7.0373    0.0000 C   0  0
    8.5299    7.0373    0.0000 C   0  0  1  0  0  0
    8.5299    7.8524    0.0000 C   0  0
    7.8239    8.2600    0.0000 C   0  0
    7.1179    7.8524    0.0000 C   0  0
    9.2359    6.6297    0.0000 C   0  0
    9.9418    7.0373    0.0000 C   0  0
    9.2359    8.2600    0.0000 C   0  0  1  0  0  0
    9.2350    9.0752    0.0000 C   0  0
    9.9418    7.8524    0.0000 C   0  0
   10.6484    8.2615    0.0000 C   0  0
   10.6475    9.0767    0.0000 C   0  0
    6.4119    7.4435    0.0000 C   0  0
    7.8239    7.4435    0.0000 C   0  0
    6.4108    5.0000    0.0000 C   0  0
    5.0012    5.0000    0.0000 C   0  0
    8.5299    6.2235    0.0000 C   0  0
    9.2359    7.4462    0.0000 C   0  0
   11.3536    7.8554    0.0000 C   0  0  2  0  0  0
   12.0596    8.2630    0.0000 C   0  0
   12.7656    7.8554    0.0000 C   0  0
   14.1775    7.8554    0.0000 C   0  0
   14.8834    8.2630    0.0000 C   0  0
   15.5894    7.8554    0.0000 C   0  0
   14.1775    7.0416    0.0000 O   0  0
   14.8834    9.0768    0.0000 O   0  0
   13.4715    8.2630    0.0000 C   0  0
   13.4715    9.0768    0.0000 O   0  0
   11.3536    7.0416    0.0000 C   0  0
   16.9525    7.7839    0.0000 C   0  0
   16.9525    6.9688    0.0000 C   0  0
   17.7278    6.7169    0.0000 C   0  0
   18.2070    7.3763    0.0000 C   0  0
   17.7278    8.0358    0.0000 C   0  0
   16.2942    8.2623    0.0000 O   0  0
   17.9793    8.8098    0.0000 N   0  0
   19.0208    7.3763    0.0000 O   0  0
   17.9793    5.9429    0.0000 O   0  0
   16.2942    6.4904    0.0000 C   0  0
   17.0799    6.1650    0.0000 O   0  0
   15.9632    5.7470    0.0000 O   0  0
   17.9793    9.6250    0.0000 C   0  0
   17.2745   10.0319    0.0000 N   0  0
   18.6841   10.0319    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 19  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 18 21  1  0
  5 22  1  1
  9 23  1  1
  3 24  1  0
  3 25  1  0
 11 26  1  6
 17 27  1  6
 29 28  1  0
 30 29  1  0
 36 30  1  0
 31 36  1  0
 32 31  1  0
 33 32  1  0
 31 34  1  0
 32 35  1  0
 36 37  1  0
 28 38  1  0
 33 44  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 39 44  1  0
 43 45  1  0
 42 46  1  0
 41 47  1  0
 40 48  1  0
 40 49  1  0
 48 50  1  0
 45 51  1  0
 51 52  2  0
 51 53  1  0
 28 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000019

> <Synonyms>
LMPR04000019

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000019

> <Canonical_Smiles>
C[C@@H](CCC(O)C(O)C(O)COC1C(NC(=N)N)C(O)C(O)C1(O)CO)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27232

> <Molecular_Formula>
C42H75N3O8

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.555417

$$$$

  SciTegic01210910592D

 66 72  0  0  0  0            999 V2000
    5.0000    6.5755    0.0000 C   0  0
    5.0000    5.7874    0.0000 C   0  0
    5.6825    5.3934    0.0000 C   0  0
    6.3650    5.7874    0.0000 C   0  0
    6.3650    6.5755    0.0000 C   0  0  2  0  0  0
    5.6825    6.9695    0.0000 C   0  0
    7.0475    5.3934    0.0000 C   0  0
    7.7300    5.7874    0.0000 C   0  0
    7.7300    6.5755    0.0000 C   0  0  2  0  0  0
    7.0475    6.9695    0.0000 C   0  0
    8.4125    6.9695    0.0000 C   0  0  1  0  0  0
    8.4125    7.7576    0.0000 C   0  0
    7.7300    8.1517    0.0000 C   0  0
    7.0475    7.7576    0.0000 C   0  0
    9.0950    6.5755    0.0000 C   0  0
    9.7775    6.9695    0.0000 C   0  0
    9.0950    8.1517    0.0000 C   0  0  1  0  0  0
    9.0942    8.9397    0.0000 C   0  0
    9.7775    7.7576    0.0000 C   0  0
   10.4605    8.1531    0.0000 C   0  0
   10.4598    8.9412    0.0000 C   0  0
    6.3650    7.3622    0.0000 C   0  0
    7.7300    7.3622    0.0000 C   0  0
    6.3638    5.0000    0.0000 C   0  0
    5.0011    5.0000    0.0000 C   0  0
    8.4125    6.1828    0.0000 C   0  0
    9.0950    7.3649    0.0000 C   0  0
   12.5073    7.7605    0.0000 C   0  0
   13.8723    7.7605    0.0000 C   0  0  2  0  0  0
   14.5549    8.1545    0.0000 C   0  0  2  0  0  0
   15.2373    7.7605    0.0000 C   0  0
   13.8723    6.9737    0.0000 O   0  0
   14.5549    8.9412    0.0000 O   0  0
   13.1899    8.1545    0.0000 C   0  0  2  0  0  0
   13.1899    8.9412    0.0000 O   0  0
   17.2825    9.7293    0.0000 C   0  0
   16.6012   10.1227    0.0000 O   0  0
   17.9639   10.1227    0.0000 C   0  0
   16.6000    7.7605    0.0000 C   0  0  2  0  0  0
   16.6000    6.9724    0.0000 O   0  0
   17.2825    6.5783    0.0000 C   0  0  1  0  0  0
   17.9650    6.9724    0.0000 C   0  0  2  0  0  0
   17.9650    7.7605    0.0000 C   0  0  1  0  0  0
   17.2825    8.1545    0.0000 C   0  0  1  0  0  0
   17.2825    8.9412    0.0000 N   0  0
   18.6464    6.5790    0.0000 O   0  0
   18.6464    8.1538    0.0000 O   0  0
   17.2825    5.7916    0.0000 C   0  0
   17.9639    5.3982    0.0000 O   0  0
   15.9187    8.1538    0.0000 O   0  0
   11.8248    8.1545    0.0000 C   0  0
   11.1423    6.9737    0.0000 C   0  0
   11.1423    7.7605    0.0000 C   0  0  2  0  0  0
   18.6464    9.7287    0.0000 C   0  0
   19.3288   10.1227    0.0000 C   0  0
   20.0114    9.7287    0.0000 C   0  0
   20.6938   10.1227    0.0000 C   0  0
   21.3764    9.7287    0.0000 C   0  0
   22.0588   10.1227    0.0000 C   0  0
   22.7414    9.7287    0.0000 C   0  0
   24.6060    9.4402    0.0000 C   0  0
   25.0000   10.1227    0.0000 C   0  0
   24.6060   10.8052    0.0000 C   0  0
   23.8179   10.8052    0.0000 C   0  0
   23.4238   10.1227    0.0000 C   0  0
   23.8179    9.4402    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 19  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 18 21  1  0
  5 22  1  1
  9 23  1  1
  3 24  1  0
  3 25  1  0
 11 26  1  6
 17 27  1  6
 53 20  1  6
 28 51  1  0
 34 28  1  0
 29 34  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  6
 30 33  1  1
 34 35  1  1
 31 50  1  0
 45 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 44 45  1  6
 42 46  1  6
 43 47  1  1
 41 48  1  1
 48 49  1  0
 39 50  1  1
 51 53  1  0
 53 52  1  0
 54 38  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 65 60  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000020

> <Synonyms>
LMPR04000020

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000020

> <Canonical_Smiles>
C[C@@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCCCC2CCCCC2)C3CC[C@@]4(C)C3CC[C@]5(C)C4CCC6[C@@]7(C)CCCC(C)(C)C7CC[C@@]56C

> <MMDid>
27233

> <Molecular_Formula>
C56H99NO9

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.731984

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    5.0000    6.6230    0.0000 C   0  0
    5.0000    5.8112    0.0000 C   0  0
    5.7031    5.4052    0.0000 C   0  0
    6.4062    5.8112    0.0000 C   0  0
    6.4062    6.6230    0.0000 C   0  0  2  0  0  0
    5.7031    7.0290    0.0000 C   0  0
    7.1093    5.4052    0.0000 C   0  0
    7.8124    5.8112    0.0000 C   0  0
    7.8124    6.6230    0.0000 C   0  0  2  0  0  0
    7.1093    7.0290    0.0000 C   0  0
    8.5155    7.0290    0.0000 C   0  0  1  0  0  0
    8.5155    7.8408    0.0000 C   0  0
    7.8124    8.2468    0.0000 C   0  0
    7.1093    7.8408    0.0000 C   0  0
    9.2186    6.6230    0.0000 C   0  0
    9.9217    7.0290    0.0000 C   0  0
    9.2186    8.2468    0.0000 C   0  0  1  0  0  0
    9.2177    9.0587    0.0000 C   0  0
    9.9217    7.8408    0.0000 C   0  0
   10.6254    8.2482    0.0000 C   0  0
   10.6246    9.0601    0.0000 C   0  0
    6.4062    7.4335    0.0000 C   0  0
    7.8124    7.4335    0.0000 C   0  0
    6.4050    5.0000    0.0000 C   0  0
    5.0012    5.0000    0.0000 C   0  0
    8.5155    6.2185    0.0000 C   0  0
    9.2186    7.4363    0.0000 C   0  0
   11.3277    7.0332    0.0000 C   0  0
   11.3277    7.8438    0.0000 C   0  0  1  0  0  0
   12.0309    8.2497    0.0000 C   0  0
   12.7339    7.8438    0.0000 C   0  0
   13.4358    8.2490    0.0000 C   0  0  1  0  0  0
   13.4358    9.0605    0.0000 O   0  0
   14.2072    7.9995    0.0000 C   0  0  2  0  0  0
   14.6846    8.6562    0.0000 C   0  0  2  0  0  0
   14.2072    9.3128    0.0000 C   0  0
   14.4567   10.0840    0.0000 O   0  0
   14.4580    7.2288    0.0000 O   0  0
   15.4951    8.6562    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 19  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 18 21  1  0
  5 22  1  1
  9 23  1  1
  3 24  1  0
  3 25  1  0
 11 26  1  6
 17 27  1  6
 29 20  1  6
 29 28  1  0
 30 29  1  0
 31 30  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 33 36  1  0
 36 37  2  0
 34 38  1  6
 35 39  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000021

> <Synonyms>
LMPR04000021

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000021

> <Canonical_Smiles>
C[C@@H](CC[C@H]1OC(=O)[C@H](O)[C@@H]1O)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27234

> <Molecular_Formula>
C35H58O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.43351

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    5.0000    6.6224    0.0000 C   0  0
    5.0000    5.8108    0.0000 C   0  0
    5.7028    5.4051    0.0000 C   0  0
    6.4057    5.8108    0.0000 C   0  0
    6.4057    6.6224    0.0000 C   0  0  2  0  0  0
    5.7028    7.0281    0.0000 C   0  0
    7.1084    5.4051    0.0000 C   0  0
    7.8113    5.8108    0.0000 C   0  0
    7.8113    6.6224    0.0000 C   0  0  2  0  0  0
    7.1084    7.0281    0.0000 C   0  0
    8.5141    7.0281    0.0000 C   0  0  1  0  0  0
    8.5141    7.8397    0.0000 C   0  0
    7.8113    8.2455    0.0000 C   0  0
    7.1084    7.8397    0.0000 C   0  0
    9.2169    6.6224    0.0000 C   0  0
    9.9197    7.0281    0.0000 C   0  0
    9.2169    8.2455    0.0000 C   0  0  1  0  0  0
    9.2160    9.0570    0.0000 C   0  0
    9.9197    7.8397    0.0000 C   0  0
   10.6231    8.2469    0.0000 C   0  0
   10.6222    9.0585    0.0000 C   0  0
    6.4057    7.4325    0.0000 C   0  0
    7.8113    7.4325    0.0000 C   0  0
    6.4044    5.0000    0.0000 C   0  0
    5.0012    5.0000    0.0000 C   0  0
    8.5141    6.2180    0.0000 C   0  0
    9.2169    7.4353    0.0000 C   0  0
   12.7308    7.8426    0.0000 C   0  0
   13.4324    8.2477    0.0000 C   0  0
   13.4324    9.0589    0.0000 O   0  0
   14.2034    7.9984    0.0000 C   0  0  2  0  0  0
   14.6807    8.6547    0.0000 C   0  0  2  0  0  0
   14.2034    9.3111    0.0000 C   0  0
   14.4542    7.2280    0.0000 O   0  0
   15.4908    8.6547    0.0000 O   0  0
   11.3252    7.0325    0.0000 C   0  0
   11.3252    7.8426    0.0000 C   0  0  1  0  0  0
   12.0280    8.2484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 16 19  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 18 21  1  0
  5 22  1  1
  9 23  1  1
  3 24  1  0
  3 25  1  0
 11 26  1  6
 17 27  1  6
 37 20  1  6
 28 38  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 30 33  1  0
 31 34  1  6
 32 35  1  6
 37 36  1  0
 38 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000022

> <Synonyms>
LMPR04000022

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000022

> <Canonical_Smiles>
C[C@@H](CCC1OC[C@H](O)[C@@H]1O)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27235

> <Molecular_Formula>
C35H60O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.454245

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    5.0000    6.9178    0.0000 C   0  0
    5.0000    6.1047    0.0000 C   0  0
    5.7017    5.7022    0.0000 C   0  0
    5.7017    7.3283    0.0000 C   0  0
    6.4034    6.9178    0.0000 C   0  0  1  0  0  0
    6.4000    6.1047    0.0000 C   0  0
    7.0986    5.6974    0.0000 C   0  0
    7.8050    6.0987    0.0000 C   0  0
    7.1055    7.3235    0.0000 C   0  0
    7.8046    6.9093    0.0000 C   0  0  2  0  0  0
    7.8213    8.5317    0.0000 C   0  0
    7.1107    8.1340    0.0000 C   0  0
    8.5204    8.1175    0.0000 C   0  0
    8.5068    7.3082    0.0000 C   0  0  1  0  0  0
    9.1970    6.8939    0.0000 C   0  0
    9.9053    7.2845    0.0000 C   0  0
    9.9190    8.0939    0.0000 C   0  0
    9.2243    8.5126    0.0000 C   0  0  2  0  0  0
    9.2369    9.3256    0.0000 C   0  0
   10.6303    8.4878    0.0000 C   0  0
   10.6258    9.3036    0.0000 C   0  0
   11.3319    8.0769    0.0000 C   0  0
   11.3269    7.2638    0.0000 C   0  0
   12.0386    8.4791    0.0000 C   0  0
   12.7402    8.0681    0.0000 C   0  0
   13.4469    8.4703    0.0000 C   0  0
   14.1853    8.1407    0.0000 C   0  0  2  0  0  0
   14.7331    8.7414    0.0000 C   0  0  2  0  0  0
   14.3308    9.4482    0.0000 C   0  0
   13.5346    9.2839    0.0000 O   0  0
   14.1780    7.3283    0.0000 O   0  0
   15.5454    8.7451    0.0000 O   0  0
    6.1005    5.0000    0.0000 C   0  0
    6.3962    7.7309    0.0000 C   0  0
    7.7965    7.7226    0.0000 C   0  0
    5.2874    5.0000    0.0000 C   0  0
    9.2173    7.7021    0.0000 C   0  0
    8.4987    6.4989    0.0000 C   0  0
  3  6  1  0
 20 21  1  0
 19 21  1  0
  5  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  9 12  1  0
 24 25  1  0
 10 14  1  0
 25 26  1  0
 26 27  1  0
 13 11  1  0
 11 12  2  0
 13 14  1  0
  1  2  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  4  1  0
 27 31  1  6
  2  3  1  0
  5  9  1  0
  6  7  1  0
 28 32  1  6
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 26 30  1  0
 16 17  1  0
  3 33  1  0
 17 18  1  0
  5 34  1  1
  8 10  1  0
 10 35  1  1
 18 19  1  0
  3 36  1  0
  9 10  1  0
 18 37  1  6
 17 20  1  0
 14 38  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000023

> <Synonyms>
LMPR04000023

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000023

> <Canonical_Smiles>
CC(CCC1OC[C@H](O)[C@@H]1O)C2CC[C@@]3(C)C2CC[C@]4(C)C3C=CC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27236

> <Molecular_Formula>
C35H58O3

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.438595

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    5.0000    6.9157    0.0000 C   0  0
    5.0000    6.1035    0.0000 C   0  0
    5.7010    5.7015    0.0000 C   0  0
    5.7010    7.3260    0.0000 C   0  0
    6.4020    6.9157    0.0000 C   0  0  1  0  0  0
    6.4031    6.1035    0.0000 C   0  0
    7.1031    5.7005    0.0000 C   0  0
    7.8066    6.1052    0.0000 C   0  0
    7.1010    7.3250    0.0000 C   0  0
    7.8013    6.9152    0.0000 C   0  0  2  0  0  0
    7.8091    8.5351    0.0000 C   0  0
    7.1018    8.1341    0.0000 C   0  0
    8.5094    8.1253    0.0000 C   0  0
    8.4990    7.3181    0.0000 C   0  0  1  0  0  0
    9.1892    6.9077    0.0000 C   0  0
    9.8941    7.3001    0.0000 C   0  0
    9.2099    8.5223    0.0000 C   0  0  2  0  0  0
    9.9080    8.1057    0.0000 C   0  0
   10.6179    8.5006    0.0000 C   0  0
    9.2190    9.3345    0.0000 C   0  0
   11.3147    8.0833    0.0000 C   0  0
   10.6308    9.3128    0.0000 C   0  0
   11.3018    7.2712    0.0000 C   0  0
   12.0245    8.4783    0.0000 C   0  0
   12.7215    8.0610    0.0000 C   0  0
   13.4312    8.4559    0.0000 C   0  0
   14.1281    8.0387    0.0000 O   0  0
   13.4441    9.2681    0.0000 C   0  0
   14.8380    8.4336    0.0000 C   0  0
   14.8331    9.2498    0.0000 C   0  0
   12.8782    9.8506    0.0000 O   0  0
   15.4096    9.8222    0.0000 O   0  0
    5.2872    5.0000    0.0000 C   0  0
    6.3948    7.7280    0.0000 C   0  0
    7.7937    7.7280    0.0000 C   0  0
    6.0995    5.0000    0.0000 C   0  0
    9.2048    7.7115    0.0000 C   0  0
    8.4910    6.5096    0.0000 C   0  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 19 22  1  0
 20 22  1  0
  5  6  1  0
 21 23  1  0
 21 24  1  0
  9 12  1  0
 24 25  1  0
 10 14  1  0
 25 26  1  0
 13 11  1  0
 26 27  1  0
 11 12  1  0
 26 28  1  0
 13 14  1  0
 27 29  1  0
  1  2  1  0
 29 30  1  0
  1  4  1  0
 28 31  1  0
  2  3  1  0
 30 32  1  0
  5  9  1  0
  3 33  1  0
 13 17  1  0
  5 34  1  1
 14 15  1  0
 10 35  1  1
 15 16  1  0
  3 36  1  0
 16 18  1  0
 17 37  1  6
 17 18  1  0
 14 38  1  6
  6  7  1  0
  7  8  1  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 17 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000024

> <Synonyms>
LMPR04000024

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000024

> <Canonical_Smiles>
CC(CCC(CO)OCCO)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]34C

> <MMDid>
27237

> <Molecular_Formula>
C35H62O3

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.469895

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    5.7886    6.9182    0.0000 C   0  0  1  0  0  0
    5.7886    6.1049    0.0000 C   0  0
    6.4905    5.7023    0.0000 C   0  0
    6.4905    7.3289    0.0000 C   0  0
    7.1924    6.9182    0.0000 C   0  0  1  0  0  0
    7.1889    6.1049    0.0000 C   0  0
    7.8876    5.6975    0.0000 C   0  0
    8.5942    6.0989    0.0000 C   0  0
    7.8946    7.3241    0.0000 C   0  0
    8.5939    6.9097    0.0000 C   0  0  2  0  0  0
    8.6105    8.5325    0.0000 C   0  0
    7.8997    8.1347    0.0000 C   0  0
    9.3098    8.1182    0.0000 C   0  0
    9.2962    7.3087    0.0000 C   0  0  1  0  0  0
    9.9866    6.8943    0.0000 C   0  0
   10.6950    7.2850    0.0000 C   0  0
   10.7087    8.0946    0.0000 C   0  0
   10.0139    8.5134    0.0000 C   0  0  2  0  0  0
   10.0265    9.3266    0.0000 C   0  0
   11.4201    8.4886    0.0000 C   0  0
   11.4157    9.3046    0.0000 C   0  0
   12.1219    8.0776    0.0000 C   0  0
   12.1169    7.2643    0.0000 C   0  0
   12.8287    8.4799    0.0000 C   0  0
   13.5305    8.0688    0.0000 C   0  0
   14.2374    8.4711    0.0000 C   0  0
   14.9759    8.1413    0.0000 C   0  0  2  0  0  0
   15.5238    8.7423    0.0000 C   0  0  2  0  0  0
   15.1215    9.4492    0.0000 C   0  0
   14.3251    9.2849    0.0000 O   0  0
   14.9687    7.3289    0.0000 O   0  0
   16.3364    8.7459    0.0000 O   0  0
    6.8893    5.0000    0.0000 C   0  0
    7.1851    7.7314    0.0000 C   0  0
    8.5857    7.7232    0.0000 C   0  0
    6.0761    5.0000    0.0000 C   0  0
   10.0069    7.7027    0.0000 C   0  0
    9.2881    6.4992    0.0000 C   0  0
    5.0000    7.1317    0.0000 C   0  0
 20 21  1  0
 19 21  1  0
  5  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  9 12  1  0
 24 25  1  0
 10 14  1  0
 25 26  1  0
 26 27  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  4  1  0
 27 31  1  6
  2  3  1  0
  5  9  1  0
  6  7  1  0
 28 32  1  6
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 26 30  1  0
 16 17  1  0
  3 33  1  0
 17 18  1  0
  5 34  1  1
  8 10  1  0
 10 35  1  1
 18 19  1  0
  3 36  1  0
  9 10  1  0
 18 37  1  6
 17 20  1  0
 14 38  1  6
  3  6  1  0
  1 39  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000025

> <Synonyms>
LMPR04000025

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000025

> <Canonical_Smiles>
CC(CCC1OC[C@H](O)[C@@H]1O)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)C[C@@H](C)CC(C)(C)C6CC[C@@]45C

> <MMDid>
27238

> <Molecular_Formula>
C36H62O3

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.469895

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    5.7146    6.1011    0.0000 C   0  0
    5.7146    6.8988    0.0000 C   0  0  2  0  0  0
    6.3997    5.7105    0.0000 C   0  0
    6.3997    7.2977    0.0000 C   0  0
    7.0848    6.8988    0.0000 C   0  0  1  0  0  0
    7.0859    6.1011    0.0000 C   0  0
    7.7741    5.7095    0.0000 C   0  0
    8.4618    6.1028    0.0000 C   0  0
    7.7720    7.2967    0.0000 C   0  0
    8.4603    6.8960    0.0000 C   0  0  2  0  0  0
    8.4681    8.4875    0.0000 C   0  0
    7.7728    8.0916    0.0000 C   0  0
    5.9806    5.0000    0.0000 C   0  0
    6.8033    5.0000    0.0000 C   0  0
    9.1503    8.0875    0.0000 C   0  0
    9.1463    7.2851    0.0000 C   0  0  1  0  0  0
    9.8355    6.8848    0.0000 C   0  0
   10.5333    7.2781    0.0000 C   0  0
    9.8435    8.4896    0.0000 C   0  0  2  0  0  0
   10.5382    8.0814    0.0000 C   0  0
    9.8363    9.2836    0.0000 C   0  0
   11.3071    8.4319    0.0000 C   0  0
   11.3071    9.2711    0.0000 C   0  0
    5.0000    7.3101    0.0000 C   0  0
    9.1382    6.4625    0.0000 C   0  0
   12.0175    8.0206    0.0000 C   0  0
   12.7280    8.4360    0.0000 C   0  0
   12.0135    7.1980    0.0000 C   0  0
   13.4385    8.0247    0.0000 C   0  0
   14.1490    8.4402    0.0000 C   0  0
   12.7239    9.2587    0.0000 O   0  0
   14.8595    8.0289    0.0000 O   0  0
    9.8363    7.6674    0.0000 C   0  0
    7.0775    7.7215    0.0000 C   0  0
    8.4527    7.7215    0.0000 C   0  0
  9 10  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 21 23  1  0
  2  1  1  0
  2 24  1  1
  9 12  1  0
 16 25  1  6
 10 16  1  0
 22 26  1  0
 15 11  1  0
 26 27  1  0
 11 12  1  0
 26 28  1  0
 27 29  1  0
  3 13  1  0
 29 30  1  0
  2  4  1  0
 27 31  1  0
  3 14  1  0
 30 32  1  0
 15 16  1  0
  1  3  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 19 33  1  6
 19 20  1  0
  5 34  1  1
  8 10  1  0
 10 35  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000026

> <Synonyms>
LMPR04000026

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000026

> <Canonical_Smiles>
CC(C(O)CCO)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)C[C@H](C)CC(C)(C)C5CC[C@@]34C

> <MMDid>
27239

> <Molecular_Formula>
C33H58O2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.44368

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    5.0000    6.9184    0.0000 C   0  0
    5.0000    6.1050    0.0000 C   0  0
    5.7019    5.7024    0.0000 C   0  0
    5.7019    7.3291    0.0000 C   0  0
    6.4039    6.9184    0.0000 C   0  0  1  0  0  0
    6.4004    6.1050    0.0000 C   0  0
    7.0992    5.6976    0.0000 C   0  0
    7.8059    6.0991    0.0000 C   0  0
    7.1062    7.3243    0.0000 C   0  0
    7.8055    6.9099    0.0000 C   0  0  2  0  0  0
    7.8222    8.5329    0.0000 C   0  0
    7.1113    8.1350    0.0000 C   0  0
    8.5216    8.1185    0.0000 C   0  0
    8.5079    7.3089    0.0000 C   0  0  1  0  0  0
    9.1983    6.8945    0.0000 C   0  0
    9.9069    7.2853    0.0000 C   0  0
    9.9206    8.0950    0.0000 C   0  0
    9.2257    8.5138    0.0000 C   0  0  2  0  0  0
    9.2383    9.3270    0.0000 C   0  0
   10.6321    8.4889    0.0000 C   0  0
   10.6277    9.3050    0.0000 C   0  0
   11.3340    8.0779    0.0000 C   0  0
   11.3290    7.2646    0.0000 C   0  0
   12.0408    8.4802    0.0000 C   0  0
   12.7427    8.0691    0.0000 C   0  0
   13.4497    8.4715    0.0000 C   0  0
   14.1883    8.1417    0.0000 C   0  0  2  0  0  0
   14.7363    8.7427    0.0000 C   0  0  2  0  0  0
   14.3339    9.4496    0.0000 C   0  0
   13.5374    9.2853    0.0000 O   0  0
   14.1810    7.3291    0.0000 O   0  0
   15.5489    8.7463    0.0000 O   0  0
    6.1008    5.0000    0.0000 C   0  0
    6.3966    7.7317    0.0000 C   0  0
    7.7974    7.7235    0.0000 C   0  0
    5.2875    5.0000    0.0000 C   0  0
    9.2187    7.7030    0.0000 C   0  0
    8.4999    6.4994    0.0000 C   0  0
   12.7376    7.2559    0.0000 O   0  0
 20 21  1  0
 19 21  1  0
  5  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  9 12  1  0
 24 25  1  0
 10 14  1  0
 25 26  1  0
 26 27  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  4  1  0
 27 31  1  6
  2  3  1  0
  5  9  1  0
  6  7  1  0
 28 32  1  6
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 26 30  1  0
 16 17  1  0
  3 33  1  0
 17 18  1  0
  5 34  1  1
  8 10  1  0
 10 35  1  1
 18 19  1  0
  3 36  1  0
  9 10  1  0
 18 37  1  6
 17 20  1  0
 14 38  1  6
  3  6  1  0
 25 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000027

> <Synonyms>
LMPR04000027

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000027

> <Canonical_Smiles>
CC(CC(O)C1OC[C@H](O)[C@@H]1O)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27240

> <Molecular_Formula>
C35H60O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.44916

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    5.0000    6.9184    0.0000 C   0  0
    5.0000    6.1050    0.0000 C   0  0
    5.7019    5.7024    0.0000 C   0  0
    5.7019    7.3291    0.0000 C   0  0
    6.4039    6.9184    0.0000 C   0  0  1  0  0  0
    6.4004    6.1050    0.0000 C   0  0
    7.0992    5.6976    0.0000 C   0  0
    7.8059    6.0991    0.0000 C   0  0
    7.1062    7.3243    0.0000 C   0  0
    7.8055    6.9099    0.0000 C   0  0  2  0  0  0
    7.8222    8.5329    0.0000 C   0  0
    7.1113    8.1350    0.0000 C   0  0
    8.5216    8.1185    0.0000 C   0  0
    8.5079    7.3089    0.0000 C   0  0  1  0  0  0
    9.1983    6.8945    0.0000 C   0  0
    9.9069    7.2853    0.0000 C   0  0
    9.9206    8.0950    0.0000 C   0  0
    9.2257    8.5138    0.0000 C   0  0  2  0  0  0
    9.2383    9.3270    0.0000 C   0  0
   10.6321    8.4889    0.0000 C   0  0
   10.6277    9.3050    0.0000 C   0  0
   11.3340    8.0779    0.0000 C   0  0
   11.3290    7.2645    0.0000 C   0  0
   12.0408    8.4802    0.0000 C   0  0
   12.7427    8.0691    0.0000 C   0  0
   13.4497    8.4715    0.0000 C   0  0
   14.1883    8.1417    0.0000 C   0  0
   14.7362    8.7427    0.0000 C   0  0
   14.3339    9.4496    0.0000 C   0  0
   13.5374    9.2853    0.0000 O   0  0
   14.1810    7.3291    0.0000 O   0  0
   15.5489    8.7463    0.0000 O   0  0
    6.1008    5.0000    0.0000 C   0  0
    6.3966    7.7317    0.0000 C   0  0
    7.7974    7.7235    0.0000 C   0  0
    5.2875    5.0000    0.0000 C   0  0
    9.2187    7.7030    0.0000 C   0  0
    8.4999    6.4994    0.0000 C   0  0
   14.7405   10.1540    0.0000 O   0  0
 20 21  1  0
 19 21  1  0
  5  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  9 12  1  0
 24 25  1  0
 10 14  1  0
 25 26  1  0
 26 27  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  4  1  0
 27 31  1  0
  2  3  1  0
  5  9  1  0
  6  7  1  0
 28 32  1  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 26 30  1  0
 16 17  1  0
  3 33  1  0
 17 18  1  0
  5 34  1  1
  8 10  1  0
 10 35  1  1
 18 19  1  0
  3 36  1  0
  9 10  1  0
 18 37  1  6
 17 20  1  0
 14 38  1  6
  3  6  1  0
 29 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000028

> <Synonyms>
LMPR04000028

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000028

> <Canonical_Smiles>
CC(CCC1OC(O)C(O)C1O)C2CC[C@@]3(C)C2CC[C@]4(C)C3CCC5[C@@]6(C)CCCC(C)(C)C6CC[C@@]45C

> <MMDid>
27241

> <Molecular_Formula>
C35H60O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.44916

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    5.7056    6.9161    0.0000 C   0  0
    5.7056    6.1037    0.0000 C   0  0
    6.4067    5.7016    0.0000 C   0  0
    6.4067    7.3264    0.0000 C   0  0
    7.1079    6.9161    0.0000 C   0  0  1  0  0  0
    7.1089    6.1037    0.0000 C   0  0
    7.8091    5.7007    0.0000 C   0  0
    8.5127    6.1055    0.0000 C   0  0
    7.8070    7.3255    0.0000 C   0  0
    8.5097    6.9195    0.0000 C   0  0  2  0  0  0
    8.5085    8.5396    0.0000 C   0  0
    7.8033    8.1347    0.0000 C   0  0
    9.2112    8.1337    0.0000 C   0  0
    9.2051    7.3268    0.0000 C   0  0  1  0  0  0
    9.8972    6.9203    0.0000 C   0  0
   10.5996    7.3164    0.0000 C   0  0
   11.2988    8.5258    0.0000 C   0  0
   11.3037    9.3309    0.0000 C   0  0
    9.9141    9.3394    0.0000 C   0  0
    9.9091    8.5343    0.0000 C   0  0  1  0  0  0
   10.6056    8.1234    0.0000 C   0  0
   11.9995    8.1264    0.0000 C   0  0
   12.7011    8.5326    0.0000 C   0  0
   12.0022    7.3140    0.0000 C   0  0
    9.9029    7.7244    0.0000 C   0  0
    9.1972    6.5181    0.0000 C   0  0
    8.5039    7.7325    0.0000 C   0  0
    7.1007    7.7285    0.0000 C   0  0
    6.8053    5.0000    0.0000 C   0  0
    5.9929    5.0000    0.0000 C   0  0
   13.4027    8.1264    0.0000 C   0  0
   14.1044    8.5367    0.0000 O   0  0
    5.0000    7.3264    0.0000 C   0  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  9 10  1  0
  3  6  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 19  1  0
  5  4  1  0
 17 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  1  0
  9 12  1  0
 20 25  1  6
 10 14  1  0
 14 26  1  6
 13 11  1  0
 10 27  1  1
 11 12  1  0
  5 28  1  1
 13 14  1  0
  3 29  1  0
  1  2  1  0
  3 30  1  0
  1  4  1  0
 23 31  1  0
  2  3  1  0
 31 32  1  0
  5  9  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 21  1  0
  1 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMPR04000029

> <Synonyms>
LMPR04000029

> <Origin>
Human_Metabolite

> <PreferredName>
LMPR04000029

> <Canonical_Smiles>
CC(CCO)C1CC[C@@]2(C)C1CC[C@]3(C)C2CCC4[C@@]5(C)CC(C)CC(C)(C)C5CC[C@@]34C

> <MMDid>
27242

> <Molecular_Formula>
C32H56O

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.433115

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    5.8218   11.1510    0.0000 C   0  0  1  0  0  0
    6.4621   10.0419    0.0000 C   0  0  1  0  0  0
    7.7010   10.3665    0.0000 C   0  0
    8.9326   10.0143    0.0000 C   0  0  2  0  0  0
    8.2922   11.1236    0.0000 O   0  0
    7.0532   10.7992    0.0000 C   0  0
    6.6040   11.2482    0.0000 C   0  0
    7.0012   11.6453    0.0000 O   0  0
    5.1723   10.9769    0.0000 O   0  0
    5.6576   10.2573    0.0000 O   0  0
    5.4375    9.8761    0.0000 C   0  0
    5.6576    9.4946    0.0000 C   0  0
    5.4375    9.1133    0.0000 C   0  0  1  0  0  0
    5.6576    8.7321    0.0000 C   0  0
    5.4375    8.3506    0.0000 C   0  0
    5.6576    7.9693    0.0000 C   0  0
    5.4375    7.5880    0.0000 C   0  0
    5.6576    7.2066    0.0000 C   0  0
    5.4375    6.8254    0.0000 C   0  0
    5.6576    6.4440    0.0000 C   0  0
    5.4375    6.0627    0.0000 C   0  0
    5.6576    5.6814    0.0000 C   0  0
    5.4375    5.3000    0.0000 C   0  0
    5.0212    9.8761    0.0000 O   0  0
    5.0000    9.1133    0.0000 O   0  0
    5.6106    5.0000    0.0000 C   0  0
   11.4944    8.9382    0.0000 O   0  0
   10.3919    9.3872    0.0000 P   0  0
    9.8583    8.4625    0.0000 O   0  0
   10.3919   10.4900    0.0000 O   0  0
   13.9600    8.8909    0.0000 O   0  0
   12.8575    9.3399    0.0000 P   0  0
   12.3239    8.4151    0.0000 O   0  0
   12.8575   10.4425    0.0000 O   0  0
   15.2535    7.5382    0.0000 C   0  0
   15.2535    7.1019    0.0000 O   0  0
   16.4993    7.1566    0.0000 O   0  0
   16.8863    7.9171    0.0000 C   0  0  1  0  0  0
   14.8692    7.9171    0.0000 C   0  0  2  0  0  0
   16.4993    7.5382    0.0000 C   0  0  2  0  0  0
   15.8784    8.1893    0.0000 O   0  0
   14.8692    8.9459    0.0000 C   0  0
   16.8863    9.6631    0.0000 N   0  0
   17.7196   10.1443    0.0000 C   0  0
   17.7196   11.1064    0.0000 N   0  0
   16.8863   11.5876    0.0000 C   0  0
   16.0529   11.1064    0.0000 C   0  0
   16.0529   10.1443    0.0000 C   0  0
   16.8863   12.1693    0.0000 O   0  0
   18.2314    9.8487    0.0000 O   0  0
    7.0991    9.7643    0.0000 N   0  0
    8.9326    9.1192    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  6  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 11 24  2  0
 23 26  1  0
 13 25  1  1
 28 27  1  0
 28 29  1  0
 28 30  2  0
 32 31  1  0
 32 34  2  0
 33 32  1  0
 27 32  1  0
 40 35  1  1
 39 35  1  1
 38 40  1  1
 35 36  1  0
 40 37  1  0
 41 38  1  0
 39 41  1  0
 39 42  1  0
 42 31  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 46 49  2  0
 44 50  2  0
  3 51  1  0
  4 52  1  0
 52 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01010001

> <Synonyms>
LMSL01010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01010001

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1C(N)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@@H](O)C2O)N3C=CC(=O)NC3=O)OC(CO)[C@H]1O

> <MMDid>
27243

> <Molecular_Formula>
C29H51N3O18P2

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.264291

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    5.5577    8.4769    0.0000 C   0  0  1  0  0  0
    6.1075    7.5244    0.0000 C   0  0  1  0  0  0
    7.1715    7.8032    0.0000 C   0  0
    8.2289    7.5008    0.0000 C   0  0  2  0  0  0
    7.6792    8.4533    0.0000 O   0  0
    6.6151    8.1747    0.0000 C   0  0
    6.2295    8.5603    0.0000 C   0  0
    6.5705    8.9014    0.0000 O   0  0
    5.0000    8.3274    0.0000 O   0  0
    5.4167    7.7095    0.0000 O   0  0
   10.4287    6.5767    0.0000 O   0  0
    9.4821    6.9623    0.0000 P   0  0
    9.0238    6.1682    0.0000 O   0  0
    9.4821    7.9092    0.0000 O   0  0
   12.5459    6.5362    0.0000 O   0  0
   11.5992    6.9216    0.0000 P   0  0
   11.1410    6.1276    0.0000 O   0  0
   11.5992    7.8685    0.0000 O   0  0
   13.6566    5.3746    0.0000 C   0  0
   13.6566    5.0000    0.0000 O   0  0
   14.7264    5.0470    0.0000 O   0  0
   15.0587    5.6999    0.0000 C   0  0  1  0  0  0
   13.3266    5.6999    0.0000 C   0  0  2  0  0  0
   14.7264    5.3746    0.0000 C   0  0  2  0  0  0
   14.1933    5.9336    0.0000 O   0  0
   13.3266    6.5834    0.0000 C   0  0
   15.0587    7.1992    0.0000 N   0  0
   15.7742    7.6124    0.0000 C   0  0
   15.7742    8.4385    0.0000 N   0  0
   15.0587    8.8518    0.0000 C   0  0
   14.3432    8.4385    0.0000 C   0  0
   14.3432    7.6124    0.0000 C   0  0
   15.0587    9.3512    0.0000 O   0  0
   16.2138    7.3586    0.0000 O   0  0
    6.6546    7.2861    0.0000 N   0  0
    8.2289    6.7322    0.0000 O   0  0
    7.0217    6.9190    0.0000 C   0  0
    6.7645    6.4736    0.0000 C   0  0
    7.5048    6.9190    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  6  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
 12 11  1  0
 12 13  1  0
 12 14  2  0
 16 15  1  0
 16 18  2  0
 17 16  1  0
 11 16  1  0
 24 19  1  1
 23 19  1  1
 22 24  1  1
 19 20  1  0
 24 21  1  0
 25 22  1  0
 23 25  1  0
 23 26  1  0
 26 15  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  2  0
 28 34  2  0
  3 35  1  0
  4 36  1  0
 36 12  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01010002

> <Synonyms>
LMSL01010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01010002

> <Canonical_Smiles>
CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@@H](O)C2O)N3C=CC(=O)NC3=O

> <MMDid>
27244

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    8.8725   15.0213    0.0000 O   0  0
    9.4948   13.8487    0.0000 C   0  0  1  0  0  0
    6.3215   15.1129    0.0000 C   0  0  1  0  0  0
    7.5779   14.7002    0.0000 C   0  0
    5.5231   14.6737    0.0000 O   0  0
    6.0616   14.1734    0.0000 O   0  0
    8.5973   13.4173    0.0000 N   0  0
    8.2344   14.2690    0.0000 C   0  0  1  0  0  0
    6.9399   13.9365    0.0000 C   0  0
    5.6874   13.6539    0.0000 C   0  0
    6.0195   13.0199    0.0000 C   0  0
    5.6874   12.4587    0.0000 C   0  0  1  0  0  0
    6.0195   11.8438    0.0000 C   0  0
    5.6874   11.2519    0.0000 C   0  0
    6.0195   10.6600    0.0000 C   0  0
    5.6566   10.0717    0.0000 C   0  0
    6.0195    9.4760    0.0000 C   0  0
    5.6566    8.8918    0.0000 C   0  0
    5.9852    8.2999    0.0000 C   0  0
    5.6566    7.7116    0.0000 C   0  0
    5.9852    7.1196    0.0000 C   0  0
    5.6340    6.5276    0.0000 C   0  0
    5.9852    5.9395    0.0000 C   0  0
    5.0000   12.4587    0.0000 O   0  0
    5.0000   13.6539    0.0000 O   0  0
    8.4063   12.7108    0.0000 C   0  0
    8.7387   12.0844    0.0000 C   0  0
    8.4063   11.5230    0.0000 C   0  0  1  0  0  0
    8.7387   10.9121    0.0000 C   0  0
    8.3798   10.3161    0.0000 C   0  0
    8.7387    9.7243    0.0000 C   0  0
    8.3798    9.1400    0.0000 C   0  0
    8.7045    8.5443    0.0000 C   0  0
    8.3798    7.9636    0.0000 C   0  0
    8.7045    7.3643    0.0000 C   0  0
    8.3798    6.7797    0.0000 C   0  0
    8.7045    6.1839    0.0000 C   0  0
    8.3454    5.5958    0.0000 C   0  0
    8.6815    5.0000    0.0000 C   0  0
    7.7115   11.5230    0.0000 O   0  0
    7.7115   12.7108    0.0000 O   0  0
    9.4948   12.7108    0.0000 O   0  0
    6.9388   15.3643    0.0000 C   0  0
    7.4836   15.6548    0.0000 O   0  0
   10.8889   13.0135    0.0000 P   0  0
   12.0362   12.7061    0.0000 O   0  0
   10.5036   12.3463    0.0000 O   0  0
   10.8889   13.9130    0.0000 O   0  0
  1  2  1  0
  2  8  1  1
  3  9  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6  9  1  0
  7  8  1  0
  8  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12 24  1  1
 10 25  2  0
  6 10  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 28 40  1  1
 26 41  2  0
  7 26  1  0
  2 42  1  0
  4 43  1  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 42 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01020001

> <Synonyms>
LMSL01020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01020001

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)OC(CO)[C@@H](O)C1OC(=O)C[C@H](O)CCCCCCCCCCC

> <MMDid>
27245

> <Molecular_Formula>
C34H66NO12P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.432266

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    5.9193   12.5504    0.0000 C   0  0  1  0  0  0
    6.6355   11.3097    0.0000 C   0  0  1  0  0  0
    8.0215   11.6728    0.0000 C   0  0
    9.3991   11.2789    0.0000 C   0  0  2  0  0  0
    8.6828   12.5197    0.0000 O   0  0
    7.2968   12.1568    0.0000 C   0  0
    6.7944   12.6592    0.0000 C   0  0
    7.2387   13.1034    0.0000 O   0  0
    5.1927   12.3557    0.0000 O   0  0
    5.7356   11.5508    0.0000 O   0  0
    5.4894   11.1242    0.0000 C   0  0
    5.7356   10.6976    0.0000 C   0  0
    5.4894   10.2711    0.0000 C   0  0  1  0  0  0
    5.7356    9.8445    0.0000 C   0  0
    5.4894    9.4179    0.0000 C   0  0
    5.7356    8.9913    0.0000 C   0  0
    5.4894    8.5648    0.0000 C   0  0
    5.7356    8.1382    0.0000 C   0  0
    5.4894    7.7116    0.0000 C   0  0
    5.7356    7.2851    0.0000 C   0  0
    5.4894    6.8586    0.0000 C   0  0
    5.7356    6.4319    0.0000 C   0  0
    5.4894    6.0054    0.0000 C   0  0
    5.0237   11.1242    0.0000 O   0  0
    5.0000   10.2711    0.0000 O   0  0
    5.6831    5.6699    0.0000 C   0  0
   12.2648   10.0752    0.0000 O   0  0
   11.0315   10.5774    0.0000 P   0  0
   10.4346    9.5429    0.0000 O   0  0
   11.0315   11.8109    0.0000 O   0  0
   15.0228   10.0223    0.0000 O   0  0
   13.7896   10.5244    0.0000 P   0  0
   13.1927    9.4899    0.0000 O   0  0
   13.7896   11.7579    0.0000 O   0  0
   16.4697    8.5091    0.0000 C   0  0
   16.4697    8.0211    0.0000 O   0  0
   17.8633    8.0822    0.0000 O   0  0
   18.2962    8.9329    0.0000 C   0  0  1  0  0  0
   16.0399    8.9329    0.0000 C   0  0  2  0  0  0
   17.8633    8.5091    0.0000 C   0  0  2  0  0  0
   17.1688    9.2373    0.0000 O   0  0
   16.0399   10.0838    0.0000 C   0  0
   18.2962   10.8861    0.0000 N   0  0
   19.2284   11.4242    0.0000 C   0  0
   19.2284   12.5006    0.0000 N   0  0
   18.2962   13.0388    0.0000 C   0  0
   17.3641   12.5006    0.0000 C   0  0
   17.3641   11.4242    0.0000 C   0  0
   18.2962   13.6894    0.0000 O   0  0
   19.8010   11.0937    0.0000 O   0  0
    7.3481   10.9992    0.0000 N   0  0
    9.3991   10.2777    0.0000 O   0  0
    6.9701   10.4544    0.0000 C   0  0
    7.2163   10.0277    0.0000 C   0  0
    6.9701    9.6012    0.0000 C   0  0  1  0  0  0
    7.2163    9.1747    0.0000 C   0  0
    6.9701    8.7480    0.0000 C   0  0
    7.2163    8.3215    0.0000 C   0  0
    6.9701    7.8949    0.0000 C   0  0
    7.2163    7.4683    0.0000 C   0  0
    6.9701    7.0418    0.0000 C   0  0
    7.2163    6.6152    0.0000 C   0  0
    6.9701    6.1888    0.0000 C   0  0
    7.2163    5.7621    0.0000 C   0  0
    6.9701    5.3355    0.0000 C   0  0
    6.5044   10.4544    0.0000 O   0  0
    6.4807    9.6012    0.0000 O   0  0
    7.1639    5.0000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  6  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 11 24  2  0
 23 26  1  0
 13 25  1  1
 28 27  1  0
 28 29  1  0
 28 30  2  0
 32 31  1  0
 32 34  2  0
 33 32  1  0
 27 32  1  0
 40 35  1  1
 39 35  1  1
 38 40  1  1
 35 36  1  0
 40 37  1  0
 41 38  1  0
 39 41  1  0
 39 42  1  0
 42 31  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 46 49  2  0
 44 50  2  0
  3 51  1  0
  4 52  1  0
 52 28  1  0
 54 53  1  0
 55 54  1  0
 56 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 65 64  1  0
 53 66  2  0
 65 68  1  0
 55 67  1  1
 51 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01020002

> <Synonyms>
LMSL01020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01020002

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@@H](O)C2O)N3C=CC(=O)NC3=O)OC(CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

> <MMDid>
27246

> <Molecular_Formula>
C43H77N3O20P2

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.457571

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    5.8307   11.2178    0.0000 C   0  0  1  0  0  0
    6.4780   10.0966    0.0000 C   0  0  1  0  0  0
    7.7303   10.4247    0.0000 C   0  0
    8.9753   10.0687    0.0000 C   0  0  2  0  0  0
    8.3280   11.1900    0.0000 O   0  0
    7.0755   10.8621    0.0000 C   0  0
    6.6214   11.3160    0.0000 C   0  0
    7.0229   11.7174    0.0000 O   0  0
    5.1742   11.0417    0.0000 O   0  0
    5.6647   10.3144    0.0000 O   0  0
    5.4422    9.9290    0.0000 C   0  0
    5.6647    9.5434    0.0000 C   0  0
    5.4422    9.1580    0.0000 C   0  0  1  0  0  0
    5.6647    8.7726    0.0000 C   0  0
    5.4422    8.3870    0.0000 C   0  0
    5.6647    8.0016    0.0000 C   0  0
    5.4422    7.6161    0.0000 C   0  0
    5.6647    7.2306    0.0000 C   0  0
    5.4422    6.8452    0.0000 C   0  0
    5.6647    6.4597    0.0000 C   0  0
    5.4422    6.0743    0.0000 C   0  0
    5.6647    5.6888    0.0000 C   0  0
    5.4422    5.3032    0.0000 C   0  0
    5.0214    9.9290    0.0000 O   0  0
    5.0000    9.1580    0.0000 O   0  0
    5.6172    5.0000    0.0000 C   0  0
   11.5649    8.9810    0.0000 O   0  0
   10.4504    9.4348    0.0000 P   0  0
    9.9110    8.5000    0.0000 O   0  0
   10.4504   10.5495    0.0000 O   0  0
   14.0572    8.9331    0.0000 O   0  0
   12.9427    9.3870    0.0000 P   0  0
   12.4033    8.4521    0.0000 O   0  0
   12.9427   10.5016    0.0000 O   0  0
   15.3648    7.5657    0.0000 C   0  0
   15.3648    7.1247    0.0000 O   0  0
   16.6241    7.1800    0.0000 O   0  0
   17.0153    7.9487    0.0000 C   0  0  1  0  0  0
   14.9763    7.9487    0.0000 C   0  0  2  0  0  0
   16.6241    7.5657    0.0000 C   0  0  2  0  0  0
   15.9964    8.2239    0.0000 O   0  0
   14.9763    8.9887    0.0000 C   0  0
   17.0153    9.7137    0.0000 N   0  0
   17.8576   10.2001    0.0000 C   0  0
   17.8576   11.1727    0.0000 N   0  0
   17.0153   11.6591    0.0000 C   0  0
   16.1729   11.1727    0.0000 C   0  0
   16.1729   10.2001    0.0000 C   0  0
   17.0153   12.2471    0.0000 O   0  0
   18.3750    9.9013    0.0000 O   0  0
    7.1219    9.8160    0.0000 N   0  0
    8.9753    9.1639    0.0000 O   0  0
    7.6197    9.3181    0.0000 C   0  0
    7.1214    8.8198    0.0000 C   0  0
    8.2026    9.3181    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  1  1
  2  3  1  1
  4  3  1  1
  6  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 11 24  2  0
 23 26  1  0
 13 25  1  1
 28 27  1  0
 28 29  1  0
 28 30  2  0
 32 31  1  0
 32 34  2  0
 33 32  1  0
 27 32  1  0
 40 35  1  1
 39 35  1  1
 38 40  1  1
 35 36  1  0
 40 37  1  0
 41 38  1  0
 39 41  1  0
 39 42  1  0
 42 31  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 46 49  2  0
 44 50  2  0
  3 51  1  0
  4 52  1  0
 52 28  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01020003

> <Synonyms>
LMSL01020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01020003

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)C(CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@@H](O)C2O)N3C=CC(=O)NC3=O)C1NC(=O)C

> <MMDid>
27247

> <Molecular_Formula>
C31H53N3O19P2

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.274856

$$$$

  SciTegic01210910592D

 95 96  0  0  0  0            999 V2000
   16.0271   14.8246    0.0000 O   0  0
   16.6372   13.6751    0.0000 C   0  0  1  0  0  0
   13.5262   14.9144    0.0000 C   0  0  1  0  0  0
   14.7579   14.5099    0.0000 C   0  0
   12.7434   14.4838    0.0000 O   0  0
   13.2714   13.9934    0.0000 O   0  0
   15.7574   13.2521    0.0000 N   0  0
   14.0503   15.3787    0.0000 C   0  0
   15.4017   14.0870    0.0000 C   0  0  1  0  0  0
   14.1325   13.7611    0.0000 C   0  0
   12.7434   15.8016    0.0000 O   0  0
   12.9045   13.4841    0.0000 C   0  0
   13.2301   12.8625    0.0000 C   0  0
   12.9045   12.3123    0.0000 C   0  0  1  0  0  0
   13.2301   11.7095    0.0000 C   0  0
   12.9045   11.1291    0.0000 C   0  0
   13.2301   10.5488    0.0000 C   0  0
   12.8745    9.9722    0.0000 C   0  0
   13.2301    9.3882    0.0000 C   0  0
   12.8745    8.8154    0.0000 C   0  0
   13.1965    8.2351    0.0000 C   0  0
   12.8745    7.6583    0.0000 C   0  0
   13.1965    7.0779    0.0000 C   0  0
   12.8522    6.4976    0.0000 C   0  0
   13.1965    5.9211    0.0000 C   0  0
   12.2306   12.3123    0.0000 O   0  0
   12.2306   13.4841    0.0000 O   0  0
   15.5702   12.5595    0.0000 C   0  0
   15.8960   11.9452    0.0000 C   0  0
   15.5702   11.3950    0.0000 C   0  0  1  0  0  0
   15.8960   10.7960    0.0000 C   0  0
   15.5441   10.2118    0.0000 C   0  0
   15.8960    9.6315    0.0000 C   0  0
   15.5441    9.0588    0.0000 C   0  0
   15.8624    8.4747    0.0000 C   0  0
   15.5441    7.9054    0.0000 C   0  0
   15.8624    7.3178    0.0000 C   0  0
   15.5441    6.7448    0.0000 C   0  0
   15.8624    6.1607    0.0000 C   0  0
   15.5105    5.5841    0.0000 C   0  0
   15.8399    5.0000    0.0000 C   0  0
   14.8890   11.3950    0.0000 O   0  0
   14.8890   12.5595    0.0000 O   0  0
   10.9500   15.9215    0.0000 O   0  0
   11.5679   14.7685    0.0000 C   0  0  2  0  0  0
    8.4491   16.0075    0.0000 C   0  0  2  0  0  0
    9.6847   15.6033    0.0000 C   0  0
    8.1909   15.0978    0.0000 O   0  0
   10.6806   14.3566    0.0000 N   0  0
    8.9584   16.1313    0.0000 C   0  0
   10.3285   15.1727    0.0000 C   0  0  1  0  0  0
    9.0520   14.8583    0.0000 C   0  0
    9.6060   16.7490    0.0000 O   0  0
    7.8276   14.5698    0.0000 C   0  0
    8.1497   13.9934    0.0000 C   0  0
    7.8276   13.4130    0.0000 C   0  0  1  0  0  0
    8.1497   12.7952    0.0000 C   0  0
    7.8276   12.2298    0.0000 C   0  0
    8.1497   11.6308    0.0000 C   0  0
    7.8051   11.0767    0.0000 C   0  0
    8.1497   10.4926    0.0000 C   0  0
    7.8051    9.9123    0.0000 C   0  0
    8.1160    9.3171    0.0000 C   0  0
    7.7825    8.7592    0.0000 C   0  0
    8.1160    8.1637    0.0000 C   0  0
    7.7825    7.6021    0.0000 C   0  0
    8.1160    7.0031    0.0000 C   0  0
    7.1537   13.4130    0.0000 O   0  0
    7.1537   14.5698    0.0000 O   0  0
   10.4897   13.6376    0.0000 C   0  0
   10.8190   13.0685    0.0000 C   0  0
   10.4897   12.4995    0.0000 C   0  0  1  0  0  0
   10.8190   11.9154    0.0000 C   0  0
   10.4897   11.3125    0.0000 C   0  0
   10.8190   10.7284    0.0000 C   0  0
   10.4596   10.1782    0.0000 C   0  0
   10.7892    9.5979    0.0000 C   0  0
   10.4596    9.0248    0.0000 C   0  0
   10.7892    8.4410    0.0000 C   0  0
   10.4596    7.8420    0.0000 C   0  0
   10.7892    7.2839    0.0000 C   0  0
   10.4148    6.7035    0.0000 C   0  0
   10.7628    6.1232    0.0000 C   0  0
    9.8119   12.4995    0.0000 O   0  0
    9.8119   13.6376    0.0000 O   0  0
   16.6372   12.5595    0.0000 O   0  0
    7.5280   15.9215    0.0000 O   0  0
   17.7574   12.8596    0.0000 P   0  0
   18.8821   12.5582    0.0000 O   0  0
   17.3796   12.2054    0.0000 O   0  0
   17.7574   13.7413    0.0000 O   0  0
    5.0000   15.9800    0.0000 O   0  0
    6.3668   16.2768    0.0000 P   0  0
    5.9890   15.6226    0.0000 O   0  0
    6.3668   17.1585    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  1
 12 27  2  0
  6 12  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 30 42  1  1
 28 43  2  0
  7 28  1  0
 44 45  1  0
 45 51  1  1
 46 52  1  1
 46 47  1  0
 44 47  1  0
 48 52  1  0
 49 51  1  0
 47 50  1  0
 51 52  1  1
 50 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 56 68  1  1
 54 69  2  0
 48 54  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 72 84  1  1
 70 85  2  0
 49 70  1  0
 11 45  1  0
  2 86  1  0
 46 87  1  0
 86 88  1  0
 88 89  1  0
 88 90  1  0
 88 91  2  0
 93 94  1  0
 93 95  2  0
 92 93  1  0
 93 87  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01040001

> <Synonyms>
LMSL01040001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01040001

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)OC(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)C1OC(=O)C[C@H](O)CCCCCCCCCCC

> <MMDid>
27248

> <Molecular_Formula>
C68H130N2O23P2

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1404.853967

$$$$

  SciTegic01210910592D

 91 92  0  0  0  0            999 V2000
   13.9456   14.8590    0.0000 O   0  0
   14.5619   13.7054    0.0000 C   0  0  1  0  0  0
   11.4319   14.9491    0.0000 C   0  0  1  0  0  0
   12.6719   14.5432    0.0000 C   0  0
   10.6506   14.5170    0.0000 O   0  0
   11.1805   14.0248    0.0000 O   0  0
   13.6751   13.2810    0.0000 N   0  0
   11.9619   15.4149    0.0000 C   0  0
   13.3181   14.1188    0.0000 C   0  0  1  0  0  0
   12.0408   13.7916    0.0000 C   0  0
   10.6506   15.8393    0.0000 O   0  0
   10.7746   13.4800    0.0000 C   0  0
   11.1429   12.8899    0.0000 C   0  0
   10.8121   12.3153    0.0000 C   0  0  1  0  0  0
   11.1429   11.7329    0.0000 C   0  0
   10.8121   11.1506    0.0000 C   0  0
   11.1203   10.5683    0.0000 C   0  0
   10.7746    9.9898    0.0000 C   0  0
   11.1203    9.4034    0.0000 C   0  0
   10.7746    8.8288    0.0000 C   0  0
   11.1203    8.2464    0.0000 C   0  0
   10.7746    7.6676    0.0000 C   0  0
   11.0939    7.0852    0.0000 C   0  0
   10.7746    6.5028    0.0000 C   0  0
   11.0939    5.9243    0.0000 C   0  0
   10.1358   12.3379    0.0000 O   0  0
   10.0982   13.4800    0.0000 O   0  0
   13.4873   12.5596    0.0000 C   0  0
   13.8105   11.9694    0.0000 C   0  0
   13.4873   11.3948    0.0000 C   0  0  1  0  0  0
   13.8105   10.8163    0.0000 C   0  0
   13.4647   10.2301    0.0000 C   0  0
   13.8105    9.6477    0.0000 C   0  0
   13.4647    9.0730    0.0000 C   0  0
   13.7879    8.4868    0.0000 C   0  0
   13.4383    7.9156    0.0000 C   0  0
   13.7879    7.3259    0.0000 C   0  0
   13.4383    6.7508    0.0000 C   0  0
   13.7879    6.1646    0.0000 C   0  0
   13.4383    5.5862    0.0000 C   0  0
   13.7577    5.0000    0.0000 C   0  0
   12.8072   11.4174    0.0000 O   0  0
   12.8072   12.5859    0.0000 O   0  0
    8.8546   15.9597    0.0000 O   0  0
    9.4671   14.8027    0.0000 C   0  0  2  0  0  0
    6.3411   16.0461    0.0000 C   0  0  2  0  0  0
    7.5809   15.6403    0.0000 C   0  0
    6.0780   15.1331    0.0000 O   0  0
    8.5842   14.3893    0.0000 N   0  0
    6.9311   16.3956    0.0000 C   0  0
    8.2234   15.2083    0.0000 C   0  0  1  0  0  0
    6.9498   14.8928    0.0000 C   0  0
    7.5059   16.7902    0.0000 O   0  0
    5.7173   14.5808    0.0000 C   0  0
    6.0405   13.9910    0.0000 C   0  0
    5.7173   13.4199    0.0000 C   0  0  1  0  0  0
    6.0405   12.8226    0.0000 C   0  0
    5.6950   12.2551    0.0000 C   0  0
    6.0405   11.6540    0.0000 C   0  0
    5.6950   11.0981    0.0000 C   0  0
    6.0405   10.5119    0.0000 C   0  0
    5.6950    9.9295    0.0000 C   0  0
    6.0068    9.3322    0.0000 C   0  0
    5.6686    8.7724    0.0000 C   0  0
    6.0068    8.1747    0.0000 C   0  0
    5.6686    7.6112    0.0000 C   0  0
    6.0068    7.0100    0.0000 C   0  0
    5.0374   13.4425    0.0000 O   0  0
    5.0000   14.5808    0.0000 O   0  0
    8.3887   13.6678    0.0000 C   0  0
    8.7230   13.0743    0.0000 C   0  0
    8.3887   12.4955    0.0000 C   0  0  1  0  0  0
    8.7230   11.9132    0.0000 C   0  0
    8.3887   11.3346    0.0000 C   0  0
    8.7007   10.7485    0.0000 C   0  0
    8.3626   10.1699    0.0000 C   0  0
    8.7007    9.5876    0.0000 C   0  0
    8.3626    9.0090    0.0000 C   0  0
    8.7007    8.4305    0.0000 C   0  0
    8.3626    7.8519    0.0000 C   0  0
    8.6743    7.2619    0.0000 C   0  0
    8.3135    6.6871    0.0000 C   0  0
    8.6743    6.1010    0.0000 C   0  0
    7.7086   12.5258    0.0000 O   0  0
    7.7086   13.6678    0.0000 O   0  0
    5.3680   15.8769    0.0000 O   0  0
   14.6031   12.5859    0.0000 O   0  0
   15.8255   13.1278    0.0000 P   0  0
   15.5352   12.2084    0.0000 O   0  0
   15.8255   14.2408    0.0000 O   0  0
   16.8181   12.5548    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  1
 12 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 30 42  1  1
 28 43  2  0
  7 28  1  0
 44 45  1  0
 45 51  1  1
 46 52  1  1
 46 47  1  0
 44 47  1  0
 48 52  1  0
 49 51  1  0
 47 50  1  0
 51 52  1  1
 50 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 56 68  1  1
 54 69  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 72 84  1  1
 70 85  2  0
 49 70  1  0
 11 45  1  0
  6 12  1  0
 48 54  1  0
  2 87  1  0
 46 86  1  0
 87 88  1  0
 88 89  1  0
 88 90  2  0
 88 91  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL01040002

> <Synonyms>
LMSL01040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL01040002

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@H](OCC2O[C@H](OP(=O)(O)O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](O)C1OC(=O)C[C@H](O)CCCCCCCCCCC

> <MMDid>
27249

> <Molecular_Formula>
C68H129N2O20P

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1324.887635

$$$$

  SciTegic01210910592D

125128  0  0  0  0            999 V2000
   18.7789   14.0347    0.0000 O   0  0
   19.3437   12.9775    0.0000 C   0  0  1  0  0  0
   16.4754   14.1173    0.0000 C   0  0  1  0  0  0
   17.6118   13.7454    0.0000 C   0  0
   15.7594   13.7212    0.0000 O   0  0
   16.2450   13.2703    0.0000 O   0  0
   18.5311   12.5886    0.0000 N   0  0
   16.9611   14.5441    0.0000 C   0  0
   18.2039   13.3564    0.0000 C   0  0  1  0  0  0
   17.0334   13.0566    0.0000 C   0  0
   15.7594   14.9330    0.0000 O   0  0
   15.8730   12.7710    0.0000 C   0  0
   16.2106   12.2303    0.0000 C   0  0
   15.9074   11.7037    0.0000 C   0  0  1  0  0  0
   16.2106   11.1700    0.0000 C   0  0
   15.9074   10.6364    0.0000 C   0  0
   16.1899   10.1027    0.0000 C   0  0
   15.8730    9.5725    0.0000 C   0  0
   16.1899    9.0353    0.0000 C   0  0
   15.8730    8.5087    0.0000 C   0  0
   16.1899    7.9750    0.0000 C   0  0
   15.8730    7.4446    0.0000 C   0  0
   16.1656    6.9109    0.0000 C   0  0
   15.8730    6.3771    0.0000 C   0  0
   16.1656    5.8470    0.0000 C   0  0
   15.2877   11.7244    0.0000 O   0  0
   15.2532   12.7710    0.0000 O   0  0
   18.3590   11.9275    0.0000 C   0  0
   18.6551   11.3867    0.0000 C   0  0
   18.3590   10.8601    0.0000 C   0  0  1  0  0  0
   18.6551   10.3299    0.0000 C   0  0
   18.3382    9.7928    0.0000 C   0  0
   18.6551    9.2591    0.0000 C   0  0
   18.3382    8.7324    0.0000 C   0  0
   18.6344    8.1952    0.0000 C   0  0
   18.3140    7.6718    0.0000 C   0  0
   18.6344    7.1314    0.0000 C   0  0
   18.3140    6.6044    0.0000 C   0  0
   18.6344    6.0673    0.0000 C   0  0
   18.3140    5.5372    0.0000 C   0  0
   18.6067    5.0000    0.0000 C   0  0
   17.7357   10.8808    0.0000 O   0  0
   17.7357   11.9517    0.0000 O   0  0
   14.1136   15.0434    0.0000 O   0  0
   14.6749   13.9831    0.0000 C   0  0  2  0  0  0
   11.8102   15.1225    0.0000 C   0  0  2  0  0  0
   12.9464   14.7507    0.0000 C   0  0
   11.5691   14.2859    0.0000 O   0  0
   13.8658   13.6043    0.0000 N   0  0
   12.3509   15.4428    0.0000 C   0  0
   13.5351   14.3548    0.0000 C   0  0  1  0  0  0
   12.3681   14.0657    0.0000 C   0  0
   12.8776   15.8044    0.0000 O   0  0
   11.2386   13.7798    0.0000 C   0  0
   11.5348   13.2393    0.0000 C   0  0
   11.2386   12.7159    0.0000 C   0  0  1  0  0  0
   11.5348   12.1685    0.0000 C   0  0
   11.2182   11.6485    0.0000 C   0  0
   11.5348   11.0977    0.0000 C   0  0
   11.2182   10.5882    0.0000 C   0  0
   11.5348   10.0510    0.0000 C   0  0
   11.2182    9.5174    0.0000 C   0  0
   11.5039    8.9700    0.0000 C   0  0
   11.1940    8.4570    0.0000 C   0  0
   11.5039    7.9093    0.0000 C   0  0
   11.1940    7.3928    0.0000 C   0  0
   11.5039    6.8420    0.0000 C   0  0
   10.6156   12.7366    0.0000 O   0  0
   10.5812   13.7798    0.0000 O   0  0
   13.6866   12.9431    0.0000 C   0  0
   13.9930   12.3993    0.0000 C   0  0
   13.6866   11.8688    0.0000 C   0  0  1  0  0  0
   13.9930   11.3352    0.0000 C   0  0
   13.6866   10.8050    0.0000 C   0  0
   13.9725   10.2679    0.0000 C   0  0
   13.6627    9.7376    0.0000 C   0  0
   13.9725    9.2040    0.0000 C   0  0
   13.6627    8.6738    0.0000 C   0  0
   13.9725    8.1436    0.0000 C   0  0
   13.6627    7.6134    0.0000 C   0  0
   13.9484    7.0728    0.0000 C   0  0
   13.6177    6.5461    0.0000 C   0  0
   13.9484    6.0089    0.0000 C   0  0
   13.0634   11.8965    0.0000 O   0  0
   13.0634   12.9431    0.0000 O   0  0
   10.0061   17.5948    0.0000 C   0  0  2  0  0  0
   10.6156   16.5721    0.0000 C   0  0  1  0  0  0
   11.7586   16.9096    0.0000 C   0  0
   12.9052   16.5721    0.0000 C   0  0  2  0  0  0
   12.2820   17.5948    0.0000 O   0  0
   11.1493   17.3123    0.0000 C   0  0
    5.3682   18.6965    0.0000 C   0  0  1  0  0  0
    6.5148   18.3729    0.0000 C   0  0
    7.6683   18.6965    0.0000 O   0  0
    8.2709   17.6636    0.0000 C   0  0  1  0  0  0
    7.1209   17.9665    0.0000 C   0  0
    5.9708   17.6394    0.0000 C   0  0
   13.4045   16.7719    0.0000 C   0  0
   13.4045   17.4226    0.0000 O   0  0
   13.8658   16.4585    0.0000 O   0  0
   10.7220   18.7516    0.0000 C   0  0  1  0  0  0
   11.5039   19.1337    0.0000 C   0  0
   12.0582   18.5725    0.0000 O   0  0
    6.8695   20.2009    0.0000 C   0  0
    7.4239   19.6501    0.0000 O   0  0
    6.0846   19.8327    0.0000 C   0  0  1  0  0  0
    5.1789   19.8636    0.0000 O   0  0
    5.0000   17.9080    0.0000 O   0  0
    8.2467   16.9508    0.0000 O   0  0
   10.9185   14.9675    0.0000 O   0  0
   19.3814   11.9517    0.0000 O   0  0
    8.6531   17.8736    0.0000 C   0  0
    8.6531   18.5243    0.0000 O   0  0
    9.1145   17.5603    0.0000 O   0  0
   20.5016   12.4483    0.0000 P   0  0
   20.2356   11.6057    0.0000 O   0  0
   20.5016   13.4682    0.0000 O   0  0
    9.6819   15.3749    0.0000 P   0  0
    8.6177   14.9315    0.0000 O   0  0
    9.5046   14.6655    0.0000 O   0  0
    9.6819   16.1288    0.0000 O   0  0
    5.1923   19.3535    0.0000 O   0  0
    9.8371   18.2255    0.0000 O   0  0
    9.8043   18.9975    0.0000 O   0  0
   21.4112   11.9231    0.0000 O   0  0
  1  2  1  0
  2  9  1  1
  3 10  1  1
  3  4  1  0
  1  4  1  0
  3  5  1  0
  6 10  1  0
  7  9  1  0
  4  8  1  0
  9 10  1  1
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  1
 12 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 30 42  1  1
 28 43  2  0
  7 28  1  0
 44 45  1  0
 45 51  1  1
 46 52  1  1
 46 47  1  0
 44 47  1  0
 48 52  1  0
 49 51  1  0
 47 50  1  0
 51 52  1  1
 50 53  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 56 68  1  1
 54 69  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 72 84  1  1
 70 85  2  0
 49 70  1  0
 11 45  1  0
 86 87  1  1
 87 88  1  1
 89 88  1  1
 89 90  1  0
 90 91  1  0
 86 91  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  1
 96 97  1  1
 92 97  1  1
 89 98  1  0
 98 99  2  0
 98100  1  0
 91101  1  0
101102  1  0
102103  1  0
104105  1  0
104106  1  0
 93106  1  0
106107  1  6
 97108  1  0
 95109  1  0
 87109  1  0
 53 89  1  0
  6 12  1  0
 48 54  1  0
  2111  1  0
 46110  1  0
112113  2  0
112114  1  0
112 95  1  0
111115  1  0
115116  1  0
115117  2  0
110118  1  0
118119  1  0
118120  1  0
118121  2  0
 92122  1  0
 86123  1  0
101124  1  6
115125  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSL02000003

> <Synonyms>
LMSL02000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMSL02000003

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@H](OCC2O[C@H](OP(=O)(O)O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)OC(CO[C@@]3(C[C@@H](O[C@@]4(CC(O)[C@@H](O)C(O4)[C@H](O)CO)C(=O)O)[
C@@H](O)C(O3)[C@H](O)CO)C(=O)O)[C@@H](OP(=O)(O)O)C1OC(=O)C[C@H](O)CCCCCCCCCCC

> <MMDid>
27250

> <Molecular_Formula>
C84H154N2O37P2

> <H_Count>
154

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
2

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1844.970577

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   16.6232    7.2350    0.0000 C   0  0
   15.9446    6.8444    0.0000 C   0  0  1  0  0  0
   15.2660    7.2350    0.0000 C   0  0  1  0  0  0
   14.5875    6.8444    0.0000 C   0  0
   13.9089    7.2350    0.0000 C   0  0
   15.5525    6.1658    0.0000 N   0  0
   13.2305    6.8444    0.0000 C   0  0
   12.5520    7.2350    0.0000 C   0  0
   11.8734    6.8444    0.0000 C   0  0
   11.1948    7.2350    0.0000 C   0  0
   10.5163    6.8444    0.0000 C   0  0
    9.8378    7.2350    0.0000 C   0  0
    9.1592    6.8444    0.0000 C   0  0
    8.4806    7.2350    0.0000 C   0  0
    7.8021    6.8444    0.0000 C   0  0
    7.1235    7.2350    0.0000 C   0  0
    6.4451    6.8444    0.0000 C   0  0
    5.7666    7.2366    0.0000 C   0  0
    5.0880    6.8444    0.0000 C   0  0
   15.6582    7.9142    0.0000 O   0  0
   14.8683    5.7622    0.0000 C   0  0
   14.1091    6.2004    0.0000 C   0  0
   13.3501    5.7622    0.0000 C   0  0
   12.5909    6.2004    0.0000 C   0  0
   11.8319    5.7622    0.0000 C   0  0
   11.0727    6.2004    0.0000 C   0  0
   10.3138    5.7622    0.0000 C   0  0
    9.5545    6.2004    0.0000 C   0  0
    8.7956    5.7622    0.0000 C   0  0
    8.0363    6.2004    0.0000 C   0  0
    7.2773    5.7622    0.0000 C   0  0
    6.5181    6.2004    0.0000 C   0  0
    5.7591    5.7622    0.0000 C   0  0
    5.0000    6.2004    0.0000 C   0  0
   14.8683    5.0000    0.0000 O   0  0
   17.3016    6.8444    0.0000 S   0  0
   18.0473    7.2749    0.0000 O   0  0
   17.3016    6.1004    0.0000 O   0  0
   18.2400    6.5930    0.0000 O   0  0
 36  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2  6  1  6
  3 20  1  1
  6 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 21 35  2  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP00000001

> <Synonyms>
LMSP00000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP00000001

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27251

> <Molecular_Formula>
C32H63NO5S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.442695

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   18.1024    7.2283    0.0000 C   0  0
   17.4259    6.8390    0.0000 C   0  0  1  0  0  0
   16.7494    7.2283    0.0000 C   0  0  1  0  0  0
   16.0728    6.8390    0.0000 C   0  0
   15.3962    7.2283    0.0000 C   0  0
   17.0348    6.1624    0.0000 N   0  0
   14.7198    6.8390    0.0000 C   0  0
   14.0433    7.2283    0.0000 C   0  0
   13.3667    6.8390    0.0000 C   0  0
   12.6902    7.2283    0.0000 C   0  0
   12.0136    6.8390    0.0000 C   0  0
   11.3371    7.2283    0.0000 C   0  0
   10.6607    6.8390    0.0000 C   0  0
    9.9841    7.2283    0.0000 C   0  0
    9.3075    6.8390    0.0000 C   0  0
    8.6309    7.2283    0.0000 C   0  0
    7.9547    6.8390    0.0000 C   0  0
    7.2780    7.2300    0.0000 C   0  0
    6.6014    6.8390    0.0000 C   0  0
   17.1403    7.9056    0.0000 O   0  0
   16.3528    5.7599    0.0000 C   0  0
   15.5958    6.1969    0.0000 C   0  0
   14.8391    5.7599    0.0000 C   0  0
   14.0821    6.1969    0.0000 C   0  0
   13.3254    5.7599    0.0000 C   0  0
   12.5684    6.1969    0.0000 C   0  0
   11.8117    5.7599    0.0000 C   0  0
   11.0548    6.1969    0.0000 C   0  0
   10.2980    5.7599    0.0000 C   0  0
    9.5411    6.1969    0.0000 C   0  0
    8.7843    5.7599    0.0000 C   0  0
    8.0274    6.1969    0.0000 C   0  0
    7.2707    5.7599    0.0000 C   0  0
   16.3528    5.0000    0.0000 O   0  0
   18.7789    6.8390    0.0000 S   0  0
   19.5223    7.2681    0.0000 O   0  0
   18.7789    6.0971    0.0000 O   0  0
   19.7145    6.5882    0.0000 O   0  0
    6.5137    6.1969    0.0000 C   0  0
    5.7570    5.7599    0.0000 C   0  0
    5.0000    6.1969    0.0000 C   0  0
 35  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2  6  1  6
  3 20  1  1
  6 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 39 33  1  0
 21 34  2  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 40 39  1  0
 41 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP00000002

> <Synonyms>
LMSP00000002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP00000002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)(=O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27252

> <Molecular_Formula>
C34H67NO5S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.473995

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
   18.1024    7.2283    0.0000 C   0  0
   17.4259    6.8390    0.0000 C   0  0  1  0  0  0
   16.7494    7.2283    0.0000 C   0  0  1  0  0  0
   16.0728    6.8390    0.0000 C   0  0
   15.3962    7.2283    0.0000 C   0  0
   17.0348    6.1624    0.0000 N   0  0
   14.7198    6.8390    0.0000 C   0  0
   14.0433    7.2283    0.0000 C   0  0
   13.3667    6.8390    0.0000 C   0  0
   12.6902    7.2283    0.0000 C   0  0
   12.0136    6.8390    0.0000 C   0  0
   11.3371    7.2283    0.0000 C   0  0
   10.6607    6.8390    0.0000 C   0  0
    9.9841    7.2283    0.0000 C   0  0
    9.3075    6.8390    0.0000 C   0  0
    8.6309    7.2283    0.0000 C   0  0
    7.9547    6.8390    0.0000 C   0  0
    7.2780    7.2300    0.0000 C   0  0
    6.6014    6.8390    0.0000 C   0  0
   17.1403    7.9056    0.0000 O   0  0
   16.3528    5.7599    0.0000 C   0  0
   15.5958    6.1969    0.0000 C   0  0
   14.8391    5.7599    0.0000 C   0  0
   14.0821    6.1969    0.0000 C   0  0
   13.3254    5.7599    0.0000 C   0  0
   12.5684    6.1969    0.0000 C   0  0
   11.8117    5.7599    0.0000 C   0  0
   11.0548    6.1969    0.0000 C   0  0
   10.2980    5.7599    0.0000 C   0  0
    9.5411    6.1969    0.0000 C   0  0
    8.7843    5.7599    0.0000 C   0  0
    8.0274    6.1969    0.0000 C   0  0
    7.2707    5.7599    0.0000 C   0  0
   16.3528    5.0000    0.0000 O   0  0
   18.7789    6.8390    0.0000 S   0  0
   19.5223    7.2681    0.0000 O   0  0
   18.7789    6.0971    0.0000 O   0  0
   19.7145    6.5882    0.0000 O   0  0
    6.5137    6.1969    0.0000 C   0  0
    5.7570    5.7599    0.0000 C   0  0
    5.0000    6.1969    0.0000 C   0  0
 35  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2  6  1  6
  3 20  1  1
  6 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 39 33  1  0
 21 34  2  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 40 39  1  0
 41 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP00000003

> <Synonyms>
LMSP00000003

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP00000003

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CS(=O)(=O)O)NC(=O)C\C=C\CCCCCCCCCCCC

> <MMDid>
27253

> <Molecular_Formula>
C34H65NO5S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.458345

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.0948    5.7115    0.0000 O   0  0
   16.3835    6.1212    0.0000 C   0  0
   15.6720    5.7115    0.0000 C   0  0  1  0  0  0
   14.9605    6.1212    0.0000 C   0  0  1  0  0  0
   14.2491    5.7115    0.0000 C   0  0
   13.5375    6.1212    0.0000 C   0  0
   15.2607    5.0000    0.0000 N   0  0
   12.8261    5.7115    0.0000 C   0  0
   12.1147    6.1212    0.0000 C   0  0
   11.4031    5.7115    0.0000 C   0  0
   10.6916    6.1212    0.0000 C   0  0
    9.9801    5.7115    0.0000 C   0  0
    9.2689    6.1212    0.0000 C   0  0
    8.5573    5.7115    0.0000 C   0  0
    7.8459    6.1212    0.0000 C   0  0
    7.1344    5.7115    0.0000 C   0  0
    6.4229    6.1212    0.0000 C   0  0
    5.7115    5.7115    0.0000 C   0  0
    5.0000    6.1228    0.0000 C   0  0
   15.3717    6.8334    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3  7  1  6
  4 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01040002

> <Synonyms>
LMSP01040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01040002

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27254

> <Molecular_Formula>
C17H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.266779

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.0948    5.7115    0.0000 O   0  0
   16.3835    6.1212    0.0000 C   0  0
   15.6720    5.7115    0.0000 C   0  0  1  0  0  0
   14.9605    6.1212    0.0000 C   0  0  1  0  0  0
   14.2491    5.7115    0.0000 C   0  0
   13.5375    6.1212    0.0000 C   0  0
   15.2607    5.0000    0.0000 N   0  0
   12.8261    5.7115    0.0000 C   0  0
   12.1147    6.1212    0.0000 C   0  0
   11.4031    5.7115    0.0000 C   0  0
   10.6916    6.1212    0.0000 C   0  0
    9.9801    5.7115    0.0000 C   0  0
    9.2689    6.1212    0.0000 C   0  0
    8.5573    5.7115    0.0000 C   0  0
    7.8459    6.1212    0.0000 C   0  0
    7.1344    5.7115    0.0000 C   0  0
    6.4229    6.1212    0.0000 C   0  0
    5.7115    5.7115    0.0000 C   0  0
    5.0000    6.1228    0.0000 C   0  0
   15.3717    6.8334    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3  7  1  6
  4 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01040003

> <Synonyms>
LMSP01040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01040003

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <MMDid>
27255

> <Molecular_Formula>
C17H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.282429

$$$$

  SciTegic01210910592D

 25 23  0  0  0  0            999 V2000
   18.7399    5.6836    0.0000 O   0  5
   18.0001    5.9850    0.0000 P   0  0
   17.6420    5.3643    0.0000 O   0  0
   18.0001    6.7248    0.0000 O   0  0
   16.9361    5.7023    0.0000 O   0  0
   16.2340    6.1064    0.0000 C   0  0
   15.5318    5.7023    0.0000 C   0  0  1  0  0  0
   14.8297    6.1064    0.0000 C   0  0  1  0  0  0
   14.1276    5.7023    0.0000 C   0  0
   13.4254    6.1064    0.0000 C   0  0
   15.1260    5.0000    0.0000 N   0  0
   12.7233    5.7023    0.0000 C   0  0
   12.0212    6.1064    0.0000 C   0  0
   11.3190    5.7023    0.0000 C   0  0
   10.6169    6.1064    0.0000 C   0  0
    9.9148    5.7023    0.0000 C   0  0
    9.2128    6.1064    0.0000 C   0  0
    8.5105    5.7023    0.0000 C   0  0
    7.8085    6.1064    0.0000 C   0  0
    7.1062    5.7023    0.0000 C   0  0
    6.4042    6.1064    0.0000 C   0  0
    5.7020    5.7023    0.0000 C   0  0
    5.0000    6.1080    0.0000 C   0  0
   15.2356    6.8095    0.0000 O   0  0
   18.7964    5.0284    0.0000 N   0  3
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 11  1  6
  8 24  1  1
  5  2  1  0
M  CHG  2   1  -1  25   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01040004

> <Synonyms>
LMSP01040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01040004

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)[O-]

> <MMDid>
27256

> <Molecular_Formula>
C17H39N2O5P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.25966

$$$$

  SciTegic01210910592D

 25 23  0  0  0  0            999 V2000
   18.7399    5.6836    0.0000 O   0  5
   18.0001    5.9850    0.0000 P   0  0
   17.6420    5.3643    0.0000 O   0  0
   18.0001    6.7248    0.0000 O   0  0
   16.9360    5.7023    0.0000 O   0  0
   16.2340    6.1064    0.0000 C   0  0
   15.5318    5.7023    0.0000 C   0  0  1  0  0  0
   14.8297    6.1064    0.0000 C   0  0  1  0  0  0
   14.1275    5.7023    0.0000 C   0  0
   13.4254    6.1064    0.0000 C   0  0
   15.1260    5.0000    0.0000 N   0  0
   12.7233    5.7023    0.0000 C   0  0
   12.0212    6.1064    0.0000 C   0  0
   11.3190    5.7023    0.0000 C   0  0
   10.6169    6.1064    0.0000 C   0  0
    9.9148    5.7023    0.0000 C   0  0
    9.2128    6.1064    0.0000 C   0  0
    8.5105    5.7023    0.0000 C   0  0
    7.8085    6.1064    0.0000 C   0  0
    7.1062    5.7023    0.0000 C   0  0
    6.4042    6.1064    0.0000 C   0  0
    5.7020    5.7023    0.0000 C   0  0
    5.0000    6.1080    0.0000 C   0  0
   15.2356    6.8095    0.0000 O   0  0
   18.7964    5.0284    0.0000 N   0  3
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 11  1  6
  8 24  1  1
  5  2  1  0
M  CHG  2   1  -1  25   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01040005

> <Synonyms>
LMSP01040005

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01040005

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)[O-]

> <MMDid>
27257

> <Molecular_Formula>
C17H41N2O5P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.27531

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.4158    6.2448    0.0000 C   0  0
   15.1346    5.8298    0.0000 O   0  0
   13.6919    5.8298    0.0000 C   0  0  1  0  0  0
   12.9676    6.2448    0.0000 C   0  0  1  0  0  0
   12.2432    5.8298    0.0000 C   0  0
   11.5189    6.2448    0.0000 C   0  0
   10.7945    5.8298    0.0000 C   0  0
   10.0702    6.2448    0.0000 C   0  0
    9.3460    5.8298    0.0000 C   0  0
    8.6216    6.2448    0.0000 C   0  0
    7.8973    5.8298    0.0000 C   0  0
    7.1730    6.2448    0.0000 C   0  0
    6.4487    5.8298    0.0000 C   0  0
    5.7243    6.2448    0.0000 C   0  0
    5.0000    5.8298    0.0000 C   0  0
   13.6919    5.0000    0.0000 N   0  0
   12.9676    6.9333    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  4 17  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01040006

> <Synonyms>
LMSP01040006

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01040006

> <Canonical_Smiles>
CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27258

> <Molecular_Formula>
C14H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.219829

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
   19.4511    5.6840    0.0000 O   0  0
   18.7109    5.9855    0.0000 P   0  0
   18.3526    5.3645    0.0000 O   0  0
   18.7109    6.7258    0.0000 O   0  0
   17.6462    5.7027    0.0000 O   0  0
   16.9437    6.1071    0.0000 C   0  0
   16.2411    5.7027    0.0000 C   0  0  1  0  0  0
   15.5385    6.1071    0.0000 C   0  0  1  0  0  0
   14.8359    5.7027    0.0000 C   0  0
   14.1333    6.1071    0.0000 C   0  0
   15.8350    5.0000    0.0000 N   0  0
   13.4308    5.7027    0.0000 C   0  0
   12.7283    6.1071    0.0000 C   0  0
   12.0256    5.7027    0.0000 C   0  0
   11.3231    6.1071    0.0000 C   0  0
   10.6205    5.7027    0.0000 C   0  0
    9.9181    6.1071    0.0000 C   0  0
    9.2154    5.7027    0.0000 C   0  0
    8.5129    6.1071    0.0000 C   0  0
    7.8102    5.7027    0.0000 C   0  0
    7.1077    6.1071    0.0000 C   0  0
    6.4052    5.7027    0.0000 C   0  0
    5.7027    6.1087    0.0000 C   0  0
    5.0000    5.7027    0.0000 C   0  0
   15.9446    6.8105    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 11  1  6
  8 25  1  1
  5  2  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01050001

> <Synonyms>
LMSP01050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01050001

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)O

> <MMDid>
27259

> <Molecular_Formula>
C18H38NO5P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.248761

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
   16.4957    6.2533    0.0000 C   0  0  1  0  0  0
   15.7822    6.6640    0.0000 C   0  0  1  0  0  0
   15.0685    6.2533    0.0000 C   0  0
   16.0833    5.5398    0.0000 N   0  0
   17.2094    6.6653    0.0000 C   0  0
   17.9230    6.2533    0.0000 O   0  0
   19.6896    6.2361    0.0000 O   0  0
   20.4031    5.8241    0.0000 C   0  0
   21.1168    6.2361    0.0000 C   0  0
   21.8305    5.8241    0.0000 N   0  3
   22.5443    6.2361    0.0000 C   0  0
   21.8305    5.0000    0.0000 C   0  0
   22.5443    5.4120    0.0000 C   0  0
   18.9384    6.5420    0.0000 P   0  0
   18.5748    5.9119    0.0000 O   0  0
   18.9384    7.2933    0.0000 O   0  0
   16.1706    7.3368    0.0000 O   0  0
   14.3495    6.6640    0.0000 C   0  0
   13.6303    6.2533    0.0000 C   0  0
   12.9111    6.6640    0.0000 C   0  0
   12.1919    6.2533    0.0000 C   0  0
   11.4727    6.6640    0.0000 C   0  0
   10.7535    6.2533    0.0000 C   0  0
   10.0343    6.6640    0.0000 C   0  0
    9.3152    6.2533    0.0000 C   0  0
    8.5960    6.6640    0.0000 C   0  0
    7.8768    6.2533    0.0000 C   0  0
    7.1576    6.6640    0.0000 C   0  0
    6.4384    6.2533    0.0000 C   0  0
    5.7192    6.6640    0.0000 C   0  0
    5.0000    6.2533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 14  6  1  0
  2 17  1  1
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01060002

> <Synonyms>
LMSP01060002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01060002

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
27260

> <Molecular_Formula>
C23H52N2O5P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
467.361934

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.2614    6.2395    0.0000 C   0  0
   17.9771    5.8263    0.0000 O   0  0
   16.5405    5.8263    0.0000 C   0  0  1  0  0  0
   15.8192    6.2395    0.0000 C   0  0  1  0  0  0
   15.0979    5.8263    0.0000 C   0  0
   14.3766    6.2395    0.0000 C   0  0
   13.6553    5.8263    0.0000 C   0  0
   12.9340    6.2395    0.0000 C   0  0
   12.2128    5.8263    0.0000 C   0  0
   11.4915    6.2395    0.0000 C   0  0
   10.7702    5.8263    0.0000 C   0  0
   10.0489    6.2395    0.0000 C   0  0
    9.3277    5.8263    0.0000 C   0  0
    8.6064    6.2395    0.0000 C   0  0
    7.8851    5.8263    0.0000 C   0  0
    7.1639    5.8263    0.0000 C   0  0
    6.4426    6.2395    0.0000 C   0  0
    5.7213    5.8263    0.0000 C   0  0
    5.0000    6.2395    0.0000 C   0  0
   16.5405    5.0000    0.0000 N   0  0
   15.8192    7.0660    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080002

> <Synonyms>
LMSP01080002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080002

> <Canonical_Smiles>
CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27261

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.1829    6.2317    0.0000 C   0  0
   17.8941    5.8211    0.0000 O   0  0
   16.4667    5.8211    0.0000 C   0  0  1  0  0  0
   15.7500    6.2317    0.0000 C   0  0  1  0  0  0
   15.0333    5.8211    0.0000 C   0  0
   14.3166    6.2317    0.0000 C   0  0
   13.6000    5.8211    0.0000 C   0  0
   12.8833    6.2317    0.0000 C   0  0
   12.1667    5.8211    0.0000 C   0  0
   11.4500    6.2317    0.0000 C   0  0
   10.7334    5.8211    0.0000 C   0  0
   10.0166    6.2317    0.0000 C   0  0
    9.3000    5.8211    0.0000 C   0  0
    8.5833    6.2317    0.0000 C   0  0
    7.8666    5.8211    0.0000 C   0  0
    7.1500    6.2317    0.0000 C   0  0
    6.4334    5.8211    0.0000 C   0  0
    5.7167    6.2317    0.0000 C   0  0
    5.0000    5.8211    0.0000 C   0  0
   16.4667    5.0000    0.0000 N   0  0
   15.7500    7.0528    0.0000 O   0  0
   13.6000    5.0000    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
  7 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080003

> <Synonyms>
LMSP01080003

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080003

> <Canonical_Smiles>
CCCCCCCCCCCCC(O)\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27262

> <Molecular_Formula>
C18H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.277344

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.1802    6.2313    0.0000 C   0  0
   17.8913    5.8209    0.0000 O   0  0
   16.4641    5.8209    0.0000 C   0  0  1  0  0  0
   15.7476    6.2313    0.0000 C   0  0
   15.0311    5.8209    0.0000 C   0  0
   14.3145    6.2313    0.0000 C   0  0
   13.5981    5.8209    0.0000 C   0  0
   12.8815    6.2313    0.0000 C   0  0
   12.1651    5.8209    0.0000 C   0  0
   11.4485    6.2313    0.0000 C   0  0
   10.7321    5.8209    0.0000 C   0  0
   10.0156    6.2313    0.0000 C   0  0
    9.2990    5.8209    0.0000 C   0  0
    8.5825    6.2313    0.0000 C   0  0
    7.8660    5.8209    0.0000 C   0  0
    7.1495    6.2313    0.0000 C   0  0
    6.4330    5.8209    0.0000 C   0  0
    5.7165    6.2313    0.0000 C   0  0
    5.0000    5.8209    0.0000 C   0  0
   16.4641    5.0000    0.0000 N   0  0
   14.3145    7.0524    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  6 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080004

> <Synonyms>
LMSP01080004

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080004

> <Canonical_Smiles>
CCCCCCCCCCCCCC(O)\C=C\[C@@H](N)CO

> <MMDid>
27263

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.7510    6.2318    0.0000 C   0  0
   16.4623    5.8213    0.0000 O   0  0
   15.0347    5.8213    0.0000 C   0  0  1  0  0  0
   14.3179    6.2318    0.0000 C   0  0  1  0  0  0
   13.6011    5.8213    0.0000 C   0  0
   12.8843    6.2318    0.0000 C   0  0
   12.1676    5.8213    0.0000 C   0  0
   11.4508    6.2318    0.0000 C   0  0
   10.7341    5.8213    0.0000 C   0  0
   10.0173    6.2318    0.0000 C   0  0
    9.3006    5.8213    0.0000 C   0  0
    8.5838    6.2318    0.0000 C   0  0
    7.8670    5.8213    0.0000 C   0  0
    7.1502    6.2318    0.0000 C   0  0
    6.4335    5.8213    0.0000 C   0  0
    5.7168    6.2318    0.0000 C   0  0
    5.0000    5.8213    0.0000 C   0  0
   15.0347    5.0000    0.0000 N   0  0
   14.3179    7.0531    0.0000 O   0  0
    5.7168    7.0531    0.0000 C   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  6
  4 19  1  1
 16 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080005

> <Synonyms>
LMSP01080005

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080005

> <Canonical_Smiles>
CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27264

> <Molecular_Formula>
C17H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.266779

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   15.7462    6.2379    0.0000 C   0  0
   16.4571    5.8274    0.0000 O   0  0
   15.0302    5.8274    0.0000 C   0  0  1  0  0  0
   14.3137    6.2379    0.0000 C   0  0  1  0  0  0
   13.5972    5.8274    0.0000 C   0  0
   12.8808    6.2379    0.0000 C   0  0
   12.1643    5.8274    0.0000 C   0  0
   11.4478    6.2379    0.0000 C   0  0
   10.7315    5.8274    0.0000 C   0  0
   10.0151    6.2379    0.0000 C   0  0
    9.2986    5.8274    0.0000 C   0  0
    8.5821    6.2379    0.0000 C   0  0
    7.8657    5.8274    0.0000 C   0  0
    7.1493    6.2379    0.0000 C   0  0
    6.4328    5.8274    0.0000 C   0  0
    5.7164    6.2379    0.0000 C   0  0
    5.0000    5.8274    0.0000 C   0  0
   15.0302    5.0066    0.0000 N   0  0
   14.3137    7.0588    0.0000 O   0  0
    6.4328    5.0000    0.0000 C   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  6
  4 19  1  1
 15 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080006

> <Synonyms>
LMSP01080006

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080006

> <Canonical_Smiles>
CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27265

> <Molecular_Formula>
C17H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.266779

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   14.4976    6.1178    0.0000 C   0  0
   15.2227    5.6993    0.0000 O   0  0
   13.7674    5.6993    0.0000 C   0  0  1  0  0  0
   13.0368    6.1178    0.0000 C   0  0  1  0  0  0
   12.3062    5.6993    0.0000 C   0  0
   11.5756    6.1178    0.0000 C   0  0
   10.8449    5.6993    0.0000 C   0  0
   10.1143    6.1178    0.0000 C   0  0
    9.3838    5.6993    0.0000 C   0  0
    8.6531    6.1178    0.0000 C   0  0
    7.9225    5.6993    0.0000 C   0  0
    7.1919    6.1178    0.0000 C   0  0
    6.4613    5.6993    0.0000 C   0  0
    5.7306    6.1178    0.0000 C   0  0
    5.0000    5.6993    0.0000 C   0  0
   13.7674    5.0000    0.0000 N   0  0
   13.0368    6.8357    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 16  1  6
  4 17  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080007

> <Synonyms>
LMSP01080007

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080007

> <Canonical_Smiles>
CCCCCCC\C=C\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27266

> <Molecular_Formula>
C14H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.204179

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4874    6.0539    0.0000 C   0  0
   18.2163    5.6331    0.0000 O   0  0
   16.7532    5.6331    0.0000 C   0  0  1  0  0  0
   16.0186    6.0539    0.0000 C   0  0  1  0  0  0
   15.2840    5.6331    0.0000 C   0  0
   14.5495    6.0539    0.0000 C   0  0
   13.8149    5.6331    0.0000 C   0  0
   13.0803    6.0539    0.0000 C   0  0
   12.3458    5.6331    0.0000 C   0  0
   11.6112    5.6331    0.0000 C   0  0
   10.8766    6.0539    0.0000 C   0  0
   10.1420    5.6331    0.0000 C   0  0
    9.4074    6.0539    0.0000 C   0  0
    8.6728    5.6331    0.0000 C   0  0
    7.9382    6.0539    0.0000 C   0  0
    7.2038    5.6331    0.0000 C   0  0
    6.4691    6.0539    0.0000 C   0  0
    5.7346    5.6331    0.0000 C   0  0
    5.0000    6.0539    0.0000 C   0  0
   16.7532    5.0000    0.0000 N   0  0
   16.0186    6.7995    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080008

> <Synonyms>
LMSP01080008

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080008

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCCC[C@@H](O)[C@@H](N)CO

> <MMDid>
27267

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.4713    6.2052    0.0000 C   0  0
   18.1993    5.7850    0.0000 O   0  0
   16.7381    5.7850    0.0000 C   0  0  1  0  0  0
   16.0044    6.2052    0.0000 C   0  0  1  0  0  0
   15.2708    5.7850    0.0000 C   0  0  1  0  0  0
   14.5371    6.2052    0.0000 C   0  0
   13.8035    5.7850    0.0000 C   0  0
   13.0699    6.2052    0.0000 C   0  0
   12.3363    5.7850    0.0000 C   0  0
   11.6027    5.7850    0.0000 C   0  0
   10.8691    6.2052    0.0000 C   0  0
   10.1354    5.7850    0.0000 C   0  0
    9.4017    6.2052    0.0000 C   0  0
    8.6681    5.7850    0.0000 C   0  0
    7.9345    6.2052    0.0000 C   0  0
    7.2009    5.7850    0.0000 C   0  0
    6.4673    6.2052    0.0000 C   0  0
    5.7337    5.7850    0.0000 C   0  0
    5.0000    6.2052    0.0000 C   0  0
   16.7381    5.0501    0.0000 N   0  0
   16.0044    6.9089    0.0000 O   0  0
   15.2708    5.0000    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
  5 22  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080009

> <Synonyms>
LMSP01080009

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080009

> <Canonical_Smiles>
CCCCCCCCC\C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO

> <MMDid>
27268

> <Molecular_Formula>
C18H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.277344

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.1798    6.2313    0.0000 C   0  0
   17.8908    5.8209    0.0000 O   0  0
   16.4638    5.8209    0.0000 C   0  0  1  0  0  0
   15.7472    6.2313    0.0000 C   0  0  1  0  0  0
   15.0308    5.8209    0.0000 C   0  0
   14.3143    6.2313    0.0000 C   0  0
   13.5977    5.8209    0.0000 C   0  0
   12.8813    6.2313    0.0000 C   0  0
   12.1649    5.8209    0.0000 C   0  0
   11.4484    6.2313    0.0000 C   0  0
   10.7319    5.8209    0.0000 C   0  0
   10.0154    6.2313    0.0000 C   0  0
    9.2989    5.8209    0.0000 C   0  0
    8.5824    6.2313    0.0000 C   0  0
    7.8659    5.8209    0.0000 C   0  0
    7.1495    6.2313    0.0000 C   0  0
    6.4330    5.8209    0.0000 C   0  0
    5.7165    6.2313    0.0000 C   0  0
    5.0000    5.8209    0.0000 C   0  0
   16.4638    5.0000    0.0000 N   0  0
   15.7472    7.0523    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080010

> <Synonyms>
LMSP01080010

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080010

> <Canonical_Smiles>
CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27269

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.2611    6.2396    0.0000 C   0  0
   17.9768    5.8263    0.0000 O   0  0
   16.5402    5.8263    0.0000 C   0  0  1  0  0  0
   15.8189    6.2396    0.0000 C   0  0  1  0  0  0
   15.0977    5.8263    0.0000 C   0  0
   14.3764    6.2396    0.0000 C   0  0
   13.6551    5.8263    0.0000 C   0  0
   12.9338    6.2396    0.0000 C   0  0
   12.2127    5.8263    0.0000 C   0  0
   11.4914    5.8263    0.0000 C   0  0
   10.7701    6.2396    0.0000 C   0  0
   10.0488    5.8263    0.0000 C   0  0
    9.3276    6.2396    0.0000 C   0  0
    8.6063    5.8263    0.0000 C   0  0
    7.8850    6.2396    0.0000 C   0  0
    7.1638    5.8263    0.0000 C   0  0
    6.4426    6.2396    0.0000 C   0  0
    5.7212    5.8263    0.0000 C   0  0
    5.0000    6.2396    0.0000 C   0  0
   16.5402    5.0000    0.0000 N   0  0
   15.8189    7.0660    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080011

> <Synonyms>
LMSP01080011

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080011

> <Canonical_Smiles>
CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27270

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.1830    6.2316    0.0000 C   0  0
   17.8941    5.8211    0.0000 O   0  0
   16.4667    5.8211    0.0000 C   0  0  1  0  0  0
   15.7500    6.2316    0.0000 C   0  0  1  0  0  0
   15.0333    5.8211    0.0000 C   0  0
   14.3166    6.2316    0.0000 C   0  0
   13.6000    5.8211    0.0000 C   0  0
   12.8832    6.2316    0.0000 C   0  0
   12.1667    5.8211    0.0000 C   0  0
   11.4500    6.2316    0.0000 C   0  0
   10.7333    5.8211    0.0000 C   0  0
   10.0166    6.2316    0.0000 C   0  0
    9.3000    5.8211    0.0000 C   0  0
    8.5833    6.2316    0.0000 C   0  0
    7.8666    5.8211    0.0000 C   0  0
    7.1500    6.2316    0.0000 C   0  0
    6.4334    5.8211    0.0000 C   0  0
    5.7167    6.2316    0.0000 C   0  0
    5.0000    5.8211    0.0000 C   0  0
   16.4667    5.0000    0.0000 N   0  0
   15.7500    7.0529    0.0000 O   0  0
   11.4500    7.0529    0.0000 C   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
 10 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080012

> <Synonyms>
LMSP01080012

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080012

> <Canonical_Smiles>
CCCCCCCCC\C(=C\CC\C=C\[C@@H](O)[C@@H](N)CO)\C

> <MMDid>
27271

> <Molecular_Formula>
C19H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.282429

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.1803    6.2314    0.0000 C   0  0
   17.8913    5.8209    0.0000 O   0  0
   16.4642    5.8209    0.0000 C   0  0  1  0  0  0
   15.7477    6.2314    0.0000 C   0  0  1  0  0  0
   15.0311    5.8209    0.0000 C   0  0
   14.3146    6.2314    0.0000 C   0  0
   13.5981    5.8209    0.0000 C   0  0
   12.8815    6.2314    0.0000 C   0  0
   12.1651    5.8209    0.0000 C   0  0
   11.4486    6.2314    0.0000 C   0  0
   10.7321    5.8209    0.0000 C   0  0
   10.0155    6.2314    0.0000 C   0  0
    9.2991    5.8209    0.0000 C   0  0
    8.5825    6.2314    0.0000 C   0  0
    7.8660    5.8209    0.0000 C   0  0
    7.1496    6.2314    0.0000 C   0  0
    6.4331    5.8209    0.0000 C   0  0
    5.7165    6.2314    0.0000 C   0  0
    5.0000    5.8209    0.0000 C   0  0
   16.4642    5.0000    0.0000 N   0  0
   15.7477    7.0524    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080013

> <Synonyms>
LMSP01080013

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080013

> <Canonical_Smiles>
CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO

> <MMDid>
27272

> <Molecular_Formula>
C18H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.251129

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   17.2181    6.2352    0.0000 C   0  0
   17.9313    5.8235    0.0000 O   0  0
   16.4997    5.8235    0.0000 C   0  0  1  0  0  0
   15.7810    6.2352    0.0000 C   0  0  1  0  0  0
   15.0623    5.8235    0.0000 C   0  0
   14.3435    6.2352    0.0000 C   0  0
   13.6248    5.8235    0.0000 C   0  0
   12.9060    6.2352    0.0000 C   0  0
   12.1874    5.8235    0.0000 C   0  0
   11.4686    6.2352    0.0000 C   0  0
   10.7499    5.8235    0.0000 C   0  0
   10.0311    6.2352    0.0000 C   0  0
    9.3123    5.8235    0.0000 C   0  0
    8.5936    6.2352    0.0000 C   0  0
    7.8749    5.8235    0.0000 C   0  0
    7.1563    6.2352    0.0000 C   0  0
    6.4374    5.8235    0.0000 C   0  0
    5.7187    6.2352    0.0000 C   0  0
    5.0000    5.8235    0.0000 C   0  0
   16.4997    5.0000    0.0000 N   0  0
   15.7810    7.0587    0.0000 O   0  0
   11.4686    7.0085    0.0000 C   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
 10 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080014

> <Synonyms>
LMSP01080014

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080014

> <Canonical_Smiles>
CCCCCCC\C=C\C(=C\CC\C=C\[C@@H](O)[C@@H](N)CO)\C

> <MMDid>
27273

> <Molecular_Formula>
C19H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.266779

$$$$

  SciTegic01210910592D

 52 52  0  0  0  0            999 V2000
   18.0657    7.4753    0.0000 C   0  0
   18.7601    7.0745    0.0000 O   0  0
   17.3663    7.0745    0.0000 C   0  0  1  0  0  0
   16.6665    7.4753    0.0000 C   0  0  1  0  0  0
   15.9667    7.0745    0.0000 C   0  0
   15.2669    7.4753    0.0000 C   0  0
   14.5671    7.0745    0.0000 C   0  0
   13.8673    7.4753    0.0000 C   0  0
   13.1676    7.0745    0.0000 C   0  0
   12.4678    7.4753    0.0000 C   0  0
   11.7680    7.0745    0.0000 C   0  0
   11.0682    7.4753    0.0000 C   0  0
   10.3684    7.0745    0.0000 C   0  0
    9.6686    7.4753    0.0000 C   0  0
    8.9688    7.0745    0.0000 C   0  0
    8.2691    7.4753    0.0000 C   0  0
    7.5693    7.0745    0.0000 C   0  0
    6.8695    7.4753    0.0000 C   0  0
    6.1697    7.0745    0.0000 C   0  0
   17.1647    6.0106    0.0000 N   0  0
   16.6665    8.2772    0.0000 O   0  0
   13.1676    6.2727    0.0000 O   0  0
   12.4678    8.2772    0.0000 C   0  0
   16.5640    5.6638    0.0000 C   0  0
   16.5640    5.0000    0.0000 O   0  0
   15.7931    6.1089    0.0000 C   0  0  1  0  0  0
   15.0221    5.6638    0.0000 C   0  0
   14.2512    6.1089    0.0000 C   0  0
   13.4802    5.6638    0.0000 C   0  0
   12.7093    6.1089    0.0000 C   0  0
   11.9383    5.6638    0.0000 C   0  0
   11.1674    6.1089    0.0000 C   0  0
   10.3964    5.6638    0.0000 C   0  0
    9.6255    6.1089    0.0000 C   0  0
    8.8546    5.6638    0.0000 C   0  0
    8.0836    6.1089    0.0000 C   0  0
    7.3126    5.6638    0.0000 C   0  0
    6.5417    6.1089    0.0000 C   0  0
    5.7707    5.6638    0.0000 C   0  0
    5.0000    6.1088    0.0000 C   0  0
   15.7931    6.6747    0.0000 O   0  0
   22.0287    7.8480    0.0000 C   0  0  2  0  0  0
   21.5148    6.9577    0.0000 C   0  0  2  0  0  0
   20.5201    7.2183    0.0000 O   0  0
   19.5316    6.9356    0.0000 C   0  0  2  0  0  0
   20.0456    7.8260    0.0000 C   0  0
   21.0402    7.5656    0.0000 C   0  0
   19.4631    7.6701    0.0000 O   0  0
   22.0246    7.0943    0.0000 C   0  0
   22.3459    6.9088    0.0000 O   0  0
   21.4892    8.0145    0.0000 O   0  0
   22.4916    7.5807    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
  9 22  1  0
 10 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 26 41  1  1
 45 46  1  0
 46 47  1  0
 47 42  1  0
 42 43  1  1
 45 44  1  1
 43 44  1  1
 46 48  1  0
 43 49  1  0
 49 50  1  0
 47 51  1  0
 42 52  1  0
  2 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080015

> <Synonyms>
LMSP01080015

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080015

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCC(O)C(=C)CCCCCCCCC

> <MMDid>
27274

> <Molecular_Formula>
C41H77NO10

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.554749

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   17.1921    6.2326    0.0000 C   0  0
   17.9038    5.8217    0.0000 O   0  0
   16.4753    5.8217    0.0000 C   0  0  1  0  0  0
   15.7581    6.2326    0.0000 C   0  0  1  0  0  0
   15.0409    5.8217    0.0000 C   0  0
   14.3236    6.2326    0.0000 C   0  0
   13.6064    5.8217    0.0000 C   0  0
   12.8892    6.2326    0.0000 C   0  0
   12.1721    5.8217    0.0000 C   0  0
   11.4548    6.2326    0.0000 C   0  0
   10.7377    5.8217    0.0000 C   0  0
   10.0205    6.2326    0.0000 C   0  0
    9.3032    5.8217    0.0000 C   0  0
    8.5860    6.2326    0.0000 C   0  0
    7.8688    5.8217    0.0000 C   0  0
    7.1517    6.2326    0.0000 C   0  0
    6.4344    5.8217    0.0000 C   0  0
    5.7173    6.2326    0.0000 C   0  0
    5.0000    5.8217    0.0000 C   0  0
   16.4753    5.0000    0.0000 N   0  0
   15.7581    7.0543    0.0000 O   0  0
   14.3236    7.0543    0.0000 C   0  0
   11.4548    7.0543    0.0000 C   0  0
    8.5860    7.0543    0.0000 C   0  0
    7.8688    5.0000    0.0000 O   0  0
    5.7173    7.0543    0.0000 C   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  3 20  1  6
  4 21  1  1
  6 22  1  0
 10 23  1  0
 14 24  1  0
 15 25  1  0
 18 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080016

> <Synonyms>
LMSP01080016

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080016

> <Canonical_Smiles>
CC(CC\C=C(/C)\CCCC(C)C(O)CC=C(C)C)C[C@@H](O)[C@@H](N)CO

> <MMDid>
27275

> <Molecular_Formula>
C22H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.324294

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
   19.4770    7.1373    0.0000 C   0  0  1  0  0  0
   18.8677    7.4881    0.0000 C   0  0  1  0  0  0
   18.2581    7.1373    0.0000 C   0  0
   19.0983    6.0650    0.0000 N   0  0
   20.0865    7.4891    0.0000 C   0  0
   20.6960    7.1373    0.0000 O   0  0
   18.4599    5.7048    0.0000 C   0  0
   18.4599    5.0000    0.0000 O   0  0
   17.8506    6.0568    0.0000 C   0  0  1  0  0  0
   18.8677    8.4979    0.0000 O   0  0
   24.2871    7.7522    0.0000 C   0  0  1  0  0  0
   23.7175    6.7655    0.0000 C   0  0  2  0  0  0
   22.6151    7.0543    0.0000 O   0  0
   21.5196    6.7409    0.0000 C   0  0  2  0  0  0
   22.0892    7.7278    0.0000 C   0  0
   23.1915    7.4393    0.0000 C   0  0
   21.4437    7.5550    0.0000 O   0  0
   24.2825    6.9169    0.0000 C   0  0
   25.0000    6.7247    0.0000 O   0  0
   23.6893    7.9368    0.0000 O   0  0
   17.2362    5.7048    0.0000 C   0  0
   16.6219    6.0568    0.0000 C   0  0
   16.0078    5.7048    0.0000 C   0  0
   14.7267    6.0441    0.0000 C   0  0
   14.1143    5.6889    0.0000 C   0  0
   13.4983    6.0378    0.0000 C   0  0
   12.8858    5.6826    0.0000 C   0  0
   12.2699    6.0315    0.0000 C   0  0  2  0  0  0
   17.6441    7.4880    0.0000 C   0  0
   17.0298    7.1373    0.0000 C   0  0
   16.4156    7.4880    0.0000 C   0  0
   15.8013    7.1373    0.0000 C   0  0
   15.1871    7.4880    0.0000 C   0  0
   14.5730    7.1373    0.0000 C   0  0
   13.9587    7.4880    0.0000 C   0  0  2  0  0  0
   11.6149    6.0281    0.0000 C   0  0  2  0  0  0
   10.9554    5.6428    0.0000 C   0  0
   10.2919    6.0214    0.0000 C   0  0
    9.6324    5.6361    0.0000 C   0  0
    8.9690    6.0146    0.0000 C   0  0
    8.3095    5.6293    0.0000 C   0  0
    7.6460    6.0078    0.0000 C   0  0
    6.9865    5.6225    0.0000 C   0  0
    6.3230    6.0010    0.0000 C   0  0
    5.6635    5.6157    0.0000 C   0  0
    5.0000    5.9942    0.0000 C   0  0
   11.9127    6.5501    0.0000 C   0  0
   17.8506    6.5904    0.0000 O   0  0
   15.2971    5.7048    0.0000 C   0  0
   13.1777    7.4880    0.0000 C   0  0  2  0  0  0
   12.5620    7.1325    0.0000 C   0  0
   11.9462    7.4880    0.0000 C   0  0
   11.3305    7.1325    0.0000 C   0  0
   10.7148    7.4880    0.0000 C   0  0
   10.0991    7.1325    0.0000 C   0  0
    9.4834    7.4880    0.0000 C   0  0
    8.8677    7.1325    0.0000 C   0  0
    8.2520    7.4880    0.0000 C   0  0
    7.6363    7.1325    0.0000 C   0  0
    7.0206    7.4880    0.0000 C   0  0
   13.5336    8.1044    0.0000 C   0  0
   20.9251    8.1000    0.0000 C   0  0
   21.2375    8.5862    0.0000 C   0  0
   21.2375    9.3314    0.0000 C   0  0
   21.6351    9.7290    0.0000 C   0  0
   20.8071    9.7619    0.0000 C   0  0
   24.2871    8.3248    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  6
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  6
 28 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 36 47  1  0
 47 28  1  0
  9 48  1  1
 23 49  2  0
 49 24  1  0
 35 50  1  0
 50 51  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 50 61  1  0
 35 61  1  0
 17 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 11 67  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080017

> <Synonyms>
LMSP01080017

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080017

> <Canonical_Smiles>
CCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCC[C@@H](O)[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2OCC=C(C)C)NC(=O)[C@H](O)CC\C=C/CCCC[C@H]3C[C@H]3CCCCCCCCCC

> <MMDid>
27276

> <Molecular_Formula>
C57H105NO9

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.778934

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    6.4450    6.7207    0.0000 C   0  0
    7.1675    6.3035    0.0000 C   0  0
    7.8901    6.7207    0.0000 O   0  0
    8.6126    6.3035    0.0000 C   0  0
    9.3351    6.7207    0.0000 C   0  0
   10.0576    6.3035    0.0000 C   0  0
   10.7801    6.7207    0.0000 C   0  0
   11.5026    6.3035    0.0000 C   0  0
   12.2251    6.7207    0.0000 C   0  0
   12.9476    6.3035    0.0000 C   0  0
   13.6702    6.7207    0.0000 C   0  0
   14.3927    6.3035    0.0000 C   0  0
   15.1152    6.7207    0.0000 C   0  0
   15.8377    6.3035    0.0000 C   0  0
   16.4880    6.6433    0.0000 C   0  0
   17.2917    6.1793    0.0000 C   0  0  2  0  0  0
   18.0953    6.6433    0.0000 C   0  0
   18.8990    6.1793    0.0000 O   0  0
   17.2917    5.4248    0.0000 N   0  0
   16.4880    7.3396    0.0000 O   0  0
    5.7225    6.3035    0.0000 C   0  0
    5.0000    6.7207    0.0000 C   0  0
    7.3836    5.4866    0.0000 C   0  0
    8.3917    5.4866    0.0000 C   0  0
    8.8276    5.0508    0.0000 C   0  0
    6.8969    5.0000    0.0000 C   0  0
   16.6091    5.0307    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  6
 15 20  2  0
  1 21  1  0
 21 22  1  0
  2 23  2  0
  4 24  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 19 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080018

> <Synonyms>
LMSP01080018

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080018

> <Canonical_Smiles>
CCCc1oc(CCCCCCCCCCC(=O)[C@H](CO)NC)c(C)c1C

> <MMDid>
27277

> <Molecular_Formula>
C23H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.308644

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    5.7467    6.7707    0.0000 C   0  0
    6.4600    7.1824    0.0000 C   0  0
    7.1732    6.7707    0.0000 C   0  0
    7.8864    7.1824    0.0000 C   0  0
    8.5996    6.7707    0.0000 C   0  0
    9.3128    7.1824    0.0000 C   0  0
   10.0261    6.7707    0.0000 C   0  0
   10.7393    7.1824    0.0000 C   0  0
   11.4525    6.7707    0.0000 C   0  0
   12.1657    7.1824    0.0000 C   0  0
   12.8789    6.7707    0.0000 C   0  0
   13.5922    7.1824    0.0000 C   0  0
   14.3054    6.7707    0.0000 C   0  0
   15.0186    7.1824    0.0000 C   0  0
   15.7318    6.7707    0.0000 C   0  0
   16.4450    7.1824    0.0000 C   0  0
   17.1583    6.7707    0.0000 C   0  0
   17.8715    7.1824    0.0000 C   0  0
   18.5847    6.7707    0.0000 C   0  0
   19.2979    7.1824    0.0000 C   0  0
   20.0111    6.7707    0.0000 O   0  0
   18.5847    6.0647    0.0000 N   0  0
   17.8715    7.9041    0.0000 O   0  0
   17.9268    5.6848    0.0000 C   0  0
   17.2080    6.0998    0.0000 C   0  0
   16.4905    5.6856    0.0000 C   0  0
   17.9268    5.0000    0.0000 O   0  0
    5.0000    7.2018    0.0000 C   0  0
   15.7523    6.1118    0.0000 C   0  0
   15.0142    5.6856    0.0000 C   0  0
   14.2759    6.1118    0.0000 C   0  0
   13.5378    5.6856    0.0000 C   0  0
   12.7996    6.1118    0.0000 C   0  0
   12.0614    5.6856    0.0000 C   0  0
   11.3232    6.1118    0.0000 C   0  0
   10.5850    5.6856    0.0000 C   0  0
    9.8468    6.1118    0.0000 C   0  0
    9.1086    5.6856    0.0000 C   0  0
    8.3704    6.1118    0.0000 C   0  0
    7.6322    5.6856    0.0000 C   0  0
    6.8940    6.1118    0.0000 C   0  0
    6.1558    5.6856    0.0000 C   0  0
    5.4177    6.1118    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 18 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  1 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080019

> <Synonyms>
LMSP01080019

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080019

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)\N=C(\CO)/C(O)\C=C\CCCCCCCCCCCCCCCC

> <MMDid>
27278

> <Molecular_Formula>
C39H75NO3

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.574694

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   18.1804    6.1922    0.0000 C   0  0
   18.8688    5.7948    0.0000 O   0  0
   17.4871    5.7948    0.0000 C   0  0  1  0  0  0
   16.7933    6.1922    0.0000 C   0  0  1  0  0  0
   16.0996    5.7948    0.0000 C   0  0  1  0  0  0
   15.4059    6.1922    0.0000 C   0  0
   14.7121    5.7948    0.0000 C   0  0
   14.0184    6.1922    0.0000 C   0  0
   13.3247    5.7948    0.0000 C   0  0
   12.6310    6.1922    0.0000 C   0  0
   11.9373    5.7948    0.0000 C   0  0
   11.2436    6.1922    0.0000 C   0  0
   10.5498    5.7948    0.0000 C   0  0
    9.8561    6.1922    0.0000 C   0  0
    9.1623    5.7948    0.0000 C   0  0
    8.4687    6.1922    0.0000 C   0  0
    7.7750    5.7948    0.0000 C   0  0
    7.0812    6.1922    0.0000 C   0  0
    6.3875    5.7948    0.0000 C   0  0
    5.6937    6.1922    0.0000 C   0  0
    5.0000    5.7948    0.0000 C   0  0
   17.4871    5.0000    0.0000 N   0  0
   16.7933    6.9871    0.0000 O   0  0
   16.0996    5.0000    0.0000 O   0  0
    9.1623    5.0000    0.0000 O   0  0
   17.4871    7.0740    0.0000 C   0  0
   18.2802    7.5319    0.0000 O   0  0
   16.6940    7.5319    0.0000 O   0  0
 26 27  2  0
 26 28  1  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
  4 23  1  1
  5 24  1  6
 15 25  2  0
  3 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080020

> <Synonyms>
LMSP01080020

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080020

> <Canonical_Smiles>
CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@@H](O)[C@@](N)(CO)C(=O)O

> <MMDid>
27279

> <Molecular_Formula>
C21H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.277739

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   15.8760    5.7478    0.0000 C   0  0
   16.5526    5.3632    0.0000 O   0  0
   15.8683    6.5303    0.0000 C   0  0  1  0  0  0
   15.1890    6.9194    0.0000 C   0  0  1  0  0  0
   14.5097    6.5303    0.0000 C   0  0
   13.8304    6.9194    0.0000 C   0  0
   13.1511    6.5303    0.0000 C   0  0
   12.4718    6.9194    0.0000 C   0  0
   11.7927    6.5303    0.0000 C   0  0
   11.1134    6.9194    0.0000 C   0  0
   10.4341    6.5303    0.0000 C   0  0
    9.7548    6.9194    0.0000 C   0  0
    9.0756    6.5303    0.0000 C   0  0
    8.3963    6.9194    0.0000 C   0  0
    7.7170    6.5303    0.0000 C   0  0
    7.0378    6.9194    0.0000 C   0  0
    6.3586    6.5303    0.0000 C   0  0
    5.6793    6.9194    0.0000 C   0  0
    5.0000    6.5303    0.0000 C   0  0
   16.5395    6.9240    0.0000 N   0  0
    9.0756    5.7820    0.0000 O   0  0
   14.7878    5.8967    0.0000 C   0  0
   14.7938    5.0000    0.0000 O   0  0
   14.0082    6.3398    0.0000 O   0  0
   15.1890    7.7023    0.0000 O   0  0
   14.4124    8.1506    0.0000 S   0  0
   14.8607    8.9272    0.0000 O   0  0
   13.6358    8.5990    0.0000 O   0  0
   13.9640    7.3740    0.0000 O   0  0
   13.0673    7.3740    0.0000 Na  0  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
  4 25  1  1
  3 22  1  6
 13 21  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080021

> <Synonyms>
LMSP01080021

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080021

> <Canonical_Smiles>
CCCCCCC(=O)CCCCCCCC[C@@H](OS(=O)(=O)O[Na])[C@@](N)(CO)C(=O)O

> <MMDid>
27280

> <Molecular_Formula>
C19H36NNaO8S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.205935

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   19.5172    9.3032    0.0000 C   0  0
   18.7715    8.8758    0.0000 C   0  0  1  0  0  0
   18.0253    9.3032    0.0000 C   0  0  2  0  0  0
   17.2792    8.8758    0.0000 C   0  0
   16.5330    9.3032    0.0000 C   0  0  1  0  0  0
   15.7868    8.8758    0.0000 C   0  0
   15.0407    9.3032    0.0000 C   0  0
   14.2946    8.8758    0.0000 C   0  0
   13.5484    9.3032    0.0000 C   0  0
   12.8023    8.8758    0.0000 C   0  0  2  0  0  0
   12.0561    9.3032    0.0000 C   0  0
   11.3100    8.8758    0.0000 C   0  0  1  0  0  0
   10.5638    9.3032    0.0000 C   0  0
    9.8176    8.8758    0.0000 C   0  0  1  0  0  0
    9.0716    9.3032    0.0000 C   0  0  1  0  0  0
    8.3254    8.8758    0.0000 C   0  0  1  0  0  0
    7.5793    9.3032    0.0000 C   0  0
    6.8331    8.8758    0.0000 C   0  0
    6.0869    9.3032    0.0000 C   0  0
    5.3407    8.8758    0.0000 C   0  0
   18.7715    8.0209    0.0000 N   0  0
   18.0253   10.1582    0.0000 O   0  0
   16.5330   10.1582    0.0000 O   0  0
   12.8023    8.0209    0.0000 O   0  0
   11.3100    8.0209    0.0000 C   0  0
    9.8176    8.0209    0.0000 O   0  0
    9.0716   10.1582    0.0000 O   0  0
    8.3254    7.9682    0.0000 C   0  0
    8.3930   10.5500    0.0000 C   0  0
    7.7144   10.1582    0.0000 C   0  0
    7.0358   10.5500    0.0000 C   0  0  1  0  0  0
    6.3572   10.1582    0.0000 C   0  0
    5.6786   10.5500    0.0000 C   0  0
    5.0000   10.1582    0.0000 O   0  0
    8.3930   11.2815    0.0000 O   0  0
    7.0358   11.3888    0.0000 C   0  0
    5.6786   11.3242    0.0000 O   0  0
    7.6778   11.7594    0.0000 O   0  0
    6.3201   11.8020    0.0000 O   0  0
    9.7290    7.2748    0.0000 C   0  0
    8.9526    7.1687    0.0000 C   0  0
    8.6563    6.4433    0.0000 C   0  0  1  0  0  0
    7.8799    6.3373    0.0000 C   0  0
    7.5836    5.6119    0.0000 C   0  0
    6.8072    5.5058    0.0000 O   0  0
   10.1771    6.6966    0.0000 O   0  0
    9.1702    5.7803    0.0000 C   0  0
    8.0579    5.0000    0.0000 O   0  0
    9.9046    5.8807    0.0000 O   0  0
    8.8577    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  6
  3 22  1  6
  5 23  1  1
 10 24  1  1
 12 25  1  6
 14 26  1  6
 15 27  1  1
 16 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29 35  2  0
 31 36  1  1
 33 37  2  0
 36 38  2  0
 36 39  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 40 46  2  0
 42 47  1  6
 44 48  2  0
 47 49  2  0
 47 50  1  0
 26 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080022

> <Synonyms>
LMSP01080022

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080022

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27281

> <Molecular_Formula>
C34H59NO15

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.388474

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.5282    9.3065    0.0000 C   0  0
   18.7819    8.8787    0.0000 C   0  0  1  0  0  0
   18.0352    9.3065    0.0000 C   0  0  2  0  0  0
   17.2884    8.8787    0.0000 C   0  0
   16.5417    9.3065    0.0000 C   0  0  1  0  0  0
   15.7950    8.8787    0.0000 C   0  0
   15.0483    9.3065    0.0000 C   0  0
   14.3016    8.8787    0.0000 C   0  0
   13.5549    9.3065    0.0000 C   0  0
   12.8082    8.8787    0.0000 C   0  0
   12.0614    9.3065    0.0000 C   0  0
   11.3147    8.8787    0.0000 C   0  0  1  0  0  0
   10.5680    9.3065    0.0000 C   0  0
    9.8213    8.8787    0.0000 C   0  0  1  0  0  0
    9.0746    9.3065    0.0000 C   0  0  1  0  0  0
    8.3279    8.8787    0.0000 C   0  0  1  0  0  0
    7.5812    9.3065    0.0000 C   0  0
    6.8344    8.8787    0.0000 C   0  0
    6.0877    9.3065    0.0000 C   0  0
    5.3410    8.8787    0.0000 C   0  0
   18.7819    8.0232    0.0000 N   0  0
   18.0352   10.1621    0.0000 O   0  0
   16.5417   10.1621    0.0000 O   0  0
   11.3147    8.0232    0.0000 C   0  0
    9.8213    8.0232    0.0000 O   0  0
    9.0746   10.1621    0.0000 O   0  0
    8.3279    7.9705    0.0000 C   0  0
    8.3955   10.5541    0.0000 C   0  0
    7.7164   10.1621    0.0000 C   0  0
    7.0373   10.5541    0.0000 C   0  0  1  0  0  0
    6.3582   10.1621    0.0000 C   0  0
    5.6791   10.5541    0.0000 C   0  0
    5.0000   10.1621    0.0000 O   0  0
    8.3955   11.2862    0.0000 O   0  0
    7.0373   11.3936    0.0000 C   0  0
    5.6791   11.3289    0.0000 O   0  0
    7.6798   11.7645    0.0000 O   0  0
    6.3210   11.8071    0.0000 O   0  0
    9.7325    7.2765    0.0000 C   0  0
    8.9556    7.1704    0.0000 C   0  0
    8.6590    6.4444    0.0000 C   0  0  1  0  0  0
    7.8821    6.3383    0.0000 C   0  0
    7.5856    5.6123    0.0000 C   0  0
    6.8086    5.5062    0.0000 O   0  0
   10.1810    6.6979    0.0000 O   0  0
    9.1733    5.7809    0.0000 C   0  0
    8.0602    5.0000    0.0000 O   0  0
    9.9084    5.8814    0.0000 O   0  0
    8.8605    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  6
  3 22  1  6
  5 23  1  1
 12 24  1  6
 14 25  1  6
 15 26  1  1
 16 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  2  0
 30 35  1  1
 32 36  2  0
 35 37  2  0
 35 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 45  2  0
 41 46  1  6
 43 47  2  0
 46 48  2  0
 46 49  1  0
 25 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080023

> <Synonyms>
LMSP01080023

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080023

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27282

> <Molecular_Formula>
C34H59NO14

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.393559

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   19.5215    9.3045    0.0000 C   0  0
   18.7755    8.8769    0.0000 C   0  0  1  0  0  0
   18.0291    9.3045    0.0000 C   0  0  2  0  0  0
   17.2828    8.8769    0.0000 C   0  0
   16.5364    9.3045    0.0000 C   0  0
   15.7900    8.8769    0.0000 C   0  0
   15.0436    9.3045    0.0000 C   0  0
   14.2974    8.8769    0.0000 C   0  0
   13.5509    9.3045    0.0000 C   0  0
   12.8046    8.8769    0.0000 C   0  0  2  0  0  0
   12.0582    9.3045    0.0000 C   0  0
   11.3118    8.8769    0.0000 C   0  0  1  0  0  0
   10.5654    9.3045    0.0000 C   0  0
    9.8191    8.8769    0.0000 C   0  0  1  0  0  0
    9.0727    9.3045    0.0000 C   0  0  1  0  0  0
    8.3264    8.8769    0.0000 C   0  0  1  0  0  0
    7.5800    9.3045    0.0000 C   0  0
    6.8336    8.8769    0.0000 C   0  0
    6.0872    9.3045    0.0000 C   0  0
    5.3408    8.8769    0.0000 C   0  0
   18.7755    8.0218    0.0000 N   0  0
   18.0291   10.1597    0.0000 O   0  0
   11.3118    8.0218    0.0000 C   0  0
    9.8191    8.0218    0.0000 O   0  0
    9.0727   10.1597    0.0000 O   0  0
    8.3264    7.9691    0.0000 C   0  0
    8.3940   10.5516    0.0000 C   0  0
    7.7152   10.1597    0.0000 C   0  0
    7.0364   10.5516    0.0000 C   0  0  1  0  0  0
    6.3576   10.1597    0.0000 C   0  0
    5.6788   10.5516    0.0000 C   0  0
    5.0000   10.1597    0.0000 O   0  0
    8.3940   11.2833    0.0000 O   0  0
    7.0364   11.3907    0.0000 C   0  0
    5.6788   11.3260    0.0000 O   0  0
    7.6786   11.7615    0.0000 O   0  0
    6.3205   11.8041    0.0000 O   0  0
    9.7304    7.2755    0.0000 C   0  0
    8.9538    7.1693    0.0000 C   0  0
    8.6573    6.4438    0.0000 C   0  0  1  0  0  0
    7.8808    6.3377    0.0000 C   0  0
    7.5844    5.6121    0.0000 C   0  0
    6.8078    5.5060    0.0000 O   0  0
   10.1787    6.6971    0.0000 O   0  0
    9.1714    5.7806    0.0000 C   0  0
    8.0588    5.0000    0.0000 O   0  0
    9.9061    5.8810    0.0000 O   0  0
    8.8587    5.0153    0.0000 O   0  0
   12.8046    8.0033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  6
  3 22  1  6
 12 23  1  6
 14 24  1  6
 15 25  1  1
 16 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  2  0
 29 34  1  1
 31 35  2  0
 34 36  2  0
 34 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 44  2  0
 40 45  1  6
 42 46  2  0
 45 47  2  0
 45 48  1  0
 24 38  1  0
 10 49  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080024

> <Synonyms>
LMSP01080024

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080024

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27283

> <Molecular_Formula>
C34H59NO14

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.393559

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   19.5397    9.3099    0.0000 C   0  0
   18.7928    8.8818    0.0000 C   0  0  1  0  0  0
   18.0455    9.3099    0.0000 C   0  0  2  0  0  0
   17.2982    8.8818    0.0000 C   0  0
   16.5509    9.3099    0.0000 C   0  0
   15.8035    8.8818    0.0000 C   0  0
   15.0562    9.3099    0.0000 C   0  0
   14.3090    8.8818    0.0000 C   0  0
   13.5616    9.3099    0.0000 C   0  0
   12.8144    8.8818    0.0000 C   0  0
   12.0670    9.3099    0.0000 C   0  0
   11.3197    8.8818    0.0000 C   0  0  1  0  0  0
   10.5724    9.3099    0.0000 C   0  0
    9.8251    8.8818    0.0000 C   0  0  1  0  0  0
    9.0778    9.3099    0.0000 C   0  0  1  0  0  0
    8.3305    8.8818    0.0000 C   0  0  1  0  0  0
    7.5832    9.3099    0.0000 C   0  0
    6.8359    8.8818    0.0000 C   0  0
    6.0886    9.3099    0.0000 C   0  0
    5.3413    8.8818    0.0000 C   0  0
   18.7928    8.0256    0.0000 N   0  0
   18.0455   10.1662    0.0000 O   0  0
   11.3197    8.0256    0.0000 C   0  0
    9.8251    8.0256    0.0000 O   0  0
    9.0778   10.1662    0.0000 O   0  0
    8.3305    7.9728    0.0000 C   0  0
    8.3982   10.5586    0.0000 C   0  0
    7.7186   10.1662    0.0000 C   0  0
    7.0389   10.5586    0.0000 C   0  0  1  0  0  0
    6.3593   10.1662    0.0000 C   0  0
    5.6797   10.5586    0.0000 C   0  0
    5.0000   10.1662    0.0000 O   0  0
    8.3982   11.2912    0.0000 O   0  0
    7.0389   11.3987    0.0000 C   0  0
    5.6797   11.3339    0.0000 O   0  0
    7.6819   11.7699    0.0000 O   0  0
    6.3221   11.8126    0.0000 O   0  0
    9.7363    7.2783    0.0000 C   0  0
    8.9587    7.1721    0.0000 C   0  0
    8.6619    6.4456    0.0000 C   0  0  1  0  0  0
    7.8844    6.3394    0.0000 C   0  0
    7.5876    5.6128    0.0000 C   0  0
    6.8100    5.5066    0.0000 O   0  0
   10.1851    6.6993    0.0000 O   0  0
    9.1766    5.7816    0.0000 C   0  0
    8.0626    5.0000    0.0000 O   0  0
    9.9122    5.8821    0.0000 O   0  0
    8.8636    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  6
  3 22  1  6
 12 23  1  6
 14 24  1  6
 15 25  1  1
 16 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  2  0
 29 34  1  1
 31 35  2  0
 34 36  2  0
 34 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 44  2  0
 40 45  1  6
 42 46  2  0
 45 47  2  0
 45 48  1  0
 24 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080025

> <Synonyms>
LMSP01080025

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080025

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCCCC[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27284

> <Molecular_Formula>
C34H59NO13

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
689.398644

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
   19.6249    9.3351    0.0000 C   0  0
   18.8736    8.9045    0.0000 C   0  0  1  0  0  0
   18.1219    9.3351    0.0000 C   0  0  2  0  0  0
   17.3702    8.9045    0.0000 C   0  0
   16.6185    9.3351    0.0000 C   0  0  1  0  0  0
   15.8668    8.9045    0.0000 C   0  0
   15.1151    9.3351    0.0000 C   0  0
   14.3635    8.9045    0.0000 C   0  0
   13.6118    9.3351    0.0000 C   0  0
   12.8602    8.9045    0.0000 C   0  0  2  0  0  0
   12.1084    9.3351    0.0000 C   0  0
   11.3567    8.9045    0.0000 C   0  0  1  0  0  0
   10.6051    9.3351    0.0000 C   0  0
    9.8533    8.9045    0.0000 C   0  0  1  0  0  0
    9.1017    9.3351    0.0000 C   0  0  1  0  0  0
    8.3501    8.9045    0.0000 C   0  0  1  0  0  0
    7.5983    9.3351    0.0000 C   0  0
    6.8466    8.9045    0.0000 C   0  0
    6.0950    9.3351    0.0000 C   0  0
    5.3433    8.9045    0.0000 C   0  0
   18.8736    8.0433    0.0000 N   0  0
   18.1219   10.1965    0.0000 O   0  0
   16.6185   10.1965    0.0000 O   0  0
   12.8602    8.0433    0.0000 O   0  0
   11.3567    8.0433    0.0000 C   0  0
    9.8533    8.0433    0.0000 O   0  0
    9.1017   10.1965    0.0000 O   0  0
    8.3501    7.9902    0.0000 C   0  0
    8.4181   10.5912    0.0000 C   0  0
    7.7345   10.1965    0.0000 C   0  0
    7.0508   10.5912    0.0000 C   0  0  1  0  0  0
    6.3672   10.1965    0.0000 C   0  0
    5.6836   10.5912    0.0000 C   0  0
    5.0000   10.1965    0.0000 O   0  0
    8.4181   11.3281    0.0000 O   0  0
    7.0508   11.4362    0.0000 C   0  0
    5.6836   11.3711    0.0000 O   0  0
    7.6976   11.8096    0.0000 O   0  0
    6.3298   11.8525    0.0000 O   0  0
    9.7640    7.2917    0.0000 C   0  0
    8.9819    7.1848    0.0000 C   0  0
    8.6834    6.4541    0.0000 C   0  0  1  0  0  0
    7.9013    6.3472    0.0000 C   0  0
    7.6028    5.6164    0.0000 C   0  0
    6.8206    5.5096    0.0000 O   0  0
   10.2155    6.7092    0.0000 O   0  0
    9.2011    5.7862    0.0000 C   0  0
    8.0805    5.0000    0.0000 O   0  0
    9.9410    5.8872    0.0000 O   0  0
    8.8862    5.0154    0.0000 O   0  0
   18.2225    7.6674    0.0000 C   0  0
   17.5714    8.0433    0.0000 C   0  0
   18.2225    6.9960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  6
  3 22  1  6
  5 23  1  1
 10 24  1  1
 12 25  1  6
 14 26  1  6
 15 27  1  1
 16 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29 35  2  0
 31 36  1  1
 33 37  2  0
 36 38  2  0
 36 39  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 40 46  2  0
 42 47  1  6
 44 48  2  0
 47 49  2  0
 47 50  1  0
 26 40  1  0
 21 51  1  0
 51 52  1  0
 51 53  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080026

> <Synonyms>
LMSP01080026

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080026

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(=O)C)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27285

> <Molecular_Formula>
C36H61NO16

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.399039

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
   18.7835    8.8792    0.0000 C   0  0
   18.0367    9.3070    0.0000 C   0  0  2  0  0  0
   17.2899    8.8792    0.0000 C   0  0
   16.5431    9.3070    0.0000 C   0  0  1  0  0  0
   15.7963    8.8792    0.0000 C   0  0
   15.0494    9.3070    0.0000 C   0  0
   14.3027    8.8792    0.0000 C   0  0
   13.5559    9.3070    0.0000 C   0  0
   12.8091    8.8792    0.0000 C   0  0  2  0  0  0
   12.0623    9.3070    0.0000 C   0  0
   11.3155    8.8792    0.0000 C   0  0  1  0  0  0
   10.5687    9.3070    0.0000 C   0  0
    9.8218    8.8792    0.0000 C   0  0  1  0  0  0
    9.0751    9.3070    0.0000 C   0  0  1  0  0  0
    8.3284    8.8792    0.0000 C   0  0  1  0  0  0
    7.5815    9.3070    0.0000 C   0  0
    6.8347    8.8792    0.0000 C   0  0
    6.0879    9.3070    0.0000 C   0  0
    5.3410    8.8792    0.0000 C   0  0
   18.7835    8.0235    0.0000 N   0  0
   18.0367   10.1627    0.0000 O   0  0
   16.5431   10.1627    0.0000 O   0  0
   12.8091    8.0235    0.0000 O   0  0
   11.3155    8.0235    0.0000 C   0  0
    9.8218    8.0235    0.0000 O   0  0
    9.0751   10.1627    0.0000 O   0  0
    8.3284    7.9708    0.0000 C   0  0
    8.3959   10.5548    0.0000 C   0  0
    7.7168   10.1627    0.0000 C   0  0
    7.0376   10.5548    0.0000 C   0  0  1  0  0  0
    6.3584   10.1627    0.0000 C   0  0
    5.6792   10.5548    0.0000 C   0  0
    5.0000   10.1627    0.0000 O   0  0
    8.3959   11.2870    0.0000 O   0  0
    7.0376   11.3944    0.0000 C   0  0
    5.6792   11.3297    0.0000 O   0  0
    7.6801   11.7654    0.0000 O   0  0
    6.3212   11.8080    0.0000 O   0  0
    9.7331    7.2768    0.0000 C   0  0
    8.9561    7.1706    0.0000 C   0  0
    8.6595    6.4446    0.0000 C   0  0  1  0  0  0
    7.8825    6.3385    0.0000 C   0  0
    7.5858    5.6124    0.0000 C   0  0
    6.8088    5.5063    0.0000 O   0  0
   10.1816    6.6981    0.0000 O   0  0
    9.1738    5.7810    0.0000 C   0  0
    8.0605    5.0000    0.0000 O   0  0
    9.9089    5.8815    0.0000 O   0  0
    8.8610    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  6
  4 22  1  1
  9 23  1  1
 11 24  1  6
 13 25  1  6
 14 26  1  1
 15 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  2  0
 30 35  1  1
 32 36  2  0
 35 37  2  0
 35 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 45  2  0
 41 46  1  6
 43 47  2  0
 46 48  2  0
 46 49  1  0
 25 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080027

> <Synonyms>
LMSP01080027

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080027

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27286

> <Molecular_Formula>
C33H57NO15

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.372824

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.7944    8.8822    0.0000 C   0  0
   18.0470    9.3104    0.0000 C   0  0  2  0  0  0
   17.2996    8.8822    0.0000 C   0  0
   16.5522    9.3104    0.0000 C   0  0  1  0  0  0
   15.8048    8.8822    0.0000 C   0  0
   15.0574    9.3104    0.0000 C   0  0
   14.3101    8.8822    0.0000 C   0  0
   13.5627    9.3104    0.0000 C   0  0
   12.8153    8.8822    0.0000 C   0  0
   12.0679    9.3104    0.0000 C   0  0
   11.3204    8.8822    0.0000 C   0  0  1  0  0  0
   10.5731    9.3104    0.0000 C   0  0
    9.8257    8.8822    0.0000 C   0  0  1  0  0  0
    9.0783    9.3104    0.0000 C   0  0  1  0  0  0
    8.3309    8.8822    0.0000 C   0  0  1  0  0  0
    7.5835    9.3104    0.0000 C   0  0
    6.8362    8.8822    0.0000 C   0  0
    6.0887    9.3104    0.0000 C   0  0
    5.3413    8.8822    0.0000 C   0  0
   18.7944    8.0259    0.0000 N   0  0
   18.0470   10.1668    0.0000 O   0  0
   16.5522   10.1668    0.0000 O   0  0
   11.3204    8.0259    0.0000 C   0  0
    9.8257    8.0259    0.0000 O   0  0
    9.0783   10.1668    0.0000 O   0  0
    8.3309    7.9732    0.0000 C   0  0
    8.3986   10.5592    0.0000 C   0  0
    7.7189   10.1668    0.0000 C   0  0
    7.0392   10.5592    0.0000 C   0  0  1  0  0  0
    6.3594   10.1668    0.0000 C   0  0
    5.6798   10.5592    0.0000 C   0  0
    5.0000   10.1668    0.0000 O   0  0
    8.3986   11.2919    0.0000 O   0  0
    7.0392   11.3995    0.0000 C   0  0
    5.6798   11.3347    0.0000 O   0  0
    7.6822   11.7707    0.0000 O   0  0
    6.3223   11.8133    0.0000 O   0  0
    9.7369    7.2785    0.0000 C   0  0
    8.9592    7.1723    0.0000 C   0  0
    8.6624    6.4457    0.0000 C   0  0  1  0  0  0
    7.8847    6.3395    0.0000 C   0  0
    7.5879    5.6129    0.0000 C   0  0
    6.8103    5.5066    0.0000 O   0  0
   10.1858    6.6995    0.0000 O   0  0
    9.1771    5.7817    0.0000 C   0  0
    8.0630    5.0000    0.0000 O   0  0
    9.9128    5.8822    0.0000 O   0  0
    8.8640    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  6
  4 22  1  1
 11 23  1  6
 13 24  1  6
 14 25  1  1
 15 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  2  0
 29 34  1  1
 31 35  2  0
 34 36  2  0
 34 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 44  2  0
 40 45  1  6
 42 46  2  0
 45 47  2  0
 45 48  1  0
 24 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080028

> <Synonyms>
LMSP01080028

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080028

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27287

> <Molecular_Formula>
C33H57NO14

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.377909

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   18.7943    8.8822    0.0000 C   0  0
   18.0469    9.3104    0.0000 C   0  0  2  0  0  0
   17.2996    8.8822    0.0000 C   0  0
   16.5522    9.3104    0.0000 C   0  0
   15.8047    8.8822    0.0000 C   0  0
   15.0573    9.3104    0.0000 C   0  0
   14.3101    8.8822    0.0000 C   0  0
   13.5626    9.3104    0.0000 C   0  0
   12.8152    8.8822    0.0000 C   0  0  2  0  0  0
   12.0679    9.3104    0.0000 C   0  0
   11.3204    8.8822    0.0000 C   0  0  1  0  0  0
   10.5730    9.3104    0.0000 C   0  0
    9.8256    8.8822    0.0000 C   0  0  1  0  0  0
    9.0783    9.3104    0.0000 C   0  0  1  0  0  0
    8.3309    8.8822    0.0000 C   0  0  1  0  0  0
    7.5835    9.3104    0.0000 C   0  0
    6.8361    8.8822    0.0000 C   0  0
    6.0887    9.3104    0.0000 C   0  0
    5.3413    8.8822    0.0000 C   0  0
   18.7943    8.0260    0.0000 N   0  0
   18.0469   10.1668    0.0000 O   0  0
   12.8152    8.0260    0.0000 O   0  0
   11.3204    8.0260    0.0000 C   0  0
    9.8256    8.0260    0.0000 O   0  0
    9.0783   10.1668    0.0000 O   0  0
    8.3309    7.9732    0.0000 C   0  0
    8.3986   10.5592    0.0000 C   0  0
    7.7189   10.1668    0.0000 C   0  0
    7.0392   10.5592    0.0000 C   0  0  1  0  0  0
    6.3594   10.1668    0.0000 C   0  0
    5.6797   10.5592    0.0000 C   0  0
    5.0000   10.1668    0.0000 O   0  0
    8.3986   11.2920    0.0000 O   0  0
    7.0392   11.3994    0.0000 C   0  0
    5.6797   11.3347    0.0000 O   0  0
    7.6822   11.7707    0.0000 O   0  0
    6.3223   11.8134    0.0000 O   0  0
    9.7368    7.2786    0.0000 C   0  0
    8.9592    7.1724    0.0000 C   0  0
    8.6623    6.4457    0.0000 C   0  0  1  0  0  0
    7.8847    6.3395    0.0000 C   0  0
    7.5879    5.6130    0.0000 C   0  0
    6.8102    5.5067    0.0000 O   0  0
   10.1857    6.6994    0.0000 O   0  0
    9.1771    5.7817    0.0000 C   0  0
    8.0630    5.0000    0.0000 O   0  0
    9.9128    5.8822    0.0000 O   0  0
    8.8640    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  6
  9 22  1  1
 11 23  1  6
 13 24  1  6
 14 25  1  1
 15 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  2  0
 29 34  1  1
 31 35  2  0
 34 36  2  0
 34 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 44  2  0
 40 45  1  6
 42 46  2  0
 45 47  2  0
 45 48  1  0
 24 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080029

> <Synonyms>
LMSP01080029

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080029

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27288

> <Molecular_Formula>
C33H57NO14

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.377909

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   18.8058    8.8855    0.0000 C   0  0
   18.0578    9.3139    0.0000 C   0  0  2  0  0  0
   17.3098    8.8855    0.0000 C   0  0
   16.5618    9.3139    0.0000 C   0  0
   15.8137    8.8855    0.0000 C   0  0
   15.0657    9.3139    0.0000 C   0  0
   14.3178    8.8855    0.0000 C   0  0
   13.5698    9.3139    0.0000 C   0  0
   12.8217    8.8855    0.0000 C   0  0
   12.0737    9.3139    0.0000 C   0  0
   11.3257    8.8855    0.0000 C   0  0  1  0  0  0
   10.5777    9.3139    0.0000 C   0  0
    9.8297    8.8855    0.0000 C   0  0  1  0  0  0
    9.0817    9.3139    0.0000 C   0  0  1  0  0  0
    8.3337    8.8855    0.0000 C   0  0  1  0  0  0
    7.5857    9.3139    0.0000 C   0  0
    6.8377    8.8855    0.0000 C   0  0
    6.0896    9.3139    0.0000 C   0  0
    5.3416    8.8855    0.0000 C   0  0
   18.8058    8.0284    0.0000 N   0  0
   18.0578   10.1710    0.0000 O   0  0
   11.3257    8.0284    0.0000 C   0  0
    9.8297    8.0284    0.0000 O   0  0
    9.0817   10.1710    0.0000 O   0  0
    8.3337    7.9756    0.0000 C   0  0
    8.4014   10.5638    0.0000 C   0  0
    7.7211   10.1710    0.0000 C   0  0
    7.0409   10.5638    0.0000 C   0  0  1  0  0  0
    6.3606   10.1710    0.0000 C   0  0
    5.6803   10.5638    0.0000 C   0  0
    5.0000   10.1710    0.0000 O   0  0
    8.4014   11.2972    0.0000 O   0  0
    7.0409   11.4048    0.0000 C   0  0
    5.6803   11.3399    0.0000 O   0  0
    7.6845   11.7763    0.0000 O   0  0
    6.3234   11.8190    0.0000 O   0  0
    9.7408    7.2804    0.0000 C   0  0
    8.9625    7.1741    0.0000 C   0  0
    8.6654    6.4469    0.0000 C   0  0  1  0  0  0
    7.8871    6.3406    0.0000 C   0  0
    7.5900    5.6134    0.0000 C   0  0
    6.8117    5.5071    0.0000 O   0  0
   10.1900    6.7009    0.0000 O   0  0
    9.1806    5.7823    0.0000 C   0  0
    8.0655    5.0000    0.0000 O   0  0
    9.9169    5.8829    0.0000 O   0  0
    8.8672    5.0153    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  2 21  1  6
 11 22  1  6
 13 23  1  6
 14 24  1  1
 15 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 32  2  0
 28 33  1  1
 30 34  2  0
 33 35  2  0
 33 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 37 43  2  0
 39 44  1  6
 41 45  2  0
 44 46  2  0
 44 47  1  0
 23 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080030

> <Synonyms>
LMSP01080030

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080030

> <Canonical_Smiles>
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCCCC[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O

> <MMDid>
27289

> <Molecular_Formula>
C33H57NO13

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.382994

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   16.4264    5.8182    0.0000 C   0  0
   15.7122    6.2273    0.0000 C   0  0
   14.9980    5.8182    0.0000 C   0  0
   14.2839    6.2273    0.0000 C   0  0
   13.5697    5.8182    0.0000 C   0  0
   12.8556    6.2273    0.0000 C   0  0
   12.1415    5.8182    0.0000 C   0  0
   11.4274    6.2273    0.0000 C   0  0
   10.7132    5.8182    0.0000 C   0  0
    9.9990    6.2273    0.0000 C   0  0
    9.2849    5.8182    0.0000 C   0  0
    8.5707    6.2273    0.0000 C   0  0
    7.8566    5.8182    0.0000 C   0  0
    7.1425    6.2273    0.0000 C   0  0
    6.4283    5.8182    0.0000 C   0  0
    5.7142    6.2273    0.0000 C   0  0
    5.0000    5.8182    0.0000 C   0  0
   16.4264    5.0000    0.0000 N   0  0
   15.7122    7.0456    0.0000 O   0  0
    7.8566    5.0000    0.0000 C   0  0
    6.4283    5.0000    0.0000 C   0  0
   17.1915    6.2600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  2 19  1  0
 13 20  1  0
 15 21  1  0
  1 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080031

> <Synonyms>
LMSP01080031

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080031

> <Canonical_Smiles>
CCC(C)CC(C)CCCCCCCCCCC(O)C(C)N

> <MMDid>
27290

> <Molecular_Formula>
C20H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.334464

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.1767    6.2310    0.0000 C   0  0
   16.4608    5.8206    0.0000 C   0  0  1  0  0  0
   15.7445    6.2310    0.0000 C   0  0  1  0  0  0
   15.0282    5.8206    0.0000 C   0  0
   14.3119    6.2310    0.0000 C   0  0
   13.5956    5.8206    0.0000 C   0  0
   12.8793    6.2310    0.0000 C   0  0
   12.1630    5.8206    0.0000 C   0  0
   11.4467    6.2310    0.0000 C   0  0
   10.7304    5.8206    0.0000 C   0  0
   10.0141    6.2310    0.0000 C   0  0
    9.2978    5.8206    0.0000 C   0  0
    8.5815    6.2310    0.0000 C   0  0
    7.8652    5.8206    0.0000 C   0  0
    7.1489    6.2310    0.0000 C   0  0
    6.4326    5.8206    0.0000 C   0  0
    5.7163    6.2310    0.0000 C   0  0
    5.0000    5.8206    0.0000 C   0  0
   16.4608    5.0000    0.0000 N   0  0
   15.7445    7.0518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  1  6
  3 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080032

> <Synonyms>
LMSP01080032

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080032

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N

> <MMDid>
27291

> <Molecular_Formula>
C18H39NO

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.303164

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.3131    6.2312    0.0000 C   0  0
   13.5971    5.8208    0.0000 C   0  0  1  0  0  0
   12.8806    6.2312    0.0000 C   0  0  1  0  0  0
   12.1642    5.8208    0.0000 C   0  0
   11.4478    6.2312    0.0000 C   0  0
   10.7314    5.8208    0.0000 C   0  0
   10.0149    6.2312    0.0000 C   0  0
    9.2986    5.8208    0.0000 C   0  0
    8.5822    6.2312    0.0000 C   0  0
    7.8657    5.8208    0.0000 C   0  0
    7.1493    6.2312    0.0000 C   0  0
    6.4329    5.8208    0.0000 C   0  0
    5.7165    6.2312    0.0000 C   0  0
    5.0000    5.8208    0.0000 C   0  0
   13.5971    5.0000    0.0000 N   0  0
   12.8806    7.0521    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  6
  3 16  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080033

> <Synonyms>
LMSP01080033

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080033

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)[C@H](C)N

> <MMDid>
27292

> <Molecular_Formula>
C14H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.240564

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
   14.3131    6.2312    0.0000 C   0  0
   13.5971    5.8208    0.0000 C   0  0  1  0  0  0
   12.8806    6.2312    0.0000 C   0  0  1  0  0  0
   12.1642    5.8208    0.0000 C   0  0
   11.4478    6.2312    0.0000 C   0  0
   10.7314    5.8208    0.0000 C   0  0
   10.0149    6.2312    0.0000 C   0  0
    9.2986    5.8208    0.0000 C   0  0
    8.5822    6.2312    0.0000 C   0  0
    7.8657    5.8208    0.0000 C   0  0
    7.1493    6.2312    0.0000 C   0  0
    6.4329    5.8208    0.0000 C   0  0
    5.7165    6.2312    0.0000 C   0  0
    5.0000    5.8208    0.0000 C   0  0
   13.5971    5.0000    0.0000 N   0  0
   12.8806    7.0521    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  6
  3 16  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080034

> <Synonyms>
LMSP01080034

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080034

> <Canonical_Smiles>
C[C@H](N)[C@H](O)CCCCCCCCCC=C

> <MMDid>
27293

> <Molecular_Formula>
C14H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.224914

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.5258    6.2663    0.0000 C   0  0
   16.7894    5.8442    0.0000 C   0  0  1  0  0  0
   16.0525    6.2663    0.0000 C   0  0  1  0  0  0
   15.3157    5.8442    0.0000 C   0  0
   14.5788    6.2663    0.0000 C   0  0
   13.8420    5.8442    0.0000 C   0  0
   13.1051    5.8442    0.0000 C   0  0
   12.3684    6.2663    0.0000 C   0  0
   11.6316    5.8442    0.0000 C   0  0
   10.8947    5.8442    0.0000 C   0  0
   10.1578    6.2663    0.0000 C   0  0
    9.4210    5.8442    0.0000 C   0  0
    8.6841    5.8442    0.0000 C   0  0
    7.9473    6.2663    0.0000 C   0  0
    7.2106    5.8442    0.0000 C   0  0
    6.4737    5.8442    0.0000 C   0  0
    5.7368    6.2663    0.0000 C   0  0
    5.0000    5.8442    0.0000 C   0  0
   16.7894    5.0000    0.0000 N   0  0
   16.0525    7.1106    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  2 19  1  6
  3 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080035

> <Synonyms>
LMSP01080035

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080035

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@@H](O)[C@H](C)N

> <MMDid>
27294

> <Molecular_Formula>
C18H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.240564

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
   17.4367    6.2573    0.0000 C   0  0
   16.7055    5.8382    0.0000 C   0  0  1  0  0  0
   15.9739    6.2573    0.0000 C   0  0  1  0  0  0
   15.2423    5.8382    0.0000 C   0  0
   14.5107    6.2573    0.0000 C   0  0
   13.7791    5.8382    0.0000 C   0  0
   13.0475    6.2573    0.0000 C   0  0
   12.3160    5.8382    0.0000 C   0  0
   11.5844    6.2573    0.0000 C   0  0
   10.8528    6.2573    0.0000 C   0  0
   10.1211    5.8382    0.0000 C   0  0
    9.3895    6.2573    0.0000 C   0  0
    8.6580    6.2573    0.0000 C   0  0
    7.9263    5.8382    0.0000 C   0  0
    7.1948    6.2573    0.0000 C   0  0
    6.4632    6.2573    0.0000 C   0  0
    5.7316    5.8382    0.0000 C   0  0
    5.0000    6.2573    0.0000 C   0  0
   16.7055    5.0000    0.0000 N   0  0
   15.9739    7.0956    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  2 19  1  6
  3 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080036

> <Synonyms>
LMSP01080036

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080036

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CC\C=C\C[C@@H](O)[C@H](C)N

> <MMDid>
27295

> <Molecular_Formula>
C18H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.240564

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   24.2910    6.2279    0.0000 C   0  0
   25.0000    5.8186    0.0000 O   0  0
   23.5768    5.8186    0.0000 C   0  0  1  0  0  0
   22.8624    6.2279    0.0000 C   0  0  1  0  0  0
   22.1478    5.8186    0.0000 C   0  0
   21.4333    6.2279    0.0000 C   0  0
   20.7188    5.8186    0.0000 C   0  0
   20.0043    6.2279    0.0000 C   0  0
   19.2899    5.8186    0.0000 C   0  0
   18.5754    6.2279    0.0000 C   0  0
   17.8609    5.8186    0.0000 C   0  0
   17.1463    6.2279    0.0000 C   0  0
   16.4319    5.8186    0.0000 C   0  0
   15.7174    6.2279    0.0000 C   0  0
   15.0029    5.8186    0.0000 C   0  0
   14.2884    6.2279    0.0000 C   0  0
   13.5739    5.8186    0.0000 C   0  0
   12.8594    6.2279    0.0000 C   0  0
   12.1449    5.8186    0.0000 C   0  0
   11.4304    6.2279    0.0000 C   0  0
   10.7159    5.8186    0.0000 C   0  0
   10.0015    6.2279    0.0000 C   0  0
    9.2870    5.8186    0.0000 C   0  0
    8.5725    6.2279    0.0000 C   0  0
    7.8579    5.8186    0.0000 C   0  0
    7.1434    6.2279    0.0000 C   0  0
    6.4289    5.8186    0.0000 C   0  0  1  0  0  0
    5.7145    6.2279    0.0000 C   0  0  2  0  0  0
    5.0000    5.8186    0.0000 C   0  0
   23.5768    5.0000    0.0000 N   0  0
   22.8624    7.0466    0.0000 O   0  0
   12.1449    5.0000    0.0000 O   0  0
    6.4289    5.0000    0.0000 O   0  0
    5.7145    7.0466    0.0000 N   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  6
  4 31  1  1
 19 32  2  0
 27 33  1  6
 28 34  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080037

> <Synonyms>
LMSP01080037

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080037

> <Canonical_Smiles>
C[C@H](N)[C@@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <MMDid>
27296

> <Molecular_Formula>
C28H58N2O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.439658

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   24.2910    6.2279    0.0000 C   0  0
   25.0000    5.8186    0.0000 O   0  0
   23.5769    5.8186    0.0000 C   0  0  1  0  0  0
   22.8624    6.2279    0.0000 C   0  0  1  0  0  0
   22.1479    5.8186    0.0000 C   0  0
   21.4333    6.2279    0.0000 C   0  0
   20.7188    5.8186    0.0000 C   0  0
   20.0043    6.2279    0.0000 C   0  0
   19.2899    5.8186    0.0000 C   0  0
   18.5754    6.2279    0.0000 C   0  0
   17.8609    5.8186    0.0000 C   0  0
   17.1463    6.2279    0.0000 C   0  0
   16.4319    5.8186    0.0000 C   0  0
   15.7174    6.2279    0.0000 C   0  0
   15.0029    5.8186    0.0000 C   0  0
   14.2884    6.2279    0.0000 C   0  0
   13.5739    5.8186    0.0000 C   0  0
   12.8594    6.2279    0.0000 C   0  0
   12.1449    5.8186    0.0000 C   0  0
   11.4304    6.2279    0.0000 C   0  0
   10.7159    5.8186    0.0000 C   0  0
   10.0015    6.2279    0.0000 C   0  0
    9.2870    5.8186    0.0000 C   0  0
    8.5725    6.2279    0.0000 C   0  0
    7.8580    5.8186    0.0000 C   0  0
    7.1434    6.2279    0.0000 C   0  0
    6.4289    5.8186    0.0000 C   0  0  2  0  0  0
    5.7146    6.2279    0.0000 C   0  0  1  0  0  0
    5.0000    5.8186    0.0000 C   0  0
   23.5769    5.0000    0.0000 N   0  0
   22.8624    7.0466    0.0000 O   0  0
   12.1449    5.0000    0.0000 O   0  0
    6.4289    5.0000    0.0000 O   0  0
    5.7146    7.0466    0.0000 N   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  6
  4 31  1  1
 19 32  2  0
 27 33  1  1
 28 34  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080038

> <Synonyms>
LMSP01080038

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080038

> <Canonical_Smiles>
C[C@@H](N)[C@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <MMDid>
27297

> <Molecular_Formula>
C28H58N2O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.439658

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
   22.8028    6.0927    0.0000 C   0  0
   22.1673    5.7285    0.0000 C   0  0  2  0  0  0
   21.5315    6.0927    0.0000 C   0  0  1  0  0  0
   20.8956    5.7285    0.0000 C   0  0
   20.2598    6.0927    0.0000 C   0  0
   19.6240    5.7285    0.0000 C   0  0
   18.9881    6.0927    0.0000 C   0  0
   18.3524    5.7285    0.0000 C   0  0
   17.7165    6.0927    0.0000 C   0  0
   17.0807    5.7285    0.0000 C   0  0
   16.4448    6.0927    0.0000 C   0  0
   15.8090    5.7285    0.0000 C   0  0
   15.1732    6.0927    0.0000 C   0  0
   14.5373    5.7285    0.0000 C   0  0
   13.9016    6.0927    0.0000 C   0  0
   13.2657    5.7285    0.0000 C   0  0
   12.6299    6.0927    0.0000 C   0  0
   11.9940    5.7285    0.0000 C   0  0
   11.3582    6.0927    0.0000 C   0  0
   10.7224    5.7285    0.0000 C   0  0
   10.0867    6.0927    0.0000 C   0  0
    9.4508    5.7285    0.0000 C   0  0
    8.8150    6.0927    0.0000 C   0  0
    8.1791    5.7285    0.0000 C   0  0
    7.5433    6.0927    0.0000 C   0  0
    6.9074    5.7285    0.0000 C   0  0
    6.2717    6.0927    0.0000 C   0  0  2  0  0  0
    5.6359    5.7285    0.0000 C   0  0  1  0  0  0
    5.0000    6.0927    0.0000 C   0  0
   22.1673    5.0000    0.0000 N   0  0
   21.5315    6.8213    0.0000 O   0  0
   11.9940    5.0000    0.0000 O   0  0
    6.2717    6.8213    0.0000 O   0  0
    5.6359    5.0000    0.0000 N   0  0
   24.5637    7.5845    0.0000 C   0  0
   24.0793    6.7454    0.0000 C   0  0  2  0  0  0
   23.1418    6.9910    0.0000 O   0  0
   22.2101    6.7245    0.0000 C   0  0  2  0  0  0
   22.6945    7.5638    0.0000 C   0  0
   23.6320    7.3184    0.0000 C   0  0
   22.1455    7.4168    0.0000 O   0  0
   24.5598    6.8741    0.0000 C   0  0
   24.8626    6.6993    0.0000 O   0  0
   24.0553    7.7415    0.0000 O   0  0
   25.0000    7.3327    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  1
  3 31  1  1
 18 32  2  0
 27 33  1  6
 28 34  1  6
 38 39  1  0
 39 40  1  0
 40 35  1  0
 35 36  1  0
 38 37  1  1
 36 37  1  1
 39 41  1  0
 36 42  1  0
 42 43  1  0
 40 44  1  0
 35 45  1  0
 31 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080039

> <Synonyms>
LMSP01080039

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080039

> <Canonical_Smiles>
C[C@@H](N)[C@H](O)CCCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)C(O)C(O)C1O)[C@@H](C)N

> <MMDid>
27298

> <Molecular_Formula>
C35H70N2O8

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.513218

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
   25.0000    6.1852    0.0000 C   0  0
   24.3107    5.7902    0.0000 C   0  0  1  0  0  0
   23.6210    6.1852    0.0000 C   0  0  1  0  0  0
   22.9314    5.7902    0.0000 C   0  0
   22.2416    6.1852    0.0000 C   0  0
   21.5520    5.7902    0.0000 C   0  0
   20.8623    6.1852    0.0000 C   0  0
   20.1727    5.7902    0.0000 C   0  0
   19.4830    6.1852    0.0000 C   0  0
   18.7934    5.7902    0.0000 C   0  0
   18.1036    5.7902    0.0000 C   0  0
   17.4140    6.1852    0.0000 C   0  0
   16.7243    5.7902    0.0000 C   0  0
   16.0346    5.7902    0.0000 C   0  0
   15.3450    6.1852    0.0000 C   0  0
   14.6553    5.7902    0.0000 C   0  0
   13.9657    5.7902    0.0000 C   0  0
   13.2760    6.1852    0.0000 C   0  0
   12.5863    5.7902    0.0000 C   0  0
   11.8966    5.7902    0.0000 C   0  0
   11.2070    6.1852    0.0000 C   0  0
   10.5173    5.7902    0.0000 C   0  0
    9.8277    5.7902    0.0000 C   0  0
    9.1380    6.1852    0.0000 C   0  0
    8.4483    5.7902    0.0000 C   0  0
    7.7586    5.7902    0.0000 C   0  0
    7.0691    6.1852    0.0000 C   0  0
    6.3793    5.7902    0.0000 C   0  0  2  0  0  0
    5.6897    6.1852    0.0000 C   0  0  2  0  0  0
    5.0000    5.7902    0.0000 C   0  0
   24.3107    5.0000    0.0000 N   0  0
   23.6210    6.9755    0.0000 O   0  0
    6.3793    5.0000    0.0000 O   0  0
    5.6897    6.9755    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  6
  3 32  1  1
 28 33  1  1
 29 34  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080040

> <Synonyms>
LMSP01080040

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080040

> <Canonical_Smiles>
C[C@H](N)[C@H](O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C[C@@H](O)[C@H](C)N

> <MMDid>
27299

> <Molecular_Formula>
C30H52N2O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.402878

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   15.0407    5.7849    0.0000 C   0  0  2  0  0  0
   14.3284    6.1949    0.0000 C   0  0  1  0  0  0
   13.6158    5.7849    0.0000 C   0  0
   12.8978    6.1949    0.0000 C   0  0
   12.1796    5.7849    0.0000 C   0  0
   15.7531    6.1961    0.0000 C   0  0
   16.4659    5.7849    0.0000 S   0  0
   11.4619    6.1949    0.0000 C   0  0
   10.7439    5.7849    0.0000 C   0  0
   10.0260    6.1949    0.0000 C   0  0
    9.3079    5.7849    0.0000 C   0  0
    8.5900    6.1949    0.0000 C   0  0
    7.8720    5.7849    0.0000 C   0  0
    7.1540    6.1949    0.0000 C   0  0
    6.4360    5.7849    0.0000 C   0  0
    5.7180    6.1949    0.0000 C   0  0
    5.0000    5.7849    0.0000 C   0  0
   14.3284    6.9322    0.0000 O   0  0
   15.0407    5.0821    0.0000 N   0  0
    5.7180    6.9758    0.0000 C   0  0
   17.2524    6.2390    0.0000 O   0  0
   16.4659    5.0000    0.0000 O   0  0
   17.4559    5.5196    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  1  1  0
  7  6  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  1
  1 19  1  6
 16 20  1  0
  7 21  1  0
  7 22  2  0
  7 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080041

> <Synonyms>
LMSP01080041

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080041

> <Canonical_Smiles>
CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CS(=O)(=O)O

> <MMDid>
27300

> <Molecular_Formula>
C17H37NO4S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.24433

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
   16.6050    5.7733    0.0000 C   0  0
   15.9878    6.1285    0.0000 C   0  0
   15.3704    5.7733    0.0000 C   0  0
   17.2224    6.1295    0.0000 C   0  0
   17.8400    5.7733    0.0000 S   0  0
   15.9878    6.8744    0.0000 O   0  0
   16.6050    5.1643    0.0000 N   0  0
   18.5215    6.1667    0.0000 O   0  0
   17.8400    5.0931    0.0000 O   0  0
   18.6978    5.5434    0.0000 O   0  0
   14.6681    6.1787    0.0000 C   0  0
   13.9045    6.1787    0.0000 C   0  0
   15.3704    5.0478    0.0000 O   0  0
   13.1624    5.7503    0.0000 C   0  0
   12.4204    6.1787    0.0000 C   0  0
   11.6784    5.7503    0.0000 C   0  0
   10.9363    6.1787    0.0000 C   0  0
   10.1943    5.7503    0.0000 C   0  0
    9.4523    6.1787    0.0000 C   0  0
    8.7102    5.7503    0.0000 C   0  0
    7.9682    6.1787    0.0000 C   0  0
    7.2261    5.7503    0.0000 C   0  0
    6.4841    6.1787    0.0000 C   0  0
    5.7420    5.7503    0.0000 C   0  0
    5.0000    6.1787    0.0000 C   0  0
   15.3081    7.2668    0.0000 C   0  0
   15.3081    7.8812    0.0000 O   0  0
   14.5468    6.8273    0.0000 C   0  0
   13.7854    7.2668    0.0000 C   0  0
   13.0240    6.8273    0.0000 C   0  0
   12.2626    7.2668    0.0000 C   0  0
   11.5013    6.8273    0.0000 C   0  0
   10.7399    7.2668    0.0000 C   0  0
    9.9786    6.8273    0.0000 C   0  0
    9.2172    7.2668    0.0000 C   0  0
    8.4559    6.8273    0.0000 C   0  0
    7.6945    7.2668    0.0000 C   0  0
    6.9331    6.8273    0.0000 C   0  0
    6.1718    7.2668    0.0000 C   0  0
    5.4104    6.8273    0.0000 C   0  0
    6.1718    8.0457    0.0000 C   0  0
    5.7420    5.0000    0.0000 C   0  0
   16.6050    7.1442    0.0000 C   0  0
   17.2241    7.5016    0.0000 O   0  0
   15.9859    7.5016    0.0000 O   0  0
 43 44  2  0
 43 45  1  0
  1  2  1  0
  2  3  1  0
  4  1  1  0
  5  4  1  0
  2  6  1  0
  1  7  1  0
  5  8  1  0
  5  9  2  0
  5 10  2  0
  3 11  1  0
 11 12  2  0
  3 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 24 42  1  0
  1 43  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080042

> <Synonyms>
LMSP01080042

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080042

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCC(=O)OC(C(O)\C=C/CCCCCCCCCCC(C)C)C(N)(CS(=O)(=O)O)C(=O)O

> <MMDid>
27301

> <Molecular_Formula>
C35H67NO8S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.45874

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    5.0000    5.0000    0.0000 C   0  0
    5.7033    5.4060    0.0000 C   0  0
    6.4066    5.0000    0.0000 C   0  0
    7.1099    5.4060    0.0000 C   0  0
    7.8133    5.0000    0.0000 C   0  0
    8.5166    5.4060    0.0000 C   0  0
    9.2199    5.0000    0.0000 C   0  0
    9.9232    5.4060    0.0000 C   0  0
   10.6266    5.0000    0.0000 C   0  0
   11.3299    5.4060    0.0000 C   0  0
   12.0332    5.0000    0.0000 C   0  0
   12.7365    5.4060    0.0000 C   0  0
   13.4399    5.0000    0.0000 C   0  0
   14.1432    5.4060    0.0000 C   0  0
   14.8465    5.0000    0.0000 C   0  0
   15.5498    5.4060    0.0000 C   0  0
   16.2532    5.0000    0.0000 N   0  0
   16.3662    5.8774    0.0000 C   0  0  2  0  0  0
   16.1560    6.6618    0.0000 C   0  0
   16.7941    7.2999    0.0000 O   0  0
   15.2844    6.8954    0.0000 O   0  0
   14.6463    6.2573    0.0000 C   0  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 17  1  0
 18 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080043

> <Synonyms>
LMSP01080043

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080043

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C1=N[C@@H]1C(=O)OC

> <MMDid>
27302

> <Molecular_Formula>
C19H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.251129

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    5.0000    6.0287    0.0000 Br  0  0
    5.5511    5.7106    0.0000 C   0  0
    6.2657    6.1231    0.0000 C   0  0
    6.9802    5.7106    0.0000 C   0  0
    7.6948    6.1231    0.0000 C   0  0
    8.4093    5.7106    0.0000 C   0  0
    9.1239    6.1231    0.0000 C   0  0
    9.8385    5.7106    0.0000 C   0  0
   10.5530    6.1231    0.0000 C   0  0
   11.2676    5.7106    0.0000 C   0  0
   11.9822    6.1231    0.0000 C   0  0
   12.6967    5.7106    0.0000 C   0  0
   13.4113    6.1231    0.0000 C   0  0
   14.1258    5.7106    0.0000 C   0  0
   14.8404    6.1231    0.0000 C   0  0
   15.5550    5.7106    0.0000 N   0  0
   15.6698    6.6020    0.0000 C   0  0  2  0  0  0
    5.5511    5.0000    0.0000 Br  0  0
   15.4562    7.3990    0.0000 C   0  0
   16.1045    8.0472    0.0000 O   0  0
   14.5707    7.6363    0.0000 O   0  0
   13.9224    6.9880    0.0000 C   0  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 16  1  0
 17 19  1  1
  2 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080044

> <Synonyms>
LMSP01080044

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080044

> <Canonical_Smiles>
COC(=O)[C@H]1N=C1\C=C\CCCCCCCCCC=C(Br)Br

> <MMDid>
27303

> <Molecular_Formula>
C17H25Br2NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.0252042

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    5.7757    0.0000 C   0  0
    5.7091    6.1851    0.0000 C   0  0
    6.4182    5.7757    0.0000 C   0  0
    7.1273    6.1851    0.0000 C   0  0  2  0  0  0
    7.8365    5.7757    0.0000 C   0  0
    8.5456    6.1851    0.0000 C   0  0
    9.2547    5.7757    0.0000 C   0  0
    9.9639    6.1851    0.0000 C   0  0
   10.6730    5.7757    0.0000 C   0  0
   11.3821    6.1851    0.0000 C   0  0
   12.0912    5.7757    0.0000 C   0  0
   12.8004    6.1851    0.0000 C   0  0
   13.5095    5.7757    0.0000 C   0  0
   14.2186    6.1851    0.0000 C   0  0
   14.9278    5.7757    0.0000 C   0  0  1  0  0  0
   15.6369    6.1851    0.0000 C   0  0  2  0  0  0
   16.3460    5.7757    0.0000 C   0  0  2  0  0  0
   17.0551    6.1851    0.0000 C   0  0
   17.7643    5.7757    0.0000 O   0  0
    7.1273    7.0283    0.0000 O   0  0
   15.6369    6.9081    0.0000 O   0  0
   15.7063    5.1495    0.0000 N   0  0
    6.4182    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
  4 20  1  1
 16 21  1  1
 15 22  1  0
 17 22  1  0
  3 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080045

> <Synonyms>
LMSP01080045

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080045

> <Canonical_Smiles>
CCC(C)[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

> <MMDid>
27304

> <Molecular_Formula>
C19H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.292994

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    5.0000    5.6231    0.0000 C   0  0
    5.7057    6.0306    0.0000 C   0  0
    6.4114    5.6231    0.0000 C   0  0
    7.1172    6.0306    0.0000 C   0  0  2  0  0  0
    7.8229    5.6231    0.0000 C   0  0
    8.5287    6.0306    0.0000 C   0  0
    9.2344    5.6231    0.0000 C   0  0
    9.9401    6.0306    0.0000 C   0  0
   10.6458    5.6231    0.0000 C   0  0
   11.3515    6.0306    0.0000 C   0  0
   12.0572    5.6231    0.0000 C   0  0
   12.7630    6.0306    0.0000 C   0  0
   13.4687    5.6231    0.0000 C   0  0
   14.1745    6.0306    0.0000 C   0  0
   14.8802    5.6231    0.0000 C   0  0  1  0  0  0
   15.5859    6.0306    0.0000 C   0  0  2  0  0  0
   16.2916    5.6231    0.0000 C   0  0  2  0  0  0
   16.9973    6.0306    0.0000 C   0  0
   17.7031    5.6231    0.0000 O   0  0
    7.1172    6.8697    0.0000 O   0  0
   15.5859    6.7501    0.0000 O   0  0
   15.6550    5.0000    0.0000 N   0  0
    5.7057    6.8934    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
  4 20  1  1
 16 21  1  1
 15 22  1  0
 17 22  1  0
  2 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080046

> <Synonyms>
LMSP01080046

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080046

> <Canonical_Smiles>
CC(C)C[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

> <MMDid>
27305

> <Molecular_Formula>
C19H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.292994

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    7.8459    5.7501    0.0000 C   0  0
    8.5574    6.1609    0.0000 C   0  0
    9.2689    5.7501    0.0000 C   0  0
    9.9803    6.1609    0.0000 C   0  0
   10.6918    5.7501    0.0000 C   0  0
   11.4033    6.1609    0.0000 C   0  0
   12.1148    5.7501    0.0000 C   0  0
   12.8263    6.1609    0.0000 C   0  0
   13.5377    5.7501    0.0000 C   0  0
   14.2492    6.1609    0.0000 C   0  0
   14.9607    5.7501    0.0000 C   0  0
   15.6722    6.1609    0.0000 C   0  0
   16.3836    5.7501    0.0000 C   0  0
   17.0951    6.1609    0.0000 C   0  0
   17.8066    5.7501    0.0000 C   0  0  1  0  0  0
   18.5181    6.1609    0.0000 C   0  0  2  0  0  0
   19.2296    5.7501    0.0000 C   0  0  2  0  0  0
   19.9410    6.1609    0.0000 C   0  0
   20.6525    5.7501    0.0000 O   0  0
   18.5181    6.8863    0.0000 O   0  0
   18.5877    5.1219    0.0000 N   0  0
    7.1344    6.1609    0.0000 C   0  0
    6.4230    5.7501    0.0000 C   0  0
    5.7115    6.1609    0.0000 C   0  0
    5.0000    5.7501    0.0000 C   0  0
    9.2689    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 16 20  1  1
 15 21  1  0
 17 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080047

> <Synonyms>
LMSP01080047

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080047

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

> <MMDid>
27306

> <Molecular_Formula>
C23H47NO2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.360679

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
   15.0294    6.3820    0.0000 C   0  0  2  0  0  0
   15.4467    5.6592    0.0000 C   0  0
   16.2631    5.8327    0.0000 N   0  0
   16.3503    6.6628    0.0000 C   0  0  2  0  0  0
   15.5879    7.0022    0.0000 C   0  0  2  0  0  0
   14.2434    6.8358    0.0000 C   0  0
   13.4575    6.3820    0.0000 C   0  0
   12.6715    6.8358    0.0000 C   0  0
   11.8856    6.3820    0.0000 C   0  0  2  0  0  0
   10.8947    6.3820    0.0000 C   0  0  1  0  0  0
   10.2398    6.0039    0.0000 C   0  0
    9.5848    6.3820    0.0000 C   0  0
    8.9298    6.0039    0.0000 C   0  0
    8.2748    6.3820    0.0000 C   0  0
    7.6199    6.0039    0.0000 C   0  0
    6.9649    6.3820    0.0000 C   0  0
    6.3100    6.0039    0.0000 C   0  0
    5.6550    6.3820    0.0000 C   0  0
    5.0000    6.0039    0.0000 C   0  0
   11.3360    7.1463    0.0000 O   0  0
   14.2434    7.5164    0.0000 O   0  0
   15.2701    5.0000    0.0000 O   0  0
   15.0294    7.2391    0.0000 O   0  0
   17.2049    6.8918    0.0000 C   0  0
   17.4120    7.6644    0.0000 O   0  0
   15.5879    7.9477    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  1
  9 20  1  1
  6 21  2  0
  2 22  2  0
  1 23  1  6
  4 24  1  6
 24 25  1  0
  5 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080048

> <Synonyms>
LMSP01080048

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080048

> <Canonical_Smiles>
CCCCCCCCC[C@H]1O[C@@H]1\C=C\C(=O)[C@@]2(O)[C@@H](O)[C@H](CO)NC2=O

> <MMDid>
27307

> <Molecular_Formula>
C19H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.215139

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
   11.5501    5.4369    0.0000 C   0  0  1  0  0  0
   12.3069    5.0000    0.0000 N   0  0
   13.0636    5.4369    0.0000 C   0  0  1  0  0  0
   13.0636    6.3107    0.0000 C   0  0  1  0  0  0
   12.3069    6.7476    0.0000 C   0  0
   11.5501    6.3107    0.0000 C   0  0
   13.8045    5.0092    0.0000 C   0  0
   10.8951    5.0587    0.0000 C   0  0
   10.2401    5.4369    0.0000 C   0  0
    9.5851    5.0587    0.0000 C   0  0
    8.9301    5.4369    0.0000 C   0  0
    8.2750    5.0587    0.0000 C   0  0
    7.6200    5.4369    0.0000 C   0  0
    6.9650    5.0587    0.0000 C   0  0
    6.3100    5.4369    0.0000 C   0  0
    5.6550    5.0587    0.0000 C   0  0
    5.0000    5.4369    0.0000 C   0  0
   14.7379    5.5481    0.0000 O   0  0
   13.8697    6.7761    0.0000 O   0  0
    6.3100    6.2664    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  1
  1  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
  4 19  1  1
 15 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080049

> <Synonyms>
LMSP01080049

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080049

> <Canonical_Smiles>
CCC(O)CCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1

> <MMDid>
27308

> <Molecular_Formula>
C16H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.246044

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
   11.5520    5.4370    0.0000 C   0  0  1  0  0  0
   12.3090    5.0000    0.0000 N   0  0
   13.0660    5.4370    0.0000 C   0  0  1  0  0  0
   13.0660    6.3111    0.0000 C   0  0  1  0  0  0
   12.3090    6.7481    0.0000 C   0  0
   11.5520    6.3111    0.0000 C   0  0
   13.8070    5.0092    0.0000 C   0  0
   10.8968    5.0588    0.0000 C   0  0
   10.2416    5.4370    0.0000 C   0  0
    9.5864    5.0588    0.0000 C   0  0
    8.9312    5.4370    0.0000 C   0  0
    8.2760    5.0588    0.0000 C   0  0
    7.6208    5.4370    0.0000 C   0  0
    6.9656    5.0588    0.0000 C   0  0
    6.3104    5.4370    0.0000 C   0  0
    5.6552    5.0588    0.0000 C   0  0
    5.0000    5.4370    0.0000 C   0  0
   14.7408    5.5483    0.0000 O   0  0
   13.8723    6.7766    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  1
  1  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
  4 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080050

> <Synonyms>
LMSP01080050

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080050

> <Canonical_Smiles>
CCCC\C=C\C=C\C=C\[C@@H]1CC[C@@H](O)[C@@H](CO)N1

> <MMDid>
27309

> <Molecular_Formula>
C16H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.204179

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
   12.3955    6.2253    0.0000 C   0  0  1  0  0  0
   13.1618    5.7829    0.0000 N   0  0
   13.9281    6.2253    0.0000 C   0  0  2  0  0  0
   13.9281    7.1102    0.0000 C   0  0  2  0  0  0
   13.1618    7.5526    0.0000 C   0  0
   12.3955    7.1102    0.0000 C   0  0
   14.6783    5.7922    0.0000 C   0  0
   11.7322    5.8424    0.0000 C   0  0
   11.0690    6.2253    0.0000 C   0  0
   10.4057    5.8424    0.0000 C   0  0
    9.7424    6.2253    0.0000 C   0  0
    9.0792    5.8424    0.0000 C   0  0
    8.4159    6.2253    0.0000 C   0  0
    7.7526    5.8424    0.0000 C   0  0
    7.0893    6.2253    0.0000 C   0  0
    6.4261    5.8424    0.0000 C   0  0
    5.7628    6.2253    0.0000 C   0  0
   14.7444    7.5814    0.0000 O   0  0
    6.4261    5.0000    0.0000 O   0  0
    5.0000    5.7849    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  6
  1  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  6
 16 19  2  0
 17 20  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080051

> <Synonyms>
LMSP01080051

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080051

> <Canonical_Smiles>
CCC(=O)CCCCCCCC[C@@H]1CC[C@H](O)[C@H](C)N1

> <MMDid>
27310

> <Molecular_Formula>
C17H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.251129

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   11.4190    7.5491    0.0000 C   0  0
   11.4190    6.6994    0.0000 C   0  0
   12.1548    6.2746    0.0000 C   0  0
   12.8907    6.6994    0.0000 N   0  0
   12.8907    7.5491    0.0000 C   0  0  2  0  0  0
   12.1548    7.9740    0.0000 C   0  0  2  0  0  0
   10.6831    6.2746    0.0000 C   0  0  2  0  0  0
   10.6831    5.4249    0.0000 C   0  0
   11.4190    5.0000    0.0000 C   0  0
   12.1548    5.4249    0.0000 C   0  0
    9.9727    6.6847    0.0000 C   0  0
    9.2623    6.2746    0.0000 C   0  0
    8.5519    6.6847    0.0000 C   0  0
    7.8416    6.2746    0.0000 C   0  0
    7.1312    6.6847    0.0000 C   0  0  2  0  0  0
    6.4208    6.2746    0.0000 C   0  0
    5.7104    6.6847    0.0000 C   0  0
    5.0000    6.2746    0.0000 C   0  0
    7.1312    7.4431    0.0000 O   0  0
   13.5483    7.9288    0.0000 C   0  0
   12.1548    8.6972    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  7 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  6
  5 20  1  6
  6 21  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080052

> <Synonyms>
LMSP01080052

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080052

> <Canonical_Smiles>
CCC[C@H](O)CCCC[C@H]1CCCC2N[C@@H](C)[C@H](O)CC12

> <MMDid>
27311

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   10.6066    8.8458    0.0000 C   0  0
   10.6066    7.9828    0.0000 C   0  0
   11.3539    7.5513    0.0000 C   0  0  2  0  0  0
   12.1013    7.9828    0.0000 N   0  0
   12.1013    8.8458    0.0000 C   0  0  1  0  0  0
   11.3539    9.2772    0.0000 C   0  0
   12.8486    7.5513    0.0000 C   0  0  2  0  0  0
   13.5960    7.9828    0.0000 C   0  0  1  0  0  0
   13.5960    8.8458    0.0000 C   0  0
   12.8486    9.2772    0.0000 C   0  0
   12.8486    6.8454    0.0000 C   0  0
   14.3773    7.5317    0.0000 O   0  0
   10.8512    6.6324    0.0000 C   0  0
   10.0963    6.7962    0.0000 C   0  0
    9.5771    6.2243    0.0000 C   0  0
    8.8223    6.3880    0.0000 C   0  0
    8.3030    5.8162    0.0000 C   0  0
    7.5482    5.9800    0.0000 C   0  0
    7.0289    5.4081    0.0000 C   0  0
    6.2741    5.5718    0.0000 C   0  0
    5.7548    5.0000    0.0000 C   0  0
    5.0000    5.1638    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  7 11  1  6
  8 12  1  1
  3 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080053

> <Synonyms>
LMSP01080053

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080053

> <Canonical_Smiles>
CCCCCC\C=C\C=C\[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N12

> <MMDid>
27312

> <Molecular_Formula>
C20H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.271864

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    5.5637    7.1838    0.0000 C   0  0
    5.5637    6.5057    0.0000 C   0  0
    6.1510    6.1666    0.0000 C   0  0
    6.7383    6.5057    0.0000 C   0  0
    6.7383    7.1838    0.0000 C   0  0
    6.1510    7.5229    0.0000 C   0  0
    6.1510    5.4885    0.0000 C   0  0
    6.7383    5.1494    0.0000 C   0  0
    7.3255    5.4885    0.0000 N   0  0
    7.3255    6.1666    0.0000 C   0  0
    7.9600    6.5330    0.0000 C   0  0
    8.5945    6.1666    0.0000 C   0  0
    9.2291    6.5330    0.0000 C   0  0
    9.8636    6.1666    0.0000 C   0  0
   10.4981    6.5330    0.0000 C   0  0
   11.1326    6.1666    0.0000 C   0  0
   11.7672    6.5330    0.0000 C   0  0
   12.4017    6.1666    0.0000 C   0  0
   13.0362    6.5330    0.0000 C   0  0
   13.6707    6.1666    0.0000 C   0  0
   14.3052    6.5330    0.0000 C   0  0
   14.9398    6.1666    0.0000 C   0  0
   15.5743    6.5330    0.0000 C   0  0
   16.2088    6.1666    0.0000 C   0  0
   16.8433    6.5330    0.0000 C   0  0
   17.4778    6.1666    0.0000 C   0  0
   18.1124    6.5330    0.0000 C   0  0
   18.7468    6.1666    0.0000 C   0  0
   19.3814    6.5330    0.0000 C   0  0
   20.0159    6.1666    0.0000 C   0  0
   20.6504    6.5330    0.0000 C   0  0
   21.2850    6.1666    0.0000 C   0  0
   21.9194    6.5330    0.0000 C   0  0  2  0  0  0
   22.5540    6.1666    0.0000 C   0  0  2  0  0  0
    5.0000    7.5093    0.0000 O   0  0
    6.1510    7.9884    0.0000 O   0  0
   21.9194    7.2721    0.0000 O   0  0
   22.5540    5.5128    0.0000 N   0  0
   23.2992    6.5968    0.0000 C   0  0
   24.6230    7.8720    0.0000 C   0  0
   24.2043    7.1468    0.0000 C   0  0
   23.3940    7.3591    0.0000 O   0  0
   22.5889    7.1288    0.0000 C   0  0
   23.0075    7.8541    0.0000 C   0  0
   23.8177    7.6420    0.0000 C   0  0
   22.5330    7.7271    0.0000 O   0  0
   24.6196    7.2581    0.0000 C   0  0
   24.8813    7.1070    0.0000 O   0  0
   24.1835    8.0077    0.0000 O   0  0
   25.0000    7.6543    0.0000 O   0  0
   12.4017    5.4339    0.0000 O   0  0
   11.6501    5.0000    0.0000 C   0  0
 51 52  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  6 36  1  0
 18 51  1  0
 33 37  1  1
 34 38  1  1
 34 39  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 40 41  1  0
 43 42  1  0
 41 42  1  0
 44 46  1  0
 41 47  1  0
 47 48  1  0
 45 49  1  0
 40 50  1  0
 43 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080054

> <Synonyms>
LMSP01080054

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080054

> <Canonical_Smiles>
COC(CCCCCCCC1NCCc2cc(O)c(O)cc12)\C=C\CCCCCCCCCCCC[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@H](C)N

> <MMDid>
27313

> <Molecular_Formula>
C41H72N2O9

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.523783

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.8324    5.7008    0.0000 O   0  0
   17.1195    6.1113    0.0000 C   0  0
   16.4065    5.7008    0.0000 C   0  0  1  0  0  0
   15.6936    6.1113    0.0000 C   0  0  2  0  0  0
   14.9807    5.7008    0.0000 C   0  0
   14.2677    6.1113    0.0000 C   0  0
   13.5549    5.7008    0.0000 C   0  0
   12.8420    6.1113    0.0000 C   0  0
   12.1290    5.7008    0.0000 C   0  0
   11.4161    6.1113    0.0000 C   0  0
   10.7032    5.7008    0.0000 C   0  0
    9.9905    6.1113    0.0000 C   0  0
    9.2775    5.7008    0.0000 C   0  0
    8.5645    6.1113    0.0000 C   0  0
    7.8516    5.7008    0.0000 C   0  0
    7.1387    6.1113    0.0000 C   0  0
    6.4259    5.7008    0.0000 C   0  0
    5.7129    6.1130    0.0000 C   0  0
    5.0000    5.7008    0.0000 C   0  0
   16.1057    6.8250    0.0000 O   0  0
   16.1481    5.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 21  1  6
  4 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080055

> <Synonyms>
LMSP01080055

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080055

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO

> <MMDid>
27314

> <Molecular_Formula>
C18H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.298079

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
   18.0177    6.1327    0.0000 O   0  0
   17.2946    6.5490    0.0000 C   0  0
   16.5713    6.1327    0.0000 C   0  0  1  0  0  0
   15.8481    6.5490    0.0000 C   0  0  2  0  0  0
   15.1249    6.1327    0.0000 C   0  0
   14.4016    6.5490    0.0000 C   0  0
   13.6785    6.1327    0.0000 C   0  0
   12.9553    6.5490    0.0000 C   0  0
   12.2320    6.1327    0.0000 C   0  0
   11.5088    6.5490    0.0000 C   0  0
   10.7857    6.1327    0.0000 C   0  0
   10.0626    6.5490    0.0000 C   0  0
    9.3393    6.1327    0.0000 C   0  0
    8.6161    6.5490    0.0000 C   0  0
    7.8928    6.1327    0.0000 C   0  0
    7.1696    6.5490    0.0000 C   0  0
    6.4465    6.1327    0.0000 C   0  0
    5.7232    6.5508    0.0000 C   0  0
    5.0000    6.1327    0.0000 C   0  0
   16.2661    7.2731    0.0000 O   0  0
   16.3092    5.4217    0.0000 N   0  0
   16.7309    5.0000    0.0000 C   0  0
   15.6238    5.0260    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 21  1  6
  4 20  1  6
 21 22  1  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080056

> <Synonyms>
LMSP01080056

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080056

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)N(C)C

> <MMDid>
27315

> <Molecular_Formula>
C20H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.329379

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
   18.0389    6.4776    0.0000 O   0  0
   17.3145    6.8947    0.0000 C   0  0
   16.5900    6.4776    0.0000 C   0  0  1  0  0  0
   15.8656    6.8947    0.0000 C   0  0  1  0  0  0
   15.1413    6.4776    0.0000 C   0  0
   14.4168    6.8947    0.0000 C   0  0
   13.6926    6.4776    0.0000 C   0  0
   12.9682    6.8947    0.0000 C   0  0
   12.2437    6.4776    0.0000 C   0  0
   11.5194    6.8947    0.0000 C   0  0
   10.7950    6.4776    0.0000 C   0  0
   10.0708    6.8947    0.0000 C   0  0
    9.3463    6.4776    0.0000 C   0  0
    8.6219    6.8947    0.0000 C   0  0
    7.8974    6.4776    0.0000 C   0  0
    7.1731    6.8947    0.0000 C   0  0
    6.4488    6.4776    0.0000 C   0  0
    5.7243    6.8964    0.0000 C   0  0
    5.0000    6.4776    0.0000 C   0  0
   16.2844    7.6199    0.0000 O   0  0
   16.3275    5.7656    0.0000 N   0  3
   16.7499    5.3432    0.0000 C   0  0
   15.6410    5.3692    0.0000 C   0  0
   16.1223    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 21  1  6
  4 20  1  1
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  CHG  1  21   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080057

> <Synonyms>
LMSP01080057

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080057

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[N+](C)(C)C

> <MMDid>
27316

> <Molecular_Formula>
C21H44NO2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
342.337753

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.4010    6.1467    0.0000 C   0  0
   16.6714    5.7266    0.0000 C   0  0  1  0  0  0
   15.9419    6.1467    0.0000 C   0  0  2  0  0  0
   15.2125    5.7266    0.0000 C   0  0
   14.4829    6.1467    0.0000 C   0  0  2  0  0  0
   13.7536    5.7266    0.0000 C   0  0
   13.0241    6.1467    0.0000 C   0  0
   12.2946    5.7266    0.0000 C   0  0
   11.5652    6.1467    0.0000 C   0  0
   10.8357    5.7266    0.0000 C   0  0
   10.1064    6.1467    0.0000 C   0  0
    9.3768    5.7266    0.0000 C   0  0
    8.6473    6.1467    0.0000 C   0  0
    7.9178    5.7266    0.0000 C   0  0
    7.1884    6.1467    0.0000 C   0  0
    6.4590    5.7266    0.0000 C   0  0
    5.7294    6.1484    0.0000 C   0  0
    5.0000    5.7266    0.0000 C   0  0
   15.9419    6.8781    0.0000 O   0  0
   16.6714    5.0000    0.0000 N   0  0
   14.4829    6.8770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 20  1  6
  3 19  1  6
  5 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080058

> <Synonyms>
LMSP01080058

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080058

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N

> <MMDid>
27317

> <Molecular_Formula>
C18H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.298079

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
   17.8323    5.7008    0.0000 O   0  0
   17.1195    6.1113    0.0000 C   0  0
   16.4065    5.7008    0.0000 C   0  0  1  0  0  0
   15.6936    6.1113    0.0000 C   0  0  2  0  0  0
   14.9807    5.7008    0.0000 C   0  0
   14.2677    6.1113    0.0000 C   0  0
   13.5549    5.7008    0.0000 C   0  0
   12.8420    6.1113    0.0000 C   0  0
   12.1290    5.7008    0.0000 C   0  0
   11.4161    6.1113    0.0000 C   0  0
   10.7032    5.7008    0.0000 C   0  0
    9.9904    6.1113    0.0000 C   0  0
    9.2775    5.7008    0.0000 C   0  0
    8.5645    6.1113    0.0000 C   0  0
    7.8516    5.7008    0.0000 C   0  0
    7.1387    6.1113    0.0000 C   0  0
    6.4259    5.7008    0.0000 C   0  0
    5.7129    6.1130    0.0000 C   0  0
    5.0000    5.7008    0.0000 C   0  0
   16.1057    6.8250    0.0000 O   0  0
   16.1481    5.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 21  1  6
  4 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080059

> <Synonyms>
LMSP01080059

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080059

> <Canonical_Smiles>
CCCCCCCCCCC\C=C\C=C\[C@H](O)[C@@H](N)CO

> <MMDid>
27318

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
   17.2837   10.0613    0.0000 C   0  0  2  0  0  0
   17.2837    9.2404    0.0000 C   0  0  1  0  0  0
   17.9946    8.8300    0.0000 C   0  0  2  0  0  0
   18.7056    9.2404    0.0000 C   0  0
   18.7056   10.0613    0.0000 C   0  0
   17.9946   10.4717    0.0000 C   0  0
   18.5061    8.3184    0.0000 C   0  0
   18.5061    7.5459    0.0000 C   0  0  1  0  0  0
   19.1331    7.1840    0.0000 C   0  0
   19.1331    6.5713    0.0000 O   0  0
   17.9141    7.2041    0.0000 N   0  0
   17.9141    6.3910    0.0000 C   0  0
   18.4979    6.0540    0.0000 O   0  0
   17.1801    5.9672    0.0000 C   0  0
   16.4460    6.3910    0.0000 C   0  0
   15.7119    5.9672    0.0000 C   0  0
   14.9779    6.3910    0.0000 C   0  0
   14.2438    5.9672    0.0000 C   0  0
   13.5098    6.3910    0.0000 C   0  0
   12.7757    5.9672    0.0000 C   0  0
   12.0416    6.3910    0.0000 C   0  0
   11.3076    5.9672    0.0000 C   0  0  1  0  0  0
   10.5736    6.3910    0.0000 C   0  0
    9.8395    5.9672    0.0000 C   0  0  1  0  0  0
    9.1054    6.3910    0.0000 C   0  0
    8.2844    5.9169    0.0000 C   0  0
    7.4633    6.3910    0.0000 C   0  0
    6.6422    5.9169    0.0000 C   0  0  1  0  0  0
    5.8211    6.3910    0.0000 C   0  0
    5.0000    5.9169    0.0000 C   0  0
    8.2844    5.0396    0.0000 C   0  0
    6.6422    5.0152    0.0000 C   0  0
    9.8395    5.0000    0.0000 C   0  0
   11.3076    5.0001    0.0000 C   0  0
   16.6526    9.6047    0.0000 O   0  0
   17.5277    8.3630    0.0000 O   0  0
   19.2495    8.9263    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 28 32  1  6
 24 33  1  6
 22 34  1  6
  2 35  1  1
  1 35  1  1
  3 36  1  1
  4 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080060

> <Synonyms>
LMSP01080060

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080060

> <Canonical_Smiles>
CC[C@@H](C)\C=C(/C)\C[C@@H](C)C[C@@H](C)\C=C\C=C\C=C\C=C\C(=O)N[C@H](CO)C[C@]1(O)[C@H]2O[C@H]2C=CC1=O

> <MMDid>
27319

> <Molecular_Formula>
C31H45NO5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.329774

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   19.2045    7.3439    0.0000 C   0  0
   19.9465    6.9155    0.0000 O   0  0
   19.2045    8.0631    0.0000 O   0  0
   18.4575    6.9155    0.0000 C   0  0  2  0  0  0
   17.7098    7.3439    0.0000 C   0  0  2  0  0  0
   16.9620    6.9155    0.0000 C   0  0  1  0  0  0
   16.2145    7.3439    0.0000 C   0  0  2  0  0  0
   15.4669    6.9155    0.0000 C   0  0
   14.7192    7.3439    0.0000 C   0  0
   13.9716    6.9155    0.0000 C   0  0
   13.2240    7.3439    0.0000 C   0  0
   12.4764    6.9155    0.0000 C   0  0
   11.7288    7.3439    0.0000 C   0  0
   10.9811    6.9155    0.0000 C   0  0
   10.2335    7.3439    0.0000 C   0  0
    9.4859    6.9155    0.0000 C   0  0  1  0  0  0
    8.7382    7.3439    0.0000 C   0  0
    7.9906    6.9155    0.0000 C   0  0
    7.2430    7.3439    0.0000 C   0  0
    6.4953    6.9155    0.0000 C   0  0
    5.7477    7.3439    0.0000 C   0  0
    5.0000    6.9155    0.0000 C   0  0
   18.4575    6.2313    0.0000 N   0  0
   17.7098    8.0816    0.0000 O   0  0
   16.9620    6.2281    0.0000 O   0  0
   16.2145    8.1046    0.0000 O   0  0
    9.4859    6.2067    0.0000 O   0  0
   19.1909    5.8079    0.0000 C   0  0
   19.1909    5.0000    0.0000 N   0  0
   19.8354    6.1800    0.0000 N   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  6
  7 26  1  6
 16 27  1  6
 23 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080061

> <Synonyms>
LMSP01080061

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080061

> <Canonical_Smiles>
CCCCCC[C@@H](O)CCCCCC\C=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(=N)N)C(=O)O

> <MMDid>
27320

> <Molecular_Formula>
C21H41N3O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.299537

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   19.1550    6.1332    0.0000 C   0  0
   19.8943    5.7064    0.0000 O   0  0
   19.1550    6.8499    0.0000 O   0  0
   18.4104    5.7064    0.0000 C   0  0  2  0  0  0
   17.6653    6.1332    0.0000 C   0  0  2  0  0  0
   16.9203    5.7064    0.0000 C   0  0  1  0  0  0
   16.1753    6.1332    0.0000 C   0  0  2  0  0  0
   15.4302    5.7064    0.0000 C   0  0
   14.6852    6.1332    0.0000 C   0  0
   13.9403    5.7064    0.0000 C   0  0
   13.1952    6.1332    0.0000 C   0  0
   12.4502    5.7064    0.0000 C   0  0
   11.7052    6.1332    0.0000 C   0  0
   10.9601    5.7064    0.0000 C   0  0
   10.2152    6.1332    0.0000 C   0  0
    9.4701    5.7064    0.0000 C   0  0  1  0  0  0
    8.7251    6.1332    0.0000 C   0  0
    7.9802    5.7064    0.0000 C   0  0
    7.2351    6.1332    0.0000 C   0  0
    6.4900    5.7064    0.0000 C   0  0
    5.7451    6.1332    0.0000 C   0  0
    5.0000    5.7064    0.0000 C   0  0
   18.4104    5.0246    0.0000 N   0  0
   17.6653    6.8682    0.0000 O   0  0
   16.9203    5.0214    0.0000 O   0  0
   16.1753    6.8912    0.0000 O   0  0
    9.4701    5.0000    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  6
  7 26  1  6
 16 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080062

> <Synonyms>
LMSP01080062

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080062

> <Canonical_Smiles>
CCCCCC[C@@H](O)CCCCCC\C=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](N)C(=O)O

> <MMDid>
27321

> <Molecular_Formula>
C20H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.277739

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   19.0163    6.1048    0.0000 C   0  0
   19.7484    5.6821    0.0000 O   0  0
   19.0163    6.8145    0.0000 O   0  0
   18.2791    5.6821    0.0000 C   0  0  2  0  0  0
   17.5413    6.1048    0.0000 C   0  0  2  0  0  0
   16.8035    5.6821    0.0000 C   0  0  1  0  0  0
   16.0659    6.1048    0.0000 C   0  0  2  0  0  0
   15.3281    5.6821    0.0000 C   0  0
   14.5903    6.1048    0.0000 C   0  0
   13.8527    5.6821    0.0000 C   0  0
   13.1150    6.1048    0.0000 C   0  0
   12.3772    5.6821    0.0000 C   0  0
   11.6395    6.1048    0.0000 C   0  0
   10.9018    5.6821    0.0000 C   0  0
   10.1641    6.1048    0.0000 C   0  0
    9.4263    5.6821    0.0000 C   0  0  1  0  0  0
    8.6887    6.1048    0.0000 C   0  0
    7.9510    5.6821    0.0000 C   0  0
    7.2132    6.1048    0.0000 C   0  0
    6.4754    5.6821    0.0000 C   0  0
    5.7378    6.1048    0.0000 C   0  0
    5.0000    5.6821    0.0000 C   0  0
   18.2791    5.0000    0.0000 N   0  0
   17.5413    6.9386    0.0000 O   0  0
   16.8035    5.0041    0.0000 O   0  0
   16.0445    6.9075    0.0000 O   0  0
    9.4263    5.0251    0.0000 O   0  0
   15.2011    7.3945    0.0000 C   0  0
   14.4439    6.9572    0.0000 C   0  0
   15.2011    8.1086    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  6
  7 26  1  6
 16 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080063

> <Synonyms>
LMSP01080063

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080063

> <Canonical_Smiles>
CCCCCC[C@@H](O)CCCCCC\C=C\[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](N)C(=O)O

> <MMDid>
27322

> <Molecular_Formula>
C22H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.288304

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
   19.3420    7.3050    0.0000 C   0  0
   20.0912    6.8726    0.0000 O   0  0
   19.3420    8.0960    0.0000 O   0  0
   18.5877    6.8726    0.0000 C   0  0  2  0  0  0
   17.8327    7.3050    0.0000 C   0  0  2  0  0  0
   17.0778    6.8726    0.0000 C   0  0  1  0  0  0
   16.3230    7.3050    0.0000 C   0  0  2  0  0  0
   15.5681    6.8726    0.0000 C   0  0
   14.8132    7.3050    0.0000 C   0  0
   14.0585    6.8726    0.0000 C   0  0
   13.3036    7.3050    0.0000 C   0  0
   12.5486    6.8726    0.0000 C   0  0
   11.7938    7.3050    0.0000 C   0  0
   11.0389    6.8726    0.0000 C   0  0
   10.2841    7.3050    0.0000 C   0  0
    9.5292    6.8726    0.0000 C   0  0  1  0  0  0
    8.7744    7.3050    0.0000 C   0  0
    8.0196    6.8726    0.0000 C   0  0
    7.2646    7.3050    0.0000 C   0  0
    6.5097    6.8726    0.0000 C   0  0
    5.7549    7.3050    0.0000 C   0  0
    5.0000    6.8726    0.0000 C   0  0
   18.4438    6.2224    0.0000 N   0  0
   17.8327    8.0714    0.0000 O   0  0
   17.0778    6.2218    0.0000 O   0  0
   16.3230    8.0059    0.0000 O   0  0
    9.5292    6.2005    0.0000 O   0  0
   19.0858    5.5511    0.0000 C   0  0
   18.5347    5.0000    0.0000 C   0  0
   19.6618    5.5511    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  1
  5 24  1  6
  6 25  1  6
  7 26  1  6
 16 27  1  6
 23 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080064

> <Synonyms>
LMSP01080064

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080064

> <Canonical_Smiles>
CCCCCC[C@@H](O)CCCCCC\C=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)C)C(=O)O

> <MMDid>
27323

> <Molecular_Formula>
C22H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.288304

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
   19.3970    6.2182    0.0000 C   0  0
   20.1490    5.7842    0.0000 O   0  0
   18.6398    5.7842    0.0000 C   0  0  2  0  0  0
   17.8819    6.2182    0.0000 C   0  0  2  0  0  0
   17.1241    5.7842    0.0000 C   0  0  1  0  0  0
   16.3664    6.2182    0.0000 C   0  0  2  0  0  0
   15.6086    5.7842    0.0000 C   0  0
   14.8508    6.2182    0.0000 C   0  0
   14.0932    5.7842    0.0000 C   0  0
   13.3354    6.2182    0.0000 C   0  0
   12.5776    5.7842    0.0000 C   0  0
   11.8199    6.2182    0.0000 C   0  0
   11.0621    5.7842    0.0000 C   0  0
   10.3044    6.2182    0.0000 C   0  0
    9.5465    5.7842    0.0000 C   0  0
    8.7888    6.2182    0.0000 C   0  0
    8.0311    5.7842    0.0000 C   0  0
    7.2733    6.2182    0.0000 C   0  0
    6.5155    5.7842    0.0000 C   0  0
    5.7578    6.2182    0.0000 C   0  0
    5.0000    5.7842    0.0000 C   0  0
   18.2369    5.0864    0.0000 N   0  0
   17.8819    6.8782    0.0000 O   0  0
   17.1241    5.0658    0.0000 O   0  0
   16.3664    6.9001    0.0000 O   0  0
    9.5465    5.0864    0.0000 O   0  0
   19.2225    5.2172    0.0000 C   0  0
   19.7622    5.0000    0.0000 O   0  0
   19.3970    6.9000    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  1
  4 23  1  6
  5 24  1  6
  6 25  1  6
 15 26  2  0
  3 27  1  6
 27 28  1  0
  1 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080065

> <Synonyms>
LMSP01080065

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080065

> <Canonical_Smiles>
CCCCCCC(=O)CCCCCC\C=C\[C@H](O)[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O

> <MMDid>
27324

> <Molecular_Formula>
C21H39NO7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.272654

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   19.4758    6.0931    0.0000 C   0  0
   20.2319    5.6566    0.0000 O   0  0
   18.7143    5.6566    0.0000 C   0  0  2  0  0  0
   17.9524    6.0931    0.0000 C   0  0  2  0  0  0
   17.1904    5.6566    0.0000 C   0  0  1  0  0  0
   16.4286    6.0931    0.0000 C   0  0  2  0  0  0
   15.6666    5.6566    0.0000 C   0  0
   14.9047    6.0931    0.0000 C   0  0
   14.1429    5.6566    0.0000 C   0  0
   13.3810    6.0931    0.0000 C   0  0
   12.6190    5.6566    0.0000 C   0  0
   11.8572    6.0931    0.0000 C   0  0
   11.0952    5.6566    0.0000 C   0  0
   10.3334    6.0931    0.0000 C   0  0
    9.5714    5.6566    0.0000 C   0  0
    8.8096    6.0931    0.0000 C   0  0
    8.0477    5.6566    0.0000 C   0  0
    7.2858    6.0931    0.0000 C   0  0
    6.5238    5.6566    0.0000 C   0  0
    5.7620    6.0931    0.0000 C   0  0
    5.0000    5.6566    0.0000 C   0  0
   18.3982    5.1092    0.0000 N   0  0
   17.9524    6.8038    0.0000 O   0  0
   17.1904    5.0000    0.0000 O   0  0
   16.4286    6.8232    0.0000 O   0  0
    9.5714    5.0187    0.0000 O   0  0
   19.1362    5.2347    0.0000 C   0  0
   19.4758    6.8479    0.0000 O   0  0
  2  1  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  1
  4 23  1  6
  5 24  1  6
  6 25  1  6
 15 26  2  0
  3 27  1  6
  1 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP01080066

> <Synonyms>
LMSP01080066

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP01080066

> <Canonical_Smiles>
CCCCCCC(=O)CCCCCC\C=C\[C@H](O)[C@@H](O)[C@H](O)[C@](C)(N)C(=O)O

> <MMDid>
27325

> <Molecular_Formula>
C21H39NO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.277739

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
   16.9238    6.9575    0.0000 C   0  0  1  0  0  0
   16.2114    7.3677    0.0000 C   0  0  1  0  0  0
   15.4988    6.9575    0.0000 C   0  0
   16.5120    6.2450    0.0000 N   0  0
   17.6366    7.3689    0.0000 C   0  0
   18.3492    6.9575    0.0000 O   0  0
   15.7657    5.8239    0.0000 C   0  0
   15.7657    5.0000    0.0000 O   0  0
   15.0532    6.2356    0.0000 C   0  0
   16.5993    8.0394    0.0000 O   0  0
   14.3355    5.8239    0.0000 C   0  0
   13.6174    6.2356    0.0000 C   0  0
   12.8993    5.8239    0.0000 C   0  0
   12.1812    6.2356    0.0000 C   0  0
   11.4631    5.8239    0.0000 C   0  0
   10.7449    6.2356    0.0000 C   0  0
   10.0268    5.8239    0.0000 C   0  0
    9.3087    6.2356    0.0000 C   0  0
    8.5906    5.8239    0.0000 C   0  0
    7.8725    6.2356    0.0000 C   0  0
    7.1544    5.8239    0.0000 C   0  0
    6.4362    6.2356    0.0000 C   0  0
    5.7181    5.8239    0.0000 C   0  0
    5.0000    6.2356    0.0000 C   0  0
   14.7804    7.3676    0.0000 C   0  0
   14.0622    6.9575    0.0000 C   0  0
   13.3441    7.3676    0.0000 C   0  0
   12.6260    6.9575    0.0000 C   0  0
   11.9079    7.3676    0.0000 C   0  0
   11.1898    6.9575    0.0000 C   0  0
   10.4717    7.3676    0.0000 C   0  0
    9.7535    6.9575    0.0000 C   0  0
    9.0354    7.3676    0.0000 C   0  0
    8.3173    6.9575    0.0000 C   0  0
    7.5992    7.3676    0.0000 C   0  0
    6.8811    6.9575    0.0000 C   0  0
    6.1630    7.3676    0.0000 C   0  0
    5.4448    6.9575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020001

> <Synonyms>
LMSP02020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020001

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC

> <MMDid>
27326

> <Molecular_Formula>
C34H69NO3

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.527744

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   18.3579    6.9572    0.0000 C   0  0  1  0  0  0
   17.6456    7.3673    0.0000 C   0  0  1  0  0  0
   16.9331    6.9572    0.0000 C   0  0
   17.9462    6.2448    0.0000 N   0  0
   19.0705    7.3685    0.0000 C   0  0
   19.7831    6.9572    0.0000 O   0  0
   17.1999    5.8238    0.0000 C   0  0
   17.1999    5.0000    0.0000 O   0  0
   16.4876    6.2354    0.0000 C   0  0
   18.0334    8.0389    0.0000 O   0  0
   15.7700    5.8238    0.0000 C   0  0
   15.0520    6.2354    0.0000 C   0  0
   14.3340    5.8238    0.0000 C   0  0
   13.6160    6.2354    0.0000 C   0  0
   12.8980    5.8238    0.0000 C   0  0
   12.1800    6.2354    0.0000 C   0  0
   11.4620    5.8238    0.0000 C   0  0
   10.7440    6.2354    0.0000 C   0  0
   10.0260    5.8238    0.0000 C   0  0
    9.3080    6.2354    0.0000 C   0  0
    8.5900    5.8238    0.0000 C   0  0
    7.8720    6.2354    0.0000 C   0  0
    7.1540    5.8238    0.0000 C   0  0
    6.4360    6.2354    0.0000 C   0  0
    5.7180    5.8238    0.0000 C   0  0
    5.0000    6.2354    0.0000 C   0  0
   16.2148    7.3672    0.0000 C   0  0
   15.4968    6.9572    0.0000 C   0  0
   14.7788    7.3672    0.0000 C   0  0
   14.0608    6.9572    0.0000 C   0  0
   13.3428    7.3672    0.0000 C   0  0
   12.6248    6.9572    0.0000 C   0  0
   11.9068    7.3672    0.0000 C   0  0
   11.1888    6.9572    0.0000 C   0  0
   10.4708    7.3672    0.0000 C   0  0
    9.7528    6.9572    0.0000 C   0  0
    9.0348    7.3672    0.0000 C   0  0
    8.3168    6.9572    0.0000 C   0  0
    7.5988    7.3672    0.0000 C   0  0
    6.8808    6.9572    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020008

> <Synonyms>
LMSP02020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27327

> <Molecular_Formula>
C36H73NO3

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.559044

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   19.7918    6.9569    0.0000 C   0  0  1  0  0  0
   19.0796    7.3670    0.0000 C   0  0  1  0  0  0
   18.3671    6.9569    0.0000 C   0  0
   19.3801    6.2447    0.0000 N   0  0
   20.5043    7.3682    0.0000 C   0  0
   21.2167    6.9569    0.0000 O   0  0
   18.6340    5.8237    0.0000 C   0  0
   18.6340    5.0000    0.0000 O   0  0
   17.9217    6.2352    0.0000 C   0  0
   19.4673    8.0385    0.0000 O   0  0
   17.2043    5.8237    0.0000 C   0  0
   16.4864    6.2352    0.0000 C   0  0
   15.7685    5.8237    0.0000 C   0  0
   15.0506    6.2352    0.0000 C   0  0
   14.3327    5.8237    0.0000 C   0  0
   13.6148    6.2352    0.0000 C   0  0
   12.8969    5.8237    0.0000 C   0  0
   12.1790    6.2352    0.0000 C   0  0
   11.4611    5.8237    0.0000 C   0  0
   10.7432    6.2352    0.0000 C   0  0
   10.0253    5.8237    0.0000 C   0  0
    9.3074    6.2352    0.0000 C   0  0
    8.5895    5.8237    0.0000 C   0  0
    7.8716    6.2352    0.0000 C   0  0
    7.1537    5.8237    0.0000 C   0  0
    6.4358    6.2352    0.0000 C   0  0
    5.7179    5.8237    0.0000 C   0  0
    5.0000    6.2352    0.0000 C   0  0
   17.6489    7.3669    0.0000 C   0  0
   16.9310    6.9569    0.0000 C   0  0
   16.2132    7.3669    0.0000 C   0  0
   15.4953    6.9569    0.0000 C   0  0
   14.7774    7.3669    0.0000 C   0  0
   14.0595    6.9569    0.0000 C   0  0
   13.3416    7.3669    0.0000 C   0  0
   12.6237    6.9569    0.0000 C   0  0
   11.9058    7.3669    0.0000 C   0  0
   11.1879    6.9569    0.0000 C   0  0
   10.4700    7.3669    0.0000 C   0  0
    9.7521    6.9569    0.0000 C   0  0
    9.0342    7.3669    0.0000 C   0  0
    8.3163    6.9569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020009

> <Synonyms>
LMSP02020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27328

> <Molecular_Formula>
C38H77NO3

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.590344

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   21.2254    6.9566    0.0000 C   0  0  1  0  0  0
   20.5133    7.3667    0.0000 C   0  0  1  0  0  0
   19.8010    6.9566    0.0000 C   0  0
   20.8138    6.2445    0.0000 N   0  0
   21.9378    7.3678    0.0000 C   0  0
   22.6501    6.9566    0.0000 O   0  0
   20.0678    5.8236    0.0000 C   0  0
   20.0678    5.0000    0.0000 O   0  0
   19.3556    6.2350    0.0000 C   0  0
   20.9010    8.0381    0.0000 O   0  0
   18.6382    5.8236    0.0000 C   0  0
   17.9204    6.2350    0.0000 C   0  0
   17.2026    5.8236    0.0000 C   0  0
   16.4848    6.2350    0.0000 C   0  0
   15.7670    5.8236    0.0000 C   0  0
   15.0492    6.2350    0.0000 C   0  0
   14.3314    5.8236    0.0000 C   0  0
   13.6136    6.2350    0.0000 C   0  0
   12.8958    5.8236    0.0000 C   0  0
   12.1780    6.2350    0.0000 C   0  0
   11.4602    5.8236    0.0000 C   0  0
   10.7424    6.2350    0.0000 C   0  0
   10.0246    5.8236    0.0000 C   0  0
    9.3068    6.2350    0.0000 C   0  0
    8.5890    5.8236    0.0000 C   0  0
    7.8712    6.2350    0.0000 C   0  0
    7.1534    5.8236    0.0000 C   0  0
    6.4356    6.2350    0.0000 C   0  0
    5.7178    5.8236    0.0000 C   0  0
    5.0000    6.2350    0.0000 C   0  0
   19.0829    7.3666    0.0000 C   0  0
   18.3651    6.9566    0.0000 C   0  0
   17.6473    7.3666    0.0000 C   0  0
   16.9295    6.9566    0.0000 C   0  0
   16.2117    7.3666    0.0000 C   0  0
   15.4939    6.9566    0.0000 C   0  0
   14.7761    7.3666    0.0000 C   0  0
   14.0583    6.9566    0.0000 C   0  0
   13.3405    7.3666    0.0000 C   0  0
   12.6227    6.9566    0.0000 C   0  0
   11.9049    7.3666    0.0000 C   0  0
   11.1871    6.9566    0.0000 C   0  0
   10.4692    7.3666    0.0000 C   0  0
    9.7514    6.9566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020010

> <Synonyms>
LMSP02020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27329

> <Molecular_Formula>
C40H81NO3

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.621644

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   22.7089    6.9619    0.0000 C   0  0  1  0  0  0
   21.9948    7.3731    0.0000 C   0  0  1  0  0  0
   21.2806    6.9619    0.0000 C   0  0
   22.2961    6.2479    0.0000 N   0  0
   23.4232    7.3743    0.0000 C   0  0
   24.1375    6.9619    0.0000 O   0  0
   21.5481    5.8258    0.0000 C   0  0
   21.5481    5.0000    0.0000 O   0  0
   20.8340    6.2384    0.0000 C   0  0
   22.3836    8.0463    0.0000 O   0  0
   20.1147    5.8258    0.0000 C   0  0
   19.3950    6.2384    0.0000 C   0  0
   18.6752    5.8258    0.0000 C   0  0
   17.9555    6.2384    0.0000 C   0  0
   17.2357    5.8258    0.0000 C   0  0
   16.5160    6.2384    0.0000 C   0  0
   15.7962    5.8258    0.0000 C   0  0
   15.0765    6.2384    0.0000 C   0  0
   14.3567    5.8258    0.0000 C   0  0
   13.6370    6.2384    0.0000 C   0  0
   12.9172    5.8258    0.0000 C   0  0
   12.1975    6.2384    0.0000 C   0  0
   11.4777    5.8258    0.0000 C   0  0
   10.7580    5.8258    0.0000 C   0  0
   10.0382    6.2384    0.0000 C   0  0
    9.3185    5.8258    0.0000 C   0  0
    8.5987    6.2384    0.0000 C   0  0
    7.8790    5.8258    0.0000 C   0  0
    7.1592    6.2384    0.0000 C   0  0
    6.4395    5.8258    0.0000 C   0  0
    5.7197    6.2384    0.0000 C   0  0
    5.0000    5.8258    0.0000 C   0  0
   20.5605    7.3730    0.0000 C   0  0
   19.8408    6.9619    0.0000 C   0  0
   19.1210    7.3730    0.0000 C   0  0
   18.4013    6.9619    0.0000 C   0  0
   17.6816    7.3730    0.0000 C   0  0
   16.9618    6.9619    0.0000 C   0  0
   16.2421    7.3730    0.0000 C   0  0
   15.5223    6.9619    0.0000 C   0  0
   14.8026    7.3730    0.0000 C   0  0
   14.0828    6.9619    0.0000 C   0  0
   13.3631    7.3730    0.0000 C   0  0
   12.6433    6.9619    0.0000 C   0  0
   11.9236    7.3730    0.0000 C   0  0
   11.2038    6.9619    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020011

> <Synonyms>
LMSP02020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020011

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27330

> <Molecular_Formula>
C42H83NO3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.637294

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   22.6589    6.9564    0.0000 C   0  0  1  0  0  0
   21.9468    7.3664    0.0000 C   0  0  1  0  0  0
   21.2346    6.9564    0.0000 C   0  0
   22.2473    6.2443    0.0000 N   0  0
   23.3712    7.3676    0.0000 C   0  0
   24.0834    6.9564    0.0000 O   0  0
   21.5013    5.8235    0.0000 C   0  0
   21.5013    5.0000    0.0000 O   0  0
   20.7893    6.2349    0.0000 C   0  0
   22.3345    8.0377    0.0000 O   0  0
   20.0720    5.8235    0.0000 C   0  0
   19.3543    6.2349    0.0000 C   0  0
   18.6366    5.8235    0.0000 C   0  0
   17.9189    6.2349    0.0000 C   0  0
   17.2011    5.8235    0.0000 C   0  0
   16.4834    6.2349    0.0000 C   0  0
   15.7657    5.8235    0.0000 C   0  0
   15.0480    6.2349    0.0000 C   0  0
   14.3303    5.8235    0.0000 C   0  0
   13.6126    6.2349    0.0000 C   0  0
   12.8949    5.8235    0.0000 C   0  0
   12.1771    6.2349    0.0000 C   0  0
   11.4594    5.8235    0.0000 C   0  0
   10.7417    6.2349    0.0000 C   0  0
   10.0240    5.8235    0.0000 C   0  0
    9.3063    6.2349    0.0000 C   0  0
    8.5886    5.8235    0.0000 C   0  0
    7.8709    6.2349    0.0000 C   0  0
    7.1531    5.8235    0.0000 C   0  0
    6.4354    6.2349    0.0000 C   0  0
    5.7177    5.8235    0.0000 C   0  0
    5.0000    6.2349    0.0000 C   0  0
   20.5166    7.3663    0.0000 C   0  0
   19.7989    6.9564    0.0000 C   0  0
   19.0812    7.3663    0.0000 C   0  0
   18.3634    6.9564    0.0000 C   0  0
   17.6457    7.3663    0.0000 C   0  0
   16.9280    6.9564    0.0000 C   0  0
   16.2103    7.3663    0.0000 C   0  0
   15.4926    6.9564    0.0000 C   0  0
   14.7749    7.3663    0.0000 C   0  0
   14.0572    6.9564    0.0000 C   0  0
   13.3394    7.3663    0.0000 C   0  0
   12.6217    6.9564    0.0000 C   0  0
   11.9040    7.3663    0.0000 C   0  0
   11.1863    6.9564    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020012

> <Synonyms>
LMSP02020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020012

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27331

> <Molecular_Formula>
C42H85NO3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.652944

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   23.6115    6.9069    0.0000 C   0  0  1  0  0  0
   22.9174    7.3065    0.0000 C   0  0  1  0  0  0
   22.2232    6.9069    0.0000 C   0  0
   23.2103    6.2129    0.0000 N   0  0
   24.3058    7.3077    0.0000 C   0  0
   25.0000    6.9069    0.0000 O   0  0
   22.4832    5.8027    0.0000 C   0  0
   22.4832    5.0000    0.0000 O   0  0
   21.7892    6.2036    0.0000 C   0  0
   23.2953    7.9609    0.0000 O   0  0
   21.0900    5.8027    0.0000 C   0  0
   20.3904    6.2036    0.0000 C   0  0
   19.6909    5.8027    0.0000 C   0  0
   18.9913    6.2036    0.0000 C   0  0
   18.2917    5.8027    0.0000 C   0  0
   17.5922    6.2036    0.0000 C   0  0
   16.8926    5.8027    0.0000 C   0  0
   16.1931    6.2036    0.0000 C   0  0
   15.4935    5.8027    0.0000 C   0  0
   14.7939    6.2036    0.0000 C   0  0
   14.0944    5.8027    0.0000 C   0  0
   13.3948    6.2036    0.0000 C   0  0
   12.6952    5.8027    0.0000 C   0  0
   11.9957    6.2036    0.0000 C   0  0
   11.2961    5.8027    0.0000 C   0  0
   10.5965    5.8027    0.0000 C   0  0
    9.8970    6.2036    0.0000 C   0  0
    9.1974    5.8027    0.0000 C   0  0
    8.4978    6.2036    0.0000 C   0  0
    7.7983    5.8027    0.0000 C   0  0
    7.0987    6.2036    0.0000 C   0  0
    6.3991    5.8027    0.0000 C   0  0
    5.6996    6.2036    0.0000 C   0  0
    5.0000    5.8027    0.0000 C   0  0
   21.5234    7.3064    0.0000 C   0  0
   20.8238    6.9069    0.0000 C   0  0
   20.1242    7.3064    0.0000 C   0  0
   19.4247    6.9069    0.0000 C   0  0
   18.7251    7.3064    0.0000 C   0  0
   18.0255    6.9069    0.0000 C   0  0
   17.3260    7.3064    0.0000 C   0  0
   16.6264    6.9069    0.0000 C   0  0
   15.9268    7.3064    0.0000 C   0  0
   15.2273    6.9069    0.0000 C   0  0
   14.5277    7.3064    0.0000 C   0  0
   13.8281    6.9069    0.0000 C   0  0
   13.1286    7.3064    0.0000 C   0  0
   12.4290    6.9069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020013

> <Synonyms>
LMSP02020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020013

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27332

> <Molecular_Formula>
C44H87NO3

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.668594

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
   23.6115    6.9069    0.0000 C   0  0  1  0  0  0
   22.9174    7.3065    0.0000 C   0  0  1  0  0  0
   22.2232    6.9069    0.0000 C   0  0
   23.2103    6.2129    0.0000 N   0  0
   24.3058    7.3077    0.0000 C   0  0
   25.0000    6.9069    0.0000 O   0  0
   22.4832    5.8027    0.0000 C   0  0
   22.4832    5.0000    0.0000 O   0  0
   21.7892    6.2036    0.0000 C   0  0
   23.2953    7.9609    0.0000 O   0  0
   21.0900    5.8027    0.0000 C   0  0
   20.3904    6.2036    0.0000 C   0  0
   19.6909    5.8027    0.0000 C   0  0
   18.9913    6.2036    0.0000 C   0  0
   18.2917    5.8027    0.0000 C   0  0
   17.5922    6.2036    0.0000 C   0  0
   16.8926    5.8027    0.0000 C   0  0
   16.1931    6.2036    0.0000 C   0  0
   15.4935    5.8027    0.0000 C   0  0
   14.7939    6.2036    0.0000 C   0  0
   14.0944    5.8027    0.0000 C   0  0
   13.3948    6.2036    0.0000 C   0  0
   12.6952    5.8027    0.0000 C   0  0
   11.9957    6.2036    0.0000 C   0  0
   11.2961    5.8027    0.0000 C   0  0
   10.5965    6.2036    0.0000 C   0  0
    9.8970    5.8027    0.0000 C   0  0
    9.1974    6.2036    0.0000 C   0  0
    8.4978    5.8027    0.0000 C   0  0
    7.7983    6.2036    0.0000 C   0  0
    7.0987    5.8027    0.0000 C   0  0
    6.3991    6.2036    0.0000 C   0  0
    5.6996    5.8027    0.0000 C   0  0
    5.0000    6.2036    0.0000 C   0  0
   21.5234    7.3064    0.0000 C   0  0
   20.8238    6.9069    0.0000 C   0  0
   20.1242    7.3064    0.0000 C   0  0
   19.4247    6.9069    0.0000 C   0  0
   18.7251    7.3064    0.0000 C   0  0
   18.0255    6.9069    0.0000 C   0  0
   17.3260    7.3064    0.0000 C   0  0
   16.6264    6.9069    0.0000 C   0  0
   15.9268    7.3064    0.0000 C   0  0
   15.2273    6.9069    0.0000 C   0  0
   14.5277    7.3064    0.0000 C   0  0
   13.8281    6.9069    0.0000 C   0  0
   13.1286    7.3064    0.0000 C   0  0
   12.4290    6.9069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020014

> <Synonyms>
LMSP02020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27333

> <Molecular_Formula>
C44H89NO3

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.684244

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
   18.4011    6.9634    0.0000 C   0  0  1  0  0  0
   17.6867    7.3750    0.0000 C   0  0  1  0  0  0
   16.9717    6.9634    0.0000 C   0  0
   17.9881    6.2488    0.0000 N   0  0
   19.1160    7.3762    0.0000 C   0  0
   19.8309    6.9634    0.0000 O   0  0
   17.2394    5.8264    0.0000 C   0  0
   17.2394    5.0000    0.0000 O   0  0
   16.5248    6.2393    0.0000 C   0  0
   18.0756    8.0487    0.0000 O   0  0
   15.8049    5.8264    0.0000 C   0  0
   15.0846    6.2393    0.0000 C   0  0
   14.3643    5.8264    0.0000 C   0  0
   13.6440    6.2393    0.0000 C   0  0
   12.9236    5.8264    0.0000 C   0  0
   12.2033    6.2393    0.0000 C   0  0
   11.4830    5.8264    0.0000 C   0  0
   10.7627    5.8264    0.0000 C   0  0
   10.0423    6.2393    0.0000 C   0  0
    9.3220    5.8264    0.0000 C   0  0
    8.6017    6.2393    0.0000 C   0  0
    7.8814    5.8264    0.0000 C   0  0
    7.1610    6.2393    0.0000 C   0  0
    6.4406    5.8264    0.0000 C   0  0
    5.7203    6.2393    0.0000 C   0  0
    5.0000    5.8264    0.0000 C   0  0
   16.2510    7.3749    0.0000 C   0  0
   15.5307    6.9634    0.0000 C   0  0
   14.8104    7.3749    0.0000 C   0  0
   14.0901    6.9634    0.0000 C   0  0
   13.3698    7.3749    0.0000 C   0  0
   12.6494    6.9634    0.0000 C   0  0
   11.9290    7.3749    0.0000 C   0  0
   11.2087    6.9634    0.0000 C   0  0
   10.4884    7.3749    0.0000 C   0  0
    9.7682    6.9634    0.0000 C   0  0
    9.0478    7.3749    0.0000 C   0  0
    8.3275    6.9634    0.0000 C   0  0
    7.6073    7.3749    0.0000 C   0  0
    6.8870    6.9634    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02020015

> <Synonyms>
LMSP02020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02020015

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
27334

> <Molecular_Formula>
C36H71NO3

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.543394

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
   18.8630    7.0608    0.0000 O   0  0
   18.1928    7.4467    0.0000 C   0  0
   17.5225    7.0608    0.0000 C   0  0  1  0  0  0
   16.8522    7.4467    0.0000 C   0  0  1  0  0  0
   16.1818    7.0608    0.0000 C   0  0  1  0  0  0
   15.5117    7.4467    0.0000 C   0  0
   16.9957    6.1516    0.0000 N   0  0
   14.8414    7.0608    0.0000 C   0  0
   14.1711    7.4467    0.0000 C   0  0
   13.5009    7.0608    0.0000 C   0  0
   12.8306    7.4467    0.0000 C   0  0
   12.1603    7.0608    0.0000 C   0  0
   11.4902    7.4467    0.0000 C   0  0
   10.8199    7.0608    0.0000 C   0  0
   10.1495    7.4467    0.0000 C   0  0
    9.4792    7.0608    0.0000 C   0  0
    8.8090    7.4467    0.0000 C   0  0
    8.1389    7.0608    0.0000 C   0  0
    7.4685    7.4482    0.0000 C   0  0
    6.7983    7.0608    0.0000 C   0  0
   17.2396    8.1176    0.0000 O   0  0
   16.3199    5.7528    0.0000 C   0  0
   15.5699    6.1858    0.0000 C   0  0
   14.8202    5.7528    0.0000 C   0  0
   14.0704    6.1858    0.0000 C   0  0
   13.3205    5.7528    0.0000 C   0  0
   12.5707    6.1858    0.0000 C   0  0
   11.8208    5.7528    0.0000 C   0  0
   11.0710    6.1858    0.0000 C   0  0
   10.3211    5.7528    0.0000 C   0  0
    9.5713    6.1858    0.0000 C   0  0
    8.8216    5.7528    0.0000 C   0  0
    8.0716    6.1858    0.0000 C   0  0
    7.3219    5.7528    0.0000 C   0  0
    6.5719    6.1858    0.0000 C   0  0
   16.3199    5.0000    0.0000 O   0  0
   16.1818    6.4486    0.0000 O   0  0
    5.7860    5.7320    0.0000 C   0  0
    5.0000    6.1858    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3  7  1  6
  4 21  1  1
  7 22  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 22 36  2  0
  5 37  1  6
 35 38  1  0
 38 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02030001

> <Synonyms>
LMSP02030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02030001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <MMDid>
27335

> <Molecular_Formula>
C34H69NO4

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.522659

$$$$

  SciTegic01210910592D

 39 37  0  0  0  0            999 V2000
   19.1300    6.8371    0.0000 O   0  5
   18.4129    7.1292    0.0000 P   0  0
   18.0659    6.5275    0.0000 O   0  0
   17.2515    6.8502    0.0000 O   0  0
   16.5710    7.2421    0.0000 C   0  0
   15.8904    6.8502    0.0000 C   0  0  1  0  0  0
   15.2096    7.2421    0.0000 C   0  0  1  0  0  0
   14.5291    6.8502    0.0000 C   0  0
   13.8483    7.2421    0.0000 C   0  0
   15.4968    6.1696    0.0000 N   0  0
   13.1677    6.8502    0.0000 C   0  0
   12.4871    7.2421    0.0000 C   0  0
   11.8064    6.8502    0.0000 C   0  0
   11.1258    7.2421    0.0000 C   0  0
   10.4451    6.8502    0.0000 C   0  0
    9.7645    7.2421    0.0000 C   0  0
    9.0839    6.8502    0.0000 C   0  0
    8.4032    7.2421    0.0000 C   0  0
    7.7225    6.8502    0.0000 C   0  0
    7.0419    7.2421    0.0000 C   0  0
    6.3613    6.8502    0.0000 C   0  0
    5.6807    7.2436    0.0000 C   0  0
    5.0000    6.8502    0.0000 C   0  0
   15.6030    7.9233    0.0000 O   0  0
   14.8106    5.7646    0.0000 C   0  0
   14.0492    6.2041    0.0000 C   0  0
   13.2877    5.7646    0.0000 C   0  0
   12.5262    6.2041    0.0000 C   0  0
   11.7648    5.7646    0.0000 C   0  0
   11.0033    6.2041    0.0000 C   0  0
   10.2419    5.7646    0.0000 C   0  0
    9.4804    6.2041    0.0000 C   0  0
    8.7190    5.7646    0.0000 C   0  0
    7.9575    6.2041    0.0000 C   0  0
    7.1961    5.7646    0.0000 C   0  0
    6.4346    6.2041    0.0000 C   0  0
   14.8106    5.0000    0.0000 O   0  0
   18.4129    7.8813    0.0000 O   0  0
   19.1139    5.6691    0.0000 N   0  3
  2  1  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6 10  1  6
  7 24  1  1
 10 25  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 25 37  2  0
  4  2  1  0
  2 38  2  0
M  CHG  2   1  -1  39   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02050001

> <Synonyms>
LMSP02050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02050001

> <Canonical_Smiles>
[NH4+].CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)[O-])NC(=O)CCCCCCCCCCC

> <MMDid>
27336

> <Molecular_Formula>
C30H63N2O6P

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.442375

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   21.9420    6.8768    0.0000 C   0  0  1  0  0  0
   21.2588    7.2702    0.0000 C   0  0  1  0  0  0
   20.5756    6.8768    0.0000 C   0  0
   21.5470    6.1938    0.0000 N   0  0
   22.6253    7.2714    0.0000 C   0  0
   23.3086    6.8768    0.0000 O   0  0
   25.0000    6.8603    0.0000 O   0  0
   24.2807    7.1533    0.0000 P   0  0
   23.9328    6.5500    0.0000 O   0  0
   24.2807    7.8727    0.0000 O   0  0
   20.8315    5.7899    0.0000 C   0  0
   20.8315    5.0000    0.0000 O   0  0
   20.1484    6.1847    0.0000 C   0  0
   21.6307    7.9143    0.0000 O   0  0
   19.4596    5.7899    0.0000 C   0  0
   18.7710    6.1847    0.0000 C   0  0
   18.0825    5.7899    0.0000 C   0  0
   17.3939    6.1847    0.0000 C   0  0
   16.7054    5.7899    0.0000 C   0  0
   16.0168    6.1847    0.0000 C   0  0
   15.3282    5.7899    0.0000 C   0  0
   14.6396    6.1847    0.0000 C   0  0
   13.9511    5.7899    0.0000 C   0  0
   13.2625    6.1847    0.0000 C   0  0
   12.5740    5.7899    0.0000 C   0  0
   11.8854    6.1847    0.0000 C   0  0
   11.1969    5.7899    0.0000 C   0  0
   10.5083    6.1847    0.0000 C   0  0
    9.8198    5.7899    0.0000 C   0  0
    9.1312    6.1847    0.0000 C   0  0
    8.4427    5.7899    0.0000 C   0  0
    7.7541    6.1847    0.0000 C   0  0
    7.0657    5.7899    0.0000 C   0  0
    6.3770    6.1847    0.0000 C   0  0
    5.6884    5.7899    0.0000 C   0  0
    5.0000    6.1847    0.0000 C   0  0
   19.8869    7.2701    0.0000 C   0  0
   19.1985    6.8768    0.0000 C   0  0
   18.5099    7.2701    0.0000 C   0  0
   17.8213    6.8768    0.0000 C   0  0
   17.1328    7.2701    0.0000 C   0  0
   16.4443    6.8768    0.0000 C   0  0
   15.7556    7.2701    0.0000 C   0  0
   15.0672    6.8768    0.0000 C   0  0
   14.3786    7.2701    0.0000 C   0  0
   13.6901    6.8768    0.0000 C   0  0
   13.0015    7.2701    0.0000 C   0  0
   12.3130    6.8768    0.0000 C   0  0
   11.6244    7.2701    0.0000 C   0  0
   10.9359    6.8768    0.0000 C   0  0
   10.2310    7.3303    0.0000 C   0  0
    9.5907    6.9140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  8  9  1  0
  8 10  2  0
 11 12  2  0
 11 13  1  0
 11  4  1  0
  8  6  1  0
  2 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP02050010

> <Synonyms>
LMSP02050010

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP02050010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)\C=C\CCCCCCCCCCCCCCC

> <MMDid>
27337

> <Molecular_Formula>
C44H88NO6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.634926

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
   19.2178    6.8485    0.0000 O   0  0
   19.9035    6.4527    0.0000 C   0  0
   20.5889    6.8485    0.0000 C   0  0
   21.2747    6.4527    0.0000 N   0  3
   21.9602    6.8485    0.0000 C   0  0
   21.2747    5.6610    0.0000 C   0  0
   21.9602    6.0569    0.0000 C   0  0
   18.4962    7.1425    0.0000 P   0  0
   18.1471    6.5370    0.0000 O   0  0
   17.3276    6.8617    0.0000 O   0  0
   16.6429    7.2560    0.0000 C   0  0
   15.9581    6.8617    0.0000 C   0  0  1  0  0  0
   15.2731    7.2560    0.0000 C   0  0  1  0  0  0
   14.5883    6.8617    0.0000 C   0  0
   13.9033    7.2560    0.0000 C   0  0
   15.5621    6.1768    0.0000 N   0  0
   13.2185    6.8617    0.0000 C   0  0
   12.5336    7.2560    0.0000 C   0  0
   11.8487    6.8617    0.0000 C   0  0
   11.1638    7.2560    0.0000 C   0  0
   10.4790    6.8617    0.0000 C   0  0
    9.7942    7.2560    0.0000 C   0  0
    9.1092    6.8617    0.0000 C   0  0
    8.4244    7.2560    0.0000 C   0  0
    7.7394    6.8617    0.0000 C   0  0
    7.0546    7.2560    0.0000 C   0  0
    6.3699    6.8617    0.0000 C   0  0
    5.6849    7.2576    0.0000 C   0  0
    5.0000    6.8617    0.0000 C   0  0
   15.6689    7.9415    0.0000 O   0  0
   14.8716    5.7694    0.0000 C   0  0
   14.1054    6.2116    0.0000 C   0  0
   13.3392    5.7694    0.0000 C   0  0
   12.5730    6.2116    0.0000 C   0  0
   11.8068    5.7694    0.0000 C   0  0
   11.0406    6.2116    0.0000 C   0  0
   10.2745    5.7694    0.0000 C   0  0
    9.5083    6.2116    0.0000 C   0  0
    8.7421    5.7694    0.0000 C   0  0
    7.9759    6.2116    0.0000 C   0  0
    7.2097    5.7694    0.0000 C   0  0
    6.4436    6.2116    0.0000 C   0  0
   14.8716    5.0000    0.0000 O   0  0
   18.4962    7.8991    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  4  6  1  0
  4  7  1  0
  8  1  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 12 16  1  6
 13 30  1  1
 16 31  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 31 43  2  0
 10  8  1  0
  8 44  2  0
M  CHG  1   4   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010002

> <Synonyms>
LMSP03010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010002

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC

> <MMDid>
27338

> <Molecular_Formula>
C35H72N2O6P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
647.513349

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2027    6.8789    0.0000 C   0  0  1  0  0  0
   18.5188    7.2725    0.0000 C   0  0  1  0  0  0
   17.8349    6.8789    0.0000 C   0  0
   18.8074    6.1950    0.0000 N   0  0
   19.8867    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8624    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6319    6.8624    0.0000 C   0  0
   24.3159    6.4675    0.0000 N   0  3
   25.0000    6.8624    0.0000 C   0  0
   24.3159    5.6776    0.0000 C   0  0
   25.0000    6.0726    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1955    6.5516    0.0000 O   0  0
   21.5439    7.8757    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   18.8911    7.9173    0.0000 O   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1859    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1859    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1859    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1859    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1859    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1859    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1859    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1859    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1859    0.0000 C   0  0
   17.1453    7.2725    0.0000 C   0  0
   16.4560    6.8789    0.0000 C   0  0
   15.7667    7.2725    0.0000 C   0  0
   15.0774    6.8789    0.0000 C   0  0
   14.3881    7.2725    0.0000 C   0  0
   13.6988    6.8789    0.0000 C   0  0
   13.0095    7.2725    0.0000 C   0  0
   12.3201    6.8789    0.0000 C   0  0
   11.6308    7.2725    0.0000 C   0  0
   10.9415    6.8789    0.0000 C   0  0
   10.2522    7.2725    0.0000 C   0  0
    9.5629    6.8789    0.0000 C   0  0
    8.8736    7.2725    0.0000 C   0  0
    8.1843    6.8789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  3 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010005

> <Synonyms>
LMSP03010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27339

> <Molecular_Formula>
C43H88N2O6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
759.638549

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.5765    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0  1  0  0  0
   18.2969    6.7577    0.0000 C   0  0
   19.2067    6.1179    0.0000 N   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7423    0.0000 O   0  0
   23.0802    6.3728    0.0000 C   0  0
   23.7201    6.7423    0.0000 C   0  0
   24.3600    6.3728    0.0000 N   0  3
   25.0000    6.7423    0.0000 C   0  0
   24.3600    5.6339    0.0000 C   0  0
   25.0000    6.0034    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4408    6.4516    0.0000 O   0  0
   21.7668    7.6902    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   19.2851    7.7292    0.0000 O   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1094    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1094    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1094    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1094    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1094    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1094    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1094    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1094    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1094    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1094    0.0000 C   0  0
   17.6519    7.1260    0.0000 C   0  0
   17.0070    6.7577    0.0000 C   0  0
   16.3621    7.1260    0.0000 C   0  0
   15.7173    6.7577    0.0000 C   0  0
   15.0724    7.1260    0.0000 C   0  0
   14.4275    6.7577    0.0000 C   0  0
   13.7827    7.1260    0.0000 C   0  0
   13.1378    6.7577    0.0000 C   0  0
   12.4930    7.1260    0.0000 C   0  0
   11.8481    6.7577    0.0000 C   0  0
   11.2032    7.1260    0.0000 C   0  0
   10.5584    6.7577    0.0000 C   0  0
    9.9135    7.1260    0.0000 C   0  0
    9.2686    6.7577    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  3 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010006

> <Synonyms>
LMSP03010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010006

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27340

> <Molecular_Formula>
C45H92N2O6P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
787.669849

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.9051    6.6512    0.0000 C   0  0  1  0  0  0
   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
   19.5577    6.0502    0.0000 N   0  0
   20.5062    6.9983    0.0000 C   0  0
   21.1074    6.6512    0.0000 O   0  0
   22.5955    6.6367    0.0000 O   0  0
   23.1965    6.2897    0.0000 C   0  0
   23.7977    6.6367    0.0000 C   0  0
   24.3987    6.2897    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3987    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9627    6.8944    0.0000 P   0  0
   21.6564    6.3636    0.0000 O   0  0
   21.9627    7.5273    0.0000 O   0  0
   18.9281    5.6950    0.0000 C   0  0
   18.9281    5.0000    0.0000 O   0  0
   18.3271    6.0422    0.0000 C   0  0
   19.6313    7.5639    0.0000 O   0  0
   17.7218    5.6950    0.0000 C   0  0
   17.1160    6.0422    0.0000 C   0  0
   16.5102    5.6950    0.0000 C   0  0
   15.9044    6.0422    0.0000 C   0  0
   15.2986    5.6950    0.0000 C   0  0
   14.6928    6.0422    0.0000 C   0  0
   14.0870    5.6950    0.0000 C   0  0
   13.4812    6.0422    0.0000 C   0  0
   12.8754    5.6950    0.0000 C   0  0
   12.2696    6.0422    0.0000 C   0  0
   11.6638    5.6950    0.0000 C   0  0
   11.0580    6.0422    0.0000 C   0  0
   10.4522    5.6950    0.0000 C   0  0
    9.8464    5.6950    0.0000 C   0  0
    9.2406    6.0422    0.0000 C   0  0
    8.6348    5.6950    0.0000 C   0  0
    8.0290    6.0422    0.0000 C   0  0
    7.4232    5.6950    0.0000 C   0  0
    6.8174    6.0422    0.0000 C   0  0
    6.2116    5.6950    0.0000 C   0  0
    5.6058    6.0422    0.0000 C   0  0
    5.0000    5.6950    0.0000 C   0  0
   18.0970    6.9972    0.0000 C   0  0
   17.4912    6.6512    0.0000 C   0  0
   16.8854    6.9972    0.0000 C   0  0
   16.2796    6.6512    0.0000 C   0  0
   15.6738    6.9972    0.0000 C   0  0
   15.0680    6.6512    0.0000 C   0  0
   14.4622    6.9972    0.0000 C   0  0
   13.8564    6.6512    0.0000 C   0  0
   13.2506    6.9972    0.0000 C   0  0
   12.6448    6.6512    0.0000 C   0  0
   12.0390    6.9972    0.0000 C   0  0
   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
   10.2216    6.6512    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  3 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010007

> <Synonyms>
LMSP03010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010007

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27341

> <Molecular_Formula>
C47H94N2O6P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
813.685499

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.9051    6.6512    0.0000 C   0  0  1  0  0  0
   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
   19.5577    6.0502    0.0000 N   0  0
   20.5062    6.9983    0.0000 C   0  0
   21.1074    6.6512    0.0000 O   0  0
   22.5955    6.6367    0.0000 O   0  0
   23.1965    6.2897    0.0000 C   0  0
   23.7977    6.6367    0.0000 C   0  0
   24.3987    6.2897    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3987    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9627    6.8944    0.0000 P   0  0
   21.6564    6.3636    0.0000 O   0  0
   21.9627    7.5273    0.0000 O   0  0
   18.9281    5.6950    0.0000 C   0  0
   18.9281    5.0000    0.0000 O   0  0
   18.3271    6.0422    0.0000 C   0  0
   19.6313    7.5639    0.0000 O   0  0
   17.7218    5.6950    0.0000 C   0  0
   17.1160    6.0422    0.0000 C   0  0
   16.5102    5.6950    0.0000 C   0  0
   15.9044    6.0422    0.0000 C   0  0
   15.2986    5.6950    0.0000 C   0  0
   14.6928    6.0422    0.0000 C   0  0
   14.0870    5.6950    0.0000 C   0  0
   13.4812    6.0422    0.0000 C   0  0
   12.8754    5.6950    0.0000 C   0  0
   12.2696    6.0422    0.0000 C   0  0
   11.6638    5.6950    0.0000 C   0  0
   11.0580    6.0422    0.0000 C   0  0
   10.4522    5.6950    0.0000 C   0  0
    9.8464    6.0422    0.0000 C   0  0
    9.2406    5.6950    0.0000 C   0  0
    8.6348    6.0422    0.0000 C   0  0
    8.0290    5.6950    0.0000 C   0  0
    7.4232    6.0422    0.0000 C   0  0
    6.8174    5.6950    0.0000 C   0  0
    6.2116    6.0422    0.0000 C   0  0
    5.6058    5.6950    0.0000 C   0  0
    5.0000    6.0422    0.0000 C   0  0
   18.0970    6.9972    0.0000 C   0  0
   17.4912    6.6512    0.0000 C   0  0
   16.8854    6.9972    0.0000 C   0  0
   16.2796    6.6512    0.0000 C   0  0
   15.6738    6.9972    0.0000 C   0  0
   15.0680    6.6512    0.0000 C   0  0
   14.4622    6.9972    0.0000 C   0  0
   13.8564    6.6512    0.0000 C   0  0
   13.2506    6.9972    0.0000 C   0  0
   12.6448    6.6512    0.0000 C   0  0
   12.0390    6.9972    0.0000 C   0  0
   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
   10.2216    6.6512    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  3 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010008

> <Synonyms>
LMSP03010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010008

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27342

> <Molecular_Formula>
C47H96N2O6P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
815.701149

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
   19.0627    6.5569    0.0000 C   0  0
   19.8685    5.9902    0.0000 N   0  0
   20.7629    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
   22.7328    6.5433    0.0000 O   0  0
   23.2995    6.2160    0.0000 C   0  0
   23.8663    6.5433    0.0000 C   0  0
   24.4331    6.2160    0.0000 N   0  3
   25.0000    6.5433    0.0000 C   0  0
   24.4331    5.5615    0.0000 C   0  0
   25.0000    5.8888    0.0000 C   0  0
   22.1362    6.7862    0.0000 P   0  0
   21.8474    6.2857    0.0000 O   0  0
   22.1362    7.3829    0.0000 O   0  0
   19.2750    5.6553    0.0000 C   0  0
   19.2750    5.0000    0.0000 O   0  0
   18.7083    5.9827    0.0000 C   0  0
   19.9379    7.4174    0.0000 O   0  0
   18.1375    5.6553    0.0000 C   0  0
   17.5663    5.9827    0.0000 C   0  0
   16.9951    5.6553    0.0000 C   0  0
   16.4239    5.9827    0.0000 C   0  0
   15.8527    5.6553    0.0000 C   0  0
   15.2815    5.9827    0.0000 C   0  0
   14.7103    5.6553    0.0000 C   0  0
   14.1391    5.9827    0.0000 C   0  0
   13.5679    5.6553    0.0000 C   0  0
   12.9967    5.9827    0.0000 C   0  0
   12.4255    5.6553    0.0000 C   0  0
   11.8543    5.9827    0.0000 C   0  0
   11.2831    5.6553    0.0000 C   0  0
   10.7120    5.9827    0.0000 C   0  0
   10.1408    5.6553    0.0000 C   0  0
    9.5696    5.6553    0.0000 C   0  0
    8.9984    5.9827    0.0000 C   0  0
    8.4272    5.6553    0.0000 C   0  0
    7.8560    5.9827    0.0000 C   0  0
    7.2848    5.6553    0.0000 C   0  0
    6.7136    5.9827    0.0000 C   0  0
    6.1424    5.6553    0.0000 C   0  0
    5.5712    5.9827    0.0000 C   0  0
    5.0000    5.6553    0.0000 C   0  0
   18.4913    6.8831    0.0000 C   0  0
   17.9201    6.5569    0.0000 C   0  0
   17.3489    6.8831    0.0000 C   0  0
   16.7777    6.5569    0.0000 C   0  0
   16.2065    6.8831    0.0000 C   0  0
   15.6353    6.5569    0.0000 C   0  0
   15.0641    6.8831    0.0000 C   0  0
   14.4929    6.5569    0.0000 C   0  0
   13.9218    6.8831    0.0000 C   0  0
   13.3506    6.5569    0.0000 C   0  0
   12.7794    6.8831    0.0000 C   0  0
   12.2082    6.5569    0.0000 C   0  0
   11.6370    6.8831    0.0000 C   0  0
   11.0658    6.5569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  3 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010009

> <Synonyms>
LMSP03010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010009

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27343

> <Molecular_Formula>
C49H98N2O6P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
841.716799

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
   19.0627    6.5569    0.0000 C   0  0
   19.8685    5.9902    0.0000 N   0  0
   20.7629    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
   22.7328    6.5433    0.0000 O   0  0
   23.2995    6.2160    0.0000 C   0  0
   23.8663    6.5433    0.0000 C   0  0
   24.4331    6.2160    0.0000 N   0  3
   25.0000    6.5433    0.0000 C   0  0
   24.4331    5.5615    0.0000 C   0  0
   25.0000    5.8888    0.0000 C   0  0
   22.1362    6.7862    0.0000 P   0  0
   21.8474    6.2857    0.0000 O   0  0
   22.1362    7.3829    0.0000 O   0  0
   19.2750    5.6553    0.0000 C   0  0
   19.2750    5.0000    0.0000 O   0  0
   18.7083    5.9827    0.0000 C   0  0
   19.9379    7.4174    0.0000 O   0  0
   18.1375    5.6553    0.0000 C   0  0
   17.5663    5.9827    0.0000 C   0  0
   16.9951    5.6553    0.0000 C   0  0
   16.4239    5.9827    0.0000 C   0  0
   15.8527    5.6553    0.0000 C   0  0
   15.2815    5.9827    0.0000 C   0  0
   14.7103    5.6553    0.0000 C   0  0
   14.1391    5.9827    0.0000 C   0  0
   13.5679    5.6553    0.0000 C   0  0
   12.9967    5.9827    0.0000 C   0  0
   12.4255    5.6553    0.0000 C   0  0
   11.8543    5.9827    0.0000 C   0  0
   11.2831    5.6553    0.0000 C   0  0
   10.7120    5.9827    0.0000 C   0  0
   10.1408    5.6553    0.0000 C   0  0
    9.5696    5.9827    0.0000 C   0  0
    8.9984    5.6553    0.0000 C   0  0
    8.4272    5.9827    0.0000 C   0  0
    7.8560    5.6553    0.0000 C   0  0
    7.2848    5.9827    0.0000 C   0  0
    6.7136    5.6553    0.0000 C   0  0
    6.1424    5.9827    0.0000 C   0  0
    5.5712    5.6553    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   18.4913    6.8831    0.0000 C   0  0
   17.9201    6.5569    0.0000 C   0  0
   17.3489    6.8831    0.0000 C   0  0
   16.7777    6.5569    0.0000 C   0  0
   16.2065    6.8831    0.0000 C   0  0
   15.6353    6.5569    0.0000 C   0  0
   15.0641    6.8831    0.0000 C   0  0
   14.4929    6.5569    0.0000 C   0  0
   13.9218    6.8831    0.0000 C   0  0
   13.3506    6.5569    0.0000 C   0  0
   12.7794    6.8831    0.0000 C   0  0
   12.2082    6.5569    0.0000 C   0  0
   11.6370    6.8831    0.0000 C   0  0
   11.0658    6.5569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  3 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010010

> <Synonyms>
LMSP03010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27344

> <Molecular_Formula>
C49H100N2O6P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
843.732449

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3496    6.9559    0.0000 C   0  0  1  0  0  0
   17.6377    7.3657    0.0000 C   0  0  1  0  0  0
   16.9257    6.9559    0.0000 C   0  0
   17.9381    6.2440    0.0000 N   0  0
   19.0617    7.3670    0.0000 C   0  0
   19.7738    6.9559    0.0000 O   0  0
   21.5364    6.9387    0.0000 O   0  0
   22.2483    6.5276    0.0000 C   0  0
   22.9603    6.9387    0.0000 C   0  0
   23.6723    6.5276    0.0000 N   0  3
   24.3845    6.9387    0.0000 C   0  0
   23.6723    5.7054    0.0000 C   0  0
   24.3845    6.1165    0.0000 C   0  0
   20.7868    7.2439    0.0000 P   0  0
   20.4240    6.6152    0.0000 O   0  0
   20.7868    7.9935    0.0000 O   0  0
   17.1924    5.8232    0.0000 C   0  0
   17.1924    5.0000    0.0000 O   0  0
   16.4805    6.2345    0.0000 C   0  0
   18.0253    8.0369    0.0000 O   0  0
   15.7635    5.8232    0.0000 C   0  0
   15.0459    6.2345    0.0000 C   0  0
   14.3283    5.8232    0.0000 C   0  0
   13.6108    6.2345    0.0000 C   0  0
   12.8932    5.8232    0.0000 C   0  0
   12.1756    6.2345    0.0000 C   0  0
   11.4581    5.8232    0.0000 C   0  0
   10.7405    6.2345    0.0000 C   0  0
   10.0230    5.8232    0.0000 C   0  0
    9.3054    6.2345    0.0000 C   0  0
    8.5878    5.8232    0.0000 C   0  0
    7.8703    6.2345    0.0000 C   0  0
    7.1527    5.8232    0.0000 C   0  0
    6.4351    6.2345    0.0000 C   0  0
    5.7176    5.8232    0.0000 C   0  0
    5.0000    6.2345    0.0000 C   0  0
   16.2080    7.3657    0.0000 C   0  0
   15.4904    6.9559    0.0000 C   0  0
   14.7728    7.3657    0.0000 C   0  0
   14.0553    6.9559    0.0000 C   0  0
   13.3377    7.3657    0.0000 C   0  0
   12.6201    6.9559    0.0000 C   0  0
   11.9026    7.3657    0.0000 C   0  0
   11.1850    6.9559    0.0000 C   0  0
   10.4674    7.3657    0.0000 C   0  0
    9.7499    6.9559    0.0000 C   0  0
    9.0323    7.3657    0.0000 C   0  0
    8.3147    6.9559    0.0000 C   0  0
    7.5972    7.3657    0.0000 C   0  0
    6.8796    6.9559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010020

> <Synonyms>
LMSP03010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010020

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27345

> <Molecular_Formula>
C41H86N2O6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
733.622899

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
   19.2027    6.8789    0.0000 C   0  0  1  0  0  0
   18.5188    7.2725    0.0000 C   0  0  1  0  0  0
   17.8349    6.8789    0.0000 C   0  0
   18.8074    6.1950    0.0000 N   0  0
   19.8867    7.2738    0.0000 C   0  0
   20.5708    6.8789    0.0000 O   0  0
   22.2640    6.8624    0.0000 O   0  0
   22.9479    6.4675    0.0000 C   0  0
   23.6319    6.8624    0.0000 C   0  0
   24.3159    6.4675    0.0000 N   0  3
   25.0000    6.8624    0.0000 C   0  0
   24.3159    5.6776    0.0000 C   0  0
   25.0000    6.0726    0.0000 C   0  0
   21.5439    7.1555    0.0000 P   0  0
   21.1955    6.5516    0.0000 O   0  0
   21.5439    7.8757    0.0000 O   0  0
   18.0911    5.7908    0.0000 C   0  0
   18.0911    5.0000    0.0000 O   0  0
   17.4072    6.1859    0.0000 C   0  0
   18.8911    7.9173    0.0000 O   0  0
   16.7184    5.7908    0.0000 C   0  0
   16.0290    6.1859    0.0000 C   0  0
   15.3397    5.7908    0.0000 C   0  0
   14.6504    6.1859    0.0000 C   0  0
   13.9611    5.7908    0.0000 C   0  0
   13.2718    6.1859    0.0000 C   0  0
   12.5825    5.7908    0.0000 C   0  0
   11.8932    6.1859    0.0000 C   0  0
   11.2038    5.7908    0.0000 C   0  0
   10.5145    6.1859    0.0000 C   0  0
    9.8252    5.7908    0.0000 C   0  0
    9.1359    6.1859    0.0000 C   0  0
    8.4466    5.7908    0.0000 C   0  0
    7.7573    6.1859    0.0000 C   0  0
    7.0679    5.7908    0.0000 C   0  0
    6.3786    6.1859    0.0000 C   0  0
    5.6893    5.7908    0.0000 C   0  0
    5.0000    6.1859    0.0000 C   0  0
   17.1453    7.2725    0.0000 C   0  0
   16.4560    6.8789    0.0000 C   0  0
   15.7667    7.2725    0.0000 C   0  0
   15.0774    6.8789    0.0000 C   0  0
   14.3881    7.2725    0.0000 C   0  0
   13.6988    6.8789    0.0000 C   0  0
   13.0095    7.2725    0.0000 C   0  0
   12.3201    6.8789    0.0000 C   0  0
   11.6308    7.2725    0.0000 C   0  0
   10.9415    6.8789    0.0000 C   0  0
   10.2522    7.2725    0.0000 C   0  0
    9.5629    6.8789    0.0000 C   0  0
    8.8736    7.2725    0.0000 C   0  0
    8.1843    6.8789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  3 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010021

> <Synonyms>
LMSP03010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010021

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27346

> <Molecular_Formula>
C43H90N2O6P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
761.654199

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
   19.5765    6.7577    0.0000 C   0  0  1  0  0  0
   18.9368    7.1260    0.0000 C   0  0  1  0  0  0
   18.2969    6.7577    0.0000 C   0  0
   19.2067    6.1179    0.0000 N   0  0
   20.2165    7.1272    0.0000 C   0  0
   20.8564    6.7577    0.0000 O   0  0
   22.4404    6.7423    0.0000 O   0  0
   23.0802    6.3728    0.0000 C   0  0
   23.7201    6.7423    0.0000 C   0  0
   24.3600    6.3728    0.0000 N   0  3
   25.0000    6.7423    0.0000 C   0  0
   24.3600    5.6339    0.0000 C   0  0
   25.0000    6.0034    0.0000 C   0  0
   21.7668    7.0165    0.0000 P   0  0
   21.4408    6.4516    0.0000 O   0  0
   21.7668    7.6902    0.0000 O   0  0
   18.5366    5.7398    0.0000 C   0  0
   18.5366    5.0000    0.0000 O   0  0
   17.8968    6.1094    0.0000 C   0  0
   19.2851    7.7292    0.0000 O   0  0
   17.2524    5.7398    0.0000 C   0  0
   16.6075    6.1094    0.0000 C   0  0
   15.9627    5.7398    0.0000 C   0  0
   15.3178    6.1094    0.0000 C   0  0
   14.6730    5.7398    0.0000 C   0  0
   14.0281    6.1094    0.0000 C   0  0
   13.3832    5.7398    0.0000 C   0  0
   12.7384    6.1094    0.0000 C   0  0
   12.0935    5.7398    0.0000 C   0  0
   11.4486    6.1094    0.0000 C   0  0
   10.8038    5.7398    0.0000 C   0  0
   10.1589    6.1094    0.0000 C   0  0
    9.5140    5.7398    0.0000 C   0  0
    8.8692    6.1094    0.0000 C   0  0
    8.2243    5.7398    0.0000 C   0  0
    7.5795    6.1094    0.0000 C   0  0
    6.9346    5.7398    0.0000 C   0  0
    6.2897    6.1094    0.0000 C   0  0
    5.6449    5.7398    0.0000 C   0  0
    5.0000    6.1094    0.0000 C   0  0
   17.6519    7.1260    0.0000 C   0  0
   17.0070    6.7577    0.0000 C   0  0
   16.3621    7.1260    0.0000 C   0  0
   15.7173    6.7577    0.0000 C   0  0
   15.0724    7.1260    0.0000 C   0  0
   14.4275    6.7577    0.0000 C   0  0
   13.7827    7.1260    0.0000 C   0  0
   13.1378    6.7577    0.0000 C   0  0
   12.4930    7.1260    0.0000 C   0  0
   11.8481    6.7577    0.0000 C   0  0
   11.2032    7.1260    0.0000 C   0  0
   10.5584    6.7577    0.0000 C   0  0
    9.9135    7.1260    0.0000 C   0  0
    9.2686    6.7577    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  3 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010022

> <Synonyms>
LMSP03010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010022

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27347

> <Molecular_Formula>
C45H94N2O6P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
789.685499

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.9051    6.6512    0.0000 C   0  0  1  0  0  0
   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
   19.5577    6.0502    0.0000 N   0  0
   20.5062    6.9983    0.0000 C   0  0
   21.1074    6.6512    0.0000 O   0  0
   22.5955    6.6367    0.0000 O   0  0
   23.1965    6.2897    0.0000 C   0  0
   23.7977    6.6367    0.0000 C   0  0
   24.3987    6.2897    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3987    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9627    6.8944    0.0000 P   0  0
   21.6564    6.3636    0.0000 O   0  0
   21.9627    7.5273    0.0000 O   0  0
   18.9281    5.6950    0.0000 C   0  0
   18.9281    5.0000    0.0000 O   0  0
   18.3271    6.0422    0.0000 C   0  0
   19.6313    7.5639    0.0000 O   0  0
   17.7218    5.6950    0.0000 C   0  0
   17.1160    6.0422    0.0000 C   0  0
   16.5102    5.6950    0.0000 C   0  0
   15.9044    6.0422    0.0000 C   0  0
   15.2986    5.6950    0.0000 C   0  0
   14.6928    6.0422    0.0000 C   0  0
   14.0870    5.6950    0.0000 C   0  0
   13.4812    6.0422    0.0000 C   0  0
   12.8754    5.6950    0.0000 C   0  0
   12.2696    6.0422    0.0000 C   0  0
   11.6638    5.6950    0.0000 C   0  0
   11.0580    6.0422    0.0000 C   0  0
   10.4522    5.6950    0.0000 C   0  0
    9.8464    5.6950    0.0000 C   0  0
    9.2406    6.0422    0.0000 C   0  0
    8.6348    5.6950    0.0000 C   0  0
    8.0290    6.0422    0.0000 C   0  0
    7.4232    5.6950    0.0000 C   0  0
    6.8174    6.0422    0.0000 C   0  0
    6.2116    5.6950    0.0000 C   0  0
    5.6058    6.0422    0.0000 C   0  0
    5.0000    5.6950    0.0000 C   0  0
   18.0970    6.9972    0.0000 C   0  0
   17.4912    6.6512    0.0000 C   0  0
   16.8854    6.9972    0.0000 C   0  0
   16.2796    6.6512    0.0000 C   0  0
   15.6738    6.9972    0.0000 C   0  0
   15.0680    6.6512    0.0000 C   0  0
   14.4622    6.9972    0.0000 C   0  0
   13.8564    6.6512    0.0000 C   0  0
   13.2506    6.9972    0.0000 C   0  0
   12.6448    6.6512    0.0000 C   0  0
   12.0390    6.9972    0.0000 C   0  0
   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
   10.2216    6.6512    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  3 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010023

> <Synonyms>
LMSP03010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010023

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27348

> <Molecular_Formula>
C47H96N2O6P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
815.701149

$$$$

  SciTegic01210910592D

 56 55  0  0  0  0            999 V2000
   19.9051    6.6512    0.0000 C   0  0  1  0  0  0
   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
   19.5577    6.0502    0.0000 N   0  0
   20.5062    6.9983    0.0000 C   0  0
   21.1074    6.6512    0.0000 O   0  0
   22.5955    6.6367    0.0000 O   0  0
   23.1965    6.2897    0.0000 C   0  0
   23.7977    6.6367    0.0000 C   0  0
   24.3987    6.2897    0.0000 N   0  3
   25.0000    6.6367    0.0000 C   0  0
   24.3987    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
   21.9627    6.8944    0.0000 P   0  0
   21.6564    6.3636    0.0000 O   0  0
   21.9627    7.5273    0.0000 O   0  0
   18.9281    5.6950    0.0000 C   0  0
   18.9281    5.0000    0.0000 O   0  0
   18.3271    6.0422    0.0000 C   0  0
   19.6313    7.5639    0.0000 O   0  0
   17.7218    5.6950    0.0000 C   0  0
   17.1160    6.0422    0.0000 C   0  0
   16.5102    5.6950    0.0000 C   0  0
   15.9044    6.0422    0.0000 C   0  0
   15.2986    5.6950    0.0000 C   0  0
   14.6928    6.0422    0.0000 C   0  0
   14.0870    5.6950    0.0000 C   0  0
   13.4812    6.0422    0.0000 C   0  0
   12.8754    5.6950    0.0000 C   0  0
   12.2696    6.0422    0.0000 C   0  0
   11.6638    5.6950    0.0000 C   0  0
   11.0580    6.0422    0.0000 C   0  0
   10.4522    5.6950    0.0000 C   0  0
    9.8464    6.0422    0.0000 C   0  0
    9.2406    5.6950    0.0000 C   0  0
    8.6348    6.0422    0.0000 C   0  0
    8.0290    5.6950    0.0000 C   0  0
    7.4232    6.0422    0.0000 C   0  0
    6.8174    5.6950    0.0000 C   0  0
    6.2116    6.0422    0.0000 C   0  0
    5.6058    5.6950    0.0000 C   0  0
    5.0000    6.0422    0.0000 C   0  0
   18.0970    6.9972    0.0000 C   0  0
   17.4912    6.6512    0.0000 C   0  0
   16.8854    6.9972    0.0000 C   0  0
   16.2796    6.6512    0.0000 C   0  0
   15.6738    6.9972    0.0000 C   0  0
   15.0680    6.6512    0.0000 C   0  0
   14.4622    6.9972    0.0000 C   0  0
   13.8564    6.6512    0.0000 C   0  0
   13.2506    6.9972    0.0000 C   0  0
   12.6448    6.6512    0.0000 C   0  0
   12.0390    6.9972    0.0000 C   0  0
   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
   10.2216    6.6512    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  3 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010024

> <Synonyms>
LMSP03010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010024

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27349

> <Molecular_Formula>
C47H98N2O6P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
817.716799

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
   19.0627    6.5569    0.0000 C   0  0
   19.8685    5.9902    0.0000 N   0  0
   20.7629    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
   22.7328    6.5433    0.0000 O   0  0
   23.2995    6.2160    0.0000 C   0  0
   23.8663    6.5433    0.0000 C   0  0
   24.4331    6.2160    0.0000 N   0  3
   25.0000    6.5433    0.0000 C   0  0
   24.4331    5.5615    0.0000 C   0  0
   25.0000    5.8888    0.0000 C   0  0
   22.1362    6.7862    0.0000 P   0  0
   21.8474    6.2857    0.0000 O   0  0
   22.1362    7.3829    0.0000 O   0  0
   19.2750    5.6553    0.0000 C   0  0
   19.2750    5.0000    0.0000 O   0  0
   18.7083    5.9827    0.0000 C   0  0
   19.9379    7.4174    0.0000 O   0  0
   18.1375    5.6553    0.0000 C   0  0
   17.5663    5.9827    0.0000 C   0  0
   16.9951    5.6553    0.0000 C   0  0
   16.4239    5.9827    0.0000 C   0  0
   15.8527    5.6553    0.0000 C   0  0
   15.2815    5.9827    0.0000 C   0  0
   14.7103    5.6553    0.0000 C   0  0
   14.1391    5.9827    0.0000 C   0  0
   13.5679    5.6553    0.0000 C   0  0
   12.9967    5.9827    0.0000 C   0  0
   12.4255    5.6553    0.0000 C   0  0
   11.8543    5.9827    0.0000 C   0  0
   11.2831    5.6553    0.0000 C   0  0
   10.7120    5.9827    0.0000 C   0  0
   10.1408    5.6553    0.0000 C   0  0
    9.5696    5.6553    0.0000 C   0  0
    8.9984    5.9827    0.0000 C   0  0
    8.4272    5.6553    0.0000 C   0  0
    7.8560    5.9827    0.0000 C   0  0
    7.2848    5.6553    0.0000 C   0  0
    6.7136    5.9827    0.0000 C   0  0
    6.1424    5.6553    0.0000 C   0  0
    5.5712    5.9827    0.0000 C   0  0
    5.0000    5.6553    0.0000 C   0  0
   18.4913    6.8831    0.0000 C   0  0
   17.9201    6.5569    0.0000 C   0  0
   17.3489    6.8831    0.0000 C   0  0
   16.7777    6.5569    0.0000 C   0  0
   16.2065    6.8831    0.0000 C   0  0
   15.6353    6.5569    0.0000 C   0  0
   15.0641    6.8831    0.0000 C   0  0
   14.4929    6.5569    0.0000 C   0  0
   13.9218    6.8831    0.0000 C   0  0
   13.3506    6.5569    0.0000 C   0  0
   12.7794    6.8831    0.0000 C   0  0
   12.2082    6.5569    0.0000 C   0  0
   11.6370    6.8831    0.0000 C   0  0
   11.0658    6.5569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  3 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010025

> <Synonyms>
LMSP03010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010025

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27350

> <Molecular_Formula>
C49H100N2O6P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
843.732449

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
   19.0627    6.5569    0.0000 C   0  0
   19.8685    5.9902    0.0000 N   0  0
   20.7629    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
   22.7328    6.5433    0.0000 O   0  0
   23.2995    6.2160    0.0000 C   0  0
   23.8663    6.5433    0.0000 C   0  0
   24.4331    6.2160    0.0000 N   0  3
   25.0000    6.5433    0.0000 C   0  0
   24.4331    5.5615    0.0000 C   0  0
   25.0000    5.8888    0.0000 C   0  0
   22.1362    6.7862    0.0000 P   0  0
   21.8474    6.2857    0.0000 O   0  0
   22.1362    7.3829    0.0000 O   0  0
   19.2750    5.6553    0.0000 C   0  0
   19.2750    5.0000    0.0000 O   0  0
   18.7083    5.9827    0.0000 C   0  0
   19.9379    7.4174    0.0000 O   0  0
   18.1375    5.6553    0.0000 C   0  0
   17.5663    5.9827    0.0000 C   0  0
   16.9951    5.6553    0.0000 C   0  0
   16.4239    5.9827    0.0000 C   0  0
   15.8527    5.6553    0.0000 C   0  0
   15.2815    5.9827    0.0000 C   0  0
   14.7103    5.6553    0.0000 C   0  0
   14.1391    5.9827    0.0000 C   0  0
   13.5679    5.6553    0.0000 C   0  0
   12.9967    5.9827    0.0000 C   0  0
   12.4255    5.6553    0.0000 C   0  0
   11.8543    5.9827    0.0000 C   0  0
   11.2831    5.6553    0.0000 C   0  0
   10.7120    5.9827    0.0000 C   0  0
   10.1408    5.6553    0.0000 C   0  0
    9.5696    5.9827    0.0000 C   0  0
    8.9984    5.6553    0.0000 C   0  0
    8.4272    5.9827    0.0000 C   0  0
    7.8560    5.6553    0.0000 C   0  0
    7.2848    5.9827    0.0000 C   0  0
    6.7136    5.6553    0.0000 C   0  0
    6.1424    5.9827    0.0000 C   0  0
    5.5712    5.6553    0.0000 C   0  0
    5.0000    5.9827    0.0000 C   0  0
   18.4913    6.8831    0.0000 C   0  0
   17.9201    6.5569    0.0000 C   0  0
   17.3489    6.8831    0.0000 C   0  0
   16.7777    6.5569    0.0000 C   0  0
   16.2065    6.8831    0.0000 C   0  0
   15.6353    6.5569    0.0000 C   0  0
   15.0641    6.8831    0.0000 C   0  0
   14.4929    6.5569    0.0000 C   0  0
   13.9218    6.8831    0.0000 C   0  0
   13.3506    6.5569    0.0000 C   0  0
   12.7794    6.8831    0.0000 C   0  0
   12.2082    6.5569    0.0000 C   0  0
   11.6370    6.8831    0.0000 C   0  0
   11.0658    6.5569    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  3 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010026

> <Synonyms>
LMSP03010026

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27351

> <Molecular_Formula>
C49H102N2O6P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
845.748099

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
   20.0549    6.6027    0.0000 C   0  0  1  0  0  0
   19.4716    6.9385    0.0000 C   0  0  1  0  0  0
   18.8881    6.6027    0.0000 C   0  0
   19.7177    6.0193    0.0000 N   0  0
   20.6384    6.9395    0.0000 C   0  0
   21.2219    6.6027    0.0000 O   0  0
   22.6662    6.5886    0.0000 O   0  0
   23.2495    6.2518    0.0000 C   0  0
   23.8330    6.5886    0.0000 C   0  0
   24.4164    6.2518    0.0000 N   0  3
   25.0000    6.5886    0.0000 C   0  0
   24.4164    5.5780    0.0000 C   0  0
   25.0000    5.9149    0.0000 C   0  0
   22.0520    6.8386    0.0000 P   0  0
   21.7547    6.3235    0.0000 O   0  0
   22.0520    7.4529    0.0000 O   0  0
   19.1067    5.6746    0.0000 C   0  0
   19.1067    5.0000    0.0000 O   0  0
   18.5233    6.0116    0.0000 C   0  0
   19.7892    7.4885    0.0000 O   0  0
   17.9358    5.6746    0.0000 C   0  0
   17.3478    6.0116    0.0000 C   0  0
   16.7598    5.6746    0.0000 C   0  0
   16.1718    6.0116    0.0000 C   0  0
   15.5839    5.6746    0.0000 C   0  0
   14.9957    6.0116    0.0000 C   0  0
   14.4078    5.6746    0.0000 C   0  0
   13.8198    6.0116    0.0000 C   0  0
   13.2318    5.6746    0.0000 C   0  0
   12.6438    6.0116    0.0000 C   0  0
   12.0559    5.6746    0.0000 C   0  0
   11.4679    6.0116    0.0000 C   0  0
   10.8799    5.6746    0.0000 C   0  0
   10.2919    6.0116    0.0000 C   0  0
    9.7039    5.6746    0.0000 C   0  0
    9.1159    6.0116    0.0000 C   0  0
    8.5279    5.6746    0.0000 C   0  0
    7.9399    6.0116    0.0000 C   0  0
    7.3519    5.6746    0.0000 C   0  0
    6.7639    6.0116    0.0000 C   0  0
    6.1760    5.6746    0.0000 C   0  0
    5.5880    6.0116    0.0000 C   0  0
    5.0000    5.6746    0.0000 C   0  0
   18.3000    6.9385    0.0000 C   0  0
   17.7120    6.6027    0.0000 C   0  0
   17.1240    6.9385    0.0000 C   0  0
   16.5360    6.6027    0.0000 C   0  0
   15.9481    6.9385    0.0000 C   0  0
   15.3600    6.6027    0.0000 C   0  0
   14.7721    6.9385    0.0000 C   0  0
   14.1841    6.6027    0.0000 C   0  0
   13.5960    6.9385    0.0000 C   0  0
   13.0080    6.6027    0.0000 C   0  0
   12.4201    6.9385    0.0000 C   0  0
   11.8321    6.6027    0.0000 C   0  0
   11.2441    6.9385    0.0000 C   0  0
   10.6561    6.6027    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010027

> <Synonyms>
LMSP03010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010027

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27352

> <Molecular_Formula>
C48H98N2O6P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
829.716799

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.4426    6.9511    0.0000 C   0  0  1  0  0  0
   15.7324    7.3600    0.0000 C   0  0  1  0  0  0
   15.0221    6.9511    0.0000 C   0  0
   16.0320    6.2409    0.0000 N   0  0
   17.1530    7.3613    0.0000 C   0  0
   17.8633    6.9511    0.0000 O   0  0
   19.6218    6.9340    0.0000 O   0  0
   20.3319    6.5239    0.0000 C   0  0
   21.0423    6.9340    0.0000 C   0  0
   21.7525    6.5239    0.0000 N   0  3
   22.4631    6.9340    0.0000 C   0  0
   21.7525    5.7037    0.0000 C   0  0
   22.4631    6.1138    0.0000 C   0  0
   18.8740    7.2385    0.0000 P   0  0
   18.8740    7.9863    0.0000 O   0  0
   15.2882    5.8212    0.0000 C   0  0
   15.2882    5.0000    0.0000 O   0  0
   14.5779    6.2316    0.0000 C   0  0
   16.1191    8.0296    0.0000 O   0  0
   13.8626    5.8212    0.0000 C   0  0
   13.1467    6.2316    0.0000 C   0  0
   12.4309    5.8212    0.0000 C   0  0
   11.7150    6.2316    0.0000 C   0  0
   10.9992    5.8212    0.0000 C   0  0
   10.2833    6.2316    0.0000 C   0  0
    9.5675    5.8212    0.0000 C   0  0
    8.8516    6.2316    0.0000 C   0  0
    8.1358    5.8212    0.0000 C   0  0
    7.4199    6.2316    0.0000 C   0  0
    6.7041    5.8212    0.0000 C   0  0
    5.9883    6.2316    0.0000 C   0  0
   14.3061    7.3600    0.0000 C   0  0
   13.5902    6.9511    0.0000 C   0  0
   12.8744    7.3600    0.0000 C   0  0
   12.1585    6.9511    0.0000 C   0  0
   11.4427    7.3600    0.0000 C   0  0
   10.7268    6.9511    0.0000 C   0  0
   10.0110    7.3600    0.0000 C   0  0
    9.2951    6.9511    0.0000 C   0  0
    8.5793    7.3600    0.0000 C   0  0
    7.8634    6.9511    0.0000 C   0  0
    7.1476    7.3600    0.0000 C   0  0
    6.4317    6.9511    0.0000 C   0  0
    5.7159    7.3600    0.0000 C   0  0
    5.0000    6.9511    0.0000 C   0  0
   18.4619    6.5245    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 46  1  0
 14 15  2  0
 16 17  2  0
 16 18  1  0
 16  4  1  0
 14  6  1  0
  2 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010028

> <Synonyms>
LMSP03010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010028

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27353

> <Molecular_Formula>
C37H76N2O6P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
675.544649

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3842    6.9608    0.0000 C   0  0  1  0  0  0
   17.6704    7.3718    0.0000 C   0  0  1  0  0  0
   16.9566    6.9608    0.0000 C   0  0
   17.9715    6.2471    0.0000 N   0  0
   19.0981    7.3731    0.0000 C   0  0
   19.8120    6.9608    0.0000 O   0  0
   21.5792    6.9437    0.0000 O   0  0
   22.2929    6.5315    0.0000 C   0  0
   23.0068    6.9437    0.0000 C   0  0
   23.7206    6.5315    0.0000 N   0  3
   24.4347    6.9437    0.0000 C   0  0
   23.7206    5.7072    0.0000 C   0  0
   24.4347    6.1194    0.0000 C   0  0
   20.8276    7.2497    0.0000 P   0  0
   20.4639    6.6194    0.0000 O   0  0
   20.8276    8.0012    0.0000 O   0  0
   17.2240    5.8253    0.0000 C   0  0
   17.2240    5.0000    0.0000 O   0  0
   16.5102    6.2377    0.0000 C   0  0
   18.0590    8.0447    0.0000 O   0  0
   15.7913    5.8253    0.0000 C   0  0
   15.0718    6.2377    0.0000 C   0  0
   14.3524    5.8253    0.0000 C   0  0
   13.6330    6.2377    0.0000 C   0  0
   12.9136    5.8253    0.0000 C   0  0
   12.1941    6.2377    0.0000 C   0  0
   11.4747    5.8253    0.0000 C   0  0
   10.7553    5.8253    0.0000 C   0  0
   10.0359    6.2377    0.0000 C   0  0
    9.3164    5.8253    0.0000 C   0  0
    8.5970    6.2377    0.0000 C   0  0
    7.8777    5.8253    0.0000 C   0  0
    7.1583    6.2377    0.0000 C   0  0
    6.4388    5.8253    0.0000 C   0  0
    5.7194    6.2377    0.0000 C   0  0
    5.0000    5.8253    0.0000 C   0  0
   16.2369    7.3718    0.0000 C   0  0
   15.5175    6.9608    0.0000 C   0  0
   14.7981    7.3718    0.0000 C   0  0
   14.0787    6.9608    0.0000 C   0  0
   13.3592    7.3718    0.0000 C   0  0
   12.6398    6.9608    0.0000 C   0  0
   11.9204    7.3718    0.0000 C   0  0
   11.2010    6.9608    0.0000 C   0  0
   10.4815    7.3718    0.0000 C   0  0
    9.7621    6.9608    0.0000 C   0  0
    9.0427    7.3718    0.0000 C   0  0
    8.3233    6.9608    0.0000 C   0  0
    7.6038    7.3718    0.0000 C   0  0
    6.8844    6.9608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010029

> <Synonyms>
LMSP03010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010029

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
27354

> <Molecular_Formula>
C41H82N2O6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
729.591599

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
   16.4723    6.9562    0.0000 C   0  0  1  0  0  0
   15.7602    7.3661    0.0000 C   0  0  1  0  0  0
   15.0481    6.9562    0.0000 C   0  0
   16.0606    6.2442    0.0000 N   0  0
   17.1845    7.3674    0.0000 C   0  0
   17.8967    6.9562    0.0000 O   0  0
   19.6597    6.9390    0.0000 O   0  0
   20.3717    6.5279    0.0000 C   0  0
   21.0839    6.9390    0.0000 C   0  0
   21.7960    6.5279    0.0000 N   0  3
   22.5084    6.9390    0.0000 C   0  0
   21.7960    5.7055    0.0000 C   0  0
   22.5084    6.1167    0.0000 C   0  0
   18.9099    7.2443    0.0000 P   0  0
   18.5471    6.6155    0.0000 O   0  0
   18.9099    7.9941    0.0000 O   0  0
   15.3149    5.8233    0.0000 C   0  0
   15.3149    5.0000    0.0000 O   0  0
   14.6028    6.2347    0.0000 C   0  0
   16.1479    8.0374    0.0000 O   0  0
   13.8856    5.8233    0.0000 C   0  0
   13.1679    6.2347    0.0000 C   0  0
   12.4502    5.8233    0.0000 C   0  0
   11.7325    6.2347    0.0000 C   0  0
   11.0148    5.8233    0.0000 C   0  0
   10.2970    6.2347    0.0000 C   0  0
    9.5793    5.8233    0.0000 C   0  0
    8.8616    6.2347    0.0000 C   0  0
    8.1439    5.8233    0.0000 C   0  0
    7.4262    6.2347    0.0000 C   0  0
    6.7085    5.8233    0.0000 C   0  0
    5.9909    6.2347    0.0000 C   0  0
   14.3302    7.3661    0.0000 C   0  0
   13.6125    6.9562    0.0000 C   0  0
   12.8948    7.3661    0.0000 C   0  0
   12.1771    6.9562    0.0000 C   0  0
   11.4594    7.3661    0.0000 C   0  0
   10.7417    6.9562    0.0000 C   0  0
   10.0239    7.3661    0.0000 C   0  0
    9.3062    6.9562    0.0000 C   0  0
    8.5885    7.3661    0.0000 C   0  0
    7.8708    6.9562    0.0000 C   0  0
    7.1531    7.3661    0.0000 C   0  0
    6.4354    6.9562    0.0000 C   0  0
    5.7177    7.3661    0.0000 C   0  0
    5.0000    6.9562    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010030

> <Synonyms>
LMSP03010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010030

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27355

> <Molecular_Formula>
C37H78N2O6P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
677.560299

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
   18.3842    6.9608    0.0000 C   0  0  1  0  0  0
   17.6704    7.3718    0.0000 C   0  0  1  0  0  0
   16.9566    6.9608    0.0000 C   0  0
   17.9715    6.2471    0.0000 N   0  0
   19.0981    7.3731    0.0000 C   0  0
   19.8120    6.9608    0.0000 O   0  0
   21.5792    6.9437    0.0000 O   0  0
   22.2929    6.5315    0.0000 C   0  0
   23.0068    6.9437    0.0000 C   0  0
   23.7206    6.5315    0.0000 N   0  3
   24.4347    6.9437    0.0000 C   0  0
   23.7206    5.7072    0.0000 C   0  0
   24.4347    6.1194    0.0000 C   0  0
   20.8276    7.2497    0.0000 P   0  0
   20.4639    6.6194    0.0000 O   0  0
   20.8276    8.0012    0.0000 O   0  0
   17.2240    5.8253    0.0000 C   0  0
   17.2240    5.0000    0.0000 O   0  0
   16.5102    6.2377    0.0000 C   0  0
   18.0590    8.0447    0.0000 O   0  0
   15.7913    5.8253    0.0000 C   0  0
   15.0718    6.2377    0.0000 C   0  0
   14.3524    5.8253    0.0000 C   0  0
   13.6330    6.2377    0.0000 C   0  0
   12.9136    5.8253    0.0000 C   0  0
   12.1941    6.2377    0.0000 C   0  0
   11.4747    5.8253    0.0000 C   0  0
   10.7553    5.8253    0.0000 C   0  0
   10.0359    6.2377    0.0000 C   0  0
    9.3164    5.8253    0.0000 C   0  0
    8.5970    6.2377    0.0000 C   0  0
    7.8777    5.8253    0.0000 C   0  0
    7.1583    6.2377    0.0000 C   0  0
    6.4388    5.8253    0.0000 C   0  0
    5.7194    6.2377    0.0000 C   0  0
    5.0000    5.8253    0.0000 C   0  0
   16.2369    7.3718    0.0000 C   0  0
   15.5175    6.9608    0.0000 C   0  0
   14.7981    7.3718    0.0000 C   0  0
   14.0787    6.9608    0.0000 C   0  0
   13.3592    7.3718    0.0000 C   0  0
   12.6398    6.9608    0.0000 C   0  0
   11.9204    7.3718    0.0000 C   0  0
   11.2010    6.9608    0.0000 C   0  0
   10.4815    7.3718    0.0000 C   0  0
    9.7621    6.9608    0.0000 C   0  0
    9.0427    7.3718    0.0000 C   0  0
    8.3233    6.9608    0.0000 C   0  0
    7.6038    7.3718    0.0000 C   0  0
    6.8844    6.9608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 14  7  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  4  1  0
 14  6  1  0
  2 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  3 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  CHG  1  10   1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03010031

> <Synonyms>
LMSP03010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03010031

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
27356

> <Molecular_Formula>
C41H84N2O6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
731.607249

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
   23.4083    6.3769    0.0000 C   0  0
   19.7420    6.7777    0.0000 C   0  0  1  0  0  0
   19.0950    7.1502    0.0000 C   0  0  1  0  0  0
   18.4479    6.7777    0.0000 C   0  0
   19.3680    6.1307    0.0000 N   0  0
   20.3892    7.1513    0.0000 C   0  0
   21.0364    6.7777    0.0000 O   0  0
   22.6384    6.7621    0.0000 O   0  0
   21.9572    7.0395    0.0000 P   0  0
   21.6275    6.4681    0.0000 O   0  0
   21.9572    7.7208    0.0000 O   0  0
   18.6903    5.7483    0.0000 C   0  0
   18.6903    5.0000    0.0000 O   0  0
   18.0433    6.1221    0.0000 C   0  0
   19.4473    7.7603    0.0000 O   0  0
   17.3908    5.7483    0.0000 C   0  0
   16.7387    6.1221    0.0000 C   0  0
   16.0865    5.7483    0.0000 C   0  0
   15.4344    6.1221    0.0000 C   0  0
   14.7822    5.7483    0.0000 C   0  0
   14.1301    6.1221    0.0000 C   0  0
   13.4779    5.7483    0.0000 C   0  0
   12.8258    6.1221    0.0000 C   0  0
   12.1737    5.7483    0.0000 C   0  0
   11.5215    6.1221    0.0000 C   0  0
   10.8694    5.7483    0.0000 C   0  0
   10.2172    6.1221    0.0000 C   0  0
    9.5651    5.7483    0.0000 C   0  0
    8.9129    6.1221    0.0000 C   0  0
    8.2608    5.7483    0.0000 C   0  0
    7.6086    6.1221    0.0000 C   0  0
    6.9564    5.7483    0.0000 C   0  0
    6.3043    6.1221    0.0000 C   0  0
    5.6521    5.7483    0.0000 C   0  0
    5.0000    6.1221    0.0000 C   0  0
   17.7957    7.1501    0.0000 C   0  0
   17.1436    6.7777    0.0000 C   0  0
   16.4914    7.1501    0.0000 C   0  0
   15.8392    6.7777    0.0000 C   0  0
   15.1871    7.1501    0.0000 C   0  0
   14.5350    6.7777    0.0000 C   0  0
   13.8829    7.1501    0.0000 C   0  0
   13.2307    6.7777    0.0000 C   0  0
   12.5786    7.1501    0.0000 C   0  0
   11.9264    6.7777    0.0000 C   0  0
   24.2042    6.8364    0.0000 C   0  0
   25.0000    6.3769    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  2  5  1  6
  6  2  1  0
  7  6  1  0
  9  8  1  0
  9 10  1  0
  9 11  2  0
 12 13  2  0
 12 14  1  0
 12  5  1  0
  9  7  1  0
  3 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  4 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  8  1  1  0
 46  1  1  0
 47 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03020001

> <Synonyms>
LMSP03020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03020001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)\C=C\CCCCCCCCC

> <MMDid>
27357

> <Molecular_Formula>
C38H77N2O6P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.551925

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
   23.3262    6.9443    0.0000 C   0  0
   22.2298    7.2371    0.0000 C   0  0
   21.6604    6.2462    0.0000 C   0  0  1  0  0  0
   22.7581    6.5418    0.0000 C   0  0
   23.8573    6.2462    0.0000 C   0  0  1  0  0  0
   24.4240    7.2371    0.0000 C   0  0
   21.5634    7.0586    0.0000 O   0  0
   22.7546    7.4163    0.0000 O   0  0
   23.7285    7.4434    0.0000 O   0  0
   24.6213    6.4965    0.0000 O   0  0
   25.0000    7.0916    0.0000 O   0  0
   18.3423    6.6089    0.0000 C   0  0  1  0  0  0
   17.7566    6.9460    0.0000 C   0  0  1  0  0  0
   17.1710    6.6089    0.0000 C   0  0
   18.0037    6.0234    0.0000 N   0  0
   18.9279    6.9470    0.0000 C   0  0
   19.5136    6.6089    0.0000 O   0  0
   20.9636    6.5948    0.0000 O   0  0
   20.3470    6.8458    0.0000 P   0  0
   20.0487    6.3287    0.0000 O   0  0
   20.3470    7.4625    0.0000 O   0  0
   17.3903    5.6773    0.0000 C   0  0
   17.3903    5.0000    0.0000 O   0  0
   16.8048    6.0155    0.0000 C   0  0
   18.0754    7.4982    0.0000 O   0  0
   16.2143    5.6773    0.0000 C   0  0
   15.6241    6.0155    0.0000 C   0  0
   15.0338    5.6773    0.0000 C   0  0
   14.4436    6.0155    0.0000 C   0  0
   13.8534    5.6773    0.0000 C   0  0
   13.2632    6.0155    0.0000 C   0  0
   12.6729    5.6773    0.0000 C   0  0
   12.0827    6.0155    0.0000 C   0  0
   11.4925    5.6773    0.0000 C   0  0
   10.9023    6.0155    0.0000 C   0  0
   10.3120    5.6773    0.0000 C   0  0
    9.7218    6.0155    0.0000 C   0  0
    9.1316    5.6773    0.0000 C   0  0
    8.5413    6.0155    0.0000 C   0  0
    7.9511    5.6773    0.0000 C   0  0
    7.3609    6.0155    0.0000 C   0  0
    6.7707    5.6773    0.0000 C   0  0
    6.1804    6.0155    0.0000 C   0  0
    5.5902    5.6773    0.0000 C   0  0
    5.0000    6.0155    0.0000 C   0  0
   16.5807    6.9459    0.0000 C   0  0
   15.9905    6.6089    0.0000 C   0  0
   15.4003    6.9459    0.0000 C   0  0
   14.8101    6.6089    0.0000 C   0  0
   14.2198    6.9459    0.0000 C   0  0
   13.6296    6.6089    0.0000 C   0  0
   13.0394    6.9459    0.0000 C   0  0
   12.4491    6.6089    0.0000 C   0  0
   11.8589    6.9459    0.0000 C   0  0
   11.2687    6.6089    0.0000 C   0  0
   10.6785    6.9459    0.0000 C   0  0
   10.0882    6.6089    0.0000 C   0  0
    9.4935    6.9523    0.0000 C   0  0
    8.8988    6.6089    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  5  6  1  0
  5  4  1  1
  3  4  1  1
  2  7  1  0
  4  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  6
 16 12  1  0
 17 16  1  0
 19 18  1  0
 19 20  1  0
 19 21  2  0
 22 23  2  0
 22 24  1  0
 22 15  1  0
 19 17  1  0
 13 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 18  3  1  0
 58 57  1  0
 59 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP03030001

> <Synonyms>
LMSP03030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP03030001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27358

> <Molecular_Formula>
C46H90NO11P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.625151

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
   19.2195    6.7663    0.0000 C   0  0
   18.4921    7.0624    0.0000 P   0  0
   18.1401    6.4522    0.0000 O   0  0
   18.4921    7.7899    0.0000 O   0  0
   17.4259    6.8261    0.0000 O   0  0
   16.7357    7.2235    0.0000 C   0  0
   16.0453    6.8261    0.0000 C   0  0  1  0  0  0
   15.3550    7.2235    0.0000 C   0  0  1  0  0  0
   14.6646    6.8261    0.0000 C   0  0
   13.9742    7.2235    0.0000 C   0  0
   15.6462    6.1357    0.0000 N   0  0
   13.2840    6.8261    0.0000 C   0  0
   12.5936    7.2235    0.0000 C   0  0
   11.9034    6.8261    0.0000 C   0  0
   11.2130    7.2235    0.0000 C   0  0
   10.5226    6.8261    0.0000 C   0  0
    9.8324    7.2235    0.0000 C   0  0
    9.1420    6.8261    0.0000 C   0  0
    8.4517    7.2235    0.0000 C   0  0
    7.7613    6.8261    0.0000 C   0  0
    7.0710    7.2235    0.0000 C   0  0
    6.3808    6.8261    0.0000 C   0  0
    5.6904    7.2251    0.0000 C   0  0
    5.0000    6.8261    0.0000 C   0  0
   15.7539    7.9146    0.0000 O   0  0
   19.8907    7.1538    0.0000 C   0  0
   20.5619    6.7663    0.0000 N   0  0
   14.8987    5.7042    0.0000 C   0  0
   14.1512    6.1357    0.0000 C   0  0
   13.4036    5.7042    0.0000 C   0  0
   12.6561    6.1357    0.0000 C   0  0
   11.9085    5.7042    0.0000 C   0  0
   11.1611    6.1357    0.0000 C   0  0
   10.4135    5.7042    0.0000 C   0  0
    9.6660    6.1357    0.0000 C   0  0
    8.9184    5.7042    0.0000 C   0  0
    8.1709    6.1357    0.0000 C   0  0
    7.4234    5.7042    0.0000 C   0  0
    6.6758    6.1357    0.0000 C   0  0
    5.9283    5.7042    0.0000 C   0  0
   14.8987    5.0000    0.0000 O   0  0
    5.1368    6.1611    0.0000 C   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 11  1  6
  8 25  1  1
 26  1  1  0
 27 26  1  0
 28 11  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 28 41  2  0
 40 42  1  0
  5  2  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP04000001

> <Synonyms>
LMSP04000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP04000001

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)CCN)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27359

> <Molecular_Formula>
C34H69N2O5P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.49441

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
   16.4808    6.9577    0.0000 C   0  0  1  0  0  0
   15.7683    7.3680    0.0000 C   0  0  1  0  0  0
   15.0554    6.9577    0.0000 C   0  0
   16.0688    6.2452    0.0000 N   0  0
   17.1936    7.3692    0.0000 C   0  0
   17.9063    6.9577    0.0000 O   0  0
   15.3224    5.8240    0.0000 C   0  0
   15.3224    5.0000    0.0000 O   0  0
   14.6099    6.2358    0.0000 C   0  0
   16.1561    8.0399    0.0000 O   0  0
   13.8921    5.8240    0.0000 C   0  0
   13.1738    6.2358    0.0000 C   0  0
   12.4556    5.8240    0.0000 C   0  0
   11.7374    6.2358    0.0000 C   0  0
   11.0191    5.8240    0.0000 C   0  0
   10.3009    6.2358    0.0000 C   0  0
    9.5827    5.8240    0.0000 C   0  0
    8.8645    6.2358    0.0000 C   0  0
    8.1462    5.8240    0.0000 C   0  0
    7.4280    6.2358    0.0000 C   0  0
    6.7098    5.8240    0.0000 C   0  0
    5.9915    6.2358    0.0000 C   0  0
   14.3369    7.3679    0.0000 C   0  0
   13.6187    6.9577    0.0000 C   0  0
   12.9004    7.3679    0.0000 C   0  0
   12.1822    6.9577    0.0000 C   0  0
   11.4640    7.3679    0.0000 C   0  0
   10.7458    6.9577    0.0000 C   0  0
   10.0275    7.3679    0.0000 C   0  0
    9.3093    6.9577    0.0000 C   0  0
    8.5911    7.3679    0.0000 C   0  0
    7.8728    6.9577    0.0000 C   0  0
    7.1546    7.3679    0.0000 C   0  0
    6.4364    6.9577    0.0000 C   0  0
    5.7182    7.3679    0.0000 C   0  0
    5.0000    6.9577    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP05010030

> <Synonyms>
LMSP05010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP05010030

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27360

> <Molecular_Formula>
C32H65NO3

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.496444

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
    7.1420    6.1522    0.0000 C   0  0
    7.8072    5.7682    0.0000 C   0  0
    8.4724    6.1522    0.0000 C   0  0
    9.1376    5.7682    0.0000 C   0  0
    9.8029    6.1522    0.0000 C   0  0
   10.4681    5.7682    0.0000 C   0  0
   11.1333    6.1522    0.0000 C   0  0
   11.7986    5.7682    0.0000 C   0  0
   12.4638    6.1522    0.0000 C   0  0
   13.1289    5.7682    0.0000 C   0  0
   13.7942    6.1522    0.0000 C   0  0
   14.4594    5.0000    0.0000 O   0  0
   14.4594    5.7681    0.0000 C   0  0
   15.3624    7.9406    0.0000 O   0  0
   15.2594    6.2261    0.0000 N   0  0
    5.0000    6.8909    0.0000 C   0  0
    5.6653    7.2750    0.0000 C   0  0
    6.3305    6.8910    0.0000 C   0  0
    6.9956    7.2751    0.0000 C   0  0
    7.6609    6.8910    0.0000 C   0  0
    8.3262    7.2751    0.0000 C   0  0
    8.9913    6.8911    0.0000 C   0  0
    9.6566    7.2752    0.0000 C   0  0
   10.3218    6.8911    0.0000 C   0  0
   10.9869    7.2753    0.0000 C   0  0
   11.6522    6.8912    0.0000 C   0  0
   12.3174    7.2753    0.0000 C   0  0
   12.9827    6.8913    0.0000 C   0  0
   13.6479    7.2753    0.0000 C   0  0
   14.3131    6.8913    0.0000 C   0  0
   14.9783    7.2754    0.0000 C   0  0  2  0  0  0
   15.6435    6.8914    0.0000 C   0  0  2  0  0  0
   16.3087    7.2754    0.0000 C   0  0
   17.1162    6.8993    0.0000 O   0  0
   21.0279    7.8063    0.0000 C   0  0  2  0  0  0
   20.4062    6.7294    0.0000 C   0  0  2  0  0  0
   19.2031    7.0446    0.0000 O   0  0
   18.0074    6.7026    0.0000 C   0  0  2  0  0  0
   18.6291    7.7797    0.0000 C   0  0
   19.8322    7.4647    0.0000 C   0  0
   21.6604    7.6369    0.0000 O   0  0
   17.9245    7.5910    0.0000 O   0  0
   21.0229    6.8946    0.0000 C   0  0
   21.4115    6.6702    0.0000 O   0  0
   20.3754    8.0078    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 13 11  1  0
 13 12  2  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  2  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 15 13  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 35 41  1  0
 35 36  1  1
 38 37  1  1
 36 37  1  1
 32 15  1  6
 31 14  1  1
 39 42  1  0
 36 43  1  0
 43 44  1  0
 40 45  1  0
 34 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA01

> <Synonyms>
LMSP0501AA01

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA01

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCC

> <MMDid>
27361

> <Molecular_Formula>
C36H69NO8

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.502319

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
   16.2224    6.8422    0.0000 C   0  0  1  0  0  0
   15.5519    7.2283    0.0000 C   0  0  1  0  0  0
   14.8813    6.8422    0.0000 C   0  0
   15.8348    6.1717    0.0000 N   0  0
   16.8931    7.2294    0.0000 C   0  0
   17.5638    6.8422    0.0000 O   0  0
   15.1324    5.7754    0.0000 C   0  0
   15.1324    5.0000    0.0000 O   0  0
   14.4620    6.1628    0.0000 C   0  0
   15.9170    7.8605    0.0000 O   0  0
   21.5151    7.5189    0.0000 C   0  0  2  0  0  0
   20.8883    6.4333    0.0000 C   0  0  2  0  0  0
   19.6754    6.7510    0.0000 O   0  0
   18.4700    6.4062    0.0000 C   0  0  2  0  0  0
   19.0968    7.4921    0.0000 C   0  0
   20.3097    7.1745    0.0000 C   0  0
   22.1528    7.3482    0.0000 O   0  0
   18.3864    7.3019    0.0000 O   0  0
   21.5101    6.5998    0.0000 C   0  0
   21.9019    6.3736    0.0000 O   0  0
   20.8573    7.7220    0.0000 O   0  0
   13.7859    5.7754    0.0000 C   0  0
   13.1101    6.1628    0.0000 C   0  0
   12.4342    5.7754    0.0000 C   0  0
   11.7584    6.1628    0.0000 C   0  0
   11.0826    5.7754    0.0000 C   0  0
   10.4067    6.1628    0.0000 C   0  0
    9.7309    5.7754    0.0000 C   0  0
    9.0550    6.1628    0.0000 C   0  0
    8.3792    5.7754    0.0000 C   0  0
    7.7034    6.1628    0.0000 C   0  0
    7.0275    5.7754    0.0000 C   0  0
    6.3517    6.1628    0.0000 C   0  0
    5.6758    5.7754    0.0000 C   0  0
    5.0000    6.1628    0.0000 C   0  0
   14.2055    7.2282    0.0000 C   0  0
   13.5297    6.8422    0.0000 C   0  0
   12.8538    7.2282    0.0000 C   0  0
   12.1780    6.8422    0.0000 C   0  0
   11.5021    7.2282    0.0000 C   0  0
   10.8263    6.8422    0.0000 C   0  0
   10.1505    7.2282    0.0000 C   0  0
    9.4746    6.8422    0.0000 C   0  0
    8.7988    7.2282    0.0000 C   0  0
    8.1229    6.8422    0.0000 C   0  0
    7.4471    7.2282    0.0000 C   0  0
    6.7713    6.8422    0.0000 C   0  0
    6.0954    7.2282    0.0000 C   0  0
    5.4196    6.8422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA03

> <Synonyms>
LMSP0501AA03

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA03

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27362

> <Molecular_Formula>
C40H77NO8

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
699.564919

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
   16.2224    6.8422    0.0000 C   0  0  1  0  0  0
   15.5519    7.2283    0.0000 C   0  0  1  0  0  0
   14.8813    6.8422    0.0000 C   0  0
   15.8348    6.1717    0.0000 N   0  0
   16.8931    7.2294    0.0000 C   0  0
   17.5638    6.8422    0.0000 O   0  0
   15.1324    5.7754    0.0000 C   0  0
   15.1324    5.0000    0.0000 O   0  0
   14.4620    6.1628    0.0000 C   0  0
   15.9170    7.8605    0.0000 O   0  0
   21.5151    7.5189    0.0000 C   0  0  2  0  0  0
   20.8883    6.4333    0.0000 C   0  0  2  0  0  0
   19.6754    6.7510    0.0000 O   0  0
   18.4700    6.4062    0.0000 C   0  0  2  0  0  0
   19.0968    7.4921    0.0000 C   0  0
   20.3097    7.1745    0.0000 C   0  0
   22.1528    7.3482    0.0000 O   0  0
   18.3864    7.3019    0.0000 O   0  0
   21.5101    6.5998    0.0000 C   0  0
   21.9019    6.3736    0.0000 O   0  0
   20.8573    7.7220    0.0000 O   0  0
   13.7859    5.7754    0.0000 C   0  0
   13.1101    6.1628    0.0000 C   0  0
   12.4342    5.7754    0.0000 C   0  0
   11.7584    6.1628    0.0000 C   0  0
   11.0826    5.7754    0.0000 C   0  0
   10.4067    6.1628    0.0000 C   0  0
    9.7309    5.7754    0.0000 C   0  0
    9.0550    6.1628    0.0000 C   0  0
    8.3792    5.7754    0.0000 C   0  0
    7.7034    6.1628    0.0000 C   0  0
    7.0275    5.7754    0.0000 C   0  0
    6.3517    6.1628    0.0000 C   0  0
    5.6758    5.7754    0.0000 C   0  0
    5.0000    6.1628    0.0000 C   0  0
   14.2055    7.2282    0.0000 C   0  0
   13.5297    6.8422    0.0000 C   0  0
   12.8538    7.2282    0.0000 C   0  0
   12.1780    6.8422    0.0000 C   0  0
   11.5021    7.2282    0.0000 C   0  0
   10.8263    6.8422    0.0000 C   0  0
   10.1505    7.2282    0.0000 C   0  0
    9.4746    6.8422    0.0000 C   0  0
    8.7988    7.2282    0.0000 C   0  0
    8.1229    6.8422    0.0000 C   0  0
    7.4471    7.2282    0.0000 C   0  0
    6.7713    6.8422    0.0000 C   0  0
    6.0954    7.2282    0.0000 C   0  0
    5.4196    6.8422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA04

> <Synonyms>
LMSP0501AA04

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA04

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC

> <MMDid>
27363

> <Molecular_Formula>
C40H79NO8

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.580569

$$$$

  SciTegic01210910592D

 51 51  0  0  0  0            999 V2000
   17.6006    6.8461    0.0000 C   0  0  1  0  0  0
   16.9287    7.2330    0.0000 C   0  0  1  0  0  0
   16.2566    6.8461    0.0000 C   0  0
   17.2122    6.1742    0.0000 N   0  0
   18.2727    7.2341    0.0000 C   0  0
   18.9448    6.8461    0.0000 O   0  0
   16.5083    5.7771    0.0000 C   0  0
   16.5083    5.0000    0.0000 O   0  0
   15.8364    6.1653    0.0000 C   0  0
   17.2945    7.8665    0.0000 O   0  0
   22.9045    7.5242    0.0000 C   0  0  2  0  0  0
   22.2764    6.4363    0.0000 C   0  0  2  0  0  0
   21.0609    6.7547    0.0000 O   0  0
   19.8529    6.4092    0.0000 C   0  0  2  0  0  0
   20.4811    7.4973    0.0000 C   0  0
   21.6965    7.1791    0.0000 C   0  0
   23.5435    7.3531    0.0000 O   0  0
   19.7692    7.3067    0.0000 O   0  0
   22.8995    6.6031    0.0000 C   0  0
   23.2921    6.3764    0.0000 O   0  0
   22.2453    7.7278    0.0000 O   0  0
   15.1590    5.7771    0.0000 C   0  0
   14.4817    6.1653    0.0000 C   0  0
   13.8045    5.7771    0.0000 C   0  0
   13.1272    6.1653    0.0000 C   0  0
   12.4499    5.7771    0.0000 C   0  0
   11.7727    6.1653    0.0000 C   0  0
   11.0954    5.7771    0.0000 C   0  0
   10.4181    6.1653    0.0000 C   0  0
    9.7409    5.7771    0.0000 C   0  0
    9.0636    6.1653    0.0000 C   0  0
    8.3863    5.7771    0.0000 C   0  0
    7.7091    6.1653    0.0000 C   0  0
    7.0318    5.7771    0.0000 C   0  0
    6.3545    6.1653    0.0000 C   0  0
    5.6773    5.7771    0.0000 C   0  0
    5.0000    6.1653    0.0000 C   0  0
   15.5795    7.2329    0.0000 C   0  0
   14.9022    6.8461    0.0000 C   0  0
   14.2249    7.2329    0.0000 C   0  0
   13.5477    6.8461    0.0000 C   0  0
   12.8704    7.2329    0.0000 C   0  0
   12.1931    6.8461    0.0000 C   0  0
   11.5159    7.2329    0.0000 C   0  0
   10.8386    6.8461    0.0000 C   0  0
   10.1613    7.2329    0.0000 C   0  0
    9.4841    6.8461    0.0000 C   0  0
    8.8068    7.2329    0.0000 C   0  0
    8.1295    6.8461    0.0000 C   0  0
    7.4523    7.2329    0.0000 C   0  0
    6.7750    6.8461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA05

> <Synonyms>
LMSP0501AA05

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA05

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27364

> <Molecular_Formula>
C42H81NO8

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.596219

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
   18.9825    6.8497    0.0000 C   0  0  1  0  0  0
   18.3093    7.2374    0.0000 C   0  0  1  0  0  0
   17.6359    6.8497    0.0000 C   0  0
   18.5933    6.1765    0.0000 N   0  0
   19.6559    7.2385    0.0000 C   0  0
   20.3293    6.8497    0.0000 O   0  0
   17.8881    5.7786    0.0000 C   0  0
   17.8881    5.0000    0.0000 O   0  0
   17.2149    6.1676    0.0000 C   0  0
   18.6758    7.8721    0.0000 O   0  0
   24.2967    7.5292    0.0000 C   0  0  2  0  0  0
   23.6674    6.4391    0.0000 C   0  0  2  0  0  0
   22.4495    6.7581    0.0000 O   0  0
   21.2392    6.4119    0.0000 C   0  0  2  0  0  0
   21.8686    7.5022    0.0000 C   0  0
   23.0864    7.1834    0.0000 C   0  0
   24.9370    7.3577    0.0000 O   0  0
   21.1553    7.3113    0.0000 O   0  0
   24.2917    6.6063    0.0000 C   0  0
   24.6851    6.3791    0.0000 O   0  0
   23.6362    7.7331    0.0000 O   0  0
   16.5361    5.7786    0.0000 C   0  0
   15.8575    6.1676    0.0000 C   0  0
   15.1789    5.7786    0.0000 C   0  0
   14.5003    6.1676    0.0000 C   0  0
   13.8217    5.7786    0.0000 C   0  0
   13.1431    6.1676    0.0000 C   0  0
   12.4645    5.7786    0.0000 C   0  0
   11.7859    6.1676    0.0000 C   0  0
   11.1073    5.7786    0.0000 C   0  0
   10.4287    6.1676    0.0000 C   0  0
    9.7501    5.7786    0.0000 C   0  0
    9.0716    6.1676    0.0000 C   0  0
    8.3930    5.7786    0.0000 C   0  0
    7.7144    6.1676    0.0000 C   0  0
    7.0358    5.7786    0.0000 C   0  0
    6.3572    6.1676    0.0000 C   0  0
    5.6786    5.7786    0.0000 C   0  0
    5.0000    6.1676    0.0000 C   0  0
   16.9574    7.2373    0.0000 C   0  0
   16.2788    6.8497    0.0000 C   0  0
   15.6002    7.2373    0.0000 C   0  0
   14.9216    6.8497    0.0000 C   0  0
   14.2430    7.2373    0.0000 C   0  0
   13.5644    6.8497    0.0000 C   0  0
   12.8858    7.2373    0.0000 C   0  0
   12.2072    6.8497    0.0000 C   0  0
   11.5286    7.2373    0.0000 C   0  0
   10.8500    6.8497    0.0000 C   0  0
   10.1714    7.2373    0.0000 C   0  0
    9.4928    6.8497    0.0000 C   0  0
    8.8143    7.2373    0.0000 C   0  0
    8.1357    6.8497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA06

> <Synonyms>
LMSP0501AA06

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA06

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27365

> <Molecular_Formula>
C44H85NO8

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.627519

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
   19.4074    6.7373    0.0000 C   0  0  1  0  0  0
   18.7751    7.1014    0.0000 C   0  0  1  0  0  0
   18.1426    6.7373    0.0000 C   0  0
   19.0419    6.1050    0.0000 N   0  0
   20.0398    7.1025    0.0000 C   0  0
   20.6723    6.7373    0.0000 O   0  0
   18.3795    5.7313    0.0000 C   0  0
   18.3795    5.0000    0.0000 O   0  0
   17.7472    6.0966    0.0000 C   0  0
   19.1193    7.6976    0.0000 O   0  0
   24.3986    7.3755    0.0000 C   0  0  2  0  0  0
   23.8075    6.3516    0.0000 C   0  0  2  0  0  0
   22.6637    6.6513    0.0000 O   0  0
   21.5269    6.3261    0.0000 C   0  0  2  0  0  0
   22.1180    7.3501    0.0000 C   0  0
   23.2618    7.0507    0.0000 C   0  0
   25.0000    7.2144    0.0000 O   0  0
   21.4481    7.1708    0.0000 O   0  0
   24.3939    6.5087    0.0000 C   0  0
   24.7634    6.2953    0.0000 O   0  0
   23.7782    7.5670    0.0000 O   0  0
   17.1096    5.7313    0.0000 C   0  0
   16.4723    6.0966    0.0000 C   0  0
   15.8349    5.7313    0.0000 C   0  0
   15.1976    6.0966    0.0000 C   0  0
   14.5602    5.7313    0.0000 C   0  0
   13.9229    6.0966    0.0000 C   0  0
   13.2855    5.7313    0.0000 C   0  0
   12.6482    6.0966    0.0000 C   0  0
   12.0108    5.7313    0.0000 C   0  0
   11.3735    6.0966    0.0000 C   0  0
   10.7361    5.7313    0.0000 C   0  0
   10.0988    6.0966    0.0000 C   0  0
    9.4614    5.7313    0.0000 C   0  0
    8.8241    6.0966    0.0000 C   0  0
    8.1867    5.7313    0.0000 C   0  0
    7.5494    6.0966    0.0000 C   0  0
    6.9120    5.7313    0.0000 C   0  0
    6.2747    6.0966    0.0000 C   0  0
    5.6373    5.7313    0.0000 C   0  0
    5.0000    6.0966    0.0000 C   0  0
   17.5053    7.1013    0.0000 C   0  0
   16.8680    6.7373    0.0000 C   0  0
   16.2306    7.1013    0.0000 C   0  0
   15.5933    6.7373    0.0000 C   0  0
   14.9559    7.1013    0.0000 C   0  0
   14.3186    6.7373    0.0000 C   0  0
   13.6812    7.1013    0.0000 C   0  0
   13.0439    6.7373    0.0000 C   0  0
   12.4065    7.1013    0.0000 C   0  0
   11.7692    6.7373    0.0000 C   0  0
   11.1318    7.1013    0.0000 C   0  0
   10.4945    6.7373    0.0000 C   0  0
    9.8571    7.1013    0.0000 C   0  0
    9.2198    6.7373    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  3 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA07

> <Synonyms>
LMSP0501AA07

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA07

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27366

> <Molecular_Formula>
C46H89NO8

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.658819

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
   19.7424    6.6332    0.0000 C   0  0  1  0  0  0
   19.1480    6.9755    0.0000 C   0  0  1  0  0  0
   18.5534    6.6332    0.0000 C   0  0
   19.3988    6.0388    0.0000 N   0  0
   20.3370    6.9765    0.0000 C   0  0
   20.9316    6.6332    0.0000 O   0  0
   18.7761    5.6875    0.0000 C   0  0
   18.7761    5.0000    0.0000 O   0  0
   18.1817    6.0309    0.0000 C   0  0
   19.4717    7.5359    0.0000 O   0  0
   24.4346    7.2331    0.0000 C   0  0  2  0  0  0
   23.8790    6.2706    0.0000 C   0  0  2  0  0  0
   22.8037    6.5523    0.0000 O   0  0
   21.7350    6.2467    0.0000 C   0  0  2  0  0  0
   22.2907    7.2093    0.0000 C   0  0
   23.3660    6.9278    0.0000 C   0  0
   25.0000    7.0818    0.0000 O   0  0
   21.6609    7.0407    0.0000 O   0  0
   24.4302    6.4183    0.0000 C   0  0
   24.7776    6.2177    0.0000 O   0  0
   23.8514    7.4132    0.0000 O   0  0
   17.5824    5.6875    0.0000 C   0  0
   16.9832    6.0309    0.0000 C   0  0
   16.3841    5.6875    0.0000 C   0  0
   15.7849    6.0309    0.0000 C   0  0
   15.1857    5.6875    0.0000 C   0  0
   14.5866    6.0309    0.0000 C   0  0
   13.9874    5.6875    0.0000 C   0  0
   13.3883    6.0309    0.0000 C   0  0
   12.7891    5.6875    0.0000 C   0  0
   12.1899    6.0309    0.0000 C   0  0
   11.5908    5.6875    0.0000 C   0  0
   10.9916    6.0309    0.0000 C   0  0
   10.3925    5.6875    0.0000 C   0  0
    9.7933    5.6875    0.0000 C   0  0
    9.1941    6.0309    0.0000 C   0  0
    8.5950    5.6875    0.0000 C   0  0
    7.9958    6.0309    0.0000 C   0  0
    7.3966    5.6875    0.0000 C   0  0
    6.7975    6.0309    0.0000 C   0  0
    6.1983    5.6875    0.0000 C   0  0
    5.5992    6.0309    0.0000 C   0  0
    5.0000    5.6875    0.0000 C   0  0
   17.9544    6.9754    0.0000 C   0  0
   17.3552    6.6332    0.0000 C   0  0
   16.7560    6.9754    0.0000 C   0  0
   16.1569    6.6332    0.0000 C   0  0
   15.5577    6.9754    0.0000 C   0  0
   14.9586    6.6332    0.0000 C   0  0
   14.3594    6.9754    0.0000 C   0  0
   13.7602    6.6332    0.0000 C   0  0
   13.1611    6.9754    0.0000 C   0  0
   12.5619    6.6332    0.0000 C   0  0
   11.9628    6.9754    0.0000 C   0  0
   11.3636    6.6332    0.0000 C   0  0
   10.7644    6.9754    0.0000 C   0  0
   10.1653    6.6332    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA08

> <Synonyms>
LMSP0501AA08

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA08

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27367

> <Molecular_Formula>
C48H91NO8

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.674469

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
   20.0396    6.5409    0.0000 C   0  0  1  0  0  0
   19.4788    6.8638    0.0000 C   0  0  1  0  0  0
   18.9179    6.5409    0.0000 C   0  0
   19.7155    5.9801    0.0000 N   0  0
   20.6006    6.8648    0.0000 C   0  0
   21.1616    6.5409    0.0000 O   0  0
   19.1280    5.6486    0.0000 C   0  0
   19.1280    5.0000    0.0000 O   0  0
   18.5671    5.9726    0.0000 C   0  0
   19.7842    7.3926    0.0000 O   0  0
   24.4666    7.1069    0.0000 C   0  0  2  0  0  0
   23.9424    6.1988    0.0000 C   0  0  2  0  0  0
   22.9278    6.4646    0.0000 O   0  0
   21.9196    6.1762    0.0000 C   0  0  2  0  0  0
   22.4439    7.0844    0.0000 C   0  0
   23.4583    6.8188    0.0000 C   0  0
   25.0000    6.9641    0.0000 O   0  0
   21.8497    6.9254    0.0000 O   0  0
   24.4624    6.3381    0.0000 C   0  0
   24.7901    6.1489    0.0000 O   0  0
   23.9164    7.2768    0.0000 O   0  0
   18.0017    5.6486    0.0000 C   0  0
   17.4364    5.9726    0.0000 C   0  0
   16.8711    5.6486    0.0000 C   0  0
   16.3058    5.9726    0.0000 C   0  0
   15.7405    5.6486    0.0000 C   0  0
   15.1752    5.9726    0.0000 C   0  0
   14.6099    5.6486    0.0000 C   0  0
   14.0447    5.9726    0.0000 C   0  0
   13.4794    5.6486    0.0000 C   0  0
   12.9141    5.9726    0.0000 C   0  0
   12.3488    5.6486    0.0000 C   0  0
   11.7835    5.9726    0.0000 C   0  0
   11.2182    5.6486    0.0000 C   0  0
   10.6529    5.9726    0.0000 C   0  0
   10.0876    5.6486    0.0000 C   0  0
    9.5223    5.6486    0.0000 C   0  0
    8.9570    5.9726    0.0000 C   0  0
    8.3917    5.6486    0.0000 C   0  0
    7.8265    5.9726    0.0000 C   0  0
    7.2612    5.6486    0.0000 C   0  0
    6.6959    5.9726    0.0000 C   0  0
    6.1306    5.6486    0.0000 C   0  0
    5.5653    5.9726    0.0000 C   0  0
    5.0000    5.6486    0.0000 C   0  0
   18.3526    6.8637    0.0000 C   0  0
   17.7874    6.5409    0.0000 C   0  0
   17.2221    6.8637    0.0000 C   0  0
   16.6568    6.5409    0.0000 C   0  0
   16.0915    6.8637    0.0000 C   0  0
   15.5262    6.5409    0.0000 C   0  0
   14.9609    6.8637    0.0000 C   0  0
   14.3956    6.5409    0.0000 C   0  0
   13.8303    6.8637    0.0000 C   0  0
   13.2650    6.5409    0.0000 C   0  0
   12.6997    6.8637    0.0000 C   0  0
   12.1344    6.5409    0.0000 C   0  0
   11.5692    6.8637    0.0000 C   0  0
   11.0039    6.5409    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  3 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA10

> <Synonyms>
LMSP0501AA10

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA10

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27368

> <Molecular_Formula>
C50H95NO8

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.705769

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
   20.0396    6.5409    0.0000 C   0  0  1  0  0  0
   19.4788    6.8638    0.0000 C   0  0  1  0  0  0
   18.9179    6.5409    0.0000 C   0  0
   19.7155    5.9801    0.0000 N   0  0
   20.6006    6.8648    0.0000 C   0  0
   21.1616    6.5409    0.0000 O   0  0
   19.1280    5.6486    0.0000 C   0  0
   19.1280    5.0000    0.0000 O   0  0
   18.5671    5.9726    0.0000 C   0  0
   19.7842    7.3926    0.0000 O   0  0
   24.4666    7.1069    0.0000 C   0  0  2  0  0  0
   23.9424    6.1988    0.0000 C   0  0  2  0  0  0
   22.9278    6.4646    0.0000 O   0  0
   21.9196    6.1762    0.0000 C   0  0  2  0  0  0
   22.4439    7.0844    0.0000 C   0  0
   23.4583    6.8188    0.0000 C   0  0
   25.0000    6.9641    0.0000 O   0  0
   21.8497    6.9254    0.0000 O   0  0
   24.4624    6.3381    0.0000 C   0  0
   24.7901    6.1489    0.0000 O   0  0
   23.9164    7.2768    0.0000 O   0  0
   18.0017    5.6486    0.0000 C   0  0
   17.4364    5.9726    0.0000 C   0  0
   16.8711    5.6486    0.0000 C   0  0
   16.3058    5.9726    0.0000 C   0  0
   15.7405    5.6486    0.0000 C   0  0
   15.1752    5.9726    0.0000 C   0  0
   14.6099    5.6486    0.0000 C   0  0
   14.0447    5.9726    0.0000 C   0  0
   13.4794    5.6486    0.0000 C   0  0
   12.9141    5.9726    0.0000 C   0  0
   12.3488    5.6486    0.0000 C   0  0
   11.7835    5.9726    0.0000 C   0  0
   11.2182    5.6486    0.0000 C   0  0
   10.6529    5.9726    0.0000 C   0  0
   10.0876    5.6486    0.0000 C   0  0
    9.5223    5.9726    0.0000 C   0  0
    8.9570    5.6486    0.0000 C   0  0
    8.3917    5.9726    0.0000 C   0  0
    7.8265    5.6486    0.0000 C   0  0
    7.2612    5.9726    0.0000 C   0  0
    6.6959    5.6486    0.0000 C   0  0
    6.1306    5.9726    0.0000 C   0  0
    5.5653    5.6486    0.0000 C   0  0
    5.0000    5.9726    0.0000 C   0  0
   18.3526    6.8637    0.0000 C   0  0
   17.7874    6.5409    0.0000 C   0  0
   17.2221    6.8637    0.0000 C   0  0
   16.6568    6.5409    0.0000 C   0  0
   16.0915    6.8637    0.0000 C   0  0
   15.5262    6.5409    0.0000 C   0  0
   14.9609    6.8637    0.0000 C   0  0
   14.3956    6.5409    0.0000 C   0  0
   13.8303    6.8637    0.0000 C   0  0
   13.2650    6.5409    0.0000 C   0  0
   12.6997    6.8637    0.0000 C   0  0
   12.1344    6.5409    0.0000 C   0  0
   11.5692    6.8637    0.0000 C   0  0
   11.0039    6.5409    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  3 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA11

> <Synonyms>
LMSP0501AA11

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA11

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27369

> <Molecular_Formula>
C50H97NO8

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.721419

$$$$

  SciTegic01210910592D

 51 51  0  0  0  0            999 V2000
   17.6006    6.8461    0.0000 C   0  0  1  0  0  0
   16.9287    7.2330    0.0000 C   0  0  1  0  0  0
   16.2566    6.8461    0.0000 C   0  0
   17.2122    6.1742    0.0000 N   0  0
   18.2727    7.2341    0.0000 C   0  0
   18.9448    6.8461    0.0000 O   0  0
   16.5083    5.7771    0.0000 C   0  0
   16.5083    5.0000    0.0000 O   0  0
   15.8364    6.1653    0.0000 C   0  0
   17.2945    7.8665    0.0000 O   0  0
   22.9045    7.5242    0.0000 C   0  0  2  0  0  0
   22.2764    6.4363    0.0000 C   0  0  2  0  0  0
   21.0609    6.7547    0.0000 O   0  0
   19.8529    6.4092    0.0000 C   0  0  2  0  0  0
   20.4811    7.4973    0.0000 C   0  0
   21.6965    7.1791    0.0000 C   0  0
   23.5435    7.3531    0.0000 O   0  0
   19.7692    7.3067    0.0000 O   0  0
   22.8995    6.6031    0.0000 C   0  0
   23.2921    6.3764    0.0000 O   0  0
   22.2453    7.7278    0.0000 O   0  0
   15.1590    5.7771    0.0000 C   0  0
   14.4817    6.1653    0.0000 C   0  0
   13.8045    5.7771    0.0000 C   0  0
   13.1272    6.1653    0.0000 C   0  0
   12.4499    5.7771    0.0000 C   0  0
   11.7727    6.1653    0.0000 C   0  0
   11.0954    5.7771    0.0000 C   0  0
   10.4181    6.1653    0.0000 C   0  0
    9.7409    5.7771    0.0000 C   0  0
    9.0636    6.1653    0.0000 C   0  0
    8.3863    5.7771    0.0000 C   0  0
    7.7091    6.1653    0.0000 C   0  0
    7.0318    5.7771    0.0000 C   0  0
    6.3545    6.1653    0.0000 C   0  0
    5.6773    5.7771    0.0000 C   0  0
    5.0000    6.1653    0.0000 C   0  0
   15.5795    7.2329    0.0000 C   0  0
   14.9022    6.8461    0.0000 C   0  0
   14.2249    7.2329    0.0000 C   0  0
   13.5477    6.8461    0.0000 C   0  0
   12.8704    7.2329    0.0000 C   0  0
   12.1931    6.8461    0.0000 C   0  0
   11.5159    7.2329    0.0000 C   0  0
   10.8386    6.8461    0.0000 C   0  0
   10.1613    7.2329    0.0000 C   0  0
    9.4841    6.8461    0.0000 C   0  0
    8.8068    7.2329    0.0000 C   0  0
    8.1295    6.8461    0.0000 C   0  0
    7.4523    7.2329    0.0000 C   0  0
    6.7750    6.8461    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA19

> <Synonyms>
LMSP0501AA19

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA19

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27370

> <Molecular_Formula>
C42H83NO8

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.611869

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
   18.9825    6.8497    0.0000 C   0  0  1  0  0  0
   18.3093    7.2374    0.0000 C   0  0  1  0  0  0
   17.6359    6.8497    0.0000 C   0  0
   18.5933    6.1765    0.0000 N   0  0
   19.6559    7.2385    0.0000 C   0  0
   20.3293    6.8497    0.0000 O   0  0
   17.8881    5.7786    0.0000 C   0  0
   17.8881    5.0000    0.0000 O   0  0
   17.2149    6.1676    0.0000 C   0  0
   18.6758    7.8721    0.0000 O   0  0
   24.2967    7.5292    0.0000 C   0  0  2  0  0  0
   23.6674    6.4391    0.0000 C   0  0  2  0  0  0
   22.4495    6.7581    0.0000 O   0  0
   21.2392    6.4119    0.0000 C   0  0  2  0  0  0
   21.8686    7.5022    0.0000 C   0  0
   23.0864    7.1834    0.0000 C   0  0
   24.9370    7.3577    0.0000 O   0  0
   21.1553    7.3113    0.0000 O   0  0
   24.2917    6.6063    0.0000 C   0  0
   24.6851    6.3791    0.0000 O   0  0
   23.6362    7.7331    0.0000 O   0  0
   16.5361    5.7786    0.0000 C   0  0
   15.8575    6.1676    0.0000 C   0  0
   15.1789    5.7786    0.0000 C   0  0
   14.5003    6.1676    0.0000 C   0  0
   13.8217    5.7786    0.0000 C   0  0
   13.1431    6.1676    0.0000 C   0  0
   12.4645    5.7786    0.0000 C   0  0
   11.7859    6.1676    0.0000 C   0  0
   11.1073    5.7786    0.0000 C   0  0
   10.4287    6.1676    0.0000 C   0  0
    9.7501    5.7786    0.0000 C   0  0
    9.0716    6.1676    0.0000 C   0  0
    8.3930    5.7786    0.0000 C   0  0
    7.7144    6.1676    0.0000 C   0  0
    7.0358    5.7786    0.0000 C   0  0
    6.3572    6.1676    0.0000 C   0  0
    5.6786    5.7786    0.0000 C   0  0
    5.0000    6.1676    0.0000 C   0  0
   16.9574    7.2373    0.0000 C   0  0
   16.2788    6.8497    0.0000 C   0  0
   15.6002    7.2373    0.0000 C   0  0
   14.9216    6.8497    0.0000 C   0  0
   14.2430    7.2373    0.0000 C   0  0
   13.5644    6.8497    0.0000 C   0  0
   12.8858    7.2373    0.0000 C   0  0
   12.2072    6.8497    0.0000 C   0  0
   11.5286    7.2373    0.0000 C   0  0
   10.8500    6.8497    0.0000 C   0  0
   10.1714    7.2373    0.0000 C   0  0
    9.4928    6.8497    0.0000 C   0  0
    8.8143    7.2373    0.0000 C   0  0
    8.1357    6.8497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA20

> <Synonyms>
LMSP0501AA20

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA20

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27371

> <Molecular_Formula>
C44H87NO8

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.643169

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
   19.4074    6.7373    0.0000 C   0  0  1  0  0  0
   18.7751    7.1014    0.0000 C   0  0  1  0  0  0
   18.1426    6.7373    0.0000 C   0  0
   19.0419    6.1050    0.0000 N   0  0
   20.0398    7.1025    0.0000 C   0  0
   20.6723    6.7373    0.0000 O   0  0
   18.3795    5.7313    0.0000 C   0  0
   18.3795    5.0000    0.0000 O   0  0
   17.7472    6.0966    0.0000 C   0  0
   19.1193    7.6976    0.0000 O   0  0
   24.3986    7.3755    0.0000 C   0  0  2  0  0  0
   23.8075    6.3516    0.0000 C   0  0  2  0  0  0
   22.6637    6.6513    0.0000 O   0  0
   21.5269    6.3261    0.0000 C   0  0  2  0  0  0
   22.1180    7.3501    0.0000 C   0  0
   23.2618    7.0507    0.0000 C   0  0
   25.0000    7.2144    0.0000 O   0  0
   21.4481    7.1708    0.0000 O   0  0
   24.3939    6.5087    0.0000 C   0  0
   24.7634    6.2953    0.0000 O   0  0
   23.7782    7.5670    0.0000 O   0  0
   17.1096    5.7313    0.0000 C   0  0
   16.4723    6.0966    0.0000 C   0  0
   15.8349    5.7313    0.0000 C   0  0
   15.1976    6.0966    0.0000 C   0  0
   14.5602    5.7313    0.0000 C   0  0
   13.9229    6.0966    0.0000 C   0  0
   13.2855    5.7313    0.0000 C   0  0
   12.6482    6.0966    0.0000 C   0  0
   12.0108    5.7313    0.0000 C   0  0
   11.3735    6.0966    0.0000 C   0  0
   10.7361    5.7313    0.0000 C   0  0
   10.0988    6.0966    0.0000 C   0  0
    9.4614    5.7313    0.0000 C   0  0
    8.8241    6.0966    0.0000 C   0  0
    8.1867    5.7313    0.0000 C   0  0
    7.5494    6.0966    0.0000 C   0  0
    6.9120    5.7313    0.0000 C   0  0
    6.2747    6.0966    0.0000 C   0  0
    5.6373    5.7313    0.0000 C   0  0
    5.0000    6.0966    0.0000 C   0  0
   17.5053    7.1013    0.0000 C   0  0
   16.8680    6.7373    0.0000 C   0  0
   16.2306    7.1013    0.0000 C   0  0
   15.5933    6.7373    0.0000 C   0  0
   14.9559    7.1013    0.0000 C   0  0
   14.3186    6.7373    0.0000 C   0  0
   13.6812    7.1013    0.0000 C   0  0
   13.0439    6.7373    0.0000 C   0  0
   12.4065    7.1013    0.0000 C   0  0
   11.7692    6.7373    0.0000 C   0  0
   11.1318    7.1013    0.0000 C   0  0
   10.4945    6.7373    0.0000 C   0  0
    9.8571    7.1013    0.0000 C   0  0
    9.2198    6.7373    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  3 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA21

> <Synonyms>
LMSP0501AA21

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA21

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27372

> <Molecular_Formula>
C46H91NO8

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.674469

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
   19.7424    6.6332    0.0000 C   0  0  1  0  0  0
   19.1480    6.9755    0.0000 C   0  0  1  0  0  0
   18.5534    6.6332    0.0000 C   0  0
   19.3988    6.0388    0.0000 N   0  0
   20.3370    6.9765    0.0000 C   0  0
   20.9316    6.6332    0.0000 O   0  0
   18.7761    5.6875    0.0000 C   0  0
   18.7761    5.0000    0.0000 O   0  0
   18.1817    6.0309    0.0000 C   0  0
   19.4717    7.5359    0.0000 O   0  0
   24.4346    7.2331    0.0000 C   0  0  2  0  0  0
   23.8790    6.2706    0.0000 C   0  0  2  0  0  0
   22.8037    6.5523    0.0000 O   0  0
   21.7350    6.2467    0.0000 C   0  0  2  0  0  0
   22.2907    7.2093    0.0000 C   0  0
   23.3660    6.9278    0.0000 C   0  0
   25.0000    7.0818    0.0000 O   0  0
   21.6609    7.0407    0.0000 O   0  0
   24.4302    6.4183    0.0000 C   0  0
   24.7776    6.2177    0.0000 O   0  0
   23.8514    7.4132    0.0000 O   0  0
   17.5824    5.6875    0.0000 C   0  0
   16.9832    6.0309    0.0000 C   0  0
   16.3841    5.6875    0.0000 C   0  0
   15.7849    6.0309    0.0000 C   0  0
   15.1857    5.6875    0.0000 C   0  0
   14.5866    6.0309    0.0000 C   0  0
   13.9874    5.6875    0.0000 C   0  0
   13.3883    6.0309    0.0000 C   0  0
   12.7891    5.6875    0.0000 C   0  0
   12.1899    6.0309    0.0000 C   0  0
   11.5908    5.6875    0.0000 C   0  0
   10.9916    6.0309    0.0000 C   0  0
   10.3925    5.6875    0.0000 C   0  0
    9.7933    5.6875    0.0000 C   0  0
    9.1941    6.0309    0.0000 C   0  0
    8.5950    5.6875    0.0000 C   0  0
    7.9958    6.0309    0.0000 C   0  0
    7.3966    5.6875    0.0000 C   0  0
    6.7975    6.0309    0.0000 C   0  0
    6.1983    5.6875    0.0000 C   0  0
    5.5992    6.0309    0.0000 C   0  0
    5.0000    5.6875    0.0000 C   0  0
   17.9544    6.9754    0.0000 C   0  0
   17.3552    6.6332    0.0000 C   0  0
   16.7560    6.9754    0.0000 C   0  0
   16.1569    6.6332    0.0000 C   0  0
   15.5577    6.9754    0.0000 C   0  0
   14.9586    6.6332    0.0000 C   0  0
   14.3594    6.9754    0.0000 C   0  0
   13.7602    6.6332    0.0000 C   0  0
   13.1611    6.9754    0.0000 C   0  0
   12.5619    6.6332    0.0000 C   0  0
   11.9628    6.9754    0.0000 C   0  0
   11.3636    6.6332    0.0000 C   0  0
   10.7644    6.9754    0.0000 C   0  0
   10.1653    6.6332    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA22

> <Synonyms>
LMSP0501AA22

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA22

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27373

> <Molecular_Formula>
C48H93NO8

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.690119

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
   19.7424    6.6332    0.0000 C   0  0  1  0  0  0
   19.1480    6.9755    0.0000 C   0  0  1  0  0  0
   18.5534    6.6332    0.0000 C   0  0
   19.3988    6.0388    0.0000 N   0  0
   20.3370    6.9765    0.0000 C   0  0
   20.9316    6.6332    0.0000 O   0  0
   18.7761    5.6875    0.0000 C   0  0
   18.7761    5.0000    0.0000 O   0  0
   18.1817    6.0309    0.0000 C   0  0
   19.4717    7.5359    0.0000 O   0  0
   24.4346    7.2331    0.0000 C   0  0  2  0  0  0
   23.8790    6.2706    0.0000 C   0  0  2  0  0  0
   22.8037    6.5523    0.0000 O   0  0
   21.7350    6.2467    0.0000 C   0  0  2  0  0  0
   22.2907    7.2093    0.0000 C   0  0
   23.3660    6.9278    0.0000 C   0  0
   25.0000    7.0818    0.0000 O   0  0
   21.6609    7.0407    0.0000 O   0  0
   24.4302    6.4183    0.0000 C   0  0
   24.7776    6.2177    0.0000 O   0  0
   23.8514    7.4132    0.0000 O   0  0
   17.5824    5.6875    0.0000 C   0  0
   16.9832    6.0309    0.0000 C   0  0
   16.3841    5.6875    0.0000 C   0  0
   15.7849    6.0309    0.0000 C   0  0
   15.1857    5.6875    0.0000 C   0  0
   14.5866    6.0309    0.0000 C   0  0
   13.9874    5.6875    0.0000 C   0  0
   13.3883    6.0309    0.0000 C   0  0
   12.7891    5.6875    0.0000 C   0  0
   12.1899    6.0309    0.0000 C   0  0
   11.5908    5.6875    0.0000 C   0  0
   10.9916    6.0309    0.0000 C   0  0
   10.3925    5.6875    0.0000 C   0  0
    9.7933    6.0309    0.0000 C   0  0
    9.1941    5.6875    0.0000 C   0  0
    8.5950    6.0309    0.0000 C   0  0
    7.9958    5.6875    0.0000 C   0  0
    7.3966    6.0309    0.0000 C   0  0
    6.7975    5.6875    0.0000 C   0  0
    6.1983    6.0309    0.0000 C   0  0
    5.5992    5.6875    0.0000 C   0  0
    5.0000    6.0309    0.0000 C   0  0
   17.9544    6.9754    0.0000 C   0  0
   17.3552    6.6332    0.0000 C   0  0
   16.7560    6.9754    0.0000 C   0  0
   16.1569    6.6332    0.0000 C   0  0
   15.5577    6.9754    0.0000 C   0  0
   14.9586    6.6332    0.0000 C   0  0
   14.3594    6.9754    0.0000 C   0  0
   13.7602    6.6332    0.0000 C   0  0
   13.1611    6.9754    0.0000 C   0  0
   12.5619    6.6332    0.0000 C   0  0
   11.9628    6.9754    0.0000 C   0  0
   11.3636    6.6332    0.0000 C   0  0
   10.7644    6.9754    0.0000 C   0  0
   10.1653    6.6332    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA23

> <Synonyms>
LMSP0501AA23

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA23

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27374

> <Molecular_Formula>
C48H95NO8

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.705769

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
   20.0396    6.5409    0.0000 C   0  0  1  0  0  0
   19.4788    6.8638    0.0000 C   0  0  1  0  0  0
   18.9179    6.5409    0.0000 C   0  0
   19.7155    5.9801    0.0000 N   0  0
   20.6006    6.8648    0.0000 C   0  0
   21.1616    6.5409    0.0000 O   0  0
   19.1280    5.6486    0.0000 C   0  0
   19.1280    5.0000    0.0000 O   0  0
   18.5671    5.9726    0.0000 C   0  0
   19.7842    7.3926    0.0000 O   0  0
   24.4666    7.1069    0.0000 C   0  0  2  0  0  0
   23.9424    6.1988    0.0000 C   0  0  2  0  0  0
   22.9278    6.4646    0.0000 O   0  0
   21.9196    6.1762    0.0000 C   0  0  2  0  0  0
   22.4439    7.0844    0.0000 C   0  0
   23.4583    6.8188    0.0000 C   0  0
   25.0000    6.9641    0.0000 O   0  0
   21.8497    6.9254    0.0000 O   0  0
   24.4624    6.3381    0.0000 C   0  0
   24.7901    6.1489    0.0000 O   0  0
   23.9164    7.2768    0.0000 O   0  0
   18.0017    5.6486    0.0000 C   0  0
   17.4364    5.9726    0.0000 C   0  0
   16.8711    5.6486    0.0000 C   0  0
   16.3058    5.9726    0.0000 C   0  0
   15.7405    5.6486    0.0000 C   0  0
   15.1752    5.9726    0.0000 C   0  0
   14.6099    5.6486    0.0000 C   0  0
   14.0447    5.9726    0.0000 C   0  0
   13.4794    5.6486    0.0000 C   0  0
   12.9141    5.9726    0.0000 C   0  0
   12.3488    5.6486    0.0000 C   0  0
   11.7835    5.9726    0.0000 C   0  0
   11.2182    5.6486    0.0000 C   0  0
   10.6529    5.9726    0.0000 C   0  0
   10.0876    5.6486    0.0000 C   0  0
    9.5223    5.6486    0.0000 C   0  0
    8.9570    5.9726    0.0000 C   0  0
    8.3917    5.6486    0.0000 C   0  0
    7.8265    5.9726    0.0000 C   0  0
    7.2612    5.6486    0.0000 C   0  0
    6.6959    5.9726    0.0000 C   0  0
    6.1306    5.6486    0.0000 C   0  0
    5.5653    5.9726    0.0000 C   0  0
    5.0000    5.6486    0.0000 C   0  0
   18.3526    6.8637    0.0000 C   0  0
   17.7874    6.5409    0.0000 C   0  0
   17.2221    6.8637    0.0000 C   0  0
   16.6568    6.5409    0.0000 C   0  0
   16.0915    6.8637    0.0000 C   0  0
   15.5262    6.5409    0.0000 C   0  0
   14.9609    6.8637    0.0000 C   0  0
   14.3956    6.5409    0.0000 C   0  0
   13.8303    6.8637    0.0000 C   0  0
   13.2650    6.5409    0.0000 C   0  0
   12.6997    6.8637    0.0000 C   0  0
   12.1344    6.5409    0.0000 C   0  0
   11.5692    6.8637    0.0000 C   0  0
   11.0039    6.5409    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  3 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA24

> <Synonyms>
LMSP0501AA24

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA24

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27375

> <Molecular_Formula>
C50H97NO8

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.721419

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
   20.0396    6.5409    0.0000 C   0  0  1  0  0  0
   19.4788    6.8638    0.0000 C   0  0  1  0  0  0
   18.9179    6.5409    0.0000 C   0  0
   19.7155    5.9801    0.0000 N   0  0
   20.6006    6.8648    0.0000 C   0  0
   21.1616    6.5409    0.0000 O   0  0
   19.1280    5.6486    0.0000 C   0  0
   19.1280    5.0000    0.0000 O   0  0
   18.5671    5.9726    0.0000 C   0  0
   19.7842    7.3926    0.0000 O   0  0
   24.4666    7.1069    0.0000 C   0  0  2  0  0  0
   23.9424    6.1988    0.0000 C   0  0  2  0  0  0
   22.9278    6.4646    0.0000 O   0  0
   21.9196    6.1762    0.0000 C   0  0  2  0  0  0
   22.4439    7.0844    0.0000 C   0  0
   23.4583    6.8188    0.0000 C   0  0
   25.0000    6.9641    0.0000 O   0  0
   21.8497    6.9254    0.0000 O   0  0
   24.4624    6.3381    0.0000 C   0  0
   24.7901    6.1489    0.0000 O   0  0
   23.9164    7.2768    0.0000 O   0  0
   18.0017    5.6486    0.0000 C   0  0
   17.4364    5.9726    0.0000 C   0  0
   16.8711    5.6486    0.0000 C   0  0
   16.3058    5.9726    0.0000 C   0  0
   15.7405    5.6486    0.0000 C   0  0
   15.1752    5.9726    0.0000 C   0  0
   14.6099    5.6486    0.0000 C   0  0
   14.0447    5.9726    0.0000 C   0  0
   13.4794    5.6486    0.0000 C   0  0
   12.9141    5.9726    0.0000 C   0  0
   12.3488    5.6486    0.0000 C   0  0
   11.7835    5.9726    0.0000 C   0  0
   11.2182    5.6486    0.0000 C   0  0
   10.6529    5.9726    0.0000 C   0  0
   10.0876    5.6486    0.0000 C   0  0
    9.5223    5.9726    0.0000 C   0  0
    8.9570    5.6486    0.0000 C   0  0
    8.3917    5.9726    0.0000 C   0  0
    7.8265    5.6486    0.0000 C   0  0
    7.2612    5.9726    0.0000 C   0  0
    6.6959    5.6486    0.0000 C   0  0
    6.1306    5.9726    0.0000 C   0  0
    5.5653    5.6486    0.0000 C   0  0
    5.0000    5.9726    0.0000 C   0  0
   18.3526    6.8637    0.0000 C   0  0
   17.7874    6.5409    0.0000 C   0  0
   17.2221    6.8637    0.0000 C   0  0
   16.6568    6.5409    0.0000 C   0  0
   16.0915    6.8637    0.0000 C   0  0
   15.5262    6.5409    0.0000 C   0  0
   14.9609    6.8637    0.0000 C   0  0
   14.3956    6.5409    0.0000 C   0  0
   13.8303    6.8637    0.0000 C   0  0
   13.2650    6.5409    0.0000 C   0  0
   12.6997    6.8637    0.0000 C   0  0
   12.1344    6.5409    0.0000 C   0  0
   11.5692    6.8637    0.0000 C   0  0
   11.0039    6.5409    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  3 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA25

> <Synonyms>
LMSP0501AA25

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA25

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
27376

> <Molecular_Formula>
C50H99NO8

> <H_Count>
99

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.737069

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
   15.7778    6.8378    0.0000 C   0  0  1  0  0  0
   15.1089    7.2232    0.0000 C   0  0  1  0  0  0
   14.4398    6.8378    0.0000 C   0  0
   15.3912    6.1690    0.0000 N   0  0
   16.4468    7.2242    0.0000 C   0  0
   17.1161    6.8378    0.0000 O   0  0
   14.6903    5.7736    0.0000 C   0  0
   14.6903    5.0000    0.0000 O   0  0
   14.0215    6.1602    0.0000 C   0  0
   15.4731    7.8538    0.0000 O   0  0
   21.0582    7.5131    0.0000 C   0  0  2  0  0  0
   20.4329    6.4299    0.0000 C   0  0  2  0  0  0
   19.2228    6.7469    0.0000 O   0  0
   18.0201    6.4030    0.0000 C   0  0  2  0  0  0
   18.6456    7.4863    0.0000 C   0  0
   19.8555    7.1694    0.0000 C   0  0
   21.6945    7.3426    0.0000 O   0  0
   17.9368    7.2966    0.0000 O   0  0
   21.0532    6.5960    0.0000 C   0  0
   21.4441    6.3703    0.0000 O   0  0
   20.4019    7.7157    0.0000 O   0  0
   13.3469    5.7736    0.0000 C   0  0
   12.6726    6.1602    0.0000 C   0  0
   11.9984    5.7736    0.0000 C   0  0
   11.3241    6.1602    0.0000 C   0  0
   10.6498    5.7736    0.0000 C   0  0
    9.9755    6.1602    0.0000 C   0  0
    9.3013    5.7736    0.0000 C   0  0
    8.6270    6.1602    0.0000 C   0  0
    7.9527    5.7736    0.0000 C   0  0
    7.2784    6.1602    0.0000 C   0  0
    6.6042    5.7736    0.0000 C   0  0
    5.9299    6.1602    0.0000 C   0  0
   13.7656    7.2231    0.0000 C   0  0
   13.0914    6.8378    0.0000 C   0  0
   12.4171    7.2231    0.0000 C   0  0
   11.7428    6.8378    0.0000 C   0  0
   11.0685    7.2231    0.0000 C   0  0
   10.3942    6.8378    0.0000 C   0  0
    9.7200    7.2231    0.0000 C   0  0
    9.0456    6.8378    0.0000 C   0  0
    8.3714    7.2231    0.0000 C   0  0
    7.6971    6.8378    0.0000 C   0  0
    7.0229    7.2231    0.0000 C   0  0
    6.3485    6.8378    0.0000 C   0  0
    5.6743    7.2231    0.0000 C   0  0
    5.0000    6.8378    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA26

> <Synonyms>
LMSP0501AA26

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA26

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27377

> <Molecular_Formula>
C38H73NO8

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.533619

$$$$

  SciTegic01210910592D

 51 51  0  0  0  0            999 V2000
   17.6303    6.8504    0.0000 C   0  0  1  0  0  0
   16.9568    7.2382    0.0000 C   0  0  1  0  0  0
   16.2832    6.8504    0.0000 C   0  0
   17.2410    6.1769    0.0000 N   0  0
   18.3039    7.2394    0.0000 C   0  0
   18.9777    6.8504    0.0000 O   0  0
   16.5354    5.7788    0.0000 C   0  0
   16.5354    5.0000    0.0000 O   0  0
   15.8620    6.1680    0.0000 C   0  0
   17.3235    7.8732    0.0000 O   0  0
   22.9466    7.5301    0.0000 C   0  0  2  0  0  0
   22.3170    6.4396    0.0000 C   0  0  2  0  0  0
   21.0987    6.7587    0.0000 O   0  0
   19.8879    6.4125    0.0000 C   0  0  2  0  0  0
   20.5175    7.5032    0.0000 C   0  0
   21.7358    7.1842    0.0000 C   0  0
   23.5872    7.3586    0.0000 O   0  0
   19.8040    7.3121    0.0000 O   0  0
   22.9416    6.6068    0.0000 C   0  0
   23.3351    6.3796    0.0000 O   0  0
   22.2859    7.7342    0.0000 O   0  0
   15.1829    5.7788    0.0000 C   0  0
   14.5041    6.1680    0.0000 C   0  0
   13.8252    5.7788    0.0000 C   0  0
   13.1463    6.1680    0.0000 C   0  0
   12.4675    5.7788    0.0000 C   0  0
   11.7886    6.1680    0.0000 C   0  0
   11.1098    5.7788    0.0000 C   0  0
   10.4309    5.7788    0.0000 C   0  0
    9.7520    6.1680    0.0000 C   0  0
    9.0732    5.7788    0.0000 C   0  0
    8.3943    6.1680    0.0000 C   0  0
    7.7154    5.7788    0.0000 C   0  0
    7.0366    6.1680    0.0000 C   0  0
    6.3577    5.7788    0.0000 C   0  0
    5.6789    6.1680    0.0000 C   0  0
    5.0000    5.7788    0.0000 C   0  0
   15.6044    7.2381    0.0000 C   0  0
   14.9256    6.8504    0.0000 C   0  0
   14.2467    7.2381    0.0000 C   0  0
   13.5678    6.8504    0.0000 C   0  0
   12.8890    7.2381    0.0000 C   0  0
   12.2101    6.8504    0.0000 C   0  0
   11.5312    7.2381    0.0000 C   0  0
   10.8524    6.8504    0.0000 C   0  0
   10.1735    7.2381    0.0000 C   0  0
    9.4947    6.8504    0.0000 C   0  0
    8.8158    7.2381    0.0000 C   0  0
    8.1369    6.8504    0.0000 C   0  0
    7.4581    7.2381    0.0000 C   0  0
    6.7792    6.8504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA27

> <Synonyms>
LMSP0501AA27

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA27

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
27378

> <Molecular_Formula>
C42H79NO8

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
725.580569

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
   15.7781    6.8379    0.0000 C   0  0  1  0  0  0
   15.1092    7.2232    0.0000 C   0  0  1  0  0  0
   14.4401    6.8379    0.0000 C   0  0
   15.3915    6.1690    0.0000 N   0  0
   16.4472    7.2243    0.0000 C   0  0
   17.1165    6.8379    0.0000 O   0  0
   14.6906    5.7736    0.0000 C   0  0
   14.6906    5.0000    0.0000 O   0  0
   14.0217    6.1602    0.0000 C   0  0
   15.4734    7.8539    0.0000 O   0  0
   21.0587    7.5131    0.0000 C   0  0  2  0  0  0
   20.4334    6.4299    0.0000 C   0  0  2  0  0  0
   19.2232    6.7469    0.0000 O   0  0
   18.0205    6.4030    0.0000 C   0  0  2  0  0  0
   18.6460    7.4864    0.0000 C   0  0
   19.8560    7.1695    0.0000 C   0  0
   21.6950    7.3427    0.0000 O   0  0
   17.9372    7.2966    0.0000 O   0  0
   21.0537    6.5960    0.0000 C   0  0
   21.4446    6.3703    0.0000 O   0  0
   20.4024    7.7158    0.0000 O   0  0
   13.3472    5.7736    0.0000 C   0  0
   12.6729    6.1602    0.0000 C   0  0
   11.9986    5.7736    0.0000 C   0  0
   11.3243    6.1602    0.0000 C   0  0
   10.6500    5.7736    0.0000 C   0  0
    9.9757    6.1602    0.0000 C   0  0
    9.3014    5.7736    0.0000 C   0  0
    8.6271    6.1602    0.0000 C   0  0
    7.9528    5.7736    0.0000 C   0  0
    7.2785    6.1602    0.0000 C   0  0
    6.6042    5.7736    0.0000 C   0  0
    5.9299    6.1602    0.0000 C   0  0
   13.7659    7.2231    0.0000 C   0  0
   13.0916    6.8379    0.0000 C   0  0
   12.4173    7.2231    0.0000 C   0  0
   11.7430    6.8379    0.0000 C   0  0
   11.0687    7.2231    0.0000 C   0  0
   10.3944    6.8379    0.0000 C   0  0
    9.7201    7.2231    0.0000 C   0  0
    9.0458    6.8379    0.0000 C   0  0
    8.3715    7.2231    0.0000 C   0  0
    7.6972    6.8379    0.0000 C   0  0
    7.0229    7.2231    0.0000 C   0  0
    6.3486    6.8379    0.0000 C   0  0
    5.6743    7.2231    0.0000 C   0  0
    5.0000    6.8379    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA28

> <Synonyms>
LMSP0501AA28

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA28

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCC

> <MMDid>
27379

> <Molecular_Formula>
C38H75NO8

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.549269

$$$$

  SciTegic01210910592D

 51 51  0  0  0  0            999 V2000
   17.6303    6.8504    0.0000 C   0  0  1  0  0  0
   16.9568    7.2382    0.0000 C   0  0  1  0  0  0
   16.2832    6.8504    0.0000 C   0  0
   17.2410    6.1769    0.0000 N   0  0
   18.3039    7.2394    0.0000 C   0  0
   18.9777    6.8504    0.0000 O   0  0
   16.5354    5.7788    0.0000 C   0  0
   16.5354    5.0000    0.0000 O   0  0
   15.8620    6.1680    0.0000 C   0  0
   17.3235    7.8732    0.0000 O   0  0
   22.9466    7.5301    0.0000 C   0  0  2  0  0  0
   22.3170    6.4396    0.0000 C   0  0  2  0  0  0
   21.0987    6.7587    0.0000 O   0  0
   19.8879    6.4125    0.0000 C   0  0  2  0  0  0
   20.5175    7.5032    0.0000 C   0  0
   21.7358    7.1842    0.0000 C   0  0
   23.5872    7.3586    0.0000 O   0  0
   19.8040    7.3121    0.0000 O   0  0
   22.9416    6.6068    0.0000 C   0  0
   23.3351    6.3796    0.0000 O   0  0
   22.2859    7.7342    0.0000 O   0  0
   15.1829    5.7788    0.0000 C   0  0
   14.5041    6.1680    0.0000 C   0  0
   13.8252    5.7788    0.0000 C   0  0
   13.1463    6.1680    0.0000 C   0  0
   12.4675    5.7788    0.0000 C   0  0
   11.7886    6.1680    0.0000 C   0  0
   11.1098    5.7788    0.0000 C   0  0
   10.4309    5.7788    0.0000 C   0  0
    9.7520    6.1680    0.0000 C   0  0
    9.0732    5.7788    0.0000 C   0  0
    8.3943    6.1680    0.0000 C   0  0
    7.7154    5.7788    0.0000 C   0  0
    7.0366    6.1680    0.0000 C   0  0
    6.3577    5.7788    0.0000 C   0  0
    5.6789    6.1680    0.0000 C   0  0
    5.0000    5.7788    0.0000 C   0  0
   15.6044    7.2381    0.0000 C   0  0
   14.9256    6.8504    0.0000 C   0  0
   14.2467    7.2381    0.0000 C   0  0
   13.5678    6.8504    0.0000 C   0  0
   12.8890    7.2381    0.0000 C   0  0
   12.2101    6.8504    0.0000 C   0  0
   11.5312    7.2381    0.0000 C   0  0
   10.8524    6.8504    0.0000 C   0  0
   10.1735    7.2381    0.0000 C   0  0
    9.4947    6.8504    0.0000 C   0  0
    8.8158    7.2381    0.0000 C   0  0
    8.1369    6.8504    0.0000 C   0  0
    7.4581    7.2381    0.0000 C   0  0
    6.7792    6.8504    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 18  1  0
 12 19  1  0
 19 20  1  0
 16 21  1  0
  6 14  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP0501AA29

> <Synonyms>
LMSP0501AA29

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP0501AA29

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
27380

> <Molecular_Formula>
C42H81NO8

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.596219

$$$$

  SciTegic01210910592D

 55 55  0  0  0  0            999 V2000
   15.7932    5.0000    0.0000 O   0  0
   15.7932    5.7970    0.0000 C   0  0
   16.7301    8.0511    0.0000 O   0  0
   16.6233    6.2722    0.0000 N   0  0
    5.9783    6.9620    0.0000 C   0  0
    6.6686    7.3606    0.0000 C   0  0
    7.3588    6.9621    0.0000 C   0  0
    8.0490    7.3606    0.0000 C   0  0
    8.7392    6.9622    0.0000 C   0  0
    9.4295    7.3606    0.0000 C   0  0
   10.1196    6.9622    0.0000 C   0  0
   10.8099    7.3607    0.0000 C   0  0
   11.5001    6.9622    0.0000 C   0  0
   12.1903    7.3608    0.0000 C   0  0
   12.8805    6.9623    0.0000 C   0  0
   13.5708    7.3608    0.0000 C   0  0
   14.2609    6.9624    0.0000 C   0  0
   14.9512    7.3609    0.0000 C   0  0
   15.6413    6.9624    0.0000 C   0  0
   16.3316    7.3609    0.0000 C   0  0  2  0  0  0
   17.0217    6.9625    0.0000 C   0  0  2  0  0  0
   17.7120    7.3609    0.0000 C   0  0
   18.5498    6.9707    0.0000 O   0  0
   22.6082    7.8473    0.0000 C   0  0  1  0  0  0
   21.9630    6.7298    0.0000 C   0  0  2  0  0  0
   20.7147    7.0569    0.0000 O   0  0
   19.4741    6.7022    0.0000 C   0  0  2  0  0  0
   20.1192    7.8197    0.0000 C   0  0
   21.3675    7.4928    0.0000 C   0  0
   19.3882    7.6238    0.0000 O   0  0
   22.6029    6.9014    0.0000 C   0  0
   23.0062    6.6685    0.0000 O   0  0
   21.9310    8.0564    0.0000 O   0  0
   22.6082    8.7480    0.0000 O   0  0
   21.4204    8.5672    0.0000 S   0  0
   20.8110    9.1766    0.0000 O   0  0
   20.8032    8.2108    0.0000 O   0  0
   21.9079    8.8486    0.0000 O   0  0
   15.1583    6.1636    0.0000 C   0  0
   14.5234    5.7970    0.0000 C   0  0
   13.8885    6.1636    0.0000 C   0  0
   13.2536    5.7970    0.0000 C   0  0
   12.6187    6.1636    0.0000 C   0  0
   11.9838    5.7970    0.0000 C   0  0
   11.3489    6.1636    0.0000 C   0  0
   10.7140    5.7970    0.0000 C   0  0
   10.0792    6.1636    0.0000 C   0  0
    9.4443    5.7970    0.0000 C   0  0
    8.8094    6.1636    0.0000 C   0  0
    8.1745    5.7970    0.0000 C   0  0
    7.5396    6.1636    0.0000 C   0  0
    6.9047    5.7970    0.0000 C   0  0
    6.2698    6.1636    0.0000 C   0  0
    5.6349    5.7970    0.0000 C   0  0
    5.0000    6.1636    0.0000 C   0  0
  2  1  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
  4  2  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 21  4  1  6
 20  3  1  1
 28 30  1  0
 25 31  1  0
 31 32  1  0
 29 33  1  0
 24 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 39  2  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 55 54  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020001

> <Synonyms>
LMSP06020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27381

> <Molecular_Formula>
C42H81NO11S

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.553035

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
   16.2684    6.8497    0.0000 C   0  0  1  0  0  0
   15.5951    7.2374    0.0000 C   0  0  1  0  0  0
   14.9218    6.8497    0.0000 C   0  0
   15.8793    6.1765    0.0000 N   0  0
   16.9418    7.2385    0.0000 C   0  0
   17.6152    6.8497    0.0000 O   0  0
   15.1738    5.7785    0.0000 C   0  0
   15.1738    5.0000    0.0000 O   0  0
   14.5008    6.1675    0.0000 C   0  0
   15.9616    7.8721    0.0000 O   0  0
   21.5827    7.5291    0.0000 C   0  0  1  0  0  0
   20.9534    6.4390    0.0000 C   0  0  2  0  0  0
   19.7355    6.7580    0.0000 O   0  0
   18.5250    6.4119    0.0000 C   0  0  2  0  0  0
   19.1545    7.5022    0.0000 C   0  0
   20.3723    7.1833    0.0000 C   0  0
   18.4412    7.3113    0.0000 O   0  0
   21.5777    6.6062    0.0000 C   0  0
   21.9710    6.3792    0.0000 O   0  0
   20.9222    7.7331    0.0000 O   0  0
   21.5827    8.1918    0.0000 O   0  0
   13.8221    5.7785    0.0000 C   0  0
   13.1434    6.1675    0.0000 C   0  0
   12.4648    5.7785    0.0000 C   0  0
   11.7862    6.1675    0.0000 C   0  0
   11.1076    5.7785    0.0000 C   0  0
   10.4289    6.1675    0.0000 C   0  0
    9.7504    5.7785    0.0000 C   0  0
    9.0716    6.1675    0.0000 C   0  0
    8.3931    5.7785    0.0000 C   0  0
    7.7145    6.1675    0.0000 C   0  0
    7.0358    5.7785    0.0000 C   0  0
    6.3572    6.1675    0.0000 C   0  0
    5.6785    5.7785    0.0000 C   0  0
    5.0000    6.1675    0.0000 C   0  0
   14.2433    7.2374    0.0000 C   0  0
   13.5648    6.8497    0.0000 C   0  0
   12.8862    7.2374    0.0000 C   0  0
   12.2075    6.8497    0.0000 C   0  0
   11.5289    7.2374    0.0000 C   0  0
   10.8503    6.8497    0.0000 C   0  0
   10.1716    7.2374    0.0000 C   0  0
    9.4931    6.8497    0.0000 C   0  0
    8.8144    7.2374    0.0000 C   0  0
    8.1357    6.8497    0.0000 C   0  0
    7.4571    7.2374    0.0000 C   0  0
    6.7785    6.8497    0.0000 C   0  0
    6.0999    7.2374    0.0000 C   0  0
    5.4212    6.8497    0.0000 C   0  0
   20.2454    8.1239    0.0000 S   0  0
   19.4904    7.9217    0.0000 O   0  0
   20.6362    8.8009    0.0000 O   0  0
   19.8546    8.8009    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 20 50  1  0
 50 51  2  0
 50 52  2  0
 50 53  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020002

> <Synonyms>
LMSP06020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020002

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27382

> <Molecular_Formula>
C40H77NO11S

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.521735

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
   16.3566    6.8641    0.0000 C   0  0  1  0  0  0
   15.6781    7.2550    0.0000 C   0  0  1  0  0  0
   14.9995    6.8641    0.0000 C   0  0
   15.9645    6.1857    0.0000 N   0  0
   17.0353    7.2560    0.0000 C   0  0
   17.7140    6.8641    0.0000 O   0  0
   15.2535    5.7846    0.0000 C   0  0
   15.2535    5.0000    0.0000 O   0  0
   14.5752    6.1767    0.0000 C   0  0
   16.0475    7.8946    0.0000 O   0  0
   21.7125    7.5490    0.0000 C   0  0  1  0  0  0
   21.0783    6.4503    0.0000 C   0  0  2  0  0  0
   19.8509    6.7718    0.0000 O   0  0
   18.6310    6.4230    0.0000 C   0  0  2  0  0  0
   19.2654    7.5218    0.0000 C   0  0
   20.4927    7.2004    0.0000 C   0  0
   18.5465    7.3294    0.0000 O   0  0
   21.7076    6.6187    0.0000 C   0  0
   22.1039    6.3900    0.0000 O   0  0
   21.0469    7.7545    0.0000 O   0  0
   21.7125    8.2168    0.0000 O   0  0
   13.8912    5.7846    0.0000 C   0  0
   13.2072    6.1767    0.0000 C   0  0
   12.5233    5.7846    0.0000 C   0  0
   11.8394    6.1767    0.0000 C   0  0
   11.1554    5.7846    0.0000 C   0  0
   10.4714    6.1767    0.0000 C   0  0
    9.7876    5.7846    0.0000 C   0  0
    9.1035    6.1767    0.0000 C   0  0
    8.4197    5.7846    0.0000 C   0  0
    7.7357    6.1767    0.0000 C   0  0
    7.0518    5.7846    0.0000 C   0  0
    6.3678    6.1767    0.0000 C   0  0
    5.6839    5.7846    0.0000 C   0  0
    5.0000    6.1767    0.0000 C   0  0
   14.3157    7.2550    0.0000 C   0  0
   13.6319    6.8641    0.0000 C   0  0
   12.9479    7.2550    0.0000 C   0  0
   12.2640    6.8641    0.0000 C   0  0
   11.5800    7.2550    0.0000 C   0  0
   10.8962    6.8641    0.0000 C   0  0
   10.2121    7.2550    0.0000 C   0  0
    9.5283    6.8641    0.0000 C   0  0
    8.8443    7.2550    0.0000 C   0  0
    8.1602    6.8641    0.0000 C   0  0
    7.4764    7.2550    0.0000 C   0  0
    6.7924    6.8641    0.0000 C   0  0
    6.1085    7.2550    0.0000 C   0  0
    5.4245    6.8641    0.0000 C   0  0
   20.3648    8.1484    0.0000 S   0  0
   19.6039    7.9445    0.0000 O   0  0
   20.7587    8.8306    0.0000 O   0  0
   19.9709    8.8306    0.0000 O   0  0
   14.5752    6.6462    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  3 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 20 50  1  0
 50 51  2  0
 50 52  2  0
 50 53  1  0
  9 54  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020003

> <Synonyms>
LMSP06020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020003

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27383

> <Molecular_Formula>
C40H77NO12S

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.51665

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
   17.7443    6.8670    0.0000 C   0  0  1  0  0  0
   17.0648    7.2584    0.0000 C   0  0  1  0  0  0
   16.3850    6.8670    0.0000 C   0  0
   17.3515    6.1875    0.0000 N   0  0
   18.4240    7.2594    0.0000 C   0  0
   19.1038    6.8670    0.0000 O   0  0
   16.6395    5.7858    0.0000 C   0  0
   16.6395    5.0000    0.0000 O   0  0
   15.9601    6.1784    0.0000 C   0  0
   17.4347    7.8991    0.0000 O   0  0
   23.1086    7.5529    0.0000 C   0  0  1  0  0  0
   22.4734    6.4525    0.0000 C   0  0  2  0  0  0
   21.2440    6.7746    0.0000 O   0  0
   20.0222    6.4251    0.0000 C   0  0  2  0  0  0
   20.6576    7.5257    0.0000 C   0  0
   21.8868    7.2038    0.0000 C   0  0
   19.9376    7.3330    0.0000 O   0  0
   23.1036    6.6213    0.0000 C   0  0
   23.5006    6.3920    0.0000 O   0  0
   22.4419    7.7588    0.0000 O   0  0
   23.1086    8.2217    0.0000 O   0  0
   15.2750    5.7858    0.0000 C   0  0
   14.5900    6.1784    0.0000 C   0  0
   13.9050    5.7858    0.0000 C   0  0
   13.2200    6.1784    0.0000 C   0  0
   12.5350    5.7858    0.0000 C   0  0
   11.8500    6.1784    0.0000 C   0  0
   11.1651    5.7858    0.0000 C   0  0
   10.4800    6.1784    0.0000 C   0  0
    9.7950    5.7858    0.0000 C   0  0
    9.1100    6.1784    0.0000 C   0  0
    8.4249    5.7858    0.0000 C   0  0
    7.7400    6.1784    0.0000 C   0  0
    7.0550    5.7858    0.0000 C   0  0
    6.3699    6.1784    0.0000 C   0  0
    5.6849    5.7858    0.0000 C   0  0
    5.0000    6.1784    0.0000 C   0  0
   15.7003    7.2584    0.0000 C   0  0
   15.0153    6.8670    0.0000 C   0  0
   14.3302    7.2584    0.0000 C   0  0
   13.6453    6.8670    0.0000 C   0  0
   12.9603    7.2584    0.0000 C   0  0
   12.2753    6.8670    0.0000 C   0  0
   11.5903    7.2584    0.0000 C   0  0
   10.9053    6.8670    0.0000 C   0  0
   10.2203    7.2584    0.0000 C   0  0
    9.5352    6.8670    0.0000 C   0  0
    8.8503    7.2584    0.0000 C   0  0
    8.1653    6.8670    0.0000 C   0  0
    7.4802    7.2584    0.0000 C   0  0
    6.7952    6.8670    0.0000 C   0  0
   21.8841    8.3166    0.0000 S   0  0
   21.6798    9.0787    0.0000 O   0  0
   21.2008    7.9222    0.0000 O   0  0
   22.2786    8.9999    0.0000 O   0  0
   15.9601    6.6489    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
  9 56  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020004

> <Synonyms>
LMSP06020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020004

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27384

> <Molecular_Formula>
C42H81NO12S

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.54795

$$$$

  SciTegic01210910592D

 58 58  0  0  0  0            999 V2000
   19.1277    6.8693    0.0000 C   0  0  1  0  0  0
   18.4472    7.2611    0.0000 C   0  0  1  0  0  0
   17.7667    6.8693    0.0000 C   0  0
   18.7343    6.1889    0.0000 N   0  0
   19.8081    7.2621    0.0000 C   0  0
   20.4887    6.8693    0.0000 O   0  0
   18.0215    5.7867    0.0000 C   0  0
   18.0215    5.0000    0.0000 O   0  0
   17.3412    6.1798    0.0000 C   0  0
   18.8176    7.9026    0.0000 O   0  0
   24.4982    7.5560    0.0000 C   0  0  1  0  0  0
   23.8623    6.4542    0.0000 C   0  0  2  0  0  0
   22.6314    6.7767    0.0000 O   0  0
   21.4082    6.4268    0.0000 C   0  0  2  0  0  0
   22.0444    7.5287    0.0000 C   0  0
   23.2751    7.2064    0.0000 C   0  0
   21.3235    7.3357    0.0000 O   0  0
   24.4932    6.6232    0.0000 C   0  0
   24.8907    6.3937    0.0000 O   0  0
   23.8308    7.7621    0.0000 O   0  0
   24.4982    8.2255    0.0000 O   0  0
   16.6554    5.7867    0.0000 C   0  0
   15.9696    6.1798    0.0000 C   0  0
   15.2838    5.7867    0.0000 C   0  0
   14.5979    6.1798    0.0000 C   0  0
   13.9122    5.7867    0.0000 C   0  0
   13.2263    6.1798    0.0000 C   0  0
   12.5405    5.7867    0.0000 C   0  0
   11.8547    6.1798    0.0000 C   0  0
   11.1689    5.7867    0.0000 C   0  0
   10.4830    6.1798    0.0000 C   0  0
    9.7972    5.7867    0.0000 C   0  0
    9.1114    6.1798    0.0000 C   0  0
    8.4255    5.7867    0.0000 C   0  0
    7.7398    6.1798    0.0000 C   0  0
    7.0540    5.7867    0.0000 C   0  0
    6.3681    6.1798    0.0000 C   0  0
   17.0812    7.2611    0.0000 C   0  0
   16.3954    6.8693    0.0000 C   0  0
   15.7095    7.2611    0.0000 C   0  0
   15.0238    6.8693    0.0000 C   0  0
   14.3379    7.2611    0.0000 C   0  0
   13.6521    6.8693    0.0000 C   0  0
   12.9663    7.2611    0.0000 C   0  0
   12.2806    6.8693    0.0000 C   0  0
   11.5946    7.2611    0.0000 C   0  0
   10.9088    6.8693    0.0000 C   0  0
   10.2231    7.2611    0.0000 C   0  0
    9.5371    6.8693    0.0000 C   0  0
    8.8514    7.2611    0.0000 C   0  0
    8.1656    6.8693    0.0000 C   0  0
   23.2722    8.3206    0.0000 S   0  0
   23.0678    9.0836    0.0000 O   0  0
   22.5882    7.9256    0.0000 O   0  0
   23.6672    9.0047    0.0000 O   0  0
    5.6841    5.7848    0.0000 C   0  0
    5.0000    6.1798    0.0000 C   0  0
   17.3412    6.6644    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 37 56  1  0
 56 57  1  0
  9 58  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020005

> <Synonyms>
LMSP06020005

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020005

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27385

> <Molecular_Formula>
C44H85NO12S

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.57925

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
   19.5781    6.7586    0.0000 C   0  0  1  0  0  0
   18.9380    7.1272    0.0000 C   0  0  1  0  0  0
   18.2979    6.7586    0.0000 C   0  0
   19.2082    6.1185    0.0000 N   0  0
   20.2184    7.1281    0.0000 C   0  0
   20.8587    6.7586    0.0000 O   0  0
   18.5376    5.7402    0.0000 C   0  0
   18.5376    5.0000    0.0000 O   0  0
   17.8976    6.1099    0.0000 C   0  0
   19.2866    7.7307    0.0000 O   0  0
   24.6307    7.4046    0.0000 C   0  0  1  0  0  0
   24.0325    6.3681    0.0000 C   0  0  2  0  0  0
   22.8745    6.6715    0.0000 O   0  0
   21.7237    6.3423    0.0000 C   0  0  2  0  0  0
   22.3222    7.3789    0.0000 C   0  0
   23.4800    7.0757    0.0000 C   0  0
   21.6439    7.1974    0.0000 O   0  0
   24.6260    6.5271    0.0000 C   0  0
   25.0000    6.3112    0.0000 O   0  0
   24.0029    7.5985    0.0000 O   0  0
   24.6307    8.0345    0.0000 O   0  0
   17.2524    5.7402    0.0000 C   0  0
   16.6071    6.1099    0.0000 C   0  0
   15.9619    5.7402    0.0000 C   0  0
   15.3167    6.1099    0.0000 C   0  0
   14.6716    5.7402    0.0000 C   0  0
   14.0263    6.1099    0.0000 C   0  0
   13.3811    5.7402    0.0000 C   0  0
   12.7359    6.1099    0.0000 C   0  0
   12.0907    5.7402    0.0000 C   0  0
   11.4455    6.1099    0.0000 C   0  0
   10.8003    5.7402    0.0000 C   0  0
   10.1551    6.1099    0.0000 C   0  0
    9.5098    5.7402    0.0000 C   0  0
    8.8647    6.1099    0.0000 C   0  0
    8.2194    5.7402    0.0000 C   0  0
    7.5743    6.1099    0.0000 C   0  0
   17.6528    7.1272    0.0000 C   0  0
   17.0077    6.7586    0.0000 C   0  0
   16.3625    7.1272    0.0000 C   0  0
   15.7174    6.7586    0.0000 C   0  0
   15.0721    7.1272    0.0000 C   0  0
   14.4269    6.7586    0.0000 C   0  0
   13.7817    7.1272    0.0000 C   0  0
   13.1365    6.7586    0.0000 C   0  0
   12.4913    7.1272    0.0000 C   0  0
   11.8461    6.7586    0.0000 C   0  0
   11.2009    7.1272    0.0000 C   0  0
   10.5556    6.7586    0.0000 C   0  0
    9.9105    7.1272    0.0000 C   0  0
    9.2652    6.7586    0.0000 C   0  0
   23.4774    8.1239    0.0000 S   0  0
   23.2850    8.8418    0.0000 O   0  0
   22.8338    7.7524    0.0000 O   0  0
   23.8489    8.7675    0.0000 O   0  0
    6.9307    5.7384    0.0000 C   0  0
    6.2872    6.1099    0.0000 C   0  0
    5.6436    5.7384    0.0000 C   0  0
    5.0000    6.1099    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 37 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020009

> <Synonyms>
LMSP06020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020009

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27386

> <Molecular_Formula>
C46H89NO11S

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.615635

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
   19.0297    6.8564    0.0000 C   0  0  1  0  0  0
   18.3541    7.2454    0.0000 C   0  0  1  0  0  0
   17.6783    6.8564    0.0000 C   0  0
   18.6392    6.1806    0.0000 N   0  0
   19.7055    7.2464    0.0000 C   0  0
   20.3813    6.8564    0.0000 O   0  0
   17.9313    5.7814    0.0000 C   0  0
   17.9313    5.0000    0.0000 O   0  0
   17.2558    6.1717    0.0000 C   0  0
   18.7219    7.8824    0.0000 O   0  0
   24.3630    7.5382    0.0000 C   0  0  1  0  0  0
   23.7316    6.4442    0.0000 C   0  0  2  0  0  0
   22.5093    6.7644    0.0000 O   0  0
   21.2945    6.4169    0.0000 C   0  0  2  0  0  0
   21.9262    7.5111    0.0000 C   0  0
   23.1484    7.1912    0.0000 C   0  0
   21.2104    7.3196    0.0000 O   0  0
   24.3581    6.6119    0.0000 C   0  0
   24.7530    6.3840    0.0000 O   0  0
   23.7003    7.7430    0.0000 O   0  0
   24.3630    8.2032    0.0000 O   0  0
   16.5747    5.7814    0.0000 C   0  0
   15.8936    6.1717    0.0000 C   0  0
   15.2126    5.7814    0.0000 C   0  0
   14.5313    6.1717    0.0000 C   0  0
   13.8504    5.7814    0.0000 C   0  0
   13.1694    6.1717    0.0000 C   0  0
   12.4882    5.7814    0.0000 C   0  0
   11.8072    6.1717    0.0000 C   0  0
   11.1262    5.7814    0.0000 C   0  0
   10.4450    6.1717    0.0000 C   0  0
    9.7641    5.7814    0.0000 C   0  0
    9.0830    6.1717    0.0000 C   0  0
    8.4018    5.7814    0.0000 C   0  0
    7.7209    6.1717    0.0000 C   0  0
    7.0397    5.7814    0.0000 C   0  0
    6.3586    6.1717    0.0000 C   0  0
   16.9975    7.2454    0.0000 C   0  0
   16.3163    6.8564    0.0000 C   0  0
   15.6353    7.2454    0.0000 C   0  0
   14.9544    6.8564    0.0000 C   0  0
   14.2732    7.2454    0.0000 C   0  0
   13.5922    6.8564    0.0000 C   0  0
   12.9111    7.2454    0.0000 C   0  0
   12.2301    6.8564    0.0000 C   0  0
   11.5490    7.2454    0.0000 C   0  0
   10.8679    6.8564    0.0000 C   0  0
   10.1869    7.2454    0.0000 C   0  0
    9.5057    6.8564    0.0000 C   0  0
    8.8247    7.2454    0.0000 C   0  0
    8.1436    6.8564    0.0000 C   0  0
   23.1456    8.2976    0.0000 S   0  0
   22.9426    9.0553    0.0000 O   0  0
   22.4664    7.9054    0.0000 O   0  0
   23.5378    8.9770    0.0000 O   0  0
    5.6795    5.7795    0.0000 C   0  0
    5.0000    6.1717    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 37 56  1  0
 56 57  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020010

> <Synonyms>
LMSP06020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27387

> <Molecular_Formula>
C44H85NO11S

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.584335

$$$$

  SciTegic01210910592D

 60 60  0  0  0  0            999 V2000
   19.5782    6.7587    0.0000 C   0  0  1  0  0  0
   18.9381    7.1272    0.0000 C   0  0  1  0  0  0
   18.2978    6.7587    0.0000 C   0  0
   19.2082    6.1185    0.0000 N   0  0
   20.2183    7.1282    0.0000 C   0  0
   20.8586    6.7587    0.0000 O   0  0
   18.5376    5.7403    0.0000 C   0  0
   18.5376    5.0000    0.0000 O   0  0
   17.8975    6.1100    0.0000 C   0  0
   19.2866    7.7307    0.0000 O   0  0
   24.6307    7.4046    0.0000 C   0  0  1  0  0  0
   24.0325    6.3682    0.0000 C   0  0  2  0  0  0
   22.8745    6.6715    0.0000 O   0  0
   21.7236    6.3423    0.0000 C   0  0  2  0  0  0
   22.3222    7.3789    0.0000 C   0  0
   23.4800    7.0758    0.0000 C   0  0
   21.6439    7.1974    0.0000 O   0  0
   24.6260    6.5271    0.0000 C   0  0
   25.0000    6.3112    0.0000 O   0  0
   24.0028    7.5985    0.0000 O   0  0
   24.6307    8.0345    0.0000 O   0  0
   17.2524    5.7403    0.0000 C   0  0
   16.6072    6.1100    0.0000 C   0  0
   15.9620    5.7403    0.0000 C   0  0
   15.3166    6.1100    0.0000 C   0  0
   14.6715    5.7403    0.0000 C   0  0
   14.0263    6.1100    0.0000 C   0  0
   13.3810    5.7403    0.0000 C   0  0
   12.7359    6.1100    0.0000 C   0  0
   12.0908    5.7403    0.0000 C   0  0
   11.4455    6.1100    0.0000 C   0  0
   10.8002    5.7403    0.0000 C   0  0
   10.1551    6.1100    0.0000 C   0  0
    9.5098    5.7403    0.0000 C   0  0
    8.8648    6.1100    0.0000 C   0  0
    8.2194    5.7403    0.0000 C   0  0
    7.5741    6.1100    0.0000 C   0  0
   17.6529    7.1272    0.0000 C   0  0
   17.0076    6.7587    0.0000 C   0  0
   16.3624    7.1272    0.0000 C   0  0
   15.7174    6.7587    0.0000 C   0  0
   15.0721    7.1272    0.0000 C   0  0
   14.4268    6.7587    0.0000 C   0  0
   13.7817    7.1272    0.0000 C   0  0
   13.1366    6.7587    0.0000 C   0  0
   12.4913    7.1272    0.0000 C   0  0
   11.8460    6.7587    0.0000 C   0  0
   11.2008    7.1272    0.0000 C   0  0
   10.5555    6.7587    0.0000 C   0  0
    9.9105    7.1272    0.0000 C   0  0
    9.2652    6.7587    0.0000 C   0  0
   23.4773    8.1240    0.0000 S   0  0
   23.2850    8.8418    0.0000 O   0  0
   22.8339    7.7524    0.0000 O   0  0
   23.8489    8.7677    0.0000 O   0  0
    6.9307    5.7385    0.0000 C   0  0
    6.2871    6.1100    0.0000 C   0  0
    5.6435    5.7385    0.0000 C   0  0
    5.0000    6.1100    0.0000 C   0  0
   17.8975    6.5599    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 37 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
  9 60  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020011

> <Synonyms>
LMSP06020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020011

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27388

> <Molecular_Formula>
C46H89NO12S

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.61055

$$$$

  SciTegic01210910592D

 61 61  0  0  0  0            999 V2000
   19.9060    6.6523    0.0000 C   0  0  1  0  0  0
   19.3046    6.9985    0.0000 C   0  0  1  0  0  0
   18.7031    6.6523    0.0000 C   0  0
   19.5584    6.0509    0.0000 N   0  0
   20.5075    6.9995    0.0000 C   0  0
   21.1090    6.6523    0.0000 O   0  0
   18.9283    5.6955    0.0000 C   0  0
   18.9283    5.0000    0.0000 O   0  0
   18.3270    6.0429    0.0000 C   0  0
   19.6320    7.5656    0.0000 O   0  0
   24.6530    7.2592    0.0000 C   0  0  1  0  0  0
   24.0910    6.2854    0.0000 C   0  0  2  0  0  0
   23.0030    6.5704    0.0000 O   0  0
   21.9217    6.2612    0.0000 C   0  0  2  0  0  0
   22.4840    7.2351    0.0000 C   0  0
   23.5719    6.9503    0.0000 C   0  0
   21.8468    7.0646    0.0000 O   0  0
   24.6486    6.4347    0.0000 C   0  0
   25.0000    6.2319    0.0000 O   0  0
   24.0631    7.4414    0.0000 O   0  0
   24.6530    7.8510    0.0000 O   0  0
   17.7209    5.6955    0.0000 C   0  0
   17.1147    6.0429    0.0000 C   0  0
   16.5085    5.6955    0.0000 C   0  0
   15.9021    6.0429    0.0000 C   0  0
   15.2960    5.6955    0.0000 C   0  0
   14.6898    6.0429    0.0000 C   0  0
   14.0836    5.6955    0.0000 C   0  0
   13.4775    6.0429    0.0000 C   0  0
   12.8713    5.6955    0.0000 C   0  0
   12.2650    6.0429    0.0000 C   0  0
   11.6589    5.6955    0.0000 C   0  0
   11.0528    6.0429    0.0000 C   0  0
   10.4465    5.6955    0.0000 C   0  0
    9.8404    6.0429    0.0000 C   0  0
    9.2341    5.6955    0.0000 C   0  0
    8.6278    6.0429    0.0000 C   0  0
   18.0971    6.9985    0.0000 C   0  0
   17.4909    6.6523    0.0000 C   0  0
   16.8847    6.9985    0.0000 C   0  0
   16.2786    6.6523    0.0000 C   0  0
   15.6723    6.9985    0.0000 C   0  0
   15.0662    6.6523    0.0000 C   0  0
   14.4601    6.9985    0.0000 C   0  0
   13.8539    6.6523    0.0000 C   0  0
   13.2476    6.9985    0.0000 C   0  0
   12.6414    6.6523    0.0000 C   0  0
   12.0352    6.9985    0.0000 C   0  0
   11.4289    6.6523    0.0000 C   0  0
   10.8229    6.9985    0.0000 C   0  0
   10.2167    6.6523    0.0000 C   0  0
   23.5694    7.9351    0.0000 S   0  0
   23.3887    8.6095    0.0000 O   0  0
   22.9648    7.5860    0.0000 O   0  0
   23.9185    8.5398    0.0000 O   0  0
    8.0233    5.6938    0.0000 C   0  0
    7.4186    6.0429    0.0000 C   0  0
    6.8140    5.6938    0.0000 C   0  0
    6.2093    6.0429    0.0000 C   0  0
    5.6047    5.6938    0.0000 C   0  0
    5.0000    6.0429    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 37 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020013

> <Synonyms>
LMSP06020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020013

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27389

> <Molecular_Formula>
C48H93NO11S

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.646935

$$$$

  SciTegic01210910592D

 62 62  0  0  0  0            999 V2000
   19.9903    6.6249    0.0000 C   0  0  1  0  0  0
   19.3989    6.9654    0.0000 C   0  0  1  0  0  0
   18.8074    6.6249    0.0000 C   0  0
   19.6485    6.0334    0.0000 N   0  0
   20.5818    6.9663    0.0000 C   0  0
   21.1735    6.6249    0.0000 O   0  0
   19.0289    5.6840    0.0000 C   0  0
   19.0289    5.0000    0.0000 O   0  0
   18.4376    6.0256    0.0000 C   0  0
   19.7209    7.5231    0.0000 O   0  0
   24.6588    7.2218    0.0000 C   0  0  1  0  0  0
   24.1060    6.2641    0.0000 C   0  0  2  0  0  0
   23.0361    6.5444    0.0000 O   0  0
   21.9728    6.2403    0.0000 C   0  0  2  0  0  0
   22.5257    7.1980    0.0000 C   0  0
   23.5955    6.9180    0.0000 C   0  0
   21.8991    7.0303    0.0000 O   0  0
   24.6544    6.4110    0.0000 C   0  0
   25.0000    6.2115    0.0000 O   0  0
   24.0786    7.4010    0.0000 O   0  0
   24.6588    7.8038    0.0000 O   0  0
   17.8415    5.6840    0.0000 C   0  0
   17.2452    6.0256    0.0000 C   0  0
   16.6492    5.6840    0.0000 C   0  0
   16.0528    6.0256    0.0000 C   0  0
   15.4568    5.6840    0.0000 C   0  0
   14.8607    6.0256    0.0000 C   0  0
   14.2644    5.6840    0.0000 C   0  0
   13.6684    6.0256    0.0000 C   0  0
   13.0723    5.6840    0.0000 C   0  0
   12.4760    6.0256    0.0000 C   0  0
   11.8800    5.6840    0.0000 C   0  0
   11.2839    6.0256    0.0000 C   0  0
   10.6875    5.6840    0.0000 C   0  0
   10.0916    6.0256    0.0000 C   0  0
    9.4953    5.6840    0.0000 C   0  0
    8.8991    6.0256    0.0000 C   0  0
   18.2115    6.9654    0.0000 C   0  0
   17.6153    6.6249    0.0000 C   0  0
   17.0191    6.9654    0.0000 C   0  0
   16.4231    6.6249    0.0000 C   0  0
   15.8269    6.9654    0.0000 C   0  0
   15.2308    6.6249    0.0000 C   0  0
   14.6347    6.9654    0.0000 C   0  0
   14.0386    6.6249    0.0000 C   0  0
   13.4423    6.9654    0.0000 C   0  0
   12.8461    6.6249    0.0000 C   0  0
   12.2501    6.9654    0.0000 C   0  0
   11.6538    6.6249    0.0000 C   0  0
   11.0577    6.9654    0.0000 C   0  0
   10.4616    6.6249    0.0000 C   0  0
   23.5930    7.8864    0.0000 S   0  0
   23.4153    8.5497    0.0000 O   0  0
   22.9985    7.5431    0.0000 O   0  0
   23.9363    8.4812    0.0000 O   0  0
    8.3046    5.6823    0.0000 C   0  0
    7.7099    6.0256    0.0000 C   0  0
   18.4376    6.4355    0.0000 O   0  0
    7.0324    5.6344    0.0000 C   0  0
    6.3549    6.0256    0.0000 C   0  0
    5.6775    5.6344    0.0000 C   0  0
    5.0000    6.0256    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 37 56  1  0
 56 57  1  0
  9 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020014

> <Synonyms>
LMSP06020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020014

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27390

> <Molecular_Formula>
C48H93NO12S

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.64185

$$$$

  SciTegic01210910592D

 61 61  0  0  0  0            999 V2000
   19.9084    6.6515    0.0000 C   0  0  1  0  0  0
   19.3072    6.9976    0.0000 C   0  0  1  0  0  0
   18.7060    6.6515    0.0000 C   0  0
   19.5608    6.0504    0.0000 N   0  0
   20.5096    6.9986    0.0000 C   0  0
   21.1110    6.6515    0.0000 O   0  0
   18.9312    5.6951    0.0000 C   0  0
   18.9312    5.0000    0.0000 O   0  0
   18.3301    6.0425    0.0000 C   0  0
   19.6345    7.5645    0.0000 O   0  0
   24.6533    7.2582    0.0000 C   0  0  1  0  0  0
   24.0914    6.2849    0.0000 C   0  0  2  0  0  0
   23.0040    6.5698    0.0000 O   0  0
   21.9233    6.2607    0.0000 C   0  0  2  0  0  0
   22.4853    7.2341    0.0000 C   0  0
   23.5726    6.9494    0.0000 C   0  0
   21.8483    7.0636    0.0000 O   0  0
   24.6488    6.4341    0.0000 C   0  0
   25.0000    6.2313    0.0000 O   0  0
   24.0636    7.4404    0.0000 O   0  0
   24.6533    7.8498    0.0000 O   0  0
   17.7242    5.6951    0.0000 C   0  0
   17.1183    6.0425    0.0000 C   0  0
   16.5124    5.6951    0.0000 C   0  0
   15.9064    6.0425    0.0000 C   0  0
   15.3005    5.6951    0.0000 C   0  0
   14.6946    6.0425    0.0000 C   0  0
   14.0887    5.6951    0.0000 C   0  0
   13.4828    6.0425    0.0000 C   0  0
   12.8769    5.6951    0.0000 C   0  0
   12.2709    6.0425    0.0000 C   0  0
   11.6651    5.6951    0.0000 C   0  0
   11.0591    6.0425    0.0000 C   0  0
   10.4532    5.6951    0.0000 C   0  0
    9.8473    5.6951    0.0000 C   0  0
    9.2414    6.0425    0.0000 C   0  0
    8.6355    5.6951    0.0000 C   0  0
    8.0296    6.0425    0.0000 C   0  0
    7.4237    5.6951    0.0000 C   0  0
    6.8177    6.0425    0.0000 C   0  0
    6.2119    5.6951    0.0000 C   0  0
    5.6059    6.0425    0.0000 C   0  0
    5.0000    5.6951    0.0000 C   0  0
   18.1004    6.9976    0.0000 C   0  0
   17.4944    6.6515    0.0000 C   0  0
   16.8886    6.9976    0.0000 C   0  0
   16.2826    6.6515    0.0000 C   0  0
   15.6767    6.9976    0.0000 C   0  0
   15.0708    6.6515    0.0000 C   0  0
   14.4649    6.9976    0.0000 C   0  0
   13.8590    6.6515    0.0000 C   0  0
   13.2530    6.9976    0.0000 C   0  0
   12.6472    6.6515    0.0000 C   0  0
   12.0412    6.9976    0.0000 C   0  0
   11.4354    6.6515    0.0000 C   0  0
   10.8294    6.9976    0.0000 C   0  0
   10.2235    6.6515    0.0000 C   0  0
   23.5701    7.9338    0.0000 S   0  0
   22.8723    7.9338    0.0000 O   0  0
   23.9191    8.5381    0.0000 O   0  0
   23.0766    8.4273    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 20 58  1  0
 58 59  2  0
 58 60  2  0
 58 61  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020015

> <Synonyms>
LMSP06020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020015

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27391

> <Molecular_Formula>
C48H91NO11S

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.631285

$$$$

  SciTegic01210910592D

 62 62  0  0  0  0            999 V2000
   19.9084    6.6515    0.0000 C   0  0  1  0  0  0
   19.3072    6.9976    0.0000 C   0  0  1  0  0  0
   18.7060    6.6515    0.0000 C   0  0
   19.5608    6.0504    0.0000 N   0  0
   20.5096    6.9986    0.0000 C   0  0
   21.1110    6.6515    0.0000 O   0  0
   18.9312    5.6951    0.0000 C   0  0
   18.9312    5.0000    0.0000 O   0  0
   18.3301    6.0425    0.0000 C   0  0
   19.6345    7.5645    0.0000 O   0  0
   24.6533    7.2582    0.0000 C   0  0  1  0  0  0
   24.0914    6.2849    0.0000 C   0  0  2  0  0  0
   23.0040    6.5698    0.0000 O   0  0
   21.9233    6.2607    0.0000 C   0  0  2  0  0  0
   22.4853    7.2341    0.0000 C   0  0
   23.5726    6.9494    0.0000 C   0  0
   21.8483    7.0636    0.0000 O   0  0
   24.6488    6.4341    0.0000 C   0  0
   25.0000    6.2313    0.0000 O   0  0
   24.0636    7.4404    0.0000 O   0  0
   24.6533    7.8498    0.0000 O   0  0
   17.7242    5.6951    0.0000 C   0  0
   17.1183    6.0425    0.0000 C   0  0
   16.5124    5.6951    0.0000 C   0  0
   15.9064    6.0425    0.0000 C   0  0
   15.3005    5.6951    0.0000 C   0  0
   14.6946    6.0425    0.0000 C   0  0
   14.0887    5.6951    0.0000 C   0  0
   13.4828    6.0425    0.0000 C   0  0
   12.8769    5.6951    0.0000 C   0  0
   12.2709    6.0425    0.0000 C   0  0
   11.6651    5.6951    0.0000 C   0  0
   11.0591    6.0425    0.0000 C   0  0
   10.4532    5.6951    0.0000 C   0  0
    9.8473    5.6951    0.0000 C   0  0
    9.2414    6.0425    0.0000 C   0  0
    8.6355    5.6951    0.0000 C   0  0
    8.0296    6.0425    0.0000 C   0  0
    7.4237    5.6951    0.0000 C   0  0
    6.8177    6.0425    0.0000 C   0  0
    6.2119    5.6951    0.0000 C   0  0
    5.6059    6.0425    0.0000 C   0  0
    5.0000    5.6951    0.0000 C   0  0
   18.1004    6.9976    0.0000 C   0  0
   17.4944    6.6515    0.0000 C   0  0
   16.8886    6.9976    0.0000 C   0  0
   16.2826    6.6515    0.0000 C   0  0
   15.6767    6.9976    0.0000 C   0  0
   15.0708    6.6515    0.0000 C   0  0
   14.4649    6.9976    0.0000 C   0  0
   13.8590    6.6515    0.0000 C   0  0
   13.2530    6.9976    0.0000 C   0  0
   12.6472    6.6515    0.0000 C   0  0
   12.0412    6.9976    0.0000 C   0  0
   11.4354    6.6515    0.0000 C   0  0
   10.8294    6.9976    0.0000 C   0  0
   10.2235    6.6515    0.0000 C   0  0
   23.5701    7.9338    0.0000 S   0  0
   22.8723    7.9338    0.0000 O   0  0
   23.9191    8.5381    0.0000 O   0  0
   23.0766    8.4273    0.0000 O   0  0
   18.3301    6.4788    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  7  8  2  0
  7  9  1  0
  7  4  1  0
  2 10  1  1
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 12  1  1
 14 13  1  1
 12 13  1  1
 15 17  1  0
 12 18  1  0
 18 19  1  0
 16 20  1  0
  6 14  1  0
 11 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  3 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 20 58  1  0
 58 59  2  0
 58 60  2  0
 58 61  1  0
  9 62  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06020016

> <Synonyms>
LMSP06020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06020016

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
27392

> <Molecular_Formula>
C48H91NO12S

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.6262

$$$$

  SciTegic01210910592D

 52 52  0  0  0  0            999 V2000
   15.3746    5.0000    0.0000 O   0  0
   15.3746    5.7660    0.0000 C   0  0
   16.2751    7.9327    0.0000 O   0  0
   16.1724    6.2228    0.0000 N   0  0
    5.9404    6.8859    0.0000 C   0  0
    6.6038    7.2690    0.0000 C   0  0
    7.2673    6.8860    0.0000 C   0  0
    7.9307    7.2691    0.0000 C   0  0
    8.5942    6.8860    0.0000 C   0  0
    9.2577    7.2691    0.0000 C   0  0
    9.9211    6.8861    0.0000 C   0  0
   10.5845    7.2691    0.0000 C   0  0
   11.2480    6.8861    0.0000 C   0  0
   11.9114    7.2692    0.0000 C   0  0
   12.5748    6.8861    0.0000 C   0  0
   13.2383    7.2692    0.0000 C   0  0
   13.9017    6.8862    0.0000 C   0  0
   14.5651    7.2692    0.0000 C   0  0
   15.2286    6.8862    0.0000 C   0  0
   15.8920    7.2693    0.0000 C   0  0  2  0  0  0
   16.5555    6.8863    0.0000 C   0  0  2  0  0  0
   17.2189    7.2693    0.0000 C   0  0
   18.0243    6.8942    0.0000 O   0  0
   21.9609    7.7327    0.0000 C   0  0  2  0  0  0
   21.3408    6.6586    0.0000 C   0  0  2  0  0  0
   20.1410    6.9730    0.0000 O   0  0
   18.9485    6.6319    0.0000 C   0  0  2  0  0  0
   19.5685    7.7062    0.0000 C   0  0
   20.7685    7.3919    0.0000 C   0  0
   18.8658    7.5179    0.0000 O   0  0
   21.3101    7.9336    0.0000 O   0  0
   14.7642    6.1184    0.0000 C   0  0
   14.1540    5.7660    0.0000 C   0  0
   13.5438    6.1184    0.0000 C   0  0
   12.9335    5.7660    0.0000 C   0  0
   12.3232    6.1184    0.0000 C   0  0
   11.7129    5.7660    0.0000 C   0  0
   11.1027    6.1184    0.0000 C   0  0
   10.4924    5.7660    0.0000 C   0  0
    9.8821    6.1184    0.0000 C   0  0
    9.2719    5.7660    0.0000 C   0  0
    8.6616    6.1184    0.0000 C   0  0
    8.0513    5.7660    0.0000 C   0  0
    7.4411    6.1184    0.0000 C   0  0
    6.8308    5.7660    0.0000 C   0  0
    6.2205    6.1184    0.0000 C   0  0
    5.6102    5.7660    0.0000 C   0  0
    5.0000    6.1184    0.0000 C   0  0
   22.9218    7.4752    0.0000 O   0  0
   22.3381    6.9004    0.0000 C   0  0
   22.9411    6.1079    0.0000 O   0  0
   22.6415    7.8490    0.0000 O   0  0
  2  1  2  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  1  0
 21 22  1  6
 23 22  1  0
  4  2  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 25  1  0
 27 26  1  0
 25 26  1  0
 21  4  1  0
 20  3  1  1
 28 30  1  0
 29 31  1  0
 32  2  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 24 49  1  6
 27 23  1  1
 25 50  1  1
 50 51  2  0
 50 52  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06030001

> <Synonyms>
LMSP06030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06030001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@@H]([C@@H](O)C(O)C1O)C(=O)O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
27393

> <Molecular_Formula>
C42H79NO9

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.575484

$$$$

  SciTegic01210910592D

 75 76  0  0  0  0            999 V2000
   20.1414    6.5046    0.0000 O   0  0
   19.6207    6.8044    0.0000 C   0  0
   19.0998    6.5046    0.0000 C   0  0  1  0  0  0
   18.5790    6.8044    0.0000 C   0  0  1  0  0  0
   18.0581    6.5046    0.0000 C   0  0  1  0  0  0
   17.5372    6.8044    0.0000 C   0  0
   17.0164    6.5046    0.0000 C   0  0
   16.4956    6.8044    0.0000 C   0  0
   15.9747    6.5046    0.0000 C   0  0
   15.4539    6.8044    0.0000 C   0  0
   14.9331    6.5046    0.0000 C   0  0
   14.4123    6.8044    0.0000 C   0  0
   13.8914    6.5046    0.0000 C   0  0
   13.3705    6.8044    0.0000 C   0  0
   12.8497    6.5046    0.0000 C   0  0
   12.3288    6.8044    0.0000 C   0  0
   11.8080    6.5046    0.0000 C   0  0
   11.2871    6.8057    0.0000 C   0  0
   10.7663    6.5046    0.0000 C   0  0
   18.8800    7.3259    0.0000 O   0  0
   18.9111    5.9926    0.0000 N   0  0
   17.6672    5.9647    0.0000 O   0  0
   18.4920    5.4284    0.0000 C   0  0
   18.4920    5.0000    0.0000 O   0  0
   17.9523    5.7399    0.0000 C   0  0
   17.4127    5.4284    0.0000 C   0  0
   16.8730    5.7399    0.0000 C   0  0
   16.3333    5.4284    0.0000 C   0  0
   15.7936    5.7399    0.0000 C   0  0
   15.2540    5.4284    0.0000 C   0  0
   14.7142    5.7399    0.0000 C   0  0
   14.1745    5.4284    0.0000 C   0  0
   13.6349    5.7399    0.0000 C   0  0
   13.0952    5.4284    0.0000 C   0  0
   12.5555    5.7399    0.0000 C   0  0
   12.0158    5.4284    0.0000 C   0  0
   11.4762    5.7399    0.0000 C   0  0
   10.9365    5.4284    0.0000 C   0  0
   10.3968    5.7399    0.0000 C   0  0
    9.8572    5.4284    0.0000 C   0  0
    9.3175    5.7399    0.0000 C   0  0
    8.7778    5.4284    0.0000 C   0  0
    8.2381    5.7399    0.0000 C   0  0
    7.6984    5.4284    0.0000 C   0  0
    7.1587    5.7399    0.0000 C   0  0
    6.6190    5.4284    0.0000 C   0  0
    6.0794    5.7399    0.0000 C   0  0
    5.5397    5.4284    0.0000 C   0  0
    5.0000    5.7399    0.0000 C   0  0
   23.5213    6.7610    0.0000 C   0  0
   22.5528    7.0197    0.0000 C   0  0
   22.0498    6.1443    0.0000 C   0  0  1  0  0  0
   23.0195    6.4055    0.0000 C   0  0
   23.9906    6.1443    0.0000 C   0  0  1  0  0  0
   24.4911    7.0197    0.0000 C   0  0
   21.9642    6.8620    0.0000 O   0  0
   23.0165    7.1780    0.0000 O   0  0
   23.8768    7.2019    0.0000 O   0  0
   24.6654    6.3655    0.0000 O   0  0
   25.0000    6.8912    0.0000 O   0  0
   21.4343    6.4522    0.0000 O   0  0
   20.8896    6.6740    0.0000 P   0  0
   20.6260    6.2172    0.0000 O   0  0
   20.8896    7.2188    0.0000 O   0  0
   21.4507    9.0125    0.0000 O   0  0
   21.9562    8.0991    0.0000 C   0  0  1  0  0  0
   19.4393    9.0455    0.0000 C   0  0  1  0  0  0
   20.4383    8.7398    0.0000 C   0  0
   18.8151    8.6852    0.0000 O   0  0
   19.2442    8.3024    0.0000 O   0  0
   21.4808    7.9077    0.0000 N   0  0
   19.8473    9.1519    0.0000 C   0  0
   20.9584    8.4025    0.0000 C   0  0  1  0  0  0
   19.9422    8.1322    0.0000 C   0  0
   20.2541    9.3868    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4 20  1  1
  3 21  1  6
  5 22  1  6
 21 23  1  0
 23 24  2  0
 25 23  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 54 55  1  0
 54 53  1  1
 52 53  1  1
 51 56  1  0
 53 57  1  0
 50 58  1  0
 54 59  1  0
 55 60  1  0
 62 61  1  0
 62 63  1  0
 62 64  2  0
 61 52  1  0
  1 62  1  0
 65 66  1  0
 66 73  1  1
 67 74  1  1
 67 68  1  0
 65 68  1  0
 67 69  1  0
 70 74  1  0
 71 73  1  0
 68 72  1  0
 73 74  1  1
 72 75  1  0
 56 66  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP06040001

> <Synonyms>
LMSP06040001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP06040001

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <MMDid>
27394

> <Molecular_Formula>
C56H111N2O16P

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1098.767125

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
   15.1784    6.6841    0.0000 O   0  0
   15.0773    5.0000    0.0000 N   0  0
    5.0000    5.6530    0.0000 C   0  0
    5.6535    6.0303    0.0000 C   0  0
    6.3069    5.6532    0.0000 C   0  0
    6.9602    6.0304    0.0000 C   0  0
    7.6137    5.6532    0.0000 C   0  0
    8.2672    6.0304    0.0000 C   0  0
    8.9204    5.6533    0.0000 C   0  0
    9.5740    6.0305    0.0000 C   0  0
   10.2273    5.6533    0.0000 C   0  0
   10.8806    6.0306    0.0000 C   0  0
   11.5341    5.6533    0.0000 C   0  0
   12.1875    6.0306    0.0000 C   0  0
   12.8410    5.6534    0.0000 C   0  0
   13.4944    6.0306    0.0000 C   0  0
   14.1477    5.6534    0.0000 C   0  0
   14.8012    6.0307    0.0000 C   0  0  2  0  0  0
   15.4545    5.6535    0.0000 C   0  0  2  0  0  0
   16.1079    6.0307    0.0000 C   0  0
   16.9011    5.6613    0.0000 O   0  0
   20.7434    6.5521    0.0000 C   0  0  1  0  0  0
   20.1326    5.4944    0.0000 C   0  0  2  0  0  0
   18.9510    5.8040    0.0000 O   0  0
   17.7764    5.4681    0.0000 C   0  0  2  0  0  0
   18.3871    6.5260    0.0000 C   0  0
   19.5688    6.2166    0.0000 C   0  0
   17.6950    6.3407    0.0000 O   0  0
   20.7384    5.6566    0.0000 C   0  0
   21.1201    5.4362    0.0000 O   0  0
   20.1025    6.7501    0.0000 O   0  0
   20.7434    7.1182    0.0000 O   0  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 22 23  1  1
 25 24  1  1
 23 24  1  1
 19  2  1  6
 18  1  1  1
 26 28  1  0
 23 29  1  0
 29 30  1  0
 27 31  1  0
 21 25  1  0
 22 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMSP07000001

> <Synonyms>
LMSP07000001

> <Origin>
Human_Metabolite

> <PreferredName>
LMSP07000001

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O

> <MMDid>
27395

> <Molecular_Formula>
C24H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.335254

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    7.9239    6.2693    0.0000 C   0  0  2  0  0  0
    7.9192    7.9726    0.0000 C   0  0
    7.1818    7.5427    0.0000 C   0  0
    7.1893    6.6914    0.0000 C   0  0  2  0  0  0
    8.6644    7.5511    0.0000 C   0  0  1  0  0  0
    8.6615    6.6992    0.0000 C   0  0  1  0  0  0
   10.1362    6.6940    0.0000 C   0  0
   10.1392    7.5460    0.0000 C   0  0
    9.4033    7.9772    0.0000 C   0  0  2  0  0  0
    8.6644    8.3111    0.0000 C   0  0
    9.3941    8.8056    0.0000 C   0  0  1  0  0  0
   10.1278    9.2221    0.0000 C   0  0
   10.8465    8.8038    0.0000 C   0  0
   11.5681    9.2170    0.0000 C   0  0
   12.2869    8.7988    0.0000 C   0  0
   13.0083    9.2120    0.0000 C   0  0
   12.2869    7.9578    0.0000 C   0  0
    6.4564    6.2693    0.0000 C   0  0  2  0  0  0
    6.4564    5.4222    0.0000 C   0  0
    7.1893    5.0000    0.0000 C   0  0
    7.9239    5.4222    0.0000 C   0  0
    5.7282    6.6898    0.0000 C   0  0
    5.0000    6.2693    0.0000 C   0  0
    5.0000    5.4285    0.0000 C   0  0
    5.7282    5.0082    0.0000 C   0  0
    6.4564    6.9443    0.0000 C   0  0
    8.7451    9.2138    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010000

> <Synonyms>
LMST01010000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010000

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27396

> <Molecular_Formula>
C27H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.3756

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5328    6.8446    0.0000 C   0  0  2  0  0  0
    8.5282    8.4923    0.0000 C   0  0
    7.8150    8.0764    0.0000 C   0  0
    7.8222    7.2530    0.0000 C   0  0  2  0  0  0
    9.2492    8.0846    0.0000 C   0  0  1  0  0  0
    9.2463    7.2604    0.0000 C   0  0  1  0  0  0
   10.6728    7.2554    0.0000 C   0  0
   10.6757    8.0796    0.0000 C   0  0
    9.9639    8.4967    0.0000 C   0  0  2  0  0  0
    9.2231    8.9621    0.0000 C   0  0
    9.9550    9.2980    0.0000 C   0  0  1  0  0  0
   10.6648    9.7009    0.0000 C   0  0
   11.3599    9.2963    0.0000 C   0  0
   12.0580    9.6959    0.0000 C   0  0
   12.7532    9.2914    0.0000 C   0  0
   13.4512    9.6911    0.0000 C   0  0
   12.7532    8.4780    0.0000 C   0  0
    7.1132    6.8446    0.0000 C   0  0  2  0  0  0
    7.1132    6.0251    0.0000 C   0  0
    7.8222    5.6168    0.0000 C   0  0
    8.5328    6.0251    0.0000 C   0  0
    6.4088    7.2513    0.0000 C   0  0
    5.7044    6.8446    0.0000 C   0  0
    5.7044    6.0313    0.0000 C   0  0  1  0  0  0
    6.4088    5.6246    0.0000 C   0  0  2  0  0  0
    7.1132    7.6580    0.0000 C   0  0
    5.0000    5.6246    0.0000 O   0  0
    9.3271    9.6929    0.0000 C   0  0
    6.4088    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 25 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010014

> <Synonyms>
LMST01010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010014

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27397

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3586    6.9795    0.0000 C   0  0
    5.5666    6.5221    0.0000 C   0  0
    5.5666    5.6076    0.0000 C   0  0  2  0  0  0
    6.3586    5.1502    0.0000 C   0  0
    7.1506    5.6076    0.0000 C   0  0  1  0  0  0
    7.9426    5.1502    0.0000 C   0  0
    8.7348    5.6076    0.0000 C   0  0  2  0  0  0
    8.7348    6.5221    0.0000 C   0  0  2  0  0  0
    7.9426    6.9795    0.0000 C   0  0  1  0  0  0
    7.1506    6.5221    0.0000 C   0  0  1  0  0  0
    7.9426    7.8940    0.0000 C   0  0
    8.7348    8.3513    0.0000 C   0  0
    9.5267    7.8940    0.0000 C   0  0  1  0  0  0
    9.5267    6.9795    0.0000 C   0  0  1  0  0  0
   11.1109    6.9795    0.0000 C   0  0
   11.1109    7.8940    0.0000 C   0  0
   10.3188    8.3513    0.0000 C   0  0  2  0  0  0
    9.5267    8.6029    0.0000 C   0  0
    7.1506    7.1625    0.0000 C   0  0
   10.3188    9.0830    0.0000 C   0  0  2  0  0  0
    9.5740    9.2825    0.0000 C   0  0
   10.9525    9.4488    0.0000 C   0  0
   11.5861    9.0830    0.0000 C   0  0
   12.2197    9.4488    0.0000 C   0  0
   12.8532    9.0830    0.0000 C   0  0
   13.4869    9.4488    0.0000 C   0  0
   12.8532    8.4653    0.0000 C   0  0
    5.0000    5.2806    0.0000 O   0  0
    7.1506    5.0000    0.0000 C   0  0
    9.3285    5.1784    0.0000 O   0  0
   14.0078    9.1032    0.0000 O   0  0
   13.4067    8.1010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  5 29  1  1
  7 30  1  6
 26 31  1  0
 27 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010025

> <Synonyms>
LMST01010025

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010025

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27398

> <Molecular_Formula>
C28H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.37091

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3333    6.7952    0.0000 C   0  0
    5.5560    6.3463    0.0000 C   0  0
    5.5560    5.4488    0.0000 C   0  0  1  0  0  0
    6.3333    5.0000    0.0000 C   0  0
    7.1105    5.4488    0.0000 C   0  0
    7.8878    5.0000    0.0000 C   0  0
    8.6652    5.4488    0.0000 C   0  0
    8.6652    6.3463    0.0000 C   0  0  2  0  0  0
    7.8878    6.7952    0.0000 C   0  0  1  0  0  0
    7.1105    6.3463    0.0000 C   0  0  1  0  0  0
    7.8878    7.6926    0.0000 C   0  0
    8.6652    8.1415    0.0000 C   0  0
    9.4423    7.6926    0.0000 C   0  0  1  0  0  0
    9.4423    6.7952    0.0000 C   0  0  1  0  0  0
   10.9970    6.7952    0.0000 C   0  0
   10.9970    7.6926    0.0000 C   0  0
   10.2197    8.1415    0.0000 C   0  0  2  0  0  0
    9.4423    8.3883    0.0000 C   0  0
    7.1105    6.9748    0.0000 C   0  0
   10.2197    8.8595    0.0000 C   0  0  2  0  0  0
    9.4888    9.0553    0.0000 C   0  0
   10.8415    9.2184    0.0000 C   0  0
   11.4633    8.8595    0.0000 C   0  0
   12.0851    9.2184    0.0000 C   0  0
   12.7068    8.8595    0.0000 C   0  0
   13.3287    9.2184    0.0000 C   0  0
   12.7068    8.2533    0.0000 C   0  0
    5.0000    5.1279    0.0000 O   0  0
    9.2478    5.0276    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010049

> <Synonyms>
LMST01010049

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010049

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O

> <MMDid>
27399

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3398    6.8040    0.0000 C   0  0
    5.5587    6.3530    0.0000 C   0  0
    5.5587    5.4511    0.0000 C   0  0  1  0  0  0
    6.3398    5.0000    0.0000 C   0  0
    7.1209    5.4511    0.0000 C   0  0
    7.9020    5.0000    0.0000 C   0  0
    8.6832    5.4511    0.0000 C   0  0  2  0  0  0
    8.6832    6.3530    0.0000 C   0  0  2  0  0  0
    7.9020    6.8040    0.0000 C   0  0  1  0  0  0
    7.1209    6.3530    0.0000 C   0  0  1  0  0  0
    7.9020    7.7059    0.0000 C   0  0
    8.6832    8.1570    0.0000 C   0  0  1  0  0  0
    9.4642    7.7059    0.0000 C   0  0  1  0  0  0
    9.4642    6.8040    0.0000 C   0  0  1  0  0  0
   11.0265    6.8040    0.0000 C   0  0
   11.0265    7.7059    0.0000 C   0  0
   10.2454    8.1570    0.0000 C   0  0  2  0  0  0
    9.4642    8.4050    0.0000 C   0  0
    7.1209    6.9845    0.0000 C   0  0
   10.2454    8.8785    0.0000 C   0  0  2  0  0  0
    9.5109    9.0753    0.0000 C   0  0
   10.8703    9.2392    0.0000 C   0  0
   11.4952    8.8785    0.0000 C   0  0
   12.1201    9.2392    0.0000 C   0  0
   12.7448    8.8785    0.0000 C   0  0
   13.3698    9.2392    0.0000 C   0  0
   12.7448    8.2693    0.0000 C   0  0
    5.0000    5.1286    0.0000 O   0  0
    9.2688    5.0278    0.0000 O   0  0
    8.6832    8.8315    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010053

> <Synonyms>
LMST01010053

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010053

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
27400

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3394    6.8034    0.0000 C   0  0
    5.5585    6.3525    0.0000 C   0  0
    5.5585    5.4509    0.0000 C   0  0  1  0  0  0
    6.3394    5.0000    0.0000 C   0  0
    7.1202    5.4509    0.0000 C   0  0
    7.9010    5.0000    0.0000 C   0  0
    8.6820    5.4509    0.0000 C   0  0
    8.6820    6.3525    0.0000 C   0  0  2  0  0  0
    7.9010    6.8034    0.0000 C   0  0  1  0  0  0
    7.1202    6.3525    0.0000 C   0  0  1  0  0  0
    7.9010    7.7050    0.0000 C   0  0
    8.6820    8.1559    0.0000 C   0  0
    9.4627    7.7050    0.0000 C   0  0  1  0  0  0
    9.4627    6.8034    0.0000 C   0  0  1  0  0  0
   11.0245    6.8034    0.0000 C   0  0
   11.0245    7.7050    0.0000 C   0  0
   10.2436    8.1559    0.0000 C   0  0  2  0  0  0
    9.4627    8.4038    0.0000 C   0  0
    7.1202    6.9838    0.0000 C   0  0
   10.2436    8.8772    0.0000 C   0  0  2  0  0  0
    9.5094    9.0739    0.0000 C   0  0
   10.8683    9.2378    0.0000 C   0  0
   11.4930    8.8772    0.0000 C   0  0
   12.1176    9.2378    0.0000 C   0  0
   12.7422    8.8772    0.0000 C   0  0
   13.3669    9.2378    0.0000 C   0  0
   12.7422    8.2682    0.0000 C   0  0
    5.0000    5.1285    0.0000 O   0  0
   10.8683    9.8200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 22 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010054

> <Synonyms>
LMST01010054

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010054

> <Canonical_Smiles>
CC(C)CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27401

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7725    6.7842    0.0000 C   0  0
    5.0000    6.3381    0.0000 C   0  0
    5.0000    5.4461    0.0000 C   0  0
    5.7725    5.0000    0.0000 C   0  0
    6.5450    5.4461    0.0000 C   0  0
    7.3175    5.0000    0.0000 C   0  0
    8.0901    5.4461    0.0000 C   0  0
    8.0901    6.3381    0.0000 C   0  0  2  0  0  0
    7.3175    6.7842    0.0000 C   0  0  1  0  0  0
    6.5450    6.3381    0.0000 C   0  0  1  0  0  0
    7.3175    7.6761    0.0000 C   0  0
    8.0901    8.1222    0.0000 C   0  0
    8.8625    7.6761    0.0000 C   0  0  1  0  0  0
    8.8625    6.7842    0.0000 C   0  0  1  0  0  0
   10.4076    6.7842    0.0000 C   0  0
   10.4076    7.6761    0.0000 C   0  0
    9.6351    8.1222    0.0000 C   0  0  2  0  0  0
    8.8625    8.3676    0.0000 C   0  0
    6.5450    6.9627    0.0000 C   0  0
    9.6351    8.8358    0.0000 C   0  0  2  0  0  0
    8.9087    9.0304    0.0000 C   0  0
   10.2531    9.1926    0.0000 C   0  0
   10.8711    8.8358    0.0000 C   0  0
   11.4891    9.1926    0.0000 C   0  0
   12.1070    8.8358    0.0000 C   0  0
   12.7251    9.1926    0.0000 C   0  0
   12.1070    8.2334    0.0000 C   0  0
    8.6692    5.0275    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010058

> <Synonyms>
LMST01010058

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010058

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC=CC4=CC3=O

> <MMDid>
27402

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3285    6.7888    0.0000 C   0  0
    5.5540    6.3415    0.0000 C   0  0
    5.5540    5.4472    0.0000 C   0  0
    6.3285    5.0000    0.0000 C   0  0
    7.1030    5.4472    0.0000 C   0  0
    7.8775    5.0000    0.0000 C   0  0
    8.6521    5.4472    0.0000 C   0  0
    8.6521    6.3415    0.0000 C   0  0  2  0  0  0
    7.8775    6.7888    0.0000 C   0  0  1  0  0  0
    7.1030    6.3415    0.0000 C   0  0  1  0  0  0
    7.8775    7.6831    0.0000 C   0  0
    8.6521    8.1303    0.0000 C   0  0
    9.4265    7.6831    0.0000 C   0  0  1  0  0  0
    9.4265    6.7888    0.0000 C   0  0  1  0  0  0
   10.9756    6.7888    0.0000 C   0  0
   10.9756    7.6831    0.0000 C   0  0
   10.2011    8.1303    0.0000 C   0  0  2  0  0  0
    9.4265    8.3763    0.0000 C   0  0
    7.1030    6.9677    0.0000 C   0  0
   10.2011    8.8457    0.0000 C   0  0  2  0  0  0
    9.4728    9.0408    0.0000 C   0  0
   10.8207    9.2034    0.0000 C   0  0
   11.4403    8.8457    0.0000 C   0  0
   12.0599    9.2034    0.0000 C   0  0
   12.6794    8.8457    0.0000 C   0  0
   13.2991    9.2034    0.0000 C   0  0
   12.6794    8.2417    0.0000 C   0  0
    5.0000    5.1275    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010059

> <Synonyms>
LMST01010059

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010059

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27403

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3285    6.7888    0.0000 C   0  0
    5.5540    6.3415    0.0000 C   0  0
    5.5540    5.4472    0.0000 C   0  0  2  0  0  0
    6.3285    5.0000    0.0000 C   0  0
    7.1030    5.4472    0.0000 C   0  0
    7.8775    5.0000    0.0000 C   0  0
    8.6521    5.4472    0.0000 C   0  0
    8.6521    6.3415    0.0000 C   0  0  2  0  0  0
    7.8775    6.7888    0.0000 C   0  0  1  0  0  0
    7.1030    6.3415    0.0000 C   0  0  1  0  0  0
    7.8775    7.6831    0.0000 C   0  0
    8.6521    8.1303    0.0000 C   0  0
    9.4265    7.6831    0.0000 C   0  0  1  0  0  0
    9.4265    6.7888    0.0000 C   0  0  1  0  0  0
   10.9756    6.7888    0.0000 C   0  0
   10.9756    7.6831    0.0000 C   0  0
   10.2011    8.1303    0.0000 C   0  0  2  0  0  0
    9.4265    8.3763    0.0000 C   0  0
    7.1030    6.9677    0.0000 C   0  0
   10.2011    8.8457    0.0000 C   0  0  2  0  0  0
    9.4728    9.0408    0.0000 C   0  0
   10.8207    9.2034    0.0000 C   0  0
   11.4403    8.8457    0.0000 C   0  0
   12.0599    9.2034    0.0000 C   0  0
   12.6794    8.8457    0.0000 C   0  0
   13.2991    9.2034    0.0000 C   0  0
   12.6794    8.2417    0.0000 C   0  0
    5.0000    5.1275    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010081

> <Synonyms>
LMST01010081

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010081

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27404

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7757    6.9386    0.0000 C   0  0
    5.0000    6.4907    0.0000 C   0  0
    5.0000    5.5950    0.0000 C   0  0
    5.7757    5.1471    0.0000 C   0  0
    6.5514    5.5950    0.0000 C   0  0  1  0  0  0
    7.3271    5.1471    0.0000 C   0  0
    8.1029    5.5950    0.0000 C   0  0
    8.1029    6.4907    0.0000 C   0  0  2  0  0  0
    7.3271    6.9386    0.0000 C   0  0  1  0  0  0
    6.5514    6.4907    0.0000 C   0  0  1  0  0  0
    7.3271    7.8343    0.0000 C   0  0
    8.1029    8.2822    0.0000 C   0  0
    8.8784    7.8343    0.0000 C   0  0  1  0  0  0
    8.8784    6.9386    0.0000 C   0  0  1  0  0  0
   10.4299    6.9386    0.0000 C   0  0
   10.4299    7.8343    0.0000 C   0  0
    9.6542    8.2822    0.0000 C   0  0  2  0  0  0
    8.8784    8.5285    0.0000 C   0  0
    6.5514    7.1179    0.0000 C   0  0
    9.6542    8.9987    0.0000 C   0  0  2  0  0  0
    8.9248    9.1941    0.0000 C   0  0
   10.2748    9.3570    0.0000 C   0  0
   10.8953    8.9987    0.0000 C   0  0
   11.5159    9.3570    0.0000 C   0  0
   12.1363    8.9987    0.0000 C   0  0
   12.7570    9.3570    0.0000 C   0  0
   12.1363    8.3938    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010085

> <Synonyms>
LMST01010085

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010085

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27405

> <Molecular_Formula>
C27H48

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.3756

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3379    6.8014    0.0000 C   0  0
    5.5579    6.3510    0.0000 C   0  0
    5.5579    5.4504    0.0000 C   0  0  1  0  0  0
    6.3379    5.0000    0.0000 C   0  0
    7.1178    5.4504    0.0000 C   0  0
    7.8978    5.0000    0.0000 C   0  0
    8.6779    5.4504    0.0000 C   0  0
    8.6779    6.3510    0.0000 C   0  0  2  0  0  0
    7.8978    6.8014    0.0000 C   0  0  1  0  0  0
    7.1178    6.3510    0.0000 C   0  0  1  0  0  0
    7.8978    7.7020    0.0000 C   0  0
    8.6779    8.1524    0.0000 C   0  0
    9.4577    7.7020    0.0000 C   0  0  1  0  0  0
    9.4577    6.8014    0.0000 C   0  0  1  0  0  0
   11.0178    6.8014    0.0000 C   0  0
   11.0178    7.7020    0.0000 C   0  0
   10.2378    8.1524    0.0000 C   0  0  2  0  0  0
    9.4577    8.4001    0.0000 C   0  0
    7.1178    6.9816    0.0000 C   0  0
   10.2378    8.8728    0.0000 C   0  0  2  0  0  0
    9.5043    9.0693    0.0000 C   0  0
   10.8618    9.2331    0.0000 C   0  0
   11.4857    8.8728    0.0000 C   0  0
   12.1097    9.2331    0.0000 C   0  0
   12.7336    8.8728    0.0000 C   0  0  2  0  0  0
   13.3576    9.2331    0.0000 C   0  0
   12.7336    8.2646    0.0000 C   0  0
    5.0000    5.1284    0.0000 O   0  0
   13.8706    8.8928    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010088

> <Synonyms>
LMST01010088

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010088

> <Canonical_Smiles>
C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27406

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3285    6.7888    0.0000 C   0  0
    5.5540    6.3415    0.0000 C   0  0
    5.5540    5.4472    0.0000 C   0  0  1  0  0  0
    6.3285    5.0000    0.0000 C   0  0
    7.1030    5.4472    0.0000 C   0  0
    7.8775    5.0000    0.0000 C   0  0
    8.6521    5.4472    0.0000 C   0  0
    8.6521    6.3415    0.0000 C   0  0  2  0  0  0
    7.8775    6.7888    0.0000 C   0  0  1  0  0  0
    7.1030    6.3415    0.0000 C   0  0  1  0  0  0
    7.8775    7.6831    0.0000 C   0  0
    8.6521    8.1303    0.0000 C   0  0
    9.4265    7.6831    0.0000 C   0  0  1  0  0  0
    9.4265    6.7888    0.0000 C   0  0  1  0  0  0
   10.9756    6.7888    0.0000 C   0  0
   10.9756    7.6831    0.0000 C   0  0
   10.2011    8.1303    0.0000 C   0  0  2  0  0  0
    9.4265    8.3763    0.0000 C   0  0
    7.1030    6.9677    0.0000 C   0  0
   10.2011    8.8457    0.0000 C   0  0  2  0  0  0
    9.4728    9.0408    0.0000 C   0  0
   10.8207    9.2034    0.0000 C   0  0
   11.4403    8.8457    0.0000 C   0  0
   12.0599    9.2034    0.0000 C   0  0
   12.6794    8.8457    0.0000 C   0  0
   13.2991    9.2034    0.0000 C   0  0
   12.6794    8.2417    0.0000 C   0  0
    5.0000    5.1275    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010095

> <Synonyms>
LMST01010095

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010095

> <Canonical_Smiles>
CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27407

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3301    6.9380    0.0000 C   0  0
    5.5547    6.4902    0.0000 C   0  0
    5.5547    5.5948    0.0000 C   0  0  1  0  0  0
    6.3301    5.1471    0.0000 C   0  0
    7.1056    5.5948    0.0000 C   0  0  2  0  0  0
    7.8810    5.1471    0.0000 C   0  0
    8.6566    5.5948    0.0000 C   0  0
    8.6566    6.4902    0.0000 C   0  0
    7.8810    6.9380    0.0000 C   0  0  1  0  0  0
    7.1056    6.4902    0.0000 C   0  0  1  0  0  0
    7.8810    7.8334    0.0000 C   0  0
    8.6566    8.2812    0.0000 C   0  0
    9.4319    7.8334    0.0000 C   0  0  1  0  0  0
    9.4319    6.9380    0.0000 C   0  0
   10.9829    6.9380    0.0000 C   0  0
   10.9829    7.8334    0.0000 C   0  0
   10.2075    8.2812    0.0000 C   0  0  2  0  0  0
    9.4319    8.5274    0.0000 C   0  0
    7.1056    7.1172    0.0000 C   0  0
   10.2075    8.9975    0.0000 C   0  0  2  0  0  0
    9.4782    9.1928    0.0000 C   0  0
   10.8278    9.3556    0.0000 C   0  0
   11.4482    8.9975    0.0000 C   0  0
   12.0685    9.3556    0.0000 C   0  0
   12.6888    8.9975    0.0000 C   0  0
   13.3092    9.3556    0.0000 C   0  0
   12.6888    8.3927    0.0000 C   0  0
    5.0000    5.2747    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010097

> <Synonyms>
LMST01010097

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010097

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27408

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3386    6.9504    0.0000 C   0  0
    5.5582    6.4997    0.0000 C   0  0
    5.5582    5.5987    0.0000 C   0  0  1  0  0  0
    6.3386    5.1480    0.0000 C   0  0
    7.1190    5.5987    0.0000 C   0  0  2  0  0  0
    7.8994    5.1480    0.0000 C   0  0
    8.6800    5.5987    0.0000 C   0  0
    8.6800    6.4997    0.0000 C   0  0  2  0  0  0
    7.8994    6.9504    0.0000 C   0  0  1  0  0  0
    7.1190    6.4997    0.0000 C   0  0  1  0  0  0
    7.8994    7.8515    0.0000 C   0  0
    8.6800    8.3022    0.0000 C   0  0
    9.4602    7.8515    0.0000 C   0  0  1  0  0  0
    9.4602    6.9504    0.0000 C   0  0  1  0  0  0
   11.0212    6.9504    0.0000 C   0  0
   11.0212    7.8515    0.0000 C   0  0
   10.2408    8.3022    0.0000 C   0  0  2  0  0  0
    9.4602    8.5500    0.0000 C   0  0
    7.1190    7.1307    0.0000 C   0  0
   10.2408    9.0230    0.0000 C   0  0  2  0  0  0
    9.5069    9.2196    0.0000 C   0  0
   10.8651    9.3835    0.0000 C   0  0
   11.4894    9.0230    0.0000 C   0  0
   12.1137    9.3835    0.0000 C   0  0
   12.7379    9.0230    0.0000 C   0  0
   13.3624    9.3835    0.0000 C   0  0
   12.7379    8.4144    0.0000 C   0  0
    5.0000    5.2764    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010099

> <Synonyms>
LMST01010099

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010099

> <Canonical_Smiles>
CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27409

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5571    6.2363    0.0000 C   0  0  2  0  0  0
    8.5525    7.8952    0.0000 C   0  0
    7.8343    7.4765    0.0000 C   0  0
    7.8416    6.6474    0.0000 C   0  0  2  0  0  0
    9.2784    7.4847    0.0000 C   0  0  1  0  0  0
    9.2754    6.6549    0.0000 C   0  0  1  0  0  0
   10.7118    6.6498    0.0000 C   0  0
   10.7147    7.4797    0.0000 C   0  0
    9.9979    7.8997    0.0000 C   0  0  2  0  0  0
    9.2521    8.3683    0.0000 C   0  0
    9.9891    8.7064    0.0000 C   0  0  1  0  0  0
   10.7037    9.1122    0.0000 C   0  0
   11.4036    8.7047    0.0000 C   0  0
   12.1065    9.1071    0.0000 C   0  0
   12.8064    8.6999    0.0000 C   0  0  2  0  0  0
   13.5092    9.1023    0.0000 C   0  0
   12.8064    7.8808    0.0000 C   0  0
    7.1277    6.2363    0.0000 C   0  0  2  0  0  0
    7.1277    5.4111    0.0000 C   0  0
    7.8416    5.0000    0.0000 C   0  0
    8.5571    5.4111    0.0000 C   0  0
    6.4185    6.6458    0.0000 C   0  0
    5.7092    6.2363    0.0000 C   0  0
    5.7092    5.4173    0.0000 C   0  0  1  0  0  0
    6.4185    5.0079    0.0000 C   0  0
    7.1277    7.0552    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3568    9.1041    0.0000 C   0  0
   13.3826    7.5482    0.0000 O   0  0
   10.6980    9.6909    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 17 29  1  0
 12 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010100

> <Synonyms>
LMST01010100

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010100

> <Canonical_Smiles>
C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27410

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5546    6.2354    0.0000 C   0  0  2  0  0  0
    8.5500    7.8932    0.0000 C   0  0
    7.8323    7.4748    0.0000 C   0  0
    7.8396    6.6463    0.0000 C   0  0  2  0  0  0
    9.2754    7.4830    0.0000 C   0  0  1  0  0  0
    9.2725    6.6538    0.0000 C   0  0  1  0  0  0
   10.7079    6.6487    0.0000 C   0  0
   10.7108    7.4780    0.0000 C   0  0
    9.9945    7.8977    0.0000 C   0  0  2  0  0  0
    9.2492    8.3660    0.0000 C   0  0
    9.9856    8.7039    0.0000 C   0  0  1  0  0  0
   10.6998    9.1093    0.0000 C   0  0  2  0  0  0
   11.3992    8.7022    0.0000 C   0  0
   12.1016    9.1043    0.0000 C   0  0
   12.8011    8.6974    0.0000 C   0  0  2  0  0  0
   13.5033    9.0995    0.0000 C   0  0
   12.8011    7.8789    0.0000 C   0  0
    7.1263    6.2354    0.0000 C   0  0  2  0  0  0
    7.1263    5.4109    0.0000 C   0  0
    7.8396    5.0000    0.0000 C   0  0
    8.5546    5.4109    0.0000 C   0  0
    6.4175    6.6446    0.0000 C   0  0
    5.7087    6.2354    0.0000 C   0  0
    5.7087    5.4170    0.0000 C   0  0  1  0  0  0
    6.4175    5.0079    0.0000 C   0  0
    7.1263    7.0538    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3538    9.1013    0.0000 C   0  0
   13.3769    7.5464    0.0000 O   0  0
   10.6998    9.7091    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 17 29  1  0
 12 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010101

> <Synonyms>
LMST01010101

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010101

> <Canonical_Smiles>
C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27411

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    8.5165    6.5144    0.0000 C   0  0
    8.5120    8.1543    0.0000 C   0  0
    7.8021    7.7403    0.0000 C   0  0
    7.8093    6.9208    0.0000 C   0  0
    9.2296    7.7486    0.0000 C   0  0  1  0  0  0
    9.2267    6.9282    0.0000 C   0  0
   10.6467    6.9232    0.0000 C   0  0
   10.6496    7.7436    0.0000 C   0  0
    9.9410    8.1588    0.0000 C   0  0  2  0  0  0
    9.2037    8.6220    0.0000 C   0  0
    9.9322    8.9563    0.0000 C   0  0  1  0  0  0
   10.6387    9.3574    0.0000 C   0  0
   11.3307    8.9547    0.0000 C   0  0
   12.0255    9.3525    0.0000 C   0  0
   12.7175    8.9499    0.0000 C   0  0
   13.4122    9.3478    0.0000 C   0  0
   12.7175    8.1401    0.0000 C   0  0
    7.1036    6.5144    0.0000 C   0  0  2  0  0  0
    7.1036    5.6985    0.0000 C   0  0  1  0  0  0
    7.8093    5.2921    0.0000 C   0  0
    8.5165    5.6985    0.0000 C   0  0
    6.4023    6.9192    0.0000 C   0  0
    5.7012    6.5144    0.0000 C   0  0
    5.7012    5.7047    0.0000 C   0  0  1  0  0  0
    6.4023    5.2999    0.0000 C   0  0
    7.1036    7.3240    0.0000 C   0  0
    5.0000    5.2999    0.0000 O   0  0
    9.3072    9.3495    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21  1  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010118

> <Synonyms>
LMST01010118

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010118

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27412

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    8.5002    6.2165    0.0000 C   0  0
    8.4958    7.8490    0.0000 C   0  0
    7.7891    7.4369    0.0000 C   0  0
    7.7963    6.6212    0.0000 C   0  0
    9.2100    7.4450    0.0000 C   0  0  1  0  0  0
    9.2072    6.6285    0.0000 C   0  0
   10.6205    6.6236    0.0000 C   0  0
   10.6235    7.4402    0.0000 C   0  0
    9.9181    7.8534    0.0000 C   0  0  2  0  0  0
    9.1842    8.3145    0.0000 C   0  0
    9.9094    8.6473    0.0000 C   0  0  1  0  0  0
   10.6126    9.0465    0.0000 C   0  0
   11.3014    8.6456    0.0000 C   0  0
   11.9930    9.0416    0.0000 C   0  0
   12.6818    8.6408    0.0000 C   0  0
   13.3733    9.0369    0.0000 C   0  0
   12.6818    7.8348    0.0000 C   0  0
    7.0938    6.2165    0.0000 C   0  0  2  0  0  0
    7.0938    5.4046    0.0000 C   0  0
    7.7963    5.0000    0.0000 C   0  0
    8.5002    5.4046    0.0000 C   0  0
    6.3958    6.6195    0.0000 C   0  0
    5.6979    6.2165    0.0000 C   0  0
    5.6979    5.4106    0.0000 C   0  0  1  0  0  0
    6.3958    5.0077    0.0000 C   0  0
    7.0938    7.0224    0.0000 C   0  0
    5.0000    5.0077    0.0000 O   0  0
    9.2873    9.0387    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010119

> <Synonyms>
LMST01010119

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010119

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27413

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7119    6.6507    0.0000 C   0  0
    5.7119    5.8254    0.0000 C   0  0  1  0  0  0
    6.4267    5.4127    0.0000 C   0  0
    7.1415    5.8254    0.0000 C   0  0  1  0  0  0
    7.1415    6.6507    0.0000 C   0  0  2  0  0  0
    6.4267    7.0634    0.0000 C   0  0
    7.8562    5.4127    0.0000 C   0  0  2  0  0  0
    8.5710    5.8254    0.0000 C   0  0
    8.5710    6.6507    0.0000 C   0  0
    7.8562    7.0634    0.0000 C   0  0
    9.2858    7.0634    0.0000 C   0  0  1  0  0  0
    9.2858    7.8888    0.0000 C   0  0  2  0  0  0
    8.5710    8.3014    0.0000 C   0  0
    7.8562    7.8888    0.0000 O   0  0
   10.0708    6.8083    0.0000 C   0  0
   10.5559    7.4761    0.0000 C   0  0
   10.0708    8.1438    0.0000 C   0  0
    9.2858    8.7141    0.0000 C   0  0
   10.0708    8.9692    0.0000 C   0  0  1  0  0  0
   10.7856    9.3818    0.0000 C   0  0
   11.5003    8.9692    0.0000 C   0  0
   12.2151    9.3818    0.0000 C   0  0
   12.9299    8.9692    0.0000 C   0  0
   13.6447    9.3818    0.0000 C   0  0
   12.9299    8.1471    0.0000 C   0  0
    9.3589    9.3802    0.0000 C   0  0
    8.5710    9.1235    0.0000 C   0  0
    7.1415    7.4761    0.0000 C   0  0
    7.1415    5.0000    0.0000 O   0  0
    5.0000    5.4143    0.0000 O   0  0
    7.8562    9.5361    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 11  9  1  1
 11 12  1  0
 12 13  1  0
 14 10  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  6
 13 27  1  0
  5 28  1  1
  4 29  1  6
  7 29  1  6
  2 30  1  1
 27 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010120

> <Synonyms>
LMST01010120

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010120

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C1CC[C@@H](C2=C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CC=O

> <MMDid>
27414

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7120    6.2382    0.0000 C   0  0
    5.7120    5.4127    0.0000 C   0  0  1  0  0  0
    6.4269    5.0000    0.0000 C   0  0
    7.1417    5.4127    0.0000 C   0  0
    7.1417    6.2382    0.0000 C   0  0  2  0  0  0
    6.4269    6.6509    0.0000 C   0  0  1  0  0  0
    7.8566    5.0000    0.0000 C   0  0
    8.5715    5.4127    0.0000 C   0  0
    8.5715    6.2382    0.0000 C   0  0
    7.8566    6.6509    0.0000 C   0  0  2  0  0  0
    9.2863    6.6509    0.0000 C   0  0  1  0  0  0
    9.2863    7.4764    0.0000 C   0  0  2  0  0  0
    8.5715    7.8891    0.0000 C   0  0
    7.8566    7.4764    0.0000 C   0  0
   10.0714    6.3958    0.0000 C   0  0
   10.5566    7.0637    0.0000 C   0  0
   10.0714    7.7315    0.0000 C   0  0  2  0  0  0
    6.4269    7.4731    0.0000 O   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.1417    7.0603    0.0000 C   0  0
    9.2863    8.3018    0.0000 C   0  0
   10.0714    8.5569    0.0000 C   0  0  1  0  0  0
   10.7863    8.9697    0.0000 C   0  0
   11.5011    8.5569    0.0000 C   0  0
   12.2160    8.9697    0.0000 C   0  0
   12.9309    8.5569    0.0000 C   0  0
   13.6458    8.9697    0.0000 C   0  0
   12.9309    7.7348    0.0000 C   0  0
    9.3594    8.9680    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 17 16  1  1
 17 12  1  0
  6 18  1  6
  2 19  1  1
  5 20  1  1
 12 21  1  1
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010122

> <Synonyms>
LMST01010122

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010122

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27415

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.7119    6.2380    0.0000 C   0  0
    5.7119    5.4127    0.0000 C   0  0  1  0  0  0
    6.4267    5.0000    0.0000 C   0  0
    7.1415    5.4127    0.0000 C   0  0
    7.1415    6.2380    0.0000 C   0  0  2  0  0  0
    6.4267    6.6507    0.0000 C   0  0  1  0  0  0
    7.8562    5.0000    0.0000 C   0  0
    8.5710    5.4127    0.0000 C   0  0
    8.5710    6.2380    0.0000 C   0  0
    7.8562    6.6507    0.0000 C   0  0  2  0  0  0
    9.2858    6.6507    0.0000 C   0  0  1  0  0  0
    9.2858    7.4761    0.0000 C   0  0  2  0  0  0
    8.5710    7.8888    0.0000 C   0  0
    7.8562    7.4761    0.0000 C   0  0
   10.0708    6.3957    0.0000 C   0  0
   10.5559    7.0634    0.0000 C   0  0
   10.0708    7.7311    0.0000 C   0  0  2  0  0  0
   10.0708    8.5565    0.0000 C   0  0  1  0  0  0
   10.7856    8.9692    0.0000 C   0  0
   11.5003    8.5565    0.0000 C   0  0
   12.2151    8.9692    0.0000 C   0  0
   12.9299    8.5565    0.0000 C   0  0
   13.6447    8.9692    0.0000 C   0  0
   12.9299    7.7345    0.0000 C   0  0
    9.3589    8.9675    0.0000 C   0  0
    7.1415    7.0634    0.0000 C   0  0
    9.2858    8.3014    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    6.4267    7.4728    0.0000 O   0  0
   13.6447    8.1438    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 17 16  1  1
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  6
  5 26  1  1
 12 27  1  1
  1  2  1  0
  2 28  1  1
  6 29  1  6
 22 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010123

> <Synonyms>
LMST01010123

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010123

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27416

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    8.5710    6.8062    0.0000 C   0  0
    8.5664    8.4717    0.0000 C   0  0
    7.8455    8.0513    0.0000 C   0  0
    7.8528    7.2190    0.0000 C   0  0
    9.2952    8.0596    0.0000 C   0  0  1  0  0  0
    9.2923    7.2265    0.0000 C   0  0  1  0  0  0
   10.7343    7.2215    0.0000 C   0  0
   10.7373    8.0546    0.0000 C   0  0
   10.0176    8.4762    0.0000 C   0  0  2  0  0  0
    9.2689    8.9466    0.0000 C   0  0
   10.0087    9.2861    0.0000 C   0  0  1  0  0  0
   10.7262    9.6934    0.0000 C   0  0
   11.4289    9.2845    0.0000 C   0  0
   12.1345    9.6884    0.0000 C   0  0
   12.8372    9.2796    0.0000 C   0  0
   13.5427    9.6836    0.0000 C   0  0
    9.2914    6.4169    0.0000 C   0  0
   12.8372    8.4573    0.0000 C   0  0
    7.1362    6.8062    0.0000 C   0  0  2  0  0  0
    7.1362    5.9778    0.0000 C   0  0  1  0  0  0
    7.8528    5.5651    0.0000 C   0  0
    8.5710    5.9778    0.0000 C   0  0
    6.4240    7.2174    0.0000 C   0  0
    5.7120    6.8062    0.0000 C   0  0
    5.7120    5.9841    0.0000 C   0  0  1  0  0  0
    6.4240    5.5730    0.0000 C   0  0
    7.1362    7.6284    0.0000 C   0  0
    5.0000    5.5730    0.0000 O   0  0
    9.3740    9.6854    0.0000 C   0  0
    6.0932    5.0000    0.0000 C   0  0
    6.7326    5.0387    0.0000 C   0  0
    9.8405    5.8678    0.0000 O   0  0
  1  4  2  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  6
 15 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 19 27  1  1
 25 28  1  1
 11 29  1  6
 26 30  1  0
 26 31  1  0
 17 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010124

> <Synonyms>
LMST01010124

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010124

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
27417

> <Molecular_Formula>
C30H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.38108

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.4627    7.0008    0.0000 C   0  0
    8.4582    8.6157    0.0000 C   0  0
    7.7591    8.2081    0.0000 C   0  0
    7.7662    7.4010    0.0000 C   0  0
    9.1648    8.2161    0.0000 C   0  0  1  0  0  0
    9.1620    7.4084    0.0000 C   0  0
   10.5603    7.4034    0.0000 C   0  0
   10.5631    8.2113    0.0000 C   0  0
    9.8654    8.6201    0.0000 C   0  0  2  0  0  0
    9.1393    9.0763    0.0000 C   0  0
    9.8567    9.4054    0.0000 C   0  0  1  0  0  0
   10.5524    9.8004    0.0000 C   0  0
   11.2337    9.4038    0.0000 C   0  0
   11.9179    9.7955    0.0000 C   0  0
   12.5993    9.3991    0.0000 C   0  0
   13.2835    9.7908    0.0000 C   0  0
   12.5993    8.6018    0.0000 C   0  0
    7.0713    7.0008    0.0000 C   0  0  2  0  0  0
    7.0713    6.1976    0.0000 C   0  0  2  0  0  0
    8.4627    6.1976    0.0000 C   0  0  2  0  0  0
    6.3809    7.3995    0.0000 C   0  0
    5.6904    7.0008    0.0000 C   0  0
    5.6904    6.2036    0.0000 C   0  0  1  0  0  0
    6.3809    5.8050    0.0000 C   0  0
    7.0713    7.7980    0.0000 C   0  0
    5.0000    5.8050    0.0000 O   0  0
    9.2412    9.7926    0.0000 C   0  0
    8.8084    5.5987    0.0000 C   0  0
    8.8084    5.0000    0.0000 O   0  0
    7.2954    5.3614    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 20  1  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 18 25  1  1
 23 26  1  1
 11 27  1  6
 19 20  1  0
 20 28  1  1
 28 29  2  0
 19 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010125

> <Synonyms>
LMST01010125

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010125

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@]4(O)[C@@H]3C=O

> <MMDid>
27418

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5406    6.8632    0.0000 C   0  0
    8.5360    8.5145    0.0000 C   0  0
    7.8212    8.0977    0.0000 C   0  0
    7.8285    7.2725    0.0000 C   0  0
    9.2585    8.1059    0.0000 C   0  0  1  0  0  0
    9.2557    7.2799    0.0000 C   0  0
   10.6854    7.2749    0.0000 C   0  0
   10.6884    8.1009    0.0000 C   0  0
    9.9748    8.5189    0.0000 C   0  0  2  0  0  0
    9.2325    8.9854    0.0000 C   0  0
    9.9660    9.3220    0.0000 C   0  0  1  0  0  0
   10.6773    9.7258    0.0000 C   0  0
   11.3741    9.3203    0.0000 C   0  0
   12.0737    9.7208    0.0000 C   0  0
   12.7704    9.3154    0.0000 C   0  0
   13.4699    9.7160    0.0000 C   0  0
   12.7704    8.5002    0.0000 C   0  0
    7.1180    6.8632    0.0000 C   0  0  2  0  0  0
    7.1180    6.0419    0.0000 C   0  0  1  0  0  0
    7.8285    5.6326    0.0000 C   0  0
    8.5406    6.0419    0.0000 C   0  0
    6.4119    7.2709    0.0000 C   0  0
    5.7059    6.8632    0.0000 C   0  0
    5.7059    6.0480    0.0000 C   0  0  1  0  0  0
    6.4119    5.6405    0.0000 C   0  0
    7.1180    7.6784    0.0000 C   0  0
    5.0000    5.6405    0.0000 O   0  0
    9.3367    9.7178    0.0000 C   0  0
    7.1180    5.3385    0.0000 O   0  0
    7.8285    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 19 29  1  6
 20 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010126

> <Synonyms>
LMST01010126

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010126

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27419

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    8.6041    6.8322    0.0000 C   0  0  2  0  0  0
    8.5995    8.5131    0.0000 C   0  0
    7.8718    8.0888    0.0000 C   0  0
    7.8792    7.2488    0.0000 C   0  0  2  0  0  0
    9.3349    8.0971    0.0000 C   0  0  1  0  0  0
    9.3320    7.2563    0.0000 C   0  0
   10.7873    7.2512    0.0000 C   0  0
   10.7903    8.0921    0.0000 C   0  0
   10.0641    8.5176    0.0000 C   0  0  2  0  0  0
    9.3084    8.9924    0.0000 C   0  0
   10.0550    9.3351    0.0000 C   0  0  1  0  0  0
   10.7791    9.7460    0.0000 C   0  0
   11.4883    9.3333    0.0000 C   0  0
   12.2005    9.7410    0.0000 C   0  0
   12.9097    9.3284    0.0000 C   0  0
   13.6217    9.7361    0.0000 C   0  0
   12.9097    8.4985    0.0000 C   0  0
    7.1559    6.8322    0.0000 C   0  0  2  0  0  0
    7.1559    5.9961    0.0000 C   0  0
    6.4373    7.2471    0.0000 C   0  0
    5.7186    6.8322    0.0000 C   0  0
    5.7186    6.0024    0.0000 C   0  0  1  0  0  0
    6.4373    5.5876    0.0000 C   0  0
    7.1559    7.6619    0.0000 C   0  0
    5.0000    5.5876    0.0000 O   0  0
    9.4144    9.7379    0.0000 C   0  0
    7.7660    5.6439    0.0000 O   0  0
    8.6041    5.9677    0.0000 C   0  0
    9.1615    5.6459    0.0000 C   0  0
    9.1615    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 18 24  1  1
 22 25  1  1
 11 26  1  6
 19 27  2  0
  1 28  1  6
 28 29  1  0
 29 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010127

> <Synonyms>
LMST01010127

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010127

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2[C@H](CC=O)[C@H](CC[C@]12C)[C@@]3(C)CC[C@H](O)CC3=O

> <MMDid>
27420

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5464    6.2326    0.0000 C   0  0
    8.5418    7.8865    0.0000 C   0  0
    7.8258    7.4691    0.0000 C   0  0
    7.8331    6.6425    0.0000 C   0  0
    9.2655    7.4773    0.0000 C   0  0  1  0  0  0
    9.2627    6.6500    0.0000 C   0  0
   10.6947    6.6450    0.0000 C   0  0
   10.6977    7.4723    0.0000 C   0  0
    9.9830    7.8910    0.0000 C   0  0  2  0  0  0
    9.2394    8.3582    0.0000 C   0  0
    9.9741    8.6954    0.0000 C   0  0  1  0  0  0
   10.6866    9.0998    0.0000 C   0  0
   11.3845    8.6937    0.0000 C   0  0
   12.0852    9.0948    0.0000 C   0  0  1  0  0  0
   12.7831    8.6888    0.0000 C   0  0
   13.4837    9.0901    0.0000 C   0  0
   12.7831    7.8722    0.0000 C   0  0
    7.1214    6.2326    0.0000 C   0  0  2  0  0  0
    7.1214    5.4099    0.0000 C   0  0
    7.8331    5.0000    0.0000 C   0  0
    8.5464    5.4099    0.0000 C   0  0
    6.4142    6.6409    0.0000 C   0  0
    5.7071    6.2326    0.0000 C   0  0
    5.7071    5.4161    0.0000 C   0  0  1  0  0  0
    6.4142    5.0078    0.0000 C   0  0
    7.1214    7.0491    0.0000 C   0  0
    5.0000    5.0078    0.0000 O   0  0
    9.3438    9.0919    0.0000 C   0  0
   12.0852    9.7135    0.0000 O   0  0
   13.3653    8.3527    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 14 29  1  6
 15 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010128

> <Synonyms>
LMST01010128

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010128

> <Canonical_Smiles>
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27421

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5528    6.2348    0.0000 C   0  0
    8.5483    7.8918    0.0000 C   0  0
    7.8310    7.4736    0.0000 C   0  0
    7.8383    6.6455    0.0000 C   0  0
    9.2733    7.4818    0.0000 C   0  0  1  0  0  0
    9.2704    6.6530    0.0000 C   0  0
   10.7051    6.6480    0.0000 C   0  0
   10.7080    7.4769    0.0000 C   0  0
    9.9921    7.8963    0.0000 C   0  0  2  0  0  0
    9.2471    8.3643    0.0000 C   0  0
    9.9832    8.7021    0.0000 C   0  0  1  0  0  0
   10.6970    9.1073    0.0000 C   0  0
   11.3961    8.7004    0.0000 C   0  0
   12.0981    9.1023    0.0000 C   0  0  1  0  0  0
   12.7973    8.6956    0.0000 C   0  0
   13.4992    9.0975    0.0000 C   0  0
   12.7973    7.8775    0.0000 C   0  0
    7.1253    6.2348    0.0000 C   0  0  2  0  0  0
    7.1253    5.4107    0.0000 C   0  0
    7.8383    5.0000    0.0000 C   0  0
    8.5528    5.4107    0.0000 C   0  0
    6.4168    6.6439    0.0000 C   0  0
    5.7084    6.2348    0.0000 C   0  0
    5.7084    5.4168    0.0000 C   0  0  1  0  0  0
    6.4168    5.0079    0.0000 C   0  0
    7.1253    7.0528    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3517    9.0993    0.0000 C   0  0
   12.0981    9.7221    0.0000 O   0  0
   13.4992    9.7185    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 14 29  1  6
 16 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010129

> <Synonyms>
LMST01010129

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010129

> <Canonical_Smiles>
CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27422

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5406    6.2915    0.0000 C   0  0
    8.5360    7.9428    0.0000 C   0  0
    7.8212    7.5260    0.0000 C   0  0
    7.8285    6.7008    0.0000 C   0  0
    9.2586    7.5342    0.0000 C   0  0  1  0  0  0
    9.2557    6.7082    0.0000 C   0  0
   10.6854    6.7032    0.0000 C   0  0
   10.6883    7.5293    0.0000 C   0  0
    9.9749    7.9472    0.0000 C   0  0  2  0  0  0
    9.2325    8.4137    0.0000 C   0  0
    9.9660    8.7503    0.0000 C   0  0  1  0  0  0
   10.6774    9.1541    0.0000 C   0  0
   11.3741    8.7486    0.0000 C   0  0
   12.0736    9.1491    0.0000 C   0  0
   12.7704    8.7437    0.0000 C   0  0
   13.4699    9.1443    0.0000 C   0  0
   12.7704    7.9285    0.0000 C   0  0
    7.1180    6.2915    0.0000 C   0  0  2  0  0  0
    7.1180    5.4702    0.0000 C   0  0
    7.8285    5.0609    0.0000 C   0  0
    8.5406    5.4702    0.0000 C   0  0  1  0  0  0
    6.4119    6.6992    0.0000 C   0  0
    5.7060    6.2915    0.0000 C   0  0
    5.7060    5.4763    0.0000 C   0  0  1  0  0  0
    6.4119    5.0688    0.0000 C   0  0
    7.1180    7.1067    0.0000 C   0  0
    5.0000    5.0688    0.0000 O   0  0
    9.3367    9.1461    0.0000 C   0  0
   13.3516    8.4082    0.0000 O   0  0
    9.0108    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 15 29  1  0
 21 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010130

> <Synonyms>
LMST01010130

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010130

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27423

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5526    6.2348    0.0000 C   0  0
    8.5481    7.8916    0.0000 C   0  0
    7.8308    7.4734    0.0000 C   0  0
    7.8381    6.6454    0.0000 C   0  0
    9.2731    7.4817    0.0000 C   0  0  1  0  0  0
    9.2702    6.6529    0.0000 C   0  0
   10.7048    6.6479    0.0000 C   0  0
   10.7077    7.4768    0.0000 C   0  0
    9.9918    7.8962    0.0000 C   0  0  2  0  0  0
    9.2469    8.3642    0.0000 C   0  0
    9.9829    8.7019    0.0000 C   0  0  1  0  0  0
   10.6967    9.1071    0.0000 C   0  0
   11.3958    8.7003    0.0000 C   0  0
   12.0977    9.1021    0.0000 C   0  0
   12.7969    8.6954    0.0000 C   0  0
   13.4987    9.0973    0.0000 C   0  0
   12.7969    7.8773    0.0000 C   0  0
    7.1252    6.2348    0.0000 C   0  0  2  0  0  0
    7.1252    5.4106    0.0000 C   0  0
    7.8381    5.0000    0.0000 C   0  0
    8.5526    5.4106    0.0000 C   0  0
    6.4167    6.6438    0.0000 C   0  0
    5.7084    6.2348    0.0000 C   0  0
    5.7084    5.4168    0.0000 C   0  0  1  0  0  0
    6.4167    5.0079    0.0000 C   0  0
    7.1252    7.0527    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3515    9.0991    0.0000 C   0  0
   13.3800    8.3587    0.0000 O   0  0
   13.4987    9.6662    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 15 29  1  0
 16 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010131

> <Synonyms>
LMST01010131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010131

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27424

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5553    6.8369    0.0000 C   0  0
    8.5508    8.4950    0.0000 C   0  0
    7.8330    8.0764    0.0000 C   0  0
    7.8403    7.2478    0.0000 C   0  0
    9.2763    8.0847    0.0000 C   0  0  1  0  0  0
    9.2734    7.2553    0.0000 C   0  0
   10.7091    7.2503    0.0000 C   0  0
   10.7120    8.0798    0.0000 C   0  0
    9.9956    8.4995    0.0000 C   0  0  2  0  0  0
    9.2501    8.9678    0.0000 C   0  0
    9.9867    9.3059    0.0000 C   0  0  1  0  0  0
   10.7010    9.7113    0.0000 C   0  0
   11.4006    9.3042    0.0000 C   0  0
   12.1031    9.7063    0.0000 C   0  0  1  0  0  0
   12.8028    9.2993    0.0000 C   0  0
   13.5052    9.7015    0.0000 C   0  0
   12.8028    8.4806    0.0000 C   0  0
    7.1268    6.8369    0.0000 C   0  0  2  0  0  0
    7.1268    6.0121    0.0000 C   0  0
    7.8403    5.6011    0.0000 C   0  0
    8.5553    6.0121    0.0000 C   0  0
    6.4178    7.2462    0.0000 C   0  0
    5.7089    6.8369    0.0000 C   0  0
    5.7089    6.0183    0.0000 C   0  0  1  0  0  0
    6.4178    5.6090    0.0000 C   0  0
    7.1268    7.6554    0.0000 C   0  0
    5.0000    5.6090    0.0000 O   0  0
    9.3548    9.7034    0.0000 C   0  0
   12.1031   10.3266    0.0000 O   0  0
    7.8403    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 14 29  1  6
 20 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010132

> <Synonyms>
LMST01010132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010132

> <Canonical_Smiles>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CCC2C3CC(=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)O

> <MMDid>
27425

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5272    6.2259    0.0000 C   0  0
    8.5227    7.8709    0.0000 C   0  0
    7.8105    7.4557    0.0000 C   0  0
    7.8178    6.6336    0.0000 C   0  0
    9.2424    7.4639    0.0000 C   0  0  1  0  0  0
    9.2396    6.6410    0.0000 C   0  0
   10.6639    6.6361    0.0000 C   0  0
   10.6668    7.4590    0.0000 C   0  0
    9.9560    7.8754    0.0000 C   0  0  2  0  0  0
    9.2165    8.3401    0.0000 C   0  0
    9.9472    8.6754    0.0000 C   0  0  1  0  0  0
   10.6559    9.0776    0.0000 C   0  0
   11.3499    8.6737    0.0000 C   0  0
   12.0468    9.0727    0.0000 C   0  0
   12.7410    8.6689    0.0000 C   0  0
   13.4378    9.0679    0.0000 C   0  0
   12.7410    7.8567    0.0000 C   0  0
    7.1100    6.2259    0.0000 C   0  0  2  0  0  0
    7.1100    5.4077    0.0000 C   0  0
    7.8178    5.0000    0.0000 C   0  0
    8.5272    5.4077    0.0000 C   0  0
    6.4066    6.6320    0.0000 C   0  0
    5.7033    6.2259    0.0000 C   0  0
    5.7033    5.4138    0.0000 C   0  0  1  0  0  0
    6.4066    5.0078    0.0000 C   0  0
    7.1100    7.0380    0.0000 C   0  0
    5.0000    5.0078    0.0000 O   0  0
    9.3203    9.0698    0.0000 C   0  0
   12.0468    9.6881    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 14 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010133

> <Synonyms>
LMST01010133

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010133

> <Canonical_Smiles>
CC(C)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27426

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5002    6.2166    0.0000 C   0  0
    8.4957    7.8490    0.0000 C   0  0
    7.7891    7.4370    0.0000 C   0  0
    7.7962    6.6211    0.0000 C   0  0
    9.2100    7.4451    0.0000 C   0  0  1  0  0  0
    9.2072    6.6285    0.0000 C   0  0
   10.6206    6.6236    0.0000 C   0  0
   10.6235    7.4402    0.0000 C   0  0
    9.9181    7.8534    0.0000 C   0  0  2  0  0  0
    9.1842    8.3145    0.0000 C   0  0
    9.9094    8.6473    0.0000 C   0  0  2  0  0  0
   10.6127    9.0465    0.0000 C   0  0
    9.9194    9.4481    0.0000 O   0  0
   11.3014    8.6456    0.0000 C   0  0
   11.9930    9.0416    0.0000 C   0  0
   12.6818    8.6408    0.0000 C   0  0
   13.3733    9.0369    0.0000 C   0  0
   12.6818    7.8348    0.0000 C   0  0
    7.0938    6.2166    0.0000 C   0  0  2  0  0  0
    7.0938    5.4046    0.0000 C   0  0
    7.7962    5.0000    0.0000 C   0  0
    8.5002    5.4046    0.0000 C   0  0
    6.3958    6.6195    0.0000 C   0  0
    5.6979    6.2166    0.0000 C   0  0
    5.6979    5.4107    0.0000 C   0  0  1  0  0  0
    6.3958    5.0078    0.0000 C   0  0
    7.0938    7.0225    0.0000 C   0  0
    5.0000    5.0078    0.0000 O   0  0
    9.2873    9.0386    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 19 27  1  1
 25 28  1  1
 11 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010134

> <Synonyms>
LMST01010134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010134

> <Canonical_Smiles>
CC(C)CCC[C@](C)(O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27427

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5419    6.8722    0.0000 C   0  0  2  0  0  0
    8.5373    8.5241    0.0000 C   0  0
    7.8223    8.1071    0.0000 C   0  0
    7.8295    7.2816    0.0000 C   0  0  2  0  0  0
    9.2601    8.1153    0.0000 C   0  0  1  0  0  0
    9.2573    7.2891    0.0000 C   0  0  1  0  0  0
   10.6875    7.2840    0.0000 C   0  0
   10.6904    8.1104    0.0000 C   0  0
    9.9767    8.5285    0.0000 C   0  0  2  0  0  0
    9.2340    8.9952    0.0000 C   0  0
    9.9678    9.3319    0.0000 C   0  0  1  0  0  0
   10.6794    9.7358    0.0000 C   0  0
   11.3764    9.3302    0.0000 C   0  0
   12.0762    9.7308    0.0000 C   0  0
   12.7732    9.3254    0.0000 C   0  0
   13.4730    9.7260    0.0000 C   0  0
   12.7732    8.5098    0.0000 C   0  0
    7.1187    6.8722    0.0000 C   0  0  2  0  0  0
    7.1187    6.0506    0.0000 C   0  0  1  0  0  0
    7.8295    5.6412    0.0000 C   0  0  2  0  0  0
    8.5419    6.0506    0.0000 C   0  0
    6.4125    7.2800    0.0000 C   0  0
    5.7063    6.8722    0.0000 C   0  0
    5.7063    6.0568    0.0000 C   0  0  1  0  0  0
    6.4125    5.6490    0.0000 C   0  0
    7.1187    7.6876    0.0000 C   0  0
    5.0000    5.6490    0.0000 O   0  0
    9.3383    9.7279    0.0000 C   0  0
    7.8295    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 24 27  1  1
 11 28  1  6
 20 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010135

> <Synonyms>
LMST01010135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010135

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27428

> <Molecular_Formula>
C27H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.36543

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.6994    6.2135    0.0000 C   0  0
    5.6994    5.4052    0.0000 C   0  0  1  0  0  0
    6.3971    5.0051    0.0000 C   0  0
    6.3971    6.6218    0.0000 C   0  0
    7.0947    6.2135    0.0000 C   0  0  1  0  0  0
    7.0957    5.4052    0.0000 C   0  0
    7.7925    5.0041    0.0000 C   0  0
    8.4925    5.4069    0.0000 C   0  0
    7.7904    6.6208    0.0000 C   0  0
    8.4873    6.2130    0.0000 C   0  0
    8.4950    7.8251    0.0000 C   0  0
    7.7912    7.4260    0.0000 C   0  0
    9.1919    7.4173    0.0000 C   0  0  1  0  0  0
    9.1860    6.6139    0.0000 C   0  0  1  0  0  0
   10.5732    6.6037    0.0000 C   0  0
   10.5791    7.4072    0.0000 C   0  0
    9.8862    7.8184    0.0000 C   0  0  2  0  0  0
    9.8910    8.6268    0.0000 C   0  0
   10.5934    9.0268    0.0000 C   0  0
    9.1934    9.0351    0.0000 C   0  0
   11.2910    8.6186    0.0000 C   0  0
   11.9935    9.0185    0.0000 C   0  0
   12.6912    8.6102    0.0000 C   0  0
   13.3936    9.0103    0.0000 C   0  0
   12.6864    7.8019    0.0000 C   0  0
    9.1859    8.2263    0.0000 C   0  0
    7.0875    7.0218    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    9.1818    5.8093    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  2  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
 14 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010136

> <Synonyms>
LMST01010136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010136

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4CC3

> <MMDid>
27429

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.6993    7.0165    0.0000 C   0  0
    5.6993    6.2082    0.0000 C   0  0  1  0  0  0
    6.3969    5.8083    0.0000 C   0  0
    6.3969    7.4247    0.0000 C   0  0
    7.0944    7.0165    0.0000 C   0  0  1  0  0  0
    7.0954    6.2082    0.0000 C   0  0
    7.7920    5.8072    0.0000 C   0  0
    8.4920    6.2100    0.0000 C   0  0
    7.7900    7.4237    0.0000 C   0  0
    8.4868    7.0160    0.0000 C   0  0
    8.4945    8.6278    0.0000 C   0  0
    7.7908    8.2288    0.0000 C   0  0
    9.1913    8.2201    0.0000 C   0  0  1  0  0  0
    9.1854    7.4167    0.0000 C   0  0
   10.5723    7.4066    0.0000 C   0  0
   10.5783    8.2100    0.0000 C   0  0
    9.8855    8.6211    0.0000 C   0  0  2  0  0  0
    9.8903    9.4294    0.0000 C   0  0
   10.5926    9.8293    0.0000 C   0  0
    9.1928    9.8377    0.0000 C   0  0
   11.2902    9.4212    0.0000 C   0  0
   11.9925    9.8210    0.0000 C   0  0
   12.6901    9.4128    0.0000 C   0  0
   13.3924    9.8128    0.0000 C   0  0
   12.6853    8.6046    0.0000 C   0  0
    9.1853    9.0289    0.0000 C   0  0
    7.0872    7.8247    0.0000 C   0  0
    5.0000    5.8032    0.0000 O   0  0
    6.3892    5.0000    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
  3 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010137

> <Synonyms>
LMST01010137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010137

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27430

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.6993    7.0165    0.0000 C   0  0
    5.6993    6.2082    0.0000 C   0  0  1  0  0  0
    6.3969    5.8083    0.0000 C   0  0  2  0  0  0
    6.3969    7.4247    0.0000 C   0  0
    7.0944    7.0165    0.0000 C   0  0  1  0  0  0
    7.0954    6.2082    0.0000 C   0  0
    7.7920    5.8072    0.0000 C   0  0
    8.4920    6.2100    0.0000 C   0  0
    7.7900    7.4237    0.0000 C   0  0
    8.4868    7.0160    0.0000 C   0  0
    8.4945    8.6278    0.0000 C   0  0
    7.7907    8.2288    0.0000 C   0  0
    9.1913    8.2201    0.0000 C   0  0  1  0  0  0
    9.1854    7.4167    0.0000 C   0  0
   10.5723    7.4066    0.0000 C   0  0
   10.5783    8.2100    0.0000 C   0  0
    9.8855    8.6211    0.0000 C   0  0  2  0  0  0
    9.8903    9.4294    0.0000 C   0  0
   10.5926    9.8294    0.0000 C   0  0
    9.1928    9.8377    0.0000 C   0  0
   11.2902    9.4212    0.0000 C   0  0
   11.9925    9.8210    0.0000 C   0  0
   12.6901    9.4128    0.0000 C   0  0
   13.3924    9.8128    0.0000 C   0  0
   12.6853    8.6046    0.0000 C   0  0
    9.1853    9.0289    0.0000 C   0  0
    7.0872    7.8247    0.0000 C   0  0
    5.0000    5.8032    0.0000 O   0  0
    6.3892    5.0000    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010138

> <Synonyms>
LMST01010138

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010138

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC=C4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27431

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7051    7.0333    0.0000 C   0  0
    5.7051    6.2183    0.0000 C   0  0  1  0  0  0
    6.4086    5.8150    0.0000 C   0  0  2  0  0  0
    6.4086    7.4450    0.0000 C   0  0
    7.1119    7.0333    0.0000 C   0  0  1  0  0  0
    7.1130    6.2183    0.0000 C   0  0  1  0  0  0
    7.8154    5.8140    0.0000 C   0  0
    8.5213    6.2201    0.0000 C   0  0
    7.8133    7.4440    0.0000 C   0  0
    8.5160    7.0329    0.0000 C   0  0
    8.5237    8.6582    0.0000 C   0  0
    7.8141    8.2558    0.0000 C   0  0
    9.2264    8.2471    0.0000 C   0  0  1  0  0  0
    9.2205    7.4370    0.0000 C   0  0
   10.6190    7.4267    0.0000 C   0  0
   10.6250    8.2368    0.0000 C   0  0
    9.9264    8.6515    0.0000 C   0  0  2  0  0  0
    9.9313    9.4665    0.0000 C   0  0
   10.6395    9.8698    0.0000 C   0  0
    9.2279    9.8782    0.0000 C   0  0
   11.3428    9.4582    0.0000 C   0  0
   12.0510    9.8614    0.0000 C   0  0
   12.7544    9.4498    0.0000 C   0  0
   13.4627    9.8531    0.0000 C   0  0
   12.7497    8.6348    0.0000 C   0  0
    9.2203    9.0626    0.0000 C   0  0
    7.1046    7.8484    0.0000 C   0  0
    5.0000    5.8099    0.0000 O   0  0
    6.4008    5.0000    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  1
 15 16  1  0
 16 17  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010139

> <Synonyms>
LMST01010139

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010139

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27432

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7051    7.0333    0.0000 C   0  0
    5.7051    6.2183    0.0000 C   0  0  1  0  0  0
    6.4086    5.8150    0.0000 C   0  0  2  0  0  0
    6.4086    7.4450    0.0000 C   0  0
    7.1119    7.0333    0.0000 C   0  0  1  0  0  0
    7.1130    6.2183    0.0000 C   0  0  2  0  0  0
    7.8154    5.8140    0.0000 C   0  0
    8.5213    6.2201    0.0000 C   0  0
    7.8133    7.4440    0.0000 C   0  0
    8.5160    7.0329    0.0000 C   0  0
    8.5237    8.6582    0.0000 C   0  0
    7.8141    8.2558    0.0000 C   0  0
    9.2264    8.2471    0.0000 C   0  0  1  0  0  0
    9.2205    7.4370    0.0000 C   0  0
   10.6190    7.4267    0.0000 C   0  0
   10.6250    8.2368    0.0000 C   0  0
    9.9264    8.6515    0.0000 C   0  0  2  0  0  0
    9.9313    9.4665    0.0000 C   0  0
   10.6395    9.8698    0.0000 C   0  0
    9.2279    9.8782    0.0000 C   0  0
   11.3428    9.4582    0.0000 C   0  0
   12.0510    9.8614    0.0000 C   0  0
   12.7544    9.4498    0.0000 C   0  0
   13.4627    9.8531    0.0000 C   0  0
   12.7497    8.6348    0.0000 C   0  0
    9.2203    9.0626    0.0000 C   0  0
    7.1046    7.8484    0.0000 C   0  0
    5.0000    5.8099    0.0000 O   0  0
    6.4008    5.0000    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  6
 15 16  1  0
 16 17  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010140

> <Synonyms>
LMST01010140

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010140

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27433

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7005    6.9054    0.0000 C   0  0
    5.7005    6.0957    0.0000 C   0  0  1  0  0  0
    6.3993    5.6951    0.0000 C   0  0
    6.3993    7.3143    0.0000 C   0  0
    7.0980    6.9054    0.0000 C   0  0  1  0  0  0
    7.0990    6.0957    0.0000 C   0  0
    7.7968    5.6941    0.0000 C   0  0
    8.4980    6.0975    0.0000 C   0  0
    7.7948    7.3133    0.0000 C   0  0
    8.4928    6.9048    0.0000 C   0  0
    8.5004    8.5195    0.0000 C   0  0
    7.7955    8.1198    0.0000 C   0  0
    9.1984    8.1110    0.0000 C   0  0  1  0  0  0
    9.1925    7.3063    0.0000 C   0  0  1  0  0  0
   10.5819    7.2961    0.0000 C   0  0
   10.5878    8.1009    0.0000 C   0  0
    9.8938    8.5128    0.0000 C   0  0  2  0  0  0
    9.8986    9.3223    0.0000 C   0  0
   10.6022    9.7231    0.0000 C   0  0
    9.1999    9.7314    0.0000 C   0  0
   11.3009    9.3141    0.0000 C   0  0
   12.0044    9.7147    0.0000 C   0  0
   12.7032    9.3058    0.0000 C   0  0
   13.4067    9.7065    0.0000 C   0  0
   12.6984    8.4962    0.0000 C   0  0
    9.1925    8.9212    0.0000 C   0  0
    7.0908    7.7149    0.0000 C   0  0
    5.0000    5.6900    0.0000 O   0  0
    5.9867    5.0000    0.0000 C   0  0
    6.7964    5.0000    0.0000 C   0  0
    9.1883    6.5006    0.0000 C   0  0
  7  8  1  0
 17 18  1  1
  8 10  2  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  2  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  3 29  1  0
 17 13  1  0
  3 30  1  0
 14 15  1  0
 14 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010141

> <Synonyms>
LMST01010141

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010141

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CC[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
27434

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7004    6.9050    0.0000 C   0  0
    5.7004    6.0956    0.0000 C   0  0  1  0  0  0
    6.3991    5.6950    0.0000 C   0  0
    6.3991    7.3140    0.0000 C   0  0
    7.0977    6.9050    0.0000 C   0  0  1  0  0  0
    7.0987    6.0956    0.0000 C   0  0
    7.7964    5.6940    0.0000 C   0  0
    8.4974    6.0973    0.0000 C   0  0
    7.7943    7.3129    0.0000 C   0  0
    8.4922    6.9046    0.0000 C   0  0
    8.4999    8.5189    0.0000 C   0  0
    7.7951    8.1193    0.0000 C   0  0
    9.1978    8.1105    0.0000 C   0  0  1  0  0  0
    9.1919    7.3060    0.0000 C   0  0  1  0  0  0
   10.5810    7.2958    0.0000 C   0  0
   10.5870    8.1004    0.0000 C   0  0
    9.8931    8.5123    0.0000 C   0  0  2  0  0  0
    9.8979    9.3217    0.0000 C   0  0
   10.6013    9.7223    0.0000 C   0  0
    9.1993    9.7307    0.0000 C   0  0
   11.2999    9.3135    0.0000 C   0  0
   12.0033    9.7141    0.0000 C   0  0
   12.7020    9.3052    0.0000 C   0  0
   13.4055    9.7058    0.0000 C   0  0
   12.6972    8.4957    0.0000 C   0  0
    9.1918    8.9206    0.0000 C   0  0
    5.0000    5.6899    0.0000 O   0  0
    5.9865    5.0000    0.0000 C   0  0
    6.7960    5.0000    0.0000 C   0  0
    7.0904    7.7187    0.0000 C   0  0
    9.1877    6.5003    0.0000 C   0  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
  9 12  2  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 27  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  3 28  1  0
 17 13  1  0
  3 29  1  0
  5 30  1  1
 14 15  1  0
  7  8  1  0
 14 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010142

> <Synonyms>
LMST01010142

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010142

> <Canonical_Smiles>
CC(CCC=C(C)C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
27435

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.6998    7.0180    0.0000 C   0  0
    5.6998    6.2092    0.0000 C   0  0  1  0  0  0
    6.3980    5.8089    0.0000 C   0  0
    6.3980    7.4265    0.0000 C   0  0
    7.0960    7.0180    0.0000 C   0  0  1  0  0  0
    7.0970    6.2092    0.0000 C   0  0
    7.7942    5.8079    0.0000 C   0  0
    8.4947    6.2109    0.0000 C   0  0
    7.7921    7.4256    0.0000 C   0  0
    8.4894    7.0175    0.0000 C   0  0
    8.4971    8.6306    0.0000 C   0  0
    7.7929    8.2312    0.0000 C   0  0
    9.1945    8.2225    0.0000 C   0  0  1  0  0  0
    9.1886    7.4186    0.0000 C   0  0
   10.5766    7.4084    0.0000 C   0  0
   10.5826    8.2124    0.0000 C   0  0
    9.8892    8.6239    0.0000 C   0  0
    9.8940    9.4328    0.0000 C   0  0
   10.5969    9.8330    0.0000 C   0  0
    9.1960    9.8414    0.0000 C   0  0
   11.2949    9.4245    0.0000 C   0  0
   11.9977    9.8247    0.0000 C   0  0
   12.6959    9.4162    0.0000 C   0  0
   13.3988    9.8165    0.0000 C   0  0
   12.6911    8.6073    0.0000 C   0  0
    9.1885    9.0320    0.0000 C   0  0
    7.0888    7.8268    0.0000 C   0  0
    5.0000    5.8038    0.0000 O   0  0
    6.3976    5.0000    0.0000 C   0  0
    9.1844    6.6136    0.0000 C   0  0
 14 15  1  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  1  0
  9 10  2  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  3 29  1  0
 17 13  1  0
 14 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01010143

> <Synonyms>
LMST01010143

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01010143

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)C4CC3

> <MMDid>
27436

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
   17.0495    6.2215    0.0000 C   0  0
   17.0495    5.4100    0.0000 C   0  0  1  0  0  0
   17.7444    5.0000    0.0000 C   0  0
   17.7444    6.6228    0.0000 C   0  0
   18.4482    5.4100    0.0000 C   0  0
   19.1572    5.0028    0.0000 C   0  0
   19.8482    5.3845    0.0000 C   0  0
   18.4482    6.2215    0.0000 C   0  0  1  0  0  0
   19.8577    6.2849    0.0000 C   0  0  2  0  0  0
   19.8560    7.8703    0.0000 C   0  0
   19.1442    7.4556    0.0000 C   0  0
   19.1515    6.6340    0.0000 C   0  0  2  0  0  0
   20.5751    7.4636    0.0000 C   0  0  1  0  0  0
   20.5722    6.6415    0.0000 C   0  0  1  0  0  0
   21.9953    6.6365    0.0000 C   0  0
   21.9982    7.4587    0.0000 C   0  0
   21.2882    7.8749    0.0000 C   0  0  2  0  0  0
   16.3526    5.0122    0.0000 O   0  0
   18.4003    7.0239    0.0000 C   0  0
   20.5490    8.3391    0.0000 C   0  0
   21.2909    8.6773    0.0000 C   0  0  1  0  0  0
   21.9874    9.0761    0.0000 C   0  0
   20.4235    9.0140    0.0000 C   0  0
   22.6809    8.6723    0.0000 C   0  0
   23.3772    9.0712    0.0000 C   0  0
   24.0707    8.6675    0.0000 C   0  0
   24.7671    9.0663    0.0000 C   0  0
   24.0679    7.8652    0.0000 C   0  0
   15.6498    5.4180    0.0000 C   0  0
   14.9472    5.0122    0.0000 C   0  0
   14.2445    5.4180    0.0000 C   0  0
   13.5417    5.0122    0.0000 C   0  0
   12.8389    5.4180    0.0000 C   0  0
   12.1362    5.0122    0.0000 C   0  0
   11.4335    5.4180    0.0000 C   0  0
   10.7307    5.0122    0.0000 C   0  0
   10.0280    5.4180    0.0000 C   0  0
   15.6498    6.2294    0.0000 O   0  0
    9.2165    5.4180    0.0000 C   0  0
    8.5138    5.0122    0.0000 C   0  0
    7.8110    5.4180    0.0000 C   0  0
    7.1082    5.0122    0.0000 C   0  0
    6.4055    5.4180    0.0000 C   0  0
    5.7027    5.0122    0.0000 C   0  0
    5.0000    5.4180    0.0000 C   0  0
  1  4  1  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  8  4  1  0
  5  8  1  0
  5  6  2  0
  6  7  1  0
 12  8  1  0
  9 12  1  0
  9 14  1  0
 13 10  1  0
 10 11  1  0
 12 11  1  1
 13 14  1  0
 15 16  1  0
 17 16  1  1
 17 13  1  0
 14 15  1  1
  2 18  1  1
  8 19  1  1
 13 20  1  1
 17 21  1  0
 21 22  1  0
 21 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  9  7  1  6
 29 18  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 29 38  2  0
 37 39  2  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020006

> <Synonyms>
LMST01020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020006

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27437

> <Molecular_Formula>
C43H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.56888

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
   14.9479    7.8685    0.0000 C   0  0  2  0  0  0
   14.9434    9.5286    0.0000 C   0  0
   14.2452    9.1096    0.0000 C   0  0
   14.2319    8.2799    0.0000 C   0  0  2  0  0  0
   15.6697    9.1178    0.0000 C   0  0  1  0  0  0
   15.6668    8.2874    0.0000 C   0  0  1  0  0  0
   17.1042    8.2824    0.0000 C   0  0
   17.1071    9.1128    0.0000 C   0  0
   16.3898    9.5331    0.0000 C   0  0  2  0  0  0
   15.6434   10.0020    0.0000 C   0  0
   16.3809   10.3404    0.0000 C   0  0  1  0  0  0
   17.0960   10.7464    0.0000 C   0  0
   17.7965   10.3387    0.0000 C   0  0
   18.4999   10.7414    0.0000 C   0  0
   19.2003   10.3338    0.0000 C   0  0
   19.9036   10.7365    0.0000 C   0  0
   19.2003    9.5142    0.0000 C   0  0
   13.5176    7.8685    0.0000 C   0  0  2  0  0  0
   13.5176    7.0428    0.0000 C   0  0
   14.2319    6.6313    0.0000 C   0  0
   14.9479    7.0428    0.0000 C   0  0
   12.8078    8.2783    0.0000 C   0  0
   12.0981    7.8685    0.0000 C   0  0
   12.0981    7.0489    0.0000 C   0  0  1  0  0  0
   12.8078    6.6392    0.0000 C   0  0
   13.5176    8.6880    0.0000 C   0  0
   11.3883    6.6392    0.0000 O   0  0
   15.7482   10.7384    0.0000 C   0  0
   10.6785    6.2294    0.0000 C   0  0
    9.9687    6.6392    0.0000 C   0  0
    9.2589    6.2294    0.0000 C   0  0
    8.5491    6.6392    0.0000 C   0  0
    7.8392    6.2294    0.0000 C   0  0
    7.1294    6.6392    0.0000 C   0  0
    6.4196    6.2294    0.0000 C   0  0
    5.7098    6.6392    0.0000 C   0  0
    5.0000    6.2294    0.0000 C   0  0
    5.0000    5.4098    0.0000 C   0  0
    5.7098    5.0000    0.0000 C   0  0
    6.4196    5.4098    0.0000 C   0  0
    7.1294    5.0000    0.0000 C   0  0
    7.8392    5.4098    0.0000 C   0  0
    8.5491    5.0000    0.0000 C   0  0
    9.2589    5.4098    0.0000 C   0  0
    9.9687    5.0000    0.0000 C   0  0
   10.6785    5.7172    0.0000 O   0  0
   10.6785    5.4098    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 29 46  2  0
 45 47  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020007

> <Synonyms>
LMST01020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020007

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27438

> <Molecular_Formula>
C45H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.61583

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
   14.9479    7.8685    0.0000 C   0  0  2  0  0  0
   14.9433    9.5286    0.0000 C   0  0
   14.2452    9.1096    0.0000 C   0  0
   14.2319    8.2799    0.0000 C   0  0  2  0  0  0
   15.6697    9.1178    0.0000 C   0  0  1  0  0  0
   15.6668    8.2874    0.0000 C   0  0  1  0  0  0
   17.1042    8.2824    0.0000 C   0  0
   17.1071    9.1128    0.0000 C   0  0
   16.3898    9.5331    0.0000 C   0  0  2  0  0  0
   15.6435   10.0020    0.0000 C   0  0
   16.3809   10.3404    0.0000 C   0  0  1  0  0  0
   17.0961   10.7464    0.0000 C   0  0
   17.7965   10.3387    0.0000 C   0  0
   18.4999   10.7414    0.0000 C   0  0
   19.2003   10.3338    0.0000 C   0  0
   19.9036   10.7365    0.0000 C   0  0
   19.2003    9.5142    0.0000 C   0  0
   13.5176    7.8685    0.0000 C   0  0  2  0  0  0
   13.5176    7.0428    0.0000 C   0  0
   14.2319    6.6313    0.0000 C   0  0
   14.9479    7.0428    0.0000 C   0  0
   12.8079    8.2783    0.0000 C   0  0
   12.0981    7.8685    0.0000 C   0  0
   12.0981    7.0489    0.0000 C   0  0  1  0  0  0
   12.8079    6.6392    0.0000 C   0  0
   13.5176    8.6880    0.0000 C   0  0
   11.3883    6.6392    0.0000 O   0  0
   15.7483   10.7384    0.0000 C   0  0
   10.6785    6.2294    0.0000 C   0  0
    9.9687    6.6392    0.0000 C   0  0
    9.2589    6.2294    0.0000 C   0  0
    8.5491    6.6392    0.0000 C   0  0
    7.8392    6.2294    0.0000 C   0  0
    7.1294    6.6392    0.0000 C   0  0
    6.4196    6.2294    0.0000 C   0  0
    5.7098    6.6392    0.0000 C   0  0
    5.0000    6.2294    0.0000 C   0  0
    5.0000    5.4098    0.0000 C   0  0
    5.7098    5.0000    0.0000 C   0  0
    6.4196    5.4098    0.0000 C   0  0
   10.6785    5.7172    0.0000 O   0  0
    7.2393    5.4098    0.0000 C   0  0
    7.9491    5.0000    0.0000 C   0  0
    8.6589    5.4098    0.0000 C   0  0
    9.4785    5.4098    0.0000 C   0  0
   10.1883    5.0000    0.0000 C   0  0
   10.8981    5.4098    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 29 41  2  0
 40 42  2  0
 43 42  1  0
 44 43  1  0
 44 45  2  0
 46 45  1  0
 47 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020009

> <Synonyms>
LMST01020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020009

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27439

> <Molecular_Formula>
C45H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.56888

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    5.5051    6.5348    0.0000 C   0  0
    6.3130    6.5348    0.0000 C   0  0
    5.5051    5.0000    0.0000 C   0  0
    6.3130    5.0000    0.0000 C   0  0
    5.0000    5.7671    0.0000 C   0  0
    7.0126    6.1309    0.0000 C   0  0
    7.7123    6.5348    0.0000 C   0  0
    7.0126    5.4039    0.0000 C   0  0
    7.7123    5.0000    0.0000 C   0  0
    8.5201    6.5348    0.0000 C   0  0
    8.5201    5.0000    0.0000 C   0  0
    9.2198    6.1309    0.0000 C   0  0
    9.9194    6.5348    0.0000 C   0  0
   10.6190    6.1309    0.0000 C   0  0
   11.3186    6.5348    0.0000 C   0  0
    9.2198    5.4039    0.0000 C   0  0
    9.9194    5.0000    0.0000 C   0  0
   11.3186    7.3426    0.0000 O   0  0
   12.7626    7.3364    0.0000 C   0  0
   12.7626    6.5285    0.0000 C   0  0  1  0  0  0
   13.4544    6.1203    0.0000 C   0  0
   13.4544    7.7358    0.0000 C   0  0
   14.1550    6.5285    0.0000 C   0  0
   14.8608    6.1232    0.0000 C   0  0
   15.5486    6.5031    0.0000 C   0  0
   14.1550    7.3364    0.0000 C   0  0  1  0  0  0
   15.5581    7.3995    0.0000 C   0  0  2  0  0  0
   15.5564    8.9777    0.0000 C   0  0
   14.8478    8.5649    0.0000 C   0  0
   14.8551    7.7470    0.0000 C   0  0  2  0  0  0
   16.2722    8.5728    0.0000 C   0  0  1  0  0  0
   16.2694    7.7544    0.0000 C   0  0  1  0  0  0
   17.6861    7.7494    0.0000 C   0  0
   17.6890    8.5679    0.0000 C   0  0
   16.9821    8.9822    0.0000 C   0  0  2  0  0  0
   12.0689    6.1325    0.0000 O   0  0
   14.1073    8.1351    0.0000 C   0  0
   16.2463    9.4443    0.0000 C   0  0
   16.9848    9.7810    0.0000 C   0  0  1  0  0  0
   17.6781   10.1780    0.0000 C   0  0
   16.1214   10.1162    0.0000 C   0  0
   18.3685    9.7761    0.0000 C   0  0
   19.0617   10.1731    0.0000 C   0  0
   19.7521    9.7713    0.0000 C   0  0
   20.4453   10.1682    0.0000 C   0  0
   19.7493    8.9725    0.0000 C   0  0
   10.6190    5.4039    0.0000 C   0  0
   11.3185    5.0000    0.0000 C   0  0
   12.0181    5.4039    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 11  1  0
 17 16  1  0
 15 18  2  0
 19 22  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 26 22  1  0
 23 26  1  0
 23 24  2  0
 24 25  1  0
 30 26  1  0
 27 30  1  0
 27 32  1  0
 31 28  1  0
 28 29  1  0
 30 29  1  1
 31 32  1  0
 33 34  1  0
 35 34  1  1
 35 31  1  0
 32 33  1  1
 20 36  1  1
 26 37  1  1
 31 38  1  1
 35 39  1  0
 39 40  1  0
 39 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 27 25  1  6
 15 36  1  0
 47 17  1  0
 48 47  1  0
 49 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020010

> <Synonyms>
LMST01020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020010

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27440

> <Molecular_Formula>
C47H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.64713

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    5.5051    6.5348    0.0000 C   0  0
    6.3130    6.5348    0.0000 C   0  0
    5.5051    5.0000    0.0000 C   0  0
    6.3130    5.0000    0.0000 C   0  0
    5.0000    5.7671    0.0000 C   0  0
    7.0126    6.1309    0.0000 C   0  0
    7.7123    6.5348    0.0000 C   0  0
    7.0126    5.4039    0.0000 C   0  0
    7.7123    5.0000    0.0000 C   0  0
    8.5201    6.5348    0.0000 C   0  0
    8.5201    5.0000    0.0000 C   0  0
    9.2198    6.1309    0.0000 C   0  0
    9.9194    6.5348    0.0000 C   0  0
   10.6190    6.1309    0.0000 C   0  0
   11.3186    6.5348    0.0000 C   0  0
    9.2198    5.4039    0.0000 C   0  0
    9.9194    5.0000    0.0000 C   0  0
   11.3186    7.3426    0.0000 O   0  0
   12.7626    7.3364    0.0000 C   0  0
   12.7626    6.5285    0.0000 C   0  0  1  0  0  0
   13.4544    6.1203    0.0000 C   0  0
   13.4544    7.7358    0.0000 C   0  0
   14.1550    6.5285    0.0000 C   0  0
   14.8608    6.1232    0.0000 C   0  0
   15.5486    6.5031    0.0000 C   0  0
   14.1550    7.3364    0.0000 C   0  0  1  0  0  0
   15.5581    7.3995    0.0000 C   0  0  2  0  0  0
   15.5564    8.9777    0.0000 C   0  0
   14.8478    8.5649    0.0000 C   0  0
   14.8551    7.7470    0.0000 C   0  0  2  0  0  0
   16.2722    8.5728    0.0000 C   0  0  1  0  0  0
   16.2695    7.7544    0.0000 C   0  0  1  0  0  0
   17.6861    7.7494    0.0000 C   0  0
   17.6890    8.5679    0.0000 C   0  0
   16.9822    8.9822    0.0000 C   0  0  2  0  0  0
   12.0689    6.1325    0.0000 O   0  0
   14.1073    8.1351    0.0000 C   0  0
   16.2463    9.4443    0.0000 C   0  0
   16.9848    9.7810    0.0000 C   0  0  1  0  0  0
   17.6781   10.1780    0.0000 C   0  0
   16.1214   10.1162    0.0000 C   0  0
   18.3685    9.7761    0.0000 C   0  0
   19.0617   10.1731    0.0000 C   0  0
   19.7521    9.7713    0.0000 C   0  0
   20.4453   10.1682    0.0000 C   0  0
   19.7493    8.9725    0.0000 C   0  0
   10.6190    5.4039    0.0000 C   0  0
   11.3185    5.0000    0.0000 C   0  0
   12.0181    5.4039    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 11  1  0
 17 16  1  0
 15 18  2  0
 19 22  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 26 22  1  0
 23 26  1  0
 23 24  2  0
 24 25  1  0
 30 26  1  0
 27 30  1  0
 27 32  1  0
 31 28  1  0
 28 29  1  0
 30 29  1  1
 31 32  1  0
 33 34  1  0
 35 34  1  1
 35 31  1  0
 32 33  1  1
 20 36  1  1
 26 37  1  1
 31 38  1  1
 35 39  1  0
 39 40  1  0
 39 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 27 25  1  6
 15 36  1  0
 47 17  1  0
 48 47  1  0
 49 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020012

> <Synonyms>
LMST01020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020012

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27441

> <Molecular_Formula>
C47H80O2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.61583

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    5.5051    6.5348    0.0000 C   0  0
    6.3130    6.5348    0.0000 C   0  0
    5.5051    5.0000    0.0000 C   0  0
    6.3130    5.0000    0.0000 C   0  0
    5.0000    5.7671    0.0000 C   0  0
    7.0126    6.1309    0.0000 C   0  0
    7.7123    6.5348    0.0000 C   0  0
    7.0126    5.4039    0.0000 C   0  0
    7.7123    5.0000    0.0000 C   0  0
    8.5201    6.5348    0.0000 C   0  0
    8.5201    5.0000    0.0000 C   0  0
    9.2198    6.1309    0.0000 C   0  0
    9.9194    6.5348    0.0000 C   0  0
   10.6190    6.1309    0.0000 C   0  0
   11.3186    6.5348    0.0000 C   0  0
    9.2198    5.4039    0.0000 C   0  0
    9.9194    5.0000    0.0000 C   0  0
   11.3186    7.3426    0.0000 O   0  0
   12.7626    7.3364    0.0000 C   0  0
   12.7626    6.5285    0.0000 C   0  0  1  0  0  0
   13.4544    6.1203    0.0000 C   0  0
   13.4544    7.7358    0.0000 C   0  0
   14.1550    6.5285    0.0000 C   0  0
   14.8608    6.1232    0.0000 C   0  0
   15.5486    6.5031    0.0000 C   0  0
   14.1550    7.3364    0.0000 C   0  0  1  0  0  0
   15.5581    7.3995    0.0000 C   0  0  2  0  0  0
   15.5564    8.9777    0.0000 C   0  0
   14.8478    8.5649    0.0000 C   0  0
   14.8551    7.7470    0.0000 C   0  0  2  0  0  0
   16.2722    8.5728    0.0000 C   0  0  1  0  0  0
   16.2695    7.7544    0.0000 C   0  0  1  0  0  0
   17.6861    7.7494    0.0000 C   0  0
   17.6890    8.5679    0.0000 C   0  0
   16.9822    8.9822    0.0000 C   0  0  2  0  0  0
   12.0689    6.1325    0.0000 O   0  0
   14.1073    8.1351    0.0000 C   0  0
   16.2463    9.4443    0.0000 C   0  0
   16.9848    9.7810    0.0000 C   0  0  1  0  0  0
   17.6781   10.1780    0.0000 C   0  0
   16.1214   10.1162    0.0000 C   0  0
   18.3685    9.7761    0.0000 C   0  0
   19.0617   10.1731    0.0000 C   0  0
   19.7521    9.7713    0.0000 C   0  0
   20.4453   10.1682    0.0000 C   0  0
   19.7493    8.9725    0.0000 C   0  0
   10.6190    5.4039    0.0000 C   0  0
   11.3185    5.0000    0.0000 C   0  0
   12.0181    5.4039    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  1  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 11  1  0
 17 16  1  0
 15 18  2  0
 19 22  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 26 22  1  0
 23 26  1  0
 23 24  2  0
 24 25  1  0
 30 26  1  0
 27 30  1  0
 27 32  1  0
 31 28  1  0
 28 29  1  0
 30 29  1  1
 31 32  1  0
 33 34  1  0
 35 34  1  1
 35 31  1  0
 32 33  1  1
 20 36  1  1
 26 37  1  1
 31 38  1  1
 35 39  1  0
 39 40  1  0
 39 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 27 25  1  6
 15 36  1  0
 47 17  1  0
 48 47  1  0
 49 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020013

> <Synonyms>
LMST01020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020013

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27442

> <Molecular_Formula>
C47H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.60018

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    5.5051    6.5348    0.0000 C   0  0
    6.3130    6.5348    0.0000 C   0  0
    5.5051    5.0000    0.0000 C   0  0
    6.3130    5.0000    0.0000 C   0  0
    5.0000    5.7671    0.0000 C   0  0
    7.0126    6.1309    0.0000 C   0  0
    7.7123    6.5348    0.0000 C   0  0
    7.0126    5.4039    0.0000 C   0  0
    7.7123    5.0000    0.0000 C   0  0
    8.5201    6.5348    0.0000 C   0  0
    8.5201    5.0000    0.0000 C   0  0
    9.2198    6.1309    0.0000 C   0  0
    9.9194    6.5348    0.0000 C   0  0
   10.6190    6.1309    0.0000 C   0  0
   11.3186    6.5348    0.0000 C   0  0
    9.2198    5.4039    0.0000 C   0  0
    9.9194    5.0000    0.0000 C   0  0
   11.3186    7.3426    0.0000 O   0  0
   12.7626    7.3364    0.0000 C   0  0
   12.7626    6.5285    0.0000 C   0  0  1  0  0  0
   13.4544    6.1203    0.0000 C   0  0
   13.4544    7.7358    0.0000 C   0  0
   14.1550    6.5285    0.0000 C   0  0
   14.8608    6.1232    0.0000 C   0  0
   15.5486    6.5031    0.0000 C   0  0
   14.1550    7.3364    0.0000 C   0  0  1  0  0  0
   15.5581    7.3995    0.0000 C   0  0  2  0  0  0
   15.5564    8.9777    0.0000 C   0  0
   14.8478    8.5649    0.0000 C   0  0
   14.8551    7.7470    0.0000 C   0  0  2  0  0  0
   16.2722    8.5728    0.0000 C   0  0  1  0  0  0
   16.2694    7.7544    0.0000 C   0  0  1  0  0  0
   17.6861    7.7494    0.0000 C   0  0
   17.6890    8.5679    0.0000 C   0  0
   16.9821    8.9822    0.0000 C   0  0  2  0  0  0
   12.0689    6.1325    0.0000 O   0  0
   14.1073    8.1351    0.0000 C   0  0
   16.2463    9.4443    0.0000 C   0  0
   16.9848    9.7810    0.0000 C   0  0  1  0  0  0
   17.6781   10.1780    0.0000 C   0  0
   16.1214   10.1162    0.0000 C   0  0
   18.3685    9.7761    0.0000 C   0  0
   19.0617   10.1731    0.0000 C   0  0
   19.7521    9.7713    0.0000 C   0  0
   20.4453   10.1682    0.0000 C   0  0
   19.7493    8.9725    0.0000 C   0  0
   10.7272    5.0000    0.0000 C   0  0
   11.4268    5.4039    0.0000 C   0  0
   12.1263    5.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  5  3  1  0
  6  2  1  0
  7  6  1  0
  8  4  1  0
  9  8  1  0
  7 10  2  0
  9 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 11  1  0
 17 16  1  0
 15 18  2  0
 19 22  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 26 22  1  0
 23 26  1  0
 23 24  2  0
 24 25  1  0
 30 26  1  0
 27 30  1  0
 27 32  1  0
 31 28  1  0
 28 29  1  0
 30 29  1  1
 31 32  1  0
 33 34  1  0
 35 34  1  1
 35 31  1  0
 32 33  1  1
 20 36  1  1
 26 37  1  1
 31 38  1  1
 35 39  1  0
 39 40  1  0
 39 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 27 25  1  6
 15 36  1  0
 17 47  2  0
 48 47  1  0
 49 48  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020015

> <Synonyms>
LMST01020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020015

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27443

> <Molecular_Formula>
C47H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.56888

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
    9.2333    6.2178    0.0000 C   0  0
    9.9365    6.6238    0.0000 C   0  0
   10.6396    6.2178    0.0000 C   0  0
   11.3428    6.6238    0.0000 C   0  0
   11.3428    7.4357    0.0000 O   0  0
   12.7941    7.4293    0.0000 C   0  0
   12.7941    6.6175    0.0000 C   0  0  1  0  0  0
   13.4894    6.2072    0.0000 C   0  0
   13.4894    7.8308    0.0000 C   0  0
   14.1934    6.6175    0.0000 C   0  0
   14.9028    6.2100    0.0000 C   0  0
   15.5941    6.5919    0.0000 C   0  0
   14.1934    7.4293    0.0000 C   0  0  1  0  0  0
   15.6036    7.4928    0.0000 C   0  0  2  0  0  0
   15.6019    9.0790    0.0000 C   0  0
   14.8898    8.6640    0.0000 C   0  0
   14.8971    7.8420    0.0000 C   0  0  2  0  0  0
   16.3213    8.6720    0.0000 C   0  0  1  0  0  0
   16.3185    7.8495    0.0000 C   0  0  1  0  0  0
   17.7423    7.8445    0.0000 C   0  0
   17.7452    8.6672    0.0000 C   0  0
   17.0348    9.0835    0.0000 C   0  0  2  0  0  0
   12.0969    6.2194    0.0000 O   0  0
   14.1455    8.2322    0.0000 C   0  0
   16.2953    9.5480    0.0000 C   0  0
   17.0376    9.8864    0.0000 C   0  0  1  0  0  0
   17.7343   10.2853    0.0000 C   0  0
   16.1697   10.2232    0.0000 C   0  0
   18.4282    9.8814    0.0000 C   0  0
   19.1249   10.2804    0.0000 C   0  0
   19.8187    9.8765    0.0000 C   0  0
   20.5154   10.2755    0.0000 C   0  0
   19.8160    9.0738    0.0000 C   0  0
    6.4062    6.2178    0.0000 C   0  0
    5.7031    6.6237    0.0000 C   0  0
    5.0000    6.2178    0.0000 C   0  0
    5.0000    5.4059    0.0000 C   0  0
    5.7031    5.0000    0.0000 C   0  0
    6.4062    5.4059    0.0000 C   0  0
    8.5302    6.6237    0.0000 C   0  0
    7.8272    6.2178    0.0000 C   0  0
    7.1240    6.6237    0.0000 C   0  0
    7.1093    5.0000    0.0000 C   0  0
    7.8124    5.4059    0.0000 C   0  0
    8.5155    5.0000    0.0000 C   0  0
    9.2186    5.4059    0.0000 C   0  0
    9.9217    5.0000    0.0000 C   0  0
   10.6248    5.4059    0.0000 C   0  0
   11.3279    5.0000    0.0000 C   0  0
   12.0310    5.4059    0.0000 C   0  0
   12.7341    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  6  9  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
 13  9  1  0
 10 13  1  0
 10 11  2  0
 11 12  1  0
 17 13  1  0
 14 17  1  0
 14 19  1  0
 18 15  1  0
 15 16  1  0
 17 16  1  1
 18 19  1  0
 20 21  1  0
 22 21  1  1
 22 18  1  0
 19 20  1  1
  7 23  1  1
 13 24  1  1
 18 25  1  1
 22 26  1  0
 26 27  1  0
 26 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 14 12  1  6
  4 23  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40  1  1  0
 41 40  1  0
 42 41  1  0
 34 42  1  0
 43 39  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020016

> <Synonyms>
LMST01020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020016

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27444

> <Molecular_Formula>
C49H88O2

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.67843

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
    9.2333    6.2178    0.0000 C   0  0
    9.9365    6.6238    0.0000 C   0  0
   10.6396    6.2178    0.0000 C   0  0
   11.3428    6.6238    0.0000 C   0  0
   11.3428    7.4357    0.0000 O   0  0
   12.7941    7.4293    0.0000 C   0  0
   12.7941    6.6175    0.0000 C   0  0  1  0  0  0
   13.4894    6.2072    0.0000 C   0  0
   13.4894    7.8308    0.0000 C   0  0
   14.1934    6.6175    0.0000 C   0  0
   14.9028    6.2100    0.0000 C   0  0
   15.5941    6.5919    0.0000 C   0  0
   14.1934    7.4293    0.0000 C   0  0  1  0  0  0
   15.6036    7.4928    0.0000 C   0  0  2  0  0  0
   15.6019    9.0790    0.0000 C   0  0
   14.8898    8.6640    0.0000 C   0  0
   14.8971    7.8420    0.0000 C   0  0  2  0  0  0
   16.3213    8.6720    0.0000 C   0  0  1  0  0  0
   16.3186    7.8495    0.0000 C   0  0  1  0  0  0
   17.7423    7.8445    0.0000 C   0  0
   17.7452    8.6672    0.0000 C   0  0
   17.0349    9.0835    0.0000 C   0  0  2  0  0  0
   12.0969    6.2194    0.0000 O   0  0
   14.1455    8.2322    0.0000 C   0  0
   16.2953    9.5480    0.0000 C   0  0
   17.0376    9.8864    0.0000 C   0  0  1  0  0  0
   17.7343   10.2853    0.0000 C   0  0
   16.1697   10.2232    0.0000 C   0  0
   18.4282    9.8814    0.0000 C   0  0
   19.1249   10.2804    0.0000 C   0  0
   19.8187    9.8765    0.0000 C   0  0
   20.5154   10.2755    0.0000 C   0  0
   19.8160    9.0738    0.0000 C   0  0
    6.4062    6.2178    0.0000 C   0  0
    5.7031    6.6237    0.0000 C   0  0
    5.0000    6.2178    0.0000 C   0  0
    5.0000    5.4059    0.0000 C   0  0
    5.7031    5.0000    0.0000 C   0  0
    6.4062    5.4059    0.0000 C   0  0
    7.2181    5.4059    0.0000 C   0  0
    7.9212    5.0000    0.0000 C   0  0
    8.6242    5.4059    0.0000 C   0  0
    9.4361    5.4059    0.0000 C   0  0
   10.1392    5.0000    0.0000 C   0  0
   10.8423    5.4059    0.0000 C   0  0
    8.5302    6.6237    0.0000 C   0  0
    7.8272    6.2178    0.0000 C   0  0
    7.1240    6.6237    0.0000 C   0  0
   11.5454    5.0000    0.0000 C   0  0
   12.2485    5.4059    0.0000 C   0  0
   12.9516    5.0000    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  6  9  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
 13  9  1  0
 10 13  1  0
 10 11  2  0
 11 12  1  0
 17 13  1  0
 14 17  1  0
 14 19  1  0
 18 15  1  0
 15 16  1  0
 17 16  1  1
 18 19  1  0
 20 21  1  0
 22 21  1  1
 22 18  1  0
 19 20  1  1
  7 23  1  1
 13 24  1  1
 18 25  1  1
 22 26  1  0
 26 27  1  0
 26 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 14 12  1  6
  4 23  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 40  1  0
 42 41  1  0
 42 43  2  0
 44 43  1  0
 45 44  1  0
 46  1  1  0
 47 46  1  0
 48 47  1  0
 34 48  1  0
 49 45  1  0
 50 49  1  0
 51 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020017

> <Synonyms>
LMST01020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020017

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27445

> <Molecular_Formula>
C49H84O2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.64713

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
    7.2187    6.2181    0.0000 C   0  0
    7.9220    6.6242    0.0000 C   0  0
    9.4374    6.2181    0.0000 C   0  0
   10.1408    6.6242    0.0000 C   0  0
   10.8441    6.2181    0.0000 C   0  0
   11.5474    6.6242    0.0000 C   0  0
   11.5474    7.4363    0.0000 O   0  0
   12.9991    7.4300    0.0000 C   0  0
   12.9991    6.6179    0.0000 C   0  0  1  0  0  0
   13.6946    6.2075    0.0000 C   0  0
   13.6946    7.8315    0.0000 C   0  0
   14.3988    6.6179    0.0000 C   0  0
   15.1084    6.2103    0.0000 C   0  0
   15.7999    6.5923    0.0000 C   0  0
   14.3988    7.4300    0.0000 C   0  0  1  0  0  0
   15.8094    7.4934    0.0000 C   0  0  2  0  0  0
   15.8077    9.0801    0.0000 C   0  0
   15.0954    8.6650    0.0000 C   0  0
   15.1027    7.8427    0.0000 C   0  0  2  0  0  0
   16.5273    8.6730    0.0000 C   0  0  1  0  0  0
   16.5245    7.8503    0.0000 C   0  0  1  0  0  0
   17.9486    7.8452    0.0000 C   0  0
   17.9515    8.6681    0.0000 C   0  0
   17.2410    9.0846    0.0000 C   0  0  2  0  0  0
   12.3017    6.2197    0.0000 O   0  0
   14.3509    8.2330    0.0000 C   0  0
   16.5012    9.5491    0.0000 C   0  0
   17.2437    9.8877    0.0000 C   0  0  1  0  0  0
   17.9406   10.2867    0.0000 C   0  0
   16.3757   10.2246    0.0000 C   0  0
   18.6347    9.8826    0.0000 C   0  0
   19.3316   10.2818    0.0000 C   0  0
   20.0256    9.8778    0.0000 C   0  0
   20.7225   10.2768    0.0000 C   0  0
   20.0228    9.0748    0.0000 C   0  0
    8.6253    6.2181    0.0000 C   0  0
    6.4066    6.2181    0.0000 C   0  0
    5.7033    6.6242    0.0000 C   0  0
    5.0000    6.2181    0.0000 C   0  0
    5.0000    5.4060    0.0000 C   0  0
    5.7033    5.0000    0.0000 C   0  0
    6.4066    5.4060    0.0000 C   0  0
    7.2187    5.4060    0.0000 C   0  0
    7.9219    5.0000    0.0000 C   0  0
    8.6252    5.4060    0.0000 C   0  0
    9.4373    5.4060    0.0000 C   0  0
   10.1406    5.0000    0.0000 C   0  0
   10.8438    5.4060    0.0000 C   0  0
   11.6559    5.4060    0.0000 C   0  0
   12.3592    5.0000    0.0000 C   0  0
   13.0625    5.4060    0.0000 C   0  0
  2  1  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  2  0
  8 11  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 15 11  1  0
 12 15  1  0
 12 13  2  0
 13 14  1  0
 19 15  1  0
 16 19  1  0
 16 21  1  0
 20 17  1  0
 17 18  1  0
 19 18  1  1
 20 21  1  0
 22 23  1  0
 24 23  1  1
 24 20  1  0
 21 22  1  1
  9 25  1  1
 15 26  1  1
 20 27  1  1
 24 28  1  0
 28 29  1  0
 28 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 16 14  1  6
  6 25  1  0
  3 36  2  0
 36  2  1  0
  1 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 44 43  1  0
 45 44  1  0
 45 46  2  0
 47 46  1  0
 48 47  1  0
 48 49  2  0
 50 49  1  0
 51 50  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020019

> <Synonyms>
LMST01020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020019

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27446

> <Molecular_Formula>
C49H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.58453

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
   14.9429    7.8671    0.0000 C   0  0  2  0  0  0
   14.9384    9.5266    0.0000 C   0  0
   14.2405    9.1076    0.0000 C   0  0
   14.2273    8.2784    0.0000 C   0  0  2  0  0  0
   15.6644    9.1158    0.0000 C   0  0  1  0  0  0
   15.6614    8.2858    0.0000 C   0  0  1  0  0  0
   17.0981    8.2807    0.0000 C   0  0
   17.1010    9.1108    0.0000 C   0  0
   16.3840    9.5309    0.0000 C   0  0  2  0  0  0
   15.6381    9.9996    0.0000 C   0  0
   16.3751   10.3378    0.0000 C   0  0  1  0  0  0
   17.0899   10.7436    0.0000 C   0  0
   17.7900   10.3361    0.0000 C   0  0
   18.4932   10.7385    0.0000 C   0  0
   19.1931   10.3313    0.0000 C   0  0
   19.8961   10.7337    0.0000 C   0  0
   19.1931    9.5122    0.0000 C   0  0
   13.5133    7.8671    0.0000 C   0  0  2  0  0  0
   13.5133    7.0418    0.0000 C   0  0
   14.2273    6.6306    0.0000 C   0  0
   14.9429    7.0418    0.0000 C   0  0
   12.8039    8.2767    0.0000 C   0  0
   12.0945    7.8671    0.0000 C   0  0
   12.0945    7.0479    0.0000 C   0  0  1  0  0  0
   12.8039    6.6383    0.0000 C   0  0
   13.5133    8.6862    0.0000 C   0  0
   11.3852    6.6383    0.0000 O   0  0
   15.7429   10.7354    0.0000 C   0  0
   10.6756    6.2288    0.0000 C   0  0
    9.9661    6.6383    0.0000 C   0  0
    9.2566    6.2288    0.0000 C   0  0
    8.5474    6.6383    0.0000 C   0  0
    7.8379    6.2288    0.0000 C   0  0
    7.1283    6.6383    0.0000 C   0  0
    6.4190    6.2288    0.0000 C   0  0
    5.7095    6.6383    0.0000 C   0  0
    5.0000    6.2288    0.0000 C   0  0
    5.0000    5.4096    0.0000 C   0  0
    5.7095    5.0000    0.0000 C   0  0
    6.4190    5.4096    0.0000 C   0  0
    7.1283    5.0000    0.0000 C   0  0
    7.8379    5.4096    0.0000 C   0  0
   10.6756    5.7169    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 29 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020021

> <Synonyms>
LMST01020021

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020021

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27447

> <Molecular_Formula>
C41H70O2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.53758

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
   14.9470    7.8682    0.0000 C   0  0  2  0  0  0
   14.9424    9.5284    0.0000 C   0  0
   14.2443    9.1093    0.0000 C   0  0
   14.2311    8.2797    0.0000 C   0  0  2  0  0  0
   15.6688    9.1174    0.0000 C   0  0  1  0  0  0
   15.6658    8.2872    0.0000 C   0  0  1  0  0  0
   17.1031    8.2821    0.0000 C   0  0
   17.1060    9.1125    0.0000 C   0  0
   16.3887    9.5328    0.0000 C   0  0  2  0  0  0
   15.6425   10.0017    0.0000 C   0  0
   16.3798   10.3400    0.0000 C   0  0  1  0  0  0
   17.0948   10.7459    0.0000 C   0  0
   17.7953   10.3383    0.0000 C   0  0
   18.4987   10.7409    0.0000 C   0  0
   19.1990   10.3335    0.0000 C   0  0
   19.9022   10.7361    0.0000 C   0  0
   19.1990    9.5140    0.0000 C   0  0
   13.5168    7.8682    0.0000 C   0  0  2  0  0  0
   13.5168    7.0426    0.0000 C   0  0
   14.2311    6.6313    0.0000 C   0  0
   14.9470    7.0426    0.0000 C   0  0
   12.8071    8.2780    0.0000 C   0  0
   12.0974    7.8682    0.0000 C   0  0
   12.0974    7.0488    0.0000 C   0  0  1  0  0  0
   12.8071    6.6390    0.0000 C   0  0
   13.5168    8.6877    0.0000 C   0  0
   11.3879    6.6390    0.0000 O   0  0
   15.7473   10.7378    0.0000 C   0  0
   10.6780    6.2293    0.0000 C   0  0
    9.9682    6.6390    0.0000 C   0  0
    9.2583    6.2293    0.0000 C   0  0
    8.5488    6.6390    0.0000 C   0  0
    7.8390    6.2293    0.0000 C   0  0
    7.1292    6.6390    0.0000 C   0  0
    6.4196    6.2293    0.0000 C   0  0
    5.7098    6.6390    0.0000 C   0  0
    5.0000    6.2293    0.0000 C   0  0
    5.0000    5.4098    0.0000 C   0  0
    5.7098    5.0000    0.0000 C   0  0
    6.4196    5.4098    0.0000 C   0  0
    7.1292    5.0000    0.0000 C   0  0
    7.8390    5.4098    0.0000 C   0  0
   10.6780    5.7172    0.0000 O   0  0
    8.5357    5.0011    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 29 43  2  0
 42 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020022

> <Synonyms>
LMST01020022

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020022

> <Canonical_Smiles>
CCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27448

> <Molecular_Formula>
C42H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.55323

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
   14.9468    7.8682    0.0000 C   0  0  2  0  0  0
   14.9422    9.5283    0.0000 C   0  0
   14.2441    9.1092    0.0000 C   0  0
   14.2309    8.2796    0.0000 C   0  0  2  0  0  0
   15.6686    9.1174    0.0000 C   0  0  1  0  0  0
   15.6656    8.2871    0.0000 C   0  0  1  0  0  0
   17.1028    8.2820    0.0000 C   0  0
   17.1057    9.1124    0.0000 C   0  0
   16.3885    9.5327    0.0000 C   0  0  2  0  0  0
   15.6423   10.0016    0.0000 C   0  0
   16.3796   10.3399    0.0000 C   0  0  1  0  0  0
   17.0946   10.7458    0.0000 C   0  0
   17.7950   10.3382    0.0000 C   0  0
   18.4984   10.7407    0.0000 C   0  0
   19.1987   10.3334    0.0000 C   0  0
   19.9019   10.7360    0.0000 C   0  0
   19.1987    9.5139    0.0000 C   0  0
   13.5166    7.8682    0.0000 C   0  0  2  0  0  0
   13.5166    7.0426    0.0000 C   0  0
   14.2309    6.6312    0.0000 C   0  0
   14.9468    7.0426    0.0000 C   0  0
   12.8070    8.2780    0.0000 C   0  0
   12.0973    7.8682    0.0000 C   0  0
   12.0973    7.0487    0.0000 C   0  0  1  0  0  0
   12.8070    6.6390    0.0000 C   0  0
   13.5166    8.6876    0.0000 C   0  0
   11.3877    6.6390    0.0000 O   0  0
   15.7471   10.7377    0.0000 C   0  0
   10.6779    6.2293    0.0000 C   0  0
    9.9681    6.6390    0.0000 C   0  0
    9.2582    6.2293    0.0000 C   0  0
    8.5488    6.6390    0.0000 C   0  0
    7.8390    6.2293    0.0000 C   0  0
    7.1291    6.6390    0.0000 C   0  0
    6.4195    6.2293    0.0000 C   0  0
    5.7098    6.6390    0.0000 C   0  0
    5.0000    6.2293    0.0000 C   0  0
    5.0000    5.4098    0.0000 C   0  0
    5.7098    5.0000    0.0000 C   0  0
    6.4195    5.4098    0.0000 C   0  0
    7.1291    5.0000    0.0000 C   0  0
    7.8390    5.4098    0.0000 C   0  0
    8.5488    5.0000    0.0000 C   0  0
    9.2582    5.4098    0.0000 C   0  0
    9.9681    5.0000    0.0000 C   0  0
   10.6779    5.7172    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 29 46  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020023

> <Synonyms>
LMST01020023

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020023

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27449

> <Molecular_Formula>
C44H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.58453

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
   14.9455    7.8678    0.0000 C   0  0  2  0  0  0
   14.9411    9.5276    0.0000 C   0  0
   14.2430    9.1087    0.0000 C   0  0
   14.2297    8.2791    0.0000 C   0  0  2  0  0  0
   15.6671    9.1168    0.0000 C   0  0  1  0  0  0
   15.6643    8.2867    0.0000 C   0  0  1  0  0  0
   17.1013    8.2816    0.0000 C   0  0
   17.1042    9.1119    0.0000 C   0  0
   16.3871    9.5321    0.0000 C   0  0  2  0  0  0
   15.6409   10.0008    0.0000 C   0  0
   16.3781   10.3391    0.0000 C   0  0  1  0  0  0
   17.0931   10.7451    0.0000 C   0  0
   17.7934   10.3374    0.0000 C   0  0
   18.4967   10.7400    0.0000 C   0  0
   19.1969   10.3326    0.0000 C   0  0
   19.9000   10.7351    0.0000 C   0  0
   19.1969    9.5132    0.0000 C   0  0
   13.5156    7.8678    0.0000 C   0  0  2  0  0  0
   13.5156    7.0423    0.0000 C   0  0
   14.2297    6.6309    0.0000 C   0  0
   14.9455    7.0423    0.0000 C   0  0
   12.8059    8.2775    0.0000 C   0  0
   12.0964    7.8678    0.0000 C   0  0
   12.0964    7.0484    0.0000 C   0  0  1  0  0  0
   12.8059    6.6388    0.0000 C   0  0
   13.5156    8.6872    0.0000 C   0  0
   11.3868    6.6388    0.0000 O   0  0
   15.7457   10.7369    0.0000 C   0  0
   10.6771    6.2292    0.0000 C   0  0
    9.9675    6.6388    0.0000 C   0  0
    9.2578    6.2292    0.0000 C   0  0
    8.5483    6.6388    0.0000 C   0  0
    7.8385    6.2292    0.0000 C   0  0
    7.1288    6.6388    0.0000 C   0  0
    6.4193    6.2292    0.0000 C   0  0
    5.7097    6.6388    0.0000 C   0  0
    5.0000    6.2292    0.0000 C   0  0
    5.0000    5.4097    0.0000 C   0  0
    5.7097    5.0000    0.0000 C   0  0
    6.4193    5.4097    0.0000 C   0  0
   10.6771    5.7171    0.0000 O   0  0
    7.2388    5.4097    0.0000 C   0  0
    7.9484    5.0000    0.0000 C   0  0
    8.6581    5.4097    0.0000 C   0  0
    9.3676    5.0000    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 29 41  2  0
 40 42  2  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020024

> <Synonyms>
LMST01020024

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020024

> <Canonical_Smiles>
CCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27450

> <Molecular_Formula>
C43H72O2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.55323

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
    9.1860    6.2536    0.0000 C   0  0
    9.8814    6.6551    0.0000 C   0  0
   10.5766    6.2536    0.0000 C   0  0
   11.2720    6.6551    0.0000 C   0  0
   11.2720    7.4579    0.0000 O   0  0
   12.7071    7.4516    0.0000 C   0  0
   12.7071    6.6489    0.0000 C   0  0  1  0  0  0
   13.3947    6.2431    0.0000 C   0  0
   13.3947    7.8486    0.0000 C   0  0
   14.0908    6.6489    0.0000 C   0  0
   14.7922    6.2459    0.0000 C   0  0
   15.4758    6.6236    0.0000 C   0  0
   14.0908    7.4516    0.0000 C   0  0  1  0  0  0
   15.4853    7.5145    0.0000 C   0  0  2  0  0  0
   15.4836    9.0829    0.0000 C   0  0
   14.7794    8.6725    0.0000 C   0  0
   14.7867    7.8597    0.0000 C   0  0  2  0  0  0
   16.1949    8.6804    0.0000 C   0  0  1  0  0  0
   16.1923    7.8671    0.0000 C   0  0  1  0  0  0
   17.6001    7.8621    0.0000 C   0  0
   17.6030    8.6757    0.0000 C   0  0
   16.9006    9.0873    0.0000 C   0  0  2  0  0  0
   12.0177    6.2552    0.0000 O   0  0
   14.0435    8.2455    0.0000 C   0  0
   16.1693    9.5466    0.0000 C   0  0
   16.9033    9.8813    0.0000 C   0  0  1  0  0  0
   17.5922   10.2758    0.0000 C   0  0
   16.0451   10.2144    0.0000 C   0  0
   18.2783    9.8763    0.0000 C   0  0
   18.9673   10.2709    0.0000 C   0  0
   19.6534    9.8716    0.0000 C   0  0
   20.3422   10.2660    0.0000 C   0  0
   19.6507    9.0778    0.0000 C   0  0
    6.3904    6.2536    0.0000 C   0  0
    5.6953    6.6550    0.0000 C   0  0
    5.0000    6.2536    0.0000 C   0  0
    5.0000    5.4508    0.0000 C   0  0
    5.6953    5.0494    0.0000 C   0  0
    6.3904    5.4508    0.0000 C   0  0
    7.1933    5.4508    0.0000 C   0  0
    7.8886    5.0494    0.0000 C   0  0
    8.5838    5.4508    0.0000 C   0  0
    8.4907    6.6550    0.0000 C   0  0
    7.7957    6.2536    0.0000 C   0  0
    7.1003    6.6550    0.0000 C   0  0
    9.3647    5.0000    0.0000 C   0  0
   10.1455    5.4508    0.0000 C   0  0
   10.9264    5.0000    0.0000 C   0  0
   11.7072    5.4508    0.0000 C   0  0
   12.4881    5.0000    0.0000 C   0  0
   13.2194    5.4368    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  2  0
  6  9  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
 13  9  1  0
 10 13  1  0
 10 11  2  0
 11 12  1  0
 17 13  1  0
 14 17  1  0
 14 19  1  0
 18 15  1  0
 15 16  1  0
 17 16  1  1
 18 19  1  0
 20 21  1  0
 22 21  1  1
 22 18  1  0
 19 20  1  1
  7 23  1  1
 13 24  1  1
 18 25  1  1
 22 26  1  0
 26 27  1  0
 26 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 14 12  1  6
  4 23  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 40  1  0
 42 41  1  0
 43  1  1  0
 44 43  1  0
 45 44  1  0
 34 45  1  0
 46 42  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020025

> <Synonyms>
LMST01020025

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020025

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27451

> <Molecular_Formula>
C49H86O2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.66278

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
   16.9932    6.2674    0.0000 C   0  0
   16.9932    5.4224    0.0000 C   0  0  1  0  0  0
   17.7250    5.0000    0.0000 C   0  0
   18.4567    5.4224    0.0000 C   0  0
   18.4567    6.2674    0.0000 C   0  0  2  0  0  0
   17.7250    6.6898    0.0000 C   0  0
   19.1884    5.0000    0.0000 C   0  0
   19.9201    5.4224    0.0000 C   0  0
   19.9201    6.2674    0.0000 C   0  0  2  0  0  0
   19.1884    6.6898    0.0000 C   0  0  2  0  0  0
   20.6518    6.6898    0.0000 C   0  0  1  0  0  0
   20.6518    7.5347    0.0000 C   0  0  1  0  0  0
   19.9201    7.9571    0.0000 C   0  0
   19.1884    7.5347    0.0000 C   0  0
   21.3839    8.7371    0.0000 C   0  0  1  0  0  0
   22.1083    9.1518    0.0000 C   0  0
   20.4816    9.0873    0.0000 C   0  0
   22.8299    8.7318    0.0000 C   0  0
   23.5541    9.1469    0.0000 C   0  0
   24.2757    8.7269    0.0000 C   0  0
   25.0000    9.1416    0.0000 C   0  0
   24.2727    7.8922    0.0000 C   0  0
   16.2468    5.0011    0.0000 O   0  0
   15.5156    5.4232    0.0000 C   0  0
   15.5156    6.2673    0.0000 O   0  0
   14.8584    5.0437    0.0000 C   0  0
   14.2013    5.4232    0.0000 C   0  0
   13.5440    5.0437    0.0000 C   0  0
   12.8868    5.4232    0.0000 C   0  0
   12.2297    5.0437    0.0000 C   0  0
   11.5723    5.4232    0.0000 C   0  0
   10.9151    5.0437    0.0000 C   0  0
   10.2579    5.4232    0.0000 C   0  0
    9.6007    5.0437    0.0000 C   0  0
    8.9434    5.4232    0.0000 C   0  0
    8.2862    5.0437    0.0000 C   0  0
    7.6290    5.4232    0.0000 C   0  0
    6.9718    5.0437    0.0000 C   0  0
    6.3146    5.4232    0.0000 C   0  0
    5.6573    5.0437    0.0000 C   0  0
    5.0000    5.4232    0.0000 C   0  0
   18.4567    6.9625    0.0000 C   0  0
   20.6518    8.2102    0.0000 C   0  0
   22.1152    6.6898    0.0000 C   0  0
   22.1152    7.5347    0.0000 C   0  0
   21.3835    7.9571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 15 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 24 23  1  0
 24 25  2  0
 26 24  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
  2 23  1  1
  5 42  1  1
 12 43  1  1
 44 45  1  0
 45 46  1  0
 46 12  1  0
 11 44  1  1
 15 46  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020026

> <Synonyms>
LMST01020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020026

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27452

> <Molecular_Formula>
C44H78O2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.60018

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
   15.7526    6.2762    0.0000 C   0  0
   15.7526    5.4254    0.0000 C   0  0  1  0  0  0
   16.4894    5.0000    0.0000 C   0  0
   17.2262    5.4254    0.0000 C   0  0
   17.2262    6.2762    0.0000 C   0  0  2  0  0  0
   16.4894    6.7015    0.0000 C   0  0
   17.9630    5.0000    0.0000 C   0  0
   18.6997    5.4254    0.0000 C   0  0
   18.6997    6.2762    0.0000 C   0  0  2  0  0  0
   17.9630    6.7015    0.0000 C   0  0  2  0  0  0
   19.4365    6.7015    0.0000 C   0  0  1  0  0  0
   19.4365    7.5522    0.0000 C   0  0  1  0  0  0
   18.6997    7.9776    0.0000 C   0  0
   17.9630    7.5522    0.0000 C   0  0
   20.1737    8.7630    0.0000 C   0  0  1  0  0  0
   20.9031    9.1806    0.0000 C   0  0
   19.2652    9.1156    0.0000 C   0  0
   21.6297    8.7577    0.0000 C   0  0
   22.3590    9.1756    0.0000 C   0  0
   23.0854    8.7527    0.0000 C   0  0
   23.8148    9.1703    0.0000 C   0  0
   23.0824    7.9123    0.0000 C   0  0
   15.0010    5.0011    0.0000 O   0  0
   14.2647    5.4262    0.0000 C   0  0
   14.2647    6.2761    0.0000 O   0  0
   13.6029    5.0440    0.0000 C   0  0
   12.9412    5.4262    0.0000 C   0  0
   12.2794    5.0440    0.0000 C   0  0
   11.6176    5.4262    0.0000 C   0  0
   10.9560    5.0440    0.0000 C   0  0
   10.2940    5.4262    0.0000 C   0  0
    9.6322    5.0440    0.0000 C   0  0
    8.9705    5.4262    0.0000 C   0  0
    8.3088    5.0440    0.0000 C   0  0
    7.6469    5.4262    0.0000 C   0  0
    6.9851    5.0440    0.0000 C   0  0
    6.3233    5.4262    0.0000 C   0  0
    5.6617    5.0440    0.0000 C   0  0
    5.0000    5.4262    0.0000 C   0  0
   17.2262    6.9761    0.0000 C   0  0
   19.4365    8.2325    0.0000 C   0  0
   20.9100    6.7015    0.0000 C   0  0
   20.9100    7.5522    0.0000 C   0  0
   20.1733    7.9776    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 15 16  1  0
 15 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 24 23  1  0
 24 25  2  0
 26 24  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
  2 23  1  1
  5 40  1  1
 12 41  1  1
 42 43  1  0
 43 44  1  0
 44 12  1  0
 11 42  1  1
 15 44  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020027

> <Synonyms>
LMST01020027

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020027

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <MMDid>
27453

> <Molecular_Formula>
C42H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.56888

$$$$

  SciTegic01210910592D

 50 53  0  0  0  0            999 V2000
   14.9943    7.8819    0.0000 C   0  0  2  0  0  0
   14.9898    9.5498    0.0000 C   0  0
   14.2884    9.1288    0.0000 C   0  0
   14.2750    8.2952    0.0000 C   0  0  2  0  0  0
   15.7195    9.1370    0.0000 C   0  0  1  0  0  0
   15.7166    8.3028    0.0000 C   0  0  1  0  0  0
   17.1607    8.2977    0.0000 C   0  0
   17.1636    9.1320    0.0000 C   0  0
   16.4430    9.5543    0.0000 C   0  0  2  0  0  0
   15.6931   10.0254    0.0000 C   0  0
   16.4341   10.3654    0.0000 C   0  0  1  0  0  0
   17.1525   10.7733    0.0000 C   0  0
   17.8563   10.3637    0.0000 C   0  0
   18.5629   10.7682    0.0000 C   0  0
   19.2666   10.3588    0.0000 C   0  0
   19.9732   10.7633    0.0000 C   0  0
   19.2666    9.5353    0.0000 C   0  0
   13.5574    7.8819    0.0000 C   0  0  2  0  0  0
   13.5574    7.0524    0.0000 C   0  0
   14.2750    6.6390    0.0000 C   0  0
   14.9943    7.0524    0.0000 C   0  0
   12.8442    8.2936    0.0000 C   0  0
   12.1313    7.8819    0.0000 C   0  0
   12.1313    7.0585    0.0000 C   0  0  1  0  0  0
   12.8442    6.6469    0.0000 C   0  0
   13.5574    8.7052    0.0000 C   0  0
   11.4181    6.6469    0.0000 O   0  0
   15.7984   10.7651    0.0000 C   0  0
   10.7050    6.2351    0.0000 C   0  0
    9.9920    6.6469    0.0000 C   0  0
    9.2788    6.2351    0.0000 C   0  0
    8.5657    6.6469    0.0000 C   0  0
    7.8525    6.2351    0.0000 C   0  0
    7.1394    6.6469    0.0000 C   0  0
    6.4263    6.2351    0.0000 C   0  0
    5.7131    6.6469    0.0000 C   0  0
    5.0000    6.2351    0.0000 C   0  0
    5.0000    5.4117    0.0000 C   0  0
    5.7131    5.0000    0.0000 C   0  0
    6.4263    5.4117    0.0000 C   0  0
   10.7050    5.7206    0.0000 O   0  0
    7.2498    5.4117    0.0000 C   0  0
    7.9629    5.0000    0.0000 C   0  0
    8.6760    5.4117    0.0000 C   0  0
    9.3891    5.0000    0.0000 C   0  0
   10.1023    5.4117    0.0000 C   0  0
   10.8153    5.0000    0.0000 C   0  0
    7.7837    5.7200    0.0000 N   0  3
    8.4968    5.3083    0.0000 O   0  0
    7.7837    6.5435    0.0000 O   0  5
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 37 38  2  0
 39 38  1  0
 40 39  1  0
 29 41  2  0
 40 42  2  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 42 48  1  0
 48 49  2  0
 48 50  1  0
M  CHG  2  48   1  50  -1
M  STY  1   1 SUP
M  SAL   1  3  48  49  50
M  SBL   1  1  51
M  SMT   1 NO2
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020028

> <Synonyms>
LMST01020028

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020028

> <Canonical_Smiles>
CCCCC\C(=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C)\[N+](=O)[O-]

> <MMDid>
27454

> <Molecular_Formula>
C45H75NO4

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
693.569609

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
   11.4755    6.4950    0.0000 C   0  0
   12.0638    6.1553    0.0000 C   0  0
   12.6519    6.4950    0.0000 C   0  0
   13.2401    6.1553    0.0000 C   0  0
   13.8826    6.5174    0.0000 C   0  0
   13.8826    7.3727    0.0000 O   0  0
   15.4116    7.3661    0.0000 C   0  0
   15.4116    6.5107    0.0000 C   0  0  1  0  0  0
   16.1440    6.0785    0.0000 C   0  0
   16.1440    7.7890    0.0000 C   0  0
   16.8857    6.5107    0.0000 C   0  0
   17.6331    6.0816    0.0000 C   0  0
   18.3613    6.4839    0.0000 C   0  0
   16.8857    7.3661    0.0000 C   0  0  1  0  0  0
   18.3712    7.4329    0.0000 C   0  0  2  0  0  0
   18.3694    9.1039    0.0000 C   0  0
   17.6193    8.6667    0.0000 C   0  0
   17.6270    7.8008    0.0000 C   0  0  2  0  0  0
   19.1274    8.6752    0.0000 C   0  0  1  0  0  0
   19.1244    7.8087    0.0000 C   0  0  1  0  0  0
   20.6243    7.8034    0.0000 C   0  0
   20.6273    8.6700    0.0000 C   0  0
   19.8790    9.1087    0.0000 C   0  0  2  0  0  0
   14.6770    6.0915    0.0000 O   0  0
   16.8353    8.2118    0.0000 C   0  0
   19.0999    9.5979    0.0000 C   0  0
   19.8818    9.9544    0.0000 C   0  0  1  0  0  0
   20.6159   10.3747    0.0000 C   0  0
   18.9676   10.3093    0.0000 C   0  0
   21.3468    9.9492    0.0000 C   0  0
   22.0807   10.3695    0.0000 C   0  0
   22.8117    9.9442    0.0000 C   0  0
   23.5456   10.3643    0.0000 C   0  0
   22.8087    9.0984    0.0000 C   0  0
   10.8649    6.1424    0.0000 C   0  0
    9.5457    6.1424    0.0000 C   0  0
    9.5457    5.3808    0.0000 C   0  0
   10.2053    5.0000    0.0000 C   0  0
   10.8649    5.3808    0.0000 C   0  0
    8.8863    6.5232    0.0000 C   0  0
    8.2267    6.1424    0.0000 C   0  0
    8.2267    5.3808    0.0000 C   0  0
    6.9077    6.1424    0.0000 C   0  0
    6.9077    5.3808    0.0000 C   0  0
    7.5673    5.0000    0.0000 C   0  0
    6.2481    6.5232    0.0000 C   0  0
    5.5887    6.1424    0.0000 C   0  0
    5.5887    5.3808    0.0000 C   0  0
    5.0000    5.0410    0.0000 C   0  0
    8.8863    7.1569    0.0000 O   0  0
    9.3660    7.6366    0.0000 O   0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  7 10  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 14 10  1  0
 11 14  1  0
 11 12  2  0
 12 13  1  0
 18 14  1  0
 15 18  1  0
 15 20  1  0
 19 16  1  0
 16 17  1  0
 18 17  1  1
 19 20  1  0
 21 22  1  0
 23 22  1  1
 23 19  1  0
 20 21  1  1
  8 24  1  1
 14 25  1  1
 19 26  1  1
 23 27  1  0
 27 28  1  0
 27 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 15 13  1  6
  5 24  1  0
  1 35  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
 36 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 44 45  2  0
 45 42  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 40 50  1  0
 50 51  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01020029

> <Synonyms>
LMST01020029

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01020029

> <Canonical_Smiles>
CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C)OO

> <MMDid>
27455

> <Molecular_Formula>
C47H76O4

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.57436

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    7.9121    6.2642    0.0000 C   0  0  2  0  0  0
    7.9075    7.9607    0.0000 C   0  0
    7.1731    7.5324    0.0000 C   0  0
    7.1805    6.6846    0.0000 C   0  0  2  0  0  0
    8.6497    7.5409    0.0000 C   0  0  1  0  0  0
    8.6467    6.6923    0.0000 C   0  0  1  0  0  0
   10.1156    6.6871    0.0000 C   0  0
   10.1185    7.5358    0.0000 C   0  0
    9.3856    7.9652    0.0000 C   0  0  2  0  0  0
    8.6497    8.3721    0.0000 C   0  0
    9.3765    8.7902    0.0000 C   0  0  1  0  0  0
   10.1072    9.2050    0.0000 C   0  0
   10.8229    8.7885    0.0000 C   0  0
   11.5417    9.1999    0.0000 C   0  0  1  0  0  0
   12.2575    8.7835    0.0000 C   0  0
   12.9761    9.1950    0.0000 C   0  0
   12.2575    7.9459    0.0000 C   0  0
    6.4505    6.2642    0.0000 C   0  0  2  0  0  0
    6.4505    5.4204    0.0000 C   0  0
    7.1805    5.0000    0.0000 C   0  0
    7.9121    5.4204    0.0000 C   0  0
    5.7253    6.6830    0.0000 C   0  0
    5.0000    6.2642    0.0000 C   0  0
    5.0000    5.4268    0.0000 C   0  0
    5.7253    5.0081    0.0000 C   0  0
    6.4505    6.9882    0.0000 C   0  0
    8.7300    9.1969    0.0000 C   0  0
   11.5417    9.7626    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 27  1  6
 14 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030000

> <Synonyms>
LMST01030000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030000

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27456

> <Molecular_Formula>
C28H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.39125

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    7.9305    6.2722    0.0000 C   0  0  2  0  0  0
    7.9258    7.9793    0.0000 C   0  0
    7.1868    7.5484    0.0000 C   0  0
    7.1942    6.6953    0.0000 C   0  0  2  0  0  0
    8.6727    7.5569    0.0000 C   0  0  1  0  0  0
    8.6697    6.7029    0.0000 C   0  0  1  0  0  0
   10.1478    6.6977    0.0000 C   0  0
   10.1507    7.5518    0.0000 C   0  0
    9.4132    7.9839    0.0000 C   0  0  2  0  0  0
    8.6727    8.2995    0.0000 C   0  0
    9.4041    8.8141    0.0000 C   0  0  1  0  0  0
   10.1394    9.2315    0.0000 C   0  0
   10.8596    8.8123    0.0000 C   0  0
   11.5829    9.2264    0.0000 C   0  0  2  0  0  0
   12.3033    8.8073    0.0000 C   0  0
   13.0264    9.2214    0.0000 C   0  0
   12.3033    7.9645    0.0000 C   0  0
    6.4597    6.2722    0.0000 C   0  0  2  0  0  0
    6.4597    5.4230    0.0000 C   0  0
    7.1942    5.0000    0.0000 C   0  0
    7.9305    5.4230    0.0000 C   0  0
    5.7298    6.6936    0.0000 C   0  0
    5.0000    6.2722    0.0000 C   0  0
    5.0000    5.4295    0.0000 C   0  0
    5.7298    5.0082    0.0000 C   0  0
    6.4597    6.9126    0.0000 C   0  0
    8.7535    9.2233    0.0000 C   0  0
   11.5829    9.7926    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 27  1  6
 14 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030001

> <Synonyms>
LMST01030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030001

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27457

> <Molecular_Formula>
C28H50

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.39125

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3496    6.9664    0.0000 C   0  0
    5.5628    6.5120    0.0000 C   0  0
    5.5628    5.6036    0.0000 C   0  0  1  0  0  0
    6.3496    5.1492    0.0000 C   0  0
    7.1364    5.6036    0.0000 C   0  0  2  0  0  0
    7.9232    5.1492    0.0000 C   0  0
    8.7101    5.6036    0.0000 C   0  0
    8.7101    6.5120    0.0000 C   0  0
    7.9232    6.9664    0.0000 C   0  0  1  0  0  0
    7.1364    6.5120    0.0000 C   0  0  1  0  0  0
    7.9232    7.8749    0.0000 C   0  0
    8.7101    8.3292    0.0000 C   0  0
    9.4968    7.8749    0.0000 C   0  0  1  0  0  0
    9.4968    6.9664    0.0000 C   0  0  1  0  0  0
   11.0705    6.9664    0.0000 C   0  0
   11.0705    7.8749    0.0000 C   0  0
   10.2837    8.3292    0.0000 C   0  0  2  0  0  0
    9.4968    8.5791    0.0000 C   0  0
    7.1364    7.1482    0.0000 C   0  0
   10.2837    9.0560    0.0000 C   0  0  2  0  0  0
    9.5438    9.2542    0.0000 C   0  0
   10.9132    9.4194    0.0000 C   0  0
   11.5426    9.0560    0.0000 C   0  0
   12.1721    9.4194    0.0000 C   0  0  1  0  0  0
   12.8014    9.0560    0.0000 C   0  0
   13.4309    9.4194    0.0000 C   0  0
   12.8014    8.4424    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
   12.1706    9.9415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030094

> <Synonyms>
LMST01030094

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030094

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27458

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3422    6.8072    0.0000 C   0  0
    5.5597    6.3553    0.0000 C   0  0
    5.5597    5.4519    0.0000 C   0  0  1  0  0  0
    6.3422    5.0000    0.0000 C   0  0
    7.1247    5.4519    0.0000 C   0  0
    7.9071    5.0000    0.0000 C   0  0
    8.6897    5.4519    0.0000 C   0  0
    8.6897    6.3553    0.0000 C   0  0  2  0  0  0
    7.9071    6.8072    0.0000 C   0  0  1  0  0  0
    7.1247    6.3553    0.0000 C   0  0  1  0  0  0
    7.9071    7.7107    0.0000 C   0  0
    8.6897    8.1625    0.0000 C   0  0
    9.4721    7.7107    0.0000 C   0  0  1  0  0  0
    9.4721    6.8072    0.0000 C   0  0  1  0  0  0
   11.0371    6.8072    0.0000 C   0  0
   11.0371    7.7107    0.0000 C   0  0
   10.2547    8.1625    0.0000 C   0  0  2  0  0  0
    9.4721    8.4110    0.0000 C   0  0
    7.1247    6.9880    0.0000 C   0  0
   10.2547    8.8853    0.0000 C   0  0  2  0  0  0
    9.5189    9.0824    0.0000 C   0  0
   10.8806    9.2467    0.0000 C   0  0
   11.5066    8.8853    0.0000 C   0  0
   12.1326    9.2467    0.0000 C   0  0  1  0  0  0
   12.7585    8.8853    0.0000 C   0  0
   13.3846    9.2467    0.0000 C   0  0
   12.7585    8.2751    0.0000 C   0  0
    5.0000    5.1288    0.0000 O   0  0
   12.1312    9.7659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030096

> <Synonyms>
LMST01030096

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030096

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27459

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3422    6.8072    0.0000 C   0  0
    5.5597    6.3553    0.0000 C   0  0
    5.5597    5.4519    0.0000 C   0  0  1  0  0  0
    6.3422    5.0000    0.0000 C   0  0
    7.1247    5.4519    0.0000 C   0  0
    7.9071    5.0000    0.0000 C   0  0
    8.6897    5.4519    0.0000 C   0  0
    8.6897    6.3553    0.0000 C   0  0  2  0  0  0
    7.9071    6.8072    0.0000 C   0  0  1  0  0  0
    7.1247    6.3553    0.0000 C   0  0  1  0  0  0
    7.9071    7.7107    0.0000 C   0  0
    8.6897    8.1625    0.0000 C   0  0
    9.4721    7.7107    0.0000 C   0  0  1  0  0  0
    9.4721    6.8072    0.0000 C   0  0  1  0  0  0
   11.0371    6.8072    0.0000 C   0  0
   11.0371    7.7107    0.0000 C   0  0
   10.2547    8.1625    0.0000 C   0  0  2  0  0  0
    9.4721    8.4110    0.0000 C   0  0
    7.1247    6.9880    0.0000 C   0  0
   10.2547    8.8853    0.0000 C   0  0  2  0  0  0
    9.5189    9.0824    0.0000 C   0  0
   10.8806    9.2467    0.0000 C   0  0
   11.5066    8.8853    0.0000 C   0  0
   12.1326    9.2467    0.0000 C   0  0
   12.7585    8.8853    0.0000 C   0  0
   13.3846    9.2467    0.0000 C   0  0
   12.7585    8.2751    0.0000 C   0  0
    5.0000    5.1288    0.0000 O   0  0
   12.1312    9.7659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030099

> <Synonyms>
LMST01030099

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030099

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27460

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3610    7.4000    0.0000 C   0  0
    5.5676    6.9418    0.0000 C   0  0
    5.5676    6.0256    0.0000 C   0  0  1  0  0  0
    6.3610    5.5675    0.0000 C   0  0  2  0  0  0
    7.1544    6.0256    0.0000 C   0  0  2  0  0  0
    7.9479    5.5675    0.0000 C   0  0
    8.7414    6.0256    0.0000 C   0  0
    8.7414    6.9418    0.0000 C   0  0
    7.9479    7.4000    0.0000 C   0  0  1  0  0  0
    7.1544    6.9418    0.0000 C   0  0  1  0  0  0
    7.9479    8.3161    0.0000 C   0  0
    8.7414    8.7743    0.0000 C   0  0
    9.5348    8.3161    0.0000 C   0  0  1  0  0  0
    9.5348    7.4000    0.0000 C   0  0  1  0  0  0
   11.1217    7.4000    0.0000 C   0  0
   11.1217    8.3161    0.0000 C   0  0
   10.3283    8.7743    0.0000 C   0  0  2  0  0  0
    9.5348    9.0263    0.0000 C   0  0
    7.1544    7.5833    0.0000 C   0  0
   10.3283    9.5072    0.0000 C   0  0  2  0  0  0
    9.5822    9.7071    0.0000 C   0  0
   10.9631    9.8737    0.0000 C   0  0
   11.5978    9.5072    0.0000 C   0  0
   12.2326    9.8737    0.0000 C   0  0
   12.8672    9.5072    0.0000 C   0  0
   13.5021    9.8737    0.0000 C   0  0
   12.8672    8.8885    0.0000 C   0  0
    5.0000    5.6980    0.0000 O   0  0
    6.3610    5.0000    0.0000 C   0  0
   12.2311   10.4002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  4 29  1  6
 24 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030100

> <Synonyms>
LMST01030100

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030100

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27461

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3519    6.9697    0.0000 C   0  0
    5.5638    6.5146    0.0000 C   0  0
    5.5638    5.6046    0.0000 C   0  0  1  0  0  0
    6.3519    5.1495    0.0000 C   0  0
    7.1400    5.6046    0.0000 C   0  0  2  0  0  0
    7.9281    5.1495    0.0000 C   0  0
    8.7164    5.6046    0.0000 C   0  0
    8.7164    6.5146    0.0000 C   0  0  2  0  0  0
    7.9281    6.9697    0.0000 C   0  0  1  0  0  0
    7.1400    6.5146    0.0000 C   0  0  1  0  0  0
    7.9281    7.8797    0.0000 C   0  0
    8.7164    8.3348    0.0000 C   0  0
    9.5044    7.8797    0.0000 C   0  0  1  0  0  0
    9.5044    6.9697    0.0000 C   0  0  1  0  0  0
   11.0807    6.9697    0.0000 C   0  0
   11.0807    7.8797    0.0000 C   0  0
   10.2926    8.3348    0.0000 C   0  0  2  0  0  0
    9.5044    8.5851    0.0000 C   0  0
    7.1400    7.1518    0.0000 C   0  0
   10.2926    9.0628    0.0000 C   0  0  2  0  0  0
    9.5515    9.2614    0.0000 C   0  0
   10.9231    9.4268    0.0000 C   0  0
   11.5536    9.0628    0.0000 C   0  0
   12.1841    9.4268    0.0000 C   0  0  1  0  0  0
   12.8145    9.0628    0.0000 C   0  0
   13.4451    9.4268    0.0000 C   0  0
   12.8145    8.4482    0.0000 C   0  0
    5.0000    5.2792    0.0000 O   0  0
   12.1827    9.9498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030102

> <Synonyms>
LMST01030102

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030102

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27462

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3519    6.9697    0.0000 C   0  0
    5.5638    6.5146    0.0000 C   0  0
    5.5638    5.6046    0.0000 C   0  0  1  0  0  0
    6.3519    5.1495    0.0000 C   0  0
    7.1400    5.6046    0.0000 C   0  0  2  0  0  0
    7.9281    5.1495    0.0000 C   0  0
    8.7164    5.6046    0.0000 C   0  0
    8.7164    6.5146    0.0000 C   0  0  2  0  0  0
    7.9281    6.9697    0.0000 C   0  0  1  0  0  0
    7.1400    6.5146    0.0000 C   0  0  1  0  0  0
    7.9281    7.8797    0.0000 C   0  0
    8.7164    8.3348    0.0000 C   0  0
    9.5044    7.8797    0.0000 C   0  0  1  0  0  0
    9.5044    6.9697    0.0000 C   0  0  1  0  0  0
   11.0807    6.9697    0.0000 C   0  0
   11.0807    7.8797    0.0000 C   0  0
   10.2926    8.3348    0.0000 C   0  0  2  0  0  0
    9.5044    8.5851    0.0000 C   0  0
    7.1400    7.1518    0.0000 C   0  0
   10.2926    9.0628    0.0000 C   0  0  2  0  0  0
    9.5515    9.2614    0.0000 C   0  0
   10.9231    9.4268    0.0000 C   0  0
   11.5536    9.0628    0.0000 C   0  0
   12.1841    9.4268    0.0000 C   0  0  2  0  0  0
   12.8145    9.0628    0.0000 C   0  0
   13.4451    9.4268    0.0000 C   0  0
   12.8145    8.4482    0.0000 C   0  0
    5.0000    5.2792    0.0000 O   0  0
   12.1827    9.9498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030103

> <Synonyms>
LMST01030103

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030103

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27463

> <Molecular_Formula>
C28H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3439    6.8095    0.0000 C   0  0
    5.5604    6.3570    0.0000 C   0  0
    5.5604    5.4524    0.0000 C   0  0  1  0  0  0
    6.3439    5.0000    0.0000 C   0  0
    7.1273    5.4524    0.0000 C   0  0
    7.9108    5.0000    0.0000 C   0  0
    8.6943    5.4524    0.0000 C   0  0
    8.6943    6.3570    0.0000 C   0  0  2  0  0  0
    7.9108    6.8095    0.0000 C   0  0  1  0  0  0
    7.1273    6.3570    0.0000 C   0  0  1  0  0  0
    7.9108    7.7141    0.0000 C   0  0
    8.6943    8.1665    0.0000 C   0  0
    9.4777    7.7141    0.0000 C   0  0  1  0  0  0
    9.4777    6.8095    0.0000 C   0  0  1  0  0  0
   11.0447    6.8095    0.0000 C   0  0
   11.0447    7.7141    0.0000 C   0  0
   10.2612    8.1665    0.0000 C   0  0  2  0  0  0
    9.4777    8.4153    0.0000 C   0  0
    7.1273    6.9905    0.0000 C   0  0
   10.2612    8.8902    0.0000 C   0  0  2  0  0  0
    9.5245    9.0876    0.0000 C   0  0
   10.8880    9.2520    0.0000 C   0  0
   11.5148    8.8902    0.0000 C   0  0
   12.1415    9.2520    0.0000 C   0  0
   12.7682    8.8902    0.0000 C   0  0
   13.3951    9.2520    0.0000 C   0  0
   12.7682    8.2792    0.0000 C   0  0
    5.0000    5.1289    0.0000 O   0  0
   12.1401    9.7719    0.0000 C   0  0
   13.3965    8.4166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  2  0
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030104

> <Synonyms>
LMST01030104

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030104

> <Canonical_Smiles>
C[C@H](CCC(=C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27464

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3496    6.9664    0.0000 C   0  0
    5.5628    6.5120    0.0000 C   0  0
    5.5628    5.6036    0.0000 C   0  0  1  0  0  0
    6.3496    5.1492    0.0000 C   0  0
    7.1364    5.6036    0.0000 C   0  0  2  0  0  0
    7.9232    5.1492    0.0000 C   0  0
    8.7101    5.6036    0.0000 C   0  0
    8.7101    6.5120    0.0000 C   0  0
    7.9232    6.9664    0.0000 C   0  0  1  0  0  0
    7.1364    6.5120    0.0000 C   0  0  1  0  0  0
    7.9232    7.8749    0.0000 C   0  0
    8.7101    8.3292    0.0000 C   0  0
    9.4968    7.8749    0.0000 C   0  0  1  0  0  0
    9.4968    6.9664    0.0000 C   0  0  1  0  0  0
   11.0705    6.9664    0.0000 C   0  0
   11.0705    7.8749    0.0000 C   0  0
   10.2837    8.3292    0.0000 C   0  0  2  0  0  0
    9.4968    8.5791    0.0000 C   0  0
    7.1364    7.1482    0.0000 C   0  0
   10.2837    9.0560    0.0000 C   0  0  2  0  0  0
    9.5438    9.2542    0.0000 C   0  0
   10.9132    9.4194    0.0000 C   0  0
   11.5426    9.0560    0.0000 C   0  0
   12.1721    9.4194    0.0000 C   0  0  1  0  0  0
   12.8014    9.0560    0.0000 C   0  0
   13.4309    9.4194    0.0000 C   0  0
   12.8014    8.4424    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
   12.1706    9.9415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030105

> <Synonyms>
LMST01030105

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030105

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27465

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3607    7.3993    0.0000 C   0  0
    5.5674    6.9413    0.0000 C   0  0
    5.5674    6.0254    0.0000 C   0  0  1  0  0  0
    6.3607    5.5673    0.0000 C   0  0  2  0  0  0
    7.1539    6.0254    0.0000 C   0  0  2  0  0  0
    7.9471    5.5673    0.0000 C   0  0
    8.7405    6.0254    0.0000 C   0  0
    8.7405    6.9413    0.0000 C   0  0  2  0  0  0
    7.9471    7.3993    0.0000 C   0  0
    7.1539    6.9413    0.0000 C   0  0  1  0  0  0
    7.9471    8.3153    0.0000 C   0  0
    8.7405    8.7733    0.0000 C   0  0
    9.5336    8.3153    0.0000 C   0  0  1  0  0  0
    9.5336    7.3993    0.0000 C   0  0  1  0  0  0
   11.1202    7.3993    0.0000 C   0  0
   11.1202    8.3153    0.0000 C   0  0
   10.3269    8.7733    0.0000 C   0  0  2  0  0  0
    9.5336    9.0252    0.0000 C   0  0
    7.1539    7.5826    0.0000 C   0  0
   10.3269    9.5061    0.0000 C   0  0  2  0  0  0
    9.5810    9.7059    0.0000 C   0  0
   10.9615    9.8724    0.0000 C   0  0
   11.5961    9.5061    0.0000 C   0  0
   12.2307    9.8724    0.0000 C   0  0
   12.8652    9.5061    0.0000 C   0  0
   13.4999    9.8724    0.0000 C   0  0
   12.8652    8.8875    0.0000 C   0  0
    5.0000    5.6979    0.0000 O   0  0
    6.3607    5.0000    0.0000 C   0  0
    9.5336    6.6886    0.0000 C   0  0
   12.2292   10.3988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  4 29  1  6
 14 30  1  6
 24 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030106

> <Synonyms>
LMST01030106

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030106

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
27466

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3586    7.3957    0.0000 C   0  0
    5.5666    6.9383    0.0000 C   0  0
    5.5666    6.0238    0.0000 C   0  0  1  0  0  0
    6.3586    5.5665    0.0000 C   0  0  2  0  0  0
    7.1506    6.0238    0.0000 C   0  0  2  0  0  0
    7.9427    5.5665    0.0000 C   0  0
    8.7348    6.0238    0.0000 C   0  0
    8.7348    6.9383    0.0000 C   0  0
    7.9427    7.3957    0.0000 C   0  0
    7.1506    6.9383    0.0000 C   0  0  1  0  0  0
    7.9427    8.3102    0.0000 C   0  0
    8.7348    8.7676    0.0000 C   0  0
    9.5267    8.3102    0.0000 C   0  0  1  0  0  0
    9.5267    7.3957    0.0000 C   0  0  1  0  0  0
   11.1109    7.3957    0.0000 C   0  0
   11.1109    8.3102    0.0000 C   0  0
   10.3189    8.7676    0.0000 C   0  0  2  0  0  0
    9.5267    9.0191    0.0000 C   0  0
    7.1506    7.5787    0.0000 C   0  0
   10.3189    9.4992    0.0000 C   0  0  2  0  0  0
    9.5740    9.6988    0.0000 C   0  0
   10.9525    9.8650    0.0000 C   0  0
   11.5861    9.4992    0.0000 C   0  0
   12.2197    9.8650    0.0000 C   0  0
   12.8532    9.4992    0.0000 C   0  0
   13.4870    9.8650    0.0000 C   0  0
   12.8532    8.8816    0.0000 C   0  0
    5.0000    5.6968    0.0000 O   0  0
    6.3586    5.0000    0.0000 C   0  0
    9.5267    6.6860    0.0000 C   0  0
   12.2183   10.3906    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  4 29  1  6
 14 30  1  6
 24 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030107

> <Synonyms>
LMST01030107

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030107

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
27467

> <Molecular_Formula>
C30H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3615    6.9837    0.0000 C   0  0
    5.5678    6.5253    0.0000 C   0  0
    5.5678    5.6089    0.0000 C   0  0  1  0  0  0
    6.3615    5.1505    0.0000 C   0  0
    7.1552    5.6089    0.0000 C   0  0  2  0  0  0
    7.9489    5.1505    0.0000 C   0  0
    8.7427    5.6089    0.0000 C   0  0
    8.7427    6.5253    0.0000 C   0  0  2  0  0  0
    7.9489    6.9837    0.0000 C   0  0  1  0  0  0
    7.1552    6.5253    0.0000 C   0  0  1  0  0  0
    7.9489    7.9001    0.0000 C   0  0
    8.7427    8.3585    0.0000 C   0  0
    9.5363    7.9001    0.0000 C   0  0  1  0  0  0
    9.5363    6.9837    0.0000 C   0  0  1  0  0  0
   11.1239    6.9837    0.0000 C   0  0
   11.1239    7.9001    0.0000 C   0  0
   10.3302    8.3585    0.0000 C   0  0  2  0  0  0
    9.5363    8.6105    0.0000 C   0  0
    7.1552    7.1671    0.0000 C   0  0
   10.3302    9.0917    0.0000 C   0  0  2  0  0  0
    9.5838    9.2916    0.0000 C   0  0
   10.9651    9.4582    0.0000 C   0  0
   11.6001    9.0917    0.0000 C   0  0
   12.2351    9.4582    0.0000 C   0  0  2  0  0  0
   12.8699    9.0917    0.0000 C   0  0
   13.5050    9.4582    0.0000 C   0  0
   12.8699    8.4727    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
   12.2336    9.9849    0.0000 C   0  0
   12.5860   10.4737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030108

> <Synonyms>
LMST01030108

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030108

> <Canonical_Smiles>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27468

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3422    6.8072    0.0000 C   0  0
    5.5597    6.3553    0.0000 C   0  0
    5.5597    5.4519    0.0000 C   0  0  1  0  0  0
    6.3422    5.0000    0.0000 C   0  0
    7.1247    5.4519    0.0000 C   0  0
    7.9071    5.0000    0.0000 C   0  0
    8.6897    5.4519    0.0000 C   0  0
    8.6897    6.3553    0.0000 C   0  0  2  0  0  0
    7.9071    6.8072    0.0000 C   0  0  1  0  0  0
    7.1247    6.3553    0.0000 C   0  0  1  0  0  0
    7.9071    7.7107    0.0000 C   0  0
    8.6897    8.1625    0.0000 C   0  0
    9.4721    7.7107    0.0000 C   0  0  1  0  0  0
    9.4721    6.8072    0.0000 C   0  0  1  0  0  0
   11.0371    6.8072    0.0000 C   0  0
   11.0371    7.7107    0.0000 C   0  0
   10.2547    8.1625    0.0000 C   0  0  2  0  0  0
    9.4721    8.4110    0.0000 C   0  0
    7.1247    6.9880    0.0000 C   0  0
   10.2547    8.8853    0.0000 C   0  0  2  0  0  0
    9.5189    9.0824    0.0000 C   0  0
   10.8806    9.2467    0.0000 C   0  0
   11.5066    8.8853    0.0000 C   0  0
   12.1326    9.2467    0.0000 C   0  0
   12.7585    8.8853    0.0000 C   0  0
   13.3846    9.2467    0.0000 C   0  0
   12.7585    8.2751    0.0000 C   0  0
    5.0000    5.1288    0.0000 O   0  0
   12.1312    9.7659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030109

> <Synonyms>
LMST01030109

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030109

> <Canonical_Smiles>
CC(C)\C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)\C

> <MMDid>
27469

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3422    6.8072    0.0000 C   0  0
    5.5597    6.3553    0.0000 C   0  0
    5.5597    5.4519    0.0000 C   0  0  1  0  0  0
    6.3422    5.0000    0.0000 C   0  0
    7.1247    5.4519    0.0000 C   0  0
    7.9071    5.0000    0.0000 C   0  0
    8.6897    5.4519    0.0000 C   0  0
    8.6897    6.3553    0.0000 C   0  0  2  0  0  0
    7.9071    6.8072    0.0000 C   0  0  1  0  0  0
    7.1247    6.3553    0.0000 C   0  0  1  0  0  0
    7.9071    7.7107    0.0000 C   0  0
    8.6897    8.1625    0.0000 C   0  0
    9.4721    7.7107    0.0000 C   0  0  1  0  0  0
    9.4721    6.8072    0.0000 C   0  0  1  0  0  0
   11.0371    6.8072    0.0000 C   0  0
   11.0371    7.7107    0.0000 C   0  0
   10.2547    8.1625    0.0000 C   0  0  2  0  0  0
    9.4721    8.4110    0.0000 C   0  0
    7.1247    6.9880    0.0000 C   0  0
   10.2547    8.8853    0.0000 C   0  0  2  0  0  0
    9.5189    9.0824    0.0000 C   0  0
   10.8806    9.2467    0.0000 C   0  0
   11.5066    8.8853    0.0000 C   0  0
   12.1326    9.2467    0.0000 C   0  0
   12.7585    8.8853    0.0000 C   0  0
   13.3846    9.2467    0.0000 C   0  0
   12.7585    8.2751    0.0000 C   0  0
    5.0000    5.1288    0.0000 O   0  0
   12.1312    9.7659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030110

> <Synonyms>
LMST01030110

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030110

> <Canonical_Smiles>
C[C@H](CCC(=C(C)C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27470

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3422    6.8072    0.0000 C   0  0
    5.5597    6.3553    0.0000 C   0  0
    5.5597    5.4519    0.0000 C   0  0  1  0  0  0
    6.3422    5.0000    0.0000 C   0  0
    7.1247    5.4519    0.0000 C   0  0
    7.9071    5.0000    0.0000 C   0  0
    8.6897    5.4519    0.0000 C   0  0
    8.6897    6.3553    0.0000 C   0  0  2  0  0  0
    7.9071    6.8072    0.0000 C   0  0  1  0  0  0
    7.1247    6.3553    0.0000 C   0  0  1  0  0  0
    7.9071    7.7107    0.0000 C   0  0
    8.6897    8.1625    0.0000 C   0  0
    9.4721    7.7107    0.0000 C   0  0  1  0  0  0
    9.4721    6.8072    0.0000 C   0  0  1  0  0  0
   11.0371    6.8072    0.0000 C   0  0
   11.0371    7.7107    0.0000 C   0  0
   10.2547    8.1625    0.0000 C   0  0  2  0  0  0
    9.4721    8.4110    0.0000 C   0  0
    7.1247    6.9880    0.0000 C   0  0
   10.2547    8.8853    0.0000 C   0  0  2  0  0  0
    9.5189    9.0824    0.0000 C   0  0
   10.8806    9.2467    0.0000 C   0  0
   11.5066    8.8853    0.0000 C   0  0
   12.1326    9.2467    0.0000 C   0  0  2  0  0  0
   12.7585    8.8853    0.0000 C   0  0
   13.3846    9.2467    0.0000 C   0  0
   12.7585    8.2751    0.0000 C   0  0
    5.0000    5.1288    0.0000 O   0  0
   12.1312    9.7659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030111

> <Synonyms>
LMST01030111

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030111

> <Canonical_Smiles>
C[C@H](CC[C@@H](C)C(=C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27471

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3511    6.9686    0.0000 C   0  0
    5.5634    6.5137    0.0000 C   0  0
    5.5634    5.6042    0.0000 C   0  0  1  0  0  0
    6.3511    5.1494    0.0000 C   0  0
    7.1388    5.6042    0.0000 C   0  0  2  0  0  0
    7.9265    5.1494    0.0000 C   0  0
    8.7143    5.6042    0.0000 C   0  0
    8.7143    6.5137    0.0000 C   0  0
    7.9265    6.9686    0.0000 C   0  0  1  0  0  0
    7.1388    6.5137    0.0000 C   0  0  1  0  0  0
    7.9265    7.8781    0.0000 C   0  0
    8.7143    8.3329    0.0000 C   0  0
    9.5018    7.8781    0.0000 C   0  0  1  0  0  0
    9.5018    6.9686    0.0000 C   0  0  1  0  0  0
   11.0773    6.9686    0.0000 C   0  0
   11.0773    7.8781    0.0000 C   0  0
   10.2896    8.3329    0.0000 C   0  0  2  0  0  0
    9.5018    8.5831    0.0000 C   0  0
    7.1388    7.1506    0.0000 C   0  0
   10.2896    9.0605    0.0000 C   0  0  2  0  0  0
    9.5489    9.2590    0.0000 C   0  0
   10.9198    9.4243    0.0000 C   0  0
   11.5499    9.0605    0.0000 C   0  0
   12.1800    9.4243    0.0000 C   0  0
   12.8101    9.0605    0.0000 C   0  0
   13.4403    9.4243    0.0000 C   0  0
   12.8101    8.4463    0.0000 C   0  0
    5.0000    5.2790    0.0000 O   0  0
   12.1786    9.9470    0.0000 C   0  0
   13.4417    8.5844    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  2  0
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030112

> <Synonyms>
LMST01030112

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030112

> <Canonical_Smiles>
C[C@H](CCC(=C)C(C)(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27472

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3442    6.9585    0.0000 C   0  0
    5.5606    6.5060    0.0000 C   0  0
    5.5606    5.6011    0.0000 C   0  0  1  0  0  0
    6.3442    5.1486    0.0000 C   0  0
    7.1278    5.6011    0.0000 C   0  0  2  0  0  0
    7.9115    5.1486    0.0000 C   0  0
    8.6952    5.6011    0.0000 C   0  0
    8.6952    6.5060    0.0000 C   0  0
    7.9115    6.9585    0.0000 C   0  0  1  0  0  0
    7.1278    6.5060    0.0000 C   0  0  1  0  0  0
    7.9115    7.8633    0.0000 C   0  0
    8.6952    8.3158    0.0000 C   0  0
    9.4787    7.8633    0.0000 C   0  0  1  0  0  0
    9.4787    6.9585    0.0000 C   0  0
   11.0461    6.9585    0.0000 C   0  0
   11.0461    7.8633    0.0000 C   0  0
   10.2625    8.3158    0.0000 C   0  0  2  0  0  0
    9.4787    8.5647    0.0000 C   0  0
    7.1278    7.1396    0.0000 C   0  0
   10.2625    9.0397    0.0000 C   0  0  2  0  0  0
    9.5256    9.2371    0.0000 C   0  0
   10.8894    9.4016    0.0000 C   0  0
   11.5163    9.0397    0.0000 C   0  0
   12.1432    9.4016    0.0000 C   0  0  1  0  0  0
   12.7700    9.0397    0.0000 C   0  0
   13.3970    9.4016    0.0000 C   0  0
   12.7700    8.4286    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
   12.1418    9.9216    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030113

> <Synonyms>
LMST01030113

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030113

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27473

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3422    6.8072    0.0000 C   0  0
    5.5597    6.3553    0.0000 C   0  0
    5.5597    5.4519    0.0000 C   0  0  1  0  0  0
    6.3422    5.0000    0.0000 C   0  0
    7.1247    5.4519    0.0000 C   0  0
    7.9071    5.0000    0.0000 C   0  0
    8.6897    5.4519    0.0000 C   0  0
    8.6897    6.3553    0.0000 C   0  0  2  0  0  0
    7.9071    6.8072    0.0000 C   0  0  1  0  0  0
    7.1247    6.3553    0.0000 C   0  0  1  0  0  0
    7.9071    7.7107    0.0000 C   0  0
    8.6897    8.1625    0.0000 C   0  0
    9.4721    7.7107    0.0000 C   0  0  1  0  0  0
    9.4721    6.8072    0.0000 C   0  0  1  0  0  0
   11.0371    6.8072    0.0000 C   0  0
   11.0371    7.7107    0.0000 C   0  0
   10.2547    8.1625    0.0000 C   0  0  2  0  0  0
    9.4721    8.4110    0.0000 C   0  0
    7.1247    6.9880    0.0000 C   0  0
   10.2547    8.8853    0.0000 C   0  0  2  0  0  0
    9.5189    9.0824    0.0000 C   0  0
   10.8806    9.2467    0.0000 C   0  0
   11.5066    8.8853    0.0000 C   0  0
   12.1326    9.2467    0.0000 C   0  0  2  0  0  0
   12.7585    8.8853    0.0000 C   0  0
   13.3846    9.2467    0.0000 C   0  0
   12.7585    8.2751    0.0000 C   0  0
    5.0000    5.1288    0.0000 O   0  0
   12.1312    9.7659    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030114

> <Synonyms>
LMST01030114

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030114

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27474

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3496    6.9664    0.0000 C   0  0
    5.5628    6.5120    0.0000 C   0  0
    5.5628    5.6036    0.0000 C   0  0  1  0  0  0
    6.3496    5.1492    0.0000 C   0  0
    7.1364    5.6036    0.0000 C   0  0  2  0  0  0
    7.9232    5.1492    0.0000 C   0  0
    8.7101    5.6036    0.0000 C   0  0
    8.7101    6.5120    0.0000 C   0  0
    7.9232    6.9664    0.0000 C   0  0  1  0  0  0
    7.1364    6.5120    0.0000 C   0  0  1  0  0  0
    7.9232    7.8749    0.0000 C   0  0
    8.7101    8.3292    0.0000 C   0  0
    9.4968    7.8749    0.0000 C   0  0  1  0  0  0
    9.4968    6.9664    0.0000 C   0  0  1  0  0  0
   11.0705    6.9664    0.0000 C   0  0
   11.0705    7.8749    0.0000 C   0  0
   10.2837    8.3292    0.0000 C   0  0  2  0  0  0
    9.4968    8.5791    0.0000 C   0  0
    7.1364    7.1482    0.0000 C   0  0
   10.2837    9.0560    0.0000 C   0  0  2  0  0  0
    9.5438    9.2542    0.0000 C   0  0
   10.9132    9.4194    0.0000 C   0  0
   11.5426    9.0560    0.0000 C   0  0
   12.1721    9.4194    0.0000 C   0  0
   12.8014    9.0560    0.0000 C   0  0
   13.4309    9.4194    0.0000 C   0  0
   12.8014    8.4424    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
   12.1706    9.9415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030115

> <Synonyms>
LMST01030115

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030115

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27475

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3519    6.9697    0.0000 C   0  0
    5.5638    6.5146    0.0000 C   0  0
    5.5638    5.6046    0.0000 C   0  0  1  0  0  0
    6.3519    5.1495    0.0000 C   0  0
    7.1400    5.6046    0.0000 C   0  0  2  0  0  0
    7.9281    5.1495    0.0000 C   0  0
    8.7164    5.6046    0.0000 C   0  0
    8.7164    6.5146    0.0000 C   0  0  2  0  0  0
    7.9281    6.9697    0.0000 C   0  0  1  0  0  0
    7.1400    6.5146    0.0000 C   0  0  1  0  0  0
    7.9281    7.8797    0.0000 C   0  0
    8.7164    8.3348    0.0000 C   0  0
    9.5044    7.8797    0.0000 C   0  0  1  0  0  0
    9.5044    6.9697    0.0000 C   0  0  1  0  0  0
   11.0807    6.9697    0.0000 C   0  0
   11.0807    7.8797    0.0000 C   0  0
   10.2926    8.3348    0.0000 C   0  0  2  0  0  0
    9.5044    8.5851    0.0000 C   0  0
    7.1400    7.1518    0.0000 C   0  0
   10.2926    9.0628    0.0000 C   0  0  2  0  0  0
    9.5515    9.2614    0.0000 C   0  0
   10.9231    9.4268    0.0000 C   0  0
   11.5536    9.0628    0.0000 C   0  0
   12.1841    9.4268    0.0000 C   0  0
   12.8145    9.0628    0.0000 C   0  0
   13.4451    9.4268    0.0000 C   0  0
   12.8145    8.4482    0.0000 C   0  0
   12.1827    9.9498    0.0000 C   0  0
    5.0000    5.2792    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 28  2  0
  3 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030116

> <Synonyms>
LMST01030116

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030116

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27476

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3496    6.9664    0.0000 C   0  0
    5.5628    6.5120    0.0000 C   0  0
    5.5628    5.6036    0.0000 C   0  0  1  0  0  0
    6.3496    5.1492    0.0000 C   0  0
    7.1364    5.6036    0.0000 C   0  0  2  0  0  0
    7.9232    5.1492    0.0000 C   0  0
    8.7101    5.6036    0.0000 C   0  0
    8.7101    6.5120    0.0000 C   0  0
    7.9232    6.9664    0.0000 C   0  0  1  0  0  0
    7.1364    6.5120    0.0000 C   0  0  1  0  0  0
    7.9232    7.8749    0.0000 C   0  0
    8.7101    8.3292    0.0000 C   0  0
    9.4968    7.8749    0.0000 C   0  0  1  0  0  0
    9.4968    6.9664    0.0000 C   0  0  1  0  0  0
   11.0705    6.9664    0.0000 C   0  0
   11.0705    7.8749    0.0000 C   0  0
   10.2837    8.3292    0.0000 C   0  0  2  0  0  0
    9.4968    8.5791    0.0000 C   0  0
    7.1364    7.1482    0.0000 C   0  0
   10.2837    9.0560    0.0000 C   0  0  2  0  0  0
    9.5438    9.2542    0.0000 C   0  0
   10.9132    9.4194    0.0000 C   0  0
   11.5426    9.0560    0.0000 C   0  0
   12.1721    9.4194    0.0000 C   0  0  2  0  0  0
   12.8014    9.0560    0.0000 C   0  0
   13.4309    9.4194    0.0000 C   0  0
   12.8014    8.4424    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
   12.1706    9.9415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030117

> <Synonyms>
LMST01030117

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030117

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27477

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3442    6.9585    0.0000 C   0  0
    5.5606    6.5060    0.0000 C   0  0
    5.5606    5.6011    0.0000 C   0  0  1  0  0  0
    6.3442    5.1486    0.0000 C   0  0
    7.1278    5.6011    0.0000 C   0  0  2  0  0  0
    7.9115    5.1486    0.0000 C   0  0
    8.6952    5.6011    0.0000 C   0  0
    8.6952    6.5060    0.0000 C   0  0
    7.9115    6.9585    0.0000 C   0  0  1  0  0  0
    7.1278    6.5060    0.0000 C   0  0  1  0  0  0
    7.9115    7.8633    0.0000 C   0  0
    8.6952    8.3158    0.0000 C   0  0
    9.4787    7.8633    0.0000 C   0  0  1  0  0  0
    9.4787    6.9585    0.0000 C   0  0
   11.0461    6.9585    0.0000 C   0  0
   11.0461    7.8633    0.0000 C   0  0
   10.2625    8.3158    0.0000 C   0  0  2  0  0  0
    9.4787    8.5647    0.0000 C   0  0
    7.1278    7.1396    0.0000 C   0  0
   10.2625    9.0397    0.0000 C   0  0  2  0  0  0
    9.5256    9.2371    0.0000 C   0  0
   10.8894    9.4016    0.0000 C   0  0
   11.5163    9.0397    0.0000 C   0  0
   12.1432    9.4016    0.0000 C   0  0  2  0  0  0
   12.7700    9.0397    0.0000 C   0  0
   13.3970    9.4016    0.0000 C   0  0
   12.7700    8.4286    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
   12.1418    9.9216    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030118

> <Synonyms>
LMST01030118

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030118

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27478

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3496    6.9664    0.0000 C   0  0
    5.5628    6.5120    0.0000 C   0  0
    5.5628    5.6036    0.0000 C   0  0  1  0  0  0
    6.3496    5.1492    0.0000 C   0  0
    7.1364    5.6036    0.0000 C   0  0  2  0  0  0
    7.9232    5.1492    0.0000 C   0  0
    8.7101    5.6036    0.0000 C   0  0
    8.7101    6.5120    0.0000 C   0  0
    7.9232    6.9664    0.0000 C   0  0  1  0  0  0
    7.1364    6.5120    0.0000 C   0  0  1  0  0  0
    7.9232    7.8749    0.0000 C   0  0
    8.7101    8.3292    0.0000 C   0  0
    9.4968    7.8749    0.0000 C   0  0  1  0  0  0
    9.4968    6.9664    0.0000 C   0  0  1  0  0  0
   11.0705    6.9664    0.0000 C   0  0
   11.0705    7.8749    0.0000 C   0  0
   10.2837    8.3292    0.0000 C   0  0  2  0  0  0
    9.4968    8.5791    0.0000 C   0  0
    7.1364    7.1482    0.0000 C   0  0
   10.2837    9.0560    0.0000 C   0  0  2  0  0  0
    9.5438    9.2542    0.0000 C   0  0
   10.9132    9.4194    0.0000 C   0  0
   11.5426    9.0560    0.0000 C   0  0
   12.1721    9.4194    0.0000 C   0  0  2  0  0  0
   12.8014    9.0560    0.0000 C   0  0
   13.4309    9.4194    0.0000 C   0  0
   12.8014    8.4424    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
   12.1706    9.9415    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030119

> <Synonyms>
LMST01030119

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030119

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27479

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    8.5914    6.4761    0.0000 C   0  0  2  0  0  0
    8.5868    8.1511    0.0000 C   0  0
    7.8617    7.7283    0.0000 C   0  0
    7.8690    6.8912    0.0000 C   0  0  2  0  0  0
    9.3197    7.7366    0.0000 C   0  0  1  0  0  0
    9.3167    6.8988    0.0000 C   0  0  1  0  0  0
   10.7670    6.8936    0.0000 C   0  0
   10.7700    7.7316    0.0000 C   0  0
   10.0462    8.1556    0.0000 C   0  0  2  0  0  0
    9.2932    8.6287    0.0000 C   0  0
   10.0373    8.9702    0.0000 C   0  0  1  0  0  0
   10.7588    9.3798    0.0000 C   0  0  2  0  0  0
   11.4655    8.9684    0.0000 C   0  0  1  0  0  0
   12.1751    9.3747    0.0000 C   0  0  2  0  0  0
   12.8819    8.9635    0.0000 C   0  0
   13.5914    9.3698    0.0000 C   0  0
   12.8819    8.1366    0.0000 C   0  0
    7.1483    6.4761    0.0000 C   0  0  2  0  0  0
    7.1483    5.6430    0.0000 C   0  0  1  0  0  0
    7.8690    5.2279    0.0000 C   0  0
    8.5914    5.6430    0.0000 C   0  0
    6.4322    6.8896    0.0000 C   0  0
    5.7161    6.4761    0.0000 C   0  0
    5.7161    5.6492    0.0000 C   0  0  1  0  0  0
    6.4322    5.2359    0.0000 C   0  0
    7.1483    7.3029    0.0000 C   0  0
    5.0000    5.2359    0.0000 O   0  0
    9.3989    9.3717    0.0000 C   0  0
   10.7588   10.0684    0.0000 O   0  0
   11.4655    8.3714    0.0000 O   0  0
   12.1751   10.0492    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 24 27  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030120

> <Synonyms>
LMST01030120

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030120

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27480

> <Molecular_Formula>
C28H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.375995

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    8.6191    6.8287    0.0000 C   0  0  2  0  0  0
    8.6144    8.5166    0.0000 C   0  0
    7.8837    8.0905    0.0000 C   0  0
    7.8911    7.2470    0.0000 C   0  0  2  0  0  0
    9.3530    8.0989    0.0000 C   0  0  1  0  0  0
    9.3500    7.2546    0.0000 C   0  0  1  0  0  0
   10.8114    7.2495    0.0000 C   0  0
   10.8144    8.0939    0.0000 C   0  0
   10.0851    8.5211    0.0000 C   0  0  2  0  0  0
    9.3262    8.9979    0.0000 C   0  0
   10.0761    9.3420    0.0000 C   0  0  1  0  0  0
   10.8031    9.7547    0.0000 C   0  0  2  0  0  0
   11.5152    9.3402    0.0000 C   0  0  1  0  0  0
   12.2304    9.7497    0.0000 C   0  0  2  0  0  0
   12.9426    9.3353    0.0000 C   0  0
   13.6575    9.7447    0.0000 C   0  0
   12.9426    8.5019    0.0000 C   0  0
    7.1648    6.8287    0.0000 C   0  0  2  0  0  0
    7.1648    5.9892    0.0000 C   0  0  1  0  0  0
    7.8911    5.5709    0.0000 C   0  0
    8.6191    5.9892    0.0000 C   0  0
    6.4432    7.2454    0.0000 C   0  0
    5.7216    6.8287    0.0000 C   0  0
    5.7216    5.9954    0.0000 C   0  0  1  0  0  0
    6.4432    5.5789    0.0000 C   0  0
    7.1648    7.6619    0.0000 C   0  0
    5.0000    5.5789    0.0000 O   0  0
    9.4328    9.7466    0.0000 C   0  0
   10.8031   10.4486    0.0000 O   0  0
   11.5152    8.7385    0.0000 O   0  0
   12.2304   10.4294    0.0000 C   0  0
    7.8911    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 24 27  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 20 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030121

> <Synonyms>
LMST01030121

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030121

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27481

> <Molecular_Formula>
C28H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.35526

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5283    6.2263    0.0000 C   0  0  2  0  0  0
    8.5237    7.8718    0.0000 C   0  0
    7.8113    7.4564    0.0000 C   0  0
    7.8186    6.6341    0.0000 C   0  0  2  0  0  0
    9.2438    7.4646    0.0000 C   0  0  1  0  0  0
    9.2408    6.6415    0.0000 C   0  0  1  0  0  0
   10.6656    6.6365    0.0000 C   0  0
   10.6685    7.4597    0.0000 C   0  0
    9.9575    7.8763    0.0000 C   0  0  2  0  0  0
    9.2177    8.3411    0.0000 C   0  0
    9.9487    8.6765    0.0000 C   0  0  1  0  0  0
   10.6575    9.0789    0.0000 C   0  0
   11.3518    8.6748    0.0000 C   0  0
   12.0490    9.0740    0.0000 C   0  0  2  0  0  0
   12.7433    8.6699    0.0000 C   0  0
   13.4403    9.0691    0.0000 C   0  0
   12.7433    7.8575    0.0000 C   0  0
    7.1105    6.2263    0.0000 C   0  0  2  0  0  0
    7.1105    5.4078    0.0000 C   0  0
    7.8186    5.0000    0.0000 C   0  0
    8.5283    5.4078    0.0000 C   0  0
    6.4070    6.6325    0.0000 C   0  0
    5.7035    6.2263    0.0000 C   0  0
    5.7035    5.4139    0.0000 C   0  0
    6.4070    5.0078    0.0000 C   0  0
    7.1105    7.0386    0.0000 C   0  0
    5.0000    5.0078    0.0000 O   0  0
    9.3215    9.0709    0.0000 C   0  0
   12.0490    9.7366    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  2  0
 18 26  1  1
 11 28  1  6
 14 29  1  1
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030122

> <Synonyms>
LMST01030122

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030122

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27482

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5514    6.4487    0.0000 C   0  0  2  0  0  0
    8.5468    8.1051    0.0000 C   0  0
    7.8298    7.6869    0.0000 C   0  0
    7.8371    6.8592    0.0000 C   0  0  2  0  0  0
    9.2716    7.6952    0.0000 C   0  0  1  0  0  0
    9.2686    6.8667    0.0000 C   0  0  1  0  0  0
   10.7027    6.8616    0.0000 C   0  0
   10.7057    7.6902    0.0000 C   0  0
    9.9900    8.1095    0.0000 C   0  0  2  0  0  0
    9.2453    8.5774    0.0000 C   0  0
    9.9811    8.9150    0.0000 C   0  0  1  0  0  0
   10.6946    9.3200    0.0000 C   0  0
   11.3934    8.9133    0.0000 C   0  0
   12.0952    9.3151    0.0000 C   0  0  2  0  0  0
   12.7940    8.9084    0.0000 C   0  0
   13.4956    9.3102    0.0000 C   0  0
   12.7940    8.0907    0.0000 C   0  0
    7.1244    6.4487    0.0000 C   0  0  2  0  0  0
    7.1244    5.6249    0.0000 C   0  0  1  0  0  0
    7.8371    5.2144    0.0000 C   0  0
    8.5514    5.6249    0.0000 C   0  0
    6.4163    6.8576    0.0000 C   0  0
    5.7081    6.4487    0.0000 C   0  0
    5.7081    5.6311    0.0000 C   0  0
    6.4163    5.2223    0.0000 C   0  0
    7.1244    7.2664    0.0000 C   0  0
    5.0000    5.2223    0.0000 O   0  0
    9.3499    9.3120    0.0000 C   0  0
   12.0952    9.9820    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 14 29  1  1
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030123

> <Synonyms>
LMST01030123

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030123

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27483

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5686    6.4557    0.0000 C   0  0  2  0  0  0
    8.5640    8.1201    0.0000 C   0  0
    7.8434    7.6999    0.0000 C   0  0
    7.8508    6.8682    0.0000 C   0  0  2  0  0  0
    9.2922    7.7082    0.0000 C   0  0  1  0  0  0
    9.2893    6.8757    0.0000 C   0  0  1  0  0  0
   10.7303    6.8706    0.0000 C   0  0
   10.7332    7.7032    0.0000 C   0  0
   10.0141    8.1245    0.0000 C   0  0  2  0  0  0
    9.2658    8.5947    0.0000 C   0  0
   10.0052    8.9339    0.0000 C   0  0  1  0  0  0
   10.7221    9.3409    0.0000 C   0  0  2  0  0  0
   11.4243    8.9322    0.0000 C   0  0
   12.1295    9.3359    0.0000 C   0  0  2  0  0  0
   12.8317    8.9273    0.0000 C   0  0
   13.5367    9.3310    0.0000 C   0  0
   12.8317    8.1056    0.0000 C   0  0
    7.1346    6.4557    0.0000 C   0  0  2  0  0  0
    7.1346    5.6279    0.0000 C   0  0  1  0  0  0
    7.8508    5.2154    0.0000 C   0  0
    8.5686    5.6279    0.0000 C   0  0
    6.4231    6.8666    0.0000 C   0  0
    5.7115    6.4557    0.0000 C   0  0
    5.7115    5.6341    0.0000 C   0  0  1  0  0  0
    6.4231    5.2234    0.0000 C   0  0
    7.1346    7.2773    0.0000 C   0  0
    5.0000    5.2234    0.0000 O   0  0
    9.3709    9.3329    0.0000 C   0  0
   12.1295   10.0061    0.0000 C   0  0
   10.7221   10.0143    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 14 29  1  1
 24 27  1  1
 12 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030124

> <Synonyms>
LMST01030124

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030124

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27484

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    8.5914    6.4761    0.0000 C   0  0  2  0  0  0
    8.5868    8.1511    0.0000 C   0  0
    7.8617    7.7282    0.0000 C   0  0
    7.8690    6.8912    0.0000 C   0  0  2  0  0  0
    9.3197    7.7366    0.0000 C   0  0  1  0  0  0
    9.3167    6.8987    0.0000 C   0  0  1  0  0  0
   10.7670    6.8936    0.0000 C   0  0
   10.7700    7.7316    0.0000 C   0  0
   10.0462    8.1556    0.0000 C   0  0  2  0  0  0
    9.2932    8.6287    0.0000 C   0  0
   10.0373    8.9701    0.0000 C   0  0  1  0  0  0
   10.7588    9.3797    0.0000 C   0  0  2  0  0  0
   11.4655    8.9684    0.0000 C   0  0  1  0  0  0
   12.1751    9.3747    0.0000 C   0  0  2  0  0  0
   12.8819    8.9635    0.0000 C   0  0
   13.5914    9.3698    0.0000 C   0  0
   12.8819    8.1365    0.0000 C   0  0
    7.1483    6.4761    0.0000 C   0  0  2  0  0  0
    7.1483    5.6429    0.0000 C   0  0  1  0  0  0
    7.8690    5.2278    0.0000 C   0  0
    8.5914    5.6429    0.0000 C   0  0
    6.4322    6.8896    0.0000 C   0  0
    5.7161    6.4761    0.0000 C   0  0
    5.7161    5.6492    0.0000 C   0  0
    6.4322    5.2358    0.0000 C   0  0
    7.1483    7.3029    0.0000 C   0  0
    5.0000    5.2358    0.0000 O   0  0
    9.3989    9.3716    0.0000 C   0  0
   10.7588   10.0683    0.0000 O   0  0
   11.4655    8.3713    0.0000 O   0  0
   12.1751   10.0492    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030125

> <Synonyms>
LMST01030125

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030125

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27485

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    8.5914    6.4761    0.0000 C   0  0  2  0  0  0
    8.5868    8.1511    0.0000 C   0  0
    7.8617    7.7282    0.0000 C   0  0
    7.8690    6.8912    0.0000 C   0  0  2  0  0  0
    9.3197    7.7366    0.0000 C   0  0  1  0  0  0
    9.3167    6.8987    0.0000 C   0  0  1  0  0  0
   10.7670    6.8936    0.0000 C   0  0
   10.7700    7.7316    0.0000 C   0  0
   10.0462    8.1556    0.0000 C   0  0  2  0  0  0
    9.2932    8.6287    0.0000 C   0  0
   10.0373    8.9701    0.0000 C   0  0  1  0  0  0
   10.7588    9.3797    0.0000 C   0  0  2  0  0  0
   11.4655    8.9684    0.0000 C   0  0  1  0  0  0
   12.1751    9.3747    0.0000 C   0  0  2  0  0  0
   12.8819    8.9635    0.0000 C   0  0
   13.5914    9.3698    0.0000 C   0  0
   12.8819    8.1365    0.0000 C   0  0
    7.1483    6.4761    0.0000 C   0  0  2  0  0  0
    7.1483    5.6429    0.0000 C   0  0  1  0  0  0
    7.8690    5.2278    0.0000 C   0  0
    8.5914    5.6429    0.0000 C   0  0
    6.4322    6.8896    0.0000 C   0  0
    5.7161    6.4761    0.0000 C   0  0
    5.7161    5.6492    0.0000 C   0  0  2  0  0  0
    6.4322    5.2358    0.0000 C   0  0
    7.1483    7.3029    0.0000 C   0  0
    5.0000    5.2358    0.0000 O   0  0
    9.3989    9.3716    0.0000 C   0  0
   10.7588   10.0683    0.0000 O   0  0
   11.4655    8.3713    0.0000 O   0  0
   12.1751   10.0492    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 24 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030126

> <Synonyms>
LMST01030126

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030126

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27486

> <Molecular_Formula>
C28H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.375995

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    8.6045    6.4815    0.0000 C   0  0  2  0  0  0
    8.5999    8.1625    0.0000 C   0  0
    7.8721    7.7382    0.0000 C   0  0
    7.8795    6.8981    0.0000 C   0  0  2  0  0  0
    9.3355    7.7465    0.0000 C   0  0  1  0  0  0
    9.3325    6.9057    0.0000 C   0  0  1  0  0  0
   10.7880    6.9005    0.0000 C   0  0
   10.7910    7.7415    0.0000 C   0  0
   10.0646    8.1671    0.0000 C   0  0  2  0  0  0
    9.3088    8.6419    0.0000 C   0  0
   10.0556    8.9846    0.0000 C   0  0  1  0  0  0
   10.7797    9.3957    0.0000 C   0  0  2  0  0  0
   11.4890    8.9829    0.0000 C   0  0  1  0  0  0
   12.2013    9.3907    0.0000 C   0  0  2  0  0  0
   12.9106    8.9779    0.0000 C   0  0
   13.6227    9.3857    0.0000 C   0  0
   12.9106    8.1479    0.0000 C   0  0
    7.1561    6.4815    0.0000 C   0  0  2  0  0  0
    7.1561    5.6453    0.0000 C   0  0  1  0  0  0
    7.8795    5.2287    0.0000 C   0  0
    8.6045    5.6453    0.0000 C   0  0
    6.4374    6.8964    0.0000 C   0  0
    5.7187    6.4815    0.0000 C   0  0  2  0  0  0
    5.7187    5.6516    0.0000 C   0  0  2  0  0  0
    6.4374    5.2367    0.0000 C   0  0
    7.1561    7.3113    0.0000 C   0  0
    5.0000    5.2367    0.0000 O   0  0
    9.4149    9.3876    0.0000 C   0  0
   10.7797   10.0868    0.0000 O   0  0
   11.4890    8.3836    0.0000 O   0  0
   12.2013   10.0676    0.0000 C   0  0
    5.1083    6.8338    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 24 27  1  6
 23 32  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030127

> <Synonyms>
LMST01030127

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030127

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27487

> <Molecular_Formula>
C28H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.37091

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    8.6182    6.9539    0.0000 C   0  0  2  0  0  0
    8.6136    8.6414    0.0000 C   0  0
    7.8830    8.2154    0.0000 C   0  0
    7.8904    7.3721    0.0000 C   0  0  2  0  0  0
    9.3519    8.2238    0.0000 C   0  0  1  0  0  0
    9.3489    7.3797    0.0000 C   0  0  1  0  0  0
   10.8100    7.3745    0.0000 C   0  0
   10.8130    8.2187    0.0000 C   0  0
   10.0839    8.6459    0.0000 C   0  0  2  0  0  0
    9.3252    9.1226    0.0000 C   0  0
   10.0748    9.4665    0.0000 C   0  0  1  0  0  0
   10.8017    9.8792    0.0000 C   0  0  2  0  0  0
   11.5137    9.4648    0.0000 C   0  0  1  0  0  0
   12.2287    9.8741    0.0000 C   0  0  2  0  0  0
   12.9407    9.4598    0.0000 C   0  0
   13.6555    9.8692    0.0000 C   0  0
   12.9407    8.6267    0.0000 C   0  0
    7.1643    6.9539    0.0000 C   0  0  2  0  0  0
    7.1643    6.1145    0.0000 C   0  0  1  0  0  0
    7.8904    5.6963    0.0000 C   0  0  2  0  0  0
    8.6182    6.1145    0.0000 C   0  0
    6.4429    7.3704    0.0000 C   0  0
    5.7214    6.9539    0.0000 C   0  0  2  0  0  0
    5.7214    6.1209    0.0000 C   0  0  2  0  0  0
    6.4429    5.7044    0.0000 C   0  0
    7.1643    7.7869    0.0000 C   0  0
    5.0000    5.7044    0.0000 O   0  0
    9.4317    9.8710    0.0000 C   0  0
   10.8017   10.5729    0.0000 O   0  0
   11.5137    8.8632    0.0000 O   0  0
   12.2287   10.5537    0.0000 C   0  0
    5.1087    7.3076    0.0000 O   0  0
    7.8904    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 24 27  1  6
 23 32  1  6
 20 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030128

> <Synonyms>
LMST01030128

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030128

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27488

> <Molecular_Formula>
C28H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.365825

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    8.6133    6.9512    0.0000 C   0  0  2  0  0  0
    8.6087    8.6364    0.0000 C   0  0
    7.8791    8.2110    0.0000 C   0  0
    7.8865    7.3689    0.0000 C   0  0  2  0  0  0
    9.3460    8.2194    0.0000 C   0  0  1  0  0  0
    9.3430    7.3765    0.0000 C   0  0  1  0  0  0
   10.8021    7.3713    0.0000 C   0  0
   10.8051    8.2143    0.0000 C   0  0
   10.0770    8.6409    0.0000 C   0  0  2  0  0  0
    9.3193    9.1170    0.0000 C   0  0
   10.0679    9.4605    0.0000 C   0  0  1  0  0  0
   10.7938    9.8725    0.0000 C   0  0  2  0  0  0
   11.5048    9.4587    0.0000 C   0  0  1  0  0  0
   12.2188    9.8675    0.0000 C   0  0  2  0  0  0
   12.9299    9.4538    0.0000 C   0  0
   13.6437    9.8625    0.0000 C   0  0
   12.9299    8.6218    0.0000 C   0  0
    7.1614    6.9512    0.0000 C   0  0  2  0  0  0
    7.1614    6.1130    0.0000 C   0  0  1  0  0  0
    7.8865    5.6954    0.0000 C   0  0
    8.6133    6.1130    0.0000 C   0  0
    6.4409    7.3672    0.0000 C   0  0
    5.7204    6.9512    0.0000 C   0  0  2  0  0  0
    5.7204    6.1193    0.0000 C   0  0  2  0  0  0
    6.4409    5.7034    0.0000 C   0  0
    7.1614    7.7831    0.0000 C   0  0
    5.0000    5.7034    0.0000 O   0  0
    9.4257    9.8644    0.0000 C   0  0
   10.7938   10.5653    0.0000 O   0  0
   11.5048    8.8580    0.0000 O   0  0
   12.2188   10.5461    0.0000 C   0  0
    7.8865    5.0000    0.0000 O   0  0
    5.0678    7.3280    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 24 27  1  6
 20 32  2  0
 23 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030129

> <Synonyms>
LMST01030129

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030129

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27489

> <Molecular_Formula>
C28H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    8.6057    6.9471    0.0000 C   0  0  2  0  0  0
    8.6011    8.6287    0.0000 C   0  0
    7.8730    8.2043    0.0000 C   0  0
    7.8804    7.3639    0.0000 C   0  0  2  0  0  0
    9.3369    8.2126    0.0000 C   0  0  1  0  0  0
    9.3339    7.3714    0.0000 C   0  0  1  0  0  0
   10.7899    7.3663    0.0000 C   0  0
   10.7929    8.2076    0.0000 C   0  0
   10.0663    8.6333    0.0000 C   0  0  2  0  0  0
    9.3103    9.1083    0.0000 C   0  0
   10.0573    9.4511    0.0000 C   0  0  1  0  0  0
   10.7817    9.8623    0.0000 C   0  0  2  0  0  0
   11.4912    9.4493    0.0000 C   0  0  1  0  0  0
   12.2037    9.8573    0.0000 C   0  0  2  0  0  0
   12.9132    9.4444    0.0000 C   0  0
   13.6256    9.8523    0.0000 C   0  0
   12.9132    8.6141    0.0000 C   0  0
    7.1569    6.9471    0.0000 C   0  0  2  0  0  0
    7.1569    6.1107    0.0000 C   0  0  1  0  0  0
    7.8804    5.6939    0.0000 C   0  0
    8.6057    6.1107    0.0000 C   0  0
    6.4379    7.3622    0.0000 C   0  0
    5.7189    6.9471    0.0000 C   0  0
    5.7189    6.1170    0.0000 C   0  0  2  0  0  0
    6.4379    5.7019    0.0000 C   0  0
    7.1569    7.7772    0.0000 C   0  0
    5.0000    5.7019    0.0000 O   0  0
    9.4164    9.8542    0.0000 C   0  0
   10.7817   10.5536    0.0000 O   0  0
   11.4912    8.8499    0.0000 O   0  0
   12.2037   10.5344    0.0000 C   0  0
    7.8804    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 24 27  1  6
 20 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030130

> <Synonyms>
LMST01030130

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030130

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27490

> <Molecular_Formula>
C28H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.35526

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    8.6057    6.9471    0.0000 C   0  0  2  0  0  0
    8.6011    8.6287    0.0000 C   0  0
    7.8730    8.2043    0.0000 C   0  0
    7.8804    7.3639    0.0000 C   0  0  2  0  0  0
    9.3369    8.2126    0.0000 C   0  0  1  0  0  0
    9.3339    7.3714    0.0000 C   0  0  1  0  0  0
   10.7899    7.3663    0.0000 C   0  0
   10.7929    8.2076    0.0000 C   0  0
   10.0663    8.6333    0.0000 C   0  0  2  0  0  0
    9.3103    9.1083    0.0000 C   0  0
   10.0573    9.4511    0.0000 C   0  0  1  0  0  0
   10.7817    9.8623    0.0000 C   0  0  2  0  0  0
   11.4912    9.4493    0.0000 C   0  0  1  0  0  0
   12.2037    9.8573    0.0000 C   0  0  2  0  0  0
   12.9132    9.4444    0.0000 C   0  0
   13.6256    9.8523    0.0000 C   0  0
   12.9132    8.6141    0.0000 C   0  0
    7.1569    6.9471    0.0000 C   0  0  2  0  0  0
    7.1569    6.1107    0.0000 C   0  0  1  0  0  0
    7.8804    5.6939    0.0000 C   0  0
    8.6057    6.1107    0.0000 C   0  0
    6.4379    7.3622    0.0000 C   0  0
    5.7189    6.9471    0.0000 C   0  0
    5.7189    6.1170    0.0000 C   0  0
    6.4379    5.7019    0.0000 C   0  0
    7.1569    7.7772    0.0000 C   0  0
    5.0000    5.7019    0.0000 O   0  0
    9.4164    9.8542    0.0000 C   0  0
   10.7817   10.5536    0.0000 O   0  0
   11.4912    8.8499    0.0000 O   0  0
   12.2037   10.5344    0.0000 C   0  0
    7.8804    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 12 29  1  1
 13 30  1  1
 14 31  1  1
 20 32  2  0
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030131

> <Synonyms>
LMST01030131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030131

> <Canonical_Smiles>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27491

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    8.5812    6.9339    0.0000 C   0  0  2  0  0  0
    8.5766    8.6041    0.0000 C   0  0
    7.8535    8.1825    0.0000 C   0  0
    7.8609    7.3478    0.0000 C   0  0  2  0  0  0
    9.3074    8.1908    0.0000 C   0  0  1  0  0  0
    9.3045    7.3554    0.0000 C   0  0  1  0  0  0
   10.7506    7.3503    0.0000 C   0  0
   10.7536    8.1858    0.0000 C   0  0
   10.0319    8.6086    0.0000 C   0  0  2  0  0  0
    9.2810    9.0804    0.0000 C   0  0
   10.0230    9.4209    0.0000 C   0  0  1  0  0  0
   10.7424    9.8293    0.0000 C   0  0  2  0  0  0
   11.4471    9.4191    0.0000 C   0  0
   12.1548    9.8243    0.0000 C   0  0  2  0  0  0
   12.8595    9.4142    0.0000 C   0  0
   13.5670    9.8194    0.0000 C   0  0
   12.8595    8.5896    0.0000 C   0  0
    7.1422    6.9339    0.0000 C   0  0  2  0  0  0
    7.1422    6.1031    0.0000 C   0  0  1  0  0  0
    7.8609    5.6892    0.0000 C   0  0
    8.5812    6.1031    0.0000 C   0  0
    6.4281    7.3462    0.0000 C   0  0
    5.7140    6.9339    0.0000 C   0  0
    5.7140    6.1094    0.0000 C   0  0  1  0  0  0
    6.4281    5.6972    0.0000 C   0  0
    7.1422    7.7584    0.0000 C   0  0
    5.0000    5.6972    0.0000 O   0  0
    9.3864    9.8212    0.0000 C   0  0
   10.7424   10.5159    0.0000 O   0  0
   12.1548   10.4969    0.0000 C   0  0
    7.8609    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 12 29  1  1
 14 30  1  1
 20 31  2  0
 24 27  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030132

> <Synonyms>
LMST01030132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030132

> <Canonical_Smiles>
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27492

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5659    6.9256    0.0000 C   0  0  2  0  0  0
    8.5613    8.5887    0.0000 C   0  0
    7.8413    8.1689    0.0000 C   0  0
    7.8486    7.3378    0.0000 C   0  0  2  0  0  0
    9.2890    8.1771    0.0000 C   0  0  1  0  0  0
    9.2860    7.3453    0.0000 C   0  0  1  0  0  0
   10.7260    7.3402    0.0000 C   0  0
   10.7289    8.1722    0.0000 C   0  0
   10.0104    8.5932    0.0000 C   0  0  2  0  0  0
    9.2627    9.0630    0.0000 C   0  0
   10.0014    9.4019    0.0000 C   0  0  1  0  0  0
   10.7178    9.8086    0.0000 C   0  0
   11.4195    9.4002    0.0000 C   0  0
   12.1242    9.8036    0.0000 C   0  0  2  0  0  0
   12.8258    9.3953    0.0000 C   0  0
   13.5303    9.7987    0.0000 C   0  0
   12.8258    8.5742    0.0000 C   0  0
    7.1331    6.9256    0.0000 C   0  0  2  0  0  0
    7.1331    6.0984    0.0000 C   0  0  1  0  0  0
    7.8486    5.6862    0.0000 C   0  0
    8.5659    6.0984    0.0000 C   0  0
    6.4220    7.3362    0.0000 C   0  0
    5.7110    6.9256    0.0000 C   0  0
    5.7110    6.1047    0.0000 C   0  0  1  0  0  0
    6.4220    5.6942    0.0000 C   0  0
    7.1331    7.7466    0.0000 C   0  0
    5.0000    5.6942    0.0000 O   0  0
    9.3677    9.8006    0.0000 C   0  0
   12.1242   10.4733    0.0000 C   0  0
    7.8486    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 14 29  1  1
 20 30  2  0
 24 27  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030133

> <Synonyms>
LMST01030133

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030133

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27493

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5659    6.9256    0.0000 C   0  0  2  0  0  0
    8.5613    8.5887    0.0000 C   0  0
    7.8413    8.1689    0.0000 C   0  0
    7.8486    7.3378    0.0000 C   0  0  2  0  0  0
    9.2890    8.1771    0.0000 C   0  0  1  0  0  0
    9.2860    7.3453    0.0000 C   0  0  1  0  0  0
   10.7260    7.3402    0.0000 C   0  0
   10.7289    8.1722    0.0000 C   0  0
   10.0104    8.5932    0.0000 C   0  0  2  0  0  0
    9.2627    9.0630    0.0000 C   0  0
   10.0014    9.4019    0.0000 C   0  0  1  0  0  0
   10.7178    9.8086    0.0000 C   0  0
   11.4195    9.4002    0.0000 C   0  0
   12.1242    9.8036    0.0000 C   0  0  2  0  0  0
   12.8258    9.3953    0.0000 C   0  0
   13.5303    9.7987    0.0000 C   0  0
   12.8258    8.5742    0.0000 C   0  0
    7.1331    6.9256    0.0000 C   0  0  2  0  0  0
    7.1331    6.0984    0.0000 C   0  0  1  0  0  0
    7.8486    5.6862    0.0000 C   0  0  2  0  0  0
    8.5659    6.0984    0.0000 C   0  0
    6.4220    7.3362    0.0000 C   0  0
    5.7110    6.9256    0.0000 C   0  0
    5.7110    6.1047    0.0000 C   0  0  1  0  0  0
    6.4220    5.6942    0.0000 C   0  0
    7.1331    7.7466    0.0000 C   0  0
    5.0000    5.6942    0.0000 O   0  0
    9.3677    9.8006    0.0000 C   0  0
   12.1242   10.4733    0.0000 C   0  0
    7.8486    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 25  1  1
 18 26  1  1
 11 28  1  6
 14 29  1  1
 20 30  1  6
 24 27  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030134

> <Synonyms>
LMST01030134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030134

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27494

> <Molecular_Formula>
C28H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.38108

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.5261    6.2256    0.0000 C   0  0
    8.5216    7.8701    0.0000 C   0  0
    7.8096    7.4550    0.0000 C   0  0
    7.8169    6.6331    0.0000 C   0  0  2  0  0  0
    9.2412    7.4631    0.0000 C   0  0  1  0  0  0
    9.2383    6.6405    0.0000 C   0  0  1  0  0  0
   10.6621    6.6355    0.0000 C   0  0
   10.6651    7.4582    0.0000 C   0  0
    9.9545    7.8745    0.0000 C   0  0  2  0  0  0
    9.2151    8.3391    0.0000 C   0  0
    9.9457    8.6743    0.0000 C   0  0  1  0  0  0
   10.6541    9.0764    0.0000 C   0  0
   11.3479    8.6726    0.0000 C   0  0
   12.0447    9.0715    0.0000 C   0  0
   12.7386    8.6677    0.0000 C   0  0
   13.4352    9.0667    0.0000 C   0  0
   12.7386    7.8558    0.0000 C   0  0
    7.1092    6.2256    0.0000 C   0  0  2  0  0  0
    7.1092    5.4076    0.0000 C   0  0
    7.8169    5.0000    0.0000 C   0  0
    8.5261    5.4076    0.0000 C   0  0
    6.4062    6.6315    0.0000 C   0  0
    5.7031    6.2256    0.0000 C   0  0
    5.7031    5.4137    0.0000 C   0  0  1  0  0  0
    6.4062    5.0078    0.0000 C   0  0
    7.1092    7.0374    0.0000 C   0  0
    5.0000    5.0078    0.0000 O   0  0
    9.3189    9.0685    0.0000 C   0  0
   12.0447    9.7337    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 14 29  2  0
 24 27  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030135

> <Synonyms>
LMST01030135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030135

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27495

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    8.5956    6.9620    0.0000 C   0  0
    8.5910    8.6389    0.0000 C   0  0
    7.8650    8.2156    0.0000 C   0  0
    7.8724    7.3775    0.0000 C   0  0  1  0  0  0
    9.3248    8.2239    0.0000 C   0  0  1  0  0  0
    9.3218    7.3851    0.0000 C   0  0  1  0  0  0
   10.7737    7.3800    0.0000 C   0  0
   10.7767    8.2189    0.0000 C   0  0
   10.0521    8.6434    0.0000 C   0  0  2  0  0  0
    9.2982    9.1171    0.0000 C   0  0
   10.0432    9.4589    0.0000 C   0  0  1  0  0  0
   10.7655    9.8690    0.0000 C   0  0
   11.4730    9.4572    0.0000 C   0  0
   12.1835    9.8640    0.0000 C   0  0
   12.8911    9.4523    0.0000 C   0  0
   13.6014    9.8590    0.0000 C   0  0
    9.3209    6.5700    0.0000 C   0  0
   12.8911    8.6243    0.0000 C   0  0
    7.1508    6.9620    0.0000 C   0  0  2  0  0  0
    7.1508    6.1278    0.0000 C   0  0  1  0  0  0
    7.8724    5.7122    0.0000 C   0  0
    8.5956    6.1278    0.0000 C   0  0
    6.4339    7.3759    0.0000 C   0  0
    5.7169    6.9620    0.0000 C   0  0
    5.7169    6.1341    0.0000 C   0  0  1  0  0  0
    6.4339    5.7202    0.0000 C   0  0  1  0  0  0
    5.0000    5.7202    0.0000 O   0  0
    9.4040    9.8609    0.0000 C   0  0
   12.1835   10.5393    0.0000 C   0  0
    6.4339    5.0000    0.0000 C   0  0
    7.3331    7.6423    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  6
 15 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 11 28  1  6
 14 29  2  0
 25 27  1  1
 26 30  1  6
 19 31  1  1
  4 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030136

> <Synonyms>
LMST01030136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030136

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
27496

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7049    7.0327    0.0000 C   0  0
    5.7049    6.2179    0.0000 C   0  0  1  0  0  0
    6.4081    5.8147    0.0000 C   0  0  2  0  0  0
    6.4081    7.4442    0.0000 C   0  0
    7.1112    7.0327    0.0000 C   0  0  1  0  0  0
    7.1122    6.2179    0.0000 C   0  0  1  0  0  0
    7.8145    5.8137    0.0000 C   0  0
    8.5201    6.2197    0.0000 C   0  0
    7.8124    7.4432    0.0000 C   0  0
    8.5148    7.0322    0.0000 C   0  0
    8.5225    8.6570    0.0000 C   0  0
    7.8132    8.2547    0.0000 C   0  0
    9.2249    8.2459    0.0000 C   0  0  1  0  0  0
    9.2190    7.4362    0.0000 C   0  0
   10.6171    7.4259    0.0000 C   0  0
   10.6231    8.2358    0.0000 C   0  0
    9.9247    8.6502    0.0000 C   0  0  2  0  0  0
    9.9295    9.4650    0.0000 C   0  0
   10.6375    9.8681    0.0000 C   0  0
    9.2264    9.8765    0.0000 C   0  0
   11.3406    9.4567    0.0000 C   0  0
   12.0486    9.8598    0.0000 C   0  0
   12.7518    9.4483    0.0000 C   0  0
   12.7470    8.6335    0.0000 C   0  0
   12.0535   10.6745    0.0000 C   0  0
    9.2189    9.0613    0.0000 C   0  0
    7.1039    7.8473    0.0000 C   0  0
    5.0000    5.8096    0.0000 O   0  0
    6.4003    5.0000    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  2  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
  9 12  1  0
 23 24  1  0
 10 14  2  0
 22 25  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  1
 15 16  1  0
 16 17  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030137

> <Synonyms>
LMST01030137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030137

> <Canonical_Smiles>
CCC(C)\C=C\C(C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27497

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    5.6998    6.2141    0.0000 C   0  0
    5.6998    5.4054    0.0000 C   0  0  1  0  0  0
    6.3978    5.0051    0.0000 C   0  0
    6.3978    6.6226    0.0000 C   0  0
    7.0958    6.2141    0.0000 C   0  0  1  0  0  0
    7.0968    5.4054    0.0000 C   0  0
    7.7939    5.0041    0.0000 C   0  0
    8.4943    5.4071    0.0000 C   0  0
    7.7918    6.6217    0.0000 C   0  0
    8.4891    6.2136    0.0000 C   0  0
    8.4968    7.8265    0.0000 C   0  0
    7.7926    7.4272    0.0000 C   0  0
    9.1941    7.4185    0.0000 C   0  0  1  0  0  0
    9.1882    6.6147    0.0000 C   0  0
   10.5760    6.6045    0.0000 C   0  0
   10.5820    7.4084    0.0000 C   0  0
    9.8887    7.8199    0.0000 C   0  0  2  0  0  0
    9.8935    8.6286    0.0000 C   0  0
   10.5963    9.0289    0.0000 C   0  0
    9.1955    9.0372    0.0000 C   0  0
   11.2943    8.6204    0.0000 C   0  0
   11.9971    9.0205    0.0000 C   0  0
   12.6951    8.6120    0.0000 C   0  0
   13.3979    9.0123    0.0000 C   0  0
   12.6903    7.8033    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   11.9901    9.8331    0.0000 C   0  0
   11.2916    9.4410    0.0000 C   0  0
    7.0886    7.0229    0.0000 C   0  0
    9.1881    8.2278    0.0000 C   0  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 26  1  1
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
 22 27  1  0
 21 28  1  0
 17 13  1  0
 19 28  1  0
 14 15  1  0
  5 29  1  1
  7  8  1  0
 13 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030138

> <Synonyms>
LMST01030138

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030138

> <Canonical_Smiles>
CC(C)C(C)C1CC1C(C)[C@H]2CCC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C

> <MMDid>
27498

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.6996    7.0133    0.0000 C   0  0
    5.6996    6.2046    0.0000 C   0  0  1  0  0  0
    6.3975    5.8045    0.0000 C   0  0
    6.3975    7.4217    0.0000 C   0  0
    7.0954    7.0133    0.0000 C   0  0  1  0  0  0
    7.0964    6.2046    0.0000 C   0  0
    7.7933    5.8035    0.0000 C   0  0
    8.4937    6.2064    0.0000 C   0  0
    7.7913    7.4207    0.0000 C   0  0
    8.4885    7.0128    0.0000 C   0  0
    8.4961    8.6254    0.0000 C   0  0
    7.7921    8.2262    0.0000 C   0  0
    9.1933    8.2174    0.0000 C   0  0  1  0  0  0
    9.1874    7.4137    0.0000 C   0  0
   10.5749    7.4035    0.0000 C   0  0
   10.5809    8.2073    0.0000 C   0  0
    9.8878    8.6187    0.0000 C   0  0  2  0  0  0
    9.8926    9.4273    0.0000 C   0  0
   10.5953    9.8275    0.0000 C   0  0
    9.1947    9.8359    0.0000 C   0  0
   11.2931    9.4191    0.0000 C   0  0
   11.9958    9.8192    0.0000 C   0  0
   12.6937    9.4108    0.0000 C   0  0
   13.3963    9.8110    0.0000 C   0  0
   12.6889    8.6022    0.0000 C   0  0
    9.1873    9.0266    0.0000 C   0  0
    5.0000    5.7994    0.0000 O   0  0
    7.0881    7.8260    0.0000 C   0  0
    6.3898    5.0000    0.0000 C   0  0
   11.9888   10.6316    0.0000 C   0  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 28  1  1
  1  2  1  0
  1  4  1  0
  2 27  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  3 29  1  0
 14 15  1  0
 22 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030139

> <Synonyms>
LMST01030139

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030139

> <Canonical_Smiles>
CC(C)C(=C)CCC(C)[C@H]1CCC2C3CCC4C(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27499

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.7000    6.9041    0.0000 C   0  0
    5.7000    6.0951    0.0000 C   0  0  1  0  0  0
    6.3983    5.6947    0.0000 C   0  0
    6.3983    7.3127    0.0000 C   0  0
    7.0965    6.9041    0.0000 C   0  0  1  0  0  0
    7.0975    6.0951    0.0000 C   0  0
    7.7948    5.6937    0.0000 C   0  0
    8.4955    6.0968    0.0000 C   0  0
    7.7928    7.3118    0.0000 C   0  0
    8.4903    6.9036    0.0000 C   0  0
    8.4980    8.5171    0.0000 C   0  0
    7.7936    8.1176    0.0000 C   0  0
    9.1955    8.1089    0.0000 C   0  0  1  0  0  0
    9.1896    7.3048    0.0000 C   0  0
   10.5779    7.2946    0.0000 C   0  0
   10.5839    8.0988    0.0000 C   0  0
    9.8904    8.5104    0.0000 C   0  0  2  0  0  0
    9.8952    9.3194    0.0000 C   0  0
   10.5982    9.7198    0.0000 C   0  0
    9.1970    9.7282    0.0000 C   0  0
    5.0000    5.6896    0.0000 O   0  0
    7.0893    7.7132    0.0000 C   0  0
    9.1895    8.9186    0.0000 C   0  0
    5.9860    5.0000    0.0000 C   0  0
    6.7951    5.0000    0.0000 C   0  0
   11.2964    9.3112    0.0000 C   0  0
   11.9994    9.7115    0.0000 C   0  0
   12.6978    9.3029    0.0000 C   0  0
   13.4008    9.7032    0.0000 C   0  0
   12.6930    8.4938    0.0000 C   0  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  9 12  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 21  1  1
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
  5 22  1  1
 17 13  1  0
 13 23  1  1
 14 15  1  0
  3 24  1  0
  7  8  1  0
  3 25  1  0
 17 18  1  1
 19 26  1  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030140

> <Synonyms>
LMST01030140

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030140

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27500

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.6998    6.2142    0.0000 C   0  0
    5.6998    5.4054    0.0000 C   0  0  1  0  0  0
    6.3980    5.0051    0.0000 C   0  0
    6.3980    6.6227    0.0000 C   0  0
    7.0960    6.2142    0.0000 C   0  0  1  0  0  0
    7.0970    5.4054    0.0000 C   0  0
    7.7941    5.0041    0.0000 C   0  0
    8.4946    5.4072    0.0000 C   0  0
    7.7921    6.6218    0.0000 C   0  0
    8.4894    6.2137    0.0000 C   0  0
    8.4971    7.8268    0.0000 C   0  0
    7.7928    7.4275    0.0000 C   0  0
    9.1944    7.4187    0.0000 C   0  0  1  0  0  0
    9.1885    6.6148    0.0000 C   0  0
   10.5765    6.6046    0.0000 C   0  0
   10.5825    7.4087    0.0000 C   0  0
    9.8891    7.8201    0.0000 C   0  0  2  0  0  0
    9.8939    8.6289    0.0000 C   0  0
   10.5968    9.0292    0.0000 C   0  0
    9.1959    9.0376    0.0000 C   0  0
   11.2948    8.6207    0.0000 C   0  0  2  0  0  0
   11.9977    9.0209    0.0000 C   0  0  1  0  0  0
   12.6958    8.6123    0.0000 C   0  0
   13.3986    9.0127    0.0000 C   0  0
   12.6910    7.8035    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    7.0887    7.0231    0.0000 C   0  0
    9.1884    8.2281    0.0000 C   0  0
   12.0025    9.8297    0.0000 C   0  0
   11.2882    7.8155    0.0000 C   0  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 26  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  5 27  1  1
 17 13  1  0
 13 28  1  1
 14 15  1  0
 22 29  1  6
  7  8  1  0
 21 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030141

> <Synonyms>
LMST01030141

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030141

> <Canonical_Smiles>
CC(C)[C@@H](C)[C@H](C)CC(C)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27501

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7034    6.2142    0.0000 C   0  0  1  0  0  0
    5.7034    7.0264    0.0000 C   0  0
    6.4044    5.8122    0.0000 C   0  0  2  0  0  0
    6.4044    7.4367    0.0000 C   0  0
    7.1054    7.0264    0.0000 C   0  0  1  0  0  0
    7.1065    6.2142    0.0000 C   0  0  1  0  0  0
    7.8065    5.8112    0.0000 C   0  0
    8.5100    6.2161    0.0000 C   0  0
    7.8044    7.4357    0.0000 C   0  0
    8.5085    7.0236    0.0000 C   0  0
    8.5163    8.6524    0.0000 C   0  0
    7.8052    8.2493    0.0000 C   0  0
    9.2205    8.2404    0.0000 C   0  0  1  0  0  0
    9.2104    7.4243    0.0000 C   0  0
   10.6208    7.4069    0.0000 C   0  0
   10.6308    8.2231    0.0000 C   0  0
    9.9285    8.6422    0.0000 C   0  0
    6.3966    5.0000    0.0000 C   0  0
    7.0981    7.8386    0.0000 C   0  0
    9.2148    9.0529    0.0000 C   0  0
    9.9204    9.4549    0.0000 C   0  0
    9.2148    9.8610    0.0000 C   0  0
   10.6218    9.8651    0.0000 C   0  0
   11.3233    9.4590    0.0000 C   0  0
   12.0247    9.8692    0.0000 C   0  0
   12.7262    9.4631    0.0000 C   0  0
   12.7221    8.6509    0.0000 C   0  0
   13.4277    9.8733    0.0000 C   0  0
   12.0230   10.6814    0.0000 C   0  0
   11.3191    8.6468    0.0000 C   0  0
    5.0000    5.8081    0.0000 O   0  0
 15 16  1  0
 16 17  1  0
  7  8  1  0
  3 18  1  6
  8 10  1  0
  5 19  1  1
  9 10  1  0
 13 20  1  1
 14 15  1  0
  3  6  1  0
 17 21  2  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 21 23  1  0
  2  1  1  0
 23 24  1  0
  9 12  1  0
 24 25  1  0
 10 14  1  0
 25 26  1  0
 13 11  1  0
 26 27  1  0
 11 12  1  0
 26 28  1  0
 13 14  1  0
 25 29  1  0
 24 30  1  0
  2  4  1  0
  1 31  1  1
  1  3  1  0
  5  9  1  0
  6  7  1  1
 13 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030142

> <Synonyms>
LMST01030142

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030142

> <Canonical_Smiles>
CC(C)C(C)C(C)C\C(=C\1/CCC2C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)\C

> <MMDid>
27502

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.0000    5.7436    0.0000 O   0  0
    5.7026    6.1493    0.0000 C   0  0  1  0  0  0
    5.7026    6.9606    0.0000 C   0  0
    6.4027    5.7477    0.0000 C   0  0  1  0  0  0
    6.4027    7.3703    0.0000 C   0  0
    7.1029    6.9606    0.0000 C   0  0  1  0  0  0
    7.1040    6.1493    0.0000 C   0  0  1  0  0  0
    7.8031    5.7468    0.0000 C   0  0
    8.5058    6.1511    0.0000 C   0  0
    7.8011    7.3693    0.0000 C   0  0
    8.5043    6.9578    0.0000 C   0  0
    8.5121    8.5847    0.0000 C   0  0
    7.8018    8.1820    0.0000 C   0  0
    9.2155    8.1731    0.0000 C   0  0  1  0  0  0
    9.2055    7.3579    0.0000 C   0  0
   10.6141    7.3406    0.0000 C   0  0
   10.6242    8.1558    0.0000 C   0  0
    9.9227    8.5744    0.0000 C   0  0  2  0  0  0
    9.2098    8.9847    0.0000 C   0  0
    9.9146    9.3862    0.0000 C   0  0
    9.2098    9.7918    0.0000 C   0  0
   10.6152    9.7959    0.0000 C   0  0
   12.0165    9.8000    0.0000 C   0  0  1  0  0  0
   12.7171    9.3943    0.0000 C   0  0
   12.7130    8.5831    0.0000 C   0  0
   13.4178    9.8041    0.0000 C   0  0
    7.0956    7.7759    0.0000 C   0  0
   11.3118    9.3943    0.0000 C   0  0
   12.0124   10.6113    0.0000 C   0  0
    6.6031    5.0000    0.0000 O   0  0
    6.0382    5.1164    0.0000 C   0  0
  4  7  1  0
  6  5  1  0
  6  7  1  0
 14 18  1  0
 16 17  1  0
 17 18  1  0
  6 27  1  1
 14 19  1  1
 15 16  1  0
  2  1  1  1
 18 20  1  1
  3  2  1  0
 20 21  1  0
  6 10  1  0
 20 22  1  0
 22 28  2  0
  7  8  1  1
 28 23  1  0
  8  9  1  0
 23 24  1  0
  9 11  1  0
 24 25  1  0
 10 11  1  0
 24 26  1  0
 23 29  1  1
  3  5  1  0
  4 30  1  1
 10 13  1  0
 11 15  1  0
 14 12  1  0
 12 13  1  0
 14 15  1  0
  4 31  1  6
  2  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030143

> <Synonyms>
LMST01030143

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030143

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\C(C)[C@H]1CCC2C3CC[C@H]4[C@@](C)(O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27503

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.6997    6.2141    0.0000 C   0  0
    5.6997    5.4053    0.0000 C   0  0  1  0  0  0
    6.3978    5.0050    0.0000 C   0  0
    6.3978    6.6225    0.0000 C   0  0
    7.0957    6.2141    0.0000 C   0  0  1  0  0  0
    7.0967    5.4053    0.0000 C   0  0
    7.7938    5.0041    0.0000 C   0  0
    8.4942    5.4071    0.0000 C   0  0
    7.7917    6.6215    0.0000 C   0  0
    8.4890    6.2135    0.0000 C   0  0
    8.4966    7.8264    0.0000 C   0  0
    7.7925    7.4271    0.0000 C   0  0
    9.1939    7.4184    0.0000 C   0  0  1  0  0  0
    9.1880    6.6146    0.0000 C   0  0
   10.5758    6.6044    0.0000 C   0  0
   10.5818    7.4083    0.0000 C   0  0
    9.8885    7.8197    0.0000 C   0  0  2  0  0  0
    9.8933    8.6284    0.0000 C   0  0
   10.5961    9.0287    0.0000 C   0  0
    9.1953    9.0370    0.0000 C   0  0
   11.2940    8.6202    0.0000 C   0  0
   11.9968    9.0203    0.0000 C   0  0
   12.6948    8.6118    0.0000 C   0  0
   13.3976    9.0121    0.0000 C   0  0
   12.6900    7.8031    0.0000 C   0  0
    9.1879    8.2277    0.0000 C   0  0
    7.0885    7.0228    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   11.2892    7.8115    0.0000 C   0  0
   12.0015    9.8291    0.0000 C   0  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2 28  1  1
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
 21 29  1  0
 17 13  1  0
 22 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030144

> <Synonyms>
LMST01030144

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030144

> <Canonical_Smiles>
CC(C)C(=C)C(C)CC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27504

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.6997    6.2141    0.0000 C   0  0
    5.6997    5.4054    0.0000 C   0  0  1  0  0  0
    6.3978    5.0051    0.0000 C   0  0
    6.3978    6.6225    0.0000 C   0  0
    7.0957    6.2141    0.0000 C   0  0  1  0  0  0
    7.0967    5.4054    0.0000 C   0  0
    7.7937    5.0041    0.0000 C   0  0
    8.4942    5.4071    0.0000 C   0  0
    7.7917    6.6215    0.0000 C   0  0
    8.4890    6.2136    0.0000 C   0  0
    8.4966    7.8264    0.0000 C   0  0
    7.7925    7.4272    0.0000 C   0  0
    9.1939    7.4184    0.0000 C   0  0  1  0  0  0
    9.1880    6.6146    0.0000 C   0  0
   10.5758    6.6044    0.0000 C   0  0
   10.5818    7.4083    0.0000 C   0  0
    9.8885    7.8198    0.0000 C   0  0  2  0  0  0
    9.8933    8.6285    0.0000 C   0  0
   10.5960    9.0287    0.0000 C   0  0
    9.1953    9.0371    0.0000 C   0  0
   11.2940    8.6202    0.0000 C   0  0
   11.9967    9.0204    0.0000 C   0  0
   12.6948    8.6119    0.0000 C   0  0
   13.3976    9.0122    0.0000 C   0  0
   12.6900    7.8032    0.0000 C   0  0
   12.0016    9.8291    0.0000 C   0  0
   11.2892    7.8115    0.0000 C   0  0
    9.1879    8.2277    0.0000 C   0  0
    7.0885    7.0228    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  2  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 22 26  1  0
 13 11  1  0
 21 27  1  0
 11 12  1  0
 13 28  1  1
 13 14  1  0
  5 29  1  1
  1  2  1  0
  1  4  1  0
  2 30  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030145

> <Synonyms>
LMST01030145

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030145

> <Canonical_Smiles>
CC(C)C(C)\C(=C\C(C)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)\C

> <MMDid>
27505

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.7096    6.8567    0.0000 C   0  0
    5.7096    6.0366    0.0000 C   0  0  1  0  0  0
    6.4174    5.6307    0.0000 C   0  0  2  0  0  0
    6.4174    7.2709    0.0000 C   0  0
    7.1252    6.8567    0.0000 C   0  0  1  0  0  0
    7.1262    6.0366    0.0000 C   0  0  1  0  0  0
    7.8331    5.6297    0.0000 C   0  0
    8.5433    6.0384    0.0000 C   0  0
    7.8310    7.2699    0.0000 C   0  0
    8.5381    6.8562    0.0000 C   0  0
    8.5458    8.4917    0.0000 C   0  0
    7.8318    8.0868    0.0000 C   0  0
    9.2529    8.0780    0.0000 C   0  0  1  0  0  0
    9.2469    7.2628    0.0000 C   0  0
   10.6542    7.2525    0.0000 C   0  0
   10.6603    8.0677    0.0000 C   0  0
    9.9573    8.4849    0.0000 C   0  0  2  0  0  0
    9.9621    9.3050    0.0000 C   0  0
   10.6748    9.7109    0.0000 C   0  0
    9.2544    9.7194    0.0000 C   0  0
    5.0000    5.6255    0.0000 O   0  0
    7.1178    7.6768    0.0000 C   0  0
    9.2468    8.8987    0.0000 C   0  0
   11.3826    9.2967    0.0000 C   0  0
   12.0951    9.7025    0.0000 C   0  0
   12.8030    9.2882    0.0000 C   0  0
   13.5157    9.6941    0.0000 C   0  0
   12.7981    8.4681    0.0000 C   0  0
   12.0881   10.5264    0.0000 C   0  0
    6.4174    5.0000    0.0000 C   0  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  9 12  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 21  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  1
 15 16  1  0
 16 17  1  0
  5 22  1  1
 17 13  1  0
 13 23  1  1
 14 15  1  0
 19 24  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  9 10  1  0
 25 29  1  0
 18 20  1  0
  3 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030146

> <Synonyms>
LMST01030146

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030146

> <Canonical_Smiles>
CC(C)C(C)CCC(C)[C@H]1CCC2C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27506

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.6995    6.2137    0.0000 C   0  0
    5.6995    5.4052    0.0000 C   0  0  1  0  0  0
    6.3974    5.0051    0.0000 C   0  0
    6.3974    6.6221    0.0000 C   0  0
    7.0952    6.2137    0.0000 C   0  0  1  0  0  0
    7.0961    5.4052    0.0000 C   0  0
    7.7930    5.0041    0.0000 C   0  0
    8.4932    5.4070    0.0000 C   0  0
    7.7909    6.6211    0.0000 C   0  0
    8.4880    6.2132    0.0000 C   0  0
    8.4956    7.8256    0.0000 C   0  0
    7.7917    7.4264    0.0000 C   0  0
    9.1927    7.4177    0.0000 C   0  0  1  0  0  0
    9.1868    6.6141    0.0000 C   0  0
   10.5742    6.6039    0.0000 C   0  0
   10.5801    7.4076    0.0000 C   0  0
    9.8871    7.8189    0.0000 C   0  0  2  0  0  0
    9.8919    8.6274    0.0000 C   0  0
   10.5945    9.0276    0.0000 C   0  0
    9.1942    9.0359    0.0000 C   0  0
   11.2922    8.6192    0.0000 C   0  0  1  0  0  0
   11.9948    9.0192    0.0000 C   0  0  1  0  0  0
   12.6926    8.6108    0.0000 C   0  0
   13.3952    9.0110    0.0000 C   0  0
   12.6878    7.8024    0.0000 C   0  0
    9.1867    8.2268    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
    7.0879    7.0263    0.0000 C   0  0
   11.9878    9.8315    0.0000 C   0  0
   11.2874    7.8107    0.0000 C   0  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 28  1  1
  1  2  1  0
  1  4  1  0
  2 27  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 22 29  1  6
 14 15  1  0
 21 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030147

> <Synonyms>
LMST01030147

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030147

> <Canonical_Smiles>
CC(C)[C@@H](C)[C@@H](C)CC(C)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27507

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7046    6.8623    0.0000 C   0  0
    5.7046    6.0479    0.0000 C   0  0  1  0  0  0
    6.4076    5.6449    0.0000 C   0  0  2  0  0  0
    6.4076    7.2736    0.0000 C   0  0
    7.1104    6.8623    0.0000 C   0  0  1  0  0  0
    7.1114    6.0479    0.0000 C   0  0  1  0  0  0
    7.8134    5.6439    0.0000 C   0  0
    8.5187    6.0497    0.0000 C   0  0
    7.8113    7.2727    0.0000 C   0  0
    8.5134    6.8618    0.0000 C   0  0
    8.5211    8.4860    0.0000 C   0  0
    7.8121    8.0839    0.0000 C   0  0
    9.2233    8.0751    0.0000 C   0  0  1  0  0  0
    9.2174    7.2657    0.0000 C   0  0
   10.6148    7.2554    0.0000 C   0  0
   10.6209    8.0650    0.0000 C   0  0
    9.9228    8.4792    0.0000 C   0  0  2  0  0  0
    9.9276    9.2936    0.0000 C   0  0
   10.6353    9.6967    0.0000 C   0  0
    9.2247    9.7051    0.0000 C   0  0
   11.3381    9.2853    0.0000 C   0  0
   12.0458    9.6883    0.0000 C   0  0
   12.7487    9.2769    0.0000 C   0  0
   13.4564    9.6800    0.0000 C   0  0
   12.7439    8.4626    0.0000 C   0  0
   12.0506   10.5027    0.0000 C   0  0
    9.2173    8.8901    0.0000 C   0  0
    7.1031    7.6767    0.0000 C   0  0
    5.0000    5.6397    0.0000 O   0  0
    6.4076    5.0000    0.0000 C   0  0
   11.3333    8.4710    0.0000 C   0  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 22 26  1  0
 13 11  1  0
 11 12  1  0
 13 27  1  1
 13 14  1  0
  5 28  1  1
  1  2  1  0
  1  4  1  0
  2 29  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  1
 15 16  1  0
 16 17  1  0
  3 30  1  6
 21 31  1  0
 17 13  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01030148

> <Synonyms>
LMST01030148

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01030148

> <Canonical_Smiles>
CC(C)C(C)C(C)CC(C)[C@H]1CCC2C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27508

> <Molecular_Formula>
C30H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.417465

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    7.9700    6.2894    0.0000 C   0  0  2  0  0  0
    7.9653    8.0195    0.0000 C   0  0
    7.2163    7.5828    0.0000 C   0  0
    7.2238    6.7182    0.0000 C   0  0  2  0  0  0
    8.7223    7.5914    0.0000 C   0  0  1  0  0  0
    8.7192    6.7259    0.0000 C   0  0  1  0  0  0
   10.2172    6.7207    0.0000 C   0  0
   10.2203    7.5862    0.0000 C   0  0
    9.4728    8.0241    0.0000 C   0  0  2  0  0  0
    8.7223    8.3262    0.0000 C   0  0
    9.4635    8.8655    0.0000 C   0  0  1  0  0  0
   10.2088    9.2887    0.0000 C   0  0
   10.9388    8.8638    0.0000 C   0  0
   11.6718    9.2835    0.0000 C   0  0  2  0  0  0
   12.4018    8.8587    0.0000 C   0  0
   13.1347    9.2784    0.0000 C   0  0
   12.4018    8.0045    0.0000 C   0  0
    6.4794    6.2894    0.0000 C   0  0  2  0  0  0
    6.4794    5.4288    0.0000 C   0  0
    7.2238    5.0000    0.0000 C   0  0
    7.9700    5.4288    0.0000 C   0  0
    5.7397    6.7164    0.0000 C   0  0
    5.0000    6.2894    0.0000 C   0  0
    5.0000    5.4353    0.0000 C   0  0
    5.7397    5.0083    0.0000 C   0  0
    6.4794    6.9936    0.0000 C   0  0
    8.8042    9.2803    0.0000 C   0  0
   11.6718    9.8572    0.0000 C   0  0
   12.0736   10.2591    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 27  1  6
 14 28  1  1
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040000

> <Synonyms>
LMST01040000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040000

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27509

> <Molecular_Formula>
C29H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.4069

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3705    7.4167    0.0000 C   0  0
    5.5715    6.9553    0.0000 C   0  0
    5.5715    6.0328    0.0000 C   0  0
    6.3705    5.5714    0.0000 C   0  0
    7.1695    6.0328    0.0000 C   0  0  2  0  0  0
    7.9684    5.5714    0.0000 C   0  0
    8.7675    6.0328    0.0000 C   0  0
    8.7675    6.9553    0.0000 C   0  0
    7.9684    7.4167    0.0000 C   0  0  1  0  0  0
    7.1695    6.9553    0.0000 C   0  0  1  0  0  0
    7.9684    8.3392    0.0000 C   0  0
    8.7675    8.8006    0.0000 C   0  0
    9.5664    8.3392    0.0000 C   0  0  1  0  0  0
    9.5664    7.4167    0.0000 C   0  0  1  0  0  0
   11.1644    7.4167    0.0000 C   0  0
   11.1644    8.3392    0.0000 C   0  0
   10.3654    8.8006    0.0000 C   0  0  2  0  0  0
    9.5664    9.0543    0.0000 C   0  0
    7.1695    7.6013    0.0000 C   0  0
   10.3654    9.5386    0.0000 C   0  0  2  0  0  0
    9.6141    9.7399    0.0000 C   0  0
   11.0046    9.9076    0.0000 C   0  0
   11.6438    9.5386    0.0000 C   0  0
   12.2830    9.9076    0.0000 C   0  0
   12.9220    9.5386    0.0000 C   0  0
   13.5613    9.9076    0.0000 C   0  0
   12.9220    8.9156    0.0000 C   0  0
   12.2815   10.4378    0.0000 C   0  0
   12.6362   10.9298    0.0000 C   0  0
    6.3705    5.0000    0.0000 C   0  0
    5.0000    5.7029    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  4 30  1  0
  3 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040119

> <Synonyms>
LMST01040119

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040119

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)C(O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C

> <MMDid>
27510

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3499    6.8176    0.0000 C   0  0
    5.5629    6.3631    0.0000 C   0  0
    5.5629    5.4544    0.0000 C   0  0  1  0  0  0
    6.3499    5.0000    0.0000 C   0  0
    7.1369    5.4544    0.0000 C   0  0
    7.9238    5.0000    0.0000 C   0  0
    8.7109    5.4544    0.0000 C   0  0
    8.7109    6.3631    0.0000 C   0  0
    7.9238    6.8176    0.0000 C   0  0  1  0  0  0
    7.1369    6.3631    0.0000 C   0  0  1  0  0  0
    7.9238    7.7262    0.0000 C   0  0
    8.7109    8.1807    0.0000 C   0  0
    9.4977    7.7262    0.0000 C   0  0  1  0  0  0
    9.4977    6.8176    0.0000 C   0  0  1  0  0  0
   11.0718    6.8176    0.0000 C   0  0
   11.0718    7.7262    0.0000 C   0  0
   10.2848    8.1807    0.0000 C   0  0  2  0  0  0
    9.4977    8.4306    0.0000 C   0  0
    7.1369    6.9994    0.0000 C   0  0
   10.2848    8.9076    0.0000 C   0  0  2  0  0  0
    9.5448    9.1059    0.0000 C   0  0
   10.9144    9.2711    0.0000 C   0  0
   11.5440    8.9076    0.0000 C   0  0
   12.1735    9.2711    0.0000 C   0  0  2  0  0  0
   12.8030    8.9076    0.0000 C   0  0
   13.4327    9.2711    0.0000 C   0  0
   12.8030    8.2939    0.0000 C   0  0
   12.1721    9.7933    0.0000 C   0  0
   12.5215   10.2779    0.0000 C   0  0
    5.0000    5.1295    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  1
 28 29  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040120

> <Synonyms>
LMST01040120

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040120

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27511

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3522    6.8206    0.0000 C   0  0
    5.5639    6.3654    0.0000 C   0  0
    5.5639    5.4552    0.0000 C   0  0
    6.3522    5.0000    0.0000 C   0  0
    7.1404    5.4552    0.0000 C   0  0
    7.9287    5.0000    0.0000 C   0  0
    8.7171    5.4552    0.0000 C   0  0
    8.7171    6.3654    0.0000 C   0  0  2  0  0  0
    7.9287    6.8206    0.0000 C   0  0  1  0  0  0
    7.1404    6.3654    0.0000 C   0  0  1  0  0  0
    7.9287    7.7308    0.0000 C   0  0
    8.7171    8.1860    0.0000 C   0  0
    9.5053    7.7308    0.0000 C   0  0  1  0  0  0
    9.5053    6.8206    0.0000 C   0  0  1  0  0  0
   11.0820    6.8206    0.0000 C   0  0
   11.0820    7.7308    0.0000 C   0  0
   10.2937    8.1860    0.0000 C   0  0  2  0  0  0
    9.5053    8.4363    0.0000 C   0  0
    7.1404    7.0028    0.0000 C   0  0
   10.2937    8.9142    0.0000 C   0  0  2  0  0  0
    9.5524    9.1127    0.0000 C   0  0
   10.9243    9.2782    0.0000 C   0  0
   11.5549    8.9142    0.0000 C   0  0
   12.1855    9.2782    0.0000 C   0  0
   12.8161    8.9142    0.0000 C   0  0
   13.4468    9.2782    0.0000 C   0  0
   12.8161    8.2994    0.0000 C   0  0
   12.1841    9.8013    0.0000 C   0  0
   12.5341   10.2867    0.0000 C   0  0
    5.0000    5.1297    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040121

> <Synonyms>
LMST01040121

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040121

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C

> <MMDid>
27512

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3522    6.8206    0.0000 C   0  0
    5.5639    6.3654    0.0000 C   0  0
    5.5639    5.4552    0.0000 C   0  0  1  0  0  0
    6.3522    5.0000    0.0000 C   0  0
    7.1404    5.4552    0.0000 C   0  0
    7.9287    5.0000    0.0000 C   0  0
    8.7171    5.4552    0.0000 C   0  0
    8.7171    6.3654    0.0000 C   0  0  2  0  0  0
    7.9287    6.8206    0.0000 C   0  0  1  0  0  0
    7.1404    6.3654    0.0000 C   0  0  1  0  0  0
    7.9287    7.7308    0.0000 C   0  0
    8.7171    8.1860    0.0000 C   0  0
    9.5053    7.7308    0.0000 C   0  0  1  0  0  0
    9.5053    6.8206    0.0000 C   0  0  1  0  0  0
   11.0820    6.8206    0.0000 C   0  0
   11.0820    7.7308    0.0000 C   0  0
   10.2937    8.1860    0.0000 C   0  0  2  0  0  0
    9.5053    8.4363    0.0000 C   0  0
    7.1404    7.0028    0.0000 C   0  0
   10.2937    8.9142    0.0000 C   0  0  2  0  0  0
    9.5524    9.1127    0.0000 C   0  0
   10.9243    9.2782    0.0000 C   0  0
   11.5549    8.9142    0.0000 C   0  0
   12.1855    9.2782    0.0000 C   0  0  2  0  0  0
   12.8161    8.9142    0.0000 C   0  0
   13.4468    9.2782    0.0000 C   0  0
   12.8161    8.2994    0.0000 C   0  0
    5.0000    5.1297    0.0000 O   0  0
   12.1841    9.8013    0.0000 C   0  0
   12.5341   10.2867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040124

> <Synonyms>
LMST01040124

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040124

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=C)C

> <MMDid>
27513

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3595    6.9808    0.0000 C   0  0
    5.5669    6.5231    0.0000 C   0  0
    5.5669    5.6080    0.0000 C   0  0  1  0  0  0
    6.3595    5.1503    0.0000 C   0  0
    7.1520    5.6080    0.0000 C   0  0  2  0  0  0
    7.9446    5.1503    0.0000 C   0  0
    8.7373    5.6080    0.0000 C   0  0
    8.7373    6.5231    0.0000 C   0  0
    7.9446    6.9808    0.0000 C   0  0  1  0  0  0
    7.1520    6.5231    0.0000 C   0  0  1  0  0  0
    7.9446    7.8959    0.0000 C   0  0
    8.7373    8.3536    0.0000 C   0  0
    9.5297    7.8959    0.0000 C   0  0  1  0  0  0
    9.5297    6.9808    0.0000 C   0  0  1  0  0  0
   11.1149    6.9808    0.0000 C   0  0
   11.1149    7.8959    0.0000 C   0  0
   10.3224    8.3536    0.0000 C   0  0  2  0  0  0
    9.5297    8.6053    0.0000 C   0  0
    7.1520    7.1639    0.0000 C   0  0
   10.3224    9.0857    0.0000 C   0  0  2  0  0  0
    9.5771    9.2854    0.0000 C   0  0
   10.9564    9.4517    0.0000 C   0  0
   11.5905    9.0857    0.0000 C   0  0
   12.2245    9.4517    0.0000 C   0  0  1  0  0  0
   12.8585    9.0857    0.0000 C   0  0
   13.4926    9.4517    0.0000 C   0  0
   12.8585    8.4676    0.0000 C   0  0
    5.0000    5.2808    0.0000 O   0  0
   12.2231    9.9776    0.0000 C   0  0
   12.5749   10.4657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040125

> <Synonyms>
LMST01040125

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040125

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27514

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3615    6.9837    0.0000 C   0  0
    5.5678    6.5253    0.0000 C   0  0
    5.5678    5.6089    0.0000 C   0  0  1  0  0  0
    6.3615    5.1505    0.0000 C   0  0
    7.1552    5.6089    0.0000 C   0  0  2  0  0  0
    7.9489    5.1505    0.0000 C   0  0
    8.7427    5.6089    0.0000 C   0  0
    8.7427    6.5253    0.0000 C   0  0  2  0  0  0
    7.9489    6.9837    0.0000 C   0  0  1  0  0  0
    7.1552    6.5253    0.0000 C   0  0  1  0  0  0
    7.9489    7.9001    0.0000 C   0  0
    8.7427    8.3585    0.0000 C   0  0
    9.5363    7.9001    0.0000 C   0  0  1  0  0  0
    9.5363    6.9837    0.0000 C   0  0  1  0  0  0
   11.1239    6.9837    0.0000 C   0  0
   11.1239    7.9001    0.0000 C   0  0
   10.3302    8.3585    0.0000 C   0  0  2  0  0  0
    9.5363    8.6105    0.0000 C   0  0
    7.1552    7.1671    0.0000 C   0  0
   10.3302    9.0917    0.0000 C   0  0  2  0  0  0
    9.5838    9.2916    0.0000 C   0  0
   10.9651    9.4582    0.0000 C   0  0
   11.6001    9.0917    0.0000 C   0  0
   12.2351    9.4582    0.0000 C   0  0  1  0  0  0
   12.8699    9.0917    0.0000 C   0  0
   13.5050    9.4582    0.0000 C   0  0
   12.8699    8.4727    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
   12.2336    9.9849    0.0000 C   0  0
   12.5860   10.4737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040127

> <Synonyms>
LMST01040127

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040127

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27515

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3615    6.9837    0.0000 C   0  0
    5.5678    6.5253    0.0000 C   0  0
    5.5678    5.6089    0.0000 C   0  0  1  0  0  0
    6.3615    5.1505    0.0000 C   0  0
    7.1552    5.6089    0.0000 C   0  0  2  0  0  0
    7.9489    5.1505    0.0000 C   0  0
    8.7427    5.6089    0.0000 C   0  0
    8.7427    6.5253    0.0000 C   0  0  2  0  0  0
    7.9489    6.9837    0.0000 C   0  0  1  0  0  0
    7.1552    6.5253    0.0000 C   0  0  1  0  0  0
    7.9489    7.9001    0.0000 C   0  0
    8.7427    8.3585    0.0000 C   0  0
    9.5363    7.9001    0.0000 C   0  0  1  0  0  0
    9.5363    6.9837    0.0000 C   0  0  1  0  0  0
   11.1239    6.9837    0.0000 C   0  0
   11.1239    7.9001    0.0000 C   0  0
   10.3302    8.3585    0.0000 C   0  0  2  0  0  0
    9.5363    8.6105    0.0000 C   0  0
    7.1552    7.1671    0.0000 C   0  0
   10.3302    9.0917    0.0000 C   0  0  2  0  0  0
    9.5838    9.2916    0.0000 C   0  0
   10.9651    9.4582    0.0000 C   0  0
   11.6001    9.0917    0.0000 C   0  0
   12.2351    9.4582    0.0000 C   0  0  2  0  0  0
   12.8699    9.0917    0.0000 C   0  0
   13.5050    9.4582    0.0000 C   0  0
   12.8699    8.4727    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
   12.2336    9.9849    0.0000 C   0  0
   12.5860   10.4737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040128

> <Synonyms>
LMST01040128

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040128

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27516

> <Molecular_Formula>
C29H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.401815

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3522    6.8206    0.0000 C   0  0
    5.5639    6.3654    0.0000 C   0  0
    5.5639    5.4552    0.0000 C   0  0  1  0  0  0
    6.3522    5.0000    0.0000 C   0  0
    7.1404    5.4552    0.0000 C   0  0
    7.9287    5.0000    0.0000 C   0  0
    8.7171    5.4552    0.0000 C   0  0
    8.7171    6.3654    0.0000 C   0  0  2  0  0  0
    7.9287    6.8206    0.0000 C   0  0  1  0  0  0
    7.1404    6.3654    0.0000 C   0  0  1  0  0  0
    7.9287    7.7308    0.0000 C   0  0
    8.7171    8.1860    0.0000 C   0  0
    9.5053    7.7308    0.0000 C   0  0  1  0  0  0
    9.5053    6.8206    0.0000 C   0  0  1  0  0  0
   11.0820    6.8206    0.0000 C   0  0
   11.0820    7.7308    0.0000 C   0  0
   10.2937    8.1860    0.0000 C   0  0  2  0  0  0
    9.5053    8.4363    0.0000 C   0  0
    7.1404    7.0028    0.0000 C   0  0
   10.2937    8.9142    0.0000 C   0  0  2  0  0  0
    9.5524    9.1127    0.0000 C   0  0
   10.9243    9.2782    0.0000 C   0  0
   11.5549    8.9142    0.0000 C   0  0
   12.1855    9.2782    0.0000 C   0  0
   12.8161    8.9142    0.0000 C   0  0
   13.4468    9.2782    0.0000 C   0  0
   12.8161    8.2994    0.0000 C   0  0
    5.0000    5.1297    0.0000 O   0  0
   12.1841    9.8013    0.0000 C   0  0
   12.5341   10.2867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040131

> <Synonyms>
LMST01040131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040131

> <Canonical_Smiles>
CCC(=C(C)C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27517

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3522    6.8206    0.0000 C   0  0
    5.5639    6.3654    0.0000 C   0  0
    5.5639    5.4552    0.0000 C   0  0  1  0  0  0
    6.3522    5.0000    0.0000 C   0  0
    7.1404    5.4552    0.0000 C   0  0
    7.9287    5.0000    0.0000 C   0  0
    8.7171    5.4552    0.0000 C   0  0
    8.7171    6.3654    0.0000 C   0  0  2  0  0  0
    7.9287    6.8206    0.0000 C   0  0  1  0  0  0
    7.1404    6.3654    0.0000 C   0  0  1  0  0  0
    7.9287    7.7308    0.0000 C   0  0
    8.7171    8.1860    0.0000 C   0  0
    9.5053    7.7308    0.0000 C   0  0  1  0  0  0
    9.5053    6.8206    0.0000 C   0  0  1  0  0  0
   11.0820    6.8206    0.0000 C   0  0
   11.0820    7.7308    0.0000 C   0  0
   10.2937    8.1860    0.0000 C   0  0  2  0  0  0
    9.5053    8.4363    0.0000 C   0  0
    7.1404    7.0028    0.0000 C   0  0
   10.2937    8.9142    0.0000 C   0  0  2  0  0  0
    9.5524    9.1127    0.0000 C   0  0
   10.9243    9.2782    0.0000 C   0  0
   11.5549    8.9142    0.0000 C   0  0
   12.1855    9.2782    0.0000 C   0  0  2  0  0  0
   12.8161    8.9142    0.0000 C   0  0
   13.4468    9.2782    0.0000 C   0  0
   12.8161    8.2994    0.0000 C   0  0
    5.0000    5.1297    0.0000 O   0  0
   12.1841    9.8013    0.0000 C   0  0
   12.5341   10.2867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040132

> <Synonyms>
LMST01040132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040132

> <Canonical_Smiles>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=C)C

> <MMDid>
27518

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    6.9734    0.0000 C   0  0
    5.5648    6.5174    0.0000 C   0  0
    5.5648    5.6057    0.0000 C   0  0  1  0  0  0
    6.3544    5.1497    0.0000 C   0  0
    7.1440    5.6057    0.0000 C   0  0  2  0  0  0
    7.9336    5.1497    0.0000 C   0  0
    8.7233    5.6057    0.0000 C   0  0
    8.7233    6.5174    0.0000 C   0  0
    7.9336    6.9734    0.0000 C   0  0  1  0  0  0
    7.1440    6.5174    0.0000 C   0  0  1  0  0  0
    7.9336    7.8851    0.0000 C   0  0
    8.7233    8.3410    0.0000 C   0  0
    9.5127    7.8851    0.0000 C   0  0  1  0  0  0
    9.5127    6.9734    0.0000 C   0  0
   11.0920    6.9734    0.0000 C   0  0
   11.0920    7.8851    0.0000 C   0  0
   10.3024    8.3410    0.0000 C   0  0  2  0  0  0
    9.5127    8.5918    0.0000 C   0  0
    7.1440    7.1558    0.0000 C   0  0
   10.3024    9.0704    0.0000 C   0  0  2  0  0  0
    9.5599    9.2693    0.0000 C   0  0
   10.9341    9.4351    0.0000 C   0  0
   11.5658    9.0704    0.0000 C   0  0
   12.1974    9.4351    0.0000 C   0  0  1  0  0  0
   12.8290    9.0704    0.0000 C   0  0
   13.4608    9.4351    0.0000 C   0  0
   12.8290    8.4546    0.0000 C   0  0
    5.0000    5.2797    0.0000 O   0  0
   12.1960    9.9590    0.0000 C   0  0
   12.5465   10.4452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040134

> <Synonyms>
LMST01040134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040134

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27519

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3615    6.9837    0.0000 C   0  0
    5.5678    6.5253    0.0000 C   0  0
    5.5678    5.6089    0.0000 C   0  0  1  0  0  0
    6.3615    5.1505    0.0000 C   0  0
    7.1552    5.6089    0.0000 C   0  0  2  0  0  0
    7.9489    5.1505    0.0000 C   0  0
    8.7427    5.6089    0.0000 C   0  0
    8.7427    6.5253    0.0000 C   0  0  2  0  0  0
    7.9489    6.9837    0.0000 C   0  0  1  0  0  0
    7.1552    6.5253    0.0000 C   0  0  1  0  0  0
    7.9489    7.9001    0.0000 C   0  0
    8.7427    8.3585    0.0000 C   0  0
    9.5363    7.9001    0.0000 C   0  0  1  0  0  0
    9.5363    6.9837    0.0000 C   0  0  1  0  0  0
   11.1239    6.9837    0.0000 C   0  0
   11.1239    7.9001    0.0000 C   0  0
   10.3302    8.3585    0.0000 C   0  0  2  0  0  0
    9.5363    8.6105    0.0000 C   0  0
    7.1552    7.1671    0.0000 C   0  0
   10.3302    9.0917    0.0000 C   0  0  2  0  0  0
    9.5838    9.2916    0.0000 C   0  0
   10.9651    9.4582    0.0000 C   0  0
   11.6001    9.0917    0.0000 C   0  0
   12.2351    9.4582    0.0000 C   0  0  2  0  0  0
   12.8699    9.0917    0.0000 C   0  0
   13.5050    9.4582    0.0000 C   0  0
   12.8699    8.4727    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
   12.2336    9.9849    0.0000 C   0  0
   12.5860   10.4737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040135

> <Synonyms>
LMST01040135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040135

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=C)C

> <MMDid>
27520

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3595    6.9808    0.0000 C   0  0
    5.5669    6.5231    0.0000 C   0  0
    5.5669    5.6080    0.0000 C   0  0  1  0  0  0
    6.3595    5.1503    0.0000 C   0  0
    7.1520    5.6080    0.0000 C   0  0  2  0  0  0
    7.9446    5.1503    0.0000 C   0  0
    8.7373    5.6080    0.0000 C   0  0
    8.7373    6.5231    0.0000 C   0  0
    7.9446    6.9808    0.0000 C   0  0  1  0  0  0
    7.1520    6.5231    0.0000 C   0  0  1  0  0  0
    7.9446    7.8959    0.0000 C   0  0
    8.7373    8.3536    0.0000 C   0  0
    9.5297    7.8959    0.0000 C   0  0  1  0  0  0
    9.5297    6.9808    0.0000 C   0  0  1  0  0  0
   11.1149    6.9808    0.0000 C   0  0
   11.1149    7.8959    0.0000 C   0  0
   10.3224    8.3536    0.0000 C   0  0  2  0  0  0
    9.5297    8.6053    0.0000 C   0  0
    7.1520    7.1639    0.0000 C   0  0
   10.3224    9.0857    0.0000 C   0  0  2  0  0  0
    9.5771    9.2854    0.0000 C   0  0
   10.9564    9.4517    0.0000 C   0  0
   11.5905    9.0857    0.0000 C   0  0
   12.2245    9.4517    0.0000 C   0  0
   12.8585    9.0857    0.0000 C   0  0
   13.4926    9.4517    0.0000 C   0  0
   12.8585    8.4676    0.0000 C   0  0
    5.0000    5.2808    0.0000 O   0  0
   12.2231    9.9776    0.0000 C   0  0
   12.5749   10.4657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040136

> <Synonyms>
LMST01040136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040136

> <Canonical_Smiles>
CCC(=C(C)C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27521

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3595    6.9808    0.0000 C   0  0
    5.5669    6.5231    0.0000 C   0  0
    5.5669    5.6080    0.0000 C   0  0  1  0  0  0
    6.3595    5.1503    0.0000 C   0  0
    7.1520    5.6080    0.0000 C   0  0  2  0  0  0
    7.9446    5.1503    0.0000 C   0  0
    8.7373    5.6080    0.0000 C   0  0
    8.7373    6.5231    0.0000 C   0  0
    7.9446    6.9808    0.0000 C   0  0  1  0  0  0
    7.1520    6.5231    0.0000 C   0  0  1  0  0  0
    7.9446    7.8959    0.0000 C   0  0
    8.7373    8.3536    0.0000 C   0  0
    9.5297    7.8959    0.0000 C   0  0  1  0  0  0
    9.5297    6.9808    0.0000 C   0  0  1  0  0  0
   11.1149    6.9808    0.0000 C   0  0
   11.1149    7.8959    0.0000 C   0  0
   10.3224    8.3536    0.0000 C   0  0  2  0  0  0
    9.5297    8.6053    0.0000 C   0  0
    7.1520    7.1639    0.0000 C   0  0
   10.3224    9.0857    0.0000 C   0  0  2  0  0  0
    9.5771    9.2854    0.0000 C   0  0
   10.9564    9.4517    0.0000 C   0  0
   11.5905    9.0857    0.0000 C   0  0
   12.2245    9.4517    0.0000 C   0  0  2  0  0  0
   12.8585    9.0857    0.0000 C   0  0
   13.4926    9.4517    0.0000 C   0  0
   12.8585    8.4676    0.0000 C   0  0
    5.0000    5.2808    0.0000 O   0  0
   12.2231    9.9776    0.0000 C   0  0
   12.5749   10.4657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040137

> <Synonyms>
LMST01040137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040137

> <Canonical_Smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=C)C

> <MMDid>
27522

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3595    6.9808    0.0000 C   0  0
    5.5669    6.5231    0.0000 C   0  0
    5.5669    5.6080    0.0000 C   0  0  1  0  0  0
    6.3595    5.1503    0.0000 C   0  0
    7.1520    5.6080    0.0000 C   0  0  2  0  0  0
    7.9446    5.1503    0.0000 C   0  0
    8.7373    5.6080    0.0000 C   0  0
    8.7373    6.5231    0.0000 C   0  0
    7.9446    6.9808    0.0000 C   0  0  1  0  0  0
    7.1520    6.5231    0.0000 C   0  0  1  0  0  0
    7.9446    7.8959    0.0000 C   0  0
    8.7373    8.3536    0.0000 C   0  0
    9.5297    7.8959    0.0000 C   0  0  1  0  0  0
    9.5297    6.9808    0.0000 C   0  0  1  0  0  0
   11.1149    6.9808    0.0000 C   0  0
   11.1149    7.8959    0.0000 C   0  0
   10.3224    8.3536    0.0000 C   0  0  2  0  0  0
    9.5297    8.6053    0.0000 C   0  0
    7.1520    7.1639    0.0000 C   0  0
   10.3224    9.0857    0.0000 C   0  0  2  0  0  0
    9.5771    9.2854    0.0000 C   0  0
   10.9564    9.4517    0.0000 C   0  0
   11.5905    9.0857    0.0000 C   0  0
   12.2245    9.4517    0.0000 C   0  0  2  0  0  0
   12.8585    9.0857    0.0000 C   0  0
   13.4926    9.4517    0.0000 C   0  0
   12.8585    8.4676    0.0000 C   0  0
    5.0000    5.2808    0.0000 O   0  0
   12.2231    9.9776    0.0000 C   0  0
   12.5749   10.4657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040138

> <Synonyms>
LMST01040138

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040138

> <Canonical_Smiles>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=C)C

> <MMDid>
27523

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3591    6.9803    0.0000 C   0  0
    5.5668    6.5227    0.0000 C   0  0
    5.5668    5.6078    0.0000 C   0  0  1  0  0  0
    6.3591    5.1503    0.0000 C   0  0
    7.1515    5.6078    0.0000 C   0  0  2  0  0  0
    7.9438    5.1503    0.0000 C   0  0
    8.7363    5.6078    0.0000 C   0  0
    8.7363    6.5227    0.0000 C   0  0  2  0  0  0
    7.9438    6.9803    0.0000 C   0  0
    7.1515    6.5227    0.0000 C   0  0  1  0  0  0
    7.9438    7.8952    0.0000 C   0  0
    8.7363    8.3527    0.0000 C   0  0
    9.5285    7.8952    0.0000 C   0  0  1  0  0  0
    9.5285    6.9803    0.0000 C   0  0  1  0  0  0
   11.1134    6.9803    0.0000 C   0  0
   11.1134    7.8952    0.0000 C   0  0
   10.3210    8.3527    0.0000 C   0  0  2  0  0  0
    9.5285    8.6043    0.0000 C   0  0
    7.1515    7.1634    0.0000 C   0  0
   10.3210    9.0846    0.0000 C   0  0  2  0  0  0
    9.5759    9.2842    0.0000 C   0  0
   10.9549    9.4506    0.0000 C   0  0
   11.5888    9.0846    0.0000 C   0  0
   12.2227    9.4506    0.0000 C   0  0  1  0  0  0
   12.8564    9.0846    0.0000 C   0  0
   13.4904    9.4506    0.0000 C   0  0
   12.8564    8.4667    0.0000 C   0  0
    5.0000    5.2807    0.0000 O   0  0
    9.5285    6.2703    0.0000 C   0  0
   12.2212    9.9763    0.0000 C   0  0
   12.5730   10.4643    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 14 29  1  6
 24 30  1  6
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040139

> <Synonyms>
LMST01040139

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040139

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C

> <MMDid>
27524

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3595    6.9808    0.0000 C   0  0
    5.5669    6.5231    0.0000 C   0  0
    5.5669    5.6080    0.0000 C   0  0  1  0  0  0
    6.3595    5.1503    0.0000 C   0  0
    7.1520    5.6080    0.0000 C   0  0  2  0  0  0
    7.9446    5.1503    0.0000 C   0  0
    8.7373    5.6080    0.0000 C   0  0
    8.7373    6.5231    0.0000 C   0  0
    7.9446    6.9808    0.0000 C   0  0  1  0  0  0
    7.1520    6.5231    0.0000 C   0  0  1  0  0  0
    7.9446    7.8959    0.0000 C   0  0
    8.7373    8.3536    0.0000 C   0  0
    9.5297    7.8959    0.0000 C   0  0  1  0  0  0
    9.5297    6.9808    0.0000 C   0  0  1  0  0  0
   11.1149    6.9808    0.0000 C   0  0
   11.1149    7.8959    0.0000 C   0  0
   10.3224    8.3536    0.0000 C   0  0  2  0  0  0
    9.5297    8.6053    0.0000 C   0  0
    7.1520    7.1639    0.0000 C   0  0
   10.3224    9.0857    0.0000 C   0  0  2  0  0  0
    9.5771    9.2854    0.0000 C   0  0
   10.9564    9.4517    0.0000 C   0  0
   11.5905    9.0857    0.0000 C   0  0
   12.2245    9.4517    0.0000 C   0  0  1  0  0  0
   12.8585    9.0857    0.0000 C   0  0
   13.4926    9.4517    0.0000 C   0  0
   12.8585    8.4676    0.0000 C   0  0
    5.0000    5.2808    0.0000 O   0  0
   12.2231    9.9776    0.0000 C   0  0
   12.5749   10.4657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040140

> <Synonyms>
LMST01040140

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040140

> <Canonical_Smiles>
CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27525

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3570    6.9772    0.0000 C   0  0
    5.5659    6.5204    0.0000 C   0  0
    5.5659    5.6069    0.0000 C   0  0  1  0  0  0
    6.3570    5.1500    0.0000 C   0  0
    7.1482    5.6069    0.0000 C   0  0  2  0  0  0
    7.9393    5.1500    0.0000 C   0  0
    8.7305    5.6069    0.0000 C   0  0
    8.7305    6.5204    0.0000 C   0  0
    7.9393    6.9772    0.0000 C   0  0
    7.1482    6.5204    0.0000 C   0  0  1  0  0  0
    7.9393    7.8907    0.0000 C   0  0
    8.7305    8.3475    0.0000 C   0  0
    9.5216    7.8907    0.0000 C   0  0  1  0  0  0
    9.5216    6.9772    0.0000 C   0  0  1  0  0  0
   11.1039    6.9772    0.0000 C   0  0
   11.1039    7.8907    0.0000 C   0  0
   10.3128    8.3475    0.0000 C   0  0  2  0  0  0
    9.5216    8.5988    0.0000 C   0  0
    7.1482    7.1600    0.0000 C   0  0
   10.3128    9.0783    0.0000 C   0  0  2  0  0  0
    9.5688    9.2776    0.0000 C   0  0
   10.9457    9.4437    0.0000 C   0  0
   11.5786    9.0783    0.0000 C   0  0
   12.2115    9.4437    0.0000 C   0  0  1  0  0  0
   12.8443    9.0783    0.0000 C   0  0
   13.4773    9.4437    0.0000 C   0  0
   12.8443    8.4614    0.0000 C   0  0
    5.0000    5.2802    0.0000 O   0  0
   12.2101    9.9687    0.0000 C   0  0
   12.5613   10.4559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040141

> <Synonyms>
LMST01040141

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040141

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3)C(C)C

> <MMDid>
27526

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3522    6.8206    0.0000 C   0  0
    5.5639    6.3654    0.0000 C   0  0
    5.5639    5.4552    0.0000 C   0  0  1  0  0  0
    6.3522    5.0000    0.0000 C   0  0
    7.1404    5.4552    0.0000 C   0  0
    7.9287    5.0000    0.0000 C   0  0
    8.7171    5.4552    0.0000 C   0  0
    8.7171    6.3654    0.0000 C   0  0  2  0  0  0
    7.9287    6.8206    0.0000 C   0  0  1  0  0  0
    7.1404    6.3654    0.0000 C   0  0  1  0  0  0
    7.9287    7.7308    0.0000 C   0  0
    8.7171    8.1860    0.0000 C   0  0
    9.5053    7.7308    0.0000 C   0  0  1  0  0  0
    9.5053    6.8206    0.0000 C   0  0  1  0  0  0
   11.0820    6.8206    0.0000 C   0  0
   11.0820    7.7308    0.0000 C   0  0
   10.2937    8.1860    0.0000 C   0  0  2  0  0  0
    9.5053    8.4363    0.0000 C   0  0
    7.1404    7.0028    0.0000 C   0  0
   10.2937    8.9142    0.0000 C   0  0  2  0  0  0
    9.5524    9.1127    0.0000 C   0  0
   10.9243    9.2782    0.0000 C   0  0
   11.5549    8.9142    0.0000 C   0  0
   12.1855    9.2782    0.0000 C   0  0
   12.8161    8.9142    0.0000 C   0  0
   13.4468    9.2782    0.0000 C   0  0
   12.8161    8.2994    0.0000 C   0  0
    5.0000    5.1297    0.0000 O   0  0
   12.1841    9.8013    0.0000 C   0  0
   12.5341   10.2867    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040142

> <Synonyms>
LMST01040142

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040142

> <Canonical_Smiles>
CC\C(=C/C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)\C(C)C

> <MMDid>
27527

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3570    6.9772    0.0000 C   0  0
    5.5659    6.5204    0.0000 C   0  0
    5.5659    5.6069    0.0000 C   0  0  1  0  0  0
    6.3570    5.1500    0.0000 C   0  0
    7.1482    5.6069    0.0000 C   0  0  2  0  0  0
    7.9393    5.1500    0.0000 C   0  0
    8.7305    5.6069    0.0000 C   0  0
    8.7305    6.5204    0.0000 C   0  0
    7.9393    6.9772    0.0000 C   0  0
    7.1482    6.5204    0.0000 C   0  0  1  0  0  0
    7.9393    7.8907    0.0000 C   0  0
    8.7305    8.3475    0.0000 C   0  0
    9.5216    7.8907    0.0000 C   0  0  1  0  0  0
    9.5216    6.9772    0.0000 C   0  0  1  0  0  0
   11.1039    6.9772    0.0000 C   0  0
   11.1039    7.8907    0.0000 C   0  0
   10.3128    8.3475    0.0000 C   0  0  2  0  0  0
    9.5216    8.5988    0.0000 C   0  0
    7.1482    7.1600    0.0000 C   0  0
   10.3128    9.0783    0.0000 C   0  0  2  0  0  0
    9.5688    9.2776    0.0000 C   0  0
   10.9457    9.4437    0.0000 C   0  0
   11.5786    9.0783    0.0000 C   0  0
   12.2115    9.4437    0.0000 C   0  0  2  0  0  0
   12.8443    9.0783    0.0000 C   0  0
   13.4773    9.4437    0.0000 C   0  0
   12.8443    8.4614    0.0000 C   0  0
    5.0000    5.2802    0.0000 O   0  0
   12.2101    9.9687    0.0000 C   0  0
   12.5613   10.4559    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040143

> <Synonyms>
LMST01040143

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040143

> <Canonical_Smiles>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3)C(C)C

> <MMDid>
27528

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    8.5861    6.9568    0.0000 C   0  0
    8.5815    8.6293    0.0000 C   0  0
    7.8575    8.2071    0.0000 C   0  0
    7.8648    7.3713    0.0000 C   0  0  2  0  0  0
    9.3134    8.2154    0.0000 C   0  0  1  0  0  0
    9.3104    7.3788    0.0000 C   0  0  1  0  0  0
   10.7585    7.3737    0.0000 C   0  0
   10.7615    8.2104    0.0000 C   0  0
   10.0388    8.6338    0.0000 C   0  0  2  0  0  0
    9.2869    9.1063    0.0000 C   0  0
   10.0299    9.4472    0.0000 C   0  0  1  0  0  0
   10.7503    9.8561    0.0000 C   0  0
   11.4560    9.4454    0.0000 C   0  0
   12.1646    9.8512    0.0000 C   0  0
   12.8703    9.4405    0.0000 C   0  0
   13.5788    9.8462    0.0000 C   0  0
   12.8703    8.6148    0.0000 C   0  0
    7.1451    6.9568    0.0000 C   0  0  2  0  0  0
    7.1451    6.1249    0.0000 C   0  0  1  0  0  0
    7.8648    5.7104    0.0000 C   0  0
    8.5861    6.1249    0.0000 C   0  0
    6.4301    7.3697    0.0000 C   0  0
    5.7150    6.9568    0.0000 C   0  0
    5.7150    6.1312    0.0000 C   0  0  1  0  0  0
    6.4301    5.7183    0.0000 C   0  0  1  0  0  0
    7.1451    7.7824    0.0000 C   0  0
    5.0000    5.7183    0.0000 O   0  0
    9.3924    9.8481    0.0000 C   0  0
   12.1646   10.5247    0.0000 C   0  0
    6.4301    5.0000    0.0000 C   0  0
   12.6174   10.9774    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21  1  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 14 29  2  0
 24 27  1  1
 25 30  1  6
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040144

> <Synonyms>
LMST01040144

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040144

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C

> <MMDid>
27529

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5489    6.2335    0.0000 C   0  0
    8.5443    7.8886    0.0000 C   0  0
    7.8277    7.4708    0.0000 C   0  0
    7.8350    6.6436    0.0000 C   0  0  2  0  0  0
    9.2685    7.4790    0.0000 C   0  0  1  0  0  0
    9.2656    6.6511    0.0000 C   0  0  1  0  0  0
   10.6986    6.6461    0.0000 C   0  0
   10.7016    7.4741    0.0000 C   0  0
    9.9864    7.8930    0.0000 C   0  0  2  0  0  0
    9.2423    8.3606    0.0000 C   0  0
    9.9776    8.6980    0.0000 C   0  0  1  0  0  0
   10.6905    9.1027    0.0000 C   0  0
   11.3888    8.6962    0.0000 C   0  0
   12.0901    9.0977    0.0000 C   0  0
   12.7884    8.6914    0.0000 C   0  0
   13.4895    9.0929    0.0000 C   0  0
   12.7884    7.8742    0.0000 C   0  0
    7.1228    6.2335    0.0000 C   0  0  2  0  0  0
    7.1228    5.4102    0.0000 C   0  0
    7.8350    5.0000    0.0000 C   0  0
    8.5489    5.4102    0.0000 C   0  0
    6.4152    6.6420    0.0000 C   0  0
    5.7076    6.2335    0.0000 C   0  0
    5.7076    5.4164    0.0000 C   0  0  1  0  0  0
    6.4152    5.0079    0.0000 C   0  0
    7.1228    7.0505    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3467    9.0947    0.0000 C   0  0
   12.0901    9.7642    0.0000 C   0  0
   12.5382   10.2123    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 14 29  2  0
 24 27  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040145

> <Synonyms>
LMST01040145

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040145

> <Canonical_Smiles>
C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C

> <MMDid>
27530

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5432    6.2315    0.0000 C   0  0
    8.5386    7.8840    0.0000 C   0  0
    7.8232    7.4668    0.0000 C   0  0
    7.8305    6.6410    0.0000 C   0  0  2  0  0  0
    9.2617    7.4750    0.0000 C   0  0  1  0  0  0
    9.2587    6.6485    0.0000 C   0  0  1  0  0  0
   10.6895    6.6434    0.0000 C   0  0
   10.6925    7.4701    0.0000 C   0  0
    9.9784    7.8884    0.0000 C   0  0  2  0  0  0
    9.2355    8.3552    0.0000 C   0  0
    9.9696    8.6920    0.0000 C   0  0  1  0  0  0
   10.6814    9.0961    0.0000 C   0  0
   11.3786    8.6903    0.0000 C   0  0
   12.0788    9.0912    0.0000 C   0  0
   12.7760    8.6855    0.0000 C   0  0
   13.4760    9.0863    0.0000 C   0  0
   12.7760    7.8696    0.0000 C   0  0
    7.1194    6.2315    0.0000 C   0  0  2  0  0  0
    7.1194    5.4096    0.0000 C   0  0
    7.8305    5.0000    0.0000 C   0  0
    8.5432    5.4096    0.0000 C   0  0
    6.4130    6.6394    0.0000 C   0  0
    5.7065    6.2315    0.0000 C   0  0
    5.7065    5.4157    0.0000 C   0  0  1  0  0  0
    6.4130    5.0079    0.0000 C   0  0
    7.1194    7.0472    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3398    9.0881    0.0000 C   0  0
   12.0788    9.7566    0.0000 C   0  0
   11.5968   10.2385    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 28  1  6
 14 29  2  0
 24 27  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040146

> <Synonyms>
LMST01040146

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040146

> <Canonical_Smiles>
C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)\C(C)C

> <MMDid>
27531

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.0000    5.8535    0.0000 O   0  0
    5.6149    6.2085    0.0000 C   0  0  1  0  0  0
    5.6149    7.0194    0.0000 C   0  0
    6.3147    5.8072    0.0000 C   0  0
    6.3147    7.4289    0.0000 C   0  0
    7.0145    7.0194    0.0000 C   0  0  1  0  0  0
    7.0156    6.2085    0.0000 C   0  0  1  0  0  0
    7.7143    5.8063    0.0000 C   0  0
    8.4167    6.2104    0.0000 C   0  0
    7.7123    7.4279    0.0000 C   0  0
    8.4152    7.0166    0.0000 C   0  0
    8.4230    8.6426    0.0000 C   0  0
    7.7131    8.2402    0.0000 C   0  0
    9.1260    8.2313    0.0000 C   0  0  1  0  0  0
    9.1160    7.4165    0.0000 C   0  0
   10.5239    7.3992    0.0000 C   0  0
   10.5339    8.2140    0.0000 C   0  0
    9.8328    8.6324    0.0000 C   0  0  2  0  0  0
    9.1203    9.0424    0.0000 C   0  0
    9.8247    9.4437    0.0000 C   0  0
    9.1203    9.8491    0.0000 C   0  0
   10.5250    9.8533    0.0000 C   0  0
   11.9255    9.8573    0.0000 C   0  0  1  0  0  0
   12.6258    9.4519    0.0000 C   0  0
   12.6217    8.6411    0.0000 C   0  0
   13.3260    9.8614    0.0000 C   0  0
    7.0072    7.8343    0.0000 C   0  0
   11.2211    9.4519    0.0000 C   0  0
   11.9214   10.6681    0.0000 C   0  0
   12.6217   11.0777    0.0000 C   0  0
    6.3070    5.0000    0.0000 C   0  0
 14 12  1  0
 12 13  1  0
 14 15  1  0
  2  4  1  0
  4  7  1  0
  6  5  1  0
  6  7  1  0
 14 18  1  0
 16 17  1  0
 17 18  1  0
  6 27  1  1
 14 19  1  1
 15 16  1  0
  2  1  1  1
 18 20  1  1
  3  2  1  0
 20 21  1  0
  6 10  1  0
 20 22  1  0
 22 28  1  0
  7  8  1  1
 28 23  1  0
  8  9  1  0
 23 24  1  0
  9 11  1  0
 24 25  1  0
 10 11  1  0
 24 26  1  0
 23 29  1  1
  3  5  1  0
 10 13  1  0
 29 30  1  0
  4 31  1  0
 11 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040147

> <Synonyms>
LMST01040147

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040147

> <Canonical_Smiles>
CC[C@H](CCC(C)[C@H]1CCC2C3CC[C@H]4C(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <MMDid>
27532

> <Molecular_Formula>
C30H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.417465

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7050    6.8389    0.0000 C   0  0
    5.7050    6.0241    0.0000 C   0  0  1  0  0  0
    6.4083    5.6209    0.0000 C   0  0  2  0  0  0
    6.4083    7.2505    0.0000 C   0  0
    7.1115    6.8389    0.0000 C   0  0  1  0  0  0
    7.1124    6.0241    0.0000 C   0  0
    7.8148    5.6199    0.0000 C   0  0
    8.5205    6.0259    0.0000 C   0  0
    7.8127    7.2495    0.0000 C   0  0
    8.5152    6.8384    0.0000 C   0  0
    8.5229    8.4634    0.0000 C   0  0
    7.8135    8.0611    0.0000 C   0  0
    9.2254    8.0524    0.0000 C   0  0  1  0  0  0
    9.2195    7.2424    0.0000 C   0  0
   10.6177    7.2322    0.0000 C   0  0
   10.6238    8.0421    0.0000 C   0  0
    9.9253    8.4567    0.0000 C   0  0  2  0  0  0
    9.9301    9.2715    0.0000 C   0  0
   10.6382    9.6748    0.0000 C   0  0
    9.2269    9.6832    0.0000 C   0  0
   11.3414    9.2632    0.0000 C   0  0
   12.0494    9.6664    0.0000 C   0  0
   12.7528    9.2548    0.0000 C   0  0
   13.4608    9.6581    0.0000 C   0  0
   12.7479    8.4400    0.0000 C   0  0
   12.0543   10.4812    0.0000 C   0  0
    9.2194    8.8677    0.0000 C   0  0
    7.1042    7.6537    0.0000 C   0  0
    5.0000    5.6157    0.0000 O   0  0
    6.4083    5.0000    0.0000 C   0  0
   12.7543   10.8966    0.0000 C   0  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  2  0
 22 26  1  0
 13 11  1  0
 11 12  1  0
 13 27  1  1
 13 14  1  0
  5 28  1  1
  1  2  1  0
  1  4  1  0
  2 29  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  3 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040148

> <Synonyms>
LMST01040148

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040148

> <Canonical_Smiles>
CCC(CCC(C)[C@H]1CCC2=C3CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <MMDid>
27533

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7111    6.8570    0.0000 C   0  0
    5.7111    6.0350    0.0000 C   0  0  1  0  0  0
    6.4206    5.6282    0.0000 C   0  0  2  0  0  0
    6.4206    7.2722    0.0000 C   0  0
    7.1300    6.8570    0.0000 C   0  0  1  0  0  0
    7.1310    6.0350    0.0000 C   0  0  1  0  0  0
    7.8395    5.6273    0.0000 C   0  0
    8.5513    6.0368    0.0000 C   0  0
    7.8374    7.2712    0.0000 C   0  0
    8.5461    6.8565    0.0000 C   0  0
    8.5538    8.4958    0.0000 C   0  0
    7.8382    8.0900    0.0000 C   0  0
    9.2625    8.0811    0.0000 C   0  0  1  0  0  0
    9.2565    7.2641    0.0000 C   0  0
   10.6670    7.2537    0.0000 C   0  0
   10.6731    8.0708    0.0000 C   0  0
    9.9685    8.4890    0.0000 C   0  0  2  0  0  0
    9.9734    9.3109    0.0000 C   0  0
   10.6876    9.7177    0.0000 C   0  0
    9.2640    9.7262    0.0000 C   0  0
    5.0000    5.6231    0.0000 O   0  0
    7.1226    7.6790    0.0000 C   0  0
    9.2564    8.9036    0.0000 C   0  0
   11.3970    9.3026    0.0000 C   0  0
   12.1113    9.7093    0.0000 C   0  0
   12.8207    9.2941    0.0000 C   0  0
   13.5350    9.7009    0.0000 C   0  0
   12.8159    8.4721    0.0000 C   0  0
   12.1042   10.5351    0.0000 C   0  0
    6.4206    5.0000    0.0000 C   0  0
   12.6854   11.1163    0.0000 C   0  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  9 12  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 21  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  1
 15 16  1  0
 16 17  1  0
  5 22  1  1
 17 13  1  0
 13 23  1  1
 14 15  1  0
 19 24  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  9 10  1  0
 25 29  1  0
 18 20  1  0
  3 30  1  6
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040149

> <Synonyms>
LMST01040149

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040149

> <Canonical_Smiles>
CCC(CCC(C)[C@H]1CCC2C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <MMDid>
27534

> <Molecular_Formula>
C30H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.417465

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    5.7265    6.9131    0.0000 C   0  0
    5.7265    6.0735    0.0000 C   0  0  1  0  0  0
    6.4513    5.6578    0.0000 C   0  0  2  0  0  0
    6.4513    7.3372    0.0000 C   0  0
    7.1759    6.9131    0.0000 C   0  0  1  0  0  0
    7.1769    6.0735    0.0000 C   0  0  1  0  0  0
    7.9006    5.6568    0.0000 C   0  0
    8.6278    6.0753    0.0000 C   0  0
    7.8984    7.3361    0.0000 C   0  0  2  0  0  0
    8.6224    6.9126    0.0000 C   0  0
    8.6304    8.5870    0.0000 C   0  0
    7.8992    8.1725    0.0000 C   0  0
    9.3543    8.1634    0.0000 C   0  0  1  0  0  0
    9.3482    7.3289    0.0000 C   0  0  1  0  0  0
   10.7890    7.3183    0.0000 C   0  0
   10.7952    8.1530    0.0000 C   0  0
   10.0754    8.5801    0.0000 C   0  0  2  0  0  0
   10.0804    9.4198    0.0000 C   0  0  1  0  0  0
   10.8101    9.8353    0.0000 C   0  0
    9.3558    9.8440    0.0000 C   0  0
    5.0000    5.6526    0.0000 O   0  0
    7.1683    7.7527    0.0000 C   0  0
    9.3481    9.0038    0.0000 C   0  0
   11.5347    9.4113    0.0000 C   0  0
   12.2643    9.8267    0.0000 C   0  0
   12.9890    9.4026    0.0000 C   0  0
   13.7187    9.8181    0.0000 C   0  0
   12.9840    8.5629    0.0000 C   0  0
   12.2571   10.6703    0.0000 C   0  0
    6.4513    5.0000    0.0000 C   0  0
   12.8508   11.2640    0.0000 C   0  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  9 12  1  1
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 21  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  1
 15 16  1  0
 17 16  1  1
  5 22  1  1
 17 13  1  0
 13 23  1  1
 14 15  1  1
 19 24  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  9 10  1  0
 25 29  1  0
 18 20  1  6
  3 30  1  6
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01040150

> <Synonyms>
LMST01040150

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01040150

> <Canonical_Smiles>
CCC(\C=C\[C@@H](C)[C@H]1CC[C@H]2C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <MMDid>
27535

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3453    6.8114    0.0000 C   0  0
    5.5610    6.3585    0.0000 C   0  0
    5.5610    5.4529    0.0000 C   0  0  1  0  0  0
    6.3453    5.0000    0.0000 C   0  0
    7.1295    5.4529    0.0000 C   0  0
    7.9139    5.0000    0.0000 C   0  0
    8.6983    5.4529    0.0000 C   0  0
    8.6983    6.3585    0.0000 C   0  0  2  0  0  0
    7.9139    6.8114    0.0000 C   0  0  1  0  0  0
    7.1295    6.3585    0.0000 C   0  0  1  0  0  0
    7.9139    7.7170    0.0000 C   0  0
    8.6983    8.1699    0.0000 C   0  0
    9.4825    7.7170    0.0000 C   0  0  1  0  0  0
    9.4825    6.8114    0.0000 C   0  0  1  0  0  0
   11.0512    6.8114    0.0000 C   0  0
   11.0512    7.7170    0.0000 C   0  0
   10.2669    8.1699    0.0000 C   0  0  2  0  0  0
    9.4825    8.4189    0.0000 C   0  0
    7.1295    6.9927    0.0000 C   0  0
   10.2669    8.8944    0.0000 C   0  0  2  0  0  0
    9.5293    9.0919    0.0000 C   0  0
   10.8943    9.2566    0.0000 C   0  0
   11.5218    8.8944    0.0000 C   0  0
   12.1492    9.2566    0.0000 C   0  0
    5.0000    5.1290    0.0000 O   0  0
   12.7575    8.9054    0.0000 C   0  0
   13.3658    9.2566    0.0000 C   0  0
   13.3658    9.9590    0.0000 C   0  0
   12.7575   10.3103    0.0000 C   0  0
   12.1492    9.9590    0.0000 C   0  0
   12.7575    8.2575    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 24  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01050007

> <Synonyms>
LMST01050007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01050007

> <Canonical_Smiles>
CC\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C

> <MMDid>
27536

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    7.9412    6.2769    0.0000 C   0  0  2  0  0  0
    7.9365    7.9902    0.0000 C   0  0
    7.1947    7.5577    0.0000 C   0  0
    7.2022    6.7015    0.0000 C   0  0  2  0  0  0
    8.6861    7.5662    0.0000 C   0  0  1  0  0  0
    8.6831    6.7092    0.0000 C   0  0  1  0  0  0
   10.1666    6.7040    0.0000 C   0  0
   10.1696    7.5611    0.0000 C   0  0
    9.4294    7.9948    0.0000 C   0  0  2  0  0  0
    8.6861    8.3301    0.0000 C   0  0
    9.4201    8.8281    0.0000 C   0  0  1  0  0  0
   10.1582    9.2471    0.0000 C   0  0  2  0  0  0
   10.8810    8.8263    0.0000 C   0  0  2  0  0  0
   11.6070    9.2419    0.0000 C   0  0  1  0  0  0
   12.3300    8.8212    0.0000 C   0  0
   13.0557    9.2369    0.0000 C   0  0
   12.3300    7.9753    0.0000 C   0  0
    6.4650    6.2769    0.0000 C   0  0  2  0  0  0
    6.4650    5.4247    0.0000 C   0  0
    7.2022    5.0000    0.0000 C   0  0
    7.9412    5.4247    0.0000 C   0  0
    5.7325    6.6998    0.0000 C   0  0
    5.0000    6.2769    0.0000 C   0  0
    5.0000    5.4311    0.0000 C   0  0
    5.7325    5.0082    0.0000 C   0  0
    6.4650    6.9583    0.0000 C   0  0
    8.7672    9.2388    0.0000 C   0  0
   11.6070    9.8985    0.0000 C   0  0
   10.8810    8.1529    0.0000 C   0  0
   10.8457    9.6440    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 21  1  6
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 18 26  1  1
 11 27  1  6
 14 28  1  6
 13 29  1  1
 12 30  1  1
 13 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060000

> <Synonyms>
LMST01060000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060000

> <Canonical_Smiles>
CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
27537

> <Molecular_Formula>
C30H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.4069

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3654    6.8382    0.0000 C   0  0
    5.5695    6.3787    0.0000 C   0  0
    5.5695    5.4596    0.0000 C   0  0  1  0  0  0
    6.3654    5.0000    0.0000 C   0  0
    7.1613    5.4596    0.0000 C   0  0
    7.9573    5.0000    0.0000 C   0  0
    8.7533    5.4596    0.0000 C   0  0
    8.7533    6.3787    0.0000 C   0  0  2  0  0  0
    7.9573    6.8382    0.0000 C   0  0  1  0  0  0
    7.1613    6.3787    0.0000 C   0  0  1  0  0  0
    7.9573    7.7573    0.0000 C   0  0
    8.7533    8.2169    0.0000 C   0  0
    9.5492    7.7573    0.0000 C   0  0  1  0  0  0
    9.5492    6.8382    0.0000 C   0  0  1  0  0  0
   11.1412    6.8382    0.0000 C   0  0
   11.1412    7.7573    0.0000 C   0  0
   10.3453    8.2169    0.0000 C   0  0  2  0  0  0
    9.5492    8.4697    0.0000 C   0  0
    7.1613    7.0223    0.0000 C   0  0
   10.3453    8.9523    0.0000 C   0  0  2  0  0  0
    9.5968    9.1527    0.0000 C   0  0
   10.9820    9.3198    0.0000 C   0  0  2  0  0  0
   11.6188    8.9523    0.0000 C   0  0  1  0  0  0
   12.2555    9.3198    0.0000 C   0  0  1  0  0  0
   12.8922    8.9523    0.0000 C   0  0
   13.5291    9.3198    0.0000 C   0  0
   12.8922    8.3315    0.0000 C   0  0
    5.0000    5.1309    0.0000 O   0  0
   12.2541    9.8480    0.0000 C   0  0
   11.6145    9.6850    0.0000 C   0  0
   11.6188    9.5260    0.0000 C   0  0
   11.6188    8.3068    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  1  6
 22 30  1  1
 23 31  1  0
 23 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060001

> <Synonyms>
LMST01060001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060001

> <Canonical_Smiles>
CC(C)[C@@H](C)C(C)(C)[C@H](C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27538

> <Molecular_Formula>
C31H54O

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.417465

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    5.0000    5.3993    0.0000 O   0  0
    5.6988    5.8028    0.0000 C   0  0  1  0  0  0
    5.6988    6.6098    0.0000 C   0  0
    6.3953    5.4035    0.0000 C   0  0
    6.3953    7.0174    0.0000 C   0  0
    7.0917    6.6098    0.0000 C   0  0  1  0  0  0
    7.0927    5.8028    0.0000 C   0  0  1  0  0  0
    7.7882    5.4025    0.0000 C   0  0
    8.4872    5.8047    0.0000 C   0  0
    7.7862    7.0164    0.0000 C   0  0
    8.4857    6.6071    0.0000 C   0  0
    8.4935    8.2253    0.0000 C   0  0
    7.7870    7.8247    0.0000 C   0  0
    9.1931    7.8159    0.0000 C   0  0  1  0  0  0
    9.1831    7.0050    0.0000 C   0  0
   10.5843    6.9879    0.0000 C   0  0
   10.5943    7.7987    0.0000 C   0  0
    9.8965    8.2151    0.0000 C   0  0  2  0  0  0
    9.1874    8.6232    0.0000 C   0  0
    9.8884    9.0225    0.0000 C   0  0
    9.1874    9.4260    0.0000 C   0  0
   10.5854    9.4301    0.0000 C   0  0  1  0  0  0
   11.9792    9.4341    0.0000 C   0  0  2  0  0  0
   12.6761    9.0307    0.0000 C   0  0
   12.6720    8.2237    0.0000 C   0  0
   13.4172    9.4585    0.0000 C   0  0
    7.0845    7.4208    0.0000 C   0  0
   11.2782    8.2197    0.0000 C   0  0
   11.2823    9.8376    0.0000 C   0  0
   11.2782    9.0307    0.0000 C   0  0  2  0  0  0
   11.9751   10.2411    0.0000 C   0  0
 14 12  1  0
 12 13  1  0
 14 15  1  0
  2  4  1  0
  7  4  1  1
  6  5  1  0
  6  7  1  0
 14 18  1  0
 16 17  1  0
 17 18  1  0
  6 27  1  1
 14 19  1  1
 15 16  1  0
  2  1  1  1
 18 20  1  1
  3  2  1  0
 20 21  1  0
  6 10  1  0
 20 22  1  0
 22 30  1  0
  7  8  1  0
 30 23  1  0
  8  9  1  0
 23 24  1  0
  9 11  1  0
 24 25  1  0
 10 11  1  0
 24 26  1  0
 30 28  1  1
 22 29  1  1
  3  5  1  0
 29 30  1  0
 10 13  1  0
 23 31  1  6
 11 15  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060002

> <Synonyms>
LMST01060002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060002

> <Canonical_Smiles>
CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1C(C)[C@H]2CCC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C

> <MMDid>
27539

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7121    6.8571    0.0000 C   0  0
    5.7121    6.0375    0.0000 C   0  0  1  0  0  0
    6.4194    5.6318    0.0000 C   0  0  2  0  0  0
    6.4194    7.2712    0.0000 C   0  0
    7.1268    6.8571    0.0000 C   0  0  1  0  0  0
    7.1280    6.0375    0.0000 C   0  0  1  0  0  0
    7.8343    5.6308    0.0000 C   0  0
    8.5443    6.0394    0.0000 C   0  0
    7.8322    7.2701    0.0000 C   0  0
    8.5429    6.8543    0.0000 C   0  0
    8.5508    8.4981    0.0000 C   0  0
    7.8331    8.0912    0.0000 C   0  0
    9.2613    8.0823    0.0000 C   0  0  1  0  0  0
    9.2558    7.2586    0.0000 C   0  0
   10.6779    7.2490    0.0000 C   0  0
   10.6834    8.0727    0.0000 C   0  0
    9.9729    8.4940    0.0000 C   0  0  2  0  0  0
    9.9773    9.3135    0.0000 C   0  0
   10.6893    9.7196    0.0000 C   0  0
    9.2697    9.7272    0.0000 C   0  0
   11.3969    9.3060    0.0000 C   0  0
   12.1090    9.7121    0.0000 C   0  0
   12.8166    9.2984    0.0000 C   0  0
   13.5286    9.7044    0.0000 C   0  0
   12.8122    8.4787    0.0000 C   0  0
    9.2557    8.9022    0.0000 C   0  0
    7.1196    7.6768    0.0000 C   0  0
    5.0000    5.6318    0.0000 O   0  0
    6.4117    5.0000    0.0000 C   0  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  2  0
 13 26  1  1
 13 11  1  0
  5 27  1  1
 11 12  1  0
 13 14  1  0
  2 28  1  1
  1  2  1  0
  1  4  1  0
  2  3  1  0
  5  9  1  0
  6  7  1  1
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060003

> <Synonyms>
LMST01060003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060003

> <Canonical_Smiles>
CC(CCC=C(C)C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27540

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.7123    6.8095    0.0000 C   0  0
    5.7123    5.9942    0.0000 C   0  0  1  0  0  0
    6.4160    5.5907    0.0000 C   0  0  2  0  0  0
    6.4160    7.2213    0.0000 C   0  0
    7.1197    6.8095    0.0000 C   0  0  1  0  0  0
    7.1207    5.9942    0.0000 C   0  0
    7.8234    5.5897    0.0000 C   0  0
    8.5295    5.9960    0.0000 C   0  0
    7.8213    7.2203    0.0000 C   0  0
    8.5242    6.8090    0.0000 C   0  0
    8.5319    8.4349    0.0000 C   0  0
    7.8221    8.0324    0.0000 C   0  0
    9.2349    8.0236    0.0000 C   0  0  1  0  0  0
    9.2290    7.2133    0.0000 C   0  0
   10.6280    7.2030    0.0000 C   0  0
   10.6340    8.0134    0.0000 C   0  0
    9.9351    8.4282    0.0000 C   0  0  2  0  0  0
    9.9400    9.2435    0.0000 C   0  0
   10.6485    9.6470    0.0000 C   0  0
    9.2364    9.6554    0.0000 C   0  0
   11.3521    9.2352    0.0000 C   0  0
   12.0606    9.6386    0.0000 C   0  0
   12.7643    9.2268    0.0000 C   0  0
   13.4727    9.6303    0.0000 C   0  0
   12.7594    8.4115    0.0000 C   0  0
    9.2288    8.8395    0.0000 C   0  0
    7.1124    7.6248    0.0000 C   0  0
   11.3473    8.4199    0.0000 C   0  0
    5.0000    5.5907    0.0000 O   0  0
    6.4160    5.0000    0.0000 C   0  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
 21 28  2  0
 17 13  1  0
  2 29  1  1
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
  3 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060004

> <Synonyms>
LMST01060004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060004

> <Canonical_Smiles>
CC(C)CC(=C)CC(C)[C@H]1CCC2C3CC=C4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27541

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7061    6.2091    0.0000 C   0  0
    5.7061    5.4009    0.0000 C   0  0  1  0  0  0
    6.4036    5.0010    0.0000 C   0  0
    6.4036    6.6173    0.0000 C   0  0
    7.1011    6.2091    0.0000 C   0  0  1  0  0  0
    7.1020    5.4009    0.0000 C   0  0
    7.7986    5.0000    0.0000 C   0  0
    8.4984    5.4027    0.0000 C   0  0
    7.7965    6.6162    0.0000 C   0  0
    8.4932    6.2085    0.0000 C   0  0
    8.5009    7.8202    0.0000 C   0  0
    7.7973    7.4212    0.0000 C   0  0
    9.1976    7.4125    0.0000 C   0  0  1  0  0  0
    9.1918    6.6093    0.0000 C   0  0
   10.5785    6.5991    0.0000 C   0  0
   10.5845    7.4024    0.0000 C   0  0
    9.8917    7.8135    0.0000 C   0  0  2  0  0  0
    9.8965    8.6217    0.0000 C   0  0
   10.5988    9.0216    0.0000 C   0  0
    9.1991    9.0299    0.0000 C   0  0
   11.2962    8.6135    0.0000 C   0  0
   11.9984    9.0133    0.0000 C   0  0
   12.6960    8.6051    0.0000 C   0  0
   13.3982    9.0050    0.0000 C   0  0
   12.6912    7.7970    0.0000 C   0  0
    9.1916    8.2212    0.0000 C   0  0
    7.0938    7.0172    0.0000 C   0  0
   11.2914    7.8053    0.0000 C   0  0
    5.0000    5.0010    0.0000 O   0  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  2  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 27  1  1
  1  2  1  0
  1  4  1  0
  2  3  1  0
  5  9  1  0
  6  7  2  0
 15 16  1  0
 16 17  1  0
 21 28  1  0
 17 13  1  0
  2 29  1  1
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060005

> <Synonyms>
LMST01060005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060005

> <Canonical_Smiles>
CC(C)C\C(=C\C(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)\C

> <MMDid>
27542

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.7065    6.8112    0.0000 C   0  0
    5.7065    5.9979    0.0000 C   0  0  1  0  0  0
    6.4084    5.5955    0.0000 C   0  0  2  0  0  0
    6.4084    7.2220    0.0000 C   0  0
    7.1103    6.8112    0.0000 C   0  0  1  0  0  0
    7.1114    5.9979    0.0000 C   0  0  1  0  0  0
    7.8122    5.5944    0.0000 C   0  0
    8.5167    5.9998    0.0000 C   0  0
    7.8102    7.2210    0.0000 C   0  0
    8.5153    6.8084    0.0000 C   0  0
    8.5231    8.4394    0.0000 C   0  0
    7.8111    8.0357    0.0000 C   0  0
    9.2281    8.0268    0.0000 C   0  0  1  0  0  0
    9.2226    7.2096    0.0000 C   0  0
   10.6337    7.2000    0.0000 C   0  0
   10.6391    8.0173    0.0000 C   0  0
    9.9342    8.4353    0.0000 C   0  0  2  0  0  0
    9.9385    9.2485    0.0000 C   0  0
   10.6450    9.6514    0.0000 C   0  0
    9.2364    9.6590    0.0000 C   0  0
   11.3471    9.2410    0.0000 C   0  0
   12.0536    9.6438    0.0000 C   0  0
   12.7558    9.2335    0.0000 C   0  0
   13.4622    9.6363    0.0000 C   0  0
   12.7513    8.4202    0.0000 C   0  0
    9.2225    8.8403    0.0000 C   0  0
    7.1031    7.6245    0.0000 C   0  0
    5.0000    5.5955    0.0000 O   0  0
    6.4084    5.0000    0.0000 C   0  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  0
  7  8  1  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  2  0
 13 26  1  1
 13 11  1  0
  5 27  1  1
 11 12  1  0
 13 14  1  0
  2 28  1  1
  1  2  1  0
  1  4  1  0
  2  3  1  0
  5  9  1  0
  6  7  1  1
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01060006

> <Synonyms>
LMST01060006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01060006

> <Canonical_Smiles>
CC(C)CCCC(C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27543

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    7.8211    6.2247    0.0000 C   0  0  2  0  0  0
    7.8166    7.8681    0.0000 C   0  0
    7.1051    7.4533    0.0000 C   0  0
    7.1124    6.6320    0.0000 C   0  0  2  0  0  0
    8.5357    7.4614    0.0000 C   0  0  1  0  0  0
    8.5327    6.6394    0.0000 C   0  0  1  0  0  0
    9.9557    6.6344    0.0000 C   0  0
    9.9586    7.4565    0.0000 C   0  0  1  0  0  0
    9.2485    7.8725    0.0000 C   0  0  2  0  0  0
    8.5357    8.1515    0.0000 C   0  0
    6.4053    6.2247    0.0000 C   0  0  2  0  0  0
    6.4053    5.4073    0.0000 C   0  0
    7.1124    5.0000    0.0000 C   0  0
    7.8211    5.4073    0.0000 C   0  0
    5.7026    6.6304    0.0000 C   0  0
    5.0000    6.2247    0.0000 C   0  0
    5.0000    5.4135    0.0000 C   0  0
    5.7026    5.0079    0.0000 C   0  0
    6.4053    6.8502    0.0000 C   0  0
    9.2485    8.5410    0.0000 C   0  0  1  0  0  0
   10.6115    7.8335    0.0000 O   0  0
   10.6174    8.5410    0.0000 C   0  0  2  0  0  0
   11.3054    8.9382    0.0000 C   0  0
   12.1703    8.4389    0.0000 C   0  0
   13.0352    8.9382    0.0000 C   0  0
   13.9000    8.4389    0.0000 C   0  0
   13.0352    9.7598    0.0000 C   0  0
    8.7814    9.0080    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  1
  5 10  1  1
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 14  1  6
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 11 19  1  1
  9 20  1  1
  8 21  1  1
 20 22  1  0
 22 21  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01070000

> <Synonyms>
LMST01070000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01070000

> <Canonical_Smiles>
CC(C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C

> <MMDid>
27544

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 42 47  0  0  0  0            999 V2000
    6.2461    6.7871    0.0000 C   0  0
    5.5197    6.3676    0.0000 C   0  0
    5.5197    5.5288    0.0000 C   0  0  1  0  0  0
    6.2461    5.1093    0.0000 C   0  0
    6.9725    5.5288    0.0000 C   0  0  2  0  0  0
    7.6989    5.1093    0.0000 C   0  0
    8.4254    5.5288    0.0000 C   0  0
    8.4254    6.3676    0.0000 C   0  0  2  0  0  0
    7.6989    6.7871    0.0000 C   0  0  1  0  0  0
    6.9725    6.3676    0.0000 C   0  0  1  0  0  0
    7.6989    7.6259    0.0000 C   0  0
    8.4254    8.0453    0.0000 C   0  0
    9.1518    7.6259    0.0000 C   0  0  1  0  0  0
    9.1518    6.7871    0.0000 C   0  0  1  0  0  0
   10.6047    6.7871    0.0000 C   0  0
   10.6047    7.6259    0.0000 C   0  0  1  0  0  0
    9.8783    8.0453    0.0000 C   0  0  2  0  0  0
    9.1518    8.2760    0.0000 C   0  0
    6.9725    6.9550    0.0000 C   0  0
    5.0000    5.2289    0.0000 O   0  0
   11.3312    8.0453    0.0000 O   0  0
   11.3312    8.8841    0.0000 C   0  0  1  0  0  0
    9.8783    8.8841    0.0000 C   0  0  1  0  0  0
   12.0962    9.3258    0.0000 C   0  0
   12.8611    8.8841    0.0000 C   0  0
   13.6260    9.3258    0.0000 C   0  0  2  0  0  0
   14.3910    8.8841    0.0000 C   0  0
   15.1560    9.3258    0.0000 O   0  0
    9.3933    9.3691    0.0000 C   0  0
   11.1355    9.6146    0.0000 O   0  0
   13.6260    9.9356    0.0000 C   0  0
   18.3461    9.8693    0.0000 C   0  0  2  0  0  0
   17.8193    8.9567    0.0000 C   0  0  2  0  0  0
   16.7997    9.2238    0.0000 O   0  0
   15.7866    8.9341    0.0000 C   0  0  2  0  0  0
   16.3134    9.8467    0.0000 C   0  0
   17.3328    9.5798    0.0000 C   0  0
   18.8820    9.7257    0.0000 O   0  0
   15.7163    9.6869    0.0000 O   0  0
   18.3418    9.0967    0.0000 C   0  0
   18.6711    8.9066    0.0000 O   0  0
   17.7931   10.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 21 22  1  0
 17 23  1  1
 23 22  1  0
 22 24  1  1
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 23 29  1  6
 22 30  1  6
 26 31  1  1
 35 36  1  0
 36 37  1  0
 37 32  1  0
 32 38  1  0
 32 33  1  1
 35 34  1  1
 33 34  1  1
 36 39  1  0
 33 40  1  0
 40 41  1  0
 37 42  1  0
 28 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01070001

> <Synonyms>
LMST01070001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01070001

> <Canonical_Smiles>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]6O[C@H](CO)[C@@H](O)C(O)C6O

> <MMDid>
27545

> <Molecular_Formula>
C33H56O9

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.392435

$$$$

  SciTegic01210910592D

 29 34  0  0  0  0            999 V2000
    5.6985    6.6133    0.0000 C   0  0
    5.0000    6.2100    0.0000 C   0  0
    5.0000    5.4034    0.0000 C   0  0
    5.6985    5.0000    0.0000 C   0  0
    6.3970    5.4034    0.0000 C   0  0
    7.0955    5.0000    0.0000 C   0  0
    7.7941    5.4034    0.0000 C   0  0
    7.7941    6.2100    0.0000 C   0  0  2  0  0  0
    7.0955    6.6133    0.0000 C   0  0  1  0  0  0
    6.3970    6.2100    0.0000 C   0  0  1  0  0  0
    7.0955    7.4199    0.0000 C   0  0
    7.7941    7.8232    0.0000 C   0  0
    8.4926    7.4199    0.0000 C   0  0  1  0  0  0
    8.4926    6.6133    0.0000 C   0  0  1  0  0  0
    9.8897    6.6133    0.0000 C   0  0
    9.8897    7.4199    0.0000 C   0  0  1  0  0  0
    9.1911    7.8232    0.0000 C   0  0  2  0  0  0
    8.4926    8.0450    0.0000 C   0  0
    6.3970    6.7748    0.0000 C   0  0
   10.5883    7.8232    0.0000 O   0  0
    9.1911    8.6299    0.0000 C   0  0  2  0  0  0
    8.7249    9.0962    0.0000 C   0  0
   11.0636    9.4579    0.0000 O   0  0
   10.5807    8.6216    0.0000 C   0  0  2  0  0  0
   11.5092    8.8870    0.0000 C   0  0
   12.4432    8.6422    0.0000 C   0  0
   12.9261    9.4784    0.0000 C   0  0  2  0  0  0
   11.9976    9.2131    0.0000 C   0  0
   13.5078    9.1425    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 16 20  1  1
 17 21  1  1
 21 22  1  6
 24 23  1  6
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 21 24  1  0
 24 20  1  0
 27 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01080000

> <Synonyms>
LMST01080000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01080000

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CCC6CCCC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27546

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 32 37  0  0  0  0            999 V2000
    6.2473    7.2070    0.0000 C   0  0
    5.5329    6.7944    0.0000 C   0  0  1  0  0  0
    5.5329    5.9696    0.0000 C   0  0  1  0  0  0
    6.2473    5.5570    0.0000 C   0  0
    6.9616    5.9696    0.0000 C   0  0
    7.6760    5.5570    0.0000 C   0  0  1  0  0  0
    8.3905    5.9696    0.0000 C   0  0
    8.3905    6.7944    0.0000 C   0  0  2  0  0  0
    7.6760    7.2070    0.0000 C   0  0  1  0  0  0
    6.9616    6.7944    0.0000 C   0  0  1  0  0  0
    7.6760    8.0319    0.0000 C   0  0
    8.3905    8.4444    0.0000 C   0  0
    9.1048    8.0319    0.0000 C   0  0  1  0  0  0
    9.1048    7.2070    0.0000 C   0  0  1  0  0  0
   10.5337    7.2070    0.0000 C   0  0
   10.5337    8.0319    0.0000 C   0  0  1  0  0  0
    9.8193    8.4444    0.0000 C   0  0  2  0  0  0
    9.1048    8.6713    0.0000 C   0  0
    6.9616    7.3722    0.0000 C   0  0
    5.0219    5.6746    0.0000 O   0  0
   11.2482    8.4444    0.0000 O   0  0
    9.8193    9.2694    0.0000 C   0  0  2  0  0  0
    9.3425    9.7462    0.0000 C   0  0
   11.7342   10.1162    0.0000 O   0  0
   11.2405    9.2610    0.0000 C   0  0  2  0  0  0
   12.1900    9.5324    0.0000 C   0  0
   13.1452    9.2819    0.0000 C   0  0
   13.6391   10.1371    0.0000 C   0  0  2  0  0  0
   12.6895    9.8658    0.0000 C   0  0
   14.2341    9.7936    0.0000 C   0  0
    5.0000    7.1021    0.0000 O   0  0
    7.6760    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 17 22  1  1
 22 23  1  6
 25 24  1  6
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 22 25  1  0
 25 21  1  0
 28 30  1  6
  2 31  1  1
  6 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01080001

> <Synonyms>
LMST01080001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01080001

> <Canonical_Smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5C[C@@H](O)C6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27547

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 29 34  0  0  0  0            999 V2000
    5.7003    6.6175    0.0000 C   0  0
    5.0000    6.2131    0.0000 C   0  0
    5.0000    5.4044    0.0000 C   0  0
    5.7003    5.0000    0.0000 C   0  0
    6.4006    5.4044    0.0000 C   0  0
    7.1010    5.0000    0.0000 C   0  0
    7.8015    5.4044    0.0000 C   0  0
    7.8015    6.2131    0.0000 C   0  0  2  0  0  0
    7.1010    6.6175    0.0000 C   0  0  1  0  0  0
    6.4006    6.2131    0.0000 C   0  0  1  0  0  0
    7.1010    7.4262    0.0000 C   0  0
    7.8015    7.8306    0.0000 C   0  0
    8.5017    7.4262    0.0000 C   0  0  1  0  0  0
    8.5017    6.6175    0.0000 C   0  0  1  0  0  0
    9.9025    6.6175    0.0000 C   0  0
    9.9025    7.4262    0.0000 C   0  0  1  0  0  0
    9.2022    7.8306    0.0000 C   0  0  2  0  0  0
    8.5017    8.0529    0.0000 C   0  0
    6.4006    6.7793    0.0000 C   0  0
   10.6028    7.8306    0.0000 O   0  0
    9.2022    8.6392    0.0000 C   0  0  2  0  0  0
    8.7346    9.1068    0.0000 C   0  0
   11.0793    9.4694    0.0000 O   0  0
   10.5953    8.6310    0.0000 C   0  0  2  0  0  0
   11.5262    8.8970    0.0000 C   0  0
   12.3181    8.8037    0.0000 C   0  0
   11.8969    9.3765    0.0000 C   0  0  2  0  0  0
   12.3489   10.1595    0.0000 C   0  0
   12.8234    9.3765    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 16 20  1  1
 17 21  1  1
 21 22  1  6
 24 23  1  6
 24 25  1  1
 26 27  1  0
 27 23  1  0
 21 24  1  0
 24 20  1  0
 25 26  1  0
 27 28  1  1
 27 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01090000

> <Synonyms>
LMST01090000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01090000

> <Canonical_Smiles>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)O[C@]16CCC(C)(C)O6

> <MMDid>
27548

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    7.9480    6.7369    0.0000 C   0  0  2  0  0  0
    7.9432    8.4543    0.0000 C   0  0
    7.1998    8.0208    0.0000 C   0  0
    7.2073    7.1626    0.0000 C   0  0  1  0  0  0
    8.6946    8.0293    0.0000 C   0  0  1  0  0  0
    8.6916    7.1703    0.0000 C   0  0  1  0  0  0
   10.1785    7.1651    0.0000 C   0  0
   10.1815    8.0241    0.0000 C   0  0
    9.4396    8.4589    0.0000 C   0  0  2  0  0  0
    8.6946    8.7955    0.0000 C   0  0
    9.4303    9.2941    0.0000 C   0  0  1  0  0  0
   10.1701    9.7140    0.0000 C   0  0
   10.8946    9.2923    0.0000 C   0  0
   11.6222    9.7088    0.0000 C   0  0
   12.3468    9.2873    0.0000 C   0  0
   13.0743    9.7038    0.0000 C   0  0
    8.6916    6.5283    0.0000 C   0  0
   12.3468    8.4394    0.0000 C   0  0
    6.4684    6.7369    0.0000 C   0  0  2  0  0  0
    6.4684    5.8828    0.0000 C   0  0
    7.2073    5.4572    0.0000 C   0  0
    7.9480    5.8828    0.0000 C   0  0
    5.7342    7.1609    0.0000 C   0  0
    5.0000    6.7369    0.0000 C   0  0
    5.0000    5.8892    0.0000 C   0  0
    5.7342    5.4653    0.0000 C   0  0
    6.4684    7.4175    0.0000 C   0  0
    8.7759    9.7058    0.0000 C   0  0
    5.2829    5.0142    0.0000 C   0  0
    6.1995    5.0000    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  6
 15 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 22  1  6
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 19 27  1  1
 11 28  1  6
 26 29  1  0
 26 30  1  0
  4 27  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01100000

> <Synonyms>
LMST01100000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01100000

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)CCC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
27549

> <Molecular_Formula>
C30H52

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.4069

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    8.6772    6.8599    0.0000 C   0  0
    8.6724    8.5749    0.0000 C   0  0
    7.9301    8.1420    0.0000 C   0  0
    7.9376    7.2850    0.0000 C   0  0  1  0  0  0
    9.4228    8.1506    0.0000 C   0  0  1  0  0  0
    9.4198    7.2927    0.0000 C   0  0  1  0  0  0
   10.9047    7.2876    0.0000 C   0  0
   10.9078    8.1454    0.0000 C   0  0
   10.1667    8.5795    0.0000 C   0  0  2  0  0  0
   10.1576    9.4136    0.0000 C   0  0  1  0  0  0
   10.8964    9.8329    0.0000 C   0  0
   11.6200    9.4118    0.0000 C   0  0
   12.3465    9.8278    0.0000 C   0  0
   13.0701    9.4068    0.0000 C   0  0
   13.7966    9.8228    0.0000 C   0  0
   13.0701    8.5601    0.0000 C   0  0
    7.1997    6.8599    0.0000 C   0  0  2  0  0  0
    7.1997    6.0069    0.0000 C   0  0  1  0  0  0
    7.9376    5.5819    0.0000 C   0  0
    8.6772    6.0069    0.0000 C   0  0
    6.4664    7.2834    0.0000 C   0  0
    5.7332    6.8599    0.0000 C   0  0
    5.7332    6.0133    0.0000 C   0  0  1  0  0  0
    6.4664    5.5901    0.0000 C   0  0
    5.0000    5.5901    0.0000 O   0  0
    9.5040    9.8247    0.0000 C   0  0
    6.1258    5.0000    0.0000 C   0  0
    6.7841    5.0398    0.0000 C   0  0
    7.3816    7.5388    0.0000 C   0  0
   12.3465   10.5646    0.0000 C   0  0
    9.4228    8.8400    0.0000 C   0  0
    9.4198    6.7458    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20  1  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 23 25  1  1
 10 26  1  6
 24 27  1  0
 24 28  1  0
 17 29  1  1
 13 30  2  0
  4 29  1  1
  5 31  1  1
  6 32  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01100001

> <Synonyms>
LMST01100001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01100001

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
27550

> <Molecular_Formula>
C31H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.401815

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    8.6668    6.8547    0.0000 C   0  0
    8.6621    8.5648    0.0000 C   0  0
    7.9219    8.1332    0.0000 C   0  0
    7.9293    7.2785    0.0000 C   0  0  1  0  0  0
    9.4104    8.1417    0.0000 C   0  0  1  0  0  0
    9.4074    7.2863    0.0000 C   0  0  1  0  0  0
   10.8881    7.2811    0.0000 C   0  0
   10.8912    8.1365    0.0000 C   0  0
   10.1522    8.5694    0.0000 C   0  0  2  0  0  0
   10.1431    9.4012    0.0000 C   0  0  1  0  0  0
   10.8798    9.8193    0.0000 C   0  0
   11.6013    9.3994    0.0000 C   0  0
   12.3259    9.8142    0.0000 C   0  0
   13.0474    9.3943    0.0000 C   0  0
   13.7719    9.8092    0.0000 C   0  0
   13.0474    8.5500    0.0000 C   0  0
    7.1935    6.8547    0.0000 C   0  0  2  0  0  0
    7.1935    6.0041    0.0000 C   0  0  1  0  0  0
    7.9293    5.5802    0.0000 C   0  0
    8.6668    6.0041    0.0000 C   0  0
    6.4623    7.2769    0.0000 C   0  0
    5.7311    6.8547    0.0000 C   0  0
    5.7311    6.0104    0.0000 C   0  0  1  0  0  0
    6.4623    5.5884    0.0000 C   0  0
    5.0000    5.5884    0.0000 O   0  0
    9.4914    9.8111    0.0000 C   0  0
    6.1226    5.0000    0.0000 C   0  0
    6.7791    5.0397    0.0000 C   0  0
    7.3749    7.5316    0.0000 C   0  0
    9.4104    8.8293    0.0000 C   0  0
    9.4074    6.7409    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20  1  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 23 25  1  1
 10 26  1  6
 24 27  1  0
 24 28  1  0
 17 29  1  1
  4 29  1  1
  5 30  1  1
  6 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01100002

> <Synonyms>
LMST01100002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01100002

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
27551

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    5.7007    6.9059    0.0000 C   0  0
    5.7007    6.0961    0.0000 C   0  0  1  0  0  0
    6.3997    5.6952    0.0000 C   0  0
    6.3997    7.3149    0.0000 C   0  0
    7.0986    6.9059    0.0000 C   0  0  1  0  0  0
    7.0996    6.0961    0.0000 C   0  0
    7.7976    5.6943    0.0000 C   0  0
    8.4990    6.0978    0.0000 C   0  0
    7.7956    7.3140    0.0000 C   0  0  1  0  0  0
    8.4938    6.9054    0.0000 C   0  0
    8.5014    8.5205    0.0000 C   0  0
    7.7963    8.1206    0.0000 C   0  0
    9.1996    8.1119    0.0000 C   0  0  1  0  0  0
    9.1938    7.3070    0.0000 C   0  0  1  0  0  0
   10.5835    7.2968    0.0000 C   0  0
   10.5894    8.1018    0.0000 C   0  0
    9.8952    8.5138    0.0000 C   0  0  2  0  0  0
    9.9000    9.3236    0.0000 C   0  0
   10.6038    9.7244    0.0000 C   0  0
    9.2011    9.7328    0.0000 C   0  0
   11.3027    9.3154    0.0000 C   0  0
   12.0064    9.7161    0.0000 C   0  0
   12.7054    9.3070    0.0000 C   0  0
   13.4092    9.7078    0.0000 C   0  0
   12.7006    8.4972    0.0000 C   0  0
    9.1937    8.9224    0.0000 C   0  0
    5.0000    5.6901    0.0000 O   0  0
    5.9870    5.0000    0.0000 C   0  0
    6.7968    5.0000    0.0000 C   0  0
    7.0913    7.7198    0.0000 C   0  0
    9.1895    6.5010    0.0000 C   0  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  1  2  1  0
  1  4  1  0
  2 27  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  3 28  1  0
 17 13  1  0
  3 29  1  0
  5 30  1  1
 14 15  1  0
  9 30  1  1
  7  8  1  0
 14 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01100003

> <Synonyms>
LMST01100003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01100003

> <Canonical_Smiles>
CC(CCC=C(C)C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
27552

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    5.7005    6.9054    0.0000 C   0  0
    5.7005    6.0958    0.0000 C   0  0  1  0  0  0
    6.3993    5.6951    0.0000 C   0  0
    6.3993    7.3143    0.0000 C   0  0
    7.0980    6.9054    0.0000 C   0  0  1  0  0  0
    7.0990    6.0958    0.0000 C   0  0
    7.7969    5.6941    0.0000 C   0  0
    8.4980    6.0975    0.0000 C   0  0
    7.7948    7.3134    0.0000 C   0  0  1  0  0  0
    8.4928    6.9049    0.0000 C   0  0
    8.5005    8.5196    0.0000 C   0  0
    7.7956    8.1198    0.0000 C   0  0
    9.1986    8.1111    0.0000 C   0  0  1  0  0  0
    9.1927    7.3064    0.0000 C   0  0
   10.5820    7.2962    0.0000 C   0  0
   10.5879    8.1010    0.0000 C   0  0
    9.8939    8.5129    0.0000 C   0  0  2  0  0  0
    9.8987    9.3225    0.0000 C   0  0
   10.6023    9.7232    0.0000 C   0  0
    9.2000    9.7315    0.0000 C   0  0
   11.3010    9.3143    0.0000 C   0  0
   12.0045    9.7149    0.0000 C   0  0
   12.7033    9.3059    0.0000 C   0  0
   13.4069    9.7066    0.0000 C   0  0
   12.6986    8.4963    0.0000 C   0  0
    9.1925    8.9213    0.0000 C   0  0
    5.0000    5.6900    0.0000 O   0  0
    7.0908    7.7192    0.0000 C   0  0
   11.9976   10.5283    0.0000 C   0  0
    5.9868    5.0000    0.0000 C   0  0
    6.7964    5.0000    0.0000 C   0  0
 17 18  1  1
  8 10  1  0
 18 19  1  0
  9 10  1  0
 18 20  1  0
  3  6  1  0
 19 21  1  0
  5  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  0
 23 25  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 26  1  1
 13 14  1  0
  5 28  1  1
  1  2  1  0
  1  4  1  0
  2 27  1  1
  2  3  1  0
  5  9  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 22 29  1  0
 14 15  1  0
  3 30  1  0
  7  8  1  0
  3 31  1  0
  9 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01100004

> <Synonyms>
LMST01100004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01100004

> <Canonical_Smiles>
CC(C)C(C)CCC(C)[C@H]1CCC2C3CCC4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

> <MMDid>
27553

> <Molecular_Formula>
C30H52O

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.401815

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    6.3498    6.8174    0.0000 C   0  0
    5.5629    6.3630    0.0000 C   0  0
    5.5629    5.4544    0.0000 C   0  0  1  0  0  0
    6.3498    5.0000    0.0000 C   0  0
    7.1365    5.4544    0.0000 C   0  0
    7.9234    5.0000    0.0000 C   0  0
    8.7104    5.4544    0.0000 C   0  0
    8.7104    6.3630    0.0000 C   0  0  2  0  0  0
    7.9234    6.8174    0.0000 C   0  0  1  0  0  0
    7.1365    6.3630    0.0000 C   0  0  1  0  0  0
    7.9234    7.7259    0.0000 C   0  0
    8.7104    8.1803    0.0000 C   0  0
    9.4972    7.7259    0.0000 C   0  0  1  0  0  0
    9.4972    6.8174    0.0000 C   0  0  1  0  0  0
   11.0710    6.8174    0.0000 C   0  0
   11.0710    7.7259    0.0000 C   0  0
   10.2841    8.1803    0.0000 C   0  0  2  0  0  0
    9.4972    8.4302    0.0000 C   0  0
    7.1365    6.9993    0.0000 C   0  0
   10.2841    8.9072    0.0000 C   0  0  2  0  0  0
    9.5442    9.1054    0.0000 C   0  0
   10.9136    9.2706    0.0000 C   0  0
   11.5432    8.9072    0.0000 C   0  0
   12.1727    9.2706    0.0000 C   0  0
    5.0000    5.1295    0.0000 O   0  0
   12.7829    8.9182    0.0000 C   0  0
   13.3932    9.2706    0.0000 C   0  0
   12.7829    8.2683    0.0000 C   0  0
   11.5432    9.7585    0.0000 C   0  0  2  0  0  0
   11.6865   10.2939    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 24  1  0
 29 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01110001

> <Synonyms>
LMST01110001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01110001

> <Canonical_Smiles>
CC(C)C1=C(C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1C

> <MMDid>
27554

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    7.8775    6.2492    0.0000 C   0  0  2  0  0  0
    7.8729    7.9254    0.0000 C   0  0
    7.1472    7.5023    0.0000 C   0  0
    7.1546    6.6646    0.0000 C   0  0  2  0  0  0
    8.6064    7.5106    0.0000 C   0  0  1  0  0  0
    8.6033    6.6722    0.0000 C   0  0  1  0  0  0
   10.0547    6.6671    0.0000 C   0  0
   10.0577    7.5056    0.0000 C   0  0
    9.3334    7.9299    0.0000 C   0  0  2  0  0  0
    8.6064    8.2586    0.0000 C   0  0
    9.3244    8.7452    0.0000 C   0  0  1  0  0  0
    6.4333    6.2492    0.0000 C   0  0  2  0  0  0
    6.4333    5.4155    0.0000 C   0  0
    7.1546    5.0000    0.0000 C   0  0
    7.8775    5.4155    0.0000 C   0  0
    5.7166    6.6630    0.0000 C   0  0
    5.0000    6.2492    0.0000 C   0  0
    5.0000    5.4217    0.0000 C   0  0
    5.7166    5.0080    0.0000 C   0  0
    6.4333    6.9135    0.0000 C   0  0
   10.1264    9.2081    0.0000 C   0  0
    9.9339   10.1140    0.0000 C   0  0
    9.0129   10.2108    0.0000 O   0  0
    8.6363    9.3648    0.0000 C   0  0
   10.4071   10.5872    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 15  1  6
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 11 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 11  1  0
 22 25  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01120000

> <Synonyms>
LMST01120000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01120000

> <Canonical_Smiles>
C[C@]12CCCCC1CC[C@H]3[C@@H]4CC[C@H]([C@@H]5COC(=O)C5)[C@@]4(C)CC[C@H]23

> <MMDid>
27555

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    6.3158    6.9877    0.0000 C   0  0
    5.5487    6.5448    0.0000 C   0  0
    5.5487    5.6591    0.0000 C   0  0  1  0  0  0
    6.3158    5.2162    0.0000 C   0  0
    7.0827    5.6591    0.0000 C   0  0  1  0  0  0
    7.8498    5.2162    0.0000 C   0  0
    8.6170    5.6591    0.0000 C   0  0
    8.6170    6.5448    0.0000 C   0  0  2  0  0  0
    7.8498    6.9877    0.0000 C   0  0  1  0  0  0
    7.0827    6.5448    0.0000 C   0  0  1  0  0  0
    7.8498    7.8734    0.0000 C   0  0
    8.6170    8.3164    0.0000 C   0  0
    9.3839    7.8734    0.0000 C   0  0  1  0  0  0
    9.3839    6.9877    0.0000 C   0  0  2  0  0  0
   10.9182    6.9877    0.0000 C   0  0
   10.9182    7.8734    0.0000 C   0  0
   10.1511    8.3164    0.0000 C   0  0  2  0  0  0
    9.3839    8.5600    0.0000 C   0  0
    7.0827    7.1651    0.0000 C   0  0
   10.1511    9.0250    0.0000 C   0  0
    5.0000    5.3424    0.0000 O   0  0
    9.3839    6.3004    0.0000 O   0  0
   10.7109    9.5847    0.0000 C   0  0
   10.3515   10.2899    0.0000 C   0  0
    9.5697   10.1661    0.0000 O   0  0
    9.4459    9.3844    0.0000 C   0  0
   10.5949   10.7116    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  1
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 21  1  1
 14 22  1  1
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01120001

> <Synonyms>
LMST01120001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01120001

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5

> <MMDid>
27556

> <Molecular_Formula>
C23H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.24571

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    7.9472    6.2794    0.0000 C   0  0  2  0  0  0
    7.9425    7.9964    0.0000 C   0  0
    7.1993    7.5630    0.0000 C   0  0
    7.2069    6.7050    0.0000 C   0  0  2  0  0  0
    8.6938    7.5714    0.0000 C   0  0  1  0  0  0
    8.6907    6.7127    0.0000 C   0  0  1  0  0  0
   10.1772    6.7074    0.0000 C   0  0
   10.1803    7.5663    0.0000 C   0  0
    9.4385    8.0010    0.0000 C   0  0  2  0  0  0
    8.6938    8.2157    0.0000 C   0  0
    6.4680    6.2794    0.0000 C   0  0  2  0  0  0
    6.4680    5.4255    0.0000 C   0  0
    7.2069    5.0000    0.0000 C   0  0
    7.9472    5.4255    0.0000 C   0  0
    5.7340    6.7032    0.0000 C   0  0
    5.0000    6.2794    0.0000 C   0  0
    5.0000    5.4318    0.0000 C   0  0
    5.7340    5.0081    0.0000 C   0  0
    6.4680    6.9617    0.0000 C   0  0
    9.4385    8.7618    0.0000 C   0  0  1  0  0  0
   10.1911    9.1962    0.0000 C   0  0
   10.1911   10.0652    0.0000 C   0  0
    9.4385   10.4997    0.0000 C   0  0
    8.6859   10.0652    0.0000 O   0  0
    8.6859    9.1962    0.0000 C   0  0
    9.4385   11.1637    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 14  1  6
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 11 19  1  1
  9 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01130000

> <Synonyms>
LMST01130000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01130000

> <Canonical_Smiles>
C[C@]12CCCCC1CC[C@H]3[C@@H]4CC[C@H]([C@H]5CCC(=O)OC5)[C@@]4(C)CC[C@H]23

> <MMDid>
27557

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    6.3205    6.9949    0.0000 C   0  0
    5.5507    6.5504    0.0000 C   0  0
    5.5507    5.6615    0.0000 C   0  0  1  0  0  0
    6.3205    5.2170    0.0000 C   0  0
    7.0902    5.6615    0.0000 C   0  0  1  0  0  0
    7.8601    5.2170    0.0000 C   0  0
    8.6300    5.6615    0.0000 C   0  0
    8.6300    6.5504    0.0000 C   0  0  2  0  0  0
    7.8601    6.9949    0.0000 C   0  0  1  0  0  0
    7.0902    6.5504    0.0000 C   0  0  1  0  0  0
    7.8601    7.8838    0.0000 C   0  0
    8.6300    8.3283    0.0000 C   0  0
    9.3997    7.8838    0.0000 C   0  0  1  0  0  0
    9.3997    6.9949    0.0000 C   0  0  2  0  0  0
   10.9395    6.9949    0.0000 C   0  0
   10.9395    7.8838    0.0000 C   0  0
   10.1697    8.3283    0.0000 C   0  0  2  0  0  0
    9.3997    8.5728    0.0000 C   0  0
    7.0902    7.1729    0.0000 C   0  0
   10.1697    9.0395    0.0000 C   0  0
    5.0000    5.3436    0.0000 O   0  0
    9.3997    6.3052    0.0000 O   0  0
   10.8332    9.4226    0.0000 C   0  0
   10.8332   10.1886    0.0000 C   0  0
   10.1697   10.5717    0.0000 C   0  0
    9.5063   10.1886    0.0000 O   0  0
    9.5063    9.4226    0.0000 C   0  0
   10.1697   11.1569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  1
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 21  1  1
 14 22  1  1
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  2  0
 25 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01130001

> <Synonyms>
LMST01130001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01130001

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=COC(=O)C=C5

> <MMDid>
27558

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 33  0  0  0  0            999 V2000
    5.7198    6.6624    0.0000 C   0  0
    5.0000    6.2467    0.0000 C   0  0
    5.0000    5.4156    0.0000 C   0  0
    5.7198    5.0000    0.0000 C   0  0
    6.4394    5.4156    0.0000 C   0  0
    7.1592    5.0000    0.0000 C   0  0
    7.8791    5.4156    0.0000 C   0  0
    7.8791    6.2467    0.0000 C   0  0  2  0  0  0
    7.1592    6.6624    0.0000 C   0  0  1  0  0  0
    6.4394    6.2467    0.0000 C   0  0  1  0  0  0
    7.1592    7.4935    0.0000 C   0  0
    7.8791    7.9090    0.0000 C   0  0
    8.5988    7.4935    0.0000 C   0  0  1  0  0  0
    8.5988    6.6624    0.0000 C   0  0  1  0  0  0
   10.0384    6.6624    0.0000 C   0  0
   10.0384    7.4935    0.0000 C   0  0  1  0  0  0
    9.3186    7.9090    0.0000 C   0  0  2  0  0  0
    8.5988    8.1376    0.0000 C   0  0
    6.4394    6.8287    0.0000 C   0  0
   10.7583    7.9090    0.0000 N   0  0
    9.3186    8.7402    0.0000 C   0  0  2  0  0  0
    8.8382    9.2207    0.0000 C   0  0
   10.7505    8.7317    0.0000 C   0  0  1  0  0  0
   11.4746    7.5044    0.0000 C   0  0
   12.1832    7.9090    0.0000 C   0  0  2  0  0  0
   12.1832    8.7317    0.0000 C   0  0
   11.4746    9.1363    0.0000 C   0  0
   12.7614    7.5752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 16 20  1  1
 17 21  1  1
 21 22  1  6
 21 23  1  0
 23 20  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 27  1  1
 25 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150000

> <Synonyms>
LMST01150000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150000

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CCC6CCCC[C@]6(C)[C@H]5CC[C@]34C)N2C1

> <MMDid>
27559

> <Molecular_Formula>
C27H45N

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.355199

$$$$

  SciTegic01210910592D

 29 34  0  0  0  0            999 V2000
    6.2561    6.8469    0.0000 C   0  0
    5.5238    6.4240    0.0000 C   0  0
    5.5238    5.5785    0.0000 C   0  0  1  0  0  0
    6.2561    5.1557    0.0000 C   0  0
    6.9882    5.5785    0.0000 C   0  0  2  0  0  0
    7.7205    5.1557    0.0000 C   0  0
    8.4528    5.5785    0.0000 C   0  0
    8.4528    6.4240    0.0000 C   0  0  2  0  0  0
    7.7205    6.8469    0.0000 C   0  0  1  0  0  0
    6.9882    6.4240    0.0000 C   0  0  1  0  0  0
    7.7205    7.6924    0.0000 C   0  0
    8.4528    8.1152    0.0000 C   0  0
    9.1850    7.6924    0.0000 C   0  0  1  0  0  0
    9.1850    6.8469    0.0000 C   0  0  1  0  0  0
   10.6496    6.8469    0.0000 C   0  0
   10.6496    7.6924    0.0000 C   0  0  1  0  0  0
    9.9174    8.1152    0.0000 C   0  0  2  0  0  0
    9.1850    8.3478    0.0000 C   0  0
    6.9882    7.0162    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
   11.3820    8.1152    0.0000 N   0  0
   11.3820    8.9609    0.0000 C   0  0  1  0  0  0
    9.9174    8.9609    0.0000 C   0  0  1  0  0  0
    9.4286    9.4497    0.0000 C   0  0
   12.1143    7.6925    0.0000 C   0  0
   12.8466    8.1152    0.0000 C   0  0  2  0  0  0
   12.8466    8.9609    0.0000 C   0  0
   12.1143    9.3836    0.0000 C   0  0
   13.3276    7.6343    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 21 22  1  0
 17 23  1  1
 23 22  1  0
 23 24  1  6
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 22 28  1  1
 26 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150001

> <Synonyms>
LMST01150001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150001

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1

> <MMDid>
27560

> <Molecular_Formula>
C27H45NO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.350114

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    6.2166    6.7889    0.0000 C   0  0
    5.5073    6.3793    0.0000 C   0  0
    5.5073    5.5604    0.0000 C   0  0  1  0  0  0
    6.2166    5.1508    0.0000 C   0  0
    6.9258    5.5604    0.0000 C   0  0  2  0  0  0
    7.6351    5.1508    0.0000 C   0  0
    8.3444    5.5604    0.0000 C   0  0
    8.3444    6.3793    0.0000 C   0  0  2  0  0  0
    7.6351    6.7889    0.0000 C   0  0  1  0  0  0
    6.9258    6.3793    0.0000 C   0  0  1  0  0  0
    7.6351    7.6079    0.0000 C   0  0
    8.3444    8.0174    0.0000 C   0  0
    9.0536    7.6079    0.0000 C   0  0  1  0  0  0
    9.0536    6.7889    0.0000 C   0  0  1  0  0  0
   10.4723    6.7889    0.0000 C   0  0
   10.4723    7.6079    0.0000 C   0  0  1  0  0  0
    9.7630    8.0174    0.0000 C   0  0  2  0  0  0
    9.0536    8.2426    0.0000 C   0  0
    6.9258    6.9528    0.0000 C   0  0
    5.0000    5.2675    0.0000 O   0  0
   11.1816    8.0174    0.0000 O   0  0
   11.1816    8.8365    0.0000 C   0  0  2  0  0  0
    9.7630    8.8365    0.0000 C   0  0  1  0  0  0
    9.2895    9.3099    0.0000 C   0  0
   11.8241    9.2074    0.0000 N   0  0
   12.7538    8.9583    0.0000 C   0  0
   13.5436    9.4142    0.0000 C   0  0
   11.9084    8.8365    0.0000 C   0  0
   14.1063    9.0894    0.0000 C   0  0
   12.9495    8.4182    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 21 22  1  0
 17 23  1  1
 23 22  1  0
 23 24  1  6
 22 25  1  6
 25 26  1  0
 26 27  1  0
 22 28  1  1
 27 29  1  0
 28 30  1  0
 30 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150002

> <Synonyms>
LMST01150002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150002

> <Canonical_Smiles>
CC1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27561

> <Molecular_Formula>
C27H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.345029

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    6.2134    6.7842    0.0000 C   0  0
    5.5060    6.3757    0.0000 C   0  0
    5.5060    5.5589    0.0000 C   0  0  1  0  0  0
    6.2134    5.1504    0.0000 C   0  0
    6.9207    5.5589    0.0000 C   0  0  2  0  0  0
    7.6281    5.1504    0.0000 C   0  0
    8.3356    5.5589    0.0000 C   0  0
    8.3356    6.3757    0.0000 C   0  0  2  0  0  0
    7.6281    6.7842    0.0000 C   0  0  1  0  0  0
    6.9207    6.3757    0.0000 C   0  0  1  0  0  0
    7.6281    7.6010    0.0000 C   0  0
    8.3356    8.0094    0.0000 C   0  0
    9.0429    7.6010    0.0000 C   0  0  1  0  0  0
    9.0429    6.7842    0.0000 C   0  0  1  0  0  0
   10.4578    6.7842    0.0000 C   0  0
   10.4578    7.6010    0.0000 C   0  0  1  0  0  0
    9.7504    8.0094    0.0000 C   0  0  2  0  0  0
    9.0429    8.2341    0.0000 C   0  0
    6.9207    6.9476    0.0000 C   0  0
    5.0000    5.2668    0.0000 O   0  0
   11.1653    8.0094    0.0000 O   0  0
   11.1653    8.8263    0.0000 C   0  0  1  0  0  0
    9.7504    8.8263    0.0000 C   0  0  1  0  0  0
    9.2782    9.2985    0.0000 C   0  0
   13.5210    9.4026    0.0000 C   0  0
   11.8901    8.8263    0.0000 N   0  0
   14.0822    9.0786    0.0000 C   0  0
   11.8180    9.4791    0.0000 C   0  0
   12.5561    9.0530    0.0000 C   0  0
   12.7651    8.4501    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 21 22  1  0
 17 23  1  1
 23 22  1  0
 23 24  1  6
 22 26  1  1
 25 27  1  0
 22 28  1  6
 28 29  1  0
 29 25  1  0
 26 30  1  0
 30 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150003

> <Synonyms>
LMST01150003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150003

> <Canonical_Smiles>
CC1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27562

> <Molecular_Formula>
C27H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.345029

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    6.2079    6.6264    0.0000 C   0  0
    5.5037    6.2197    0.0000 C   0  0
    5.5037    5.4067    0.0000 C   0  0  1  0  0  0
    6.2079    5.0000    0.0000 C   0  0
    6.9120    5.4067    0.0000 C   0  0
    7.6162    5.0000    0.0000 C   0  0
    8.3205    5.4067    0.0000 C   0  0
    8.3205    6.2197    0.0000 C   0  0  2  0  0  0
    7.6162    6.6264    0.0000 C   0  0  1  0  0  0
    6.9120    6.2197    0.0000 C   0  0  1  0  0  0
    7.6162    7.4395    0.0000 C   0  0
    8.3205    7.8461    0.0000 C   0  0
    9.0246    7.4395    0.0000 C   0  0  1  0  0  0
    9.0246    6.6264    0.0000 C   0  0  1  0  0  0
   10.4331    6.6264    0.0000 C   0  0
   10.4331    7.4395    0.0000 C   0  0  1  0  0  0
    9.7289    7.8461    0.0000 C   0  0  2  0  0  0
    9.0246    8.0697    0.0000 C   0  0
    6.9120    6.7891    0.0000 C   0  0
    5.0000    5.1159    0.0000 O   0  0
   11.1373    7.8461    0.0000 O   0  0
   11.1373    8.6593    0.0000 C   0  0  2  0  0  0
    9.7289    8.6593    0.0000 C   0  0  1  0  0  0
    9.2588    9.1294    0.0000 C   0  0
   11.7753    9.0276    0.0000 N   0  0
   12.6984    8.7802    0.0000 C   0  0
   13.4825    9.2330    0.0000 C   0  0
   11.8589    8.6593    0.0000 C   0  0
   14.0411    8.9104    0.0000 C   0  0
   12.7909    8.2441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 21 22  1  0
 17 23  1  1
 23 22  1  0
 23 24  1  6
 22 25  1  6
 25 26  1  0
 26 27  1  0
 22 28  1  1
 27 29  1  0
 28 30  1  0
 30 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150004

> <Synonyms>
LMST01150004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150004

> <Canonical_Smiles>
CC1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27563

> <Molecular_Formula>
C27H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.329379

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    6.2038    6.6209    0.0000 C   0  0
    5.5020    6.2156    0.0000 C   0  0
    5.5020    5.4053    0.0000 C   0  0  1  0  0  0
    6.2038    5.0000    0.0000 C   0  0
    6.9056    5.4053    0.0000 C   0  0
    7.6074    5.0000    0.0000 C   0  0
    8.3093    5.4053    0.0000 C   0  0
    8.3093    6.2156    0.0000 C   0  0  2  0  0  0
    7.6074    6.6209    0.0000 C   0  0  1  0  0  0
    6.9056    6.2156    0.0000 C   0  0  1  0  0  0
    7.6074    7.4313    0.0000 C   0  0
    8.3093    7.8365    0.0000 C   0  0
    9.0111    7.4313    0.0000 C   0  0  1  0  0  0
    9.0111    6.6209    0.0000 C   0  0  1  0  0  0
   10.4148    6.6209    0.0000 C   0  0
   10.4148    7.4313    0.0000 C   0  0  1  0  0  0
    9.7130    7.8365    0.0000 C   0  0  2  0  0  0
    9.0111    8.0594    0.0000 C   0  0
    6.9056    6.7831    0.0000 C   0  0
    5.0000    5.1155    0.0000 O   0  0
   11.1166    7.8365    0.0000 O   0  0
   11.1166    8.6470    0.0000 C   0  0  1  0  0  0
    9.7130    8.6470    0.0000 C   0  0  1  0  0  0
    9.2445    9.1154    0.0000 C   0  0
   13.4538    9.2187    0.0000 C   0  0
   11.8358    8.6470    0.0000 N   0  0
   14.0106    8.8972    0.0000 C   0  0
   11.7643    9.2945    0.0000 C   0  0
   12.4965    8.8718    0.0000 C   0  0
   12.6431    8.2737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 21 22  1  0
 17 23  1  1
 23 22  1  0
 23 24  1  6
 22 26  1  1
 25 27  1  0
 22 28  1  6
 28 29  1  0
 29 25  1  0
 26 30  1  0
 30 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150005

> <Synonyms>
LMST01150005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150005

> <Canonical_Smiles>
CC1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27564

> <Molecular_Formula>
C27H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.329379

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.2758    6.7178    0.0000 C   0  0
    5.5320    6.2883    0.0000 C   0  0
    5.5320    5.4295    0.0000 C   0  0  1  0  0  0
    6.2758    5.0000    0.0000 C   0  0
    7.0195    5.4295    0.0000 C   0  0
    7.7633    5.0000    0.0000 C   0  0
    8.5072    5.4295    0.0000 C   0  0
    8.5072    6.2883    0.0000 C   0  0  2  0  0  0
    7.7633    6.7178    0.0000 C   0  0  1  0  0  0
    7.0195    6.2883    0.0000 C   0  0  1  0  0  0
    7.7633    7.5766    0.0000 C   0  0
    8.5072    8.0061    0.0000 C   0  0
    9.2509    7.5766    0.0000 C   0  0  1  0  0  0
    9.2509    6.7178    0.0000 C   0  0  1  0  0  0
   10.7386    6.7178    0.0000 C   0  0
   10.7386    7.5766    0.0000 C   0  0
    9.9948    8.0061    0.0000 C   0  0  2  0  0  0
    9.2509    8.2423    0.0000 C   0  0
    7.0195    6.8897    0.0000 C   0  0
    5.0000    5.1224    0.0000 O   0  0
    9.9948    8.8650    0.0000 C   0  0
    9.4983    9.3615    0.0000 C   0  0
   10.1159    8.8774    0.0000 C   0  0
   10.6901    9.2089    0.0000 C   0  0
   11.2773    8.6217    0.0000 N   0  0
   12.0794    8.8367    0.0000 C   0  0
   12.2943    9.6387    0.0000 C   0  0  2  0  0  0
   11.7071   10.2259    0.0000 C   0  0
   10.9051   10.0110    0.0000 C   0  0
   12.9578    9.8165    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 17 21  1  1
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150006

> <Synonyms>
LMST01150006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150006

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H]5CCC(=NC5)C

> <MMDid>
27565

> <Molecular_Formula>
C28H47NO

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.365764

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    6.2723    6.7131    0.0000 C   0  0
    5.5306    6.2848    0.0000 C   0  0
    5.5306    5.4283    0.0000 C   0  0  1  0  0  0
    6.2723    5.0000    0.0000 C   0  0
    7.0140    5.4283    0.0000 C   0  0
    7.7557    5.0000    0.0000 C   0  0
    8.4976    5.4283    0.0000 C   0  0
    8.4976    6.2848    0.0000 C   0  0  2  0  0  0
    7.7557    6.7131    0.0000 C   0  0  1  0  0  0
    7.0140    6.2848    0.0000 C   0  0  1  0  0  0
    7.7557    7.5695    0.0000 C   0  0
    8.4976    7.9979    0.0000 C   0  0
    9.2392    7.5695    0.0000 C   0  0  1  0  0  0
    9.2392    6.7131    0.0000 C   0  0  1  0  0  0
   10.7228    6.7131    0.0000 C   0  0
   10.7228    7.5695    0.0000 C   0  0  2  0  0  0
    9.9811    7.9979    0.0000 C   0  0  2  0  0  0
    9.2392    8.2334    0.0000 C   0  0
    7.0140    6.8845    0.0000 C   0  0
    5.0000    5.1220    0.0000 O   0  0
    9.9811    8.8544    0.0000 C   0  0  1  0  0  0
   10.6745    9.1973    0.0000 C   0  0
   11.2600    8.6118    0.0000 N   0  0
   12.0599    8.8261    0.0000 C   0  0
   12.2742    9.6260    0.0000 C   0  0  2  0  0  0
   11.6886   10.2115    0.0000 C   0  0
   10.8888    9.9972    0.0000 C   0  0
   12.9359    9.8033    0.0000 C   0  0
   11.3008    7.9365    0.0000 O   0  0
    9.3952    9.4138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 17 21  1  1
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 16 29  1  6
 21 30  1  6
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150008

> <Synonyms>
LMST01150008

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150008

> <Canonical_Smiles>
C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C5=NC[C@@H](C)CC5

> <MMDid>
27566

> <Molecular_Formula>
C27H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.329379

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    6.2561    6.6913    0.0000 C   0  0
    5.5238    6.2684    0.0000 C   0  0
    5.5238    5.4228    0.0000 C   0  0  1  0  0  0
    6.2561    5.0000    0.0000 C   0  0
    6.9884    5.4228    0.0000 C   0  0
    7.7207    5.0000    0.0000 C   0  0
    8.4531    5.4228    0.0000 C   0  0
    8.4531    6.2684    0.0000 C   0  0  2  0  0  0
    7.7207    6.6913    0.0000 C   0  0  1  0  0  0
    6.9884    6.2684    0.0000 C   0  0  1  0  0  0
    7.7207    7.5369    0.0000 C   0  0
    8.4531    7.9598    0.0000 C   0  0
    9.1854    7.5369    0.0000 C   0  0  1  0  0  0
    9.1854    6.6913    0.0000 C   0  0  1  0  0  0
   10.6501    6.6913    0.0000 C   0  0
   10.6501    7.5369    0.0000 C   0  0  1  0  0  0
    9.9178    7.9598    0.0000 C   0  0  2  0  0  0
    9.1854    8.1923    0.0000 C   0  0
    6.9884    6.8606    0.0000 C   0  0
    5.0000    5.1205    0.0000 O   0  0
   11.3825    7.9598    0.0000 N   0  0
   11.3825    8.8054    0.0000 C   0  0  1  0  0  0
    9.9178    8.8054    0.0000 C   0  0  1  0  0  0
    9.4289    9.2942    0.0000 C   0  0
   12.1148    7.5369    0.0000 C   0  0
   12.8472    7.9598    0.0000 C   0  0  2  0  0  0
   12.8472    8.8054    0.0000 C   0  0
   12.1148    9.2282    0.0000 C   0  0  2  0  0  0
   13.3282    7.4787    0.0000 C   0  0
   12.1086    9.8043    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 16 21  1  1
 22 21  1  1
 17 23  1  1
 23 22  1  0
 23 24  1  6
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 26 29  1  6
 28 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150009

> <Synonyms>
LMST01150009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150009

> <Canonical_Smiles>
C[C@H]1C[C@H](O)[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1

> <MMDid>
27567

> <Molecular_Formula>
C27H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.329379

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    6.2379    6.6669    0.0000 C   0  0
    5.5162    6.2501    0.0000 C   0  0
    5.5162    5.4168    0.0000 C   0  0  1  0  0  0
    6.2379    5.0000    0.0000 C   0  0
    6.9596    5.4168    0.0000 C   0  0
    7.6813    5.0000    0.0000 C   0  0
    8.4031    5.4168    0.0000 C   0  0
    8.4031    6.2501    0.0000 C   0  0  2  0  0  0
    7.6813    6.6669    0.0000 C   0  0  1  0  0  0
    6.9596    6.2501    0.0000 C   0  0  1  0  0  0
    7.6813    7.5002    0.0000 C   0  0
    8.4031    7.9169    0.0000 C   0  0
    9.1247    7.5002    0.0000 C   0  0  1  0  0  0
    9.1247    6.6669    0.0000 C   0  0  1  0  0  0
   10.5682    6.6669    0.0000 C   0  0
   10.5682    7.5002    0.0000 C   0  0  2  0  0  0
    9.8465    7.9169    0.0000 C   0  0  2  0  0  0
    9.1247    8.1460    0.0000 C   0  0
    6.9596    6.8336    0.0000 C   0  0
    5.0000    5.1188    0.0000 O   0  0
   11.2900    8.7503    0.0000 C   0  0  1  0  0  0
    9.8465    8.7503    0.0000 C   0  0  1  0  0  0
    9.3648    9.2321    0.0000 C   0  0
   11.1514    7.9498    0.0000 O   0  0
   11.9431    9.3247    0.0000 N   0  0
   12.1097    8.9914    0.0000 C   0  0
   12.8180    8.6998    0.0000 C   0  0
   12.7972    9.0956    0.0000 C   0  0
   13.4430    9.4497    0.0000 C   0  0
   13.4222   10.0331    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 17 22  1  1
 22 21  1  0
 22 23  1  6
 16 24  1  6
 21 25  1  6
 21 26  1  1
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 27  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150010

> <Synonyms>
LMST01150010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150010

> <Canonical_Smiles>
C[C@H]([C@@H]1CCC(C)CN1)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
27568

> <Molecular_Formula>
C27H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.345029

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    6.2723    6.7131    0.0000 C   0  0
    5.5306    6.2848    0.0000 C   0  0
    5.5306    5.4283    0.0000 C   0  0  1  0  0  0
    6.2723    5.0000    0.0000 C   0  0
    7.0140    5.4283    0.0000 C   0  0
    7.7557    5.0000    0.0000 C   0  0
    8.4976    5.4283    0.0000 C   0  0
    8.4976    6.2848    0.0000 C   0  0  2  0  0  0
    7.7557    6.7131    0.0000 C   0  0  1  0  0  0
    7.0140    6.2848    0.0000 C   0  0  1  0  0  0
    7.7557    7.5695    0.0000 C   0  0
    8.4976    7.9979    0.0000 C   0  0
    9.2392    7.5695    0.0000 C   0  0  1  0  0  0
    9.2392    6.7131    0.0000 C   0  0  1  0  0  0
   10.7228    6.7131    0.0000 C   0  0
   10.7228    7.5695    0.0000 C   0  0  2  0  0  0
    9.9811    7.9979    0.0000 C   0  0  2  0  0  0
    9.2392    8.2334    0.0000 C   0  0
    7.0140    6.8845    0.0000 C   0  0
    5.0000    5.1220    0.0000 O   0  0
    9.9811    8.8544    0.0000 C   0  0  1  0  0  0
   10.6745    9.1973    0.0000 C   0  0
   11.2600    8.6118    0.0000 N   0  0
   12.0599    8.8261    0.0000 C   0  0
   12.2742    9.6260    0.0000 C   0  0  1  0  0  0
   11.6886   10.2115    0.0000 C   0  0
   10.8888    9.9972    0.0000 C   0  0
   12.9359    9.8033    0.0000 C   0  0
   11.3008    7.9365    0.0000 O   0  0
    9.3952    9.4138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 17 21  1  1
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  1
 16 29  1  6
 21 30  1  6
 21 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150011

> <Synonyms>
LMST01150011

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150011

> <Canonical_Smiles>
C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C5=NC[C@H](C)CC5

> <MMDid>
27569

> <Molecular_Formula>
C27H43NO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.329379

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    6.2236    6.6476    0.0000 C   0  0
    5.5103    6.2356    0.0000 C   0  0
    5.5103    5.4120    0.0000 C   0  0  1  0  0  0
    6.2236    5.0000    0.0000 C   0  0
    6.9369    5.4120    0.0000 C   0  0
    7.6503    5.0000    0.0000 C   0  0
    8.3638    5.4120    0.0000 C   0  0
    8.3638    6.2356    0.0000 C   0  0  2  0  0  0
    7.6503    6.6476    0.0000 C   0  0  1  0  0  0
    6.9369    6.2356    0.0000 C   0  0  1  0  0  0
    7.6503    7.4713    0.0000 C   0  0
    8.3638    7.8832    0.0000 C   0  0
    9.0771    7.4713    0.0000 C   0  0  1  0  0  0
    9.0771    6.6476    0.0000 C   0  0  1  0  0  0
   10.5039    6.6476    0.0000 C   0  0
   10.5039    7.4713    0.0000 C   0  0  2  0  0  0
    9.7905    7.8832    0.0000 C   0  0  2  0  0  0
    9.0771    8.1097    0.0000 C   0  0
    6.9369    6.8124    0.0000 C   0  0
    5.0000    5.1174    0.0000 O   0  0
   11.2173    8.7070    0.0000 C   0  0  2  0  0  0
    9.7905    8.7070    0.0000 C   0  0  1  0  0  0
    9.3143    9.1832    0.0000 C   0  0
   11.0803    7.9157    0.0000 O   0  0
   12.0276    8.9453    0.0000 N   0  0
   12.7277    8.6570    0.0000 C   0  0
   12.7071    9.0482    0.0000 C   0  0
   13.3455    9.3983    0.0000 C   0  0
   13.9014    9.1105    0.0000 C   0  0
   11.8051    9.5328    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 17 22  1  1
 22 21  1  0
 22 23  1  6
 16 24  1  6
 21 25  1  1
 25 26  1  0
 27 28  1  0
 28 26  1  0
 28 29  1  0
 21 30  1  6
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150012

> <Synonyms>
LMST01150012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150012

> <Canonical_Smiles>
C[C@H]([C@H]1CCC(C)CN1)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C

> <MMDid>
27570

> <Molecular_Formula>
C27H45NO2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.345029

$$$$

  SciTegic01210910592D

 29 34  0  0  0  0            999 V2000
    5.6829    6.5772    0.0000 C   0  0
    5.0000    6.1829    0.0000 C   0  0
    5.0000    5.3944    0.0000 C   0  0
    5.6829    5.0000    0.0000 C   0  0
    6.3657    5.3944    0.0000 C   0  0
    7.0486    5.0000    0.0000 C   0  0
    7.7316    5.3944    0.0000 C   0  0
    7.7316    6.1829    0.0000 C   0  0  2  0  0  0
    7.0486    6.5772    0.0000 C   0  0  1  0  0  0
    6.3657    6.1829    0.0000 C   0  0  1  0  0  0
    7.0486    7.3658    0.0000 C   0  0
    7.7316    7.7601    0.0000 C   0  0
    8.4145    7.3658    0.0000 C   0  0  1  0  0  0
    8.4145    6.5772    0.0000 C   0  0  1  0  0  0
    9.7804    6.5772    0.0000 C   0  0
    9.7804    7.3658    0.0000 C   0  0  1  0  0  0
    9.0974    7.7601    0.0000 C   0  0  2  0  0  0
    8.4145    7.9769    0.0000 C   0  0
    6.3657    6.7350    0.0000 C   0  0
   10.4634    7.7601    0.0000 O   0  0
    9.0974    8.5487    0.0000 C   0  0  2  0  0  0
    8.6416    9.0045    0.0000 C   0  0
   10.4560    8.5406    0.0000 C   0  0  2  0  0  0
   10.8873    9.3826    0.0000 C   0  0
   11.3626    8.7738    0.0000 N   0  0
   12.3587    8.5127    0.0000 C   0  0
   12.8736    9.4044    0.0000 C   0  0
   11.8835    9.1215    0.0000 C   0  0
   13.5546    9.2220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 16 20  1  1
 17 21  1  1
 21 22  1  6
 21 23  1  0
 23 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 23 25  1  1
 23 24  1  6
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST01150013

> <Synonyms>
LMST01150013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST01150013

> <Canonical_Smiles>
CC1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CCC6CCCC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C

> <MMDid>
27571

> <Molecular_Formula>
C27H45NO

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.350114

$$$$

  SciTegic01210910592D

 18 21  0  0  0  0            999 V2000
    7.8639    6.2432    0.0000 C   0  0  2  0  0  0
    7.8593    7.9116    0.0000 C   0  0
    7.1370    7.4905    0.0000 C   0  0
    7.1443    6.6567    0.0000 C   0  0  2  0  0  0
    8.5892    7.4987    0.0000 C   0  0  1  0  0  0
    8.5863    6.6642    0.0000 C   0  0  1  0  0  0
   10.0308    6.6591    0.0000 C   0  0
   10.0337    7.4937    0.0000 C   0  0
    9.3129    7.9160    0.0000 C   0  0
    8.5892    8.1930    0.0000 C   0  0
    6.4265    6.2432    0.0000 C   0  0  2  0  0  0
    6.4265    5.4134    0.0000 C   0  0
    7.1443    5.0000    0.0000 C   0  0
    7.8639    5.4134    0.0000 C   0  0
    5.7132    6.6550    0.0000 C   0  0
    5.0000    6.2432    0.0000 C   0  0
    5.0000    5.4196    0.0000 C   0  0
    5.7132    5.0079    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  1
  5 10  1  1
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 14  1  6
 11 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010000

> <Synonyms>
LMST02010000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010000

> <Canonical_Smiles>
C[C@@]12CCC[C@H]1[C@@H]3CCC4CCCC[C@@H]4[C@H]3CC2

> <MMDid>
27572

> <Molecular_Formula>
C18H30

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.23475

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2392    6.6686    0.0000 C   0  0
    5.5168    6.2514    0.0000 C   0  0
    5.5168    5.4172    0.0000 C   0  0  1  0  0  0
    6.2392    5.0000    0.0000 C   0  0
    6.9617    5.4172    0.0000 C   0  0
    7.6841    5.0000    0.0000 C   0  0
    8.4067    5.4172    0.0000 C   0  0
    8.4067    6.2514    0.0000 C   0  0
    7.6841    6.6686    0.0000 C   0  0
    6.9617    6.2514    0.0000 C   0  0
    7.6841    7.5027    0.0000 C   0  0
    8.4067    7.9199    0.0000 C   0  0
    9.1290    7.5027    0.0000 C   0  0  1  0  0  0
    9.1290    6.6686    0.0000 C   0  0  1  0  0  0
   10.5740    6.6686    0.0000 C   0  0
   10.5740    7.5027    0.0000 C   0  0
    9.8516    7.9199    0.0000 C   0  0  2  0  0  0
    9.1290    8.1493    0.0000 C   0  0
    5.0000    5.1189    0.0000 O   0  0
    9.8516    8.5338    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  1
 17 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010012

> <Synonyms>
LMST02010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010012

> <Canonical_Smiles>
C[C@]12CC=C3C4CC[C@H](O)CC4=CC=C3[C@@H]1CC[C@@H]2O

> <MMDid>
27573

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2532    6.6874    0.0000 C   0  0
    5.5226    6.2655    0.0000 C   0  0
    5.5226    5.4219    0.0000 C   0  0
    6.2532    5.0000    0.0000 C   0  0
    6.9838    5.4219    0.0000 C   0  0
    7.7144    5.0000    0.0000 C   0  0
    8.4451    5.4219    0.0000 C   0  0
    8.4451    6.2655    0.0000 C   0  0  1  0  0  0
    7.7144    6.6874    0.0000 C   0  0  1  0  0  0
    6.9838    6.2655    0.0000 C   0  0
    7.7144    7.5309    0.0000 C   0  0
    8.4451    7.9528    0.0000 C   0  0
    9.1755    7.5309    0.0000 C   0  0  1  0  0  0
    9.1755    6.6874    0.0000 C   0  0  1  0  0  0
   10.6368    6.6874    0.0000 C   0  0
   10.6368    7.5309    0.0000 C   0  0
    9.9062    7.9528    0.0000 C   0  0  2  0  0  0
    9.1755    8.1848    0.0000 C   0  0
    5.0000    5.1202    0.0000 O   0  0
    9.9062    8.5736    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  2  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  0
 17 20  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010013

> <Synonyms>
LMST02010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010013

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
27574

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2392    6.6686    0.0000 C   0  0
    5.5168    6.2514    0.0000 C   0  0
    5.5168    5.4172    0.0000 C   0  0  2  0  0  0
    6.2392    5.0000    0.0000 C   0  0
    6.9617    5.4172    0.0000 C   0  0
    7.6841    5.0000    0.0000 C   0  0
    8.4067    5.4172    0.0000 C   0  0
    8.4067    6.2514    0.0000 C   0  0
    7.6841    6.6686    0.0000 C   0  0
    6.9617    6.2514    0.0000 C   0  0
    7.6841    7.5027    0.0000 C   0  0
    8.4067    7.9199    0.0000 C   0  0
    9.1290    7.5027    0.0000 C   0  0  1  0  0  0
    9.1290    6.6686    0.0000 C   0  0  1  0  0  0
   10.5740    6.6686    0.0000 C   0  0
   10.5740    7.5027    0.0000 C   0  0
    9.8516    7.9199    0.0000 C   0  0  1  0  0  0
    9.1290    8.1493    0.0000 C   0  0
    5.0000    5.1189    0.0000 O   0  0
    9.8516    8.5338    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010017

> <Synonyms>
LMST02010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010017

> <Canonical_Smiles>
C[C@]12CC=C3C4CC[C@@H](O)CC4=CC=C3[C@@H]1CC[C@H]2O

> <MMDid>
27575

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    6.2694    6.7091    0.0000 C   0  0
    5.5293    6.2818    0.0000 C   0  0
    5.5293    5.4273    0.0000 C   0  0
    6.2694    5.0000    0.0000 C   0  0
    7.0094    5.4273    0.0000 C   0  0
    7.7494    5.0000    0.0000 C   0  0
    8.4895    5.4273    0.0000 C   0  0
    8.4895    6.2818    0.0000 C   0  0
    7.7494    6.7091    0.0000 C   0  0  1  0  0  0
    7.0094    6.2818    0.0000 C   0  0
    7.7494    7.5636    0.0000 C   0  0
    8.4895    7.9909    0.0000 C   0  0
    9.2294    7.5636    0.0000 C   0  0  1  0  0  0
    9.2294    6.7091    0.0000 C   0  0  1  0  0  0
   10.7095    6.7091    0.0000 C   0  0
   10.7095    7.5636    0.0000 C   0  0
    9.9695    7.9909    0.0000 C   0  0
    9.2294    8.2259    0.0000 C   0  0
    5.0000    5.1218    0.0000 O   0  0
    9.0442    5.0263    0.0000 O   0  0
    9.9695    8.6197    0.0000 O   0  0
    8.4895    6.8722    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  2  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  0
  7 20  1  0
 17 21  2  0
  8 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010018

> <Synonyms>
LMST02010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010018

> <Canonical_Smiles>
C[C@]12CC[C@@H]3c4ccc(O)cc4CC(O)C3(C)[C@@H]1CCC2=O

> <MMDid>
27576

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2683    6.8479    0.0000 C   0  0
    5.5289    6.4209    0.0000 C   0  0
    5.5289    5.5672    0.0000 C   0  0  2  0  0  0
    6.2683    5.1402    0.0000 C   0  0
    7.0076    5.5672    0.0000 C   0  0  2  0  0  0
    7.7470    5.1402    0.0000 C   0  0
    8.4865    5.5672    0.0000 C   0  0
    8.4865    6.4209    0.0000 C   0  0  2  0  0  0
    7.7470    6.8479    0.0000 C   0  0  1  0  0  0
    7.0076    6.4209    0.0000 C   0  0
    7.7470    7.7016    0.0000 C   0  0
    8.4865    8.1285    0.0000 C   0  0
    9.2257    7.7016    0.0000 C   0  0  1  0  0  0
    9.2257    6.8479    0.0000 C   0  0  1  0  0  0
   10.7046    6.8479    0.0000 C   0  0
   10.7046    7.7016    0.0000 C   0  0
    9.9652    8.1285    0.0000 C   0  0  1  0  0  0
    9.2257    8.3633    0.0000 C   0  0
    5.0000    5.2619    0.0000 O   0  0
    9.9652    8.7568    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010019

> <Synonyms>
LMST02010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010019

> <Canonical_Smiles>
C[C@]12CC[C@@H]3C4CC[C@@H](O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@H]2O

> <MMDid>
27577

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2392    6.6686    0.0000 C   0  0
    5.5168    6.2514    0.0000 C   0  0
    5.5168    5.4172    0.0000 C   0  0  2  0  0  0
    6.2392    5.0000    0.0000 C   0  0
    6.9617    5.4172    0.0000 C   0  0
    7.6841    5.0000    0.0000 C   0  0
    8.4067    5.4172    0.0000 C   0  0
    8.4067    6.2514    0.0000 C   0  0
    7.6841    6.6686    0.0000 C   0  0
    6.9617    6.2514    0.0000 C   0  0
    7.6841    7.5027    0.0000 C   0  0
    8.4067    7.9199    0.0000 C   0  0
    9.1290    7.5027    0.0000 C   0  0  1  0  0  0
    9.1290    6.6686    0.0000 C   0  0  1  0  0  0
   10.5740    6.6686    0.0000 C   0  0
   10.5740    7.5027    0.0000 C   0  0
    9.8516    7.9199    0.0000 C   0  0
    9.1290    8.1493    0.0000 C   0  0
    5.0000    5.1189    0.0000 O   0  0
    9.8516    8.5338    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010020

> <Synonyms>
LMST02010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010020

> <Canonical_Smiles>
C[C@]12CC=C3C4CC[C@@H](O)CC4=CC=C3[C@@H]1CCC2=O

> <MMDid>
27578

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2532    6.6874    0.0000 C   0  0
    5.5226    6.2655    0.0000 C   0  0
    5.5226    5.4219    0.0000 C   0  0
    6.2532    5.0000    0.0000 C   0  0
    6.9838    5.4219    0.0000 C   0  0
    7.7144    5.0000    0.0000 C   0  0
    8.4451    5.4219    0.0000 C   0  0
    8.4451    6.2655    0.0000 C   0  0  1  0  0  0
    7.7144    6.6874    0.0000 C   0  0  1  0  0  0
    6.9838    6.2655    0.0000 C   0  0
    7.7144    7.5309    0.0000 C   0  0
    8.4451    7.9528    0.0000 C   0  0
    9.1755    7.5309    0.0000 C   0  0  1  0  0  0
    9.1755    6.6874    0.0000 C   0  0  1  0  0  0
   10.6368    6.6874    0.0000 C   0  0
   10.6368    7.5309    0.0000 C   0  0
    9.9062    7.9528    0.0000 C   0  0
    9.1755    8.1848    0.0000 C   0  0
    5.0000    5.1202    0.0000 O   0  0
    9.9062    8.5736    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  2  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  0
 17 20  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010021

> <Synonyms>
LMST02010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010021

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
27579

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    6.2467    6.6786    0.0000 C   0  0
    5.5199    6.2589    0.0000 C   0  0
    5.5199    5.4197    0.0000 C   0  0
    6.2467    5.0000    0.0000 C   0  0
    6.9735    5.4197    0.0000 C   0  0
    7.7003    5.0000    0.0000 C   0  0
    8.4271    5.4197    0.0000 C   0  0
    8.4271    6.2589    0.0000 C   0  0
    7.7003    6.6786    0.0000 C   0  0  1  0  0  0
    6.9735    6.2589    0.0000 C   0  0
    7.7003    7.5178    0.0000 C   0  0
    8.4271    7.9375    0.0000 C   0  0
    9.1538    7.5178    0.0000 C   0  0  1  0  0  0
    9.1538    6.6786    0.0000 C   0  0  1  0  0  0
   10.6075    6.6786    0.0000 C   0  0
   10.6075    7.5178    0.0000 C   0  0
    9.8807    7.9375    0.0000 C   0  0  1  0  0  0
    9.1538    8.1683    0.0000 C   0  0
    5.0000    5.1196    0.0000 O   0  0
    9.8807    8.5550    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  2  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  0
 17 20  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02010024

> <Synonyms>
LMST02010024

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02010024

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CC[C@H]2O

> <MMDid>
27580

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    7.8931    6.2559    0.0000 C   0  0  2  0  0  0
    7.8884    7.9413    0.0000 C   0  0
    7.1588    7.5159    0.0000 C   0  0
    7.1662    6.6736    0.0000 C   0  0  2  0  0  0
    8.6258    7.5241    0.0000 C   0  0  1  0  0  0
    8.6229    6.6812    0.0000 C   0  0  1  0  0  0
   10.0820    6.6760    0.0000 C   0  0
   10.0850    7.5191    0.0000 C   0  0
    9.3569    7.9458    0.0000 C   0  0
    8.6258    8.1566    0.0000 C   0  0
    6.4410    6.2559    0.0000 C   0  0  2  0  0  0
    6.4410    5.4176    0.0000 C   0  0
    7.1662    5.0000    0.0000 C   0  0
    7.8931    5.4176    0.0000 C   0  0
    5.7205    6.6719    0.0000 C   0  0
    5.0000    6.2559    0.0000 C   0  0
    5.0000    5.4239    0.0000 C   0  0
    5.7205    5.0080    0.0000 C   0  0
    6.4410    6.9256    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  1
  5 10  1  1
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 14  1  6
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 11 19  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020000

> <Synonyms>
LMST02020000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020000

> <Canonical_Smiles>
C[C@@]12CCC[C@H]1[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC2

> <MMDid>
27581

> <Molecular_Formula>
C19H32

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.2504

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    6.2800    6.8649    0.0000 C   0  0
    5.5338    6.4340    0.0000 C   0  0
    5.5338    5.5724    0.0000 C   0  0  1  0  0  0
    6.2800    5.1415    0.0000 C   0  0
    7.0262    5.5724    0.0000 C   0  0  2  0  0  0
    7.7724    5.1415    0.0000 C   0  0
    8.5187    5.5724    0.0000 C   0  0
    8.5187    6.4340    0.0000 C   0  0  2  0  0  0
    7.7724    6.8649    0.0000 C   0  0  1  0  0  0
    7.0262    6.4340    0.0000 C   0  0  1  0  0  0
    7.7724    7.7265    0.0000 C   0  0  2  0  0  0
    8.5187    8.1574    0.0000 C   0  0
    9.2648    7.7265    0.0000 C   0  0  1  0  0  0
    9.2648    6.8649    0.0000 C   0  0  1  0  0  0
   10.7573    6.8649    0.0000 C   0  0
   10.7573    7.7265    0.0000 C   0  0
   10.0111    8.1574    0.0000 C   0  0
    9.2648    8.3944    0.0000 C   0  0
    7.0262    7.0374    0.0000 C   0  0
    5.0000    5.2643    0.0000 O   0  0
    7.0441    8.1470    0.0000 O   0  0
   10.0111    8.7915    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  3 20  1  1
 11 21  1  1
 17 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020004

> <Synonyms>
LMST02020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020004

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
27582

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    6.2795    6.7229    0.0000 C   0  0
    5.5336    6.2921    0.0000 C   0  0
    5.5336    5.4307    0.0000 C   0  0
    6.2795    5.0000    0.0000 C   0  0
    7.0255    5.4307    0.0000 C   0  0
    7.7716    5.0000    0.0000 C   0  0
    8.5176    5.4307    0.0000 C   0  0
    8.5176    6.2921    0.0000 C   0  0  2  0  0  0
    7.7716    6.7229    0.0000 C   0  0  1  0  0  0
    7.0255    6.2921    0.0000 C   0  0  1  0  0  0
    7.7716    7.5842    0.0000 C   0  0
    8.5176    8.0150    0.0000 C   0  0
    9.2635    7.5842    0.0000 C   0  0  1  0  0  0
    9.2635    6.7229    0.0000 C   0  0  1  0  0  0
   10.7555    6.7229    0.0000 C   0  0
   10.7555    7.5842    0.0000 C   0  0
   10.0095    8.0150    0.0000 C   0  0
    9.2635    8.2519    0.0000 C   0  0
    7.0255    6.8953    0.0000 C   0  0
   10.0095    8.6488    0.0000 O   0  0
    9.0767    5.0264    0.0000 C   0  0
    5.0000    5.1227    0.0000 O   0  0
   10.6419    8.3800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 17 20  1  0
  7 21  1  0
  3 22  2  0
 17 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020010

> <Synonyms>
LMST02020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020010

> <Canonical_Smiles>
CC1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4(C)O)[C@H]13

> <MMDid>
27583

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    6.2715    6.7120    0.0000 C   0  0
    5.5302    6.2840    0.0000 C   0  0
    5.5302    5.4281    0.0000 C   0  0
    6.2715    5.0000    0.0000 C   0  0
    7.0128    5.4281    0.0000 C   0  0
    7.7540    5.0000    0.0000 C   0  0
    8.4954    5.4281    0.0000 C   0  0
    8.4954    6.2840    0.0000 C   0  0  2  0  0  0
    7.7540    6.7120    0.0000 C   0  0  1  0  0  0
    7.0128    6.2840    0.0000 C   0  0  1  0  0  0
    7.7540    7.5679    0.0000 C   0  0
    8.4954    7.9960    0.0000 C   0  0
    9.2365    7.5679    0.0000 C   0  0  1  0  0  0
    9.2365    6.7120    0.0000 C   0  0  1  0  0  0
   10.7192    6.7120    0.0000 C   0  0
   10.7192    7.5679    0.0000 C   0  0
    9.9779    7.9960    0.0000 C   0  0  2  0  0  0
    9.2365    8.2314    0.0000 C   0  0
    7.0128    6.8833    0.0000 C   0  0
    9.9779    8.6259    0.0000 O   0  0
    5.0000    5.1220    0.0000 O   0  0
   10.6899    8.1867    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 17 20  1  1
  3 21  2  0
 17 22  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020013

> <Synonyms>
LMST02020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020013

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27584

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    6.2830    7.2624    0.0000 C   0  0
    5.5350    6.8305    0.0000 C   0  0
    5.5350    5.9669    0.0000 C   0  0
    6.2830    5.5349    0.0000 C   0  0
    7.0310    5.9669    0.0000 C   0  0
    7.7789    5.5349    0.0000 C   0  0
    8.5270    5.9669    0.0000 C   0  0
    8.5270    6.8305    0.0000 C   0  0  2  0  0  0
    7.7789    7.2624    0.0000 C   0  0  1  0  0  0
    7.0310    6.8305    0.0000 C   0  0  1  0  0  0
    7.7789    8.1261    0.0000 C   0  0
    8.5270    8.5580    0.0000 C   0  0
    9.2749    8.1261    0.0000 C   0  0  1  0  0  0
    9.2749    7.2624    0.0000 C   0  0  1  0  0  0
   10.7709    7.2624    0.0000 C   0  0
   10.7709    8.1261    0.0000 C   0  0
   10.0230    8.5580    0.0000 C   0  0  2  0  0  0
    9.2749    8.7955    0.0000 C   0  0
    7.0310    7.4353    0.0000 C   0  0
    6.2830    5.0000    0.0000 Cl  0  0
   10.0230    9.1935    0.0000 O   0  0
    5.0000    5.6580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  4 20  1  0
 17 21  1  1
  3 22  2  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMST02020019
DB01521

> <Synonyms>
LMST02020019
Clostebol

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMST02020019

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
27585

> <Molecular_Formula>
C19H27ClO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.16995771

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    6.2691    6.7087    0.0000 C   0  0
    5.5292    6.2816    0.0000 C   0  0
    5.5292    5.4273    0.0000 C   0  0
    6.2691    5.0000    0.0000 C   0  0
    7.0089    5.4273    0.0000 C   0  0
    7.7489    5.0000    0.0000 C   0  0
    8.4888    5.4273    0.0000 C   0  0
    8.4888    6.2816    0.0000 C   0  0  2  0  0  0
    7.7489    6.7087    0.0000 C   0  0  1  0  0  0
    7.0089    6.2816    0.0000 C   0  0  1  0  0  0
    7.7489    7.5630    0.0000 C   0  0  2  0  0  0
    8.4888    7.9904    0.0000 C   0  0
    9.2285    7.5630    0.0000 C   0  0  1  0  0  0
    9.2285    6.7087    0.0000 C   0  0  1  0  0  0
   10.7084    6.7087    0.0000 C   0  0
   10.7084    7.5630    0.0000 C   0  0
    9.9685    7.9904    0.0000 C   0  0  2  0  0  0
    9.2285    8.2252    0.0000 C   0  0
    7.0089    6.8798    0.0000 C   0  0
    7.7326    5.9903    0.0000 F   0  0
    7.0268    7.9800    0.0000 O   0  0
    9.9685    8.6190    0.0000 O   0  0
    5.0000    5.1218    0.0000 O   0  0
   10.7131    8.1897    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
  9 20  1  6
 11 21  1  1
 17 22  1  1
  3 23  2  0
 17 24  1  6
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMST02020025
DB01185

> <Synonyms>
LMST02020025
Fluoxymesterone

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMST02020025

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

> <MMDid>
27586

> <Molecular_Formula>
C20H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.2100732

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    7.0865    6.7239    0.0000 C   0  0
    6.3401    6.2929    0.0000 C   0  0
    6.3401    5.4311    0.0000 C   0  0
    7.0865    5.0000    0.0000 C   0  0
    7.8330    5.4311    0.0000 C   0  0
    8.5794    5.0000    0.0000 C   0  0
    9.3258    5.4311    0.0000 C   0  0
    9.3258    6.2929    0.0000 C   0  0  2  0  0  0
    8.5794    6.7239    0.0000 C   0  0  1  0  0  0
    7.8330    6.2929    0.0000 C   0  0  1  0  0  0
    8.5794    7.5857    0.0000 C   0  0  1  0  0  0
    9.3258    8.0167    0.0000 C   0  0
   10.0721    7.5857    0.0000 C   0  0  1  0  0  0
   10.0721    6.7239    0.0000 C   0  0  1  0  0  0
   11.5650    6.7239    0.0000 C   0  0
   11.5650    7.5857    0.0000 C   0  0
   10.8187    8.0167    0.0000 C   0  0
   10.0721    8.2538    0.0000 C   0  0
    7.8330    6.8963    0.0000 C   0  0
    7.8509    8.0063    0.0000 O   0  0
   10.8187    8.6510    0.0000 O   0  0
    5.8062    5.1229    0.0000 O   0  0
    5.8020    6.7214    0.0000 C   0  0
    5.0000    6.4057    0.0000 O   0  0
   11.3960    8.3501    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 11 20  1  6
 17 21  1  0
  3 22  2  0
  2 23  1  0
 17 25  1  0
 23 24  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020026

> <Synonyms>
LMST02020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020026

> <Canonical_Smiles>
CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C=O

> <MMDid>
27587

> <Molecular_Formula>
C21H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.19876

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    6.2924    6.8829    0.0000 C   0  0
    5.5390    6.4479    0.0000 C   0  0
    5.5390    5.5780    0.0000 C   0  0
    6.2924    5.1430    0.0000 C   0  0
    7.0459    5.5780    0.0000 C   0  0  2  0  0  0
    7.7993    5.1430    0.0000 C   0  0
    8.5529    5.5780    0.0000 C   0  0
    8.5529    6.4479    0.0000 C   0  0  2  0  0  0
    7.7993    6.8829    0.0000 C   0  0  1  0  0  0
    7.0459    6.4479    0.0000 C   0  0  1  0  0  0
    7.7993    7.7529    0.0000 C   0  0
    8.5529    8.1881    0.0000 C   0  0
    9.3062    7.7529    0.0000 C   0  0  1  0  0  0
    9.3062    6.8829    0.0000 C   0  0  1  0  0  0
   10.8131    6.8829    0.0000 C   0  0
   10.8131    7.7529    0.0000 C   0  0
   10.0598    8.1881    0.0000 C   0  0  2  0  0  0
    9.3062    8.4273    0.0000 C   0  0
    7.0459    7.0570    0.0000 C   0  0
   10.0598    8.8283    0.0000 O   0  0
    5.0000    5.2669    0.0000 O   0  0
   10.6562    8.3478    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 17 20  1  1
  3 21  2  0
 17 22  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020027

> <Synonyms>
LMST02020027

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020027

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27588

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    6.2858    6.8735    0.0000 C   0  0
    5.5362    6.4406    0.0000 C   0  0
    5.5362    5.5750    0.0000 C   0  0
    6.2858    5.1421    0.0000 C   0  0
    7.0354    5.5750    0.0000 C   0  0  2  0  0  0
    7.7850    5.1421    0.0000 C   0  0
    8.5347    5.5750    0.0000 C   0  0
    8.5347    6.4406    0.0000 C   0  0  2  0  0  0
    7.7850    6.8735    0.0000 C   0  0  1  0  0  0
    7.0354    6.4406    0.0000 C   0  0  1  0  0  0
    7.7850    7.7390    0.0000 C   0  0
    8.5347    8.1718    0.0000 C   0  0
    9.2842    7.7390    0.0000 C   0  0  1  0  0  0
    9.2842    6.8735    0.0000 C   0  0  1  0  0  0
   10.7836    6.8735    0.0000 C   0  0
   10.7836    7.7390    0.0000 C   0  0
   10.0340    8.1718    0.0000 C   0  0  2  0  0  0
    9.2842    8.4099    0.0000 C   0  0
    7.0354    7.0466    0.0000 C   0  0
   10.0340    8.8088    0.0000 O   0  0
    6.2858    7.6090    0.0000 C   0  0
    5.0000    5.2655    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 17 20  1  1
  1 21  1  6
  3 22  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02020028

> <Synonyms>
LMST02020028

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02020028

> <Canonical_Smiles>
CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C

> <MMDid>
27589

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    7.9381    6.2755    0.0000 C   0  0  2  0  0  0
    7.9334    7.9871    0.0000 C   0  0
    7.1925    7.5551    0.0000 C   0  0
    7.1999    6.6997    0.0000 C   0  0  2  0  0  0
    8.6823    7.5636    0.0000 C   0  0  1  0  0  0
    8.6793    6.7074    0.0000 C   0  0  1  0  0  0
   10.1612    6.7021    0.0000 C   0  0
   10.1642    7.5584    0.0000 C   0  0
    9.4248    7.9917    0.0000 C   0  0  2  0  0  0
    8.6823    8.2059    0.0000 C   0  0
    6.4635    6.2755    0.0000 C   0  0  2  0  0  0
    6.4635    5.4242    0.0000 C   0  0
    7.1999    5.0000    0.0000 C   0  0
    7.9381    5.4242    0.0000 C   0  0
    5.7317    6.6980    0.0000 C   0  0
    5.0000    6.2755    0.0000 C   0  0
    5.0000    5.4306    0.0000 C   0  0
    5.7317    5.0082    0.0000 C   0  0
    6.4635    6.9556    0.0000 C   0  0
    9.4248    8.6116    0.0000 C   0  0
    9.9260    9.1129    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  1
  5 10  1  1
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 14  1  6
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 11 19  1  1
  9 20  1  1
 20 21  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030000

> <Synonyms>
LMST02030000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030000

> <Canonical_Smiles>
CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
27590

> <Molecular_Formula>
C21H36

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.2817

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    8.5490    6.2335    0.0000 C   0  0
    8.5444    7.8887    0.0000 C   0  0
    7.8280    7.4710    0.0000 C   0  0  1  0  0  0
    7.8352    6.6438    0.0000 C   0  0
    9.2687    7.4792    0.0000 C   0  0  1  0  0  0
    9.2658    6.6513    0.0000 C   0  0
   10.6989    6.6463    0.0000 C   0  0
   10.7019    7.4743    0.0000 C   0  0
    9.9867    7.8932    0.0000 C   0  0  2  0  0  0
    9.2426    8.3607    0.0000 C   0  0
    9.9778    8.6982    0.0000 C   0  0
    7.1230    6.2335    0.0000 C   0  0  2  0  0  0
    7.1230    5.4102    0.0000 C   0  0
    7.8352    5.0000    0.0000 C   0  0
    8.5490    5.4102    0.0000 C   0  0
    6.4153    6.6422    0.0000 C   0  0
    5.7076    6.2335    0.0000 C   0  0
    5.7076    5.4164    0.0000 C   0  0
    6.4153    5.0079    0.0000 C   0  0
    7.1230    7.0506    0.0000 C   0  0
    5.0000    5.0079    0.0000 O   0  0
    9.3471    9.0950    0.0000 C   0  0
   10.4922    8.9951    0.0000 O   0  0
    9.3471    9.7379    0.0000 O   0  0
    7.2112    7.8270    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 12 20  1  1
 18 21  2  0
 11 22  1  0
 11 23  2  0
 22 24  1  0
  3 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030092

> <Synonyms>
LMST02030092

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030092

> <Canonical_Smiles>
C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)CO

> <MMDid>
27591

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    8.5214    6.5164    0.0000 C   0  0
    8.5168    8.1587    0.0000 C   0  0
    7.8059    7.7442    0.0000 C   0  0
    7.8131    6.9235    0.0000 C   0  0
    9.2354    7.7524    0.0000 C   0  0  1  0  0  0
    9.2326    6.9309    0.0000 C   0  0
   10.6545    6.9259    0.0000 C   0  0
   10.6574    7.7475    0.0000 C   0  0
    9.9478    8.1631    0.0000 C   0  0  2  0  0  0
    9.2095    8.6271    0.0000 C   0  0
    9.9390    8.9619    0.0000 C   0  0
    7.1064    6.5164    0.0000 C   0  0  2  0  0  0
    7.1064    5.6996    0.0000 C   0  0  1  0  0  0
    7.8131    5.2926    0.0000 C   0  0
    8.5214    5.6996    0.0000 C   0  0
    6.4042    6.9219    0.0000 C   0  0
    5.7021    6.5164    0.0000 C   0  0
    5.7021    5.7057    0.0000 C   0  0  2  0  0  0
    6.4042    5.3004    0.0000 C   0  0
    7.1064    7.3272    0.0000 C   0  0
    5.0000    5.3004    0.0000 O   0  0
    9.3131    9.3556    0.0000 C   0  0
   10.4493    9.2564    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  1  6
 11 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030130

> <Synonyms>
LMST02030130

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030130

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27592

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    8.5214    6.5165    0.0000 C   0  0
    8.5168    8.1587    0.0000 C   0  0
    7.8059    7.7442    0.0000 C   0  0
    7.8131    6.9235    0.0000 C   0  0
    9.2354    7.7524    0.0000 C   0  0  1  0  0  0
    9.2326    6.9309    0.0000 C   0  0
   10.6545    6.9259    0.0000 C   0  0
   10.6574    7.7475    0.0000 C   0  0
    9.9478    8.1632    0.0000 C   0  0  2  0  0  0
    9.2094    8.6271    0.0000 C   0  0
    9.9390    8.9619    0.0000 C   0  0
    7.1064    6.5165    0.0000 C   0  0  2  0  0  0
    7.1064    5.6996    0.0000 C   0  0  1  0  0  0
    7.8131    5.2926    0.0000 C   0  0
    8.5214    5.6996    0.0000 C   0  0
    6.4042    6.9219    0.0000 C   0  0
    5.7021    6.5165    0.0000 C   0  0
    5.7021    5.7057    0.0000 C   0  0  1  0  0  0
    6.4042    5.3004    0.0000 C   0  0
    7.1064    7.3272    0.0000 C   0  0
    5.0000    5.3004    0.0000 O   0  0
    9.3131    9.3555    0.0000 C   0  0
   10.4493    9.2565    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  1  1
 11 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030131

> <Synonyms>
LMST02030131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030131

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27593

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    8.5501    6.5288    0.0000 C   0  0
    8.5455    8.1845    0.0000 C   0  0
    7.8288    7.7666    0.0000 C   0  0
    7.8361    6.9392    0.0000 C   0  0
    9.2700    7.7749    0.0000 C   0  0  1  0  0  0
    9.2671    6.9466    0.0000 C   0  0
   10.7007    6.9417    0.0000 C   0  0
   10.7036    7.7699    0.0000 C   0  0
    9.9882    8.1890    0.0000 C   0  0  2  0  0  0
    9.2438    8.6567    0.0000 C   0  0
    9.9793    8.9942    0.0000 C   0  0
    7.1236    6.5288    0.0000 C   0  0  2  0  0  0
    7.1236    5.7053    0.0000 C   0  0  1  0  0  0
    7.8361    5.2949    0.0000 C   0  0
    8.5501    5.7053    0.0000 C   0  0
    6.4157    6.9375    0.0000 C   0  0
    5.7078    6.5288    0.0000 C   0  0
    5.7078    5.7114    0.0000 C   0  0  2  0  0  0
    6.4157    5.3028    0.0000 C   0  0
    7.1236    7.3462    0.0000 C   0  0
    5.0000    5.3028    0.0000 O   0  0
    9.3483    9.3911    0.0000 C   0  0
   10.4938    9.2912    0.0000 O   0  0
    9.3483   10.0343    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  1  6
 11 22  1  0
 11 23  2  0
 22 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030132

> <Synonyms>
LMST02030132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030132

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CCC3C4CC[C@H](C(=O)CO)[C@@]4(C)CCC23

> <MMDid>
27594

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    8.5214    6.5164    0.0000 C   0  0
    8.5168    8.1587    0.0000 C   0  0
    7.8059    7.7442    0.0000 C   0  0
    7.8131    6.9235    0.0000 C   0  0
    9.2354    7.7524    0.0000 C   0  0  1  0  0  0
    9.2326    6.9309    0.0000 C   0  0
   10.6545    6.9259    0.0000 C   0  0
   10.6575    7.7475    0.0000 C   0  0
    9.9478    8.1632    0.0000 C   0  0  2  0  0  0
    9.2095    8.6271    0.0000 C   0  0
    9.9391    8.9619    0.0000 C   0  0
    7.1065    6.5164    0.0000 C   0  0  2  0  0  0
    7.1065    5.6996    0.0000 C   0  0  1  0  0  0
    7.8131    5.2926    0.0000 C   0  0
    8.5214    5.6996    0.0000 C   0  0
    6.4042    6.9219    0.0000 C   0  0
    5.7021    6.5164    0.0000 C   0  0
    5.7021    5.7057    0.0000 C   0  0
    6.4042    5.3004    0.0000 C   0  0
    7.1065    7.3272    0.0000 C   0  0
    5.0000    5.3004    0.0000 O   0  0
    9.3132    9.3556    0.0000 C   0  0
   10.4493    9.2565    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  2  0
 11 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030133

> <Synonyms>
LMST02030133

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030133

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27595

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    8.5501    6.5288    0.0000 C   0  0
    8.5455    8.1845    0.0000 C   0  0
    7.8288    7.7666    0.0000 C   0  0
    7.8361    6.9392    0.0000 C   0  0
    9.2700    7.7749    0.0000 C   0  0  1  0  0  0
    9.2671    6.9466    0.0000 C   0  0
   10.7007    6.9417    0.0000 C   0  0
   10.7037    7.7699    0.0000 C   0  0
    9.9882    8.1890    0.0000 C   0  0  2  0  0  0
    9.2438    8.6567    0.0000 C   0  0
    9.9794    8.9942    0.0000 C   0  0
    7.1237    6.5288    0.0000 C   0  0  2  0  0  0
    7.1237    5.7053    0.0000 C   0  0  1  0  0  0
    7.8361    5.2949    0.0000 C   0  0
    8.5501    5.7053    0.0000 C   0  0
    6.4157    6.9376    0.0000 C   0  0
    5.7078    6.5288    0.0000 C   0  0
    5.7078    5.7114    0.0000 C   0  0
    6.4157    5.3028    0.0000 C   0  0
    7.1237    7.3462    0.0000 C   0  0
    5.0000    5.3028    0.0000 O   0  0
    9.3484    9.3911    0.0000 C   0  0
   10.4938    9.2912    0.0000 O   0  0
    9.3484   10.0343    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  2  0
 11 22  1  0
 11 23  2  0
 22 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030134

> <Synonyms>
LMST02030134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030134

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CCC3C4CC[C@H](C(=O)CO)[C@@]4(C)CCC23

> <MMDid>
27596

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    8.5009    6.2168    0.0000 C   0  0
    8.4964    7.8495    0.0000 C   0  0
    7.7896    7.4374    0.0000 C   0  0
    7.7968    6.6214    0.0000 C   0  0
    9.2108    7.4455    0.0000 C   0  0  1  0  0  0
    9.2080    6.6288    0.0000 C   0  0
   10.6216    6.6239    0.0000 C   0  0
   10.6246    7.4406    0.0000 C   0  0
    9.9190    7.8539    0.0000 C   0  0  2  0  0  0
    9.1850    8.3151    0.0000 C   0  0
    9.9103    8.6480    0.0000 C   0  0
    7.0942    6.2168    0.0000 C   0  0  2  0  0  0
    7.0942    5.4046    0.0000 C   0  0
    7.7968    5.0000    0.0000 C   0  0
    8.5009    5.4046    0.0000 C   0  0
    6.3961    6.6199    0.0000 C   0  0
    5.6980    6.2168    0.0000 C   0  0
    5.6980    5.4108    0.0000 C   0  0
    6.3961    5.0077    0.0000 C   0  0
    7.0942    7.0228    0.0000 C   0  0
    5.0000    5.0077    0.0000 O   0  0
    9.2881    9.0394    0.0000 C   0  0
   10.4176    8.9409    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 12 20  1  1
 18 21  2  0
 11 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030135

> <Synonyms>
LMST02030135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030135

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27597

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    8.5265    6.2257    0.0000 C   0  0
    8.5219    7.8703    0.0000 C   0  0
    7.8100    7.4552    0.0000 C   0  0
    7.8172    6.6333    0.0000 C   0  0
    9.2416    7.4635    0.0000 C   0  0  1  0  0  0
    9.2387    6.6407    0.0000 C   0  0
   10.6627    6.6358    0.0000 C   0  0
   10.6657    7.4585    0.0000 C   0  0
    9.9550    7.8748    0.0000 C   0  0  2  0  0  0
    9.2156    8.3394    0.0000 C   0  0
    9.9462    8.6747    0.0000 C   0  0
    7.1095    6.2257    0.0000 C   0  0  2  0  0  0
    7.1095    5.4076    0.0000 C   0  0
    7.8172    5.0000    0.0000 C   0  0
    8.5265    5.4076    0.0000 C   0  0
    6.4063    6.6317    0.0000 C   0  0
    5.7031    6.2257    0.0000 C   0  0
    5.7031    5.4138    0.0000 C   0  0
    6.4063    5.0078    0.0000 C   0  0
    7.1095    7.0376    0.0000 C   0  0
    5.0000    5.0078    0.0000 O   0  0
    9.3194    9.0689    0.0000 C   0  0
   10.4572    8.9697    0.0000 O   0  0
   10.5337    8.2089    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  2  0
 12 20  1  1
 18 21  2  0
 11 22  1  0
 11 23  2  0
  9 24  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030136

> <Synonyms>
LMST02030136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030136

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27598

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    8.5214    6.5164    0.0000 C   0  0
    8.5168    8.1587    0.0000 C   0  0
    7.8059    7.7442    0.0000 C   0  0
    7.8131    6.9235    0.0000 C   0  0
    9.2354    7.7524    0.0000 C   0  0  1  0  0  0
    9.2326    6.9309    0.0000 C   0  0
   10.6545    6.9259    0.0000 C   0  0
   10.6575    7.7475    0.0000 C   0  0
    9.9478    8.1631    0.0000 C   0  0  2  0  0  0
    9.2095    8.6271    0.0000 C   0  0
    9.9391    8.9619    0.0000 C   0  0
    7.1065    6.5164    0.0000 C   0  0  2  0  0  0
    7.1065    5.6996    0.0000 C   0  0  2  0  0  0
    7.8131    5.2926    0.0000 C   0  0
    8.5214    5.6996    0.0000 C   0  0
    6.4042    6.9219    0.0000 C   0  0
    5.7021    6.5164    0.0000 C   0  0
    5.7021    5.7057    0.0000 C   0  0  1  0  0  0
    6.4042    5.3004    0.0000 C   0  0
    7.1065    7.3272    0.0000 C   0  0
    5.0000    5.3004    0.0000 O   0  0
    9.3131    9.3556    0.0000 C   0  0
   10.4493    9.2564    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  1  1
 11 22  1  0
 11 23  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST02030137

> <Synonyms>
LMST02030137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST02030137

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
27599

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2432    5.4550    0.0000 C   0  0
    6.4550    5.0000    0.0000 C   0  0
    5.6669    5.4550    0.0000 C   0  0  1  0  0  0
    5.6669    6.3651    0.0000 C   0  0
    6.4550    6.8201    0.0000 C   0  0
    6.4550    7.7695    0.0000 C   0  0
    7.2156    8.2086    0.0000 C   0  0
    7.2156    9.0868    0.0000 C   0  0
    6.4550    9.5259    0.0000 C   0  0
    7.2432    6.3651    0.0000 C   0  0
    6.4550   10.4040    0.0000 C   0  0
    7.2156   10.8432    0.0000 C   0  0
    7.9760   10.4040    0.0000 C   0  0  1  0  0  0
    7.9760    9.5259    0.0000 C   0  0  1  0  0  0
    9.4971    9.5259    0.0000 C   0  0
    9.4971   10.4040    0.0000 C   0  0
    8.7366   10.8432    0.0000 C   0  0  2  0  0  0
    7.9760   11.0847    0.0000 C   0  0
    7.9101    6.7501    0.0000 C   0  0
    8.7366   11.5457    0.0000 C   0  0  2  0  0  0
    8.0214   11.7372    0.0000 C   0  0
    9.3450   11.8969    0.0000 C   0  0
    9.9534   11.5457    0.0000 C   0  0
   10.5618   11.8969    0.0000 C   0  0  1  0  0  0
   11.1700   11.5457    0.0000 C   0  0
   11.7785   11.8969    0.0000 C   0  0
   11.1700   10.9526    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5618   12.4829    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010000

> <Synonyms>
LMST03010000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010000

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27600

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4252    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9985    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4605    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4605    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7195    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2811    0.0000 C   0  0  1  0  0  0
    9.2026   11.6914    0.0000 C   0  0
    9.9132   11.2811    0.0000 N   0  0
   10.6239   11.6914    0.0000 C   0  0  1  0  0  0
   11.3345   11.2811    0.0000 C   0  0
   12.0452   11.6914    0.0000 C   0  0
   11.3345   10.4605    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
   10.6239   12.5121    0.0000 C   0  0
   12.0452   10.8708    0.0000 O   0  0
    7.8069    5.0149    0.0000 O   0  0
    9.2026   12.5121    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
 25 30  1  0
  1 31  1  1
 22 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010007

> <Synonyms>
LMST03010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010007

> <Canonical_Smiles>
C[C@@H]([C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)C(=O)N[C@H](C)C(C)(C)O

> <MMDid>
27601

> <Molecular_Formula>
C27H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.319209

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0673    5.4194    0.0000 C   0  0
    6.3409    5.0000    0.0000 C   0  0
    5.6146    5.4194    0.0000 C   0  0  1  0  0  0
    5.6146    6.2580    0.0000 C   0  0
    6.3409    6.6773    0.0000 C   0  0
    6.3409    7.5523    0.0000 C   0  0
    7.0418    7.9570    0.0000 C   0  0
    7.0418    8.7663    0.0000 C   0  0
    6.3409    9.1710    0.0000 C   0  0
    7.0673    6.2580    0.0000 C   0  0
    6.3409    9.9803    0.0000 C   0  0
    7.0418   10.3850    0.0000 C   0  0
    7.7426    9.9803    0.0000 C   0  0  1  0  0  0
    7.7426    9.1710    0.0000 C   0  0  1  0  0  0
    9.1444    9.1710    0.0000 C   0  0
    9.1444    9.9803    0.0000 C   0  0
    8.4436   10.3850    0.0000 C   0  0  2  0  0  0
    7.7426   10.6075    0.0000 C   0  0
    7.6819    6.6129    0.0000 C   0  0
    5.0000    5.0645    0.0000 O   0  0
    8.4436   11.1942    0.0000 C   0  0  1  0  0  0
    9.1444   11.5988    0.0000 C   0  0
    9.8452   11.1942    0.0000 C   0  0
   10.5461   11.5988    0.0000 C   0  0  1  0  0  0
   11.2469   11.1942    0.0000 C   0  0
   12.1580   11.7202    0.0000 C   0  0
   12.5626   11.0194    0.0000 F   0  0
   11.7533   12.4211    0.0000 F   0  0
   12.8588   12.1248    0.0000 F   0  0
   11.2469   10.1422    0.0000 C   0  0
   12.0561   10.1422    0.0000 F   0  0
   11.2469    9.3329    0.0000 F   0  0
   10.4376   10.1422    0.0000 F   0  0
    7.6619   11.4037    0.0000 C   0  0
   10.5461   12.4081    0.0000 C   0  0
   11.9477   10.7896    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 30  1  0
 21 34  1  6
 24 35  1  6
 25 36  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010008

> <Synonyms>
LMST03010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010008

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27602

> <Molecular_Formula>
C28H38F6O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.2775992

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0673    5.4194    0.0000 C   0  0
    6.3409    5.0000    0.0000 C   0  0
    5.6146    5.4194    0.0000 C   0  0  1  0  0  0
    5.6146    6.2580    0.0000 C   0  0
    6.3409    6.6773    0.0000 C   0  0
    6.3409    7.5523    0.0000 C   0  0
    7.0418    7.9570    0.0000 C   0  0
    7.0418    8.7663    0.0000 C   0  0
    6.3409    9.1710    0.0000 C   0  0
    7.0673    6.2580    0.0000 C   0  0
    6.3409    9.9803    0.0000 C   0  0
    7.0418   10.3850    0.0000 C   0  0
    7.7426    9.9803    0.0000 C   0  0  1  0  0  0
    7.7426    9.1710    0.0000 C   0  0  1  0  0  0
    9.1444    9.1710    0.0000 C   0  0
    9.1444    9.9803    0.0000 C   0  0
    8.4436   10.3850    0.0000 C   0  0  2  0  0  0
    7.7426   10.6075    0.0000 C   0  0
    7.6819    6.6129    0.0000 C   0  0
    5.0000    5.0645    0.0000 O   0  0
    8.4436   11.1942    0.0000 C   0  0  1  0  0  0
    9.1444   11.5988    0.0000 C   0  0
    9.8452   11.1942    0.0000 C   0  0
   10.5461   11.5988    0.0000 C   0  0
   11.2469   11.1942    0.0000 C   0  0
   12.1580   11.7202    0.0000 C   0  0
   12.5626   11.0194    0.0000 F   0  0
   11.7533   12.4211    0.0000 F   0  0
   12.8588   12.1248    0.0000 F   0  0
   11.2469   10.1422    0.0000 C   0  0
   12.0561   10.1422    0.0000 F   0  0
   11.2469    9.3329    0.0000 F   0  0
   10.4376   10.1422    0.0000 F   0  0
    7.6619   11.4037    0.0000 C   0  0
   10.5461   12.4081    0.0000 C   0  0
   11.9477   10.7896    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 30  1  0
 21 34  1  6
 24 35  1  0
 25 36  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010009

> <Synonyms>
LMST03010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010009

> <Canonical_Smiles>
C[C@H](\C=C\C(C)C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27603

> <Molecular_Formula>
C28H38F6O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.2775992

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4613    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4613    0.0000 C   0  0  2  0  0  0
    7.7815   10.6870    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2820    0.0000 C   0  0  1  0  0  0
    9.2031   11.6924    0.0000 C   0  0
    9.9139   11.2820    0.0000 C   0  0
   10.6247   11.6924    0.0000 C   0  0
   11.3354   11.2820    0.0000 C   0  0
   12.0462   11.6924    0.0000 C   0  0
   11.3354   10.4613    0.0000 C   0  0
    7.6996   11.4945    0.0000 C   0  0
   10.6247   12.5131    0.0000 C   0  0
    9.8040   12.5131    0.0000 F   0  0
   10.6247   13.3338    0.0000 F   0  0
   11.4454   12.5131    0.0000 F   0  0
   12.0462   10.8717    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  0
 25 33  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010010

> <Synonyms>
LMST03010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010010

> <Canonical_Smiles>
C[C@H](\C=C\C(C(C)(C)O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27604

> <Molecular_Formula>
C28H41F3O2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.3058646

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4252    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9985    0.0000 C   0  0
    7.0705    8.8191    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4605    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4605    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7195    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2811    0.0000 C   0  0  1  0  0  0
    9.2025   11.6914    0.0000 C   0  0
    9.9132   11.2811    0.0000 C   0  0
   10.6239   11.6914    0.0000 C   0  0  2  0  0  0
   11.3345   11.2811    0.0000 C   0  0
   12.0452   11.6914    0.0000 C   0  0
   11.3345   10.4605    0.0000 C   0  0
    7.6993   11.4935    0.0000 C   0  0
   12.0452   10.8708    0.0000 O   0  0
    7.8069    5.0149    0.0000 O   0  0
   10.2136   12.4021    0.0000 F   0  0
   11.0342   12.4021    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 25 29  1  0
  1 30  1  1
 24 31  1  1
 24 32  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010011

> <Synonyms>
LMST03010011

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010011

> <Canonical_Smiles>
C[C@H](\C=C\[C@@](C)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27605

> <Molecular_Formula>
C28H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.3196232

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4252    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9985    0.0000 C   0  0
    7.0705    8.8191    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4605    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4605    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7195    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2811    0.0000 C   0  0  1  0  0  0
    9.2025   11.6914    0.0000 C   0  0
    9.9132   11.2811    0.0000 C   0  0
   10.6239   11.6914    0.0000 C   0  0  2  0  0  0
   11.3345   11.2811    0.0000 C   0  0
   12.0452   11.6914    0.0000 C   0  0
   11.3345   10.4605    0.0000 C   0  0
    7.6993   11.4935    0.0000 C   0  0
   12.0452   10.8708    0.0000 O   0  0
    7.8069    5.0149    0.0000 O   0  0
   10.2136   12.4021    0.0000 C   0  0
   11.0342   12.4021    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 25 29  1  0
  1 30  1  1
 24 31  1  1
 24 32  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010012

> <Synonyms>
LMST03010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010012

> <Canonical_Smiles>
C[C@H](\C=C\[C@](C)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27606

> <Molecular_Formula>
C28H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.3196232

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1343    5.8215    0.0000 C   0  0
    7.8459    6.2324    0.0000 C   0  0
    7.8459    7.0539    0.0000 C   0  0
    7.1343    7.4647    0.0000 C   0  0
    7.1343    8.2862    0.0000 C   0  0
    7.8459    8.6971    0.0000 C   0  0
    8.5573    8.2862    0.0000 C   0  0  1  0  0  0
    8.5573    7.4647    0.0000 C   0  0  1  0  0  0
    9.9803    7.4647    0.0000 C   0  0
    9.9803    8.2862    0.0000 C   0  0
    9.2688    8.6971    0.0000 C   0  0  2  0  0  0
    8.5573    8.9230    0.0000 C   0  0
    9.2688    9.5186    0.0000 C   0  0  1  0  0  0
    9.9802    9.9293    0.0000 C   0  0
   10.6917    9.5186    0.0000 C   0  0
   11.4031    9.9293    0.0000 C   0  0  1  0  0  0
   12.1146    9.5186    0.0000 C   0  0
   12.8260    9.9293    0.0000 C   0  0
   12.1146    8.6971    0.0000 C   0  0
    8.4753    9.7312    0.0000 C   0  0
   11.4031   10.7508    0.0000 C   0  0
    6.4229    6.2323    0.0000 C   0  0
    6.4229    7.0538    0.0000 C   0  0
    5.7114    7.4645    0.0000 C   0  0  2  0  0  0
    5.0000    7.0538    0.0000 C   0  0
    5.0000    6.2323    0.0000 C   0  0
    5.7114    5.8215    0.0000 C   0  0
    5.7114    5.0000    0.0000 C   0  0
    5.7114    8.2860    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
  3  8  1  0
  7 11  1  0
  7 12  1  1
 11 13  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 17 19  1  0
 13 20  1  6
 16 21  1  6
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  2  0
 27 28  1  0
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010015

> <Synonyms>
LMST03010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010015

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)CC[C@H](O)C3

> <MMDid>
27607

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0  1  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0  1  0  0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
   10.6678   12.4550    0.0000 C   0  0
    5.0000    6.6731    0.0000 C   0  0
    7.8722    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  4 28  1  0
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010016

> <Synonyms>
LMST03010016

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010016

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C\C3=C(C)CC[C@H](O)C3

> <MMDid>
27608

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1507    5.4188    0.0000 C   0  0  1  0  0  0
    6.4253    5.0000    0.0000 C   0  0
    5.6999    5.4188    0.0000 C   0  0
    5.6999    6.2565    0.0000 C   0  0
    6.4253    6.6752    0.0000 C   0  0
    6.4253    7.5491    0.0000 C   0  0
    7.1253    7.9534    0.0000 C   0  0
    7.1253    8.7616    0.0000 C   0  0
    6.4253    9.1658    0.0000 C   0  0
    7.1507    6.2565    0.0000 C   0  0
    6.4253    9.9741    0.0000 C   0  0
    7.1253   10.3783    0.0000 C   0  0
    7.8253    9.9741    0.0000 C   0  0  1  0  0  0
    7.8253    9.1658    0.0000 C   0  0
    9.2253    9.1658    0.0000 C   0  0
    9.2253    9.9741    0.0000 C   0  0
    8.5253   10.3783    0.0000 C   0  0  2  0  0  0
    7.8253   10.6005    0.0000 C   0  0
    8.5253   11.1865    0.0000 C   0  0  1  0  0  0
    9.2252   11.5906    0.0000 C   0  0
    9.9252   11.1865    0.0000 C   0  0
   10.6252   11.5906    0.0000 C   0  0  1  0  0  0
   11.3251   11.1865    0.0000 C   0  0
   12.0251   11.5906    0.0000 C   0  0
   11.3251   10.3783    0.0000 C   0  0
    7.7446   11.3957    0.0000 C   0  0
   10.6252   12.3988    0.0000 C   0  0
    5.0000    6.6605    0.0000 C   0  0
    7.8506    5.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  4 28  1  0
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010017

> <Synonyms>
LMST03010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010017

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C(CCC[C@]12C)\C=C\C3=C(C)CC[C@H](O)C3

> <MMDid>
27609

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4250    0.0000 C   0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4250    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9971    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2006    9.2276    0.0000 C   0  0
    9.2006   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6835    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 C   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6883    0.0000 C   0  0  1  0  0  0
   11.3316   11.2782    0.0000 C   0  0
   12.0419   11.6883    0.0000 C   0  0
   11.3316   10.4580    0.0000 C   0  0
    7.6980   11.4905    0.0000 C   0  0
   10.6213   12.5085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  2  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010018

> <Synonyms>
LMST03010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010018

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CC=C3C)\CCC[C@]12C

> <MMDid>
27610

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1671    5.4220    0.0000 C   0  0  1  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6879    0.0000 C   0  0
    6.4361    7.5684    0.0000 C   0  0
    7.1415    7.9757    0.0000 C   0  0
    7.1415    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1671    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1415   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2574    9.1974    0.0000 C   0  0
    9.2574   10.0118    0.0000 C   0  0
    8.5521   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5521   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6405    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6405    0.0000 C   0  0  1  0  0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6405    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7655   11.4442    0.0000 C   0  0
   10.6678   12.4549    0.0000 C   0  0
    5.0000    6.6732    0.0000 C   0  0
    7.8723    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  4 28  1  0
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010019

> <Synonyms>
LMST03010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010019

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CC=C3C)\CCC[C@]12C

> <MMDid>
27611

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0486    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7802   10.0486    0.0000 C   0  0  1  0  0  0
    7.7802    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0486    0.0000 C   0  0
    8.4908   10.4589    0.0000 C   0  0  2  0  0  0
    7.7802   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4908   11.2792    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    9.9117   11.2792    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2792    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4589    0.0000 C   0  0
    7.6984   11.4916    0.0000 C   0  0
   10.2120   12.3999    0.0000 C   0  0
   11.0324   12.3999    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010029

> <Synonyms>
LMST03010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010029

> <Canonical_Smiles>
CC(C)C(C)(O)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27612

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0486    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7802   10.0486    0.0000 C   0  0  1  0  0  0
    7.7802    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0486    0.0000 C   0  0
    8.4908   10.4589    0.0000 C   0  0  2  0  0  0
    7.7802   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4908   11.2792    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    9.9117   11.2792    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0  1  0  0  0
   11.3326   11.2792    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4589    0.0000 C   0  0
    7.6984   11.4916    0.0000 C   0  0
   10.6222   12.5098    0.0000 C   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010030

> <Synonyms>
LMST03010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010030

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27613

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0486    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7802   10.0486    0.0000 C   0  0  1  0  0  0
    7.7802    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0486    0.0000 C   0  0
    8.4908   10.4589    0.0000 C   0  0  2  0  0  0
    7.7802   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4908   11.2792    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    9.9117   11.2792    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0  2  0  0  0
   11.3326   11.2792    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4589    0.0000 C   0  0
    7.6984   11.4916    0.0000 C   0  0
   10.6222   12.5098    0.0000 C   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010031

> <Synonyms>
LMST03010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010031

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27614

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  2  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0  1  0  0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4589    0.0000 C   0  0
    7.6984   11.4916    0.0000 C   0  0
   10.6222   12.5098    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  1
 24 29  1  6
  1 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010032

> <Synonyms>
LMST03010032

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010032

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27615

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  2  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.0224   11.6905    0.0000 C   0  0
   10.7330   11.2802    0.0000 C   0  0  2  0  0  0
   11.4436   11.6905    0.0000 C   0  0
   12.1541   11.2802    0.0000 C   0  0
   11.4436   12.5110    0.0000 C   0  0
   10.7330   10.4597    0.0000 C   0  0
   12.1541   12.1007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
  1 24  1  1
 22 25  2  0
 26 25  1  0
 27 26  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  6
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010033

> <Synonyms>
LMST03010033

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010033

> <Canonical_Smiles>
C[C@@H](\C=C/[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27616

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.4639    5.4218    0.0000 C   0  0  1  0  0  0
    6.7333    5.0000    0.0000 C   0  0
    6.0029    5.4218    0.0000 C   0  0
    6.0029    6.2654    0.0000 C   0  0
    6.7333    6.6871    0.0000 C   0  0
    6.7333    7.5672    0.0000 C   0  0  1  0  0  0
    7.4384    7.9743    0.0000 C   0  0
    7.4384    8.7883    0.0000 C   0  0
    6.7333    9.1954    0.0000 C   0  0
    7.4639    6.2654    0.0000 C   0  0
    6.7333   10.0093    0.0000 C   0  0
    7.4384   10.4164    0.0000 C   0  0
    8.1432   10.0093    0.0000 C   0  0  1  0  0  0
    8.1432    9.1954    0.0000 C   0  0  1  0  0  0
    9.5532    9.1954    0.0000 C   0  0
    9.5532   10.0093    0.0000 C   0  0
    8.8483   10.4164    0.0000 C   0  0  2  0  0  0
    8.1432   10.6402    0.0000 C   0  0
    8.8483   11.2303    0.0000 C   0  0  1  0  0  0
    9.5532   11.6373    0.0000 C   0  0
   10.2581   11.2303    0.0000 C   0  0
   10.9630   11.6373    0.0000 C   0  0  1  0  0  0
   11.6679   11.2303    0.0000 C   0  0
   12.3728   11.6373    0.0000 C   0  0
   11.6679   10.4164    0.0000 C   0  0
    8.0620   11.4410    0.0000 C   0  0
   10.9630   12.4513    0.0000 C   0  0
    8.1688    5.0148    0.0000 O   0  0
    5.2979    6.6723    0.0000 C   0  0
    5.7049    7.3772    0.0000 S   0  0
    5.9156    8.1635    0.0000 O   0  0
    5.0000    7.7842    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  1 28  1  1
  4 29  1  0
 29 30  1  0
 30  6  1  0
 30 31  2  0
 30 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010034

> <Synonyms>
LMST03010034

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010034

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27617

> <Molecular_Formula>
C28H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.301116

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.4639    5.4218    0.0000 C   0  0  1  0  0  0
    6.7333    5.0000    0.0000 C   0  0
    6.0029    5.4218    0.0000 C   0  0
    6.0029    6.2654    0.0000 C   0  0
    6.7333    6.6871    0.0000 C   0  0
    6.7333    7.5672    0.0000 C   0  0  2  0  0  0
    7.4384    7.9743    0.0000 C   0  0
    7.4384    8.7883    0.0000 C   0  0
    6.7333    9.1954    0.0000 C   0  0
    7.4639    6.2654    0.0000 C   0  0
    6.7333   10.0093    0.0000 C   0  0
    7.4384   10.4164    0.0000 C   0  0
    8.1432   10.0093    0.0000 C   0  0  1  0  0  0
    8.1432    9.1954    0.0000 C   0  0  1  0  0  0
    9.5532    9.1954    0.0000 C   0  0
    9.5532   10.0093    0.0000 C   0  0
    8.8483   10.4164    0.0000 C   0  0  2  0  0  0
    8.1432   10.6402    0.0000 C   0  0
    8.8483   11.2303    0.0000 C   0  0  1  0  0  0
    9.5532   11.6373    0.0000 C   0  0
   10.2581   11.2303    0.0000 C   0  0
   10.9630   11.6373    0.0000 C   0  0  1  0  0  0
   11.6679   11.2303    0.0000 C   0  0
   12.3728   11.6373    0.0000 C   0  0
   11.6679   10.4164    0.0000 C   0  0
    8.0620   11.4410    0.0000 C   0  0
   10.9630   12.4513    0.0000 C   0  0
    8.1688    5.0148    0.0000 O   0  0
    5.2979    6.6723    0.0000 C   0  0
    5.7049    7.3772    0.0000 S   0  0
    5.9156    8.1635    0.0000 O   0  0
    5.0000    7.7842    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  1 28  1  1
  4 29  1  0
 29 30  1  0
 30  6  1  0
 30 31  2  0
 30 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010035

> <Synonyms>
LMST03010035

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010035

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27618

> <Molecular_Formula>
C28H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.301116

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1429    5.4223    0.0000 C   0  0  1  0  0  0
    6.4114    5.0000    0.0000 C   0  0
    5.6801    5.4223    0.0000 C   0  0
    5.6801    6.2668    0.0000 C   0  0
    6.4114    6.6890    0.0000 C   0  0
    6.4114    7.5701    0.0000 C   0  0  1  0  0  0
    7.1172    7.9777    0.0000 C   0  0
    7.1172    8.7925    0.0000 C   0  0
    6.4114    9.2001    0.0000 C   0  0
    7.1429    6.2668    0.0000 C   0  0
    6.4114   10.0150    0.0000 C   0  0
    7.1172   10.4225    0.0000 C   0  0
    7.8229   10.0150    0.0000 C   0  0  1  0  0  0
    7.8229    9.2001    0.0000 C   0  0  1  0  0  0
    9.2345    9.2001    0.0000 C   0  0
    9.2345   10.0150    0.0000 C   0  0
    8.5287   10.4225    0.0000 C   0  0  2  0  0  0
    7.8229   10.6466    0.0000 C   0  0
    8.5287   11.2374    0.0000 C   0  0  1  0  0  0
    9.2344   11.6448    0.0000 C   0  0
    9.9401   11.2374    0.0000 C   0  0
   10.6459   11.6448    0.0000 C   0  0  1  0  0  0
   11.3516   11.2374    0.0000 C   0  0
   12.0573   11.6448    0.0000 C   0  0
   11.3516   10.4225    0.0000 C   0  0
    7.7416   11.4483    0.0000 C   0  0
   10.6459   12.4597    0.0000 C   0  0
    7.8486    5.0148    0.0000 O   0  0
    5.7057    7.9775    0.0000 O   0  0
    5.0000    7.5701    0.0000 O   0  0
    5.0000    6.7552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  1 28  1  1
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010036

> <Synonyms>
LMST03010036

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010036

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H]3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27619

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1429    5.4223    0.0000 C   0  0  1  0  0  0
    6.4114    5.0000    0.0000 C   0  0
    5.6801    5.4223    0.0000 C   0  0
    5.6801    6.2668    0.0000 C   0  0
    6.4114    6.6890    0.0000 C   0  0
    6.4114    7.5701    0.0000 C   0  0  2  0  0  0
    7.1172    7.9777    0.0000 C   0  0
    7.1172    8.7925    0.0000 C   0  0
    6.4114    9.2001    0.0000 C   0  0
    7.1429    6.2668    0.0000 C   0  0
    6.4114   10.0150    0.0000 C   0  0
    7.1172   10.4225    0.0000 C   0  0
    7.8229   10.0150    0.0000 C   0  0  1  0  0  0
    7.8229    9.2001    0.0000 C   0  0  1  0  0  0
    9.2345    9.2001    0.0000 C   0  0
    9.2345   10.0150    0.0000 C   0  0
    8.5287   10.4225    0.0000 C   0  0  2  0  0  0
    7.8229   10.6466    0.0000 C   0  0
    8.5287   11.2374    0.0000 C   0  0  1  0  0  0
    9.2344   11.6448    0.0000 C   0  0
    9.9401   11.2374    0.0000 C   0  0
   10.6459   11.6448    0.0000 C   0  0  1  0  0  0
   11.3516   11.2374    0.0000 C   0  0
   12.0573   11.6448    0.0000 C   0  0
   11.3516   10.4225    0.0000 C   0  0
    7.7416   11.4483    0.0000 C   0  0
   10.6459   12.4597    0.0000 C   0  0
    7.8486    5.0148    0.0000 O   0  0
    5.7057    7.9775    0.0000 O   0  0
    5.0000    7.5701    0.0000 O   0  0
    5.0000    6.7552    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  1 28  1  1
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31  4  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010037

> <Synonyms>
LMST03010037

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010037

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27620

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1576    5.4252    0.0000 C   0  0
    6.4211    5.0000    0.0000 C   0  0
    5.6848    5.4252    0.0000 C   0  0  1  0  0  0
    5.6848    6.2755    0.0000 C   0  0
    6.4211    6.7006    0.0000 C   0  0
    6.4211    7.5877    0.0000 C   0  0  1  0  0  0
    7.1318    7.9981    0.0000 C   0  0
    7.1318    8.8186    0.0000 C   0  0
    6.4211    9.2289    0.0000 C   0  0
    7.1576    6.2755    0.0000 C   0  0
    6.4211   10.0494    0.0000 C   0  0
    7.1318   10.4597    0.0000 C   0  0
    7.8423   10.0494    0.0000 C   0  0  1  0  0  0
    7.8423    9.2289    0.0000 C   0  0  1  0  0  0
    9.2636    9.2289    0.0000 C   0  0
    9.2636   10.0494    0.0000 C   0  0
    8.5530   10.4597    0.0000 C   0  0  2  0  0  0
    7.8423   10.6854    0.0000 C   0  0
    7.7807    6.6353    0.0000 C   0  0
    5.0616    5.0653    0.0000 O   0  0
    8.5530   11.2802    0.0000 C   0  0  1  0  0  0
    9.2635   11.6905    0.0000 C   0  0
    9.9741   11.2802    0.0000 C   0  0
   10.6847   11.6905    0.0000 C   0  0  1  0  0  0
   11.3952   11.2802    0.0000 C   0  0
   12.1058   11.6905    0.0000 C   0  0
   11.3952   10.4597    0.0000 C   0  0
    7.7605   11.4926    0.0000 C   0  0
   10.6847   12.5109    0.0000 C   0  0
    5.7105    7.9980    0.0000 O   0  0
    5.0000    7.5877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
  6 30  1  6
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010038

> <Synonyms>
LMST03010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010038

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H](OO)C3=C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27621

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1576    5.4252    0.0000 C   0  0
    6.4211    5.0000    0.0000 C   0  0
    5.6848    5.4252    0.0000 C   0  0  1  0  0  0
    5.6848    6.2755    0.0000 C   0  0
    6.4211    6.7006    0.0000 C   0  0
    6.4211    7.5877    0.0000 C   0  0  2  0  0  0
    7.1318    7.9981    0.0000 C   0  0
    7.1318    8.8186    0.0000 C   0  0
    6.4211    9.2289    0.0000 C   0  0
    7.1576    6.2755    0.0000 C   0  0
    6.4211   10.0494    0.0000 C   0  0
    7.1318   10.4597    0.0000 C   0  0
    7.8423   10.0494    0.0000 C   0  0  1  0  0  0
    7.8423    9.2289    0.0000 C   0  0  1  0  0  0
    9.2636    9.2289    0.0000 C   0  0
    9.2636   10.0494    0.0000 C   0  0
    8.5530   10.4597    0.0000 C   0  0  2  0  0  0
    7.8423   10.6854    0.0000 C   0  0
    7.7807    6.6353    0.0000 C   0  0
    5.0616    5.0653    0.0000 O   0  0
    8.5530   11.2802    0.0000 C   0  0  1  0  0  0
    9.2635   11.6905    0.0000 C   0  0
    9.9741   11.2802    0.0000 C   0  0
   10.6847   11.6905    0.0000 C   0  0  1  0  0  0
   11.3952   11.2802    0.0000 C   0  0
   12.1058   11.6905    0.0000 C   0  0
   11.3952   10.4597    0.0000 C   0  0
    7.7605   11.4926    0.0000 C   0  0
   10.6847   12.5109    0.0000 C   0  0
    5.7105    7.9980    0.0000 O   0  0
    5.0000    7.5877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
  6 30  1  1
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010039

> <Synonyms>
LMST03010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010039

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H](OO)C3=C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27622

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.6231   12.5109    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
  1 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010040

> <Synonyms>
LMST03010040

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010040

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27623

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.6231   12.5109    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
  1 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010041

> <Synonyms>
LMST03010041

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010041

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27624

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1760    5.4237    0.0000 C   0  0  1  0  0  0
    6.4420    5.0000    0.0000 C   0  0
    5.7081    5.4237    0.0000 C   0  0  1  0  0  0
    5.7081    6.2712    0.0000 C   0  0
    6.4420    6.6949    0.0000 C   0  0
    6.4420    7.5790    0.0000 C   0  0
    7.1503    7.9880    0.0000 C   0  0
    7.1503    8.8057    0.0000 C   0  0
    6.4420    9.2146    0.0000 C   0  0
    7.1760    6.2712    0.0000 C   0  0
    6.4420   10.0323    0.0000 C   0  0
    7.1503   10.4412    0.0000 C   0  0
    7.8583   10.0323    0.0000 C   0  0  1  0  0  0
    7.8583    9.2146    0.0000 C   0  0  1  0  0  0
    9.2748    9.2146    0.0000 C   0  0
    9.2748   10.0323    0.0000 C   0  0
    8.5667   10.4412    0.0000 C   0  0  2  0  0  0
    7.8583   10.6661    0.0000 C   0  0
    5.0871    5.0651    0.0000 O   0  0
    8.5667   11.2589    0.0000 C   0  0  1  0  0  0
    9.2748   11.6678    0.0000 C   0  0
    9.9830   11.2589    0.0000 C   0  0
   10.6911   11.6678    0.0000 C   0  0  2  0  0  0
   11.3992   11.2589    0.0000 C   0  0
   12.1074   11.6678    0.0000 C   0  0
   11.3992   10.4412    0.0000 C   0  0
    7.7768   11.4706    0.0000 C   0  0
   10.6911   12.4855    0.0000 C   0  0
    7.8841    5.0148    0.0000 O   0  0
   12.1074   10.8501    0.0000 O   0  0
    5.0000    6.6800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 20 27  1  6
 23 28  1  1
  1 29  1  1
 24 30  1  0
  4 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010043

> <Synonyms>
LMST03010043

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010043

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27625

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  2  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.6231   12.5109    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
  1 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010044

> <Synonyms>
LMST03010044

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010044

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27626

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  2  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.6231   12.5109    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
  1 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010045

> <Synonyms>
LMST03010045

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010045

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27627

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1759    5.4237    0.0000 C   0  0  1  0  0  0
    6.4420    5.0000    0.0000 C   0  0
    5.7081    5.4237    0.0000 C   0  0  2  0  0  0
    5.7081    6.2712    0.0000 C   0  0
    6.4420    6.6949    0.0000 C   0  0
    6.4420    7.5790    0.0000 C   0  0
    7.1502    7.9880    0.0000 C   0  0
    7.1502    8.8057    0.0000 C   0  0
    6.4420    9.2146    0.0000 C   0  0
    7.1759    6.2712    0.0000 C   0  0
    6.4420   10.0323    0.0000 C   0  0
    7.1502   10.4413    0.0000 C   0  0
    7.8584   10.0323    0.0000 C   0  0  1  0  0  0
    7.8584    9.2146    0.0000 C   0  0  1  0  0  0
    9.2748    9.2146    0.0000 C   0  0
    9.2748   10.0323    0.0000 C   0  0
    8.5666   10.4413    0.0000 C   0  0  2  0  0  0
    7.8584   10.6661    0.0000 C   0  0
    5.0870    5.0651    0.0000 O   0  0
    8.5666   11.2590    0.0000 C   0  0  1  0  0  0
    9.2747   11.6678    0.0000 C   0  0
    9.9829   11.2590    0.0000 C   0  0
   10.6911   11.6678    0.0000 C   0  0  1  0  0  0
   11.3992   11.2590    0.0000 C   0  0
   12.1074   11.6678    0.0000 C   0  0
   11.3992   10.4413    0.0000 C   0  0
    7.7768   11.4706    0.0000 C   0  0
   10.6911   12.4855    0.0000 C   0  0
    7.8841    5.0148    0.0000 O   0  0
   12.1074   10.8501    0.0000 O   0  0
    5.0000    6.6800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  1
 17 20  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 20 27  1  6
 23 28  1  6
  1 29  1  1
 24 30  1  0
  4 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010046

> <Synonyms>
LMST03010046

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010046

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27628

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1759    5.4237    0.0000 C   0  0  1  0  0  0
    6.4420    5.0000    0.0000 C   0  0
    5.7081    5.4237    0.0000 C   0  0  2  0  0  0
    5.7081    6.2712    0.0000 C   0  0
    6.4420    6.6949    0.0000 C   0  0
    6.4420    7.5790    0.0000 C   0  0
    7.1502    7.9880    0.0000 C   0  0
    7.1502    8.8057    0.0000 C   0  0
    6.4420    9.2146    0.0000 C   0  0
    7.1759    6.2712    0.0000 C   0  0
    6.4420   10.0323    0.0000 C   0  0
    7.1502   10.4413    0.0000 C   0  0
    7.8584   10.0323    0.0000 C   0  0  1  0  0  0
    7.8584    9.2146    0.0000 C   0  0  1  0  0  0
    9.2748    9.2146    0.0000 C   0  0
    9.2748   10.0323    0.0000 C   0  0
    8.5666   10.4413    0.0000 C   0  0  2  0  0  0
    7.8584   10.6661    0.0000 C   0  0
    5.0870    5.0651    0.0000 O   0  0
    8.5666   11.2590    0.0000 C   0  0  1  0  0  0
    9.2747   11.6678    0.0000 C   0  0
    9.9829   11.2590    0.0000 C   0  0
   10.6911   11.6678    0.0000 C   0  0  2  0  0  0
   11.3992   11.2590    0.0000 C   0  0
   12.1074   11.6678    0.0000 C   0  0
   11.3992   10.4413    0.0000 C   0  0
    7.7768   11.4706    0.0000 C   0  0
   10.6911   12.4855    0.0000 C   0  0
    7.8841    5.0148    0.0000 O   0  0
   12.1074   10.8501    0.0000 O   0  0
    5.0000    6.6800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  1
 17 20  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 20 27  1  6
 23 28  1  1
  1 29  1  1
 24 30  1  0
  4 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010047

> <Synonyms>
LMST03010047

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010047

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27629

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6853    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6230   11.6904    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   12.0442   10.8700    0.0000 O   0  0
   11.0333   12.4010    0.0000 O   0  0
   10.2128   12.4010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 25 29  1  0
 24 30  1  1
 24 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010048

> <Synonyms>
LMST03010048

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010048

> <Canonical_Smiles>
C[C@H](\C=C\[C@@](C)(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27630

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2776    5.4619    0.0000 C   0  0
    6.4774    5.0000    0.0000 C   0  0
    5.6772    5.4619    0.0000 C   0  0  1  0  0  0
    5.6772    6.3859    0.0000 C   0  0
    6.4774    6.8479    0.0000 C   0  0
    6.4774    7.8120    0.0000 C   0  0
    7.2497    8.2579    0.0000 C   0  0
    7.2497    9.1495    0.0000 C   0  0
    6.4774    9.5954    0.0000 C   0  0
    7.2776    6.3859    0.0000 C   0  0
    6.4774   10.4870    0.0000 C   0  0
    7.2497   10.9329    0.0000 C   0  0
    8.0217   10.4870    0.0000 C   0  0  1  0  0  0
    8.0217    9.5954    0.0000 C   0  0  1  0  0  0
    9.5661    9.5954    0.0000 C   0  0
    9.5661   10.4870    0.0000 C   0  0
    8.7939   10.9329    0.0000 C   0  0  2  0  0  0
    8.0217   11.1780    0.0000 C   0  0
    7.9548    6.7769    0.0000 C   0  0
    8.7939   11.6461    0.0000 C   0  0  2  0  0  0
    8.0679   11.8407    0.0000 C   0  0
    9.4118   12.0028    0.0000 C   0  0
   10.0294   11.6461    0.0000 C   0  0
   10.6471   12.0028    0.0000 C   0  0  1  0  0  0
   11.2649   11.6461    0.0000 C   0  0
   11.8826   12.0028    0.0000 C   0  0
   11.2649   11.0440    0.0000 C   0  0
    5.0000    5.0710    0.0000 O   0  0
   11.9420   11.2551    0.0000 O   0  0
   10.2812   12.3686    0.0000 O   0  0
   10.9048   12.4488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
 24 30  1  6
 24 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010049

> <Synonyms>
LMST03010049

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010049

> <Canonical_Smiles>
C[C@H](\C=C\[C@](C)(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27631

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6904    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   11.0333   12.4010    0.0000 O   0  0
   10.2128   12.4010    0.0000 C   0  0
   12.7547   11.2802    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
 24 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010050

> <Synonyms>
LMST03010050

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010050

> <Canonical_Smiles>
CC(CO)[C@](C)(O)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27632

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4252    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9985    0.0000 C   0  0
    7.0705    8.8191    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4605    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4605    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7195    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2811    0.0000 C   0  0  1  0  0  0
    9.2025   11.6914    0.0000 C   0  0
    9.9132   11.2811    0.0000 C   0  0
   10.6239   11.6914    0.0000 C   0  0  2  0  0  0
   11.3345   11.2811    0.0000 C   0  0
   12.0452   11.6914    0.0000 C   0  0
   11.3345   10.4605    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
   11.0342   12.4021    0.0000 O   0  0
   10.2136   12.4021    0.0000 C   0  0
   12.0452   10.8708    0.0000 O   0  0
    7.8069    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
 24 30  1  6
 25 31  1  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010051

> <Synonyms>
LMST03010051

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010051

> <Canonical_Smiles>
C[C@H](\C=C\[C@@](C)(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27633

> <Molecular_Formula>
C28H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.32396

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7196    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  1  0  0  0
    9.2026   11.6915    0.0000 C   0  0
    9.9132   11.2812    0.0000 C   0  0
   10.6239   11.6915    0.0000 C   0  0  1  0  0  0
   11.3346   11.2812    0.0000 C   0  0  2  0  0  0
   12.0453   11.6915    0.0000 C   0  0
   11.3346   10.4606    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
   12.7559   11.2812    0.0000 O   0  0
   10.6239   12.5121    0.0000 C   0  0
   12.0453   10.8709    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
  1 29  1  1
 26 30  1  0
 24 31  1  6
 25 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010052

> <Synonyms>
LMST03010052

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010052

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)[C@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27634

> <Molecular_Formula>
C28H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.32396

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7195    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  1  0  0  0
    9.2026   11.6915    0.0000 C   0  0
    9.9132   11.2812    0.0000 C   0  0
   10.6239   11.6915    0.0000 C   0  0  1  0  0  0
   11.3346   11.2812    0.0000 C   0  0
   12.0453   11.6915    0.0000 C   0  0
   11.3346   10.4606    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
   10.6239   12.5121    0.0000 C   0  0
   12.0453   10.8709    0.0000 O   0  0
   11.3345   12.9224    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
  1 29  1  1
 24 30  1  6
 25 31  1  0
 30 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010053

> <Synonyms>
LMST03010053

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010053

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](CO)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27635

> <Molecular_Formula>
C28H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.32396

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4613    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4613    0.0000 C   0  0  2  0  0  0
    7.7815   10.6870    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2820    0.0000 C   0  0  1  0  0  0
    9.2031   11.6924    0.0000 C   0  0
    9.9139   11.2820    0.0000 C   0  0
   10.6247   11.6924    0.0000 C   0  0  2  0  0  0
   11.3354   11.2820    0.0000 C   0  0
   12.0462   11.6924    0.0000 C   0  0
   11.3354   10.4613    0.0000 C   0  0
    7.6996   11.4945    0.0000 C   0  0
   11.0351   12.4032    0.0000 O   0  0
   10.2143   12.4032    0.0000 C   0  0
   12.0462   10.8717    0.0000 O   0  0
    7.8073    5.0149    0.0000 O   0  0
   12.7569   11.2821    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
 24 30  1  6
 25 31  1  0
  1 32  1  1
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010054

> <Synonyms>
LMST03010054

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010054

> <Canonical_Smiles>
C[C@H](\C=C\[C@@](C)(O)C(C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27636

> <Molecular_Formula>
C28H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.318875

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4613    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4613    0.0000 C   0  0  2  0  0  0
    7.7815   10.6870    0.0000 C   0  0
    7.7199    6.6357    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2820    0.0000 C   0  0  1  0  0  0
    9.2031   11.6924    0.0000 C   0  0
    9.9139   11.2820    0.0000 C   0  0
   10.6247   11.6924    0.0000 C   0  0  2  0  0  0
   11.3354   11.2820    0.0000 C   0  0
   12.0462   11.6924    0.0000 C   0  0
   11.3354   10.4613    0.0000 C   0  0
    7.6996   11.4945    0.0000 C   0  0
   11.0350   12.4032    0.0000 O   0  0
   10.2143   12.4032    0.0000 C   0  0
   12.0462   10.8716    0.0000 O   0  0
    7.8073    5.0149    0.0000 O   0  0
    9.5035   12.8135    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  1
 24 30  1  6
 25 31  1  0
  1 32  1  1
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010055

> <Synonyms>
LMST03010055

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010055

> <Canonical_Smiles>
C[C@H](\C=C\[C@](O)(CO)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27637

> <Molecular_Formula>
C28H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.318875

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0  1  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0
    5.7052    6.2660    0.0000 C   0  0  1  0  0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0  1  0  0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
   10.6678   12.4550    0.0000 C   0  0
    5.0000    6.6731    0.0000 C   0  0
    7.8722    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  4 28  1  6
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010056

> <Synonyms>
LMST03010056

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010056

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CC[C@@H]3C)\CCC[C@]12C

> <MMDid>
27638

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0  2  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0
    5.7052    6.2660    0.0000 C   0  0  1  0  0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0  1  0  0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
   10.6678   12.4550    0.0000 C   0  0
    5.0000    6.6731    0.0000 C   0  0
    7.8722    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 22 27  1  6
  4 28  1  6
  1 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010057

> <Synonyms>
LMST03010057

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010057

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)CC[C@@H]3C)\CCC[C@]12C

> <MMDid>
27639

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   11.0333   12.4011    0.0000 C   0  0
   10.2128   12.4011    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
  1 29  1  1
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010058

> <Synonyms>
LMST03010058

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010058

> <Canonical_Smiles>
CC(C)C(C)(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27640

> <Molecular_Formula>
C29H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.34978

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4252    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9985    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4605    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4605    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7195    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2811    0.0000 C   0  0  1  0  0  0
    9.2025   11.6914    0.0000 C   0  0
    9.9132   11.2811    0.0000 C   0  0
   10.6239   11.6914    0.0000 C   0  0
   11.3345   11.2811    0.0000 C   0  0
   12.0452   11.6914    0.0000 C   0  0
   11.3345   10.4605    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
   11.0342   12.4021    0.0000 C   0  0
   10.2136   12.4021    0.0000 C   0  0
   12.0452   10.8708    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
  1 29  1  1
 24 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010059

> <Synonyms>
LMST03010059

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010059

> <Canonical_Smiles>
C[C@H](\C=C\C(C)(C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27641

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6904    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
   11.3336   10.4597    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   11.0333   12.4010    0.0000 O   0  0
   10.2128   12.4010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
  1 29  1  1
 24 30  1  1
 24 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010062

> <Synonyms>
LMST03010062

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010062

> <Canonical_Smiles>
CC(C)[C@](C)(O)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27642

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    5.7122    6.2386    0.0000 C   0  0
    5.7122    5.4129    0.0000 C   0  0  2  0  0  0
    6.4273    5.0000    0.0000 C   0  0
    7.1424    5.4129    0.0000 C   0  0  1  0  0  0
    7.1424    6.2386    0.0000 C   0  0
    6.4273    6.6514    0.0000 C   0  0
    6.4273    7.4738    0.0000 C   0  0
    7.1424    7.8867    0.0000 C   0  0
    7.1424    8.7091    0.0000 C   0  0
    7.8575    9.1219    0.0000 C   0  0  1  0  0  0
    7.8575    9.9477    0.0000 C   0  0  2  0  0  0
    7.1424   10.3605    0.0000 C   0  0
    6.4273    9.9477    0.0000 C   0  0
    6.4273    9.1219    0.0000 C   0  0
    8.6428    8.8668    0.0000 C   0  0
    9.1281    9.5348    0.0000 C   0  0
    8.6428   10.2028    0.0000 C   0  0  2  0  0  0
    8.6428   11.0285    0.0000 C   0  0  1  0  0  0
    9.3579   11.4414    0.0000 C   0  0
   10.0730   11.0285    0.0000 C   0  0
   10.7881   11.4414    0.0000 C   0  0  1  0  0  0
   11.5032   11.0285    0.0000 C   0  0
   12.2183   11.4414    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8546    5.0017    0.0000 O   0  0
    7.8575   10.7734    0.0000 C   0  0
   11.5032   10.2062    0.0000 C   0  0
    7.9306   11.4397    0.0000 C   0  0
   12.9334   11.0285    0.0000 C   0  0
   12.2183    9.7933    0.0000 C   0  0
   10.7881   12.2638    0.0000 C   0  0
    7.8546    6.6498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  6
  4 25  1  1
 17 18  1  0
 11 26  1  1
 22 27  1  0
 18 28  1  6
 23 29  1  0
 27 30  1  0
 21 31  1  6
  5 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010065

> <Synonyms>
LMST03010065

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010065

> <Canonical_Smiles>
CCC(CC)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27643

> <Molecular_Formula>
C30H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.36543

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    5.7122    6.2386    0.0000 C   0  0
    5.7122    5.4129    0.0000 C   0  0  2  0  0  0
    6.4273    5.0000    0.0000 C   0  0
    7.1424    5.4129    0.0000 C   0  0  1  0  0  0
    7.1424    6.2386    0.0000 C   0  0
    6.4273    6.6514    0.0000 C   0  0
    6.4273    7.4738    0.0000 C   0  0
    7.1424    7.8867    0.0000 C   0  0
    7.1424    8.7091    0.0000 C   0  0
    7.8575    9.1219    0.0000 C   0  0  1  0  0  0
    7.8575    9.9477    0.0000 C   0  0  2  0  0  0
    7.1424   10.3605    0.0000 C   0  0
    6.4273    9.9477    0.0000 C   0  0
    6.4273    9.1219    0.0000 C   0  0
    8.6428    8.8668    0.0000 C   0  0
    9.1281    9.5348    0.0000 C   0  0
    8.6428   10.2028    0.0000 C   0  0  2  0  0  0
    8.6428   11.0285    0.0000 C   0  0  1  0  0  0
    9.3579   11.4414    0.0000 C   0  0
   10.0730   11.0285    0.0000 C   0  0
   10.7881   11.4414    0.0000 C   0  0  2  0  0  0
   11.5032   11.0285    0.0000 C   0  0
   12.2183   11.4414    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8546    5.0017    0.0000 O   0  0
    7.8575   10.7734    0.0000 C   0  0
   11.5032   10.2062    0.0000 C   0  0
    7.9306   11.4397    0.0000 C   0  0
   12.9334   11.0285    0.0000 C   0  0
   12.2183    9.7933    0.0000 C   0  0
   10.7881   12.2638    0.0000 C   0  0
    7.8546    6.6498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  6
  4 25  1  1
 17 18  1  0
 11 26  1  1
 22 27  1  0
 18 28  1  6
 23 29  1  0
 27 30  1  0
 21 31  1  1
  5 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010066

> <Synonyms>
LMST03010066

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010066

> <Canonical_Smiles>
CCC(CC)[C@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27644

> <Molecular_Formula>
C30H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.36543

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    9.9992    6.6495    0.0000 C   0  0
   10.7141    7.0623    0.0000 C   0  0  1  0  0  0
   10.7141    7.8879    0.0000 C   0  0  2  0  0  0
    9.9992    8.3007    0.0000 C   0  0
    9.2842    7.8879    0.0000 C   0  0
    9.2842    7.0623    0.0000 C   0  0  2  0  0  0
   11.4993    6.8072    0.0000 C   0  0
   11.9846    7.4751    0.0000 C   0  0
   11.4993    8.1431    0.0000 C   0  0  2  0  0  0
   11.4993    8.9686    0.0000 C   0  0  1  0  0  0
   12.2114    9.3798    0.0000 C   0  0
   12.9264    8.9670    0.0000 C   0  0
   13.6414    9.3798    0.0000 C   0  0
   10.7141    8.7135    0.0000 C   0  0
   14.3564    8.9670    0.0000 C   0  0
   15.0714    9.3798    0.0000 C   0  0
    8.5692    6.6495    0.0000 C   0  0  2  0  0  0
    8.5692    5.8239    0.0000 C   0  0
    9.2842    5.4111    0.0000 C   0  0
    9.9992    5.8239    0.0000 C   0  0
    7.8542    7.0623    0.0000 C   0  0
    7.1392    6.6495    0.0000 C   0  0
    7.1392    5.8239    0.0000 C   0  0  1  0  0  0
    7.8542    5.4111    0.0000 C   0  0
    8.5692    7.4718    0.0000 C   0  0
   14.3564    8.1447    0.0000 C   0  0
    6.4271    5.4128    0.0000 O   0  0
    5.7121    5.8256    0.0000 S   0  0
   10.7872    9.3798    0.0000 C   0  0
    5.0000    5.4145    0.0000 O   0  0
    5.7121    6.6479    0.0000 O   0  0
    5.7121    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
 10 11  1  0
 11 12  1  0
  9 10  1  0
 12 13  1  0
  3 14  1  1
 13 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  1  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 17 25  1  1
 15 26  1  0
 23 27  1  1
 27 28  1  0
 10 29  1  6
 28 30  2  0
 28 31  2  0
 28 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010067

> <Synonyms>
LMST03010067

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010067

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
27645

> <Molecular_Formula>
C27H44O4S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.296031

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    6.3405    9.6529    0.0000 C   0  0
    6.3405    8.8774    0.0000 C   0  0
    7.0121    8.4897    0.0000 C   0  0
    7.6837    8.8774    0.0000 C   0  0  2  0  0  0
    7.6837    9.6529    0.0000 C   0  0  1  0  0  0
    7.0121   10.0407    0.0000 C   0  0
    7.0121    7.7142    0.0000 C   0  0  2  0  0  0
    6.3405    7.3265    0.0000 C   0  0
    6.3405    6.5510    0.0000 C   0  0
    5.6689    6.1632    0.0000 C   0  0
    5.6689    5.3877    0.0000 C   0  0  2  0  0  0
    6.3405    5.0000    0.0000 C   0  0
    7.0121    5.3877    0.0000 C   0  0
    7.0121    6.1632    0.0000 C   0  0
    7.6809    6.5494    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    8.4212    8.6378    0.0000 C   0  0
    8.8770    9.2652    0.0000 C   0  0
    8.4212    9.8926    0.0000 C   0  0  1  0  0  0
    8.4212   10.6680    0.0000 C   0  0  1  0  0  0
    7.7496   11.0558    0.0000 C   0  0
    9.0928   11.0558    0.0000 C   0  0
    9.7644   10.6680    0.0000 C   0  0
   10.4360   11.0558    0.0000 C   0  0  2  0  0  0
   10.4360   11.8313    0.0000 C   0  0
   11.1048   10.6696    0.0000 C   0  0
   11.7764   11.0573    0.0000 C   0  0
   11.1048    9.8972    0.0000 C   0  0
    7.6837   10.4284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
 14 15  1  0
  7 15  1  0
  3 15  1  0
 11 16  1  6
  4 17  1  6
 17 18  1  0
 19 18  1  6
 19  5  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
  5 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010068

> <Synonyms>
LMST03010068

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010068

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@H](C)[C@@H]1CC[C@H]2[C@@]1(C)CCCC23[C@@H]4CC5=C(CC[C@H](O)C5)C34

> <MMDid>
27646

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    5.7122    6.2386    0.0000 C   0  0
    5.7122    5.4129    0.0000 C   0  0  2  0  0  0
    6.4274    5.0000    0.0000 C   0  0
    7.1425    5.4129    0.0000 C   0  0  1  0  0  0
    7.1425    6.2386    0.0000 C   0  0
    6.4274    6.6515    0.0000 C   0  0
    6.4274    7.4740    0.0000 C   0  0
    7.1425    7.8868    0.0000 C   0  0
    7.1425    8.7093    0.0000 C   0  0
    7.8576    9.1221    0.0000 C   0  0  1  0  0  0
    7.8576    9.9479    0.0000 C   0  0  2  0  0  0
    7.1425   10.3608    0.0000 C   0  0
    6.4274    9.9479    0.0000 C   0  0
    6.4274    9.1221    0.0000 C   0  0
    8.6430    8.8670    0.0000 C   0  0
    9.1284    9.5350    0.0000 C   0  0
    8.6430   10.2031    0.0000 C   0  0  2  0  0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8576   10.7737    0.0000 C   0  0
    8.6430   11.0288    0.0000 C   0  0  2  0  0  0
    7.9279   11.4417    0.0000 C   0  0
    9.3581   11.4417    0.0000 C   0  0
   10.0732   11.0288    0.0000 C   0  0
   10.7884   11.4417    0.0000 C   0  0  2  0  0  0
   11.5035   11.0288    0.0000 C   0  0
   11.5035   10.2064    0.0000 C   0  0
   12.2157   11.4401    0.0000 C   0  0
    7.8548    5.0017    0.0000 O   0  0
   10.7884   12.2642    0.0000 C   0  0
    7.8548    6.6499    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 19  1  1
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  2 18  1  6
  4 28  1  1
 24 29  1  1
  5 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010069

> <Synonyms>
LMST03010069

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010069

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27647

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    8.5677   13.2476    0.0000 C   0  0
    8.5677   12.4216    0.0000 C   0  0
    9.2830   12.0087    0.0000 C   0  0
    9.9982   12.4216    0.0000 C   0  0  1  0  0  0
    9.9982   13.2476    0.0000 C   0  0  2  0  0  0
    9.2830   13.6605    0.0000 C   0  0
   10.7837   12.1664    0.0000 C   0  0
   11.2692   12.8346    0.0000 C   0  0
   10.7837   13.5028    0.0000 C   0  0  2  0  0  0
    9.2830   11.1861    0.0000 C   0  0
   10.7837   14.3287    0.0000 C   0  0  1  0  0  0
   11.4990   14.7417    0.0000 C   0  0
   10.0713   14.7400    0.0000 C   0  0
    9.9982   14.0735    0.0000 C   0  0
   12.2143   14.3287    0.0000 C   0  0
   13.6448   14.3287    0.0000 C   0  0
   12.9295   14.7417    0.0000 C   0  0  2  0  0  0
   14.3601   14.7417    0.0000 C   0  0
   13.6448   13.5061    0.0000 C   0  0
    8.5677   10.7731    0.0000 C   0  0
    8.5677    9.9472    0.0000 C   0  0
    7.8524    9.5342    0.0000 C   0  0
    7.8524    8.7083    0.0000 C   0  0  2  0  0  0
    8.5677    8.2954    0.0000 C   0  0
    9.2830    8.7083    0.0000 C   0  0
    9.2830    9.5342    0.0000 C   0  0
   12.9295   15.5643    0.0000 C   0  0
    7.1400    7.4744    0.0000 C   0  0  2  0  0  0
    6.4248    7.0615    0.0000 O   0  0
    6.4248    6.2355    0.0000 C   0  0  1  0  0  0
    7.1400    5.8226    0.0000 C   0  0  2  0  0  0
    7.8553    6.2355    0.0000 C   0  0  1  0  0  0
    7.8553    7.0615    0.0000 C   0  0  1  0  0  0
    8.5677    7.4728    0.0000 O   0  0
    7.1400    5.0000    0.0000 O   0  0
    8.5677    5.8243    0.0000 O   0  0
    5.7124    5.8243    0.0000 C   0  0
    5.7124    5.0017    0.0000 O   0  0
    5.0000    6.2355    0.0000 O   0  0
    7.1400    8.2970    0.0000 O   0  0
    9.9952    9.9455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 12 15  2  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 16 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 17 27  1  1
 28 40  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  6
 31 35  1  6
 32 36  1  1
 30 37  1  1
 37 38  2  0
 37 39  1  0
 23 40  1  6
 26 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03010070

> <Synonyms>
LMST03010070

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03010070

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)\CCC[C@]12C

> <MMDid>
27648

> <Molecular_Formula>
C34H52O7

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.371305

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2236    5.4511    0.0000 C   0  0
    6.4423    5.0000    0.0000 C   0  0
    5.6611    5.4511    0.0000 C   0  0  1  0  0  0
    5.6611    6.3532    0.0000 C   0  0
    6.4423    6.8042    0.0000 C   0  0
    6.4423    7.7454    0.0000 C   0  0
    7.1963    8.1807    0.0000 C   0  0
    7.1963    9.0512    0.0000 C   0  0
    6.4423    9.4865    0.0000 C   0  0
    7.2236    6.3532    0.0000 C   0  0
    6.4423   10.3570    0.0000 C   0  0
    7.1963   10.7923    0.0000 C   0  0
    7.9501   10.3570    0.0000 C   0  0  1  0  0  0
    7.9501    9.4865    0.0000 C   0  0  1  0  0  0
    9.4579    9.4865    0.0000 C   0  0
    9.4579   10.3570    0.0000 C   0  0
    8.7041   10.7923    0.0000 C   0  0  2  0  0  0
    7.9501   11.0317    0.0000 C   0  0
    7.8848    6.7349    0.0000 C   0  0
    8.7041   11.4887    0.0000 C   0  0  2  0  0  0
    7.9951   11.6786    0.0000 C   0  0
    9.3072   11.8369    0.0000 C   0  0
    9.9103   11.4887    0.0000 C   0  0
   10.5134   11.8369    0.0000 C   0  0
   11.1164   11.4887    0.0000 C   0  0
   11.7196   11.8369    0.0000 C   0  0
   11.1164   10.9008    0.0000 C   0  0
    5.0000    5.0693    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020000

> <Synonyms>
LMST03020000

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020000

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27649

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    7.0922    5.4244    0.0000 C   0  0
    6.3571    5.0000    0.0000 C   0  0
    5.6220    5.4244    0.0000 C   0  0  1  0  0  0
    5.6220    6.2732    0.0000 C   0  0
    6.3571    6.6975    0.0000 C   0  0
    6.3571    7.5830    0.0000 C   0  0
    7.0664    7.9927    0.0000 C   0  0
    7.0664    8.8116    0.0000 C   0  0
    6.3571    9.2213    0.0000 C   0  0
    7.0922    6.2732    0.0000 C   0  0
    6.3571   10.0402    0.0000 C   0  0
    7.0664   10.4498    0.0000 C   0  0
    7.7756   10.0402    0.0000 C   0  0  1  0  0  0
    7.7756    9.2213    0.0000 C   0  0  1  0  0  0
    9.1943    9.2213    0.0000 C   0  0
    9.1943   10.0402    0.0000 C   0  0
    8.4850   10.4498    0.0000 C   0  0  2  0  0  0
    7.7756   10.6750    0.0000 C   0  0
    7.7142    6.6323    0.0000 C   0  0
    5.0000    5.0652    0.0000 O   0  0
    8.4850   11.2688    0.0000 C   0  0
    9.1943   11.6783    0.0000 O   0  0
    7.7758   11.6783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
 21 22  2  0
 21 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020002

> <Synonyms>
LMST03020002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020002

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27650

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    7.0927    5.4245    0.0000 C   0  0  1  0  0  0
    6.3574    5.0000    0.0000 C   0  0
    5.6222    5.4245    0.0000 C   0  0  1  0  0  0
    5.6222    6.2735    0.0000 C   0  0
    6.3574    6.6980    0.0000 C   0  0
    6.3574    7.5837    0.0000 C   0  0
    7.0670    7.9934    0.0000 C   0  0
    7.0670    8.8126    0.0000 C   0  0
    6.3574    9.2224    0.0000 C   0  0
    7.0927    6.2735    0.0000 C   0  0
    6.3574   10.0416    0.0000 C   0  0
    7.0670   10.4512    0.0000 C   0  0
    7.7764   10.0416    0.0000 C   0  0  1  0  0  0
    7.7764    9.2224    0.0000 C   0  0  1  0  0  0
    9.1955    9.2224    0.0000 C   0  0
    9.1955   10.0416    0.0000 C   0  0
    8.4860   10.4512    0.0000 C   0  0  2  0  0  0
    7.7764   10.6765    0.0000 C   0  0
    7.7149    6.6327    0.0000 C   0  0
    5.0000    5.0652    0.0000 O   0  0
    8.4860   11.2704    0.0000 C   0  0
    9.1954   11.6800    0.0000 O   0  0
    7.7765   11.6800    0.0000 C   0  0
    7.8021    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
 21 22  2  0
 21 23  1  0
  1 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020003

> <Synonyms>
LMST03020003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020003

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27651

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0932    5.4246    0.0000 C   0  0  1  0  0  0
    6.3578    5.0000    0.0000 C   0  0
    5.6223    5.4246    0.0000 C   0  0  1  0  0  0
    5.6223    6.2738    0.0000 C   0  0
    6.3578    6.6984    0.0000 C   0  0
    6.3578    7.5843    0.0000 C   0  0
    7.0675    7.9942    0.0000 C   0  0
    7.0675    8.8136    0.0000 C   0  0
    6.3578    9.2234    0.0000 C   0  0
    7.0932    6.2738    0.0000 C   0  0
    6.3578   10.0428    0.0000 C   0  0
    7.0675   10.4526    0.0000 C   0  0
    7.7770   10.0428    0.0000 C   0  0  1  0  0  0
    7.7770    9.2234    0.0000 C   0  0  1  0  0  0
    9.1965    9.2234    0.0000 C   0  0
    9.1965   10.0428    0.0000 C   0  0
    8.4868   10.4526    0.0000 C   0  0  2  0  0  0
    7.7770   10.6779    0.0000 C   0  0
    7.7156    6.6331    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4868   11.2720    0.0000 C   0  0
    9.1964   11.6817    0.0000 O   0  0
    7.7772   11.6817    0.0000 C   0  0
    7.8028    5.0149    0.0000 O   0  0
    7.7772   12.5011    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
 21 22  2  0
 21 23  1  0
  1 24  1  1
 23 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020004

> <Synonyms>
LMST03020004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020004

> <Canonical_Smiles>
C[C@]12CCC\C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)\[C@@H]1CC[C@@H]2C(=O)CO

> <MMDid>
27652

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    7.0932    5.4246    0.0000 C   0  0  1  0  0  0
    6.3578    5.0000    0.0000 C   0  0
    5.6223    5.4246    0.0000 C   0  0  1  0  0  0
    5.6223    6.2738    0.0000 C   0  0
    6.3578    6.6984    0.0000 C   0  0
    6.3578    7.5843    0.0000 C   0  0
    7.0675    7.9942    0.0000 C   0  0
    7.0675    8.8136    0.0000 C   0  0
    6.3578    9.2234    0.0000 C   0  0
    7.0932    6.2738    0.0000 C   0  0
    6.3578   10.0428    0.0000 C   0  0
    7.0675   10.4526    0.0000 C   0  0
    7.7770   10.0428    0.0000 C   0  0  1  0  0  0
    7.7770    9.2234    0.0000 C   0  0  1  0  0  0
    9.1965    9.2234    0.0000 C   0  0
    9.1965   10.0428    0.0000 C   0  0
    8.4868   10.4526    0.0000 C   0  0  1  0  0  0
    7.7770   10.6779    0.0000 C   0  0
    7.7156    6.6331    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    9.1091   10.8119    0.0000 O   0  0
    8.4868   11.2720    0.0000 C   0  0
    9.1964   11.6817    0.0000 O   0  0
    7.7772   11.6817    0.0000 C   0  0
    7.8028    5.0149    0.0000 O   0  0
    7.7772   12.5011    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  6
 17 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  1
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020005

> <Synonyms>
LMST03020005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020005

> <Canonical_Smiles>
C[C@]12CCC\C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)\[C@@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
27653

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    7.0932    5.4246    0.0000 C   0  0  1  0  0  0
    6.3578    5.0000    0.0000 C   0  0
    5.6223    5.4246    0.0000 C   0  0  1  0  0  0
    5.6223    6.2738    0.0000 C   0  0
    6.3578    6.6984    0.0000 C   0  0
    6.3578    7.5843    0.0000 C   0  0
    7.0675    7.9942    0.0000 C   0  0
    7.0675    8.8136    0.0000 C   0  0
    6.3578    9.2234    0.0000 C   0  0
    7.0932    6.2738    0.0000 C   0  0
    6.3578   10.0428    0.0000 C   0  0
    7.0675   10.4526    0.0000 C   0  0
    7.7770   10.0428    0.0000 C   0  0  1  0  0  0
    7.7770    9.2234    0.0000 C   0  0  1  0  0  0
    9.1965    9.2234    0.0000 C   0  0
    9.1965   10.0428    0.0000 C   0  0
    8.4868   10.4526    0.0000 C   0  0  2  0  0  0
    7.7770   10.6779    0.0000 C   0  0
    7.7156    6.6331    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4868   11.2720    0.0000 C   0  0  1  0  0  0
    9.1964   11.6817    0.0000 O   0  0
    7.6953   11.4841    0.0000 C   0  0
    7.8028    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
  1 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020006

> <Synonyms>
LMST03020006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020006

> <Canonical_Smiles>
C[C@H](O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27654

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0942    5.4248    0.0000 C   0  0  1  0  0  0
    6.3584    5.0000    0.0000 C   0  0
    5.6226    5.4248    0.0000 C   0  0  1  0  0  0
    5.6226    6.2744    0.0000 C   0  0
    6.3584    6.6991    0.0000 C   0  0
    6.3584    7.5855    0.0000 C   0  0
    7.0684    7.9955    0.0000 C   0  0
    7.0684    8.8152    0.0000 C   0  0
    6.3584    9.2252    0.0000 C   0  0
    7.0942    6.2744    0.0000 C   0  0
    6.3584   10.0450    0.0000 C   0  0
    7.0684   10.4550    0.0000 C   0  0
    7.7782   10.0450    0.0000 C   0  0  1  0  0  0
    7.7782    9.2252    0.0000 C   0  0  1  0  0  0
    9.1983    9.2252    0.0000 C   0  0
    9.1983   10.0450    0.0000 C   0  0
    8.4883   10.4550    0.0000 C   0  0  2  0  0  0
    7.7782   10.6804    0.0000 C   0  0
    7.7168    6.6339    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4883   11.2747    0.0000 C   0  0  1  0  0  0
    9.1983   11.6846    0.0000 C   0  0
    7.6965   11.4869    0.0000 C   0  0
    9.1983   12.5043    0.0000 O   0  0
    7.8040    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  2  0
  1 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020007

> <Synonyms>
LMST03020007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020007

> <Canonical_Smiles>
C[C@H](C=O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27655

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    7.3184    5.4190    0.0000 C   0  0  1  0  0  0
    6.5928    5.0000    0.0000 C   0  0
    5.8672    5.4190    0.0000 C   0  0
    5.8672    6.2568    0.0000 C   0  0
    6.5928    6.6758    0.0000 C   0  0
    6.5928    7.5499    0.0000 C   0  0  3  0  0  0
    7.2931    7.9543    0.0000 C   0  0
    7.2931    8.7627    0.0000 C   0  0
    6.5928    9.1671    0.0000 C   0  0
    7.3184    6.2568    0.0000 C   0  0
    6.5928    9.9756    0.0000 C   0  0
    7.2931   10.3799    0.0000 C   0  0
    7.9932    9.9756    0.0000 C   0  0  1  0  0  0
    7.9932    9.1671    0.0000 C   0  0  1  0  0  0
    9.3936    9.1671    0.0000 C   0  0
    9.3936    9.9756    0.0000 C   0  0
    8.6935   10.3799    0.0000 C   0  0  2  0  0  0
    7.9932   10.6022    0.0000 C   0  0
    8.6935   11.1884    0.0000 C   0  0  1  0  0  0
    9.3936   11.5926    0.0000 C   0  0
    7.9126   11.3976    0.0000 C   0  0
    9.3936   12.4010    0.0000 O   0  0
    8.0186    5.0147    0.0000 O   0  0
    5.1671    6.6611    0.0000 C   0  0
    5.7001    7.4055    0.0000 S   0  0
    5.7001    8.2139    0.0000 O   0  0
    5.0000    7.8097    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  4
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 20 22  2  0
  1 23  1  1
  4 24  1  0
 25 24  1  0
 25  6  1  0
 25 26  2  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020008

> <Synonyms>
LMST03020008

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020008

> <Canonical_Smiles>
C[C@H](C=O)[C@H]1CC[C@H]2\C(=C\C3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27656

> <Molecular_Formula>
C22H32O4S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.202131

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    7.0932    5.4246    0.0000 C   0  0  1  0  0  0
    6.3578    5.0000    0.0000 C   0  0
    5.6223    5.4246    0.0000 C   0  0  1  0  0  0
    5.6223    6.2738    0.0000 C   0  0
    6.3578    6.6984    0.0000 C   0  0
    6.3578    7.5843    0.0000 C   0  0
    7.0675    7.9942    0.0000 C   0  0
    7.0675    8.8136    0.0000 C   0  0
    6.3578    9.2234    0.0000 C   0  0
    7.0932    6.2738    0.0000 C   0  0
    6.3578   10.0428    0.0000 C   0  0
    7.0675   10.4526    0.0000 C   0  0
    7.7770   10.0428    0.0000 C   0  0  1  0  0  0
    7.7770    9.2234    0.0000 C   0  0  1  0  0  0
    9.1965    9.2234    0.0000 C   0  0
    9.1965   10.0428    0.0000 C   0  0
    8.4868   10.4526    0.0000 C   0  0  2  0  0  0
    7.7770   10.6779    0.0000 C   0  0
    7.7156    6.6331    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4868   11.2720    0.0000 C   0  0  1  0  0  0
    9.1964   11.6817    0.0000 C   0  0
    7.6953   11.4841    0.0000 C   0  0
    7.8028    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
  1 24  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020009

> <Synonyms>
LMST03020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020009

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27657

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    7.0932    5.4246    0.0000 C   0  0
    6.3578    5.0000    0.0000 C   0  0
    5.6223    5.4246    0.0000 C   0  0  1  0  0  0
    5.6223    6.2738    0.0000 C   0  0
    6.3578    6.6984    0.0000 C   0  0
    6.3578    7.5843    0.0000 C   0  0
    7.0675    7.9942    0.0000 C   0  0
    7.0675    8.8136    0.0000 C   0  0
    6.3578    9.2234    0.0000 C   0  0
    7.0932    6.2738    0.0000 C   0  0
    6.3578   10.0428    0.0000 C   0  0
    7.0675   10.4525    0.0000 C   0  0
    7.7770   10.0428    0.0000 C   0  0  1  0  0  0
    7.7770    9.2234    0.0000 C   0  0  1  0  0  0
    9.1965    9.2234    0.0000 C   0  0
    9.1965   10.0428    0.0000 C   0  0
    8.4868   10.4525    0.0000 C   0  0  2  0  0  0
    7.7770   10.6779    0.0000 C   0  0
    7.7156    6.6331    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4868   11.2719    0.0000 C   0  0  1  0  0  0
    9.1964   11.6816    0.0000 C   0  0
    7.6953   11.4841    0.0000 C   0  0
    9.9060   11.2719    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020010

> <Synonyms>
LMST03020010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020010

> <Canonical_Smiles>
C[C@H](CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27658

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0937    5.4247    0.0000 C   0  0  1  0  0  0
    6.3581    5.0000    0.0000 C   0  0
    5.6225    5.4247    0.0000 C   0  0  1  0  0  0
    5.6225    6.2741    0.0000 C   0  0
    6.3581    6.6988    0.0000 C   0  0
    6.3581    7.5849    0.0000 C   0  0
    7.0679    7.9948    0.0000 C   0  0
    7.0679    8.8144    0.0000 C   0  0
    6.3581    9.2243    0.0000 C   0  0
    7.0937    6.2741    0.0000 C   0  0
    6.3581   10.0439    0.0000 C   0  0
    7.0679   10.4538    0.0000 C   0  0
    7.7777   10.0439    0.0000 C   0  0  1  0  0  0
    7.7777    9.2243    0.0000 C   0  0  1  0  0  0
    9.1974    9.2243    0.0000 C   0  0
    9.1974   10.0439    0.0000 C   0  0
    8.4876   10.4538    0.0000 C   0  0  2  0  0  0
    7.7777   10.6792    0.0000 C   0  0
    7.7162    6.6335    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4876   11.2734    0.0000 C   0  0  1  0  0  0
    9.1974   11.6832    0.0000 C   0  0
    7.6959   11.4855    0.0000 C   0  0
    9.9071   11.2734    0.0000 O   0  0
    7.8034    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
  1 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020011

> <Synonyms>
LMST03020011

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020011

> <Canonical_Smiles>
C[C@H](CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27659

> <Molecular_Formula>
C22H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.250795

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    7.3170    5.4187    0.0000 C   0  0  1  0  0  0
    6.5919    5.0000    0.0000 C   0  0
    5.8667    5.4187    0.0000 C   0  0
    5.8667    6.2561    0.0000 C   0  0
    6.5919    6.6747    0.0000 C   0  0
    6.5919    7.5483    0.0000 C   0  0  3  0  0  0
    7.2917    7.9525    0.0000 C   0  0
    7.2917    8.7604    0.0000 C   0  0
    6.5919    9.1646    0.0000 C   0  0
    7.3170    6.2561    0.0000 C   0  0
    6.5919    9.9725    0.0000 C   0  0
    7.2917   10.3766    0.0000 C   0  0
    7.9914    9.9725    0.0000 C   0  0  1  0  0  0
    7.9914    9.1646    0.0000 C   0  0  1  0  0  0
    9.3910    9.1646    0.0000 C   0  0
    9.3910    9.9725    0.0000 C   0  0
    8.6912   10.3766    0.0000 C   0  0  2  0  0  0
    7.9914   10.5988    0.0000 C   0  0
    8.6912   11.1846    0.0000 C   0  0  1  0  0  0
    9.3910   11.5886    0.0000 C   0  0
    7.9108   11.3937    0.0000 C   0  0
   10.0907   11.1846    0.0000 O   0  0
    8.0167    5.0147    0.0000 O   0  0
    5.1670    6.6601    0.0000 C   0  0
    5.6997    7.4040    0.0000 S   0  0
    5.6997    8.2120    0.0000 O   0  0
    5.0000    7.8080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  4
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 20 22  1  0
  1 23  1  1
  4 24  1  0
 25 24  1  0
 25  6  1  0
 25 26  2  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020012

> <Synonyms>
LMST03020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020012

> <Canonical_Smiles>
C[C@H](CO)[C@H]1CC[C@H]2\C(=C\C3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27660

> <Molecular_Formula>
C22H34O4S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.217781

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    7.0946    5.4249    0.0000 C   0  0  1  0  0  0
    6.3586    5.0000    0.0000 C   0  0
    5.6227    5.4249    0.0000 C   0  0  1  0  0  0
    5.6227    6.2746    0.0000 C   0  0
    6.3586    6.6995    0.0000 C   0  0
    6.3586    7.5860    0.0000 C   0  0
    7.0688    7.9961    0.0000 C   0  0
    7.0688    8.8160    0.0000 C   0  0
    6.3586    9.2261    0.0000 C   0  0
    7.0946    6.2746    0.0000 C   0  0
    6.3586   10.0460    0.0000 C   0  0
    7.0688   10.4560    0.0000 C   0  0
    7.7788   10.0460    0.0000 C   0  0  1  0  0  0
    7.7788    9.2261    0.0000 C   0  0  1  0  0  0
    9.1991    9.2261    0.0000 C   0  0
    9.1991   10.0460    0.0000 C   0  0
    8.4890   10.4560    0.0000 C   0  0  2  0  0  0
    7.7788   10.6815    0.0000 C   0  0
    7.7173    6.6342    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4890   11.2759    0.0000 C   0  0  1  0  0  0
    9.1991   11.6859    0.0000 C   0  0
    7.6970   11.4882    0.0000 C   0  0
    7.8046    5.0149    0.0000 O   0  0
    9.9091   11.2759    0.0000 C   0  0
   10.6192   11.6859    0.0000 O   0  0
    9.9091   10.4560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
  1 24  1  1
 25 22  1  0
 26 25  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020013

> <Synonyms>
LMST03020013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020013

> <Canonical_Smiles>
C[C@H](CC(=O)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27661

> <Molecular_Formula>
C23H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.24571

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0937    5.4247    0.0000 C   0  0  1  0  0  0
    6.3581    5.0000    0.0000 C   0  0
    5.6225    5.4247    0.0000 C   0  0  1  0  0  0
    5.6225    6.2741    0.0000 C   0  0
    6.3581    6.6988    0.0000 C   0  0
    6.3581    7.5849    0.0000 C   0  0
    7.0679    7.9948    0.0000 C   0  0
    7.0679    8.8144    0.0000 C   0  0
    6.3581    9.2243    0.0000 C   0  0
    7.0937    6.2741    0.0000 C   0  0
    6.3581   10.0439    0.0000 C   0  0
    7.0679   10.4538    0.0000 C   0  0
    7.7777   10.0439    0.0000 C   0  0  1  0  0  0
    7.7777    9.2243    0.0000 C   0  0  1  0  0  0
    9.1974    9.2243    0.0000 C   0  0
    9.1974   10.0439    0.0000 C   0  0
    8.4876   10.4538    0.0000 C   0  0  2  0  0  0
    7.7777   10.6792    0.0000 C   0  0
    7.7162    6.6335    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4876   11.2734    0.0000 C   0  0  1  0  0  0
    9.1974   11.6832    0.0000 C   0  0
    7.6959   11.4855    0.0000 C   0  0
    7.8034    5.0149    0.0000 O   0  0
    9.9071   11.2734    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
  1 24  1  1
 25 22  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020014

> <Synonyms>
LMST03020014

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020014

> <Canonical_Smiles>
CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27662

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0937    5.4247    0.0000 C   0  0
    6.3581    5.0000    0.0000 C   0  0
    5.6225    5.4247    0.0000 C   0  0  1  0  0  0
    5.6225    6.2741    0.0000 C   0  0
    6.3581    6.6988    0.0000 C   0  0
    6.3581    7.5849    0.0000 C   0  0
    7.0679    7.9948    0.0000 C   0  0
    7.0679    8.8144    0.0000 C   0  0
    6.3581    9.2243    0.0000 C   0  0
    7.0937    6.2741    0.0000 C   0  0
    6.3581   10.0439    0.0000 C   0  0
    7.0679   10.4538    0.0000 C   0  0
    7.7776   10.0439    0.0000 C   0  0  1  0  0  0
    7.7776    9.2243    0.0000 C   0  0  1  0  0  0
    9.1974    9.2243    0.0000 C   0  0
    9.1974   10.0439    0.0000 C   0  0
    8.4876   10.4538    0.0000 C   0  0  2  0  0  0
    7.7776   10.6792    0.0000 C   0  0
    7.7162    6.6335    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4876   11.2734    0.0000 C   0  0  1  0  0  0
    9.1974   11.6832    0.0000 C   0  0  2  0  0  0
    7.6959   11.4855    0.0000 C   0  0
    9.9071   11.2734    0.0000 O   0  0
    9.1974   12.5027    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 22 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020015

> <Synonyms>
LMST03020015

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020015

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27663

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0937    5.4247    0.0000 C   0  0
    6.3581    5.0000    0.0000 C   0  0
    5.6225    5.4247    0.0000 C   0  0  1  0  0  0
    5.6225    6.2741    0.0000 C   0  0
    6.3581    6.6988    0.0000 C   0  0
    6.3581    7.5849    0.0000 C   0  0
    7.0679    7.9948    0.0000 C   0  0
    7.0679    8.8144    0.0000 C   0  0
    6.3581    9.2243    0.0000 C   0  0
    7.0937    6.2741    0.0000 C   0  0
    6.3581   10.0439    0.0000 C   0  0
    7.0679   10.4538    0.0000 C   0  0
    7.7776   10.0439    0.0000 C   0  0  1  0  0  0
    7.7776    9.2243    0.0000 C   0  0  1  0  0  0
    9.1974    9.2243    0.0000 C   0  0
    9.1974   10.0439    0.0000 C   0  0
    8.4876   10.4538    0.0000 C   0  0  2  0  0  0
    7.7776   10.6792    0.0000 C   0  0
    7.7162    6.6335    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4876   11.2734    0.0000 C   0  0  1  0  0  0
    9.1974   11.6832    0.0000 C   0  0  1  0  0  0
    7.6959   11.4855    0.0000 C   0  0
    9.9071   11.2734    0.0000 O   0  0
    9.1974   12.5027    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 22 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020016

> <Synonyms>
LMST03020016

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020016

> <Canonical_Smiles>
C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27664

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.1633    5.4213    0.0000 C   0  0  1  0  0  0
    6.4336    5.0000    0.0000 C   0  0
    5.7040    5.4213    0.0000 C   0  0
    5.7040    6.2638    0.0000 C   0  0
    6.4336    6.6851    0.0000 C   0  0
    6.4336    7.5641    0.0000 C   0  0
    7.1378    7.9707    0.0000 C   0  0
    7.1378    8.7836    0.0000 C   0  0
    6.4336    9.1902    0.0000 C   0  0
    7.1633    6.2638    0.0000 C   0  0
    6.4336   10.0032    0.0000 C   0  0
    7.1378   10.4097    0.0000 C   0  0
    7.8418   10.0032    0.0000 C   0  0  1  0  0  0
    7.8418    9.1902    0.0000 C   0  0  1  0  0  0
    9.2500    9.1902    0.0000 C   0  0
    9.2500   10.0032    0.0000 C   0  0
    8.5459   10.4097    0.0000 C   0  0  2  0  0  0
    7.8418   10.6333    0.0000 C   0  0
    8.5459   11.2227    0.0000 C   0  0  1  0  0  0
    9.2500   11.6292    0.0000 C   0  0  2  0  0  0
    7.7607   11.4332    0.0000 C   0  0
    9.9541   11.2227    0.0000 O   0  0
    9.2500   12.4421    0.0000 C   0  0
    5.0000    6.6702    0.0000 C   0  0
    7.8673    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 20 23  1  1
  4 24  2  0
  1 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020017

> <Synonyms>
LMST03020017

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020017

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27665

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.1633    5.4213    0.0000 C   0  0  1  0  0  0
    6.4336    5.0000    0.0000 C   0  0
    5.7040    5.4213    0.0000 C   0  0
    5.7040    6.2638    0.0000 C   0  0
    6.4336    6.6851    0.0000 C   0  0
    6.4336    7.5641    0.0000 C   0  0
    7.1378    7.9707    0.0000 C   0  0
    7.1378    8.7836    0.0000 C   0  0
    6.4336    9.1902    0.0000 C   0  0
    7.1633    6.2638    0.0000 C   0  0
    6.4336   10.0032    0.0000 C   0  0
    7.1378   10.4097    0.0000 C   0  0
    7.8418   10.0032    0.0000 C   0  0  1  0  0  0
    7.8418    9.1902    0.0000 C   0  0  1  0  0  0
    9.2500    9.1902    0.0000 C   0  0
    9.2500   10.0032    0.0000 C   0  0
    8.5459   10.4097    0.0000 C   0  0  2  0  0  0
    7.8418   10.6333    0.0000 C   0  0
    8.5459   11.2227    0.0000 C   0  0  1  0  0  0
    9.2500   11.6292    0.0000 C   0  0  1  0  0  0
    7.7607   11.4332    0.0000 C   0  0
    9.9541   11.2227    0.0000 O   0  0
    9.2500   12.4421    0.0000 C   0  0
    5.0000    6.6702    0.0000 C   0  0
    7.8673    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 20 23  1  6
  4 24  2  0
  1 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020018

> <Synonyms>
LMST03020018

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020018

> <Canonical_Smiles>
C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27666

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.0937    5.4247    0.0000 C   0  0
    6.3581    5.0000    0.0000 C   0  0
    5.6225    5.4247    0.0000 C   0  0  1  0  0  0
    5.6225    6.2741    0.0000 C   0  0
    6.3581    6.6988    0.0000 C   0  0
    6.3581    7.5849    0.0000 C   0  0
    7.0679    7.9948    0.0000 C   0  0
    7.0679    8.8144    0.0000 C   0  0
    6.3581    9.2243    0.0000 C   0  0
    7.0937    6.2741    0.0000 C   0  0
    6.3581   10.0439    0.0000 C   0  0
    7.0679   10.4538    0.0000 C   0  0
    7.7776   10.0439    0.0000 C   0  0  1  0  0  0
    7.7776    9.2243    0.0000 C   0  0  1  0  0  0
    9.1974    9.2243    0.0000 C   0  0
    9.1974   10.0439    0.0000 C   0  0
    8.4876   10.4538    0.0000 C   0  0  2  0  0  0
    7.7776   10.6792    0.0000 C   0  0
    7.7162    6.6335    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4876   11.2734    0.0000 C   0  0  1  0  0  0
    9.1973   11.6831    0.0000 C   0  0
    7.6959   11.4855    0.0000 C   0  0
    9.9071   11.2734    0.0000 C   0  0
   10.6169   11.6831    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020019

> <Synonyms>
LMST03020019

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020019

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27667

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    7.0941    5.4248    0.0000 C   0  0  1  0  0  0
    6.3583    5.0000    0.0000 C   0  0
    5.6226    5.4248    0.0000 C   0  0  1  0  0  0
    5.6226    6.2744    0.0000 C   0  0
    6.3583    6.6991    0.0000 C   0  0
    6.3583    7.5855    0.0000 C   0  0
    7.0684    7.9955    0.0000 C   0  0
    7.0684    8.8152    0.0000 C   0  0
    6.3583    9.2252    0.0000 C   0  0
    7.0941    6.2744    0.0000 C   0  0
    6.3583   10.0450    0.0000 C   0  0
    7.0684   10.4549    0.0000 C   0  0
    7.7782   10.0450    0.0000 C   0  0  1  0  0  0
    7.7782    9.2252    0.0000 C   0  0  1  0  0  0
    9.1983    9.2252    0.0000 C   0  0
    9.1983   10.0450    0.0000 C   0  0
    8.4883   10.4549    0.0000 C   0  0  2  0  0  0
    7.7782   10.6804    0.0000 C   0  0
    7.7168    6.6338    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4883   11.2747    0.0000 C   0  0  1  0  0  0
    9.1982   11.6846    0.0000 C   0  0
    7.6965   11.4869    0.0000 C   0  0
    9.9082   11.2747    0.0000 C   0  0
   10.6181   11.6846    0.0000 O   0  0
    7.8040    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
  1 26  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020020

> <Synonyms>
LMST03020020

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020020

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27668

> <Molecular_Formula>
C23H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.266445

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    7.0946    5.4249    0.0000 C   0  0
    6.3586    5.0000    0.0000 C   0  0
    5.6227    5.4249    0.0000 C   0  0  1  0  0  0
    5.6227    6.2746    0.0000 C   0  0
    6.3586    6.6995    0.0000 C   0  0
    6.3586    7.5860    0.0000 C   0  0
    7.0688    7.9961    0.0000 C   0  0
    7.0688    8.8160    0.0000 C   0  0
    6.3586    9.2261    0.0000 C   0  0
    7.0946    6.2746    0.0000 C   0  0
    6.3586   10.0460    0.0000 C   0  0
    7.0688   10.4560    0.0000 C   0  0
    7.7788   10.0460    0.0000 C   0  0  1  0  0  0
    7.7788    9.2261    0.0000 C   0  0  1  0  0  0
    9.1991    9.2261    0.0000 C   0  0
    9.1991   10.0460    0.0000 C   0  0
    8.4890   10.4560    0.0000 C   0  0  2  0  0  0
    7.7788   10.6815    0.0000 C   0  0
    7.7173    6.6342    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4890   11.2759    0.0000 C   0  0  1  0  0  0
    9.1991   11.6859    0.0000 C   0  0
    7.6970   11.4882    0.0000 C   0  0
    9.9091   11.2759    0.0000 C   0  0
   10.6192   11.6859    0.0000 C   0  0
   11.3293   11.2759    0.0000 O   0  0
   10.6192   12.5058    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 25 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020021

> <Synonyms>
LMST03020021

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020021

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27669

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.0950    5.4250    0.0000 C   0  0  1  0  0  0
    6.3589    5.0000    0.0000 C   0  0
    5.6229    5.4250    0.0000 C   0  0  1  0  0  0
    5.6229    6.2749    0.0000 C   0  0
    6.3589    6.6998    0.0000 C   0  0
    6.3589    7.5865    0.0000 C   0  0
    7.0692    7.9966    0.0000 C   0  0
    7.0692    8.8167    0.0000 C   0  0
    6.3589    9.2269    0.0000 C   0  0
    7.0950    6.2749    0.0000 C   0  0
    6.3589   10.0470    0.0000 C   0  0
    7.0692   10.4571    0.0000 C   0  0
    7.7793   10.0470    0.0000 C   0  0  1  0  0  0
    7.7793    9.2269    0.0000 C   0  0  1  0  0  0
    9.1999    9.2269    0.0000 C   0  0
    9.1999   10.0470    0.0000 C   0  0
    8.4897   10.4571    0.0000 C   0  0  2  0  0  0
    7.7793   10.6826    0.0000 C   0  0
    7.7178    6.6345    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4897   11.2771    0.0000 C   0  0  1  0  0  0
    9.1999   11.6872    0.0000 C   0  0
    7.6975   11.4894    0.0000 C   0  0
    9.9101   11.2771    0.0000 C   0  0
   10.6203   11.6872    0.0000 C   0  0
   11.3305   11.2771    0.0000 O   0  0
   10.6203   12.5072    0.0000 O   0  0
    7.8051    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 25 27  2  0
  1 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020022

> <Synonyms>
LMST03020022

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020022

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27670

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    7.0946    5.4249    0.0000 C   0  0  1  0  0  0
    6.3586    5.0000    0.0000 C   0  0
    5.6227    5.4249    0.0000 C   0  0  1  0  0  0
    5.6227    6.2746    0.0000 C   0  0
    6.3586    6.6995    0.0000 C   0  0
    6.3586    7.5860    0.0000 C   0  0
    7.0688    7.9961    0.0000 C   0  0
    7.0688    8.8160    0.0000 C   0  0
    6.3586    9.2261    0.0000 C   0  0
    7.0946    6.2746    0.0000 C   0  0
    6.3586   10.0460    0.0000 C   0  0
    7.0688   10.4560    0.0000 C   0  0
    7.7788   10.0460    0.0000 C   0  0  1  0  0  0
    7.7788    9.2261    0.0000 C   0  0  1  0  0  0
    9.1991    9.2261    0.0000 C   0  0
    9.1991   10.0460    0.0000 C   0  0
    8.4890   10.4560    0.0000 C   0  0  2  0  0  0
    7.7788   10.6815    0.0000 C   0  0
    7.7173    6.6342    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4890   11.2759    0.0000 C   0  0  1  0  0  0
    9.1991   11.6859    0.0000 C   0  0
    7.6970   11.4882    0.0000 C   0  0
    9.9091   11.2759    0.0000 C   0  0
   10.6192   11.6859    0.0000 C   0  0
    7.8046    5.0149    0.0000 O   0  0
   11.3293   11.2759    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
  1 26  1  1
 25 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020023

> <Synonyms>
LMST03020023

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020023

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27671

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4598    0.0000 O   0  0
   12.7548   11.2802    0.0000 F   0  0
   12.0442   12.5110    0.0000 F   0  0
   12.7548   12.1007    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020024

> <Synonyms>
LMST03020024

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020024

> <Canonical_Smiles>
C[C@H](CCCC(O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27672

> <Molecular_Formula>
C26H39F3O2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.2902146

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0  1  0  0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9972    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2007    9.2276    0.0000 C   0  0
    9.2007   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6836    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 C   0  0
    7.6980   11.4905    0.0000 C   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6883    0.0000 C   0  0
   11.3316   11.2782    0.0000 C   0  0
   12.0420   11.6883    0.0000 O   0  0
   11.3316   10.4581    0.0000 O   0  0
    7.8056    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  2  0
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020025

> <Synonyms>
LMST03020025

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020025

> <Canonical_Smiles>
C[C@H](CCCC(=O)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27673

> <Molecular_Formula>
C25H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.27701

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.0946    5.4249    0.0000 C   0  0  1  0  0  0
    6.3586    5.0000    0.0000 C   0  0
    5.6227    5.4249    0.0000 C   0  0  1  0  0  0
    5.6227    6.2746    0.0000 C   0  0
    6.3586    6.6995    0.0000 C   0  0
    6.3586    7.5860    0.0000 C   0  0
    7.0688    7.9961    0.0000 C   0  0
    7.0688    8.8160    0.0000 C   0  0
    6.3586    9.2261    0.0000 C   0  0
    7.0946    6.2746    0.0000 C   0  0
    6.3586   10.0460    0.0000 C   0  0
    7.0688   10.4560    0.0000 C   0  0
    7.7788   10.0460    0.0000 C   0  0  1  0  0  0
    7.7788    9.2261    0.0000 C   0  0  1  0  0  0
    9.1991    9.2261    0.0000 C   0  0
    9.1991   10.0460    0.0000 C   0  0
    8.4890   10.4560    0.0000 C   0  0  2  0  0  0
    7.7788   10.6815    0.0000 C   0  0
    7.7173    6.6342    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4890   11.2760    0.0000 O   0  0
    9.1991   11.6859    0.0000 C   0  0
    9.9091   11.2760    0.0000 C   0  0
   10.6193   11.6859    0.0000 C   0  0
   11.3293   11.2760    0.0000 C   0  0
   12.0394   11.6859    0.0000 C   0  0
   11.3293   10.4561    0.0000 C   0  0
    7.8046    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020026

> <Synonyms>
LMST03020026

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020026

> <Canonical_Smiles>
CC(C)CCCO[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27674

> <Molecular_Formula>
C25H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.297745

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.0950    5.4250    0.0000 C   0  0  1  0  0  0
    6.3589    5.0000    0.0000 C   0  0
    5.6228    5.4250    0.0000 C   0  0  1  0  0  0
    5.6228    6.2749    0.0000 C   0  0
    6.3589    6.6998    0.0000 C   0  0
    6.3589    7.5865    0.0000 C   0  0
    7.0692    7.9966    0.0000 C   0  0
    7.0692    8.8167    0.0000 C   0  0
    6.3589    9.2269    0.0000 C   0  0
    7.0950    6.2749    0.0000 C   0  0
    6.3589   10.0469    0.0000 C   0  0
    7.0692   10.4570    0.0000 C   0  0
    7.7793   10.0469    0.0000 C   0  0  1  0  0  0
    7.7793    9.2269    0.0000 C   0  0  1  0  0  0
    9.1999    9.2269    0.0000 C   0  0
    9.1999   10.0469    0.0000 C   0  0
    8.4897   10.4570    0.0000 C   0  0  2  0  0  0
    7.7793   10.6826    0.0000 C   0  0
    7.7178    6.6345    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4897   11.2771    0.0000 C   0  0  1  0  0  0
    9.1999   11.6872    0.0000 C   0  0
    7.6975   11.4894    0.0000 C   0  0
    9.9100   11.2771    0.0000 C   0  0
   10.6203   11.6872    0.0000 C   0  0
    7.8051    5.0149    0.0000 O   0  0
    9.9100   10.4571    0.0000 C   0  0
   10.6203   10.8671    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
  1 26  1  1
 24 27  1  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020027

> <Synonyms>
LMST03020027

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020027

> <Canonical_Smiles>
C[C@H](CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27675

> <Molecular_Formula>
C25H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.297745

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.0949    5.4250    0.0000 C   0  0  1  0  0  0
    6.3589    5.0000    0.0000 C   0  0
    5.6228    5.4250    0.0000 C   0  0  1  0  0  0
    5.6228    6.2749    0.0000 C   0  0
    6.3589    6.6998    0.0000 C   0  0
    6.3589    7.5865    0.0000 C   0  0
    7.0692    7.9966    0.0000 C   0  0
    7.0692    8.8167    0.0000 C   0  0
    6.3589    9.2269    0.0000 C   0  0
    7.0949    6.2749    0.0000 C   0  0
    6.3589   10.0469    0.0000 C   0  0
    7.0692   10.4570    0.0000 C   0  0
    7.7793   10.0469    0.0000 C   0  0  1  0  0  0
    7.7793    9.2269    0.0000 C   0  0  1  0  0  0
    9.1999    9.2269    0.0000 C   0  0
    9.1999   10.0469    0.0000 C   0  0
    8.4897   10.4570    0.0000 C   0  0  2  0  0  0
    7.7793   10.6826    0.0000 C   0  0
    7.7178    6.6345    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4897   11.2771    0.0000 C   0  0  1  0  0  0
    9.1999   11.6871    0.0000 C   0  0
    7.6975   11.4894    0.0000 C   0  0
    9.9100   11.2771    0.0000 C   0  0
   10.6203   11.6871    0.0000 C   0  0
   11.3305   11.2771    0.0000 C   0  0
   12.0407   11.6871    0.0000 O   0  0
    7.8051    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020028

> <Synonyms>
LMST03020028

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020028

> <Canonical_Smiles>
C[C@H](CCCCO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27676

> <Molecular_Formula>
C25H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.297745

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0950    5.4250    0.0000 C   0  0  1  0  0  0
    6.3589    5.0000    0.0000 C   0  0
    5.6228    5.4250    0.0000 C   0  0  1  0  0  0
    5.6228    6.2749    0.0000 C   0  0
    6.3589    6.6998    0.0000 C   0  0
    6.3589    7.5865    0.0000 C   0  0
    7.0692    7.9966    0.0000 C   0  0
    7.0692    8.8167    0.0000 C   0  0
    6.3589    9.2269    0.0000 C   0  0
    7.0950    6.2749    0.0000 C   0  0
    6.3589   10.0469    0.0000 C   0  0
    7.0692   10.4570    0.0000 C   0  0
    7.7793   10.0469    0.0000 C   0  0  1  0  0  0
    7.7793    9.2269    0.0000 C   0  0  1  0  0  0
    9.1999    9.2269    0.0000 C   0  0
    9.1999   10.0469    0.0000 C   0  0
    8.4897   10.4570    0.0000 C   0  0  2  0  0  0
    7.7793   10.6826    0.0000 C   0  0
    7.7178    6.6345    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4897   11.2771    0.0000 O   0  0
    9.1999   11.6872    0.0000 C   0  0
    9.9100   11.2771    0.0000 C   0  0
   10.6203   11.6872    0.0000 C   0  0
   11.3305   11.2771    0.0000 C   0  0
   12.0407   11.6872    0.0000 C   0  0
   11.3305   10.4571    0.0000 C   0  0
    7.8051    5.0149    0.0000 O   0  0
   12.0407   10.8671    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020029

> <Synonyms>
LMST03020029

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020029

> <Canonical_Smiles>
CC(C)(O)CCCO[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27677

> <Molecular_Formula>
C25H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.29266

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0  1  0  0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9972    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2007    9.2276    0.0000 C   0  0
    9.2007   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6836    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 O   0  0
    7.6980   11.4906    0.0000 C   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6883    0.0000 C   0  0
    7.8056    5.0149    0.0000 O   0  0
   11.3316   11.2782    0.0000 C   0  0
   10.6213   12.5085    0.0000 C   0  0
   11.3316   12.0985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
  1 26  1  1
 25 27  1  0
 25 28  1  0
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020030

> <Synonyms>
LMST03020030

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020030

> <Canonical_Smiles>
C[C@H](OCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27678

> <Molecular_Formula>
C25H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.29266

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9977    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2014    9.2283    0.0000 C   0  0
    9.2014   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3327   11.2793    0.0000 S   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   11.6894    0.0000 C   0  0
   10.9225   10.5688    0.0000 O   0  0
   11.7428   10.5688    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
  1 27  1  1
 26 28  1  0
 26 29  2  0
 26 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020031

> <Synonyms>
LMST03020031

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020031

> <Canonical_Smiles>
C[C@H](CCCS(=O)(=O)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27679

> <Molecular_Formula>
C25H40O4S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.264731

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    6.4695    5.4093    0.0000 C   0  0
    5.0000    5.4093    0.0000 O   0  0
    5.0000    6.2577    0.0000 C   0  0
    5.7347    6.6819    0.0000 C   0  0
    5.7347    7.5671    0.0000 C   0  0
    6.4438    7.9765    0.0000 C   0  0
    6.4438    8.7952    0.0000 C   0  0
    5.7347    9.2046    0.0000 C   0  0
    6.4695    6.2577    0.0000 C   0  0
    5.7347   10.0233    0.0000 C   0  0
    6.4438   10.4326    0.0000 C   0  0
    7.1527   10.0233    0.0000 C   0  0  1  0  0  0
    7.1527    9.2046    0.0000 C   0  0  1  0  0  0
    8.5708    9.2046    0.0000 C   0  0
    8.5708   10.0233    0.0000 C   0  0
    7.8618   10.4326    0.0000 C   0  0  2  0  0  0
    7.1527   10.6578    0.0000 C   0  0
    7.0913    6.6167    0.0000 C   0  0
    7.8618   11.2513    0.0000 C   0  0  1  0  0  0
    8.5708   11.6606    0.0000 C   0  0
    7.0711   11.4632    0.0000 C   0  0
    9.2797   11.2513    0.0000 C   0  0
    9.9888   11.6606    0.0000 C   0  0
   10.6977   11.2513    0.0000 C   0  0
   11.4067   11.6606    0.0000 C   0  0
   10.6977   10.4327    0.0000 C   0  0
    7.1784    5.0000    0.0000 O   0  0
   11.4067   10.8420    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  4  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
  9 18  2  0
 16 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
  1 27  1  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020032

> <Synonyms>
LMST03020032

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020032

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C(\CO)/C(=C)CO)\CCC[C@]12C

> <MMDid>
27680

> <Molecular_Formula>
C25H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.313395

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    7.0884    5.4236    0.0000 C   0  0  1  0  0  0
    6.3546    5.0000    0.0000 C   0  0
    5.6209    5.4236    0.0000 C   0  0  1  0  0  0
    5.6209    6.2709    0.0000 C   0  0
    6.3546    6.6945    0.0000 C   0  0
    6.3546    7.5783    0.0000 C   0  0
    7.0627    7.9872    0.0000 C   0  0
    7.0627    8.8047    0.0000 C   0  0
    6.3546    9.2136    0.0000 C   0  0
    7.0884    6.2709    0.0000 C   0  0
    6.3546   10.0311    0.0000 C   0  0
    7.0627   10.4399    0.0000 C   0  0
    7.7706   10.0311    0.0000 C   0  0  1  0  0  0
    7.7706    9.2136    0.0000 C   0  0  1  0  0  0
    9.1867    9.2136    0.0000 C   0  0
    9.1867   10.0311    0.0000 C   0  0
    8.4787   10.4399    0.0000 C   0  0  2  0  0  0
    7.7706   10.6647    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4787   11.2574    0.0000 C   0  0  1  0  0  0
    9.1867   11.6662    0.0000 C   0  0
    7.6891   11.4690    0.0000 C   0  0
    7.7963    5.0149    0.0000 O   0  0
   10.0042   11.6662    0.0000 C   0  0
   10.8217   11.6662    0.0000 C   0  0
   11.6392   11.6662    0.0000 C   0  0
   12.3471   12.0749    0.0000 C   0  0
   11.6392   10.8487    0.0000 C   0  0
   12.3471   11.2574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
  1 23  1  1
 21 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020033

> <Synonyms>
LMST03020033

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020033

> <Canonical_Smiles>
C[C@H](CC#CC1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C4C[C@@H](O)C[C@H](O)C4)\CCC[C@]23C

> <MMDid>
27681

> <Molecular_Formula>
C26H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.282095

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0  1  0  0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9972    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2007    9.2276    0.0000 C   0  0
    9.2007   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6836    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 C   0  0
    7.6980   11.4905    0.0000 C   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6883    0.0000 C   0  0
   11.3316   11.2782    0.0000 C   0  0
   12.0420   11.6883    0.0000 C   0  0
    7.8056    5.0149    0.0000 O   0  0
   12.7523   11.2782    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
  1 28  1  1
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020034

> <Synonyms>
LMST03020034

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020034

> <Canonical_Smiles>
C[C@H](\C=C\C=C\CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27682

> <Molecular_Formula>
C26H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.282095

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0866    5.4233    0.0000 C   0  0  1  0  0  0
    6.3534    5.0000    0.0000 C   0  0
    5.6204    5.4233    0.0000 C   0  0  1  0  0  0
    5.6204    6.2698    0.0000 C   0  0
    6.3534    6.6930    0.0000 C   0  0
    6.3534    7.5761    0.0000 C   0  0
    7.0609    7.9847    0.0000 C   0  0
    7.0609    8.8015    0.0000 C   0  0
    6.3534    9.2100    0.0000 C   0  0
    7.0866    6.2698    0.0000 C   0  0
    6.3534   10.0268    0.0000 C   0  0
    7.0609   10.4353    0.0000 C   0  0
    7.7682   10.0268    0.0000 C   0  0  1  0  0  0
    7.7682    9.2100    0.0000 C   0  0  1  0  0  0
    9.1832    9.2100    0.0000 C   0  0
    9.1832   10.0268    0.0000 C   0  0
    8.4757   10.4353    0.0000 C   0  0
    7.7682   10.6599    0.0000 C   0  0
    7.7070    6.6280    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4757   11.2521    0.0000 C   0  0
    9.1831   11.6605    0.0000 C   0  0
    9.8905   11.2521    0.0000 C   0  0
   10.5979   11.6605    0.0000 C   0  0
   11.3052   11.2521    0.0000 C   0  0
   12.0126   11.6605    0.0000 C   0  0
   11.3052   10.4353    0.0000 C   0  0
    7.7939    5.0149    0.0000 O   0  0
   12.0126   10.8437    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020035

> <Synonyms>
LMST03020035

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020035

> <Canonical_Smiles>
CC(C)(O)CCC\C=C\1/CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27683

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1477    5.4233    0.0000 C   0  0  1  0  0  0
    6.4146    5.0000    0.0000 C   0  0
    5.6815    5.4233    0.0000 C   0  0  1  0  0  0
    5.6815    6.2698    0.0000 C   0  0
    6.4146    6.6930    0.0000 C   0  0
    6.4146    7.5762    0.0000 C   0  0
    7.1221    7.9847    0.0000 C   0  0
    7.1221    8.8015    0.0000 C   0  0
    6.4146    9.2100    0.0000 C   0  0
    7.1477    6.2698    0.0000 C   0  0
    6.4146   10.0268    0.0000 C   0  0
    7.1221   10.4353    0.0000 C   0  0
    7.8294   10.0268    0.0000 C   0  0  1  0  0  0
    7.8294    9.2100    0.0000 C   0  0  1  0  0  0
    9.2443    9.2100    0.0000 C   0  0
    9.2443   10.0268    0.0000 C   0  0
    8.5369   10.4353    0.0000 C   0  0
    7.8294   10.6599    0.0000 C   0  0
    7.7681    6.6280    0.0000 C   0  0
    5.0611    5.0651    0.0000 O   0  0
    8.5369   11.2521    0.0000 C   0  0
    7.8550    5.0149    0.0000 O   0  0
    7.8295   11.6605    0.0000 C   0  0
    7.1221   11.2521    0.0000 C   0  0
    6.4148   11.6605    0.0000 C   0  0
    5.7074   11.2521    0.0000 C   0  0
    5.0000   11.6605    0.0000 C   0  0
    5.7074   10.4353    0.0000 C   0  0
    5.0000   10.8437    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  2  0
  1 22  1  1
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020036

> <Synonyms>
LMST03020036

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020036

> <Canonical_Smiles>
CC(C)(O)CCC\C=C/1\CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27684

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0  2  0  0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
  1 28  1  1
 25 29  1  1
 26 30  1  6
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020037

> <Synonyms>
LMST03020037

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020037

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)[C@@H]1CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27685

> <Molecular_Formula>
C26H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.29266

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0  1  0  0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
  1 28  1  1
 25 29  1  6
 26 30  1  1
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020038

> <Synonyms>
LMST03020038

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020038

> <Canonical_Smiles>
C[C@H](CC[C@H](O)[C@H]1CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27686

> <Molecular_Formula>
C26H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.29266

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 O   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4598    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
 25 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020039

> <Synonyms>
LMST03020039

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020039

> <Canonical_Smiles>
C[C@H](OCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27687

> <Molecular_Formula>
C26H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.287575

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.4666    5.4234    0.0000 C   0  0
    5.7333    5.0000    0.0000 O   0  0
    5.0000    5.4234    0.0000 C   0  0
    5.0000    6.2702    0.0000 C   0  0
    5.7333    6.6935    0.0000 C   0  0
    5.7333    7.5769    0.0000 C   0  0
    6.4410    7.9856    0.0000 C   0  0
    6.4410    8.8026    0.0000 C   0  0
    5.7333    9.2113    0.0000 C   0  0
    6.4666    6.2702    0.0000 C   0  0
    5.7333   10.0283    0.0000 C   0  0
    6.4410   10.4369    0.0000 C   0  0
    7.1485   10.0283    0.0000 C   0  0  1  0  0  0
    7.1485    9.2113    0.0000 C   0  0  1  0  0  0
    8.5638    9.2113    0.0000 C   0  0
    8.5638   10.0283    0.0000 C   0  0
    7.8563   10.4369    0.0000 C   0  0  2  0  0  0
    7.1485   10.6616    0.0000 C   0  0
    7.0872    6.6285    0.0000 C   0  0
    7.8563   11.2540    0.0000 C   0  0  1  0  0  0
    8.5638   11.6625    0.0000 C   0  0
    7.0670   11.4655    0.0000 C   0  0
    9.2714   11.2540    0.0000 C   0  0
    9.9790   11.6625    0.0000 C   0  0
   10.6866   11.2540    0.0000 C   0  0
   11.3942   11.6625    0.0000 C   0  0
   10.6866   10.4370    0.0000 C   0  0
   11.3942   10.8455    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 17 20  1  0
 21 20  1  0
 20 22  1  6
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 25 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020040

> <Synonyms>
LMST03020040

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020040

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCOCC3=C)\CCC[C@]12C

> <MMDid>
27688

> <Molecular_Formula>
C26H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    6.4670    5.4235    0.0000 C   0  0  1  0  0  0
    5.7335    5.0000    0.0000 C   0  0
    5.0000    5.4235    0.0000 S   0  0
    5.0000    6.2705    0.0000 C   0  0
    5.7335    6.6940    0.0000 C   0  0
    5.7335    7.5777    0.0000 C   0  0
    6.4414    7.9864    0.0000 C   0  0
    6.4414    8.8037    0.0000 C   0  0
    5.7335    9.2125    0.0000 C   0  0
    6.4670    6.2705    0.0000 C   0  0
    5.7335   10.0298    0.0000 C   0  0
    6.4414   10.4385    0.0000 C   0  0
    7.1491   10.0298    0.0000 C   0  0  1  0  0  0
    7.1491    9.2125    0.0000 C   0  0  1  0  0  0
    8.5648    9.2125    0.0000 C   0  0
    8.5648   10.0298    0.0000 C   0  0
    7.8571   10.4385    0.0000 C   0  0  2  0  0  0
    7.1491   10.6632    0.0000 C   0  0
    7.0878    6.6289    0.0000 C   0  0
    7.8571   11.2558    0.0000 C   0  0  1  0  0  0
    8.5648   11.6644    0.0000 C   0  0
    7.0676   11.4673    0.0000 C   0  0
    9.2726   11.2558    0.0000 C   0  0
    9.9804   11.6644    0.0000 C   0  0
   10.6882   11.2558    0.0000 C   0  0
   11.3960   11.6644    0.0000 C   0  0
   10.6882   10.4385    0.0000 C   0  0
    7.1748    5.0149    0.0000 O   0  0
   11.3960   10.8471    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 17 20  1  0
 21 20  1  0
 20 22  1  6
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020041

> <Synonyms>
LMST03020041

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020041

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CSC[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27689

> <Molecular_Formula>
C26H42O2S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.290551

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    6.4670    5.4235    0.0000 C   0  0  2  0  0  0
    5.7335    5.0000    0.0000 C   0  0
    5.0000    5.4235    0.0000 S   0  0
    5.0000    6.2705    0.0000 C   0  0
    5.7335    6.6940    0.0000 C   0  0
    5.7335    7.5777    0.0000 C   0  0
    6.4414    7.9864    0.0000 C   0  0
    6.4414    8.8037    0.0000 C   0  0
    5.7335    9.2125    0.0000 C   0  0
    6.4670    6.2705    0.0000 C   0  0
    5.7335   10.0298    0.0000 C   0  0
    6.4414   10.4385    0.0000 C   0  0
    7.1491   10.0298    0.0000 C   0  0  1  0  0  0
    7.1491    9.2125    0.0000 C   0  0  1  0  0  0
    8.5648    9.2125    0.0000 C   0  0
    8.5648   10.0298    0.0000 C   0  0
    7.8571   10.4385    0.0000 C   0  0  2  0  0  0
    7.1491   10.6632    0.0000 C   0  0
    7.0878    6.6289    0.0000 C   0  0
    7.8571   11.2558    0.0000 C   0  0  1  0  0  0
    8.5648   11.6644    0.0000 C   0  0
    7.0676   11.4673    0.0000 C   0  0
    9.2726   11.2558    0.0000 C   0  0
    9.9804   11.6644    0.0000 C   0  0
   10.6882   11.2558    0.0000 C   0  0
   11.3960   11.6644    0.0000 C   0  0
   10.6882   10.4385    0.0000 C   0  0
    7.1748    5.0149    0.0000 O   0  0
   11.3960   10.8471    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 17 20  1  0
 21 20  1  0
 20 22  1  6
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  6
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020042

> <Synonyms>
LMST03020042

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020042

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CSC[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27690

> <Molecular_Formula>
C26H42O2S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.290551

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 S   0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4191    0.0000 C   0  0
   12.0784   10.8262    0.0000 O   0  0
    5.0000    6.6731    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 24 27  1  0
  4 28  2  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020043

> <Synonyms>
LMST03020043

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020043

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/CSC[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27691

> <Molecular_Formula>
C26H42O2S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.290551

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0  1  0  0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9972    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2007    9.2276    0.0000 C   0  0
    9.2007   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6836    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 O   0  0
    7.6980   11.4905    0.0000 C   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6883    0.0000 C   0  0
   11.3316   11.2782    0.0000 C   0  0
   12.0420   11.6883    0.0000 C   0  0
   11.3316   10.4581    0.0000 C   0  0
    7.8056    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020044

> <Synonyms>
LMST03020044

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020044

> <Canonical_Smiles>
CC(C)CCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27692

> <Molecular_Formula>
C26H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.313395

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9971    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2006    9.2276    0.0000 C   0  0
    9.2006   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6835    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 C   0  0
    7.6980   11.4905    0.0000 C   0  0
    9.9109   11.2782    0.0000 O   0  0
   10.6213   11.6883    0.0000 C   0  0
   11.3316   11.2782    0.0000 C   0  0
   12.0419   11.6883    0.0000 C   0  0
   11.3316   10.4580    0.0000 C   0  0
   12.0419   10.8681    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020045

> <Synonyms>
LMST03020045

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020045

> <Canonical_Smiles>
C[C@H](COCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27693

> <Molecular_Formula>
C26H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.313395

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0  1  0  0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9972    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2007    9.2276    0.0000 C   0  0
    9.2007   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6836    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 C   0  0
    7.6980   11.4906    0.0000 C   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6883    0.0000 C   0  0
   11.3316   11.2782    0.0000 C   0  0
    7.8056    5.0149    0.0000 O   0  0
   10.6213   12.5085    0.0000 C   0  0
   11.3316   12.0985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
  1 27  1  1
 25 28  1  0
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020046

> <Synonyms>
LMST03020046

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020046

> <Canonical_Smiles>
C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27694

> <Molecular_Formula>
C26H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.313395

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.8457    5.0000    0.0000 C   0  0
    8.5573    5.4109    0.0000 C   0  0
    8.5573    6.2324    0.0000 C   0  0
    7.8457    6.6432    0.0000 C   0  0
    7.8457    7.4647    0.0000 C   0  0
    8.5573    7.8756    0.0000 C   0  0
    9.2687    7.4647    0.0000 C   0  0  1  0  0  0
    9.2687    6.6432    0.0000 C   0  0  1  0  0  0
   10.6917    6.6432    0.0000 C   0  0
   10.6917    7.4647    0.0000 C   0  0
    9.9802    7.8756    0.0000 C   0  0  2  0  0  0
    9.2687    8.1015    0.0000 C   0  0
    9.9802    8.6971    0.0000 C   0  0  1  0  0  0
   10.6917    9.1078    0.0000 C   0  0
   11.4032    8.6971    0.0000 C   0  0
   12.1146    9.1078    0.0000 C   0  0
   12.8261    8.6971    0.0000 C   0  0
   13.5375    9.1078    0.0000 C   0  0
   12.8261    7.8756    0.0000 C   0  0
    9.1868    8.9097    0.0000 C   0  0
    7.1343    5.4108    0.0000 C   0  0
    7.1343    6.2323    0.0000 C   0  0
    6.4229    6.6430    0.0000 C   0  0  2  0  0  0
    5.7114    6.2323    0.0000 C   0  0
    5.7114    5.4108    0.0000 C   0  0  1  0  0  0
    6.4229    5.0000    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   13.5375    8.2863    0.0000 O   0  0
    6.4229    7.4645    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
  3  8  1  0
  7 11  1  0
  7 12  1  1
 11 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 17 19  1  0
 13 20  1  6
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 17 28  1  0
 23 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020047

> <Synonyms>
LMST03020047

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020047

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C[C@@H](O)C[C@H](O)C3

> <MMDid>
27695

> <Molecular_Formula>
C26H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.313395

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0950    5.4250    0.0000 C   0  0  1  0  0  0
    6.3589    5.0000    0.0000 C   0  0
    5.6228    5.4250    0.0000 C   0  0  1  0  0  0
    5.6228    6.2749    0.0000 C   0  0
    6.3589    6.6998    0.0000 C   0  0
    6.3589    7.5865    0.0000 C   0  0
    7.0692    7.9966    0.0000 C   0  0
    7.0692    8.8167    0.0000 C   0  0
    6.3589    9.2269    0.0000 C   0  0
    7.0950    6.2749    0.0000 C   0  0
    6.3589   10.0469    0.0000 C   0  0
    7.0692   10.4570    0.0000 C   0  0
    7.7793   10.0469    0.0000 C   0  0  1  0  0  0
    7.7793    9.2269    0.0000 C   0  0  1  0  0  0
    9.1999    9.2269    0.0000 C   0  0
    9.1999   10.0469    0.0000 C   0  0
    8.4897   10.4570    0.0000 C   0  0  2  0  0  0
    7.7793   10.6826    0.0000 C   0  0
    7.7178    6.6345    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4897   11.2771    0.0000 C   0  0
    9.1999   11.6872    0.0000 C   0  0
    9.9100   11.2771    0.0000 C   0  0
   10.6203   11.6872    0.0000 C   0  0
   11.3305   11.2771    0.0000 C   0  0
   12.0407   11.6872    0.0000 C   0  0
   11.3305   10.4571    0.0000 C   0  0
    7.8051    5.0149    0.0000 O   0  0
   12.0407   10.8671    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020048

> <Synonyms>
LMST03020048

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020048

> <Canonical_Smiles>
CC(C)(O)CCCC[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27696

> <Molecular_Formula>
C26H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1754    5.4236    0.0000 C   0  0  1  0  0  0
    6.4416    5.0000    0.0000 C   0  0
    5.7079    5.4236    0.0000 S   0  0
    5.7079    6.2709    0.0000 C   0  0
    6.4416    6.6945    0.0000 C   0  0
    6.4416    7.5784    0.0000 C   0  0
    7.1497    7.9872    0.0000 C   0  0
    7.1497    8.8047    0.0000 C   0  0
    6.4416    9.2136    0.0000 C   0  0
    7.1754    6.2709    0.0000 C   0  0
    6.4416   10.0311    0.0000 C   0  0
    7.1497   10.4399    0.0000 C   0  0
    7.8576   10.0311    0.0000 C   0  0  1  0  0  0
    7.8576    9.2136    0.0000 C   0  0  1  0  0  0
    9.2737    9.2136    0.0000 C   0  0
    9.2737   10.0311    0.0000 C   0  0
    8.5657   10.4399    0.0000 C   0  0  2  0  0  0
    7.8576   10.6647    0.0000 C   0  0
    7.7963    6.6293    0.0000 C   0  0
    8.5657   11.2574    0.0000 C   0  0  1  0  0  0
    9.2737   11.6662    0.0000 C   0  0
    7.7761   11.4690    0.0000 C   0  0
    9.9817   11.2574    0.0000 C   0  0
   10.6897   11.6662    0.0000 C   0  0
   11.3976   11.2574    0.0000 C   0  0
   12.1056   11.6662    0.0000 C   0  0
   11.3976   10.4400    0.0000 C   0  0
    7.8833    5.0149    0.0000 O   0  0
   12.1056   10.8487    0.0000 O   0  0
    5.0000    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 17 20  1  0
 21 20  1  0
 20 22  1  6
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
 25 29  1  0
  3 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020049

> <Synonyms>
LMST03020049

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020049

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CS(O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27697

> <Molecular_Formula>
C26H43O3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.293291

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4223    0.0000 S   0  3
    6.4366    5.0000    0.0000 C   0  0
    5.7055    5.4223    0.0000 C   0  0  1  0  0  0
    5.7055    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0137    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0137    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0137    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6431    0.0000 C   0  0
    7.7664   11.4465    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6431    0.0000 C   0  0
   11.3753   11.2357    0.0000 C   0  0
   12.0810   11.6431    0.0000 C   0  0
   11.3753   10.4211    0.0000 C   0  0
   12.0810   10.8284    0.0000 O   0  0
    5.0000    6.6737    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    5.0148    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 24 27  1  0
  4 28  2  0
  3 29  1  6
  1 30  1  1
M  CHG  2   1   1  30  -1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020051

> <Synonyms>
LMST03020051

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020051

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[S+]([O-])C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27698

> <Molecular_Formula>
C26H42O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.285466

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 S   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020053

> <Synonyms>
LMST03020053

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020053

> <Canonical_Smiles>
C[C@H](SCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27699

> <Molecular_Formula>
C26H42O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.285466

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  2  0  0  0
    9.2013   11.6894    0.0000 S   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020054

> <Synonyms>
LMST03020054

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020054

> <Canonical_Smiles>
C[C@@H](SCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27700

> <Molecular_Formula>
C26H42O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.285466

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 S   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020055

> <Synonyms>
LMST03020055

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020055

> <Canonical_Smiles>
C[C@H](CSCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27701

> <Molecular_Formula>
C26H42O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.285466

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9977    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2014    9.2283    0.0000 C   0  0
    9.2014   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6895    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6895    0.0000 C   0  0  1  0  0  0
   11.3327   11.2793    0.0000 C   0  0
   12.0431   11.6895    0.0000 C   0  0
   11.3327   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   10.6222   12.5098    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 25 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020056

> <Synonyms>
LMST03020056

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020056

> <Canonical_Smiles>
CC(C)[C@@H](O)CO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27702

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9977    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2014    9.2283    0.0000 C   0  0
    9.2014   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  2  0  0  0
    9.2013   11.6895    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6895    0.0000 C   0  0  1  0  0  0
   11.3327   11.2793    0.0000 C   0  0
   12.0431   11.6895    0.0000 C   0  0
   11.3327   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   10.6222   12.5098    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 25 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020057

> <Synonyms>
LMST03020057

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020057

> <Canonical_Smiles>
CC(C)[C@@H](O)CO[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27703

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9977    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2014    9.2283    0.0000 C   0  0
    9.2014   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6895    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6895    0.0000 C   0  0  2  0  0  0
   11.3327   11.2793    0.0000 C   0  0
   12.0431   11.6895    0.0000 C   0  0
   11.3327   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   10.6222   12.5098    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 25 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020058

> <Synonyms>
LMST03020058

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020058

> <Canonical_Smiles>
CC(C)[C@H](O)CO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27704

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9977    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2014    9.2283    0.0000 C   0  0
    9.2014   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  2  0  0  0
    9.2013   11.6895    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6895    0.0000 C   0  0  2  0  0  0
   11.3327   11.2793    0.0000 C   0  0
   12.0431   11.6895    0.0000 C   0  0
   11.3327   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   10.6222   12.5098    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 25 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020059

> <Synonyms>
LMST03020059

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020059

> <Canonical_Smiles>
CC(C)[C@H](O)CO[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27705

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020060

> <Synonyms>
LMST03020060

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020060

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27706

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  2  0  0  0
    9.2013   11.6894    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020061

> <Synonyms>
LMST03020061

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020061

> <Canonical_Smiles>
C[C@@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27707

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  2  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 O   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  6
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020062

> <Synonyms>
LMST03020062

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020062

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27708

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 O   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020063

> <Synonyms>
LMST03020063

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020063

> <Canonical_Smiles>
C[C@H](COCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27709

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0  1  0  0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9972    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2007    9.2276    0.0000 C   0  0
    9.2007   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6836    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6884    0.0000 C   0  0
    8.4903   12.0985    0.0000 C   0  0
    7.6980   11.4906    0.0000 O   0  0
    9.9109   11.2782    0.0000 C   0  0
   10.6213   11.6884    0.0000 C   0  0
   11.3316   11.2782    0.0000 C   0  0
    7.8056    5.0149    0.0000 O   0  0
   10.6213   12.5085    0.0000 C   0  0
   11.3316   12.0985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 21 24  1  1
 25 22  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
 26 29  1  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020064

> <Synonyms>
LMST03020064

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020064

> <Canonical_Smiles>
CC(C)(O)CC[C@](C)(O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27710

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 O   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4598    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
 25 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020065

> <Synonyms>
LMST03020065

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020065

> <Canonical_Smiles>
C[C@H](OC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27711

> <Molecular_Formula>
C26H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.303225

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 O   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4598    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
 25 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020066

> <Synonyms>
LMST03020066

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020066

> <Canonical_Smiles>
C[C@H](OC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27712

> <Molecular_Formula>
C26H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.303225

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 O   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0  1  0  0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4598    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
   12.8647   11.6905    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  1
  1 29  1  1
 26 30  1  6
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020067

> <Synonyms>
LMST03020067

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020067

> <Canonical_Smiles>
C[C@H](OCC[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27713

> <Molecular_Formula>
C26H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.303225

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 O   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0  2  0  0  0
   12.0442   11.6905    0.0000 C   0  0
   11.3336   10.4598    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
   12.8647   11.6905    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  6
  1 29  1  1
 26 30  1  1
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020068

> <Synonyms>
LMST03020068

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020068

> <Canonical_Smiles>
C[C@H](OCC[C@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27714

> <Molecular_Formula>
C26H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.303225

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.0949    5.4250    0.0000 C   0  0
    6.3589    5.0000    0.0000 C   0  0
    5.6228    5.4250    0.0000 C   0  0  1  0  0  0
    5.6228    6.2749    0.0000 C   0  0
    6.3589    6.6998    0.0000 C   0  0
    6.3589    7.5865    0.0000 C   0  0
    7.0692    7.9966    0.0000 C   0  0
    7.0692    8.8167    0.0000 C   0  0
    6.3589    9.2269    0.0000 C   0  0
    7.0949    6.2749    0.0000 C   0  0
    6.3589   10.0469    0.0000 C   0  0
    7.0692   10.4570    0.0000 C   0  0
    7.7793   10.0469    0.0000 C   0  0  1  0  0  0
    7.7793    9.2269    0.0000 C   0  0  1  0  0  0
    9.1999    9.2269    0.0000 C   0  0
    9.1999   10.0469    0.0000 C   0  0
    8.4897   10.4570    0.0000 C   0  0  2  0  0  0
    7.7793   10.6826    0.0000 C   0  0
    7.7178    6.6345    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4897   11.2771    0.0000 C   0  0  1  0  0  0
    9.1999   11.6871    0.0000 C   0  0
    7.6975   11.4894    0.0000 C   0  0
    9.9100   11.2771    0.0000 C   0  0
   10.6203   11.6871    0.0000 C   0  0
   11.3305   11.2771    0.0000 N   0  0
   12.0407   11.6871    0.0000 C   0  0
   11.3305   10.4571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020069

> <Synonyms>
LMST03020069

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020069

> <Canonical_Smiles>
C[C@H](CCCN(C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27715

> <Molecular_Formula>
C26H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.334464

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 N   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020070

> <Synonyms>
LMST03020070

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020070

> <Canonical_Smiles>
C[C@H](CNCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27716

> <Molecular_Formula>
C26H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.324294

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5873    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 P   0  0
   12.0431   11.6894    0.0000 C   0  0
   11.3326   10.4590    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.0431   10.8691    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020071

> <Synonyms>
LMST03020071

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020071

> <Canonical_Smiles>
C[C@H](CCCP(=O)(C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27717

> <Molecular_Formula>
C26H43O3P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.294982

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 P   0  0
   12.0442   11.6905    0.0000 O   0  0
   11.3336   10.4598    0.0000 O   0  0
   12.0442   10.8700    0.0000 O   0  0
   12.0442   10.0496    0.0000 C   0  0
   12.7547   11.2802    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  2  0
 28 30  1  0
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020072

> <Synonyms>
LMST03020072

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020072

> <Canonical_Smiles>
COP(=O)(CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C)OC

> <MMDid>
27718

> <Molecular_Formula>
C26H43O4P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.289897

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7196    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  1  0  0  0
    9.2026   11.6915    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
    9.9132   11.2812    0.0000 C   0  0
   10.6239   11.6915    0.0000 C   0  0
   11.3346   11.2812    0.0000 P   0  0
   12.0453   11.6915    0.0000 O   0  0
   11.3346   10.4606    0.0000 O   0  0
   12.0453   10.8709    0.0000 O   0  0
   12.0453   10.0503    0.0000 C   0  0
   12.7559   11.2812    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  2  0
 28 30  1  0
 27 31  1  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020073

> <Synonyms>
LMST03020073

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020073

> <Canonical_Smiles>
COP(=O)(CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)OC

> <MMDid>
27719

> <Molecular_Formula>
C26H43O5P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.284812

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0878    5.4235    0.0000 C   0  0  1  0  0  0
    6.3542    5.0000    0.0000 C   0  0
    5.6207    5.4235    0.0000 C   0  0  1  0  0  0
    5.6207    6.2705    0.0000 C   0  0
    6.3542    6.6940    0.0000 C   0  0
    6.3542    7.5777    0.0000 C   0  0
    7.0621    7.9864    0.0000 C   0  0
    7.0621    8.8037    0.0000 C   0  0
    6.3542    9.2125    0.0000 C   0  0
    7.0878    6.2705    0.0000 C   0  0
    6.3542   10.0297    0.0000 C   0  0
    7.0621   10.4384    0.0000 C   0  0
    7.7698   10.0297    0.0000 C   0  0  1  0  0  0
    7.7698    9.2125    0.0000 C   0  0  1  0  0  0
    9.1856    9.2125    0.0000 C   0  0
    9.1856   10.0297    0.0000 C   0  0
    8.4778   10.4384    0.0000 C   0  0  2  0  0  0
    7.7698   10.6632    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4778   11.2557    0.0000 C   0  0  1  0  0  0
    9.1855   11.6644    0.0000 C   0  0
    7.6883   11.4673    0.0000 C   0  0
    9.8933   11.2557    0.0000 C   0  0
   10.6011   11.6644    0.0000 C   0  0
   11.3089   11.2557    0.0000 C   0  0
   12.0167   11.6644    0.0000 C   0  0
   11.3089   10.4385    0.0000 C   0  0
    7.7955    5.0149    0.0000 O   0  0
   12.0167   10.8471    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020074

> <Synonyms>
LMST03020074

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020074

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
27720

> <Molecular_Formula>
C26H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.329045

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    7.0995    5.4109    0.0000 C   0  0
    5.6242    5.4109    0.0000 C   0  0
    5.6242    6.2627    0.0000 C   0  0
    6.3619    6.6885    0.0000 C   0  0
    6.3619    7.5772    0.0000 C   0  0
    7.0737    7.9882    0.0000 C   0  0
    7.0737    8.8101    0.0000 C   0  0
    6.3619    9.2212    0.0000 C   0  0
    7.0995    6.2627    0.0000 C   0  0
    6.3619   10.0430    0.0000 C   0  0
    7.0737   10.4540    0.0000 C   0  0
    7.7854   10.0430    0.0000 C   0  0  1  0  0  0
    7.7854    9.2212    0.0000 C   0  0  1  0  0  0
    9.2091    9.2212    0.0000 C   0  0
    9.2091   10.0430    0.0000 C   0  0
    8.4973   10.4540    0.0000 C   0  0  2  0  0  0
    7.7854   10.6801    0.0000 C   0  0
    7.7238    6.6231    0.0000 C   0  0
    5.0000    5.0505    0.0000 O   0  0
    8.4973   11.2759    0.0000 C   0  0  1  0  0  0
    9.2091   11.6869    0.0000 C   0  0
    7.7035   11.4887    0.0000 C   0  0
    9.9208   11.2759    0.0000 C   0  0
   10.6326   11.6869    0.0000 C   0  0
   11.3444   11.2759    0.0000 C   0  0
   12.0562   11.6869    0.0000 C   0  0
   11.3444   10.4541    0.0000 C   0  0
    7.8112    5.0000    0.0000 O   0  0
   12.0562   10.8650    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  4  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
  9 18  2  0
  2 19  1  0
 16 20  1  0
 21 20  1  0
 20 22  1  6
 23 21  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
  1 28  1  0
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020075

> <Synonyms>
LMST03020075

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020075

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C(\CCO)/C(=C)CO)\CCC[C@]12C

> <MMDid>
27721

> <Molecular_Formula>
C26H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.329045

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0844    5.4228    0.0000 C   0  0  1  0  0  0
    6.3520    5.0000    0.0000 C   0  0
    5.6197    5.4228    0.0000 C   0  0  1  0  0  0
    5.6197    6.2684    0.0000 C   0  0
    6.3520    6.6912    0.0000 C   0  0
    6.3520    7.5734    0.0000 C   0  0
    7.0587    7.9815    0.0000 C   0  0
    7.0587    8.7975    0.0000 C   0  0
    6.3520    9.2056    0.0000 C   0  0
    7.0844    6.2684    0.0000 C   0  0
    6.3520   10.0215    0.0000 C   0  0
    7.0587   10.4295    0.0000 C   0  0
    7.7653   10.0215    0.0000 C   0  0  1  0  0  0
    7.7653    9.2056    0.0000 C   0  0  1  0  0  0
    9.1787    9.2056    0.0000 C   0  0
    9.1787   10.0215    0.0000 C   0  0
    8.4721   10.4295    0.0000 C   0  0
    7.7653   10.6539    0.0000 C   0  0
    5.0000    5.0650    0.0000 O   0  0
    8.4721   11.2455    0.0000 C   0  0  1  0  0  0
    9.1787   11.6535    0.0000 C   0  0
    7.6839   11.4567    0.0000 C   0  0
    7.7909    5.0149    0.0000 F   0  0
    9.9946   11.6535    0.0000 C   0  0
   10.8106   11.6535    0.0000 C   0  0
   11.6265   11.6535    0.0000 C   0  0
   12.3331   12.0614    0.0000 C   0  0
   11.6265   10.8375    0.0000 C   0  0
   12.3331   11.2455    0.0000 O   0  0
    7.7909    6.6764    0.0000 C   0  0
   12.3331   10.4295    0.0000 F   0  0
   10.9199   10.4295    0.0000 F   0  0
   11.6265   10.0216    0.0000 F   0  0
   13.0398   11.6535    0.0000 F   0  0
   12.3331   12.8774    0.0000 F   0  0
   13.0398   12.4694    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
  1 23  1  1
 21 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 10 30  2  0
 28 31  1  0
 28 32  1  0
 28 33  1  0
 27 34  1  0
 27 35  1  0
 27 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020076

> <Synonyms>
LMST03020076

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020076

> <Canonical_Smiles>
C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](F)C3=C)\CCC[C@]12C

> <MMDid>
27722

> <Molecular_Formula>
C27H31F7O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.2212274

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0838    5.4227    0.0000 C   0  0
    6.3516    5.0000    0.0000 C   0  0
    5.6195    5.4227    0.0000 C   0  0  1  0  0  0
    5.6195    6.2681    0.0000 C   0  0
    6.3516    6.6907    0.0000 C   0  0
    6.3516    7.5727    0.0000 C   0  0
    7.0582    7.9807    0.0000 C   0  0
    7.0582    8.7964    0.0000 C   0  0
    6.3516    9.2044    0.0000 C   0  0
    7.0838    6.2681    0.0000 C   0  0
    6.3516   10.0201    0.0000 C   0  0
    7.0582   10.4280    0.0000 C   0  0
    7.7645   10.0201    0.0000 C   0  0  1  0  0  0
    7.7645    9.2044    0.0000 C   0  0  1  0  0  0
    9.1776    9.2044    0.0000 C   0  0
    9.1776   10.0201    0.0000 C   0  0
    8.4711   10.4280    0.0000 C   0  0
    7.7645   10.6523    0.0000 C   0  0
    5.0000    5.0650    0.0000 O   0  0
    8.4711   11.2437    0.0000 C   0  0  1  0  0  0
    9.1775   11.6516    0.0000 C   0  0
    7.6832   11.4549    0.0000 C   0  0
    9.9932   11.6516    0.0000 C   0  0
   10.8089   11.6516    0.0000 C   0  0
   11.6246   11.6516    0.0000 C   0  0
   12.3311   12.0594    0.0000 C   0  0
   11.6246   10.8359    0.0000 C   0  0
   12.3311   11.2437    0.0000 O   0  0
    7.7902    6.6759    0.0000 C   0  0
   12.3311   10.4280    0.0000 F   0  0
   10.9182   10.4280    0.0000 F   0  0
   11.6246   10.0201    0.0000 F   0  0
   13.0375   11.6516    0.0000 F   0  0
   12.3311   12.8751    0.0000 F   0  0
   13.0375   12.4673    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 10 29  2  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 26 33  1  0
 26 34  1  0
 26 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020077

> <Synonyms>
LMST03020077

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020077

> <Canonical_Smiles>
C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27723

> <Molecular_Formula>
C27H32F6O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.2306492

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0844    5.4228    0.0000 C   0  0  1  0  0  0
    6.3520    5.0000    0.0000 C   0  0
    5.6197    5.4228    0.0000 C   0  0  1  0  0  0
    5.6197    6.2684    0.0000 C   0  0
    6.3520    6.6912    0.0000 C   0  0
    6.3520    7.5734    0.0000 C   0  0
    7.0587    7.9815    0.0000 C   0  0
    7.0587    8.7975    0.0000 C   0  0
    6.3520    9.2055    0.0000 C   0  0
    7.0844    6.2684    0.0000 C   0  0
    6.3520   10.0215    0.0000 C   0  0
    7.0587   10.4295    0.0000 C   0  0
    7.7653   10.0215    0.0000 C   0  0  1  0  0  0
    7.7653    9.2055    0.0000 C   0  0  1  0  0  0
    9.1787    9.2055    0.0000 C   0  0
    9.1787   10.0215    0.0000 C   0  0
    8.4721   10.4295    0.0000 C   0  0
    7.7653   10.6539    0.0000 C   0  0
    5.0000    5.0650    0.0000 O   0  0
    8.4721   11.2455    0.0000 C   0  0  1  0  0  0
    9.1787   11.6534    0.0000 C   0  0
    7.6839   11.4567    0.0000 C   0  0
    9.9946   11.6534    0.0000 C   0  0
   10.8106   11.6534    0.0000 C   0  0
   11.6265   11.6534    0.0000 C   0  0
   12.3331   12.0614    0.0000 C   0  0
   11.6265   10.8375    0.0000 C   0  0
   12.3331   11.2455    0.0000 O   0  0
    7.7909    6.6764    0.0000 C   0  0
   12.3331   10.4295    0.0000 F   0  0
   10.9199   10.4295    0.0000 F   0  0
   11.6265   10.0215    0.0000 F   0  0
   13.0398   11.6534    0.0000 F   0  0
   12.3331   12.8774    0.0000 F   0  0
   13.0398   12.4694    0.0000 F   0  0
    7.7910    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 10 29  2  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 26 33  1  0
 26 34  1  0
 26 35  1  0
  1 36  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020078

> <Synonyms>
LMST03020078

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020078

> <Canonical_Smiles>
C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27724

> <Molecular_Formula>
C27H32F6O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.2255642

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0844    5.4228    0.0000 C   0  0
    6.3520    5.0000    0.0000 C   0  0
    5.6197    5.4228    0.0000 C   0  0  1  0  0  0
    5.6197    6.2684    0.0000 C   0  0
    6.3520    6.6912    0.0000 C   0  0
    6.3520    7.5734    0.0000 C   0  0
    7.0587    7.9815    0.0000 C   0  0
    7.0587    8.7975    0.0000 C   0  0
    6.3520    9.2056    0.0000 C   0  0
    7.0844    6.2684    0.0000 C   0  0
    6.3520   10.0215    0.0000 C   0  0
    7.0587   10.4295    0.0000 C   0  0
    7.7653   10.0215    0.0000 C   0  0  1  0  0  0
    7.7653    9.2056    0.0000 C   0  0  1  0  0  0
    9.1787    9.2056    0.0000 C   0  0
    9.1787   10.0215    0.0000 C   0  0
    8.4721   10.4295    0.0000 C   0  0  2  0  0  0
    7.7653   10.6539    0.0000 C   0  0
    5.0000    5.0650    0.0000 O   0  0
    8.4721   11.2455    0.0000 C   0  0  1  0  0  0
    9.1787   11.6534    0.0000 C   0  0
    7.6839   11.4567    0.0000 C   0  0
    9.9946   11.6534    0.0000 C   0  0
   10.8106   11.6534    0.0000 C   0  0
   11.6265   11.6534    0.0000 C   0  0
   12.3331   12.0614    0.0000 C   0  0
   11.6265   10.8375    0.0000 C   0  0
   12.3331   11.2455    0.0000 O   0  0
    7.7909    6.6764    0.0000 C   0  0
   12.3331   10.4295    0.0000 F   0  0
   10.9199   10.4295    0.0000 F   0  0
   11.6265   10.0216    0.0000 F   0  0
   13.0398   11.6534    0.0000 F   0  0
   12.3331   12.8774    0.0000 F   0  0
   13.0398   12.4694    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 10 29  2  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 26 33  1  0
 26 34  1  0
 26 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020079

> <Synonyms>
LMST03020079

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020079

> <Canonical_Smiles>
C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27725

> <Molecular_Formula>
C27H34F6O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.2462992

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0849    5.4229    0.0000 C   0  0  1  0  0  0
    6.3524    5.0000    0.0000 C   0  0
    5.6199    5.4229    0.0000 C   0  0  1  0  0  0
    5.6199    6.2688    0.0000 C   0  0
    6.3524    6.6917    0.0000 C   0  0
    6.3524    7.5741    0.0000 C   0  0
    7.0593    7.9823    0.0000 C   0  0
    7.0593    8.7985    0.0000 C   0  0
    6.3524    9.2067    0.0000 C   0  0
    7.0849    6.2688    0.0000 C   0  0
    6.3524   10.0228    0.0000 C   0  0
    7.0593   10.4310    0.0000 C   0  0
    7.7660   10.0228    0.0000 C   0  0  1  0  0  0
    7.7660    9.2067    0.0000 C   0  0  1  0  0  0
    9.1799    9.2067    0.0000 C   0  0
    9.1799   10.0228    0.0000 C   0  0
    8.4730   10.4310    0.0000 C   0  0  2  0  0  0
    7.7660   10.6554    0.0000 C   0  0
    5.0000    5.0650    0.0000 O   0  0
    8.4730   11.2471    0.0000 C   0  0  1  0  0  0
    9.1798   11.6552    0.0000 C   0  0
    7.6846   11.4584    0.0000 C   0  0
    9.9960   11.6552    0.0000 C   0  0
   10.8121   11.6552    0.0000 C   0  0
   11.6283   11.6552    0.0000 C   0  0
   12.3351   12.0633    0.0000 C   0  0
   11.6283   10.8391    0.0000 C   0  0
   12.3351   11.2471    0.0000 O   0  0
    7.7917    6.6768    0.0000 C   0  0
   12.3351   10.4310    0.0000 F   0  0
   10.9215   10.4310    0.0000 F   0  0
   11.6283   10.0229    0.0000 F   0  0
   13.0419   11.6552    0.0000 F   0  0
   12.3351   12.8795    0.0000 F   0  0
   13.0419   12.4714    0.0000 F   0  0
    7.7917    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 10 29  2  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 26 33  1  0
 26 34  1  0
 26 35  1  0
  1 36  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020080

> <Synonyms>
LMST03020080

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020080

> <Canonical_Smiles>
C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27726

> <Molecular_Formula>
C27H34F6O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.2412142

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0523    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0523    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0523    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  1  0  0  0
    9.2043   11.6942    0.0000 C   0  0
    7.7004   11.4962    0.0000 C   0  0
    9.9153   11.2837    0.0000 C   0  0
   10.6262   11.6942    0.0000 C   0  0
   11.3372   11.2837    0.0000 C   0  0
   12.0481   11.6942    0.0000 C   0  0
   11.3372   10.4628    0.0000 C   0  0
   12.0481   10.8733    0.0000 O   0  0
   12.7590   11.2838    0.0000 F   0  0
   12.0481   12.5151    0.0000 F   0  0
   12.7590   12.1047    0.0000 F   0  0
   12.0481   10.0524    0.0000 F   0  0
   10.6263   10.0524    0.0000 F   0  0
   11.3372    9.6419    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020081

> <Synonyms>
LMST03020081

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020081

> <Canonical_Smiles>
C[C@H](\C=C\CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27727

> <Molecular_Formula>
C27H36F6O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.2619492

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0002    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0529    0.0000 C   0  0
    7.0716   10.4635    0.0000 C   0  0
    7.7826   10.0529    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2049    9.2318    0.0000 C   0  0
    9.2049   10.0529    0.0000 C   0  0
    8.4938   10.4635    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4938   11.2845    0.0000 C   0  0  1  0  0  0
    9.2048   11.6950    0.0000 C   0  0
    7.7007   11.4970    0.0000 C   0  0
    9.9159   11.2845    0.0000 C   0  0
   10.6269   11.6950    0.0000 C   0  0
   11.3379   11.2845    0.0000 C   0  0
   12.0490   11.6950    0.0000 C   0  0
   11.3379   10.4635    0.0000 C   0  0
   12.0490   10.8740    0.0000 O   0  0
   12.7600   11.2846    0.0000 F   0  0
   12.0490   12.5160    0.0000 F   0  0
   12.7600   12.1055    0.0000 F   0  0
   12.0489   10.0531    0.0000 F   0  0
   10.6270   10.0531    0.0000 F   0  0
   11.3379    9.6425    0.0000 F   0  0
    7.8084    5.0150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
  1 36  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020082

> <Synonyms>
LMST03020082

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020082

> <Canonical_Smiles>
C[C@H](\C=C\CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27728

> <Molecular_Formula>
C27H36F6O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.2568642

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0002    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0529    0.0000 C   0  0
    7.0716   10.4635    0.0000 C   0  0
    7.7826   10.0529    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2049    9.2318    0.0000 C   0  0
    9.2049   10.0529    0.0000 C   0  0
    8.4938   10.4635    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4938   11.2845    0.0000 C   0  0  1  0  0  0
    9.2048   11.6950    0.0000 C   0  0
    7.7007   11.4970    0.0000 C   0  0
    9.9159   11.2845    0.0000 C   0  0
   10.6269   11.6950    0.0000 C   0  0
   11.3379   11.2845    0.0000 C   0  0
   12.0490   11.6950    0.0000 C   0  0
   11.3379   10.4635    0.0000 C   0  0
   12.0490   10.8740    0.0000 O   0  0
   12.7600   11.2846    0.0000 F   0  0
   12.0490   12.5160    0.0000 F   0  0
   12.7600   12.1055    0.0000 F   0  0
   12.0489   10.0531    0.0000 F   0  0
   10.6270   10.0531    0.0000 F   0  0
   11.3379    9.6425    0.0000 F   0  0
    7.8084    5.0150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  2  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
  1 36  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020083

> <Synonyms>
LMST03020083

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020083

> <Canonical_Smiles>
C[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27729

> <Molecular_Formula>
C27H36F6O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.2568642

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0804    5.4220    0.0000 C   0  0  1  0  0  0
    6.3494    5.0000    0.0000 C   0  0
    5.6185    5.4220    0.0000 C   0  0  1  0  0  0
    5.6185    6.2660    0.0000 C   0  0
    6.3494    6.6880    0.0000 C   0  0
    6.3494    7.5685    0.0000 C   0  0
    7.0548    7.9758    0.0000 C   0  0
    7.0548    8.7901    0.0000 C   0  0
    6.3494    9.1974    0.0000 C   0  0
    7.0804    6.2660    0.0000 C   0  0
    6.3494   10.0118    0.0000 C   0  0
    7.0548   10.4190    0.0000 C   0  0
    7.7600   10.0118    0.0000 C   0  0  1  0  0  0
    7.7600    9.1974    0.0000 C   0  0  1  0  0  0
    9.1707    9.1974    0.0000 C   0  0
    9.1707   10.0118    0.0000 C   0  0
    8.4654   10.4190    0.0000 C   0  0
    7.7600   10.6430    0.0000 C   0  0
    5.0000    5.0649    0.0000 O   0  0
    8.4654   11.2334    0.0000 C   0  0  1  0  0  0
    9.1706   11.6406    0.0000 C   0  0
    7.6788   11.4442    0.0000 C   0  0
    9.9850   11.6406    0.0000 C   0  0
   10.7994   11.6406    0.0000 C   0  0
   11.6137   11.6406    0.0000 C   0  0
   12.3190   12.0478    0.0000 C   0  0
   11.6137   10.8262    0.0000 C   0  0
   12.3190   11.2334    0.0000 O   0  0
    7.7855    6.6731    0.0000 C   0  0
    7.7855    5.0148    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 10 29  2  0
  1 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020084

> <Synonyms>
LMST03020084

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020084

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](F)C3=C)\CCC[C@]12C

> <MMDid>
27730

> <Molecular_Formula>
C27H37FO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.2777582

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0523    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0523    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2044    9.2313    0.0000 C   0  0
    9.2044   10.0523    0.0000 C   0  0
    8.4934   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6886    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4934   11.2838    0.0000 C   0  0  1  0  0  0
    9.2043   11.6942    0.0000 C   0  0
    7.7004   11.4963    0.0000 C   0  0
    9.9153   11.2838    0.0000 C   0  0
   10.6262   11.6942    0.0000 C   0  0
   11.3372   11.2838    0.0000 C   0  0
   12.0482   11.6942    0.0000 C   0  0
   11.3372   10.4629    0.0000 C   0  0
   12.7591   11.2838    0.0000 F   0  0
   12.0482   12.5151    0.0000 F   0  0
   12.7591   12.1047    0.0000 F   0  0
   12.0481   10.0525    0.0000 F   0  0
   10.6263   10.0525    0.0000 F   0  0
   11.3372    9.6419    0.0000 F   0  0
    7.8080    5.0150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  0
  1 35  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020085

> <Synonyms>
LMST03020085

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020085

> <Canonical_Smiles>
C[C@H](CCCC(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27731

> <Molecular_Formula>
C27H38F6O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.2775992

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0523    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0523    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0523    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  1  0  0  0
    9.2043   11.6942    0.0000 C   0  0
    7.7004   11.4962    0.0000 C   0  0
    9.9153   11.2837    0.0000 C   0  0
   10.6262   11.6942    0.0000 C   0  0
   11.3372   11.2837    0.0000 C   0  0
   12.0481   11.6942    0.0000 C   0  0
   11.3372   10.4628    0.0000 C   0  0
   12.7590   11.2838    0.0000 F   0  0
   12.0481   12.5151    0.0000 F   0  0
   12.7590   12.1047    0.0000 F   0  0
   12.0481   10.0524    0.0000 F   0  0
   10.6263   10.0524    0.0000 F   0  0
   11.3372    9.6419    0.0000 F   0  0
   12.0481   10.8733    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  0
 26 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020086

> <Synonyms>
LMST03020086

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020086

> <Canonical_Smiles>
C[C@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27732

> <Molecular_Formula>
C27H38F6O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.2775992

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    7.1690    5.4224    0.0000 C   0  0  1  0  0  0
    6.4374    5.0000    0.0000 C   0  0
    5.7058    5.4224    0.0000 C   0  0
    5.7058    6.2671    0.0000 C   0  0
    6.4374    6.6895    0.0000 C   0  0
    6.4374    7.5707    0.0000 C   0  0  3  0  0  0
    7.1433    7.9784    0.0000 C   0  0
    7.1433    8.7935    0.0000 C   0  0
    6.4374    9.2012    0.0000 C   0  0
    7.1690    6.2671    0.0000 C   0  0
    6.4374   10.0163    0.0000 C   0  0
    7.1433   10.4239    0.0000 C   0  0
    7.8492   10.0163    0.0000 C   0  0  1  0  0  0
    7.8492    9.2012    0.0000 C   0  0  1  0  0  0
    9.2611    9.2012    0.0000 C   0  0
    9.2611   10.0163    0.0000 C   0  0
    8.5552   10.4239    0.0000 C   0  0  2  0  0  0
    7.8492   10.6480    0.0000 C   0  0
    8.5552   11.2390    0.0000 C   0  0  1  0  0  0
    9.2611   11.6465    0.0000 C   0  0
    7.7679   11.4499    0.0000 C   0  0
    9.9670   11.2390    0.0000 C   0  0
   10.6729   11.6465    0.0000 C   0  0
   11.3787   11.2390    0.0000 C   0  0
   12.0847   11.6465    0.0000 C   0  0
   11.3787   10.4239    0.0000 C   0  0
   12.0847   10.8314    0.0000 O   0  0
    5.0000    6.6746    0.0000 C   0  0
    7.8748    5.0148    0.0000 O   0  0
    5.7315    7.9782    0.0000 O   0  0
    5.0000    7.4897    0.0000 O   0  0
   12.7905   11.2390    0.0000 F   0  0
   12.0847   12.4615    0.0000 F   0  0
   12.7905   12.0540    0.0000 F   0  0
   12.0846   10.0164    0.0000 F   0  0
   11.3787    9.6088    0.0000 F   0  0
   10.6729   10.0164    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  4
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 24 27  1  0
  4 28  1  0
  1 29  1  1
  6 30  1  0
 28 31  1  0
 31 30  1  0
 25 32  1  0
 25 33  1  0
 25 34  1  0
 26 35  1  0
 26 36  1  0
 26 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020087

> <Synonyms>
LMST03020087

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020087

> <Canonical_Smiles>
C[C@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27733

> <Molecular_Formula>
C27H38F6O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.2674292

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0002    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0529    0.0000 C   0  0
    7.0716   10.4635    0.0000 C   0  0
    7.7826   10.0529    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2049    9.2318    0.0000 C   0  0
    9.2049   10.0529    0.0000 C   0  0
    8.4938   10.4635    0.0000 C   0  0  2  0  0  0
    7.7826   10.6893    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4938   11.2845    0.0000 C   0  0  1  0  0  0
    9.2048   11.6950    0.0000 C   0  0
    7.7007   11.4970    0.0000 C   0  0
    9.9159   11.2845    0.0000 C   0  0
   10.6269   11.6950    0.0000 C   0  0
   11.3379   11.2845    0.0000 C   0  0
   12.0490   11.6950    0.0000 C   0  0
   11.3379   10.4635    0.0000 C   0  0
   12.7600   11.2846    0.0000 F   0  0
   12.0490   12.5160    0.0000 F   0  0
   12.7600   12.1056    0.0000 F   0  0
   12.0490   10.0531    0.0000 F   0  0
   10.6270   10.0531    0.0000 F   0  0
   11.3379    9.6425    0.0000 F   0  0
    7.8084    5.0150    0.0000 O   0  0
   10.6269   12.5160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  0
  1 35  1  1
 25 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020088

> <Synonyms>
LMST03020088

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020088

> <Canonical_Smiles>
C[C@H](CCC(O)C(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27734

> <Molecular_Formula>
C27H38F6O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.2725142

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0002    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0529    0.0000 C   0  0
    7.0716   10.4635    0.0000 C   0  0
    7.7826   10.0529    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2049    9.2318    0.0000 C   0  0
    9.2049   10.0529    0.0000 C   0  0
    8.4938   10.4635    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4938   11.2845    0.0000 C   0  0  1  0  0  0
    9.2048   11.6950    0.0000 C   0  0
    7.7007   11.4970    0.0000 C   0  0
    9.9159   11.2845    0.0000 C   0  0
   10.6269   11.6950    0.0000 C   0  0
   11.3379   11.2845    0.0000 C   0  0
   12.0490   11.6950    0.0000 C   0  0
   11.3379   10.4635    0.0000 C   0  0
   12.7600   11.2846    0.0000 F   0  0
   12.0490   12.5160    0.0000 F   0  0
   12.7600   12.1055    0.0000 F   0  0
   12.0489   10.0531    0.0000 F   0  0
   10.6270   10.0531    0.0000 F   0  0
   11.3379    9.6425    0.0000 F   0  0
    7.8084    5.0150    0.0000 O   0  0
   12.0490   10.8740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  0
  1 35  1  1
 26 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020089

> <Synonyms>
LMST03020089

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020089

> <Canonical_Smiles>
C[C@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27735

> <Molecular_Formula>
C27H38F6O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.2725142

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    7.0977    5.4255    0.0000 C   0  0  1  0  0  0
    6.3606    5.0000    0.0000 C   0  0
    5.6237    5.4255    0.0000 C   0  0  1  0  0  0
    5.6237    6.2765    0.0000 C   0  0
    6.3606    6.7020    0.0000 C   0  0
    6.3606    7.5898    0.0000 C   0  0
    7.0718    8.0005    0.0000 C   0  0
    7.0718    8.8216    0.0000 C   0  0
    6.3606    9.2323    0.0000 C   0  0
    7.0977    6.2765    0.0000 C   0  0
    6.3606   10.0535    0.0000 C   0  0
    7.0718   10.4641    0.0000 C   0  0
    7.7829   10.0535    0.0000 C   0  0  1  0  0  0
    7.7829    9.2323    0.0000 C   0  0  1  0  0  0
    9.2053    9.2323    0.0000 C   0  0
    9.2053   10.0535    0.0000 C   0  0
    8.4942   10.4641    0.0000 C   0  0  2  0  0  0
    7.7829   10.6899    0.0000 C   0  0
    7.7213    6.6366    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4942   11.2852    0.0000 C   0  0  1  0  0  0
    9.2053   11.6958    0.0000 C   0  0
    7.7010   11.4978    0.0000 C   0  0
    9.9164   11.2852    0.0000 C   0  0  1  0  0  0
   10.6276   11.6958    0.0000 C   0  0
   11.3387   11.2852    0.0000 C   0  0
   12.0498   11.6958    0.0000 C   0  0
   11.3387   10.4641    0.0000 C   0  0
   12.7609   11.2853    0.0000 F   0  0
   12.0498   12.5169    0.0000 F   0  0
   12.7609   12.1064    0.0000 F   0  0
   12.0498   10.0536    0.0000 F   0  0
   10.6276   10.0536    0.0000 F   0  0
   11.3387    9.6430    0.0000 F   0  0
    7.8087    5.0150    0.0000 O   0  0
   12.0498   10.8747    0.0000 O   0  0
    9.9164   10.4641    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  0
  1 35  1  1
 26 36  1  0
 24 37  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020090

> <Synonyms>
LMST03020090

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020090

> <Canonical_Smiles>
C[C@H](C[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27736

> <Molecular_Formula>
C27H38F6O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.2674292

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0795    5.4219    0.0000 C   0  0
    6.3489    5.0000    0.0000 C   0  0
    5.6183    5.4219    0.0000 C   0  0  1  0  0  0
    5.6183    6.2655    0.0000 C   0  0
    6.3489    6.6873    0.0000 C   0  0
    6.3489    7.5675    0.0000 C   0  0
    7.0540    7.9746    0.0000 C   0  0
    7.0540    8.7886    0.0000 C   0  0
    6.3489    9.1958    0.0000 C   0  0
    7.0795    6.2655    0.0000 C   0  0
    6.3489   10.0098    0.0000 C   0  0
    7.0540   10.4169    0.0000 C   0  0
    7.7589   10.0098    0.0000 C   0  0  1  0  0  0
    7.7589    9.1958    0.0000 C   0  0  1  0  0  0
    9.1690    9.1958    0.0000 C   0  0
    9.1690   10.0098    0.0000 C   0  0
    8.4640   10.4169    0.0000 C   0  0
    7.7589   10.6408    0.0000 C   0  0
    5.0000    5.0648    0.0000 O   0  0
    8.4640   11.2310    0.0000 C   0  0  1  0  0  0
    9.1690   11.6380    0.0000 C   0  0
    7.6777   11.4417    0.0000 C   0  0
    9.9830   11.6380    0.0000 C   0  0
   10.7971   11.6380    0.0000 C   0  0
   11.6111   11.6380    0.0000 C   0  0
   12.3161   12.0450    0.0000 C   0  0
   11.6111   10.8239    0.0000 C   0  0
   12.3161   11.2310    0.0000 O   0  0
    7.7845    6.6725    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 10 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020091

> <Synonyms>
LMST03020091

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020091

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27737

> <Molecular_Formula>
C27H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.28718

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.1262   11.4926    0.0000 C   0  0
   11.9138   10.7001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
  1 27  1  1
 25 28  2  0
 26 29  1  0
 26 30  1  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020092

> <Synonyms>
LMST03020092

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020092

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27738

> <Molecular_Formula>
C27H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.282095

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3596    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3596    6.7006    0.0000 C   0  0
    6.3596    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3596    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3596   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2803    0.0000 C   0  0  2  0  0  0
    7.6989   11.4926    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
    9.3119   11.2803    0.0000 C   0  0
   10.1324   11.2803    0.0000 C   0  0
   10.9529   11.2803    0.0000 C   0  0
   11.6634   11.6905    0.0000 C   0  0
   12.3740   11.2803    0.0000 C   0  0
   11.6634   12.5109    0.0000 C   0  0
   11.6634   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 21 22  1  6
  1 23  1  1
 21 24  1  0
 24 25  3  0
 25 26  1  0
 27 26  1  0
 28 27  1  0
 27 29  1  0
 27 30  1  0
 30 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020093

> <Synonyms>
LMST03020093

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020093

> <Canonical_Smiles>
C[C@H](C#CC1OC1(C)C)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27739

> <Molecular_Formula>
C27H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.282095

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.0224   11.6905    0.0000 C   0  0
   10.8429   11.6905    0.0000 C   0  0
   11.6634   11.6905    0.0000 C   0  0
   11.6634   10.8700    0.0000 C   0  0
   12.3740   12.1007    0.0000 C   0  0
   12.3740   11.2802    0.0000 O   0  0
    7.8065    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020094

> <Synonyms>
LMST03020094

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020094

> <Canonical_Smiles>
C[C@H](CC#CC1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27740

> <Molecular_Formula>
C27H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.282095

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  2  0  0  0
    9.2020   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.0224   11.6905    0.0000 C   0  0
   10.8429   11.6905    0.0000 C   0  0
   11.6634   11.6905    0.0000 C   0  0
   11.6634   10.8700    0.0000 C   0  0
   12.3740   12.1007    0.0000 C   0  0
   12.3740   11.2802    0.0000 O   0  0
    7.8065    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020095

> <Synonyms>
LMST03020095

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020095

> <Canonical_Smiles>
C[C@@H](CC#CC1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27741

> <Molecular_Formula>
C27H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.282095

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0878    5.4235    0.0000 C   0  0  1  0  0  0
    6.3542    5.0000    0.0000 C   0  0
    5.6207    5.4235    0.0000 C   0  0  1  0  0  0
    5.6207    6.2705    0.0000 C   0  0
    6.3542    6.6940    0.0000 C   0  0
    6.3542    7.5777    0.0000 C   0  0
    7.0621    7.9864    0.0000 C   0  0
    7.0621    8.8037    0.0000 C   0  0
    6.3542    9.2125    0.0000 C   0  0
    7.0878    6.2705    0.0000 C   0  0
    6.3542   10.0297    0.0000 C   0  0
    7.0621   10.4384    0.0000 C   0  0
    7.7698   10.0297    0.0000 C   0  0  1  0  0  0
    7.7698    9.2125    0.0000 C   0  0  1  0  0  0
    9.1856    9.2125    0.0000 C   0  0
    9.1856   10.0297    0.0000 C   0  0
    8.4778   10.4384    0.0000 C   0  0
    7.7698   10.6632    0.0000 C   0  0
    7.7085    6.6289    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4778   11.2557    0.0000 C   0  0  1  0  0  0
    9.1855   11.6644    0.0000 C   0  0
    7.6883   11.4673    0.0000 C   0  0
   10.0028   11.6644    0.0000 C   0  0
   10.8201   11.6644    0.0000 C   0  0
   11.6374   11.6644    0.0000 C   0  0
   11.6374   10.8471    0.0000 C   0  0
   12.3452   12.0730    0.0000 C   0  0
   12.3452   11.2557    0.0000 O   0  0
    7.7955    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020096

> <Synonyms>
LMST03020096

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020096

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27742

> <Molecular_Formula>
C27H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.282095

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4614    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4614    0.0000 C   0  0  2  0  0  0
    7.7815   10.6871    0.0000 C   0  0
    7.7200    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  1  0  0  0
    9.2032   11.6925    0.0000 C   0  0
    7.6997   11.4945    0.0000 C   0  0
    9.9139   11.2821    0.0000 C   0  0
   10.6247   11.6925    0.0000 C   0  0
   11.3355   11.2821    0.0000 C   0  0  1  0  0  0
   12.0463   11.6925    0.0000 C   0  0
   11.3355   10.4614    0.0000 C   0  0
    7.8073    5.0149    0.0000 O   0  0
   12.0463   10.8717    0.0000 O   0  0
   12.7570   11.2822    0.0000 F   0  0
   12.0463   12.5131    0.0000 F   0  0
   12.7570   12.1028    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 26 28  1  0
  1 29  1  1
 26 30  1  6
 27 31  1  0
 27 32  1  0
 27 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020098

> <Synonyms>
LMST03020098

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020098

> <Canonical_Smiles>
C[C@H](\C=C\C[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27743

> <Molecular_Formula>
C27H39F3O3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.2851296

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4614    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4614    0.0000 C   0  0  2  0  0  0
    7.7815   10.6871    0.0000 C   0  0
    7.7200    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  1  0  0  0
    9.2032   11.6925    0.0000 C   0  0
    7.6997   11.4945    0.0000 C   0  0
    9.9139   11.2821    0.0000 C   0  0
   10.6247   11.6925    0.0000 C   0  0
   11.3355   11.2821    0.0000 C   0  0  2  0  0  0
   12.0463   11.6925    0.0000 C   0  0
   11.3355   10.4614    0.0000 C   0  0
    7.8073    5.0149    0.0000 O   0  0
   12.0463   10.8717    0.0000 O   0  0
   12.7570   11.2822    0.0000 F   0  0
   12.0463   12.5131    0.0000 F   0  0
   12.7570   12.1028    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
  1 29  1  1
 26 30  1  1
 27 31  1  0
 27 32  1  0
 27 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020099

> <Synonyms>
LMST03020099

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020099

> <Canonical_Smiles>
C[C@H](\C=C\C[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27744

> <Molecular_Formula>
C27H39F3O3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.2851296

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0872    5.4234    0.0000 C   0  0
    6.3539    5.0000    0.0000 C   0  0
    5.6205    5.4234    0.0000 C   0  0  1  0  0  0
    5.6205    6.2702    0.0000 C   0  0
    6.3539    6.6935    0.0000 C   0  0
    6.3539    7.5769    0.0000 C   0  0
    7.0615    7.9856    0.0000 C   0  0
    7.0615    8.8026    0.0000 C   0  0
    6.3539    9.2113    0.0000 C   0  0
    7.0872    6.2702    0.0000 C   0  0
    6.3539   10.0283    0.0000 C   0  0
    7.0615   10.4369    0.0000 C   0  0
    7.7690   10.0283    0.0000 C   0  0  1  0  0  0
    7.7690    9.2113    0.0000 C   0  0  1  0  0  0
    9.1844    9.2113    0.0000 C   0  0
    9.1844   10.0283    0.0000 C   0  0
    8.4768   10.4369    0.0000 C   0  0
    7.7690   10.6616    0.0000 C   0  0
    7.7078    6.6284    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4768   11.2539    0.0000 C   0  0  1  0  0  0
    9.1843   11.6625    0.0000 C   0  0
    7.6876   11.4654    0.0000 C   0  0
    9.8919   11.2539    0.0000 C   0  0
   10.5995   11.6625    0.0000 C   0  0
   11.3071   11.2539    0.0000 C   0  0
   12.0147   11.6625    0.0000 C   0  0
   11.3071   10.4369    0.0000 C   0  0
   12.0147   10.8454    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  2  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020100

> <Synonyms>
LMST03020100

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020100

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27745

> <Molecular_Formula>
C27H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.30283

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0872    5.4234    0.0000 C   0  0
    6.3539    5.0000    0.0000 C   0  0
    5.6206    5.4234    0.0000 C   0  0  1  0  0  0
    5.6206    6.2702    0.0000 C   0  0
    6.3539    6.6935    0.0000 C   0  0
    6.3539    7.5769    0.0000 C   0  0
    7.0615    7.9856    0.0000 C   0  0
    7.0615    8.8026    0.0000 C   0  0
    6.3539    9.2113    0.0000 C   0  0
    7.0872    6.2702    0.0000 C   0  0
    6.3539   10.0283    0.0000 C   0  0
    7.0615   10.4369    0.0000 C   0  0
    7.7690   10.0283    0.0000 C   0  0  1  0  0  0
    7.7690    9.2113    0.0000 C   0  0  1  0  0  0
    9.1844    9.2113    0.0000 C   0  0
    9.1844   10.0283    0.0000 C   0  0
    8.4768   10.4369    0.0000 C   0  0
    7.7690   10.6616    0.0000 C   0  0
    7.7078    6.6284    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4768   11.2540    0.0000 C   0  0  1  0  0  0
    9.1844   11.6625    0.0000 C   0  0
    7.6876   11.4655    0.0000 C   0  0
    9.8919   11.2540    0.0000 C   0  0
   10.7090   11.2540    0.0000 C   0  0
   11.4166   11.6625    0.0000 C   0  0
   12.1242   11.2540    0.0000 C   0  0
   11.4166   12.4795    0.0000 C   0  0
   12.1242   12.0710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 24 25  2  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020101

> <Synonyms>
LMST03020101

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020101

> <Canonical_Smiles>
C[C@H](C\C=C/C(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27746

> <Molecular_Formula>
C27H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.30283

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.0953    5.4251    0.0000 C   0  0
    6.3591    5.0000    0.0000 C   0  0
    5.6230    5.4251    0.0000 C   0  0  1  0  0  0
    5.6230    6.2751    0.0000 C   0  0
    6.3591    6.7001    0.0000 C   0  0
    6.3591    7.5869    0.0000 C   0  0
    7.0695    7.9971    0.0000 C   0  0
    7.0695    8.8174    0.0000 C   0  0
    6.3591    9.2276    0.0000 C   0  0
    7.0953    6.2751    0.0000 C   0  0
    6.3591   10.0478    0.0000 C   0  0
    7.0695   10.4580    0.0000 C   0  0
    7.7798   10.0478    0.0000 C   0  0  1  0  0  0
    7.7798    9.2276    0.0000 C   0  0  1  0  0  0
    9.2006    9.2276    0.0000 C   0  0
    9.2006   10.0478    0.0000 C   0  0
    8.4903   10.4580    0.0000 C   0  0  2  0  0  0
    7.7798   10.6835    0.0000 C   0  0
    7.7183    6.6348    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4903   11.2782    0.0000 C   0  0  1  0  0  0
    9.2006   11.6883    0.0000 C   0  0
    7.6980   11.4905    0.0000 C   0  0
   10.0208   11.6883    0.0000 C   0  0
   10.8410   11.6883    0.0000 C   0  0
   11.6613   11.6883    0.0000 C   0  0
   11.6613   10.8681    0.0000 C   0  0
   12.3716   12.0984    0.0000 C   0  0
   12.3716   11.2782    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020102

> <Synonyms>
LMST03020102

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020102

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27747

> <Molecular_Formula>
C27H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.30283

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
 25 29  2  0
 26 30  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020103

> <Synonyms>
LMST03020103

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020103

> <Canonical_Smiles>
C[C@H](CCC(=O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27748

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
 24 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020104

> <Synonyms>
LMST03020104

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020104

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27749

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
 25 29  1  6
 26 30  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020105

> <Synonyms>
LMST03020105

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020105

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27750

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
 25 29  1  1
 26 30  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020106

> <Synonyms>
LMST03020106

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020106

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27751

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  2  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 24 22  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
 25 29  1  6
 26 30  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020107

> <Synonyms>
LMST03020107

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020107

> <Canonical_Smiles>
C[C@@H](\C=C\[C@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27752

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  2  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
    9.9125   11.2802    0.0000 C   0  0
   10.6231   11.6905    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6231   12.5109    0.0000 O   0  0
   12.0442   10.8700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 24 22  2  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
  1 28  1  1
 25 29  1  1
 26 30  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020108

> <Synonyms>
LMST03020108

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020108

> <Canonical_Smiles>
C[C@@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27753

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0878    5.4235    0.0000 C   0  0  1  0  0  0
    6.3542    5.0000    0.0000 C   0  0
    5.6207    5.4235    0.0000 C   0  0  1  0  0  0
    5.6207    6.2705    0.0000 C   0  0
    6.3542    6.6940    0.0000 C   0  0
    6.3542    7.5777    0.0000 C   0  0
    7.0621    7.9864    0.0000 C   0  0
    7.0621    8.8037    0.0000 C   0  0
    6.3542    9.2125    0.0000 C   0  0
    7.0878    6.2705    0.0000 C   0  0
    6.3542   10.0297    0.0000 C   0  0
    7.0621   10.4384    0.0000 C   0  0
    7.7698   10.0297    0.0000 C   0  0  1  0  0  0
    7.7698    9.2125    0.0000 C   0  0  1  0  0  0
    9.1856    9.2125    0.0000 C   0  0
    9.1856   10.0297    0.0000 C   0  0
    8.4778   10.4384    0.0000 C   0  0
    7.7698   10.6632    0.0000 C   0  0
    7.7085    6.6289    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4778   11.2557    0.0000 C   0  0  1  0  0  0
    9.1855   11.6644    0.0000 C   0  0
    7.6883   11.4673    0.0000 C   0  0
    9.8933   11.2557    0.0000 C   0  0
   10.6011   11.6644    0.0000 C   0  0
   11.3089   11.2557    0.0000 C   0  0
   12.0167   11.6644    0.0000 C   0  0
   11.3089   10.4385    0.0000 C   0  0
    7.7955    5.0149    0.0000 O   0  0
   12.0167   10.8471    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  2  0
 26 25  1  0
 27 26  1  0
 26 28  1  0
  1 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020109

> <Synonyms>
LMST03020109

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020109

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27754

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0878    5.4235    0.0000 C   0  0  1  0  0  0
    6.3542    5.0000    0.0000 C   0  0
    5.6207    5.4235    0.0000 C   0  0  1  0  0  0
    5.6207    6.2705    0.0000 C   0  0
    6.3542    6.6940    0.0000 C   0  0
    6.3542    7.5777    0.0000 C   0  0
    7.0621    7.9864    0.0000 C   0  0
    7.0621    8.8037    0.0000 C   0  0
    6.3542    9.2125    0.0000 C   0  0
    7.0878    6.2705    0.0000 C   0  0
    6.3542   10.0298    0.0000 C   0  0
    7.0621   10.4385    0.0000 C   0  0
    7.7698   10.0298    0.0000 C   0  0  1  0  0  0
    7.7698    9.2125    0.0000 C   0  0  1  0  0  0
    9.1856    9.2125    0.0000 C   0  0
    9.1856   10.0298    0.0000 C   0  0
    8.4778   10.4385    0.0000 C   0  0
    7.7698   10.6632    0.0000 C   0  0
    7.7085    6.6289    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4778   11.2557    0.0000 C   0  0  1  0  0  0
    9.1856   11.6644    0.0000 C   0  0
    7.6883   11.4673    0.0000 C   0  0
    9.8933   11.2557    0.0000 C   0  0
    7.7955    5.0149    0.0000 O   0  0
   10.7106   11.2557    0.0000 C   0  0
   11.4184   11.6644    0.0000 C   0  0
   12.1262   11.2557    0.0000 C   0  0
   11.4184   12.4816    0.0000 C   0  0
   12.1262   12.0730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
  1 25  1  1
 24 26  2  0
 27 26  1  0
 28 27  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020110

> <Synonyms>
LMST03020110

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020110

> <Canonical_Smiles>
C[C@H](C\C=C/C(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27755

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6905    0.0000 C   0  0
    7.6989   11.4926    0.0000 C   0  0
   10.0224   11.6905    0.0000 C   0  0
   10.8429   11.6905    0.0000 C   0  0
    7.8065    5.0149    0.0000 O   0  0
   11.5535   11.2802    0.0000 C   0  0
   11.5535   10.4597    0.0000 C   0  0
   12.2641   11.6905    0.0000 C   0  0
   12.2641   10.8700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  2  0
 24 25  2  0
  1 26  1  1
 25 27  1  4
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020111

> <Synonyms>
LMST03020111

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020111

> <Canonical_Smiles>
C[C@H](C=C=CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27756

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9977    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2014    9.2283    0.0000 C   0  0
    9.2014   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
   10.0217   11.6894    0.0000 C   0  0
   10.8420   11.6894    0.0000 C   0  0
   11.6624   11.6894    0.0000 C   0  0
   11.6624   10.8691    0.0000 C   0  0
   12.3728   12.0996    0.0000 C   0  0
   12.3728   11.2793    0.0000 O   0  0
    7.8060    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020113

> <Synonyms>
LMST03020113

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020113

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27757

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.0957    5.4251    0.0000 C   0  0  1  0  0  0
    6.3593    5.0000    0.0000 C   0  0
    5.6231    5.4251    0.0000 C   0  0  1  0  0  0
    5.6231    6.2753    0.0000 C   0  0
    6.3593    6.7004    0.0000 C   0  0
    6.3593    7.5874    0.0000 C   0  0
    7.0699    7.9976    0.0000 C   0  0
    7.0699    8.8180    0.0000 C   0  0
    6.3593    9.2283    0.0000 C   0  0
    7.0957    6.2753    0.0000 C   0  0
    6.3593   10.0487    0.0000 C   0  0
    7.0699   10.4589    0.0000 C   0  0
    7.7803   10.0487    0.0000 C   0  0  1  0  0  0
    7.7803    9.2283    0.0000 C   0  0  1  0  0  0
    9.2013    9.2283    0.0000 C   0  0
    9.2013   10.0487    0.0000 C   0  0
    8.4909   10.4589    0.0000 C   0  0  2  0  0  0
    7.7803   10.6845    0.0000 C   0  0
    7.7187    6.6350    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4909   11.2793    0.0000 C   0  0  1  0  0  0
    9.2013   11.6894    0.0000 C   0  0
    7.6985   11.4916    0.0000 C   0  0
    9.9117   11.2793    0.0000 C   0  0
   10.6222   11.6894    0.0000 C   0  0
   11.3326   11.2793    0.0000 C   0  0
   12.0431   11.6894    0.0000 C   0  0
    7.8060    5.0149    0.0000 O   0  0
   12.7536   11.2793    0.0000 C   0  0
   13.4640   11.6894    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  2  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
  1 28  1  1
 29 27  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020114

> <Synonyms>
LMST03020114

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020114

> <Canonical_Smiles>
C[C@H](\C=C\C=C\CCO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27758

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0558    5.4170    0.0000 C   0  0
    6.3335    5.0000    0.0000 C   0  0
    5.6112    5.4170    0.0000 C   0  0  1  0  0  0
    5.6112    6.2511    0.0000 C   0  0
    6.3335    6.6681    0.0000 C   0  0
    6.3335    7.5382    0.0000 C   0  0
    7.0305    7.9407    0.0000 C   0  0
    7.0305    8.7454    0.0000 C   0  0
    6.3335    9.1479    0.0000 C   0  0
    7.0558    6.2511    0.0000 C   0  0
    6.3335    9.9527    0.0000 C   0  0
    7.0305   10.3551    0.0000 C   0  0
    7.7274    9.9527    0.0000 C   0  0  1  0  0  0
    7.7274    9.1479    0.0000 C   0  0  1  0  0  0
    9.1215    9.1479    0.0000 C   0  0
    9.1215    9.9527    0.0000 C   0  0
    8.4245   10.3551    0.0000 C   0  0  2  0  0  0
    7.7274   10.5765    0.0000 C   0  0
    7.6671    6.6040    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4245   11.1599    0.0000 C   0  0  1  0  0  0
    9.1214   11.5623    0.0000 C   0  0
    7.6472   11.3682    0.0000 C   0  0
    9.8184   11.1599    0.0000 C   0  0  2  0  0  0
   10.5154   11.5623    0.0000 C   0  0
   11.2123   11.1599    0.0000 C   0  0  2  0  0  0
   11.9093   11.5623    0.0000 C   0  0
   11.2123   10.3552    0.0000 C   0  0
   11.9093   10.7575    0.0000 O   0  0
    9.8184   10.3551    0.0000 O   0  0
   11.9093    9.9528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  6
 30 28  1  0
 28 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020115

> <Synonyms>
LMST03020115

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020115

> <Canonical_Smiles>
C[C@H](C[C@@H]1C[C@@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
27759

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0558    5.4170    0.0000 C   0  0
    6.3335    5.0000    0.0000 C   0  0
    5.6112    5.4170    0.0000 C   0  0  1  0  0  0
    5.6112    6.2511    0.0000 C   0  0
    6.3335    6.6681    0.0000 C   0  0
    6.3335    7.5382    0.0000 C   0  0
    7.0305    7.9407    0.0000 C   0  0
    7.0305    8.7454    0.0000 C   0  0
    6.3335    9.1479    0.0000 C   0  0
    7.0558    6.2511    0.0000 C   0  0
    6.3335    9.9527    0.0000 C   0  0
    7.0305   10.3551    0.0000 C   0  0
    7.7274    9.9527    0.0000 C   0  0  1  0  0  0
    7.7274    9.1479    0.0000 C   0  0  1  0  0  0
    9.1215    9.1479    0.0000 C   0  0
    9.1215    9.9527    0.0000 C   0  0
    8.4245   10.3551    0.0000 C   0  0  2  0  0  0
    7.7274   10.5765    0.0000 C   0  0
    7.6671    6.6040    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4245   11.1599    0.0000 C   0  0  1  0  0  0
    9.1214   11.5623    0.0000 C   0  0
    7.6472   11.3682    0.0000 C   0  0
    9.8184   11.1599    0.0000 C   0  0  1  0  0  0
   10.5154   11.5623    0.0000 C   0  0
   11.2123   11.1599    0.0000 C   0  0  2  0  0  0
   11.9093   11.5623    0.0000 C   0  0
   11.2123   10.3552    0.0000 C   0  0
   11.9093   10.7575    0.0000 O   0  0
    9.8184   10.3551    0.0000 O   0  0
   11.9093    9.9528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  1
 30 28  1  0
 28 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020116

> <Synonyms>
LMST03020116

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020116

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
27760

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0558    5.4170    0.0000 C   0  0
    6.3335    5.0000    0.0000 C   0  0
    5.6112    5.4170    0.0000 C   0  0  1  0  0  0
    5.6112    6.2511    0.0000 C   0  0
    6.3335    6.6681    0.0000 C   0  0
    6.3335    7.5382    0.0000 C   0  0
    7.0305    7.9407    0.0000 C   0  0
    7.0305    8.7454    0.0000 C   0  0
    6.3335    9.1479    0.0000 C   0  0
    7.0558    6.2511    0.0000 C   0  0
    6.3335    9.9527    0.0000 C   0  0
    7.0305   10.3551    0.0000 C   0  0
    7.7274    9.9527    0.0000 C   0  0  1  0  0  0
    7.7274    9.1479    0.0000 C   0  0  1  0  0  0
    9.1215    9.1479    0.0000 C   0  0
    9.1215    9.9527    0.0000 C   0  0
    8.4245   10.3551    0.0000 C   0  0  2  0  0  0
    7.7274   10.5765    0.0000 C   0  0
    7.6671    6.6040    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4245   11.1599    0.0000 C   0  0  1  0  0  0
    9.1214   11.5623    0.0000 C   0  0
    7.6472   11.3682    0.0000 C   0  0
    9.8184   11.1599    0.0000 C   0  0  2  0  0  0
   10.5154   11.5623    0.0000 C   0  0
   11.2123   11.1599    0.0000 C   0  0  1  0  0  0
   11.9093   11.5623    0.0000 C   0  0
   11.2123   10.3552    0.0000 C   0  0
   11.9093   10.7575    0.0000 O   0  0
    9.8184   10.3551    0.0000 O   0  0
   11.9093    9.9528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  6
 24 30  1  6
 30 28  1  0
 28 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020117

> <Synonyms>
LMST03020117

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020117

> <Canonical_Smiles>
C[C@H](C[C@@H]1C[C@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
27761

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0558    5.4170    0.0000 C   0  0
    6.3335    5.0000    0.0000 C   0  0
    5.6112    5.4170    0.0000 C   0  0  1  0  0  0
    5.6112    6.2511    0.0000 C   0  0
    6.3335    6.6681    0.0000 C   0  0
    6.3335    7.5382    0.0000 C   0  0
    7.0305    7.9407    0.0000 C   0  0
    7.0305    8.7454    0.0000 C   0  0
    6.3335    9.1479    0.0000 C   0  0
    7.0558    6.2511    0.0000 C   0  0
    6.3335    9.9527    0.0000 C   0  0
    7.0305   10.3551    0.0000 C   0  0
    7.7274    9.9527    0.0000 C   0  0  1  0  0  0
    7.7274    9.1479    0.0000 C   0  0  1  0  0  0
    9.1215    9.1479    0.0000 C   0  0
    9.1215    9.9527    0.0000 C   0  0
    8.4245   10.3551    0.0000 C   0  0  2  0  0  0
    7.7274   10.5765    0.0000 C   0  0
    7.6671    6.6040    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4245   11.1599    0.0000 C   0  0  1  0  0  0
    9.1214   11.5623    0.0000 C   0  0
    7.6472   11.3682    0.0000 C   0  0
    9.8184   11.1599    0.0000 C   0  0  1  0  0  0
   10.5154   11.5623    0.0000 C   0  0
   11.2123   11.1599    0.0000 C   0  0  1  0  0  0
   11.9093   11.5623    0.0000 C   0  0
   11.2123   10.3552    0.0000 C   0  0
   11.9093   10.7575    0.0000 O   0  0
    9.8184   10.3551    0.0000 O   0  0
   11.9093    9.9528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  6
 24 30  1  1
 30 28  1  0
 28 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020118

> <Synonyms>
LMST03020118

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020118

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
27762

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7196    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  1  0  0  0
    9.2026   11.6915    0.0000 C   0  0
    9.9132   11.2812    0.0000 C   0  0
   10.6239   11.6915    0.0000 C   0  0  2  0  0  0
   11.3346   11.2812    0.0000 C   0  0  2  0  0  0
   12.0453   11.6915    0.0000 C   0  0
   11.3346   10.4606    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
   10.6239   12.5120    0.0000 O   0  0
   12.0453   10.8709    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 25 26  1  6
 25 27  1  0
 21 28  1  6
  1 29  1  1
 24 30  1  1
 26 31  1  0
 25 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020119

> <Synonyms>
LMST03020119

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020119

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](O)[C@@]1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27763

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7196    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  1  0  0  0
    9.2026   11.6915    0.0000 C   0  0
    9.9132   11.2812    0.0000 C   0  0
   10.6239   11.6915    0.0000 C   0  0  1  0  0  0
   11.3346   11.2812    0.0000 C   0  0  1  0  0  0
   12.0453   11.6915    0.0000 C   0  0
   11.3346   10.4606    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
   10.6239   12.5120    0.0000 O   0  0
   12.0453   10.8709    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 25 26  1  1
 25 27  1  0
 21 28  1  6
  1 29  1  1
 24 30  1  6
 26 31  1  0
 25 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020120

> <Synonyms>
LMST03020120

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020120

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](O)[C@]1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27764

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4613    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4613    0.0000 C   0  0  2  0  0  0
    7.7815   10.6870    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2820    0.0000 C   0  0  1  0  0  0
    9.2031   11.6924    0.0000 C   0  0
    7.6996   11.4945    0.0000 C   0  0
    9.9139   11.2820    0.0000 C   0  0  1  0  0  0
   10.6247   11.6924    0.0000 C   0  0
   11.3354   11.2820    0.0000 C   0  0  2  0  0  0
   12.0462   11.6924    0.0000 C   0  0
   11.3354   10.4614    0.0000 C   0  0
   12.0462   10.8717    0.0000 O   0  0
    9.9139   10.4613    0.0000 O   0  0
   12.0462   10.0510    0.0000 O   0  0
   10.6247   10.0510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  1
 28 31  2  0
 28 32  1  0
 32 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020121

> <Synonyms>
LMST03020121

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020121

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@@](C)(O)C(=O)OO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
27765

> <Molecular_Formula>
C27H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.287575

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.0572    5.4173    0.0000 C   0  0  1  0  0  0
    6.3344    5.0000    0.0000 C   0  0
    5.6116    5.4173    0.0000 C   0  0  1  0  0  0
    5.6116    6.2519    0.0000 C   0  0
    6.3344    6.6691    0.0000 C   0  0
    6.3344    7.5398    0.0000 C   0  0
    7.0319    7.9426    0.0000 C   0  0
    7.0319    8.7479    0.0000 C   0  0
    6.3344    9.1506    0.0000 C   0  0
    7.0572    6.2519    0.0000 C   0  0
    6.3344    9.9559    0.0000 C   0  0
    7.0319   10.3586    0.0000 C   0  0
    7.7292    9.9559    0.0000 C   0  0  1  0  0  0
    7.7292    9.1506    0.0000 C   0  0  1  0  0  0
    9.1242    9.1506    0.0000 C   0  0
    9.1242    9.9559    0.0000 C   0  0
    8.4267   10.3586    0.0000 C   0  0  2  0  0  0
    7.7292   10.5801    0.0000 C   0  0
    7.6688    6.6050    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4267   11.1639    0.0000 C   0  0  1  0  0  0
    9.1241   11.5666    0.0000 C   0  0
    7.6489   11.3724    0.0000 C   0  0
    9.8215   11.1639    0.0000 C   0  0  2  0  0  0
   10.5189   11.5666    0.0000 C   0  0
   11.2163   11.1639    0.0000 C   0  0  2  0  0  0
   11.9137   11.5666    0.0000 C   0  0
   11.2163   10.3587    0.0000 C   0  0
   11.9137   10.7613    0.0000 O   0  0
    9.8215   10.3586    0.0000 O   0  0
   11.9137    9.9560    0.0000 O   0  0
    7.7545    5.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  6
 30 28  1  0
 28 31  2  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020122

> <Synonyms>
LMST03020122

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020122

> <Canonical_Smiles>
C[C@H](C[C@@H]1C[C@@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27766

> <Molecular_Formula>
C27H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.287575

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.0572    5.4173    0.0000 C   0  0  1  0  0  0
    6.3344    5.0000    0.0000 C   0  0
    5.6116    5.4173    0.0000 C   0  0  1  0  0  0
    5.6116    6.2519    0.0000 C   0  0
    6.3344    6.6691    0.0000 C   0  0
    6.3344    7.5398    0.0000 C   0  0
    7.0319    7.9426    0.0000 C   0  0
    7.0319    8.7479    0.0000 C   0  0
    6.3344    9.1506    0.0000 C   0  0
    7.0572    6.2519    0.0000 C   0  0
    6.3344    9.9559    0.0000 C   0  0
    7.0319   10.3586    0.0000 C   0  0
    7.7292    9.9559    0.0000 C   0  0  1  0  0  0
    7.7292    9.1506    0.0000 C   0  0  1  0  0  0
    9.1242    9.1506    0.0000 C   0  0
    9.1242    9.9559    0.0000 C   0  0
    8.4267   10.3586    0.0000 C   0  0  2  0  0  0
    7.7292   10.5801    0.0000 C   0  0
    7.6688    6.6050    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4267   11.1639    0.0000 C   0  0  1  0  0  0
    9.1241   11.5666    0.0000 C   0  0
    7.6489   11.3724    0.0000 C   0  0
    9.8215   11.1639    0.0000 C   0  0  1  0  0  0
   10.5189   11.5666    0.0000 C   0  0
   11.2163   11.1639    0.0000 C   0  0  2  0  0  0
   11.9137   11.5666    0.0000 C   0  0
   11.2163   10.3587    0.0000 C   0  0
   11.9137   10.7613    0.0000 O   0  0
    9.8215   10.3586    0.0000 O   0  0
   11.9137    9.9560    0.0000 O   0  0
    7.7545    5.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  1
 30 28  1  0
 28 31  2  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020123

> <Synonyms>
LMST03020123

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020123

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27767

> <Molecular_Formula>
C27H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.287575

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.0572    5.4173    0.0000 C   0  0  1  0  0  0
    6.3344    5.0000    0.0000 C   0  0
    5.6116    5.4173    0.0000 C   0  0  1  0  0  0
    5.6116    6.2519    0.0000 C   0  0
    6.3344    6.6691    0.0000 C   0  0
    6.3344    7.5398    0.0000 C   0  0
    7.0319    7.9426    0.0000 C   0  0
    7.0319    8.7479    0.0000 C   0  0
    6.3344    9.1506    0.0000 C   0  0
    7.0572    6.2519    0.0000 C   0  0
    6.3344    9.9559    0.0000 C   0  0
    7.0319   10.3586    0.0000 C   0  0
    7.7292    9.9559    0.0000 C   0  0  1  0  0  0
    7.7292    9.1506    0.0000 C   0  0  1  0  0  0
    9.1242    9.1506    0.0000 C   0  0
    9.1242    9.9559    0.0000 C   0  0
    8.4267   10.3586    0.0000 C   0  0  2  0  0  0
    7.7292   10.5801    0.0000 C   0  0
    7.6688    6.6050    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4267   11.1639    0.0000 C   0  0  1  0  0  0
    9.1241   11.5666    0.0000 C   0  0
    7.6489   11.3724    0.0000 C   0  0
    9.8215   11.1639    0.0000 C   0  0  2  0  0  0
   10.5189   11.5666    0.0000 C   0  0
   11.2163   11.1639    0.0000 C   0  0  1  0  0  0
   11.9137   11.5666    0.0000 C   0  0
   11.2163   10.3587    0.0000 C   0  0
   11.9137   10.7613    0.0000 O   0  0
    9.8215   10.3586    0.0000 O   0  0
   11.9137    9.9560    0.0000 O   0  0
    7.7545    5.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  6
 24 30  1  6
 30 28  1  0
 28 31  2  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020124

> <Synonyms>
LMST03020124

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020124

> <Canonical_Smiles>
C[C@H](C[C@@H]1C[C@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27768

> <Molecular_Formula>
C27H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.287575

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.0572    5.4173    0.0000 C   0  0  1  0  0  0
    6.3344    5.0000    0.0000 C   0  0
    5.6116    5.4173    0.0000 C   0  0  1  0  0  0
    5.6116    6.2519    0.0000 C   0  0
    6.3344    6.6691    0.0000 C   0  0
    6.3344    7.5398    0.0000 C   0  0
    7.0319    7.9426    0.0000 C   0  0
    7.0319    8.7479    0.0000 C   0  0
    6.3344    9.1506    0.0000 C   0  0
    7.0572    6.2519    0.0000 C   0  0
    6.3344    9.9559    0.0000 C   0  0
    7.0319   10.3586    0.0000 C   0  0
    7.7292    9.9559    0.0000 C   0  0  1  0  0  0
    7.7292    9.1506    0.0000 C   0  0  1  0  0  0
    9.1242    9.1506    0.0000 C   0  0
    9.1242    9.9559    0.0000 C   0  0
    8.4267   10.3586    0.0000 C   0  0  2  0  0  0
    7.7292   10.5801    0.0000 C   0  0
    7.6688    6.6050    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4267   11.1639    0.0000 C   0  0  1  0  0  0
    9.1241   11.5666    0.0000 C   0  0
    7.6489   11.3724    0.0000 C   0  0
    9.8215   11.1639    0.0000 C   0  0  1  0  0  0
   10.5189   11.5666    0.0000 C   0  0
   11.2163   11.1639    0.0000 C   0  0  1  0  0  0
   11.9137   11.5666    0.0000 C   0  0
   11.2163   10.3587    0.0000 C   0  0
   11.9137   10.7613    0.0000 O   0  0
    9.8215   10.3586    0.0000 O   0  0
   11.9137    9.9560    0.0000 O   0  0
    7.7545    5.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  6
 24 30  1  1
 30 28  1  0
 28 31  2  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020125

> <Synonyms>
LMST03020125

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020125

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@](C)(O)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27769

> <Molecular_Formula>
C27H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.287575

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6853    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  2  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9124   11.2802    0.0000 C   0  0
   10.6230   11.6904    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
    8.4914   12.1007    0.0000 C   0  0
    7.6989   11.4926    0.0000 F   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6230   12.5109    0.0000 O   0  0
   12.0442   10.8699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 21 27  1  1
 21 28  1  6
  1 29  1  1
 24 30  1  1
 26 31  1  0
 31 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020127

> <Synonyms>
LMST03020127

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020127

> <Canonical_Smiles>
C[C@@](F)(CC[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27770

> <Molecular_Formula>
C27H41FO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.3039732

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6853    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9124   11.2802    0.0000 C   0  0
   10.6230   11.6904    0.0000 C   0  0  2  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
    8.4914   12.1007    0.0000 C   0  0
    7.6989   11.4926    0.0000 F   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6230   12.5109    0.0000 O   0  0
   12.0442   10.8699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 21 27  1  6
 21 28  1  1
  1 29  1  1
 24 30  1  1
 26 31  1  0
 31 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020128

> <Synonyms>
LMST03020128

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020128

> <Canonical_Smiles>
C[C@](F)(CC[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27771

> <Molecular_Formula>
C27H41FO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.3039732

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6853    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  2  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9124   11.2802    0.0000 C   0  0
   10.6230   11.6904    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
    8.4914   12.1007    0.0000 C   0  0
    7.6989   11.4926    0.0000 F   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6230   12.5109    0.0000 O   0  0
   12.0442   10.8699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 21 27  1  1
 21 28  1  6
  1 29  1  1
 24 30  1  6
 26 31  1  0
 31 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020129

> <Synonyms>
LMST03020129

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020129

> <Canonical_Smiles>
C[C@@](F)(CC[C@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27772

> <Molecular_Formula>
C27H41FO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.3039732

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3595    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3595    6.7006    0.0000 C   0  0
    6.3595    7.5877    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3595    9.2289    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3595   10.0494    0.0000 C   0  0
    7.0702   10.4597    0.0000 C   0  0
    7.7807   10.0494    0.0000 C   0  0  1  0  0  0
    7.7807    9.2289    0.0000 C   0  0  1  0  0  0
    9.2020    9.2289    0.0000 C   0  0
    9.2020   10.0494    0.0000 C   0  0
    8.4914   10.4597    0.0000 C   0  0  2  0  0  0
    7.7807   10.6853    0.0000 C   0  0
    7.7191    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2802    0.0000 C   0  0  1  0  0  0
    9.2019   11.6904    0.0000 C   0  0
    9.9124   11.2802    0.0000 C   0  0
   10.6230   11.6904    0.0000 C   0  0  1  0  0  0
   11.3336   11.2802    0.0000 C   0  0
   12.0442   11.6904    0.0000 C   0  0
    8.4914   12.1007    0.0000 C   0  0
    7.6989   11.4926    0.0000 F   0  0
    7.8065    5.0149    0.0000 O   0  0
   10.6230   12.5109    0.0000 O   0  0
   12.0442   10.8699    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 21 27  1  6
 21 28  1  1
  1 29  1  1
 24 30  1  6
 26 31  1  0
 31 25  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020130

> <Synonyms>
LMST03020130

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020130

> <Canonical_Smiles>
C[C@](F)(CC[C@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27773

> <Molecular_Formula>
C27H41FO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.3039732

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0
    6.3598    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3598    6.7009    0.0000 C   0  0
    6.3598    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3598    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3598   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7196    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  1  0  0  0
    9.2026   11.6915    0.0000 C   0  0
    9.9132   11.2812    0.0000 C   0  0
   10.6239   11.6915    0.0000 C   0  0
   11.3346   11.2812    0.0000 C   0  0
   12.0453   11.6915    0.0000 C   0  0
   11.3346   10.4606    0.0000 C   0  0
    7.6993   11.4936    0.0000 C   0  0
   12.0453   10.8709    0.0000 O   0  0
   12.7559   11.2812    0.0000 F   0  0
   12.0453   12.5120    0.0000 F   0  0
   12.7559   12.1018    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 25 29  1  0
 26 30  1  0
 26 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020131

> <Synonyms>
LMST03020131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020131

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27774

> <Molecular_Formula>
C27H41F3O2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.3058646

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4614    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4614    0.0000 C   0  0  2  0  0  0
    7.7815   10.6871    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  1  0  0  0
    9.2032   11.6924    0.0000 C   0  0
    9.9139   11.2821    0.0000 C   0  0
   10.6247   11.6924    0.0000 C   0  0
   11.3355   11.2821    0.0000 C   0  0  1  0  0  0
   12.0463   11.6924    0.0000 C   0  0
   11.3355   10.4614    0.0000 C   0  0
    7.6997   11.4945    0.0000 C   0  0
   12.0463   10.8717    0.0000 O   0  0
    7.8073    5.0149    0.0000 O   0  0
   12.7570   11.2821    0.0000 F   0  0
   12.0463   12.5131    0.0000 F   0  0
   12.7570   12.1028    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  1
 25 27  1  0
 21 28  1  6
 25 29  1  6
  1 30  1  1
 26 31  1  0
 26 32  1  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020132

> <Synonyms>
LMST03020132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020132

> <Canonical_Smiles>
C[C@H](CCC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27775

> <Molecular_Formula>
C27H41F3O3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.3007796

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4614    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4614    0.0000 C   0  0  2  0  0  0
    7.7815   10.6871    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  1  0  0  0
    9.2032   11.6924    0.0000 C   0  0
    9.9139   11.2821    0.0000 C   0  0
   10.6247   11.6924    0.0000 C   0  0
   11.3355   11.2821    0.0000 C   0  0  2  0  0  0
   12.0463   11.6924    0.0000 C   0  0
   11.3355   10.4614    0.0000 C   0  0
    7.6997   11.4945    0.0000 C   0  0
   12.0463   10.8717    0.0000 O   0  0
    7.8073    5.0149    0.0000 O   0  0
   12.7570   11.2821    0.0000 F   0  0
   12.0463   12.5131    0.0000 F   0  0
   12.7570   12.1028    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 25 26  1  6
 25 27  1  0
 21 28  1  6
 25 29  1  1
  1 30  1  1
 26 31  1  0
 26 32  1  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020133

> <Synonyms>
LMST03020133

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020133

> <Canonical_Smiles>
C[C@H](CCC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27776

> <Molecular_Formula>
C27H41F3O3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.3007796

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1830    5.4251    0.0000 C   0  0
    6.4467    5.0000    0.0000 C   0  0
    5.7104    5.4251    0.0000 C   0  0  1  0  0  0
    5.7104    6.2753    0.0000 C   0  0
    6.4467    6.7004    0.0000 C   0  0
    6.4467    7.5873    0.0000 C   0  0
    7.1572    7.9976    0.0000 C   0  0
    7.1572    8.8180    0.0000 C   0  0
    6.4467    9.2283    0.0000 C   0  0
    7.1830    6.2753    0.0000 C   0  0
    6.4467   10.0486    0.0000 C   0  0
    7.1572   10.4589    0.0000 C   0  0
    7.8676   10.0486    0.0000 C   0  0  1  0  0  0
    7.8676    9.2283    0.0000 C   0  0  1  0  0  0
    9.2887    9.2283    0.0000 C   0  0
    9.2887   10.0486    0.0000 C   0  0
    8.5782   10.4589    0.0000 C   0  0  2  0  0  0
    7.8676   10.6845    0.0000 C   0  0
    7.8061    6.6350    0.0000 C   0  0
    5.0874    5.0653    0.0000 O   0  0
    8.5782   11.2792    0.0000 C   0  0  1  0  0  0
    9.2886   11.6894    0.0000 C   0  0
    9.9991   11.2792    0.0000 C   0  0
   10.7096   11.6894    0.0000 C   0  0
   11.4200   11.2792    0.0000 C   0  0
   12.1305   11.6894    0.0000 C   0  0
   11.4200   10.4589    0.0000 C   0  0
    7.7858   11.4916    0.0000 C   0  0
    5.0000    6.6855    0.0000 F   0  0
    5.0000    5.8651    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
  4 29  1  0
  4 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020134

> <Synonyms>
LMST03020134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020134

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(=C)CC[C@H](O)C3(F)F)\CCC[C@]12C

> <MMDid>
27777

> <Molecular_Formula>
C27H42F2O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.3203714

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  1  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    6.6737    0.0000 C   0  0
    7.8733    5.0148    0.0000 O   0  0
    7.8733    6.6738    0.0000 F   0  0
    7.8733    5.8591    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  4 27  2  0
  1 28  1  1
 10 29  1  0
 10 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020135

> <Synonyms>
LMST03020135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020135

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(=C)CC[C@H](O)C3(F)F)\CCC[C@]12C

> <MMDid>
27778

> <Molecular_Formula>
C27H42F2O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.3203714

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  1  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    7.8733    5.0148    0.0000 F   0  0
    5.0000    5.0148    0.0000 O   0  0
   12.0810   10.8284    0.0000 F   0  0
    7.8733    6.6737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  1
  3 28  1  6
 23 29  1  0
 10 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020136

> <Synonyms>
LMST03020136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020136

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](F)C3=C)\CCC[C@]12C

> <MMDid>
27779

> <Molecular_Formula>
C27H42F2O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.3203714

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   10.2644   12.3511    0.0000 F   0  0
   11.0794   12.3511    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  1
  3 28  1  6
 10 29  2  0
 22 30  1  0
 22 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020137

> <Synonyms>
LMST03020137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020137

> <Canonical_Smiles>
CC(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27780

> <Molecular_Formula>
C27H42F2O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.3152864

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4372    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  2  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4372    6.6892    0.0000 C   0  0
    6.4372    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4372    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4372   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6453    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6453    0.0000 C   0  0
   11.3777   10.4229    0.0000 C   0  0
    7.7675   11.4488    0.0000 C   0  0
    7.8744    6.6744    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    5.0148    0.0000 O   0  0
    5.0000    6.6744    0.0000 F   0  0
    5.0000    5.8594    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  1
  1 29  1  1
  4 30  1  0
  4 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020138

> <Synonyms>
LMST03020138

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020138

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(=C)[C@@H](O)C[C@@H](O)C3(F)F)\CCC[C@]12C

> <MMDid>
27781

> <Molecular_Formula>
C27H42F2O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.3152864

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3777   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6744    0.0000 F   0  0
    7.8743    5.8594    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  4 27  2  0
  1 28  1  1
  3 29  1  6
 10 30  1  0
 10 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020139

> <Synonyms>
LMST03020139

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020139

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(=C)[C@@H](O)C[C@H](O)C3(F)F)\CCC[C@]12C

> <MMDid>
27782

> <Molecular_Formula>
C27H42F2O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.3152864

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   12.0834   10.8304    0.0000 O   0  0
    9.5587   10.5321    0.0000 F   0  0
   10.3736   10.5321    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 21 30  1  0
 21 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020140

> <Synonyms>
LMST03020140

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020140

> <Canonical_Smiles>
C[C@H](CC(F)(F)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27783

> <Molecular_Formula>
C27H42F2O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.3152864

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2378    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2378    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2378    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   12.0834   10.8304    0.0000 O   0  0
   10.2644   12.3511    0.0000 F   0  0
   11.0793   12.3511    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 22 30  1  0
 22 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020141

> <Synonyms>
LMST03020141

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020141

> <Canonical_Smiles>
C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27784

> <Molecular_Formula>
C27H42F2O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.3152864

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1694    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7060    5.4225    0.0000 C   0  0  1  0  0  0
    5.7060    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1694    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2619    9.2018    0.0000 C   0  0
    9.2619   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7684   11.4509    0.0000 C   0  0
    5.0001    5.0148    0.0000 O   0  0
    7.8753    6.6749    0.0000 C   0  0
   12.0858   10.8323    0.0000 O   0  0
    7.8753    5.0148    0.0000 O   0  0
    5.0000    6.6749    0.0000 F   0  0
    5.0000    5.8597    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
  1 30  1  1
  4 31  1  0
  4 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020142

> <Synonyms>
LMST03020142

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020142

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C(=C)[C@@H](O)C[C@H](O)C3(F)F)\CCC[C@]12C

> <MMDid>
27785

> <Molecular_Formula>
C27H42F2O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.3102014

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
    7.8753    5.0148    0.0000 O   0  0
    5.0000    6.6749    0.0000 C   0  0
    7.8753    6.6749    0.0000 F   0  0
    7.8753    5.8597    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 23 28  1  0
  1 29  1  1
  4 30  2  0
 10 31  1  0
 10 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020143

> <Synonyms>
LMST03020143

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020143

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C(=C)[C@@H](O)C[C@H](O)C3(F)F)\CCC[C@]12C

> <MMDid>
27786

> <Molecular_Formula>
C27H42F2O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.3102014

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
   12.0858   10.8323    0.0000 O   0  0
    7.8753    5.0148    0.0000 O   0  0
    9.5602   10.5339    0.0000 F   0  0
   10.3754   10.5339    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
  1 30  1  1
 21 31  1  0
 21 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020144

> <Synonyms>
LMST03020144

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020144

> <Canonical_Smiles>
C[C@H](CC(F)(F)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27787

> <Molecular_Formula>
C27H42F2O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.3102014

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8496   10.0170    0.0000 C   0  0  1  0  0  0
    7.8496    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5557   10.4247    0.0000 C   0  0  2  0  0  0
    7.8496   10.6489    0.0000 C   0  0
    8.5557   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6737   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4509    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
   12.0858   10.8323    0.0000 O   0  0
    7.8753    5.0148    0.0000 O   0  0
   10.2661   12.3535    0.0000 F   0  0
   11.0813   12.3535    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
  1 30  1  1
 22 31  1  0
 22 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020145

> <Synonyms>
LMST03020145

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020145

> <Canonical_Smiles>
C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27788

> <Molecular_Formula>
C27H42F2O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.3102014

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.1663    5.4219    0.0000 C   0  0  1  0  0  0
    6.4356    5.0000    0.0000 C   0  0
    5.7049    5.4219    0.0000 C   0  0
    5.7049    6.2655    0.0000 C   0  0
    6.4356    6.6874    0.0000 C   0  0
    6.4356    7.5676    0.0000 C   0  0  3  0  0  0
    7.1407    7.9747    0.0000 C   0  0
    7.1407    8.7888    0.0000 C   0  0
    6.4356    9.1960    0.0000 C   0  0
    7.1663    6.2655    0.0000 C   0  0
    6.4356   10.0100    0.0000 C   0  0
    7.1407   10.4171    0.0000 C   0  0
    7.8457   10.0100    0.0000 C   0  0  1  0  0  0
    7.8457    9.1960    0.0000 C   0  0  1  0  0  0
    9.2558    9.1960    0.0000 C   0  0
    9.2558   10.0100    0.0000 C   0  0
    8.5508   10.4171    0.0000 C   0  0  2  0  0  0
    7.8457   10.6410    0.0000 C   0  0
    8.5508   11.2312    0.0000 C   0  0  1  0  0  0
    9.2558   11.6383    0.0000 C   0  0
    7.7644   11.4419    0.0000 C   0  0
    9.9608   11.2312    0.0000 C   0  0
   10.6658   11.6383    0.0000 C   0  0
   11.3708   11.2312    0.0000 C   0  0
   12.0759   11.6383    0.0000 C   0  0
   11.3708   10.4172    0.0000 C   0  0
   12.0759   10.8242    0.0000 O   0  0
    5.0000    6.6725    0.0000 C   0  0
    7.8712    5.0148    0.0000 O   0  0
    5.7306    7.9745    0.0000 O   0  0
    5.0000    7.4866    0.0000 O   0  0
   11.0729   12.3433    0.0000 F   0  0
   10.2588   12.3433    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  4
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
 24 27  1  0
  4 28  1  0
  1 29  1  1
  6 30  1  0
 28 31  1  0
 31 30  1  0
 23 32  1  0
 23 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020146

> <Synonyms>
LMST03020146

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020146

> <Canonical_Smiles>
C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27789

> <Molecular_Formula>
C27H42F2O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.3051164

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2236    5.4511    0.0000 C   0  0
    6.4423    5.0000    0.0000 C   0  0
    5.6611    5.4511    0.0000 C   0  0  1  0  0  0
    5.6611    6.3532    0.0000 C   0  0
    6.4423    6.8042    0.0000 C   0  0
    6.4423    7.7454    0.0000 C   0  0
    7.1963    8.1807    0.0000 C   0  0
    7.1963    9.0512    0.0000 C   0  0
    6.4423    9.4865    0.0000 C   0  0
    7.2236    6.3532    0.0000 C   0  0
    6.4423   10.3570    0.0000 C   0  0
    7.1963   10.7923    0.0000 C   0  0
    7.9501   10.3570    0.0000 C   0  0  1  0  0  0
    7.9501    9.4865    0.0000 C   0  0  1  0  0  0
    9.4579    9.4865    0.0000 C   0  0
    9.4579   10.3570    0.0000 C   0  0
    8.7041   10.7923    0.0000 C   0  0  2  0  0  0
    7.9501   11.0317    0.0000 C   0  0
    7.8848    6.7349    0.0000 C   0  0
    8.7041   11.4887    0.0000 C   0  0  2  0  0  0
    7.9951   11.6786    0.0000 C   0  0
    9.3072   11.8369    0.0000 C   0  0
    9.9103   11.4887    0.0000 C   0  0
   10.5134   11.8369    0.0000 C   0  0
   11.1164   11.4887    0.0000 C   0  0
   11.7196   11.8369    0.0000 C   0  0
   11.1164   10.9008    0.0000 C   0  0
    5.0000    5.0693    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020147

> <Synonyms>
LMST03020147

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020147

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27790

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  1  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020148

> <Synonyms>
LMST03020148

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020148

> <Canonical_Smiles>
CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27791

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  2  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  6
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020149

> <Synonyms>
LMST03020149

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020149

> <Canonical_Smiles>
CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27792

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2427    5.4549    0.0000 C   0  0  1  0  0  0
    6.4547    5.0000    0.0000 C   0  0
    5.6668    5.4549    0.0000 C   0  0  1  0  0  0
    5.6668    6.3648    0.0000 C   0  0
    6.4547    6.8197    0.0000 C   0  0
    6.4547    7.7689    0.0000 C   0  0
    7.2151    8.2080    0.0000 C   0  0
    7.2151    9.0859    0.0000 C   0  0
    6.4547    9.5250    0.0000 C   0  0
    7.2427    6.3648    0.0000 C   0  0
    6.4547   10.4029    0.0000 C   0  0
    7.2151   10.8420    0.0000 C   0  0
    7.9754   10.4029    0.0000 C   0  0  1  0  0  0
    7.9754    9.5250    0.0000 C   0  0  1  0  0  0
    9.4962    9.5250    0.0000 C   0  0
    9.4962   10.4029    0.0000 C   0  0
    8.7358   10.8420    0.0000 C   0  0  2  0  0  0
    7.9754   11.0835    0.0000 C   0  0
    7.9095    6.7498    0.0000 C   0  0
    8.7358   11.5443    0.0000 C   0  0  2  0  0  0
    8.0208   11.7359    0.0000 C   0  0
    9.3441   11.8955    0.0000 C   0  0
    9.9524   11.5443    0.0000 C   0  0
    7.9095    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.9524   10.9412    0.0000 C   0  0
   10.5284   10.6086    0.0000 C   0  0
   10.5284   10.0199    0.0000 C   0  0
   11.1040   10.9410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 24  1  1
  3 25  1  6
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020150

> <Synonyms>
LMST03020150

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020150

> <Canonical_Smiles>
CC(C)C\C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27793

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2262    5.4516    0.0000 C   0  0  2  0  0  0
    6.4440    5.0000    0.0000 C   0  0
    5.6619    5.4516    0.0000 C   0  0  1  0  0  0
    5.6619    6.3548    0.0000 C   0  0
    6.4440    6.8063    0.0000 C   0  0
    6.4440    7.7486    0.0000 C   0  0
    7.1989    8.1844    0.0000 C   0  0
    7.1989    9.0559    0.0000 C   0  0
    6.4440    9.4918    0.0000 C   0  0
    7.2262    6.3548    0.0000 C   0  0
    6.4440   10.3632    0.0000 C   0  0
    7.1989   10.7991    0.0000 C   0  0
    7.9535   10.3632    0.0000 C   0  0  1  0  0  0
    7.9535    9.4918    0.0000 C   0  0  1  0  0  0
    9.4631    9.4918    0.0000 C   0  0
    9.4631   10.3632    0.0000 C   0  0
    8.7084   10.7991    0.0000 C   0  0  2  0  0  0
    7.9535   11.0388    0.0000 C   0  0
    7.8881    6.7369    0.0000 C   0  0
    8.7084   11.4963    0.0000 C   0  0  2  0  0  0
    7.9986   11.6864    0.0000 C   0  0
    9.3122   11.8449    0.0000 C   0  0
    9.9160   11.4963    0.0000 C   0  0
    7.8881    5.0694    0.0000 O   0  0
    5.0000    5.0694    0.0000 O   0  0
    9.9160   10.8564    0.0000 C   0  0
   10.4815   10.5299    0.0000 C   0  0
   10.4815    9.8542    0.0000 C   0  0
   11.1228   10.9003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 24  1  6
  3 25  1  6
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020151

> <Synonyms>
LMST03020151

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020151

> <Canonical_Smiles>
CC(C)C\C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27794

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  1  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020153

> <Synonyms>
LMST03020153

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020153

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27795

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    6.5659    5.4521    0.0000 C   0  0  1  0  0  0
    5.7829    5.0000    0.0000 C   0  0
    5.0000    5.4521    0.0000 C   0  0
    5.0000    6.3562    0.0000 C   0  0
    5.7829    6.8082    0.0000 C   0  0
    5.7829    7.7515    0.0000 C   0  0
    6.5385    8.1878    0.0000 C   0  0
    6.5385    9.0602    0.0000 C   0  0
    5.7829    9.4965    0.0000 C   0  0
    6.5659    6.3562    0.0000 C   0  0
    5.7829   10.3689    0.0000 C   0  0
    6.5385   10.8052    0.0000 C   0  0
    7.2939   10.3689    0.0000 C   0  0  1  0  0  0
    7.2939    9.4965    0.0000 C   0  0  1  0  0  0
    8.8051    9.4965    0.0000 C   0  0
    8.8051   10.3689    0.0000 C   0  0
    8.0496   10.8052    0.0000 C   0  0  2  0  0  0
    7.2939   11.0451    0.0000 C   0  0
    7.2285    6.7388    0.0000 C   0  0
    8.0496   11.5031    0.0000 C   0  0  2  0  0  0
    7.3391   11.6934    0.0000 C   0  0
    8.6540   11.8520    0.0000 C   0  0
    9.2584   11.5031    0.0000 C   0  0
    9.8629   11.8520    0.0000 C   0  0
   10.4672   11.5031    0.0000 C   0  0
   11.0718   11.8520    0.0000 C   0  0
   10.4672   10.9139    0.0000 C   0  0
    7.2285    5.0695    0.0000 O   0  0
   11.1298   11.1205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020154

> <Synonyms>
LMST03020154

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020154

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@H](O)C3=C)\C=CC[C@]12C

> <MMDid>
27796

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2236    5.4511    0.0000 C   0  0
    6.4423    5.0000    0.0000 C   0  0
    5.6611    5.4511    0.0000 C   0  0  1  0  0  0
    5.6611    6.3532    0.0000 C   0  0
    6.4423    6.8042    0.0000 C   0  0
    6.4423    7.7454    0.0000 C   0  0
    7.1963    8.1807    0.0000 C   0  0
    7.1963    9.0512    0.0000 C   0  0
    6.4423    9.4865    0.0000 C   0  0
    7.2236    6.3532    0.0000 C   0  0
    6.4423   10.3570    0.0000 C   0  0
    7.1963   10.7923    0.0000 C   0  0
    7.9501   10.3570    0.0000 C   0  0  1  0  0  0
    7.9501    9.4865    0.0000 C   0  0  1  0  0  0
    9.4579    9.4865    0.0000 C   0  0
    9.4579   10.3570    0.0000 C   0  0
    8.7041   10.7923    0.0000 C   0  0
    7.9501   11.0317    0.0000 C   0  0
    7.8848    6.7349    0.0000 C   0  0
    8.7041   11.4887    0.0000 C   0  0  2  0  0  0
    7.9951   11.6786    0.0000 C   0  0
    9.3072   11.8369    0.0000 C   0  0
    9.9103   11.4887    0.0000 C   0  0
   10.5134   11.8369    0.0000 C   0  0
   11.1164   11.4887    0.0000 C   0  0
   11.7196   11.8369    0.0000 C   0  0
   11.1164   10.9008    0.0000 C   0  0
    5.0000    5.0693    0.0000 O   0  0
   11.7775   11.1070    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020155

> <Synonyms>
LMST03020155

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020155

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27797

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
   11.7924   11.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020156

> <Synonyms>
LMST03020156

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020156

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27798

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0  2  0  0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
    5.7829    9.1138    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  0
  9 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020157

> <Synonyms>
LMST03020157

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020157

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C

> <MMDid>
27799

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.9622    5.0000    0.0000 C   0  0
    8.7350    5.4462    0.0000 C   0  0
    8.7350    6.3384    0.0000 C   0  0
    7.9622    6.7846    0.0000 C   0  0
    7.9622    7.6768    0.0000 C   0  0
    8.7350    8.1230    0.0000 C   0  0
    9.5076    7.6768    0.0000 C   0  0  1  0  0  0
    9.5076    6.7846    0.0000 C   0  0  1  0  0  0
   11.0531    6.7846    0.0000 C   0  0
   11.0531    7.6768    0.0000 C   0  0
   10.2804    8.1230    0.0000 C   0  0  2  0  0  0
    9.5076    8.3684    0.0000 C   0  0
   10.2804    8.8368    0.0000 C   0  0  2  0  0  0
    9.5537    9.0314    0.0000 C   0  0
   10.8985    9.1936    0.0000 C   0  0
   11.5167    8.8368    0.0000 C   0  0
   12.1348    9.1936    0.0000 C   0  0
   12.7529    8.8368    0.0000 C   0  0
   13.3711    9.1936    0.0000 C   0  0
   12.7529    8.2342    0.0000 C   0  0
    7.1499    5.4689    0.0000 C   0  0
    7.1499    6.3790    0.0000 C   0  0
    6.3619    6.8340    0.0000 C   0  0
    5.5737    6.3790    0.0000 C   0  0
    5.5737    5.4689    0.0000 C   0  0  1  0  0  0
    6.3619    5.0140    0.0000 C   0  0
    6.3619    7.4236    0.0000 O   0  0
    5.0000    5.1377    0.0000 O   0  0
    7.6459    6.6653    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 13  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  3  8  1  0
  7 11  1  0
  7 12  1  1
 13 14  1  6
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 23 27  2  0
 25 28  1  1
 22 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020158

> <Synonyms>
LMST03020158

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020158

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)C(=O)C[C@H](O)C3

> <MMDid>
27800

> <Molecular_Formula>
C27H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.31848

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0  1  0  0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    7.9075    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.3411   12.5571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 22 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020159

> <Synonyms>
LMST03020159

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020159

> <Canonical_Smiles>
CC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27801

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   11.3776   12.0528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 22 30  1  0
 30 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020160

> <Synonyms>
LMST03020160

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020160

> <Canonical_Smiles>
C[C@H](CCC1OC1(C)C)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27802

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 30 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020161

> <Synonyms>
LMST03020161

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020161

> <Canonical_Smiles>
C[C@H](CCCC1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27803

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   11.3777   12.0528    0.0000 O   0  0
    9.5587   10.5321    0.0000 C   0  0
   10.3736   10.5321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 19 24  1  6
  3 25  1  6
 10 26  2  0
  1 27  1  1
 22 28  1  0
 28 23  1  0
 21 29  1  0
 21 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020162

> <Synonyms>
LMST03020162

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020162

> <Canonical_Smiles>
C[C@H](CC(C)(C)C1CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27804

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2411    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5218    0.0000 C   0  0
    7.2411    6.3638    0.0000 C   0  0
    6.4537   10.3991    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3991    0.0000 C   0  0  1  0  0  0
    7.9733    9.5218    0.0000 C   0  0  1  0  0  0
    9.4930    9.5218    0.0000 C   0  0
    9.4930   10.3991    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0792    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5567   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7724   11.8907    0.0000 C   0  0
   11.1645   10.9472    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   11.8308   11.1550    0.0000 O   0  0
    9.9489   10.8734    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
 23 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020163

> <Synonyms>
LMST03020163

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020163

> <Canonical_Smiles>
C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27805

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
 24 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020164

> <Synonyms>
LMST03020164

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020164

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27806

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.9712    5.0000    0.0000 C   0  0
    8.7462    5.4475    0.0000 C   0  0
    8.7462    6.3424    0.0000 C   0  0
    7.9712    6.7900    0.0000 C   0  0
    7.9712    7.6848    0.0000 C   0  0
    8.7462    8.1324    0.0000 C   0  0
    9.5211    7.6848    0.0000 C   0  0  1  0  0  0
    9.5211    6.7900    0.0000 C   0  0  1  0  0  0
   11.0712    6.7900    0.0000 C   0  0
   11.0712    7.6848    0.0000 C   0  0
   10.2962    8.1324    0.0000 C   0  0  2  0  0  0
    9.5211    8.3785    0.0000 C   0  0
   10.2962    8.8483    0.0000 C   0  0  2  0  0  0
    9.5674    9.0435    0.0000 C   0  0
   10.9162    9.2062    0.0000 C   0  0
   11.5362    8.8483    0.0000 C   0  0
   12.1563    9.2062    0.0000 C   0  0
   12.7762    8.8483    0.0000 C   0  0
   13.3963    9.2062    0.0000 C   0  0
   12.7762    8.2439    0.0000 C   0  0
    7.1565    5.4703    0.0000 C   0  0
    7.1565    6.3831    0.0000 C   0  0
    6.3660    6.8394    0.0000 C   0  0
    5.5755    6.3831    0.0000 C   0  0
    5.5755    5.4703    0.0000 C   0  0  2  0  0  0
    6.3660    5.0140    0.0000 C   0  0
    5.0000    5.1381    0.0000 O   0  0
    7.6539    6.6703    0.0000 C   0  0
    6.3660    7.4094    0.0000 O   0  0
   13.4364    8.4670    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 13  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  3  8  1  0
  7 11  1  0
  7 12  1  1
 13 14  1  6
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  6
 22 28  1  0
 23 29  2  0
 18 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020165

> <Synonyms>
LMST03020165

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020165

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)C(=O)C[C@@H](O)C3

> <MMDid>
27807

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0  1  0  0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    6.5418    8.6852    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  8 28  1  6
 25 29  1  0
  3 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020166

> <Synonyms>
LMST03020166

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020166

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(O)\C=C\C3=CC(=O)CCC3=C

> <MMDid>
27808

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2411    5.4546    0.0000 C   0  0  1  0  0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5218    0.0000 C   0  0
    7.2411    6.3638    0.0000 C   0  0
    6.4537   10.3991    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3991    0.0000 C   0  0  1  0  0  0
    7.9733    9.5218    0.0000 C   0  0  1  0  0  0
    9.4930    9.5218    0.0000 C   0  0
    9.4930   10.3991    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0792    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0  1  0  0  0
   10.5567   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7724   11.8907    0.0000 C   0  0
   11.1645   10.9472    0.0000 C   0  0
    7.9075    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.9489   10.8734    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 23 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020167

> <Synonyms>
LMST03020167

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020167

> <Canonical_Smiles>
C[C@H](C[C@H](O)CC(=C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27809

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0  1  0  0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  1  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    7.9075    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020168

> <Synonyms>
LMST03020168

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020168

> <Canonical_Smiles>
CC(C)[C@@H](O)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27810

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0  1  0  0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  2  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    7.9075    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020169

> <Synonyms>
LMST03020169

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020169

> <Canonical_Smiles>
CC(C)[C@H](O)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27811

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020170

> <Synonyms>
LMST03020170

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020170

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C=CC[C@]12C

> <MMDid>
27812

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  1  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
   11.7924   11.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020171

> <Synonyms>
LMST03020171

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020171

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27813

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020172

> <Synonyms>
LMST03020172

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020172

> <Canonical_Smiles>
C[C@H](\C=C\CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27814

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020173

> <Synonyms>
LMST03020173

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020173

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27815

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1724    5.4231    0.0000 C   0  0  1  0  0  0
    6.4397    5.0000    0.0000 C   0  0
    5.7069    5.4231    0.0000 C   0  0  1  0  0  0
    5.7069    6.2691    0.0000 C   0  0
    6.4397    6.6922    0.0000 C   0  0
    6.4325    8.3301    0.0000 C   0  0
    6.4325    9.1465    0.0000 C   0  0
    5.7254    9.5548    0.0000 C   0  0
    7.1724    6.2691    0.0000 C   0  0
    5.7254   10.3712    0.0000 C   0  0
    6.4325   10.7795    0.0000 C   0  0
    7.1394   10.3712    0.0000 C   0  0  1  0  0  0
    7.1394    9.5548    0.0000 C   0  0  1  0  0  0
    8.5536    9.5548    0.0000 C   0  0
    8.5536   10.3712    0.0000 C   0  0
    7.8466   10.7795    0.0000 C   0  0  2  0  0  0
    7.1394   11.0040    0.0000 C   0  0
    7.8466   11.5959    0.0000 C   0  0  1  0  0  0
    8.5536   12.0041    0.0000 C   0  0
    9.2606   11.5959    0.0000 C   0  0
    9.9676   12.0041    0.0000 C   0  0
   10.6746   11.5959    0.0000 C   0  0
   11.3817   12.0041    0.0000 C   0  0
   10.6746   10.7795    0.0000 C   0  0
    7.0580   11.8071    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8794    6.6773    0.0000 C   0  0
    7.8794    5.0149    0.0000 O   0  0
   11.3817   11.1877    0.0000 O   0  0
    6.4325    7.5137    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  2  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 22 24  1  0
 18 25  1  6
  3 26  1  6
  9 27  1  0
  1 28  1  1
 22 29  1  0
  6 30  3  0
 30  5  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020174

> <Synonyms>
LMST03020174

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020174

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CCC[C@]12C)C#CC3=C(C)[C@@H](O)C[C@H](O)C3

> <MMDid>
27816

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1724    5.4231    0.0000 C   0  0  2  0  0  0
    6.4397    5.0000    0.0000 C   0  0
    5.7069    5.4231    0.0000 C   0  0  2  0  0  0
    5.7069    6.2691    0.0000 C   0  0
    6.4397    6.6922    0.0000 C   0  0
    6.4325    8.3301    0.0000 C   0  0
    6.4325    9.1465    0.0000 C   0  0
    5.7254    9.5548    0.0000 C   0  0
    7.1724    6.2691    0.0000 C   0  0
    5.7254   10.3712    0.0000 C   0  0
    6.4325   10.7795    0.0000 C   0  0
    7.1394   10.3712    0.0000 C   0  0  1  0  0  0
    7.1394    9.5548    0.0000 C   0  0  1  0  0  0
    8.5536    9.5548    0.0000 C   0  0
    8.5536   10.3712    0.0000 C   0  0
    7.8466   10.7795    0.0000 C   0  0  2  0  0  0
    7.1394   11.0040    0.0000 C   0  0
    7.8466   11.5959    0.0000 C   0  0  1  0  0  0
    8.5536   12.0041    0.0000 C   0  0
    9.2606   11.5959    0.0000 C   0  0
    9.9676   12.0041    0.0000 C   0  0
   10.6746   11.5959    0.0000 C   0  0
   11.3817   12.0041    0.0000 C   0  0
   10.6746   10.7795    0.0000 C   0  0
    7.0580   11.8071    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8794    6.6773    0.0000 C   0  0
    7.8794    5.0149    0.0000 O   0  0
   11.3817   11.1877    0.0000 O   0  0
    6.4325    7.5137    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  2  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 22 24  1  0
 18 25  1  6
  3 26  1  1
  9 27  1  0
  1 28  1  6
 22 29  1  0
  6 30  3  0
 30  5  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020175

> <Synonyms>
LMST03020175

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020175

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CCC[C@]12C)C#CC3=C(C)[C@H](O)C[C@@H](O)C3

> <MMDid>
27817

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1603    5.4207    0.0000 C   0  0  1  0  0  0
    6.4316    5.0000    0.0000 C   0  0
    5.7030    5.4207    0.0000 C   0  0  1  0  0  0
    5.7030    6.2621    0.0000 C   0  0
    6.4316    6.6827    0.0000 C   0  0
    6.4316    7.5605    0.0000 C   0  0
    7.1348    7.9666    0.0000 C   0  0
    7.1348    8.7784    0.0000 C   0  0
    6.4316    9.1845    0.0000 C   0  0
    7.1603    6.2621    0.0000 C   0  0
    6.4316    9.9963    0.0000 C   0  0
    7.1348   10.4023    0.0000 C   0  0
    7.8379    9.9963    0.0000 C   0  0  1  0  0  0
    7.8379    9.1845    0.0000 C   0  0  1  0  0  0
    9.2442    9.1845    0.0000 C   0  0
    9.2442    9.9963    0.0000 C   0  0
    8.5411   10.4023    0.0000 C   0  0  2  0  0  0
    7.8379   10.6256    0.0000 C   0  0
    8.5411   11.2141    0.0000 C   0  0  1  0  0  0
    9.2441   11.6201    0.0000 C   0  0
    9.9472   11.2141    0.0000 C   0  0
   10.6503   11.6201    0.0000 C   0  0
   11.3534   11.2141    0.0000 C   0  0
   12.0565   11.6201    0.0000 C   0  0
   11.3534   10.4023    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8633    6.6679    0.0000 C   0  0
    7.8634    5.0148    0.0000 O   0  0
   12.0565   10.8082    0.0000 O   0  0
    9.2441   10.8082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  3 26  1  6
 10 27  2  0
  1 28  1  1
 23 29  1  0
 17 30  1  6
 19 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020176

> <Synonyms>
LMST03020176

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020176

> <Canonical_Smiles>
CC(C)(O)CCC[C@H]1C[C@@]12CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27818

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1603    5.4207    0.0000 C   0  0  1  0  0  0
    6.4316    5.0000    0.0000 C   0  0
    5.7030    5.4207    0.0000 C   0  0  1  0  0  0
    5.7030    6.2621    0.0000 C   0  0
    6.4316    6.6827    0.0000 C   0  0
    6.4316    7.5605    0.0000 C   0  0
    7.1348    7.9666    0.0000 C   0  0
    7.1348    8.7784    0.0000 C   0  0
    6.4316    9.1845    0.0000 C   0  0
    7.1603    6.2621    0.0000 C   0  0
    6.4316    9.9963    0.0000 C   0  0
    7.1348   10.4023    0.0000 C   0  0
    7.8379    9.9963    0.0000 C   0  0  1  0  0  0
    7.8379    9.1845    0.0000 C   0  0  1  0  0  0
    9.2442    9.1845    0.0000 C   0  0
    9.2442    9.9963    0.0000 C   0  0
    8.5411   10.4023    0.0000 C   0  0  2  0  0  0
    7.8379   10.6256    0.0000 C   0  0
    8.5411   11.2141    0.0000 C   0  0  1  0  0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8633    6.6679    0.0000 C   0  0
    7.8634    5.0148    0.0000 O   0  0
    9.2441   10.8082    0.0000 C   0  0
    7.8380   11.6201    0.0000 C   0  0
    7.1349   11.2141    0.0000 C   0  0
    6.4318   11.6201    0.0000 C   0  0
    5.7288   11.2141    0.0000 C   0  0
    5.0256   11.6201    0.0000 C   0  0
    5.7288   10.4023    0.0000 C   0  0
    5.0256   10.8082    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
  3 20  1  6
 10 21  2  0
  1 22  1  1
 17 23  1  6
 19 23  1  6
 24 19  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020177

> <Synonyms>
LMST03020177

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020177

> <Canonical_Smiles>
CC(C)(O)CCC[C@@H]1C[C@@]12CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27819

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  2  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020178

> <Synonyms>
LMST03020178

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020178

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27820

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  1  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020179

> <Synonyms>
LMST03020179

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020179

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27821

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2331    5.4531    0.0000 C   0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4531    0.0000 C   0  0
    5.6640    6.3591    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0  2  0  0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2331    6.3591    0.0000 C   0  0
    6.4485   10.3800    0.0000 C   0  0
    7.2057   10.8172    0.0000 C   0  0
    7.9627   10.3800    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3800    0.0000 C   0  0  1  0  0  0
    8.7199   10.8172    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0079   11.7073    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9312   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    5.0000    5.0696    0.0000 O   0  0
   10.1409   10.7634    0.0000 O   0  0
    5.7844    9.1224    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  0
 16 29  1  1
  9 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020180

> <Synonyms>
LMST03020180

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020180

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C

> <MMDid>
27822

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0  2  0  0  0
   11.3797   11.2399    0.0000 C   0  0  2  0  0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   10.6738   12.4627    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  6
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  1
 30 24  1  0
 22 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020181

> <Synonyms>
LMST03020181

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020181

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)[C@@]1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27823

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0  2  0  0  0
   11.3797   11.2399    0.0000 C   0  0  1  0  0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   10.6738   12.4627    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  1
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  6
 30 24  1  0
 22 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020182

> <Synonyms>
LMST03020182

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020182

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)[C@]1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27824

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0  1  0  0  0
   11.3797   11.2399    0.0000 C   0  0  2  0  0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   10.6738   12.4627    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  6
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  1
 30 24  1  0
 22 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020183

> <Synonyms>
LMST03020183

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020183

> <Canonical_Smiles>
C[C@H](CC[C@H](O)[C@@]1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27825

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0  1  0  0  0
   11.3797   11.2399    0.0000 C   0  0  1  0  0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   10.6738   12.4627    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 23 24  1  1
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  6
 30 24  1  0
 22 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020184

> <Synonyms>
LMST03020184

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020184

> <Canonical_Smiles>
C[C@H](CC[C@H](O)[C@]1(C)CO1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27826

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.2438    5.4552    0.0000 C   0  0  1  0  0  0
    6.4554    5.0000    0.0000 C   0  0
    5.6672    5.4552    0.0000 C   0  0  1  0  0  0
    5.6672    6.3654    0.0000 C   0  0
    6.4554    6.8205    0.0000 C   0  0
    6.4554    7.7703    0.0000 C   0  0
    7.2162    8.2094    0.0000 C   0  0
    7.2162    9.0878    0.0000 C   0  0
    6.4554    9.5270    0.0000 C   0  0
    7.2438    6.3654    0.0000 C   0  0
    6.4554   10.4054    0.0000 C   0  0
    7.2162   10.8447    0.0000 C   0  0
    7.9767   10.4054    0.0000 C   0  0  1  0  0  0
    7.9767    9.5270    0.0000 C   0  0  1  0  0  0
    9.4982    9.5270    0.0000 C   0  0
    9.4982   10.4054    0.0000 C   0  0
    8.7374   10.8447    0.0000 C   0  0  2  0  0  0
    7.9767   11.0863    0.0000 C   0  0
    7.9108    6.7507    0.0000 C   0  0
    8.7374   11.5473    0.0000 C   0  0  2  0  0  0
    8.0222   11.7390    0.0000 C   0  0
    9.3461   11.8988    0.0000 C   0  0
    9.9547   11.5473    0.0000 C   0  0
   10.5632   11.8988    0.0000 C   0  0
   11.1716   11.5473    0.0000 C   0  0
   11.7803   11.8988    0.0000 C   0  0
   11.1716   10.9541    0.0000 C   0  0
    7.9108    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
   11.8387   11.1622    0.0000 O   0  0
    7.3097   11.4714    0.0000 O   0  0
    6.4554    7.5631    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
 18 31  2  0
  5 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020185

> <Synonyms>
LMST03020185

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020185

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3(C)C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C=O

> <MMDid>
27827

> <Molecular_Formula>
C28H45O4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.331785

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2177    8.2118    0.0000 C   0  0
    7.2177    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2453    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2177   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5014    9.5303    0.0000 C   0  0
    9.5014   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0906    0.0000 C   0  0
    7.9129    6.7518    0.0000 C   0  0
    8.7402   11.5520    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5520    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0
   11.1760   11.5520    0.0000 C   0  0
   11.7851   11.9036    0.0000 C   0  0
   11.1760   10.9584    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
   11.8436   11.1666    0.0000 O   0  0
   10.5672   12.5712    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
 24 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020186

> <Synonyms>
LMST03020186

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020186

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27828

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2532    5.4571    0.0000 C   0  0
    6.4615    5.0000    0.0000 C   0  0
    5.6699    5.4571    0.0000 C   0  0  1  0  0  0
    5.6699    6.3712    0.0000 C   0  0
    6.4615    6.8282    0.0000 C   0  0
    6.4615    7.7819    0.0000 C   0  0
    7.2255    8.2230    0.0000 C   0  0
    7.2255    9.1050    0.0000 C   0  0
    6.4615    9.5461    0.0000 C   0  0
    7.2532    6.3712    0.0000 C   0  0
    6.4615   10.4282    0.0000 C   0  0
    7.2255   10.8693    0.0000 C   0  0
    7.9893   10.4282    0.0000 C   0  0  1  0  0  0
    7.9893    9.5461    0.0000 C   0  0  1  0  0  0
    9.5172    9.5461    0.0000 C   0  0
    9.5172   10.4282    0.0000 C   0  0
    8.7533   10.8693    0.0000 C   0  0  2  0  0  0
    7.9893   11.1118    0.0000 C   0  0
    7.9231    6.7580    0.0000 C   0  0
    8.7533   11.5749    0.0000 C   0  0  2  0  0  0
    8.0349   11.7674    0.0000 C   0  0
    9.3644   11.9277    0.0000 C   0  0
    9.9755   11.5749    0.0000 C   0  0  1  0  0  0
   10.5866   11.9277    0.0000 C   0  0
   11.1976   11.5749    0.0000 C   0  0
   11.8089   11.9277    0.0000 C   0  0
   11.1976   10.9792    0.0000 C   0  0
    5.0000    5.0702    0.0000 O   0  0
    9.9755   10.9050    0.0000 O   0  0
   11.8675   11.1881    0.0000 O   0  0
   10.5866   12.5977    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 23 29  1  1
 25 30  1  0
 24 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020187

> <Synonyms>
LMST03020187

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020187

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27829

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.0558    5.4170    0.0000 C   0  0
    6.3335    5.0000    0.0000 C   0  0
    5.6112    5.4170    0.0000 C   0  0  1  0  0  0
    5.6112    6.2511    0.0000 C   0  0
    6.3335    6.6681    0.0000 C   0  0
    6.3335    7.5382    0.0000 C   0  0
    7.0305    7.9407    0.0000 C   0  0
    7.0305    8.7455    0.0000 C   0  0
    6.3335    9.1479    0.0000 C   0  0
    7.0558    6.2511    0.0000 C   0  0
    6.3335    9.9527    0.0000 C   0  0
    7.0305   10.3552    0.0000 C   0  0
    7.7274    9.9527    0.0000 C   0  0  1  0  0  0
    7.7274    9.1479    0.0000 C   0  0  1  0  0  0
    9.1215    9.1479    0.0000 C   0  0
    9.1215    9.9527    0.0000 C   0  0
    8.4245   10.3552    0.0000 C   0  0  2  0  0  0
    7.7274   10.5765    0.0000 C   0  0
    7.6671    6.6040    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4245   11.1599    0.0000 C   0  0  1  0  0  0
    9.1214   11.5623    0.0000 C   0  0
    7.6472   11.3682    0.0000 C   0  0
    9.8184   11.1599    0.0000 C   0  0  1  0  0  0
   10.5154   11.5623    0.0000 C   0  0
   11.2123   11.1599    0.0000 C   0  0  2  0  0  0
   11.9093   11.5623    0.0000 C   0  0
   11.2123   10.3552    0.0000 C   0  0  3  0  0  0
   11.9093   10.7575    0.0000 O   0  0
    9.8184   10.3552    0.0000 O   0  0
   11.9093    9.9528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  1
 30 28  1  0
 28 31  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020188

> <Synonyms>
LMST03020188

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020188

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@@](C)(O)C(O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
27830

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2454    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2178    8.2118    0.0000 C   0  0
    7.2178    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2454    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2178   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5015    9.5303    0.0000 C   0  0
    9.5015   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0905    0.0000 C   0  0
    7.9129    6.7519    0.0000 C   0  0
    8.7402   11.5521    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5521    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0  2  0  0  0
   11.1761   11.5521    0.0000 C   0  0
   11.7852   11.9036    0.0000 C   0  0
   11.1761   10.9584    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
   10.5672   12.5712    0.0000 O   0  0
   11.8437   11.1666    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020189

> <Synonyms>
LMST03020189

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020189

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27831

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2177    8.2118    0.0000 C   0  0
    7.2177    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2453    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2177   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5014    9.5303    0.0000 C   0  0
    9.5014   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0906    0.0000 C   0  0
    7.9129    6.7518    0.0000 C   0  0
    8.7402   11.5520    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5520    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0  1  0  0  0
   11.1760   11.5520    0.0000 C   0  0
   11.7851   11.9036    0.0000 C   0  0
   11.1760   10.9584    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
   10.5672   12.5712    0.0000 O   0  0
   11.8436   11.1666    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020190

> <Synonyms>
LMST03020190

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020190

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27832

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0  1  0  0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
   12.4269   11.4956    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020191

> <Synonyms>
LMST03020191

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020191

> <Canonical_Smiles>
C[C@H](\C=C\C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27833

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0  2  0  0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
   12.4269   11.4956    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  1
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020192

> <Synonyms>
LMST03020192

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020192

> <Canonical_Smiles>
C[C@H](\C=C\C[C@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27834

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.0572    5.4173    0.0000 C   0  0  1  0  0  0
    6.3344    5.0000    0.0000 C   0  0
    5.6116    5.4173    0.0000 C   0  0  1  0  0  0
    5.6116    6.2519    0.0000 C   0  0
    6.3344    6.6691    0.0000 C   0  0
    6.3344    7.5398    0.0000 C   0  0
    7.0319    7.9426    0.0000 C   0  0
    7.0319    8.7479    0.0000 C   0  0
    6.3344    9.1506    0.0000 C   0  0
    7.0572    6.2519    0.0000 C   0  0
    6.3344    9.9559    0.0000 C   0  0
    7.0319   10.3586    0.0000 C   0  0
    7.7292    9.9559    0.0000 C   0  0  1  0  0  0
    7.7292    9.1506    0.0000 C   0  0  1  0  0  0
    9.1242    9.1506    0.0000 C   0  0
    9.1242    9.9559    0.0000 C   0  0
    8.4267   10.3586    0.0000 C   0  0  2  0  0  0
    7.7292   10.5801    0.0000 C   0  0
    7.6688    6.6050    0.0000 C   0  0
    5.0000    5.0641    0.0000 O   0  0
    8.4267   11.1639    0.0000 C   0  0  1  0  0  0
    9.1241   11.5666    0.0000 C   0  0
    7.6489   11.3724    0.0000 C   0  0
    9.8216   11.1639    0.0000 C   0  0  1  0  0  0
   10.5189   11.5666    0.0000 C   0  0
   11.2163   11.1639    0.0000 C   0  0  2  0  0  0
   11.9138   11.5666    0.0000 C   0  0
   11.2163   10.3587    0.0000 C   0  0  3  0  0  0
   11.9138   10.7613    0.0000 O   0  0
    9.8216   10.3586    0.0000 O   0  0
   11.9138    9.9560    0.0000 O   0  0
    7.7545    5.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 24 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  1
 24 30  1  1
 30 28  1  0
 28 31  1  4
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020193

> <Synonyms>
LMST03020193

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020193

> <Canonical_Smiles>
C[C@H](C[C@H]1C[C@@](C)(O)C(O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27835

> <Molecular_Formula>
C27H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.303225

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0  2  0  0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    9.9678   10.4248    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   10.6738   12.4627    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 21 30  1  6
 23 31  1  0
 22 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020194

> <Synonyms>
LMST03020194

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020194

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27836

> <Molecular_Formula>
C27H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.303225

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0  1  0  0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    9.9678   10.4248    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   10.6738   12.4627    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 21 30  1  1
 23 31  1  0
 22 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020195

> <Synonyms>
LMST03020195

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020195

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27837

> <Molecular_Formula>
C27H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.303225

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.2373    0.0000 C   0  0  2  0  0  0
    6.4371    5.8150    0.0000 C   0  0  2  0  0  0
    5.7057    6.2373    0.0000 C   0  0  1  0  0  0
    5.7057    7.0818    0.0000 C   0  0
    6.4371    7.5041    0.0000 C   0  0
    6.4371    8.3852    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    7.1430    9.6078    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1686    7.0818    0.0000 C   0  0
    6.4371   10.8303    0.0000 C   0  0
    7.1430   11.2379    0.0000 C   0  0
    7.8487   10.8303    0.0000 C   0  0  1  0  0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    9.2604   10.0154    0.0000 C   0  0
    9.2604   10.8303    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  2  0  0  0
    7.8487   11.4620    0.0000 C   0  0
    8.5546   12.0528    0.0000 C   0  0  1  0  0  0
    9.2603   12.4603    0.0000 C   0  0
    9.9661   12.0528    0.0000 C   0  0
   10.6719   12.4603    0.0000 C   0  0
   11.3776   12.0528    0.0000 C   0  0
   12.0834   12.4603    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
    7.7674   12.2638    0.0000 C   0  0
    5.0000    5.8298    0.0000 O   0  0
    7.8743    7.4893    0.0000 C   0  0
    7.8743    5.8298    0.0000 O   0  0
    6.4371    5.0000    0.0000 Cl  0  0
   12.0834   11.6453    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  6
  2 30  1  1
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020196

> <Synonyms>
LMST03020196

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020196

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](Cl)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27838

> <Molecular_Formula>
C27H43ClO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.29007271

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8722    6.6731    0.0000 C   0  0
    5.7308    7.9756    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  6 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020197

> <Synonyms>
LMST03020197

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020197

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C(=C/3\C[C@@H](O)CCC3=C)\F)\CCC[C@]12C

> <MMDid>
27839

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8722    6.6731    0.0000 C   0  0
    7.8722    7.4875    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020198

> <Synonyms>
LMST03020198

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020198

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/CC[C@@H](C3)O)=C\F)\CCC[C@]12C

> <MMDid>
27840

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8722    6.6731    0.0000 C   0  0
    8.6588    6.4624    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020199

> <Synonyms>
LMST03020199

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020199

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/CC[C@@H](C3)O)=C/F)\CCC[C@]12C

> <MMDid>
27841

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0  1  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1415    7.9758    0.0000 C   0  0
    7.1415    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1415   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    5.0000    6.6731    0.0000 C   0  0
    7.8722    5.0148    0.0000 O   0  0
    5.0000    7.4874    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  4 27  2  0
  1 28  1  1
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020200

> <Synonyms>
LMST03020200

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020200

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\CC[C@@H](C3)O)=C/F)\CCC[C@]12C

> <MMDid>
27842

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.8723    5.4220    0.0000 C   0  0  1  0  0  0
    7.1413    5.0000    0.0000 C   0  0
    6.4105    5.4220    0.0000 C   0  0
    6.4105    6.2660    0.0000 C   0  0
    7.1413    6.6879    0.0000 C   0  0
    7.1413    7.5685    0.0000 C   0  0
    7.8467    7.9758    0.0000 C   0  0
    7.8467    8.7901    0.0000 C   0  0
    7.1413    9.1974    0.0000 C   0  0
    7.8723    6.2660    0.0000 C   0  0
    7.1413   10.0118    0.0000 C   0  0
    7.8467   10.4190    0.0000 C   0  0
    8.5519   10.0118    0.0000 C   0  0  1  0  0  0
    8.5519    9.1974    0.0000 C   0  0  1  0  0  0
    9.9626    9.1974    0.0000 C   0  0
    9.9626   10.0118    0.0000 C   0  0
    9.2573   10.4190    0.0000 C   0  0  2  0  0  0
    8.5519   10.6430    0.0000 C   0  0
    9.2573   11.2334    0.0000 C   0  0  1  0  0  0
    9.9626   11.6406    0.0000 C   0  0
   10.6678   11.2334    0.0000 C   0  0
   11.3731   11.6406    0.0000 C   0  0
   12.0784   11.2334    0.0000 C   0  0
   12.7836   11.6406    0.0000 C   0  0
   12.0784   10.4190    0.0000 C   0  0
    8.4707   11.4442    0.0000 C   0  0
    5.7052    6.6731    0.0000 C   0  0
    8.5775    5.0148    0.0000 O   0  0
    5.0000    6.2659    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  4 27  2  0
  1 28  1  1
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020201

> <Synonyms>
LMST03020201

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020201

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\CC[C@@H](C3)O)=C\F)\CCC[C@]12C

> <MMDid>
27843

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0  3  0  0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8722    6.6731    0.0000 C   0  0
    9.2573   12.4549    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 20 29  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020202

> <Synonyms>
LMST03020202

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020202

> <Canonical_Smiles>
CC(C)CCC(F)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27844

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  1  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
    7.8733    5.0148    0.0000 O   0  0
    8.5788    6.2664    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020203

> <Synonyms>
LMST03020203

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020203

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/[C@H](C[C@@H](C3)O)O)=C/F)\CCC[C@]12C

> <MMDid>
27845

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  1  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
    7.8733    5.0148    0.0000 O   0  0
    7.8733    7.4884    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 28 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020204

> <Synonyms>
LMST03020204

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020204

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/[C@H](C[C@@H](C3)O)O)=C\F)\CCC[C@]12C

> <MMDid>
27846

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.8733    5.4222    0.0000 C   0  0  2  0  0  0
    7.1421    5.0000    0.0000 C   0  0
    6.4110    5.4222    0.0000 C   0  0  2  0  0  0
    6.4110    6.2665    0.0000 C   0  0
    7.1421    6.6886    0.0000 C   0  0
    7.1421    7.5694    0.0000 C   0  0
    7.8478    7.9769    0.0000 C   0  0
    7.8478    8.7915    0.0000 C   0  0
    7.1421    9.1990    0.0000 C   0  0
    7.8733    6.2665    0.0000 C   0  0
    7.1421   10.0136    0.0000 C   0  0
    7.8478   10.4210    0.0000 C   0  0
    8.5532   10.0136    0.0000 C   0  0  1  0  0  0
    8.5532    9.1990    0.0000 C   0  0  1  0  0  0
    9.9644    9.1990    0.0000 C   0  0
    9.9644   10.0136    0.0000 C   0  0
    9.2588   10.4210    0.0000 C   0  0  2  0  0  0
    8.5532   10.6451    0.0000 C   0  0
    9.2588   11.2357    0.0000 C   0  0  1  0  0  0
    9.9644   11.6430    0.0000 C   0  0
   10.6699   11.2357    0.0000 C   0  0
   11.3754   11.6430    0.0000 C   0  0
   12.0810   11.2357    0.0000 C   0  0
   12.7865   11.6430    0.0000 C   0  0
   12.0810   10.4210    0.0000 C   0  0
    8.4719   11.4466    0.0000 C   0  0
    5.7055    5.0148    0.0000 O   0  0
    8.5788    5.0148    0.0000 O   0  0
    5.7055    6.6737    0.0000 C   0  0
    5.0000    6.2664    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  1
  1 28  1  6
  4 29  2  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020205

> <Synonyms>
LMST03020205

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020205

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\[C@@H](C[C@H](C3)O)O)=C\F)\CCC[C@]12C

> <MMDid>
27847

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  2  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  2  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    5.0148    0.0000 O   0  0
    5.0000    6.6737    0.0000 C   0  0
    5.0000    7.4884    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  1
  1 28  1  6
  4 29  2  0
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020206

> <Synonyms>
LMST03020206

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020206

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\[C@@H](C[C@H](C3)O)O)=C/F)\CCC[C@]12C

> <MMDid>
27848

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  1  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5533   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5533   11.2357    0.0000 C   0  0  1  0  0  0
    9.2588   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
    7.8733    5.0148    0.0000 O   0  0
   12.0810   10.8284    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020207

> <Synonyms>
LMST03020207

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020207

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27849

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5533   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5533   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0  2  0  0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
   12.0810   10.8284    0.0000 F   0  0
   10.6699   12.4576    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 22 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020208

> <Synonyms>
LMST03020208

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020208

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27850

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0  1  0  0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5534   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5534   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 F   0  0
    7.8733    6.6737    0.0000 C   0  0
   12.0810   10.8284    0.0000 O   0  0
    7.8733    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
  1 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020209

> <Synonyms>
LMST03020209

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020209

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](F)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27851

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5533   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5533   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0  3  0  0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
   12.0810   10.8284    0.0000 O   0  0
   10.6699   12.4576    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 22 30  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020210

> <Synonyms>
LMST03020210

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020210

> <Canonical_Smiles>
C[C@H](CCC(F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27852

> <Molecular_Formula>
C27H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.3247082

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0  2  0  0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3777   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   10.6719   12.4603    0.0000 O   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0835   10.8304    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 22 29  1  1
  1 30  1  1
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020211

> <Synonyms>
LMST03020211

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020211

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27853

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
    8.5801    6.2668    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 28 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020212

> <Synonyms>
LMST03020212

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020212

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/[C@H](C[C@@H](C3)O)O)=C/F)\CCC[C@]12C

> <MMDid>
27854

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3777   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0835   10.8304    0.0000 O   0  0
    7.8743    7.4892    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 28 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020213

> <Synonyms>
LMST03020213

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020213

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/[C@H](C[C@@H](C3)O)O)=C\F)\CCC[C@]12C

> <MMDid>
27855

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.8743    5.4223    0.0000 C   0  0  1  0  0  0
    7.1429    5.0000    0.0000 C   0  0
    6.4115    5.4223    0.0000 C   0  0  1  0  0  0
    6.4115    6.2669    0.0000 C   0  0
    7.1429    6.6892    0.0000 C   0  0
    7.1429    7.5703    0.0000 C   0  0
    7.8488    7.9779    0.0000 C   0  0
    7.8488    8.7928    0.0000 C   0  0
    7.1429    9.2004    0.0000 C   0  0
    7.8743    6.2669    0.0000 C   0  0
    7.1429   10.0154    0.0000 C   0  0
    7.8488   10.4229    0.0000 C   0  0
    8.5545   10.0154    0.0000 C   0  0  1  0  0  0
    8.5545    9.2004    0.0000 C   0  0  1  0  0  0
    9.9661    9.2004    0.0000 C   0  0
    9.9661   10.0154    0.0000 C   0  0
    9.2603   10.4229    0.0000 C   0  0  2  0  0  0
    8.5545   10.6470    0.0000 C   0  0
    9.2603   11.2379    0.0000 C   0  0  1  0  0  0
    9.9661   11.6453    0.0000 C   0  0
   10.6719   11.2379    0.0000 C   0  0
   11.3776   11.6453    0.0000 C   0  0
   12.0834   11.2379    0.0000 C   0  0
   12.7892   11.6453    0.0000 C   0  0
   12.0834   10.4229    0.0000 C   0  0
    8.4731   11.4488    0.0000 C   0  0
    5.7057    5.0148    0.0000 O   0  0
    8.5801    5.0148    0.0000 O   0  0
   12.7892   10.8304    0.0000 O   0  0
    5.7057    6.6743    0.0000 C   0  0
    5.0000    6.2668    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  4 30  2  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020214

> <Synonyms>
LMST03020214

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020214

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\[C@H](C[C@@H](C3)O)O)=C\F)\CCC[C@]12C

> <MMDid>
27856

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3777   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0835   10.8304    0.0000 O   0  0
    5.0000    6.6743    0.0000 C   0  0
    5.0000    7.4892    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  4 30  2  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020215

> <Synonyms>
LMST03020215

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020215

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\[C@H](C[C@@H](C3)O)O)=C/F)\CCC[C@]12C

> <MMDid>
27857

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0  2  0  0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6454    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
   10.6719   12.4602    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 22 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020216

> <Synonyms>
LMST03020216

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020216

> <Canonical_Smiles>
C[C@H](CC[C@@H](F)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27858

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.5625    5.4511    0.0000 C   0  0  1  0  0  0
    5.7812    5.0000    0.0000 C   0  0
    5.0000    5.4511    0.0000 C   0  0
    5.0000    6.3532    0.0000 C   0  0
    5.7812    6.8042    0.0000 C   0  0
    5.7812    7.7454    0.0000 C   0  0
    6.5352    8.1807    0.0000 C   0  0
    6.5352    9.0512    0.0000 C   0  0
    5.7812    9.4865    0.0000 C   0  0
    6.5625    6.3532    0.0000 C   0  0
    5.7812   10.3570    0.0000 C   0  0
    6.5352   10.7923    0.0000 C   0  0
    7.2890   10.3570    0.0000 C   0  0  1  0  0  0
    7.2890    9.4865    0.0000 C   0  0  1  0  0  0
    8.7968    9.4865    0.0000 C   0  0
    8.7968   10.3570    0.0000 C   0  0
    8.0429   10.7923    0.0000 C   0  0  2  0  0  0
    7.2890   11.0317    0.0000 C   0  0
    7.2236    6.7349    0.0000 C   0  0
    8.0429   11.4887    0.0000 C   0  0  2  0  0  0
    7.3340   11.6786    0.0000 C   0  0
    8.6460   11.8369    0.0000 C   0  0
    9.2491   11.4887    0.0000 C   0  0
    9.8522   11.8369    0.0000 C   0  0
   10.4552   11.4887    0.0000 C   0  0
   11.0584   11.8369    0.0000 C   0  0
   10.4552   10.9008    0.0000 C   0  0
    7.2236    5.0693    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020217

> <Synonyms>
LMST03020217

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020217

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27859

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2236    5.4511    0.0000 C   0  0
    6.4423    5.0000    0.0000 C   0  0
    5.6611    5.4511    0.0000 C   0  0  2  0  0  0
    5.6611    6.3532    0.0000 C   0  0
    6.4423    6.8042    0.0000 C   0  0
    6.4423    7.7454    0.0000 C   0  0
    7.1963    8.1807    0.0000 C   0  0
    7.1963    9.0512    0.0000 C   0  0
    6.4423    9.4865    0.0000 C   0  0
    7.2236    6.3532    0.0000 C   0  0
    6.4423   10.3570    0.0000 C   0  0
    7.1963   10.7923    0.0000 C   0  0
    7.9501   10.3570    0.0000 C   0  0  1  0  0  0
    7.9501    9.4865    0.0000 C   0  0  1  0  0  0
    9.4579    9.4865    0.0000 C   0  0
    9.4579   10.3570    0.0000 C   0  0
    8.7041   10.7923    0.0000 C   0  0  2  0  0  0
    7.9501   11.0317    0.0000 C   0  0
    7.8848    6.7349    0.0000 C   0  0
    8.7041   11.4887    0.0000 C   0  0  2  0  0  0
    7.9951   11.6786    0.0000 C   0  0
    9.3072   11.8369    0.0000 C   0  0
    9.9103   11.4887    0.0000 C   0  0
   10.5134   11.8369    0.0000 C   0  0
   11.1164   11.4887    0.0000 C   0  0
   11.7196   11.8369    0.0000 C   0  0
   11.1164   10.9008    0.0000 C   0  0
    5.0000    5.0693    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020219

> <Synonyms>
LMST03020219

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020219

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27860

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1898    5.4529    0.0000 C   0  0  2  0  0  0
    6.4053    5.0000    0.0000 C   0  0
    5.6208    5.4529    0.0000 C   0  0
    5.6208    6.3588    0.0000 C   0  0
    6.4053    6.8118    0.0000 C   0  0
    6.4053    7.7569    0.0000 C   0  0
    7.1624    8.1940    0.0000 C   0  0
    7.1624    9.0682    0.0000 C   0  0
    6.4053    9.5053    0.0000 C   0  0
    7.1898    6.3588    0.0000 C   0  0
    6.4053   10.3794    0.0000 C   0  0
    7.1624   10.8166    0.0000 C   0  0
    7.9193   10.3794    0.0000 C   0  0  1  0  0  0
    7.9193    9.5053    0.0000 C   0  0  1  0  0  0
    9.4335    9.5053    0.0000 C   0  0
    9.4335   10.3794    0.0000 C   0  0
    8.6765   10.8166    0.0000 C   0  0  2  0  0  0
    7.9193   11.0570    0.0000 C   0  0
    8.6765   11.5159    0.0000 C   0  0  2  0  0  0
    7.9646   11.7066    0.0000 C   0  0
    9.2821   11.8655    0.0000 C   0  0
    9.8877   11.5159    0.0000 C   0  0
   10.4933   11.8655    0.0000 C   0  0
   11.0988   11.5159    0.0000 C   0  0
   11.7046   11.8655    0.0000 C   0  0
   11.0988   10.9255    0.0000 C   0  0
    5.0000    6.7173    0.0000 C   0  0
    7.7981    5.1017    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  4 27  2  0
  1 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020221

> <Synonyms>
LMST03020221

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020221

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27861

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2099    5.4483    0.0000 C   0  0
    6.4334    5.0000    0.0000 C   0  0
    5.6571    5.4483    0.0000 C   0  0  1  0  0  0
    5.6571    6.3448    0.0000 C   0  0
    6.4334    6.7931    0.0000 C   0  0
    6.4334    7.7285    0.0000 C   0  0
    7.1828    8.1611    0.0000 C   0  0
    7.1828    9.0262    0.0000 C   0  0
    6.4334    9.4589    0.0000 C   0  0
    7.2099    6.3448    0.0000 C   0  0
    6.4334   10.3239    0.0000 C   0  0
    7.1828   10.7566    0.0000 C   0  0
    7.9319   10.3239    0.0000 C   0  0  1  0  0  0
    7.9319    9.4589    0.0000 C   0  0
    9.4304    9.4589    0.0000 C   0  0
    9.4304   10.3239    0.0000 C   0  0
    8.6812   10.7566    0.0000 C   0  0  2  0  0  0
    7.9319   10.9945    0.0000 C   0  0
    7.8670    6.7242    0.0000 C   0  0
    8.6812   11.4487    0.0000 C   0  0  2  0  0  0
    7.9767   11.6374    0.0000 C   0  0
    9.2806   11.7947    0.0000 C   0  0
    9.8800   11.4487    0.0000 C   0  0
   10.4794   11.7947    0.0000 C   0  0
   11.0786   11.4487    0.0000 C   0  0
   11.6781   11.7947    0.0000 C   0  0
   11.0786   10.8644    0.0000 C   0  0
    5.0000    5.0689    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020224

> <Synonyms>
LMST03020224

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020224

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[C@]12C)\C=C\C3=C(C)CC[C@H](O)C3

> <MMDid>
27862

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2253    5.4520    0.0000 C   0  0  1  0  0  0
    6.4425    5.0000    0.0000 C   0  0
    5.6601    5.4520    0.0000 C   0  0
    5.6601    6.3557    0.0000 C   0  0
    6.4425    6.8074    0.0000 C   0  0
    6.4425    7.7502    0.0000 C   0  0
    7.1978    8.1863    0.0000 C   0  0
    7.1978    9.0583    0.0000 C   0  0
    6.4425    9.4944    0.0000 C   0  0
    7.2253    6.3557    0.0000 C   0  0
    6.4425   10.3664    0.0000 C   0  0
    7.1978   10.8025    0.0000 C   0  0
    7.9529   10.3664    0.0000 C   0  0  1  0  0  0
    7.9529    9.4944    0.0000 C   0  0  1  0  0  0
    9.4634    9.4944    0.0000 C   0  0
    9.4634   10.3664    0.0000 C   0  0
    8.7082   10.8025    0.0000 C   0  0  2  0  0  0
    7.9529   11.0422    0.0000 C   0  0
    8.7082   11.5001    0.0000 C   0  0  2  0  0  0
    7.9982   11.6902    0.0000 C   0  0
    9.3125   11.8489    0.0000 C   0  0
    9.9166   11.5001    0.0000 C   0  0
   10.5207   11.8489    0.0000 C   0  0
   11.1248   11.5001    0.0000 C   0  0
   11.7290   11.8489    0.0000 C   0  0
   11.1248   10.9110    0.0000 C   0  0
    7.8486    5.0921    0.0000 O   0  0
    5.0000    6.7367    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  1
  4 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020225

> <Synonyms>
LMST03020225

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020225

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CC=C3C)\CCC[C@]12C

> <MMDid>
27863

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2236    5.4511    0.0000 C   0  0
    6.4423    5.0000    0.0000 C   0  0
    5.6611    5.4511    0.0000 C   0  0  1  0  0  0
    5.6611    6.3532    0.0000 C   0  0
    6.4423    6.8042    0.0000 C   0  0
    6.4423    7.7454    0.0000 C   0  0
    7.1963    8.1807    0.0000 C   0  0
    7.1963    9.0512    0.0000 C   0  0
    6.4423    9.4865    0.0000 C   0  0
    7.2236    6.3532    0.0000 C   0  0
    6.4423   10.3570    0.0000 C   0  0
    7.1963   10.7923    0.0000 C   0  0
    7.9501   10.3570    0.0000 C   0  0  1  0  0  0
    7.9501    9.4865    0.0000 C   0  0  1  0  0  0
    9.4579    9.4865    0.0000 C   0  0
    9.4579   10.3570    0.0000 C   0  0
    8.7041   10.7923    0.0000 C   0  0  2  0  0  0
    7.9501   11.0317    0.0000 C   0  0
    7.8848    6.7349    0.0000 C   0  0
    8.7041   11.4887    0.0000 C   0  0  2  0  0  0
    7.9951   11.6786    0.0000 C   0  0
    9.3072   11.8369    0.0000 C   0  0
    9.9103   11.4887    0.0000 C   0  0
   10.5134   11.8369    0.0000 C   0  0
   11.1164   11.4887    0.0000 C   0  0
   11.7196   11.8369    0.0000 C   0  0
   11.1164   10.9008    0.0000 C   0  0
    5.0000    5.0693    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020226

> <Synonyms>
LMST03020226

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020226

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)C\C=C/3\C[C@@H](O)CCC3=C

> <MMDid>
27864

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    7.1710    5.4228    0.0000 C   0  0  1  0  0  0
    6.4387    5.0000    0.0000 C   0  0
    5.7065    5.4228    0.0000 C   0  0
    5.7065    6.2683    0.0000 C   0  0
    6.4387    6.6910    0.0000 C   0  0
    7.5533    7.8385    0.0000 C   0  0
    6.8466    8.2465    0.0000 C   0  0  2  0  0  0
    7.1710    6.2683    0.0000 C   0  0
    6.8466    9.0624    0.0000 C   0  0
    7.5533    9.4704    0.0000 C   0  0
    8.2598    9.0624    0.0000 C   0  0  1  0  0  0
    8.2598    8.2465    0.0000 C   0  0  1  0  0  0
    9.6730    8.2465    0.0000 C   0  0
    9.6730    9.0624    0.0000 C   0  0
    8.9664    9.4704    0.0000 C   0  0  2  0  0  0
    8.2598    9.6948    0.0000 C   0  0
    8.9664   10.2863    0.0000 C   0  0  1  0  0  0
    9.6730   10.6942    0.0000 C   0  0
   10.3795   10.2863    0.0000 C   0  0
   11.0861   10.6942    0.0000 C   0  0
   11.7927   10.2863    0.0000 C   0  0
   12.4992   10.6942    0.0000 C   0  0
   11.7927    9.4704    0.0000 C   0  0
    8.1784   10.4974    0.0000 C   0  0
    7.8775    5.0149    0.0000 O   0  0
    5.0000    6.6762    0.0000 C   0  0
    7.1454    7.1320    0.0000 C   0  0
    6.4386    7.5399    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  1  0
  7  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
  1  8  1  0
  5  8  1  0
  6 12  1  0
 11 15  1  0
 11 16  1  1
 15 17  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 21 23  1  0
 17 24  1  6
  1 25  1  1
  4 26  1  0
  6 27  2  0
  7 28  1  0
 28 27  1  0
 28  5  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020227

> <Synonyms>
LMST03020227

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020227

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H]([C@H]3CC[C@]12C)C4=C(C)CC[C@H](O)C4

> <MMDid>
27865

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    5.7543    8.5565    0.0000 C   0  0
    5.7543    9.4274    0.0000 C   0  0
    5.0000    9.8629    0.0000 C   0  0
    5.0000   10.7337    0.0000 C   0  0
    5.7543   11.1693    0.0000 C   0  0
    6.5085   10.7337    0.0000 C   0  0  1  0  0  0
    6.5085    9.8629    0.0000 C   0  0  1  0  0  0
    8.0170    9.8629    0.0000 C   0  0
    8.0170   10.7337    0.0000 C   0  0
    7.2628   11.1693    0.0000 C   0  0  2  0  0  0
    6.5085   11.4088    0.0000 C   0  0
    7.2628   11.8659    0.0000 C   0  0  2  0  0  0
    6.5536   12.0560    0.0000 C   0  0
    7.8662   12.2143    0.0000 C   0  0
    8.4695   11.8659    0.0000 C   0  0
    9.0729   12.2143    0.0000 C   0  0
    9.6762   11.8659    0.0000 C   0  0
   10.2796   12.2143    0.0000 C   0  0
    9.6762   11.2778    0.0000 C   0  0
    5.7543    7.5438    0.0000 C   0  0
    6.3461    7.1119    0.0000 C   0  0
    6.3461    6.1517    0.0000 C   0  0
    7.1776    5.6716    0.0000 C   0  0  2  0  0  0
    8.0091    6.1517    0.0000 C   0  0
    8.0091    7.1119    0.0000 C   0  0
    7.1776    7.5919    0.0000 C   0  0
    7.1776    8.3093    0.0000 C   0  0
    7.1776    5.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  1
 10 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  2  7  1  0
  6 10  1  0
  6 11  1  1
 12 13  1  6
  1 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 23 28  1  6
 20 21  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020228

> <Synonyms>
LMST03020228

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020228

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=C=CC3=C(C)CC[C@H](O)C3)CCC[C@]12C

> <MMDid>
27866

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    7.9754    6.2404    0.0000 C   0  0  1  0  0  0
    8.6916    6.6540    0.0000 C   0  0
    8.6916    7.4810    0.0000 C   0  0
    7.9754    7.8945    0.0000 C   0  0
    7.9754    8.7214    0.0000 C   0  0
    8.6916    9.1350    0.0000 C   0  0
    9.4077    8.7214    0.0000 C   0  0  1  0  0  0
    9.4077    7.8945    0.0000 C   0  0  1  0  0  0
   10.8402    7.8945    0.0000 C   0  0
   10.8402    8.7214    0.0000 C   0  0
   10.1240    9.1350    0.0000 C   0  0  2  0  0  0
    9.4077    9.3624    0.0000 C   0  0
   10.1240    9.9620    0.0000 C   0  0  1  0  0  0
   10.8402   10.3755    0.0000 C   0  0
   11.5563    9.9620    0.0000 C   0  0
   12.2725   10.3755    0.0000 C   0  0
   12.9887    9.9620    0.0000 C   0  0
   13.7048   10.3755    0.0000 C   0  0
   12.9887    9.1350    0.0000 C   0  0
    9.3252   10.1760    0.0000 C   0  0
    7.1484    6.2404    0.0000 C   0  0
    7.1484    5.4135    0.0000 C   0  0
    7.9754    5.4135    0.0000 C   0  0
    6.4323    6.6539    0.0000 C   0  0
    5.7161    6.2404    0.0000 C   0  0  2  0  0  0
    5.7161    5.4135    0.0000 C   0  0
    6.4323    5.0000    0.0000 C   0  0
    5.0000    6.6538    0.0000 O   0  0
  1  2  1  6
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
  3  8  1  0
  7 11  1  0
  7 12  1  1
 11 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 17 19  1  0
 13 20  1  6
  1 21  1  0
 21 22  2  0
  1 23  1  0
 23 22  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020230

> <Synonyms>
LMST03020230

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020230

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3CC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27867

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  1  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020231

> <Synonyms>
LMST03020231

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020231

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27868

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  1  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  2  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020232

> <Synonyms>
LMST03020232

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020232

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27869

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2331    5.4530    0.0000 C   0  0  1  0  0  0
    6.4484    5.0000    0.0000 C   0  0
    5.6639    5.4530    0.0000 C   0  0  1  0  0  0
    5.6639    6.3589    0.0000 C   0  0
    6.4484    6.8119    0.0000 C   0  0
    6.4484    7.7570    0.0000 C   0  0
    7.2056    8.1942    0.0000 C   0  0
    7.2056    9.0683    0.0000 C   0  0
    6.4484    9.5055    0.0000 C   0  0
    7.2331    6.3589    0.0000 C   0  0
    6.4484   10.3797    0.0000 C   0  0
    7.2056   10.8169    0.0000 C   0  0
    7.9626   10.3797    0.0000 C   0  0  1  0  0  0
    7.9626    9.5055    0.0000 C   0  0  1  0  0  0
    9.4768    9.5055    0.0000 C   0  0
    9.4768   10.3797    0.0000 C   0  0
    8.7197   10.8169    0.0000 C   0  0  2  0  0  0
    7.9626   11.0573    0.0000 C   0  0
    8.7197   11.5162    0.0000 C   0  0  2  0  0  0
    8.0078   11.7069    0.0000 C   0  0
    9.3254   11.8658    0.0000 C   0  0
    9.9311   11.5162    0.0000 C   0  0
   10.5367   11.8658    0.0000 C   0  0
   11.1423   11.5162    0.0000 C   0  0
   11.7480   11.8658    0.0000 C   0  0
   11.1423   10.9258    0.0000 C   0  0
    7.8970    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
    5.0493    6.7138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  1
  3 28  1  6
  4 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020233

> <Synonyms>
LMST03020233

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020233

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27870

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2384    5.4540    0.0000 C   0  0  2  0  0  0
    6.4519    5.0000    0.0000 C   0  0
    5.6655    5.4540    0.0000 C   0  0  1  0  0  0
    5.6655    6.3621    0.0000 C   0  0
    6.4519    6.8162    0.0000 C   0  0
    6.4519    7.7636    0.0000 C   0  0
    7.2109    8.2018    0.0000 C   0  0
    7.2109    9.0781    0.0000 C   0  0
    6.4519    9.5163    0.0000 C   0  0
    7.2384    6.3621    0.0000 C   0  0
    6.4519   10.3925    0.0000 C   0  0
    7.2109   10.8307    0.0000 C   0  0
    7.9696   10.3925    0.0000 C   0  0  1  0  0  0
    7.9696    9.5163    0.0000 C   0  0  1  0  0  0
    9.4875    9.5163    0.0000 C   0  0
    9.4875   10.3925    0.0000 C   0  0
    8.7286   10.8307    0.0000 C   0  0  2  0  0  0
    7.9696   11.0717    0.0000 C   0  0
    8.7286   11.5317    0.0000 C   0  0  2  0  0  0
    8.0150   11.7229    0.0000 C   0  0
    9.3357   11.8822    0.0000 C   0  0
    9.9428   11.5317    0.0000 C   0  0
   10.5499   11.8822    0.0000 C   0  0
   11.1569   11.5317    0.0000 C   0  0
   11.7641   11.8822    0.0000 C   0  0
   11.1569   10.9399    0.0000 C   0  0
    7.9039    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    5.1074    6.6844    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  6
  3 28  1  6
  4 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020234

> <Synonyms>
LMST03020234

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020234

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27871

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  2  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  6
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020235

> <Synonyms>
LMST03020235

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020235

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27872

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0  2  0  0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  2  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    7.8911    5.0695    0.0000 O   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  6
  3 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020236

> <Synonyms>
LMST03020236

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020236

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27873

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2388    5.4541    0.0000 C   0  0  1  0  0  0
    6.4521    5.0000    0.0000 C   0  0
    5.6656    5.4541    0.0000 C   0  0  2  0  0  0
    5.6656    6.3624    0.0000 C   0  0
    6.4521    6.8165    0.0000 C   0  0
    6.4521    7.7641    0.0000 C   0  0
    7.2113    8.2024    0.0000 C   0  0
    7.2113    9.0788    0.0000 C   0  0
    6.4521    9.5171    0.0000 C   0  0
    7.2388    6.3624    0.0000 C   0  0
    6.4521   10.3935    0.0000 C   0  0
    7.2113   10.8318    0.0000 C   0  0
    7.9702   10.3935    0.0000 C   0  0  1  0  0  0
    7.9702    9.5171    0.0000 C   0  0  1  0  0  0
    9.4883    9.5171    0.0000 C   0  0
    9.4883   10.3935    0.0000 C   0  0
    8.7293   10.8318    0.0000 C   0  0  2  0  0  0
    7.9702   11.0728    0.0000 C   0  0
    8.7293   11.5329    0.0000 C   0  0  2  0  0  0
    8.0155   11.7241    0.0000 C   0  0
    9.3365   11.8834    0.0000 C   0  0
    9.9437   11.5329    0.0000 C   0  0
   10.5509   11.8834    0.0000 C   0  0
   11.1580   11.5329    0.0000 C   0  0
   11.7653   11.8834    0.0000 C   0  0
   11.1580   10.9410    0.0000 C   0  0
    7.9044    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    5.1116    6.6822    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  1
  3 28  1  1
  4 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020237

> <Synonyms>
LMST03020237

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020237

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27874

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2349    5.4534    0.0000 C   0  0  2  0  0  0
    6.4497    5.0000    0.0000 C   0  0
    5.6645    5.4534    0.0000 C   0  0  2  0  0  0
    5.6645    6.3600    0.0000 C   0  0
    6.4497    6.8134    0.0000 C   0  0
    6.4497    7.7593    0.0000 C   0  0
    7.2075    8.1969    0.0000 C   0  0
    7.2075    9.0718    0.0000 C   0  0
    6.4497    9.5093    0.0000 C   0  0
    7.2349    6.3600    0.0000 C   0  0
    6.4497   10.3842    0.0000 C   0  0
    7.2075   10.8218    0.0000 C   0  0
    7.9651   10.3842    0.0000 C   0  0  1  0  0  0
    7.9651    9.5093    0.0000 C   0  0  1  0  0  0
    9.4806    9.5093    0.0000 C   0  0
    9.4806   10.3842    0.0000 C   0  0
    8.7229   10.8218    0.0000 C   0  0  2  0  0  0
    7.9651   11.0624    0.0000 C   0  0
    8.7229   11.5217    0.0000 C   0  0  2  0  0  0
    8.0103   11.7125    0.0000 C   0  0
    9.3290   11.8716    0.0000 C   0  0
    9.9352   11.5217    0.0000 C   0  0
   10.5414   11.8716    0.0000 C   0  0
   11.1474   11.5217    0.0000 C   0  0
   11.7537   11.8716    0.0000 C   0  0
   11.1474   10.9308    0.0000 C   0  0
    7.8994    5.0697    0.0000 O   0  0
    5.0000    5.0697    0.0000 O   0  0
    5.0698    6.7034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  6
  3 28  1  1
  4 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020238

> <Synonyms>
LMST03020238

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020238

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27875

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2367    6.1187    0.0000 C   0  0
    6.4508    5.6650    0.0000 C   0  0  2  0  0  0
    5.6650    6.1187    0.0000 C   0  0  1  0  0  0
    5.6650    7.0261    0.0000 C   0  0
    6.4508    7.4799    0.0000 C   0  0
    6.4508    8.4265    0.0000 C   0  0
    7.2092    8.8644    0.0000 C   0  0
    7.2092    9.7400    0.0000 C   0  0
    6.4508   10.1779    0.0000 C   0  0
    7.2367    7.0261    0.0000 C   0  0
    6.4508   11.0535    0.0000 C   0  0
    7.2092   11.4914    0.0000 C   0  0
    7.9674   11.0535    0.0000 C   0  0  1  0  0  0
    7.9674   10.1779    0.0000 C   0  0  1  0  0  0
    9.4841   10.1779    0.0000 C   0  0
    9.4841   11.0535    0.0000 C   0  0
    8.7258   11.4914    0.0000 C   0  0  2  0  0  0
    7.9674   11.7322    0.0000 C   0  0
    7.9017    7.4101    0.0000 C   0  0
    8.7258   12.1918    0.0000 C   0  0  2  0  0  0
    8.0127   12.3829    0.0000 C   0  0
    9.3325   12.5421    0.0000 C   0  0
    9.9391   12.1918    0.0000 C   0  0
   10.5458   12.5421    0.0000 C   0  0
   11.1523   12.1918    0.0000 C   0  0
   11.7590   12.5421    0.0000 C   0  0
   11.1523   11.6005    0.0000 C   0  0
    6.4508    5.0000    0.0000 O   0  0
    5.0000    5.7347    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  1
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020239

> <Synonyms>
LMST03020239

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020239

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](O)CC3=C)\CCC[C@]12C

> <MMDid>
27876

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2367    6.1187    0.0000 C   0  0
    6.4508    5.6650    0.0000 C   0  0  1  0  0  0
    5.6650    6.1187    0.0000 C   0  0  1  0  0  0
    5.6650    7.0261    0.0000 C   0  0
    6.4508    7.4799    0.0000 C   0  0
    6.4508    8.4265    0.0000 C   0  0
    7.2092    8.8644    0.0000 C   0  0
    7.2092    9.7400    0.0000 C   0  0
    6.4508   10.1779    0.0000 C   0  0
    7.2367    7.0261    0.0000 C   0  0
    6.4508   11.0535    0.0000 C   0  0
    7.2092   11.4914    0.0000 C   0  0
    7.9674   11.0535    0.0000 C   0  0  1  0  0  0
    7.9674   10.1779    0.0000 C   0  0  1  0  0  0
    9.4841   10.1779    0.0000 C   0  0
    9.4841   11.0535    0.0000 C   0  0
    8.7258   11.4914    0.0000 C   0  0  2  0  0  0
    7.9674   11.7322    0.0000 C   0  0
    7.9017    7.4101    0.0000 C   0  0
    8.7258   12.1918    0.0000 C   0  0  2  0  0  0
    8.0127   12.3829    0.0000 C   0  0
    9.3325   12.5421    0.0000 C   0  0
    9.9391   12.1918    0.0000 C   0  0
   10.5458   12.5421    0.0000 C   0  0
   11.1523   12.1918    0.0000 C   0  0
   11.7590   12.5421    0.0000 C   0  0
   11.1523   11.6005    0.0000 C   0  0
    6.4508    5.0000    0.0000 O   0  0
    5.0000    5.7347    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  6
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020240

> <Synonyms>
LMST03020240

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020240

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](O)CC3=C)\CCC[C@]12C

> <MMDid>
27877

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    6.5659    5.4521    0.0000 C   0  0  1  0  0  0
    5.7829    5.0000    0.0000 C   0  0
    5.0000    5.4521    0.0000 C   0  0
    5.0000    6.3562    0.0000 C   0  0
    5.7829    6.8082    0.0000 C   0  0
    5.7829    7.7514    0.0000 C   0  0
    6.5386    8.1877    0.0000 C   0  0
    6.5386    9.0601    0.0000 C   0  0
    5.7829    9.4964    0.0000 C   0  0
    6.5659    6.3562    0.0000 C   0  0
    5.7829   10.3688    0.0000 C   0  0
    6.5386   10.8051    0.0000 C   0  0
    7.2940   10.3688    0.0000 C   0  0  1  0  0  0
    7.2940    9.4964    0.0000 C   0  0  1  0  0  0
    8.8052    9.4964    0.0000 C   0  0
    8.8052   10.3688    0.0000 C   0  0
    8.0496   10.8051    0.0000 C   0  0  2  0  0  0
    7.2940   11.0450    0.0000 C   0  0
    7.2285    6.7387    0.0000 C   0  0
    8.0496   11.5030    0.0000 C   0  0  2  0  0  0
    7.3391   11.6933    0.0000 C   0  0
    8.6541   11.8519    0.0000 C   0  0
    9.2585   11.5030    0.0000 C   0  0
    9.8629   11.8519    0.0000 C   0  0
   10.4672   11.5030    0.0000 C   0  0
   11.0718   11.8519    0.0000 C   0  0
   10.4672   10.9138    0.0000 C   0  0
    7.2285    5.0695    0.0000 O   0  0
   11.1298   11.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020241

> <Synonyms>
LMST03020241

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020241

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27878

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0  2  0  0  0
    6.4455    9.4964    0.0000 C   0  0  1  0  0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
    5.7829    9.1138    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  0
  9 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020242

> <Synonyms>
LMST03020242

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020242

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@]12C

> <MMDid>
27879

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2367    5.4537    0.0000 C   0  0
    6.4508    5.0000    0.0000 C   0  0
    5.6650    5.4537    0.0000 C   0  0  1  0  0  0
    5.6650    6.3611    0.0000 C   0  0
    6.4508    6.8148    0.0000 C   0  0
    6.4508    7.7615    0.0000 C   0  0
    7.2092    8.1994    0.0000 C   0  0
    7.2092    9.0750    0.0000 C   0  0
    6.4508    9.5129    0.0000 C   0  0
    7.2367    6.3611    0.0000 C   0  0
    6.4508   10.3885    0.0000 C   0  0
    7.2092   10.8264    0.0000 C   0  0
    7.9674   10.3885    0.0000 C   0  0  1  0  0  0
    7.9674    9.5129    0.0000 C   0  0  1  0  0  0
    9.4842    9.5129    0.0000 C   0  0
    9.4842   10.3885    0.0000 C   0  0
    8.7259   10.8264    0.0000 C   0  0  2  0  0  0
    7.9674   11.0671    0.0000 C   0  0
    7.9017    6.7451    0.0000 C   0  0
    8.7259   11.5269    0.0000 C   0  0  2  0  0  0
    8.0128   11.7179    0.0000 C   0  0
    9.3325   11.8771    0.0000 C   0  0  2  0  0  0
    9.9391   11.5269    0.0000 C   0  0
   10.5458   11.8771    0.0000 C   0  0
   11.1523   11.5269    0.0000 C   0  0
   11.7591   11.8771    0.0000 C   0  0
   11.1523   10.9355    0.0000 C   0  0
    5.0000    5.0697    0.0000 O   0  0
    9.3325   12.5421    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 22 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020243

> <Synonyms>
LMST03020243

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020243

> <Canonical_Smiles>
CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27880

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2367    5.4537    0.0000 C   0  0
    6.4508    5.0000    0.0000 C   0  0
    5.6650    5.4537    0.0000 C   0  0  1  0  0  0
    5.6650    6.3611    0.0000 C   0  0
    6.4508    6.8148    0.0000 C   0  0
    6.4508    7.7615    0.0000 C   0  0
    7.2092    8.1994    0.0000 C   0  0
    7.2092    9.0750    0.0000 C   0  0
    6.4508    9.5129    0.0000 C   0  0
    7.2367    6.3611    0.0000 C   0  0
    6.4508   10.3885    0.0000 C   0  0
    7.2092   10.8264    0.0000 C   0  0
    7.9674   10.3885    0.0000 C   0  0  1  0  0  0
    7.9674    9.5129    0.0000 C   0  0  1  0  0  0
    9.4842    9.5129    0.0000 C   0  0
    9.4842   10.3885    0.0000 C   0  0
    8.7259   10.8264    0.0000 C   0  0  2  0  0  0
    7.9674   11.0671    0.0000 C   0  0
    7.9017    6.7451    0.0000 C   0  0
    8.7259   11.5269    0.0000 C   0  0  2  0  0  0
    8.0128   11.7179    0.0000 C   0  0
    9.3325   11.8771    0.0000 C   0  0
    9.9391   11.5269    0.0000 C   0  0
   10.5458   11.8771    0.0000 C   0  0  2  0  0  0
   11.1523   11.5269    0.0000 C   0  0
   11.7591   11.8771    0.0000 C   0  0
   11.1523   10.9355    0.0000 C   0  0
    5.0000    5.0697    0.0000 O   0  0
   10.5458   12.5421    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020244

> <Synonyms>
LMST03020244

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020244

> <Canonical_Smiles>
CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27881

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2367    5.4537    0.0000 C   0  0
    6.4508    5.0000    0.0000 C   0  0
    5.6650    5.4537    0.0000 C   0  0  1  0  0  0
    5.6650    6.3611    0.0000 C   0  0
    6.4508    6.8148    0.0000 C   0  0
    6.4508    7.7615    0.0000 C   0  0
    7.2092    8.1994    0.0000 C   0  0
    7.2092    9.0750    0.0000 C   0  0
    6.4508    9.5129    0.0000 C   0  0
    7.2367    6.3611    0.0000 C   0  0
    6.4508   10.3885    0.0000 C   0  0
    7.2092   10.8264    0.0000 C   0  0
    7.9674   10.3885    0.0000 C   0  0  1  0  0  0
    7.9674    9.5129    0.0000 C   0  0  1  0  0  0
    9.4842    9.5129    0.0000 C   0  0
    9.4842   10.3885    0.0000 C   0  0
    8.7259   10.8264    0.0000 C   0  0  2  0  0  0
    7.9674   11.0671    0.0000 C   0  0
    7.9017    6.7451    0.0000 C   0  0
    8.7259   11.5269    0.0000 C   0  0  2  0  0  0
    8.0128   11.7179    0.0000 C   0  0
    9.3325   11.8771    0.0000 C   0  0
    9.9391   11.5269    0.0000 C   0  0
   10.5458   11.8771    0.0000 C   0  0  1  0  0  0
   11.1523   11.5269    0.0000 C   0  0
   11.7591   11.8771    0.0000 C   0  0
   11.1523   10.9355    0.0000 C   0  0
    5.0000    5.0697    0.0000 O   0  0
   10.5458   12.5421    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020245

> <Synonyms>
LMST03020245

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020245

> <Canonical_Smiles>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27882

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  2  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
   11.7924   11.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020247

> <Synonyms>
LMST03020247

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020247

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27883

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1639    5.4214    0.0000 C   0  0  1  0  0  0
    6.4340    5.0000    0.0000 C   0  0
    5.7042    5.4214    0.0000 C   0  0
    5.7042    6.2642    0.0000 C   0  0
    6.4340    6.6855    0.0000 C   0  0
    6.4340    7.5647    0.0000 C   0  0  1  0  0  0
    7.1383    7.9714    0.0000 C   0  0
    7.1383    8.7846    0.0000 C   0  0
    6.4340    9.1913    0.0000 C   0  0
    7.1639    6.2642    0.0000 C   0  0
    6.4340   10.0045    0.0000 C   0  0
    7.1383   10.4112    0.0000 C   0  0
    7.8426   10.0045    0.0000 C   0  0  1  0  0  0
    7.8426    9.1913    0.0000 C   0  0  1  0  0  0
    9.2512    9.1913    0.0000 C   0  0
    9.2512   10.0045    0.0000 C   0  0
    8.5469   10.4112    0.0000 C   0  0  2  0  0  0
    7.8426   10.6348    0.0000 C   0  0
    8.5469   11.2244    0.0000 C   0  0  1  0  0  0
    9.2511   11.6310    0.0000 C   0  0
    7.7614   11.4349    0.0000 C   0  0
    9.9554   11.2244    0.0000 C   0  0
   10.6596   11.6310    0.0000 C   0  0
   11.3638   11.2244    0.0000 C   0  0
   12.0681   11.6310    0.0000 C   0  0
   11.3638   10.4112    0.0000 C   0  0
    5.0000    6.6707    0.0000 C   0  0
    7.8681    5.0148    0.0000 O   0  0
    5.7298    7.9713    0.0000 O   0  0
    5.0000    7.4839    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
  4 27  1  0
  1 28  1  1
  6 29  1  0
 27 30  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020248

> <Synonyms>
LMST03020248

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020248

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H]3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27884

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1639    5.4214    0.0000 C   0  0  1  0  0  0
    6.4340    5.0000    0.0000 C   0  0
    5.7042    5.4214    0.0000 C   0  0
    5.7042    6.2642    0.0000 C   0  0
    6.4340    6.6855    0.0000 C   0  0
    6.4340    7.5647    0.0000 C   0  0  2  0  0  0
    7.1383    7.9714    0.0000 C   0  0
    7.1383    8.7846    0.0000 C   0  0
    6.4340    9.1913    0.0000 C   0  0
    7.1639    6.2642    0.0000 C   0  0
    6.4340   10.0045    0.0000 C   0  0
    7.1383   10.4112    0.0000 C   0  0
    7.8426   10.0045    0.0000 C   0  0  1  0  0  0
    7.8426    9.1913    0.0000 C   0  0  1  0  0  0
    9.2512    9.1913    0.0000 C   0  0
    9.2512   10.0045    0.0000 C   0  0
    8.5469   10.4112    0.0000 C   0  0  2  0  0  0
    7.8426   10.6348    0.0000 C   0  0
    8.5469   11.2244    0.0000 C   0  0  1  0  0  0
    9.2511   11.6310    0.0000 C   0  0
    7.7614   11.4349    0.0000 C   0  0
    9.9554   11.2244    0.0000 C   0  0
   10.6596   11.6310    0.0000 C   0  0
   11.3638   11.2244    0.0000 C   0  0
   12.0681   11.6310    0.0000 C   0  0
   11.3638   10.4112    0.0000 C   0  0
    5.0000    6.6707    0.0000 C   0  0
    7.8681    5.0148    0.0000 O   0  0
    5.7298    7.9713    0.0000 O   0  0
    5.0000    7.4839    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 24 26  1  0
  4 27  1  0
  1 28  1  1
  6 29  1  0
 27 30  1  0
 30 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020249

> <Synonyms>
LMST03020249

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020249

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27885

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.3292    5.4209    0.0000 C   0  0  1  0  0  0
    6.6002    5.0000    0.0000 C   0  0
    5.8712    5.4209    0.0000 C   0  0
    5.8712    6.2627    0.0000 C   0  0
    6.6002    6.6835    0.0000 C   0  0
    6.6002    7.5617    0.0000 C   0  0  1  0  0  0
    7.3037    7.9679    0.0000 C   0  0
    7.3037    8.7801    0.0000 C   0  0
    6.6002    9.1863    0.0000 C   0  0
    7.3292    6.2627    0.0000 C   0  0
    6.6002    9.9986    0.0000 C   0  0
    7.3037   10.4047    0.0000 C   0  0
    8.0070    9.9986    0.0000 C   0  0  1  0  0  0
    8.0070    9.1863    0.0000 C   0  0  1  0  0  0
    9.4139    9.1863    0.0000 C   0  0
    9.4139    9.9986    0.0000 C   0  0
    8.7106   10.4047    0.0000 C   0  0  2  0  0  0
    8.0070   10.6281    0.0000 C   0  0
    8.7106   11.2170    0.0000 C   0  0  1  0  0  0
    9.4139   11.6231    0.0000 C   0  0
    7.9260   11.4272    0.0000 C   0  0
    8.0325    5.0148    0.0000 O   0  0
    5.1678    6.6688    0.0000 C   0  0
    5.7034    7.4166    0.0000 S   0  0
    5.7034    8.2288    0.0000 O   0  0
    5.0000    7.8227    0.0000 O   0  0
   10.1173   11.2170    0.0000 C   0  0
   10.8208   11.6231    0.0000 C   0  0
   11.5241   11.2170    0.0000 C   0  0
   12.2275   11.6231    0.0000 C   0  0
   11.5241   10.4047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020250

> <Synonyms>
LMST03020250

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020250

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27886

> <Molecular_Formula>
C27H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.301116

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.3292    5.4209    0.0000 C   0  0  1  0  0  0
    6.6002    5.0000    0.0000 C   0  0
    5.8712    5.4209    0.0000 C   0  0
    5.8712    6.2627    0.0000 C   0  0
    6.6002    6.6835    0.0000 C   0  0
    6.6002    7.5617    0.0000 C   0  0  2  0  0  0
    7.3037    7.9679    0.0000 C   0  0
    7.3037    8.7801    0.0000 C   0  0
    6.6002    9.1863    0.0000 C   0  0
    7.3292    6.2627    0.0000 C   0  0
    6.6002    9.9986    0.0000 C   0  0
    7.3037   10.4047    0.0000 C   0  0
    8.0070    9.9986    0.0000 C   0  0  1  0  0  0
    8.0070    9.1863    0.0000 C   0  0  1  0  0  0
    9.4139    9.1863    0.0000 C   0  0
    9.4139    9.9986    0.0000 C   0  0
    8.7106   10.4047    0.0000 C   0  0  2  0  0  0
    8.0070   10.6281    0.0000 C   0  0
    8.7106   11.2170    0.0000 C   0  0  1  0  0  0
    9.4139   11.6231    0.0000 C   0  0
    7.9260   11.4272    0.0000 C   0  0
    8.0325    5.0148    0.0000 O   0  0
    5.1678    6.6688    0.0000 C   0  0
    5.7034    7.4166    0.0000 S   0  0
    5.7034    8.2288    0.0000 O   0  0
    5.0000    7.8227    0.0000 O   0  0
   10.1173   11.2170    0.0000 C   0  0
   10.8208   11.6231    0.0000 C   0  0
   11.5241   11.2170    0.0000 C   0  0
   12.2275   11.6231    0.0000 C   0  0
   11.5241   10.4047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020251

> <Synonyms>
LMST03020251

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020251

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27887

> <Molecular_Formula>
C27H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.301116

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2514    5.4222    0.0000 C   0  0
    6.5202    5.0000    0.0000 C   0  0
    5.7891    5.4222    0.0000 C   0  0  1  0  0  0
    5.7891    6.2665    0.0000 C   0  0
    6.5202    6.6886    0.0000 C   0  0
    6.5202    7.5694    0.0000 C   0  0  1  0  0  0
    7.2258    7.9768    0.0000 C   0  0
    7.2258    8.7915    0.0000 C   0  0
    6.5202    9.1990    0.0000 C   0  0
    7.2514    6.2665    0.0000 C   0  0
    6.5202   10.0136    0.0000 C   0  0
    7.2258   10.4210    0.0000 C   0  0
    7.9313   10.0136    0.0000 C   0  0  1  0  0  0
    7.9313    9.1990    0.0000 C   0  0  1  0  0  0
    9.3425    9.1990    0.0000 C   0  0
    9.3425   10.0136    0.0000 C   0  0
    8.6369   10.4210    0.0000 C   0  0  2  0  0  0
    7.9313   10.6451    0.0000 C   0  0
    8.6369   11.2357    0.0000 C   0  0  1  0  0  0
    9.3425   11.6430    0.0000 C   0  0
   10.0480   11.2357    0.0000 C   0  0
   10.7535   11.6430    0.0000 C   0  0
   11.4590   11.2357    0.0000 C   0  0
   12.1645   11.6430    0.0000 C   0  0
   11.4590   10.4210    0.0000 C   0  0
    7.8500   11.4466    0.0000 C   0  0
    5.0836    5.0148    0.0000 O   0  0
    7.9569    6.6737    0.0000 C   0  0
    5.8147    7.9767    0.0000 O   0  0
    5.0000    7.9767    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  6 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020252

> <Synonyms>
LMST03020252

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020252

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H](OO)C3=C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27888

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2514    5.4222    0.0000 C   0  0
    6.5202    5.0000    0.0000 C   0  0
    5.7891    5.4222    0.0000 C   0  0  1  0  0  0
    5.7891    6.2665    0.0000 C   0  0
    6.5202    6.6886    0.0000 C   0  0
    6.5202    7.5694    0.0000 C   0  0  2  0  0  0
    7.2258    7.9768    0.0000 C   0  0
    7.2258    8.7915    0.0000 C   0  0
    6.5202    9.1990    0.0000 C   0  0
    7.2514    6.2665    0.0000 C   0  0
    6.5202   10.0136    0.0000 C   0  0
    7.2258   10.4210    0.0000 C   0  0
    7.9313   10.0136    0.0000 C   0  0  1  0  0  0
    7.9313    9.1990    0.0000 C   0  0  1  0  0  0
    9.3425    9.1990    0.0000 C   0  0
    9.3425   10.0136    0.0000 C   0  0
    8.6369   10.4210    0.0000 C   0  0  2  0  0  0
    7.9313   10.6451    0.0000 C   0  0
    8.6369   11.2357    0.0000 C   0  0  1  0  0  0
    9.3425   11.6430    0.0000 C   0  0
   10.0480   11.2357    0.0000 C   0  0
   10.7535   11.6430    0.0000 C   0  0
   11.4590   11.2357    0.0000 C   0  0
   12.1645   11.6430    0.0000 C   0  0
   11.4590   10.4210    0.0000 C   0  0
    7.8500   11.4466    0.0000 C   0  0
    5.0836    5.0148    0.0000 O   0  0
    7.9569    6.6737    0.0000 C   0  0
    5.8147    7.9767    0.0000 O   0  0
    5.0000    7.9767    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  6 29  1  1
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020253

> <Synonyms>
LMST03020253

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020253

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H](OO)C3=C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27889

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
    7.2988   11.4409    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 18 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020254

> <Synonyms>
LMST03020254

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020254

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12CO

> <MMDid>
27890

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1670    5.4220    0.0000 C   0  0  1  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6880    0.0000 C   0  0
    6.4361    7.5685    0.0000 C   0  0
    7.1414    7.9758    0.0000 C   0  0
    7.1414    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1670    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1414   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2573    9.1974    0.0000 C   0  0
    9.2573   10.0118    0.0000 C   0  0
    8.5520   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5520   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 C   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6678   11.6406    0.0000 C   0  0
    7.7654   11.4442    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8722    6.6731    0.0000 C   0  0
    7.8723    5.0148    0.0000 O   0  0
    8.8501   12.3459    0.0000 C   0  0
    9.6645   12.3459    0.0000 O   0  0
    9.2573   13.0511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 19 23  1  6
  3 24  1  6
 10 25  2  0
  1 26  1  1
 20 27  1  0
 20 28  1  0
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020255

> <Synonyms>
LMST03020255

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020255

> <Canonical_Smiles>
CCC(O)(CC)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27891

> <Molecular_Formula>
C26H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0  1  0  0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  2  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    7.9075    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020256

> <Synonyms>
LMST03020256

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020256

> <Canonical_Smiles>
CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27892

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2411    5.4546    0.0000 C   0  0  1  0  0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5218    0.0000 C   0  0
    7.2411    6.3638    0.0000 C   0  0
    6.4537   10.3991    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3991    0.0000 C   0  0  1  0  0  0
    7.9733    9.5218    0.0000 C   0  0  1  0  0  0
    9.4930    9.5218    0.0000 C   0  0
    9.4930   10.3991    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0792    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5567   11.8907    0.0000 C   0  0  1  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7724   11.8907    0.0000 C   0  0
   11.1645   10.9472    0.0000 C   0  0
    7.9075    5.0699    0.0000 O   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5567   12.5570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020257

> <Synonyms>
LMST03020257

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020257

> <Canonical_Smiles>
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27893

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  2  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020259

> <Synonyms>
LMST03020259

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020259

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27894

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  2  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020260

> <Synonyms>
LMST03020260

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020260

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27895

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.9711    5.0000    0.0000 C   0  0
    8.7462    5.4475    0.0000 C   0  0
    8.7462    6.3424    0.0000 C   0  0
    7.9711    6.7900    0.0000 C   0  0
    7.9711    7.6848    0.0000 C   0  0
    8.7462    8.1324    0.0000 C   0  0
    9.5211    7.6848    0.0000 C   0  0  1  0  0  0
    9.5211    6.7900    0.0000 C   0  0  2  0  0  0
   11.0712    6.7900    0.0000 C   0  0
   11.0712    7.6848    0.0000 C   0  0
   10.2962    8.1324    0.0000 C   0  0  2  0  0  0
    9.5211    8.3785    0.0000 C   0  0
   10.2962    8.8483    0.0000 C   0  0  2  0  0  0
    9.5674    9.0435    0.0000 C   0  0
   10.9162    9.2062    0.0000 C   0  0
   11.5362    8.8483    0.0000 C   0  0
   12.1562    9.2062    0.0000 C   0  0
   12.7761    8.8483    0.0000 C   0  0
   13.3962    9.2062    0.0000 C   0  0
   12.7761    8.2440    0.0000 C   0  0
    7.1564    5.4704    0.0000 C   0  0
    7.1564    6.3832    0.0000 C   0  0
    6.3659    6.8395    0.0000 C   0  0  2  0  0  0
    5.5754    6.3832    0.0000 C   0  0
    5.5754    5.4704    0.0000 C   0  0  1  0  0  0
    6.3659    5.0140    0.0000 C   0  0
    5.0000    5.1382    0.0000 O   0  0
    7.6538    6.6703    0.0000 C   0  0
    6.3659    7.4095    0.0000 O   0  0
   13.4364    8.4671    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  1
 11 13  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  3  8  1  0
  7 11  1  0
  7 12  1  1
 13 14  1  6
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 22 28  1  0
 23 29  1  6
 18 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020261

> <Synonyms>
LMST03020261

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020261

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C/C3=C(C)[C@@H](O)C[C@H](O)C3

> <MMDid>
27896

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  1  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  1 28  1  1
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020262

> <Synonyms>
LMST03020262

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020262

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27897

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 S   0  0
    9.9662   11.2379    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   12.7892   11.2379    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 19 22  1  6
  3 23  1  6
 10 24  2  0
  1 25  1  1
 26 21  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 28 30  1  0
 28 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020263

> <Synonyms>
LMST03020263

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020263

> <Canonical_Smiles>
C[C@H](SCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27898

> <Molecular_Formula>
C27H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.301116

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  2  0  0  0
    9.2603   11.6454    0.0000 S   0  0
    9.9662   11.2379    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   12.7892   11.2379    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 19 22  1  1
  3 23  1  6
 10 24  2  0
  1 25  1  1
 26 21  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 28 30  1  0
 28 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020264

> <Synonyms>
LMST03020264

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020264

> <Canonical_Smiles>
C[C@@H](SCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27899

> <Molecular_Formula>
C27H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.301116

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2379    5.4539    0.0000 C   0  0  1  0  0  0
    6.4516    5.0000    0.0000 C   0  0
    5.6654    5.4539    0.0000 C   0  0  1  0  0  0
    5.6654    6.3618    0.0000 C   0  0
    6.4516    6.8158    0.0000 C   0  0
    6.4516    7.7629    0.0000 C   0  0
    7.2104    8.2011    0.0000 C   0  0
    7.2104    9.0771    0.0000 C   0  0
    6.4516    9.5152    0.0000 C   0  0
    7.2379    6.3618    0.0000 C   0  0
    6.4516   10.3913    0.0000 C   0  0
    7.2104   10.8294    0.0000 C   0  0
    7.9689   10.3913    0.0000 C   0  0  1  0  0  0
    7.9689    9.5152    0.0000 C   0  0  1  0  0  0
    9.4864    9.5152    0.0000 C   0  0
    9.4864   10.3913    0.0000 C   0  0
    8.7277   10.8294    0.0000 C   0  0  2  0  0  0
    7.9689   11.0703    0.0000 C   0  0
    8.7277   11.5302    0.0000 C   0  0  2  0  0  0
    8.0143   11.7213    0.0000 C   0  0
    9.3347   11.8806    0.0000 C   0  0
    9.9417   11.5302    0.0000 C   0  0
   10.5486   11.8806    0.0000 C   0  0
   11.1555   11.5302    0.0000 C   0  0
   11.7625   11.8806    0.0000 C   0  0
   11.1555   10.9385    0.0000 C   0  0
    7.9032    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8208   11.1460    0.0000 O   0  0
    5.0526    6.7156    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  1
  3 28  1  6
 24 29  1  0
  4 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020265

> <Synonyms>
LMST03020265

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020265

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27900

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  2  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  6
  3 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020266

> <Synonyms>
LMST03020266

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020266

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27901

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  2  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  2  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  6
  3 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020267

> <Synonyms>
LMST03020267

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020267

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27902

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    5.0000    5.0696    0.0000 O   0  0
    7.2988   11.4409    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 18 29  1  0
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020268

> <Synonyms>
LMST03020268

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020268

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12CO

> <MMDid>
27903

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0  1  0  0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.3411   12.5571    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 22 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020269

> <Synonyms>
LMST03020269

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020269

> <Canonical_Smiles>
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27904

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0  2  0  0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.3411   12.5571    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 22 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020270

> <Synonyms>
LMST03020270

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020270

> <Canonical_Smiles>
C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27905

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2411    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5218    0.0000 C   0  0
    7.2411    6.3638    0.0000 C   0  0
    6.4537   10.3991    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3991    0.0000 C   0  0  1  0  0  0
    7.9733    9.5218    0.0000 C   0  0  1  0  0  0
    9.4930    9.5218    0.0000 C   0  0
    9.4930   10.3991    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0792    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0  2  0  0  0
   10.5567   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7724   11.8907    0.0000 C   0  0
   11.1645   10.9472    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.9489   10.8734    0.0000 O   0  0
   11.8308   11.1550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 23 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020271

> <Synonyms>
LMST03020271

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020271

> <Canonical_Smiles>
C[C@H](C[C@@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27906

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2411    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5218    0.0000 C   0  0
    7.2411    6.3638    0.0000 C   0  0
    6.4537   10.3991    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3991    0.0000 C   0  0  1  0  0  0
    7.9733    9.5218    0.0000 C   0  0  1  0  0  0
    9.4930    9.5218    0.0000 C   0  0
    9.4930   10.3991    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0792    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0  1  0  0  0
   10.5567   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7724   11.8907    0.0000 C   0  0
   11.1645   10.9472    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.9489   10.8734    0.0000 O   0  0
   11.8308   11.1550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 23 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020272

> <Synonyms>
LMST03020272

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020272

> <Canonical_Smiles>
C[C@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27907

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  2  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020273

> <Synonyms>
LMST03020273

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020273

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27908

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2412    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0  1  0  0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5219    0.0000 C   0  0
    7.2412    6.3638    0.0000 C   0  0
    6.4537   10.3992    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3992    0.0000 C   0  0  1  0  0  0
    7.9733    9.5219    0.0000 C   0  0  1  0  0  0
    9.4930    9.5219    0.0000 C   0  0
    9.4930   10.3992    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0791    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5568   11.8907    0.0000 C   0  0  1  0  0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7725   11.8907    0.0000 C   0  0
   11.1645   10.9473    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5568   12.5571    0.0000 O   0  0
   11.8309   11.1551    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020274

> <Synonyms>
LMST03020274

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020274

> <Canonical_Smiles>
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27909

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5533   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5533   11.2357    0.0000 C   0  0  1  0  0  0
    9.2588   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0  1  0  0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
   12.0810   10.8284    0.0000 O   0  0
   12.7865   11.2357    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  6
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020275

> <Synonyms>
LMST03020275

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020275

> <Canonical_Smiles>
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27910

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0  2  0  0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
   12.4123   11.4828    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 25 29  1  1
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020276

> <Synonyms>
LMST03020276

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020276

> <Canonical_Smiles>
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27911

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1855    5.4256    0.0000 C   0  0  1  0  0  0
    6.4483    5.0000    0.0000 C   0  0
    5.7112    5.4256    0.0000 C   0  0  1  0  0  0
    5.7112    6.2768    0.0000 C   0  0
    6.4483    6.7023    0.0000 C   0  0
    7.1391    7.9395    0.0000 C   0  0
    7.1391    8.7608    0.0000 C   0  0
    6.4278    9.1715    0.0000 C   0  0
    7.1855    6.2768    0.0000 C   0  0
    6.4278    9.9928    0.0000 C   0  0
    7.1391   10.4035    0.0000 C   0  0
    7.8504    9.9928    0.0000 C   0  0  1  0  0  0
    7.8504    9.1715    0.0000 C   0  0  1  0  0  0
    9.2730    9.1715    0.0000 C   0  0
    9.2730    9.9928    0.0000 C   0  0
    8.5617   10.4035    0.0000 C   0  0  2  0  0  0
    7.8504   10.6294    0.0000 C   0  0
    8.5617   11.2248    0.0000 C   0  0  1  0  0  0
    9.2730   11.6355    0.0000 C   0  0
    7.7684   11.4374    0.0000 C   0  0
    9.9843   11.2248    0.0000 C   0  0
   10.6955   11.6355    0.0000 C   0  0
   11.4067   11.2248    0.0000 C   0  0
   12.1180   11.6355    0.0000 C   0  0
   11.4067   10.4036    0.0000 C   0  0
    7.8966    5.0150    0.0000 O   0  0
    5.0000    5.0150    0.0000 O   0  0
    6.4483    7.5236    0.0000 C   0  0  1  0  0  0
    5.7371    7.9342    0.0000 O   0  0
    5.0258    7.5236    0.0000 O   0  0
    5.0258    6.7023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  3 27  1  6
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  4  1  0
 28  6  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020277

> <Synonyms>
LMST03020277

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020277

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)\CCC[C@]12C

> <MMDid>
27912

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1855    5.4256    0.0000 C   0  0  1  0  0  0
    6.4483    5.0000    0.0000 C   0  0
    5.7112    5.4256    0.0000 C   0  0  1  0  0  0
    5.7112    6.2768    0.0000 C   0  0
    6.4483    6.7023    0.0000 C   0  0
    7.1391    7.9395    0.0000 C   0  0
    7.1391    8.7608    0.0000 C   0  0
    6.4278    9.1715    0.0000 C   0  0
    7.1855    6.2768    0.0000 C   0  0
    6.4278    9.9928    0.0000 C   0  0
    7.1391   10.4035    0.0000 C   0  0
    7.8504    9.9928    0.0000 C   0  0  1  0  0  0
    7.8504    9.1715    0.0000 C   0  0  1  0  0  0
    9.2730    9.1715    0.0000 C   0  0
    9.2730    9.9928    0.0000 C   0  0
    8.5617   10.4035    0.0000 C   0  0  2  0  0  0
    7.8504   10.6294    0.0000 C   0  0
    8.5617   11.2248    0.0000 C   0  0  1  0  0  0
    9.2730   11.6355    0.0000 C   0  0
    7.7684   11.4374    0.0000 C   0  0
    9.9843   11.2248    0.0000 C   0  0
   10.6955   11.6355    0.0000 C   0  0
   11.4067   11.2248    0.0000 C   0  0
   12.1180   11.6355    0.0000 C   0  0
   11.4067   10.4036    0.0000 C   0  0
    7.8966    5.0150    0.0000 O   0  0
    5.0000    5.0150    0.0000 O   0  0
    6.4483    7.5236    0.0000 C   0  0  2  0  0  0
    5.7371    7.9342    0.0000 O   0  0
    5.0258    7.5236    0.0000 O   0  0
    5.0258    6.7023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  3 27  1  6
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  4  1  0
 28  6  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020278

> <Synonyms>
LMST03020278

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020278

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)\CCC[C@]12C

> <MMDid>
27913

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.3301    5.4211    0.0000 C   0  0  1  0  0  0
    6.6008    5.0000    0.0000 C   0  0
    5.8716    5.4211    0.0000 C   0  0
    5.8716    6.2632    0.0000 C   0  0
    6.6008    6.6842    0.0000 C   0  0
    6.6008    7.5627    0.0000 C   0  0  1  0  0  0
    7.3046    7.9691    0.0000 C   0  0
    7.3046    8.7816    0.0000 C   0  0
    6.6008    9.1880    0.0000 C   0  0
    7.3301    6.2632    0.0000 C   0  0
    6.6008   10.0006    0.0000 C   0  0
    7.3046   10.4069    0.0000 C   0  0
    8.0082   10.0006    0.0000 C   0  0  1  0  0  0
    8.0082    9.1880    0.0000 C   0  0  1  0  0  0
    9.4157    9.1880    0.0000 C   0  0
    9.4157   10.0006    0.0000 C   0  0
    8.7120   10.4069    0.0000 C   0  0  2  0  0  0
    8.0082   10.6303    0.0000 C   0  0
    8.7120   11.2194    0.0000 C   0  0  1  0  0  0
    9.4157   11.6257    0.0000 C   0  0
    7.9272   11.4298    0.0000 C   0  0
    8.0337    5.0148    0.0000 O   0  0
    5.1679    6.6694    0.0000 C   0  0
    5.7037    7.4175    0.0000 S   0  0
    5.7037    8.2301    0.0000 O   0  0
    5.0000    7.8238    0.0000 O   0  0
   10.1194   11.2194    0.0000 C   0  0
   10.8231   11.6257    0.0000 C   0  0
   11.5267   11.2194    0.0000 C   0  0
   12.2304   11.6257    0.0000 C   0  0
   11.5267   10.4069    0.0000 C   0  0
   12.2304   10.8132    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020279

> <Synonyms>
LMST03020279

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020279

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27914

> <Molecular_Formula>
C27H44O4S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.296031

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.3301    5.4211    0.0000 C   0  0  1  0  0  0
    6.6008    5.0000    0.0000 C   0  0
    5.8716    5.4211    0.0000 C   0  0
    5.8716    6.2632    0.0000 C   0  0
    6.6008    6.6842    0.0000 C   0  0
    6.6008    7.5627    0.0000 C   0  0  2  0  0  0
    7.3046    7.9691    0.0000 C   0  0
    7.3046    8.7816    0.0000 C   0  0
    6.6008    9.1880    0.0000 C   0  0
    7.3301    6.2632    0.0000 C   0  0
    6.6008   10.0006    0.0000 C   0  0
    7.3046   10.4069    0.0000 C   0  0
    8.0082   10.0006    0.0000 C   0  0  1  0  0  0
    8.0082    9.1880    0.0000 C   0  0  1  0  0  0
    9.4157    9.1880    0.0000 C   0  0
    9.4157   10.0006    0.0000 C   0  0
    8.7120   10.4069    0.0000 C   0  0  2  0  0  0
    8.0082   10.6303    0.0000 C   0  0
    8.7120   11.2194    0.0000 C   0  0  1  0  0  0
    9.4157   11.6257    0.0000 C   0  0
    7.9272   11.4298    0.0000 C   0  0
    8.0337    5.0148    0.0000 O   0  0
    5.1679    6.6694    0.0000 C   0  0
    5.7037    7.4175    0.0000 S   0  0
    5.7037    8.2301    0.0000 O   0  0
    5.0000    7.8238    0.0000 O   0  0
   10.1194   11.2194    0.0000 C   0  0
   10.8231   11.6257    0.0000 C   0  0
   11.5267   11.2194    0.0000 C   0  0
   12.2304   11.6257    0.0000 C   0  0
   11.5267   10.4069    0.0000 C   0  0
   12.2304   10.8132    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020280

> <Synonyms>
LMST03020280

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020280

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27915

> <Molecular_Formula>
C27H44O4S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.296031

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1597    5.4256    0.0000 C   0  0  1  0  0  0
    6.4225    5.0000    0.0000 C   0  0
    5.6854    5.4256    0.0000 C   0  0
    5.6854    6.2768    0.0000 C   0  0
    6.4225    6.7023    0.0000 C   0  0
    7.1134    7.9395    0.0000 C   0  0
    7.1134    8.7607    0.0000 C   0  0
    6.4020    9.1715    0.0000 C   0  0
    7.1597    6.2768    0.0000 C   0  0
    6.4020    9.9928    0.0000 C   0  0
    7.1134   10.4035    0.0000 C   0  0
    7.8245    9.9928    0.0000 C   0  0  1  0  0  0
    7.8245    9.1715    0.0000 C   0  0  1  0  0  0
    9.2472    9.1715    0.0000 C   0  0
    9.2472    9.9928    0.0000 C   0  0
    8.5359   10.4035    0.0000 C   0  0  2  0  0  0
    7.8245   10.6294    0.0000 C   0  0
    8.5359   11.2248    0.0000 C   0  0  1  0  0  0
    9.2472   11.6354    0.0000 C   0  0
    7.7426   11.4374    0.0000 C   0  0
    9.9585   11.2248    0.0000 C   0  0
   10.6697   11.6354    0.0000 C   0  0
   11.3810   11.2248    0.0000 C   0  0
   12.0923   11.6354    0.0000 C   0  0
   11.3810   10.4036    0.0000 C   0  0
    7.8709    5.0150    0.0000 O   0  0
    6.4225    7.5236    0.0000 C   0  0  1  0  0  0
    5.7112    7.9342    0.0000 O   0  0
    5.0000    7.5236    0.0000 O   0  0
    5.0000    6.7023    0.0000 C   0  0
   12.0923   10.8142    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  6
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020281

> <Synonyms>
LMST03020281

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020281

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@H]3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27916

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1597    5.4256    0.0000 C   0  0  1  0  0  0
    6.4225    5.0000    0.0000 C   0  0
    5.6854    5.4256    0.0000 C   0  0
    5.6854    6.2768    0.0000 C   0  0
    6.4225    6.7023    0.0000 C   0  0
    7.1134    7.9395    0.0000 C   0  0
    7.1134    8.7607    0.0000 C   0  0
    6.4020    9.1715    0.0000 C   0  0
    7.1597    6.2768    0.0000 C   0  0
    6.4020    9.9928    0.0000 C   0  0
    7.1134   10.4035    0.0000 C   0  0
    7.8245    9.9928    0.0000 C   0  0  1  0  0  0
    7.8245    9.1715    0.0000 C   0  0  1  0  0  0
    9.2472    9.1715    0.0000 C   0  0
    9.2472    9.9928    0.0000 C   0  0
    8.5359   10.4035    0.0000 C   0  0  2  0  0  0
    7.8245   10.6294    0.0000 C   0  0
    8.5359   11.2248    0.0000 C   0  0  1  0  0  0
    9.2472   11.6354    0.0000 C   0  0
    7.7426   11.4374    0.0000 C   0  0
    9.9585   11.2248    0.0000 C   0  0
   10.6697   11.6354    0.0000 C   0  0
   11.3810   11.2248    0.0000 C   0  0
   12.0923   11.6354    0.0000 C   0  0
   11.3810   10.4036    0.0000 C   0  0
    7.8709    5.0150    0.0000 O   0  0
    6.4225    7.5236    0.0000 C   0  0  2  0  0  0
    5.7112    7.9342    0.0000 O   0  0
    5.0000    7.5236    0.0000 O   0  0
    5.0000    6.7023    0.0000 C   0  0
   12.0923   10.8142    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  1
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020282

> <Synonyms>
LMST03020282

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020282

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@@H]3OOCC4=C3C[C@@H](O)CC4)\CCC[C@]12C

> <MMDid>
27917

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 O   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020283

> <Synonyms>
LMST03020283

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020283

> <Canonical_Smiles>
C[C@H](OCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27918

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  2  0  0  0
    9.2603   11.6454    0.0000 O   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0528    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020284

> <Synonyms>
LMST03020284

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020284

> <Canonical_Smiles>
C[C@@H](OCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27919

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 O   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    7.8753    5.8597    0.0000 C   0  0
   11.3798   10.4248    0.0000 C   0  0
   12.0858   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  1  0
  1 28  1  1
 10 29  1  0
 27 29  1  0
 23 30  1  0
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020285

> <Synonyms>
LMST03020285

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020285

> <Canonical_Smiles>
C[C@H](COCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C34CC4)\CCC[C@]12C

> <MMDid>
27920

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.2372    0.0000 C   0  0  3  0  0  0
    6.4371    5.8149    0.0000 C   0  0  3  0  0  0
    5.7057    6.2372    0.0000 C   0  0  1  0  0  0
    5.7057    7.0818    0.0000 C   0  0
    6.4371    7.5040    0.0000 C   0  0
    6.4371    8.3852    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    7.1430    9.6077    0.0000 C   0  0
    6.4371   10.0153    0.0000 C   0  0
    7.1686    7.0818    0.0000 C   0  0
    6.4371   10.8302    0.0000 C   0  0
    7.1430   11.2378    0.0000 C   0  0
    7.8487   10.8302    0.0000 C   0  0  1  0  0  0
    7.8487   10.0153    0.0000 C   0  0  1  0  0  0
    9.2604   10.0153    0.0000 C   0  0
    9.2604   10.8302    0.0000 C   0  0
    8.5546   11.2378    0.0000 C   0  0  2  0  0  0
    7.8487   11.4619    0.0000 C   0  0
    8.5546   12.0527    0.0000 C   0  0  1  0  0  0
    9.2603   12.4602    0.0000 C   0  0
    9.9661   12.0527    0.0000 C   0  0
   10.6719   12.4602    0.0000 C   0  0
   11.3776   12.0527    0.0000 C   0  0
   12.0834   12.4602    0.0000 C   0  0
   11.3776   11.2378    0.0000 C   0  0
    7.7674   12.2637    0.0000 C   0  0
    5.0000    5.8297    0.0000 O   0  0
    7.8743    7.4892    0.0000 C   0  0
    7.8743    5.8297    0.0000 O   0  0
   12.0834   11.6453    0.0000 O   0  0
    6.4371    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  4
 23 30  1  0
  2 31  1  4
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020286

> <Synonyms>
LMST03020286

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020286

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C(O)C(O)C3=C)\CCC[C@]12C

> <MMDid>
27921

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0  1  0  0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    5.7861   10.7747    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 11 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020287

> <Synonyms>
LMST03020287

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020287

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](O)C[C@]12C

> <MMDid>
27922

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0  2  0  0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    5.7861   10.7747    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 11 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020288

> <Synonyms>
LMST03020288

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020288

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](O)C[C@]12C

> <MMDid>
27923

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    7.3033   11.4536    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 18 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020289

> <Synonyms>
LMST03020289

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020289

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12CO

> <MMDid>
27924

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
    5.0000    5.0696    0.0000 O   0  0
    8.7199   12.1805    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 20 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020290

> <Synonyms>
LMST03020290

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020290

> <Canonical_Smiles>
CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27925

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2454    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2178    8.2118    0.0000 C   0  0
    7.2178    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2454    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2178   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5015    9.5303    0.0000 C   0  0
    9.5015   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0905    0.0000 C   0  0
    7.9129    6.7519    0.0000 C   0  0
    8.7402   11.5521    0.0000 C   0  0  1  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0  1  0  0  0
    9.9582   11.5521    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0
   11.1761   11.5521    0.0000 C   0  0
   11.7852   11.9036    0.0000 C   0  0
   11.1761   10.9584    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
    9.3492   12.5712    0.0000 O   0  0
   11.8437   11.1666    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  1 28  1  1
  3 29  1  6
 22 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020291

> <Synonyms>
LMST03020291

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020291

> <Canonical_Smiles>
C[C@@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27926

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0  1  0  0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6454    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
    9.9661   10.4230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 21 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020292

> <Synonyms>
LMST03020292

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020292

> <Canonical_Smiles>
C[C@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27927

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2454    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2178    8.2118    0.0000 C   0  0
    7.2178    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2454    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2178   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5015    9.5303    0.0000 C   0  0
    9.5015   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0905    0.0000 C   0  0
    7.9129    6.7519    0.0000 C   0  0
    8.7402   11.5521    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5521    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0  1  0  0  0
   11.1761   11.5521    0.0000 C   0  0
   11.7852   11.9036    0.0000 C   0  0
   11.1761   10.9584    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
   10.5672   12.5712    0.0000 O   0  0
   11.8437   11.1666    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 24 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020294

> <Synonyms>
LMST03020294

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020294

> <Canonical_Smiles>
C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27928

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2407    5.4545    0.0000 C   0  0  1  0  0  0
    6.4534    5.0000    0.0000 C   0  0
    5.6662    5.4545    0.0000 C   0  0  1  0  0  0
    5.6662    6.3635    0.0000 C   0  0
    6.4534    6.8180    0.0000 C   0  0
    6.4534    7.7664    0.0000 C   0  0
    7.2131    8.2051    0.0000 C   0  0
    7.2131    9.0822    0.0000 C   0  0
    6.4534    9.5209    0.0000 C   0  0
    7.2407    6.3635    0.0000 C   0  0
    6.4534   10.3980    0.0000 C   0  0
    7.2131   10.8367    0.0000 C   0  0
    7.9727   10.3980    0.0000 C   0  0  1  0  0  0
    7.9727    9.5209    0.0000 C   0  0  1  0  0  0
    9.4921    9.5209    0.0000 C   0  0
    9.4921   10.3980    0.0000 C   0  0
    8.7324   10.8367    0.0000 C   0  0  2  0  0  0
    7.9727   11.0779    0.0000 C   0  0
    8.7324   11.5384    0.0000 C   0  0  2  0  0  0
    8.0181   11.7298    0.0000 C   0  0
    9.3401   11.8892    0.0000 C   0  0
    9.9479   11.5384    0.0000 C   0  0
   10.5556   11.8892    0.0000 C   0  0
   11.1632   11.5384    0.0000 C   0  0  1  0  0  0
   11.7710   11.8892    0.0000 C   0  0
   11.1632   10.9460    0.0000 C   0  0
    7.9069    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8294   11.1537    0.0000 O   0  0
   12.4372   11.5046    0.0000 O   0  0
    5.0357    6.7276    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  1 27  1  1
  3 28  1  6
 24 29  1  6
 25 30  1  0
  4 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020295

> <Synonyms>
LMST03020295

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020295

> <Canonical_Smiles>
C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27929

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0  2  0  0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
   12.4269   11.4956    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  1
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020296

> <Synonyms>
LMST03020296

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020296

> <Canonical_Smiles>
C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27930

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2532    5.4571    0.0000 C   0  0
    6.4615    5.0000    0.0000 C   0  0
    5.6699    5.4571    0.0000 C   0  0  1  0  0  0
    5.6699    6.3712    0.0000 C   0  0
    6.4615    6.8282    0.0000 C   0  0
    6.4615    7.7819    0.0000 C   0  0
    7.2255    8.2230    0.0000 C   0  0
    7.2255    9.1050    0.0000 C   0  0
    6.4615    9.5461    0.0000 C   0  0
    7.2532    6.3712    0.0000 C   0  0
    6.4615   10.4282    0.0000 C   0  0
    7.2255   10.8693    0.0000 C   0  0
    7.9893   10.4282    0.0000 C   0  0  1  0  0  0
    7.9893    9.5461    0.0000 C   0  0  1  0  0  0
    9.5172    9.5461    0.0000 C   0  0
    9.5172   10.4282    0.0000 C   0  0
    8.7533   10.8693    0.0000 C   0  0  2  0  0  0
    7.9893   11.1118    0.0000 C   0  0
    7.9231    6.7580    0.0000 C   0  0
    8.7533   11.5749    0.0000 C   0  0  2  0  0  0
    8.0349   11.7674    0.0000 C   0  0
    9.3644   11.9277    0.0000 C   0  0
    9.9755   11.5749    0.0000 C   0  0
   10.5866   11.9277    0.0000 C   0  0
   11.1976   11.5749    0.0000 C   0  0
   11.8089   11.9277    0.0000 C   0  0
   11.1976   10.9792    0.0000 C   0  0
    5.0000    5.0702    0.0000 O   0  0
    9.3644   12.5977    0.0000 O   0  0
   10.5866   12.5977    0.0000 O   0  0
   11.8675   11.1881    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 22 29  1  0
 24 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020297

> <Synonyms>
LMST03020297

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020297

> <Canonical_Smiles>
C[C@H](C(O)CC(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27931

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2532    5.4571    0.0000 C   0  0
    6.4615    5.0000    0.0000 C   0  0
    5.6699    5.4571    0.0000 C   0  0  1  0  0  0
    5.6699    6.3712    0.0000 C   0  0
    6.4615    6.8282    0.0000 C   0  0
    6.4615    7.7819    0.0000 C   0  0
    7.2255    8.2230    0.0000 C   0  0
    7.2255    9.1050    0.0000 C   0  0
    6.4615    9.5461    0.0000 C   0  0
    7.2532    6.3712    0.0000 C   0  0
    6.4615   10.4282    0.0000 C   0  0
    7.2255   10.8693    0.0000 C   0  0
    7.9893   10.4282    0.0000 C   0  0  1  0  0  0
    7.9893    9.5461    0.0000 C   0  0  1  0  0  0
    9.5172    9.5461    0.0000 C   0  0
    9.5172   10.4282    0.0000 C   0  0
    8.7533   10.8693    0.0000 C   0  0  2  0  0  0
    7.9893   11.1118    0.0000 C   0  0
    7.9231    6.7580    0.0000 C   0  0
    8.7533   11.5749    0.0000 C   0  0  2  0  0  0
    8.0349   11.7674    0.0000 C   0  0
    9.3644   11.9277    0.0000 C   0  0
    9.9755   11.5749    0.0000 C   0  0  1  0  0  0
   10.5866   11.9277    0.0000 C   0  0
   11.1976   11.5749    0.0000 C   0  0
   11.8089   11.9277    0.0000 C   0  0
   11.1976   10.9792    0.0000 C   0  0
    5.0000    5.0702    0.0000 O   0  0
    9.9755   10.9050    0.0000 O   0  0
   10.5866   12.5977    0.0000 O   0  0
   11.8675   11.1881    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 23 29  1  1
 24 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020298

> <Synonyms>
LMST03020298

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020298

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27932

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    5.4555    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2177    8.2118    0.0000 C   0  0
    7.2177    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2453    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2177   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5014    9.5303    0.0000 C   0  0
    9.5014   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0906    0.0000 C   0  0
    7.9129    6.7518    0.0000 C   0  0
    8.7402   11.5520    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5520    0.0000 C   0  0  1  0  0  0
   10.5672   11.9036    0.0000 C   0  0
   11.1760   11.5520    0.0000 C   0  0  1  0  0  0
   11.7851   11.9036    0.0000 C   0  0
   11.1760   10.9584    0.0000 C   0  0
    5.0000    5.0700    0.0000 O   0  0
    9.9582   10.8844    0.0000 O   0  0
   11.8436   11.1666    0.0000 O   0  0
   12.4527   11.5181    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 23 29  1  1
 25 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020299

> <Synonyms>
LMST03020299

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020299

> <Canonical_Smiles>
C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27933

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2454    5.4555    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2178    8.2118    0.0000 C   0  0
    7.2178    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2454    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2178   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5015    9.5303    0.0000 C   0  0
    9.5015   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0905    0.0000 C   0  0
    7.9129    6.7519    0.0000 C   0  0
    8.7402   11.5521    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5521    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0
   11.1761   11.5521    0.0000 C   0  0
   11.7852   11.9036    0.0000 C   0  0
   11.1761   10.9584    0.0000 C   0  0
    5.0000    5.0700    0.0000 O   0  0
   10.5672   12.5712    0.0000 O   0  0
   11.8437   11.1666    0.0000 O   0  0
   12.4528   11.5182    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  0
 25 30  1  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020300

> <Synonyms>
LMST03020300

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020300

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27934

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.1766    5.4239    0.0000 C   0  0  1  0  0  0
    6.4424    5.0000    0.0000 C   0  0
    5.7083    5.4239    0.0000 C   0  0  1  0  0  0
    5.7083    6.2716    0.0000 C   0  0
    6.4424    6.6954    0.0000 C   0  0
    7.1305    7.9276    0.0000 C   0  0
    7.1305    8.7455    0.0000 C   0  0
    6.4220    9.1546    0.0000 C   0  0
    7.1766    6.2716    0.0000 C   0  0
    6.4220    9.9726    0.0000 C   0  0
    7.1305   10.3817    0.0000 C   0  0
    7.8388    9.9726    0.0000 C   0  0  1  0  0  0
    7.8388    9.1546    0.0000 C   0  0  1  0  0  0
    9.2557    9.1546    0.0000 C   0  0
    9.2557    9.9726    0.0000 C   0  0
    8.5473   10.3817    0.0000 C   0  0  2  0  0  0
    7.8388   10.6067    0.0000 C   0  0
    8.5473   11.1996    0.0000 C   0  0  1  0  0  0
    9.2557   11.6086    0.0000 C   0  0
    7.7572   11.4114    0.0000 C   0  0
    9.9641   11.1996    0.0000 C   0  0  1  0  0  0
   10.6724   11.6086    0.0000 C   0  0
   11.3809   11.1996    0.0000 C   0  0
   12.0892   11.6086    0.0000 C   0  0
   11.3809   10.3817    0.0000 C   0  0
    7.8849    5.0149    0.0000 O   0  0
    5.0000    5.0149    0.0000 O   0  0
    6.4424    7.5134    0.0000 C   0  0  3  0  0  0
    5.7341    7.9224    0.0000 O   0  0
    5.0256    7.5134    0.0000 O   0  0
    5.0256    6.6954    0.0000 C   0  0
    9.9641   10.3817    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  3 27  1  6
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  4  1  0
 28  6  1  4
 21 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020301

> <Synonyms>
LMST03020301

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020301

> <Canonical_Smiles>
CC(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2\C(=C\C3OOCC4=C3C[C@@H](O)C[C@@H]4O)\CCC[C@]12C

> <MMDid>
27935

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.1766    5.4239    0.0000 C   0  0  1  0  0  0
    6.4424    5.0000    0.0000 C   0  0
    5.7083    5.4239    0.0000 C   0  0  1  0  0  0
    5.7083    6.2716    0.0000 C   0  0
    6.4424    6.6954    0.0000 C   0  0
    7.1305    7.9276    0.0000 C   0  0
    7.1305    8.7455    0.0000 C   0  0
    6.4220    9.1546    0.0000 C   0  0
    7.1766    6.2716    0.0000 C   0  0
    6.4220    9.9726    0.0000 C   0  0
    7.1305   10.3816    0.0000 C   0  0
    7.8388    9.9726    0.0000 C   0  0  1  0  0  0
    7.8388    9.1546    0.0000 C   0  0  1  0  0  0
    9.2557    9.1546    0.0000 C   0  0
    9.2557    9.9726    0.0000 C   0  0
    8.5473   10.3816    0.0000 C   0  0  2  0  0  0
    7.8388   10.6066    0.0000 C   0  0
    8.5473   11.1996    0.0000 C   0  0  1  0  0  0
    9.2557   11.6086    0.0000 C   0  0
    7.7572   11.4114    0.0000 C   0  0
    9.9641   11.1996    0.0000 C   0  0
   10.6724   11.6086    0.0000 C   0  0
   11.3809   11.1996    0.0000 C   0  0
   12.0892   11.6086    0.0000 C   0  0
   11.3809   10.3817    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    6.4424    7.5134    0.0000 C   0  0  3  0  0  0
    5.7341    7.9224    0.0000 O   0  0
    5.0256    7.5134    0.0000 O   0  0
    5.0256    6.6954    0.0000 C   0  0
   12.0892   10.7906    0.0000 O   0  0
    7.8849    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  3 26  1  6
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  4
 23 31  1  0
  1 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020302

> <Synonyms>
LMST03020302

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020302

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C3OOCC4=C3C[C@@H](O)C[C@@H]4O)\CCC[C@]12C

> <MMDid>
27936

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.3310    5.4212    0.0000 C   0  0  1  0  0  0
    6.6014    5.0000    0.0000 C   0  0
    5.8719    5.4212    0.0000 C   0  0  1  0  0  0
    5.8719    6.2636    0.0000 C   0  0
    6.6014    6.6848    0.0000 C   0  0
    6.6014    7.5637    0.0000 C   0  0  1  0  0  0
    7.3055    7.9702    0.0000 C   0  0
    7.3055    8.7831    0.0000 C   0  0
    6.6014    9.1896    0.0000 C   0  0
    7.3310    6.2636    0.0000 C   0  0
    6.6014   10.0025    0.0000 C   0  0
    7.3055   10.4089    0.0000 C   0  0
    8.0093   10.0025    0.0000 C   0  0  1  0  0  0
    8.0093    9.1896    0.0000 C   0  0  1  0  0  0
    9.4174    9.1896    0.0000 C   0  0
    9.4174   10.0025    0.0000 C   0  0
    8.7134   10.4089    0.0000 C   0  0  2  0  0  0
    8.0093   10.6325    0.0000 C   0  0
    8.7134   11.2218    0.0000 C   0  0  1  0  0  0
    9.4174   11.6282    0.0000 C   0  0
    7.9283   11.4322    0.0000 C   0  0
    8.0349    5.0148    0.0000 O   0  0
    5.1680    6.6701    0.0000 C   0  0
    5.7039    7.4185    0.0000 S   0  0
    5.7039    8.2313    0.0000 O   0  0
    5.0000    7.8249    0.0000 O   0  0
   10.1213   11.2218    0.0000 C   0  0
   10.8253   11.6282    0.0000 C   0  0
   11.5292   11.2218    0.0000 C   0  0
   12.2331   11.6282    0.0000 C   0  0
   11.5292   10.4089    0.0000 C   0  0
   12.2331   10.8154    0.0000 O   0  0
    5.1680    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
  3 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020303

> <Synonyms>
LMST03020303

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020303

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@@H]3C4=C(CS3(=O)=O)[C@@H](O)C[C@H](O)C4)\CCC[C@]12C

> <MMDid>
27937

> <Molecular_Formula>
C27H44O5S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.290946

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.3310    5.4212    0.0000 C   0  0  1  0  0  0
    6.6014    5.0000    0.0000 C   0  0
    5.8719    5.4212    0.0000 C   0  0  1  0  0  0
    5.8719    6.2636    0.0000 C   0  0
    6.6014    6.6848    0.0000 C   0  0
    6.6014    7.5637    0.0000 C   0  0  2  0  0  0
    7.3055    7.9702    0.0000 C   0  0
    7.3055    8.7831    0.0000 C   0  0
    6.6014    9.1896    0.0000 C   0  0
    7.3310    6.2636    0.0000 C   0  0
    6.6014   10.0025    0.0000 C   0  0
    7.3055   10.4089    0.0000 C   0  0
    8.0093   10.0025    0.0000 C   0  0  1  0  0  0
    8.0093    9.1896    0.0000 C   0  0  1  0  0  0
    9.4174    9.1896    0.0000 C   0  0
    9.4174   10.0025    0.0000 C   0  0
    8.7134   10.4089    0.0000 C   0  0  2  0  0  0
    8.0093   10.6325    0.0000 C   0  0
    8.7134   11.2218    0.0000 C   0  0  1  0  0  0
    9.4174   11.6282    0.0000 C   0  0
    7.9283   11.4322    0.0000 C   0  0
    8.0349    5.0148    0.0000 O   0  0
    5.1680    6.6701    0.0000 C   0  0
    5.7039    7.4185    0.0000 S   0  0
    5.7039    8.2313    0.0000 O   0  0
    5.0000    7.8249    0.0000 O   0  0
   10.1213   11.2218    0.0000 C   0  0
   10.8253   11.6282    0.0000 C   0  0
   11.5292   11.2218    0.0000 C   0  0
   12.2331   11.6282    0.0000 C   0  0
   11.5292   10.4089    0.0000 C   0  0
   12.2331   10.8154    0.0000 O   0  0
    5.1680    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
  3 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020304

> <Synonyms>
LMST03020304

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020304

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@H]3C4=C(CS3(=O)=O)[C@@H](O)C[C@H](O)C4)\CCC[C@]12C

> <MMDid>
27938

> <Molecular_Formula>
C27H44O5S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.290946

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.3244    5.4200    0.0000 C   0  0  1  0  0  0
    6.5969    5.0000    0.0000 C   0  0
    5.8694    5.4200    0.0000 C   0  0
    5.8694    6.2601    0.0000 C   0  0
    6.5969    6.6801    0.0000 C   0  0
    6.5969    7.5565    0.0000 C   0  0  3  0  0  0
    7.2990    7.9619    0.0000 C   0  0
    7.2990    8.7724    0.0000 C   0  0
    6.5969    9.1778    0.0000 C   0  0
    7.3244    6.2601    0.0000 C   0  0
    6.5969    9.9884    0.0000 C   0  0
    7.2990   10.3937    0.0000 C   0  0
    8.0009    9.9884    0.0000 C   0  0  1  0  0  0
    8.0009    9.1778    0.0000 C   0  0  1  0  0  0
    9.4049    9.1778    0.0000 C   0  0
    9.4049    9.9884    0.0000 C   0  0
    8.7030   10.3937    0.0000 C   0  0  2  0  0  0
    8.0009   10.6166    0.0000 C   0  0
    8.7030   11.2043    0.0000 C   0  0  1  0  0  0
    9.4049   11.6096    0.0000 C   0  0
    7.9201   11.4141    0.0000 C   0  0
    8.0264    5.0148    0.0000 O   0  0
    5.1675    6.6654    0.0000 C   0  0
    5.7019    7.4117    0.0000 S   0  0
    5.7019    8.2222    0.0000 O   0  0
    5.0000    7.8169    0.0000 O   0  0
   10.1069   11.2043    0.0000 C   0  0
   10.8089   11.6096    0.0000 C   0  0  2  0  0  0
   11.5109   11.2043    0.0000 C   0  0
   12.2128   11.6096    0.0000 C   0  0
   11.5109   10.3937    0.0000 C   0  0
   12.2128   10.7990    0.0000 O   0  0
   10.8089   12.4201    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  4
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
 27 20  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
 28 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020305

> <Synonyms>
LMST03020305

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020305

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C3C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27939

> <Molecular_Formula>
C27H44O5S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.290946

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.2493    5.4563    0.0000 C   0  0  1  0  0  0
    6.4590    5.0000    0.0000 C   0  0
    5.6688    5.4563    0.0000 C   0  0  1  0  0  0
    5.6688    6.3688    0.0000 C   0  0
    6.4590    6.8251    0.0000 C   0  0
    6.4590    7.7771    0.0000 C   0  0
    7.2217    8.2175    0.0000 C   0  0
    7.2217    9.0980    0.0000 C   0  0
    6.4590    9.5384    0.0000 C   0  0
    7.2493    6.3688    0.0000 C   0  0
    6.4590   10.4189    0.0000 C   0  0
    7.2217   10.8592    0.0000 C   0  0
    7.9842   10.4189    0.0000 C   0  0  1  0  0  0
    7.9842    9.5384    0.0000 C   0  0  1  0  0  0
    9.5094    9.5384    0.0000 C   0  0
    9.5094   10.4189    0.0000 C   0  0
    8.7469   10.8592    0.0000 C   0  0  2  0  0  0
    7.9842   11.1014    0.0000 C   0  0
    7.9181    6.7550    0.0000 C   0  0
    8.7469   11.5637    0.0000 C   0  0  2  0  0  0
    8.0297   11.7558    0.0000 C   0  0
    9.3569   11.9159    0.0000 C   0  0
    9.9670   11.5637    0.0000 C   0  0  1  0  0  0
   10.5771   11.9159    0.0000 C   0  0
   11.1870   11.5637    0.0000 C   0  0  1  0  0  0
   11.7972   11.9159    0.0000 C   0  0
   11.1870   10.9690    0.0000 C   0  0
    7.9181    5.0701    0.0000 O   0  0
    5.0000    5.0701    0.0000 O   0  0
    9.9670   10.8949    0.0000 O   0  0
   11.8558   11.1775    0.0000 O   0  0
   12.4660   11.5297    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 23 30  1  1
 25 31  1  6
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020306

> <Synonyms>
LMST03020306

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020306

> <Canonical_Smiles>
C[C@H](C[C@H](O)C[C@@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27940

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1662    5.4219    0.0000 C   0  0  1  0  0  0
    6.4355    5.0000    0.0000 C   0  0
    5.7049    5.4219    0.0000 C   0  0
    5.7049    6.2655    0.0000 C   0  0  1  0  0  0
    6.4355    6.6873    0.0000 C   0  0
    6.4355    7.5674    0.0000 C   0  0
    7.1406    7.9746    0.0000 C   0  0
    7.1406    8.7886    0.0000 C   0  0
    6.4355    9.1958    0.0000 C   0  0
    7.1662    6.2655    0.0000 C   0  0
    6.4355   10.0098    0.0000 C   0  0
    7.1406   10.4169    0.0000 C   0  0
    7.8456   10.0098    0.0000 C   0  0  1  0  0  0
    7.8456    9.1958    0.0000 C   0  0  1  0  0  0
    9.2557    9.1958    0.0000 C   0  0
    9.2557   10.0098    0.0000 C   0  0
    8.5506   10.4169    0.0000 C   0  0  2  0  0  0
    7.8456   10.6408    0.0000 C   0  0
    8.5506   11.2310    0.0000 C   0  0  1  0  0  0
    9.2556   11.6380    0.0000 C   0  0
    9.9606   11.2310    0.0000 C   0  0
   10.6656   11.6380    0.0000 C   0  0
   11.3706   11.2310    0.0000 C   0  0
   12.0756   11.6380    0.0000 C   0  0
   11.3706   10.4169    0.0000 C   0  0
    7.7643   11.4417    0.0000 C   0  0
    7.8711    5.0148    0.0000 O   0  0
    5.0000    6.6725    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  1
  4 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020307

> <Synonyms>
LMST03020307

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020307

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CC[C@@H]3C)\CCC[C@]12C

> <MMDid>
27941

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.2236    5.4511    0.0000 C   0  0
    6.4423    5.0000    0.0000 C   0  0
    5.6611    5.4511    0.0000 C   0  0  1  0  0  0
    5.6611    6.3532    0.0000 C   0  0
    6.4423    6.8042    0.0000 C   0  0
    6.4423    7.7454    0.0000 C   0  0
    7.1963    8.1807    0.0000 C   0  0
    7.1963    9.0512    0.0000 C   0  0
    6.4423    9.4865    0.0000 C   0  0
    7.2236    6.3532    0.0000 C   0  0
    6.4423   10.3570    0.0000 C   0  0
    7.1963   10.7923    0.0000 C   0  0
    7.9501   10.3570    0.0000 C   0  0  1  0  0  0
    7.9501    9.4865    0.0000 C   0  0  1  0  0  0
    9.4579    9.4865    0.0000 C   0  0
    9.4579   10.3570    0.0000 C   0  0
    8.7041   10.7923    0.0000 C   0  0  2  0  0  0
    7.9501   11.0317    0.0000 C   0  0
    7.8848    6.7349    0.0000 C   0  0
    8.7041   11.4887    0.0000 C   0  0  2  0  0  0
    7.9951   11.6786    0.0000 C   0  0
    9.3072   11.8369    0.0000 C   0  0
    9.9103   11.4887    0.0000 C   0  0
   10.5134   11.8369    0.0000 C   0  0
   11.1164   11.4887    0.0000 C   0  0
   11.7196   11.8369    0.0000 C   0  0
   11.1164   10.9008    0.0000 C   0  0
    5.0000    5.0693    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020308

> <Synonyms>
LMST03020308

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020308

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\CC3=C(C)CC[C@H](O)C3)\CCC[C@]12C

> <MMDid>
27942

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    6.4664    5.8170    0.0000 C   0  0
    5.0000    6.6636    0.0000 C   0  0
    5.7332    7.0870    0.0000 C   0  0
    5.7332    7.9703    0.0000 C   0  0
    6.4408    8.3788    0.0000 C   0  0
    6.4408    9.1958    0.0000 C   0  0
    5.7332    9.6044    0.0000 C   0  0
    6.4664    6.6636    0.0000 C   0  0
    5.7332   10.4213    0.0000 C   0  0
    6.4408   10.8299    0.0000 C   0  0
    7.1482   10.4213    0.0000 C   0  0  1  0  0  0
    7.1482    9.6044    0.0000 C   0  0  1  0  0  0
    8.5634    9.6044    0.0000 C   0  0
    8.5634   10.4213    0.0000 C   0  0
    7.8559   10.8299    0.0000 C   0  0  2  0  0  0
    7.1482   11.0546    0.0000 C   0  0
    7.8559   11.6469    0.0000 C   0  0  1  0  0  0
    8.5634   12.0554    0.0000 C   0  0
    9.2709   11.6469    0.0000 C   0  0
    9.9784   12.0554    0.0000 C   0  0
   10.6859   11.6469    0.0000 C   0  0
   11.3934   12.0554    0.0000 C   0  0
   10.6859   10.8299    0.0000 C   0  0
    7.0668   11.8583    0.0000 C   0  0
    7.1739    7.0721    0.0000 C   0  0
    7.1740    5.4085    0.0000 O   0  0
    5.7590    5.4085    0.0000 C   0  0
    6.4664    5.0000    0.0000 C   0  0
    5.0000    5.8467    0.0000 O   0  0
   11.3934   11.2384    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
  1  8  1  0
  3  8  1  0
  6 12  1  0
 11 15  1  0
 11 16  1  1
 15 17  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 21 23  1  0
 17 24  1  6
  8 25  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
 21 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020309

> <Synonyms>
LMST03020309

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020309

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C(\CO)/C(=C)C(C)(C)O)\CCC[C@]12C

> <MMDid>
27943

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    9.9678   10.4247    0.0000 C   0  0
   10.6738   10.0171    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   12.0858   11.6475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 19 22  1  6
  3 23  1  6
 10 24  2  0
  1 25  1  1
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020310

> <Synonyms>
LMST03020310

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020310

> <Canonical_Smiles>
C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27944

> <Molecular_Formula>
C28H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.282095

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    9.9678   10.4247    0.0000 C   0  0
   10.6738   10.0171    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   12.0857   10.0172    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 19 22  1  6
  3 23  1  6
 10 24  2  0
  1 25  1  1
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 28 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020311

> <Synonyms>
LMST03020311

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020311

> <Canonical_Smiles>
C[C@H](Cc1ccc(O)cc1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
27945

> <Molecular_Formula>
C28H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.282095

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.7892   11.2379    0.0000 C   0  0
   13.4950   11.6453    0.0000 C   0  0
   14.2007   11.2379    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  2  0
 30 29  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020312

> <Synonyms>
LMST03020312

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020312

> <Canonical_Smiles>
C[C@H](\C=C\C=C\C=C\CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27946

> <Molecular_Formula>
C28H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.297745

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2411    5.4546    0.0000 C   0  0
    6.4537    5.0000    0.0000 C   0  0
    5.6663    5.4546    0.0000 C   0  0
    5.6663    6.3638    0.0000 C   0  0
    6.4537    6.8184    0.0000 C   0  0
    6.4537    7.7670    0.0000 C   0  0
    7.2136    8.2058    0.0000 C   0  0
    7.2136    9.0831    0.0000 C   0  0
    6.4537    9.5218    0.0000 C   0  0
    7.2411    6.3638    0.0000 C   0  0
    6.4537   10.3991    0.0000 C   0  0
    7.2136   10.8379    0.0000 C   0  0
    7.9733   10.3991    0.0000 C   0  0  1  0  0  0
    7.9733    9.5218    0.0000 C   0  0  1  0  0  0
    9.4930    9.5218    0.0000 C   0  0
    9.4930   10.3991    0.0000 C   0  0
    8.7332   10.8379    0.0000 C   0  0  2  0  0  0
    7.9733   11.0792    0.0000 C   0  0
    7.9075    6.7486    0.0000 C   0  0
    8.7332   11.5398    0.0000 C   0  0  2  0  0  0
    8.0187   11.7312    0.0000 C   0  0
    9.3411   11.8907    0.0000 C   0  0
    9.9489   11.5398    0.0000 C   0  0
   10.5567   11.8907    0.0000 C   0  0
   11.1645   11.5398    0.0000 C   0  0
   11.7724   11.8907    0.0000 C   0  0
   11.1645   10.9472    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
    9.3411   12.5570    0.0000 C   0  0
    5.7873    9.1371    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  0
 22 29  1  0
  9 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020313

> <Synonyms>
LMST03020313

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020313

> <Canonical_Smiles>
CC(C)C\C=C(/C)\[C@@H](C)[C@H]1CC[C@H]2C(CCc3cc(O)ccc3C)C(=O)CC[C@]12C

> <MMDid>
27947

> <Molecular_Formula>
C28H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.31848

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.7892   11.2379    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020314

> <Synonyms>
LMST03020314

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020314

> <Canonical_Smiles>
C[C@H](\C=C\C=C\C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27948

> <Molecular_Formula>
C28H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.313395

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0963    5.4253    0.0000 C   0  0  1  0  0  0
    6.3597    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3597    6.7009    0.0000 C   0  0
    6.3597    7.5881    0.0000 C   0  0
    7.0705    7.9986    0.0000 C   0  0
    7.0705    8.8192    0.0000 C   0  0
    6.3597    9.2296    0.0000 C   0  0
    7.0963    6.2757    0.0000 C   0  0
    6.3597   10.0502    0.0000 C   0  0
    7.0705   10.4606    0.0000 C   0  0
    7.7811   10.0502    0.0000 C   0  0  1  0  0  0
    7.7811    9.2296    0.0000 C   0  0  1  0  0  0
    9.2026    9.2296    0.0000 C   0  0
    9.2026   10.0502    0.0000 C   0  0
    8.4919   10.4606    0.0000 C   0  0  2  0  0  0
    7.7811   10.6862    0.0000 C   0  0
    7.7196    6.6355    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4919   11.2812    0.0000 C   0  0  2  0  0  0
    9.2026   11.6915    0.0000 C   0  0  1  0  0  0
    7.6993   11.4936    0.0000 C   0  0
   10.0232   11.6915    0.0000 C   0  0
   10.8438   11.6915    0.0000 C   0  0
   11.6644   11.6915    0.0000 C   0  0
    7.8069    5.0149    0.0000 O   0  0
    9.2026   12.5121    0.0000 O   0  0
   12.3750   11.2812    0.0000 C   0  0
   13.0857   11.6915    0.0000 C   0  0
   12.3750   10.4606    0.0000 C   0  0
   13.0857   10.8709    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020315

> <Synonyms>
LMST03020315

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020315

> <Canonical_Smiles>
C[C@@H]([C@H](O)C#CCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27949

> <Molecular_Formula>
C28H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.30831

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4650    0.0000 C   0  0
   12.7941   12.0574    0.0000 O   0  0
   10.2678   12.3559    0.0000 F   0  0
   11.0833   12.3559    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 24 30  1  0
 24 31  1  0
 22 32  1  0
 22 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020316

> <Synonyms>
LMST03020316

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020316

> <Canonical_Smiles>
C[C@H](CCC(F)(F)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27950

> <Molecular_Formula>
C28H44F2O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.3258514

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0  2  0  0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
   12.4123   11.4828    0.0000 C   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 26 28  1  0
  3 29  1  6
 25 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020317

> <Synonyms>
LMST03020317

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020317

> <Canonical_Smiles>
CC[C@@](C)(O)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27951

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  1  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0  1  0  0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
   12.4123   11.4828    0.0000 C   0  0
    5.0000    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 26 28  1  0
  3 29  1  6
 25 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020318

> <Synonyms>
LMST03020318

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020318

> <Canonical_Smiles>
CC[C@](C)(O)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27952

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1678    5.4222    0.0000 C   0  0
    6.4366    5.0000    0.0000 C   0  0
    5.7054    5.4222    0.0000 C   0  0  1  0  0  0
    5.7054    6.2665    0.0000 C   0  0
    6.4366    6.6886    0.0000 C   0  0
    6.4366    7.5694    0.0000 C   0  0
    7.1422    7.9769    0.0000 C   0  0
    7.1422    8.7915    0.0000 C   0  0
    6.4366    9.1990    0.0000 C   0  0
    7.1678    6.2665    0.0000 C   0  0
    6.4366   10.0136    0.0000 C   0  0
    7.1422   10.4210    0.0000 C   0  0
    7.8477   10.0136    0.0000 C   0  0  1  0  0  0
    7.8477    9.1990    0.0000 C   0  0  1  0  0  0
    9.2589    9.1990    0.0000 C   0  0
    9.2589   10.0136    0.0000 C   0  0
    8.5533   10.4210    0.0000 C   0  0  2  0  0  0
    7.8477   10.6451    0.0000 C   0  0
    8.5533   11.2357    0.0000 C   0  0  1  0  0  0
    9.2589   11.6430    0.0000 C   0  0
    9.9644   11.2357    0.0000 C   0  0
   10.6699   11.6430    0.0000 C   0  0
   11.3754   11.2357    0.0000 C   0  0
   12.0810   11.6430    0.0000 C   0  0
   11.3754   10.4210    0.0000 C   0  0
    7.7664   11.4466    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8733    6.6737    0.0000 C   0  0
   10.6699   12.4576    0.0000 C   0  0
   12.0810   10.8284    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 22 29  1  0
 23 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020319

> <Synonyms>
LMST03020319

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020319

> <Canonical_Smiles>
C[C@H](C\C=C(/C)\C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27953

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
   12.4269   11.4956    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 26 28  1  0
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020320

> <Synonyms>
LMST03020320

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020320

> <Canonical_Smiles>
CCC(C)(O)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27954

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
    7.1429   11.0545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 18 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020321

> <Synonyms>
LMST03020321

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020321

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C=C

> <MMDid>
27955

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.7892   11.2379    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020322

> <Synonyms>
LMST03020322

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020322

> <Canonical_Smiles>
C[C@H](\C=C\CCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27956

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0  2  0  0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
   12.4269   11.4956    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 26 28  1  0
  1 29  1  1
  3 30  1  6
 25 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020323

> <Synonyms>
LMST03020323

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020323

> <Canonical_Smiles>
CC[C@@](C)(O)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27957

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0  1  0  0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
   12.4269   11.4956    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 26 28  1  0
  1 29  1  1
  3 30  1  6
 25 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020324

> <Synonyms>
LMST03020324

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020324

> <Canonical_Smiles>
CC[C@](C)(O)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27958

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 O   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0149    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.0857   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020326

> <Synonyms>
LMST03020326

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020326

> <Canonical_Smiles>
CCC(O)(CC)COC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27959

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.2529    5.4225    0.0000 C   0  0  1  0  0  0
    6.5212    5.0000    0.0000 C   0  0
    5.7895    5.4225    0.0000 C   0  0  1  0  0  0
    5.7895    6.2673    0.0000 C   0  0
    6.5212    6.6897    0.0000 C   0  0
    6.5212    7.5712    0.0000 C   0  0
    7.2273    7.9789    0.0000 C   0  0
    7.2273    8.7941    0.0000 C   0  0
    6.5212    9.2018    0.0000 C   0  0
    7.2529    6.2673    0.0000 C   0  0
    6.5212   10.0171    0.0000 C   0  0  1  0  0  0
    7.2273   10.4247    0.0000 C   0  0
    7.9332   10.0171    0.0000 C   0  0  1  0  0  0
    7.9332    9.2018    0.0000 C   0  0  1  0  0  0
    9.3454    9.2018    0.0000 C   0  0
    9.3454   10.0171    0.0000 C   0  0
    8.6394   10.4247    0.0000 C   0  0  2  0  0  0
    7.9332   10.6489    0.0000 C   0  0
    8.6394   11.2400    0.0000 C   0  0  1  0  0  0
    9.3454   11.6476    0.0000 C   0  0
   10.0514   11.2400    0.0000 C   0  0
   10.7574   11.6476    0.0000 C   0  0
   11.4634   11.2400    0.0000 C   0  0
   12.1694   11.6476    0.0000 C   0  0
   11.4634   10.4247    0.0000 C   0  0
    7.8519   11.4510    0.0000 C   0  0
    5.0836    5.0148    0.0000 O   0  0
    7.9589    6.6749    0.0000 C   0  0
    7.9589    5.0148    0.0000 O   0  0
   12.1694   10.8324    0.0000 O   0  0
    5.8152   10.4246    0.0000 C   0  0
    5.0000   10.4246    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020327

> <Synonyms>
LMST03020327

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020327

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](CCl)C[C@]12C

> <MMDid>
27960

> <Molecular_Formula>
C28H45ClO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.30572271

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8496   10.0170    0.0000 C   0  0  1  0  0  0
    7.8496    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5557   10.4247    0.0000 C   0  0  2  0  0  0
    7.8496   10.6489    0.0000 C   0  0
    8.5557   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6737   11.6475    0.0000 C   0  0  1  0  0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4509    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 F   0  0
   10.2661   12.3535    0.0000 C   0  0
   11.0813   12.3535    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 22 31  1  6
 22 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020328

> <Synonyms>
LMST03020328

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020328

> <Canonical_Smiles>
C[C@H](CC[C@@](C)(O)C(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27961

> <Molecular_Formula>
C28H45FO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.3352732

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.2529    5.4225    0.0000 C   0  0  1  0  0  0
    6.5212    5.0000    0.0000 C   0  0
    5.7895    5.4225    0.0000 C   0  0  1  0  0  0
    5.7895    6.2673    0.0000 C   0  0
    6.5212    6.6897    0.0000 C   0  0
    6.5212    7.5712    0.0000 C   0  0
    7.2273    7.9789    0.0000 C   0  0
    7.2273    8.7941    0.0000 C   0  0
    6.5212    9.2018    0.0000 C   0  0
    7.2529    6.2673    0.0000 C   0  0
    6.5212   10.0171    0.0000 C   0  0  1  0  0  0
    7.2273   10.4247    0.0000 C   0  0
    7.9332   10.0171    0.0000 C   0  0  1  0  0  0
    7.9332    9.2018    0.0000 C   0  0  1  0  0  0
    9.3454    9.2018    0.0000 C   0  0
    9.3454   10.0171    0.0000 C   0  0
    8.6394   10.4247    0.0000 C   0  0  2  0  0  0
    7.9332   10.6489    0.0000 C   0  0
    8.6394   11.2400    0.0000 C   0  0  1  0  0  0
    9.3454   11.6476    0.0000 C   0  0
   10.0514   11.2400    0.0000 C   0  0
   10.7574   11.6476    0.0000 C   0  0
   11.4634   11.2400    0.0000 C   0  0
   12.1694   11.6476    0.0000 C   0  0
   11.4634   10.4247    0.0000 C   0  0
    7.8519   11.4510    0.0000 C   0  0
    5.0836    5.0148    0.0000 O   0  0
    7.9589    6.6749    0.0000 C   0  0
    7.9589    5.0148    0.0000 O   0  0
   12.1694   10.8324    0.0000 O   0  0
    5.8152   10.4246    0.0000 C   0  0
    5.0000   10.4246    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020329

> <Synonyms>
LMST03020329

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020329

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](CF)C[C@]12C

> <MMDid>
27962

> <Molecular_Formula>
C28H45FO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.3352732

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
   12.8984   10.8304    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020330

> <Synonyms>
LMST03020330

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020330

> <Canonical_Smiles>
COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27963

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    5.7829    8.1340    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  6 28  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020331

> <Synonyms>
LMST03020331

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020331

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C(=C/3\C[C@@H](O)CCC3=C)\C)\CCC[C@]12C

> <MMDid>
27964

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    5.7829    8.1340    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  6 28  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020333

> <Synonyms>
LMST03020333

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020333

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C(/C)\C3=C(C)CC[C@H](O)C3

> <MMDid>
27965

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4455    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0  1  0  0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4455    6.8082    0.0000 C   0  0
    6.4455    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0601    0.0000 C   0  0
    6.4455    9.4964    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4455   10.3688    0.0000 C   0  0
    7.2011   10.8051    0.0000 C   0  0
    7.9566   10.3688    0.0000 C   0  0  1  0  0  0
    7.9566    9.4964    0.0000 C   0  0  1  0  0  0
    9.4677    9.4964    0.0000 C   0  0
    9.4677   10.3688    0.0000 C   0  0
    8.7122   10.8051    0.0000 C   0  0  2  0  0  0
    7.9566   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6933    0.0000 C   0  0
    9.3166   11.8519    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5255   11.8519    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7343   11.8519    0.0000 C   0  0
   11.1298   10.9138    0.0000 C   0  0
    8.5537    6.3562    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 19 28  1  0
  3 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020334

> <Synonyms>
LMST03020334

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020334

> <Canonical_Smiles>
C\C=C/1\C(\C[C@H](CC1)O)=C/C=C/2\CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C

> <MMDid>
27966

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.8164    5.4537    0.0000 C   0  0  1  0  0  0
    7.0305    5.0000    0.0000 C   0  0
    6.2447    5.4537    0.0000 C   0  0
    6.2447    6.3611    0.0000 C   0  0
    7.0305    6.8148    0.0000 C   0  0
    7.0305    7.7615    0.0000 C   0  0
    7.7889    8.1994    0.0000 C   0  0
    7.7889    9.0750    0.0000 C   0  0
    7.0305    9.5129    0.0000 C   0  0
    7.8164    6.3611    0.0000 C   0  0
    7.0305   10.3884    0.0000 C   0  0
    7.7889   10.8263    0.0000 C   0  0
    8.5471   10.3884    0.0000 C   0  0  1  0  0  0
    8.5471    9.5129    0.0000 C   0  0  1  0  0  0
   10.0638    9.5129    0.0000 C   0  0
   10.0638   10.3884    0.0000 C   0  0
    9.3055   10.8263    0.0000 C   0  0  2  0  0  0
    8.5471   11.0672    0.0000 C   0  0
    9.3055   11.5268    0.0000 C   0  0  2  0  0  0
    8.5924   11.7178    0.0000 C   0  0
    9.9121   11.8770    0.0000 C   0  0
   10.5188   11.5268    0.0000 C   0  0
   11.1254   11.8770    0.0000 C   0  0
   11.7320   11.5268    0.0000 C   0  0
   12.3387   11.8770    0.0000 C   0  0
   11.7320   10.9354    0.0000 C   0  0
    5.6580    6.6999    0.0000 C   0  0
    5.0000    6.3200    0.0000 C   0  0
    8.4778    5.0718    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 19 20  1  6
  4 27  2  0
 27 28  1  0
  1 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020335

> <Synonyms>
LMST03020335

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020335

> <Canonical_Smiles>
C\C=C/1\C(\C[C@H](CC1)O)=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C

> <MMDid>
27967

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2332    5.4530    0.0000 C   0  0  1  0  0  0
    6.4485    5.0000    0.0000 C   0  0
    5.6640    5.4530    0.0000 C   0  0  2  0  0  0
    5.6640    6.3590    0.0000 C   0  0
    6.4485    6.8120    0.0000 C   0  0
    6.4485    7.7571    0.0000 C   0  0
    7.2057    8.1944    0.0000 C   0  0
    7.2057    9.0685    0.0000 C   0  0
    6.4485    9.5057    0.0000 C   0  0
    7.2332    6.3590    0.0000 C   0  0
    6.4485   10.3799    0.0000 C   0  0
    7.2057   10.8171    0.0000 C   0  0
    7.9627   10.3799    0.0000 C   0  0  1  0  0  0
    7.9627    9.5057    0.0000 C   0  0  1  0  0  0
    9.4770    9.5057    0.0000 C   0  0
    9.4770   10.3799    0.0000 C   0  0
    8.7199   10.8171    0.0000 C   0  0  2  0  0  0
    7.9627   11.0576    0.0000 C   0  0
    7.8971    6.7423    0.0000 C   0  0
    8.7199   11.5165    0.0000 C   0  0  2  0  0  0
    8.0080   11.7072    0.0000 C   0  0
    9.3256   11.8662    0.0000 C   0  0
    9.9313   11.5165    0.0000 C   0  0
   10.5370   11.8662    0.0000 C   0  0
   11.1426   11.5165    0.0000 C   0  0
   11.7483   11.8662    0.0000 C   0  0
   11.1426   10.9261    0.0000 C   0  0
    5.0000    5.0696    0.0000 C   0  0
    7.8971    5.0696    0.0000 O   0  0
   11.8065   11.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  1
  1 29  1  1
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020336

> <Synonyms>
LMST03020336

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020336

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](C)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27968

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.3292    5.4209    0.0000 C   0  0  1  0  0  0
    6.6002    5.0000    0.0000 C   0  0
    5.8712    5.4209    0.0000 C   0  0
    5.8712    6.2627    0.0000 C   0  0
    6.6002    6.6835    0.0000 C   0  0
    6.6002    7.5617    0.0000 C   0  0  1  0  0  0
    7.3037    7.9679    0.0000 C   0  0
    7.3037    8.7801    0.0000 C   0  0
    6.6002    9.1863    0.0000 C   0  0
    7.3292    6.2627    0.0000 C   0  0
    6.6002    9.9986    0.0000 C   0  0
    7.3037   10.4047    0.0000 C   0  0
    8.0070    9.9986    0.0000 C   0  0  1  0  0  0
    8.0070    9.1863    0.0000 C   0  0  1  0  0  0
    9.4139    9.1863    0.0000 C   0  0
    9.4139    9.9986    0.0000 C   0  0
    8.7106   10.4047    0.0000 C   0  0  2  0  0  0
    8.0070   10.6281    0.0000 C   0  0
    8.7106   11.2170    0.0000 C   0  0  1  0  0  0
    9.4139   11.6231    0.0000 C   0  0
    7.9260   11.4272    0.0000 C   0  0
    8.0325    5.0148    0.0000 O   0  0
    5.1678    6.6688    0.0000 C   0  0
    5.7034    7.4166    0.0000 S   0  0
    5.7034    8.2288    0.0000 O   0  0
    5.0000    7.8227    0.0000 O   0  0
    6.6002    8.2953    0.0000 C   0  0
   10.1173   11.2170    0.0000 C   0  0
   10.8208   11.6231    0.0000 C   0  0
   11.5241   11.2170    0.0000 C   0  0
   12.2275   11.6231    0.0000 C   0  0
   11.5241   10.4047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
  6 27  1  1
 28 20  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 30 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020337

> <Synonyms>
LMST03020337

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020337

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@]3(C)C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27969

> <Molecular_Formula>
C28H46O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.316766

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.3292    5.4209    0.0000 C   0  0  1  0  0  0
    6.6002    5.0000    0.0000 C   0  0
    5.8712    5.4209    0.0000 C   0  0
    5.8712    6.2627    0.0000 C   0  0
    6.6002    6.6835    0.0000 C   0  0
    6.6002    7.5617    0.0000 C   0  0  2  0  0  0
    7.3037    7.9679    0.0000 C   0  0
    7.3037    8.7801    0.0000 C   0  0
    6.6002    9.1863    0.0000 C   0  0
    7.3292    6.2627    0.0000 C   0  0
    6.6002    9.9986    0.0000 C   0  0
    7.3037   10.4047    0.0000 C   0  0
    8.0070    9.9986    0.0000 C   0  0  1  0  0  0
    8.0070    9.1863    0.0000 C   0  0  1  0  0  0
    9.4139    9.1863    0.0000 C   0  0
    9.4139    9.9986    0.0000 C   0  0
    8.7106   10.4047    0.0000 C   0  0  2  0  0  0
    8.0070   10.6281    0.0000 C   0  0
    8.7106   11.2170    0.0000 C   0  0  1  0  0  0
    9.4139   11.6231    0.0000 C   0  0
    7.9260   11.4272    0.0000 C   0  0
    8.0325    5.0148    0.0000 O   0  0
    5.1678    6.6688    0.0000 C   0  0
    5.7034    7.4166    0.0000 S   0  0
    5.7034    8.2288    0.0000 O   0  0
    5.0000    7.8227    0.0000 O   0  0
    6.6002    8.2953    0.0000 C   0  0
   10.1173   11.2170    0.0000 C   0  0
   10.8208   11.6231    0.0000 C   0  0
   11.5241   11.2170    0.0000 C   0  0
   12.2275   11.6231    0.0000 C   0  0
   11.5241   10.4047    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  6
  1 22  1  1
  4 23  1  0
 24 23  1  0
 24  6  1  0
 24 25  2  0
 24 26  2  0
  6 27  1  6
 28 20  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 30 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020338

> <Synonyms>
LMST03020338

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020338

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@]3(C)C4=C(CC[C@H](O)C4)CS3(=O)=O)\CCC[C@]12C

> <MMDid>
27970

> <Molecular_Formula>
C28H46O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.316766

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0835   10.8304    0.0000 C   0  0
   12.7891   11.2379    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020339

> <Synonyms>
LMST03020339

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020339

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27971

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.1947    0.0000 C   0  0  2  0  0  0
    6.4371    5.7723    0.0000 C   0  0
    5.7057    6.1947    0.0000 C   0  0  2  0  0  0
    5.7057    7.0392    0.0000 C   0  0
    6.4371    7.4615    0.0000 C   0  0
    6.4371    8.3427    0.0000 C   0  0
    7.1430    8.7502    0.0000 C   0  0
    7.1430    9.5652    0.0000 C   0  0
    6.4371    9.9728    0.0000 C   0  0
    7.1686    7.0392    0.0000 C   0  0
    6.4371   10.7877    0.0000 C   0  0
    7.1430   11.1953    0.0000 C   0  0
    7.8487   10.7877    0.0000 C   0  0  1  0  0  0
    7.8487    9.9728    0.0000 C   0  0  1  0  0  0
    9.2604    9.9728    0.0000 C   0  0
    9.2604   10.7877    0.0000 C   0  0
    8.5546   11.1953    0.0000 C   0  0  2  0  0  0
    7.8487   11.4194    0.0000 C   0  0
    8.5546   12.0102    0.0000 C   0  0  1  0  0  0
    9.2603   12.4177    0.0000 C   0  0
    9.9661   12.0102    0.0000 C   0  0
   10.6719   12.4177    0.0000 C   0  0
   11.3776   12.0102    0.0000 C   0  0
   12.0834   12.4177    0.0000 C   0  0
   11.3776   11.1953    0.0000 C   0  0
    7.7674   12.2211    0.0000 C   0  0
    5.0000    5.7872    0.0000 O   0  0
    7.8743    7.4467    0.0000 C   0  0
    7.8743    5.7872    0.0000 C   0  0
   12.0834   11.6028    0.0000 O   0  0
    8.0853    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  1
 10 28  2  0
  1 29  1  6
 23 30  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020340

> <Synonyms>
LMST03020340

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020340

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
27972

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.1947    0.0000 C   0  0  1  0  0  0
    6.4371    5.7723    0.0000 C   0  0
    5.7057    6.1947    0.0000 C   0  0  1  0  0  0
    5.7057    7.0392    0.0000 C   0  0
    6.4371    7.4615    0.0000 C   0  0
    6.4371    8.3427    0.0000 C   0  0
    7.1430    8.7502    0.0000 C   0  0
    7.1430    9.5652    0.0000 C   0  0
    6.4371    9.9728    0.0000 C   0  0
    7.1686    7.0392    0.0000 C   0  0
    6.4371   10.7877    0.0000 C   0  0
    7.1430   11.1953    0.0000 C   0  0
    7.8487   10.7877    0.0000 C   0  0  1  0  0  0
    7.8487    9.9728    0.0000 C   0  0  1  0  0  0
    9.2604    9.9728    0.0000 C   0  0
    9.2604   10.7877    0.0000 C   0  0
    8.5546   11.1953    0.0000 C   0  0  2  0  0  0
    7.8487   11.4194    0.0000 C   0  0
    8.5546   12.0102    0.0000 C   0  0  1  0  0  0
    9.2603   12.4177    0.0000 C   0  0
    9.9661   12.0102    0.0000 C   0  0
   10.6719   12.4177    0.0000 C   0  0
   11.3776   12.0102    0.0000 C   0  0
   12.0834   12.4177    0.0000 C   0  0
   11.3776   11.1953    0.0000 C   0  0
    7.7674   12.2211    0.0000 C   0  0
    5.0000    5.7872    0.0000 O   0  0
    7.8743    7.4467    0.0000 C   0  0
    7.8743    5.7872    0.0000 C   0  0
   12.0834   11.6028    0.0000 O   0  0
    8.0853    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020341

> <Synonyms>
LMST03020341

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020341

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
27973

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0  1  0  0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6454    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   12.0834   10.8304    0.0000 O   0  0
    9.2603   12.4602    0.0000 O   0  0
    9.9661   12.8677    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 20 30  1  6
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020342

> <Synonyms>
LMST03020342

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020342

> <Canonical_Smiles>
CO[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27974

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6454    0.0000 C   0  0  2  0  0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6454    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   12.0834   10.8304    0.0000 O   0  0
    9.2603   12.4602    0.0000 O   0  0
    9.9661   12.8677    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 20 30  1  1
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020343

> <Synonyms>
LMST03020343

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020343

> <Canonical_Smiles>
CO[C@@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
27975

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    6.5324    7.5084    0.0000 C   0  0
    6.5324    8.3948    0.0000 C   0  0
    7.2425    8.8048    0.0000 C   0  0
    7.2425    9.6247    0.0000 C   0  0
    6.5324   10.0347    0.0000 C   0  0
    6.5324   10.8545    0.0000 C   0  0
    7.2425   11.2646    0.0000 C   0  0
    7.9524   10.8545    0.0000 C   0  0  1  0  0  0
    7.9524   10.0347    0.0000 C   0  0  1  0  0  0
    9.3727   10.0347    0.0000 C   0  0
    9.3727   10.8545    0.0000 C   0  0
    8.6626   11.2646    0.0000 C   0  0  2  0  0  0
    7.9524   11.4901    0.0000 C   0  0
    8.6626   12.0844    0.0000 C   0  0  1  0  0  0
    9.3726   12.4944    0.0000 C   0  0
   10.0827   12.0844    0.0000 C   0  0
   10.7926   12.4944    0.0000 C   0  0
   11.5026   12.0844    0.0000 C   0  0
   12.2127   12.4944    0.0000 C   0  0
   11.5026   11.2646    0.0000 C   0  0
    7.8707   12.2966    0.0000 C   0  0
   12.2127   11.6745    0.0000 O   0  0
    5.7404    7.2961    0.0000 C   0  0
    5.4126    6.5447    0.0000 O   0  0
    5.7957    5.8199    0.0000 C   0  0
    6.6012    5.6674    0.0000 O   0  0
    7.2227    6.2022    0.0000 C   0  0
    7.1920    7.0215    0.0000 C   0  0
    7.9168    7.4046    0.0000 C   0  0
    5.7957    5.0000    0.0000 C   0  0
    5.0000    5.6225    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
  4  9  1  0
  8 12  1  0
  8 13  1  1
 12 14  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 18 20  1  0
 14 21  1  6
 18 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  1  1  0
 28 29  2  0
 25 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020344

> <Synonyms>
LMST03020344

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020344

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\COC(C)(C)OCC3=C)\CCC[C@]12C

> <MMDid>
27976

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.8149    0.0000 C   0  0  1  0  0  0
    6.4371    5.3926    0.0000 C   0  0
    5.7057    5.8149    0.0000 C   0  0  1  0  0  0
    5.7057    6.6595    0.0000 C   0  0
    6.4371    7.0818    0.0000 C   0  0
    6.4371    7.9630    0.0000 C   0  0
    7.1430    8.3705    0.0000 C   0  0
    7.1430    9.1855    0.0000 C   0  0
    6.4371    9.5931    0.0000 C   0  0
    7.1686    6.6595    0.0000 C   0  0
    6.4371   10.4080    0.0000 C   0  0
    7.1430   10.8156    0.0000 C   0  0
    7.8487   10.4080    0.0000 C   0  0  1  0  0  0
    7.8487    9.5931    0.0000 C   0  0  1  0  0  0
    9.2604    9.5931    0.0000 C   0  0
    9.2604   10.4080    0.0000 C   0  0
    8.5546   10.8156    0.0000 C   0  0  2  0  0  0
    7.8487   11.0397    0.0000 C   0  0
    8.5546   11.6305    0.0000 C   0  0  1  0  0  0
    9.2603   12.0380    0.0000 C   0  0
    9.9661   11.6305    0.0000 C   0  0
   10.6719   12.0380    0.0000 C   0  0
   11.3776   11.6305    0.0000 C   0  0
   12.0834   12.0380    0.0000 C   0  0
   11.3776   10.8156    0.0000 C   0  0
    7.7674   11.8414    0.0000 C   0  0
    5.0000    5.4075    0.0000 O   0  0
    7.8743    7.0670    0.0000 C   0  0
   12.0834   11.2231    0.0000 O   0  0
    7.8743    5.4075    0.0000 O   0  0
    7.1686    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
  1 30  1  1
  1 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020345

> <Synonyms>
LMST03020345

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020345

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@](C)(O)C3=C)\CCC[C@]12C

> <MMDid>
27977

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.8149    0.0000 C   0  0  2  0  0  0
    6.4371    5.3926    0.0000 C   0  0
    5.7057    5.8149    0.0000 C   0  0  1  0  0  0
    5.7057    6.6595    0.0000 C   0  0
    6.4371    7.0818    0.0000 C   0  0
    6.4371    7.9630    0.0000 C   0  0
    7.1430    8.3705    0.0000 C   0  0
    7.1430    9.1855    0.0000 C   0  0
    6.4371    9.5931    0.0000 C   0  0
    7.1686    6.6595    0.0000 C   0  0
    6.4371   10.4080    0.0000 C   0  0
    7.1430   10.8156    0.0000 C   0  0
    7.8487   10.4080    0.0000 C   0  0  1  0  0  0
    7.8487    9.5931    0.0000 C   0  0  1  0  0  0
    9.2604    9.5931    0.0000 C   0  0
    9.2604   10.4080    0.0000 C   0  0
    8.5546   10.8156    0.0000 C   0  0  2  0  0  0
    7.8487   11.0397    0.0000 C   0  0
    8.5546   11.6305    0.0000 C   0  0  1  0  0  0
    9.2603   12.0380    0.0000 C   0  0
    9.9661   11.6305    0.0000 C   0  0
   10.6719   12.0380    0.0000 C   0  0
   11.3776   11.6305    0.0000 C   0  0
   12.0834   12.0380    0.0000 C   0  0
   11.3776   10.8156    0.0000 C   0  0
    7.7674   11.8414    0.0000 C   0  0
    5.0000    5.4075    0.0000 O   0  0
    7.8743    7.0670    0.0000 C   0  0
   12.0834   11.2231    0.0000 O   0  0
    7.8743    5.4075    0.0000 O   0  0
    7.1686    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
  1 30  1  6
  1 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020346

> <Synonyms>
LMST03020346

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020346

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@](C)(O)C3=C)\CCC[C@]12C

> <MMDid>
27978

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1672    5.4220    0.0000 C   0  0  1  0  0  0
    6.4362    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2661    0.0000 C   0  0
    6.4362    6.6881    0.0000 C   0  0
    6.4362    7.5686    0.0000 C   0  0
    7.1416    7.9759    0.0000 C   0  0
    7.1672    6.2661    0.0000 C   0  0
    8.5798    9.9510    0.0000 C   0  0  2  0  0  0
    8.5798    9.1366    0.0000 C   0  0  1  0  0  0
    9.9905    9.1366    0.0000 C   0  0
    9.9905    9.9510    0.0000 C   0  0
    9.2852   10.3583    0.0000 C   0  0  2  0  0  0
    8.5798   10.5823    0.0000 C   0  0
    9.2852   11.1727    0.0000 C   0  0  1  0  0  0
    9.9905   11.5799    0.0000 C   0  0
   10.6958   11.1727    0.0000 C   0  0
   11.4011   11.5799    0.0000 C   0  0
   12.1064   11.1727    0.0000 C   0  0
   12.8117   11.5799    0.0000 C   0  0
   12.1064   10.3583    0.0000 C   0  0
    8.4985   11.3835    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8724    6.6732    0.0000 C   0  0
   12.8117   10.7655    0.0000 O   0  0
    7.8724    5.0148    0.0000 O   0  0
    7.9430   10.4588    0.0000 C   0  0
    7.1490   10.2776    0.0000 C   0  0
    6.7957    9.5438    0.0000 C   0  0
    7.1490    8.8100    0.0000 C   0  0
    7.9430    8.6288    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  1
  1  8  1  0
  5  8  1  0
  9 13  1  0
  9 14  1  1
 13 15  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 19 21  1  0
 15 22  1  6
  3 23  1  6
  8 24  2  0
 19 25  1  0
  1 26  1  1
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 10  1  0
  7 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020347

> <Synonyms>
LMST03020347

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020347

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27979

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  6
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020348

> <Synonyms>
LMST03020348

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020348

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27980

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  1
  1 29  1  1
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020349

> <Synonyms>
LMST03020349

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020349

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27981

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  6
  1 29  1  1
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020350

> <Synonyms>
LMST03020350

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020350

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27982

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  1
  1 29  1  6
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020351

> <Synonyms>
LMST03020351

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020351

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27983

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  6
  1 29  1  6
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020352

> <Synonyms>
LMST03020352

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020352

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27984

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  1
  1 29  1  6
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020353

> <Synonyms>
LMST03020353

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020353

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27985

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  6
  1 29  1  6
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020354

> <Synonyms>
LMST03020354

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020354

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27986

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  1
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020355

> <Synonyms>
LMST03020355

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020355

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27987

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  6
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020356

> <Synonyms>
LMST03020356

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020356

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27988

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  1
  1 29  1  1
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020357

> <Synonyms>
LMST03020357

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020357

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27989

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  6
  1 29  1  1
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020358

> <Synonyms>
LMST03020358

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020358

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27990

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  1
  1 29  1  6
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020359

> <Synonyms>
LMST03020359

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020359

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27991

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  6
  1 29  1  6
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020360

> <Synonyms>
LMST03020360

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020360

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27992

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  1
  1 29  1  6
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020361

> <Synonyms>
LMST03020361

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020361

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27993

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  2  0  0  0
    6.4564    5.6676    0.0000 C   0  0  1  0  0  0
    5.6676    6.1230    0.0000 C   0  0  2  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  1  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  1
  2 28  1  6
  1 29  1  6
  3 30  1  1
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020362

> <Synonyms>
LMST03020362

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020362

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@@H](C)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27994

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0  1  0  0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    5.7861   10.7747    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 11 28  1  6
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020363

> <Synonyms>
LMST03020363

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020363

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](C)C[C@]12C

> <MMDid>
27995

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0  2  0  0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    5.7861   10.7747    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 11 28  1  1
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020364

> <Synonyms>
LMST03020364

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020364

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C)C[C@]12C

> <MMDid>
27996

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
    7.1429   11.0545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 18 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020365

> <Synonyms>
LMST03020365

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020365

> <Canonical_Smiles>
CC[C@]12CCC\C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)\[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O

> <MMDid>
27997

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4230    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4230    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8744    5.0148    0.0000 O   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020366

> <Synonyms>
LMST03020366

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020366

> <Canonical_Smiles>
C[C@H](CCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27998

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2177    8.2118    0.0000 C   0  0
    7.2177    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2453    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2177   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5014    9.5303    0.0000 C   0  0
    9.5014   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0906    0.0000 C   0  0
    7.9129    6.7518    0.0000 C   0  0
    8.7402   11.5520    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5520    0.0000 C   0  0
   10.5672   11.9036    0.0000 C   0  0  2  0  0  0
   11.1760   11.5520    0.0000 C   0  0
   11.7851   11.9036    0.0000 C   0  0
   11.1760   10.9584    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
   11.8436   11.1666    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 24 28  1  1
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020367

> <Synonyms>
LMST03020367

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020367

> <Canonical_Smiles>
C[C@H](CC[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
27999

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4230    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4230    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  2  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8744    5.0148    0.0000 O   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020368

> <Synonyms>
LMST03020368

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020368

> <Canonical_Smiles>
C[C@@H](CCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28000

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  2  0  0  0
    9.2618   11.6476    0.0000 S   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   12.7917   10.4249    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020369

> <Synonyms>
LMST03020369

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020369

> <Canonical_Smiles>
C[C@@H](SCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28001

> <Molecular_Formula>
C28H46O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.316766

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 S   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   12.7917   10.4249    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020370

> <Synonyms>
LMST03020370

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020370

> <Canonical_Smiles>
C[C@H](SCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28002

> <Molecular_Formula>
C28H46O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.316766

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
   12.4269   11.4956    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
 26 28  1  0
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020371

> <Synonyms>
LMST03020371

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020371

> <Canonical_Smiles>
CCC(C)(O)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28003

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 S   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   12.0857   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020373

> <Synonyms>
LMST03020373

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020373

> <Canonical_Smiles>
CCC(O)(CC)CCS[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28004

> <Molecular_Formula>
C28H46O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.316766

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  2  0  0  0
    9.2617   11.6475    0.0000 S   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   12.0857   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  1
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020374

> <Synonyms>
LMST03020374

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020374

> <Canonical_Smiles>
CCC(O)(CC)CCS[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28005

> <Molecular_Formula>
C28H46O3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.316766

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 O   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0  1  0  0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   12.0857   10.0172    0.0000 C   0  0
   10.6738   12.4628    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 25 31  1  0
 22 32  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020375

> <Synonyms>
LMST03020375

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020375

> <Canonical_Smiles>
CCC(CC)[C@@H](O)CO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28006

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 O   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0  2  0  0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   12.0857   10.0172    0.0000 C   0  0
   10.6738   12.4628    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 25 31  1  0
 22 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020376

> <Synonyms>
LMST03020376

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020376

> <Canonical_Smiles>
CCC(CC)[C@H](O)CO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28007

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0  1  0  0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    5.7316   10.4246    0.0000 O   0  0
    5.0257   10.0170    0.0000 C   0  0
   12.0858   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 11 30  1  6
 30 31  1  0
 23 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020377

> <Synonyms>
LMST03020377

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020377

> <Canonical_Smiles>
CO[C@H]1C\C(=C/C=C\2/C[C@@H](O)C[C@H](O)C2=C)\[C@@H]3CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]3(C)C1

> <MMDid>
28008

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0  1  0  0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    5.7316   10.4246    0.0000 C   0  0
    5.0257   10.0170    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 11 30  1  6
 30 31  1  0
 23 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020378

> <Synonyms>
LMST03020378

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020378

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](CO)C[C@]12C

> <MMDid>
28009

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0  2  0  0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    5.7316   10.4246    0.0000 O   0  0
    5.0257   10.0170    0.0000 C   0  0
   12.0858   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 11 30  1  1
 30 31  1  0
 23 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020379

> <Synonyms>
LMST03020379

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020379

> <Canonical_Smiles>
CO[C@@H]1C\C(=C/C=C\2/C[C@@H](O)C[C@H](O)C2=C)\[C@@H]3CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]3(C)C1

> <MMDid>
28010

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    8.5546   12.0528    0.0000 C   0  0
    7.7674   11.4488    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.0834   10.8304    0.0000 O   0  0
    7.3599   12.1546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 19 27  1  1
  3 28  1  6
 10 29  2  0
  1 30  1  1
 23 31  1  0
 27 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020380

> <Synonyms>
LMST03020380

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020380

> <Canonical_Smiles>
CO[C@@](C)(CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28011

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 O   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   13.4978   11.6475    0.0000 C   0  0
   12.7918   10.4248    0.0000 C   0  0
   13.4978   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020381

> <Synonyms>
LMST03020381

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020381

> <Canonical_Smiles>
C[C@H](OCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28012

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  2  0  0  0
    9.2617   11.6475    0.0000 O   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   13.4978   11.6475    0.0000 C   0  0
   12.7918   10.4248    0.0000 C   0  0
   13.4978   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020382

> <Synonyms>
LMST03020382

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020382

> <Canonical_Smiles>
C[C@@H](OCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28013

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 O   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0149    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.0857   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020383

> <Synonyms>
LMST03020383

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020383

> <Canonical_Smiles>
CCC(O)(CC)CCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28014

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 O   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   13.4978   11.6475    0.0000 C   0  0
   12.7918   10.4248    0.0000 C   0  0
   13.4978   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020384

> <Synonyms>
LMST03020384

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020384

> <Canonical_Smiles>
C[C@H](COCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28015

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  2  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 O   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2399    0.0000 C   0  0
   13.4978   11.6475    0.0000 C   0  0
   12.7918   10.4248    0.0000 C   0  0
   13.4978   10.8323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 29 24  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020385

> <Synonyms>
LMST03020385

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020385

> <Canonical_Smiles>
C[C@@H](COCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28016

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4230    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4230    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
    8.5546   12.0529    0.0000 C   0  0
    7.7674   11.4489    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8744    5.0148    0.0000 O   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0835   12.4603    0.0000 C   0  0
   12.7892   12.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
 19 26  1  1
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 24 31  1  0
 24 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020387

> <Synonyms>
LMST03020387

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020387

> <Canonical_Smiles>
CC(C)(O)CCCC[C@](C)(O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28017

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    5.4555    0.0000 C   0  0  1  0  0  0
    6.4564    5.0000    0.0000 C   0  0
    5.6676    5.4555    0.0000 C   0  0  1  0  0  0
    5.6676    6.3664    0.0000 C   0  0
    6.4564    6.8218    0.0000 C   0  0
    6.4564    7.7722    0.0000 C   0  0
    7.2177    8.2118    0.0000 C   0  0
    7.2177    9.0907    0.0000 C   0  0
    6.4564    9.5303    0.0000 C   0  0
    7.2453    6.3664    0.0000 C   0  0
    6.4564   10.4093    0.0000 C   0  0
    7.2177   10.8489    0.0000 C   0  0
    7.9789   10.4093    0.0000 C   0  0  1  0  0  0
    7.9789    9.5303    0.0000 C   0  0  1  0  0  0
    9.5014    9.5303    0.0000 C   0  0
    9.5014   10.4093    0.0000 C   0  0
    8.7402   10.8489    0.0000 C   0  0  2  0  0  0
    7.9789   11.0906    0.0000 C   0  0
    7.9129    6.7518    0.0000 C   0  0
    8.7402   11.5520    0.0000 C   0  0  2  0  0  0
    8.0244   11.7438    0.0000 C   0  0
    9.3492   11.9036    0.0000 C   0  0
    9.9582   11.5520    0.0000 C   0  0  2  0  0  0
   10.5672   11.9036    0.0000 C   0  0
   11.1760   11.5520    0.0000 C   0  0
   11.7851   11.9036    0.0000 C   0  0
   11.1760   10.9584    0.0000 C   0  0
    7.9129    5.0700    0.0000 O   0  0
    5.0000    5.0700    0.0000 O   0  0
    9.9582   10.8844    0.0000 O   0  0
   11.8436   11.1666    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 23 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020388

> <Synonyms>
LMST03020388

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020388

> <Canonical_Smiles>
C[C@H](C[C@@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28018

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.2608    5.4586    0.0000 C   0  0  1  0  0  0
    6.4664    5.0000    0.0000 C   0  0
    5.6722    5.4586    0.0000 C   0  0  1  0  0  0
    5.6722    6.3758    0.0000 C   0  0
    6.4664    6.8344    0.0000 C   0  0
    6.4664    7.7912    0.0000 C   0  0
    7.2330    8.2338    0.0000 C   0  0
    7.2330    9.1188    0.0000 C   0  0
    6.4664    9.5615    0.0000 C   0  0
    7.2608    6.3758    0.0000 C   0  0
    6.4664   10.4465    0.0000 C   0  0
    7.2330   10.8891    0.0000 C   0  0
    7.9993   10.4465    0.0000 C   0  0  1  0  0  0
    7.9993    9.5615    0.0000 C   0  0  1  0  0  0
    9.5324    9.5615    0.0000 C   0  0
    9.5324   10.4465    0.0000 C   0  0
    8.7659   10.8891    0.0000 C   0  0  2  0  0  0
    7.9993   11.1325    0.0000 C   0  0
    7.9329    6.7639    0.0000 C   0  0
    8.7659   11.5971    0.0000 C   0  0  2  0  0  0
    8.0452   11.7902    0.0000 C   0  0
    9.3791   11.9511    0.0000 C   0  0
    9.9923   11.5971    0.0000 C   0  0  2  0  0  0
   10.6054   11.9511    0.0000 C   0  0
   11.2185   11.5971    0.0000 C   0  0
   11.8318   11.9511    0.0000 C   0  0
   11.2185   10.9993    0.0000 C   0  0
    7.9329    5.0705    0.0000 O   0  0
    5.0000    5.0705    0.0000 O   0  0
   11.8907   11.2090    0.0000 O   0  0
   10.4581   11.1312    0.0000 O   0  0
    9.8281   10.9845    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  1 28  1  1
  3 29  1  6
 25 30  1  0
 23 31  1  6
 23 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020389

> <Synonyms>
LMST03020389

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020389

> <Canonical_Smiles>
C[C@H](C[C@@](C)(O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28019

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  2  0  0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
    9.9678   10.4247    0.0000 C   0  0
   10.6738   10.0171    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   12.0857   11.6476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 19 20  1  6
  3 21  1  6
 10 22  2  0
  1 23  1  1
 24 19  1  0
 25 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020390

> <Synonyms>
LMST03020390

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020390

> <Canonical_Smiles>
C[C@H](Cc1cccc(C)c1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28020

> <Molecular_Formula>
C29H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.30283

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.8573    5.4236    0.0000 C   0  0  1  0  0  0
    7.1235    5.0000    0.0000 C   0  0
    6.3899    5.4236    0.0000 C   0  0  1  0  0  0
    6.3899    6.2709    0.0000 C   0  0
    7.1235    6.6945    0.0000 C   0  0
    7.1235    7.5784    0.0000 C   0  0
    7.8317    7.9872    0.0000 C   0  0
    7.8317    8.8047    0.0000 C   0  0
    7.1235    9.2136    0.0000 C   0  0
    7.8573    6.2709    0.0000 C   0  0
    7.1235   10.0311    0.0000 C   0  0
    7.8317   10.4399    0.0000 C   0  0
    8.5396   10.0311    0.0000 C   0  0  1  0  0  0
    8.5396    9.2136    0.0000 C   0  0  1  0  0  0
    9.9557    9.2136    0.0000 C   0  0
    9.9557   10.0311    0.0000 C   0  0
    9.2477   10.4399    0.0000 C   0  0
    8.5396   10.6648    0.0000 C   0  0
    8.4782    6.6294    0.0000 C   0  0
    5.7689    5.0651    0.0000 O   0  0
    9.2477   11.2574    0.0000 C   0  0
    9.9557   11.6662    0.0000 C   0  0
    8.5652    5.0149    0.0000 O   0  0
    8.5398   11.6662    0.0000 C   0  0
    7.8318   12.0749    0.0000 C   0  0
    7.1238   12.4837    0.0000 C   0  0
    6.4159   12.0749    0.0000 C   0  0
    6.4159   11.2575    0.0000 C   0  0
    5.7079   12.4837    0.0000 C   0  0
    5.7078   11.6662    0.0000 O   0  0
    5.7079   10.8488    0.0000 C   0  0
    5.0000   12.0749    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  2  0
  1 23  1  1
 21 22  1  0
 21 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020391

> <Synonyms>
LMST03020391

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020391

> <Canonical_Smiles>
CCC(O)(CC)CC#C\C(=C/1\CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)\C

> <MMDid>
28021

> <Molecular_Formula>
C29H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.313395

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0961    5.4252    0.0000 C   0  0  1  0  0  0
    6.3596    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2756    0.0000 C   0  0
    6.3596    6.7007    0.0000 C   0  0
    6.3596    7.5879    0.0000 C   0  0
    7.0703    7.9982    0.0000 C   0  0
    7.0703    8.8188    0.0000 C   0  0
    6.3596    9.2291    0.0000 C   0  0
    7.0961    6.2756    0.0000 C   0  0
    6.3596   10.0497    0.0000 C   0  0
    7.0703   10.4600    0.0000 C   0  0
    7.7808   10.0497    0.0000 C   0  0  1  0  0  0
    7.7808    9.2291    0.0000 C   0  0  1  0  0  0
    9.2022    9.2291    0.0000 C   0  0
    9.2022   10.0497    0.0000 C   0  0
    8.4915   10.4600    0.0000 C   0  0  2  0  0  0
    7.7808   10.6857    0.0000 C   0  0
    7.7193    6.6354    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4915   11.2805    0.0000 C   0  0
    7.8066    5.0149    0.0000 O   0  0
    9.2021   11.6908    0.0000 C   0  0
    7.7810   11.6908    0.0000 C   0  0
    9.9127   12.1010    0.0000 C   0  0
   10.6224   12.5112    0.0000 C   0  0
   11.3331   12.1014    0.0000 C   0  0
   12.0434   12.5120    0.0000 C   0  0
   11.3335   11.2809    0.0000 C   0  0
   12.0439   11.6915    0.0000 O   0  0
   12.7541   12.1021    0.0000 C   0  0
   12.0443   10.8711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
  1 22  1  1
 21 23  1  0
 21 24  2  0
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020392

> <Synonyms>
LMST03020392

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020392

> <Canonical_Smiles>
CCC(O)(CC)CC#CC(=C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28022

> <Molecular_Formula>
C29H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.313395

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3601    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2761    0.0000 C   0  0
    6.3601    6.7014    0.0000 C   0  0
    6.3601    7.5889    0.0000 C   0  0
    7.0711    7.9994    0.0000 C   0  0
    7.0711    8.8202    0.0000 C   0  0
    6.3601    9.2308    0.0000 C   0  0
    7.0969    6.2761    0.0000 C   0  0
    6.3601   10.0516    0.0000 C   0  0
    7.0711   10.4621    0.0000 C   0  0
    7.7819   10.0516    0.0000 C   0  0  1  0  0  0
    7.7819    9.2308    0.0000 C   0  0  1  0  0  0
    9.2038    9.2308    0.0000 C   0  0
    9.2038   10.0516    0.0000 C   0  0
    8.4929   10.4621    0.0000 C   0  0  2  0  0  0
    7.7819   10.6878    0.0000 C   0  0
    7.7203    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4929   11.2829    0.0000 C   0  0  1  0  0  0
    9.2038   11.6934    0.0000 C   0  0
    7.7000   11.4954    0.0000 C   0  0
   10.0246   11.6934    0.0000 C   0  0
   10.8454   11.6934    0.0000 C   0  0
   11.6663   11.6934    0.0000 C   0  0
   12.3771   11.2829    0.0000 C   0  0
    7.8077    5.0150    0.0000 O   0  0
   13.0880   11.6934    0.0000 C   0  0
   13.0880   12.5141    0.0000 C   0  0
   13.7987   11.2829    0.0000 C   0  0
   13.7987   12.1037    0.0000 O   0  0
   11.6663   10.8725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
  1 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020393

> <Synonyms>
LMST03020393

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020393

> <Canonical_Smiles>
C[C@H](CC#CC1OC1C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28023

> <Molecular_Formula>
C29H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.30831

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0  1  0  0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0149    0.0000 O   0  0
   12.0857   10.8324    0.0000 O   0  0
    5.7316   10.4246    0.0000 C   0  0
    5.0256   10.8322    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  3  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020394

> <Synonyms>
LMST03020394

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020394

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C[C@]12C)C#C

> <MMDid>
28024

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7918   11.2400    0.0000 C   0  0
   12.7918   10.4249    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   13.4977   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020395

> <Synonyms>
LMST03020395

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020395

> <Canonical_Smiles>
C[C@H](\C=C\C=C\CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28025

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0964    5.4253    0.0000 C   0  0  1  0  0  0
    6.3598    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3598    6.7010    0.0000 C   0  0
    6.3598    7.5882    0.0000 C   0  0
    7.0706    7.9987    0.0000 C   0  0
    7.0706    8.8193    0.0000 C   0  0
    6.3598    9.2298    0.0000 C   0  0
    7.0964    6.2757    0.0000 C   0  0
    6.3598   10.0504    0.0000 C   0  0
    7.0706   10.4608    0.0000 C   0  0
    7.7812   10.0504    0.0000 C   0  0  1  0  0  0
    7.7812    9.2298    0.0000 C   0  0  1  0  0  0
    9.2028    9.2298    0.0000 C   0  0
    9.2028   10.0504    0.0000 C   0  0
    8.4921   10.4608    0.0000 C   0  0  2  0  0  0
    7.7812   10.6865    0.0000 C   0  0
    7.7197    6.6356    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4921   11.2814    0.0000 C   0  0  1  0  0  0
    7.8070    5.0149    0.0000 O   0  0
    9.2027   11.6917    0.0000 C   0  0
    7.7814   11.6917    0.0000 C   0  0
    9.9134   12.1021    0.0000 C   0  0
   10.6232   12.5123    0.0000 C   0  0
   11.3341   12.1024    0.0000 C   0  0
   12.0444   12.5131    0.0000 C   0  0
   11.3345   11.2818    0.0000 C   0  0
   12.0449   11.6925    0.0000 O   0  0
   12.7553   12.1031    0.0000 C   0  0
   12.0453   10.8719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 21 24  1  6
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020396

> <Synonyms>
LMST03020396

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020396

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28026

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.0964    5.4253    0.0000 C   0  0  1  0  0  0
    6.3598    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3598    6.7010    0.0000 C   0  0
    6.3598    7.5882    0.0000 C   0  0
    7.0706    7.9987    0.0000 C   0  0
    7.0706    8.8193    0.0000 C   0  0
    6.3598    9.2298    0.0000 C   0  0
    7.0964    6.2757    0.0000 C   0  0
    6.3598   10.0504    0.0000 C   0  0
    7.0706   10.4608    0.0000 C   0  0
    7.7812   10.0504    0.0000 C   0  0  1  0  0  0
    7.7812    9.2298    0.0000 C   0  0  1  0  0  0
    9.2028    9.2298    0.0000 C   0  0
    9.2028   10.0504    0.0000 C   0  0
    8.4921   10.4608    0.0000 C   0  0  2  0  0  0
    7.7812   10.6865    0.0000 C   0  0
    7.7197    6.6356    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4921   11.2814    0.0000 C   0  0  2  0  0  0
    7.8070    5.0149    0.0000 O   0  0
    9.2027   11.6917    0.0000 C   0  0
    7.7814   11.6917    0.0000 C   0  0
    9.9134   12.1021    0.0000 C   0  0
   10.6232   12.5123    0.0000 C   0  0
   11.3341   12.1024    0.0000 C   0  0
   12.0444   12.5131    0.0000 C   0  0
   11.3345   11.2818    0.0000 C   0  0
   12.0449   11.6925    0.0000 O   0  0
   12.7553   12.1031    0.0000 C   0  0
   12.0453   10.8719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 21 24  1  1
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020397

> <Synonyms>
LMST03020397

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020397

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28027

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4613    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4613    0.0000 C   0  0  2  0  0  0
    7.7815   10.6870    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  1  0  0  0
    9.2032   11.6924    0.0000 C   0  0  1  0  0  0
    7.6997   11.4945    0.0000 C   0  0
   10.0239   11.6924    0.0000 C   0  0
   10.8446   11.6924    0.0000 C   0  0
   11.6654   11.6924    0.0000 C   0  0
   11.6654   10.8717    0.0000 C   0  0
   12.3761   12.1028    0.0000 C   0  0
   12.3761   11.2821    0.0000 O   0  0
    7.8073    5.0149    0.0000 O   0  0
   13.0869   11.6925    0.0000 C   0  0
   12.3761   10.4614    0.0000 C   0  0
    9.2032   12.5132    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 28 31  1  0
 27 32  1  0
 22 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020398

> <Synonyms>
LMST03020398

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020398

> <Canonical_Smiles>
CCC(O)(CC)C#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28028

> <Molecular_Formula>
C29H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.32396

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4613    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4613    0.0000 C   0  0  2  0  0  0
    7.7815   10.6870    0.0000 C   0  0
    7.7199    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  2  0  0  0
    9.2032   11.6924    0.0000 C   0  0  2  0  0  0
    7.6997   11.4945    0.0000 C   0  0
   10.0239   11.6924    0.0000 C   0  0
   10.8446   11.6924    0.0000 C   0  0
   11.6654   11.6924    0.0000 C   0  0
   11.6654   10.8717    0.0000 C   0  0
   12.3761   12.1028    0.0000 C   0  0
   12.3761   11.2821    0.0000 O   0  0
    7.8073    5.0149    0.0000 O   0  0
   13.0869   11.6925    0.0000 C   0  0
   12.3761   10.4614    0.0000 C   0  0
    9.2032   12.5132    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 28 31  1  0
 27 32  1  0
 22 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020399

> <Synonyms>
LMST03020399

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020399

> <Canonical_Smiles>
CCC(O)(CC)C#C[C@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28029

> <Molecular_Formula>
C29H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.32396

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4614    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4614    0.0000 C   0  0  2  0  0  0
    7.7815   10.6871    0.0000 C   0  0
    7.7200    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  2  0  0  0
    9.2032   11.6925    0.0000 C   0  0  1  0  0  0
    7.6997   11.4946    0.0000 C   0  0
   10.0239   11.6925    0.0000 C   0  0
   10.8447   11.6925    0.0000 C   0  0
   11.6654   11.6925    0.0000 C   0  0
   12.3761   11.2821    0.0000 C   0  0
    7.8073    5.0149    0.0000 O   0  0
    9.2032   12.5132    0.0000 O   0  0
   13.0869   11.6925    0.0000 C   0  0
   13.7976   11.2821    0.0000 C   0  0
   13.0869   12.5131    0.0000 C   0  0
   13.7976   12.1028    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
  1 28  1  1
 22 29  1  6
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020400

> <Synonyms>
LMST03020400

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020400

> <Canonical_Smiles>
C[C@@H]([C@H](O)C#CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28030

> <Molecular_Formula>
C29H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.32396

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0966    5.4253    0.0000 C   0  0  1  0  0  0
    6.3599    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2759    0.0000 C   0  0
    6.3599    6.7011    0.0000 C   0  0
    6.3599    7.5885    0.0000 C   0  0
    7.0708    7.9990    0.0000 C   0  0
    7.0708    8.8197    0.0000 C   0  0
    6.3599    9.2302    0.0000 C   0  0
    7.0966    6.2759    0.0000 C   0  0
    6.3599   10.0509    0.0000 C   0  0
    7.0708   10.4614    0.0000 C   0  0
    7.7815   10.0509    0.0000 C   0  0  1  0  0  0
    7.7815    9.2302    0.0000 C   0  0  1  0  0  0
    9.2032    9.2302    0.0000 C   0  0
    9.2032   10.0509    0.0000 C   0  0
    8.4924   10.4614    0.0000 C   0  0  2  0  0  0
    7.7815   10.6871    0.0000 C   0  0
    7.7200    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4924   11.2821    0.0000 C   0  0  2  0  0  0
    9.2032   11.6925    0.0000 C   0  0  2  0  0  0
    7.6997   11.4946    0.0000 C   0  0
   10.0239   11.6925    0.0000 C   0  0
   10.8447   11.6925    0.0000 C   0  0
   11.6654   11.6925    0.0000 C   0  0
   12.3761   11.2821    0.0000 C   0  0
    7.8073    5.0149    0.0000 O   0  0
    9.2032   12.5132    0.0000 O   0  0
   13.0869   11.6925    0.0000 C   0  0
   13.7976   11.2821    0.0000 C   0  0
   13.0869   12.5131    0.0000 C   0  0
   13.7976   12.1028    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
  1 28  1  1
 22 29  1  1
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020401

> <Synonyms>
LMST03020401

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020401

> <Canonical_Smiles>
C[C@@H]([C@@H](O)C#CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28031

> <Molecular_Formula>
C29H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.32396

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5579   11.2437    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.0901   10.8359    0.0000 O   0  0
   10.2694   12.3581    0.0000 F   0  0
   11.0851   12.3581    0.0000 F   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.0901   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 22 31  1  0
 22 32  1  0
 24 33  1  0
 25 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020403

> <Synonyms>
LMST03020403

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020403

> <Canonical_Smiles>
CCC(O)(CC)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28032

> <Molecular_Formula>
C29H46F2O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.3415014

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.1436   11.0565    0.0000 O   0  0
    6.7360   11.7625    0.0000 C   0  0
    5.9209   11.7625    0.0000 C   0  0
    7.1436   12.4685    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020404

> <Synonyms>
LMST03020404

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020404

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12COC(=O)C

> <MMDid>
28033

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0  1  0  0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
    5.7316   10.4246    0.0000 C   0  0
    5.0257   10.0170    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020405

> <Synonyms>
LMST03020405

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020405

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C[C@]12C)C=C

> <MMDid>
28034

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8324    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.0858   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020406

> <Synonyms>
LMST03020406

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020406

> <Canonical_Smiles>
CCC(O)(CC)C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28035

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6490    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   12.7917   10.4249    0.0000 C   0  0
   13.4977   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020407

> <Synonyms>
LMST03020407

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020407

> <Canonical_Smiles>
C[C@H](\C=C\CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28036

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1443    7.9798    0.0000 C   0  0
    7.1443    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1443   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   11.5928   12.0296    0.0000 O   0  0
   11.3817   10.4264    0.0000 C   0  0
   12.1573   10.1744    0.0000 C   0  0
   12.6366   10.8341    0.0000 C   0  0
   12.1573   11.4939    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 19 24  1  6
  3 25  1  6
 10 26  2  0
  1 27  1  1
 23 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020408

> <Synonyms>
LMST03020408

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020408

> <Canonical_Smiles>
C[C@H](CCCC1(O)CCCC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28037

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
   11.3817   10.4264    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
    7.1443   11.0584    0.0000 O   0  0
    6.7366   11.7647    0.0000 C   0  0
    5.9211   11.7647    0.0000 C   0  0
    7.1443   12.4708    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 18 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020409

> <Synonyms>
LMST03020409

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020409

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COC(=O)C

> <MMDid>
28038

> <Molecular_Formula>
C29H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.33961

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
   11.3817   10.4264    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.1443   11.0584    0.0000 O   0  0
    6.7366   11.7647    0.0000 C   0  0
    5.9211   11.7647    0.0000 C   0  0
    7.1443   12.4708    0.0000 O   0  0
   12.0879   10.8342    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020410

> <Synonyms>
LMST03020410

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020410

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12COC(=O)C

> <MMDid>
28039

> <Molecular_Formula>
C29H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.33961

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.2428    5.4206    0.0000 C   0  0  1  0  0  0
    6.5144    5.0000    0.0000 C   0  0
    5.7860    5.4206    0.0000 C   0  0  1  0  0  0
    5.7860    6.2617    0.0000 C   0  0
    6.5144    6.6822    0.0000 C   0  0
    6.5144    7.5597    0.0000 C   0  0
    7.2174    7.9656    0.0000 C   0  0
    7.2174    8.7772    0.0000 C   0  0
    6.5144    9.1831    0.0000 C   0  0
    7.2428    6.2617    0.0000 C   0  0
    6.5144    9.9947    0.0000 C   0  0  1  0  0  0
    7.2174   10.4005    0.0000 C   0  0
    7.9202    9.9947    0.0000 C   0  0  1  0  0  0
    7.9202    9.1831    0.0000 C   0  0  1  0  0  0
    9.3260    9.1831    0.0000 C   0  0
    9.3260    9.9947    0.0000 C   0  0
    8.6232   10.4005    0.0000 C   0  0  2  0  0  0
    7.9202   10.6237    0.0000 C   0  0
    8.6232   11.2121    0.0000 C   0  0  1  0  0  0
    9.3260   11.6179    0.0000 C   0  0
   10.0288   11.2121    0.0000 C   0  0
   10.7317   11.6179    0.0000 C   0  0
   11.4346   11.2121    0.0000 C   0  0
   12.1374   11.6179    0.0000 C   0  0
   11.4346   10.4005    0.0000 C   0  0
    7.8392   11.4222    0.0000 C   0  0
    5.0832    5.0148    0.0000 O   0  0
    7.9457    6.6674    0.0000 C   0  0
   12.1373   10.8064    0.0000 O   0  0
    5.8116   10.4004    0.0000 C   0  0  1  0  0  0
    5.6016   11.1844    0.0000 O   0  0
    5.0000   10.4004    0.0000 C   0  0
    7.9457    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 11 30  1  6
 30 31  1  6
 30 32  1  0
 31 32  1  0
  1 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020411

> <Synonyms>
LMST03020411

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020411

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C[C@]12C)[C@@H]4CO4

> <MMDid>
28040

> <Molecular_Formula>
C29H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.33961

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.2428    5.4206    0.0000 C   0  0  1  0  0  0
    6.5144    5.0000    0.0000 C   0  0
    5.7860    5.4206    0.0000 C   0  0  1  0  0  0
    5.7860    6.2617    0.0000 C   0  0
    6.5144    6.6822    0.0000 C   0  0
    6.5144    7.5597    0.0000 C   0  0
    7.2174    7.9656    0.0000 C   0  0
    7.2174    8.7772    0.0000 C   0  0
    6.5144    9.1831    0.0000 C   0  0
    7.2428    6.2617    0.0000 C   0  0
    6.5144    9.9947    0.0000 C   0  0  1  0  0  0
    7.2174   10.4005    0.0000 C   0  0
    7.9202    9.9947    0.0000 C   0  0  1  0  0  0
    7.9202    9.1831    0.0000 C   0  0  1  0  0  0
    9.3260    9.1831    0.0000 C   0  0
    9.3260    9.9947    0.0000 C   0  0
    8.6232   10.4005    0.0000 C   0  0  2  0  0  0
    7.9202   10.6237    0.0000 C   0  0
    8.6232   11.2121    0.0000 C   0  0  1  0  0  0
    9.3260   11.6179    0.0000 C   0  0
   10.0288   11.2121    0.0000 C   0  0
   10.7317   11.6179    0.0000 C   0  0
   11.4346   11.2121    0.0000 C   0  0
   12.1374   11.6179    0.0000 C   0  0
   11.4346   10.4005    0.0000 C   0  0
    7.8392   11.4222    0.0000 C   0  0
    5.0832    5.0148    0.0000 O   0  0
    7.9457    6.6674    0.0000 C   0  0
   12.1373   10.8064    0.0000 O   0  0
    5.8116   10.4004    0.0000 C   0  0  1  0  0  0
    5.6016   11.1844    0.0000 C   0  0
    5.0000   10.4004    0.0000 O   0  0
    7.9457    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 23 29  1  0
 11 30  1  6
 30 31  1  6
 30 32  1  0
 31 32  1  0
  1 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020412

> <Synonyms>
LMST03020412

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020412

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C[C@]12C)[C@H]4CO4

> <MMDid>
28041

> <Molecular_Formula>
C29H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.33961

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.1578    5.4202    0.0000 C   0  0  1  0  0  0
    6.4299    5.0000    0.0000 C   0  0
    5.7022    5.4202    0.0000 C   0  0  1  0  0  0
    5.7022    6.2606    0.0000 C   0  0
    6.4299    6.6807    0.0000 C   0  0
    6.4299    7.5575    0.0000 C   0  0
    7.1323    7.9630    0.0000 C   0  0
    7.1323    8.7739    0.0000 C   0  0
    6.4299    9.1795    0.0000 C   0  0
    7.1578    6.2606    0.0000 C   0  0
    6.4299    9.9904    0.0000 C   0  0
    7.1323   10.3959    0.0000 C   0  0
    7.8345    9.9904    0.0000 C   0  0  1  0  0  0
    7.8345    9.1795    0.0000 C   0  0  1  0  0  0
    9.2392    9.1795    0.0000 C   0  0
    9.2392    9.9904    0.0000 C   0  0
    8.5369   10.3959    0.0000 C   0  0  2  0  0  0
    7.8345   10.6189    0.0000 C   0  0
    8.5369   11.2068    0.0000 C   0  0
    9.2391   11.6122    0.0000 C   0  0
    9.9414   11.2068    0.0000 O   0  0
   10.6436   11.6122    0.0000 C   0  0
   11.3458   11.2068    0.0000 C   0  0
   12.0481   11.6122    0.0000 C   0  0
   11.3458   10.3959    0.0000 C   0  0
    8.5369   12.0177    0.0000 C   0  0
    7.7536   11.4167    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8599    6.6660    0.0000 C   0  0
    7.8600    5.0148    0.0000 O   0  0
   12.0481   10.8013    0.0000 O   0  0
   12.7503   11.2068    0.0000 C   0  0
   12.0481    9.9905    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  1
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  0
 19 27  1  0
  3 28  1  6
 10 29  2  0
  1 30  1  1
 27 26  1  0
 23 31  1  0
 24 32  1  0
 25 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020413

> <Synonyms>
LMST03020413

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020413

> <Canonical_Smiles>
CCC(O)(CC)COCC1(CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28042

> <Molecular_Formula>
C29H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.33961

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6524    0.0000 C   0  0
    8.5579   11.2438    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0
    9.9708   11.2438    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2438    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.1449   11.0602    0.0000 O   0  0
    6.7371   11.7667    0.0000 C   0  0
    5.9214   11.7667    0.0000 C   0  0
    7.1449   12.4730    0.0000 O   0  0
   12.0901   10.8360    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
  1 34  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020414

> <Synonyms>
LMST03020414

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020414

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COC(=O)C

> <MMDid>
28043

> <Molecular_Formula>
C29H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.334525

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0  1  0  0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3777   10.4229    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
    7.8743    5.0148    0.0000 O   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0834   10.0155    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020415

> <Synonyms>
LMST03020415

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020415

> <Canonical_Smiles>
CCC(CC)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28044

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7929    0.0000 C   0  0
    6.4371    9.2005    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4230    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2005    0.0000 C   0  0  1  0  0  0
    9.2604    9.2005    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4230    0.0000 C   0  0  2  0  0  0
    7.8487   10.6471    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2604   11.6454    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0
   10.6719   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   11.3777   10.4230    0.0000 C   0  0
    7.7674   11.4489    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8743    6.6743    0.0000 C   0  0
   12.7892   11.2380    0.0000 C   0  0
   12.0834   10.0155    0.0000 C   0  0
   12.0834   10.8305    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
 24 29  1  0
 25 30  1  0
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020416

> <Synonyms>
LMST03020416

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020416

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28045

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1855    5.4256    0.0000 C   0  0
    6.4483    5.0000    0.0000 C   0  0
    5.7112    5.4256    0.0000 C   0  0  1  0  0  0
    5.7112    6.2768    0.0000 C   0  0
    6.4483    6.7023    0.0000 C   0  0
    7.1391    7.9395    0.0000 C   0  0
    7.1391    8.7608    0.0000 C   0  0
    6.4278    9.1715    0.0000 C   0  0
    7.1855    6.2768    0.0000 C   0  0
    6.4278    9.9928    0.0000 C   0  0
    7.1391   10.4035    0.0000 C   0  0
    7.8504    9.9928    0.0000 C   0  0  1  0  0  0
    7.8504    9.1715    0.0000 C   0  0  1  0  0  0
    9.2730    9.1715    0.0000 C   0  0
    9.2730    9.9928    0.0000 C   0  0
    8.5617   10.4035    0.0000 C   0  0  2  0  0  0
    7.8504   10.6294    0.0000 C   0  0
    8.5617   11.2248    0.0000 C   0  0  1  0  0  0
    9.2729   11.6355    0.0000 C   0  0
    7.7684   11.4374    0.0000 C   0  0
    9.9842   11.2248    0.0000 C   0  0
   10.6955   11.6355    0.0000 C   0  0
   11.4068   11.2248    0.0000 C   0  0
   12.1180   11.6355    0.0000 C   0  0
   11.4068   10.4036    0.0000 C   0  0
    5.0000    5.0150    0.0000 O   0  0
    6.4483    7.5236    0.0000 C   0  0  2  0  0  0
    5.7371    7.9342    0.0000 C   0  0
    5.0258    7.5236    0.0000 C   0  0
    5.0258    6.7023    0.0000 C   0  0
   12.1180   10.8142    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  3 26  1  6
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  1
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020417

> <Synonyms>
LMST03020417

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020417

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@@H]3CCCC4=C3CCC[C@@H]4O)\CCC[C@]12C

> <MMDid>
28046

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1855    5.4256    0.0000 C   0  0
    6.4483    5.0000    0.0000 C   0  0
    5.7112    5.4256    0.0000 C   0  0  1  0  0  0
    5.7112    6.2768    0.0000 C   0  0
    6.4483    6.7023    0.0000 C   0  0
    7.1391    7.9395    0.0000 C   0  0
    7.1391    8.7608    0.0000 C   0  0
    6.4278    9.1715    0.0000 C   0  0
    7.1855    6.2768    0.0000 C   0  0
    6.4278    9.9928    0.0000 C   0  0
    7.1391   10.4035    0.0000 C   0  0
    7.8504    9.9928    0.0000 C   0  0  1  0  0  0
    7.8504    9.1715    0.0000 C   0  0  1  0  0  0
    9.2730    9.1715    0.0000 C   0  0
    9.2730    9.9928    0.0000 C   0  0
    8.5617   10.4035    0.0000 C   0  0  2  0  0  0
    7.8504   10.6294    0.0000 C   0  0
    8.5617   11.2248    0.0000 C   0  0  1  0  0  0
    9.2729   11.6355    0.0000 C   0  0
    7.7684   11.4374    0.0000 C   0  0
    9.9842   11.2248    0.0000 C   0  0
   10.6955   11.6355    0.0000 C   0  0
   11.4068   11.2248    0.0000 C   0  0
   12.1180   11.6355    0.0000 C   0  0
   11.4068   10.4036    0.0000 C   0  0
    5.0000    5.0150    0.0000 O   0  0
    6.4483    7.5236    0.0000 C   0  0  1  0  0  0
    5.7371    7.9342    0.0000 C   0  0
    5.0258    7.5236    0.0000 C   0  0
    5.0258    6.7023    0.0000 C   0  0
   12.1180   10.8142    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  3 26  1  6
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  6
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020418

> <Synonyms>
LMST03020418

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020418

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\[C@H]3CCCC4=C3CCC[C@@H]4O)\CCC[C@]12C

> <MMDid>
28047

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0  1  0  0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
    5.7316   10.4246    0.0000 C   0  0
    5.5206   11.2120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020419

> <Synonyms>
LMST03020419

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020419

> <Canonical_Smiles>
CC[C@H]1C\C(=C/C=C\2/C[C@@H](O)C[C@H](O)C2=C)\[C@@H]3CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]3(C)C1

> <MMDid>
28048

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8324    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.0858   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020420

> <Synonyms>
LMST03020420

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020420

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28049

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.7917   10.4249    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020421

> <Synonyms>
LMST03020421

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020421

> <Canonical_Smiles>
C[C@H](CCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28050

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  2  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.7917   10.4249    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020422

> <Synonyms>
LMST03020422

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020422

> <Canonical_Smiles>
C[C@@H](CCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28051

> <Molecular_Formula>
C29H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.360345

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 S   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7943   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020423

> <Synonyms>
LMST03020423

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020423

> <Canonical_Smiles>
CCC(O)(CC)CCCS[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28052

> <Molecular_Formula>
C29H48O3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.332416

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6497    0.0000 S   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7943   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020424

> <Synonyms>
LMST03020424

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020424

> <Canonical_Smiles>
CCC(O)(CC)CCCS[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28053

> <Molecular_Formula>
C29H48O3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.332416

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0187    0.0000 C   0  0
    7.1444   10.4265    0.0000 C   0  0
    7.8506   10.0187    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0187    0.0000 C   0  0
    8.5569   10.4265    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 S   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0881   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   14.2066   11.2420    0.0000 C   0  0
   13.5004   12.4651    0.0000 C   0  0
   14.2066   12.0574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020425

> <Synonyms>
LMST03020425

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020425

> <Canonical_Smiles>
C[C@H](SCCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28054

> <Molecular_Formula>
C29H48O3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.332416

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0187    0.0000 C   0  0
    7.1444   10.4265    0.0000 C   0  0
    7.8506   10.0187    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0187    0.0000 C   0  0
    8.5569   10.4265    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6497    0.0000 S   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0881   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   14.2066   11.2420    0.0000 C   0  0
   13.5004   12.4651    0.0000 C   0  0
   14.2066   12.0574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020426

> <Synonyms>
LMST03020426

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020426

> <Canonical_Smiles>
C[C@@H](SCCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28055

> <Molecular_Formula>
C29H48O3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.332416

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    6.6457    0.0000 C   0  0  1  0  0  0
    6.4380    6.2232    0.0000 C   0  0  1  0  0  0
    5.7061    6.6457    0.0000 C   0  0  1  0  0  0
    5.7061    7.4909    0.0000 C   0  0
    6.4380    7.9134    0.0000 C   0  0
    6.4380    8.7951    0.0000 C   0  0
    7.1443    9.2030    0.0000 C   0  0
    7.1443   10.0184    0.0000 C   0  0
    6.4380   10.4262    0.0000 C   0  0
    7.1700    7.4909    0.0000 C   0  0
    6.4380   11.2417    0.0000 C   0  0
    7.1443   11.6495    0.0000 C   0  0
    7.8505   11.2417    0.0000 C   0  0  1  0  0  0
    7.8505   10.4262    0.0000 C   0  0  1  0  0  0
    9.2631   10.4262    0.0000 C   0  0
    9.2631   11.2417    0.0000 C   0  0
    8.5569   11.6495    0.0000 C   0  0  2  0  0  0
    7.8505   11.8738    0.0000 C   0  0
    8.5569   12.4650    0.0000 C   0  0  1  0  0  0
    9.2631   12.8728    0.0000 C   0  0
    9.9693   12.4650    0.0000 C   0  0
   10.6755   12.8728    0.0000 C   0  0
   11.3817   12.4650    0.0000 C   0  0
   12.0880   12.8728    0.0000 C   0  0
   11.3817   11.6495    0.0000 C   0  0
    7.7692   12.6761    0.0000 C   0  0
    5.0000    6.2380    0.0000 O   0  0
    7.8761    7.8985    0.0000 C   0  0
    7.8762    6.2379    0.0000 O   0  0
    6.4380    5.4077    0.0000 O   0  0
    7.1442    5.0000    0.0000 C   0  0
    7.8504    5.4077    0.0000 C   0  0
    8.5567    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020427

> <Synonyms>
LMST03020427

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020427

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28056

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    8.5558   12.0552    0.0000 C   0  0
    7.7683   11.4510    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.0858   12.4628    0.0000 C   0  0
   12.7918   12.0552    0.0000 O   0  0
    7.3607   12.1570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
 19 26  1  1
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 24 31  1  0
 24 32  1  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020428

> <Synonyms>
LMST03020428

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020428

> <Canonical_Smiles>
CO[C@@](C)(CCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28057

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0187    0.0000 C   0  0
    7.1444   10.4265    0.0000 C   0  0
    7.8506   10.0187    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0187    0.0000 C   0  0
    8.5569   10.4265    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6497    0.0000 O   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0881   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   14.2066   11.2420    0.0000 C   0  0
   13.5004   12.4651    0.0000 C   0  0
   14.2066   12.0574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020429

> <Synonyms>
LMST03020429

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020429

> <Canonical_Smiles>
C[C@@H](OCCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28058

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 O   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   13.5004   11.6497    0.0000 C   0  0
   12.7942   12.8729    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 29 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020430

> <Synonyms>
LMST03020430

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020430

> <Canonical_Smiles>
CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28059

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 O   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
   11.3798   10.4247    0.0000 C   0  0
    8.5558   12.0552    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8324    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.0858   10.0172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  1
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  0
 19 27  1  0
  3 28  1  6
 10 29  2  0
  1 30  1  1
 23 31  1  0
 24 32  1  0
 25 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020431

> <Synonyms>
LMST03020431

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020431

> <Canonical_Smiles>
CCC(O)(CC)COCC(C)(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28060

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6496    0.0000 O   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020432

> <Synonyms>
LMST03020432

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020432

> <Canonical_Smiles>
CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28061

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.8504    5.4226    0.0000 C   0  0  1  0  0  0
    7.1185    5.0000    0.0000 C   0  0
    6.3867    5.4226    0.0000 C   0  0  1  0  0  0
    6.3867    6.2677    0.0000 C   0  0
    7.1185    6.6903    0.0000 C   0  0
    7.1185    7.5720    0.0000 C   0  0
    7.8249    7.9798    0.0000 C   0  0
    7.8249    8.7953    0.0000 C   0  0
    7.1185    9.2032    0.0000 C   0  0
    7.8504    6.2677    0.0000 C   0  0
    7.1185   10.0186    0.0000 C   0  0  1  0  0  0
    7.8249   10.4264    0.0000 C   0  0
    8.5310   10.0186    0.0000 C   0  0  1  0  0  0
    8.5310    9.2032    0.0000 C   0  0  1  0  0  0
    9.9436    9.2032    0.0000 C   0  0
    9.9436   10.0186    0.0000 C   0  0
    9.2373   10.4264    0.0000 C   0  0  2  0  0  0
    8.5310   10.6507    0.0000 C   0  0
    9.2373   11.2419    0.0000 C   0  0  1  0  0  0
    9.9436   11.6496    0.0000 C   0  0
   10.6498   11.2419    0.0000 C   0  0
   11.3560   11.6496    0.0000 C   0  0
   12.0623   11.2419    0.0000 C   0  0
   12.7685   11.6496    0.0000 C   0  0
   12.0623   10.4264    0.0000 C   0  0
    8.4497   11.4530    0.0000 C   0  0
    5.6805    5.0149    0.0000 O   0  0
    8.5566    6.6754    0.0000 C   0  0
    8.5567    5.0149    0.0000 O   0  0
   12.7685   10.8342    0.0000 O   0  0
    6.4124   10.4263    0.0000 C   0  0
    5.7061   10.0186    0.0000 C   0  0
    5.0000   10.4263    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020433

> <Synonyms>
LMST03020433

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020433

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](CCO)C[C@]12C

> <MMDid>
28062

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.8504    5.4226    0.0000 C   0  0  1  0  0  0
    7.1185    5.0000    0.0000 C   0  0
    6.3867    5.4226    0.0000 C   0  0  1  0  0  0
    6.3867    6.2677    0.0000 C   0  0
    7.1185    6.6903    0.0000 C   0  0
    7.1185    7.5720    0.0000 C   0  0
    7.8249    7.9798    0.0000 C   0  0
    7.8249    8.7953    0.0000 C   0  0
    7.1185    9.2032    0.0000 C   0  0
    7.8504    6.2677    0.0000 C   0  0
    7.1185   10.0186    0.0000 C   0  0  2  0  0  0
    7.8249   10.4264    0.0000 C   0  0
    8.5310   10.0186    0.0000 C   0  0  1  0  0  0
    8.5310    9.2032    0.0000 C   0  0  1  0  0  0
    9.9436    9.2032    0.0000 C   0  0
    9.9436   10.0186    0.0000 C   0  0
    9.2373   10.4264    0.0000 C   0  0  2  0  0  0
    8.5310   10.6507    0.0000 C   0  0
    9.2373   11.2419    0.0000 C   0  0  1  0  0  0
    9.9436   11.6496    0.0000 C   0  0
   10.6498   11.2419    0.0000 C   0  0
   11.3560   11.6496    0.0000 C   0  0
   12.0623   11.2419    0.0000 C   0  0
   12.7685   11.6496    0.0000 C   0  0
   12.0623   10.4264    0.0000 C   0  0
    8.4497   11.4530    0.0000 C   0  0
    5.6805    5.0149    0.0000 O   0  0
    8.5566    6.6754    0.0000 C   0  0
    8.5567    5.0149    0.0000 O   0  0
   12.7685   10.8342    0.0000 O   0  0
    6.4124   10.4263    0.0000 C   0  0
    5.7061   10.0186    0.0000 C   0  0
    5.0000   10.4263    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 11 31  1  1
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020434

> <Synonyms>
LMST03020434

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020434

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](CCO)C[C@]12C

> <MMDid>
28063

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6497    0.0000 C   0  0  1  0  0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   12.7942   10.4266    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   13.5004   10.8342    0.0000 O   0  0
    9.2631   12.4651    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020435

> <Synonyms>
LMST03020435

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020435

> <Canonical_Smiles>
C[C@@H]([C@H](O)CCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28064

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5558   11.2400    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2400    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2400    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    8.5558   12.0552    0.0000 C   0  0
    7.7683   11.4510    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.7917   10.4249    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
 19 26  1  1
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020436

> <Synonyms>
LMST03020436

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020436

> <Canonical_Smiles>
CC(C)(O)CCCCC[C@](C)(O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28065

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5711    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0170    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0170    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0170    0.0000 C   0  0
    8.5557   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6489    0.0000 C   0  0
    8.5557   11.2399    0.0000 C   0  0  1  0  0  0
    9.2617   11.6475    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6737   11.6475    0.0000 C   0  0
   11.3797   11.2399    0.0000 C   0  0
   12.0858   11.6475    0.0000 C   0  0
   11.3797   10.4247    0.0000 C   0  0
    8.5557   12.0551    0.0000 C   0  0
    7.7683   11.4509    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0148    0.0000 O   0  0
   12.0858   10.8323    0.0000 O   0  0
   12.7917   11.2399    0.0000 C   0  0
   12.0858   10.0171    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 19 27  1  1
  3 28  1  6
 10 29  2  0
  1 30  1  1
 23 31  1  0
 24 32  1  0
 25 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020437

> <Synonyms>
LMST03020437

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020437

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@](C)(O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28066

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6497    0.0000 C   0  0  1  0  0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6497    0.0000 C   0  0
   11.3818   10.4264    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.0880   10.8342    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   12.0880   10.0188    0.0000 C   0  0
    9.2631   12.4651    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  1
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
 20 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020438

> <Synonyms>
LMST03020438

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020438

> <Canonical_Smiles>
CCC(O)(CC)CC[C@@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28067

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 C   0  0  2  0  0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6497    0.0000 C   0  0
   11.3818   10.4264    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.0880   10.8342    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   12.0880   10.0188    0.0000 C   0  0
    9.2631   12.4651    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
 20 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020439

> <Synonyms>
LMST03020439

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020439

> <Canonical_Smiles>
CCC(O)(CC)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28068

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    6.6462    0.0000 C   0  0  1  0  0  0
    6.4385    6.2235    0.0000 C   0  0  1  0  0  0
    5.7064    6.6462    0.0000 C   0  0  1  0  0  0
    5.7064    7.4916    0.0000 C   0  0
    6.4385    7.9143    0.0000 C   0  0
    6.4385    8.7962    0.0000 C   0  0
    7.1450    9.2042    0.0000 C   0  0
    7.1450   10.0199    0.0000 C   0  0
    6.4385   10.4278    0.0000 C   0  0
    7.1706    7.4916    0.0000 C   0  0
    6.4385   11.2436    0.0000 C   0  0
    7.1450   11.6515    0.0000 C   0  0
    7.8514   11.2436    0.0000 C   0  0  1  0  0  0
    7.8514   10.4278    0.0000 C   0  0  1  0  0  0
    9.2644   10.4278    0.0000 C   0  0
    9.2644   11.2436    0.0000 C   0  0
    8.5579   11.6515    0.0000 C   0  0  2  0  0  0
    7.8514   11.8758    0.0000 C   0  0
    8.5579   12.4672    0.0000 C   0  0  1  0  0  0
    9.2643   12.8751    0.0000 C   0  0
    9.9708   12.4672    0.0000 C   0  0
   10.6772   12.8751    0.0000 C   0  0
   11.3836   12.4672    0.0000 C   0  0
   12.0901   12.8751    0.0000 C   0  0
   11.3836   11.6515    0.0000 C   0  0
    7.7700   12.6784    0.0000 C   0  0
    5.0000    6.2384    0.0000 O   0  0
    7.8770    7.8994    0.0000 C   0  0
    7.8770    6.2383    0.0000 O   0  0
   12.0900   12.0594    0.0000 O   0  0
    6.4385    5.4079    0.0000 O   0  0
    7.1449    5.0000    0.0000 C   0  0
    7.8513    5.4079    0.0000 C   0  0
    8.5577    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 23 30  1  0
  2 31  1  6
 32 31  1  0
 33 32  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020440

> <Synonyms>
LMST03020440

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020440

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28069

> <Molecular_Formula>
C29H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.350175

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    8.5801    5.4223    0.0000 C   0  0  1  0  0  0
    7.8487    5.0000    0.0000 C   0  0
    7.1173    5.4223    0.0000 C   0  0
    7.1173    6.2669    0.0000 C   0  0  2  0  0  0
    7.8487    6.6892    0.0000 C   0  0
    7.8487    7.5703    0.0000 C   0  0
    8.5546    7.9779    0.0000 C   0  0
    8.5546    8.7928    0.0000 C   0  0
    7.8487    9.2004    0.0000 C   0  0
    8.5801    6.2669    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0
    9.2603   10.0154    0.0000 C   0  0  1  0  0  0
    9.2603    9.2004    0.0000 C   0  0  1  0  0  0
   10.6720    9.2004    0.0000 C   0  0
   10.6720   10.0154    0.0000 C   0  0
    9.9662   10.4229    0.0000 C   0  0  2  0  0  0
    9.2603   10.6470    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0  1  0  0  0
   10.6720   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   12.7893   11.2379    0.0000 C   0  0
   13.4950   11.6454    0.0000 C   0  0
   12.7893   10.4229    0.0000 C   0  0
    9.1790   11.4488    0.0000 C   0  0
    9.2860    5.0148    0.0000 O   0  0
    6.4116    5.8594    0.0000 O   0  0
    6.4116    6.6744    0.0000 C   0  0
    5.7057    5.4519    0.0000 C   0  0
    5.0000    5.8594    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  1
  4 28  1  1
  4 29  1  6
 30 28  1  0
 31 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020441

> <Synonyms>
LMST03020441

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020441

> <Canonical_Smiles>
CCO[C@]1(C)CC[C@H](O)C/C/1=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C

> <MMDid>
28070

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    8.5801    5.4223    0.0000 C   0  0  1  0  0  0
    7.8487    5.0000    0.0000 C   0  0
    7.1173    5.4223    0.0000 C   0  0
    7.1173    6.2669    0.0000 C   0  0  1  0  0  0
    7.8487    6.6892    0.0000 C   0  0
    7.8487    7.5703    0.0000 C   0  0
    8.5546    7.9779    0.0000 C   0  0
    8.5546    8.7928    0.0000 C   0  0
    7.8487    9.2004    0.0000 C   0  0
    8.5801    6.2669    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0
    9.2603   10.0154    0.0000 C   0  0  1  0  0  0
    9.2603    9.2004    0.0000 C   0  0  1  0  0  0
   10.6720    9.2004    0.0000 C   0  0
   10.6720   10.0154    0.0000 C   0  0
    9.9662   10.4229    0.0000 C   0  0  2  0  0  0
    9.2603   10.6470    0.0000 C   0  0
    9.9662   11.2379    0.0000 C   0  0  1  0  0  0
   10.6720   11.6454    0.0000 C   0  0
   11.3777   11.2379    0.0000 C   0  0
   12.0835   11.6454    0.0000 C   0  0
   12.7893   11.2379    0.0000 C   0  0
   13.4950   11.6454    0.0000 C   0  0
   12.7893   10.4229    0.0000 C   0  0
    9.1790   11.4488    0.0000 C   0  0
    9.2860    5.0148    0.0000 O   0  0
    6.4116    5.8594    0.0000 O   0  0
    6.4116    6.6744    0.0000 C   0  0
    5.7057    5.4519    0.0000 C   0  0
    5.0000    5.8594    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  1
  4 28  1  6
  4 29  1  1
 30 28  1  0
 31 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020442

> <Synonyms>
LMST03020442

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020442

> <Canonical_Smiles>
CCO[C@@]1(C)CC[C@H](O)C/C/1=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C

> <MMDid>
28071

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    5.4223    0.0000 C   0  0
    6.4371    5.0000    0.0000 C   0  0
    5.7057    5.4223    0.0000 C   0  0  1  0  0  0
    5.7057    6.2669    0.0000 C   0  0
    6.4371    6.6892    0.0000 C   0  0
    6.4371    7.5703    0.0000 C   0  0
    7.1430    7.9779    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    6.4371    9.2004    0.0000 C   0  0
    7.1686    6.2669    0.0000 C   0  0  1  0  0  0
    6.4371   10.0154    0.0000 C   0  0
    7.1430   10.4229    0.0000 C   0  0
    7.8487   10.0154    0.0000 C   0  0  1  0  0  0
    7.8487    9.2004    0.0000 C   0  0  1  0  0  0
    9.2604    9.2004    0.0000 C   0  0
    9.2604   10.0154    0.0000 C   0  0
    8.5546   10.4229    0.0000 C   0  0  2  0  0  0
    7.8487   10.6470    0.0000 C   0  0
    8.5546   11.2379    0.0000 C   0  0  1  0  0  0
    9.2603   11.6453    0.0000 C   0  0
    9.9661   11.2379    0.0000 C   0  0
   10.6719   11.6453    0.0000 C   0  0
   11.3776   11.2379    0.0000 C   0  0
   12.0834   11.6453    0.0000 C   0  0
   11.3776   10.4229    0.0000 C   0  0
    7.7674   11.4488    0.0000 C   0  0
    7.8743    6.6744    0.0000 C   0  0
    7.8743    5.8594    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
    8.5801    5.4519    0.0000 C   0  0
    9.2859    5.8594    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  1  1
 10 28  1  6
  3 29  1  6
 30 28  1  0
 31 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020443

> <Synonyms>
LMST03020443

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020443

> <Canonical_Smiles>
CCO[C@]1(C)CC[C@H](O)C/C/1=C/C=C/2\CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C

> <MMDid>
28072

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0890    5.4238    0.0000 C   0  0  1  0  0  0
    6.3550    5.0000    0.0000 C   0  0
    5.6211    5.4238    0.0000 C   0  0  1  0  0  0
    5.6211    6.2712    0.0000 C   0  0
    6.3550    6.6949    0.0000 C   0  0
    6.3550    7.5791    0.0000 C   0  0
    7.0633    7.9881    0.0000 C   0  0
    7.0633    8.8058    0.0000 C   0  0
    6.3550    9.2148    0.0000 C   0  0
    7.0890    6.2712    0.0000 C   0  0
    6.3550   10.0325    0.0000 C   0  0
    7.0633   10.4415    0.0000 C   0  0
    7.7714   10.0325    0.0000 C   0  0  1  0  0  0
    7.7714    9.2148    0.0000 C   0  0  1  0  0  0
    9.1879    9.2148    0.0000 C   0  0
    9.1879   10.0325    0.0000 C   0  0
    8.4797   10.4415    0.0000 C   0  0
    7.7714   10.6664    0.0000 C   0  0
    7.7100    6.6298    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4797   11.2592    0.0000 C   0  0
    7.7971    5.0149    0.0000 O   0  0
    9.1878   11.6681    0.0000 C   0  0
    7.7716   11.6681    0.0000 C   0  0
    9.8960   12.0769    0.0000 C   0  0
   10.6033   12.4858    0.0000 C   0  0
   11.3117   12.0773    0.0000 C   0  0
   12.0195   12.4865    0.0000 C   0  0
   12.7279   12.0780    0.0000 C   0  0
   13.4358   12.4872    0.0000 C   0  0
   12.0191   13.3041    0.0000 C   0  0
   12.7277   12.8954    0.0000 O   0  0
   12.7273   13.7130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  2  0
  1 22  1  1
 21 23  1  0
 21 24  1  0
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 28 32  1  0
 31 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020444

> <Synonyms>
LMST03020444

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020444

> <Canonical_Smiles>
CCC(O)(CC)CCC#C\C(=C\1/CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)\C

> <MMDid>
28073

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    8.5663    5.4237    0.0000 C   0  0  1  0  0  0
    7.8323    5.0000    0.0000 C   0  0
    7.0985    5.4237    0.0000 C   0  0  1  0  0  0
    7.0985    6.2712    0.0000 C   0  0
    7.8323    6.6949    0.0000 C   0  0
    7.8323    7.5790    0.0000 C   0  0
    8.5406    7.9880    0.0000 C   0  0
    8.5406    8.8057    0.0000 C   0  0
    7.8323    9.2147    0.0000 C   0  0
    8.5663    6.2712    0.0000 C   0  0
    7.8323   10.0324    0.0000 C   0  0
    8.5406   10.4413    0.0000 C   0  0
    9.2487   10.0324    0.0000 C   0  0  1  0  0  0
    9.2487    9.2147    0.0000 C   0  0  1  0  0  0
   10.6652    9.2147    0.0000 C   0  0
   10.6652   10.0324    0.0000 C   0  0
    9.9570   10.4413    0.0000 C   0  0
    9.2487   10.6661    0.0000 C   0  0
    9.1874    6.6298    0.0000 C   0  0
    6.4774    5.0651    0.0000 O   0  0
    9.9570   11.2590    0.0000 C   0  0
    9.2744    5.0149    0.0000 O   0  0
    9.2489   11.6678    0.0000 C   0  0
    8.5407   12.0767    0.0000 C   0  0
    7.8325   12.4855    0.0000 C   0  0
    7.1244   12.0767    0.0000 C   0  0
    6.4163   12.4855    0.0000 C   0  0
    5.7081   12.0767    0.0000 C   0  0
    6.4163   13.3032    0.0000 C   0  0
    5.7081   12.8944    0.0000 O   0  0
    5.7081   13.7121    0.0000 C   0  0
    5.0000   12.4855    0.0000 C   0  0
   10.6652   11.6678    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  2  0
  1 22  1  1
 21 23  1  0
 23 24  3  0
 24 25  1  0
 26 25  1  0
 27 26  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 28 32  1  0
 21 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020445

> <Synonyms>
LMST03020445

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020445

> <Canonical_Smiles>
CCC(O)(CC)CCC#C\C(=C/1\CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)\C

> <MMDid>
28074

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0964    5.4253    0.0000 C   0  0  1  0  0  0
    6.3598    5.0000    0.0000 C   0  0
    5.6233    5.4253    0.0000 C   0  0  1  0  0  0
    5.6233    6.2757    0.0000 C   0  0
    6.3598    6.7009    0.0000 C   0  0
    6.3598    7.5882    0.0000 C   0  0
    7.0706    7.9987    0.0000 C   0  0
    7.0706    8.8193    0.0000 C   0  0
    6.3598    9.2297    0.0000 C   0  0
    7.0964    6.2757    0.0000 C   0  0
    6.3598   10.0504    0.0000 C   0  0
    7.0706   10.4608    0.0000 C   0  0
    7.7812   10.0504    0.0000 C   0  0  1  0  0  0
    7.7812    9.2297    0.0000 C   0  0  1  0  0  0
    9.2028    9.2297    0.0000 C   0  0
    9.2028   10.0504    0.0000 C   0  0
    8.4921   10.4608    0.0000 C   0  0  2  0  0  0
    7.7812   10.6865    0.0000 C   0  0
    7.7197    6.6356    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4921   11.2814    0.0000 C   0  0
    7.8070    5.0149    0.0000 O   0  0
    9.2027   11.6917    0.0000 C   0  0
    7.7814   11.6917    0.0000 C   0  0
    9.9134   12.1020    0.0000 C   0  0
   10.6232   12.5123    0.0000 C   0  0
   11.3340   12.1024    0.0000 C   0  0
   12.0444   12.5131    0.0000 C   0  0
   12.7553   12.1031    0.0000 C   0  0
   12.0440   13.3336    0.0000 C   0  0
   12.7549   12.9237    0.0000 O   0  0
   12.7547   13.7439    0.0000 C   0  0
   13.4660   12.5134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  1
  1 22  1  1
 21 23  1  0
 21 24  2  0
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020446

> <Synonyms>
LMST03020446

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020446

> <Canonical_Smiles>
CCC(O)(CC)CCC#CC(=C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28075

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0187    0.0000 C   0  0
    7.1444   10.4265    0.0000 C   0  0
    7.8506   10.0187    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0187    0.0000 C   0  0
    8.5569   10.4265    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 C   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0881   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   14.2066   11.2420    0.0000 C   0  0
   13.5004   12.4651    0.0000 C   0  0
   14.2066   12.0574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020447

> <Synonyms>
LMST03020447

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020447

> <Canonical_Smiles>
C[C@H](\C=C\C=C\C=C\C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28076

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    8.0625    5.4227    0.0000 C   0  0  1  0  0  0
    7.3304    5.0000    0.0000 C   0  0
    6.5983    5.4227    0.0000 C   0  0  1  0  0  0
    6.5983    6.2681    0.0000 C   0  0
    7.3304    6.6907    0.0000 C   0  0
    7.3304    7.5727    0.0000 C   0  0
    8.0369    7.9807    0.0000 C   0  0
    8.0369    8.7964    0.0000 C   0  0
    7.3304    9.2044    0.0000 C   0  0
    8.0625    6.2681    0.0000 C   0  0
    7.3304   10.0201    0.0000 C   0  0
    8.0369   10.4280    0.0000 C   0  0
    8.7433   10.0201    0.0000 C   0  0  1  0  0  0
    8.7433    9.2044    0.0000 C   0  0  1  0  0  0
   10.1563    9.2044    0.0000 C   0  0
   10.1563   10.0201    0.0000 C   0  0
    9.4498   10.4280    0.0000 C   0  0  2  0  0  0
    8.7433   10.6523    0.0000 C   0  0
    9.4498   11.2437    0.0000 C   0  0  1  0  0  0
   10.1563   11.6516    0.0000 C   0  0
   10.8627   11.2437    0.0000 C   0  0
   11.5691   11.6516    0.0000 C   0  0
   12.2755   11.2437    0.0000 C   0  0
   12.9820   11.6516    0.0000 C   0  0
   12.2755   10.4280    0.0000 C   0  0
    8.6619   11.4549    0.0000 C   0  0
    5.8919    5.0149    0.0000 O   0  0
    8.7689    6.6759    0.0000 C   0  0
    8.7690    5.0149    0.0000 O   0  0
    6.6240   10.4279    0.0000 C   0  0
    5.9176   10.8357    0.0000 C   0  0
    5.2111   11.2436    0.0000 C   0  0
    5.0000   12.0315    0.0000 O   0  0
   12.9820   10.8359    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
 10 28  2  0
  1 29  1  1
 11 30  1  0
 30 31  3  0
 31 32  1  0
 32 33  1  0
 23 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020448

> <Synonyms>
LMST03020448

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020448

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C=C(C[C@]12C)C#CCO

> <MMDid>
28077

> <Molecular_Formula>
C30H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.32396

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020449

> <Synonyms>
LMST03020449

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020449

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28078

> <Molecular_Formula>
C30H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.344695

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0967    5.4253    0.0000 C   0  0  1  0  0  0
    6.3600    5.0000    0.0000 C   0  0
    5.6234    5.4253    0.0000 C   0  0  1  0  0  0
    5.6234    6.2759    0.0000 C   0  0
    6.3600    6.7012    0.0000 C   0  0
    6.3600    7.5886    0.0000 C   0  0
    7.0709    7.9991    0.0000 C   0  0
    7.0709    8.8198    0.0000 C   0  0
    6.3600    9.2303    0.0000 C   0  0
    7.0967    6.2759    0.0000 C   0  0
    6.3600   10.0511    0.0000 C   0  0
    7.0709   10.4615    0.0000 C   0  0
    7.7816   10.0511    0.0000 C   0  0  1  0  0  0
    7.7816    9.2303    0.0000 C   0  0  1  0  0  0
    9.2034    9.2303    0.0000 C   0  0
    9.2034   10.0511    0.0000 C   0  0
    8.4925   10.4615    0.0000 C   0  0  2  0  0  0
    7.7816   10.6873    0.0000 C   0  0
    7.7200    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4925   11.2823    0.0000 C   0  0  1  0  0  0
    7.8074    5.0149    0.0000 O   0  0
    9.2032   11.6926    0.0000 C   0  0
    9.9141   12.1030    0.0000 C   0  0
   10.6240   12.5133    0.0000 C   0  0
   11.3349   12.1034    0.0000 C   0  0
   12.0454   12.5141    0.0000 C   0  0
   12.7563   12.1041    0.0000 C   0  0
   12.0450   13.3347    0.0000 C   0  0
   12.7559   12.9248    0.0000 O   0  0
   12.7558   13.7451    0.0000 C   0  0
   13.4672   12.5145    0.0000 C   0  0
    7.6997   11.4947    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 28 32  1  0
 21 33  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020450

> <Synonyms>
LMST03020450

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020450

> <Canonical_Smiles>
CCC(O)(CC)CCC#C[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28079

> <Molecular_Formula>
C30H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.344695

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.0967    5.4253    0.0000 C   0  0  1  0  0  0
    6.3600    5.0000    0.0000 C   0  0
    5.6234    5.4253    0.0000 C   0  0  1  0  0  0
    5.6234    6.2759    0.0000 C   0  0
    6.3600    6.7012    0.0000 C   0  0
    6.3600    7.5886    0.0000 C   0  0
    7.0709    7.9991    0.0000 C   0  0
    7.0709    8.8198    0.0000 C   0  0
    6.3600    9.2303    0.0000 C   0  0
    7.0967    6.2759    0.0000 C   0  0
    6.3600   10.0511    0.0000 C   0  0
    7.0709   10.4615    0.0000 C   0  0
    7.7816   10.0511    0.0000 C   0  0  1  0  0  0
    7.7816    9.2303    0.0000 C   0  0  1  0  0  0
    9.2034    9.2303    0.0000 C   0  0
    9.2034   10.0511    0.0000 C   0  0
    8.4925   10.4615    0.0000 C   0  0  2  0  0  0
    7.7816   10.6873    0.0000 C   0  0
    7.7200    6.6358    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4925   11.2823    0.0000 C   0  0  2  0  0  0
    7.8074    5.0149    0.0000 O   0  0
    9.2032   11.6926    0.0000 C   0  0
    9.9141   12.1030    0.0000 C   0  0
   10.6240   12.5133    0.0000 C   0  0
   11.3349   12.1034    0.0000 C   0  0
   12.0454   12.5141    0.0000 C   0  0
   12.7563   12.1041    0.0000 C   0  0
   12.0450   13.3347    0.0000 C   0  0
   12.7559   12.9248    0.0000 O   0  0
   12.7558   13.7451    0.0000 C   0  0
   13.4672   12.5145    0.0000 C   0  0
    7.6997   11.4947    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 29 31  1  0
 28 32  1  0
 21 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020451

> <Synonyms>
LMST03020451

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020451

> <Canonical_Smiles>
CCC(O)(CC)CCC#C[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28080

> <Molecular_Formula>
C30H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.344695

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3601    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2760    0.0000 C   0  0
    6.3601    6.7014    0.0000 C   0  0
    6.3601    7.5888    0.0000 C   0  0
    7.0711    7.9994    0.0000 C   0  0
    7.0711    8.8202    0.0000 C   0  0
    6.3601    9.2308    0.0000 C   0  0
    7.0969    6.2760    0.0000 C   0  0
    6.3601   10.0516    0.0000 C   0  0
    7.0711   10.4621    0.0000 C   0  0
    7.7819   10.0516    0.0000 C   0  0  1  0  0  0
    7.7819    9.2308    0.0000 C   0  0  1  0  0  0
    9.2038    9.2308    0.0000 C   0  0
    9.2038   10.0516    0.0000 C   0  0
    8.4929   10.4621    0.0000 C   0  0  2  0  0  0
    7.7819   10.6878    0.0000 C   0  0
    7.7203    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4929   11.2829    0.0000 C   0  0  1  0  0  0
    9.2037   11.6933    0.0000 C   0  0  2  0  0  0
    7.7000   11.4954    0.0000 C   0  0
   10.0246   11.6933    0.0000 C   0  0
   10.8454   11.6933    0.0000 C   0  0
   11.6662   11.6933    0.0000 C   0  0
   11.6662   10.8725    0.0000 C   0  0
   12.3771   12.1037    0.0000 C   0  0
   12.3771   11.2829    0.0000 O   0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2037   12.5141    0.0000 O   0  0
    9.9146   12.9246    0.0000 C   0  0
   12.3771   10.4621    0.0000 C   0  0
   13.0880   11.6933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 22 31  1  1
 31 32  1  0
 27 33  1  0
 28 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020452

> <Synonyms>
LMST03020452

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020452

> <Canonical_Smiles>
CCC(O)(CC)C#C[C@H](OC)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28081

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3601    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2760    0.0000 C   0  0
    6.3601    6.7014    0.0000 C   0  0
    6.3601    7.5888    0.0000 C   0  0
    7.0711    7.9994    0.0000 C   0  0
    7.0711    8.8202    0.0000 C   0  0
    6.3601    9.2308    0.0000 C   0  0
    7.0969    6.2760    0.0000 C   0  0
    6.3601   10.0516    0.0000 C   0  0
    7.0711   10.4621    0.0000 C   0  0
    7.7819   10.0516    0.0000 C   0  0  1  0  0  0
    7.7819    9.2308    0.0000 C   0  0  1  0  0  0
    9.2038    9.2308    0.0000 C   0  0
    9.2038   10.0516    0.0000 C   0  0
    8.4929   10.4621    0.0000 C   0  0  2  0  0  0
    7.7819   10.6878    0.0000 C   0  0
    7.7203    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4929   11.2829    0.0000 C   0  0  2  0  0  0
    9.2037   11.6933    0.0000 C   0  0  1  0  0  0
    7.7000   11.4954    0.0000 C   0  0
   10.0246   11.6933    0.0000 C   0  0
   10.8454   11.6933    0.0000 C   0  0
   11.6662   11.6933    0.0000 C   0  0
   11.6662   10.8725    0.0000 C   0  0
   12.3771   12.1037    0.0000 C   0  0
   12.3771   11.2829    0.0000 O   0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2037   12.5141    0.0000 O   0  0
    9.9146   12.9246    0.0000 C   0  0
   12.3771   10.4621    0.0000 C   0  0
   13.0880   11.6933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 22 31  1  6
 31 32  1  0
 27 33  1  0
 28 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020453

> <Synonyms>
LMST03020453

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020453

> <Canonical_Smiles>
CCC(O)(CC)C#C[C@@H](OC)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28082

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3601    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2760    0.0000 C   0  0
    6.3601    6.7014    0.0000 C   0  0
    6.3601    7.5889    0.0000 C   0  0
    7.0711    7.9994    0.0000 C   0  0
    7.0711    8.8202    0.0000 C   0  0
    6.3601    9.2308    0.0000 C   0  0
    7.0969    6.2760    0.0000 C   0  0
    6.3601   10.0516    0.0000 C   0  0
    7.0711   10.4621    0.0000 C   0  0
    7.7819   10.0516    0.0000 C   0  0  1  0  0  0
    7.7819    9.2308    0.0000 C   0  0  1  0  0  0
    9.2038    9.2308    0.0000 C   0  0
    9.2038   10.0516    0.0000 C   0  0
    8.4929   10.4621    0.0000 C   0  0  2  0  0  0
    7.7819   10.6878    0.0000 C   0  0
    7.7203    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4929   11.2829    0.0000 C   0  0  2  0  0  0
    9.2037   11.6933    0.0000 C   0  0  2  0  0  0
    7.7000   11.4954    0.0000 C   0  0
   10.0246   11.6933    0.0000 C   0  0
   10.8454   11.6933    0.0000 C   0  0
   11.6662   11.6933    0.0000 C   0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2037   12.5142    0.0000 O   0  0
   12.3771   11.2829    0.0000 C   0  0
   13.0880   11.6933    0.0000 C   0  0
   13.7988   11.2829    0.0000 C   0  0
   12.3771   10.4621    0.0000 C   0  0
   13.0880   10.0517    0.0000 C   0  0
   13.0880   10.8725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  1
 29 26  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020454

> <Synonyms>
LMST03020454

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020454

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28083

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3601    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2760    0.0000 C   0  0
    6.3601    6.7014    0.0000 C   0  0
    6.3601    7.5889    0.0000 C   0  0
    7.0711    7.9994    0.0000 C   0  0
    7.0711    8.8202    0.0000 C   0  0
    6.3601    9.2308    0.0000 C   0  0
    7.0969    6.2760    0.0000 C   0  0
    6.3601   10.0516    0.0000 C   0  0
    7.0711   10.4621    0.0000 C   0  0
    7.7819   10.0516    0.0000 C   0  0  1  0  0  0
    7.7819    9.2308    0.0000 C   0  0  1  0  0  0
    9.2038    9.2308    0.0000 C   0  0
    9.2038   10.0516    0.0000 C   0  0
    8.4929   10.4621    0.0000 C   0  0  2  0  0  0
    7.7819   10.6878    0.0000 C   0  0
    7.7203    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4929   11.2829    0.0000 C   0  0  1  0  0  0
    9.2037   11.6933    0.0000 C   0  0  1  0  0  0
    7.7000   11.4954    0.0000 C   0  0
   10.0246   11.6933    0.0000 C   0  0
   10.8454   11.6933    0.0000 C   0  0
   11.6662   11.6933    0.0000 C   0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2037   12.5142    0.0000 O   0  0
   12.3771   11.2829    0.0000 C   0  0
   13.0880   11.6933    0.0000 C   0  0
   13.7988   11.2829    0.0000 C   0  0
   12.3771   10.4621    0.0000 C   0  0
   13.0880   10.0517    0.0000 C   0  0
   13.0880   10.8725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020455

> <Synonyms>
LMST03020455

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020455

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28084

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3601    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2760    0.0000 C   0  0
    6.3601    6.7014    0.0000 C   0  0
    6.3601    7.5889    0.0000 C   0  0
    7.0711    7.9994    0.0000 C   0  0
    7.0711    8.8202    0.0000 C   0  0
    6.3601    9.2308    0.0000 C   0  0
    7.0969    6.2760    0.0000 C   0  0
    6.3601   10.0516    0.0000 C   0  0
    7.0711   10.4621    0.0000 C   0  0
    7.7819   10.0516    0.0000 C   0  0  1  0  0  0
    7.7819    9.2308    0.0000 C   0  0  1  0  0  0
    9.2038    9.2308    0.0000 C   0  0
    9.2038   10.0516    0.0000 C   0  0
    8.4929   10.4621    0.0000 C   0  0  2  0  0  0
    7.7819   10.6878    0.0000 C   0  0
    7.7203    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4929   11.2829    0.0000 C   0  0  2  0  0  0
    9.2037   11.6933    0.0000 C   0  0  1  0  0  0
    7.7000   11.4954    0.0000 C   0  0
   10.0246   11.6933    0.0000 C   0  0
   10.8454   11.6933    0.0000 C   0  0
   11.6662   11.6933    0.0000 C   0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2037   12.5142    0.0000 O   0  0
   12.3771   11.2829    0.0000 C   0  0
   13.0880   11.6933    0.0000 C   0  0
   13.7988   11.2829    0.0000 C   0  0
   12.3771   10.4621    0.0000 C   0  0
   13.0880   10.0517    0.0000 C   0  0
   13.0880   10.8725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020456

> <Synonyms>
LMST03020456

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020456

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28085

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4295    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4295    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2655   11.6535    0.0000 C   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8778    5.0149    0.0000 O   0  0
   12.7986   11.2455    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0614    0.0000 O   0  0
   10.2708   12.3601    0.0000 F   0  0
   11.0868   12.3601    0.0000 F   0  0
   12.7987   12.8774    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 22 32  1  0
 22 33  1  0
 30 34  1  0
 29 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020457

> <Synonyms>
LMST03020457

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020457

> <Canonical_Smiles>
CCC(O)(CC)CC(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28086

> <Molecular_Formula>
C30H48F2O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.3571514

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0187    0.0000 C   0  0
    7.1444   10.4265    0.0000 C   0  0
    7.8506   10.0187    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0187    0.0000 C   0  0
    8.5569   10.4265    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 C   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0881   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   14.2066   11.2420    0.0000 C   0  0
   13.5004   12.4651    0.0000 C   0  0
   14.2066   12.0574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020458

> <Synonyms>
LMST03020458

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020458

> <Canonical_Smiles>
C[C@H](\C=C\CCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28087

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020459

> <Synonyms>
LMST03020459

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020459

> <Canonical_Smiles>
CCC(O)(CC)CC\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28088

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020460

> <Synonyms>
LMST03020460

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020460

> <Canonical_Smiles>
CCC(O)(CC)CC\C=C\[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28089

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5719    0.0000 C   0  0
    7.1443    7.9798    0.0000 C   0  0
    7.1443    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1443   10.4264    0.0000 C   0  0
    7.8505   10.0186    0.0000 C   0  0  1  0  0  0
    7.8505    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8505   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   10.0785   11.6496    0.0000 C   0  0
   10.7848   11.2419    0.0000 C   0  0
   11.4910   11.6496    0.0000 C   0  0
   12.1972   11.2419    0.0000 C   0  0
   12.9035   11.6496    0.0000 C   0  0
   12.1972   10.4265    0.0000 C   0  0
   12.9035   10.8341    0.0000 O   0  0
   13.6097   11.2419    0.0000 C   0  0
   12.9035   10.0187    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 19 21  1  1
  3 22  1  6
 10 23  2  0
  1 24  1  1
 20 25  2  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 28 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020461

> <Synonyms>
LMST03020461

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020461

> <Canonical_Smiles>
CCC(O)(CC)CC\C=C/[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28090

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4381    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4381    6.6902    0.0000 C   0  0
    6.4381    7.5719    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4381    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4381   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8505   10.0186    0.0000 C   0  0  1  0  0  0
    7.8505    9.2031    0.0000 C   0  0  1  0  0  0
    9.2632    9.2031    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8505   10.6506    0.0000 C   0  0
    8.5569   11.2418    0.0000 C   0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9694   11.2418    0.0000 O   0  0
   10.6756   11.6496    0.0000 C   0  0
   11.3818   11.2418    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
   11.3818   10.4264    0.0000 C   0  0
    7.8762    6.6754    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.0880   10.8341    0.0000 O   0  0
   12.7942   11.2418    0.0000 C   0  0
   12.0880   10.0186    0.0000 C   0  0
   13.5005   11.6496    0.0000 C   0  0
   12.0880    9.2032    0.0000 C   0  0
    7.8507   11.6496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  1
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 10 26  2  0
  3 27  1  6
  1 28  1  1
 23 29  1  0
 24 30  1  0
 25 31  1  0
 30 32  1  0
 31 33  1  0
 19 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020462

> <Synonyms>
LMST03020462

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020462

> <Canonical_Smiles>
CCCC(O)(CCC)COCC(=C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28091

> <Molecular_Formula>
C30H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.35526

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4380    6.6903    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2032    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0187    0.0000 C   0  0
    7.1444   10.4265    0.0000 C   0  0
    7.8506   10.0187    0.0000 C   0  0  1  0  0  0
    7.8506    9.2032    0.0000 C   0  0  1  0  0  0
    9.2632    9.2032    0.0000 C   0  0
    9.2632   10.0187    0.0000 C   0  0
    8.5569   10.4265    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6497    0.0000 C   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6497    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0881   11.6497    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2420    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
   14.2066   11.2420    0.0000 C   0  0
   13.5004   12.4651    0.0000 C   0  0
   14.2066   12.0574    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020463

> <Synonyms>
LMST03020463

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020463

> <Canonical_Smiles>
C[C@H](CCCCCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28092

> <Molecular_Formula>
C30H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.375995

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020464

> <Synonyms>
LMST03020464

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020464

> <Canonical_Smiles>
CCC(O)(CC)CCCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28093

> <Molecular_Formula>
C30H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.375995

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020465

> <Synonyms>
LMST03020465

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020465

> <Canonical_Smiles>
CCC(O)(CC)CCCC[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28094

> <Molecular_Formula>
C30H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.375995

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6515    0.0000 S   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6515    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6515    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4548    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.0901   10.8358    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
   13.5030   11.6515    0.0000 C   0  0
   12.0901    9.2044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020466

> <Synonyms>
LMST03020466

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020466

> <Canonical_Smiles>
CCCC(O)(CCC)CCS[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28095

> <Molecular_Formula>
C30H50O3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.348066

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  2  0  0  0
    9.2644   11.6515    0.0000 S   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6515    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6515    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4548    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.0901   10.8358    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
   13.5030   11.6515    0.0000 C   0  0
   12.0901    9.2044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  1
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 24 31  1  0
 25 32  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020467

> <Synonyms>
LMST03020467

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020467

> <Canonical_Smiles>
CCCC(O)(CCC)CCS[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28096

> <Molecular_Formula>
C30H50O3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.348066

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    6.6462    0.0000 C   0  0  1  0  0  0
    6.4385    6.2235    0.0000 C   0  0  1  0  0  0
    5.7064    6.6462    0.0000 C   0  0  1  0  0  0
    5.7064    7.4916    0.0000 C   0  0
    6.4385    7.9143    0.0000 C   0  0
    6.4385    8.7962    0.0000 C   0  0
    7.1450    9.2042    0.0000 C   0  0
    7.1450   10.0199    0.0000 C   0  0
    6.4385   10.4278    0.0000 C   0  0
    7.1707    7.4916    0.0000 C   0  0
    6.4385   11.2435    0.0000 C   0  0
    7.1450   11.6515    0.0000 C   0  0
    7.8514   11.2435    0.0000 C   0  0  1  0  0  0
    7.8514   10.4278    0.0000 C   0  0  1  0  0  0
    9.2644   10.4278    0.0000 C   0  0
    9.2644   11.2435    0.0000 C   0  0
    8.5580   11.6515    0.0000 C   0  0  2  0  0  0
    7.8514   11.8758    0.0000 C   0  0
    8.5580   12.4672    0.0000 C   0  0  1  0  0  0
    9.2644   12.8751    0.0000 C   0  0
    9.9709   12.4672    0.0000 C   0  0
   10.6773   12.8751    0.0000 C   0  0
   11.3837   12.4672    0.0000 C   0  0
   12.0901   12.8751    0.0000 C   0  0
   11.3837   11.6515    0.0000 C   0  0
    7.7701   12.6784    0.0000 C   0  0
    7.8771    7.8995    0.0000 C   0  0
    5.0000    6.2384    0.0000 O   0  0
    7.8770    6.2384    0.0000 O   0  0
    6.4385    5.4079    0.0000 O   0  0
    7.1449    5.0000    0.0000 C   0  0
    7.8513    5.4079    0.0000 C   0  0
    8.5578    5.0000    0.0000 C   0  0
    9.2642    5.4078    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020468

> <Synonyms>
LMST03020468

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020468

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28097

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    6.6462    0.0000 C   0  0  2  0  0  0
    6.4385    6.2235    0.0000 C   0  0  1  0  0  0
    5.7064    6.6462    0.0000 C   0  0  1  0  0  0
    5.7064    7.4916    0.0000 C   0  0
    6.4385    7.9143    0.0000 C   0  0
    6.4385    8.7962    0.0000 C   0  0
    7.1450    9.2042    0.0000 C   0  0
    7.1450   10.0199    0.0000 C   0  0
    6.4385   10.4278    0.0000 C   0  0
    7.1707    7.4916    0.0000 C   0  0
    6.4385   11.2435    0.0000 C   0  0
    7.1450   11.6515    0.0000 C   0  0
    7.8514   11.2435    0.0000 C   0  0  1  0  0  0
    7.8514   10.4278    0.0000 C   0  0  1  0  0  0
    9.2644   10.4278    0.0000 C   0  0
    9.2644   11.2435    0.0000 C   0  0
    8.5580   11.6515    0.0000 C   0  0  2  0  0  0
    7.8514   11.8758    0.0000 C   0  0
    8.5580   12.4672    0.0000 C   0  0  1  0  0  0
    9.2644   12.8751    0.0000 C   0  0
    9.9709   12.4672    0.0000 C   0  0
   10.6773   12.8751    0.0000 C   0  0
   11.3837   12.4672    0.0000 C   0  0
   12.0901   12.8751    0.0000 C   0  0
   11.3837   11.6515    0.0000 C   0  0
    7.7701   12.6784    0.0000 C   0  0
    7.8771    7.8995    0.0000 C   0  0
    5.0000    6.2384    0.0000 O   0  0
    7.8770    6.2384    0.0000 O   0  0
    6.4385    5.4079    0.0000 O   0  0
    7.1449    5.0000    0.0000 C   0  0
    7.8513    5.4079    0.0000 C   0  0
    8.5578    5.0000    0.0000 C   0  0
    9.2642    5.4078    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  6
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020469

> <Synonyms>
LMST03020469

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020469

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCO)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28098

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6515    0.0000 O   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6515    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6515    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4548    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.0901   10.8358    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   13.5030   11.6515    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
   12.0901    9.2044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 31 24  1  0
 32 31  1  0
 33 25  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020470

> <Synonyms>
LMST03020470

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020470

> <Canonical_Smiles>
CCCC(O)(CCC)CCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28099

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6515    0.0000 C   0  0
    9.9708   11.2437    0.0000 O   0  0
   10.6772   11.6515    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6515    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4548    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.0901   10.8358    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   13.5030   11.6515    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
   12.0901    9.2044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 31 24  1  0
 32 31  1  0
 33 25  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020471

> <Synonyms>
LMST03020471

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020471

> <Canonical_Smiles>
CCCC(O)(CCC)COC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28100

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4381    5.0000    0.0000 C   0  0
    5.7062    5.4226    0.0000 C   0  0  1  0  0  0
    5.7062    6.2677    0.0000 C   0  0
    6.4381    6.6902    0.0000 C   0  0
    6.4381    7.5719    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4381    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4381   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8505   10.0186    0.0000 C   0  0  1  0  0  0
    7.8505    9.2031    0.0000 C   0  0  1  0  0  0
    9.2632    9.2031    0.0000 C   0  0
    9.2632   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8505   10.6506    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9694   11.2419    0.0000 C   0  0
   10.6756   11.6496    0.0000 C   0  0
   11.3818   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
   11.3818   10.4264    0.0000 C   0  0
    8.5569   12.0573    0.0000 C   0  0
    7.7692   11.4529    0.0000 O   0  0
    7.8762    6.6754    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.0880   10.8341    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   10.0186    0.0000 C   0  0
    7.5582   12.2406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 19 27  1  1
 10 28  2  0
  3 29  1  6
  1 30  1  1
 23 31  1  0
 32 24  1  0
 33 25  1  0
 27 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020472

> <Synonyms>
LMST03020472

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020472

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@](C)(OC)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28101

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6524    0.0000 C   0  0
    8.5579   11.2438    0.0000 C   0  0  2  0  0  0
    9.2643   11.6516    0.0000 O   0  0
    9.9708   11.2438    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2438    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.7965   10.4281    0.0000 C   0  0
   13.5029   11.6516    0.0000 C   0  0
   13.5029   10.8359    0.0000 O   0  0
   14.2093   11.2438    0.0000 C   0  0
   13.5029   10.0203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 31  1  0
 34 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020473

> <Synonyms>
LMST03020473

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020473

> <Canonical_Smiles>
CCC(O)(CC)CCCCO[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28102

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6524    0.0000 C   0  0
    8.5579   11.2438    0.0000 C   0  0  2  0  0  0
    9.2643   11.6516    0.0000 C   0  0  1  0  0  0
    9.9708   11.2438    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2438    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.0901   12.4673    0.0000 C   0  0
   12.7965   12.0595    0.0000 O   0  0
   12.7965   12.8752    0.0000 C   0  0
   13.5029   11.6517    0.0000 C   0  0
    9.2643   12.4673    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
 20 34  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020474

> <Synonyms>
LMST03020474

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020474

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28103

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  2  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 O   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8761    6.6754    0.0000 C   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7942   11.2419    0.0000 C   0  0
   12.0880   12.4651    0.0000 C   0  0
   12.7942   12.0574    0.0000 O   0  0
   12.7942   12.8728    0.0000 C   0  0
   13.5004   11.6497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020475

> <Synonyms>
LMST03020475

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020475

> <Canonical_Smiles>
CCC(O)(CC)CCCC[C@H](O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28104

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6524    0.0000 C   0  0
    8.5579   11.2438    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0  2  0  0  0
    9.9708   11.2438    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2438    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.0901   12.4673    0.0000 C   0  0
   12.7965   12.0595    0.0000 O   0  0
   12.7965   12.8752    0.0000 C   0  0
   13.5029   11.6517    0.0000 C   0  0
    9.2643   12.4673    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
 20 34  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020476

> <Synonyms>
LMST03020476

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020476

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28105

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    6.6466    0.0000 C   0  0  1  0  0  0
    6.4389    6.2239    0.0000 C   0  0  1  0  0  0
    5.7066    6.6466    0.0000 C   0  0  1  0  0  0
    5.7066    7.4923    0.0000 C   0  0
    6.4389    7.9151    0.0000 C   0  0
    6.4389    8.7973    0.0000 C   0  0
    7.1456    9.2054    0.0000 C   0  0
    7.1456   10.0213    0.0000 C   0  0
    6.4389   10.4294    0.0000 C   0  0
    7.1713    7.4923    0.0000 C   0  0
    6.4389   11.2453    0.0000 C   0  0
    7.1456   11.6534    0.0000 C   0  0
    7.8522   11.2453    0.0000 C   0  0  1  0  0  0
    7.8522   10.4294    0.0000 C   0  0  1  0  0  0
    9.2656   10.4294    0.0000 C   0  0
    9.2656   11.2453    0.0000 C   0  0
    8.5590   11.6534    0.0000 C   0  0  2  0  0  0
    7.8522   11.8778    0.0000 C   0  0
    8.5590   12.4693    0.0000 C   0  0  1  0  0  0
    9.2656   12.8773    0.0000 C   0  0
    9.9723   12.4693    0.0000 C   0  0
   10.6789   12.8773    0.0000 C   0  0
   11.3855   12.4693    0.0000 C   0  0
   12.0921   12.8773    0.0000 C   0  0
   11.3855   11.6534    0.0000 C   0  0
    7.7708   12.6805    0.0000 C   0  0
    7.8779    7.9003    0.0000 C   0  0
    5.0000    6.2387    0.0000 O   0  0
    7.8778    6.2387    0.0000 O   0  0
    6.4389    5.4080    0.0000 O   0  0
    7.1455    5.0000    0.0000 C   0  0
    7.8521    5.4080    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2654    5.4079    0.0000 O   0  0
   12.0921   12.0614    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
 23 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020477

> <Synonyms>
LMST03020477

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020477

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28106

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    6.6466    0.0000 C   0  0  2  0  0  0
    6.4389    6.2239    0.0000 C   0  0  1  0  0  0
    5.7066    6.6466    0.0000 C   0  0  1  0  0  0
    5.7066    7.4923    0.0000 C   0  0
    6.4389    7.9151    0.0000 C   0  0
    6.4389    8.7973    0.0000 C   0  0
    7.1456    9.2054    0.0000 C   0  0
    7.1456   10.0213    0.0000 C   0  0
    6.4389   10.4294    0.0000 C   0  0
    7.1713    7.4923    0.0000 C   0  0
    6.4389   11.2453    0.0000 C   0  0
    7.1456   11.6534    0.0000 C   0  0
    7.8522   11.2453    0.0000 C   0  0  1  0  0  0
    7.8522   10.4294    0.0000 C   0  0  1  0  0  0
    9.2656   10.4294    0.0000 C   0  0
    9.2656   11.2453    0.0000 C   0  0
    8.5590   11.6534    0.0000 C   0  0  2  0  0  0
    7.8522   11.8778    0.0000 C   0  0
    8.5590   12.4693    0.0000 C   0  0  1  0  0  0
    9.2656   12.8773    0.0000 C   0  0
    9.9723   12.4693    0.0000 C   0  0
   10.6789   12.8773    0.0000 C   0  0
   11.3855   12.4693    0.0000 C   0  0
   12.0921   12.8773    0.0000 C   0  0
   11.3855   11.6534    0.0000 C   0  0
    7.7708   12.6805    0.0000 C   0  0
    7.8779    7.9003    0.0000 C   0  0
    5.0000    6.2387    0.0000 O   0  0
    7.8778    6.2387    0.0000 O   0  0
    6.4389    5.4080    0.0000 O   0  0
    7.1455    5.0000    0.0000 C   0  0
    7.8521    5.4080    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2654    5.4079    0.0000 O   0  0
   12.0921   12.0614    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  6
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 33 34  1  0
 23 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020478

> <Synonyms>
LMST03020478

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020478

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCO)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28107

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    7.1713    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1713    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4295    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5590   10.4295    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5590   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6534    0.0000 C   0  0
    9.9723   11.2455    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    7.8779    6.6764    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    5.0149    0.0000 O   0  0
    9.9723   10.4295    0.0000 C   0  0
   10.6789   10.0216    0.0000 C   0  0
   11.3855   10.4295    0.0000 C   0  0
   11.3855   11.2455    0.0000 C   0  0
   10.6789   11.6534    0.0000 C   0  0
   12.0921   11.6534    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   11.2455    0.0000 C   0  0
   12.7987   12.0614    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 19 22  1  6
 10 23  2  0
  3 24  1  6
  1 25  1  1
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020479

> <Synonyms>
LMST03020479

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020479

> <Canonical_Smiles>
C[C@H](Cc1cccc(c1)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28108

> <Molecular_Formula>
C31H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.329045

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0895    5.4239    0.0000 C   0  0  1  0  0  0
    6.3553    5.0000    0.0000 C   0  0
    5.6212    5.4239    0.0000 C   0  0  1  0  0  0
    5.6212    6.2715    0.0000 C   0  0
    6.3553    6.6953    0.0000 C   0  0
    6.3553    7.5797    0.0000 C   0  0
    7.0638    7.9888    0.0000 C   0  0
    7.0638    8.8067    0.0000 C   0  0
    6.3553    9.2158    0.0000 C   0  0
    7.0895    6.2715    0.0000 C   0  0
    6.3553   10.0337    0.0000 C   0  0
    7.0638   10.4427    0.0000 C   0  0
    7.7720   10.0337    0.0000 C   0  0  1  0  0  0
    7.7720    9.2158    0.0000 C   0  0  1  0  0  0
    9.1889    9.2158    0.0000 C   0  0
    9.1889   10.0337    0.0000 C   0  0
    8.4805   10.4427    0.0000 C   0  0
    7.7720   10.6677    0.0000 C   0  0
    7.7107    6.6302    0.0000 C   0  0
    5.0000    5.0651    0.0000 O   0  0
    8.4805   11.2607    0.0000 C   0  0
    7.7977    5.0149    0.0000 O   0  0
    9.1888   11.6696    0.0000 C   0  0
    7.7722   11.6696    0.0000 C   0  0
    9.8972   12.0786    0.0000 C   0  0
   10.6046   12.4875    0.0000 C   0  0
   11.3131   12.0789    0.0000 C   0  0
   12.0212   12.4883    0.0000 C   0  0
   12.7297   12.0796    0.0000 C   0  0
   12.7297   11.2617    0.0000 C   0  0
   13.4380   12.4886    0.0000 C   0  0
   13.4380   11.6707    0.0000 O   0  0
   14.1464   12.0796    0.0000 C   0  0
   13.4380   10.8527    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  2  0
  1 22  1  1
 21 23  1  0
 21 24  1  0
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 31 33  1  0
 30 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020480

> <Synonyms>
LMST03020480

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020480

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C\C(=C\1/CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)\C

> <MMDid>
28109

> <Molecular_Formula>
C31H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.344695

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    7.1719    5.4229    0.0000 C   0  0  1  0  0  0
    6.4393    5.0000    0.0000 C   0  0
    5.7068    5.4229    0.0000 C   0  0  1  0  0  0
    5.7068    6.2688    0.0000 C   0  0
    6.4393    6.6917    0.0000 C   0  0
    6.4393    7.5741    0.0000 C   0  0
    7.1462    7.9823    0.0000 C   0  0
    7.1462    8.7985    0.0000 C   0  0
    6.4393    9.2067    0.0000 C   0  0
    7.1719    6.2688    0.0000 C   0  0
    6.4393   10.0228    0.0000 C   0  0
    7.1462   10.4310    0.0000 C   0  0
    7.8529   10.0228    0.0000 C   0  0  1  0  0  0
    7.8529    9.2067    0.0000 C   0  0  1  0  0  0
    9.2668    9.2067    0.0000 C   0  0
    9.2668   10.0228    0.0000 C   0  0
    8.5599   10.4310    0.0000 C   0  0  2  0  0  0
    7.8529   10.6554    0.0000 C   0  0
    8.5599   11.2471    0.0000 C   0  0  1  0  0  0
    9.2667   11.6552    0.0000 C   0  0
    9.9736   11.2471    0.0000 C   0  0
   10.6804   11.6552    0.0000 C   0  0
   11.3872   11.2471    0.0000 C   0  0
   12.0940   11.6552    0.0000 C   0  0
   11.3872   10.4310    0.0000 C   0  0
    7.7716   11.4584    0.0000 C   0  0
    7.8787    6.6769    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8786    5.0149    0.0000 O   0  0
   12.0940   10.8390    0.0000 O   0  0
   12.5021   12.3621    0.0000 C   0  0
   12.9102   11.6552    0.0000 C   0  0
   10.9791    9.7242    0.0000 C   0  0
   11.7952    9.7242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 24 31  1  0
 24 32  1  0
 31 32  1  0
 25 33  1  0
 25 34  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020481

> <Synonyms>
LMST03020481

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020481

> <Canonical_Smiles>
C[C@H](CCCC(O)(C1CC1)C2CC2)[C@H]3CC[C@H]4\C(=C\C=C/5\C[C@@H](O)C[C@H](O)C5=C)\CCC[C@]34C

> <MMDid>
28110

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6524    0.0000 C   0  0
    8.5579   11.2438    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0
    9.9708   11.2438    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2438    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.7965   10.4281    0.0000 C   0  0
   13.5029   11.6516    0.0000 C   0  0
   13.5029   10.8359    0.0000 O   0  0
   14.2093   11.2438    0.0000 C   0  0
   13.5029   10.0203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 31 33  1  0
 30 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020482

> <Synonyms>
LMST03020482

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020482

> <Canonical_Smiles>
CCC(O)(CC)C\C=C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28111

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3602    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2761    0.0000 C   0  0
    6.3602    6.7014    0.0000 C   0  0
    6.3602    7.5889    0.0000 C   0  0
    7.0711    7.9995    0.0000 C   0  0
    7.0711    8.8203    0.0000 C   0  0
    6.3602    9.2309    0.0000 C   0  0
    7.0969    6.2761    0.0000 C   0  0
    6.3602   10.0517    0.0000 C   0  0
    7.0711   10.4622    0.0000 C   0  0
    7.7819   10.0517    0.0000 C   0  0  1  0  0  0
    7.7819    9.2309    0.0000 C   0  0  1  0  0  0
    9.2039    9.2309    0.0000 C   0  0
    9.2039   10.0517    0.0000 C   0  0
    8.4930   10.4622    0.0000 C   0  0  2  0  0  0
    7.7819   10.6880    0.0000 C   0  0
    7.7204    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4930   11.2831    0.0000 C   0  0  1  0  0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2038   11.6935    0.0000 C   0  0
    9.9147   12.1039    0.0000 C   0  0
   10.6247   12.5143    0.0000 C   0  0
   11.3357   12.1043    0.0000 C   0  0
   12.0463   12.5150    0.0000 C   0  0
   12.7573   12.1050    0.0000 C   0  0
    7.7001   11.4955    0.0000 C   0  0
   12.7573   11.2841    0.0000 C   0  0
   13.4682   12.5154    0.0000 C   0  0
   13.4682   11.6945    0.0000 O   0  0
   14.1791   12.1050    0.0000 C   0  0
   13.4682   10.8737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  1  6
 28 30  1  0
 28 31  1  0
 28 32  1  0
 31 33  1  0
 30 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020483

> <Synonyms>
LMST03020483

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020483

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28112

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.0969    5.4254    0.0000 C   0  0  1  0  0  0
    6.3602    5.0000    0.0000 C   0  0
    5.6234    5.4254    0.0000 C   0  0  1  0  0  0
    5.6234    6.2761    0.0000 C   0  0
    6.3602    6.7014    0.0000 C   0  0
    6.3602    7.5889    0.0000 C   0  0
    7.0711    7.9995    0.0000 C   0  0
    7.0711    8.8203    0.0000 C   0  0
    6.3602    9.2309    0.0000 C   0  0
    7.0969    6.2761    0.0000 C   0  0
    6.3602   10.0517    0.0000 C   0  0
    7.0711   10.4622    0.0000 C   0  0
    7.7819   10.0517    0.0000 C   0  0  1  0  0  0
    7.7819    9.2309    0.0000 C   0  0  1  0  0  0
    9.2039    9.2309    0.0000 C   0  0
    9.2039   10.0517    0.0000 C   0  0
    8.4930   10.4622    0.0000 C   0  0  2  0  0  0
    7.7819   10.6880    0.0000 C   0  0
    7.7204    6.6360    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4930   11.2831    0.0000 C   0  0  2  0  0  0
    7.8077    5.0150    0.0000 O   0  0
    9.2038   11.6935    0.0000 C   0  0
    9.9147   12.1039    0.0000 C   0  0
   10.6247   12.5143    0.0000 C   0  0
   11.3357   12.1043    0.0000 C   0  0
   12.0463   12.5150    0.0000 C   0  0
   12.7573   12.1050    0.0000 C   0  0
    7.7001   11.4955    0.0000 C   0  0
   12.7573   11.2841    0.0000 C   0  0
   13.4682   12.5154    0.0000 C   0  0
   13.4682   11.6945    0.0000 O   0  0
   14.1791   12.1050    0.0000 C   0  0
   13.4682   10.8737    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  1  1
 28 30  1  0
 28 31  1  0
 28 32  1  0
 31 33  1  0
 30 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020484

> <Synonyms>
LMST03020484

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020484

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28113

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0971    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0713    7.9998    0.0000 C   0  0
    7.0713    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0971    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0713   10.4627    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4627    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7206    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  1  0  0  0
    9.2042   11.6941    0.0000 C   0  0  2  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6941    0.0000 C   0  0
   10.8461   11.6941    0.0000 C   0  0
   11.6671   11.6941    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2042   12.5151    0.0000 O   0  0
   12.3780   11.2837    0.0000 C   0  0
   13.0890   11.6941    0.0000 C   0  0
   13.7999   11.2837    0.0000 C   0  0
   12.3780   10.4628    0.0000 C   0  0
   13.0890   10.0523    0.0000 C   0  0
   13.0890   10.8732    0.0000 O   0  0
    9.9152   12.9256    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  1
 29 26  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020485

> <Synonyms>
LMST03020485

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020485

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@H](OC)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28114

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0971    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0713    7.9998    0.0000 C   0  0
    7.0713    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0971    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0713   10.4627    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4627    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7206    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  2  0  0  0
    9.2042   11.6941    0.0000 C   0  0  1  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6941    0.0000 C   0  0
   10.8461   11.6941    0.0000 C   0  0
   11.6671   11.6941    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2042   12.5151    0.0000 O   0  0
   12.3780   11.2837    0.0000 C   0  0
   13.0890   11.6941    0.0000 C   0  0
   13.7999   11.2837    0.0000 C   0  0
   12.3780   10.4628    0.0000 C   0  0
   13.0890   10.0523    0.0000 C   0  0
   13.0890   10.8732    0.0000 O   0  0
    9.9152   12.9256    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020486

> <Synonyms>
LMST03020486

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020486

> <Canonical_Smiles>
CCC(O)(CC)CC#C[C@@H](OC)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28115

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0971    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0713    7.9998    0.0000 C   0  0
    7.0713    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0971    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0713   10.4628    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  2  0  0  0
    9.2043   11.6942    0.0000 C   0  0  1  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6942    0.0000 C   0  0
   10.8461   11.6942    0.0000 C   0  0
   11.6671   11.6942    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2043   12.5151    0.0000 O   0  0
    9.9152   12.9256    0.0000 C   0  0
    9.9152   13.7465    0.0000 C   0  0
   12.0776   10.9833    0.0000 C   0  0
   12.0776   12.4051    0.0000 C   0  0
   12.4880   11.6942    0.0000 O   0  0
   12.8985   12.4051    0.0000 C   0  0
   12.8985   10.9833    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 28 29  1  0
 29 30  1  0
 26 31  1  0
 26 32  1  0
 26 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020487

> <Synonyms>
LMST03020487

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020487

> <Canonical_Smiles>
CCO[C@H](C#CC(O)(CC)CC)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28116

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  1  0  0  0
    9.2043   11.6942    0.0000 C   0  0  2  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6942    0.0000 C   0  0
   10.8462   11.6942    0.0000 C   0  0
   11.6671   11.6942    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2043   12.5151    0.0000 O   0  0
   12.3780   11.2837    0.0000 C   0  0
   13.0890   11.6942    0.0000 C   0  0
   13.7999   11.2838    0.0000 C   0  0
   13.0890   12.5151    0.0000 C   0  0
   13.7999   12.1047    0.0000 O   0  0
   13.8000   12.9255    0.0000 C   0  0
   14.5109   11.6942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  1
 29 26  1  0
 30 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020488

> <Synonyms>
LMST03020488

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020488

> <Canonical_Smiles>
CCC(O)(CC)CCC#C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28117

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  1  0  0  0
    9.2043   11.6942    0.0000 C   0  0  1  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6942    0.0000 C   0  0
   10.8462   11.6942    0.0000 C   0  0
   11.6671   11.6942    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2043   12.5151    0.0000 O   0  0
   12.3780   11.2837    0.0000 C   0  0
   13.0890   11.6942    0.0000 C   0  0
   13.7999   11.2838    0.0000 C   0  0
   13.0890   12.5151    0.0000 C   0  0
   13.7999   12.1047    0.0000 O   0  0
   13.8000   12.9255    0.0000 C   0  0
   14.5109   11.6942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020489

> <Synonyms>
LMST03020489

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020489

> <Canonical_Smiles>
CCC(O)(CC)CCC#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28118

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  2  0  0  0
    9.2043   11.6942    0.0000 C   0  0  1  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6942    0.0000 C   0  0
   10.8462   11.6942    0.0000 C   0  0
   11.6671   11.6942    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2043   12.5151    0.0000 O   0  0
   12.3780   11.2837    0.0000 C   0  0
   13.0890   11.6942    0.0000 C   0  0
   13.7999   11.2838    0.0000 C   0  0
   13.0890   12.5151    0.0000 C   0  0
   13.7999   12.1047    0.0000 O   0  0
   13.8000   12.9255    0.0000 C   0  0
   14.5109   11.6942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020490

> <Synonyms>
LMST03020490

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020490

> <Canonical_Smiles>
CCC(O)(CC)CCC#C[C@@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28119

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5892    0.0000 C   0  0
    7.0714    7.9998    0.0000 C   0  0
    7.0714    8.8207    0.0000 C   0  0
    6.3603    9.2313    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0522    0.0000 C   0  0
    7.0714   10.4628    0.0000 C   0  0
    7.7822   10.0522    0.0000 C   0  0  1  0  0  0
    7.7822    9.2313    0.0000 C   0  0  1  0  0  0
    9.2043    9.2313    0.0000 C   0  0
    9.2043   10.0522    0.0000 C   0  0
    8.4933   10.4628    0.0000 C   0  0  2  0  0  0
    7.7822   10.6885    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4933   11.2837    0.0000 C   0  0  2  0  0  0
    9.2043   11.6942    0.0000 C   0  0  2  0  0  0
    7.7004   11.4962    0.0000 C   0  0
   10.0252   11.6942    0.0000 C   0  0
   10.8462   11.6942    0.0000 C   0  0
   11.6671   11.6942    0.0000 C   0  0
    7.8080    5.0150    0.0000 O   0  0
    9.2043   12.5151    0.0000 O   0  0
   12.3780   11.2837    0.0000 C   0  0
   13.0890   11.6942    0.0000 C   0  0
   13.7999   11.2838    0.0000 C   0  0
   13.0890   12.5151    0.0000 C   0  0
   13.7999   12.1047    0.0000 O   0  0
   13.8000   12.9255    0.0000 C   0  0
   14.5109   11.6942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  1
 29 26  1  0
 30 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020491

> <Synonyms>
LMST03020491

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020491

> <Canonical_Smiles>
CCC(O)(CC)CCC#C[C@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28120

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
   10.7088    6.6331    0.0000 C   0  0  1  0  0  0
    9.9758    6.2099    0.0000 C   0  0
    9.2430    6.6331    0.0000 C   0  0  1  0  0  0
    9.2430    7.4793    0.0000 C   0  0
    9.9758    7.9024    0.0000 C   0  0
    9.9758    8.7853    0.0000 C   0  0
   10.6831    9.1937    0.0000 C   0  0
   10.6831   10.0103    0.0000 C   0  0
    9.9758   10.4187    0.0000 C   0  0
   10.7088    7.4793    0.0000 C   0  0
    9.9758   11.2353    0.0000 C   0  0
   10.6831   11.6436    0.0000 C   0  0
   11.3902   11.2353    0.0000 C   0  0  1  0  0  0
   11.3902   10.4187    0.0000 C   0  0  1  0  0  0
   12.8047   10.4187    0.0000 C   0  0
   12.8047   11.2353    0.0000 C   0  0
   12.0975   11.6436    0.0000 C   0  0  2  0  0  0
   11.3902   11.8682    0.0000 C   0  0
   12.0975   12.4602    0.0000 C   0  0  1  0  0  0
   12.8047   12.8685    0.0000 O   0  0
   13.5119   12.4602    0.0000 C   0  0
   14.2190   12.8685    0.0000 C   0  0
   14.9262   12.4602    0.0000 C   0  0
   15.6334   12.8685    0.0000 C   0  0
   14.9262   11.6436    0.0000 C   0  0
   11.3088   12.6716    0.0000 C   0  0
   11.4159    7.8876    0.0000 C   0  0
    8.5358    6.2248    0.0000 O   0  0
   11.4159    6.2248    0.0000 O   0  0
   15.6334   12.0519    0.0000 O   0  0
    8.5358    5.4083    0.0000 C   0  0
    7.8286    5.0000    0.0000 C   0  0
    7.1215    5.4083    0.0000 C   0  0
    6.4143    5.0000    0.0000 C   0  0
    5.7071    5.4083    0.0000 C   0  0
    9.2430    5.0000    0.0000 O   0  0
    5.0000    5.0001    0.0000 O   0  0
    5.7071    6.2248    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 28 31  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 31 36  2  0
 35 37  1  0
 35 38  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020492

> <Synonyms>
LMST03020492

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020492

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](C[C@H](O)C3=C)OC(=O)CCCC(=O)O)\CCC[C@]12C

> <MMDid>
28121

> <Molecular_Formula>
C31H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.340005

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6516    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6773   11.6516    0.0000 C   0  0
   11.3837   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3837   10.4280    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    8.5835    6.2681    0.0000 C   0  0
    9.2900    6.6759    0.0000 C   0  0
    9.9964    6.2681    0.0000 C   0  0
   10.7028    6.6759    0.0000 C   0  0
   11.4092    6.2681    0.0000 O   0  0
   10.7028    7.4916    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020493

> <Synonyms>
LMST03020493

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020493

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(/CC[C@@H](C3)O)=C/CCCC(=O)O)\CCC[C@]12C

> <MMDid>
28122

> <Molecular_Formula>
C31H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.375995

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
   10.7027    5.4227    0.0000 C   0  0  1  0  0  0
    9.9706    5.0000    0.0000 C   0  0
    9.2385    5.4227    0.0000 C   0  0
    9.2385    6.2681    0.0000 C   0  0
    9.9706    6.6907    0.0000 C   0  0
    9.9706    7.5727    0.0000 C   0  0
   10.6771    7.9807    0.0000 C   0  0
   10.6771    8.7964    0.0000 C   0  0
    9.9706    9.2044    0.0000 C   0  0
   10.7027    6.2681    0.0000 C   0  0
    9.9706   10.0201    0.0000 C   0  0
   10.6771   10.4280    0.0000 C   0  0
   11.3835   10.0201    0.0000 C   0  0  1  0  0  0
   11.3835    9.2044    0.0000 C   0  0  1  0  0  0
   12.7965    9.2044    0.0000 C   0  0
   12.7965   10.0201    0.0000 C   0  0
   12.0900   10.4280    0.0000 C   0  0  2  0  0  0
   11.3835   10.6523    0.0000 C   0  0
   12.0900   11.2437    0.0000 C   0  0  1  0  0  0
   12.7965   11.6516    0.0000 C   0  0
   13.5029   11.2437    0.0000 C   0  0
   14.2093   11.6516    0.0000 C   0  0
   14.9157   11.2437    0.0000 C   0  0
   15.6222   11.6516    0.0000 C   0  0
   14.9157   10.4280    0.0000 C   0  0
   11.3021   11.4549    0.0000 C   0  0
    8.5321    6.6759    0.0000 C   0  0
   11.4091    5.0149    0.0000 O   0  0
    7.8256    6.2680    0.0000 C   0  0
    7.1192    6.6759    0.0000 C   0  0
    6.4128    6.2680    0.0000 C   0  0
    5.7064    6.6759    0.0000 C   0  0
    5.7064    7.4916    0.0000 O   0  0
    5.0000    6.2680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  4 27  2  0
  1 28  1  1
 29 27  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 32 33  2  0
 32 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020494

> <Synonyms>
LMST03020494

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020494

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C(\CC[C@@H](C3)O)=C\CCCC(=O)O)\CCC[C@]12C

> <MMDid>
28123

> <Molecular_Formula>
C31H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.375995

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    7.1597    5.4206    0.0000 C   0  0  1  0  0  0
    6.4312    5.0000    0.0000 C   0  0
    5.7028    5.4206    0.0000 C   0  0  1  0  0  0
    5.7028    6.2617    0.0000 C   0  0
    6.4312    6.6822    0.0000 C   0  0
    6.4312    7.5597    0.0000 C   0  0
    7.1342    7.9656    0.0000 C   0  0
    7.1342    8.7772    0.0000 C   0  0
    6.4312    9.1831    0.0000 C   0  0
    7.1597    6.2617    0.0000 C   0  0
    6.4312    9.9947    0.0000 C   0  0
    7.1342   10.4005    0.0000 C   0  0
    7.8369    9.9947    0.0000 C   0  0  1  0  0  0
    7.8369    9.1831    0.0000 C   0  0  1  0  0  0
    9.2428    9.1831    0.0000 C   0  0
    9.2428    9.9947    0.0000 C   0  0
    8.5400   10.4005    0.0000 C   0  0  2  0  0  0
    7.8369   10.6237    0.0000 C   0  0
    8.5400   11.2121    0.0000 C   0  0
    9.2428   11.6179    0.0000 C   0  0
    9.9457   11.2121    0.0000 O   0  0
   10.6485   11.6179    0.0000 C   0  0
   11.3513   11.2121    0.0000 C   0  0
   12.0542   11.6179    0.0000 C   0  0
   11.3513   10.4005    0.0000 C   0  0
    8.5400   12.0237    0.0000 C   0  0
    7.7560   11.4222    0.0000 C   0  0
    7.8625    6.6675    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8625    5.0148    0.0000 O   0  0
   12.0542   10.8063    0.0000 O   0  0
   12.7570   11.2122    0.0000 C   0  0
   13.4598   11.6179    0.0000 C   0  0
   12.0542    9.9948    0.0000 C   0  0
   12.0542    9.1833    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  1
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  0
 19 27  1  0
 10 28  2  0
  3 29  1  6
  1 30  1  1
 23 31  1  0
 24 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 27 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020495

> <Synonyms>
LMST03020495

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020495

> <Canonical_Smiles>
CCCC(O)(CCC)COCC1(CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28124

> <Molecular_Formula>
C31H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.37091

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6516    0.0000 C   0  0
    9.9709   11.2437    0.0000 C   0  0
   10.6773   11.6516    0.0000 C   0  0
   11.3837   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3837   10.4280    0.0000 C   0  0
    7.7701   11.4549    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
   12.0901   10.8359    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
    7.8770    5.8305    0.0000 C   0  0
    8.5835    5.4227    0.0000 C   0  0
    9.2899    5.8305    0.0000 C   0  0
    9.9963    5.4227    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
 23 29  1  0
  1 30  1  1
  1 31  1  6
 32 31  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020496

> <Synonyms>
LMST03020496

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020496

> <Canonical_Smiles>
CCCC[C@]1(O)C[C@H](O)C\C(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)\C1=C

> <MMDid>
28125

> <Molecular_Formula>
C31H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.391645

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  2  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6516    0.0000 C   0  0
    9.9709   11.2437    0.0000 C   0  0
   10.6773   11.6516    0.0000 C   0  0
   11.3837   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3837   10.4280    0.0000 C   0  0
    7.7701   11.4549    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
   12.0901   10.8359    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
    7.8770    5.8305    0.0000 C   0  0
    8.5835    5.4227    0.0000 C   0  0
    9.2899    5.8305    0.0000 C   0  0
    9.9963    5.4227    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
 23 29  1  0
  1 30  1  6
  1 31  1  1
 32 31  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020497

> <Synonyms>
LMST03020497

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020497

> <Canonical_Smiles>
CCCC[C@@]1(O)C[C@H](O)C\C(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)\C1=C

> <MMDid>
28126

> <Molecular_Formula>
C31H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.391645

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6515    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6515    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6515    0.0000 C   0  0
   11.3836   10.4280    0.0000 C   0  0
    7.7700   11.4548    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
   12.0901   10.8358    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   13.5030   11.6515    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
   12.0901    9.2044    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
 23 29  1  0
  1 30  1  1
 31 24  1  0
 32 31  1  0
 33 25  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020498

> <Synonyms>
LMST03020498

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020498

> <Canonical_Smiles>
CCCC(O)(CCC)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28127

> <Molecular_Formula>
C31H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.391645

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6516    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3837   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   13.5030   11.6516    0.0000 C   0  0
   12.7965   10.4280    0.0000 C   0  0
   13.5030   10.8358    0.0000 O   0  0
   14.2094   11.2437    0.0000 C   0  0
   13.5030   10.0202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
 10 26  2  0
  3 27  1  6
  1 28  1  1
 29 24  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
 33 30  1  0
 34 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020499

> <Synonyms>
LMST03020499

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020499

> <Canonical_Smiles>
CCC(O)(CC)CCCCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28128

> <Molecular_Formula>
C31H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.391645

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    6.6466    0.0000 C   0  0  1  0  0  0
    6.4389    6.2239    0.0000 C   0  0  1  0  0  0
    5.7066    6.6466    0.0000 C   0  0  1  0  0  0
    5.7066    7.4923    0.0000 C   0  0
    6.4389    7.9151    0.0000 C   0  0
    6.4389    8.7973    0.0000 C   0  0
    7.1456    9.2054    0.0000 C   0  0
    7.1456   10.0213    0.0000 C   0  0
    6.4389   10.4293    0.0000 C   0  0
    7.1713    7.4923    0.0000 C   0  0
    6.4389   11.2453    0.0000 C   0  0
    7.1456   11.6534    0.0000 C   0  0
    7.8522   11.2453    0.0000 C   0  0  1  0  0  0
    7.8522   10.4293    0.0000 C   0  0  1  0  0  0
    9.2656   10.4293    0.0000 C   0  0
    9.2656   11.2453    0.0000 C   0  0
    8.5590   11.6534    0.0000 C   0  0  2  0  0  0
    7.8522   11.8778    0.0000 C   0  0
    8.5590   12.4693    0.0000 C   0  0  1  0  0  0
    9.2656   12.8773    0.0000 C   0  0
    9.9722   12.4693    0.0000 C   0  0
   10.6789   12.8773    0.0000 C   0  0
   11.3855   12.4693    0.0000 C   0  0
   12.0921   12.8773    0.0000 C   0  0
   11.3855   11.6534    0.0000 C   0  0
    7.7708   12.6805    0.0000 C   0  0
    7.8779    7.9003    0.0000 C   0  0
    5.0000    6.2387    0.0000 O   0  0
    7.8778    6.2387    0.0000 O   0  0
    6.4389    5.4080    0.0000 O   0  0
    7.1455    5.0000    0.0000 C   0  0
    7.8521    5.4080    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2654    5.4080    0.0000 C   0  0
    9.9720    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020500

> <Synonyms>
LMST03020500

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020500

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28129

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    6.6466    0.0000 C   0  0  1  0  0  0
    6.4389    6.2239    0.0000 C   0  0  1  0  0  0
    5.7066    6.6466    0.0000 C   0  0  1  0  0  0
    5.7066    7.4923    0.0000 C   0  0
    6.4389    7.9151    0.0000 C   0  0
    6.4389    8.7973    0.0000 C   0  0
    7.1456    9.2054    0.0000 C   0  0
    7.1456   10.0213    0.0000 C   0  0
    6.4389   10.4293    0.0000 C   0  0
    7.1713    7.4923    0.0000 C   0  0
    6.4389   11.2453    0.0000 C   0  0
    7.1456   11.6534    0.0000 C   0  0
    7.8522   11.2453    0.0000 C   0  0  1  0  0  0
    7.8522   10.4293    0.0000 C   0  0  1  0  0  0
    9.2656   10.4293    0.0000 C   0  0
    9.2656   11.2453    0.0000 C   0  0
    8.5590   11.6534    0.0000 C   0  0  2  0  0  0
    7.8522   11.8778    0.0000 C   0  0
    8.5590   12.4693    0.0000 C   0  0  1  0  0  0
    9.2656   12.8773    0.0000 C   0  0
    9.9722   12.4693    0.0000 C   0  0
   10.6788   12.8773    0.0000 C   0  0
   11.3855   12.4693    0.0000 C   0  0
   12.0921   12.8773    0.0000 C   0  0
   11.3855   11.6534    0.0000 C   0  0
    7.7708   12.6805    0.0000 C   0  0
    7.8779    7.9003    0.0000 C   0  0
    5.0000    6.2387    0.0000 O   0  0
    7.8778    6.2387    0.0000 O   0  0
    6.4389    5.4080    0.0000 C   0  0
    7.1455    5.0000    0.0000 C   0  0
    7.8521    5.4080    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2654    5.4080    0.0000 O   0  0
   12.0921   12.0613    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 23 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020501

> <Synonyms>
LMST03020501

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020501

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](CCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28130

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6908    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6524    0.0000 C   0  0
    8.5579   11.2438    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0
    9.9708   11.2438    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2438    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    8.5579   12.0595    0.0000 C   0  0
    7.7700   11.4549    0.0000 O   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.0901   12.4673    0.0000 C   0  0
   12.7965   12.0595    0.0000 O   0  0
    7.5589   12.2428    0.0000 C   0  0
   12.7965   12.8752    0.0000 C   0  0
   13.5029   11.6517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
 19 26  1  1
  3 27  1  6
 10 28  2  0
  1 29  1  1
 24 30  1  0
 24 31  1  0
 24 32  1  0
 26 33  1  0
 31 34  1  0
 30 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020502

> <Synonyms>
LMST03020502

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020502

> <Canonical_Smiles>
CCC(O)(CC)CCCC[C@](C)(OC)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28131

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  2  0  0  0
    9.2655   11.6535    0.0000 O   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8778    5.0149    0.0000 O   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0614    0.0000 O   0  0
   12.7987   12.8774    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
   14.2119   11.2456    0.0000 C   0  0
   12.7987   13.6933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 32 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020503

> <Synonyms>
LMST03020503

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020503

> <Canonical_Smiles>
CCCC(O)(CCC)CCCO[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28132

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5735    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2685    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6540    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6535    0.0000 C   0  0  2  0  0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3855   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8779    5.0149    0.0000 O   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.7987   10.4297    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
   13.5054   10.8376    0.0000 O   0  0
    9.2656   12.4694    0.0000 O   0  0
   14.2119   11.2455    0.0000 C   0  0
   13.5054   10.0217    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  1
 31 34  1  0
 30 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020504

> <Synonyms>
LMST03020504

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020504

> <Canonical_Smiles>
CCC(O)(CC)CCCC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28133

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6516    0.0000 C   0  0
    9.9709   11.2437    0.0000 C   0  0
   10.6773   11.6516    0.0000 C   0  0
   11.3837   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3837   10.4280    0.0000 C   0  0
    8.5580   12.0594    0.0000 C   0  0
    7.7701   11.4549    0.0000 O   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
   12.0901   10.8359    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
    7.5590   12.2427    0.0000 C   0  0
    6.7711   12.4538    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 19 27  1  1
 10 28  2  0
  3 29  1  6
 23 30  1  0
  1 31  1  1
 24 32  1  0
 25 33  1  0
 27 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020505

> <Synonyms>
LMST03020505

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020505

> <Canonical_Smiles>
CCO[C@@](C)(CCCC(O)(CC)CC)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28134

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1707    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1707    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5580   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5580   11.2437    0.0000 C   0  0  1  0  0  0
    9.2644   11.6516    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6773   11.6516    0.0000 C   0  0
   11.3837   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
   11.3837   10.4280    0.0000 C   0  0
    8.5580   12.0594    0.0000 C   0  0
    7.7700   11.4549    0.0000 O   0  0
    7.8771    6.6759    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
   12.0901   10.8359    0.0000 O   0  0
    7.8770    5.0149    0.0000 O   0  0
   12.7965   11.2437    0.0000 C   0  0
   12.0901   10.0201    0.0000 C   0  0
   13.5029   11.6516    0.0000 C   0  0
   12.0901    9.2045    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 19 27  1  1
 10 28  2  0
  3 29  1  6
 23 30  1  0
  1 31  1  1
 24 32  1  0
 25 33  1  0
 32 34  1  0
 33 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020506

> <Synonyms>
LMST03020506

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020506

> <Canonical_Smiles>
CCCC(O)(CCC)CCC[C@](C)(O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28135

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5735    0.0000 C   0  0
    7.1456    7.9816    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1713    6.2685    0.0000 C   0  0
    6.4389   10.0216    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0216    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0216    0.0000 C   0  0
    8.5590   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6540    0.0000 C   0  0
    8.5590   11.2455    0.0000 C   0  0  2  0  0  0
    9.2656   11.6535    0.0000 C   0  0  1  0  0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6789   11.6535    0.0000 C   0  0
   11.3855   11.2455    0.0000 C   0  0
   12.0922   11.6535    0.0000 C   0  0
    7.7708   11.4568    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8779    5.0149    0.0000 O   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.7987   10.4297    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
   13.5054   10.8376    0.0000 O   0  0
    9.2656   12.4694    0.0000 O   0  0
   13.5053   10.0217    0.0000 C   0  0
   14.2119   11.2456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  6
 30 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020507

> <Synonyms>
LMST03020507

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020507

> <Canonical_Smiles>
CCC(O)(CC)CCCC[C@@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28136

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1719    6.6471    0.0000 C   0  0  1  0  0  0
    6.4393    6.2242    0.0000 C   0  0  1  0  0  0
    5.7068    6.6471    0.0000 C   0  0  1  0  0  0
    5.7068    7.4930    0.0000 C   0  0
    6.4393    7.9159    0.0000 C   0  0
    6.4393    8.7983    0.0000 C   0  0
    7.1462    9.2065    0.0000 C   0  0
    7.1462   10.0227    0.0000 C   0  0
    6.4393   10.4308    0.0000 C   0  0
    7.1719    7.4930    0.0000 C   0  0
    6.4393   11.2470    0.0000 C   0  0
    7.1462   11.6552    0.0000 C   0  0
    7.8530   11.2470    0.0000 C   0  0  1  0  0  0
    7.8530   10.4308    0.0000 C   0  0  1  0  0  0
    9.2668   10.4308    0.0000 C   0  0
    9.2668   11.2470    0.0000 C   0  0
    8.5599   11.6552    0.0000 C   0  0  2  0  0  0
    7.8530   11.8796    0.0000 C   0  0
    8.5599   12.4713    0.0000 C   0  0  1  0  0  0
    9.2667   12.8794    0.0000 C   0  0
    9.9736   12.4713    0.0000 C   0  0
   10.6804   12.8794    0.0000 C   0  0
   11.3872   12.4713    0.0000 C   0  0
   12.0940   12.8794    0.0000 C   0  0
   11.3872   11.6552    0.0000 C   0  0
    7.7716   12.6826    0.0000 C   0  0
    7.8787    7.9010    0.0000 C   0  0
    5.0000    6.2391    0.0000 O   0  0
    7.8786    6.2391    0.0000 O   0  0
   12.0940   12.0632    0.0000 O   0  0
    6.4393    5.4081    0.0000 O   0  0
    7.1461    5.0000    0.0000 C   0  0
    7.8529    5.4081    0.0000 C   0  0
    8.5597    5.0000    0.0000 C   0  0
    9.2665    5.4081    0.0000 C   0  0
    9.9733    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020508

> <Synonyms>
LMST03020508

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020508

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28137

> <Molecular_Formula>
C31H52O5

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.381475

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    6.6466    0.0000 C   0  0  1  0  0  0
    6.4389    6.2239    0.0000 C   0  0  1  0  0  0
    5.7066    6.6466    0.0000 C   0  0  1  0  0  0
    5.7066    7.4923    0.0000 C   0  0
    6.4389    7.9151    0.0000 C   0  0
    6.4389    8.7973    0.0000 C   0  0
    7.1456    9.2054    0.0000 C   0  0
    7.1456   10.0213    0.0000 C   0  0
    6.4389   10.4293    0.0000 C   0  0
    7.1713    7.4923    0.0000 C   0  0
    6.4389   11.2453    0.0000 C   0  0
    7.1456   11.6534    0.0000 C   0  0
    7.8522   11.2453    0.0000 C   0  0  1  0  0  0
    7.8522   10.4293    0.0000 C   0  0  1  0  0  0
    9.2656   10.4293    0.0000 C   0  0
    9.2656   11.2453    0.0000 C   0  0
    8.5590   11.6534    0.0000 C   0  0  2  0  0  0
    7.8522   11.8778    0.0000 C   0  0
    8.5590   12.4693    0.0000 C   0  0  1  0  0  0
    9.2656   12.8773    0.0000 C   0  0
    9.9722   12.4693    0.0000 C   0  0
   10.6788   12.8773    0.0000 C   0  0
   11.3855   12.4693    0.0000 C   0  0
   12.0921   12.8773    0.0000 C   0  0
   11.3855   11.6534    0.0000 C   0  0
    7.7708   12.6805    0.0000 C   0  0
    7.8779    7.9003    0.0000 C   0  0
    5.0000    6.2387    0.0000 O   0  0
    7.8778    6.2387    0.0000 O   0  0
   12.0921   12.0613    0.0000 O   0  0
    6.4389    5.4080    0.0000 O   0  0
    7.1455    5.0000    0.0000 C   0  0
    7.8521    5.4080    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2654    5.4080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020509

> <Synonyms>
LMST03020509

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020509

> <Canonical_Smiles>
CCCCO[C@@H]1[C@H](O)C\C(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)\C(=C)[C@H]1O

> <MMDid>
28138

> <Molecular_Formula>
C31H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.38656

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    7.0975    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5896    0.0000 C   0  0
    7.0717    8.0002    0.0000 C   0  0
    7.0717    8.8213    0.0000 C   0  0
    6.3605    9.2319    0.0000 C   0  0
    7.0975    6.2764    0.0000 C   0  0
    6.3605   10.0530    0.0000 C   0  0
    7.0717   10.4636    0.0000 C   0  0
    7.7826   10.0530    0.0000 C   0  0  1  0  0  0
    7.7826    9.2319    0.0000 C   0  0  1  0  0  0
    9.2049    9.2319    0.0000 C   0  0
    9.2049   10.0530    0.0000 C   0  0
    8.4938   10.4636    0.0000 C   0  0  2  0  0  0
    7.7826   10.6894    0.0000 C   0  0
    7.7211    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4938   11.2846    0.0000 C   0  0  1  0  0  0
    7.8084    5.0150    0.0000 O   0  0
    9.2048   11.6952    0.0000 C   0  0
    9.9159   12.1057    0.0000 C   0  0
   10.6261   12.5162    0.0000 C   0  0
    7.7008   11.4972    0.0000 C   0  0
   11.3371   12.1056    0.0000 C   0  0
   12.0482   12.5162    0.0000 C   0  0
   12.0482   13.3372    0.0000 C   0  0
   11.3371   13.7478    0.0000 C   0  0
   10.6261   13.3372    0.0000 C   0  0
   12.7593   12.1056    0.0000 C   0  0
   12.7593   11.2846    0.0000 C   0  0
   13.4702   12.5162    0.0000 C   0  0
   13.4702   11.6952    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 23 24  3  0
 24 25  1  0
 21 26  1  6
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020510

> <Synonyms>
LMST03020510

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020510

> <Canonical_Smiles>
C[C@H](C#Cc1cccc(c1)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28139

> <Molecular_Formula>
C32H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.313395

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    9.8947    5.4231    0.0000 C   0  0  1  0  0  0
    9.1619    5.0000    0.0000 C   0  0
    8.4293    5.4231    0.0000 C   0  0  1  0  0  0
    8.4293    6.2691    0.0000 C   0  0
    9.1619    6.6921    0.0000 C   0  0
    9.1619    7.5748    0.0000 C   0  0
    9.8690    7.9831    0.0000 C   0  0
    9.8690    8.7995    0.0000 C   0  0
    9.1619    9.2078    0.0000 C   0  0
    9.8947    6.2691    0.0000 C   0  0
    9.1619   10.0241    0.0000 C   0  0
    9.8690   10.4324    0.0000 C   0  0
   10.5760   10.0241    0.0000 C   0  0  1  0  0  0
   10.5760    9.2078    0.0000 C   0  0  1  0  0  0
   11.9901    9.2078    0.0000 C   0  0
   11.9901   10.0241    0.0000 C   0  0
   11.2831   10.4324    0.0000 C   0  0  2  0  0  0
   10.5760   10.6569    0.0000 C   0  0
   11.2831   11.2488    0.0000 C   0  0  1  0  0  0
   11.9901   11.6569    0.0000 C   0  0
   12.6971   11.2488    0.0000 C   0  0
   13.4041   11.6569    0.0000 C   0  0
   14.1111   11.2488    0.0000 C   0  0
   14.8181   11.6569    0.0000 C   0  0
   14.1111   10.4324    0.0000 C   0  0
   10.4945   11.4601    0.0000 C   0  0
   10.6017    6.6773    0.0000 C   0  0
    7.7223    5.0149    0.0000 O   0  0
   10.6016    5.0149    0.0000 O   0  0
   14.8181   10.8406    0.0000 O   0  0
    8.4550   10.4323    0.0000 C   0  0
    7.7479   10.8405    0.0000 C   0  0
    7.0409   11.2487    0.0000 C   0  0
    6.2246   11.2487    0.0000 O   0  0
    5.8164   11.9557    0.0000 C   0  0
    5.0000   11.9557    0.0000 C   0  0
    6.2245   12.6626    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 11 31  1  0
 31 32  3  0
 32 33  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 35 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020511

> <Synonyms>
LMST03020511

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020511

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C=C(C[C@]12C)C#CCOC(=O)C

> <MMDid>
28140

> <Molecular_Formula>
C32H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.334525

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5735    0.0000 C   0  0
    7.1456    7.9816    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1713    6.2685    0.0000 C   0  0
    6.4389   10.0216    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0216    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0216    0.0000 C   0  0
    8.5590   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6540    0.0000 C   0  0
    8.5590   11.2456    0.0000 C   0  0  2  0  0  0
    9.2656   11.6535    0.0000 C   0  0
    9.9723   11.2456    0.0000 C   0  0
   10.6789   11.6535    0.0000 C   0  0
   11.3855   11.2456    0.0000 C   0  0
   12.0922   11.6535    0.0000 C   0  0
    7.7708   11.4568    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8779    5.0149    0.0000 O   0  0
   12.7987   11.2456    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
   14.2119   11.2456    0.0000 C   0  0
   13.5053   12.4694    0.0000 C   0  0
   14.2119   12.0615    0.0000 O   0  0
   14.2120   12.8774    0.0000 C   0  0
   14.9185   11.6536    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020512

> <Synonyms>
LMST03020512

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020512

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\C=C\[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28141

> <Molecular_Formula>
C32H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.360345

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4295    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4295    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2655   11.6535    0.0000 C   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8778    5.0149    0.0000 O   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0614    0.0000 O   0  0
   12.7987   12.8774    0.0000 C   0  0
   12.7987   13.6933    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
   14.2935   11.4423    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 32 30  1  0
 33 32  1  0
 29 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020513

> <Synonyms>
LMST03020513

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020513

> <Canonical_Smiles>
CCCC(O)(CCC)\C=C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28142

> <Molecular_Formula>
C32H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.375995

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0972    5.4254    0.0000 C   0  0  1  0  0  0
    6.3603    5.0000    0.0000 C   0  0
    5.6235    5.4254    0.0000 C   0  0  1  0  0  0
    5.6235    6.2762    0.0000 C   0  0
    6.3603    6.7016    0.0000 C   0  0
    6.3603    7.5893    0.0000 C   0  0
    7.0714    7.9999    0.0000 C   0  0
    7.0714    8.8208    0.0000 C   0  0
    6.3603    9.2314    0.0000 C   0  0
    7.0972    6.2762    0.0000 C   0  0
    6.3603   10.0524    0.0000 C   0  0
    7.0714   10.4629    0.0000 C   0  0
    7.7823   10.0524    0.0000 C   0  0  1  0  0  0
    7.7823    9.2314    0.0000 C   0  0  1  0  0  0
    9.2044    9.2314    0.0000 C   0  0
    9.2044   10.0524    0.0000 C   0  0
    8.4934   10.4629    0.0000 C   0  0  2  0  0  0
    7.7823   10.6887    0.0000 C   0  0
    7.7207    6.6362    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4934   11.2839    0.0000 C   0  0  2  0  0  0
    7.8081    5.0150    0.0000 O   0  0
    9.2043   11.6944    0.0000 C   0  0
    7.7825   11.6944    0.0000 C   0  0
    9.9153   12.1048    0.0000 C   0  0
   10.6254   12.5153    0.0000 C   0  0
   11.3365   12.1052    0.0000 C   0  0
   12.0472   12.5160    0.0000 C   0  0
   12.7583   12.1059    0.0000 C   0  0
   13.4693   12.5164    0.0000 C   0  0
   14.1803   12.1059    0.0000 C   0  0
   13.4693   13.3373    0.0000 C   0  0
   14.1803   12.9269    0.0000 O   0  0
   14.1803   13.7478    0.0000 C   0  0
   14.8912   12.5164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
  1 22  1  1
 21 23  1  0
 21 24  1  1
 23 25  3  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  0
 31 30  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 31 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020514

> <Synonyms>
LMST03020514

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020514

> <Canonical_Smiles>
CCC(O)(CC)CCCCC#C[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28143

> <Molecular_Formula>
C32H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.375995

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0001    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0528    0.0000 C   0  0
    7.0716   10.4634    0.0000 C   0  0
    7.7825   10.0528    0.0000 C   0  0  1  0  0  0
    7.7825    9.2318    0.0000 C   0  0  1  0  0  0
    9.2048    9.2318    0.0000 C   0  0
    9.2048   10.0528    0.0000 C   0  0
    8.4937   10.4634    0.0000 C   0  0  2  0  0  0
    7.7825   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4937   11.2844    0.0000 C   0  0  2  0  0  0
    9.2048   11.6950    0.0000 C   0  0  1  0  0  0
    7.7007   11.4970    0.0000 C   0  0
   10.0258   11.6950    0.0000 C   0  0
   10.8468   11.6950    0.0000 C   0  0
   11.6679   11.6950    0.0000 C   0  0
    7.8084    5.0150    0.0000 O   0  0
    9.2048   12.5160    0.0000 O   0  0
   12.3789   11.2844    0.0000 C   0  0
   13.0900   11.6950    0.0000 C   0  0
   13.8010   11.2844    0.0000 C   0  0
   12.3789   10.4635    0.0000 C   0  0
   13.0900   10.0529    0.0000 C   0  0
   13.0900   10.8739    0.0000 O   0  0
    9.9158   12.9265    0.0000 C   0  0
    9.9158   13.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 31 30  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020515

> <Synonyms>
LMST03020515

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020515

> <Canonical_Smiles>
CCO[C@H](C#CCC(O)(CC)CC)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28144

> <Molecular_Formula>
C32H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.37091

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0001    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0528    0.0000 C   0  0
    7.0716   10.4634    0.0000 C   0  0
    7.7826   10.0528    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2048    9.2318    0.0000 C   0  0
    9.2048   10.0528    0.0000 C   0  0
    8.4937   10.4634    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4937   11.2845    0.0000 C   0  0  2  0  0  0
    9.2048   11.6950    0.0000 C   0  0  2  0  0  0
    7.7007   11.4970    0.0000 C   0  0
   10.0258   11.6950    0.0000 C   0  0
   10.8468   11.6950    0.0000 C   0  0
   11.6679   11.6950    0.0000 C   0  0
    7.8084    5.0150    0.0000 O   0  0
    9.2048   12.5160    0.0000 O   0  0
   12.3790   11.2845    0.0000 C   0  0
   13.0900   11.6950    0.0000 C   0  0
   13.8010   11.2845    0.0000 C   0  0
   14.5120   11.6950    0.0000 C   0  0
   13.8010   10.4635    0.0000 C   0  0
   14.5120   10.8740    0.0000 O   0  0
   15.2230   11.2845    0.0000 C   0  0
   14.5121   10.0530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  1
 29 26  1  0
 30 29  1  0
 31 30  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020516

> <Synonyms>
LMST03020516

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020516

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C[C@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28145

> <Molecular_Formula>
C32H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.37091

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0001    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0528    0.0000 C   0  0
    7.0716   10.4634    0.0000 C   0  0
    7.7826   10.0528    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2048    9.2318    0.0000 C   0  0
    9.2048   10.0528    0.0000 C   0  0
    8.4937   10.4634    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4937   11.2845    0.0000 C   0  0  1  0  0  0
    9.2048   11.6950    0.0000 C   0  0  2  0  0  0
    7.7007   11.4970    0.0000 C   0  0
   10.0258   11.6950    0.0000 C   0  0
   10.8468   11.6950    0.0000 C   0  0
   11.6679   11.6950    0.0000 C   0  0
    7.8084    5.0150    0.0000 O   0  0
    9.2048   12.5160    0.0000 O   0  0
   12.3790   11.2845    0.0000 C   0  0
   13.0900   11.6950    0.0000 C   0  0
   13.8010   11.2845    0.0000 C   0  0
   14.5120   11.6950    0.0000 C   0  0
   13.8010   10.4635    0.0000 C   0  0
   14.5120   10.8740    0.0000 O   0  0
   15.2230   11.2845    0.0000 C   0  0
   14.5121   10.0530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  1
 29 26  1  0
 30 29  1  0
 31 30  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020517

> <Synonyms>
LMST03020517

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020517

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28146

> <Molecular_Formula>
C32H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.37091

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0001    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0528    0.0000 C   0  0
    7.0716   10.4634    0.0000 C   0  0
    7.7826   10.0528    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2048    9.2318    0.0000 C   0  0
    9.2048   10.0528    0.0000 C   0  0
    8.4937   10.4634    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4937   11.2845    0.0000 C   0  0  2  0  0  0
    9.2048   11.6950    0.0000 C   0  0  1  0  0  0
    7.7007   11.4970    0.0000 C   0  0
   10.0258   11.6950    0.0000 C   0  0
   10.8468   11.6950    0.0000 C   0  0
   11.6679   11.6950    0.0000 C   0  0
    7.8084    5.0150    0.0000 O   0  0
    9.2048   12.5160    0.0000 O   0  0
   12.3790   11.2845    0.0000 C   0  0
   13.0900   11.6950    0.0000 C   0  0
   13.8010   11.2845    0.0000 C   0  0
   14.5120   11.6950    0.0000 C   0  0
   13.8010   10.4635    0.0000 C   0  0
   14.5120   10.8740    0.0000 O   0  0
   15.2230   11.2845    0.0000 C   0  0
   14.5121   10.0530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  1
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 31 30  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020518

> <Synonyms>
LMST03020518

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020518

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C[C@@H](O)[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28147

> <Molecular_Formula>
C32H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.37091

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.0974    5.4255    0.0000 C   0  0  1  0  0  0
    6.3605    5.0000    0.0000 C   0  0
    5.6236    5.4255    0.0000 C   0  0  1  0  0  0
    5.6236    6.2764    0.0000 C   0  0
    6.3605    6.7018    0.0000 C   0  0
    6.3605    7.5895    0.0000 C   0  0
    7.0716    8.0001    0.0000 C   0  0
    7.0716    8.8212    0.0000 C   0  0
    6.3605    9.2318    0.0000 C   0  0
    7.0974    6.2764    0.0000 C   0  0
    6.3605   10.0528    0.0000 C   0  0
    7.0716   10.4634    0.0000 C   0  0
    7.7826   10.0528    0.0000 C   0  0  1  0  0  0
    7.7826    9.2318    0.0000 C   0  0  1  0  0  0
    9.2048    9.2318    0.0000 C   0  0
    9.2048   10.0528    0.0000 C   0  0
    8.4937   10.4634    0.0000 C   0  0  2  0  0  0
    7.7826   10.6892    0.0000 C   0  0
    7.7210    6.6364    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4937   11.2845    0.0000 C   0  0  1  0  0  0
    9.2048   11.6950    0.0000 C   0  0  1  0  0  0
    7.7007   11.4970    0.0000 C   0  0
   10.0258   11.6950    0.0000 C   0  0
   10.8468   11.6950    0.0000 C   0  0
   11.6679   11.6950    0.0000 C   0  0
    7.8084    5.0150    0.0000 O   0  0
    9.2048   12.5160    0.0000 O   0  0
   12.3790   11.2845    0.0000 C   0  0
   13.0900   11.6950    0.0000 C   0  0
   13.8010   11.2845    0.0000 C   0  0
   14.5120   11.6950    0.0000 C   0  0
   13.8010   10.4635    0.0000 C   0  0
   14.5120   10.8740    0.0000 O   0  0
   15.2230   11.2845    0.0000 C   0  0
   14.5121   10.0530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
  1 27  1  1
 22 28  1  6
 29 26  1  0
 30 29  1  0
 31 30  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020519

> <Synonyms>
LMST03020519

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020519

> <Canonical_Smiles>
CCC(O)(CC)CCCC#C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28148

> <Molecular_Formula>
C32H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.37091

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1713    6.6466    0.0000 C   0  0  1  0  0  0
    6.4389    6.2239    0.0000 C   0  0  1  0  0  0
    5.7066    6.6466    0.0000 C   0  0  1  0  0  0
    5.7066    7.4923    0.0000 C   0  0
    6.4389    7.9151    0.0000 C   0  0
    6.4389    8.7973    0.0000 C   0  0
    7.1456    9.2054    0.0000 C   0  0
    7.1456   10.0213    0.0000 C   0  0
    6.4389   10.4293    0.0000 C   0  0
    7.1713    7.4923    0.0000 C   0  0
    6.4389   11.2453    0.0000 C   0  0
    7.1456   11.6534    0.0000 C   0  0
    7.8522   11.2453    0.0000 C   0  0  1  0  0  0
    7.8522   10.4293    0.0000 C   0  0  1  0  0  0
    9.2656   10.4293    0.0000 C   0  0
    9.2656   11.2453    0.0000 C   0  0
    8.5590   11.6534    0.0000 C   0  0  2  0  0  0
    7.8522   11.8778    0.0000 C   0  0
    8.5590   12.4693    0.0000 C   0  0  1  0  0  0
    9.2656   12.8773    0.0000 C   0  0
    9.9722   12.4693    0.0000 C   0  0
   10.6788   12.8773    0.0000 C   0  0
   11.3855   12.4693    0.0000 C   0  0
   12.0921   12.8773    0.0000 C   0  0
   11.3855   11.6534    0.0000 C   0  0
    7.7708   12.6805    0.0000 C   0  0
    7.8779    7.9003    0.0000 C   0  0
    5.0000    6.2387    0.0000 O   0  0
    7.8778    6.2387    0.0000 O   0  0
   12.0921   12.0613    0.0000 O   0  0
    6.4389    5.4080    0.0000 C   0  0
    7.1455    5.0000    0.0000 C   0  0
    7.8521    5.4080    0.0000 C   0  0
    8.5588    5.0000    0.0000 C   0  0
    9.2654    5.4080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020520

> <Synonyms>
LMST03020520

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020520

> <Canonical_Smiles>
CCCCC[C@@H]1[C@H](O)C\C(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)\C(=C)[C@H]1O

> <MMDid>
28149

> <Molecular_Formula>
C32H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.407295

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2685    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6535    0.0000 C   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8779    5.0149    0.0000 O   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0615    0.0000 O   0  0
   12.7987   12.8774    0.0000 C   0  0
   12.7987   13.6934    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
   14.2119   11.2456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 32 30  1  0
 33 32  1  0
 29 34  1  0
 34 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020521

> <Synonyms>
LMST03020521

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020521

> <Canonical_Smiles>
CCCC(O)(CCC)CCCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28150

> <Molecular_Formula>
C32H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.407295

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1719    6.6471    0.0000 C   0  0  2  0  0  0
    6.4393    6.2242    0.0000 C   0  0  1  0  0  0
    5.7068    6.6471    0.0000 C   0  0  1  0  0  0
    5.7068    7.4930    0.0000 C   0  0
    6.4393    7.9159    0.0000 C   0  0
    6.4393    8.7983    0.0000 C   0  0
    7.1462    9.2065    0.0000 C   0  0
    7.1462   10.0227    0.0000 C   0  0
    6.4393   10.4308    0.0000 C   0  0
    7.1719    7.4930    0.0000 C   0  0
    6.4393   11.2470    0.0000 C   0  0
    7.1462   11.6552    0.0000 C   0  0
    7.8530   11.2470    0.0000 C   0  0  1  0  0  0
    7.8530   10.4308    0.0000 C   0  0  1  0  0  0
    9.2668   10.4308    0.0000 C   0  0
    9.2668   11.2470    0.0000 C   0  0
    8.5599   11.6552    0.0000 C   0  0  2  0  0  0
    7.8530   11.8796    0.0000 C   0  0
    8.5599   12.4713    0.0000 C   0  0  1  0  0  0
    9.2667   12.8794    0.0000 C   0  0
    9.9736   12.4713    0.0000 C   0  0
   10.6804   12.8794    0.0000 C   0  0
   11.3872   12.4713    0.0000 C   0  0
   12.0940   12.8794    0.0000 C   0  0
   11.3872   11.6552    0.0000 C   0  0
    7.7716   12.6826    0.0000 C   0  0
    7.8787    7.9010    0.0000 C   0  0
    5.0000    6.2391    0.0000 O   0  0
    7.8786    6.2391    0.0000 O   0  0
    6.4393    5.4081    0.0000 O   0  0
    7.1461    5.0000    0.0000 C   0  0
    7.8529    5.4081    0.0000 C   0  0
    8.5597    5.0000    0.0000 C   0  0
    9.2665    5.4081    0.0000 C   0  0
    9.9733    5.0000    0.0000 C   0  0
   10.6802    5.4081    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  6
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020522

> <Synonyms>
LMST03020522

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020522

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCCCO)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28151

> <Molecular_Formula>
C32H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.40221

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1719    6.6471    0.0000 C   0  0  2  0  0  0
    6.4393    6.2242    0.0000 C   0  0  1  0  0  0
    5.7068    6.6471    0.0000 C   0  0  1  0  0  0
    5.7068    7.4930    0.0000 C   0  0
    6.4393    7.9159    0.0000 C   0  0
    6.4393    8.7983    0.0000 C   0  0
    7.1462    9.2065    0.0000 C   0  0
    7.1462   10.0227    0.0000 C   0  0
    6.4393   10.4308    0.0000 C   0  0
    7.1719    7.4930    0.0000 C   0  0
    6.4393   11.2470    0.0000 C   0  0
    7.1462   11.6552    0.0000 C   0  0
    7.8530   11.2470    0.0000 C   0  0  1  0  0  0
    7.8530   10.4308    0.0000 C   0  0  1  0  0  0
    9.2668   10.4308    0.0000 C   0  0
    9.2668   11.2470    0.0000 C   0  0
    8.5599   11.6552    0.0000 C   0  0  2  0  0  0
    7.8530   11.8796    0.0000 C   0  0
    8.5599   12.4713    0.0000 C   0  0  1  0  0  0
    9.2667   12.8794    0.0000 C   0  0
    9.9736   12.4713    0.0000 C   0  0
   10.6804   12.8794    0.0000 C   0  0
   11.3872   12.4713    0.0000 C   0  0
   12.0940   12.8794    0.0000 C   0  0
   11.3872   11.6552    0.0000 C   0  0
    7.7716   12.6826    0.0000 C   0  0
    7.8787    7.9010    0.0000 C   0  0
    5.0000    6.2391    0.0000 O   0  0
    7.8786    6.2391    0.0000 O   0  0
    6.4393    5.4081    0.0000 C   0  0
    7.1461    5.0000    0.0000 C   0  0
    7.8529    5.4081    0.0000 C   0  0
    8.5597    5.0000    0.0000 C   0  0
    9.2665    5.4081    0.0000 C   0  0
    9.9733    5.0000    0.0000 O   0  0
   12.0940   12.0632    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  6
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 23 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020523

> <Synonyms>
LMST03020523

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020523

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](CCCCCO)[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28152

> <Molecular_Formula>
C32H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.40221

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1713    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2055    0.0000 C   0  0
    7.1713    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4295    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2055    0.0000 C   0  0  1  0  0  0
    9.2656    9.2055    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5590   10.4295    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5590   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6534    0.0000 C   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6534    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6534    0.0000 C   0  0
   11.3854   10.4295    0.0000 C   0  0
    8.5590   12.0614    0.0000 C   0  0
    7.7708   11.4567    0.0000 O   0  0
    7.8779    6.6764    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    5.0149    0.0000 O   0  0
   12.0921   10.8375    0.0000 O   0  0
    7.5597   12.2448    0.0000 C   0  0
   12.7987   11.2455    0.0000 C   0  0
   12.0921   10.0215    0.0000 C   0  0
   12.0921    9.2056    0.0000 C   0  0
   13.5054   11.6534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 19 27  1  1
 10 28  2  0
  3 29  1  6
  1 30  1  1
 23 31  1  0
 27 32  1  0
 24 33  1  0
 25 34  1  0
 34 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020524

> <Synonyms>
LMST03020524

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020524

> <Canonical_Smiles>
CCCC(O)(CCC)CCC[C@](C)(OC)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28153

> <Molecular_Formula>
C32H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.40221

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1713    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5735    0.0000 C   0  0
    7.1457    7.9816    0.0000 C   0  0
    7.1457    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1713    6.2685    0.0000 C   0  0
    6.4389   10.0216    0.0000 C   0  0
    7.1457   10.4296    0.0000 C   0  0
    7.8522   10.0216    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2657    9.2056    0.0000 C   0  0
    9.2657   10.0216    0.0000 C   0  0
    8.5590   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6540    0.0000 C   0  0
    8.5590   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6535    0.0000 C   0  0
    9.9723   11.2455    0.0000 C   0  0
   10.6789   11.6535    0.0000 C   0  0
   11.3855   11.2455    0.0000 C   0  0
   12.0922   11.6535    0.0000 C   0  0
    8.5590   12.0615    0.0000 C   0  0
    7.7709   11.4568    0.0000 O   0  0
    7.8779    6.6764    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8779    5.0149    0.0000 O   0  0
    7.5597   12.2449    0.0000 C   0  0
    6.7716   12.4560    0.0000 C   0  0
   12.7988   11.2456    0.0000 C   0  0
   12.0922   12.4694    0.0000 C   0  0
   12.7988   12.0615    0.0000 O   0  0
   13.5054   11.6535    0.0000 C   0  0
   12.7988   12.8774    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
 19 26  1  1
 10 27  2  0
  3 28  1  6
  1 29  1  1
 26 30  1  0
 30 31  1  0
 24 32  1  0
 24 33  1  0
 24 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020525

> <Synonyms>
LMST03020525

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020525

> <Canonical_Smiles>
CCO[C@@](C)(CCCCC(O)(CC)CC)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28154

> <Molecular_Formula>
C32H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.40221

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1718    5.4229    0.0000 C   0  0  1  0  0  0
    6.4393    5.0000    0.0000 C   0  0
    5.7067    5.4229    0.0000 C   0  0  1  0  0  0
    5.7067    6.2688    0.0000 C   0  0
    6.4393    6.6917    0.0000 C   0  0
    6.4393    7.5741    0.0000 C   0  0
    7.1462    7.9823    0.0000 C   0  0
    7.1462    8.7985    0.0000 C   0  0
    6.4393    9.2067    0.0000 C   0  0
    7.1718    6.2688    0.0000 C   0  0
    6.4393   10.0229    0.0000 C   0  0
    7.1462   10.4310    0.0000 C   0  0
    7.8530   10.0229    0.0000 C   0  0  1  0  0  0
    7.8530    9.2067    0.0000 C   0  0  1  0  0  0
    9.2668    9.2067    0.0000 C   0  0
    9.2668   10.0229    0.0000 C   0  0
    8.5599   10.4310    0.0000 C   0  0  2  0  0  0
    7.8530   10.6555    0.0000 C   0  0
    8.5599   11.2472    0.0000 C   0  0  2  0  0  0
    9.2667   11.6553    0.0000 C   0  0
    9.9736   11.2472    0.0000 O   0  0
   10.6804   11.6553    0.0000 C   0  0
   11.3872   11.2472    0.0000 C   0  0
   12.0940   11.6553    0.0000 C   0  0
    7.7715   11.4585    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8786    6.6768    0.0000 C   0  0
    7.8786    5.0149    0.0000 O   0  0
   12.8008   11.2472    0.0000 C   0  0
   12.8008   10.4311    0.0000 C   0  0
   13.5076   11.6553    0.0000 C   0  0
   13.5076   10.8392    0.0000 O   0  0
   14.2144   11.2472    0.0000 C   0  0
   13.5076   10.0231    0.0000 C   0  0
   13.5076    9.2069    0.0000 C   0  0
   14.9211   11.6553    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  1
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020526

> <Synonyms>
LMST03020526

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020526

> <Canonical_Smiles>
CCCC(O)(CCC)CCCOC[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28155

> <Molecular_Formula>
C32H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.40221

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    7.1724    6.6475    0.0000 C   0  0  1  0  0  0
    6.4397    6.2245    0.0000 C   0  0  1  0  0  0
    5.7070    6.6475    0.0000 C   0  0  1  0  0  0
    5.7070    7.4936    0.0000 C   0  0
    6.4397    7.9166    0.0000 C   0  0
    6.4397    8.7993    0.0000 C   0  0
    7.1468    9.2076    0.0000 C   0  0
    7.1468   10.0239    0.0000 C   0  0
    6.4397   10.4322    0.0000 C   0  0
    7.1724    7.4936    0.0000 C   0  0
    6.4397   11.2485    0.0000 C   0  0
    7.1468   11.6569    0.0000 C   0  0
    7.8537   11.2485    0.0000 C   0  0  1  0  0  0
    7.8537   10.4322    0.0000 C   0  0  1  0  0  0
    9.2679   10.4322    0.0000 C   0  0
    9.2679   11.2485    0.0000 C   0  0
    8.5608   11.6569    0.0000 C   0  0  2  0  0  0
    7.8537   11.8814    0.0000 C   0  0
    8.5608   12.4732    0.0000 C   0  0  1  0  0  0
    9.2678   12.8814    0.0000 C   0  0
    9.9748   12.4732    0.0000 C   0  0
   10.6818   12.8814    0.0000 C   0  0
   11.3888   12.4732    0.0000 C   0  0
   12.0958   12.8814    0.0000 C   0  0
   11.3888   11.6569    0.0000 C   0  0
    7.7723   12.6845    0.0000 C   0  0
    7.8794    7.9018    0.0000 C   0  0
    5.0000    6.2394    0.0000 O   0  0
    7.8793    6.2394    0.0000 O   0  0
    6.4397    5.4082    0.0000 O   0  0
    7.1466    5.0000    0.0000 C   0  0
    7.8536    5.4082    0.0000 C   0  0
    8.5607    5.0000    0.0000 C   0  0
    9.2676    5.4082    0.0000 C   0  0
    9.9746    5.0000    0.0000 C   0  0
   10.6816    5.4082    0.0000 O   0  0
   12.0958   12.0650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
  2 30  1  6
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 23 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020527

> <Synonyms>
LMST03020527

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020527

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](OCCCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28156

> <Molecular_Formula>
C32H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.397125

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    7.8537    5.4231    0.0000 C   0  0  1  0  0  0
    7.1209    5.0000    0.0000 C   0  0
    6.3883    5.4231    0.0000 C   0  0  1  0  0  0
    6.3883    6.2691    0.0000 C   0  0
    7.1209    6.6921    0.0000 C   0  0
    7.1209    7.5748    0.0000 C   0  0
    7.8281    7.9831    0.0000 C   0  0
    7.8281    8.7995    0.0000 C   0  0
    7.1209    9.2078    0.0000 C   0  0
    7.8537    6.2691    0.0000 C   0  0
    7.1209   10.0241    0.0000 C   0  0  1  0  0  0
    7.8281   10.4324    0.0000 C   0  0
    8.5350   10.0241    0.0000 C   0  0  1  0  0  0
    8.5350    9.2078    0.0000 C   0  0  1  0  0  0
    9.9491    9.2078    0.0000 C   0  0
    9.9491   10.0241    0.0000 C   0  0
    9.2421   10.4324    0.0000 C   0  0  2  0  0  0
    8.5350   10.6569    0.0000 C   0  0
    9.2421   11.2487    0.0000 C   0  0  1  0  0  0
    9.9491   11.6569    0.0000 C   0  0
   10.6561   11.2487    0.0000 C   0  0
   11.3631   11.6569    0.0000 C   0  0
   12.0701   11.2487    0.0000 C   0  0
   12.7771   11.6569    0.0000 C   0  0
   12.0701   10.4324    0.0000 C   0  0
    8.4535   11.4601    0.0000 C   0  0
    8.5607    6.6773    0.0000 C   0  0
    5.6813    5.0149    0.0000 O   0  0
    8.5606    5.0149    0.0000 O   0  0
   12.7771   10.8406    0.0000 O   0  0
    6.4140   10.4323    0.0000 C   0  0
    6.4140   11.2486    0.0000 C   0  0
    5.7070   11.6568    0.0000 C   0  0
    5.0000   11.2486    0.0000 C   0  0
    5.0000   10.4323    0.0000 C   0  0
    5.7070   10.0241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020528

> <Synonyms>
LMST03020528

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020528

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C[C@]12C)c4ccccc4

> <MMDid>
28157

> <Molecular_Formula>
C33H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.360345

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    7.8537    5.4231    0.0000 C   0  0  1  0  0  0
    7.1209    5.0000    0.0000 C   0  0
    6.3883    5.4231    0.0000 C   0  0  1  0  0  0
    6.3883    6.2691    0.0000 C   0  0
    7.1209    6.6921    0.0000 C   0  0
    7.1209    7.5748    0.0000 C   0  0
    7.8281    7.9831    0.0000 C   0  0
    7.8281    8.7995    0.0000 C   0  0
    7.1209    9.2078    0.0000 C   0  0
    7.8537    6.2691    0.0000 C   0  0
    7.1209   10.0241    0.0000 C   0  0  2  0  0  0
    7.8281   10.4324    0.0000 C   0  0
    8.5350   10.0241    0.0000 C   0  0  1  0  0  0
    8.5350    9.2078    0.0000 C   0  0  1  0  0  0
    9.9491    9.2078    0.0000 C   0  0
    9.9491   10.0241    0.0000 C   0  0
    9.2421   10.4324    0.0000 C   0  0  2  0  0  0
    8.5350   10.6569    0.0000 C   0  0
    9.2421   11.2487    0.0000 C   0  0  1  0  0  0
    9.9491   11.6569    0.0000 C   0  0
   10.6561   11.2487    0.0000 C   0  0
   11.3631   11.6569    0.0000 C   0  0
   12.0701   11.2487    0.0000 C   0  0
   12.7771   11.6569    0.0000 C   0  0
   12.0701   10.4324    0.0000 C   0  0
    8.4535   11.4601    0.0000 C   0  0
    8.5607    6.6773    0.0000 C   0  0
    5.6813    5.0149    0.0000 O   0  0
    8.5606    5.0149    0.0000 O   0  0
   12.7771   10.8406    0.0000 O   0  0
    6.4140   10.4323    0.0000 C   0  0
    6.4140   11.2486    0.0000 C   0  0
    5.7070   11.6568    0.0000 C   0  0
    5.0000   11.2486    0.0000 C   0  0
    5.0000   10.4323    0.0000 C   0  0
    5.7070   10.0241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 11 31  1  1
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020529

> <Synonyms>
LMST03020529

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020529

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](C[C@]12C)c4ccccc4

> <MMDid>
28158

> <Molecular_Formula>
C33H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.360345

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1719    5.4229    0.0000 C   0  0  1  0  0  0
    6.4393    5.0000    0.0000 C   0  0
    5.7068    5.4229    0.0000 C   0  0  1  0  0  0
    5.7068    6.2688    0.0000 C   0  0
    6.4393    6.6917    0.0000 C   0  0
    6.4393    7.5741    0.0000 C   0  0
    7.1462    7.9823    0.0000 C   0  0
    7.1462    8.7985    0.0000 C   0  0
    6.4393    9.2067    0.0000 C   0  0
    7.1719    6.2688    0.0000 C   0  0
    6.4393   10.0229    0.0000 C   0  0
    7.1462   10.4310    0.0000 C   0  0
    7.8530   10.0229    0.0000 C   0  0  1  0  0  0
    7.8530    9.2067    0.0000 C   0  0  1  0  0  0
    9.2668    9.2067    0.0000 C   0  0
    9.2668   10.0229    0.0000 C   0  0
    8.5599   10.4310    0.0000 C   0  0  2  0  0  0
    7.8530   10.6554    0.0000 C   0  0
    8.5599   11.2472    0.0000 C   0  0  1  0  0  0
    9.2667   11.6553    0.0000 C   0  0
    9.9736   11.2472    0.0000 C   0  0
   10.6804   11.6553    0.0000 C   0  0
   11.3872   11.2472    0.0000 C   0  0
   12.0941   11.6553    0.0000 C   0  0
   11.3872   10.4310    0.0000 C   0  0
    7.7716   11.4584    0.0000 C   0  0
    7.8787    6.6769    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8786    5.0149    0.0000 O   0  0
   12.0941   10.8391    0.0000 O   0  0
   12.8009   11.2472    0.0000 C   0  0
   12.0941   10.0229    0.0000 C   0  0
   12.0941    9.2068    0.0000 C   0  0
   12.8008    8.7988    0.0000 C   0  0
   13.5077   11.6553    0.0000 C   0  0
   14.2144   11.2472    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 31 24  1  0
 32 25  1  0
 32 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020531

> <Synonyms>
LMST03020531

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020531

> <Canonical_Smiles>
CCCCC(O)(CCCC)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28159

> <Molecular_Formula>
C33H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.422945

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1719    5.4230    0.0000 C   0  0  1  0  0  0
    6.4393    5.0000    0.0000 C   0  0
    5.7068    5.4230    0.0000 C   0  0  1  0  0  0
    5.7068    6.2688    0.0000 C   0  0
    6.4393    6.6917    0.0000 C   0  0
    6.4393    7.5741    0.0000 C   0  0
    7.1462    7.9823    0.0000 C   0  0
    7.1462    8.7985    0.0000 C   0  0
    6.4393    9.2067    0.0000 C   0  0
    7.1719    6.2688    0.0000 C   0  0
    6.4393   10.0229    0.0000 C   0  0
    7.1462   10.4310    0.0000 C   0  0
    7.8530   10.0229    0.0000 C   0  0  1  0  0  0
    7.8530    9.2067    0.0000 C   0  0  1  0  0  0
    9.2668    9.2067    0.0000 C   0  0
    9.2668   10.0229    0.0000 C   0  0
    8.5600   10.4310    0.0000 C   0  0  2  0  0  0
    7.8530   10.6555    0.0000 C   0  0
    8.5600   11.2472    0.0000 C   0  0  1  0  0  0
    9.2668   11.6553    0.0000 C   0  0
    9.9736   11.2472    0.0000 C   0  0
   10.6804   11.6553    0.0000 C   0  0
   11.3872   11.2472    0.0000 C   0  0
   12.0941   11.6553    0.0000 C   0  0
   11.3872   10.4310    0.0000 C   0  0
    7.7716   11.4585    0.0000 C   0  0
    7.8787    6.6769    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8786    5.0149    0.0000 O   0  0
   12.0941   10.8391    0.0000 O   0  0
   12.0941   12.4714    0.0000 C   0  0
   12.8008   11.2473    0.0000 C   0  0
   12.8008   12.0634    0.0000 C   0  0
   10.6805   10.0230    0.0000 C   0  0
   12.0940   10.0230    0.0000 C   0  0
   11.3872    9.6149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 24 31  1  0
 24 32  1  0
 24 33  1  0
 25 34  1  0
 25 35  1  0
 25 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020532

> <Synonyms>
LMST03020532

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020532

> <Canonical_Smiles>
C[C@H](CCCC(O)(C(C)(C)C)C(C)(C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28160

> <Molecular_Formula>
C33H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.422945

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    7.1718    5.4229    0.0000 C   0  0  1  0  0  0
    6.4393    5.0000    0.0000 C   0  0
    5.7067    5.4229    0.0000 C   0  0  1  0  0  0
    5.7067    6.2688    0.0000 C   0  0
    6.4393    6.6917    0.0000 C   0  0
    6.4393    7.5741    0.0000 C   0  0
    7.1462    7.9823    0.0000 C   0  0
    7.1462    8.7985    0.0000 C   0  0
    6.4393    9.2067    0.0000 C   0  0
    7.1718    6.2688    0.0000 C   0  0
    6.4393   10.0229    0.0000 C   0  0
    7.1462   10.4310    0.0000 C   0  0
    7.8530   10.0229    0.0000 C   0  0  1  0  0  0
    7.8530    9.2067    0.0000 C   0  0  1  0  0  0
    9.2668    9.2067    0.0000 C   0  0
    9.2668   10.0229    0.0000 C   0  0
    8.5599   10.4310    0.0000 C   0  0  2  0  0  0
    7.8530   10.6555    0.0000 C   0  0
    8.5599   11.2472    0.0000 C   0  0  1  0  0  0
    9.2667   11.6553    0.0000 C   0  0
    9.9736   11.2472    0.0000 C   0  0
   10.6804   11.6553    0.0000 C   0  0
   11.3872   11.2472    0.0000 C   0  0
   12.0940   11.6553    0.0000 C   0  0
    7.7715   11.4585    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8786    6.6768    0.0000 C   0  0
    7.8786    5.0149    0.0000 O   0  0
   12.8008   11.2472    0.0000 C   0  0
   12.8008   10.4311    0.0000 C   0  0
   13.5076   11.6553    0.0000 C   0  0
   13.5076   10.8392    0.0000 O   0  0
   14.2144   11.2472    0.0000 C   0  0
   13.5076   10.0231    0.0000 C   0  0
   13.5076    9.2069    0.0000 C   0  0
   14.9211   11.6553    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020533

> <Synonyms>
LMST03020533

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020533

> <Canonical_Smiles>
CCCC(O)(CCC)CCCCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28161

> <Molecular_Formula>
C33H56O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.422945

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    7.1724    6.6475    0.0000 C   0  0  1  0  0  0
    6.4397    6.2245    0.0000 C   0  0  1  0  0  0
    5.7070    6.6475    0.0000 C   0  0  1  0  0  0
    5.7070    7.4936    0.0000 C   0  0
    6.4397    7.9166    0.0000 C   0  0
    6.4397    8.7993    0.0000 C   0  0
    7.1468    9.2076    0.0000 C   0  0
    7.1468   10.0239    0.0000 C   0  0
    6.4397   10.4322    0.0000 C   0  0
    7.1724    7.4936    0.0000 C   0  0
    6.4397   11.2485    0.0000 C   0  0
    7.1468   11.6569    0.0000 C   0  0
    7.8537   11.2485    0.0000 C   0  0  1  0  0  0
    7.8537   10.4322    0.0000 C   0  0  1  0  0  0
    9.2679   10.4322    0.0000 C   0  0
    9.2679   11.2485    0.0000 C   0  0
    8.5608   11.6569    0.0000 C   0  0  2  0  0  0
    7.8537   11.8814    0.0000 C   0  0
    8.5608   12.4732    0.0000 C   0  0  1  0  0  0
    9.2678   12.8814    0.0000 C   0  0
    9.9748   12.4732    0.0000 C   0  0
   10.6818   12.8814    0.0000 C   0  0
   11.3888   12.4732    0.0000 C   0  0
   12.0958   12.8814    0.0000 C   0  0
   11.3888   11.6569    0.0000 C   0  0
    7.7723   12.6845    0.0000 C   0  0
    7.8794    7.9018    0.0000 C   0  0
    5.0000    6.2394    0.0000 O   0  0
    7.8793    6.2394    0.0000 O   0  0
   12.0958   12.0650    0.0000 O   0  0
    6.4397    5.4082    0.0000 C   0  0
    7.1466    5.0000    0.0000 C   0  0
    7.8536    5.4082    0.0000 C   0  0
    8.5607    5.0000    0.0000 C   0  0
    9.2676    5.4082    0.0000 C   0  0
    9.9746    5.0000    0.0000 C   0  0
   10.6816    5.4082    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020534

> <Synonyms>
LMST03020534

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020534

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](CCCCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28162

> <Molecular_Formula>
C33H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.41786

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    8.5624    5.4233    0.0000 C   0  0  1  0  0  0
    7.8293    5.0000    0.0000 C   0  0
    7.0963    5.4233    0.0000 C   0  0  1  0  0  0
    7.0963    6.2697    0.0000 C   0  0
    7.8293    6.6929    0.0000 C   0  0
    7.8293    7.5760    0.0000 C   0  0
    8.5368    7.9845    0.0000 C   0  0
    8.5368    8.8012    0.0000 C   0  0
    7.8293    9.2097    0.0000 C   0  0
    8.5624    6.2697    0.0000 C   0  0
    7.8293   10.0265    0.0000 C   0  0
    8.5368   10.4349    0.0000 C   0  0
    9.2440   10.0265    0.0000 C   0  0  1  0  0  0
    9.2440    9.2097    0.0000 C   0  0  1  0  0  0
   10.6588    9.2097    0.0000 C   0  0
   10.6588   10.0265    0.0000 C   0  0
    9.9515   10.4349    0.0000 C   0  0  2  0  0  0
    9.2440   10.6595    0.0000 C   0  0
    9.9515   11.2517    0.0000 C   0  0  1  0  0  0
   10.6588   11.6601    0.0000 C   0  0
   11.3662   11.2517    0.0000 C   0  0
   12.0735   11.6601    0.0000 C   0  0
   12.7808   11.2517    0.0000 C   0  0
   13.4881   11.6601    0.0000 C   0  0
   12.7808   10.4349    0.0000 C   0  0
    9.1626   11.4631    0.0000 C   0  0
    9.2698    6.6781    0.0000 C   0  0
    6.3890    5.0149    0.0000 O   0  0
    9.2697    5.0149    0.0000 O   0  0
   13.4881   10.8433    0.0000 O   0  0
    7.1220   10.4349    0.0000 C   0  0
    7.1220   11.2516    0.0000 C   0  0
    6.4147   11.6600    0.0000 C   0  0
    5.7073   11.2516    0.0000 C   0  0
    5.7073   10.4349    0.0000 C   0  0
    6.4147   10.0265    0.0000 C   0  0
    5.0000   11.6600    0.0000 C   0  0
    5.0000   12.4768    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 11 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020535

> <Synonyms>
LMST03020535

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020535

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C=C(C[C@]12C)c4ccc(CO)cc4

> <MMDid>
28163

> <Molecular_Formula>
C34H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.35526

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    9.1117    5.4291    0.0000 C   0  0  1  0  0  0
    8.3685    5.0000    0.0000 C   0  0
    7.6255    5.4291    0.0000 C   0  0
    7.6255    6.2871    0.0000 C   0  0
    8.3685    6.7161    0.0000 C   0  0
    9.0650    7.9633    0.0000 C   0  0
    9.0650    8.7913    0.0000 C   0  0
    8.3478    9.2054    0.0000 C   0  0
    9.1117    6.2871    0.0000 C   0  0
    8.3478   10.0334    0.0000 C   0  0
    9.0650   10.4474    0.0000 C   0  0
    9.7820   10.0334    0.0000 C   0  0  1  0  0  0
    9.7820    9.2054    0.0000 C   0  0  1  0  0  0
   11.2162    9.2054    0.0000 C   0  0
   11.2162   10.0334    0.0000 C   0  0
   10.4991   10.4474    0.0000 C   0  0  2  0  0  0
    9.7820   10.6751    0.0000 C   0  0
   10.4991   11.2754    0.0000 C   0  0  1  0  0  0
   11.2162   11.6893    0.0000 C   0  0
    9.6994   11.4897    0.0000 C   0  0
   11.9332   11.2754    0.0000 C   0  0
   12.6502   11.6893    0.0000 C   0  0
   13.3673   11.2754    0.0000 C   0  0
   14.0843   11.6893    0.0000 C   0  0
   13.3673   10.4475    0.0000 C   0  0
    9.8287    5.0151    0.0000 O   0  0
    8.3685    7.5441    0.0000 C   0  0  1  0  0  0
    7.6515    7.9581    0.0000 N   0  0
    6.9345    7.5441    0.0000 N   0  0
    6.9345    6.7161    0.0000 C   0  0
    7.4793    8.7679    0.0000 C   0  0
    6.6559    8.8545    0.0000 N   0  0
    6.3192    8.0981    0.0000 C   0  0
    6.2419    9.5715    0.0000 C   0  0
    6.6559   10.2885    0.0000 C   0  0
    6.2419   11.0056    0.0000 C   0  0
    5.4140   11.0056    0.0000 C   0  0
    5.0000   10.2885    0.0000 C   0  0
    5.4140    9.5715    0.0000 C   0  0
    7.9919    9.1348    0.0000 O   0  0
    5.7370    7.9260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  6
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 31 40  2  0
 33 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020536

> <Synonyms>
LMST03020536

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020536

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@H]3N4N(CC5=C3C[C@@H](O)CC5)C(=O)N(C4=O)c6ccccc6)\CCC[C@]12C

> <MMDid>
28164

> <Molecular_Formula>
C35H49N3O3

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.377392

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    9.1117    5.4291    0.0000 C   0  0  1  0  0  0
    8.3685    5.0000    0.0000 C   0  0
    7.6255    5.4291    0.0000 C   0  0
    7.6255    6.2871    0.0000 C   0  0
    8.3685    6.7161    0.0000 C   0  0
    9.0650    7.9633    0.0000 C   0  0
    9.0650    8.7913    0.0000 C   0  0
    8.3478    9.2054    0.0000 C   0  0
    9.1117    6.2871    0.0000 C   0  0
    8.3478   10.0334    0.0000 C   0  0
    9.0650   10.4474    0.0000 C   0  0
    9.7820   10.0334    0.0000 C   0  0  1  0  0  0
    9.7820    9.2054    0.0000 C   0  0  1  0  0  0
   11.2162    9.2054    0.0000 C   0  0
   11.2162   10.0334    0.0000 C   0  0
   10.4991   10.4474    0.0000 C   0  0  2  0  0  0
    9.7820   10.6751    0.0000 C   0  0
   10.4991   11.2754    0.0000 C   0  0  1  0  0  0
   11.2162   11.6893    0.0000 C   0  0
    9.6994   11.4897    0.0000 C   0  0
   11.9332   11.2754    0.0000 C   0  0
   12.6502   11.6893    0.0000 C   0  0
   13.3673   11.2754    0.0000 C   0  0
   14.0843   11.6893    0.0000 C   0  0
   13.3673   10.4475    0.0000 C   0  0
    9.8287    5.0151    0.0000 O   0  0
    8.3685    7.5441    0.0000 C   0  0  2  0  0  0
    7.6515    7.9581    0.0000 N   0  0
    6.9345    7.5441    0.0000 N   0  0
    6.9345    6.7161    0.0000 C   0  0
    7.4793    8.7679    0.0000 C   0  0
    6.6559    8.8545    0.0000 N   0  0
    6.3192    8.0981    0.0000 C   0  0
    6.2419    9.5715    0.0000 C   0  0
    6.6559   10.2885    0.0000 C   0  0
    6.2419   11.0056    0.0000 C   0  0
    5.4140   11.0056    0.0000 C   0  0
    5.0000   10.2885    0.0000 C   0  0
    5.4140    9.5715    0.0000 C   0  0
    7.9919    9.1348    0.0000 O   0  0
    5.7370    7.9260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 31 40  2  0
 33 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020537

> <Synonyms>
LMST03020537

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020537

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\[C@@H]3N4N(CC5=C3C[C@@H](O)CC5)C(=O)N(C4=O)c6ccccc6)\CCC[C@]12C

> <MMDid>
28165

> <Molecular_Formula>
C35H49N3O3

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.377392

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    9.2706    5.4234    0.0000 C   0  0  1  0  0  0
    8.5374    5.0000    0.0000 C   0  0
    7.8042    5.4234    0.0000 C   0  0  1  0  0  0
    7.8042    6.2700    0.0000 C   0  0
    8.5374    6.6933    0.0000 C   0  0
    8.5374    7.5766    0.0000 C   0  0
    9.2450    7.9852    0.0000 C   0  0
    9.2450    8.8021    0.0000 C   0  0
    8.5374    9.2107    0.0000 C   0  0
    9.2706    6.2700    0.0000 C   0  0
    8.5374   10.0276    0.0000 C   0  0  1  0  0  0
    9.2450   10.4362    0.0000 C   0  0
    9.9524   10.0276    0.0000 C   0  0  1  0  0  0
    9.9524    9.2107    0.0000 C   0  0  1  0  0  0
   11.3675    9.2107    0.0000 C   0  0
   11.3675   10.0276    0.0000 C   0  0
   10.6600   10.4362    0.0000 C   0  0  2  0  0  0
    9.9524   10.6608    0.0000 C   0  0
   10.6600   11.2531    0.0000 C   0  0  1  0  0  0
   11.3675   11.6616    0.0000 C   0  0
   12.0750   11.2531    0.0000 C   0  0
   12.7825   11.6616    0.0000 C   0  0
   13.4900   11.2531    0.0000 C   0  0
   14.1975   11.6616    0.0000 C   0  0
   13.4900   10.4362    0.0000 C   0  0
    9.8709   11.4646    0.0000 C   0  0
    9.9781    6.6785    0.0000 C   0  0
    7.0967    5.0149    0.0000 O   0  0
    9.9780    5.0149    0.0000 O   0  0
   14.1975   10.8446    0.0000 O   0  0
    7.8299   10.4361    0.0000 C   0  0
    7.8299   11.2530    0.0000 C   0  0
    7.1224   11.6615    0.0000 C   0  0
    6.4149   11.2530    0.0000 C   0  0
    6.4149   10.4361    0.0000 C   0  0
    7.1224   10.0276    0.0000 C   0  0
    5.7074   11.6615    0.0000 N   0  0
    5.0000   11.2530    0.0000 C   0  0
    5.7074   12.4784    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020538

> <Synonyms>
LMST03020538

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020538

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@@H](C[C@]12C)c4ccc(cc4)N(C)C

> <MMDid>
28166

> <Molecular_Formula>
C35H53NO3

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.402544

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    9.9801    5.4235    0.0000 C   0  0  1  0  0  0
    9.2466    5.0000    0.0000 C   0  0
    8.5131    5.4235    0.0000 C   0  0  1  0  0  0
    8.5131    6.2705    0.0000 C   0  0
    9.2466    6.6940    0.0000 C   0  0
    9.2466    7.5777    0.0000 C   0  0
    9.9545    7.9864    0.0000 C   0  0
    9.9545    8.8037    0.0000 C   0  0
    9.2466    9.2125    0.0000 C   0  0
    9.9801    6.2705    0.0000 C   0  0
    9.2466   10.0297    0.0000 C   0  0
    9.9545   10.4384    0.0000 C   0  0
   10.6622   10.0297    0.0000 C   0  0  1  0  0  0
   10.6622    9.2125    0.0000 C   0  0  1  0  0  0
   12.0779    9.2125    0.0000 C   0  0
   12.0779   10.0297    0.0000 C   0  0
   11.3701   10.4384    0.0000 C   0  0  2  0  0  0
   10.6622   10.6632    0.0000 C   0  0
   11.3701   11.2557    0.0000 C   0  0  1  0  0  0
   12.0779   11.6644    0.0000 C   0  0
   12.7857   11.2557    0.0000 C   0  0
   13.4935   11.6644    0.0000 C   0  0
   14.2013   11.2557    0.0000 C   0  0
   14.9091   11.6644    0.0000 C   0  0
   14.2013   10.4384    0.0000 C   0  0
   10.5807   11.4673    0.0000 C   0  0
   10.6879    6.6792    0.0000 C   0  0
    7.8053    5.0149    0.0000 O   0  0
   10.6879    5.0149    0.0000 O   0  0
   14.9091   10.8471    0.0000 O   0  0
    8.5388   10.4383    0.0000 C   0  0
    8.5388   11.2556    0.0000 C   0  0
    7.8310   11.6643    0.0000 C   0  0
    7.1232   11.2556    0.0000 C   0  0
    7.1232   10.4383    0.0000 C   0  0
    7.8310   10.0297    0.0000 C   0  0
    6.4155   11.6642    0.0000 C   0  0
    6.4155   12.4815    0.0000 O   0  0
    5.7077   12.8901    0.0000 C   0  0
    5.7077   13.7074    0.0000 C   0  0
    5.0000   12.4815    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 11 31  1  6
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 38 37  1  0
 39 38  1  0
 39 40  1  0
 39 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020539

> <Synonyms>
LMST03020539

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020539

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C=C(C[C@]12C)c4ccc(COC(=O)C)cc4

> <MMDid>
28167

> <Molecular_Formula>
C36H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.365825

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2453    6.1230    0.0000 C   0  0  1  0  0  0
    6.4564    5.6676    0.0000 C   0  0  2  0  0  0
    5.6676    6.1230    0.0000 C   0  0  1  0  0  0
    5.6676    7.0340    0.0000 C   0  0
    6.4564    7.4894    0.0000 C   0  0
    6.4564    8.4398    0.0000 C   0  0
    7.2177    8.8794    0.0000 C   0  0
    7.2177    9.7583    0.0000 C   0  0
    6.4564   10.1979    0.0000 C   0  0
    7.2453    7.0340    0.0000 C   0  0
    6.4564   11.0769    0.0000 C   0  0
    7.2177   11.5164    0.0000 C   0  0
    7.9789   11.0769    0.0000 C   0  0  1  0  0  0
    7.9789   10.1979    0.0000 C   0  0  1  0  0  0
    9.5014   10.1979    0.0000 C   0  0
    9.5014   11.0769    0.0000 C   0  0
    8.7402   11.5164    0.0000 C   0  0  2  0  0  0
    7.9789   11.7582    0.0000 C   0  0
    7.9129    7.4194    0.0000 C   0  0
    8.7402   12.2196    0.0000 C   0  0  2  0  0  0
    8.0244   12.4114    0.0000 C   0  0
    9.3492   12.5712    0.0000 C   0  0
    9.9582   12.2196    0.0000 C   0  0
   10.5672   12.5712    0.0000 C   0  0
   11.1760   12.2196    0.0000 C   0  0
   11.7851   12.5712    0.0000 C   0  0
   11.1760   11.6260    0.0000 C   0  0
    6.4564    5.0000    0.0000 C   0  0
    7.9129    5.7376    0.0000 O   0  0
    5.0000    5.7376    0.0000 O   0  0
   11.8436   11.8341    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  2 28  1  1
  1 29  1  1
  3 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020540

> <Synonyms>
LMST03020540

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020540

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](C)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28168

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 53 59  0  0  0  0            999 V2000
   12.1540   10.0430    0.0000 C   0  0
   12.1540    9.2012    0.0000 C   0  0
   12.8829    8.7824    0.0000 C   0  0
   13.6075    9.2012    0.0000 C   0  0  1  0  0  0
   13.6075   10.0430    0.0000 C   0  0  2  0  0  0
   12.8829   10.4578    0.0000 C   0  0
   14.4075    8.9457    0.0000 C   0  0
   14.8934    9.6241    0.0000 C   0  0
   14.4075   10.3069    0.0000 C   0  0  2  0  0  0
   12.8829    7.9404    0.0000 C   0  0
   13.6075   10.8849    0.0000 C   0  0
   15.8525   11.1362    0.0000 C   0  0
   15.1321   11.5509    0.0000 C   0  0
   14.4075   11.1362    0.0000 C   0  0  1  0  0  0
   17.2808   10.3069    0.0000 C   0  0
   17.2808   11.1362    0.0000 C   0  0
   16.5688   11.5509    0.0000 C   0  0
   13.8168   11.7268    0.0000 C   0  0
   18.0054   11.5509    0.0000 C   0  0
   12.1540    7.5131    0.0000 C   0  0  2  0  0  0
   12.1540    6.6754    0.0000 C   0  0
   12.8829    6.2650    0.0000 C   0  0
   11.4462    6.2650    0.0000 C   0  0
   11.4462    5.4063    0.0000 C   0  0
   12.1540    5.0000    0.0000 C   0  0
   12.8829    5.4356    0.0000 C   0  0  2  0  0  0
   10.7299    6.6462    0.0000 C   0  0
   11.2535    8.7277    0.0000 C   0  0
   10.4200    8.7824    0.0000 N   0  0
   10.0974    8.0284    0.0000 C   0  0
   11.7394    9.1425    0.0000 O   0  0
    9.4985    7.8147    0.0000 O   0  0
   13.6619    5.0965    0.0000 O   0  0
    5.7413   10.1729    0.0000 C   0  0
    5.7413    9.3352    0.0000 C   0  0
    6.4659    8.9163    0.0000 C   0  0
    7.1905    9.3352    0.0000 C   0  0
    7.1905   10.1729    0.0000 C   0  0
    6.4659   10.5917    0.0000 C   0  0
    7.9194    8.9163    0.0000 N   0  0
    8.6273    9.3352    0.0000 C   0  0
    8.6273   10.1729    0.0000 C   0  0
    7.9194   10.5917    0.0000 N   0  0
    9.2010    8.9750    0.0000 C   0  0
    9.7874    9.3352    0.0000 C   0  0
    9.4105   10.5080    0.0000 O   0  0
    7.9194   11.4294    0.0000 C   0  0
   11.4702    7.9187    0.0000 N   0  0
   10.6898    7.4361    0.0000 N   0  0
    5.0000   10.5917    0.0000 O   0  0
    4.9922   11.4293    0.0000 C   0  0
    5.0000    8.9163    0.0000 O   0  0
    4.9922    8.0786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  1
  7  8  1  0
  8  9  1  0
  5  9  1  0
  3 10  2  0
  5 11  1  1
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
  9 14  1  1
 14 18  1  6
 16 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 26  1  0
 23 27  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 30 32  2  0
 26 33  1  1
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 34 39  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 38 43  1  0
 41 44  1  0
 44 45  1  0
 29 45  1  0
 20 10  1  6
 42 46  2  0
 43 47  1  0
 28 48  1  0
 30 49  1  0
 27 49  1  0
 49 48  1  0
 48 20  1  0
 34 50  1  0
 50 51  1  0
 35 52  1  0
 52 53  1  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  2  50  51
M  SBL   1  1  56
M  SMT   1 ^OMe
M  SAL   2  2  52  53
M  SBL   2  1  58
M  SMT   2 ^OMe
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020541

> <Synonyms>
LMST03020541

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020541

> <Canonical_Smiles>
COc1cc2N=C(CCN3C(=O)N4CC5=C(C[C@@H](O)CC5)[C@@H](\C=C\6/CCC[C@]7(C)[C@H](CC[C@@H]67)[C@H](C)CCCC(C)C)N4C3=O)C(=O)N(C)c2cc1OC

> <MMDid>
28169

> <Molecular_Formula>
C42H59N5O6

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.446535

$$$$

  SciTegic01210910592D

 53 59  0  0  0  0            999 V2000
   13.5545    5.4289    0.0000 C   0  0  1  0  0  0
   12.8115    5.0000    0.0000 C   0  0
   12.0688    5.4289    0.0000 C   0  0
   12.0688    6.2867    0.0000 C   0  0
   12.8115    6.7156    0.0000 C   0  0
   13.5078    7.9625    0.0000 C   0  0
   13.5078    8.7902    0.0000 C   0  0
   12.7909    9.2041    0.0000 C   0  0
   13.5545    6.2867    0.0000 C   0  0
   12.7909   10.0318    0.0000 C   0  0
   13.5078   10.4458    0.0000 C   0  0
   14.2246   10.0318    0.0000 C   0  0  1  0  0  0
   14.2246    9.2041    0.0000 C   0  0  1  0  0  0
   15.6582    9.2041    0.0000 C   0  0
   15.6582   10.0318    0.0000 C   0  0
   14.9415   10.4458    0.0000 C   0  0  2  0  0  0
   14.2246   10.6734    0.0000 C   0  0
   14.9415   11.2735    0.0000 C   0  0  1  0  0  0
   15.6582   11.6873    0.0000 C   0  0
   14.1420   11.4877    0.0000 C   0  0
   16.3751   11.2735    0.0000 C   0  0
   17.0919   11.6873    0.0000 C   0  0
   17.8088   11.2735    0.0000 C   0  0
   18.5256   11.6873    0.0000 C   0  0
   17.8088   10.4458    0.0000 C   0  0
   14.2712    5.0151    0.0000 O   0  0
   12.8115    7.5433    0.0000 C   0  0  2  0  0  0
   12.0948    7.9572    0.0000 N   0  0
   11.3778    7.5433    0.0000 N   0  0
   11.3778    6.7156    0.0000 C   0  0
   11.9226    8.7667    0.0000 C   0  0
   11.0994    8.8534    0.0000 N   0  0
   10.7627    8.0971    0.0000 C   0  0
   12.4351    9.1335    0.0000 O   0  0
   10.1808    7.9252    0.0000 O   0  0
   10.6857    9.5701    0.0000 C   0  0
    9.8241    9.3974    0.0000 C   0  0
    9.3009    9.9412    0.0000 C   0  0
    9.3009   10.7689    0.0000 C   0  0
    8.5840   11.1828    0.0000 N   0  0
    7.8673   10.7689    0.0000 C   0  0
    7.8673    9.9412    0.0000 C   0  0
    8.5840    9.5274    0.0000 N   0  0
    7.1504   11.1828    0.0000 C   0  0
    6.4336   10.7689    0.0000 C   0  0
    6.4336    9.9412    0.0000 C   0  0
    7.1504    9.5274    0.0000 C   0  0
    5.7168    9.5274    0.0000 O   0  0
    5.7168   11.1828    0.0000 O   0  0
    8.5840   12.0105    0.0000 C   0  0
    5.0000   10.7689    0.0000 C   0  0
    5.0000    9.9413    0.0000 C   0  0
   10.0176   11.1828    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
  1  9  1  0
  5  9  1  0
  7 13  1  0
 12 16  1  0
 12 17  1  1
 16 18  1  0
 19 18  1  0
 18 20  1  6
 21 19  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
  1 26  1  1
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
 27  6  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 31 34  2  0
 33 35  2  0
 36 32  1  0
 37 36  1  0
 38 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 38  2  0
 41 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 46 48  1  0
 45 49  1  0
 40 50  1  0
 49 51  1  0
 48 52  1  0
 39 53  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020542

> <Synonyms>
LMST03020542

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020542

> <Canonical_Smiles>
COc1cc2N=C(CCN3C(=O)N4CC5=C(C[C@@H](O)CC5)[C@H](\C=C\6/CCC[C@]7(C)[C@H](CC[C@@H]67)[C@H](C)CCCC(C)C)N4C3=O)C(=O)N(C)c2cc1OC

> <MMDid>
28170

> <Molecular_Formula>
C42H59N5O6

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.446535

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    7.1748    5.4235    0.0000 C   0  0  1  0  0  0
    6.4413    5.0000    0.0000 C   0  0
    5.7078    5.4235    0.0000 C   0  0  1  0  0  0
    5.7078    6.2705    0.0000 C   0  0
    6.4413    6.6940    0.0000 C   0  0
    6.4413    7.5776    0.0000 C   0  0
    7.1491    7.9864    0.0000 C   0  0
    7.1491    8.8037    0.0000 C   0  0
    6.4413    9.2124    0.0000 C   0  0
    7.1748    6.2705    0.0000 C   0  0
    6.4413   10.0297    0.0000 C   0  0
    7.1491   10.4384    0.0000 C   0  0
    7.8569   10.0297    0.0000 C   0  0  1  0  0  0
    7.8569    9.2124    0.0000 C   0  0  1  0  0  0
    9.2726    9.2124    0.0000 C   0  0
    9.2726   10.0297    0.0000 C   0  0
    8.5648   10.4384    0.0000 C   0  0  2  0  0  0
    7.8569   10.6631    0.0000 C   0  0
    8.5648   11.2557    0.0000 C   0  0  1  0  0  0
    9.2726   11.6643    0.0000 C   0  0
    9.9804   11.2557    0.0000 C   0  0
   10.6881   11.6643    0.0000 C   0  0
   11.3959   11.2557    0.0000 C   0  0
   12.1037   11.6643    0.0000 C   0  0
   11.3959   10.4384    0.0000 C   0  0
    7.7754   11.4672    0.0000 C   0  0
    7.8826    6.6792    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8825    5.0149    0.0000 O   0  0
   12.1037   10.8470    0.0000 O   0  0
   10.6881   10.0298    0.0000 C   0  0
   10.6881    9.2125    0.0000 C   0  0
   11.3959    8.8038    0.0000 C   0  0
   12.1037    9.2125    0.0000 C   0  0
   12.1037   10.0298    0.0000 C   0  0
   12.8115   11.2557    0.0000 C   0  0
   13.5193   11.6643    0.0000 C   0  0
   13.5193   12.4816    0.0000 C   0  0
   12.8115   12.8902    0.0000 C   0  0
   12.1037   12.4816    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 25 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 25  1  0
 24 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 24  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020543

> <Synonyms>
LMST03020543

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020543

> <Canonical_Smiles>
C[C@H](CCCC(O)(c1ccccc1)c2ccccc2)[C@H]3CC[C@H]4\C(=C\C=C/5\C[C@@H](O)C[C@H](O)C5=C)\CCC[C@]34C

> <MMDid>
28171

> <Molecular_Formula>
C37H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.360345

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1700    5.4226    0.0000 C   0  0  1  0  0  0
    6.4380    5.0000    0.0000 C   0  0
    5.7061    5.4226    0.0000 C   0  0  1  0  0  0
    5.7061    6.2677    0.0000 C   0  0
    6.4380    6.6902    0.0000 C   0  0
    6.4380    7.5720    0.0000 C   0  0
    7.1444    7.9798    0.0000 C   0  0
    7.1444    8.7953    0.0000 C   0  0
    6.4380    9.2031    0.0000 C   0  0
    7.1700    6.2677    0.0000 C   0  0
    6.4380   10.0186    0.0000 C   0  0
    7.1444   10.4264    0.0000 C   0  0
    7.8506   10.0186    0.0000 C   0  0  1  0  0  0
    7.8506    9.2031    0.0000 C   0  0  1  0  0  0
    9.2631    9.2031    0.0000 C   0  0
    9.2631   10.0186    0.0000 C   0  0
    8.5569   10.4264    0.0000 C   0  0  2  0  0  0
    7.8506   10.6507    0.0000 C   0  0
    8.5569   11.2419    0.0000 C   0  0  1  0  0  0
    9.2631   11.6496    0.0000 C   0  0
    9.9693   11.2419    0.0000 C   0  0
   10.6755   11.6496    0.0000 C   0  0
   11.3817   11.2419    0.0000 C   0  0
   12.0880   11.6496    0.0000 C   0  0
    7.7692   11.4530    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8762    5.0149    0.0000 O   0  0
   12.7941   11.2419    0.0000 C   0  0
   12.7941   10.4265    0.0000 C   0  0
   13.5003   11.6496    0.0000 C   0  0
   13.5004   10.8342    0.0000 O   0  0
   14.2065   11.2419    0.0000 C   0  0
   13.5004   10.0188    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
  1 27  1  1
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 30 32  1  0
 29 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020544

> <Synonyms>
LMST03020544

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020544

> <Canonical_Smiles>
CCC(O)(CC)CCC\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28172

> <Molecular_Formula>
C30H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.375995

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.0838    5.4227    0.0000 C   0  0  1  0  0  0
    6.3516    5.0000    0.0000 C   0  0
    5.6195    5.4227    0.0000 C   0  0  1  0  0  0
    5.6195    6.2681    0.0000 C   0  0
    6.3516    6.6908    0.0000 C   0  0
    6.3516    7.5727    0.0000 C   0  0
    7.0582    7.9807    0.0000 C   0  0
    7.0582    8.7964    0.0000 C   0  0
    6.3516    9.2044    0.0000 C   0  0
    7.0838    6.2681    0.0000 C   0  0
    6.3516   10.0201    0.0000 C   0  0
    7.0582   10.4280    0.0000 C   0  0
    7.7645   10.0201    0.0000 C   0  0  1  0  0  0
    7.7645    9.2044    0.0000 C   0  0  1  0  0  0
    9.1776    9.2044    0.0000 C   0  0
    9.1776   10.0201    0.0000 C   0  0
    8.4711   10.4280    0.0000 C   0  0
    7.7645   10.6524    0.0000 C   0  0
    5.0000    5.0650    0.0000 O   0  0
    8.4711   11.2438    0.0000 C   0  0  1  0  0  0
    9.1775   11.6516    0.0000 C   0  0
    7.6832   11.4549    0.0000 C   0  0
    9.9933   11.6516    0.0000 C   0  0
   10.8090   11.6516    0.0000 C   0  0
   11.6247   11.6516    0.0000 C   0  0
   11.6247   10.8359    0.0000 C   0  0
   12.3311   12.0595    0.0000 C   0  0
   12.3311   11.2438    0.0000 O   0  0
    7.7902    5.0149    0.0000 O   0  0
   13.0375   11.6517    0.0000 F   0  0
   12.3311   12.8751    0.0000 F   0  0
   13.0375   12.4673    0.0000 F   0  0
   12.3311   10.4281    0.0000 F   0  0
   10.9183   10.4281    0.0000 F   0  0
   11.6247   10.0202    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
  3 19  1  6
 17 20  1  0
 21 20  1  0
 20 22  1  6
 21 23  1  0
 23 24  3  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  1
 27 30  1  0
 27 31  1  0
 27 32  1  0
 26 33  1  0
 26 34  1  0
 26 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020545

> <Synonyms>
LMST03020545

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020545

> <Canonical_Smiles>
C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28173

> <Molecular_Formula>
C26H32F6O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.2255642

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1671    5.4220    0.0000 C   0  0  1  0  0  0
    6.4361    5.0000    0.0000 C   0  0
    5.7052    5.4220    0.0000 C   0  0  1  0  0  0
    5.7052    6.2660    0.0000 C   0  0
    6.4361    6.6879    0.0000 C   0  0
    6.4361    7.5684    0.0000 C   0  0
    7.1415    7.9757    0.0000 C   0  0
    7.1415    8.7901    0.0000 C   0  0
    6.4361    9.1974    0.0000 C   0  0
    7.1671    6.2660    0.0000 C   0  0
    6.4361   10.0118    0.0000 C   0  0
    7.1415   10.4190    0.0000 C   0  0
    7.8467   10.0118    0.0000 C   0  0  1  0  0  0
    7.8467    9.1974    0.0000 C   0  0  1  0  0  0
    9.2574    9.1974    0.0000 C   0  0
    9.2574   10.0118    0.0000 C   0  0
    8.5521   10.4190    0.0000 C   0  0  2  0  0  0
    7.8467   10.6430    0.0000 C   0  0
    8.5521   11.2334    0.0000 C   0  0  1  0  0  0
    9.2573   11.6406    0.0000 O   0  0
    9.9626   11.2334    0.0000 C   0  0
   10.6679   11.6406    0.0000 C   0  0
   11.3731   11.2334    0.0000 C   0  0
   12.0784   11.6406    0.0000 C   0  0
   11.3731   10.4190    0.0000 C   0  0
    7.7655   11.4442    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8723    5.0148    0.0000 O   0  0
   12.0784   10.8262    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020546

> <Synonyms>
LMST03020546

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020546

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28174

> <Molecular_Formula>
C25H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.30831

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1679    6.2367    0.0000 C   0  0  1  0  0  0
    6.4367    5.8146    0.0000 C   0  0  2  0  0  0
    5.7055    6.2367    0.0000 C   0  0  1  0  0  0
    5.7055    7.0811    0.0000 C   0  0
    6.4367    7.5032    0.0000 C   0  0
    6.4367    8.3840    0.0000 C   0  0
    7.1423    8.7914    0.0000 C   0  0
    7.1423    9.6061    0.0000 C   0  0
    6.4367   10.0135    0.0000 C   0  0
    7.1679    7.0811    0.0000 C   0  0
    6.4367   10.8282    0.0000 C   0  0
    7.1423   11.2356    0.0000 C   0  0
    7.8477   10.8282    0.0000 C   0  0  1  0  0  0
    7.8477   10.0135    0.0000 C   0  0  1  0  0  0
    9.2589   10.0135    0.0000 C   0  0
    9.2589   10.8282    0.0000 C   0  0
    8.5534   11.2356    0.0000 C   0  0  2  0  0  0
    7.8477   11.4596    0.0000 C   0  0
    8.5534   12.0503    0.0000 C   0  0  1  0  0  0
    9.2589   12.4576    0.0000 C   0  0
    9.9644   12.0503    0.0000 C   0  0
   10.6699   12.4576    0.0000 C   0  0
   11.3754   12.0503    0.0000 C   0  0
   12.0810   12.4576    0.0000 C   0  0
   11.3754   11.2356    0.0000 C   0  0
    7.7665   12.2612    0.0000 C   0  0
    5.0000    5.8294    0.0000 O   0  0
    7.8733    5.8294    0.0000 O   0  0
   12.0810   11.6429    0.0000 O   0  0
    6.4367    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020547

> <Synonyms>
LMST03020547

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020547

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(O)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28175

> <Molecular_Formula>
C26H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.32396

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1707    6.6462    0.0000 C   0  0  1  0  0  0
    6.4385    6.2235    0.0000 C   0  0  2  0  0  0
    5.7064    6.6462    0.0000 C   0  0  1  0  0  0
    5.7064    7.4916    0.0000 C   0  0
    6.4385    7.9142    0.0000 C   0  0
    6.4385    8.7962    0.0000 C   0  0
    7.1450    9.2042    0.0000 C   0  0
    7.1450   10.0199    0.0000 C   0  0
    6.4385   10.4278    0.0000 C   0  0
    7.1707    7.4916    0.0000 C   0  0
    6.4385   11.2435    0.0000 C   0  0
    7.1450   11.6515    0.0000 C   0  0
    7.8514   11.2435    0.0000 C   0  0  1  0  0  0
    7.8514   10.4278    0.0000 C   0  0  1  0  0  0
    9.2644   10.4278    0.0000 C   0  0
    9.2644   11.2435    0.0000 C   0  0
    8.5580   11.6515    0.0000 C   0  0  2  0  0  0
    7.8514   11.8758    0.0000 C   0  0
    8.5580   12.4672    0.0000 C   0  0  1  0  0  0
    9.2644   12.8751    0.0000 C   0  0
    9.9708   12.4672    0.0000 C   0  0
   10.6772   12.8751    0.0000 C   0  0
   11.3837   12.4672    0.0000 C   0  0
   12.0901   12.8751    0.0000 C   0  0
   11.3837   11.6515    0.0000 C   0  0
    7.7700   12.6784    0.0000 C   0  0
    5.0000    6.2384    0.0000 O   0  0
    7.8770    6.2384    0.0000 O   0  0
   12.0901   12.0594    0.0000 O   0  0
    6.4385    5.4079    0.0000 O   0  0
    7.1449    5.0000    0.0000 C   0  0
    7.8513    5.4079    0.0000 C   0  0
    8.5578    5.0000    0.0000 C   0  0
    9.2642    5.4079    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020549

> <Synonyms>
LMST03020549

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020549

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(OCCCO)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28176

> <Molecular_Formula>
C29H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.365825

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    7.1729    9.0976    0.0000 C   0  0  1  0  0  0
    6.4400    8.6745    0.0000 C   0  0  2  0  0  0
    5.7071    9.0976    0.0000 C   0  0  1  0  0  0
    5.7071    9.9439    0.0000 C   0  0
    6.4400   10.3670    0.0000 C   0  0
    6.4400   11.2499    0.0000 C   0  0
    7.1473   11.6583    0.0000 C   0  0
    7.1473   12.4749    0.0000 C   0  0
    6.4400   12.8832    0.0000 C   0  0
    7.1729    9.9439    0.0000 C   0  0
    6.4400   13.6998    0.0000 C   0  0
    7.1473   14.1082    0.0000 C   0  0
    7.8544   13.6998    0.0000 C   0  0  1  0  0  0
    7.8544   12.8832    0.0000 C   0  0  1  0  0  0
    9.2689   12.8832    0.0000 C   0  0
    9.2689   13.6998    0.0000 C   0  0
    8.5617   14.1082    0.0000 C   0  0  2  0  0  0
    7.8544   14.3327    0.0000 C   0  0
    8.5617   14.9248    0.0000 C   0  0  1  0  0  0
    9.2689   15.3330    0.0000 C   0  0
    9.9761   14.9248    0.0000 C   0  0
   10.6832   15.3330    0.0000 C   0  0
   11.3904   14.9248    0.0000 C   0  0
   12.0976   15.3330    0.0000 C   0  0
   11.3904   14.1082    0.0000 C   0  0
    7.7730   15.1361    0.0000 C   0  0
    5.0000    8.6894    0.0000 O   0  0
    7.8800    8.6894    0.0000 O   0  0
   12.0976   14.5165    0.0000 O   0  0
    6.4400    7.8580    0.0000 O   0  0
    7.1472    7.4497    0.0000 C   0  0
    7.1472    6.6331    0.0000 C   0  0
    6.4400    6.2249    0.0000 C   0  0
    6.4400    5.4083    0.0000 C   0  0
    7.1472    5.0000    0.0000 C   0  0
    7.8543    5.4083    0.0000 C   0  0
    7.8543    6.2249    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
 31 30  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020551

> <Synonyms>
LMST03020551

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020551

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(OCc4ccccc4)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28177

> <Molecular_Formula>
C33H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.37091

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1679    6.2367    0.0000 C   0  0  1  0  0  0
    6.4367    5.8146    0.0000 C   0  0
    5.7055    6.2367    0.0000 C   0  0  1  0  0  0
    5.7055    7.0811    0.0000 C   0  0
    6.4367    7.5032    0.0000 C   0  0
    6.4367    8.3840    0.0000 C   0  0
    7.1423    8.7914    0.0000 C   0  0
    7.1423    9.6061    0.0000 C   0  0
    6.4367   10.0135    0.0000 C   0  0
    7.1679    7.0811    0.0000 C   0  0
    6.4367   10.8282    0.0000 C   0  0
    7.1423   11.2356    0.0000 C   0  0
    7.8477   10.8282    0.0000 C   0  0  1  0  0  0
    7.8477   10.0135    0.0000 C   0  0  1  0  0  0
    9.2589   10.0135    0.0000 C   0  0
    9.2589   10.8282    0.0000 C   0  0
    8.5534   11.2356    0.0000 C   0  0  2  0  0  0
    7.8477   11.4596    0.0000 C   0  0
    8.5534   12.0503    0.0000 C   0  0  1  0  0  0
    9.2589   12.4576    0.0000 C   0  0
    9.9644   12.0503    0.0000 C   0  0
   10.6699   12.4576    0.0000 C   0  0
   11.3754   12.0503    0.0000 C   0  0
   12.0810   12.4576    0.0000 C   0  0
   11.3754   11.2356    0.0000 C   0  0
    7.7665   12.2612    0.0000 C   0  0
    5.0000    5.8294    0.0000 O   0  0
    7.8733    5.8294    0.0000 O   0  0
   12.0810   11.6429    0.0000 O   0  0
    6.4367    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020552

> <Synonyms>
LMST03020552

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020552

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28178

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1679    6.2367    0.0000 C   0  0  1  0  0  0
    6.4367    5.8146    0.0000 C   0  0  2  0  0  0
    5.7055    6.2367    0.0000 C   0  0  1  0  0  0
    5.7055    7.0811    0.0000 C   0  0
    6.4367    7.5032    0.0000 C   0  0
    6.4367    8.3840    0.0000 C   0  0
    7.1423    8.7914    0.0000 C   0  0
    7.1423    9.6061    0.0000 C   0  0
    6.4367   10.0135    0.0000 C   0  0
    7.1679    7.0811    0.0000 C   0  0
    6.4367   10.8282    0.0000 C   0  0
    7.1423   11.2356    0.0000 C   0  0
    7.8477   10.8282    0.0000 C   0  0  1  0  0  0
    7.8477   10.0135    0.0000 C   0  0  1  0  0  0
    9.2589   10.0135    0.0000 C   0  0
    9.2589   10.8282    0.0000 C   0  0
    8.5534   11.2356    0.0000 C   0  0  2  0  0  0
    7.8477   11.4596    0.0000 C   0  0
    8.5534   12.0503    0.0000 C   0  0  1  0  0  0
    9.2589   12.4576    0.0000 C   0  0
    9.9644   12.0503    0.0000 C   0  0
   10.6699   12.4576    0.0000 C   0  0
   11.3754   12.0503    0.0000 C   0  0
   12.0810   12.4576    0.0000 C   0  0
   11.3754   11.2356    0.0000 C   0  0
    7.7665   12.2612    0.0000 C   0  0
    5.0000    5.8294    0.0000 O   0  0
    7.8733    5.8294    0.0000 O   0  0
   12.0810   11.6429    0.0000 O   0  0
    6.4367    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020553

> <Synonyms>
LMST03020553

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020553

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(C)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28179

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.6446    0.0000 C   0  0  1  0  0  0
    6.4372    6.2224    0.0000 C   0  0  2  0  0  0
    5.7057    6.6446    0.0000 C   0  0  1  0  0  0
    5.7057    7.4892    0.0000 C   0  0
    6.4372    7.9115    0.0000 C   0  0
    6.4372    8.7927    0.0000 C   0  0
    7.1430    9.2003    0.0000 C   0  0
    7.1430   10.0152    0.0000 C   0  0
    6.4372   10.4227    0.0000 C   0  0
    7.1686    7.4892    0.0000 C   0  0
    6.4372   11.2377    0.0000 C   0  0
    7.1430   11.6453    0.0000 C   0  0
    7.8487   11.2377    0.0000 C   0  0  1  0  0  0
    7.8487   10.4227    0.0000 C   0  0  1  0  0  0
    9.2605   10.4227    0.0000 C   0  0
    9.2605   11.2377    0.0000 C   0  0
    8.5546   11.6453    0.0000 C   0  0  2  0  0  0
    7.8487   11.8694    0.0000 C   0  0
    8.5546   12.4602    0.0000 C   0  0  1  0  0  0
    9.2604   12.8677    0.0000 C   0  0
    9.9662   12.4602    0.0000 C   0  0
   10.6719   12.8677    0.0000 C   0  0
   11.3777   12.4602    0.0000 C   0  0
   12.0835   12.8677    0.0000 C   0  0
   11.3777   11.6453    0.0000 C   0  0
    7.7675   12.6711    0.0000 C   0  0
    5.0000    6.2372    0.0000 O   0  0
    7.8743    6.2372    0.0000 O   0  0
   12.0835   12.0528    0.0000 O   0  0
    6.4372    5.4075    0.0000 C   0  0
    7.1429    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020555

> <Synonyms>
LMST03020555

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020555

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(CO)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28180

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1679    6.2367    0.0000 C   0  0  1  0  0  0
    6.4367    5.8146    0.0000 C   0  0
    5.7055    6.2367    0.0000 C   0  0  1  0  0  0
    5.7055    7.0811    0.0000 C   0  0
    6.4367    7.5032    0.0000 C   0  0
    6.4367    8.3840    0.0000 C   0  0
    7.1423    8.7914    0.0000 C   0  0
    7.1423    9.6061    0.0000 C   0  0
    6.4367   10.0135    0.0000 C   0  0
    7.1679    7.0811    0.0000 C   0  0
    6.4367   10.8282    0.0000 C   0  0
    7.1423   11.2356    0.0000 C   0  0
    7.8477   10.8282    0.0000 C   0  0  1  0  0  0
    7.8477   10.0135    0.0000 C   0  0  1  0  0  0
    9.2589   10.0135    0.0000 C   0  0
    9.2589   10.8282    0.0000 C   0  0
    8.5534   11.2356    0.0000 C   0  0  2  0  0  0
    7.8477   11.4596    0.0000 C   0  0
    8.5534   12.0503    0.0000 C   0  0  2  0  0  0
    9.2589   12.4576    0.0000 C   0  0
    9.9644   12.0503    0.0000 C   0  0
   10.6699   12.4576    0.0000 C   0  0
   11.3754   12.0503    0.0000 C   0  0
   12.0810   12.4576    0.0000 C   0  0
   11.3754   11.2356    0.0000 C   0  0
    7.7665   12.2612    0.0000 C   0  0
    5.0000    5.8294    0.0000 O   0  0
    7.8733    5.8294    0.0000 O   0  0
   12.0810   11.6429    0.0000 O   0  0
    6.4367    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  1
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020557

> <Synonyms>
LMST03020557

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020557

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28181

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1679    6.2367    0.0000 C   0  0  1  0  0  0
    6.4367    5.8146    0.0000 C   0  0  2  0  0  0
    5.7055    6.2367    0.0000 C   0  0  1  0  0  0
    5.7055    7.0811    0.0000 C   0  0
    6.4367    7.5032    0.0000 C   0  0
    6.4367    8.3840    0.0000 C   0  0
    7.1423    8.7914    0.0000 C   0  0
    7.1423    9.6061    0.0000 C   0  0
    6.4367   10.0135    0.0000 C   0  0
    7.1679    7.0811    0.0000 C   0  0
    6.4367   10.8282    0.0000 C   0  0
    7.1423   11.2356    0.0000 C   0  0
    7.8477   10.8282    0.0000 C   0  0  1  0  0  0
    7.8477   10.0135    0.0000 C   0  0  1  0  0  0
    9.2589   10.0135    0.0000 C   0  0
    9.2589   10.8282    0.0000 C   0  0
    8.5534   11.2356    0.0000 C   0  0  2  0  0  0
    7.8477   11.4596    0.0000 C   0  0
    8.5534   12.0503    0.0000 C   0  0  2  0  0  0
    9.2589   12.4576    0.0000 C   0  0
    9.9644   12.0503    0.0000 C   0  0
   10.6699   12.4576    0.0000 C   0  0
   11.3754   12.0503    0.0000 C   0  0
   12.0810   12.4576    0.0000 C   0  0
   11.3754   11.2356    0.0000 C   0  0
    7.7665   12.2612    0.0000 C   0  0
    5.0000    5.8294    0.0000 O   0  0
    7.8733    5.8294    0.0000 O   0  0
   12.0810   11.6429    0.0000 O   0  0
    6.4367    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  1
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020558

> <Synonyms>
LMST03020558

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020558

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(C)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28182

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.6446    0.0000 C   0  0  1  0  0  0
    6.4372    6.2224    0.0000 C   0  0  2  0  0  0
    5.7057    6.6446    0.0000 C   0  0  1  0  0  0
    5.7057    7.4892    0.0000 C   0  0
    6.4372    7.9115    0.0000 C   0  0
    6.4372    8.7927    0.0000 C   0  0
    7.1430    9.2002    0.0000 C   0  0
    7.1430   10.0151    0.0000 C   0  0
    6.4372   10.4227    0.0000 C   0  0
    7.1686    7.4892    0.0000 C   0  0
    6.4372   11.2377    0.0000 C   0  0
    7.1430   11.6453    0.0000 C   0  0
    7.8487   11.2377    0.0000 C   0  0  1  0  0  0
    7.8487   10.4227    0.0000 C   0  0  1  0  0  0
    9.2604   10.4227    0.0000 C   0  0
    9.2604   11.2377    0.0000 C   0  0
    8.5546   11.6453    0.0000 C   0  0  2  0  0  0
    7.8487   11.8694    0.0000 C   0  0
    8.5546   12.4602    0.0000 C   0  0  2  0  0  0
    9.2604   12.8677    0.0000 C   0  0
    9.9662   12.4602    0.0000 C   0  0
   10.6719   12.8677    0.0000 C   0  0
   11.3777   12.4602    0.0000 C   0  0
   12.0835   12.8677    0.0000 C   0  0
   11.3777   11.6453    0.0000 C   0  0
    7.7675   12.6711    0.0000 C   0  0
    5.0000    6.2372    0.0000 O   0  0
    7.8743    6.2372    0.0000 O   0  0
   12.0835   12.0528    0.0000 O   0  0
    6.4372    5.4075    0.0000 C   0  0
    7.1429    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  1
  3 27  1  6
  1 28  1  1
 23 29  1  0
  2 30  1  1
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020560

> <Synonyms>
LMST03020560

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020560

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(CO)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28183

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.4612    5.4219    0.0000 C   0  0  1  0  0  0
    5.7306    5.0000    0.0000 C   0  0
    5.0000    5.4219    0.0000 C   0  0
    5.0000    6.2655    0.0000 C   0  0
    5.7306    6.6873    0.0000 C   0  0
    5.7306    7.5675    0.0000 C   0  0
    6.4357    7.9746    0.0000 C   0  0
    6.4357    8.7887    0.0000 C   0  0
    5.7306    9.1958    0.0000 C   0  0
    6.4612    6.2655    0.0000 C   0  0
    5.7306   10.0099    0.0000 C   0  0
    6.4357   10.4169    0.0000 C   0  0
    7.1406   10.0099    0.0000 C   0  0  1  0  0  0
    7.1406    9.1958    0.0000 C   0  0  1  0  0  0
    8.5507    9.1958    0.0000 C   0  0
    8.5507   10.0099    0.0000 C   0  0
    7.8458   10.4169    0.0000 C   0  0  2  0  0  0
    7.1406   10.6408    0.0000 C   0  0
    7.8458   11.2310    0.0000 C   0  0  1  0  0  0
    8.5507   11.6380    0.0000 C   0  0
    9.2557   11.2310    0.0000 C   0  0
    9.9607   11.6380    0.0000 C   0  0
   10.6657   11.2310    0.0000 C   0  0
   11.3707   11.6380    0.0000 C   0  0
   10.6657   10.4169    0.0000 C   0  0
    7.0594   11.4417    0.0000 C   0  0
    7.1662    5.0148    0.0000 O   0  0
   11.3707   10.8240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  1
 23 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020562

> <Synonyms>
LMST03020562

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020562

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28184

> <Molecular_Formula>
C26H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.33413

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.4612    5.4219    0.0000 C   0  0  2  0  0  0
    5.7306    5.0000    0.0000 C   0  0
    5.0000    5.4219    0.0000 C   0  0
    5.0000    6.2655    0.0000 C   0  0
    5.7306    6.6873    0.0000 C   0  0
    5.7306    7.5675    0.0000 C   0  0
    6.4357    7.9746    0.0000 C   0  0
    6.4357    8.7887    0.0000 C   0  0
    5.7306    9.1958    0.0000 C   0  0
    6.4612    6.2655    0.0000 C   0  0
    5.7306   10.0099    0.0000 C   0  0
    6.4357   10.4169    0.0000 C   0  0
    7.1406   10.0099    0.0000 C   0  0  1  0  0  0
    7.1406    9.1958    0.0000 C   0  0  1  0  0  0
    8.5507    9.1958    0.0000 C   0  0
    8.5507   10.0099    0.0000 C   0  0
    7.8458   10.4169    0.0000 C   0  0  2  0  0  0
    7.1406   10.6408    0.0000 C   0  0
    7.8458   11.2310    0.0000 C   0  0  1  0  0  0
    8.5507   11.6380    0.0000 C   0  0
    9.2557   11.2310    0.0000 C   0  0
    9.9607   11.6380    0.0000 C   0  0
   10.6657   11.2310    0.0000 C   0  0
   11.3707   11.6380    0.0000 C   0  0
   10.6657   10.4169    0.0000 C   0  0
    7.0594   11.4417    0.0000 C   0  0
    7.1662    5.0148    0.0000 O   0  0
   11.3707   10.8240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
  1 27  1  6
 23 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020563

> <Synonyms>
LMST03020563

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020563

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@@H](O)C3)\CCC[C@]12C

> <MMDid>
28185

> <Molecular_Formula>
C26H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.33413

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1662    5.4219    0.0000 C   0  0
    6.4355    5.0000    0.0000 C   0  0
    5.7049    5.4219    0.0000 C   0  0  2  0  0  0
    5.7049    6.2655    0.0000 C   0  0
    6.4355    6.6873    0.0000 C   0  0
    6.4355    7.5674    0.0000 C   0  0
    7.1406    7.9746    0.0000 C   0  0
    7.1406    8.7886    0.0000 C   0  0
    6.4355    9.1958    0.0000 C   0  0
    7.1662    6.2655    0.0000 C   0  0
    6.4355   10.0098    0.0000 C   0  0
    7.1406   10.4169    0.0000 C   0  0
    7.8456   10.0098    0.0000 C   0  0  1  0  0  0
    7.8456    9.1958    0.0000 C   0  0  1  0  0  0
    9.2557    9.1958    0.0000 C   0  0
    9.2557   10.0098    0.0000 C   0  0
    8.5506   10.4169    0.0000 C   0  0  2  0  0  0
    7.8456   10.6408    0.0000 C   0  0
    8.5506   11.2309    0.0000 C   0  0  1  0  0  0
    9.2556   11.6380    0.0000 C   0  0
    9.9606   11.2309    0.0000 C   0  0
   10.6656   11.6380    0.0000 C   0  0
   11.3705   11.2309    0.0000 C   0  0
   12.0756   11.6380    0.0000 C   0  0
   11.3705   10.4169    0.0000 C   0  0
    7.7643   11.4417    0.0000 C   0  0
   12.0756   10.8239    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 23 27  1  0
  3 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020564

> <Synonyms>
LMST03020564

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020564

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/CCC[C@@H](O)C3)\CCC[C@]12C

> <MMDid>
28186

> <Molecular_Formula>
C26H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.33413

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1662    5.4219    0.0000 C   0  0
    6.4355    5.0000    0.0000 C   0  0
    5.7049    5.4219    0.0000 C   0  0  1  0  0  0
    5.7049    6.2655    0.0000 C   0  0
    6.4355    6.6873    0.0000 C   0  0
    6.4355    7.5674    0.0000 C   0  0
    7.1406    7.9746    0.0000 C   0  0
    7.1406    8.7886    0.0000 C   0  0
    6.4355    9.1958    0.0000 C   0  0
    7.1662    6.2655    0.0000 C   0  0
    6.4355   10.0098    0.0000 C   0  0
    7.1406   10.4169    0.0000 C   0  0
    7.8456   10.0098    0.0000 C   0  0  1  0  0  0
    7.8456    9.1958    0.0000 C   0  0  1  0  0  0
    9.2557    9.1958    0.0000 C   0  0
    9.2557   10.0098    0.0000 C   0  0
    8.5506   10.4169    0.0000 C   0  0  2  0  0  0
    7.8456   10.6408    0.0000 C   0  0
    8.5506   11.2309    0.0000 C   0  0  1  0  0  0
    9.2556   11.6380    0.0000 C   0  0
    9.9606   11.2309    0.0000 C   0  0
   10.6656   11.6380    0.0000 C   0  0
   11.3705   11.2309    0.0000 C   0  0
   12.0756   11.6380    0.0000 C   0  0
   11.3705   10.4169    0.0000 C   0  0
    7.7643   11.4417    0.0000 C   0  0
   12.0756   10.8239    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 23 27  1  0
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020565

> <Synonyms>
LMST03020565

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020565

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/CCC[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28187

> <Molecular_Formula>
C26H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.33413

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.4612    5.4219    0.0000 C   0  0  1  0  0  0
    5.7306    5.0000    0.0000 C   0  0
    5.0000    5.4219    0.0000 C   0  0
    5.0000    6.2655    0.0000 C   0  0
    5.7306    6.6873    0.0000 C   0  0
    5.7306    7.5675    0.0000 C   0  0
    6.4357    7.9746    0.0000 C   0  0
    6.4357    8.7887    0.0000 C   0  0
    5.7306    9.1958    0.0000 C   0  0
    6.4612    6.2655    0.0000 C   0  0
    5.7306   10.0099    0.0000 C   0  0
    6.4357   10.4169    0.0000 C   0  0
    7.1406   10.0099    0.0000 C   0  0  1  0  0  0
    7.1406    9.1958    0.0000 C   0  0  1  0  0  0
    8.5507    9.1958    0.0000 C   0  0
    8.5507   10.0099    0.0000 C   0  0
    7.8458   10.4169    0.0000 C   0  0  2  0  0  0
    7.1406   10.6408    0.0000 C   0  0
    7.8458   11.2310    0.0000 C   0  0  1  0  0  0
    8.5507   11.6380    0.0000 O   0  0
    9.2557   11.2310    0.0000 C   0  0
    9.9607   11.6380    0.0000 C   0  0
   10.6657   11.2310    0.0000 C   0  0
   11.3707   11.6380    0.0000 C   0  0
   10.6657   10.4169    0.0000 C   0  0
    7.0594   11.4417    0.0000 C   0  0
   11.3707   10.8240    0.0000 O   0  0
    7.1662    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 23 27  1  0
  1 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020566

> <Synonyms>
LMST03020566

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020566

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28188

> <Molecular_Formula>
C25H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.313395

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.4612    5.4219    0.0000 C   0  0  2  0  0  0
    5.7306    5.0000    0.0000 C   0  0
    5.0000    5.4219    0.0000 C   0  0
    5.0000    6.2655    0.0000 C   0  0
    5.7306    6.6873    0.0000 C   0  0
    5.7306    7.5675    0.0000 C   0  0
    6.4357    7.9746    0.0000 C   0  0
    6.4357    8.7887    0.0000 C   0  0
    5.7306    9.1958    0.0000 C   0  0
    6.4612    6.2655    0.0000 C   0  0
    5.7306   10.0099    0.0000 C   0  0
    6.4357   10.4169    0.0000 C   0  0
    7.1406   10.0099    0.0000 C   0  0  1  0  0  0
    7.1406    9.1958    0.0000 C   0  0  1  0  0  0
    8.5507    9.1958    0.0000 C   0  0
    8.5507   10.0099    0.0000 C   0  0
    7.8458   10.4169    0.0000 C   0  0  2  0  0  0
    7.1406   10.6408    0.0000 C   0  0
    7.8458   11.2310    0.0000 C   0  0  1  0  0  0
    8.5507   11.6380    0.0000 O   0  0
    9.2557   11.2310    0.0000 C   0  0
    9.9607   11.6380    0.0000 C   0  0
   10.6657   11.2310    0.0000 C   0  0
   11.3707   11.6380    0.0000 C   0  0
   10.6657   10.4169    0.0000 C   0  0
    7.0594   11.4417    0.0000 C   0  0
   11.3707   10.8240    0.0000 O   0  0
    7.1662    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 23 27  1  0
  1 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020567

> <Synonyms>
LMST03020567

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020567

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCC[C@@H](O)C3)\CCC[C@]12C

> <MMDid>
28189

> <Molecular_Formula>
C25H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.313395

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1662    5.4219    0.0000 C   0  0
    6.4355    5.0000    0.0000 C   0  0
    5.7049    5.4219    0.0000 C   0  0  2  0  0  0
    5.7049    6.2655    0.0000 C   0  0
    6.4355    6.6873    0.0000 C   0  0
    6.4355    7.5674    0.0000 C   0  0
    7.1406    7.9746    0.0000 C   0  0
    7.1406    8.7886    0.0000 C   0  0
    6.4355    9.1958    0.0000 C   0  0
    7.1662    6.2655    0.0000 C   0  0
    6.4355   10.0098    0.0000 C   0  0
    7.1406   10.4169    0.0000 C   0  0
    7.8456   10.0098    0.0000 C   0  0  1  0  0  0
    7.8456    9.1958    0.0000 C   0  0  1  0  0  0
    9.2557    9.1958    0.0000 C   0  0
    9.2557   10.0098    0.0000 C   0  0
    8.5506   10.4169    0.0000 C   0  0  2  0  0  0
    7.8456   10.6408    0.0000 C   0  0
    8.5506   11.2309    0.0000 C   0  0  1  0  0  0
    9.2556   11.6380    0.0000 O   0  0
    9.9606   11.2309    0.0000 C   0  0
   10.6656   11.6380    0.0000 C   0  0
   11.3705   11.2309    0.0000 C   0  0
   12.0756   11.6380    0.0000 C   0  0
   11.3705   10.4169    0.0000 C   0  0
    7.7643   11.4417    0.0000 C   0  0
   12.0756   10.8239    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 23 27  1  0
  3 28  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020568

> <Synonyms>
LMST03020568

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020568

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/CCC[C@@H](O)C3)\CCC[C@]12C

> <MMDid>
28190

> <Molecular_Formula>
C25H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.313395

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1662    5.4219    0.0000 C   0  0
    6.4355    5.0000    0.0000 C   0  0
    5.7049    5.4219    0.0000 C   0  0  1  0  0  0
    5.7049    6.2655    0.0000 C   0  0
    6.4355    6.6873    0.0000 C   0  0
    6.4355    7.5674    0.0000 C   0  0
    7.1406    7.9746    0.0000 C   0  0
    7.1406    8.7886    0.0000 C   0  0
    6.4355    9.1958    0.0000 C   0  0
    7.1662    6.2655    0.0000 C   0  0
    6.4355   10.0098    0.0000 C   0  0
    7.1406   10.4169    0.0000 C   0  0
    7.8456   10.0098    0.0000 C   0  0  1  0  0  0
    7.8456    9.1958    0.0000 C   0  0  1  0  0  0
    9.2557    9.1958    0.0000 C   0  0
    9.2557   10.0098    0.0000 C   0  0
    8.5506   10.4169    0.0000 C   0  0  2  0  0  0
    7.8456   10.6408    0.0000 C   0  0
    8.5506   11.2309    0.0000 C   0  0  1  0  0  0
    9.2556   11.6380    0.0000 O   0  0
    9.9606   11.2309    0.0000 C   0  0
   10.6656   11.6380    0.0000 C   0  0
   11.3705   11.2309    0.0000 C   0  0
   12.0756   11.6380    0.0000 C   0  0
   11.3705   10.4169    0.0000 C   0  0
    7.7643   11.4417    0.0000 C   0  0
   12.0756   10.8239    0.0000 O   0  0
    5.0000    5.0148    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 23 27  1  0
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020569

> <Synonyms>
LMST03020569

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020569

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/CCC[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28191

> <Molecular_Formula>
C25H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.313395

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5735    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2685    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6540    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6535    0.0000 O   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3855   11.2455    0.0000 C   0  0  1  0  0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8779    5.0149    0.0000 C   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0615    0.0000 O   0  0
    8.5845    5.4228    0.0000 O   0  0
   12.7987   12.8774    0.0000 C   0  0
   13.5054   11.6536    0.0000 C   0  0
   11.3855   10.4296    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 28 32  1  0
 30 33  1  0
 29 34  1  0
 23 35  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020570

> <Synonyms>
LMST03020570

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020570

> <Canonical_Smiles>
CCC(O)(CC)[C@@H](O)CCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28192

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  2  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  2  0  0  0
    5.7066    6.2685    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5735    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2685    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4296    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4296    0.0000 C   0  0  2  0  0  0
    7.8522   10.6540    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2656   11.6535    0.0000 O   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3855   11.2455    0.0000 C   0  0  1  0  0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8779    5.0149    0.0000 C   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0615    0.0000 O   0  0
    8.5845    5.4228    0.0000 O   0  0
   12.7987   12.8774    0.0000 C   0  0
   13.5054   11.6536    0.0000 C   0  0
   11.3855   10.4296    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  1
 10 27  2  0
  1 28  1  6
 24 29  1  0
 24 30  1  0
 24 31  1  0
 28 32  1  0
 30 33  1  0
 29 34  1  0
 23 35  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020571

> <Synonyms>
LMST03020571

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020571

> <Canonical_Smiles>
CCC(O)(CC)[C@@H](O)CCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28193

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  1  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4295    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4295    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2655   11.6535    0.0000 O   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8778    5.0149    0.0000 C   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0614    0.0000 O   0  0
    8.5845    5.4228    0.0000 C   0  0
    9.2911    5.0149    0.0000 F   0  0
   12.7987   12.8774    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 32 28  1  0
 33 32  1  0
 30 34  1  0
 29 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020572

> <Synonyms>
LMST03020572

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020572

> <Canonical_Smiles>
CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CCF)C3=C)\CCC[C@]12C

> <MMDid>
28194

> <Molecular_Formula>
C31H51FO3

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.3822232

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1712    5.4228    0.0000 C   0  0  2  0  0  0
    6.4389    5.0000    0.0000 C   0  0
    5.7066    5.4228    0.0000 C   0  0  1  0  0  0
    5.7066    6.2684    0.0000 C   0  0
    6.4389    6.6912    0.0000 C   0  0
    6.4389    7.5734    0.0000 C   0  0
    7.1456    7.9815    0.0000 C   0  0
    7.1456    8.7975    0.0000 C   0  0
    6.4389    9.2056    0.0000 C   0  0
    7.1712    6.2684    0.0000 C   0  0
    6.4389   10.0215    0.0000 C   0  0
    7.1456   10.4295    0.0000 C   0  0
    7.8522   10.0215    0.0000 C   0  0  1  0  0  0
    7.8522    9.2056    0.0000 C   0  0  1  0  0  0
    9.2656    9.2056    0.0000 C   0  0
    9.2656   10.0215    0.0000 C   0  0
    8.5589   10.4295    0.0000 C   0  0  2  0  0  0
    7.8522   10.6539    0.0000 C   0  0
    8.5589   11.2455    0.0000 C   0  0  1  0  0  0
    9.2655   11.6535    0.0000 O   0  0
    9.9722   11.2455    0.0000 C   0  0
   10.6788   11.6535    0.0000 C   0  0
   11.3854   11.2455    0.0000 C   0  0
   12.0921   11.6535    0.0000 C   0  0
    7.7708   11.4567    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8778    6.6764    0.0000 C   0  0
    7.8778    5.0149    0.0000 C   0  0
   12.7987   11.2456    0.0000 C   0  0
   12.0921   12.4694    0.0000 C   0  0
   12.7987   12.0614    0.0000 O   0  0
    8.5845    5.4228    0.0000 C   0  0
    9.2911    5.0149    0.0000 F   0  0
   12.7987   12.8774    0.0000 C   0  0
   13.5053   11.6535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  6
 24 29  1  0
 24 30  1  0
 24 31  1  0
 32 28  1  0
 33 32  1  0
 30 34  1  0
 29 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020573

> <Synonyms>
LMST03020573

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020573

> <Canonical_Smiles>
CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](CCF)C3=C)\CCC[C@]12C

> <MMDid>
28195

> <Molecular_Formula>
C31H51FO3

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.3822232

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  1  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  1  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5579   11.2437    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 C   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.0901   12.4673    0.0000 C   0  0
   12.7965   12.0595    0.0000 O   0  0
    8.5835    5.4227    0.0000 O   0  0
   12.7965   12.8752    0.0000 C   0  0
   13.5029   11.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 24 30  1  0
 24 31  1  0
 32 28  1  0
 30 33  1  0
 29 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020574

> <Synonyms>
LMST03020574

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020574

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28196

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    7.1706    5.4227    0.0000 C   0  0  2  0  0  0
    6.4385    5.0000    0.0000 C   0  0
    5.7064    5.4227    0.0000 C   0  0  2  0  0  0
    5.7064    6.2681    0.0000 C   0  0
    6.4385    6.6907    0.0000 C   0  0
    6.4385    7.5727    0.0000 C   0  0
    7.1450    7.9807    0.0000 C   0  0
    7.1450    8.7964    0.0000 C   0  0
    6.4385    9.2044    0.0000 C   0  0
    7.1706    6.2681    0.0000 C   0  0
    6.4385   10.0201    0.0000 C   0  0
    7.1450   10.4280    0.0000 C   0  0
    7.8514   10.0201    0.0000 C   0  0  1  0  0  0
    7.8514    9.2044    0.0000 C   0  0  1  0  0  0
    9.2644    9.2044    0.0000 C   0  0
    9.2644   10.0201    0.0000 C   0  0
    8.5579   10.4280    0.0000 C   0  0  2  0  0  0
    7.8514   10.6523    0.0000 C   0  0
    8.5579   11.2437    0.0000 C   0  0  1  0  0  0
    9.2643   11.6516    0.0000 C   0  0
    9.9708   11.2437    0.0000 C   0  0
   10.6772   11.6516    0.0000 C   0  0
   11.3836   11.2437    0.0000 C   0  0
   12.0901   11.6516    0.0000 C   0  0
    7.7700   11.4549    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8770    6.6759    0.0000 C   0  0
    7.8770    5.0149    0.0000 C   0  0
   12.7965   11.2438    0.0000 C   0  0
   12.0901   12.4673    0.0000 C   0  0
   12.7965   12.0595    0.0000 O   0  0
    8.5835    5.4227    0.0000 O   0  0
   12.7965   12.8752    0.0000 C   0  0
   13.5029   11.6516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  1
 10 27  2  0
  1 28  1  6
 24 29  1  0
 24 30  1  0
 24 31  1  0
 32 28  1  0
 30 33  1  0
 29 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020575

> <Synonyms>
LMST03020575

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020575

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28197

> <Molecular_Formula>
C31H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.360345

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  1  0  0  0
    6.3596    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  1  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3596    6.7006    0.0000 C   0  0
    6.3596    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3596    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3596   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2803    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 C   0  0
    7.6989   11.4927    0.0000 C   0  0
   10.0225   11.6905    0.0000 C   0  0
   10.8429   11.6905    0.0000 C   0  0
   11.6634   11.6905    0.0000 C   0  0
   11.6634   10.8700    0.0000 C   0  0
   12.3740   12.1008    0.0000 C   0  0
   12.3740   11.2803    0.0000 O   0  0
    7.8065    5.0149    0.0000 C   0  0
    8.5170    5.4251    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  1
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020576

> <Synonyms>
LMST03020576

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020576

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28198

> <Molecular_Formula>
C28H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.313395

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.0960    5.4252    0.0000 C   0  0  2  0  0  0
    6.3596    5.0000    0.0000 C   0  0
    5.6232    5.4252    0.0000 C   0  0  2  0  0  0
    5.6232    6.2755    0.0000 C   0  0
    6.3596    6.7006    0.0000 C   0  0
    6.3596    7.5878    0.0000 C   0  0
    7.0702    7.9981    0.0000 C   0  0
    7.0702    8.8186    0.0000 C   0  0
    6.3596    9.2290    0.0000 C   0  0
    7.0960    6.2755    0.0000 C   0  0
    6.3596   10.0495    0.0000 C   0  0
    7.0702   10.4598    0.0000 C   0  0
    7.7807   10.0495    0.0000 C   0  0  1  0  0  0
    7.7807    9.2290    0.0000 C   0  0  1  0  0  0
    9.2020    9.2290    0.0000 C   0  0
    9.2020   10.0495    0.0000 C   0  0
    8.4914   10.4598    0.0000 C   0  0  2  0  0  0
    7.7807   10.6854    0.0000 C   0  0
    7.7192    6.6353    0.0000 C   0  0
    5.0000    5.0653    0.0000 O   0  0
    8.4914   11.2803    0.0000 C   0  0  1  0  0  0
    9.2020   11.6905    0.0000 C   0  0
    7.6989   11.4927    0.0000 C   0  0
   10.0225   11.6905    0.0000 C   0  0
   10.8429   11.6905    0.0000 C   0  0
   11.6634   11.6905    0.0000 C   0  0
   11.6634   10.8700    0.0000 C   0  0
   12.3740   12.1008    0.0000 C   0  0
   12.3740   11.2803    0.0000 O   0  0
    7.8065    5.0149    0.0000 C   0  0
    8.5170    5.4251    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  1
 17 21  1  0
 22 21  1  0
 21 23  1  6
 22 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  6
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020577

> <Synonyms>
LMST03020577

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020577

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28199

> <Molecular_Formula>
C28H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.313395

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1604    5.4207    0.0000 C   0  0  1  0  0  0
    6.4317    5.0000    0.0000 C   0  0
    5.7031    5.4207    0.0000 C   0  0  1  0  0  0
    5.7031    6.2621    0.0000 C   0  0
    6.4317    6.6827    0.0000 C   0  0
    6.4317    7.5605    0.0000 C   0  0
    7.1349    7.9666    0.0000 C   0  0
    7.1349    8.7784    0.0000 C   0  0
    6.4317    9.1844    0.0000 C   0  0
    7.1604    6.2621    0.0000 C   0  0
    6.4317    9.9963    0.0000 C   0  0
    7.1349   10.4023    0.0000 C   0  0
    7.8379    9.9963    0.0000 C   0  0  1  0  0  0
    7.8379    9.1844    0.0000 C   0  0  1  0  0  0
    9.2442    9.1844    0.0000 C   0  0
    9.2442    9.9963    0.0000 C   0  0
    8.5411   10.4023    0.0000 C   0  0
    7.8379   10.6255    0.0000 C   0  0
    8.5411   11.2141    0.0000 C   0  0  1  0  0  0
    9.2442   11.6201    0.0000 C   0  0
    9.9473   11.2141    0.0000 C   0  0
   10.6504   11.6201    0.0000 C   0  0
   11.3534   11.2141    0.0000 C   0  0
   12.0565   11.6201    0.0000 C   0  0
   11.3534   10.4023    0.0000 C   0  0
    7.7569   11.4243    0.0000 C   0  0
    7.8635    6.6680    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8634    5.0148    0.0000 C   0  0
   12.0565   10.8082    0.0000 O   0  0
    8.5665    5.4207    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020578

> <Synonyms>
LMST03020578

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020578

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28200

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1604    5.4207    0.0000 C   0  0  2  0  0  0
    6.4317    5.0000    0.0000 C   0  0
    5.7031    5.4207    0.0000 C   0  0  2  0  0  0
    5.7031    6.2621    0.0000 C   0  0
    6.4317    6.6827    0.0000 C   0  0
    6.4317    7.5605    0.0000 C   0  0
    7.1349    7.9666    0.0000 C   0  0
    7.1349    8.7784    0.0000 C   0  0
    6.4317    9.1844    0.0000 C   0  0
    7.1604    6.2621    0.0000 C   0  0
    6.4317    9.9963    0.0000 C   0  0
    7.1349   10.4023    0.0000 C   0  0
    7.8379    9.9963    0.0000 C   0  0  1  0  0  0
    7.8379    9.1844    0.0000 C   0  0  1  0  0  0
    9.2442    9.1844    0.0000 C   0  0
    9.2442    9.9963    0.0000 C   0  0
    8.5411   10.4023    0.0000 C   0  0
    7.8379   10.6255    0.0000 C   0  0
    8.5411   11.2141    0.0000 C   0  0  1  0  0  0
    9.2442   11.6201    0.0000 C   0  0
    9.9473   11.2141    0.0000 C   0  0
   10.6504   11.6201    0.0000 C   0  0
   11.3534   11.2141    0.0000 C   0  0
   12.0565   11.6201    0.0000 C   0  0
   11.3534   10.4023    0.0000 C   0  0
    7.7569   11.4243    0.0000 C   0  0
    7.8635    6.6680    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8634    5.0148    0.0000 C   0  0
   12.0565   10.8082    0.0000 O   0  0
    8.5665    5.4207    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  1
  1 29  1  6
 23 30  1  0
 29 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020579

> <Synonyms>
LMST03020579

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020579

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28201

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1623    5.4211    0.0000 C   0  0  1  0  0  0
    6.4329    5.0000    0.0000 C   0  0
    5.7037    5.4211    0.0000 C   0  0  1  0  0  0
    5.7037    6.2632    0.0000 C   0  0
    6.4329    6.6842    0.0000 C   0  0
    6.4329    7.5627    0.0000 C   0  0
    7.1367    7.9691    0.0000 C   0  0
    7.1367    8.7817    0.0000 C   0  0
    6.4329    9.1881    0.0000 C   0  0
    7.1623    6.2632    0.0000 C   0  0
    6.4329   10.0006    0.0000 C   0  0
    7.1367   10.4069    0.0000 C   0  0
    7.8403   10.0006    0.0000 C   0  0  1  0  0  0
    7.8403    9.1881    0.0000 C   0  0  1  0  0  0
    9.2479    9.1881    0.0000 C   0  0
    9.2479   10.0006    0.0000 C   0  0
    8.5442   10.4069    0.0000 C   0  0
    7.8403   10.6304    0.0000 C   0  0
    8.5442   11.2195    0.0000 C   0  0  1  0  0  0
    9.2478   11.6258    0.0000 C   0  0
    9.9516   11.2195    0.0000 C   0  0
   10.6552   11.6258    0.0000 C   0  0
   11.3589   11.2195    0.0000 C   0  0
   12.0626   11.6258    0.0000 C   0  0
   11.3589   10.4069    0.0000 C   0  0
    7.7593   11.4298    0.0000 C   0  0
    7.8659    6.6694    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8659    5.0148    0.0000 C   0  0
   12.0626   10.8132    0.0000 O   0  0
    8.5695    5.4210    0.0000 O   0  0
   12.7663   11.2195    0.0000 C   0  0
   12.0626   10.0007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 29 31  1  0
 24 32  1  0
 25 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020580

> <Synonyms>
LMST03020580

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020580

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@@H](C)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28202

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1623    5.4211    0.0000 C   0  0  2  0  0  0
    6.4329    5.0000    0.0000 C   0  0
    5.7037    5.4211    0.0000 C   0  0  2  0  0  0
    5.7037    6.2632    0.0000 C   0  0
    6.4329    6.6842    0.0000 C   0  0
    6.4329    7.5627    0.0000 C   0  0
    7.1367    7.9691    0.0000 C   0  0
    7.1367    8.7817    0.0000 C   0  0
    6.4329    9.1881    0.0000 C   0  0
    7.1623    6.2632    0.0000 C   0  0
    6.4329   10.0006    0.0000 C   0  0
    7.1367   10.4069    0.0000 C   0  0
    7.8403   10.0006    0.0000 C   0  0  1  0  0  0
    7.8403    9.1881    0.0000 C   0  0  1  0  0  0
    9.2479    9.1881    0.0000 C   0  0
    9.2479   10.0006    0.0000 C   0  0
    8.5442   10.4069    0.0000 C   0  0
    7.8403   10.6304    0.0000 C   0  0
    8.5442   11.2195    0.0000 C   0  0  1  0  0  0
    9.2478   11.6258    0.0000 C   0  0
    9.9516   11.2195    0.0000 C   0  0
   10.6552   11.6258    0.0000 C   0  0
   11.3589   11.2195    0.0000 C   0  0
   12.0626   11.6258    0.0000 C   0  0
   11.3589   10.4069    0.0000 C   0  0
    7.7593   11.4298    0.0000 C   0  0
    7.8659    6.6694    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8659    5.0148    0.0000 C   0  0
   12.0626   10.8132    0.0000 O   0  0
    8.5695    5.4210    0.0000 O   0  0
   12.7663   11.2195    0.0000 C   0  0
   12.0626   10.0007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  1
  1 29  1  6
 23 30  1  0
 29 31  1  0
 24 32  1  0
 25 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020581

> <Synonyms>
LMST03020581

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020581

> <Canonical_Smiles>
CCC(O)(CC)CCC[C@@H](C)C1=CC[C@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](CO)C3=C)\CCC[C@]12C

> <MMDid>
28203

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    7.1647    5.4215    0.0000 C   0  0  1  0  0  0
    6.4346    5.0000    0.0000 C   0  0
    5.7045    5.4215    0.0000 C   0  0  1  0  0  0
    5.7045    6.2646    0.0000 C   0  0
    6.4346    6.6861    0.0000 C   0  0
    6.4346    7.5656    0.0000 C   0  0
    7.1391    7.9725    0.0000 C   0  0
    7.1391    8.7859    0.0000 C   0  0
    6.4346    9.1928    0.0000 C   0  0
    7.1647    6.2646    0.0000 C   0  0
    6.4346   10.0063    0.0000 C   0  0
    7.1391   10.4130    0.0000 C   0  0
    7.8435   10.0063    0.0000 C   0  0  1  0  0  0
    7.8435    9.1928    0.0000 C   0  0  1  0  0  0
    9.2527    9.1928    0.0000 C   0  0
    9.2527   10.0063    0.0000 C   0  0
    8.5482   10.4130    0.0000 C   0  0
    7.8435   10.6368    0.0000 C   0  0
    8.5482   11.2265    0.0000 C   0  0  1  0  0  0
    9.2526   11.6333    0.0000 C   0  0
    9.9572   11.2265    0.0000 C   0  0
   10.6616   11.6333    0.0000 C   0  0
   11.3661   11.2265    0.0000 C   0  0
   12.0706   11.6333    0.0000 C   0  0
   11.3661   10.4130    0.0000 C   0  0
    7.7624   11.4371    0.0000 C   0  0
    7.8692    6.6713    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8691    5.0148    0.0000 O   0  0
   12.0706   10.8198    0.0000 O   0  0
    7.7624   12.2506    0.0000 C   0  0
    7.0580   12.6573    0.0000 C   0  0
    6.3534   12.2506    0.0000 C   0  0
    6.3534   11.4371    0.0000 C   0  0
    7.0580   11.0304    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 26 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020582

> <Synonyms>
LMST03020582

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020582

> <Canonical_Smiles>
CC(C)(O)CCC[C@H](C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)c4ccccc4

> <MMDid>
28204

> <Molecular_Formula>
C32H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.329045

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.1623    5.4211    0.0000 C   0  0  1  0  0  0
    6.4329    5.0000    0.0000 C   0  0
    5.7037    5.4211    0.0000 C   0  0  1  0  0  0
    5.7037    6.2632    0.0000 C   0  0
    6.4329    6.6842    0.0000 C   0  0
    6.4329    7.5627    0.0000 C   0  0
    7.1367    7.9691    0.0000 C   0  0
    7.1367    8.7817    0.0000 C   0  0
    6.4329    9.1881    0.0000 C   0  0
    7.1623    6.2632    0.0000 C   0  0
    6.4329   10.0006    0.0000 C   0  0
    7.1367   10.4069    0.0000 C   0  0
    7.8403   10.0006    0.0000 C   0  0  1  0  0  0
    7.8403    9.1881    0.0000 C   0  0  1  0  0  0
    9.2479    9.1881    0.0000 C   0  0
    9.2479   10.0006    0.0000 C   0  0
    8.5442   10.4069    0.0000 C   0  0
    7.8403   10.6304    0.0000 C   0  0
    8.5442   11.2195    0.0000 C   0  0  1  0  0  0
    9.2478   11.6258    0.0000 C   0  0
    9.9516   11.2195    0.0000 C   0  0
   10.6552   11.6258    0.0000 C   0  0
   11.3589   11.2195    0.0000 C   0  0
   12.0626   11.6258    0.0000 C   0  0
   11.3589   10.4069    0.0000 C   0  0
    7.7593   11.4298    0.0000 C   0  0
    7.8659    6.6694    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8659    5.0148    0.0000 O   0  0
   12.0626   10.8132    0.0000 O   0  0
    7.0556   11.8361    0.0000 C   0  0
    7.0556   11.0235    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
 26 31  1  0
 26 32  1  0
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020583

> <Synonyms>
LMST03020583

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020583

> <Canonical_Smiles>
CC(C)(O)CCC[C@@H](C1CC1)C2=CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28205

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1623    5.4211    0.0000 C   0  0  1  0  0  0
    6.4329    5.0000    0.0000 C   0  0
    5.7037    5.4211    0.0000 C   0  0  1  0  0  0
    5.7037    6.2632    0.0000 C   0  0
    6.4329    6.6842    0.0000 C   0  0
    6.4329    7.5627    0.0000 C   0  0
    7.1367    7.9691    0.0000 C   0  0
    7.1367    8.7817    0.0000 C   0  0
    6.4329    9.1881    0.0000 C   0  0
    7.1623    6.2632    0.0000 C   0  0
    6.4329   10.0006    0.0000 C   0  0
    7.1367   10.4069    0.0000 C   0  0
    7.8403   10.0006    0.0000 C   0  0  1  0  0  0
    7.8403    9.1881    0.0000 C   0  0  1  0  0  0
    9.2479    9.1881    0.0000 C   0  0
    9.2479   10.0006    0.0000 C   0  0
    8.5442   10.4069    0.0000 C   0  0
    7.8403   10.6304    0.0000 C   0  0
    8.5442   11.2195    0.0000 C   0  0  2  0  0  0
    9.2478   11.6258    0.0000 C   0  0
    9.9516   11.2195    0.0000 C   0  0
   10.6552   11.6258    0.0000 C   0  0
   11.3589   11.2195    0.0000 C   0  0
   12.0626   11.6258    0.0000 C   0  0
   11.3589   10.4069    0.0000 C   0  0
    7.8659    6.6694    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8659    5.0148    0.0000 O   0  0
   12.0626   10.8132    0.0000 O   0  0
    7.8405   11.6258    0.0000 C   0  0
    7.1368   11.2195    0.0000 C   0  0
    6.4331   11.6258    0.0000 C   0  0
    5.7295   11.2196    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 10 26  2  0
  3 27  1  6
  1 28  1  1
 23 29  1  0
 19 30  1  1
 31 30  1  0
 32 31  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020584

> <Synonyms>
LMST03020584

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020584

> <Canonical_Smiles>
CCCC[C@@H](CCCC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28206

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    7.1647    5.4216    0.0000 C   0  0  1  0  0  0
    6.4346    5.0000    0.0000 C   0  0
    5.7045    5.4216    0.0000 C   0  0  1  0  0  0
    5.7045    6.2646    0.0000 C   0  0
    6.4346    6.6861    0.0000 C   0  0
    6.4346    7.5656    0.0000 C   0  0
    7.1391    7.9725    0.0000 C   0  0
    7.1391    8.7859    0.0000 C   0  0
    6.4346    9.1928    0.0000 C   0  0
    7.1647    6.2646    0.0000 C   0  0
    6.4346   10.0063    0.0000 C   0  0
    7.1391   10.4131    0.0000 C   0  0
    7.8435   10.0063    0.0000 C   0  0  1  0  0  0
    7.8435    9.1928    0.0000 C   0  0  1  0  0  0
    9.2527    9.1928    0.0000 C   0  0
    9.2527   10.0063    0.0000 C   0  0
    8.5482   10.4131    0.0000 C   0  0
    7.8435   10.6368    0.0000 C   0  0
    8.5482   11.2265    0.0000 C   0  0  2  0  0  0
    9.2526   11.6333    0.0000 C   0  0
    9.9572   11.2265    0.0000 C   0  0
   10.6616   11.6333    0.0000 C   0  0
   11.3661   11.2265    0.0000 C   0  0
   12.0706   11.6333    0.0000 C   0  0
   11.3661   10.4131    0.0000 C   0  0
    7.8692    6.6713    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8691    5.0148    0.0000 O   0  0
   12.0706   10.8198    0.0000 O   0  0
    7.8437   11.6333    0.0000 C   0  0
    7.8437   12.4467    0.0000 C   0  0
    7.1392   12.8535    0.0000 C   0  0
    6.4347   12.4467    0.0000 C   0  0
    6.4347   11.6333    0.0000 C   0  0
    7.1392   11.2265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 10 26  2  0
  3 27  1  6
  1 28  1  1
 23 29  1  0
 19 30  1  1
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020585

> <Synonyms>
LMST03020585

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020585

> <Canonical_Smiles>
CC(C)(O)CCC[C@@H](C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)c4ccccc4

> <MMDid>
28207

> <Molecular_Formula>
C32H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    8.5327    5.4197    0.0000 C   0  0  1  0  0  0
    7.8057    5.0000    0.0000 C   0  0
    7.0788    5.4197    0.0000 C   0  0  1  0  0  0
    7.0788    6.2591    0.0000 C   0  0
    7.8057    6.6788    0.0000 C   0  0
    7.8057    7.5545    0.0000 C   0  0
    8.5072    7.9596    0.0000 C   0  0
    8.5072    8.7696    0.0000 C   0  0
    7.8057    9.1747    0.0000 C   0  0
    8.5327    6.2591    0.0000 C   0  0
    7.8057    9.9846    0.0000 C   0  0
    8.5072   10.3897    0.0000 C   0  0
    9.2086    9.9846    0.0000 C   0  0  1  0  0  0
    9.2086    9.1747    0.0000 C   0  0  1  0  0  0
   10.6117    9.1747    0.0000 C   0  0
   10.6117    9.9846    0.0000 C   0  0
    9.9102   10.3897    0.0000 C   0  0  2  0  0  0
    9.9102   11.1996    0.0000 C   0  0
   10.6116   11.6046    0.0000 C   0  0
    9.2341    6.6641    0.0000 C   0  0
    6.3773    5.0148    0.0000 O   0  0
    9.2341    5.0148    0.0000 O   0  0
    9.2087   10.7945    0.0000 C   0  0
    9.2088   11.6046    0.0000 C   0  0
    8.5072   11.1995    0.0000 O   0  0
    7.8057   10.7945    0.0000 C   0  0
    7.1043   11.1995    0.0000 C   0  0
    6.4029   10.7945    0.0000 C   0  0
    5.7014   11.1995    0.0000 C   0  0
    5.0000   10.7945    0.0000 C   0  0
    5.7014   12.0094    0.0000 C   0  0
    5.0000   11.6044    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020586

> <Synonyms>
LMST03020586

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020586

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COCCCC(C)(C)O

> <MMDid>
28208

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    9.2381    5.4201    0.0000 C   0  0  1  0  0  0
    8.5104    5.0000    0.0000 C   0  0
    7.7828    5.4201    0.0000 C   0  0  1  0  0  0
    7.7828    6.2603    0.0000 C   0  0
    8.5104    6.6804    0.0000 C   0  0
    8.5104    7.5570    0.0000 C   0  0
    9.2127    7.9625    0.0000 C   0  0
    9.2127    8.7732    0.0000 C   0  0
    8.5104    9.1787    0.0000 C   0  0
    9.2381    6.2603    0.0000 C   0  0
    8.5104    9.9894    0.0000 C   0  0
    9.2127   10.3949    0.0000 C   0  0
    9.9147    9.9894    0.0000 C   0  0  1  0  0  0
    9.9147    9.1787    0.0000 C   0  0  1  0  0  0
   11.3191    9.1787    0.0000 C   0  0
   11.3191    9.9894    0.0000 C   0  0
   10.6169   10.3949    0.0000 C   0  0  2  0  0  0
   10.6169   11.2056    0.0000 C   0  0
   11.3191   11.6110    0.0000 C   0  0
    9.9402    6.6657    0.0000 C   0  0
    7.0807    5.0148    0.0000 O   0  0
    9.9401    5.0148    0.0000 O   0  0
    9.9148   10.8000    0.0000 C   0  0
    9.9149   11.6110    0.0000 C   0  0
    9.2126   11.2054    0.0000 O   0  0
    8.5105   10.8000    0.0000 C   0  0
    7.8084   11.2054    0.0000 C   0  0
    7.1063   10.8000    0.0000 C   0  0
    6.4042   11.2054    0.0000 C   0  0
    5.7020   10.8000    0.0000 C   0  0
    5.0000   11.2054    0.0000 C   0  0
    6.4042   12.0161    0.0000 C   0  0
    5.7020   11.6108    0.0000 O   0  0
    5.7020   12.4215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 30 31  1  0
 29 32  1  0
 29 33  1  0
 32 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020587

> <Synonyms>
LMST03020587

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020587

> <Canonical_Smiles>
CCC(O)(CC)CCCOC[C@]12CCC\C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)\[C@@H]1CC[C@@H]2C(C)C

> <MMDid>
28209

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    9.2362    5.4199    0.0000 C   0  0  1  0  0  0
    8.5089    5.0000    0.0000 C   0  0
    7.7816    5.4199    0.0000 C   0  0  1  0  0  0
    7.7816    6.2598    0.0000 C   0  0
    8.5089    6.6796    0.0000 C   0  0
    8.5089    7.5558    0.0000 C   0  0
    9.2108    7.9611    0.0000 C   0  0
    9.2108    8.7715    0.0000 C   0  0
    8.5089    9.1768    0.0000 C   0  0
    9.2362    6.2598    0.0000 C   0  0
    8.5089    9.9871    0.0000 C   0  0
    9.2108   10.3924    0.0000 C   0  0
    9.9125    9.9871    0.0000 C   0  0  1  0  0  0
    9.9125    9.1768    0.0000 C   0  0  1  0  0  0
   11.3162    9.1768    0.0000 C   0  0
   11.3162    9.9871    0.0000 C   0  0
   10.6144   10.3924    0.0000 C   0  0  2  0  0  0
   10.6144   11.2027    0.0000 C   0  0
   11.3162   11.6079    0.0000 C   0  0
    9.9380    6.6649    0.0000 C   0  0
    7.0798    5.0148    0.0000 O   0  0
    9.9379    5.0148    0.0000 O   0  0
    9.9125   10.7974    0.0000 C   0  0
    9.9127   11.6079    0.0000 C   0  0
    9.2108   11.2026    0.0000 O   0  0
    8.5090   10.7974    0.0000 C   0  0
    7.8071   11.2026    0.0000 C   0  0
    7.1054   10.7974    0.0000 C   0  0
    6.4036   11.2026    0.0000 C   0  0
    5.7018   10.7974    0.0000 C   0  0
    5.0001   11.2026    0.0000 C   0  0
    5.7018    9.9871    0.0000 C   0  0
    5.0000   10.3922    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020588

> <Synonyms>
LMST03020588

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020588

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COCCCCC(C)(C)O

> <MMDid>
28210

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    9.2436    5.4207    0.0000 C   0  0  1  0  0  0
    8.5149    5.0000    0.0000 C   0  0
    7.7864    5.4207    0.0000 C   0  0  1  0  0  0
    7.7864    6.2619    0.0000 C   0  0
    8.5149    6.6826    0.0000 C   0  0
    8.5149    7.5603    0.0000 C   0  0
    9.2181    7.9663    0.0000 C   0  0
    9.2181    8.7780    0.0000 C   0  0
    8.5149    9.1840    0.0000 C   0  0
    9.2436    6.2619    0.0000 C   0  0
    8.5149    9.9958    0.0000 C   0  0
    9.2181   10.4017    0.0000 C   0  0
    9.9210    9.9958    0.0000 C   0  0  1  0  0  0
    9.9210    9.1840    0.0000 C   0  0  1  0  0  0
   11.3272    9.1840    0.0000 C   0  0
   11.3272    9.9958    0.0000 C   0  0
   10.6241   10.4017    0.0000 C   0  0  2  0  0  0
   10.6241   11.2135    0.0000 C   0  0
   11.3272   11.6194    0.0000 C   0  0
    9.9466    6.6678    0.0000 C   0  0
    7.0834    5.0148    0.0000 O   0  0
    9.9465    5.0148    0.0000 O   0  0
    9.9210   10.8074    0.0000 C   0  0
    9.9212   11.6194    0.0000 C   0  0
    9.2181   11.2133    0.0000 O   0  0
    8.5151   10.8074    0.0000 C   0  0
    7.8120   11.2133    0.0000 C   0  0
    7.8120   12.0251    0.0000 C   0  0
    7.1090   12.4310    0.0000 C   0  0
    6.4060   12.0251    0.0000 C   0  0
    6.4060   11.2133    0.0000 C   0  0
    7.1090   10.8074    0.0000 C   0  0
    5.7030   10.8074    0.0000 C   0  0
    5.0000   11.2133    0.0000 C   0  0
    5.7030    9.9958    0.0000 C   0  0
    5.0000   10.4016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 33 31  1  0
 34 33  1  0
 33 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020589

> <Synonyms>
LMST03020589

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020589

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COCc4cccc(c4)C(C)(C)O

> <MMDid>
28211

> <Molecular_Formula>
C32H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.33961

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    9.9502    5.4210    0.0000 C   0  0  1  0  0  0
    9.2210    5.0000    0.0000 C   0  0
    8.4920    5.4210    0.0000 C   0  0  1  0  0  0
    8.4920    6.2629    0.0000 C   0  0
    9.2210    6.6838    0.0000 C   0  0
    9.2210    7.5622    0.0000 C   0  0
    9.9247    7.9684    0.0000 C   0  0
    9.9247    8.7808    0.0000 C   0  0
    9.2210    9.1871    0.0000 C   0  0
    9.9502    6.2629    0.0000 C   0  0
    9.2210    9.9995    0.0000 C   0  0
    9.9247   10.4057    0.0000 C   0  0
   10.6281    9.9995    0.0000 C   0  0  1  0  0  0
   10.6281    9.1871    0.0000 C   0  0  1  0  0  0
   12.0353    9.1871    0.0000 C   0  0
   12.0353    9.9995    0.0000 C   0  0
   11.3318   10.4057    0.0000 C   0  0  2  0  0  0
   11.3318   11.2181    0.0000 C   0  0
   12.0353   11.6243    0.0000 C   0  0
   10.6537    6.6691    0.0000 C   0  0
    7.7885    5.0148    0.0000 O   0  0
   10.6537    5.0148    0.0000 O   0  0
   10.6282   10.8117    0.0000 C   0  0
   10.6283   11.6243    0.0000 C   0  0
    9.9247   11.2179    0.0000 O   0  0
    9.2211   10.8117    0.0000 C   0  0
    8.5176   11.2179    0.0000 C   0  0
    8.5176   12.0303    0.0000 C   0  0
    7.8140   12.4365    0.0000 C   0  0
    7.1105   12.0303    0.0000 C   0  0
    7.1105   11.2179    0.0000 C   0  0
    7.8140   10.8117    0.0000 C   0  0
    6.4070   10.8117    0.0000 C   0  0
    5.7035   11.2179    0.0000 C   0  0
    6.4070    9.9995    0.0000 C   0  0
    5.7035   10.4056    0.0000 O   0  0
    5.0000   10.8118    0.0000 C   0  0
    5.7035    9.5933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 33 31  1  0
 34 33  1  0
 33 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020590

> <Synonyms>
LMST03020590

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020590

> <Canonical_Smiles>
CCC(O)(CC)c1cccc(COC[C@]23CCC\C(=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)\[C@@H]2CC[C@@H]3C(C)C)c1

> <MMDid>
28212

> <Molecular_Formula>
C34H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.37091

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    8.9667    5.4197    0.0000 C   0  0  1  0  0  0
    8.2397    5.0000    0.0000 C   0  0
    7.5128    5.4197    0.0000 C   0  0  1  0  0  0
    7.5128    6.2591    0.0000 C   0  0
    8.2397    6.6788    0.0000 C   0  0
    8.2397    7.5545    0.0000 C   0  0
    8.9413    7.9596    0.0000 C   0  0
    8.9413    8.7696    0.0000 C   0  0
    8.2397    9.1747    0.0000 C   0  0
    8.9667    6.2591    0.0000 C   0  0
    8.2397    9.9846    0.0000 C   0  0
    8.9413   10.3897    0.0000 C   0  0
    9.6427    9.9846    0.0000 C   0  0  1  0  0  0
    9.6427    9.1747    0.0000 C   0  0  1  0  0  0
   11.0457    9.1747    0.0000 C   0  0
   11.0457    9.9846    0.0000 C   0  0
   10.3442   10.3897    0.0000 C   0  0  2  0  0  0
   10.3442   11.1996    0.0000 C   0  0
   11.0457   11.6046    0.0000 C   0  0
    9.6681    6.6641    0.0000 C   0  0
    6.8114    5.0148    0.0000 O   0  0
    9.6681    5.0148    0.0000 O   0  0
    9.6427   10.7945    0.0000 C   0  0
    9.6428   11.6046    0.0000 C   0  0
    8.9413   11.1995    0.0000 O   0  0
    8.2398   10.7945    0.0000 C   0  0
    7.4299   10.7945    0.0000 C   0  0
    6.6199   10.7945    0.0000 C   0  0
    5.8100   10.7945    0.0000 C   0  0
    5.4050   11.4959    0.0000 C   0  0
    5.4050   10.0931    0.0000 C   0  0
    5.0000   10.7945    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 26 27  1  0
 27 28  3  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020591

> <Synonyms>
LMST03020591

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020591

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COCC#CC(C)(C)O

> <MMDid>
28213

> <Molecular_Formula>
C28H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.30831

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    9.3759    5.4201    0.0000 C   0  0  1  0  0  0
    8.6482    5.0000    0.0000 C   0  0
    7.9206    5.4201    0.0000 C   0  0  1  0  0  0
    7.9206    6.2603    0.0000 C   0  0
    8.6482    6.6804    0.0000 C   0  0
    8.6482    7.5570    0.0000 C   0  0
    9.3504    7.9625    0.0000 C   0  0
    9.3504    8.7732    0.0000 C   0  0
    8.6482    9.1787    0.0000 C   0  0
    9.3759    6.2603    0.0000 C   0  0
    8.6482    9.9894    0.0000 C   0  0
    9.3504   10.3949    0.0000 C   0  0
   10.0525    9.9894    0.0000 C   0  0  1  0  0  0
   10.0525    9.1787    0.0000 C   0  0  1  0  0  0
   11.4569    9.1787    0.0000 C   0  0
   11.4569    9.9894    0.0000 C   0  0
   10.7547   10.3949    0.0000 C   0  0  2  0  0  0
   10.7547   11.2056    0.0000 C   0  0
   11.4568   11.6110    0.0000 C   0  0
   10.0780    6.6657    0.0000 C   0  0
    7.2185    5.0148    0.0000 O   0  0
   10.0779    5.0148    0.0000 O   0  0
   10.0525   10.8001    0.0000 C   0  0
   10.0526   11.6110    0.0000 C   0  0
    9.3504   11.2054    0.0000 O   0  0
    8.6483   10.8001    0.0000 C   0  0
    7.8375   10.8001    0.0000 C   0  0
    7.0268   10.8001    0.0000 C   0  0
    6.2160   10.8001    0.0000 C   0  0
    5.8107   11.5022    0.0000 C   0  0
    5.8107   10.0980    0.0000 C   0  0
    5.4053   10.8001    0.0000 O   0  0
    5.0000   10.0980    0.0000 C   0  0
    5.0000   11.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 26 27  1  0
 27 28  3  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 31 33  1  0
 30 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020592

> <Synonyms>
LMST03020592

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020592

> <Canonical_Smiles>
CCC(O)(CC)C#CCOC[C@]12CCC\C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)\[C@@H]1CC[C@@H]2C(C)C

> <MMDid>
28214

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    9.5619    5.4199    0.0000 C   0  0  1  0  0  0
    8.8346    5.0000    0.0000 C   0  0
    8.1073    5.4199    0.0000 C   0  0  1  0  0  0
    8.1073    6.2598    0.0000 C   0  0
    8.8346    6.6796    0.0000 C   0  0
    8.8346    7.5558    0.0000 C   0  0
    9.5365    7.9611    0.0000 C   0  0
    9.5365    8.7715    0.0000 C   0  0
    8.8346    9.1768    0.0000 C   0  0
    9.5619    6.2598    0.0000 C   0  0
    8.8346    9.9871    0.0000 C   0  0
    9.5365   10.3924    0.0000 C   0  0
   10.2382    9.9871    0.0000 C   0  0  1  0  0  0
   10.2382    9.1768    0.0000 C   0  0  1  0  0  0
   11.6419    9.1768    0.0000 C   0  0
   11.6419    9.9871    0.0000 C   0  0
   10.9401   10.3924    0.0000 C   0  0  2  0  0  0
   10.9401   11.2027    0.0000 C   0  0
   11.6419   11.6079    0.0000 C   0  0
   10.2637    6.6649    0.0000 C   0  0
    7.4055    5.0148    0.0000 O   0  0
   10.2636    5.0148    0.0000 O   0  0
   10.2382   10.7974    0.0000 C   0  0
   10.2384   11.6079    0.0000 C   0  0
    9.5365   11.2026    0.0000 O   0  0
    8.8347   10.7974    0.0000 C   0  0
    8.0243   10.7974    0.0000 C   0  0
    7.2140   10.7974    0.0000 C   0  0
    6.4036   10.7974    0.0000 C   0  0
    5.7018   11.2026    0.0000 C   0  0
    5.0000   10.7974    0.0000 C   0  0
    5.7018   12.0129    0.0000 C   0  0
    5.0000   11.6077    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 26 27  1  0
 27 28  3  0
 28 29  1  0
 30 29  1  0
 31 30  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020593

> <Synonyms>
LMST03020593

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020593

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COCC#CCC(C)(C)O

> <MMDid>
28215

> <Molecular_Formula>
C29H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.32396

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    9.6705    5.4199    0.0000 C   0  0  1  0  0  0
    8.9431    5.0000    0.0000 C   0  0
    8.2158    5.4199    0.0000 C   0  0  1  0  0  0
    8.2158    6.2598    0.0000 C   0  0
    8.9431    6.6796    0.0000 C   0  0
    8.9431    7.5558    0.0000 C   0  0
    9.6450    7.9611    0.0000 C   0  0
    9.6450    8.7715    0.0000 C   0  0
    8.9431    9.1768    0.0000 C   0  0
    9.6705    6.2598    0.0000 C   0  0
    8.9431    9.9871    0.0000 C   0  0
    9.6450   10.3924    0.0000 C   0  0
   10.3467    9.9871    0.0000 C   0  0  1  0  0  0
   10.3467    9.1768    0.0000 C   0  0  1  0  0  0
   11.7505    9.1768    0.0000 C   0  0
   11.7505    9.9871    0.0000 C   0  0
   11.0487   10.3924    0.0000 C   0  0  2  0  0  0
   11.0487   11.2027    0.0000 C   0  0
   11.7505   11.6079    0.0000 C   0  0
   10.3723    6.6649    0.0000 C   0  0
    7.5141    5.0148    0.0000 O   0  0
   10.3722    5.0148    0.0000 O   0  0
   10.3468   10.7974    0.0000 C   0  0
   10.3469   11.6079    0.0000 C   0  0
    9.6450   11.2025    0.0000 O   0  0
    8.9432   10.7974    0.0000 C   0  0
    8.2414   11.2025    0.0000 C   0  0
    7.4311   11.2025    0.0000 C   0  0
    6.6207   11.2025    0.0000 C   0  0
    5.8104   11.2025    0.0000 C   0  0
    5.4052   10.5008    0.0000 C   0  0
    5.4052   11.9043    0.0000 C   0  0
    5.0000   11.2025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 17 18  1  1
 19 18  1  0
 10 20  2  0
  3 21  1  6
  1 22  1  1
 13 23  1  1
 18 24  1  0
 25 23  1  0
 26 25  1  0
 27 26  1  0
 27 28  1  0
 28 29  3  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020594

> <Synonyms>
LMST03020594

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020594

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12COCCC#CC(C)(C)O

> <MMDid>
28216

> <Molecular_Formula>
C29H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.32396

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6490    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0149    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.7917   10.4248    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020595

> <Synonyms>
LMST03020595

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020595

> <Canonical_Smiles>
C[C@H](CC\C=C\CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28217

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1693    5.4225    0.0000 C   0  0  1  0  0  0
    6.4376    5.0000    0.0000 C   0  0
    5.7059    5.4225    0.0000 C   0  0  1  0  0  0
    5.7059    6.2673    0.0000 C   0  0
    6.4376    6.6897    0.0000 C   0  0
    6.4376    7.5712    0.0000 C   0  0
    7.1437    7.9789    0.0000 C   0  0
    7.1437    8.7941    0.0000 C   0  0
    6.4376    9.2018    0.0000 C   0  0
    7.1693    6.2673    0.0000 C   0  0
    6.4376   10.0171    0.0000 C   0  0
    7.1437   10.4247    0.0000 C   0  0
    7.8497   10.0171    0.0000 C   0  0  1  0  0  0
    7.8497    9.2018    0.0000 C   0  0  1  0  0  0
    9.2618    9.2018    0.0000 C   0  0
    9.2618   10.0171    0.0000 C   0  0
    8.5558   10.4247    0.0000 C   0  0  2  0  0  0
    7.8497   10.6490    0.0000 C   0  0
    8.5558   11.2399    0.0000 C   0  0  1  0  0  0
    9.2618   11.6476    0.0000 C   0  0
    9.9678   11.2399    0.0000 C   0  0
   10.6738   11.6476    0.0000 C   0  0
   11.3798   11.2399    0.0000 C   0  0
   12.0858   11.6476    0.0000 C   0  0
    7.7683   11.4510    0.0000 C   0  0
    5.0000    5.0149    0.0000 O   0  0
    7.8752    6.6749    0.0000 C   0  0
    7.8753    5.0149    0.0000 O   0  0
   12.7917   11.2400    0.0000 C   0  0
   12.7917   10.4248    0.0000 C   0  0
   13.4977   11.6476    0.0000 C   0  0
   13.4978   10.8324    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  2  0
 19 25  1  6
  3 26  1  6
 10 27  2  0
  1 28  1  1
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020596

> <Synonyms>
LMST03020596

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020596

> <Canonical_Smiles>
C[C@H](CCC\C=C\C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28218

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0  1  0  0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    8.5681    6.3616    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 28  1  1
  3 29  1  6
 19 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020597

> <Synonyms>
LMST03020597

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020597

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)[C@@H]3CO)\CCC[C@]12C

> <MMDid>
28219

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.2376    5.4539    0.0000 C   0  0  1  0  0  0
    6.4514    5.0000    0.0000 C   0  0
    5.6653    5.4539    0.0000 C   0  0  1  0  0  0
    5.6653    6.3616    0.0000 C   0  0
    6.4514    6.8155    0.0000 C   0  0
    6.4514    7.7626    0.0000 C   0  0
    7.2101    8.2006    0.0000 C   0  0
    7.2101    9.0765    0.0000 C   0  0
    6.4514    9.5146    0.0000 C   0  0
    7.2376    6.3616    0.0000 C   0  0  2  0  0  0
    6.4514   10.3905    0.0000 C   0  0
    7.2101   10.8286    0.0000 C   0  0
    7.9685   10.3905    0.0000 C   0  0  1  0  0  0
    7.9685    9.5146    0.0000 C   0  0  1  0  0  0
    9.4858    9.5146    0.0000 C   0  0
    9.4858   10.3905    0.0000 C   0  0
    8.7272   10.8286    0.0000 C   0  0  2  0  0  0
    7.9685   11.0695    0.0000 C   0  0
    7.9028    6.7458    0.0000 C   0  0
    8.7272   11.5293    0.0000 C   0  0  2  0  0  0
    8.0139   11.7204    0.0000 C   0  0
    9.3341   11.8797    0.0000 C   0  0
    9.9410   11.5293    0.0000 C   0  0
   10.5479   11.8797    0.0000 C   0  0
   11.1546   11.5293    0.0000 C   0  0
   11.7616   11.8797    0.0000 C   0  0
   11.1546   10.9377    0.0000 C   0  0
    7.9028    5.0698    0.0000 O   0  0
    5.0000    5.0698    0.0000 O   0  0
    8.5681    6.3616    0.0000 O   0  0
   11.8199   11.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  6
 20 21  1  6
  1 28  1  1
  3 29  1  6
 19 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020598

> <Synonyms>
LMST03020598

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020598

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)[C@H]3CO)\CCC[C@]12C

> <MMDid>
28220

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1278    5.4144    0.0000 C   0  0  1  0  0  0
    6.4101    5.0000    0.0000 C   0  0
    5.6924    5.4144    0.0000 C   0  0  1  0  0  0
    5.6924    6.2430    0.0000 C   0  0
    6.4101    6.6573    0.0000 C   0  0
    6.4101    7.5218    0.0000 C   0  0
    7.1026    7.9217    0.0000 C   0  0
    7.1026    8.7213    0.0000 C   0  0
    6.4101    9.1212    0.0000 C   0  0
    7.1278    6.2430    0.0000 C   0  0
    6.4101    9.9208    0.0000 C   0  0
    7.1026   10.3207    0.0000 C   0  0
    7.7950    9.9208    0.0000 C   0  0  1  0  0  0
    7.7950    9.1212    0.0000 C   0  0  1  0  0  0
    9.1801    9.1212    0.0000 C   0  0
    9.1801    9.9208    0.0000 C   0  0
    8.4876   10.3207    0.0000 C   0  0  2  0  0  0
    7.7950   10.5406    0.0000 C   0  0
    8.4876   11.1203    0.0000 C   0  0  1  0  0  0
    9.1801   11.5200    0.0000 C   0  0
    9.8726   11.1203    0.0000 C   0  0  1  0  0  0
   10.5650   11.5200    0.0000 C   0  0
   11.2574   11.1203    0.0000 C   0  0
   11.9499   11.5200    0.0000 C   0  0
   11.2574   10.3207    0.0000 C   0  0
    7.7153   11.3272    0.0000 C   0  0
    7.8202    6.6428    0.0000 C   0  0
    5.0000    5.0146    0.0000 O   0  0
    7.8201    5.0146    0.0000 O   0  0
    9.8726   10.3207    0.0000 O   0  0
   11.9499    9.9209    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  2  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 21 30  1  1
 30 25  1  0
 25 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020599

> <Synonyms>
LMST03020599

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020599

> <Canonical_Smiles>
C[C@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28221

> <Molecular_Formula>
C27H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.27701

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1278    5.4144    0.0000 C   0  0  1  0  0  0
    6.4101    5.0000    0.0000 C   0  0
    5.6924    5.4144    0.0000 C   0  0  1  0  0  0
    5.6924    6.2430    0.0000 C   0  0
    6.4101    6.6573    0.0000 C   0  0
    6.4101    7.5218    0.0000 C   0  0
    7.1026    7.9217    0.0000 C   0  0
    7.1026    8.7213    0.0000 C   0  0
    6.4101    9.1212    0.0000 C   0  0
    7.1278    6.2430    0.0000 C   0  0
    6.4101    9.9208    0.0000 C   0  0
    7.1026   10.3207    0.0000 C   0  0
    7.7950    9.9208    0.0000 C   0  0  1  0  0  0
    7.7950    9.1212    0.0000 C   0  0  1  0  0  0
    9.1801    9.1212    0.0000 C   0  0
    9.1801    9.9208    0.0000 C   0  0
    8.4876   10.3207    0.0000 C   0  0  2  0  0  0
    7.7950   10.5406    0.0000 C   0  0
    8.4876   11.1203    0.0000 C   0  0  1  0  0  0
    9.1801   11.5200    0.0000 C   0  0
    9.8726   11.1203    0.0000 C   0  0  2  0  0  0
   10.5650   11.5200    0.0000 C   0  0
   11.2574   11.1203    0.0000 C   0  0
   11.9499   11.5200    0.0000 C   0  0
   11.2574   10.3207    0.0000 C   0  0
    7.7153   11.3272    0.0000 C   0  0
    7.8202    6.6428    0.0000 C   0  0
    5.0000    5.0146    0.0000 O   0  0
    7.8201    5.0146    0.0000 O   0  0
    9.8726   10.3207    0.0000 O   0  0
   11.9499    9.9209    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  2  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 21 30  1  6
 30 25  1  0
 25 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020600

> <Synonyms>
LMST03020600

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020600

> <Canonical_Smiles>
C[C@H](C[C@@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28222

> <Molecular_Formula>
C27H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.27701

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.2371    0.0000 C   0  0  1  0  0  0
    6.4372    5.8149    0.0000 C   0  0  1  0  0  0
    5.7057    6.2371    0.0000 C   0  0  1  0  0  0
    5.7057    7.0818    0.0000 C   0  0
    6.4372    7.5040    0.0000 C   0  0
    6.4372    8.3852    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    7.1430    9.6077    0.0000 C   0  0
    6.4372   10.0152    0.0000 C   0  0
    7.1686    7.0818    0.0000 C   0  0
    6.4372   10.8302    0.0000 C   0  0
    7.1430   11.2378    0.0000 C   0  0
    7.8487   10.8302    0.0000 C   0  0  1  0  0  0
    7.8487   10.0152    0.0000 C   0  0  1  0  0  0
    9.2604   10.0152    0.0000 C   0  0
    9.2604   10.8302    0.0000 C   0  0
    8.5546   11.2378    0.0000 C   0  0  2  0  0  0
    7.8487   11.4619    0.0000 C   0  0
    8.5546   12.0527    0.0000 C   0  0  1  0  0  0
    9.2604   12.4602    0.0000 C   0  0
    9.9662   12.0527    0.0000 C   0  0
   10.6719   12.4602    0.0000 C   0  0
   11.3777   12.0527    0.0000 C   0  0
   12.0835   12.4602    0.0000 C   0  0
   11.3777   11.2378    0.0000 C   0  0
    7.7674   12.2637    0.0000 C   0  0
    7.8744    7.4893    0.0000 C   0  0
    5.0000    5.8297    0.0000 O   0  0
    7.8743    5.8297    0.0000 O   0  0
   12.0835   11.6453    0.0000 O   0  0
    6.4372    5.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020601

> <Synonyms>
LMST03020601

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020601

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](Cl)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28223

> <Molecular_Formula>
C27H43ClO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.29007271

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1686    6.2371    0.0000 C   0  0  1  0  0  0
    6.4372    5.8149    0.0000 C   0  0  1  0  0  0
    5.7057    6.2371    0.0000 C   0  0  1  0  0  0
    5.7057    7.0818    0.0000 C   0  0
    6.4372    7.5040    0.0000 C   0  0
    6.4372    8.3852    0.0000 C   0  0
    7.1430    8.7928    0.0000 C   0  0
    7.1430    9.6077    0.0000 C   0  0
    6.4372   10.0152    0.0000 C   0  0
    7.1686    7.0818    0.0000 C   0  0
    6.4372   10.8302    0.0000 C   0  0
    7.1430   11.2378    0.0000 C   0  0
    7.8487   10.8302    0.0000 C   0  0  1  0  0  0
    7.8487   10.0152    0.0000 C   0  0  1  0  0  0
    9.2604   10.0152    0.0000 C   0  0
    9.2604   10.8302    0.0000 C   0  0
    8.5546   11.2378    0.0000 C   0  0  2  0  0  0
    7.8487   11.4619    0.0000 C   0  0
    8.5546   12.0527    0.0000 C   0  0  1  0  0  0
    9.2604   12.4602    0.0000 C   0  0
    9.9662   12.0527    0.0000 C   0  0
   10.6719   12.4602    0.0000 C   0  0
   11.3777   12.0527    0.0000 C   0  0
   12.0835   12.4602    0.0000 C   0  0
   11.3777   11.2378    0.0000 C   0  0
    7.7674   12.2637    0.0000 C   0  0
    7.8744    7.4893    0.0000 C   0  0
    5.0000    5.8297    0.0000 O   0  0
    7.8743    5.8297    0.0000 O   0  0
   12.0835   11.6453    0.0000 O   0  0
    6.4372    5.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020602

> <Synonyms>
LMST03020602

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020602

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@@H](F)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28224

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1694    6.6452    0.0000 C   0  0  1  0  0  0
    6.4376    6.2228    0.0000 C   0  0  1  0  0  0
    5.7060    6.6452    0.0000 C   0  0  1  0  0  0
    5.7060    7.4900    0.0000 C   0  0
    6.4376    7.9125    0.0000 C   0  0
    6.4376    8.7939    0.0000 C   0  0
    7.1437    9.2016    0.0000 C   0  0
    7.1437   10.0168    0.0000 C   0  0
    6.4376   10.4245    0.0000 C   0  0
    7.1694    7.4900    0.0000 C   0  0
    6.4376   11.2397    0.0000 C   0  0
    7.1437   11.6475    0.0000 C   0  0
    7.8497   11.2397    0.0000 C   0  0  1  0  0  0
    7.8497   10.4245    0.0000 C   0  0  1  0  0  0
    9.2619   10.4245    0.0000 C   0  0
    9.2619   11.2397    0.0000 C   0  0
    8.5558   11.6475    0.0000 C   0  0  2  0  0  0
    7.8497   11.8717    0.0000 C   0  0
    8.5558   12.4627    0.0000 C   0  0  1  0  0  0
    9.2618   12.8703    0.0000 C   0  0
    9.9678   12.4627    0.0000 C   0  0
   10.6738   12.8703    0.0000 C   0  0
   11.3798   12.4627    0.0000 C   0  0
   12.0858   12.8703    0.0000 C   0  0
   11.3798   11.6475    0.0000 C   0  0
    7.7684   12.6737    0.0000 C   0  0
    7.8753    7.8976    0.0000 C   0  0
    5.0000    6.2376    0.0000 O   0  0
    7.8753    6.2376    0.0000 O   0  0
   12.0858   12.0551    0.0000 O   0  0
    6.4376    5.4076    0.0000 O   0  0
    7.1436    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
  1 29  1  1
 23 30  1  0
  2 31  1  6
 31 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020603

> <Synonyms>
LMST03020603

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020603

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)C\C(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)\C(=C)[C@H]1O

> <MMDid>
28225

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    7.1599    5.4206    0.0000 C   0  0  1  0  0  0
    6.4314    5.0000    0.0000 C   0  0
    5.7029    5.4206    0.0000 C   0  0  1  0  0  0
    5.7029    6.2618    0.0000 C   0  0
    6.4314    6.6823    0.0000 C   0  0
    6.4314    7.5599    0.0000 C   0  0
    7.1344    7.9659    0.0000 C   0  0
    7.1344    8.7775    0.0000 C   0  0
    6.4314    9.1835    0.0000 C   0  0
    7.1599    6.2618    0.0000 C   0  0
    6.4314    9.9951    0.0000 C   0  0
    7.1344   10.4010    0.0000 C   0  0
    7.8372    9.9951    0.0000 C   0  0  1  0  0  0
    7.8372    9.1835    0.0000 C   0  0  1  0  0  0
    9.2432    9.1835    0.0000 C   0  0
    9.2432    9.9951    0.0000 C   0  0
    8.5403   10.4010    0.0000 C   0  0  2  0  0  0
    7.8372   10.6242    0.0000 C   0  0
    8.5403   11.2127    0.0000 C   0  0
    5.0000    5.0148    0.0000 O   0  0
    7.8627    5.0148    0.0000 O   0  0
    9.2431   11.6185    0.0000 O   0  0
    7.8374   11.6185    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  1
  3 20  1  6
  1 21  1  1
 19 22  2  0
 19 23  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020604

> <Synonyms>
LMST03020604

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020604

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28226

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2285    5.4521    0.0000 C   0  0
    6.4456    5.0000    0.0000 C   0  0
    5.6626    5.4521    0.0000 C   0  0
    5.6626    6.3562    0.0000 C   0  0
    6.4456    6.8082    0.0000 C   0  0
    6.4456    7.7514    0.0000 C   0  0
    7.2011    8.1877    0.0000 C   0  0
    7.2011    9.0602    0.0000 C   0  0  2  0  0  0
    6.4456    9.4965    0.0000 C   0  0
    7.2285    6.3562    0.0000 C   0  0
    6.4456   10.3689    0.0000 C   0  0
    7.2011   10.8052    0.0000 C   0  0
    7.9567   10.3689    0.0000 C   0  0  1  0  0  0
    7.9567    9.4965    0.0000 C   0  0  1  0  0  0
    9.4678    9.4965    0.0000 C   0  0
    9.4678   10.3689    0.0000 C   0  0
    8.7122   10.8052    0.0000 C   0  0  2  0  0  0
    7.9567   11.0450    0.0000 C   0  0
    7.8911    6.7387    0.0000 C   0  0
    8.7122   11.5030    0.0000 C   0  0  2  0  0  0
    8.0017   11.6934    0.0000 C   0  0
    9.3167   11.8520    0.0000 C   0  0
    9.9211   11.5030    0.0000 C   0  0
   10.5256   11.8520    0.0000 C   0  0
   11.1298   11.5030    0.0000 C   0  0
   11.7344   11.8520    0.0000 C   0  0
   11.1298   10.9139    0.0000 C   0  0
    5.0000    5.0695    0.0000 O   0  0
    5.7829    9.1139    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  2  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  0
 20 21  1  6
  3 28  1  0
  9 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020605

> <Synonyms>
LMST03020605

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020605

> <Canonical_Smiles>
CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C

> <MMDid>
28227

> <Molecular_Formula>
C27H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.30283

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    6.4272    9.9507    0.0000 C   0  0
    6.4272    9.1250    0.0000 C   0  0
    7.1423    8.7121    0.0000 C   0  0
    7.8573    9.1250    0.0000 C   0  0  1  0  0  0
    7.8573    9.9507    0.0000 C   0  0  2  0  0  0
    7.1423   10.3635    0.0000 C   0  0
    8.6426    8.8699    0.0000 C   0  0
    9.1279    9.5378    0.0000 C   0  0
    8.6426   10.2058    0.0000 C   0  0
    7.1423    7.8898    0.0000 C   0  0
    8.6426   11.0315    0.0000 C   0  0  1  0  0  0
    9.3576   11.4443    0.0000 C   0  0
    7.9304   11.4426    0.0000 C   0  0
    7.8573   10.7763    0.0000 C   0  0
   10.0727   11.0315    0.0000 C   0  0
   10.7877   11.4443    0.0000 C   0  0
    6.4272    7.4770    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  1  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    7.8544    5.0016    0.0000 O   0  0
   11.5028   11.0315    0.0000 C   0  0
   12.2178   11.4443    0.0000 C   0  0
   11.5028   10.2090    0.0000 C   0  0
   10.7877   12.2666    0.0000 O   0  0
    7.8544    6.6497    0.0000 C   0  0
   12.2178   10.6186    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 12 15  1  0
 16 15  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 20 24  1  6
 22 25  1  1
 16 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  2  0
 23 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020608

> <Synonyms>
LMST03020608

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020608

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28228

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    6.4271    9.9502    0.0000 C   0  0
    6.4271    9.1246    0.0000 C   0  0
    7.1421    8.7118    0.0000 C   0  0
    7.8570    9.1246    0.0000 C   0  0  1  0  0  0
    7.8570    9.9502    0.0000 C   0  0  2  0  0  0
    7.1421   10.3630    0.0000 C   0  0
    8.6422    8.8695    0.0000 C   0  0
    9.1275    9.5374    0.0000 C   0  0
    8.6422   10.2053    0.0000 C   0  0
    7.1421    7.8896    0.0000 C   0  0
    8.6422   11.0309    0.0000 C   0  0  1  0  0  0
    9.3572   11.4437    0.0000 C   0  0
    7.9301   11.4420    0.0000 C   0  0
    7.8570   10.7758    0.0000 C   0  0
   10.0722   11.0309    0.0000 C   0  0
   10.7872   11.4437    0.0000 C   0  0
    6.4271    7.4768    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0  1  0  0  0
    7.1421    6.2384    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8542    5.0017    0.0000 O   0  0
   11.5021   11.0309    0.0000 C   0  0
   12.2171   11.4437    0.0000 C   0  0
   11.5021   10.2087    0.0000 C   0  0
   10.7872   12.2660    0.0000 O   0  0
   12.2171   10.6181    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 12 15  1  0
 16 15  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 20 24  1  6
 22 25  1  1
 16 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  2  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020609

> <Synonyms>
LMST03020609

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020609

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)(C)O)C1=CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28229

> <Molecular_Formula>
C26H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.29266

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    8.5668   13.2506    0.0000 C   0  0
    8.5668   12.4249    0.0000 C   0  0
    9.2819   12.0120    0.0000 C   0  0
    9.9970   12.4249    0.0000 C   0  0  1  0  0  0
    9.9970   13.2506    0.0000 C   0  0  2  0  0  0
    9.2819   13.6634    0.0000 C   0  0
   10.7823   12.1697    0.0000 C   0  0
   11.2677   12.8377    0.0000 C   0  0
   10.7823   13.5057    0.0000 C   0  0  2  0  0  0
    9.2819   11.1896    0.0000 C   0  0
   10.7823   14.3315    0.0000 C   0  0  1  0  0  0
   11.4974   14.7443    0.0000 C   0  0
   10.0701   14.7427    0.0000 C   0  0
    9.9970   14.0763    0.0000 C   0  0
    8.5668   10.7767    0.0000 C   0  0
    8.5668    9.9510    0.0000 C   0  0
    7.8517    9.5382    0.0000 C   0  0
    7.8517    8.7124    0.0000 C   0  0  2  0  0  0
    8.5668    8.2996    0.0000 C   0  0
    9.2819    8.7124    0.0000 C   0  0
    9.2819    9.5382    0.0000 C   0  0
    7.1395    8.3012    0.0000 O   0  0
   12.2125   14.3315    0.0000 C   0  0
   12.9276   14.7443    0.0000 C   0  0
   13.6427   14.3315    0.0000 C   0  0
   14.3578   14.7443    0.0000 C   0  0
   13.6427   13.5091    0.0000 C   0  0
    7.1395    7.4755    0.0000 C   0  0  2  0  0  0
    6.4244    7.0626    0.0000 O   0  0
    6.4244    6.2369    0.0000 C   0  0  1  0  0  0
    7.1395    5.8241    0.0000 C   0  0  2  0  0  0
    7.8546    6.2369    0.0000 C   0  0  1  0  0  0
    7.8546    7.0626    0.0000 C   0  0  1  0  0  0
    5.7122    5.8257    0.0000 C   0  0
    7.1395    5.0016    0.0000 O   0  0
    8.5668    7.4738    0.0000 O   0  0
    8.5668    5.8257    0.0000 O   0  0
    5.7122    5.0000    0.0000 O   0  0
    5.0000    6.2369    0.0000 O   0  0
    9.9941    9.9494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  6
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 28 22  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 30 34  1  1
 31 35  1  6
 33 36  1  6
 32 37  1  1
 34 38  1  0
 34 39  2  0
 21 40  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020610

> <Synonyms>
LMST03020610

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020610

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)\CCC[C@]12C

> <MMDid>
28230

> <Molecular_Formula>
C33H52O7

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.371305

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    7.8546   13.2505    0.0000 C   0  0
    7.8546   12.4248    0.0000 C   0  0
    8.5697   12.0120    0.0000 C   0  0
    9.2847   12.4248    0.0000 C   0  0  1  0  0  0
    9.2847   13.2505    0.0000 C   0  0  2  0  0  0
    8.5697   13.6634    0.0000 C   0  0
   10.0700   12.1697    0.0000 C   0  0
   10.5554   12.8377    0.0000 C   0  0
   10.0700   13.5057    0.0000 C   0  0  2  0  0  0
    8.5697   11.1896    0.0000 C   0  0
   10.0700   14.3314    0.0000 C   0  0  1  0  0  0
   10.7851   14.7442    0.0000 C   0  0
    9.3578   14.7426    0.0000 C   0  0
    9.2847   14.0762    0.0000 C   0  0
    7.8546   10.7767    0.0000 C   0  0
    7.8546    9.9510    0.0000 C   0  0
    7.1395    9.5381    0.0000 C   0  0
    7.1395    8.7124    0.0000 C   0  0  2  0  0  0
    7.8546    8.2995    0.0000 C   0  0
    8.5697    8.7124    0.0000 C   0  0  1  0  0  0
    8.5697    9.5381    0.0000 C   0  0
    6.4273    8.3013    0.0000 O   0  0
   11.5002   14.3314    0.0000 C   0  0
   12.2153   14.7442    0.0000 C   0  0
   12.9304   14.3314    0.0000 C   0  0
   13.6455   14.7442    0.0000 C   0  0
   12.9304   13.5090    0.0000 C   0  0
    6.4273    7.4756    0.0000 C   0  0  2  0  0  0
    5.7122    7.0626    0.0000 O   0  0
    5.7122    6.2369    0.0000 C   0  0  1  0  0  0
    6.4273    5.8240    0.0000 C   0  0  2  0  0  0
    7.1424    6.2369    0.0000 C   0  0  1  0  0  0
    7.1424    7.0626    0.0000 C   0  0  1  0  0  0
    5.0000    5.8257    0.0000 C   0  0
    6.4273    5.0017    0.0000 O   0  0
    7.8546    7.4738    0.0000 O   0  0
    7.8546    5.8257    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
    9.2819    9.9493    0.0000 C   0  0
   13.6455   13.9185    0.0000 O   0  0
    9.2819    8.3013    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  6
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 28 22  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 30 34  1  1
 31 35  1  6
 33 36  1  6
 32 37  1  1
 34 38  1  0
 21 39  2  0
 25 40  1  0
 20 41  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020611

> <Synonyms>
LMST03020611

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020611

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](C[C@H](O)C3=C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\CCC[C@]12C

> <MMDid>
28231

> <Molecular_Formula>
C33H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.38187

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    9.2871    8.7119    0.0000 C   0  0
   10.0021    9.1247    0.0000 C   0  0  1  0  0  0
   10.0021    9.9504    0.0000 C   0  0  2  0  0  0
    9.2871   10.3632    0.0000 C   0  0
    8.5721    9.9504    0.0000 C   0  0
    8.5721    9.1247    0.0000 C   0  0
   10.7873    8.8696    0.0000 C   0  0
   11.2726    9.5375    0.0000 C   0  0
   10.7873   10.2055    0.0000 C   0  0  2  0  0  0
   10.0021   10.7760    0.0000 C   0  0
   10.7873   11.0311    0.0000 C   0  0  1  0  0  0
   11.4995   11.4422    0.0000 C   0  0
   12.2145   11.0294    0.0000 C   0  0
   12.9295   11.4422    0.0000 C   0  0
   13.6445   11.0294    0.0000 C   0  0
    9.2871    7.8896    0.0000 C   0  0
   10.0752   11.4422    0.0000 C   0  0
   14.3595   11.4422    0.0000 C   0  0
   13.6445   10.2071    0.0000 C   0  0
    8.5721    7.4768    0.0000 C   0  0
    8.5721    6.6512    0.0000 C   0  0
    7.8571    6.2384    0.0000 C   0  0
    7.8571    5.4128    0.0000 C   0  0  2  0  0  0
    8.5721    5.0000    0.0000 C   0  0
    9.2871    5.4128    0.0000 C   0  0
    9.2871    6.2384    0.0000 C   0  0
    9.9992    6.6496    0.0000 C   0  0
    7.1450    5.0017    0.0000 O   0  0
   14.3595   10.6166    0.0000 O   0  0
    6.4300    5.4145    0.0000 C   0  0
    5.7150    5.0017    0.0000 C   0  0
    5.0000    5.4145    0.0000 Br  0  0
    6.4300    6.2368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  6
 15 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 23 28  1  6
 15 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020612

> <Synonyms>
LMST03020612

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020612

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OC(=O)CBr)\CCC[C@]12C

> <MMDid>
28232

> <Molecular_Formula>
C29H45BrO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.2552076

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    6.4270    7.4734    0.0000 C   0  0
    7.1420    7.8862    0.0000 C   0  0
    7.1420    8.7084    0.0000 C   0  0
    7.8570    9.1212    0.0000 C   0  0  1  0  0  0
    7.8570    9.9467    0.0000 C   0  0  2  0  0  0
    7.1420   10.3595    0.0000 C   0  0
    6.4270    9.9467    0.0000 C   0  0
    6.4270    9.1212    0.0000 C   0  0
    8.6421    8.8661    0.0000 C   0  0
    9.1274    9.5340    0.0000 C   0  0
    8.6421   10.2019    0.0000 C   0  0  2  0  0  0
    8.6421   11.0274    0.0000 C   0  0  2  0  0  0
    7.9272   11.4402    0.0000 C   0  0
    9.3571   11.4402    0.0000 C   0  0
   10.0721   11.0274    0.0000 C   0  0
   10.7870   11.4402    0.0000 C   0  0
   11.5020   11.0274    0.0000 C   0  0
   12.2169   11.4402    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8541    6.6495    0.0000 C   0  0
    7.8541    5.0017    0.0000 O   0  0
    7.8570   10.7723    0.0000 C   0  0
   11.5020   10.2052    0.0000 C   0  0
   12.2169   10.6146    0.0000 O   0  0
    7.2122   11.0274    0.0000 C   0  0
    6.4972   11.4402    0.0000 C   0  0
    5.7823   11.0274    0.0000 C   0  0
    5.0673   11.4402    0.0000 C   0  0
    5.7823   10.2052    0.0000 C   0  0
    5.0673   10.6146    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 26  2  0
  2 25  1  6
  4 27  1  1
 17 18  1  0
 11 28  1  1
 23 29  1  0
 23 30  1  0
 19 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020613

> <Synonyms>
LMST03020613

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020613

> <Canonical_Smiles>
CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28233

> <Molecular_Formula>
C32H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.40221

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    6.4270    9.9501    0.0000 C   0  0
    6.4270    9.1245    0.0000 C   0  0
    7.1420    8.7117    0.0000 C   0  0
    7.8570    9.1245    0.0000 C   0  0  1  0  0  0
    7.8570    9.9501    0.0000 C   0  0  2  0  0  0
    7.1420   10.3629    0.0000 C   0  0
    8.6421    8.8694    0.0000 C   0  0
    9.1274    9.5373    0.0000 C   0  0
    8.6421   10.2052    0.0000 C   0  0  2  0  0  0
    7.1420    7.8895    0.0000 C   0  0
    8.6421   11.0308    0.0000 C   0  0  2  0  0  0
    9.3571   11.4435    0.0000 C   0  0
    7.9301   11.4419    0.0000 C   0  0
    7.8570   10.7757    0.0000 C   0  0
    6.4270    7.4767    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8541    5.0017    0.0000 O   0  0
   10.0721   11.0308    0.0000 S   0  0
   10.7870   11.4435    0.0000 C   0  0
   11.5020   11.0308    0.0000 C   0  0
   12.2169   11.4435    0.0000 C   0  0
   12.2169   12.2691    0.0000 C   0  0
   11.5020   12.6819    0.0000 C   0  0
   10.7870   12.2691    0.0000 C   0  0
   12.9290   11.0324    0.0000 C   0  0
   13.6440   11.4452    0.0000 C   0  0
   12.9290   10.2102    0.0000 C   0  0
   13.6440   10.6196    0.0000 O   0  0
    7.8541    6.6495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  1
  5 14  1  1
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  6
 20 23  1  1
 12 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 21 35  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020614

> <Synonyms>
LMST03020614

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020614

> <Canonical_Smiles>
C[C@@H](CSc1cccc(c1)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28234

> <Molecular_Formula>
C31H44O3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.301116

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    7.1420    8.7118    0.0000 C   0  0
    7.8570    9.1245    0.0000 C   0  0  1  0  0  0
    7.8570    9.9501    0.0000 C   0  0  2  0  0  0
    7.1420   10.3629    0.0000 C   0  0
    8.6422    8.8694    0.0000 C   0  0
    9.1274    9.5373    0.0000 C   0  0
    8.6422   10.2052    0.0000 C   0  0  2  0  0  0
    8.6422   11.0309    0.0000 C   0  0
    9.3542   11.4420    0.0000 C   0  0
   10.0692   11.0292    0.0000 C   0  0
   10.7842   11.4420    0.0000 C   0  0
   11.4992   11.0292    0.0000 C   0  0
    7.1420    7.8895    0.0000 C   0  0
   12.2142   11.4420    0.0000 C   0  0
   11.4992   10.2069    0.0000 C   0  0
    6.4271    7.4767    0.0000 C   0  0
    6.4271    6.6511    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
   12.2142   10.6164    0.0000 O   0  0
    7.8570   10.7758    0.0000 C   0  0
    7.8541    5.0017    0.0000 O   0  0
    9.3571   10.6180    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 19 23  1  6
 12 24  1  0
  3 25  1  1
 21 26  1  1
  7 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020615

> <Synonyms>
LMST03020615

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020615

> <Canonical_Smiles>
CC(C)(O)CCCC[C@@]1(C)CC[C@@H](\C=C\C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C

> <MMDid>
28235

> <Molecular_Formula>
C24H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.313395

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.1420    9.5373    0.0000 C   0  0
    7.8570    9.9501    0.0000 C   0  0  1  0  0  0
    7.8570   10.7757    0.0000 C   0  0  2  0  0  0
    7.1420   11.1885    0.0000 C   0  0
    8.6421    9.6950    0.0000 C   0  0
    9.1274   10.3629    0.0000 C   0  0
    8.6421   11.0308    0.0000 C   0  0  2  0  0  0
    8.6421   11.8564    0.0000 C   0  0  1  0  0  0
    9.3542   12.2675    0.0000 O   0  0
   10.0692   11.8547    0.0000 C   0  0
   10.7842   12.2675    0.0000 C   0  0
   11.4991   11.8547    0.0000 C   0  0
    7.1420    8.7151    0.0000 C   0  0
   12.2141   12.2675    0.0000 C   0  0
   11.4991   11.0324    0.0000 C   0  0
    6.4270    8.3023    0.0000 C   0  0
    6.4270    7.4767    0.0000 C   0  0
    5.7121    7.0639    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0  2  0  0  0
    6.4270    5.8256    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0  1  0  0  0
    7.1420    7.0639    0.0000 C   0  0
    5.0000    5.8272    0.0000 O   0  0
   12.2141   11.4419    0.0000 O   0  0
    7.8570   11.6012    0.0000 C   0  0
    7.8541    5.8272    0.0000 O   0  0
    7.9301   12.2675    0.0000 C   0  0
    6.4270    5.0000    0.0000 F   0  0
    6.4270   10.7757    0.0000 C   0  0
    6.4270    9.9501    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  7  6  1  1
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 19 23  1  6
 12 24  1  0
  3 25  1  1
 21 26  1  1
  8 27  1  6
 20 28  1  1
  4 29  1  0
 29 30  1  0
 30  1  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020616

> <Synonyms>
LMST03020616

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020616

> <Canonical_Smiles>
C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(F)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28236

> <Molecular_Formula>
C25H41FO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.2988882

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
   10.7176    8.7123    0.0000 C   0  0
   11.4326    9.1251    0.0000 C   0  0  1  0  0  0
   11.4326    9.9508    0.0000 C   0  0  2  0  0  0
   10.7176   10.3636    0.0000 C   0  0
   12.2179    8.8700    0.0000 C   0  0
   12.7033    9.5379    0.0000 C   0  0
   12.2179   10.2059    0.0000 C   0  0  2  0  0  0
   12.2179   11.0316    0.0000 C   0  0  1  0  0  0
   12.9301   11.4427    0.0000 C   0  0
   13.6452   11.0299    0.0000 C   0  0
   14.3602   11.4427    0.0000 C   0  0
   15.0752   11.0299    0.0000 C   0  0
   10.7176    7.8899    0.0000 C   0  0
   15.7903   11.4427    0.0000 C   0  0
   15.0752   10.2076    0.0000 C   0  0
   10.0025    7.4770    0.0000 C   0  0
   10.0025    6.6514    0.0000 C   0  0
    9.2875    6.2386    0.0000 C   0  0
    9.2875    5.4128    0.0000 C   0  0  2  0  0  0
   10.0025    5.0000    0.0000 C   0  0
   10.7176    5.4128    0.0000 C   0  0  1  0  0  0
   10.7176    6.2386    0.0000 C   0  0
    8.5753    5.0016    0.0000 O   0  0
   15.7903   10.6171    0.0000 O   0  0
   11.4326   10.7764    0.0000 C   0  0
   11.4298    5.0016    0.0000 O   0  0
   11.5057   11.4427    0.0000 C   0  0
   10.0025    9.9508    0.0000 C   0  0  2  0  0  0
   10.0025    9.1251    0.0000 C   0  0
   11.4298    6.6497    0.0000 C   0  0
    9.2903   10.3620    0.0000 C   0  0
    8.5753    9.9491    0.0000 C   0  0
    7.8602   10.3620    0.0000 C   0  0
    7.1452    9.9491    0.0000 C   0  0
    6.4300   10.3620    0.0000 C   0  0
    8.5753    9.1267    0.0000 O   0  0
    5.7150    9.9491    0.0000 C   0  0
    5.7150    9.1235    0.0000 O   0  0
    5.0000   10.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  7  6  1  1
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 19 23  1  6
 12 24  1  0
  3 25  1  1
 21 26  1  1
  8 27  1  6
  4 28  1  0
 28 29  1  0
 29  1  1  0
 22 30  2  0
 28 31  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 32 36  2  0
 37 38  2  0
 37 39  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020617

> <Synonyms>
LMST03020617

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020617

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\C[C@H](CC(=O)CCCC(=O)O)C[C@]12C

> <MMDid>
28237

> <Molecular_Formula>
C33H52O6

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.37639

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    6.4298    8.7115    0.0000 C   0  0
    7.1448    9.1243    0.0000 C   0  0  1  0  0  0
    7.1448    9.9498    0.0000 C   0  0  2  0  0  0
    6.4298   10.3626    0.0000 C   0  0
    7.9299    8.8692    0.0000 C   0  0
    8.4151    9.5370    0.0000 C   0  0
    7.9299   10.2049    0.0000 C   0  0  2  0  0  0
    7.9299   11.0304    0.0000 C   0  0  1  0  0  0
    8.6419   11.4415    0.0000 C   0  0
    9.3568   11.0287    0.0000 C   0  0
   10.0718   11.4415    0.0000 C   0  0
   10.7867   11.0287    0.0000 C   0  0
    6.4298    7.8893    0.0000 C   0  0
   11.5016   11.4415    0.0000 C   0  0
   10.7867   10.2066    0.0000 C   0  0
    5.7149    7.4766    0.0000 C   0  0
    5.7149    6.6510    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
    5.0000    5.4128    0.0000 C   0  0
    5.7149    5.0000    0.0000 C   0  0
    6.4298    5.4128    0.0000 C   0  0
    6.4298    6.2383    0.0000 C   0  0
    7.1448   10.7753    0.0000 C   0  0
    7.2178   11.4415    0.0000 C   0  0
    5.7149    9.9498    0.0000 C   0  0
    5.7149    9.1243    0.0000 C   0  0
    7.1419    6.6494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  7  6  1  1
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  3 23  1  1
  8 24  1  6
  4 25  1  0
 25 26  1  0
 26  1  1  0
 22 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020618

> <Synonyms>
LMST03020618

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020618

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\CCCCC3=C)\CCC[C@]12C

> <MMDid>
28238

> <Molecular_Formula>
C27H44

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.3443

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.4298    8.7114    0.0000 C   0  0
    7.1447    9.1242    0.0000 C   0  0  1  0  0  0
    7.1447    9.9497    0.0000 C   0  0  2  0  0  0
    6.4298   10.3625    0.0000 C   0  0
    7.9298    8.8691    0.0000 C   0  0
    8.4150    9.5369    0.0000 C   0  0
    7.9298   10.2048    0.0000 C   0  0  2  0  0  0
    7.9298   11.0304    0.0000 C   0  0  1  0  0  0
    8.6419   11.4415    0.0000 C   0  0
    9.3568   11.0287    0.0000 C   0  0
   10.0717   11.4415    0.0000 C   0  0
   10.7867   11.0287    0.0000 C   0  0
    6.4298    7.8893    0.0000 C   0  0
   11.5016   11.4415    0.0000 C   0  0
   10.7867   10.2066    0.0000 C   0  0
    5.7149    7.4765    0.0000 C   0  0
    5.7149    6.6510    0.0000 C   0  0
    5.0000    6.2383    0.0000 C   0  0
    5.0000    5.4128    0.0000 C   0  0
    5.7149    5.0000    0.0000 C   0  0
    6.4298    5.4128    0.0000 C   0  0
    6.4298    6.2383    0.0000 C   0  0
    7.1447   10.7753    0.0000 C   0  0
    7.2178   11.4415    0.0000 C   0  0
    5.7149    9.9497    0.0000 C   0  0
    5.7149    9.1242    0.0000 C   0  0
    7.1418    6.6493    0.0000 C   0  0
   11.5016   10.6160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  7  6  1  1
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  3 23  1  1
  8 24  1  6
  4 25  1  0
 25 26  1  0
 26  1  1  0
 22 27  2  0
 12 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020619

> <Synonyms>
LMST03020619

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020619

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\CCCCC3=C)\CCC[C@]12C

> <MMDid>
28239

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    7.1150    8.6649    0.0000 C   0  0
    7.8209    9.0725    0.0000 C   0  0  1  0  0  0
    7.8209    9.8876    0.0000 C   0  0  2  0  0  0
    7.1150   10.2952    0.0000 C   0  0
    6.4090    9.8876    0.0000 C   0  0
    6.4090    9.0725    0.0000 C   0  0
    8.5961    8.8206    0.0000 C   0  0
    9.0753    9.4800    0.0000 C   0  0
    8.5961   10.1395    0.0000 C   0  0  2  0  0  0
    7.8209   10.7028    0.0000 C   0  0
    8.5961   10.9547    0.0000 C   0  0  2  0  0  0
    9.2993   11.3606    0.0000 C   0  0
   10.0052   10.9530    0.0000 C   0  0
    7.1150    7.8531    0.0000 C   0  0
    7.8931   11.3606    0.0000 C   0  0
    6.4090    7.4454    0.0000 C   0  0
    6.4090    6.6303    0.0000 C   0  0
    5.7031    6.2227    0.0000 C   0  0
    5.7031    5.4075    0.0000 C   0  0  2  0  0  0
    6.4090    5.0000    0.0000 C   0  0
    7.1150    5.4075    0.0000 C   0  0  1  0  0  0
    7.1150    6.2227    0.0000 C   0  0
    7.8181    6.6286    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    7.8181    5.0016    0.0000 O   0  0
    7.1871   10.9530    0.0000 C   0  0
    6.4812   11.3606    0.0000 C   0  0
    5.7753   10.9530    0.0000 C   0  0
    5.0693   11.3606    0.0000 C   0  0
    5.7753   10.1411    0.0000 C   0  0
    5.0693   10.5455    0.0000 O   0  0
   10.7111   10.5454    0.0000 C   0  0
   11.4171   10.1379    0.0000 C   0  0
   12.1230    9.7303    0.0000 O   0  0
   12.3348   10.6677    0.0000 C   0  0
   12.7425    9.9617    0.0000 F   0  0
   11.9273   11.3737    0.0000 F   0  0
   13.0408   11.0752    0.0000 F   0  0
   11.4171    9.0815    0.0000 C   0  0
   12.2323    9.0815    0.0000 F   0  0
   11.4171    8.2664    0.0000 F   0  0
   10.6019    9.0815    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
  1 14  2  0
 11 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 19 24  1  6
 21 25  1  1
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 13 32  3  0
 32 33  1  0
 33 35  1  0
 33 39  1  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020620

> <Synonyms>
LMST03020620

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020620

> <Canonical_Smiles>
CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28240

> <Molecular_Formula>
C32H44F6O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.3143792

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    5.7103    6.2352    0.0000 C   0  0
    5.7103    5.4117    0.0000 C   0  0  2  0  0  0
    6.4234    5.0000    0.0000 C   0  0
    7.1366    5.4117    0.0000 C   0  0  1  0  0  0
    7.1366    6.2352    0.0000 C   0  0
    6.4234    6.6470    0.0000 C   0  0
    6.4234    7.4671    0.0000 C   0  0
    7.1366    7.8789    0.0000 C   0  0
    7.1366    8.6990    0.0000 C   0  0
    7.8498    9.1108    0.0000 C   0  0  1  0  0  0
    7.8498    9.9342    0.0000 C   0  0  2  0  0  0
    7.1366   10.3459    0.0000 C   0  0
    6.4234    9.9342    0.0000 C   0  0
    6.4234    9.1108    0.0000 C   0  0
    8.6329    8.8563    0.0000 C   0  0
    9.1170    9.5224    0.0000 C   0  0
    8.6329   10.1886    0.0000 C   0  0  2  0  0  0
    8.6329   11.0121    0.0000 C   0  0  1  0  0  0
    9.3461   11.4239    0.0000 C   0  0
   10.0592   11.0121    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8469    6.6453    0.0000 C   0  0
   11.5246   10.9353    0.0000 C   0  0
   12.2378   11.3471    0.0000 C   0  0
   10.7723   11.4239    0.0000 C   0  0  2  0  0  0
    7.8469    5.0017    0.0000 O   0  0
    7.8498   10.7577    0.0000 C   0  0
    7.9227   11.4222    0.0000 C   0  0
   12.9509   10.9353    0.0000 O   0  0
   12.2378   12.1672    0.0000 O   0  0
   10.7938   12.2438    0.0000 O   0  0
   11.1317   10.2116    0.0000 C   0  0
   11.9549   10.2116    0.0000 C   0  0
   13.6641   11.3471    0.0000 C   0  0
   14.3772   10.9353    0.0000 C   0  0
   15.0904   11.3471    0.0000 C   0  0
   15.8036   10.9353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
  5 22  2  0
 19 20  2  0
 23 24  1  0
 20 25  1  0
 25 23  1  0
  2 21  1  6
  4 26  1  1
 11 27  1  1
 17 18  1  0
 18 28  1  6
 18 19  1  0
 24 29  1  0
 24 30  2  0
 25 31  1  1
 23 32  1  0
 32 33  1  0
 33 23  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020621

> <Synonyms>
LMST03020621

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020621

> <Canonical_Smiles>
CCCCOC(=O)C1(CC1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28241

> <Molecular_Formula>
C32H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.350175

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    5.7103    6.2352    0.0000 C   0  0
    5.7103    5.4117    0.0000 C   0  0  2  0  0  0
    6.4234    5.0000    0.0000 C   0  0
    7.1366    5.4117    0.0000 C   0  0  1  0  0  0
    7.1366    6.2352    0.0000 C   0  0
    6.4234    6.6470    0.0000 C   0  0
    6.4234    7.4671    0.0000 C   0  0
    7.1366    7.8789    0.0000 C   0  0
    7.1366    8.6990    0.0000 C   0  0
    7.8498    9.1108    0.0000 C   0  0  1  0  0  0
    7.8498    9.9342    0.0000 C   0  0  2  0  0  0
    7.1366   10.3459    0.0000 C   0  0
    6.4234    9.9342    0.0000 C   0  0
    6.4234    9.1108    0.0000 C   0  0
    8.6329    8.8563    0.0000 C   0  0
    9.1170    9.5224    0.0000 C   0  0
    8.6329   10.1886    0.0000 C   0  0  2  0  0  0
    8.6329   11.0121    0.0000 C   0  0  1  0  0  0
    9.3461   11.4239    0.0000 C   0  0
   10.0592   11.0121    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8469    6.6453    0.0000 C   0  0
   11.5246   10.9353    0.0000 C   0  0
   12.2378   11.3471    0.0000 C   0  0
   10.7723   11.4239    0.0000 C   0  0  2  0  0  0
    7.8469    5.0017    0.0000 O   0  0
    7.8498   10.7577    0.0000 C   0  0
    7.9227   11.4222    0.0000 C   0  0
   12.9509   10.9353    0.0000 C   0  0
   10.7938   12.2438    0.0000 O   0  0
   11.1317   10.2116    0.0000 C   0  0
   11.9549   10.2116    0.0000 C   0  0
   13.6641   11.3471    0.0000 C   0  0
   14.3772   10.9353    0.0000 O   0  0
   15.0904   11.3471    0.0000 C   0  0
   15.8036   10.9353    0.0000 C   0  0
   13.6641   12.1672    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
  5 22  2  0
 19 20  2  0
 23 24  1  0
 20 25  1  0
 25 23  1  0
  2 21  1  6
  4 26  1  1
 11 27  1  1
 17 18  1  0
 18 28  1  6
 18 19  1  0
 24 29  2  0
 25 30  1  1
 23 31  1  0
 31 32  1  0
 32 23  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020622

> <Synonyms>
LMST03020622

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020622

> <Canonical_Smiles>
CCOC(=O)\C=C\C1(CC1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28242

> <Molecular_Formula>
C32H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.334525

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    5.7121    6.2383    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2383    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    6.4270    7.4733    0.0000 C   0  0
    7.1420    7.8861    0.0000 C   0  0
    7.1420    8.7083    0.0000 C   0  0
    7.8569    9.1211    0.0000 C   0  0  1  0  0  0
    7.8569    9.9467    0.0000 C   0  0  2  0  0  0
    7.1420   10.3594    0.0000 C   0  0
    6.4270    9.9467    0.0000 C   0  0
    6.4270    9.1211    0.0000 C   0  0
    8.6421    8.8660    0.0000 C   0  0
    9.1273    9.5339    0.0000 C   0  0
    8.6421   10.2018    0.0000 C   0  0
    8.6421   11.0273    0.0000 C   0  0  2  0  0  0
    7.9271   11.4402    0.0000 C   0  0
    9.3570   11.4402    0.0000 C   0  0
   10.0720   11.0273    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8540    6.6494    0.0000 C   0  0
    7.8540    5.0017    0.0000 O   0  0
    7.8569   10.7722    0.0000 C   0  0
   10.7869   11.4402    0.0000 C   0  0
   11.5020   11.0273    0.0000 C   0  0
   12.2169   11.4402    0.0000 C   0  0
   12.9319   11.0273    0.0000 C   0  0
   13.6468   11.4402    0.0000 C   0  0
   12.9319   10.2051    0.0000 C   0  0
   13.6468   10.6146    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
  5 23  2  0
  2 22  1  6
  4 24  1  1
 17 18  1  0
 11 25  1  1
 21 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020623

> <Synonyms>
LMST03020623

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020623

> <Canonical_Smiles>
C[C@H](CCC\C=C\C(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28243

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.2520    6.2380    0.0000 C   0  0
    7.2520    5.4127    0.0000 C   0  0  2  0  0  0
    7.9668    5.0000    0.0000 C   0  0
    8.6816    5.4127    0.0000 C   0  0
    8.6816    6.2380    0.0000 C   0  0
    7.9668    6.6507    0.0000 C   0  0
    7.9668    7.4727    0.0000 C   0  0
    8.6816    7.8854    0.0000 C   0  0
    8.6816    8.7074    0.0000 C   0  0
    9.3963    9.1201    0.0000 C   0  0  1  0  0  0
    9.3963    9.9454    0.0000 C   0  0  2  0  0  0
    8.6816   10.3581    0.0000 C   0  0
    7.9668    9.9454    0.0000 C   0  0
    7.9668    9.1201    0.0000 C   0  0
   10.1813    8.8650    0.0000 C   0  0
   10.6664    9.5328    0.0000 C   0  0
   10.1813   10.2005    0.0000 C   0  0  2  0  0  0
   10.1813   11.0258    0.0000 C   0  0  1  0  0  0
   10.8961   11.4385    0.0000 C   0  0
   11.6108   11.0258    0.0000 C   0  0
   12.3256   11.4385    0.0000 C   0  0
   13.0404   11.0258    0.0000 C   0  0
   13.7552   11.4385    0.0000 C   0  0
    6.5401    5.0017    0.0000 O   0  0
   13.7552   10.6132    0.0000 O   0  0
   13.0404   10.2005    0.0000 C   0  0
    9.4665   11.4385    0.0000 C   0  0
    9.3963   10.7708    0.0000 C   0  0
    5.8254    5.4143    0.0000 C   0  0
    5.4127    6.1291    0.0000 C   0  0
    5.0000    5.4143    0.0000 O   0  0
    9.3935    6.6490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 25  1  0
 22 26  1  0
 18 27  1  6
  2 24  1  6
 11 28  1  1
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
  5 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020624

> <Synonyms>
LMST03020624

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020624

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OC4CO4)\CCC[C@]12C

> <MMDid>
28244

> <Molecular_Formula>
C29H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.344695

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0  1  0  0  0
    7.1421    6.2384    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    6.4271    7.4734    0.0000 C   0  0
    7.1421    7.8862    0.0000 C   0  0
    7.1421    8.7085    0.0000 C   0  0
    7.8570    9.1213    0.0000 C   0  0  1  0  0  0
    7.8570    9.9469    0.0000 C   0  0  2  0  0  0
    7.1421   10.3597    0.0000 C   0  0
    6.4271    9.9469    0.0000 C   0  0
    6.4271    9.1213    0.0000 C   0  0
    8.6422    8.8662    0.0000 C   0  0
    9.1275    9.5341    0.0000 C   0  0
    8.6422   10.2020    0.0000 C   0  0  2  0  0  0
    8.6422   11.0276    0.0000 C   0  0
    7.9272   11.4404    0.0000 C   0  0
    9.3572   11.4404    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8542    5.0017    0.0000 O   0  0
    7.8570   10.7725    0.0000 C   0  0
    7.8542    6.6495    0.0000 C   0  0
    7.1421   11.1852    0.0000 C   0  0
    7.1421   12.0108    0.0000 C   0  0
    6.4271   12.4236    0.0000 C   0  0
    6.4271   13.2492    0.0000 C   0  0
    5.7150   12.0125    0.0000 C   0  0
    5.7121   12.8364    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 16 17  1  0
 17 11  1  0
 18 19  1  0
 18 20  2  0
  2 21  1  6
  4 22  1  1
 17 18  1  1
 11 23  1  1
  5 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020625

> <Synonyms>
LMST03020625

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020625

> <Canonical_Smiles>
CC(=C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12CCCC(C)(C)O

> <MMDid>
28245

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    6.4300    7.4735    0.0000 C   0  0
    6.4300    6.6479    0.0000 C   0  0  2  0  0  0
    7.1450    6.2351    0.0000 C   0  0  1  0  0  0
    7.8600    6.6479    0.0000 C   0  0  1  0  0  0
    7.8600    7.4735    0.0000 C   0  0
    7.1450    7.8863    0.0000 C   0  0
    7.1450    8.7085    0.0000 C   0  0
    7.8600    9.1213    0.0000 C   0  0
    7.8600    9.9436    0.0000 C   0  0
    8.5749   10.3564    0.0000 C   0  0  1  0  0  0
    8.5749   11.1820    0.0000 C   0  0  2  0  0  0
    7.8600   11.5948    0.0000 C   0  0
    7.1450   11.1820    0.0000 C   0  0
    7.1450   10.3564    0.0000 C   0  0
    9.3601   10.1013    0.0000 C   0  0
    9.8454   10.7692    0.0000 C   0  0
    9.3601   11.4371    0.0000 C   0  0  2  0  0  0
    9.3601   12.2627    0.0000 C   0  0  2  0  0  0
    8.6451   12.6755    0.0000 C   0  0
   10.0751   12.6755    0.0000 C   0  0
   10.7901   12.2627    0.0000 C   0  0
   11.5051   12.6755    0.0000 C   0  0
   12.2201   12.2627    0.0000 C   0  0
   12.9351   12.6755    0.0000 C   0  0
    5.7179    6.2367    0.0000 O   0  0
    8.5721    6.2367    0.0000 O   0  0
    8.5749   12.0076    0.0000 C   0  0
   12.2201   11.4404    0.0000 C   0  0
   12.9351   11.8499    0.0000 O   0  0
    8.5721    7.8846    0.0000 C   0  0
    7.1450    5.4128    0.0000 C   0  0
    6.4300    5.0000    0.0000 C   0  0
    5.7150    5.4128    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
  5 30  2  0
  3 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020626

> <Synonyms>
LMST03020626

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020626

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](CCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28246

> <Molecular_Formula>
C30H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.37091

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    6.4299    7.4732    0.0000 C   0  0
    6.4299    6.6477    0.0000 C   0  0  2  0  0  0
    7.1448    6.2350    0.0000 C   0  0  2  0  0  0
    7.8597    6.6477    0.0000 C   0  0  1  0  0  0
    7.8597    7.4732    0.0000 C   0  0
    7.1448    7.8860    0.0000 C   0  0
    7.1448    8.7082    0.0000 C   0  0
    7.8597    9.1210    0.0000 C   0  0
    7.8597    9.9432    0.0000 C   0  0
    8.5746   10.3559    0.0000 C   0  0  1  0  0  0
    8.5746   11.1814    0.0000 C   0  0  2  0  0  0
    7.8597   11.5943    0.0000 C   0  0
    7.1448   11.1814    0.0000 C   0  0
    7.1448   10.3559    0.0000 C   0  0
    9.3598   10.1008    0.0000 C   0  0
    9.8450   10.7687    0.0000 C   0  0
    9.3598   11.4367    0.0000 C   0  0  2  0  0  0
    9.3598   12.2622    0.0000 C   0  0  2  0  0  0
    8.6448   12.6749    0.0000 C   0  0
   10.0747   12.6749    0.0000 C   0  0
   10.7896   12.2622    0.0000 C   0  0
   11.5046   12.6749    0.0000 C   0  0
   12.2196   12.2622    0.0000 C   0  0
   12.9345   12.6749    0.0000 C   0  0
    5.7178    6.2366    0.0000 O   0  0
    8.5717    6.2366    0.0000 O   0  0
    8.5746   12.0071    0.0000 C   0  0
   12.2196   11.4400    0.0000 C   0  0
   12.9345   11.8494    0.0000 O   0  0
    7.1448    5.4128    0.0000 C   0  0
    6.4299    5.0000    0.0000 C   0  0
    5.7149    5.4128    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
  3 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020627

> <Synonyms>
LMST03020627

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020627

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(CCCO)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28247

> <Molecular_Formula>
C29H50O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.37091

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    5.7121    7.4733    0.0000 C   0  0
    5.7121    6.6478    0.0000 C   0  0  2  0  0  0
    6.4270    6.2350    0.0000 C   0  0
    7.1420    6.6478    0.0000 C   0  0  1  0  0  0
    7.1420    7.4733    0.0000 C   0  0
    6.4270    7.8861    0.0000 C   0  0
    6.4270    8.7083    0.0000 C   0  0
    7.1420    9.1211    0.0000 C   0  0
    7.1420    9.9433    0.0000 C   0  0
    7.8569   10.3562    0.0000 C   0  0  1  0  0  0
    7.8569   11.1818    0.0000 C   0  0  2  0  0  0
    7.1420   11.5945    0.0000 C   0  0
    6.4270   11.1818    0.0000 C   0  0
    6.4270   10.3562    0.0000 C   0  0
    8.6421   10.1010    0.0000 C   0  0
    9.1273   10.7690    0.0000 C   0  0
    8.6421   11.4369    0.0000 C   0  0  2  0  0  0
    8.6421   12.2624    0.0000 C   0  0  2  0  0  0
    7.9271   12.6752    0.0000 C   0  0
    9.3570   12.6752    0.0000 C   0  0
   10.0721   12.2624    0.0000 C   0  0
   10.7870   12.6752    0.0000 C   0  0
   11.5020   12.2624    0.0000 C   0  0
   12.2169   12.6752    0.0000 C   0  0
    5.0000    6.2367    0.0000 O   0  0
    7.8540    6.2367    0.0000 O   0  0
    7.8569   12.0073    0.0000 C   0  0
   11.5020   11.4402    0.0000 C   0  0
   12.2169   11.8497    0.0000 O   0  0
    6.4270    5.4128    0.0000 C   0  0
    5.7121    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
  3 30  2  0
 30 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020628

> <Synonyms>
LMST03020628

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020628

> <Canonical_Smiles>
CC=C1[C@H](O)CC(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)C[C@H]1O

> <MMDid>
28248

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    6.4270    7.4734    0.0000 C   0  0
    7.1420    7.8862    0.0000 C   0  0
    7.1420    8.7084    0.0000 C   0  0
    7.8570    9.1212    0.0000 C   0  0  1  0  0  0
    7.8570    9.9467    0.0000 C   0  0  2  0  0  0
    7.1420   10.3595    0.0000 C   0  0
    6.4270    9.9467    0.0000 C   0  0
    6.4270    9.1212    0.0000 C   0  0
    8.6421    8.8661    0.0000 C   0  0
    9.1274    9.5340    0.0000 C   0  0
    8.6421   10.2019    0.0000 C   0  0  2  0  0  0
    8.6421   11.0274    0.0000 C   0  0  1  0  0  0
    7.9272   11.4402    0.0000 C   0  0
    9.3571   11.4402    0.0000 C   0  0
   10.0721   11.0274    0.0000 C   0  0
   10.7870   11.4402    0.0000 C   0  0
   11.5020   11.0274    0.0000 C   0  0
   12.2169   11.4402    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8541    5.0017    0.0000 O   0  0
    7.8570   10.7723    0.0000 C   0  0
   11.5020   10.2052    0.0000 C   0  0
   12.2169   10.6146    0.0000 O   0  0
    7.2122   11.0274    0.0000 C   0  0
    6.4972   11.4402    0.0000 C   0  0  2  0  0  0
    5.7823   11.0274    0.0000 C   0  0
    5.0673   11.4402    0.0000 C   0  0
    5.7823   10.2052    0.0000 C   0  0
    5.0673   10.6146    0.0000 O   0  0
    6.4972   12.2625    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020630

> <Synonyms>
LMST03020630

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020630

> <Canonical_Smiles>
CC(C)(O)CCC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28249

> <Molecular_Formula>
C31H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.397125

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    5.7121    6.2385    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1422    5.4128    0.0000 C   0  0  1  0  0  0
    7.1422    6.2385    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    6.4272    7.4736    0.0000 C   0  0
    7.1422    7.8864    0.0000 C   0  0
    7.1422    8.7087    0.0000 C   0  0
    7.8572    9.1215    0.0000 C   0  0  1  0  0  0
    7.8572    9.9471    0.0000 C   0  0  2  0  0  0
    7.1422   10.3601    0.0000 C   0  0
    6.4272    9.9471    0.0000 C   0  0
    6.4272    9.1215    0.0000 C   0  0
    8.6424    8.8664    0.0000 C   0  0
    9.1277    9.5343    0.0000 C   0  0
    8.6424   10.2023    0.0000 C   0  0  2  0  0  0
    8.6424   11.0280    0.0000 C   0  0  1  0  0  0
    7.9274   11.4408    0.0000 C   0  0
    9.3574   11.4408    0.0000 C   0  0
   10.0725   11.0280    0.0000 C   0  0
   10.7876   11.4408    0.0000 C   0  0
   11.5026   11.0280    0.0000 C   0  0
   12.2176   11.4408    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8543    5.0017    0.0000 O   0  0
    7.8572   10.7729    0.0000 C   0  0
   11.5026   10.2056    0.0000 C   0  0
   12.2176   10.6152    0.0000 O   0  0
    7.2124   11.0280    0.0000 C   0  0
    6.4974   11.4408    0.0000 C   0  0  2  0  0  0
    5.7823   11.0280    0.0000 C   0  0
    5.0673   11.4408    0.0000 C   0  0
    5.7823   10.2056    0.0000 C   0  0
    5.0673   10.6152    0.0000 O   0  0
    6.4974   12.2631    0.0000 O   0  0
    7.8543    6.6496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  1  6
  5 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020631

> <Synonyms>
LMST03020631

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020631

> <Canonical_Smiles>
CC(C)(O)CCC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28250

> <Molecular_Formula>
C32H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.397125

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    6.4270    7.4734    0.0000 C   0  0
    7.1420    7.8862    0.0000 C   0  0
    7.1420    8.7084    0.0000 C   0  0
    7.8570    9.1212    0.0000 C   0  0  1  0  0  0
    7.8570    9.9467    0.0000 C   0  0  2  0  0  0
    7.1420   10.3595    0.0000 C   0  0
    6.4270    9.9467    0.0000 C   0  0
    6.4270    9.1212    0.0000 C   0  0
    8.6421    8.8661    0.0000 C   0  0
    9.1274    9.5340    0.0000 C   0  0
    8.6421   10.2019    0.0000 C   0  0  2  0  0  0
    8.6421   11.0274    0.0000 C   0  0  2  0  0  0
    7.9272   11.4402    0.0000 C   0  0
    9.3571   11.4402    0.0000 C   0  0
   10.0721   11.0274    0.0000 C   0  0
   10.7870   11.4402    0.0000 C   0  0
   11.5020   11.0274    0.0000 C   0  0
   12.2169   11.4402    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8541    5.0017    0.0000 O   0  0
    7.8570   10.7723    0.0000 C   0  0
   11.5020   10.2052    0.0000 C   0  0
   12.2169   10.6146    0.0000 O   0  0
    7.2122   11.0274    0.0000 C   0  0
    6.4972   11.4402    0.0000 C   0  0  2  0  0  0
    5.7823   11.0274    0.0000 C   0  0
    5.0673   11.4402    0.0000 C   0  0
    5.7823   10.2052    0.0000 C   0  0
    5.0673   10.6146    0.0000 O   0  0
    6.4972   12.2625    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020632

> <Synonyms>
LMST03020632

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020632

> <Canonical_Smiles>
CC(C)(O)CCC[C@@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28251

> <Molecular_Formula>
C31H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.397125

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    5.7121    6.2385    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1422    5.4128    0.0000 C   0  0  1  0  0  0
    7.1422    6.2385    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    6.4272    7.4736    0.0000 C   0  0
    7.1422    7.8864    0.0000 C   0  0
    7.1422    8.7087    0.0000 C   0  0
    7.8572    9.1215    0.0000 C   0  0  1  0  0  0
    7.8572    9.9471    0.0000 C   0  0  2  0  0  0
    7.1422   10.3601    0.0000 C   0  0
    6.4272    9.9471    0.0000 C   0  0
    6.4272    9.1215    0.0000 C   0  0
    8.6424    8.8664    0.0000 C   0  0
    9.1277    9.5343    0.0000 C   0  0
    8.6424   10.2023    0.0000 C   0  0  2  0  0  0
    8.6424   11.0280    0.0000 C   0  0  2  0  0  0
    7.9274   11.4408    0.0000 C   0  0
    9.3574   11.4408    0.0000 C   0  0
   10.0725   11.0280    0.0000 C   0  0
   10.7876   11.4408    0.0000 C   0  0
   11.5026   11.0280    0.0000 C   0  0
   12.2176   11.4408    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8543    5.0017    0.0000 O   0  0
    7.8572   10.7729    0.0000 C   0  0
   11.5026   10.2056    0.0000 C   0  0
   12.2176   10.6152    0.0000 O   0  0
    7.2124   11.0280    0.0000 C   0  0
    6.4974   11.4408    0.0000 C   0  0  2  0  0  0
    5.7823   11.0280    0.0000 C   0  0
    5.0673   11.4408    0.0000 C   0  0
    5.7823   10.2056    0.0000 C   0  0
    5.0673   10.6152    0.0000 O   0  0
    6.4974   12.2631    0.0000 O   0  0
    7.8543    6.6496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  1  6
  5 37  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020633

> <Synonyms>
LMST03020633

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020633

> <Canonical_Smiles>
CC(C)(O)CCC[C@@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28252

> <Molecular_Formula>
C32H54O5

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.397125

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  1  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    6.4272    7.4738    0.0000 C   0  0
    7.8545    6.6497    0.0000 C   0  0
    7.1423    7.8867    0.0000 C   0  0
    7.1423    8.7090    0.0000 C   0  0
    7.8574    9.1218    0.0000 C   0  0  1  0  0  0
    7.8574    9.9475    0.0000 C   0  0  2  0  0  0
    7.1423   10.3604    0.0000 C   0  0
    6.4272    9.9475    0.0000 C   0  0
    6.4272    9.1218    0.0000 C   0  0
    8.6426    8.8667    0.0000 C   0  0
    9.1280    9.5347    0.0000 C   0  0  2  0  0  0
    8.6426   10.2027    0.0000 C   0  0  2  0  0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8574   10.7732    0.0000 C   0  0
    8.6426   11.0284    0.0000 C   0  0  1  0  0  0
    9.3577   11.4412    0.0000 C   0  0
   10.0728   11.0284    0.0000 C   0  0
   10.7878   11.4412    0.0000 C   0  0
   11.5029   11.0284    0.0000 C   0  0
   12.2179   11.4412    0.0000 C   0  0
    7.9305   11.4395    0.0000 C   0  0
   11.5029   10.2060    0.0000 C   0  0
   12.2179   10.6155    0.0000 O   0  0
    7.8545    5.0017    0.0000 O   0  0
    9.9536    9.5347    0.0000 O   0  0
   10.3665    8.8196    0.0000 C   0  0
   11.1922    8.8196    0.0000 C   0  0
   11.6050    8.1046    0.0000 C   0  0
   11.1922    7.3895    0.0000 C   0  0
   11.6050    6.6744    0.0000 C   0  0
   11.1922    5.9593    0.0000 O   0  0
    9.9553    8.1074    0.0000 O   0  0
   12.4273    6.6744    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 18 17  1  1
 18 12  1  0
 12 20  1  1
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  6
 25 28  1  0
 25 29  1  0
  2 19  1  6
  4 30  1  1
 17 31  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  2  0
 36 39  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020634

> <Synonyms>
LMST03020634

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020634

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1[C@@H](C[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)OC(=O)CCCC(=O)O

> <MMDid>
28253

> <Molecular_Formula>
C32H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.355655

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  1  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    6.4272    7.4738    0.0000 C   0  0
    7.8545    6.6497    0.0000 C   0  0
    7.1423    7.8867    0.0000 C   0  0
    7.1423    8.7090    0.0000 C   0  0
    7.8574    9.1218    0.0000 C   0  0  1  0  0  0
    7.8574    9.9475    0.0000 C   0  0  2  0  0  0
    7.1423   10.3604    0.0000 C   0  0
    6.4272    9.9475    0.0000 C   0  0
    6.4272    9.1218    0.0000 C   0  0
    8.6426    8.8667    0.0000 C   0  0
    9.1280    9.5347    0.0000 C   0  0  2  0  0  0
    8.6426   10.2027    0.0000 C   0  0  2  0  0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8574   10.7732    0.0000 C   0  0
    8.6426   11.0284    0.0000 C   0  0  2  0  0  0
    9.3577   11.4412    0.0000 C   0  0
   10.0728   11.0284    0.0000 C   0  0
   10.7878   11.4412    0.0000 C   0  0
   11.5029   11.0284    0.0000 C   0  0
   12.2179   11.4412    0.0000 C   0  0
    7.9305   11.4395    0.0000 C   0  0
   11.5029   10.2060    0.0000 C   0  0
   12.2179   10.6155    0.0000 O   0  0
    7.8545    5.0017    0.0000 O   0  0
    9.9536    9.5347    0.0000 O   0  0
   10.3665    8.8196    0.0000 C   0  0
   11.1922    8.8196    0.0000 C   0  0
   11.6050    8.1046    0.0000 C   0  0
   11.1922    7.3895    0.0000 C   0  0
   11.6050    6.6744    0.0000 C   0  0
   11.1922    5.9593    0.0000 O   0  0
    9.9553    8.1074    0.0000 O   0  0
   12.4273    6.6744    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 18 17  1  1
 18 12  1  0
 12 20  1  1
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  1
 25 28  1  0
 25 29  1  0
  2 19  1  6
  4 30  1  1
 17 31  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  2  0
 36 39  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020635

> <Synonyms>
LMST03020635

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020635

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@H]1[C@@H](C[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)OC(=O)CCCC(=O)O

> <MMDid>
28254

> <Molecular_Formula>
C32H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.355655

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    6.4270    7.4734    0.0000 C   0  0
    7.8541    6.6495    0.0000 C   0  0
    7.1420    7.8862    0.0000 C   0  0
    7.1420    8.7084    0.0000 C   0  0
    7.8570    9.1212    0.0000 C   0  0  1  0  0  0
    7.8570    9.9468    0.0000 C   0  0  2  0  0  0
    7.1420   10.3596    0.0000 C   0  0  1  0  0  0
    6.4270    9.9468    0.0000 C   0  0
    6.4270    9.1212    0.0000 C   0  0
    8.6421    8.8661    0.0000 C   0  0
    9.1274    9.5340    0.0000 C   0  0
    8.6421   10.2019    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8570   10.7723    0.0000 C   0  0
    7.8541    5.0017    0.0000 O   0  0
    7.1420   11.1851    0.0000 C   0  0
    7.8570   11.5979    0.0000 C   0  0
    8.5719   11.1851    0.0000 C   0  0
    9.2869   11.5979    0.0000 C   0  0
   10.0019   11.1851    0.0000 C   0  0
   10.7168   11.5979    0.0000 C   0  0
   11.4318   11.1851    0.0000 C   0  0
   12.1468   11.5979    0.0000 C   0  0
   11.4318   10.3629    0.0000 C   0  0
   12.1468   10.7723    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 17 18  1  0
 18 12  1  0
 12 20  1  1
  2 19  1  6
  4 21  1  1
 13 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020636

> <Synonyms>
LMST03020636

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020636

> <Canonical_Smiles>
CC(C)(O)CCCCCC[C@@H]1CC\C(=C/C=C\2/C[C@@H](O)C[C@H](O)C2=C)\[C@@H]3CCC[C@@]13C

> <MMDid>
28255

> <Molecular_Formula>
C28H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.344695

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.1423    8.7122    0.0000 C   0  0
    7.8574    9.1251    0.0000 C   0  0  1  0  0  0
    7.8574    9.9507    0.0000 C   0  0  2  0  0  0
    7.1423   10.3635    0.0000 C   0  0
    6.4272    9.9507    0.0000 C   0  0
    6.4272    9.1251    0.0000 C   0  0
    8.6426    8.8699    0.0000 C   0  0
    9.1280    9.5378    0.0000 C   0  0
    8.6426   10.2058    0.0000 C   0  0  2  0  0  0
    7.8574   10.7764    0.0000 C   0  0
    8.6426   11.0315    0.0000 C   0  0  1  0  0  0
    9.3547   11.4427    0.0000 C   0  0
   10.0698   11.0298    0.0000 C   0  0
   10.7848   11.4427    0.0000 C   0  0
   11.4999   11.0298    0.0000 C   0  0
    7.1423    7.8899    0.0000 C   0  0
    7.9305   11.4427    0.0000 C   0  0
   12.2150   11.4427    0.0000 C   0  0
   11.4999   10.2075    0.0000 C   0  0
    6.4272    7.4771    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  1  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    7.8545    6.6497    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
   10.7848   12.2650    0.0000 C   0  0
   10.7848   10.6170    0.0000 O   0  0
   11.1977   12.9801    0.0000 C   0  0
   10.3720   12.9801    0.0000 C   0  0
    7.8545    5.0017    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  6
 15 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 23 28  1  6
 14 29  1  0
 14 30  1  0
 29 31  1  0
 31 32  1  0
 32 29  1  0
 25 33  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020638

> <Synonyms>
LMST03020638

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020638

> <Canonical_Smiles>
CC(C)C(O)(\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)C4CC4

> <MMDid>
28256

> <Molecular_Formula>
C30H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.344695

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0  1  0  0  0
    7.1421    6.2384    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    6.4271    7.4734    0.0000 C   0  0
    7.1421    7.8862    0.0000 C   0  0
    7.1421    8.7085    0.0000 C   0  0
    7.8570    9.1213    0.0000 C   0  0  1  0  0  0
    7.8570    9.9469    0.0000 C   0  0  2  0  0  0
    7.1421   10.3597    0.0000 C   0  0
    6.4271    9.9469    0.0000 C   0  0
    6.4271    9.1213    0.0000 C   0  0
    8.6422    8.8662    0.0000 C   0  0
    9.1275    9.5341    0.0000 C   0  0
    8.6422   10.2020    0.0000 C   0  0
    8.6422   11.0276    0.0000 C   0  0  1  0  0  0
    7.9272   11.4404    0.0000 C   0  0
    9.3572   11.4404    0.0000 C   0  0
   10.0722   11.0276    0.0000 C   0  0
   10.7872   11.4404    0.0000 C   0  0
   11.5021   11.0276    0.0000 C   0  0
   12.2171   11.4404    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8541    5.0017    0.0000 O   0  0
    7.8570   10.7725    0.0000 C   0  0
   11.5021   10.2053    0.0000 C   0  0
   12.2171   10.6148    0.0000 O   0  0
    7.8541    6.6495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
  5 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020639

> <Synonyms>
LMST03020639

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020639

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28257

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    6.4269    9.9497    0.0000 C   0  0
    6.4269    9.1242    0.0000 C   0  0
    7.1419    8.7115    0.0000 C   0  0
    7.8568    9.1242    0.0000 C   0  0  1  0  0  0
    7.8568    9.9497    0.0000 C   0  0  2  0  0  0
    7.1419   10.3625    0.0000 C   0  0
    8.6419    8.8691    0.0000 C   0  0
    9.1271    9.5370    0.0000 C   0  0
    8.6419   10.2048    0.0000 C   0  0
    7.1419    7.8893    0.0000 C   0  0
    8.6419   11.0304    0.0000 C   0  0  1  0  0  0
    9.3568   11.4431    0.0000 C   0  0
    7.9299   11.4414    0.0000 C   0  0
    7.8568   10.7753    0.0000 C   0  0
    6.4269    7.4765    0.0000 C   0  0
    6.4269    6.6510    0.0000 C   0  0
    5.7120    6.2383    0.0000 C   0  0
    5.7120    5.4128    0.0000 C   0  0  2  0  0  0
    6.4269    5.0000    0.0000 C   0  0
    7.1419    5.4128    0.0000 C   0  0  1  0  0  0
    7.1419    6.2383    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8539    5.0017    0.0000 O   0  0
   10.0717   11.0304    0.0000 S   0  0
   10.7866   11.4431    0.0000 C   0  0
   11.5015   11.0304    0.0000 C   0  0
   12.2165   11.4431    0.0000 C   0  0
   12.2165   12.2686    0.0000 C   0  0
   11.5015   12.6814    0.0000 C   0  0
   10.7866   12.2686    0.0000 C   0  0
   12.9285   11.0320    0.0000 C   0  0
   13.6434   11.4448    0.0000 C   0  0
   12.9285   10.2098    0.0000 C   0  0
   13.6434   10.6193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  6
 20 23  1  1
 12 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020640

> <Synonyms>
LMST03020640

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020640

> <Canonical_Smiles>
C[C@H](CSc1cccc(c1)C(C)(C)O)C2=CC[C@H]3\C(=C\C=C4C[C@@H](O)C[C@H](O)C4)\CCC[C@]23C

> <MMDid>
28258

> <Molecular_Formula>
C30H42O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.285466

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    6.4269    9.9497    0.0000 C   0  0
    6.4269    9.1242    0.0000 C   0  0
    7.1419    8.7115    0.0000 C   0  0
    7.8568    9.1242    0.0000 C   0  0  1  0  0  0
    7.8568    9.9497    0.0000 C   0  0  2  0  0  0
    7.1419   10.3625    0.0000 C   0  0
    8.6419    8.8691    0.0000 C   0  0
    9.1271    9.5370    0.0000 C   0  0
    8.6419   10.2048    0.0000 C   0  0
    7.1419    7.8893    0.0000 C   0  0
    8.6419   11.0304    0.0000 C   0  0  2  0  0  0
    9.3568   11.4431    0.0000 C   0  0
    7.9299   11.4414    0.0000 C   0  0
    7.8568   10.7753    0.0000 C   0  0
    6.4269    7.4765    0.0000 C   0  0
    6.4269    6.6510    0.0000 C   0  0
    5.7120    6.2383    0.0000 C   0  0
    5.7120    5.4128    0.0000 C   0  0  2  0  0  0
    6.4269    5.0000    0.0000 C   0  0
    7.1419    5.4128    0.0000 C   0  0  1  0  0  0
    7.1419    6.2383    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8539    5.0017    0.0000 O   0  0
   10.0717   11.0304    0.0000 S   0  0
   10.7866   11.4431    0.0000 C   0  0
   11.5015   11.0304    0.0000 C   0  0
   12.2165   11.4431    0.0000 C   0  0
   12.2165   12.2686    0.0000 C   0  0
   11.5015   12.6814    0.0000 C   0  0
   10.7866   12.2686    0.0000 C   0  0
   12.9285   11.0320    0.0000 C   0  0
   13.6434   11.4448    0.0000 C   0  0
   12.9285   10.2098    0.0000 C   0  0
   13.6434   10.6193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  1
  5 14  1  1
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  6
 20 23  1  1
 12 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020641

> <Synonyms>
LMST03020641

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020641

> <Canonical_Smiles>
C[C@@H](CSc1cccc(c1)C(C)(C)O)C2=CC[C@H]3\C(=C\C=C4C[C@@H](O)C[C@H](O)C4)\CCC[C@]23C

> <MMDid>
28259

> <Molecular_Formula>
C30H42O3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.285466

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    5.7104    6.2354    0.0000 C   0  0
    5.7104    5.4118    0.0000 C   0  0  2  0  0  0
    6.4236    5.0000    0.0000 C   0  0
    7.1369    5.4118    0.0000 C   0  0  1  0  0  0
    7.1369    6.2354    0.0000 C   0  0
    6.4236    6.6472    0.0000 C   0  0
    6.4236    7.4674    0.0000 C   0  0
    7.1369    7.8792    0.0000 C   0  0
    7.1369    8.6995    0.0000 C   0  0
    7.8501    9.1113    0.0000 C   0  0  1  0  0  0
    7.8501    9.9349    0.0000 C   0  0  2  0  0  0
    7.1369   10.3467    0.0000 C   0  0
    6.4236    9.9349    0.0000 C   0  0
    6.4236    9.1113    0.0000 C   0  0
    8.6334    8.8568    0.0000 C   0  0
    9.1175    9.5231    0.0000 C   0  0
    8.6334   10.1894    0.0000 C   0  0  2  0  0  0
    8.6334   11.0130    0.0000 C   0  0  2  0  0  0
    9.3467   11.4248    0.0000 C   0  0
   10.0599   11.0130    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8472    6.6455    0.0000 C   0  0
   11.5255   10.9362    0.0000 C   0  0
    7.8472    5.0017    0.0000 O   0  0
    7.8501   10.7585    0.0000 C   0  0
    7.9230   11.4231    0.0000 C   0  0
   10.7731   11.4248    0.0000 C   0  0
   12.2388   11.3480    0.0000 C   0  0
   12.2388   12.1716    0.0000 C   0  0
   12.9520   12.5834    0.0000 C   0  0
   12.9520   11.7598    0.0000 O   0  0
   12.9520   10.9362    0.0000 C   0  0
   13.6653   11.3480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
  5 22  2  0
 19 20  2  0
  2 21  1  6
  4 24  1  1
 11 25  1  1
 18 19  1  0
 17 18  1  0
 18 26  1  1
 20 27  1  0
 27 23  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 28 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020642

> <Synonyms>
LMST03020642

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020642

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28260

> <Molecular_Formula>
C30H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.344695

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    5.7103    6.2353    0.0000 C   0  0
    5.7103    5.4118    0.0000 C   0  0  2  0  0  0
    6.4236    5.0000    0.0000 C   0  0
    7.1368    5.4118    0.0000 C   0  0  1  0  0  0
    7.1368    6.2353    0.0000 C   0  0
    6.4236    6.6471    0.0000 C   0  0
    6.4236    7.4673    0.0000 C   0  0
    7.1368    7.8791    0.0000 C   0  0
    7.1368    8.6993    0.0000 C   0  0
    7.8500    9.1111    0.0000 C   0  0  1  0  0  0
    7.8500    9.9347    0.0000 C   0  0  2  0  0  0
    7.1368   10.3464    0.0000 C   0  0
    6.4236    9.9347    0.0000 C   0  0
    6.4236    9.1111    0.0000 C   0  0
    8.6332    8.8566    0.0000 C   0  0
    9.1173    9.5229    0.0000 C   0  0
    8.6332   10.1892    0.0000 C   0  0
    8.6332   11.0127    0.0000 C   0  0  1  0  0  0
    9.3464   11.4245    0.0000 C   0  0
   10.0597   11.0127    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8471    6.6454    0.0000 C   0  0
   11.5252   10.9359    0.0000 C   0  0
    7.8471    5.0017    0.0000 O   0  0
    7.8500   10.7582    0.0000 C   0  0
    7.9229   11.4228    0.0000 C   0  0
   10.7729   11.4245    0.0000 C   0  0
   12.2385   11.3477    0.0000 C   0  0
   12.2385   12.1712    0.0000 C   0  0
   12.9518   12.5831    0.0000 C   0  0
   12.9518   11.7595    0.0000 O   0  0
   12.9518   10.9359    0.0000 C   0  0
   13.6650   11.3477    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 16 17  2  0
 17 11  1  0
  5 22  2  0
 19 20  2  0
  2 21  1  6
  4 24  1  1
 11 25  1  1
 18 19  1  0
 17 18  1  0
 18 26  1  6
 20 27  1  0
 27 23  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 28 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020643

> <Synonyms>
LMST03020643

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020643

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\[C@@H](C)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28261

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    5.7103    6.2353    0.0000 C   0  0
    5.7103    5.4118    0.0000 C   0  0  2  0  0  0
    6.4236    5.0000    0.0000 C   0  0
    7.1368    5.4118    0.0000 C   0  0  1  0  0  0
    7.1368    6.2353    0.0000 C   0  0
    6.4236    6.6471    0.0000 C   0  0
    6.4236    7.4673    0.0000 C   0  0
    7.1368    7.8791    0.0000 C   0  0
    7.1368    8.6993    0.0000 C   0  0
    7.8500    9.1111    0.0000 C   0  0  1  0  0  0
    7.8500    9.9347    0.0000 C   0  0  2  0  0  0
    7.1368   10.3464    0.0000 C   0  0
    6.4236    9.9347    0.0000 C   0  0
    6.4236    9.1111    0.0000 C   0  0
    8.6332    8.8566    0.0000 C   0  0
    9.1173    9.5229    0.0000 C   0  0
    8.6332   10.1892    0.0000 C   0  0
    8.6332   11.0127    0.0000 C   0  0  2  0  0  0
    9.3464   11.4245    0.0000 C   0  0
   10.0597   11.0127    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8471    6.6454    0.0000 C   0  0
   11.5252   10.9359    0.0000 C   0  0
    7.8471    5.0017    0.0000 O   0  0
    7.8500   10.7582    0.0000 C   0  0
    7.9229   11.4228    0.0000 C   0  0
   10.7729   11.4245    0.0000 C   0  0
   12.2385   11.3477    0.0000 C   0  0
   12.2385   12.1712    0.0000 C   0  0
   12.9518   12.5831    0.0000 C   0  0
   12.9518   11.7595    0.0000 O   0  0
   12.9518   10.9359    0.0000 C   0  0
   13.6650   11.3477    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 16 17  2  0
 17 11  1  0
  5 22  2  0
 19 20  2  0
  2 21  1  6
  4 24  1  1
 11 25  1  1
 18 19  1  0
 17 18  1  0
 18 26  1  1
 20 27  1  0
 27 23  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 28 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020644

> <Synonyms>
LMST03020644

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020644

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\[C@H](C)C1=CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28262

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  1  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    6.4272    7.4737    0.0000 C   0  0
    7.1423    7.8866    0.0000 C   0  0
    7.1423    8.7089    0.0000 C   0  0
    7.8574    9.1218    0.0000 C   0  0  2  0  0  0
    7.8574    9.9475    0.0000 C   0  0  2  0  0  0
    7.1423   10.3603    0.0000 C   0  0
    6.4272    9.9475    0.0000 C   0  0
    6.4272    9.1218    0.0000 C   0  0
    8.6426    8.8666    0.0000 C   0  0
    9.1280    9.5346    0.0000 C   0  0
    8.6426   10.2026    0.0000 C   0  0  2  0  0  0
    7.8574   10.7730    0.0000 C   0  0
    8.6426   11.0282    0.0000 C   0  0  2  0  0  0
    9.3548   11.4394    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    7.9305   11.4394    0.0000 C   0  0
    7.8545    5.0016    0.0000 O   0  0
   10.0699   11.0265    0.0000 C   0  0
   10.7849   10.6138    0.0000 C   0  0
   11.4999   10.2009    0.0000 C   0  0
   12.2150   10.6138    0.0000 C   0  0
   11.4999    9.3786    0.0000 C   0  0
   12.2150    9.7881    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  6
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
  2 21  1  6
 19 22  1  1
  4 23  1  1
 20 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020645

> <Synonyms>
LMST03020645

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020645

> <Canonical_Smiles>
C[C@@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28263

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  1  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0
    7.1421    6.2384    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    6.4271    7.4734    0.0000 C   0  0
    7.8542    6.6495    0.0000 C   0  0
    7.1421    7.8862    0.0000 C   0  0
    7.1421    8.7085    0.0000 C   0  0
    7.8570    9.1213    0.0000 C   0  0  1  0  0  0
    7.8570    9.9469    0.0000 C   0  0  2  0  0  0
    7.1421   10.3597    0.0000 C   0  0
    6.4271    9.9469    0.0000 C   0  0
    6.4271    9.1213    0.0000 C   0  0
    8.6422    8.8662    0.0000 C   0  0
    9.1275    9.5341    0.0000 C   0  0
    8.6422   10.2020    0.0000 C   0  0  2  0  0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8570   10.7725    0.0000 C   0  0
    8.6422   11.0276    0.0000 C   0  0  1  0  0  0
    9.3572   11.4404    0.0000 C   0  0
   10.0722   11.0276    0.0000 C   0  0
   10.7872   11.4404    0.0000 C   0  0
   11.5021   11.0276    0.0000 C   0  0
   12.2170   11.4404    0.0000 C   0  0
   11.5021   10.2053    0.0000 C   0  0
   12.2170   10.6148    0.0000 O   0  0
    7.9301   11.4387    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 18 17  1  1
 18 12  1  0
 12 20  1  1
  2 19  1  1
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020646

> <Synonyms>
LMST03020646

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020646

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28264

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    6.4270    9.9500    0.0000 C   0  0
    6.4270    9.1245    0.0000 C   0  0
    7.1419    8.7116    0.0000 C   0  0
    7.8569    9.1245    0.0000 C   0  0  1  0  0  0
    7.8569    9.9500    0.0000 C   0  0  2  0  0  0
    7.1419   10.3628    0.0000 C   0  0
    8.6420    8.8694    0.0000 C   0  0
    9.1273    9.5372    0.0000 C   0  0
    8.6420   10.2051    0.0000 C   0  0  2  0  0  0
    7.1419    7.8894    0.0000 C   0  0
    8.6420   11.0307    0.0000 C   0  0  1  0  0  0
    9.3570   11.4434    0.0000 C   0  0
    7.9300   11.4418    0.0000 C   0  0
    7.8569   10.7755    0.0000 C   0  0
   10.0720   11.0307    0.0000 C   0  0
   10.7869   11.4434    0.0000 C   0  0
    6.4270    7.4766    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    5.7121    6.2383    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1419    5.4128    0.0000 C   0  0  1  0  0  0
    7.1419    6.2383    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8540    5.0017    0.0000 O   0  0
   11.5019   11.0307    0.0000 C   0  0
   12.2168   11.4434    0.0000 C   0  0
   11.5019   10.2085    0.0000 C   0  0
   10.2032   12.0272    0.0000 F   0  0
   11.3707   12.0272    0.0000 F   0  0
   12.9289   11.0323    0.0000 O   0  0
   12.2168   10.6179    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 12 15  1  0
 16 15  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 20 24  1  6
 22 25  1  1
 16 26  1  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 16 30  1  0
 27 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020647

> <Synonyms>
LMST03020647

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020647

> <Canonical_Smiles>
C[C@H](CCC(F)(F)C(C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28265

> <Molecular_Formula>
C26H42F2O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.3051164

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1421    8.7119    0.0000 C   0  0
    7.8571    9.1247    0.0000 C   0  0  2  0  0  0
    7.8571    9.9503    0.0000 C   0  0  1  0  0  0
    7.1421   10.3631    0.0000 C   0  0
    6.4271    9.9503    0.0000 C   0  0
    6.4271    9.1247    0.0000 C   0  0
    8.6423    8.8696    0.0000 C   0  0
    9.1276    9.5375    0.0000 C   0  0
    8.6423   10.2054    0.0000 C   0  0  2  0  0  0
    7.8571   10.7759    0.0000 C   0  0
    8.6423   11.0310    0.0000 C   0  0  2  0  0  0
    9.3544   11.4422    0.0000 C   0  0
   10.0694   11.0294    0.0000 C   0  0
   10.7844   11.4422    0.0000 C   0  0
   11.4994   11.0294    0.0000 C   0  0
    7.1421    7.8896    0.0000 C   0  0
    7.9302   11.4422    0.0000 C   0  0
   12.2144   11.4422    0.0000 C   0  0
   11.4994   10.2071    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  1  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0
    7.1421    6.2384    0.0000 C   0  0
    7.8542    6.6495    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    6.4271    7.4768    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  6
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  1
 15 18  1  0
 15 19  1  0
 28 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 22 27  1  1
 16 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020648

> <Synonyms>
LMST03020648

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020648

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@@]12C

> <MMDid>
28266

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  1  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    6.4272    7.4737    0.0000 C   0  0
    7.1423    7.8866    0.0000 C   0  0
    7.1423    8.7089    0.0000 C   0  0
    7.8574    9.1218    0.0000 C   0  0  2  0  0  0
    7.8574    9.9475    0.0000 C   0  0  2  0  0  0
    7.1423   10.3603    0.0000 C   0  0
    6.4272    9.9475    0.0000 C   0  0
    6.4272    9.1218    0.0000 C   0  0
    8.6426    8.8666    0.0000 C   0  0
    9.1280    9.5346    0.0000 C   0  0
    8.6426   10.2026    0.0000 C   0  0  2  0  0  0
    7.8574   10.7730    0.0000 C   0  0
    8.6426   11.0282    0.0000 C   0  0  1  0  0  0
    9.3548   11.4394    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    7.9305   11.4394    0.0000 C   0  0
    7.8545    5.0016    0.0000 O   0  0
   10.0699   11.0265    0.0000 C   0  0
   10.7849   10.6138    0.0000 C   0  0
   11.4999   10.2009    0.0000 C   0  0
   12.2150   10.6138    0.0000 C   0  0
   11.4999    9.3786    0.0000 C   0  0
   12.2150    9.7881    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  6
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
  2 21  1  6
 19 22  1  6
  4 23  1  1
 20 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020649

> <Synonyms>
LMST03020649

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020649

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28267

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.1420    8.7117    0.0000 C   0  0
    7.1420    9.5339    0.0000 C   0  0
    7.8569    9.9467    0.0000 C   0  0  1  0  0  0
    7.8569   10.7722    0.0000 C   0  0  2  0  0  0
    7.1420   11.1850    0.0000 C   0  0
    6.4270   10.7722    0.0000 C   0  0
    6.4270    9.9467    0.0000 C   0  0
    8.6421    9.6916    0.0000 C   0  0
    9.1273   10.3594    0.0000 C   0  0
    8.6421   11.0273    0.0000 C   0  0  2  0  0  0
    7.8569   11.5978    0.0000 C   0  0
    8.6421   11.8529    0.0000 C   0  0  2  0  0  0
    9.3541   12.2640    0.0000 C   0  0
    7.9271   12.2657    0.0000 C   0  0
    6.4270    8.2989    0.0000 C   0  0
    6.4270    7.4733    0.0000 C   0  0
    5.7121    7.0606    0.0000 C   0  0
    5.7121    6.2350    0.0000 C   0  0  2  0  0  0
    6.4270    5.8222    0.0000 C   0  0
    7.1420    6.2350    0.0000 C   0  0  1  0  0  0
    7.1420    7.0606    0.0000 C   0  0
    7.8540    5.8239    0.0000 O   0  0
    5.0000    5.8239    0.0000 O   0  0
   10.0691   11.8512    0.0000 C   0  0
    6.4270    5.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
 10  9  1  1
 10  4  1  0
  4 11  1  1
 10 12  1  0
 12 13  1  0
 12 14  1  1
  1 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  1
 18 23  1  6
 13 24  1  0
 19 25  2  0
M  END
> <Source>
LipidMaps
DrugBank

> <Source_Id>
LMST03020650
DB04891

> <Synonyms>
LMST03020650
Becocalcidiol

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
LMST03020650

> <Canonical_Smiles>
CC[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3)\CCC[C@]12C

> <MMDid>
28268

> <Molecular_Formula>
C23H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.27153

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    5.6977    6.2448    0.0000 C   0  0
    5.7073    5.4193    0.0000 C   0  0  2  0  0  0
    6.4270    5.0149    0.0000 C   0  0
    7.1372    5.4359    0.0000 C   0  0  1  0  0  0
    7.1276    6.2614    0.0000 C   0  0
    6.4078    6.6660    0.0000 C   0  0
    6.3983    7.4882    0.0000 C   0  0
    7.1084    7.9093    0.0000 C   0  0
    7.0988    8.7315    0.0000 C   0  0
    7.8090    9.1525    0.0000 C   0  0  1  0  0  0
    7.7994    9.9780    0.0000 C   0  0  2  0  0  0
    7.0796   10.3827    0.0000 C   0  0
    6.3695    9.9614    0.0000 C   0  0
    6.3791    9.1359    0.0000 C   0  0
    8.5972    8.9066    0.0000 C   0  0
    9.0746    9.5801    0.0000 C   0  0
    8.5816   10.2424    0.0000 C   0  0  2  0  0  0
    7.7898   10.8037    0.0000 C   0  0
    8.5720   11.0680    0.0000 C   0  0  1  0  0  0
    9.2792   11.4873    0.0000 C   0  0
    9.9989   11.0828    0.0000 C   0  0
   10.7090   11.5039    0.0000 C   0  0
   11.4288   11.0995    0.0000 C   0  0
    7.8522   11.4723    0.0000 C   0  0
   12.1133   11.5612    0.0000 C   0  0
   11.3906   10.2781    0.0000 C   0  0
    7.8540    5.0332    0.0000 O   0  0
    5.0000    5.0000    0.0000 O   0  0
    7.8349    6.6809    0.0000 C   0  0
   12.0968   10.6142    0.0000 O   0  0
   12.8979   10.8139    0.0000 Si  0  0
   12.8403   11.6374    0.0000 C   0  0
   13.7166   10.9193    0.0000 C   0  0
   13.0507   10.0026    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  6
 23 25  1  0
 23 26  1  0
 23 30  1  0
  2 28  1  6
  4 27  1  1
  5 29  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020651

> <Synonyms>
LMST03020651

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020651

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28269

> <Molecular_Formula>
C30H52O3Si

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.368572

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    6.5376    7.8877    0.0000 C   0  0
    6.5376    7.0622    0.0000 C   0  0  2  0  0  0
    7.2525    6.6494    0.0000 C   0  0
    7.9675    7.0622    0.0000 C   0  0
    7.9675    7.8877    0.0000 C   0  0
    7.2525    8.3005    0.0000 C   0  0
    7.2525    9.1227    0.0000 C   0  0
    8.6795    8.2988    0.0000 C   0  0
    7.9675    9.5354    0.0000 C   0  0
    7.9675   10.3609    0.0000 C   0  0
    8.6824   10.7737    0.0000 C   0  0  1  0  0  0
    8.6824   11.5992    0.0000 C   0  0  2  0  0  0
    7.9675   12.0120    0.0000 C   0  0
    7.2525   11.5992    0.0000 C   0  0
    7.2525   10.7737    0.0000 C   0  0
    9.4674   10.5186    0.0000 C   0  0
    9.9527   11.1865    0.0000 C   0  0
    9.4674   11.8543    0.0000 C   0  0  2  0  0  0
    5.8255    6.6511    0.0000 O   0  0
    9.4674   12.6799    0.0000 C   0  0  1  0  0  0
   10.1795   13.0910    0.0000 C   0  0
   10.8944   12.6782    0.0000 C   0  0
   11.6094   13.0910    0.0000 C   0  0
   12.3243   12.6782    0.0000 C   0  0
   13.0393   13.0910    0.0000 C   0  0
    5.8255    5.8255    0.0000 S   0  0
    5.0000    5.8255    0.0000 O   0  0
    5.8255    5.0000    0.0000 O   0  0
    6.6511    5.8255    0.0000 O   0  0
    8.6824   12.4248    0.0000 C   0  0
    8.7555   13.0910    0.0000 C   0  0
   12.3243   11.8560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 18 17  1  1
 18 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 20  1  0
 23 24  1  0
 24 25  1  0
  2 19  1  6
 19 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  2  0
 12 30  1  1
 20 31  1  6
 24 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020652

> <Synonyms>
LMST03020652

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020652

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OS(=O)(=O)O)\CCC[C@]12C

> <MMDid>
28270

> <Molecular_Formula>
C27H44O4S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.296031

$$$$

  SciTegic01210910592D

 45 47  0  0  0  0            999 V2000
    7.1416   14.9031    0.0000 C   0  0
    7.1416   14.0777    0.0000 C   0  0  2  0  0  0
    7.8564   13.6650    0.0000 C   0  0
    8.5712   14.0777    0.0000 C   0  0
    8.5712   14.9031    0.0000 C   0  0
    7.8564   15.3158    0.0000 C   0  0
    7.8564   16.1379    0.0000 C   0  0
    9.2831   15.3142    0.0000 C   0  0
    8.5712   16.5506    0.0000 C   0  0
    8.5712   17.3760    0.0000 C   0  0
    9.2860   17.7887    0.0000 C   0  0  1  0  0  0
    9.2860   18.6141    0.0000 C   0  0  2  0  0  0
    8.5712   19.0268    0.0000 C   0  0
    7.8564   18.6141    0.0000 C   0  0
    7.8564   17.7887    0.0000 C   0  0
   10.0710   17.5336    0.0000 C   0  0
   10.5562   18.2014    0.0000 C   0  0
   10.0710   18.8691    0.0000 C   0  0  2  0  0  0
    6.4297   13.6667    0.0000 O   0  0
   10.0710   19.6945    0.0000 C   0  0  1  0  0  0
   10.7830   20.1056    0.0000 C   0  0
   11.4978   19.6929    0.0000 C   0  0
   12.2126   20.1056    0.0000 C   0  0
   12.9274   19.6929    0.0000 C   0  0
   13.6422   20.1056    0.0000 C   0  0
    9.2860   19.4395    0.0000 C   0  0
    9.3591   20.1056    0.0000 C   0  0
   12.9274   18.8708    0.0000 C   0  0
    5.7148   14.0794    0.0000 C   0  0
    5.7148   14.9048    0.0000 O   0  0
   10.0037    5.0000    0.0000 C   0  0
    9.2889    5.4127    0.0000 C   0  0
    9.2889    6.2381    0.0000 C   0  0
    8.5741    6.6508    0.0000 C   0  0
    8.5741    7.4762    0.0000 C   0  0
    7.8592    7.8889    0.0000 C   0  0
    7.8592    8.7143    0.0000 C   0  0
    7.1444    9.1270    0.0000 C   0  0
    7.1444    9.9524    0.0000 C   0  0
    6.4297   10.3651    0.0000 C   0  0
    6.4297   11.1905    0.0000 C   0  0
    5.7148   11.6032    0.0000 C   0  0
    5.7148   12.4286    0.0000 C   0  0
    5.0000   12.8413    0.0000 C   0  0
    5.0000   13.6667    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 18 17  1  1
 18 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 20  1  0
 23 24  1  0
 24 25  1  0
  2 19  1  6
 12 26  1  1
 20 27  1  6
 24 28  1  0
 19 29  1  0
 29 30  2  0
 29 45  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020653

> <Synonyms>
LMST03020653

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020653

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CCC(=C)\C(=C/C=C/2\CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C)\C1

> <MMDid>
28271

> <Molecular_Formula>
C43H74O2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.56888

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.8569    7.4748    0.0000 C   0  0
    7.8569    6.6493    0.0000 C   0  0  2  0  0  0
    8.5717    6.2366    0.0000 C   0  0
    9.2867    6.6493    0.0000 C   0  0
    9.2867    7.4748    0.0000 C   0  0
    8.5717    7.8876    0.0000 C   0  0
    8.5717    8.7097    0.0000 C   0  0
    9.9987    7.8859    0.0000 C   0  0
    9.2867    9.1226    0.0000 C   0  0
    9.2867    9.9481    0.0000 C   0  0
   10.0016   10.3609    0.0000 C   0  0  1  0  0  0
   10.0016   11.1864    0.0000 C   0  0  2  0  0  0
    9.2867   11.5991    0.0000 C   0  0
    8.5717   11.1864    0.0000 C   0  0
    8.5717   10.3609    0.0000 C   0  0
   10.7868   10.1057    0.0000 C   0  0
   11.2720   10.7736    0.0000 C   0  0
   10.7868   11.4415    0.0000 C   0  0  2  0  0  0
    7.1448    6.2383    0.0000 O   0  0
   10.7868   12.2670    0.0000 C   0  0  1  0  0  0
   11.4988   12.6781    0.0000 C   0  0
   12.2137   12.2653    0.0000 C   0  0
   12.9286   12.6781    0.0000 C   0  0
   13.6435   12.2653    0.0000 C   0  0
   14.3585   12.6781    0.0000 C   0  0
   10.0016   12.0119    0.0000 C   0  0
   10.0747   12.6781    0.0000 C   0  0
   13.6435   11.4431    0.0000 C   0  0
    6.4299    6.6510    0.0000 C   0  0
    6.4299    7.4765    0.0000 O   0  0
    5.0000    5.0000    0.0000 C   0  0
    5.7150    5.4128    0.0000 C   0  0
    5.7150    6.2383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 11 16  1  1
 16 17  1  0
 18 17  1  1
 18 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 20  1  0
 23 24  1  0
 24 25  1  0
  2 19  1  6
 12 26  1  1
 20 27  1  6
 24 28  1  0
 19 29  1  0
 29 30  2  0
 29 33  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020654

> <Synonyms>
LMST03020654

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020654

> <Canonical_Smiles>
CCCC(=O)O[C@H]1CCC(=C)\C(=C/C=C/2\CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C)\C1

> <MMDid>
28272

> <Molecular_Formula>
C31H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.38108

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7149    7.8892    0.0000 C   0  0
    5.7149    8.7114    0.0000 C   0  0
    6.4298    9.1241    0.0000 C   0  0  1  0  0  0
    6.4298    9.9496    0.0000 C   0  0  2  0  0  0
    5.7149   10.3624    0.0000 C   0  0
    5.0000    9.9496    0.0000 C   0  0
    5.0000    9.1241    0.0000 C   0  0
    7.2149    8.8690    0.0000 C   0  0
    7.7001    9.5369    0.0000 C   0  0
    7.2149   10.2047    0.0000 C   0  0  2  0  0  0
    6.4298   10.7751    0.0000 C   0  0
    7.2149   11.0302    0.0000 C   0  0  2  0  0  0
    6.5000   11.4429    0.0000 C   0  0
    7.9298   11.4429    0.0000 C   0  0
    8.6447   11.0302    0.0000 C   0  0
    9.3596   11.4429    0.0000 C   0  0
   10.0745   11.0302    0.0000 C   0  0
   10.0745   10.2080    0.0000 C   0  0
   10.7865   11.4413    0.0000 C   0  0
   10.7894   10.6174    0.0000 O   0  0
    6.4298    6.6510    0.0000 C   0  0
    6.4298    7.4765    0.0000 C   0  0
    5.7149    6.2382    0.0000 C   0  0
    5.7149    5.4127    0.0000 C   0  0  2  0  0  0
    6.4298    5.0000    0.0000 C   0  0
    7.1447    5.4127    0.0000 C   0  0
    7.1447    6.2382    0.0000 C   0  0
    7.8567    6.6493    0.0000 C   0  0
    5.0029    5.0017    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
 10  9  1  1
 10  4  1  0
  4 11  1  1
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 21 22  2  0
 22  1  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020655

> <Synonyms>
LMST03020655

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020655

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C/C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28273

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1418   11.1863    0.0000 C   0  0
    7.1418   10.3608    0.0000 C   0  0
    7.8567    9.9480    0.0000 C   0  0
    8.5716   10.3608    0.0000 C   0  0  1  0  0  0
    8.5716   11.1863    0.0000 C   0  0  2  0  0  0
    7.8567   11.5990    0.0000 C   0  0
    9.3567   10.1057    0.0000 C   0  0
    9.8419   10.7735    0.0000 C   0  0
    9.3567   11.4413    0.0000 C   0  0  2  0  0  0
    7.8567    9.1258    0.0000 C   0  0
    7.1418    8.7131    0.0000 C   0  0
    7.1418    7.8876    0.0000 C   0  0
    6.4269    7.4748    0.0000 C   0  0
    6.4269    6.6493    0.0000 C   0  0  2  0  0  0
    7.1418    6.2366    0.0000 C   0  0
    7.8567    6.6493    0.0000 C   0  0  1  0  0  0
    7.8567    7.4748    0.0000 C   0  0
    9.3567   12.2668    0.0000 C   0  0  1  0  0  0
   10.0716   12.6796    0.0000 C   0  0
    8.6447   12.6779    0.0000 C   0  0
    8.5716   12.0117    0.0000 C   0  0
    8.5687    7.8859    0.0000 C   0  0
    5.7149    6.2382    0.0000 O   0  0
   10.7865   12.2668    0.0000 C   0  0
   12.2163   12.2668    0.0000 C   0  0
   11.5014   12.6796    0.0000 C   0  0
    8.5687    6.2382    0.0000 O   0  0
    8.5687    5.4127    0.0000 C   0  0
    9.2837    5.0000    0.0000 C   0  0
    7.8538    5.0000    0.0000 O   0  0
    5.7149    5.4127    0.0000 C   0  0
    6.4298    5.0000    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   12.9312   12.6796    0.0000 C   0  0
   12.2163   11.4447    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  6
  5 21  1  1
 17 22  2  0
 14 23  1  6
 19 24  1  0
 25 26  1  0
 26 24  1  0
 16 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 23 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 25 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020656

> <Synonyms>
LMST03020656

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020656

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](C[C@H](OC(=O)C)C3=C)OC(=O)C)\CCC[C@]12C

> <MMDid>
28274

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    8.5712    6.2348    0.0000 C   0  0
    8.5712    7.0568    0.0000 C   0  0
    9.2860    7.4695    0.0000 C   0  0  1  0  0  0
    9.2860    8.2949    0.0000 C   0  0  2  0  0  0
    8.5712    8.7076    0.0000 C   0  0
    7.8564    8.2949    0.0000 C   0  0
    7.8564    7.4695    0.0000 C   0  0
   10.0710    7.2145    0.0000 C   0  0
   10.5561    7.8822    0.0000 C   0  0
   10.0710    8.5500    0.0000 C   0  0  2  0  0  0
   10.0710    9.3755    0.0000 C   0  0  1  0  0  0
   10.7858    9.7882    0.0000 C   0  0
   11.5007    9.3755    0.0000 C   0  0
    9.3562    9.7882    0.0000 C   0  0
    9.2860    9.1204    0.0000 C   0  0
   12.2155    9.7882    0.0000 C   0  0
   12.9302    9.3755    0.0000 C   0  0
   13.6451    9.7882    0.0000 C   0  0
   12.9302    8.5500    0.0000 C   0  0
    7.8564    5.8221    0.0000 C   0  0
    7.1415    6.2348    0.0000 C   0  0
    7.1415    7.0601    0.0000 C   0  0
    6.4267    7.4728    0.0000 C   0  0  1  0  0  0
    5.7119    7.0601    0.0000 C   0  0
    5.7119    6.2348    0.0000 C   0  0  2  0  0  0
    6.4267    5.8221    0.0000 C   0  0
    6.4267    5.0000    0.0000 C   0  0
    6.4267    8.2949    0.0000 O   0  0
    5.0000    5.8237    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  0
  3  8  1  1
  8  9  1  0
 10  9  1  1
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  6
  4 15  1  1
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 23 28  1  1
 25 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020657

> <Synonyms>
LMST03020657

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020657

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)[C@H](O)C[C@@H](O)C3

> <MMDid>
28275

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1421    8.7119    0.0000 C   0  0
    7.8571    9.1247    0.0000 C   0  0  1  0  0  0
    7.8571    9.9503    0.0000 C   0  0  2  0  0  0
    7.1421   10.3631    0.0000 C   0  0
    6.4271    9.9503    0.0000 C   0  0
    6.4271    9.1247    0.0000 C   0  0
    8.6423    8.8696    0.0000 C   0  0
    9.1276    9.5375    0.0000 C   0  0
    8.6423   10.2054    0.0000 C   0  0  2  0  0  0
    7.8571   10.7759    0.0000 C   0  0
    8.6423   11.0310    0.0000 C   0  0  1  0  0  0
    9.3544   11.4422    0.0000 C   0  0
   10.0694   11.0294    0.0000 C   0  0
   10.7844   11.4422    0.0000 C   0  0
   11.4994   11.0294    0.0000 C   0  0
    7.1421    7.8896    0.0000 C   0  0
    7.9302   11.4422    0.0000 C   0  0
   12.2144   11.4422    0.0000 C   0  0
   11.4994   10.2071    0.0000 C   0  0
    6.4271    7.4768    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0
    7.1421    6.2384    0.0000 C   0  0
    7.8542    6.6495    0.0000 C   0  0
    5.0000    5.0017    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  6
 15 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 23 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020658

> <Synonyms>
LMST03020658

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020658

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](F)CCC3=C)\CCC[C@]12C

> <MMDid>
28276

> <Molecular_Formula>
C27H43F

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.3348782

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    9.3132    7.4901    0.0000 C   0  0
    9.3132    6.6590    0.0000 C   0  0
   10.0330    6.2434    0.0000 C   0  0
   10.7528    6.6590    0.0000 C   0  0  1  0  0  0
   10.7528    7.4901    0.0000 C   0  0  2  0  0  0
   10.0330    7.9057    0.0000 C   0  0
   11.5433    6.4021    0.0000 C   0  0
   12.0318    7.0746    0.0000 C   0  0
   11.5433    7.7470    0.0000 C   0  0  2  0  0  0
   10.0330    5.4156    0.0000 C   0  0
    9.3132    5.0000    0.0000 C   0  0
   11.5433    8.5782    0.0000 C   0  0  1  0  0  0
   12.2631    8.9937    0.0000 C   0  0
   10.8264    8.9921    0.0000 C   0  0
   10.7528    8.3213    0.0000 C   0  0
   12.9829    8.5782    0.0000 C   0  0
   14.4225    8.5782    0.0000 C   0  0
   13.7027    8.9937    0.0000 C   0  0
   15.1423    8.9937    0.0000 C   0  0
   14.4225    7.7503    0.0000 C   0  0
    8.5933    5.4156    0.0000 C   0  0
    8.5933    6.2468    0.0000 C   0  0
    7.8734    6.6623    0.0000 C   0  0  2  0  0  0
    7.1536    6.2468    0.0000 C   0  0
    7.1536    5.4156    0.0000 C   0  0  1  0  0  0
    7.8734    5.0000    0.0000 C   0  0
    7.8734    7.4901    0.0000 O   0  0
    6.4367    5.0017    0.0000 O   0  0
    7.1536    7.9057    0.0000 C   0  0
    7.1536    8.7369    0.0000 C   0  0
    6.4367    7.4918    0.0000 O   0  0
    5.7169    5.4173    0.0000 C   0  0
    5.7169    6.2484    0.0000 O   0  0
    5.0000    5.0034    0.0000 C   0  0
    9.1198    6.5507    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  1  6
  5 15  1  1
 13 16  1  0
 17 18  1  0
 18 16  1  0
 17 19  1  0
 17 20  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 23 27  1  6
 25 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020659

> <Synonyms>
LMST03020659

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020659

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)[C@H](C[C@@H](C3)OC(=O)C)OC(=O)C

> <MMDid>
28277

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    8.5711    6.2347    0.0000 C   0  0
    8.5711    7.0568    0.0000 C   0  0
    9.2859    7.4695    0.0000 C   0  0  1  0  0  0
    9.2859    8.2949    0.0000 C   0  0  2  0  0  0
    8.5711    8.7076    0.0000 C   0  0
    7.8563    8.2949    0.0000 C   0  0
    7.8563    7.4695    0.0000 C   0  0
   10.0709    7.2144    0.0000 C   0  0
   10.5561    7.8822    0.0000 C   0  0
   10.0709    8.5499    0.0000 C   0  0  2  0  0  0
   10.0709    9.3753    0.0000 C   0  0  1  0  0  0
   10.7857    9.7880    0.0000 C   0  0
   11.5005    9.3753    0.0000 C   0  0
    9.3561    9.7880    0.0000 C   0  0
    9.2859    9.1202    0.0000 C   0  0
   12.2153    9.7880    0.0000 C   0  0
   12.9300    9.3753    0.0000 C   0  0
   13.6448    9.7880    0.0000 C   0  0
   12.9300    8.5499    0.0000 C   0  0
    7.8563    5.8221    0.0000 C   0  0
   13.6448    8.9626    0.0000 O   0  0
    7.1415    6.2347    0.0000 C   0  0
    7.1415    7.0601    0.0000 C   0  0
    6.4267    7.4728    0.0000 C   0  0  1  0  0  0
    5.7119    7.0601    0.0000 C   0  0
    5.7119    6.2347    0.0000 C   0  0  2  0  0  0
    6.4267    5.8221    0.0000 C   0  0
    6.4267    5.0000    0.0000 C   0  0
    5.0000    5.8237    0.0000 O   0  0
    6.4267    8.2949    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  0
  3  8  1  1
  8  9  1  0
 10  9  1  1
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  6
  4 15  1  1
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  2  0
 17 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  2  0
 27 28  1  0
 26 29  1  6
 24 30  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020660

> <Synonyms>
LMST03020660

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020660

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)[C@H](O)C[C@@H](O)C3

> <MMDid>
28278

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.0000    9.9476    0.0000 C   0  0
    5.0000    9.1219    0.0000 C   0  0
    5.7151    8.7090    0.0000 C   0  0
    6.4301    9.1219    0.0000 C   0  0  1  0  0  0
    6.4301    9.9476    0.0000 C   0  0  2  0  0  0
    5.7151   10.3604    0.0000 C   0  0
    7.2154    8.8667    0.0000 C   0  0
    7.7007    9.5347    0.0000 C   0  0
    7.2154   10.2027    0.0000 C   0  0  2  0  0  0
    6.4301   10.7732    0.0000 C   0  0
    7.2154   11.0284    0.0000 C   0  0  1  0  0  0
    7.9305   11.4412    0.0000 C   0  0
    5.7151    7.8867    0.0000 C   0  0
    6.4301    7.4738    0.0000 C   0  0
    6.4301    6.6514    0.0000 C   0  0
    5.7151    6.2385    0.0000 C   0  0
    5.7151    5.4128    0.0000 C   0  0  2  0  0  0
    6.4301    5.0000    0.0000 C   0  0
    7.1452    5.4128    0.0000 C   0  0  1  0  0  0
    7.1452    6.2385    0.0000 C   0  0
    5.0029    5.0017    0.0000 O   0  0
    7.8574    5.0017    0.0000 O   0  0
    7.8574    6.6497    0.0000 C   0  0
    6.5032   11.4396    0.0000 C   0  0
    8.6455   11.0284    0.0000 C   0  0
    9.3606   11.4412    0.0000 C   0  0
   10.0757   11.0284    0.0000 C   0  0
   10.7907   11.4412    0.0000 C   0  0
   10.0757   10.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 17 21  1  6
 19 22  1  1
 20 23  2  0
 11 24  1  6
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020661

> <Synonyms>
LMST03020661

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020661

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C/C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28279

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7122    6.2386    0.0000 C   0  0
    5.7122    5.4129    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4129    0.0000 C   0  0
    7.1423    6.2386    0.0000 C   0  0  1  0  0  0
    6.4272    6.6515    0.0000 C   0  0
    6.4272    7.4738    0.0000 C   0  0
    7.1423    7.8867    0.0000 C   0  0
    7.1423    8.7089    0.0000 C   0  0
    7.8574    9.1218    0.0000 C   0  0  1  0  0  0
    7.8574    9.9475    0.0000 C   0  0  2  0  0  0
    7.1423   10.3603    0.0000 C   0  0
    6.4272    9.9475    0.0000 C   0  0
    6.4272    9.1218    0.0000 C   0  0
    8.6425    8.8666    0.0000 C   0  0
    9.1279    9.5346    0.0000 C   0  0
    8.6425   10.2026    0.0000 C   0  0  2  0  0  0
    7.8574   10.7731    0.0000 C   0  0
    8.6425   11.0283    0.0000 C   0  0  1  0  0  0
    9.3547   11.4395    0.0000 C   0  0
   10.0698   11.0266    0.0000 C   0  0
   10.7849   11.4395    0.0000 C   0  0
   11.4999   11.0266    0.0000 C   0  0
   12.2150   11.4395    0.0000 C   0  0
   11.4999   10.2043    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.9305   11.4395    0.0000 C   0  0
    7.8545    6.6498    0.0000 C   0  0
    8.5695    6.2370    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 19 27  1  6
  2 26  1  6
  5 28  1  1
 28 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020662

> <Synonyms>
LMST03020662

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020662

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CC[C@@H]3CO)\CCC[C@]12C

> <MMDid>
28280

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0
    7.1421    6.2384    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    6.4271    7.4734    0.0000 C   0  0
    7.1421    7.8862    0.0000 C   0  0
    7.1421    8.7085    0.0000 C   0  0
    7.8570    9.1213    0.0000 C   0  0  1  0  0  0
    7.8570    9.9469    0.0000 C   0  0  2  0  0  0
    7.1421   10.3597    0.0000 C   0  0
    6.4271    9.9469    0.0000 C   0  0
    6.4271    9.1213    0.0000 C   0  0
    8.6422    8.8662    0.0000 C   0  0
    9.1275    9.5341    0.0000 C   0  0
    8.6422   10.2020    0.0000 C   0  0  2  0  0  0
    7.8570   10.7725    0.0000 C   0  0
    8.6422   11.0276    0.0000 C   0  0  1  0  0  0
    9.3543   11.4387    0.0000 C   0  0
    7.9272   11.4404    0.0000 C   0  0
   10.0693   11.0259    0.0000 C   0  0
   10.7843   11.4387    0.0000 C   0  0
   11.4993   11.0259    0.0000 C   0  0
   12.2142   11.4387    0.0000 C   0  0
   11.4993   10.2037    0.0000 C   0  0
    7.8542    6.6495    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
   12.2142   10.6131    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  5 27  2  0
  2 28  1  6
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020663

> <Synonyms>
LMST03020663

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020663

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28281

> <Molecular_Formula>
C27H43FO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.3297932

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0
    7.1421    6.2384    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    6.4271    7.4735    0.0000 C   0  0
    7.1421    7.8863    0.0000 C   0  0
    7.1421    8.7086    0.0000 C   0  0
    7.8571    9.1214    0.0000 C   0  0  1  0  0  0
    7.8571    9.9470    0.0000 C   0  0  2  0  0  0
    7.1421   10.3598    0.0000 C   0  0
    6.4271    9.9470    0.0000 C   0  0
    6.4271    9.1214    0.0000 C   0  0
    8.6423    8.8662    0.0000 C   0  0
    9.1276    9.5342    0.0000 C   0  0
    8.6423   10.2021    0.0000 C   0  0  2  0  0  0
    7.8571   10.7726    0.0000 C   0  0
    8.6423   11.0277    0.0000 C   0  0  1  0  0  0
    9.3544   11.4388    0.0000 C   0  0
    7.9273   11.4405    0.0000 C   0  0
   10.0694   11.0260    0.0000 C   0  0
   10.7844   11.4388    0.0000 C   0  0
   11.4994   11.0260    0.0000 C   0  0
   12.2144   11.4388    0.0000 C   0  0
   11.4994   10.2038    0.0000 C   0  0
    7.8542    6.6495    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  2  0
  2 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020664

> <Synonyms>
LMST03020664

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020664

> <Canonical_Smiles>
C[C@H](CCCC(=C)C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28282

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    7.1447    8.2954    0.0000 C   0  0
    7.1447    7.4699    0.0000 C   0  0
    7.8596    7.0571    0.0000 C   0  0
    8.5745    7.4699    0.0000 C   0  0  1  0  0  0
    8.5745    8.2954    0.0000 C   0  0  2  0  0  0
    7.8596    8.7081    0.0000 C   0  0
    9.3596    7.2148    0.0000 C   0  0
    9.8449    7.8826    0.0000 C   0  0
    9.3596    8.5505    0.0000 C   0  0  2  0  0  0
    7.8596    6.2349    0.0000 C   0  0
    7.1447    5.8222    0.0000 C   0  0
    8.5745    9.1209    0.0000 C   0  0
    9.3596    9.3760    0.0000 C   0  0  1  0  0  0
   10.0745    9.7887    0.0000 C   0  0
   10.7895    9.3760    0.0000 C   0  0
   11.5044    9.7887    0.0000 C   0  0
   12.2193    9.3760    0.0000 C   0  0
   12.9342    9.7887    0.0000 C   0  0
   12.2193    8.5538    0.0000 C   0  0
    8.6476    9.7870    0.0000 C   0  0
    6.4298    6.2349    0.0000 C   0  0
    6.4298    7.0604    0.0000 C   0  0
    5.7149    7.4732    0.0000 C   0  0  1  0  0  0
    5.0000    7.0604    0.0000 C   0  0
    5.0000    6.2349    0.0000 C   0  0
    5.7149    5.8222    0.0000 C   0  0
    5.7149    8.2954    0.0000 O   0  0
    5.7149    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  1  0
 10 11  2  0
  5 12  1  1
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 13 20  1  6
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 23 27  1  1
 26 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020665

> <Synonyms>
LMST03020665

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020665

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C/C3=C(C)CC[C@@H](O)C3

> <MMDid>
28283

> <Molecular_Formula>
C27H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.323565

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1422    7.8898    0.0000 C   0  0
    7.1422    8.7121    0.0000 C   0  0
    7.8572    9.1249    0.0000 C   0  0  1  0  0  0
    7.8572    9.9506    0.0000 C   0  0  2  0  0  0
    7.1422   10.3634    0.0000 C   0  0
    6.4272    9.9506    0.0000 C   0  0
    6.4272    9.1249    0.0000 C   0  0
    8.6425    8.8698    0.0000 C   0  0
    9.1278    9.5377    0.0000 C   0  0
    8.6425   10.2057    0.0000 C   0  0  2  0  0  0
    7.8572   10.7762    0.0000 C   0  0
    8.6425   11.0313    0.0000 C   0  0  1  0  0  0
    9.3546   11.4425    0.0000 C   0  0
    7.9275   11.4442    0.0000 C   0  0
    6.4272    7.4769    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    5.7121    6.2385    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1422    5.4128    0.0000 C   0  0  1  0  0  0
    7.1422    6.2385    0.0000 C   0  0
    7.8544    5.0017    0.0000 O   0  0
    5.0000    5.0017    0.0000 O   0  0
   10.0697   11.0297    0.0000 C   0  0
   10.7847   11.4425    0.0000 C   0  0  1  0  0  0
   11.4997   11.0297    0.0000 C   0  0
   12.2148   11.4425    0.0000 C   0  0
    7.8544    6.6496    0.0000 C   0  0
   10.7847   12.2648    0.0000 O   0  0
   11.4997   10.2074    0.0000 C   0  0
   12.2148   10.6169    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
 10  9  1  1
 10  4  1  0
  4 11  1  1
 10 12  1  0
 12 13  1  0
 12 14  1  6
  1 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  1
 18 23  1  6
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
 25 29  1  6
 26 30  1  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020666

> <Synonyms>
LMST03020666

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020666

> <Canonical_Smiles>
C[C@H](CC[C@H](O)C(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28284

> <Molecular_Formula>
C27H43FO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.3196232

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0  2  0  0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    6.4272    7.4737    0.0000 C   0  0
    7.1423    7.8865    0.0000 C   0  0
    7.1423    8.7088    0.0000 C   0  0
    7.8573    9.1217    0.0000 C   0  0  1  0  0  0
    7.8573    9.9473    0.0000 C   0  0  2  0  0  0
    7.1423   10.3602    0.0000 C   0  0
    6.4272    9.9473    0.0000 C   0  0
    6.4272    9.1217    0.0000 C   0  0
    8.6426    8.8665    0.0000 C   0  0
    9.1279    9.5345    0.0000 C   0  0
    8.6426   10.2025    0.0000 C   0  0  2  0  0  0
    7.8573   10.7730    0.0000 C   0  0
    8.6426   11.0281    0.0000 C   0  0  1  0  0  0
    9.3546   11.4393    0.0000 C   0  0
    7.9275   11.4410    0.0000 C   0  0
   10.0698   11.0265    0.0000 C   0  0
   10.7847   11.4393    0.0000 C   0  0
   11.4998   11.0265    0.0000 C   0  0
   12.2148   11.4393    0.0000 C   0  0
   11.4998   10.2041    0.0000 C   0  0
   12.2148   10.6136    0.0000 F   0  0
    7.8544    6.6497    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8544    5.0017    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  5 28  2  0
  2 29  1  6
  4 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020667

> <Synonyms>
LMST03020667

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020667

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)F)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C

> <MMDid>
28285

> <Molecular_Formula>
C27H42F2O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.3203714

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    5.7103    6.2353    0.0000 C   0  0
    5.7103    5.4118    0.0000 C   0  0  2  0  0  0
    6.4235    5.0000    0.0000 C   0  0
    7.1367    5.4118    0.0000 C   0  0  1  0  0  0
    7.1367    6.2353    0.0000 C   0  0
    6.4235    6.6470    0.0000 C   0  0
    6.4235    7.4672    0.0000 C   0  0
    7.1367    7.8790    0.0000 C   0  0
    7.1367    8.6992    0.0000 C   0  0
    7.8498    9.1109    0.0000 C   0  0  1  0  0  0
    7.8498    9.9344    0.0000 C   0  0  2  0  0  0
    7.1367   10.3462    0.0000 C   0  0
    6.4235    9.9344    0.0000 C   0  0
    6.4235    9.1109    0.0000 C   0  0
    8.6331    8.8564    0.0000 C   0  0
    9.1171    9.5227    0.0000 C   0  0
    8.6331   10.1889    0.0000 C   0  0  2  0  0  0
    8.6331   11.0124    0.0000 C   0  0  1  0  0  0
    9.3462   11.4242    0.0000 C   0  0
   10.0594   11.0124    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8470    6.6454    0.0000 C   0  0
    7.9199   11.4242    0.0000 C   0  0
    7.8498   10.7579    0.0000 C   0  0
   11.5249   10.9356    0.0000 C   0  0
   12.2381   11.3474    0.0000 C   0  0
   11.5249   10.1121    0.0000 C   0  0
   12.2381   10.5239    0.0000 O   0  0
    7.8470    5.0017    0.0000 O   0  0
   10.7726   11.4242    0.0000 C   0  0
   10.0594   10.1922    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  0
  5 22  2  0
 17 18  1  0
 18 23  1  6
  2 21  1  6
 11 24  1  1
 19 20  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  4 29  1  1
 20 30  1  0
 30 25  1  0
 20 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020668

> <Synonyms>
LMST03020668

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020668

> <Canonical_Smiles>
C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28286

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.1423    8.7123    0.0000 C   0  0
    7.8574    9.1251    0.0000 C   0  0  1  0  0  0
    7.8574    9.9506    0.0000 C   0  0  2  0  0  0
    7.1423   10.3635    0.0000 C   0  0
    6.4272    9.9506    0.0000 C   0  0  2  0  0  0
    6.4272    9.1251    0.0000 C   0  0
    8.6427    8.8699    0.0000 C   0  0
    9.1280    9.5378    0.0000 C   0  0
    8.6427   10.2058    0.0000 C   0  0  2  0  0  0
    7.8574   10.7764    0.0000 C   0  0
    8.6427   11.0315    0.0000 C   0  0  1  0  0  0
    9.3547   11.4427    0.0000 C   0  0
   10.0698   11.0299    0.0000 C   0  0
   10.7849   11.4427    0.0000 C   0  0
   11.4999   11.0299    0.0000 C   0  0
    7.1423    7.8899    0.0000 C   0  0
    7.9305   11.4427    0.0000 C   0  0
   12.2150   11.4427    0.0000 C   0  0
   11.4999   10.2074    0.0000 C   0  0
    6.4272    7.4771    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    5.7122    6.2384    0.0000 C   0  0
    5.7122    5.4127    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4127    0.0000 C   0  0
    7.1423    6.2384    0.0000 C   0  0
    7.8545    6.6497    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    5.7151   10.3619    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  6
 15 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 23 28  1  6
  5 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020669

> <Synonyms>
LMST03020669

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020669

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\C[C@H](O)C[C@]12C

> <MMDid>
28287

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 51 55  0  0  0  0            999 V2000
   10.0004   15.7237    0.0000 C   0  0
   10.0004   14.8979    0.0000 C   0  0
   10.7156   14.4850    0.0000 C   0  0
   11.4307   14.8979    0.0000 C   0  0  1  0  0  0
   11.4307   15.7237    0.0000 C   0  0  2  0  0  0
   10.7156   16.1366    0.0000 C   0  0
   12.2161   14.6427    0.0000 C   0  0
   12.7015   15.3108    0.0000 C   0  0
   12.2161   15.9789    0.0000 C   0  0  2  0  0  0
   10.7156   13.6625    0.0000 C   0  0
   12.2161   16.8047    0.0000 C   0  0  1  0  0  0
   12.9313   17.2176    0.0000 C   0  0
   11.5038   17.2159    0.0000 C   0  0
   11.4307   16.5495    0.0000 C   0  0
   13.6464   16.8047    0.0000 C   0  0
   15.0767   16.8047    0.0000 C   0  0
   14.3615   17.2176    0.0000 C   0  0
   15.7919   17.2176    0.0000 C   0  0
   15.0767   15.9822    0.0000 C   0  0
   10.0004   13.2497    0.0000 C   0  0
   10.0004   12.4239    0.0000 C   0  0
    9.2852   12.0110    0.0000 C   0  0
    9.2852   11.1852    0.0000 C   0  0  2  0  0  0
   10.0004   10.7723    0.0000 C   0  0
   10.7156   11.1852    0.0000 C   0  0  1  0  0  0
   10.7156   12.0110    0.0000 C   0  0
    8.5730    9.9482    0.0000 C   0  0  2  0  0  0
    7.8578    9.5353    0.0000 O   0  0
    7.8578    8.7095    0.0000 C   0  0  1  0  0  0
    8.5730    8.2966    0.0000 C   0  0  2  0  0  0
    9.2881    8.7095    0.0000 C   0  0  1  0  0  0
    9.2881    9.5353    0.0000 C   0  0  1  0  0  0
   10.0004    9.9465    0.0000 O   0  0
    8.5730    7.4741    0.0000 O   0  0
   10.0004    8.2982    0.0000 O   0  0
    7.1455    8.2982    0.0000 C   0  0
    6.4303    8.7111    0.0000 O   0  0
    7.8578    7.0612    0.0000 C   0  0  2  0  0  0
    7.1426    7.4741    0.0000 O   0  0
    6.4275    7.0612    0.0000 C   0  0  1  0  0  0
    6.4275    6.2354    0.0000 C   0  0  2  0  0  0
    7.1426    5.8225    0.0000 C   0  0  1  0  0  0
    7.8578    6.2354    0.0000 C   0  0  1  0  0  0
    8.5701    5.8241    0.0000 O   0  0
    5.7152    5.8241    0.0000 O   0  0
    5.7152    7.4724    0.0000 C   0  0
    7.1426    5.0000    0.0000 O   0  0
    5.0000    7.0595    0.0000 O   0  0
    8.5730   10.7740    0.0000 O   0  0
   11.4279   12.4222    0.0000 C   0  0
   11.4279   10.7740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 12 15  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 16 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 27 49  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 32 33  1  6
 30 34  1  6
 31 35  1  1
 29 36  1  1
 36 37  1  0
 38 34  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 43 44  1  6
 41 45  1  6
 40 46  1  1
 42 47  1  1
 46 48  1  0
 23 49  1  6
 26 50  2  0
 25 51  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020670

> <Synonyms>
LMST03020670

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020670

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](C[C@H](O)C3=C)O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)\CCC[C@]12C

> <MMDid>
28288

> <Molecular_Formula>
C39H64O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
724.43978

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    8.5236   13.1473    0.0000 C   0  0
    8.5236   12.3309    0.0000 C   0  0
    9.2306   11.9227    0.0000 C   0  0
    9.9376   12.3309    0.0000 C   0  0  1  0  0  0
    9.9376   13.1473    0.0000 C   0  0  2  0  0  0
    9.2306   13.5554    0.0000 C   0  0
   10.7140   12.0786    0.0000 C   0  0
   11.1939   12.7391    0.0000 C   0  0
   10.7140   13.3995    0.0000 C   0  0  2  0  0  0
    9.2306   11.1096    0.0000 C   0  0
   10.6233   14.6973    0.0000 C   0  0  1  0  0  0
   11.4256   14.5654    0.0000 C   0  0
    9.8122   14.6406    0.0000 C   0  0
    9.8809   13.9584    0.0000 C   0  0
   11.9409   15.1943    0.0000 C   0  0
   12.1693   16.5840    0.0000 C   0  0
   11.6540   15.9551    0.0000 C   0  0
   11.8824   17.3447    0.0000 C   0  0
   12.9716   16.4521    0.0000 C   0  0
    8.5264   10.7031    0.0000 C   0  0
    8.5264    9.8900    0.0000 C   0  0
    7.8194    9.4818    0.0000 C   0  0
    7.8194    8.6654    0.0000 C   0  0  2  0  0  0
    8.5264    8.2573    0.0000 C   0  0
    9.2334    8.6654    0.0000 C   0  0  1  0  0  0
    9.2334    9.4818    0.0000 C   0  0
    7.1153    8.2589    0.0000 O   0  0
    7.1153    7.4458    0.0000 C   0  0  1  0  0  0
    6.4083    7.0376    0.0000 O   0  0
    6.4083    6.2213    0.0000 C   0  0  1  0  0  0
    7.1153    5.8131    0.0000 C   0  0  2  0  0  0
    7.8223    6.2213    0.0000 C   0  0  1  0  0  0
    7.8223    7.0376    0.0000 C   0  0  1  0  0  0
    8.5264    7.4442    0.0000 O   0  0
    7.1153    5.0000    0.0000 O   0  0
    8.5264    5.8147    0.0000 O   0  0
    5.7041    5.8147    0.0000 C   0  0
    5.0000    6.2213    0.0000 O   0  0
    5.7041    5.0016    0.0000 O   0  0
    9.9376    8.2589    0.0000 O   0  0
    9.9376    9.8884    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  6
  5 14  1  1
 12 15  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 16 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 23 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  6
 31 35  1  6
 32 36  1  1
 30 37  1  1
 37 38  2  0
 37 39  1  0
 28 27  1  6
 25 40  1  1
 26 41  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020671

> <Synonyms>
LMST03020671

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020671

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](C[C@H](O)C3=C)O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)\CCC[C@]12C

> <MMDid>
28289

> <Molecular_Formula>
C33H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.36622

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    5.7118    6.8214    0.0000 C   0  0
    5.7118    5.9962    0.0000 C   0  0  1  0  0  0
    6.4265    5.5836    0.0000 C   0  0
    7.1412    5.9962    0.0000 C   0  0  2  0  0  0
    7.1412    6.8214    0.0000 C   0  0  2  0  0  0
    6.4265    7.2341    0.0000 C   0  0
    7.8559    5.5836    0.0000 C   0  0  1  0  0  0
    8.5706    5.9962    0.0000 C   0  0
    8.5706    6.8214    0.0000 C   0  0
    7.8559    7.2341    0.0000 C   0  0  2  0  0  0
    9.2853    7.2341    0.0000 C   0  0  1  0  0  0
    9.2853    8.0593    0.0000 C   0  0  2  0  0  0
    8.5706    8.4720    0.0000 C   0  0
    7.8559    8.0593    0.0000 C   0  0
   10.0701    6.9791    0.0000 C   0  0
   10.5552    7.6467    0.0000 C   0  0
   10.0701    8.3144    0.0000 C   0  0  2  0  0  0
   10.0701    9.1396    0.0000 C   0  0  1  0  0  0
   10.7848    9.5522    0.0000 C   0  0
   11.4995    9.1396    0.0000 C   0  0
   12.2142    9.5522    0.0000 C   0  0
   12.9289    9.1396    0.0000 C   0  0
   13.6436    9.5522    0.0000 C   0  0
   12.9289    8.3177    0.0000 C   0  0
    9.3584    9.5505    0.0000 C   0  0
    9.2853    8.8846    0.0000 C   0  0
    7.1412    7.6467    0.0000 C   0  0
    7.1412    5.1709    0.0000 O   0  0
    5.0000    5.5852    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 17 16  1  1
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  6
 12 26  1  1
  5 27  1  1
  4 28  1  1
  7 28  1  1
  2 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020672

> <Synonyms>
LMST03020672

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020672

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
28290

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    7.1443    8.7108    0.0000 C   0  0
    7.1443    7.8854    0.0000 C   0  0
    7.8591    7.4727    0.0000 C   0  0
    8.5739    7.8854    0.0000 C   0  0  1  0  0  0
    8.5739    8.7108    0.0000 C   0  0  2  0  0  0
    7.8591    9.1235    0.0000 C   0  0
    9.3589    7.6304    0.0000 C   0  0
    9.8440    8.2981    0.0000 C   0  0
    9.3589    8.9658    0.0000 C   0  0  2  0  0  0
    7.8591    6.6507    0.0000 C   0  0
    7.1443    6.2380    0.0000 C   0  0
    9.3589    9.7912    0.0000 C   0  0  1  0  0  0
   10.0737   10.2039    0.0000 C   0  0
   10.7884    9.7912    0.0000 C   0  0
   11.5032   10.2039    0.0000 C   0  0
   12.2180    9.7912    0.0000 C   0  0
   12.9328   10.2039    0.0000 C   0  0
   12.2180    8.9692    0.0000 C   0  0
    8.6470   10.2022    0.0000 C   0  0
   12.9328    9.3785    0.0000 O   0  0
    8.5739    9.5361    0.0000 C   0  0
    6.4296    6.6507    0.0000 C   0  0
    5.7148    6.2380    0.0000 C   0  0
    5.7148    5.4127    0.0000 C   0  0
    6.4296    5.0000    0.0000 C   0  0
    7.1443    5.4127    0.0000 C   0  0  2  0  0  0
    6.4296    7.4761    0.0000 C   0  0
    5.7148    7.8888    0.0000 C   0  0
    5.0000    7.4761    0.0000 C   0  0
    5.0000    6.6507    0.0000 C   0  0
    7.8562    5.0017    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  9  8  1  1
  9  5  1  0
  3 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  6
 16 20  1  0
  5 21  1  1
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 23  1  0
 26 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020673

> <Synonyms>
LMST03020673

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020673

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C3[C@@H](O)CCC4=C3CCCC4)\CCC[C@]12C

> <MMDid>
28291

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1422    7.8897    0.0000 C   0  0
    7.1422    8.7120    0.0000 C   0  0
    7.8572    9.1248    0.0000 C   0  0  1  0  0  0
    7.8572    9.9505    0.0000 C   0  0  2  0  0  0
    7.1422   10.3633    0.0000 C   0  0
    6.4272    9.9505    0.0000 C   0  0
    6.4272    9.1248    0.0000 C   0  0
    8.6424    8.8697    0.0000 C   0  0
    9.1277    9.5376    0.0000 C   0  0
    8.6424   10.2056    0.0000 C   0  0  2  0  0  0
    7.8572   10.7761    0.0000 C   0  0
    8.6424   11.0312    0.0000 C   0  0  1  0  0  0
    9.3545   11.4424    0.0000 C   0  0
   10.0696   11.0295    0.0000 C   0  0  2  0  0  0
   10.7846   11.4424    0.0000 C   0  0
   11.4996   11.0295    0.0000 C   0  0  2  0  0  0
    7.9274   11.4440    0.0000 C   0  0
   12.2146   11.4424    0.0000 C   0  0
   11.4996   10.2073    0.0000 C   0  0
   12.2146   10.6167    0.0000 O   0  0
   12.9296   11.0295    0.0000 O   0  0
   10.0696   10.2073    0.0000 O   0  0
    6.4271    7.4769    0.0000 C   0  0
    6.4271    6.6513    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1422    5.4128    0.0000 C   0  0  1  0  0  0
    7.1422    6.2384    0.0000 C   0  0
    7.8543    6.6496    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8543    5.0017    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
 10  9  1  1
 10  4  1  0
  4 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
 16 18  1  0
 16 19  1  0
 16 20  1  1
 18 21  1  0
 14 22  1  6
  1 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 26 31  1  6
 28 32  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020674

> <Synonyms>
LMST03020674

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020674

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C[C@](C)(O)CO)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28292

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    7.1399    7.4710    0.0000 C   0  0
    7.1399    6.6473    0.0000 C   0  0  2  0  0  0
    7.8532    6.2355    0.0000 C   0  0  1  0  0  0
    8.5666    6.6473    0.0000 C   0  0  1  0  0  0
    8.5666    7.4710    0.0000 C   0  0
    7.8532    7.8828    0.0000 C   0  0
    7.8532    8.7031    0.0000 C   0  0
    8.5666    9.1150    0.0000 C   0  0
    8.5666    9.9353    0.0000 C   0  0
    9.2799   10.3471    0.0000 C   0  0  1  0  0  0
    9.2799   11.1708    0.0000 C   0  0  2  0  0  0
    8.5666   11.5826    0.0000 C   0  0
    7.8532   11.1708    0.0000 C   0  0
    7.8532   10.3471    0.0000 C   0  0
   10.0632   10.0926    0.0000 C   0  0
   10.5473   10.7590    0.0000 C   0  0
   10.0632   11.4253    0.0000 C   0  0  2  0  0  0
   10.0632   12.2490    0.0000 C   0  0  1  0  0  0
   10.7765   12.6608    0.0000 C   0  0
   11.4898   12.2490    0.0000 C   0  0
    6.4295    6.2372    0.0000 O   0  0
    9.2770    7.8812    0.0000 C   0  0
   12.9556   12.1722    0.0000 C   0  0
   13.6689   12.5840    0.0000 C   0  0
   12.2031   12.6608    0.0000 C   0  0
    9.3528   12.6592    0.0000 C   0  0
    9.2770    6.2372    0.0000 O   0  0
   12.9556   11.3485    0.0000 C   0  0
   13.6689   11.7603    0.0000 O   0  0
    7.8532    5.4118    0.0000 O   0  0
    7.1399    5.0000    0.0000 C   0  0
    6.4266    5.4118    0.0000 C   0  0
    5.7133    5.0000    0.0000 C   0  0
    5.0000    5.4118    0.0000 O   0  0
    9.2799   11.9945    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
  5 22  2  0
 19 20  1  0
 23 24  1  0
 20 25  1  0
 25 23  1  0
 18 26  1  6
 17 18  1  0
 23 28  1  0
 23 29  1  0
  4 27  1  1
  2 21  1  6
  3 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  1
 18 19  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020675

> <Synonyms>
LMST03020675

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020675

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)[C@H](OCCCO)[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28293

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    7.1419    8.7115    0.0000 C   0  0
    7.8568    9.1243    0.0000 C   0  0  1  0  0  0
    7.8568    9.9498    0.0000 C   0  0  2  0  0  0
    7.1419   10.3626    0.0000 C   0  0
    6.4270    9.9498    0.0000 C   0  0
    6.4270    9.1243    0.0000 C   0  0
    8.6419    8.8692    0.0000 C   0  0
    9.1272    9.5371    0.0000 C   0  0
    8.6419   10.2049    0.0000 C   0  0  2  0  0  0
    7.8568   10.7753    0.0000 C   0  0
    8.6419   11.0305    0.0000 C   0  0  1  0  0  0
    9.3540   11.4415    0.0000 C   0  0
   10.0689   11.0288    0.0000 C   0  0
   10.7838   11.4415    0.0000 C   0  0
   11.4988   11.0288    0.0000 C   0  0
    7.1419    7.8893    0.0000 C   0  0
    7.9299   11.4415    0.0000 C   0  0
   12.2137   11.4415    0.0000 C   0  0
   11.4988   10.2066    0.0000 C   0  0
    6.4270    7.4766    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    5.7120    6.2383    0.0000 C   0  0
    5.7120    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1419    5.4128    0.0000 C   0  0
    7.1419    6.2383    0.0000 C   0  0
    7.8539    6.6494    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
   10.2001   12.0253    0.0000 F   0  0
   11.3676   12.0253    0.0000 F   0  0
   12.2137   10.6160    0.0000 O   0  0
   12.9286   11.0288    0.0000 C   0  0
   12.2137    9.7938    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  6
 15 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 23 28  1  6
 14 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020676

> <Synonyms>
LMST03020676

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020676

> <Canonical_Smiles>
CCC(O)(CC)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28294

> <Molecular_Formula>
C29H46F2O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.3465864

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    6.4269    8.3003    0.0000 C   0  0
    6.4269    9.1224    0.0000 C   0  0
    7.1417    9.5351    0.0000 C   0  0
    7.1417   10.3573    0.0000 C   0  0
    7.8566   10.7700    0.0000 C   0  0  1  0  0  0
    7.8566   11.5955    0.0000 C   0  0  2  0  0  0
    7.1417   12.0082    0.0000 C   0  0
    6.4269   11.5955    0.0000 C   0  0
    6.4269   10.7700    0.0000 C   0  0
    8.6418   10.5149    0.0000 C   0  0
    9.1269   11.1827    0.0000 C   0  0
    8.6418   11.8506    0.0000 C   0  0  2  0  0  0
    8.6418   12.6760    0.0000 C   0  0  2  0  0  0
    7.9269   13.0887    0.0000 C   0  0
    9.3566   13.0887    0.0000 C   0  0
   10.0715   12.6760    0.0000 C   0  0
   10.7864   13.0887    0.0000 C   0  0
   11.5013   12.6760    0.0000 C   0  0
   12.2161   13.0887    0.0000 C   0  0
    7.8566   12.4209    0.0000 C   0  0
   11.5013   11.8539    0.0000 C   0  0
   12.2161   12.2633    0.0000 O   0  0
    5.7120    7.8875    0.0000 C   0  0
    5.7120    7.0620    0.0000 C   0  0  2  0  0  0
    6.4269    6.6493    0.0000 C   0  0
    7.1417    7.0620    0.0000 C   0  0
    7.1417    7.8875    0.0000 C   0  0
    5.0000    6.6509    0.0000 N   0  0
    7.8537    8.2986    0.0000 C   0  0
    5.0000    5.8255    0.0000 N   0  0
    5.0000    5.0000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  1
 10 11  1  0
 12 11  1  1
 12  6  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 13  1  0
  6 20  1  1
 18 21  1  0
 18 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  1  1  0
 24 28  1  6
 27 29  2  0
 28 30  2  0
 30 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020677

> <Synonyms>
LMST03020677

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020677

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)N=N=N)\CCC[C@]12C

> <MMDid>
28295

> <Molecular_Formula>
C27H44N3O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.348437

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6514    0.0000 C   0  0
    6.4272    7.4737    0.0000 C   0  0
    7.1423    7.8866    0.0000 C   0  0
    7.1423    8.7089    0.0000 C   0  0
    7.8574    9.1218    0.0000 C   0  0  1  0  0  0
    7.8574    9.9475    0.0000 C   0  0  2  0  0  0
    7.1423   10.3603    0.0000 C   0  0
    6.4272    9.9475    0.0000 C   0  0
    6.4272    9.1218    0.0000 C   0  0
    8.6426    8.8666    0.0000 C   0  0
    9.1280    9.5345    0.0000 C   0  0
    8.6426   10.2026    0.0000 C   0  0  2  0  0  0
    7.8574   10.7731    0.0000 C   0  0
    8.6426   11.0283    0.0000 C   0  0  1  0  0  0
    9.3548   11.4395    0.0000 C   0  0  1  0  0  0
    7.9276   11.4411    0.0000 C   0  0
   10.0699   11.0266    0.0000 C   0  0
   10.7850   11.4395    0.0000 C   0  0
   11.5000   11.0266    0.0000 C   0  0
   12.2151   11.4395    0.0000 C   0  0
   11.5000   10.2043    0.0000 C   0  0
    7.8545    6.6497    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    9.3548   12.2618    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  5 27  2  0
  2 28  1  6
 20 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020678

> <Synonyms>
LMST03020678

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020678

> <Canonical_Smiles>
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28296

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    5.7102    6.2334    0.0000 C   0  0
    5.7102    5.4100    0.0000 C   0  0
    7.1363    5.4100    0.0000 C   0  0
    7.1363    6.2334    0.0000 C   0  0
    6.4233    6.6451    0.0000 C   0  0
    6.4233    7.4651    0.0000 C   0  0
    7.1363    7.8768    0.0000 C   0  0
    7.1363    8.6969    0.0000 C   0  0
    7.8494    9.1086    0.0000 C   0  0  1  0  0  0
    7.8494    9.9320    0.0000 C   0  0  2  0  0  0
    7.1363   10.3436    0.0000 C   0  0
    6.4233    9.9320    0.0000 C   0  0
    6.4233    9.1086    0.0000 C   0  0
    8.6325    8.8541    0.0000 C   0  0
    9.1164    9.5203    0.0000 C   0  0
    8.6325   10.1864    0.0000 C   0  0  2  0  0  0
    8.6325   11.0098    0.0000 C   0  0  1  0  0  0
    9.3455   11.4215    0.0000 C   0  0
   10.0586   11.0098    0.0000 C   0  0
    5.0000    5.0000    0.0000 O   0  0
   11.5238   10.9330    0.0000 C   0  0
   12.2369   11.3447    0.0000 C   0  0
   10.7717   11.4215    0.0000 C   0  0
    7.9223   11.4198    0.0000 C   0  0
    7.8465    5.0000    0.0000 O   0  0
   11.5238   10.1096    0.0000 C   0  0
   12.2369   10.5213    0.0000 O   0  0
    7.8494   10.7553    0.0000 C   0  0
    5.0000    6.6434    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  9 14  1  1
 14 15  1  0
 16 15  1  1
 16 10  1  0
 18 19  1  0
 21 22  1  0
 19 23  1  0
 23 21  1  0
 17 24  1  6
 16 17  1  0
 21 26  1  0
 21 27  1  0
 17 18  1  0
  2 20  1  0
  3 25  1  0
 10 28  1  1
  1 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020679

> <Synonyms>
LMST03020679

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020679

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C(/CCO)\C(=C)CO)\CCC[C@]12C

> <MMDid>
28297

> <Molecular_Formula>
C26H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.329045

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    8.5638    7.0609    0.0000 C   0  0
    9.2795    7.4741    0.0000 C   0  0  1  0  0  0
    9.2795    8.3005    0.0000 C   0  0  2  0  0  0
    8.5638    8.7136    0.0000 C   0  0
    8.5638    6.2379    0.0000 C   0  0
   10.0654    7.2187    0.0000 C   0  0
   10.5511    7.8873    0.0000 C   0  0
   10.0654    8.5558    0.0000 C   0  0  2  0  0  0
    9.2795    9.1267    0.0000 C   0  0
   10.0654    9.3821    0.0000 C   0  0  2  0  0  0
    9.3498    9.7954    0.0000 C   0  0
   10.7811    9.7954    0.0000 C   0  0
   11.4967    9.3821    0.0000 C   0  0
   12.2124    9.7954    0.0000 C   0  0
   12.9280    9.3821    0.0000 C   0  0
    7.8511    7.4724    0.0000 C   0  0
    7.1383    7.0609    0.0000 C   0  0  2  0  0  0
    7.1383    6.2379    0.0000 C   0  0  1  0  0  0
    7.8511    5.8264    0.0000 C   0  0  1  0  0  0
    6.4254    7.4724    0.0000 C   0  0
    5.7128    7.0609    0.0000 C   0  0
    5.7128    6.2379    0.0000 C   0  0  1  0  0  0
    6.4254    5.8264    0.0000 C   0  0
    5.0000    5.8264    0.0000 O   0  0
    7.1383    7.8873    0.0000 C   0  0
    7.8511    5.0000    0.0000 O   0  0
    8.5638    9.5399    0.0000 C   0  0
    7.8482    9.9532    0.0000 O   0  0
    7.8482   10.7762    0.0000 C   0  0
    8.5638   11.1894    0.0000 C   0  0
    7.1354   11.1878    0.0000 O   0  0
    7.8511    8.2955    0.0000 O   0  0
   12.2124   10.6184    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  1  5  2  0
  2  6  1  0
  6  7  1  0
  8  7  1  1
  8  3  1  0
  3  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  5  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  1
 22 24  1  1
 17 25  1  1
 19 26  1  6
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 16 32  2  0
 14 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020680

> <Synonyms>
LMST03020680

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020680

> <Canonical_Smiles>
CC(C)\C=C\[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(=O)C

> <MMDid>
28298

> <Molecular_Formula>
C28H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.318875

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4271    5.0000    0.0000 C   0  0
    7.1421    5.4128    0.0000 C   0  0  1  0  0  0
    7.1421    6.2384    0.0000 C   0  0
    6.4271    6.6512    0.0000 C   0  0
    6.4271    7.4735    0.0000 C   0  0
    7.1421    7.8863    0.0000 C   0  0
    7.1421    8.7085    0.0000 C   0  0
    7.8571    9.1213    0.0000 C   0  0  1  0  0  0
    7.8571    9.9469    0.0000 C   0  0  2  0  0  0
    7.1421   10.3597    0.0000 C   0  0
    6.4271    9.9469    0.0000 C   0  0
    6.4271    9.1213    0.0000 C   0  0
    8.6423    8.8662    0.0000 C   0  0
    9.1275    9.5341    0.0000 C   0  0
    8.6423   10.2020    0.0000 C   0  0  2  0  0  0
    8.6423   11.0276    0.0000 C   0  0  2  0  0  0
    9.3572   11.4404    0.0000 C   0  0
   10.0722   11.0276    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8542    6.6495    0.0000 C   0  0
   10.7872   11.4404    0.0000 C   0  0
    7.9302   11.4388    0.0000 C   0  0
    7.8542    5.0017    0.0000 O   0  0
    7.8571   10.7725    0.0000 C   0  0
   10.7872   12.2660    0.0000 O   0  0
   11.4993   11.0293    0.0000 N   0  0
   11.4993   10.2037    0.0000 C   0  0
   12.2143    9.7909    0.0000 C   0  0
   12.9293   10.2037    0.0000 C   0  0
   12.9293   11.0293    0.0000 C   0  0
   12.2143   11.4421    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
  5 22  2  0
 19 20  1  0
 20 23  1  0
 18 24  1  1
  2 21  1  6
  4 25  1  1
 11 26  1  1
 17 18  1  0
 18 19  1  0
 23 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020681

> <Synonyms>
LMST03020681

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020681

> <Canonical_Smiles>
C[C@@H](CCC(=O)N1CCCCC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28299

> <Molecular_Formula>
C29H45NO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.339944

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    6.4270    7.4734    0.0000 C   0  0
    7.1420    7.8862    0.0000 C   0  0
    7.1420    8.7084    0.0000 C   0  0
    7.8570    9.1212    0.0000 C   0  0  1  0  0  0
    7.8570    9.9468    0.0000 C   0  0  2  0  0  0
    7.1420   10.3595    0.0000 C   0  0
    6.4270    9.9468    0.0000 C   0  0
    6.4270    9.1212    0.0000 C   0  0
    8.6421    8.8661    0.0000 C   0  0
    9.1274    9.5340    0.0000 C   0  0
    8.6421   10.2019    0.0000 C   0  0  2  0  0  0
    7.8570   10.7723    0.0000 C   0  0
    8.6421   11.0274    0.0000 C   0  0  2  0  0  0
    7.9272   11.4402    0.0000 C   0  0
    9.3571   11.4402    0.0000 C   0  0
   10.0721   11.0274    0.0000 O   0  0
   10.7870   11.4402    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8541    5.0017    0.0000 O   0  0
   11.5020   11.0274    0.0000 C   0  0
   12.2169   11.4402    0.0000 C   0  0
   12.2169   12.2658    0.0000 C   0  0
   11.5020   12.6786    0.0000 C   0  0
   10.7870   12.2658    0.0000 C   0  0
   12.9290   11.0291    0.0000 C   0  0
   13.6440   11.4419    0.0000 C   0  0
   12.9290   10.2069    0.0000 C   0  0
   13.6440   10.6163    0.0000 O   0  0
    7.8541    6.6495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 11 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
  2 24  1  6
  4 25  1  1
 23 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 23  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  5 35  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020682

> <Synonyms>
LMST03020682

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020682

> <Canonical_Smiles>
C[C@H](COc1cccc(c1)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28300

> <Molecular_Formula>
C31H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.32396

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    5.7121    6.2385    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1422    5.4128    0.0000 C   0  0  1  0  0  0
    7.1422    6.2385    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    6.4272    7.4736    0.0000 C   0  0
    7.1422    7.8864    0.0000 C   0  0
    7.1422    8.7087    0.0000 C   0  0
    7.8572    9.1215    0.0000 C   0  0  1  0  0  0
    7.8572    9.9471    0.0000 C   0  0  2  0  0  0
    7.1422   10.3600    0.0000 C   0  0
    6.4272    9.9471    0.0000 C   0  0
    6.4272    9.1215    0.0000 C   0  0
    8.6424    8.8664    0.0000 C   0  0
    9.1277    9.5343    0.0000 C   0  0
    8.6424   10.2023    0.0000 C   0  0  2  0  0  0
    8.6424   11.0279    0.0000 C   0  0  1  0  0  0
    9.3574   11.4407    0.0000 C   0  0
   10.0725   11.0279    0.0000 O   0  0
    5.0000    5.0017    0.0000 O   0  0
    7.8543    6.6496    0.0000 C   0  0
   10.7875   11.4407    0.0000 C   0  0
    7.9303   11.4391    0.0000 C   0  0
    7.8543    5.0017    0.0000 O   0  0
    7.8572   10.7728    0.0000 C   0  0
   11.4996   11.0296    0.0000 C   0  0
   11.4996   10.2039    0.0000 C   0  0
   12.2146    9.7911    0.0000 C   0  0
   12.9297   10.2039    0.0000 C   0  0
   12.9297   11.0296    0.0000 C   0  0
   12.2146   11.4424    0.0000 C   0  0
   13.6447   11.4424    0.0000 C   0  0
   14.3597   11.0296    0.0000 C   0  0
   13.6447   12.2647    0.0000 C   0  0
   14.3597   11.8552    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
  5 22  2  0
 19 20  1  0
 20 23  1  0
 18 24  1  6
  2 21  1  6
  4 25  1  1
 11 26  1  1
 17 18  1  0
 18 19  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020683

> <Synonyms>
LMST03020683

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020683

> <Canonical_Smiles>
C[C@H](COCc1cccc(c1)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C

> <MMDid>
28301

> <Molecular_Formula>
C32H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.33961

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
   10.0016    8.7115    0.0000 C   0  0
   10.7165    9.1243    0.0000 C   0  0  1  0  0  0
   10.7165    9.9498    0.0000 C   0  0  2  0  0  0
   10.0016   10.3626    0.0000 C   0  0
    9.2867    9.9498    0.0000 C   0  0
    9.2867    9.1243    0.0000 C   0  0
   11.5017    8.8692    0.0000 C   0  0
   11.9869    9.5371    0.0000 C   0  0
   11.5017   10.2049    0.0000 C   0  0  2  0  0  0
   11.5017   11.0305    0.0000 C   0  0  1  0  0  0
   12.2138   11.4415    0.0000 C   0  0
   12.9287   11.0288    0.0000 C   0  0
   13.6436   11.4415    0.0000 C   0  0
   14.3586   11.0288    0.0000 C   0  0
   10.0016    7.8893    0.0000 C   0  0
   10.7896   11.4416    0.0000 C   0  0
   15.0735   11.4415    0.0000 C   0  0
   14.3586   10.2066    0.0000 C   0  0
    9.2867    7.4766    0.0000 C   0  0
    9.2867    6.6511    0.0000 C   0  0
    8.5717    6.2383    0.0000 C   0  0
    8.5717    5.4128    0.0000 C   0  0  2  0  0  0
    9.2867    5.0000    0.0000 C   0  0
   10.0016    5.4128    0.0000 C   0  0
   10.0016    6.2383    0.0000 C   0  0
    7.8597    5.0017    0.0000 O   0  0
   15.0735   10.6160    0.0000 O   0  0
    7.1448    5.4144    0.0000 C   0  0
    6.4299    5.0017    0.0000 C   0  0
    5.7149    5.4144    0.0000 C   0  0
    5.0000    5.0017    0.0000 N   0  0
   10.7165   10.7754    0.0000 C   0  0
   10.7136    6.6494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  2  0
 10 16  1  6
 14 17  1  0
 14 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 22 26  1  6
 14 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 32  1  1
 25 33  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020684

> <Synonyms>
LMST03020684

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020684

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OCCCN)\CCC[C@]12C

> <MMDid>
28302

> <Molecular_Formula>
C30H51NO2

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.391979

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    5.7120    8.7114    0.0000 C   0  0
    5.7120    7.8859    0.0000 C   0  0  2  0  0  0
    6.4269    7.4731    0.0000 C   0  0
    7.1418    7.8859    0.0000 C   0  0  1  0  0  0
    7.1418    8.7114    0.0000 C   0  0
    6.4269    9.1241    0.0000 C   0  0
    6.4269    9.9463    0.0000 C   0  0
    7.1418   10.3590    0.0000 C   0  0
    7.1418   11.1812    0.0000 C   0  0
    7.8567   11.5939    0.0000 C   0  0  1  0  0  0
    7.8567   12.4194    0.0000 C   0  0  2  0  0  0
    7.1418   12.8321    0.0000 C   0  0
    6.4269   12.4194    0.0000 C   0  0
    6.4269   11.5939    0.0000 C   0  0
    8.6418   11.3388    0.0000 C   0  0
    9.1270   12.0066    0.0000 C   0  0
    8.6418   12.6745    0.0000 C   0  0  2  0  0  0
    8.6418   13.5000    0.0000 C   0  0  2  0  0  0
    7.9269   13.9127    0.0000 C   0  0
    9.3567   13.9127    0.0000 C   0  0
   10.0716   13.5000    0.0000 C   0  0
   10.7865   13.9127    0.0000 C   0  0
   11.5013   13.5000    0.0000 C   0  0
   12.2162   13.9127    0.0000 C   0  0
    5.0000    7.4748    0.0000 O   0  0
    7.8538    7.4748    0.0000 O   0  0
    7.8567   13.2449    0.0000 C   0  0
   11.5013   12.6778    0.0000 C   0  0
   12.2162   13.0872    0.0000 O   0  0
    6.4269    6.6510    0.0000 C   0  0
    5.7120    6.2382    0.0000 C   0  0
    5.7120    5.4127    0.0000 C   0  0
    6.4269    5.0000    0.0000 O   0  0
    7.1418    5.4127    0.0000 C   0  0
    7.8567    5.0000    0.0000 O   0  0
    8.5716    5.4127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  6
  4 26  1  1
 17 18  1  0
 11 27  1  1
 23 28  1  0
 23 29  1  0
  3 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03020685

> <Synonyms>
LMST03020685

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03020685

> <Canonical_Smiles>
COCOCCC=C1[C@H](O)CC(=C\C=C\2/CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)(C)O)C[C@H]1O

> <MMDid>
28303

> <Molecular_Formula>
C31H52O5

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.381475

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2432    5.4550    0.0000 C   0  0
    6.4550    5.0000    0.0000 C   0  0
    5.6669    5.4550    0.0000 C   0  0  1  0  0  0
    5.6669    6.3651    0.0000 C   0  0
    6.4550    6.8201    0.0000 C   0  0
    6.4550    7.7695    0.0000 C   0  0
    7.2156    8.2086    0.0000 C   0  0
    7.2156    9.0868    0.0000 C   0  0
    6.4550    9.5259    0.0000 C   0  0
    7.2432    6.3651    0.0000 C   0  0
    6.4550   10.4040    0.0000 C   0  0
    7.2156   10.8432    0.0000 C   0  0
    7.9760   10.4040    0.0000 C   0  0  1  0  0  0
    7.9760    9.5259    0.0000 C   0  0  1  0  0  0
    9.4971    9.5259    0.0000 C   0  0
    9.4971   10.4040    0.0000 C   0  0
    8.7366   10.8432    0.0000 C   0  0  2  0  0  0
    7.9760   11.0847    0.0000 C   0  0
    7.9101    6.7501    0.0000 C   0  0
    8.7366   11.5457    0.0000 C   0  0  2  0  0  0
    8.0214   11.7372    0.0000 C   0  0
    9.3450   11.8969    0.0000 C   0  0
    9.9534   11.5457    0.0000 C   0  0
   10.5618   11.8969    0.0000 C   0  0  1  0  0  0
   11.1700   11.5457    0.0000 C   0  0
   11.7785   11.8969    0.0000 C   0  0
   11.1700   10.9526    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5618   12.4829    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03030001

> <Synonyms>
LMST03030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03030001

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28304

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.6797    6.3313    0.0000 C   0  0
    7.9112    6.7750    0.0000 C   0  0
    7.9112    7.6623    0.0000 C   0  0
    8.6797    8.1060    0.0000 C   0  0
    9.4481    7.6623    0.0000 C   0  0  1  0  0  0
    9.4481    6.7750    0.0000 C   0  0  1  0  0  0
   10.9851    6.7750    0.0000 C   0  0
   10.9851    7.6623    0.0000 C   0  0
   10.2166    8.1060    0.0000 C   0  0  2  0  0  0
    9.4481    8.3501    0.0000 C   0  0
   10.2166    8.8159    0.0000 C   0  0  2  0  0  0
    9.4940    9.0095    0.0000 C   0  0
   10.8314    9.1708    0.0000 C   0  0
   11.4461    8.8159    0.0000 C   0  0
   12.0609    9.1708    0.0000 C   0  0  1  0  0  0
   12.6755    8.8159    0.0000 C   0  0
   13.2904    9.1708    0.0000 C   0  0
   12.6755    8.2166    0.0000 C   0  0
   12.0609    9.7630    0.0000 C   0  0
    7.1426    6.3313    0.0000 C   0  0  2  0  0  0
    7.1426    5.4438    0.0000 C   0  0
    7.9112    5.0000    0.0000 C   0  0
    8.6797    5.4438    0.0000 C   0  0
    6.3740    6.7750    0.0000 C   0  0
    5.6054    6.3313    0.0000 C   0  0
    5.6054    5.4438    0.0000 C   0  0  1  0  0  0
    6.3740    5.0001    0.0000 C   0  0
    5.0000    5.0942    0.0000 O   0  0
    7.1426    7.0968    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  9  8  1  1
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1  6  1  0
  5  9  1  0
  5 10  1  1
 11 12  1  6
 15 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  1
 20 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03030002

> <Synonyms>
LMST03030002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03030002

> <Canonical_Smiles>
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
28305

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    8.5719    6.2383    0.0000 C   0  0
    9.2868    6.6511    0.0000 C   0  0  1  0  0  0
    9.2868    7.4767    0.0000 C   0  0  2  0  0  0
    8.5719    7.8894    0.0000 C   0  0
   10.0720    6.3960    0.0000 C   0  0
   10.5572    7.0639    0.0000 C   0  0
   10.0720    7.7318    0.0000 C   0  0
   10.0720    8.5573    0.0000 C   0  0  1  0  0  0
   10.7840    8.9684    0.0000 C   0  0
   11.4990    8.5557    0.0000 C   0  0
   12.2140    8.9684    0.0000 C   0  0  2  0  0  0
   12.9290    8.5557    0.0000 C   0  0
   13.6439    8.9684    0.0000 C   0  0
   12.9290    7.7334    0.0000 C   0  0
    9.2868    8.3022    0.0000 C   0  0
    9.3599    8.9684    0.0000 C   0  0
    7.8569    7.4767    0.0000 C   0  0
    7.8569    6.6511    0.0000 C   0  0
   12.2140    9.7907    0.0000 C   0  0
    7.1420    6.2383    0.0000 C   0  0  2  0  0  0
    7.1420    5.4128    0.0000 C   0  0
    7.8569    5.0000    0.0000 C   0  0
    8.5719    5.4128    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    5.7121    6.2383    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  1  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    7.0639    0.0000 C   0  0
    6.4270    7.4733    0.0000 O   0  0
    5.0000    5.0017    0.0000 O   0  0
   13.6439    8.1429    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  3 15  1  1
  8 16  1  6
  4 17  1  0
 17 18  1  0
 18  1  1  0
 11 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 20 28  1  1
 24 29  1  0
 26 30  1  1
 12 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03030003

> <Synonyms>
LMST03030003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03030003

> <Canonical_Smiles>
C[C@H](\C=C\[C@@H](C)C(C)(C)O)C1CC[C@H]2C3=CC=C4C[C@@H](O)CC(O)[C@]4(C)C3CC[C@]12C

> <MMDid>
28306

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    5.7122    6.2385    0.0000 C   0  0
    5.7122    5.4128    0.0000 C   0  0  2  0  0  0
    6.4272    5.0000    0.0000 C   0  0
    7.1423    5.4128    0.0000 C   0  0
    7.1423    6.2385    0.0000 C   0  0
    6.4272    6.6513    0.0000 C   0  0
    6.4272    7.4737    0.0000 C   0  0
    7.1423    7.8865    0.0000 C   0  0
    7.1423    8.7087    0.0000 C   0  0
    7.8573    9.1216    0.0000 C   0  0  1  0  0  0
    7.8573    9.9472    0.0000 C   0  0  2  0  0  0
    7.1423   10.3601    0.0000 C   0  0
    6.4272    9.9472    0.0000 C   0  0
    6.4272    9.1216    0.0000 C   0  0
    8.6425    8.8664    0.0000 C   0  0
    9.1278    9.5344    0.0000 C   0  0
    8.6425   10.2024    0.0000 C   0  0  2  0  0  0
    8.6425   11.0280    0.0000 C   0  0  1  0  0  0
    9.3575   11.4409    0.0000 C   0  0  1  0  0  0
   10.0726   11.0280    0.0000 C   0  0
   10.7876   11.4409    0.0000 C   0  0  1  0  0  0
   11.5027   11.0280    0.0000 C   0  0
   12.2177   11.4409    0.0000 C   0  0
   11.5027   10.2057    0.0000 C   0  0
    5.0000    5.0016    0.0000 O   0  0
    7.8544    6.6497    0.0000 C   0  0
    7.8573   10.7729    0.0000 C   0  0
    7.9275   11.4409    0.0000 C   0  0
   10.7876   12.2632    0.0000 C   0  0
    9.3575   12.2632    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 10 15  1  1
 15 16  1  0
 17 16  1  1
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  2 25  1  6
  5 26  2  0
 11 27  1  1
 18 28  1  6
 21 29  1  6
 19 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03030004

> <Synonyms>
LMST03030004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03030004

> <Canonical_Smiles>
CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28307

> <Molecular_Formula>
C28H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.34978

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2513    5.4567    0.0000 C   0  0
    6.4603    5.0000    0.0000 C   0  0
    5.6694    5.4567    0.0000 C   0  0  1  0  0  0
    5.6694    6.3700    0.0000 C   0  0
    6.4603    6.8267    0.0000 C   0  0
    6.4603    7.7795    0.0000 C   0  0
    7.2236    8.2203    0.0000 C   0  0
    7.2236    9.1016    0.0000 C   0  0
    6.4603    9.5423    0.0000 C   0  0
    7.2513    6.3700    0.0000 C   0  0
    6.4603   10.4236    0.0000 C   0  0
    7.2236   10.8644    0.0000 C   0  0
    7.9868   10.4236    0.0000 C   0  0  1  0  0  0
    7.9868    9.5423    0.0000 C   0  0  1  0  0  0
    9.5134    9.5423    0.0000 C   0  0
    9.5134   10.4236    0.0000 C   0  0
    8.7501   10.8644    0.0000 C   0  0  2  0  0  0
    7.9868   11.1067    0.0000 C   0  0
    7.9206    6.7565    0.0000 C   0  0
    8.7501   11.5694    0.0000 C   0  0  2  0  0  0
    8.0324   11.7617    0.0000 C   0  0
    9.3607   11.9219    0.0000 C   0  0
    9.9713   11.5694    0.0000 C   0  0
   10.5819   11.9219    0.0000 C   0  0  1  0  0  0
   11.1924   11.5694    0.0000 C   0  0
   11.8031   11.9219    0.0000 C   0  0
   11.1924   10.9742    0.0000 C   0  0
    5.0000    5.0702    0.0000 O   0  0
   10.5819   12.5101    0.0000 C   0  0
   11.0934   13.0215    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03040002

> <Synonyms>
LMST03040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03040002

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C)C(C)C

> <MMDid>
28308

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.7002    6.3387    0.0000 C   0  0
    7.9274    6.7849    0.0000 C   0  0
    7.9274    7.6771    0.0000 C   0  0
    8.7002    8.1234    0.0000 C   0  0
    9.4728    7.6771    0.0000 C   0  0  1  0  0  0
    9.4728    6.7849    0.0000 C   0  0  1  0  0  0
   11.0184    6.7849    0.0000 C   0  0
   11.0184    7.6771    0.0000 C   0  0
   10.2457    8.1234    0.0000 C   0  0  2  0  0  0
    9.4728    8.3687    0.0000 C   0  0
   10.2457    8.8371    0.0000 C   0  0  2  0  0  0
    9.5190    9.0318    0.0000 C   0  0
   10.8639    9.1940    0.0000 C   0  0
   11.4820    8.8371    0.0000 C   0  0
   12.1002    9.1940    0.0000 C   0  0  1  0  0  0
   12.7183    8.8371    0.0000 C   0  0
   13.3366    9.1940    0.0000 C   0  0
   12.7183    8.2345    0.0000 C   0  0
   12.1002    9.7894    0.0000 C   0  0
    7.1546    6.3387    0.0000 C   0  0  2  0  0  0
    7.1546    5.4462    0.0000 C   0  0
    7.9274    5.0000    0.0000 C   0  0
    8.7002    5.4462    0.0000 C   0  0
    6.3816    6.7848    0.0000 C   0  0
    5.6088    6.3387    0.0000 C   0  0
    5.6088    5.4462    0.0000 C   0  0  1  0  0  0
    6.3816    5.0000    0.0000 C   0  0
    5.0000    5.0947    0.0000 O   0  0
    7.1546    7.1085    0.0000 C   0  0
   12.5698   10.2591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  9  8  1  1
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1  6  1  0
  5  9  1  0
  5 10  1  1
 11 12  1  6
 15 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  1
 20 29  1  1
 19 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03040003

> <Synonyms>
LMST03040003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03040003

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <MMDid>
28309

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1428    8.7130    0.0000 C   0  0
    7.8580    9.1260    0.0000 C   0  0  1  0  0  0
    7.8580    9.9518    0.0000 C   0  0  2  0  0  0
    7.1428   10.3647    0.0000 C   0  0
    6.4275    9.9518    0.0000 C   0  0
    6.4275    9.1260    0.0000 C   0  0
    8.6434    8.8707    0.0000 C   0  0
    9.1288    9.5389    0.0000 C   0  0
    8.6434   10.2070    0.0000 C   0  0
    7.8580   10.7777    0.0000 C   0  0
    8.6434   11.0329    0.0000 C   0  0  1  0  0  0
    9.3557   11.4441    0.0000 C   0  0
   10.0709   11.0312    0.0000 C   0  0
   10.7862   11.4441    0.0000 C   0  0  1  0  0  0
   11.5014   11.0312    0.0000 C   0  0
    7.1428    7.8905    0.0000 C   0  0
    7.9311   11.4441    0.0000 C   0  0
   12.2166   11.4441    0.0000 C   0  0
   11.5014   10.2087    0.0000 C   0  0
    6.4275    7.4776    0.0000 C   0  0
    6.4275    6.6517    0.0000 C   0  0
    5.7123    6.2388    0.0000 C   0  0
    5.7123    5.4129    0.0000 C   0  0  2  0  0  0
    6.4275    5.0000    0.0000 C   0  0
    7.1428    5.4129    0.0000 C   0  0  1  0  0  0
    7.1428    6.2388    0.0000 C   0  0
    7.8551    6.6500    0.0000 C   0  0
    5.0000    5.0017    0.0000 O   0  0
   10.7862   12.2667    0.0000 C   0  0
   11.4985   12.6779    0.0000 C   0  0
    7.8551    5.0017    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  8  9  1  0
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  2  0
 11 17  1  6
 15 18  1  0
 15 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 23 28  1  6
 14 29  1  6
 29 30  1  0
 25 31  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03040004

> <Synonyms>
LMST03040004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03040004

> <Canonical_Smiles>
CC[C@@H](CC[C@@H](C)C1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)C(C)C

> <MMDid>
28310

> <Molecular_Formula>
C29H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.36543

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.2529    5.4570    0.0000 C   0  0
    6.4613    5.0000    0.0000 C   0  0
    5.6698    5.4570    0.0000 C   0  0  1  0  0  0
    5.6698    6.3710    0.0000 C   0  0
    6.4613    6.8280    0.0000 C   0  0
    6.4613    7.7816    0.0000 C   0  0
    7.2252    8.2226    0.0000 C   0  0
    7.2252    9.1046    0.0000 C   0  0
    6.4613    9.5456    0.0000 C   0  0
    7.2529    6.3710    0.0000 C   0  0
    6.4613   10.4276    0.0000 C   0  0
    7.2252   10.8686    0.0000 C   0  0
    7.9889   10.4276    0.0000 C   0  0  1  0  0  0
    7.9889    9.5456    0.0000 C   0  0  1  0  0  0
    9.5167    9.5456    0.0000 C   0  0
    9.5167   10.4276    0.0000 C   0  0
    8.7529   10.8686    0.0000 C   0  0  2  0  0  0
    7.9889   11.1112    0.0000 C   0  0
    7.9228    6.7578    0.0000 C   0  0
    8.7529   11.5742    0.0000 C   0  0  2  0  0  0
    8.0346   11.7666    0.0000 C   0  0
    9.3639   11.9270    0.0000 C   0  0
    9.9750   11.5742    0.0000 C   0  0
   10.5860   11.9270    0.0000 C   0  0  1  0  0  0
   11.1969   11.5742    0.0000 C   0  0
   11.8081   11.9270    0.0000 C   0  0
   11.1969   10.9785    0.0000 C   0  0
    5.0000    5.0702    0.0000 O   0  0
   10.5860   12.5155    0.0000 C   0  0
   11.1947   12.8668    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  6
 29 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03050001

> <Synonyms>
LMST03050001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03050001

> <Canonical_Smiles>
CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C)C(C)C

> <MMDid>
28311

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.7002    6.3387    0.0000 C   0  0
    7.9274    6.7849    0.0000 C   0  0
    7.9274    7.6771    0.0000 C   0  0
    8.7002    8.1234    0.0000 C   0  0
    9.4728    7.6771    0.0000 C   0  0  1  0  0  0
    9.4728    6.7849    0.0000 C   0  0  1  0  0  0
   11.0184    6.7849    0.0000 C   0  0
   11.0184    7.6771    0.0000 C   0  0
   10.2457    8.1234    0.0000 C   0  0  2  0  0  0
    9.4728    8.3687    0.0000 C   0  0
   10.2457    8.8371    0.0000 C   0  0  2  0  0  0
    9.5190    9.0318    0.0000 C   0  0
   10.8639    9.1940    0.0000 C   0  0
   11.4820    8.8371    0.0000 C   0  0
   12.1002    9.1940    0.0000 C   0  0  1  0  0  0
   12.7183    8.8371    0.0000 C   0  0
   13.3366    9.1940    0.0000 C   0  0
   12.7183    8.2345    0.0000 C   0  0
   12.1002    9.7894    0.0000 C   0  0
    7.1546    6.3387    0.0000 C   0  0  2  0  0  0
    7.1546    5.4462    0.0000 C   0  0
    7.9274    5.0000    0.0000 C   0  0
    8.7002    5.4462    0.0000 C   0  0
    6.3816    6.7848    0.0000 C   0  0
    5.6088    6.3387    0.0000 C   0  0
    5.6088    5.4462    0.0000 C   0  0  1  0  0  0
    6.3816    5.0000    0.0000 C   0  0
    5.0000    5.0947    0.0000 O   0  0
    7.1546    7.1085    0.0000 C   0  0
   12.5698   10.2591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  9  8  1  1
  9 11  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1  6  1  0
  5  9  1  0
  5 10  1  1
 11 12  1  6
 15 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  1
 20 29  1  1
 19 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03050002

> <Synonyms>
LMST03050002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03050002

> <Canonical_Smiles>
CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <MMDid>
28312

> <Molecular_Formula>
C29H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.354865

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.2432    5.4550    0.0000 C   0  0
    6.4550    5.0000    0.0000 C   0  0
    5.6669    5.4550    0.0000 C   0  0  1  0  0  0
    5.6669    6.3651    0.0000 C   0  0
    6.4550    6.8201    0.0000 C   0  0
    6.4550    7.7695    0.0000 C   0  0
    7.2156    8.2086    0.0000 C   0  0
    7.2156    9.0868    0.0000 C   0  0
    6.4550    9.5259    0.0000 C   0  0
    7.2432    6.3651    0.0000 C   0  0
    6.4550   10.4040    0.0000 C   0  0
    7.2156   10.8432    0.0000 C   0  0
    7.9760   10.4040    0.0000 C   0  0  1  0  0  0
    7.9760    9.5259    0.0000 C   0  0  1  0  0  0
    9.4971    9.5259    0.0000 C   0  0
    9.4971   10.4040    0.0000 C   0  0
    8.7366   10.8432    0.0000 C   0  0  2  0  0  0
    7.9760   11.0847    0.0000 C   0  0
    7.9101    6.7501    0.0000 C   0  0
    8.7366   11.5457    0.0000 C   0  0  2  0  0  0
    8.0214   11.7372    0.0000 C   0  0
    9.3450   11.8969    0.0000 C   0  0
    9.9534   11.5457    0.0000 C   0  0
   10.5618   11.8969    0.0000 C   0  0  2  0  0  0
   11.1700   11.5457    0.0000 C   0  0
   11.7785   11.8969    0.0000 C   0  0
   11.1700   10.9526    0.0000 C   0  0
    5.0000    5.0699    0.0000 O   0  0
   10.5618   12.4829    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
 20 21  1  6
  3 28  1  6
 24 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03060001

> <Synonyms>
LMST03060001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03060001

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
28313

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    8.6796    6.3312    0.0000 C   0  0
    7.9110    6.7749    0.0000 C   0  0
    7.9110    7.6623    0.0000 C   0  0
    8.6796    8.1060    0.0000 C   0  0
    9.4479    7.6623    0.0000 C   0  0  1  0  0  0
    9.4479    6.7749    0.0000 C   0  0  1  0  0  0
   10.9850    6.7749    0.0000 C   0  0
   10.9850    7.6623    0.0000 C   0  0
   10.2165    8.1060    0.0000 C   0  0  2  0  0  0
    9.4479    8.3500    0.0000 C   0  0
   10.2165    8.8158    0.0000 C   0  0  2  0  0  0
    9.4939    9.0094    0.0000 C   0  0
   10.8313    9.1708    0.0000 C   0  0
   11.4460    8.8158    0.0000 C   0  0
   12.0608    9.1708    0.0000 C   0  0  2  0  0  0
   12.6755    8.8158    0.0000 C   0  0
   13.2903    9.1708    0.0000 C   0  0
   12.6755    8.2166    0.0000 C   0  0
   12.0608    9.7629    0.0000 C   0  0
    7.1425    6.3312    0.0000 C   0  0  2  0  0  0
    7.1425    5.4437    0.0000 C   0  0
    7.9110    5.0000    0.0000 C   0  0
    8.6796    5.4437    0.0000 C   0  0
    6.3739    6.7749    0.0000 C   0  0
    5.6053    6.3312    0.0000 C   0  0
    5.6053    5.4437    0.0000 C   0  0  1  0  0  0
    6.3739    5.0000    0.0000 C   0  0
    5.0000    5.0942    0.0000 O   0  0
    7.1425    7.0967    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  9  8  1  1
  9 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1  6  1  0
  5  9  1  0
  5 10  1  1
 11 12  1  6
 15 19  1  1
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23  1  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 21  1  0
 26 28  1  1
 20 29  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03060002

> <Synonyms>
LMST03060002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03060002

> <Canonical_Smiles>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
28314

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    7.1425    8.7125    0.0000 C   0  0
    7.8576    9.1254    0.0000 C   0  0  1  0  0  0
    7.8576    9.9511    0.0000 C   0  0  2  0  0  0
    7.1425   10.3640    0.0000 C   0  0
    6.4273    9.9511    0.0000 C   0  0
    6.4273    9.1254    0.0000 C   0  0
    8.6429    8.8702    0.0000 C   0  0
    9.1282    9.5382    0.0000 C   0  0
    8.6429   10.2063    0.0000 C   0  0  2  0  0  0
    7.8576   10.7769    0.0000 C   0  0
    8.6429   11.0320    0.0000 C   0  0  1  0  0  0
    9.3551   11.4432    0.0000 C   0  0
    7.1425    7.8901    0.0000 C   0  0
    7.9307   11.4432    0.0000 C   0  0
    6.4273    7.4772    0.0000 C   0  0
    6.4273    6.6515    0.0000 C   0  0
    5.7122    6.2386    0.0000 C   0  0
    5.7122    5.4129    0.0000 C   0  0  2  0  0  0
    6.4273    5.0000    0.0000 C   0  0
    7.1425    5.4129    0.0000 C   0  0
    7.1425    6.2386    0.0000 C   0  0
   10.0702   11.0304    0.0000 C   0  0
   10.7853   11.4432    0.0000 C   0  0  2  0  0  0
   11.5005   11.0304    0.0000 C   0  0
   12.2156   11.4432    0.0000 C   0  0
   11.5005   10.2079    0.0000 C   0  0
    7.8547    6.6498    0.0000 C   0  0
    7.8547    5.0017    0.0000 O   0  0
    5.0000    5.0017    0.0000 O   0  0
   10.7853   12.2656    0.0000 C   0  0
   12.2156   10.6175    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  1
  7  8  1  0
  9  8  1  1
  9  3  1  0
  3 10  1  1
  9 11  1  0
 11 12  1  0
  1 13  2  0
 11 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 21 27  2  0
 20 28  2  0
 18 29  1  6
 23 30  1  1
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03060003

> <Synonyms>
LMST03060003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03060003

> <Canonical_Smiles>
C[C@H](CC[C@@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CC(=O)C3=C)\CCC[C@]12C

> <MMDid>
28315

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    7.1420    7.8895    0.0000 C   0  0
    7.1420    8.7117    0.0000 C   0  0
    7.8570    9.1245    0.0000 C   0  0  1  0  0  0
    7.8570    9.9501    0.0000 C   0  0  2  0  0  0
    7.1420   10.3629    0.0000 C   0  0
    6.4270    9.9501    0.0000 C   0  0
    6.4270    9.1245    0.0000 C   0  0
    8.6421    8.8694    0.0000 C   0  0
    9.1274    9.5373    0.0000 C   0  0
    8.6421   10.2052    0.0000 C   0  0
    7.8570   10.7757    0.0000 C   0  0
    8.6421   11.0308    0.0000 C   0  0  2  0  0  0
    9.3542   11.4419    0.0000 O   0  0
   10.0692   11.0291    0.0000 C   0  0
   10.7842   11.4419    0.0000 C   0  0
   11.4991   11.0291    0.0000 C   0  0
    7.9272   11.4436    0.0000 C   0  0
   12.2141   11.4419    0.0000 C   0  0
   12.9290   11.0291    0.0000 C   0  0
    6.4270    7.4767    0.0000 C   0  0
    6.4270    6.6511    0.0000 C   0  0
    5.7121    6.2384    0.0000 C   0  0
    5.7121    5.4128    0.0000 C   0  0  2  0  0  0
    6.4270    5.0000    0.0000 C   0  0
    7.1420    5.4128    0.0000 C   0  0  1  0  0  0
    7.1420    6.2384    0.0000 C   0  0
    7.8541    5.0017    0.0000 O   0  0
    5.0000    5.0017    0.0000 O   0  0
   13.6440   11.4419    0.0000 C   0  0
   12.9290   10.2069    0.0000 C   0  0
   13.6440   10.6163    0.0000 O   0  0
    5.0000    6.6495    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
  9 10  1  0
 10  4  1  0
  4 11  1  1
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 23 28  1  6
 19 29  1  0
 19 30  1  0
 19 31  1  0
 22 32  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST03060004

> <Synonyms>
LMST03060004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST03060004

> <Canonical_Smiles>
C[C@@H](OCCCCC(C)(C)O)C1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <MMDid>
28316

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  2  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010002

> <Synonyms>
LMST04010002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010002

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28317

> <Molecular_Formula>
C24H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.30283

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  2  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  2  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010005

> <Synonyms>
LMST04010005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010005

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28318

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  1  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  2  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010006

> <Synonyms>
LMST04010006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010006

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28319

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7788    7.3791    0.0000 C   0  0
    5.0000    6.9293    0.0000 C   0  0
    5.0000    6.0300    0.0000 C   0  0
    5.7788    5.5802    0.0000 C   0  0
    6.5577    6.0300    0.0000 C   0  0  1  0  0  0
    7.3365    5.5802    0.0000 C   0  0  2  0  0  0
    8.1155    6.0300    0.0000 C   0  0
    8.1155    6.9293    0.0000 C   0  0  2  0  0  0
    7.3365    7.3791    0.0000 C   0  0  1  0  0  0
    6.5577    6.9293    0.0000 C   0  0  1  0  0  0
    7.3365    8.2783    0.0000 C   0  0
    8.1155    8.7281    0.0000 C   0  0
    8.8942    8.2783    0.0000 C   0  0  1  0  0  0
    8.8942    7.3791    0.0000 C   0  0  1  0  0  0
   10.4520    7.3791    0.0000 C   0  0
   10.4520    8.2783    0.0000 C   0  0
    9.6732    8.7281    0.0000 C   0  0  2  0  0  0
    8.8942    8.9754    0.0000 C   0  0
    6.5577    7.5590    0.0000 C   0  0
    9.6732    9.4475    0.0000 C   0  0  2  0  0  0
    8.9408    9.6438    0.0000 C   0  0
   10.2963    9.8073    0.0000 C   0  0
   10.9193    9.4475    0.0000 C   0  0
   11.5424    9.8073    0.0000 C   0  0
    7.3365    5.0000    0.0000 O   0  0
   11.5424   10.4331    0.0000 O   0  0
   12.1654    9.4475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010007

> <Synonyms>
LMST04010007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010007

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28320

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7788    7.3791    0.0000 C   0  0
    5.0000    6.9293    0.0000 C   0  0
    5.0000    6.0300    0.0000 C   0  0
    5.7788    5.5802    0.0000 C   0  0
    6.5577    6.0300    0.0000 C   0  0  1  0  0  0
    7.3365    5.5802    0.0000 C   0  0  1  0  0  0
    8.1155    6.0300    0.0000 C   0  0
    8.1155    6.9293    0.0000 C   0  0  2  0  0  0
    7.3365    7.3791    0.0000 C   0  0  1  0  0  0
    6.5577    6.9293    0.0000 C   0  0  1  0  0  0
    7.3365    8.2783    0.0000 C   0  0
    8.1155    8.7281    0.0000 C   0  0
    8.8942    8.2783    0.0000 C   0  0  1  0  0  0
    8.8942    7.3791    0.0000 C   0  0  1  0  0  0
   10.4520    7.3791    0.0000 C   0  0
   10.4520    8.2783    0.0000 C   0  0
    9.6732    8.7281    0.0000 C   0  0  2  0  0  0
    8.8942    8.9754    0.0000 C   0  0
    6.5577    7.5590    0.0000 C   0  0
    9.6732    9.4475    0.0000 C   0  0  2  0  0  0
    8.9408    9.6438    0.0000 C   0  0
   10.2963    9.8073    0.0000 C   0  0
   10.9193    9.4475    0.0000 C   0  0
   11.5424    9.8073    0.0000 C   0  0
    7.3365    5.0000    0.0000 O   0  0
   11.5424   10.4331    0.0000 O   0  0
   12.1654    9.4475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010008

> <Synonyms>
LMST04010008

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010008

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28321

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7788    7.3791    0.0000 C   0  0
    5.0000    6.9293    0.0000 C   0  0
    5.0000    6.0300    0.0000 C   0  0
    5.7788    5.5802    0.0000 C   0  0
    6.5577    6.0300    0.0000 C   0  0  2  0  0  0
    7.3365    5.5802    0.0000 C   0  0  2  0  0  0
    8.1155    6.0300    0.0000 C   0  0
    8.1155    6.9293    0.0000 C   0  0  2  0  0  0
    7.3365    7.3791    0.0000 C   0  0  1  0  0  0
    6.5577    6.9293    0.0000 C   0  0  1  0  0  0
    7.3365    8.2783    0.0000 C   0  0
    8.1155    8.7281    0.0000 C   0  0
    8.8942    8.2783    0.0000 C   0  0  1  0  0  0
    8.8942    7.3791    0.0000 C   0  0  1  0  0  0
   10.4520    7.3791    0.0000 C   0  0
   10.4520    8.2783    0.0000 C   0  0
    9.6732    8.7281    0.0000 C   0  0  2  0  0  0
    8.8942    8.9754    0.0000 C   0  0
    6.5577    7.5590    0.0000 C   0  0
    9.6732    9.4475    0.0000 C   0  0  2  0  0  0
    8.9408    9.6438    0.0000 C   0  0
   10.2963    9.8073    0.0000 C   0  0
   10.9193    9.4475    0.0000 C   0  0
   11.5424    9.8073    0.0000 C   0  0
    7.3365    5.0000    0.0000 O   0  0
   11.5424   10.4331    0.0000 O   0  0
   12.1654    9.4475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010009

> <Synonyms>
LMST04010009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010009

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28322

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7788    7.3791    0.0000 C   0  0
    5.0000    6.9293    0.0000 C   0  0
    5.0000    6.0300    0.0000 C   0  0
    5.7788    5.5802    0.0000 C   0  0
    6.5577    6.0300    0.0000 C   0  0  2  0  0  0
    7.3365    5.5802    0.0000 C   0  0  1  0  0  0
    8.1155    6.0300    0.0000 C   0  0
    8.1155    6.9293    0.0000 C   0  0  2  0  0  0
    7.3365    7.3791    0.0000 C   0  0  1  0  0  0
    6.5577    6.9293    0.0000 C   0  0  1  0  0  0
    7.3365    8.2783    0.0000 C   0  0
    8.1155    8.7281    0.0000 C   0  0
    8.8942    8.2783    0.0000 C   0  0  1  0  0  0
    8.8942    7.3791    0.0000 C   0  0  1  0  0  0
   10.4520    7.3791    0.0000 C   0  0
   10.4520    8.2783    0.0000 C   0  0
    9.6732    8.7281    0.0000 C   0  0  2  0  0  0
    8.8942    8.9754    0.0000 C   0  0
    6.5577    7.5590    0.0000 C   0  0
    9.6732    9.4475    0.0000 C   0  0  2  0  0  0
    8.9408    9.6438    0.0000 C   0  0
   10.2963    9.8073    0.0000 C   0  0
   10.9193    9.4475    0.0000 C   0  0
   11.5424    9.8073    0.0000 C   0  0
    7.3365    5.0000    0.0000 O   0  0
   11.5424   10.4331    0.0000 O   0  0
   12.1654    9.4475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010010

> <Synonyms>
LMST04010010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010010

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28323

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  1  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0  1  0  0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010012

> <Synonyms>
LMST04010012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010012

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28324

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  2  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0  2  0  0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010013

> <Synonyms>
LMST04010013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010013

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28325

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  2  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0  1  0  0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010014

> <Synonyms>
LMST04010014

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010014

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28326

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7764    6.9405    0.0000 C   0  0
    5.0000    6.4921    0.0000 C   0  0
    5.0000    5.5956    0.0000 C   0  0
    5.7764    5.1472    0.0000 C   0  0
    6.5529    5.5956    0.0000 C   0  0  1  0  0  0
    7.3293    5.1472    0.0000 C   0  0
    8.1058    5.5956    0.0000 C   0  0
    8.1058    6.4921    0.0000 C   0  0  2  0  0  0
    7.3293    6.9405    0.0000 C   0  0  1  0  0  0
    6.5529    6.4921    0.0000 C   0  0  1  0  0  0
    7.3293    7.8370    0.0000 C   0  0
    8.1058    8.2854    0.0000 C   0  0  1  0  0  0
    8.8822    7.8370    0.0000 C   0  0  1  0  0  0
    8.8822    6.9405    0.0000 C   0  0  1  0  0  0
   10.4351    6.9405    0.0000 C   0  0
   10.4351    7.8370    0.0000 C   0  0
    9.6587    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    8.5319    0.0000 C   0  0
    6.5529    7.1199    0.0000 C   0  0
    9.6587    9.0026    0.0000 C   0  0  2  0  0  0
    8.9286    9.1982    0.0000 C   0  0
   10.2798    9.3612    0.0000 C   0  0
   10.9010    9.0026    0.0000 C   0  0
   11.5221    9.3612    0.0000 C   0  0
    8.1058    8.9558    0.0000 O   0  0
   11.5221    9.9850    0.0000 O   0  0
   12.1432    9.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010015

> <Synonyms>
LMST04010015

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010015

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28327

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7764    6.9405    0.0000 C   0  0
    5.0000    6.4921    0.0000 C   0  0
    5.0000    5.5956    0.0000 C   0  0
    5.7764    5.1472    0.0000 C   0  0
    6.5529    5.5956    0.0000 C   0  0  2  0  0  0
    7.3293    5.1472    0.0000 C   0  0
    8.1058    5.5956    0.0000 C   0  0
    8.1058    6.4921    0.0000 C   0  0  2  0  0  0
    7.3293    6.9405    0.0000 C   0  0  1  0  0  0
    6.5529    6.4921    0.0000 C   0  0  1  0  0  0
    7.3293    7.8370    0.0000 C   0  0
    8.1058    8.2854    0.0000 C   0  0  1  0  0  0
    8.8822    7.8370    0.0000 C   0  0  1  0  0  0
    8.8822    6.9405    0.0000 C   0  0  1  0  0  0
   10.4351    6.9405    0.0000 C   0  0
   10.4351    7.8370    0.0000 C   0  0
    9.6587    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    8.5319    0.0000 C   0  0
    6.5529    7.1199    0.0000 C   0  0
    9.6587    9.0026    0.0000 C   0  0  2  0  0  0
    8.9286    9.1982    0.0000 C   0  0
   10.2798    9.3612    0.0000 C   0  0
   10.9010    9.0026    0.0000 C   0  0
   11.5221    9.3612    0.0000 C   0  0
    8.1058    8.9558    0.0000 O   0  0
   11.5221    9.9850    0.0000 O   0  0
   12.1432    9.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010017

> <Synonyms>
LMST04010017

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010017

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28328

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7764    6.9405    0.0000 C   0  0
    5.0000    6.4921    0.0000 C   0  0
    5.0000    5.5956    0.0000 C   0  0
    5.7764    5.1472    0.0000 C   0  0
    6.5529    5.5956    0.0000 C   0  0  2  0  0  0
    7.3293    5.1472    0.0000 C   0  0
    8.1058    5.5956    0.0000 C   0  0
    8.1058    6.4921    0.0000 C   0  0  2  0  0  0
    7.3293    6.9405    0.0000 C   0  0  1  0  0  0
    6.5529    6.4921    0.0000 C   0  0  1  0  0  0
    7.3293    7.8370    0.0000 C   0  0
    8.1058    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    7.8370    0.0000 C   0  0  1  0  0  0
    8.8822    6.9405    0.0000 C   0  0  1  0  0  0
   10.4351    6.9405    0.0000 C   0  0
   10.4351    7.8370    0.0000 C   0  0
    9.6587    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    8.5319    0.0000 C   0  0
    6.5529    7.1199    0.0000 C   0  0
    9.6587    9.0026    0.0000 C   0  0  2  0  0  0
    8.9286    9.1982    0.0000 C   0  0
   10.2798    9.3612    0.0000 C   0  0
   10.9010    9.0026    0.0000 C   0  0
   11.5221    9.3612    0.0000 C   0  0
    8.1058    8.9558    0.0000 O   0  0
   11.5221    9.9850    0.0000 O   0  0
   12.1432    9.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010018

> <Synonyms>
LMST04010018

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010018

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28329

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3359    6.9464    0.0000 C   0  0  1  0  0  0
    5.5571    6.4966    0.0000 C   0  0
    5.5571    5.5974    0.0000 C   0  0  2  0  0  0
    6.3359    5.1477    0.0000 C   0  0
    7.1147    5.5974    0.0000 C   0  0  1  0  0  0
    7.8935    5.1477    0.0000 C   0  0
    8.6723    5.5974    0.0000 C   0  0
    8.6723    6.4966    0.0000 C   0  0  2  0  0  0
    7.8935    6.9464    0.0000 C   0  0  1  0  0  0
    7.1147    6.4966    0.0000 C   0  0  1  0  0  0
    7.8935    7.8456    0.0000 C   0  0
    8.6723    8.2953    0.0000 C   0  0
    9.4510    7.8456    0.0000 C   0  0  1  0  0  0
    9.4510    6.9464    0.0000 C   0  0  1  0  0  0
   11.0087    6.9464    0.0000 C   0  0
   11.0087    7.8456    0.0000 C   0  0
   10.2299    8.2953    0.0000 C   0  0  2  0  0  0
    9.4510    8.5426    0.0000 C   0  0
    7.1147    7.1263    0.0000 C   0  0
   10.2299    9.0147    0.0000 C   0  0  2  0  0  0
    9.4976    9.2109    0.0000 C   0  0
   10.8530    9.3744    0.0000 C   0  0
   11.4760    9.0147    0.0000 C   0  0
   12.0990    9.3744    0.0000 C   0  0
    6.3359    7.7106    0.0000 O   0  0
    5.0000    5.2759    0.0000 O   0  0
   12.0990   10.0002    0.0000 O   0  0
   12.7219    9.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  6
  3 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010019

> <Synonyms>
LMST04010019

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010019

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28330

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3359    6.9464    0.0000 C   0  0  2  0  0  0
    5.5571    6.4966    0.0000 C   0  0
    5.5571    5.5974    0.0000 C   0  0  2  0  0  0
    6.3359    5.1477    0.0000 C   0  0
    7.1147    5.5974    0.0000 C   0  0  1  0  0  0
    7.8935    5.1477    0.0000 C   0  0
    8.6723    5.5974    0.0000 C   0  0
    8.6723    6.4966    0.0000 C   0  0  2  0  0  0
    7.8935    6.9464    0.0000 C   0  0  1  0  0  0
    7.1147    6.4966    0.0000 C   0  0  1  0  0  0
    7.8935    7.8456    0.0000 C   0  0
    8.6723    8.2953    0.0000 C   0  0
    9.4510    7.8456    0.0000 C   0  0  1  0  0  0
    9.4510    6.9464    0.0000 C   0  0  1  0  0  0
   11.0087    6.9464    0.0000 C   0  0
   11.0087    7.8456    0.0000 C   0  0
   10.2299    8.2953    0.0000 C   0  0  2  0  0  0
    9.4510    8.5426    0.0000 C   0  0
    7.1147    7.1263    0.0000 C   0  0
   10.2299    9.0147    0.0000 C   0  0  2  0  0  0
    9.4976    9.2109    0.0000 C   0  0
   10.8530    9.3744    0.0000 C   0  0
   11.4760    9.0147    0.0000 C   0  0
   12.0990    9.3744    0.0000 C   0  0
    6.3359    7.7106    0.0000 O   0  0
    5.0000    5.2759    0.0000 O   0  0
   12.0990   10.0002    0.0000 O   0  0
   12.7219    9.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  1
  3 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010020

> <Synonyms>
LMST04010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010020

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28331

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3424    6.9493    0.0000 C   0  0
    5.5624    6.4989    0.0000 C   0  0  1  0  0  0
    5.5624    5.5983    0.0000 C   0  0  2  0  0  0
    6.3424    5.1479    0.0000 C   0  0
    7.1224    5.5983    0.0000 C   0  0  1  0  0  0
    7.9023    5.1479    0.0000 C   0  0
    8.6824    5.5983    0.0000 C   0  0
    8.6824    6.4989    0.0000 C   0  0  2  0  0  0
    7.9023    6.9493    0.0000 C   0  0  1  0  0  0
    7.1224    6.4989    0.0000 C   0  0  1  0  0  0
    7.9023    7.8499    0.0000 C   0  0
    8.6824    8.3003    0.0000 C   0  0
    9.4623    7.8499    0.0000 C   0  0  1  0  0  0
    9.4623    6.9493    0.0000 C   0  0  1  0  0  0
   11.0223    6.9493    0.0000 C   0  0
   11.0223    7.8499    0.0000 C   0  0
   10.2424    8.3003    0.0000 C   0  0  2  0  0  0
    9.4623    8.5480    0.0000 C   0  0
    7.1224    7.1296    0.0000 C   0  0
   10.2424    9.0208    0.0000 C   0  0  2  0  0  0
    9.5089    9.2173    0.0000 C   0  0
   10.8663    9.3811    0.0000 C   0  0
   11.4903    9.0208    0.0000 C   0  0
   12.1143    9.3811    0.0000 C   0  0
    5.0000    6.9466    0.0000 O   0  0
    5.0045    5.2763    0.0000 O   0  0
   12.1143   10.0078    0.0000 O   0  0
   12.7382    9.0208    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  3 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010021

> <Synonyms>
LMST04010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010021

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28332

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3450    7.3718    0.0000 C   0  0
    5.5609    6.9190    0.0000 C   0  0
    5.5609    6.0136    0.0000 C   0  0  2  0  0  0
    6.3450    5.5608    0.0000 C   0  0  1  0  0  0
    7.1291    6.0136    0.0000 C   0  0  1  0  0  0
    7.9132    5.5608    0.0000 C   0  0
    8.6974    6.0136    0.0000 C   0  0
    8.6974    6.9190    0.0000 C   0  0  2  0  0  0
    7.9132    7.3718    0.0000 C   0  0  1  0  0  0
    7.1291    6.9190    0.0000 C   0  0  1  0  0  0
    7.9132    8.2771    0.0000 C   0  0
    8.6974    8.7299    0.0000 C   0  0
    9.4814    8.2771    0.0000 C   0  0  1  0  0  0
    9.4814    7.3718    0.0000 C   0  0  1  0  0  0
   11.0498    7.3718    0.0000 C   0  0
   11.0498    8.2771    0.0000 C   0  0
   10.2657    8.7299    0.0000 C   0  0  2  0  0  0
    9.4814    8.9789    0.0000 C   0  0
    7.1291    7.5529    0.0000 C   0  0
   10.2657    9.4542    0.0000 C   0  0  2  0  0  0
    9.5283    9.6518    0.0000 C   0  0
   10.8930    9.8164    0.0000 C   0  0
   11.5202    9.4542    0.0000 C   0  0
   12.1475    9.8164    0.0000 C   0  0
    5.0000    5.6898    0.0000 O   0  0
    6.3450    5.0000    0.0000 O   0  0
   12.1475   10.4464    0.0000 O   0  0
   12.7747    9.4542    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  4 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010022

> <Synonyms>
LMST04010022

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010022

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28333

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3450    7.3718    0.0000 C   0  0
    5.5609    6.9190    0.0000 C   0  0
    5.5609    6.0136    0.0000 C   0  0  1  0  0  0
    6.3450    5.5608    0.0000 C   0  0  1  0  0  0
    7.1291    6.0136    0.0000 C   0  0  1  0  0  0
    7.9132    5.5608    0.0000 C   0  0
    8.6974    6.0136    0.0000 C   0  0
    8.6974    6.9190    0.0000 C   0  0  2  0  0  0
    7.9132    7.3718    0.0000 C   0  0  1  0  0  0
    7.1291    6.9190    0.0000 C   0  0  1  0  0  0
    7.9132    8.2771    0.0000 C   0  0
    8.6974    8.7299    0.0000 C   0  0
    9.4814    8.2771    0.0000 C   0  0  1  0  0  0
    9.4814    7.3718    0.0000 C   0  0  1  0  0  0
   11.0498    7.3718    0.0000 C   0  0
   11.0498    8.2771    0.0000 C   0  0
   10.2657    8.7299    0.0000 C   0  0  2  0  0  0
    9.4814    8.9789    0.0000 C   0  0
    7.1291    7.5529    0.0000 C   0  0
   10.2657    9.4542    0.0000 C   0  0  2  0  0  0
    9.5283    9.6518    0.0000 C   0  0
   10.8930    9.8164    0.0000 C   0  0
   11.5202    9.4542    0.0000 C   0  0
   12.1475    9.8164    0.0000 C   0  0
    5.0000    5.6898    0.0000 O   0  0
    6.3450    5.0000    0.0000 O   0  0
   12.1475   10.4464    0.0000 O   0  0
   12.7747    9.4542    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  4 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010023

> <Synonyms>
LMST04010023

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010023

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28334

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  1  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  1  0  0  0
    7.9110    5.5837    0.0000 C   0  0  1  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010027

> <Synonyms>
LMST04010027

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010027

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28335

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  2  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0  2  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010028

> <Synonyms>
LMST04010028

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010028

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28336

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  2  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0  1  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010029

> <Synonyms>
LMST04010029

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010029

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28337

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  1  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0  2  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010030

> <Synonyms>
LMST04010030

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010030

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28338

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  1  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0  1  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010031

> <Synonyms>
LMST04010031

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010031

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28339

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010037

> <Synonyms>
LMST04010037

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010037

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28340

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  1  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  2  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010038

> <Synonyms>
LMST04010038

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010038

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28341

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  1  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010039

> <Synonyms>
LMST04010039

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010039

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28342

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  2  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  2  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010045

> <Synonyms>
LMST04010045

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010045

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28343

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  1  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  2  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010047

> <Synonyms>
LMST04010047

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010047

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28344

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3396    6.9518    0.0000 C   0  0
    5.5586    6.5008    0.0000 C   0  0
    5.5586    5.5991    0.0000 C   0  0  2  0  0  0
    6.3396    5.1481    0.0000 C   0  0
    7.1206    5.5991    0.0000 C   0  0  1  0  0  0
    7.9015    5.1481    0.0000 C   0  0
    8.6826    5.5991    0.0000 C   0  0
    8.6826    6.5008    0.0000 C   0  0  2  0  0  0
    7.9015    6.9518    0.0000 C   0  0  1  0  0  0
    7.1206    6.5008    0.0000 C   0  0  1  0  0  0
    7.9015    7.8535    0.0000 C   0  0
    8.6826    8.3045    0.0000 C   0  0
    9.4634    7.8535    0.0000 C   0  0  1  0  0  0
    9.4634    6.9518    0.0000 C   0  0  1  0  0  0
   11.0254    6.9518    0.0000 C   0  0  1  0  0  0
   11.0254    7.8535    0.0000 C   0  0
   10.2445    8.3045    0.0000 C   0  0  2  0  0  0
    9.4634    8.5525    0.0000 C   0  0
    7.1206    7.1322    0.0000 C   0  0
   10.2445    9.0259    0.0000 C   0  0  2  0  0  0
    9.5101    9.2226    0.0000 C   0  0
   10.8693    9.3866    0.0000 C   0  0
   11.4940    9.0259    0.0000 C   0  0
   12.1188    9.3866    0.0000 C   0  0
    5.0000    5.2766    0.0000 O   0  0
   11.5587    6.5278    0.0000 O   0  0
   12.1188   10.0141    0.0000 O   0  0
   12.7434    9.0259    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 15 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010048

> <Synonyms>
LMST04010048

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010048

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28345

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  1  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010052

> <Synonyms>
LMST04010052

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010052

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28346

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  2  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  1  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010053

> <Synonyms>
LMST04010053

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010053

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28347

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  2  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010054

> <Synonyms>
LMST04010054

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010054

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28348

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  1  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  1  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010055

> <Synonyms>
LMST04010055

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010055

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28349

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  1  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010056

> <Synonyms>
LMST04010056

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010056

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28350

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3403    6.9529    0.0000 C   0  0  1  0  0  0
    5.5590    6.5017    0.0000 C   0  0
    5.5590    5.5994    0.0000 C   0  0  2  0  0  0
    6.3403    5.1482    0.0000 C   0  0
    7.1217    5.5994    0.0000 C   0  0  1  0  0  0
    7.9031    5.1482    0.0000 C   0  0
    8.6846    5.5994    0.0000 C   0  0  2  0  0  0
    8.6846    6.5017    0.0000 C   0  0  2  0  0  0
    7.9031    6.9529    0.0000 C   0  0  1  0  0  0
    7.1217    6.5017    0.0000 C   0  0  1  0  0  0
    7.9031    7.8551    0.0000 C   0  0
    8.6846    8.3064    0.0000 C   0  0
    9.4659    7.8551    0.0000 C   0  0  1  0  0  0
    9.4659    6.9529    0.0000 C   0  0  1  0  0  0
   11.0288    6.9529    0.0000 C   0  0
   11.0288    7.8551    0.0000 C   0  0
   10.2474    8.3064    0.0000 C   0  0  2  0  0  0
    9.4659    8.5545    0.0000 C   0  0
    7.1217    7.1334    0.0000 C   0  0
   10.2474    9.0282    0.0000 C   0  0  2  0  0  0
    9.5126    9.2250    0.0000 C   0  0
   10.8726    9.3890    0.0000 C   0  0
   11.4977    9.0282    0.0000 C   0  0
   12.1228    9.3890    0.0000 C   0  0
    6.3403    7.7196    0.0000 O   0  0
    5.0000    5.2768    0.0000 O   0  0
    9.2704    5.1760    0.0000 O   0  0
   12.1228   10.0169    0.0000 O   0  0
   12.7478    9.0282    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  6
  3 26  1  6
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010057

> <Synonyms>
LMST04010057

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010057

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28351

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3493    7.3793    0.0000 C   0  0
    5.5627    6.9251    0.0000 C   0  0
    5.5627    6.0168    0.0000 C   0  0  2  0  0  0
    6.3493    5.5626    0.0000 C   0  0  1  0  0  0
    7.1359    6.0168    0.0000 C   0  0  1  0  0  0
    7.9225    5.5626    0.0000 C   0  0
    8.7092    6.0168    0.0000 C   0  0  2  0  0  0
    8.7092    6.9251    0.0000 C   0  0  2  0  0  0
    7.9225    7.3793    0.0000 C   0  0  1  0  0  0
    7.1359    6.9251    0.0000 C   0  0  1  0  0  0
    7.9225    8.2876    0.0000 C   0  0
    8.7092    8.7418    0.0000 C   0  0
    9.4957    8.2876    0.0000 C   0  0  1  0  0  0
    9.4957    7.3793    0.0000 C   0  0  1  0  0  0
   11.0691    7.3793    0.0000 C   0  0
   11.0691    8.2876    0.0000 C   0  0
   10.2825    8.7418    0.0000 C   0  0  2  0  0  0
    9.4957    8.9916    0.0000 C   0  0
    7.1359    7.5611    0.0000 C   0  0
   10.2825    9.4684    0.0000 C   0  0  2  0  0  0
    9.5428    9.6666    0.0000 C   0  0
   10.9118    9.8317    0.0000 C   0  0
   11.5410    9.4684    0.0000 C   0  0
   12.1703    9.8317    0.0000 C   0  0
    5.0000    5.6920    0.0000 O   0  0
    6.3493    5.0000    0.0000 O   0  0
    9.2989    5.5905    0.0000 O   0  0
   12.1703   10.4638    0.0000 O   0  0
   12.7995    9.4684    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  4 26  1  1
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010060

> <Synonyms>
LMST04010060

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010060

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28352

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3493    7.3793    0.0000 C   0  0
    5.5627    6.9251    0.0000 C   0  0
    5.5627    6.0168    0.0000 C   0  0  1  0  0  0
    6.3493    5.5626    0.0000 C   0  0  1  0  0  0
    7.1359    6.0168    0.0000 C   0  0  1  0  0  0
    7.9225    5.5626    0.0000 C   0  0
    8.7092    6.0168    0.0000 C   0  0  2  0  0  0
    8.7092    6.9251    0.0000 C   0  0  2  0  0  0
    7.9225    7.3793    0.0000 C   0  0  1  0  0  0
    7.1359    6.9251    0.0000 C   0  0  1  0  0  0
    7.9225    8.2876    0.0000 C   0  0
    8.7092    8.7418    0.0000 C   0  0
    9.4957    8.2876    0.0000 C   0  0  1  0  0  0
    9.4957    7.3793    0.0000 C   0  0  1  0  0  0
   11.0691    7.3793    0.0000 C   0  0
   11.0691    8.2876    0.0000 C   0  0
   10.2825    8.7418    0.0000 C   0  0  2  0  0  0
    9.4957    8.9916    0.0000 C   0  0
    7.1359    7.5611    0.0000 C   0  0
   10.2825    9.4684    0.0000 C   0  0  2  0  0  0
    9.5428    9.6666    0.0000 C   0  0
   10.9118    9.8317    0.0000 C   0  0
   11.5410    9.4684    0.0000 C   0  0
   12.1703    9.8317    0.0000 C   0  0
    5.0000    5.6920    0.0000 O   0  0
    6.3493    5.0000    0.0000 O   0  0
    9.2989    5.5905    0.0000 O   0  0
   12.1703   10.4638    0.0000 O   0  0
   12.7995    9.4684    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  4 26  1  1
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010061

> <Synonyms>
LMST04010061

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010061

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28353

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  2  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    7.1177    5.0000    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  5 26  1  1
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010062

> <Synonyms>
LMST04010062

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010062

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28354

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3424    6.9559    0.0000 C   0  0  2  0  0  0
    5.5598    6.5040    0.0000 C   0  0
    5.5598    5.6003    0.0000 C   0  0  2  0  0  0
    6.3424    5.1484    0.0000 C   0  0
    7.1250    5.6003    0.0000 C   0  0  1  0  0  0
    7.9076    5.1484    0.0000 C   0  0
    8.6903    5.6003    0.0000 C   0  0
    8.6903    6.5040    0.0000 C   0  0  2  0  0  0
    7.9076    6.9559    0.0000 C   0  0  1  0  0  0
    7.1250    6.5040    0.0000 C   0  0  1  0  0  0
    7.9076    7.8595    0.0000 C   0  0
    8.6903    8.3114    0.0000 C   0  0  1  0  0  0
    9.4728    7.8595    0.0000 C   0  0  1  0  0  0
    9.4728    6.9559    0.0000 C   0  0  1  0  0  0
   11.0381    6.9559    0.0000 C   0  0
   11.0381    7.8595    0.0000 C   0  0
   10.2555    8.3114    0.0000 C   0  0  2  0  0  0
    9.4728    8.5600    0.0000 C   0  0
    7.1250    7.1367    0.0000 C   0  0
   10.2555    9.0343    0.0000 C   0  0  2  0  0  0
    9.5196    9.2315    0.0000 C   0  0
   10.8816    9.3958    0.0000 C   0  0
   11.5076    9.0343    0.0000 C   0  0
   12.1337    9.3958    0.0000 C   0  0
    6.3424    7.7238    0.0000 O   0  0
    5.0000    5.2772    0.0000 O   0  0
    8.6903    8.9872    0.0000 O   0  0
   12.1337   10.0246    0.0000 O   0  0
   12.7597    9.0343    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  1
  3 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010063

> <Synonyms>
LMST04010063

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010063

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28355

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  1  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0  2  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  6
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010068

> <Synonyms>
LMST04010068

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010068

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28356

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  1  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0  1  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  6
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010069

> <Synonyms>
LMST04010069

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010069

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28357

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  1  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  1  0  0  0
    8.7065    6.0395    0.0000 C   0  0  2  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  1
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010070

> <Synonyms>
LMST04010070

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010070

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28358

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  1  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  1  0  0  0
    8.7065    6.0395    0.0000 C   0  0  1  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  1
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010071

> <Synonyms>
LMST04010071

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010071

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28359

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  2  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0  2  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010072

> <Synonyms>
LMST04010072

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010072

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28360

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  2  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0  1  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010073

> <Synonyms>
LMST04010073

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010073

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28361

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  2  0  0  0
    7.9203    5.5856    0.0000 C   0  0  1  0  0  0
    8.7065    6.0395    0.0000 C   0  0  2  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
  7 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010074

> <Synonyms>
LMST04010074

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010074

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28362

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  2  0  0  0
    7.9203    5.5856    0.0000 C   0  0  1  0  0  0
    8.7065    6.0395    0.0000 C   0  0  1  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010075

> <Synonyms>
LMST04010075

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010075

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28363

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3489    6.9588    0.0000 C   0  0
    5.5651    6.5062    0.0000 C   0  0  1  0  0  0
    5.5651    5.6012    0.0000 C   0  0  2  0  0  0
    6.3489    5.1486    0.0000 C   0  0
    7.1327    5.6012    0.0000 C   0  0  1  0  0  0
    7.9164    5.1486    0.0000 C   0  0
    8.7003    5.6012    0.0000 C   0  0
    8.7003    6.5062    0.0000 C   0  0  2  0  0  0
    7.9164    6.9588    0.0000 C   0  0  1  0  0  0
    7.1327    6.5062    0.0000 C   0  0  1  0  0  0
    7.9164    7.8638    0.0000 C   0  0
    8.7003    8.3164    0.0000 C   0  0  1  0  0  0
    9.4839    7.8638    0.0000 C   0  0  1  0  0  0
    9.4839    6.9588    0.0000 C   0  0  1  0  0  0
   11.0516    6.9588    0.0000 C   0  0
   11.0516    7.8638    0.0000 C   0  0
   10.2678    8.3164    0.0000 C   0  0  2  0  0  0
    9.4839    8.5653    0.0000 C   0  0
    7.1327    7.1399    0.0000 C   0  0
   10.2678    9.0403    0.0000 C   0  0  2  0  0  0
    9.5308    9.2378    0.0000 C   0  0
   10.8948    9.4023    0.0000 C   0  0
   11.5218    9.0403    0.0000 C   0  0
   12.1488    9.4023    0.0000 C   0  0
    5.0000    6.9561    0.0000 O   0  0
    5.0045    5.2776    0.0000 O   0  0
    8.7003    8.9932    0.0000 O   0  0
   12.1488   10.0321    0.0000 O   0  0
   12.7757    9.0403    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  3 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010076

> <Synonyms>
LMST04010076

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010076

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28364

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3514    7.3830    0.0000 C   0  0
    5.5636    6.9281    0.0000 C   0  0
    5.5636    6.0184    0.0000 C   0  0  2  0  0  0
    6.3514    5.5634    0.0000 C   0  0  1  0  0  0
    7.1392    6.0184    0.0000 C   0  0  1  0  0  0
    7.9270    5.5634    0.0000 C   0  0
    8.7150    6.0184    0.0000 C   0  0
    8.7150    6.9281    0.0000 C   0  0  2  0  0  0
    7.9270    7.3830    0.0000 C   0  0  1  0  0  0
    7.1392    6.9281    0.0000 C   0  0  1  0  0  0
    7.9270    8.2927    0.0000 C   0  0
    8.7150    8.7476    0.0000 C   0  0  1  0  0  0
    9.5027    8.2927    0.0000 C   0  0  1  0  0  0
    9.5027    7.3830    0.0000 C   0  0  1  0  0  0
   11.0785    7.3830    0.0000 C   0  0
   11.0785    8.2927    0.0000 C   0  0
   10.2906    8.7476    0.0000 C   0  0  2  0  0  0
    9.5027    8.9978    0.0000 C   0  0
    7.1392    7.5650    0.0000 C   0  0
   10.2906    9.4753    0.0000 C   0  0  2  0  0  0
    9.5498    9.6738    0.0000 C   0  0
   10.9209    9.8392    0.0000 C   0  0
   11.5511    9.4753    0.0000 C   0  0
   12.1814    9.8392    0.0000 C   0  0
    5.0000    5.6931    0.0000 O   0  0
    6.3514    5.0000    0.0000 O   0  0
    8.7150    9.4279    0.0000 O   0  0
   12.1814   10.4722    0.0000 O   0  0
   12.8116    9.4753    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  4 26  1  1
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010077

> <Synonyms>
LMST04010077

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010077

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28365

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3514    7.3830    0.0000 C   0  0
    5.5636    6.9281    0.0000 C   0  0
    5.5636    6.0184    0.0000 C   0  0  1  0  0  0
    6.3514    5.5634    0.0000 C   0  0  1  0  0  0
    7.1392    6.0184    0.0000 C   0  0  1  0  0  0
    7.9270    5.5634    0.0000 C   0  0
    8.7150    6.0184    0.0000 C   0  0
    8.7150    6.9281    0.0000 C   0  0  2  0  0  0
    7.9270    7.3830    0.0000 C   0  0  1  0  0  0
    7.1392    6.9281    0.0000 C   0  0  1  0  0  0
    7.9270    8.2927    0.0000 C   0  0
    8.7150    8.7476    0.0000 C   0  0  1  0  0  0
    9.5027    8.2927    0.0000 C   0  0  1  0  0  0
    9.5027    7.3830    0.0000 C   0  0  1  0  0  0
   11.0785    7.3830    0.0000 C   0  0
   11.0785    8.2927    0.0000 C   0  0
   10.2906    8.7476    0.0000 C   0  0  2  0  0  0
    9.5027    8.9978    0.0000 C   0  0
    7.1392    7.5650    0.0000 C   0  0
   10.2906    9.4753    0.0000 C   0  0  2  0  0  0
    9.5498    9.6738    0.0000 C   0  0
   10.9209    9.8392    0.0000 C   0  0
   11.5511    9.4753    0.0000 C   0  0
   12.1814    9.8392    0.0000 C   0  0
    5.0000    5.6931    0.0000 O   0  0
    6.3514    5.0000    0.0000 O   0  0
    8.7150    9.4279    0.0000 O   0  0
   12.1814   10.4722    0.0000 O   0  0
   12.8116    9.4753    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  4 26  1  1
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010078

> <Synonyms>
LMST04010078

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010078

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28366

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  2  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  1  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    7.1210    5.0000    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  5 26  1  1
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010079

> <Synonyms>
LMST04010079

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010079

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28367

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0  2  0  0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  2  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010080

> <Synonyms>
LMST04010080

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010080

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28368

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0  2  0  0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  1  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010081

> <Synonyms>
LMST04010081

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010081

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28369

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0  1  0  0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  2  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010082

> <Synonyms>
LMST04010082

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010082

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28370

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0  1  0  0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  1  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  1
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010083

> <Synonyms>
LMST04010083

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010083

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28371

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010087

> <Synonyms>
LMST04010087

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010087

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28372

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  1
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010091

> <Synonyms>
LMST04010091

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010091

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28373

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010092

> <Synonyms>
LMST04010092

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010092

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28374

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010093

> <Synonyms>
LMST04010093

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010093

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28375

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010095

> <Synonyms>
LMST04010095

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010095

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28376

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010097

> <Synonyms>
LMST04010097

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010097

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28377

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  1
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010099

> <Synonyms>
LMST04010099

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010099

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28378

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    6.9644    0.0000 C   0  0
    5.5623    6.5105    0.0000 C   0  0
    5.5623    5.6030    0.0000 C   0  0  2  0  0  0
    6.3483    5.1491    0.0000 C   0  0
    7.1343    5.6030    0.0000 C   0  0  1  0  0  0
    7.9203    5.1491    0.0000 C   0  0
    8.7064    5.6030    0.0000 C   0  0  2  0  0  0
    8.7064    6.5105    0.0000 C   0  0  2  0  0  0
    7.9203    6.9644    0.0000 C   0  0  1  0  0  0
    7.1343    6.5105    0.0000 C   0  0  1  0  0  0
    7.9203    7.8720    0.0000 C   0  0
    8.7064    8.3259    0.0000 C   0  0
    9.4923    7.8720    0.0000 C   0  0  1  0  0  0
    9.4923    6.9644    0.0000 C   0  0  1  0  0  0
   11.0644    6.9644    0.0000 C   0  0
   11.0644    7.8720    0.0000 C   0  0
   10.2784    8.3259    0.0000 C   0  0  2  0  0  0
    9.4923    8.5755    0.0000 C   0  0
    7.1343    7.1460    0.0000 C   0  0
   10.2784    9.0519    0.0000 C   0  0  2  0  0  0
    9.5393    9.2500    0.0000 C   0  0
   10.9072    9.4150    0.0000 C   0  0  1  0  0  0
   11.5360    9.0519    0.0000 C   0  0
   12.1649    9.4150    0.0000 C   0  0
    5.0000    5.2784    0.0000 O   0  0
    9.2956    5.1770    0.0000 O   0  0
   10.9072   10.0011    0.0000 O   0  0
   12.1649   10.0465    0.0000 O   0  0
   12.7936    9.0519    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 22 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010100

> <Synonyms>
LMST04010100

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010100

> <Canonical_Smiles>
C[C@H]([C@H](O)CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28379

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    6.9644    0.0000 C   0  0
    5.5623    6.5105    0.0000 C   0  0
    5.5623    5.6030    0.0000 C   0  0  2  0  0  0
    6.3483    5.1491    0.0000 C   0  0
    7.1343    5.6030    0.0000 C   0  0  1  0  0  0
    7.9203    5.1491    0.0000 C   0  0
    8.7064    5.6030    0.0000 C   0  0  2  0  0  0
    8.7064    6.5105    0.0000 C   0  0  2  0  0  0
    7.9203    6.9644    0.0000 C   0  0  1  0  0  0
    7.1343    6.5105    0.0000 C   0  0  1  0  0  0
    7.9203    7.8720    0.0000 C   0  0
    8.7064    8.3259    0.0000 C   0  0
    9.4923    7.8720    0.0000 C   0  0  1  0  0  0
    9.4923    6.9644    0.0000 C   0  0  1  0  0  0
   11.0644    6.9644    0.0000 C   0  0
   11.0644    7.8720    0.0000 C   0  0
   10.2784    8.3259    0.0000 C   0  0  2  0  0  0
    9.4923    8.5755    0.0000 C   0  0
    7.1343    7.1460    0.0000 C   0  0
   10.2784    9.0519    0.0000 C   0  0  2  0  0  0
    9.5393    9.2500    0.0000 C   0  0
   10.9072    9.4150    0.0000 C   0  0  2  0  0  0
   11.5360    9.0519    0.0000 C   0  0
   12.1649    9.4150    0.0000 C   0  0
    5.0000    5.2784    0.0000 O   0  0
    9.2956    5.1770    0.0000 O   0  0
   10.9072   10.0011    0.0000 O   0  0
   12.1649   10.0465    0.0000 O   0  0
   12.7936    9.0519    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 22 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010101

> <Synonyms>
LMST04010101

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010101

> <Canonical_Smiles>
C[C@H]([C@@H](O)CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28380

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0  2  0  0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0  2  0  0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  2  0  0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 23 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010102

> <Synonyms>
LMST04010102

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010102

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28381

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0  2  0  0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0  2  0  0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  1  0  0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 23 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010103

> <Synonyms>
LMST04010103

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010103

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28382

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  2  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0  2  0  0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.8658    6.1856    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  9 26  1  6
 11 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010104

> <Synonyms>
LMST04010104

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010104

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C

> <MMDid>
28383

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  1  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0  2  0  0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.8658    6.1856    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  9 26  1  6
 11 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010105

> <Synonyms>
LMST04010105

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010105

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C

> <MMDid>
28384

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3395    6.9516    0.0000 C   0  0
    5.5586    6.5007    0.0000 C   0  0
    5.5586    5.5990    0.0000 C   0  0  2  0  0  0
    6.3395    5.1481    0.0000 C   0  0
    7.1204    5.5990    0.0000 C   0  0  1  0  0  0
    7.9013    5.1481    0.0000 C   0  0
    8.6823    5.5990    0.0000 C   0  0  2  0  0  0
    8.6823    6.5007    0.0000 C   0  0  2  0  0  0
    7.9013    6.9516    0.0000 C   0  0  1  0  0  0
    7.1204    6.5007    0.0000 C   0  0  1  0  0  0
    7.9013    7.8533    0.0000 C   0  0
    8.6823    8.3042    0.0000 C   0  0
    9.4631    7.8533    0.0000 C   0  0  1  0  0  0
    9.4631    6.9516    0.0000 C   0  0  1  0  0  0
   11.0250    6.9516    0.0000 C   0  0
   11.0250    7.8533    0.0000 C   0  0  2  0  0  0
   10.2441    8.3042    0.0000 C   0  0  2  0  0  0
    9.4631    8.5522    0.0000 C   0  0
    7.1204    7.1321    0.0000 C   0  0
   10.2441    9.0256    0.0000 C   0  0  2  0  0  0
    9.5097    9.2223    0.0000 C   0  0
   10.8688    9.3862    0.0000 C   0  0
   11.4935    9.0256    0.0000 C   0  0
   12.1182    9.3862    0.0000 C   0  0
    5.0000    5.2766    0.0000 O   0  0
    9.2676    5.1759    0.0000 O   0  0
   11.7060    8.2465    0.0000 O   0  0
   12.1182   10.0137    0.0000 O   0  0
   12.7428    9.0256    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 16 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010107

> <Synonyms>
LMST04010107

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010107

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28385

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3372    6.9484    0.0000 C   0  0
    5.5577    6.4982    0.0000 C   0  0
    5.5577    5.5980    0.0000 C   0  0  2  0  0  0
    6.3372    5.1478    0.0000 C   0  0
    7.1168    5.5980    0.0000 C   0  0  1  0  0  0
    7.8964    5.1478    0.0000 C   0  0
    8.6761    5.5980    0.0000 C   0  0
    8.6761    6.4982    0.0000 C   0  0  2  0  0  0
    7.8964    6.9484    0.0000 C   0  0  1  0  0  0
    7.1168    6.4982    0.0000 C   0  0  1  0  0  0
    7.8964    7.8485    0.0000 C   0  0  1  0  0  0
    8.6761    8.2987    0.0000 C   0  0
    9.4556    7.8485    0.0000 C   0  0  1  0  0  0
    9.4556    6.9484    0.0000 C   0  0  1  0  0  0
   11.0149    6.9484    0.0000 C   0  0  1  0  0  0
   11.0149    7.8485    0.0000 C   0  0
   10.2353    8.2987    0.0000 C   0  0  2  0  0  0
    9.4556    8.5463    0.0000 C   0  0
    7.1168    7.1285    0.0000 C   0  0
   10.2353    9.0188    0.0000 C   0  0  2  0  0  0
    9.5022    9.2152    0.0000 C   0  0
   10.8590    9.3789    0.0000 C   0  0
   11.4826    9.0188    0.0000 C   0  0
   12.1063    9.3789    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1356    8.2878    0.0000 O   0  0
   11.5472    6.5251    0.0000 O   0  0
   12.1063   10.0053    0.0000 O   0  0
   12.7299    9.0188    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  6
 15 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010108

> <Synonyms>
LMST04010108

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010108

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
28386

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3372    6.9484    0.0000 C   0  0
    5.5577    6.4982    0.0000 C   0  0
    5.5577    5.5980    0.0000 C   0  0  2  0  0  0
    6.3372    5.1478    0.0000 C   0  0
    7.1168    5.5980    0.0000 C   0  0  1  0  0  0
    7.8964    5.1478    0.0000 C   0  0
    8.6761    5.5980    0.0000 C   0  0
    8.6761    6.4982    0.0000 C   0  0  2  0  0  0
    7.8964    6.9484    0.0000 C   0  0  1  0  0  0
    7.1168    6.4982    0.0000 C   0  0  1  0  0  0
    7.8964    7.8485    0.0000 C   0  0  2  0  0  0
    8.6761    8.2987    0.0000 C   0  0
    9.4556    7.8485    0.0000 C   0  0  1  0  0  0
    9.4556    6.9484    0.0000 C   0  0  1  0  0  0
   11.0149    6.9484    0.0000 C   0  0  1  0  0  0
   11.0149    7.8485    0.0000 C   0  0
   10.2353    8.2987    0.0000 C   0  0  2  0  0  0
    9.4556    8.5463    0.0000 C   0  0
    7.1168    7.1285    0.0000 C   0  0
   10.2353    9.0188    0.0000 C   0  0  2  0  0  0
    9.5022    9.2152    0.0000 C   0  0
   10.8590    9.3789    0.0000 C   0  0
   11.4826    9.0188    0.0000 C   0  0
   12.1063    9.3789    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1356    8.2878    0.0000 O   0  0
   11.5472    6.5251    0.0000 O   0  0
   12.1063   10.0053    0.0000 O   0  0
   12.7299    9.0188    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  1
 15 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010109

> <Synonyms>
LMST04010109

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010109

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
28387

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3461    6.9612    0.0000 C   0  0
    5.5613    6.5081    0.0000 C   0  0
    5.5613    5.6020    0.0000 C   0  0  2  0  0  0
    6.3461    5.1488    0.0000 C   0  0
    7.1308    5.6020    0.0000 C   0  0  1  0  0  0
    7.9155    5.1488    0.0000 C   0  0
    8.7004    5.6020    0.0000 C   0  0
    8.7004    6.5081    0.0000 C   0  0  2  0  0  0
    7.9155    6.9612    0.0000 C   0  0  1  0  0  0
    7.1308    6.5081    0.0000 C   0  0  1  0  0  0
    7.9155    7.8673    0.0000 C   0  0
    8.7004    8.3205    0.0000 C   0  0  1  0  0  0
    9.4850    7.8673    0.0000 C   0  0  1  0  0  0
    9.4850    6.9612    0.0000 C   0  0  1  0  0  0
   11.0545    6.9612    0.0000 C   0  0  2  0  0  0
   11.0545    7.8673    0.0000 C   0  0
   10.2698    8.3205    0.0000 C   0  0  2  0  0  0
    9.4850    8.5697    0.0000 C   0  0
    7.1308    7.1425    0.0000 C   0  0
   10.2698    9.0453    0.0000 C   0  0  2  0  0  0
    9.5319    9.2430    0.0000 C   0  0
   10.8976    9.4078    0.0000 C   0  0
   11.5254    9.0453    0.0000 C   0  0
   12.1532    9.4078    0.0000 C   0  0
    5.0000    5.2780    0.0000 O   0  0
    8.7004    8.9981    0.0000 O   0  0
   11.5904    6.5352    0.0000 O   0  0
   12.1532   10.0383    0.0000 O   0  0
   12.7808    9.0453    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 15 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010110

> <Synonyms>
LMST04010110

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010110

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28388

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3415    6.9546    0.0000 C   0  0
    5.5594    6.5030    0.0000 C   0  0
    5.5594    5.5999    0.0000 C   0  0  2  0  0  0
    6.3415    5.1483    0.0000 C   0  0
    7.1236    5.5999    0.0000 C   0  0  1  0  0  0
    7.9057    5.1483    0.0000 C   0  0
    8.6879    5.5999    0.0000 C   0  0
    8.6879    6.5030    0.0000 C   0  0  2  0  0  0
    7.9057    6.9546    0.0000 C   0  0  1  0  0  0
    7.1236    6.5030    0.0000 C   0  0  1  0  0  0
    7.9057    7.8577    0.0000 C   0  0
    8.6879    8.3093    0.0000 C   0  0  1  0  0  0
    9.4699    7.8577    0.0000 C   0  0  1  0  0  0
    9.4699    6.9546    0.0000 C   0  0  1  0  0  0
   11.0342    6.9546    0.0000 C   0  0
   11.0342    7.8577    0.0000 C   0  0  2  0  0  0
   10.2521    8.3093    0.0000 C   0  0  2  0  0  0
    9.4699    8.5577    0.0000 C   0  0
    7.1236    7.1353    0.0000 C   0  0
   10.2521    9.0317    0.0000 C   0  0  2  0  0  0
    9.5166    9.2288    0.0000 C   0  0
   10.8778    9.3930    0.0000 C   0  0
   11.5035    9.0317    0.0000 C   0  0
   12.1291    9.3930    0.0000 C   0  0
    5.0000    5.2770    0.0000 O   0  0
    8.6879    8.9847    0.0000 O   0  0
   11.7162    8.2515    0.0000 O   0  0
   12.1291   10.0214    0.0000 O   0  0
   12.7547    9.0317    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 16 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010111

> <Synonyms>
LMST04010111

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010111

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28389

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3446    6.9590    0.0000 C   0  0
    5.5607    6.5064    0.0000 C   0  0
    5.5607    5.6013    0.0000 C   0  0  2  0  0  0
    6.3446    5.1487    0.0000 C   0  0
    7.1284    5.6013    0.0000 C   0  0  1  0  0  0
    7.9123    5.1487    0.0000 C   0  0
    8.6962    5.6013    0.0000 C   0  0
    8.6962    6.5064    0.0000 C   0  0  2  0  0  0
    7.9123    6.9590    0.0000 C   0  0  1  0  0  0
    7.1284    6.5064    0.0000 C   0  0  1  0  0  0
    7.9123    7.8641    0.0000 C   0  0
    8.6962    8.3167    0.0000 C   0  0
    9.4800    7.8641    0.0000 C   0  0  1  0  0  0
    9.4800    6.9590    0.0000 C   0  0  1  0  0  0
   11.0478    6.9590    0.0000 C   0  0  1  0  0  0
   11.0478    7.8641    0.0000 C   0  0
   10.2639    8.3167    0.0000 C   0  0  2  0  0  0
    9.4800    8.5657    0.0000 C   0  0
    7.1284    7.1401    0.0000 C   0  0
   10.2639    9.0408    0.0000 C   0  0  2  0  0  0
    9.5268    9.2383    0.0000 C   0  0
   10.8910    9.4028    0.0000 C   0  0
   11.5181    9.0408    0.0000 C   0  0
   12.1452    9.4028    0.0000 C   0  0
    5.0000    5.2777    0.0000 O   0  0
   11.5830    6.5335    0.0000 O   0  0
    8.9194    9.0045    0.0000 O   0  0
   12.1452   10.0327    0.0000 O   0  0
   12.7721    9.0408    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 15 26  1  1
 18 27  1  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010112

> <Synonyms>
LMST04010112

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010112

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO

> <MMDid>
28390

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3492    6.9658    0.0000 C   0  0
    5.5626    6.5116    0.0000 C   0  0
    5.5626    5.6034    0.0000 C   0  0  2  0  0  0
    6.3492    5.1492    0.0000 C   0  0
    7.1357    5.6034    0.0000 C   0  0  1  0  0  0
    7.9223    5.1492    0.0000 C   0  0
    8.7089    5.6034    0.0000 C   0  0
    8.7089    6.5116    0.0000 C   0  0  2  0  0  0
    7.9223    6.9658    0.0000 C   0  0  1  0  0  0
    7.1357    6.5116    0.0000 C   0  0  1  0  0  0
    7.9223    7.8740    0.0000 C   0  0
    8.7089    8.3282    0.0000 C   0  0  1  0  0  0
    9.4954    7.8740    0.0000 C   0  0  1  0  0  0
    9.4954    6.9658    0.0000 C   0  0  1  0  0  0
   11.0686    6.9658    0.0000 C   0  0
   11.0686    7.8740    0.0000 C   0  0
   10.2820    8.3282    0.0000 C   0  0  2  0  0  0
    9.4954    8.5779    0.0000 C   0  0
    7.1357    7.1475    0.0000 C   0  0
   10.2820    9.0547    0.0000 C   0  0  2  0  0  0
    9.5424    9.2529    0.0000 C   0  0
   10.9113    9.4180    0.0000 C   0  0
   11.5405    9.0547    0.0000 C   0  0  2  0  0  0
   12.1698    9.4180    0.0000 C   0  0
    5.0000    5.2786    0.0000 O   0  0
    8.7089    9.0074    0.0000 O   0  0
   11.5391    8.4413    0.0000 O   0  0
   12.1698   10.0500    0.0000 O   0  0
   12.7989    9.0547    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 23 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010113

> <Synonyms>
LMST04010113

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010113

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28391

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3531    6.9649    0.0000 C   0  0
    5.5669    6.5109    0.0000 C   0  0  1  0  0  0
    5.5669    5.6031    0.0000 C   0  0  2  0  0  0
    6.3531    5.1491    0.0000 C   0  0
    7.1393    5.6031    0.0000 C   0  0  1  0  0  0
    7.9255    5.1491    0.0000 C   0  0
    8.7118    5.6031    0.0000 C   0  0  2  0  0  0
    8.7118    6.5109    0.0000 C   0  0  2  0  0  0
    7.9255    6.9649    0.0000 C   0  0  1  0  0  0
    7.1393    6.5109    0.0000 C   0  0  1  0  0  0
    7.9255    7.8727    0.0000 C   0  0
    8.7118    8.3267    0.0000 C   0  0  1  0  0  0
    9.4979    7.8727    0.0000 C   0  0  1  0  0  0
    9.4979    6.9649    0.0000 C   0  0  1  0  0  0
   11.0705    6.9649    0.0000 C   0  0
   11.0705    7.8727    0.0000 C   0  0
   10.2842    8.3267    0.0000 C   0  0  2  0  0  0
    9.4979    8.5764    0.0000 C   0  0
    7.1393    7.1466    0.0000 C   0  0
   10.2842    9.0529    0.0000 C   0  0  2  0  0  0
    9.5449    9.2510    0.0000 C   0  0
   10.9132    9.4161    0.0000 C   0  0
   11.5422    9.0529    0.0000 C   0  0
   12.1711    9.4161    0.0000 C   0  0
    5.0000    6.9622    0.0000 O   0  0
    5.0045    5.2785    0.0000 O   0  0
    9.3012    5.1770    0.0000 O   0  0
    8.7118    9.0056    0.0000 O   0  0
   12.1711   10.0478    0.0000 O   0  0
   12.8000    9.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  3 26  1  6
  7 27  1  6
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010115

> <Synonyms>
LMST04010115

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010115

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28392

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  1  0  0  0
    7.9337    5.5883    0.0000 C   0  0  2  0  0  0
    8.7234    6.0442    0.0000 C   0  0  2  0  0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  1  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
  7 27  1  6
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010118

> <Synonyms>
LMST04010118

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010118

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28393

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  1  0  0  0
    7.9337    5.5883    0.0000 C   0  0  2  0  0  0
    8.7234    6.0442    0.0000 C   0  0  1  0  0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  1  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
  7 27  1  1
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010119

> <Synonyms>
LMST04010119

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010119

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28394

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  1  0  0  0
    7.9337    5.5883    0.0000 C   0  0  1  0  0  0
    8.7234    6.0442    0.0000 C   0  0  2  0  0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
  7 27  1  6
 12 28  1  1
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010122

> <Synonyms>
LMST04010122

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010122

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28395

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  2  0  0  0
    7.9337    5.5883    0.0000 C   0  0  2  0  0  0
    8.7234    6.0442    0.0000 C   0  0  1  0  0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  1  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
  7 27  1  1
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010124

> <Synonyms>
LMST04010124

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010124

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28396

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  2  0  0  0
    7.9337    5.5883    0.0000 C   0  0  1  0  0  0
    8.7234    6.0442    0.0000 C   0  0  1  0  0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  1  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
  7 27  1  1
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010125

> <Synonyms>
LMST04010125

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010125

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28397

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010127

> <Synonyms>
LMST04010127

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010127

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28398

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  2  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010128

> <Synonyms>
LMST04010128

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010128

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28399

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7788    7.3791    0.0000 C   0  0
    5.0000    6.9293    0.0000 C   0  0
    5.0000    6.0300    0.0000 C   0  0
    5.7788    5.5802    0.0000 C   0  0
    6.5577    6.0300    0.0000 C   0  0  1  0  0  0
    7.3365    5.5802    0.0000 C   0  0
    8.1155    6.0300    0.0000 C   0  0
    8.1155    6.9293    0.0000 C   0  0  2  0  0  0
    7.3365    7.3791    0.0000 C   0  0  1  0  0  0
    6.5577    6.9293    0.0000 C   0  0  1  0  0  0
    7.3365    8.2783    0.0000 C   0  0
    8.1155    8.7281    0.0000 C   0  0
    8.8942    8.2783    0.0000 C   0  0  1  0  0  0
    8.8942    7.3791    0.0000 C   0  0  1  0  0  0
   10.4520    7.3791    0.0000 C   0  0
   10.4520    8.2783    0.0000 C   0  0
    9.6732    8.7281    0.0000 C   0  0  2  0  0  0
    8.8942    8.9754    0.0000 C   0  0
    6.5577    7.5590    0.0000 C   0  0
    9.6732    9.4475    0.0000 C   0  0  2  0  0  0
    8.9408    9.6438    0.0000 C   0  0
   10.2963    9.8073    0.0000 C   0  0
   10.9193    9.4475    0.0000 C   0  0
   11.5424    9.8073    0.0000 C   0  0
    7.3365    5.0000    0.0000 O   0  0
   11.5424   10.4331    0.0000 O   0  0
   12.1654    9.4475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010129

> <Synonyms>
LMST04010129

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010129

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28400

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7788    7.3791    0.0000 C   0  0
    5.0000    6.9293    0.0000 C   0  0
    5.0000    6.0300    0.0000 C   0  0
    5.7788    5.5802    0.0000 C   0  0
    6.5577    6.0300    0.0000 C   0  0  2  0  0  0
    7.3365    5.5802    0.0000 C   0  0
    8.1155    6.0300    0.0000 C   0  0
    8.1155    6.9293    0.0000 C   0  0  2  0  0  0
    7.3365    7.3791    0.0000 C   0  0  1  0  0  0
    6.5577    6.9293    0.0000 C   0  0  1  0  0  0
    7.3365    8.2783    0.0000 C   0  0
    8.1155    8.7281    0.0000 C   0  0
    8.8942    8.2783    0.0000 C   0  0  1  0  0  0
    8.8942    7.3791    0.0000 C   0  0  1  0  0  0
   10.4520    7.3791    0.0000 C   0  0
   10.4520    8.2783    0.0000 C   0  0
    9.6732    8.7281    0.0000 C   0  0  2  0  0  0
    8.8942    8.9754    0.0000 C   0  0
    6.5577    7.5590    0.0000 C   0  0
    9.6732    9.4475    0.0000 C   0  0  2  0  0  0
    8.9408    9.6438    0.0000 C   0  0
   10.2963    9.8073    0.0000 C   0  0
   10.9193    9.4475    0.0000 C   0  0
   11.5424    9.8073    0.0000 C   0  0
    7.3365    5.0000    0.0000 O   0  0
   11.5424   10.4331    0.0000 O   0  0
   12.1654    9.4475    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010130

> <Synonyms>
LMST04010130

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010130

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28401

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  1  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010131

> <Synonyms>
LMST04010131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010131

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCCC[C@H]4CC3=O

> <MMDid>
28402

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7764    6.9405    0.0000 C   0  0
    5.0000    6.4921    0.0000 C   0  0
    5.0000    5.5956    0.0000 C   0  0
    5.7764    5.1472    0.0000 C   0  0
    6.5529    5.5956    0.0000 C   0  0  1  0  0  0
    7.3293    5.1472    0.0000 C   0  0
    8.1058    5.5956    0.0000 C   0  0
    8.1058    6.4921    0.0000 C   0  0  2  0  0  0
    7.3293    6.9405    0.0000 C   0  0  1  0  0  0
    6.5529    6.4921    0.0000 C   0  0  1  0  0  0
    7.3293    7.8370    0.0000 C   0  0
    8.1058    8.2854    0.0000 C   0  0
    8.8822    7.8370    0.0000 C   0  0  1  0  0  0
    8.8822    6.9405    0.0000 C   0  0  1  0  0  0
   10.4351    6.9405    0.0000 C   0  0
   10.4351    7.8370    0.0000 C   0  0
    9.6587    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    8.5319    0.0000 C   0  0
    6.5529    7.1199    0.0000 C   0  0
    9.6587    9.0026    0.0000 C   0  0  2  0  0  0
    8.9286    9.1982    0.0000 C   0  0
   10.2798    9.3612    0.0000 C   0  0
   10.9010    9.0026    0.0000 C   0  0
   11.5221    9.3612    0.0000 C   0  0
    8.1058    8.9558    0.0000 O   0  0
   11.5221    9.9850    0.0000 O   0  0
   12.1432    9.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010132

> <Synonyms>
LMST04010132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010132

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28403

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7764    6.9405    0.0000 C   0  0
    5.0000    6.4921    0.0000 C   0  0
    5.0000    5.5956    0.0000 C   0  0
    5.7764    5.1472    0.0000 C   0  0
    6.5529    5.5956    0.0000 C   0  0  2  0  0  0
    7.3293    5.1472    0.0000 C   0  0
    8.1058    5.5956    0.0000 C   0  0
    8.1058    6.4921    0.0000 C   0  0  2  0  0  0
    7.3293    6.9405    0.0000 C   0  0  1  0  0  0
    6.5529    6.4921    0.0000 C   0  0  1  0  0  0
    7.3293    7.8370    0.0000 C   0  0
    8.1058    8.2854    0.0000 C   0  0
    8.8822    7.8370    0.0000 C   0  0  1  0  0  0
    8.8822    6.9405    0.0000 C   0  0  1  0  0  0
   10.4351    6.9405    0.0000 C   0  0
   10.4351    7.8370    0.0000 C   0  0
    9.6587    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    8.5319    0.0000 C   0  0
    6.5529    7.1199    0.0000 C   0  0
    9.6587    9.0026    0.0000 C   0  0  2  0  0  0
    8.9286    9.1982    0.0000 C   0  0
   10.2798    9.3612    0.0000 C   0  0
   10.9010    9.0026    0.0000 C   0  0
   11.5221    9.3612    0.0000 C   0  0
    8.1058    8.9558    0.0000 O   0  0
   11.5221    9.9850    0.0000 O   0  0
   12.1432    9.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010133

> <Synonyms>
LMST04010133

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010133

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28404

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  1  0  0  0
    7.9110    5.5837    0.0000 C   0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  6 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010134

> <Synonyms>
LMST04010134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010134

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28405

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  6 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010135

> <Synonyms>
LMST04010135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010135

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28406

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010136

> <Synonyms>
LMST04010136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010136

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <MMDid>
28407

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010137

> <Synonyms>
LMST04010137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010137

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)C[C@@H]4CC3=O

> <MMDid>
28408

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010138

> <Synonyms>
LMST04010138

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010138

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28409

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  2  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010139

> <Synonyms>
LMST04010139

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010139

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28410

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010140

> <Synonyms>
LMST04010140

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010140

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCCC[C@H]4CC3=O

> <MMDid>
28411

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010141

> <Synonyms>
LMST04010141

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010141

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCCC[C@@H]4CC3=O

> <MMDid>
28412

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7702    6.9250    0.0000 C   0  0
    5.0000    6.4802    0.0000 C   0  0
    5.0000    5.5909    0.0000 C   0  0
    5.7702    5.1461    0.0000 C   0  0
    6.5405    5.5909    0.0000 C   0  0  1  0  0  0
    7.3107    5.1461    0.0000 C   0  0
    8.0811    5.5909    0.0000 C   0  0
    8.0811    6.4802    0.0000 C   0  0  2  0  0  0
    7.3107    6.9250    0.0000 C   0  0
    6.5405    6.4802    0.0000 C   0  0  1  0  0  0
    7.3107    7.8144    0.0000 C   0  0
    8.0811    8.2592    0.0000 C   0  0
    8.8512    7.8144    0.0000 C   0  0  1  0  0  0
    8.8512    6.9250    0.0000 C   0  0  1  0  0  0
   10.3918    6.9250    0.0000 C   0  0
   10.3918    7.8144    0.0000 C   0  0
    9.6216    8.2592    0.0000 C   0  0  2  0  0  0
    8.8512    8.5038    0.0000 C   0  0
    6.5405    7.1030    0.0000 C   0  0
    9.6216    8.9707    0.0000 C   0  0  2  0  0  0
    8.8973    9.1647    0.0000 C   0  0
   10.2378    9.3264    0.0000 C   0  0
   10.8540    8.9707    0.0000 C   0  0
   11.4702    9.3264    0.0000 C   0  0
   11.4702    9.9453    0.0000 O   0  0
   12.0863    8.9707    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010142

> <Synonyms>
LMST04010142

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010142

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28413

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  1  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010143

> <Synonyms>
LMST04010143

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010143

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28414

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7687    6.9210    0.0000 C   0  0
    5.0000    6.4772    0.0000 C   0  0
    5.0000    5.5896    0.0000 C   0  0
    5.7687    5.1458    0.0000 C   0  0
    6.5373    5.5896    0.0000 C   0  0  1  0  0  0
    7.3060    5.1458    0.0000 C   0  0
    8.0747    5.5896    0.0000 C   0  0
    8.0747    6.4772    0.0000 C   0  0  2  0  0  0
    7.3060    6.9210    0.0000 C   0  0  1  0  0  0
    6.5373    6.4772    0.0000 C   0  0  1  0  0  0
    7.3060    7.8086    0.0000 C   0  0
    8.0747    8.2524    0.0000 C   0  0
    8.8433    7.8086    0.0000 C   0  0  1  0  0  0
    8.8433    6.9210    0.0000 C   0  0
   10.3807    6.9210    0.0000 C   0  0
   10.3807    7.8086    0.0000 C   0  0
    9.6120    8.2524    0.0000 C   0  0  2  0  0  0
    8.8433    8.4965    0.0000 C   0  0
    6.5373    7.0987    0.0000 C   0  0
    9.6120    8.9625    0.0000 C   0  0  2  0  0  0
    8.8892    9.1561    0.0000 C   0  0
   10.2270    9.3175    0.0000 C   0  0
   10.8419    8.9625    0.0000 C   0  0
   11.4568    9.3175    0.0000 C   0  0
   11.4568    9.9351    0.0000 O   0  0
   12.0716    8.9625    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010144

> <Synonyms>
LMST04010144

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010144

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28415

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0  2  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
    5.0000    5.7150    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
  7 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010145

> <Synonyms>
LMST04010145

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010145

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28416

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  2  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  1  0  0  0
    7.9110    5.5837    0.0000 C   0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010146

> <Synonyms>
LMST04010146

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010146

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28417

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  1  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  1  0  0  0
    7.9110    5.5837    0.0000 C   0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010147

> <Synonyms>
LMST04010147

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010147

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28418

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  2  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010148

> <Synonyms>
LMST04010148

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010148

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28419

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  1  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010149

> <Synonyms>
LMST04010149

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010149

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28420

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010150

> <Synonyms>
LMST04010150

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010150

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28421

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  1  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010151

> <Synonyms>
LMST04010151

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010151

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@H]4CC3=O

> <MMDid>
28422

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  1  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010152

> <Synonyms>
LMST04010152

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010152

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3=O

> <MMDid>
28423

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  2  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010153

> <Synonyms>
LMST04010153

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010153

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
28424

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  1  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 11 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010154

> <Synonyms>
LMST04010154

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010154

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
28425

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  1  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010156

> <Synonyms>
LMST04010156

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010156

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28426

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    8.6834    8.9798    0.0000 O   0  0
    5.0000    5.2767    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  1
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010157

> <Synonyms>
LMST04010157

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010157

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28427

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  1  0  0  0
    7.9110    5.5837    0.0000 C   0  0  2  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    7.9110    5.0000    0.0000 O   0  0
    5.0000    5.7127    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010158

> <Synonyms>
LMST04010158

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010158

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28428

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  1  0  0  0
    7.9110    5.5837    0.0000 C   0  0  1  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    7.9110    5.0000    0.0000 O   0  0
    5.0000    5.7127    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010159

> <Synonyms>
LMST04010159

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010159

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28429

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0  2  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    7.9110    5.0000    0.0000 O   0  0
    5.0000    5.7127    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010160

> <Synonyms>
LMST04010160

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010160

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28430

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    9.2623    5.1756    0.0000 O   0  0
    5.0000    5.2763    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010162

> <Synonyms>
LMST04010162

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010162

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28431

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  2  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    9.2623    5.1756    0.0000 O   0  0
    5.0000    5.2763    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010163

> <Synonyms>
LMST04010163

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010163

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28432

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  2  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010164

> <Synonyms>
LMST04010164

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010164

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28433

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  1  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010165

> <Synonyms>
LMST04010165

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010165

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28434

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  2  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010166

> <Synonyms>
LMST04010166

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010166

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28435

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  1  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010167

> <Synonyms>
LMST04010167

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010167

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28436

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  1  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    8.6834    8.9798    0.0000 O   0  0
    5.0000    5.2767    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010168

> <Synonyms>
LMST04010168

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010168

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28437

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  2  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  1  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    8.6834    8.9798    0.0000 O   0  0
    5.0000    5.2767    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010169

> <Synonyms>
LMST04010169

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010169

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28438

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  1  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010170

> <Synonyms>
LMST04010170

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010170

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28439

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  2  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  1  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.1167    8.9697    0.0000 O   0  0
    8.7008    5.1755    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010171

> <Synonyms>
LMST04010171

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010171

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CCCC[C@@H]4CC3=O

> <MMDid>
28440

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3529    7.4012    0.0000 C   0  0
    5.5668    6.9472    0.0000 C   0  0  1  0  0  0
    5.5668    6.0396    0.0000 C   0  0  1  0  0  0
    6.3529    5.5856    0.0000 C   0  0
    7.1390    6.0396    0.0000 C   0  0  2  0  0  0
    7.9251    5.5856    0.0000 C   0  0
    8.7113    6.0396    0.0000 C   0  0
    8.7113    6.9472    0.0000 C   0  0  2  0  0  0
    7.9251    7.4012    0.0000 C   0  0  1  0  0  0
    7.1390    6.9472    0.0000 C   0  0  1  0  0  0
    7.9251    8.3088    0.0000 C   0  0
    8.7113    8.7628    0.0000 C   0  0
    9.4973    8.3088    0.0000 C   0  0  1  0  0  0
    9.4973    7.4012    0.0000 C   0  0  1  0  0  0
   11.0696    7.4012    0.0000 C   0  0
   11.0696    8.3088    0.0000 C   0  0
   10.2835    8.7628    0.0000 C   0  0  2  0  0  0
    9.4973    9.0124    0.0000 C   0  0
    7.1390    7.5828    0.0000 C   0  0
   10.2835    9.4889    0.0000 C   0  0  2  0  0  0
    9.5443    9.6870    0.0000 C   0  0
   10.9123    9.8520    0.0000 C   0  0
   11.5412    9.4889    0.0000 C   0  0
   12.1701    9.8520    0.0000 C   0  0
    5.0000    7.3984    0.0000 O   0  0
    5.0045    5.7150    0.0000 O   0  0
    7.9251    5.0000    0.0000 O   0  0
   12.1701   10.4836    0.0000 O   0  0
   12.7989    9.4889    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  3 26  1  1
  6 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010172

> <Synonyms>
LMST04010172

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010172

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28441

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010173

> <Synonyms>
LMST04010173

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010173

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4[C@@H](O)C3=O

> <MMDid>
28442

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0
    8.7065    6.0395    0.0000 C   0  0  2  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
  6 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010174

> <Synonyms>
LMST04010174

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010174

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28443

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  2  0  0  0
    7.9203    5.5856    0.0000 C   0  0
    8.7065    6.0395    0.0000 C   0  0  1  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
  6 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010175

> <Synonyms>
LMST04010175

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010175

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28444

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010176

> <Synonyms>
LMST04010176

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010176

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28445

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010177

> <Synonyms>
LMST04010177

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010177

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28446

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010178

> <Synonyms>
LMST04010178

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010178

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28447

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  1
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010179

> <Synonyms>
LMST04010179

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010179

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28448

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010180

> <Synonyms>
LMST04010180

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010180

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28449

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010181

> <Synonyms>
LMST04010181

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010181

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28450

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010182

> <Synonyms>
LMST04010182

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010182

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28451

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  1
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010183

> <Synonyms>
LMST04010183

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010183

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28452

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010184

> <Synonyms>
LMST04010184

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010184

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28453

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 12 26  1  6
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010185

> <Synonyms>
LMST04010185

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010185

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@H](O)C[C@H]4CC3=O

> <MMDid>
28454

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010186

> <Synonyms>
LMST04010186

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010186

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@@H]4CC3=O

> <MMDid>
28455

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 12 26  1  6
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010187

> <Synonyms>
LMST04010187

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010187

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3=O

> <MMDid>
28456

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0
    8.6769    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  1
 11 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010188

> <Synonyms>
LMST04010188

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010188

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)[C@@H](O)[C@]12C

> <MMDid>
28457

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3461    6.9612    0.0000 C   0  0
    5.5613    6.5081    0.0000 C   0  0
    5.5613    5.6020    0.0000 C   0  0  2  0  0  0
    6.3461    5.1488    0.0000 C   0  0
    7.1308    5.6020    0.0000 C   0  0  1  0  0  0
    7.9155    5.1488    0.0000 C   0  0
    8.7004    5.6020    0.0000 C   0  0
    8.7004    6.5081    0.0000 C   0  0  2  0  0  0
    7.9155    6.9612    0.0000 C   0  0  1  0  0  0
    7.1308    6.5081    0.0000 C   0  0  1  0  0  0
    7.9155    7.8673    0.0000 C   0  0
    8.7004    8.3205    0.0000 C   0  0  1  0  0  0
    9.4850    7.8673    0.0000 C   0  0  1  0  0  0
    9.4850    6.9612    0.0000 C   0  0  2  0  0  0
   11.0545    6.9612    0.0000 C   0  0
   11.0545    7.8673    0.0000 C   0  0
   10.2698    8.3205    0.0000 C   0  0  2  0  0  0
    9.4850    8.5697    0.0000 C   0  0
    7.1308    7.1425    0.0000 C   0  0
   10.2698    9.0453    0.0000 C   0  0  2  0  0  0
    9.5319    9.2430    0.0000 C   0  0
   10.8976    9.4078    0.0000 C   0  0
   11.5254    9.0453    0.0000 C   0  0
   12.1532    9.4078    0.0000 C   0  0
    5.0000    5.2780    0.0000 O   0  0
    8.7004    8.9981    0.0000 O   0  0
   11.5904    6.5352    0.0000 O   0  0
   12.1532   10.0383    0.0000 O   0  0
   12.7808    9.0453    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 15 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010189

> <Synonyms>
LMST04010189

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010189

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28458

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
    5.0000    5.2776    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010190

> <Synonyms>
LMST04010190

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010190

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28459

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
    5.0000    5.2776    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010191

> <Synonyms>
LMST04010191

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010191

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28460

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010192

> <Synonyms>
LMST04010192

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010192

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28461

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  1  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010193

> <Synonyms>
LMST04010193

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010193

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CC[C@H](O)C[C@H]4CC3=O

> <MMDid>
28462

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    9.2830    5.1765    0.0000 O   0  0
    5.0000    5.2776    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
  3 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010194

> <Synonyms>
LMST04010194

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010194

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28463

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  1  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    9.2830    5.1765    0.0000 O   0  0
    5.0000    5.2776    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
  3 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010195

> <Synonyms>
LMST04010195

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010195

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28464

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    8.6955    8.9928    0.0000 O   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010196

> <Synonyms>
LMST04010196

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010196

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <MMDid>
28465

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    8.6955    8.9928    0.0000 O   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010197

> <Synonyms>
LMST04010197

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010197

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CCC(=O)C[C@@H]4CC3=O

> <MMDid>
28466

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0  2  0  0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010198

> <Synonyms>
LMST04010198

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010198

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28467

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0  1  0  0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010199

> <Synonyms>
LMST04010199

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010199

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28468

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0  2  0  0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010200

> <Synonyms>
LMST04010200

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010200

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28469

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  2  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010202

> <Synonyms>
LMST04010202

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010202

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28470

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  1  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010203

> <Synonyms>
LMST04010203

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010203

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28471

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3303    6.9382    0.0000 C   0  0
    5.5548    6.4904    0.0000 C   0  0
    5.5548    5.5949    0.0000 C   0  0  2  0  0  0
    6.3303    5.1471    0.0000 C   0  0
    7.1058    5.5949    0.0000 C   0  0  1  0  0  0
    7.8813    5.1471    0.0000 C   0  0
    8.6570    5.5949    0.0000 C   0  0
    8.6570    6.4904    0.0000 C   0  0
    7.8813    6.9382    0.0000 C   0  0  1  0  0  0
    7.1058    6.4904    0.0000 C   0  0  1  0  0  0
    7.8813    7.8337    0.0000 C   0  0
    8.6570    8.2815    0.0000 C   0  0
    9.4324    7.8337    0.0000 C   0  0  1  0  0  0
    9.4324    6.9382    0.0000 C   0  0  1  0  0  0
   10.9836    6.9382    0.0000 C   0  0
   10.9836    7.8337    0.0000 C   0  0
   10.2080    8.2815    0.0000 C   0  0  2  0  0  0
    9.4324    8.5278    0.0000 C   0  0
    7.1058    7.1174    0.0000 C   0  0
   10.2080    8.9979    0.0000 C   0  0  2  0  0  0
    9.4788    9.1933    0.0000 C   0  0
   10.8285    9.3561    0.0000 C   0  0
   11.4489    8.9979    0.0000 C   0  0
   12.0693    9.3561    0.0000 C   0  0
    5.0000    5.2747    0.0000 O   0  0
   12.0693    9.9792    0.0000 O   0  0
   12.6896    8.9979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010204

> <Synonyms>
LMST04010204

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010204

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28472

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3303    6.9382    0.0000 C   0  0
    5.5548    6.4904    0.0000 C   0  0
    5.5548    5.5949    0.0000 C   0  0  1  0  0  0
    6.3303    5.1471    0.0000 C   0  0
    7.1058    5.5949    0.0000 C   0  0  2  0  0  0
    7.8813    5.1471    0.0000 C   0  0
    8.6570    5.5949    0.0000 C   0  0
    8.6570    6.4904    0.0000 C   0  0
    7.8813    6.9382    0.0000 C   0  0  1  0  0  0
    7.1058    6.4904    0.0000 C   0  0  1  0  0  0
    7.8813    7.8337    0.0000 C   0  0
    8.6570    8.2815    0.0000 C   0  0
    9.4324    7.8337    0.0000 C   0  0  1  0  0  0
    9.4324    6.9382    0.0000 C   0  0  1  0  0  0
   10.9836    6.9382    0.0000 C   0  0
   10.9836    7.8337    0.0000 C   0  0
   10.2080    8.2815    0.0000 C   0  0  2  0  0  0
    9.4324    8.5278    0.0000 C   0  0
    7.1058    7.1174    0.0000 C   0  0
   10.2080    8.9979    0.0000 C   0  0  2  0  0  0
    9.4788    9.1933    0.0000 C   0  0
   10.8285    9.3561    0.0000 C   0  0
   11.4489    8.9979    0.0000 C   0  0
   12.0693    9.3561    0.0000 C   0  0
    5.0000    5.2747    0.0000 O   0  0
   12.0693    9.9792    0.0000 O   0  0
   12.6896    8.9979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010205

> <Synonyms>
LMST04010205

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010205

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28473

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3269    6.9333    0.0000 C   0  0
    5.5533    6.4866    0.0000 C   0  0
    5.5533    5.5934    0.0000 C   0  0  2  0  0  0
    6.3269    5.1467    0.0000 C   0  0
    7.1005    5.5934    0.0000 C   0  0  1  0  0  0
    7.8740    5.1467    0.0000 C   0  0
    8.6477    5.5934    0.0000 C   0  0
    8.6477    6.4866    0.0000 C   0  0
    7.8740    6.9333    0.0000 C   0  0
    7.1005    6.4866    0.0000 C   0  0  1  0  0  0
    7.8740    7.8265    0.0000 C   0  0
    8.6477    8.2732    0.0000 C   0  0
    9.4211    7.8265    0.0000 C   0  0  1  0  0  0
    9.4211    6.9333    0.0000 C   0  0  1  0  0  0
   10.9683    6.9333    0.0000 C   0  0
   10.9683    7.8265    0.0000 C   0  0
   10.1948    8.2732    0.0000 C   0  0  2  0  0  0
    9.4211    8.5188    0.0000 C   0  0
    7.1005    7.1120    0.0000 C   0  0
   10.1948    8.9877    0.0000 C   0  0  2  0  0  0
    9.4673    9.1826    0.0000 C   0  0
   10.8136    9.3450    0.0000 C   0  0
   11.4325    8.9877    0.0000 C   0  0
   12.0513    9.3450    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
   12.0513    9.9666    0.0000 O   0  0
   12.6700    8.9877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010206

> <Synonyms>
LMST04010206

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010206

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28474

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3241    6.9293    0.0000 C   0  0
    5.5522    6.4835    0.0000 C   0  0
    5.5522    5.5922    0.0000 C   0  0  2  0  0  0
    6.3241    5.1464    0.0000 C   0  0
    7.0961    5.5922    0.0000 C   0  0  1  0  0  0
    7.8680    5.1464    0.0000 C   0  0
    8.6401    5.5922    0.0000 C   0  0
    8.6401    6.4835    0.0000 C   0  0
    7.8680    6.9293    0.0000 C   0  0  1  0  0  0
    7.0961    6.4835    0.0000 C   0  0  1  0  0  0
    7.8680    7.8206    0.0000 C   0  0
    8.6401    8.2664    0.0000 C   0  0
    9.4119    7.8206    0.0000 C   0  0  1  0  0  0
    9.4119    6.9293    0.0000 C   0  0
   10.9559    6.9293    0.0000 C   0  0
   10.9559    7.8206    0.0000 C   0  0
   10.1840    8.2664    0.0000 C   0  0  2  0  0  0
    9.4119    8.5115    0.0000 C   0  0
    7.0961    7.1077    0.0000 C   0  0
   10.1840    8.9795    0.0000 C   0  0  2  0  0  0
    9.4581    9.1739    0.0000 C   0  0
   10.8016    9.3360    0.0000 C   0  0
   11.4191    8.9795    0.0000 C   0  0
   12.0367    9.3360    0.0000 C   0  0
    5.0000    5.2735    0.0000 O   0  0
   12.0367    9.9562    0.0000 O   0  0
   12.6541    8.9795    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010207

> <Synonyms>
LMST04010207

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010207

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28475

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3299    6.9377    0.0000 C   0  0
    5.5546    6.4900    0.0000 C   0  0
    5.5546    5.5948    0.0000 C   0  0  2  0  0  0
    6.3299    5.1470    0.0000 C   0  0
    7.1052    5.5948    0.0000 C   0  0  1  0  0  0
    7.8806    5.1470    0.0000 C   0  0
    8.6560    5.5948    0.0000 C   0  0
    8.6560    6.4900    0.0000 C   0  0  2  0  0  0
    7.8806    6.9377    0.0000 C   0  0
    7.1052    6.4900    0.0000 C   0  0  1  0  0  0
    7.8806    7.8329    0.0000 C   0  0
    8.6560    8.2806    0.0000 C   0  0
    9.4312    7.8329    0.0000 C   0  0  1  0  0  0
    9.4312    6.9377    0.0000 C   0  0  1  0  0  0
   10.9819    6.9377    0.0000 C   0  0
   10.9819    7.8329    0.0000 C   0  0
   10.2066    8.2806    0.0000 C   0  0  2  0  0  0
    9.4312    8.5268    0.0000 C   0  0
    7.1052    7.1168    0.0000 C   0  0
   10.2066    8.9968    0.0000 C   0  0  2  0  0  0
    9.4775    9.1921    0.0000 C   0  0
   10.8269    9.3549    0.0000 C   0  0
   11.4471    8.9968    0.0000 C   0  0
   12.0674    9.3549    0.0000 C   0  0
    5.0000    5.2746    0.0000 O   0  0
   12.0674    9.9779    0.0000 O   0  0
   12.6875    8.9968    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010208

> <Synonyms>
LMST04010208

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010208

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28476

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3299    6.9377    0.0000 C   0  0
    5.5546    6.4900    0.0000 C   0  0
    5.5546    5.5948    0.0000 C   0  0  1  0  0  0
    6.3299    5.1470    0.0000 C   0  0
    7.1052    5.5948    0.0000 C   0  0  1  0  0  0
    7.8806    5.1470    0.0000 C   0  0
    8.6560    5.5948    0.0000 C   0  0
    8.6560    6.4900    0.0000 C   0  0  2  0  0  0
    7.8806    6.9377    0.0000 C   0  0
    7.1052    6.4900    0.0000 C   0  0  1  0  0  0
    7.8806    7.8329    0.0000 C   0  0
    8.6560    8.2806    0.0000 C   0  0
    9.4312    7.8329    0.0000 C   0  0  1  0  0  0
    9.4312    6.9377    0.0000 C   0  0  1  0  0  0
   10.9819    6.9377    0.0000 C   0  0
   10.9819    7.8329    0.0000 C   0  0
   10.2066    8.2806    0.0000 C   0  0  2  0  0  0
    9.4312    8.5268    0.0000 C   0  0
    7.1052    7.1168    0.0000 C   0  0
   10.2066    8.9968    0.0000 C   0  0  2  0  0  0
    9.4775    9.1921    0.0000 C   0  0
   10.8269    9.3549    0.0000 C   0  0
   11.4471    8.9968    0.0000 C   0  0
   12.0674    9.3549    0.0000 C   0  0
    5.0000    5.2746    0.0000 O   0  0
   12.0674    9.9779    0.0000 O   0  0
   12.6875    8.9968    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010209

> <Synonyms>
LMST04010209

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010209

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28477

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  2  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010210

> <Synonyms>
LMST04010210

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010210

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28478

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3272    6.9338    0.0000 C   0  0
    5.5535    6.4870    0.0000 C   0  0
    5.5535    5.5936    0.0000 C   0  0  2  0  0  0
    6.3272    5.1467    0.0000 C   0  0
    7.1010    5.5936    0.0000 C   0  0  1  0  0  0
    7.8747    5.1467    0.0000 C   0  0
    8.6486    5.5936    0.0000 C   0  0
    8.6486    6.4870    0.0000 C   0  0  2  0  0  0
    7.8747    6.9338    0.0000 C   0  0  1  0  0  0
    7.1010    6.4870    0.0000 C   0  0  1  0  0  0
    7.8747    7.8272    0.0000 C   0  0
    8.6486    8.2740    0.0000 C   0  0
    9.4222    7.8272    0.0000 C   0  0  1  0  0  0
    9.4222    6.9338    0.0000 C   0  0
   10.9698    6.9338    0.0000 C   0  0
   10.9698    7.8272    0.0000 C   0  0
   10.1961    8.2740    0.0000 C   0  0  2  0  0  0
    9.4222    8.5197    0.0000 C   0  0
    7.1010    7.1126    0.0000 C   0  0
   10.1961    8.9887    0.0000 C   0  0  2  0  0  0
    9.4685    9.1837    0.0000 C   0  0
   10.8151    9.3461    0.0000 C   0  0
   11.4341    8.9887    0.0000 C   0  0
   12.0531    9.3461    0.0000 C   0  0
    5.0000    5.2741    0.0000 O   0  0
   12.0531    9.9678    0.0000 O   0  0
   12.6720    8.9887    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010211

> <Synonyms>
LMST04010211

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010211

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28479

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  1  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0  2  0  0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010212

> <Synonyms>
LMST04010212

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010212

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28480

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7764    6.9405    0.0000 C   0  0
    5.0000    6.4921    0.0000 C   0  0
    5.0000    5.5956    0.0000 C   0  0
    5.7764    5.1472    0.0000 C   0  0
    6.5529    5.5956    0.0000 C   0  0  1  0  0  0
    7.3293    5.1472    0.0000 C   0  0
    8.1058    5.5956    0.0000 C   0  0
    8.1058    6.4921    0.0000 C   0  0  2  0  0  0
    7.3293    6.9405    0.0000 C   0  0  1  0  0  0
    6.5529    6.4921    0.0000 C   0  0  1  0  0  0
    7.3293    7.8370    0.0000 C   0  0
    8.1058    8.2854    0.0000 C   0  0  1  0  0  0
    8.8822    7.8370    0.0000 C   0  0  1  0  0  0
    8.8822    6.9405    0.0000 C   0  0  1  0  0  0
   10.4351    6.9405    0.0000 C   0  0
   10.4351    7.8370    0.0000 C   0  0
    9.6587    8.2854    0.0000 C   0  0  2  0  0  0
    8.8822    8.5319    0.0000 C   0  0
    6.5529    7.1199    0.0000 C   0  0
    9.6587    9.0026    0.0000 C   0  0  2  0  0  0
    8.9286    9.1982    0.0000 C   0  0
   10.2798    9.3612    0.0000 C   0  0
   10.9010    9.0026    0.0000 C   0  0
   11.5221    9.3612    0.0000 C   0  0
    8.1058    8.9558    0.0000 O   0  0
   11.5221    9.9850    0.0000 O   0  0
   12.1432    9.0026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010213

> <Synonyms>
LMST04010213

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010213

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28481

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3339    7.3754    0.0000 C   0  0
    5.5563    6.9263    0.0000 C   0  0
    5.5563    6.0284    0.0000 C   0  0  1  0  0  0
    6.3339    5.5793    0.0000 C   0  0
    7.1116    6.0284    0.0000 C   0  0
    7.8892    5.5793    0.0000 C   0  0  1  0  0  0
    8.6670    6.0284    0.0000 C   0  0
    8.6670    6.9263    0.0000 C   0  0  2  0  0  0
    7.8892    7.3754    0.0000 C   0  0  1  0  0  0
    7.1116    6.9263    0.0000 C   0  0  1  0  0  0
    7.8892    8.2733    0.0000 C   0  0
    8.6670    8.7224    0.0000 C   0  0
    9.4445    8.2733    0.0000 C   0  0  1  0  0  0
    9.4445    7.3754    0.0000 C   0  0  1  0  0  0
   10.9999    7.3754    0.0000 C   0  0
   10.9999    8.2733    0.0000 C   0  0
   10.2223    8.7224    0.0000 C   0  0  2  0  0  0
    9.4445    8.9693    0.0000 C   0  0
    7.1116    7.5551    0.0000 C   0  0
   10.2223    9.4407    0.0000 C   0  0  2  0  0  0
    9.4910    9.6366    0.0000 C   0  0
   10.8444    9.7999    0.0000 C   0  0
   11.4665    9.4407    0.0000 C   0  0
   12.0886    9.7999    0.0000 C   0  0
    5.0000    5.7073    0.0000 O   0  0
    7.8892    5.0000    0.0000 O   0  0
   12.0886   10.4247    0.0000 O   0  0
   12.7106    9.4407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  6 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010214

> <Synonyms>
LMST04010214

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010214

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28482

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0  1  0  0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  2  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    5.0000    5.1274    0.0000 O   0  0
    9.2300    5.0275    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010216

> <Synonyms>
LMST04010216

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010216

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28483

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0  1  0  0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  2  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    5.0000    5.1274    0.0000 O   0  0
    9.2300    5.0275    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010217

> <Synonyms>
LMST04010217

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010217

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28484

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0  1  0  0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  1  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    5.0000    5.1274    0.0000 O   0  0
    9.2300    5.0275    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010218

> <Synonyms>
LMST04010218

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010218

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28485

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0  1  0  0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0  1  0  0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    5.0000    5.1276    0.0000 O   0  0
    8.6556    8.8027    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010219

> <Synonyms>
LMST04010219

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010219

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28486

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  2  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010221

> <Synonyms>
LMST04010221

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010221

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28487

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3373    6.9484    0.0000 C   0  0
    5.5577    6.4982    0.0000 C   0  0
    5.5577    5.5980    0.0000 C   0  0  2  0  0  0
    6.3373    5.1478    0.0000 C   0  0
    7.1169    5.5980    0.0000 C   0  0  1  0  0  0
    7.8965    5.1478    0.0000 C   0  0
    8.6762    5.5980    0.0000 C   0  0
    8.6762    6.4982    0.0000 C   0  0
    7.8965    6.9484    0.0000 C   0  0  1  0  0  0
    7.1169    6.4982    0.0000 C   0  0  1  0  0  0
    7.8965    7.8486    0.0000 C   0  0
    8.6762    8.2988    0.0000 C   0  0  1  0  0  0
    9.4557    7.8486    0.0000 C   0  0  1  0  0  0
    9.4557    6.9484    0.0000 C   0  0  1  0  0  0
   11.0150    6.9484    0.0000 C   0  0
   11.0150    7.8486    0.0000 C   0  0
   10.2354    8.2988    0.0000 C   0  0  2  0  0  0
    9.4557    8.5464    0.0000 C   0  0
    7.1169    7.1286    0.0000 C   0  0
   10.2354    9.0189    0.0000 C   0  0  2  0  0  0
    9.5023    9.2153    0.0000 C   0  0
   10.8591    9.3790    0.0000 C   0  0
   11.4828    9.0189    0.0000 C   0  0
   12.1065    9.3790    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    8.6762    8.9720    0.0000 O   0  0
   12.1065   10.0054    0.0000 O   0  0
   12.7301    9.0189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010222

> <Synonyms>
LMST04010222

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010222

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28488

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3342    6.9439    0.0000 C   0  0
    5.5564    6.4947    0.0000 C   0  0
    5.5564    5.5966    0.0000 C   0  0  2  0  0  0
    6.3342    5.1475    0.0000 C   0  0
    7.1119    5.5966    0.0000 C   0  0  1  0  0  0
    7.8897    5.1475    0.0000 C   0  0
    8.6676    5.5966    0.0000 C   0  0
    8.6676    6.4947    0.0000 C   0  0
    7.8897    6.9439    0.0000 C   0  0
    7.1119    6.4947    0.0000 C   0  0  1  0  0  0
    7.8897    7.8419    0.0000 C   0  0
    8.6676    8.2911    0.0000 C   0  0  1  0  0  0
    9.4453    7.8419    0.0000 C   0  0  1  0  0  0
    9.4453    6.9439    0.0000 C   0  0  1  0  0  0
   11.0010    6.9439    0.0000 C   0  0
   11.0010    7.8419    0.0000 C   0  0
   10.2232    8.2911    0.0000 C   0  0  2  0  0  0
    9.4453    8.5381    0.0000 C   0  0
    7.1119    7.1236    0.0000 C   0  0
   10.2232    9.0095    0.0000 C   0  0  2  0  0  0
    9.4918    9.2055    0.0000 C   0  0
   10.8454    9.3688    0.0000 C   0  0
   11.4676    9.0095    0.0000 C   0  0
   12.0899    9.3688    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6676    8.9627    0.0000 O   0  0
   12.0899    9.9937    0.0000 O   0  0
   12.7120    9.0095    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010223

> <Synonyms>
LMST04010223

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010223

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28489

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3369    6.9479    0.0000 C   0  0
    5.5575    6.4978    0.0000 C   0  0
    5.5575    5.5979    0.0000 C   0  0  2  0  0  0
    6.3369    5.1478    0.0000 C   0  0
    7.1163    5.5979    0.0000 C   0  0  1  0  0  0
    7.8957    5.1478    0.0000 C   0  0
    8.6752    5.5979    0.0000 C   0  0
    8.6752    6.4978    0.0000 C   0  0  2  0  0  0
    7.8957    6.9479    0.0000 C   0  0
    7.1163    6.4978    0.0000 C   0  0  1  0  0  0
    7.8957    7.8478    0.0000 C   0  0
    8.6752    8.2979    0.0000 C   0  0  1  0  0  0
    9.4545    7.8478    0.0000 C   0  0  1  0  0  0
    9.4545    6.9479    0.0000 C   0  0  1  0  0  0
   11.0134    6.9479    0.0000 C   0  0
   11.0134    7.8478    0.0000 C   0  0
   10.2340    8.2979    0.0000 C   0  0  2  0  0  0
    9.4545    8.5454    0.0000 C   0  0
    7.1163    7.1280    0.0000 C   0  0
   10.2340    9.0178    0.0000 C   0  0  2  0  0  0
    9.5011    9.2142    0.0000 C   0  0
   10.8575    9.3778    0.0000 C   0  0
   11.4810    9.0178    0.0000 C   0  0
   12.1046    9.3778    0.0000 C   0  0
    5.0000    5.2761    0.0000 O   0  0
    8.6752    8.9709    0.0000 O   0  0
   12.1046   10.0041    0.0000 O   0  0
   12.7280    9.0178    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010225

> <Synonyms>
LMST04010225

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010225

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](O)[C@]12C

> <MMDid>
28490

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  2  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  1  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010226

> <Synonyms>
LMST04010226

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010226

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28491

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0  1  0  0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0  2  0  0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0  1  0  0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    5.0000    5.1280    0.0000 O   0  0
    9.2518    5.0277    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010227

> <Synonyms>
LMST04010227

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010227

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28492

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  2  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010228

> <Synonyms>
LMST04010228

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010228

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28493

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010229

> <Synonyms>
LMST04010229

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010229

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28494

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  2  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0  1  0  0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010230

> <Synonyms>
LMST04010230

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010230

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28495

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0  2  0  0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  1  0  0  0
    8.7065    6.0395    0.0000 C   0  0  1  0  0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    5.0000    5.7150    0.0000 O   0  0
    7.9203    5.0000    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010231

> <Synonyms>
LMST04010231

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010231

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28496

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010232

> <Synonyms>
LMST04010232

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010232

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28497

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010233

> <Synonyms>
LMST04010233

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010233

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28498

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010234

> <Synonyms>
LMST04010234

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010234

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28499

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    5.0000    5.1276    0.0000 O   0  0
    8.6556    8.8027    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010236

> <Synonyms>
LMST04010236

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010236

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28500

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3369    6.9479    0.0000 C   0  0
    5.5575    6.4978    0.0000 C   0  0
    5.5575    5.5979    0.0000 C   0  0  2  0  0  0
    6.3369    5.1478    0.0000 C   0  0
    7.1163    5.5979    0.0000 C   0  0  1  0  0  0
    7.8957    5.1478    0.0000 C   0  0
    8.6752    5.5979    0.0000 C   0  0
    8.6752    6.4978    0.0000 C   0  0  2  0  0  0
    7.8957    6.9479    0.0000 C   0  0
    7.1163    6.4978    0.0000 C   0  0  1  0  0  0
    7.8957    7.8478    0.0000 C   0  0
    8.6752    8.2979    0.0000 C   0  0
    9.4545    7.8478    0.0000 C   0  0  1  0  0  0
    9.4545    6.9479    0.0000 C   0  0  1  0  0  0
   11.0134    6.9479    0.0000 C   0  0
   11.0134    7.8478    0.0000 C   0  0
   10.2340    8.2979    0.0000 C   0  0  2  0  0  0
    9.4545    8.5454    0.0000 C   0  0
    7.1163    7.1280    0.0000 C   0  0
   10.2340    9.0178    0.0000 C   0  0  2  0  0  0
    9.5011    9.2142    0.0000 C   0  0
   10.8575    9.3778    0.0000 C   0  0
   11.4810    9.0178    0.0000 C   0  0
   12.1046    9.3778    0.0000 C   0  0
    5.0000    5.2761    0.0000 O   0  0
    8.6752    8.9709    0.0000 O   0  0
   12.1046   10.0041    0.0000 O   0  0
   12.7280    9.0178    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010237

> <Synonyms>
LMST04010237

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010237

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C

> <MMDid>
28501

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3369    6.9479    0.0000 C   0  0
    5.5575    6.4978    0.0000 C   0  0
    5.5575    5.5979    0.0000 C   0  0  1  0  0  0
    6.3369    5.1478    0.0000 C   0  0
    7.1163    5.5979    0.0000 C   0  0  1  0  0  0
    7.8957    5.1478    0.0000 C   0  0
    8.6752    5.5979    0.0000 C   0  0
    8.6752    6.4978    0.0000 C   0  0  2  0  0  0
    7.8957    6.9479    0.0000 C   0  0
    7.1163    6.4978    0.0000 C   0  0  1  0  0  0
    7.8957    7.8478    0.0000 C   0  0
    8.6752    8.2979    0.0000 C   0  0
    9.4545    7.8478    0.0000 C   0  0  1  0  0  0
    9.4545    6.9479    0.0000 C   0  0  1  0  0  0
   11.0134    6.9479    0.0000 C   0  0
   11.0134    7.8478    0.0000 C   0  0
   10.2340    8.2979    0.0000 C   0  0  2  0  0  0
    9.4545    8.5454    0.0000 C   0  0
    7.1163    7.1280    0.0000 C   0  0
   10.2340    9.0178    0.0000 C   0  0  2  0  0  0
    9.5011    9.2142    0.0000 C   0  0
   10.8575    9.3778    0.0000 C   0  0
   11.4810    9.0178    0.0000 C   0  0
   12.1046    9.3778    0.0000 C   0  0
    5.0000    5.2761    0.0000 O   0  0
    8.6752    8.9709    0.0000 O   0  0
   12.1046   10.0041    0.0000 O   0  0
   12.7280    9.0178    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010238

> <Synonyms>
LMST04010238

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010238

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C

> <MMDid>
28502

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  2  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    9.2300    5.0275    0.0000 O   0  0
    5.0000    5.1274    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010239

> <Synonyms>
LMST04010239

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010239

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28503

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0  1  0  0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    8.6556    8.8027    0.0000 O   0  0
    5.0000    5.1276    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010240

> <Synonyms>
LMST04010240

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010240

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28504

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  2  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    9.2300    5.0275    0.0000 O   0  0
    5.0000    5.1274    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010242

> <Synonyms>
LMST04010242

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010242

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28505

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0  1  0  0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    8.6556    8.8027    0.0000 O   0  0
    5.0000    5.1276    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010243

> <Synonyms>
LMST04010243

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010243

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28506

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0  2  0  0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0  1  0  0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    9.2518    5.0277    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
    5.0000    5.1280    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010244

> <Synonyms>
LMST04010244

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010244

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28507

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3403    6.9529    0.0000 C   0  0  2  0  0  0
    5.5590    6.5017    0.0000 C   0  0
    5.5590    5.5994    0.0000 C   0  0  2  0  0  0
    6.3403    5.1482    0.0000 C   0  0
    7.1217    5.5994    0.0000 C   0  0  1  0  0  0
    7.9031    5.1482    0.0000 C   0  0
    8.6846    5.5994    0.0000 C   0  0  1  0  0  0
    8.6846    6.5017    0.0000 C   0  0  2  0  0  0
    7.9031    6.9529    0.0000 C   0  0  1  0  0  0
    7.1217    6.5017    0.0000 C   0  0  1  0  0  0
    7.9031    7.8551    0.0000 C   0  0
    8.6846    8.3064    0.0000 C   0  0
    9.4659    7.8551    0.0000 C   0  0  1  0  0  0
    9.4659    6.9529    0.0000 C   0  0  1  0  0  0
   11.0288    6.9529    0.0000 C   0  0
   11.0288    7.8551    0.0000 C   0  0
   10.2474    8.3064    0.0000 C   0  0  2  0  0  0
    9.4659    8.5545    0.0000 C   0  0
    7.1217    7.1334    0.0000 C   0  0
   10.2474    9.0282    0.0000 C   0  0  2  0  0  0
    9.5126    9.2250    0.0000 C   0  0
   10.8726    9.3890    0.0000 C   0  0
   11.4977    9.0282    0.0000 C   0  0
   12.1228    9.3890    0.0000 C   0  0
    6.3403    7.7196    0.0000 O   0  0
    5.0000    5.2768    0.0000 O   0  0
    9.2704    5.1760    0.0000 O   0  0
   12.1228   10.0169    0.0000 O   0  0
   12.7478    9.0282    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  1
  3 26  1  6
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010246

> <Synonyms>
LMST04010246

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010246

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28508

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    7.1177    5.0000    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  5 26  1  1
  7 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010247

> <Synonyms>
LMST04010247

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010247

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28509

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3461    6.9613    0.0000 C   0  0
    5.5614    6.5081    0.0000 C   0  0
    5.5614    5.6020    0.0000 C   0  0  2  0  0  0
    6.3461    5.1488    0.0000 C   0  0
    7.1309    5.6020    0.0000 C   0  0  1  0  0  0
    7.9157    5.1488    0.0000 C   0  0
    8.7005    5.6020    0.0000 C   0  0  1  0  0  0
    8.7005    6.5081    0.0000 C   0  0  2  0  0  0
    7.9157    6.9613    0.0000 C   0  0  1  0  0  0
    7.1309    6.5081    0.0000 C   0  0  1  0  0  0
    7.9157    7.8674    0.0000 C   0  0
    8.7005    8.3206    0.0000 C   0  0
    9.4852    7.8674    0.0000 C   0  0  1  0  0  0
    9.4852    6.9613    0.0000 C   0  0  1  0  0  0
   11.0548    6.9613    0.0000 C   0  0
   11.0548    7.8674    0.0000 C   0  0
   10.2701    8.3206    0.0000 C   0  0  2  0  0  0
    9.4852    8.5698    0.0000 C   0  0
    7.1309    7.1426    0.0000 C   0  0
   10.2701    9.0455    0.0000 C   0  0  2  0  0  0
    9.5321    9.2432    0.0000 C   0  0
   10.8979    9.4080    0.0000 C   0  0
   11.5257    9.0455    0.0000 C   0  0
   12.1535    9.4080    0.0000 C   0  0
    5.0000    5.2780    0.0000 O   0  0
    9.2888    5.1767    0.0000 O   0  0
    9.2136    9.7924    0.0000 O   0  0
   12.1535   10.0385    0.0000 O   0  0
   12.7812    9.0455    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 21 27  1  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010248

> <Synonyms>
LMST04010248

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010248

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@H]1C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](CO)CCC(=O)O)[C@@]4(C)CC[C@H]23

> <MMDid>
28510

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    6.9644    0.0000 C   0  0
    5.5623    6.5105    0.0000 C   0  0
    5.5623    5.6030    0.0000 C   0  0  2  0  0  0
    6.3483    5.1491    0.0000 C   0  0
    7.1343    5.6030    0.0000 C   0  0  1  0  0  0
    7.9203    5.1491    0.0000 C   0  0
    8.7064    5.6030    0.0000 C   0  0  1  0  0  0
    8.7064    6.5105    0.0000 C   0  0  2  0  0  0
    7.9203    6.9644    0.0000 C   0  0  1  0  0  0
    7.1343    6.5105    0.0000 C   0  0  1  0  0  0
    7.9203    7.8720    0.0000 C   0  0
    8.7064    8.3259    0.0000 C   0  0
    9.4923    7.8720    0.0000 C   0  0  1  0  0  0
    9.4923    6.9644    0.0000 C   0  0  1  0  0  0
   11.0644    6.9644    0.0000 C   0  0
   11.0644    7.8720    0.0000 C   0  0
   10.2784    8.3259    0.0000 C   0  0  2  0  0  0
    9.4923    8.5755    0.0000 C   0  0
    7.1343    7.1460    0.0000 C   0  0
   10.2784    9.0519    0.0000 C   0  0  2  0  0  0
    9.5393    9.2500    0.0000 C   0  0
   10.9072    9.4150    0.0000 C   0  0
   11.5360    9.0519    0.0000 C   0  0
   12.1649    9.4150    0.0000 C   0  0
    5.0000    5.2784    0.0000 O   0  0
    9.2956    5.1770    0.0000 O   0  0
   10.9072   10.0011    0.0000 O   0  0
   12.1649   10.0465    0.0000 O   0  0
   12.7936    9.0519    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 22 27  1  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010249

> <Synonyms>
LMST04010249

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010249

> <Canonical_Smiles>
C[C@H](C(O)CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28511

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0  2  0  0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0  1  0  0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  2  0  0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 23 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010250

> <Synonyms>
LMST04010250

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010250

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28512

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0  2  0  0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0  1  0  0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  1  0  0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 23 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010251

> <Synonyms>
LMST04010251

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010251

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28513

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3570    7.4085    0.0000 C   0  0
    5.5686    6.9532    0.0000 C   0  0
    5.5686    6.0427    0.0000 C   0  0  2  0  0  0
    6.3570    5.5874    0.0000 C   0  0
    7.1455    6.0427    0.0000 C   0  0  1  0  0  0
    7.9340    5.5874    0.0000 C   0  0  2  0  0  0
    8.7226    6.0427    0.0000 C   0  0  2  0  0  0
    8.7226    6.9532    0.0000 C   0  0  2  0  0  0
    7.9340    7.4085    0.0000 C   0  0  1  0  0  0
    7.1455    6.9532    0.0000 C   0  0  1  0  0  0
    7.9340    8.3189    0.0000 C   0  0
    8.7226    8.7743    0.0000 C   0  0
    9.5110    8.3189    0.0000 C   0  0  1  0  0  0
    9.5110    7.4085    0.0000 C   0  0  1  0  0  0
   11.0881    7.4085    0.0000 C   0  0
   11.0881    8.3189    0.0000 C   0  0
   10.2996    8.7743    0.0000 C   0  0  2  0  0  0
    9.5110    9.0247    0.0000 C   0  0
    7.1455    7.5907    0.0000 C   0  0
   10.2996    9.5026    0.0000 C   0  0  2  0  0  0
    9.5581    9.7013    0.0000 C   0  0
   10.9304    9.8668    0.0000 C   0  0
   11.5612    9.5026    0.0000 C   0  0
   12.1920    9.8668    0.0000 C   0  0
    5.0000    7.4057    0.0000 O   0  0
    5.0045    5.7172    0.0000 O   0  0
    7.9340    5.0000    0.0000 O   0  0
    9.3137    5.6155    0.0000 O   0  0
   12.1920   10.5003    0.0000 O   0  0
   12.8227    9.5026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  0
  3 26  1  6
  6 27  1  6
  7 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010252

> <Synonyms>
LMST04010252

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010252

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)C(O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28514

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3248    6.9302    0.0000 C   0  0
    5.5524    6.4842    0.0000 C   0  0
    5.5524    5.5924    0.0000 C   0  0  2  0  0  0
    6.3248    5.1465    0.0000 C   0  0
    7.0971    5.5924    0.0000 C   0  0  1  0  0  0
    7.8694    5.1465    0.0000 C   0  0
    8.6418    5.5924    0.0000 C   0  0
    8.6418    6.4842    0.0000 C   0  0
    7.8694    6.9302    0.0000 C   0  0
    7.0971    6.4842    0.0000 C   0  0  1  0  0  0
    7.8694    7.8219    0.0000 C   0  0
    8.6418    8.2679    0.0000 C   0  0
    9.4140    7.8219    0.0000 C   0  0  1  0  0  0
    9.4140    6.9302    0.0000 C   0  0  1  0  0  0
   10.9587    6.9302    0.0000 C   0  0
   10.9587    7.8219    0.0000 C   0  0
   10.1864    8.2679    0.0000 C   0  0  2  0  0  0
    9.4140    8.5131    0.0000 C   0  0
    7.0971    7.1086    0.0000 C   0  0
   10.1864    8.9813    0.0000 C   0  0  2  0  0  0
    9.4601    9.1758    0.0000 C   0  0
   10.8042    9.3380    0.0000 C   0  0
   11.4221    8.9813    0.0000 C   0  0
   12.0399    9.3380    0.0000 C   0  0
    5.0000    5.2736    0.0000 O   0  0
    7.1156    8.2571    0.0000 O   0  0
   12.0399    9.9585    0.0000 O   0  0
   12.6576    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010253

> <Synonyms>
LMST04010253

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010253

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28515

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3533    6.9717    0.0000 C   0  0
    5.5643    6.5162    0.0000 C   0  0
    5.5643    5.6052    0.0000 C   0  0  2  0  0  0
    6.3533    5.1496    0.0000 C   0  0
    7.1422    5.6052    0.0000 C   0  0  1  0  0  0
    7.9312    5.1496    0.0000 C   0  0
    8.7202    5.6052    0.0000 C   0  0  2  0  0  0
    8.7202    6.5162    0.0000 C   0  0  2  0  0  0
    7.9312    6.9717    0.0000 C   0  0  1  0  0  0
    7.1422    6.5162    0.0000 C   0  0  1  0  0  0
    7.9312    7.8827    0.0000 C   0  0
    8.7202    8.3383    0.0000 C   0  0  1  0  0  0
    9.5090    7.8827    0.0000 C   0  0  1  0  0  0
    9.5090    6.9717    0.0000 C   0  0  1  0  0  0
   11.0870    6.9717    0.0000 C   0  0
   11.0870    7.8827    0.0000 C   0  0
   10.2981    8.3383    0.0000 C   0  0  2  0  0  0
    9.5090    8.5888    0.0000 C   0  0
    7.1422    7.1540    0.0000 C   0  0
   10.2981    9.0670    0.0000 C   0  0  2  0  0  0
    9.5562    9.2658    0.0000 C   0  0
   10.9292    9.4314    0.0000 C   0  0
   11.5604    9.0670    0.0000 C   0  0  2  0  0  0
   12.1915    9.4314    0.0000 C   0  0
    5.0000    5.2795    0.0000 O   0  0
    9.3116    5.1777    0.0000 O   0  0
    8.7202    9.0196    0.0000 O   0  0
   11.5590    8.4518    0.0000 O   0  0
   12.1915   10.0653    0.0000 O   0  0
   12.8226    9.0670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 23 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010254

> <Synonyms>
LMST04010254

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010254

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28516

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3431    6.9569    0.0000 C   0  0
    5.5601    6.5048    0.0000 C   0  0
    5.5601    5.6007    0.0000 C   0  0  2  0  0  0
    6.3431    5.1485    0.0000 C   0  0
    7.1261    5.6007    0.0000 C   0  0  1  0  0  0
    7.9091    5.1485    0.0000 C   0  0
    8.6923    5.6007    0.0000 C   0  0
    8.6923    6.5048    0.0000 C   0  0  2  0  0  0
    7.9091    6.9569    0.0000 C   0  0  1  0  0  0
    7.1261    6.5048    0.0000 C   0  0  1  0  0  0
    7.9091    7.8610    0.0000 C   0  0
    8.6923    8.3132    0.0000 C   0  0
    9.4752    7.8610    0.0000 C   0  0  1  0  0  0
    9.4752    6.9569    0.0000 C   0  0  1  0  0  0
   11.0413    6.9569    0.0000 C   0  0
   11.0413    7.8610    0.0000 C   0  0
   10.2583    8.3132    0.0000 C   0  0  2  0  0  0
    9.4752    8.5619    0.0000 C   0  0
    7.1261    7.1379    0.0000 C   0  0
   10.2583    9.0365    0.0000 C   0  0  2  0  0  0
    9.5220    9.2337    0.0000 C   0  0
   10.8847    9.3981    0.0000 C   0  0
   11.5111    9.0365    0.0000 C   0  0
   12.1375    9.3981    0.0000 C   0  0
    5.0000    5.2774    0.0000 O   0  0
    6.7974    7.6431    0.0000 O   0  0
   12.1375   10.0273    0.0000 O   0  0
   12.7638    9.0365    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 19 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010255

> <Synonyms>
LMST04010255

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010255

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C

> <MMDid>
28517

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3474    6.9632    0.0000 C   0  0
    5.5619    6.5096    0.0000 C   0  0
    5.5619    5.6026    0.0000 C   0  0  2  0  0  0
    6.3474    5.1490    0.0000 C   0  0
    7.1330    5.6026    0.0000 C   0  0  1  0  0  0
    7.9185    5.1490    0.0000 C   0  0
    8.7042    5.6026    0.0000 C   0  0  2  0  0  0
    8.7042    6.5096    0.0000 C   0  0  2  0  0  0
    7.9185    6.9632    0.0000 C   0  0  1  0  0  0
    7.1330    6.5096    0.0000 C   0  0  1  0  0  0
    7.9185    7.8703    0.0000 C   0  0
    8.7042    8.3239    0.0000 C   0  0
    9.4896    7.8703    0.0000 C   0  0  1  0  0  0
    9.4896    6.9632    0.0000 C   0  0  1  0  0  0
   11.0608    6.9632    0.0000 C   0  0
   11.0608    7.8703    0.0000 C   0  0
   10.2752    8.3239    0.0000 C   0  0  2  0  0  0
    9.4896    8.5733    0.0000 C   0  0
    7.1330    7.1448    0.0000 C   0  0
   10.2752    9.0495    0.0000 C   0  0  2  0  0  0
    9.5365    9.2474    0.0000 C   0  0
   10.9037    9.4123    0.0000 C   0  0
   11.5321    9.0495    0.0000 C   0  0
   12.1605    9.4123    0.0000 C   0  0
    5.0000    5.2783    0.0000 O   0  0
    9.2930    5.1769    0.0000 O   0  0
    6.8032    7.6516    0.0000 O   0  0
   12.1605   10.0435    0.0000 O   0  0
   12.7888    9.0495    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 19 27  1  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010256

> <Synonyms>
LMST04010256

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010256

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C

> <MMDid>
28518

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3495    6.9663    0.0000 C   0  0
    5.5628    6.5119    0.0000 C   0  0
    5.5628    5.6035    0.0000 C   0  0  2  0  0  0
    6.3495    5.1492    0.0000 C   0  0
    7.1363    5.6035    0.0000 C   0  0  1  0  0  0
    7.9230    5.1492    0.0000 C   0  0
    8.7099    5.6035    0.0000 C   0  0
    8.7099    6.5119    0.0000 C   0  0  2  0  0  0
    7.9230    6.9663    0.0000 C   0  0  1  0  0  0
    7.1363    6.5119    0.0000 C   0  0  1  0  0  0
    7.9230    7.8747    0.0000 C   0  0
    8.7099    8.3290    0.0000 C   0  0  1  0  0  0
    9.4965    7.8747    0.0000 C   0  0  1  0  0  0
    9.4965    6.9663    0.0000 C   0  0  1  0  0  0
   11.0701    6.9663    0.0000 C   0  0
   11.0701    7.8747    0.0000 C   0  0
   10.2834    8.3290    0.0000 C   0  0  2  0  0  0
    9.4965    8.5788    0.0000 C   0  0
    7.1363    7.1481    0.0000 C   0  0
   10.2834    9.0557    0.0000 C   0  0  2  0  0  0
    9.5435    9.2539    0.0000 C   0  0
   10.9128    9.4191    0.0000 C   0  0
   11.5422    9.0557    0.0000 C   0  0
   12.1716    9.4191    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
    8.7099    9.0084    0.0000 O   0  0
    6.8059    7.6557    0.0000 O   0  0
   12.1716   10.0513    0.0000 O   0  0
   12.8009    9.0557    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 19 27  1  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010257

> <Synonyms>
LMST04010257

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010257

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28519

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3359    6.9464    0.0000 C   0  0  1  0  0  0
    5.5571    6.4966    0.0000 C   0  0
    5.5571    5.5974    0.0000 C   0  0
    6.3359    5.1477    0.0000 C   0  0
    7.1147    5.5974    0.0000 C   0  0  1  0  0  0
    7.8935    5.1477    0.0000 C   0  0
    8.6723    5.5974    0.0000 C   0  0
    8.6723    6.4966    0.0000 C   0  0  2  0  0  0
    7.8935    6.9464    0.0000 C   0  0  1  0  0  0
    7.1147    6.4966    0.0000 C   0  0  1  0  0  0
    7.8935    7.8456    0.0000 C   0  0
    8.6723    8.2953    0.0000 C   0  0
    9.4510    7.8456    0.0000 C   0  0  1  0  0  0
    9.4510    6.9464    0.0000 C   0  0  1  0  0  0
   11.0087    6.9464    0.0000 C   0  0
   11.0087    7.8456    0.0000 C   0  0
   10.2299    8.2953    0.0000 C   0  0  2  0  0  0
    9.4510    8.5426    0.0000 C   0  0
    7.1147    7.1263    0.0000 C   0  0
   10.2299    9.0147    0.0000 C   0  0  2  0  0  0
    9.4976    9.2109    0.0000 C   0  0
   10.8530    9.3744    0.0000 C   0  0
   11.4760    9.0147    0.0000 C   0  0
   12.0990    9.3744    0.0000 C   0  0
    6.3359    7.7106    0.0000 O   0  0
    5.0000    5.2759    0.0000 O   0  0
   12.0990   10.0002    0.0000 O   0  0
   12.7219    9.0147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010258

> <Synonyms>
LMST04010258

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010258

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28520

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3403    6.9529    0.0000 C   0  0
    5.5590    6.5017    0.0000 C   0  0
    5.5590    5.5994    0.0000 C   0  0
    6.3403    5.1482    0.0000 C   0  0
    7.1217    5.5994    0.0000 C   0  0  1  0  0  0
    7.9031    5.1482    0.0000 C   0  0
    8.6846    5.5994    0.0000 C   0  0
    8.6846    6.5017    0.0000 C   0  0  2  0  0  0
    7.9031    6.9529    0.0000 C   0  0  1  0  0  0
    7.1217    6.5017    0.0000 C   0  0  1  0  0  0
    7.9031    7.8551    0.0000 C   0  0
    8.6846    8.3064    0.0000 C   0  0
    9.4659    7.8551    0.0000 C   0  0  1  0  0  0
    9.4659    6.9529    0.0000 C   0  0  1  0  0  0
   11.0288    6.9529    0.0000 C   0  0
   11.0288    7.8551    0.0000 C   0  0
   10.2474    8.3064    0.0000 C   0  0  2  0  0  0
    9.4659    8.5545    0.0000 C   0  0
    7.1217    7.1334    0.0000 C   0  0
   10.2474    9.0282    0.0000 C   0  0  2  0  0  0
    9.5126    9.2250    0.0000 C   0  0
   10.8726    9.3890    0.0000 C   0  0
   11.4977    9.0282    0.0000 C   0  0
   12.1228    9.3890    0.0000 C   0  0
    6.3403    7.7196    0.0000 O   0  0
    5.0000    5.2768    0.0000 O   0  0
    9.2704    5.1760    0.0000 O   0  0
   12.1228   10.0169    0.0000 O   0  0
   12.7478    9.0282    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  2  0
  3 26  2  0
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010259

> <Synonyms>
LMST04010259

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010259

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@]4(C)[C@@H](CC(=O)CC4=O)CC3=O

> <MMDid>
28521

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3461    6.9612    0.0000 C   0  0
    5.5613    6.5081    0.0000 C   0  0
    5.5613    5.6020    0.0000 C   0  0
    6.3461    5.1488    0.0000 C   0  0
    7.1308    5.6020    0.0000 C   0  0  1  0  0  0
    7.9155    5.1488    0.0000 C   0  0
    8.7004    5.6020    0.0000 C   0  0
    8.7004    6.5081    0.0000 C   0  0  2  0  0  0
    7.9155    6.9612    0.0000 C   0  0  1  0  0  0
    7.1308    6.5081    0.0000 C   0  0  1  0  0  0
    7.9155    7.8673    0.0000 C   0  0
    8.7004    8.3205    0.0000 C   0  0
    9.4850    7.8673    0.0000 C   0  0  1  0  0  0
    9.4850    6.9612    0.0000 C   0  0  1  0  0  0
   11.0545    6.9612    0.0000 C   0  0
   11.0545    7.8673    0.0000 C   0  0
   10.2698    8.3205    0.0000 C   0  0  2  0  0  0
    9.4850    8.5697    0.0000 C   0  0
    7.1308    7.1425    0.0000 C   0  0
   10.2698    9.0453    0.0000 C   0  0  2  0  0  0
    9.5319    9.2430    0.0000 C   0  0
   10.8976    9.4078    0.0000 C   0  0
   11.5254    9.0453    0.0000 C   0  0
   12.1532    9.4078    0.0000 C   0  0
    5.0000    5.2780    0.0000 O   0  0
    8.7004    8.9981    0.0000 O   0  0
   11.5904    6.5352    0.0000 O   0  0
   12.1532   10.0383    0.0000 O   0  0
   12.7808    9.0453    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 15 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010260

> <Synonyms>
LMST04010260

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010260

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28522

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3533    6.9717    0.0000 C   0  0
    5.5643    6.5162    0.0000 C   0  0
    5.5643    5.6052    0.0000 C   0  0  2  0  0  0
    6.3533    5.1496    0.0000 C   0  0
    7.1422    5.6052    0.0000 C   0  0  1  0  0  0
    7.9312    5.1496    0.0000 C   0  0
    8.7202    5.6052    0.0000 C   0  0  2  0  0  0
    8.7202    6.5162    0.0000 C   0  0  2  0  0  0
    7.9312    6.9717    0.0000 C   0  0  1  0  0  0
    7.1422    6.5162    0.0000 C   0  0  1  0  0  0
    7.9312    7.8827    0.0000 C   0  0
    8.7202    8.3383    0.0000 C   0  0  1  0  0  0
    9.5090    7.8827    0.0000 C   0  0  1  0  0  0
    9.5090    6.9717    0.0000 C   0  0  1  0  0  0
   11.0870    6.9717    0.0000 C   0  0
   11.0870    7.8827    0.0000 C   0  0
   10.2981    8.3383    0.0000 C   0  0  2  0  0  0
    9.5090    8.5888    0.0000 C   0  0
    7.1422    7.1540    0.0000 C   0  0
   10.2981    9.0670    0.0000 C   0  0  2  0  0  0
    9.5562    9.2658    0.0000 C   0  0
   10.9292    9.4314    0.0000 C   0  0
   11.5604    9.0670    0.0000 C   0  0  1  0  0  0
   12.1915    9.4314    0.0000 C   0  0
    5.0000    5.2795    0.0000 O   0  0
    9.3116    5.1777    0.0000 O   0  0
    8.7202    9.0196    0.0000 O   0  0
   11.5590    8.4518    0.0000 O   0  0
   12.1915   10.0653    0.0000 O   0  0
   12.8226    9.0670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 23 28  1  1
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010261

> <Synonyms>
LMST04010261

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010261

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28523

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  2  0  0  0
    7.9337    5.5883    0.0000 C   0  0
    8.7234    6.0442    0.0000 C   0  0  1  0  0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  1  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 12 27  1  6
  6 28  2  0
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010262

> <Synonyms>
LMST04010262

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010262

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28524

> <Molecular_Formula>
C24H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.26684

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  1  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010263

> <Synonyms>
LMST04010263

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010263

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28525

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7659    6.7690    0.0000 C   0  0
    5.0000    6.3267    0.0000 C   0  0
    5.0000    5.4423    0.0000 C   0  0
    5.7659    5.0000    0.0000 C   0  0
    6.5319    5.4423    0.0000 C   0  0
    7.2978    5.0000    0.0000 C   0  0
    8.0639    5.4423    0.0000 C   0  0
    8.0639    6.3267    0.0000 C   0  0  2  0  0  0
    7.2978    6.7690    0.0000 C   0  0  1  0  0  0
    6.5319    6.3267    0.0000 C   0  0  1  0  0  0
    7.2978    7.6534    0.0000 C   0  0
    8.0639    8.0957    0.0000 C   0  0
    8.8297    7.6534    0.0000 C   0  0  1  0  0  0
    8.8297    6.7690    0.0000 C   0  0  1  0  0  0
   10.3618    6.7690    0.0000 C   0  0
   10.3618    7.6534    0.0000 C   0  0
    9.5958    8.0957    0.0000 C   0  0  2  0  0  0
    8.8297    8.3390    0.0000 C   0  0
    6.5319    6.9460    0.0000 C   0  0
    9.5958    8.8033    0.0000 C   0  0  2  0  0  0
    8.8755    8.9962    0.0000 C   0  0
   10.2086    9.1570    0.0000 C   0  0
   10.8213    8.8033    0.0000 C   0  0
   11.4341    9.1570    0.0000 C   0  0
   11.4341    9.7725    0.0000 O   0  0
   12.0467    8.8033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010264

> <Synonyms>
LMST04010264

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010264

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28526

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7659    6.7690    0.0000 C   0  0
    5.0000    6.3267    0.0000 C   0  0
    5.0000    5.4423    0.0000 C   0  0
    5.7659    5.0000    0.0000 C   0  0
    6.5319    5.4423    0.0000 C   0  0
    7.2978    5.0000    0.0000 C   0  0
    8.0639    5.4423    0.0000 C   0  0
    8.0639    6.3267    0.0000 C   0  0  2  0  0  0
    7.2978    6.7690    0.0000 C   0  0  1  0  0  0
    6.5319    6.3267    0.0000 C   0  0  1  0  0  0
    7.2978    7.6534    0.0000 C   0  0
    8.0639    8.0957    0.0000 C   0  0
    8.8297    7.6534    0.0000 C   0  0  1  0  0  0
    8.8297    6.7690    0.0000 C   0  0  1  0  0  0
   10.3618    6.7690    0.0000 C   0  0
   10.3618    7.6534    0.0000 C   0  0
    9.5958    8.0957    0.0000 C   0  0  2  0  0  0
    8.8297    8.3390    0.0000 C   0  0
    6.5319    6.9460    0.0000 C   0  0
    9.5958    8.8033    0.0000 C   0  0  2  0  0  0
    8.8755    8.9962    0.0000 C   0  0
   10.2086    9.1570    0.0000 C   0  0
   10.8213    8.8033    0.0000 C   0  0
   11.4341    9.1570    0.0000 C   0  0
   11.4341    9.7725    0.0000 O   0  0
   12.0467    8.8033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010265

> <Synonyms>
LMST04010265

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010265

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28527

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  1  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010266

> <Synonyms>
LMST04010266

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010266

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28528

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7705    6.9256    0.0000 C   0  0
    5.0000    6.4806    0.0000 C   0  0
    5.0000    5.5910    0.0000 C   0  0
    5.7705    5.1461    0.0000 C   0  0
    6.5409    5.5910    0.0000 C   0  0  1  0  0  0
    7.3114    5.1461    0.0000 C   0  0
    8.0820    5.5910    0.0000 C   0  0
    8.0820    6.4806    0.0000 C   0  0
    7.3114    6.9256    0.0000 C   0  0  1  0  0  0
    6.5409    6.4806    0.0000 C   0  0  1  0  0  0
    7.3114    7.8152    0.0000 C   0  0
    8.0820    8.2601    0.0000 C   0  0
    8.8523    7.8152    0.0000 C   0  0  1  0  0  0
    8.8523    6.9256    0.0000 C   0  0  1  0  0  0
   10.3933    6.9256    0.0000 C   0  0
   10.3933    7.8152    0.0000 C   0  0
    9.6229    8.2601    0.0000 C   0  0  2  0  0  0
    8.8523    8.5048    0.0000 C   0  0
    6.5409    7.1036    0.0000 C   0  0
    9.6229    8.9718    0.0000 C   0  0  2  0  0  0
    8.8984    9.1659    0.0000 C   0  0
   10.2393    9.3276    0.0000 C   0  0
   10.8556    8.9718    0.0000 C   0  0
   11.4720    9.3276    0.0000 C   0  0
   11.4720    9.9467    0.0000 O   0  0
   12.0883    8.9718    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010267

> <Synonyms>
LMST04010267

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010267

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28529

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7683    6.9202    0.0000 C   0  0
    5.0000    6.4765    0.0000 C   0  0
    5.0000    5.5894    0.0000 C   0  0
    5.7683    5.1457    0.0000 C   0  0
    6.5366    5.5894    0.0000 C   0  0  1  0  0  0
    7.3049    5.1457    0.0000 C   0  0
    8.0733    5.5894    0.0000 C   0  0
    8.0733    6.4765    0.0000 C   0  0
    7.3049    6.9202    0.0000 C   0  0
    6.5366    6.4765    0.0000 C   0  0  1  0  0  0
    7.3049    7.8073    0.0000 C   0  0
    8.0733    8.2510    0.0000 C   0  0
    8.8415    7.8073    0.0000 C   0  0  1  0  0  0
    8.8415    6.9202    0.0000 C   0  0  1  0  0  0
   10.3782    6.9202    0.0000 C   0  0
   10.3782    7.8073    0.0000 C   0  0
    9.6099    8.2510    0.0000 C   0  0  2  0  0  0
    8.8415    8.4949    0.0000 C   0  0
    6.5366    7.0977    0.0000 C   0  0
    9.6099    8.9607    0.0000 C   0  0  2  0  0  0
    8.8874    9.1542    0.0000 C   0  0
   10.2246    9.3155    0.0000 C   0  0
   10.8392    8.9607    0.0000 C   0  0
   11.4538    9.3155    0.0000 C   0  0
   11.4538    9.9328    0.0000 O   0  0
   12.0684    8.9607    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010268

> <Synonyms>
LMST04010268

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010268

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CCCC[C@H]4CC3

> <MMDid>
28530

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7667    6.9161    0.0000 C   0  0
    5.0000    6.4734    0.0000 C   0  0
    5.0000    5.5881    0.0000 C   0  0
    5.7667    5.1454    0.0000 C   0  0
    6.5333    5.5881    0.0000 C   0  0  1  0  0  0
    7.3000    5.1454    0.0000 C   0  0
    8.0668    5.5881    0.0000 C   0  0
    8.0668    6.4734    0.0000 C   0  0
    7.3000    6.9161    0.0000 C   0  0  1  0  0  0
    6.5333    6.4734    0.0000 C   0  0  1  0  0  0
    7.3000    7.8013    0.0000 C   0  0
    8.0668    8.2441    0.0000 C   0  0
    8.8334    7.8013    0.0000 C   0  0  1  0  0  0
    8.8334    6.9161    0.0000 C   0  0
   10.3668    6.9161    0.0000 C   0  0
   10.3668    7.8013    0.0000 C   0  0
    9.6001    8.2441    0.0000 C   0  0  2  0  0  0
    8.8334    8.4875    0.0000 C   0  0
    6.5333    7.0932    0.0000 C   0  0
    9.6001    8.9522    0.0000 C   0  0  2  0  0  0
    8.8792    9.1454    0.0000 C   0  0
   10.2135    9.3063    0.0000 C   0  0
   10.8268    8.9522    0.0000 C   0  0
   11.4401    9.3063    0.0000 C   0  0
   11.4401    9.9224    0.0000 O   0  0
   12.0534    8.9522    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010269

> <Synonyms>
LMST04010269

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010269

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28531

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  2  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010270

> <Synonyms>
LMST04010270

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010270

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCCC[C@@H]4CC3=O

> <MMDid>
28532

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3407    7.3874    0.0000 C   0  0
    5.5591    6.9361    0.0000 C   0  0
    5.5591    6.0336    0.0000 C   0  0
    6.3407    5.5823    0.0000 C   0  0
    7.1222    6.0336    0.0000 C   0  0
    7.9038    5.5823    0.0000 C   0  0  1  0  0  0
    8.6855    6.0336    0.0000 C   0  0
    8.6855    6.9361    0.0000 C   0  0  2  0  0  0
    7.9038    7.3874    0.0000 C   0  0  1  0  0  0
    7.1222    6.9361    0.0000 C   0  0  1  0  0  0
    7.9038    8.2898    0.0000 C   0  0
    8.6855    8.7412    0.0000 C   0  0  1  0  0  0
    9.4670    8.2898    0.0000 C   0  0  1  0  0  0
    9.4670    7.3874    0.0000 C   0  0  1  0  0  0
   11.0302    7.3874    0.0000 C   0  0
   11.0302    8.2898    0.0000 C   0  0
   10.2486    8.7412    0.0000 C   0  0  2  0  0  0
    9.4670    8.9894    0.0000 C   0  0
    7.1222    7.5680    0.0000 C   0  0
   10.2486    9.4631    0.0000 C   0  0  2  0  0  0
    9.5137    9.6600    0.0000 C   0  0
   10.8739    9.8241    0.0000 C   0  0
   11.4992    9.4631    0.0000 C   0  0
   12.1244    9.8241    0.0000 C   0  0
    7.9038    5.0000    0.0000 O   0  0
    8.6855    9.4161    0.0000 O   0  0
    5.0000    5.7109    0.0000 O   0  0
   12.1244   10.4521    0.0000 O   0  0
   12.7496    9.4631    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010271

> <Synonyms>
LMST04010271

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010271

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28533

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  1  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
    5.0000    5.7161    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010272

> <Synonyms>
LMST04010272

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010272

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28534

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  2  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
    5.0000    5.7161    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010273

> <Synonyms>
LMST04010273

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010273

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28535

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3544    7.4119    0.0000 C   0  0
    5.5648    6.9560    0.0000 C   0  0
    5.5648    6.0442    0.0000 C   0  0  2  0  0  0
    6.3544    5.5883    0.0000 C   0  0
    7.1441    6.0442    0.0000 C   0  0  1  0  0  0
    7.9337    5.5883    0.0000 C   0  0  2  0  0  0
    8.7234    6.0442    0.0000 C   0  0
    8.7234    6.9560    0.0000 C   0  0  2  0  0  0
    7.9337    7.4119    0.0000 C   0  0  1  0  0  0
    7.1441    6.9560    0.0000 C   0  0  1  0  0  0
    7.9337    8.3237    0.0000 C   0  0
    8.7234    8.7796    0.0000 C   0  0  1  0  0  0
    9.5129    8.3237    0.0000 C   0  0  1  0  0  0
    9.5129    7.4119    0.0000 C   0  0  1  0  0  0
   11.0922    7.4119    0.0000 C   0  0
   11.0922    8.3237    0.0000 C   0  0
   10.3026    8.7796    0.0000 C   0  0  2  0  0  0
    9.5129    9.0304    0.0000 C   0  0
    7.1441    7.5944    0.0000 C   0  0
   10.3026    9.5090    0.0000 C   0  0  2  0  0  0
    9.5601    9.7080    0.0000 C   0  0
   10.9343    9.8737    0.0000 C   0  0
   11.5660    9.5090    0.0000 C   0  0
   12.1977    9.8737    0.0000 C   0  0
    5.0000    5.7182    0.0000 O   0  0
    7.9337    5.0000    0.0000 O   0  0
    8.7234    9.4615    0.0000 O   0  0
    9.3153    5.6163    0.0000 O   0  0
   12.1977   10.5082    0.0000 O   0  0
   12.8293    9.5090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
 12 27  1  6
  7 28  2  0
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010274

> <Synonyms>
LMST04010274

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010274

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4[C@@H](O)C3=O

> <MMDid>
28536

> <Molecular_Formula>
C24H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.26684

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010275

> <Synonyms>
LMST04010275

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010275

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28537

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3403    6.9529    0.0000 C   0  0
    5.5590    6.5017    0.0000 C   0  0
    5.5590    5.5994    0.0000 C   0  0  2  0  0  0
    6.3403    5.1482    0.0000 C   0  0
    7.1217    5.5994    0.0000 C   0  0  1  0  0  0
    7.9031    5.1482    0.0000 C   0  0
    8.6846    5.5994    0.0000 C   0  0
    8.6846    6.5017    0.0000 C   0  0  2  0  0  0
    7.9031    6.9529    0.0000 C   0  0  1  0  0  0
    7.1217    6.5017    0.0000 C   0  0  1  0  0  0
    7.9031    7.8551    0.0000 C   0  0
    8.6846    8.3064    0.0000 C   0  0
    9.4659    7.8551    0.0000 C   0  0  1  0  0  0
    9.4659    6.9529    0.0000 C   0  0  1  0  0  0
   11.0288    6.9529    0.0000 C   0  0
   11.0288    7.8551    0.0000 C   0  0
   10.2474    8.3064    0.0000 C   0  0  2  0  0  0
    9.4659    8.5545    0.0000 C   0  0
    7.1217    7.1334    0.0000 C   0  0
   10.2474    9.0282    0.0000 C   0  0  2  0  0  0
    9.5126    9.2250    0.0000 C   0  0
   10.8726    9.3890    0.0000 C   0  0
   11.4977    9.0282    0.0000 C   0  0
   12.1228    9.3890    0.0000 C   0  0
    5.0000    5.2768    0.0000 O   0  0
    6.3403    7.7196    0.0000 O   0  0
    9.2704    5.1760    0.0000 O   0  0
   12.1228   10.0169    0.0000 O   0  0
   12.7478    9.0282    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  1 26  2  0
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010276

> <Synonyms>
LMST04010276

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010276

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@]4(C)[C@@H](C[C@H](O)CC4=O)CC3=O

> <MMDid>
28538

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7768    6.9415    0.0000 C   0  0
    5.0000    6.4929    0.0000 C   0  0
    5.0000    5.5959    0.0000 C   0  0
    5.7768    5.1473    0.0000 C   0  0
    6.5536    5.5959    0.0000 C   0  0  1  0  0  0
    7.3305    5.1473    0.0000 C   0  0
    8.1074    5.5959    0.0000 C   0  0
    8.1074    6.4929    0.0000 C   0  0  2  0  0  0
    7.3305    6.9415    0.0000 C   0  0  1  0  0  0
    6.5536    6.4929    0.0000 C   0  0  1  0  0  0
    7.3305    7.8384    0.0000 C   0  0
    8.1074    8.2870    0.0000 C   0  0
    8.8841    7.8384    0.0000 C   0  0  1  0  0  0
    8.8841    6.9415    0.0000 C   0  0  1  0  0  0
   10.4379    6.9415    0.0000 C   0  0
   10.4379    7.8384    0.0000 C   0  0
    9.6611    8.2870    0.0000 C   0  0  2  0  0  0
    8.8841    8.5337    0.0000 C   0  0
    6.5536    7.1210    0.0000 C   0  0
    9.6611    9.0046    0.0000 C   0  0  2  0  0  0
    8.9305    9.2003    0.0000 C   0  0
   10.2825    9.3634    0.0000 C   0  0
   10.9040    9.0046    0.0000 C   0  0
   11.5254    9.3634    0.0000 C   0  0
    5.7768    7.7037    0.0000 O   0  0
    8.6897    5.1749    0.0000 O   0  0
   11.5254    9.9876    0.0000 O   0  0
   12.1468    9.0046    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  2  0
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010277

> <Synonyms>
LMST04010277

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010277

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@]4(C)[C@@H](CC=CC4=O)CC3=O

> <MMDid>
28539

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7752    6.9374    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5947    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5504    5.5947    0.0000 C   0  0  1  0  0  0
    7.3256    5.1470    0.0000 C   0  0
    8.1009    5.5947    0.0000 C   0  0  2  0  0  0
    8.1009    6.4897    0.0000 C   0  0  2  0  0  0
    7.3256    6.9374    0.0000 C   0  0  1  0  0  0
    6.5504    6.4897    0.0000 C   0  0  1  0  0  0
    7.3256    7.8324    0.0000 C   0  0
    8.1009    8.2801    0.0000 C   0  0
    8.8759    7.8324    0.0000 C   0  0  1  0  0  0
    8.8759    6.9374    0.0000 C   0  0  1  0  0  0
   10.4264    6.9374    0.0000 C   0  0
   10.4264    7.8324    0.0000 C   0  0
    9.6512    8.2801    0.0000 C   0  0  2  0  0  0
    8.8759    8.5263    0.0000 C   0  0
    6.5504    7.1165    0.0000 C   0  0
    9.6512    8.9961    0.0000 C   0  0  2  0  0  0
    8.9223    9.1914    0.0000 C   0  0
   10.2714    9.3542    0.0000 C   0  0
   10.8915    8.9961    0.0000 C   0  0
   11.5117    9.3542    0.0000 C   0  0
    8.6819    5.1746    0.0000 O   0  0
   11.5117    9.9770    0.0000 O   0  0
   12.1317    8.9961    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010278

> <Synonyms>
LMST04010278

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010278

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28540

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0  2  0  0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  2  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    5.0000    5.1274    0.0000 O   0  0
    9.2300    5.0275    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010279

> <Synonyms>
LMST04010279

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010279

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28541

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0  2  0  0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  1  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    5.0000    5.1274    0.0000 O   0  0
    9.2300    5.0275    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010280

> <Synonyms>
LMST04010280

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010280

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28542

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    5.0000    5.1276    0.0000 O   0  0
    8.6556    8.8027    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010281

> <Synonyms>
LMST04010281

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010281

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28543

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0  1  0  0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    9.2300    5.0275    0.0000 O   0  0
    5.0000    5.1274    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  1
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010282

> <Synonyms>
LMST04010282

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010282

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28544

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3339    7.3754    0.0000 C   0  0
    5.5563    6.9263    0.0000 C   0  0
    5.5563    6.0284    0.0000 C   0  0
    6.3339    5.5793    0.0000 C   0  0
    7.1116    6.0284    0.0000 C   0  0
    7.8892    5.5793    0.0000 C   0  0  2  0  0  0
    8.6670    6.0284    0.0000 C   0  0
    8.6670    6.9263    0.0000 C   0  0  2  0  0  0
    7.8892    7.3754    0.0000 C   0  0  1  0  0  0
    7.1116    6.9263    0.0000 C   0  0  1  0  0  0
    7.8892    8.2733    0.0000 C   0  0
    8.6670    8.7224    0.0000 C   0  0
    9.4445    8.2733    0.0000 C   0  0  1  0  0  0
    9.4445    7.3754    0.0000 C   0  0  1  0  0  0
   10.9999    7.3754    0.0000 C   0  0
   10.9999    8.2733    0.0000 C   0  0
   10.2223    8.7224    0.0000 C   0  0  2  0  0  0
    9.4445    8.9693    0.0000 C   0  0
    7.1116    7.5551    0.0000 C   0  0
   10.2223    9.4407    0.0000 C   0  0  2  0  0  0
    9.4910    9.6366    0.0000 C   0  0
   10.8444    9.7999    0.0000 C   0  0
   11.4665    9.4407    0.0000 C   0  0
   12.0886    9.7999    0.0000 C   0  0
    7.8892    5.0000    0.0000 O   0  0
    5.0000    5.7073    0.0000 O   0  0
   12.0886   10.4247    0.0000 O   0  0
   12.7106    9.4407    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010283

> <Synonyms>
LMST04010283

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010283

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28545

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  2  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010284

> <Synonyms>
LMST04010284

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010284

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28546

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3492    6.9658    0.0000 C   0  0
    5.5626    6.5116    0.0000 C   0  0
    5.5626    5.6034    0.0000 C   0  0  2  0  0  0
    6.3492    5.1492    0.0000 C   0  0
    7.1357    5.6034    0.0000 C   0  0  1  0  0  0
    7.9223    5.1492    0.0000 C   0  0
    8.7089    5.6034    0.0000 C   0  0
    8.7089    6.5116    0.0000 C   0  0  2  0  0  0
    7.9223    6.9658    0.0000 C   0  0  1  0  0  0
    7.1357    6.5116    0.0000 C   0  0  1  0  0  0
    7.9223    7.8740    0.0000 C   0  0
    8.7089    8.3282    0.0000 C   0  0  1  0  0  0
    9.4954    7.8740    0.0000 C   0  0  1  0  0  0
    9.4954    6.9658    0.0000 C   0  0  1  0  0  0
   11.0686    6.9658    0.0000 C   0  0
   11.0686    7.8740    0.0000 C   0  0
   10.2820    8.3282    0.0000 C   0  0  2  0  0  0
    9.4954    8.5779    0.0000 C   0  0
    7.1357    7.1475    0.0000 C   0  0
   10.2820    9.0547    0.0000 C   0  0  2  0  0  0
    9.5424    9.2529    0.0000 C   0  0
   10.9113    9.4180    0.0000 C   0  0
   11.5405    9.0547    0.0000 C   0  0  1  0  0  0
   12.1698    9.4180    0.0000 C   0  0
    5.0000    5.2786    0.0000 O   0  0
    8.7089    9.0074    0.0000 O   0  0
   11.5391    8.4413    0.0000 O   0  0
   12.1698   10.0500    0.0000 O   0  0
   12.7989    9.0547    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 23 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010285

> <Synonyms>
LMST04010285

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010285

> <Canonical_Smiles>
C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28547

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  1  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010286

> <Synonyms>
LMST04010286

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010286

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28548

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3303    6.9382    0.0000 C   0  0
    5.5548    6.4904    0.0000 C   0  0
    5.5548    5.5949    0.0000 C   0  0  1  0  0  0
    6.3303    5.1471    0.0000 C   0  0
    7.1058    5.5949    0.0000 C   0  0  2  0  0  0
    7.8813    5.1471    0.0000 C   0  0
    8.6570    5.5949    0.0000 C   0  0
    8.6570    6.4904    0.0000 C   0  0
    7.8813    6.9382    0.0000 C   0  0  1  0  0  0
    7.1058    6.4904    0.0000 C   0  0  1  0  0  0
    7.8813    7.8337    0.0000 C   0  0
    8.6570    8.2815    0.0000 C   0  0
    9.4324    7.8337    0.0000 C   0  0  1  0  0  0
    9.4324    6.9382    0.0000 C   0  0  1  0  0  0
   10.9836    6.9382    0.0000 C   0  0
   10.9836    7.8337    0.0000 C   0  0
   10.2080    8.2815    0.0000 C   0  0  2  0  0  0
    9.4324    8.5278    0.0000 C   0  0
    7.1058    7.1174    0.0000 C   0  0
   10.2080    8.9979    0.0000 C   0  0  2  0  0  0
    9.4788    9.1933    0.0000 C   0  0
   10.8285    9.3561    0.0000 C   0  0
   11.4489    8.9979    0.0000 C   0  0
   12.0693    9.3561    0.0000 C   0  0
    5.0000    5.2747    0.0000 O   0  0
   12.0693    9.9792    0.0000 O   0  0
   12.6896    8.9979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010287

> <Synonyms>
LMST04010287

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010287

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28549

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  2  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0  2  0  0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010288

> <Synonyms>
LMST04010288

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010288

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
28550

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7711    6.9272    0.0000 C   0  0
    5.0000    6.4819    0.0000 C   0  0
    5.0000    5.5915    0.0000 C   0  0
    5.7711    5.1462    0.0000 C   0  0
    6.5422    5.5915    0.0000 C   0  0  1  0  0  0
    7.3134    5.1462    0.0000 C   0  0
    8.0846    5.5915    0.0000 C   0  0
    8.0846    6.4819    0.0000 C   0  0  2  0  0  0
    7.3134    6.9272    0.0000 C   0  0  1  0  0  0
    6.5422    6.4819    0.0000 C   0  0  1  0  0  0
    7.3134    7.8176    0.0000 C   0  0
    8.0846    8.2629    0.0000 C   0  0
    8.8556    7.8176    0.0000 C   0  0  1  0  0  0
    8.8556    6.9272    0.0000 C   0  0  1  0  0  0
   10.3980    6.9272    0.0000 C   0  0
   10.3980    7.8176    0.0000 C   0  0
    9.6268    8.2629    0.0000 C   0  0  2  0  0  0
    8.8556    8.5078    0.0000 C   0  0
    6.5422    7.1054    0.0000 C   0  0
    9.6268    8.9752    0.0000 C   0  0  2  0  0  0
    8.9017    9.1695    0.0000 C   0  0
   10.2437    9.3313    0.0000 C   0  0
   10.8606    8.9752    0.0000 C   0  0
   11.4775    9.3313    0.0000 C   0  0
    6.5608    8.2521    0.0000 O   0  0
   11.4775    9.9509    0.0000 O   0  0
   12.0943    8.9752    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 11 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010289

> <Synonyms>
LMST04010289

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010289

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
28551

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 11 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010290

> <Synonyms>
LMST04010290

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010290

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
28552

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  2  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.8658    6.1856    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  9 26  1  6
 11 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010291

> <Synonyms>
LMST04010291

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010291

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)C(=O)C[C@]12C

> <MMDid>
28553

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  1  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.8658    6.1856    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  9 26  1  6
 11 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010292

> <Synonyms>
LMST04010292

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010292

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)C(=O)C[C@]12C

> <MMDid>
28554

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3299    6.9377    0.0000 C   0  0
    5.5546    6.4900    0.0000 C   0  0
    5.5546    5.5948    0.0000 C   0  0
    6.3299    5.1470    0.0000 C   0  0
    7.1052    5.5948    0.0000 C   0  0  1  0  0  0
    7.8806    5.1470    0.0000 C   0  0
    8.6560    5.5948    0.0000 C   0  0
    8.6560    6.4900    0.0000 C   0  0  2  0  0  0
    7.8806    6.9377    0.0000 C   0  0
    7.1052    6.4900    0.0000 C   0  0  1  0  0  0
    7.8806    7.8329    0.0000 C   0  0
    8.6560    8.2806    0.0000 C   0  0
    9.4312    7.8329    0.0000 C   0  0  1  0  0  0
    9.4312    6.9377    0.0000 C   0  0  1  0  0  0
   10.9819    6.9377    0.0000 C   0  0
   10.9819    7.8329    0.0000 C   0  0
   10.2066    8.2806    0.0000 C   0  0  2  0  0  0
    9.4312    8.5268    0.0000 C   0  0
    7.1052    7.1168    0.0000 C   0  0
   10.2066    8.9968    0.0000 C   0  0  2  0  0  0
    9.4775    9.1921    0.0000 C   0  0
   10.8269    9.3549    0.0000 C   0  0
   11.4471    8.9968    0.0000 C   0  0
   12.0674    9.3549    0.0000 C   0  0
    5.0000    5.2746    0.0000 O   0  0
   12.0674    9.9779    0.0000 O   0  0
   12.6875    8.9968    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010293

> <Synonyms>
LMST04010293

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010293

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28555

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3531    6.9649    0.0000 C   0  0
    5.5669    6.5109    0.0000 C   0  0  1  0  0  0
    5.5669    5.6031    0.0000 C   0  0  2  0  0  0
    6.3531    5.1491    0.0000 C   0  0
    7.1393    5.6031    0.0000 C   0  0  2  0  0  0
    7.9255    5.1491    0.0000 C   0  0
    8.7118    5.6031    0.0000 C   0  0  2  0  0  0
    8.7118    6.5109    0.0000 C   0  0  2  0  0  0
    7.9255    6.9649    0.0000 C   0  0  1  0  0  0
    7.1393    6.5109    0.0000 C   0  0  1  0  0  0
    7.9255    7.8727    0.0000 C   0  0
    8.7118    8.3267    0.0000 C   0  0  1  0  0  0
    9.4979    7.8727    0.0000 C   0  0  1  0  0  0
    9.4979    6.9649    0.0000 C   0  0  1  0  0  0
   11.0705    6.9649    0.0000 C   0  0
   11.0705    7.8727    0.0000 C   0  0
   10.2842    8.3267    0.0000 C   0  0  2  0  0  0
    9.4979    8.5764    0.0000 C   0  0
    7.1393    7.1466    0.0000 C   0  0
   10.2842    9.0529    0.0000 C   0  0  2  0  0  0
    9.5449    9.2510    0.0000 C   0  0
   10.9132    9.4161    0.0000 C   0  0
   11.5422    9.0529    0.0000 C   0  0
   12.1711    9.4161    0.0000 C   0  0
    5.0000    6.9622    0.0000 O   0  0
    5.0045    5.2785    0.0000 O   0  0
    9.3012    5.1770    0.0000 O   0  0
    8.7118    9.0056    0.0000 O   0  0
   12.1711   10.0478    0.0000 O   0  0
   12.8000    9.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  3 26  1  6
  7 27  1  6
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010294

> <Synonyms>
LMST04010294

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010294

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28556

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3343    6.9440    0.0000 C   0  0
    5.5564    6.4949    0.0000 C   0  0
    5.5564    5.5967    0.0000 C   0  0
    6.3343    5.1475    0.0000 C   0  0
    7.1121    5.5967    0.0000 C   0  0  1  0  0  0
    7.8900    5.1475    0.0000 C   0  0
    8.6680    5.5967    0.0000 C   0  0
    8.6680    6.4949    0.0000 C   0  0  2  0  0  0
    7.8900    6.9440    0.0000 C   0  0  1  0  0  0
    7.1121    6.4949    0.0000 C   0  0  1  0  0  0
    7.8900    7.8422    0.0000 C   0  0
    8.6680    8.2914    0.0000 C   0  0
    9.4457    7.8422    0.0000 C   0  0  1  0  0  0
    9.4457    6.9440    0.0000 C   0  0
   11.0015    6.9440    0.0000 C   0  0
   11.0015    7.8422    0.0000 C   0  0
   10.2237    8.2914    0.0000 C   0  0  2  0  0  0
    9.4457    8.5384    0.0000 C   0  0
    7.1121    7.1238    0.0000 C   0  0
   10.2237    9.0099    0.0000 C   0  0  2  0  0  0
    9.4922    9.2059    0.0000 C   0  0
   10.8460    9.3692    0.0000 C   0  0
   11.4682    9.0099    0.0000 C   0  0
   12.0905    9.3692    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6680    8.9631    0.0000 O   0  0
   12.0905    9.9942    0.0000 O   0  0
   12.7127    9.0099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010295

> <Synonyms>
LMST04010295

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010295

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28557

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3272    6.9338    0.0000 C   0  0
    5.5535    6.4870    0.0000 C   0  0
    5.5535    5.5936    0.0000 C   0  0
    6.3272    5.1467    0.0000 C   0  0
    7.1010    5.5936    0.0000 C   0  0  1  0  0  0
    7.8747    5.1467    0.0000 C   0  0
    8.6486    5.5936    0.0000 C   0  0
    8.6486    6.4870    0.0000 C   0  0  2  0  0  0
    7.8747    6.9338    0.0000 C   0  0  1  0  0  0
    7.1010    6.4870    0.0000 C   0  0  1  0  0  0
    7.8747    7.8272    0.0000 C   0  0
    8.6486    8.2740    0.0000 C   0  0
    9.4222    7.8272    0.0000 C   0  0  1  0  0  0
    9.4222    6.9338    0.0000 C   0  0
   10.9698    6.9338    0.0000 C   0  0
   10.9698    7.8272    0.0000 C   0  0
   10.1961    8.2740    0.0000 C   0  0  2  0  0  0
    9.4222    8.5197    0.0000 C   0  0
    7.1010    7.1126    0.0000 C   0  0
   10.1961    8.9887    0.0000 C   0  0  2  0  0  0
    9.4685    9.1837    0.0000 C   0  0
   10.8151    9.3461    0.0000 C   0  0
   11.4341    8.9887    0.0000 C   0  0
   12.0531    9.3461    0.0000 C   0  0
    5.0000    5.2741    0.0000 O   0  0
   12.0531    9.9678    0.0000 O   0  0
   12.6720    8.9887    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010296

> <Synonyms>
LMST04010296

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010296

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28558

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3303    6.9382    0.0000 C   0  0
    5.5548    6.4904    0.0000 C   0  0
    5.5548    5.5949    0.0000 C   0  0
    6.3303    5.1471    0.0000 C   0  0
    7.1058    5.5949    0.0000 C   0  0  1  0  0  0
    7.8813    5.1471    0.0000 C   0  0
    8.6570    5.5949    0.0000 C   0  0
    8.6570    6.4904    0.0000 C   0  0
    7.8813    6.9382    0.0000 C   0  0  1  0  0  0
    7.1058    6.4904    0.0000 C   0  0  1  0  0  0
    7.8813    7.8337    0.0000 C   0  0
    8.6570    8.2815    0.0000 C   0  0
    9.4324    7.8337    0.0000 C   0  0  1  0  0  0
    9.4324    6.9382    0.0000 C   0  0  1  0  0  0
   10.9836    6.9382    0.0000 C   0  0
   10.9836    7.8337    0.0000 C   0  0
   10.2080    8.2815    0.0000 C   0  0  2  0  0  0
    9.4324    8.5278    0.0000 C   0  0
    7.1058    7.1174    0.0000 C   0  0
   10.2080    8.9979    0.0000 C   0  0  2  0  0  0
    9.4788    9.1933    0.0000 C   0  0
   10.8285    9.3561    0.0000 C   0  0
   11.4489    8.9979    0.0000 C   0  0
   12.0693    9.3561    0.0000 C   0  0
    5.0000    5.2747    0.0000 O   0  0
   12.0693    9.9792    0.0000 O   0  0
   12.6896    8.9979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010297

> <Synonyms>
LMST04010297

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010297

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28559

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010298

> <Synonyms>
LMST04010298

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010298

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28560

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3205    6.9240    0.0000 C   0  0
    5.5507    6.4794    0.0000 C   0  0
    5.5507    5.5905    0.0000 C   0  0  2  0  0  0
    6.3205    5.1460    0.0000 C   0  0
    7.0903    5.5905    0.0000 C   0  0  1  0  0  0
    7.8602    5.1460    0.0000 C   0  0
    8.6301    5.5905    0.0000 C   0  0
    8.6301    6.4794    0.0000 C   0  0
    7.8602    6.9240    0.0000 C   0  0
    7.0903    6.4794    0.0000 C   0  0  1  0  0  0
    7.8602    7.8129    0.0000 C   0  0
    8.6301    8.2574    0.0000 C   0  0
    9.3998    7.8129    0.0000 C   0  0  1  0  0  0
    9.3998    6.9240    0.0000 C   0  0
   10.9396    6.9240    0.0000 C   0  0
   10.9396    7.8129    0.0000 C   0  0
   10.1697    8.2574    0.0000 C   0  0  2  0  0  0
    9.3998    8.5019    0.0000 C   0  0
    7.0903    7.1019    0.0000 C   0  0
   10.1697    8.9685    0.0000 C   0  0  2  0  0  0
    9.4458    9.1624    0.0000 C   0  0
   10.7856    9.3241    0.0000 C   0  0
   11.4015    8.9685    0.0000 C   0  0
   12.0173    9.3241    0.0000 C   0  0
    5.0000    5.2727    0.0000 O   0  0
   12.0173    9.9426    0.0000 O   0  0
   12.6331    8.9685    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010299

> <Synonyms>
LMST04010299

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010299

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28561

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3461    6.9612    0.0000 C   0  0
    5.5613    6.5081    0.0000 C   0  0
    5.5613    5.6020    0.0000 C   0  0  2  0  0  0
    6.3461    5.1488    0.0000 C   0  0
    7.1308    5.6020    0.0000 C   0  0  1  0  0  0
    7.9155    5.1488    0.0000 C   0  0
    8.7004    5.6020    0.0000 C   0  0
    8.7004    6.5081    0.0000 C   0  0  2  0  0  0
    7.9155    6.9612    0.0000 C   0  0  1  0  0  0
    7.1308    6.5081    0.0000 C   0  0  1  0  0  0
    7.9155    7.8673    0.0000 C   0  0
    8.7004    8.3205    0.0000 C   0  0  1  0  0  0
    9.4850    7.8673    0.0000 C   0  0  1  0  0  0
    9.4850    6.9612    0.0000 C   0  0  1  0  0  0
   11.0545    6.9612    0.0000 C   0  0  1  0  0  0
   11.0545    7.8673    0.0000 C   0  0
   10.2698    8.3205    0.0000 C   0  0  2  0  0  0
    9.4850    8.5697    0.0000 C   0  0
    7.1308    7.1425    0.0000 C   0  0
   10.2698    9.0453    0.0000 C   0  0  2  0  0  0
    9.5319    9.2430    0.0000 C   0  0
   10.8976    9.4078    0.0000 C   0  0
   11.5254    9.0453    0.0000 C   0  0
   12.1532    9.4078    0.0000 C   0  0
    5.0000    5.2780    0.0000 O   0  0
    8.7004    8.9981    0.0000 O   0  0
   11.5904    6.5352    0.0000 O   0  0
   12.1532   10.0383    0.0000 O   0  0
   12.7808    9.0453    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 15 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010300

> <Synonyms>
LMST04010300

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010300

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28562

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3357    6.9462    0.0000 C   0  0
    5.5570    6.4965    0.0000 C   0  0
    5.5570    5.5974    0.0000 C   0  0  2  0  0  0
    6.3357    5.1477    0.0000 C   0  0
    7.1145    5.5974    0.0000 C   0  0  1  0  0  0
    7.8932    5.1477    0.0000 C   0  0
    8.6720    5.5974    0.0000 C   0  0  2  0  0  0
    8.6720    6.4965    0.0000 C   0  0  2  0  0  0
    7.8932    6.9462    0.0000 C   0  0  1  0  0  0
    7.1145    6.4965    0.0000 C   0  0  1  0  0  0
    7.8932    7.8453    0.0000 C   0  0
    8.6720    8.2950    0.0000 C   0  0  1  0  0  0
    9.4506    7.8453    0.0000 C   0  0  1  0  0  0
    9.4506    6.9462    0.0000 C   0  0  1  0  0  0
   11.0081    6.9462    0.0000 C   0  0
   11.0081    7.8453    0.0000 C   0  0
   10.2294    8.2950    0.0000 C   0  0  2  0  0  0
    9.4506    8.5423    0.0000 C   0  0
    7.1145    7.1261    0.0000 C   0  0
   10.2294    9.0143    0.0000 C   0  0  2  0  0  0
    9.4971    9.2105    0.0000 C   0  0
   10.8524    9.3740    0.0000 C   0  0
   11.4754    9.0143    0.0000 C   0  0
   12.0983    9.3740    0.0000 C   0  0
    5.0000    5.2758    0.0000 O   0  0
    9.2557    5.1754    0.0000 O   0  0
    8.6720    8.9675    0.0000 O   0  0
   12.7212    9.0143    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010302

> <Synonyms>
LMST04010302

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010302

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28563

> <Molecular_Formula>
C24H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.30831

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3386    6.9503    0.0000 C   0  0
    5.5582    6.4997    0.0000 C   0  0
    5.5582    5.5986    0.0000 C   0  0  2  0  0  0
    6.3386    5.1480    0.0000 C   0  0
    7.1190    5.5986    0.0000 C   0  0  1  0  0  0
    7.8994    5.1480    0.0000 C   0  0
    8.6799    5.5986    0.0000 C   0  0  2  0  0  0
    8.6799    6.4997    0.0000 C   0  0  2  0  0  0
    7.8994    6.9503    0.0000 C   0  0  1  0  0  0
    7.1190    6.4997    0.0000 C   0  0  1  0  0  0
    7.8994    7.8514    0.0000 C   0  0
    8.6799    8.3021    0.0000 C   0  0
    9.4601    7.8514    0.0000 C   0  0  1  0  0  0
    9.4601    6.9503    0.0000 C   0  0  1  0  0  0
   11.0210    6.9503    0.0000 C   0  0
   11.0210    7.8514    0.0000 C   0  0
   10.2406    8.3021    0.0000 C   0  0  2  0  0  0
    9.4601    8.5499    0.0000 C   0  0
    7.1190    7.1307    0.0000 C   0  0
   10.2406    9.0229    0.0000 C   0  0  2  0  0  0
    9.5068    9.2195    0.0000 C   0  0
   10.8649    9.3833    0.0000 C   0  0
   11.4892    9.0229    0.0000 C   0  0
   12.1135    9.3833    0.0000 C   0  0
    5.0000    5.2764    0.0000 O   0  0
    9.2648    5.1757    0.0000 O   0  0
   11.4878    8.4143    0.0000 O   0  0
   12.7377    9.0229    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 23 27  1  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010303

> <Synonyms>
LMST04010303

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010303

> <Canonical_Smiles>
C[C@H](CC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28564

> <Molecular_Formula>
C24H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.30831

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010307

> <Synonyms>
LMST04010307

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010307

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28565

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3476    6.9635    0.0000 C   0  0
    5.5620    6.5098    0.0000 C   0  0
    5.5620    5.6027    0.0000 C   0  0  2  0  0  0
    6.3476    5.1490    0.0000 C   0  0
    7.1333    5.6027    0.0000 C   0  0  2  0  0  0
    7.9190    5.1490    0.0000 C   0  0
    8.7047    5.6027    0.0000 C   0  0  2  0  0  0
    8.7047    6.5098    0.0000 C   0  0  2  0  0  0
    7.9190    6.9635    0.0000 C   0  0  1  0  0  0
    7.1333    6.5098    0.0000 C   0  0  1  0  0  0
    7.9190    7.8707    0.0000 C   0  0
    8.7047    8.3244    0.0000 C   0  0  1  0  0  0
    9.4903    7.8707    0.0000 C   0  0  1  0  0  0
    9.4903    6.9635    0.0000 C   0  0  1  0  0  0
   11.0617    6.9635    0.0000 C   0  0
   11.0617    7.8707    0.0000 C   0  0
   10.2760    8.3244    0.0000 C   0  0  2  0  0  0
    9.4903    8.5739    0.0000 C   0  0
    7.1333    7.1451    0.0000 C   0  0
   10.2760    9.0501    0.0000 C   0  0  2  0  0  0
    9.5372    9.2480    0.0000 C   0  0
   10.9045    9.4130    0.0000 C   0  0
   11.5331    9.0501    0.0000 C   0  0
   12.1616    9.4130    0.0000 C   0  0
    5.0000    5.2783    0.0000 O   0  0
    9.2937    5.1769    0.0000 O   0  0
    8.7047    9.0028    0.0000 O   0  0
   12.1616    9.9659    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010308

> <Synonyms>
LMST04010308

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010308

> <Canonical_Smiles>
C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28566

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3496    6.9663    0.0000 C   0  0
    5.5629    6.5120    0.0000 C   0  0
    5.5629    5.6035    0.0000 C   0  0  2  0  0  0
    6.3496    5.1492    0.0000 C   0  0
    7.1363    5.6035    0.0000 C   0  0  1  0  0  0
    7.9232    5.1492    0.0000 C   0  0
    8.7099    5.6035    0.0000 C   0  0  2  0  0  0
    8.7099    6.5120    0.0000 C   0  0  2  0  0  0
    7.9232    6.9663    0.0000 C   0  0  1  0  0  0
    7.1363    6.5120    0.0000 C   0  0  1  0  0  0
    7.9232    7.8747    0.0000 C   0  0
    8.7099    8.3290    0.0000 C   0  0  1  0  0  0
    9.4966    7.8747    0.0000 C   0  0  1  0  0  0
    9.4966    6.9663    0.0000 C   0  0  1  0  0  0
   11.0702    6.9663    0.0000 C   0  0
   11.0702    7.8747    0.0000 C   0  0
   10.2834    8.3290    0.0000 C   0  0  2  0  0  0
    9.4966    8.5788    0.0000 C   0  0
    7.1363    7.1481    0.0000 C   0  0
   10.2834    9.0557    0.0000 C   0  0  2  0  0  0
    9.5436    9.2540    0.0000 C   0  0
   10.9128    9.4192    0.0000 C   0  0
   11.5422    9.0557    0.0000 C   0  0
   12.1716    9.4192    0.0000 C   0  0
    5.0000    5.2787    0.0000 O   0  0
    9.2997    5.1772    0.0000 O   0  0
    8.7099    9.0084    0.0000 O   0  0
   12.1716    9.9289    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010309

> <Synonyms>
LMST04010309

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010309

> <Canonical_Smiles>
C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28567

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3352    7.3777    0.0000 C   0  0
    5.5568    6.9282    0.0000 C   0  0
    5.5568    6.0294    0.0000 C   0  0  2  0  0  0
    6.3352    5.5799    0.0000 C   0  0
    7.1136    6.0294    0.0000 C   0  0  1  0  0  0
    7.8920    5.5799    0.0000 C   0  0  2  0  0  0
    8.6705    6.0294    0.0000 C   0  0
    8.6705    6.9282    0.0000 C   0  0  2  0  0  0
    7.8920    7.3777    0.0000 C   0  0  1  0  0  0
    7.1136    6.9282    0.0000 C   0  0  1  0  0  0
    7.8920    8.2764    0.0000 C   0  0
    8.6705    8.7259    0.0000 C   0  0
    9.4487    8.2764    0.0000 C   0  0  1  0  0  0
    9.4487    7.3777    0.0000 C   0  0  1  0  0  0
   11.0056    7.3777    0.0000 C   0  0
   11.0056    8.2764    0.0000 C   0  0
   10.2272    8.7259    0.0000 C   0  0  2  0  0  0
    9.4487    8.9731    0.0000 C   0  0
    7.1136    7.5575    0.0000 C   0  0
   10.2272    9.4449    0.0000 C   0  0  2  0  0  0
    9.4953    9.6410    0.0000 C   0  0
   10.8499    9.8044    0.0000 C   0  0
   11.4727    9.4449    0.0000 C   0  0
   12.0954    9.8044    0.0000 C   0  0
    5.0000    5.7080    0.0000 O   0  0
    7.8920    5.0000    0.0000 O   0  0
   12.7180    9.4449    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010310

> <Synonyms>
LMST04010310

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010310

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28568

> <Molecular_Formula>
C24H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.313395

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3310    6.9393    0.0000 C   0  0
    5.5551    6.4912    0.0000 C   0  0
    5.5551    5.5952    0.0000 C   0  0  2  0  0  0
    6.3310    5.1472    0.0000 C   0  0
    7.1070    5.5952    0.0000 C   0  0  1  0  0  0
    7.8829    5.1472    0.0000 C   0  0
    8.6590    5.5952    0.0000 C   0  0  2  0  0  0
    8.6590    6.4912    0.0000 C   0  0  2  0  0  0
    7.8829    6.9393    0.0000 C   0  0  1  0  0  0
    7.1070    6.4912    0.0000 C   0  0  1  0  0  0
    7.8829    7.8352    0.0000 C   0  0
    8.6590    8.2833    0.0000 C   0  0  1  0  0  0
    9.4348    7.8352    0.0000 C   0  0  1  0  0  0
    9.4348    6.9393    0.0000 C   0  0  1  0  0  0
   10.9868    6.9393    0.0000 C   0  0
   10.9868    7.8352    0.0000 C   0  0
   10.2109    8.2833    0.0000 C   0  0  2  0  0  0
    9.4348    8.5297    0.0000 C   0  0
    7.1070    7.1186    0.0000 C   0  0
   10.2109    9.0001    0.0000 C   0  0  2  0  0  0
    9.4812    9.1956    0.0000 C   0  0
   10.8316    9.3585    0.0000 C   0  0
   11.4524    9.0001    0.0000 C   0  0
   12.0731    9.3585    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    9.2406    5.1747    0.0000 O   0  0
    8.6590    8.9534    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010311

> <Synonyms>
LMST04010311

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010311

> <Canonical_Smiles>
CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28569

> <Molecular_Formula>
C24H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.313395

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3289    6.9362    0.0000 C   0  0
    5.5542    6.4889    0.0000 C   0  0
    5.5542    5.5943    0.0000 C   0  0  2  0  0  0
    6.3289    5.1469    0.0000 C   0  0
    7.1037    5.5943    0.0000 C   0  0  1  0  0  0
    7.8784    5.1469    0.0000 C   0  0
    8.6532    5.5943    0.0000 C   0  0  2  0  0  0
    8.6532    6.4889    0.0000 C   0  0  2  0  0  0
    7.8784    6.9362    0.0000 C   0  0  1  0  0  0
    7.1037    6.4889    0.0000 C   0  0  1  0  0  0
    7.8784    7.8308    0.0000 C   0  0
    8.6532    8.2782    0.0000 C   0  0
    9.4279    7.8308    0.0000 C   0  0  1  0  0  0
    9.4279    6.9362    0.0000 C   0  0  1  0  0  0
   10.9774    6.9362    0.0000 C   0  0
   10.9774    7.8308    0.0000 C   0  0
   10.2027    8.2782    0.0000 C   0  0  2  0  0  0
    9.4279    8.5242    0.0000 C   0  0
    7.1037    7.1153    0.0000 C   0  0
   10.2027    8.9938    0.0000 C   0  0  2  0  0  0
    9.4742    9.1890    0.0000 C   0  0
   10.8225    9.3516    0.0000 C   0  0
   11.4423    8.9938    0.0000 C   0  0
   12.0621    9.3516    0.0000 C   0  0
    5.0000    5.2744    0.0000 O   0  0
    9.2340    5.1745    0.0000 O   0  0
   12.6817    8.9938    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010312

> <Synonyms>
LMST04010312

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010312

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28570

> <Molecular_Formula>
C24H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.313395

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3289    6.9362    0.0000 C   0  0
    5.5542    6.4889    0.0000 C   0  0
    5.5542    5.5943    0.0000 C   0  0  2  0  0  0
    6.3289    5.1469    0.0000 C   0  0
    7.1037    5.5943    0.0000 C   0  0  1  0  0  0
    7.8784    5.1469    0.0000 C   0  0
    8.6532    5.5943    0.0000 C   0  0  1  0  0  0
    8.6532    6.4889    0.0000 C   0  0  2  0  0  0
    7.8784    6.9362    0.0000 C   0  0  1  0  0  0
    7.1037    6.4889    0.0000 C   0  0  1  0  0  0
    7.8784    7.8308    0.0000 C   0  0
    8.6532    8.2782    0.0000 C   0  0
    9.4279    7.8308    0.0000 C   0  0  1  0  0  0
    9.4279    6.9362    0.0000 C   0  0  1  0  0  0
   10.9774    6.9362    0.0000 C   0  0
   10.9774    7.8308    0.0000 C   0  0
   10.2027    8.2782    0.0000 C   0  0  2  0  0  0
    9.4279    8.5242    0.0000 C   0  0
    7.1037    7.1153    0.0000 C   0  0
   10.2027    8.9938    0.0000 C   0  0  2  0  0  0
    9.4742    9.1890    0.0000 C   0  0
   10.8225    9.3516    0.0000 C   0  0
   11.4423    8.9938    0.0000 C   0  0
   12.0621    9.3516    0.0000 C   0  0
    5.0000    5.2744    0.0000 O   0  0
    9.2340    5.1745    0.0000 O   0  0
   12.6817    8.9938    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010313

> <Synonyms>
LMST04010313

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010313

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28571

> <Molecular_Formula>
C24H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.313395

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3311    6.9393    0.0000 C   0  0
    5.5551    6.4912    0.0000 C   0  0
    5.5551    5.5953    0.0000 C   0  0  2  0  0  0
    6.3311    5.1472    0.0000 C   0  0
    7.1070    5.5953    0.0000 C   0  0  1  0  0  0
    7.8830    5.1472    0.0000 C   0  0
    8.6591    5.5953    0.0000 C   0  0
    8.6591    6.4912    0.0000 C   0  0  2  0  0  0
    7.8830    6.9393    0.0000 C   0  0  1  0  0  0
    7.1070    6.4912    0.0000 C   0  0  1  0  0  0
    7.8830    7.8353    0.0000 C   0  0
    8.6591    8.2834    0.0000 C   0  0  1  0  0  0
    9.4350    7.8353    0.0000 C   0  0  1  0  0  0
    9.4350    6.9393    0.0000 C   0  0  1  0  0  0
   10.9870    6.9393    0.0000 C   0  0
   10.9870    7.8353    0.0000 C   0  0
   10.2110    8.2834    0.0000 C   0  0  2  0  0  0
    9.4350    8.5299    0.0000 C   0  0
    7.1070    7.1187    0.0000 C   0  0
   10.2110    9.0002    0.0000 C   0  0  2  0  0  0
    9.4813    9.1957    0.0000 C   0  0
   10.8318    9.3586    0.0000 C   0  0
   11.4526    9.0002    0.0000 C   0  0
   12.0734    9.3586    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    8.6591    8.9535    0.0000 O   0  0
   12.6941    9.0002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010314

> <Synonyms>
LMST04010314

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010314

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28572

> <Molecular_Formula>
C24H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.313395

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3240    6.9290    0.0000 C   0  0
    5.5521    6.4833    0.0000 C   0  0
    5.5521    5.5921    0.0000 C   0  0  2  0  0  0
    6.3240    5.1464    0.0000 C   0  0
    7.0958    5.5921    0.0000 C   0  0  1  0  0  0
    7.8676    5.1464    0.0000 C   0  0
    8.6396    5.5921    0.0000 C   0  0
    8.6396    6.4833    0.0000 C   0  0  2  0  0  0
    7.8676    6.9290    0.0000 C   0  0  1  0  0  0
    7.0958    6.4833    0.0000 C   0  0  1  0  0  0
    7.8676    7.8202    0.0000 C   0  0
    8.6396    8.2659    0.0000 C   0  0
    9.4113    7.8202    0.0000 C   0  0  1  0  0  0
    9.4113    6.9290    0.0000 C   0  0  1  0  0  0
   10.9551    6.9290    0.0000 C   0  0
   10.9551    7.8202    0.0000 C   0  0
   10.1832    8.2659    0.0000 C   0  0  2  0  0  0
    9.4113    8.5110    0.0000 C   0  0
    7.0958    7.1073    0.0000 C   0  0
   10.1832    8.9789    0.0000 C   0  0  2  0  0  0
    9.4574    9.1733    0.0000 C   0  0
   10.8007    9.3354    0.0000 C   0  0
   11.4182    8.9789    0.0000 C   0  0
   12.0356    9.3354    0.0000 C   0  0
    5.0000    5.2734    0.0000 O   0  0
   12.6530    8.9789    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010316

> <Synonyms>
LMST04010316

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010316

> <Canonical_Smiles>
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28573

> <Molecular_Formula>
C24H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.31848

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3506    7.3970    0.0000 C   0  0
    5.5658    6.9438    0.0000 C   0  0  1  0  0  0
    5.5658    6.0378    0.0000 C   0  0  1  0  0  0
    6.3506    5.5846    0.0000 C   0  0
    7.1353    6.0378    0.0000 C   0  0  2  0  0  0
    7.9200    5.5846    0.0000 C   0  0
    8.7048    6.0378    0.0000 C   0  0
    8.7048    6.9438    0.0000 C   0  0
    7.9200    7.3970    0.0000 C   0  0  1  0  0  0
    7.1353    6.9438    0.0000 C   0  0  1  0  0  0
    7.9200    8.3031    0.0000 C   0  0
    8.7048    8.7562    0.0000 C   0  0
    9.4894    8.3031    0.0000 C   0  0  1  0  0  0
    9.4894    7.3970    0.0000 C   0  0  1  0  0  0
   11.0590    7.3970    0.0000 C   0  0
   11.0590    8.3031    0.0000 C   0  0
   10.2743    8.7562    0.0000 C   0  0  2  0  0  0
    9.4894    9.0054    0.0000 C   0  0
    7.1353    7.5783    0.0000 C   0  0
   10.2743    9.4811    0.0000 C   0  0  2  0  0  0
    9.5363    9.6788    0.0000 C   0  0
   10.9020    9.8435    0.0000 C   0  0
   11.5298    9.4811    0.0000 C   0  0
   12.1576    9.8435    0.0000 C   0  0
    5.0000    7.3942    0.0000 O   0  0
    5.0045    5.7138    0.0000 O   0  0
    7.9200    5.0000    0.0000 O   0  0
   12.1576   10.4740    0.0000 O   0  0
   12.7853    9.4811    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  3 26  1  1
  6 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010317

> <Synonyms>
LMST04010317

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010317

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28574

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3111    6.7653    0.0000 C   0  0
    5.5467    6.3239    0.0000 C   0  0
    5.5467    5.4414    0.0000 C   0  0  1  0  0  0
    6.3111    5.0000    0.0000 C   0  0
    7.0754    5.4414    0.0000 C   0  0
    7.8397    5.0000    0.0000 C   0  0
    8.6041    5.4414    0.0000 C   0  0
    8.6041    6.3239    0.0000 C   0  0  2  0  0  0
    7.8397    6.7653    0.0000 C   0  0  1  0  0  0
    7.0754    6.3239    0.0000 C   0  0  1  0  0  0
    7.8397    7.6478    0.0000 C   0  0
    8.6041    8.0891    0.0000 C   0  0
    9.3683    7.6478    0.0000 C   0  0  1  0  0  0
    9.3683    6.7653    0.0000 C   0  0  1  0  0  0
   10.8971    6.7653    0.0000 C   0  0
   10.8971    7.6478    0.0000 C   0  0
   10.1327    8.0891    0.0000 C   0  0
    9.3683    8.3319    0.0000 C   0  0
    7.0754    6.9419    0.0000 C   0  0
   10.1327    8.7952    0.0000 C   0  0  1  0  0  0
    9.4140    8.9877    0.0000 C   0  0
   10.7442    9.1482    0.0000 C   0  0
   11.3557    8.7952    0.0000 C   0  0
   11.9671    9.1482    0.0000 C   0  0
    5.0000    5.1258    0.0000 O   0  0
   11.9671    9.7623    0.0000 O   0  0
   12.5785    8.7952    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  1
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010318

> <Synonyms>
LMST04010318

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010318

> <Canonical_Smiles>
C[C@@H](\C=C\C(=O)O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28575

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3269    6.9333    0.0000 C   0  0
    5.5533    6.4866    0.0000 C   0  0
    5.5533    5.5934    0.0000 C   0  0  2  0  0  0
    6.3269    5.1467    0.0000 C   0  0
    7.1005    5.5934    0.0000 C   0  0  1  0  0  0
    7.8740    5.1467    0.0000 C   0  0
    8.6477    5.5934    0.0000 C   0  0
    8.6477    6.4866    0.0000 C   0  0
    7.8740    6.9333    0.0000 C   0  0
    7.1005    6.4866    0.0000 C   0  0  1  0  0  0
    7.8740    7.8265    0.0000 C   0  0
    8.6477    8.2732    0.0000 C   0  0
    9.4211    7.8265    0.0000 C   0  0  1  0  0  0
    9.4211    6.9333    0.0000 C   0  0  2  0  0  0
   10.9683    6.9333    0.0000 C   0  0
   10.9683    7.8265    0.0000 C   0  0
   10.1948    8.2732    0.0000 C   0  0  2  0  0  0
    9.4211    8.5188    0.0000 C   0  0
    7.1005    7.1120    0.0000 C   0  0
   10.1948    8.9877    0.0000 C   0  0  2  0  0  0
    9.4673    9.1826    0.0000 C   0  0
   10.8136    9.3450    0.0000 C   0  0
   11.4325    8.9877    0.0000 C   0  0
   12.0513    9.3450    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
   12.0513    9.9666    0.0000 O   0  0
   12.6700    8.9877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010319

> <Synonyms>
LMST04010319

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010319

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28576

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0  1  0  0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  1  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  1
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010320

> <Synonyms>
LMST04010320

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010320

> <Canonical_Smiles>
C[C@@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28577

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0  1  0  0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010321

> <Synonyms>
LMST04010321

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010321

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28578

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0  1  0  0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  1  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  1
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010322

> <Synonyms>
LMST04010322

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010322

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28579

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  1  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  2  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  1  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  1
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010323

> <Synonyms>
LMST04010323

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010323

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28580

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  1  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  2  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  1  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  1
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010324

> <Synonyms>
LMST04010324

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010324

> <Canonical_Smiles>
C[C@@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28581

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3265    6.7860    0.0000 C   0  0
    5.5532    6.3395    0.0000 C   0  0
    5.5532    5.4466    0.0000 C   0  0
    6.3265    5.0000    0.0000 C   0  0
    7.0998    5.4466    0.0000 C   0  0
    7.8731    5.0000    0.0000 C   0  0
    8.6465    5.4466    0.0000 C   0  0
    8.6465    6.3395    0.0000 C   0  0  2  0  0  0
    7.8731    6.7860    0.0000 C   0  0
    7.0998    6.3395    0.0000 C   0  0  1  0  0  0
    7.8731    7.6789    0.0000 C   0  0
    8.6465    8.1255    0.0000 C   0  0
    9.4197    7.6789    0.0000 C   0  0  1  0  0  0
    9.4197    6.7860    0.0000 C   0  0  1  0  0  0
   10.9665    6.7860    0.0000 C   0  0
   10.9665    7.6789    0.0000 C   0  0
   10.1932    8.1255    0.0000 C   0  0  2  0  0  0
    9.4197    8.3711    0.0000 C   0  0
    7.0998    6.9647    0.0000 C   0  0
   10.1932    8.8398    0.0000 C   0  0  2  0  0  0
    9.4660    9.0347    0.0000 C   0  0
   10.8118    9.1970    0.0000 C   0  0
   11.4305    8.8398    0.0000 C   0  0
   12.0491    9.1970    0.0000 C   0  0
    5.0000    5.1273    0.0000 O   0  0
    8.6465    8.7933    0.0000 O   0  0
   12.0491    9.8184    0.0000 O   0  0
   12.6677    8.8398    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010325

> <Synonyms>
LMST04010325

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010325

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC(=O)[C@]12C

> <MMDid>
28582

> <Molecular_Formula>
C24H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.21441

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7667    6.9161    0.0000 C   0  0
    5.0000    6.4734    0.0000 C   0  0
    5.0000    5.5881    0.0000 C   0  0
    5.7667    5.1454    0.0000 C   0  0
    6.5333    5.5881    0.0000 C   0  0  1  0  0  0
    7.3000    5.1454    0.0000 C   0  0
    8.0668    5.5881    0.0000 C   0  0
    8.0668    6.4734    0.0000 C   0  0
    7.3000    6.9161    0.0000 C   0  0  1  0  0  0
    6.5333    6.4734    0.0000 C   0  0  1  0  0  0
    7.3000    7.8013    0.0000 C   0  0
    8.0668    8.2441    0.0000 C   0  0
    8.8334    7.8013    0.0000 C   0  0  1  0  0  0
    8.8334    6.9161    0.0000 C   0  0
   10.3668    6.9161    0.0000 C   0  0
   10.3668    7.8013    0.0000 C   0  0
    9.6001    8.2441    0.0000 C   0  0  2  0  0  0
    8.8334    8.4875    0.0000 C   0  0
    6.5333    7.0932    0.0000 C   0  0
    9.6001    8.9522    0.0000 C   0  0  2  0  0  0
    8.8792    9.1454    0.0000 C   0  0
   10.2135    9.3063    0.0000 C   0  0
   10.8268    8.9522    0.0000 C   0  0
   11.4401    9.3063    0.0000 C   0  0
   11.4401    9.9224    0.0000 O   0  0
   12.0534    8.9522    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010326

> <Synonyms>
LMST04010326

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010326

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4CCCC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28583

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7667    6.9161    0.0000 C   0  0
    5.0000    6.4734    0.0000 C   0  0
    5.0000    5.5881    0.0000 C   0  0
    5.7667    5.1454    0.0000 C   0  0
    6.5333    5.5881    0.0000 C   0  0  1  0  0  0
    7.3000    5.1454    0.0000 C   0  0
    8.0668    5.5881    0.0000 C   0  0
    8.0668    6.4734    0.0000 C   0  0
    7.3000    6.9161    0.0000 C   0  0  1  0  0  0
    6.5333    6.4734    0.0000 C   0  0  1  0  0  0
    7.3000    7.8013    0.0000 C   0  0
    8.0668    8.2441    0.0000 C   0  0
    8.8334    7.8013    0.0000 C   0  0  1  0  0  0
    8.8334    6.9161    0.0000 C   0  0
   10.3668    6.9161    0.0000 C   0  0
   10.3668    7.8013    0.0000 C   0  0
    9.6001    8.2441    0.0000 C   0  0  2  0  0  0
    8.8334    8.4875    0.0000 C   0  0
    6.5333    7.0932    0.0000 C   0  0
    9.6001    8.9522    0.0000 C   0  0  2  0  0  0
    8.8792    9.1454    0.0000 C   0  0
   10.2135    9.3063    0.0000 C   0  0
   10.8268    8.9522    0.0000 C   0  0
   11.4401    9.3063    0.0000 C   0  0
   11.4401    9.9224    0.0000 O   0  0
   12.0534    8.9522    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010327

> <Synonyms>
LMST04010327

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010327

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28584

> <Molecular_Formula>
C24H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.25588

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7683    6.9202    0.0000 C   0  0
    5.0000    6.4765    0.0000 C   0  0
    5.0000    5.5894    0.0000 C   0  0
    5.7683    5.1457    0.0000 C   0  0
    6.5366    5.5894    0.0000 C   0  0  1  0  0  0
    7.3049    5.1457    0.0000 C   0  0
    8.0733    5.5894    0.0000 C   0  0
    8.0733    6.4765    0.0000 C   0  0
    7.3049    6.9202    0.0000 C   0  0
    6.5366    6.4765    0.0000 C   0  0  1  0  0  0
    7.3049    7.8073    0.0000 C   0  0
    8.0733    8.2510    0.0000 C   0  0
    8.8415    7.8073    0.0000 C   0  0  1  0  0  0
    8.8415    6.9202    0.0000 C   0  0  1  0  0  0
   10.3782    6.9202    0.0000 C   0  0
   10.3782    7.8073    0.0000 C   0  0
    9.6099    8.2510    0.0000 C   0  0  2  0  0  0
    8.8415    8.4949    0.0000 C   0  0
    6.5366    7.0977    0.0000 C   0  0
    9.6099    8.9607    0.0000 C   0  0  2  0  0  0
    8.8874    9.1542    0.0000 C   0  0
   10.2246    9.3155    0.0000 C   0  0
   10.8392    8.9607    0.0000 C   0  0
   11.4538    9.3155    0.0000 C   0  0
   11.4538    9.9328    0.0000 O   0  0
   12.0684    8.9607    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010328

> <Synonyms>
LMST04010328

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010328

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CCCC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28585

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3241    6.9293    0.0000 C   0  0
    5.5522    6.4835    0.0000 C   0  0
    5.5522    5.5922    0.0000 C   0  0  2  0  0  0
    6.3241    5.1464    0.0000 C   0  0
    7.0961    5.5922    0.0000 C   0  0  1  0  0  0
    7.8680    5.1464    0.0000 C   0  0
    8.6401    5.5922    0.0000 C   0  0
    8.6401    6.4835    0.0000 C   0  0
    7.8680    6.9293    0.0000 C   0  0  1  0  0  0
    7.0961    6.4835    0.0000 C   0  0  1  0  0  0
    7.8680    7.8206    0.0000 C   0  0
    8.6401    8.2664    0.0000 C   0  0
    9.4119    7.8206    0.0000 C   0  0  1  0  0  0
    9.4119    6.9293    0.0000 C   0  0
   10.9559    6.9293    0.0000 C   0  0
   10.9559    7.8206    0.0000 C   0  0
   10.1840    8.2664    0.0000 C   0  0  2  0  0  0
    9.4119    8.5115    0.0000 C   0  0
    7.0961    7.1077    0.0000 C   0  0
   10.1840    8.9795    0.0000 C   0  0  2  0  0  0
    9.4581    9.1739    0.0000 C   0  0
   10.8016    9.3360    0.0000 C   0  0
   11.4191    8.9795    0.0000 C   0  0
   12.0367    9.3360    0.0000 C   0  0
    5.0000    5.2735    0.0000 O   0  0
   12.0367    9.9562    0.0000 O   0  0
   12.6541    8.9795    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010329

> <Synonyms>
LMST04010329

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010329

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28586

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3269    6.9333    0.0000 C   0  0
    5.5533    6.4866    0.0000 C   0  0
    5.5533    5.5934    0.0000 C   0  0  2  0  0  0
    6.3269    5.1467    0.0000 C   0  0
    7.1005    5.5934    0.0000 C   0  0  1  0  0  0
    7.8740    5.1467    0.0000 C   0  0
    8.6477    5.5934    0.0000 C   0  0
    8.6477    6.4866    0.0000 C   0  0
    7.8740    6.9333    0.0000 C   0  0
    7.1005    6.4866    0.0000 C   0  0  1  0  0  0
    7.8740    7.8265    0.0000 C   0  0
    8.6477    8.2732    0.0000 C   0  0
    9.4211    7.8265    0.0000 C   0  0  1  0  0  0
    9.4211    6.9333    0.0000 C   0  0  1  0  0  0
   10.9683    6.9333    0.0000 C   0  0
   10.9683    7.8265    0.0000 C   0  0
   10.1948    8.2732    0.0000 C   0  0  2  0  0  0
    9.4211    8.5188    0.0000 C   0  0
    7.1005    7.1120    0.0000 C   0  0
   10.1948    8.9877    0.0000 C   0  0  2  0  0  0
    9.4673    9.1826    0.0000 C   0  0
   10.8136    9.3450    0.0000 C   0  0
   11.4325    8.9877    0.0000 C   0  0
   12.0513    9.3450    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
   12.0513    9.9666    0.0000 O   0  0
   12.6700    8.9877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010330

> <Synonyms>
LMST04010330

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010330

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28587

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3241    6.9293    0.0000 C   0  0
    5.5522    6.4835    0.0000 C   0  0
    5.5522    5.5922    0.0000 C   0  0
    6.3241    5.1464    0.0000 C   0  0
    7.0961    5.5922    0.0000 C   0  0  1  0  0  0
    7.8680    5.1464    0.0000 C   0  0
    8.6401    5.5922    0.0000 C   0  0
    8.6401    6.4835    0.0000 C   0  0
    7.8680    6.9293    0.0000 C   0  0  1  0  0  0
    7.0961    6.4835    0.0000 C   0  0  1  0  0  0
    7.8680    7.8206    0.0000 C   0  0
    8.6401    8.2664    0.0000 C   0  0
    9.4119    7.8206    0.0000 C   0  0  1  0  0  0
    9.4119    6.9293    0.0000 C   0  0
   10.9559    6.9293    0.0000 C   0  0
   10.9559    7.8206    0.0000 C   0  0
   10.1840    8.2664    0.0000 C   0  0  2  0  0  0
    9.4119    8.5115    0.0000 C   0  0
    7.0961    7.1077    0.0000 C   0  0
   10.1840    8.9795    0.0000 C   0  0  2  0  0  0
    9.4581    9.1739    0.0000 C   0  0
   10.8016    9.3360    0.0000 C   0  0
   11.4191    8.9795    0.0000 C   0  0
   12.0367    9.3360    0.0000 C   0  0
    5.0000    5.2735    0.0000 O   0  0
   12.0367    9.9562    0.0000 O   0  0
   12.6541    8.9795    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010331

> <Synonyms>
LMST04010331

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010331

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28588

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3269    6.9333    0.0000 C   0  0
    5.5533    6.4866    0.0000 C   0  0
    5.5533    5.5934    0.0000 C   0  0
    6.3269    5.1467    0.0000 C   0  0
    7.1005    5.5934    0.0000 C   0  0  1  0  0  0
    7.8740    5.1467    0.0000 C   0  0
    8.6477    5.5934    0.0000 C   0  0
    8.6477    6.4866    0.0000 C   0  0
    7.8740    6.9333    0.0000 C   0  0
    7.1005    6.4866    0.0000 C   0  0  1  0  0  0
    7.8740    7.8265    0.0000 C   0  0
    8.6477    8.2732    0.0000 C   0  0
    9.4211    7.8265    0.0000 C   0  0  1  0  0  0
    9.4211    6.9333    0.0000 C   0  0  1  0  0  0
   10.9683    6.9333    0.0000 C   0  0
   10.9683    7.8265    0.0000 C   0  0
   10.1948    8.2732    0.0000 C   0  0  2  0  0  0
    9.4211    8.5188    0.0000 C   0  0
    7.1005    7.1120    0.0000 C   0  0
   10.1948    8.9877    0.0000 C   0  0  2  0  0  0
    9.4673    9.1826    0.0000 C   0  0
   10.8136    9.3450    0.0000 C   0  0
   11.4325    8.9877    0.0000 C   0  0
   12.0513    9.3450    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
   12.0513    9.9666    0.0000 O   0  0
   12.6700    8.9877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010332

> <Synonyms>
LMST04010332

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010332

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
28589

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3303    6.9382    0.0000 C   0  0
    5.5548    6.4904    0.0000 C   0  0
    5.5548    5.5949    0.0000 C   0  0
    6.3303    5.1471    0.0000 C   0  0
    7.1058    5.5949    0.0000 C   0  0  1  0  0  0
    7.8813    5.1471    0.0000 C   0  0
    8.6570    5.5949    0.0000 C   0  0
    8.6570    6.4904    0.0000 C   0  0
    7.8813    6.9382    0.0000 C   0  0  1  0  0  0
    7.1058    6.4904    0.0000 C   0  0  1  0  0  0
    7.8813    7.8337    0.0000 C   0  0
    8.6570    8.2815    0.0000 C   0  0
    9.4324    7.8337    0.0000 C   0  0  1  0  0  0
    9.4324    6.9382    0.0000 C   0  0  1  0  0  0
   10.9836    6.9382    0.0000 C   0  0
   10.9836    7.8337    0.0000 C   0  0
   10.2080    8.2815    0.0000 C   0  0  2  0  0  0
    9.4324    8.5278    0.0000 C   0  0
    7.1058    7.1174    0.0000 C   0  0
   10.2080    8.9979    0.0000 C   0  0  2  0  0  0
    9.4788    9.1933    0.0000 C   0  0
   10.8285    9.3561    0.0000 C   0  0
   11.4489    8.9979    0.0000 C   0  0
   12.0693    9.3561    0.0000 C   0  0
    5.0000    5.2747    0.0000 O   0  0
   12.0693    9.9792    0.0000 O   0  0
   12.6896    8.9979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010333

> <Synonyms>
LMST04010333

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010333

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28590

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  2  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  2  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010334

> <Synonyms>
LMST04010334

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010334

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28591

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3331    6.7949    0.0000 C   0  0
    5.5559    6.3461    0.0000 C   0  0
    5.5559    5.4488    0.0000 C   0  0  1  0  0  0
    6.3331    5.0000    0.0000 C   0  0
    7.1102    5.4488    0.0000 C   0  0
    7.8873    5.0000    0.0000 C   0  0
    8.6646    5.4488    0.0000 C   0  0
    8.6646    6.3461    0.0000 C   0  0  2  0  0  0
    7.8873    6.7949    0.0000 C   0  0  1  0  0  0
    7.1102    6.3461    0.0000 C   0  0  1  0  0  0
    7.8873    7.6922    0.0000 C   0  0
    8.6646    8.1410    0.0000 C   0  0
    9.4416    7.6922    0.0000 C   0  0  1  0  0  0
    9.4416    6.7949    0.0000 C   0  0  1  0  0  0
   10.9960    6.7949    0.0000 C   0  0
   10.9960    7.6922    0.0000 C   0  0
   10.2189    8.1410    0.0000 C   0  0  2  0  0  0
    9.4416    8.3878    0.0000 C   0  0
    7.1102    6.9745    0.0000 C   0  0
   10.2189    8.8588    0.0000 C   0  0  2  0  0  0
    9.4881    9.0546    0.0000 C   0  0
   10.8406    9.2178    0.0000 C   0  0
   11.4623    8.8588    0.0000 C   0  0
   12.0840    9.2178    0.0000 C   0  0
    5.0000    5.1279    0.0000 O   0  0
    6.7839    7.4759    0.0000 O   0  0
   12.0840    9.8422    0.0000 O   0  0
   12.7056    8.8588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 19 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010335

> <Synonyms>
LMST04010335

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010335

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@]12C

> <MMDid>
28592

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3346    6.9445    0.0000 C   0  0
    5.5566    6.4952    0.0000 C   0  0
    5.5566    5.5968    0.0000 C   0  0  2  0  0  0
    6.3346    5.1475    0.0000 C   0  0
    7.1126    5.5968    0.0000 C   0  0  1  0  0  0
    7.8907    5.1475    0.0000 C   0  0
    8.6688    5.5968    0.0000 C   0  0
    8.6688    6.4952    0.0000 C   0  0  2  0  0  0
    7.8907    6.9445    0.0000 C   0  0
    7.1126    6.4952    0.0000 C   0  0  1  0  0  0
    7.8907    7.8429    0.0000 C   0  0
    8.6688    8.2922    0.0000 C   0  0
    9.4467    7.8429    0.0000 C   0  0  1  0  0  0
    9.4467    6.9445    0.0000 C   0  0  1  0  0  0
   11.0029    6.9445    0.0000 C   0  0
   11.0029    7.8429    0.0000 C   0  0
   10.2249    8.2922    0.0000 C   0  0  2  0  0  0
    9.4467    8.5392    0.0000 C   0  0
    7.1126    7.1243    0.0000 C   0  0
   10.2249    9.0108    0.0000 C   0  0  2  0  0  0
    9.4932    9.2068    0.0000 C   0  0
   10.8473    9.3702    0.0000 C   0  0
   11.4697    9.0108    0.0000 C   0  0
   12.0922    9.3702    0.0000 C   0  0
    5.0000    5.2756    0.0000 O   0  0
    7.1314    8.2813    0.0000 O   0  0
    8.6688    8.9640    0.0000 O   0  0
   12.0922    9.9953    0.0000 O   0  0
   12.7145    9.0108    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010336

> <Synonyms>
LMST04010336

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010336

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O)C(=O)[C@]12C

> <MMDid>
28593

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0  1  0  0  0
    8.6769    8.2994    0.0000 C   0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010337

> <Synonyms>
LMST04010337

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010337

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C(=O)[C@]12C

> <MMDid>
28594

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0  2  0  0  0
    8.6769    8.2994    0.0000 C   0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  1
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010338

> <Synonyms>
LMST04010338

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010338

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C(=O)[C@]12C

> <MMDid>
28595

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3440    7.3933    0.0000 C   0  0
    5.5605    6.9408    0.0000 C   0  0
    5.5605    6.0362    0.0000 C   0  0  1  0  0  0
    6.3440    5.5837    0.0000 C   0  0
    7.1275    6.0362    0.0000 C   0  0  2  0  0  0
    7.9110    5.5837    0.0000 C   0  0  1  0  0  0
    8.6946    6.0362    0.0000 C   0  0
    8.6946    6.9408    0.0000 C   0  0  2  0  0  0
    7.9110    7.3933    0.0000 C   0  0  1  0  0  0
    7.1275    6.9408    0.0000 C   0  0  1  0  0  0
    7.9110    8.2980    0.0000 C   0  0
    8.6946    8.7504    0.0000 C   0  0
    9.4780    8.2980    0.0000 C   0  0  1  0  0  0
    9.4780    7.3933    0.0000 C   0  0  1  0  0  0
   11.0451    7.3933    0.0000 C   0  0
   11.0451    8.2980    0.0000 C   0  0
   10.2616    8.7504    0.0000 C   0  0  2  0  0  0
    9.4780    8.9992    0.0000 C   0  0
    7.1275    7.5743    0.0000 C   0  0
   10.2616    9.4742    0.0000 C   0  0  2  0  0  0
    9.5248    9.6716    0.0000 C   0  0
   10.8884    9.8361    0.0000 C   0  0
   11.5153    9.4742    0.0000 C   0  0
   12.1421    9.8361    0.0000 C   0  0
    5.0000    5.7127    0.0000 O   0  0
    7.1275    5.4351    0.0000 O   0  0
    7.9110    5.0000    0.0000 O   0  0
   12.1421   10.4656    0.0000 O   0  0
   12.7688    9.4742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  5 26  1  6
  6 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010339

> <Synonyms>
LMST04010339

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010339

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28596

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3220    6.9261    0.0000 C   0  0
    5.5513    6.4811    0.0000 C   0  0
    5.5513    5.5912    0.0000 C   0  0  1  0  0  0
    6.3220    5.1462    0.0000 C   0  0
    7.0927    5.5912    0.0000 C   0  0  2  0  0  0
    7.8634    5.1462    0.0000 C   0  0
    8.6342    5.5912    0.0000 C   0  0
    8.6342    6.4811    0.0000 C   0  0  2  0  0  0
    7.8634    6.9261    0.0000 C   0  0  1  0  0  0
    7.0927    6.4811    0.0000 C   0  0  1  0  0  0
    7.8634    7.8160    0.0000 C   0  0
    8.6342    8.2611    0.0000 C   0  0
    9.4047    7.8160    0.0000 C   0  0  1  0  0  0
    9.4047    6.9261    0.0000 C   0  0  1  0  0  0
   10.9462    6.9261    0.0000 C   0  0
   10.9462    7.8160    0.0000 C   0  0
   10.1755    8.2611    0.0000 C   0  0
    9.4047    8.5058    0.0000 C   0  0
    7.0927    7.1042    0.0000 C   0  0
   10.1755    8.9730    0.0000 C   0  0  2  0  0  0
    9.4508    9.1671    0.0000 C   0  0
   10.7921    9.3289    0.0000 C   0  0
   11.4086    8.9730    0.0000 C   0  0
   12.0252    9.3289    0.0000 C   0  0
    5.0000    5.2730    0.0000 O   0  0
   12.0252    9.9482    0.0000 O   0  0
   12.6416    8.9730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010340

> <Synonyms>
LMST04010340

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010340

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28597

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3111    6.7653    0.0000 C   0  0
    5.5467    6.3239    0.0000 C   0  0
    5.5467    5.4414    0.0000 C   0  0  1  0  0  0
    6.3111    5.0000    0.0000 C   0  0
    7.0754    5.4414    0.0000 C   0  0
    7.8397    5.0000    0.0000 C   0  0
    8.6041    5.4414    0.0000 C   0  0
    8.6041    6.3239    0.0000 C   0  0  2  0  0  0
    7.8397    6.7653    0.0000 C   0  0  1  0  0  0
    7.0754    6.3239    0.0000 C   0  0  1  0  0  0
    7.8397    7.6478    0.0000 C   0  0
    8.6041    8.0891    0.0000 C   0  0
    9.3683    7.6478    0.0000 C   0  0  1  0  0  0
    9.3683    6.7653    0.0000 C   0  0  1  0  0  0
   10.8971    6.7653    0.0000 C   0  0
   10.8971    7.6478    0.0000 C   0  0
   10.1327    8.0891    0.0000 C   0  0
    9.3683    8.3319    0.0000 C   0  0
    7.0754    6.9419    0.0000 C   0  0
   10.1327    8.7952    0.0000 C   0  0  2  0  0  0
    9.4140    8.9877    0.0000 C   0  0
   10.7442    9.1482    0.0000 C   0  0
   11.3557    8.7952    0.0000 C   0  0
   11.9671    9.1482    0.0000 C   0  0
    5.0000    5.1258    0.0000 O   0  0
   11.9671    9.7623    0.0000 O   0  0
   12.5785    8.7952    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010341

> <Synonyms>
LMST04010341

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010341

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28598

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3145    6.7699    0.0000 C   0  0  1  0  0  0
    5.5482    6.3273    0.0000 C   0  0
    5.5482    5.4425    0.0000 C   0  0  1  0  0  0
    6.3145    5.0000    0.0000 C   0  0
    7.0808    5.4425    0.0000 C   0  0
    7.8471    5.0000    0.0000 C   0  0
    8.6135    5.4425    0.0000 C   0  0
    8.6135    6.3273    0.0000 C   0  0  2  0  0  0
    7.8471    6.7699    0.0000 C   0  0  1  0  0  0
    7.0808    6.3273    0.0000 C   0  0  1  0  0  0
    7.8471    7.6547    0.0000 C   0  0
    8.6135    8.0972    0.0000 C   0  0
    9.3797    7.6547    0.0000 C   0  0  1  0  0  0
    9.3797    6.7699    0.0000 C   0  0  1  0  0  0
   10.9124    6.7699    0.0000 C   0  0
   10.9124    7.6547    0.0000 C   0  0
   10.1461    8.0972    0.0000 C   0  0
    9.3797    8.3405    0.0000 C   0  0
    7.0808    6.9469    0.0000 C   0  0
   10.1461    8.8050    0.0000 C   0  0  2  0  0  0
    9.4255    8.9981    0.0000 C   0  0
   10.7592    9.1590    0.0000 C   0  0
   11.3722    8.8050    0.0000 C   0  0
   11.9853    9.1590    0.0000 C   0  0
    6.3145    7.5218    0.0000 O   0  0
    5.0000    5.1261    0.0000 O   0  0
   11.9853    9.7747    0.0000 O   0  0
   12.5982    8.8050    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 25  1  6
  3 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010342

> <Synonyms>
LMST04010342

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010342

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28599

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7763    6.9400    0.0000 C   0  0
    5.0000    6.4918    0.0000 C   0  0
    5.0000    5.5955    0.0000 C   0  0
    5.7763    5.1472    0.0000 C   0  0
    6.5525    5.5955    0.0000 C   0  0  1  0  0  0
    7.3288    5.1472    0.0000 C   0  0
    8.1051    5.5955    0.0000 C   0  0
    8.1051    6.4918    0.0000 C   0  0  2  0  0  0
    7.3288    6.9400    0.0000 C   0  0  1  0  0  0
    6.5525    6.4918    0.0000 C   0  0  1  0  0  0
    7.3288    7.8363    0.0000 C   0  0
    8.1051    8.2846    0.0000 C   0  0
    8.8813    7.8363    0.0000 C   0  0  1  0  0  0
    8.8813    6.9400    0.0000 C   0  0  1  0  0  0
   10.4339    6.9400    0.0000 C   0  0  2  0  0  0
   10.4339    7.8363    0.0000 C   0  0
    9.6576    8.2846    0.0000 C   0  0  2  0  0  0
    8.8813    8.5311    0.0000 C   0  0
    6.5525    7.1194    0.0000 C   0  0
    9.6576    9.0016    0.0000 C   0  0  2  0  0  0
    8.9277    9.1972    0.0000 C   0  0
   10.2786    9.3602    0.0000 C   0  0
   10.8996    9.0016    0.0000 C   0  0
   11.5206    9.3602    0.0000 C   0  0
   10.9639    6.5186    0.0000 O   0  0
   11.5206    9.9839    0.0000 O   0  0
   12.1415    9.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 15 25  1  6
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010343

> <Synonyms>
LMST04010343

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010343

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28600

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7763    6.9400    0.0000 C   0  0
    5.0000    6.4918    0.0000 C   0  0
    5.0000    5.5955    0.0000 C   0  0
    5.7763    5.1472    0.0000 C   0  0
    6.5525    5.5955    0.0000 C   0  0  1  0  0  0
    7.3288    5.1472    0.0000 C   0  0
    8.1051    5.5955    0.0000 C   0  0
    8.1051    6.4918    0.0000 C   0  0  2  0  0  0
    7.3288    6.9400    0.0000 C   0  0  1  0  0  0
    6.5525    6.4918    0.0000 C   0  0  1  0  0  0
    7.3288    7.8363    0.0000 C   0  0
    8.1051    8.2846    0.0000 C   0  0
    8.8813    7.8363    0.0000 C   0  0  1  0  0  0
    8.8813    6.9400    0.0000 C   0  0  1  0  0  0
   10.4339    6.9400    0.0000 C   0  0
   10.4339    7.8363    0.0000 C   0  0
    9.6576    8.2846    0.0000 C   0  0  2  0  0  0
    8.8813    8.5311    0.0000 C   0  0
    6.5525    7.1194    0.0000 C   0  0
    9.6576    9.0016    0.0000 C   0  0  2  0  0  0
    8.9277    9.1972    0.0000 C   0  0
   10.2786    9.3602    0.0000 C   0  0
   10.8996    9.0016    0.0000 C   0  0
   11.5206    9.3602    0.0000 C   0  0
   10.9639    6.5186    0.0000 O   0  0
   11.5206    9.9839    0.0000 O   0  0
   12.1415    9.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 15 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010344

> <Synonyms>
LMST04010344

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010344

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28601

> <Molecular_Formula>
C24H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.282095

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 23 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010345

> <Synonyms>
LMST04010345

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010345

> <Canonical_Smiles>
C[C@H](CC(=O)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <MMDid>
28602

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  2  0  0  0
   12.1587    9.4112    0.0000 C   0  0
   11.5290    8.4360    0.0000 O   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 23 25  1  6
  3 26  2  0
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010346

> <Synonyms>
LMST04010346

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010346

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <MMDid>
28603

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3343    6.9440    0.0000 C   0  0
    5.5564    6.4949    0.0000 C   0  0
    5.5564    5.5967    0.0000 C   0  0  2  0  0  0
    6.3343    5.1475    0.0000 C   0  0
    7.1121    5.5967    0.0000 C   0  0  1  0  0  0
    7.8900    5.1475    0.0000 C   0  0
    8.6680    5.5967    0.0000 C   0  0
    8.6680    6.4949    0.0000 C   0  0  2  0  0  0
    7.8900    6.9440    0.0000 C   0  0  1  0  0  0
    7.1121    6.4949    0.0000 C   0  0  1  0  0  0
    7.8900    7.8422    0.0000 C   0  0
    8.6680    8.2914    0.0000 C   0  0  1  0  0  0
    9.4457    7.8422    0.0000 C   0  0  1  0  0  0
    9.4457    6.9440    0.0000 C   0  0
   11.0015    6.9440    0.0000 C   0  0
   11.0015    7.8422    0.0000 C   0  0
   10.2237    8.2914    0.0000 C   0  0  2  0  0  0
    9.4457    8.5384    0.0000 C   0  0
    7.1121    7.1238    0.0000 C   0  0
   10.2237    9.0099    0.0000 C   0  0  2  0  0  0
    9.4922    9.2059    0.0000 C   0  0
   10.8460    9.3692    0.0000 C   0  0
   11.4682    9.0099    0.0000 C   0  0
   12.0905    9.3692    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6680    8.9631    0.0000 O   0  0
   12.0905    9.9942    0.0000 O   0  0
   12.7127    9.0099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010347

> <Synonyms>
LMST04010347

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010347

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28604

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3314    6.9399    0.0000 C   0  0
    5.5552    6.4917    0.0000 C   0  0
    5.5552    5.5954    0.0000 C   0  0  2  0  0  0
    6.3314    5.1472    0.0000 C   0  0
    7.1077    5.5954    0.0000 C   0  0  1  0  0  0
    7.8839    5.1472    0.0000 C   0  0
    8.6602    5.5954    0.0000 C   0  0
    8.6602    6.4917    0.0000 C   0  0
    7.8839    6.9399    0.0000 C   0  0  1  0  0  0
    7.1077    6.4917    0.0000 C   0  0  1  0  0  0
    7.8839    7.8362    0.0000 C   0  0
    8.6602    8.2844    0.0000 C   0  0  1  0  0  0
    9.4363    7.8362    0.0000 C   0  0  1  0  0  0
    9.4363    6.9399    0.0000 C   0  0
   10.9888    6.9399    0.0000 C   0  0
   10.9888    7.8362    0.0000 C   0  0
   10.2126    8.2844    0.0000 C   0  0  2  0  0  0
    9.4363    8.5309    0.0000 C   0  0
    7.1077    7.1193    0.0000 C   0  0
   10.2126    9.0014    0.0000 C   0  0  2  0  0  0
    9.4827    9.1969    0.0000 C   0  0
   10.8336    9.3599    0.0000 C   0  0
   11.4545    9.0014    0.0000 C   0  0
   12.0755    9.3599    0.0000 C   0  0
    5.0000    5.2750    0.0000 O   0  0
    8.6602    8.9547    0.0000 O   0  0
   12.0755    9.9836    0.0000 O   0  0
   12.6963    9.0014    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010348

> <Synonyms>
LMST04010348

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010348

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28605

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3281    6.9350    0.0000 C   0  0
    5.5538    6.4879    0.0000 C   0  0
    5.5538    5.5939    0.0000 C   0  0  2  0  0  0
    6.3281    5.1468    0.0000 C   0  0
    7.1023    5.5939    0.0000 C   0  0  1  0  0  0
    7.8766    5.1468    0.0000 C   0  0
    8.6509    5.5939    0.0000 C   0  0
    8.6509    6.4879    0.0000 C   0  0
    7.8766    6.9350    0.0000 C   0  0
    7.1023    6.4879    0.0000 C   0  0  1  0  0  0
    7.8766    7.8290    0.0000 C   0  0
    8.6509    8.2761    0.0000 C   0  0  1  0  0  0
    9.4251    7.8290    0.0000 C   0  0  1  0  0  0
    9.4251    6.9350    0.0000 C   0  0
   10.9737    6.9350    0.0000 C   0  0
   10.9737    7.8290    0.0000 C   0  0
   10.1994    8.2761    0.0000 C   0  0  2  0  0  0
    9.4251    8.5220    0.0000 C   0  0
    7.1023    7.1139    0.0000 C   0  0
   10.1994    8.9913    0.0000 C   0  0  2  0  0  0
    9.4713    9.1864    0.0000 C   0  0
   10.8188    9.3489    0.0000 C   0  0
   11.4382    8.9913    0.0000 C   0  0
   12.0576    9.3489    0.0000 C   0  0
    5.0000    5.2743    0.0000 O   0  0
    8.6509    8.9447    0.0000 O   0  0
   12.0576    9.9710    0.0000 O   0  0
   12.6769    8.9913    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010349

> <Synonyms>
LMST04010349

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010349

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC=C2C3=C(C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28606

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010350

> <Synonyms>
LMST04010350

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010350

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C=C[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28607

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010351

> <Synonyms>
LMST04010351

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010351

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28608

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7815    7.3872    0.0000 C   0  0
    5.0000    6.9359    0.0000 C   0  0
    5.0000    6.0335    0.0000 C   0  0
    5.7815    5.5822    0.0000 C   0  0
    6.5630    6.0335    0.0000 C   0  0  1  0  0  0
    7.3446    5.5822    0.0000 C   0  0  1  0  0  0
    8.1262    6.0335    0.0000 C   0  0  2  0  0  0
    8.1262    6.9359    0.0000 C   0  0  2  0  0  0
    7.3446    7.3872    0.0000 C   0  0  1  0  0  0
    6.5630    6.9359    0.0000 C   0  0  1  0  0  0
    7.3446    8.2896    0.0000 C   0  0
    8.1262    8.7409    0.0000 C   0  0
    8.9076    8.2896    0.0000 C   0  0  1  0  0  0
    8.9076    7.3872    0.0000 C   0  0  1  0  0  0
   10.4708    7.3872    0.0000 C   0  0
   10.4708    8.2896    0.0000 C   0  0
    9.6892    8.7409    0.0000 C   0  0  2  0  0  0
    8.9076    8.9891    0.0000 C   0  0
    6.5630    7.5678    0.0000 C   0  0
    9.6892    9.4628    0.0000 C   0  0  2  0  0  0
    8.9543    9.6597    0.0000 C   0  0
   10.3145    9.8238    0.0000 C   0  0
   10.9397    9.4628    0.0000 C   0  0
   11.5649    9.8238    0.0000 C   0  0
    7.3446    5.0000    0.0000 O   0  0
    8.7120    5.6100    0.0000 O   0  0
   11.5649   10.4517    0.0000 O   0  0
   12.1900    9.4628    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010352

> <Synonyms>
LMST04010352

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010352

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28609

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7815    7.3872    0.0000 C   0  0
    5.0000    6.9359    0.0000 C   0  0
    5.0000    6.0335    0.0000 C   0  0
    5.7815    5.5822    0.0000 C   0  0
    6.5630    6.0335    0.0000 C   0  0  1  0  0  0
    7.3446    5.5822    0.0000 C   0  0  1  0  0  0
    8.1262    6.0335    0.0000 C   0  0  1  0  0  0
    8.1262    6.9359    0.0000 C   0  0  2  0  0  0
    7.3446    7.3872    0.0000 C   0  0  1  0  0  0
    6.5630    6.9359    0.0000 C   0  0  1  0  0  0
    7.3446    8.2896    0.0000 C   0  0
    8.1262    8.7409    0.0000 C   0  0
    8.9076    8.2896    0.0000 C   0  0  1  0  0  0
    8.9076    7.3872    0.0000 C   0  0  1  0  0  0
   10.4708    7.3872    0.0000 C   0  0
   10.4708    8.2896    0.0000 C   0  0
    9.6892    8.7409    0.0000 C   0  0  2  0  0  0
    8.9076    8.9891    0.0000 C   0  0
    6.5630    7.5678    0.0000 C   0  0
    9.6892    9.4628    0.0000 C   0  0  2  0  0  0
    8.9543    9.6597    0.0000 C   0  0
   10.3145    9.8238    0.0000 C   0  0
   10.9397    9.4628    0.0000 C   0  0
   11.5649    9.8238    0.0000 C   0  0
    7.3446    5.0000    0.0000 O   0  0
    8.7120    5.6100    0.0000 O   0  0
   11.5649   10.4517    0.0000 O   0  0
   12.1900    9.4628    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
  7 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010353

> <Synonyms>
LMST04010353

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010353

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28610

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3355    6.9458    0.0000 C   0  0
    5.5569    6.4962    0.0000 C   0  0
    5.5569    5.5972    0.0000 C   0  0  2  0  0  0
    6.3355    5.1477    0.0000 C   0  0
    7.1141    5.5972    0.0000 C   0  0  1  0  0  0
    7.8926    5.1477    0.0000 C   0  0
    8.6713    5.5972    0.0000 C   0  0  2  0  0  0
    8.6713    6.4962    0.0000 C   0  0  2  0  0  0
    7.8926    6.9458    0.0000 C   0  0  1  0  0  0
    7.1141    6.4962    0.0000 C   0  0  1  0  0  0
    7.8926    7.8448    0.0000 C   0  0
    8.6713    8.2944    0.0000 C   0  0
    9.4498    7.8448    0.0000 C   0  0  1  0  0  0
    9.4498    6.9458    0.0000 C   0  0  1  0  0  0
   11.0070    6.9458    0.0000 C   0  0
   11.0070    7.8448    0.0000 C   0  0
   10.2285    8.2944    0.0000 C   0  0  2  0  0  0
    9.4498    8.5416    0.0000 C   0  0
    7.1141    7.1257    0.0000 C   0  0
   10.2285    9.0136    0.0000 C   0  0  2  0  0  0
    9.4963    9.2097    0.0000 C   0  0
   10.8513    9.3732    0.0000 C   0  0
   11.4742    9.0136    0.0000 C   0  0
   12.0970    9.3732    0.0000 C   0  0
    5.0000    5.2758    0.0000 O   0  0
    9.2549    5.1753    0.0000 O   0  0
    7.1328    8.2835    0.0000 O   0  0
   12.0970    9.9988    0.0000 O   0  0
   12.7198    9.0136    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 11 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010354

> <Synonyms>
LMST04010354

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010354

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

> <MMDid>
28611

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3381    6.9496    0.0000 C   0  0
    5.5580    6.4991    0.0000 C   0  0
    5.5580    5.5984    0.0000 C   0  0  2  0  0  0
    6.3381    5.1479    0.0000 C   0  0
    7.1182    5.5984    0.0000 C   0  0  1  0  0  0
    7.8983    5.1479    0.0000 C   0  0
    8.6785    5.5984    0.0000 C   0  0
    8.6785    6.4991    0.0000 C   0  0
    7.8983    6.9496    0.0000 C   0  0  1  0  0  0
    7.1182    6.4991    0.0000 C   0  0  1  0  0  0
    7.8983    7.8504    0.0000 C   0  0
    8.6785    8.3008    0.0000 C   0  0  1  0  0  0
    9.4585    7.8504    0.0000 C   0  0  1  0  0  0
    9.4585    6.9496    0.0000 C   0  0
   11.0188    6.9496    0.0000 C   0  0
   11.0188    7.8504    0.0000 C   0  0
   10.2387    8.3008    0.0000 C   0  0  2  0  0  0
    9.4585    8.5486    0.0000 C   0  0
    7.1182    7.1299    0.0000 C   0  0
   10.2387    9.0214    0.0000 C   0  0  2  0  0  0
    9.5051    9.2179    0.0000 C   0  0
   10.8627    9.3817    0.0000 C   0  0
   11.4868    9.0214    0.0000 C   0  0
   12.1109    9.3817    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    8.6785    8.9745    0.0000 O   0  0
   11.5514    6.5261    0.0000 O   0  0
   12.1109   10.0085    0.0000 O   0  0
   12.7349    9.0214    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 15 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010357

> <Synonyms>
LMST04010357

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010357

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC(=O)C2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28612

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3381    6.9496    0.0000 C   0  0
    5.5580    6.4991    0.0000 C   0  0
    5.5580    5.5984    0.0000 C   0  0  2  0  0  0
    6.3381    5.1479    0.0000 C   0  0
    7.1182    5.5984    0.0000 C   0  0  1  0  0  0
    7.8983    5.1479    0.0000 C   0  0
    8.6785    5.5984    0.0000 C   0  0
    8.6785    6.4991    0.0000 C   0  0
    7.8983    6.9496    0.0000 C   0  0  1  0  0  0
    7.1182    6.4991    0.0000 C   0  0  1  0  0  0
    7.8983    7.8504    0.0000 C   0  0
    8.6785    8.3008    0.0000 C   0  0  1  0  0  0
    9.4585    7.8504    0.0000 C   0  0  1  0  0  0
    9.4585    6.9496    0.0000 C   0  0
   11.0188    6.9496    0.0000 C   0  0  1  0  0  0
   11.0188    7.8504    0.0000 C   0  0
   10.2387    8.3008    0.0000 C   0  0  2  0  0  0
    9.4585    8.5486    0.0000 C   0  0
    7.1182    7.1299    0.0000 C   0  0
   10.2387    9.0214    0.0000 C   0  0  2  0  0  0
    9.5051    9.2179    0.0000 C   0  0
   10.8627    9.3817    0.0000 C   0  0
   11.4868    9.0214    0.0000 C   0  0
   12.1109    9.3817    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    8.6785    8.9745    0.0000 O   0  0
   11.5514    6.5261    0.0000 O   0  0
   12.1109   10.0085    0.0000 O   0  0
   12.7349    9.0214    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 15 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010358

> <Synonyms>
LMST04010358

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010358

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)C2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28613

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3373    6.9484    0.0000 C   0  0
    5.5577    6.4982    0.0000 C   0  0
    5.5577    5.5980    0.0000 C   0  0  2  0  0  0
    6.3373    5.1478    0.0000 C   0  0
    7.1169    5.5980    0.0000 C   0  0  1  0  0  0
    7.8965    5.1478    0.0000 C   0  0
    8.6762    5.5980    0.0000 C   0  0
    8.6762    6.4982    0.0000 C   0  0
    7.8965    6.9484    0.0000 C   0  0  1  0  0  0
    7.1169    6.4982    0.0000 C   0  0  1  0  0  0
    7.8965    7.8486    0.0000 C   0  0
    8.6762    8.2988    0.0000 C   0  0
    9.4557    7.8486    0.0000 C   0  0  1  0  0  0
    9.4557    6.9484    0.0000 C   0  0  1  0  0  0
   11.0150    6.9484    0.0000 C   0  0
   11.0150    7.8486    0.0000 C   0  0
   10.2354    8.2988    0.0000 C   0  0  2  0  0  0
    9.4557    8.5464    0.0000 C   0  0
    7.1169    7.1286    0.0000 C   0  0
   10.2354    9.0189    0.0000 C   0  0  2  0  0  0
    9.5023    9.2153    0.0000 C   0  0
   10.8591    9.3790    0.0000 C   0  0
   11.4828    9.0189    0.0000 C   0  0
   12.1065    9.3790    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    8.6762    8.9720    0.0000 O   0  0
   12.1065   10.0054    0.0000 O   0  0
   12.7301    9.0189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010359

> <Synonyms>
LMST04010359

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010359

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28614

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3373    6.9484    0.0000 C   0  0
    5.5577    6.4982    0.0000 C   0  0
    5.5577    5.5980    0.0000 C   0  0
    6.3373    5.1478    0.0000 C   0  0
    7.1169    5.5980    0.0000 C   0  0  1  0  0  0
    7.8965    5.1478    0.0000 C   0  0
    8.6762    5.5980    0.0000 C   0  0
    8.6762    6.4982    0.0000 C   0  0
    7.8965    6.9484    0.0000 C   0  0  1  0  0  0
    7.1169    6.4982    0.0000 C   0  0  1  0  0  0
    7.8965    7.8486    0.0000 C   0  0
    8.6762    8.2988    0.0000 C   0  0
    9.4557    7.8486    0.0000 C   0  0  1  0  0  0
    9.4557    6.9484    0.0000 C   0  0  1  0  0  0
   11.0150    6.9484    0.0000 C   0  0
   11.0150    7.8486    0.0000 C   0  0
   10.2354    8.2988    0.0000 C   0  0  2  0  0  0
    9.4557    8.5464    0.0000 C   0  0
    7.1169    7.1286    0.0000 C   0  0
   10.2354    9.0189    0.0000 C   0  0  2  0  0  0
    9.5023    9.2153    0.0000 C   0  0
   10.8591    9.3790    0.0000 C   0  0
   11.4828    9.0189    0.0000 C   0  0
   12.1065    9.3790    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    8.6762    8.9720    0.0000 O   0  0
   12.1065   10.0054    0.0000 O   0  0
   12.7301    9.0189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010360

> <Synonyms>
LMST04010360

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010360

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28615

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7732    6.7859    0.0000 C   0  0
    5.0000    6.3393    0.0000 C   0  0
    5.0000    5.4465    0.0000 C   0  0
    5.7732    5.0000    0.0000 C   0  0
    6.5465    5.4465    0.0000 C   0  0
    7.3197    5.0000    0.0000 C   0  0
    8.0931    5.4465    0.0000 C   0  0
    8.0931    6.3393    0.0000 C   0  0  2  0  0  0
    7.3197    6.7859    0.0000 C   0  0  1  0  0  0
    6.5465    6.3393    0.0000 C   0  0  1  0  0  0
    7.3197    7.6787    0.0000 C   0  0
    8.0931    8.1252    0.0000 C   0  0
    8.8662    7.6787    0.0000 C   0  0  1  0  0  0
    8.8662    6.7859    0.0000 C   0  0  1  0  0  0
   10.4128    6.7859    0.0000 C   0  0
   10.4128    7.6787    0.0000 C   0  0
    9.6396    8.1252    0.0000 C   0  0  2  0  0  0
    8.8662    8.3708    0.0000 C   0  0
    6.5465    6.9645    0.0000 C   0  0
    9.6396    8.8395    0.0000 C   0  0  2  0  0  0
    8.9124    9.0343    0.0000 C   0  0
   10.2581    9.1966    0.0000 C   0  0
   10.8767    8.8395    0.0000 C   0  0
   11.4953    9.1966    0.0000 C   0  0
    8.6727    5.0275    0.0000 O   0  0
    8.0931    8.7929    0.0000 O   0  0
   11.4953    9.8179    0.0000 O   0  0
   12.1138    8.8395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010361

> <Synonyms>
LMST04010361

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010361

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCCCC4=CC3=O

> <MMDid>
28616

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010362

> <Synonyms>
LMST04010362

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010362

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)C=CC(=O)C[C@H]4CC3=O

> <MMDid>
28617

> <Molecular_Formula>
C24H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.224975

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    5.0000    5.1280    0.0000 O   0  0
    9.2518    5.0277    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010363

> <Synonyms>
LMST04010363

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010363

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C=C4CC3=O

> <MMDid>
28618

> <Molecular_Formula>
C24H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.224975

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    5.0000    5.1280    0.0000 O   0  0
    9.2518    5.0277    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010364

> <Synonyms>
LMST04010364

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010364

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4=CC3=O

> <MMDid>
28619

> <Molecular_Formula>
C24H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.224975

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    5.0000    5.1280    0.0000 O   0  0
    9.2518    5.0277    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010365

> <Synonyms>
LMST04010365

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010365

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)C=CC(=O)C=C4CC3=O

> <MMDid>
28620

> <Molecular_Formula>
C24H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.209325

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    5.0000    5.1280    0.0000 O   0  0
    9.2518    5.0277    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010366

> <Synonyms>
LMST04010366

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010366

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)C=CC(=O)CC4=CC3=O

> <MMDid>
28621

> <Molecular_Formula>
C24H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.209325

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3369    6.9479    0.0000 C   0  0
    5.5575    6.4978    0.0000 C   0  0
    5.5575    5.5979    0.0000 C   0  0  2  0  0  0
    6.3369    5.1478    0.0000 C   0  0
    7.1163    5.5979    0.0000 C   0  0  1  0  0  0
    7.8957    5.1478    0.0000 C   0  0
    8.6752    5.5979    0.0000 C   0  0
    8.6752    6.4978    0.0000 C   0  0  2  0  0  0
    7.8957    6.9479    0.0000 C   0  0
    7.1163    6.4978    0.0000 C   0  0  1  0  0  0
    7.8957    7.8478    0.0000 C   0  0
    8.6752    8.2979    0.0000 C   0  0  2  0  0  0
    9.4545    7.8478    0.0000 C   0  0  1  0  0  0
    9.4545    6.9479    0.0000 C   0  0  1  0  0  0
   11.0134    6.9479    0.0000 C   0  0
   11.0134    7.8478    0.0000 C   0  0
   10.2340    8.2979    0.0000 C   0  0  2  0  0  0
    9.4545    8.5454    0.0000 C   0  0
    7.1163    7.1280    0.0000 C   0  0
   10.2340    9.0178    0.0000 C   0  0  2  0  0  0
    9.5011    9.2142    0.0000 C   0  0
   10.8575    9.3778    0.0000 C   0  0
   11.4810    9.0178    0.0000 C   0  0
   12.1046    9.3778    0.0000 C   0  0
    5.0000    5.2761    0.0000 O   0  0
    8.6752    8.9709    0.0000 O   0  0
   12.1046   10.0041    0.0000 O   0  0
   12.7280    9.0178    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010367

> <Synonyms>
LMST04010367

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010367

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@@H](O)[C@]12C

> <MMDid>
28622

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3309    6.9392    0.0000 C   0  0
    5.5550    6.4911    0.0000 C   0  0
    5.5550    5.5952    0.0000 C   0  0  2  0  0  0
    6.3309    5.1471    0.0000 C   0  0
    7.1068    5.5952    0.0000 C   0  0  1  0  0  0
    7.8827    5.1471    0.0000 C   0  0
    8.6588    5.5952    0.0000 C   0  0
    8.6588    6.4911    0.0000 C   0  0  2  0  0  0
    7.8827    6.9392    0.0000 C   0  0  1  0  0  0
    7.1068    6.4911    0.0000 C   0  0  1  0  0  0
    7.8827    7.8351    0.0000 C   0  0  1  0  0  0
    8.6588    8.2831    0.0000 C   0  0
    9.4345    7.8351    0.0000 C   0  0  1  0  0  0
    9.4345    6.9392    0.0000 C   0  0  1  0  0  0
   10.9865    6.9392    0.0000 C   0  0
   10.9865    7.8351    0.0000 C   0  0
   10.2106    8.2831    0.0000 C   0  0  2  0  0  0
    9.4345    8.5295    0.0000 C   0  0
    7.1068    7.1185    0.0000 C   0  0
   10.2106    8.9998    0.0000 C   0  0  2  0  0  0
    9.4809    9.1953    0.0000 C   0  0
   10.8313    9.3582    0.0000 C   0  0
   11.4520    8.9998    0.0000 C   0  0
   12.0727    9.3582    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    7.1255    8.2723    0.0000 O   0  0
   12.0727    9.9816    0.0000 O   0  0
   12.6933    8.9998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010368

> <Synonyms>
LMST04010368

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010368

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C

> <MMDid>
28623

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3369    6.9479    0.0000 C   0  0
    5.5575    6.4978    0.0000 C   0  0
    5.5575    5.5979    0.0000 C   0  0
    6.3369    5.1478    0.0000 C   0  0
    7.1163    5.5979    0.0000 C   0  0  1  0  0  0
    7.8957    5.1478    0.0000 C   0  0
    8.6752    5.5979    0.0000 C   0  0
    8.6752    6.4978    0.0000 C   0  0  2  0  0  0
    7.8957    6.9479    0.0000 C   0  0
    7.1163    6.4978    0.0000 C   0  0  1  0  0  0
    7.8957    7.8478    0.0000 C   0  0
    8.6752    8.2979    0.0000 C   0  0  1  0  0  0
    9.4545    7.8478    0.0000 C   0  0  1  0  0  0
    9.4545    6.9479    0.0000 C   0  0  1  0  0  0
   11.0134    6.9479    0.0000 C   0  0
   11.0134    7.8478    0.0000 C   0  0
   10.2340    8.2979    0.0000 C   0  0  2  0  0  0
    9.4545    8.5454    0.0000 C   0  0
    7.1163    7.1280    0.0000 C   0  0
   10.2340    9.0178    0.0000 C   0  0  2  0  0  0
    9.5011    9.2142    0.0000 C   0  0
   10.8575    9.3778    0.0000 C   0  0
   11.4810    9.0178    0.0000 C   0  0
   12.1046    9.3778    0.0000 C   0  0
    8.6752    8.9709    0.0000 O   0  0
    5.0000    5.2761    0.0000 O   0  0
   12.1046   10.0041    0.0000 O   0  0
   12.7280    9.0178    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010369

> <Synonyms>
LMST04010369

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010369

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C[C@H](O)[C@]12C

> <MMDid>
28624

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0  1  0  0  0
    8.6769    8.2994    0.0000 C   0  0  1  0  0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010370

> <Synonyms>
LMST04010370

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010370

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@H](O)[C@]12C

> <MMDid>
28625

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0  1  0  0  0
    8.6769    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  6
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010371

> <Synonyms>
LMST04010371

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010371

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C

> <MMDid>
28626

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0  2  0  0  0
    8.6769    8.2994    0.0000 C   0  0  1  0  0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  1
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010372

> <Synonyms>
LMST04010372

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010372

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@H](O)[C@]12C

> <MMDid>
28627

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0  2  0  0  0
    8.6769    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  1  1
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010373

> <Synonyms>
LMST04010373

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010373

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C

> <MMDid>
28628

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0
    8.6769    8.2994    0.0000 C   0  0  1  0  0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 11 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010374

> <Synonyms>
LMST04010374

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010374

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)[C@H](O)[C@]12C

> <MMDid>
28629

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  2  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  7 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010375

> <Synonyms>
LMST04010375

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010375

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@@H]4CC3=O

> <MMDid>
28630

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3269    6.9333    0.0000 C   0  0
    5.5533    6.4866    0.0000 C   0  0
    5.5533    5.5934    0.0000 C   0  0
    6.3269    5.1467    0.0000 C   0  0
    7.1005    5.5934    0.0000 C   0  0  1  0  0  0
    7.8740    5.1467    0.0000 C   0  0
    8.6477    5.5934    0.0000 C   0  0
    8.6477    6.4866    0.0000 C   0  0
    7.8740    6.9333    0.0000 C   0  0
    7.1005    6.4866    0.0000 C   0  0  1  0  0  0
    7.8740    7.8265    0.0000 C   0  0
    8.6477    8.2732    0.0000 C   0  0
    9.4211    7.8265    0.0000 C   0  0  1  0  0  0
    9.4211    6.9333    0.0000 C   0  0  1  0  0  0
   10.9683    6.9333    0.0000 C   0  0
   10.9683    7.8265    0.0000 C   0  0
   10.1948    8.2732    0.0000 C   0  0  2  0  0  0
    9.4211    8.5188    0.0000 C   0  0
    7.1005    7.1120    0.0000 C   0  0
   10.1948    8.9877    0.0000 C   0  0  2  0  0  0
    9.4673    9.1826    0.0000 C   0  0
   10.8136    9.3450    0.0000 C   0  0
   11.4325    8.9877    0.0000 C   0  0
   12.0513    9.3450    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
   12.0513    9.9666    0.0000 O   0  0
   12.6700    8.9877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010376

> <Synonyms>
LMST04010376

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010376

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3

> <MMDid>
28631

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3241    6.9293    0.0000 C   0  0
    5.5522    6.4835    0.0000 C   0  0
    5.5522    5.5922    0.0000 C   0  0
    6.3241    5.1464    0.0000 C   0  0
    7.0961    5.5922    0.0000 C   0  0  1  0  0  0
    7.8680    5.1464    0.0000 C   0  0
    8.6401    5.5922    0.0000 C   0  0
    8.6401    6.4835    0.0000 C   0  0
    7.8680    6.9293    0.0000 C   0  0  1  0  0  0
    7.0961    6.4835    0.0000 C   0  0  1  0  0  0
    7.8680    7.8206    0.0000 C   0  0
    8.6401    8.2664    0.0000 C   0  0
    9.4119    7.8206    0.0000 C   0  0  1  0  0  0
    9.4119    6.9293    0.0000 C   0  0
   10.9559    6.9293    0.0000 C   0  0
   10.9559    7.8206    0.0000 C   0  0
   10.1840    8.2664    0.0000 C   0  0  2  0  0  0
    9.4119    8.5115    0.0000 C   0  0
    7.0961    7.1077    0.0000 C   0  0
   10.1840    8.9795    0.0000 C   0  0  2  0  0  0
    9.4581    9.1739    0.0000 C   0  0
   10.8016    9.3360    0.0000 C   0  0
   11.4191    8.9795    0.0000 C   0  0
   12.0367    9.3360    0.0000 C   0  0
    5.0000    5.2735    0.0000 O   0  0
   12.0367    9.9562    0.0000 O   0  0
   12.6541    8.9795    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010377

> <Synonyms>
LMST04010377

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010377

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28632

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010379

> <Synonyms>
LMST04010379

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010379

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28633

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3342    6.9439    0.0000 C   0  0
    5.5564    6.4947    0.0000 C   0  0
    5.5564    5.5966    0.0000 C   0  0  2  0  0  0
    6.3342    5.1475    0.0000 C   0  0
    7.1119    5.5966    0.0000 C   0  0  1  0  0  0
    7.8897    5.1475    0.0000 C   0  0
    8.6676    5.5966    0.0000 C   0  0
    8.6676    6.4947    0.0000 C   0  0
    7.8897    6.9439    0.0000 C   0  0
    7.1119    6.4947    0.0000 C   0  0  1  0  0  0
    7.8897    7.8419    0.0000 C   0  0
    8.6676    8.2911    0.0000 C   0  0
    9.4453    7.8419    0.0000 C   0  0  1  0  0  0
    9.4453    6.9439    0.0000 C   0  0  1  0  0  0
   11.0010    6.9439    0.0000 C   0  0
   11.0010    7.8419    0.0000 C   0  0
   10.2232    8.2911    0.0000 C   0  0  2  0  0  0
    9.4453    8.5381    0.0000 C   0  0
    7.1119    7.1236    0.0000 C   0  0
   10.2232    9.0095    0.0000 C   0  0  2  0  0  0
    9.4918    9.2055    0.0000 C   0  0
   10.8454    9.3688    0.0000 C   0  0
   11.4676    9.0095    0.0000 C   0  0
   12.0899    9.3688    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6676    8.9627    0.0000 O   0  0
   12.0899    9.9937    0.0000 O   0  0
   12.7120    9.0095    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010380

> <Synonyms>
LMST04010380

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010380

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(CC(=O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28634

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3314    6.9399    0.0000 C   0  0
    5.5552    6.4917    0.0000 C   0  0
    5.5552    5.5954    0.0000 C   0  0  2  0  0  0
    6.3314    5.1472    0.0000 C   0  0
    7.1077    5.5954    0.0000 C   0  0  1  0  0  0
    7.8839    5.1472    0.0000 C   0  0
    8.6602    5.5954    0.0000 C   0  0
    8.6602    6.4917    0.0000 C   0  0
    7.8839    6.9399    0.0000 C   0  0  1  0  0  0
    7.1077    6.4917    0.0000 C   0  0  1  0  0  0
    7.8839    7.8362    0.0000 C   0  0
    8.6602    8.2844    0.0000 C   0  0
    9.4363    7.8362    0.0000 C   0  0  1  0  0  0
    9.4363    6.9399    0.0000 C   0  0
   10.9888    6.9399    0.0000 C   0  0
   10.9888    7.8362    0.0000 C   0  0
   10.2126    8.2844    0.0000 C   0  0  2  0  0  0
    9.4363    8.5309    0.0000 C   0  0
    7.1077    7.1193    0.0000 C   0  0
   10.2126    9.0014    0.0000 C   0  0  2  0  0  0
    9.4827    9.1969    0.0000 C   0  0
   10.8336    9.3599    0.0000 C   0  0
   11.4545    9.0014    0.0000 C   0  0
   12.0755    9.3599    0.0000 C   0  0
    5.0000    5.2750    0.0000 O   0  0
    8.6602    8.9547    0.0000 O   0  0
   12.0755    9.9836    0.0000 O   0  0
   12.6963    9.0014    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010381

> <Synonyms>
LMST04010381

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010381

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28635

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3314    6.9399    0.0000 C   0  0
    5.5552    6.4917    0.0000 C   0  0
    5.5552    5.5954    0.0000 C   0  0
    6.3314    5.1472    0.0000 C   0  0
    7.1077    5.5954    0.0000 C   0  0  1  0  0  0
    7.8839    5.1472    0.0000 C   0  0
    8.6602    5.5954    0.0000 C   0  0
    8.6602    6.4917    0.0000 C   0  0
    7.8839    6.9399    0.0000 C   0  0  1  0  0  0
    7.1077    6.4917    0.0000 C   0  0  1  0  0  0
    7.8839    7.8362    0.0000 C   0  0
    8.6602    8.2844    0.0000 C   0  0
    9.4363    7.8362    0.0000 C   0  0  1  0  0  0
    9.4363    6.9399    0.0000 C   0  0
   10.9888    6.9399    0.0000 C   0  0
   10.9888    7.8362    0.0000 C   0  0
   10.2126    8.2844    0.0000 C   0  0  2  0  0  0
    9.4363    8.5309    0.0000 C   0  0
    7.1077    7.1193    0.0000 C   0  0
   10.2126    9.0014    0.0000 C   0  0  2  0  0  0
    9.4827    9.1969    0.0000 C   0  0
   10.8336    9.3599    0.0000 C   0  0
   11.4545    9.0014    0.0000 C   0  0
   12.0755    9.3599    0.0000 C   0  0
    5.0000    5.2750    0.0000 O   0  0
    8.6602    8.9547    0.0000 O   0  0
   12.0755    9.9836    0.0000 O   0  0
   12.6963    9.0014    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  2  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010382

> <Synonyms>
LMST04010382

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010382

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28636

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3419    6.9551    0.0000 C   0  0
    5.5596    6.5034    0.0000 C   0  0
    5.5596    5.6001    0.0000 C   0  0  2  0  0  0
    6.3419    5.1484    0.0000 C   0  0
    7.1241    5.6001    0.0000 C   0  0  1  0  0  0
    7.9064    5.1484    0.0000 C   0  0
    8.6888    5.6001    0.0000 C   0  0  2  0  0  0
    8.6888    6.5034    0.0000 C   0  0  2  0  0  0
    7.9064    6.9551    0.0000 C   0  0  1  0  0  0
    7.1241    6.5034    0.0000 C   0  0  1  0  0  0
    7.9064    7.8584    0.0000 C   0  0
    8.6888    8.3101    0.0000 C   0  0  2  0  0  0
    9.4710    7.8584    0.0000 C   0  0  1  0  0  0
    9.4710    6.9551    0.0000 C   0  0  1  0  0  0
   11.0357    6.9551    0.0000 C   0  0
   11.0357    7.8584    0.0000 C   0  0
   10.2534    8.3101    0.0000 C   0  0  2  0  0  0
    9.4710    8.5585    0.0000 C   0  0
    7.1241    7.1359    0.0000 C   0  0
   10.2534    9.0327    0.0000 C   0  0  2  0  0  0
    9.5177    9.2298    0.0000 C   0  0
   10.8792    9.3940    0.0000 C   0  0
   11.5050    9.0327    0.0000 C   0  0
   12.1309    9.3940    0.0000 C   0  0
    5.0000    5.2771    0.0000 O   0  0
    9.2752    5.1762    0.0000 O   0  0
    8.6888    8.9856    0.0000 O   0  0
    7.1430    8.2992    0.0000 O   0  0
   12.1309   10.0226    0.0000 O   0  0
   12.7566    9.0327    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  1
 11 28  2  0
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010383

> <Synonyms>
LMST04010383

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010383

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)[C@@H](O)[C@]12C

> <MMDid>
28637

> <Molecular_Formula>
C24H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.26684

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3342    6.9439    0.0000 C   0  0
    5.5564    6.4947    0.0000 C   0  0
    5.5564    5.5966    0.0000 C   0  0  2  0  0  0
    6.3342    5.1475    0.0000 C   0  0
    7.1119    5.5966    0.0000 C   0  0  1  0  0  0
    7.8897    5.1475    0.0000 C   0  0
    8.6676    5.5966    0.0000 C   0  0
    8.6676    6.4947    0.0000 C   0  0
    7.8897    6.9439    0.0000 C   0  0
    7.1119    6.4947    0.0000 C   0  0  1  0  0  0
    7.8897    7.8419    0.0000 C   0  0
    8.6676    8.2911    0.0000 C   0  0
    9.4453    7.8419    0.0000 C   0  0  1  0  0  0
    9.4453    6.9439    0.0000 C   0  0  1  0  0  0
   11.0010    6.9439    0.0000 C   0  0
   11.0010    7.8419    0.0000 C   0  0
   10.2232    8.2911    0.0000 C   0  0  2  0  0  0
    9.4453    8.5381    0.0000 C   0  0
    7.1119    7.1236    0.0000 C   0  0
   10.2232    9.0095    0.0000 C   0  0  2  0  0  0
    9.4918    9.2055    0.0000 C   0  0
   10.8454    9.3688    0.0000 C   0  0
   11.4676    9.0095    0.0000 C   0  0
   12.0899    9.3688    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6676    8.9627    0.0000 O   0  0
   12.0899    9.9937    0.0000 O   0  0
   12.7120    9.0095    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010384

> <Synonyms>
LMST04010384

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010384

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C

> <MMDid>
28638

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  2  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  2  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010385

> <Synonyms>
LMST04010385

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010385

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28639

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7752    6.9373    0.0000 C   0  0
    5.0000    6.4897    0.0000 C   0  0
    5.0000    5.5946    0.0000 C   0  0
    5.7752    5.1470    0.0000 C   0  0
    6.5503    5.5946    0.0000 C   0  0  1  0  0  0
    7.3255    5.1470    0.0000 C   0  0
    8.1008    5.5946    0.0000 C   0  0
    8.1008    6.4897    0.0000 C   0  0  2  0  0  0
    7.3255    6.9373    0.0000 C   0  0  1  0  0  0
    6.5503    6.4897    0.0000 C   0  0  1  0  0  0
    7.3255    7.8324    0.0000 C   0  0  2  0  0  0
    8.1008    8.2800    0.0000 C   0  0  2  0  0  0
    8.8758    7.8324    0.0000 C   0  0  1  0  0  0
    8.8758    6.9373    0.0000 C   0  0  1  0  0  0
   10.4263    6.9373    0.0000 C   0  0
   10.4263    7.8324    0.0000 C   0  0
    9.6511    8.2800    0.0000 C   0  0  2  0  0  0
    8.8758    8.5262    0.0000 C   0  0
    6.5503    7.1164    0.0000 C   0  0
    9.6511    8.9960    0.0000 C   0  0  2  0  0  0
    8.9221    9.1913    0.0000 C   0  0
   10.2712    9.3540    0.0000 C   0  0
   10.8913    8.9960    0.0000 C   0  0
   11.5115    9.3540    0.0000 C   0  0
    6.5690    8.2691    0.0000 O   0  0
    8.1008    8.9494    0.0000 O   0  0
   11.5115    9.9769    0.0000 O   0  0
   12.1315    8.9960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 11 25  1  1
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010386

> <Synonyms>
LMST04010386

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010386

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C

> <MMDid>
28640

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3399    6.9522    0.0000 C   0  0
    5.5588    6.5012    0.0000 C   0  0
    5.5588    5.5992    0.0000 C   0  0  2  0  0  0
    6.3399    5.1481    0.0000 C   0  0
    7.1210    5.5992    0.0000 C   0  0  1  0  0  0
    7.9022    5.1481    0.0000 C   0  0
    8.6834    5.5992    0.0000 C   0  0
    8.6834    6.5012    0.0000 C   0  0  2  0  0  0
    7.9022    6.9522    0.0000 C   0  0  1  0  0  0
    7.1210    6.5012    0.0000 C   0  0  1  0  0  0
    7.9022    7.8542    0.0000 C   0  0
    8.6834    8.3053    0.0000 C   0  0
    9.4644    7.8542    0.0000 C   0  0  1  0  0  0
    9.4644    6.9522    0.0000 C   0  0  1  0  0  0
   11.0268    6.9522    0.0000 C   0  0
   11.0268    7.8542    0.0000 C   0  0
   10.2457    8.3053    0.0000 C   0  0  2  0  0  0
    9.4644    8.5533    0.0000 C   0  0
    7.1210    7.1327    0.0000 C   0  0
   10.2457    9.0268    0.0000 C   0  0  2  0  0  0
    9.5111    9.2236    0.0000 C   0  0
   10.8706    9.3876    0.0000 C   0  0
   11.4955    9.0268    0.0000 C   0  0
   12.1204    9.3876    0.0000 C   0  0
    5.0000    5.2767    0.0000 O   0  0
    8.6834    8.9798    0.0000 O   0  0
   12.1204   10.0152    0.0000 O   0  0
   12.7452    9.0268    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010387

> <Synonyms>
LMST04010387

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010387

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28641

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  1  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010388

> <Synonyms>
LMST04010388

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010388

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@]12C

> <MMDid>
28642

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3248    6.9302    0.0000 C   0  0
    5.5524    6.4842    0.0000 C   0  0
    5.5524    5.5924    0.0000 C   0  0  1  0  0  0
    6.3248    5.1465    0.0000 C   0  0
    7.0971    5.5924    0.0000 C   0  0  1  0  0  0
    7.8694    5.1465    0.0000 C   0  0
    8.6418    5.5924    0.0000 C   0  0
    8.6418    6.4842    0.0000 C   0  0
    7.8694    6.9302    0.0000 C   0  0
    7.0971    6.4842    0.0000 C   0  0  1  0  0  0
    7.8694    7.8219    0.0000 C   0  0
    8.6418    8.2679    0.0000 C   0  0
    9.4140    7.8219    0.0000 C   0  0  1  0  0  0
    9.4140    6.9302    0.0000 C   0  0  1  0  0  0
   10.9587    6.9302    0.0000 C   0  0
   10.9587    7.8219    0.0000 C   0  0
   10.1864    8.2679    0.0000 C   0  0  2  0  0  0
    9.4140    8.5131    0.0000 C   0  0
    7.0971    7.1086    0.0000 C   0  0
   10.1864    8.9813    0.0000 C   0  0  2  0  0  0
    9.4601    9.1758    0.0000 C   0  0
   10.8042    9.3380    0.0000 C   0  0
   11.4221    8.9813    0.0000 C   0  0
   12.0399    9.3380    0.0000 C   0  0
    5.0000    5.2736    0.0000 O   0  0
    7.1156    8.2571    0.0000 O   0  0
   12.0399    9.9585    0.0000 O   0  0
   12.6576    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 11 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010389

> <Synonyms>
LMST04010389

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010389

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]4(C)CC[C@H](O)C[C@H]4CC3

> <MMDid>
28643

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3375    6.9488    0.0000 C   0  0
    5.5578    6.4985    0.0000 C   0  0
    5.5578    5.5982    0.0000 C   0  0  2  0  0  0
    6.3375    5.1479    0.0000 C   0  0
    7.1173    5.5982    0.0000 C   0  0  1  0  0  0
    7.8971    5.1479    0.0000 C   0  0
    8.6769    5.5982    0.0000 C   0  0
    8.6769    6.4985    0.0000 C   0  0  2  0  0  0
    7.8971    6.9488    0.0000 C   0  0  1  0  0  0
    7.1173    6.4985    0.0000 C   0  0  1  0  0  0
    7.8971    7.8491    0.0000 C   0  0
    8.6769    8.2994    0.0000 C   0  0
    9.4566    7.8491    0.0000 C   0  0  1  0  0  0
    9.4566    6.9488    0.0000 C   0  0  1  0  0  0
   11.0162    6.9488    0.0000 C   0  0
   11.0162    7.8491    0.0000 C   0  0
   10.2364    8.2994    0.0000 C   0  0  2  0  0  0
    9.4566    8.5471    0.0000 C   0  0
    7.1173    7.1290    0.0000 C   0  0
   10.2364    9.0197    0.0000 C   0  0  2  0  0  0
    9.5032    9.2162    0.0000 C   0  0
   10.8603    9.3799    0.0000 C   0  0
   11.4841    9.0197    0.0000 C   0  0
   12.1079    9.3799    0.0000 C   0  0
    5.0000    5.2762    0.0000 O   0  0
    7.1361    8.2885    0.0000 O   0  0
    8.6769    8.9728    0.0000 O   0  0
   12.1079   10.0064    0.0000 O   0  0
   12.7316    9.0197    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 11 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010390

> <Synonyms>
LMST04010390

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010390

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C(=O)[C@]12C

> <MMDid>
28644

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0  2  0  0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    9.2518    5.0277    0.0000 O   0  0
    5.0000    5.1280    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
  3 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010391

> <Synonyms>
LMST04010391

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010391

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28645

> <Molecular_Formula>
C24H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.224975

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3338    6.9434    0.0000 C   0  0
    5.5562    6.4944    0.0000 C   0  0
    5.5562    5.5965    0.0000 C   0  0  2  0  0  0
    6.3338    5.1475    0.0000 C   0  0
    7.1114    5.5965    0.0000 C   0  0  1  0  0  0
    7.8890    5.1475    0.0000 C   0  0
    8.6667    5.5965    0.0000 C   0  0
    8.6667    6.4944    0.0000 C   0  0
    7.8890    6.9434    0.0000 C   0  0
    7.1114    6.4944    0.0000 C   0  0  1  0  0  0
    7.8890    7.8413    0.0000 C   0  0
    8.6667    8.2903    0.0000 C   0  0
    9.4442    7.8413    0.0000 C   0  0  1  0  0  0
    9.4442    6.9434    0.0000 C   0  0  1  0  0  0
   10.9995    6.9434    0.0000 C   0  0
   10.9995    7.8413    0.0000 C   0  0
   10.2219    8.2903    0.0000 C   0  0  2  0  0  0
    9.4442    8.5372    0.0000 C   0  0
    7.1114    7.1231    0.0000 C   0  0
   10.2219    9.0086    0.0000 C   0  0  2  0  0  0
    9.4907    9.2045    0.0000 C   0  0
   10.8440    9.3677    0.0000 C   0  0
   11.4661    9.0086    0.0000 C   0  0
   12.0882    9.3677    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
   11.5305    6.5212    0.0000 O   0  0
   12.0882    9.9925    0.0000 O   0  0
   12.7101    9.0086    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 15 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010392

> <Synonyms>
LMST04010392

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010392

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
28646

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0  1  0  0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    8.6556    8.8027    0.0000 O   0  0
    5.0000    5.1276    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010393

> <Synonyms>
LMST04010393

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010393

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28647

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3277    6.7876    0.0000 C   0  0
    5.5537    6.3407    0.0000 C   0  0
    5.5537    5.4470    0.0000 C   0  0  1  0  0  0
    6.3277    5.0000    0.0000 C   0  0
    7.1017    5.4470    0.0000 C   0  0
    7.8757    5.0000    0.0000 C   0  0
    8.6498    5.4470    0.0000 C   0  0
    8.6498    6.3407    0.0000 C   0  0  2  0  0  0
    7.8757    6.7876    0.0000 C   0  0  1  0  0  0
    7.1017    6.3407    0.0000 C   0  0  1  0  0  0
    7.8757    7.6813    0.0000 C   0  0
    8.6498    8.1283    0.0000 C   0  0
    9.4237    7.6813    0.0000 C   0  0  1  0  0  0
    9.4237    6.7876    0.0000 C   0  0  1  0  0  0
   10.9718    6.7876    0.0000 C   0  0
   10.9718    7.6813    0.0000 C   0  0
   10.1978    8.1283    0.0000 C   0  0  2  0  0  0
    9.4237    8.3741    0.0000 C   0  0
    7.1017    6.9665    0.0000 C   0  0
   10.1978    8.8432    0.0000 C   0  0  2  0  0  0
    9.4699    9.0382    0.0000 C   0  0
   10.8170    9.2007    0.0000 C   0  0
   11.4362    8.8432    0.0000 C   0  0
   12.0554    9.2007    0.0000 C   0  0
    5.0000    5.1274    0.0000 O   0  0
    9.2300    5.0275    0.0000 O   0  0
   12.0554    9.8226    0.0000 O   0  0
   12.6745    8.8432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010394

> <Synonyms>
LMST04010394

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010394

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O

> <MMDid>
28648

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0  2  0  0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  1  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.7008    5.1755    0.0000 O   0  0
    8.1167    8.9697    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010395

> <Synonyms>
LMST04010395

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010395

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC=CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28649

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    5.0000    5.1276    0.0000 O   0  0
    8.6556    8.8027    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 12 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010396

> <Synonyms>
LMST04010396

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010396

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28650

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    5.7711    6.9272    0.0000 C   0  0
    5.0000    6.4819    0.0000 C   0  0
    5.0000    5.5915    0.0000 C   0  0
    5.7711    5.1462    0.0000 C   0  0
    6.5422    5.5915    0.0000 C   0  0  1  0  0  0
    7.3134    5.1462    0.0000 C   0  0
    8.0846    5.5915    0.0000 C   0  0
    8.0846    6.4819    0.0000 C   0  0  2  0  0  0
    7.3134    6.9272    0.0000 C   0  0  1  0  0  0
    6.5422    6.4819    0.0000 C   0  0  1  0  0  0
    7.3134    7.8176    0.0000 C   0  0  2  0  0  0
    8.0846    8.2629    0.0000 C   0  0
    8.8556    7.8176    0.0000 C   0  0  1  0  0  0
    8.8556    6.9272    0.0000 C   0  0  1  0  0  0
   10.3980    6.9272    0.0000 C   0  0
   10.3980    7.8176    0.0000 C   0  0
    9.6268    8.2629    0.0000 C   0  0  2  0  0  0
    8.8556    8.5078    0.0000 C   0  0
    6.5422    7.1054    0.0000 C   0  0
    9.6268    8.9752    0.0000 C   0  0  2  0  0  0
    8.9017    9.1695    0.0000 C   0  0
   10.2437    9.3313    0.0000 C   0  0
   10.8606    8.9752    0.0000 C   0  0
   11.4775    9.3313    0.0000 C   0  0
    6.5608    8.2521    0.0000 O   0  0
   11.4775    9.9509    0.0000 O   0  0
   12.0943    8.9752    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 11 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010397

> <Synonyms>
LMST04010397

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010397

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
28651

> <Molecular_Formula>
C24H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.297745

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7792    6.9473    0.0000 C   0  0
    5.0000    6.4974    0.0000 C   0  0
    5.0000    5.5977    0.0000 C   0  0
    5.7792    5.1478    0.0000 C   0  0
    6.5583    5.5977    0.0000 C   0  0  1  0  0  0
    7.3375    5.1478    0.0000 C   0  0
    8.1167    5.5977    0.0000 C   0  0
    8.1167    6.4974    0.0000 C   0  0  2  0  0  0
    7.3375    6.9473    0.0000 C   0  0  1  0  0  0
    6.5583    6.4974    0.0000 C   0  0  1  0  0  0
    7.3375    7.8470    0.0000 C   0  0
    8.1167    8.2969    0.0000 C   0  0  1  0  0  0
    8.8958    7.8470    0.0000 C   0  0  1  0  0  0
    8.8958    6.9473    0.0000 C   0  0  1  0  0  0
   10.4542    6.9473    0.0000 C   0  0
   10.4542    7.8470    0.0000 C   0  0
    9.6751    8.2969    0.0000 C   0  0  2  0  0  0
    8.8958    8.5443    0.0000 C   0  0
    6.5583    7.1273    0.0000 C   0  0
    9.6751    9.0166    0.0000 C   0  0  2  0  0  0
    8.9424    9.2129    0.0000 C   0  0
   10.2984    9.3765    0.0000 C   0  0
   10.9217    9.0166    0.0000 C   0  0
   11.5450    9.3765    0.0000 C   0  0
    8.1167    8.9697    0.0000 O   0  0
    8.7008    5.1755    0.0000 O   0  0
   11.5450   10.0025    0.0000 O   0  0
   12.1683    9.0166    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010398

> <Synonyms>
LMST04010398

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010398

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CCCC[C@H]4CC3=O

> <MMDid>
28652

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    8.6556    8.8027    0.0000 O   0  0
    5.0000    5.1276    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  1
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010399

> <Synonyms>
LMST04010399

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010399

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <MMDid>
28653

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3342    6.9439    0.0000 C   0  0
    5.5564    6.4947    0.0000 C   0  0
    5.5564    5.5966    0.0000 C   0  0  2  0  0  0
    6.3342    5.1475    0.0000 C   0  0
    7.1119    5.5966    0.0000 C   0  0  1  0  0  0
    7.8897    5.1475    0.0000 C   0  0
    8.6676    5.5966    0.0000 C   0  0
    8.6676    6.4947    0.0000 C   0  0
    7.8897    6.9439    0.0000 C   0  0
    7.1119    6.4947    0.0000 C   0  0  1  0  0  0
    7.8897    7.8419    0.0000 C   0  0
    8.6676    8.2911    0.0000 C   0  0  1  0  0  0
    9.4453    7.8419    0.0000 C   0  0  1  0  0  0
    9.4453    6.9439    0.0000 C   0  0  1  0  0  0
   11.0010    6.9439    0.0000 C   0  0
   11.0010    7.8419    0.0000 C   0  0
   10.2232    8.2911    0.0000 C   0  0  2  0  0  0
    9.4453    8.5381    0.0000 C   0  0
    7.1119    7.1236    0.0000 C   0  0
   10.2232    9.0095    0.0000 C   0  0  2  0  0  0
    9.4918    9.2055    0.0000 C   0  0
   10.8454    9.3688    0.0000 C   0  0
   11.4676    9.0095    0.0000 C   0  0
   12.0899    9.3688    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6676    8.9627    0.0000 O   0  0
   12.0899    9.9937    0.0000 O   0  0
   12.7120    9.0095    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010400

> <Synonyms>
LMST04010400

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010400

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](O)[C@]12C

> <MMDid>
28654

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3342    6.9439    0.0000 C   0  0
    5.5564    6.4947    0.0000 C   0  0
    5.5564    5.5966    0.0000 C   0  0  2  0  0  0
    6.3342    5.1475    0.0000 C   0  0
    7.1119    5.5966    0.0000 C   0  0  1  0  0  0
    7.8897    5.1475    0.0000 C   0  0
    8.6676    5.5966    0.0000 C   0  0
    8.6676    6.4947    0.0000 C   0  0
    7.8897    6.9439    0.0000 C   0  0
    7.1119    6.4947    0.0000 C   0  0  1  0  0  0
    7.8897    7.8419    0.0000 C   0  0
    8.6676    8.2911    0.0000 C   0  0  2  0  0  0
    9.4453    7.8419    0.0000 C   0  0  1  0  0  0
    9.4453    6.9439    0.0000 C   0  0  1  0  0  0
   11.0010    6.9439    0.0000 C   0  0
   11.0010    7.8419    0.0000 C   0  0
   10.2232    8.2911    0.0000 C   0  0  2  0  0  0
    9.4453    8.5381    0.0000 C   0  0
    7.1119    7.1236    0.0000 C   0  0
   10.2232    9.0095    0.0000 C   0  0  2  0  0  0
    9.4918    9.2055    0.0000 C   0  0
   10.8454    9.3688    0.0000 C   0  0
   11.4676    9.0095    0.0000 C   0  0
   12.0899    9.3688    0.0000 C   0  0
    5.0000    5.2755    0.0000 O   0  0
    8.6676    8.9627    0.0000 O   0  0
   12.0899    9.9937    0.0000 O   0  0
   12.7120    9.0095    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010401

> <Synonyms>
LMST04010401

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010401

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@@H](O)[C@]12C

> <MMDid>
28655

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3415    6.9546    0.0000 C   0  0
    5.5594    6.5029    0.0000 C   0  0
    5.5594    5.5999    0.0000 C   0  0  2  0  0  0
    6.3415    5.1483    0.0000 C   0  0
    7.1236    5.5999    0.0000 C   0  0  1  0  0  0
    7.9056    5.1483    0.0000 C   0  0
    8.6878    5.5999    0.0000 C   0  0  2  0  0  0
    8.6878    6.5029    0.0000 C   0  0  2  0  0  0
    7.9056    6.9546    0.0000 C   0  0
    7.1236    6.5029    0.0000 C   0  0  1  0  0  0
    7.9056    7.8576    0.0000 C   0  0
    8.6878    8.3092    0.0000 C   0  0  1  0  0  0
    9.4697    7.8576    0.0000 C   0  0  1  0  0  0
    9.4697    6.9546    0.0000 C   0  0  1  0  0  0
   11.0340    6.9546    0.0000 C   0  0
   11.0340    7.8576    0.0000 C   0  0
   10.2519    8.3092    0.0000 C   0  0  2  0  0  0
    9.4697    8.5575    0.0000 C   0  0
    7.1236    7.1353    0.0000 C   0  0
   10.2519    9.0316    0.0000 C   0  0  2  0  0  0
    9.5165    9.2286    0.0000 C   0  0
   10.8776    9.3928    0.0000 C   0  0
   11.5032    9.0316    0.0000 C   0  0
   12.1289    9.3928    0.0000 C   0  0
    5.0000    5.2770    0.0000 O   0  0
    9.2740    5.1761    0.0000 O   0  0
    8.6878    8.9845    0.0000 O   0  0
   12.1289   10.0212    0.0000 O   0  0
   12.7544    9.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010402

> <Synonyms>
LMST04010402

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010402

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](O)[C@]12C

> <MMDid>
28656

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3415    6.9546    0.0000 C   0  0
    5.5594    6.5029    0.0000 C   0  0
    5.5594    5.5999    0.0000 C   0  0  2  0  0  0
    6.3415    5.1483    0.0000 C   0  0
    7.1236    5.5999    0.0000 C   0  0  1  0  0  0
    7.9056    5.1483    0.0000 C   0  0
    8.6878    5.5999    0.0000 C   0  0  2  0  0  0
    8.6878    6.5029    0.0000 C   0  0  2  0  0  0
    7.9056    6.9546    0.0000 C   0  0
    7.1236    6.5029    0.0000 C   0  0  1  0  0  0
    7.9056    7.8576    0.0000 C   0  0
    8.6878    8.3092    0.0000 C   0  0  2  0  0  0
    9.4697    7.8576    0.0000 C   0  0  1  0  0  0
    9.4697    6.9546    0.0000 C   0  0  1  0  0  0
   11.0340    6.9546    0.0000 C   0  0
   11.0340    7.8576    0.0000 C   0  0
   10.2519    8.3092    0.0000 C   0  0  2  0  0  0
    9.4697    8.5575    0.0000 C   0  0
    7.1236    7.1353    0.0000 C   0  0
   10.2519    9.0316    0.0000 C   0  0  2  0  0  0
    9.5165    9.2286    0.0000 C   0  0
   10.8776    9.3928    0.0000 C   0  0
   11.5032    9.0316    0.0000 C   0  0
   12.1289    9.3928    0.0000 C   0  0
    5.0000    5.2770    0.0000 O   0  0
    9.2740    5.1761    0.0000 O   0  0
    8.6878    8.9845    0.0000 O   0  0
   12.1289   10.0212    0.0000 O   0  0
   12.7544    9.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  1
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010403

> <Synonyms>
LMST04010403

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010403

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3=C[C@@H](O)[C@]12C

> <MMDid>
28657

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3331    6.7949    0.0000 C   0  0
    5.5559    6.3461    0.0000 C   0  0
    5.5559    5.4488    0.0000 C   0  0  1  0  0  0
    6.3331    5.0000    0.0000 C   0  0
    7.1102    5.4488    0.0000 C   0  0
    7.8873    5.0000    0.0000 C   0  0
    8.6646    5.4488    0.0000 C   0  0
    8.6646    6.3461    0.0000 C   0  0  2  0  0  0
    7.8873    6.7949    0.0000 C   0  0  1  0  0  0
    7.1102    6.3461    0.0000 C   0  0  1  0  0  0
    7.8873    7.6922    0.0000 C   0  0
    8.6646    8.1410    0.0000 C   0  0
    9.4416    7.6922    0.0000 C   0  0  1  0  0  0
    9.4416    6.7949    0.0000 C   0  0  1  0  0  0
   10.9960    6.7949    0.0000 C   0  0
   10.9960    7.6922    0.0000 C   0  0
   10.2189    8.1410    0.0000 C   0  0  2  0  0  0
    9.4416    8.3878    0.0000 C   0  0
    7.1102    6.9745    0.0000 C   0  0
   10.2189    8.8588    0.0000 C   0  0  2  0  0  0
    9.4881    9.0546    0.0000 C   0  0
   10.8406    9.2178    0.0000 C   0  0
   11.4623    8.8588    0.0000 C   0  0
   12.0840    9.2178    0.0000 C   0  0
    5.0000    5.1279    0.0000 O   0  0
    6.7839    7.4759    0.0000 O   0  0
   12.0840    9.8422    0.0000 O   0  0
   12.7056    8.8588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 19 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010404

> <Synonyms>
LMST04010404

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010404

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C

> <MMDid>
28658

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3481    7.4006    0.0000 C   0  0
    5.5622    6.9467    0.0000 C   0  0
    5.5622    6.0393    0.0000 C   0  0  2  0  0  0
    6.3481    5.5855    0.0000 C   0  0
    7.1340    6.0393    0.0000 C   0  0  1  0  0  0
    7.9198    5.5855    0.0000 C   0  0
    8.7059    6.0393    0.0000 C   0  0
    8.7059    6.9467    0.0000 C   0  0
    7.9198    7.4006    0.0000 C   0  0  1  0  0  0
    7.1340    6.9467    0.0000 C   0  0  1  0  0  0
    7.9198    8.3080    0.0000 C   0  0
    8.7059    8.7618    0.0000 C   0  0  1  0  0  0
    9.4916    8.3080    0.0000 C   0  0  1  0  0  0
    9.4916    7.4006    0.0000 C   0  0  1  0  0  0
   11.0635    7.4006    0.0000 C   0  0
   11.0635    8.3080    0.0000 C   0  0
   10.2776    8.7618    0.0000 C   0  0  2  0  0  0
    9.4916    9.0114    0.0000 C   0  0
    7.1340    7.5822    0.0000 C   0  0
   10.2776    9.4878    0.0000 C   0  0  2  0  0  0
    9.5386    9.6858    0.0000 C   0  0
   10.9064    9.8508    0.0000 C   0  0
   11.5351    9.4878    0.0000 C   0  0
   12.1638    9.8508    0.0000 C   0  0
    5.0000    5.7148    0.0000 O   0  0
    8.7059    9.4405    0.0000 O   0  0
    7.9198    5.0000    0.0000 O   0  0
   12.1638   10.4822    0.0000 O   0  0
   12.7924    9.4878    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
 12 26  1  6
  6 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010405

> <Synonyms>
LMST04010405

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010405

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28659

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3339    7.3754    0.0000 C   0  0
    5.5563    6.9263    0.0000 C   0  0
    5.5563    6.0284    0.0000 C   0  0
    6.3339    5.5793    0.0000 C   0  0
    7.1116    6.0284    0.0000 C   0  0
    7.8892    5.5793    0.0000 C   0  0  2  0  0  0
    8.6670    6.0284    0.0000 C   0  0
    8.6670    6.9263    0.0000 C   0  0  2  0  0  0
    7.8892    7.3754    0.0000 C   0  0  1  0  0  0
    7.1116    6.9263    0.0000 C   0  0  1  0  0  0
    7.8892    8.2733    0.0000 C   0  0
    8.6670    8.7224    0.0000 C   0  0
    9.4445    8.2733    0.0000 C   0  0  1  0  0  0
    9.4445    7.3754    0.0000 C   0  0  1  0  0  0
   10.9999    7.3754    0.0000 C   0  0
   10.9999    8.2733    0.0000 C   0  0
   10.2223    8.7224    0.0000 C   0  0  2  0  0  0
    9.4445    8.9693    0.0000 C   0  0
    7.1116    7.5551    0.0000 C   0  0
   10.2223    9.4407    0.0000 C   0  0  2  0  0  0
    9.4910    9.6366    0.0000 C   0  0
   10.8444    9.7999    0.0000 C   0  0
   11.4665    9.4407    0.0000 C   0  0
   12.0886    9.7999    0.0000 C   0  0
    7.8892    5.0000    0.0000 O   0  0
    5.0000    5.7073    0.0000 O   0  0
   12.0886   10.4247    0.0000 O   0  0
   12.7106    9.4407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010406

> <Synonyms>
LMST04010406

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010406

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28660

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3298    6.7905    0.0000 C   0  0
    5.5545    6.3428    0.0000 C   0  0
    5.5545    5.4477    0.0000 C   0  0
    6.3298    5.0000    0.0000 C   0  0
    7.1050    5.4477    0.0000 C   0  0
    7.8803    5.0000    0.0000 C   0  0
    8.6556    5.4477    0.0000 C   0  0
    8.6556    6.3428    0.0000 C   0  0  2  0  0  0
    7.8803    6.7905    0.0000 C   0  0  1  0  0  0
    7.1050    6.3428    0.0000 C   0  0  1  0  0  0
    7.8803    7.6856    0.0000 C   0  0
    8.6556    8.1333    0.0000 C   0  0  1  0  0  0
    9.4307    7.6856    0.0000 C   0  0  1  0  0  0
    9.4307    6.7905    0.0000 C   0  0  1  0  0  0
   10.9813    6.7905    0.0000 C   0  0
   10.9813    7.6856    0.0000 C   0  0
   10.2061    8.1333    0.0000 C   0  0  2  0  0  0
    9.4307    8.3795    0.0000 C   0  0
    7.1050    6.9696    0.0000 C   0  0
   10.2061    8.8494    0.0000 C   0  0  2  0  0  0
    9.4771    9.0447    0.0000 C   0  0
   10.8263    9.2075    0.0000 C   0  0
   11.4465    8.8494    0.0000 C   0  0
   12.0667    9.2075    0.0000 C   0  0
    8.6556    8.8027    0.0000 O   0  0
    5.0000    5.1276    0.0000 O   0  0
   12.0667    9.8304    0.0000 O   0  0
   12.6868    8.8494    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010407

> <Synonyms>
LMST04010407

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010407

> <Canonical_Smiles>
C[C@H](\C=C\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28661

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3269    6.9333    0.0000 C   0  0
    5.5533    6.4866    0.0000 C   0  0
    5.5533    5.5934    0.0000 C   0  0
    6.3269    5.1467    0.0000 C   0  0
    7.1005    5.5934    0.0000 C   0  0  1  0  0  0
    7.8740    5.1467    0.0000 C   0  0
    8.6477    5.5934    0.0000 C   0  0
    8.6477    6.4866    0.0000 C   0  0
    7.8740    6.9333    0.0000 C   0  0
    7.1005    6.4866    0.0000 C   0  0  1  0  0  0
    7.8740    7.8265    0.0000 C   0  0
    8.6477    8.2732    0.0000 C   0  0
    9.4211    7.8265    0.0000 C   0  0  1  0  0  0
    9.4211    6.9333    0.0000 C   0  0  2  0  0  0
   10.9683    6.9333    0.0000 C   0  0
   10.9683    7.8265    0.0000 C   0  0
   10.1948    8.2732    0.0000 C   0  0  2  0  0  0
    9.4211    8.5188    0.0000 C   0  0
    7.1005    7.1120    0.0000 C   0  0
   10.1948    8.9877    0.0000 C   0  0  2  0  0  0
    9.4673    9.1826    0.0000 C   0  0
   10.8136    9.3450    0.0000 C   0  0
   11.4325    8.9877    0.0000 C   0  0
   12.0513    9.3450    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
   12.0513    9.9666    0.0000 O   0  0
   12.6700    8.9877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010408

> <Synonyms>
LMST04010408

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010408

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3

> <MMDid>
28662

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3531    6.9649    0.0000 C   0  0
    5.5669    6.5109    0.0000 C   0  0  1  0  0  0
    5.5669    5.6031    0.0000 C   0  0
    6.3531    5.1491    0.0000 C   0  0
    7.1393    5.6031    0.0000 C   0  0  1  0  0  0
    7.9255    5.1491    0.0000 C   0  0
    8.7118    5.6031    0.0000 C   0  0  2  0  0  0
    8.7118    6.5109    0.0000 C   0  0  2  0  0  0
    7.9255    6.9649    0.0000 C   0  0  1  0  0  0
    7.1393    6.5109    0.0000 C   0  0  1  0  0  0
    7.9255    7.8727    0.0000 C   0  0
    8.7118    8.3267    0.0000 C   0  0  1  0  0  0
    9.4979    7.8727    0.0000 C   0  0  1  0  0  0
    9.4979    6.9649    0.0000 C   0  0  1  0  0  0
   11.0705    6.9649    0.0000 C   0  0
   11.0705    7.8727    0.0000 C   0  0
   10.2842    8.3267    0.0000 C   0  0  2  0  0  0
    9.4979    8.5764    0.0000 C   0  0
    7.1393    7.1466    0.0000 C   0  0
   10.2842    9.0529    0.0000 C   0  0  2  0  0  0
    9.5449    9.2510    0.0000 C   0  0
   10.9132    9.4161    0.0000 C   0  0
   11.5422    9.0529    0.0000 C   0  0
   12.1711    9.4161    0.0000 C   0  0
    5.0000    6.9622    0.0000 O   0  0
    9.3012    5.1770    0.0000 O   0  0
    8.7118    9.0056    0.0000 O   0  0
    5.0045    5.2785    0.0000 O   0  0
   12.1711   10.0478    0.0000 O   0  0
   12.8000    9.0529    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  1
  7 26  1  6
 12 27  1  6
  3 28  2  0
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010409

> <Synonyms>
LMST04010409

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010409

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28663

> <Molecular_Formula>
C24H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.26684

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3440    6.9582    0.0000 C   0  0
    5.5605    6.5057    0.0000 C   0  0
    5.5605    5.6010    0.0000 C   0  0  2  0  0  0
    6.3440    5.1486    0.0000 C   0  0
    7.1275    5.6010    0.0000 C   0  0  1  0  0  0
    7.9110    5.1486    0.0000 C   0  0
    8.6947    5.6010    0.0000 C   0  0  2  0  0  0
    8.6947    6.5057    0.0000 C   0  0  2  0  0  0
    7.9110    6.9582    0.0000 C   0  0  1  0  0  0
    7.1275    6.5057    0.0000 C   0  0  1  0  0  0
    7.9110    7.8629    0.0000 C   0  0
    8.6947    8.3154    0.0000 C   0  0
    9.4781    7.8629    0.0000 C   0  0  1  0  0  0
    9.4781    6.9582    0.0000 C   0  0  1  0  0  0
   11.0452    6.9582    0.0000 C   0  0  2  0  0  0
   11.0452    7.8629    0.0000 C   0  0
   10.2617    8.3154    0.0000 C   0  0  2  0  0  0
    9.4781    8.5642    0.0000 C   0  0
    7.1275    7.1393    0.0000 C   0  0
   10.2617    9.0391    0.0000 C   0  0  2  0  0  0
    9.5249    9.2365    0.0000 C   0  0
   10.8885    9.4010    0.0000 C   0  0
   11.5154    9.0391    0.0000 C   0  0
   12.1422    9.4010    0.0000 C   0  0
    5.0000    5.2775    0.0000 O   0  0
    9.2820    5.1764    0.0000 O   0  0
   11.5803    6.5328    0.0000 O   0  0
   12.1422   10.0306    0.0000 O   0  0
   12.7689    9.0391    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 15 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010411

> <Synonyms>
LMST04010411

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010411

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1C[C@H](O)[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28664

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3331    6.9424    0.0000 C   0  0
    5.5559    6.4936    0.0000 C   0  0
    5.5559    5.5962    0.0000 C   0  0  2  0  0  0
    6.3331    5.1474    0.0000 C   0  0
    7.1103    5.5962    0.0000 C   0  0  1  0  0  0
    7.8875    5.1474    0.0000 C   0  0
    8.6648    5.5962    0.0000 C   0  0
    8.6648    6.4936    0.0000 C   0  0  2  0  0  0
    7.8875    6.9424    0.0000 C   0  0  1  0  0  0
    7.1103    6.4936    0.0000 C   0  0  1  0  0  0
    7.8875    7.8398    0.0000 C   0  0
    8.6648    8.2886    0.0000 C   0  0
    9.4419    7.8398    0.0000 C   0  0  1  0  0  0
    9.4419    6.9424    0.0000 C   0  0  1  0  0  0
   10.9964    6.9424    0.0000 C   0  0
   10.9964    7.8398    0.0000 C   0  0
   10.2192    8.2886    0.0000 C   0  0  2  0  0  0
    9.4419    8.5354    0.0000 C   0  0
    7.1103    7.1220    0.0000 C   0  0
   10.2192    9.0065    0.0000 C   0  0  2  0  0  0
    9.4884    9.2023    0.0000 C   0  0
   10.8410    9.3655    0.0000 C   0  0
   11.4628    9.0065    0.0000 C   0  0
   12.0845    9.3655    0.0000 C   0  0
    5.0000    5.2753    0.0000 O   0  0
    7.1103    5.0000    0.0000 O   0  0
   12.0845    9.9899    0.0000 O   0  0
   12.7062    9.0065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  5 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010412

> <Synonyms>
LMST04010412

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010412

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28665

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3415    6.9546    0.0000 C   0  0
    5.5594    6.5029    0.0000 C   0  0
    5.5594    5.5999    0.0000 C   0  0  2  0  0  0
    6.3415    5.1483    0.0000 C   0  0
    7.1236    5.5999    0.0000 C   0  0  1  0  0  0
    7.9056    5.1483    0.0000 C   0  0
    8.6878    5.5999    0.0000 C   0  0  2  0  0  0
    8.6878    6.5029    0.0000 C   0  0  2  0  0  0
    7.9056    6.9546    0.0000 C   0  0
    7.1236    6.5029    0.0000 C   0  0  1  0  0  0
    7.9056    7.8576    0.0000 C   0  0
    8.6878    8.3092    0.0000 C   0  0
    9.4697    7.8576    0.0000 C   0  0  1  0  0  0
    9.4697    6.9546    0.0000 C   0  0  1  0  0  0
   11.0340    6.9546    0.0000 C   0  0
   11.0340    7.8576    0.0000 C   0  0
   10.2519    8.3092    0.0000 C   0  0  2  0  0  0
    9.4697    8.5575    0.0000 C   0  0
    7.1236    7.1353    0.0000 C   0  0
   10.2519    9.0316    0.0000 C   0  0  2  0  0  0
    9.5165    9.2286    0.0000 C   0  0
   10.8776    9.3928    0.0000 C   0  0
   11.5032    9.0316    0.0000 C   0  0
   12.1289    9.3928    0.0000 C   0  0
    5.0000    5.2770    0.0000 O   0  0
    9.2740    5.1761    0.0000 O   0  0
    8.6878    8.9845    0.0000 O   0  0
   12.1289   10.0212    0.0000 O   0  0
   12.7544    9.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010413

> <Synonyms>
LMST04010413

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010413

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C

> <MMDid>
28666

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  2  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   10.7425    8.5916    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 17 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010414

> <Synonyms>
LMST04010414

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010414

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28667

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3419    6.9551    0.0000 C   0  0
    5.5596    6.5034    0.0000 C   0  0
    5.5596    5.6001    0.0000 C   0  0  2  0  0  0
    6.3419    5.1484    0.0000 C   0  0
    7.1241    5.6001    0.0000 C   0  0  1  0  0  0
    7.9064    5.1484    0.0000 C   0  0
    8.6888    5.6001    0.0000 C   0  0  2  0  0  0
    8.6888    6.5034    0.0000 C   0  0  2  0  0  0
    7.9064    6.9551    0.0000 C   0  0  1  0  0  0
    7.1241    6.5034    0.0000 C   0  0  1  0  0  0
    7.9064    7.8584    0.0000 C   0  0  1  0  0  0
    8.6888    8.3101    0.0000 C   0  0
    9.4710    7.8584    0.0000 C   0  0  1  0  0  0
    9.4710    6.9551    0.0000 C   0  0  1  0  0  0
   11.0357    6.9551    0.0000 C   0  0
   11.0357    7.8584    0.0000 C   0  0
   10.2534    8.3101    0.0000 C   0  0  2  0  0  0
    9.4710    8.5585    0.0000 C   0  0
    7.1241    7.1359    0.0000 C   0  0
   10.2534    9.0327    0.0000 C   0  0  2  0  0  0
    9.5177    9.2298    0.0000 C   0  0
   10.8792    9.3940    0.0000 C   0  0
   11.5050    9.0327    0.0000 C   0  0
   12.1309    9.3940    0.0000 C   0  0
    5.0000    5.2771    0.0000 O   0  0
    9.2752    5.1762    0.0000 O   0  0
    7.1430    8.2992    0.0000 O   0  0
    8.6888    8.9856    0.0000 O   0  0
   12.1309   10.0226    0.0000 O   0  0
   12.7566    9.0327    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  9  8  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 11 27  1  6
 12 28  2  0
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010415

> <Synonyms>
LMST04010415

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010415

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C(=O)[C@]12C

> <MMDid>
28668

> <Molecular_Formula>
C24H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.26684

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3345    6.7968    0.0000 C   0  0
    5.5565    6.3476    0.0000 C   0  0
    5.5565    5.4493    0.0000 C   0  0
    6.3345    5.0000    0.0000 C   0  0
    7.1125    5.4493    0.0000 C   0  0
    7.8905    5.0000    0.0000 C   0  0
    8.6686    5.4493    0.0000 C   0  0  2  0  0  0
    8.6686    6.3476    0.0000 C   0  0  2  0  0  0
    7.8905    6.7968    0.0000 C   0  0  1  0  0  0
    7.1125    6.3476    0.0000 C   0  0  1  0  0  0
    7.8905    7.6951    0.0000 C   0  0
    8.6686    8.1444    0.0000 C   0  0
    9.4465    7.6951    0.0000 C   0  0  1  0  0  0
    9.4465    6.7968    0.0000 C   0  0  1  0  0  0
   11.0026    6.7968    0.0000 C   0  0
   11.0026    7.6951    0.0000 C   0  0
   10.2246    8.1444    0.0000 C   0  0  2  0  0  0
    9.4465    8.3915    0.0000 C   0  0
    7.1125    6.9766    0.0000 C   0  0
   10.2246    8.8631    0.0000 C   0  0  2  0  0  0
    9.4930    9.0591    0.0000 C   0  0
   10.8470    9.2224    0.0000 C   0  0
   11.4694    8.8631    0.0000 C   0  0
   12.0917    9.2224    0.0000 C   0  0
    9.2518    5.0277    0.0000 O   0  0
    5.0000    5.1280    0.0000 O   0  0
    8.6686    8.8162    0.0000 O   0  0
   12.0917    9.8475    0.0000 O   0  0
   12.7140    8.8631    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 25  1  6
  3 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010416

> <Synonyms>
LMST04010416

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010416

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28669

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
    9.4574    6.2504    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 14 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010417

> <Synonyms>
LMST04010417

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010417

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(O)[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28670

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  1  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0  1  0  0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   10.7425    8.5916    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  1
 17 27  1  6
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010418

> <Synonyms>
LMST04010418

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010418

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28671

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3443    6.9586    0.0000 C   0  0
    5.5606    6.5061    0.0000 C   0  0
    5.5606    5.6012    0.0000 C   0  0  2  0  0  0
    6.3443    5.1486    0.0000 C   0  0
    7.1280    5.6012    0.0000 C   0  0  1  0  0  0
    7.9117    5.1486    0.0000 C   0  0
    8.6955    5.6012    0.0000 C   0  0  2  0  0  0
    8.6955    6.5061    0.0000 C   0  0  2  0  0  0
    7.9117    6.9586    0.0000 C   0  0  1  0  0  0
    7.1280    6.5061    0.0000 C   0  0  1  0  0  0
    7.9117    7.8635    0.0000 C   0  0
    8.6955    8.3161    0.0000 C   0  0  1  0  0  0
    9.4791    7.8635    0.0000 C   0  0  1  0  0  0
    9.4791    6.9586    0.0000 C   0  0  1  0  0  0
   11.0466    6.9586    0.0000 C   0  0
   11.0466    7.8635    0.0000 C   0  0
   10.2629    8.3161    0.0000 C   0  0  2  0  0  0
    9.4791    8.5650    0.0000 C   0  0
    7.1280    7.1397    0.0000 C   0  0
   10.2629    9.0400    0.0000 C   0  0  2  0  0  0
    9.5259    9.2374    0.0000 C   0  0
   10.8898    9.4020    0.0000 C   0  0
   11.5168    9.0400    0.0000 C   0  0
   12.1437    9.4020    0.0000 C   0  0
    5.0000    5.2776    0.0000 O   0  0
    7.1280    5.0000    0.0000 O   0  0
    9.2830    5.1765    0.0000 O   0  0
    8.6955    8.9928    0.0000 O   0  0
   12.1437   10.0317    0.0000 O   0  0
   12.7706    9.0400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  5 26  1  1
  7 27  1  6
 12 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010419

> <Synonyms>
LMST04010419

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010419

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28672

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0  2  0  0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0  2  0  0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  2  0  0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    7.1324    5.0000    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  5 26  1  1
  7 27  1  6
 23 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010420

> <Synonyms>
LMST04010420

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010420

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28673

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3471    6.9627    0.0000 C   0  0
    5.5618    6.5092    0.0000 C   0  0
    5.5618    5.6024    0.0000 C   0  0  2  0  0  0
    6.3471    5.1489    0.0000 C   0  0
    7.1324    5.6024    0.0000 C   0  0  1  0  0  0
    7.9178    5.1489    0.0000 C   0  0
    8.7032    5.6024    0.0000 C   0  0  2  0  0  0
    8.7032    6.5092    0.0000 C   0  0  2  0  0  0
    7.9178    6.9627    0.0000 C   0  0  1  0  0  0
    7.1324    6.5092    0.0000 C   0  0  1  0  0  0
    7.9178    7.8695    0.0000 C   0  0
    8.7032    8.3230    0.0000 C   0  0
    9.4885    7.8695    0.0000 C   0  0  1  0  0  0
    9.4885    6.9627    0.0000 C   0  0  1  0  0  0
   11.0592    6.9627    0.0000 C   0  0
   11.0592    7.8695    0.0000 C   0  0
   10.2739    8.3230    0.0000 C   0  0  2  0  0  0
    9.4885    8.5724    0.0000 C   0  0
    7.1324    7.1442    0.0000 C   0  0
   10.2739    9.0485    0.0000 C   0  0  2  0  0  0
    9.5354    9.2463    0.0000 C   0  0
   10.9022    9.4112    0.0000 C   0  0
   11.5305    9.0485    0.0000 C   0  0  2  0  0  0
   12.1587    9.4112    0.0000 C   0  0
    5.0000    5.2782    0.0000 O   0  0
    9.2919    5.1769    0.0000 O   0  0
   10.7825    8.6166    0.0000 O   0  0
   11.5290    8.4360    0.0000 O   0  0
   12.1587   10.0422    0.0000 O   0  0
   12.7869    9.0485    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 17 27  1  6
 23 28  1  6
 24 29  2  0
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010421

> <Synonyms>
LMST04010421

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010421

> <Canonical_Smiles>
C[C@H](C[C@@H](O)C(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28674

> <Molecular_Formula>
C24H40O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.28249

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0  2  0  0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  2  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  6
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010422

> <Synonyms>
LMST04010422

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010422

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28675

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0  2  0  0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0  1  0  0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  6 26  1  1
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010423

> <Synonyms>
LMST04010423

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010423

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28676

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  6 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010424

> <Synonyms>
LMST04010424

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010424

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28677

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  2  0  0  0
    7.9248    5.5865    0.0000 C   0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
    8.7122    9.4481    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
  6 26  2  0
 12 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010425

> <Synonyms>
LMST04010425

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010425

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28678

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3378    6.9492    0.0000 C   0  0
    5.5579    6.4988    0.0000 C   0  0
    5.5579    5.5983    0.0000 C   0  0  2  0  0  0
    6.3378    5.1479    0.0000 C   0  0
    7.1177    5.5983    0.0000 C   0  0  2  0  0  0
    7.8976    5.1479    0.0000 C   0  0
    8.6776    5.5983    0.0000 C   0  0
    8.6776    6.4988    0.0000 C   0  0  2  0  0  0
    7.8976    6.9492    0.0000 C   0  0  1  0  0  0
    7.1177    6.4988    0.0000 C   0  0  1  0  0  0
    7.8976    7.8497    0.0000 C   0  0
    8.6776    8.3001    0.0000 C   0  0
    9.4574    7.8497    0.0000 C   0  0  1  0  0  0
    9.4574    6.9492    0.0000 C   0  0  1  0  0  0
   11.0173    6.9492    0.0000 C   0  0
   11.0173    7.8497    0.0000 C   0  0
   10.2374    8.3001    0.0000 C   0  0  2  0  0  0
    9.4574    8.5477    0.0000 C   0  0
    7.1177    7.1294    0.0000 C   0  0
   10.2374    9.0205    0.0000 C   0  0  2  0  0  0
    9.5040    9.2170    0.0000 C   0  0
   10.8614    9.3807    0.0000 C   0  0
   11.4853    9.0205    0.0000 C   0  0
   12.1092    9.3807    0.0000 C   0  0
    5.0000    5.2763    0.0000 O   0  0
    9.2623    5.1756    0.0000 O   0  0
   12.1092   10.0073    0.0000 O   0  0
   12.7330    9.0205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010426

> <Synonyms>
LMST04010426

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010426

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@@H]4CC3=O

> <MMDid>
28679

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    5.7828    7.3910    0.0000 C   0  0
    5.0000    6.9390    0.0000 C   0  0
    5.0000    6.0352    0.0000 C   0  0
    5.7828    5.5831    0.0000 C   0  0
    6.5655    6.0352    0.0000 C   0  0  1  0  0  0
    7.3483    5.5831    0.0000 C   0  0  1  0  0  0
    8.1311    6.0352    0.0000 C   0  0
    8.1311    6.9390    0.0000 C   0  0  2  0  0  0
    7.3483    7.3910    0.0000 C   0  0  1  0  0  0
    6.5655    6.9390    0.0000 C   0  0  1  0  0  0
    7.3483    8.2948    0.0000 C   0  0
    8.1311    8.7468    0.0000 C   0  0  1  0  0  0
    8.9138    8.2948    0.0000 C   0  0  1  0  0  0
    8.9138    7.3910    0.0000 C   0  0  1  0  0  0
   10.4794    7.3910    0.0000 C   0  0
   10.4794    8.2948    0.0000 C   0  0
    9.6966    8.7468    0.0000 C   0  0  2  0  0  0
    8.9138    8.9954    0.0000 C   0  0
    6.5655    7.5719    0.0000 C   0  0
    9.6966    9.4699    0.0000 C   0  0  2  0  0  0
    8.9606    9.6671    0.0000 C   0  0
   10.3228    9.8314    0.0000 C   0  0
   10.9490    9.4699    0.0000 C   0  0
   11.5753    9.8314    0.0000 C   0  0
    7.3483    5.0000    0.0000 O   0  0
    8.1311    9.4228    0.0000 O   0  0
   11.5753   10.4603    0.0000 O   0  0
   12.2013    9.4699    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
 12 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010428

> <Synonyms>
LMST04010428

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010428

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28680

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3227    6.7809    0.0000 C   0  0
    5.5516    6.3356    0.0000 C   0  0
    5.5516    5.4453    0.0000 C   0  0
    6.3227    5.0000    0.0000 C   0  0
    7.0938    5.4453    0.0000 C   0  0
    7.8648    5.0000    0.0000 C   0  0
    8.6360    5.4453    0.0000 C   0  0
    8.6360    6.3356    0.0000 C   0  0  2  0  0  0
    7.8648    6.7809    0.0000 C   0  0  1  0  0  0
    7.0938    6.3356    0.0000 C   0  0  1  0  0  0
    7.8648    7.6712    0.0000 C   0  0
    8.6360    8.1165    0.0000 C   0  0
    9.4070    7.6712    0.0000 C   0  0  1  0  0  0
    9.4070    6.7809    0.0000 C   0  0  1  0  0  0
   10.9493    6.7809    0.0000 C   0  0
   10.9493    7.6712    0.0000 C   0  0
   10.1782    8.1165    0.0000 C   0  0  2  0  0  0
    9.4070    8.3614    0.0000 C   0  0
    7.0938    6.9591    0.0000 C   0  0
   10.1782    8.8288    0.0000 C   0  0  2  0  0  0
    9.4531    9.0230    0.0000 C   0  0
   10.7951    9.1849    0.0000 C   0  0
   11.4119    8.8288    0.0000 C   0  0
   12.0288    9.1849    0.0000 C   0  0
    5.0000    5.1269    0.0000 O   0  0
   12.0288    9.8045    0.0000 O   0  0
   12.6456    8.8288    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010429

> <Synonyms>
LMST04010429

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010429

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28681

> <Molecular_Formula>
C24H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.235145

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3339    7.3754    0.0000 C   0  0
    5.5563    6.9263    0.0000 C   0  0
    5.5563    6.0284    0.0000 C   0  0
    6.3339    5.5793    0.0000 C   0  0
    7.1116    6.0284    0.0000 C   0  0
    7.8892    5.5793    0.0000 C   0  0  1  0  0  0
    8.6670    6.0284    0.0000 C   0  0
    8.6670    6.9263    0.0000 C   0  0  2  0  0  0
    7.8892    7.3754    0.0000 C   0  0  1  0  0  0
    7.1116    6.9263    0.0000 C   0  0  1  0  0  0
    7.8892    8.2733    0.0000 C   0  0
    8.6670    8.7224    0.0000 C   0  0
    9.4445    8.2733    0.0000 C   0  0  1  0  0  0
    9.4445    7.3754    0.0000 C   0  0  1  0  0  0
   10.9999    7.3754    0.0000 C   0  0
   10.9999    8.2733    0.0000 C   0  0
   10.2223    8.7224    0.0000 C   0  0  2  0  0  0
    9.4445    8.9693    0.0000 C   0  0
    7.1116    7.5551    0.0000 C   0  0
   10.2223    9.4407    0.0000 C   0  0  2  0  0  0
    9.4910    9.6366    0.0000 C   0  0
   10.8444    9.7999    0.0000 C   0  0
   11.4665    9.4407    0.0000 C   0  0
   12.0886    9.7999    0.0000 C   0  0
    7.8892    5.0000    0.0000 O   0  0
    5.0000    5.7073    0.0000 O   0  0
   12.0886   10.4247    0.0000 O   0  0
   12.7106    9.4407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  1
  3 26  2  0
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010430

> <Synonyms>
LMST04010430

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010430

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28682

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3504    7.4047    0.0000 C   0  0
    5.5631    6.9501    0.0000 C   0  0
    5.5631    6.0411    0.0000 C   0  0
    6.3504    5.5865    0.0000 C   0  0
    7.1376    6.0411    0.0000 C   0  0  1  0  0  0
    7.9248    5.5865    0.0000 C   0  0
    8.7122    6.0411    0.0000 C   0  0
    8.7122    6.9501    0.0000 C   0  0  2  0  0  0
    7.9248    7.4047    0.0000 C   0  0  1  0  0  0
    7.1376    6.9501    0.0000 C   0  0  1  0  0  0
    7.9248    8.3137    0.0000 C   0  0
    8.7122    8.7683    0.0000 C   0  0  1  0  0  0
    9.4993    8.3137    0.0000 C   0  0  1  0  0  0
    9.4993    7.4047    0.0000 C   0  0  1  0  0  0
   11.0739    7.4047    0.0000 C   0  0
   11.0739    8.3137    0.0000 C   0  0
   10.2867    8.7683    0.0000 C   0  0  2  0  0  0
    9.4993    9.0183    0.0000 C   0  0
    7.1376    7.5866    0.0000 C   0  0
   10.2867    9.4955    0.0000 C   0  0  2  0  0  0
    9.5464    9.6938    0.0000 C   0  0
   10.9165    9.8591    0.0000 C   0  0
   11.5462    9.4955    0.0000 C   0  0
   12.1760    9.8591    0.0000 C   0  0
    8.7122    9.4481    0.0000 O   0  0
    5.0000    5.7161    0.0000 O   0  0
    7.9248    5.0000    0.0000 O   0  0
   12.1760   10.4916    0.0000 O   0  0
   12.8057    9.4955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 25  1  6
  3 26  2  0
  6 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010432

> <Synonyms>
LMST04010432

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010432

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28683

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3195    6.7766    0.0000 C   0  0
    5.5502    6.3324    0.0000 C   0  0
    5.5502    5.4442    0.0000 C   0  0  1  0  0  0
    6.3195    5.0000    0.0000 C   0  0
    7.0887    5.4442    0.0000 C   0  0
    7.8579    5.0000    0.0000 C   0  0
    8.6272    5.4442    0.0000 C   0  0
    8.6272    6.3324    0.0000 C   0  0
    7.8579    6.7766    0.0000 C   0  0  1  0  0  0
    7.0887    6.3324    0.0000 C   0  0  1  0  0  0
    7.8579    7.6648    0.0000 C   0  0
    8.6272    8.1090    0.0000 C   0  0
    9.3963    7.6648    0.0000 C   0  0  1  0  0  0
    9.3963    6.7766    0.0000 C   0  0  1  0  0  0
   10.9349    6.7766    0.0000 C   0  0
   10.9349    7.6648    0.0000 C   0  0
   10.1657    8.1090    0.0000 C   0  0  2  0  0  0
    9.3963    8.3532    0.0000 C   0  0
    7.0887    6.9543    0.0000 C   0  0
   10.1657    8.8195    0.0000 C   0  0  2  0  0  0
    9.4423    9.0133    0.0000 C   0  0
   10.7810    9.1748    0.0000 C   0  0
   11.3964    8.8195    0.0000 C   0  0
   12.0118    9.1748    0.0000 C   0  0
    5.0000    5.1266    0.0000 O   0  0
   12.0118    9.7929    0.0000 O   0  0
   12.6271    8.8195    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010433

> <Synonyms>
LMST04010433

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010433

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28684

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3417    7.3659    0.0000 C   0  0
    5.5595    6.9142    0.0000 C   0  0
    5.5595    6.0111    0.0000 C   0  0
    6.3417    5.5594    0.0000 C   0  0
    7.1239    6.0111    0.0000 C   0  0
    7.9060    5.5594    0.0000 C   0  0
    8.6883    6.0111    0.0000 C   0  0
    8.6883    6.9142    0.0000 C   0  0  2  0  0  0
    7.9060    7.3659    0.0000 C   0  0  1  0  0  0
    7.1239    6.9142    0.0000 C   0  0  1  0  0  0
    7.9060    8.2690    0.0000 C   0  0
    8.6883    8.7207    0.0000 C   0  0  1  0  0  0
    9.4704    8.2690    0.0000 C   0  0  1  0  0  0
    9.4704    7.3659    0.0000 C   0  0  1  0  0  0
   11.0348    7.3659    0.0000 C   0  0
   11.0348    8.2690    0.0000 C   0  0
   10.2527    8.7207    0.0000 C   0  0  2  0  0  0
    9.4704    8.9691    0.0000 C   0  0
    7.1239    7.5466    0.0000 C   0  0
   10.2527    9.4432    0.0000 C   0  0  2  0  0  0
    9.5171    9.6403    0.0000 C   0  0
   10.8784    9.8045    0.0000 C   0  0
   11.5041    9.4432    0.0000 C   0  0
   12.1299    9.8045    0.0000 C   0  0
    6.3417    5.0000    0.0000 O   0  0
    8.6883    9.3962    0.0000 O   0  0
    5.0000    5.6881    0.0000 O   0  0
   12.1299   10.4330    0.0000 O   0  0
   12.7555    9.4432    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  4 25  1  0
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010434

> <Synonyms>
LMST04010434

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010434

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28685

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3489    6.9588    0.0000 C   0  0
    5.5651    6.5062    0.0000 C   0  0
    5.5651    5.6012    0.0000 C   0  0
    6.3489    5.1486    0.0000 C   0  0
    7.1327    5.6012    0.0000 C   0  0  1  0  0  0
    7.9164    5.1486    0.0000 C   0  0
    8.7003    5.6012    0.0000 C   0  0
    8.7003    6.5062    0.0000 C   0  0  2  0  0  0
    7.9164    6.9588    0.0000 C   0  0  1  0  0  0
    7.1327    6.5062    0.0000 C   0  0  1  0  0  0
    7.9164    7.8638    0.0000 C   0  0
    8.7003    8.3164    0.0000 C   0  0  1  0  0  0
    9.4839    7.8638    0.0000 C   0  0  1  0  0  0
    9.4839    6.9588    0.0000 C   0  0  1  0  0  0
   11.0516    6.9588    0.0000 C   0  0
   11.0516    7.8638    0.0000 C   0  0
   10.2678    8.3164    0.0000 C   0  0  2  0  0  0
    9.4839    8.5653    0.0000 C   0  0
    7.1327    7.1399    0.0000 C   0  0
   10.2678    9.0403    0.0000 C   0  0  2  0  0  0
    9.5308    9.2378    0.0000 C   0  0
   10.8948    9.4023    0.0000 C   0  0
   11.5218    9.0403    0.0000 C   0  0
   12.1488    9.4023    0.0000 C   0  0
    5.0000    6.9561    0.0000 O   0  0
    8.7003    8.9932    0.0000 O   0  0
    5.0045    5.2776    0.0000 O   0  0
   12.1488   10.0321    0.0000 O   0  0
   12.7757    9.0403    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 25  1  0
 12 26  1  6
  3 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010435

> <Synonyms>
LMST04010435

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010435

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O

> <MMDid>
28686

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3111    6.7653    0.0000 C   0  0
    5.5467    6.3239    0.0000 C   0  0
    5.5467    5.4414    0.0000 C   0  0  1  0  0  0
    6.3111    5.0000    0.0000 C   0  0
    7.0754    5.4414    0.0000 C   0  0
    7.8397    5.0000    0.0000 C   0  0
    8.6041    5.4414    0.0000 C   0  0
    8.6041    6.3239    0.0000 C   0  0  2  0  0  0
    7.8397    6.7653    0.0000 C   0  0  1  0  0  0
    7.0754    6.3239    0.0000 C   0  0  1  0  0  0
    7.8397    7.6478    0.0000 C   0  0
    8.6041    8.0891    0.0000 C   0  0
    9.3683    7.6478    0.0000 C   0  0  1  0  0  0
    9.3683    6.7653    0.0000 C   0  0  1  0  0  0
   10.8971    6.7653    0.0000 C   0  0
   10.8971    7.6478    0.0000 C   0  0
   10.1327    8.0891    0.0000 C   0  0
    9.3683    8.3319    0.0000 C   0  0
    7.0754    6.9419    0.0000 C   0  0
   10.1327    8.7952    0.0000 C   0  0  2  0  0  0
    9.4140    8.9877    0.0000 C   0  0
   10.7442    9.1482    0.0000 C   0  0
   11.3557    8.7952    0.0000 C   0  0
   11.9671    9.1482    0.0000 C   0  0
    5.0000    5.1258    0.0000 O   0  0
   11.9671    9.7623    0.0000 O   0  0
   12.5785    8.7952    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010436

> <Synonyms>
LMST04010436

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010436

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28687

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3111    6.7653    0.0000 C   0  0
    5.5467    6.3239    0.0000 C   0  0
    5.5467    5.4414    0.0000 C   0  0  1  0  0  0
    6.3111    5.0000    0.0000 C   0  0
    7.0754    5.4414    0.0000 C   0  0
    7.8397    5.0000    0.0000 C   0  0
    8.6041    5.4414    0.0000 C   0  0
    8.6041    6.3239    0.0000 C   0  0  2  0  0  0
    7.8397    6.7653    0.0000 C   0  0  1  0  0  0
    7.0754    6.3239    0.0000 C   0  0  1  0  0  0
    7.8397    7.6478    0.0000 C   0  0
    8.6041    8.0891    0.0000 C   0  0
    9.3683    7.6478    0.0000 C   0  0  1  0  0  0
    9.3683    6.7653    0.0000 C   0  0  1  0  0  0
   10.8971    6.7653    0.0000 C   0  0
   10.8971    7.6478    0.0000 C   0  0
   10.1327    8.0891    0.0000 C   0  0
    9.3683    8.3319    0.0000 C   0  0
    7.0754    6.9419    0.0000 C   0  0
   10.1327    8.7952    0.0000 C   0  0  1  0  0  0
    9.4140    8.9877    0.0000 C   0  0
   10.7442    9.1482    0.0000 C   0  0
   11.3557    8.7952    0.0000 C   0  0
   11.9671    9.1482    0.0000 C   0  0
    5.0000    5.1258    0.0000 O   0  0
   11.9671    9.7623    0.0000 O   0  0
   12.5785    8.7952    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  1
  3 25  1  1
 24 26  2  0
 24 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010437

> <Synonyms>
LMST04010437

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010437

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28688

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3270    6.9334    0.0000 C   0  0
    5.5534    6.4867    0.0000 C   0  0
    5.5534    5.5934    0.0000 C   0  0  2  0  0  0
    6.3270    5.1467    0.0000 C   0  0
    7.1006    5.5934    0.0000 C   0  0  1  0  0  0
    7.8742    5.1467    0.0000 C   0  0
    8.6479    5.5934    0.0000 C   0  0  2  0  0  0
    8.6479    6.4867    0.0000 C   0  0  2  0  0  0
    7.8742    6.9334    0.0000 C   0  0  1  0  0  0
    7.1006    6.4867    0.0000 C   0  0  1  0  0  0
    7.8742    7.8267    0.0000 C   0  0
    8.6479    8.2734    0.0000 C   0  0
    9.4214    7.8267    0.0000 C   0  0  1  0  0  0
    9.4214    6.9334    0.0000 C   0  0  1  0  0  0
   10.9687    6.9334    0.0000 C   0  0
   10.9687    7.8267    0.0000 C   0  0
   10.1951    8.2734    0.0000 C   0  0
    9.4214    8.5191    0.0000 C   0  0
    7.1006    7.1122    0.0000 C   0  0
   10.1951    8.9880    0.0000 C   0  0  2  0  0  0
    9.4677    9.1829    0.0000 C   0  0
   10.8140    9.3453    0.0000 C   0  0
   11.4329    8.9880    0.0000 C   0  0
   12.0518    9.3453    0.0000 C   0  0
    5.0000    5.2740    0.0000 O   0  0
    9.2278    5.1742    0.0000 O   0  0
   12.0518    9.9669    0.0000 O   0  0
   12.6706    8.9880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 24 27  2  0
 24 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010438

> <Synonyms>
LMST04010438

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010438

> <Canonical_Smiles>
C[C@H](CCC(=O)O)C1=CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28689

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    6.9644    0.0000 C   0  0
    5.5623    6.5105    0.0000 C   0  0
    5.5623    5.6030    0.0000 C   0  0  2  0  0  0
    6.3483    5.1491    0.0000 C   0  0
    7.1343    5.6030    0.0000 C   0  0  1  0  0  0
    7.9203    5.1491    0.0000 C   0  0
    8.7064    5.6030    0.0000 C   0  0  2  0  0  0
    8.7064    6.5105    0.0000 C   0  0  2  0  0  0
    7.9203    6.9644    0.0000 C   0  0  1  0  0  0
    7.1343    6.5105    0.0000 C   0  0  1  0  0  0
    7.9203    7.8720    0.0000 C   0  0
    8.7064    8.3259    0.0000 C   0  0
    9.4923    7.8720    0.0000 C   0  0  1  0  0  0
    9.4923    6.9644    0.0000 C   0  0  1  0  0  0
   11.0644    6.9644    0.0000 C   0  0
   11.0644    7.8720    0.0000 C   0  0
   10.2784    8.3259    0.0000 C   0  0  2  0  0  0
    9.4923    8.5755    0.0000 C   0  0
    7.1343    7.1460    0.0000 C   0  0
   10.2784    9.0519    0.0000 C   0  0  2  0  0  0
    9.5393    9.2500    0.0000 C   0  0
   10.9072    9.4150    0.0000 C   0  0
   11.5360    9.0519    0.0000 C   0  0
   12.1649    9.4150    0.0000 C   0  0
    5.0000    5.2784    0.0000 O   0  0
    9.2956    5.1770    0.0000 O   0  0
   10.9072   10.0011    0.0000 O   0  0
   12.1649   10.0465    0.0000 O   0  0
   12.7936    9.0519    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 22 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010439

> <Synonyms>
LMST04010439

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010439

> <Canonical_Smiles>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)O

> <MMDid>
28690

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3483    7.4010    0.0000 C   0  0
    5.5623    6.9471    0.0000 C   0  0
    5.5623    6.0395    0.0000 C   0  0
    6.3483    5.5856    0.0000 C   0  0
    7.1343    6.0395    0.0000 C   0  0  1  0  0  0
    7.9203    5.5856    0.0000 C   0  0  2  0  0  0
    8.7065    6.0395    0.0000 C   0  0
    8.7065    6.9471    0.0000 C   0  0  2  0  0  0
    7.9203    7.4010    0.0000 C   0  0  1  0  0  0
    7.1343    6.9471    0.0000 C   0  0  1  0  0  0
    7.9203    8.3086    0.0000 C   0  0
    8.7065    8.7625    0.0000 C   0  0
    9.4924    8.3086    0.0000 C   0  0  1  0  0  0
    9.4924    7.4010    0.0000 C   0  0  1  0  0  0
   11.0645    7.4010    0.0000 C   0  0
   11.0645    8.3086    0.0000 C   0  0
   10.2785    8.7625    0.0000 C   0  0  2  0  0  0
    9.4924    9.0121    0.0000 C   0  0
    7.1343    7.5826    0.0000 C   0  0
   10.2785    9.4885    0.0000 C   0  0  2  0  0  0
    9.5394    9.6866    0.0000 C   0  0
   10.9073    9.8516    0.0000 C   0  0
   11.5362    9.4885    0.0000 C   0  0
   12.1650    9.8516    0.0000 C   0  0
    7.9203    5.0000    0.0000 O   0  0
    5.0000    5.7150    0.0000 O   0  0
    9.2957    5.6135    0.0000 O   0  0
   12.1650   10.4831    0.0000 O   0  0
   12.7937    9.4885    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  6 25  1  6
  3 26  2  0
  7 27  2  0
 24 28  2  0
 24 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010440

> <Synonyms>
LMST04010440

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010440

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4[C@@H](O)C3=O

> <MMDid>
28691

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    5.7723    6.9302    0.0000 C   0  0
    5.0000    6.4842    0.0000 C   0  0
    5.0000    5.5924    0.0000 C   0  0
    5.7723    5.1465    0.0000 C   0  0
    6.5446    5.5924    0.0000 C   0  0  1  0  0  0
    7.3169    5.1465    0.0000 C   0  0
    8.0893    5.5924    0.0000 C   0  0
    8.0893    6.4842    0.0000 C   0  0  2  0  0  0
    7.3169    6.9302    0.0000 C   0  0  1  0  0  0
    6.5446    6.4842    0.0000 C   0  0  1  0  0  0
    7.3169    7.8219    0.0000 C   0  0
    8.0893    8.2679    0.0000 C   0  0
    8.8615    7.8219    0.0000 C   0  0  1  0  0  0
    8.8615    6.9302    0.0000 C   0  0  1  0  0  0
   10.4062    6.9302    0.0000 C   0  0
   10.4062    7.8219    0.0000 C   0  0
    9.6339    8.2679    0.0000 C   0  0  2  0  0  0
    8.8615    8.5131    0.0000 C   0  0
    6.5446    7.1086    0.0000 C   0  0
    9.6339    8.9813    0.0000 C   0  0  2  0  0  0
    8.9077    9.1758    0.0000 C   0  0
   10.2517    9.3380    0.0000 C   0  0
   10.8696    8.9813    0.0000 C   0  0
   11.4874    9.3380    0.0000 C   0  0
   11.4874    9.9585    0.0000 O   0  0
   12.1052    8.9813    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 24 25  2  0
 24 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04010441

> <Synonyms>
LMST04010441

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04010441

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28692

> <Molecular_Formula>
C24H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.30283

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.5844    6.6002    0.0000 C   0  0  2  0  0  0
    8.5798    8.2718    0.0000 C   0  0  1  0  0  0
    7.8721    7.8296    0.0000 C   0  0
    7.8634    7.0145    0.0000 C   0  0  2  0  0  0
    9.3112    7.8582    0.0000 C   0  0  1  0  0  0
    9.3083    7.0221    0.0000 C   0  0  1  0  0  0
   10.7555    7.0170    0.0000 C   0  0
   10.7585    7.8533    0.0000 C   0  0
   10.0363    8.2764    0.0000 C   0  0  2  0  0  0
    9.2848    8.7485    0.0000 C   0  0
   10.0391    9.0926    0.0000 C   0  0  1  0  0  0
   10.7474    9.4981    0.0000 C   0  0
   11.4527    9.0875    0.0000 C   0  0
   12.1609    9.4931    0.0000 C   0  0
   12.8663    9.0826    0.0000 C   0  0
   13.5744    9.4882    0.0000 C   0  0
    7.1441    6.6002    0.0000 C   0  0  2  0  0  0
    7.1441    5.7686    0.0000 C   0  0  2  0  0  0
    7.8634    5.3544    0.0000 C   0  0
    8.5844    5.7686    0.0000 C   0  0  1  0  0  0
    6.4294    7.0129    0.0000 C   0  0
    5.7147    6.6002    0.0000 C   0  0
    5.7147    5.7749    0.0000 C   0  0  2  0  0  0
    6.4294    5.3624    0.0000 C   0  0
    7.1441    7.4255    0.0000 C   0  0
    5.0000    5.3624    0.0000 O   0  0
    9.3903    9.4901    0.0000 C   0  0
    9.0955    5.2576    0.0000 O   0  0
    8.5798    8.9088    0.0000 O   0  0
   12.1609   10.0743    0.0000 O   0  0
  1  4  1  6
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20  1  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
 17 25  1  1
 11 27  1  6
 23 26  1  6
 20 28  1  6
  2 29  1  6
 14 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04020001

> <Synonyms>
LMST04020001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04020001

> <Canonical_Smiles>
CCC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28693

> <Molecular_Formula>
C26H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3530    6.9714    0.0000 C   0  0
    5.5642    6.5159    0.0000 C   0  0
    5.5642    5.6051    0.0000 C   0  0  2  0  0  0
    6.3530    5.1496    0.0000 C   0  0
    7.1418    5.6051    0.0000 C   0  0  2  0  0  0
    7.9306    5.1496    0.0000 C   0  0
    8.7196    5.6051    0.0000 C   0  0  2  0  0  0
    8.7196    6.5159    0.0000 C   0  0  2  0  0  0
    7.9306    6.9714    0.0000 C   0  0  1  0  0  0
    7.1418    6.5159    0.0000 C   0  0  1  0  0  0
    7.9306    7.8822    0.0000 C   0  0
    8.7196    8.3377    0.0000 C   0  0
    9.5082    7.8822    0.0000 C   0  0  1  0  0  0
    9.5082    6.9714    0.0000 C   0  0  1  0  0  0
   11.0860    6.9714    0.0000 C   0  0
   11.0860    7.8822    0.0000 C   0  0  2  0  0  0
   10.2972    8.3377    0.0000 C   0  0  2  0  0  0
    9.5082    8.5882    0.0000 C   0  0
    7.1418    7.1537    0.0000 C   0  0
   10.2972    9.0663    0.0000 C   0  0  2  0  0  0
    9.5554    9.2650    0.0000 C   0  0
   10.9282    9.4306    0.0000 C   0  0
   11.5592    9.0663    0.0000 C   0  0
   12.1903    9.4306    0.0000 C   0  0
   12.8212    9.0663    0.0000 C   0  0
   13.4524    9.4306    0.0000 C   0  0
   12.8212    8.4512    0.0000 C   0  0
    5.0000    5.2794    0.0000 O   0  0
    9.3109    5.1776    0.0000 O   0  0
   11.7739    8.2794    0.0000 O   0  0
   13.9711    9.0865    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 16 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030002

> <Synonyms>
LMST04030002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030002

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28694

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3627    7.4266    0.0000 C   0  0
    5.5683    6.9679    0.0000 C   0  0
    5.5683    6.0506    0.0000 C   0  0  2  0  0  0
    6.3627    5.5918    0.0000 C   0  0
    7.1571    6.0506    0.0000 C   0  0  1  0  0  0
    7.9516    5.5918    0.0000 C   0  0  1  0  0  0
    8.7461    6.0506    0.0000 C   0  0  2  0  0  0
    8.7461    6.9679    0.0000 C   0  0  2  0  0  0
    7.9516    7.4266    0.0000 C   0  0  1  0  0  0
    7.1571    6.9679    0.0000 C   0  0  1  0  0  0
    7.9516    8.3439    0.0000 C   0  0
    8.7461    8.8027    0.0000 C   0  0
    9.5404    8.3439    0.0000 C   0  0  1  0  0  0
    9.5404    7.4266    0.0000 C   0  0  1  0  0  0
   11.1294    7.4266    0.0000 C   0  0
   11.1294    8.3439    0.0000 C   0  0
   10.3349    8.8027    0.0000 C   0  0  2  0  0  0
    9.5404    9.0550    0.0000 C   0  0
    7.1571    7.6102    0.0000 C   0  0
   10.3349    9.5365    0.0000 C   0  0  2  0  0  0
    9.5879    9.7366    0.0000 C   0  0
   10.9705    9.9034    0.0000 C   0  0
   11.6060    9.5365    0.0000 C   0  0
   12.2416    9.9034    0.0000 C   0  0
   12.8770    9.5365    0.0000 C   0  0
   13.5126    9.9034    0.0000 C   0  0
   12.8770    8.9170    0.0000 C   0  0
    5.0000    5.7226    0.0000 O   0  0
    7.9516    5.0000    0.0000 O   0  0
    9.3416    5.6201    0.0000 O   0  0
   13.5141    9.0563    0.0000 O   0  0
   14.0351    9.5569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  6 29  1  1
  7 30  1  6
 25 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030003

> <Synonyms>
LMST04030003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030003

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28695

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3661    6.9838    0.0000 C   0  0
    5.5723    6.5254    0.0000 C   0  0  1  0  0  0
    5.5723    5.6089    0.0000 C   0  0  2  0  0  0
    6.3661    5.1505    0.0000 C   0  0
    7.1599    5.6089    0.0000 C   0  0  1  0  0  0
    7.9536    5.1505    0.0000 C   0  0
    8.7475    5.6089    0.0000 C   0  0  2  0  0  0
    8.7475    6.5254    0.0000 C   0  0  2  0  0  0
    7.9536    6.9838    0.0000 C   0  0  1  0  0  0
    7.1599    6.5254    0.0000 C   0  0  1  0  0  0
    7.9536    7.9003    0.0000 C   0  0
    8.7475    8.3587    0.0000 C   0  0  1  0  0  0
    9.5411    7.9003    0.0000 C   0  0  1  0  0  0
    9.5411    6.9838    0.0000 C   0  0  1  0  0  0
   11.1288    6.9838    0.0000 C   0  0
   11.1288    7.9003    0.0000 C   0  0
   10.3350    8.3587    0.0000 C   0  0  2  0  0  0
    9.5411    8.6107    0.0000 C   0  0
    7.1599    7.1672    0.0000 C   0  0
   10.3350    9.0919    0.0000 C   0  0  2  0  0  0
    9.5886    9.2918    0.0000 C   0  0
   10.9700    9.4585    0.0000 C   0  0
   11.6050    9.0919    0.0000 C   0  0
   12.2400    9.4585    0.0000 C   0  0
   12.8749    9.0919    0.0000 C   0  0
   13.5100    9.4585    0.0000 C   0  0
   12.8749    8.4729    0.0000 C   0  0
    5.0000    6.9810    0.0000 O   0  0
    5.0046    5.2812    0.0000 O   0  0
    9.3425    5.1787    0.0000 O   0  0
    8.7475    9.0441    0.0000 O   0  0
   14.0320    9.1122    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 28  1  1
  3 29  1  6
  7 30  1  6
 12 31  1  6
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030004

> <Synonyms>
LMST04030004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030004

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28696

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3725    6.9930    0.0000 C   0  0
    5.5750    6.5325    0.0000 C   0  0  1  0  0  0
    5.5750    5.6117    0.0000 C   0  0  2  0  0  0
    6.3725    5.1512    0.0000 C   0  0
    7.1699    5.6117    0.0000 C   0  0  1  0  0  0
    7.9674    5.1512    0.0000 C   0  0
    8.7650    5.6117    0.0000 C   0  0  2  0  0  0
    8.7650    6.5325    0.0000 C   0  0  2  0  0  0
    7.9674    6.9930    0.0000 C   0  0  1  0  0  0
    7.1699    6.5325    0.0000 C   0  0  1  0  0  0
    7.9674    7.9138    0.0000 C   0  0
    8.7650    8.3743    0.0000 C   0  0  1  0  0  0
    9.5623    7.9138    0.0000 C   0  0  1  0  0  0
    9.5623    6.9930    0.0000 C   0  0  1  0  0  0
   11.1574    6.9930    0.0000 C   0  0
   11.1574    7.9138    0.0000 C   0  0
   10.3599    8.3743    0.0000 C   0  0  2  0  0  0
    9.5623    8.6276    0.0000 C   0  0
    7.1699    7.1773    0.0000 C   0  0
   10.3599    9.1110    0.0000 C   0  0  2  0  0  0
    9.6100    9.3119    0.0000 C   0  0
   10.9979    9.4793    0.0000 C   0  0
   11.6358    9.1110    0.0000 C   0  0
   12.2738    9.4793    0.0000 C   0  0
   12.9117    9.1110    0.0000 C   0  0
   13.5497    9.4793    0.0000 C   0  0
   12.9117    8.4891    0.0000 C   0  0
    5.0000    6.9902    0.0000 O   0  0
    5.0046    5.2825    0.0000 O   0  0
    9.3628    5.1796    0.0000 O   0  0
    8.7650    9.0630    0.0000 O   0  0
   14.0742    9.1314    0.0000 O   0  0
   13.4689    8.1223    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 28  1  1
  3 29  1  6
  7 30  1  6
 12 31  1  6
 26 32  1  0
 27 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030005

> <Synonyms>
LMST04030005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030005

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28697

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3653    6.9893    0.0000 C   0  0
    5.5694    6.5296    0.0000 C   0  0
    5.5694    5.6106    0.0000 C   0  0  2  0  0  0
    6.3653    5.1509    0.0000 C   0  0
    7.1613    5.6106    0.0000 C   0  0  2  0  0  0
    7.9572    5.1509    0.0000 C   0  0
    8.7533    5.6106    0.0000 C   0  0  2  0  0  0
    8.7533    6.5296    0.0000 C   0  0  2  0  0  0
    7.9572    6.9893    0.0000 C   0  0  1  0  0  0
    7.1613    6.5296    0.0000 C   0  0  1  0  0  0
    7.9572    7.9083    0.0000 C   0  0
    8.7533    8.3679    0.0000 C   0  0  1  0  0  0
    9.5491    7.9083    0.0000 C   0  0  1  0  0  0
    9.5491    6.9893    0.0000 C   0  0  1  0  0  0
   11.1411    6.9893    0.0000 C   0  0
   11.1411    7.9083    0.0000 C   0  0
   10.3452    8.3679    0.0000 C   0  0  2  0  0  0
    9.5491    8.6207    0.0000 C   0  0
    7.1613    7.1732    0.0000 C   0  0
   10.3452    9.1032    0.0000 C   0  0  2  0  0  0
    9.5967    9.3037    0.0000 C   0  0
   10.9819    9.4708    0.0000 C   0  0
   11.6187    9.1032    0.0000 C   0  0
   12.2554    9.4708    0.0000 C   0  0
   12.8921    9.1032    0.0000 C   0  0
   13.5289    9.4708    0.0000 C   0  0
   12.8921    8.4825    0.0000 C   0  0
    5.0000    5.2820    0.0000 O   0  0
    9.3499    5.1792    0.0000 O   0  0
    8.7533    9.0553    0.0000 O   0  0
   13.5304    8.6220    0.0000 O   0  0
   14.0524    9.1236    0.0000 O   0  0
   13.4483    8.1164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 25 31  1  0
 26 32  1  0
 27 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030006

> <Synonyms>
LMST04030006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030006

> <Canonical_Smiles>
C[C@H](CCCC(O)(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28698

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3653    6.9893    0.0000 C   0  0
    5.5694    6.5296    0.0000 C   0  0
    5.5694    5.6106    0.0000 C   0  0  2  0  0  0
    6.3653    5.1509    0.0000 C   0  0
    7.1613    5.6106    0.0000 C   0  0  1  0  0  0
    7.9572    5.1509    0.0000 C   0  0
    8.7533    5.6106    0.0000 C   0  0  2  0  0  0
    8.7533    6.5296    0.0000 C   0  0  2  0  0  0
    7.9572    6.9893    0.0000 C   0  0  1  0  0  0
    7.1613    6.5296    0.0000 C   0  0  1  0  0  0
    7.9572    7.9083    0.0000 C   0  0
    8.7533    8.3679    0.0000 C   0  0  1  0  0  0
    9.5491    7.9083    0.0000 C   0  0  1  0  0  0
    9.5491    6.9893    0.0000 C   0  0  1  0  0  0
   11.1411    6.9893    0.0000 C   0  0
   11.1411    7.9083    0.0000 C   0  0
   10.3452    8.3679    0.0000 C   0  0  2  0  0  0
    9.5491    8.6207    0.0000 C   0  0
    7.1613    7.1732    0.0000 C   0  0
   10.3452    9.1032    0.0000 C   0  0  2  0  0  0
    9.5967    9.3037    0.0000 C   0  0
   10.9819    9.4708    0.0000 C   0  0
   11.6187    9.1032    0.0000 C   0  0
   12.2554    9.4708    0.0000 C   0  0
   12.8921    9.1032    0.0000 C   0  0
   13.5289    9.4708    0.0000 C   0  0
   12.8921    8.4825    0.0000 C   0  0
    5.0000    5.2820    0.0000 O   0  0
    9.3499    5.1792    0.0000 O   0  0
    8.7533    9.0553    0.0000 O   0  0
   13.5304    8.6220    0.0000 O   0  0
   14.0524    9.1236    0.0000 O   0  0
   13.4483    8.1164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 25 31  1  0
 26 32  1  0
 27 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030007

> <Synonyms>
LMST04030007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030007

> <Canonical_Smiles>
C[C@H](CCCC(O)(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28699

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3577    6.9782    0.0000 C   0  0
    5.5662    6.5211    0.0000 C   0  0
    5.5662    5.6072    0.0000 C   0  0  2  0  0  0
    6.3577    5.1501    0.0000 C   0  0
    7.1492    5.6072    0.0000 C   0  0  2  0  0  0
    7.9407    5.1501    0.0000 C   0  0
    8.7324    5.6072    0.0000 C   0  0  2  0  0  0
    8.7324    6.5211    0.0000 C   0  0  2  0  0  0
    7.9407    6.9782    0.0000 C   0  0  1  0  0  0
    7.1492    6.5211    0.0000 C   0  0  1  0  0  0
    7.9407    7.8921    0.0000 C   0  0
    8.7324    8.3492    0.0000 C   0  0  1  0  0  0
    9.5238    7.8921    0.0000 C   0  0  1  0  0  0
    9.5238    6.9782    0.0000 C   0  0  1  0  0  0
   11.1069    6.9782    0.0000 C   0  0
   11.1069    7.8921    0.0000 C   0  0
   10.3154    8.3492    0.0000 C   0  0  2  0  0  0
    9.5238    8.6005    0.0000 C   0  0
    7.1492    7.1611    0.0000 C   0  0
   10.3154    9.0803    0.0000 C   0  0  2  0  0  0
    9.5711    9.2797    0.0000 C   0  0
   10.9486    9.4459    0.0000 C   0  0
   11.5818    9.0803    0.0000 C   0  0
   12.2150    9.4459    0.0000 C   0  0
   12.8481    9.0803    0.0000 C   0  0
   13.4814    9.4459    0.0000 C   0  0
   12.8481    8.4631    0.0000 C   0  0
    5.0000    5.2804    0.0000 O   0  0
    9.3257    5.1782    0.0000 O   0  0
    8.7324    9.0327    0.0000 O   0  0
   14.0020    9.1006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030008

> <Synonyms>
LMST04030008

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030008

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28700

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3643    6.9877    0.0000 C   0  0
    5.5689    6.5285    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  1  0  0  0
    6.3643    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  2  0  0  0
    7.9550    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5285    0.0000 C   0  0  2  0  0  0
    7.9550    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5285    0.0000 C   0  0  1  0  0  0
    7.9550    7.9061    0.0000 C   0  0
    8.7504    8.3654    0.0000 C   0  0  1  0  0  0
    9.5456    7.9061    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1364    6.9877    0.0000 C   0  0
   11.1364    7.9061    0.0000 C   0  0
   10.3411    8.3654    0.0000 C   0  0  2  0  0  0
    9.5456    8.6180    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3411    9.1001    0.0000 C   0  0  2  0  0  0
    9.5932    9.3004    0.0000 C   0  0
   10.9774    9.4674    0.0000 C   0  0
   11.6137    9.1001    0.0000 C   0  0
   12.2499    9.4674    0.0000 C   0  0
   12.8861    9.1001    0.0000 C   0  0
   13.5225    9.4674    0.0000 C   0  0
   12.8861    8.4798    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3466    5.1791    0.0000 O   0  0
    8.7504    9.0522    0.0000 O   0  0
   14.0455    9.1204    0.0000 O   0  0
   13.4419    8.1140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 26 31  1  0
 27 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030009

> <Synonyms>
LMST04030009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030009

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28701

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3530    6.9714    0.0000 C   0  0
    5.5642    6.5159    0.0000 C   0  0
    5.5642    5.6051    0.0000 C   0  0  1  0  0  0
    6.3530    5.1496    0.0000 C   0  0
    7.1418    5.6051    0.0000 C   0  0  2  0  0  0
    7.9306    5.1496    0.0000 C   0  0
    8.7196    5.6051    0.0000 C   0  0  2  0  0  0
    8.7196    6.5159    0.0000 C   0  0  2  0  0  0
    7.9306    6.9714    0.0000 C   0  0  1  0  0  0
    7.1418    6.5159    0.0000 C   0  0  1  0  0  0
    7.9306    7.8822    0.0000 C   0  0
    8.7196    8.3377    0.0000 C   0  0
    9.5082    7.8822    0.0000 C   0  0  1  0  0  0
    9.5082    6.9714    0.0000 C   0  0  1  0  0  0
   11.0860    6.9714    0.0000 C   0  0
   11.0860    7.8822    0.0000 C   0  0  2  0  0  0
   10.2972    8.3377    0.0000 C   0  0  2  0  0  0
    9.5082    8.5882    0.0000 C   0  0
    7.1418    7.1537    0.0000 C   0  0
   10.2972    9.0663    0.0000 C   0  0  2  0  0  0
    9.5554    9.2650    0.0000 C   0  0
   10.9282    9.4306    0.0000 C   0  0
   11.5592    9.0663    0.0000 C   0  0
   12.1903    9.4306    0.0000 C   0  0
   12.8212    9.0663    0.0000 C   0  0
   13.4524    9.4306    0.0000 C   0  0
   12.8212    8.4512    0.0000 C   0  0
    5.0000    5.2794    0.0000 O   0  0
    9.3109    5.1776    0.0000 O   0  0
   11.7739    8.2794    0.0000 O   0  0
   13.9711    9.0865    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 16 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030010

> <Synonyms>
LMST04030010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030010

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28702

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3518    6.9695    0.0000 C   0  0
    5.5637    6.5144    0.0000 C   0  0
    5.5637    5.6045    0.0000 C   0  0  1  0  0  0
    6.3518    5.1494    0.0000 C   0  0
    7.1398    5.6045    0.0000 C   0  0  2  0  0  0
    7.9279    5.1494    0.0000 C   0  0
    8.7160    5.6045    0.0000 C   0  0  2  0  0  0
    8.7160    6.5144    0.0000 C   0  0  2  0  0  0
    7.9279    6.9695    0.0000 C   0  0  1  0  0  0
    7.1398    6.5144    0.0000 C   0  0  1  0  0  0
    7.9279    7.8794    0.0000 C   0  0
    8.7160    8.3345    0.0000 C   0  0
    9.5040    7.8794    0.0000 C   0  0  1  0  0  0
    9.5040    6.9695    0.0000 C   0  0  1  0  0  0
   11.0802    6.9695    0.0000 C   0  0
   11.0802    7.8794    0.0000 C   0  0
   10.2921    8.3345    0.0000 C   0  0  2  0  0  0
    9.5040    8.5848    0.0000 C   0  0
    7.1398    7.1516    0.0000 C   0  0
   10.2921    9.0625    0.0000 C   0  0  2  0  0  0
    9.5511    9.2610    0.0000 C   0  0
   10.9226    9.4264    0.0000 C   0  0
   11.5530    9.0625    0.0000 C   0  0
   12.1834    9.4264    0.0000 C   0  0
   12.8138    9.0625    0.0000 C   0  0
   13.4443    9.4264    0.0000 C   0  0
   12.8138    8.4479    0.0000 C   0  0
    5.0000    5.2792    0.0000 O   0  0
    9.3068    5.1775    0.0000 O   0  0
   13.9626    9.0826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030011

> <Synonyms>
LMST04030011

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030011

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28703

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3589    6.9799    0.0000 C   0  0
    5.5667    6.5225    0.0000 C   0  0
    5.5667    5.6077    0.0000 C   0  0  1  0  0  0
    6.3589    5.1502    0.0000 C   0  0
    7.1511    5.6077    0.0000 C   0  0  2  0  0  0
    7.9434    5.1502    0.0000 C   0  0
    8.7357    5.6077    0.0000 C   0  0  2  0  0  0
    8.7357    6.5225    0.0000 C   0  0  2  0  0  0
    7.9434    6.9799    0.0000 C   0  0  1  0  0  0
    7.1511    6.5225    0.0000 C   0  0  1  0  0  0
    7.9434    7.8947    0.0000 C   0  0
    8.7357    8.3522    0.0000 C   0  0  1  0  0  0
    9.5278    7.8947    0.0000 C   0  0  1  0  0  0
    9.5278    6.9799    0.0000 C   0  0  1  0  0  0
   11.1123    6.9799    0.0000 C   0  0
   11.1123    7.8947    0.0000 C   0  0
   10.3201    8.3522    0.0000 C   0  0  2  0  0  0
    9.5278    8.6037    0.0000 C   0  0
    7.1511    7.1630    0.0000 C   0  0
   10.3201    9.0840    0.0000 C   0  0  2  0  0  0
    9.5751    9.2835    0.0000 C   0  0
   10.9539    9.4498    0.0000 C   0  0
   11.5877    9.0840    0.0000 C   0  0
   12.2215    9.4498    0.0000 C   0  0
   12.8551    9.0840    0.0000 C   0  0
   13.4890    9.4498    0.0000 C   0  0
   12.8551    8.4661    0.0000 C   0  0
    5.0000    5.2806    0.0000 O   0  0
    9.3295    5.1784    0.0000 O   0  0
    8.7357    9.0363    0.0000 O   0  0
   13.4904    8.6051    0.0000 O   0  0
   14.0100    9.1042    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 25 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030012

> <Synonyms>
LMST04030012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030012

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28704

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3618    6.9842    0.0000 C   0  0
    5.5679    6.5257    0.0000 C   0  0
    5.5679    5.6090    0.0000 C   0  0  2  0  0  0
    6.3618    5.1506    0.0000 C   0  0
    7.1557    5.6090    0.0000 C   0  0  2  0  0  0
    7.9496    5.1506    0.0000 C   0  0
    8.7436    5.6090    0.0000 C   0  0  2  0  0  0
    8.7436    6.5257    0.0000 C   0  0  2  0  0  0
    7.9496    6.9842    0.0000 C   0  0  1  0  0  0
    7.1557    6.5257    0.0000 C   0  0  1  0  0  0
    7.9496    7.9008    0.0000 C   0  0
    8.7436    8.3593    0.0000 C   0  0  1  0  0  0
    9.5374    7.9008    0.0000 C   0  0  1  0  0  0
    9.5374    6.9842    0.0000 C   0  0  1  0  0  0
   11.1254    6.9842    0.0000 C   0  0
   11.1254    7.9008    0.0000 C   0  0
   10.3315    8.3593    0.0000 C   0  0  2  0  0  0
    9.5374    8.6114    0.0000 C   0  0
    7.1557    7.1676    0.0000 C   0  0
   10.3315    9.0927    0.0000 C   0  0  2  0  0  0
    9.5849    9.2927    0.0000 C   0  0
   10.9666    9.4593    0.0000 C   0  0
   11.6017    9.0927    0.0000 C   0  0
   12.2368    9.4593    0.0000 C   0  0
   12.8719    9.0927    0.0000 C   0  0
   13.5071    9.4593    0.0000 C   0  0
   12.8719    8.4735    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
    9.3388    5.1788    0.0000 O   0  0
    8.7436    9.0449    0.0000 O   0  0
   12.2354    9.9861    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030013

> <Synonyms>
LMST04030013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030013

> <Canonical_Smiles>
CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28705

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3589    6.9799    0.0000 C   0  0
    5.5667    6.5225    0.0000 C   0  0
    5.5667    5.6077    0.0000 C   0  0  2  0  0  0
    6.3589    5.1502    0.0000 C   0  0
    7.1511    5.6077    0.0000 C   0  0  2  0  0  0
    7.9434    5.1502    0.0000 C   0  0
    8.7357    5.6077    0.0000 C   0  0  2  0  0  0
    8.7357    6.5225    0.0000 C   0  0  2  0  0  0
    7.9434    6.9799    0.0000 C   0  0  1  0  0  0
    7.1511    6.5225    0.0000 C   0  0  1  0  0  0
    7.9434    7.8947    0.0000 C   0  0
    8.7357    8.3522    0.0000 C   0  0  1  0  0  0
    9.5278    7.8947    0.0000 C   0  0  1  0  0  0
    9.5278    6.9799    0.0000 C   0  0  1  0  0  0
   11.1123    6.9799    0.0000 C   0  0
   11.1123    7.8947    0.0000 C   0  0
   10.3201    8.3522    0.0000 C   0  0  2  0  0  0
    9.5278    8.6037    0.0000 C   0  0
    7.1511    7.1630    0.0000 C   0  0
   10.3201    9.0840    0.0000 C   0  0  2  0  0  0
    9.5751    9.2835    0.0000 C   0  0
   10.9539    9.4498    0.0000 C   0  0
   11.5877    9.0840    0.0000 C   0  0
   12.2215    9.4498    0.0000 C   0  0
   12.8551    9.0840    0.0000 C   0  0
   13.4890    9.4498    0.0000 C   0  0
   12.8551    8.4661    0.0000 C   0  0
    5.0000    5.2806    0.0000 O   0  0
    9.3295    5.1784    0.0000 O   0  0
    8.7357    9.0363    0.0000 O   0  0
   13.4904    8.6051    0.0000 O   0  0
   14.0100    9.1042    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 25 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030015

> <Synonyms>
LMST04030015

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030015

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28706

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  2  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   12.2781   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030017

> <Synonyms>
LMST04030017

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030017

> <Canonical_Smiles>
CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28707

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   12.2781   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030018

> <Synonyms>
LMST04030018

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030018

> <Canonical_Smiles>
CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28708

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3643    6.9877    0.0000 C   0  0
    5.5689    6.5285    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3643    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  2  0  0  0
    7.9550    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5285    0.0000 C   0  0  2  0  0  0
    7.9550    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5285    0.0000 C   0  0  1  0  0  0
    7.9550    7.9061    0.0000 C   0  0
    8.7504    8.3654    0.0000 C   0  0  1  0  0  0
    9.5456    7.9061    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1364    6.9877    0.0000 C   0  0
   11.1364    7.9061    0.0000 C   0  0
   10.3411    8.3654    0.0000 C   0  0  2  0  0  0
    9.5456    8.6180    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3411    9.1001    0.0000 C   0  0  2  0  0  0
    9.5932    9.3004    0.0000 C   0  0
   10.9774    9.4674    0.0000 C   0  0
   11.6137    9.1001    0.0000 C   0  0
   12.2499    9.4674    0.0000 C   0  0
   12.8861    9.1001    0.0000 C   0  0
   13.5225    9.4674    0.0000 C   0  0
   12.8861    8.4798    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3466    5.1791    0.0000 O   0  0
    8.7504    9.0522    0.0000 O   0  0
   14.0455    9.1204    0.0000 O   0  0
   13.4419    8.1140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  1  0
 27 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030019

> <Synonyms>
LMST04030019

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030019

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28709

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3518    6.9695    0.0000 C   0  0
    5.5637    6.5144    0.0000 C   0  0
    5.5637    5.6045    0.0000 C   0  0  2  0  0  0
    6.3518    5.1494    0.0000 C   0  0
    7.1398    5.6045    0.0000 C   0  0  1  0  0  0
    7.9279    5.1494    0.0000 C   0  0
    8.7160    5.6045    0.0000 C   0  0  2  0  0  0
    8.7160    6.5144    0.0000 C   0  0  2  0  0  0
    7.9279    6.9695    0.0000 C   0  0  1  0  0  0
    7.1398    6.5144    0.0000 C   0  0  1  0  0  0
    7.9279    7.8794    0.0000 C   0  0
    8.7160    8.3345    0.0000 C   0  0
    9.5040    7.8794    0.0000 C   0  0  1  0  0  0
    9.5040    6.9695    0.0000 C   0  0  1  0  0  0
   11.0802    6.9695    0.0000 C   0  0
   11.0802    7.8794    0.0000 C   0  0
   10.2921    8.3345    0.0000 C   0  0  2  0  0  0
    9.5040    8.5848    0.0000 C   0  0
    7.1398    7.1516    0.0000 C   0  0
   10.2921    9.0625    0.0000 C   0  0  2  0  0  0
    9.5511    9.2610    0.0000 C   0  0
   10.9226    9.4264    0.0000 C   0  0
   11.5530    9.0625    0.0000 C   0  0
   12.1834    9.4264    0.0000 C   0  0
   12.8138    9.0625    0.0000 C   0  0
   13.4443    9.4264    0.0000 C   0  0
   12.8138    8.4479    0.0000 C   0  0
    5.0000    5.2792    0.0000 O   0  0
    9.3068    5.1775    0.0000 O   0  0
   13.9626    9.0826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  1  0
M  END
> <Source>
LipidMaps
SanDiego_SBML

> <Source_Id>
LMST04030020
M_xol7ah3_m

> <Synonyms>
LMST04030020
3alpha,7alpha,26-Trihydroxy-5beta-cholestane

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LMST04030020

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28710

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3447    6.9592    0.0000 C   0  0
    5.5608    6.5065    0.0000 C   0  0
    5.5608    5.6014    0.0000 C   0  0  2  0  0  0
    6.3447    5.1487    0.0000 C   0  0
    7.1286    5.6014    0.0000 C   0  0  1  0  0  0
    7.9125    5.1487    0.0000 C   0  0
    8.6965    5.6014    0.0000 C   0  0  2  0  0  0
    8.6965    6.5065    0.0000 C   0  0  2  0  0  0
    7.9125    6.9592    0.0000 C   0  0  1  0  0  0
    7.1286    6.5065    0.0000 C   0  0  1  0  0  0
    7.9125    7.8644    0.0000 C   0  0
    8.6965    8.3170    0.0000 C   0  0
    9.4804    7.8644    0.0000 C   0  0  1  0  0  0
    9.4804    6.9592    0.0000 C   0  0  1  0  0  0
   11.0483    6.9592    0.0000 C   0  0
   11.0483    7.8644    0.0000 C   0  0
   10.2644    8.3170    0.0000 C   0  0  2  0  0  0
    9.4804    8.5660    0.0000 C   0  0
    7.1286    7.1403    0.0000 C   0  0
   10.2644    9.0412    0.0000 C   0  0  2  0  0  0
    9.5272    9.2387    0.0000 C   0  0
   10.8915    9.4032    0.0000 C   0  0
   11.5187    9.0412    0.0000 C   0  0
   12.1458    9.4032    0.0000 C   0  0
   12.7728    9.0412    0.0000 C   0  0
   13.4001    9.4032    0.0000 C   0  0
   12.7728    8.4298    0.0000 C   0  0
    5.0000    5.2777    0.0000 O   0  0
    9.2842    5.1765    0.0000 O   0  0
   13.4015    8.5673    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030021

> <Synonyms>
LMST04030021

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030021

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28711

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3559    6.9756    0.0000 C   0  0
    5.5655    6.5191    0.0000 C   0  0
    5.5655    5.6064    0.0000 C   0  0  2  0  0  0
    6.3559    5.1499    0.0000 C   0  0
    7.1464    5.6064    0.0000 C   0  0  1  0  0  0
    7.9369    5.1499    0.0000 C   0  0
    8.7275    5.6064    0.0000 C   0  0  2  0  0  0
    8.7275    6.5191    0.0000 C   0  0  2  0  0  0
    7.9369    6.9756    0.0000 C   0  0  1  0  0  0
    7.1464    6.5191    0.0000 C   0  0  1  0  0  0
    7.9369    7.8883    0.0000 C   0  0
    8.7275    8.3448    0.0000 C   0  0
    9.5179    7.8883    0.0000 C   0  0  1  0  0  0
    9.5179    6.9756    0.0000 C   0  0  1  0  0  0
   11.0989    6.9756    0.0000 C   0  0
   11.0989    7.8883    0.0000 C   0  0
   10.3085    8.3448    0.0000 C   0  0  2  0  0  0
    9.5179    8.5958    0.0000 C   0  0
    7.1464    7.1583    0.0000 C   0  0
   10.3085    9.0750    0.0000 C   0  0  2  0  0  0
    9.5651    9.2741    0.0000 C   0  0
   10.9408    9.4401    0.0000 C   0  0
   11.5732    9.0750    0.0000 C   0  0
   12.2056    9.4401    0.0000 C   0  0
   12.8379    9.0750    0.0000 C   0  0
   13.4704    9.4401    0.0000 C   0  0
   12.8379    8.4585    0.0000 C   0  0
    5.0000    5.2800    0.0000 O   0  0
    9.3200    5.1780    0.0000 O   0  0
   12.2042    9.9646    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 24 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030022

> <Synonyms>
LMST04030022

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030022

> <Canonical_Smiles>
CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28712

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7503    5.6101    0.0000 C   0  0  2  0  0  0
    8.7503    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7503    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   12.2484    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 24 30  1  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030023

> <Synonyms>
LMST04030023

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030023

> <Canonical_Smiles>
CC(CO)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28713

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3531    6.9715    0.0000 C   0  0
    5.5643    6.5160    0.0000 C   0  0
    5.5643    5.6051    0.0000 C   0  0  2  0  0  0
    6.3531    5.1496    0.0000 C   0  0
    7.1420    5.6051    0.0000 C   0  0  1  0  0  0
    7.9308    5.1496    0.0000 C   0  0
    8.7198    5.6051    0.0000 C   0  0  2  0  0  0
    8.7198    6.5160    0.0000 C   0  0  2  0  0  0
    7.9308    6.9715    0.0000 C   0  0  1  0  0  0
    7.1420    6.5160    0.0000 C   0  0  1  0  0  0
    7.9308    7.8824    0.0000 C   0  0
    8.7198    8.3379    0.0000 C   0  0
    9.5085    7.8824    0.0000 C   0  0  1  0  0  0
    9.5085    6.9715    0.0000 C   0  0  1  0  0  0
   11.0864    6.9715    0.0000 C   0  0
   11.0864    7.8824    0.0000 C   0  0
   10.2975    8.3379    0.0000 C   0  0  2  0  0  0
    9.5085    8.5884    0.0000 C   0  0
    7.1420    7.1538    0.0000 C   0  0
   10.2975    9.0666    0.0000 C   0  0  2  0  0  0
    9.5557    9.2653    0.0000 C   0  0
   10.9286    9.4309    0.0000 C   0  0
   11.5597    9.0666    0.0000 C   0  0
   12.1908    9.4309    0.0000 C   0  0
   12.8217    9.0666    0.0000 C   0  0
   13.4529    9.4309    0.0000 C   0  0
   12.8217    8.4514    0.0000 C   0  0
    5.0000    5.2794    0.0000 O   0  0
    9.3111    5.1776    0.0000 O   0  0
   13.4544    8.5897    0.0000 O   0  0
   13.9717    9.0868    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 25 30  1  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030024

> <Synonyms>
LMST04030024

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030024

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28714

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3586    6.9795    0.0000 C   0  0
    5.5666    6.5221    0.0000 C   0  0
    5.5666    5.6076    0.0000 C   0  0  2  0  0  0
    6.3586    5.1502    0.0000 C   0  0
    7.1506    5.6076    0.0000 C   0  0  1  0  0  0
    7.9426    5.1502    0.0000 C   0  0
    8.7348    5.6076    0.0000 C   0  0  2  0  0  0
    8.7348    6.5221    0.0000 C   0  0  2  0  0  0
    7.9426    6.9795    0.0000 C   0  0  1  0  0  0
    7.1506    6.5221    0.0000 C   0  0  1  0  0  0
    7.9426    7.8940    0.0000 C   0  0
    8.7348    8.3513    0.0000 C   0  0
    9.5267    7.8940    0.0000 C   0  0  1  0  0  0
    9.5267    6.9795    0.0000 C   0  0  1  0  0  0
   11.1109    6.9795    0.0000 C   0  0
   11.1109    7.8940    0.0000 C   0  0
   10.3188    8.3513    0.0000 C   0  0  2  0  0  0
    9.5267    8.6029    0.0000 C   0  0
    7.1506    7.1625    0.0000 C   0  0
   10.3188    9.0830    0.0000 C   0  0  2  0  0  0
    9.5740    9.2825    0.0000 C   0  0
   10.9525    9.4488    0.0000 C   0  0
   11.5861    9.0830    0.0000 C   0  0
   12.2197    9.4488    0.0000 C   0  0
   12.8532    9.0830    0.0000 C   0  0
   13.4869    9.4488    0.0000 C   0  0
   12.8532    8.4653    0.0000 C   0  0
    5.0000    5.2806    0.0000 O   0  0
    9.3285    5.1784    0.0000 O   0  0
   14.0078    9.1032    0.0000 O   0  0
   13.4067    8.1010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  1  0
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030025

> <Synonyms>
LMST04030025

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030025

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28715

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3627    7.4266    0.0000 C   0  0
    5.5683    6.9679    0.0000 C   0  0
    5.5683    6.0506    0.0000 C   0  0  2  0  0  0
    6.3627    5.5918    0.0000 C   0  0
    7.1571    6.0506    0.0000 C   0  0  1  0  0  0
    7.9516    5.5918    0.0000 C   0  0  1  0  0  0
    8.7461    6.0506    0.0000 C   0  0  1  0  0  0
    8.7461    6.9679    0.0000 C   0  0  2  0  0  0
    7.9516    7.4266    0.0000 C   0  0  1  0  0  0
    7.1571    6.9679    0.0000 C   0  0  1  0  0  0
    7.9516    8.3439    0.0000 C   0  0
    8.7461    8.8027    0.0000 C   0  0
    9.5404    8.3439    0.0000 C   0  0  1  0  0  0
    9.5404    7.4266    0.0000 C   0  0  1  0  0  0
   11.1294    7.4266    0.0000 C   0  0
   11.1294    8.3439    0.0000 C   0  0
   10.3349    8.8027    0.0000 C   0  0  2  0  0  0
    9.5404    9.0550    0.0000 C   0  0
    7.1571    7.6102    0.0000 C   0  0
   10.3349    9.5365    0.0000 C   0  0  2  0  0  0
    9.5879    9.7366    0.0000 C   0  0
   10.9705    9.9034    0.0000 C   0  0
   11.6060    9.5365    0.0000 C   0  0
   12.2416    9.9034    0.0000 C   0  0
   12.8770    9.5365    0.0000 C   0  0
   13.5126    9.9034    0.0000 C   0  0
   12.8770    8.9170    0.0000 C   0  0
    5.0000    5.7226    0.0000 O   0  0
    7.9516    5.0000    0.0000 O   0  0
    9.3416    5.6201    0.0000 O   0  0
   13.5141    9.0563    0.0000 O   0  0
   14.0351    9.5569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  6 29  1  1
  7 30  1  1
 25 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030026

> <Synonyms>
LMST04030026

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030026

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28716

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3627    7.4266    0.0000 C   0  0
    5.5683    6.9679    0.0000 C   0  0
    5.5683    6.0506    0.0000 C   0  0  2  0  0  0
    6.3627    5.5918    0.0000 C   0  0
    7.1571    6.0506    0.0000 C   0  0  1  0  0  0
    7.9516    5.5918    0.0000 C   0  0  2  0  0  0
    8.7461    6.0506    0.0000 C   0  0  1  0  0  0
    8.7461    6.9679    0.0000 C   0  0  2  0  0  0
    7.9516    7.4266    0.0000 C   0  0  1  0  0  0
    7.1571    6.9679    0.0000 C   0  0  1  0  0  0
    7.9516    8.3439    0.0000 C   0  0
    8.7461    8.8027    0.0000 C   0  0
    9.5404    8.3439    0.0000 C   0  0  1  0  0  0
    9.5404    7.4266    0.0000 C   0  0  1  0  0  0
   11.1294    7.4266    0.0000 C   0  0
   11.1294    8.3439    0.0000 C   0  0
   10.3349    8.8027    0.0000 C   0  0  2  0  0  0
    9.5404    9.0550    0.0000 C   0  0
    7.1571    7.6102    0.0000 C   0  0
   10.3349    9.5365    0.0000 C   0  0  2  0  0  0
    9.5879    9.7366    0.0000 C   0  0
   10.9705    9.9034    0.0000 C   0  0
   11.6060    9.5365    0.0000 C   0  0
   12.2416    9.9034    0.0000 C   0  0
   12.8770    9.5365    0.0000 C   0  0
   13.5126    9.9034    0.0000 C   0  0
   12.8770    8.9170    0.0000 C   0  0
    5.0000    5.7226    0.0000 O   0  0
    7.9516    5.0000    0.0000 O   0  0
    9.3416    5.6201    0.0000 O   0  0
   13.5141    9.0563    0.0000 O   0  0
   14.0351    9.5569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  6 29  1  6
  7 30  1  1
 25 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030027

> <Synonyms>
LMST04030027

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030027

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28717

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3616    7.4246    0.0000 C   0  0
    5.5678    6.9663    0.0000 C   0  0
    5.5678    6.0497    0.0000 C   0  0  2  0  0  0
    6.3616    5.5914    0.0000 C   0  0
    7.1553    6.0497    0.0000 C   0  0  1  0  0  0
    7.9491    5.5914    0.0000 C   0  0  1  0  0  0
    8.7430    6.0497    0.0000 C   0  0  2  0  0  0
    8.7430    6.9663    0.0000 C   0  0  2  0  0  0
    7.9491    7.4246    0.0000 C   0  0  1  0  0  0
    7.1553    6.9663    0.0000 C   0  0  1  0  0  0
    7.9491    8.3412    0.0000 C   0  0
    8.7430    8.7996    0.0000 C   0  0
    9.5367    8.3412    0.0000 C   0  0  1  0  0  0
    9.5367    7.4246    0.0000 C   0  0  1  0  0  0
   11.1243    7.4246    0.0000 C   0  0
   11.1243    8.3412    0.0000 C   0  0
   10.3305    8.7996    0.0000 C   0  0  2  0  0  0
    9.5367    9.0516    0.0000 C   0  0
    7.1553    7.6081    0.0000 C   0  0
   10.3305    9.5328    0.0000 C   0  0  2  0  0  0
    9.5841    9.7327    0.0000 C   0  0
   10.9656    9.8994    0.0000 C   0  0
   11.6006    9.5328    0.0000 C   0  0
   12.2356    9.8994    0.0000 C   0  0
   12.8705    9.5328    0.0000 C   0  0
   13.5056    9.8994    0.0000 C   0  0
   12.8705    8.9138    0.0000 C   0  0
    5.0000    5.7220    0.0000 O   0  0
    7.9491    5.0000    0.0000 O   0  0
    9.3380    5.6196    0.0000 O   0  0
   14.0277    9.5531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  6 29  1  1
  7 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030028

> <Synonyms>
LMST04030028

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030028

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28718

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3507    6.9680    0.0000 C   0  0
    5.5633    6.5133    0.0000 C   0  0
    5.5633    5.6041    0.0000 C   0  0  2  0  0  0
    6.3507    5.1493    0.0000 C   0  0
    7.1382    5.6041    0.0000 C   0  0  1  0  0  0
    7.9256    5.1493    0.0000 C   0  0
    8.7132    5.6041    0.0000 C   0  0
    8.7132    6.5133    0.0000 C   0  0  2  0  0  0
    7.9256    6.9680    0.0000 C   0  0  1  0  0  0
    7.1382    6.5133    0.0000 C   0  0  1  0  0  0
    7.9256    7.8773    0.0000 C   0  0
    8.7132    8.3320    0.0000 C   0  0  1  0  0  0
    9.5005    7.8773    0.0000 C   0  0  1  0  0  0
    9.5005    6.9680    0.0000 C   0  0  1  0  0  0
   11.0756    6.9680    0.0000 C   0  0
   11.0756    7.8773    0.0000 C   0  0
   10.2881    8.3320    0.0000 C   0  0  2  0  0  0
    9.5005    8.5821    0.0000 C   0  0
    7.1382    7.1500    0.0000 C   0  0
   10.2881    9.0594    0.0000 C   0  0  2  0  0  0
    9.5476    9.2578    0.0000 C   0  0
   10.9181    9.4231    0.0000 C   0  0
   11.5480    9.0594    0.0000 C   0  0
   12.1780    9.4231    0.0000 C   0  0
   12.8079    9.0594    0.0000 C   0  0
   13.4379    9.4231    0.0000 C   0  0
   12.8079    8.4453    0.0000 C   0  0
    5.0000    5.2789    0.0000 O   0  0
    8.7132    9.0120    0.0000 O   0  0
   13.4394    8.5834    0.0000 O   0  0
    9.3035    5.1773    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
 25 30  1  0
  7 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030029

> <Synonyms>
LMST04030029

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030029

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28719

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3708    6.9972    0.0000 C   0  0
    5.5716    6.5357    0.0000 C   0  0
    5.5716    5.6130    0.0000 C   0  0  2  0  0  0
    6.3708    5.1515    0.0000 C   0  0
    7.1699    5.6130    0.0000 C   0  0  1  0  0  0
    7.9690    5.1515    0.0000 C   0  0
    8.7682    5.6130    0.0000 C   0  0  2  0  0  0
    8.7682    6.5357    0.0000 C   0  0  2  0  0  0
    7.9690    6.9972    0.0000 C   0  0  1  0  0  0
    7.1699    6.5357    0.0000 C   0  0  1  0  0  0
    7.9690    7.9199    0.0000 C   0  0
    8.7682    8.3814    0.0000 C   0  0  1  0  0  0
    9.5672    7.9199    0.0000 C   0  0  1  0  0  0
    9.5672    6.9972    0.0000 C   0  0  1  0  0  0
   11.1656    6.9972    0.0000 C   0  0
   11.1656    7.9199    0.0000 C   0  0
   10.3665    8.3814    0.0000 C   0  0  2  0  0  0
    9.5672    8.6351    0.0000 C   0  0
    7.1699    7.1818    0.0000 C   0  0
   10.3665    9.1195    0.0000 C   0  0  2  0  0  0
    9.6150    9.3209    0.0000 C   0  0
   11.0058    9.4886    0.0000 C   0  0
   11.6451    9.1195    0.0000 C   0  0
   12.2844    9.4886    0.0000 C   0  0
   12.9236    9.1195    0.0000 C   0  0
   13.5630    9.4886    0.0000 C   0  0
   12.9236    8.4963    0.0000 C   0  0
    5.0000    5.2831    0.0000 O   0  0
    9.3673    5.1800    0.0000 O   0  0
    8.7682    9.0714    0.0000 O   0  0
   12.2829   10.0189    0.0000 O   0  0
   13.5644    8.6365    0.0000 O   0  0
   14.0885    9.1400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 25 32  1  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030030

> <Synonyms>
LMST04030030

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030030

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28720

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3603    6.9820    0.0000 C   0  0
    5.5673    6.5240    0.0000 C   0  0
    5.5673    5.6083    0.0000 C   0  0  2  0  0  0
    6.3603    5.1504    0.0000 C   0  0
    7.1533    5.6083    0.0000 C   0  0  1  0  0  0
    7.9464    5.1504    0.0000 C   0  0
    8.7395    5.6083    0.0000 C   0  0  2  0  0  0
    8.7395    6.5240    0.0000 C   0  0  2  0  0  0
    7.9464    6.9820    0.0000 C   0  0  1  0  0  0
    7.1533    6.5240    0.0000 C   0  0  1  0  0  0
    7.9464    7.8976    0.0000 C   0  0
    8.7395    8.3556    0.0000 C   0  0  1  0  0  0
    9.5324    7.8976    0.0000 C   0  0  1  0  0  0
    9.5324    6.9820    0.0000 C   0  0  1  0  0  0
   11.1186    6.9820    0.0000 C   0  0
   11.1186    7.8976    0.0000 C   0  0
   10.3256    8.3556    0.0000 C   0  0  2  0  0  0
    9.5324    8.6074    0.0000 C   0  0
    7.1533    7.1652    0.0000 C   0  0
   10.3256    9.0881    0.0000 C   0  0  2  0  0  0
    9.5798    9.2879    0.0000 C   0  0
   10.9600    9.4544    0.0000 C   0  0
   11.5944    9.0881    0.0000 C   0  0
   12.2288    9.4544    0.0000 C   0  0
   12.8631    9.0881    0.0000 C   0  0
   13.4977    9.4544    0.0000 C   0  0
   12.8631    8.4697    0.0000 C   0  0
    5.0000    5.2809    0.0000 O   0  0
    9.3340    5.1786    0.0000 O   0  0
    8.7395    9.0404    0.0000 O   0  0
   10.9600   10.0457    0.0000 O   0  0
   13.4991    8.6087    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 22 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030032

> <Synonyms>
LMST04030032

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030032

> <Canonical_Smiles>
C[C@H](C(O)CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28721

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3618    6.9842    0.0000 C   0  0
    5.5679    6.5257    0.0000 C   0  0
    5.5679    5.6090    0.0000 C   0  0  2  0  0  0
    6.3618    5.1506    0.0000 C   0  0
    7.1557    5.6090    0.0000 C   0  0  1  0  0  0
    7.9496    5.1506    0.0000 C   0  0
    8.7436    5.6090    0.0000 C   0  0  2  0  0  0
    8.7436    6.5257    0.0000 C   0  0  2  0  0  0
    7.9496    6.9842    0.0000 C   0  0  1  0  0  0
    7.1557    6.5257    0.0000 C   0  0  1  0  0  0
    7.9496    7.9008    0.0000 C   0  0
    8.7436    8.3593    0.0000 C   0  0  1  0  0  0
    9.5374    7.9008    0.0000 C   0  0  1  0  0  0
    9.5374    6.9842    0.0000 C   0  0  1  0  0  0
   11.1254    6.9842    0.0000 C   0  0
   11.1254    7.9008    0.0000 C   0  0
   10.3315    8.3593    0.0000 C   0  0  2  0  0  0
    9.5374    8.6114    0.0000 C   0  0
    7.1557    7.1676    0.0000 C   0  0
   10.3315    9.0927    0.0000 C   0  0  2  0  0  0
    9.5849    9.2927    0.0000 C   0  0
   10.9666    9.4593    0.0000 C   0  0
   11.6017    9.0927    0.0000 C   0  0
   12.2368    9.4593    0.0000 C   0  0
   12.8719    9.0927    0.0000 C   0  0
   13.5071    9.4593    0.0000 C   0  0
   12.8719    8.4735    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
    9.3388    5.1788    0.0000 O   0  0
    8.7436    9.0449    0.0000 O   0  0
   12.2354    9.9861    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030034

> <Synonyms>
LMST04030034

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030034

> <Canonical_Smiles>
CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28722

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3493    6.9659    0.0000 C   0  0
    5.5627    6.5117    0.0000 C   0  0
    5.5627    5.6034    0.0000 C   0  0  2  0  0  0
    6.3493    5.1492    0.0000 C   0  0
    7.1359    5.6034    0.0000 C   0  0  1  0  0  0
    7.9225    5.1492    0.0000 C   0  0
    8.7093    5.6034    0.0000 C   0  0  2  0  0  0
    8.7093    6.5117    0.0000 C   0  0  2  0  0  0
    7.9225    6.9659    0.0000 C   0  0  1  0  0  0
    7.1359    6.5117    0.0000 C   0  0  1  0  0  0
    7.9225    7.8742    0.0000 C   0  0
    8.7093    8.3285    0.0000 C   0  0  1  0  0  0
    9.4958    7.8742    0.0000 C   0  0  1  0  0  0
    9.4958    6.9659    0.0000 C   0  0  1  0  0  0
   11.0691    6.9659    0.0000 C   0  0
   11.0691    7.8742    0.0000 C   0  0
   10.2825    8.3285    0.0000 C   0  0  2  0  0  0
    9.4958    8.5783    0.0000 C   0  0
    7.1359    7.1477    0.0000 C   0  0
   10.2825    9.0551    0.0000 C   0  0  2  0  0  0
    9.5428    9.2532    0.0000 C   0  0
   10.9118    9.4184    0.0000 C   0  0
   11.5411    9.0551    0.0000 C   0  0
   12.1704    9.4184    0.0000 C   0  0
   12.7996    9.0551    0.0000 C   0  0
   13.4290    9.4184    0.0000 C   0  0
   12.7996    8.4416    0.0000 C   0  0
    5.0000    5.2786    0.0000 O   0  0
    9.2989    5.1771    0.0000 O   0  0
    8.7093    9.0077    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030036

> <Synonyms>
LMST04030036

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030036

> <Canonical_Smiles>
C[C@H](CCCC(=C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28723

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3592    6.9804    0.0000 C   0  0
    5.5668    6.5228    0.0000 C   0  0
    5.5668    5.6079    0.0000 C   0  0  2  0  0  0
    6.3592    5.1503    0.0000 C   0  0
    7.1516    5.6079    0.0000 C   0  0  1  0  0  0
    7.9440    5.1503    0.0000 C   0  0
    8.7365    5.6079    0.0000 C   0  0  2  0  0  0
    8.7365    6.5228    0.0000 C   0  0  2  0  0  0
    7.9440    6.9804    0.0000 C   0  0  1  0  0  0
    7.1516    6.5228    0.0000 C   0  0  1  0  0  0
    7.9440    7.8953    0.0000 C   0  0
    8.7365    8.3529    0.0000 C   0  0  1  0  0  0
    9.5288    7.8953    0.0000 C   0  0  1  0  0  0
    9.5288    6.9804    0.0000 C   0  0  1  0  0  0
   11.1137    6.9804    0.0000 C   0  0
   11.1137    7.8953    0.0000 C   0  0
   10.3213    8.3529    0.0000 C   0  0  2  0  0  0
    9.5288    8.6045    0.0000 C   0  0
    7.1516    7.1635    0.0000 C   0  0
   10.3213    9.0848    0.0000 C   0  0  2  0  0  0
    9.5761    9.2845    0.0000 C   0  0
   10.9552    9.4508    0.0000 C   0  0
   11.5891    9.0848    0.0000 C   0  0
   12.2230    9.4508    0.0000 C   0  0
   12.8568    9.0848    0.0000 C   0  0
   13.4909    9.4508    0.0000 C   0  0
   12.8568    8.4669    0.0000 C   0  0
    5.0000    5.2807    0.0000 O   0  0
    9.3305    5.1784    0.0000 O   0  0
    8.7365    9.0372    0.0000 O   0  0
   11.5877    8.4669    0.0000 O   0  0
   13.4923    8.6059    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 23 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030038

> <Synonyms>
LMST04030038

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030038

> <Canonical_Smiles>
C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28724

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3629    6.9858    0.0000 C   0  0
    5.5684    6.5270    0.0000 C   0  0
    5.5684    5.6095    0.0000 C   0  0  2  0  0  0
    6.3629    5.1507    0.0000 C   0  0
    7.1575    5.6095    0.0000 C   0  0  1  0  0  0
    7.9520    5.1507    0.0000 C   0  0
    8.7467    5.6095    0.0000 C   0  0  2  0  0  0
    8.7467    6.5270    0.0000 C   0  0  2  0  0  0
    7.9520    6.9858    0.0000 C   0  0  1  0  0  0
    7.1575    6.5270    0.0000 C   0  0  1  0  0  0
    7.9520    7.9032    0.0000 C   0  0
    8.7467    8.3621    0.0000 C   0  0  1  0  0  0
    9.5412    7.9032    0.0000 C   0  0  1  0  0  0
    9.5412    6.9858    0.0000 C   0  0  1  0  0  0
   11.1304    6.9858    0.0000 C   0  0
   11.1304    7.9032    0.0000 C   0  0
   10.3358    8.3621    0.0000 C   0  0  2  0  0  0
    9.5412    8.6144    0.0000 C   0  0
    7.1575    7.1694    0.0000 C   0  0
   10.3358    9.0960    0.0000 C   0  0  2  0  0  0
    9.5886    9.2962    0.0000 C   0  0
   10.9715    9.4630    0.0000 C   0  0
   11.6071    9.0960    0.0000 C   0  0
   12.2428    9.4630    0.0000 C   0  0
   12.8783    9.0960    0.0000 C   0  0
   13.5141    9.4630    0.0000 C   0  0
   12.8783    8.4764    0.0000 C   0  0
    5.0000    5.2815    0.0000 O   0  0
    9.3423    5.1789    0.0000 O   0  0
    8.7467    9.0482    0.0000 O   0  0
   12.2413    9.9902    0.0000 O   0  0
   13.5155    8.6157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030039

> <Synonyms>
LMST04030039

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030039

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28725

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3761    7.0049    0.0000 C   0  0
    5.5739    6.5417    0.0000 C   0  0
    5.5739    5.6154    0.0000 C   0  0  2  0  0  0
    6.3761    5.1521    0.0000 C   0  0
    7.1783    5.6154    0.0000 C   0  0  1  0  0  0
    7.9805    5.1521    0.0000 C   0  0
    8.7829    5.6154    0.0000 C   0  0  2  0  0  0
    8.7829    6.5417    0.0000 C   0  0  2  0  0  0
    7.9805    7.0049    0.0000 C   0  0  1  0  0  0
    7.1783    6.5417    0.0000 C   0  0  1  0  0  0
    7.9805    7.9312    0.0000 C   0  0
    8.7829    8.3945    0.0000 C   0  0  1  0  0  0
    9.5850    7.9312    0.0000 C   0  0  1  0  0  0
    9.5850    7.0049    0.0000 C   0  0  1  0  0  0
   11.1895    7.0049    0.0000 C   0  0
   11.1895    7.9312    0.0000 C   0  0
   10.3873    8.3945    0.0000 C   0  0  2  0  0  0
    9.5850    8.6493    0.0000 C   0  0
    7.1783    7.1903    0.0000 C   0  0
   10.3873    9.1355    0.0000 C   0  0  2  0  0  0
    9.6329    9.3376    0.0000 C   0  0
   11.0291    9.5061    0.0000 C   0  0
   11.6709    9.1355    0.0000 C   0  0
   12.3127    9.5061    0.0000 C   0  0
   12.9543    9.1355    0.0000 C   0  0
   13.5962    9.5061    0.0000 C   0  0
   12.9543    8.5099    0.0000 C   0  0
    5.0000    5.2842    0.0000 O   0  0
    9.3842    5.1807    0.0000 O   0  0
    8.7829    9.0873    0.0000 O   0  0
   12.3112   10.0384    0.0000 O   0  0
   14.1238    9.1561    0.0000 O   0  0
   13.5149    8.1410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  1  0
 27 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030040

> <Synonyms>
LMST04030040

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030040

> <Canonical_Smiles>
C[C@H](CCC(O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28726

> <Molecular_Formula>
C27H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.34509

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3643    6.9877    0.0000 C   0  0
    5.5689    6.5285    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3643    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9550    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5285    0.0000 C   0  0  2  0  0  0
    7.9550    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5285    0.0000 C   0  0  1  0  0  0
    7.9550    7.9061    0.0000 C   0  0
    8.7504    8.3654    0.0000 C   0  0  1  0  0  0
    9.5456    7.9061    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1364    6.9877    0.0000 C   0  0
   11.1364    7.9061    0.0000 C   0  0
   10.3411    8.3654    0.0000 C   0  0  2  0  0  0
    9.5456    8.6180    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3411    9.1001    0.0000 C   0  0  2  0  0  0
    9.5932    9.3004    0.0000 C   0  0
   10.9774    9.4674    0.0000 C   0  0
   11.6137    9.1001    0.0000 C   0  0
   12.2499    9.4674    0.0000 C   0  0
   12.8861    9.1001    0.0000 C   0  0
   13.5225    9.4674    0.0000 C   0  0
   12.8861    8.4798    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3466    5.1791    0.0000 O   0  0
    8.7504    9.0522    0.0000 O   0  0
   14.0455    9.1204    0.0000 O   0  0
   13.4419    8.1140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  1  0
 27 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030041

> <Synonyms>
LMST04030041

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030041

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28727

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3780    7.0010    0.0000 C   0  0
    5.5773    6.5387    0.0000 C   0  0  1  0  0  0
    5.5773    5.6142    0.0000 C   0  0  2  0  0  0
    6.3780    5.1518    0.0000 C   0  0
    7.1786    5.6142    0.0000 C   0  0  1  0  0  0
    7.9793    5.1518    0.0000 C   0  0
    8.7800    5.6142    0.0000 C   0  0  2  0  0  0
    8.7800    6.5387    0.0000 C   0  0  2  0  0  0
    7.9793    7.0010    0.0000 C   0  0  1  0  0  0
    7.1786    6.5387    0.0000 C   0  0  1  0  0  0
    7.9793    7.9255    0.0000 C   0  0
    8.7800    8.3878    0.0000 C   0  0  1  0  0  0
    9.5806    7.9255    0.0000 C   0  0  1  0  0  0
    9.5806    7.0010    0.0000 C   0  0  1  0  0  0
   11.1820    7.0010    0.0000 C   0  0
   11.1820    7.9255    0.0000 C   0  0
   10.3813    8.3878    0.0000 C   0  0  2  0  0  0
    9.5806    8.6421    0.0000 C   0  0
    7.1786    7.1860    0.0000 C   0  0
   10.3813    9.1274    0.0000 C   0  0  2  0  0  0
    9.6284    9.3291    0.0000 C   0  0
   11.0218    9.4972    0.0000 C   0  0
   11.6624    9.1274    0.0000 C   0  0
   12.3029    9.4972    0.0000 C   0  0
   12.9433    9.1274    0.0000 C   0  0
   13.5839    9.4972    0.0000 C   0  0
   12.9433    8.5030    0.0000 C   0  0
    5.0000    6.9982    0.0000 O   0  0
    5.0046    5.2836    0.0000 O   0  0
    9.3802    5.1803    0.0000 O   0  0
    8.7800    9.0792    0.0000 O   0  0
   13.5839   10.0285    0.0000 O   0  0
   14.1105    9.1479    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  2 28  1  1
  3 29  1  6
  7 30  1  6
 12 31  1  6
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030042

> <Synonyms>
LMST04030042

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030042

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28728

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3790    7.0092    0.0000 C   0  0
    5.5751    6.5449    0.0000 C   0  0
    5.5751    5.6167    0.0000 C   0  0  2  0  0  0
    6.3790    5.1525    0.0000 C   0  0
    7.1829    5.6167    0.0000 C   0  0  1  0  0  0
    7.9868    5.1525    0.0000 C   0  0
    8.7908    5.6167    0.0000 C   0  0  2  0  0  0
    8.7908    6.5449    0.0000 C   0  0  2  0  0  0
    7.9868    7.0092    0.0000 C   0  0  1  0  0  0
    7.1829    6.5449    0.0000 C   0  0  1  0  0  0
    7.9868    7.9374    0.0000 C   0  0
    8.7908    8.4017    0.0000 C   0  0  1  0  0  0
    9.5946    7.9374    0.0000 C   0  0  1  0  0  0
    9.5946    7.0092    0.0000 C   0  0  1  0  0  0
   11.2026    7.0092    0.0000 C   0  0
   11.2026    7.9374    0.0000 C   0  0
   10.3987    8.4017    0.0000 C   0  0  2  0  0  0
    9.5946    8.6570    0.0000 C   0  0
    7.1829    7.1949    0.0000 C   0  0
   10.3987    9.1443    0.0000 C   0  0  2  0  0  0
    9.6427    9.3468    0.0000 C   0  0
   11.0418    9.5156    0.0000 C   0  0
   11.6849    9.1443    0.0000 C   0  0
   12.3281    9.5156    0.0000 C   0  0
   12.9711    9.1443    0.0000 C   0  0
   13.6143    9.5156    0.0000 C   0  0
   12.9711    8.5173    0.0000 C   0  0
    5.0000    5.2848    0.0000 O   0  0
    9.3935    5.1810    0.0000 O   0  0
    8.7908    9.0959    0.0000 O   0  0
   11.0418   10.1150    0.0000 O   0  0
   13.6143   10.0490    0.0000 O   0  0
   14.1431    9.1648    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 22 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030043

> <Synonyms>
LMST04030043

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030043

> <Canonical_Smiles>
C[C@H](C(O)CCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28729

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3816    7.0130    0.0000 C   0  0
    5.5762    6.5479    0.0000 C   0  0
    5.5762    5.6179    0.0000 C   0  0  2  0  0  0
    6.3816    5.1527    0.0000 C   0  0
    7.1871    5.6179    0.0000 C   0  0  2  0  0  0
    7.9925    5.1527    0.0000 C   0  0
    8.7981    5.6179    0.0000 C   0  0  2  0  0  0
    8.7981    6.5479    0.0000 C   0  0  2  0  0  0
    7.9925    7.0130    0.0000 C   0  0  1  0  0  0
    7.1871    6.5479    0.0000 C   0  0  1  0  0  0
    7.9925    7.9430    0.0000 C   0  0
    8.7981    8.4082    0.0000 C   0  0  1  0  0  0
    9.6034    7.9430    0.0000 C   0  0  1  0  0  0
    9.6034    7.0130    0.0000 C   0  0  1  0  0  0
   11.2144    7.0130    0.0000 C   0  0
   11.2144    7.9430    0.0000 C   0  0
   10.4090    8.4082    0.0000 C   0  0  2  0  0  0
    9.6034    8.6639    0.0000 C   0  0
    7.1871    7.1991    0.0000 C   0  0
   10.4090    9.1522    0.0000 C   0  0  2  0  0  0
    9.6516    9.3551    0.0000 C   0  0
   11.0533    9.5242    0.0000 C   0  0
   11.6977    9.1522    0.0000 C   0  0
   12.3421    9.5242    0.0000 C   0  0
   12.9863    9.1522    0.0000 C   0  0
   13.6308    9.5242    0.0000 C   0  0
   12.9863    8.5240    0.0000 C   0  0
    5.0000    5.2853    0.0000 O   0  0
    9.4019    5.1814    0.0000 O   0  0
    8.7981    9.1037    0.0000 O   0  0
   12.3406   10.0586    0.0000 O   0  0
   13.6308   10.0586    0.0000 O   0  0
   14.1605    9.1728    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030044

> <Synonyms>
LMST04030044

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030044

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28730

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3779    7.0076    0.0000 C   0  0
    5.5746    6.5437    0.0000 C   0  0
    5.5746    5.6162    0.0000 C   0  0  2  0  0  0
    6.3779    5.1523    0.0000 C   0  0
    7.1812    5.6162    0.0000 C   0  0  1  0  0  0
    7.9844    5.1523    0.0000 C   0  0
    8.7878    5.6162    0.0000 C   0  0  2  0  0  0
    8.7878    6.5437    0.0000 C   0  0  2  0  0  0
    7.9844    7.0076    0.0000 C   0  0  1  0  0  0
    7.1812    6.5437    0.0000 C   0  0  1  0  0  0
    7.9844    7.9351    0.0000 C   0  0
    8.7878    8.3990    0.0000 C   0  0  1  0  0  0
    9.5910    7.9351    0.0000 C   0  0  1  0  0  0
    9.5910    7.0076    0.0000 C   0  0  1  0  0  0
   11.1977    7.0076    0.0000 C   0  0
   11.1977    7.9351    0.0000 C   0  0
   10.3944    8.3990    0.0000 C   0  0  2  0  0  0
    9.5910    8.6541    0.0000 C   0  0
    7.1812    7.1932    0.0000 C   0  0
   10.3944    9.1410    0.0000 C   0  0  2  0  0  0
    9.6390    9.3433    0.0000 C   0  0
   11.0370    9.5120    0.0000 C   0  0
   11.6797    9.1410    0.0000 C   0  0
   12.3223    9.5120    0.0000 C   0  0
   12.9648    9.1410    0.0000 C   0  0
   13.6075    9.5120    0.0000 C   0  0
   12.9648    8.5145    0.0000 C   0  0
    5.0000    5.2845    0.0000 O   0  0
    9.3900    5.1809    0.0000 O   0  0
    8.7878    9.0926    0.0000 O   0  0
   11.6782    8.5145    0.0000 O   0  0
   13.6075   10.0450    0.0000 O   0  0
   14.1358    9.1615    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 23 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030045

> <Synonyms>
LMST04030045

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030045

> <Canonical_Smiles>
C[C@H](CC(O)CC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28731

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  1  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  2  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030046

> <Synonyms>
LMST04030046

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030046

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28732

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3715    6.9983    0.0000 C   0  0  2  0  0  0
    5.5719    6.5365    0.0000 C   0  0
    5.5719    5.6133    0.0000 C   0  0  2  0  0  0
    6.3715    5.1516    0.0000 C   0  0
    7.1710    5.6133    0.0000 C   0  0  1  0  0  0
    7.9706    5.1516    0.0000 C   0  0
    8.7702    5.6133    0.0000 C   0  0  2  0  0  0
    8.7702    6.5365    0.0000 C   0  0  2  0  0  0
    7.9706    6.9983    0.0000 C   0  0  1  0  0  0
    7.1710    6.5365    0.0000 C   0  0  1  0  0  0
    7.9706    7.9215    0.0000 C   0  0
    8.7702    8.3832    0.0000 C   0  0  1  0  0  0
    9.5697    7.9215    0.0000 C   0  0  1  0  0  0
    9.5697    6.9983    0.0000 C   0  0  1  0  0  0
   11.1689    6.9983    0.0000 C   0  0
   11.1689    7.9215    0.0000 C   0  0
   10.3693    8.3832    0.0000 C   0  0  2  0  0  0
    9.5697    8.6371    0.0000 C   0  0
    7.1710    7.1830    0.0000 C   0  0
   10.3693    9.1217    0.0000 C   0  0  2  0  0  0
    9.6175    9.3232    0.0000 C   0  0
   11.0090    9.4910    0.0000 C   0  0
   11.6486    9.1217    0.0000 C   0  0
   12.2882    9.4910    0.0000 C   0  0
   12.9278    9.1217    0.0000 C   0  0
   13.5675    9.4910    0.0000 C   0  0
   12.9278    8.4982    0.0000 C   0  0
    6.3715    7.7828    0.0000 O   0  0
    5.0000    5.2832    0.0000 O   0  0
    9.3696    5.1801    0.0000 O   0  0
    8.7702    9.0736    0.0000 O   0  0
   13.5675   10.0215    0.0000 O   0  0
   14.0934    9.1422    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  1 28  1  1
  3 29  1  6
  7 30  1  6
 12 31  1  6
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030047

> <Synonyms>
LMST04030047

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030047

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28733

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  1  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
    5.0000    5.2829    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  1
 12 29  1  6
  3 30  2  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030049

> <Synonyms>
LMST04030049

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030049

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28734

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
    5.0000    5.2829    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
  3 30  2  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030050

> <Synonyms>
LMST04030050

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030050

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28735

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  2  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
    5.0000    5.2829    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
  3 30  2  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030051

> <Synonyms>
LMST04030051

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030051

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28736

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
  7 30  2  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030052

> <Synonyms>
LMST04030052

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030052

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28737

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3605    6.9822    0.0000 C   0  0
    5.5673    6.5242    0.0000 C   0  0
    5.5673    5.6084    0.0000 C   0  0  1  0  0  0
    6.3605    5.1504    0.0000 C   0  0
    7.1536    5.6084    0.0000 C   0  0  1  0  0  0
    7.9467    5.1504    0.0000 C   0  0
    8.7400    5.6084    0.0000 C   0  0
    8.7400    6.5242    0.0000 C   0  0  2  0  0  0
    7.9467    6.9822    0.0000 C   0  0  1  0  0  0
    7.1536    6.5242    0.0000 C   0  0  1  0  0  0
    7.9467    7.8980    0.0000 C   0  0
    8.7400    8.3560    0.0000 C   0  0
    9.5330    7.8980    0.0000 C   0  0  1  0  0  0
    9.5330    6.9822    0.0000 C   0  0  1  0  0  0
   11.1194    6.9822    0.0000 C   0  0
   11.1194    7.8980    0.0000 C   0  0
   10.3262    8.3560    0.0000 C   0  0  2  0  0  0
    9.5330    8.6079    0.0000 C   0  0
    7.1536    7.1655    0.0000 C   0  0
   10.3262    9.0886    0.0000 C   0  0  2  0  0  0
    9.5804    9.2884    0.0000 C   0  0
   10.9607    9.4549    0.0000 C   0  0
   11.5952    9.0886    0.0000 C   0  0
   12.2297    9.4549    0.0000 C   0  0
   12.8641    9.0886    0.0000 C   0  0
   13.4987    9.4549    0.0000 C   0  0
   12.8641    8.4701    0.0000 C   0  0
    5.0000    5.2810    0.0000 O   0  0
   13.4987    9.9812    0.0000 O   0  0
   14.0203    9.1089    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 26 29  2  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030053

> <Synonyms>
LMST04030053

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030053

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28738

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3605    6.9822    0.0000 C   0  0
    5.5673    6.5242    0.0000 C   0  0
    5.5673    5.6084    0.0000 C   0  0  2  0  0  0
    6.3605    5.1504    0.0000 C   0  0
    7.1536    5.6084    0.0000 C   0  0  1  0  0  0
    7.9467    5.1504    0.0000 C   0  0
    8.7400    5.6084    0.0000 C   0  0
    8.7400    6.5242    0.0000 C   0  0  2  0  0  0
    7.9467    6.9822    0.0000 C   0  0  1  0  0  0
    7.1536    6.5242    0.0000 C   0  0  1  0  0  0
    7.9467    7.8980    0.0000 C   0  0
    8.7400    8.3560    0.0000 C   0  0
    9.5330    7.8980    0.0000 C   0  0  1  0  0  0
    9.5330    6.9822    0.0000 C   0  0  1  0  0  0
   11.1194    6.9822    0.0000 C   0  0
   11.1194    7.8980    0.0000 C   0  0
   10.3262    8.3560    0.0000 C   0  0  2  0  0  0
    9.5330    8.6079    0.0000 C   0  0
    7.1536    7.1655    0.0000 C   0  0
   10.3262    9.0886    0.0000 C   0  0  2  0  0  0
    9.5804    9.2884    0.0000 C   0  0
   10.9607    9.4549    0.0000 C   0  0
   11.5952    9.0886    0.0000 C   0  0
   12.2297    9.4549    0.0000 C   0  0
   12.8641    9.0886    0.0000 C   0  0
   13.4987    9.4549    0.0000 C   0  0
   12.8641    8.4701    0.0000 C   0  0
    5.0000    5.2810    0.0000 O   0  0
   13.4987    9.9812    0.0000 O   0  0
   14.0203    9.1089    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 26 29  2  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030054

> <Synonyms>
LMST04030054

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030054

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28739

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3663    6.9907    0.0000 C   0  0
    5.5698    6.5307    0.0000 C   0  0
    5.5698    5.6110    0.0000 C   0  0  1  0  0  0
    6.3663    5.1511    0.0000 C   0  0
    7.1628    5.6110    0.0000 C   0  0  1  0  0  0
    7.9593    5.1511    0.0000 C   0  0
    8.7559    5.6110    0.0000 C   0  0
    8.7559    6.5307    0.0000 C   0  0  2  0  0  0
    7.9593    6.9907    0.0000 C   0  0  1  0  0  0
    7.1628    6.5307    0.0000 C   0  0  1  0  0  0
    7.9593    7.9104    0.0000 C   0  0
    8.7559    8.3703    0.0000 C   0  0  1  0  0  0
    9.5523    7.9104    0.0000 C   0  0  1  0  0  0
    9.5523    6.9907    0.0000 C   0  0  1  0  0  0
   11.1454    6.9907    0.0000 C   0  0
   11.1454    7.9104    0.0000 C   0  0
   10.3489    8.3703    0.0000 C   0  0  2  0  0  0
    9.5523    8.6233    0.0000 C   0  0
    7.1628    7.1747    0.0000 C   0  0
   10.3489    9.1061    0.0000 C   0  0  2  0  0  0
    9.5999    9.3067    0.0000 C   0  0
   10.9861    9.4739    0.0000 C   0  0
   11.6233    9.1061    0.0000 C   0  0
   12.2606    9.4739    0.0000 C   0  0
   12.8977    9.1061    0.0000 C   0  0
   13.5350    9.4739    0.0000 C   0  0
   12.8977    8.4849    0.0000 C   0  0
    5.0000    5.2822    0.0000 O   0  0
    8.7559    9.0581    0.0000 O   0  0
   13.5350   10.0025    0.0000 O   0  0
   14.0588    9.1265    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 12 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030055

> <Synonyms>
LMST04030055

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030055

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28740

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3663    6.9907    0.0000 C   0  0
    5.5698    6.5307    0.0000 C   0  0
    5.5698    5.6110    0.0000 C   0  0  2  0  0  0
    6.3663    5.1511    0.0000 C   0  0
    7.1628    5.6110    0.0000 C   0  0  1  0  0  0
    7.9593    5.1511    0.0000 C   0  0
    8.7559    5.6110    0.0000 C   0  0
    8.7559    6.5307    0.0000 C   0  0  2  0  0  0
    7.9593    6.9907    0.0000 C   0  0  1  0  0  0
    7.1628    6.5307    0.0000 C   0  0  1  0  0  0
    7.9593    7.9104    0.0000 C   0  0
    8.7559    8.3703    0.0000 C   0  0  1  0  0  0
    9.5523    7.9104    0.0000 C   0  0  1  0  0  0
    9.5523    6.9907    0.0000 C   0  0  1  0  0  0
   11.1454    6.9907    0.0000 C   0  0
   11.1454    7.9104    0.0000 C   0  0
   10.3489    8.3703    0.0000 C   0  0  2  0  0  0
    9.5523    8.6233    0.0000 C   0  0
    7.1628    7.1747    0.0000 C   0  0
   10.3489    9.1061    0.0000 C   0  0  2  0  0  0
    9.5999    9.3067    0.0000 C   0  0
   10.9861    9.4739    0.0000 C   0  0
   11.6233    9.1061    0.0000 C   0  0
   12.2606    9.4739    0.0000 C   0  0
   12.8977    9.1061    0.0000 C   0  0
   13.5350    9.4739    0.0000 C   0  0
   12.8977    8.4849    0.0000 C   0  0
    5.0000    5.2822    0.0000 O   0  0
    8.7559    9.0581    0.0000 O   0  0
   13.5350   10.0025    0.0000 O   0  0
   14.0588    9.1265    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030056

> <Synonyms>
LMST04030056

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030056

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28741

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  1  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  1  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  1
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030057

> <Synonyms>
LMST04030057

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030057

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28742

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  1  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  1
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030058

> <Synonyms>
LMST04030058

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030058

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28743

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030059

> <Synonyms>
LMST04030059

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030059

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28744

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030060

> <Synonyms>
LMST04030060

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030060

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28745

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3757    7.0044    0.0000 C   0  0
    5.5737    6.5412    0.0000 C   0  0
    5.5737    5.6152    0.0000 C   0  0  2  0  0  0
    6.3757    5.1521    0.0000 C   0  0
    7.1777    5.6152    0.0000 C   0  0  1  0  0  0
    7.9796    5.1521    0.0000 C   0  0
    8.7817    5.6152    0.0000 C   0  0
    8.7817    6.5412    0.0000 C   0  0  2  0  0  0
    7.9796    7.0044    0.0000 C   0  0  1  0  0  0
    7.1777    6.5412    0.0000 C   0  0  1  0  0  0
    7.9796    7.9304    0.0000 C   0  0
    8.7817    8.3935    0.0000 C   0  0  1  0  0  0
    9.5836    7.9304    0.0000 C   0  0  1  0  0  0
    9.5836    7.0044    0.0000 C   0  0  1  0  0  0
   11.1877    7.0044    0.0000 C   0  0
   11.1877    7.9304    0.0000 C   0  0
   10.3857    8.3935    0.0000 C   0  0  2  0  0  0
    9.5836    8.6482    0.0000 C   0  0
    7.1777    7.1897    0.0000 C   0  0
   10.3857    9.1343    0.0000 C   0  0  2  0  0  0
    9.6315    9.3363    0.0000 C   0  0
   11.0273    9.5047    0.0000 C   0  0
   11.6689    9.1343    0.0000 C   0  0
   12.3105    9.5047    0.0000 C   0  0
   12.9520    9.1343    0.0000 C   0  0
   13.5937    9.5047    0.0000 C   0  0
   12.9520    8.5089    0.0000 C   0  0
    5.0000    5.2841    0.0000 O   0  0
    8.7817    9.0860    0.0000 O   0  0
   11.0273   10.1028    0.0000 O   0  0
   13.5937   10.0369    0.0000 O   0  0
   14.1211    9.1548    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
 22 30  1  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030061

> <Synonyms>
LMST04030061

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030061

> <Canonical_Smiles>
CC(CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O

> <MMDid>
28746

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3763    7.0053    0.0000 C   0  0
    5.5740    6.5420    0.0000 C   0  0
    5.5740    5.6155    0.0000 C   0  0  2  0  0  0
    6.3763    5.1522    0.0000 C   0  0
    7.1787    5.6155    0.0000 C   0  0  1  0  0  0
    7.9811    5.1522    0.0000 C   0  0
    8.7836    5.6155    0.0000 C   0  0  2  0  0  0
    8.7836    6.5420    0.0000 C   0  0  2  0  0  0
    7.9811    7.0053    0.0000 C   0  0  1  0  0  0
    7.1787    6.5420    0.0000 C   0  0  1  0  0  0
    7.9811    7.9318    0.0000 C   0  0
    8.7836    8.3952    0.0000 C   0  0
    9.5859    7.9318    0.0000 C   0  0  1  0  0  0
    9.5859    7.0053    0.0000 C   0  0  1  0  0  0
   11.1907    7.0053    0.0000 C   0  0
   11.1907    7.9318    0.0000 C   0  0
   10.3884    8.3952    0.0000 C   0  0  2  0  0  0
    9.5859    8.6500    0.0000 C   0  0
    7.1787    7.1907    0.0000 C   0  0
   10.3884    9.1363    0.0000 C   0  0  2  0  0  0
    9.6338    9.3385    0.0000 C   0  0
   11.0303    9.5069    0.0000 C   0  0
   11.6722    9.1363    0.0000 C   0  0
   12.3141    9.5069    0.0000 C   0  0
   12.9559    9.1363    0.0000 C   0  0
   13.5979    9.5069    0.0000 C   0  0
   12.9559    8.5106    0.0000 C   0  0
    5.0000    5.2842    0.0000 O   0  0
    9.3851    5.1807    0.0000 O   0  0
   12.3126   10.0393    0.0000 O   0  0
   13.5979   10.0393    0.0000 O   0  0
   14.1256    9.1569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 24 30  1  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030062

> <Synonyms>
LMST04030062

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030062

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28747

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  1  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030063

> <Synonyms>
LMST04030063

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030063

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28748

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030064

> <Synonyms>
LMST04030064

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030064

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28749

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  1  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030065

> <Synonyms>
LMST04030065

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030065

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28750

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030066

> <Synonyms>
LMST04030066

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030066

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28751

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3816    7.0130    0.0000 C   0  0
    5.5762    6.5479    0.0000 C   0  0
    5.5762    5.6179    0.0000 C   0  0  2  0  0  0
    6.3816    5.1527    0.0000 C   0  0
    7.1871    5.6179    0.0000 C   0  0  1  0  0  0
    7.9925    5.1527    0.0000 C   0  0
    8.7981    5.6179    0.0000 C   0  0  2  0  0  0
    8.7981    6.5479    0.0000 C   0  0  2  0  0  0
    7.9925    7.0130    0.0000 C   0  0  1  0  0  0
    7.1871    6.5479    0.0000 C   0  0  1  0  0  0
    7.9925    7.9430    0.0000 C   0  0
    8.7981    8.4082    0.0000 C   0  0  1  0  0  0
    9.6034    7.9430    0.0000 C   0  0  1  0  0  0
    9.6034    7.0130    0.0000 C   0  0  1  0  0  0
   11.2144    7.0130    0.0000 C   0  0
   11.2144    7.9430    0.0000 C   0  0
   10.4090    8.4082    0.0000 C   0  0  2  0  0  0
    9.6034    8.6639    0.0000 C   0  0
    7.1871    7.1991    0.0000 C   0  0
   10.4090    9.1522    0.0000 C   0  0  2  0  0  0
    9.6516    9.3551    0.0000 C   0  0
   11.0533    9.5242    0.0000 C   0  0
   11.6977    9.1522    0.0000 C   0  0
   12.3421    9.5242    0.0000 C   0  0
   12.9863    9.1522    0.0000 C   0  0
   13.6308    9.5242    0.0000 C   0  0
   12.9863    8.5240    0.0000 C   0  0
    5.0000    5.2853    0.0000 O   0  0
    9.4019    5.1814    0.0000 O   0  0
    8.7981    9.1037    0.0000 O   0  0
   12.3406   10.0586    0.0000 O   0  0
   13.6308   10.0586    0.0000 O   0  0
   14.1605    9.1728    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030067

> <Synonyms>
LMST04030067

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030067

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28752

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  2  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030070

> <Synonyms>
LMST04030070

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030070

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28753

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3790    7.4557    0.0000 C   0  0
    5.5751    6.9914    0.0000 C   0  0
    5.5751    6.0632    0.0000 C   0  0  2  0  0  0
    6.3790    5.5989    0.0000 C   0  0
    7.1829    6.0632    0.0000 C   0  0  1  0  0  0
    7.9869    5.5989    0.0000 C   0  0  2  0  0  0
    8.7909    6.0632    0.0000 C   0  0  2  0  0  0
    8.7909    6.9914    0.0000 C   0  0  2  0  0  0
    7.9869    7.4557    0.0000 C   0  0  1  0  0  0
    7.1829    6.9914    0.0000 C   0  0  1  0  0  0
    7.9869    8.3839    0.0000 C   0  0
    8.7909    8.8482    0.0000 C   0  0  1  0  0  0
    9.5947    8.3839    0.0000 C   0  0  1  0  0  0
    9.5947    7.4557    0.0000 C   0  0  1  0  0  0
   11.2027    7.4557    0.0000 C   0  0
   11.2027    8.3839    0.0000 C   0  0
   10.3988    8.8482    0.0000 C   0  0  2  0  0  0
    9.5947    9.1035    0.0000 C   0  0
    7.1829    7.6414    0.0000 C   0  0
   10.3988    9.5908    0.0000 C   0  0  2  0  0  0
    9.6428    9.7933    0.0000 C   0  0
   11.0419    9.9621    0.0000 C   0  0
   11.6851    9.5908    0.0000 C   0  0
   12.3282    9.9621    0.0000 C   0  0
   12.9712    9.5908    0.0000 C   0  0
   13.6145    9.9621    0.0000 C   0  0
   12.9712    8.9638    0.0000 C   0  0
    5.0000    5.7312    0.0000 O   0  0
    7.9869    5.0000    0.0000 O   0  0
    9.3935    5.6275    0.0000 O   0  0
    8.7909    9.5424    0.0000 O   0  0
   13.6145   10.4955    0.0000 O   0  0
   14.1432    9.6114    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  6 29  1  6
  7 30  1  6
 12 31  1  6
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030071

> <Synonyms>
LMST04030071

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030071

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28754

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3511    6.8192    0.0000 C   0  0
    5.5635    6.3644    0.0000 C   0  0
    5.5635    5.4549    0.0000 C   0  0  1  0  0  0
    6.3511    5.0000    0.0000 C   0  0
    7.1388    5.4549    0.0000 C   0  0
    7.9265    5.0000    0.0000 C   0  0
    8.7143    5.4549    0.0000 C   0  0
    8.7143    6.3644    0.0000 C   0  0  2  0  0  0
    7.9265    6.8192    0.0000 C   0  0  1  0  0  0
    7.1388    6.3644    0.0000 C   0  0  1  0  0  0
    7.9265    7.7287    0.0000 C   0  0
    8.7143    8.1836    0.0000 C   0  0
    9.5019    7.7287    0.0000 C   0  0  1  0  0  0
    9.5019    6.8192    0.0000 C   0  0  1  0  0  0
   11.0774    6.8192    0.0000 C   0  0
   11.0774    7.7287    0.0000 C   0  0
   10.2897    8.1836    0.0000 C   0  0  2  0  0  0
    9.5019    8.4337    0.0000 C   0  0
    7.1388    7.0012    0.0000 C   0  0
   10.2897    8.9112    0.0000 C   0  0  2  0  0  0
    9.5490    9.1096    0.0000 C   0  0
   10.9198    9.2750    0.0000 C   0  0
   11.5500    8.9112    0.0000 C   0  0
   12.1801    9.2750    0.0000 C   0  0
   12.8102    8.9112    0.0000 C   0  0
   13.4404    9.2750    0.0000 C   0  0
   12.8102    8.2969    0.0000 C   0  0
    5.0000    5.1296    0.0000 O   0  0
   13.4404    9.7977    0.0000 O   0  0
   13.9585    8.9314    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 26 29  2  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030072

> <Synonyms>
LMST04030072

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030072

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28755

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3708    6.9972    0.0000 C   0  0
    5.5716    6.5357    0.0000 C   0  0
    5.5716    5.6130    0.0000 C   0  0  2  0  0  0
    6.3708    5.1515    0.0000 C   0  0
    7.1699    5.6130    0.0000 C   0  0  1  0  0  0
    7.9690    5.1515    0.0000 C   0  0
    8.7682    5.6130    0.0000 C   0  0  2  0  0  0
    8.7682    6.5357    0.0000 C   0  0  2  0  0  0
    7.9690    6.9972    0.0000 C   0  0  1  0  0  0
    7.1699    6.5357    0.0000 C   0  0  1  0  0  0
    7.9690    7.9199    0.0000 C   0  0
    8.7682    8.3814    0.0000 C   0  0  1  0  0  0
    9.5673    7.9199    0.0000 C   0  0  1  0  0  0
    9.5673    6.9972    0.0000 C   0  0  1  0  0  0
   11.1656    6.9972    0.0000 C   0  0
   11.1656    7.9199    0.0000 C   0  0
   10.3665    8.3814    0.0000 C   0  0  2  0  0  0
    9.5673    8.6351    0.0000 C   0  0
    7.1699    7.1818    0.0000 C   0  0
   10.3665    9.1195    0.0000 C   0  0  2  0  0  0
    9.6150    9.3209    0.0000 C   0  0
   11.0058    9.4886    0.0000 C   0  0
   11.6451    9.1195    0.0000 C   0  0
   12.2844    9.4886    0.0000 C   0  0
   12.9236    9.1195    0.0000 C   0  0
   13.5630    9.4886    0.0000 C   0  0
   12.9236    8.4963    0.0000 C   0  0
    5.0000    5.2831    0.0000 O   0  0
    9.3673    5.1800    0.0000 O   0  0
    8.7682    9.0714    0.0000 O   0  0
   13.5644    8.6365    0.0000 O   0  0
   13.5630   10.0189    0.0000 O   0  0
   14.0885    9.1400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 25 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030073

> <Synonyms>
LMST04030073

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030073

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28756

> <Molecular_Formula>
C27H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.32944

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  2  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0  1  0  0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030074

> <Synonyms>
LMST04030074

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030074

> <Canonical_Smiles>
C[C@H](C\C=C\C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28757

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3527    6.8214    0.0000 C   0  0
    5.5641    6.3660    0.0000 C   0  0
    5.5641    5.4554    0.0000 C   0  0  1  0  0  0
    6.3527    5.0000    0.0000 C   0  0
    7.1413    5.4554    0.0000 C   0  0
    7.9300    5.0000    0.0000 C   0  0
    8.7187    5.4554    0.0000 C   0  0  2  0  0  0
    8.7187    6.3660    0.0000 C   0  0  2  0  0  0
    7.9300    6.8214    0.0000 C   0  0  1  0  0  0
    7.1413    6.3660    0.0000 C   0  0  1  0  0  0
    7.9300    7.7319    0.0000 C   0  0
    8.7187    8.1873    0.0000 C   0  0  1  0  0  0
    9.5072    7.7319    0.0000 C   0  0  1  0  0  0
    9.5072    6.8214    0.0000 C   0  0  1  0  0  0
   11.0845    6.8214    0.0000 C   0  0
   11.0845    7.7319    0.0000 C   0  0
   10.2959    8.1873    0.0000 C   0  0  2  0  0  0
    9.5072    8.4378    0.0000 C   0  0
    7.1413    7.0036    0.0000 C   0  0
   10.2959    8.9158    0.0000 C   0  0  2  0  0  0
    9.5543    9.1145    0.0000 C   0  0
   10.9268    9.2800    0.0000 C   0  0
   11.5577    8.9158    0.0000 C   0  0
   12.1886    9.2800    0.0000 C   0  0
   12.8194    8.9158    0.0000 C   0  0
   13.4504    9.2800    0.0000 C   0  0
   12.8194    8.3008    0.0000 C   0  0
    5.0000    5.1298    0.0000 O   0  0
    9.3098    5.0280    0.0000 O   0  0
    8.7187    8.8683    0.0000 O   0  0
   12.1871    9.8033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030077

> <Synonyms>
LMST04030077

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030077

> <Canonical_Smiles>
CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28758

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3415    6.8063    0.0000 C   0  0
    5.5594    6.3547    0.0000 C   0  0
    5.5594    5.4516    0.0000 C   0  0  1  0  0  0
    6.3415    5.0000    0.0000 C   0  0
    7.1236    5.4516    0.0000 C   0  0
    7.9057    5.0000    0.0000 C   0  0
    8.6879    5.4516    0.0000 C   0  0  2  0  0  0
    8.6879    6.3547    0.0000 C   0  0  2  0  0  0
    7.9057    6.8063    0.0000 C   0  0  1  0  0  0
    7.1236    6.3547    0.0000 C   0  0  1  0  0  0
    7.9057    7.7093    0.0000 C   0  0
    8.6879    8.1609    0.0000 C   0  0  1  0  0  0
    9.4699    7.7093    0.0000 C   0  0  1  0  0  0
    9.4699    6.8063    0.0000 C   0  0  1  0  0  0
   11.0341    6.8063    0.0000 C   0  0
   11.0341    7.7093    0.0000 C   0  0
   10.2520    8.1609    0.0000 C   0  0  2  0  0  0
    9.4699    8.4093    0.0000 C   0  0
    7.1236    6.9870    0.0000 C   0  0
   10.2520    8.8834    0.0000 C   0  0  2  0  0  0
    9.5166    9.0804    0.0000 C   0  0
   10.8777    9.2446    0.0000 C   0  0
   11.5034    8.8834    0.0000 C   0  0
   12.1290    9.2446    0.0000 C   0  0
   12.7546    8.8834    0.0000 C   0  0
   13.3804    9.2446    0.0000 C   0  0
   12.7546    8.2735    0.0000 C   0  0
    5.0000    5.1287    0.0000 O   0  0
    9.2741    5.0278    0.0000 O   0  0
    8.6879    8.8363    0.0000 O   0  0
   13.3818    8.4106    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030078

> <Synonyms>
LMST04030078

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030078

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28759

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3486    6.8158    0.0000 C   0  0
    5.5624    6.3618    0.0000 C   0  0
    5.5624    5.4540    0.0000 C   0  0  1  0  0  0
    6.3486    5.0000    0.0000 C   0  0
    7.1348    5.4540    0.0000 C   0  0
    7.9210    5.0000    0.0000 C   0  0
    8.7073    5.4540    0.0000 C   0  0  2  0  0  0
    8.7073    6.3618    0.0000 C   0  0  2  0  0  0
    7.9210    6.8158    0.0000 C   0  0  1  0  0  0
    7.1348    6.3618    0.0000 C   0  0  1  0  0  0
    7.9210    7.7236    0.0000 C   0  0
    8.7073    8.1776    0.0000 C   0  0  1  0  0  0
    9.4933    7.7236    0.0000 C   0  0  1  0  0  0
    9.4933    6.8158    0.0000 C   0  0  1  0  0  0
   11.0658    6.8158    0.0000 C   0  0
   11.0658    7.7236    0.0000 C   0  0
   10.2796    8.1776    0.0000 C   0  0  2  0  0  0
    9.4933    8.4272    0.0000 C   0  0
    7.1348    6.9974    0.0000 C   0  0
   10.2796    8.9038    0.0000 C   0  0  2  0  0  0
    9.5403    9.1018    0.0000 C   0  0
   10.9086    9.2669    0.0000 C   0  0
   11.5376    8.9038    0.0000 C   0  0
   12.1665    9.2669    0.0000 C   0  0
   12.7954    8.9038    0.0000 C   0  0
   13.4244    9.2669    0.0000 C   0  0
   12.7954    8.2907    0.0000 C   0  0
    5.0000    5.1294    0.0000 O   0  0
    9.2966    5.0279    0.0000 O   0  0
    8.7073    8.8565    0.0000 O   0  0
   13.9415    8.9239    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030080

> <Synonyms>
LMST04030080

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030080

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28760

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3541    6.8232    0.0000 C   0  0
    5.5647    6.3673    0.0000 C   0  0
    5.5647    5.4559    0.0000 C   0  0  1  0  0  0
    6.3541    5.0000    0.0000 C   0  0
    7.1435    5.4559    0.0000 C   0  0
    7.9329    5.0000    0.0000 C   0  0
    8.7224    5.4559    0.0000 C   0  0  2  0  0  0
    8.7224    6.3673    0.0000 C   0  0  2  0  0  0
    7.9329    6.8232    0.0000 C   0  0  1  0  0  0
    7.1435    6.3673    0.0000 C   0  0  1  0  0  0
    7.9329    7.7347    0.0000 C   0  0
    8.7224    8.1905    0.0000 C   0  0  1  0  0  0
    9.5117    7.7347    0.0000 C   0  0  1  0  0  0
    9.5117    6.8232    0.0000 C   0  0  1  0  0  0
   11.0906    6.8232    0.0000 C   0  0
   11.0906    7.7347    0.0000 C   0  0
   10.3012    8.1905    0.0000 C   0  0  2  0  0  0
    9.5117    8.4412    0.0000 C   0  0
    7.1435    7.0056    0.0000 C   0  0
   10.3012    8.9197    0.0000 C   0  0  2  0  0  0
    9.5589    9.1186    0.0000 C   0  0
   10.9327    9.2843    0.0000 C   0  0
   11.5643    8.9197    0.0000 C   0  0
   12.1958    9.2843    0.0000 C   0  0
   12.8272    8.9197    0.0000 C   0  0
   13.4588    9.2843    0.0000 C   0  0
   12.8272    8.3041    0.0000 C   0  0
    5.0000    5.1299    0.0000 O   0  0
    9.3142    5.0281    0.0000 O   0  0
    8.7224    8.8722    0.0000 O   0  0
   12.1943    9.8081    0.0000 O   0  0
   13.4603    8.4426    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 24 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030082

> <Synonyms>
LMST04030082

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030082

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28761

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3440    6.8096    0.0000 C   0  0
    5.5605    6.3571    0.0000 C   0  0
    5.5605    5.4524    0.0000 C   0  0  1  0  0  0
    6.3440    5.0000    0.0000 C   0  0
    7.1275    5.4524    0.0000 C   0  0
    7.9110    5.0000    0.0000 C   0  0
    8.6946    5.4524    0.0000 C   0  0  2  0  0  0
    8.6946    6.3571    0.0000 C   0  0  2  0  0  0
    7.9110    6.8096    0.0000 C   0  0  1  0  0  0
    7.1275    6.3571    0.0000 C   0  0  1  0  0  0
    7.9110    7.7142    0.0000 C   0  0
    8.6946    8.1667    0.0000 C   0  0
    9.4779    7.7142    0.0000 C   0  0  1  0  0  0
    9.4779    6.8096    0.0000 C   0  0  1  0  0  0
   11.0451    6.8096    0.0000 C   0  0
   11.0451    7.7142    0.0000 C   0  0
   10.2616    8.1667    0.0000 C   0  0  2  0  0  0
    9.4779    8.4155    0.0000 C   0  0
    7.1275    6.9906    0.0000 C   0  0
   10.2616    8.8904    0.0000 C   0  0  2  0  0  0
    9.5248    9.0878    0.0000 C   0  0
   10.8884    9.2523    0.0000 C   0  0
   11.5152    8.8904    0.0000 C   0  0
   12.1420    9.2523    0.0000 C   0  0
   12.7686    8.8904    0.0000 C   0  0
   13.3955    9.2523    0.0000 C   0  0
   12.7686    8.2794    0.0000 C   0  0
    5.0000    5.1290    0.0000 O   0  0
    9.2819    5.0279    0.0000 O   0  0
   13.3970    8.4168    0.0000 O   0  0
   13.9108    8.9105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 25 30  1  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030083

> <Synonyms>
LMST04030083

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030083

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28762

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3500    6.8177    0.0000 C   0  0
    5.5630    6.3632    0.0000 C   0  0
    5.5630    5.4545    0.0000 C   0  0  1  0  0  0
    6.3500    5.0000    0.0000 C   0  0
    7.1371    5.4545    0.0000 C   0  0
    7.9241    5.0000    0.0000 C   0  0
    8.7113    5.4545    0.0000 C   0  0  2  0  0  0
    8.7113    6.3632    0.0000 C   0  0  2  0  0  0
    7.9241    6.8177    0.0000 C   0  0  1  0  0  0
    7.1371    6.3632    0.0000 C   0  0  1  0  0  0
    7.9241    7.7265    0.0000 C   0  0
    8.7113    8.1810    0.0000 C   0  0  1  0  0  0
    9.4982    7.7265    0.0000 C   0  0  1  0  0  0
    9.4982    6.8177    0.0000 C   0  0  1  0  0  0
   11.0724    6.8177    0.0000 C   0  0
   11.0724    7.7265    0.0000 C   0  0
   10.2853    8.1810    0.0000 C   0  0  2  0  0  0
    9.4982    8.4309    0.0000 C   0  0
    7.1371    6.9996    0.0000 C   0  0
   10.2853    8.9080    0.0000 C   0  0  2  0  0  0
    9.5452    9.1063    0.0000 C   0  0
   10.9150    9.2715    0.0000 C   0  0
   11.5446    8.9080    0.0000 C   0  0
   12.1742    9.2715    0.0000 C   0  0
   12.8037    8.9080    0.0000 C   0  0
   13.4335    9.2715    0.0000 C   0  0
   12.8037    8.2942    0.0000 C   0  0
    5.0000    5.1295    0.0000 O   0  0
    9.3012    5.0280    0.0000 O   0  0
    8.7113    8.8606    0.0000 O   0  0
   13.4349    8.4322    0.0000 O   0  0
   13.9511    8.9281    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 25 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030084

> <Synonyms>
LMST04030084

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030084

> <Canonical_Smiles>
C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28763

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3592    6.9804    0.0000 C   0  0
    5.5668    6.5228    0.0000 C   0  0
    5.5668    5.6079    0.0000 C   0  0  2  0  0  0
    6.3592    5.1503    0.0000 C   0  0
    7.1516    5.6079    0.0000 C   0  0  2  0  0  0
    7.9440    5.1503    0.0000 C   0  0
    8.7365    5.6079    0.0000 C   0  0  2  0  0  0
    8.7365    6.5228    0.0000 C   0  0  2  0  0  0
    7.9440    6.9804    0.0000 C   0  0  1  0  0  0
    7.1516    6.5228    0.0000 C   0  0  1  0  0  0
    7.9440    7.8953    0.0000 C   0  0
    8.7365    8.3529    0.0000 C   0  0  1  0  0  0
    9.5288    7.8953    0.0000 C   0  0  1  0  0  0
    9.5288    6.9804    0.0000 C   0  0  1  0  0  0
   11.1137    6.9804    0.0000 C   0  0
   11.1137    7.8953    0.0000 C   0  0
   10.3213    8.3529    0.0000 C   0  0  2  0  0  0
    9.5288    8.6045    0.0000 C   0  0
    7.1516    7.1635    0.0000 C   0  0
   10.3213    9.0848    0.0000 C   0  0  2  0  0  0
    9.5761    9.2845    0.0000 C   0  0
   10.9552    9.4508    0.0000 C   0  0
   11.5891    9.0848    0.0000 C   0  0
   12.2230    9.4508    0.0000 C   0  0
   12.8568    9.0848    0.0000 C   0  0
   13.4909    9.4508    0.0000 C   0  0
   12.8568    8.4669    0.0000 C   0  0
    5.0000    5.2807    0.0000 O   0  0
    9.3305    5.1784    0.0000 O   0  0
    8.7365    9.0372    0.0000 O   0  0
   11.5877    8.4669    0.0000 O   0  0
   13.4923    8.6059    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 23 31  1  0
 25 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030086

> <Synonyms>
LMST04030086

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030086

> <Canonical_Smiles>
C[C@H](CC(O)CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28764

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3586    6.9795    0.0000 C   0  0
    5.5666    6.5221    0.0000 C   0  0
    5.5666    5.6076    0.0000 C   0  0  2  0  0  0
    6.3586    5.1502    0.0000 C   0  0
    7.1506    5.6076    0.0000 C   0  0  2  0  0  0
    7.9426    5.1502    0.0000 C   0  0
    8.7348    5.6076    0.0000 C   0  0  2  0  0  0
    8.7348    6.5221    0.0000 C   0  0  2  0  0  0
    7.9426    6.9795    0.0000 C   0  0  1  0  0  0
    7.1506    6.5221    0.0000 C   0  0  1  0  0  0
    7.9426    7.8940    0.0000 C   0  0
    8.7348    8.3513    0.0000 C   0  0
    9.5267    7.8940    0.0000 C   0  0  1  0  0  0
    9.5267    6.9795    0.0000 C   0  0  1  0  0  0
   11.1109    6.9795    0.0000 C   0  0
   11.1109    7.8940    0.0000 C   0  0
   10.3188    8.3513    0.0000 C   0  0  2  0  0  0
    9.5267    8.6029    0.0000 C   0  0
    7.1506    7.1625    0.0000 C   0  0
   10.3188    9.0830    0.0000 C   0  0  2  0  0  0
    9.5740    9.2825    0.0000 C   0  0
   10.9525    9.4488    0.0000 C   0  0
   11.5861    9.0830    0.0000 C   0  0
   12.2197    9.4488    0.0000 C   0  0
   12.8532    9.0830    0.0000 C   0  0
   13.4869    9.4488    0.0000 C   0  0
   12.8532    8.4653    0.0000 C   0  0
    5.0000    5.2806    0.0000 O   0  0
    9.3285    5.1784    0.0000 O   0  0
   14.0078    9.1032    0.0000 O   0  0
   13.4067    8.1010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  1  0
 27 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030087

> <Synonyms>
LMST04030087

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030087

> <Canonical_Smiles>
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28765

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3577    6.9782    0.0000 C   0  0
    5.5662    6.5211    0.0000 C   0  0
    5.5662    5.6072    0.0000 C   0  0  2  0  0  0
    6.3577    5.1501    0.0000 C   0  0
    7.1492    5.6072    0.0000 C   0  0  2  0  0  0
    7.9407    5.1501    0.0000 C   0  0
    8.7324    5.6072    0.0000 C   0  0  2  0  0  0
    8.7324    6.5211    0.0000 C   0  0  2  0  0  0
    7.9407    6.9782    0.0000 C   0  0  1  0  0  0
    7.1492    6.5211    0.0000 C   0  0  1  0  0  0
    7.9407    7.8921    0.0000 C   0  0
    8.7324    8.3492    0.0000 C   0  0  1  0  0  0
    9.5238    7.8921    0.0000 C   0  0  1  0  0  0
    9.5238    6.9782    0.0000 C   0  0  1  0  0  0
   11.1069    6.9782    0.0000 C   0  0
   11.1069    7.8921    0.0000 C   0  0
   10.3154    8.3492    0.0000 C   0  0  2  0  0  0
    9.5238    8.6005    0.0000 C   0  0
    7.1492    7.1611    0.0000 C   0  0
   10.3154    9.0803    0.0000 C   0  0  2  0  0  0
    9.5711    9.2797    0.0000 C   0  0
   10.9486    9.4459    0.0000 C   0  0
   11.5818    9.0803    0.0000 C   0  0
   12.2150    9.4459    0.0000 C   0  0
   12.8481    9.0803    0.0000 C   0  0
   13.4814    9.4459    0.0000 C   0  0
   12.8481    8.4631    0.0000 C   0  0
    5.0000    5.2804    0.0000 O   0  0
    9.3257    5.1782    0.0000 O   0  0
    8.7324    9.0327    0.0000 O   0  0
   14.0020    9.1006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030088

> <Synonyms>
LMST04030088

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030088

> <Canonical_Smiles>
C[C@H](CCC\C(=C\O)\C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28766

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3493    6.9659    0.0000 C   0  0
    5.5627    6.5117    0.0000 C   0  0
    5.5627    5.6034    0.0000 C   0  0  2  0  0  0
    6.3493    5.1492    0.0000 C   0  0
    7.1359    5.6034    0.0000 C   0  0  2  0  0  0
    7.9225    5.1492    0.0000 C   0  0
    8.7093    5.6034    0.0000 C   0  0  2  0  0  0
    8.7093    6.5117    0.0000 C   0  0  2  0  0  0
    7.9225    6.9659    0.0000 C   0  0  1  0  0  0
    7.1359    6.5117    0.0000 C   0  0  1  0  0  0
    7.9225    7.8742    0.0000 C   0  0
    8.7093    8.3285    0.0000 C   0  0  1  0  0  0
    9.4958    7.8742    0.0000 C   0  0  1  0  0  0
    9.4958    6.9659    0.0000 C   0  0  1  0  0  0
   11.0691    6.9659    0.0000 C   0  0
   11.0691    7.8742    0.0000 C   0  0
   10.2825    8.3285    0.0000 C   0  0  2  0  0  0
    9.4958    8.5783    0.0000 C   0  0
    7.1359    7.1477    0.0000 C   0  0
   10.2825    9.0551    0.0000 C   0  0  2  0  0  0
    9.5428    9.2532    0.0000 C   0  0
   10.9118    9.4184    0.0000 C   0  0
   11.5411    9.0551    0.0000 C   0  0
   12.1704    9.4184    0.0000 C   0  0
   12.7996    9.0551    0.0000 C   0  0
   13.4290    9.4184    0.0000 C   0  0
   12.7996    8.4416    0.0000 C   0  0
    5.0000    5.2786    0.0000 O   0  0
    9.2989    5.1771    0.0000 O   0  0
    8.7093    9.0077    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030089

> <Synonyms>
LMST04030089

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030089

> <Canonical_Smiles>
C[C@H](CCCC(=C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28767

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3447    6.9592    0.0000 C   0  0
    5.5608    6.5065    0.0000 C   0  0
    5.5608    5.6014    0.0000 C   0  0  2  0  0  0
    6.3447    5.1487    0.0000 C   0  0
    7.1286    5.6014    0.0000 C   0  0  2  0  0  0
    7.9125    5.1487    0.0000 C   0  0
    8.6965    5.6014    0.0000 C   0  0  2  0  0  0
    8.6965    6.5065    0.0000 C   0  0  2  0  0  0
    7.9125    6.9592    0.0000 C   0  0  1  0  0  0
    7.1286    6.5065    0.0000 C   0  0  1  0  0  0
    7.9125    7.8644    0.0000 C   0  0
    8.6965    8.3170    0.0000 C   0  0
    9.4804    7.8644    0.0000 C   0  0  1  0  0  0
    9.4804    6.9592    0.0000 C   0  0  1  0  0  0
   11.0483    6.9592    0.0000 C   0  0
   11.0483    7.8644    0.0000 C   0  0
   10.2644    8.3170    0.0000 C   0  0  2  0  0  0
    9.4804    8.5660    0.0000 C   0  0
    7.1286    7.1403    0.0000 C   0  0
   10.2644    9.0412    0.0000 C   0  0  2  0  0  0
    9.5272    9.2387    0.0000 C   0  0
   10.8915    9.4032    0.0000 C   0  0
   11.5187    9.0412    0.0000 C   0  0
   12.1458    9.4032    0.0000 C   0  0
   12.7728    9.0412    0.0000 C   0  0
   13.4001    9.4032    0.0000 C   0  0
   12.7728    8.4298    0.0000 C   0  0
    5.0000    5.2777    0.0000 O   0  0
    9.2842    5.1765    0.0000 O   0  0
   13.4015    8.5673    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030090

> <Synonyms>
LMST04030090

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030090

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28768

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3672    6.9920    0.0000 C   0  0
    5.5701    6.5317    0.0000 C   0  0
    5.5701    5.6114    0.0000 C   0  0  2  0  0  0
    6.3672    5.1512    0.0000 C   0  0
    7.1642    5.6114    0.0000 C   0  0  1  0  0  0
    7.9613    5.1512    0.0000 C   0  0
    8.7584    5.6114    0.0000 C   0  0  2  0  0  0
    8.7584    6.5317    0.0000 C   0  0  2  0  0  0
    7.9613    6.9920    0.0000 C   0  0  1  0  0  0
    7.1642    6.5317    0.0000 C   0  0  1  0  0  0
    7.9613    7.9123    0.0000 C   0  0
    8.7584    8.3726    0.0000 C   0  0  1  0  0  0
    9.5554    7.9123    0.0000 C   0  0  1  0  0  0
    9.5554    6.9920    0.0000 C   0  0  1  0  0  0
   11.1496    6.9920    0.0000 C   0  0
   11.1496    7.9123    0.0000 C   0  0
   10.3525    8.3726    0.0000 C   0  0  2  0  0  0
    9.5554    8.6257    0.0000 C   0  0
    7.1642    7.1762    0.0000 C   0  0
   10.3525    9.1088    0.0000 C   0  0  2  0  0  0
    9.6030    9.3096    0.0000 C   0  0
   10.9902    9.4770    0.0000 C   0  0
   11.6278    9.1088    0.0000 C   0  0
   12.2655    9.4770    0.0000 C   0  0
   12.9030    9.1088    0.0000 C   0  0
   13.5407    9.4770    0.0000 C   0  0
   12.9030    8.4873    0.0000 C   0  0
    5.0000    5.2823    0.0000 O   0  0
    9.3559    5.1795    0.0000 O   0  0
    8.7584    9.0609    0.0000 O   0  0
   10.9902   10.0713    0.0000 O   0  0
   14.0649    9.1292    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 22 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030091

> <Synonyms>
LMST04030091

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030091

> <Canonical_Smiles>
CC(CO)CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28769

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3661    6.9904    0.0000 C   0  0
    5.5697    6.5305    0.0000 C   0  0
    5.5697    5.6109    0.0000 C   0  0  2  0  0  0
    6.3661    5.1510    0.0000 C   0  0
    7.1625    5.6109    0.0000 C   0  0  1  0  0  0
    7.9589    5.1510    0.0000 C   0  0
    8.7554    5.6109    0.0000 C   0  0  2  0  0  0
    8.7554    6.5305    0.0000 C   0  0  2  0  0  0
    7.9589    6.9904    0.0000 C   0  0  1  0  0  0
    7.1625    6.5305    0.0000 C   0  0  1  0  0  0
    7.9589    7.9100    0.0000 C   0  0
    8.7554    8.3699    0.0000 C   0  0  1  0  0  0
    9.5517    7.9100    0.0000 C   0  0  1  0  0  0
    9.5517    6.9904    0.0000 C   0  0  1  0  0  0
   11.1446    6.9904    0.0000 C   0  0
   11.1446    7.9100    0.0000 C   0  0
   10.3482    8.3699    0.0000 C   0  0  2  0  0  0
    9.5517    8.6228    0.0000 C   0  0
    7.1625    7.1744    0.0000 C   0  0
   10.3482    9.1055    0.0000 C   0  0  2  0  0  0
    9.5993    9.3062    0.0000 C   0  0
   10.9854    9.4734    0.0000 C   0  0
   11.6225    9.1055    0.0000 C   0  0
   12.2596    9.4734    0.0000 C   0  0
   12.8966    9.1055    0.0000 C   0  0
   13.5339    9.4734    0.0000 C   0  0
   12.8966    8.4845    0.0000 C   0  0
    5.0000    5.2821    0.0000 O   0  0
    9.3524    5.1793    0.0000 O   0  0
    8.7554    9.0576    0.0000 O   0  0
   11.6210    8.4845    0.0000 O   0  0
   14.0576    9.1259    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 23 31  1  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030092

> <Synonyms>
LMST04030092

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030092

> <Canonical_Smiles>
CC(CO)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28770

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3591    6.9802    0.0000 C   0  0
    5.5668    6.5227    0.0000 C   0  0
    5.5668    5.6078    0.0000 C   0  0  2  0  0  0
    6.3591    5.1503    0.0000 C   0  0
    7.1515    5.6078    0.0000 C   0  0  1  0  0  0
    7.9438    5.1503    0.0000 C   0  0
    8.7363    5.6078    0.0000 C   0  0  2  0  0  0
    8.7363    6.5227    0.0000 C   0  0  2  0  0  0
    7.9438    6.9802    0.0000 C   0  0  1  0  0  0
    7.1515    6.5227    0.0000 C   0  0  1  0  0  0
    7.9438    7.8951    0.0000 C   0  0
    8.7363    8.3527    0.0000 C   0  0  1  0  0  0
    9.5285    7.8951    0.0000 C   0  0  1  0  0  0
    9.5285    6.9802    0.0000 C   0  0  1  0  0  0
   11.1133    6.9802    0.0000 C   0  0
   11.1133    7.8951    0.0000 C   0  0
   10.3209    8.3527    0.0000 C   0  0  2  0  0  0
    9.5285    8.6043    0.0000 C   0  0
    7.1515    7.1633    0.0000 C   0  0
   10.3209    9.0846    0.0000 C   0  0  2  0  0  0
    9.5758    9.2842    0.0000 C   0  0
   10.9548    9.4505    0.0000 C   0  0
   11.5887    9.0846    0.0000 C   0  0
   12.2226    9.4505    0.0000 C   0  0
   12.8563    9.0846    0.0000 C   0  0
   13.4903    9.4505    0.0000 C   0  0
   12.8563    8.4667    0.0000 C   0  0
    5.0000    5.2807    0.0000 O   0  0
    9.3302    5.1784    0.0000 O   0  0
    8.7363    9.0369    0.0000 O   0  0
   10.9548   10.0414    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 22 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030093

> <Synonyms>
LMST04030093

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030093

> <Canonical_Smiles>
CC(C)CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28771

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3580    6.9786    0.0000 C   0  0
    5.5663    6.5214    0.0000 C   0  0
    5.5663    5.6073    0.0000 C   0  0  2  0  0  0
    6.3580    5.1501    0.0000 C   0  0
    7.1497    5.6073    0.0000 C   0  0  1  0  0  0
    7.9414    5.1501    0.0000 C   0  0
    8.7332    5.6073    0.0000 C   0  0  2  0  0  0
    8.7332    6.5214    0.0000 C   0  0  2  0  0  0
    7.9414    6.9786    0.0000 C   0  0  1  0  0  0
    7.1497    6.5214    0.0000 C   0  0  1  0  0  0
    7.9414    7.8928    0.0000 C   0  0
    8.7332    8.3499    0.0000 C   0  0  1  0  0  0
    9.5248    7.8928    0.0000 C   0  0  1  0  0  0
    9.5248    6.9786    0.0000 C   0  0  1  0  0  0
   11.1083    6.9786    0.0000 C   0  0
   11.1083    7.8928    0.0000 C   0  0
   10.3166    8.3499    0.0000 C   0  0  2  0  0  0
    9.5248    8.6013    0.0000 C   0  0
    7.1497    7.1616    0.0000 C   0  0
   10.3166    9.0812    0.0000 C   0  0  2  0  0  0
    9.5721    9.2807    0.0000 C   0  0
   10.9499    9.4469    0.0000 C   0  0
   11.5833    9.0812    0.0000 C   0  0
   12.2166    9.4469    0.0000 C   0  0
   12.8499    9.0812    0.0000 C   0  0
   13.4834    9.4469    0.0000 C   0  0
   12.8499    8.4638    0.0000 C   0  0
    5.0000    5.2804    0.0000 O   0  0
    9.3267    5.1783    0.0000 O   0  0
    8.7332    9.0336    0.0000 O   0  0
   11.5818    8.4638    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 23 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030094

> <Synonyms>
LMST04030094

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030094

> <Canonical_Smiles>
CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28772

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3580    6.9786    0.0000 C   0  0
    5.5663    6.5214    0.0000 C   0  0
    5.5663    5.6073    0.0000 C   0  0  2  0  0  0
    6.3580    5.1501    0.0000 C   0  0
    7.1497    5.6073    0.0000 C   0  0  1  0  0  0
    7.9414    5.1501    0.0000 C   0  0
    8.7332    5.6073    0.0000 C   0  0  2  0  0  0
    8.7332    6.5214    0.0000 C   0  0  2  0  0  0
    7.9414    6.9786    0.0000 C   0  0  1  0  0  0
    7.1497    6.5214    0.0000 C   0  0  1  0  0  0
    7.9414    7.8928    0.0000 C   0  0
    8.7332    8.3499    0.0000 C   0  0  1  0  0  0
    9.5248    7.8928    0.0000 C   0  0  1  0  0  0
    9.5248    6.9786    0.0000 C   0  0  1  0  0  0
   11.1083    6.9786    0.0000 C   0  0
   11.1083    7.8928    0.0000 C   0  0
   10.3166    8.3499    0.0000 C   0  0  2  0  0  0
    9.5248    8.6013    0.0000 C   0  0
    7.1497    7.1616    0.0000 C   0  0
   10.3166    9.0812    0.0000 C   0  0  2  0  0  0
    9.5721    9.2807    0.0000 C   0  0
   10.9499    9.4469    0.0000 C   0  0
   11.5833    9.0812    0.0000 C   0  0
   12.2166    9.4469    0.0000 C   0  0
   12.8499    9.0812    0.0000 C   0  0
   13.4834    9.4469    0.0000 C   0  0
   12.8499    8.4638    0.0000 C   0  0
    5.0000    5.2804    0.0000 O   0  0
    9.3267    5.1783    0.0000 O   0  0
    8.7332    9.0336    0.0000 O   0  0
   11.5818    8.4638    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 23 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030095

> <Synonyms>
LMST04030095

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030095

> <Canonical_Smiles>
C[C@H](CC(O)CC(=C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28773

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3618    6.9842    0.0000 C   0  0
    5.5679    6.5257    0.0000 C   0  0
    5.5679    5.6090    0.0000 C   0  0  2  0  0  0
    6.3618    5.1506    0.0000 C   0  0
    7.1557    5.6090    0.0000 C   0  0  1  0  0  0
    7.9496    5.1506    0.0000 C   0  0
    8.7436    5.6090    0.0000 C   0  0  2  0  0  0
    8.7436    6.5257    0.0000 C   0  0  2  0  0  0
    7.9496    6.9842    0.0000 C   0  0  1  0  0  0
    7.1557    6.5257    0.0000 C   0  0  1  0  0  0
    7.9496    7.9008    0.0000 C   0  0
    8.7436    8.3593    0.0000 C   0  0  1  0  0  0
    9.5374    7.9008    0.0000 C   0  0  1  0  0  0
    9.5374    6.9842    0.0000 C   0  0  1  0  0  0
   11.1254    6.9842    0.0000 C   0  0
   11.1254    7.9008    0.0000 C   0  0
   10.3315    8.3593    0.0000 C   0  0  2  0  0  0
    9.5374    8.6114    0.0000 C   0  0
    7.1557    7.1676    0.0000 C   0  0
   10.3315    9.0927    0.0000 C   0  0  2  0  0  0
    9.5849    9.2927    0.0000 C   0  0
   10.9666    9.4593    0.0000 C   0  0
   11.6017    9.0927    0.0000 C   0  0
   12.2368    9.4593    0.0000 C   0  0
   12.8719    9.0927    0.0000 C   0  0
   13.5071    9.4593    0.0000 C   0  0
   12.8719    8.4735    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
    9.3388    5.1788    0.0000 O   0  0
    8.7436    9.0449    0.0000 O   0  0
   12.2354    9.9861    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030096

> <Synonyms>
LMST04030096

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030096

> <Canonical_Smiles>
CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28774

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3618    6.9842    0.0000 C   0  0
    5.5679    6.5257    0.0000 C   0  0
    5.5679    5.6090    0.0000 C   0  0  2  0  0  0
    6.3618    5.1506    0.0000 C   0  0
    7.1557    5.6090    0.0000 C   0  0  1  0  0  0
    7.9496    5.1506    0.0000 C   0  0
    8.7436    5.6090    0.0000 C   0  0  2  0  0  0
    8.7436    6.5257    0.0000 C   0  0  2  0  0  0
    7.9496    6.9842    0.0000 C   0  0  1  0  0  0
    7.1557    6.5257    0.0000 C   0  0  1  0  0  0
    7.9496    7.9008    0.0000 C   0  0
    8.7436    8.3593    0.0000 C   0  0  1  0  0  0
    9.5374    7.9008    0.0000 C   0  0  1  0  0  0
    9.5374    6.9842    0.0000 C   0  0  1  0  0  0
   11.1254    6.9842    0.0000 C   0  0
   11.1254    7.9008    0.0000 C   0  0
   10.3315    8.3593    0.0000 C   0  0  2  0  0  0
    9.5374    8.6114    0.0000 C   0  0
    7.1557    7.1676    0.0000 C   0  0
   10.3315    9.0927    0.0000 C   0  0  2  0  0  0
    9.5849    9.2927    0.0000 C   0  0
   10.9666    9.4593    0.0000 C   0  0
   11.6017    9.0927    0.0000 C   0  0
   12.2368    9.4593    0.0000 C   0  0
   12.8719    9.0927    0.0000 C   0  0
   13.5071    9.4593    0.0000 C   0  0
   12.8719    8.4735    0.0000 C   0  0
    5.0000    5.2812    0.0000 O   0  0
    9.3388    5.1788    0.0000 O   0  0
    8.7436    9.0449    0.0000 O   0  0
   12.2354    9.9861    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030097

> <Synonyms>
LMST04030097

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030097

> <Canonical_Smiles>
C[C@H](CCC(O)C(=C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28775

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3507    6.9680    0.0000 C   0  0
    5.5633    6.5133    0.0000 C   0  0
    5.5633    5.6041    0.0000 C   0  0  2  0  0  0
    6.3507    5.1493    0.0000 C   0  0
    7.1382    5.6041    0.0000 C   0  0  1  0  0  0
    7.9256    5.1493    0.0000 C   0  0
    8.7132    5.6041    0.0000 C   0  0  1  0  0  0
    8.7132    6.5133    0.0000 C   0  0  2  0  0  0
    7.9256    6.9680    0.0000 C   0  0  1  0  0  0
    7.1382    6.5133    0.0000 C   0  0  1  0  0  0
    7.9256    7.8773    0.0000 C   0  0
    8.7132    8.3320    0.0000 C   0  0  1  0  0  0
    9.5005    7.8773    0.0000 C   0  0  1  0  0  0
    9.5005    6.9680    0.0000 C   0  0  1  0  0  0
   11.0756    6.9680    0.0000 C   0  0
   11.0756    7.8773    0.0000 C   0  0
   10.2881    8.3320    0.0000 C   0  0  2  0  0  0
    9.5005    8.5821    0.0000 C   0  0
    7.1382    7.1500    0.0000 C   0  0
   10.2881    9.0594    0.0000 C   0  0  2  0  0  0
    9.5476    9.2578    0.0000 C   0  0
   10.9181    9.4231    0.0000 C   0  0
   11.5480    9.0594    0.0000 C   0  0
   12.1780    9.4231    0.0000 C   0  0
   12.8079    9.0594    0.0000 C   0  0
   13.4379    9.4231    0.0000 C   0  0
   12.8079    8.4453    0.0000 C   0  0
    5.0000    5.2789    0.0000 O   0  0
    9.3035    5.1773    0.0000 O   0  0
    8.7132    9.0120    0.0000 O   0  0
   13.4394    8.5834    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  1
 12 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030098

> <Synonyms>
LMST04030098

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030098

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28776

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3577    6.9782    0.0000 C   0  0
    5.5662    6.5211    0.0000 C   0  0
    5.5662    5.6072    0.0000 C   0  0
    6.3577    5.1501    0.0000 C   0  0
    7.1492    5.6072    0.0000 C   0  0  1  0  0  0
    7.9407    5.1501    0.0000 C   0  0
    8.7324    5.6072    0.0000 C   0  0  2  0  0  0
    8.7324    6.5211    0.0000 C   0  0  2  0  0  0
    7.9407    6.9782    0.0000 C   0  0  1  0  0  0
    7.1492    6.5211    0.0000 C   0  0  1  0  0  0
    7.9407    7.8921    0.0000 C   0  0
    8.7324    8.3492    0.0000 C   0  0  1  0  0  0
    9.5238    7.8921    0.0000 C   0  0  1  0  0  0
    9.5238    6.9782    0.0000 C   0  0  1  0  0  0
   11.1069    6.9782    0.0000 C   0  0
   11.1069    7.8921    0.0000 C   0  0
   10.3154    8.3492    0.0000 C   0  0  2  0  0  0
    9.5238    8.6005    0.0000 C   0  0
    7.1492    7.1611    0.0000 C   0  0
   10.3154    9.0803    0.0000 C   0  0  2  0  0  0
    9.5711    9.2797    0.0000 C   0  0
   10.9486    9.4459    0.0000 C   0  0
   11.5818    9.0803    0.0000 C   0  0
   12.2150    9.4459    0.0000 C   0  0
   12.8481    9.0803    0.0000 C   0  0
   13.4814    9.4459    0.0000 C   0  0
   12.8481    8.4631    0.0000 C   0  0
    9.3257    5.1782    0.0000 O   0  0
    8.7324    9.0327    0.0000 O   0  0
   14.0020    9.1006    0.0000 O   0  0
    5.0000    5.2804    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
 26 30  1  0
  3 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030100

> <Synonyms>
LMST04030100

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030100

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28777

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3447    6.9592    0.0000 C   0  0
    5.5608    6.5065    0.0000 C   0  0
    5.5608    5.6014    0.0000 C   0  0  1  0  0  0
    6.3447    5.1487    0.0000 C   0  0
    7.1286    5.6014    0.0000 C   0  0  1  0  0  0
    7.9125    5.1487    0.0000 C   0  0
    8.6965    5.6014    0.0000 C   0  0  2  0  0  0
    8.6965    6.5065    0.0000 C   0  0  2  0  0  0
    7.9125    6.9592    0.0000 C   0  0  1  0  0  0
    7.1286    6.5065    0.0000 C   0  0  1  0  0  0
    7.9125    7.8644    0.0000 C   0  0
    8.6965    8.3170    0.0000 C   0  0
    9.4804    7.8644    0.0000 C   0  0  1  0  0  0
    9.4804    6.9592    0.0000 C   0  0  1  0  0  0
   11.0483    6.9592    0.0000 C   0  0
   11.0483    7.8644    0.0000 C   0  0
   10.2644    8.3170    0.0000 C   0  0  2  0  0  0
    9.4804    8.5660    0.0000 C   0  0
    7.1286    7.1403    0.0000 C   0  0
   10.2644    9.0412    0.0000 C   0  0  2  0  0  0
    9.5272    9.2387    0.0000 C   0  0
   10.8915    9.4032    0.0000 C   0  0
   11.5187    9.0412    0.0000 C   0  0
   12.1458    9.4032    0.0000 C   0  0
   12.7728    9.0412    0.0000 C   0  0
   13.4001    9.4032    0.0000 C   0  0
   12.7728    8.4298    0.0000 C   0  0
    5.0000    5.2777    0.0000 O   0  0
    9.2842    5.1765    0.0000 O   0  0
   13.4015    8.5673    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030102

> <Synonyms>
LMST04030102

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030102

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28778

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3507    6.9680    0.0000 C   0  0
    5.5633    6.5133    0.0000 C   0  0
    5.5633    5.6041    0.0000 C   0  0  1  0  0  0
    6.3507    5.1493    0.0000 C   0  0
    7.1382    5.6041    0.0000 C   0  0  1  0  0  0
    7.9256    5.1493    0.0000 C   0  0
    8.7132    5.6041    0.0000 C   0  0  2  0  0  0
    8.7132    6.5133    0.0000 C   0  0  2  0  0  0
    7.9256    6.9680    0.0000 C   0  0  1  0  0  0
    7.1382    6.5133    0.0000 C   0  0  1  0  0  0
    7.9256    7.8773    0.0000 C   0  0
    8.7132    8.3320    0.0000 C   0  0  1  0  0  0
    9.5005    7.8773    0.0000 C   0  0  1  0  0  0
    9.5005    6.9680    0.0000 C   0  0  1  0  0  0
   11.0756    6.9680    0.0000 C   0  0
   11.0756    7.8773    0.0000 C   0  0
   10.2881    8.3320    0.0000 C   0  0  2  0  0  0
    9.5005    8.5821    0.0000 C   0  0
    7.1382    7.1500    0.0000 C   0  0
   10.2881    9.0594    0.0000 C   0  0  2  0  0  0
    9.5476    9.2578    0.0000 C   0  0
   10.9181    9.4231    0.0000 C   0  0
   11.5480    9.0594    0.0000 C   0  0
   12.1780    9.4231    0.0000 C   0  0
   12.8079    9.0594    0.0000 C   0  0
   13.4379    9.4231    0.0000 C   0  0
   12.8079    8.4453    0.0000 C   0  0
    5.0000    5.2789    0.0000 O   0  0
    9.3035    5.1773    0.0000 O   0  0
    8.7132    9.0120    0.0000 O   0  0
   13.4394    8.5834    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 12 30  1  6
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030103

> <Synonyms>
LMST04030103

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030103

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28779

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3507    6.9680    0.0000 C   0  0
    5.5633    6.5133    0.0000 C   0  0
    5.5633    5.6041    0.0000 C   0  0
    6.3507    5.1493    0.0000 C   0  0
    7.1382    5.6041    0.0000 C   0  0  1  0  0  0
    7.9256    5.1493    0.0000 C   0  0
    8.7132    5.6041    0.0000 C   0  0  2  0  0  0
    8.7132    6.5133    0.0000 C   0  0  2  0  0  0
    7.9256    6.9680    0.0000 C   0  0  1  0  0  0
    7.1382    6.5133    0.0000 C   0  0  1  0  0  0
    7.9256    7.8773    0.0000 C   0  0
    8.7132    8.3320    0.0000 C   0  0  1  0  0  0
    9.5005    7.8773    0.0000 C   0  0  1  0  0  0
    9.5005    6.9680    0.0000 C   0  0  1  0  0  0
   11.0756    6.9680    0.0000 C   0  0
   11.0756    7.8773    0.0000 C   0  0
   10.2881    8.3320    0.0000 C   0  0  2  0  0  0
    9.5005    8.5821    0.0000 C   0  0
    7.1382    7.1500    0.0000 C   0  0
   10.2881    9.0594    0.0000 C   0  0  2  0  0  0
    9.5476    9.2578    0.0000 C   0  0
   10.9181    9.4231    0.0000 C   0  0
   11.5480    9.0594    0.0000 C   0  0
   12.1780    9.4231    0.0000 C   0  0
   12.8079    9.0594    0.0000 C   0  0
   13.4379    9.4231    0.0000 C   0  0
   12.8079    8.4453    0.0000 C   0  0
    9.3035    5.1773    0.0000 O   0  0
    8.7132    9.0120    0.0000 O   0  0
   13.4394    8.5834    0.0000 O   0  0
    5.0000    5.2789    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
 25 30  1  0
  3 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030104

> <Synonyms>
LMST04030104

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030104

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28780

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3415    6.8063    0.0000 C   0  0
    5.5594    6.3547    0.0000 C   0  0
    5.5594    5.4516    0.0000 C   0  0
    6.3415    5.0000    0.0000 C   0  0
    7.1236    5.4516    0.0000 C   0  0
    7.9057    5.0000    0.0000 C   0  0
    8.6879    5.4516    0.0000 C   0  0  2  0  0  0
    8.6879    6.3547    0.0000 C   0  0  2  0  0  0
    7.9057    6.8063    0.0000 C   0  0  1  0  0  0
    7.1236    6.3547    0.0000 C   0  0  1  0  0  0
    7.9057    7.7093    0.0000 C   0  0
    8.6879    8.1609    0.0000 C   0  0  1  0  0  0
    9.4699    7.7093    0.0000 C   0  0  1  0  0  0
    9.4699    6.8063    0.0000 C   0  0  1  0  0  0
   11.0341    6.8063    0.0000 C   0  0
   11.0341    7.7093    0.0000 C   0  0
   10.2520    8.1609    0.0000 C   0  0  2  0  0  0
    9.4699    8.4093    0.0000 C   0  0
    7.1236    6.9870    0.0000 C   0  0
   10.2520    8.8834    0.0000 C   0  0  2  0  0  0
    9.5166    9.0804    0.0000 C   0  0
   10.8777    9.2446    0.0000 C   0  0
   11.5034    8.8834    0.0000 C   0  0
   12.1290    9.2446    0.0000 C   0  0
   12.7546    8.8834    0.0000 C   0  0
   13.3804    9.2446    0.0000 C   0  0
   12.7546    8.2735    0.0000 C   0  0
    9.2741    5.0278    0.0000 O   0  0
    8.6879    8.8363    0.0000 O   0  0
   13.3818    8.4106    0.0000 O   0  0
    5.0000    5.1287    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
 25 30  1  0
  3 31  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030105

> <Synonyms>
LMST04030105

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030105

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28781

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3447    6.9592    0.0000 C   0  0
    5.5608    6.5065    0.0000 C   0  0
    5.5608    5.6014    0.0000 C   0  0
    6.3447    5.1487    0.0000 C   0  0
    7.1286    5.6014    0.0000 C   0  0  1  0  0  0
    7.9125    5.1487    0.0000 C   0  0
    8.6965    5.6014    0.0000 C   0  0  2  0  0  0
    8.6965    6.5065    0.0000 C   0  0  2  0  0  0
    7.9125    6.9592    0.0000 C   0  0  1  0  0  0
    7.1286    6.5065    0.0000 C   0  0  1  0  0  0
    7.9125    7.8644    0.0000 C   0  0
    8.6965    8.3170    0.0000 C   0  0
    9.4804    7.8644    0.0000 C   0  0  1  0  0  0
    9.4804    6.9592    0.0000 C   0  0  1  0  0  0
   11.0483    6.9592    0.0000 C   0  0
   11.0483    7.8644    0.0000 C   0  0
   10.2644    8.3170    0.0000 C   0  0  2  0  0  0
    9.4804    8.5660    0.0000 C   0  0
    7.1286    7.1403    0.0000 C   0  0
   10.2644    9.0412    0.0000 C   0  0  2  0  0  0
    9.5272    9.2387    0.0000 C   0  0
   10.8915    9.4032    0.0000 C   0  0
   11.5187    9.0412    0.0000 C   0  0
   12.1458    9.4032    0.0000 C   0  0
   12.7728    9.0412    0.0000 C   0  0
   13.4001    9.4032    0.0000 C   0  0
   12.7728    8.4298    0.0000 C   0  0
    9.2842    5.1765    0.0000 O   0  0
   13.4015    8.5673    0.0000 O   0  0
    5.0000    5.2777    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 25 29  1  0
  3 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030106

> <Synonyms>
LMST04030106

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030106

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28782

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3352    6.7977    0.0000 C   0  0
    5.5568    6.3482    0.0000 C   0  0
    5.5568    5.4495    0.0000 C   0  0
    6.3352    5.0000    0.0000 C   0  0
    7.1135    5.4495    0.0000 C   0  0
    7.8919    5.0000    0.0000 C   0  0
    8.6704    5.4495    0.0000 C   0  0  2  0  0  0
    8.6704    6.3482    0.0000 C   0  0  2  0  0  0
    7.8919    6.7977    0.0000 C   0  0  1  0  0  0
    7.1135    6.3482    0.0000 C   0  0  1  0  0  0
    7.8919    7.6965    0.0000 C   0  0
    8.6704    8.1459    0.0000 C   0  0
    9.4486    7.6965    0.0000 C   0  0  1  0  0  0
    9.4486    6.7977    0.0000 C   0  0  1  0  0  0
   11.0055    6.7977    0.0000 C   0  0
   11.0055    7.6965    0.0000 C   0  0
   10.2271    8.1459    0.0000 C   0  0  2  0  0  0
    9.4486    8.3931    0.0000 C   0  0
    7.1135    6.9776    0.0000 C   0  0
   10.2271    8.8649    0.0000 C   0  0  2  0  0  0
    9.4951    9.0610    0.0000 C   0  0
   10.8498    9.2244    0.0000 C   0  0
   11.4725    8.8649    0.0000 C   0  0
   12.0952    9.2244    0.0000 C   0  0
   12.7178    8.8649    0.0000 C   0  0
   13.3406    9.2244    0.0000 C   0  0
   12.7178    8.2579    0.0000 C   0  0
    9.2538    5.0277    0.0000 O   0  0
   13.3420    8.3944    0.0000 O   0  0
    5.0000    5.1281    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 25 29  1  0
  3 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030107

> <Synonyms>
LMST04030107

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030107

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28783

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3577    6.9782    0.0000 C   0  0
    5.5662    6.5211    0.0000 C   0  0
    5.5662    5.6072    0.0000 C   0  0  2  0  0  0
    6.3577    5.1501    0.0000 C   0  0
    7.1492    5.6072    0.0000 C   0  0  1  0  0  0
    7.9407    5.1501    0.0000 C   0  0
    8.7324    5.6072    0.0000 C   0  0  2  0  0  0
    8.7324    6.5211    0.0000 C   0  0  2  0  0  0
    7.9407    6.9782    0.0000 C   0  0  1  0  0  0
    7.1492    6.5211    0.0000 C   0  0  1  0  0  0
    7.9407    7.8921    0.0000 C   0  0
    8.7324    8.3492    0.0000 C   0  0  1  0  0  0
    9.5238    7.8921    0.0000 C   0  0  1  0  0  0
    9.5238    6.9782    0.0000 C   0  0  1  0  0  0
   11.1069    6.9782    0.0000 C   0  0
   11.1069    7.8921    0.0000 C   0  0
   10.3154    8.3492    0.0000 C   0  0  2  0  0  0
    9.5238    8.6005    0.0000 C   0  0
    7.1492    7.1611    0.0000 C   0  0
   10.3154    9.0803    0.0000 C   0  0  2  0  0  0
    9.5711    9.2797    0.0000 C   0  0
   10.9486    9.4459    0.0000 C   0  0
   11.5818    9.0803    0.0000 C   0  0
   12.2150    9.4459    0.0000 C   0  0
   12.8481    9.0803    0.0000 C   0  0
   13.4814    9.4459    0.0000 C   0  0
   12.8481    8.4631    0.0000 C   0  0
    5.0000    5.2804    0.0000 O   0  0
    9.3257    5.1782    0.0000 O   0  0
    8.7324    9.0327    0.0000 O   0  0
   14.0020    9.1006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030108

> <Synonyms>
LMST04030108

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030108

> <Canonical_Smiles>
C[C@H](CCC\C(=C\O)\C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28784

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3386    6.9504    0.0000 C   0  0
    5.5582    6.4997    0.0000 C   0  0
    5.5582    5.5987    0.0000 C   0  0  2  0  0  0
    6.3386    5.1480    0.0000 C   0  0
    7.1190    5.5987    0.0000 C   0  0  1  0  0  0
    7.8994    5.1480    0.0000 C   0  0
    8.6800    5.5987    0.0000 C   0  0
    8.6800    6.4997    0.0000 C   0  0  2  0  0  0
    7.8994    6.9504    0.0000 C   0  0  1  0  0  0
    7.1190    6.4997    0.0000 C   0  0  1  0  0  0
    7.8994    7.8515    0.0000 C   0  0
    8.6800    8.3022    0.0000 C   0  0
    9.4602    7.8515    0.0000 C   0  0  1  0  0  0
    9.4602    6.9504    0.0000 C   0  0  1  0  0  0
   11.0212    6.9504    0.0000 C   0  0
   11.0212    7.8515    0.0000 C   0  0
   10.2408    8.3022    0.0000 C   0  0  2  0  0  0
    9.4602    8.5500    0.0000 C   0  0
    7.1190    7.1307    0.0000 C   0  0
   10.2408    9.0230    0.0000 C   0  0  2  0  0  0
    9.5069    9.2196    0.0000 C   0  0
   10.8651    9.3835    0.0000 C   0  0
   11.4894    9.0230    0.0000 C   0  0
   12.1137    9.3835    0.0000 C   0  0
   12.7379    9.0230    0.0000 C   0  0
   13.3624    9.3835    0.0000 C   0  0
   12.7379    8.4144    0.0000 C   0  0
    5.0000    5.2764    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030110

> <Synonyms>
LMST04030110

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030110

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28785

> <Molecular_Formula>
C27H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3451    6.9598    0.0000 C   0  0
    5.5609    6.5070    0.0000 C   0  0
    5.5609    5.6016    0.0000 C   0  0  2  0  0  0
    6.3451    5.1487    0.0000 C   0  0
    7.1293    5.6016    0.0000 C   0  0  1  0  0  0
    7.9135    5.1487    0.0000 C   0  0
    8.6978    5.6016    0.0000 C   0  0
    8.6978    6.5070    0.0000 C   0  0  2  0  0  0
    7.9135    6.9598    0.0000 C   0  0  1  0  0  0
    7.1293    6.5070    0.0000 C   0  0  1  0  0  0
    7.9135    7.8653    0.0000 C   0  0
    8.6978    8.3181    0.0000 C   0  0  1  0  0  0
    9.4818    7.8653    0.0000 C   0  0  1  0  0  0
    9.4818    6.9598    0.0000 C   0  0  1  0  0  0
   11.0503    6.9598    0.0000 C   0  0
   11.0503    7.8653    0.0000 C   0  0
   10.2661    8.3181    0.0000 C   0  0  2  0  0  0
    9.4818    8.5672    0.0000 C   0  0
    7.1293    7.1410    0.0000 C   0  0
   10.2661    9.0425    0.0000 C   0  0  2  0  0  0
    9.5287    9.2401    0.0000 C   0  0
   10.8935    9.4047    0.0000 C   0  0
   11.5208    9.0425    0.0000 C   0  0
   12.1482    9.4047    0.0000 C   0  0
   12.7754    9.0425    0.0000 C   0  0
   13.4029    9.4047    0.0000 C   0  0
   12.7754    8.4310    0.0000 C   0  0
    5.0000    5.2778    0.0000 O   0  0
    8.6978    8.9953    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030111

> <Synonyms>
LMST04030111

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030111

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28786

> <Molecular_Formula>
C27H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.36543

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3431    6.9568    0.0000 C   0  0
    5.5601    6.5047    0.0000 C   0  0
    5.5601    5.6006    0.0000 C   0  0
    6.3431    5.1485    0.0000 C   0  0
    7.1260    5.6006    0.0000 C   0  0  1  0  0  0
    7.9090    5.1485    0.0000 C   0  0
    8.6921    5.6006    0.0000 C   0  0  2  0  0  0
    8.6921    6.5047    0.0000 C   0  0  2  0  0  0
    7.9090    6.9568    0.0000 C   0  0  1  0  0  0
    7.1260    6.5047    0.0000 C   0  0  1  0  0  0
    7.9090    7.8609    0.0000 C   0  0
    8.6921    8.3131    0.0000 C   0  0
    9.4750    7.8609    0.0000 C   0  0  1  0  0  0
    9.4750    6.9568    0.0000 C   0  0  1  0  0  0
   11.0410    6.9568    0.0000 C   0  0
   11.0410    7.8609    0.0000 C   0  0
   10.2581    8.3131    0.0000 C   0  0  2  0  0  0
    9.4750    8.5617    0.0000 C   0  0
    7.1260    7.1378    0.0000 C   0  0
   10.2581    9.0363    0.0000 C   0  0  2  0  0  0
    9.5218    9.2336    0.0000 C   0  0
   10.8844    9.3979    0.0000 C   0  0
   11.5108    9.0363    0.0000 C   0  0
   12.1372    9.3979    0.0000 C   0  0
   12.7635    9.0363    0.0000 C   0  0
   13.3900    9.3979    0.0000 C   0  0
   12.7635    8.4257    0.0000 C   0  0
    9.2790    5.1763    0.0000 O   0  0
    5.0000    5.2774    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
  3 29  2  0
M  END
> <Source>
LipidMaps
SanDiego_SBML

> <Source_Id>
LMST04030112
M_xol7ah_c

> <Synonyms>
LMST04030112
7alpha-Hydroxy-5beta-cholestan-3-one

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LMST04030112

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28787

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3493    6.9659    0.0000 C   0  0
    5.5627    6.5117    0.0000 C   0  0
    5.5627    5.6034    0.0000 C   0  0
    6.3493    5.1492    0.0000 C   0  0
    7.1359    5.6034    0.0000 C   0  0  1  0  0  0
    7.9225    5.1492    0.0000 C   0  0
    8.7093    5.6034    0.0000 C   0  0  2  0  0  0
    8.7093    6.5117    0.0000 C   0  0  2  0  0  0
    7.9225    6.9659    0.0000 C   0  0  1  0  0  0
    7.1359    6.5117    0.0000 C   0  0  1  0  0  0
    7.9225    7.8742    0.0000 C   0  0
    8.7093    8.3285    0.0000 C   0  0  1  0  0  0
    9.4958    7.8742    0.0000 C   0  0  1  0  0  0
    9.4958    6.9659    0.0000 C   0  0  1  0  0  0
   11.0691    6.9659    0.0000 C   0  0
   11.0691    7.8742    0.0000 C   0  0
   10.2825    8.3285    0.0000 C   0  0  2  0  0  0
    9.4958    8.5783    0.0000 C   0  0
    7.1359    7.1477    0.0000 C   0  0
   10.2825    9.0551    0.0000 C   0  0  2  0  0  0
    9.5428    9.2532    0.0000 C   0  0
   10.9118    9.4184    0.0000 C   0  0
   11.5411    9.0551    0.0000 C   0  0
   12.1704    9.4184    0.0000 C   0  0
   12.7996    9.0551    0.0000 C   0  0
   13.4290    9.4184    0.0000 C   0  0
   12.7996    8.4416    0.0000 C   0  0
    9.2989    5.1771    0.0000 O   0  0
    8.7093    9.0077    0.0000 O   0  0
    5.0000    5.2786    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
  3 30  2  0
M  END
> <Source>
LipidMaps
SanDiego_SBML

> <Source_Id>
LMST04030113
M_xoldioloneh_c

> <Synonyms>
LMST04030113
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
LMST04030113

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28788

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3398    6.8040    0.0000 C   0  0
    5.5587    6.3530    0.0000 C   0  0
    5.5587    5.4511    0.0000 C   0  0
    6.3398    5.0000    0.0000 C   0  0
    7.1209    5.4511    0.0000 C   0  0
    7.9020    5.0000    0.0000 C   0  0
    8.6832    5.4511    0.0000 C   0  0  2  0  0  0
    8.6832    6.3530    0.0000 C   0  0  2  0  0  0
    7.9020    6.8040    0.0000 C   0  0  1  0  0  0
    7.1209    6.3530    0.0000 C   0  0  1  0  0  0
    7.9020    7.7059    0.0000 C   0  0
    8.6832    8.1570    0.0000 C   0  0  1  0  0  0
    9.4642    7.7059    0.0000 C   0  0  1  0  0  0
    9.4642    6.8040    0.0000 C   0  0  1  0  0  0
   11.0265    6.8040    0.0000 C   0  0
   11.0265    7.7059    0.0000 C   0  0
   10.2454    8.1570    0.0000 C   0  0  2  0  0  0
    9.4642    8.4050    0.0000 C   0  0
    7.1209    6.9845    0.0000 C   0  0
   10.2454    8.8785    0.0000 C   0  0  2  0  0  0
    9.5109    9.0753    0.0000 C   0  0
   10.8703    9.2392    0.0000 C   0  0
   11.4952    8.8785    0.0000 C   0  0
   12.1201    9.2392    0.0000 C   0  0
   12.7448    8.8785    0.0000 C   0  0
   13.3698    9.2392    0.0000 C   0  0
   12.7448    8.2693    0.0000 C   0  0
    9.2688    5.0278    0.0000 O   0  0
    8.6832    8.8315    0.0000 O   0  0
    5.0000    5.1286    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
  3 30  2  0
M  END
> <Source>
LipidMaps
SanDiego_SBML
SanDiego_SBML

> <Source_Id>
LMST04030114
M_xoldiolone_c
M_xoldiolone_r

> <Synonyms>
LMST04030114
7alpha,12alpha-Dihydroxycholest-4-en-3-one
7alpha,12alpha-Dihydroxycholest-4-en-3-one

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
LMST04030114

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28789

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3431    6.9568    0.0000 C   0  0
    5.5601    6.5047    0.0000 C   0  0
    5.5601    5.6006    0.0000 C   0  0  2  0  0  0
    6.3431    5.1485    0.0000 C   0  0
    7.1260    5.6006    0.0000 C   0  0  1  0  0  0
    7.9090    5.1485    0.0000 C   0  0
    8.6921    5.6006    0.0000 C   0  0  2  0  0  0
    8.6921    6.5047    0.0000 C   0  0  2  0  0  0
    7.9090    6.9568    0.0000 C   0  0  1  0  0  0
    7.1260    6.5047    0.0000 C   0  0  1  0  0  0
    7.9090    7.8609    0.0000 C   0  0
    8.6921    8.3131    0.0000 C   0  0
    9.4750    7.8609    0.0000 C   0  0  1  0  0  0
    9.4750    6.9568    0.0000 C   0  0  1  0  0  0
   11.0410    6.9568    0.0000 C   0  0
   11.0410    7.8609    0.0000 C   0  0
   10.2581    8.3131    0.0000 C   0  0  2  0  0  0
    9.4750    8.5617    0.0000 C   0  0
    7.1260    7.1378    0.0000 C   0  0
   10.2581    9.0363    0.0000 C   0  0  2  0  0  0
    9.5218    9.2336    0.0000 C   0  0
   10.8844    9.3979    0.0000 C   0  0
   11.5108    9.0363    0.0000 C   0  0
   12.1372    9.3979    0.0000 C   0  0
   12.7635    9.0363    0.0000 C   0  0
   13.3900    9.3979    0.0000 C   0  0
   12.7635    8.4257    0.0000 C   0  0
    5.0000    5.2774    0.0000 O   0  0
    9.2790    5.1763    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030115

> <Synonyms>
LMST04030115

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030115

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28790

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3431    6.9568    0.0000 C   0  0
    5.5601    6.5047    0.0000 C   0  0
    5.5601    5.6006    0.0000 C   0  0  2  0  0  0
    6.3431    5.1485    0.0000 C   0  0
    7.1260    5.6006    0.0000 C   0  0  1  0  0  0
    7.9090    5.1485    0.0000 C   0  0
    8.6921    5.6006    0.0000 C   0  0  2  0  0  0
    8.6921    6.5047    0.0000 C   0  0  2  0  0  0
    7.9090    6.9568    0.0000 C   0  0  1  0  0  0
    7.1260    6.5047    0.0000 C   0  0  1  0  0  0
    7.9090    7.8609    0.0000 C   0  0
    8.6921    8.3131    0.0000 C   0  0
    9.4750    7.8609    0.0000 C   0  0  1  0  0  0
    9.4750    6.9568    0.0000 C   0  0  1  0  0  0
   11.0410    6.9568    0.0000 C   0  0
   11.0410    7.8609    0.0000 C   0  0
   10.2581    8.3131    0.0000 C   0  0  2  0  0  0
    9.4750    8.5617    0.0000 C   0  0
    7.1260    7.1378    0.0000 C   0  0
   10.2581    9.0363    0.0000 C   0  0  2  0  0  0
    9.5218    9.2336    0.0000 C   0  0
   10.8844    9.3979    0.0000 C   0  0
   11.5108    9.0363    0.0000 C   0  0
   12.1372    9.3979    0.0000 C   0  0
   12.7635    9.0363    0.0000 C   0  0
   13.3900    9.3979    0.0000 C   0  0
   12.7635    8.4257    0.0000 C   0  0
    5.0000    5.2774    0.0000 O   0  0
    9.2790    5.1763    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030116

> <Synonyms>
LMST04030116

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030116

> <Canonical_Smiles>
C[C@H](CCCC(=C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28791

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3572    6.9775    0.0000 C   0  0
    5.5660    6.5206    0.0000 C   0  0
    5.5660    5.6070    0.0000 C   0  0  2  0  0  0
    6.3572    5.1501    0.0000 C   0  0
    7.1484    5.6070    0.0000 C   0  0  1  0  0  0
    7.9397    5.1501    0.0000 C   0  0
    8.7310    5.6070    0.0000 C   0  0  2  0  0  0
    8.7310    6.5206    0.0000 C   0  0  2  0  0  0
    7.9397    6.9775    0.0000 C   0  0  1  0  0  0
    7.1484    6.5206    0.0000 C   0  0  1  0  0  0
    7.9397    7.8911    0.0000 C   0  0
    8.7310    8.3480    0.0000 C   0  0
    9.5221    7.8911    0.0000 C   0  0  1  0  0  0
    9.5221    6.9775    0.0000 C   0  0  1  0  0  0
   11.1047    6.9775    0.0000 C   0  0
   11.1047    7.8911    0.0000 C   0  0
   10.3135    8.3480    0.0000 C   0  0  2  0  0  0
    9.5221    8.5992    0.0000 C   0  0
    7.1484    7.1603    0.0000 C   0  0
   10.3135    9.0788    0.0000 C   0  0  2  0  0  0
    9.5694    9.2782    0.0000 C   0  0
   10.9465    9.4443    0.0000 C   0  0
   11.5794    9.0788    0.0000 C   0  0
   12.2124    9.4443    0.0000 C   0  0
   12.8453    9.0788    0.0000 C   0  0
   13.4784    9.4443    0.0000 C   0  0
   12.8453    8.4618    0.0000 C   0  0
    5.0000    5.2803    0.0000 O   0  0
    9.3241    5.1782    0.0000 O   0  0
   12.2110    9.9693    0.0000 O   0  0
   13.4798    8.6006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 24 30  1  0
 25 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030117

> <Synonyms>
LMST04030117

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030117

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28792

> <Molecular_Formula>
C27H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.35526

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3533    6.9718    0.0000 C   0  0
    5.5644    6.5162    0.0000 C   0  0
    5.5644    5.6052    0.0000 C   0  0  2  0  0  0
    6.3533    5.1496    0.0000 C   0  0
    7.1422    5.6052    0.0000 C   0  0  1  0  0  0
    7.9312    5.1496    0.0000 C   0  0
    8.7202    5.6052    0.0000 C   0  0
    8.7202    6.5162    0.0000 C   0  0  2  0  0  0
    7.9312    6.9718    0.0000 C   0  0  1  0  0  0
    7.1422    6.5162    0.0000 C   0  0  1  0  0  0
    7.9312    7.8827    0.0000 C   0  0
    8.7202    8.3383    0.0000 C   0  0
    9.5091    7.8827    0.0000 C   0  0  1  0  0  0
    9.5091    6.9718    0.0000 C   0  0  1  0  0  0
   11.0871    6.9718    0.0000 C   0  0
   11.0871    7.8827    0.0000 C   0  0
   10.2981    8.3383    0.0000 C   0  0  2  0  0  0
    9.5091    8.5888    0.0000 C   0  0
    7.1422    7.1541    0.0000 C   0  0
   10.2981    9.0671    0.0000 C   0  0  2  0  0  0
    9.5562    9.2658    0.0000 C   0  0
   10.9293    9.4315    0.0000 C   0  0
   11.5604    9.0671    0.0000 C   0  0
   12.1916    9.4315    0.0000 C   0  0
   12.8226    9.0671    0.0000 C   0  0
   13.4539    9.4315    0.0000 C   0  0
   12.8226    8.4518    0.0000 C   0  0
    5.0000    5.2795    0.0000 O   0  0
   12.1902    9.9550    0.0000 O   0  0
   13.4554    8.5902    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 24 29  1  0
 25 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030118

> <Synonyms>
LMST04030118

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030118

> <Canonical_Smiles>
C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28793

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3386    6.9504    0.0000 C   0  0
    5.5582    6.4997    0.0000 C   0  0
    5.5582    5.5987    0.0000 C   0  0  2  0  0  0
    6.3386    5.1480    0.0000 C   0  0
    7.1190    5.5987    0.0000 C   0  0  1  0  0  0
    7.8994    5.1480    0.0000 C   0  0
    8.6800    5.5987    0.0000 C   0  0
    8.6800    6.4997    0.0000 C   0  0  2  0  0  0
    7.8994    6.9504    0.0000 C   0  0  1  0  0  0
    7.1190    6.4997    0.0000 C   0  0  1  0  0  0
    7.8994    7.8515    0.0000 C   0  0
    8.6800    8.3022    0.0000 C   0  0
    9.4602    7.8515    0.0000 C   0  0  1  0  0  0
    9.4602    6.9504    0.0000 C   0  0  1  0  0  0
   11.0212    6.9504    0.0000 C   0  0
   11.0212    7.8515    0.0000 C   0  0
   10.2408    8.3022    0.0000 C   0  0  2  0  0  0
    9.4602    8.5500    0.0000 C   0  0
    7.1190    7.1307    0.0000 C   0  0
   10.2408    9.0230    0.0000 C   0  0  2  0  0  0
    9.5069    9.2196    0.0000 C   0  0
   10.8651    9.3835    0.0000 C   0  0
   11.4894    9.0230    0.0000 C   0  0
   12.1137    9.3835    0.0000 C   0  0
   12.7379    9.0230    0.0000 C   0  0
   13.3624    9.3835    0.0000 C   0  0
   12.7379    8.4144    0.0000 C   0  0
    5.0000    5.2764    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030119

> <Synonyms>
LMST04030119

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030119

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28794

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3386    6.9504    0.0000 C   0  0
    5.5582    6.4997    0.0000 C   0  0
    5.5582    5.5987    0.0000 C   0  0  2  0  0  0
    6.3386    5.1480    0.0000 C   0  0
    7.1190    5.5987    0.0000 C   0  0  1  0  0  0
    7.8994    5.1480    0.0000 C   0  0
    8.6800    5.5987    0.0000 C   0  0
    8.6800    6.4997    0.0000 C   0  0  2  0  0  0
    7.8994    6.9504    0.0000 C   0  0  1  0  0  0
    7.1190    6.4997    0.0000 C   0  0  1  0  0  0
    7.8994    7.8515    0.0000 C   0  0
    8.6800    8.3022    0.0000 C   0  0
    9.4602    7.8515    0.0000 C   0  0  1  0  0  0
    9.4602    6.9504    0.0000 C   0  0  1  0  0  0
   11.0212    6.9504    0.0000 C   0  0
   11.0212    7.8515    0.0000 C   0  0
   10.2408    8.3022    0.0000 C   0  0  2  0  0  0
    9.4602    8.5500    0.0000 C   0  0
    7.1190    7.1307    0.0000 C   0  0
   10.2408    9.0230    0.0000 C   0  0  2  0  0  0
    9.5069    9.2196    0.0000 C   0  0
   10.8651    9.3835    0.0000 C   0  0
   11.4894    9.0230    0.0000 C   0  0
   12.1137    9.3835    0.0000 C   0  0
   12.7379    9.0230    0.0000 C   0  0
   13.3624    9.3835    0.0000 C   0  0
   12.7379    8.4144    0.0000 C   0  0
    5.0000    5.2764    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030120

> <Synonyms>
LMST04030120

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030120

> <Canonical_Smiles>
C[C@H](CCCC(=C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28795

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3476    6.9635    0.0000 C   0  0
    5.5620    6.5098    0.0000 C   0  0
    5.5620    5.6027    0.0000 C   0  0  2  0  0  0
    6.3476    5.1490    0.0000 C   0  0
    7.1333    5.6027    0.0000 C   0  0  1  0  0  0
    7.9189    5.1490    0.0000 C   0  0
    8.7047    5.6027    0.0000 C   0  0
    8.7047    6.5098    0.0000 C   0  0  2  0  0  0
    7.9189    6.9635    0.0000 C   0  0  1  0  0  0
    7.1333    6.5098    0.0000 C   0  0  1  0  0  0
    7.9189    7.8706    0.0000 C   0  0
    8.7047    8.3243    0.0000 C   0  0
    9.4902    7.8706    0.0000 C   0  0  1  0  0  0
    9.4902    6.9635    0.0000 C   0  0  1  0  0  0
   11.0616    6.9635    0.0000 C   0  0
   11.0616    7.8706    0.0000 C   0  0
   10.2759    8.3243    0.0000 C   0  0  2  0  0  0
    9.4902    8.5738    0.0000 C   0  0
    7.1333    7.1450    0.0000 C   0  0
   10.2759    9.0500    0.0000 C   0  0  2  0  0  0
    9.5371    9.2480    0.0000 C   0  0
   10.9045    9.4129    0.0000 C   0  0
   11.5330    9.0500    0.0000 C   0  0
   12.1615    9.4129    0.0000 C   0  0
   12.7899    9.0500    0.0000 C   0  0
   13.4185    9.4129    0.0000 C   0  0
   12.7899    8.4374    0.0000 C   0  0
    5.0000    5.2783    0.0000 O   0  0
   13.9352    9.0702    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 26 29  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030121

> <Synonyms>
LMST04030121

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030121

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28796

> <Molecular_Formula>
C27H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.36543

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3354    6.7980    0.0000 C   0  0
    5.5569    6.3484    0.0000 C   0  0
    5.5569    5.4495    0.0000 C   0  0
    6.3354    5.0000    0.0000 C   0  0
    7.1138    5.4495    0.0000 C   0  0
    7.8923    5.0000    0.0000 C   0  0
    8.6709    5.4495    0.0000 C   0  0
    8.6709    6.3484    0.0000 C   0  0  2  0  0  0
    7.8923    6.7980    0.0000 C   0  0  1  0  0  0
    7.1138    6.3484    0.0000 C   0  0  1  0  0  0
    7.8923    7.6968    0.0000 C   0  0
    8.6709    8.1464    0.0000 C   0  0  1  0  0  0
    9.4493    7.6968    0.0000 C   0  0  1  0  0  0
    9.4493    6.7980    0.0000 C   0  0  1  0  0  0
   11.0064    6.7980    0.0000 C   0  0
   11.0064    7.6968    0.0000 C   0  0
   10.2279    8.1464    0.0000 C   0  0  2  0  0  0
    9.4493    8.3936    0.0000 C   0  0
    7.1138    6.9779    0.0000 C   0  0
   10.2279    8.8655    0.0000 C   0  0  2  0  0  0
    9.4958    9.0616    0.0000 C   0  0
   10.8507    9.2250    0.0000 C   0  0
   11.4734    8.8655    0.0000 C   0  0
   12.0962    9.2250    0.0000 C   0  0
   12.7189    8.8655    0.0000 C   0  0
   13.3418    9.2250    0.0000 C   0  0
   12.7189    8.2584    0.0000 C   0  0
    8.6709    8.8186    0.0000 O   0  0
    5.0000    5.1281    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 28  1  6
  3 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030124

> <Synonyms>
LMST04030124

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030124

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28797

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3451    6.9598    0.0000 C   0  0
    5.5609    6.5070    0.0000 C   0  0
    5.5609    5.6016    0.0000 C   0  0
    6.3451    5.1487    0.0000 C   0  0
    7.1293    5.6016    0.0000 C   0  0  1  0  0  0
    7.9135    5.1487    0.0000 C   0  0
    8.6978    5.6016    0.0000 C   0  0
    8.6978    6.5070    0.0000 C   0  0  2  0  0  0
    7.9135    6.9598    0.0000 C   0  0  1  0  0  0
    7.1293    6.5070    0.0000 C   0  0  1  0  0  0
    7.9135    7.8653    0.0000 C   0  0
    8.6978    8.3181    0.0000 C   0  0  1  0  0  0
    9.4818    7.8653    0.0000 C   0  0  1  0  0  0
    9.4818    6.9598    0.0000 C   0  0  1  0  0  0
   11.0503    6.9598    0.0000 C   0  0
   11.0503    7.8653    0.0000 C   0  0
   10.2661    8.3181    0.0000 C   0  0  2  0  0  0
    9.4818    8.5672    0.0000 C   0  0
    7.1293    7.1410    0.0000 C   0  0
   10.2661    9.0425    0.0000 C   0  0  2  0  0  0
    9.5287    9.2401    0.0000 C   0  0
   10.8935    9.4047    0.0000 C   0  0
   11.5208    9.0425    0.0000 C   0  0
   12.1482    9.4047    0.0000 C   0  0
   12.7754    9.0425    0.0000 C   0  0
   13.4029    9.4047    0.0000 C   0  0
   12.7754    8.4310    0.0000 C   0  0
    8.6978    8.9953    0.0000 O   0  0
    5.0000    5.2778    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
 12 28  1  6
  3 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030125

> <Synonyms>
LMST04030125

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030125

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28798

> <Molecular_Formula>
C27H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.34978

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3333    6.7952    0.0000 C   0  0
    5.5560    6.3463    0.0000 C   0  0
    5.5560    5.4488    0.0000 C   0  0
    6.3333    5.0000    0.0000 C   0  0
    7.1105    5.4488    0.0000 C   0  0
    7.8878    5.0000    0.0000 C   0  0
    8.6652    5.4488    0.0000 C   0  0  1  0  0  0
    8.6652    6.3463    0.0000 C   0  0  2  0  0  0
    7.8878    6.7952    0.0000 C   0  0  1  0  0  0
    7.1105    6.3463    0.0000 C   0  0  1  0  0  0
    7.8878    7.6926    0.0000 C   0  0
    8.6652    8.1415    0.0000 C   0  0
    9.4423    7.6926    0.0000 C   0  0  1  0  0  0
    9.4423    6.7952    0.0000 C   0  0  1  0  0  0
   10.9970    6.7952    0.0000 C   0  0
   10.9970    7.6926    0.0000 C   0  0
   10.2197    8.1415    0.0000 C   0  0  2  0  0  0
    9.4423    8.3883    0.0000 C   0  0
    7.1105    6.9748    0.0000 C   0  0
   10.2197    8.8595    0.0000 C   0  0  2  0  0  0
    9.4888    9.0553    0.0000 C   0  0
   10.8415    9.2184    0.0000 C   0  0
   11.4633    8.8595    0.0000 C   0  0
   12.0851    9.2184    0.0000 C   0  0
   12.7068    8.8595    0.0000 C   0  0
   13.3287    9.2184    0.0000 C   0  0
   12.7068    8.2533    0.0000 C   0  0
    9.2478    5.0276    0.0000 O   0  0
    5.0000    5.1279    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  1
  3 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030126

> <Synonyms>
LMST04030126

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030126

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28799

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3790    7.4557    0.0000 C   0  0
    5.5751    6.9914    0.0000 C   0  0
    5.5751    6.0632    0.0000 C   0  0  2  0  0  0
    6.3790    5.5989    0.0000 C   0  0
    7.1829    6.0632    0.0000 C   0  0  1  0  0  0
    7.9869    5.5989    0.0000 C   0  0  2  0  0  0
    8.7909    6.0632    0.0000 C   0  0  2  0  0  0
    8.7909    6.9914    0.0000 C   0  0  2  0  0  0
    7.9869    7.4557    0.0000 C   0  0  1  0  0  0
    7.1829    6.9914    0.0000 C   0  0  1  0  0  0
    7.9869    8.3839    0.0000 C   0  0
    8.7909    8.8482    0.0000 C   0  0  1  0  0  0
    9.5947    8.3839    0.0000 C   0  0  1  0  0  0
    9.5947    7.4557    0.0000 C   0  0  1  0  0  0
   11.2027    7.4557    0.0000 C   0  0
   11.2027    8.3839    0.0000 C   0  0
   10.3988    8.8482    0.0000 C   0  0  2  0  0  0
    9.5947    9.1035    0.0000 C   0  0
    7.1829    7.6414    0.0000 C   0  0
   10.3988    9.5908    0.0000 C   0  0  2  0  0  0
    9.6428    9.7933    0.0000 C   0  0
   11.0419    9.9621    0.0000 C   0  0
   11.6851    9.5908    0.0000 C   0  0
   12.3282    9.9621    0.0000 C   0  0
   12.9712    9.5908    0.0000 C   0  0
   13.6145    9.9621    0.0000 C   0  0
   12.9712    8.9638    0.0000 C   0  0
    5.0000    5.7312    0.0000 O   0  0
    7.9869    5.0000    0.0000 O   0  0
    9.3935    5.6275    0.0000 O   0  0
    8.7909    9.5424    0.0000 O   0  0
   13.6145   10.4955    0.0000 O   0  0
   14.1432    9.6114    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  6 29  1  6
  7 30  1  6
 12 31  1  6
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030128

> <Synonyms>
LMST04030128

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030128

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28800

> <Molecular_Formula>
C27H44O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.31379

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3698    6.9959    0.0000 C   0  0
    5.5713    6.5347    0.0000 C   0  0
    5.5713    5.6126    0.0000 C   0  0  2  0  0  0
    6.3698    5.1514    0.0000 C   0  0
    7.1684    5.6126    0.0000 C   0  0  2  0  0  0
    7.9670    5.1514    0.0000 C   0  0
    8.7657    5.6126    0.0000 C   0  0  2  0  0  0
    8.7657    6.5347    0.0000 C   0  0  2  0  0  0
    7.9670    6.9959    0.0000 C   0  0  1  0  0  0
    7.1684    6.5347    0.0000 C   0  0  1  0  0  0
    7.9670    7.9180    0.0000 C   0  0
    8.7657    8.3791    0.0000 C   0  0
    9.5642    7.9180    0.0000 C   0  0  1  0  0  0
    9.5642    6.9959    0.0000 C   0  0  1  0  0  0
   11.1615    6.9959    0.0000 C   0  0
   11.1615    7.9180    0.0000 C   0  0
   10.3629    8.3791    0.0000 C   0  0  2  0  0  0
    9.5642    8.6327    0.0000 C   0  0
    7.1684    7.1804    0.0000 C   0  0
   10.3629    9.1168    0.0000 C   0  0  2  0  0  0
    9.6119    9.3180    0.0000 C   0  0
   11.0018    9.4856    0.0000 C   0  0
   11.6407    9.1168    0.0000 C   0  0
   12.2795    9.4856    0.0000 C   0  0
   12.9183    9.1168    0.0000 C   0  0
   13.5573    9.4856    0.0000 C   0  0
   12.9183    8.4940    0.0000 C   0  0
    5.0000    5.2829    0.0000 O   0  0
    9.3644    5.1798    0.0000 O   0  0
    8.7657    9.0687    0.0000 O   0  0
   13.5573   10.0155    0.0000 O   0  0
   14.0825    9.1373    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  2  0
 26 31  2  0
 26 32  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030129

> <Synonyms>
LMST04030129

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030129

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

> <MMDid>
28801

> <Molecular_Formula>
C27H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.318875

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  2  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030130

> <Synonyms>
LMST04030130

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030130

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28802

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  1  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  2  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
  7 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030131

> <Synonyms>
LMST04030131

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030131

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28803

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  2  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  2  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  2  0
  7 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030132

> <Synonyms>
LMST04030132

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030132

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28804

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  2  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  2  0
  7 29  2  0
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030133

> <Synonyms>
LMST04030133

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030133

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CCC(=O)C[C@@H]4CC3=O

> <MMDid>
28805

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3493    6.9659    0.0000 C   0  0
    5.5627    6.5117    0.0000 C   0  0
    5.5627    5.6034    0.0000 C   0  0  2  0  0  0
    6.3493    5.1492    0.0000 C   0  0
    7.1359    5.6034    0.0000 C   0  0  2  0  0  0
    7.9225    5.1492    0.0000 C   0  0
    8.7093    5.6034    0.0000 C   0  0  2  0  0  0
    8.7093    6.5117    0.0000 C   0  0  2  0  0  0
    7.9225    6.9659    0.0000 C   0  0  1  0  0  0
    7.1359    6.5117    0.0000 C   0  0  1  0  0  0
    7.9225    7.8742    0.0000 C   0  0
    8.7093    8.3285    0.0000 C   0  0  1  0  0  0
    9.4958    7.8742    0.0000 C   0  0  1  0  0  0
    9.4958    6.9659    0.0000 C   0  0  1  0  0  0
   11.0691    6.9659    0.0000 C   0  0
   11.0691    7.8742    0.0000 C   0  0
   10.2825    8.3285    0.0000 C   0  0  2  0  0  0
    9.4958    8.5783    0.0000 C   0  0
    7.1359    7.1477    0.0000 C   0  0
   10.2825    9.0551    0.0000 C   0  0  2  0  0  0
    9.5428    9.2532    0.0000 C   0  0
   10.9118    9.4184    0.0000 C   0  0
   11.5411    9.0551    0.0000 C   0  0
   12.1704    9.4184    0.0000 C   0  0
   12.7996    9.0551    0.0000 C   0  0
   13.4290    9.4184    0.0000 C   0  0
   12.7996    8.4416    0.0000 C   0  0
    5.0000    5.2786    0.0000 O   0  0
    9.2989    5.1771    0.0000 O   0  0
    8.7093    9.0077    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030134

> <Synonyms>
LMST04030134

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030134

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28806

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3493    6.9659    0.0000 C   0  0
    5.5627    6.5117    0.0000 C   0  0
    5.5627    5.6034    0.0000 C   0  0
    6.3493    5.1492    0.0000 C   0  0
    7.1359    5.6034    0.0000 C   0  0  2  0  0  0
    7.9225    5.1492    0.0000 C   0  0
    8.7093    5.6034    0.0000 C   0  0  2  0  0  0
    8.7093    6.5117    0.0000 C   0  0  2  0  0  0
    7.9225    6.9659    0.0000 C   0  0  1  0  0  0
    7.1359    6.5117    0.0000 C   0  0  1  0  0  0
    7.9225    7.8742    0.0000 C   0  0
    8.7093    8.3285    0.0000 C   0  0  1  0  0  0
    9.4958    7.8742    0.0000 C   0  0  1  0  0  0
    9.4958    6.9659    0.0000 C   0  0  1  0  0  0
   11.0691    6.9659    0.0000 C   0  0
   11.0691    7.8742    0.0000 C   0  0
   10.2825    8.3285    0.0000 C   0  0  2  0  0  0
    9.4958    8.5783    0.0000 C   0  0
    7.1359    7.1477    0.0000 C   0  0
   10.2825    9.0551    0.0000 C   0  0  2  0  0  0
    9.5428    9.2532    0.0000 C   0  0
   10.9118    9.4184    0.0000 C   0  0
   11.5411    9.0551    0.0000 C   0  0
   12.1704    9.4184    0.0000 C   0  0
   12.7996    9.0551    0.0000 C   0  0
   13.4290    9.4184    0.0000 C   0  0
   12.7996    8.4416    0.0000 C   0  0
    9.2989    5.1771    0.0000 O   0  0
    8.7093    9.0077    0.0000 O   0  0
    5.0000    5.2786    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  7 28  1  6
 12 29  1  6
  3 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030135

> <Synonyms>
LMST04030135

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030135

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28807

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3493    6.9659    0.0000 C   0  0
    5.5627    6.5117    0.0000 C   0  0
    5.5627    5.6034    0.0000 C   0  0  2  0  0  0
    6.3493    5.1492    0.0000 C   0  0
    7.1359    5.6034    0.0000 C   0  0  1  0  0  0
    7.9225    5.1492    0.0000 C   0  0
    8.7093    5.6034    0.0000 C   0  0
    8.7093    6.5117    0.0000 C   0  0  2  0  0  0
    7.9225    6.9659    0.0000 C   0  0  1  0  0  0
    7.1359    6.5117    0.0000 C   0  0  1  0  0  0
    7.9225    7.8742    0.0000 C   0  0
    8.7093    8.3285    0.0000 C   0  0  1  0  0  0
    9.4958    7.8742    0.0000 C   0  0  1  0  0  0
    9.4958    6.9659    0.0000 C   0  0  1  0  0  0
   11.0691    6.9659    0.0000 C   0  0
   11.0691    7.8742    0.0000 C   0  0
   10.2825    8.3285    0.0000 C   0  0  2  0  0  0
    9.4958    8.5783    0.0000 C   0  0
    7.1359    7.1477    0.0000 C   0  0
   10.2825    9.0551    0.0000 C   0  0  2  0  0  0
    9.5428    9.2532    0.0000 C   0  0
   10.9118    9.4184    0.0000 C   0  0
   11.5411    9.0551    0.0000 C   0  0
   12.1704    9.4184    0.0000 C   0  0
   12.7996    9.0551    0.0000 C   0  0
   13.4290    9.4184    0.0000 C   0  0
   12.7996    8.4416    0.0000 C   0  0
    5.0000    5.2786    0.0000 O   0  0
    8.7093    9.0077    0.0000 O   0  0
    9.2989    5.1771    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
  7 30  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030136

> <Synonyms>
LMST04030136

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030136

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O

> <MMDid>
28808

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3398    6.8040    0.0000 C   0  0
    5.5587    6.3530    0.0000 C   0  0
    5.5587    5.4511    0.0000 C   0  0  2  0  0  0
    6.3398    5.0000    0.0000 C   0  0
    7.1209    5.4511    0.0000 C   0  0
    7.9020    5.0000    0.0000 C   0  0
    8.6832    5.4511    0.0000 C   0  0  2  0  0  0
    8.6832    6.3530    0.0000 C   0  0  2  0  0  0
    7.9020    6.8040    0.0000 C   0  0  1  0  0  0
    7.1209    6.3530    0.0000 C   0  0  1  0  0  0
    7.9020    7.7059    0.0000 C   0  0
    8.6832    8.1570    0.0000 C   0  0  1  0  0  0
    9.4642    7.7059    0.0000 C   0  0  1  0  0  0
    9.4642    6.8040    0.0000 C   0  0  1  0  0  0
   11.0265    6.8040    0.0000 C   0  0
   11.0265    7.7059    0.0000 C   0  0
   10.2454    8.1570    0.0000 C   0  0  2  0  0  0
    9.4642    8.4050    0.0000 C   0  0
    7.1209    6.9845    0.0000 C   0  0
   10.2454    8.8785    0.0000 C   0  0  2  0  0  0
    9.5109    9.0753    0.0000 C   0  0
   10.8703    9.2392    0.0000 C   0  0
   11.4952    8.8785    0.0000 C   0  0
   12.1201    9.2392    0.0000 C   0  0
   12.7448    8.8785    0.0000 C   0  0
   13.3698    9.2392    0.0000 C   0  0
   12.7448    8.2693    0.0000 C   0  0
    5.0000    5.1286    0.0000 O   0  0
    9.2688    5.0278    0.0000 O   0  0
    8.6832    8.8315    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030137

> <Synonyms>
LMST04030137

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030137

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28809

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3642    6.9877    0.0000 C   0  0
    5.5689    6.5284    0.0000 C   0  0
    5.5689    5.6101    0.0000 C   0  0  2  0  0  0
    6.3642    5.1508    0.0000 C   0  0
    7.1596    5.6101    0.0000 C   0  0  1  0  0  0
    7.9549    5.1508    0.0000 C   0  0
    8.7504    5.6101    0.0000 C   0  0  1  0  0  0
    8.7504    6.5284    0.0000 C   0  0  2  0  0  0
    7.9549    6.9877    0.0000 C   0  0  1  0  0  0
    7.1596    6.5284    0.0000 C   0  0  1  0  0  0
    7.9549    7.9060    0.0000 C   0  0
    8.7504    8.3653    0.0000 C   0  0
    9.5456    7.9060    0.0000 C   0  0  1  0  0  0
    9.5456    6.9877    0.0000 C   0  0  1  0  0  0
   11.1363    6.9877    0.0000 C   0  0
   11.1363    7.9060    0.0000 C   0  0
   10.3410    8.3653    0.0000 C   0  0  2  0  0  0
    9.5456    8.6179    0.0000 C   0  0
    7.1596    7.1715    0.0000 C   0  0
   10.3410    9.1000    0.0000 C   0  0  2  0  0  0
    9.5931    9.3003    0.0000 C   0  0
   10.9773    9.4673    0.0000 C   0  0
   11.6135    9.1000    0.0000 C   0  0
   12.2498    9.4673    0.0000 C   0  0
   12.8860    9.1000    0.0000 C   0  0
   13.5223    9.4673    0.0000 C   0  0
   12.8860    8.4797    0.0000 C   0  0
    5.0000    5.2817    0.0000 O   0  0
    9.3465    5.1791    0.0000 O   0  0
   13.5223    9.9951    0.0000 O   0  0
   14.0454    9.1204    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  1
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030142

> <Synonyms>
LMST04030142

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030142

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28810

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3663    6.9907    0.0000 C   0  0
    5.5698    6.5307    0.0000 C   0  0
    5.5698    5.6110    0.0000 C   0  0  2  0  0  0
    6.3663    5.1511    0.0000 C   0  0
    7.1628    5.6110    0.0000 C   0  0  1  0  0  0
    7.9593    5.1511    0.0000 C   0  0
    8.7559    5.6110    0.0000 C   0  0
    8.7559    6.5307    0.0000 C   0  0  2  0  0  0
    7.9593    6.9907    0.0000 C   0  0  1  0  0  0
    7.1628    6.5307    0.0000 C   0  0  1  0  0  0
    7.9593    7.9104    0.0000 C   0  0
    8.7559    8.3703    0.0000 C   0  0  1  0  0  0
    9.5523    7.9104    0.0000 C   0  0  1  0  0  0
    9.5523    6.9907    0.0000 C   0  0  1  0  0  0
   11.1454    6.9907    0.0000 C   0  0
   11.1454    7.9104    0.0000 C   0  0
   10.3489    8.3703    0.0000 C   0  0  2  0  0  0
    9.5523    8.6233    0.0000 C   0  0
    7.1628    7.1747    0.0000 C   0  0
   10.3489    9.1061    0.0000 C   0  0  2  0  0  0
    9.5999    9.3067    0.0000 C   0  0
   10.9861    9.4739    0.0000 C   0  0
   11.6233    9.1061    0.0000 C   0  0
   12.2606    9.4739    0.0000 C   0  0
   12.8977    9.1061    0.0000 C   0  0
   13.5350    9.4739    0.0000 C   0  0
   12.8977    8.4849    0.0000 C   0  0
    5.0000    5.2822    0.0000 O   0  0
    8.7559    9.0581    0.0000 O   0  0
   13.5350   10.0025    0.0000 O   0  0
   14.0588    9.1265    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 12 29  1  6
 26 30  2  0
 26 31  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030143

> <Synonyms>
LMST04030143

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030143

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28811

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3605    6.9822    0.0000 C   0  0
    5.5673    6.5242    0.0000 C   0  0
    5.5673    5.6084    0.0000 C   0  0  2  0  0  0
    6.3605    5.1504    0.0000 C   0  0
    7.1536    5.6084    0.0000 C   0  0  1  0  0  0
    7.9467    5.1504    0.0000 C   0  0
    8.7400    5.6084    0.0000 C   0  0
    8.7400    6.5242    0.0000 C   0  0  2  0  0  0
    7.9467    6.9822    0.0000 C   0  0  1  0  0  0
    7.1536    6.5242    0.0000 C   0  0  1  0  0  0
    7.9467    7.8980    0.0000 C   0  0
    8.7400    8.3560    0.0000 C   0  0
    9.5330    7.8980    0.0000 C   0  0  1  0  0  0
    9.5330    6.9822    0.0000 C   0  0  1  0  0  0
   11.1194    6.9822    0.0000 C   0  0
   11.1194    7.8980    0.0000 C   0  0
   10.3262    8.3560    0.0000 C   0  0  2  0  0  0
    9.5330    8.6079    0.0000 C   0  0
    7.1536    7.1655    0.0000 C   0  0
   10.3262    9.0886    0.0000 C   0  0  2  0  0  0
    9.5804    9.2884    0.0000 C   0  0
   10.9607    9.4549    0.0000 C   0  0
   11.5952    9.0886    0.0000 C   0  0
   12.2297    9.4549    0.0000 C   0  0
   12.8641    9.0886    0.0000 C   0  0
   13.4987    9.4549    0.0000 C   0  0
   12.8641    8.4701    0.0000 C   0  0
    5.0000    5.2810    0.0000 O   0  0
   13.4987    9.9812    0.0000 O   0  0
   14.0203    9.1089    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
 26 29  2  0
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030145

> <Synonyms>
LMST04030145

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030145

> <Canonical_Smiles>
C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28812

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3518    6.9695    0.0000 C   0  0
    5.5637    6.5144    0.0000 C   0  0
    5.5637    5.6045    0.0000 C   0  0  2  0  0  0
    6.3518    5.1494    0.0000 C   0  0
    7.1398    5.6045    0.0000 C   0  0  2  0  0  0
    7.9279    5.1494    0.0000 C   0  0
    8.7160    5.6045    0.0000 C   0  0  2  0  0  0
    8.7160    6.5144    0.0000 C   0  0  2  0  0  0
    7.9279    6.9695    0.0000 C   0  0  1  0  0  0
    7.1398    6.5144    0.0000 C   0  0  1  0  0  0
    7.9279    7.8794    0.0000 C   0  0
    8.7160    8.3345    0.0000 C   0  0
    9.5040    7.8794    0.0000 C   0  0  1  0  0  0
    9.5040    6.9695    0.0000 C   0  0  1  0  0  0
   11.0802    6.9695    0.0000 C   0  0
   11.0802    7.8794    0.0000 C   0  0
   10.2921    8.3345    0.0000 C   0  0  2  0  0  0
    9.5040    8.5848    0.0000 C   0  0
    7.1398    7.1516    0.0000 C   0  0
   10.2921    9.0625    0.0000 C   0  0  2  0  0  0
    9.5511    9.2610    0.0000 C   0  0
   10.9226    9.4264    0.0000 C   0  0
   11.5530    9.0625    0.0000 C   0  0
   12.1834    9.4264    0.0000 C   0  0
   12.8138    9.0625    0.0000 C   0  0
   13.4443    9.4264    0.0000 C   0  0
   12.8138    8.4479    0.0000 C   0  0
    5.0000    5.2792    0.0000 O   0  0
    9.3068    5.1775    0.0000 O   0  0
   13.9626    9.0826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 26 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030146

> <Synonyms>
LMST04030146

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030146

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28813

> <Molecular_Formula>
C27H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.360345

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    8.3789    6.3004    0.0000 C   0  0
    8.3743    7.9631    0.0000 C   0  0
    7.6546    7.5434    0.0000 C   0  0
    7.6619    6.7125    0.0000 C   0  0
    9.1018    7.5517    0.0000 C   0  0  1  0  0  0
    9.0990    6.7200    0.0000 C   0  0
   10.5385    6.7150    0.0000 C   0  0
   10.5415    7.5467    0.0000 C   0  0
    9.8231    7.9676    0.0000 C   0  0  2  0  0  0
    9.0756    8.4372    0.0000 C   0  0
    9.8142    8.7762    0.0000 C   0  0  1  0  0  0
   10.5304    9.1827    0.0000 C   0  0
   11.2319    8.7745    0.0000 C   0  0
   11.9363    9.1777    0.0000 C   0  0
   12.6379    8.7696    0.0000 C   0  0
   13.3422    9.1729    0.0000 C   0  0
   12.6379    7.9487    0.0000 C   0  0
    6.9465    6.3004    0.0000 C   0  0  2  0  0  0
    6.9465    5.4734    0.0000 C   0  0
    7.6619    5.0613    0.0000 C   0  0
    8.3789    5.4734    0.0000 C   0  0  1  0  0  0
    6.2355    6.7109    0.0000 C   0  0
    5.5247    6.3004    0.0000 C   0  0
    5.5247    5.4796    0.0000 C   0  0
    6.2355    5.0693    0.0000 C   0  0
    6.9465    7.1212    0.0000 C   0  0
    9.1805    9.1748    0.0000 C   0  0
    8.8524    5.0000    0.0000 O   0  0
    5.0000    5.1767    0.0000 O   0  0
   13.3422    9.8643    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  2  0
 18 26  1  1
 11 27  1  6
 21 28  1  6
 24 29  2  0
 16 30  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030147

> <Synonyms>
LMST04030147

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030147

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)[C@H]1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
28814

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3446    6.8781    0.0000 C   0  0
    5.5608    6.4255    0.0000 C   0  0
    5.5608    5.5204    0.0000 C   0  0  1  0  0  0
    6.3446    5.0677    0.0000 C   0  0
    7.1284    5.5204    0.0000 C   0  0
    7.9123    5.0677    0.0000 C   0  0
    8.6962    5.5204    0.0000 C   0  0  2  0  0  0
    8.6962    6.4255    0.0000 C   0  0
    7.9123    6.8781    0.0000 C   0  0
    7.1284    6.4255    0.0000 C   0  0  1  0  0  0
    7.9123    7.7831    0.0000 C   0  0
    8.6962    8.2358    0.0000 C   0  0
    9.4800    7.7831    0.0000 C   0  0  1  0  0  0
    9.4800    6.8781    0.0000 C   0  0
   11.0478    6.8781    0.0000 C   0  0
   11.0478    7.7831    0.0000 C   0  0
   10.2640    8.2358    0.0000 C   0  0  2  0  0  0
    9.4800    8.4847    0.0000 C   0  0
    7.1284    7.0592    0.0000 C   0  0
   10.2640    8.9599    0.0000 C   0  0  2  0  0  0
    9.5269    9.1573    0.0000 C   0  0
   10.8910    9.3219    0.0000 C   0  0
   11.5181    8.9599    0.0000 C   0  0
   12.1452    9.3219    0.0000 C   0  0
   12.7722    8.9599    0.0000 C   0  0
   13.3993    9.3219    0.0000 C   0  0
   12.7722    8.3486    0.0000 C   0  0
    5.0000    5.1967    0.0000 O   0  0
   13.3993    9.8421    0.0000 O   0  0
   13.9149    8.9800    0.0000 O   0  0
    9.2167    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 26 29  2  0
 26 30  1  0
  7 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030148

> <Synonyms>
LMST04030148

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030148

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
28815

> <Molecular_Formula>
C27H44O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.32396

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    6.3445    6.8781    0.0000 C   0  0
    5.5608    6.4255    0.0000 C   0  0
    5.5608    5.5204    0.0000 C   0  0
    6.3445    5.0677    0.0000 C   0  0
    7.1284    5.5204    0.0000 C   0  0
    7.9123    5.0677    0.0000 C   0  0
    8.6962    5.5204    0.0000 C   0  0  2  0  0  0
    8.6962    6.4255    0.0000 C   0  0
    7.9123    6.8781    0.0000 C   0  0
    7.1284    6.4255    0.0000 C   0  0  1  0  0  0
    7.9123    7.7831    0.0000 C   0  0
    8.6962    8.2358    0.0000 C   0  0
    9.4800    7.7831    0.0000 C   0  0  1  0  0  0
    9.4800    6.8781    0.0000 C   0  0
   11.0478    6.8781    0.0000 C   0  0
   11.0478    7.7831    0.0000 C   0  0
   10.2640    8.2358    0.0000 C   0  0  2  0  0  0
    9.4800    8.4847    0.0000 C   0  0
    7.1284    7.0591    0.0000 C   0  0
   10.2640    8.9598    0.0000 C   0  0  2  0  0  0
    9.5268    9.1573    0.0000 C   0  0
   10.8910    9.3219    0.0000 C   0  0
   11.5181    8.9598    0.0000 C   0  0
   12.1451    9.3219    0.0000 C   0  0
   12.7722    8.9598    0.0000 C   0  0
   13.3993    9.3219    0.0000 C   0  0
   12.7722    8.3486    0.0000 C   0  0
    5.0000    5.1967    0.0000 O   0  0
   13.3993    9.8420    0.0000 O   0  0
   13.9149    8.9800    0.0000 O   0  0
    9.2166    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  2  0
 26 29  2  0
 26 30  1  0
  7 31  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030149

> <Synonyms>
LMST04030149

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030149

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
28816

> <Molecular_Formula>
C27H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.30831

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    6.3484    6.8835    0.0000 C   0  0
    5.5624    6.4296    0.0000 C   0  0
    5.5624    5.5219    0.0000 C   0  0
    6.3484    5.0679    0.0000 C   0  0
    7.1345    5.5219    0.0000 C   0  0
    7.9207    5.0679    0.0000 C   0  0
    8.7069    5.5219    0.0000 C   0  0  2  0  0  0
    8.7069    6.4296    0.0000 C   0  0
    7.9207    6.8835    0.0000 C   0  0
    7.1345    6.4296    0.0000 C   0  0  1  0  0  0
    7.9207    7.7912    0.0000 C   0  0
    8.7069    8.2452    0.0000 C   0  0  1  0  0  0
    9.4929    7.7912    0.0000 C   0  0  1  0  0  0
    9.4929    6.8835    0.0000 C   0  0
   11.0653    6.8835    0.0000 C   0  0
   11.0653    7.7912    0.0000 C   0  0
   10.2791    8.2452    0.0000 C   0  0  2  0  0  0
    9.4929    8.4948    0.0000 C   0  0
    7.1345    7.0651    0.0000 C   0  0
   10.2791    8.9713    0.0000 C   0  0  2  0  0  0
    9.5400    9.1693    0.0000 C   0  0
   10.9080    9.3344    0.0000 C   0  0
   11.5369    8.9713    0.0000 C   0  0
   12.1658    9.3344    0.0000 C   0  0
   12.7946    8.9713    0.0000 C   0  0
   13.4236    9.3344    0.0000 C   0  0
   12.7946    8.3583    0.0000 C   0  0
    5.0000    5.1973    0.0000 O   0  0
   13.4236    9.8561    0.0000 O   0  0
   13.9406    8.9915    0.0000 O   0  0
    9.2289    5.0000    0.0000 O   0  0
    8.7069    8.9844    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  2  0
 26 29  2  0
 26 30  1  0
  7 31  1  6
 12 32  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04030150

> <Synonyms>
LMST04030150

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04030150

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)O)[C@H]1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <MMDid>
28817

> <Molecular_Formula>
C27H42O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.303225

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    6.3509    6.9684    0.0000 C   0  0
    5.5633    6.5137    0.0000 C   0  0
    5.5633    5.6042    0.0000 C   0  0  2  0  0  0
    6.3509    5.1494    0.0000 C   0  0
    7.1385    5.6042    0.0000 C   0  0  1  0  0  0
    7.9263    5.1494    0.0000 C   0  0
    8.7140    5.6042    0.0000 C   0  0  2  0  0  0
    8.7140    6.5137    0.0000 C   0  0  2  0  0  0
    7.9263    6.9684    0.0000 C   0  0  1  0  0  0
    7.1385    6.5137    0.0000 C   0  0  1  0  0  0
    7.9263    7.8779    0.0000 C   0  0
    8.7140    8.3327    0.0000 C   0  0  1  0  0  0
    9.5015    7.8779    0.0000 C   0  0  1  0  0  0
    9.5015    6.9684    0.0000 C   0  0  1  0  0  0
   11.0770    6.9684    0.0000 C   0  0
   11.0770    7.8779    0.0000 C   0  0
   10.2894    8.3327    0.0000 C   0  0  2  0  0  0
    9.5015    8.5830    0.0000 C   0  0
    7.1385    7.1504    0.0000 C   0  0
   10.2894    9.0603    0.0000 C   0  0  2  0  0  0
    9.5487    9.2586    0.0000 C   0  0
   10.9193    9.4240    0.0000 C   0  0
   11.5495    9.0603    0.0000 C   0  0
   13.4398    9.4240    0.0000 C   0  0
    5.0000    5.2790    0.0000 O   0  0
    9.3044    5.1774    0.0000 O   0  0
    8.7140    9.0129    0.0000 O   0  0
   13.4398    9.9466    0.0000 O   0  0
   13.9579    9.0805    0.0000 O   0  0
   11.5365   10.0671    0.0000 C   0  0
   12.1795    9.4240    0.0000 C   0  0
   12.8227   10.0671    0.0000 O   0  0
   12.8097    9.0603    0.0000 C   0  0
   12.8097    8.1509    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 31  1  0
 31 33  1  0
 33 24  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 25  1  6
  7 26  1  6
 12 27  1  6
 24 28  2  0
 24 29  1  0
 31 30  1  0
 31 32  1  0
 33 34  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04040001

> <Synonyms>
LMST04040001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04040001

> <Canonical_Smiles>
C[C@H](CCC(C)(O)C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28818

> <Molecular_Formula>
C28H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.34509

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3816    7.0130    0.0000 C   0  0
    5.5762    6.5479    0.0000 C   0  0
    5.5762    5.6179    0.0000 C   0  0  2  0  0  0
    6.3816    5.1527    0.0000 C   0  0
    7.1871    5.6179    0.0000 C   0  0  1  0  0  0
    7.9925    5.1527    0.0000 C   0  0
    8.7981    5.6179    0.0000 C   0  0  2  0  0  0
    8.7981    6.5479    0.0000 C   0  0  2  0  0  0
    7.9925    7.0130    0.0000 C   0  0  1  0  0  0
    7.1871    6.5479    0.0000 C   0  0  1  0  0  0
    7.9925    7.9430    0.0000 C   0  0
    8.7981    8.4082    0.0000 C   0  0  1  0  0  0
    9.6034    7.9430    0.0000 C   0  0  1  0  0  0
    9.6034    7.0130    0.0000 C   0  0  1  0  0  0
   11.2144    7.0130    0.0000 C   0  0
   11.2144    7.9430    0.0000 C   0  0
   10.4090    8.4082    0.0000 C   0  0  2  0  0  0
    9.6034    8.6639    0.0000 C   0  0
    7.1871    7.1991    0.0000 C   0  0
   10.4090    9.1522    0.0000 C   0  0  2  0  0  0
    9.6516    9.3551    0.0000 C   0  0
   11.0533    9.5242    0.0000 C   0  0
   11.6977    9.1522    0.0000 C   0  0
   12.3421    9.5242    0.0000 C   0  0
   12.9863    9.1522    0.0000 C   0  0
   13.6308    9.5242    0.0000 C   0  0
   12.9863    8.5240    0.0000 C   0  0
    5.0000    5.2853    0.0000 O   0  0
    9.4019    5.1814    0.0000 O   0  0
    8.7981    9.1037    0.0000 O   0  0
   12.3406   10.0586    0.0000 C   0  0
   13.6308   10.0586    0.0000 O   0  0
   14.1605    9.1728    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04040002

> <Synonyms>
LMST04040002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04040002

> <Canonical_Smiles>
CC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C(=O)O

> <MMDid>
28819

> <Molecular_Formula>
C28H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.350175

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    6.3816    7.0130    0.0000 C   0  0
    5.5762    6.5479    0.0000 C   0  0
    5.5762    5.6179    0.0000 C   0  0  2  0  0  0
    6.3816    5.1527    0.0000 C   0  0
    7.1871    5.6179    0.0000 C   0  0  1  0  0  0
    7.9925    5.1527    0.0000 C   0  0
    8.7981    5.6179    0.0000 C   0  0  2  0  0  0
    8.7981    6.5479    0.0000 C   0  0  2  0  0  0
    7.9925    7.0130    0.0000 C   0  0  1  0  0  0
    7.1871    6.5479    0.0000 C   0  0  1  0  0  0
    7.9925    7.9430    0.0000 C   0  0
    8.7981    8.4082    0.0000 C   0  0  1  0  0  0
    9.6034    7.9430    0.0000 C   0  0  1  0  0  0
    9.6034    7.0130    0.0000 C   0  0  1  0  0  0
   11.2144    7.0130    0.0000 C   0  0
   11.2144    7.9430    0.0000 C   0  0
   10.4090    8.4082    0.0000 C   0  0  2  0  0  0
    9.6034    8.6639    0.0000 C   0  0
    7.1871    7.1991    0.0000 C   0  0
   10.4090    9.1522    0.0000 C   0  0  2  0  0  0
    9.6516    9.3551    0.0000 C   0  0
   11.0533    9.5242    0.0000 C   0  0
   11.6977    9.1522    0.0000 C   0  0
   12.3421    9.5242    0.0000 C   0  0
   12.9863    9.1522    0.0000 C   0  0
   13.6308    9.5242    0.0000 C   0  0
   12.9863    8.5240    0.0000 C   0  0
    5.0000    5.2853    0.0000 O   0  0
    9.4019    5.1814    0.0000 O   0  0
    8.7981    9.1037    0.0000 O   0  0
   12.3406   10.0586    0.0000 C   0  0
   13.6308   10.0586    0.0000 O   0  0
   14.1605    9.1728    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  6
  7 29  1  6
 12 30  1  6
 24 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04040005

> <Synonyms>
LMST04040005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04040005

> <Canonical_Smiles>
C[C@H](C\C=C(/C)\C(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28820

> <Molecular_Formula>
C28H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.334525

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.3468    6.9623    0.0000 C   0  0
    5.5616    6.5089    0.0000 C   0  0
    5.5616    5.6023    0.0000 C   0  0  2  0  0  0
    6.3468    5.1489    0.0000 C   0  0
    7.1320    5.6023    0.0000 C   0  0  1  0  0  0
    7.9171    5.1489    0.0000 C   0  0
    8.7024    5.6023    0.0000 C   0  0  2  0  0  0
    8.7024    6.5089    0.0000 C   0  0  2  0  0  0
    7.9171    6.9623    0.0000 C   0  0  1  0  0  0
    7.1320    6.5089    0.0000 C   0  0  1  0  0  0
    7.9171    7.8689    0.0000 C   0  0
    8.7024    8.3223    0.0000 C   0  0  1  0  0  0
    9.4874    7.8689    0.0000 C   0  0  1  0  0  0
    9.4874    6.9623    0.0000 C   0  0  1  0  0  0
   11.0579    6.9623    0.0000 C   0  0
   11.0579    7.8689    0.0000 C   0  0
   10.2727    8.3223    0.0000 C   0  0  2  0  0  0
    9.4874    8.5716    0.0000 C   0  0
    7.1320    7.1437    0.0000 C   0  0
   10.2727    9.0476    0.0000 C   0  0  2  0  0  0
    9.5344    9.2454    0.0000 C   0  0
   10.9008    9.4102    0.0000 C   0  0
   11.5290    9.0476    0.0000 C   0  0
    5.0000    5.2781    0.0000 O   0  0
    9.2910    5.1768    0.0000 O   0  0
    8.7024    9.0003    0.0000 O   0  0
   10.9008    9.9957    0.0000 O   0  0
   11.5275    8.4353    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 12 26  1  6
 22 27  1  0
 23 28  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060001

> <Synonyms>
LMST04060001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060001

> <Canonical_Smiles>
C[C@H](C(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28821

> <Molecular_Formula>
C23H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.287575

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3480    6.9640    0.0000 C   0  0
    5.5622    6.5103    0.0000 C   0  0
    5.5622    5.6028    0.0000 C   0  0  2  0  0  0
    6.3480    5.1490    0.0000 C   0  0
    7.1339    5.6028    0.0000 C   0  0  1  0  0  0
    7.9198    5.1490    0.0000 C   0  0
    8.7058    5.6028    0.0000 C   0  0  2  0  0  0
    8.7058    6.5103    0.0000 C   0  0  2  0  0  0
    7.9198    6.9640    0.0000 C   0  0  1  0  0  0
    7.1339    6.5103    0.0000 C   0  0  1  0  0  0
    7.9198    7.8714    0.0000 C   0  0
    8.7058    8.3253    0.0000 C   0  0  1  0  0  0
    9.4914    7.8714    0.0000 C   0  0  1  0  0  0
    9.4914    6.9640    0.0000 C   0  0  1  0  0  0
   11.0634    6.9640    0.0000 C   0  0
   11.0634    7.8714    0.0000 C   0  0
   10.2774    8.3253    0.0000 C   0  0  2  0  0  0
    9.4914    8.5749    0.0000 C   0  0
    7.1339    7.1457    0.0000 C   0  0
   10.2774    9.0513    0.0000 C   0  0  2  0  0  0
    9.5385    9.2492    0.0000 C   0  0
   10.9061    9.4142    0.0000 C   0  0
   11.5349    9.0513    0.0000 C   0  0
    5.0000    5.2784    0.0000 O   0  0
    9.2948    5.1770    0.0000 O   0  0
    8.7058    9.0039    0.0000 O   0  0
   11.5349    8.5020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 12 26  1  6
 23 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060002

> <Synonyms>
LMST04060002

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060002

> <Canonical_Smiles>
C[C@H](CC=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28822

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3360    6.9466    0.0000 C   0  0
    5.5572    6.4968    0.0000 C   0  0
    5.5572    5.5975    0.0000 C   0  0  2  0  0  0
    6.3360    5.1477    0.0000 C   0  0
    7.1149    5.5975    0.0000 C   0  0  1  0  0  0
    7.8938    5.1477    0.0000 C   0  0
    8.6728    5.5975    0.0000 C   0  0  2  0  0  0
    8.6728    6.4968    0.0000 C   0  0  2  0  0  0
    7.8938    6.9466    0.0000 C   0  0  1  0  0  0
    7.1149    6.4968    0.0000 C   0  0  1  0  0  0
    7.8938    7.8459    0.0000 C   0  0
    8.6728    8.2957    0.0000 C   0  0  1  0  0  0
    9.4515    7.8459    0.0000 C   0  0  1  0  0  0
    9.4515    6.9466    0.0000 C   0  0  1  0  0  0
   11.0094    6.9466    0.0000 C   0  0
   11.0094    7.8459    0.0000 C   0  0
   10.2305    8.2957    0.0000 C   0  0  2  0  0  0
    9.4515    8.5431    0.0000 C   0  0
    7.1149    7.1266    0.0000 C   0  0
   10.2305    9.0152    0.0000 C   0  0  2  0  0  0
    9.4981    9.2114    0.0000 C   0  0
   10.8536    9.3749    0.0000 C   0  0
   11.4767    9.0152    0.0000 C   0  0
    5.0000    5.2759    0.0000 O   0  0
    9.2566    5.1754    0.0000 O   0  0
    8.6728    8.9683    0.0000 O   0  0
   11.4753    8.4078    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 12 26  1  6
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060003

> <Synonyms>
LMST04060003

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060003

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28823

> <Molecular_Formula>
C23H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3402    6.9526    0.0000 C   0  0
    5.5589    6.5015    0.0000 C   0  0
    5.5589    5.5993    0.0000 C   0  0  2  0  0  0
    6.3402    5.1482    0.0000 C   0  0
    7.1215    5.5993    0.0000 C   0  0  1  0  0  0
    7.9028    5.1482    0.0000 C   0  0
    8.6842    5.5993    0.0000 C   0  0  2  0  0  0
    8.6842    6.5015    0.0000 C   0  0  2  0  0  0
    7.9028    6.9526    0.0000 C   0  0  1  0  0  0
    7.1215    6.5015    0.0000 C   0  0  1  0  0  0
    7.9028    7.8548    0.0000 C   0  0
    8.6842    8.3059    0.0000 C   0  0
    9.4653    7.8548    0.0000 C   0  0  1  0  0  0
    9.4653    6.9526    0.0000 C   0  0  1  0  0  0
   11.0280    6.9526    0.0000 C   0  0
   11.0280    7.8548    0.0000 C   0  0
   10.2467    8.3059    0.0000 C   0  0  2  0  0  0
    9.4653    8.5540    0.0000 C   0  0
    7.1215    7.1332    0.0000 C   0  0
   10.2467    9.0276    0.0000 C   0  0  2  0  0  0
    9.5120    9.2244    0.0000 C   0  0
   10.8718    9.3885    0.0000 C   0  0
   11.4968    9.0276    0.0000 C   0  0
    5.0000    5.2768    0.0000 O   0  0
    9.2698    5.1759    0.0000 O   0  0
   10.8718    9.9711    0.0000 O   0  0
   11.4954    8.4183    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 22 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060004

> <Synonyms>
LMST04060004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060004

> <Canonical_Smiles>
C[C@H](C(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28824

> <Molecular_Formula>
C23H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3402    6.9526    0.0000 C   0  0
    5.5589    6.5015    0.0000 C   0  0
    5.5589    5.5993    0.0000 C   0  0  2  0  0  0
    6.3402    5.1482    0.0000 C   0  0
    7.1215    5.5993    0.0000 C   0  0  1  0  0  0
    7.9028    5.1482    0.0000 C   0  0
    8.6842    5.5993    0.0000 C   0  0  1  0  0  0
    8.6842    6.5015    0.0000 C   0  0  2  0  0  0
    7.9028    6.9526    0.0000 C   0  0  1  0  0  0
    7.1215    6.5015    0.0000 C   0  0  1  0  0  0
    7.9028    7.8548    0.0000 C   0  0
    8.6842    8.3059    0.0000 C   0  0
    9.4653    7.8548    0.0000 C   0  0  1  0  0  0
    9.4653    6.9526    0.0000 C   0  0  1  0  0  0
   11.0280    6.9526    0.0000 C   0  0
   11.0280    7.8548    0.0000 C   0  0
   10.2467    8.3059    0.0000 C   0  0  2  0  0  0
    9.4653    8.5540    0.0000 C   0  0
    7.1215    7.1332    0.0000 C   0  0
   10.2467    9.0276    0.0000 C   0  0  2  0  0  0
    9.5120    9.2244    0.0000 C   0  0
   10.8718    9.3885    0.0000 C   0  0
   11.4968    9.0276    0.0000 C   0  0
    5.0000    5.2768    0.0000 O   0  0
    9.2698    5.1759    0.0000 O   0  0
   10.8718    9.9711    0.0000 O   0  0
   11.4954    8.4183    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  1
 22 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060005

> <Synonyms>
LMST04060005

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060005

> <Canonical_Smiles>
C[C@H](C(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28825

> <Molecular_Formula>
C23H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.29266

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    6.3423    6.9558    0.0000 C   0  0
    5.5598    6.5039    0.0000 C   0  0
    5.5598    5.6003    0.0000 C   0  0  2  0  0  0
    6.3423    5.1484    0.0000 C   0  0
    7.1249    5.6003    0.0000 C   0  0  1  0  0  0
    7.9075    5.1484    0.0000 C   0  0
    8.6901    5.6003    0.0000 C   0  0
    8.6901    6.5039    0.0000 C   0  0  2  0  0  0
    7.9075    6.9558    0.0000 C   0  0  1  0  0  0
    7.1249    6.5039    0.0000 C   0  0  1  0  0  0
    7.9075    7.8594    0.0000 C   0  0
    8.6901    8.3113    0.0000 C   0  0  1  0  0  0
    9.4726    7.8594    0.0000 C   0  0  1  0  0  0
    9.4726    6.9558    0.0000 C   0  0  1  0  0  0
   11.0378    6.9558    0.0000 C   0  0
   11.0378    7.8594    0.0000 C   0  0
   10.2552    8.3113    0.0000 C   0  0  2  0  0  0
    9.4726    8.5598    0.0000 C   0  0
    7.1249    7.1366    0.0000 C   0  0
   10.2552    9.0341    0.0000 C   0  0  2  0  0  0
    9.5193    9.2313    0.0000 C   0  0
   10.8813    9.3956    0.0000 C   0  0
   11.5073    9.0341    0.0000 C   0  0
    5.0000    5.2772    0.0000 O   0  0
    8.6901    8.9870    0.0000 O   0  0
   10.8813    9.9791    0.0000 O   0  0
   11.5059    8.4239    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
 12 25  1  6
 22 26  1  0
 23 27  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060006

> <Synonyms>
LMST04060006

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060006

> <Canonical_Smiles>
C[C@H](C(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28826

> <Molecular_Formula>
C23H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.29266

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3355    7.3781    0.0000 C   0  0
    5.5569    6.9286    0.0000 C   0  0
    5.5569    6.0296    0.0000 C   0  0  2  0  0  0
    6.3355    5.5800    0.0000 C   0  0
    7.1140    6.0296    0.0000 C   0  0  1  0  0  0
    7.8926    5.5800    0.0000 C   0  0  2  0  0  0
    8.6712    6.0296    0.0000 C   0  0
    8.6712    6.9286    0.0000 C   0  0  2  0  0  0
    7.8926    7.3781    0.0000 C   0  0  1  0  0  0
    7.1140    6.9286    0.0000 C   0  0  1  0  0  0
    7.8926    8.2771    0.0000 C   0  0
    8.6712    8.7267    0.0000 C   0  0
    9.4497    8.2771    0.0000 C   0  0  1  0  0  0
    9.4497    7.3781    0.0000 C   0  0  1  0  0  0
   11.0069    7.3781    0.0000 C   0  0
   11.0069    8.2771    0.0000 C   0  0
   10.2283    8.7267    0.0000 C   0  0  2  0  0  0
    9.4497    8.9739    0.0000 C   0  0
    7.1140    7.5580    0.0000 C   0  0
   10.2283    9.4458    0.0000 C   0  0  2  0  0  0
    9.4962    9.6420    0.0000 C   0  0
   10.8512    9.8054    0.0000 C   0  0
   11.4740    9.4458    0.0000 C   0  0
    5.0000    5.7082    0.0000 O   0  0
    7.8926    5.0000    0.0000 O   0  0
   11.4726    8.8387    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  6 25  1  6
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060007

> <Synonyms>
LMST04060007

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060007

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28827

> <Molecular_Formula>
C23H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.297745

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3260    6.9320    0.0000 C   0  0
    5.5530    6.4856    0.0000 C   0  0
    5.5530    5.5930    0.0000 C   0  0  2  0  0  0
    6.3260    5.1466    0.0000 C   0  0
    7.0991    5.5930    0.0000 C   0  0  1  0  0  0
    7.8721    5.1466    0.0000 C   0  0
    8.6453    5.5930    0.0000 C   0  0  2  0  0  0
    8.6453    6.4856    0.0000 C   0  0  2  0  0  0
    7.8721    6.9320    0.0000 C   0  0  1  0  0  0
    7.0991    6.4856    0.0000 C   0  0  1  0  0  0
    7.8721    7.8246    0.0000 C   0  0
    8.6453    8.2711    0.0000 C   0  0  1  0  0  0
    9.4182    7.8246    0.0000 C   0  0  1  0  0  0
    9.4182    6.9320    0.0000 C   0  0  1  0  0  0
   10.9645    6.9320    0.0000 C   0  0
   10.9645    7.8246    0.0000 C   0  0
   10.1914    8.2711    0.0000 C   0  0  2  0  0  0
    9.4182    8.5166    0.0000 C   0  0
    7.0991    7.1107    0.0000 C   0  0
   10.1914    8.9851    0.0000 C   0  0  2  0  0  0
    9.4644    9.1799    0.0000 C   0  0
   10.8099    9.3422    0.0000 C   0  0
   11.4283    8.9851    0.0000 C   0  0
    5.0000    5.2738    0.0000 O   0  0
    9.2248    5.1741    0.0000 O   0  0
    8.6453    8.9386    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 12 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060008

> <Synonyms>
LMST04060008

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060008

> <Canonical_Smiles>
CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28828

> <Molecular_Formula>
C23H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.297745

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3290    6.9364    0.0000 C   0  0
    5.5542    6.4890    0.0000 C   0  0
    5.5542    5.5943    0.0000 C   0  0  2  0  0  0
    6.3290    5.1469    0.0000 C   0  0
    7.1038    5.5943    0.0000 C   0  0  1  0  0  0
    7.8786    5.1469    0.0000 C   0  0
    8.6535    5.5943    0.0000 C   0  0  2  0  0  0
    8.6535    6.4890    0.0000 C   0  0  2  0  0  0
    7.8786    6.9364    0.0000 C   0  0  1  0  0  0
    7.1038    6.4890    0.0000 C   0  0  1  0  0  0
    7.8786    7.8310    0.0000 C   0  0
    8.6535    8.2784    0.0000 C   0  0
    9.4282    7.8310    0.0000 C   0  0  1  0  0  0
    9.4282    6.9364    0.0000 C   0  0  1  0  0  0
   10.9779    6.9364    0.0000 C   0  0
   10.9779    7.8310    0.0000 C   0  0
   10.2031    8.2784    0.0000 C   0  0  2  0  0  0
    9.4282    8.5244    0.0000 C   0  0
    7.1038    7.1154    0.0000 C   0  0
   10.2031    8.9941    0.0000 C   0  0  2  0  0  0
    9.4745    9.1893    0.0000 C   0  0
   10.8229    9.3519    0.0000 C   0  0
   11.4427    8.9941    0.0000 C   0  0
    5.0000    5.2745    0.0000 O   0  0
    9.2343    5.1745    0.0000 O   0  0
   11.4413    8.3899    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060009

> <Synonyms>
LMST04060009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060009

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28829

> <Molecular_Formula>
C23H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.297745

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3290    6.9364    0.0000 C   0  0
    5.5542    6.4890    0.0000 C   0  0
    5.5542    5.5943    0.0000 C   0  0  2  0  0  0
    6.3290    5.1469    0.0000 C   0  0
    7.1038    5.5943    0.0000 C   0  0  1  0  0  0
    7.8786    5.1469    0.0000 C   0  0
    8.6535    5.5943    0.0000 C   0  0  1  0  0  0
    8.6535    6.4890    0.0000 C   0  0  2  0  0  0
    7.8786    6.9364    0.0000 C   0  0  1  0  0  0
    7.1038    6.4890    0.0000 C   0  0  1  0  0  0
    7.8786    7.8310    0.0000 C   0  0
    8.6535    8.2784    0.0000 C   0  0
    9.4282    7.8310    0.0000 C   0  0  1  0  0  0
    9.4282    6.9364    0.0000 C   0  0  1  0  0  0
   10.9779    6.9364    0.0000 C   0  0
   10.9779    7.8310    0.0000 C   0  0
   10.2031    8.2784    0.0000 C   0  0  2  0  0  0
    9.4282    8.5244    0.0000 C   0  0
    7.1038    7.1154    0.0000 C   0  0
   10.2031    8.9941    0.0000 C   0  0  2  0  0  0
    9.4745    9.1893    0.0000 C   0  0
   10.8229    9.3519    0.0000 C   0  0
   11.4427    8.9941    0.0000 C   0  0
    5.0000    5.2745    0.0000 O   0  0
    9.2343    5.1745    0.0000 O   0  0
   11.4413    8.3899    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  1
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060010

> <Synonyms>
LMST04060010

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060010

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28830

> <Molecular_Formula>
C23H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.297745

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3312    6.9396    0.0000 C   0  0
    5.5551    6.4914    0.0000 C   0  0
    5.5551    5.5953    0.0000 C   0  0  2  0  0  0
    6.3312    5.1472    0.0000 C   0  0
    7.1073    5.5953    0.0000 C   0  0  1  0  0  0
    7.8833    5.1472    0.0000 C   0  0
    8.6595    5.5953    0.0000 C   0  0
    8.6595    6.4914    0.0000 C   0  0  2  0  0  0
    7.8833    6.9396    0.0000 C   0  0  1  0  0  0
    7.1073    6.4914    0.0000 C   0  0  1  0  0  0
    7.8833    7.8357    0.0000 C   0  0
    8.6595    8.2838    0.0000 C   0  0  1  0  0  0
    9.4355    7.8357    0.0000 C   0  0  1  0  0  0
    9.4355    6.9396    0.0000 C   0  0  1  0  0  0
   10.9877    6.9396    0.0000 C   0  0
   10.9877    7.8357    0.0000 C   0  0
   10.2117    8.2838    0.0000 C   0  0  2  0  0  0
    9.4355    8.5303    0.0000 C   0  0
    7.1073    7.1189    0.0000 C   0  0
   10.2117    9.0007    0.0000 C   0  0  2  0  0  0
    9.4819    9.1962    0.0000 C   0  0
   10.8325    9.3591    0.0000 C   0  0
   11.4534    9.0007    0.0000 C   0  0
    5.0000    5.2749    0.0000 O   0  0
    8.6595    8.9540    0.0000 O   0  0
   11.4520    8.3955    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
 12 25  1  6
 23 26  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060011

> <Synonyms>
LMST04060011

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060011

> <Canonical_Smiles>
C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28831

> <Molecular_Formula>
C23H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.297745

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    6.3260    6.9320    0.0000 C   0  0
    5.5530    6.4856    0.0000 C   0  0
    5.5530    5.5930    0.0000 C   0  0  2  0  0  0
    6.3260    5.1466    0.0000 C   0  0
    7.0991    5.5930    0.0000 C   0  0  1  0  0  0
    7.8721    5.1466    0.0000 C   0  0
    8.6453    5.5930    0.0000 C   0  0  2  0  0  0
    8.6453    6.4856    0.0000 C   0  0  2  0  0  0
    7.8721    6.9320    0.0000 C   0  0  1  0  0  0
    7.0991    6.4856    0.0000 C   0  0  1  0  0  0
    7.8721    7.8246    0.0000 C   0  0
    8.6453    8.2711    0.0000 C   0  0  1  0  0  0
    9.4182    7.8246    0.0000 C   0  0  1  0  0  0
    9.4182    6.9320    0.0000 C   0  0  1  0  0  0
   10.9645    6.9320    0.0000 C   0  0
   10.9645    7.8246    0.0000 C   0  0
   10.1914    8.2711    0.0000 C   0  0  2  0  0  0
    9.4182    8.5166    0.0000 C   0  0
    7.0991    7.1107    0.0000 C   0  0
   10.1914    8.9851    0.0000 C   0  0  2  0  0  0
    9.4644    9.1799    0.0000 C   0  0
   10.8099    9.3422    0.0000 C   0  0
   11.4283    8.9851    0.0000 C   0  0
    5.0000    5.2738    0.0000 O   0  0
    9.2248    5.1741    0.0000 O   0  0
    8.6453    8.9386    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
 12 26  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060012

> <Synonyms>
LMST04060012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060012

> <Canonical_Smiles>
C[C@H](C=C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28832

> <Molecular_Formula>
C23H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.282095

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    6.3252    7.3598    0.0000 C   0  0
    5.5526    6.9137    0.0000 C   0  0
    5.5526    6.0217    0.0000 C   0  0  2  0  0  0
    6.3252    5.5755    0.0000 C   0  0
    7.0977    6.0217    0.0000 C   0  0  1  0  0  0
    7.8703    5.5755    0.0000 C   0  0  2  0  0  0
    8.6429    6.0217    0.0000 C   0  0
    8.6429    6.9137    0.0000 C   0  0  2  0  0  0
    7.8703    7.3598    0.0000 C   0  0  1  0  0  0
    7.0977    6.9137    0.0000 C   0  0  1  0  0  0
    7.8703    8.2518    0.0000 C   0  0
    8.6429    8.6980    0.0000 C   0  0
    9.4154    8.2518    0.0000 C   0  0  1  0  0  0
    9.4154    7.3598    0.0000 C   0  0  1  0  0  0
   10.9606    7.3598    0.0000 C   0  0
   10.9606    8.2518    0.0000 C   0  0
   10.1880    8.6980    0.0000 C   0  0  2  0  0  0
    9.4154    8.9433    0.0000 C   0  0
    7.0977    7.5383    0.0000 C   0  0
   10.1880    9.4116    0.0000 C   0  0  2  0  0  0
    9.4615    9.6062    0.0000 C   0  0
   10.8061    9.7684    0.0000 C   0  0
   11.4241    9.4116    0.0000 C   0  0
    5.0000    5.7027    0.0000 O   0  0
    7.8703    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  6 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060013

> <Synonyms>
LMST04060013

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060013

> <Canonical_Smiles>
C[C@H](C=C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28833

> <Molecular_Formula>
C23H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.28718

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    6.3186    6.9213    0.0000 C   0  0
    5.5499    6.4773    0.0000 C   0  0
    5.5499    5.5897    0.0000 C   0  0  2  0  0  0
    6.3186    5.1458    0.0000 C   0  0
    7.0874    5.5897    0.0000 C   0  0  1  0  0  0
    7.8561    5.1458    0.0000 C   0  0
    8.6250    5.5897    0.0000 C   0  0  2  0  0  0
    8.6250    6.4773    0.0000 C   0  0  2  0  0  0
    7.8561    6.9213    0.0000 C   0  0  1  0  0  0
    7.0874    6.4773    0.0000 C   0  0  1  0  0  0
    7.8561    7.8089    0.0000 C   0  0
    8.6250    8.2528    0.0000 C   0  0
    9.3936    7.8089    0.0000 C   0  0  1  0  0  0
    9.3936    6.9213    0.0000 C   0  0  1  0  0  0
   10.9312    6.9213    0.0000 C   0  0
   10.9312    7.8089    0.0000 C   0  0
   10.1624    8.2528    0.0000 C   0  0  2  0  0  0
    9.3936    8.4969    0.0000 C   0  0
    7.0874    7.0989    0.0000 C   0  0
   10.1624    8.9629    0.0000 C   0  0  2  0  0  0
    9.4395    9.1566    0.0000 C   0  0
   10.7774    9.3180    0.0000 C   0  0
   11.3924    8.9629    0.0000 C   0  0
    5.0000    5.2723    0.0000 O   0  0
    9.2012    5.1731    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060014

> <Synonyms>
LMST04060014

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060014

> <Canonical_Smiles>
C[C@H](C=C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28834

> <Molecular_Formula>
C23H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.28718

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    6.3186    6.9213    0.0000 C   0  0
    5.5499    6.4773    0.0000 C   0  0
    5.5499    5.5897    0.0000 C   0  0  2  0  0  0
    6.3186    5.1458    0.0000 C   0  0
    7.0874    5.5897    0.0000 C   0  0  1  0  0  0
    7.8561    5.1458    0.0000 C   0  0
    8.6250    5.5897    0.0000 C   0  0  1  0  0  0
    8.6250    6.4773    0.0000 C   0  0  2  0  0  0
    7.8561    6.9213    0.0000 C   0  0  1  0  0  0
    7.0874    6.4773    0.0000 C   0  0  1  0  0  0
    7.8561    7.8089    0.0000 C   0  0
    8.6250    8.2528    0.0000 C   0  0
    9.3936    7.8089    0.0000 C   0  0  1  0  0  0
    9.3936    6.9213    0.0000 C   0  0  1  0  0  0
   10.9312    6.9213    0.0000 C   0  0
   10.9312    7.8089    0.0000 C   0  0
   10.1624    8.2528    0.0000 C   0  0  2  0  0  0
    9.3936    8.4969    0.0000 C   0  0
    7.0874    7.0989    0.0000 C   0  0
   10.1624    8.9629    0.0000 C   0  0  2  0  0  0
    9.4395    9.1566    0.0000 C   0  0
   10.7774    9.3180    0.0000 C   0  0
   11.3924    8.9629    0.0000 C   0  0
    5.0000    5.2723    0.0000 O   0  0
    9.2012    5.1731    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
  7 25  1  1
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060015

> <Synonyms>
LMST04060015

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060015

> <Canonical_Smiles>
C[C@H](C=C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
28835

> <Molecular_Formula>
C23H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.28718

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    6.3209    6.9245    0.0000 C   0  0
    5.5508    6.4798    0.0000 C   0  0
    5.5508    5.5907    0.0000 C   0  0  2  0  0  0
    6.3209    5.1460    0.0000 C   0  0
    7.0909    5.5907    0.0000 C   0  0  1  0  0  0
    7.8609    5.1460    0.0000 C   0  0
    8.6311    5.5907    0.0000 C   0  0
    8.6311    6.4798    0.0000 C   0  0  2  0  0  0
    7.8609    6.9245    0.0000 C   0  0  1  0  0  0
    7.0909    6.4798    0.0000 C   0  0  1  0  0  0
    7.8609    7.8136    0.0000 C   0  0
    8.6311    8.2583    0.0000 C   0  0  1  0  0  0
    9.4010    7.8136    0.0000 C   0  0  1  0  0  0
    9.4010    6.9245    0.0000 C   0  0  1  0  0  0
   10.9412    6.9245    0.0000 C   0  0
   10.9412    7.8136    0.0000 C   0  0
   10.1711    8.2583    0.0000 C   0  0  2  0  0  0
    9.4010    8.5028    0.0000 C   0  0
    7.0909    7.1024    0.0000 C   0  0
   10.1711    8.9696    0.0000 C   0  0  2  0  0  0
    9.4470    9.1636    0.0000 C   0  0
   10.7872    9.3252    0.0000 C   0  0
   11.4032    8.9696    0.0000 C   0  0
    5.0000    5.2728    0.0000 O   0  0
    8.6311    8.9232    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 24  1  6
 12 25  1  6
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04060016

> <Synonyms>
LMST04060016

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04060016

> <Canonical_Smiles>
C[C@H](C=C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28836

> <Molecular_Formula>
C23H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.28718

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3468    6.9624    0.0000 C   0  0
    5.5616    6.5090    0.0000 C   0  0
    5.5616    5.6024    0.0000 C   0  0  2  0  0  0
    6.3468    5.1490    0.0000 C   0  0
    7.1321    5.6024    0.0000 C   0  0  1  0  0  0
    7.9172    5.1490    0.0000 C   0  0
    8.7025    5.6024    0.0000 C   0  0  2  0  0  0
    8.7025    6.5090    0.0000 C   0  0  2  0  0  0
    7.9172    6.9624    0.0000 C   0  0  1  0  0  0
    7.1321    6.5090    0.0000 C   0  0  1  0  0  0
    7.9172    7.8689    0.0000 C   0  0
    8.7025    8.3224    0.0000 C   0  0  1  0  0  0
    9.4875    7.8689    0.0000 C   0  0  1  0  0  0
    9.4875    6.9624    0.0000 C   0  0  1  0  0  0
   11.0581    6.9624    0.0000 C   0  0
   11.0581    7.8689    0.0000 C   0  0
   10.2730    8.3224    0.0000 C   0  0  2  0  0  0
    9.4875    8.5717    0.0000 C   0  0
    7.1321    7.1438    0.0000 C   0  0
   10.2730    9.0478    0.0000 C   0  0  2  0  0  0
    9.5345    9.2456    0.0000 C   0  0
   10.9010    9.4104    0.0000 C   0  0
   11.5291    9.0478    0.0000 C   0  0
   12.1573    9.4104    0.0000 C   0  0
   12.7854    9.0478    0.0000 C   0  0
    5.0000    5.2781    0.0000 O   0  0
    9.2912    5.1769    0.0000 O   0  0
    8.7025    9.0005    0.0000 O   0  0
   12.1573    9.9814    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 26  1  6
  7 27  1  6
 12 28  1  6
 24 29  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04070027

> <Synonyms>
LMST04070027

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04070027

> <Canonical_Smiles>
C[C@H](CCC(=O)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28837

> <Molecular_Formula>
C25H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.30831

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    6.3297    6.9374    0.0000 C   0  0
    5.5546    6.4897    0.0000 C   0  0
    5.5546    5.5946    0.0000 C   0  0  2  0  0  0
    6.3297    5.1471    0.0000 C   0  0
    7.1048    5.5946    0.0000 C   0  0  1  0  0  0
    7.8800    5.1471    0.0000 C   0  0
    8.6552    5.5946    0.0000 C   0  0  2  0  0  0
    8.6552    6.4897    0.0000 C   0  0  2  0  0  0
    7.8800    6.9374    0.0000 C   0  0  1  0  0  0
    7.1048    6.4897    0.0000 C   0  0  1  0  0  0
    7.8800    7.8323    0.0000 C   0  0
    8.6552    8.2800    0.0000 C   0  0  1  0  0  0
    9.4303    7.8323    0.0000 C   0  0  1  0  0  0
    9.4303    6.9374    0.0000 C   0  0  1  0  0  0
   10.9808    6.9374    0.0000 C   0  0
   10.9808    7.8323    0.0000 C   0  0
   10.2057    8.2800    0.0000 C   0  0  2  0  0  0
    9.4303    8.5262    0.0000 C   0  0
    7.1048    7.1164    0.0000 C   0  0
   10.2057    8.9961    0.0000 C   0  0  2  0  0  0
    9.4767    9.1913    0.0000 C   0  0
    5.0000    5.2746    0.0000 O   0  0
    9.2364    5.1746    0.0000 O   0  0
    8.6552    8.9494    0.0000 O   0  0
   10.9726    9.4389    0.0000 C   0  0
   11.7396    8.9961    0.0000 C   0  0
   12.5067    9.4389    0.0000 C   0  0
   13.2736    8.9961    0.0000 C   0  0
   14.0406    9.4389    0.0000 C   0  0
   14.8076    8.9961    0.0000 C   0  0
   15.5747    9.4389    0.0000 C   0  0
   13.2736    8.3419    0.0000 C   0  0
   15.5747   10.1997    0.0000 O   0  0
   16.2064    9.0741    0.0000 O   0  0
   12.7311    8.0287    0.0000 O   0  0
   13.8216    8.0255    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 22  1  6
  7 23  1  6
 12 24  1  6
 25 20  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 28 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST04080001

> <Synonyms>
LMST04080001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST04080001

> <Canonical_Smiles>
C[C@H](CCCC(CCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28838

> <Molecular_Formula>
C29H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.340005

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    9.4504    6.9127    0.0000 C   0  0
    9.4504    6.1293    0.0000 C   0  0  2  0  0  0
   10.1214    5.7333    0.0000 C   0  0
   10.1214    7.3001    0.0000 C   0  0
   10.8009    6.1293    0.0000 C   0  0  2  0  0  0
   11.4855    5.7360    0.0000 C   0  0
   12.1527    6.1046    0.0000 C   0  0
   10.8009    6.9127    0.0000 C   0  0  1  0  0  0
   12.1512    6.9515    0.0000 C   0  0  2  0  0  0
   12.1602    8.5048    0.0000 C   0  0
   11.4730    8.1043    0.0000 C   0  0
   11.4800    7.3110    0.0000 C   0  0  2  0  0  0
   12.8545    8.1120    0.0000 C   0  0  1  0  0  0
   12.8518    7.3182    0.0000 C   0  0  1  0  0  0
   14.2355    7.3251    0.0000 C   0  0
   14.2287    8.1073    0.0000 C   0  0
   13.5429    8.5091    0.0000 C   0  0
    8.7775    5.7451    0.0000 O   0  0
   10.7546    7.6875    0.0000 C   0  0
   12.8294    8.9574    0.0000 C   0  0
   13.5429    9.2926    0.0000 O   0  0
    7.7029    6.1331    0.0000 O   0  0
    8.2213    5.1965    0.0000 C   0  0  2  0  0  0
    5.6401    6.1670    0.0000 C   0  0  1  0  0  0
    6.6646    5.8534    0.0000 C   0  0
    5.0000    5.7974    0.0000 O   0  0
    5.4401    5.4048    0.0000 O   0  0
    7.7337    5.0000    0.0000 O   0  0
    6.0585    6.2760    0.0000 C   0  0
    7.1979    5.5075    0.0000 C   0  0  1  0  0  0
    6.1558    5.2303    0.0000 C   0  0
    5.5398    6.4150    0.0000 O   0  0
    6.1888    6.7623    0.0000 O   0  0
  1  4  1  0
  1  2  1  0
  2  3  1  0
  5  3  1  1
  8  4  1  0
  5  8  1  0
  5  6  1  0
  6  7  1  0
 12  8  1  0
  9 12  1  0
  9 14  1  0
 13 10  1  0
 10 11  1  0
 12 11  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  1
  8 19  1  1
 13 20  1  1
  9  7  1  6
  2 18  1  6
 17 21  2  0
 22 23  1  0
 23 30  1  1
 24 31  1  1
 24 25  1  0
 22 25  1  0
 24 26  1  0
 27 31  1  0
 28 30  1  0
 25 29  1  0
 30 31  1  1
 29 32  1  0
 29 33  2  0
 23 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05010001

> <Synonyms>
LMST05010001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05010001

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[C@@H]5OC([C@@H](O)C(O)[C@@H]5O)C(=O)O

> <MMDid>
28839

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    9.4504    6.9127    0.0000 C   0  0
    9.4504    6.1293    0.0000 C   0  0  2  0  0  0
   10.1214    5.7333    0.0000 C   0  0
   10.1214    7.3001    0.0000 C   0  0
   10.8009    6.1293    0.0000 C   0  0  2  0  0  0
   11.4854    5.7360    0.0000 C   0  0
   12.1526    6.1046    0.0000 C   0  0
   10.8009    6.9127    0.0000 C   0  0  1  0  0  0
   12.1512    6.9515    0.0000 C   0  0  2  0  0  0
   12.1601    8.5048    0.0000 C   0  0
   11.4730    8.1043    0.0000 C   0  0
   11.4800    7.3110    0.0000 C   0  0  2  0  0  0
   12.8544    8.1120    0.0000 C   0  0  1  0  0  0
   12.8517    7.3182    0.0000 C   0  0  1  0  0  0
   14.2355    7.3251    0.0000 C   0  0
   14.2286    8.1073    0.0000 C   0  0
   13.5428    8.5091    0.0000 C   0  0  2  0  0  0
    8.7775    5.7451    0.0000 O   0  0
   10.7546    7.6875    0.0000 C   0  0
   12.8294    8.9574    0.0000 C   0  0
   13.5428    9.2926    0.0000 O   0  0
    7.7029    6.1331    0.0000 O   0  0
    8.2213    5.1965    0.0000 C   0  0  2  0  0  0
    5.6401    6.1670    0.0000 C   0  0  1  0  0  0
    6.6646    5.8534    0.0000 C   0  0
    5.0000    5.7974    0.0000 O   0  0
    5.4401    5.4048    0.0000 O   0  0
    7.7337    5.0000    0.0000 O   0  0
    6.0585    6.2760    0.0000 C   0  0
    7.1979    5.5075    0.0000 C   0  0  1  0  0  0
    6.1558    5.2303    0.0000 C   0  0
    5.5398    6.4150    0.0000 O   0  0
    6.1888    6.7623    0.0000 O   0  0
  1  4  1  0
  1  2  1  0
  2  3  1  0
  5  3  1  1
  8  4  1  0
  5  8  1  0
  5  6  1  0
  6  7  1  0
 12  8  1  0
  9 12  1  0
  9 14  1  0
 13 10  1  0
 10 11  1  0
 12 11  1  1
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 14 15  1  1
  8 19  1  1
 13 20  1  1
  9  7  1  6
  2 18  1  6
 17 21  1  1
 22 23  1  0
 23 30  1  1
 24 31  1  1
 24 25  1  0
 22 25  1  0
 24 26  1  0
 27 31  1  0
 28 30  1  0
 25 29  1  0
 30 31  1  1
 29 32  1  0
 29 33  2  0
 23 18  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05010004

> <Synonyms>
LMST05010004

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05010004

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@@H]5OC([C@@H](O)C(O)[C@@H]5O)C(=O)O)[C@@H]1CC[C@@H]2O

> <MMDid>
28840

> <Molecular_Formula>
C25H40O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.27232

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    7.1933    5.4271    0.0000 C   0  0
    6.4535    5.0000    0.0000 C   0  0
    5.7138    5.4271    0.0000 C   0  0  1  0  0  0
    5.7138    6.2813    0.0000 C   0  0
    6.4535    6.7084    0.0000 C   0  0
    6.4535    7.5995    0.0000 C   0  0
    7.1674    8.0117    0.0000 C   0  0
    7.1674    8.8359    0.0000 C   0  0
    6.4535    9.2482    0.0000 C   0  0
    7.1933    6.2813    0.0000 C   0  0
    6.4535   10.0724    0.0000 C   0  0
    7.1674   10.4845    0.0000 C   0  0
    7.8811   10.0724    0.0000 C   0  0  1  0  0  0
    7.8811    9.2482    0.0000 C   0  0  1  0  0  0
    9.3089    9.2482    0.0000 C   0  0
    9.3089   10.0724    0.0000 C   0  0
    8.5950   10.4845    0.0000 C   0  0  2  0  0  0
    7.8811   10.7112    0.0000 C   0  0
    8.5950   11.3088    0.0000 C   0  0  1  0  0  0
    9.3088   11.7209    0.0000 C   0  0
   10.0226   11.3088    0.0000 C   0  0  1  0  0  0
   10.7364   11.7209    0.0000 C   0  0
   11.4502   11.3088    0.0000 C   0  0
   12.1640   11.7209    0.0000 C   0  0
   11.4502   10.4845    0.0000 C   0  0
    7.7989   11.5221    0.0000 C   0  0
    7.9071    6.6934    0.0000 C   0  0
    5.0000    5.0150    0.0000 O   0  0
   12.1640   10.8967    0.0000 O   0  0
   10.0226   10.4846    0.0000 O   0  0
   10.4347    9.7708    0.0000 C   0  0
   10.0226    9.0571    0.0000 O   0  0
   10.4347    8.3432    0.0000 C   0  0  1  0  0  0
   11.2590    8.3432    0.0000 C   0  0  2  0  0  0
   11.6711    9.0571    0.0000 C   0  0  1  0  0  0
   11.2590    9.7708    0.0000 C   0  0  1  0  0  0
   11.6105   10.1224    0.0000 O   0  0
   12.4952    9.0571    0.0000 O   0  0
   10.0226    7.6295    0.0000 C   0  0
   11.6710    7.6295    0.0000 O   0  0
   10.4347    6.9158    0.0000 O   0  0
    9.1985    7.6295    0.0000 O   0  0
   10.7364   12.5450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 17 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 23 25  1  0
 19 26  1  6
 10 27  2  0
  3 28  1  6
 23 29  1  0
 21 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  6
 35 38  1  1
 33 39  1  1
 34 40  1  6
 39 41  1  0
 39 42  2  0
 22 43  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05010020

> <Synonyms>
LMST05010020

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05010020

> <Canonical_Smiles>
C[C@H](C[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C(=O)C(C)(C)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
28841

> <Molecular_Formula>
C33H50O10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.3404

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    7.0989    5.4258    0.0000 C   0  0
    6.3614    5.0000    0.0000 C   0  0
    5.6240    5.4258    0.0000 C   0  0  1  0  0  0
    5.6240    6.2773    0.0000 C   0  0
    6.3614    6.7030    0.0000 C   0  0
    6.3614    7.5913    0.0000 C   0  0
    7.0730    8.0022    0.0000 C   0  0
    7.0730    8.8238    0.0000 C   0  0
    6.3614    9.2347    0.0000 C   0  0
    7.0989    6.2773    0.0000 C   0  0
    6.3614   10.0564    0.0000 C   0  0
    7.0730   10.4672    0.0000 C   0  0
    7.7845   10.0564    0.0000 C   0  0  1  0  0  0
    7.7845    9.2347    0.0000 C   0  0  1  0  0  0
    9.2078    9.2347    0.0000 C   0  0
    9.2078   10.0564    0.0000 C   0  0
    8.4962   10.4672    0.0000 C   0  0  2  0  0  0
    7.7845   10.6932    0.0000 C   0  0
    7.7229    6.6375    0.0000 C   0  0
    5.0000    5.0654    0.0000 O   0  0
    8.4962   11.2888    0.0000 C   0  0  1  0  0  0
    9.2077   11.6996    0.0000 C   0  0
    9.9192   11.2888    0.0000 C   0  0
   10.6308   11.6996    0.0000 C   0  0  1  0  0  0
   11.3423   11.2888    0.0000 C   0  0
   12.0539   11.6996    0.0000 C   0  0
   11.3423   10.4672    0.0000 C   0  0
    7.7026   11.5015    0.0000 C   0  0
   10.6308   12.5212    0.0000 C   0  0
   12.0539   10.8780    0.0000 O   0  0
   12.0539   10.0564    0.0000 C   0  0
   11.3423    9.6456    0.0000 O   0  0
   11.3423    8.8240    0.0000 C   0  0  1  0  0  0
   12.0539    8.4132    0.0000 C   0  0  2  0  0  0
   12.7654    8.8240    0.0000 C   0  0  1  0  0  0
   12.7654    9.6456    0.0000 C   0  0  1  0  0  0
   10.6308    8.4133    0.0000 C   0  0
   13.4769    8.4132    0.0000 O   0  0
   12.0539    7.5916    0.0000 O   0  0
   13.4769   10.0564    0.0000 O   0  0
   10.6308    7.5916    0.0000 O   0  0
    9.9193    8.8241    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
  1 10  1  0
  5 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  2  0
  3 20  1  6
 17 21  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 25 27  1  0
 21 28  1  6
 24 29  1  6
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 33 37  1  1
 35 38  1  1
 34 39  1  6
 36 40  1  6
 37 41  2  0
 37 42  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05010021

> <Synonyms>
LMST05010021

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05010021

> <Canonical_Smiles>
C[C@H](\C=C\[C@H](C)C(C)(C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)CCC4=C)\CCC[C@]23C

> <MMDid>
28842

> <Molecular_Formula>
C34H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.36622

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
   10.1358    7.0254    0.0000 C   0  0
   10.1313    8.6615    0.0000 C   0  0
    9.4231    8.2485    0.0000 C   0  0
    9.4302    7.4308    0.0000 C   0  0
   10.8472    8.2567    0.0000 C   0  0  1  0  0  0
   10.8444    7.4382    0.0000 C   0  0
   12.2610    7.4333    0.0000 C   0  0
   12.2639    8.2518    0.0000 C   0  0
   11.5569    8.6659    0.0000 C   0  0  2  0  0  0
   10.8213    9.1281    0.0000 C   0  0
   11.5482    9.4616    0.0000 C   0  0
    8.7262    7.0254    0.0000 C   0  0  2  0  0  0
    8.7262    6.2115    0.0000 C   0  0
    9.4302    5.8061    0.0000 C   0  0
   10.1358    6.2115    0.0000 C   0  0
    8.0266    7.4293    0.0000 C   0  0
    7.3271    7.0254    0.0000 C   0  0
    7.3271    6.2177    0.0000 C   0  0  1  0  0  0
    8.0266    5.8138    0.0000 C   0  0
    8.7262    7.8331    0.0000 C   0  0
    6.6276    5.8138    0.0000 O   0  0
   10.9246    9.8538    0.0000 C   0  0
   12.0565    9.7551    0.0000 O   0  0
    5.8138    5.8138    0.0000 S   0  0
    5.8138    6.6276    0.0000 O   0  0
    5.0000    5.8138    0.0000 O   0  0
    5.8138    5.0000    0.0000 O   0  0
  1  4  1  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  6  7  1  0
  5 10  1  1
  9 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  1
 18 21  1  1
 11 22  1  0
 11 23  2  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05020009

> <Synonyms>
LMST05020009

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05020009

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
28843

> <Molecular_Formula>
C21H32O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.197046

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    7.8421    6.9402    0.0000 C   0  0
    7.0529    6.4844    0.0000 C   0  0
    7.0529    5.5733    0.0000 C   0  0  1  0  0  0
    7.8421    5.1175    0.0000 C   0  0
    8.6314    5.5733    0.0000 C   0  0
    9.4206    5.1175    0.0000 C   0  0
   10.2099    5.5733    0.0000 C   0  0
   10.2099    6.4844    0.0000 C   0  0  2  0  0  0
    9.4206    6.9402    0.0000 C   0  0  1  0  0  0
    8.6314    6.4844    0.0000 C   0  0  1  0  0  0
    9.4206    7.8516    0.0000 C   0  0
   10.2099    8.3073    0.0000 C   0  0
   10.9990    7.8516    0.0000 C   0  0  1  0  0  0
   10.9990    6.9402    0.0000 C   0  0  1  0  0  0
   12.5776    6.9402    0.0000 C   0  0
   12.5776    7.8516    0.0000 C   0  0
   11.7884    8.3073    0.0000 C   0  0  2  0  0  0
   10.9990    8.5580    0.0000 C   0  0
    8.6314    7.1226    0.0000 C   0  0
   11.7884    9.0363    0.0000 C   0  0  2  0  0  0
   11.0463    9.2351    0.0000 C   0  0
   12.4198    9.4008    0.0000 C   0  0
   13.0511    9.0363    0.0000 C   0  0
   13.6826    9.4008    0.0000 C   0  0
   14.3139    9.0363    0.0000 C   0  0
   14.9453    9.4008    0.0000 C   0  0
   14.3139    8.4209    0.0000 C   0  0
    6.4884    5.2474    0.0000 O   0  0
   13.6812    9.9245    0.0000 C   0  0
    5.6916    5.7075    0.0000 S   0  0
    5.0000    5.3082    0.0000 O   0  0
    5.6916    6.2929    0.0000 O   0  0
    5.5019    5.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
  8 14  1  0
 13 17  1  0
 13 18  1  1
 10 19  1  1
 20 21  1  6
  3 28  1  1
 24 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05020012

> <Synonyms>
LMST05020012

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05020012

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
28844

> <Molecular_Formula>
C28H46O4S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.311681

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    8.5322    6.6326    0.0000 C   0  0  2  0  0  0
    8.5277    8.2800    0.0000 C   0  0  1  0  0  0
    7.8304    7.8608    0.0000 C   0  0
    7.8217    7.0409    0.0000 C   0  0  2  0  0  0
    9.2484    7.8723    0.0000 C   0  0  1  0  0  0
    9.2455    7.0484    0.0000 C   0  0  1  0  0  0
   10.6717    7.0434    0.0000 C   0  0
   10.6747    7.8674    0.0000 C   0  0
    9.9630    8.2845    0.0000 C   0  0  2  0  0  0
    9.2223    8.7497    0.0000 C   0  0
    9.9658    9.0887    0.0000 C   0  0  1  0  0  0
   10.6637    9.4883    0.0000 C   0  0
   11.3588    9.0837    0.0000 C   0  0
   12.0566    9.4834    0.0000 C   0  0
    7.1129    6.6326    0.0000 C   0  0  2  0  0  0
    7.1129    5.8132    0.0000 C   0  0  2  0  0  0
    7.8217    5.4050    0.0000 C   0  0
    8.5322    5.8132    0.0000 C   0  0  1  0  0  0
    6.4086    7.0393    0.0000 C   0  0
    5.7043    6.6326    0.0000 C   0  0
    5.7043    5.8194    0.0000 C   0  0  2  0  0  0
    6.4086    5.4128    0.0000 C   0  0
    7.1129    7.4459    0.0000 C   0  0
    5.0000    5.4128    0.0000 O   0  0
    9.2365    5.4066    0.0000 O   0  0
    8.5277    9.0932    0.0000 O   0  0
   12.0566   10.2966    0.0000 O   0  0
   12.7609    9.0767    0.0000 N   0  0
    9.3693    9.4621    0.0000 C   0  0
   13.5800    9.5496    0.0000 C   0  0
   14.4163    9.0668    0.0000 C   0  0
   14.4163    8.4548    0.0000 O   0  0
   14.9772    9.3906    0.0000 O   0  0
  1  4  1  6
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18  1  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 15 23  1  1
 21 24  1  6
 18 25  1  6
  2 26  1  6
 14 27  2  0
 14 28  1  0
 11 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05030001

> <Synonyms>
LMST05030001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05030001

> <Canonical_Smiles>
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28845

> <Molecular_Formula>
C26H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.309039

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    8.5020    6.6187    0.0000 C   0  0  2  0  0  0
    8.4976    8.2520    0.0000 C   0  0  1  0  0  0
    7.8063    7.8768    0.0000 C   0  0
    7.7976    7.0235    0.0000 C   0  0  2  0  0  0
    9.2121    7.8478    0.0000 C   0  0  1  0  0  0
    9.2092    7.0309    0.0000 C   0  0  1  0  0  0
   10.6233    7.0260    0.0000 C   0  0
   10.6262    7.8430    0.0000 C   0  0
    9.9206    8.2564    0.0000 C   0  0  2  0  0  0
    9.1863    8.7178    0.0000 C   0  0
    9.9234    9.0538    0.0000 C   0  0  1  0  0  0
   10.6154    9.4501    0.0000 C   0  0
   11.3046    9.0489    0.0000 C   0  0
   11.9964    9.4451    0.0000 C   0  0
    7.0949    6.6187    0.0000 C   0  0  2  0  0  0
    7.0949    5.8064    0.0000 C   0  0  2  0  0  0
    7.7976    5.4016    0.0000 C   0  0
    8.5020    5.8064    0.0000 C   0  0  1  0  0  0
    6.3965    7.0219    0.0000 C   0  0
    5.6983    6.6187    0.0000 C   0  0
    5.6983    5.8124    0.0000 C   0  0  2  0  0  0
    6.3965    5.4093    0.0000 C   0  0
    7.0949    7.4251    0.0000 C   0  0
    5.0000    5.4093    0.0000 O   0  0
    9.2003    5.4032    0.0000 O   0  0
    8.4976    9.0583    0.0000 O   0  0
   11.9964   10.2515    0.0000 O   0  0
   12.6947    9.0420    0.0000 N   0  0
    9.3319    9.4241    0.0000 C   0  0
   13.5068    9.5108    0.0000 C   0  0
   14.3359    9.0321    0.0000 C   0  0
   15.0663    9.4538    0.0000 S   0  0
   14.6582   10.1607    0.0000 O   0  0
   15.4727    8.7501    0.0000 O   0  0
   15.7473    9.8469    0.0000 O   0  0
  1  4  1  6
  1  6  1  0
  5  2  1  0
  2  3  1  0
  4  3  1  1
  5  6  1  0
  7  8  1  0
  9  8  1  1
  9  5  1  0
  6  7  1  1
  5 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18  1  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 15 23  1  1
 21 24  1  6
 18 25  1  6
  2 26  1  6
 14 27  2  0
 14 28  1  0
 11 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
> <Source>
LipidMaps

> <Source_Id>
LMST05040001

> <Synonyms>
LMST05040001

> <Origin>
Human_Metabolite

> <PreferredName>
LMST05040001

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
28846

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  CHG  4  18  -1  19  -1  21  -1  23  -1
M  END
> <Source_Id>
C00002
M_atp_c
M_atp_e
M_atp_m
M_atp_n
M_atp_r
M_atp_x

> <Synonyms>
ATP
ATP
ATP
ATP
ATP
ATP
ATP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
ATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O

> <MMDid>
28847

> <Molecular_Formula>
C10H12N5O13P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
502.962255

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  2  0
 35 43  1  0
 38 43  1  0
 42 43  1  0
 36 44  2  0
 37 44  1  0
 39 44  1  0
 42 44  1  0
M  CHG  3  27   1  33  -1  37  -1
M  END
> <Source_Id>
C00003
M_nad_c
M_nad_e
M_nad_m
M_nad_n
M_nad_r
M_nad_x
M_nadh_c
M_nadh_m
M_nadh_r
M_nadh_x

> <Synonyms>
NAD+
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide
Nicotinamide adenine dinucleotide - reduced
Nicotinamide adenine dinucleotide - reduced
Nicotinamide adenine dinucleotide - reduced
Nicotinamide adenine dinucleotide - reduced

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
NAD+

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=N)[O-])[C@@H](O)[C@H]3O

> <MMDid>
28848

> <Molecular_Formula>
C21H26N7O14P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
662.100753

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  2  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  1  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  1  0
 35 43  2  0
 38 43  1  0
 42 43  1  0
 36 44  1  0
 37 44  2  0
 39 44  1  0
 42 44  1  0
M  CHG  2  33  -1  34  -1
M  END
> <Source_Id>
C00004

> <Synonyms>
NADH

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
NADH

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CCC(=C5)C(=N)[O-])[C@@H](O)[C@H]3O

> <MMDid>
28849

> <Molecular_Formula>
C21H27N7O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
663.108029

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  2  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  1  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 18 32  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
 16 44  1  1
 33 46  1  0
 34 46  1  0
 35 46  2  0
 44 46  1  0
 36 47  1  0
 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 41 48  1  0
 45 48  1  0
M  CHG  3  32  -1  33  -1  34  -1
M  END
> <Source_Id>
C00005

> <Synonyms>
NADPH

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
NADPH

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CCC(=C5)C(=N)[O-])[C@@H](O)[C@H]3OP(=O)([O-])[O-]

> <MMDid>
28850

> <Molecular_Formula>
C21H27N7O17P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
742.065987

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 18 32  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
 16 44  1  1
 33 46  2  0
 34 46  1  0
 35 46  1  0
 44 46  1  0
 36 47  1  0
 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  2  0
 39 48  1  0
 41 48  1  0
 45 48  1  0
M  CHG  4  27   1  32  -1  34  -1  39  -1
M  END
> <Source_Id>
C00006
M_nadp_c
M_nadp_e
M_nadp_m
M_nadp_n
M_nadp_r
M_nadp_x

> <Synonyms>
NADP+
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate
Nicotinamide adenine dinucleotide phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
NADP+

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=N)[O-])[C@@H](O)[C@H]3OP(=O)(O)[O-]

> <MMDid>
28851

> <Molecular_Formula>
C21H26N7O17P3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
741.058711

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  CHG  3  18  -1  19  -1  21  -1
M  END
> <Source_Id>
C00008
M_adp_c
M_adp_e
M_adp_m
M_adp_n
M_adp_x

> <Synonyms>
ADP
ADP
ADP
ADP
ADP
ADP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
ADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O

> <MMDid>
28852

> <Molecular_Formula>
C10H12N5O10P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
424.004297

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 11  7  1  1
  3 12  1  0
 11 15  1  0
 14 15  1  0
 13 17  2  0
 13 18  1  0
 16 19  1  0
 14 20  1  0
  1 21  1  0
  2 21  1  0
  8 21  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 12 23  2  0
  4 24  1  0
 19 24  2  0
  9 25  2  0
 17 25  1  0
  9 26  1  0
 18 26  2  0
 10 27  2  0
 13 27  1  0
 10 28  1  0
 18 28  1  0
 20 28  1  1
 12 29  1  0
 14 30  1  1
 16 31  1  1
 19 32  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 20 42  1  0
 15 43  1  1
 33 45  1  0
 34 45  1  0
 35 45  2  0
 43 45  1  0
 36 46  1  0
 37 46  2  0
 40 46  1  0
 44 46  1  0
 38 47  1  0
 39 47  2  0
 41 47  1  0
 44 47  1  0
  6 48  1  0
M  CHG  3  29  -1  32  -1  33  -1
M  END
> <Source_Id>
C00010
M_coa_c
M_coa_g
M_coa_l
M_coa_m
M_coa_n
M_coa_r
M_coa_x

> <Synonyms>
CoA
Coenzyme A
Coenzyme A
Coenzyme A
Coenzyme A
Coenzyme A
Coenzyme A
Coenzyme A

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCS)[O-])[O-]

> <MMDid>
28853

> <Molecular_Formula>
C21H33N7O16P3S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
764.090093

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  8  1  0
  2  8  1  0
  3  8  2  0
  7  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  2  0
  7  9  1  0
M  CHG  3   1  -1   2  -1   4  -1
M  END
> <Source_Id>
C00013
M_ppi_c
M_ppi_m
M_ppi_n
M_ppi_r
M_ppi_x

> <Synonyms>
Pyrophosphate
Diphosphate
Diphosphate
Diphosphate
Diphosphate
Diphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pyrophosphate

> <Canonical_Smiles>
OP(=O)([O-])OP(=O)([O-])[O-]

> <MMDid>
28854

> <Molecular_Formula>
HO7P2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
174.918107

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 21  1  0
  4 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  CHG  3  12  -1  16  -1  17  -1
M  END
> <Source_Id>
C00015
M_udp_c
M_udp_e
M_udp_g
M_udp_l
M_udp_m
M_udp_n
M_udp_r

> <Synonyms>
UDP
UDP
UDP
UDP
UDP
UDP
UDP
UDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=NC2=O)[O-]

> <MMDid>
28855

> <Molecular_Formula>
C9H11N2O12P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
400.97708

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  2  0
 24 33  2  0
 27 33  1  0
 25 34  2  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  1  0
 27 43  2  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  CHG  2  42  -1  44  -1
M  END
> <Source_Id>
C00016

> <Synonyms>
FAD

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
FAD

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C)[O-]

> <MMDid>
28856

> <Molecular_Formula>
C27H31N9O15P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
783.140392

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  2  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C00018
M_pydx5p_c

> <Synonyms>
Pyridoxal phosphate
Pyridoxal 5'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pyridoxal phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]

> <MMDid>
28857

> <Molecular_Formula>
C8H9NO6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
246.016202

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 21  1  0
  4 22  1  0
 10 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C00020
M_amp_c
M_amp_e
M_amp_g
M_amp_l
M_amp_m
M_amp_r
M_amp_x

> <Synonyms>
AMP
AMP
AMP
AMP
AMP
AMP
AMP
AMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]3O

> <MMDid>
28858

> <Molecular_Formula>
C10H13N5O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
346.054713

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 12  1  0
 13  8  1  1
  4 14  1  0
 13 17  1  0
 16 17  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
  2 23  1  0
  3 23  1  0
  9 23  1  0
 18 23  1  0
 19 24  1  0
  6 25  1  0
 14 25  2  0
  5 26  1  0
 21 26  2  0
 10 27  2  0
 19 27  1  0
 10 28  1  0
 20 28  2  0
 11 29  2  0
 15 29  1  0
 11 30  1  0
 20 30  1  0
 22 30  1  1
 12 31  2  0
 14 32  1  0
 16 33  1  1
 18 34  1  1
 21 35  1  0
  8 43  1  0
  9 44  1  0
 13 45  1  0
 22 45  1  0
 17 46  1  1
 36 48  1  0
 37 48  1  0
 38 48  2  0
 46 48  1  0
 39 49  1  0
 40 49  2  0
 43 49  1  0
 47 49  1  0
 41 50  1  0
 42 50  2  0
 44 50  1  0
 47 50  1  0
  7 51  1  0
 12 51  1  0
M  CHG  3  32  -1  35  -1  36  -1
M  END
> <Source_Id>
C00024
M_accoa_c
M_accoa_g
M_accoa_m
M_accoa_n
M_accoa_r
M_accoa_x

> <Synonyms>
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA
Acetyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Acetyl-CoA

> <Canonical_Smiles>
CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28859

> <Molecular_Formula>
C23H35N7O17P3S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
806.100658

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 24  1  0
  3 25  1  0
  9 25  1  0
 19 27  1  0
 20 27  1  0
 21 27  2  0
 26 27  1  0
 22 28  1  0
 23 28  2  0
 24 28  1  0
 26 28  1  0
M  CHG  3  18  -1  19  -1  20  -1
M  END
> <Source_Id>
C00035
M_gdp_c
M_gdp_e
M_gdp_g
M_gdp_m
M_gdp_n

> <Synonyms>
GDP
GDP
GDP
GDP
GDP
GDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
GDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
28860

> <Molecular_Formula>
C10H12N5O11P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
439.999212

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  6  1  0
  7  4  1  1
  8  5  1  1
  2  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
  6 18  1  0
 10 18  1  1
  9 19  1  0
 17 19  1  0
  3 20  1  0
 15 20  1  1
 17 20  1  0
  4 21  1  0
  6 22  2  0
  9 23  2  0
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 17 28  2  0
  5 33  1  0
  8 34  1  0
 15 34  1  0
  7 35  1  0
 16 35  1  0
 16 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
C00043

> <Synonyms>
UDP-N-acetyl-D-glucosamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
UDP-N-acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=O)NC3=O

> <MMDid>
28861

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 26  1  0
  3 27  1  0
  9 27  1  0
 19 30  1  0
 20 30  1  0
 21 30  2  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 26 31  1  0
 29 31  1  0
 24 32  1  0
 25 32  2  0
 28 32  1  0
 29 32  1  0
M  CHG  4  18  -1  19  -1  20  -1  22  -1
M  END
> <Source_Id>
C00044
M_gtp_c
M_gtp_e
M_gtp_m
M_gtp_n

> <Synonyms>
GTP
GTP
GTP
GTP
GTP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
GTP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
28862

> <Molecular_Formula>
C10H12N5O14P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
518.95717

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  1
  6  9  2  0
  6 10  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C00047
M_lys_DASH_L_c
M_lys_DASH_L_e
M_lys_DASH_L_m
M_lys_DASH_L_n

> <Synonyms>
L-Lysine
L-Lysine
L-Lysine
L-Lysine
L-Lysine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Lysine

> <Canonical_Smiles>
N[C@@H](CCCC[NH3+])C(=O)O

> <MMDid>
28863

> <Molecular_Formula>
C6H15N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
147.113902

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  1
  3 12  1  0
  9 12  2  0
  6 13  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
  4 20  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C00051
M_gthrd_c
M_gthrd_e
M_gthrd_m
M_gthrd_r

> <Synonyms>
Glutathione
Reduced glutathione
Reduced glutathione
Reduced glutathione
Reduced glutathione

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CS)C(=NCC(=O)O)O)[O-])C(=O)O

> <MMDid>
28864

> <Molecular_Formula>
C10H16N3O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
306.075434

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
  7 27  1  1
 17 29  1  0
 18 29  1  0
 19 29  2  0
 27 29  1  0
 20 30  1  0
 21 30  2  0
 25 30  1  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 24 31  2  0
 28 31  1  0
M  CHG  3  17  -1  18  -1  20  -1
M  END
> <Source_Id>
C00053
M_paps_c
M_paps_g

> <Synonyms>
3'-Phosphoadenylyl sulfate
3'-Phosphoadenylyl sulfate
3'-Phosphoadenylyl sulfate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3'-Phosphoadenylyl sulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OS(=O)(=O)O)[C@@H](OP(=O)([O-])[O-])[C@H]3O

> <MMDid>
28865

> <Molecular_Formula>
C10H12N5O13P2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
503.961113

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
  7 25  1  1
 17 26  1  0
 18 26  1  0
 19 26  2  0
 23 26  1  0
 20 27  1  0
 21 27  1  0
 22 27  2  0
 25 27  1  0
M  CHG  2  17  -1  18  -1
M  END
> <Source_Id>
C00054
M_pap_c
M_pap_g

> <Synonyms>
Adenosine 3',5'-bisphosphate
Adenosine 3',5'-bisphosphate
Adenosine 3',5'-bisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Adenosine 3',5'-bisphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
28866

> <Molecular_Formula>
C10H13N5O10P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
425.012671

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 19  1  0
  4 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C00055
M_cmp_c
M_cmp_e
M_cmp_g
M_cmp_l
M_cmp_n

> <Synonyms>
CMP
CMP
CMP
CMP
CMP
CMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
CMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=[NH2+])N=C2O

> <MMDid>
28867

> <Molecular_Formula>
C9H15N3O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
324.060228

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 16 25  1  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C00061
M_fmn_c

> <Synonyms>
FMN
FMN

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
FMN

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C)[O-]

> <MMDid>
28868

> <Molecular_Formula>
C17H20N4O9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
455.096244

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 23  1  0
  4 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  CHG  4  15  -1  16  -1  17  -1  19  -1
M  END
> <Source_Id>
C00063
M_ctp_c
M_ctp_m
M_ctp_n

> <Synonyms>
CTP
CTP
CTP
CTP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
CTP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=N)N=C2[O-]

> <MMDid>
28869

> <Molecular_Formula>
C9H12N3O14P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
478.951022

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  END
> <Source_Id>
C00064
M_gln_DASH_L_c
M_gln_DASH_L_e
M_gln_DASH_L_m

> <Synonyms>
L-Glutamine
L-Glutamine
L-Glutamine
L-Glutamine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Glutamine

> <Canonical_Smiles>
N[C@@H](CCC(=N)O)C(=O)O

> <MMDid>
28870

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  CHG  5  16   1  18  -1  19  -1  21  -1  27  -1
M  END
> <Source_Id>
C00068

> <Synonyms>
Thiamin diphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Thiamin diphosphate

> <Canonical_Smiles>
[Cl-].CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])[O-])c2C)C(=N)N1

> <MMDid>
28871

> <Molecular_Formula>
C12H16ClN4O7P2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
456.98870171

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  2  1  1
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  1  0
  6 11  1  0
  5 12  1  0
  6 12  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
C00072

> <Synonyms>
Ascorbate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ascorbate

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=C([O-])C1=O)[O-]

> <MMDid>
28872

> <Molecular_Formula>
C6H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
174.015342

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  3   5  -1   6  -1   7  -1
M  END
> <Source_Id>
C00074
M_pep_c
M_pep_m

> <Synonyms>
Phosphoenolpyruvate
Phosphoenolpyruvate
Phosphoenolpyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phosphoenolpyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=C)OP(=O)([O-])[O-]

> <MMDid>
28873

> <Molecular_Formula>
C3H2O6P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
164.957255

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 23  1  0
  4 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  CHG  4  12  -1  16  -1  17  -1  19  -1
M  END
> <Source_Id>
C00075
M_utp_c
M_utp_e
M_utp_m
M_utp_n

> <Synonyms>
UTP
UTP
UTP
UTP
UTP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
UTP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=NC2=O)[O-]

> <MMDid>
28874

> <Molecular_Formula>
C9H11N2O15P3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
479.935038

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  7 16  1  1
  9 17  1  0
  1 25  1  0
  4 26  1  0
 10 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  CHG  4  17  -1  18  -1  19  -1  21  -1
M  END
> <Source_Id>
C00081
M_itp_c
M_itp_m
M_itp_n

> <Synonyms>
ITP
ITP
ITP
ITP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
ITP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])n2cnc3c([O-])ncnc23

> <MMDid>
28875

> <Molecular_Formula>
C10H11N4O14P3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
503.946271

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 12  8  1  1
  3 13  1  0
  7 14  1  0
  7 15  1  0
 12 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  1 24  1  0
  2 24  1  0
  9 24  1  0
 19 24  1  0
 20 25  1  0
  5 26  1  0
 13 26  2  0
  4 27  1  0
 22 27  2  0
 10 28  2  0
 20 28  1  0
 10 29  1  0
 21 29  2  0
 11 30  2  0
 16 30  1  0
 11 31  1  0
 21 31  1  0
 23 31  1  1
 13 32  1  0
 14 33  2  0
 14 34  1  0
 15 35  2  0
 17 36  1  1
 19 37  1  1
 22 38  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 23 48  1  0
 18 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  6 54  1  0
 15 54  1  0
M  CHG  4  32  -1  34  -1  38  -1  39  -1
M  END
> <Source_Id>
C00083
M_malcoa_c
M_malcoa_m
M_malcoa_x

> <Synonyms>
Malonyl-CoA
Malonyl-CoA
Malonyl-CoA
Malonyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Malonyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CC(=O)[O-])[O-])[O-]

> <MMDid>
28876

> <Molecular_Formula>
C24H34N7O19P3S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
849.082114

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  2  0
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C00085
M_f6p_c

> <Synonyms>
D-Fructose 6-phosphate
D-Fructose 6-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Fructose 6-phosphate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)[O-]

> <MMDid>
28877

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
C00086
M_urea_c
M_urea_e
M_urea_m
D00023

> <Synonyms>
Urea
Urea
Urea
Urea
Urea (JP15/USP)
 Carbamide
 Pastaron (TN)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Urea

> <Canonical_Smiles>
NC(=N)O

> <MMDid>
28878

> <Molecular_Formula>
CH4N2O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
60.032363

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  3 15  1  0
  4 16  1  0
 13 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  1 25  1  0
  2 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  7 27  1  0
 14 27  2  0
  6 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 14 33  1  0
 15 34  2  0
 15 35  1  0
 16 36  2  0
 18 37  1  1
 20 38  1  1
 23 39  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 16 55  1  0
M  CHG  4  33  -1  35  -1  39  -1  40  -1
M  END
> <Source_Id>
C00091

> <Synonyms>
Succinyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CCC(=O)[O-])[O-])[O-]

> <MMDid>
28879

> <Molecular_Formula>
C25H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
863.097764

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  2  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C00092
M_g6p_c
M_g6p_r

> <Synonyms>
D-Glucose 6-phosphate
D-Glucose 6-phosphate
D-Glucose 6-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucose 6-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H](O)[C@@H](O)C=O

> <MMDid>
28880

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  1
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00093
M_glyc3p_c
M_glyc3p_m

> <Synonyms>
sn-Glycerol 3-phosphate
Glycerol 3-phosphate
Glycerol 3-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
sn-Glycerol 3-phosphate

> <Canonical_Smiles>
OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
28881

> <Molecular_Formula>
C3H8O6P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
171.005303

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  1 22  1  0
  7 23  1  1
  8 24  1  1
  9 25  1  1
 10 26  1  1
 11 27  1  1
 13 28  1  0
  2 33  1  0
  5 34  1  0
 14 34  1  0
  4 35  1  0
 15 35  1  0
 15 36  1  1
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
C00096
M_gdpmann_c

> <Synonyms>
GDPmannose
GDP-D-mannose

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
GDPmannose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
28882

> <Molecular_Formula>
C16H25N5O16P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.077159

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  4 15  1  0
 13 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
  3 24  1  0
 10 24  1  0
 19 24  1  0
 20 25  1  0
  7 26  1  0
 14 26  2  0
  6 27  1  0
 22 27  2  0
 11 28  2  0
 20 28  1  0
 11 29  1  0
 21 29  2  0
 12 30  2  0
 16 30  1  0
 12 31  1  0
 21 31  1  0
 23 31  1  1
 14 32  1  0
 15 33  2  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 23 46  1  0
 18 47  1  1
 37 49  1  0
 38 49  1  0
 39 49  2  0
 47 49  1  0
 40 50  1  0
 41 50  2  0
 44 50  1  0
 48 50  1  0
 42 51  1  0
 43 51  2  0
 45 51  1  0
 48 51  1  0
  8 52  1  0
 15 52  1  0
M  CHG  3  32  -1  36  -1  37  -1
M  END
> <Source_Id>
C00100
M_ppcoa_c
M_ppcoa_m
M_ppcoa_x

> <Synonyms>
Propanoyl-CoA
Propanoyl-CoA
Propanoyl-CoA
Propanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Propanoyl-CoA

> <Canonical_Smiles>
CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28883

> <Molecular_Formula>
C24H37N7O17P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
820.116308

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
C00101

> <Synonyms>
Tetrahydrofolate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(NCC2CNC3=C(N2)C(=NC(=N)N3)[O-])cc1

> <MMDid>
28884

> <Molecular_Formula>
C19H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
443.154235

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  7 16  1  1
  9 17  1  0
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  CHG  3  17  -1  18  -1  19  -1
M  END
> <Source_Id>
C00104
M_idp_c
M_idp_e
M_idp_m
M_idp_n

> <Synonyms>
IDP
IDP
IDP
IDP
IDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
IDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])n2cnc3c([O-])ncnc23

> <MMDid>
28885

> <Molecular_Formula>
C10H11N4O11P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
424.988313

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 19  1  0
  4 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C00105
M_ump_c
M_ump_e
M_ump_g
M_ump_l
M_ump_m
M_ump_n
M_ump_r

> <Synonyms>
UMP
UMP
UMP
UMP
UMP
UMP
UMP
UMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
UMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)[O-]

> <MMDid>
28886

> <Molecular_Formula>
C9H12N2O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
323.027496

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
M  END
> <Source_Id>
C00106
M_ura_c
M_ura_e
D00027

> <Synonyms>
Uracil
Uracil
Uracil
Uracil (JAN/USAN)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Uracil

> <Canonical_Smiles>
Oc1ccnc(O)n1

> <MMDid>
28887

> <Molecular_Formula>
C4H4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.027278

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 19  1  0
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
C00110

> <Synonyms>
Dolichyl phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)[O-])CCC=C(C)CCC=C(C)C

> <MMDid>
28888

> <Molecular_Formula>
C15H28O4P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
303.171973

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  3  5  2  0
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00111
M_dhap_c

> <Synonyms>
Glycerone phosphate
Dihydroxyacetone phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glycerone phosphate

> <Canonical_Smiles>
OCC(=O)COP(=O)(O)[O-]

> <MMDid>
28889

> <Molecular_Formula>
C3H6O6P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
168.989653

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 21  1  0
  4 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  CHG  3  15  -1  16  -1  17  -1
M  END
> <Source_Id>
C00112
M_cdp_c
M_cdp_m
M_cdp_n

> <Synonyms>
CDP
CDP
CDP
CDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
CDP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=N)N=C2[O-]

> <MMDid>
28890

> <Molecular_Formula>
C9H12N3O11P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
399.993064

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  2  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00117

> <Synonyms>
D-Ribose 5-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Ribose 5-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@@H](O)C=O

> <MMDid>
28891

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  2  0
  3  5  1  1
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  END
> <Source_Id>
C00118

> <Synonyms>
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)C=O

> <MMDid>
28892

> <Molecular_Formula>
C3H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.998027

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  4  7  1  1
  1 16  1  0
  2 17  1  0
  5 17  1  0
  5 18  1  1
  8 20  1  0
  9 20  1  0
 10 20  2  0
 16 20  1  0
 11 21  1  0
 12 21  1  0
 13 21  2  0
 19 21  1  0
 14 22  1  0
 15 22  2  0
 18 22  1  0
 19 22  1  0
M  CHG  4   8  -1   9  -1  11  -1  12  -1
M  END
> <Source_Id>
C00119
M_prpp_c

> <Synonyms>
5-Phospho-alpha-D-ribose 1-diphosphate
5-Phospho-alpha-D-ribose 1-diphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Phospho-alpha-D-ribose 1-diphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)([O-])[O-])O[C@@H]1COP(=O)([O-])[O-]

> <MMDid>
28893

> <Molecular_Formula>
C5H9O14P3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
385.918325

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  1
 10 12  1  0
  8 13  2  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  7 16  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C00120
M_btn_c
M_btn_e
M_btn_m
M_btn_n

> <Synonyms>
Biotin
Biotin
Biotin
Biotin
Biotin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Biotin

> <Canonical_Smiles>
OC1=N[C@H]2CS[C@@H](CCCCC(=O)[O-])[C@H]2N1

> <MMDid>
28894

> <Molecular_Formula>
C10H15N2O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
243.07979

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source_Id>
C00122
M_fum_c
M_fum_m

> <Synonyms>
Fumarate
Fumarate
Fumarate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Fumarate

> <Canonical_Smiles>
[O-]C(=O)C=CC(=O)[O-]

> <MMDid>
28895

> <Molecular_Formula>
C4H2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
113.994212

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 19 25  2  0
 10 26  1  0
 20 26  2  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
 19 29  1  0
 14 30  2  0
 20 30  1  0
 13 31  1  0
 21 31  2  0
 15 32  2  0
 22 32  1  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  1  0
 14 35  1  0
 15 36  1  0
 11 37  1  0
 12 38  1  0
 21 39  1  0
 23 39  1  0
 36 39  2  0
 22 40  2  0
 24 40  1  0
 35 40  1  0
 27 41  1  0
 28 42  1  0
 27 43  1  0
 28 44  1  0
  7 45  1  0
 41 45  1  0
  8 46  1  0
 42 46  2  0
 29 47  1  0
 33 47  1  0
 30 48  1  0
 34 48  2  0
 31 49  1  0
 36 49  1  0
 32 50  1  0
 35 50  2  0
 37 51  2  0
 37 52  1  0
 38 53  2  0
 38 54  1  0
 41 55  2  0
 42 56  1  0
 17 57  1  0
 23 57  1  0
 18 58  1  0
 24 58  1  0
M  CHG  3  45  -1  52  -1  59   5
M  END
> <Source_Id>
C00125

> <Synonyms>
Ferricytochrome c

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ferricytochrome c

> <Canonical_Smiles>
[Fe+5].C[N-]C(=O)C(N)CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=C5C(C)SCC(N)C(=NC)O)C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)[O-]

> <MMDid>
28896

> <Molecular_Formula>
C42H52FeN8O6S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
882.2863858

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 19 25  2  0
 10 26  1  0
 20 26  2  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
 19 29  1  0
 14 30  2  0
 20 30  1  0
 13 31  1  0
 21 31  2  0
 15 32  2  0
 22 32  1  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  1  0
 14 35  1  0
 15 36  1  0
 11 37  1  0
 12 38  1  0
 21 39  1  0
 23 39  1  0
 36 39  2  0
 22 40  2  0
 24 40  1  0
 35 40  1  0
 27 41  1  0
 28 42  1  0
 27 43  1  0
 28 44  1  0
  7 45  1  0
 41 45  1  0
  8 46  1  0
 42 46  2  0
 29 47  1  0
 33 47  1  0
 30 48  1  0
 34 48  2  0
 31 49  1  0
 36 49  1  0
 32 50  1  0
 35 50  2  0
 37 51  2  0
 37 52  1  0
 38 53  2  0
 38 54  1  0
 41 55  2  0
 42 56  1  0
 17 57  1  0
 23 57  1  0
 18 58  1  0
 24 58  1  0
M  CHG  2  45  -1  52  -1
M  END
> <Source_Id>
C00126

> <Synonyms>
Ferrocytochrome c

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ferrocytochrome c

> <Canonical_Smiles>
[Fe+4].C[N-]C(=O)C(N)CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=C5C(C)SCC(N)C(=NC)O)C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)[O-]

> <MMDid>
28897

> <Molecular_Formula>
C42H52FeN8O6S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
882.2858368

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  9  1  0
  2 10  1  0
 11  7  1  1
 12  8  1  1
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
 11 17  1  0
 12 18  1  0
  9 19  1  0
 10 20  1  0
  9 21  1  1
 10 22  1  1
  5 23  1  0
 17 23  2  0
  6 24  1  0
 18 24  2  0
 11 25  1  0
 13 25  2  0
 12 26  1  0
 14 26  2  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  2  0
 19 36  1  0
 20 37  2  0
 20 38  1  0
  7 39  1  0
  8 40  1  0
 39 40  1  0
M  CHG  2  27  -1  28  -1
M  END
> <Source_Id>
C00127
M_gthox_c
M_gthox_e
M_gthox_m

> <Synonyms>
Oxidized glutathione
Oxidized glutathione
Oxidized glutathione
Oxidized glutathione

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Oxidized glutathione

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)C(=NCC(=O)O)O)[O-])C(=O)O

> <MMDid>
28898

> <Molecular_Formula>
C20H30N6O12S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
610.135218

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  7  1  0
  4  8  1  0
  5  9  1  0
 10  6  1  1
  2 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 14 15  1  0
 12 16  1  0
 16 13  1  1
 15 17  1  0
  4 20  1  0
 18 20  1  0
 11 21  2  0
  7 22  2  0
 12 22  1  1
 11 23  1  0
 19 23  2  0
  3 24  1  0
 17 24  1  1
 19 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
 13 29  1  0
 14 30  1  1
 15 31  1  1
 18 32  2  0
 18 33  1  0
 19 34  1  0
  6 37  1  0
 10 38  1  0
 17 38  1  0
 16 39  1  0
 20 39  1  0
 20 40  1  1
 35 41  1  0
 36 41  2  0
 37 41  1  0
 40 41  1  0
M  END
> <Source_Id>
C00128
M_cmpacna_c
M_cmpacna_g
M_cmpacna_n

> <Synonyms>
CMP-N-acetylneuraminate
CMP-N-acetylneuraminate
CMP-N-acetylneuraminate
CMP-N-acetylneuraminate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
CMP-N-acetylneuraminate

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)C[C@](OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=N)N=C3O)(O[C@H]1C(O)C(O)CO)C(=O)O)O

> <MMDid>
28899

> <Molecular_Formula>
C20H31N4O16P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.147273

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1  5  2  0
  2  5  1  0
  3  5  1  0
  4 11  1  0
  6 13  1  0
  7 13  1  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
M  CHG  3   6  -1   7  -1   9  -1
M  END
> <Source_Id>
C00129
M_ipdp_c
M_ipdp_x

> <Synonyms>
Isopentenyl diphosphate
Isopentenyl diphosphate
Isopentenyl diphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Isopentenyl diphosphate

> <Canonical_Smiles>
CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]

> <MMDid>
28900

> <Molecular_Formula>
C5H9O7P2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
242.980707

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  5 16  1  1
  2 24  1  0
  6 25  1  0
  7 25  1  0
 17 28  1  0
 18 28  1  0
 19 28  2  0
 26 28  1  0
 20 29  1  0
 21 29  2  0
 24 29  1  0
 27 29  1  0
 22 30  1  0
 23 30  2  0
 26 30  1  0
 27 30  1  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END
> <Source_Id>
C00131
M_datp_c
M_datp_m
M_datp_n

> <Synonyms>
dATP
dATP
dATP
dATP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dATP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3

> <MMDid>
28901

> <Molecular_Formula>
C10H12N5O12P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
486.96734

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  CHG  2   5   1   6   1
M  END
> <Source_Id>
C00134
M_ptrc_c
M_ptrc_m

> <Synonyms>
Putrescine
Putrescine
Putrescine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Putrescine

> <Canonical_Smiles>
[NH3+]CCCC[NH3+]

> <MMDid>
28902

> <Molecular_Formula>
C4H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
90.116796

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  5  7  1  1
  2  8  1  0
  3  8  2  0
  3  9  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
M  END
> <Source_Id>
C00135
M_his_DASH_L_c
M_his_DASH_L_e
DB00117

> <Synonyms>
L-Histidine
L-Histidine
L-Histidine
L-Histidine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
L-Histidine

> <Canonical_Smiles>
N[C@@H](Cc1cnc[nH]1)C(=O)O

> <MMDid>
28903

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 14 10  1  1
  6 15  1  0
  5 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 11 25  1  0
 20 25  1  0
 21 26  1  0
  8 27  1  0
 15 27  2  0
  7 28  1  0
 23 28  2  0
 12 29  2  0
 21 29  1  0
 12 30  1  0
 22 30  2  0
 13 31  2  0
 17 31  1  0
 13 32  1  0
 22 32  1  0
 24 32  1  1
 15 33  1  0
 16 34  2  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 24 47  1  0
 19 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  9 53  1  0
 16 53  1  0
M  CHG  3  33  -1  37  -1  38  -1
M  END
> <Source_Id>
C00136
M_btcoa_m

> <Synonyms>
Butanoyl-CoA
Butanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Butanoyl-CoA

> <Canonical_Smiles>
CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28904

> <Molecular_Formula>
C25H39N7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
834.131958

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  1  0
  5  9  1  0
  2 10  2  0
  3 11  1  0
  4 12  2  0
  6 13  1  1
  7 14  1  1
  8 15  1  1
M  END
> <Source_Id>
C00140

> <Synonyms>
N-Acetyl-D-glucosamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
28905

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C00144

> <Synonyms>
GMP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
GMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
28906

> <Molecular_Formula>
C10H13N5O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
362.049628

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  7  2  0
  3  7  1  0
  2  8  2  0
  4  8  1  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  5 10  1  0
M  END
> <Source_Id>
C00147
M_ade_c
M_ade_e
M_ade_l
D00034

> <Synonyms>
Adenine
Adenine
Adenine
Adenine
Adenine (JAN/USP)
 Leucon (TN)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Adenine

> <Canonical_Smiles>
Nc1nc[nH]c2ncnc12

> <MMDid>
28907

> <Molecular_Formula>
C5H5N5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.054495

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
C00149
M_mal_DASH_L_c
M_mal_DASH_L_m

> <Synonyms>
(S)-Malate
L-Malate
L-Malate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Malate

> <Canonical_Smiles>
O[C@@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
28908

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
132.004777

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  END
> <Source_Id>
C00152
M_asn_DASH_L_c
M_asn_DASH_L_e
M_asn_DASH_L_m

> <Synonyms>
L-Asparagine
L-Asparagine
L-Asparagine
L-Asparagine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Asparagine

> <Canonical_Smiles>
N[C@@H](CC(=N)O)C(=O)O

> <MMDid>
28909

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  3  8  2  0
  4  8  1  0
  6  9  1  0
M  END
> <Source_Id>
C00153
M_ncam_c
M_ncam_e
D00036

> <Synonyms>
Nicotinamide
Nicotinamide
Nicotinamide
Nicotinamide (JP15/INN)
 Niacinamide (USP)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Nicotinamide

> <Canonical_Smiles>
OC(=N)c1cccnc1

> <MMDid>
28910

> <Molecular_Formula>
C6H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.048013

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  1
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  3  45  -1  49  -1  50  -1
M  END
> <Source_Id>
C00154
M_pmtcoa_c
M_pmtcoa_m
M_pmtcoa_x

> <Synonyms>
Palmitoyl-CoA
Palmitoyl-CoA (n-C16:0CoA)
Palmitoyl-CoA (n-C16:0CoA)
Palmitoyl-CoA (n-C16:0CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Palmitoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28911

> <Molecular_Formula>
C37H63N7O17P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1002.319758

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
C00158
M_cit_c
M_cit_e
M_cit_m

> <Synonyms>
Citrate
Citrate
Citrate
Citrate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Citrate

> <Canonical_Smiles>
OC(=O)C(O)(CC(=O)[O-])CC(=O)[O-]

> <MMDid>
28912

> <Molecular_Formula>
C6H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
190.010257

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C00160
M_glyclt_c
M_glyclt_m
M_glyclt_x

> <Synonyms>
Glycolate
Glycolate
Glycolate
Glycolate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glycolate

> <Canonical_Smiles>
OCC(=O)[O-]

> <MMDid>
28913

> <Molecular_Formula>
C2H3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
75.007671

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C00163
M_ppa_c
M_ppa_m

> <Synonyms>
Propanoate
Propionate (n-C3:0)
Propionate (n-C3:0)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Propanoate

> <Canonical_Smiles>
CCC(=O)[O-]

> <MMDid>
28914

> <Molecular_Formula>
C3H5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
73.028406

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C00166
M_phpyr_c
M_phpyr_m

> <Synonyms>
Phenylpyruvate
Phenylpyruvate
Phenylpyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phenylpyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=O)Cc1ccccc1

> <MMDid>
28915

> <Molecular_Formula>
C9H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
163.038971

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  1
 10 14  1  0
  5 16  2  0
 15 16  1  0
  2 17  1  0
 12 17  1  1
 15 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 13 24  2  0
 13 25  1  0
 15 26  2  0
  3 31  1  0
  4 32  1  0
 12 32  1  0
 11 33  1  0
 14 33  1  0
 14 34  1  1
 27 36  1  0
 28 36  2  0
 31 36  1  0
 35 36  1  0
 29 37  1  0
 30 37  2  0
 34 37  1  0
 35 37  1  0
M  CHG  3  18  -1  25  -1  27  -1
M  END
> <Source_Id>
C00167
M_udpglcur_c
M_udpglcur_g
M_udpglcur_r

> <Synonyms>
UDPglucuronate
UDP-D-glucuronate
UDP-D-glucuronate
UDP-D-glucuronate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDPglucuronate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-]

> <MMDid>
28916

> <Molecular_Formula>
C15H19N2O18P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
577.00917

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  3  7  2  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00168
M_hpyr_c
M_hpyr_x

> <Synonyms>
Hydroxypyruvate
Hydroxypyruvate
Hydroxypyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxypyruvate

> <Canonical_Smiles>
OCC(=O)C(=O)[O-]

> <MMDid>
28917

> <Molecular_Formula>
C3H3O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.002586

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  4  8  1  0
  5  8  1  0
  6  8  2  0
  7  8  1  0
M  CHG  2   3  -1   4  -1
M  END
> <Source_Id>
C00169

> <Synonyms>
Carbamoyl phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Carbamoyl phosphate

> <Canonical_Smiles>
OP(=O)([O-])OC(=N)[O-]

> <MMDid>
28918

> <Molecular_Formula>
CH2NO5P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
138.965963

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  2  0
  3  4  1  0
  2  6  1  0
  5  6  2  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C00178
M_thym_c
M_thym_e

> <Synonyms>
Thymine
Thymine
Thymine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thymine

> <Canonical_Smiles>
Cc1cnc(O)nc1O

> <MMDid>
28919

> <Molecular_Formula>
C5H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.042928

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
  5  9  1  0
M  CHG  2   6   1   7   1
M  END
> <Source_Id>
C00179
M_agm_m

> <Synonyms>
Agmatine
Agmatine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Agmatine

> <Canonical_Smiles>
NC(=[NH2+])NCCCC[NH3+]

> <MMDid>
28920

> <Molecular_Formula>
C5H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
132.138594

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00180
M_bz_r

> <Synonyms>
Benzoate
Benzoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Benzoate

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1

> <MMDid>
28921

> <Molecular_Formula>
C7H5O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
121.028406

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C00189
M_etha_c

> <Synonyms>
Ethanolamine
Ethanolamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ethanolamine

> <Canonical_Smiles>
[NH3+]CCO

> <MMDid>
28922

> <Molecular_Formula>
C2H8NO

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
62.061138

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  6  1  1  1
  4  7  1  0
  6  7  1  0
  8  5  1  1
  2  9  1  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
  9 16  2  0
 15 16  1  0
  3 17  1  0
 13 17  1  1
 15 17  1  0
  7 18  1  1
  9 19  1  0
 10 20  1  1
 11 21  1  1
 12 22  1  1
 15 23  2  0
  4 28  1  0
 14 28  1  0
  5 29  1  0
  8 30  1  0
 13 30  1  0
 14 31  1  1
 24 33  1  0
 25 33  2  0
 29 33  1  0
 32 33  1  0
 26 34  1  0
 27 34  2  0
 31 34  1  0
 32 34  1  0
M  CHG  2  19  -1  24  -1
M  END
> <Source_Id>
C00190

> <Synonyms>
UDP-D-xylose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
UDP-D-xylose

> <Canonical_Smiles>
C[C@H]1[C@H](O)CO[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])[C@@H]1O

> <MMDid>
28923

> <Molecular_Formula>
C15H22N2O15P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
532.048449

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  1
  3  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  5 10  2  0
  5 11  1  0
  6 12  1  0
  4 13  1  0
  6 13  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C00191
M_glcur_c
M_glcur_l

> <Synonyms>
D-Glucuronate
D-Glucuronate
D-Glucuronate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucuronate

> <Canonical_Smiles>
OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]

> <MMDid>
28924

> <Molecular_Formula>
C6H9O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.034281

$$$$

  SciTegic01210910592D

109117  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Co  0  3
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  1  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  2  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  1  0
 35 50  1  0
 33 51  1  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  2  0
 33 55  2  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  2  0
 39 70  1  0
 38 71  2  0
 55 71  1  0
 42 72  1  0
 50 72  2  0
 54 73  1  0
 56 73  1  1
 51 74  2  0
 62 74  1  0
 28 75  1  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 94 91  1  1
 94 96  1  0
 96 97  1  0
 95 98  2  0
 95 99  1  0
 97100  1  0
 98101  1  0
 92102  2  0
 98102  1  0
 92103  1  0
 99103  2  0
 93104  2  0
 95104  1  0
 93105  1  0
 99105  1  0
100105  1  1
 96106  1  1
 97107  1  1
 94108  1  0
100108  1  0
M  CHG  3  63   1  64   1 109   1
M  RAD  1  91   3
M  END
> <Source_Id>
C00194
M_adocbl_m

> <Synonyms>
Cobamide coenzyme
Adenosylcobalamin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cobamide coenzyme

> <Canonical_Smiles>
[Co+].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)OP(=O)(O)O[
C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@@H]%11O[C@H]([CH])[C@@H](O)[C@H]%11O

> <MMDid>
28925

> <Molecular_Formula>
C72H103CoN18O17P

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1581.6834712

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 16 18  1  0
 18 19  1  0
 17 20  1  0
 19 21  2  0
 20 22  1  0
 23 24  1  0
 21 25  1  0
 24 25  1  0
 22 26  1  0
 24 27  1  0
 26 27  1  0
 23 28  1  0
 25 29  1  1
 26 30  2  0
M  END
> <Source_Id>
C00195

> <Synonyms>
N-Acylsphingosine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acylsphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@H](O)C(CO)NC(=O)CCCCCCC

> <MMDid>
28926

> <Molecular_Formula>
C26H51NO3

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.386894

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  2   6  -1   7  -1
M  END
> <Source_Id>
C00197
M_3pg_c

> <Synonyms>
3-Phospho-D-glycerate
3-Phospho-D-glycerate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Phospho-D-glycerate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])C(=O)[O-]

> <MMDid>
28927

> <Molecular_Formula>
C3H5O7P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
183.976194

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  5 16  1  1
  2 22  1  0
  6 23  1  0
  7 23  1  0
 17 25  1  0
 18 25  1  0
 19 25  2  0
 24 25  1  0
 20 26  1  0
 21 26  2  0
 22 26  1  0
 24 26  1  0
M  CHG  3  17  -1  18  -1  20  -1
M  END
> <Source_Id>
C00206
M_dadp_c
M_dadp_m
M_dadp_n

> <Synonyms>
dADP
dADP
dADP
dADP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dADP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O3

> <MMDid>
28928

> <Molecular_Formula>
C10H12N5O9P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
408.009382

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  4 13  1  0
  6 14  1  1
  9 15  1  0
 10 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
C00214
M_thymd_c
M_thymd_e
M_thymd_l
M_thymd_m

> <Synonyms>
Thymidine
Thymidine
Thymidine
Thymidine
Thymidine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thymidine

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O

> <MMDid>
28929

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
M  CHG  1   2   1
M  END
> <Source_Id>
C00218
M_mma_c

> <Synonyms>
Methylamine
Methylamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Methylamine

> <Canonical_Smiles>
C[NH3+]

> <MMDid>
28930

> <Molecular_Formula>
CH6N

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
32.050573

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C00219
M_arachd_c
M_arachd_e
M_arachd_r

> <Synonyms>
Arachidonate
arachidonic acid
arachidonic acid
arachidonic acid

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Arachidonate

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
28931

> <Molecular_Formula>
C20H31O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
303.231856

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
C00221

> <Synonyms>
beta-D-Glucose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
beta-D-Glucose

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
28932

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  3  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00222
M_msa_m

> <Synonyms>
3-Oxopropanoate
Malonate semialdehyde

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxopropanoate

> <Canonical_Smiles>
[O-]C(=O)CC=O

> <MMDid>
28933

> <Molecular_Formula>
C3H3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
87.007671

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  2  0
 23 26  1  0
 25 26  1  0
 20 27  1  0
 21 27  2  0
 22 27  2  0
 25 27  1  0
M  CHG  2  18  -1  20  -1
M  END
> <Source_Id>
C00224
M_aps_c

> <Synonyms>
Adenylylsulfate
Adenosine 5'-phosphosulfate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Adenylylsulfate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]3O

> <MMDid>
28934

> <Molecular_Formula>
C10H12N5O10PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
425.003155

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  4  8  1  0
  5  8  1  0
  6  8  2  0
  7  8  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
C00227

> <Synonyms>
Acetyl phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Acetyl phosphate

> <Canonical_Smiles>
CC(=O)OP(=O)(O)[O-]

> <MMDid>
28935

> <Molecular_Formula>
C2H4O5P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
138.979088

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C00232
M_sucsal_m

> <Synonyms>
Succinate semialdehyde
Succinic semialdehyde

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Succinate semialdehyde

> <Canonical_Smiles>
[O-]C(=O)CCC=O

> <MMDid>
28936

> <Molecular_Formula>
C4H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
101.023321

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  7 11  1  0
 11  8  1  1
  3 12  2  0
  4 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 11 23  1  0
 15 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  8 27  1  0
  9 27  1  0
 12 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
C00234
M_10fthf_c
M_10fthf_m

> <Synonyms>
10-Formyltetrahydrofolate
10-Formyltetrahydrofolate
10-Formyltetrahydrofolate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
10-Formyltetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(cc1)N(C[C@H]2CNC3=C(N2)C(=NC(=N)N3)[O-])C=O

> <MMDid>
28937

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
471.14915

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4 11  1  0
  6 13  1  0
  7 13  1  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
M  CHG  3   6  -1   7  -1   9  -1
M  END
> <Source_Id>
C00235
M_dmpp_c
M_dmpp_x

> <Synonyms>
Dimethylallyl diphosphate
Dimethylallyl diphosphate
Dimethylallyl diphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dimethylallyl diphosphate

> <Canonical_Smiles>
CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C

> <MMDid>
28938

> <Molecular_Formula>
C5H9O7P2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
242.980707

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
 13 15  1  0
M  CHG  2   6  -1   7  -1
M  END
> <Source_Id>
C00236
M_13dpg_c

> <Synonyms>
3-Phospho-D-glyceroyl phosphate
3-Phospho-D-glyceroyl phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Phospho-D-glyceroyl phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)([O-])[O-])C(=O)OP(=O)(O)O

> <MMDid>
28939

> <Molecular_Formula>
C3H6O10P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
263.942526

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C00239

> <Synonyms>
dCMP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dCMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=[NH2+])N=C2O

> <MMDid>
28940

> <Molecular_Formula>
C9H15N3O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
308.065313

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  1  7  2  0
  2  7  1  0
  1  8  1  0
  3  8  1  0
  3  9  1  0
  5  9  1  0
  4 10  2  0
  5 10  1  0
  4 11  1  0
M  END
> <Source_Id>
C00242
M_gua_c
M_gua_e

> <Synonyms>
Guanine
Guanine
Guanine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Guanine

> <Canonical_Smiles>
OC1=NC(=N)Nc2[nH]cnc12

> <MMDid>
28941

> <Molecular_Formula>
C5H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.04941

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  1
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 11 20  1  1
  4 21  1  0
 11 21  1  0
  3 22  1  0
 12 22  1  0
 10 23  1  1
 12 23  1  1
M  END
> <Source_Id>
C00243
D00046

> <Synonyms>
Lactose
Anhydrous lactose (JP15)
 Lactose, anhydrous (JAN/NF)
 Lactose (TN)

> <Source>
Edinburgh_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Lactose

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
28942

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00246
M_but_c
M_but_e
M_but_m

> <Synonyms>
Butanoic acid
Butyrate (n-C4:0)
Butyrate (n-C4:0)
Butyrate (n-C4:0)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Butanoic acid

> <Canonical_Smiles>
CCCC(=O)[O-]

> <MMDid>
28943

> <Molecular_Formula>
C4H7O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
87.044056

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  2  0
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
C00247

> <Synonyms>
L-Sorbose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-Sorbose

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO

> <MMDid>
28944

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C00249
M_hdca_c
M_hdca_e
M_hdca_r
M_hdca_x

> <Synonyms>
Hexadecanoic acid
Hexadecanoate (n-C16:0)
Hexadecanoate (n-C16:0)
Hexadecanoate (n-C16:0)
Hexadecanoate (n-C16:0)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hexadecanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
28945

> <Molecular_Formula>
C16H31O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
255.231856

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  5  1  0
  6  2  1  1
  4  7  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  2  0
  2 14  1  0
  4 15  1  1
  5 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 10 20  1  1
 11 21  1  1
  3 22  1  0
 12 22  1  1
  6 23  1  0
 12 23  1  0
M  END
> <Source_Id>
C00252

> <Synonyms>
Isomaltose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Isomaltose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
28946

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
  6 22  1  0
 11 23  1  1
 12 24  1  1
 14 25  1  1
 16 26  1  0
 17 27  2  0
M  END
> <Source_Id>
C00255
M_ribflv_c
D00050

> <Synonyms>
Riboflavin
Riboflavin
Riboflavin (JP15/USP/INN)
 Bisulase (TN)

> <Source>
Edinburgh_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Riboflavin

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C)O

> <MMDid>
28947

> <Molecular_Formula>
C17H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.138286

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C00258
M_glyc_DASH_R_c

> <Synonyms>
D-Glycerate
(R)-Glycerate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glycerate

> <Canonical_Smiles>
OC[C@@H](O)C(=O)[O-]

> <MMDid>
28948

> <Molecular_Formula>
C3H5O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
105.018236

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  1  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  5  9  2  0
  5 10  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C00262
M_hxan_c
M_hxan_e
M_hxan_l
M_hxan_x

> <Synonyms>
Hypoxanthine
Hypoxanthine
Hypoxanthine
Hypoxanthine
Hypoxanthine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hypoxanthine

> <Canonical_Smiles>
Oc1ncnc2[nH]c[nH+]c12

> <MMDid>
28949

> <Molecular_Formula>
C5H5N4O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
137.046885

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
C00267

> <Synonyms>
alpha-D-Glucose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-D-Glucose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
28950

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  2  0
  4 12  1  0
  5 12  2  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  0
  8 17  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C00268
M_dhbpt_c

> <Synonyms>
Dihydrobiopterin
6,7-Dihydrobiopterin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dihydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1CN=C2NC(=[NH2+])N=C(O)C2=N1

> <MMDid>
28951

> <Molecular_Formula>
C9H14N5O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
240.110214

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  2 11  1  0
 10 11  1  0
  4 12  2  0
  7 12  1  1
  3 13  1  0
  4 14  1  0
  5 15  1  1
  6 16  1  1
  8 17  1  1
 10 18  2  0
 10 19  1  0
 11 20  1  0
  9 21  1  1
 11 21  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C00270
M_acnam_c
M_acnam_l
M_acnam_n

> <Synonyms>
N-Acetylneuraminate
N-Acetylneuraminate
N-Acetylneuraminate
N-Acetylneuraminate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylneuraminate

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O)[O-]

> <MMDid>
28952

> <Molecular_Formula>
C11H18NO9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
308.09761

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  0
  8 17  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C00272
M_thbpt_c
M_thbpt_n

> <Synonyms>
Tetrahydrobiopterin
Tetrahydrobiopterin
Tetrahydrobiopterin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tetrahydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1CNC2=C(N1)C(=NC(=[NH2+])N2)O

> <MMDid>
28953

> <Molecular_Formula>
C9H16N5O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
242.125864

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  1  0
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
C00275

> <Synonyms>
D-Mannose 6-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Mannose 6-phosphate

> <Canonical_Smiles>
OC1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
28954

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
  1  5  2  0
  3  6  1  1
  4  7  1  1
  2 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C00279
M_e4p_c

> <Synonyms>
D-Erythrose 4-phosphate
D-Erythrose 4-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Erythrose 4-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])[C@@H](O)C=O

> <MMDid>
28955

> <Molecular_Formula>
C4H8O7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
199.000218

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 25  1  0
  5 26  1  0
  6 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  CHG  2  17  -1  18  -1
M  END
> <Source_Id>
C00286
M_dgtp_c
M_dgtp_m
M_dgtp_n

> <Synonyms>
dGTP
dGTP
dGTP
dGTP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dGTP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
28956

> <Molecular_Formula>
C10H14N5O13P3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
504.979003

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  2   3  -1   4  -1
M  END
> <Source_Id>
C00288
M_h2co3_c
M_h2co3_m
M_hco3_c
M_hco3_e
M_hco3_m

> <Synonyms>
HCO3-
carbonic acid
carbonic acid
Bicarbonate
Bicarbonate
Bicarbonate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
HCO3-

> <Canonical_Smiles>
[O-]C(=O)[O-]

> <MMDid>
28957

> <Molecular_Formula>
CO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
59.983647

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  0
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
C00293
D00009

> <Synonyms>
Glucose
Glucose (JP15)
 D-Glucose

> <Source>
Edinburgh_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Glucose

> <Canonical_Smiles>
OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
28958

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  2  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
C00299
M_uri_c
M_uri_e
M_uri_l
M_uri_m
M_uri_n

> <Synonyms>
Uridine
Uridine
Uridine
Uridine
Uridine
Uridine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Uridine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)O

> <MMDid>
28959

> <Molecular_Formula>
C9H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.069538

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  2  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  3 17  2  0
 12 17  1  0
  3 18  1  0
 13 18  2  0
  4 19  2  0
  7 19  1  0
  4 20  1  0
 13 20  1  0
 14 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
 15 25  1  1
  1 30  1  0
  2 31  1  0
  5 32  1  0
 14 32  1  0
  6 33  1  0
 15 33  1  0
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 31 36  1  0
 34 36  1  0
M  CHG  2  26  -1  28  -1
M  END
> <Source_Id>
C00301
M_adprib_c
M_adprib_e
M_adprib_m

> <Synonyms>
ADPribose
ADPribose
ADPribose
ADPribose

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
ADPribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
28960

> <Molecular_Formula>
C15H21N5O14P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
557.054931

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  2  0
 25 31  1  0
 27 31  1  0
 29 31  1  0
M  CHG  3  18   1  21  -1  25  -1
M  END
> <Source_Id>
C00307
M_cdpchol_c

> <Synonyms>
CDPcholine
CDPcholine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CDPcholine

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
28961

> <Molecular_Formula>
C14H25N4O11P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
487.098961

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
M  CHG  2   8  -1  11  -1
M  END
> <Source_Id>
C00311
M_icit_c
M_icit_m
M_icit_x

> <Synonyms>
Isocitrate
Isocitrate
Isocitrate
Isocitrate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Isocitrate

> <Canonical_Smiles>
OC(C(CC(=O)[O-])C(=O)[O-])C(=O)O

> <MMDid>
28962

> <Molecular_Formula>
C6H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
190.010257

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
M  CHG  3   8   1   9   1  10   1
M  END
> <Source_Id>
C00315
M_spmd_c

> <Synonyms>
Spermidine
Spermidine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Spermidine

> <Canonical_Smiles>
[NH3+]CCCC[NH2+]CCC[NH3+]

> <MMDid>
28963

> <Molecular_Formula>
C7H22N3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
148.183019

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  1  1
M  CHG  1  19   1
M  END
> <Source_Id>
C00319
M_sphings_c
M_sphings_r

> <Synonyms>
Sphingosine
Sphingosine
Sphingosine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphingosine

> <Canonical_Smiles>
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H]([NH3+])CO

> <MMDid>
28964

> <Molecular_Formula>
C18H38NO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
300.290803

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  2   1  -1   2  -1
M  END
> <Source_Id>
C00320
C05529
M_tsul_c
M_tsul_e
M_tsul_m

> <Synonyms>
Thiosulfate
H2S2O3
Thiosulfate
Thiosulfate
Thiosulfate

> <Source>
Edinburgh_SBML
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thiosulfate

> <Canonical_Smiles>
[O-]S(=O)(=S)[O-]

> <MMDid>
28965

> <Molecular_Formula>
O3S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
111.927789

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
C00322
M_2oxoadp_c
M_2oxoadp_m

> <Synonyms>
2-Oxoadipate
2-Oxoadipate
2-Oxoadipate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Oxoadipate

> <Canonical_Smiles>
[O-]C(=O)CCCC(=O)C(=O)[O-]

> <MMDid>
28966

> <Molecular_Formula>
C6H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
158.020427

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  7 22  1  1
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 13 27  1  0
  2 32  1  0
  4 33  1  0
 15 33  1  0
  5 34  1  0
 14 34  1  0
 15 35  1  0
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  CHG  2  27  -1  28  -1
M  END
> <Source_Id>
C00325

> <Synonyms>
GDP-L-fucose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
GDP-L-fucose

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)[O-])[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
28967

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
587.065496

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  3  9  1  0
  6  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
M  END
> <Source_Id>
C00327
M_citr_DASH_L_c
M_citr_DASH_L_m

> <Synonyms>
L-Citrulline
L-Citrulline
L-Citrulline

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Citrulline

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)O)C(=O)O

> <MMDid>
28968

> <Molecular_Formula>
C6H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.095692

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  4  1  0
  3  5  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  1
  1  8  1  0
  4  9  1  1
  5 10  1  1
  6 11  1  0
  2 12  1  0
  6 12  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C00329

> <Synonyms>
D-Glucosamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Glucosamine

> <Canonical_Smiles>
[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <MMDid>
28969

> <Molecular_Formula>
C6H14NO5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
180.087748

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  2 16  1  0
  4 17  1  1
  9 18  1  0
  5 19  1  0
  6 19  1  0
M  CHG  2  11   1  12   1
M  END
> <Source_Id>
C00330
M_dgsn_c
M_dgsn_l
M_dgsn_m

> <Synonyms>
Deoxyguanosine
Deoxyguanosine
Deoxyguanosine
Deoxyguanosine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyguanosine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2c[nH+]c3C(=NC(=[NH2+])Nc23)O

> <MMDid>
28970

> <Molecular_Formula>
C10H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
269.113503

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  1  0
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  2  0
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  CHG  3  34  -1  38  -1  39  -1
M  END
> <Source_Id>
C00332
M_aacoa_c
M_aacoa_m
M_aacoa_x

> <Synonyms>
Acetoacetyl-CoA
Acetoacetyl-CoA
Acetoacetyl-CoA
Acetoacetyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Acetoacetyl-CoA

> <Canonical_Smiles>
CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28971

> <Molecular_Formula>
C25H37N7O18P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
848.111223

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  1
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  END
> <Source_Id>
C00337

> <Synonyms>
(S)-Dihydroorotate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Dihydroorotate

> <Canonical_Smiles>
OC(=O)[C@@H]1CC(=NC(=N1)O)O

> <MMDid>
28972

> <Molecular_Formula>
C5H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.032758

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  1
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  2  0
  6 12  1  0
  1 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  CHG  2  12  -1  13  -1
M  END
> <Source_Id>
C00345
M_6pgc_c
M_6pgc_r

> <Synonyms>
6-Phospho-D-gluconate
6-Phospho-D-gluconate
6-Phospho-D-gluconate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-Phospho-D-gluconate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
28973

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
274.007889

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C00349
M_2mop_m

> <Synonyms>
2-Methyl-3-oxopropanoate
2-Methyl-3-oxopropanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methyl-3-oxopropanoate

> <Canonical_Smiles>
CC(C=O)C(=O)[O-]

> <MMDid>
28974

> <Molecular_Formula>
C4H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
101.023321

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  6 10  1  1
  1 17  1  0
  2 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
C00354
M_fdp_c

> <Synonyms>
D-Fructose 1,6-bisphosphate
D-Fructose 1,6-bisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Fructose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
28975

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 14 10  1  1
  4 15  1  0
  8 16  1  0
  9 17  1  0
 14 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 21 26  1  0
 27  3  1  1
  8 27  1  0
  9 27  1  0
 22 28  1  0
  6 29  1  0
 15 29  2  0
  5 30  1  0
 24 30  2  0
 12 31  2  0
 22 31  1  0
 12 32  1  0
 23 32  2  0
 13 33  2  0
 18 33  1  0
 13 34  1  0
 23 34  1  0
 25 34  1  1
 15 35  1  0
 16 36  2  0
 16 37  1  0
 17 38  2  0
 19 39  1  1
 21 40  1  1
 24 41  1  0
 27 42  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 25 52  1  0
 20 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
  7 58  1  0
 17 58  1  0
M  CHG  4  35  -1  37  -1  41  -1  43  -1
M  END
> <Source_Id>
C00356
M_hmgcoa_c
M_hmgcoa_m
M_hmgcoa_r
M_hmgcoa_x

> <Synonyms>
(S)-3-Hydroxy-3-methylglutaryl-CoA
Hydroxymethylglutaryl-CoA
Hydroxymethylglutaryl-CoA
Hydroxymethylglutaryl-CoA
Hydroxymethylglutaryl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxy-3-methylglutaryl-CoA

> <Canonical_Smiles>
C[C@](O)(CC(=O)[O-])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28976

> <Molecular_Formula>
C27H40N7O20P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
907.123979

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  3 10  1  0
  6 11  1  1
  7 12  1  1
  8 13  1  1
  2 17  1  0
  4 18  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00357
M_acgam6p_c

> <Synonyms>
N-Acetyl-D-glucosamine 6-phosphate
N-Acetyl-D-glucosamine 6-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 6-phosphate

> <Canonical_Smiles>
CC(=N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O)[O-]

> <MMDid>
28977

> <Molecular_Formula>
C8H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
300.047897

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  3 12  2  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  2  0
  8 14  1  0
  4 15  1  0
  7 15  1  1
 10 15  1  0
  5 16  1  1
  2 20  1  0
  6 21  1  0
  7 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
C00360
M_damp_c
M_damp_l

> <Synonyms>
dAMP
dAMP
dAMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dAMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3C[C@H](O)[C@@H](COP(=O)(O)[O-])O3

> <MMDid>
28978

> <Molecular_Formula>
C10H13N5O6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
330.059798

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 23  1  0
  5 24  1  0
  6 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  CHG  3  17  -1  18  -1  19  -1
M  END
> <Source_Id>
C00361
M_dgdp_c
M_dgdp_m
M_dgdp_n

> <Synonyms>
dGDP
dGDP
dGDP
dGDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dGDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
28979

> <Molecular_Formula>
C10H12N5O10P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
424.004297

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 21  1  0
  5 22  1  0
  6 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
C00362

> <Synonyms>
dGMP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dGMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
28980

> <Molecular_Formula>
C10H13N5O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
346.054713

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  1  0
 10 15  2  0
  4 21  1  0
  7 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  CHG  3  14  -1  16  -1  17  -1
M  END
> <Source_Id>
C00363
M_dtdp_c
M_dtdp_m
M_dtdp_n

> <Synonyms>
dTDP
dTDP
dTDP
dTDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dTDP

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])[O-])O2)C(=O)N=C1[O-]

> <MMDid>
28981

> <Molecular_Formula>
C10H13N2O11P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
398.997815

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  1  0
 10 15  2  0
  4 19  1  0
  7 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C00364
M_dtmp_c
M_dtmp_l
M_dtmp_m

> <Synonyms>
dTMP
dTMP
dTMP
dTMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dTMP

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N=C1[O-]

> <MMDid>
28982

> <Molecular_Formula>
C10H14N2O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
321.048231

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  1
  7 13  1  0
  9 14  2  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C00365
M_dump_c
M_dump_m
M_dump_n

> <Synonyms>
dUMP
dUMP
dUMP
dUMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dUMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)[O-]

> <MMDid>
28983

> <Molecular_Formula>
C9H12N2O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
307.032581

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  4  7  1  0
  2  8  1  0
  5  8  2  0
  3  9  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00366
M_urate_x

> <Synonyms>
Urate
Urate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Urate

> <Canonical_Smiles>
Oc1nc([O-])c2nc(O)[nH]c2n1

> <MMDid>
28984

> <Molecular_Formula>
C5H3N4O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.019967

$$$$

  SciTegic01210910592D

 70 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
 10 11  1  0
  6 13  1  0
  9 13  1  0
  5 14  1  0
  8 15  1  0
 14 15  1  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 16 20  1  0
 17 21  1  0
 20 22  1  0
  7 23  1  0
  8 24  1  0
 18 25  1  0
 19 26  1  0
  4 27  1  0
  7 27  1  0
  8 28  1  0
  2 29  1  0
  4 30  2  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 21 35  1  0
 21 36  2  0
 22 37  1  0
 22 38  2  0
 23 39  1  0
  3 55  1  0
  6 56  1  0
 23 56  1  0
  5 57  1  0
 24 57  1  0
 13 58  1  0
 26 58  1  0
 14 59  1  0
 25 59  1  0
 16 60  1  0
 24 60  1  0
 17 61  1  0
 25 61  1  0
 20 62  1  0
 26 62  1  0
 15 63  1  0
 18 64  1  0
 19 65  1  0
 28 66  1  0
 40 66  1  0
 41 66  2  0
 42 66  2  0
 43 67  1  0
 44 67  2  0
 45 67  2  0
 55 67  1  0
 46 68  1  0
 47 68  2  0
 48 68  2  0
 63 68  1  0
 49 69  1  0
 50 69  2  0
 51 69  2  0
 64 69  1  0
 52 70  1  0
 53 70  2  0
 54 70  2  0
 65 70  1  0
M  END
> <Source_Id>
C00374
DB00407
DB01109
DB01225
DB05287

> <Synonyms>
Heparin
Ardeparin
Heparin
Enoxaparin
unfractionated heparin tablets

> <Source>
Edinburgh_SBML
DrugBank
DrugBank
DrugBank
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug
Drug
Drug

> <PreferredName>
Heparin

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(=O)(=O)O)C(=O)O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(=O)O)C1O

> <MMDid>
28985

> <Molecular_Formula>
C26H42N2O37S5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1134.007008

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  2  0
 11 16  1  0
  2 17  1  0
  9 17  1  0
 13 17  2  0
  3 18  1  0
 10 18  1  0
 12 19  1  0
 18 19  2  0
  4 20  1  0
  5 20  1  0
 14 20  1  0
 19 20  1  0
 15 21  2  0
M  END
> <Source_Id>
C00376
C02110
CE5575
CE5589
M_retinal_DASH_11_DASH_cis_c
M_retinal_DASH_cis_DASH_13_c
M_retinal_DASH_cis_DASH_9_c
M_retinal_c

> <Synonyms>
Retinal
11-cis-Retinal
9-cis-retinal
13-cis-retinal
cis-11-retinal
cis-13-retinal
cis-9-retinal
Retinal

> <Source>
Edinburgh_SBML
Edinburgh_SBML
Edinburgh_SBML
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Retinal

> <Canonical_Smiles>
CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <MMDid>
28986

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 17  1  0
  7 18  1  0
 11 18  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
C00378
M_thm_c
M_thm_e

> <Synonyms>
Thiamin
Thiamin
Thiamin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thiamin

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCO)c2C)C(=N)N1

> <MMDid>
28987

> <Molecular_Formula>
C12H17N4OS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
265.112856

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 16  1  0
M  END
> <Source_Id>
C00381

> <Synonyms>
Dolichol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichol

> <Canonical_Smiles>
CC(CCO)CCC=C(C)CCC=C(C)C

> <MMDid>
28988

> <Molecular_Formula>
C15H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.214015

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  6  2  0
  2  6  1  0
  1  7  1  0
  3  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  5 11  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C00385
M_xan_c
M_xan_x

> <Synonyms>
Xanthine
Xanthine
Xanthine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Xanthine

> <Canonical_Smiles>
Oc1nc(O)c2[nH+]c[nH]c2n1

> <MMDid>
28989

> <Molecular_Formula>
C5H5N4O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
153.0418

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  7  3  1  1
  1  8  1  0
  7  9  1  0
  2 10  1  0
  4 11  1  0
  5 11  2  0
  5 12  1  0
  6 12  1  0
  7 13  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
M  END
> <Source_Id>
C00386
M_carn_c

> <Synonyms>
Carnosine
L-Carnosine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Carnosine

> <Canonical_Smiles>
NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O

> <MMDid>
28990

> <Molecular_Formula>
C9H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.106591

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  1 16  1  0
  5 17  1  1
  6 18  1  1
  8 19  1  0
  3 20  1  0
  9 20  1  0
M  END
> <Source_Id>
C00387
M_gsn_c
M_gsn_e
M_gsn_l
M_gsn_m

> <Synonyms>
Guanosine
Guanosine
Guanosine
Guanosine
Guanosine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Guanosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
28991

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  8  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C00388
M_hista_c
M_hista_e

> <Synonyms>
1H-Imidazole-4-ethanamine
Histamine
Histamine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1H-Imidazole-4-ethanamine

> <Canonical_Smiles>
[NH3+]CCc1cnc[nH]1

> <MMDid>
28992

> <Molecular_Formula>
C5H10N3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
112.088021

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  1  8  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7 10  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  1  0
  4 17  1  0
 13 17  1  0
  5 18  1  0
 14 18  1  0
M  END
> <Source_Id>
C00390

> <Synonyms>
Ubiquinol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ubiquinol

> <Canonical_Smiles>
COc1c(O)c(C)c(CC=C(C)C)c(O)c1OC

> <MMDid>
28993

> <Molecular_Formula>
C14H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.13616

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  8  9  1  0
  4 10  2  0
  9 10  1  0
  6 11  1  0
  7 12  1  0
 10 12  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C00398
M_trypta_c

> <Synonyms>
Tryptamine
Tryptamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tryptamine

> <Canonical_Smiles>
[NH3+]CCc1c[nH]c2ccccc12

> <MMDid>
28994

> <Molecular_Formula>
C10H13N2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
161.108422

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  1
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
C00412
M_stcoa_c
M_stcoa_m
M_stcoa_x

> <Synonyms>
Stearoyl-CoA
Stearoyl-CoA (n-C18:0CoA)
Stearoyl-CoA (n-C18:0CoA)
Stearoyl-CoA (n-C18:0CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Stearoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
28995

> <Molecular_Formula>
C39H67N7O17P3S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1030.351058

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  2  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
C00415
M_dhf_c

> <Synonyms>
Dihydrofolate
7,8-Dihydrofolate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dihydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=N)N=C3[O-])cc1

> <MMDid>
28996

> <Molecular_Formula>
C19H19N7O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
441.138585

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  5  1  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 27 25  1  1
 26 27  1  0
 21 28  1  0
 22 29  1  0
 28 30  2  0
 29 31  2  0
  1 35  1  0
 23 35  1  0
  2 36  1  0
 24 36  1  0
 25 37  1  0
 28 37  1  0
 26 38  1  0
 27 39  1  0
 29 39  1  0
 32 40  1  0
 33 40  1  0
 34 40  2  0
 38 40  1  0
M  END
> <Source_Id>
C00416

> <Synonyms>
Phosphatidate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphatidate

> <Canonical_Smiles>
COCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC

> <MMDid>
28997

> <Molecular_Formula>
C29H57O10P

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.368937

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  3   8  -1  10  -1  12  -1
M  END
> <Source_Id>
C00417

> <Synonyms>
cis-Aconitate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-Aconitate

> <Canonical_Smiles>
[O-]C(=O)CC(=CC(=O)[O-])C(=O)[O-]

> <MMDid>
28998

> <Molecular_Formula>
C6H3O6

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
170.991318

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 15 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C00427
M_prostgh2_c
M_prostgh2_r

> <Synonyms>
Prostaglandin H2
Prostaglandin H2
Prostaglandin H2

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin H2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)[O-])[C@@H]2C[C@H]1OO2

> <MMDid>
28999

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
M  END
> <Source_Id>
C00429

> <Synonyms>
5,6-Dihydrouracil

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-Dihydrouracil

> <Canonical_Smiles>
OC1=NC(=NCC1)O

> <MMDid>
29000

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00430
M_5aop_c
M_5aop_m

> <Synonyms>
5-Aminolevulinate
5-Amino-4-oxopentanoate
5-Amino-4-oxopentanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Aminolevulinate

> <Canonical_Smiles>
NCC(=O)CCC(=O)[O-]

> <MMDid>
29001

> <Molecular_Formula>
C5H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
130.04987

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  6  3  1  1
  6  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
C00437
M_acorn_c

> <Synonyms>
N-Acetylornithine
N2-Acetyl-L-ornithine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylornithine

> <Canonical_Smiles>
CC(=N[C@@H](CCCN)C(=O)O)O

> <MMDid>
29002

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  2  4  1  0
  5  6  2  0
  2  7  1  0
  5  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00438
M_cbasp_c

> <Synonyms>
N-Carbamoyl-L-aspartate
N-Carbamoyl-L-aspartate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Carbamoyl-L-aspartate

> <Canonical_Smiles>
OC(=N)N[C@@H](CC(=O)[O-])C(=O)O

> <MMDid>
29003

> <Molecular_Formula>
C5H7N2O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
175.034949

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  1  1  1
  2  5  1  0
  4  6  1  0
  3  7  2  0
  3  8  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00439
M_forglu_c

> <Synonyms>
N-Formimino-L-glutamate
N-Formimidoyl-L-glutamate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Formimino-L-glutamate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC=N

> <MMDid>
29004

> <Molecular_Formula>
C6H9N2O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
173.055684

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
 12  8  1  1
  9 12  1  0
 13  6  1  1
  7 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  8 22  1  0
 11 22  1  0
  9 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  1 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
C00440
M_5mthf_c
M_5mthf_e

> <Synonyms>
5-Methyltetrahydrofolate
5-Methyltetrahydrofolate
5-Methyltetrahydrofolate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Methyltetrahydrofolate

> <Canonical_Smiles>
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)CNC3=C1C(=NC(=N)N3)O

> <MMDid>
29005

> <Molecular_Formula>
C20H24N7O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
458.178259

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  1
  4  8  1  1
  2 12  1  0
  5 12  1  0
  5 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
M  END
> <Source_Id>
C00442

> <Synonyms>
alpha-D-Ribose 1-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-D-Ribose 1-phosphate

> <Canonical_Smiles>
OC[C@@H]1OC(OP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
29006

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  2  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
  8 26  1  0
  9 26  2  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
M  CHG  2  26   1  33  -1
M  END
> <Source_Id>
C00445
M_methf_c
M_methf_m

> <Synonyms>
5,10-Methenyltetrahydrofolate
5,10-Methenyltetrahydrofolate
5,10-Methenyltetrahydrofolate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,10-Methenyltetrahydrofolate

> <Canonical_Smiles>
OC(=O)CC[C@H](N=C(O)c1ccc(cc1)[N+]2=CN3[C@H](CNC4=C3C(=NC(=N)N4)O)C2)C(=O)[O-]

> <MMDid>
29007

> <Molecular_Formula>
C20H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.155333

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  1 19  1  0
  2 20  1  0
 13 21  1  0
 14 21  1  0
 15 21  2  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 18 22  2  0
 20 22  1  0
M  CHG  2  13  -1  14  -1
M  END
> <Source_Id>
C00447

> <Synonyms>
Sedoheptulose 1,7-bisphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Sedoheptulose 1,7-bisphosphate

> <Canonical_Smiles>
OC(COP(=O)([O-])[O-])C(O)C(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
29008

> <Molecular_Formula>
C7H14O13P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
367.989871

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  2  0
 12 21  1  0
 16 23  1  0
 17 23  1  0
 18 23  2  0
 22 23  1  0
 19 24  1  0
 20 24  2  0
 21 24  1  0
 22 24  1  0
M  CHG  3  16  -1  17  -1  19  -1
M  END
> <Source_Id>
C00448
C05859
M_frdp_c
M_frdp_r
M_frdp_x

> <Synonyms>
trans,trans-Farnesyl diphosphate
Dehydrodolichol diphosphate
Farnesyl diphosphate
Farnesyl diphosphate
Farnesyl diphosphate

> <Source>
Edinburgh_SBML
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans,trans-Farnesyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C)C

> <MMDid>
29009

> <Molecular_Formula>
C15H25O7P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
379.105907

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  8  4  1  1
  5  9  1  0
  7 10  1  0
  8 11  1  0
  7 12  1  1
  6 13  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 10 17  1  0
 11 18  2  0
 11 19  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
C00449
M_saccrp_DASH_L_m

> <Synonyms>
N6-(L-1,3-Dicarboxypropyl)-L-lysine
L-Saccharopine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N6-(L-1,3-Dicarboxypropyl)-L-lysine

> <Canonical_Smiles>
N[C@@H](CCCCN[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O

> <MMDid>
29010

> <Molecular_Formula>
C11H19N2O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
275.123764

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  1
  8 14  1  1
  9 15  1  1
 10 16  1  0
  5 20  1  0
  7 21  1  0
 11 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  2  13   1  18  -1
M  END
> <Source_Id>
C00455
M_nmn_c
M_nmn_m
M_nmn_n

> <Synonyms>
Nicotinamide D-ribonucleotide
NMN
NMN
NMN

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinamide D-ribonucleotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)[O-])[n+]2cccc(c2)C(=N)O

> <MMDid>
29011

> <Molecular_Formula>
C11H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.056605

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  CHG  4  14  -1  15  -1  16  -1  18  -1
M  END
> <Source_Id>
C00458

> <Synonyms>
dCTP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dCTP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=N)N=C2[O-]

> <MMDid>
29012

> <Molecular_Formula>
C9H12N3O13P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
462.956107

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  1  0
 10 15  2  0
  4 23  1  0
  7 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  CHG  4  14  -1  16  -1  17  -1  19  -1
M  END
> <Source_Id>
C00459
M_dttp_c
M_dttp_m
M_dttp_n

> <Synonyms>
dTTP
dTTP
dTTP
dTTP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dTTP

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O2)C(=O)N=C1[O-]

> <MMDid>
29013

> <Molecular_Formula>
C10H13N2O14P3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
477.955773

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  1
  7 13  1  0
  9 14  2  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  CHG  4  13  -1  15  -1  16  -1  18  -1
M  END
> <Source_Id>
C00460
M_dutp_c
M_dutp_m
M_dutp_n

> <Synonyms>
dUTP
dUTP
dUTP
dUTP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dUTP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=NC2=O)[O-]

> <MMDid>
29014

> <Molecular_Formula>
C9H11N2O14P3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
463.940123

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  2  0
 11 16  1  0
  2 17  1  0
  9 17  1  0
 13 17  2  0
  3 18  1  0
 10 18  1  0
 12 19  1  0
 18 19  2  0
  4 20  1  0
  5 20  1  0
 14 20  1  0
 19 20  1  0
 15 21  1  0
M  END
> <Source_Id>
C00473
C00899
CE1754
CE5590
M_retinol_c
DB00162

> <Synonyms>
Retinol
11-cis-Retinol
9-cis-retinol
13-cis-retinol
Retinol
Vitamin A

> <Source>
Edinburgh_SBML
Edinburgh_SBML
Edinburgh_SBML
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Retinol

> <Canonical_Smiles>
CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <MMDid>
29015

> <Molecular_Formula>
C20H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.229665

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  3 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  1  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
C00475
M_cytd_c
M_cytd_e
M_cytd_l
M_cytd_m
M_cytd_n

> <Synonyms>
Cytidine
Cytidine
Cytidine
Cytidine
Cytidine
Cytidine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cytidine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
29016

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  7  2  0
  2  7  1  0
  5  7  1  0
  3  8  2  0
  4  8  1  0
  6  9  1  0
  8 10  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C00483
M_tym_c

> <Synonyms>
Tyramine
Tyramine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tyramine

> <Canonical_Smiles>
[NH3+]CCc1ccc(O)cc1

> <MMDid>
29017

> <Molecular_Formula>
C8H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
138.092438

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 18 25  2  0
 13 26  2  0
 16 26  1  0
 14 27  2  0
 20 27  1  0
 15 28  1  0
 22 28  2  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 19 32  1  0
 21 33  1  0
 24 34  1  0
 28 34  1  0
 25 35  1  0
 29 35  1  0
 26 36  1  0
 33 36  1  0
 27 37  1  0
 32 37  1  0
 30 38  2  0
 30 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  2  0
 33 43  2  0
M  CHG  2  39  -1  41  -1
M  END
> <Source_Id>
C00486
M_bilirub_c
M_bilirub_e
M_bilirub_r

> <Synonyms>
Bilirubin
Bilirubin
Bilirubin
Bilirubin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Bilirubin

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O

> <MMDid>
29018

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
582.246738

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  1  7  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  2  9  2  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
C00499

> <Synonyms>
Allantoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Allantoate

> <Canonical_Smiles>
OC(=N)NC(NC(=[NH2+])O)C(=O)O

> <MMDid>
29019

> <Molecular_Formula>
C4H9N4O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
177.06293

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  2  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  1  0
 14 25  1  0
 18 25  2  0
 13 26  2  0
 16 26  1  0
 14 27  2  0
 20 27  1  0
 15 28  2  0
 22 28  1  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 19 32  1  0
 21 33  1  0
 24 34  2  0
 28 34  1  0
 25 35  1  0
 29 35  1  0
 26 36  1  0
 33 36  1  0
 27 37  1  0
 32 37  1  0
 30 38  2  0
 30 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  2  0
 33 43  2  0
M  CHG  1  39  -1
M  END
> <Source_Id>
C00500
M_biliverd_c

> <Synonyms>
Biliverdin
Biliverdin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Biliverdin

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)[O-])C)c(CCC(=O)O)c2C)NC1=O

> <MMDid>
29020

> <Molecular_Formula>
C33H33N4O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
581.239462

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  2  0
 15 22  1  0
 11 23  2  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
C00504
M_fol_c
M_fol_e

> <Synonyms>
Folate
Folate
Folate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Folate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(NCc2cnc3NC(=N)N=C([O-])c3n2)cc1

> <MMDid>
29021

> <Molecular_Formula>
C19H17N7O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
439.122935

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  2  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00506
M_Lcyst_c
M_Lcyst_m

> <Synonyms>
L-Cysteate
L-Cysteate
L-Cysteate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Cysteate

> <Canonical_Smiles>
N[C@@H](CS(=O)(=O)O)C(=O)[O-]

> <MMDid>
29022

> <Molecular_Formula>
C3H6NO5S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.996121

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  1
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
C00510
M_odecoa_c
M_odecoa_m
M_odecoa_x

> <Synonyms>
Oleoyl-CoA
Octadecenoyl-CoA (n-C18:1CoA)
Octadecenoyl-CoA (n-C18:1CoA)
Octadecenoyl-CoA (n-C18:1CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Oleoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29023

> <Molecular_Formula>
C39H65N7O17P3S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1028.335408

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C00511

> <Synonyms>
Propenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Propenoate

> <Canonical_Smiles>
[O-]C(=O)C=C

> <MMDid>
29024

> <Molecular_Formula>
C3H3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
71.012756

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  1  1
 17 21  2  0
M  END
> <Source_Id>
C00523

> <Synonyms>
Androsterone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Androsterone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CCC4=O

> <MMDid>
29025

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
  9 11  1  0
  4 12  1  0
  5 13  1  1
  7 14  1  0
  9 15  2  0
  6 16  1  0
  8 16  1  0
M  END
> <Source_Id>
C00526
M_duri_c
M_duri_m
M_duri_n

> <Synonyms>
Deoxyuridine
Deoxyuridine
Deoxyuridine
Deoxyuridine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Deoxyuridine

> <Canonical_Smiles>
OC[C@H]1OC(C[C@@H]1O)N2C=CC(=NC2=O)O

> <MMDid>
29026

> <Molecular_Formula>
C9H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.074623

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 14 10  1  1
  6 15  1  0
  4 16  1  0
  5 17  1  0
 14 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  0
  8 28  1  0
 15 28  2  0
  7 29  1  0
 24 29  2  0
 12 30  2  0
 22 30  1  0
 12 31  1  0
 23 31  2  0
 13 32  2  0
 18 32  1  0
 13 33  1  0
 23 33  1  0
 25 33  1  1
 15 34  1  0
 16 35  2  0
 16 36  1  0
 17 37  2  0
 19 38  1  1
 21 39  1  1
 24 40  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 25 50  1  0
 20 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  9 56  1  0
 17 56  1  0
M  CHG  4  34  -1  36  -1  40  -1  41  -1
M  END
> <Source_Id>
C00527
M_glutcoa_m

> <Synonyms>
Glutaryl-CoA
Glutaryl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glutaryl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29027

> <Molecular_Formula>
C26H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
877.113414

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  2  0
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  6 28  1  0
 15 28  2  0
  5 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
 25 39  2  0
 25 40  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 24 50  1  0
 19 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  7 56  1  0
 16 56  1  0
M  CHG  4  34  -1  38  -1  40  -1  41  -1
M  END
> <Source_Id>
C00531
M_itaccoa_m

> <Synonyms>
Itaconyl-CoA
Itaconyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Itaconyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CC(=C)C(=O)[O-])[O-])[O-]

> <MMDid>
29028

> <Molecular_Formula>
C26H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
875.097764

$$$$

  SciTegic01210910592D

 91 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Co  0  2
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  1  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  2  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  1  0
 35 50  1  0
 33 51  1  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  2  0
 33 55  2  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  2  0
 39 70  1  0
 38 71  2  0
 55 71  1  0
 42 72  1  0
 50 72  2  0
 54 73  1  0
 56 73  1  1
 51 74  2  0
 62 74  1  0
 28 75  1  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  3  63   1  64   1  91   2
M  END
> <Source_Id>
C00541
M_cbl2_c
M_cbl2_m

> <Synonyms>
Cob(II)alamin
Cob(II)alamin
Cob(II)alamin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cob(II)alamin

> <Canonical_Smiles>
[Co+2].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)OP(=O)(O)O
[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
29029

> <Molecular_Formula>
C62H92CoN13O14P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
4

> <accurate_mass>
1332.5978302

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  3  1  0
  2  3  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
C00543

> <Synonyms>
Dimethylamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dimethylamine

> <Canonical_Smiles>
C[NH2+]C

> <MMDid>
29030

> <Molecular_Formula>
C2H8N

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
46.066223

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  1
M  END
> <Source_Id>
C00547
D00076

> <Synonyms>
L-Noradrenaline
Noradrenaline (JP15)
 Norepinephrine (INN)
 Nor adrenalin (TN)

> <Source>
Edinburgh_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
L-Noradrenaline

> <Canonical_Smiles>
NC[C@@H](O)c1ccc(O)c(O)c1

> <MMDid>
29031

> <Molecular_Formula>
C8H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.073894

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
M  CHG  1   5   1
M  END
> <Source_Id>
C00555
M_4abutn_c

> <Synonyms>
4-Aminobutanal
4-Aminobutanal

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Aminobutanal

> <Canonical_Smiles>
[NH3+]CCCC=O

> <MMDid>
29032

> <Molecular_Formula>
C4H10NO

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
88.076788

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  1  0
  6  5  1  1
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 12  1  0
  7 13  2  0
  7 14  1  0
 11 14  2  0
  3 15  1  0
 10 15  1  1
 11 15  1  0
  8 16  1  1
  9 17  1  1
 11 18  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 25  1  0
 19 27  1  0
 20 27  2  0
 23 27  1  0
 26 27  1  0
 21 28  1  0
 22 28  2  0
 24 28  1  0
 26 28  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C00570
M_cdpea_c

> <Synonyms>
CDPethanolamine
CDPethanolamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CDPethanolamine

> <Canonical_Smiles>
NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
29033

> <Molecular_Formula>
C11H19N4O11P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
445.052011

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 19  1  0
  4 20  1  0
 10 20  1  0
  7 21  1  1
 17 22  1  0
 18 22  2  0
 19 22  1  0
 21 22  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
C00575
M_camp_c
M_camp_e
M_camp_g

> <Synonyms>
3',5'-Cyclic AMP
cAMP
cAMP
cAMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3',5'-Cyclic AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O

> <MMDid>
29034

> <Molecular_Formula>
C10H11N5O6P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
328.044148

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C00584
M_prostge2_c
M_prostge2_e
M_prostge2_r

> <Synonyms>
Prostaglandin E2
Prostaglandin E2
Prostaglandin E2
Prostaglandin E2

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin E2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29035

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
C00588
M_cholp_c
M_cholp_g
M_cholp_l

> <Synonyms>
Choline phosphate
Choline phosphate
Choline phosphate
Choline phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Choline phosphate

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)[O-]

> <MMDid>
29036

> <Molecular_Formula>
C5H14NO4P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.066046

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1  9  1  0
  7  9  1  0
  8  9  2  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C00606
M_3sala_c
M_3sala_m

> <Synonyms>
3-Sulfino-L-alanine
3-Sulfino-L-alanine
3-Sulfino-L-alanine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Sulfino-L-alanine

> <Canonical_Smiles>
N[C@@H](CS(=O)O)C(=O)[O-]

> <MMDid>
29037

> <Molecular_Formula>
C3H6NO4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
152.001206

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  6  3  1  1
  5  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
  9 12  1  0
  7 13  1  0
 11 14  1  0
  4 15  2  0
  7 15  1  1
  2 16  1  0
  3 17  1  0
  4 18  1  0
  8 19  1  1
  9 20  1  1
 10 21  1  1
 11 22  1  1
 13 23  1  1
  6 24  1  0
 13 24  1  0
  5 25  1  0
 14 25  1  0
 12 26  1  1
 14 26  1  1
M  END
> <Source_Id>
C00611

> <Synonyms>
N-Acetyllactosamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyllactosamine

> <Canonical_Smiles>
CC(=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)O

> <MMDid>
29038

> <Molecular_Formula>
C14H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.142764

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
M  CHG  2  10   1  11   1
M  END
> <Source_Id>
C00612

> <Synonyms>
N1-Acetylspermidine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N1-Acetylspermidine

> <Canonical_Smiles>
CC(=NCCC[NH2+]CCCC[NH3+])O

> <MMDid>
29039

> <Molecular_Formula>
C9H23N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
189.18521

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  1
  4  8  1  1
  2 12  1  0
  5 12  1  0
  5 13  1  1
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00620
M_r1p_c

> <Synonyms>
D-Ribose 1-phosphate
alpha-D-Ribose 1-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Ribose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)[O-])[C@H](O)[C@@H]1O

> <MMDid>
29040

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 21  1  0
 16 23  1  0
 17 23  1  0
 18 23  2  0
 22 23  1  0
 19 24  1  0
 20 24  2  0
 21 24  1  0
 22 24  1  0
M  CHG  3  16  -1  17  -1  19  -1
M  END
> <Source_Id>
C00621

> <Synonyms>
Dolichyl diphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichyl diphosphate

> <Canonical_Smiles>
CC(CCOP(=O)([O-])OP(=O)([O-])[O-])CCC=C(C)CCC=C(C)C

> <MMDid>
29041

> <Molecular_Formula>
C15H27O7P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
381.121557

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  CHG  2   9  -1  11  -1
M  END
> <Source_Id>
C00624
M_acglu_m

> <Synonyms>
N-Acetyl-L-glutamate
N-Acetyl-L-glutamate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate

> <Canonical_Smiles>
CC(=N[C@@H](CCC(=O)[O-])C(=O)O)[O-]

> <MMDid>
29042

> <Molecular_Formula>
C7H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
187.046976

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  1  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
C00627
M_pdx5p_c

> <Synonyms>
Pyridoxine phosphate
Pyridoxine 5'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pyridoxine phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)[O-])c(CO)c1[O-]

> <MMDid>
29043

> <Molecular_Formula>
C8H10NO6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
247.023478

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C00628

> <Synonyms>
2,5-Dihydroxybenzoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2,5-Dihydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1cc([O-])ccc1O

> <MMDid>
29044

> <Molecular_Formula>
C7H5O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
153.018236

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 13  1  0
  2 13  1  0
 14  9  1  1
  5 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  3 25  1  0
  4 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  7 27  1  0
 15 27  2  0
  6 28  1  0
 22 28  2  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
 15 33  1  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
 24 37  2  0
  9 45  1  0
 10 46  1  0
 14 47  1  0
 23 47  1  0
 18 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  8 53  1  0
 24 53  1  0
M  CHG  3  33  -1  36  -1  38  -1
M  END
> <Source_Id>
C00630
M_ibcoa_m

> <Synonyms>
2-Methylpropanoyl-CoA
Isobutyryl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylpropanoyl-CoA

> <Canonical_Smiles>
CC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29045

> <Molecular_Formula>
C25H39N7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
834.131958

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  3   6  -1   7  -1   8  -1
M  END
> <Source_Id>
C00631
M_2pg_c

> <Synonyms>
2-Phospho-D-glycerate
D-Glycerate 2-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Phospho-D-glycerate

> <Canonical_Smiles>
OC[C@@H](OP(=O)([O-])[O-])C(=O)[O-]

> <MMDid>
29046

> <Molecular_Formula>
C3H4O7P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
182.96782

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00632
M_3hanthrn_c

> <Synonyms>
3-Hydroxyanthranilate
3-Hydroxyanthranilate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxyanthranilate

> <Canonical_Smiles>
Nc1c([O-])cccc1C(=O)O

> <MMDid>
29047

> <Molecular_Formula>
C7H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
152.03422

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C00639
M_prostgf2_c
M_prostgf2_e

> <Synonyms>
Prostaglandin F2alpha
Prostaglandin F2alpha
Prostaglandin F2alpha

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin F2alpha

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29048

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00642
M_4hphac_c

> <Synonyms>
4-Hydroxyphenylacetate
4-Hydroxyphenylacetate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Hydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccc([O-])cc1

> <MMDid>
29049

> <Molecular_Formula>
C8H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
151.038971

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  1  0
  5  9  1  0
  2 10  2  0
  3 11  1  0
  4 12  2  0
  6 13  1  1
  7 14  1  1
  8 15  1  1
M  END
> <Source_Id>
C00645

> <Synonyms>
N-Acetyl-D-mannosamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-mannosamine

> <Canonical_Smiles>
CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
29050

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  1  0
  3 10  2  0
  5 10  1  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
C00647
M_pyam5p_c

> <Synonyms>
Pyridoxamine phosphate
Pyridoxamine 5'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pyridoxamine phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)[O-])c(CN)c1[O-]

> <MMDid>
29051

> <Molecular_Formula>
C8H11N2O5P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
246.039462

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  2 11  2  0
  4 11  1  0
  7 12  1  0
 10 12  2  0
  8 13  2  0
 10 13  1  0
  2 14  1  0
  7 14  1  0
  9 14  1  1
  5 15  1  1
  6 16  1  1
  8 17  1  0
 10 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
C00655
M_xmp_c

> <Synonyms>
Xanthosine 5'-phosphate
Xanthosine 5'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Xanthosine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c([O-])nc(O)nc23

> <MMDid>
29052

> <Molecular_Formula>
C10H12N4O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
363.033644

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
  9 21  2  0
 20 22  2  0
  7 23  1  0
 11 23  1  0
  8 24  1  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 16 26  1  0
 20 26  1  0
 18 27  2  0
 20 27  1  0
  9 28  1  0
 12 28  1  0
 15 28  1  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
C00664

> <Synonyms>
5-Formiminotetrahydrofolate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Formiminotetrahydrofolate

> <Canonical_Smiles>
OC(=O)C(CCC(=O)[O-])NC(=O)c1ccc(NCC2CNC3=C(N2C=N)C(=NC(=N)N3)[O-])cc1

> <MMDid>
29053

> <Molecular_Formula>
C20H22N8O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
470.165134

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  6  2  1  1
  5  6  1  0
  2  7  1  0
  4  8  1  1
  5  9  1  1
  1 16  1  0
  3 17  1  0
  6 17  1  0
  6 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 18 20  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
C00665
M_f26bp_c

> <Synonyms>
D-Fructose 2,6-bisphosphate
D-Fructose 2,6-bisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Fructose 2,6-bisphosphate

> <Canonical_Smiles>
OC[C@@]1(OP(=O)(O)O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O

> <MMDid>
29054

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  1  1
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
C00668

> <Synonyms>
alpha-D-Glucose 6-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-D-Glucose 6-phosphate

> <Canonical_Smiles>
O[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
29055

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  4  1  0
  5  3  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  4  9  1  1
  5 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  3 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C00669
M_glucys_c

> <Synonyms>
gamma-L-Glutamyl-L-cysteine
gamma-L-Glutamyl-L-cysteine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
gamma-L-Glutamyl-L-cysteine

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CS)C(=O)O)[O-])C(=O)O

> <MMDid>
29056

> <Molecular_Formula>
C8H13N2O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
249.05397

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6  9  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C00671

> <Synonyms>
(S)-3-Methyl-2-oxopentanoic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Methyl-2-oxopentanoic acid

> <Canonical_Smiles>
CC[C@H](C)C(=O)C(=O)[O-]

> <MMDid>
29057

> <Molecular_Formula>
C6H9O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
129.054621

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  1
  4 11  1  0
  5 11  1  0
  5 12  1  0
  8 13  1  0
  9 13  1  0
 10 13  2  0
 12 13  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C00672
M_2dr1p_c

> <Synonyms>
2-Deoxy-D-ribose 1-phosphate
2-Deoxy-D-ribose 1-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(C[C@@H]1O)OP(=O)(O)[O-]

> <MMDid>
29058

> <Molecular_Formula>
C5H10O7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
213.015868

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  5  1  0
  2  6  2  0
  4  7  1  1
  5  8  1  1
  3 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00673
M_2dr5p_c

> <Synonyms>
2-Deoxy-D-ribose 5-phosphate
2-Deoxy-D-ribose 5-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Deoxy-D-ribose 5-phosphate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])[C@@H](O)CC=O

> <MMDid>
29059

> <Molecular_Formula>
C5H10O7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
213.015868

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  2  0
M  END
> <Source_Id>
C00674

> <Synonyms>
5alpha-Androstane-3,17-dione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5alpha-Androstane-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CCC4=O

> <MMDid>
29060

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 12  1  1  1
 13  8  1  1
  4 14  1  0
 13 17  1  0
 16 17  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
 12 23  1  0
 12 24  1  0
  2 25  1  0
  3 25  1  0
  9 25  1  0
 18 25  1  0
 19 26  1  0
  6 27  1  0
 14 27  1  0
  5 28  1  0
 21 28  1  0
 10 29  2  0
 19 29  1  0
 10 30  1  0
 20 30  2  0
 11 31  2  0
 15 31  1  0
 11 32  1  0
 20 32  1  0
 22 32  1  1
 14 33  2  0
 16 34  1  1
 18 35  1  1
 21 36  2  0
 23 37  1  0
 23 38  2  0
 24 39  2  0
  8 47  1  0
  9 48  1  0
 13 49  1  0
 22 49  1  0
 17 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  7 55  1  0
 24 55  1  0
M  END
> <Source_Id>
C00683

> <Synonyms>
(S)-2-Methyl-3-oxopropanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-2-Methyl-3-oxopropanoyl-CoA

> <Canonical_Smiles>
C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
29061

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  4  6  2  0
  7  2  1  1
  3  8  1  0
  9  5  1  1
  8  9  1  0
  3 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 13 15  1  0
 14 17  1  0
 16 17  1  0
  4 18  1  0
 10 18  1  1
 16 18  1  0
  8 19  1  1
 11 20  2  0
 12 21  1  1
 13 22  1  1
 14 23  2  0
 16 24  2  0
  5 29  1  0
  7 30  1  0
 15 30  1  0
  9 31  1  0
 10 31  1  0
 15 32  1  1
 25 34  1  0
 26 34  2  0
 29 34  1  0
 33 34  1  0
 27 35  1  0
 28 35  2  0
 32 35  1  0
 33 35  1  0
M  END
> <Source_Id>
C00687

> <Synonyms>
dTDP-4-dehydro-6-deoxy-alpha-D-glucose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dTDP-4-dehydro-6-deoxy-alpha-D-glucose

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](C[C@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H](O)[C@H](O)C1=O

> <MMDid>
29062

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  6  1  0
  4  7  1  0
  8  9  1  0
 13  1  1  1
  4 13  1  0
 14 10  1  1
 11 14  1  0
  8 15  1  0
 10 15  1  0
 16  5  1  1
 13 16  1  0
 17  6  1  1
 18 12  1  1
 11 19  1  0
 12 20  1  0
  7 21  1  0
 22 17  1  1
 18 22  1  0
 19 22  1  0
 23  2  1  1
  9 23  1  0
 14 23  1  0
 18 23  1  0
 24  3  1  1
 16 24  1  0
 17 24  1  0
 20 24  1  0
 15 25  1  1
 19 26  1  1
 20 27  1  1
 21 28  2  0
 21 29  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
C00695
M_cholate_c
M_cholate_e

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate
Cholate
Cholate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
29063

> <Molecular_Formula>
C24H39O5

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
407.279201

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  2  0
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C00696
M_prostgd2_c
M_prostgd2_e
M_prostgd2_r

> <Synonyms>
(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate
Prostaglandin D2
Prostaglandin D2
Prostaglandin D2

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)[O-])[C@@H](O)CC1=O

> <MMDid>
29064

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

  3  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 H   0  3
  1  2  1  0
M  CHG  2   1  -1   3   1
M  RAD  1   2   1
M  END
> <Source_Id>
C00704
M_o2s_c
M_o2s_e
M_o2s_m
M_o2s_n
M_o2s_x

> <Synonyms>
O2.-
Superoxide anion
Superoxide anion
Superoxide anion
Superoxide anion
Superoxide anion

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
O2.-

> <Canonical_Smiles>
[O-][O]

> <MMDid>
29065

> <Molecular_Formula>
HO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
32.997655

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 20  1  0
  6 21  1  0
  8 21  1  0
 15 23  1  0
 16 23  1  0
 17 23  2  0
 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  CHG  3  14  -1  15  -1  16  -1
M  END
> <Source_Id>
C00705

> <Synonyms>
dCDP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dCDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=N)N=C2[O-]

> <MMDid>
29066

> <Molecular_Formula>
C9H12N3O10P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
383.998149

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00725
M_lipoate_c
M_lipoate_e

> <Synonyms>
Lipoate
Lipoate
Lipoate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lipoate

> <Canonical_Smiles>
[O-]C(=O)CCCCC1CCSS1

> <MMDid>
29067

> <Molecular_Formula>
C8H13O2S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
205.035148

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  6 14  1  0
  2 21  1  0
  3 21  1  0
 15 21  1  0
 22  4  1  1
  5 22  1  0
  8 23  2  0
  9 23  1  0
 16 23  1  0
 10 24  2  0
 11 24  1  0
 19 25  1  0
 26 12  1  1
 27 15  1  1
 28 16  1  1
 29 17  1  1
 20 30  1  0
  7 31  1  0
 13 32  1  0
 17 33  1  0
 18 34  1  0
 22 35  1  0
 25 36  1  0
 27 37  1  0
 26 38  1  0
 29 39  1  0
 28 40  1  0
 31 41  1  1
 35 42  1  0
 30 43  1  1
 25 44  1  1
 32 45  2  0
 33 46  2  0
 34 47  2  0
 18 48  1  0
 37 48  2  0
 26 49  1  0
 42 49  2  0
 28 50  1  0
 36 50  2  0
 29 51  1  0
 38 51  2  0
 27 52  1  0
 41 52  2  0
 30 53  1  0
 39 53  2  0
 35 54  1  1
 40 54  2  0
 14 55  1  0
 31 55  1  0
 43 55  1  0
 24 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
 42 66  1  0
 43 67  2  0
 19 68  1  0
 20 69  1  0
 68 69  1  0
M  END
> <Source_Id>
C00746

> <Synonyms>
Oxytocin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Oxytocin

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@@H](N)CSSC[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C1O)C(=O)N3CCC[C@H]3C(=N[C@@H](CC(C)C)C(=NCC(=N)O)O)O

> <MMDid>
29068

> <Molecular_Formula>
C43H66N12O12S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.43646

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
M  CHG  4  11   1  12   1  13   1  14   1
M  END
> <Source_Id>
C00750
M_sprm_c
DB02564

> <Synonyms>
Spermine
Spermine
Spermine (Fully Protonated Form)

> <Source>
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Spermine

> <Canonical_Smiles>
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]

> <MMDid>
29069

> <Molecular_Formula>
C10H30N4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
4

> <accurate_mass>
206.249242

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
  4 20  1  0
  5 20  1  0
 13 20  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
M  CHG  1  21  -1
M  END
> <Source_Id>
C00777
CE1617
CE2952
M_retn_r

> <Synonyms>
Retinoate
9-cis-retinoate
13-cis-retinoate
Retinoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Retinoate

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)[O-])C)C=CC1=C(C)CCCC1(C)C

> <MMDid>
29070

> <Molecular_Formula>
C20H27O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
299.200556

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  3  7  1  0
  6  7  2  0
  1  8  1  0
  5  8  2  0
  5  9  1  0
  7  9  1  0
  2 10  1  0
  9 10  2  0
  4 11  1  0
  6 12  1  0
 10 12  1  0
  8 13  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C00780
M_srtn_c
M_srtn_e

> <Synonyms>
3-(2-Aminoethyl)-1H-indol-5-ol
Serotonin
Serotonin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-(2-Aminoethyl)-1H-indol-5-ol

> <Canonical_Smiles>
[NH3+]CCc1c[nH]c2ccc(O)cc12

> <MMDid>
29071

> <Molecular_Formula>
C10H13N2O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
177.103337

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00785
M_urcan_c

> <Synonyms>
Urocanate
Urocanate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Urocanate

> <Canonical_Smiles>
[O-]C(=O)C=Cc1cnc[nH]1

> <MMDid>
29072

> <Molecular_Formula>
C6H5N2O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
137.034554

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  1
M  END
> <Source_Id>
C00788
D00095

> <Synonyms>
L-Adrenaline
Adrenaline (JP15)
 Epinephrine (USP/INN)
 Adrenalin (TN)
 Epipen (TN)

> <Source>
Edinburgh_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
L-Adrenaline

> <Canonical_Smiles>
CNC[C@@H](O)c1ccc(O)c(O)c1

> <MMDid>
29073

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  3  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C00804

> <Synonyms>
Propynoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Propynoate

> <Canonical_Smiles>
[O-]C(=O)C#C

> <MMDid>
29074

> <Molecular_Formula>
C3HO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
68.997106

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  1  7  2  0
  2  7  1  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C00811
M_T4hcinnm_c

> <Synonyms>
4-Coumarate
trans-4-Hydroxycinnamate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Coumarate

> <Canonical_Smiles>
OC(=O)C=Cc1ccc([O-])cc1

> <MMDid>
29075

> <Molecular_Formula>
C9H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
163.038971

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
C00818
M_glcr_c
M_glcr_m

> <Synonyms>
D-Glucarate
D-Glucarate
D-Glucarate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucarate

> <Canonical_Smiles>
O[C@@H]([C@H](O)[C@H](O)C(=O)[O-])[C@@H](O)C(=O)[O-]

> <MMDid>
29076

> <Molecular_Formula>
C6H8O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
208.020822

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  END
> <Source_Id>
C00819
D00015

> <Synonyms>
D-Glutamine
L-Glutamine (JAN)
 Glutamine (USP)
 Levoglutamide
 Nutrestore (TN)

> <Source>
Edinburgh_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
D-Glutamine

> <Canonical_Smiles>
N[C@H](CCC(=N)O)C(=O)O

> <MMDid>
29077

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  3  8  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  7 11  1  0
  9 11  1  0
  5 12  1  0
  8 12  2  0
  4 13  1  0
 10 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  1
 10 17  1  0
  6 18  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
C00831
M_ptth_c

> <Synonyms>
Pantetheine
Pantetheine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pantetheine

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=NCCC(=[NH+]CCS)O)O

> <MMDid>
29078

> <Molecular_Formula>
C11H23N2O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
279.138403

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  1  1
M  CHG  1  19   1
M  END
> <Source_Id>
C00836
M_sphgn_c
M_sphgn_r

> <Synonyms>
Sphinganine
Sphinganine
Sphinganine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO

> <MMDid>
29079

> <Molecular_Formula>
C18H40NO2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
302.306453

$$$$

  SciTegic01210910592D

 73 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  7 25  2  0
  8 25  1  0
 19 25  1  0
 11 26  2  0
 12 26  1  0
 20 26  1  0
 13 27  2  0
 14 27  1  0
 23 28  1  0
 29  9  1  1
 30 15  1  1
 31 20  1  1
 32 19  1  1
 33 21  1  1
 24 34  1  0
 10 35  1  0
 16 36  1  0
 21 37  1  0
 22 38  1  0
 28 39  1  0
 29 40  1  0
 30 41  1  0
 32 42  1  0
 31 43  1  0
 33 44  1  0
 35 45  1  1
 34 46  1  1
 17 47  1  0
 28 48  1  1
 36 49  1  0
 37 50  1  0
 38 51  1  0
 22 52  1  0
 40 52  1  0
 30 53  1  0
 42 53  1  0
 29 54  1  0
 45 54  1  0
 31 55  1  0
 39 55  1  0
 32 56  1  0
 43 56  1  0
 33 57  1  0
 41 57  1  0
 34 58  1  0
 44 58  1  0
 18 59  1  0
 35 59  1  0
 46 59  1  0
 27 60  1  0
 36 61  2  0
 37 62  2  0
 38 63  2  0
 39 64  2  0
 40 65  2  0
 41 66  2  0
 42 67  2  0
 43 68  2  0
 44 69  2  0
 45 70  2  0
 46 71  2  0
 23 72  1  0
 24 73  1  0
 72 73  1  0
M  END
> <Source_Id>
C00840

> <Synonyms>
Vasopressin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Vasopressin

> <Canonical_Smiles>
NCCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]2CSSC[C@@H](N)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC(=O)N)C(=O)N2)C(=O)NCC(=O)N

> <MMDid>
29080

> <Molecular_Formula>
C46H65N13O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.431709

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  5  1  0
  5  6  2  0
  4  7  2  0
  6  7  1  0
  6  8  1  0
  2  9  2  0
  4  9  1  0
  3 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C00847
M_4pyrdx_c

> <Synonyms>
4-Pyridoxate
4-Pyridoxate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Pyridoxate

> <Canonical_Smiles>
Cc1ncc(CO)c(C(=O)O)c1[O-]

> <MMDid>
29081

> <Molecular_Formula>
C8H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
182.044785

$$$$

  SciTegic01210910592D

 91 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Co  0  3
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  1  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  2  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  1  0
 35 50  1  0
 33 51  1  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  2  0
 33 55  2  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  2  0
 39 70  1  0
 38 71  2  0
 55 71  1  0
 42 72  1  0
 50 72  2  0
 54 73  1  0
 56 73  1  1
 51 74  2  0
 62 74  1  0
 28 75  1  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  3  63   1  64   1  91   1
M  END
> <Source_Id>
C00853
M_cbl1_m

> <Synonyms>
Cob(I)alamin
Cob(I)alamin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cob(I)alamin

> <Canonical_Smiles>
[Co+].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)OP(=O)(O)O[
C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
29082

> <Molecular_Formula>
C62H92CoN13O14P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1332.5972812

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
  9 21  1  0
 17 22  1  0
  7 23  2  0
 17 23  1  0
  7 24  1  0
 18 24  2  0
  8 25  2  0
 12 25  1  0
  3 26  2  0
  4 26  1  0
 19 26  1  1
  8 27  1  0
 18 27  1  0
 20 27  1  1
 13 28  1  1
 14 29  1  1
 15 30  1  1
 16 31  1  1
 21 32  2  0
 21 33  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 19 40  1  0
 11 41  1  0
 20 41  1  0
 34 43  2  0
 35 43  1  0
 38 43  1  0
 42 43  1  0
 36 44  2  0
 37 44  1  0
 39 44  1  0
 42 44  1  0
M  CHG  4  26   1  33  -1  35  -1  37  -1
M  END
> <Source_Id>
C00857
M_dnad_c
M_dnad_m
M_dnad_n

> <Synonyms>
Deamino-NAD+
Deamino-NAD+
Deamino-NAD+
Deamino-NAD+

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Deamino-NAD+

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(=O)[O-])[C@@H](O)[C@H]3O

> <MMDid>
29083

> <Molecular_Formula>
C21H24N6O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
662.076395

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C00864
M_pnto_DASH_R_c
M_pnto_DASH_R_e
M_pnto_DASH_R_m

> <Synonyms>
Pantothenate
(R)-Pantothenate
(R)-Pantothenate
(R)-Pantothenate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pantothenate

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=NCCC(=O)[O-])O

> <MMDid>
29084

> <Molecular_Formula>
C9H16NO5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
218.1023

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C00870
M_4nph_c

> <Synonyms>
4-Nitrophenol
4-Nitrophenol

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Nitrophenol

> <Canonical_Smiles>
[O-]c1ccc(cc1)N(=O)=O

> <MMDid>
29085

> <Molecular_Formula>
C6H4NO3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
138.01857

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
 14 10  1  1
  6 15  1  0
  5 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 11 25  1  0
 20 25  1  0
 21 26  1  0
  8 27  1  0
 15 27  2  0
  7 28  1  0
 23 28  2  0
 12 29  2  0
 21 29  1  0
 12 30  1  0
 22 30  2  0
 13 31  2  0
 17 31  1  0
 13 32  1  0
 22 32  1  0
 24 32  1  1
 15 33  1  0
 16 34  2  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 24 47  1  0
 19 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  9 53  1  0
 16 53  1  0
M  CHG  3  33  -1  37  -1  38  -1
M  END
> <Source_Id>
C00877
M_b2coa_m
M_b2coa_x

> <Synonyms>
Crotonoyl-CoA
Crotonoyl-CoA
Crotonoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Crotonoyl-CoA

> <Canonical_Smiles>
CC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29086

> <Molecular_Formula>
C25H37N7O17P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
832.116308

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  4 13  1  0
  5 14  1  1
  9 15  1  0
  6 16  1  0
  8 16  1  0
M  END
> <Source_Id>
C00881
M_dcyt_c
M_dcyt_l
M_dcyt_n

> <Synonyms>
Deoxycytidine
Deoxycytidine
Deoxycytidine
Deoxycytidine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Deoxycytidine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
29087

> <Molecular_Formula>
C9H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.090607

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 11  7  1  1
  3 12  1  0
 11 14  1  0
 14 15  1  0
 13 17  2  0
 13 18  1  0
 16 19  1  0
 15 20  1  0
  1 21  1  0
  2 21  1  0
  8 21  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 12 23  2  0
  4 24  1  0
 19 24  2  0
  9 25  2  0
 17 25  1  0
  9 26  1  0
 18 26  2  0
 10 27  2  0
 13 27  1  0
 10 28  1  0
 18 28  1  0
 20 28  1  1
 12 29  1  0
 14 30  1  1
 15 31  1  1
 16 32  1  1
 19 33  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 20 40  1  0
 34 42  1  0
 35 42  2  0
 38 42  1  0
 41 42  1  0
 36 43  1  0
 37 43  2  0
 39 43  1  0
 41 43  1  0
  6 44  1  0
M  CHG  2  29  -1  33  -1
M  END
> <Source_Id>
C00882
M_dpcoa_c
M_dpcoa_l

> <Synonyms>
Dephospho-CoA
Dephospho-CoA
Dephospho-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Dephospho-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCS)[O-])[O-]

> <MMDid>
29088

> <Molecular_Formula>
C21H33N7O13P2S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
685.132135

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  4 15  1  0
 13 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
  3 24  1  0
 10 24  1  0
 19 24  1  0
 20 25  1  0
  7 26  1  0
 14 26  2  0
  6 27  1  0
 22 27  2  0
 11 28  2  0
 20 28  1  0
 11 29  1  0
 21 29  2  0
 12 30  2  0
 16 30  1  0
 12 31  1  0
 21 31  1  0
 23 31  1  1
 14 32  1  0
 15 33  2  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 23 46  1  0
 18 47  1  1
 37 49  1  0
 38 49  1  0
 39 49  2  0
 47 49  1  0
 40 50  1  0
 41 50  2  0
 44 50  1  0
 48 50  1  0
 42 51  1  0
 43 51  2  0
 45 51  1  0
 48 51  1  0
  8 52  1  0
 15 52  1  0
M  CHG  3  32  -1  36  -1  37  -1
M  END
> <Source_Id>
C00894
M_prpncoa_m
M_prpncoa_x

> <Synonyms>
Propenoyl-CoA
Propenoyl-CoA
Propenoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Propenoyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)C=C)[O-])[O-]

> <MMDid>
29089

> <Molecular_Formula>
C24H35N7O17P3S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
818.100658

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  1
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 11 20  1  1
  4 21  1  0
 11 21  1  0
  3 22  1  0
 12 22  1  0
 10 23  1  1
 12 23  1  1
M  END
> <Source_Id>
C00897

> <Synonyms>
alpha-Maltose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-Maltose

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
29090

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  2  6  1  0
  5  6  2  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C00906

> <Synonyms>
5,6-Dihydrothymine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-Dihydrothymine

> <Canonical_Smiles>
CC1CN=C(O)N=C1O

> <MMDid>
29091

> <Molecular_Formula>
C5H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.058578

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 18 15  1  1
 19 16  1  1
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 19 23  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C00909
M_leuktrA4_c
M_leuktrA4_r

> <Synonyms>
Leukotriene A4
Leukotriene A4
Leukotriene A4

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene A4

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H]1O[C@H]1CCCC(=O)[O-]

> <MMDid>
29092

> <Molecular_Formula>
C20H29O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
317.211121

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 14 15  2  0
  5 16  1  0
  8 16  1  0
  6 17  1  0
 11 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  1  0
 14 19  1  0
 12 20  2  0
 14 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  2  0
M  CHG  1  21  -1
M  END
> <Source_Id>
C00921

> <Synonyms>
Dihydropteroate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dihydropteroate

> <Canonical_Smiles>
OC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=N)N=C3[O-])cc1

> <MMDid>
29093

> <Molecular_Formula>
C14H13N6O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.104365

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  1  7  2  0
  8 10  1  0
  9 11  1  0
  2 16  1  0
  3 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  1  0
 19 22  1  0
  9 23  1  0
 20 23  2  0
 12 24  2  0
 16 24  1  0
 14 25  2  0
 17 25  1  0
 13 26  2  0
 18 26  1  0
 12 27  1  0
 19 27  2  0
 13 28  1  0
 20 28  1  0
 14 29  1  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 15 31  2  0
 23 31  1  0
 10 32  1  0
 11 33  1  0
 24 34  1  0
 25 34  1  0
 26 35  1  0
 29 35  2  0
 27 36  1  0
 30 36  1  0
 28 37  2  0
 31 37  1  0
 32 38  2  0
 32 39  1  0
 33 40  2  0
 33 41  1  0
M  CHG  3  34  -1  39  -1  42   5
M  END
> <Source_Id>
C00923

> <Synonyms>
Ferricytochrome

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ferricytochrome

> <Canonical_Smiles>
[Fe+5].CC1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[n-]2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)[O-])c3C

> <MMDid>
29094

> <Molecular_Formula>
C33H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
602.1836178

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  1  7  2  0
  8 10  1  0
  9 11  1  0
  2 16  1  0
  3 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  1  0
 19 22  1  0
  9 23  1  0
 20 23  2  0
 12 24  2  0
 16 24  1  0
 14 25  2  0
 17 25  1  0
 13 26  2  0
 18 26  1  0
 12 27  1  0
 19 27  2  0
 13 28  1  0
 20 28  1  0
 14 29  1  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 15 31  2  0
 23 31  1  0
 10 32  1  0
 11 33  1  0
 24 34  1  0
 25 34  1  0
 26 35  1  0
 29 35  2  0
 27 36  1  0
 30 36  1  0
 28 37  2  0
 31 37  1  0
 32 38  2  0
 32 39  1  0
 33 40  2  0
 33 41  1  0
M  CHG  2  34  -1  39  -1
M  END
> <Source_Id>
C00924

> <Synonyms>
Ferrocytochrome

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ferrocytochrome

> <Canonical_Smiles>
[Fe+4].CC1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[n-]2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)[O-])c3C

> <MMDid>
29095

> <Molecular_Formula>
C33H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
602.1830688

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  5  6  2  0
  3  7  1  0
  6  7  1  0
  4  8  1  0
  7  8  2  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C00931
M_ppbng_c

> <Synonyms>
Porphobilinogen
Porphobilinogen

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Porphobilinogen

> <Canonical_Smiles>
NCc1[nH]cc(CCC(=O)[O-])c1CC(=O)O

> <MMDid>
29096

> <Molecular_Formula>
C10H13N2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
225.086984

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C00940

> <Synonyms>
2-Oxoglutaramate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Oxoglutaramate

> <Canonical_Smiles>
OC(=O)C(=O)CCC(=N)[O-]

> <MMDid>
29097

> <Molecular_Formula>
C5H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
144.029135

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  8 17  1  0
  1 20  1  0
  3 21  1  0
  9 21  1  0
  6 22  1  1
 18 23  1  0
 19 23  2  0
 20 23  1  0
 22 23  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
C00942
M_35cgmp_c
M_35cgmp_e
M_35cgmp_g
M_35cgmp_n

> <Synonyms>
3',5'-Cyclic GMP
3',5'-Cyclic GMP
3',5'-Cyclic GMP
3',5'-Cyclic GMP
3',5'-Cyclic GMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3',5'-Cyclic GMP

> <Canonical_Smiles>
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n3cnc4C(=NC(=N)Nc34)[O-]

> <MMDid>
29098

> <Molecular_Formula>
C10H11N5O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
344.039063

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
M  CHG  1  12  -1
M  END
> <Source_Id>
C00944

> <Synonyms>
3-Dehydroquinate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Dehydroquinate

> <Canonical_Smiles>
O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)[O-]

> <MMDid>
29099

> <Molecular_Formula>
C7H9O6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
189.039366

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 12 19  1  0
 17 20  1  1
M  END
> <Source_Id>
C00951
D00105

> <Synonyms>
Estradiol-17beta
Estradiol (JAN/USP/INN)
 Climara (TN)
 Divigel (TN)
 Estrace (TN)
 Estraderm (TN)
 Estrasorb (TN)
 Estring (TN)
 Estrogel (TN)
 Innofem (TN)
 Vagifem (TN)
 Vivelle (TN)

> <Source>
Edinburgh_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Estradiol-17beta

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@H]2O

> <MMDid>
29100

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C00956

> <Synonyms>
L-2-Aminoadipate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-2-Aminoadipate

> <Canonical_Smiles>
NC(CCCC(=O)[O-])C(=O)O

> <MMDid>
29101

> <Molecular_Formula>
C6H10NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
160.060435

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C00957
M_mercppyr_c
M_mercppyr_m

> <Synonyms>
Mercaptopyruvate
Mercaptopyruvate
Mercaptopyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Mercaptopyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=O)CS

> <MMDid>
29102

> <Molecular_Formula>
C3H3O3S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
118.979742

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
C00962

> <Synonyms>
beta-D-Galactose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
beta-D-Galactose

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
29103

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  1  8  1  0
  4  9  1  0
  7  9  2  0
  2 10  1  0
  6 10  2  0
  6 11  1  0
  9 11  1  0
  3 12  1  0
 11 12  2  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 12 14  1  0
  8 15  1  0
 10 16  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
C00978
M_Nacsertn_c

> <Synonyms>
N-Acetylserotonin
N-Acetylserotonin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylserotonin

> <Canonical_Smiles>
CC(=[NH+]CCc1c[nH]c2ccc(O)cc12)O

> <MMDid>
29104

> <Molecular_Formula>
C12H15N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
219.113902

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
M  CHG  2   4   1   5   1
M  END
> <Source_Id>
C00986
M_13dampp_c

> <Synonyms>
1,3-Diaminopropane
1,3-Diaminopropane

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1,3-Diaminopropane

> <Canonical_Smiles>
[NH3+]CCC[NH3+]

> <MMDid>
29105

> <Molecular_Formula>
C3H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
76.101146

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  5  9  1  0
  6  9  1  0
  7  9  2  0
  8  9  1  0
M  CHG  3   4  -1   5  -1   6  -1
M  END
> <Source_Id>
C00988
M_2pglyc_c

> <Synonyms>
2-Phosphoglycolate
2-Phosphoglycolate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Phosphoglycolate

> <Canonical_Smiles>
[O-]C(=O)COP(=O)([O-])[O-]

> <MMDid>
29106

> <Molecular_Formula>
C2H2O6P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
152.957255

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C01005
M_pser_DASH_L_c

> <Synonyms>
O-Phospho-L-serine
O-Phospho-L-serine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
O-Phospho-L-serine

> <Canonical_Smiles>
N[C@@H](COP(=O)(O)O)C(=O)[O-]

> <MMDid>
29107

> <Molecular_Formula>
C3H7NO6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
184.000552

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C01013
M_3hpp_c

> <Synonyms>
3-Hydroxypropanoate
3-Hydroxypropanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxypropanoate

> <Canonical_Smiles>
OCCC(=O)[O-]

> <MMDid>
29108

> <Molecular_Formula>
C3H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
89.023321

$$$$

  SciTegic01210910592D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 18  1  0
 16 18  2  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  9 22  1  0
 18 22  1  0
 10 23  1  0
 19 23  1  0
 11 24  1  0
 20 24  1  0
 12 25  1  0
 21 25  1  0
 13 26  1  0
 22 26  2  0
 13 27  1  0
 19 27  2  0
 14 28  1  0
 20 28  2  0
 15 29  1  0
 21 29  2  0
 14 30  1  0
 23 30  2  0
 15 31  1  0
 24 31  2  0
 17 32  1  0
 25 32  2  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 26 41  1  0
 27 42  1  0
 30 42  1  0
 28 43  1  0
 31 43  1  0
 29 44  1  0
 32 44  1  0
 17 45  1  0
 33 46  2  0
 33 47  1  0
 34 48  2  0
 34 49  1  0
 35 50  2  0
 35 51  1  0
 36 52  2  0
 36 53  1  0
 37 54  2  0
 37 55  1  0
 38 56  2  0
 38 57  1  0
 39 58  2  0
 39 59  1  0
 40 60  2  0
 40 61  1  0
M  CHG  8  47  -1  49  -1  51  -1  53  -1  55  -1  57  -1  59  -1  61  -1
M  END
> <Source_Id>
C01024
M_hmbil_c

> <Synonyms>
Hydroxymethylbilane
Hydroxymethylbilane

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Hydroxymethylbilane

> <Canonical_Smiles>
OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(=O)[O-])c4CC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-])c(CCC(=O)[O-])c2CC(=O)[O-])c(CCC(=O)[O-])c1CC(=O)[O-]

> <MMDid>
29109

> <Molecular_Formula>
C40H38N4O17

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
846.218809

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  4  1  1
  2  8  1  0
  3  9  1  0
  7 10  1  0
  6 11  1  0
  6 12  1  1
  3 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  5 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
  4 22  1  0
  5 22  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
C01031
M_Sfglutth_c

> <Synonyms>
S-Formylglutathione
S-Formylglutathione

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
S-Formylglutathione

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CSC=O)C(=NCC(=O)O)O)[O-])C(=O)O

> <MMDid>
29110

> <Molecular_Formula>
C11H16N3O7S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
334.070349

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  2 14  1  0
  5 14  1  0
 15 10  1  1
  6 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 14 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 20 26  1  0
 21 27  1  0
  8 28  1  0
 16 28  2  0
  7 29  1  0
 23 29  2  0
 12 30  2  0
 21 30  1  0
 12 31  1  0
 22 31  2  0
 13 32  2  0
 17 32  1  0
 13 33  1  0
 22 33  1  0
 24 33  1  1
 16 34  1  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 25 38  2  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  9 54  1  0
 25 54  1  0
M  CHG  3  34  -1  37  -1  39  -1
M  END
> <Source_Id>
C01033
M_2mbcoa_m

> <Synonyms>
2-Methylbutanoyl-CoA
2-Methylbutanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylbutanoyl-CoA

> <Canonical_Smiles>
CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29111

> <Molecular_Formula>
C26H41N7O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
848.147608

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  5  1  0
  3  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
C01036
M_4fumacac_c

> <Synonyms>
4-Maleylacetoacetate
4-Fumarylacetoacetate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Maleylacetoacetate

> <Canonical_Smiles>
[O-]C(=O)CC(=O)CC(=O)C=CC(=O)[O-]

> <MMDid>
29112

> <Molecular_Formula>
C8H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
198.015342

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  2  5  1  0
  4  6  1  0
  3  7  2  0
  4  7  1  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
C01042
M_Nacasp_c

> <Synonyms>
N-Acetyl-L-aspartate
N-Acetyl-L-aspartate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-L-aspartate

> <Canonical_Smiles>
CC(=N[C@@H](CC(=O)[O-])C(=O)O)[O-]

> <MMDid>
29113

> <Molecular_Formula>
C6H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
173.031326

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  1  4  1  0
  3  5  1  0
  2  6  2  0
  3  6  1  0
  2  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
C01044

> <Synonyms>
N-Formyl-L-aspartate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Formyl-L-aspartate

> <Canonical_Smiles>
OC(=O)[C@H](CC(=O)[O-])N=C[O-]

> <MMDid>
29114

> <Molecular_Formula>
C5H5NO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
159.015676

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  1  1  1
  2  5  1  0
  4  6  1  0
  3  7  2  0
  4  7  1  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
C01045

> <Synonyms>
N-Formyl-L-glutamate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Formyl-L-glutamate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])N=C[O-]

> <MMDid>
29115

> <Molecular_Formula>
C6H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
173.031326

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 17 21  1  0
 10 22  1  0
 19 22  1  0
 11 23  1  0
 18 23  1  0
 12 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 13 26  1  0
 18 26  2  0
 14 27  1  0
 19 27  2  0
 15 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 15 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 16 32  1  0
 24 32  2  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 25 41  1  0
 29 41  1  0
 26 42  1  0
 31 42  1  0
 27 43  1  0
 30 43  1  0
 28 44  1  0
 32 44  1  0
 33 45  2  0
 33 46  1  0
 34 47  2  0
 34 48  1  0
 35 49  2  0
 35 50  1  0
 36 51  2  0
 36 52  1  0
 37 53  2  0
 37 54  1  0
 38 55  2  0
 38 56  1  0
 39 57  2  0
 39 58  1  0
 40 59  2  0
 40 60  1  0
M  CHG  8  46  -1  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1  60  -1
M  END
> <Source_Id>
C01051
M_uppg3_c

> <Synonyms>
Uroporphyrinogen III
Uroporphyrinogen III

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Uroporphyrinogen III

> <Canonical_Smiles>
[O-]C(=O)CCc1c(CC(=O)[O-])c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(CCC(=O)[O-])c5CC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-]

> <MMDid>
29116

> <Molecular_Formula>
C40H36N4O16

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
828.208244

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 12 20  1  0
 13 21  1  0
 22 23  1  0
  1 24  1  0
  2 24  1  0
 14 24  2  0
  3 25  1  0
 15 25  2  0
 18 25  1  0
  4 26  1  0
 16 26  2  0
 19 26  1  0
  5 27  1  0
 17 27  1  0
 20 27  2  0
  6 28  1  0
 21 28  2  0
 22 28  1  0
 29 23  1  1
  7 30  1  0
  8 30  1  0
 29 30  1  0
 29 31  1  0
 30 31  1  0
M  END
> <Source_Id>
C01054
M_Ssq23epx_r

> <Synonyms>
(S)-2,3-Epoxysqualene
(S)-Squalene-2,3-epoxide

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-2,3-Epoxysqualene

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CC[C@@H]1OC1(C)C)C)C)C

> <MMDid>
29117

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  8 13  1  0
  9 14  2  0
  9 15  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C01060
M_35diotyr_c

> <Synonyms>
3,5-Diiodo-L-tyrosine
3,5-Diiodo-L-tyrosine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,5-Diiodo-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O

> <MMDid>
29118

> <Molecular_Formula>
C9H8I2NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
431.858806

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  1  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  1  0
 10 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 13 26  1  0
 19 26  2  0
 14 27  1  0
 18 27  2  0
 15 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 15 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 16 32  1  0
 24 32  2  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  1  0
 31 37  1  0
 28 38  1  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  2  40  -1  42  -1
M  END
> <Source_Id>
C01079
M_pppg9_c
M_pppg9_m

> <Synonyms>
Protoporphyrinogen IX
Protoporphyrinogen IX
Protoporphyrinogen IX

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Protoporphyrinogen IX

> <Canonical_Smiles>
Cc1c(CCC(=O)[O-])c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(=O)[O-]

> <MMDid>
29119

> <Molecular_Formula>
C34H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
566.288208

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  CHG  3  16   1  17  -1  18  -1
M  END
> <Source_Id>
C01081

> <Synonyms>
Thiamin monophosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Thiamin monophosphate

> <Canonical_Smiles>
Cl.CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)C(=N)N1

> <MMDid>
29120

> <Molecular_Formula>
C12H17ClN4O4PS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
379.03911771

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C01089
M_bhb_m

> <Synonyms>
(R)-3-Hydroxybutanoate
(R)-3-Hydroxybutanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxybutanoate

> <Canonical_Smiles>
C[C@@H](O)CC(=O)[O-]

> <MMDid>
29121

> <Molecular_Formula>
C4H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.038971

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  1  7  1  0
  4  8  1  1
  5  9  1  1
  6 10  1  4
  2 14  1  0
  3 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C01094

> <Synonyms>
D-Fructose 1-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Fructose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(O)(COP(=O)(O)[O-])[C@@H](O)[C@@H]1O

> <MMDid>
29122

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C01096

> <Synonyms>
Sorbitol 6-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Sorbitol 6-phosphate

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)[O-]

> <MMDid>
29123

> <Molecular_Formula>
C6H14O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
261.036998

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  5 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  2  0
  9 17  1  0
 10 18  2  0
  2 22  1  0
  4 23  1  0
  8 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  CHG  2  13  -1  17  -1
M  END
> <Source_Id>
C01103
M_orot5p_c

> <Synonyms>
Orotidine 5'-phosphate
Orotidine 5'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Orotidine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C(=O)N=C([O-])C=C2C(=O)[O-]

> <MMDid>
29124

> <Molecular_Formula>
C10H11N2O11P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
366.008952

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  4  5  1  0
  6  1  1  1
  2  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
C01107
M_5pmev_x

> <Synonyms>
(R)-5-Phosphomevalonate
(R)-5-Phosphomevalonate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-5-Phosphomevalonate

> <Canonical_Smiles>
C[C@@](O)(CCOP(=O)(O)[O-])CC(=O)[O-]

> <MMDid>
29125

> <Molecular_Formula>
C6H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
226.023144

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  2 10  1  0
  3 11  1  0
  6 12  1  1
  7 13  1  1
  8 14  1  0
  4 15  1  0
  8 15  1  0
M  END
> <Source_Id>
C01132
M_acgal_g

> <Synonyms>
N-Acetyl-D-galactosamine
N-Acetyl-D-galactosamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O)O

> <MMDid>
29126

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  3  8  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  7 11  1  0
  9 11  1  0
  5 12  1  0
  8 12  2  0
  4 13  1  0
 10 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
  7 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  6 22  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C01134
M_pan4p_c

> <Synonyms>
Pantetheine 4'-phosphate
Pantetheine 4'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Pantetheine 4'-phosphate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)C(O)C(=NCCC(=NCCS)[O-])O

> <MMDid>
29127

> <Molecular_Formula>
C11H22N2O7PS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
357.087987

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1  8  1  0
  4  9  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  7 14  1  0
  8 15  1  0
  9 15  1  0
M  END
> <Source_Id>
C01136

> <Synonyms>
S-Acetyldihydrolipoamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-Acetyldihydrolipoamide

> <Canonical_Smiles>
CC(=O)SC(CCS)CCCCC(=N)O

> <MMDid>
29128

> <Molecular_Formula>
C10H19NO2S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.085721

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  2  3  1  0
  2  4  1  0
  8  5  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  3 15  1  0
 12 16  1  0
  6 17  2  0
 12 17  1  0
  6 18  1  0
 13 18  2  0
  7 19  2  0
  9 19  1  0
  7 20  1  0
 13 20  1  0
 14 20  1  1
 10 21  1  1
 11 22  1  1
  8 23  1  0
 14 23  1  0
  1 24  1  0
  4 24  1  0
  5 24  1  0
M  CHG  2  15   1  24   1
M  END
> <Source_Id>
C01137
M_ametam_c

> <Synonyms>
S-Adenosylmethioninamine
S-Adenosylmethioninamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
S-Adenosylmethioninamine

> <Canonical_Smiles>
C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
29129

> <Molecular_Formula>
C14H24N6O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
356.164158

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  4  5  1  0
  6  1  1  1
  2  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 15  1  0
 10 17  1  0
 11 17  1  0
 12 17  2  0
 16 17  1  0
 13 18  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
M  CHG  4   8  -1  10  -1  11  -1  13  -1
M  END
> <Source_Id>
C01143
M_5dpmev_x

> <Synonyms>
(R)-5-Diphosphomevalonate
(R)-5-Diphosphomevalonate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-5-Diphosphomevalonate

> <Canonical_Smiles>
C[C@@](O)(CCOP(=O)([O-])OP(=O)([O-])[O-])CC(=O)[O-]

> <MMDid>
29130

> <Molecular_Formula>
C6H10O10P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
303.972728

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  1  0
  5 28  1  0
 23 28  1  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  1  0
 15 34  2  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  2  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  END
> <Source_Id>
C01144

> <Synonyms>
(S)-3-Hydroxybutanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
29131

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C01146

> <Synonyms>
2-Hydroxy-3-oxopropanoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxy-3-oxopropanoate

> <Canonical_Smiles>
OC(C=O)C(=O)[O-]

> <MMDid>
29132

> <Molecular_Formula>
C3H3O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.002586

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1 12  1  0
  2 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
 13 15  1  0
M  CHG  4   5  -1   6  -1   7  -1   9  -1
M  END
> <Source_Id>
C01159
M_23dpg_c

> <Synonyms>
2,3-Bisphospho-D-glycerate
2,3-Disphospho-D-glycerate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2,3-Bisphospho-D-glycerate

> <Canonical_Smiles>
OP(=O)([O-])O[C@H](COP(=O)([O-])[O-])C(=O)[O-]

> <MMDid>
29133

> <Molecular_Formula>
C3H4O10P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
261.925778

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C01161
M_34dhpha_c

> <Synonyms>
3,4-Dihydroxyphenylacetate
3,4-Dihydroxyphenylacetate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccc([O-])c(O)c1

> <MMDid>
29134

> <Molecular_Formula>
C8H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.033886

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  3  1  1
  6  7  1  0
  3  8  1  0
  1 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  5 12  1  1
  6 13  1  1
  8 14  1  0
  9 15  1  0
  2 19  1  0
  4 20  1  0
  7 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C01168

> <Synonyms>
Pseudouridine 5'-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Pseudouridine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)c2cnc(O)nc2[O-]

> <MMDid>
29135

> <Molecular_Formula>
C9H12N2O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
323.027496

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  9  3  1  1
  7  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
  8 18  1  0
  9 19  1  0
 12 19  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C01169

> <Synonyms>
S-Succinyldihydrolipoamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-Succinyldihydrolipoamide

> <Canonical_Smiles>
OC(=O)CCC(=O)S[C@@H](CCS)CCCCC(=N)[O-]

> <MMDid>
29136

> <Molecular_Formula>
C12H20NO4S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
306.082827

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  2  0
  7  1  1  1
  2  8  1  0
  9  5  1  1
  7  9  1  0
 10  6  1  1
  3 11  1  0
  7 13  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
  8 19  2  0
 12 19  1  1
 11 20  2  0
 18 20  1  0
  4 21  1  0
 16 21  1  1
 18 21  1  0
  5 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  1
 14 26  1  1
 15 27  1  1
 18 28  2  0
  6 33  1  0
 10 34  1  0
 16 34  1  0
  9 35  1  0
 17 35  1  0
 17 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  CHG  2  23  -1  24  -1
M  END
> <Source_Id>
C01170

> <Synonyms>
UDP-N-acetyl-D-mannosamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
UDP-N-acetyl-D-mannosamine

> <Canonical_Smiles>
C[C@H]1[C@H](O)[C@H](N=C(C)[O-])C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])O[C@@H]1CO

> <MMDid>
29137

> <Molecular_Formula>
C18H27N3O16P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
603.085563

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
  9 13  2  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C01179
M_34hpp_c
M_34hpp_m

> <Synonyms>
3-(4-Hydroxyphenyl)pyruvate
3-(4-Hydroxyphenyl)pyruvate
3-(4-Hydroxyphenyl)pyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-(4-Hydroxyphenyl)pyruvate

> <Canonical_Smiles>
OC(=O)C(=O)Cc1ccc([O-])cc1

> <MMDid>
29138

> <Molecular_Formula>
C9H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
179.033886

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  1
  8 13  1  1
  9 14  1  1
 11 15  2  0
 11 16  1  0
  5 20  1  0
  7 21  1  0
 10 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  3  12   1  16  -1  18  -1
M  END
> <Source_Id>
C01185
M_nicrnt_c
M_nicrnt_m
M_nicrnt_n

> <Synonyms>
Nicotinate D-ribonucleotide
Nicotinate D-ribonucleotide
Nicotinate D-ribonucleotide
Nicotinate D-ribonucleotide

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinate D-ribonucleotide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)[O-])[n+]2cccc(c2)C(=O)[O-]

> <MMDid>
29139

> <Molecular_Formula>
C11H13NO9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
334.032247

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C01188
M_3hmp_m

> <Synonyms>
3-Hydroxy-2-methylpropanoate
3-Hydroxy-2-methylpropanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxy-2-methylpropanoate

> <Canonical_Smiles>
CC(CO)C(=O)[O-]

> <MMDid>
29140

> <Molecular_Formula>
C4H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.038971

$$$$

  SciTegic01210910592D

 57 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  1  0
 41 40  1  1
 37 42  1  0
 41 42  1  0
 43 39  1  1
 38 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 41 49  1  0
 44 49  1  0
 39 50  1  0
 42 51  1  1
 44 52  2  0
 45 53  1  1
 46 54  1  1
 47 55  1  1
 40 56  1  0
 48 56  1  1
 43 57  1  0
 48 57  1  0
M  END
> <Source_Id>
C01190

> <Synonyms>
Glucosylceramide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Glucosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
29141

> <Molecular_Formula>
C48H93NO8

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.690119

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  6  1  0
  2  6  1  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  7  8  2  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C01197
M_34dhcinm_c

> <Synonyms>
3,4-Dihydroxy-trans-cinnamate
3,4-Dihydroxy-trans-cinnamate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxy-trans-cinnamate

> <Canonical_Smiles>
OC(=O)C=Cc1ccc([O-])c(O)c1

> <MMDid>
29142

> <Molecular_Formula>
C9H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
179.033886

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 25  1  1
  2 26  1  1
  3 27  1  1
  4 28  1  1
  5 29  1  1
  6 30  1  1
  7 31  1  0
  8 31  1  0
  9 31  2  0
 25 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  2  0
 26 32  1  0
 13 33  1  0
 14 33  1  0
 15 33  2  0
 27 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  2  0
 28 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  2  0
 29 35  1  0
 22 36  1  0
 23 36  1  0
 24 36  2  0
 30 36  1  0
M  CHG  6   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1
M  END
> <Source_Id>
C01204
M_minohp_c
M_minohp_n

> <Synonyms>
myo-Inositol hexakisphosphate
myo-Inositol hexakisphosphate
myo-Inositol hexakisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
myo-Inositol hexakisphosphate

> <Canonical_Smiles>
OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)(O)O

> <MMDid>
29143

> <Molecular_Formula>
C6H12O24P6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
653.811138

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 12  1  1  1
 13  8  1  1
  4 14  1  0
 13 17  1  0
 16 17  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
 12 23  1  0
 12 24  1  0
  2 25  1  0
  3 25  1  0
  9 25  1  0
 18 25  1  0
 19 26  1  0
  6 27  1  0
 14 27  1  0
  5 28  1  0
 21 28  1  0
 10 29  2  0
 19 29  1  0
 10 30  1  0
 20 30  2  0
 11 31  2  0
 15 31  1  0
 11 32  1  0
 20 32  1  0
 22 32  1  1
 14 33  2  0
 16 34  1  1
 18 35  1  1
 21 36  2  0
 23 37  1  0
 23 38  2  0
 24 39  2  0
  8 47  1  0
  9 48  1  0
 13 49  1  0
 22 49  1  0
 17 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  7 55  1  0
 24 55  1  0
M  END
> <Source_Id>
C01213

> <Synonyms>
(R)-2-Methyl-3-oxopropanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-2-Methyl-3-oxopropanoyl-CoA

> <Canonical_Smiles>
C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
29144

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  1
  3  8  1  1
  4  9  1  1
  5 10  2  0
  6 11  1  0
  6 12  2  0
  1 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  CHG  2  11  -1  13  -1
M  END
> <Source_Id>
C01218

> <Synonyms>
6-Phospho-2-dehydro-D-gluconate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6-Phospho-2-dehydro-D-gluconate

> <Canonical_Smiles>
O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H](O)C(=O)C(=O)[O-]

> <MMDid>
29145

> <Molecular_Formula>
C6H9O10P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
271.992239

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  5  1  0
  2  6  1  0
  4  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 17  1  1
  6 18  1  1
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
C01220
M_mi14p_c
M_mi14p_n

> <Synonyms>
1D-myo-Inositol 1,4-bisphosphate
1D-myo-Inositol 1,4-bisphosphate
1D-myo-Inositol 1,4-bisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4-bisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]1OP(=O)(O)O

> <MMDid>
29146

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  7 22  2  0
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 13 27  1  0
  2 32  1  0
  4 33  1  0
 15 33  1  0
  5 34  1  0
 14 34  1  0
 15 35  1  1
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  CHG  2  27  -1  28  -1
M  END
> <Source_Id>
C01222
M_gdpddman_c

> <Synonyms>
GDP-4-dehydro-6-deoxy-D-mannose
GDP-4-dehydro-6-deoxy-D-mannose

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
GDP-4-dehydro-6-deoxy-D-mannose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)[O-])[C@@H](O)[C@@H](O)C1=O

> <MMDid>
29147

> <Molecular_Formula>
C16H21N5O15P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
585.049846

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  1 10  1  0
  3 11  1  1
  4 12  1  1
  5 13  1  1
  6 14  1  1
  7 15  1  1
  8 16  1  1
  2 19  1  0
  9 20  1  1
 17 21  1  0
 18 21  2  0
 19 21  1  0
 20 21  1  0
M  END
> <Source_Id>
C01225

> <Synonyms>
sn-glycero-3-Phospho-1-inositol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
sn-glycero-3-Phospho-1-inositol

> <Canonical_Smiles>
OC[C@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
29148

> <Molecular_Formula>
C9H19O11P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.066502

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  4 10  1  0
  8 11  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  3 14  1  1
  4 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 10 21  1  1
  2 22  1  0
 12 22  1  0
 11 23  1  1
 12 23  1  1
M  END
> <Source_Id>
C01235

> <Synonyms>
1-alpha-D-Galactosyl-myo-inositol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-alpha-D-Galactosyl-myo-inositol

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
29149

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  6 10  2  0
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C01236
M_6pgl_c
M_6pgl_r

> <Synonyms>
D-Glucono-1,5-lactone 6-phosphate
6-phospho-D-glucono-1,5-lactone
6-phospho-D-glucono-1,5-lactone

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucono-1,5-lactone 6-phosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)(O)[O-])OC(=O)[C@@H]1O

> <MMDid>
29150

> <Molecular_Formula>
C6H10O9P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
257.005698

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  1
  3 10  2  0
  5 10  1  1
  2 11  1  0
  3 12  1  0
  6 13  1  1
  7 14  1  1
  4 15  1  0
  8 15  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C01239

> <Synonyms>
N-Acetyl-beta-D-glucosaminylamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-beta-D-glucosaminylamine

> <Canonical_Smiles>
CC(=N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O)O

> <MMDid>
29151

> <Molecular_Formula>
C8H17N2O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
221.114297

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 19  1  1
  5 20  1  1
  6 21  1  1
 10 22  1  0
 11 22  1  0
 12 22  2  0
 19 22  1  0
 13 23  1  0
 14 23  1  0
 15 23  2  0
 20 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 21 24  1  0
M  END
> <Source_Id>
C01243

> <Synonyms>
1D-myo-Inositol 1,3,4-trisphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4-trisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1OP(=O)(O)O

> <MMDid>
29152

> <Molecular_Formula>
C6H15O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.962386

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 14  1  0
  2 14  1  0
  7 14  2  0
  3 15  1  0
  8 15  1  0
  9 15  2  0
  4 16  1  0
 10 16  1  0
 11 16  1  0
 17 13  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 18 23  1  1
 19 24  1  1
 20 25  1  1
 12 28  1  0
 17 29  1  0
 21 29  1  0
 21 30  1  1
 26 31  1  0
 27 31  2  0
 28 31  1  0
 30 31  1  0
M  END
> <Source_Id>
C01246

> <Synonyms>
Dolichyl beta-D-glucosyl phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dolichyl beta-D-glucosyl phosphate

> <Canonical_Smiles>
CC(CCOP(=O)(O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC\C=C(/C)\CCC=C(C)C

> <MMDid>
29153

> <Molecular_Formula>
C21H39O9P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.233172

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C01252
M_4aphdob_c

> <Synonyms>
4-(2-Aminophenyl)-2,4-dioxobutanoate
4-(2-Aminophenyl)-2,4-dioxobutanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-(2-Aminophenyl)-2,4-dioxobutanoate

> <Canonical_Smiles>
Nc1ccccc1C(=O)CC(=O)C(=O)[O-]

> <MMDid>
29154

> <Molecular_Formula>
C10H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
206.044785

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  7  1  1  1
  8  2  1  1
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  2  0
 10 16  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  3 23  2  0
 15 23  1  0
  4 24  2  0
 16 24  1  0
  3 25  1  0
 17 25  2  0
  4 26  1  0
 18 26  2  0
  5 27  2  0
  9 27  1  0
  6 28  2  0
 10 28  1  0
  5 29  1  0
 17 29  1  0
 19 29  1  1
  6 30  1  0
 18 30  1  0
 20 30  1  1
 11 31  1  1
 12 32  1  1
 13 33  1  1
 14 34  1  1
  1 43  1  0
  2 44  1  0
  7 45  1  0
 19 45  1  0
  8 46  1  0
 20 46  1  0
 35 50  1  0
 36 50  2  0
 43 50  1  0
 47 50  1  0
 37 51  1  0
 38 51  2  0
 44 51  1  0
 48 51  1  0
 39 52  1  0
 40 52  2  0
 47 52  1  0
 49 52  1  0
 41 53  1  0
 42 53  2  0
 48 53  1  0
 49 53  1  0
M  CHG  4  35  -1  37  -1  39  -1  41  -1
M  END
> <Source_Id>
C01260
M_ap4a_c

> <Synonyms>
P1,P4-Bis(5'-adenosyl) tetraphosphate
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-adenosyl) tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
29155

> <Molecular_Formula>
C20H24N10O19P4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
832.014777

$$$$

  SciTegic01210910592D

 55 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 13  2  0
  8 14  2  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 19 21  2  0
 20 22  2  0
  3 23  2  0
  7 23  1  0
  4 24  2  0
  8 24  1  0
 13 25  1  0
 19 25  1  0
 14 26  1  0
 20 26  1  0
 15 27  2  0
 19 27  1  0
 16 28  2  0
 20 28  1  0
  3 29  1  0
 13 29  1  0
 17 29  1  1
  4 30  1  0
 14 30  1  0
 18 30  1  1
  9 31  1  1
 10 32  1  1
 11 33  1  1
 12 34  1  1
 15 35  1  0
 16 36  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
 17 47  1  0
  6 48  1  0
 18 48  1  0
 37 52  1  0
 38 52  2  0
 45 52  1  0
 49 52  1  0
 39 53  1  0
 40 53  2  0
 46 53  1  0
 50 53  1  0
 41 54  1  0
 42 54  2  0
 49 54  1  0
 51 54  1  0
 43 55  1  0
 44 55  2  0
 50 55  1  0
 51 55  1  0
M  CHG  4  35  -1  36  -1  37  -1  39  -1
M  END
> <Source_Id>
C01261

> <Synonyms>
P1,P4-Bis(5'-guanosyl) tetraphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-guanosyl) tetraphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)[O-])n5cnc6C(=NC(=N)Nc56)[O-]

> <MMDid>
29156

> <Molecular_Formula>
C20H24N10O21P4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
864.004607

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  1
  9 25  1  0
 10 25  1  0
 11 25  2  0
 21 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  2  0
 22 26  1  0
 15 27  1  0
 16 27  1  0
 17 27  2  0
 23 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 24 28  1  0
M  CHG  4   9  -1  10  -1  12  -1  13  -1
M  END
> <Source_Id>
C01272
M_mi1345p_c
M_mi1345p_n

> <Synonyms>
1D-myo-Inositol 1,3,4,5-tetrakisphosphate
1D-myo-Inositol 1,3,4,5-tetrakisphosphate
1D-myo-Inositol 1,3,4,5-tetrakisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,5-tetrakisphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
29157

> <Molecular_Formula>
C6H12O18P4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
495.895222

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2 23  1  1
  3 24  1  1
  4 25  1  1
  5 26  1  1
  6 27  1  1
  8 28  1  0
  9 28  1  0
 10 28  2  0
 23 28  1  0
 11 29  1  0
 12 29  1  0
 13 29  2  0
 24 29  1  0
 14 30  1  0
 15 30  1  0
 16 30  2  0
 25 30  1  0
 17 31  1  0
 18 31  1  0
 19 31  2  0
 26 31  1  0
 20 32  1  0
 21 32  1  0
 22 32  2  0
 27 32  1  0
M  CHG  5   8  -1   9  -1  11  -1  12  -1  14  -1
M  END
> <Source_Id>
C01284
M_mi13456p_c
M_mi13456p_n

> <Synonyms>
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,5,6-pentakisphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)[O-])[C@H]1OP(=O)([O-])[O-]

> <MMDid>
29158

> <Molecular_Formula>
C6H12O21P5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
574.85318

$$$$

  SciTegic01210910592D

 62 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  1  0
 35 36  1  0
 31 37  1  0
 36 37  1  0
 38 33  1  1
 39 34  1  1
 32 40  1  0
 38 41  1  0
 41 42  1  0
 42 44  1  0
 43 45  1  0
 39 46  1  0
 43 46  1  0
 45 47  1  0
 44 48  1  0
 36 49  1  0
 40 49  1  0
 33 50  1  0
 34 51  1  0
 37 52  1  0
 40 53  2  0
 41 54  1  1
 42 55  1  1
 43 56  1  1
 44 57  1  1
 45 58  1  1
 35 59  1  0
 47 59  1  1
 38 60  1  0
 48 60  1  0
 39 61  1  0
 47 61  1  0
 46 62  1  1
 48 62  1  0
M  END
> <Source_Id>
C01290

> <Synonyms>
beta-D-Galactosyl-1,4-beta-D-glucosylceramide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
beta-D-Galactosyl-1,4-beta-D-glucosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1O[C@@H](CO)[C@@H](OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
29159

> <Molecular_Formula>
C48H91NO13

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.649044

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 14  1  0
 10 14  1  0
  8 15  2  0
 12 15  1  0
 16 11  1  1
 17 12  1  1
 16 17  1  0
 13 18  1  0
 16 18  1  0
 19 13  1  1
 17 19  1  0
  9 20  1  0
 14 21  1  1
 18 22  1  1
 20 23  2  0
 20 24  1  0
 15 25  1  0
 19 25  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C01312
M_prostgi2_r

> <Synonyms>
Prostaglandin I2
Prostaglandin I2

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Prostaglandin I2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@@H]2OC(=CCCCC(=O)[O-])C[C@H]12

> <MMDid>
29160

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  3 12  1  0
 10 12  2  0
  4 13  2  0
  8 13  1  0
  4 14  1  0
  7 14  1  1
  9 14  1  0
  5 15  1  1
 10 16  1  0
  2 22  1  0
  6 23  1  0
  7 23  1  0
 17 25  1  0
 18 25  1  0
 19 25  2  0
 24 25  1  0
 20 26  1  0
 21 26  2  0
 22 26  1  0
 24 26  1  0
M  CHG  3  16  -1  17  -1  18  -1
M  END
> <Source_Id>
C01344
M_didp_c
M_didp_m
M_didp_n

> <Synonyms>
dIDP
dIDP
dIDP
dIDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dIDP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])n2cnc3c([O-])ncnc23

> <MMDid>
29161

> <Molecular_Formula>
C10H11N4O10P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
408.993398

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  3 12  1  0
 10 12  2  0
  4 13  2  0
  8 13  1  0
  4 14  1  0
  7 14  1  1
  9 14  1  0
  5 15  1  1
 10 16  1  0
  2 24  1  0
  6 25  1  0
  7 25  1  0
 17 28  1  0
 18 28  1  0
 19 28  2  0
 26 28  1  0
 20 29  1  0
 21 29  2  0
 24 29  1  0
 27 29  1  0
 22 30  1  0
 23 30  2  0
 26 30  1  0
 27 30  1  0
M  CHG  4  16  -1  17  -1  18  -1  20  -1
M  END
> <Source_Id>
C01345
M_ditp_c
M_ditp_m
M_ditp_n

> <Synonyms>
dITP
dITP
dITP
dITP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dITP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])n2cnc3c([O-])ncnc23

> <MMDid>
29162

> <Molecular_Formula>
C10H11N4O13P3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
487.951356

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  7 13  1  0
  9 14  2  0
  4 20  1  0
  6 21  1  0
  8 21  1  0
 15 23  1  0
 16 23  1  0
 17 23  2  0
 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  CHG  3  13  -1  15  -1  16  -1
M  END
> <Source_Id>
C01346
M_dudp_c
M_dudp_m
M_dudp_n

> <Synonyms>
dUDP
dUDP
dUDP
dUDP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dUDP

> <Canonical_Smiles>
OC1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)([O-])[O-])N2C=CC(=NC2=O)[O-]

> <MMDid>
29163

> <Molecular_Formula>
C9H11N2O11P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
384.982165

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  1  0
 24 33  1  0
 27 33  2  0
 25 34  2  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  1  0
 27 43  1  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  CHG  2  42  -1  43  -1
M  END
> <Source_Id>
C01352

> <Synonyms>
FADH2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
FADH2

> <Canonical_Smiles>
Cc1cc2Nc3c([O-])nc([O-])nc3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
29164

> <Molecular_Formula>
C27H33N9O15P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
785.156042

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  7  1  0
  6  7  1  0
  6  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  1
  9 15  2  0
  4 19  1  0
  8 19  1  0
  7 20  1  1
 16 21  1  0
 17 21  1  0
 18 21  2  0
 20 21  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C01368

> <Synonyms>
3'-UMP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3'-UMP

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2C=CC(=NC2=O)[O-]

> <MMDid>
29165

> <Molecular_Formula>
C9H12N2O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
323.027496

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
 12  8  1  1
 10 12  1  0
 13  9  1  1
 10 14  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  1
  1 18  1  0
 12 18  1  0
 13 18  1  0
 16 19  2  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
C01416

> <Synonyms>
Cocaine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cocaine

> <Canonical_Smiles>
COC(=O)[C@@H]1C(C[C@@H]2CC[C@@H]1N2C)OC(=O)c3ccccc3

> <MMDid>
29166

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  3  0
  1  3  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
C01417

> <Synonyms>
Cyanate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cyanate

> <Canonical_Smiles>
[O-]C#N

> <MMDid>
29167

> <Molecular_Formula>
CNO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
41.99744

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
C01507

> <Synonyms>
L-Iditol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-Iditol

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <MMDid>
29168

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
  6 16  1  0
  7 17  1  0
  1 19  2  0
 10 19  1  0
 20  2  1  1
  8 20  1  0
  9 21  1  0
 11 21  2  0
 12 22  2  0
 18 22  1  0
 19 22  1  0
 13 23  1  0
 18 23  1  0
 24 14  1  1
 20 24  1  0
 25 15  1  1
 21 25  1  0
  3 26  1  0
  4 26  1  0
 16 26  1  0
 27  5  1  1
 17 27  1  0
 24 27  1  0
 25 27  1  0
 23 28  1  1
 26 29  1  0
M  END
> <Source_Id>
C01561
M_25hvitd3_m

> <Synonyms>
Calcidiol
25-Hydroxyvitamin D3

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Calcidiol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C

> <MMDid>
29169

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  9 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C01586

> <Synonyms>
Hippurate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Hippurate

> <Canonical_Smiles>
OC(=NCC(=O)[O-])c1ccccc1

> <MMDid>
29170

> <Molecular_Formula>
C9H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
178.04987

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
C01595

> <Synonyms>
Linoleate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Linoleate

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)[O-]

> <MMDid>
29171

> <Molecular_Formula>
C18H31O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
279.231856

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  1  9  1  0
  5 10  1  0
  8 10  2  0
  3 11  1  0
  7 11  2  0
  7 12  1  0
 10 12  1  0
  4 13  1  0
 12 13  2  0
  6 14  1  0
  9 14  2  0
  8 15  1  0
 13 15  1  0
  9 16  1  0
  2 17  1  0
 11 17  1  0
M  END
> <Source_Id>
C01598
M_melatn_c

> <Synonyms>
Melatonin
Melatonin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Melatonin

> <Canonical_Smiles>
COc1ccc2[nH]cc(CCN=C(C)O)c2c1

> <MMDid>
29172

> <Molecular_Formula>
C13H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.121178

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
> <Source_Id>
C01659

> <Synonyms>
Acrylamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Acrylamide

> <Canonical_Smiles>
OC(=N)C=C

> <MMDid>
29173

> <Molecular_Formula>
C3H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
71.037114

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  CHG  2   6   1   7   1
M  END
> <Source_Id>
C01672

> <Synonyms>
Cadaverine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cadaverine

> <Canonical_Smiles>
[NH3+]CCCCC[NH3+]

> <MMDid>
29174

> <Molecular_Formula>
C5H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
104.132446

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  6 14  1  0
  7 15  1  0
 18  1  1  1
  8 18  1  0
  2 19  2  0
  9 20  1  0
 10 20  2  0
 11 21  2  0
 16 21  1  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 23 12  1  1
 18 23  1  0
 24 13  1  1
 20 24  1  0
 17 25  1  0
 19 25  1  0
  3 26  1  0
  4 26  1  0
 14 26  1  0
 27  5  1  1
 15 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  0
M  END
> <Source_Id>
C01673
M_1a25dhvitd3_m
DB00136

> <Synonyms>
Calcitriol
1-alpha,25-Dihydroxyvitamin D3
Calcitriol

> <Source>
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Calcitriol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C

> <MMDid>
29175

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  4  1  0
  2  4  2  0
  3  5  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  7  8  1  0
  6  9  1  1
  5 10  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  2  0
  9 14  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C01693
M_L_DASH_dpchrm_c

> <Synonyms>
L-Dopachrome
L-Dopachrome

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Dopachrome

> <Canonical_Smiles>
[O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1

> <MMDid>
29176

> <Molecular_Formula>
C9H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
192.029135

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6  9  1  0
  8 10  1  0
  7 11  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 10 14  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C01717

> <Synonyms>
4-Hydroxy-2-quinolinecarboxylic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxy-2-quinolinecarboxylic acid

> <Canonical_Smiles>
[O-]C(=O)C1=CC(=O)c2ccccc2N1

> <MMDid>
29177

> <Molecular_Formula>
C10H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
188.03422

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 17 18  1  0
 15 19  1  0
 18 19  1  0
 20 16  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  1
 16 26  1  0
 19 27  1  1
 21 28  1  1
 22 29  1  1
 23 30  1  1
 17 31  1  0
 24 31  1  1
 20 32  1  0
 24 32  1  0
M  CHG  1  25   1
M  END
> <Source_Id>
C01747

> <Synonyms>
Psychosine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Psychosine

> <Canonical_Smiles>
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
29178

> <Molecular_Formula>
C24H48NO7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
462.343628

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  1  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  5  9  2  0
  5 10  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C01756

> <Synonyms>
Thiopurine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Thiopurine

> <Canonical_Smiles>
Sc1ncnc2[nH]c[nH+]c12

> <MMDid>
29179

> <Molecular_Formula>
C5H5N4S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
153.024041

$$$$

  SciTegic01210910592D

 76 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  6  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 23  1  1  1
  6 23  1  0
 24 16  1  1
 17 24  1  0
 10 25  1  0
 16 25  1  0
 26  7  1  1
 23 26  1  0
 27  8  1  1
 28 18  1  1
 17 29  1  0
 30 19  1  1
 18 31  1  0
 11 32  1  0
  9 33  1  0
 34 27  1  1
 28 34  1  0
 29 34  1  0
 30 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 20 43  1  0
 38 43  1  0
 44  4  1  1
 12 44  1  0
 24 44  1  0
 28 44  1  0
 45  5  1  1
 26 45  1  0
 27 45  1  0
 31 45  1  0
 39 46  1  0
 14 47  1  0
 32 47  2  0
 13 48  1  0
 41 48  2  0
 21 49  2  0
 39 49  1  0
 21 50  1  0
 40 50  2  0
 22 51  2  0
 35 51  1  0
 22 52  1  0
 40 52  1  0
 42 52  1  1
 25 53  1  1
 29 54  1  1
 31 55  1  1
 32 56  1  0
 33 57  2  0
 36 58  1  1
 38 59  1  1
 41 60  1  0
 19 68  1  0
 20 69  1  0
 30 70  1  0
 42 70  1  0
 37 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 15 76  1  0
 33 76  1  0
M  CHG  3  56  -1  60  -1  61  -1
M  END
> <Source_Id>
C01794
M_cholcoa_x

> <Synonyms>
Choloyl-CoA
Choloyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Choloyl-CoA

> <Canonical_Smiles>
C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H]
(O)[C@]45C

> <MMDid>
29180

> <Molecular_Formula>
C45H71N7O20P3S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1154.367103

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
C01829
M_thyox_DASH_L_c
M_thyox_DASH_L_e

> <Synonyms>
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine
L-Thyroxine
L-Thyroxine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
29181

> <Molecular_Formula>
C15H10I4NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
775.678307

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  3  41  -1  45  -1  46  -1
M  END
> <Source_Id>
C01832
M_ddcacoa_c
M_ddcacoa_x

> <Synonyms>
Lauroyl-CoA
Dodecanoyl-CoA (n-C12:0CoA)
Dodecanoyl-CoA (n-C12:0CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Lauroyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29182

> <Molecular_Formula>
C33H55N7O17P3S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
946.257158

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  1
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C01879

> <Synonyms>
5-Oxoproline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Oxoproline

> <Canonical_Smiles>
OC(=O)[C@@H]1CCC(=N1)[O-]

> <MMDid>
29183

> <Molecular_Formula>
C5H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
128.03422

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
M  CHG  1   4   1
M  END
> <Source_Id>
C01888
M_aact_c

> <Synonyms>
Aminoacetone
Aminoacetone

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Aminoacetone

> <Canonical_Smiles>
CC(=O)C[NH3+]

> <MMDid>
29184

> <Molecular_Formula>
C3H8NO

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
74.061138

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 14  1  1  1
  4 14  1  0
 15 10  1  1
 11 15  1  0
  8 16  1  0
 10 16  1  0
 17  5  1  1
 14 17  1  0
 18  6  1  1
 19 12  1  1
 11 20  1  0
 12 21  1  0
  7 22  1  0
 13 23  1  0
 24 18  1  1
 19 24  1  0
 20 24  1  0
 25  2  1  1
  9 25  1  0
 15 25  1  0
 19 25  1  0
 26  3  1  1
 17 26  1  0
 18 26  1  0
 21 26  1  0
 13 27  1  0
 22 27  2  0
 16 28  1  1
 20 29  1  1
 21 30  1  1
 22 31  1  0
 23 32  2  0
 23 33  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C01921
M_gchola_c
M_gchola_e
M_gchola_x

> <Synonyms>
Glycocholate
glycocholate
glycocholate
glycocholate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Glycocholate

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
29185

> <Molecular_Formula>
C26H42NO6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
464.300665

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
 11 12  1  0
 15 16  1  0
 13 17  1  0
 14 18  1  0
  1 19  1  0
  2 19  1  0
  3 20  2  0
  9 20  1  0
 19 20  1  0
 21  4  1  1
 10 21  1  0
 22  5  1  1
 23 13  1  1
 21 23  1  0
 11 24  1  0
 22 24  1  0
 14 25  1  0
 12 26  1  0
 25 26  2  0
 15 27  1  0
 22 27  1  0
 28  6  1  1
 16 28  1  0
 24 28  1  0
 25 28  1  0
 29  7  1  1
 18 29  1  0
 23 29  1  0
 30  8  1  1
 17 30  1  0
 26 30  1  0
 29 30  1  0
 27 31  1  1
M  END
> <Source_Id>
C01943

> <Synonyms>
Obtusifoliol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Obtusifoliol

> <Canonical_Smiles>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)C4CC3

> <MMDid>
29186

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 18 14  1  1
 10 19  1  0
  9 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 15 29  1  0
 24 29  1  0
 25 30  1  0
 12 31  1  0
 19 31  2  0
 11 32  1  0
 27 32  2  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  2  0
 17 35  2  0
 21 35  1  0
 17 36  1  0
 26 36  1  0
 28 36  1  1
 19 37  1  0
 20 38  2  0
 22 39  1  1
 24 40  1  1
 27 41  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 28 51  1  0
 23 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
 13 57  1  0
 20 57  1  0
M  CHG  3  37  -1  41  -1  42  -1
M  END
> <Source_Id>
C01944
M_occoa_c
M_occoa_m
M_occoa_x

> <Synonyms>
Octanoyl-CoA
Octanoyl-CoA (n-C8:0CoA)
Octanoyl-CoA (n-C8:0CoA)
Octanoyl-CoA (n-C8:0CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Octanoyl-CoA

> <Canonical_Smiles>
CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29187

> <Molecular_Formula>
C29H47N7O17P3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
890.194558

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  1  0
 23 44  1  0
 39 44  1  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  2  0
 32 50  2  0
 34 51  1  1
 36 52  1  1
 39 53  2  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
C02041

> <Synonyms>
Eicosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Eicosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
29188

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
C02050

> <Synonyms>
Linoleoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Linoleoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29189

> <Molecular_Formula>
C39H63N7O17P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1026.319758

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
  3 27  1  0
 12 27  1  0
 13 27  1  0
  4 28  1  0
 14 28  1  0
 15 28  1  0
  5 29  1  0
 16 29  1  0
 21 29  1  0
 30 22  1  1
 17 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  6 41  1  0
  7 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
 37 45  1  0
 24 46  1  0
 38 46  2  0
 25 47  2  0
 33 47  1  0
 25 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  1
 39 53  1  0
 22 61  1  0
 23 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 20 69  1  0
 32 69  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END
> <Source_Id>
C02060
M_phytcoa_c
M_phytcoa_x

> <Synonyms>
Phytanoyl-CoA
phytanyl coa
phytanyl coa

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29190

> <Molecular_Formula>
C41H71N7O17P3S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1058.382358

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C02165
M_leuktrB4_c
M_leuktrB4_r

> <Synonyms>
Leukotriene B4
Leukotriene B4
Leukotriene B4

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene B4

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29191

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 13 16  2  0
 14 17  1  0
 18 19  1  0
 18 22  1  0
 23 21  1  1
 15 24  1  0
 25 16  1  1
 24 25  1  0
 19 26  1  0
 17 27  1  0
 20 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 20 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 24 34  1  1
 26 35  1  0
 27 36  2  0
 27 37  1  0
 28 38  2  0
 28 39  1  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 21 43  1  0
 25 43  1  0
M  CHG  2  35  -1  37  -1
M  END
> <Source_Id>
C02166
M_leuktrC4_c
M_leuktrC4_e
M_leuktrC4_r

> <Synonyms>
Leukotriene C4
Leukotriene C4
Leukotriene C4
Leukotriene C4

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Leukotriene C4

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29192

> <Molecular_Formula>
C30H45N3O9S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
623.286555

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source_Id>
C02170

> <Synonyms>
Methylmalonate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Methylmalonate

> <Canonical_Smiles>
CC(C(=O)[O-])C(=O)[O-]

> <MMDid>
29193

> <Molecular_Formula>
C4H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
116.009862

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  2  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  1  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  1  0
 15 28  1  0
 20 28  2  0
 14 29  2  0
 21 29  1  0
 15 30  2  0
 22 30  1  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  2  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  2  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  2  40  -1  42  -1
M  END
> <Source_Id>
C02191

> <Synonyms>
Protoporphyrin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Protoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C=C)C)c(C)c4C=C)c(C)c3CCC(=O)[O-]

> <MMDid>
29194

> <Molecular_Formula>
C34H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
560.241258

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 11 19  1  0
 20 14  1  1
 15 21  1  1
 19 22  2  0
 19 23  1  0
 17 24  1  0
 20 24  1  0
 18 25  1  0
 20 25  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C02198
M_txa2_r

> <Synonyms>
Thromboxane A2
Thromboxane A2

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thromboxane A2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29195

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
M  CHG  1   4   1
M  END
> <Source_Id>
C02229
M_bamppald_c
M_bamppald_m

> <Synonyms>
3-Aminopropanal
beta-Aminopropion aldehyde
beta-Aminopropion aldehyde

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Aminopropanal

> <Canonical_Smiles>
[NH3+]CCC=O

> <MMDid>
29196

> <Molecular_Formula>
C3H8NO

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
74.061138

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 14  1  0
  9 14  1  0
 15 10  1  1
  5 16  1  0
  4 17  1  0
  9 18  1  0
 15 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  1 27  1  0
  2 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  7 29  1  0
 16 29  2  0
  6 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 14 35  2  0
 16 36  1  0
 17 37  2  0
 17 38  1  0
 18 39  2  0
 20 40  1  1
 22 41  1  1
 25 42  1  0
 10 50  1  0
 11 51  1  0
 15 52  1  0
 26 52  1  0
 21 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
  8 58  1  0
 18 58  1  0
M  CHG  5   9  -1  36  -1  38  -1  42  -1  43  -1
M  END
> <Source_Id>
C02232

> <Synonyms>
3-Oxoadipyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxoadipyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)[CH-]C(=O)CCC(=O)[O-])[O-])[O-]

> <MMDid>
29197

> <Molecular_Formula>
C27H37N7O20P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
904.099955

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END
> <Source_Id>
C02249
M_arachdcoa_c
M_arachdcoa_m
M_arachdcoa_x

> <Synonyms>
Arachidonyl-CoA
C20:4-CoA
C20:4-CoA
C20:4-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Arachidonyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29198

> <Molecular_Formula>
C41H63N7O17P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1050.319758

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  2  7  1  0
  4  7  1  0
  3  8  2  0
  3  9  1  0
  6 13  1  0
 10 13  1  0
 11 13  1  0
 12 13  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C02305
M_pcreat_c
M_pcreat_m

> <Synonyms>
Phosphocreatine
Phosphocreatine
Phosphocreatine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phosphocreatine

> <Canonical_Smiles>
CN(CC(=O)[O-])C(=N)NP(=O)(O)O

> <MMDid>
29199

> <Molecular_Formula>
C4H9N3O5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
210.027435

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  6  8  1  0
  4  9  2  0
  5  9  1  0
  1 10  1  0
  7 10  1  0
  9 11  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C02442

> <Synonyms>
N-Methyltyramine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methyltyramine

> <Canonical_Smiles>
C[NH2+]CCc1ccc(O)cc1

> <MMDid>
29200

> <Molecular_Formula>
C9H14NO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
152.108088

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  7  9  1  0
  5 10  1  0
  6 10  1  0
 10  8  1  1
  7 11  1  0
M  END
> <Source_Id>
C02452

> <Synonyms>
Perillyl alcohol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Perillyl alcohol

> <Canonical_Smiles>
CC(=C)[C@@H]1CCC(=CC1)CO

> <MMDid>
29201

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  3  4  1  0
  2  5  3  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C02512

> <Synonyms>
3-Cyano-L-alanine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Cyano-L-alanine

> <Canonical_Smiles>
N[C@@H](CC#N)C(=O)[O-]

> <MMDid>
29202

> <Molecular_Formula>
C4H5N2O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
113.034554

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  1  0
 14  1  1  1
  4 14  1  0
 15 12  1  1
 13 15  1  0
  8 16  1  0
 12 16  1  0
 17  5  1  1
 14 17  1  0
 18  6  1  1
 19  9  1  1
 13 20  1  0
  7 21  1  0
 22 18  1  1
 19 22  1  0
 20 22  1  0
 23  2  1  1
 10 23  1  0
 15 23  1  0
 19 23  1  0
 24  3  1  1
 11 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  1
 20 26  1  1
 21 27  2  0
 21 28  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
C02528

> <Synonyms>
Chenodeoxycholate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Chenodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29203

> <Molecular_Formula>
C24H39O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
391.284286

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  2  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
C02538
M_estrones_c
M_estrones_e
M_estrones_r

> <Synonyms>
Estrone 3-sulfate
Estrone 3-sulfate
Estrone 3-sulfate
Estrone 3-sulfate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estrone 3-sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

> <MMDid>
29204

> <Molecular_Formula>
C18H21O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.110422

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  2  0
  8  9  1  0
  7 10  1  0
M  END
> <Source_Id>
C02558

> <Synonyms>
N-Acetylarylamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylarylamine

> <Canonical_Smiles>
CC(=Nc1ccccc1)O

> <MMDid>
29205

> <Molecular_Formula>
C8H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.068414

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  1 12  1  0
  6 13  1  0
  7 14  1  0
  9 14  1  0
  8 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  2  0
 12 17  1  0
M  CHG  3  13   1  14   1  15   1
M  END
> <Source_Id>
C02567

> <Synonyms>
N1-Acetylspermine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N1-Acetylspermine

> <Canonical_Smiles>
CC(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])O

> <MMDid>
29206

> <Molecular_Formula>
C12H31N4O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
247.251433

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  5  1  1
  6  8  1  0
  5  9  1  0
  2 10  1  0
  3 10  1  0
  4 10  1  0
  6 10  1  0
  7 11  2  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 14  1  0
M  CHG  2  10   1  13  -1
M  END
> <Source_Id>
C02571
M_acrn_c
M_acrn_m
M_acrn_r
M_acrn_x

> <Synonyms>
O-Acetylcarnitine
O-Acetylcarnitine
O-Acetylcarnitine
O-Acetylcarnitine
O-Acetylcarnitine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
O-Acetylcarnitine

> <Canonical_Smiles>
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
29207

> <Molecular_Formula>
C9H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.115759

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 17  1  1  1
  4 17  1  0
 18  5  1  1
 16 18  1  0
 10 19  1  0
 16 19  1  0
 20  6  1  1
 21  7  1  1
 17 21  1  0
 22  8  1  1
 20 22  1  0
 23 11  1  1
 20 23  1  0
  9 24  1  0
 25  2  1  1
 12 25  1  0
 18 25  1  0
 23 25  1  0
 26  3  1  1
 13 26  1  0
 21 26  1  0
 22 26  1  0
 14 27  1  0
 24 27  2  0
 19 28  1  1
 24 29  1  0
 15 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  CHG  1  29  -1
M  END
> <Source_Id>
C02592

> <Synonyms>
Taurolithocholate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Taurolithocholate

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29208

> <Molecular_Formula>
C26H44NO5S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
482.293471

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  1
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  3  43  -1  47  -1  48  -1
M  END
> <Source_Id>
C02593
M_tdcoa_c
M_tdcoa_m
M_tdcoa_x

> <Synonyms>
Tetradecanoyl-CoA
Tetradecanoyl-CoA (n-C14:0CoA)
Tetradecanoyl-CoA (n-C14:0CoA)
Tetradecanoyl-CoA (n-C14:0CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29209

> <Molecular_Formula>
C35H59N7O17P3S

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
974.288458

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
C02630

> <Synonyms>
2-Hydroxyglutarate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hydroxyglutarate

> <Canonical_Smiles>
OC(CCC(=O)[O-])C(=O)[O-]

> <MMDid>
29210

> <Molecular_Formula>
C5H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
146.020427

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  1
  6 10  1  1
  7 11  2  0
  7 12  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C02637

> <Synonyms>
3-Dehydroshikimate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Dehydroshikimate

> <Canonical_Smiles>
O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)[O-]

> <MMDid>
29211

> <Molecular_Formula>
C7H7O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
171.028801

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  4  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C02642
M_cala_c

> <Synonyms>
3-Ureidopropionate
N-Carbamoyl-beta-alanine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Ureidopropionate

> <Canonical_Smiles>
OC(=N)NCCC(=O)[O-]

> <MMDid>
29212

> <Molecular_Formula>
C4H7N2O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
131.045119

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  END
> <Source_Id>
C02670
M_glac_c
M_glac_m

> <Synonyms>
D-Glucuronolactone
D-glucurono-6,3-lactone
D-glucurono-6,3-lactone

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Glucuronolactone

> <Canonical_Smiles>
O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O

> <MMDid>
29213

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  8  1  0
  4  9  2  0
  7  9  1  0
  5 10  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  1
  6 13  2  0
  9 13  1  0
  6 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
M  END
> <Source_Id>
C02700
M_Lfmkynr_c

> <Synonyms>
L-Formylkynurenine
L-Formylkynurenine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Formylkynurenine

> <Canonical_Smiles>
N[C@@H](CC(=O)c1ccccc1N=CO)C(=O)O

> <MMDid>
29214

> <Molecular_Formula>
C11H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.079708

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  5  8  2  0
  6  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  2 12  1  0
  4 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C02712

> <Synonyms>
N-Acetylmethionine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylmethionine

> <Canonical_Smiles>
CSCCC(N=C(C)[O-])C(=O)O

> <MMDid>
29215

> <Molecular_Formula>
C7H12NO3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
190.053241

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  6  8  2  0
  6  9  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C02714
M_aprut_c

> <Synonyms>
N-Acetylputrescine
N-Acetylputrescine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetylputrescine

> <Canonical_Smiles>
CC(=NCCCC[NH3+])O

> <MMDid>
29216

> <Molecular_Formula>
C6H15N2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
131.118987

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  7  1  0
M  CHG  2   6   1   7   1
M  END
> <Source_Id>
C02723
M_nmptrc_c

> <Synonyms>
N-Methylputrescine
N-Methylputrescine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Methylputrescine

> <Canonical_Smiles>
C[NH2+]CCCC[NH3+]

> <MMDid>
29217

> <Molecular_Formula>
C5H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
104.132446

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  1
  5 10  1  0
  6 10  2  0
  6 11  1  0
  8 12  2  0
  8 13  1  0
M  END
> <Source_Id>
C02727

> <Synonyms>
N6-Acetyl-L-lysine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N6-Acetyl-L-lysine

> <Canonical_Smiles>
CC(=NCCCC[C@H](N)C(=O)O)O

> <MMDid>
29218

> <Molecular_Formula>
C8H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.116093

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  9  6  1  1
  7  9  1  0
  8 10  1  0
  4 11  1  0
  5 12  1  0
 10 13  1  0
 10 14  1  1
 11 15  2  0
 12 16  2  0
 13 17  1  0
 13 18  2  0
  6 21  1  0
 11 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 12 24  1  0
 19 25  1  0
 20 25  2  0
 22 25  1  0
 23 25  1  0
M  END
> <Source_Id>
C02737

> <Synonyms>
Phosphatidylserine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphatidylserine

> <Canonical_Smiles>
CCCC(=O)O[C@@H](COC(=O)CC)COP(=O)(O)OC[C@@H](N)C(=O)O

> <MMDid>
29219

> <Molecular_Formula>
C13H24NO10P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.113786

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
  3 17  2  0
  7 17  1  0
  4 18  2  0
 13 18  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
 15 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
  1 35  1  0
  2 36  1  0
  5 37  1  0
 14 37  1  0
  6 38  1  0
 15 38  1  0
 25 41  1  0
 26 41  1  0
 27 41  2  0
 35 41  1  0
 28 42  1  0
 29 42  1  0
 30 42  2  0
 39 42  1  0
 31 43  1  0
 32 43  2  0
 36 43  1  0
 40 43  1  0
 33 44  1  0
 34 44  2  0
 39 44  1  0
 40 44  1  0
M  CHG  4  25  -1  26  -1  28  -1  29  -1
M  END
> <Source_Id>
C02739

> <Synonyms>
Phosphoribosyl-ATP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Phosphoribosyl-ATP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)([O-])[O-])N2C=Nc3c(ncn3[C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]4O)C2=N

> <MMDid>
29220

> <Molecular_Formula>
C15H21N5O20P4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
714.970847

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 18  1  0
 15 19  1  0
 18 19  1  0
 20 17  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  1
 19 26  1  1
 21 27  1  1
 22 28  1  1
 23 29  1  1
 16 33  1  0
 24 33  1  1
 17 34  1  0
 20 35  1  0
 24 35  1  0
 30 36  1  0
 31 36  2  0
 32 36  2  0
 34 36  1  0
M  END
> <Source_Id>
C02744

> <Synonyms>
Psychosine sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Psychosine sulfate

> <Canonical_Smiles>
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
29221

> <Molecular_Formula>
C24H47NO10S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.29207

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C02763

> <Synonyms>
enol-Phenylpyruvate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
enol-Phenylpyruvate

> <Canonical_Smiles>
OC(=O)C(=Cc1ccccc1)[O-]

> <MMDid>
29222

> <Molecular_Formula>
C9H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
163.038971

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  4  1  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  6  2  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C02835
M_im4ac_c
M_im4ac_m

> <Synonyms>
Imidazole-4-acetate
Imidazole-4-acetate
Imidazole-4-acetate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Imidazole-4-acetate

> <Canonical_Smiles>
[O-]C(=O)Cc1cnc[nH]1

> <MMDid>
29223

> <Molecular_Formula>
C5H5N2O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
125.034554

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 13 11  1  1
 12 13  1  0
 11 14  1  0
 10 15  1  0
  2 16  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 13 20  1  0
 15 20  1  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
C02838

> <Synonyms>
L-Octanoylcarnitine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-Octanoylcarnitine

> <Canonical_Smiles>
CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
29224

> <Molecular_Formula>
C15H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.209659

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  2  0
M  CHG  1  19   1
M  END
> <Source_Id>
C02934
M_3dsphgn_c

> <Synonyms>
3-Dehydrosphinganine
3-Dehydrosphinganine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Dehydrosphinganine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO

> <MMDid>
29225

> <Molecular_Formula>
C18H38NO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
300.290803

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 14  1  0
 15 10  1  1
  5 16  1  0
  9 17  1  0
 15 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 24 29  2  0
 12 30  2  0
 22 30  1  0
 12 31  1  0
 23 31  2  0
 13 32  2  0
 18 32  1  0
 13 33  1  0
 23 33  1  0
 25 33  1  1
 16 34  1  0
 17 35  2  0
 19 36  1  1
 21 37  1  1
 24 38  1  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 25 48  1  0
 20 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  8 54  1  0
 17 54  1  0
M  CHG  3  34  -1  38  -1  39  -1
M  END
> <Source_Id>
C02939
M_ivcoa_m

> <Synonyms>
3-Methylbutanoyl-CoA
Isovaleryl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylbutanoyl-CoA

> <Canonical_Smiles>
CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29226

> <Molecular_Formula>
C26H41N7O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
848.147608

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  3  41  -1  45  -1  46  -1
M  END
> <Source_Id>
C02944
M_dd3coa_m

> <Synonyms>
3-cis-Dodecenoyl-CoA
3-dodecenoyl CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-cis-Dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29227

> <Molecular_Formula>
C33H53N7O17P3S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
944.241508

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C02946
M_4aabutn_c
M_4aabutn_m

> <Synonyms>
4-Acetamidobutanoate
4-Acetamidobutanoate
4-Acetamidobutanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-Acetamidobutanoate

> <Canonical_Smiles>
CC(=NCCCC(=O)O)[O-]

> <MMDid>
29228

> <Molecular_Formula>
C6H10NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
144.06552

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  2 13  1  0
  6 13  1  0
  6 14  1  1
 10 15  1  0
 11 15  1  0
 12 15  2  0
 14 15  1  0
M  END
> <Source_Id>
C02985

> <Synonyms>
L-Fucose 1-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-Fucose 1-phosphate

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
29229

> <Molecular_Formula>
C6H13O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.034807

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 21 19  1  1
 20 21  1  0
 19 22  1  0
 18 23  1  0
  2 24  1  0
  3 24  1  0
  4 24  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 21 28  1  0
 23 28  1  0
M  CHG  2  24   1  26  -1
M  END
> <Source_Id>
C02990
M_pmtcrn_c
M_pmtcrn_m

> <Synonyms>
L-Palmitoylcarnitine
L-Palmitoylcarnitine
L-Palmitoylcarnitine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Palmitoylcarnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
29230

> <Molecular_Formula>
C23H45NO4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.334859

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  6  2  1  1
  3  7  1  0
  8  4  1  1
  8 10  1  0
  9 11  1  0
 10 11  1  0
  6 12  1  0
  5 13  1  0
  9 14  1  0
  5 15  1  0
 12 15  2  0
  7 16  2  0
  9 16  1  1
  4 17  1  0
  7 18  1  0
 10 19  1  1
 12 20  1  0
 13 21  2  0
 13 22  1  0
 14 23  1  1
  6 24  1  0
 11 24  1  1
  8 25  1  0
 14 25  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C02999

> <Synonyms>
N-Acetylmuramoyl-Ala

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylmuramoyl-Ala

> <Canonical_Smiles>
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C(=N[C@H](C)C(=O)O)O

> <MMDid>
29231

> <Molecular_Formula>
C14H23N2O9

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
363.139809

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  1
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
C03035
M_lnlncgcoa_c
M_lnlncgcoa_m
M_lnlncgcoa_x

> <Synonyms>
gamma-Linolenoyl-CoA
gamma-linolenoyl-CoA
gamma-linolenoyl-CoA
gamma-linolenoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
gamma-Linolenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29232

> <Molecular_Formula>
C39H61N7O17P3S

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1024.304108

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 14  2  0
 15 10  1  1
  5 16  1  0
  9 17  1  0
 15 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 24 29  2  0
 12 30  2  0
 22 30  1  0
 12 31  1  0
 23 31  2  0
 13 32  2  0
 18 32  1  0
 13 33  1  0
 23 33  1  0
 25 33  1  1
 16 34  1  0
 17 35  2  0
 19 36  1  1
 21 37  1  1
 24 38  1  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 25 48  1  0
 20 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  8 54  1  0
 17 54  1  0
M  CHG  3  34  -1  38  -1  39  -1
M  END
> <Source_Id>
C03069
M_3mb2coa_m

> <Synonyms>
3-Methylcrotonyl-CoA
3-Methylbut-2-enoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylcrotonyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C

> <MMDid>
29233

> <Molecular_Formula>
C26H39N7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
846.131958

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  5  9  1  0
  4 10  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C03078

> <Synonyms>
4-Guanidinobutanamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-Guanidinobutanamide

> <Canonical_Smiles>
NC(=N)NCCCC(=[NH2+])O

> <MMDid>
29234

> <Molecular_Formula>
C5H13N4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
145.109485

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  1 12  1  0
  2 13  1  0
  5 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  1  0
M  END
> <Source_Id>
C03090

> <Synonyms>
5-Phosphoribosylamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Phosphoribosylamine

> <Canonical_Smiles>
NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
29235

> <Molecular_Formula>
C5H12NO7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.035141

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  3  41  -1  45  -1  46  -1
M  END
> <Source_Id>
C03221
M_dd2coa_m

> <Synonyms>
2-trans-Dodecenoyl-CoA
trans-Dodec-2-enoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-trans-Dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29236

> <Molecular_Formula>
C33H53N7O17P3S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
944.241508

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 14  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
  4 16  1  0
  8 17  1  0
  9 18  1  0
 15 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  6 29  1  0
 16 29  2  0
  5 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 16 35  1  0
 17 36  2  0
 17 37  1  0
 18 38  2  0
 20 39  1  1
 22 40  1  0
 25 41  1  0
 10 49  1  0
 11 50  1  0
 15 51  1  0
 26 51  1  0
 21 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
  7 57  1  0
 18 57  1  0
M  CHG  4  35  -1  37  -1  41  -1  42  -1
M  END
> <Source_Id>
C03231
M_3mgcoa_m

> <Synonyms>
3-Methylglutaconyl-CoA
3-Methylglutaconyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methylglutaconyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)[O-])CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29237

> <Molecular_Formula>
C27H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
889.113414

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  1 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  CHG  2   5  -1   7  -1
M  END
> <Source_Id>
C03232
M_3php_c

> <Synonyms>
3-Phosphonooxypyruvate
3-Phosphohydroxypyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Phosphonooxypyruvate

> <Canonical_Smiles>
OP(=O)([O-])OCC(=O)C(=O)[O-]

> <MMDid>
29238

> <Molecular_Formula>
C3H3O7P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
181.960544

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  2  0
  7 13  1  0
 11 14  1  0
 10 15  1  0
 12 16  1  0
  3 17  2  0
 12 17  1  0
  3 18  1  0
 13 18  2  0
  4 19  2  0
  7 19  1  0
  4 20  1  0
 13 20  1  0
 14 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 15 24  1  1
  1 32  1  0
  2 33  1  0
  6 34  1  0
 14 34  1  0
  5 35  1  0
 15 35  1  0
 11 36  1  1
 25 38  1  0
 26 38  1  0
 27 38  2  0
 36 38  1  0
 28 39  1  0
 29 39  2  0
 32 39  1  0
 37 39  1  0
 30 40  1  0
 31 40  2  0
 33 40  1  0
 37 40  1  0
M  CHG  3  25  -1  26  -1  28  -1
M  END
> <Source_Id>
C03246
M_adprbp_e

> <Synonyms>
ADPribose 2'-phosphate
ADPribose 2'-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
ADPribose 2'-phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)([O-])[O-]

> <MMDid>
29239

> <Molecular_Formula>
C15H21N5O17P3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
636.012889

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
 17 21  1  0
  6 22  1  0
 19 22  1  0
  7 23  1  0
 18 23  1  0
  8 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 13 26  1  0
 18 26  2  0
 14 27  1  0
 19 27  2  0
 15 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 15 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 16 32  1  0
 24 32  2  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 25 37  1  0
 29 37  1  0
 26 38  1  0
 31 38  1  0
 27 39  1  0
 30 39  1  0
 28 40  1  0
 32 40  1  0
 33 41  2  0
 33 42  1  0
 34 43  2  0
 34 44  1  0
 35 45  2  0
 35 46  1  0
 36 47  2  0
 36 48  1  0
M  CHG  4  42  -1  44  -1  46  -1  48  -1
M  END
> <Source_Id>
C03263
M_cpppg3_c

> <Synonyms>
Coproporphyrinogen III
Coproporphyrinogen III

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Coproporphyrinogen III

> <Canonical_Smiles>
Cc1c(CCC(=O)[O-])c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C

> <MMDid>
29240

> <Molecular_Formula>
C36H40N4O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
656.28242

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  5  8  2  0
  5  9  1  0
  4 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C03287
M_glu5p_m

> <Synonyms>
L-Glutamyl 5-phosphate
L-Glutamate 5-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Glutamyl 5-phosphate

> <Canonical_Smiles>
N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)[O-]

> <MMDid>
29241

> <Molecular_Formula>
C5H9NO7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
226.011117

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 13  1  0
  2 14  1  0
 13 14  1  0
 15  9  1  1
  5 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  3 26  1  0
  4 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  1  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 14 34  2  0
 16 35  1  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
 25 39  2  0
  9 47  1  0
 10 48  1  0
 15 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 25 55  1  0
M  CHG  4  32  -1  35  -1  38  -1  40  -1
M  RAD  1  12   1
M  END
> <Source_Id>
C03344
M_2maacoa_m

> <Synonyms>
2-Methylacetoacetyl-CoA
2-Methyl-3-acetoacetyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylacetoacetyl-CoA

> <Canonical_Smiles>
CC(C(=O)C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])N2[C][N-]c3c(N)ncnc23

> <MMDid>
29242

> <Molecular_Formula>
C26H38N7O18P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
861.118499

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  2 14  1  0
  5 14  2  0
 15 10  1  1
  6 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 14 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 20 26  1  0
 21 27  1  0
  8 28  1  0
 16 28  2  0
  7 29  1  0
 23 29  2  0
 12 30  2  0
 21 30  1  0
 12 31  1  0
 22 31  2  0
 13 32  2  0
 17 32  1  0
 13 33  1  0
 22 33  1  0
 24 33  1  1
 16 34  1  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 25 38  2  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  9 54  1  0
 25 54  1  0
M  CHG  3  34  -1  37  -1  39  -1
M  END
> <Source_Id>
C03345
M_2mb2coa_m

> <Synonyms>
2-Methylbut-2-enoyl-CoA
trans-2-Methylbut-2-enoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylbut-2-enoyl-CoA

> <Canonical_Smiles>
CC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29243

> <Molecular_Formula>
C26H39N7O17P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
846.131958

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  6 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
C03360

> <Synonyms>
4-Nitrophenyl phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-Nitrophenyl phosphate

> <Canonical_Smiles>
[O-]P(=O)([O-])Oc1ccc(cc1)N(=O)=O

> <MMDid>
29244

> <Molecular_Formula>
C6H4NO6P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
216.976528

$$$$

  SciTegic01210910592D

 55 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 18 25  2  0
 13 26  2  0
 16 26  1  0
 14 27  2  0
 20 27  1  0
 15 28  1  0
 22 28  2  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 19 36  1  0
 21 37  1  0
 35 38  1  1
 34 39  1  0
 24 40  1  0
 28 40  1  0
 25 41  1  0
 29 41  1  0
 26 42  1  0
 37 42  1  0
 27 43  1  0
 36 43  1  0
 30 44  2  0
 30 45  1  0
 31 46  2  0
 32 47  1  1
 33 48  1  1
 34 49  1  1
 36 50  2  0
 37 51  2  0
 38 52  2  0
 38 53  1  0
 31 54  1  0
 39 54  1  1
 35 55  1  0
 39 55  1  0
M  CHG  2  45  -1  53  -1
M  END
> <Source_Id>
C03374
M_bilglcur_c
M_bilglcur_e
M_bilglcur_r

> <Synonyms>
Bilirubin-glucuronoside
Bilirubin monoglucuronide
Bilirubin monoglucuronide
Bilirubin monoglucuronide

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Bilirubin-glucuronoside

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])c2C)NC1=O

> <MMDid>
29245

> <Molecular_Formula>
C39H42N4O12

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
758.278828

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  5 11  1  1
 10 12  2  0
  3 13  1  0
 10 13  1  0
  6 14  1  0
 10 14  1  0
  7 15  2  0
  7 16  1  0
  8 17  2  0
  8 18  1  0
  9 19  2  0
  9 20  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
C03406
M_argsuc_c

> <Synonyms>
N-(L-Arginino)succinate
N(omega)-(L-Arginino)succinate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-(L-Arginino)succinate

> <Canonical_Smiles>
N[C@@H](CCCNC(=N)NC(CC(=O)[O-])C(=O)O)C(=O)O

> <MMDid>
29246

> <Molecular_Formula>
C10H17N4O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
289.114262

$$$$

  SciTegic01210910592D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
  1 23  1  0
  2 23  1  0
 13 23  2  0
  3 24  1  0
  4 24  1  0
 14 24  2  0
  5 25  1  0
 15 25  1  0
 17 25  2  0
  6 26  1  0
 16 26  1  0
 19 26  2  0
  7 27  1  0
 18 27  1  0
 21 27  2  0
 28 21  1  1
 29 22  1  1
 28 29  1  0
 30  8  1  1
 20 30  1  0
 28 30  1  0
 29 30  1  0
 22 36  1  0
 31 38  1  0
 32 38  1  0
 33 38  2  0
 37 38  1  0
 34 39  1  0
 35 39  2  0
 36 39  1  0
 37 39  1  0
M  CHG  3  31  -1  32  -1  34  -1
M  END
> <Source_Id>
C03428

> <Synonyms>
Presqualene diphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Presqualene diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=C[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@]1(C)CCC=C(C)CCC=C(C)C)C)C)C

> <MMDid>
29247

> <Molecular_Formula>
C30H49O7P2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
583.293707

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  6  1  0
  2  7  1  0
  8  5  1  1
  3  9  1  0
  4 10  1  0
  8 11  1  0
  7 12  1  0
  6 13  1  0
  7 14  1  1
  4 15  1  0
 11 15  2  0
  8 16  1  0
  9 16  2  0
  6 17  1  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
  5 25  1  0
 13 25  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C03451
M_lgt_DASH_S_c
M_lgt_DASH_S_m

> <Synonyms>
(R)-S-Lactoylglutathione
(R)-S-Lactoylglutathione
(R)-S-Lactoylglutathione

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(R)-S-Lactoylglutathione

> <Canonical_Smiles>
CC(O)C(=O)SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
29248

> <Molecular_Formula>
C13H20N3O8S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
378.096564

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 14  9  1  1
  5 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  3 25  1  0
  4 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  7 27  1  0
 15 27  2  0
  6 28  1  0
 22 28  2  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
 15 33  1  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
 24 37  2  0
  9 45  1  0
 10 46  1  0
 14 47  1  0
 23 47  1  0
 18 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  8 53  1  0
 24 53  1  0
M  CHG  3  33  -1  36  -1  38  -1
M  END
> <Source_Id>
C03460
M_2mp2coa_m

> <Synonyms>
2-Methylprop-2-enoyl-CoA
2-Methylprop-2-enoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Methylprop-2-enoyl-CoA

> <Canonical_Smiles>
CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29249

> <Molecular_Formula>
C25H37N7O17P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
832.116308

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6  9  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C03465
M_3mop_c
M_3mop_m

> <Synonyms>
3-Methyl-2-oxopentanoate
(S)-3-Methyl-2-oxopentanoate
(S)-3-Methyl-2-oxopentanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methyl-2-oxopentanoate

> <Canonical_Smiles>
CCC(C)C(=O)C(=O)[O-]

> <MMDid>
29250

> <Molecular_Formula>
C6H9O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
129.054621

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
C03479

> <Synonyms>
5-Formyltetrahydrofolate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Formyltetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C(=NC(=N)N3)[O-])cc1

> <MMDid>
29251

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
471.14915

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  1
  8 14  1  0
  5 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
C03492
M_4ppan_c
M_4ppan_m

> <Synonyms>
D-4'-Phosphopantothenate
D-4'-Phosphopantothenate
D-4'-Phosphopantothenate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-4'-Phosphopantothenate

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@@H](O)C(=NCCC(=O)[O-])[O-]

> <MMDid>
29252

> <Molecular_Formula>
C9H16NO8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
297.060258

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  9 13  1  0
 10 13  1  0
  6 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
 18 19  2  0
 11 20  1  0
 18 21  1  0
 14 22  1  0
 15 23  1  0
 24 25  2  0
  9 26  1  0
 12 26  1  0
 10 27  1  0
 19 27  1  0
 13 28  1  0
 18 28  1  0
 14 29  1  0
 16 29  2  0
 15 30  1  0
 20 30  1  0
 19 31  1  0
 24 31  1  0
 21 32  2  0
 24 32  1  0
 16 33  1  0
 17 34  2  0
 17 35  1  0
 20 36  2  0
 21 37  1  0
 22 38  2  0
 22 39  1  0
 23 40  2  0
 23 41  1  0
M  CHG  3  33  -1  35  -1  37  -1
M  END
> <Source_Id>
C03541
C09332

> <Synonyms>
Tetrahydrofolyl-[Glu](n)
Tetrahydrofolyl-[Glu](2)

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Tetrahydrofolyl-[Glu](n)

> <Canonical_Smiles>
OC(=O)C(CCC(=NC(CCC(=O)[O-])C(=O)O)[O-])NC(=O)c1ccc(NCC2CNC3=C(N2)C(=NC(=N)N3)[O-])cc1

> <MMDid>
29253

> <Molecular_Formula>
C24H27N8O9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
571.188455

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  2  7  2  0
  4  7  1  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  0
  3 10  1  0
  6 10  2  0
  1 11  1  0
  6 11  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C03542

> <Synonyms>
Thiopurine S-methylether

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Thiopurine S-methylether

> <Canonical_Smiles>
CSc1ncnc2[nH]c[nH+]c12

> <MMDid>
29254

> <Molecular_Formula>
C6H7N4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
167.039691

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  CHG  1   4  -1
M  END
> <Source_Id>
C03557
M_2ameph_c

> <Synonyms>
(2-Aminoethyl)phosphonate
(2-Aminoethyl)phosphonate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(2-Aminoethyl)phosphonate

> <Canonical_Smiles>
NCCP(=O)(O)[O-]

> <MMDid>
29255

> <Molecular_Formula>
C2H7NO3P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
124.015807

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  1  0
  5 28  1  0
 23 28  1  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  1  0
 15 34  2  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  2  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  END
> <Source_Id>
C03561

> <Synonyms>
(R)-3-Hydroxybutanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
29256

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
 11 15  2  0
 13 16  1  0
 12 17  1  0
 18 19  1  0
 14 20  1  0
 21 15  1  1
 20 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  1
 17 25  1  0
 20 26  1  1
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 18 31  1  0
 21 31  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
C03577

> <Synonyms>
20-Hydroxy-leukotriene E4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-Hydroxy-leukotriene E4

> <Canonical_Smiles>
N[C@@H](CS[C@H](C=CC=CC=CCC=CCCCCCO)[C@@H](O)CCCC(=O)[O-])C(=O)O

> <MMDid>
29257

> <Molecular_Formula>
C23H36NO6S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
454.225786

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  6  9  1  1
  8 10  2  0
  5 11  1  0
  8 11  1  0
  1 12  1  0
  2 12  1  0
  8 12  1  0
  7 13  2  0
  7 14  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C03626

> <Synonyms>
NG,NG-Dimethyl-L-arginine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
NG,NG-Dimethyl-L-arginine

> <Canonical_Smiles>
CN(C)C(=N)NCCC[C@H]([NH3+])C(=O)O

> <MMDid>
29258

> <Molecular_Formula>
C8H19N4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
203.15135

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 17  1  1  1
  4 17  1  0
 18  5  1  1
 16 18  1  0
 10 19  1  0
 16 19  1  0
 20  6  1  1
 21  7  1  1
 17 21  1  0
 22  8  1  1
 20 22  1  0
 23 11  1  1
 20 23  1  0
  9 24  1  0
 25  2  1  1
 12 25  1  0
 18 25  1  0
 23 25  1  0
 26  3  1  1
 13 26  1  0
 21 26  1  0
 22 26  1  0
 14 27  1  0
 24 27  2  0
 24 28  1  0
 19 35  1  1
 15 36  1  0
 29 36  1  0
 30 36  2  0
 31 36  2  0
 32 37  1  0
 33 37  2  0
 34 37  2  0
 35 37  1  0
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
C03642

> <Synonyms>
Taurolithocholate sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Taurolithocholate sulfate

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)[O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
29259

> <Molecular_Formula>
C26H43NO8S2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
561.241913

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  2  0
M  END
> <Source_Id>
C03681

> <Synonyms>
5alpha-Pregnane-3,20-dione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5alpha-Pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
29260

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  2  0
  6 16  2  0
  8 17  1  0
M  END
> <Source_Id>
C03684
M_6pthp_c
M_6pthp_n

> <Synonyms>
6-Pyruvoyltetrahydropterin
6-Pyruvoyl-5,6,7,8-tetrahydropterin
6-Pyruvoyl-5,6,7,8-tetrahydropterin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-Pyruvoyltetrahydropterin

> <Canonical_Smiles>
CC(=O)C(=O)C1CNC2=C(N1)C(=NC(=N)N2)O

> <MMDid>
29261

> <Molecular_Formula>
C9H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.08619

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  7  1  0
  4  8  1  0
  9  6  1  1
  1 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 12 16  1  0
 16 13  1  1
 15 17  1  0
  3 20  1  0
 18 20  1  0
 10 21  2  0
 10 22  1  0
 19 22  2  0
 11 23  2  0
 12 23  1  1
  2 24  1  0
 17 24  1  1
 19 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  1
  8 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  1
 15 32  1  1
 18 33  2  0
 18 34  1  0
 19 35  1  0
  6 38  1  0
  9 39  1  0
 17 39  1  0
 16 40  1  0
 20 40  1  0
 20 41  1  1
 36 42  1  0
 37 42  2  0
 38 42  1  0
 41 42  1  0
M  END
> <Source_Id>
C03691

> <Synonyms>
CMP-N-glycoloylneuraminate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
CMP-N-glycoloylneuraminate

> <Canonical_Smiles>
OCC(O)C(O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(O)CO)(OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=N)N=C3O)C(=O)O

> <MMDid>
29262

> <Molecular_Formula>
C20H31N4O17P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.142188

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  1 16  1  0
  2 17  1  0
  6 17  1  0
  6 18  1  1
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 18 20  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
C03693

> <Synonyms>
D-Mannose 1,6-bisphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Mannose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H](OP(=O)(O)O)[C@H]1O

> <MMDid>
29263

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  1
  1 14  1  0
  2 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
C03735

> <Synonyms>
alpha-D-Hexose 6-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-D-Hexose 6-phosphate

> <Canonical_Smiles>
O[C@@H]1OC(COP(=O)(O)O)C(O)C(O)C1O

> <MMDid>
29264

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  4  7  1  1
  5  8  1  1
  1 12  1  0
  2 13  1  0
  5 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C03736
M_r5p_c
M_r5p_m

> <Synonyms>
alpha-D-Ribose 5-phosphate
alpha-D-Ribose 5-phosphate
alpha-D-Ribose 5-phosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
alpha-D-Ribose 5-phosphate

> <Canonical_Smiles>
O[C@H]1O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]1O

> <MMDid>
29265

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  3  6  1  0
  5  6  2  0
  2  7  1  0
  5  8  1  0
  7  8  2  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C03758
M_dopa_c
M_dopa_e

> <Synonyms>
4-(2-Aminoethyl)-1,2-benzenediol
Dopamine
Dopamine

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-(2-Aminoethyl)-1,2-benzenediol

> <Canonical_Smiles>
[NH3+]CCc1ccc(O)c(O)c1

> <MMDid>
29266

> <Molecular_Formula>
C8H12NO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
154.087353

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  2  0
M  END
> <Source_Id>
C03772

> <Synonyms>
5beta-Androstane-3,17-dione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5beta-Androstane-3,17-dione

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CCC4=O

> <MMDid>
29267

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  6 10  1  1
  1 17  1  0
  2 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
C03785

> <Synonyms>
D-Tagatose 1,6-bisphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Tagatose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
29268

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  1
  1 11  1  0
  2 11  1  0
  3 11  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C03793
M_tmlys_c

> <Synonyms>
N6,N6,N6-Trimethyl-L-lysine
N6,N6,N6-Trimethyl-L-lysine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N6,N6,N6-Trimethyl-L-lysine

> <Canonical_Smiles>
C[N+](C)(C)CCCC[C@H](N)C(=O)O

> <MMDid>
29269

> <Molecular_Formula>
C9H21N2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
189.160852

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  1  7  1  0
  6  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
 10 13  1  0
  5 14  1  0
  3 15  2  0
 11 15  1  0
  3 16  1  0
 12 16  2  0
  4 17  2  0
  8 17  1  0
  5 18  1  0
 11 18  1  0
  4 19  1  0
 12 19  1  0
 13 19  1  1
  7 20  2  0
  7 21  1  0
  9 22  1  1
 10 23  1  1
 14 24  2  0
 14 25  1  0
  2 29  1  0
  6 30  1  0
 13 30  1  0
 26 31  1  0
 27 31  1  0
 28 31  2  0
 29 31  1  0
M  CHG  2  21  -1  25  -1
M  END
> <Source_Id>
C03794
M_dcamp_c

> <Synonyms>
N6-(1,2-Dicarboxyethyl)-AMP
N6-(1,2-Dicarboxyethyl)-AMP

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N6-(1,2-Dicarboxyethyl)-AMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c(NC(CC(=O)[O-])C(=O)[O-])ncnc23

> <MMDid>
29270

> <Molecular_Formula>
C14H16N5O11P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
461.057299

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  2  1  1
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  4  9  2  0
  7  9  1  0
  4 10  1  0
  5 11  1  1
  6 12  1  1
  2 16  1  0
  3 17  1  0
  7 17  1  0
 13 18  1  0
 14 18  1  0
 15 18  2  0
 16 18  1  0
M  END
> <Source_Id>
C03838
M_gar_c

> <Synonyms>
5'-Phosphoribosylglycinamide
N1-(5-Phospho-D-ribosyl)glycinamide

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5'-Phosphoribosylglycinamide

> <Canonical_Smiles>
NCC(=NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)O

> <MMDid>
29271

> <Molecular_Formula>
C7H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.056605

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 20  9  1  1
 17 20  1  0
 13 21  1  0
 17 21  1  0
 10 22  1  0
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 14 25  1  0
 22 25  2  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 28  1  1
M  END
> <Source_Id>
C03845

> <Synonyms>
5alpha-Cholest-8-en-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5alpha-Cholest-8-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3

> <MMDid>
29272

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  1
  3  6  2  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source_Id>
C03912

> <Synonyms>
(S)-1-Pyrroline-5-carboxylate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-1-Pyrroline-5-carboxylate

> <Canonical_Smiles>
OC(=O)[C@H]1CCC=N1

> <MMDid>
29273

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  1
  5  8  2  0
  5  9  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
C03943

> <Synonyms>
(2R,4S)-2,4-Diaminopentanoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(2R,4S)-2,4-Diaminopentanoate

> <Canonical_Smiles>
C[C@H]([NH3+])C[C@@H](N)C(=O)O

> <MMDid>
29274

> <Molecular_Formula>
C5H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
133.098252

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  6  9  1  0
  7  9  2  0
  3 10  1  0
 11  6  1  1
  2 12  1  0
  4 13  1  0
 12 14  1  1
 10 15  1  1
 11 16  1  0
 14 17  2  0
  7 18  1  0
  8 18  2  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 13 20  2  0
 11 21  1  0
 15 21  2  0
  5 22  1  0
 12 22  1  0
 16 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
M  END
> <Source_Id>
C03958

> <Synonyms>
Thyrotropin releasing hormone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Thyrotropin releasing hormone

> <Canonical_Smiles>
OC(=N)[C@@H]1CCCN1C(=O)[C@H](Cc2cnc[nH]2)N=C(O)[C@@H]3CCC(=N3)O

> <MMDid>
29275

> <Molecular_Formula>
C16H22N6O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.170254

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 15  1  1  1
  4 15  1  0
 16  5  1  1
 14 16  1  0
 10 17  1  0
 14 17  1  0
 18  6  1  1
 19  7  1  1
 15 19  1  0
 20  8  1  1
 18 20  1  0
 21 11  1  1
 18 21  1  0
  9 22  1  0
 23  2  1  1
 12 23  1  0
 16 23  1  0
 21 23  1  0
 24  3  1  1
 13 24  1  0
 19 24  1  0
 20 24  1  0
 17 25  1  1
 22 26  2  0
 22 27  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
C03990

> <Synonyms>
3alpha-Hydroxy-5beta-cholanate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29276

> <Molecular_Formula>
C24H39O3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
375.289371

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 13  1  1  1
  4 14  1  0
 12 14  2  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
 17  6  1  1
 13 17  1  0
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  1  0
 15 23  2  0
M  END
> <Source_Id>
C04042
M_aprgstrn_c

> <Synonyms>
20alpha-Hydroxy-4-pregnen-3-one
20alpha-Hydroxyprogesterone

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
20alpha-Hydroxy-4-pregnen-3-one

> <Canonical_Smiles>
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29277

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  7  2  0
  2  7  1  0
  1  8  1  0
  3  8  1  0
  4  9  1  0
M  END
> <Source_Id>
C04051

> <Synonyms>
5-Amino-4-imidazolecarboxyamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Amino-4-imidazolecarboxyamide

> <Canonical_Smiles>
Nc1[nH]cnc1C(=N)O

> <MMDid>
29278

> <Molecular_Formula>
C4H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.054161

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 17  1  1
  6 18  1  1
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
C04063
M_mi34p_c

> <Synonyms>
D-myo-Inositol 3,4-bisphosphate
1D-myo-Inositol 3,4-bisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-myo-Inositol 3,4-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@@H]1O

> <MMDid>
29279

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  4  5  2  0
  1  6  2  0
  2  7  2  0
  3  8  2  0
  7  8  1  0
  6  9  1  0
  5 10  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C04185
M_56dihindlcrbxlt_c

> <Synonyms>
5,6-Dihydroxyindole-2-carboxylate
5,6-Dihydroxyindole-2-carboxylate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,6-Dihydroxyindole-2-carboxylate

> <Canonical_Smiles>
OC(=O)c1cc2cc([O-])c(O)cc2[nH]1

> <MMDid>
29280

> <Molecular_Formula>
C9H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
192.029135

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  2  0
  8 17  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C04244

> <Synonyms>
6-Lactoyl-5,6,7,8-tetrahydropterin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6-Lactoyl-5,6,7,8-tetrahydropterin

> <Canonical_Smiles>
CC(O)C(=O)C1CNC2=C(N1)C(=NC(=[NH2+])N2)O

> <MMDid>
29281

> <Molecular_Formula>
C9H14N5O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
240.110214

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  7  5  1  1
  3  8  1  0
  9 10  1  0
  7 11  1  0
  1 12  1  0
  2 12  1  0
  6 12  1  0
  9 12  1  0
  4 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  2  0
 11 19  1  0
  6 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  1  0
  5 25  1  0
M  CHG  2  15  -1  17  -1
M  END
> <Source_Id>
C04352

> <Synonyms>
(R)-4'-Phosphopantothenoyl-L-cysteine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-4'-Phosphopantothenoyl-L-cysteine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@@H](O)C(=NCCC(=N[C@@H](CS)C(=O)O)[O-])[O-]

> <MMDid>
29282

> <Molecular_Formula>
C12H21N2O9PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
400.069443

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  1  1
 17 21  2  0
M  END
> <Source_Id>
C04373

> <Synonyms>
3alpha-Hydroxy-5beta-androstan-17-one

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-androstan-17-one

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CCC4=O

> <MMDid>
29283

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  3  9  2  0
  5 10  2  0
  8 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  2 18  1  0
  4 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C04376
M_fgam_c

> <Synonyms>
5'-Phosphoribosyl-N-formylglycinamide
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5'-Phosphoribosyl-N-formylglycinamide

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)(O)O)N=C(O)CN=C[O-]

> <MMDid>
29284

> <Molecular_Formula>
C8H14N2O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.043146

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
 13  1  1  1
 14  2  1  1
 13 14  1  0
 15  9  1  1
  5 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  3 26  1  0
  4 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 14 34  1  0
 16 35  1  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
 25 39  2  0
  9 47  1  0
 10 48  1  0
 15 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 25 55  1  0
M  CHG  3  35  -1  38  -1  40  -1
M  END
> <Source_Id>
C04405
M_3hmbcoa_m

> <Synonyms>
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA
(S)-3-Hydroxy-2-methylbutyryl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA

> <Canonical_Smiles>
C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29285

> <Molecular_Formula>
C26H41N7O18P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
864.142523

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C04409
M_cmusa_c

> <Synonyms>
2-Amino-3-carboxymuconate semialdehyde
2-Amino-3-carboxymuconate semialdehyde

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Amino-3-carboxymuconate semialdehyde

> <Canonical_Smiles>
NC(=C(C=CC=O)C(=O)[O-])C(=O)O

> <MMDid>
29286

> <Molecular_Formula>
C7H6NO5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
184.02405

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5 10  1  0
  7 10  1  0
  6 11  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
  8 16  1  0
 10 17  1  0
 12 17  1  0
M  END
> <Source_Id>
C04424

> <Synonyms>
S-(2-Methylpropanoyl)-dihydrolipoamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(2-Methylpropanoyl)-dihydrolipoamide

> <Canonical_Smiles>
CC(C)C(=O)SC(CCS)CCCCC(=N)O

> <MMDid>
29287

> <Molecular_Formula>
C12H23NO2S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.117021

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  5  1  0
  2  6  1  0
  4  6  1  0
  1  7  1  1
  2  8  1  1
  3 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  1
  9 25  1  0
 10 25  1  0
 11 25  2  0
 21 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  2  0
 22 26  1  0
 15 27  1  0
 16 27  1  0
 17 27  2  0
 23 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 24 28  1  0
M  CHG  4   9  -1  10  -1  12  -1  13  -1
M  END
> <Source_Id>
C04477
M_mi1346p_n

> <Synonyms>
1D-myo-Inositol 1,3,4,6-tetrakisphosphate
1D-myo-Inositol 1,3,4,6-tetrakisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4,6-tetrakisphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)(O)O

> <MMDid>
29288

> <Molecular_Formula>
C6H12O18P4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
495.895222

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 11  1  0
 14  1  1  1
  4 14  1  0
 15  5  1  1
 12 15  1  0
 10 16  1  0
 12 16  1  0
 17  6  1  1
 18  7  1  1
 14 18  1  0
 19  8  1  1
 17 19  1  0
 20 13  1  1
 17 20  1  0
 13 21  1  0
  9 22  1  0
 23  2  1  1
 11 23  1  0
 15 23  1  0
 20 23  1  0
 24  3  1  4
 18 24  1  0
 19 24  1  0
 21 24  1  0
 16 25  1  1
 21 26  1  1
 22 27  2  0
 22 28  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
C04483

> <Synonyms>
3alpha,12alpha-Dihydroxy-5beta-cholanate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,12alpha-Dihydroxy-5beta-cholanate

> <Canonical_Smiles>
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C

> <MMDid>
29289

> <Molecular_Formula>
C24H39O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
391.284286

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  8 17  1  0
  1 30  1  0
  3 31  1  0
  9 31  1  0
  6 32  1  1
 18 36  1  0
 19 36  1  0
 20 36  2  0
 33 36  1  0
 21 37  1  0
 22 37  1  0
 23 37  2  0
 34 37  1  0
 24 38  1  0
 25 38  2  0
 30 38  1  0
 35 38  1  0
 26 39  1  0
 27 39  2  0
 32 39  1  0
 33 39  1  0
 28 40  1  0
 29 40  2  0
 34 40  1  0
 35 40  1  0
M  CHG  7  17  -1  18  -1  19  -1  21  -1  22  -1  24  -1  26  -1
M  END
> <Source_Id>
C04494

> <Synonyms>
Guanosine 3'-diphosphate 5'-triphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Guanosine 3'-diphosphate 5'-triphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O[C@H]1n2cnc3C(=NC(=N)Nc23)[O-]

> <MMDid>
29290

> <Molecular_Formula>
C10H11N5O20P5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-7

> <accurate_mass>
675.864712

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
 12 13  1  0
  1 15  1  0
  2 15  1  0
  8 15  2  0
  3 16  1  0
  9 16  1  0
 10 16  2  0
  4 17  1  0
 11 17  1  0
 12 17  1  0
  5 18  1  0
 19 14  1  1
 19 21  1  0
 20 22  1  0
 21 22  1  0
 20 23  1  0
 18 24  2  0
 20 24  1  1
 14 25  1  0
 18 26  1  0
 21 27  1  1
 22 28  1  1
 13 33  1  0
 19 34  1  0
 23 34  1  0
 23 35  1  1
 29 37  1  0
 30 37  2  0
 33 37  1  0
 36 37  1  0
 31 38  1  0
 32 38  2  0
 35 38  1  0
 36 38  1  0
M  CHG  2  26  -1  29  -1
M  END
> <Source_Id>
C04500

> <Synonyms>
N-Acetyl-D-glucosaminyldiphosphodolichol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosaminyldiphosphodolichol

> <Canonical_Smiles>
CC(CCOP(=O)([O-])OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CCC=C(C)CCC=C(C)C

> <MMDid>
29291

> <Molecular_Formula>
C23H41NO12P2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
585.209305

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
  9 19  1  0
 20  3  1  1
 10 20  1  0
 11 21  2  0
 22 12  1  1
 20 22  1  0
 23 13  1  1
 21 23  1  0
 24 15  1  1
 21 24  1  0
 25 14  1  1
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
 28  6  1  1
 17 28  1  0
 22 28  1  0
 23 28  1  0
 29  7  1  1
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  1  1
M  END
> <Source_Id>
C04530

> <Synonyms>
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29292

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  3  1  1
  2  7  1  0
  6  9  1  0
  8 10  1  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
  5 13  1  1
  4 14  2  0
  8 14  1  1
  7 15  2  0
 11 15  1  1
  3 16  1  0
  4 17  1  0
  7 18  1  0
  9 19  1  1
 10 20  1  1
 12 21  2  0
 12 22  1  0
  6 23  1  0
 11 23  1  0
M  END
> <Source_Id>
C04540

> <Synonyms>
N4-(Acetyl-beta-D-glucosaminyl)asparagine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N4-(Acetyl-beta-D-glucosaminyl)asparagine

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C(O)C[C@H](N)C(=O)O)O

> <MMDid>
29293

> <Molecular_Formula>
C12H21N3O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.132867

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  2  3  1  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  8  9  1  0
  7 10  1  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  2  0
  5 14  1  1
  6 15  1  1
  7 16  1  1
  8 17  1  1
 11 18  1  0
 11 19  2  0
  2 25  1  0
  9 26  1  1
 10 27  1  1
 20 28  1  0
 21 28  1  0
 22 28  2  0
 26 28  1  0
 23 29  1  0
 24 29  2  0
 25 29  1  0
 27 29  1  0
M  END
> <Source_Id>
C04549

> <Synonyms>
1-Phosphatidyl-1D-myo-inositol 3-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Phosphatidyl-1D-myo-inositol 3-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)OC[C@H](CC(=O)O)C(=O)O)[C@H]1O

> <MMDid>
29294

> <Molecular_Formula>
C11H20O16P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.022664

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
 16  1  1  1
  6 16  1  0
  2 17  1  0
  7 17  1  0
 18 14  1  1
 15 18  1  0
 10 19  1  0
 14 19  1  0
  8 20  1  0
 16 20  1  0
  9 21  1  0
 11 22  1  0
 15 23  1  0
 21 24  1  0
 22 24  1  0
 23 24  1  0
 17 25  1  0
 26  3  1  1
 12 26  1  0
 18 26  1  0
 22 26  1  0
 27  4  1  1
 13 27  1  0
 20 27  1  0
 21 27  1  0
 19 28  1  1
 23 29  1  1
 25 30  2  0
 25 31  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C04554
M_dhcholestanate_m
M_dhcholestanate_r
M_dhcholestanate_x

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestanate
3alpha,7alpha-Dihydroxy-5beta-cholestanate
3alpha,7alpha-Dihydroxy-5beta-cholestanate
3alpha,7alpha-Dihydroxy-5beta-cholestanate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestanate

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)[O-])C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
29295

> <Molecular_Formula>
C27H45O4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
433.331236

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  2  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 17 20  2  0
 13 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
C04555
M_dheas_c
M_dheas_e
M_dheas_r

> <Synonyms>
3beta-Hydroxyandrost-5-en-17-one 3-sulfate
Dehydroepiandrosterone sulfate
Dehydroepiandrosterone sulfate
Dehydroepiandrosterone sulfate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3beta-Hydroxyandrost-5-en-17-one 3-sulfate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)[O-])[C@@H]1CCC2=O

> <MMDid>
29296

> <Molecular_Formula>
C19H27O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.157372

$$$$

  SciTegic01210910592D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  1 10  1  0
  3 10  2  0
  5 11  1  0
  8 11  1  0
  3 12  1  0
  6 13  1  1
  7 14  1  1
  2 18  1  0
  4 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
C04640

> <Synonyms>
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine

> <Canonical_Smiles>
OC=NCC(=N)NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
29297

> <Molecular_Formula>
C8H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.067504

$$$$

  SciTegic01210910592D

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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 14 16  1  0
 13 17  1  0
 15 18  1  0
 19 20  1  0
 27  1  1  1
  9 27  1  0
  2 28  1  0
 10 28  1  0
 13 29  1  0
 21 29  1  0
 30 11  1  1
 27 30  1  0
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 22 33  1  0
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 38 39  1  0
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 28 45  1  0
  3 46  1  0
  4 46  1  0
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 22 47  1  0
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 18 52  1  0
 43 52  2  0
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 37 55  1  0
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 45 63  2  0
 23 71  1  0
 24 72  1  0
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 44 73  1  0
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 65 76  1  0
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 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 20 79  1  0
 45 79  1  0
M  CHG  3  59  -1  62  -1  64  -1
M  END
> <Source_Id>
C04644

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@H]6
CC[C@]45C

> <MMDid>
29298

> <Molecular_Formula>
C49H79N7O19P3S

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1194.434788

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C04654
M_prostg1_c

> <Synonyms>
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]

> <MMDid>
29299

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C04671

> <Synonyms>
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29300

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  2 12  2  0
  4 12  1  0
  2 13  1  0
  7 13  1  0
  9 13  1  1
  5 14  1  1
  6 15  1  1
  8 16  1  0
  1 20  1  0
  3 21  1  0
  9 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
C04677
M_aicar_c

> <Synonyms>
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide
5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=N)[O-]

> <MMDid>
29301

> <Molecular_Formula>
C9H14N4O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
337.054379

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  2  0
 16 12  1  1
 13 16  1  0
  9 17  1  0
 14 17  1  0
 18 10  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C04685

> <Synonyms>
Prostaglandin A1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin A1

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-]

> <MMDid>
29302

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  1  0
 12 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  1  0
 18 10  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C04686

> <Synonyms>
Prostaglandin C1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin C1

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC1=CCC(=O)[C@@H]1CCCCCCC(=O)[O-]

> <MMDid>
29303

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 17 14  1  1
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 17 22  1  0
 21 22  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
C04717

> <Synonyms>
13(S)-HPODE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13(S)-HPODE

> <Canonical_Smiles>
CCCCC[C@H](OO)C=CC=CCCCCCCCC(=O)[O-]

> <MMDid>
29304

> <Molecular_Formula>
C18H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
311.221686

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
 15  1  1  1
  6 15  1  0
  2 16  1  0
  7 16  1  0
 17 12  1  1
 13 17  1  0
 10 18  1  0
 12 18  1  0
 19  8  1  1
 15 19  1  0
 20  9  1  1
 21 14  1  1
 13 22  1  0
 14 23  1  0
 24 20  1  1
 21 24  1  0
 22 24  1  0
 16 25  1  0
 26  3  1  1
 11 26  1  0
 17 26  1  0
 21 26  1  0
 27  4  1  1
 19 27  1  0
 20 27  1  0
 23 27  1  0
 18 28  1  1
 22 29  1  1
 23 30  1  1
 25 31  2  0
 25 32  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
C04722
M_thcholstoic_m
M_thcholstoic_r
M_thcholstoic_x

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
29305

> <Molecular_Formula>
C27H45O5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
449.326151

$$$$

  SciTegic01210910592D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  1  0
  3 33  1  0
 34 32  1  1
 26 35  1  0
 34 35  1  0
 28 36  1  0
 29 37  1  0
 38 30  1  1
 39 31  1  1
 27 40  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 44 45  1  0
 39 47  1  0
 44 47  1  0
 41 48  1  0
 42 48  1  0
 43 49  1  0
 46 49  1  0
 45 50  1  0
 46 51  1  0
 28 53  1  0
 52 53  1  0
 33 54  2  0
 41 54  1  1
 34 55  1  0
 40 55  2  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 33 59  1  0
 35 60  1  1
 36 61  1  1
 37 62  1  1
 40 63  1  0
 42 64  1  1
 43 65  1  1
 44 66  1  1
 45 67  1  1
 46 68  1  1
 52 69  2  0
 52 70  1  0
 32 71  1  0
 50 71  1  1
 38 72  1  0
 51 72  1  0
 39 73  1  0
 50 73  1  0
 47 74  1  1
 51 74  1  1
 48 75  1  0
 53 75  1  0
 49 76  1  1
 53 76  1  1
M  END
> <Source_Id>
C04730

> <Synonyms>
GM3

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
GM3

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O[C@@]3(C[C@@H](O)[C@H](N=C(C)O)C(O3)[C@@H](O)[C@@H](O)CO)C(=O)O)[C@@H]2O)[C@@H](O)[C@H]1O)N=C(O)CCCCCCCCCCC

> <MMDid>
29306

> <Molecular_Formula>
C53H96N2O21

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1096.650563

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  5 12  1  0
  3 13  2  0
  9 13  1  0
  2 14  1  0
  9 14  1  0
 10 14  1  1
  3 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  2  0
  1 22  1  0
  4 23  1  0
 10 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
C04734

> <Synonyms>
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=C[O-]

> <MMDid>
29307

> <Molecular_Formula>
C10H14N4O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
365.049294

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 16 18  1  0
 18 19  1  0
 17 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 31 30  1  1
 25 32  1  0
 31 32  1  0
 33 27  1  1
 34 28  1  1
 35 29  1  1
 26 36  1  0
 33 37  1  0
 37 38  1  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 34 44  1  0
 39 44  1  0
 35 45  1  0
 40 45  1  0
 42 46  1  0
 41 47  1  0
 43 48  1  0
 31 49  1  0
 36 49  2  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 32 53  1  1
 36 54  1  0
 37 55  1  1
 38 56  1  1
 39 57  1  1
 40 58  1  1
 41 59  1  1
 42 60  1  1
 43 61  1  1
 30 62  1  0
 46 62  1  1
 33 63  1  0
 47 63  1  0
 34 64  1  0
 46 64  1  0
 35 65  1  0
 48 65  1  0
 45 66  1  1
 47 66  1  1
 44 67  1  1
 48 67  1  1
M  END
> <Source_Id>
C04737

> <Synonyms>
Trihexosylceramide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Trihexosylceramide

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)N=C(O)CCCCCCCCCCC

> <MMDid>
29308

> <Molecular_Formula>
C48H89NO18

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
967.607969

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C04741
M_prostge1_c
M_prostge1_e

> <Synonyms>
Alprostadil
Prostaglandin E1
Prostaglandin E1

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Alprostadil

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]

> <MMDid>
29309

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C04742

> <Synonyms>
15(S)-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15(S)-HETE

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29310

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  2 11  2  0
  4 11  1  0
  2 12  1  0
  7 12  1  0
  8 12  1  1
  5 13  1  1
  6 14  1  1
  9 15  2  0
  9 16  1  0
  1 20  1  0
  3 21  1  0
  8 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  CHG  2  16  -1  17  -1
M  END
> <Source_Id>
C04751
M_5aizc_c

> <Synonyms>
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]2O)C(=O)[O-]

> <MMDid>
29311

> <Molecular_Formula>
C9H12N3O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.030021

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 25  1  1  1
  8 25  1  0
  2 26  1  0
  9 26  1  0
 27 18  1  1
 19 27  1  0
 12 28  1  0
 18 28  1  0
 29 10  1  1
 25 29  1  0
 30 11  1  1
 31 20  1  1
 19 32  1  0
 33 21  1  1
 20 34  1  0
 13 35  1  0
 36 30  1  1
 31 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 29 48  1  0
 30 48  1  0
 34 48  1  0
 41 49  1  0
 16 50  1  0
 35 50  2  0
 15 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  1  1
 34 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  1
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 33 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 17 79  1  0
 45 79  1  0
M  CHG  3  59  -1  62  -1  64  -1
M  END
> <Source_Id>
C04760

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C
[C@H](O)[C@]45C

> <MMDid>
29312

> <Molecular_Formula>
C48H77N7O20P3S

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1196.414053

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C04805

> <Synonyms>
5(S)-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5(S)-HETE

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=C[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29313

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 11 12  1  0
 10 13  1  0
 14 16  1  0
 15 17  1  0
  1 19  1  0
  2 19  1  0
  8 19  1  0
 20  3  1  1
  9 20  1  0
 10 21  2  0
 22 11  1  1
 20 22  1  0
 23 12  1  1
 21 23  1  0
 24 14  1  1
 21 24  1  0
 25 13  1  1
 15 26  1  0
 27  4  1  1
 16 27  1  0
 22 27  1  0
 23 27  1  0
 28  5  1  1
 17 28  1  0
 24 28  1  0
 25 28  1  0
 29  6  1  1
 18 29  1  0
 25 29  1  0
 26 29  1  0
 18 30  1  0
 26 31  1  1
M  END
> <Source_Id>
C04814

> <Synonyms>
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29314

> <Molecular_Formula>
C29H50O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.38108

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  1  6  1  0
  5  8  1  0
  8  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
  4 13  1  0
 10 14  1  0
  3 15  2  0
  7 15  1  0
  4 16  1  0
 11 16  2  0
  3 17  1  0
 10 17  1  0
 12 17  1  1
  6 18  2  0
  6 19  1  0
  8 20  1  1
  9 21  1  1
 11 22  1  0
 13 23  2  0
 13 24  1  0
  2 28  1  0
  5 29  1  0
 12 29  1  0
 25 30  1  0
 26 30  1  0
 27 30  2  0
 28 30  1  0
M  CHG  3  19  -1  22  -1  24  -1
M  END
> <Source_Id>
C04823
M_25aics_c

> <Synonyms>
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=NC(CC(=O)[O-])C(=O)[O-])[O-]

> <MMDid>
29315

> <Molecular_Formula>
C13H16N4O12P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
451.048591

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  2  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
 14 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  0
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C04843

> <Synonyms>
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C(O)C=CC(O)CC=CCCCC(=O)[O-]

> <MMDid>
29316

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  2  0
 12 17  1  0
 15 17  1  0
 18 13  1  1
 19 16  1  1
 18 19  1  0
 14 20  1  0
 17 21  1  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C04849

> <Synonyms>
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic

> <Canonical_Smiles>
CCCCCC=CC[C@@H]1O[C@@H]1C=CC(O)CC=CCCCC(=O)[O-]

> <MMDid>
29317

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C04853

> <Synonyms>
20-OH-Leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-OH-Leukotriene B4

> <Canonical_Smiles>
OCCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29318

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  2 15  1  0
  4 16  1  1
  6 17  1  1
  8 18  1  0
M  CHG  2  10   1  11   1
M  END
> <Source_Id>
C04874

> <Synonyms>
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C1=NC2=C(NC(=[NH2+])N=C2O)[NH2+]C1

> <MMDid>
29319

> <Molecular_Formula>
C9H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
257.113503

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  9  1  0
  8  9  1  0
  5 10  1  1
  2 11  1  0
  3 12  1  1
  4 13  1  1
  6 14  1  1
  8 15  1  0
  8 16  2  0
  9 17  1  1
  7 18  1  1
  9 18  1  0
M  END
> <Source_Id>
C04884

> <Synonyms>
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-

> <Canonical_Smiles>
N[C@H]1[C@H](O)C[C@](O)(O[C@@H]1[C@@H](O)[C@@H](O)CO)C(=O)O

> <MMDid>
29320

> <Molecular_Formula>
C9H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.095419

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  4 15  1  1
  6 16  1  1
  8 17  1  0
  2 25  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 27 29  1  0
 23 30  1  0
 24 30  2  0
 26 30  1  0
 27 30  1  0
M  CHG  4  17  -1  18  -1  19  -1  21  -1
M  END
> <Source_Id>
C04895
M_ahdt_c
M_ahdt_n

> <Synonyms>
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine

> <Canonical_Smiles>
O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)C1=NC2=C(NC1)NC(=N)N=C2[O-]

> <MMDid>
29321

> <Molecular_Formula>
C9H12N5O13P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
490.962255

$$$$

  SciTegic01210910592D

107111  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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 68100  1  0
 48101  1  0
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 71104  1  1
 64105  1  1
 68105  1  1
 65106  1  1
 70106  1  1
 66107  1  0
 73107  1  0
M  END
> <Source_Id>
C04911

> <Synonyms>
D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3NC(=O)C)[C@@H](OCC(O)C(O)[C@H]5O[C@@](O
)(C[C@@H](O)[C@@H]5NC(=O)C)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H]1O)C(O)\C=C\CCCCCCCCCCCCC

> <MMDid>
29322

> <Molecular_Formula>
C73H131N3O31

> <H_Count>
131

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
3

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1545.876662

$$$$

  SciTegic01210910592D

 91 92  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
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  7 11  1  0
  8 12  1  0
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 10 14  1  0
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 31 35  1  0
 32 36  1  0
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 38 42  1  0
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 45 51  1  0
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 56 50  1  1
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 48 60  1  0
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 61 65  1  0
 63 65  1  0
 62 66  1  0
 64 66  1  0
 61 67  1  0
 62 68  1  0
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 61 69  1  1
 58 70  2  0
 62 70  1  1
 49 71  1  0
 51 72  1  1
 52 73  1  1
 53 74  1  1
 54 75  1  1
 57 76  1  0
 58 77  1  0
 59 78  2  0
 60 79  2  0
 63 80  1  1
 64 81  1  1
 50 85  1  0
 67 85  1  1
 55 86  1  0
 67 86  1  0
 56 87  1  0
 68 87  1  0
 59 88  1  0
 65 88  1  1
 60 89  1  0
 66 89  1  1
 68 90  1  1
 82 91  1  0
 83 91  1  0
 84 91  2  0
 90 91  1  0
M  CHG  1  76  -1
M  END
> <Source_Id>
C04932

> <Synonyms>
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O

> <MMDid>
29323

> <Molecular_Formula>
C68H128N2O20P

> <H_Count>
128

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1323.879261

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  2  7  1  0
  5  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
M  END
> <Source_Id>
C05100
M_3uib_c

> <Synonyms>
3-Ureidoisobutyrate
3-Ureidoisobutyrate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Ureidoisobutyrate

> <Canonical_Smiles>
CC(CNC(=N)O)C(=O)O

> <MMDid>
29324

> <Molecular_Formula>
C5H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.069143

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
  9 19  2  0
 20  3  1  1
 10 20  1  0
 11 21  1  0
 22 12  1  1
 20 22  1  0
 23 13  1  1
 21 23  1  0
 15 24  1  0
 21 24  2  0
 25 14  1  1
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
 28  6  1  1
 17 28  1  0
 22 28  1  0
 23 28  1  0
 29  7  1  1
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  1  1
M  END
> <Source_Id>
C05108
M_44mzym_r

> <Synonyms>
14-Demethyllanosterol
4,4-dimethylzymosterol

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
14-Demethyllanosterol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
29325

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
  8 18  1  0
  3 19  1  0
  9 19  1  0
 20  4  1  1
 10 21  2  0
 12 22  1  0
 19 22  1  0
 11 23  1  0
 20 23  1  0
 13 24  1  0
 21 24  1  0
 14 25  1  0
 21 25  1  0
 15 26  1  0
 20 26  1  0
 27  5  1  1
 16 27  1  0
 22 27  1  0
 24 27  1  0
 28  6  1  1
 17 28  1  0
 23 28  1  0
 25 28  1  0
 26 29  1  1
M  END
> <Source_Id>
C05111

> <Synonyms>
Methostenol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Methostenol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3=CCC4[C@@H](C)[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
29326

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  2 10  1  0
  3 10  1  0
  6 11  1  0
  8 11  1  0
  7 12  1  0
 10 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 11 17  1  0
  9 18  1  0
 13 18  1  0
M  END
> <Source_Id>
C05118

> <Synonyms>
S-(2-Methylbutanoyl)-dihydrolipoamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(2-Methylbutanoyl)-dihydrolipoamide

> <Canonical_Smiles>
CCC(C)C(=O)SCCC(S)CCCCC(=N)O

> <MMDid>
29327

> <Molecular_Formula>
C13H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.132671

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 10  1  0
  2 10  1  0
  9 10  1  0
  5 11  1  0
  7 11  1  0
  6 12  1  0
  9 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 11 17  1  0
  8 18  1  0
 13 18  1  0
M  END
> <Source_Id>
C05119

> <Synonyms>
S-(3-Methylbutanoyl)-dihydrolipoamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(3-Methylbutanoyl)-dihydrolipoamide

> <Canonical_Smiles>
CC(C)CC(=O)SCCC(S)CCCCC(=N)O

> <MMDid>
29328

> <Molecular_Formula>
C13H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.132671

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 10 11  1  0
  1 15  1  0
  4 15  1  0
 16 12  1  1
 13 16  1  0
  8 17  1  0
 12 17  1  0
  5 18  1  0
 15 18  1  0
  6 19  1  0
 14 20  1  0
 13 21  1  0
 14 22  1  0
  7 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  1  0
 25  2  1  4
  9 25  1  0
 16 25  1  0
 20 25  1  0
 26  3  1  4
 18 26  1  0
 19 26  1  0
 22 26  1  0
 10 27  1  0
 23 27  2  0
 17 28  1  1
 21 29  1  1
 22 30  1  1
 23 31  1  0
 11 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C05122

> <Synonyms>
Taurocholate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Taurocholate

> <Canonical_Smiles>
CC(CCC(=NCCS(=O)(=O)O)[O-])C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
29329

> <Molecular_Formula>
C26H44NO7S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
514.283301

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  6 11  2  0
  7 11  1  0
  4 12  1  0
  8 12  2  0
 11 13  1  0
  9 14  1  0
 13 15  2  0
  6 16  1  0
 10 16  2  0
 10 17  1  0
 13 17  1  0
  7 18  1  0
  8 18  1  0
 14 18  2  0
  9 19  1  0
  5 25  1  0
 20 27  2  0
 21 27  1  0
 22 27  1  0
 26 27  1  0
 23 28  2  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
 12 29  1  0
 14 29  1  0
M  CHG  3  18   1  21  -1  24  -1
M  END
> <Source_Id>
C05125

> <Synonyms>
2-(alpha-Hydroxyethyl)thiamine diphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-(alpha-Hydroxyethyl)thiamine diphosphate

> <Canonical_Smiles>
CC(O)c1sc(CCOP(=O)([O-])OP(=O)(O)[O-])c(C)[n+]1CC2=CN=C(C)NC2=N

> <MMDid>
29330

> <Molecular_Formula>
C14H21N4O8P2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
467.054987

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  1  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  5  8  2  0
  6  8  1  0
  1  9  1  0
  4  9  1  0
  5  9  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C05127
M_mhista_c

> <Synonyms>
N-Methylhistamine
N-Methylhistamine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Methylhistamine

> <Canonical_Smiles>
Cn1cnc(CC[NH3+])c1

> <MMDid>
29331

> <Molecular_Formula>
C6H12N3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
126.103671

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Se  0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  4  5  2  0
M  CHG  2   1  -1   2  -1
M  END
> <Source_Id>
C05172
M_selnp_c

> <Synonyms>
Selenophosphate
Selenophosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Selenophosphate

> <Canonical_Smiles>
OP(=[Se])([O-])[O-]

> <MMDid>
29332

> <Molecular_Formula>
HO3PSe

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
153.8877106

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 23 24  1  0
  1 27  1  0
  2 27  1  0
 13 27  2  0
  3 28  1  0
 14 28  1  0
 15 28  2  0
  4 29  1  0
 16 29  1  0
 17 29  2  0
  5 30  1  0
 18 30  1  0
 19 30  2  0
  6 31  1  0
 20 31  1  0
 21 31  2  0
  7 32  1  0
 22 32  1  0
 23 32  2  0
 24 33  1  0
 25 33  2  0
 25 34  1  0
 26 34  2  0
 26 35  1  0
 33 36  1  0
 35 36  2  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
M  CHG  1  38  -1
M  END
> <Source_Id>
C05200

> <Synonyms>
3-Hexaprenyl-4,5-dihydroxybenzoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hexaprenyl-4,5-dihydroxybenzoate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1cc(cc([O-])c1O)C(=O)O)C)C)C)C)C)C

> <MMDid>
29333

> <Molecular_Formula>
C37H53O4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
561.393836

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  1
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  CHG  3  46  -1  50  -1  51  -1
M  END
> <Source_Id>
C05258

> <Synonyms>
(S)-3-Hydroxyhexadecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxyhexadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29334

> <Molecular_Formula>
C37H63N7O18P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1018.314673

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  1
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  CHG  3  46  -1  50  -1  51  -1
M  END
> <Source_Id>
C05259
M_3ohdcoa_x

> <Synonyms>
3-Oxopalmitoyl-CoA
3-Oxohexadecanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxopalmitoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29335

> <Molecular_Formula>
C37H61N7O18P3S

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1016.299023

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  1
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  3  44  -1  48  -1  49  -1
M  END
> <Source_Id>
C05260

> <Synonyms>
(S)-3-Hydroxytetradecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxytetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29336

> <Molecular_Formula>
C35H59N7O18P3S

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
990.283373

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  1
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  CHG  3  42  -1  46  -1  47  -1
M  END
> <Source_Id>
C05262

> <Synonyms>
(S)-3-Hydroxydodecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxydodecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29337

> <Molecular_Formula>
C33H55N7O18P3S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
962.252073

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  1
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  CHG  3  42  -1  46  -1  47  -1
M  END
> <Source_Id>
C05263
M_3oddcoa_x

> <Synonyms>
3-Oxododecanoyl-CoA
3-Oxododecanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxododecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29338

> <Molecular_Formula>
C33H53N7O18P3S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
960.236423

$$$$

  SciTegic01210910592D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
  9 19  1  0
 14 19  1  0
 20 15  1  1
 10 21  1  0
 14 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 16 31  1  0
 26 31  1  0
 27 32  1  0
 12 33  1  0
 21 33  2  0
 11 34  1  0
 29 34  2  0
 17 35  2  0
 27 35  1  0
 17 36  1  0
 28 36  2  0
 18 37  2  0
 23 37  1  0
 18 38  1  0
 28 38  1  0
 30 38  1  1
 19 39  1  1
 21 40  1  0
 22 41  2  0
 24 42  1  1
 26 43  1  1
 29 44  1  0
 15 52  1  0
 16 53  1  0
 20 54  1  0
 30 54  1  0
 25 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 13 60  1  0
 22 60  1  0
M  CHG  3  40  -1  44  -1  45  -1
M  END
> <Source_Id>
C05264

> <Synonyms>
(S)-Hydroxydecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Hydroxydecanoyl-CoA

> <Canonical_Smiles>
CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29339

> <Molecular_Formula>
C31H51N7O18P3S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
934.220773

$$$$

  SciTegic01210910592D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
  9 19  1  0
 14 19  1  0
 20 15  1  1
 10 21  1  0
 14 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 16 31  1  0
 26 31  1  0
 27 32  1  0
 12 33  1  0
 21 33  2  0
 11 34  1  0
 29 34  2  0
 17 35  2  0
 27 35  1  0
 17 36  1  0
 28 36  2  0
 18 37  2  0
 23 37  1  0
 18 38  1  0
 28 38  1  0
 30 38  1  1
 19 39  2  0
 21 40  1  0
 22 41  2  0
 24 42  1  1
 26 43  1  1
 29 44  1  0
 15 52  1  0
 16 53  1  0
 20 54  1  0
 30 54  1  0
 25 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 13 60  1  0
 22 60  1  0
M  CHG  3  40  -1  44  -1  45  -1
M  END
> <Source_Id>
C05265
M_3odcoa_x

> <Synonyms>
3-Oxodecanoyl-CoA
3-Oxodecanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Oxodecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29340

> <Molecular_Formula>
C31H49N7O18P3S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
932.205123

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  7 17  1  0
 12 17  1  0
 18 13  1  1
  8 19  1  0
 12 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 14 29  1  0
 24 29  1  0
 25 30  1  0
 10 31  1  0
 19 31  2  0
  9 32  1  0
 27 32  2  0
 15 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  2  0
 21 35  1  0
 16 36  1  0
 26 36  1  0
 28 36  1  1
 17 37  1  1
 19 38  1  0
 20 39  2  0
 22 40  1  1
 24 41  1  1
 27 42  1  0
 13 50  1  0
 14 51  1  0
 18 52  1  0
 28 52  1  0
 23 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 11 58  1  0
 20 58  1  0
M  CHG  3  38  -1  42  -1  43  -1
M  END
> <Source_Id>
C05266

> <Synonyms>
(S)-Hydroxyoctanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Hydroxyoctanoyl-CoA

> <Canonical_Smiles>
CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29341

> <Molecular_Formula>
C29H47N7O18P3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
906.189473

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  7 17  1  0
 12 17  1  0
 18 13  1  1
  8 19  1  0
 12 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 14 29  1  0
 24 29  1  0
 25 30  1  0
 10 31  1  0
 19 31  2  0
  9 32  1  0
 27 32  2  0
 15 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  2  0
 21 35  1  0
 16 36  1  0
 26 36  1  0
 28 36  1  1
 17 37  2  0
 19 38  1  0
 20 39  2  0
 22 40  1  1
 24 41  1  1
 27 42  1  0
 13 50  1  0
 14 51  1  0
 18 52  1  0
 28 52  1  0
 23 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 11 58  1  0
 20 58  1  0
M  CHG  3  38  -1  42  -1  43  -1
M  END
> <Source_Id>
C05267

> <Synonyms>
3-Oxooctanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxooctanoyl-CoA

> <Canonical_Smiles>
CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29342

> <Molecular_Formula>
C29H45N7O18P3S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
904.173823

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  5 15  1  0
 10 15  1  0
 16 11  1  1
  6 17  1  0
 10 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  8 29  1  0
 17 29  2  0
  7 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  1  1
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  1
 25 40  1  0
 11 48  1  0
 12 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  9 56  1  0
 18 56  1  0
M  CHG  3  36  -1  40  -1  41  -1
M  END
> <Source_Id>
C05268

> <Synonyms>
(S)-Hydroxyhexanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Hydroxyhexanoyl-CoA

> <Canonical_Smiles>
CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29343

> <Molecular_Formula>
C27H43N7O18P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
878.158173

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  5 15  1  0
 10 15  1  0
 16 11  1  1
  6 17  1  0
 10 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  8 29  1  0
 17 29  2  0
  7 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  2  0
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  1
 25 40  1  0
 11 48  1  0
 12 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  9 56  1  0
 18 56  1  0
M  CHG  3  36  -1  40  -1  41  -1
M  END
> <Source_Id>
C05269

> <Synonyms>
3-Oxohexanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxohexanoyl-CoA

> <Canonical_Smiles>
CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29344

> <Molecular_Formula>
C27H41N7O18P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
876.142523

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
 16 12  1  1
  8 17  1  0
  7 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 13 27  1  0
 22 27  1  0
 23 28  1  0
 10 29  1  0
 17 29  2  0
  9 30  1  0
 25 30  2  0
 14 31  2  0
 23 31  1  0
 14 32  1  0
 24 32  2  0
 15 33  2  0
 19 33  1  0
 15 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  1
 25 39  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 11 55  1  0
 18 55  1  0
M  CHG  3  35  -1  39  -1  40  -1
M  END
> <Source_Id>
C05270

> <Synonyms>
Hexanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Hexanoyl-CoA

> <Canonical_Smiles>
CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29345

> <Molecular_Formula>
C27H43N7O17P3S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
862.163258

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
 10 11  1  0
 16 12  1  1
  8 17  1  0
  7 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 13 27  1  0
 22 27  1  0
 23 28  1  0
 10 29  1  0
 17 29  2  0
  9 30  1  0
 25 30  2  0
 14 31  2  0
 23 31  1  0
 14 32  1  0
 24 32  2  0
 15 33  2  0
 19 33  1  0
 15 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  1
 25 39  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 11 55  1  0
 18 55  1  0
M  CHG  3  35  -1  39  -1  40  -1
M  END
> <Source_Id>
C05271

> <Synonyms>
trans-Hex-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Hex-2-enoyl-CoA

> <Canonical_Smiles>
CCCC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29346

> <Molecular_Formula>
C27H41N7O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
860.147608

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  3  45  -1  49  -1  50  -1
M  END
> <Source_Id>
C05272

> <Synonyms>
trans-Hexadec-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Hexadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29347

> <Molecular_Formula>
C37H61N7O17P3S

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1000.304108

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  1
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  3  43  -1  47  -1  48  -1
M  END
> <Source_Id>
C05273

> <Synonyms>
trans-Tetradec-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Tetradec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29348

> <Molecular_Formula>
C35H57N7O17P3S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
972.272808

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  1
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  CHG  3  39  -1  43  -1  44  -1
M  END
> <Source_Id>
C05274
M_dcacoa_c
M_dcacoa_x

> <Synonyms>
Decanoyl-CoA
Decanoyl-CoA (n-C10:0CoA)
Decanoyl-CoA (n-C10:0CoA)

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Decanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29349

> <Molecular_Formula>
C31H51N7O17P3S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
918.225858

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  CHG  3  39  -1  43  -1  44  -1
M  END
> <Source_Id>
C05275

> <Synonyms>
trans-Dec-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Dec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29350

> <Molecular_Formula>
C31H49N7O17P3S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
916.210208

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
 18 14  1  1
 10 19  1  0
  9 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 15 29  1  0
 24 29  1  0
 25 30  1  0
 12 31  1  0
 19 31  2  0
 11 32  1  0
 27 32  2  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  2  0
 17 35  2  0
 21 35  1  0
 17 36  1  0
 26 36  1  0
 28 36  1  1
 19 37  1  0
 20 38  2  0
 22 39  1  1
 24 40  1  0
 27 41  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 28 51  1  0
 23 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
 13 57  1  0
 20 57  1  0
M  CHG  3  37  -1  41  -1  42  -1
M  END
> <Source_Id>
C05276

> <Synonyms>
trans-Oct-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Oct-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29351

> <Molecular_Formula>
C29H45N7O17P3S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
888.178908

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  3  41  -1  45  -1  46  -1
M  END
> <Source_Id>
C05279

> <Synonyms>
trans,cis-Lauro-2,6-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-Lauro-2,6-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29352

> <Molecular_Formula>
C33H51N7O17P3S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
942.225858

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  3  41  -1  45  -1  46  -1
M  END
> <Source_Id>
C05280

> <Synonyms>
cis,cis-3,6-Dodecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis,cis-3,6-Dodecadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29353

> <Molecular_Formula>
C33H51N7O17P3S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
942.225858

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  2  0
 12  7  1  1
 13  4  1  1
 12 13  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
 15  5  1  1
 13 15  1  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
  6 18  1  0
 19  1  1  1
  8 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 18 21  1  1
  2 22  1  0
 17 22  1  0
M  END
> <Source_Id>
C05302

> <Synonyms>
2-Methoxyestradiol-17beta

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methoxyestradiol-17beta

> <Canonical_Smiles>
COc1cc2[C@@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@H]3CCc2cc1O

> <MMDid>
29354

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 24 25  1  0
  1 28  1  0
  2 28  1  0
 14 28  2  0
  3 29  1  0
 15 29  1  0
 16 29  2  0
  4 30  1  0
 17 30  1  0
 18 30  2  0
  5 31  1  0
 19 31  1  0
 20 31  2  0
  6 32  1  0
 21 32  1  0
 22 32  2  0
  7 33  1  0
 23 33  1  0
 24 33  2  0
 25 34  1  0
 26 34  2  0
 26 35  1  0
 27 35  2  0
 27 36  1  0
 34 37  1  0
 36 37  2  0
 35 38  1  0
 37 39  1  0
 38 40  2  0
 38 41  1  0
  8 42  1  0
 36 42  1  0
M  CHG  1  39  -1
M  END
> <Source_Id>
C05313

> <Synonyms>
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate

> <Canonical_Smiles>
COc1cc(cc(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c1[O-])C(=O)O

> <MMDid>
29355

> <Molecular_Formula>
C38H55O4

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
575.409486

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
C05332
M_peamn_c
DB04325

> <Synonyms>
Phenethylamine
Phenethylamine
2-Phenylethylamine

> <Source>
Edinburgh_SBML
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Phenethylamine

> <Canonical_Smiles>
[NH3+]CCc1ccccc1

> <MMDid>
29356

> <Molecular_Formula>
C8H12N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
122.097523

$$$$

  SciTegic01210910592D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  6  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
 24  1  1  1
  6 24  1  0
 25 18  1  1
 19 25  1  0
 10 26  1  0
 18 26  1  0
 27  7  1  1
 24 27  1  0
 28  8  1  1
 29 11  1  1
 19 30  1  0
 31 20  1  1
 12 32  1  0
  9 33  1  0
 34 28  1  1
 29 34  1  0
 30 34  1  0
 31 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 21 43  1  0
 38 43  1  0
 44  4  1  1
 13 44  1  0
 25 44  1  0
 29 44  1  0
 45  5  1  1
 14 45  1  0
 27 45  1  0
 28 45  1  0
 39 46  1  0
 16 47  1  0
 32 47  2  0
 15 48  1  0
 41 48  2  0
 22 49  2  0
 39 49  1  0
 22 50  1  0
 40 50  2  0
 23 51  2  0
 35 51  1  0
 23 52  1  0
 40 52  1  0
 42 52  1  1
 26 53  1  1
 30 54  1  1
 32 55  1  0
 33 56  2  0
 36 57  1  1
 38 58  1  1
 41 59  1  0
 20 67  1  0
 21 68  1  0
 31 69  1  0
 42 69  1  0
 37 70  1  1
 60 72  1  0
 61 72  1  0
 62 72  2  0
 70 72  1  0
 63 73  1  0
 64 73  2  0
 67 73  1  0
 71 73  1  0
 65 74  1  0
 66 74  2  0
 68 74  1  0
 71 74  1  0
 17 75  1  0
 33 75  1  0
M  CHG  3  55  -1  59  -1  60  -1
M  END
> <Source_Id>
C05337
M_dcholcoa_x

> <Synonyms>
Chenodeoxycholoyl-CoA
chenodeoxycholoyl coenzyme a

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Chenodeoxycholoyl-CoA

> <Canonical_Smiles>
C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]
45C

> <MMDid>
29357

> <Molecular_Formula>
C45H71N7O19P3S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1138.372188

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  2  7  1  0
  4  8  1  1
  5  9  1  1
  6 10  1  1
  1 14  1  0
  3 15  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
C05345

> <Synonyms>
beta-D-Fructose 6-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
beta-D-Fructose 6-phosphate

> <Canonical_Smiles>
OC[C@@]1(O)O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@@H]1O

> <MMDid>
29358

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C05356
M_5HPET_c

> <Synonyms>
5(S)-HPETE
5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5(S)-HPETE

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=C[C@H](CCCC(=O)[O-])OO

> <MMDid>
29359

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  4  7  1  1
  5  8  1  1
  6  9  1  1
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 17 20  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
C05378

> <Synonyms>
beta-D-Fructose 1,6-bisphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
beta-D-Fructose 1,6-bisphosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@](O)(COP(=O)(O)O)O[C@@H]1COP(=O)([O-])[O-]

> <MMDid>
29360

> <Molecular_Formula>
C6H12O12P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
337.979306

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C05379

> <Synonyms>
Oxalosuccinate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Oxalosuccinate

> <Canonical_Smiles>
OC(=O)C(CC(=O)[O-])C(=O)C(=O)O

> <MMDid>
29361

> <Molecular_Formula>
C6H5O7

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
189.002981

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  1  9  1  0
  2 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  1  0
  5 13  1  0
  9 13  2  0
  4 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  2  0
  7 18  1  0
 10 18  2  0
 10 19  1  0
 15 19  1  0
  8 20  1  0
  9 20  1  0
 16 20  2  0
 12 21  1  0
 14 22  2  0
 14 23  1  0
  6 29  1  0
 24 31  2  0
 25 31  1  0
 26 31  1  0
 30 31  1  0
 27 32  2  0
 28 32  1  0
 29 32  1  0
 30 32  1  0
 13 33  1  0
 16 33  1  0
M  CHG  4  20   1  23  -1  25  -1  28  -1
M  END
> <Source_Id>
C05381

> <Synonyms>
3-Carboxy-1-hydroxypropyl-ThPP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Carboxy-1-hydroxypropyl-ThPP

> <Canonical_Smiles>
CC1=NC=C(C[n+]2c(C)c(CCOP(=O)([O-])OP(=O)(O)[O-])sc2C(O)CCC(=O)[O-])C(=N)N1

> <MMDid>
29362

> <Molecular_Formula>
C16H22N4O10P2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
524.052093

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  2 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
C05382

> <Synonyms>
D-Sedoheptulose 7-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Sedoheptulose 7-phosphate

> <Canonical_Smiles>
OCC(=O)C(O)C(O)C(O)C(O)COP(=O)(O)[O-]

> <MMDid>
29363

> <Molecular_Formula>
C7H14O10P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
289.031913

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  0
  6 11  1  0
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
C05394

> <Synonyms>
3-Keto-beta-D-galactose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Keto-beta-D-galactose

> <Canonical_Smiles>
OC[C@H]1OC(O)C(O)C(=O)[C@H]1O

> <MMDid>
29364

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  2  0
 19  3  1  1
  8 19  1  0
 20  9  1  1
 17 20  1  0
 13 21  1  0
 17 21  1  0
 10 22  2  0
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 25 14  1  1
 22 25  1  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 28  1  1
M  END
> <Source_Id>
C05439

> <Synonyms>
5alpha-Cholesta-7,24-dien-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5alpha-Cholesta-7,24-dien-3beta-ol

> <Canonical_Smiles>
C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29365

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  1 17  1  0
  6 17  1  0
 16 17  1  0
  2 18  1  0
  7 18  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 14 20  1  0
  8 21  1  0
 18 21  1  0
  9 22  1  0
 11 23  1  0
 15 24  1  0
 22 25  1  0
 23 25  1  0
 24 25  1  0
 26  3  1  4
 12 26  1  0
 19 26  1  0
 23 26  1  0
 27  4  1  4
 13 27  1  0
 21 27  1  0
 22 27  1  0
 16 28  2  0
 20 29  1  1
 24 30  1  1
M  END
> <Source_Id>
C05445

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al

> <Canonical_Smiles>
CC(CCCC(C)C1CCC2C3[C@@H](O)CC4C[C@@H](O)CCC4(C)C3CCC12C)C=O

> <MMDid>
29366

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
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    0.0000    0.0000    0.0000 O   0  5
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 18  1  0
  1 25  1  0
  7 25  1  0
  2 26  1  0
 27 19  1  1
 20 27  1  0
 11 28  1  0
 19 28  1  0
  8 29  1  0
 25 29  1  0
  9 30  1  0
 12 31  1  0
 10 32  1  0
 26 32  1  0
 20 33  1  0
 34 21  1  1
 13 35  1  0
 30 36  1  0
 31 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 15 48  1  0
 29 48  1  0
 30 48  1  0
 41 49  1  0
 17 50  1  0
 35 50  2  0
 16 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  1  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  2  0
 33 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  0
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 34 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 18 79  1  0
 45 79  1  0
M  CHG  4  54  -1  59  -1  62  -1  64  -1
M  RAD  1  24   1
M  END
> <Source_Id>
C05449

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])N2[C][N-]c3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
29367

> <Molecular_Formula>
C48H74N7O20P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1193.390029

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 16  1  0
  2 16  1  0
  7 16  1  0
  3 17  1  0
  8 17  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 13 19  1  0
  9 20  1  0
 17 20  1  0
 10 21  1  0
 15 22  1  0
 14 23  1  0
 15 24  1  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
 26  4  1  4
 12 26  1  0
 18 26  1  0
 22 26  1  0
 27  5  1  4
 20 27  1  0
 21 27  1  0
 24 27  1  0
 19 28  2  0
 23 29  1  1
 24 30  1  1
M  END
> <Source_Id>
C05453

> <Synonyms>
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3[C@@H](O)CC4CC(=O)CCC4(C)C3C[C@@H](O)C12C

> <MMDid>
29368

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
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  9 11  1  0
 15  1  1  1
  4 15  1  0
 16 12  1  1
 13 16  1  0
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 12 17  1  0
 18  5  1  1
 15 18  1  0
 19  6  1  1
 20  9  1  1
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 21 24  1  0
 25  2  1  1
 10 25  1  0
 16 25  1  0
 20 25  1  0
 26  3  1  1
 11 26  1  0
 18 26  1  0
 19 26  1  0
 14 27  1  0
 22 27  2  0
 17 28  1  1
 21 29  1  1
 22 30  1  0
 23 31  2  0
 23 32  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
C05462
M_dgchol_x
M_gdchola_x

> <Synonyms>
Chenodeoxyglycocholate
Chenodeoxyglycocholate
glycochenodeoxycholate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Chenodeoxyglycocholate

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29369

> <Molecular_Formula>
C26H42NO5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
448.30575

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 11  1  0
 12 13  1  0
 16  1  1  1
  4 16  1  0
 17  5  1  1
 14 17  1  0
 10 18  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
 16 20  1  0
 21  8  1  1
 19 21  1  0
 22 15  1  1
 19 22  1  0
 15 23  1  0
  9 24  1  0
 25  2  1  1
 11 25  1  0
 17 25  1  0
 22 25  1  0
 26  3  1  1
 20 26  1  0
 21 26  1  0
 23 26  1  0
 12 27  1  0
 24 27  2  0
 18 28  1  1
 23 29  1  1
 24 30  1  0
 13 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  CHG  1  30  -1
M  END
> <Source_Id>
C05463

> <Synonyms>
Taurodeoxycholate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Taurodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
29370

> <Molecular_Formula>
C26H44NO6S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
498.288386

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 16  1  1  1
  4 16  1  0
 17 14  1  1
 15 17  1  0
  8 18  1  0
 14 18  1  0
 19  5  1  1
 16 19  1  0
 20  6  1  1
 21  9  1  1
 15 22  1  0
  7 23  1  0
 24 20  1  1
 21 24  1  0
 22 24  1  0
 25  2  1  1
 10 25  1  0
 17 25  1  0
 21 25  1  0
 26  3  1  1
 11 26  1  0
 19 26  1  0
 20 26  1  0
 12 27  1  0
 23 27  2  0
 18 28  1  1
 22 29  1  1
 23 30  1  0
 13 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  CHG  1  30  -1
M  END
> <Source_Id>
C05465
M_tdchola_x

> <Synonyms>
Taurochenodeoxycholate
taurochenodeoxycholate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Taurochenodeoxycholate

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29371

> <Molecular_Formula>
C26H44NO6S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
498.288386

$$$$

  SciTegic01210910592D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  1 24  1  0
  7 24  1  0
  2 25  1  0
 26 17  1  1
 18 26  1  0
 11 27  1  0
 17 27  1  0
  8 28  1  0
 24 28  1  0
 29  9  1  1
 30 19  1  1
 10 31  1  0
 25 31  1  0
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 33 20  1  1
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 12 35  1  0
 29 36  1  0
 30 36  1  0
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  3 46  1  0
  4 46  1  0
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 47  5  1  4
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 48  6  1  4
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 22 52  2  0
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 37 54  1  0
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 42 55  1  0
 44 55  1  1
 27 56  1  1
 31 57  2  0
 32 58  1  1
 34 59  1  1
 35 60  1  0
 38 61  1  1
 40 62  1  0
 43 63  1  0
 45 64  2  0
 20 72  1  0
 21 73  1  0
 33 74  1  0
 44 74  1  0
 39 75  1  1
 65 77  1  0
 66 77  1  0
 67 77  2  0
 75 77  1  0
 68 78  1  0
 69 78  2  0
 72 78  1  0
 76 78  1  0
 70 79  1  0
 71 79  2  0
 73 79  1  0
 76 79  1  0
 16 80  1  0
 45 80  1  0
M  CHG  4  54  -1  60  -1  63  -1  65  -1
M  RAD  1  23   1
M  END
> <Source_Id>
C05467

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])N2[C][N-]c3c(N)ncnc23)C4CC[C@H]5C6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](O)C45
C

> <MMDid>
29372

> <Molecular_Formula>
C48H74N7O21P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1209.384944

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  1  0
  5 13  1  0
  9 13  1  0
  4 14  1  0
  6 15  1  0
 14 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 16 18  1  0
 19  1  1  4
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  4
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  1  1
 16 24  2  0
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
C05470

> <Synonyms>
Urocortisone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Urocortisone

> <Canonical_Smiles>
CC12CC[C@H](O)CC1CCC3C4CC[C@](O)(C(=O)CO)C4(C)CC(=O)C23

> <MMDid>
29373

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 12  1  0
  9 12  1  0
  7 13  1  0
  9 13  1  0
  4 14  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 20  1  1  4
  8 20  1  0
 12 20  1  0
 19 20  1  0
 21  2  1  4
 10 21  1  0
 15 21  1  0
 16 21  1  0
 11 22  1  0
 13 23  1  1
 17 24  2  0
 18 25  2  0
M  END
> <Source_Id>
C05478

> <Synonyms>
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione

> <Canonical_Smiles>
CC12CC[C@H](O)CC1CCC3C4CCC(C(=O)CO)C4(C)CC(=O)C23

> <MMDid>
29374

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  2  0
M  END
> <Source_Id>
C05479

> <Synonyms>
5beta-Pregnane-3,20-dione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5beta-Pregnane-3,20-dione

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
29375

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  1  0
 12 14  1  0
  8 15  1  0
 12 15  1  0
  5 16  1  0
  6 17  1  0
 13 17  1  0
  7 18  1  0
 16 18  1  0
  9 19  1  0
 16 19  1  0
 20  2  1  4
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  4
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  1  1
M  END
> <Source_Id>
C05480

> <Synonyms>
3alpha-Hydroxy-5beta-pregnane-20-one

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha-Hydroxy-5beta-pregnane-20-one

> <Canonical_Smiles>
CC(=O)C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C

> <MMDid>
29376

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  2  0
  9 12  1  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  1  1
 16 24  1  1
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
C05489

> <Synonyms>
11beta,17alpha,21-Trihydroxypregnenolone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11beta,17alpha,21-Trihydroxypregnenolone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)CC1=CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
29377

> <Molecular_Formula>
C21H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.224975

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
  8 19  2  0
 17 19  1  0
 10 20  1  0
 17 20  1  0
 21  9  1  1
 22 11  1  1
 21 22  1  0
 23 12  1  1
 21 23  1  0
 24  3  1  1
 14 24  1  0
 19 24  1  0
 22 24  1  0
 25  4  1  1
 15 25  1  0
 23 25  1  0
 26  5  1  1
 13 26  1  0
 16 27  1  0
 25 27  1  0
 26 27  1  0
 20 28  1  1
 26 29  1  0
 27 30  1  1
M  END
> <Source_Id>
C05499

> <Synonyms>
17alpha,20alpha-Dihydroxycholesterol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17alpha,20alpha-Dihydroxycholesterol

> <Canonical_Smiles>
CC(C)CCC[C@@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
29378

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 16 24  1  0
 17 24  1  0
 17 25  1  1
 18 26  1  1
 19 27  1  1
 20 28  1  1
 22 29  2  0
 22 30  1  0
 12 31  1  0
 23 31  1  1
 21 32  1  0
 23 32  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
C05503
M_estradiolglc_c
M_estradiolglc_e
M_estradiolglc_r

> <Synonyms>
Estradiol-17beta 3-glucuronide
estradiol glucuronide
estradiol glucuronide
estradiol glucuronide

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol-17beta 3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
29379

> <Molecular_Formula>
C24H31O8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
447.201346

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C05520

> <Synonyms>
2-Amino-3-oxoadipate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Amino-3-oxoadipate

> <Canonical_Smiles>
NC(C(=O)O)C(=O)CCC(=O)[O-]

> <MMDid>
29380

> <Molecular_Formula>
C6H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
174.0397

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  5  2  0
  2  6  2  0
  4  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
M  END
> <Source_Id>
C05522

> <Synonyms>
Cytosine (in DNA)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cytosine (in DNA)

> <Canonical_Smiles>
OC1=NC(=N)CC=N1

> <MMDid>
29381

> <Molecular_Formula>
C4H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.043262

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  4  6  2  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  5  8  1  0
  5  9  1  0
M  END
> <Source_Id>
C05523

> <Synonyms>
5-Methylcytosine (in DNA)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Methylcytosine (in DNA)

> <Canonical_Smiles>
CC1CN=C(O)NC1=N

> <MMDid>
29382

> <Molecular_Formula>
C5H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.074562

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  1  9  1  0
  7  9  1  0
  8  9  2  0
M  CHG  2   5  -1   7  -1
M  END
> <Source_Id>
C05527
M_3snpyr_c
M_3snpyr_m

> <Synonyms>
3-Sulfinylpyruvate
3-Sulfinopyruvate
3-Sulfinopyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Sulfinylpyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=O)CS(=O)[O-]

> <MMDid>
29383

> <Molecular_Formula>
C3H2O5S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
149.961198

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  6  2  0
  1 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  2  0
M  CHG  2   5  -1   7  -1
M  END
> <Source_Id>
C05528
M_3spyr_c
M_3spyr_m

> <Synonyms>
3-Sulfopyruvate
3-Sulfopyruvate
3-Sulfopyruvate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Sulfopyruvate

> <Canonical_Smiles>
[O-]C(=O)C(=O)CS(=O)(=O)[O-]

> <MMDid>
29384

> <Molecular_Formula>
C3H2O6S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
165.956113

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5 10  1  0
  9 11  1  0
 12  6  1  1
  7 13  1  0
 11 14  1  0
 12 14  1  0
 10 15  1  0
 10 17  1  1
  8 18  1  0
 13 18  2  0
 11 19  1  0
 16 19  2  0
 14 20  1  0
 16 20  1  0
 13 21  1  0
 15 22  2  0
 15 23  1  0
 16 24  1  0
  9 25  1  0
 12 25  1  0
M  END
> <Source_Id>
C05552
M_biocyt_c
M_biocyt_e
M_biocyt_m
M_biocyt_n

> <Synonyms>
N6-D-Biotinyl-L-lysine
Biocytin
Biocytin
Biocytin
Biocytin

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
N6-D-Biotinyl-L-lysine

> <Canonical_Smiles>
N[C@@H](CCCCN=C(O)CCCC[C@@H]1SCC2N=C(O)NC12)C(=O)O

> <MMDid>
29385

> <Molecular_Formula>
C16H28N4O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.183127

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  8  4  1  1
  3  9  1  0
  8 11  1  0
 11 12  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
  7 16  1  0
  7 17  1  1
 13 18  1  0
  5 19  2  0
 13 19  1  0
  5 20  1  0
 14 20  2  0
  6 21  2  0
 10 21  1  0
  6 22  1  0
 14 22  1  0
 15 22  1  1
  9 23  2  0
 11 24  1  1
 12 25  1  1
 16 26  2  0
 16 27  1  0
  4 30  1  0
  8 31  1  0
 15 31  1  0
  9 32  1  0
 28 33  1  0
 29 33  2  0
 30 33  1  0
 32 33  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
C05560

> <Synonyms>
L-2-Aminoadipate adenylate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-2-Aminoadipate adenylate

> <Canonical_Smiles>
N[C@@H](CCCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)[O-]

> <MMDid>
29386

> <Molecular_Formula>
C16H22N6O10P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
489.112957

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C05580
M_34dhoxmand_c

> <Synonyms>
3,4-Dihydroxymandelate
3,4-Dihydroxymandelate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,4-Dihydroxymandelate

> <Canonical_Smiles>
OC(C(=O)O)c1ccc([O-])c(O)c1

> <MMDid>
29387

> <Molecular_Formula>
C8H7O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
183.028801

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
  1 13  1  0
  8 13  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C05582
M_homoval_c

> <Synonyms>
Homovanillate
Homovanillate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Homovanillate

> <Canonical_Smiles>
COc1cc(CC(=O)O)ccc1[O-]

> <MMDid>
29388

> <Molecular_Formula>
C9H9O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
181.049536

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
  1 14  1  0
  7 14  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C05584
M_3mox4hoxm_c

> <Synonyms>
3-Methoxy-4-hydroxymandelate
3-Methoxy-4-hydroxymandelate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methoxy-4-hydroxymandelate

> <Canonical_Smiles>
COc1cc(ccc1[O-])C(O)C(=O)O

> <MMDid>
29389

> <Molecular_Formula>
C9H9O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
197.044451

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  7  1  0
  4  7  1  0
  6  7  2  0
  3  8  1  0
  6  9  1  0
  8  9  2  0
  5 10  1  0
  8 11  1  0
  1 12  1  0
  9 12  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C05587
M_3moxtyr_c

> <Synonyms>
3-Methoxytyramine
3-Methoxytyramine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Methoxytyramine

> <Canonical_Smiles>
COc1cc(CC[NH3+])ccc1O

> <MMDid>
29390

> <Molecular_Formula>
C9H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
168.103003

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  5  8  1  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  1 13  1  0
  9 13  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C05589
M_normete_DASH_L_c

> <Synonyms>
L-Normetanephrine
L-Normetanephrine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Normetanephrine

> <Canonical_Smiles>
COc1cc(ccc1O)C(O)C[NH3+]

> <MMDid>
29391

> <Molecular_Formula>
C9H14NO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
184.097918

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  4  7  1  0
  6  7  1  0
  3  8  2  0
  6  9  2  0
  8  9  1  0
  5 10  1  0
  9 11  1  0
  7 12  2  0
  8 13  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
C05636

> <Synonyms>
3-Hydroxykynurenamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Hydroxykynurenamine

> <Canonical_Smiles>
Nc1c(O)cccc1C(=O)CC[NH3+]

> <MMDid>
29392

> <Molecular_Formula>
C9H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
181.098252

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  7  8  2  0
  3  9  1  0
  7  9  1  0
  4 10  1  0
  8 11  1  0
  6 12  1  0
  9 13  2  0
M  CHG  1  10   1
M  END
> <Source_Id>
C05638

> <Synonyms>
5-Hydroxykynurenamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Hydroxykynurenamine

> <Canonical_Smiles>
Nc1ccc(O)cc1C(=O)CC[NH3+]

> <MMDid>
29393

> <Molecular_Formula>
C9H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
181.098252

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  3  7  2  0
  4  8  2  0
  6 10  1  0
  9 10  2  0
  5 11  2  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
  5 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 16  2  0
  6 17  2  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
  7 22  1  0
  8 22  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
C05640

> <Synonyms>
Cinnavalininate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cinnavalininate

> <Canonical_Smiles>
NC1=C(C(=O)O)C2=Nc3c(OC2=CC1=O)cccc3C(=O)[O-]

> <MMDid>
29394

> <Molecular_Formula>
C14H7N2O6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
299.029864

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  8  1  0
  3  9  1  0
  7  9  2  0
  5 10  2  0
  9 10  1  0
  6 11  2  0
 10 11  1  0
  6 12  1  0
  5 13  1  0
 12 13  2  0
  4 14  1  0
  8 14  2  0
  7 15  1  0
 11 15  1  0
  8 16  1  0
 12 17  1  0
  2 18  1  0
 13 18  1  0
M  END
> <Source_Id>
C05643
M_6hoxmelatn_c

> <Synonyms>
6-Hydroxymelatonin
6-Hydroxymelatonin

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6-Hydroxymelatonin

> <Canonical_Smiles>
COc1cc2c(CCN=C(C)O)c[nH]c2cc1O

> <MMDid>
29395

> <Molecular_Formula>
C13H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.116093

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
 10 15  1  0
 10 16  2  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C05645
M_42A3HP24DB_c

> <Synonyms>
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate

> <Canonical_Smiles>
Nc1c([O-])cccc1C(=O)CC(=O)C(=O)O

> <MMDid>
29396

> <Molecular_Formula>
C10H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
222.0397

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  2  9  1  0
  7  9  2  0
  4 10  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  5 13  2  0
  9 13  1  0
  5 14  1  0
  6 15  1  0
 10 16  2  0
 11 17  2  0
 11 18  1  0
M  END
> <Source_Id>
C05648
M_5hoxnfkyn_c

> <Synonyms>
5-Hydroxy-N-formylkynurenine
5-Hydroxy-N-formylkynurenine

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Hydroxy-N-formylkynurenine

> <Canonical_Smiles>
NC(CC(=O)c1cc(O)ccc1N=CO)C(=O)O

> <MMDid>
29397

> <Molecular_Formula>
C11H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.074623

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  7  9  1  0
  5 10  1  0
  8 11  2  0
  8 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C05653
M_nformanth_c

> <Synonyms>
Formylanthranilate
N-Formylanthranilate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Formylanthranilate

> <Canonical_Smiles>
OC(=O)c1ccccc1N=C[O-]

> <MMDid>
29398

> <Molecular_Formula>
C8H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
164.03422

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  1  0
  6  5  1  1
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 12  1  0
  7 13  2  0
  7 14  1  0
 11 14  2  0
  3 15  1  0
 10 15  1  1
 11 15  1  0
  8 16  1  1
  9 17  1  1
 11 18  1  0
  5 23  1  0
  6 24  1  0
 10 24  1  0
  4 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
C05673
M_cmp2amep_c

> <Synonyms>
CMP-2-aminoethylphosphonate
CMP-2-aminoethylphosphonate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
CMP-2-aminoethylphosphonate

> <Canonical_Smiles>
NCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
29399

> <Molecular_Formula>
C11H19N4O10P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
429.057096

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Se  0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  2  0
 23 26  1  0
 25 26  1  0
 20 27  1  0
 21 27  2  0
 22 27  2  0
 25 27  1  0
M  END
> <Source_Id>
C05686

> <Synonyms>
Adenylylselenate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Adenylylselenate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)O[Se](=O)(=O)O)[C@H](O)[C@@H]3O

> <MMDid>
29400

> <Molecular_Formula>
C10H14N5O10PSe

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.9703086

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Se  0  0
  2  3  1  0
  2  7  1  0
  8  4  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
  5 18  2  0
 12 18  1  0
  5 19  1  0
 13 19  2  0
  6 20  2  0
  9 20  1  0
  6 21  1  0
 13 21  1  0
 14 21  1  1
 10 22  1  1
 11 23  1  1
 15 24  2  0
 15 25  1  0
  8 26  1  0
 14 26  1  0
  1 27  1  0
  3 27  1  0
  4 27  1  0
M  END
> <Source_Id>
C05691

> <Synonyms>
Se-Adenosylselenomethionine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Se-Adenosylselenomethionine

> <Canonical_Smiles>
C[SeH](CCC(N)C(=O)O)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
29401

> <Molecular_Formula>
C15H24N6O5Se

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.1032956

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Se  0  0
  1  2  1  0
  1  6  1  0
  7  3  1  1
  7  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
 10 13  1  0
  6 14  1  0
  6 15  1  0
 11 16  1  0
  4 17  2  0
 11 17  1  0
  4 18  1  0
 12 18  2  0
  5 19  2  0
  8 19  1  0
  5 20  1  0
 12 20  1  0
 13 20  1  1
  9 21  1  1
 10 22  1  1
 14 23  2  0
 14 24  1  0
  7 25  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
M  END
> <Source_Id>
C05692

> <Synonyms>
Se-Adenosylselenohomocysteine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Se-Adenosylselenohomocysteine

> <Canonical_Smiles>
NC(CC[Se]C[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
29402

> <Molecular_Formula>
C14H20N6O5Se

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.0719956

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Se  0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  2 12  1  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  8 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
  7 27  1  1
 17 29  1  0
 18 29  1  0
 19 29  2  0
 27 29  1  0
 20 30  1  0
 21 30  2  0
 25 30  1  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 24 31  2  0
 28 31  1  0
M  CHG  1  17  -1
M  RAD  1   2   1
M  END
> <Source_Id>
C05696

> <Synonyms>
3'-Phosphoadenylylselenate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3'-Phosphoadenylylselenate

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)(O)[O-])[C@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H]1N2C=NC(=N)C3N[C]N=C23

> <MMDid>
29403

> <Molecular_Formula>
C10H14N5O13P2Se

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
547.9282666

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Se  0  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  2   1  -1   2  -1
M  END
> <Source_Id>
C05697
M_sel_c
M_sel_e

> <Synonyms>
Selenate
Selenate
Selenate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Selenate

> <Canonical_Smiles>
[O-][Se](=O)(=O)[O-]

> <MMDid>
29404

> <Molecular_Formula>
O4Se

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
137.9010386

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  3  0
  5 11  1  0
  6 12  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  2  0
  9 17  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
C05711

> <Synonyms>
gamma-Glutamyl-beta-cyanoalanine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gamma-Glutamyl-beta-cyanoalanine

> <Canonical_Smiles>
NC(CCC(=NC(CC#N)C(=O)O)[O-])C(=O)O

> <MMDid>
29405

> <Molecular_Formula>
C9H12N3O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
242.077148

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 17 21  1  0
 10 22  1  0
 18 22  1  0
 11 23  1  0
 19 23  1  0
 12 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 14 26  1  0
 19 26  2  0
 15 27  1  0
 18 27  2  0
 16 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 13 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 15 32  1  0
 24 32  2  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 25 41  1  0
 29 41  1  0
 27 42  1  0
 30 42  1  0
 26 43  1  0
 31 43  1  0
 28 44  1  0
 32 44  1  0
 33 45  2  0
 33 46  1  0
 34 47  2  0
 34 48  1  0
 35 49  2  0
 35 50  1  0
 36 51  2  0
 36 52  1  0
 37 53  2  0
 37 54  1  0
 38 55  2  0
 38 56  1  0
 39 57  2  0
 39 58  1  0
 40 59  2  0
 40 60  1  0
M  CHG  8  46  -1  48  -1  50  -1  52  -1  54  -1  56  -1  58  -1  60  -1
M  END
> <Source_Id>
C05766

> <Synonyms>
Uroporphyrinogen I

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Uroporphyrinogen I

> <Canonical_Smiles>
[O-]C(=O)CCc1c(CC(=O)[O-])c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(CC(=O)[O-])c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-]

> <MMDid>
29406

> <Molecular_Formula>
C40H36N4O16

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
828.208244

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
 17 21  1  0
  6 22  1  0
 18 22  1  0
  7 23  1  0
 19 23  1  0
  8 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 14 26  1  0
 19 26  2  0
 15 27  1  0
 18 27  2  0
 16 28  1  0
 20 28  2  0
 14 29  1  0
 21 29  2  0
 13 30  1  0
 22 30  2  0
 16 31  1  0
 23 31  2  0
 15 32  1  0
 24 32  2  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 25 37  1  0
 29 37  1  0
 27 38  1  0
 30 38  1  0
 26 39  1  0
 31 39  1  0
 28 40  1  0
 32 40  1  0
 33 41  2  0
 33 42  1  0
 34 43  2  0
 34 44  1  0
 35 45  2  0
 35 46  1  0
 36 47  2  0
 36 48  1  0
M  CHG  4  42  -1  44  -1  46  -1  48  -1
M  END
> <Source_Id>
C05768

> <Synonyms>
Coproporphyrinogen I

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Coproporphyrinogen I

> <Canonical_Smiles>
Cc1c(CCC(=O)[O-])c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C

> <MMDid>
29407

> <Molecular_Formula>
C36H40N4O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
656.28242

$$$$

  SciTegic01210910592D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 18 25  2  0
 13 26  2  0
 16 26  1  0
 14 27  2  0
 20 27  1  0
 15 28  1  0
 22 28  2  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 32 34  1  0
 33 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 19 40  1  0
 21 41  1  0
 38 42  1  1
 39 43  1  1
 36 44  1  0
 37 45  1  0
 24 46  1  0
 28 46  1  0
 25 47  1  0
 29 47  1  0
 26 48  1  0
 41 48  1  0
 27 49  1  0
 40 49  1  0
 30 50  2  0
 31 51  2  0
 32 52  1  1
 33 53  1  1
 34 54  1  1
 35 55  1  1
 36 56  1  1
 37 57  1  1
 40 58  2  0
 41 59  2  0
 42 60  2  0
 42 61  1  0
 43 62  2  0
 43 63  1  0
 30 64  1  0
 44 64  1  1
 31 65  1  0
 45 65  1  1
 38 66  1  0
 44 66  1  0
 39 67  1  0
 45 67  1  0
M  CHG  2  61  -1  63  -1
M  END
> <Source_Id>
C05787
M_bildglcur_c
M_bildglcur_e
M_bildglcur_r

> <Synonyms>
Bilirubin beta-diglucuronide
Bilirubin beta-diglucuronide
Bilirubin beta-diglucuronide
Bilirubin beta-diglucuronide

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Bilirubin beta-diglucuronide

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])c2C)NC1=O

> <MMDid>
29408

> <Molecular_Formula>
C45H50N4O18

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
934.310918

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 18 25  2  0
 13 26  1  0
 16 26  1  0
 14 27  1  0
 20 27  1  0
 15 28  1  0
 22 28  2  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 19 32  1  0
 21 33  1  0
 24 34  1  0
 28 34  1  0
 25 35  1  0
 29 35  1  0
 26 36  1  0
 33 36  2  0
 27 37  1  0
 32 37  2  0
 30 38  2  0
 30 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  1  0
 33 43  1  0
M  CHG  2  39  -1  41  -1
M  END
> <Source_Id>
C05791

> <Synonyms>
D-Urobilinogen

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Urobilinogen

> <Canonical_Smiles>
CCC1=C(C)C(=NC1Cc2[nH]c(Cc3[nH]c(CC4N=C(O)C(=C4C)C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)O

> <MMDid>
29409

> <Molecular_Formula>
C33H40N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
588.293688

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 25 26  1  0
  1 27  1  0
  2 27  1  0
 15 27  2  0
  3 28  1  0
 16 28  1  0
 17 28  2  0
  4 29  1  0
 18 29  1  0
 19 29  2  0
  5 30  1  0
 20 30  1  0
 21 30  2  0
  6 31  1  0
 22 31  1  0
 23 31  2  0
  7 32  1  0
 24 32  1  0
 25 32  2  0
  8 33  1  0
 26 34  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 38  1  0
 35 39  2  0
 36 40  1  0
 37 41  2  0
  9 42  1  0
 38 42  1  0
M  CHG  1  40  -1
M  END
> <Source_Id>
C05805

> <Synonyms>
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

> <Canonical_Smiles>
COC1=C([O-])C(=C(C)C(=O)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
29410

> <Molecular_Formula>
C38H55O4

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
575.409486

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  6  1  0
  4  6  2  0
  5  7  2  0
  6  7  1  0
  1  8  1  0
  4  8  1  0
  5  8  1  0
  3  9  2  0
M  CHG  1   7   1
M  END
> <Source_Id>
C05827
M_3mldz_c

> <Synonyms>
Methylimidazole acetaldehyde
3-Methylimidazole acetaldehyde

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Methylimidazole acetaldehyde

> <Canonical_Smiles>
Cn1c[nH+]c(CC=O)c1

> <MMDid>
29411

> <Molecular_Formula>
C6H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
125.072037

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  4  8  2  0
  7  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C05838
M_2coum_c

> <Synonyms>
cis-2-Hydroxy cinnamate
cis-2-Hydroxy cinnamate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
cis-2-Hydroxy cinnamate

> <Canonical_Smiles>
OC(=O)C=Cc1ccccc1[O-]

> <MMDid>
29412

> <Molecular_Formula>
C9H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
163.038971

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  1
  5 13  1  0
  8 14  1  1
  9 15  1  1
 11 16  2  0
 11 17  1  0
  7 18  1  0
 10 18  1  0
M  CHG  2  12   1  17  -1
M  END
> <Source_Id>
C05841
M_nicrns_c

> <Synonyms>
Nicotinate D-ribonucleoside
Nicotinate D-ribonucleoside

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinate D-ribonucleoside

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(c2)C(=O)[O-]

> <MMDid>
29413

> <Molecular_Formula>
C11H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.074289

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  3  6  1  0
  5  7  1  0
  7  8  2  0
  1  9  1  0
  4  9  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C05842

> <Synonyms>
N1-Methyl-2-pyridone-5-carboxamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N1-Methyl-2-pyridone-5-carboxamide

> <Canonical_Smiles>
CN1C=C(C=CC1=O)C(=N)O

> <MMDid>
29414

> <Molecular_Formula>
C7H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.058578

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  1  9  1  0
  3  9  1  0
  4  9  1  0
  6 10  2  0
  7 11  1  0
M  END
> <Source_Id>
C05843

> <Synonyms>
N1-Methyl-4-pyridone-5-carboxamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N1-Methyl-4-pyridone-5-carboxamide

> <Canonical_Smiles>
CN1C=CC(=O)C(=C1)C(=N)O

> <MMDid>
29415

> <Molecular_Formula>
C7H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.058578

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
  7 18  1  0
  8 19  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 12 22  1  0
  3 23  1  0
 13 23  1  0
 14 23  1  0
  4 24  1  0
 15 24  1  0
 16 24  1  0
  5 25  1  0
 17 25  1  0
 20 25  2  0
 18 26  2  0
 19 27  2  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
  6 30  1  0
 28 30  1  0
 21 31  1  0
 29 31  1  0
 30 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 34  1  0
M  END
> <Source_Id>
C05850

> <Synonyms>
Reduced Vitamin K

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Reduced Vitamin K

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(=CCC12OC1(C)C(O)c3ccccc3C2O)C

> <MMDid>
29416

> <Molecular_Formula>
C31H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.375995

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C05852
M_2hyoxplac_c

> <Synonyms>
2-Hydroxyphenylacetate
2-Hydroxyphenylacetate

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyphenylacetate

> <Canonical_Smiles>
OC(=O)Cc1ccccc1[O-]

> <MMDid>
29417

> <Molecular_Formula>
C8H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
151.038971

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  2  0
  3  6  2  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  4 10  1  0
  7 11  1  0
  5 12  1  0
  7 12  2  0
  3 13  2  0
  5 14  1  0
  8 15  2  0
 10 16  1  0
 10 17  1  0
 11 18  2  0
  4 19  1  0
  9 19  2  0
  6 20  1  0
 11 20  1  0
M  CHG  6   1   1  10   1  14  -1  16  -1  17  -1  19   1
M  RAD  2   1   1   2   3
M  END
> <Source_Id>
C05887

> <Synonyms>
N-Acetyl-D-muramoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-muramoate

> <Canonical_Smiles>
[O-][C+]([O-])C(=[C+])[O+]=C1C(=O)C(=C=O)OC(=O)C1=NC(=[C])[O-]

> <MMDid>
29418

> <Molecular_Formula>
C11NO8

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.962394

$$$$

  SciTegic01210910592D

133134  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
 19 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 21 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 52 53  1  0
 54 55  1  0
  1 58  1  0
  2 58  1  0
 30 58  2  0
  3 59  1  0
 31 59  1  0
 32 59  2  0
  4 60  1  0
 33 60  1  0
 34 60  2  0
  5 61  1  0
 35 61  1  0
 36 61  2  0
  6 62  1  0
 37 62  1  0
 38 62  2  0
  7 63  1  0
 39 63  1  0
 40 63  2  0
  8 64  1  0
 41 64  1  0
 42 64  2  0
  9 65  1  0
 43 65  1  0
 44 65  2  0
 10 66  1  0
 45 66  1  0
 46 66  2  0
 11 67  1  0
 47 67  1  0
 48 67  2  0
 12 68  1  0
 49 68  1  0
 54 68  2  0
 69 13  1  1
 70 14  1  1
 71 15  1  1
 16 72  1  0
 17 73  1  0
 18 74  1  0
 50 75  1  0
 76 51  1  1
 77 52  1  1
 78 56  1  1
 79 57  1  1
 53 80  1  0
 78 83  1  0
 81 84  1  0
 83 84  1  0
 79 85  1  0
 82 86  1  0
 85 86  1  0
 69 87  1  0
 70 88  1  0
 72 89  1  0
 76 90  1  0
 77 91  1  0
 71 92  1  0
 75 93  1  0
 81 94  1  0
 82 95  1  0
 75 96  1  1
 70 97  1  0
 89 97  2  0
 69 98  1  0
 90 98  2  0
 71 99  1  0
 87 99  2  0
 73100  2  0
 81100  1  1
 74101  2  0
 82101  1  1
 77102  1  0
 88102  2  0
 76103  1  0
 91103  2  0
 56104  1  0
 57105  1  0
 73106  1  0
 74107  1  0
 80108  2  0
 80109  1  0
 83110  1  1
 84111  1  1
 87112  1  0
 88113  1  0
 89114  1  0
 90115  1  0
 91116  1  0
 92117  2  0
 92118  1  0
 93119  2  0
 93120  1  0
 55125  1  0
 72126  1  0
 86126  1  1
 78127  1  0
 94127  1  0
 79128  1  0
 95128  1  0
 85129  1  1
 94129  1  1
 95130  1  1
121132  1  0
122132  2  0
125132  1  0
131132  1  0
123133  1  0
124133  2  0
130133  1  0
131133  1  0
M  CHG  4 106  -1 107  -1 109  -1 112  -1
M  END
> <Source_Id>
C05889
C05890

> <Synonyms>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-

> <Canonical_Smiles>
CC(O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]1
N=C(C)[O-])C(=N[C@@H](C)C(=N[C@H](CCC(=O)[O-])C(=N[C@H](CCC[C@H](N)C(=O)O)C(=N[C@H](C)C(=N[C@H](C)C(=O)O)[O-])O)O)O)O

> <MMDid>
29419

> <Molecular_Formula>
C95H152N8O28P2

> <H_Count>
152

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
8

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1915.01694

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  9  1  0
 10  5  1  1
 11  3  1  1
  4 12  1  0
  9 13  1  0
 11 13  1  0
 10 15  1  0
 15 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 21  1  0
  7 22  2  0
 17 22  1  0
  7 23  1  0
 18 23  2  0
  8 24  2  0
 14 24  1  0
  9 25  1  0
 20 25  2  0
 13 26  1  0
 20 26  1  0
  8 27  1  0
 18 27  1  0
 19 27  1  1
 12 28  2  0
 15 29  1  1
 16 30  1  1
 20 31  1  0
  5 34  1  0
 10 35  1  0
 19 35  1  0
 12 36  1  0
 32 37  1  0
 33 37  2  0
 34 37  1  0
 36 37  1  0
  6 38  1  0
 11 38  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C05921
M_btamp_c
M_btamp_m

> <Synonyms>
Biotinyl-5'-AMP
Biotinyl-5'-AMP
Biotinyl-5'-AMP

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Biotinyl-5'-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]4SCC5N=C([O-])NC45)[C@@H](O)[C@H]3O

> <MMDid>
29420

> <Molecular_Formula>
C20H27N7O9PS

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
572.132312

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 12  2  0
  2 12  1  0
  9 13  1  0
 10 13  1  0
  3 14  2  0
  4 14  1  0
  6 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 19 20  2  0
 12 21  1  0
 19 22  1  0
 15 23  1  0
 16 24  1  0
 25 26  2  0
  9 27  1  0
 20 27  1  0
 13 28  1  0
 19 28  1  0
 15 29  1  0
 17 29  2  0
 16 30  1  0
 21 30  1  0
 20 31  1  0
 25 31  1  0
 22 32  2  0
 25 32  1  0
 10 33  1  0
 11 33  1  0
 14 33  1  0
 11 34  2  0
 17 35  1  0
 18 36  2  0
 18 37  1  0
 21 38  2  0
 22 39  1  0
 23 40  2  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  CHG  3  35  -1  37  -1  39  -1
M  END
> <Source_Id>
C05928

> <Synonyms>
10-Formyltetrahydrofolyl L-glutamate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10-Formyltetrahydrofolyl L-glutamate

> <Canonical_Smiles>
OC(=O)C(CCC(=NC(CCC(=O)[O-])C(=O)O)[O-])NC(=O)c1ccc(cc1)N(CC2CNC3=C(N2)C(=NC(=N)N3)[O-])C=O

> <MMDid>
29421

> <Molecular_Formula>
C25H27N8O10

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
599.18337

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  1  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  2  0
  9 17  1  0
M  CHG  3  11  -1  13  -1  15  -1
M  END
> <Source_Id>
C05931

> <Synonyms>
N2-Succinyl-L-glutamate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N2-Succinyl-L-glutamate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])N=C([O-])CCC(=O)[O-]

> <MMDid>
29422

> <Molecular_Formula>
C9H10NO7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
244.044082

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  6  8  2  0
  3  9  1  0
  6  9  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
 10 13  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
C05933

> <Synonyms>
N-(omega)-Hydroxyarginine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-(omega)-Hydroxyarginine

> <Canonical_Smiles>
[NH3+]C(CCCNC(=N)NO)C(=O)O

> <MMDid>
29423

> <Molecular_Formula>
C6H15N4O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
191.114965

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  2  0
  6  9  1  0
M  END
> <Source_Id>
C05936
M_n4abutn_c
M_n4abutn_m

> <Synonyms>
N4-Acetylaminobutanal
N4-Acetylaminobutanal
N4-Acetylaminobutanal

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
N4-Acetylaminobutanal

> <Canonical_Smiles>
CC(=NCCCC=O)O

> <MMDid>
29424

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  1
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
C05946

> <Synonyms>
D-4-Hydroxy-2-oxoglutarate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-4-Hydroxy-2-oxoglutarate

> <Canonical_Smiles>
O[C@@H](CC(=O)C(=O)[O-])C(=O)[O-]

> <MMDid>
29425

> <Molecular_Formula>
C5H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
159.999692

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C05947
M_e4hglu_c
M_e4hglu_m

> <Synonyms>
L-erythro-4-Hydroxyglutamate
L-erythro-4-Hydroxyglutamate
L-erythro-4-Hydroxyglutamate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-erythro-4-Hydroxyglutamate

> <Canonical_Smiles>
NC(CC(O)C(=O)O)C(=O)[O-]

> <MMDid>
29426

> <Molecular_Formula>
C5H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
162.0397

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 13 16  2  0
 14 17  1  0
 18 19  1  0
 15 20  1  0
 21 16  1  1
 20 21  1  0
 17 22  1  0
 19 23  1  0
 19 24  1  1
 20 25  1  1
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 18 30  1  0
 21 30  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
C05952

> <Synonyms>
Leukotriene E4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Leukotriene E4

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29427

> <Molecular_Formula>
C23H36NO5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
438.230871

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  2  0
 16 12  1  1
 13 16  1  0
  9 17  1  0
 14 17  1  0
 18 10  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C05953

> <Synonyms>
Prostaglandin A2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin A2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29428

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  1  0
 12 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  1  0
 18 10  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C05955

> <Synonyms>
Prostaglandin C2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin C2

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC1=CCC(=O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29429

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 15  9  1  1
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 15 24  1  0
 23 24  1  0
 18 25  1  0
 19 26  1  0
 25 26  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C05956

> <Synonyms>
Prostaglandin G2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin G2

> <Canonical_Smiles>
CCCCC[C@H](OO)C=C[C@@H]1[C@@H](CC=CCCCC(=O)[O-])[C@@H]2C[C@H]1OO2

> <MMDid>
29430

> <Molecular_Formula>
C20H31O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.211516

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 13 14  2  0
 12 15  2  0
 16  9  1  1
 12 16  1  0
 10 17  1  0
 13 17  1  0
 18 14  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C05957

> <Synonyms>
Prostaglandin J2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin J2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)[O-])C=CC1=O

> <MMDid>
29431

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C05959

> <Synonyms>
11-epi-Prostaglandin F2alpha

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-epi-Prostaglandin F2alpha

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29432

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C05965

> <Synonyms>
12(S)-HPETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12(S)-HPETE

> <Canonical_Smiles>
CCCCCC=CC[C@H](OO)C=CC=CCC=CCCCC(=O)[O-]

> <MMDid>
29433

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C05966
M_15HPET_c

> <Synonyms>
15(S)-HPETE
15-Hydroperoxyeicosatetraenoic acid

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
15(S)-HPETE

> <Canonical_Smiles>
CCCCC[C@H](OO)C=CC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29434

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  6  3  1  1
  2  7  1  0
  6  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
  4 15  2  0
 11 15  1  0
  4 16  1  0
 12 16  2  0
  5 17  2  0
  8 17  1  0
  5 18  1  0
 12 18  1  0
 13 18  1  1
  7 19  2  0
  9 20  1  1
 10 21  1  1
  3 24  1  0
  6 25  1  0
 13 25  1  0
  7 26  1  0
 22 27  1  0
 23 27  2  0
 24 27  1  0
 26 27  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
C05983

> <Synonyms>
Propinol adenylate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Propinol adenylate

> <Canonical_Smiles>
CCC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
29435

> <Molecular_Formula>
C13H17N5O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
402.080928

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C05984
M_2hb_c
M_2hb_e

> <Synonyms>
2-Hydroxybutanoic acid
2-Hydroxybutyrate
2-Hydroxybutyrate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxybutanoic acid

> <Canonical_Smiles>
CC[C@H](O)C(=O)[O-]

> <MMDid>
29436

> <Molecular_Formula>
C4H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.038971

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  6 27  1  0
 15 27  1  0
  5 28  1  0
 22 28  1  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
  8 33  1  0
 15 34  2  0
 17 35  1  1
 19 36  1  0
 22 37  2  0
 24 38  2  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 23 48  1  0
 18 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 24 54  1  0
M  END
> <Source_Id>
C06000

> <Synonyms>
(S)-3-Hydroxyisobutyryl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxyisobutyryl-CoA

> <Canonical_Smiles>
C[C@H](CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
29437

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C06001

> <Synonyms>
(S)-3-Hydroxyisobutyrate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxyisobutyrate

> <Canonical_Smiles>
C[C@@H](CO)C(=O)[O-]

> <MMDid>
29438

> <Molecular_Formula>
C4H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.038971

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  2  0
  4  6  2  0
  4  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C06002

> <Synonyms>
(S)-Methylmalonate semialdehyde

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Methylmalonate semialdehyde

> <Canonical_Smiles>
C[C@@H](C=O)C(=O)[O-]

> <MMDid>
29439

> <Molecular_Formula>
C4H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
101.023321

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  1
M  CHG  1   9  -1
M  END
> <Source_Id>
C06006

> <Synonyms>
(S)-2-Aceto-2-hydroxybutanoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-2-Aceto-2-hydroxybutanoate

> <Canonical_Smiles>
CC[C@](O)(C(=O)C)C(=O)[O-]

> <MMDid>
29440

> <Molecular_Formula>
C6H9O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
145.049536

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  1
  3  6  2  0
  4  7  1  0
  4  8  2  0
  1 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
C06054

> <Synonyms>
2-Oxo-3-hydroxy-4-phosphobutanoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Oxo-3-hydroxy-4-phosphobutanoate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)[O-])C(=O)C(=O)[O-]

> <MMDid>
29441

> <Molecular_Formula>
C4H5O8P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
211.971109

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  1  1
  4  7  2  0
  4  8  1  0
  1 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
C06055

> <Synonyms>
O-Phospho-4-hydroxy-L-threonine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
O-Phospho-4-hydroxy-L-threonine

> <Canonical_Smiles>
N[C@@H]([C@H](O)COP(=O)(O)O)C(=O)[O-]

> <MMDid>
29442

> <Molecular_Formula>
C4H9NO7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
214.011117

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  6  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
C06103

> <Synonyms>
6-Hydroxyhexanoic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6-Hydroxyhexanoic acid

> <Canonical_Smiles>
OCCCCCC(=O)[O-]

> <MMDid>
29443

> <Molecular_Formula>
C6H11O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
131.070271

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  4  9  3  0
  6 10  1  1
  5 11  1  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
M  END
> <Source_Id>
C06114

> <Synonyms>
gamma-Glutamyl-beta-aminopropiononitrile

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gamma-Glutamyl-beta-aminopropiononitrile

> <Canonical_Smiles>
N[C@@H](CCC(=NCCC#N)O)C(=O)O

> <MMDid>
29444

> <Molecular_Formula>
C8H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.095692

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  1  0
  3 32  1  0
 33 31  1  1
 26 34  1  0
 33 34  1  0
 35 28  1  1
 36 29  1  1
 37 30  1  1
 27 38  1  0
 35 40  1  0
 39 41  1  0
 40 41  1  0
 42 44  1  0
 43 45  1  0
 37 46  1  0
 43 46  1  0
 36 47  1  0
 42 47  1  0
 39 48  1  0
 44 49  1  0
 45 50  1  0
 32 51  2  0
 39 51  1  1
 33 52  1  0
 38 52  2  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
 34 57  1  1
 38 58  1  0
 40 59  1  1
 41 60  1  1
 42 61  1  1
 43 62  1  1
 44 63  1  1
 45 64  1  1
 31 65  1  0
 49 65  1  1
 35 66  1  0
 48 66  1  0
 36 67  1  0
 49 67  1  0
 37 68  1  0
 50 68  1  0
 46 69  1  1
 48 69  1  1
 47 70  1  1
 50 70  1  1
M  END
> <Source_Id>
C06135

> <Synonyms>
GA2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
GA2

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3N=C(C)O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)N=C(O)CCCCCCCCCCC

> <MMDid>
29445

> <Molecular_Formula>
C50H92N2O18

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.634518

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
C06144

> <Synonyms>
3-Butynoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Butynoate

> <Canonical_Smiles>
[O-]C(=O)CC#C

> <MMDid>
29446

> <Molecular_Formula>
C4H3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
83.012756

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  8  9  1  0
  4 10  1  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
  9 19  1  0
 10 20  1  0
 13 20  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
C06157

> <Synonyms>
S-Glutaryldihydrolipoamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-Glutaryldihydrolipoamide

> <Canonical_Smiles>
OC(=O)CCCC(=O)SC(CCS)CCCCC(=N)[O-]

> <MMDid>
29447

> <Molecular_Formula>
C13H22NO4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
320.098477

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  3 12  1  0
 10 12  2  0
  4 13  2  0
  8 13  1  0
  4 14  1  0
  7 14  1  1
  9 14  1  0
  5 15  1  1
 10 16  1  0
  2 20  1  0
  6 21  1  0
  7 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source_Id>
C06196
M_dimp_c

> <Synonyms>
2'-Deoxyinosine 5'-phosphate
dIMP

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2'-Deoxyinosine 5'-phosphate

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
29448

> <Molecular_Formula>
C10H13N4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.052188

$$$$

  SciTegic01210910592D

 49 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  7  1  1  1
  8  2  1  1
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  2  0
 10 16  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  3 23  2  0
 15 23  1  0
  4 24  2  0
 16 24  1  0
  3 25  1  0
 17 25  2  0
  4 26  1  0
 18 26  2  0
  5 27  2  0
  9 27  1  0
  6 28  2  0
 10 28  1  0
  5 29  1  0
 17 29  1  0
 19 29  1  1
  6 30  1  0
 18 30  1  0
 20 30  1  1
 11 31  1  1
 12 32  1  1
 13 33  1  1
 14 34  1  1
  1 41  1  0
  2 42  1  0
  7 43  1  0
 19 43  1  0
  8 44  1  0
 20 44  1  0
 35 47  1  0
 36 47  2  0
 41 47  1  0
 45 47  1  0
 37 48  1  0
 38 48  2  0
 42 48  1  0
 46 48  1  0
 39 49  1  0
 40 49  2  0
 45 49  1  0
 46 49  1  0
M  CHG  3  35  -1  37  -1  39  -1
M  END
> <Source_Id>
C06197

> <Synonyms>
P1,P3-Bis(5'-adenosyl) triphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
P1,P3-Bis(5'-adenosyl) triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O

> <MMDid>
29449

> <Molecular_Formula>
C20H24N10O16P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
753.056819

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  2  0
  7  5  1  1
  8  6  1  1
  1  9  1  0
  2 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  3 21  1  0
 15 21  1  1
 17 21  1  0
  4 22  1  0
 16 22  1  1
 18 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
 17 29  2  0
 18 30  2  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 15 41  1  0
  8 42  1  0
 16 42  1  0
 31 46  1  0
 32 46  2  0
 39 46  1  0
 43 46  1  0
 33 47  1  0
 34 47  2  0
 40 47  1  0
 44 47  1  0
 35 48  1  0
 36 48  2  0
 43 48  1  0
 45 48  1  0
 37 49  1  0
 38 49  2  0
 44 49  1  0
 45 49  1  0
M  CHG  4  23  -1  24  -1  31  -1  33  -1
M  END
> <Source_Id>
C06198

> <Synonyms>
P1,P4-Bis(5'-uridyl) tetraphosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
P1,P4-Bis(5'-uridyl) tetraphosphate

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])N4C=CC(=NC4=O)[O-]

> <MMDid>
29450

> <Molecular_Formula>
C18H22N4O23P4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
785.960343

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  7  9  1  0
  5 10  2  0
  6 10  1  0
  1 11  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C06199

> <Synonyms>
Hordenine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Hordenine

> <Canonical_Smiles>
C[NH+](C)CCc1ccc(O)cc1

> <MMDid>
29451

> <Molecular_Formula>
C10H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
166.123738

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
C06206

> <Synonyms>
Benzoyl phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzoyl phosphate

> <Canonical_Smiles>
[O-]P(=O)([O-])OC(=O)c1ccccc1

> <MMDid>
29452

> <Molecular_Formula>
C7H5O5P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
199.986364

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  4  8  1  0
  7  8  2  0
  2  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  3 11  1  0
 10 11  2  0
  5 12  1  0
  1 13  1  0
  7 13  1  0
 11 13  1  0
  9 14  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
C06212

> <Synonyms>
N-Methylserotonin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methylserotonin

> <Canonical_Smiles>
Cn1cc(CC[NH3+])c2cc(O)ccc12

> <MMDid>
29453

> <Molecular_Formula>
C11H15N2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
191.118987

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C06314

> <Synonyms>
Lipoxin A4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Lipoxin A4

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CC=CC=C[C@@H](O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29454

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  9 12  2  0
 11 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C06315

> <Synonyms>
Lipoxin B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Lipoxin B4

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H](O)C=CC=CC=CC=C[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29455

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
C06427
M_lnlnca_c

> <Synonyms>
(9Z,12Z,15Z)-Octadecatrienoic acid
alpha-Linolenic acid, C18:3, n-3

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(9Z,12Z,15Z)-Octadecatrienoic acid

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)[O-]

> <MMDid>
29456

> <Molecular_Formula>
C18H29O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
277.216206

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  2  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 13 14  2  0
 16  2  1  1
 15 16  1  0
 10 17  1  0
 13 17  1  0
 18 14  1  1
 16 18  1  0
 19 11  1  1
 18 19  1  0
 15 20  1  0
 19 20  1  0
 12 21  1  0
 17 22  1  1
 20 23  2  0
 21 24  2  0
 21 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C06439

> <Synonyms>
Prostaglandin E3

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin E3

> <Canonical_Smiles>
CCC=CC[C@H](O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29457

> <Molecular_Formula>
C21H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
347.221686

$$$$

  SciTegic01210910592D

 92 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Co  0  3
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  1
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  4  63   1  64   1  75   1  92   1
M  END
> <Source_Id>
C06453

> <Synonyms>
Methylcobalamin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Methylcobalamin

> <Canonical_Smiles>
C.[Co+].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)C)OP(=O)(O)
O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
29458

> <Molecular_Formula>
C63H97CoN13O14P

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
4

> <accurate_mass>
1349.6369552

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  2  5  1  0
  4  7  1  0
  5  7  1  1
  6  8  2  0
  6  9  1  0
  2 10  1  0
  8 10  1  0
  3 11  2  0
  8 11  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  6 13  1  0
  4 14  1  0
  7 15  1  0
  9 16  1  0
M  END
> <Source_Id>
C06486

> <Synonyms>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-

> <Canonical_Smiles>
C[C@@H](O)C(O)[C@@H]1CNc2ncnc(O)c2N1

> <MMDid>
29459

> <Molecular_Formula>
C9H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.106591

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  3  6  1  0
  2  7  2  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
  2 10  1  0
  4 10  2  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
  9 12  1  0
  6 13  2  0
  7 13  1  0
  5 14  1  0
  8 15  1  1
M  END
> <Source_Id>
C06487

> <Synonyms>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin

> <Canonical_Smiles>
C[C@@H](O)[C@@H](O)C1=NC2=CN=CNC2=NC1

> <MMDid>
29460

> <Molecular_Formula>
C9H12N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.096026

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Co  0  2
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
  1 21  1  0
  2 22  1  0
 23  9  1  1
 24 10  1  1
 25 11  1  1
 26 17  1  1
 18 27  2  0
 23 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 21 36  2  0
 24 36  1  0
 22 37  2  0
 25 37  1  0
 21 38  1  0
 22 39  1  0
 26 40  1  0
  3 41  1  0
  4 41  1  0
 24 41  1  0
 28 41  1  0
 42  5  1  1
 16 42  1  0
 26 42  1  0
 38 42  1  0
 43  6  1  1
 19 43  1  0
 23 43  1  0
 39 43  1  0
 44  7  1  1
 20 44  1  0
 25 44  1  0
 45  8  1  1
 40 45  1  0
 44 45  1  0
 29 46  1  0
 30 47  2  0
 27 48  1  0
 39 48  2  0
 28 49  2  0
 36 49  1  0
 38 50  2  0
 40 50  1  0
 37 51  1  0
 45 51  1  0
 29 52  2  0
 30 53  1  0
 31 54  2  0
 31 55  1  0
 32 56  2  0
 32 57  1  0
 33 58  2  0
 33 59  1  0
 34 60  2  0
 34 61  1  0
 35 62  2  0
 35 63  1  0
M  CHG  2  46  -1  64   2
M  END
> <Source_Id>
C06505

> <Synonyms>
Cob(I)yrinate a,c diamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cob(I)yrinate a,c diamide

> <Canonical_Smiles>
[Co+2].CC1=C2N[C@@](C)(C3N=C(C(=C4N=C(C=C5N=C1[C@@](C)(CC(=O)[NH-])[C@H]5CCC(=O)O)C(C)(C)[C@H]4CCC(=O)O)C)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)O)[C@@](C)(CC(=N)O)[C@H]2CCC(=O)O

> <MMDid>
29461

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
936.3684982

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Co  0  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 17 26  1  0
 18 27  1  0
 23 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 21 36  1  0
 24 36  1  0
 22 37  1  0
 25 37  1  0
 21 38  1  0
 22 39  2  0
 26 40  1  0
  3 41  1  0
  4 41  1  0
 24 41  1  0
 28 41  1  0
  5 42  1  0
 16 42  1  0
 26 42  1  0
 38 42  1  0
  6 43  1  0
 19 43  1  0
 23 43  1  0
 39 43  1  0
  7 44  1  0
 20 44  1  0
 25 44  1  0
  8 45  1  0
 40 45  1  0
 44 45  1  0
 29 46  1  0
 30 47  1  0
 27 48  2  0
 39 48  1  0
 28 49  2  0
 36 49  1  0
 38 50  2  0
 40 50  1  0
 37 51  2  0
 45 51  1  0
 29 52  2  0
 30 53  2  0
 31 54  1  0
 31 55  2  0
 32 56  1  0
 32 57  2  0
 33 58  1  0
 33 59  2  0
 34 60  1  0
 34 61  2  0
 35 62  1  0
 35 63  2  0
M  END
> <Source_Id>
C06506

> <Synonyms>
Adenosyl cobyrinate a,c diamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Adenosyl cobyrinate a,c diamide

> <Canonical_Smiles>
[Co].CC1C2N=C(CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)N)C4CCC(=O)O)C(C)(CC(=O)N)C3CCC(=O)O)C(C)(C)C2CCC(=O)O

> <MMDid>
29462

> <Molecular_Formula>
C45H64CoN6O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
939.3914242

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
  3 14  1  0
  4 15  1  0
 10 16  1  0
 14 17  1  0
 15 17  1  0
 16 17  1  0
 17 18  2  0
M  END
> <Source_Id>
C06604

> <Synonyms>
Parathion

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Parathion

> <Canonical_Smiles>
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O

> <MMDid>
29463

> <Molecular_Formula>
C10H14NO5PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.033032

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
  3 15  1  0
  4 16  1  0
 10 17  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
M  END
> <Source_Id>
C06606

> <Synonyms>
Paraoxon

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Paraoxon

> <Canonical_Smiles>
CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)=O

> <MMDid>
29464

> <Molecular_Formula>
C10H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.055876

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C06608

> <Synonyms>
Diethylphosphoric acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Diethylphosphoric acid

> <Canonical_Smiles>
CCOP(=O)([O-])OCC

> <MMDid>
29465

> <Molecular_Formula>
C4H10O4P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
153.031123

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
C06755

> <Synonyms>
Chloroacetic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Chloroacetic acid

> <Canonical_Smiles>
[O-]C(=O)CCl

> <MMDid>
29466

> <Molecular_Formula>
C2H2ClO2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
92.97378371

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C07086
M_pac_c

> <Synonyms>
Phenylacetic acid
Phenylacetic acid

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Phenylacetic acid

> <Canonical_Smiles>
[O-]C(=O)Cc1ccccc1

> <MMDid>
29467

> <Molecular_Formula>
C8H7O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
135.044056

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  CHG  1   3  -1
M  END
> <Source_Id>
C07294

> <Synonyms>
Methylarsonate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Methylarsonate

> <Canonical_Smiles>
C[As](=O)(O)[O-]

> <MMDid>
29468

> <Molecular_Formula>
CH4AsO3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
138.9370924

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
  1 23  1  0
  2 23  1  0
  9 23  1  0
  3 24  1  0
 10 24  1  0
 11 24  1  0
  4 25  1  0
 12 25  1  0
 13 25  1  0
 26 19  1  1
 15 27  1  0
 14 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 20 37  1  0
 32 37  1  0
 33 38  1  0
 17 39  1  0
 27 39  2  0
 16 40  1  0
 35 40  2  0
 21 41  2  0
 33 41  1  0
 21 42  1  0
 34 42  2  0
 22 43  2  0
 29 43  1  0
 22 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  1
 35 49  1  0
 19 57  1  0
 20 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 18 65  1  0
 28 65  1  0
M  CHG  3  45  -1  49  -1  50  -1
M  END
> <Source_Id>
C07296

> <Synonyms>
4,8,12-Trimethyltridecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4,8,12-Trimethyltridecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29469

> <Molecular_Formula>
C37H63N7O17P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1002.319758

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  1 24  1  0
  2 24  1  0
 10 24  1  0
  3 25  1  0
 11 25  1  0
 12 25  1  0
  4 26  1  0
 13 26  1  0
 14 26  1  0
  5 27  1  0
 15 28  1  0
 27 28  1  0
 29 20  1  1
 16 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 27 39  1  0
  6 40  1  0
  7 40  1  0
 21 40  1  0
 34 40  1  0
 35 41  1  0
 18 42  1  0
 30 42  2  0
 17 43  1  0
 37 43  2  0
 22 44  2  0
 35 44  1  0
 22 45  1  0
 36 45  2  0
 23 46  1  0
 31 46  1  0
 23 47  1  0
 36 47  1  0
 38 47  1  1
 28 48  2  0
 30 49  1  0
 32 50  1  1
 34 51  1  1
 37 52  1  0
 39 53  2  0
 20 61  1  0
 21 62  1  0
 29 63  1  0
 38 63  1  0
 33 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 19 69  1  0
 39 69  1  0
M  CHG  4  46  -1  49  -1  52  -1  54  -1
M  RAD  1  23   1
M  END
> <Source_Id>
C07297

> <Synonyms>
3-Oxopristanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxopristanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])N2[C][N-]c3c(N)ncnc23

> <MMDid>
29470

> <Molecular_Formula>
C40H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1057.337599

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
  3 26  1  0
 12 26  1  0
 13 26  1  0
  4 27  1  0
 14 27  1  0
 15 27  1  0
  5 28  1  0
 16 28  1  0
 29 21  1  1
 17 30  1  0
 28 32  1  0
 29 34  1  0
 33 34  1  0
 31 36  2  0
 31 37  1  0
 35 38  1  0
 33 39  1  0
 32 40  1  0
  6 41  1  0
  7 41  1  0
 22 41  1  0
 35 41  1  0
 36 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 38 44  2  0
 23 45  2  0
 36 45  1  0
 23 46  1  0
 37 46  2  0
 24 47  2  0
 31 47  1  0
 24 48  1  0
 37 48  1  0
 39 48  1  1
 30 49  1  0
 32 50  1  0
 33 51  1  1
 35 52  1  1
 38 53  1  0
 40 54  2  0
 21 62  1  0
 22 63  1  0
 29 64  1  0
 39 64  1  0
 34 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 20 70  1  0
 40 70  1  0
M  CHG  3  49  -1  53  -1  55  -1
M  END
> <Source_Id>
C07343
M_phyt2ohcoa_x

> <Synonyms>
2-Hydroxyphytanoyl-CoA
2-Hydroxyphytanoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2-Hydroxyphytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29471

> <Molecular_Formula>
C41H71N7O18P3S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1074.377273

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C08281

> <Synonyms>
Docosanoic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Docosanoic acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
29472

> <Molecular_Formula>
C22H43O2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
339.325756

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
  8 18  1  0
 19  3  1  1
  9 19  1  0
 20  4  1  1
 10 21  2  0
 22 12  1  1
 19 22  1  0
 23 11  1  1
 20 23  1  0
 24 13  1  1
 21 24  1  0
 25 14  1  1
 21 25  1  0
 15 26  1  0
 20 26  1  0
 27  5  1  1
 16 27  1  0
 22 27  1  0
 24 27  1  0
 28  6  1  1
 17 28  1  0
 23 28  1  0
 25 28  1  0
 26 29  1  1
M  END
> <Source_Id>
C08825

> <Synonyms>
Lophenol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Lophenol

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
29473

> <Molecular_Formula>
C28H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.370515

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Source_Id>
C09815

> <Synonyms>
Benzamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzamide

> <Canonical_Smiles>
OC(=N)c1ccccc1

> <MMDid>
29474

> <Molecular_Formula>
C7H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.052764

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 11  1  0
  6 17  2  0
  7 17  1  0
 12 18  1  0
 19 13  1  1
  8 20  1  0
 12 21  1  0
 17 23  1  0
 18 23  1  0
 19 25  1  0
 24 25  1  0
 22 27  2  0
 22 28  1  0
 26 29  1  0
 24 30  1  0
 18 31  1  0
  1 32  1  0
  2 32  1  0
 14 32  1  0
 26 32  1  0
 27 33  1  0
 10 34  1  0
 20 34  2  0
  9 35  1  0
 29 35  2  0
 15 36  2  0
 27 36  1  0
 15 37  1  0
 28 37  2  0
 16 38  2  0
 22 38  1  0
 16 39  1  0
 28 39  1  0
 30 39  1  1
 20 40  1  0
 21 41  2  0
 21 42  1  0
 23 43  1  0
 24 44  1  1
 26 45  1  1
 29 46  1  0
 31 47  2  0
 13 55  1  0
 14 56  1  0
 19 57  1  0
 30 57  1  0
 25 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 11 63  1  0
 31 63  1  0
M  CHG  4  40  -1  42  -1  46  -1  48  -1
M  END
> <Source_Id>
C09819

> <Synonyms>
(Hydroxymethylphenyl)succinyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(Hydroxymethylphenyl)succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)C(CC(=O)[O-])C(O)c4ccccc4)[O-])[O-]

> <MMDid>
29475

> <Molecular_Formula>
C32H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
969.139629

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 11  1  0
  6 17  2  0
  7 17  1  0
 12 18  1  0
 19 13  1  1
  8 20  1  0
 12 21  1  0
 17 23  1  0
 18 23  1  0
 19 25  1  0
 24 25  1  0
 22 27  2  0
 22 28  1  0
 26 29  1  0
 24 30  1  0
 18 31  1  0
  1 32  1  0
  2 32  1  0
 14 32  1  0
 26 32  1  0
 27 33  1  0
 10 34  1  0
 20 34  2  0
  9 35  1  0
 29 35  2  0
 15 36  2  0
 27 36  1  0
 15 37  1  0
 28 37  2  0
 16 38  1  0
 22 38  1  0
 16 39  1  0
 28 39  1  0
 30 39  1  1
 20 40  1  0
 21 41  2  0
 21 42  1  0
 23 43  2  0
 24 44  1  1
 26 45  1  1
 29 46  1  0
 31 47  2  0
 13 55  1  0
 14 56  1  0
 19 57  1  0
 30 57  1  0
 25 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 11 63  1  0
 31 63  1  0
M  CHG  5  38  -1  40  -1  42  -1  46  -1  48  -1
M  RAD  1  16   1
M  END
> <Source_Id>
C09820

> <Synonyms>
Benzoylsuccinyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzoylsuccinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])N2[C][N-]c3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)C(CC(=O)[O-])C(=O)c4ccccc4)[O-])[O-]

> <MMDid>
29476

> <Molecular_Formula>
C32H39N7O20P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
966.115605

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 13 26  1  0
 18 26  1  0
 19 27  2  0
 20 28  1  1
 21 29  1  1
 22 30  1  1
 24 31  2  0
 24 32  1  0
 19 33  1  0
 25 33  1  1
 23 34  1  0
 25 34  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
C11061
M_retnglc_r

> <Synonyms>
all-trans-Retinoyl-beta-glucuronide
retinoyl glucuronide

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
all-trans-Retinoyl-beta-glucuronide

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
29477

> <Molecular_Formula>
C26H35O8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
475.232646

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  2  0
 12  7  1  1
 13  4  1  1
 12 13  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
 15  5  1  1
 13 15  1  0
 10 16  1  0
  9 17  1  0
 16 17  2  0
  6 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  1
 21 24  1  0
 25  1  1  1
  8 25  1  0
 15 25  1  0
 18 25  1  0
 18 26  1  1
 19 27  1  1
 20 28  1  1
 21 29  1  1
 23 30  2  0
 23 31  1  0
  2 32  1  0
 16 32  1  0
 17 33  1  0
 24 33  1  1
 22 34  1  0
 24 34  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C11131

> <Synonyms>
2-Methoxy-estradiol-17beta 3-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Methoxy-estradiol-17beta 3-glucuronide

> <Canonical_Smiles>
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
29478

> <Molecular_Formula>
C25H33O9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
477.211911

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 16 24  1  0
 17 24  1  0
 17 25  2  0
 18 26  1  1
 19 27  1  1
 20 28  1  1
 22 29  2  0
 22 30  1  0
 12 31  1  0
 23 31  1  1
 21 32  1  0
 23 32  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
C11133
M_estroneglc_c
M_estroneglc_e
M_estroneglc_r

> <Synonyms>
Estrone glucuronide
estrone glucuronide
estrone glucuronide
estrone glucuronide

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estrone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])ccc34)[C@@H]1CCC2=O

> <MMDid>
29479

> <Molecular_Formula>
C24H29O8

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
445.185696

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 12 24  1  0
 16 24  1  0
 25  2  1  1
 10 25  1  0
 15 25  1  0
 17 25  1  0
 13 26  2  0
 18 27  1  1
 19 28  1  1
 20 29  1  1
 22 30  2  0
 22 31  1  0
 17 32  1  1
 23 32  1  1
 21 33  1  0
 23 33  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
C11134
M_tststeroneglc_c
M_tststeroneglc_e
M_tststeroneglc_r

> <Synonyms>
Testosterone glucuronide
testosterone glucuronide
testosterone glucuronide
testosterone glucuronide

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Testosterone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
29480

> <Molecular_Formula>
C25H35O8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
463.232646

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 12 24  1  0
 16 24  1  0
 25  2  1  1
 10 25  1  0
 15 25  1  0
 17 25  1  0
 17 26  2  0
 18 27  1  1
 19 28  1  1
 20 29  1  1
 22 30  1  0
 22 31  2  0
 13 32  1  1
 23 32  1  1
 21 33  1  0
 23 33  1  0
M  END
> <Source_Id>
C11136

> <Synonyms>
Etiocholan-3alpha-ol-17-one 3-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Etiocholan-3alpha-ol-17-one 3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CCC4=O)O[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@@H]5O)C(=O)O

> <MMDid>
29481

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  2  0
  1  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
C11150

> <Synonyms>
Trichloroacetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Trichloroacetate

> <Canonical_Smiles>
[O-]C(=O)C(Cl)(Cl)Cl

> <MMDid>
29482

> <Molecular_Formula>
C2Cl3O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
160.89583913

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 27  1  1
  2 28  1  1
  3 29  1  1
  4 30  1  1
  5 31  1  1
  6 32  1  1
  7 34  1  0
  8 34  1  0
  9 34  2  0
 27 34  1  0
 10 35  1  0
 11 35  1  0
 12 35  2  0
 28 35  1  0
 13 36  1  0
 14 36  1  0
 15 36  2  0
 29 36  1  0
 16 37  1  0
 17 37  1  0
 18 37  2  0
 30 37  1  0
 19 38  1  0
 20 38  1  0
 21 38  2  0
 31 38  1  0
 22 39  1  0
 23 39  1  0
 24 39  2  0
 33 39  1  0
 25 40  1  0
 26 40  2  0
 32 40  1  0
 33 40  1  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  END
> <Source_Id>
C11526
M_ppmi12346p_c
M_ppmi12346p_n

> <Synonyms>
5-PP-InsP5
5-Diphosphoinositol pentakisphosphate
5-Diphosphoinositol pentakisphosphate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-PP-InsP5

> <Canonical_Smiles>
OP(=O)(O)O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)(O)OP(=O)(O)O

> <MMDid>
29483

> <Molecular_Formula>
C6H11O27P7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
7

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
731.760722

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 19 22  1  0
 20 23  1  0
 22 23  2  0
 21 24  1  0
 22 25  1  0
M  END
> <Source_Id>
C11695

> <Synonyms>
Anandamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Anandamide

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=NCCO)O

> <MMDid>
29484

> <Molecular_Formula>
C22H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.282429

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  2  0
  2  8  2  0
  3  8  1  0
  4  9  1  0
  5  9  1  0
  2 10  1  0
  3 11  2  0
  4 12  1  0
  5 13  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
C11821

> <Synonyms>
5-Hydroxyisourate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Hydroxyisourate

> <Canonical_Smiles>
OC1=NC2=NC(=O)N=C([O-])C2(O)N1

> <MMDid>
29485

> <Molecular_Formula>
C5H3N4O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
183.014882

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  5  1  0
  4  6  1  0
  1  7  2  0
  2  7  1  0
  3  8  1  0
  4  8  1  0
  7  8  1  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
C11924
M_peracd_c
M_peracd_m

> <Synonyms>
Perillic acid
Perillic acid
Perillic acid

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Perillic acid

> <Canonical_Smiles>
CC(=C)C1CCC(=CC1)C(=O)[O-]

> <MMDid>
29486

> <Molecular_Formula>
C10H13O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
165.091006

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  9 10  1  0
 11 12  1  0
  1 17  1  0
  2 17  1  0
  3 18  2  0
  7 18  1  0
 17 18  1  0
  4 19  1  0
  8 19  2  0
 20 13  1  1
  9 21  1  0
 20 24  1  0
 23 24  1  0
 22 26  2  0
 22 27  1  0
 25 28  1  0
 23 29  1  0
 19 30  1  0
  5 31  1  0
  6 31  1  0
 14 31  1  0
 25 31  1  0
 26 32  1  0
 11 33  1  0
 21 33  2  0
 10 34  1  0
 28 34  2  0
 15 35  2  0
 26 35  1  0
 15 36  1  0
 27 36  2  0
 16 37  2  0
 22 37  1  0
 16 38  1  0
 27 38  1  0
 29 38  1  1
 21 39  1  0
 23 40  1  1
 25 41  1  0
 28 42  1  0
 30 43  2  0
 13 51  1  0
 14 52  1  0
 20 53  1  0
 29 53  1  0
 24 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 12 59  1  0
 30 59  1  0
M  CHG  3  39  -1  42  -1  44  -1
M  END
> <Source_Id>
C11945
M_t2m26dcoa_m
M_t2m26dcoa_x

> <Synonyms>
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

> <Canonical_Smiles>
CC(C)C(=C)CC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
29487

> <Molecular_Formula>
C31H47N7O17P3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
914.194558

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8  9  1  0
  9 10  1  1
  1 11  1  0
  6 11  1  0
  7 11  1  0
  8 12  1  1
 10 13  2  0
  2 14  1  0
 10 14  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
C12448
M_egme_r

> <Synonyms>
Ecgonine methyl ester
ecgonine methyl ester

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ecgonine methyl ester

> <Canonical_Smiles>
COC(=O)[C@H]1[C@@H](O)CC2CCC1[NH+]2C

> <MMDid>
29488

> <Molecular_Formula>
C10H18NO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
200.129218

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
M  CHG  1   6   1
M  END
> <Source_Id>
C12455

> <Synonyms>
5-Aminopentanal

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Aminopentanal

> <Canonical_Smiles>
[NH3+]CCCCC=O

> <MMDid>
29489

> <Molecular_Formula>
C5H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
102.092438

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 22  1  0
 21 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 23 26  2  0
 22 27  1  0
 23 27  1  0
M  END
> <Source_Id>
C13856

> <Synonyms>
2-Arachidonoylglycerol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-Arachidonoylglycerol

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO

> <MMDid>
29490

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  8  9  1  0
  7 10  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
M  END
> <Source_Id>
C14040

> <Synonyms>
1-Nitronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitronaphthalene

> <Canonical_Smiles>
O=N(=O)c1cccc2ccccc12

> <MMDid>
29491

> <Molecular_Formula>
C10H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.047679

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C14748

> <Synonyms>
20-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-HETE

> <Canonical_Smiles>
OCCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29492

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 19  1  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C14749

> <Synonyms>
19(S)-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
19(S)-HETE

> <Canonical_Smiles>
C[C@H](O)CCCC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29493

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
  3 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
C14778

> <Synonyms>
16(R)-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
16(R)-HETE

> <Canonical_Smiles>
CCCC[C@@H](O)C=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29494

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
C14779

> <Synonyms>
9(S)-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9(S)-HETE

> <Canonical_Smiles>
O[C@@H](CC=CCC=CCCCCCF)C=CC=CCCCC(=O)[O-]

> <MMDid>
29495

> <Molecular_Formula>
C20H30FO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
337.2173492

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  2  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
 14 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
C14781

> <Synonyms>
15H-11,12-EETA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15H-11,12-EETA

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C1OC1C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
29496

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  2  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
 14 20  1  0
 17 21  1  1
 18 22  1  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
C14782

> <Synonyms>
11,12,15-THETA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11,12,15-THETA

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C(O)C(O)C\C=C/C\C=C/CCCC(=O)O

> <MMDid>
29497

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  3 11  2  0
  5 11  1  0
  4 12  2  0
 11 12  1  0
  6 13  1  0
 14 10  1  1
  7 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 15 18  1  0
 14 19  1  0
 13 20  1  0
 13 21  1  1
  9 22  1  0
 19 22  2  0
 14 23  1  0
 16 23  2  0
 16 24  1  0
 17 25  2  0
 17 26  1  0
 18 27  1  1
 19 28  1  0
 20 29  2  0
 20 30  1  0
 10 31  1  0
 15 31  1  1
M  END
> <Source_Id>
C14791

> <Synonyms>
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29498

> <Molecular_Formula>
C20H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.141323

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  3 11  2  0
  5 11  1  0
  4 12  2  0
 11 12  1  0
  6 13  1  0
 14 10  1  1
  7 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 15 18  1  0
 14 19  1  0
 13 20  1  0
 13 21  1  1
  9 22  1  0
 19 22  2  0
 14 23  1  0
 16 23  2  0
 16 24  1  0
 17 25  2  0
 17 26  1  0
 18 27  1  1
 19 28  1  0
 20 29  2  0
 20 30  1  0
 10 31  1  0
 15 31  1  1
M  END
> <Source_Id>
C14792

> <Synonyms>
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29499

> <Molecular_Formula>
C20H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.141323

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  3 11  2  0
  5 11  1  0
  4 12  2  0
 11 12  1  0
  6 13  1  0
 14 10  1  1
  7 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 15 18  1  0
 14 19  1  0
 13 20  1  0
 13 21  1  1
  9 22  1  0
 19 22  2  0
 14 23  1  0
 16 23  2  0
 15 24  1  1
 16 25  1  0
 17 26  2  0
 17 27  1  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 10 31  1  0
 18 31  1  1
M  END
> <Source_Id>
C14793

> <Synonyms>
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CS[C@@H]1[C@@H](O)C=Cc2ccccc12)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29500

> <Molecular_Formula>
C20H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.141323

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  3  8  2  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
C14800

> <Synonyms>
1-Nitronaphthalene-5,6-oxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitronaphthalene-5,6-oxide

> <Canonical_Smiles>
O=N(=O)c1cccc2C3OC3C=Cc12

> <MMDid>
29501

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  3  8  2  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 11 15  2  0
M  END
> <Source_Id>
C14801

> <Synonyms>
1-Nitro-5,6-dihydroxy-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitro-5,6-dihydroxy-dihydronaphthalene

> <Canonical_Smiles>
OC1C=Cc2c(cccc2N(=O)=O)C1O

> <MMDid>
29502

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  4  6  1  0
  3  7  2  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  2  0
  8 14  1  0
 10 14  1  0
M  END
> <Source_Id>
C14802

> <Synonyms>
1-Nitronaphthalene-7,8-oxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitronaphthalene-7,8-oxide

> <Canonical_Smiles>
O=N(=O)c1cccc2C=CC3OC3c12

> <MMDid>
29503

> <Molecular_Formula>
C10H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.042594

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  2  0
  5  7  1  0
  2 10  1  0
  4 10  1  0
  5 11  1  0
 12  9  1  1
  3 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  2  0
 13 17  1  0
 14 18  1  0
 17 18  1  0
 12 19  1  0
 11 20  1  0
 11 21  1  1
  8 22  1  0
 19 22  2  0
 12 23  1  0
 15 23  2  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  2  0
 16 28  1  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 24 32  2  0
 24 33  2  0
  9 34  1  0
 18 34  1  0
M  END
> <Source_Id>
C14803

> <Synonyms>
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C(O)C=Cc2cccc(c12)N(=O)=O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29504

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  2  0
  5  7  1  0
  2 10  1  0
  4 10  1  0
  5 11  1  0
 12  9  1  1
  3 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  2  0
 13 17  1  0
 14 18  1  0
 17 18  1  0
 12 19  1  0
 11 20  1  0
 11 21  1  1
  8 22  1  0
 19 22  2  0
 12 23  1  0
 15 23  2  0
 13 24  1  0
 15 25  1  0
 16 26  2  0
 16 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 24 32  2  0
 24 33  2  0
  9 34  1  0
 14 34  1  0
M  END
> <Source_Id>
C14804

> <Synonyms>
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C=Cc2cccc(c2C1O)N(=O)=O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29505

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  2  0
  5  7  1  0
  4 10  1  0
  2 11  1  0
 10 11  2  0
  5 12  1  0
 13  9  1  1
  3 14  2  0
 10 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 11 18  1  0
 15 18  1  0
 13 19  1  0
 12 20  1  0
 12 21  1  1
  8 22  1  0
 19 22  2  0
 13 23  1  0
 16 23  2  0
 14 24  1  0
 16 25  1  0
 17 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 24 32  2  0
 24 33  2  0
  9 34  1  0
 15 34  1  0
M  END
> <Source_Id>
C14805

> <Synonyms>
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C=Cc2c(cccc2N(=O)=O)C1O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29506

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  2  0
  5  7  1  0
  4 10  1  0
  2 11  1  0
 10 11  2  0
  5 12  1  0
 13  9  1  1
  3 14  2  0
 10 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 11 18  1  0
 15 18  1  0
 13 19  1  0
 12 20  1  0
 12 21  1  1
  8 22  1  0
 19 22  2  0
 13 23  1  0
 16 23  2  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 24 32  2  0
 24 33  2  0
  9 34  1  0
 18 34  1  0
M  END
> <Source_Id>
C14806

> <Synonyms>
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C(O)C=Cc2c1cccc2N(=O)=O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29507

> <Molecular_Formula>
C20H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.126402

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 13  1  1
 17 14  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
C14825

> <Synonyms>
9(10)-EpOME

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9(10)-EpOME

> <Canonical_Smiles>
CCCCC\C=C/C[C@H]1O[C@H]1CCCCCCCC(=O)O

> <MMDid>
29508

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 13  1  1
 17 14  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
C14826

> <Synonyms>
12(13)-EpOME

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12(13)-EpOME

> <Canonical_Smiles>
CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(=O)O

> <MMDid>
29509

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 17 14  1  1
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 17 22  1  0
 21 22  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
C14827

> <Synonyms>
9(S)-HPODE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9(S)-HPODE

> <Canonical_Smiles>
CCCCCC=CC=C[C@H](CCCCCCCC(=O)[O-])OO

> <MMDid>
29510

> <Molecular_Formula>
C18H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
311.221686

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  7 22  2  0
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 13 27  1  0
  2 32  1  0
  4 33  1  0
 15 33  1  0
  5 34  1  0
 14 34  1  0
 15 35  1  1
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  END
> <Source_Id>
C14830

> <Synonyms>
GDP-4-keto-6-L-deoxygalactose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
GDP-4-keto-6-L-deoxygalactose

> <Canonical_Smiles>
C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4C(=NC(=N)Nc34)O)[C@H](O)[C@@H](O)C1=O

> <MMDid>
29511

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.066594

$$$$

  SciTegic01210910592D

  9 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
M  END
> <Source_Id>
C14845

> <Synonyms>
4-Bromophenol-2,3-epoxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-Bromophenol-2,3-epoxide

> <Canonical_Smiles>
BrC1=CCC(=O)C2OC12

> <MMDid>
29512

> <Molecular_Formula>
C6H5BrO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9472926

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  1  0
  1  8  1  0
  5  8  2  0
  2  9  1  0
 10  7  1  1
  5 11  1  0
  3 12  1  0
 11 12  1  0
  4 13  1  0
  6 14  1  0
 10 15  1  0
  9 16  1  0
  8 17  1  0
  9 18  1  1
  6 19  1  0
 15 19  2  0
 10 20  1  0
 13 20  2  0
 11 21  1  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 16 27  1  0
  7 28  1  0
 12 28  1  0
M  END
> <Source_Id>
C14847

> <Synonyms>
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C=CC(=CC1O)Br)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29513

> <Molecular_Formula>
C16H22BrN3O7S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.0361856

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  2  8  2  0
  4  9  1  0
 10  7  1  1
  3 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 11 14  1  0
 10 15  1  0
  9 16  1  0
  8 17  1  0
  9 18  1  1
  6 19  1  0
 15 19  2  0
 10 20  1  0
 12 20  2  0
 11 21  1  0
 12 22  1  0
 13 23  2  0
 13 24  1  0
 15 25  1  0
 16 26  2  0
 16 27  1  0
  7 28  1  0
 14 28  1  0
M  END
> <Source_Id>
C14848

> <Synonyms>
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C(O)C=CC=C1Br)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29514

> <Molecular_Formula>
C16H22BrN3O7S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.0361856

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  8 10  2  0
  9 11  1  0
  2 15  1  0
  4 15  1  0
  3 16  2  0
  6 16  1  0
  5 17  1  0
 12 17  1  0
  8 18  1  0
  7 19  1  0
 18 19  2  0
 12 20  2  0
 18 20  1  0
  9 21  1  0
 22 14  1  1
 10 23  1  0
 11 24  1  0
 13 25  1  0
 15 26  2  0
 16 26  1  0
 17 27  2  0
 19 27  1  0
 26 27  1  0
 20 28  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
 21 31  1  1
 13 32  1  0
 29 32  2  0
 22 33  1  0
 24 33  2  0
 24 34  1  0
 25 35  2  0
 25 36  1  0
 28 37  1  0
 29 38  1  0
 30 39  2  0
 30 40  1  0
 14 41  1  0
 23 41  1  0
M  END
> <Source_Id>
C14856

> <Synonyms>
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29515

> <Molecular_Formula>
C30H29N3O7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.172623

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  6 10  1  0
  5 11  1  0
  9 12  1  0
  9 13  1  0
  9 14  1  0
  5 15  1  1
  3 16  1  0
 10 16  2  0
  6 17  1  0
  7 17  2  0
  7 18  1  0
  8 19  2  0
  8 20  1  0
 10 21  1  0
 11 22  2  0
 11 23  1  0
 12 24  1  0
  4 25  1  0
 12 25  1  0
M  END
> <Source_Id>
C14861

> <Synonyms>
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(2,2-Dichloro-1-hydroxy)ethyl glutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC(O)C(Cl)Cl)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29516

> <Molecular_Formula>
C12H19Cl2N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.03207842

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1 10  1  0
  2 11  1  0
 12  7  1  1
 13  8  1  1
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
 12 19  1  0
 13 20  1  0
 10 21  1  0
 11 22  1  0
 10 23  1  1
 11 24  1  1
  5 25  1  0
 19 25  2  0
  6 26  1  0
 20 26  2  0
 12 27  1  0
 14 27  2  0
 13 28  1  0
 15 28  2  0
 14 29  1  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  2  0
 17 34  1  0
 18 35  2  0
 19 36  1  0
 20 37  1  0
 21 38  2  0
 21 39  1  0
 22 40  2  0
 22 41  1  0
  7 42  1  0
  9 42  1  0
  8 43  1  0
 18 43  1  0
M  END
> <Source_Id>
C14863

> <Synonyms>
2-(S-Glutathionyl)acetyl glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-(S-Glutathionyl)acetyl glutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSCC(=O)SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29517

> <Molecular_Formula>
C22H34N6O13S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.162531

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  5  1  1
  2  8  1  0
  4  9  1  0
  3 10  1  0
  7 11  1  0
  6 12  1  0
  3 13  1  0
  6 14  1  1
  4 15  1  0
 11 15  2  0
  7 16  1  0
  8 16  2  0
  8 17  1  0
  9 18  2  0
  9 19  1  0
 10 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
  5 24  1  0
 10 24  1  0
M  END
> <Source_Id>
C14864

> <Synonyms>
S-(2-Chloroacetyl)glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(2-Chloroacetyl)glutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC(=O)CCl)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29518

> <Molecular_Formula>
C12H18ClN3O7S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.05540071

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  4  1  1
  5  8  1  0
  2  9  1  0
  3 10  1  0
  7 11  1  0
  6 12  1  0
  8 13  1  0
  6 14  1  1
  3 15  1  0
 11 15  2  0
  7 16  1  0
  9 16  2  0
  8 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
  4 24  1  0
  5 24  1  0
M  END
> <Source_Id>
C14865

> <Synonyms>
2-(S-Glutathionyl)acetyl chloride

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-(S-Glutathionyl)acetyl chloride

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSCC(=O)Cl)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29519

> <Molecular_Formula>
C12H18ClN3O7S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.05540071

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  5  1  1
  3  8  2  0
  2  9  1  0
  4 10  1  0
  7 11  1  0
  6 12  1  0
  3 13  1  0
  8 14  1  0
  6 15  1  1
  4 16  1  0
 11 16  2  0
  7 17  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
  5 24  1  0
  8 24  1  0
M  END
> <Source_Id>
C14868

> <Synonyms>
S-(1,2-Dichlorovinyl)glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(1,2-Dichlorovinyl)glutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CS\C(=C/Cl)\Cl)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29520

> <Molecular_Formula>
C12H17Cl2N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.02151342

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  1
  4  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  1
  3 13  1  1
  4 14  1  1
  6 15  2  0
  6 16  1  0
  1 17  1  0
  7 17  1  1
  5 18  1  0
  7 18  1  0
M  END
> <Source_Id>
C14869

> <Synonyms>
Trichloroethanol glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Trichloroethanol glucuronide

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](OCC(Cl)(Cl)Cl)O[C@H]([C@@H]1O)C(=O)O

> <MMDid>
29521

> <Molecular_Formula>
C8H11Cl3O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.95703813

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  7  1  0
  8  6  1  1
  2  9  1  0
  5 10  1  0
  8 11  1  0
  7 12  1  0
  7 13  1  1
  5 14  1  0
 11 14  2  0
  8 15  1  0
  9 15  2  0
  3 16  2  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  1  0
 12 21  2  0
 12 22  1  0
  4 23  1  0
  6 23  1  0
M  END
> <Source_Id>
C14871

> <Synonyms>
S-(Formylmethyl)glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(Formylmethyl)glutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSCC=O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29522

> <Molecular_Formula>
C12H19N3O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.094373

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  1  2  1  0
  3  4  1  0
  1  7  1  0
  8  6  1  1
  2  9  1  0
  5 10  1  0
  8 11  1  0
  7 12  1  0
  7 13  1  1
  5 14  1  0
 11 14  2  0
  8 15  1  0
  9 15  2  0
  9 16  1  0
 10 17  2  0
 10 18  1  0
 11 19  1  0
 12 20  2  0
 12 21  1  0
  3 22  1  0
  4 22  1  0
  6 22  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
C14874

> <Synonyms>
Glutathione episulfonium ion

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Glutathione episulfonium ion

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](C[S+]1CC1)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29523

> <Molecular_Formula>
C12H20N3O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
334.107832

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  2  0
  4  5  1  0
  3  6  2  0
  4  6  1  0
  1  7  2  0
  2  8  1  0
  3  9  1  0
  4 10  2  0
M  END
> <Source_Id>
CE0074

> <Synonyms>
alloxan

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alloxan

> <Canonical_Smiles>
OC1=NC(=O)N=C(O)C1=O

> <MMDid>
29524

> <Molecular_Formula>
C4H2N2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.001458

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE0102
M_arach_c
M_arach_e

> <Synonyms>
arachidate
Arachidic acid
Arachidic acid

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
arachidate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
29525

> <Molecular_Formula>
C20H39O2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
311.294456

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE0347

> <Synonyms>
12-hydroxyeicosatetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-hydroxyeicosatetraenoate

> <Canonical_Smiles>
CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(=O)[O-]

> <MMDid>
29526

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  1  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  4 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
CE0469

> <Synonyms>
gama-L-glutamyl-L-alanine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gama-L-glutamyl-L-alanine

> <Canonical_Smiles>
C[C@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=O)O

> <MMDid>
29527

> <Molecular_Formula>
C8H13N2O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
217.081899

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  CHG  4  42  -1  46  -1  47  -1  48  -1
M  END
> <Source_Id>
CE0692

> <Synonyms>
3-oxolaur-cis-5-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxolaur-cis-5-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29528

> <Molecular_Formula>
C33H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
957.212399

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  CHG  4  42  -1  46  -1  47  -1  48  -1
M  END
> <Source_Id>
CE0693

> <Synonyms>
3-oxolaur-6-cis-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxolaur-6-cis-enoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29529

> <Molecular_Formula>
C33H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
957.212399

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  4  41  -1  45  -1  46  -1  47  -1
M  END
> <Source_Id>
CE0695

> <Synonyms>
cis-laur-5-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-laur-5-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29530

> <Molecular_Formula>
C33H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
943.233134

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE0713

> <Synonyms>
3-oxolinoleoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxolinoleoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29531

> <Molecular_Formula>
C39H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1039.290649

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
M  CHG  1   1  -1
M  END
> <Source_Id>
CE0737

> <Synonyms>
malonic dialdehyde

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
malonic dialdehyde

> <Canonical_Smiles>
O=C[CH-]C=O

> <MMDid>
29532

> <Molecular_Formula>
C3H3O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
71.012756

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
CE0782

> <Synonyms>
3-oxomyrist-7-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxomyrist-7-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29533

> <Molecular_Formula>
C35H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
985.243699

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE0784

> <Synonyms>
cis-myrist-7-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-myrist-7-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29534

> <Molecular_Formula>
C35H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
971.264434

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE0785

> <Synonyms>
cis,cis-myristo-5,8-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis,cis-myristo-5,8-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29535

> <Molecular_Formula>
C35H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
969.248784

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE0849

> <Synonyms>
cis,cis-palmito-7,10-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis,cis-palmito-7,10-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29536

> <Molecular_Formula>
C37H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
997.280084

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
CE0850

> <Synonyms>
palmitoleate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
palmitoleate

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)[O-]

> <MMDid>
29537

> <Molecular_Formula>
C16H29O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
253.216206

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE0852

> <Synonyms>
palmitoleoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
palmitoleoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29538

> <Molecular_Formula>
C37H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
999.295734

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <Source_Id>
CE0853

> <Synonyms>
3-oxopalmitoleoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxopalmitoleoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29539

> <Molecular_Formula>
C37H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1013.274999

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
CE1102

> <Synonyms>
cis-(3S)-hydroxytetradec-7-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-(3S)-hydroxytetradec-7-enoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29540

> <Molecular_Formula>
C35H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
987.259349

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
 11 12  2  0
  7 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  2  0
 11 16  1  0
  2 17  1  0
  9 17  1  0
 13 17  2  0
  3 18  1  0
 10 18  1  0
 12 19  1  0
 18 19  2  0
  4 20  1  0
  5 20  1  0
 14 20  1  0
 19 20  1  0
 15 21  1  0
M  END
> <Source_Id>
CE1162

> <Synonyms>
vitamin A2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
vitamin A2

> <Canonical_Smiles>
CC(=CCO)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C

> <MMDid>
29541

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  3  4  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  1
  4  7  1  1
  5  8  1  4
  1 12  1  0
  5 12  1  0
  2 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
CE1186

> <Synonyms>
D-xylulose-1-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-xylulose-1-phosphate

> <Canonical_Smiles>
O[C@H]1COC(O)(COP(=O)(O)[O-])[C@H]1O

> <MMDid>
29542

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE1241

> <Synonyms>
dihomo-gama-linolenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dihomo-gama-linolenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29543

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1051.327034

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  1
 17 19  2  0
 17 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE1243

> <Synonyms>
12S-HHT

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12S-HHT

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CCC=CCCCC(=O)[O-]

> <MMDid>
29544

> <Molecular_Formula>
C17H27O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
279.195471

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  6  9  1  0
 10 11  1  0
 15  1  1  1
  6 15  1  0
 16 12  1  1
 13 16  1  0
 10 17  1  0
 12 17  1  0
 18  7  1  1
 15 18  1  0
 19  8  1  1
 20 14  1  1
 13 21  1  0
  9 22  1  0
 14 23  1  0
 24 19  1  1
 20 24  1  0
 21 24  1  0
  2 25  1  0
  3 25  1  0
 22 25  1  0
  4 26  1  0
 11 26  1  0
 16 26  1  0
 20 26  1  0
 27  5  1  1
 18 27  1  0
 19 27  1  0
 23 27  1  0
 17 28  1  1
 21 29  1  1
 22 30  1  1
 23 31  1  1
 25 32  1  0
M  END
> <Source_Id>
CE1273

> <Synonyms>
5beta-cholestane-3alpha,7alpha,12alpha,24S,25-pentol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5beta-cholestane-3alpha,7alpha,12alpha,24S,25-pentol

> <Canonical_Smiles>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CCC4(C)[C@@H]3C[C@@H](O)[C@]12C

> <MMDid>
29545

> <Molecular_Formula>
C27H48O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.350175

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  6  9  1  0
 10 11  1  0
 15  1  1  1
  6 15  1  0
 16 12  1  1
 13 16  1  0
 10 17  1  0
 12 17  1  0
 18  7  1  1
 15 18  1  0
 19  8  1  1
 20 14  1  1
 13 21  1  0
  9 22  1  0
 14 23  1  0
 24 19  1  1
 20 24  1  0
 21 24  1  0
  2 25  1  0
  3 25  1  0
 22 25  1  0
  4 26  1  0
 11 26  1  0
 16 26  1  0
 20 26  1  0
 27  5  1  1
 18 27  1  0
 19 27  1  0
 23 27  1  0
 17 28  1  1
 21 29  1  1
 22 30  2  0
 23 31  1  1
 25 32  1  0
M  END
> <Source_Id>
CE1274

> <Synonyms>
3alpha,7alpha,12alpha,25-tetrahydroxy-5beta-cholestane-24-one

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha,25-tetrahydroxy-5beta-cholestane-24-one

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CCC4(C)[C@@H]3C[C@@H](O)[C@]12C

> <MMDid>
29546

> <Molecular_Formula>
C27H46O5

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.334525

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
CE1310

> <Synonyms>
N-acetyl-L-cysteine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-L-cysteine

> <Canonical_Smiles>
CC(=N[C@@H](CS)C(=O)O)[O-]

> <MMDid>
29547

> <Molecular_Formula>
C5H8NO3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
162.021941

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  1 13  1  0
  4 14  1  0
 12 14  2  0
  6 15  1  0
 12 15  1  0
 16  5  1  1
 17  7  1  1
 16 17  1  0
 18  8  1  1
 16 18  1  0
 19  2  1  1
  9 19  1  0
 14 19  1  0
 17 19  1  0
 20  3  1  1
 10 20  1  0
 18 20  1  0
 11 21  1  0
 13 21  1  0
 20 21  1  0
 13 22  2  0
 21 23  1  0
 15 27  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE1352

> <Synonyms>
17alpha-hydroxypregnenolone sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17alpha-hydroxypregnenolone sulfate

> <Canonical_Smiles>
CC(=O)C1(O)CC[C@@H]2[C@H]3CCC4=CC(CC[C@]4(C)[C@@H]3CC[C@]12C)OS(=O)(=O)[O-]

> <MMDid>
29548

> <Molecular_Formula>
C21H31O6S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
411.183587

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
  9 20  2  0
 17 20  1  0
 13 21  1  0
 17 21  1  0
 22 10  1  1
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 25 14  1  1
 22 25  1  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 31  1  1
 28 32  1  0
 29 32  2  0
 30 32  2  0
 31 32  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
CE1360
M_chsterols_c
M_chsterols_r

> <Synonyms>
cholesterol sulfate
cholesterol sulfate
cholesterol sulfate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
cholesterol sulfate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]

> <MMDid>
29549

> <Molecular_Formula>
C27H45O4S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
465.303307

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  2  7  1  0
  4  7  1  0
M  END
> <Source_Id>
CE1401

> <Synonyms>
homocysteine thiolactone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
homocysteine thiolactone

> <Canonical_Smiles>
N[C@H]1CCSC1=O

> <MMDid>
29550

> <Molecular_Formula>
C4H7NOS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.024835

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 14 17  1  0
 16 17  1  0
 18 13  1  1
 16 18  1  0
 11 19  1  0
 14 20  1  0
 15 21  1  1
 17 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 18 26  1  0
 20 26  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE1447

> <Synonyms>
11-dehydrothromboxane B2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-dehydrothromboxane B2

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1OC(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
29551

> <Molecular_Formula>
C20H31O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.211516

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE1450

> <Synonyms>
11-hydroxyeicosatetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-hydroxyeicosatetraenoate

> <Canonical_Smiles>
CCCCCC=CC=CC(O)CC=CCC=CCCCC(=O)[O-]

> <MMDid>
29552

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
CE1554

> <Synonyms>
N-acetyl-L-alanine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-L-alanine

> <Canonical_Smiles>
C[C@@H](N=C(C)[O-])C(=O)O

> <MMDid>
29553

> <Molecular_Formula>
C5H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
130.04987

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  2  5  1  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
CE1556

> <Synonyms>
N-acetyl-L-asparagine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-L-asparagine

> <Canonical_Smiles>
CC(=N[C@@H](CC(=N)O)C(=O)O)[O-]

> <MMDid>
29554

> <Molecular_Formula>
C6H9N2O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
173.055684

$$$$

  SciTegic01210910592D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  9 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 24  1  1  1
  6 24  1  0
 25  7  1  1
 18 25  1  0
 12 26  1  0
 18 26  1  0
 27  8  1  1
 28  9  1  1
 24 28  1  0
 29 10  1  1
 27 29  1  0
 30 19  1  1
 27 30  1  0
 31 20  1  1
 19 32  1  0
 13 33  1  0
 11 34  1  0
 31 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 21 43  1  0
 38 43  1  0
  4 44  1  0
 14 44  1  0
 25 44  1  0
 30 44  1  0
 45  5  1  1
 28 45  1  0
 29 45  1  0
 32 45  1  0
 39 46  1  0
 16 47  1  0
 33 47  2  0
 15 48  1  0
 41 48  2  0
 22 49  2  0
 39 49  1  0
 22 50  1  0
 40 50  2  0
 23 51  2  0
 35 51  1  0
 23 52  1  0
 40 52  1  0
 42 52  1  1
 26 53  1  1
 32 54  1  1
 33 55  1  0
 34 56  2  0
 36 57  1  1
 38 58  1  0
 41 59  1  0
 20 67  1  0
 21 68  1  0
 31 69  1  0
 42 69  1  0
 37 70  1  1
 60 72  1  0
 61 72  1  0
 62 72  2  0
 70 72  1  0
 63 73  1  0
 64 73  2  0
 67 73  1  0
 71 73  1  0
 65 74  1  0
 66 74  2  0
 68 74  1  0
 71 74  1  0
 17 75  1  0
 34 75  1  0
M  CHG  4  55  -1  59  -1  60  -1  61  -1
M  END
> <Source_Id>
CE1589

> <Synonyms>
deoxycholoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
deoxycholoyl-CoA

> <Canonical_Smiles>
C[C@@H](CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6CC[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](O)[C@@
]45C

> <MMDid>
29555

> <Molecular_Formula>
C45H70N7O19P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1137.363814

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  2  1  1
  4  7  1  0
  5  8  1  0
  6  9  1  0
  5 10  1  1
  6 11  1  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
CE1661

> <Synonyms>
gama-L-glutamyl-L-alpha-aminobutyrate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gama-L-glutamyl-L-alpha-aminobutyrate

> <Canonical_Smiles>
CC[C@@H](N=C([O-])CC[C@@H](N)C(=O)[O-])C(=O)O

> <MMDid>
29556

> <Molecular_Formula>
C9H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
230.089175

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  7  1  0
  8  2  1  1
  9  6  1  1
  3 10  1  0
  4 11  1  0
  5 12  1  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
  7 16  1  1
  5 17  1  0
 13 17  2  0
  8 18  1  0
 10 18  2  0
  9 19  1  0
 11 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 15 27  2  0
 15 28  1  0
  6 29  1  0
M  CHG  4  20  -1  21  -1  23  -1  24  -1
M  END
> <Source_Id>
CE1665

> <Synonyms>
gama-glutamylglutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gama-glutamylglutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CCC(=N[C@H](CS)C(=NCC(=O)[O-])[O-])[O-])C(=O)O)[O-])C(=O)O

> <MMDid>
29557

> <Molecular_Formula>
C15H20N4O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
432.092906

$$$$

  SciTegic01210910592D

 71 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 55 56  1  0
  1 57  1  0
  2 57  1  0
 29 57  2  0
  3 58  1  0
 30 58  1  0
 31 58  2  0
  4 59  1  0
 32 59  1  0
 33 59  2  0
  5 60  1  0
 34 60  1  0
 35 60  2  0
  6 61  1  0
 36 61  1  0
 37 61  2  0
  7 62  1  0
 38 62  1  0
 39 62  2  0
  8 63  1  0
 40 63  1  0
 41 63  2  0
  9 64  1  0
 42 64  1  0
 43 64  2  0
 10 65  1  0
 44 65  1  0
 45 65  2  0
 11 66  1  0
 46 66  1  0
 47 66  2  0
 12 67  1  0
 48 67  1  0
 49 67  2  0
 13 68  1  0
 50 68  1  0
 51 68  2  0
 14 69  1  0
 52 69  1  0
 53 69  2  0
 15 70  1  0
 54 70  1  0
 55 70  2  0
 56 71  1  0
M  END
> <Source_Id>
CE1714

> <Synonyms>
dehydrodolichol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dehydrodolichol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
29558

> <Molecular_Formula>
C70H114O

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
970.886965

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  7 13  1  1
  4 14  1  0
  5 14  1  0
  6 15  1  0
  8 16  2  0
  9 17  1  1
 10 18  1  1
 11 19  1  1
 12 20  2  0
 12 21  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
CE1787

> <Synonyms>
1-deoxy-1-(N6-lysino)-D-fructose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-deoxy-1-(N6-lysino)-D-fructose

> <Canonical_Smiles>
[NH3+][C@H](CCCCNCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
29559

> <Molecular_Formula>
C12H25N2O7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
309.166727

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 17  1  0
 16 18  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 21  3  1  1
 12 21  1  0
 13 21  1  0
 22  4  1  1
 14 22  1  0
 15 22  1  0
  5 23  1  0
  6 24  1  0
 23 24  2  0
 16 25  1  0
 19 25  1  0
 19 26  2  0
 23 26  1  0
 24 27  1  0
 25 27  2  0
  7 28  1  0
 17 28  1  0
 18 28  1  0
 26 29  1  0
 27 30  1  0
 28 30  1  0
M  END
> <Source_Id>
CE1924

> <Synonyms>
(+)-gama-tocopherol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(+)-gama-tocopherol

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

> <MMDid>
29560

> <Molecular_Formula>
C28H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.36543

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2 10  1  0
  9 10  1  0
  3 11  1  0
  5 12  1  0
 11 12  2  0
  6 13  1  0
  9 14  2  0
 11 14  1  0
 10 15  2  0
 12 15  1  0
  4 16  1  0
  7 16  1  0
  8 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
CE1925

> <Synonyms>
3'-carboxy-alpha-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3'-carboxy-alpha-chromanol

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)[O-])CCc2c(C)c1O

> <MMDid>
29561

> <Molecular_Formula>
C16H21O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
277.143436

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  2 10  1  0
  9 10  2  0
  4 11  1  0
  8 11  1  0
  8 12  2  0
  9 12  1  0
  5 13  1  0
 10 14  1  0
 11 14  2  0
  3 15  1  0
  6 15  1  0
  7 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
CE1926

> <Synonyms>
gama-carboxyethyl-hydroxychroman

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gama-carboxyethyl-hydroxychroman

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O)CCc2cc1[O-]

> <MMDid>
29562

> <Molecular_Formula>
C15H19O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
263.127786

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 17  1  0
 16 18  1  0
  1 20  1  0
  2 20  1  0
 11 20  2  0
  3 21  1  0
 12 21  1  0
 13 21  2  0
  4 22  1  0
 14 22  1  0
 15 22  2  0
  5 23  1  0
  6 24  1  0
 23 24  2  0
 16 25  1  0
 19 25  1  0
 19 26  2  0
 23 26  1  0
 24 27  1  0
 25 27  2  0
  7 28  1  0
 17 28  1  0
 18 28  1  0
 26 29  1  0
 27 30  1  0
 28 30  1  0
M  END
> <Source_Id>
CE1928

> <Synonyms>
gama-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gama-tocotrienol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)C)C)C

> <MMDid>
29563

> <Molecular_Formula>
C28H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.31848

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  9 13  1  0
 10 14  2  0
M  CHG  3  11   1  12   1  13   1
M  END
> <Source_Id>
CE1935

> <Synonyms>
spermine monoaldehyde

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermine monoaldehyde

> <Canonical_Smiles>
[NH3+]CCC[NH2+]CCCC[NH2+]CCC=O

> <MMDid>
29564

> <Molecular_Formula>
C10H26N3O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
204.209234

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
M  CHG  2  11   1  12   1
M  END
> <Source_Id>
CE1936

> <Synonyms>
spermine dialdehyde

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermine dialdehyde

> <Canonical_Smiles>
O=CCC[NH2+]CCCC[NH2+]CCC=O

> <MMDid>
29565

> <Molecular_Formula>
C10H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
202.169226

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
M  END
> <Source_Id>
CE1938

> <Synonyms>
spermic acid 2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermic acid 2

> <Canonical_Smiles>
OC(=O)CCNCCCCNCCC(=O)O

> <MMDid>
29566

> <Molecular_Formula>
C10H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.142308

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
M  CHG  2   8   1   9   1
M  END
> <Source_Id>
CE1939

> <Synonyms>
spermidine monoaldehyde 1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermidine monoaldehyde 1

> <Canonical_Smiles>
[NH3+]CCCC[NH2+]CCC=O

> <MMDid>
29567

> <Molecular_Formula>
C7H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
146.143011

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
M  CHG  2   8   1   9   1
M  END
> <Source_Id>
CE1940

> <Synonyms>
spermidine monoaldehyde 2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermidine monoaldehyde 2

> <Canonical_Smiles>
[NH3+]CCC[NH2+]CCCC=O

> <MMDid>
29568

> <Molecular_Formula>
C7H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
146.143011

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
CE1942

> <Synonyms>
spermidic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermidic acid

> <Canonical_Smiles>
OC(=O)CCNCCCC(=O)[O-]

> <MMDid>
29569

> <Molecular_Formula>
C7H12NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
174.076085

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
M  CHG  1   8   1
M  END
> <Source_Id>
CE1943

> <Synonyms>
spermidine dialdehyde

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
spermidine dialdehyde

> <Canonical_Smiles>
O=CCCC[NH2+]CCC=O

> <MMDid>
29570

> <Molecular_Formula>
C7H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
144.103003

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  5  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
CE1944

> <Synonyms>
1-pyrroline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-pyrroline

> <Canonical_Smiles>
C1CC=[NH+]C1

> <MMDid>
29571

> <Molecular_Formula>
C4H8N

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
70.066223

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
M  CHG  1   2  -1
M  RAD  1   1   1
M  END
> <Source_Id>
CE1950

> <Synonyms>
cyanosulfurous acid anion

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cyanosulfurous acid anion

> <Canonical_Smiles>
OS(=O)[C]=[N-]

> <MMDid>
29572

> <Molecular_Formula>
CHNO2S

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
90.972251

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  6 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  1  0
  9 14  1  0
  3 15  1  0
  5 16  1  1
  7 17  1  0
  9 18  1  4
M  CHG  2  10   1  11   1
M  END
> <Source_Id>
CE1951

> <Synonyms>
tetrahydrobiopterin-4a-carbinolamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetrahydrobiopterin-4a-carbinolamine

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)[C@H]1C[NH+]=C2NC(=[NH2+])N=C(O)C2(O)N1

> <MMDid>
29573

> <Molecular_Formula>
C9H17N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
259.129153

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  2  3  0
  1  4  1  0
  3  4  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
CE2011

> <Synonyms>
hypothiocyanite

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
hypothiocyanite

> <Canonical_Smiles>
[O-]SC#N

> <MMDid>
29574

> <Molecular_Formula>
CNOS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
73.969511

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE2020

> <Synonyms>
N-arachidonoylglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-arachidonoylglycine

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=NCC(=O)O)[O-]

> <MMDid>
29575

> <Molecular_Formula>
C22H34NO3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
360.25332

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
CE2026

> <Synonyms>
3-methylcrotonoylglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-methylcrotonoylglycine

> <Canonical_Smiles>
CC(=CC(=NCC(=O)O)[O-])C

> <MMDid>
29576

> <Molecular_Formula>
C7H10NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
156.06552

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
  3 26  1  0
 12 26  1  0
 13 26  1  0
  4 27  1  0
 14 27  1  0
 15 27  1  0
  5 28  1  0
 16 28  2  0
 29 21  1  1
 17 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 28 39  1  0
  6 40  1  0
  7 40  1  0
 22 40  1  0
 34 40  1  0
 35 41  1  0
 19 42  1  0
 30 42  2  0
 18 43  1  0
 37 43  2  0
 23 44  2  0
 35 44  1  0
 23 45  1  0
 36 45  2  0
 24 46  2  0
 31 46  1  0
 24 47  1  0
 36 47  1  0
 38 47  1  1
 30 48  1  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 39 52  2  0
 21 60  1  0
 22 61  1  0
 29 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 20 68  1  0
 39 68  1  0
M  CHG  4  48  -1  51  -1  53  -1  54  -1
M  END
> <Source_Id>
CE2038

> <Synonyms>
trans-2,3-dehydropristanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2,3-dehydropristanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29577

> <Molecular_Formula>
C40H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1041.342684

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE2047

> <Synonyms>
9,10-hydroxyoctadec-12(Z)-enoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9,10-hydroxyoctadec-12(Z)-enoate

> <Canonical_Smiles>
CCCCCC=CCC(O)C(O)CCCCCCCC(=O)[O-]

> <MMDid>
29578

> <Molecular_Formula>
C18H33O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.237336

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE2049

> <Synonyms>
12,13-hydroxyoctadec-9(Z)-enoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12,13-hydroxyoctadec-9(Z)-enoate

> <Canonical_Smiles>
CCCCCC(O)C(O)CC=CCCCCCCCC(=O)[O-]

> <MMDid>
29579

> <Molecular_Formula>
C18H33O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.237336

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE2053

> <Synonyms>
20-oxo-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-oxo-leukotriene B4

> <Canonical_Smiles>
O[C@H](CC=CCCCCC=O)C=CC=CC=C[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29580

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  2  24  -1  26  -1
M  END
> <Source_Id>
CE2054

> <Synonyms>
20-carboxy-leukotriene-B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-carboxy-leukotriene-B4

> <Canonical_Smiles>
O[C@H](CCCC(=O)[O-])C=CC=CC=C[C@@H](O)CC=CCCCCC(=O)[O-]

> <MMDid>
29581

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
364.187492

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE2056

> <Synonyms>
20-dihydroxyleukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-dihydroxyleukotriene B4

> <Canonical_Smiles>
OC(O)CCCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29582

> <Molecular_Formula>
C20H31O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.211516

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  7  1  0
  4  8  1  0
  5  8  2  0
  9  4  1  1
  2 10  1  0
  9 11  1  0
  5 12  1  0
  6 12  2  0
  3 13  1  0
  7 13  2  0
  6 14  1  0
  8 14  1  0
  9 15  1  0
 10 15  2  0
  7 16  1  0
 10 17  1  0
 11 18  2  0
 11 19  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
CE2065

> <Synonyms>
acetylcarnosine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
acetylcarnosine

> <Canonical_Smiles>
CC(=NCCC(=N[C@H](Cc1cnc[nH]1)C(=O)O)O)[O-]

> <MMDid>
29583

> <Molecular_Formula>
C11H15N4O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
267.108782

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE2084

> <Synonyms>
5-oxo-(6E,8Z,11Z,14Z)-eicosatetraenoic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-oxo-(6E,8Z,11Z,14Z)-eicosatetraenoic acid

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)[O-]

> <MMDid>
29584

> <Molecular_Formula>
C20H29O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
317.211121

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  3  7  2  0
  8  4  1  1
  2  9  1  0
  7  9  1  0
  2 10  1  0
  8 11  1  0
  3 12  1  0
  5 12  2  0
  5 13  1  0
  7 13  1  0
  6 14  2  0
  8 14  1  0
  6 15  1  0
 10 16  2  0
 10 17  1  0
 11 18  2  0
 11 19  1  0
  4 20  1  0
  9 20  1  0
M  CHG  3  15  -1  17  -1  19  -1
M  END
> <Source_Id>
CE2088

> <Synonyms>
N-acetyl-S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine

> <Canonical_Smiles>
CC(=N[C@H](CSC(CC(=O)[O-])c1cnc[nH]1)C(=O)[O-])[O-]

> <MMDid>
29585

> <Molecular_Formula>
C11H12N3O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
298.048121

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  2  6  2  0
  1  7  1  0
  6  7  1  0
  1  8  1  0
  5  9  1  0
  5 10  1  1
  2 11  1  0
  4 11  2  0
  4 12  1  0
  6 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
  3 17  1  0
  7 17  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
CE2089

> <Synonyms>
S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine

> <Canonical_Smiles>
N[C@H](CSC(CC(=O)[O-])c1cnc[nH]1)C(=O)O

> <MMDid>
29586

> <Molecular_Formula>
C9H12N3O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
258.054304

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  7  1  0
  4  8  1  0
  6  8  1  0
  3  9  2  0
 10  5  1  1
  6 11  2  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  7 15  1  0
 14 16  1  0
  7 17  1  1
 11 18  1  0
  5 19  1  0
  8 20  2  0
 12 21  1  1
 13 22  1  1
 14 23  1  1
 15 24  2  0
 15 25  1  0
  9 26  1  0
 16 26  1  1
 10 27  1  0
 16 27  1  0
M  END
> <Source_Id>
CE2095

> <Synonyms>
3-hydroxykynurenine-O-beta-D-glucoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-hydroxykynurenine-O-beta-D-glucoside

> <Canonical_Smiles>
N[C@H](CC(=O)c1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1N)C(=O)O

> <MMDid>
29587

> <Molecular_Formula>
C16H22N2O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.132533

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  4  9  1  0
  8 10  1  0
  5 11  1  0
  8 11  1  0
  6 12  1  0
  7 13  1  0
 12 14  1  0
 12 15  1  1
  9 16  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 10 20  1  0
 11 21  1  0
 20 21  1  0
M  CHG  1  15   1
M  END
> <Source_Id>
CE2102

> <Synonyms>
lipoyllysine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
lipoyllysine

> <Canonical_Smiles>
[NH3+][C@H](CCCCN=C(O)CCCCC1CCSS1)C(=O)O

> <MMDid>
29588

> <Molecular_Formula>
C14H27N2O3S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
335.146859

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  3  9  1  0
  7  9  2  0
  5 10  2  0
  9 10  1  0
  6 11  2  0
 10 11  1  0
  5 12  1  0
  6 13  1  0
 12 13  2  0
  4 14  1  0
  8 14  2  0
  7 15  1  0
 11 15  1  0
  8 16  1  0
  2 20  1  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 18 22  2  0
 19 22  2  0
 21 22  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
CE2120

> <Synonyms>
6-hydroxymelatonin sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6-hydroxymelatonin sulfate

> <Canonical_Smiles>
COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1OS(=O)(=O)O

> <MMDid>
29589

> <Molecular_Formula>
C13H15N2O6S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
327.064535

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  8  2  0
  4  9  2  0
  8  9  1  0
  5 10  2  0
  9 10  1  0
  6 11  1  0
  7 12  1  0
 10 12  1  0
 11 13  2  0
  1 14  1  0
 11 14  1  0
M  END
> <Source_Id>
CE2122

> <Synonyms>
methyl indole-3-acetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
methyl indole-3-acetate

> <Canonical_Smiles>
COC(=O)Cc1c[nH]c2ccccc12

> <MMDid>
29590

> <Molecular_Formula>
C11H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.078979

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2163

> <Synonyms>
13-hydroxy-(9Z,11E)-octadecadienoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13-hydroxy-(9Z,11E)-octadecadienoate

> <Canonical_Smiles>
CCCCCC(O)C=CC=CCCCCCCCC(=O)[O-]

> <MMDid>
29591

> <Molecular_Formula>
C18H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
295.226771

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  1  0
  5  9  1  0
  8  9  2  0
  7 10  1  0
  7 11  1  1
  8 12  1  0
 10 13  2  0
 10 14  1  0
  1 15  1  0
  9 15  1  0
M  END
> <Source_Id>
CE2176

> <Synonyms>
3-O-methyldopa

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-O-methyldopa

> <Canonical_Smiles>
COc1cc(C[C@@H](N)C(=O)O)ccc1O

> <MMDid>
29592

> <Molecular_Formula>
C10H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.084459

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 20  1  1
 17 21  1  0
M  END
> <Source_Id>
CE2179

> <Synonyms>
4-hydroxy-17beta-estradiol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxy-17beta-estradiol

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c(O)c(O)ccc34)[C@H]1CC[C@@H]2O

> <MMDid>
29593

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
M  END
> <Source_Id>
CE2180

> <Synonyms>
4-hydroxyestrone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxyestrone

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O

> <MMDid>
29594

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  2  0
 12  7  1  1
 13  4  1  1
 12 13  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
 15  5  1  1
 13 15  1  0
 10 16  1  0
  9 17  1  0
 16 17  2  0
  6 18  1  0
 19  1  1  1
  8 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 18 21  1  1
  2 22  1  0
 17 22  1  0
M  END
> <Source_Id>
CE2183

> <Synonyms>
2-hydroxy-3-methoxy-17beta-estradiol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxy-3-methoxy-17beta-estradiol

> <Canonical_Smiles>
COc1cc2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H](O)CC[C@H]34)c2cc1O

> <MMDid>
29595

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  2  0
 12  7  1  1
 13  4  1  1
 12 13  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
 15  5  1  1
 13 15  1  0
 10 16  1  0
  9 17  1  0
 16 17  2  0
  6 18  1  0
 19  1  1  1
  8 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 18 21  2  0
  2 22  1  0
 17 22  1  0
M  END
> <Source_Id>
CE2184

> <Synonyms>
2-hydroxy-3-methoxyestrone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxy-3-methoxyestrone

> <Canonical_Smiles>
COc1cc2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CCC4=O)c2cc1O

> <MMDid>
29596

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  9 10  1  0
  5 11  1  0
 12  9  1  1
 11 12  1  0
 13  3  1  1
 12 13  1  0
  4 14  1  0
 11 14  2  0
 15  6  1  1
 13 15  1  0
  7 16  1  0
  8 17  1  0
 14 18  1  0
 16 18  2  0
 19  1  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 16 20  1  0
 17 21  1  1
  2 22  1  0
 18 22  1  0
M  END
> <Source_Id>
CE2186

> <Synonyms>
4-methoxy-17beta-estradiol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-methoxy-17beta-estradiol

> <Canonical_Smiles>
COc1c(O)ccc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@@H]4[C@H]3CCc12

> <MMDid>
29597

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  9 10  1  0
  5 11  1  0
 12  9  1  1
 11 12  1  0
 13  3  1  1
 12 13  1  0
  4 14  1  0
 11 14  2  0
 15  6  1  1
 13 15  1  0
  7 16  1  0
  8 17  1  0
 14 18  1  0
 16 18  2  0
 19  1  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 16 20  1  0
 17 21  2  0
  2 22  1  0
 18 22  1  0
M  END
> <Source_Id>
CE2189

> <Synonyms>
4-methoxyestrone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-methoxyestrone

> <Canonical_Smiles>
COc1c(O)ccc2[C@H]3CC[C@]4(C)[C@@H](CCC4=O)[C@@H]3CCc12

> <MMDid>
29598

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  1  1  1
  3  8  1  0
  7  8  1  0
  5  9  1  0
  8  9  2  0
  4 10  1  0
  9 11  1  0
 10 11  2  0
  2 12  1  0
  6 12  1  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
CE2196

> <Synonyms>
(R)-1,2-dimethyl-5,6-dihydroxy-tetrahydroisoquinoline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-1,2-dimethyl-5,6-dihydroxy-tetrahydroisoquinoline

> <Canonical_Smiles>
C[C@H]1[NH+](C)CCc2c(O)c(O)ccc12

> <MMDid>
29599

> <Molecular_Formula>
C11H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
194.118653

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  1  1
M  END
> <Source_Id>
CE2211

> <Synonyms>
allopregnanolone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
allopregnanolone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C

> <MMDid>
29600

> <Molecular_Formula>
C21H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.25588

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE2242

> <Synonyms>
trans-docos-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-docos-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29601

> <Molecular_Formula>
C43H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1083.389634

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE2243

> <Synonyms>
trans-eicos-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-eicos-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29602

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1055.358334

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <Source_Id>
CE2244

> <Synonyms>
trans-octadec-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-octadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29603

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1027.327034

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE2245

> <Synonyms>
trans-tetracos-2-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-tetracos-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29604

> <Molecular_Formula>
C45H76N7O17P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1111.420934

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE2246

> <Synonyms>
3-hydroxydocosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-hydroxydocosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29605

> <Molecular_Formula>
C43H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1101.400199

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE2247

> <Synonyms>
3-hydroxyeicosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-hydroxyeicosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29606

> <Molecular_Formula>
C41H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1073.368899

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE2248

> <Synonyms>
3-hydroxyoctadecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-hydroxyoctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29607

> <Molecular_Formula>
C39H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1045.337599

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE2249

> <Synonyms>
3-hydroxytetracosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-hydroxytetracosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29608

> <Molecular_Formula>
C45H78N7O18P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1129.431499

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE2250

> <Synonyms>
3-oxodocosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxodocosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29609

> <Molecular_Formula>
C43H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1099.384549

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE2251

> <Synonyms>
3-oxoeicosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxoeicosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29610

> <Molecular_Formula>
C41H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1071.353249

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE2252

> <Synonyms>
3-oxooctadecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxooctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29611

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1043.321949

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE2253

> <Synonyms>
3-oxotetracosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxotetracosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29612

> <Molecular_Formula>
C45H76N7O18P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1127.415849

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE2254

> <Synonyms>
docosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
docosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29613

> <Molecular_Formula>
C43H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1085.405284

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE2257

> <Synonyms>
tetracosanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29614

> <Molecular_Formula>
C45H78N7O17P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1113.436584

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  1
 21 24  1  0
 16 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  1  1
 20 29  1  1
 21 30  1  1
 23 31  2  0
 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  CHG  2  27  -1  32  -1
M  END
> <Source_Id>
CE2303

> <Synonyms>
9-hydroxy-10-O-D-glucuronoside-12Z-octadecenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9-hydroxy-10-O-D-glucuronoside-12Z-octadecenoate

> <Canonical_Smiles>
CCCCCC=CCC(OC1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(=O)[O-])C(O)CCCCCCCC(=O)[O-]

> <MMDid>
29615

> <Molecular_Formula>
C24H40O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
488.261052

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  1
 21 24  1  0
 16 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  1  1
 20 29  1  1
 21 30  1  1
 23 31  2  0
 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  CHG  2  27  -1  32  -1
M  END
> <Source_Id>
CE2304

> <Synonyms>
10-hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10-hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide

> <Canonical_Smiles>
CCCCCC=CCC(O)C(CCCCCCCC(=O)[O-])OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]

> <MMDid>
29616

> <Molecular_Formula>
C24H40O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
488.261052

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  1
 21 24  1  0
 16 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  1  1
 20 29  1  1
 21 30  1  1
 23 31  2  0
 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  CHG  2  27  -1  32  -1
M  END
> <Source_Id>
CE2305

> <Synonyms>
12-hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate

> <Canonical_Smiles>
CCCCCC(O)C(CC=CCCCCCCCC(=O)[O-])OC1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]

> <MMDid>
29617

> <Molecular_Formula>
C24H40O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
488.261052

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  1
 21 24  1  0
 16 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  1  1
 20 29  1  1
 21 30  1  1
 23 31  2  0
 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  CHG  2  27  -1  32  -1
M  END
> <Source_Id>
CE2306

> <Synonyms>
12-O-D-glucuronoside-13-hydroxyoctadec-9Z-enoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-O-D-glucuronoside-13-hydroxyoctadec-9Z-enoate

> <Canonical_Smiles>
CCCCCC(OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-])C(O)CC=CCCCCCCCC(=O)[O-]

> <MMDid>
29618

> <Molecular_Formula>
C24H40O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
488.261052

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
  9 19  1  0
 20  3  1  1
 10 20  1  0
 11 21  1  0
 22 12  1  1
 20 22  1  0
 13 23  2  0
 21 23  1  0
 15 24  1  0
 21 24  2  0
 25 14  1  1
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
 28  6  1  1
 17 28  1  0
 22 28  1  0
 23 28  1  0
 29  7  1  1
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  1  1
M  END
> <Source_Id>
CE2313

> <Synonyms>
4,4-dimethylcholesta-8(9),14-dien-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4,4-dimethylcholesta-8(9),14-dien-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]12C)[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
29619

> <Molecular_Formula>
C29H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.370515

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
  9 19  1  0
 20  3  1  1
 10 20  1  0
 11 21  1  0
 22 12  1  1
 20 22  1  0
 23 13  1  1
 21 23  1  0
 15 24  1  0
 21 24  2  0
 25 14  1  1
 16 26  1  0
  4 27  1  0
  5 27  1  0
 25 27  1  0
 26 27  1  0
 28  6  1  1
 17 28  1  0
 22 28  1  0
 23 28  1  0
 29  7  1  1
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  1  1
M  END
> <Source_Id>
CE2314

> <Synonyms>
4,4-dimethylcholesta-8(9)-en-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4,4-dimethylcholesta-8(9)-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@@]12C)[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC3

> <MMDid>
29620

> <Molecular_Formula>
C29H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.386165

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 20  9  1  1
 17 20  1  0
 13 21  1  0
 17 21  1  0
 10 22  1  0
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 14 25  1  0
 22 25  2  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 28  1  1
M  END
> <Source_Id>
CE2315

> <Synonyms>
cholesta-8(9)-en-3beta-ol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cholesta-8(9)-en-3beta-ol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]12C)[C@]4(C)CC[C@H](O)C[C@H]4CC3

> <MMDid>
29621

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 15  1  0
  2 15  1  0
  9 15  1  0
 16  3  1  1
 10 16  1  0
 11 16  1  0
 17  4  1  1
 12 17  1  0
 13 17  1  0
 18  5  1  1
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2416

> <Synonyms>
(2R,6S,10S)-pristanate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(2R,6S,10S)-pristanate

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)[O-]

> <MMDid>
29622

> <Molecular_Formula>
C19H37O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
297.278806

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
CE2417

> <Synonyms>
3(S)-hydroxy-5Z,8Z-tetradecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-5Z,8Z-tetradecadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29623

> <Molecular_Formula>
C35H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
985.243699

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <Source_Id>
CE2418

> <Synonyms>
(3S)-3-hydroxy-cis,cis-palmito-7,10-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3S)-3-hydroxy-cis,cis-palmito-7,10-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29624

> <Molecular_Formula>
C37H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1013.274999

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  CHG  4  42  -1  46  -1  47  -1  48  -1
M  END
> <Source_Id>
CE2420

> <Synonyms>
(3S)-3-hydroxydodec-cis-6-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3S)-3-hydroxydodec-cis-6-enoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29625

> <Molecular_Formula>
C33H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
959.228049

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE2421

> <Synonyms>
(3S)-3-hydroxylinoleoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3S)-3-hydroxylinoleoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29626

> <Molecular_Formula>
C39H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1041.306299

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <Source_Id>
CE2422

> <Synonyms>
3-oxo-cis,cis-7,10-hexadecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-cis,cis-7,10-hexadecadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29627

> <Molecular_Formula>
C37H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1011.259349

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
CE2424

> <Synonyms>
3-oxo-cis,cis-5,8-tetradecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-cis,cis-5,8-tetradecadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29628

> <Molecular_Formula>
C35H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
983.228049

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <Source_Id>
CE2431

> <Synonyms>
cis-deca-4-enoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-deca-4-enoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29629

> <Molecular_Formula>
C31H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
915.201834

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE2432

> <Synonyms>
trans-2-cis,cis-5,8-tetradecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-cis,cis-5,8-tetradecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29630

> <Molecular_Formula>
C35H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
967.233134

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE2433

> <Synonyms>
trans,cis,cis-2,7,10-hexadecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis,cis-2,7,10-hexadecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29631

> <Molecular_Formula>
C37H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
995.264434

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <Source_Id>
CE2434

> <Synonyms>
trans,cis,cis-2,9,12-octadecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis,cis-2,9,12-octadecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29632

> <Molecular_Formula>
C39H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1023.295734

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <Source_Id>
CE2435

> <Synonyms>
trans,cis-deca-2,4-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-deca-2,4-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29633

> <Molecular_Formula>
C31H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
913.186184

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <Source_Id>
CE2437

> <Synonyms>
2E,6Z,9Z,12Z-octadecatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2E,6Z,9Z,12Z-octadecatetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29634

> <Molecular_Formula>
C39H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1021.280084

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE2438

> <Synonyms>
3(S)-hydroxy-6Z,9Z,12Z-octadecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-6Z,9Z,12Z-octadecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29635

> <Molecular_Formula>
C39H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1039.290649

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE2439

> <Synonyms>
3-oxo-6Z,9Z,12Z-octadecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-6Z,9Z,12Z-octadecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29636

> <Molecular_Formula>
C39H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1037.274999

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE2440

> <Synonyms>
4Z,7Z,10Z-hexadecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4Z,7Z,10Z-hexadecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29637

> <Molecular_Formula>
C37H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
995.264434

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE2441

> <Synonyms>
2E,4Z,7Z,10Z-hexadecatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2E,4Z,7Z,10Z-hexadecatetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29638

> <Molecular_Formula>
C37H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
993.248784

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE2442

> <Synonyms>
3Z,7Z,10Z-hexadecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3Z,7Z,10Z-hexadecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCC=CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29639

> <Molecular_Formula>
C37H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
995.264434

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE2446

> <Synonyms>
6E-12-epi-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6E-12-epi-leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29640

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE2449

> <Synonyms>
11,12-dihydroxy-5(E),7(E),9(E),14(Z)-eicosatetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11,12-dihydroxy-5(E),7(E),9(E),14(Z)-eicosatetraenoate

> <Canonical_Smiles>
CCCCCC=CCC(O)C(O)C=CC=CC=CCCCC(=O)[O-]

> <MMDid>
29641

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE2516

> <Synonyms>
(8Z,11Z,14Z)-eicosatrienoic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(8Z,11Z,14Z)-eicosatrienoic acid

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)[O-]

> <MMDid>
29642

> <Molecular_Formula>
C20H33O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
305.247506

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2539

> <Synonyms>
9-hydroxyoctadecadienoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9-hydroxyoctadecadienoate

> <Canonical_Smiles>
CCCCCC=CC=CC(O)CCCCCCCC(=O)[O-]

> <MMDid>
29643

> <Molecular_Formula>
C18H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
295.226771

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE2540

> <Synonyms>
timnodonate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
timnodonate

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29644

> <Molecular_Formula>
C20H29O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
301.216206

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE2547
M_lgnc_c
M_lgnc_e

> <Synonyms>
lignocerate
lignoceric acid
lignoceric acid

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
lignocerate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
29645

> <Molecular_Formula>
C24H47O2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.357056

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE2565

> <Synonyms>
15(R)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15(R)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate

> <Canonical_Smiles>
CCCCC[C@@H](O)C=CC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
29646

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 18 14  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE2566

> <Synonyms>
5(S),6(S)-epoxy-15(R)-hydroxyeicosatetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5(S),6(S)-epoxy-15(R)-hydroxyeicosatetraenoate

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC(=O)[O-]

> <MMDid>
29647

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE2567

> <Synonyms>
5(S),6(S)-epoxy-15(S)-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid anion

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5(S),6(S)-epoxy-15(S)-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid anion

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/C1O[C@@H]1CCCC(=O)[O-]

> <MMDid>
29648

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE2568

> <Synonyms>
15-epi-lipoxin A4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-epi-lipoxin A4

> <Canonical_Smiles>
CCCCC[C@@H](O)C=CC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)[O-]

> <MMDid>
29649

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  9 12  2  0
 11 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE2569

> <Synonyms>
15-epi-lipoxin B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-epi-lipoxin B4

> <Canonical_Smiles>
CCCCC[C@@H](O)[C@H](O)C=CC=CC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29650

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE2591

> <Synonyms>
trans,cis-hexadeca-2,9-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-hexadeca-2,9-dienoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29651

> <Molecular_Formula>
C37H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
997.280084

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <Source_Id>
CE2592

> <Synonyms>
(S)-3-hydroxypalmitoleoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-hydroxypalmitoleoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29652

> <Molecular_Formula>
C37H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1015.290649

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE2594

> <Synonyms>
trans,cis-myristo-2,7-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-myristo-2,7-dienoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29653

> <Molecular_Formula>
C35H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
969.248784

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  4  41  -1  45  -1  46  -1  47  -1
M  END
> <Source_Id>
CE2596

> <Synonyms>
trans,cis-dodeca-2,5-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-dodeca-2,5-dienoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29654

> <Molecular_Formula>
C33H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
941.217484

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  CHG  4  42  -1  46  -1  47  -1  48  -1
M  END
> <Source_Id>
CE2597

> <Synonyms>
3(S)-3-hydroxydodecen-(5Z)-oyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-3-hydroxydodecen-(5Z)-oyl-CoA

> <Canonical_Smiles>
CCCCCCC=CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29655

> <Molecular_Formula>
C33H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
959.228049

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  5 12  2  0
  7 12  1  0
  6 13  2  0
  9 13  1  0
 10 14  1  0
 11 14  2  0
 11 15  1  0
  2 16  1  0
  8 16  1  0
 11 16  1  0
 15 17  1  0
M  END
> <Source_Id>
CE2615

> <Synonyms>
2-hydroxyamino-3,8-dimethylimidazo[4,5-f]quinoxaline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxyamino-3,8-dimethylimidazo[4,5-f]quinoxaline

> <Canonical_Smiles>
Cc1cnc2ccc3c(nc(NO)n3C)c2n1

> <MMDid>
29656

> <Molecular_Formula>
C11H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.09636

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  1
  5 18  2  0
  7 18  1  0
  6 19  2  0
  9 19  1  0
 10 20  1  0
 17 20  2  0
  2 21  1  0
  8 21  1  0
 17 21  1  0
 15 22  1  1
 17 22  1  0
 11 23  1  1
 12 24  1  1
 13 25  1  1
 16 26  2  0
 16 27  1  0
 22 28  1  0
 14 29  1  0
 15 29  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
CE2616

> <Synonyms>
2-hydroxyamino-MeIQx-N2-(beta-1-glucosiduronyl)-2-hydroxyamino-3,8-dimethylimidazo[4,5-f]quinoxaline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxyamino-MeIQx-N2-(beta-1-glucosiduronyl)-2-hydroxyamino-3,8-dimethylimidazo[4,5-f]quinoxaline

> <Canonical_Smiles>
Cc1cnc2ccc3c(nc(N(O)[C@H]4O[C@H]([C@@H](O)[C@@H](O)[C@H]4O)C(=O)[O-])n3C)c2n1

> <MMDid>
29657

> <Molecular_Formula>
C17H18N5O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
404.120076

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  2  0
  4 12  1  0
  5 12  2  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  1
  8 17  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
CE2705

> <Synonyms>
quinonoid dihydrobiopterin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
quinonoid dihydrobiopterin

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)C1CN=C2NC(=[NH2+])N=C(O)C2=N1

> <MMDid>
29658

> <Molecular_Formula>
C9H14N5O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
240.110214

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
  6 18  2  0
  7 18  1  0
 14 18  1  0
  8 19  2  0
  9 19  1  0
 13 19  1  0
 10 20  2  0
 11 20  1  0
 13 21  1  0
 22 14  1  1
 23 12  1  1
 15 24  1  0
 16 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 21 29  1  1
 16 30  1  0
 24 30  2  0
 15 31  1  0
 26 31  2  0
 22 32  1  0
 25 32  2  0
 23 33  1  0
 27 33  2  0
 20 34  1  0
 24 35  1  0
 25 36  1  0
 26 37  1  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
M  END
> <Source_Id>
CE2751

> <Synonyms>
dynorphin A (1-5)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin A (1-5)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@H](N)Cc2ccc(O)cc2)C(=O)O

> <MMDid>
29659

> <Molecular_Formula>
C28H37N5O7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.2693

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  4 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 14 20  1  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
 13 23  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE2754

> <Synonyms>
3,3',5' - triiodothyronine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3',5' - triiodothyronine

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
29660

> <Molecular_Formula>
C15H11I3NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
649.781664

$$$$

  SciTegic01210910592D

 56 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  1  1  1
  7  2  1  1
  8  3  1  1
  9  4  1  1
 10  5  1  1
  6 11  1  0
 11 12  1  0
 13 17  1  0
 12 18  1  0
 15 19  1  0
 14 20  1  0
 16 21  1  0
  7 22  1  0
 13 22  1  0
  8 23  1  0
 14 23  1  0
  9 24  1  0
 15 24  1  0
 10 25  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
 11 36  1  1
 12 37  1  1
 13 38  1  1
 14 39  1  1
 15 40  1  1
 16 41  1  1
 17 42  1  1
 18 43  1  1
 19 44  1  1
 20 45  1  1
 21 46  1  1
 26 47  1  0
  7 48  1  0
 26 48  1  0
  6 49  1  0
 27 49  1  0
  9 50  1  0
 28 50  1  0
  8 51  1  0
 29 51  1  0
 10 52  1  0
 30 52  1  0
 22 53  1  1
 28 53  1  1
 23 54  1  1
 27 54  1  1
 24 55  1  1
 30 55  1  1
 25 56  1  1
 29 56  1  1
M  END
> <Source_Id>
CE2835

> <Synonyms>
maltopentaose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
maltopentaose

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)C(O)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@H](O)[C@H](O)[C@
@H]1O

> <MMDid>
29661

> <Molecular_Formula>
C30H52O26

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.27469

$$$$

  SciTegic01210910592D

 78 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  1
 12  5  1  1
 13  6  1  1
 14  7  1  1
  8 15  1  0
 15 16  1  0
 17 23  1  0
 16 24  1  0
 19 25  1  0
 18 26  1  0
 21 27  1  0
 20 28  1  0
 22 29  1  0
  9 30  1  0
 17 30  1  0
 10 31  1  0
 18 31  1  0
 11 32  1  0
 19 32  1  0
 12 33  1  0
 20 33  1  0
 13 34  1  0
 21 34  1  0
 14 35  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
 26 39  1  0
 27 40  1  0
 28 41  1  0
 29 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
 15 50  1  1
 16 51  1  1
 17 52  1  1
 18 53  1  1
 19 54  1  1
 20 55  1  1
 21 56  1  1
 22 57  1  1
 23 58  1  1
 24 59  1  1
 25 60  1  1
 26 61  1  1
 27 62  1  1
 28 63  1  1
 29 64  1  1
 36 65  1  0
  9 66  1  0
 36 66  1  0
  8 67  1  0
 37 67  1  0
 11 68  1  0
 38 68  1  0
 10 69  1  0
 39 69  1  0
 13 70  1  0
 40 70  1  0
 12 71  1  0
 41 71  1  0
 14 72  1  0
 42 72  1  0
 30 73  1  1
 38 73  1  1
 31 74  1  1
 37 74  1  1
 32 75  1  1
 40 75  1  1
 33 76  1  1
 39 76  1  1
 34 77  1  1
 42 77  1  1
 35 78  1  1
 41 78  1  1
M  END
> <Source_Id>
CE2837

> <Synonyms>
maltoheptaose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
maltoheptaose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O[C@@H]5[C@H](O)[C@H](O)[C@H](O[C@@H]6[C@H](O)[C@H](O)[C@H](O[C@@H]7[C@H](O)[C@H](O)C(O)O[C@@H
]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O

> <MMDid>
29662

> <Molecular_Formula>
C42H72O36

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1152.38034

$$$$

  SciTegic01210910592D

100108  0  0  0  0            999 V2000
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 10  1  1  1
 11  2  1  1
 12  3  1  1
 13  4  1  1
 14  5  1  1
 15  6  1  1
 16  7  1  1
 17  8  1  1
 18  9  1  1
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 37 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
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 45100  1  1
 53100  1  1
M  END
> <Source_Id>
CE2838

> <Synonyms>
maltononaose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
maltononaose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O[C@@H]5[C@H](O)[C@H](O)[C@H](O[C@@H]6[C@H](O)[C@H](O)[C@H](O[C@@H]7[C@H](O)[C@H](O)[C@H](O[C@
@H]8[C@H](O)[C@H](O)[C@H](O[C@@H]9[C@H](O)[C@H](O)C(O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O

> <MMDid>
29663

> <Molecular_Formula>
C54H92O46

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
46

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1476.48599

$$$$

  SciTegic01210910592D

111120  0  0  0  0            999 V2000
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 51 92  1  0
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 20101  1  0
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 60111  1  1
M  END
> <Source_Id>
CE2839

> <Synonyms>
maltodecaose

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
maltodecaose

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O[C@@H]5[C@H](O)[C@H](O)[C@H](O[C@@H]6[C@H](O)[C@H](O)[C@H](O[C@@H]7[C@H](O)[C@H](O)[C@H](O[C@
@H]8[C@H](O)[C@H](O)[C@H](O[C@@H]9[C@H](O)[C@H](O)[C@H](O[C@@H]%10[C@H](O)[C@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@
H](O)[C@H]1O

> <MMDid>
29664

> <Molecular_Formula>
C60H102O51

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
51

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1638.538815

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  8 11  1  0
 10 11  1  0
  7 12  1  0
  7 13  1  1
  4 14  1  0
  5 14  1  0
  6 15  1  0
  8 16  2  0
  9 17  1  1
 10 18  1  1
 12 19  2  0
 12 20  1  0
 11 24  1  1
 21 25  1  0
 22 25  1  0
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 24 25  1  0
M  END
> <Source_Id>
CE2846

> <Synonyms>
fructoselysine 3-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
fructoselysine 3-phosphate

> <Canonical_Smiles>
N[C@H](CCCCNCC(=O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
29665

> <Molecular_Formula>
C12H25N2O10P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.124685

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  1
  6 13  2  0
  6 14  1  0
  7 15  1  1
  8 16  1  1
M  END
> <Source_Id>
CE2847

> <Synonyms>
fructoseglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
fructoseglycine

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CNCC(=O)O

> <MMDid>
29666

> <Molecular_Formula>
C8H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.084854

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  4  7  1  0
  6  7  1  0
  3  8  1  0
  3  9  1  1
  2 10  1  0
  4 11  2  0
  5 12  1  1
  6 13  1  1
  8 14  2  0
  8 15  1  0
  7 19  1  1
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
CE2848

> <Synonyms>
fructoseglycine ketone 3-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
fructoseglycine ketone 3-phosphate

> <Canonical_Smiles>
N[C@H](CC(=O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)CO)C(=O)[O-]

> <MMDid>
29667

> <Molecular_Formula>
C8H15NO10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
316.042812

$$$$

  SciTegic01210910592D

 70 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
  2 26  1  0
  3 26  1  0
 21 26  1  0
 27  4  1  1
  5 27  1  0
 11 28  2  0
 12 28  1  0
 23 28  1  0
 15 29  2  0
 16 29  1  0
 22 29  1  0
 17 30  2  0
 18 30  1  0
 22 31  1  0
 32 13  1  1
 33 14  1  1
 34 21  1  1
 35 23  1  1
 24 36  1  0
 25 37  1  0
 27 38  1  0
 31 39  1  0
 32 40  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
 38 44  1  0
 31 47  1  1
 45 48  2  0
 45 49  1  0
 46 50  2  0
 46 51  1  0
 19 52  1  0
 45 52  1  0
 20 53  1  0
 46 53  1  0
 25 54  1  0
 36 54  2  0
 24 55  1  0
 39 55  2  0
 35 56  1  0
 37 56  2  0
 33 57  1  0
 40 57  2  0
 32 58  1  0
 42 58  2  0
 34 59  1  0
 43 59  2  0
 38 60  1  1
 41 60  2  0
 30 61  1  0
 36 62  1  0
 37 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  0
 43 68  1  0
 44 69  2  0
 44 70  1  0
M  CHG  2  47   1  48   1
M  END
> <Source_Id>
CE2858

> <Synonyms>
dynorphin A 1-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin A 1-8

> <Canonical_Smiles>
CC[C@H](C)[C@H](N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=[NH2+])N)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)O

> <MMDid>
29668

> <Molecular_Formula>
C46H74N14O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
14

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
982.572334

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  2  0
  1  8  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
  6 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 11 14  2  0
 12 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  1
 13 19  1  0
 15 20  2  0
 15 21  1  0
  9 22  1  0
 14 22  1  0
M  END
> <Source_Id>
CE2866

> <Synonyms>
3,3'-diiodo-L-thyronine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3'-diiodo-L-thyronine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
29669

> <Molecular_Formula>
C15H13I2NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.893395

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  4 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 15 20  2  0
 15 21  1  0
  8 25  1  0
 13 25  1  0
 14 26  1  0
 22 27  1  0
 23 27  2  0
 24 27  2  0
 26 27  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2868

> <Synonyms>
3,3',5'-triiodo-L-thyronine 4'-O-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3',5'-triiodo-L-thyronine 4'-O-sulfate

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29670

> <Molecular_Formula>
C15H11I3NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
729.73848

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 15 20  2  0
 15 21  1  0
  8 25  1  0
 14 25  1  0
 13 26  1  0
 22 27  1  0
 23 27  2  0
 24 27  2  0
 26 27  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2869

> <Synonyms>
3,5,3'-triiodo-L-thyronine 4'-O-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3'-triiodo-L-thyronine 4'-O-sulfate

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29671

> <Molecular_Formula>
C15H11I3NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
729.73848

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  8  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7  9  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 11 14  2  0
 12 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  1
 15 19  2  0
 15 20  1  0
  9 24  1  0
 13 24  1  0
 14 25  1  0
 21 26  1  0
 22 26  2  0
 23 26  2  0
 25 26  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE2870

> <Synonyms>
3,3'-diiodo-L-thyronine 4'-O-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3'-diiodo-L-thyronine 4'-O-sulfate

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29672

> <Molecular_Formula>
C15H12I2NO7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
603.841837

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  1  8  1  0
  2  9  2  0
  4 10  1  0
  5 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 15 21  2  0
 15 22  1  0
  7 26  1  0
 13 26  1  0
 14 27  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
 27 28  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE2871

> <Synonyms>
L-Thyroxine sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-Thyroxine sulfate

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29673

> <Molecular_Formula>
C15H10I4NO7S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
855.635123

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  1
 14 19  1  0
 15 20  2  0
 15 21  1  0
  9 22  1  0
 10 22  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE2872

> <Synonyms>
3',5'-diiodo-L-thyronine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3',5'-diiodo-L-thyronine

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)cc1)C(=O)O

> <MMDid>
29674

> <Molecular_Formula>
C15H12I2NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
523.885021

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  1
 15 19  2  0
 15 20  1  0
  9 24  1  0
 10 24  1  0
 14 25  1  0
 21 26  1  0
 22 26  2  0
 23 26  2  0
 25 26  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE2873

> <Synonyms>
3',5'-diiodo-L-thyronine 4'-O-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3',5'-diiodo-L-thyronine 4'-O-sulfate

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)cc1)C(=O)[O-]

> <MMDid>
29675

> <Molecular_Formula>
C15H12I2NO7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
603.841837

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1  9  2  0
  2  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
  6 14  1  0
 12 14  2  0
 13 15  1  0
 12 16  1  0
 13 17  1  1
 14 18  1  0
 15 19  2  0
 15 20  1  0
 10 21  1  0
 11 21  1  0
M  END
> <Source_Id>
CE2874

> <Synonyms>
3'-monoiodo-L-thyronine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3'-monoiodo-L-thyronine

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(O)c(I)c2)cc1)C(=O)O

> <MMDid>
29676

> <Molecular_Formula>
C15H14INO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.996752

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1  9  2  0
  2  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
  6 14  1  0
 12 14  2  0
 13 15  1  0
 12 16  1  0
 13 17  1  1
 15 18  2  0
 15 19  1  0
 10 23  1  0
 11 23  1  0
 14 24  1  0
 20 25  1  0
 21 25  2  0
 22 25  2  0
 24 25  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE2875

> <Synonyms>
3'-monoiodo-L-thyronine 4'-O-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3'-monoiodo-L-thyronine 4'-O-sulfate

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(OS(=O)(=O)O)c(I)c2)cc1)C(=O)[O-]

> <MMDid>
29677

> <Molecular_Formula>
C15H13INO7S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
477.945194

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 11 17  2  0
 12 17  1  0
 15 18  1  0
 13 19  1  0
 18 20  1  1
 16 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  1
 14 25  1  1
 15 26  1  1
 16 27  1  1
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
  9 32  1  0
 10 32  1  0
 17 33  1  0
 21 33  1  0
 18 34  1  0
 21 34  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
CE2876

> <Synonyms>
3',5'-diiodo-L-thyronine-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3',5'-diiodo-L-thyronine-beta-D-glucuronoside

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)cc1)C(=O)[O-]

> <MMDid>
29678

> <Molecular_Formula>
C21H20I2NO10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
699.917111

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  1  8  1  0
  2  9  2  0
  4 10  1  0
  5 11  2  0
  3 12  1  0
 13 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 14 18  1  0
 12 19  1  0
 18 20  1  1
 15 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  1
 13 27  1  1
 14 28  1  1
 15 29  1  1
 19 30  2  0
 19 31  1  0
 20 32  2  0
 20 33  1  0
  7 34  1  0
 16 34  1  0
 17 35  1  0
 21 35  1  0
 18 36  1  0
 21 36  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
CE2877

> <Synonyms>
3,5,3',5'-tetraiodo-L-thyronine-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3',5'-tetraiodo-L-thyronine-beta-D-glucuronoside

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2cc(I)c(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29679

> <Molecular_Formula>
C21H18I4NO10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
951.710397

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  4 12  1  0
  2 13  1  0
  9 13  2  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 12 19  1  0
 18 20  1  1
 16 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  1
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
  8 33  1  0
 13 33  1  0
 17 34  1  0
 21 34  1  0
 18 35  1  0
 21 35  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
CE2878

> <Synonyms>
3,3',5'-triiodo-L-thyronine-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3',5'-triiodo-L-thyronine-beta-D-glucuronoside

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29680

> <Molecular_Formula>
C21H19I3NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
825.813754

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 12 19  1  0
 18 20  1  1
 16 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  1
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
  8 33  1  0
 17 33  1  0
 13 34  1  0
 21 34  1  0
 18 35  1  0
 21 35  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
CE2879

> <Synonyms>
3,5,3'-triiodo-L-thyronine-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3'-triiodo-L-thyronine-beta-D-glucuronoside

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29681

> <Molecular_Formula>
C21H19I3NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
825.813754

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  8  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7  9  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 11 14  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 12 19  1  0
 18 20  1  1
 17 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 15 25  1  1
 16 26  1  1
 17 27  1  1
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
  9 32  1  0
 13 32  1  0
 14 33  1  0
 21 33  1  0
 18 34  1  0
 21 34  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
CE2880

> <Synonyms>
3,3'-diiodo-L-thyronine-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3'-diiodo-L-thyronine-beta-D-glucuronoside

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
29682

> <Molecular_Formula>
C21H20I2NO10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
699.917111

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  2  0
 12 20  1  0
 13 21  1  0
  7 22  1  0
 14 22  1  0
M  CHG  2  20  -1  21  -1
M  END
> <Source_Id>
CE2881

> <Synonyms>
3,5,3',5'-tetraiodothyroacetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3',5'-tetraiodothyroacetate

> <Canonical_Smiles>
[O-]C(=O)Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1

> <MMDid>
29683

> <Molecular_Formula>
C14H6I4O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
745.643384

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  2 12  1  0
  9 12  2  0
  4 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  2  0
 13 19  1  0
 14 20  1  0
  8 21  1  0
 12 21  1  0
M  CHG  2  19  -1  20  -1
M  END
> <Source_Id>
CE2882

> <Synonyms>
3,3',5'-triiodothyroacetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3',5'-triiodothyroacetate

> <Canonical_Smiles>
[O-]C(=O)Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1

> <MMDid>
29684

> <Molecular_Formula>
C14H7I3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
619.746741

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  2 12  1  0
  9 12  2  0
  5 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
  8 21  1  0
 14 21  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
CE2883

> <Synonyms>
3,5,3'-triiodothyroacetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3'-triiodothyroacetate

> <Canonical_Smiles>
OC(=O)Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1

> <MMDid>
29685

> <Molecular_Formula>
C14H8I3O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
620.755115

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 11 14  2  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
  9 20  1  0
 10 20  1  0
M  CHG  2  18  -1  19  -1
M  END
> <Source_Id>
CE2884

> <Synonyms>
3',5'-diiodothyroacetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3',5'-diiodothyroacetate

> <Canonical_Smiles>
[O-]C(=O)Cc1ccc(Oc2cc(I)c([O-])c(I)c2)cc1

> <MMDid>
29686

> <Molecular_Formula>
C14H8I2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
493.850098

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  1  8  1  0
  2  9  2  0
  4 10  1  0
  5 11  2  0
  3 12  1  0
 13 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 14 18  1  0
 18 19  1  1
 15 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  2  0
 12 26  1  0
 13 27  1  1
 14 28  1  1
 15 29  1  1
 19 30  2  0
 19 31  1  0
  7 32  1  0
 16 32  1  0
 17 33  1  0
 20 33  1  0
 18 34  1  0
 20 34  1  0
M  CHG  2  26  -1  31  -1
M  END
> <Source_Id>
CE2885

> <Synonyms>
3,5,3',5'-tetraiodothyroacetate-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3',5'-tetraiodothyroacetate-beta-D-glucuronoside

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2c(I)cc(Oc3c(I)cc(CC(=O)[O-])cc3I)cc2I)O[C@H]([C@H]1O)C(=O)[O-]

> <MMDid>
29687

> <Molecular_Formula>
C20H14I4O10

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
921.675474

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  2 12  1  0
  9 12  2  0
  4 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
  8 31  1  0
 12 31  1  0
 17 32  1  0
 20 32  1  0
 18 33  1  0
 20 33  1  0
M  CHG  2  25  -1  30  -1
M  END
> <Source_Id>
CE2886

> <Synonyms>
3,3',5'-triiodothyroacetate-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,3',5'-triiodothyroacetate-beta-D-glucuronoside

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2c(I)cc(Oc3ccc(CC(=O)[O-])cc3I)cc2I)O[C@H]([C@H]1O)C(=O)[O-]

> <MMDid>
29688

> <Molecular_Formula>
C20H15I3O10

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
795.778831

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  2 12  1  0
  9 12  2  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
  8 31  1  0
 17 31  1  0
 12 32  1  0
 20 32  1  0
 18 33  1  0
 20 33  1  0
M  CHG  2  25  -1  30  -1
M  END
> <Source_Id>
CE2887

> <Synonyms>
3,5,3'-triiodothyroacetate-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5,3'-triiodothyroacetate-beta-D-glucuronoside

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2ccc(Oc3c(I)cc(CC(=O)[O-])cc3I)cc2I)O[C@H]([C@H]1O)C(=O)[O-]

> <MMDid>
29689

> <Molecular_Formula>
C20H15I3O10

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
795.778831

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 11 17  2  0
 12 17  1  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  2  0
 13 24  1  0
 14 25  1  1
 15 26  1  1
 16 27  1  1
 19 28  2  0
 19 29  1  0
  9 30  1  0
 10 30  1  0
 17 31  1  0
 20 31  1  0
 18 32  1  0
 20 32  1  0
M  CHG  2  24  -1  29  -1
M  END
> <Source_Id>
CE2888

> <Synonyms>
3',5'-diiodothyroacetate-beta-D-glucuronoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3',5'-diiodothyroacetate-beta-D-glucuronoside

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2c(I)cc(Oc3ccc(CC(=O)[O-])cc3)cc2I)O[C@H]([C@H]1O)C(=O)[O-]

> <MMDid>
29690

> <Molecular_Formula>
C20H16I2O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
669.882188

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
 10  2  1  1
  3 10  1  0
  6 11  1  0
 12  7  1  1
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 11 19  1  1
 17 20  2  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
  8 24  1  0
 17 24  1  0
  9 25  1  0
 18 25  1  0
 12 26  1  0
 14 26  2  0
 13 27  1  1
 15 27  2  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 16 31  1  0
M  CHG  2  19   1  20   1
M  END
> <Source_Id>
CE2890

> <Synonyms>
dynorphin A (6-8)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin A (6-8)

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H]([NH3+])CCCNC(=[NH2+])N)C(=O)O

> <MMDid>
29691

> <Molecular_Formula>
C18H39N9O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
445.313599

$$$$

  SciTegic01210910592D

112114  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 10  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 14 15  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  2  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
 25 27  1  0
 26 28  2  0
 29 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
  1 40  1  0
  2 40  1  0
 34 40  1  0
  3 41  1  0
  4 41  1  0
  5 42  1  0
  6 42  1  0
 43  7  1  1
 18 44  2  0
 19 44  1  0
 36 44  1  0
 20 45  2  0
 21 45  1  0
 37 45  1  0
 25 46  2  0
 26 46  1  0
 35 46  1  0
 27 47  2  0
 28 47  1  0
 35 48  1  0
 49 22  1  1
 50 23  1  1
 51 24  1  1
 52 29  1  1
 53 34  1  1
 54 36  1  1
 55 37  1  1
 30 56  1  0
 38 57  1  0
 39 58  1  0
 41 59  1  0
 42 60  1  0
 43 61  1  0
 48 62  1  0
 51 63  1  0
 50 64  1  0
 52 65  1  0
 49 66  1  0
 53 67  1  0
 54 68  1  0
 55 69  1  0
 59 70  1  0
 60 71  1  0
 61 72  1  0
 31 75  1  0
 48 76  1  1
 56 77  2  0
 73 78  2  0
 73 79  1  0
 74 80  2  0
 74 81  1  0
 32 82  1  0
 73 82  1  0
 33 83  1  0
 74 83  1  0
 39 84  1  0
 57 84  2  0
 38 85  1  0
 62 85  2  0
 54 86  1  0
 58 86  2  0
 50 87  1  0
 63 87  2  0
 49 88  1  0
 69 88  2  0
 51 89  1  0
 67 89  2  0
 52 90  1  0
 64 90  2  0
 53 91  1  0
 68 91  2  0
 55 92  1  0
 65 92  2  0
 59 93  1  1
 66 93  2  0
 60 94  1  1
 70 94  2  0
 61 95  1  1
 71 95  2  0
 43 96  1  0
 47 97  1  0
 56 98  1  0
 57 99  1  0
 58100  1  0
 62101  1  0
 63102  1  0
 64103  1  0
 65104  1  0
 66105  1  0
 67106  1  0
 68107  1  0
 69108  1  0
 70109  1  0
 71110  1  0
 72111  2  0
 72112  1  0
M  CHG  3  75   1  76   1  77   1
M  END
> <Source_Id>
CE2891

> <Synonyms>
dynorphin B

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin B

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](CCCNC(=N)N)C(=N[C@@H](CCC(=[NH2+])O)C(=N[C@H](Cc3ccccc3)C(=N[C@@H](CCCC[NH3+])C(=N[C@H]
(C(C)C)C(=N[C@@H](C(C)C)C(=N[C@H]([C@@H](C)O)C(=O)O)O)O)O)O)O)O)O)O

> <MMDid>
29692

> <Molecular_Formula>
C74H118N21O17

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
74

> <N_Count>
21

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1572.903106

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  6  9  1  0
  8 10  1  0
  6 11  1  0
 10 11  2  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
CE2934

> <Synonyms>
o-methylhippurate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
o-methylhippurate

> <Canonical_Smiles>
Cc1ccccc1C(=NCC(=O)[O-])O

> <MMDid>
29693

> <Molecular_Formula>
C10H10NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
192.06552

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
 10 13  2  0
  1 15  1  0
  8 15  2  0
 10 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
 14 17  1  0
  3 18  1  0
  4 18  1  0
 11 18  1  0
  5 19  1  0
 12 19  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 20 23  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2953

> <Synonyms>
rac-5,6-epoxy-retinoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
rac-5,6-epoxy-retinoate

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)[O-])C)C=CC12OC1(C)CCCC2(C)C

> <MMDid>
29694

> <Molecular_Formula>
C20H27O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
315.195471

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
  4 20  1  0
  5 20  1  0
 13 20  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE2955

> <Synonyms>
all-trans-3,4-didehydroretinoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
all-trans-3,4-didehydroretinoate

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)[O-])C)C=CC1=C(C)C=CCC1(C)C

> <MMDid>
29695

> <Molecular_Formula>
C20H25O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
297.184906

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
 11 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 16 18  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 12 20  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE2956

> <Synonyms>
4-hydroxy-all-trans-retinoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxy-all-trans-retinoate

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)[O-])C)C=CC1=C(C)C(O)CCC1(C)C

> <MMDid>
29696

> <Molecular_Formula>
C20H27O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
315.195471

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
 10 13  2  0
  1 15  1  0
  8 15  2  0
 10 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
 14 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
  3 24  1  0
  4 24  1  0
 11 24  1  0
  5 25  1  0
 12 25  1  0
 13 26  1  0
 24 26  1  0
 25 26  1  0
 17 27  2  0
 18 28  1  1
 19 29  1  1
 20 30  1  1
 22 31  2  0
 22 32  1  0
 17 33  1  0
 23 33  1  0
 21 34  1  0
 23 34  1  0
 25 35  1  0
 26 35  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
CE2958

> <Synonyms>
rac-5,6-epoxy-retinoyl-beta-D-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
rac-5,6-epoxy-retinoyl-beta-D-glucuronide

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-])C)C=CC23OC2(C)CCCC3(C)C

> <MMDid>
29697

> <Molecular_Formula>
C26H35O9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
491.227561

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 13 26  1  0
 18 26  1  0
 19 27  2  0
 20 28  1  1
 21 29  1  1
 22 30  1  1
 24 31  2  0
 24 32  1  0
 19 33  1  0
 25 33  1  0
 23 34  1  0
 25 34  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
CE2959
CE5756

> <Synonyms>
13-cis-retinoyl-beta-D-glucuronide
9-cis-retinoyl-beta-D-glucuronide

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
13-cis-retinoyl-beta-D-glucuronide

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-])C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
29698

> <Molecular_Formula>
C26H35O8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
475.232646

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
 11 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 16 18  1  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 12 26  1  0
 17 26  1  0
 19 27  1  0
 19 28  2  0
 20 29  1  1
 21 30  1  1
 22 31  1  1
 24 32  2  0
 24 33  1  0
 18 34  1  0
 25 34  1  0
 23 35  1  0
 25 35  1  0
M  CHG  2  27  -1  33  -1
M  END
> <Source_Id>
CE2960

> <Synonyms>
rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinoate

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)[O-])C)C=CC1=C(C)C(CCC1(C)C)OC2O[C@@H]([C@H](O)[C@H](O)[C@@H]2O)C(=O)[O-]

> <MMDid>
29699

> <Molecular_Formula>
C26H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
490.219187

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  2  0
 10 16  1  0
  2 17  1  0
  9 17  1  0
 13 17  2  0
  3 18  1  0
  4 19  1  0
 11 20  1  0
 18 20  2  0
 12 21  1  0
 18 21  1  0
  5 22  1  0
  6 22  1  0
 14 22  1  0
 20 22  1  0
 19 23  2  0
 21 24  1  0
 15 25  1  0
 19 25  1  0
M  END
> <Source_Id>
CE2961

> <Synonyms>
4-hydroxy-all-trans-retinyl acetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxy-all-trans-retinyl acetate

> <Canonical_Smiles>
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)C(O)CCC1(C)C

> <MMDid>
29700

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  2  0
 10 16  1  0
  2 17  1  0
  9 17  1  0
 13 17  2  0
  3 18  1  0
  4 19  1  0
 11 20  1  0
 18 20  2  0
 12 21  1  0
 18 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  1
 24 27  1  0
  5 28  1  0
  6 28  1  0
 14 28  1  0
 20 28  1  0
 19 29  2  0
 22 30  1  1
 23 31  1  1
 24 32  1  1
 26 33  2  0
 26 34  1  0
 15 35  1  0
 19 35  1  0
 21 36  1  0
 27 36  1  0
 25 37  1  0
 27 37  1  0
M  CHG  1  34  -1
M  END
> <Source_Id>
CE2962

> <Synonyms>
rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate

> <Canonical_Smiles>
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)C(CCC1(C)C)OC2O[C@H]([C@@H](O)[C@@H](O)[C@H]2O)C(=O)[O-]

> <MMDid>
29701

> <Molecular_Formula>
C28H39O9

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
519.258861

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  1
  6 10  1  0
  3 14  1  0
  6 14  1  0
  5 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
CE3074

> <Synonyms>
fructose 3-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
fructose 3-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(O)(CO)C(OP(=O)(O)[O-])[C@H]1O

> <MMDid>
29702

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  2  12  -1  13  -1
M  END
> <Source_Id>
CE3075

> <Synonyms>
sorbitol 3-phosphate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
sorbitol 3-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)CO

> <MMDid>
29703

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
260.028624

$$$$

  SciTegic01210910592D

 13 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  2  0
  5  9  2  0
  8  9  1  0
  4 10  2  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
 10 13  1  0
 11 13  1  0
M  END
> <Source_Id>
CE3087

> <Synonyms>
beta-carboline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
beta-carboline

> <Canonical_Smiles>
c1ccc2c(c1)[nH]c3cnccc23

> <MMDid>
29704

> <Molecular_Formula>
C11H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.068748

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2 10  1  0
  4 11  1  0
 12  6  1  1
 13  9  1  1
  6 14  1  0
 10 14  1  0
  3 15  2  0
 16  8  1  1
  5 17  1  0
  7 18  1  0
 10 19  2  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 11 24  1  0
 12 25  1  0
 22 26  1  0
 11 27  1  1
 19 28  1  0
  7 29  1  0
 23 29  2  0
 12 30  1  0
 18 30  2  0
 13 31  1  0
 17 31  2  0
  8 32  1  0
 14 33  2  0
 17 34  1  0
 18 35  1  0
 20 36  1  1
 21 37  1  1
 22 38  1  1
 23 39  1  0
 24 40  2  0
 24 41  1  0
 25 42  2  0
 25 43  1  0
 15 44  1  0
 26 44  1  1
 16 45  1  0
 26 45  1  0
  9 46  1  0
M  END
> <Source_Id>
CE3092

> <Synonyms>
glutathionyl-3-hydroxykynurenine glucoside

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
glutathionyl-3-hydroxykynurenine glucoside

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CS)C(=NCC(=N[C@H](CC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1N)C(=O)O)O)O)O)C(=O)O

> <MMDid>
29705

> <Molecular_Formula>
C26H37N5O14S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.205776

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  2  0
  4  6  1  0
  2  7  2  0
  3  7  1  0
  1  8  1  0
  5  8  2  0
  2  9  1  0
  3 10  2  0
  5 11  1  0
  4 12  1  0
  9 13  2  0
 10 13  1  0
  6 14  1  0
 11 14  2  0
 15  7  1  1
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 14 24  1  0
 15 24  1  0
 12 25  1  1
 21 26  1  0
 22 26  2  0
 23 26  2  0
 25 26  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
CE3122

> <Synonyms>
(-)-epigallocatechin sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-epigallocatechin sulfate

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)[C@H]2Oc3c(O)cc([O-])cc3C[C@H]2OS(=O)(=O)O

> <MMDid>
29706

> <Molecular_Formula>
C15H13O10S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
385.022397

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  7  1  0
  4  7  2  0
  3  8  2  0
  5  8  1  0
  3  9  1  0
  6  9  2  0
  2 10  1  0
  4 11  1  0
 10 11  2  0
  6 12  1  0
  5 13  1  0
  8 14  1  0
 12 14  2  0
 15  7  1  1
 13 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 14 23  1  0
 15 23  1  0
 13 24  1  1
 20 25  1  0
 21 25  2  0
 22 25  2  0
 24 25  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
CE3123

> <Synonyms>
(-)-epicatechin sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-epicatechin sulfate

> <Canonical_Smiles>
Oc1ccc(cc1O)[C@H]2Oc3c(O)cc([O-])cc3C[C@H]2OS(=O)(=O)O

> <MMDid>
29707

> <Molecular_Formula>
C15H13O9S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.027482

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
 10 13  2  0
 11 14  1  0
  7 18  1  0
 10 18  1  0
  9 19  1  0
 15 20  1  0
 16 20  2  0
 17 20  2  0
 19 20  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
CE3126

> <Synonyms>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3'-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3'-sulfate

> <Canonical_Smiles>
Oc1c([O-])cc(C[C@H]2CCC(=O)O2)cc1OS(=O)(=O)O

> <MMDid>
29708

> <Molecular_Formula>
C11H11O8S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
303.016917

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
  7 16  1  0
 10 16  1  0
M  END
> <Source_Id>
CE3134

> <Synonyms>
(-)-5-(3,4,5-trihydroxyphenyl)-gama-valerolactone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-5-(3,4,5-trihydroxyphenyl)-gama-valerolactone

> <Canonical_Smiles>
Oc1cc(C[C@H]2CCC(=O)O2)cc(O)c1O

> <MMDid>
29709

> <Molecular_Formula>
C11H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.068475

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  6  7  1  0
  6  8  2  0
  9 10  2  0
 11 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  1  0
  3 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 16 18  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 12 20  1  0
 17 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE3136

> <Synonyms>
9-cis-4-oxo-13,14-dihydro-retinoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9-cis-4-oxo-13,14-dihydro-retinoate

> <Canonical_Smiles>
CC(CC(=O)[O-])C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C

> <MMDid>
29710

> <Molecular_Formula>
C20H27O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
315.195471

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 22 20  1  1
 21 22  1  0
 19 23  1  0
 20 24  1  0
 23 25  2  0
 21 29  1  0
 22 30  1  0
 23 30  1  0
 26 31  1  0
 27 31  1  0
 28 31  2  0
 29 31  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE3481

> <Synonyms>
1-lyso-2-arachidonoyl-phosphatidate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-lyso-2-arachidonoyl-phosphatidate

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](CO)COP(=O)(O)[O-]

> <MMDid>
29711

> <Molecular_Formula>
C23H38O7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
457.234968

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE3554

> <Synonyms>
20-trihydroxy-leukotriene-B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-trihydroxy-leukotriene-B4

> <Canonical_Smiles>
O[C@H](CCCC(=O)[O-])C=CC=CC=C[C@@H](O)CC=CCCCCC(O)(O)O

> <MMDid>
29712

> <Molecular_Formula>
C20H31O7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
383.206431

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
  7 18  1  0
 10 18  1  0
 11 19  1  0
 15 20  1  0
 16 20  2  0
 17 20  2  0
 19 20  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
CE3808

> <Synonyms>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 4'-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 4'-sulfate

> <Canonical_Smiles>
Oc1cc(C[C@H]2CCC(=O)O2)cc([O-])c1OS(=O)(=O)O

> <MMDid>
29713

> <Molecular_Formula>
C11H11O8S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
303.016917

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
 10 13  2  0
  7 20  1  0
 10 20  1  0
  9 21  1  0
 11 22  1  0
 14 23  1  0
 15 23  2  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  2  0
 19 24  2  0
 22 24  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
CE3809

> <Synonyms>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',4'-disulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',4'-disulfate

> <Canonical_Smiles>
OS(=O)(=O)Oc1c([O-])cc(C[C@H]2CCC(=O)O2)cc1OS(=O)(=O)[O-]

> <MMDid>
29714

> <Molecular_Formula>
C11H10O11S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
381.965359

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
  7 20  1  0
 10 20  1  0
  8 21  1  0
  9 22  1  0
 14 23  1  0
 15 23  2  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  2  0
 19 24  2  0
 22 24  1  0
M  CHG  2  13  -1  14  -1
M  END
> <Source_Id>
CE3810

> <Synonyms>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',5'-disulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',5'-disulfate

> <Canonical_Smiles>
OS(=O)(=O)Oc1cc(C[C@H]2CCC(=O)O2)cc(OS(=O)(=O)[O-])c1[O-]

> <MMDid>
29715

> <Molecular_Formula>
C11H10O11S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
381.965359

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  2  0
  7 22  1  0
 10 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 26  2  0
 15 26  2  0
 23 26  1  0
 16 27  1  0
 17 27  2  0
 18 27  2  0
 24 27  1  0
 19 28  1  0
 20 28  2  0
 21 28  2  0
 25 28  1  0
M  CHG  3  13  -1  16  -1  19  -1
M  END
> <Source_Id>
CE3811

> <Synonyms>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',4',5'-trisulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',4',5'-trisulfate

> <Canonical_Smiles>
[O-]S(=O)(=O)Oc1cc(C[C@H]2CCC(=O)O2)cc(OS(=O)(=O)[O-])c1OS(=O)(=O)[O-]

> <MMDid>
29716

> <Molecular_Formula>
C11H9O14S3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
460.913801

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  1  1
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE4712

> <Synonyms>
17beta-estradiol sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17beta-estradiol sulfate

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@H]1CC[C@@H]2O

> <MMDid>
29717

> <Molecular_Formula>
C18H23O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.126072

$$$$

  SciTegic01210910592D

 84 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  1  0
  3 11  1  0
  9 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
 10 16  1  0
 17 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
  1 28  1  0
  2 28  1  0
 23 28  1  0
 24 29  1  0
 27 29  2  0
 11 30  2  0
 29 30  1  0
 12 31  1  0
 13 32  2  0
 30 32  1  0
 33 14  1  1
 34 15  1  1
 35 17  1  1
 36 23  1  1
 37 24  1  1
 38 25  1  1
 39 26  1  1
 16 40  1  0
 18 41  1  0
 25 42  1  0
 26 43  1  0
 33 44  1  0
 34 45  1  0
 36 46  1  0
 37 47  1  0
 38 48  1  0
 39 49  1  0
 40 50  1  1
 31 51  1  0
 35 52  1  0
 19 54  1  0
 20 55  1  0
 31 56  1  1
 41 57  2  0
 42 58  2  0
 53 59  2  0
 53 60  1  0
 21 61  1  0
 53 61  1  0
 27 62  1  0
 32 62  1  0
 33 63  1  0
 46 63  2  0
 34 64  1  0
 50 64  2  0
 35 65  1  0
 48 65  2  0
 36 66  1  0
 45 66  2  0
 37 67  1  0
 44 67  2  0
 38 68  1  0
 49 68  2  0
 39 69  1  0
 47 69  2  0
 22 70  1  0
 40 70  1  0
 51 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  2  0
 43 74  1  0
 44 75  1  0
 45 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  2  0
 52 83  2  0
 52 84  1  0
M  CHG  3  54   1  55   1  56   1
M  END
> <Source_Id>
CE4716

> <Synonyms>
dynorphin A 9-17

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin A 9-17

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CCCC[NH3+])N=C(O)[C@H]1CCCN1C(=O)[C@H]([NH3+])CCCNC(=N)N)C(=N[C@@H](CCCC[NH3+])C(=N[C@H](Cc2c[nH]c3ccccc23)C(=N[C@@H](CC(=O)O)C(=N[C@H](CC(=N)O)C(=N[C@@H](CCC(=N)O)C(=O)O)O)O)
O)O)O

> <MMDid>
29718

> <Molecular_Formula>
C53H88N17O14

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
17

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1186.671315

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
 12  5  1  1
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
  9 21  1  0
 13 22  1  1
 14 23  1  1
 17 23  2  0
 15 24  1  1
 18 24  2  0
 16 25  1  1
 19 25  2  0
 12 26  1  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
M  CHG  1  21   1
M  END
> <Source_Id>
CE4753

> <Synonyms>
dynorphin B (10-13)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin B (10-13)

> <Canonical_Smiles>
CC(C)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](N)CCCC[NH3+])C(C)C)C(=N[C@@H]([C@H](C)O)C(=O)O)O

> <MMDid>
29719

> <Molecular_Formula>
C20H40N5O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
446.298409

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  4 12  1  0
  5 13  1  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
 17  9  1  1
 18 10  1  1
 19 14  1  1
 11 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 16 27  1  1
 20 28  2  0
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
 12 33  1  0
 25 33  1  0
 13 34  1  0
 26 34  1  0
 17 35  1  0
 21 35  2  0
 18 36  1  0
 22 36  2  0
 19 37  1  0
 23 37  2  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  CHG  2  27   1  28   1
M  END
> <Source_Id>
CE4754

> <Synonyms>
dynorphin B (6-9)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dynorphin B (6-9)

> <Canonical_Smiles>
NC(=N)NCCC[C@@H]([NH3+])C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](CCC(=[NH2+])O)C(=N[C@@H](Cc1ccccc1)C(=O)O)O)O)O

> <MMDid>
29720

> <Molecular_Formula>
C26H45N11O6

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
11

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
607.356527

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  2  0
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 26  1  1
 23 27  1  0
 24 27  2  0
 25 27  2  0
 26 27  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE4764
M_prgnlones_c
M_prgnlones_r

> <Synonyms>
pregnenolone sulfate
pregnenolone sulfate
pregnenolone sulfate

> <Source>
Edinburgh_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
pregnenolone sulfate

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]

> <MMDid>
29721

> <Molecular_Formula>
C21H31O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
395.188672

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE4786

> <Synonyms>
nisinate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
nisinate

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)[O-]

> <MMDid>
29722

> <Molecular_Formula>
C24H35O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
355.263156

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  2  0
  5  8  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
CE4788

> <Synonyms>
acetamidopropanal

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
acetamidopropanal

> <Canonical_Smiles>
CC(=[NH+]CCC=O)O

> <MMDid>
29723

> <Molecular_Formula>
C5H10NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
116.071703

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
CE4790

> <Synonyms>
(3S)-3-hydroxy-cis-8-tetradecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3S)-3-hydroxy-cis-8-tetradecenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29724

> <Molecular_Formula>
C35H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
987.259349

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE4791

> <Synonyms>
3(S)-hydroxy-dihomo-gama-linolenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-dihomo-gama-linolenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29725

> <Molecular_Formula>
C41H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1067.321949

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
CE4792

> <Synonyms>
3-oxo-cis-8-tetradecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-cis-8-tetradecenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29726

> <Molecular_Formula>
C35H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
985.243699

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE4793

> <Synonyms>
3-oxo-dihomo-gama-linolenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-dihomo-gama-linolenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29727

> <Molecular_Formula>
C41H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1065.306299

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  CHG  4  41  -1  45  -1  46  -1  47  -1
M  END
> <Source_Id>
CE4794

> <Synonyms>
cis-6-dodecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-6-dodecenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29728

> <Molecular_Formula>
C33H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
943.233134

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE4795

> <Synonyms>
2-trans-cis,cis,cis,cis-4,8,11,14-eicosapentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-trans-cis,cis,cis,cis-4,8,11,14-eicosapentaenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC=CC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29729

> <Molecular_Formula>
C41H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1047.295734

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  1 16  1  0
  2 16  1  0
  6 16  1  0
  3 17  1  0
  7 18  1  0
 17 18  1  0
 19 12  1  1
  8 20  1  0
 19 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
 17 29  1  0
  4 30  1  0
  5 30  1  0
 13 30  1  0
 24 30  1  0
 25 31  1  0
 10 32  1  0
 20 32  2  0
  9 33  1  0
 27 33  2  0
 14 34  2  0
 25 34  1  0
 14 35  1  0
 26 35  2  0
 15 36  1  0
 21 36  1  0
 15 37  1  0
 26 37  1  0
 28 37  1  1
 18 38  2  0
 20 39  1  0
 22 40  1  1
 24 41  1  0
 27 42  1  0
 29 43  2  0
 12 51  1  0
 13 52  1  0
 19 53  1  0
 28 53  1  0
 23 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 11 59  1  0
 29 59  1  0
M  CHG  5  36  -1  39  -1  42  -1  44  -1  45  -1
M  RAD  1  15   1
M  END
> <Source_Id>
CE4796

> <Synonyms>
3-oxo-(2S)-methylisocapryloyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-(2S)-methylisocapryloyl-CoA

> <Canonical_Smiles>
CC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])N2[C][N-]c3c(N)ncnc23

> <MMDid>
29730

> <Molecular_Formula>
C30H45N7O18P3S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
916.172725

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 17  1  0
  2 17  1  0
  7 17  1  0
 18  3  1  1
  8 18  1  0
 19 13  1  1
  9 20  1  0
 19 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
 18 29  1  0
  4 30  1  0
  5 30  1  0
 14 30  1  0
 24 30  1  0
 25 31  1  0
 11 32  1  0
 20 32  2  0
 10 33  1  0
 27 33  2  0
 15 34  2  0
 25 34  1  0
 15 35  1  0
 26 35  2  0
 16 36  2  0
 21 36  1  0
 16 37  1  0
 26 37  1  0
 28 37  1  1
 20 38  1  0
 22 39  1  1
 24 40  1  0
 27 41  1  0
 29 42  2  0
 13 50  1  0
 14 51  1  0
 19 52  1  0
 28 52  1  0
 23 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 12 58  1  0
 29 58  1  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END
> <Source_Id>
CE4797
CE4798

> <Synonyms>
2(R),6-dimethyl-heptanoyl-CoA
2(S),6-dimethyl-heptanoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
2(R),6-dimethyl-heptanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29731

> <Molecular_Formula>
C30H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
903.201834

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 17  1  0
  2 17  1  0
  7 17  1  0
  3 18  1  0
  8 18  2  0
 19 13  1  1
  9 20  1  0
 19 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
 18 29  1  0
  4 30  1  0
  5 30  1  0
 14 30  1  0
 24 30  1  0
 25 31  1  0
 11 32  1  0
 20 32  2  0
 10 33  1  0
 27 33  2  0
 15 34  2  0
 25 34  1  0
 15 35  1  0
 26 35  2  0
 16 36  2  0
 21 36  1  0
 16 37  1  0
 26 37  1  0
 28 37  1  1
 20 38  1  0
 22 39  1  1
 24 40  1  0
 27 41  1  0
 29 42  2  0
 13 50  1  0
 14 51  1  0
 19 52  1  0
 28 52  1  0
 23 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 12 58  1  0
 29 58  1  0
M  CHG  4  38  -1  41  -1  43  -1  44  -1
M  END
> <Source_Id>
CE4799

> <Synonyms>
2,6-dimethyl-trans-2-heptenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2,6-dimethyl-trans-2-heptenoyl-CoA

> <Canonical_Smiles>
CC(C)CCC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29732

> <Molecular_Formula>
C30H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
901.186184

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  1 16  1  0
  2 16  1  0
  6 16  1  0
 17  3  1  1
  7 18  1  0
 17 18  1  0
 19 12  1  1
  8 20  1  0
 19 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
 17 29  1  0
  4 30  1  0
  5 30  1  0
 13 30  1  0
 24 30  1  0
 25 31  1  0
 10 32  1  0
 20 32  2  0
  9 33  1  0
 27 33  2  0
 14 34  2  0
 25 34  1  0
 14 35  1  0
 26 35  2  0
 15 36  2  0
 21 36  1  0
 15 37  1  0
 26 37  1  0
 28 37  1  1
 18 38  1  1
 20 39  1  0
 22 40  1  1
 24 41  1  0
 27 42  1  0
 29 43  2  0
 12 51  1  0
 13 52  1  0
 19 53  1  0
 28 53  1  0
 23 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 11 59  1  0
 29 59  1  0
M  CHG  4  39  -1  42  -1  44  -1  45  -1
M  END
> <Source_Id>
CE4800

> <Synonyms>
3(S)-hydroxy-2(S),6-dimethyl-heptanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-2(S),6-dimethyl-heptanoyl-CoA

> <Canonical_Smiles>
CC(C)CC[C@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29733

> <Molecular_Formula>
C30H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
919.196749

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 13 20  1  0
 19 20  1  0
 21 14  1  1
  9 22  1  0
 13 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 15 32  1  0
 27 32  1  0
 28 33  1  0
 11 34  1  0
 22 34  2  0
 10 35  1  0
 30 35  2  0
 16 36  2  0
 28 36  1  0
 16 37  1  0
 29 37  2  0
 17 38  2  0
 24 38  1  0
 17 39  1  0
 29 39  1  0
 31 39  1  1
 20 40  1  1
 22 41  1  0
 23 42  2  0
 25 43  1  1
 27 44  1  0
 30 45  1  0
 14 53  1  0
 15 54  1  0
 21 55  1  0
 31 55  1  0
 26 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 12 61  1  0
 23 61  1  0
M  CHG  4  41  -1  45  -1  46  -1  47  -1
M  END
> <Source_Id>
CE4801

> <Synonyms>
3(S)-hydroxy-4(R),8-dimethyl-nonanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-4(R),8-dimethyl-nonanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29734

> <Molecular_Formula>
C32H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
947.228049

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 15  1  0
 14 15  1  0
 16 10  1  1
  5 17  1  0
  9 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  7 29  1  0
 17 29  2  0
  6 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  1  1
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  0
 25 40  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  8 56  1  0
 18 56  1  0
M  CHG  4  36  -1  40  -1  41  -1  42  -1
M  END
> <Source_Id>
CE4802

> <Synonyms>
3(S)-hydroxy-4-methyl-pentanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-4-methyl-pentanoyl-CoA

> <Canonical_Smiles>
CC(C)[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29735

> <Molecular_Formula>
C27H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
877.149799

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 13 20  1  0
 19 20  1  0
 21 14  1  1
  9 22  1  0
 13 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 15 32  1  0
 27 32  1  0
 28 33  1  0
 11 34  1  0
 22 34  2  0
 10 35  1  0
 30 35  2  0
 16 36  2  0
 28 36  1  0
 16 37  1  0
 29 37  2  0
 17 38  2  0
 24 38  1  0
 17 39  1  0
 29 39  1  0
 31 39  1  1
 20 40  2  0
 22 41  1  0
 23 42  2  0
 25 43  1  1
 27 44  1  0
 30 45  1  0
 14 53  1  0
 15 54  1  0
 21 55  1  0
 31 55  1  0
 26 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 12 61  1  0
 23 61  1  0
M  CHG  5  13  -1  41  -1  45  -1  46  -1  47  -1
M  END
> <Source_Id>
CE4803

> <Synonyms>
3-oxo-4(R),8-dimethyl-nonanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-4(R),8-dimethyl-nonanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C(=O)[CH-]C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29736

> <Molecular_Formula>
C32H49N7O18P3S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
944.204025

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 15  1  0
 14 15  1  0
 16 10  1  1
  5 17  1  0
  9 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  7 29  1  0
 17 29  2  0
  6 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  2  0
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  0
 25 40  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  8 56  1  0
 18 56  1  0
M  CHG  5   9  -1  36  -1  40  -1  41  -1  42  -1
M  END
> <Source_Id>
CE4804

> <Synonyms>
3-oxo-4-methyl-pentanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-4-methyl-pentanoyl-CoA

> <Canonical_Smiles>
CC(C)C(=O)[CH-]C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29737

> <Molecular_Formula>
C27H39N7O18P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
874.125775

$$$$

  SciTegic01210910592D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
 20  3  1  1
  8 20  1  0
  9 20  1  0
 21 15  1  1
 11 22  1  0
 10 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 16 32  1  0
 27 32  1  0
 28 33  1  0
 13 34  1  0
 22 34  2  0
 12 35  1  0
 30 35  2  0
 17 36  2  0
 28 36  1  0
 17 37  1  0
 29 37  2  0
 18 38  2  0
 24 38  1  0
 18 39  1  0
 29 39  1  0
 31 39  1  1
 22 40  1  0
 23 41  2  0
 25 42  1  1
 27 43  1  0
 30 44  1  0
 15 52  1  0
 16 53  1  0
 21 54  1  0
 31 54  1  0
 26 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 14 60  1  0
 23 60  1  0
M  CHG  4  40  -1  44  -1  45  -1  46  -1
M  END
> <Source_Id>
CE4805

> <Synonyms>
4(R),8-dimethyl-nonanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4(R),8-dimethyl-nonanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29738

> <Molecular_Formula>
C32H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
931.233134

$$$$

  SciTegic01210910592D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
 20  3  1  1
  8 20  1  0
  9 20  1  0
 21 15  1  1
 11 22  1  0
 10 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 16 32  1  0
 27 32  1  0
 28 33  1  0
 13 34  1  0
 22 34  2  0
 12 35  1  0
 30 35  2  0
 17 36  2  0
 28 36  1  0
 17 37  1  0
 29 37  2  0
 18 38  2  0
 24 38  1  0
 18 39  1  0
 29 39  1  0
 31 39  1  1
 22 40  1  0
 23 41  2  0
 25 42  1  1
 27 43  1  0
 30 44  1  0
 15 52  1  0
 16 53  1  0
 21 54  1  0
 31 54  1  0
 26 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 14 60  1  0
 23 60  1  0
M  CHG  4  40  -1  44  -1  45  -1  46  -1
M  END
> <Source_Id>
CE4806

> <Synonyms>
4(R),8-dimethyl-trans-2-nonenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4(R),8-dimethyl-trans-2-nonenoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)C=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29739

> <Molecular_Formula>
C32H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
929.217484

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  7  8  1  0
  9 10  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
 16 11  1  1
  7 17  1  0
  6 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  9 29  1  0
 17 29  2  0
  8 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  0
 25 39  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 10 55  1  0
 18 55  1  0
M  CHG  4  35  -1  39  -1  40  -1  41  -1
M  END
> <Source_Id>
CE4807

> <Synonyms>
4-methyl-trans-2-pentenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-methyl-trans-2-pentenoyl-CoA

> <Canonical_Smiles>
CC(C)C=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29740

> <Molecular_Formula>
C27H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
859.139234

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
 16 11  1  1
  7 17  1  0
  6 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  9 29  1  0
 17 29  2  0
  8 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  0
 25 39  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 10 55  1  0
 18 55  1  0
M  CHG  4  35  -1  39  -1  40  -1  41  -1
M  END
> <Source_Id>
CE4808

> <Synonyms>
4-methyl-pentanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-methyl-pentanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29741

> <Molecular_Formula>
C27H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
861.154884

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <Source_Id>
CE4809

> <Synonyms>
alpha-linolenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-linolenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29742

> <Molecular_Formula>
C39H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1023.295734

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE4810

> <Synonyms>
3(S)-hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29743

> <Molecular_Formula>
C41H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1065.306299

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE4811

> <Synonyms>
3-keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29744

> <Molecular_Formula>
C41H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1063.290649

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE4812

> <Synonyms>
eicosa-2E,8Z,11Z,14Z,17Z-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
eicosa-2E,8Z,11Z,14Z,17Z-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29745

> <Molecular_Formula>
C41H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1047.295734

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE4813

> <Synonyms>
eicosa-5,8,11,14,17-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
eicosa-5,8,11,14,17-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29746

> <Molecular_Formula>
C41H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1047.295734

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  5
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
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 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE4814

> <Synonyms>
(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29747

> <Molecular_Formula>
C41H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1049.311384

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <Source_Id>
CE4815

> <Synonyms>
stearidonoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
stearidonoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29748

> <Molecular_Formula>
C39H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1021.280084

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4816

> <Synonyms>
2-trans-9,12,15,18,21-all-cis-tetracosahexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-trans-9,12,15,18,21-all-cis-tetracosahexaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29749

> <Molecular_Formula>
C45H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1101.342684

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4817

> <Synonyms>
3(S)-hydroxy-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29750

> <Molecular_Formula>
C43H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1091.321949

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4818

> <Synonyms>
3(S)-hydroxy-tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29751

> <Molecular_Formula>
C45H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1119.353249

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4819

> <Synonyms>
3-oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29752

> <Molecular_Formula>
C43H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1089.306299

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4820

> <Synonyms>
3-oxo-all-cis-6,9,12,15,18-tetracosapentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-all-cis-6,9,12,15,18-tetracosapentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29753

> <Molecular_Formula>
C45H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1117.337599

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4821

> <Synonyms>
2-trans-7,10,13,16,19-all-cis-docosahexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-trans-7,10,13,16,19-all-cis-docosahexaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29754

> <Molecular_Formula>
C43H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1073.311384

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4822

> <Synonyms>
docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29755

> <Molecular_Formula>
C43H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1075.327034

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4823

> <Synonyms>
tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29756

> <Molecular_Formula>
C45H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1101.342684

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4824

> <Synonyms>
tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29757

> <Molecular_Formula>
C45H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1103.358334

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4825

> <Synonyms>
(3S)-hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3S)-hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29758

> <Molecular_Formula>
C45H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1117.337599

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4826

> <Synonyms>
3-oxo-all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29759

> <Molecular_Formula>
C45H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1115.321949

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4827

> <Synonyms>
docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29760

> <Molecular_Formula>
C43H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1073.311384

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4828

> <Synonyms>
trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29761

> <Molecular_Formula>
C45H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1099.327034

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4829

> <Synonyms>
adrenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
adrenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29762

> <Molecular_Formula>
C43H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1075.327034

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4830

> <Synonyms>
2-trans-9,12,15,18-all-cis-tetracosapentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-trans-9,12,15,18-all-cis-tetracosapentaenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29763

> <Molecular_Formula>
C45H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1103.358334

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4831

> <Synonyms>
3(S)-hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29764

> <Molecular_Formula>
C43H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1093.337599

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4832

> <Synonyms>
3(S)-hydroxy-tetracosa-6,9,12,15,18-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-tetracosa-6,9,12,15,18-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29765

> <Molecular_Formula>
C45H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1119.353249

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4833

> <Synonyms>
3-oxo-docosa-7,10,13,16-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-docosa-7,10,13,16-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29766

> <Molecular_Formula>
C43H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1091.321949

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4834

> <Synonyms>
3-oxo-tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29767

> <Molecular_Formula>
C45H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1119.353249

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4836

> <Synonyms>
tetracosa-6,9,12,15,18-all-cis-pentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosa-6,9,12,15,18-all-cis-pentaenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29768

> <Molecular_Formula>
C45H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1103.358334

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4837

> <Synonyms>
tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29769

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1105.373984

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4838

> <Synonyms>
trans-2-all-cis-6,9,12,15,18-tetracosahexaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-all-cis-6,9,12,15,18-tetracosahexaenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29770

> <Molecular_Formula>
C45H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1101.342684

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE4839

> <Synonyms>
6,9,12,15,18-all-cis-tetracosapentaenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6,9,12,15,18-all-cis-tetracosapentaenoate

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCCCC(=O)[O-]

> <MMDid>
29771

> <Molecular_Formula>
C24H37O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
357.278806

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE4840

> <Synonyms>
(3S)-hydroxy-eicosa-cis,cis-11,14-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3S)-hydroxy-eicosa-cis,cis-11,14-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29772

> <Molecular_Formula>
C41H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1069.337599

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE4841

> <Synonyms>
3-oxoeicosa-cis,cis-11,14-dienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxoeicosa-cis,cis-11,14-dienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29773

> <Molecular_Formula>
C41H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1067.321949

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE4842

> <Synonyms>
trans,cis,cis-2,11,14-eicosatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis,cis-2,11,14-eicosatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29774

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1051.327034

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE4843

> <Synonyms>
cis,cis-11,14-eicosadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis,cis-11,14-eicosadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29775

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1053.342684

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4844

> <Synonyms>
3(S)-hydroxy-10,13,16-all-cis-docosatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-10,13,16-all-cis-docosatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29776

> <Molecular_Formula>
C43H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1095.353249

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4845

> <Synonyms>
3-oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29777

> <Molecular_Formula>
C43H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1093.337599

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4846

> <Synonyms>
trans,cis,cis,cis-2,10,13,16-docosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis,cis,cis-2,10,13,16-docosatetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29778

> <Molecular_Formula>
C43H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1077.342684

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4847

> <Synonyms>
cis,cis,cis-10,13,16-docosatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis,cis,cis-10,13,16-docosatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29779

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1079.358334

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4848

> <Synonyms>
3(S)-hydroxy-docosa-10,13,16,19-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-docosa-10,13,16,19-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29780

> <Molecular_Formula>
C43H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1093.337599

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4849

> <Synonyms>
3(S)-hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29781

> <Molecular_Formula>
C45H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1121.368899

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE4850

> <Synonyms>
3-oxo-docosa-10,13,16,19-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-docosa-10,13,16,19-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29782

> <Molecular_Formula>
C43H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1091.321949

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE4851

> <Synonyms>
3-oxo-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29783

> <Molecular_Formula>
C45H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1119.353249

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4852

> <Synonyms>
trans,cis,cis,cis,cis-2,10,13,16,19-docosapentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis,cis,cis,cis-2,10,13,16,19-docosapentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29784

> <Molecular_Formula>
C43H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1075.327034

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4853

> <Synonyms>
trans,cis,cis,cis,cis-2,12,15,18,21-tetracosapentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis,cis,cis,cis-2,12,15,18,21-tetracosapentaenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29785

> <Molecular_Formula>
C45H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1103.358334

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE4854

> <Synonyms>
all-cis-10,13,16,19-docosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
all-cis-10,13,16,19-docosatetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29786

> <Molecular_Formula>
C43H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1077.342684

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE4855

> <Synonyms>
all-cis-12,15,18,21-tetracosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
all-cis-12,15,18,21-tetracosatetraenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29787

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1105.373984

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
  1 16  1  0
  6 16  1  0
 15 16  1  0
 17  2  1  1
  7 17  1  0
 18 12  1  1
 13 18  1  0
 10 19  1  0
 12 19  1  0
 20  8  1  1
 17 20  1  0
 21  9  1  1
 22 14  1  1
 13 23  1  0
 14 24  1  0
 25 21  1  1
 22 25  1  0
 23 25  1  0
  3 26  1  0
 11 26  1  0
 18 26  1  0
 22 26  1  0
 27  4  1  1
 20 27  1  0
 21 27  1  0
 24 27  1  0
 15 28  2  0
 19 29  1  1
 23 30  1  1
 24 31  1  1
M  END
> <Source_Id>
CE4872

> <Synonyms>
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-al

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-al

> <Canonical_Smiles>
CC(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CCC4(C)[C@@H]3C[C@@H](O)[C@]12C)C=O

> <MMDid>
29788

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 13 14  1  0
 12 15  2  0
 16  9  1  1
 12 16  1  0
 10 17  1  0
 13 17  1  0
 14 18  2  0
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE4876

> <Synonyms>
delta12-Prostaglandin J2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
delta12-Prostaglandin J2

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1[C@@H](CC=CCCCC(=O)[O-])C=CC1=O

> <MMDid>
29789

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 17  1  0
 12 17  1  0
 18 10  1  1
 19 13  1  1
 18 19  1  0
 16 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 11 22  1  0
 14 23  1  0
 22 23  2  0
 15 24  1  0
 17 25  1  1
 20 26  2  0
 21 27  1  1
 22 28  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
CE4878

> <Synonyms>
Prostaglandin E2 ethanolamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin E2 ethanolamide

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CC=CCCCC(=[NH+]CCO)O

> <MMDid>
29790

> <Molecular_Formula>
C22H38NO5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
396.275548

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  1  0
  2  4  1  0
M  END
> <Source_Id>
CE4881

> <Synonyms>
nitryl chloride

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
nitryl chloride

> <Canonical_Smiles>
ClON=O

> <MMDid>
29791

> <Molecular_Formula>
ClNO2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
80.96175671

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  2  9  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
M  CHG  1   9   1
M  END
> <Source_Id>
CE4888

> <Synonyms>
dopaminochrome

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dopaminochrome

> <Canonical_Smiles>
O=C1CC2=[NH+]CCC2=CC1=O

> <MMDid>
29792

> <Molecular_Formula>
C8H8NO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
150.056053

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  8 14  1  0
  9 16  1  0
 15 17  1  0
 19  1  1  1
 10 19  1  0
 12 19  1  0
 20  2  1  1
 11 20  1  0
 13 20  1  0
  3 21  1  0
 14 21  1  0
  4 22  1  0
  5 23  1  0
 22 23  2  0
 15 24  1  0
 18 24  1  0
 18 25  2  0
 22 25  1  0
 23 26  1  0
 24 26  2  0
 21 27  1  0
  6 28  1  0
 16 28  1  0
 17 28  1  0
 25 29  1  0
 27 30  2  0
 27 31  1  0
 26 32  1  0
 28 32  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
CE4898

> <Synonyms>
13'-carboxy-gama-tocopherol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-carboxy-gama-tocopherol

> <Canonical_Smiles>
C[C@H](CCC[C@H](C)CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1)CCCC(C)C(=O)O

> <MMDid>
29793

> <Molecular_Formula>
C28H45O4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
445.331236

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 14 17  2  0
 15 18  1  0
  2 20  1  0
 21 19  1  1
 16 22  1  0
 23 17  1  1
 22 23  1  0
 18 24  1  0
 21 25  1  0
 20 26  2  0
 21 26  1  0
 20 27  1  0
 22 28  1  1
 24 29  2  0
 24 30  1  0
 25 31  2  0
 25 32  1  0
 19 33  1  0
 23 33  1  0
M  CHG  2  27  -1  30  -1
M  END
> <Source_Id>
CE4936

> <Synonyms>
N-acetyl-leukotriene E4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-leukotriene E4

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N=C(C)[O-])C(=O)O)[C@H](O)CCCC(=O)[O-]

> <MMDid>
29794

> <Molecular_Formula>
C25H37NO6S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
479.233062

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
CE4968

> <Synonyms>
isovalerylglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
isovalerylglycine

> <Canonical_Smiles>
CC(C)CC(=NCC(=O)O)[O-]

> <MMDid>
29795

> <Molecular_Formula>
C7H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
158.08117

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
M  END
> <Source_Id>
CE4969

> <Synonyms>
isobutyrylglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
isobutyrylglycine

> <Canonical_Smiles>
CC(C)C(=NCC(=O)O)O

> <MMDid>
29796

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  4  8  1  0
  7  8  2  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
M  END
> <Source_Id>
CE4970

> <Synonyms>
2-methylbutyrylglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-methylbutyrylglycine

> <Canonical_Smiles>
CCC(C)C(=NCC(=O)O)O

> <MMDid>
29797

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 17  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 19 10  1  1
 20 13  1  1
 19 20  1  0
 14 21  1  0
 19 21  1  0
 14 22  1  0
 20 22  1  0
 11 23  1  0
 15 24  1  0
 16 25  1  0
 17 26  1  1
 21 27  2  0
 22 28  1  1
 23 29  2  0
 18 30  1  0
 23 30  1  0
M  END
> <Source_Id>
CE4980

> <Synonyms>
Prostaglandin PGE2 glyceryl ester

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin PGE2 glyceryl ester

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)OC(CO)CO

> <MMDid>
29798

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE4988

> <Synonyms>
10,11-dihydro-12-epi-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-12-epi-leukotriene B4

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29799

> <Molecular_Formula>
C20H33O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
337.237336

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE4989

> <Synonyms>
20-OH-10,11-dihydro-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-OH-10,11-dihydro-leukotriene B4

> <Canonical_Smiles>
OCCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29800

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE4990

> <Synonyms>
12-oxo-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-leukotriene B4

> <Canonical_Smiles>
CCCCCC=CCC(=O)C=CC=CC=C[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29801

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 17 18  1  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 23 20  1  1
 14 24  1  0
 25 15  1  1
 24 25  1  0
 18 26  1  0
 16 27  1  0
 19 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 19 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 21 34  1  1
 24 35  1  1
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 20 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE4993

> <Synonyms>
10,11-dihydro-12R-hydroxy-leukotriene C4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-12R-hydroxy-leukotriene C4

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CC=CC=C[C@@H](SC[C@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29802

> <Molecular_Formula>
C30H46N3O10S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
640.288746

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 12 19  1  0
 13 19  1  0
 18 20  1  0
 14 21  1  0
 22 15  1  1
 21 22  1  0
 16 23  1  0
 17 24  1  0
 20 25  1  0
 20 26  1  1
 17 27  1  0
 25 27  2  0
 19 28  1  1
 21 29  1  1
 23 30  2  0
 23 31  1  0
 24 32  2  0
 24 33  1  0
 25 34  1  0
 18 35  1  0
 22 35  1  0
M  END
> <Source_Id>
CE4994

> <Synonyms>
10,11-dihydro-12R-hydroxy-leukotriene D4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-12R-hydroxy-leukotriene D4

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CC=CC=C[C@H](SC[C@H](N)C(=NCC(=O)O)O)[C@H](O)CCCC(=O)O

> <MMDid>
29803

> <Molecular_Formula>
C25H42N2O7S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.271274

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 12 18  1  0
 13 18  1  0
 17 19  1  0
 14 20  1  0
 21 15  1  1
 20 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  1
 18 25  1  1
 20 26  1  1
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 17 31  1  0
 21 31  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
CE4995

> <Synonyms>
10,11-dihydro-12R-hydroxy-leukotriene E4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-12R-hydroxy-leukotriene E4

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29804

> <Molecular_Formula>
C23H38NO6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
456.241436

$$$$

  SciTegic01210910592D

 78 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
  8 27  2  0
  9 27  1  0
 20 27  1  0
 12 28  2  0
 13 28  1  0
 21 28  1  0
 22 29  1  0
 25 29  2  0
 14 30  2  0
 15 30  1  0
 10 31  2  0
 29 31  1  0
 23 32  1  0
 11 33  2  0
 31 33  1  0
 34 16  1  1
 35 17  1  1
 36 20  1  1
 21 37  1  0
 38 22  1  1
 39 24  1  1
 26 40  1  0
 23 41  1  0
 24 42  1  0
 36 43  1  0
 32 44  1  0
 34 45  1  0
 35 46  1  0
 37 47  1  0
 38 48  1  0
 39 49  1  0
 32 50  1  1
 43 51  2  0
 25 52  1  0
 33 52  1  0
 26 53  1  0
 45 53  2  0
 38 54  1  0
 40 54  2  0
 34 55  1  0
 47 55  2  0
 35 56  1  0
 48 56  2  0
 36 57  1  0
 49 57  2  0
 37 58  1  0
 44 58  2  0
 39 59  1  0
 46 59  2  0
 40 60  1  0
 41 61  2  0
 41 62  1  0
 42 63  2  0
 42 64  1  0
 43 65  1  0
 44 66  1  0
 45 67  1  0
 46 68  1  0
 47 69  1  0
 48 70  1  0
 49 71  1  0
 30 75  1  0
  1 76  1  0
 18 76  1  0
  2 77  1  0
 19 77  1  0
 72 78  1  0
 73 78  2  0
 74 78  2  0
 75 78  1  0
M  CHG  2  60  -1  62  -1
M  END
> <Source_Id>
CE5005

> <Synonyms>
cholecystokinin-8 sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cholecystokinin-8 sulfate

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C([O-])CN=C(O)[C@@H](CCSC)N=C(O)C(Cc3ccc(OS(=O)(=O)O)cc3)N=C(O)[C@H](N)CC(=O)[O-])C(=N[C@H](CC(=O)O)C(=N[C@@H](Cc4ccccc4)C(=N)O)O)O

> <MMDid>
29805

> <Molecular_Formula>
C49H60N10O16S3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1140.333995

$$$$

  SciTegic01210910592D

 74 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
  8 27  2  0
  9 27  1  0
 20 27  1  0
 12 28  2  0
 13 28  1  0
 21 28  1  0
 22 29  1  0
 25 29  2  0
 14 30  2  0
 15 30  1  0
 10 31  2  0
 29 31  1  0
 23 32  1  0
 11 33  2  0
 31 33  1  0
 34 16  1  1
 35 17  1  1
 36 20  1  1
 37 21  1  1
 38 22  1  1
 39 24  1  1
 26 40  1  0
 23 41  1  0
 24 42  1  0
 36 43  1  0
 32 44  1  0
 34 45  1  0
 35 46  1  0
 37 47  1  0
 38 48  1  0
 39 49  1  0
 32 50  1  1
 43 51  2  0
 25 52  1  0
 33 52  1  0
 26 53  1  0
 45 53  2  0
 38 54  1  0
 40 54  2  0
 34 55  1  0
 47 55  2  0
 35 56  1  0
 48 56  2  0
 36 57  1  0
 49 57  2  0
 37 58  1  0
 44 58  2  0
 39 59  1  0
 46 59  2  0
 30 60  1  0
 40 61  1  0
 41 62  2  0
 41 63  1  0
 42 64  2  0
 42 65  1  0
 43 66  1  0
 44 67  1  0
 45 68  1  0
 46 69  1  0
 47 70  1  0
 48 71  1  0
 49 72  1  0
  1 73  1  0
 18 73  1  0
  2 74  1  0
 19 74  1  0
M  END
> <Source_Id>
CE5006

> <Synonyms>
cholecystokinin-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cholecystokinin-8

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@@H](CCSC)N=C(O)[C@H](Cc3ccc(O)cc3)N=C(O)[C@H](N)CC(=O)O)C(=N[C@H](CC(=O)O)C(=N[C@@H](Cc4ccccc4)C(=N)O)O)O

> <MMDid>
29806

> <Molecular_Formula>
C49H62N10O13S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1062.393927

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  9  1  0
  5  9  2  0
  6  9  1  0
  1 10  1  0
 11  8  1  1
  5 12  1  0
  6 13  2  0
  2 14  1  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
 11 17  1  0
 10 18  1  0
  4 19  1  0
 10 20  1  1
  7 21  1  0
 17 21  2  0
 11 22  1  0
 14 22  2  0
 12 23  1  0
 14 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  2  0
 18 30  1  0
  8 31  1  0
 13 31  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE5025

> <Synonyms>
5-S-glutathionyl-dopamine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-S-glutathionyl-dopamine

> <Canonical_Smiles>
NCCc1cc([O-])c(O)c(SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)c1

> <MMDid>
29807

> <Molecular_Formula>
C18H25N4O8S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
457.138763

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  8  1  0
  4  8  2  0
  5  8  1  0
  1  9  1  0
  3 10  1  0
 11  7  1  1
  4 12  1  0
  5 13  2  0
  2 14  1  0
  6 15  1  0
 12 16  2  0
 13 16  1  0
 11 17  1  0
  9 18  1  0
 10 19  1  0
  9 20  1  1
 10 21  1  1
  6 22  1  0
 17 22  2  0
 11 23  1  0
 14 23  2  0
 12 24  1  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
  7 34  1  0
 13 34  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5026

> <Synonyms>
5-S-glutathionyl-L-DOPA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-S-glutathionyl-L-DOPA

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1cc(C[C@H](N)C(=O)O)cc([O-])c1O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29808

> <Molecular_Formula>
C19H25N4O10S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
501.128593

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  1  4  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
CE5068

> <Synonyms>
2-methylglutaconic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-methylglutaconic acid

> <Canonical_Smiles>
CC(=CCC(=O)[O-])C(=O)[O-]

> <MMDid>
29809

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
142.025512

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 13  3  1  1
 11 13  1  0
  7 14  1  0
 11 14  1  0
 15  4  1  1
 16  5  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
  6 18  1  0
 12 19  1  0
 18 19  1  1
 20  1  1  1
  9 20  1  0
 13 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 16 21  1  0
 18 21  1  0
 12 22  1  0
 14 23  1  1
 19 24  2  0
M  END
> <Source_Id>
CE5072

> <Synonyms>
21-hydroxyallopregnanolone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
21-hydroxyallopregnanolone

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@@H]23

> <MMDid>
29810

> <Molecular_Formula>
C21H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.250795

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  7  4  1  1
  6  8  1  0
  7  9  1  0
  6 10  1  1
  5 11  2  0
  7 11  1  0
  5 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
  3 17  1  0
  4 17  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
CE5082

> <Synonyms>
N-acetyl-L-cystathionine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-L-cystathionine

> <Canonical_Smiles>
CC(=N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O)[O-]

> <MMDid>
29811

> <Molecular_Formula>
C9H15N2O5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
263.06962

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5114

> <Synonyms>
trans-2-cis,cis,cis-8,11,14-eicosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-cis,cis,cis-8,11,14-eicosatetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29812

> <Molecular_Formula>
C41H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1049.311384

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5115

> <Synonyms>
trans-3-cis-5,8,11,14-eicosapentaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-3-cis-5,8,11,14-eicosapentaenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CC=CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29813

> <Molecular_Formula>
C41H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1047.295734

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5116

> <Synonyms>
trans-3-cis-8,11,14-eicosatetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-3-cis-8,11,14-eicosatetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCC=CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29814

> <Molecular_Formula>
C41H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1049.311384

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE5117

> <Synonyms>
(3E,5Z,8Z)-tetradecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(3E,5Z,8Z)-tetradecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCC=CC=CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29815

> <Molecular_Formula>
C35H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
967.233134

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE5118

> <Synonyms>
trans-2-cis,cis-4,8-tetradecatrienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-cis,cis-4,8-tetradecatrienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCC=CC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29816

> <Molecular_Formula>
C35H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
967.233134

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE5119

> <Synonyms>
trans-3-cis-8-tetradecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-3-cis-8-tetradecadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCCC=CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29817

> <Molecular_Formula>
C35H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
969.248784

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  CHG  4  43  -1  47  -1  48  -1  49  -1
M  END
> <Source_Id>
CE5120

> <Synonyms>
trans-2-cis-8-tetradecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-2-cis-8-tetradecadienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29818

> <Molecular_Formula>
C35H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
969.248784

$$$$

  SciTegic01210910592D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <Source_Id>
CE5121

> <Synonyms>
trans-3-decenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-3-decenoyl-CoA

> <Canonical_Smiles>
CCCCCCC=CCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29819

> <Molecular_Formula>
C31H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
915.201834

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 27  3  1  1
 12 27  1  0
 13 27  1  0
 28  4  1  1
 14 28  1  0
 15 28  1  0
 29  5  1  1
 16 29  1  0
 21 29  1  0
 30 22  1  1
 17 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  6 41  1  0
  7 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
 37 45  1  0
 24 46  1  0
 38 46  2  0
 25 47  2  0
 33 47  1  0
 25 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 22 61  1  0
 23 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 20 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5122

> <Synonyms>
3(S)-phytanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-phytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29820

> <Molecular_Formula>
C41H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1057.373984

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
 26  3  1  1
 12 26  1  0
 13 26  1  0
 27  4  1  1
 14 27  1  0
 15 27  1  0
 28  5  1  1
 16 28  1  0
 29 21  1  1
 17 30  1  0
 28 32  1  0
 29 34  1  0
 33 34  1  0
 31 36  2  0
 31 37  1  0
 35 38  1  0
 33 39  1  0
 32 40  1  0
  6 41  1  0
  7 41  1  0
 22 41  1  0
 35 41  1  0
 36 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 38 44  2  0
 23 45  2  0
 36 45  1  0
 23 46  1  0
 37 46  2  0
 24 47  2  0
 31 47  1  0
 24 48  1  0
 37 48  1  0
 39 48  1  1
 30 49  1  0
 32 50  1  0
 33 51  1  1
 35 52  1  0
 38 53  1  0
 40 54  2  0
 21 62  1  0
 22 63  1  0
 29 64  1  0
 39 64  1  0
 34 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 20 70  1  0
 40 70  1  0
M  CHG  4  49  -1  53  -1  55  -1  56  -1
M  END
> <Source_Id>
CE5123

> <Synonyms>
3(S)-2-hydroxyphytanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-2-hydroxyphytanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29821

> <Molecular_Formula>
C41H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1073.368899

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
 26  3  1  1
 12 26  1  0
 13 26  1  0
 27  4  1  1
 14 27  1  0
 15 27  1  0
 28  5  1  1
 16 28  1  0
 29 21  1  1
 17 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 28 39  1  0
  6 40  1  0
  7 40  1  0
 22 40  1  0
 34 40  1  0
 35 41  1  0
 19 42  1  0
 30 42  2  0
 18 43  1  0
 37 43  2  0
 23 44  2  0
 35 44  1  0
 23 45  1  0
 36 45  2  0
 24 46  2  0
 31 46  1  0
 24 47  1  0
 36 47  1  0
 38 47  1  1
 30 48  1  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 39 52  2  0
 21 60  1  0
 22 61  1  0
 29 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 20 68  1  0
 39 68  1  0
M  CHG  4  48  -1  51  -1  53  -1  54  -1
M  END
> <Source_Id>
CE5125
CE5126

> <Synonyms>
(2S)-pristanoyl-CoA
(2R)-pristanoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(2S)-pristanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29822

> <Molecular_Formula>
C40H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1043.358334

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE5138

> <Synonyms>
12-oxo-20-hydroxy-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-20-hydroxy-leukotriene B4

> <Canonical_Smiles>
OCCCCCC=CCC(=O)C=CC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29823

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE5139

> <Synonyms>
12-oxo-20-dihydroxy-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-20-dihydroxy-leukotriene B4

> <Canonical_Smiles>
OC(O)CCCCC=CCC(=O)C=CC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29824

> <Molecular_Formula>
C20H29O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
365.195866

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5140

> <Synonyms>
12-oxo-20-trihydroxy-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-20-trihydroxy-leukotriene B4

> <Canonical_Smiles>
O[C@H](CCCC(=O)[O-])C=CC=CC=CC(=O)CC=CCCCCC(O)(O)O

> <MMDid>
29825

> <Molecular_Formula>
C20H29O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
381.190781

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE5144

> <Synonyms>
3-oxo-11-cis-eicosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-11-cis-eicosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29826

> <Molecular_Formula>
C41H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1069.337599

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <Source_Id>
CE5148

> <Synonyms>
3(S)-hydroxy-11-cis-eicosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-11-cis-eicosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29827

> <Molecular_Formula>
C41H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1071.353249

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5150

> <Synonyms>
trans,cis-2,11-eicosadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-2,11-eicosadienoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29828

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1053.342684

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5151

> <Synonyms>
11-cis-eicosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-cis-eicosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29829

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1055.358334

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE5152

> <Synonyms>
3-oxo-13cis-docosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-13cis-docosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29830

> <Molecular_Formula>
C43H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1097.368899

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE5153

> <Synonyms>
3(S)-hydroxy-13cis-docosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-13cis-docosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29831

> <Molecular_Formula>
C43H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1099.384549

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE5154

> <Synonyms>
trans,cis-2,13-docosadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-2,13-docosadienoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29832

> <Molecular_Formula>
C43H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1081.373984

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE5155

> <Synonyms>
cis-13-docosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-13-docosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29833

> <Molecular_Formula>
C43H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1083.389634

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE5156

> <Synonyms>
3-oxo-cis-15-tetracosaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-cis-15-tetracosaenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29834

> <Molecular_Formula>
C45H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1125.400199

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE5157

> <Synonyms>
3(S)-hydroxy-cis-15-tetracosaenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-cis-15-tetracosaenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29835

> <Molecular_Formula>
C45H76N7O18P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1127.415849

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE5158

> <Synonyms>
trans,cis-2,15-tetracosadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-2,15-tetracosadienoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29836

> <Molecular_Formula>
C45H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1109.405284

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE5159

> <Synonyms>
cis-15-tetracosenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cis-15-tetracosenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29837

> <Molecular_Formula>
C45H76N7O17P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1111.420934

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE5160

> <Synonyms>
3-oxo-cis-9-octadecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-cis-9-octadecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29838

> <Molecular_Formula>
C39H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1041.306299

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
CE5161

> <Synonyms>
3(S)-hydroxy-cis-9-octadecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S)-hydroxy-cis-9-octadecenoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29839

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1043.321949

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  4  47  -1  51  -1  52  -1  53  -1
M  END
> <Source_Id>
CE5162

> <Synonyms>
trans,cis-2,9-octadecadienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,cis-2,9-octadecadienoyl-CoA

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29840

> <Molecular_Formula>
C39H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1025.311384

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 25  1  1  1
  8 25  1  0
 26  2  1  1
  9 26  1  0
 27 18  1  1
 19 27  1  0
 12 28  1  0
 18 28  1  0
 29 10  1  1
 25 29  1  0
 30 11  1  1
 31 20  1  1
 19 32  1  0
 33 21  1  1
 20 34  1  0
 13 35  1  0
 36 30  1  1
 31 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
  5 47  1  0
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 29 48  1  0
 30 48  1  0
 34 48  1  0
 41 49  1  0
 16 50  1  0
 35 50  2  0
 15 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  1  1
 34 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  0
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 33 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 17 79  1  0
 45 79  1  0
M  CHG  4  59  -1  62  -1  64  -1  65  -1
M  END
> <Source_Id>
CE5165
CE5166

> <Synonyms>
25(R)-trihydroxycoprostanoyl-CoA
25(S)-trihydroxycoprostanoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
25(R)-trihydroxycoprostanoyl-CoA

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C
@H]6C[C@H](O)[C@@]45C

> <MMDid>
29841

> <Molecular_Formula>
C48H76N7O20P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1195.405679

$$$$

  SciTegic01210910592D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 24  1  1  1
  7 24  1  0
 25  2  1  1
 26 17  1  1
 18 26  1  0
 11 27  1  0
 17 27  1  0
 28  8  1  1
 24 28  1  0
 29  9  1  1
 30 19  1  1
 10 31  1  0
 25 31  1  0
 18 32  1  0
 33 20  1  1
 19 34  1  0
 12 35  1  0
 36 29  1  1
 30 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 25 45  1  0
  3 46  1  0
  4 46  1  0
 21 46  1  0
 40 46  1  0
  5 47  1  0
 13 47  1  0
 26 47  1  0
 30 47  1  0
 48  6  1  1
 28 48  1  0
 29 48  1  0
 34 48  1  0
 41 49  1  0
 15 50  1  0
 35 50  2  0
 14 51  1  0
 43 51  2  0
 22 52  2  0
 41 52  1  0
 22 53  1  0
 42 53  2  0
 23 54  2  0
 37 54  1  0
 23 55  1  0
 42 55  1  0
 44 55  1  1
 27 56  1  1
 31 57  1  1
 32 58  1  1
 34 59  1  1
 35 60  1  0
 38 61  1  1
 40 62  1  0
 43 63  1  0
 45 64  2  0
 20 72  1  0
 21 73  1  0
 33 74  1  0
 44 74  1  0
 39 75  1  1
 65 77  1  0
 66 77  1  0
 67 77  2  0
 75 77  1  0
 68 78  1  0
 69 78  2  0
 72 78  1  0
 76 78  1  0
 70 79  1  0
 71 79  2  0
 73 79  1  0
 76 79  1  0
 16 80  1  0
 45 80  1  0
M  CHG  4  60  -1  63  -1  65  -1  66  -1
M  END
> <Source_Id>
CE5168

> <Synonyms>
24(R),25(R)-varanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
24(R),25(R)-varanoyl-CoA

> <Canonical_Smiles>
C[C@@H](CC[C@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC
C7(C)[C@H]6C[C@H](O)[C@@]45C

> <MMDid>
29842

> <Molecular_Formula>
C48H76N7O21P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1211.400594

$$$$

  SciTegic01210910592D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 24  1  1  1
  7 24  1  0
  2 25  1  0
 26 17  1  1
 18 26  1  0
 11 27  1  0
 17 27  1  0
 28  8  1  1
 24 28  1  0
 29  9  1  1
 30 19  1  1
 10 31  1  0
 25 31  1  0
 18 32  1  0
 33 20  1  1
 19 34  1  0
 12 35  1  0
 36 29  1  1
 30 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 25 45  1  0
  3 46  1  0
  4 46  1  0
 21 46  1  0
 40 46  1  0
  5 47  1  0
 13 47  1  0
 26 47  1  0
 30 47  1  0
 48  6  1  1
 28 48  1  0
 29 48  1  0
 34 48  1  0
 41 49  1  0
 15 50  1  0
 35 50  2  0
 14 51  1  0
 43 51  2  0
 22 52  2  0
 41 52  1  0
 22 53  1  0
 42 53  2  0
 23 54  1  0
 37 54  1  0
 23 55  1  0
 42 55  1  0
 44 55  1  1
 27 56  1  1
 31 57  2  0
 32 58  1  1
 34 59  1  1
 35 60  1  0
 38 61  1  1
 40 62  1  0
 43 63  1  0
 45 64  2  0
 20 72  1  0
 21 73  1  0
 33 74  1  0
 44 74  1  0
 39 75  1  1
 65 77  1  0
 66 77  1  0
 67 77  2  0
 75 77  1  0
 68 78  1  0
 69 78  2  0
 72 78  1  0
 76 78  1  0
 70 79  1  0
 71 79  2  0
 73 79  1  0
 76 79  1  0
 16 80  1  0
 45 80  1  0
M  CHG  5  54  -1  60  -1  63  -1  65  -1  66  -1
M  RAD  1  23   1
M  END
> <Source_Id>
CE5169

> <Synonyms>
24-oxo-25(R)-trihydroxycoprostanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
24-oxo-25(R)-trihydroxycoprostanoyl-CoA

> <Canonical_Smiles>
C[C@@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])N2[C][N-]c3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CCC7(
C)[C@H]6C[C@H](O)[C@@]45C

> <MMDid>
29843

> <Molecular_Formula>
C48H73N7O21P3S

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1208.37657

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  5  1  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  6 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  1  0
  9 14  1  4
  5 15  1  1
  7 16  1  0
  3 17  1  0
  9 17  1  0
M  CHG  2  10   1  11   1
M  END
> <Source_Id>
CE5236

> <Synonyms>
O2'-4a-cyclic-tetrahydrobiopterin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
O2'-4a-cyclic-tetrahydrobiopterin

> <Canonical_Smiles>
C[C@@H]1OC23NC(C[NH+]=C2NC(=[NH2+])N=C3O)[C@@H]1O

> <MMDid>
29844

> <Molecular_Formula>
C9H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
241.118588

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 20 24  2  0
 15 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 20 32  1  0
 21 33  1  1
 22 34  1  0
 23 35  2  0
 23 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 25 41  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
CE5239

> <Synonyms>
2-hydroxy-17beta-estradiol-4-S-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxy-17beta-estradiol-4-S-glutathione

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c3cc([O-])c(O)c4SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)[C@H]1CC[C@@H]2O

> <MMDid>
29845

> <Molecular_Formula>
C28H38N3O9S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
592.232329

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 20 24  2  0
 15 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 20 32  1  0
 21 33  2  0
 22 34  1  0
 23 35  2  0
 23 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 25 41  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
CE5240

> <Synonyms>
2-hydroxyestrone-4-S-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxyestrone-4-S-glutathione

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c3cc([O-])c(O)c4SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H]1CCC2=O

> <MMDid>
29846

> <Molecular_Formula>
C28H36N3O9S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
590.216679

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  2 13  1  0
 10 13  2  0
 14  3  1  1
 15  8  1  1
 14 15  1  0
 16  4  1  1
 14 16  1  0
  5 17  1  0
 18 12  1  1
 10 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 13 23  1  0
 15 23  1  0
 19 24  2  0
 23 25  2  0
 24 25  1  0
 18 26  1  0
 17 27  1  0
 28  1  1  1
  9 28  1  0
 16 28  1  0
 20 28  1  0
 17 29  1  1
 11 30  1  0
 26 30  2  0
 18 31  1  0
 21 31  2  0
 19 32  1  0
 20 33  1  1
 21 34  1  0
 22 35  2  0
 22 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 25 41  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
CE5241

> <Synonyms>
2-hydroxy-17beta-estradiol-1-S-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxy-17beta-estradiol-1-S-glutathione

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc([O-])c(O)c(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)c34)[C@H]1CC[C@@H]2O

> <MMDid>
29847

> <Molecular_Formula>
C28H38N3O9S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
592.232329

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  2 13  1  0
 10 13  2  0
 14  3  1  1
 15  8  1  1
 14 15  1  0
 16  4  1  1
 14 16  1  0
  5 17  1  0
 18 12  1  1
 10 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 13 23  1  0
 15 23  1  0
 19 24  2  0
 23 25  2  0
 24 25  1  0
 18 26  1  0
 17 27  1  0
 28  1  1  1
  9 28  1  0
 16 28  1  0
 20 28  1  0
 17 29  1  1
 11 30  1  0
 26 30  2  0
 18 31  1  0
 21 31  2  0
 19 32  1  0
 20 33  2  0
 21 34  1  0
 22 35  2  0
 22 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 25 41  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
CE5242

> <Synonyms>
2-hydroxyestrone-1-S-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxyestrone-1-S-glutathione

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4cc([O-])c(O)c(SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)c34)[C@@H]1CCC2=O

> <MMDid>
29848

> <Molecular_Formula>
C28H36N3O9S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
590.216679

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 15 24  2  0
 20 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 21 32  1  1
 22 33  1  0
 23 34  2  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 20 41  1  0
M  CHG  2  33  -1  35  -1
M  END
> <Source_Id>
CE5243

> <Synonyms>
4-hydroxy-17beta-estradiol-2-S-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxy-17beta-estradiol-2-S-glutathione

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c(O)c(O)c(SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=NCC(=O)[O-])O)cc34)[C@H]1CC[C@@H]2O

> <MMDid>
29849

> <Molecular_Formula>
C28H37N3O9S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
591.223955

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 15 24  2  0
 20 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 21 32  2  0
 22 33  1  0
 23 34  2  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 20 41  1  0
M  CHG  2  33  -1  35  -1
M  END
> <Source_Id>
CE5244

> <Synonyms>
4-hydroxyestrone-2-S-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxyestrone-2-S-glutathione

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c(O)c(O)c(SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)cc34)[C@@H]1CCC2=O

> <MMDid>
29850

> <Molecular_Formula>
C28H35N3O9S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
589.208305

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  9 15  1  0
  8 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 17 20  1  1
 16 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE5245

> <Synonyms>
2-hydroxy-17beta-estradiol sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxy-17beta-estradiol sulfate

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)O)c([O-])cc34)[C@H]1CC[C@@H]2O

> <MMDid>
29851

> <Molecular_Formula>
C18H23O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.120987

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 16 19  1  1
 17 20  1  0
 15 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  2  20  -1  21  -1
M  END
> <Source_Id>
CE5246

> <Synonyms>
4-hydroxy-17beta-estradiol sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxy-17beta-estradiol sulfate

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c([O-])c(OS(=O)(=O)[O-])ccc34)[C@H]1CC[C@@H]2O

> <MMDid>
29852

> <Molecular_Formula>
C18H22O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
366.112613

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  9 15  1  0
  8 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 17 20  2  0
 16 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE5247

> <Synonyms>
2-hydroxyestrone sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-hydroxyestrone sulfate

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)c([O-])cc34)[C@@H]1CCC2=O

> <MMDid>
29853

> <Molecular_Formula>
C18H21O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
365.105337

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 15 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  2  20  -1  21  -1
M  END
> <Source_Id>
CE5248

> <Synonyms>
4-hydroxyestrone sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-hydroxyestrone sulfate

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c([O-])c(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

> <MMDid>
29854

> <Molecular_Formula>
C18H20O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
364.096963

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  1  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  2  0
 16 20  1  1
 17 21  2  0
M  END
> <Source_Id>
CE5249

> <Synonyms>
17beta-estradiol-3,4-quinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17beta-estradiol-3,4-quinone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C3C=CC(=O)C4=O)[C@H]1CC[C@@H]2O

> <MMDid>
29855

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  1  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  1  1
M  END
> <Source_Id>
CE5250

> <Synonyms>
17beta-estradiol-2,3-quinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17beta-estradiol-2,3-quinone

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C(=O)C=C34)[C@H]1CC[C@@H]2O

> <MMDid>
29856

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  1  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
M  END
> <Source_Id>
CE5251

> <Synonyms>
estrone-3,4-quinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
estrone-3,4-quinone

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O

> <MMDid>
29857

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.141245

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  1  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
M  END
> <Source_Id>
CE5252

> <Synonyms>
estrone-2,3-quinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
estrone-2,3-quinone

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(=O)C=C34)[C@@H]1CCC2=O

> <MMDid>
29858

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.141245

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 20  1  1
 17 21  1  0
M  CHG  2  19  -1  21  -1
M  END
> <Source_Id>
CE5253

> <Synonyms>
17beta-estradiol-3,4-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17beta-estradiol-3,4-semiquinone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c([O-])c([O-])ccc34)[C@@H]1CC[C@H]2O

> <MMDid>
29859

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
286.155797

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
M  CHG  2  19  -1  20  -1
M  END
> <Source_Id>
CE5254

> <Synonyms>
17beta-estradiol-2,3-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17beta-estradiol-2,3-semiquinone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc([O-])c([O-])cc34)[C@@H]1CC[C@H]2O

> <MMDid>
29860

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
286.155797

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
M  CHG  2  19  -1  21  -1
M  END
> <Source_Id>
CE5255

> <Synonyms>
estrone-3,4-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
estrone-3,4-semiquinone

> <Canonical_Smiles>
C[C@@]12CC[C@@H]3[C@H](CCc4c([O-])c([O-])ccc34)[C@H]1CCC2=O

> <MMDid>
29861

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
284.140147

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
M  CHG  2  19  -1  20  -1
M  END
> <Source_Id>
CE5256

> <Synonyms>
estrone-2,3-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
estrone-2,3-semiquinone

> <Canonical_Smiles>
C[C@@]12CC[C@@H]3[C@H](CCc4cc([O-])c([O-])cc34)[C@H]1CCC2=O

> <MMDid>
29862

> <Molecular_Formula>
C18H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
284.140147

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  3  6  1  0
  5  6  2  0
  2  7  1  0
  5  8  1  0
  7  8  1  0
  4  9  1  0
  7 10  2  0
  8 11  2  0
M  CHG  1   9   1
M  END
> <Source_Id>
CE5276

> <Synonyms>
dopamine o-quinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dopamine o-quinone

> <Canonical_Smiles>
[NH3+]CCC1=CC(=O)C(=O)C=C1

> <MMDid>
29863

> <Molecular_Formula>
C8H10NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
152.071703

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  2  9  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
M  RAD  1  10   1
M  END
> <Source_Id>
CE5277

> <Synonyms>
aminochrome o-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
aminochrome o-semiquinone

> <Canonical_Smiles>
Oc1cc2NCCc2cc1[O]

> <MMDid>
29864

> <Molecular_Formula>
C8H8NO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.055504

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  3  5  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  7  8  2  0
  6  9  1  1
  5 10  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
M  CHG  1  12  -1
M  RAD  1  11   1
M  END
> <Source_Id>
CE5278

> <Synonyms>
dopachrome o-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dopachrome o-semiquinone

> <Canonical_Smiles>
OC(=O)[C@H]1Cc2cc([O])c([O-])cc2N1

> <MMDid>
29865

> <Molecular_Formula>
C9H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.03696

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  8 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
 13 16  1  1
 14 17  2  0
 14 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
CE5305
CE5317

> <Synonyms>
3(S),6(R)-dihydroxy-tetradec-8Z-enoate
3(S),6(S)-dihydroxy-tetradec-8Z-enoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3(S),6(R)-dihydroxy-tetradec-8Z-enoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CC[C@H](O)CC(=O)[O-]

> <MMDid>
29866

> <Molecular_Formula>
C14H25O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
257.174736

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  1
 15 18  1  1
 16 19  2  0
 16 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE5306
CE5318

> <Synonyms>
3(S),8(R)-dihydroxy-6E,10Z-hexadecadienoate
3(S),8(S)-dihydroxy-6E,10Z-hexadecadienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3(S),8(R)-dihydroxy-6E,10Z-hexadecadienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCC[C@H](O)CC(=O)[O-]

> <MMDid>
29867

> <Molecular_Formula>
C16H27O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
283.190386

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  1
 17 20  2  0
 18 21  2  0
 18 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE5307
CE5319

> <Synonyms>
3-oxo-10(R)-hydroxy-octadeca-6E,8E,12Z-trienoate
3-oxo-10(S)-hydroxy-octadeca-6E,8E,12Z-trienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-oxo-10(R)-hydroxy-octadeca-6E,8E,12Z-trienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC(=O)[O-]

> <MMDid>
29868

> <Molecular_Formula>
C18H27O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
307.190386

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  8 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
 13 16  2  0
 14 17  2  0
 14 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
CE5308
CE5320

> <Synonyms>
3-oxo-6(R)-hydroxy-tetradec-8-cis-enoate
3-oxo-6(S)-hydroxy-tetradec-8Z-enoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-oxo-6(R)-hydroxy-tetradec-8-cis-enoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CCC(=O)CC(=O)[O-]

> <MMDid>
29869

> <Molecular_Formula>
C14H23O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
255.159086

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  1
 15 18  2  0
 16 19  2  0
 16 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE5309
CE5321

> <Synonyms>
3-oxo-8(R)-hydroxy-hexadeca-6E,10Z-dienoate
3-oxo-8(S)-hydroxy-hexadeca-6E,10Z-dienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-oxo-8(R)-hydroxy-hexadeca-6E,10Z-dienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCCC(=O)CC(=O)[O-]

> <MMDid>
29870

> <Molecular_Formula>
C16H25O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
281.174736

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
CE5310
CE5322

> <Synonyms>
4(R)-hydroxy-dodec-6Z-enoate
4(S)-hydroxy-dodec-6Z-enoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
4(R)-hydroxy-dodec-6Z-enoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CCC(=O)[O-]

> <MMDid>
29871

> <Molecular_Formula>
C12H21O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
213.148521

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  0
 14 17  2  0
M  CHG  1  16  -1
M  END
> <Source_Id>
CE5311
CE5323

> <Synonyms>
6(R)-hydroxy-tetradeca-2E,4E,8Z-trienoate
6(S)-hydroxy-tetradeca-2E,4E,8Z-trienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6(R)-hydroxy-tetradeca-2E,4E,8Z-trienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CC(=O)[O-]

> <MMDid>
29872

> <Molecular_Formula>
C14H21O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
237.148521

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  2  0
 14 17  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
CE5312
CE5324

> <Synonyms>
6(R)-hydroxy-tetradeca-2E,8Z-dienoate
6(S)-hydroxy-tetradeca-2E,8Z-dienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6(R)-hydroxy-tetradeca-2E,8Z-dienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CCC=CC(=O)[O-]

> <MMDid>
29873

> <Molecular_Formula>
C14H23O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
239.164171

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  2  0
 14 17  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
CE5313
CE5325

> <Synonyms>
6(R)-hydroxy-tetradeca-4E,8Z-dienoate
6(S)-hydroxy-tetradeca-4E,8Z-dienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
6(R)-hydroxy-tetradeca-4E,8Z-dienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCCC(=O)[O-]

> <MMDid>
29874

> <Molecular_Formula>
C14H23O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
239.164171

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE5314
CE5326

> <Synonyms>
8(R)-hydroxy-hexadeca-2E,4E,6E,10Z-tetraenoate
8(S)-hydroxy-hexadeca-2E,4E,6E,10Z-tetraenoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8(R)-hydroxy-hexadeca-2E,4E,6E,10Z-tetraenoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CC=CC(=O)[O-]

> <MMDid>
29875

> <Molecular_Formula>
C16H23O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
263.164171

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE5315
CE5327

> <Synonyms>
8(R)-hydroxy-hexadeca-2E,6E,10Z-trienoate
8(S)-hydroxy-hexadeca-2E,6E,10Z-trienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8(R)-hydroxy-hexadeca-2E,6E,10Z-trienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCCC=CC(=O)[O-]

> <MMDid>
29876

> <Molecular_Formula>
C16H25O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
265.179821

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE5316
CE5328

> <Synonyms>
8(R)-hydroxy-hexadeca-4E,6E,10Z-trienoate
8(S)-hydroxy-hexadeca-4E,6E-10Z-trienoate

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
8(R)-hydroxy-hexadeca-4E,6E,10Z-trienoate

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)[O-]

> <MMDid>
29877

> <Molecular_Formula>
C16H25O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
265.179821

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 17 18  1  0
 19 20  1  0
 14 27  1  0
 15 27  1  0
 16 28  1  0
 21 28  1  0
 21 29  1  0
 22 29  1  0
 30 23  1  1
 17 31  1  0
 22 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 24 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 25 45  2  0
 37 45  1  0
 25 46  1  0
 38 46  2  0
 26 47  2  0
 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
 27 49  1  1
 28 50  2  0
 29 51  1  1
 31 52  1  0
 32 53  2  0
 34 54  1  1
 36 55  1  0
 39 56  1  0
 23 64  1  0
 24 65  1  0
 30 66  1  0
 40 66  1  0
 35 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 20 72  1  0
 32 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE5329
CE5344

> <Synonyms>
3(S),12(S)-dihydroxy-5-oxo-eicosa-8E,10E,14Z-trienoyl-CoA
3(S),12(R)-dihydroxy-5-oxo-eicosa-8E,10E,14Z-trienoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3(S),12(S)-dihydroxy-5-oxo-eicosa-8E,10E,14Z-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29878

> <Molecular_Formula>
C41H62N7O20P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1097.296129

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 17 18  1  0
 19 20  1  0
 14 27  1  0
 15 27  1  0
 16 28  1  0
 21 28  1  0
 21 29  1  0
 22 29  1  0
 30 23  1  1
 17 31  1  0
 22 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 24 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 25 45  2  0
 37 45  1  0
 25 46  1  0
 38 46  2  0
 26 47  2  0
 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
 27 49  1  1
 28 50  2  0
 29 51  2  0
 31 52  1  0
 32 53  2  0
 34 54  1  1
 36 55  1  0
 39 56  1  0
 23 64  1  0
 24 65  1  0
 30 66  1  0
 40 66  1  0
 35 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 20 72  1  0
 32 72  1  0
M  CHG  6  21  -1  22  -1  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE5331
CE5345

> <Synonyms>
3,5-dioxo-12(S)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA
3,5-dioxo-12(R)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3,5-dioxo-12(S)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)[CH-]C(=O)[CH-]C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29879

> <Molecular_Formula>
C41H58N7O20P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
1093.263731

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 17 18  1  0
 19 20  1  0
 14 26  1  0
 15 26  1  0
 16 27  1  0
 21 27  1  0
 28 22  1  1
 17 29  1  0
 21 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 23 39  1  0
 34 39  1  0
 35 40  1  0
 19 41  1  0
 29 41  2  0
 18 42  1  0
 37 42  2  0
 24 43  2  0
 35 43  1  0
 24 44  1  0
 36 44  2  0
 25 45  2  0
 31 45  1  0
 25 46  1  0
 36 46  1  0
 38 46  1  1
 26 47  1  1
 27 48  2  0
 29 49  1  0
 30 50  2  0
 32 51  1  1
 34 52  1  0
 37 53  1  0
 22 61  1  0
 23 62  1  0
 28 63  1  0
 38 63  1  0
 33 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 20 69  1  0
 30 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5337
CE5346

> <Synonyms>
3-oxo-10(S)-hydroxy-octadeca-6E,8E,12Z-trienoyl-CoA
3-oxo-10(R)-hydroxy-octadeca-6E,8E,12Z-trienoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-oxo-10(S)-hydroxy-octadeca-6E,8E,12Z-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29880

> <Molecular_Formula>
C39H58N7O19P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1053.269914

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 20 21  1  0
 22 23  1  0
 15 28  1  0
 16 28  1  0
 17 29  1  0
 18 29  1  0
 30 24  1  1
 20 31  1  0
 19 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 26 45  2  0
 37 45  1  0
 26 46  1  0
 38 46  2  0
 27 47  2  0
 33 47  1  0
 27 48  1  0
 38 48  1  0
 40 48  1  1
 28 49  1  1
 29 50  2  0
 31 51  1  0
 32 52  2  0
 34 53  1  1
 36 54  1  0
 39 55  1  0
 24 63  1  0
 25 64  1  0
 30 65  1  0
 40 65  1  0
 35 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 23 71  1  0
 32 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE5341
CE5347

> <Synonyms>
5-oxo-12(S)-hydroxy-eicosa-2E,8E,10E,14Z-tetraenoyl-CoA
5-oxo-12(R)-hydroxy-eicosa-2E,8E,10E,14Z-tetraenoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-oxo-12(S)-hydroxy-eicosa-2E,8E,10E,14Z-tetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29881

> <Molecular_Formula>
C41H60N7O19P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1079.285564

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 20 21  1  0
 22 23  1  0
 15 28  1  0
 16 28  1  0
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 18 29  1  0
 30 24  1  1
 20 31  1  0
 19 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 26 45  2  0
 37 45  1  0
 26 46  1  0
 38 46  2  0
 27 47  2  0
 33 47  1  0
 27 48  1  0
 38 48  1  0
 40 48  1  1
 28 49  1  1
 29 50  2  0
 31 51  1  0
 32 52  2  0
 34 53  1  1
 36 54  1  0
 39 55  1  0
 24 63  1  0
 25 64  1  0
 30 65  1  0
 40 65  1  0
 35 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 23 71  1  0
 32 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE5342
CE5348

> <Synonyms>
5-oxo-12(S)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA
5-oxo-12(R)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-oxo-12(S)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29882

> <Molecular_Formula>
C41H62N7O19P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1081.301214

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5343

> <Synonyms>
6,7-dihydro-5-oxo-12-epi-leukotriene B

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6,7-dihydro-5-oxo-12-epi-leukotriene B

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\CCC(=O)CCCC(=O)[O-]

> <MMDid>
29883

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5349

> <Synonyms>
5-oxo-6E-12-epi-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-oxo-6E-12-epi-leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\C(=O)CCCC(=O)[O-]

> <MMDid>
29884

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5350

> <Synonyms>
6,7-dihydro-12-epi-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
6,7-dihydro-12-epi-leukotriene B4

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\CC[C@@H](O)CCCC(=O)[O-]

> <MMDid>
29885

> <Molecular_Formula>
C20H33O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
337.237336

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  2  0
  6  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
CE5456

> <Synonyms>
alpha-hydroxyisocaproic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-hydroxyisocaproic acid

> <Canonical_Smiles>
CC(C)CC(O)C(=O)[O-]

> <MMDid>
29886

> <Molecular_Formula>
C6H11O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
131.070271

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  2  24  -1  26  -1
M  END
> <Source_Id>
CE5525

> <Synonyms>
12-oxo-20-carboxy-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-20-carboxy-leukotriene B4

> <Canonical_Smiles>
O[C@H](CCCC(=O)[O-])C=CC=CC=CC(=O)CC=CCCCCC(=O)[O-]

> <MMDid>
29887

> <Molecular_Formula>
C20H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
362.171842

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 17 18  1  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 23 20  1  1
 14 24  1  0
 25 15  1  1
 24 25  1  0
 18 26  1  0
 16 27  1  0
 19 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 19 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 21 34  2  0
 24 35  1  1
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 20 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE5531

> <Synonyms>
12-oxo-c-LTB3

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-c-LTB3

> <Canonical_Smiles>
CCCCCC=CCC(=O)CC=CC=C[C@H](SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)[C@H](O)CCCC(=O)[O-]

> <MMDid>
29888

> <Molecular_Formula>
C30H44N3O10S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
638.273096

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  3  6  2  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  0
  5  9  1  0
  1 10  1  0
  4 10  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
M  END
> <Source_Id>
CE5536

> <Synonyms>
adrenochrome

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
adrenochrome

> <Canonical_Smiles>
CN1CC(O)C2=CC(=O)C(=O)C=C12

> <MMDid>
29889

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  6  7  1  0
  3  8  1  0
  4  8  1  0
  3  9  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  8 12  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
CE5538

> <Synonyms>
noradrenochrome

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
noradrenochrome

> <Canonical_Smiles>
OC1C[NH+]=C2CC(=O)C(=O)C=C12

> <MMDid>
29890

> <Molecular_Formula>
C8H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
166.050968

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  3  6  2  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  7  8  2  0
  4  9  1  0
  5  9  1  0
  1 10  1  0
  4 10  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
M  CHG  1  10   1
M  RAD  1  11   1
M  END
> <Source_Id>
CE5541

> <Synonyms>
adrenochrome o-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
adrenochrome o-semiquinone

> <Canonical_Smiles>
C[NH+]1CC(O)c2cc([O])c(O)cc12

> <MMDid>
29891

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
181.074443

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  6  7  2  0
  3  8  1  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  CHG  1   9   1
M  RAD  1  10   1
M  END
> <Source_Id>
CE5542

> <Synonyms>
noradrenochrome o-semiquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
noradrenochrome o-semiquinone

> <Canonical_Smiles>
OC1C[NH2+]c2cc(O)c([O])cc12

> <MMDid>
29892

> <Molecular_Formula>
C8H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
167.058793

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  7  1  0
  1  8  1  0
  4  9  2  0
  7  9  1  0
  3 10  1  0
 11  6  1  1
  4 12  1  0
  2 13  1  0
  5 14  1  0
 12 15  2  0
  7 16  2  0
 15 16  1  0
 11 17  1  0
  8 18  1  0
 10 19  1  1
  8 20  1  1
  5 21  1  0
 17 21  2  0
  9 22  1  0
 10 22  1  0
 11 23  1  0
 13 23  2  0
 12 24  1  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
  6 34  1  0
 16 34  1  0
M  CHG  3  24  -1  25  -1  27  -1
M  END
> <Source_Id>
CE5544

> <Synonyms>
5-S-glutathionyl-dopachrome hydroquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-S-glutathionyl-dopachrome hydroquinone

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1c(O)c([O-])cc2N[C@H](Cc12)C(=O)O)C(=NCC(=O)[O-])O)[O-])C(=O)O

> <MMDid>
29893

> <Molecular_Formula>
C19H21N4O10S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
497.096195

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  8  1  0
  1  9  1  0
  5 10  2  0
  8 10  1  0
 11  7  1  1
  5 12  1  0
  2 13  1  0
  6 14  1  0
 12 15  2  0
  8 16  2  0
 15 16  1  0
 11 17  1  0
  9 18  1  0
  9 19  1  1
  4 20  1  0
 10 20  1  0
  6 21  1  0
 17 21  2  0
 11 22  1  0
 13 22  2  0
 12 23  1  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  2  0
 18 30  1  0
  7 31  1  0
 16 31  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE5545

> <Synonyms>
5-S-glutathionyl-aminochrome reduced

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-S-glutathionyl-aminochrome reduced

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1c(O)c([O-])cc2NCCc12)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29894

> <Molecular_Formula>
C18H23N4O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
455.123113

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  8  1  0
  9  7  1  1
  4 10  2  0
  4 11  1  0
  6 12  1  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  2  0
 15 17  2  0
 16 17  1  0
  9 18  1  0
  8 19  1  0
  8 20  1  1
  5 21  1  0
 18 21  2  0
  9 22  1  0
 13 22  2  0
  1 23  1  0
  6 23  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  2  0
 14 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  2  0
 19 32  1  0
  7 33  1  0
 17 33  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5546

> <Synonyms>
5-S-glutathionyl-adrenochrome hydroquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-S-glutathionyl-adrenochrome hydroquinone

> <Canonical_Smiles>
CN1CC(O)c2c(SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)c(O)c([O-])cc12

> <MMDid>
29895

> <Molecular_Formula>
C19H25N4O9S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
485.133678

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  7  1  0
  3  8  2  0
  9  6  1  1
  3 10  1  0
  4 11  1  0
  2 12  1  0
  5 13  1  0
  8 14  1  0
 11 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
  9 17  1  0
  7 18  1  0
  7 19  1  1
  4 20  1  0
  8 20  1  0
  5 21  1  0
 17 21  2  0
  9 22  1  0
 12 22  2  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  2  0
 13 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
  6 32  1  0
 16 32  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE5547

> <Synonyms>
5-S-glutathionyl-noradrenochrome hydroquinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-S-glutathionyl-noradrenochrome hydroquinone

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1c(O)c([O-])cc2NCC(O)c12)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
29896

> <Molecular_Formula>
C18H23N4O9S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
471.118028

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 15  1  1  1
  4 15  1  0
 16  5  1  1
 14 16  1  0
 10 17  1  0
 14 17  1  0
 18  6  1  1
 19  7  1  1
 15 19  1  0
 20  8  1  1
 18 20  1  0
 21 11  1  1
 18 21  1  0
  9 22  1  0
  2 23  1  0
 12 23  1  0
 16 23  1  0
 21 23  1  0
 24  3  1  1
 13 24  1  0
 19 24  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 17 30  1  1
 27 31  1  0
 28 31  2  0
 29 31  2  0
 30 31  1  0
M  CHG  2  26  -1  27  -1
M  END
> <Source_Id>
CE5558

> <Synonyms>
sulfolithocholate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
sulfolithocholate

> <Canonical_Smiles>
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CCC4(C)[C@H]3CC[C@@]12C)OS(=O)(=O)[O-]

> <MMDid>
29897

> <Molecular_Formula>
C24H38O6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
454.237813

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 16  1  1  1
  4 16  1  0
 17  5  1  1
 14 17  1  0
 10 18  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
 16 20  1  0
 21  8  1  1
 19 21  1  0
 22 11  1  1
 19 22  1  0
  9 23  1  0
 15 24  1  0
  2 25  1  0
 12 25  1  0
 17 25  1  0
 22 25  1  0
 26  3  1  1
 13 26  1  0
 20 26  1  0
 21 26  1  0
 15 27  1  0
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 18 34  1  1
 31 35  1  0
 32 35  2  0
 33 35  2  0
 34 35  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
CE5559

> <Synonyms>
sulfolithocholyglycine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
sulfolithocholyglycine

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)[O-])[O-])[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](CCC4(C)[C@@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
29898

> <Molecular_Formula>
C26H41NO7S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
511.259277

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 16  1  1  1
  4 16  1  0
 17  5  1  1
 14 17  1  0
 10 18  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
 16 20  1  0
 21  8  1  1
 19 21  1  0
 22 11  1  1
 19 22  1  0
  9 23  1  0
 15 24  1  0
  2 25  1  0
 12 25  1  0
 17 25  1  0
 22 25  1  0
 26  3  1  1
 13 26  1  0
 20 26  1  0
 21 26  1  0
 15 27  1  0
 23 27  2  0
 18 28  1  1
 23 29  1  0
 24 30  2  0
 24 31  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
CE5560

> <Synonyms>
glycolithocholate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
glycolithocholate

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)[O-])[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CCC4(C)[C@@H]3CC[C@]12C

> <MMDid>
29899

> <Molecular_Formula>
C26H42NO4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
432.310835

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
M  CHG  3   8   1   9   1  10   1
M  END
> <Source_Id>
CE5586

> <Synonyms>
dehydrospermidine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dehydrospermidine

> <Canonical_Smiles>
[NH3+]CCCC=[NH+]CCC[NH3+]

> <MMDid>
29900

> <Molecular_Formula>
C7H20N3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
146.167369

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  6 11  1  0
  9 12  1  1
  7 13  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
M  CHG  2  11   1  12   1
M  END
> <Source_Id>
CE5588

> <Synonyms>
deoxyhypusine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
deoxyhypusine

> <Canonical_Smiles>
[NH3+]CCCCNCCCC[C@@H]([NH3+])C(=O)O

> <MMDid>
29901

> <Molecular_Formula>
C10H25N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
219.195775

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  6  1  0
  4  6  2  0
  5  7  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  8  9  2  0
  1 11  1  0
  7 11  1  0
 10 11  1  0
  3 12  1  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
M  END
> <Source_Id>
CE5626

> <Synonyms>
salsolinol 1-carboxylate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
salsolinol 1-carboxylate

> <Canonical_Smiles>
CC1(NCCc2cc(O)c(O)cc12)C(=O)O

> <MMDid>
29902

> <Molecular_Formula>
C11H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.084459

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  7  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  1 12  1  0
  8 12  1  0
 11 12  1  0
  4 13  1  0
 12 13  1  0
  9 14  1  0
 11 15  2  0
 11 16  1  0
  2 17  1  0
 10 17  1  0
M  END
> <Source_Id>
CE5627

> <Synonyms>
salsoline-1-carboxylate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
salsoline-1-carboxylate

> <Canonical_Smiles>
COc1cc2c(CCNC2(C)C(=O)O)cc1O

> <MMDid>
29903

> <Molecular_Formula>
C12H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.100109

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  6  1  0
  2  7  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  3 11  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
CE5629

> <Synonyms>
1,2-dehydrosalsolinol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1,2-dehydrosalsolinol

> <Canonical_Smiles>
CC1=[NH+]CCc2cc(O)c(O)cc12

> <MMDid>
29904

> <Molecular_Formula>
C10H12NO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
178.087353

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 11  2  0
 10 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE5653

> <Synonyms>
4-oxo-9-cis-retinoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-oxo-9-cis-retinoate

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)[O-])C)C=CC1=C(C)CCC(=O)C1(C)C

> <MMDid>
29905

> <Molecular_Formula>
C20H25O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.179821

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 16  1  0
 15 17  1  0
 20  1  1  1
 10 20  1  0
 12 20  1  0
 21  2  1  1
 11 21  1  0
 14 21  1  0
  3 22  1  0
 13 22  1  0
 19 22  1  0
  4 23  1  0
  5 24  1  0
 23 24  2  0
 15 25  1  0
 18 25  1  0
 18 26  2  0
 23 26  1  0
 24 27  1  0
 25 27  2  0
  6 28  1  0
 16 28  1  0
 17 28  1  0
 19 29  1  0
 26 30  1  0
 27 31  1  0
 28 31  1  0
M  END
> <Source_Id>
CE5655

> <Synonyms>
13'-hydroxy-gama-tocopherol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-hydroxy-gama-tocopherol

> <Canonical_Smiles>
CC(CO)CCC[C@H](C)CCC[C@H](C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

> <MMDid>
29906

> <Molecular_Formula>
C28H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.360345

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3 10  1  0
  5 10  1  0
 11  7  1  1
  4 12  1  0
 11 14  1  0
 14 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
  8 20  2  0
 16 20  1  0
  8 21  1  0
 17 21  2  0
  9 22  2  0
 13 22  1  0
  9 23  1  0
 17 23  1  0
 18 23  1  1
 12 24  2  0
 14 25  1  1
 15 26  1  1
  7 29  1  0
 11 30  1  0
 18 30  1  0
 12 31  1  0
 27 32  1  0
 28 32  2  0
 29 32  1  0
 31 32  1  0
  6 33  1  0
 10 34  1  0
 33 34  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
CE5656

> <Synonyms>
lipoyl-AMP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
lipoyl-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OC(=O)CCCCC4CCSS4)[C@H](O)[C@@H]3O

> <MMDid>
29907

> <Molecular_Formula>
C18H25N5O8PS2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
534.08767

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE5661

> <Synonyms>
15-oxo-lipoxin A4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-oxo-lipoxin A4

> <Canonical_Smiles>
CCCCCC(=O)C=CC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)[O-]

> <MMDid>
29908

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE5662

> <Synonyms>
13,14-dihydro-15-oxo-lipoxin A4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13,14-dihydro-15-oxo-lipoxin A4

> <Canonical_Smiles>
CCCCCC(=O)CCC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)[O-]

> <MMDid>
29909

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE5663

> <Synonyms>
13,14-dihydro- lipoxin A4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13,14-dihydro- lipoxin A4

> <Canonical_Smiles>
CCCCC[C@@H](O)CCC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)[O-]

> <MMDid>
29910

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  2  9  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
CE5665

> <Synonyms>
leukoaminochrome

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
leukoaminochrome

> <Canonical_Smiles>
Oc1cc2CCNc2cc1O

> <MMDid>
29911

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 21 16  1  1
 17 21  1  0
 19 22  1  0
 20 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 23 26  2  0
 22 28  1  0
 23 28  1  0
 21 29  1  0
 27 29  1  0
M  END
> <Source_Id>
CE5700

> <Synonyms>
12-hydroperoxyeicosatetraenoate glyceryl ester

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-hydroperoxyeicosatetraenoate glyceryl ester

> <Canonical_Smiles>
CCCCCC=CC[C@H](OO)C=CC=CCC=CCCCC(=O)OC(CO)CO

> <MMDid>
29912

> <Molecular_Formula>
C23H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.26684

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE5705

> <Synonyms>
8-hydroxyeicosatetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
8-hydroxyeicosatetraenoate

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)[O-]

> <MMDid>
29913

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 17  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 19 10  1  1
 20 13  1  1
 19 20  1  0
 14 21  1  0
 19 21  1  0
 14 22  1  0
 20 22  1  0
 11 23  1  0
 15 24  1  0
 16 25  1  0
 17 26  2  0
 21 27  2  0
 22 28  1  1
 23 29  2  0
 18 30  1  0
 23 30  1  0
M  END
> <Source_Id>
CE5708

> <Synonyms>
15-oxo-Prostaglandin E2 glyceryl ester

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-oxo-Prostaglandin E2 glyceryl ester

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)OC(CO)CO

> <MMDid>
29914

> <Molecular_Formula>
C23H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.246105

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  1  0
  7 14  1  0
 13 15  1  0
 17  1  1  1
  8 17  1  0
 10 17  1  0
 18  2  1  1
  9 18  1  0
 11 18  1  0
  3 19  1  0
  4 20  1  0
 19 20  2  0
 13 21  1  0
 16 21  1  0
 16 22  2  0
 19 22  1  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
  5 25  1  0
 14 25  1  0
 15 25  1  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  0
 25 29  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE5718

> <Synonyms>
11'-carboxy-gama-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11'-carboxy-gama-chromanol

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)CCC(=O)O)CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1

> <MMDid>
29915

> <Molecular_Formula>
C25H39O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
403.284286

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
 15  1  1  1
  8 15  1  0
  9 15  1  0
 16  2  1  1
 10 16  1  0
  3 17  1  0
  4 18  1  0
 17 18  2  0
 11 19  1  0
 14 19  1  0
 14 20  2  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 16 22  1  0
  5 23  1  0
 12 23  1  0
 13 23  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 21 27  1  0
 23 27  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5719

> <Synonyms>
9'-carboxy-gama-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9'-carboxy-gama-chromanol

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)C(=O)O)CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1

> <MMDid>
29916

> <Molecular_Formula>
C23H35O4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
375.252986

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  5 10  1  0
  9 11  1  0
 13  1  1  1
  6 13  1  0
  7 13  1  0
  2 14  1  0
  3 15  1  0
 14 15  2  0
  9 16  1  0
 12 16  1  0
 12 17  2  0
 14 17  1  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
  4 20  1  0
 10 20  1  0
 11 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE5721

> <Synonyms>
7'-carboxy-gama-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7'-carboxy-gama-chromanol

> <Canonical_Smiles>
C[C@H](CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1)CCC(=O)O

> <MMDid>
29917

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  8  1  0
  7  9  1  0
 11  1  1  1
  6 11  1  0
  2 12  1  0
  3 13  1  0
 12 13  2  0
  7 14  1  0
 10 14  1  0
 10 15  2  0
 12 15  1  0
 13 16  1  0
 14 16  2  0
 11 17  1  0
  4 18  1  0
  8 18  1  0
  9 18  1  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
CE5723

> <Synonyms>
5'-carboxy-gama-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5'-carboxy-gama-chromanol

> <Canonical_Smiles>
C[C@H](CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1)C(=O)O

> <MMDid>
29918

> <Molecular_Formula>
C18H25O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
305.174736

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 17  1  0
 12 17  1  0
 18 10  1  1
 19 13  1  1
 18 19  1  0
 16 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 11 22  1  0
 14 23  1  0
 22 23  2  0
 15 24  1  0
 17 25  2  0
 20 26  2  0
 21 27  1  1
 22 28  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
CE5724

> <Synonyms>
15-oxo-Prostaglandin E2 ethanolamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-oxo-Prostaglandin E2 ethanolamide

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CC=CCCCC(=[NH+]CCO)O

> <MMDid>
29919

> <Molecular_Formula>
C22H36NO5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
394.259898

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 17  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 19 10  1  1
 20 13  1  1
 19 20  1  0
 14 21  1  0
 19 21  1  0
 14 22  1  0
 20 22  1  0
 11 23  1  0
 15 24  1  0
 17 25  1  1
 18 26  1  1
 21 27  2  0
 22 28  1  1
 23 29  2  0
 16 30  1  0
 23 30  1  0
M  END
> <Source_Id>
CE5726

> <Synonyms>
Prostaglandin PGE2 1-glyceryl ester

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Prostaglandin PGE2 1-glyceryl ester

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CC=CCCCC(=O)OC[C@H](O)CO

> <MMDid>
29920

> <Molecular_Formula>
C23H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.261755

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 11  2  0
 10 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 17 26  1  0
 18 26  1  0
 18 27  2  0
 19 28  2  0
 20 29  1  1
 21 30  1  1
 22 31  1  1
 24 32  2  0
 24 33  1  0
 19 34  1  0
 25 34  1  0
 23 35  1  0
 25 35  1  0
M  CHG  1  33  -1
M  END
> <Source_Id>
CE5757

> <Synonyms>
4-oxo-9-cis-retinoyl-beta-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-oxo-9-cis-retinoyl-beta-glucuronide

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-])C)C=CC2=C(C)CCC(=O)C2(C)C

> <MMDid>
29921

> <Molecular_Formula>
C26H33O9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
489.211911

$$$$

  SciTegic01210910592D

 79 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
  1 25  1  0
  2 25  1  0
 13 25  1  0
  3 26  1  0
  4 26  1  0
 27  5  1  1
 14 28  1  0
 19 28  2  0
 15 29  1  0
 20 29  2  0
 16 30  1  0
 21 30  2  0
  9 31  2  0
 28 31  1  0
 10 32  2  0
 31 32  1  0
 33 11  1  1
 34 13  1  1
 35 14  1  1
 36 15  1  1
 37 16  1  1
 38 17  1  1
 17 39  1  0
 18 40  1  0
 22 41  1  0
 26 42  1  0
 33 43  1  0
 27 44  1  0
 35 45  1  0
 34 46  1  0
 36 47  1  0
 37 48  1  0
 38 49  1  0
 42 50  1  0
 18 51  1  0
 39 52  2  0
 43 53  2  0
 20 54  1  0
 23 54  2  0
 21 55  1  0
 24 55  2  0
 19 56  1  0
 32 56  1  0
 22 57  1  0
 50 57  2  0
 23 58  1  0
 29 58  1  0
 24 59  1  0
 30 59  1  0
 27 60  1  0
 45 60  2  0
 38 61  1  0
 40 61  2  0
 36 62  1  0
 41 62  2  0
 33 63  1  0
 46 63  2  0
 34 64  1  0
 47 64  2  0
 35 65  1  0
 48 65  2  0
 37 66  1  0
 49 66  2  0
 42 67  1  1
 44 67  2  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 43 71  1  0
 44 72  1  0
 45 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
  6 79  1  0
 12 79  1  0
M  CHG  3  51   1  52   1  53   1
M  END
> <Source_Id>
CE5781

> <Synonyms>
neuromedin C

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin C

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](C)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](Cc4cnc[nH]4)N=C(O)[C@H](CC(=[NH2+])O)N=C(O)C[NH3+])C(C)C)C(=[NH2+])O

> <MMDid>
29922

> <Molecular_Formula>
C50H76N17O11S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
17

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1122.564741

$$$$

  SciTegic01210910592D

116121  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
 13 14  2  0
 15 17  1  0
 16 18  1  0
  7 19  1  0
  8 20  2  0
  9 21  1  0
 10 22  2  0
 11 23  1  0
 12 24  2  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 30  1  0
 18 31  1  0
 29 32  1  0
 42  1  1  1
 43  2  1  1
 44  3  1  1
 19 45  2  0
 20 45  1  0
 33 45  1  0
 21 46  2  0
 22 46  1  0
 34 46  1  0
 23 47  2  0
 24 47  1  0
 35 47  1  0
 36 48  1  0
 38 48  2  0
 25 49  2  0
 48 49  1  0
 26 50  2  0
 49 50  1  0
 27 51  1  0
 52 28  1  1
 29 53  1  0
 33 54  1  0
 34 55  1  0
 56 35  1  1
 57 36  1  1
 37 58  1  0
 40 59  1  0
 41 60  1  0
 37 61  1  0
 39 62  1  0
 43 63  1  0
 44 64  1  0
 42 65  1  0
 51 66  1  0
 52 67  1  0
 54 68  1  0
 55 69  1  0
 57 70  1  0
 58 71  1  0
 56 72  1  0
 59 73  1  0
 60 74  1  0
 63 75  1  0
 64 76  1  0
 53 77  1  0
 30 78  1  0
 31 79  1  0
 42 80  1  0
 61 81  2  0
 38 82  1  0
 50 82  1  0
 39 83  1  0
 65 83  2  0
 60 84  1  1
 62 84  2  0
 52 85  1  0
 70 85  2  0
 51 86  1  0
 74 86  2  0
 53 87  1  0
 73 87  2  0
 55 88  1  0
 68 88  2  0
 54 89  1  0
 71 89  2  0
 57 90  1  0
 69 90  2  0
 58 91  1  0
 66 91  2  0
 56 92  1  0
 75 92  2  0
 59 93  1  0
 76 93  2  0
 63 94  1  1
 67 94  2  0
 64 95  1  1
 72 95  2  0
 40 96  1  0
 43 97  1  0
 44 98  1  0
 61 99  1  0
 62100  1  0
 65101  1  0
 66102  1  0
 67103  1  0
 68104  1  0
 69105  1  0
 70106  1  0
 71107  1  0
 72108  1  0
 73109  1  0
 74110  1  0
 75111  1  0
 76112  1  0
 77113  2  0
 77114  1  0
 32115  1  0
 41116  1  0
115116  1  0
M  CHG  5  78   1  79   1  80   1  81   1  82   1
M  END
> <Source_Id>
CE5782

> <Synonyms>
somatostatin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
somatostatin

> <Canonical_Smiles>
C[C@H](O)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(O)[C@H](CCCC[NH3+])N=C(O)[C@H](CC3=C[NH2+]c4ccccc34)N=C(O)C(Cc5ccccc5)N=C(O)C(Cc6ccccc6)N=C(O)C(CC(=[NH2+])O)N=C(O)C(CCCC[NH3+])N=C(O)[C@@H](CSSC
CC(N=C(O)C(CO)N=C1O)C(=O)O)N=C(O)CN=C(O)[C@@H](C)[NH3+])[C@H](C)O

> <MMDid>
29923

> <Molecular_Formula>
C77H111N18O19S2

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
18

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
5

> <accurate_mass>
1655.774179

$$$$

  SciTegic01210910592D

107112  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 12 13  2  0
 14 16  1  0
 15 17  1  0
  6 18  1  0
  7 19  2  0
  8 20  1  0
  9 21  2  0
 10 22  1  0
 11 23  2  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 29  1  0
 17 30  1  0
 28 31  1  0
 40  1  1  1
 41  2  1  1
 18 42  2  0
 19 42  1  0
 32 42  1  0
 20 43  2  0
 21 43  1  0
 33 43  1  0
 22 44  2  0
 23 44  1  0
 34 44  1  0
 35 45  1  0
 37 45  2  0
 24 46  2  0
 45 46  1  0
 39 47  1  0
 25 48  2  0
 46 48  1  0
 26 49  1  0
 50 27  1  1
 28 51  1  0
 32 52  1  0
 33 53  1  0
 54 34  1  1
 55 35  1  1
 36 56  1  0
 38 57  1  0
 36 58  1  0
 40 59  1  0
 41 60  1  0
 47 61  1  0
 49 62  1  0
 50 63  1  0
 52 64  1  0
 53 65  1  0
 55 66  1  0
 56 67  1  0
 54 68  1  0
 57 69  1  0
 59 70  1  0
 60 71  1  0
 51 72  1  0
 29 73  1  0
 30 74  1  0
 47 75  1  1
 58 76  2  0
 37 77  1  0
 48 77  1  0
 49 78  1  0
 61 78  2  0
 50 79  1  0
 66 79  2  0
 51 80  1  0
 69 80  2  0
 53 81  1  0
 64 81  2  0
 52 82  1  0
 67 82  2  0
 55 83  1  0
 65 83  2  0
 56 84  1  0
 62 84  2  0
 54 85  1  0
 70 85  2  0
 57 86  1  0
 71 86  2  0
 59 87  1  1
 63 87  2  0
 60 88  1  1
 68 88  2  0
 38 89  1  0
 40 90  1  0
 41 91  1  0
 58 92  1  0
 61 93  1  0
 62 94  1  0
 63 95  1  0
 64 96  1  0
 65 97  1  0
 66 98  1  0
 67 99  1  0
 68100  1  0
 69101  1  0
 70102  1  0
 71103  1  0
 72104  2  0
 72105  1  0
 31106  1  0
 39107  1  0
106107  1  0
M  CHG  5  73   1  74   1  75   1  76   1  77   1
M  END
> <Source_Id>
CE5783

> <Synonyms>
Somatostatin fragment 3-14

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Somatostatin fragment 3-14

> <Canonical_Smiles>
C[C@H](O)[C@@H]1N=C(O)[C@H](CCCC[NH3+])N=C(O)[C@H](CC2=C[NH2+]c3ccccc23)N=C(O)C(Cc4ccccc4)N=C(O)C(Cc5ccccc5)N=C(O)C(CC(=[NH2+])O)N=C(O)C(CCCC[NH3+])N=C(O)[C@H]([NH3+])CSSCCC(N=C(O)C(CO)N=C(O)[C@@H](N=
C(O)[C@H](Cc6ccccc6)N=C1O)[C@H](C)O)C(=O)O

> <MMDid>
29924

> <Molecular_Formula>
C72H103N16O17S2

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
16

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
5

> <accurate_mass>
1527.715601

$$$$

  SciTegic01210910592D

 84 87  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 18 20  1  0
 19 21  2  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
  2 31  1  0
  3 31  1  0
 25 31  1  0
 32  4  1  1
  6 32  1  0
 33  5  1  1
 13 34  2  0
 14 34  1  0
 26 34  1  0
 18 35  2  0
 19 35  1  0
 27 35  1  0
 28 36  1  0
 29 36  2  0
 20 37  2  0
 21 37  1  0
 38 15  1  1
 39 16  1  1
 40 26  1  1
 41 27  1  1
 42 28  1  1
 43 25  1  1
 17 44  1  0
 32 45  1  0
 33 46  1  0
 38 47  1  0
 39 48  1  0
 41 49  1  0
 40 50  1  0
 44 51  1  1
 45 52  1  0
 42 53  1  0
 43 54  1  0
 45 57  1  1
 55 58  2  0
 55 59  1  0
 56 60  2  0
 56 61  1  0
 29 62  1  0
 30 62  2  0
 22 63  1  0
 55 63  1  0
 23 64  1  0
 56 64  1  0
 30 65  1  0
 36 65  1  0
 33 66  1  0
 52 66  2  0
 38 67  1  0
 46 67  2  0
 39 68  1  0
 47 68  2  0
 40 69  1  0
 49 69  2  0
 41 70  1  0
 51 70  2  0
 42 71  1  0
 48 71  2  0
 43 72  1  0
 50 72  2  0
 24 73  1  0
 44 73  1  0
 53 73  1  0
 37 74  1  0
 46 75  1  0
 47 76  1  0
 48 77  1  0
 49 78  1  0
 50 79  1  0
 51 80  1  0
 52 81  1  0
 53 82  2  0
 54 83  2  0
 54 84  1  0
M  CHG  2  57   1  58   1
M  END
> <Source_Id>
CE5786

> <Synonyms>
kinetensin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
kinetensin

> <Canonical_Smiles>
CC[C@@H](C)[C@@H]([NH3+])C(=N[C@@H](C)C(=N[C@H](CCCNC(=[NH2+])N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N[C@@H](Cc3ccc(O)cc3)C(=N[C@H](Cc4ccccc4)C(=N[C@@H](CC(C)C)C(=O)O)O)O)O)
O)O)O)O

> <MMDid>
29925

> <Molecular_Formula>
C56H87N17O11

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
17

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1173.678196

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  8  2  1  1
  4  8  1  0
  9  3  1  1
 10  6  1  1
  8 11  1  0
  9 12  1  0
 11 13  1  0
 10 14  1  0
 11 16  1  1
 15 17  2  0
 15 18  1  0
  7 19  1  0
 15 19  1  0
  9 20  1  0
 13 20  2  0
 10 21  1  0
 12 21  2  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
CE5787

> <Synonyms>
kinetensin 1-3

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
kinetensin 1-3

> <Canonical_Smiles>
CC[C@@H](C)[C@@H]([NH3+])C(=N[C@@H](C)C(=N[C@H](CCCNC(=N)N)C(=O)O)O)O

> <MMDid>
29926

> <Molecular_Formula>
C15H31N6O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
359.241228

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  2  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 22  2  1  1
  4 22  1  0
 23  3  1  1
 11 24  2  0
 12 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  2  0
 13 26  2  0
 14 26  1  0
 27  8  1  1
 28  9  1  1
 29 19  1  1
 30 18  1  1
 10 31  1  0
 22 32  1  0
 23 33  1  0
 27 34  1  0
 28 35  1  0
 31 36  1  1
 32 37  1  0
 29 38  1  0
 30 39  1  0
 32 42  1  1
 40 43  2  0
 40 44  1  0
 41 45  2  0
 41 46  1  0
 20 47  1  0
 21 47  2  0
 15 48  1  0
 40 48  1  0
 16 49  1  0
 41 49  1  0
 21 50  1  0
 25 50  1  0
 23 51  1  0
 37 51  2  0
 27 52  1  0
 33 52  2  0
 28 53  1  0
 34 53  2  0
 29 54  1  0
 35 54  2  0
 30 55  1  0
 36 55  2  0
 17 56  1  0
 31 56  1  0
 38 56  1  0
 26 57  1  0
 33 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  2  0
 39 64  2  0
 39 65  1  0
M  CHG  2  42   1  43   1
M  END
> <Source_Id>
CE5788

> <Synonyms>
kinetensin 1-7

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
kinetensin 1-7

> <Canonical_Smiles>
CC[C@@H](C)[C@@H]([NH3+])C(=N[C@@H](C)C(=N[C@H](CCCNC(=[NH2+])N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N[C@@H](Cc3ccc(O)cc3)C(=O)O)O)O)O)O)O

> <MMDid>
29927

> <Molecular_Formula>
C41H67N15O9

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
15

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
913.525718

$$$$

  SciTegic01210910592D

 76 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 16 18  1  0
 17 19  2  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 28  2  1  1
  4 28  1  0
 29  3  1  1
 11 30  2  0
 12 30  1  0
 24 30  1  0
 16 31  2  0
 17 31  1  0
 23 31  1  0
 25 32  1  0
 26 32  2  0
 18 33  2  0
 19 33  1  0
 34 13  1  1
 35 14  1  1
 36 23  1  1
 37 25  1  1
 38 24  1  1
 15 39  1  0
 28 40  1  0
 29 41  1  0
 34 42  1  0
 35 43  1  0
 36 44  1  0
 39 45  1  1
 40 46  1  0
 37 47  1  0
 38 48  1  0
 40 51  1  1
 49 52  2  0
 49 53  1  0
 50 54  2  0
 50 55  1  0
 26 56  1  0
 27 56  2  0
 20 57  1  0
 49 57  1  0
 21 58  1  0
 50 58  1  0
 27 59  1  0
 32 59  1  0
 29 60  1  0
 46 60  2  0
 34 61  1  0
 41 61  2  0
 35 62  1  0
 42 62  2  0
 36 63  1  0
 45 63  2  0
 37 64  1  0
 43 64  2  0
 38 65  1  0
 44 65  2  0
 22 66  1  0
 39 66  1  0
 47 66  1  0
 33 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 44 71  1  0
 45 72  1  0
 46 73  1  0
 47 74  2  0
 48 75  2  0
 48 76  1  0
M  CHG  2  51   1  52   1
M  END
> <Source_Id>
CE5789

> <Synonyms>
kinetensin 1-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
kinetensin 1-8

> <Canonical_Smiles>
CC[C@@H](C)[C@@H]([NH3+])C(=N[C@@H](C)C(=N[C@H](CCCNC(=[NH2+])N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N[C@@H](Cc3ccc(O)cc3)C(=N[C@H](Cc4ccccc4)C(=O)O)O)O)O)O)O)O

> <MMDid>
29928

> <Molecular_Formula>
C50H76N16O10

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
16

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1060.594132

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  2 10  1  0
  5 15  2  0
  6 15  1  0
 11 15  1  0
 12 16  1  0
 13 16  2  0
  7 17  2  0
  8 17  1  0
  3 18  1  0
 19 12  1  1
 20 11  1  1
  4 21  1  0
 18 22  1  0
 21 23  1  1
 19 24  1  0
 20 25  1  0
 18 27  1  1
 26 28  2  0
 26 29  1  0
 13 30  1  0
 14 30  2  0
  9 31  1  0
 26 31  1  0
 14 32  1  0
 16 32  1  0
 19 33  1  0
 22 33  2  0
 20 34  1  0
 23 34  2  0
 10 35  1  0
 21 35  1  0
 24 35  1  0
 17 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  2  0
 25 40  2  0
 25 41  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
CE5790

> <Synonyms>
kinetensin 4-7

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
kinetensin 4-7

> <Canonical_Smiles>
NC(=N)NCCC[C@@H]([NH3+])C(=N[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2C(=N[C@H](Cc3ccc(O)cc3)C(=O)O)O)O

> <MMDid>
29929

> <Molecular_Formula>
C26H38N9O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
572.295055

$$$$

  SciTegic01210910592D

 52 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
  4 14  1  0
  5 15  1  0
  6 21  2  0
  7 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 16 22  1  0
 18 23  1  0
 19 23  2  0
 12 24  2  0
 13 24  1  0
  8 25  1  0
 26 16  1  1
 27 18  1  1
 28 17  1  1
  9 29  1  0
 25 30  1  0
 26 31  1  0
 29 32  1  1
 27 33  1  0
 28 34  1  0
 25 36  1  1
 35 37  2  0
 35 38  1  0
 19 39  1  0
 20 39  2  0
 14 40  1  0
 35 40  1  0
 20 41  1  0
 23 41  1  0
 26 42  1  0
 32 42  2  0
 27 43  1  0
 30 43  2  0
 28 44  1  0
 31 44  2  0
 15 45  1  0
 29 45  1  0
 33 45  1  0
 24 46  1  0
 30 47  1  0
 31 48  1  0
 32 49  1  0
 33 50  2  0
 34 51  2  0
 34 52  1  0
M  CHG  1  36   1
M  END
> <Source_Id>
CE5791

> <Synonyms>
kinetensin 4-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
kinetensin 4-8

> <Canonical_Smiles>
NC(=N)NCCC[C@@H]([NH3+])C(=N[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2C(=N[C@H](Cc3ccc(O)cc3)C(=N[C@@H](Cc4ccccc4)C(=O)O)O)O)O

> <MMDid>
29930

> <Molecular_Formula>
C35H47N10O7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
10

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
719.363469

$$$$

  SciTegic01210910592D

 80 83  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
  1 27  1  0
  2 27  1  0
 17 27  1  0
 28  3  1  1
 29  4  1  1
 11 30  2  0
 12 30  1  0
 18 30  1  0
 19 31  1  0
 23 31  2  0
 20 32  1  0
 24 32  2  0
 13 33  2  0
 31 33  1  0
 14 34  2  0
 33 34  1  0
 35 15  1  1
 36 17  1  1
 37 18  1  1
 38 19  1  1
 39 20  1  1
 40 21  1  1
 21 41  1  0
 22 42  1  0
 25 43  1  0
 29 44  1  0
 35 45  1  0
 28 46  1  0
 38 47  1  0
 36 48  1  0
 37 49  1  0
 39 50  1  0
 40 51  1  0
 44 52  1  0
 22 53  1  0
 41 54  2  0
 45 55  2  0
 24 56  1  0
 26 56  2  0
 23 57  1  0
 34 57  1  0
 25 58  1  0
 52 58  2  0
 26 59  1  0
 32 59  1  0
 28 60  1  0
 47 60  2  0
 40 61  1  0
 42 61  2  0
 39 62  1  0
 43 62  2  0
 35 63  1  0
 49 63  2  0
 36 64  1  0
 51 64  2  0
 37 65  1  0
 50 65  2  0
 38 66  1  0
 48 66  2  0
 44 67  1  1
 46 67  2  0
 29 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 45 72  1  0
 46 73  1  0
 47 74  1  0
 48 75  1  0
 49 76  1  0
 50 77  1  0
 51 78  1  0
 52 79  1  0
  5 80  1  0
 16 80  1  0
M  CHG  3  53   1  54   1  55   1
M  END
> <Source_Id>
CE5794

> <Synonyms>
neuromedin B

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin B

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](Cc1ccccc1)N=C(O)[C@H](Cc2cnc[nH]2)N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](C)N=C(O)[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CC(=[NH2+])O)N=C(O)C[NH3+])[C@H](C)O)C(=[NH2+]
)O

> <MMDid>
29931

> <Molecular_Formula>
C52H76N15O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
15

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1134.553508

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  7  4  1  1
  8  3  1  1
  4  9  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  5 13  1  0
  9 14  2  0
  7 15  1  0
 10 15  2  0
  8 16  1  0
 11 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  2  0
 12 21  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
CE5795

> <Synonyms>
neuromedin B (1-3)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin B (1-3)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)C[NH3+])C(=O)O

> <MMDid>
29932

> <Molecular_Formula>
C12H23N4O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
303.167395

$$$$

  SciTegic01210910592D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 22  1  1  1
 23  2  1  1
  9 24  2  0
 10 24  1  0
 15 24  1  0
 16 25  1  0
 18 25  2  0
 17 26  1  0
 19 26  2  0
 11 27  2  0
 25 27  1  0
 16 28  1  0
 12 29  2  0
 27 29  1  0
 30 13  1  1
 31 15  1  1
 32 17  1  1
 20 33  1  0
 23 34  1  0
 30 35  1  0
 22 36  1  0
 28 37  1  0
 31 38  1  0
 32 39  1  0
 34 40  1  0
 28 41  1  1
 35 42  2  0
 19 43  1  0
 21 43  2  0
 18 44  1  0
 29 44  1  0
 20 45  1  0
 40 45  2  0
 21 46  1  0
 26 46  1  0
 22 47  1  0
 37 47  2  0
 32 48  1  0
 33 48  2  0
 30 49  1  0
 38 49  2  0
 31 50  1  0
 39 50  2  0
 34 51  1  1
 36 51  2  0
 23 52  1  0
 33 53  1  0
 35 54  1  0
 36 55  1  0
 37 56  1  0
 38 57  1  0
 39 58  1  0
 40 59  1  0
  3 60  1  0
 14 60  1  0
M  CHG  2  41   1  42   1
M  END
> <Source_Id>
CE5796

> <Synonyms>
neuromedin B (4-10)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin B (4-10)

> <Canonical_Smiles>
CSCC[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](Cc2cnc[nH]2)N=C(O)CN=C(O)[C@H](N=C(O)[C@H](C)N=C(O)[C@H]([NH3+])Cc3c[nH]c4ccccc34)[C@@H](C)O)C(=[NH2+])O

> <MMDid>
29933

> <Molecular_Formula>
C40H55N11O8S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
849.396678

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
  9 15  1  0
  3 18  1  0
  4 18  1  0
 16 18  1  0
 19  5  1  1
  7 19  1  0
 20  6  1  1
  8 20  1  0
 11 21  2  0
 12 21  1  0
 17 21  1  0
 13 22  2  0
 14 22  1  0
 23 17  1  1
 24 16  1  1
 10 25  1  0
 19 26  1  0
 20 27  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  0
 26 31  1  0
 24 32  1  0
 26 33  1  1
 23 34  1  0
 29 34  2  0
 24 35  1  0
 30 35  2  0
 27 36  1  1
 28 36  2  0
 15 37  1  0
 25 37  1  0
 31 37  1  0
 22 38  1  0
 28 39  1  0
 29 40  1  0
 30 41  1  0
 31 42  2  0
 32 43  2  0
 32 44  1  0
M  END
> <Source_Id>
CE5797

> <Synonyms>
neuromedin N

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin N

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H]1C(=N[C@@H](Cc2ccc(O)cc2)C(=N[C@H]([C@H](C)CC)C(=N[C@@H](CC(C)C)C(=O)O)O)O)O

> <MMDid>
29934

> <Molecular_Formula>
C32H51N5O7

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
617.37885

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 11  1  0
 10 12  2  0
  7 13  1  0
 15  3  1  1
  5 15  1  0
 16  4  1  1
  6 16  1  0
  9 17  2  0
 10 17  1  0
 14 17  1  0
 11 18  2  0
 12 18  1  0
 19 14  1  1
  8 20  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  1  1
 21 25  1  0
 22 26  1  0
 21 27  1  1
 19 28  1  0
 24 28  2  0
 22 29  1  1
 23 29  2  0
 13 30  1  0
 20 30  1  0
 25 30  1  0
 18 31  1  0
 23 32  1  0
 24 33  1  0
 25 34  2  0
 26 35  2  0
 26 36  1  0
M  END
> <Source_Id>
CE5798

> <Synonyms>
neuromedin N (1-4)

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin N (1-4)

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H]1C(=N[C@@H](Cc2ccc(O)cc2)C(=N[C@H]([C@H](C)CC)C(=O)O)O)O

> <MMDid>
29935

> <Molecular_Formula>
C26H40N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.294786

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
CE5799

> <Synonyms>
glycinamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
glycinamide

> <Canonical_Smiles>
[NH3+]CC(=N)O

> <MMDid>
29936

> <Molecular_Formula>
C2H7N2O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
75.056387

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  6 14  1  0
  2 19  1  0
  3 19  1  0
 15 19  1  0
 20  4  1  1
  5 20  1  0
  8 21  2  0
  9 21  1  0
 16 21  1  0
 10 22  2  0
 11 22  1  0
 23 12  1  1
 24 16  1  1
 17 25  1  0
 26 15  1  1
 18 27  1  0
  7 28  1  0
 13 29  1  0
 17 30  1  0
 20 31  1  0
 23 33  1  0
 25 34  1  0
 24 35  1  0
 28 36  1  1
 31 37  1  0
 32 38  1  0
 27 39  1  1
 26 40  1  0
 29 41  2  0
 30 42  2  0
 32 43  1  0
 23 44  1  0
 37 44  2  0
 25 45  1  0
 33 45  2  0
 24 46  1  0
 38 46  2  0
 26 47  1  0
 36 47  2  0
 27 48  1  0
 34 48  2  0
 31 49  1  1
 35 49  2  0
 14 50  1  0
 28 50  1  0
 39 50  1  0
 22 51  1  0
 29 52  1  0
 30 53  1  0
 33 54  1  0
 34 55  1  0
 35 56  1  0
 36 57  1  0
 37 58  1  0
 38 59  1  0
 39 60  2  0
 40 61  2  0
 40 62  1  0
 18 63  1  0
 32 64  1  0
 63 64  1  0
M  CHG  2  41   1  42   1
M  END
> <Source_Id>
CE5800

> <Synonyms>
oxytocin 1-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
oxytocin 1-8

> <Canonical_Smiles>
CC[C@@H](C)[C@H]1N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)C(N)SSC[C@H](N=C(O)C(CC(=[NH2+])O)N=C(O)[C@@H](CCC(=[NH2+])O)N=C1O)C(=O)N3CCC[C@H]3C(=N[C@H](CC(C)C)C(=O)O)O

> <MMDid>
29937

> <Molecular_Formula>
C40H62N10O12S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
938.40011

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 15  2  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5815

> <Synonyms>
20-hydroxy-5S-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-hydroxy-5S-HETE

> <Canonical_Smiles>
OCCCCCC=CCC=CCC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29938

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1 19  1  0
  2 19  1  0
 20  3  1  1
  8 21  1  0
 13 21  2  0
  9 22  1  0
 14 22  2  0
 10 23  1  0
 15 23  2  0
  6 24  2  0
 21 24  1  0
  7 25  2  0
 24 25  1  0
 26  9  1  1
 27  8  1  1
 28 10  1  1
 29 11  1  1
 11 30  1  0
 12 31  1  0
 16 32  1  0
 19 33  1  0
 26 34  1  0
 20 35  1  0
 27 36  1  0
 28 37  1  0
 29 38  1  0
 33 39  1  0
 12 40  1  0
 30 41  2  0
 34 42  2  0
 14 43  1  0
 17 43  2  0
 15 44  1  0
 18 44  2  0
 13 45  1  0
 25 45  1  0
 16 46  1  0
 39 46  2  0
 17 47  1  0
 22 47  1  0
 18 48  1  0
 23 48  1  0
 20 49  1  0
 36 49  2  0
 26 50  1  0
 32 50  2  0
 29 51  1  0
 31 51  2  0
 27 52  1  0
 37 52  2  0
 28 53  1  0
 38 53  2  0
 33 54  1  1
 35 54  2  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 39 63  1  0
M  CHG  3  40   1  41   1  42   1
M  END
> <Source_Id>
CE5818

> <Synonyms>
neuromedin C 1-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
neuromedin C 1-8

> <Canonical_Smiles>
CC(C)[C@H](N=C(O)[C@@H](C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](Cc3cnc[nH]3)N=C(O)[C@H](CC(=[NH2+])O)N=C(O)C[NH3+])C(=NCC(=N[C@@H](Cc4cnc[nH]4)C(=[NH2+])O)O)O

> <MMDid>
29939

> <Molecular_Formula>
C39H56N15O9

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
15

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
878.440192

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  7  1  0
  5  7  2  0
  4  8  1  0
  2  9  1  0
  9 10  1  1
  8 11  1  0
  8 12  1  1
 10 13  2  0
  5 14  1  0
  6 14  2  0
  6 15  1  0
  7 15  1  0
  3 16  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 11 18  2  0
M  CHG  1  12   1
M  END
> <Source_Id>
CE5820

> <Synonyms>
histidyl-prolinamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
histidyl-prolinamide

> <Canonical_Smiles>
[NH3+][C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N)O

> <MMDid>
29940

> <Molecular_Formula>
C11H18N5O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
252.146599

$$$$

  SciTegic01210910592D

 71 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
  6 23  2  0
  7 23  1  0
 18 23  1  0
 10 24  2  0
 11 24  1  0
 19 24  1  0
 12 25  2  0
 13 25  1  0
 21 26  1  0
 27 14  1  1
 28  8  1  1
 29 19  1  1
 30 18  1  1
 20 31  1  0
 22 32  1  0
  9 33  1  0
 15 34  1  0
 20 35  1  0
 26 36  1  0
 27 37  1  0
 30 38  1  0
 29 39  1  0
 31 40  1  0
 33 41  1  1
 32 42  1  1
 28 43  1  0
 26 45  1  0
 34 46  2  0
 35 47  2  0
 44 48  2  0
 44 49  1  0
 16 50  1  0
 44 50  1  0
 27 51  1  0
 38 51  2  0
 28 52  1  0
 41 52  2  0
 29 53  1  0
 36 53  2  0
 30 54  1  0
 39 54  2  0
 31 55  1  0
 37 55  2  0
 32 56  1  0
 40 56  2  0
 17 57  1  0
 33 57  1  0
 42 57  1  0
 25 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  2  0
 43 68  2  0
 43 69  1  0
 21 70  1  0
 22 71  1  0
 70 71  1  0
M  CHG  1  45   1
M  END
> <Source_Id>
CE5823

> <Synonyms>
arginine vasopressin 1-8

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
arginine vasopressin 1-8

> <Canonical_Smiles>
NC(=N)NCCC[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H]2CSSCC([NH3+])C(=N[C@H](Cc3ccc(O)cc3)C(=N[C@H](Cc4ccccc4)C(=N[C@H](CCC(=N)O)C(=NC(CC(=N)O)C(=N2)O)O)O)O)O)C(=O)O

> <MMDid>
29941

> <Molecular_Formula>
C44H62N13O12S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1028.408783

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  6  8  1  0
  9  4  1  1
  9 10  1  0
  8 11  1  0
  8 12  1  1
 10 13  2  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
  3 17  1  0
  5 17  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
CE5827

> <Synonyms>
leucyl-methioninamide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
leucyl-methioninamide

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@H]([NH3+])CC(C)C)C(=N)O

> <MMDid>
29942

> <Molecular_Formula>
C11H24N3O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
262.159472

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 17  1  0
 16 18  1  0
 20  1  1  1
 11 20  1  0
 13 20  1  0
 21  2  1  1
 12 21  1  0
 15 21  1  0
  3 22  1  0
 14 22  1  0
 19 22  1  0
  4 23  1  0
  5 24  1  0
 23 24  1  0
  6 25  1  0
 16 26  1  0
 25 26  2  0
 23 27  2  0
 25 27  1  0
 24 28  2  0
 26 28  1  0
  7 29  1  0
 17 29  1  0
 18 29  1  0
 19 30  1  0
 27 31  1  0
 28 32  1  0
 29 32  1  0
M  END
> <Source_Id>
CE5842

> <Synonyms>
13'-hydroxy-alpha-tocopherol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-hydroxy-alpha-tocopherol

> <Canonical_Smiles>
CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <MMDid>
29943

> <Molecular_Formula>
C29H50O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.375995

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 17  1  0
 16 18  1  0
 19  1  1  1
 11 19  1  0
 13 19  1  0
 20  2  1  1
 12 20  1  0
 14 20  1  0
  3 21  1  0
 15 21  1  0
  4 22  1  0
  5 23  1  0
 22 23  1  0
  6 24  1  0
 16 25  1  0
 24 25  2  0
 22 26  2  0
 24 26  1  0
 23 27  2  0
 25 27  1  0
 21 28  1  0
  7 29  1  0
 17 29  1  0
 18 29  1  0
 26 30  1  0
 28 31  2  0
 28 32  1  0
 27 33  1  0
 29 33  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
CE5843

> <Synonyms>
13'-carboxy-alpha-tocopherol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-carboxy-alpha-tocopherol

> <Canonical_Smiles>
C[C@H](CCC[C@H](C)CCCC1(C)CCc2c(C)c([O-])c(C)c(C)c2O1)CCCC(C)C(=O)O

> <MMDid>
29944

> <Molecular_Formula>
C29H47O4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
459.346886

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
  6 11  1  0
 10 12  1  0
  1 13  1  0
  7 13  1  0
  8 13  1  0
  2 14  1  0
  3 15  1  0
 14 15  1  0
  4 16  1  0
 10 17  1  0
 16 17  2  0
  9 18  1  0
 14 19  2  0
 16 19  1  0
 15 20  2  0
 17 20  1  0
  5 21  1  0
 11 21  1  0
 12 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 25  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE5844

> <Synonyms>
7'-carboxy-alpha-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7'-carboxy-alpha-chromanol

> <Canonical_Smiles>
CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC(=O)[O-]

> <MMDid>
29945

> <Molecular_Formula>
C21H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
347.221686

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  9  1  0
  8 10  1  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  3 13  1  0
 12 13  1  0
  4 14  1  0
  8 15  1  0
 14 15  2  0
 12 16  2  0
 14 16  1  0
 13 17  2  0
 15 17  1  0
 11 18  1  0
  5 19  1  0
  9 19  1  0
 10 19  1  0
 16 20  1  0
 18 21  2  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE5845

> <Synonyms>
5'-carboxy-alpha-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5'-carboxy-alpha-chromanol

> <Canonical_Smiles>
CC(CCCC1(C)CCc2c(C)c([O-])c(C)c(C)c2O1)C(=O)O

> <MMDid>
29946

> <Molecular_Formula>
C19H27O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.190386

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
  1 15  1  0
  8 15  1  0
  9 15  2  0
  2 16  1  0
 10 16  2  0
  3 17  1  0
  4 18  1  0
 17 18  2  0
 11 19  1  0
 14 19  1  0
 14 20  2  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 16 22  1  0
  5 23  1  0
 12 23  1  0
 13 23  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 21 27  1  0
 23 27  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5847

> <Synonyms>
9'-carboxy-gama-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9'-carboxy-gama-tocotrienol

> <Canonical_Smiles>
CC(=CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1)CCC=C(C)C(=O)O

> <MMDid>
29947

> <Molecular_Formula>
C23H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
371.221686

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  5 10  1  0
  9 11  1  0
  1 13  1  0
  6 13  2  0
  7 13  1  0
  2 14  1  0
  3 15  1  0
 14 15  2  0
  9 16  1  0
 12 16  1  0
 12 17  2  0
 14 17  1  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
  4 20  1  0
 10 20  1  0
 11 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE5848

> <Synonyms>
7'-carboxy-gama-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7'-carboxy-gama-tocotrienol

> <Canonical_Smiles>
CC(=CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1)CCC(=O)O

> <MMDid>
29948

> <Molecular_Formula>
C20H27O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
331.190386

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2 10  1  0
  9 10  1  0
  3 11  1  0
  5 12  1  0
 11 12  2  0
  6 13  1  0
  9 14  2  0
 11 14  1  0
 15 16  1  0
 15 17  1  0
 10 18  2  0
 12 18  1  0
 16 19  1  0
 19 20  1  1
 17 21  1  0
  4 22  1  0
  7 22  1  0
  8 22  1  0
 13 23  2  0
 14 24  1  0
 15 25  1  1
 16 26  1  1
 17 27  1  1
 20 28  2  0
 20 29  1  0
 13 30  1  0
 21 30  1  1
 19 31  1  0
 21 31  1  0
 18 32  1  0
 22 32  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5853

> <Synonyms>
alpha-CEHC-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-CEHC-glucuronide

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O[C@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)C(=O)O)CCc2c(C)c1[O-]

> <MMDid>
29949

> <Molecular_Formula>
C22H29O10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
453.175526

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  2 10  1  0
  9 10  2  0
  4 11  1  0
  8 11  1  0
  8 12  2  0
  9 12  1  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 11 17  2  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
  3 21  1  0
  6 21  1  0
  7 21  1  0
 12 22  1  0
 13 23  2  0
 14 24  1  1
 15 25  1  1
 16 26  1  1
 19 27  2  0
 19 28  1  0
 13 29  1  0
 20 29  1  1
 18 30  1  0
 20 30  1  0
 17 31  1  0
 21 31  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE5854

> <Synonyms>
gama-CEHC-glucuronide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gama-CEHC-glucuronide

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O[C@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)C(=O)O)CCc2cc1[O-]

> <MMDid>
29950

> <Molecular_Formula>
C21H27O10

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
439.159876

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  8 15  1  0
 14 16  1  0
 17  1  1  1
  9 17  1  0
 11 17  1  0
 18  2  1  1
 10 18  1  0
 12 18  1  0
  3 19  1  0
  4 20  1  0
 19 20  1  0
  5 21  1  0
 14 22  1  0
 21 22  2  0
 13 23  1  0
 19 24  2  0
 21 24  1  0
 20 25  2  0
 22 25  1  0
  6 26  1  0
 15 26  1  0
 16 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 30  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
CE5855

> <Synonyms>
11'-carboxy-alpha-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11'-carboxy-alpha-chromanol

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)CCC(=O)[O-])CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <MMDid>
29951

> <Molecular_Formula>
C26H41O4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
417.299936

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
  7 11  1  0
  8 13  1  0
 12 14  1  0
 15  1  1  1
  9 15  1  0
 10 15  1  0
  2 16  1  0
 11 16  1  0
  3 17  1  0
  4 18  1  0
 17 18  1  0
  5 19  1  0
 12 20  1  0
 19 20  2  0
 17 21  2  0
 19 21  1  0
 18 22  2  0
 20 22  1  0
 16 23  1  0
  6 24  1  0
 13 24  1  0
 14 24  1  0
 21 25  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE5856

> <Synonyms>
9'-carboxy-alpha-chromanol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9'-carboxy-alpha-chromanol

> <Canonical_Smiles>
C[C@@H](CCCC(C)C(=O)O)CCCC1(C)CCc2c(C)c([O-])c(C)c(C)c2O1

> <MMDid>
29952

> <Molecular_Formula>
C24H37O4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
389.268636

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  1  8  1  0
  4  9  1  0
  7  9  2  0
  2 10  1  0
  6 10  2  0
  6 11  1  0
  9 11  1  0
  3 12  1  0
 11 12  2  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 12 14  1  0
  8 15  1  0
 10 19  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
 19 20  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
CE5859

> <Synonyms>
5-sulfatoxy-N-acetylserotonin

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-sulfatoxy-N-acetylserotonin

> <Canonical_Smiles>
CC(=NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12)[O-]

> <MMDid>
29953

> <Molecular_Formula>
C12H13N2O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
297.05397

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
  1 11  1  0
 12  5  1  1
 13  9  1  1
 14 10  1  1
  6 15  1  0
  9 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  0
 15 20  1  1
  7 21  1  0
 11 22  2  0
 14 22  1  0
 12 23  1  0
 17 23  2  0
 13 24  1  0
 18 24  2  0
  8 25  1  0
 15 25  1  0
 19 25  1  0
 10 26  1  0
 11 27  1  0
 16 28  2  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  2  0
 20 33  2  0
 20 34  1  0
M  END
> <Source_Id>
CE5867

> <Synonyms>
N-acetyl-seryl-aspartyl-lysyl-proline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-seryl-aspartyl-lysyl-proline

> <Canonical_Smiles>
CC(=N[C@@H](CO)C(=N[C@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)O)O)O

> <MMDid>
29954

> <Molecular_Formula>
C20H33N5O9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.22783

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  6  3  1  1
  2  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  2  0
  6 10  1  0
  5 11  1  0
  8 11  2  0
  3 12  1  0
  4 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
CE5868

> <Synonyms>
N-acetyl-seryl-aspartate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-acetyl-seryl-aspartate

> <Canonical_Smiles>
CC(=N[C@@H](CO)C(=N[C@H](CC(=O)O)C(=O)O)O)[O-]

> <MMDid>
29955

> <Molecular_Formula>
C9H13N2O7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
261.071729

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  9 11  1  1
  6 12  1  0
  8 13  1  1
  7 14  1  0
  9 14  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
CE5869

> <Synonyms>
lysyl-proline

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
lysyl-proline

> <Canonical_Smiles>
N[C@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)O

> <MMDid>
29956

> <Molecular_Formula>
C11H22N3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
244.166666

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  1 14  1  0
  4 14  2  0
 15 10  1  1
  6 16  1  0
  5 17  1  0
 15 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
 14 26  1  0
  2 27  1  0
  3 27  1  0
 11 27  1  0
 21 27  1  0
 22 28  1  0
  8 29  1  0
 16 29  2  0
  7 30  1  0
 24 30  2  0
 12 31  2  0
 22 31  1  0
 12 32  1  0
 23 32  2  0
 13 33  2  0
 18 33  1  0
 13 34  1  0
 23 34  1  0
 25 34  1  1
 16 35  1  0
 17 36  2  0
 17 37  1  0
 19 38  1  1
 21 39  1  0
 24 40  1  0
 26 41  2  0
 10 49  1  0
 11 50  1  0
 15 51  1  0
 25 51  1  0
 20 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
  9 57  1  0
 26 57  1  0
M  CHG  5  35  -1  37  -1  40  -1  42  -1  43  -1
M  END
> <Source_Id>
CE5875

> <Synonyms>
2-methylglutaconyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-methylglutaconyl-CoA

> <Canonical_Smiles>
CC(=CCC(=O)[O-])C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29957

> <Molecular_Formula>
C27H37N7O19P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
888.10504

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  1 24  1  0
  2 24  1  0
 10 24  1  0
 25  3  1  1
 11 25  1  0
 12 25  1  0
 26  4  1  1
 13 26  1  0
 14 26  1  0
 27  5  1  1
 15 28  1  0
 27 28  1  0
 29 20  1  1
 16 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 27 39  1  0
  6 40  1  0
  7 40  1  0
 21 40  1  0
 34 40  1  0
 35 41  1  0
 18 42  1  0
 30 42  2  0
 17 43  1  0
 37 43  2  0
 22 44  2  0
 35 44  1  0
 22 45  1  0
 36 45  2  0
 23 46  2  0
 31 46  1  0
 23 47  1  0
 36 47  1  0
 38 47  1  1
 28 48  1  1
 30 49  1  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 39 53  2  0
 20 61  1  0
 21 62  1  0
 29 63  1  0
 38 63  1  0
 33 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 19 69  1  0
 39 69  1  0
M  CHG  4  49  -1  52  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5934

> <Synonyms>
3(R)-hydroxy-pristanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(R)-hydroxy-pristanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29958

> <Molecular_Formula>
C40H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1059.353249

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 21  1  0
  2 21  1  0
  9 21  1  0
 22  3  1  1
 10 22  1  0
 11 22  1  0
 23  4  1  1
 12 23  1  0
 24 17  1  1
 13 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 23 34  1  0
  5 35  1  0
  6 35  1  0
 18 35  1  0
 29 35  1  0
 30 36  1  0
 15 37  1  0
 25 37  2  0
 14 38  1  0
 32 38  2  0
 19 39  2  0
 30 39  1  0
 19 40  1  0
 31 40  2  0
 20 41  2  0
 26 41  1  0
 20 42  1  0
 31 42  1  0
 33 42  1  1
 25 43  1  0
 27 44  1  1
 29 45  1  0
 32 46  1  0
 34 47  2  0
 17 55  1  0
 18 56  1  0
 24 57  1  0
 33 57  1  0
 28 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 16 63  1  0
 34 63  1  0
M  CHG  4  43  -1  46  -1  48  -1  49  -1
M  END
> <Source_Id>
CE5935
CE5936

> <Synonyms>
(2S,6R,10R)-trimethyl-hendecanoyl-CoA
(2R,6R,10R)-trimethyl-hendecanoyl-CoA

> <Source>
Edinburgh_SBML
Edinburgh_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(2S,6R,10R)-trimethyl-hendecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29959

> <Molecular_Formula>
C35H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
973.280084

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  2  0
 15 16  1  0
 17 18  1  0
  1 23  1  0
  2 23  1  0
  9 23  1  0
 24  3  1  1
 10 24  1  0
 11 24  1  0
 25  4  1  1
 12 25  1  0
 13 25  1  0
 26 19  1  1
 15 27  1  0
 14 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 20 37  1  0
 32 37  1  0
 33 38  1  0
 17 39  1  0
 27 39  2  0
 16 40  1  0
 35 40  2  0
 21 41  2  0
 33 41  1  0
 21 42  1  0
 34 42  2  0
 22 43  2  0
 29 43  1  0
 22 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 19 57  1  0
 20 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 18 65  1  0
 28 65  1  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <Source_Id>
CE5938

> <Synonyms>
(4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)C=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29960

> <Molecular_Formula>
C37H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
999.295734

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 22  1  0
  2 22  1  0
  9 22  1  0
 23  3  1  1
 10 23  1  0
 11 23  1  0
 24  4  1  1
 12 24  1  0
 17 25  1  0
 24 25  1  0
 26 18  1  1
 13 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 19 37  1  0
 32 37  1  0
 33 38  1  0
 15 39  1  0
 27 39  2  0
 14 40  1  0
 35 40  2  0
 20 41  2  0
 33 41  1  0
 20 42  1  0
 34 42  2  0
 21 43  2  0
 29 43  1  0
 21 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 18 58  1  0
 19 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 16 66  1  0
 28 66  1  0
M  CHG  5  17  -1  46  -1  50  -1  51  -1  52  -1
M  END
> <Source_Id>
CE5939

> <Synonyms>
3-oxo-(4R,8R,12R)-trimethyl-tridecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-(4R,8R,12R)-trimethyl-tridecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)C(=O)[CH-]C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29961

> <Molecular_Formula>
C37H59N7O18P3S

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1014.282275

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 22  1  0
  2 22  1  0
  9 22  1  0
 23  3  1  1
 10 23  1  0
 11 23  1  0
 24  4  1  1
 12 24  1  0
 17 25  1  0
 24 25  1  0
 26 18  1  1
 13 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 19 37  1  0
 32 37  1  0
 33 38  1  0
 15 39  1  0
 27 39  2  0
 14 40  1  0
 35 40  2  0
 20 41  2  0
 33 41  1  0
 20 42  1  0
 34 42  2  0
 21 43  2  0
 29 43  1  0
 21 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 18 58  1  0
 19 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 16 66  1  0
 28 66  1  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <Source_Id>
CE5940

> <Synonyms>
3(R)-hydroxy-(4R,8R,12R)-trimethyl-tridecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(R)-hydroxy-(4R,8R,12R)-trimethyl-tridecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29962

> <Molecular_Formula>
C37H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1017.306299

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 21  1  0
  2 21  1  0
  9 21  1  0
 22  3  1  1
 10 22  1  0
 11 22  1  0
  4 23  1  0
 12 23  2  0
 24 17  1  1
 13 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 23 34  1  0
  5 35  1  0
  6 35  1  0
 18 35  1  0
 29 35  1  0
 30 36  1  0
 15 37  1  0
 25 37  2  0
 14 38  1  0
 32 38  2  0
 19 39  2  0
 30 39  1  0
 19 40  1  0
 31 40  2  0
 20 41  2  0
 26 41  1  0
 20 42  1  0
 31 42  1  0
 33 42  1  1
 25 43  1  0
 27 44  1  1
 29 45  1  0
 32 46  1  0
 34 47  2  0
 17 55  1  0
 18 56  1  0
 24 57  1  0
 33 57  1  0
 28 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 16 63  1  0
 34 63  1  0
M  CHG  4  43  -1  46  -1  48  -1  49  -1
M  END
> <Source_Id>
CE5941

> <Synonyms>
(2S,6R,10R)-trimethyl-2E-hendecenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(2S,6R,10R)-trimethyl-2E-hendecenoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29963

> <Molecular_Formula>
C35H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
971.264434

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  1 20  1  0
  2 20  1  0
  8 20  1  0
 21  3  1  1
  9 21  1  0
 10 21  1  0
  4 22  1  0
 11 23  1  0
 22 23  1  0
 24 16  1  1
 12 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 22 34  1  0
  5 35  1  0
  6 35  1  0
 17 35  1  0
 29 35  1  0
 30 36  1  0
 14 37  1  0
 25 37  2  0
 13 38  1  0
 32 38  2  0
 18 39  2  0
 30 39  1  0
 18 40  1  0
 31 40  2  0
 19 41  1  0
 26 41  1  0
 19 42  1  0
 31 42  1  0
 33 42  1  1
 23 43  2  0
 25 44  1  0
 27 45  1  1
 29 46  1  0
 32 47  1  0
 34 48  2  0
 16 56  1  0
 17 57  1  0
 24 58  1  0
 33 58  1  0
 28 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 15 64  1  0
 34 64  1  0
M  CHG  5  41  -1  44  -1  47  -1  49  -1  50  -1
M  RAD  1  19   1
M  END
> <Source_Id>
CE5942

> <Synonyms>
3-oxo-(2S,6R,10R)-trimethyl-hendecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-(2S,6R,10R)-trimethyl-hendecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])N2[C][N-]c3c(N)ncnc23

> <MMDid>
29964

> <Molecular_Formula>
C35H55N7O18P3S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
986.250975

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  1 20  1  0
  2 20  1  0
  8 20  1  0
 21  3  1  1
  9 21  1  0
 10 21  1  0
 22  4  1  1
 11 23  1  0
 22 23  1  0
 24 16  1  1
 12 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 22 34  1  0
  5 35  1  0
  6 35  1  0
 17 35  1  0
 29 35  1  0
 30 36  1  0
 14 37  1  0
 25 37  2  0
 13 38  1  0
 32 38  2  0
 18 39  2  0
 30 39  1  0
 18 40  1  0
 31 40  2  0
 19 41  2  0
 26 41  1  0
 19 42  1  0
 31 42  1  0
 33 42  1  1
 23 43  1  1
 25 44  1  0
 27 45  1  1
 29 46  1  0
 32 47  1  0
 34 48  2  0
 16 56  1  0
 17 57  1  0
 24 58  1  0
 33 58  1  0
 28 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 15 64  1  0
 34 64  1  0
M  CHG  4  44  -1  47  -1  49  -1  50  -1
M  END
> <Source_Id>
CE5943

> <Synonyms>
3(R)-hydroxy-(2S,6R,10)-trimethyl-hendecanoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(R)-hydroxy-(2S,6R,10)-trimethyl-hendecanoyl-CoA

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CC[C@@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29965

> <Molecular_Formula>
C35H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
989.274999

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5944

> <Synonyms>
10,11-dihydro-12-oxo-LTB4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-12-oxo-LTB4

> <Canonical_Smiles>
CCCCCC=CCC(=O)CCC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29966

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
CE5945

> <Synonyms>
10,11-dihydro-20-dihydroxy-LTB4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-20-dihydroxy-LTB4

> <Canonical_Smiles>
OC(O)CCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
29967

> <Molecular_Formula>
C20H33O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.227166

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE5946

> <Synonyms>
10,11-dihydro-20-trihydroxy-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-20-trihydroxy-leukotriene B4

> <Canonical_Smiles>
O[C@H](CCC=CC=C[C@H](O)CCCC(=O)[O-])CC=CCCCCC(O)(O)O

> <MMDid>
29968

> <Molecular_Formula>
C20H33O7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
385.222081

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  2  24  -1  26  -1
M  END
> <Source_Id>
CE5947

> <Synonyms>
20-COOH-10,11-dihydro-LTB4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-COOH-10,11-dihydro-LTB4

> <Canonical_Smiles>
O[C@H](CCC=CC=C[C@H](O)CCCC(=O)[O-])CC=CCCCCC(=O)[O-]

> <MMDid>
29969

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
366.203142

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
 15 16  1  0
  1 17  1  0
  2 17  1  0
  9 17  2  0
  3 18  1  0
 10 18  1  0
 11 18  2  0
  4 19  1  0
 12 19  1  0
 13 19  2  0
  5 20  1  0
 14 20  1  0
 15 20  2  0
 16 26  1  0
 21 28  1  0
 22 28  1  0
 23 28  2  0
 27 28  1  0
 24 29  1  0
 25 29  2  0
 26 29  1  0
 27 29  1  0
M  CHG  3  21  -1  22  -1  24  -1
M  END
> <Source_Id>
CE5956

> <Synonyms>
trans,trans,cis-geranyl-geranyl-PP

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans,trans,cis-geranyl-geranyl-PP

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C)C)C

> <MMDid>
29970

> <Molecular_Formula>
C20H33O7P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
447.168507

$$$$

  SciTegic01210910592D

 75 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 55 56  1  0
  1 57  1  0
  2 57  1  0
 29 57  2  0
  3 58  1  0
 30 58  1  0
 31 58  2  0
  4 59  1  0
 32 59  1  0
 33 59  2  0
  5 60  1  0
 34 60  1  0
 35 60  2  0
  6 61  1  0
 36 61  1  0
 37 61  2  0
  7 62  1  0
 38 62  1  0
 39 62  2  0
  8 63  1  0
 40 63  1  0
 41 63  2  0
  9 64  1  0
 42 64  1  0
 43 64  2  0
 10 65  1  0
 44 65  1  0
 45 65  2  0
 11 66  1  0
 46 66  1  0
 47 66  2  0
 12 67  1  0
 48 67  1  0
 49 67  2  0
 13 68  1  0
 50 68  1  0
 51 68  2  0
 14 69  1  0
 52 69  1  0
 53 69  2  0
 15 70  1  0
 54 70  1  0
 55 70  2  0
 56 74  1  0
 71 75  1  0
 72 75  1  0
 73 75  2  0
 74 75  1  0
M  CHG  1  71  -1
M  END
> <Source_Id>
CE5963

> <Synonyms>
dehydrodolichyl-P

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dehydrodolichyl-P

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
29971

> <Molecular_Formula>
C70H114O4P

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1049.844923

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 17 18  1  0
 19 20  1  0
 14 27  1  0
 15 27  1  0
 16 28  1  0
 21 28  1  0
 21 29  1  0
 22 29  1  0
 30 23  1  1
 17 31  1  0
 22 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 24 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 25 45  2  0
 37 45  1  0
 25 46  1  0
 38 46  2  0
 26 47  2  0
 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
 27 49  1  1
 28 50  1  1
 29 51  2  0
 31 52  1  0
 32 53  2  0
 34 54  1  1
 36 55  1  0
 39 56  1  0
 23 64  1  0
 24 65  1  0
 30 66  1  0
 40 66  1  0
 35 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 20 72  1  0
 32 72  1  0
M  CHG  5  22  -1  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE5966

> <Synonyms>
3-oxo-5(S),12(R)-dihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-oxo-5(S),12(R)-dihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC(=O)[CH-]C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29972

> <Molecular_Formula>
C41H61N7O20P3S

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1096.287755

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 17 18  1  0
 19 20  1  0
 14 26  1  0
 15 26  1  0
 16 27  1  0
 21 27  1  0
 28 22  1  1
 17 29  1  0
 21 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 23 39  1  0
 34 39  1  0
 35 40  1  0
 19 41  1  0
 29 41  2  0
 18 42  1  0
 37 42  2  0
 24 43  2  0
 35 43  1  0
 24 44  1  0
 36 44  2  0
 25 45  2  0
 31 45  1  0
 25 46  1  0
 36 46  1  0
 38 46  1  1
 26 47  1  1
 27 48  1  1
 29 49  1  0
 30 50  2  0
 32 51  1  1
 34 52  1  0
 37 53  1  0
 22 61  1  0
 23 62  1  0
 28 63  1  0
 38 63  1  0
 33 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 20 69  1  0
 30 69  1  0
M  CHG  4  49  -1  53  -1  54  -1  55  -1
M  END
> <Source_Id>
CE5967

> <Synonyms>
3(S),10(R)-OH-octadeca-6-trans-4,12-cis-trienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S),10(R)-OH-octadeca-6-trans-4,12-cis-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29973

> <Molecular_Formula>
C39H60N7O19P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1055.285564

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  1
 17 20  1  1
 18 21  2  0
 18 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE5968

> <Synonyms>
3(S),10(R)-OH-octadeca-6-trans-4,12-cis-trienoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S),10(R)-OH-octadeca-6-trans-4,12-cis-trienoate

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC(=O)[O-]

> <MMDid>
29974

> <Molecular_Formula>
C18H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
309.206036

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  1  0
 20 21  1  0
 22 23  1  0
 15 28  1  0
 16 28  1  0
 17 29  1  0
 18 29  1  0
 30 24  1  1
 20 31  1  0
 19 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 26 45  2  0
 37 45  1  0
 26 46  1  0
 38 46  2  0
 27 47  2  0
 33 47  1  0
 27 48  1  0
 38 48  1  0
 40 48  1  1
 28 49  1  1
 29 50  1  1
 31 51  1  0
 32 52  2  0
 34 53  1  1
 36 54  1  0
 39 55  1  0
 24 63  1  0
 25 64  1  0
 30 65  1  0
 40 65  1  0
 35 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 23 71  1  0
 32 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE5969

> <Synonyms>
10,11-dihydro-LTB4-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10,11-dihydro-LTB4-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29975

> <Molecular_Formula>
C41H64N7O19P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1083.316864

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 20 21  1  0
 22 23  1  0
 15 28  1  0
 16 28  1  0
 17 29  1  0
 18 29  1  0
 30 24  1  1
 20 31  1  0
 19 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 26 45  2  0
 37 45  1  0
 26 46  1  0
 38 46  2  0
 27 47  2  0
 33 47  1  0
 27 48  1  0
 38 48  1  0
 40 48  1  1
 28 49  1  1
 29 50  1  1
 31 51  1  0
 32 52  2  0
 34 53  1  1
 36 54  1  0
 39 55  1  0
 24 63  1  0
 25 64  1  0
 30 65  1  0
 40 65  1  0
 35 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 23 71  1  0
 32 71  1  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE5970

> <Synonyms>
5(S),12(R)-dihydroxy-eicosa-2,8-trans-6,14-cis-tetraenoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5(S),12(R)-dihydroxy-eicosa-2,8-trans-6,14-cis-tetraenoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC=CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29976

> <Molecular_Formula>
C41H62N7O19P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1081.301214

$$$$

  SciTegic01210910592D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 17 18  1  0
 19 20  1  0
 14 27  1  0
 15 27  1  0
 16 28  1  0
 21 28  1  0
 21 29  1  0
 22 29  1  0
 30 23  1  1
 17 31  1  0
 22 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 24 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 25 45  2  0
 37 45  1  0
 25 46  1  0
 38 46  2  0
 26 47  2  0
 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
 27 49  1  1
 28 50  1  1
 29 51  1  1
 31 52  1  0
 32 53  2  0
 34 54  1  1
 36 55  1  0
 39 56  1  0
 23 64  1  0
 24 65  1  0
 30 66  1  0
 40 66  1  0
 35 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 20 72  1  0
 32 72  1  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <Source_Id>
CE5971

> <Synonyms>
3(S),5(S),12(R)-trihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3(S),5(S),12(R)-trihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
29977

> <Molecular_Formula>
C41H64N7O20P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1099.311779

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  CHG  2  24  -1  26  -1
M  END
> <Source_Id>
CE5976

> <Synonyms>
12-oxo-10,11-dihydro-20-COOH-LTB4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-10,11-dihydro-20-COOH-LTB4

> <Canonical_Smiles>
O[C@H](CCCC(=O)[O-])C=CC=CCCC(=O)CC=CCCCCC(=O)[O-]

> <MMDid>
29978

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
364.187492

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
 11 15  2  0
 13 16  1  0
 12 17  1  0
 18 19  1  0
 14 20  1  0
 21 15  1  1
 20 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  1
 17 25  2  0
 20 26  1  1
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 18 31  1  0
 21 31  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
CE5994

> <Synonyms>
20-oxo-leukotriene E4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-oxo-leukotriene E4

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCC=O)[C@@H](O)CCCC(=O)[O-])C(=O)O

> <MMDid>
29979

> <Molecular_Formula>
C23H34NO6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
452.210136

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 17 18  1  0
 13 19  1  0
 20 14  1  1
 19 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  2  0
 21 27  1  0
 22 28  2  0
 22 29  1  0
 23 30  2  0
 23 31  1  0
 17 32  1  0
 20 32  1  0
M  CHG  2  27  -1  29  -1
M  END
> <Source_Id>
CE5995

> <Synonyms>
20-COOH-leukotriene E4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-COOH-leukotriene E4

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)O

> <MMDid>
29980

> <Molecular_Formula>
C23H33NO7S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
467.196677

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 13  1  0
 11 13  2  0
  7 14  1  0
 11 14  1  0
 15  4  1  1
 16  5  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
  6 18  1  0
 12 19  1  0
 18 19  1  1
 20  1  1  1
  9 20  1  0
 13 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 16 21  1  0
 18 21  1  0
 14 22  2  0
 19 23  2  0
 12 27  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE6029

> <Synonyms>
11-desoxycorticosterone sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-desoxycorticosterone sulfate

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]34C)[C@@H]1CC[C@H]2C(=O)COS(=O)(=O)[O-]

> <MMDid>
29981

> <Molecular_Formula>
C21H29O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
409.167937

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 17 20  2  0
 13 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE6031

> <Synonyms>
androsterone sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
androsterone sulfate

> <Canonical_Smiles>
C[C@@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CCC4=O)OS(=O)(=O)[O-]

> <MMDid>
29982

> <Molecular_Formula>
C19H29O5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.173022

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
CE6032

> <Synonyms>
5alpha-dihydrotestosterone sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5alpha-dihydrotestosterone sulfate

> <Canonical_Smiles>
C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@@H](CC[C@@H]34)OS(=O)(=O)[O-]

> <MMDid>
29983

> <Molecular_Formula>
C19H29O5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.173022

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
  3  6  1  0
  2  7  1  0
  4  8  1  0
  7  8  2  0
  6  9  1  0
  6 10  1  1
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 17  1  0
 14 18  1  0
 15 18  2  0
 16 18  2  0
 17 18  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
CE6034

> <Synonyms>
L-dopa 3-O-sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-dopa 3-O-sulfate

> <Canonical_Smiles>
N[C@H](Cc1ccc([O-])c(OS(=O)(=O)O)c1)C(=O)O

> <MMDid>
29984

> <Molecular_Formula>
C9H10NO7S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
276.017251

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  2  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 12 16  1  0
 12 17  1  0
 11 18  1  0
 19 20  1  0
 21 22  1  0
 13 27  1  0
 14 27  1  0
 15 28  1  0
 16 28  1  0
 29 23  1  1
 19 30  1  0
 17 31  1  0
 18 32  1  0
 29 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 24 41  1  0
 36 41  1  0
 37 42  1  0
 21 43  1  0
 30 43  2  0
 20 44  1  0
 39 44  2  0
 25 45  2  0
 37 45  1  0
 25 46  1  0
 38 46  2  0
 26 47  2  0
 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
 27 49  1  1
 28 50  1  1
 30 51  1  0
 31 52  2  0
 31 53  1  0
 32 54  2  0
 34 55  1  1
 36 56  1  0
 39 57  1  0
 23 65  1  0
 24 66  1  0
 29 67  1  0
 40 67  1  0
 35 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 22 73  1  0
 32 73  1  0
M  CHG  5  51  -1  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE6182

> <Synonyms>
20-CoA-20-oxo-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-CoA-20-oxo-leukotriene B4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29985

> <Molecular_Formula>
C41H59N7O21P3S

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1110.26702

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
 11 26  1  0
 13 26  1  0
 12 27  1  0
 15 27  1  0
 14 28  1  0
 21 28  1  0
 29 22  1  1
 17 30  1  0
 16 31  1  0
 21 32  1  0
 29 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
 37 45  1  0
 24 46  1  0
 38 46  2  0
 25 47  2  0
 33 47  1  0
 25 48  1  0
 38 48  1  0
 40 48  1  1
 26 49  1  1
 27 50  1  1
 28 51  2  0
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 22 66  1  0
 23 67  1  0
 29 68  1  0
 40 68  1  0
 35 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 20 74  1  0
 32 74  1  0
M  CHG  5  52  -1  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE6183

> <Synonyms>
18,20-dioxo-20-CoA-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18,20-dioxo-20-CoA-leukotriene B4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC(=O)CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29986

> <Molecular_Formula>
C41H57N7O22P3S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1124.246285

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 17 18  1  0
 19 20  1  0
 11 25  1  0
 13 25  1  0
 12 26  1  0
 14 26  1  0
 27 21  1  1
 17 28  1  0
 15 29  1  0
 16 30  1  0
 27 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  1 39  1  0
  2 39  1  0
 22 39  1  0
 34 39  1  0
 35 40  1  0
 19 41  1  0
 28 41  2  0
 18 42  1  0
 37 42  2  0
 23 43  2  0
 35 43  1  0
 23 44  1  0
 36 44  2  0
 24 45  2  0
 31 45  1  0
 24 46  1  0
 36 46  1  0
 38 46  1  1
 25 47  1  1
 26 48  1  1
 28 49  1  0
 29 50  2  0
 29 51  1  0
 30 52  2  0
 32 53  1  1
 34 54  1  0
 37 55  1  0
 21 63  1  0
 22 64  1  0
 27 65  1  0
 38 65  1  0
 33 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 20 71  1  0
 30 71  1  0
M  CHG  5  49  -1  51  -1  55  -1  56  -1  57  -1
M  END
> <Source_Id>
CE6184

> <Synonyms>
18-CoA-18-oxo-dinorleukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18-CoA-18-oxo-dinorleukotriene B4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29987

> <Molecular_Formula>
C39H55N7O21P3S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1082.23572

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  8 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 15  1  0
 10 16  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  1
 16 20  1  1
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
M  CHG  2  22  -1  24  -1
M  END
> <Source_Id>
CE6185

> <Synonyms>
omega-carboxy-trinor-leukotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
omega-carboxy-trinor-leukotriene B4

> <Canonical_Smiles>
O[C@H](CCCC(=O)[O-])C=CC=CC=C[C@@H](O)CC=CCCC(=O)[O-]

> <MMDid>
29988

> <Molecular_Formula>
C18H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
336.156192

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  2  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 12 16  1  0
 12 17  1  0
 11 18  2  0
 19 20  1  0
 21 22  1  0
 13 27  1  0
 14 27  1  0
 15 28  1  0
 16 28  1  0
 29 23  1  1
 19 30  1  0
 17 31  1  0
 18 32  1  0
 29 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 24 41  1  0
 36 41  1  0
 37 42  1  0
 21 43  1  0
 30 43  2  0
 20 44  1  0
 39 44  2  0
 25 45  2  0
 37 45  1  0
 25 46  1  0
 38 46  2  0
 26 47  2  0
 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
 27 49  1  1
 28 50  1  1
 30 51  1  0
 31 52  2  0
 31 53  1  0
 32 54  2  0
 34 55  1  1
 36 56  1  0
 39 57  1  0
 23 65  1  0
 24 66  1  0
 29 67  1  0
 40 67  1  0
 35 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 22 73  1  0
 32 73  1  0
M  CHG  5  51  -1  53  -1  57  -1  58  -1  59  -1
M  END
> <Source_Id>
CE6186

> <Synonyms>
18E-20-oxo-20-CoA-LTB4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18E-20-oxo-20-CoA-LTB4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C=CCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29989

> <Molecular_Formula>
C41H57N7O21P3S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1108.25137

$$$$

  SciTegic01210910592D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
 11 26  1  0
 13 26  1  0
 12 27  1  0
 15 27  1  0
 14 28  1  0
 21 28  1  0
 29 22  1  1
 17 30  1  0
 16 31  1  0
 21 32  1  0
 29 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
 37 45  1  0
 24 46  1  0
 38 46  2  0
 25 47  2  0
 33 47  1  0
 25 48  1  0
 38 48  1  0
 40 48  1  1
 26 49  1  1
 27 50  1  1
 28 51  1  1
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 22 66  1  0
 23 67  1  0
 29 68  1  0
 40 68  1  0
 35 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 20 74  1  0
 32 74  1  0
M  CHG  5  52  -1  54  -1  58  -1  59  -1  60  -1
M  END
> <Source_Id>
CE6187

> <Synonyms>
20-CoA-20-oxo-18R-hydroxyleucotriene B4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-CoA-20-oxo-18R-hydroxyleucotriene B4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C[C@@H](O)CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29990

> <Molecular_Formula>
C41H59N7O22P3S

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1126.261935

$$$$

  SciTegic01210910592D

 77 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  2  0
 12 15  1  0
 11 16  1  0
 17 18  1  0
 19 20  1  0
 22 26  1  0
 13 27  1  0
 28 21  1  1
 29 14  1  1
 27 29  1  0
 17 30  1  0
 15 31  1  0
 16 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 23 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 19 45  1  0
 30 45  2  0
 18 46  1  0
 39 46  2  0
 24 47  2  0
 37 47  1  0
 24 48  1  0
 38 48  2  0
 25 49  2  0
 33 49  1  0
 25 50  1  0
 38 50  1  0
 40 50  1  1
 27 51  1  1
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 41 59  2  0
 41 60  1  0
 21 68  1  0
 23 69  1  0
 28 70  1  0
 40 70  1  0
 35 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 20 76  1  0
 32 76  1  0
 22 77  1  0
 29 77  1  0
M  CHG  5  52  -1  54  -1  58  -1  60  -1  61  -1
M  END
> <Source_Id>
CE6188

> <Synonyms>
CoA-omega-COOH-dinor-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
CoA-omega-COOH-dinor-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29991

> <Molecular_Formula>
C42H60N8O22P3S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1185.244905

$$$$

  SciTegic01210910592D

 80 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 13  1  0
 12 14  1  0
 11 15  2  0
 12 16  1  0
 17 18  1  0
 19 20  1  0
 13 27  1  0
 21 27  1  0
 23 28  1  0
 14 29  1  0
 30 22  1  1
 31 15  1  1
 29 31  1  0
 17 32  1  0
 16 33  1  0
 21 34  1  0
 30 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
 28 43  1  0
  1 44  1  0
  2 44  1  0
 24 44  1  0
 38 44  1  0
 28 45  1  1
 39 46  1  0
 19 47  1  0
 32 47  2  0
 18 48  1  0
 41 48  2  0
 25 49  2  0
 39 49  1  0
 25 50  1  0
 40 50  2  0
 26 51  2  0
 35 51  1  0
 26 52  1  0
 40 52  1  0
 42 52  1  1
 27 53  2  0
 29 54  1  1
 32 55  1  0
 33 56  2  0
 33 57  1  0
 34 58  2  0
 36 59  1  1
 38 60  1  0
 41 61  1  0
 43 62  2  0
 43 63  1  0
 22 71  1  0
 24 72  1  0
 30 73  1  0
 42 73  1  0
 37 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 20 79  1  0
 34 79  1  0
 23 80  1  0
 31 80  1  0
M  CHG  5  55  -1  57  -1  61  -1  63  -1  64  -1
M  END
> <Source_Id>
CE6189

> <Synonyms>
CoA-20-COOH-18-oxo-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
CoA-20-COOH-18-oxo-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC(=O)CCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29992

> <Molecular_Formula>
C44H62N8O23P3S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1227.25547

$$$$

  SciTegic01210910592D

 79 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 12 16  2  0
 14 17  1  0
 13 18  1  0
 19 20  1  0
 21 22  1  0
 24 28  1  0
 15 29  1  0
 30 23  1  1
 31 16  1  1
 29 31  1  0
 19 32  1  0
 17 33  1  0
 18 34  1  0
 30 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
 28 43  1  0
  1 44  1  0
  2 44  1  0
 25 44  1  0
 38 44  1  0
 28 45  1  1
 39 46  1  0
 21 47  1  0
 32 47  2  0
 20 48  1  0
 41 48  2  0
 26 49  2  0
 39 49  1  0
 26 50  1  0
 40 50  2  0
 27 51  2  0
 35 51  1  0
 27 52  1  0
 40 52  1  0
 42 52  1  1
 29 53  1  1
 32 54  1  0
 33 55  2  0
 33 56  1  0
 34 57  2  0
 36 58  1  1
 38 59  1  0
 41 60  1  0
 43 61  2  0
 43 62  1  0
 23 70  1  0
 25 71  1  0
 30 72  1  0
 42 72  1  0
 37 73  1  1
 63 75  1  0
 64 75  1  0
 65 75  2  0
 73 75  1  0
 66 76  1  0
 67 76  2  0
 70 76  1  0
 74 76  1  0
 68 77  1  0
 69 77  2  0
 71 77  1  0
 74 77  1  0
 22 78  1  0
 34 78  1  0
 24 79  1  0
 31 79  1  0
M  CHG  5  54  -1  56  -1  60  -1  62  -1  63  -1
M  END
> <Source_Id>
CE6190

> <Synonyms>
CoA-20-COOH-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
CoA-20-COOH-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCCCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29993

> <Molecular_Formula>
C44H64N8O22P3S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1213.276205

$$$$

  SciTegic01210910592D

 79 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 12 16  2  0
 14 17  1  0
 13 18  2  0
 19 20  1  0
 21 22  1  0
 24 28  1  0
 15 29  1  0
 30 23  1  1
 31 16  1  1
 29 31  1  0
 19 32  1  0
 17 33  1  0
 18 34  1  0
 30 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
 28 43  1  0
  1 44  1  0
  2 44  1  0
 25 44  1  0
 38 44  1  0
 28 45  1  1
 39 46  1  0
 21 47  1  0
 32 47  2  0
 20 48  1  0
 41 48  2  0
 26 49  2  0
 39 49  1  0
 26 50  1  0
 40 50  2  0
 27 51  2  0
 35 51  1  0
 27 52  1  0
 40 52  1  0
 42 52  1  1
 29 53  1  1
 32 54  1  0
 33 55  2  0
 33 56  1  0
 34 57  2  0
 36 58  1  1
 38 59  1  0
 41 60  1  0
 43 61  2  0
 43 62  1  0
 23 70  1  0
 25 71  1  0
 30 72  1  0
 42 72  1  0
 37 73  1  1
 63 75  1  0
 64 75  1  0
 65 75  2  0
 73 75  1  0
 66 76  1  0
 67 76  2  0
 70 76  1  0
 74 76  1  0
 68 77  1  0
 69 77  2  0
 71 77  1  0
 74 77  1  0
 22 78  1  0
 34 78  1  0
 24 79  1  0
 31 79  1  0
M  CHG  5  54  -1  56  -1  60  -1  62  -1  63  -1
M  END
> <Source_Id>
CE6191

> <Synonyms>
18E-20-oxo-20-CoA-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18E-20-oxo-20-CoA-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C=CCCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29994

> <Molecular_Formula>
C44H62N8O22P3S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1211.260555

$$$$

  SciTegic01210910592D

 80 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 13  1  0
 12 14  1  0
 11 15  2  0
 12 16  1  0
 17 18  1  0
 19 20  1  0
 13 27  1  0
 21 27  1  0
 23 28  1  0
 14 29  1  0
 30 22  1  1
 31 15  1  1
 29 31  1  0
 17 32  1  0
 16 33  1  0
 21 34  1  0
 30 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
 28 43  1  0
  1 44  1  0
  2 44  1  0
 24 44  1  0
 38 44  1  0
 28 45  1  1
 39 46  1  0
 19 47  1  0
 32 47  2  0
 18 48  1  0
 41 48  2  0
 25 49  2  0
 39 49  1  0
 25 50  1  0
 40 50  2  0
 26 51  2  0
 35 51  1  0
 26 52  1  0
 40 52  1  0
 42 52  1  1
 27 53  1  1
 29 54  1  1
 32 55  1  0
 33 56  2  0
 33 57  1  0
 34 58  2  0
 36 59  1  1
 38 60  1  0
 41 61  1  0
 43 62  2  0
 43 63  1  0
 22 71  1  0
 24 72  1  0
 30 73  1  0
 42 73  1  0
 37 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 20 79  1  0
 34 79  1  0
 23 80  1  0
 31 80  1  0
M  CHG  5  55  -1  57  -1  61  -1  63  -1  64  -1
M  END
> <Source_Id>
CE6192

> <Synonyms>
18(R)-hydroxy-20-oxo-20-CoA-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18(R)-hydroxy-20-oxo-20-CoA-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C[C@H](O)CCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29995

> <Molecular_Formula>
C44H64N8O23P3S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1229.27112

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 18 12  1  1
 17 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  1
 17 23  1  1
 19 24  2  0
 19 25  1  0
 20 26  2  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
 15 30  1  0
 18 30  1  0
M  CHG  2  25  -1  27  -1
M  END
> <Source_Id>
CE6193

> <Synonyms>
18-carboxy-dinor-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18-carboxy-dinor-LTE4

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CCC=CCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)O

> <MMDid>
29996

> <Molecular_Formula>
C21H29NO7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
439.165377

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  4  7  1  0
  5  7  1  0
  3  8  1  0
  6  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  1  1
  8 15  1  0
 12 16  1  0
 13 16  2  0
 14 16  2  0
 15 16  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
CE6194

> <Synonyms>
norepinephrine sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
norepinephrine sulfate

> <Canonical_Smiles>
NC[C@@H](O)c1ccc([O-])c(OS(=O)(=O)O)c1

> <MMDid>
29997

> <Molecular_Formula>
C8H10NO6S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
248.022336

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  5  8  1  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  1
  9 16  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
 16 17  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
CE6196

> <Synonyms>
epinephrine sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
epinephrine sulfate

> <Canonical_Smiles>
CNC[C@H](O)c1ccc([O-])c(OS(=O)(=O)O)c1

> <MMDid>
29998

> <Molecular_Formula>
C9H12NO6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
262.037986

$$$$

  SciTegic01210910592D

 78 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
 10 12  1  0
  9 13  2  0
 10 14  1  0
 15 16  1  0
 17 18  1  0
 11 25  1  0
 19 25  1  0
 21 26  1  0
 12 27  1  0
 28 20  1  1
 29 13  1  1
 27 29  1  0
 15 30  1  0
 14 31  1  0
 19 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 22 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 17 45  1  0
 30 45  2  0
 16 46  1  0
 39 46  2  0
 23 47  2  0
 37 47  1  0
 23 48  1  0
 38 48  2  0
 24 49  2  0
 33 49  1  0
 24 50  1  0
 38 50  1  0
 40 50  1  1
 25 51  2  0
 27 52  1  1
 30 53  1  0
 31 54  2  0
 31 55  1  0
 32 56  2  0
 34 57  1  1
 36 58  1  0
 39 59  1  0
 41 60  2  0
 41 61  1  0
 20 69  1  0
 22 70  1  0
 28 71  1  0
 40 71  1  0
 35 72  1  1
 62 74  1  0
 63 74  1  0
 64 74  2  0
 72 74  1  0
 65 75  1  0
 66 75  2  0
 69 75  1  0
 73 75  1  0
 67 76  1  0
 68 76  2  0
 70 76  1  0
 73 76  1  0
 18 77  1  0
 32 77  1  0
 21 78  1  0
 29 78  1  0
M  CHG  5  53  -1  55  -1  59  -1  61  -1  62  -1
M  END
> <Source_Id>
CE6198

> <Synonyms>
16,18-oxo-18-CoA-dinor-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
16,18-oxo-18-CoA-dinor-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC(=O)CCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
29999

> <Molecular_Formula>
C42H60N8O23P3S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1201.23982

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  1 16  1  0
  7 16  1  0
  6 17  1  0
 13 18  1  0
 14 18  2  0
 15 18  2  0
 17 18  1  0
M  CHG  2  12  -1  13  -1
M  END
> <Source_Id>
CE6202

> <Synonyms>
3-methoxy-4-hydroxymandelate sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-methoxy-4-hydroxymandelate sulfate

> <Canonical_Smiles>
COc1cc(ccc1OS(=O)(=O)[O-])C(O)C(=O)[O-]

> <MMDid>
30000

> <Molecular_Formula>
C9H8O8S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
275.992893

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  2  7  1  0
  4  7  1  0
  6  7  2  0
  3  8  1  0
  6  9  1  0
  8  9  2  0
  5 10  1  0
  1 14  1  0
  9 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  2  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
CE6203

> <Synonyms>
3-methoxytyramine sulfate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-methoxytyramine sulfate

> <Canonical_Smiles>
COc1cc(CCN)ccc1OS(=O)(=O)O

> <MMDid>
30001

> <Molecular_Formula>
C9H13NO5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.051445

$$$$

  SciTegic01210910592D

 77 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  2  0
 12 15  1  0
 11 16  2  0
 17 18  1  0
 19 20  1  0
 22 26  1  0
 13 27  1  0
 28 21  1  1
 29 14  1  1
 27 29  1  0
 17 30  1  0
 15 31  1  0
 16 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 23 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 19 45  1  0
 30 45  2  0
 18 46  1  0
 39 46  2  0
 24 47  2  0
 37 47  1  0
 24 48  1  0
 38 48  2  0
 25 49  2  0
 33 49  1  0
 25 50  1  0
 38 50  1  0
 40 50  1  1
 27 51  1  1
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 41 59  2  0
 41 60  1  0
 21 68  1  0
 23 69  1  0
 28 70  1  0
 40 70  1  0
 35 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 20 76  1  0
 32 76  1  0
 22 77  1  0
 29 77  1  0
M  CHG  5  52  -1  54  -1  58  -1  60  -1  61  -1
M  END
> <Source_Id>
CE6225

> <Synonyms>
16E-18-oxo-18-CoA-dinor-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
16E-18-oxo-18-CoA-dinor-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C=CCCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
30002

> <Molecular_Formula>
C42H60N8O22P3S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1185.244905

$$$$

  SciTegic01210910592D

 78 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
 10 12  1  0
  9 13  2  0
 10 14  1  0
 15 16  1  0
 17 18  1  0
 11 25  1  0
 19 25  1  0
 21 26  1  0
 12 27  1  0
 28 20  1  1
 29 13  1  1
 27 29  1  0
 15 30  1  0
 14 31  1  0
 19 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 22 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 17 45  1  0
 30 45  2  0
 16 46  1  0
 39 46  2  0
 23 47  2  0
 37 47  1  0
 23 48  1  0
 38 48  2  0
 24 49  2  0
 33 49  1  0
 24 50  1  0
 38 50  1  0
 40 50  1  1
 25 51  1  1
 27 52  1  1
 30 53  1  0
 31 54  2  0
 31 55  1  0
 32 56  2  0
 34 57  1  1
 36 58  1  0
 39 59  1  0
 41 60  2  0
 41 61  1  0
 20 69  1  0
 22 70  1  0
 28 71  1  0
 40 71  1  0
 35 72  1  1
 62 74  1  0
 63 74  1  0
 64 74  2  0
 72 74  1  0
 65 75  1  0
 66 75  2  0
 69 75  1  0
 73 75  1  0
 67 76  1  0
 68 76  2  0
 70 76  1  0
 73 76  1  0
 18 77  1  0
 32 77  1  0
 21 78  1  0
 29 78  1  0
M  CHG  5  53  -1  55  -1  59  -1  61  -1  62  -1
M  END
> <Source_Id>
CE6226

> <Synonyms>
16(S)-hydroxy-18-oxo-18-CoA-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
16(S)-hydroxy-18-oxo-18-CoA-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C[C@@H](O)CCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
30003

> <Molecular_Formula>
C42H62N8O23P3S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1203.25547

$$$$

  SciTegic01210910592D

 77 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 10 14  2  0
 12 15  1  0
 11 16  1  0
 17 18  1  0
 19 20  1  0
 22 26  1  0
 13 27  1  0
 28 21  1  1
 29 14  1  1
 27 29  1  0
 17 30  1  0
 15 31  1  0
 16 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 23 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 19 45  1  0
 30 45  2  0
 18 46  1  0
 39 46  2  0
 24 47  2  0
 37 47  1  0
 24 48  1  0
 38 48  2  0
 25 49  2  0
 33 49  1  0
 25 50  1  0
 38 50  1  0
 40 50  1  1
 27 51  1  1
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 41 59  2  0
 41 60  1  0
 21 68  1  0
 23 69  1  0
 28 70  1  0
 40 70  1  0
 35 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 20 76  1  0
 32 76  1  0
 22 77  1  0
 29 77  1  0
M  CHG  5  52  -1  54  -1  58  -1  60  -1  61  -1
M  END
> <Source_Id>
CE6227

> <Synonyms>
CoA-18-COOH-15E-dinor-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
CoA-18-COOH-15E-dinor-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC=CCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
30004

> <Molecular_Formula>
C42H60N8O22P3S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1185.244905

$$$$

  SciTegic01210910592D

 75 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
 10 13  1  0
  9 14  1  0
 15 16  1  0
 17 18  1  0
 20 24  1  0
 11 25  1  0
 26 19  1  1
 27 12  1  1
 25 27  1  0
 15 28  1  0
 13 29  1  0
 14 30  1  0
 26 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 24 39  1  0
  1 40  1  0
  2 40  1  0
 21 40  1  0
 34 40  1  0
 24 41  1  1
 35 42  1  0
 17 43  1  0
 28 43  2  0
 16 44  1  0
 37 44  2  0
 22 45  2  0
 35 45  1  0
 22 46  1  0
 36 46  2  0
 23 47  2  0
 31 47  1  0
 23 48  1  0
 36 48  1  0
 38 48  1  1
 25 49  1  1
 28 50  1  0
 29 51  2  0
 29 52  1  0
 30 53  2  0
 32 54  1  1
 34 55  1  0
 37 56  1  0
 39 57  2  0
 39 58  1  0
 19 66  1  0
 21 67  1  0
 26 68  1  0
 38 68  1  0
 33 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 18 74  1  0
 30 74  1  0
 20 75  1  0
 27 75  1  0
M  CHG  5  50  -1  52  -1  56  -1  58  -1  59  -1
M  END
> <Source_Id>
CE6228

> <Synonyms>
13E-tetranor-16-oxo-16-CoA-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13E-tetranor-16-oxo-16-CoA-LTE4

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC=CC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)[O-])[C@@H](O)CCCC(=O)[O-])[O-])[O-]

> <MMDid>
30005

> <Molecular_Formula>
C40H56N8O22P3S2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1157.213605

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  1  0
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  1  1
 15 21  1  1
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  2  0
 19 27  1  0
 13 28  1  0
 16 28  1  0
M  CHG  2  23  -1  25  -1
M  END
> <Source_Id>
CE6229

> <Synonyms>
13E-tetranor-16-carboxy-LTE4

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13E-tetranor-16-carboxy-LTE4

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CC=CCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)O

> <MMDid>
30006

> <Molecular_Formula>
C19H25NO7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
411.134077

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE6230

> <Synonyms>
15-hydroperoxyeicosa-8Z,11Z,13E-trienoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-hydroperoxyeicosa-8Z,11Z,13E-trienoate

> <Canonical_Smiles>
CCCCCC(OO)C=CC=CCC=CCCCCCCC(=O)[O-]

> <MMDid>
30007

> <Molecular_Formula>
C20H33O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
337.237336

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 15  9  1  1
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 15 24  1  0
 23 24  1  0
 18 25  1  0
 19 26  1  0
 25 26  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE6232

> <Synonyms>
prostaglandin G1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
prostaglandin G1

> <Canonical_Smiles>
CCCCC[C@H](OO)C=C[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H]2C[C@H]1OO2

> <MMDid>
30008

> <Molecular_Formula>
C20H33O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.227166

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 15 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE6234

> <Synonyms>
prostaglandin H1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
prostaglandin H1

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H]2C[C@H]1OO2

> <MMDid>
30009

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  2  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6235

> <Synonyms>
S-(PGA2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(PGA2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1C(CC(=O)[C@H]1CC=CCCCC(=O)[O-])SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O

> <MMDid>
30010

> <Molecular_Formula>
C30H44N3O10S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
638.273096

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  1  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6236

> <Synonyms>
S-(9-hydroxy-PGA2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(9-hydroxy-PGA2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](CC=CCCCC(=O)[O-])C(O)CC1SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O

> <MMDid>
30011

> <Molecular_Formula>
C30H46N3O10S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
640.288746

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  1  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6238

> <Synonyms>
S-(9-hydroxy-PGA1)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(9-hydroxy-PGA1)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](CCCCCCC(=O)[O-])C(O)CC1SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O

> <MMDid>
30012

> <Molecular_Formula>
C30H48N3O10S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
642.304396

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 13 14  1  0
 12 15  1  0
 16  9  1  1
 12 16  1  0
 10 17  1  0
 13 17  1  0
 14 18  2  0
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE6240

> <Synonyms>
9-deoxy-delta12-PGD2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9-deoxy-delta12-PGD2

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1[C@@H](CC=CCCCC(=O)[O-])CCC1=O

> <MMDid>
30013

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 12 14  1  0
 13 15  1  0
 19  9  1  1
 12 19  1  0
 10 20  1  0
 16 20  1  0
 13 21  1  0
 22 18  1  1
 14 23  1  0
 16 24  1  0
 15 25  1  0
 11 26  1  0
 17 27  1  0
 19 28  1  0
 23 28  1  0
 28 24  1  1
 22 29  1  0
 21 30  1  0
 21 31  1  1
 17 32  1  0
 29 32  2  0
 22 33  1  0
 25 33  2  0
 20 34  1  1
 23 35  2  0
 25 36  1  0
 26 37  2  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 24 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6241

> <Synonyms>
S-(9-deoxy-delta12-PGD2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(9-deoxy-delta12-PGD2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)CC(SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)[C@H]1[C@H](CC=CCCCC(=O)[O-])CCC1=O

> <MMDid>
30014

> <Molecular_Formula>
C30H46N3O10S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
640.288746

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 13  1  1
 21 10  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  2  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6242

> <Synonyms>
S-(PGJ2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(PGJ2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)[O-])C(CC1=O)SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O

> <MMDid>
30015

> <Molecular_Formula>
C30H44N3O10S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
638.273096

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 13 20  2  0
 21 10  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  2  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6243

> <Synonyms>
S-(9-deoxy-delta9,12-PGD2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(9-deoxy-delta9,12-PGD2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1[C@@H](CC=CCCCC(=O)[O-])C(CC1=O)SC[C@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O

> <MMDid>
30016

> <Molecular_Formula>
C30H44N3O10S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
638.273096

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 12 14  1  0
 13 15  1  0
 19  9  1  1
 12 19  1  0
 10 20  1  0
 16 20  1  0
 13 21  1  0
 22 18  1  1
 14 23  1  0
 16 24  1  0
 15 25  1  0
 11 26  1  0
 17 27  1  0
 19 28  1  0
 23 28  1  0
 28 24  1  1
 22 29  1  0
 21 30  1  0
 21 31  1  1
 17 32  1  0
 29 32  2  0
 22 33  1  0
 25 33  2  0
 20 34  1  1
 23 35  1  0
 25 36  1  0
 26 37  2  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 24 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6244

> <Synonyms>
S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)CC(SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)[C@@H]1C(O)CC[C@H]1CC=CCCCC(=O)[O-]

> <MMDid>
30017

> <Molecular_Formula>
C30H48N3O10S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
642.304396

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 13 20  2  0
 21 10  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  1  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6245

> <Synonyms>
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1C(O)CC(SC[C@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
30018

> <Molecular_Formula>
C30H46N3O10S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
640.288746

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE6247

> <Synonyms>
5,12,20-TriHETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,12,20-TriHETE

> <Canonical_Smiles>
OCCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)[O-]

> <MMDid>
30019

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  4  7  2  0
  3  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  2  0
 10 16  1  0
 11 17  1  0
 14 17  1  0
 18 12  1  1
 15 19  1  0
 18 19  1  0
 13 20  1  0
 16 21  1  0
 17 22  1  1
 20 23  2  0
 20 24  1  0
 18 25  1  0
 19 25  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE6248

> <Synonyms>
20-OH-hepoxilin A3

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-OH-hepoxilin A3

> <Canonical_Smiles>
OCCCCCC=CC[C@@H]1OC1C=C[C@H](O)CC=CCCCC(=O)[O-]

> <MMDid>
30020

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 17  2  0
 16 18  1  0
 12 21  1  0
 15 21  1  0
 16 22  1  0
 23 20  1  1
 13 24  1  0
 25 17  1  1
 24 25  1  0
 18 26  1  0
 14 27  1  0
 19 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 19 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 21 34  1  1
 24 35  1  1
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 20 44  1  0
 25 44  1  0
M  CHG  3  36  -1  38  -1  40  -1
M  END
> <Source_Id>
CE6250

> <Synonyms>
hepoxilin A3-C

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
hepoxilin A3-C

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)[C@@H](SC[C@@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)C=C[C@@H](O)CC=CCCCC(=O)[O-]

> <MMDid>
30021

> <Molecular_Formula>
C30H46N3O10S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
640.288746

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  3  7  2  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE6251

> <Synonyms>
12,20-DiHETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12,20-DiHETE

> <Canonical_Smiles>
OCCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)[O-]

> <MMDid>
30022

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3  8  1  0
  5  8  1  0
  7  8  2  0
  4  9  1  0
  7 10  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  6 11  1  0
  9 12  2  0
 10 13  2  0
M  CHG  1  11   1
M  END
> <Source_Id>
CE6316

> <Synonyms>
N,N-dimethyldopaminequinone

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N,N-dimethyldopaminequinone

> <Canonical_Smiles>
C[NH+](C)CCC1=CC(=O)C(=O)C=C1

> <MMDid>
30023

> <Molecular_Formula>
C10H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
180.103003

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  1
  9 19  1  0
 15 20  2  0
 15 21  1  0
 10 22  1  0
 14 22  1  0
M  END
> <Source_Id>
CE6369

> <Synonyms>
3,5-diiodo-L-thyronine

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3,5-diiodo-L-thyronine

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O

> <MMDid>
30024

> <Molecular_Formula>
C15H13I2NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.893395

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE6508

> <Synonyms>
5-hydroperoxy-EPA

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-hydroperoxy-EPA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)[O-])OO

> <MMDid>
30025

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
 11 12  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 25 27  2  0
 26 28  2  0
 15 29  1  0
 16 30  1  0
  1 31  1  0
 17 31  2  0
 19 31  1  0
  2 32  1  0
 18 32  2  0
 20 32  1  0
  3 33  1  0
 21 33  2  0
 25 33  1  0
  4 34  1  0
 22 34  2  0
 26 34  1  0
  5 35  1  0
 23 35  2  0
  6 36  1  0
 24 36  2  0
 37 27  1  1
 35 37  1  0
 38 28  1  1
 36 38  1  0
  7 39  1  0
  8 39  1  0
 29 39  1  0
 37 39  1  0
  9 40  1  0
 10 40  1  0
 30 40  1  0
 38 40  1  0
M  END
> <Source_Id>
CE6579

> <Synonyms>
9-cis-beta-carotene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
9-cis-beta-carotene

> <Canonical_Smiles>
CC(=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(=CCCC1(C)C)C)C=CC=C(C)C=C[C@H]2C(=CCCC2(C)C)C

> <MMDid>
30026

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
CE7054

> <Synonyms>
12-oxo-(5Z,8Z,10E)-heptadecatrienoic acid

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-oxo-(5Z,8Z,10E)-heptadecatrienoic acid

> <Canonical_Smiles>
CCCCCC(=O)C=CC=CCC=CCCCC(=O)[O-]

> <MMDid>
30027

> <Molecular_Formula>
C17H25O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
277.179821

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  8 14  1  0
  9 16  1  0
 15 17  1  0
  1 19  1  0
 10 19  2  0
 12 19  1  0
  2 20  1  0
 11 20  1  0
 13 20  2  0
  3 21  1  0
 14 21  2  0
  4 22  1  0
  5 23  1  0
 22 23  2  0
 15 24  1  0
 18 24  1  0
 18 25  2  0
 22 25  1  0
 23 26  1  0
 24 26  2  0
 21 27  1  0
  6 28  1  0
 16 28  1  0
 17 28  1  0
 25 29  1  0
 27 30  2  0
 27 31  1  0
 26 32  1  0
 28 32  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
CE7072

> <Synonyms>
13'-carboxy-gama-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-carboxy-gama-tocotrienol

> <Canonical_Smiles>
CC(=CCCC(=CCCC1(C)CCc2cc([O-])c(C)c(C)c2O1)C)CCC=C(C)C(=O)O

> <MMDid>
30028

> <Molecular_Formula>
C28H39O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
439.284286

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  8 14  1  0
  9 16  1  0
 15 17  1  0
  1 19  1  0
 10 19  2  0
 12 19  1  0
  2 20  1  0
 11 20  1  0
 13 20  2  0
  3 21  1  0
 14 21  2  0
  4 22  1  0
  5 23  1  0
 22 23  2  0
 15 24  1  0
 18 24  1  0
 18 25  2  0
 22 25  1  0
 23 26  1  0
 24 26  2  0
 21 27  1  0
 28  6  1  1
 16 28  1  0
 17 28  1  0
 25 29  1  0
 27 30  1  0
 27 31  1  0
 26 32  1  0
 28 32  1  0
M  END
> <Source_Id>
CE7073

> <Synonyms>
13'-dihydroxy-gama-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-dihydroxy-gama-tocotrienol

> <Canonical_Smiles>
CC(=CCCC(=CCC[C@@]1(C)CCc2cc(O)c(C)c(C)c2O1)C)CCC=C(C)C(O)O

> <MMDid>
30029

> <Molecular_Formula>
C28H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.30831

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 16  1  0
 15 17  1  0
  1 20  1  0
 10 20  2  0
 12 20  1  0
  2 21  1  0
 11 21  1  0
 14 21  2  0
  3 22  1  0
 13 22  2  0
 19 22  1  0
  4 23  1  0
  5 24  1  0
 23 24  2  0
 15 25  1  0
 18 25  1  0
 18 26  2  0
 23 26  1  0
 24 27  1  0
 25 27  2  0
  6 28  1  0
 16 28  1  0
 17 28  1  0
 19 29  1  0
 26 30  1  0
 27 31  1  0
 28 31  1  0
M  END
> <Source_Id>
CE7074

> <Synonyms>
13'-hydroxy-gama-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-hydroxy-gama-tocotrienol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)C)C)CO

> <MMDid>
30030

> <Molecular_Formula>
C28H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.313395

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 18 15  1  1
 19 16  1  1
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 19 23  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE7079

> <Synonyms>
leukotriene A5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
leukotriene A5

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC(=O)[O-]

> <MMDid>
30031

> <Molecular_Formula>
C20H27O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
315.195471

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
  3 16  2  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE7080

> <Synonyms>
15(S)-hydroperoxy-EPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15(S)-hydroperoxy-EPE

> <Canonical_Smiles>
CCC=C[C@H](OO)C=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30032

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7081

> <Synonyms>
15(R)-HEPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15(R)-HEPE

> <Canonical_Smiles>
CCC=CC[C@@H](O)C=CC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30033

> <Molecular_Formula>
C20H29O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
317.211121

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE7083

> <Synonyms>
leukotriene B5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
leukotriene B5

> <Canonical_Smiles>
CCC=CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
30034

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7085

> <Synonyms>
5-HEPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-HEPE

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)[O-]

> <MMDid>
30035

> <Molecular_Formula>
C20H29O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
317.211121

$$$$

  SciTegic01210910592D

 43 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 13 16  2  0
 14 17  1  0
 18 19  1  0
 18 22  1  0
 23 21  1  1
 15 24  1  0
 25 16  1  1
 24 25  1  0
 19 26  1  0
 17 27  1  0
 20 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 20 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 24 34  1  1
 26 35  1  0
 27 36  2  0
 27 37  1  0
 28 38  2  0
 28 39  1  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 21 43  1  0
 25 43  1  0
M  CHG  3  35  -1  37  -1  39  -1
M  END
> <Source_Id>
CE7086

> <Synonyms>
leukotriene C5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
leukotriene C5

> <Canonical_Smiles>
CCC=CCC=CCC=CC=CC=C[C@@H](SC[C@H](N=C([O-])CC[C@@H](N)C(=O)O)C(=NCC(=O)[O-])O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
30036

> <Molecular_Formula>
C30H42N3O9S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
620.262531

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 13 16  2  0
 14 17  1  0
 19 20  1  0
 15 21  1  0
 22 16  1  1
 21 22  1  0
 17 23  1  0
 18 24  1  0
 20 25  1  0
 20 26  1  1
 18 27  1  0
 25 27  2  0
 21 28  1  1
 23 29  2  0
 23 30  1  0
 24 31  2  0
 24 32  1  0
 25 33  1  0
 19 34  1  0
 22 34  1  0
M  END
> <Source_Id>
CE7087

> <Synonyms>
leukotriene D5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
leukotriene D5

> <Canonical_Smiles>
CCC=CCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=NCC(=O)O)O)[C@H](O)CCCC(=O)O

> <MMDid>
30037

> <Molecular_Formula>
C25H38N2O6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.245059

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 15 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7088

> <Synonyms>
PGH3

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
PGH3

> <Canonical_Smiles>
CCC=CC[C@@H](O)C=C[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CC=CCCCC(=O)[O-]

> <MMDid>
30038

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  1  0
  2 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7090

> <Synonyms>
18R-HEPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
18R-HEPE

> <Canonical_Smiles>
CC[C@H](O)C=CC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30039

> <Molecular_Formula>
C20H29O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
317.211121

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
CE7091

> <Synonyms>
15(R)-hydroperoxy-EPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15(R)-hydroperoxy-EPE

> <Canonical_Smiles>
CCC=CC[C@@H](OO)C=CC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30040

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE7092

> <Synonyms>
15-oxo-PGE1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-oxo-PGE1

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)[O-]

> <MMDid>
30041

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE7093

> <Synonyms>
13,14-dihydro-15-oxo-PGE1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13,14-dihydro-15-oxo-PGE1

> <Canonical_Smiles>
CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)[O-]

> <MMDid>
30042

> <Molecular_Formula>
C20H33O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
353.232251

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE7094

> <Synonyms>
13,14-dihydro-PGE1

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13,14-dihydro-PGE1

> <Canonical_Smiles>
CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)[O-]

> <MMDid>
30043

> <Molecular_Formula>
C20H35O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
355.247901

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE7096

> <Synonyms>
5,15-DiHETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,15-DiHETE

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CCC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
30044

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE7097

> <Synonyms>
5-oxo-12(S)-hydroxy-eicosa-6E,8Z,10E,14Z-tetraenoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-oxo-12(S)-hydroxy-eicosa-6E,8Z,10E,14Z-tetraenoate

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)C=CC=CC=CC(=O)CCCC(=O)[O-]

> <MMDid>
30045

> <Molecular_Formula>
C20H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.206036

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 14 17  1  0
 16 17  1  0
 18 13  1  1
 16 18  1  0
 11 19  1  0
 14 20  1  0
 15 21  2  0
 17 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 18 26  1  0
 20 26  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE7105

> <Synonyms>
11-dehydro-15-keto-TXB2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-dehydro-15-keto-TXB2

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

> <MMDid>
30046

> <Molecular_Formula>
C20H29O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
365.195866

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 14 17  1  0
 16 17  1  0
 18 13  1  1
 16 18  1  0
 11 19  1  0
 14 20  1  0
 15 21  2  0
 17 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 18 26  1  0
 20 26  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE7106

> <Synonyms>
11-dehydro-13,14-dihydro-15-oxo-TXB2

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
11-dehydro-13,14-dihydro-15-oxo-TXB2

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

> <MMDid>
30047

> <Molecular_Formula>
C20H31O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.211516

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  2  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 18 14  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7109

> <Synonyms>
5(S),6(S)-epoxy-15(R)-HEPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5(S),6(S)-epoxy-15(R)-HEPE

> <Canonical_Smiles>
CCC=CC[C@H](O)C=CC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)[O-]

> <MMDid>
30048

> <Molecular_Formula>
C20H27O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
331.190386

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
  2 17  1  0
 13 17  1  0
 18 14  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7110

> <Synonyms>
5,6-epoxy,18R-HEPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-epoxy,18R-HEPE

> <Canonical_Smiles>
CC[C@H](O)C=CC=CCC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)[O-]

> <MMDid>
30049

> <Molecular_Formula>
C20H27O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
331.190386

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7111

> <Synonyms>
5-oxo-EPE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-oxo-EPE

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CC=CC(=O)CCCC(=O)[O-]

> <MMDid>
30050

> <Molecular_Formula>
C20H27O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
315.195471

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  2  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE7112

> <Synonyms>
15-epi-lipoxin A5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-epi-lipoxin A5

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
30051

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  2  0
  6  9  1  0
  7 10  1  0
  9 12  2  0
 11 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE7113

> <Synonyms>
15-epi-lipoxin B5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
15-epi-lipoxin B5

> <Canonical_Smiles>
CCC=CC[C@@H](O)[C@H](O)C=CC=CC=CC=C[C@H](O)CCCC(=O)[O-]

> <MMDid>
30052

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
CE7115

> <Synonyms>
20-hydroxy-leukotriene B5

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
20-hydroxy-leukotriene B5

> <Canonical_Smiles>
OCC\C=C/C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)[O-]

> <MMDid>
30053

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 17  1  0
 16 18  1  0
  1 20  1  0
 11 20  2  0
 13 20  1  0
  2 21  1  0
 12 21  1  0
 15 21  2  0
  3 22  1  0
 14 22  2  0
 19 22  1  0
  4 23  1  0
  5 24  1  0
 23 24  1  0
  6 25  1  0
 16 26  1  0
 25 26  2  0
 23 27  2  0
 25 27  1  0
 24 28  2  0
 26 28  1  0
  7 29  1  0
 17 29  1  0
 18 29  1  0
 19 30  1  0
 27 31  1  0
 28 32  1  0
 29 32  1  0
M  END
> <Source_Id>
CE7144

> <Synonyms>
13'-hydroxy-alpha-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-hydroxy-alpha-tocotrienol

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C)C)CO

> <MMDid>
30054

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 17  1  0
 16 18  1  0
  1 19  1  0
 11 19  2  0
 13 19  1  0
  2 20  1  0
 12 20  1  0
 14 20  2  0
  3 21  1  0
 15 21  2  0
  4 22  1  0
  5 23  1  0
 22 23  1  0
  6 24  1  0
 16 25  1  0
 24 25  2  0
 22 26  2  0
 24 26  1  0
 23 27  2  0
 25 27  1  0
 21 28  1  0
  7 29  1  0
 17 29  1  0
 18 29  1  0
 26 30  1  0
 28 31  2  0
 28 32  1  0
 27 33  1  0
 29 33  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
CE7145

> <Synonyms>
13'-carboxy-alpha-tocotrienol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13'-carboxy-alpha-tocotrienol

> <Canonical_Smiles>
CC(=CCCC(=CCCC1(C)CCc2c(C)c([O-])c(C)c(C)c2O1)C)CCC=C(C)C(=O)O

> <MMDid>
30055

> <Molecular_Formula>
C29H41O4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
453.299936

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  3 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
CE7172

> <Synonyms>
14,15-DiHETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
14,15-DiHETE

> <Canonical_Smiles>
CCCCCC(O)C(O)C=CC=CC=CCC=CCCCC(=O)[O-]

> <MMDid>
30056

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  8  1  0
  4  9  2  0
 10  6  1  1
  3 11  1  0
  9 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
  8 16  1  0
  8 17  1  1
  4 18  1  0
  7 18  2  0
  5 19  1  0
 15 19  2  0
  7 20  1  0
  9 20  1  0
 10 21  1  0
 12 21  2  0
 12 22  1  0
 13 23  2  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
  6 30  1  0
 11 30  1  0
M  CHG  3  22  -1  24  -1  26  -1
M  END
> <Source_Id>
CE7220

> <Synonyms>
S-[2-carboxy-1-(1H-imidazol-4-yl)ethyl]glutathione

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-[2-carboxy-1-(1H-imidazol-4-yl)ethyl]glutathione

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC(CC(=O)[O-])c1cnc[nH]1)C(=NCC(=O)[O-])O)[O-])C(=O)O

> <MMDid>
30057

> <Molecular_Formula>
C16H20N5O8S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
442.101614

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7221

> <Synonyms>
12-HETrE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12-HETrE

> <Canonical_Smiles>
CCCCCC=CCC(O)CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30058

> <Molecular_Formula>
C20H33O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
321.242421

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  4 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7228

> <Synonyms>
13-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
13-HETE

> <Canonical_Smiles>
CCCCCC=CC(O)C=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30059

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7231

> <Synonyms>
7-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7-HETE

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC(=O)[O-]

> <MMDid>
30060

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7234

> <Synonyms>
10-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
10-HETE

> <Canonical_Smiles>
CCCCCC=CCC=CC(O)C=CCC=CCCCC(=O)[O-]

> <MMDid>
30061

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  2 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7243
M_18harachd_r

> <Synonyms>
18-HETE
18 hydroxy arachidonic acid

> <Source>
Edinburgh_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
18-HETE

> <Canonical_Smiles>
CCC(O)CCC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30062

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
  2 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
CE7244

> <Synonyms>
17-HETE

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
17-HETE

> <Canonical_Smiles>
CCCC(O)CC=CCC=CCC=CCC=CCCCC(=O)[O-]

> <MMDid>
30063

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  3 11  2  0
  9 11  1  0
  6 12  1  0
  9 12  2  0
  5 13  1  0
 10 13  2  0
  4 14  2  0
 11 14  1  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  1  0
 16 19  2  0
 18 19  1  0
 16 20  1  0
 17 20  2  0
 17 21  1  0
 20 22  1  0
M  END
> <Source_Id>
CN0009

> <Synonyms>
Benzo[a]pyrene-2,3-diol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-2,3-diol

> <Canonical_Smiles>
Oc1cc2ccc3c4ccccc4cc5ccc(c1O)c2c35

> <MMDid>
30064

> <Molecular_Formula>
C20H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.08373

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
  5 11  1  0
  8 11  1  0
  4 12  2  0
 10 12  1  0
  6 13  2  0
 12 13  1  0
  9 14  1  0
 13 14  1  0
  7 15  2  0
 10 16  2  0
 11 17  2  0
 15 17  1  0
 14 18  2  0
 16 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
M  END
> <Source_Id>
CN0010

> <Synonyms>
Benzo[a]pyrene-4,5-diol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-4,5-diol

> <Canonical_Smiles>
Oc1c(O)c2cc3ccccc3c4ccc5cccc1c5c24

> <MMDid>
30065

> <Molecular_Formula>
C20H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.08373

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  8  2  0
  7  9  2  0
  2 11  1  0
  4 11  1  0
  3 12  2  0
  6 12  1  0
  5 13  1  0
 10 13  2  0
  7 14  1  0
 10 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 15 18  2  0
 17 18  1  0
 14 19  2  0
 15 19  1  0
 16 20  2  0
 19 20  1  0
 16 21  1  0
 20 22  1  0
M  END
> <Source_Id>
CN0011

> <Synonyms>
Benzo[a]pyrene-9,10-diol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-9,10-diol

> <Canonical_Smiles>
Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45

> <MMDid>
30066

> <Molecular_Formula>
C20H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.08373

$$$$

  SciTegic01210910592D

 21 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  3 11  2  0
  9 11  1  0
  5 12  1  0
  9 12  2  0
  6 13  1  0
 10 13  2  0
  4 14  2  0
 11 14  1  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  1  0
 16 19  2  0
 18 19  1  0
 16 20  1  0
 17 20  1  0
 17 21  1  0
 20 21  1  0
M  END
> <Source_Id>
CN0012

> <Synonyms>
Benzo[a]pyrene-2,3-oxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Benzo[a]pyrene-2,3-oxide

> <Canonical_Smiles>
O1C2C=c3ccc4cc5ccccc5c6ccc(C12)c3c46

> <MMDid>
30067

> <Molecular_Formula>
C20H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088815

$$$$

  SciTegic01210910592D

 24 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  3  4  2  0
  1  6  1  0
  5  7  2  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 12 13  2  0
  7 15  1  0
 12 15  1  0
  6 16  2  0
 14 16  1  0
 13 17  1  0
 14 17  2  0
  8 18  2  0
 16 18  1  0
  9 19  2  0
 11 20  2  0
 19 20  1  0
 10 21  2  0
 19 21  1  0
 15 22  2  0
 20 22  1  0
 17 23  1  0
 22 23  1  0
 18 24  1  0
 21 24  1  0
 23 24  2  0
M  END
> <Source_Id>
CN0016

> <Synonyms>
Dibenzo[a,l]pyrene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dibenzo[a,l]pyrene

> <Canonical_Smiles>
c1ccc2c(c1)cc3ccc4cccc5c6ccccc6c2c3c45

> <MMDid>
30068

> <Molecular_Formula>
C24H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.10955

$$$$

  SciTegic01210910592D

 25 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  1  0
  4 13  1  0
  8 13  1  0
  9 14  1  0
 12 14  2  0
  5 15  2  0
  7 16  2  0
 15 16  1  0
  6 17  2  0
 15 17  1  0
 10 18  2  0
 12 19  1  0
 18 19  1  0
 11 20  1  0
 13 21  2  0
 16 21  1  0
 14 22  1  0
 21 22  1  0
 17 23  1  0
 18 23  1  0
 22 23  2  0
 19 24  1  0
 20 24  1  0
 20 25  1  0
 24 25  1  0
M  END
> <Source_Id>
CN0017

> <Synonyms>
Dibenzo[a,l]pyrene-11,12-epoxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dibenzo[a,l]pyrene-11,12-epoxide

> <Canonical_Smiles>
C1C=C2C(C=c3ccc4cccc5c6ccccc6c2c3c45)C7OC17

> <MMDid>
30069

> <Molecular_Formula>
C24H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.120115

$$$$

  SciTegic01210910592D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  1  0
  4 13  1  0
  8 13  1  0
  9 14  1  0
 12 14  2  0
  5 15  2  0
  7 16  2  0
 15 16  1  0
  6 17  2  0
 15 17  1  0
 10 18  2  0
 12 19  1  0
 18 19  1  0
 11 20  1  0
 13 21  2  0
 16 21  1  0
 14 22  1  0
 21 22  1  0
 17 23  1  0
 18 23  1  0
 22 23  2  0
 19 24  1  0
 20 24  1  0
 20 25  1  1
 24 26  1  1
M  END
> <Source_Id>
CN0018

> <Synonyms>
Dibenzo[a,l]pyrene-11,12-diol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dibenzo[a,l]pyrene-11,12-diol

> <Canonical_Smiles>
O[C@H]1CC=C2C(C=c3ccc4cccc5c6ccccc6c2c3c45)[C@@H]1O

> <MMDid>
30070

> <Molecular_Formula>
C24H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.13068

$$$$

  SciTegic01210910592D

 27 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
  4 11  1  0
  8 11  1  0
  9 12  1  0
 10 12  2  0
  5 13  2  0
  7 14  2  0
 13 14  1  0
  6 15  2  0
 13 15  1  0
 10 16  1  0
 11 17  2  0
 14 17  1  0
 12 18  1  0
 17 18  1  0
 15 19  1  0
 18 19  2  0
 16 20  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 20 23  2  0
 22 24  1  0
 23 24  1  0
 21 25  1  1
 22 26  1  1
 23 27  1  0
 24 27  1  1
M  END
> <Source_Id>
CN0019

> <Synonyms>
Dibenzo[a,l]pyrene-11,12-diol-13,14-epoxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dibenzo[a,l]pyrene-11,12-diol-13,14-epoxide

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)C2C=c3ccc4cccc5c6ccccc6c(C2=C7O[C@@H]17)c3c45

> <MMDid>
30071

> <Molecular_Formula>
C24H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.109945

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  1  0
 11 12  2  0
  1 13  1  0
  2 14  1  0
  7 15  2  0
 11 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 14 17  1  0
 16 17  1  0
 12 18  1  0
 13 18  2  0
 10 19  2  0
 15 19  1  0
 14 20  2  0
 18 20  1  0
 19 20  1  0
M  END
> <Source_Id>
CN0020

> <Synonyms>
7,12-Dimethylbenz[a]anthracene

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7,12-Dimethylbenz[a]anthracene

> <Canonical_Smiles>
Cc1c2ccccc2c(C)c3c1ccc4ccccc34

> <MMDid>
30072

> <Molecular_Formula>
C20H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.1252

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  2  0
 11 13  1  0
  6 14  2  0
 12 14  1  0
 13 14  1  0
  7 15  1  0
 11 15  2  0
  9 16  2  0
  8 17  1  0
 16 17  1  0
 10 18  1  0
 12 19  2  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 20  1  0
 18 21  1  0
 20 21  1  0
M  END
> <Source_Id>
CN0021

> <Synonyms>
7,12-Dimethylbenz[a]anthracene-3,4-oxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7,12-Dimethylbenz[a]anthracene-3,4-oxide

> <Canonical_Smiles>
Cc1c2C=CC3C4OC4CC=C3c2c(C)c5ccccc15

> <MMDid>
30073

> <Molecular_Formula>
C20H18O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.135765

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  5 13  2  0
 11 13  1  0
  6 14  2  0
 12 14  1  0
 13 14  1  0
  7 15  1  0
 11 15  2  0
  9 16  2  0
  8 17  1  0
 16 17  1  0
 10 18  1  0
 12 19  2  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 20  1  0
 18 21  1  1
 20 22  1  1
M  END
> <Source_Id>
CN0022

> <Synonyms>
7,12-Dimethylbenz[a]anthracene-3,4-diol

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7,12-Dimethylbenz[a]anthracene-3,4-diol

> <Canonical_Smiles>
Cc1c2C=CC3[C@@H](O)[C@H](O)CC=C3c2c(C)c4ccccc14

> <MMDid>
30074

> <Molecular_Formula>
C20H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.14633

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1  9  1  0
  2 10  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
 11 12  1  0
  7 13  1  0
  9 13  2  0
  8 14  1  0
 10 15  2  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 16 19  2  0
 18 20  1  0
 19 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 20 23  1  1
M  END
> <Source_Id>
CN0023

> <Synonyms>
7,12-Dimethylbenz[a]anthracene-3,4-diol-1,2-epoxide

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
7,12-Dimethylbenz[a]anthracene-3,4-diol-1,2-epoxide

> <Canonical_Smiles>
Cc1c2C=CC3[C@@H](O)[C@H](O)[C@@H]4OC4=C3c2c(C)c5ccccc15

> <MMDid>
30075

> <Molecular_Formula>
C20H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.125595

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
C04707

> <Synonyms>
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate

> <Source>
Edinburgh_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)[O-]

> <MMDid>
30076

> <Molecular_Formula>
C20H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.200951

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
  8 11  2  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
M_12RHPET_c

> <Synonyms>
12R-Hydroperoxyeicosatetraenoate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12R-Hydroperoxyeicosatetraenoate

> <Canonical_Smiles>
CCCCCCCC[C@H](CCC=CC=CC=CC=CC(=O)[O-])OO

> <MMDid>
30077

> <Molecular_Formula>
C20H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
335.221686

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
M_12harachd_r

> <Synonyms>
12 hydroxy arachidonic acid

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
12 hydroxy arachidonic acid

> <Canonical_Smiles>
CCCCCC=CCC(=CCC=CCC=CCCCC(=O)O)[O-]

> <MMDid>
30078

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  2  0
 11 12  1  0
 13 14  1  0
  7 15  1  0
 18  1  1  1
  9 18  1  0
 19  2  1  1
 10 19  1  0
  3 20  2  0
  8 21  1  0
 11 21  2  0
 12 22  2  0
 16 22  1  0
 20 22  1  0
 16 23  1  0
 17 23  1  0
 24 13  1  1
 18 24  1  0
 25 14  1  1
 21 25  1  0
 17 26  1  0
 20 26  1  0
  4 27  1  0
  5 27  1  0
 19 27  1  0
 28  6  1  1
 15 28  1  0
 24 28  1  0
 25 28  1  0
 23 29  1  1
 26 30  1  0
 27 31  1  0
M  END
> <Source_Id>
M_1a25dhvitd2_m

> <Synonyms>
1-alpha,25-Dihydroxyvitamin D2

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1-alpha,25-Dihydroxyvitamin D2

> <Canonical_Smiles>
C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)CC(O)C3=C)CCC[C@]12C

> <MMDid>
30079

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
 10 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  1  0
  6 16  1  0
  1 18  2  0
  8 18  1  0
  2 19  1  0
  9 19  1  0
  7 20  1  0
 10 20  2  0
 11 21  2  0
 17 21  1  0
 18 21  1  0
 12 22  1  0
 17 22  1  0
 13 23  1  0
 19 23  1  0
 14 24  1  0
 20 24  1  0
 15 25  1  0
  3 26  1  0
  4 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  0
M  END
> <Source_Id>
M_2425dhvitd3_m

> <Synonyms>
24R,25-Dihydroxyvitamin D3

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
24R,25-Dihydroxyvitamin D3

> <Canonical_Smiles>
CC(CC[C@@H](O)C(C)(C)O)C1CCC2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C

> <MMDid>
30080

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_24nph_c

> <Synonyms>
2,4 dihydroxy nitrophenol

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2,4 dihydroxy nitrophenol

> <Canonical_Smiles>
Oc1cc(ccc1[O-])N(=O)=O

> <MMDid>
30081

> <Molecular_Formula>
C6H4NO4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
154.013485

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  2  0
 12 13  1  0
 10 14  1  0
 15 16  1  0
  7 17  1  0
  1 19  2  0
 10 19  1  0
 20  2  1  1
  9 20  1  0
 21  3  1  1
 11 21  1  0
  8 22  1  0
 12 22  2  0
 13 23  2  0
 18 23  1  0
 19 23  1  0
 14 24  1  0
 18 24  1  0
 15 25  1  0
 20 25  1  0
 26 16  1  1
 22 26  1  0
  4 27  1  0
  5 27  1  0
 21 27  1  0
 28  6  1  1
 17 28  1  0
 25 28  1  0
 26 28  1  0
 24 29  1  1
 27 30  1  0
M  END
> <Source_Id>
M_25hvitd2_m

> <Synonyms>
25-Hydroxyvitamin D2

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
25-Hydroxyvitamin D2

> <Canonical_Smiles>
C[C@H](C=C[C@H](C)C(C)(C)O)C1CC[C@H]2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C

> <MMDid>
30082

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  1 16  1  0
  6 17  1  1
  4 21  1  0
 10 21  1  0
  7 22  1  1
 18 23  1  0
 19 23  1  0
 20 23  2  0
 22 23  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
M_3amp_l

> <Synonyms>
3'-AMP

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3'-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)[O-])[C@H]3O

> <MMDid>
30083

> <Molecular_Formula>
C10H13N5O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
346.054713

$$$$

  SciTegic01210910592D

 60 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 39 40  1  0
 41 42  1  0
  1 44  1  0
  2 44  1  0
 21 44  2  0
  3 45  1  0
 22 45  1  0
 23 45  2  0
  4 46  1  0
 24 46  1  0
 25 46  2  0
  5 47  1  0
 26 47  1  0
 27 47  2  0
  6 48  1  0
 28 48  1  0
 29 48  2  0
  7 49  1  0
 30 49  1  0
 31 49  2  0
  8 50  1  0
 32 50  1  0
 33 50  2  0
  9 51  1  0
 34 51  1  0
 35 51  2  0
 10 52  1  0
 36 52  1  0
 37 52  2  0
 11 53  1  0
 38 53  1  0
 39 53  2  0
 40 54  1  0
 43 54  2  0
 41 55  2  0
 43 55  1  0
 42 56  2  0
 54 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  2  0
M  CHG  1  58  -1
M  END
> <Source_Id>
M_3dphb_m

> <Synonyms>
3-Decaprenyl-4-hydroxybenzoate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Decaprenyl-4-hydroxybenzoate

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1cc(ccc1[O-])C(=O)O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
30084

> <Molecular_Formula>
C57H85O3

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
817.649321

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  1  0
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  CHG  3  34  -1  38  -1  39  -1
M  END
> <Source_Id>
M_3hbcoa_DASH_R_m

> <Synonyms>
(R)-3-Hydroxybutanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30085

> <Molecular_Formula>
C25H39N7O18P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
850.126873

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  1  0
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  CHG  3  34  -1  38  -1  39  -1
M  END
> <Source_Id>
M_3hbcoa_m
M_3hbcoa_x

> <Synonyms>
(S)-3-Hydroxybutanoyl-CoA
(S)-3-Hydroxybutanoyl-CoA

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxybutanoyl-CoA

> <Canonical_Smiles>
C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30086

> <Molecular_Formula>
C25H39N7O18P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
850.126873

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 22 28  2  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
  8 33  1  0
 15 34  1  0
 17 35  1  1
 19 36  1  0
 22 37  1  0
 24 38  2  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 23 48  1  0
 18 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 24 54  1  0
M  CHG  3  34  -1  37  -1  39  -1
M  END
> <Source_Id>
M_3hibutcoa_m

> <Synonyms>
(S)-3-Hydroxyisobutyryl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-3-Hydroxyisobutyryl-CoA

> <Canonical_Smiles>
C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30087

> <Molecular_Formula>
C25H39N7O18P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
850.126873

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  7  1  0
  6  8  1  0
 13  9  1  1
  3 14  1  0
  4 15  1  0
 13 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  1 24  1  0
  2 24  1  0
 10 24  1  0
 19 24  1  0
 20 25  1  0
  6 26  1  0
 14 26  2  0
  5 27  1  0
 22 27  2  0
 11 28  2  0
 20 28  1  0
 11 29  1  0
 21 29  2  0
 12 30  2  0
 16 30  1  0
 12 31  1  0
 21 31  1  0
 23 31  1  1
  7 32  1  0
 14 33  1  0
 15 34  2  0
 17 35  1  1
 19 36  1  1
 22 37  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 23 47  1  0
 18 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  8 53  1  0
 15 53  1  0
M  CHG  3  33  -1  37  -1  38  -1
M  END
> <Source_Id>
M_3hpcoa_c
M_3hpcoa_m
M_3hpcoa_x

> <Synonyms>
3-Hydroxypropionyl-CoA
3-Hydroxypropionyl-CoA
3-Hydroxypropionyl-CoA

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
3-Hydroxypropionyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CCO)[O-])[O-]

> <MMDid>
30088

> <Molecular_Formula>
C24H37N7O18P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
836.111223

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  1
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <Source_Id>
M_3ohodcoa_x

> <Synonyms>
3-Oxooctadecanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxooctadecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
30089

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1043.321949

$$$$

  SciTegic01210910592D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 25 35  1  0
 30 35  1  0
 36 31  1  1
 26 37  1  0
 30 38  1  0
 36 41  1  0
 40 41  1  0
 39 43  2  0
 39 44  1  0
 42 45  1  0
 40 46  1  0
  2 47  1  0
  3 47  1  0
 32 47  1  0
 42 47  1  0
 43 48  1  0
 28 49  1  0
 37 49  2  0
 27 50  1  0
 45 50  2  0
 33 51  2  0
 43 51  1  0
 33 52  1  0
 44 52  2  0
 34 53  2  0
 39 53  1  0
 34 54  1  0
 44 54  1  0
 46 54  1  1
 35 55  2  0
 37 56  1  0
 38 57  2  0
 40 58  1  1
 42 59  1  1
 45 60  1  0
 31 68  1  0
 32 69  1  0
 36 70  1  0
 46 70  1  0
 41 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 29 76  1  0
 38 76  1  0
M  CHG  3  56  -1  60  -1  61  -1
M  END
> <Source_Id>
M_3ohxccoa_x

> <Synonyms>
3-Oxohexacosyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxohexacosyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30090

> <Molecular_Formula>
C47H81N7O18P3S

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1156.455523

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  1
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  CHG  3  44  -1  48  -1  49  -1
M  END
> <Source_Id>
M_3otdcoa_x

> <Synonyms>
3-Oxotetradecanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3-Oxotetradecanoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30091

> <Molecular_Formula>
C35H57N7O18P3S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
988.267723

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_4hbz_m

> <Synonyms>
4-Hydroxybenzoate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-Hydroxybenzoate

> <Canonical_Smiles>
OC(=O)c1ccc([O-])cc1

> <MMDid>
30092

> <Molecular_Formula>
C7H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
137.023321

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4 10  2  0
  5 10  1  0
  9 10  1  0
  6 11  2  0
  7 11  1  0
  8 13  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 12 16  1  0
 11 19  1  0
 14 19  1  0
 17 19  2  0
 18 19  2  0
M  CHG  1  13   1
M  END
> <Source_Id>
M_4mtolbutamide_c

> <Synonyms>
4 hydroxy tolbutamide

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4 hydroxy tolbutamide

> <Canonical_Smiles>
CCCC[NH+]=C(O)NS(=O)(=O)c1ccc(CO)cc1

> <MMDid>
30093

> <Molecular_Formula>
C12H19N2O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
287.107103

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  6 13  1  0
 10 14  1  0
 11 14  2  0
 12 14  2  0
 13 14  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_4nphsf_c

> <Synonyms>
4-Nitrophenyl sulfate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4-Nitrophenyl sulfate

> <Canonical_Smiles>
[O-]S(=O)(=O)Oc1ccc(cc1)N(=O)=O

> <MMDid>
30094

> <Molecular_Formula>
C6H4NO6S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
217.975386

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  7  5  1  1
  3  8  1  0
  9 10  1  0
  7 11  1  0
  1 12  1  0
  2 12  1  0
  6 12  1  0
  9 12  1  0
  4 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  2  0
 11 19  1  0
  6 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  2  0
  5 24  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
M_4ppcys_c

> <Synonyms>
N-((R)-4-Phosphopantothenoyl)-L-cysteine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-((R)-4-Phosphopantothenoyl)-L-cysteine

> <Canonical_Smiles>
CC(C)(CP(=O)(O)O)[C@@H](O)C(=NCCC(=N[C@@H](CS)C(=O)O)[O-])O

> <MMDid>
30095

> <Molecular_Formula>
C12H22N2O8PS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
385.082902

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  2  6  1  0
  5  6  2  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_56dthm_c

> <Synonyms>
5,6-Dihydrothymine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-Dihydrothymine

> <Canonical_Smiles>
CC1CN=C(O)N=C1[O-]

> <MMDid>
30096

> <Molecular_Formula>
C5H7N2O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
127.050204

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
M_56dura_c

> <Synonyms>
5,6-dihydrouracil

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5,6-dihydrouracil

> <Canonical_Smiles>
OC1=NC(=[NH+]CC1)O

> <MMDid>
30097

> <Molecular_Formula>
C4H7N2O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
115.051302

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
 14 15  1  0
  8 16  1  0
 14 16  1  0
  6 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 12 24  1  0
 16 24  1  0
 25  2  1  1
 10 25  1  0
 15 25  1  0
 17 25  1  0
 13 26  2  0
 18 27  1  1
 19 28  1  1
 20 29  1  1
 22 30  2  0
 22 31  1  0
 17 32  1  1
 23 32  1  1
 21 33  1  0
 23 33  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
M_5adtststeroneglc_c
M_5adtststeroneglc_e
M_5adtststeroneglc_r

> <Synonyms>
5alpha-Dihydrotestosterone glucuronide
5alpha-Dihydrotestosterone glucuronide
5alpha-Dihydrotestosterone glucuronide

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5alpha-Dihydrotestosterone glucuronide

> <Canonical_Smiles>
C[C@]12CCC(=O)CC1CCC3C2CC[C@]4(C)[C@@H](CCC34)O[C@@H]5O[C@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
30098

> <Molecular_Formula>
C25H37O8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
465.248296

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
M_5adtststerones_c

> <Synonyms>
5alpha-Dihydrotestosterone sulfate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5alpha-Dihydrotestosterone sulfate

> <Canonical_Smiles>
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]34)OS(=O)(=O)[O-]

> <MMDid>
30099

> <Molecular_Formula>
C19H29O5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.173022

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 17  2  0
  2 17  1  0
  3 18  2  0
  4 18  1  0
 15 19  1  0
 16 19  1  0
  5 20  1  0
  7 21  1  0
  6 22  1  0
  9 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 30 31  2  0
 17 32  1  0
 30 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 39 40  2  0
 15 41  1  0
 18 41  1  0
 16 42  2  0
 31 42  1  0
 19 43  2  0
 30 43  1  0
 20 44  1  0
 26 44  2  0
 21 45  1  0
 25 45  2  0
 22 46  1  0
 28 46  2  0
 23 47  1  0
 27 47  2  0
 24 48  1  0
 32 48  1  0
 31 49  1  0
 39 49  1  0
 33 50  2  0
 39 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  2  0
 29 56  1  0
 32 57  2  0
 33 58  1  0
 34 59  2  0
 34 60  1  0
 35 61  2  0
 35 62  1  0
 36 63  2  0
 36 64  1  0
 37 65  2  0
 37 66  1  0
 38 67  2  0
 38 68  1  0
M  CHG  6  51  -1  52  -1  53  -1  54  -1  56  -1  58  -1
M  END
> <Source_Id>
M_5dhf_c

> <Synonyms>
pentaglutamyl folate (DHF)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
pentaglutamyl folate (DHF)

> <Canonical_Smiles>
OC(=O)C(CCC(=NC(CCC(=NC(CCC(=NC(CCC(=NC(CCC(=O)[O-])C(=O)O)[O-])C(=O)O)[O-])C(=O)O)[O-])C(=O)O)[O-])NC(=O)c1ccc(NCc2cnc3NC(=N)N=C([O-])c3n2)cc1

> <MMDid>
30100

> <Molecular_Formula>
C39H41N11O18

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
11

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
951.259815

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
  9 21  2  0
 20 22  2  0
  7 23  1  0
 11 23  1  0
  8 24  1  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 16 26  1  0
 20 26  1  0
 18 27  2  0
 20 27  1  0
  9 28  1  0
 12 28  1  0
 15 28  1  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
M_5forthf_c

> <Synonyms>
5-Formiminotetrahydrofolate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Formiminotetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=N)C(=NC(=N)N3)O)cc1

> <MMDid>
30101

> <Molecular_Formula>
C20H23N8O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
471.173508

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
M_5fthf_c
M_5fthf_e

> <Synonyms>
5-Formyltetrahydrofolate
5-Formyltetrahydrofolate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5-Formyltetrahydrofolate

> <Canonical_Smiles>
OC(=O)C(CCC(=O)[O-])NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)[O-])cc1

> <MMDid>
30102

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
471.14915

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
M_5oxpro_c

> <Synonyms>
5-Oxoproline

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Oxoproline

> <Canonical_Smiles>
OC(=O)C1CCC(=N1)[O-]

> <MMDid>
30103

> <Molecular_Formula>
C5H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
128.03422

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
M_L2aadp_c
M_L2aadp_m

> <Synonyms>
L-2-Aminoadipate
L-2-Aminoadipate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-2-Aminoadipate

> <Canonical_Smiles>
N[C@@H](CCCC(=O)[O-])C(=O)O

> <MMDid>
30104

> <Molecular_Formula>
C6H10NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
160.060435

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  6 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  CHG  2   9  -1  12  -1
M  END
> <Source_Id>
M_acg5p_m

> <Synonyms>
N-Acetyl-L-glutamyl 5-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-L-glutamyl 5-phosphate

> <Canonical_Smiles>
CC(=N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)[O-])[O-]

> <MMDid>
30105

> <Molecular_Formula>
C7H10NO8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
267.013308

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  6  3  1  1
  6  7  1  0
  5  8  2  0
  6  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_acg5sa_m

> <Synonyms>
N-Acetyl-L-glutamate 5-semialdehyde

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-L-glutamate 5-semialdehyde

> <Canonical_Smiles>
CC(=N[C@@H](CCC=O)C(=O)O)[O-]

> <MMDid>
30106

> <Molecular_Formula>
C7H10NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
172.060435

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  2 10  1  0
  3 11  1  0
  6 12  1  1
  7 13  1  1
  4 17  1  0
  8 17  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 18 19  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
M_acgam1p_c

> <Synonyms>
N-Acetyl-D-glucosamine 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine 1-phosphate

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(=O)(O)O)[O-]

> <MMDid>
30107

> <Molecular_Formula>
C8H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
300.047897

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
  2 10  2  0
  3 11  1  0
  4 12  1  0
  6 13  1  1
  7 14  1  1
  8 15  1  1
M  END
> <Source_Id>
M_acgam_c
M_acgam_e
M_acgam_l

> <Synonyms>
N-Acetyl-D-glucosamine
N-Acetyl-D-glucosamine
N-Acetyl-D-glucosamine

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
N-Acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)O

> <MMDid>
30108

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
  2 10  2  0
  3 11  1  0
  4 12  1  0
  6 13  1  1
  7 14  1  1
  8 15  1  1
M  END
> <Source_Id>
M_acmana_c

> <Synonyms>
N-Acetyl-D-mannosamine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-mannosamine

> <Canonical_Smiles>
CC(=N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)O

> <MMDid>
30109

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
  2 10  2  0
  4 11  1  0
  6 12  1  1
  7 13  1  1
  8 14  1  1
  3 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
M_acmanap_c

> <Synonyms>
N-Acetyl-D-mannosamine 6-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetyl-D-mannosamine 6-phosphate

> <Canonical_Smiles>
CC(=N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)[O-]

> <MMDid>
30110

> <Molecular_Formula>
C8H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
300.047897

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  2 11  1  0
 10 11  1  0
  4 12  2  0
  7 12  1  1
  4 13  1  0
  5 14  1  1
  6 15  1  1
  8 16  1  1
 10 17  2  0
 10 18  1  0
 11 19  1  0
  3 23  1  0
  9 24  1  1
 11 24  1  0
 20 25  1  0
 21 25  1  0
 22 25  2  0
 23 25  1  0
M  CHG  2  13  -1  18  -1
M  END
> <Source_Id>
M_acnamp_c

> <Synonyms>
N-Acetylneuraminate 9-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Acetylneuraminate 9-phosphate

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)[O-])[O-]

> <MMDid>
30111

> <Molecular_Formula>
C11H18NO12P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
387.055568

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  7 13  2  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  3 18  2  0
 13 18  1  0
  3 19  1  0
 14 19  2  0
  4 20  2  0
  7 20  1  0
  4 21  1  0
 14 21  1  0
 15 21  1  1
  1 22  1  0
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 12 27  1  1
  2 32  1  0
  6 33  1  0
 15 33  1  0
  5 34  1  0
 16 34  1  0
 16 35  1  1
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
M_adpglc_c

> <Synonyms>
ADPglucose

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
ADPglucose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
30112

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
587.065496

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  7 13  2  0
  7 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  3 18  2  0
 13 18  1  0
  3 19  1  0
 14 19  2  0
  4 20  2  0
  7 20  1  0
  4 21  1  0
 14 21  1  0
 15 21  1  1
  1 22  1  0
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 12 27  1  1
  2 32  1  0
  6 33  1  0
 15 33  1  0
  5 34  1  0
 16 34  1  0
 16 35  1  1
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
M_adpman_c

> <Synonyms>
ADPmannose

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
ADPmannose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
30113

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
587.065496

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
M_adrn_c
M_adrn_e
M_adrn_x

> <Synonyms>
adrenic acid
adrenic acid
adrenic acid

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
adrenic acid

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)[O-]

> <MMDid>
30114

> <Molecular_Formula>
C22H35O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
331.263156

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  1
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  3  51  -1  55  -1  56  -1
M  END
> <Source_Id>
M_adrncoa_x

> <Synonyms>
adrenyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
adrenyl coenzyme A

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30115

> <Molecular_Formula>
C43H67N7O17P3S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1078.351058

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
M_adrnl_c
M_adrnl_e
D05688

> <Synonyms>
Adrenaline
Adrenaline
Racepinephrine (USAN/INN)

> <Source>
SanDiego_SBML
SanDiego_SBML
KEGG_Drug

> <Origin>
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Adrenaline

> <Canonical_Smiles>
CNCC(O)c1ccc(O)c(O)c1

> <MMDid>
30116

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  2  7  1  0
  8  4  1  1
  3  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  9 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
 12 16  1  0
  8 17  1  0
  9 18  2  0
 16 19  2  0
  1 20  1  0
 10 20  1  0
  5 21  1  0
 17 21  1  1
 11 22  1  0
 17 22  1  0
 15 23  1  0
 16 23  1  0
M  END
> <Source_Id>
M_aflatoxin_c

> <Synonyms>
aflatoxin B1

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
aflatoxin B1

> <Canonical_Smiles>
COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14

> <MMDid>
30117

> <Molecular_Formula>
C17H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06339

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 12 24  1  0
 16 24  1  0
 25  2  1  1
 10 25  1  0
 15 25  1  0
 17 25  1  0
 17 26  2  0
 18 27  1  1
 19 28  1  1
 20 29  1  1
 22 30  2  0
 22 31  1  0
 13 32  1  1
 23 32  1  1
 21 33  1  0
 23 33  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
M_ahandrostanglc_c
M_ahandrostanglc_e
M_ahandrostanglc_r

> <Synonyms>
Etiocholan-3alpha-ol-17-one 3-glucuronide
Etiocholan-3alpha-ol-17-one 3-glucuronide
Etiocholan-3alpha-ol-17-one 3-glucuronide

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Etiocholan-3alpha-ol-17-one 3-glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
30118

> <Molecular_Formula>
C25H37O8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
465.248296

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  1 10  1  0
  3 10  2  0
  3 11  1  0
  5 11  1  0
  8 11  1  0
  6 12  1  1
  7 13  1  1
  2 17  1  0
  4 18  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
M_air_c

> <Synonyms>
5-amino-1-(5-phospho-D-ribosyl)imidazole

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-amino-1-(5-phospho-D-ribosyl)imidazole

> <Canonical_Smiles>
Nc1cncn1C2O[C@H](COP(=O)(O)[O-])[C@@H](O)[C@H]2O

> <MMDid>
30119

> <Molecular_Formula>
C8H13N3O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
294.048565

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
  6 14  1  0
  7 14  1  0
M  CHG  1  10   1
M  END
> <Source_Id>
M_alpam_m

> <Synonyms>
S-aminomethyldihydrolipoamide

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
S-aminomethyldihydrolipoamide

> <Canonical_Smiles>
[NH3+]CSCCC(S)CCCCC(=N)O

> <MMDid>
30120

> <Molecular_Formula>
C9H21N2OS2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
237.110079

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 12 24  1  0
 16 24  1  0
 25  2  1  1
 10 25  1  0
 15 25  1  0
 17 25  1  0
 17 26  2  0
 18 27  1  1
 19 28  1  1
 20 29  1  1
 22 30  2  0
 22 31  1  0
 13 32  1  1
 23 32  1  1
 21 33  1  0
 23 33  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
M_andrstrnglc_c
M_andrstrnglc_e
M_andrstrnglc_r

> <Synonyms>
androsterone glucuronide
androsterone glucuronide
androsterone glucuronide

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
androsterone glucuronide

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-]

> <MMDid>
30121

> <Molecular_Formula>
C25H37O8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
465.248296

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  8  9  2  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  2 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 12 13  1  0
 11 14  2  0
M  END
> <Source_Id>
M_antipyrene_c
D01776
DB01435

> <Synonyms>
antipyrene
Antipyrine (JP15/USP)
 Phenazone (INN)
Antipyrine

> <Source>
SanDiego_SBML
KEGG_Drug
DrugBank

> <Origin>
Human_Metabolite
Drug
Drug

> <PreferredName>
antipyrene

> <Canonical_Smiles>
CN1N(C(=O)C=C1C)c2ccccc2

> <MMDid>
30122

> <Molecular_Formula>
C11H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.094963

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END
> <Source_Id>
M_arachcoa_c

> <Synonyms>
arachidyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
arachidyl coenzyme A

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30123

> <Molecular_Formula>
C41H71N7O17P3S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1058.382358

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
M_arg_DASH_D_x

> <Synonyms>
D-Arginine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Arginine

> <Canonical_Smiles>
NC(=N)NCCC[C@@H]([NH3+])C(=O)O

> <MMDid>
30124

> <Molecular_Formula>
C6H15N4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
175.12005

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
M_arg_DASH_L_c
M_arg_DASH_L_e
M_arg_DASH_L_m

> <Synonyms>
L-Arginine
L-Arginine
L-Arginine

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Arginine

> <Canonical_Smiles>
NC(=N)NCCC[C@H]([NH3+])C(=O)O

> <MMDid>
30125

> <Molecular_Formula>
C6H15N4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
175.12005

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
M_ascb_DASH_L_c
M_ascb_DASH_L_e

> <Synonyms>
L-Ascorbate
L-Ascorbate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Ascorbate

> <Canonical_Smiles>
OC[C@H](O)[C@H]1OC(=O)C(=C1[O-])O

> <MMDid>
30126

> <Molecular_Formula>
C6H7O6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
175.023716

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
M_asp_DASH_D_c
M_asp_DASH_D_e
M_asp_DASH_D_x

> <Synonyms>
D-Aspartate
D-Aspartate
D-Aspartate

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
D-Aspartate

> <Canonical_Smiles>
N[C@H](CC(=O)[O-])C(=O)O

> <MMDid>
30127

> <Molecular_Formula>
C4H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
132.029135

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
M_asp_DASH_L_c
M_asp_DASH_L_e
M_asp_DASH_L_m

> <Synonyms>
L-Aspartate
L-Aspartate
L-Aspartate

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Aspartate

> <Canonical_Smiles>
N[C@@H](CC(=O)[O-])C(=O)O

> <MMDid>
30128

> <Molecular_Formula>
C4H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
132.029135

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  1
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  3  51  -1  55  -1  56  -1
M  END
> <Source_Id>
M_c226coa_x

> <Synonyms>
cervonyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cervonyl coenzyme A

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30129

> <Molecular_Formula>
C43H63N7O17P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1074.319758

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  4  8  1  0
  5  8  1  0
  6  8  2  0
  7  8  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
M_cbp_c
M_cbp_m
M_cbp_r

> <Synonyms>
Carbamoyl phosphate
Carbamoyl phosphate
Carbamoyl phosphate

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Carbamoyl phosphate

> <Canonical_Smiles>
OP(=O)(O)OC(=N)[O-]

> <MMDid>
30130

> <Molecular_Formula>
CH3NO5P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
139.974337

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  1
  1  7  1  0
  5  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  2 11  1  0
M  END
> <Source_Id>
M_cgly_c
M_cgly_e

> <Synonyms>
Cys-Gly
Cys-Gly

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cys-Gly

> <Canonical_Smiles>
N[C@@H](CS)C(=NCC(=O)O)O

> <MMDid>
30131

> <Molecular_Formula>
C5H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.041214

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
  1 25  1  0
  8 25  1  0
  2 26  1  0
  9 26  2  0
 27 18  1  1
 19 27  1  0
 12 28  1  0
 18 28  1  0
 10 29  1  0
 25 29  1  0
 11 30  1  0
 20 31  1  0
 19 32  1  0
 33 21  1  1
 20 34  1  0
 13 35  1  0
 30 36  1  0
 31 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
  5 47  1  0
 14 47  1  0
 27 47  1  0
 31 47  1  0
  6 48  1  0
 29 48  1  0
 30 48  1  0
 34 48  1  0
 41 49  1  0
 16 50  1  0
 35 50  2  0
 15 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  1  1
 34 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  0
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 33 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 17 79  1  0
 45 79  1  0
M  END
> <Source_Id>
M_cholcoads_x

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA

> <Canonical_Smiles>
CC(CC\C=C(/C)\C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@@H](O)C[C@H]7C[C@@H](O)CCC7(C)C6C[C@@H](O)C45C

> <MMDid>
30132

> <Molecular_Formula>
C48H78N7O20P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.423525

$$$$

  SciTegic01210910592D

 81 87  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  9 10  1  0
  8 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 25  1  1  1
  8 25  1  0
  2 26  1  0
 12 27  1  0
 19 27  1  0
 28  9  1  1
 25 28  1  0
 29 10  1  1
 30 18  1  1
 11 31  1  0
 26 31  1  0
 20 32  1  0
 33 21  1  1
 18 34  1  0
 13 35  1  0
 36 29  1  1
 30 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 19 47  1  0
 20 47  1  0
 48  6  1  1
 14 48  1  0
 30 48  1  0
 47 48  1  0
 49  7  1  1
 28 49  1  0
 29 49  1  0
 34 49  1  0
 41 50  1  0
 16 51  1  0
 35 51  2  0
 15 52  1  0
 43 52  2  0
 23 53  2  0
 41 53  1  0
 23 54  1  0
 42 54  2  0
 24 55  1  0
 37 55  1  0
 24 56  1  0
 42 56  1  0
 44 56  1  1
 27 57  1  1
 31 58  2  0
 32 59  1  1
 34 60  1  1
 35 61  1  0
 38 62  1  1
 40 63  1  1
 43 64  1  0
 45 65  2  0
 21 73  1  0
 22 74  1  0
 33 75  1  0
 44 75  1  0
 39 76  1  1
 66 78  1  0
 67 78  1  0
 68 78  2  0
 76 78  1  0
 69 79  1  0
 70 79  2  0
 73 79  1  0
 77 79  1  0
 71 80  1  0
 72 80  2  0
 74 80  1  0
 77 80  1  0
 17 81  1  0
 45 81  1  0
M  CHG  4  55  -1  61  -1  64  -1  66  -1
M  RAD  1  24   1
M  END
> <Source_Id>
M_cholcoaone_x

> <Synonyms>
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])N2[C][N-]c3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7
(C)[C@H]6C[C@H](O)[C@]45C

> <MMDid>
30133

> <Molecular_Formula>
C49H76N7O21P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1223.400594

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  3  51  -1  55  -1  56  -1
M  END
> <Source_Id>
M_clpndcoa_c

> <Synonyms>
clupanodonyl CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
clupanodonyl CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30134

> <Molecular_Formula>
C43H65N7O17P3S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1076.335408

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
 12  8  1  1
 10 12  1  0
 13  9  1  1
 10 14  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  1
  1 18  1  0
 12 18  1  0
 13 18  1  0
 16 19  2  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  CHG  1  18   1
M  END
> <Source_Id>
M_coke_r

> <Synonyms>
cocaine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
cocaine

> <Canonical_Smiles>
COC(=O)[C@H]1C(C[C@H]2CC[C@H]1[NH+]2C)OC(=O)c3ccccc3

> <MMDid>
30135

> <Molecular_Formula>
C17H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.155433

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  7  1  0
  4  8  1  0
M  END
> <Source_Id>
M_csn_c
M_csn_e

> <Synonyms>
Cytosine
Cytosine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Cytosine

> <Canonical_Smiles>
OC1=NC=CC(=N)N1

> <MMDid>
30136

> <Molecular_Formula>
C4H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.043262

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
M_cysam_c

> <Synonyms>
Cysteamine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Cysteamine

> <Canonical_Smiles>
[NH3+]CCS

> <MMDid>
30137

> <Molecular_Formula>
C2H8NS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
78.038294

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  0
  9 14  1  0
  4 20  1  0
  6 21  1  0
  8 21  1  0
 15 23  1  0
 16 23  1  0
 17 23  2  0
 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
M_dcdp_c
M_dcdp_m
M_dcdp_n

> <Synonyms>
dCDP
dCDP
dCDP

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dCDP

> <Canonical_Smiles>
OC1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2[O-]

> <MMDid>
30138

> <Molecular_Formula>
C9H14N3O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
386.014897

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
M_dcmp_c
M_dcmp_l
M_dcmp_n

> <Synonyms>
dCMP
dCMP
dCMP

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dCMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=N)N=C2[O-]

> <MMDid>
30139

> <Molecular_Formula>
C9H13N3O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
306.048565

$$$$

  SciTegic01210910592D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  1
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  CHG  3  51  -1  55  -1  56  -1
M  END
> <Source_Id>
M_dcsptn1coa_c

> <Synonyms>
docosa-4,7,10,13,16-pentaenoyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
docosa-4,7,10,13,16-pentaenoyl coenzyme A

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30140

> <Molecular_Formula>
C43H65N7O17P3S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1076.335408

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 27  1  0
 26 27  1  0
 25 28  1  0
 24 29  1  0
  2 30  1  0
  3 30  1  0
  4 30  1  0
 26 30  1  0
 28 31  2  0
 28 32  1  0
 29 33  2  0
 27 34  1  0
 29 34  1  0
M  CHG  2  30   1  32  -1
M  END
> <Source_Id>
M_dcsptn1crn_c
M_dcsptn1crn_m

> <Synonyms>
docosa-4,7,10,13,16-pentaenoyl carnitine
docosa-4,7,10,13,16-pentaenoyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
docosa-4,7,10,13,16-pentaenoyl carnitine

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30141

> <Molecular_Formula>
C29H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.350509

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  CHG  2  14  -1  15  -1
M  END
> <Source_Id>
M_dctp_c
M_dctp_m
M_dctp_n

> <Synonyms>
dCTP
dCTP
dCTP

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dCTP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])N2C=CC(=N)N=C2[O-]

> <MMDid>
30142

> <Molecular_Formula>
C9H14N3O13P3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
464.972855

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
M_ddca_c

> <Synonyms>
Dodecanoate (n-C12:0)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dodecanoate (n-C12:0)

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)[O-]

> <MMDid>
30143

> <Molecular_Formula>
C12H23O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
199.169256

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  2  0
  5  8  1  0
  4  9  2  0
  7  9  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
  7 13  1  0
 10 13  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
M_debrisoquine_c
M_debrisoquine_e

> <Synonyms>
debrisoquine
debrisoquine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
debrisoquine

> <Canonical_Smiles>
NC(=[NH2+])N1CCc2ccccc2C1

> <MMDid>
30144

> <Molecular_Formula>
C10H14N3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
176.119321

$$$$

  SciTegic01210910592D

 59 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
 21 31  1  0
 22 32  1  0
 23 33  1  0
 24 34  1  0
 25 35  1  0
 26 36  1  0
 27 37  1  0
 28 38  1  0
 29 39  1  0
 30 40  1  0
  1 41  1  0
  2 41  1  0
 21 41  2  0
  3 42  1  0
  4 42  1  0
 22 42  2  0
  5 43  1  0
  6 43  1  0
 23 43  2  0
  7 44  1  0
  8 44  1  0
 24 44  2  0
  9 45  1  0
 10 45  1  0
 25 45  2  0
 11 46  1  0
 12 46  1  0
 26 46  2  0
 13 47  1  0
 14 47  1  0
 27 47  2  0
 15 48  1  0
 16 48  1  0
 28 48  2  0
 17 49  1  0
 18 49  1  0
 29 49  2  0
 19 50  1  0
 20 50  1  0
 30 50  2  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 51 58  2  0
 53 58  1  0
 54 58  1  0
 57 58  1  0
 35 59  1  0
 36 59  1  0
 37 59  1  0
 38 59  1  0
 39 59  1  0
 40 59  1  0
 52 59  2  0
 55 59  1  0
 56 59  1  0
 57 59  1  0
M  END
> <Source_Id>
M_decdp_m

> <Synonyms>
all trans Decaprenyl diphosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
all trans Decaprenyl diphosphate

> <Canonical_Smiles>
CC(=CCOP(=O)(OCC=C(C)C)OP(=O)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(OCC=C(C)C)OCC=C(C)C)C

> <MMDid>
30145

> <Molecular_Formula>
C50H90O7P2

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.616179

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 21  1  0
  5 22  1  0
  6 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
M_dgmp_c
M_dgmp_l
M_dgmp_m

> <Synonyms>
dGMP
dGMP
dGMP

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
dGMP

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=NC(=[NH2+])Nc23)O

> <MMDid>
30146

> <Molecular_Formula>
C10H15N5O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
348.071461

$$$$

  SciTegic01210910592D

 78 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 26  1  0
  8 26  1  0
  2 27  1  0
  9 27  1  0
 28 20  1  1
 21 28  1  0
 12 29  1  0
 20 29  1  0
 10 30  1  0
 26 30  1  0
 11 31  1  0
 13 32  1  0
 21 33  1  0
 34 22  1  1
 14 35  1  0
 31 36  1  0
 32 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 27 45  1  0
  3 46  1  0
  4 46  1  0
 23 46  1  0
 40 46  1  0
 47  5  1  1
 15 47  1  0
 28 47  1  0
 32 47  1  0
 48  6  1  1
 16 48  1  0
 30 48  1  0
 31 48  1  0
 41 49  1  0
 18 50  1  0
 35 50  2  0
 17 51  1  0
 43 51  2  0
 24 52  2  0
 41 52  1  0
 24 53  1  0
 42 53  2  0
 25 54  2  0
 37 54  1  0
 25 55  1  0
 42 55  1  0
 44 55  1  1
 29 56  1  1
 33 57  1  1
 35 58  1  0
 38 59  1  1
 40 60  1  0
 43 61  1  0
 45 62  2  0
 22 70  1  0
 23 71  1  0
 34 72  1  0
 44 72  1  0
 39 73  1  1
 63 75  1  0
 64 75  1  0
 65 75  2  0
 73 75  1  0
 66 76  1  0
 67 76  2  0
 70 76  1  0
 74 76  1  0
 68 77  1  0
 69 77  2  0
 71 77  1  0
 74 77  1  0
 19 78  1  0
 45 78  1  0
M  END
> <Source_Id>
M_dhcholestancoa_r
M_dhcholestancoa_x

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
CC(CCCC(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@@H](O)C[C@H]7C[C@@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
30147

> <Molecular_Formula>
C48H80N7O19P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1183.44426

$$$$

  SciTegic01210910592D

 78 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 26  1  0
  8 26  1  0
  2 27  1  0
  9 27  2  0
 28 20  1  1
 21 28  1  0
 12 29  1  0
 20 29  1  0
 10 30  1  0
 26 30  1  0
 11 31  1  0
 13 32  1  0
 21 33  1  0
 34 22  1  1
 14 35  1  0
 31 36  1  0
 32 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 27 45  1  0
  3 46  1  0
  4 46  1  0
 23 46  1  0
 40 46  1  0
 47  5  1  1
 15 47  1  0
 28 47  1  0
 32 47  1  0
 48  6  1  1
 16 48  1  0
 30 48  1  0
 31 48  1  0
 41 49  1  0
 18 50  1  0
 35 50  2  0
 17 51  1  0
 43 51  2  0
 24 52  2  0
 41 52  1  0
 24 53  1  0
 42 53  2  0
 25 54  2  0
 37 54  1  0
 25 55  1  0
 42 55  1  0
 44 55  1  1
 29 56  1  1
 33 57  1  1
 35 58  1  0
 38 59  1  1
 40 60  1  0
 43 61  1  0
 45 62  2  0
 22 70  1  0
 23 71  1  0
 34 72  1  0
 44 72  1  0
 39 73  1  1
 63 75  1  0
 64 75  1  0
 65 75  2  0
 73 75  1  0
 66 76  1  0
 67 76  2  0
 70 76  1  0
 74 76  1  0
 68 77  1  0
 69 77  2  0
 71 77  1  0
 74 77  1  0
 19 78  1  0
 45 78  1  0
M  END
> <Source_Id>
M_dhcholoylcoa_r
M_dhcholoylcoa_x

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA

> <Canonical_Smiles>
CC(CC\C=C(/C)\C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@@H](O)C[C@H]7C[C@@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
30148

> <Molecular_Formula>
C48H78N7O19P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1181.42861

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 18  1  0
  1 25  1  0
  7 25  1  0
  2 26  1  0
 27 19  1  1
 20 27  1  0
 11 28  1  0
 19 28  1  0
  8 29  1  0
 25 29  1  0
  9 30  1  0
 12 31  1  0
 10 32  1  0
 26 32  1  0
 20 33  1  0
 34 21  1  1
 13 35  1  0
 30 36  1  0
 31 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 15 48  1  0
 29 48  1  0
 30 48  1  0
 41 49  1  0
 17 50  1  0
 35 50  1  0
 16 51  1  0
 43 51  1  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  2  0
 33 58  1  1
 35 59  2  0
 38 60  1  1
 40 61  1  0
 43 62  2  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 34 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 18 79  1  0
 45 79  1  0
M  END
> <Source_Id>
M_dhocholoylcoa_x

> <Synonyms>
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@@H](O)C[C@H]7C[C@@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
30149

> <Molecular_Formula>
C48H78N7O20P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.423525

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  1
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_dhor_DASH_S_c

> <Synonyms>
(S)-Dihydroorotate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(S)-Dihydroorotate

> <Canonical_Smiles>
OC(=O)[C@@H]1CC(=NC(=N1)O)[O-]

> <MMDid>
30150

> <Molecular_Formula>
C5H5N2O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
157.024384

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END
> <Source_Id>
M_dlnlcgcoa_m

> <Synonyms>
dihomo-gamma-linolenyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dihomo-gamma-linolenyl coenzyme A

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30151

> <Molecular_Formula>
C41H65N7O17P3S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1052.335408

$$$$

  SciTegic01210910592D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
  3 20  1  0
  8 20  1  0
  9 20  1  0
 21 15  1  1
 11 22  1  0
 10 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 16 32  1  0
 27 32  1  0
 28 33  1  0
 13 34  1  0
 22 34  2  0
 12 35  1  0
 30 35  2  0
 17 36  2  0
 28 36  1  0
 17 37  1  0
 29 37  2  0
 18 38  2  0
 24 38  1  0
 18 39  1  0
 29 39  1  0
 31 39  1  1
 22 40  1  0
 23 41  2  0
 25 42  1  1
 27 43  1  1
 30 44  1  0
 15 52  1  0
 16 53  1  0
 21 54  1  0
 31 54  1  0
 26 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 14 60  1  0
 23 60  1  0
M  CHG  3  40  -1  44  -1  45  -1
M  END
> <Source_Id>
M_dmnoncoa_x

> <Synonyms>
4,8 dimethylnonanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4,8 dimethylnonanoyl-CoA

> <Canonical_Smiles>
CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30152

> <Molecular_Formula>
C32H53N7O17P3S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
932.241508

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  3  6  1  0
  5  6  2  0
  2  7  1  0
  5  8  1  0
  7  8  2  0
  4  9  1  0
  7 10  1  0
  8 14  1  0
 11 15  1  0
 12 15  2  0
 13 15  2  0
 14 15  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_dopasf_c

> <Synonyms>
Dopamine 3-O-sulfate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Dopamine 3-O-sulfate

> <Canonical_Smiles>
NCCc1ccc([O-])c(OS(=O)(=O)O)c1

> <MMDid>
30153

> <Molecular_Formula>
C8H10NO5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
232.027421

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  1
  5  9  1  1
M  END
> <Source_Id>
M_drib_c

> <Synonyms>
Deoxyribose

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Deoxyribose

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)CC=O

> <MMDid>
30154

> <Molecular_Formula>
C5H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.05791

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  4  6  2  0
  7  2  1  1
  3  8  1  0
  9  5  1  1
  8  9  1  0
  3 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 13 15  1  0
 14 17  2  0
 16 17  1  0
  4 18  1  0
 10 18  1  1
 16 18  1  0
  8 19  1  1
 11 20  2  0
 12 21  1  1
 13 22  1  1
 14 23  1  0
 16 24  2  0
  5 29  1  0
  7 30  1  0
 15 30  1  0
  9 31  1  0
 10 31  1  0
 15 32  1  1
 25 34  1  0
 26 34  2  0
 29 34  1  0
 33 34  1  0
 27 35  1  0
 28 35  2  0
 32 35  1  0
 33 35  1  0
M  CHG  2  23  -1  25  -1
M  END
> <Source_Id>
M_dtdp4d6dg_c

> <Synonyms>
dTDP-4-dehydro-6-deoxy-D-glucose

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
dTDP-4-dehydro-6-deoxy-D-glucose

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=NC3=O)[O-])[C@H](O)[C@@H](O)C1=O

> <MMDid>
30155

> <Molecular_Formula>
C16H22N2O15P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
544.048449

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
M_eicostetcoa_c

> <Synonyms>
eicosatetranoyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
eicosatetranoyl coenzyme A

> <Canonical_Smiles>
CC\C=C\C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30156

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 25  1  0
 24 25  1  0
 23 26  1  0
 22 27  1  0
  2 28  1  0
  3 28  1  0
  4 28  1  0
 24 28  1  0
 26 29  2  0
 26 30  1  0
 27 31  2  0
 25 32  1  0
 27 32  1  0
M  CHG  1  28   1
M  END
> <Source_Id>
M_eicostetcrn_c

> <Synonyms>
Eicosatetranoyl carnitine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Eicosatetranoyl carnitine

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

> <MMDid>
30157

> <Molecular_Formula>
C27H46NO4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
448.343233

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
M_elaid_c
M_ocdcea_c
M_ocdcea_e

> <Synonyms>
elaidic acid
octadecenoate (n-C18:1)
octadecenoate (n-C18:1)

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
elaidic acid

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)[O-]

> <MMDid>
30158

> <Molecular_Formula>
C18H33O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
281.247506

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 23  1  0
 22 23  1  0
 21 24  1  0
 20 25  1  0
  2 26  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 29  2  0
 23 30  1  0
 25 30  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
M_elaidcrn_c

> <Synonyms>
Elaidic carnitine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Elaidic carnitine

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30159

> <Molecular_Formula>
C25H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.350509

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 12 19  1  0
 17 20  1  0
M  END
> <Source_Id>
M_estradiol_c
M_estradiol_r

> <Synonyms>
Estradiol
Estradiol

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Estradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2O

> <MMDid>
30160

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_f1p_c

> <Synonyms>
D-Fructose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Fructose 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)(O)[O-]

> <MMDid>
30161

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  7  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  8  9  2  0
  3 10  1  0
  8 10  1  0
  4 11  1  0
  6 12  2  0
  9 12  1  0
  6 13  1  0
  7 14  1  0
 10 15  2  0
M  CHG  1  11   1
M  END
> <Source_Id>
M_f5hoxkyn_c

> <Synonyms>
Formyl-5-hydroxykynurenamine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Formyl-5-hydroxykynurenamine

> <Canonical_Smiles>
[NH3+]CCC(=O)c1cc(O)ccc1N=CO

> <MMDid>
30162

> <Molecular_Formula>
C10H13N2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
209.093167

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  1  9  1  0
  3 10  1  0
  7 10  2  0
  7 11  1  0
  4 12  1  0
 11 12  2  0
  5 13  1  0
 11 13  1  0
  6 14  1  0
  9 14  2  0
  8 15  2  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 13 18  2  0
  2 19  1  0
 10 19  1  0
M  END
> <Source_Id>
M_fna5moxam_c

> <Synonyms>
Formyl-N-acetyl-5-methoxykynurenamine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Formyl-N-acetyl-5-methoxykynurenamine

> <Canonical_Smiles>
COc1ccc(N=CO)c(c1)C(=O)CCN=C(C)O

> <MMDid>
30163

> <Molecular_Formula>
C13H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.111008

$$$$

  SciTegic01210910592D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 12  7  1  1
  3 13  1  0
 12 16  1  0
 15 16  1  0
 14 18  2  0
 14 19  1  0
 17 20  1  0
 15 21  1  0
  1 22  1  0
  2 22  1  0
  8 22  1  0
 17 22  1  0
 18 23  1  0
  5 24  1  0
 13 24  2  0
  4 25  1  0
 20 25  2  0
  9 26  2  0
 18 26  1  0
  9 27  1  0
 19 27  2  0
 10 28  2  0
 14 28  1  0
 10 29  1  0
 19 29  1  0
 21 29  1  1
 11 30  2  0
 13 31  1  0
 15 32  1  1
 17 33  1  1
 20 34  1  0
  7 42  1  0
  8 43  1  0
 12 44  1  0
 21 44  1  0
 16 45  1  1
 35 47  1  0
 36 47  1  0
 37 47  2  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 42 48  1  0
 46 48  1  0
 40 49  1  0
 41 49  2  0
 43 49  1  0
 46 49  1  0
  6 50  1  0
 11 50  1  0
M  CHG  3  31  -1  34  -1  35  -1
M  END
> <Source_Id>
M_formcoa_x

> <Synonyms>
Formyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Formyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC=O)[O-])[O-]

> <MMDid>
30164

> <Molecular_Formula>
C22H33N7O17P3S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
792.085008

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  1 10  1  0
  3 10  2  0
  5 11  1  0
  8 11  1  1
  3 12  1  0
  6 13  1  1
  7 14  1  1
  2 18  1  0
  4 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
M_fpram_c

> <Synonyms>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

> <Canonical_Smiles>
OC=NCC(=N)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

> <MMDid>
30165

> <Molecular_Formula>
C8H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.067504

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  5 12  1  0
  3 13  2  0
  9 13  1  0
  2 14  1  0
  9 14  1  0
 10 14  1  1
  3 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  2  0
  1 22  1  0
  4 23  1  0
 10 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
M_fprica_c

> <Synonyms>
5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO

> <MMDid>
30166

> <Molecular_Formula>
C10H15N4O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.057668

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  5  9  1  1
  2 13  1  0
  6 13  1  0
  6 14  1  1
 10 15  1  0
 11 15  1  0
 12 15  2  0
 14 15  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_fuc1p_DASH_L_c

> <Synonyms>
L-Fucose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
L-Fucose 1-phosphate

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OP(=O)(O)[O-])[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
30167

> <Molecular_Formula>
C6H12O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
243.026433

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  1
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
M_g1p_c

> <Synonyms>
D-Glucose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Glucose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)[O-])[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
30168

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  2  0
  3  5  1  0
  2  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
M_g3p_c

> <Synonyms>
Glyceraldehyde 3-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Glyceraldehyde 3-phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)[O-])C=O

> <MMDid>
30169

> <Molecular_Formula>
C3H6O6P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
168.989653

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  1
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
M_gal1p_c

> <Synonyms>
alpha-D-Galactose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-D-Galactose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)[O-])[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
30170

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  4 10  2  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 15 16  2  0
  2 17  2  0
  4 17  1  0
 10 18  1  0
 15 18  1  0
 11 19  2  0
 15 19  1  0
  2 20  1  0
 10 20  1  0
 12 20  1  1
  5 21  1  1
  6 22  1  1
  7 23  1  1
  8 24  1  1
  9 25  1  1
 11 26  1  0
 13 27  1  1
  1 32  1  0
  3 33  1  0
 12 33  1  0
 13 34  1  0
 14 34  1  0
 14 35  1  0
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  END
> <Source_Id>
M_gdpfuc_c
M_gdpfuc_g

> <Synonyms>
GDP-L-fucose
GDP-L-fucose

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
GDP-L-fucose

> <Canonical_Smiles>
O[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
30171

> <Molecular_Formula>
C15H23N5O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.061509

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
M_glu_DASH_L_c
M_glu_DASH_L_e
M_glu_DASH_L_m
M_glu_DASH_L_r

> <Synonyms>
L-Glutamate
L-Glutamate
L-Glutamate
L-Glutamate

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Glutamate

> <Canonical_Smiles>
N[C@@H](CCC(=O)[O-])C(=O)O

> <MMDid>
30172

> <Molecular_Formula>
C5H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
146.044785

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  CHG  1  11   1
M  END
> <Source_Id>
M_gmp_c
M_gmp_e
M_gmp_g
M_gmp_l
M_gmp_n

> <Synonyms>
GMP
GMP
GMP
GMP
GMP

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
GMP

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=NC(=[NH2+])Nc23)O

> <MMDid>
30173

> <Molecular_Formula>
C10H15N5O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
364.066376

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  4  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  2  0
  3 10  1  0
  6 10  1  0
  7 10  2  0
  8 16  1  0
 11 18  1  0
 12 18  1  0
 13 18  2  0
 17 18  1  0
 14 19  1  0
 15 19  2  0
 16 19  1  0
 17 19  1  0
M  CHG  3  11  -1  12  -1  14  -1
M  END
> <Source_Id>
M_grdp_c
M_grdp_x

> <Synonyms>
Geranyl diphosphate
Geranyl diphosphate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Geranyl diphosphate

> <Canonical_Smiles>
CC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C

> <MMDid>
30174

> <Molecular_Formula>
C10H17O7P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
311.043307

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  6  1  0
  2  6  1  0
  3  7  1  0
  5  7  2  0
  5  8  1  0
  6  8  2  0
  4  9  1  0
  7 10  1  0
  9 11  2  0
  8 12  1  0
  9 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_hcoumarin_c

> <Synonyms>
hydroxy coumarin

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
hydroxy coumarin

> <Canonical_Smiles>
[O-]c1ccc2C=CC(=O)Oc2c1

> <MMDid>
30175

> <Molecular_Formula>
C9H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
161.023321

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 22 26  1  0
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  0
 27 45  1  0
 28 46  2  0
 30 47  1  0
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  0
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  CHG  3  45  -1  49  -1  50  -1
M  END
> <Source_Id>
M_hdcoa_m

> <Synonyms>
Hexadecenoyl-CoA (n-C16:1CoA)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Hexadecenoyl-CoA (n-C16:1CoA)

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30176

> <Molecular_Formula>
C37H61N7O17P3S

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1000.304108

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
M_hdd2coa_c
M_hdd2coa_m
M_hdd2coa_x

> <Synonyms>
trans-Hexadec-2-enoyl-CoA
trans-Hexadec-2-enoyl-CoA
trans-Hexadec-2-enoyl-CoA

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-Hexadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30177

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 21  1  0
 20 21  1  0
 19 22  1  0
 18 23  1  0
  2 24  1  0
  3 24  1  0
  4 24  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 21 28  1  0
 23 28  1  0
M  CHG  2  24   1  26  -1
M  END
> <Source_Id>
M_hdd2crn_c
M_hdd2crn_m

> <Synonyms>
trans-Hexadec-2-enoyl carnitine
trans-Hexadec-2-enoyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
trans-Hexadec-2-enoyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30178

> <Molecular_Formula>
C23H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.319209

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  6  8  1  0
  7  9  1  0
  4 10  1  0
 11  6  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  7  1  1
 12 14  1  0
  5 15  1  0
 13 16  1  0
 15 16  2  0
 17  1  1  1
  8 17  1  0
 14 17  1  0
  9 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 18 21  1  0
 18 22  1  0
M  END
> <Source_Id>
M_hestratriol_r

> <Synonyms>
4,17 dihydroxy estradiol

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
4,17 dihydroxy estradiol

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2(O)O

> <MMDid>
30179

> <Molecular_Formula>
C18H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.16746

$$$$

  SciTegic01210910592D

 63 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
 16 27  2  0
 17 27  1  0
 18 28  2  0
 19 28  1  0
 20 29  2  0
 21 29  1  0
 22 30  1  0
 24 30  1  0
 24 31  2  0
 27 32  1  0
 32 33  1  0
 31 35  1  0
 34 37  1  0
 35 38  1  0
 34 39  1  0
 36 40  1  1
 28 41  1  0
 29 42  1  0
 33 43  1  0
  4 44  1  0
  5 44  1  0
 31 44  1  0
 45  6  1  1
 36 45  1  0
 37 45  1  0
 38 45  1  0
 23 46  1  0
 36 46  1  0
 39 46  1  0
 22 47  1  0
 40 47  1  0
 44 47  1  0
 32 48  1  1
 41 48  2  0
 25 49  2  0
 26 50  2  0
 33 51  1  1
 34 52  1  1
 37 53  1  1
 38 54  2  0
 41 55  1  0
 42 56  2  0
 43 57  2  0
 47 58  1  1
 23 59  1  0
 39 59  1  1
 25 60  1  0
 35 60  1  1
 30 61  1  1
 43 61  1  0
 40 62  1  1
 42 62  1  0
 26 63  1  0
 46 63  1  1
M  END
> <Source_Id>
M_htaxol_c

> <Synonyms>
hydroxylated taxol

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
hydroxylated taxol

> <Canonical_Smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](O)[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
30180

> <Molecular_Formula>
C47H51NO15

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.325874

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
M_idour_c
M_idour_l

> <Synonyms>
L-Iduronate
L-Iduronate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-Iduronate

> <Canonical_Smiles>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
30181

> <Molecular_Formula>
C6H9O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.034281

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0
M  END
> <Source_Id>
M_iodine_c

> <Synonyms>
Iodine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Iodine

> <Canonical_Smiles>
I

> <MMDid>
30182

> <Molecular_Formula>
HI

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.912293

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
M_leuktrB4woh_r

> <Synonyms>
w-hydroxyl leukotriene B4

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
w-hydroxyl leukotriene B4

> <Canonical_Smiles>
OCCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@H](O)CCCC(=O)[O-]

> <MMDid>
30183

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 13 16  2  0
 14 17  1  0
 19 20  1  0
 15 21  1  0
 22 16  1  1
 21 22  1  0
 17 23  1  0
 18 24  1  0
 20 25  1  0
 20 26  1  1
 18 27  1  0
 25 27  2  0
 21 28  1  1
 23 29  2  0
 23 30  1  0
 24 31  2  0
 24 32  1  0
 25 33  1  0
 19 34  1  0
 22 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
M_leuktrD4_r

> <Synonyms>
Leukotriene D4

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Leukotriene D4

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H](SC[C@H](N)C(=NCC(=O)[O-])O)[C@@H](O)CCCC(=O)[O-]

> <MMDid>
30184

> <Molecular_Formula>
C25H38N2O6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
494.243961

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 30 34  1  0
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  0
 35 53  1  0
 36 54  2  0
 38 55  1  0
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  0
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
M_lgnccoa_c

> <Synonyms>
lignocericyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
lignocericyl coenzyme A

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30185

> <Molecular_Formula>
C45H82N7O17P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1117.47008

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 24 28  1  0
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  0
 29 47  1  0
 30 48  2  0
 32 49  1  0
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  0
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
M_lneldccoa_c
M_lnlccoa_c

> <Synonyms>
linoelaidyl coenzyme A
linoleic coenzyme A

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
linoelaidyl coenzyme A

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30186

> <Molecular_Formula>
C39H63N7O17P3S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1026.319758

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 23 21  1  1
 22 23  1  0
 21 24  1  0
 20 25  1  0
  2 26  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 29  2  0
 23 30  1  0
 25 30  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
M_lneldccrn_c
M_lnlccrn_c
M_lnlccrn_m

> <Synonyms>
Linoelaidyl carnitine
Linoleyl carnitine
Linoleyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Linoelaidyl carnitine

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30187

> <Molecular_Formula>
C25H45NO4

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.334859

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
M_lnlncacoa_c

> <Synonyms>
alpha-Linolenoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
alpha-Linolenoyl-CoA

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30188

> <Molecular_Formula>
C39H61N7O17P3S

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1024.304108

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 23  1  0
 22 23  1  0
 21 24  1  0
 20 25  1  0
  2 26  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 29  2  0
 23 30  1  0
 25 30  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
M_lnlncacrn_c
M_lnlncacrn_m

> <Synonyms>
alpha-linolenyl carnitine
alpha-linolenyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
alpha-linolenyl carnitine

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30189

> <Molecular_Formula>
C25H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.319209

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
M_lnlncg_c

> <Synonyms>
gamma-linolenic acid

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
gamma-linolenic acid

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)[O-]

> <MMDid>
30190

> <Molecular_Formula>
C18H29O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
277.216206

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 23  1  0
 22 23  1  0
 21 24  1  0
 20 25  1  0
  2 26  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 29  2  0
 23 30  1  0
 25 30  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
M_lnlncgcrn_c
M_lnlncgcrn_m

> <Synonyms>
gamma-linolenyl carnitine
gamma-linolenyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
gamma-linolenyl carnitine

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30191

> <Molecular_Formula>
C25H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.319209

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  5  2  1  1
  6  3  1  1
  4  7  1  0
  7  8  1  0
  9 11  1  0
  8 12  1  0
 10 13  1  0
  5 14  1  0
  9 14  1  0
  6 15  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  1
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 12 27  1  1
 13 28  1  1
 16 29  1  1
  5 30  1  0
 16 30  1  0
  4 31  1  0
 17 31  1  0
  6 32  1  0
 18 32  1  0
 14 33  1  1
 18 33  1  1
 15 34  1  1
 17 34  1  1
M  END
> <Source_Id>
M_malttr_c
M_malttr_e
M_malttr_l

> <Synonyms>
Maltotriose
Maltotriose
Maltotriose

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Maltotriose

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
30192

> <Molecular_Formula>
C18H32O16

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.16904

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
M_man1p_c

> <Synonyms>
D-Mannose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Mannose 1-phosphate

> <Canonical_Smiles>
OC[C@H]1OC(OP(=O)(O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
30193

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  1  0
  8 13  2  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  6 28  1  0
 15 28  2  0
  5 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 15 34  1  0
 16 35  2  0
 16 36  1  0
 18 37  1  1
 20 38  1  1
 23 39  1  0
 25 40  2  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 24 50  1  0
 19 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  7 56  1  0
 25 56  1  0
M  CHG  4  34  -1  36  -1  39  -1  41  -1
M  END
> <Source_Id>
M_mescoa_m

> <Synonyms>
Mesaconyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Mesaconyl-CoA

> <Canonical_Smiles>
CC(=CC(=O)[O-])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30194

> <Molecular_Formula>
C26H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
875.097764

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
M_mescon_m

> <Synonyms>
Mesaconate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Mesaconate

> <Canonical_Smiles>
CC(=CC(=O)[O-])C(=O)[O-]

> <MMDid>
30195

> <Molecular_Formula>
C5H4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
128.009862

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 19  1  1
  5 20  1  1
  6 21  1  1
 10 22  1  0
 11 22  1  0
 12 22  2  0
 19 22  1  0
 13 23  1  0
 14 23  1  0
 15 23  2  0
 20 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 21 24  1  0
M  CHG  3  10  -1  11  -1  13  -1
M  END
> <Source_Id>
M_mi134p_c

> <Synonyms>
1D-myo-Inositol 1,3,4-trisphosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,3,4-trisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)[O-])[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

> <MMDid>
30196

> <Molecular_Formula>
C6H12O15P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
416.937264

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  1
  9 25  1  0
 10 25  1  0
 11 25  2  0
 21 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  2  0
 22 26  1  0
 15 27  1  0
 16 27  1  0
 17 27  2  0
 23 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  2  0
 24 28  1  0
M  CHG  4   9  -1  10  -1  12  -1  13  -1
M  END
> <Source_Id>
M_mi1456p_n

> <Synonyms>
1D-myo-Inositol 1,4,5,6-tetrakisphosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4,5,6-tetrakisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)([O-])[O-]

> <MMDid>
30197

> <Molecular_Formula>
C6H12O18P4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
495.895222

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 19  1  1
  5 20  1  1
  6 21  1  1
 10 22  1  0
 11 22  1  0
 12 22  2  0
 19 22  1  0
 13 23  1  0
 14 23  1  0
 15 23  2  0
 20 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 21 24  1  0
M  CHG  3  10  -1  11  -1  13  -1
M  END
> <Source_Id>
M_mi145p_c
M_mi145p_n

> <Synonyms>
1D-myo-Inositol 1,4,5-trisphosphate
1D-myo-Inositol 1,4,5-trisphosphate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1,4,5-trisphosphate

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)[O-])[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]

> <MMDid>
30198

> <Molecular_Formula>
C6H12O15P3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
416.937264

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_mi1p_DASH_D_c

> <Synonyms>
1D-myo-Inositol 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 1-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)[O-])[C@H](O)[C@H]1O

> <MMDid>
30199

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_mi3p_DASH_D_c

> <Synonyms>
1D-myo-Inositol 3-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 3-phosphate

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)[O-])[C@@H](O)[C@H]1O

> <MMDid>
30200

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_mi4p_DASH_D_c

> <Synonyms>
1D-myo-Inositol 4-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
1D-myo-Inositol 4-phosphate

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)[O-])[C@@H](O)[C@H]1O

> <MMDid>
30201

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
  8 26  1  0
  9 26  1  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
M_mlthf_c
M_mlthf_m

> <Synonyms>
5,10-Methylenetetrahydrofolate
5,10-Methylenetetrahydrofolate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,10-Methylenetetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(cc1)N2C[C@H]3CNC4=C(N3C2)C(=NC(=N)N4)O

> <MMDid>
30202

> <Molecular_Formula>
C20H22N7O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
456.162609

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 12  1  1  1
 13  8  1  1
  4 14  1  0
 13 17  1  0
 16 17  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
 12 23  1  0
 12 24  1  0
  2 25  1  0
  3 25  1  0
  9 25  1  0
 18 25  1  0
 19 26  1  0
  6 27  1  0
 14 27  2  0
  5 28  1  0
 21 28  2  0
 10 29  2  0
 19 29  1  0
 10 30  1  0
 20 30  2  0
 11 31  2  0
 15 31  1  0
 11 32  1  0
 20 32  1  0
 22 32  1  1
 14 33  1  0
 16 34  1  1
 18 35  1  1
 21 36  1  0
 23 37  2  0
 23 38  1  0
 24 39  2  0
  8 47  1  0
  9 48  1  0
 13 49  1  0
 22 49  1  0
 17 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  7 55  1  0
 24 55  1  0
M  CHG  4  33  -1  36  -1  38  -1  40  -1
M  END
> <Source_Id>
M_mmcoa_DASH_R_m

> <Synonyms>
(R)-Methylmalonyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
(R)-Methylmalonyl-CoA

> <Canonical_Smiles>
C[C@H](C(=O)[O-])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30203

> <Molecular_Formula>
C25H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
863.097764

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 12  1  1  1
 13  8  1  1
  4 14  1  0
 13 17  1  0
 16 17  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
 12 23  1  0
 12 24  1  0
  2 25  1  0
  3 25  1  0
  9 25  1  0
 18 25  1  0
 19 26  1  0
  6 27  1  0
 14 27  2  0
  5 28  1  0
 21 28  2  0
 10 29  2  0
 19 29  1  0
 10 30  1  0
 20 30  2  0
 11 31  2  0
 15 31  1  0
 11 32  1  0
 20 32  1  0
 22 32  1  1
 14 33  1  0
 16 34  1  1
 18 35  1  1
 21 36  1  0
 23 37  2  0
 23 38  1  0
 24 39  2  0
  8 47  1  0
  9 48  1  0
 13 49  1  0
 22 49  1  0
 17 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  7 55  1  0
 24 55  1  0
M  CHG  4  33  -1  36  -1  38  -1  40  -1
M  END
> <Source_Id>
M_mmcoa_DASH_S_c
M_mmcoa_DASH_S_m
M_mmcoa_DASH_S_x

> <Synonyms>
(S)-Methylmalonyl-CoA
(S)-Methylmalonyl-CoA
(S)-Methylmalonyl-CoA

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
(S)-Methylmalonyl-CoA

> <Canonical_Smiles>
C[C@@H](C(=O)[O-])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30204

> <Molecular_Formula>
C25H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
863.097764

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  2  0
  2  9  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  1  0
  4 27  1  0
 20 27  1  0
  8 28  1  0
 19 28  1  0
 21 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
 16 44  1  0
 33 46  1  0
 34 46  1  0
 35 46  2  0
 44 46  1  0
 36 47  1  0
 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 41 48  1  0
 45 48  1  0
M  CHG  3  32  -1  33  -1  34  -1
M  END
> <Source_Id>
M_nadph_c
M_nadph_m
M_nadph_n
M_nadph_r
M_nadph_x

> <Synonyms>
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced
Nicotinamide adenine dinucleotide phosphate - reduced

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Nicotinamide adenine dinucleotide phosphate - reduced

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)N5C=CCC(=C5)C(=N)[O-])C(O)C3OP(=O)([O-])[O-]

> <MMDid>
30205

> <Molecular_Formula>
C21H27N7O17P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
742.065987

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  4  8  1  0
  7  8  2  0
  2  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  3 11  1  0
 10 11  2  0
  1 12  1  0
  5 12  1  0
  7 13  1  0
 11 13  1  0
  9 14  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
M_nmthsrtn_c

> <Synonyms>
N-Methylserotonin

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Methylserotonin

> <Canonical_Smiles>
C[NH2+]CCc1c[nH]c2ccc(O)cc12

> <MMDid>
30206

> <Molecular_Formula>
C11H15N2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
191.118987

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
M_nrpphr_c
M_nrpphr_e

> <Synonyms>
Norepinephrine
Norepinephrine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Norepinephrine

> <Canonical_Smiles>
[NH3+]CC(O)c1ccc(O)c(O)c1

> <MMDid>
30207

> <Molecular_Formula>
C8H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
170.082268

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  4  7  1  0
  5  7  1  0
  3  8  1  0
  6  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 15  1  0
 12 16  1  0
 13 16  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
M_nrpphrsf_c

> <Synonyms>
Sulfate derivative of norepinephrine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Sulfate derivative of norepinephrine

> <Canonical_Smiles>
NCC(O)c1ccc(O)c(OS(=O)(=O)O)c1

> <MMDid>
30208

> <Molecular_Formula>
C8H11NO6S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.03071

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
M_nrvnc_c
M_nrvnc_e

> <Synonyms>
nervonic acid
nervonic acid

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
nervonic acid

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
30209

> <Molecular_Formula>
C24H45O2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
365.341406

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 30 34  1  0
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  0
 35 53  1  0
 36 54  2  0
 38 55  1  0
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  0
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  3  53  -1  57  -1  58  -1
M  END
> <Source_Id>
M_nrvnccoa_x

> <Synonyms>
nervonyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
nervonyl coenzyme A

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30210

> <Molecular_Formula>
C45H77N7O17P3S

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1112.429308

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  6  8  2  0
  3  9  1  0
  6  9  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
 10 13  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_nwharg_c

> <Synonyms>
N-(omega)-Hydroxyarginine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-(omega)-Hydroxyarginine

> <Canonical_Smiles>
NC(CCCNC(=N)NO)C(=O)[O-]

> <MMDid>
30211

> <Molecular_Formula>
C6H13N4O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
189.098217

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_octa_c

> <Synonyms>
octanoate (n-C8:0)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
octanoate (n-C8:0)

> <Canonical_Smiles>
CCCCCCCC(=O)[O-]

> <MMDid>
30212

> <Molecular_Formula>
C8H15O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
143.106656

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  CHG  3  47  -1  51  -1  52  -1
M  END
> <Source_Id>
M_od2coa_c

> <Synonyms>
trans-Octadec-2-enoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
trans-Octadec-2-enoyl-CoA

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30213

> <Molecular_Formula>
C39H65N7O17P3S

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1028.335408

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 23 21  1  1
 22 23  1  0
 21 24  1  0
 20 25  1  0
  2 26  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 29  2  0
 23 30  1  0
 25 30  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
M_odecrn_c

> <Synonyms>
octadecenoyl carnitine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
octadecenoyl carnitine

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30214

> <Molecular_Formula>
C25H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.350509

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  1
  5  8  2  0
  5  9  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
M_orn_DASH_D_x

> <Synonyms>
D-Ornithine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Ornithine

> <Canonical_Smiles>
N[C@H](CCC[NH3+])C(=O)O

> <MMDid>
30215

> <Molecular_Formula>
C5H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
133.098252

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
M_orn_c
M_orn_e
M_orn_m

> <Synonyms>
Ornithine
Ornithine
Ornithine

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Ornithine

> <Canonical_Smiles>
NC(CCC[NH3+])C(=O)O

> <MMDid>
30216

> <Molecular_Formula>
C5H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
133.098252

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
M_orot_c

> <Synonyms>
Orotate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Orotate

> <Canonical_Smiles>
Oc1nc([O-])cc(n1)C(=O)[O-]

> <MMDid>
30217

> <Molecular_Formula>
C5H2N2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
154.00036

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
M  CHG  2   3  -1   5  -1
M  END
> <Source_Id>
M_oxa_c
M_oxa_e
M_oxa_x
DB02737

> <Synonyms>
Oxalate
Oxalate
Oxalate
Oxalate Ion

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Drug

> <PreferredName>
Oxalate

> <Canonical_Smiles>
[O-]C(=O)C(=O)[O-]

> <MMDid>
30218

> <Molecular_Formula>
C2O4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
87.978562

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
M_pcollg5hlys_c

> <Synonyms>
Procollagen 5-hydroxy-L-lysine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Procollagen 5-hydroxy-L-lysine

> <Canonical_Smiles>
NC(CCC(O)C[NH3+])C(=O)O

> <MMDid>
30219

> <Molecular_Formula>
C6H15N2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
163.108817

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  2
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  4  35  -1  40  -1  42  -1  43   2
M  END
> <Source_Id>
M_pheme_c
M_pheme_e
M_pheme_m

> <Synonyms>
Protoheme
Protoheme
Protoheme

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
Protoheme

> <Canonical_Smiles>
[Fe+2].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)[O-]

> <MMDid>
30220

> <Molecular_Formula>
C34H31FeN4O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
613.1735968

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  4  7  1  0
  2 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
M_phom_c

> <Synonyms>
O-Phospho-L-homoserine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
O-Phospho-L-homoserine

> <Canonical_Smiles>
N[C@@H](CCOP(=O)(O)O)C(=O)[O-]

> <MMDid>
30221

> <Molecular_Formula>
C4H9NO6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
198.016202

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 16  1  0
  2 16  1  0
  9 16  1  0
  3 17  1  0
 10 17  1  0
 11 17  1  0
  4 18  1  0
 12 18  1  0
 13 18  1  0
  5 19  1  0
 14 19  1  0
 15 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
M_phyt_c
M_phyt_x

> <Synonyms>
phytanic acid
phytanic acid

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
phytanic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]

> <MMDid>
30222

> <Molecular_Formula>
C20H39O2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
311.294456

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  3 29  1  0
  8 31  1  0
  9 31  1  0
 10 31  2  0
 25 31  1  0
 11 32  1  0
 12 32  1  0
 13 32  2  0
 26 32  1  0
 14 33  1  0
 15 33  1  0
 16 33  2  0
 27 33  1  0
 17 34  1  0
 18 34  1  0
 19 34  2  0
 28 34  1  0
 20 35  1  0
 21 35  1  0
 22 35  2  0
 30 35  1  0
 23 36  1  0
 24 36  2  0
 29 36  1  0
 30 36  1  0
M  CHG  7   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1
M  END
> <Source_Id>
M_ppmi1346p_c
M_ppmi1346p_n

> <Synonyms>
Diphosphoinositol tetrakisphosphate
Diphosphoinositol tetrakisphosphate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Diphosphoinositol tetrakisphosphate

> <Canonical_Smiles>
OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)(O)[O-])C(OP(=O)([O-])[O-])C1OP(=O)(O)OP(=O)(O)O

> <MMDid>
30223

> <Molecular_Formula>
C6H11O24P6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-7

> <accurate_mass>
652.802764

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  2  40  -1  42  -1
M  END
> <Source_Id>
M_ppp9_m

> <Synonyms>
Protoporphyrin

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Protoporphyrin

> <Canonical_Smiles>
CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)[O-]

> <MMDid>
30224

> <Molecular_Formula>
C34H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
560.241258

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 15  1  0
  2 15  1  0
  9 15  1  0
  3 16  1  0
 10 16  1  0
 11 16  1  0
  4 17  1  0
 12 17  1  0
 13 17  1  0
  5 18  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
M_prist_c

> <Synonyms>
pristanic acid

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
pristanic acid

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)[O-]

> <MMDid>
30225

> <Molecular_Formula>
C19H37O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
297.278806

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
  3 26  1  0
 12 26  1  0
 13 26  1  0
  4 27  1  0
 14 27  1  0
 15 27  1  0
  5 28  1  0
 16 28  1  0
 21 29  1  0
 17 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 28 39  1  0
  6 40  1  0
  7 40  1  0
 22 40  1  0
 34 40  1  0
 35 41  1  0
 19 42  1  0
 30 42  2  0
 18 43  1  0
 37 43  2  0
 23 44  2  0
 35 44  1  0
 23 45  1  0
 36 45  2  0
 24 46  2  0
 31 46  1  0
 24 47  1  0
 36 47  1  0
 38 47  1  0
 30 48  1  0
 32 49  1  0
 34 50  1  0
 37 51  1  0
 39 52  2  0
 21 60  1  0
 22 61  1  0
 29 62  1  0
 38 62  1  0
 33 63  1  0
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 20 68  1  0
 39 68  1  0
M  END
> <Source_Id>
M_pristcoa_c

> <Synonyms>
pristanoyl coa

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
pristanoyl coa

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30226

> <Molecular_Formula>
C40H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.39183

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 25 21  1  1
 17 26  1  0
 16 27  1  0
 25 30  1  0
 29 30  1  0
 28 32  2  0
 28 33  1  0
 31 34  1  0
 29 35  1  0
  2 36  1  0
  3 36  1  0
 22 36  1  0
 31 36  1  0
 32 37  1  0
 19 38  1  0
 26 38  2  0
 18 39  1  0
 34 39  2  0
 23 40  2  0
 32 40  1  0
 23 41  1  0
 33 41  2  0
 24 42  2  0
 28 42  1  0
 24 43  1  0
 33 43  1  0
 35 43  1  1
 26 44  1  0
 27 45  2  0
 29 46  1  1
 31 47  1  1
 34 48  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 35 58  1  0
 30 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 20 64  1  0
 27 64  1  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <Source_Id>
M_ptdcacoa_c
M_ptdcacoa_m

> <Synonyms>
pentadecanoyl Coenzyme A
pentadecanoyl Coenzyme A

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
pentadecanoyl Coenzyme A

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
30227

> <Molecular_Formula>
C36H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
987.295734

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 20 18  1  1
 19 20  1  0
 18 21  1  0
 17 22  1  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
 19 23  1  0
 21 24  2  0
 21 25  1  0
 22 26  2  0
 20 27  1  0
 22 27  1  0
M  CHG  2  23   1  25  -1
M  END
> <Source_Id>
M_ptdcacrn_c

> <Synonyms>
pendtadenoyl carnitine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
pendtadenoyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30228

> <Molecular_Formula>
C22H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.319209

$$$$

  SciTegic01210910592D

 63 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 15 24  1  0
 15 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
 17 29  1  0
 18 30  1  0
 18 31  1  0
 19 32  1  0
 19 33  1  0
 20 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 42 43  1  0
  1 44  1  0
  2 44  1  0
 24 44  2  0
  3 45  1  0
 25 45  1  0
 26 45  2  0
  4 46  1  0
 27 46  1  0
 28 46  2  0
  5 47  1  0
 29 47  1  0
 30 47  2  0
  6 48  1  0
 31 48  1  0
 32 48  2  0
  7 49  1  0
 33 49  1  0
 34 49  2  0
  8 50  1  0
 35 50  1  0
 36 50  2  0
  9 51  1  0
 37 51  1  0
 38 51  2  0
 10 52  1  0
 39 52  1  0
 40 52  2  0
 11 53  1  0
 41 53  1  0
 42 53  2  0
 12 54  1  0
 43 55  1  0
 54 55  2  0
 54 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 58 59  2  0
 56 60  1  0
 57 61  1  0
 13 62  1  0
 58 62  1  0
 14 63  1  0
 59 63  1  0
M  END
> <Source_Id>
M_q10h2_m

> <Synonyms>
Ubiquinol-10

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Ubiquinol-10

> <Canonical_Smiles>
COC1=C(OC)C(O)C(=C(C)C1O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
30229

> <Molecular_Formula>
C59H94O4

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.71521

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
  7 18  1  0
 11 18  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
M_rnam_c

> <Synonyms>
N-Ribosylnicotinamide

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
N-Ribosylnicotinamide

> <Canonical_Smiles>
OCC1OC(C(O)C1O)[n+]2cccc(c2)C(=N)O

> <MMDid>
30230

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
255.098647

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  4  8  1  1
  5  9  1  1
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_ru5p_DASH_D_c

> <Synonyms>
D-Ribulose 5-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Ribulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)[C@H](O)[C@H](O)COP(=O)(O)[O-]

> <MMDid>
30231

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  3  9  2  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
  2 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
M_s7p_c

> <Synonyms>
Sedoheptulose 7-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Sedoheptulose 7-phosphate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)[O-]

> <MMDid>
30232

> <Molecular_Formula>
C7H14O10P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
289.031913

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  2  0
M  CHG  2   6  -1   7  -1
M  END
> <Source_Id>
M_sl_DASH_L_c
M_sl_DASH_L_m

> <Synonyms>
L-sulfolactate
L-sulfolactate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
L-sulfolactate

> <Canonical_Smiles>
O[C@H](CS(=O)(=O)[O-])C(=O)[O-]

> <MMDid>
30233

> <Molecular_Formula>
C3H4O6S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
167.971763

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 18 20  1  1
 16 24  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
M_sphs1p_c
M_sphs1p_r

> <Synonyms>
Sphingosine 1-phosphate
Sphingosine 1-phosphate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Sphingosine 1-phosphate

> <Canonical_Smiles>
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)COP(=O)(O)O

> <MMDid>
30234

> <Molecular_Formula>
C18H38NO5P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.248761

$$$$

  SciTegic01210910592D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
M_strdnccoa_x

> <Synonyms>
stearidonyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
stearidonyl coenzyme A

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30235

> <Molecular_Formula>
C39H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1025.31358

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  3 15  1  0
  4 16  1  0
 13 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  1 25  1  0
  2 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  7 27  1  0
 14 27  2  0
  6 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 14 33  1  0
 15 34  2  0
 15 35  1  0
 16 36  2  0
 18 37  1  1
 20 38  1  0
 23 39  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 16 55  1  0
M  CHG  4  33  -1  35  -1  39  -1  40  -1
M  END
> <Source_Id>
M_succoa_m

> <Synonyms>
Succinyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Succinyl-CoA

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCC(=O)[O-])[O-])[O-]

> <MMDid>
30236

> <Molecular_Formula>
C25H36N7O19P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
863.097764

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
M_tag1p_DASH_D_c

> <Synonyms>
D-Tagatose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Tagatose 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)COP(=O)(O)[O-]

> <MMDid>
30237

> <Molecular_Formula>
C6H12O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
259.021348

$$$$

  SciTegic01210910592D

 62 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
 20 30  2  0
 21 30  1  0
 23 31  1  0
 25 31  1  0
 22 32  1  0
 33 22  1  1
 25 34  2  0
 28 35  1  0
 35 36  1  0
 34 37  1  0
 37 39  1  0
 38 40  1  0
 29 41  1  0
 30 42  1  0
 36 43  1  0
  4 44  1  0
  5 44  1  0
 34 44  1  0
 45  6  1  1
 32 45  1  0
 38 45  1  0
 39 45  1  0
 24 46  1  0
 33 46  1  0
 38 46  1  0
 23 47  1  0
 40 47  1  0
 44 47  1  0
 35 48  1  1
 41 48  2  0
 26 49  2  0
 27 50  2  0
 32 51  1  1
 36 52  1  1
 39 53  2  0
 41 54  1  0
 42 55  2  0
 43 56  2  0
 47 57  1  1
 24 58  1  0
 33 58  1  0
 26 59  1  0
 37 59  1  1
 31 60  1  1
 43 60  1  0
 40 61  1  1
 42 61  1  0
 27 62  1  0
 46 62  1  1
M  END
> <Source_Id>
M_taxol_c

> <Synonyms>
paclitaxel

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
paclitaxel

> <Canonical_Smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
30238

> <Molecular_Formula>
C47H51NO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.330959

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 10 11  1  0
  1 15  1  0
  4 15  1  0
 16 12  1  1
 13 16  1  0
  8 17  1  0
 12 17  1  0
  5 18  1  0
 15 18  1  0
  6 19  1  0
 14 20  1  0
 13 21  1  0
 14 22  1  0
  7 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  1  0
  2 25  1  0
  9 25  1  0
 16 25  1  0
 20 25  1  0
  3 26  1  0
 18 26  1  0
 19 26  1  0
 22 26  1  0
 10 27  1  0
 23 27  2  0
 17 28  1  1
 21 29  1  1
 22 30  1  1
 23 31  1  0
 11 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
M_tchola_c
M_tchola_e
M_tchola_x

> <Synonyms>
taurocholic acid
taurocholic acid
taurocholic acid

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
taurocholic acid

> <Canonical_Smiles>
CC(CCC(=NCCS(=O)(=O)O)O)C1CCC2C3[C@@H](O)C[C@H]4C[C@@H](O)CCC4(C)C3C[C@@H](O)C12C

> <MMDid>
30239

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  5
  1  2  3  0
  1  3  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
M_tcynt_c
M_tcynt_m

> <Synonyms>
Thiocyanate
Thiocyanate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thiocyanate

> <Canonical_Smiles>
[S-]C#N

> <MMDid>
30240

> <Molecular_Formula>
CNS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
57.974596

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  3  53  -1  57  -1  58  -1
M  END
> <Source_Id>
M_tethex3coa_c

> <Synonyms>
tetracosahexaenoyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosahexaenoyl coenzyme A

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30241

> <Molecular_Formula>
C45H67N7O17P3S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1102.351058

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
M_tetpent3_c

> <Synonyms>
tetracosapentaenoic acid, n-3

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosapentaenoic acid, n-3

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)[O-]

> <MMDid>
30242

> <Molecular_Formula>
C24H37O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
357.278806

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
M_tetpent3coa_c

> <Synonyms>
tetracosapentaenoyl coenzyme A, n-3

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosapentaenoyl coenzyme A, n-3

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30243

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 27 29  1  0
 28 29  1  0
 27 30  1  0
 26 31  1  0
  2 32  1  0
  3 32  1  0
  4 32  1  0
 28 32  1  0
 30 33  2  0
 30 34  1  0
 31 35  2  0
 29 36  1  0
 31 36  1  0
M  CHG  2  32   1  34  -1
M  END
> <Source_Id>
M_tetpent3crn_c
M_tetpent3crn_m
M_tetpent6crn_c
M_tetpent6crn_m

> <Synonyms>
tetracosapentaenoyl carnitine
tetracosapentaenoyl carnitine
tetracosapentaenoyl carnitine
tetracosapentaenoyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
tetracosapentaenoyl carnitine

> <Canonical_Smiles>
CCCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30244

> <Molecular_Formula>
C31H51NO4

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.381809

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 30 34  1  0
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  0
 35 53  1  0
 36 54  2  0
 38 55  1  0
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  0
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  3  53  -1  57  -1  58  -1
M  END
> <Source_Id>
M_tettet6coa_x

> <Synonyms>
tetracosatetraenoyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosatetraenoyl coenzyme A

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30245

> <Molecular_Formula>
C45H71N7O17P3S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1106.382358

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  6 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  1  0
  9 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  9 18  1  0
M  CHG  2  10   1  11   1
M  END
> <Source_Id>
M_thbpt4acam_c

> <Synonyms>
Tetrahydrobiopterin-4a-carbinolamine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Tetrahydrobiopterin-4a-carbinolamine

> <Canonical_Smiles>
CC(O)C(O)C1C[NH+]=C2NC(=[NH2+])N=C(O)C2(O)N1

> <MMDid>
30246

> <Molecular_Formula>
C9H17N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
259.129153

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 18  1  0
  1 25  1  0
  7 25  1  0
  2 26  1  0
 27 19  1  1
 20 27  1  0
 11 28  1  0
 19 28  1  0
  8 29  1  0
 25 29  1  0
  9 30  1  0
 12 31  1  0
 10 32  1  0
 26 32  1  0
 20 33  1  0
 34 21  1  1
 13 35  1  0
 30 36  1  0
 31 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 15 48  1  0
 29 48  1  0
 30 48  1  0
 41 49  1  0
 17 50  1  0
 35 50  2  0
 16 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  1  0
 33 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  0
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 34 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 18 79  1  0
 45 79  1  0
M  END
> <Source_Id>
M_thcholoylcoa_x

> <Synonyms>
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA

> <Canonical_Smiles>
CC(CCC(O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C4CCC5C6[C@@H](O)C[C@H]7C[C@@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
30247

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
 11  7  1  1
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
M_thf_c
M_thf_e
M_thf_m

> <Synonyms>
5,6,7,8-Tetrahydrofolate
5,6,7,8-Tetrahydrofolate
5,6,7,8-Tetrahydrofolate

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
5,6,7,8-Tetrahydrofolate

> <Canonical_Smiles>
OC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(NC[C@H]2CNC3=C(N2)C(=NC(=N)N3)[O-])cc1

> <MMDid>
30248

> <Molecular_Formula>
C19H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
443.154235

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  CHG  2  16   1  18  -1
M  END
> <Source_Id>
M_thmmp_c
M_thmmp_e

> <Synonyms>
Thiamin monophosphate
Thiamin monophosphate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thiamin monophosphate

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCOP(=O)(O)[O-])c2C)C(=N)N1

> <MMDid>
30249

> <Molecular_Formula>
C12H17N4O4PS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.070814

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  CHG  4  16   1  18  -1  19  -1  21  -1
M  END
> <Source_Id>
M_thmpp_c

> <Synonyms>
Thiamine diphosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Thiamine diphosphate

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])[O-])c2C)C(=N)N1

> <MMDid>
30250

> <Molecular_Formula>
C12H16N4O7P2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
422.020398

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 24  1  0
 17 27  2  0
 18 27  1  0
 19 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 26 28  1  0
 22 29  2  0
 23 29  1  0
 25 29  1  0
 26 29  1  0
  7 30  1  0
 11 30  1  0
M  CHG  5  16   1  18  -1  19  -1  20  -1  23  -1
M  END
> <Source_Id>
M_thmtp_c
M_thmtp_e

> <Synonyms>
Thiamin triphosphate
Thiamin triphosphate

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Thiamin triphosphate

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c2C)C(=N)N1

> <MMDid>
30251

> <Molecular_Formula>
C12H16N4O10P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
500.978356

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 26 30  1  0
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  0
 31 49  1  0
 32 50  2  0
 34 51  1  0
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  0
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
M_tmndnccoa_x

> <Synonyms>
timnodonyl coenzyme A

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
timnodonyl coenzyme A

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
30252

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  2 10  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  9 13  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 11 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
M_tolbutamide_c

> <Synonyms>
tolbutamide

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tolbutamide

> <Canonical_Smiles>
CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1

> <MMDid>
30253

> <Molecular_Formula>
C12H17N2O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
269.09544

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 15 20  2  0
 15 21  1  0
  8 25  1  0
 14 25  1  0
 13 26  1  0
 22 27  1  0
 23 27  2  0
 24 27  2  0
 26 27  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
M_triodthysuf_c

> <Synonyms>
Triiodothyronine sulfate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Triiodothyronine sulfate

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
30254

> <Molecular_Formula>
C15H11I3NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
729.73848

$$$$

  SciTegic01210910592D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  CHG  3  53  -1  57  -1  58  -1
M  END
> <Source_Id>
M_ttccoa_x

> <Synonyms>
tetracosanoyl-CoA  (n-C24:0CoA)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetracosanoyl-CoA  (n-C24:0CoA)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)[O-])n2cnc3c(N)ncnc23

> <MMDid>
30255

> <Molecular_Formula>
C45H79N7O17P3S

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1114.444958

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
M_ttdca_c

> <Synonyms>
tetradecanoate (n-C14:0)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetradecanoate (n-C14:0)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
30256

> <Molecular_Formula>
C14H27O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
227.200556

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 19 17  1  1
 18 19  1  0
 17 20  1  0
 16 21  1  0
  2 22  1  0
  3 22  1  0
  4 22  1  0
 18 22  1  0
 20 23  2  0
 20 24  1  0
 21 25  2  0
 19 26  1  0
 21 26  1  0
M  CHG  2  22   1  24  -1
M  END
> <Source_Id>
M_ttdcrn_c

> <Synonyms>
tetradecanoyl carnitine

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
tetradecanoyl carnitine

> <Canonical_Smiles>
CCCCC=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30257

> <Molecular_Formula>
C21H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.287909

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  6  1  0
  7  4  1  1
  8  5  1  1
  2  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
  6 18  2  0
 10 18  1  1
  9 19  2  0
 17 19  1  0
  3 20  1  0
 15 20  1  1
 17 20  1  0
  4 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 17 28  2  0
  5 33  1  0
  8 34  1  0
 15 34  1  0
  7 35  1  0
 16 35  1  0
 16 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  CHG  2  22  -1  23  -1
M  END
> <Source_Id>
M_uacgam_c
M_uacgam_g

> <Synonyms>
UDP-N-acetyl-D-glucosamine
UDP-N-acetyl-D-glucosamine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDP-N-acetyl-D-glucosamine

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])[O-]

> <MMDid>
30258

> <Molecular_Formula>
C17H25N3O17P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
605.064828

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  6  1  0
  7  4  1  1
  8  5  1  1
  2  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
  6 18  2  0
 10 18  1  1
  9 19  2  0
 17 19  1  0
  3 20  1  0
 15 20  1  1
 17 20  1  0
  4 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 17 28  2  0
  5 33  1  0
  8 34  1  0
 15 34  1  0
  7 35  1  0
 16 35  1  0
 16 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  CHG  2  22  -1  23  -1
M  END
> <Source_Id>
M_udpacgal_c
M_udpacgal_g
M_udpacgal_l
M_udpacgal_r

> <Synonyms>
UDP-N-acetyl-D-galactosamine
UDP-N-acetyl-D-galactosamine
UDP-N-acetyl-D-galactosamine
UDP-N-acetyl-D-galactosamine

> <Source>
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDP-N-acetyl-D-galactosamine

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])[O-]

> <MMDid>
30259

> <Molecular_Formula>
C17H25N3O17P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
605.064828

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  1
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  CHG  2  19  -1  26  -1
M  END
> <Source_Id>
M_udpg_c
M_udpg_g

> <Synonyms>
UDPglucose
UDPglucose

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDPglucose

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
30260

> <Molecular_Formula>
C15H22N2O17P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
564.038279

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  0
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  CHG  2  19  -1  26  -1
M  END
> <Source_Id>
M_udpgal_c
M_udpgal_g

> <Synonyms>
UDPgalactose
UDPgalactose

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDPgalactose

> <Canonical_Smiles>
OC[C@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)[O-])[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
30261

> <Molecular_Formula>
C15H22N2O17P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
564.038279

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  8 11  1  0
 10 12  1  0
 11 13  1  0
  7 15  2  0
 14 15  1  0
  2 16  1  0
 12 16  1  0
 14 16  1  0
  5 17  1  1
  7 18  1  0
  8 19  1  1
  9 20  1  1
 10 21  1  1
 11 22  1  1
 14 23  2  0
  3 28  1  0
 13 28  1  0
  4 29  1  0
  6 30  1  0
 12 30  1  0
 13 31  1  1
 24 33  1  0
 25 33  2  0
 29 33  1  0
 32 33  1  0
 26 34  1  0
 27 34  2  0
 31 34  1  0
 32 34  1  0
M  END
> <Source_Id>
M_udpxyl_c
M_udpxyl_g

> <Synonyms>
UDP-D-xylose
UDP-D-xylose

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
UDP-D-xylose

> <Canonical_Smiles>
O[C@H]1CO[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2OC([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)O)[C@@H](O)[C@@H]1O

> <MMDid>
30262

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 23  1  0
 22 23  1  0
 21 24  1  0
 20 25  1  0
  2 26  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 29  2  0
 23 30  1  0
 25 30  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
M_vacccrn_c
M_vacccrn_m

> <Synonyms>
Vaccenyl carnitine
Vaccenyl carnitine

> <Source>
SanDiego_SBML
SanDiego_SBML

> <Origin>
Human_Metabolite
Human_Metabolite

> <PreferredName>
Vaccenyl carnitine

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
30263

> <Molecular_Formula>
C25H47NO4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.350509

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  2  0
 12 13  1  0
 11 14  1  0
 15 16  1  0
  7 17  1  0
  1 19  1  0
  2 19  1  0
 20  3  1  1
  9 20  1  0
 19 20  1  0
  4 21  2  0
 11 21  1  0
 22  5  1  1
 10 22  1  0
  8 23  1  0
 12 23  2  0
 13 24  2  0
 18 24  1  0
 21 24  1  0
 14 25  1  0
 18 25  1  0
 26 15  1  1
 22 26  1  0
 27 16  1  1
 23 27  1  0
 28  6  1  1
 17 28  1  0
 26 28  1  0
 27 28  1  0
 25 29  1  1
M  END
> <Source_Id>
M_vitd2_m

> <Synonyms>
Vitamin D2

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
Vitamin D2

> <Canonical_Smiles>
CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C

> <MMDid>
30264

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 12 13  1  0
 11 14  1  0
 15 16  1  0
  7 17  1  0
  1 19  1  0
  2 19  1  0
  8 19  1  0
  3 20  2  0
 11 20  1  0
 21  4  1  1
  9 21  1  0
 10 22  1  0
 12 22  2  0
 13 23  2  0
 18 23  1  0
 20 23  1  0
 14 24  1  0
 18 24  1  0
 25 15  1  1
 21 25  1  0
 26 16  1  1
 22 26  1  0
 27  5  1  1
 17 27  1  0
 25 27  1  0
 26 27  1  0
 24 28  1  1
M  END
> <Source_Id>
M_vitd3_m
DB00169

> <Synonyms>
Vitamin D3
Cholecalciferol

> <Source>
SanDiego_SBML
DrugBank

> <Origin>
Human_Metabolite
Drug

> <PreferredName>
Vitamin D3

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C

> <MMDid>
30265

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
M_wharachd_r

> <Synonyms>
w-hydroxyl arachidonic acid

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
w-hydroxyl arachidonic acid

> <Canonical_Smiles>
OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)[O-]

> <MMDid>
30266

> <Molecular_Formula>
C20H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.226771

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
M_whddca_c

> <Synonyms>
omega hydroxy dodecanoate (n-C12:0)

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
omega hydroxy dodecanoate (n-C12:0)

> <Canonical_Smiles>
OCCCCCCCCCCCC(=O)[O-]

> <MMDid>
30267

> <Molecular_Formula>
C12H23O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
215.164171

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  1 17  1  0
  6 17  1  0
 16 17  1  0
 18  2  1  1
  7 18  1  0
 19 14  1  1
 15 19  1  0
 10 20  1  0
 14 20  1  0
 21  8  1  1
 18 21  1  0
 22  9  1  1
 23 11  1  1
 15 24  1  0
 25 22  1  1
 23 25  1  0
 24 25  1  0
 26  3  1  1
 12 26  1  0
 19 26  1  0
 23 26  1  0
 27  4  1  1
 13 27  1  0
 21 27  1  0
 22 27  1  0
 16 28  2  0
 20 29  1  1
 24 30  1  1
M  END
> <Source_Id>
M_xol7ah2al_m

> <Synonyms>
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al

> <Canonical_Smiles>
CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O

> <MMDid>
30268

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_xu1p_DASH_D_c

> <Synonyms>
D-Xylulose 1-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Xylulose 1-phosphate

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)[O-]

> <MMDid>
30269

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  3  7  2  0
  4  8  1  1
  5  9  1  1
  2 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
M_xu5p_DASH_D_c

> <Synonyms>
D-Xylulose 5-phosphate

> <Source>
SanDiego_SBML

> <Origin>
Human_Metabolite

> <PreferredName>
D-Xylulose 5-phosphate

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)[O-]

> <MMDid>
30270

> <Molecular_Formula>
C5H10O8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.010783

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  2  0
 35 43  1  0
 38 43  1  0
 42 43  1  0
 36 44  2  0
 37 44  1  0
 39 44  1  0
 42 44  1  0
M  CHG  1  27   1
M  END
> <Source_Id>
D00002

> <Synonyms>
Nadide (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nadide (JAN/USAN/INN)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)[n+]5cccc(c5)C(=N)O)[C@H](O)[C@@H]3O

> <MMDid>
30271

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
664.117501

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  2  0
 24 33  2  0
 27 33  1  0
 25 34  2  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  1  0
 27 43  2  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  END
> <Source_Id>
D00005

> <Synonyms>
Flavin adenine dinucleotide (JAN)
 Adeflavin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flavin adenine dinucleotide (JAN)

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)c2cc1C)O

> <MMDid>
30272

> <Molecular_Formula>
C27H33N9O15P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.15714

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  2  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
D00006

> <Synonyms>
Pyridoxal phosphate hydrate (JAN)
 Pyridoxal phosphate monohydrate
 Hipyridoxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyridoxal phosphate hydrate (JAN)

> <Canonical_Smiles>
O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O

> <MMDid>
30273

> <Molecular_Formula>
C8H12NO7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.035141

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  1
  3 12  1  0
  9 12  2  0
  6 13  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
  4 20  1  0
M  END
> <Source_Id>
D00014

> <Synonyms>
Glutathione (reduced type) (JP15)
 Tathion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glutathione (reduced type) (JP15)

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CS)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
30274

> <Molecular_Formula>
C10H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.083808

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  END
> <Source_Id>
D00018

> <Synonyms>
Ascorbic acid (JP15/USP/INN)
 Ascoltin (TN)
 Ascorbicap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ascorbic acid (JP15/USP/INN)

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1OC(=O)C(=C1O)O

> <MMDid>
30275

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  1
 10 12  1  0
  8 13  2  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D00029

> <Synonyms>
Biotin (JAN/USP/INN)
 Bioepiderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biotin (JAN/USP/INN)

> <Canonical_Smiles>
OC(=O)CCCC[C@H]1SC[C@H]2N=C(O)N[C@@H]12

> <MMDid>
30276

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  9  1  0
  2 10  1  0
 11  7  1  1
 12  8  1  1
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
 11 17  1  0
 12 18  1  0
  9 19  1  0
 10 20  1  0
  9 21  1  1
 10 22  1  1
  5 23  1  0
 17 23  2  0
  6 24  1  0
 18 24  2  0
 11 25  1  0
 13 25  2  0
 12 26  1  0
 14 26  2  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  2  0
 19 36  1  0
 20 37  2  0
 20 38  1  0
  7 39  1  0
  8 40  1  0
 39 40  1  0
M  END
> <Source_Id>
D00031

> <Synonyms>
Oxiglutatione (JAN/INN)
 Glutathione (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxiglutatione (JAN/INN)

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSSC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
30277

> <Molecular_Formula>
C20H32N6O12S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.151966

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  5  7  1  1
  2  8  1  0
  3  8  2  0
  3  9  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
M  END
> <Source_Id>
D00032

> <Synonyms>
L-Histidine (JAN)
 Histidine (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Histidine (JAN)

> <Canonical_Smiles>
N[C@H](Cc1cnc[nH]1)C(=O)O

> <MMDid>
30278

> <Molecular_Formula>
C6H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.069477

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
  9 20  2  0
 17 20  1  0
 13 21  1  0
 17 21  1  0
 22 10  1  1
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 25 14  1  1
 22 25  1  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 28  1  1
M  END
> <Source_Id>
D00040

> <Synonyms>
Cholesterol (JP15/NF)
 Cholesterol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cholesterol (JP15/NF)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30279

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210910592D

109117  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Co  0  1
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  0
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 94 91  1  1
 94 96  1  0
 96 97  1  0
 95 98  2  0
 95 99  1  0
 97100  1  0
 98101  1  0
 92102  2  0
 98102  1  0
 92103  1  0
 99103  2  0
 93104  2  0
 95104  1  0
 93105  1  0
 99105  1  0
100105  1  1
 96106  1  1
 97107  1  1
 94108  1  0
100108  1  0
M  CHG  6  75   1  77  -1  78  -1  79  -1  91  -1 109   3
M  RAD  1  91   1
M  END
> <Source_Id>
D00042

> <Synonyms>
Cobamamide (JAN/INN)
 Calomide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cobamamide (JAN/INN)

> <Canonical_Smiles>
[Co+3].CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)OC6C(O)[C@@H](
O[C@@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@H]%11O[C@@H]([C-])[C@H](O)[C@@H]%11O

> <MMDid>
30280

> <Molecular_Formula>
C72H98CoN18O17P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1576.6426992

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  2  0
M  END
> <Source_Id>
D00051

> <Synonyms>
Androstenedione (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Androstenedione (JAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CCC2=O

> <MMDid>
30281

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  END
> <Source_Id>
D00055

> <Synonyms>
Orotic acid (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orotic acid (JAN/INN)

> <Canonical_Smiles>
OC(=O)c1cc(O)nc(O)n1

> <MMDid>
30282

> <Molecular_Formula>
C5H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.017108

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  2  0
 25 31  1  0
 27 31  1  0
 29 31  1  0
M  CHG  2  18   1  25  -1
M  END
> <Source_Id>
D00057

> <Synonyms>
Citicoline (JAN/INN)
 Nicholin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citicoline (JAN/INN)

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
30283

> <Molecular_Formula>
C14H26N4O11P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.107335

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
  3  6  1  0
  2  7  1  0
  4  8  1  0
  7  8  2  0
  6  9  1  0
  6 10  1  1
  7 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
M  END
> <Source_Id>
D00059

> <Synonyms>
Levodopa (JP15/USP/INN)
 Dopar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levodopa (JP15/USP/INN)

> <Canonical_Smiles>
N[C@H](Cc1ccc(O)c(O)c1)C(=O)O

> <MMDid>
30284

> <Molecular_Formula>
C9H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.068809

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
D00062

> <Synonyms>
D-Mannitol (JP15)
 Mannitol (USP)
 Osmitrol (TN)
 Tobrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
D-Mannitol (JP15)

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
30285

> <Molecular_Formula>
C6H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.07904

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  9  3  1  1
  8  9  1  0
 10  4  1  1
 10 12  1  0
 11 12  1  0
 11 13  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 14 16  1  0
  7 17  1  0
 13 18  1  0
  3 19  1  0
  5 20  1  1
  6 21  1  1
  7 22  1  1
 11 23  1  1
  4 24  1  0
  8 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
  9 29  1  0
 17 29  1  0
 10 30  1  0
 18 30  1  0
 15 31  1  1
 17 31  1  1
 16 32  1  1
 18 32  1  1
M  END
> <Source_Id>
D00063

> <Synonyms>
Tobramycin (JP15/USP)
 Tobracin (TN)
 Tobrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tobramycin (JP15/USP)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)C[C@H]1O

> <MMDid>
30286

> <Molecular_Formula>
C18H37N5O9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.25913

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  8  3  1  1
  4  8  1  0
  6  8  1  0
  5  9  1  0
  9  7  1  1
  6 10  1  0
  9 10  1  0
 10 11  1  1
M  END
> <Source_Id>
D00064

> <Synonyms>
l-Menthol (JP15)
 Levomenthol
 l-Menthol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
l-Menthol (JP15)

> <Canonical_Smiles>
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O

> <MMDid>
30287

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  1  0
 12 14  2  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  2  0
M  END
> <Source_Id>
D00066

> <Synonyms>
Progesterone (JP15/USP/INN)
 Crinone (TN)
 Prometrium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Progesterone (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30288

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 12 19  1  0
 17 20  2  0
M  END
> <Source_Id>
D00067

> <Synonyms>
Estrone (JAN/USP/INN)
 Estrone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estrone (JAN/USP/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CCC2=O

> <MMDid>
30289

> <Molecular_Formula>
C18H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.16198

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  2  0
 15 22  1  0
 11 23  2  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  END
> <Source_Id>
D00070

> <Synonyms>
Folic acid (JP15/USP/INN)
 Folicet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Folic acid (JP15/USP/INN)

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3NC(=N)N=C(O)c3n2)cc1)C(=O)O

> <MMDid>
30290

> <Molecular_Formula>
C19H19N7O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.139683

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  1  1
M  END
> <Source_Id>
D00075

> <Synonyms>
Testosterone (JAN/USP)
 Androderm (TN)
 Androgel (TN)
 Striant (TN)
 Testim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone (JAN/USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
30291

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
D00079

> <Synonyms>
Dinoprostone (JAN/USP/INN)
 Cervidil (TN)
 Prepidil (TN)
 Prostin E2 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dinoprostone (JAN/USP/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
30292

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
D00081

> <Synonyms>
Dinoprost (JP15/USAN/INN)
 Prosmon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dinoprost (JP15/USAN/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
30293

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  1  0
  3 10  2  0
  5 10  1  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
D00082

> <Synonyms>
Pyridoxamine phosphate (JAN)
 Pyridoxamine phosphate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyridoxamine phosphate (JAN)

> <Canonical_Smiles>
O.O.Cc1ncc(COP(=O)(O)O)c(CN)c1O

> <MMDid>
30294

> <Molecular_Formula>
C8H17N2O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.07734

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1 10  1  0
  2 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  9 11  1  0
  9 12  1  0
 13  8  1  1
 12 14  1  0
 14 15  1  0
 13 16  1  0
 12 17  1  1
 13 18  1  0
 15 18  2  0
 14 19  1  1
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  END
> <Source_Id>
D00087

> <Synonyms>
Ubenimex (JAN/INN)
 Bestatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ubenimex (JAN/INN)

> <Canonical_Smiles>
CC(C)C[C@H](N=C(O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O

> <MMDid>
30295

> <Molecular_Formula>
C16H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.173608

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  2  0
 16 24  1  1
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
D00088

> <Synonyms>
Hydrocortisone (JP15/USP/INN)
 HC
 Acticort (TN)
 Anusol HC (TN)
 Colocort (TN)
 Cortef (TN)
 Hytone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
30296

> <Molecular_Formula>
C21H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.209325

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  6 14  1  0
  2 21  1  0
  3 21  1  0
 15 21  1  0
 22  4  1  1
  5 22  1  0
  8 23  2  0
  9 23  1  0
 16 23  1  0
 10 24  2  0
 11 24  1  0
 19 25  1  0
 26 12  1  1
 27 15  1  1
 28 16  1  1
 29 17  1  1
 20 30  1  0
  7 31  1  0
 13 32  1  0
 17 33  1  0
 18 34  1  0
 22 35  1  0
 25 36  1  0
 27 37  1  0
 26 38  1  0
 29 39  1  0
 28 40  1  0
 31 41  1  1
 35 42  1  0
 30 43  1  1
 25 44  1  1
 32 45  2  0
 33 46  2  0
 34 47  2  0
 18 48  1  0
 37 48  2  0
 26 49  1  0
 42 49  2  0
 28 50  1  0
 36 50  2  0
 29 51  1  0
 38 51  2  0
 27 52  1  0
 41 52  2  0
 30 53  1  0
 39 53  2  0
 35 54  1  1
 40 54  2  0
 14 55  1  0
 31 55  1  0
 43 55  1  0
 24 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
 42 66  1  0
 43 67  2  0
 19 68  1  0
 20 69  1  0
 68 69  1  0
M  END
> <Source_Id>
D00089

> <Synonyms>
Oxytocin (JP15/USP/INN)
 Oxytocin (TN)
 Pitocin (TN)
 Syntocinon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxytocin (JP15/USP/INN)

> <Canonical_Smiles>
CC[C@@H](C)[C@H]1N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@H](N)CSSC[C@@H](N=C(O)[C@@H](CC(=N)O)N=C(O)[C@@H](CCC(=N)O)N=C1O)C(=O)N3CCC[C@@H]3C(=N[C@H](CC(C)C)C(=NCC(=N)O)O)O

> <MMDid>
30297

> <Molecular_Formula>
C43H66N12O12S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.43646

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
  7 18  1  0
  8 19  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 12 22  2  0
  3 23  1  0
 13 23  1  0
 14 23  2  0
  4 24  1  0
 15 24  1  0
 16 24  2  0
  5 25  1  0
 17 25  1  0
 20 25  2  0
  6 26  1  0
 21 27  1  0
 26 27  2  0
 18 28  2  0
 19 29  2  0
 28 29  1  0
 26 30  1  0
 28 30  1  0
 27 31  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
M  END
> <Source_Id>
D00100

> <Synonyms>
Menatetrenone (JP15/INN)
 Vitamin K2 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Menatetrenone (JP15/INN)

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C)\C)\C)C

> <MMDid>
30298

> <Molecular_Formula>
C31H40O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.30283

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 11 14  2  0
  7 15  1  0
  5 16  1  0
  9 17  1  0
 11 18  1  0
 15 19  2  0
 15 20  2  0
M  END
> <Source_Id>
D00104

> <Synonyms>
Chloramphenicol (JP15/USP/INN)
 Amphicol (TN)
 Chloromycetin (TN)
 Econochlor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloramphenicol (JP15/USP/INN)

> <Canonical_Smiles>
OCC(N=C(O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O

> <MMDid>
30299

> <Molecular_Formula>
C11H12Cl2N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.01232842

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 14  1  0
 10 14  1  0
  8 15  2  0
 12 15  1  0
 16 11  1  1
 17 12  1  1
 16 17  1  0
 13 18  1  0
 16 18  1  0
 19 13  1  1
 17 19  1  0
  9 20  1  0
 14 21  1  1
 18 22  1  1
 20 23  2  0
 20 24  1  0
 15 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D00106

> <Synonyms>
Epoprostenol (USAN/INN)
 Epoprostenol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epoprostenol (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2O\C(=C/CCCC(=O)O)\C[C@@H]12

> <MMDid>
30300

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  2  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
 12 17  1  0
  2 25  1  0
 18 25  1  0
 19 25  2  0
 26  3  1  1
 18 26  1  0
 20 26  1  0
  4 27  1  0
 21 27  2  0
 28  5  1  1
 22 28  1  0
 29  6  1  1
 15 30  1  0
 30 21  1  1
 23 30  1  0
 31 13  1  1
 19 31  1  0
 32 14  1  1
 16 33  1  0
 24 34  1  0
 29 34  1  0
 24 35  1  0
 31 35  1  0
 23 36  1  0
 33 36  1  0
 20 37  1  0
 22 38  1  0
 39 27  1  1
 29 39  1  0
 37 40  1  0
 38 40  1  0
 41 42  1  0
 32 43  1  0
 28 44  1  0
 41 44  1  0
 17 45  1  0
 32 45  1  0
 42 45  1  0
 33 46  1  1
 34 47  1  1
 35 48  2  0
 41 49  2  0
 42 50  2  0
 43 51  2  0
 44 52  1  1
  7 53  1  0
 36 53  1  1
  8 54  1  0
 37 54  1  1
  9 55  1  0
 38 55  1  1
 39 56  1  0
 43 56  1  0
 40 57  1  1
 44 57  1  0
M  END
> <Source_Id>
D00107

> <Synonyms>
Tacrolimus hydrate (JAN)
 Tacrolimus (USAN/INN)
 Prograf (TN)
 Protopic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tacrolimus hydrate (JAN)

> <Canonical_Smiles>
O.CO[C@H]1C[C@H](CC[C@@H]1O)\C=C(/C)\[C@@H]2OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@@H](C[C@H](C)C\C(=C\[C@H](CC=C)C(=O)C[C@@H](O)[C@@H]2C)\C)OC)[C@@H](C[C@@H]4C)OC

> <MMDid>
30301

> <Molecular_Formula>
C44H71NO13

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.492544

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
 12  8  1  1
 10 12  1  0
 13  9  1  1
 10 14  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  1
  1 18  1  0
 12 18  1  0
 13 18  1  0
 16 19  2  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00110

> <Synonyms>
Cocaine (USP)
 Cocaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cocaine (USP)

> <Canonical_Smiles>
COC(=O)[C@@H]1C(C[C@H]2CC[C@@H]1N2C)OC(=O)c3ccccc3

> <MMDid>
30302

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
 13  1  1  1
  7 14  2  0
 11 14  1  0
  8 15  1  0
  9 15  1  0
  4 16  1  0
 16 14  1  1
 17  3  1  1
 10 18  1  0
  8 19  1  0
  7 20  1  0
 21 17  1  1
 18 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26  2  1  1
 10 26  1  0
 16 26  1  0
  5 27  1  0
  9 27  1  0
 28 12  1  1
 19 28  1  0
 21 28  1  0
 27 28  1  0
  6 29  1  0
 17 29  1  0
 26 29  1  0
 12 30  1  0
 18 31  1  1
 19 32  1  1
 20 33  2  0
 22 34  1  1
 23 35  1  1
 24 36  1  1
 27 37  1  1
 29 38  1  1
 11 39  1  0
 20 39  1  0
 13 40  1  0
 25 40  1  0
 15 41  1  1
 25 41  1  1
M  END
> <Source_Id>
D00112

> <Synonyms>
G-Strophanthin (JAN)
 Ouabain
 Ouabain octahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
G-Strophanthin (JAN)

> <Canonical_Smiles>
C[C@H]1O[C@H](O[C@@H]2C[C@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@@H](CC[C@]5(O)[C@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
30303

> <Molecular_Formula>
C29H44O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.28328

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  2  0
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
D00114

> <Synonyms>
Fructose (JP15/USP)
 D-Fructose
 Fructon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fructose (JP15/USP)

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO

> <MMDid>
30304

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
  6 16  1  0
  7 17  1  0
  1 19  2  0
 10 19  1  0
 20  2  1  1
  8 20  1  0
  9 21  1  0
 11 21  2  0
 12 22  2  0
 18 22  1  0
 19 22  1  0
 13 23  1  0
 18 23  1  0
 24 14  1  1
 20 24  1  0
 25 15  1  1
 21 25  1  0
  3 26  1  0
  4 26  1  0
 16 26  1  0
 27  5  1  1
 17 27  1  0
 24 27  1  0
 25 27  1  0
 23 28  1  1
 26 29  1  0
M  END
> <Source_Id>
D00122

> <Synonyms>
Calcifediol (USP/INN)
 Calcifediol monohydrate
 Calderol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcifediol (USP/INN)

> <Canonical_Smiles>
O.C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
30305

> <Molecular_Formula>
C27H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.344695

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  1
M  END
> <Source_Id>
D00124

> <Synonyms>
Ephedrine (USP)
 Ephedrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ephedrine (USP)

> <Canonical_Smiles>
CN[C@H](C)[C@@H](O)c1ccccc1

> <MMDid>
30306

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910592D

 42 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11  1  1  1
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
 13 14  1  0
 15  8  1  1
  6 16  1  0
  7 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  2  0
 20  9  1  1
 21 12  1  1
 13 21  1  0
 15 22  1  0
 21 22  1  0
 18 23  2  0
 19 23  1  0
 24 25  1  0
 14 26  1  0
 15 26  1  0
 20 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  0
 23 30  1  0
 24 31  1  1
 25 32  1  1
 28 33  2  0
  2 34  1  0
 18 34  1  0
  3 35  1  0
 19 35  1  0
  9 36  1  0
 11 36  1  0
  8 37  1  0
 28 37  1  0
 10 38  1  0
 16 38  1  0
 10 39  1  0
 17 39  1  0
 11 40  1  0
 27 40  1  1
 20 41  1  0
 29 41  1  0
 26 42  1  1
 29 42  1  1
M  END
> <Source_Id>
D00125

> <Synonyms>
Etoposide (JP15/USP/INN)
 Vepesid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoposide (JP15/USP/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@@H]2[C@H]3[C@@H](COC3=O)[C@@H](O[C@H]4O[C@H]5CO[C@H](C)O[C@@H]5[C@@H](O)[C@@H]4O)c6cc7OCOc7cc26

> <MMDid>
30307

> <Molecular_Formula>
C29H32O13

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.184295

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  2  0
 10 14  1  0
 13 14  2  0
 13 15  1  0
  9 16  2  0
 12 16  1  0
 12 17  1  0
 15 17  2  0
  1 18  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 11 23  1  0
 18 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D00127

> <Synonyms>
Piroxicam (JP15/USP/INN)
 Feldene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroxicam (JP15/USP/INN)

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=Nc3ccccn3)O

> <MMDid>
30308

> <Molecular_Formula>
C15H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.062678

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  6 14  1  0
  7 15  1  0
 18  1  1  1
  8 18  1  0
  2 19  2  0
  9 20  1  0
 10 20  2  0
 11 21  2  0
 16 21  1  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 23 12  1  1
 18 23  1  0
 24 13  1  1
 20 24  1  0
 17 25  1  0
 19 25  1  0
  3 26  1  0
  4 26  1  0
 14 26  1  0
 27  5  1  1
 15 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  0
M  END
> <Source_Id>
D00129

> <Synonyms>
Calcitriol (JAN/USAN/INN)
 Rocaltrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcitriol (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
30309

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  2  0
  9 13  1  0
 11 13  2  0
 10 14  1  0
 11 14  1  0
 11 15  1  0
 12 15  2  0
 12 16  1  0
  2 17  1  0
 12 17  1  0
  6 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D00134

> <Synonyms>
Albendazole (JAN/USP/INN)
 Albenza (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Albendazole (JAN/USP/INN)

> <Canonical_Smiles>
CCCSc1ccc2nc(N=C(O)OC)[nH]c2c1

> <MMDid>
30310

> <Molecular_Formula>
C12H15N3O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.088498

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 12  9  1  1
 10 12  1  0
 13  7  1  1
 14  8  1  1
 13 15  1  0
 14 16  1  0
 15 16  1  0
 12 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
  9 19  1  0
 17 20  2  0
 11 21  1  1
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00138

> <Synonyms>
Scopolamine (INN)
 Transderm scop (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Scopolamine (INN)

> <Canonical_Smiles>
CN1[C@@H]2C[C@H](C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
30311

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
M  END
> <Source_Id>
D00140

> <Synonyms>
Erythromycin (JP15/USP/INN)
 EM
 Akne-mycin (TN)
 Eryc (TN)
 Erygel (TN)
 Pce (TN)
 Staticin (TN)
 T-stat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin (JP15/USP/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
30312

> <Molecular_Formula>
C37H67NO13

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.461244

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  8 11  1  0
  9 11  1  0
  4 12  2  0
  5 12  1  0
 13  6  1  1
  7 14  1  0
 15 16  2  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 16 21  1  0
 20 22  2  0
  8 23  2  0
 17 23  1  0
 11 24  2  0
 15 24  1  0
 13 25  1  0
 18 25  1  0
 16 26  1  0
 20 26  1  0
 17 27  2  0
 20 27  1  0
  1 28  1  0
  9 28  1  0
 12 28  1  0
 14 29  2  0
 14 30  1  0
 18 31  2  0
 19 32  2  0
 19 33  1  0
M  END
> <Source_Id>
D00142

> <Synonyms>
Methotrexate (JP15/USP/INN)
 Mexate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methotrexate (JP15/USP/INN)

> <Canonical_Smiles>
CN(CC1=NC2=C(N)NC(=N)N=C2N=C1)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
30313

> <Molecular_Formula>
C20H22N8O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.171317

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  2  0
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  1  1
M  END
> <Source_Id>
D00143

> <Synonyms>
Pregnenolone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pregnenolone (JAN/INN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30314

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  7  2  0
  3  7  1  0
  2  8  2  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
D00144

> <Synonyms>
Pyrazinamide (JP15/USP/INN)
 Pyrazinamide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrazinamide (JP15/USP/INN)

> <Canonical_Smiles>
OC(=N)c1cnccn1

> <MMDid>
30315

> <Molecular_Formula>
C5H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.043262

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  8  1  0
  5  8  2  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
  9 13  1  0
 13 15  2  0
 14 16  2  0
  7 17  1  0
 14 17  1  0
 13 18  1  0
 14 18  1  0
  1 19  1  0
 10 19  1  0
  2 20  1  0
 11 20  1  0
  3 21  1  0
 12 21  1  0
M  END
> <Source_Id>
D00145

> <Synonyms>
Trimethoprim (JAN/USP/INN)
 Proloprim (TN)
 Trimpex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimethoprim (JAN/USP/INN)

> <Canonical_Smiles>
COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1OC

> <MMDid>
30316

> <Molecular_Formula>
C14H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.137891

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 16 11  1  1
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
M  END
> <Source_Id>
D00147

> <Synonyms>
Hyoscyamine (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hyoscyamine (USP)

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@@H](CO)c3ccccc3

> <MMDid>
30317

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  8  1  1
 14 15  1  0
 16  5  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 15 18  1  0
 19  2  1  1
 10 19  1  0
 16 19  1  0
 13 20  2  0
 17 21  2  0
 17 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D00153

> <Synonyms>
Testolactone (USP/INN)
 Teslac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testolactone (USP/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CCC(=O)O2

> <MMDid>
30318

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  2  9  1  0
 10  4  1  1
  8 10  1  0
  5 11  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 12 13  1  0
  8 14  1  0
 15  3  1  1
  6 15  1  0
  7 15  1  0
 12 15  1  0
 11 16  2  0
 14 17  2  0
 13 18  1  1
 14 18  1  0
M  END
> <Source_Id>
D00154

> <Synonyms>
Santonin (JP15)
 Santonin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Santonin (JP15)

> <Canonical_Smiles>
C[C@@H]1[C@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@@H]2OC1=O)C

> <MMDid>
30319

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  3  1  1
  6  8  1  0
  1  9  1  0
  7 10  1  0
 10 11  2  0
  2 12  1  0
  4 12  2  0
  4 13  1  0
 11 13  1  0
  5 14  2  0
 10 14  1  0
  5 15  1  0
  9 15  1  1
 11 15  1  0
  3 16  1  0
  6 17  1  1
  7 18  1  1
  8 19  1  0
  9 19  1  0
M  END
> <Source_Id>
D00155

> <Synonyms>
Pentostatin (JAN/USAN/INN)
 Nipent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentostatin (JAN/USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3[C@@H](O)CN=CNc23

> <MMDid>
30320

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  2  0
 19 17  1  1
 18 19  1  0
 16 20  1  0
 21  8  1  1
  9 22  1  0
 23 20  1  1
  1 25  1  0
  2 25  1  0
 21 25  1  0
 22 25  1  0
 26  3  1  1
 12 26  1  0
 14 26  1  0
 19 26  1  0
 27  4  1  1
 13 27  1  0
 17 27  1  0
 24 27  1  0
 28  5  1  1
 10 28  1  0
 21 28  1  0
 23 28  1  0
 29  6  1  1
 15 29  1  0
 18 29  1  0
 30  7  1  1
 11 30  1  0
 23 30  1  0
 29 30  1  0
 20 31  2  0
 22 32  1  1
 24 33  2  0
 24 34  1  0
M  END
> <Source_Id>
D00156

> <Synonyms>
Glycyrrhetinic acid (JAN)
 Enoxolone (INN)
 Hidermart (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycyrrhetinic acid (JAN)

> <Canonical_Smiles>
CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O

> <MMDid>
30321

> <Molecular_Formula>
C30H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.33961

$$$$

  SciTegic01210910592D

 58 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  2  0
 19 17  1  1
 18 19  1  0
 16 20  1  0
 21  8  1  1
  9 22  1  0
 23 24  1  0
 25 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 20  1  1
 28 32  1  1
 29 33  1  1
 27 34  1  0
 30 35  1  0
  1 37  1  0
  2 37  1  0
 21 37  1  0
 22 37  1  0
 38  3  1  1
 12 38  1  0
 14 38  1  0
 19 38  1  0
 39  4  1  1
 13 39  1  0
 17 39  1  0
 36 39  1  0
 40  5  1  1
 10 40  1  0
 21 40  1  0
 31 40  1  0
 41  6  1  1
 15 41  1  0
 18 41  1  0
 42  7  1  1
 11 42  1  0
 31 42  1  0
 41 42  1  0
 20 43  2  0
 23 44  1  1
 24 45  1  1
 25 46  1  1
 26 47  1  1
 27 48  1  1
 32 49  2  0
 32 50  1  0
 33 51  2  0
 33 52  1  0
 36 53  2  0
 36 54  1  0
 22 55  1  1
 35 55  1  1
 28 56  1  0
 34 56  1  0
 29 57  1  0
 35 57  1  0
 30 58  1  1
 34 58  1  1
M  END
> <Source_Id>
D00157

> <Synonyms>
Glycyrrhizin (JAN)
 Glycyrrhizic acid

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycyrrhizin (JAN)

> <Canonical_Smiles>
CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)C(=O)O)C(=O)O

> <MMDid>
30322

> <Molecular_Formula>
C42H62O16

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.40379

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1 10  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  9 12  1  0
  8 13  2  0
  9 14  1  0
 11 15  1  0
 13 15  1  0
  2 16  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
M  CHG  2  18  -1  20   1
M  END
> <Source_Id>
D00158

> <Synonyms>
Tolmetin sodium (JAN/USP)
 Tolmetin sodium dihydrate
 Tolectin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolmetin sodium (JAN/USP)

> <Canonical_Smiles>
O.O.[Na+].Cc1ccc(cc1)C(=O)c2ccc(CC(=O)[O-])n2C

> <MMDid>
30323

> <Molecular_Formula>
C15H18NNaO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.108269

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 10 16  1  0
 14 16  2  0
 12 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 14 19  1  0
  1 20  1  0
 11 20  1  0
 13 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D00159

> <Synonyms>
Frentizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Frentizole (USAN/INN)

> <Canonical_Smiles>
COc1ccc2nc(NC(=Nc3ccccc3)O)sc2c1

> <MMDid>
30324

> <Molecular_Formula>
C15H13N3O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.072848

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  1  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  5  9  2  0
  5 10  1  0
M  END
> <Source_Id>
D00161

> <Synonyms>
Mercaptopurine hydrate (JP15)
 Mercaptopurine (USP)
 Purinethol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mercaptopurine hydrate (JP15)

> <Canonical_Smiles>
O.Sc1ncnc2[nH]cnc12

> <MMDid>
30325

> <Molecular_Formula>
C5H6N4OS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.026232

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  1  0
 14  1  1  1
  4 14  1  0
 15 12  1  1
 13 15  1  0
  8 16  1  0
 12 16  1  0
 17  5  1  1
 14 17  1  0
 18  6  1  1
 19  9  1  1
 13 20  1  0
  7 21  1  0
 22 18  1  1
 19 22  1  0
 20 22  1  0
 23  2  1  1
 10 23  1  0
 15 23  1  0
 19 23  1  0
 24  3  1  1
 11 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  1
 20 26  1  1
 21 27  2  0
 21 28  1  0
M  END
> <Source_Id>
D00163

> <Synonyms>
Chenodeoxycholic acid (JP15/INN)
 Chenodiol (USAN)
 Chenix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chenodeoxycholic acid (JP15/INN)

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30326

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  1 13  1  0
  4 14  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
 16  5  1  1
 17  7  1  1
 16 17  1  0
 11 18  1  0
 12 19  1  0
 20 16  1  1
 18 20  1  0
 21  2  1  1
  8 21  1  0
 14 21  1  0
 20 21  1  0
 22  3  1  1
 11 22  1  0
 17 22  1  0
  9 23  1  0
 19 23  1  0
 22 23  1  0
 13 24  2  0
 15 25  2  0
 18 26  1  1
 19 27  2  0
 23 28  1  1
 12 29  1  0
 13 29  1  0
M  END
> <Source_Id>
D00165

> <Synonyms>
Hydrocortisone acetate (JP15/USP)
 Carmol-HC (TN)
 Cortifoam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone acetate (JP15/USP)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
30327

> <Molecular_Formula>
C23H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.21989

$$$$

  SciTegic01210910592D

 93 98  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  0
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 91 92  3  0
M  CHG  3  75   1  77  -1  78  -1
M  RAD  1  91   1
M  END
> <Source_Id>
D00166

> <Synonyms>
Cyanocobalamin (JP15/USP/INN)
 Cyomin (TN)
 Nascobal (TN)
 Rubramin PC (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyanocobalamin (JP15/USP/INN)

> <Canonical_Smiles>
[Co+4].CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)OC6C(O)[C@@H](O[C
@@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78.N#[C]

> <MMDid>
30328

> <Molecular_Formula>
C63H89CoN14O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1355.5768802

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  3 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  1  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D00168

> <Synonyms>
Cytarabine (JP15/USP/INN)
 ARA-C
 Depocyt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cytarabine (JP15/USP/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
30329

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1  8  1  0
  6  8  1  0
  4  9  2  0
  7 10  1  0
  5 11  2  0
  9 11  1  0
  8 12  2  0
 10 13  2  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 11 17  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
M  CHG  2  19  -1  20   1
M  END
> <Source_Id>
D00169

> <Synonyms>
Meclofenamate sodium (USP)
 Meclofenamate sodium monohydrate
 Meclomen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meclofenamate sodium (USP)

> <Canonical_Smiles>
O.[Na+].Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl

> <MMDid>
30330

> <Molecular_Formula>
C14H12Cl2NNaO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.00919442

$$$$

  SciTegic01210910592D

 34 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  6 13  1  0
 11 13  2  0
 14  5  1  1
 15  9  1  1
  9 16  1  0
 17 10  1  1
 10 18  1  0
 19 13  1  1
 20 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 23  3  1  1
  7 23  1  0
 19 23  1  0
 24  4  1  1
 14 24  1  0
 16 24  1  0
 25 12  1  1
 14 25  1  0
 15 25  1  0
 17 25  1  0
 20 26  1  0
 23 26  1  0
 24 26  1  0
 16 27  2  0
 18 28  2  0
 21 29  2  0
  8 30  1  0
 11 30  1  0
 12 31  1  0
 18 31  1  0
 19 32  1  0
 21 32  1  0
 17 33  1  0
 22 33  1  0
 20 34  1  1
 26 34  1  1
M  END
> <Source_Id>
D00173

> <Synonyms>
Evodia fruit (JP15)
 Limonin
 Evodia fruit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Evodia fruit (JP15)

> <Canonical_Smiles>
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]4CC[C@@]5(C)[C@H](OC(=O)[C@@H]6O[C@@]56[C@]4(C)C(=O)C[C@H]13)c7cocc7

> <MMDid>
30331

> <Molecular_Formula>
C26H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.19407

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  1 11  1  0
  2 11  1  0
M  END
> <Source_Id>
D00175

> <Synonyms>
L-Carbocisteine (JP15)
 Mucodyne (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Carbocisteine (JP15)

> <Canonical_Smiles>
N[C@H](CSCC(=O)O)C(=O)O

> <MMDid>
30332

> <Molecular_Formula>
C5H9NO4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.02523

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  6  9  1  0
  7  9  2  0
  3 10  1  0
 11  6  1  1
  2 12  1  0
  4 13  1  0
 12 14  1  1
 10 15  1  1
 11 16  1  0
 14 17  2  0
  7 18  1  0
  8 18  2  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 13 20  2  0
 11 21  1  0
 15 21  2  0
  5 22  1  0
 12 22  1  0
 16 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
M  END
> <Source_Id>
D00176

> <Synonyms>
Protirelin (JP15/USAN/INN)
 Relefact TRH (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Protirelin (JP15/USAN/INN)

> <Canonical_Smiles>
OC(=N)[C@H]1CCCN1C(=O)[C@@H](Cc2cnc[nH]2)N=C(O)[C@H]3CCC(=N3)O

> <MMDid>
30333

> <Molecular_Formula>
C16H22N6O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.170254

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  1
  6  8  2  0
  6  9  1  0
  1 10  1  0
  2 10  1  0
  4 10  1  0
M  CHG  2   9  -1  10   1
M  END
> <Source_Id>
D00177

> <Synonyms>
Methylmethionine sulfonium chloride (JAN)
 L-Methylmethionine sulfonium chloride
 Cabagin U (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylmethionine sulfonium chloride (JAN)

> <Canonical_Smiles>
Cl.C[S+](C)CC[C@@H](N)C(=O)[O-]

> <MMDid>
30334

> <Molecular_Formula>
C6H14ClNO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.04337771

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  1
M  END
> <Source_Id>
D00178

> <Synonyms>
Octopamine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octopamine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.NC[C@@H](O)c1ccc(O)cc1

> <MMDid>
30335

> <Molecular_Formula>
C8H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.05565671

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  2  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  1  1
 17 21  1  1
M  END
> <Source_Id>
D00179

> <Synonyms>
Androstenediol (JAN)
 Tetrabol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Androstenediol (JAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
30336

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
D00180

> <Synonyms>
Alprostadil (JP15/USP/INN)
 Befar (TN)
 Prink (TN)
 Prostin VR pediatric (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alprostadil (JP15/USP/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
30337

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  1  0
  3  7  1  0
  4  9  1  0
  8 10  1  0
 14  1  1  1
  8 14  1  0
 12 14  1  0
  2 15  1  0
 11 15  1  0
 13 15  1  0
  5 16  1  0
 11 16  1  0
  6 17  1  0
 12 18  1  0
  7 19  2  0
 16 20  2  0
 19 20  1  0
 17 21  1  0
 18 22  1  1
 23 24  2  0
 23 25  1  0
  9 26  1  0
 23 26  1  0
 13 27  1  0
 20 27  1  0
 17 28  1  0
 10 29  1  0
 18 29  1  0
 21 29  1  0
 21 30  2  0
 22 31  2  0
 22 32  1  0
 19 35  1  0
 28 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D00181

> <Synonyms>
Argatroban hydrate (JAN)
 Argatroban (USAN)
 Novastan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Argatroban hydrate (JAN)

> <Canonical_Smiles>
O.C[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3CC(C)CNc23

> <MMDid>
30338

> <Molecular_Formula>
C23H38N6O6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.257355

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
 12 14  1  0
 15  7  1  1
 13 15  1  0
 16  8  1  1
 15 16  1  0
 17  6  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19  2  1  1
 10 19  1  0
 18 19  1  0
  3 20  1  0
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  1
M  END
> <Source_Id>
D00182

> <Synonyms>
Norethisterone (JP15/INN)
 Norethindrone (USP)
 Camila (TN)
 Micronor (TN)
 Primolut-N (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norethisterone (JP15/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
30339

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910592D

 85 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 25  1  0
  2 26  1  0
 25 27  2  0
 27 28  1  0
  3 34  1  0
  4 34  1  0
 29 34  1  0
  5 35  1  0
  6 35  1  0
 30 35  1  0
  7 36  1  0
  8 36  1  0
 31 36  1  0
  9 37  1  0
 10 37  1  0
 32 37  1  0
 11 38  1  0
 12 38  1  0
 13 39  1  0
 14 39  1  0
 15 40  1  0
 28 40  1  0
 16 41  1  0
 17 42  1  0
 26 43  1  0
 29 44  1  0
 30 45  1  0
 31 46  1  0
 32 47  1  0
 33 48  1  0
 38 49  1  0
 39 50  1  0
 40 52  1  0
 51 52  1  0
 41 53  1  0
 45 54  1  0
 44 55  1  0
 51 56  1  0
 42 57  1  0
 43 58  1  0
 46 59  1  0
 47 60  1  0
 49 61  1  0
 50 62  1  0
 41 63  1  0
 54 63  2  0
 42 64  1  0
 53 64  2  0
 43 65  1  0
 56 65  2  0
 49 66  1  0
 55 66  2  0
 18 67  1  0
 33 67  1  0
 58 67  1  0
 19 68  1  0
 44 68  1  0
 48 68  1  0
 20 69  1  0
 45 69  1  0
 61 69  1  0
 21 70  1  0
 46 70  1  0
 57 70  1  0
 22 71  1  0
 47 71  1  0
 59 71  1  0
 23 72  1  0
 50 72  1  0
 60 72  1  0
 24 73  1  0
 51 73  1  0
 62 73  1  0
 48 74  2  0
 52 75  1  0
 53 76  1  0
 54 77  1  0
 55 78  1  0
 56 79  1  0
 57 80  2  0
 58 81  2  0
 59 82  2  0
 60 83  2  0
 61 84  2  0
 62 85  2  0
M  END
> <Source_Id>
D00184

> <Synonyms>
Ciclosporin (JP15/INN)
 Cyclosporine (USP)
 Gengraf (TN)
 Neoral (TN)
 Restasis (TN)
 Sandimmune (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclosporin (JP15/INN)

> <Canonical_Smiles>
CCC1N=C(O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C(O)C(C)N=C(O)C(CC(C)C)N(C)C(=O)C(N=C(O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <MMDid>
30340

> <Molecular_Formula>
C62H111N11O12

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1201.841369

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
  3 11  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
 13  6  1  1
 12 13  1  0
 14  4  1  1
 13 14  1  0
 15  9  1  1
 14 15  1  0
  9 16  1  0
 16 17  1  0
 18  1  1  1
  7 18  1  0
 15 18  1  0
 17 18  1  0
 11 19  1  0
 16 20  1  1
 17 21  1  1
M  END
> <Source_Id>
D00185

> <Synonyms>
Estriol (JP15/USP)
 Estriel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estriol (JP15/USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@H](O)[C@H]2O

> <MMDid>
30341

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  2  0
 12 13  1  0
 11 14  1  0
 15 16  1  0
  7 17  1  0
  1 19  1  0
  2 19  1  0
 20  3  1  1
  9 20  1  0
 19 20  1  0
  4 21  2  0
 11 21  1  0
 22  5  1  1
 10 22  1  0
  8 23  1  0
 12 23  2  0
 13 24  2  0
 18 24  1  0
 21 24  1  0
 14 25  1  0
 18 25  1  0
 26 15  1  1
 22 26  1  0
 27 16  1  1
 23 27  1  0
 28  6  1  1
 17 28  1  0
 26 28  1  0
 27 28  1  0
 25 29  1  1
M  END
> <Source_Id>
D00187

> <Synonyms>
Ergocalciferol (JP15/USP)
 Calciferol (TN)
 Drisdol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ergocalciferol (JP15/USP)

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@H](C)[C@@H]1CC[C@@H]2\C(=C\C=C\3/C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
30342

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 12 13  1  0
 11 14  1  0
 15 16  1  0
  7 17  1  0
  1 19  1  0
  2 19  1  0
  8 19  1  0
  3 20  2  0
 11 20  1  0
 21  4  1  1
  9 21  1  0
 10 22  1  0
 12 22  2  0
 13 23  2  0
 18 23  1  0
 20 23  1  0
 14 24  1  0
 18 24  1  0
 25 15  1  1
 21 25  1  0
 26 16  1  1
 22 26  1  0
 27  5  1  1
 17 27  1  0
 25 27  1  0
 26 27  1  0
 24 28  1  1
M  END
> <Source_Id>
D00188

> <Synonyms>
Cholecalciferol (JP15/USP)
 Colecalciferol (INN)
 Delta-D (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cholecalciferol (JP15/USP)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2\C(=C\C=C\3/C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
30343

> <Molecular_Formula>
C27H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.339215

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 13  1  1  1
 14  4  1  1
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
 17  6  1  1
 13 17  1  0
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  1  0
 15 23  1  1
M  END
> <Source_Id>
D00189

> <Synonyms>
Pregnanediol (JAN)
 Diol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pregnanediol (JAN)

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30344

> <Molecular_Formula>
C21H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.27153

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  8  1  1  1
  2  9  1  0
  4  9  2  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  4 12  1  0
 11 12  2  0
  5 13  1  0
  6 14  2  0
 15  7  1  1
 13 16  2  0
 14 16  1  0
  8 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  9 24  1  0
 19 25  1  0
 24 25  2  0
 22 26  1  0
 23 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  1
 18 33  1  1
 19 34  2  0
 20 35  1  1
 21 36  1  1
 22 37  1  1
 23 38  1  1
  7 39  1  0
 26 39  1  1
  8 40  1  0
 26 40  1  0
 14 41  1  0
 24 41  1  0
 15 42  1  0
 27 42  1  0
 25 43  1  0
 27 43  1  1
M  END
> <Source_Id>
D00190

> <Synonyms>
Rutin hydrate (JAN)
 Rutoside (INN)
 Rutin trihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rutin hydrate (JAN)

> <Canonical_Smiles>
O.O.O.C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
30345

> <Molecular_Formula>
C27H36O19

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.185085

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  6  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  1
  8 14  1  0
M  END
> <Source_Id>
D00193

> <Synonyms>
Panthenol (JAN)
 Dexpanthenol (USP/INN)
 Ilopan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panthenol (JAN)

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCCO)O

> <MMDid>
30346

> <Molecular_Formula>
C9H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.131409

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
M  END
> <Source_Id>
D00195

> <Synonyms>
Codeine (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Codeine (USP)

> <Canonical_Smiles>
O.COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
30347

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
 15  1  1  1
  7 15  1  0
 11 15  1  0
 13 15  1  0
  2 16  1  0
 14 16  2  0
  3 17  1  0
  8 17  1  0
 13 17  1  1
  4 18  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 10 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D00196

> <Synonyms>
Physostigmine (USP)
 Eserine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Physostigmine (USP)

> <Canonical_Smiles>
CN=C(O)Oc1ccc2N(C)[C@@H]3N(C)CC[C@@]3(C)c2c1

> <MMDid>
30348

> <Molecular_Formula>
C15H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.163377

$$$$

  SciTegic01210910592D

 44 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  9 10  1  0
 11 17  2  0
 12 17  1  0
 18 13  1  1
 16 18  1  0
  7 19  1  0
 14 19  2  0
  8 20  1  0
  9 21  1  0
 20 21  1  0
 22 15  1  1
 18 22  1  0
 14 23  1  0
 20 23  2  0
 24 15  1  1
 11 25  1  0
 12 26  2  0
 13 27  1  0
 22 28  1  0
 21 29  2  0
 24 29  1  0
 25 30  2  0
 26 30  1  0
 27 31  1  0
 28 31  1  0
 17 32  1  0
 28 33  1  1
 23 34  1  0
 29 34  1  0
 10 35  1  0
 16 35  1  0
 24 35  1  0
 32 36  2  0
 33 37  2  0
  1 38  1  0
 19 38  1  0
  2 39  1  0
 25 39  1  0
  3 40  1  0
 26 40  1  0
  4 41  1  0
 30 41  1  0
  5 42  1  0
 31 42  1  1
  6 43  1  0
 33 43  1  0
 27 44  1  1
 32 44  1  0
M  END
> <Source_Id>
D00197

> <Synonyms>
Reserpine (JP15/USP/INN)
 Apoplon (TN)
 Serpalan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Reserpine (JP15/USP/INN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <MMDid>
30349

> <Molecular_Formula>
C33H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.273383

$$$$

  SciTegic01210910592D

 46 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  2  0
  7 10  2  0
 11 12  1  0
  7 19  1  0
 13 19  2  0
 14 19  1  0
 20 15  1  1
 18 20  1  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 11 23  1  0
 22 23  1  0
 24 17  1  1
 20 24  1  0
 16 25  1  0
 22 25  2  0
 26 17  1  1
 13 27  1  0
 14 28  2  0
 15 29  1  0
 10 30  1  0
 24 31  1  0
 23 32  2  0
 26 32  1  0
 27 33  2  0
 28 33  1  0
 29 34  1  0
 31 34  1  0
 31 35  1  1
 25 36  1  0
 32 36  1  0
 12 37  1  0
 18 37  1  0
 26 37  1  0
 30 38  2  0
 35 39  2  0
  1 40  1  0
 21 40  1  0
  2 41  1  0
 27 41  1  0
  3 42  1  0
 28 42  1  0
  4 43  1  0
 33 43  1  0
  5 44  1  0
 34 44  1  1
  6 45  1  0
 35 45  1  0
 29 46  1  1
 30 46  1  0
M  END
> <Source_Id>
D00198

> <Synonyms>
Rescinnamine (JAN/INN)
 Tsuruselpi S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rescinnamine (JAN/INN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6

> <MMDid>
30350

> <Molecular_Formula>
C35H42N2O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.289033

$$$$

  SciTegic01210910592D

 24 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  6 12  2  0
  7 13  2  0
 12 13  1  0
 14  8  1  1
 15  9  1  1
 11 16  1  0
 15 16  1  0
 14 17  1  0
 16 18  1  0
 10 19  1  0
 20  9  1  1
 12 20  1  0
 17 20  1  0
 18 20  1  0
  2 21  1  0
 13 21  1  0
 17 21  1  1
 14 22  1  0
 15 22  1  0
 19 22  1  0
 18 23  1  1
 19 24  1  1
M  END
> <Source_Id>
D00199

> <Synonyms>
Ajmaline (JP15)
 Ajimalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ajmaline (JP15)

> <Canonical_Smiles>
CC[C@@H]1[C@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]46C[C@H](C2[C@@H]6O)N3[C@H]1O

> <MMDid>
30351

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  2 10  1  0
  4 11  1  0
  9 11  2  0
  3 12  1  0
 10 12  2  0
  6 13  1  0
  5 14  2  0
  9 14  1  0
 15  7  1  1
 13 15  1  0
  8 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  1
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D00200

> <Synonyms>
Cianidanol (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cianidanol (JAN)

> <Canonical_Smiles>
O.O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3

> <MMDid>
30352

> <Molecular_Formula>
C15H16O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.089605

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  9  7  1  1
 10  7  1  1
  6 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  1  0
 10 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  0
 21  1  1  1
  8 21  1  0
  9 21  1  0
 10 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
 11 25  1  0
 16 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D00201

> <Synonyms>
Tetracycline (JAN/USP/INN)
 TC
 Sumycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetracycline (JAN/USP/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
30353

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210910592D

 65 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 19 20  1  0
  1 27  1  0
 17 27  1  0
  2 28  1  0
  3 29  1  0
 28 29  1  0
 30  4  1  1
 19 31  1  0
 21 31  1  0
 21 32  1  0
 22 32  1  0
 22 33  1  0
 25 33  1  0
 23 34  1  0
 24 34  1  0
 18 35  1  0
 26 35  1  0
 20 36  1  0
 23 37  1  0
 36 37  1  0
 24 38  1  0
 26 39  1  0
 25 40  1  0
 38 41  1  0
 39 41  1  0
 27 43  1  0
 28 43  1  0
 30 44  1  0
 42 44  1  0
 42 45  1  0
 41 46  1  0
 45 47  1  0
 42 48  1  1
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  2  0
 36 53  1  0
 37 54  1  0
 38 55  1  0
 39 56  1  0
 40 57  2  0
 43 58  1  0
 44 59  1  1
 45 60  1  1
 46 61  2  0
 46 62  1  0
 29 63  1  0
 40 63  1  0
 30 64  1  0
 47 64  1  0
 35 65  1  0
 47 65  1  0
M  END
> <Source_Id>
D00202

> <Synonyms>
Nystatin (JP15/USP/INN)
 NYS
 Mycostatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nystatin (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(=O)O)[C@H](O)[C@H](N)[C@H]1O

> <MMDid>
30354

> <Molecular_Formula>
C47H75NO17

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
925.503504

$$$$

  SciTegic01210910592D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 19 20  1  0
 27  1  1  1
 17 27  1  0
 28  2  1  1
 29  3  1  1
 28 29  1  0
 30  4  1  1
 19 31  1  0
 21 31  1  0
 21 32  1  0
 23 32  1  0
 22 33  1  0
 25 33  1  0
 18 34  1  0
 24 34  1  0
 20 35  1  0
 22 36  1  0
 35 36  1  0
 26 37  1  0
 38 24  1  1
 23 39  1  0
 37 40  1  0
 38 40  1  0
 27 42  1  0
 28 42  1  0
 30 43  1  0
 41 43  1  0
 41 44  1  0
 40 45  1  1
 44 46  1  0
 25 47  1  0
 26 47  1  0
 41 48  1  1
 31 49  1  1
 32 50  1  1
 33 51  1  1
 35 52  1  1
 36 53  1  1
 37 54  1  1
 39 55  2  0
 42 56  1  1
 43 57  1  1
 44 58  1  1
 45 59  2  0
 45 60  1  0
 47 61  1  1
 29 62  1  0
 39 62  1  0
 30 63  1  0
 46 63  1  0
 34 64  1  1
 46 64  1  1
 38 65  1  0
 47 65  1  0
M  END
> <Source_Id>
D00203

> <Synonyms>
Amphotericin B (JP15/USP/INN)
 AMPH-B
 Ambisome (TN)
 Amphotec (TN)
 Fungizone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amphotericin B (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1O[C@H](O[C@H]2C[C@H]3O[C@](O)(C[C@H](O)C[C@H](O)[C@@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@@H](C)[C@@H](O)[C@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\2)C[C@@H](O)[C@@H]3C(=O)O)[C@H](O)[C@H](N)[C@H
]1O

> <MMDid>
30355

> <Molecular_Formula>
C47H73NO17

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.487854

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
M  END
> <Source_Id>
D00204

> <Synonyms>
Anhydrous ampicillin (JP15)
 Ampicillin (USP/INN)
 Omnipen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anhydrous ampicillin (JP15)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
30356

> <Molecular_Formula>
C16H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.109628

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 12 10  1  1
 13 14  1  1
  9 15  1  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 12 17  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 21  1  1  1
  7 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 14 24  1  1
  8 25  1  0
 15 26  2  0
 16 27  1  0
 17 28  1  1
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  END
> <Source_Id>
D00205

> <Synonyms>
Oxytetracycline (JAN/USP/INN)
 Oxytetracycline dihydrate
 OTC
 Terramycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxytetracycline (JAN/USP/INN)

> <Canonical_Smiles>
O.O.CN(C)[C@@H]1[C@H]2[C@H](O)[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
30357

> <Molecular_Formula>
C22H28N2O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.169313

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  6  1  1  1
  7  4  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  1
 10 12  1  0
  5 13  2  0
  2 14  1  0
  5 14  1  0
  7 15  1  0
 10 15  1  0
 11 15  1  0
  6 16  1  0
 11 17  2  0
 12 18  2  0
 12 19  1  0
  3 20  1  0
  8 20  1  0
M  END
> <Source_Id>
D00206

> <Synonyms>
Imipenem hydrate (JP15)
 Imipenem (USP)
 IPM

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imipenem hydrate (JP15)

> <Canonical_Smiles>
O.C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N

> <MMDid>
30358

> <Molecular_Formula>
C12H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.104543

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  4  1  1
  7  3  1  1
  6  8  1  0
  5  9  2  0
  8 10  2  0
  5 11  1  0
 10 11  1  0
  8 12  1  0
  9 12  1  0
  7 13  1  0
  6 15  1  0
 13 15  1  0
  9 16  1  0
 14 17  2  0
  7 18  1  0
 13 18  1  1
  3 19  1  0
 10 19  1  0
 15 19  1  0
 11 20  2  0
 12 21  2  0
 14 22  1  0
  2 23  1  0
 15 23  1  1
  4 24  1  0
 14 24  1  0
M  END
> <Source_Id>
D00208

> <Synonyms>
Mitomycin C (JP15)
 Mitomycin (USP/INN)
 MMC
 Mitomycin (TN)
 Muamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitomycin C (JP15)

> <Canonical_Smiles>
CO[C@]12[C@@H]3N[C@@H]3CN1C4=C([C@@H]2COC(=N)O)C(=O)C(=C(C)C4=O)N

> <MMDid>
30359

> <Molecular_Formula>
C15H18N4O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.127721

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  1  1  1
  5  8  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  6 12  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
 13 16  1  0
  8 17  1  0
 12 17  1  0
 16 17  1  0
 14 18  1  0
  9 19  2  0
 16 20  2  0
  2 21  1  0
 10 21  1  0
  3 22  1  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 15 24  1  0
 17 24  1  1
M  END
> <Source_Id>
D00209

> <Synonyms>
Griseofulvin (JP15/USP/INN)
 Gris-peg (TN)
 Grisactin V (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Griseofulvin (JP15/USP/INN)

> <Canonical_Smiles>
COC1CC(=O)C[C@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O

> <MMDid>
30360

> <Molecular_Formula>
C17H19ClO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.08701771

$$$$

  SciTegic01210910592D

 59 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  2  0
 11 13  1  0
 15 17  1  0
 16 18  1  0
 14 19  2  0
 21  1  1  1
 12 21  1  0
  2 22  1  0
 13 22  2  0
 23  3  1  1
 24  4  1  1
 25  5  1  1
  6 26  1  0
  7 27  1  0
 20 28  1  0
 14 29  1  0
 23 29  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 21 34  1  0
 24 34  1  0
 24 35  1  0
 25 35  1  0
 26 36  2  0
 31 36  1  0
 28 37  2  0
 30 37  1  0
 31 38  1  0
 33 38  2  0
 23 39  1  0
 25 39  1  0
 26 40  1  0
 32 40  2  0
 32 41  1  0
 22 42  1  0
 43  8  1  1
 41 43  1  0
 20 44  2  0
 33 45  1  0
 42 45  2  0
  9 46  1  0
 15 46  1  0
 16 46  1  0
 17 47  1  0
 18 47  1  0
 44 47  1  0
 27 48  2  0
 34 49  1  1
 35 50  1  1
 36 51  1  0
 37 52  1  0
 38 53  1  0
 41 54  2  0
 42 55  1  0
 10 56  1  0
 29 56  1  1
 19 57  1  0
 43 57  1  0
 27 58  1  0
 39 58  1  1
 40 59  1  0
 43 59  1  0
M  END
> <Source_Id>
D00211

> <Synonyms>
Rifampicin (JP15/INN)
 Rifampin (USP)
 Rifadin (TN)
 Rimactane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifampicin (JP15/INN)

> <Canonical_Smiles>
CO[C@@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)\C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=O

> <MMDid>
30361

> <Molecular_Formula>
C43H58N4O12

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.405126

$$$$

  SciTegic01210910592D

101110  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  1 23  1  0
  2 23  1  0
 12 23  1  0
 24  3  1  1
  6 25  1  0
 13 25  2  0
  7 26  1  0
 14 26  2  0
  8 27  1  0
 15 27  2  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
 13 30  1  0
 18 31  1  0
 14 32  1  0
 15 33  1  0
 34 12  1  1
 35 20  1  1
  9 36  1  0
 30 36  2  0
 19 37  2  0
 10 38  1  0
 32 38  2  0
 11 39  1  0
 33 39  2  0
 16 40  1  0
 17 41  2  0
 42 22  1  1
 20 43  1  0
 21 44  1  0
 30 45  1  0
 31 45  2  0
 37 45  1  0
 25 46  1  0
 28 47  1  0
 31 48  1  0
 26 51  1  0
 49 51  1  0
 27 52  1  0
 50 52  1  0
 42 53  1  0
 53 54  1  0
 40 55  2  0
 41 55  1  0
 54 56  1  0
 24 57  1  0
 34 58  1  0
 35 59  1  0
 46 60  1  0
 47 61  1  0
 49 62  1  0
 50 63  1  0
 48 64  1  1
 56 65  1  0
 66  4  1  1
 21 66  1  0
 57 66  1  0
 32 67  1  0
 33 68  1  0
 43 69  2  0
 66 70  1  0
  5 71  1  0
 34 71  1  0
 35 72  1  0
 62 72  2  0
 47 73  1  1
 59 73  2  0
 46 74  1  1
 61 74  2  0
 48 75  1  0
 63 75  2  0
 49 76  1  0
 58 76  2  0
 50 77  1  1
 60 77  2  0
 22 78  1  0
 29 79  1  0
 36 80  1  0
 37 81  1  0
 43 82  1  0
 51 83  1  1
 52 84  1  1
 53 85  1  1
 54 86  1  1
 57 87  1  1
 58 88  1  0
 59 89  1  0
 60 90  1  0
 61 91  1  0
 62 92  1  0
 63 93  1  0
 64 94  2  0
 64 95  1  0
 24 96  1  0
 44 96  1  0
 38 97  1  0
 40 97  1  0
 39 98  1  0
 41 98  1  0
 42 99  1  0
 65 99  1  0
 44100  1  1
 56100  1  1
 55101  1  0
 65101  1  1
M  END
> <Source_Id>
D00212

> <Synonyms>
Vancomycin (USP)
 Vancocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vancomycin (USP)

> <Canonical_Smiles>
CN[C@@H](CC(C)C)C(=NC1[C@@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@H](O)[C@H]6N=C(O)[C@@H](N=C(O)[C@H]4N=C(O)[C@@H](CC(=N)O)N=C1O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](N=C6O)C(=O)O)c3O[C@H]9O[C@@H](CO)[C@H](O)[
C@@H](O)[C@@H]9O[C@@H]%10C[C@](C)(N)[C@@H](O)[C@@H](C)O%10)c(Cl)c2)O

> <MMDid>
30362

> <Molecular_Formula>
C66H75Cl2N9O24

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1447.43020642

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
  1 17  1  0
  2 17  1  0
  9 17  2  0
 18  3  1  1
  4 19  1  0
 10 20  1  0
 21 11  1  1
 18 21  1  0
 22 15  1  1
 12 23  1  0
 18 23  1  0
 15 24  1  0
 16 25  1  0
 20 26  2  0
 22 26  1  0
 25 26  1  0
 27 24  1  1
 20 28  1  0
 29  5  1  1
 13 29  1  0
 21 29  1  0
 27 29  1  0
 30  6  1  1
 14 30  1  0
 27 30  1  0
 31  7  1  1
 16 31  1  0
 22 31  1  0
 30 31  1  0
 19 32  2  0
 23 33  1  1
 24 34  1  1
 28 35  2  0
 28 36  1  0
 19 37  1  0
 25 37  1  1
M  CHG  2  36  -1  38   1
M  END
> <Source_Id>
D00213

> <Synonyms>
Sodium fusidate (JP15)
 Fusidate sodium (USAN)
 Fucidin leo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium fusidate (JP15)

> <Canonical_Smiles>
[Na+].C[C@H]1[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@@H]4\C(=C(/CCC=C(C)C)\C(=O)[O-])\[C@@H](C[C@]34C)OC(=O)C

> <MMDid>
30363

> <Molecular_Formula>
C31H47NaO6

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.327035

$$$$

  SciTegic01210910592D

 90 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 17 19  1  0
 18 20  1  0
 21 22  2  0
 17 23  1  0
 18 24  1  0
  1 27  1  0
  2 27  1  0
  3 28  1  0
  4 28  1  0
  5 29  1  0
  6 29  1  0
  7 30  1  0
  8 30  1  0
  9 31  1  0
 21 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 22 35  1  0
 19 36  1  0
 20 37  1  0
 25 38  1  0
 26 39  1  0
 40 41  2  0
 27 42  1  0
 28 43  1  0
 33 44  1  0
 34 45  1  0
 35 46  2  0
 40 47  1  0
 29 48  1  0
 30 49  1  0
 32 50  1  0
 41 50  1  0
 31 51  2  0
 46 51  1  0
 32 52  2  0
 47 52  1  0
 35 53  1  0
 40 54  1  0
 44 55  1  0
 45 56  1  0
 36 57  1  0
 37 58  1  0
 42 59  1  0
 43 60  1  0
 48 61  1  0
 49 62  1  0
 41 63  1  0
 46 64  1  0
 47 64  2  0
 42 65  1  0
 55 65  2  0
 43 66  1  0
 56 66  2  0
 44 67  1  0
 53 67  2  0
 45 68  1  0
 54 68  2  0
 13 69  1  0
 25 69  1  0
 57 69  1  0
 14 70  1  0
 26 70  1  0
 58 70  1  0
 15 71  1  0
 38 71  1  0
 48 71  1  0
 16 72  1  0
 39 72  1  0
 49 72  1  0
 23 73  1  0
 36 73  1  0
 59 73  1  0
 24 74  1  0
 37 74  1  0
 60 74  1  0
 38 75  2  0
 39 76  2  0
 50 77  2  0
 53 78  1  0
 54 79  1  0
 55 80  1  0
 56 81  1  0
 57 82  2  0
 58 83  2  0
 59 84  2  0
 60 85  2  0
 61 86  2  0
 62 87  2  0
 33 88  1  0
 61 88  1  0
 34 89  1  0
 62 89  1  0
 51 90  1  0
 52 90  1  0
M  END
> <Source_Id>
D00214

> <Synonyms>
Actinomycin D (JP15)
 Dactinomycin (USP)
 Cosmegen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Actinomycin D (JP15)

> <Canonical_Smiles>
CC(C)C1N=C(O)C(N=C(O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(N=C5O)C(C)C)O)c4N=C23)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O

> <MMDid>
30364

> <Molecular_Formula>
C62H86N12O16

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
12

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1254.628478

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  1  1  1
  2  7  2  0
  3  7  1  0
  2  8  1  0
  9  4  1  1
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 16 18  1  0
 14 19  1  0
 17 20  1  0
  9 21  1  0
 16 21  1  0
 10 22  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
  8 26  1  1
 11 26  1  1
  3 27  1  0
  4 28  1  0
  5 29  1  0
 12 30  1  1
 13 31  1  1
 14 32  1  1
 15 33  1  1
 16 34  1  1
 17 35  1  1
 18 36  1  1
 19 37  1  1
 20 38  1  1
 23 39  1  1
  6 40  1  0
 24 40  1  0
  9 41  1  0
 23 41  1  0
 10 42  1  0
 25 42  1  0
 22 43  1  1
 24 43  1  1
 21 44  1  1
 25 44  1  1
M  END
> <Source_Id>
D00216

> <Synonyms>
Acarbose (JAN/USAN/INN)
 Precose (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acarbose (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1N[C@@H]4C=C(CO)[C@@H](O)[C@@H](O)[C@@H]4O

> <MMDid>
30365

> <Molecular_Formula>
C25H43NO18

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.248019

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
M  END
> <Source_Id>
D00217

> <Synonyms>
Acetaminophen (JP15/USP)
 Paracetamol (INN)
 Tylenol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetaminophen (JP15/USP)

> <Canonical_Smiles>
CC(=Nc1ccc(O)cc1)O

> <MMDid>
30366

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  6  2  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  2  9  1  0
  3 12  1  0
  4 12  1  0
  4 13  1  0
  5 13  1  0
 10 13  2  0
 11 13  2  0
M  END
> <Source_Id>
D00218

> <Synonyms>
Acetazolamide (JP15/USP/INN)
 Diamox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetazolamide (JP15/USP/INN)

> <Canonical_Smiles>
CC(=Nc1nnc(s1)S(=O)(=O)N)O

> <MMDid>
30367

> <Molecular_Formula>
C4H6N4O3S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.988133

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  7 12  2  0
  8 12  1  0
 11 12  1  0
  5 13  1  0
  6 13  1  0
  9 14  2  0
 10 14  1  0
 13 16  1  0
 15 16  2  0
 15 17  1  0
 11 18  2  0
 15 19  1  0
 14 22  1  0
 17 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D00219

> <Synonyms>
Acetohexamide (JP15/USP/INN)
 Dymelor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetohexamide (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=NC2CCCCC2)O

> <MMDid>
30368

> <Molecular_Formula>
C15H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.114379

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
M  END
> <Source_Id>
D00220

> <Synonyms>
Acetohydroxamic acid (USP/INN)
 Lithostat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetohydroxamic acid (USP/INN)

> <Canonical_Smiles>
CC(=NO)O

> <MMDid>
30369

> <Molecular_Formula>
C2H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.032029

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
M  END
> <Source_Id>
D00221

> <Synonyms>
Acetylcysteine (JAN/USP/INN)
 Mucomyst (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylcysteine (JAN/USP/INN)

> <Canonical_Smiles>
CC(=NC(CS)C(=O)O)O

> <MMDid>
30370

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  3 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  1  0
  7 12  2  0
  8 12  1  0
  3 13  1  0
  4 13  1  0
  6 13  1  0
  1 14  1  0
  7 15  1  0
  2 16  1  0
  4 16  1  0
M  END
> <Source_Id>
D00222

> <Synonyms>
Aciclovir (JAN/INN)
 Acyclovir (USP)
 Zovirax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aciclovir (JAN/INN)

> <Canonical_Smiles>
OCCOCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
30371

> <Molecular_Formula>
C8H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.08619

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  9  2  1  1
 10  6  1  1
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
 11 17  1  1
 15 18  1  0
 12 19  1  1
 17 19  2  0
  3 20  1  0
  8 20  1  0
 11 20  1  0
  9 21  1  0
 13 22  1  1
 14 23  1  1
 15 24  1  1
 17 25  1  0
 16 26  1  1
 18 26  1  0
  4 27  1  0
 18 27  1  1
M  END
> <Source_Id>
D00223

> <Synonyms>
Lincomycin (USAN/INN)
 LCM

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lincomycin (USAN/INN)

> <Canonical_Smiles>
CCC[C@H]1C[C@@H](N(C)C1)C(=N[C@@H]([C@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
30372

> <Molecular_Formula>
C18H34N2O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.213759

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  6  1  0
  2  7  1  0
  5  7  1  0
  1  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  2  0
M  END
> <Source_Id>
D00224

> <Synonyms>
Allopurinol (JP15/USP/INN)
 Zyloprim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Allopurinol (JP15/USP/INN)

> <Canonical_Smiles>
O=C1NC=Nc2c[nH]nc12

> <MMDid>
30373

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910592D

 15 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  7  1  0
  8 11  1  0
  9 11  1  0
 10 11  2  0
  5 12  1  0
 11 12  1  0
M  END
> <Source_Id>
D00226

> <Synonyms>
Amifostine (USP)
 Amifostine hydrate
 Ethyol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amifostine (USP)

> <Canonical_Smiles>
O.O.O.NCCCNCCSP(=O)(O)O

> <MMDid>
30374

> <Molecular_Formula>
C5H21N2O6PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.085796

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 17 18  2  0
 17 19  1  0
 16 21  2  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
 14 23  1  0
 18 23  1  0
 20 23  1  0
 15 24  1  0
 19 24  1  0
 20 24  1  0
 19 25  2  0
 20 26  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Source_Id>
D00227

> <Synonyms>
Aminophylline (USP/INN)
 Somophyllin (TN)
 Theophylline ethylenediamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminophylline (USP/INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O.CN3C(=O)N(C)c4[nH]cnc4C3=O.NCCN

> <MMDid>
30375

> <Molecular_Formula>
C16H24N10O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
10

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1982

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  5 12  1  0
 11 12  2  0
 11 13  1  0
  3 14  2  0
  6 15  1  0
 13 15  2  0
  4 16  2  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
  7 19  1  0
  8 19  1  0
 14 20  1  0
 17 20  2  0
  9 21  1  0
 10 21  1  0
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00228
DB00543

> <Synonyms>
Amoxapine (JP15/USP/INN)
 Asendin (TN)
Amoxapine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Amoxapine (JP15/USP/INN)

> <Canonical_Smiles>
Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1

> <MMDid>
30376

> <Molecular_Formula>
C17H16ClN3O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.09818971

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
M  END
> <Source_Id>
D00229

> <Synonyms>
Amoxicillin hydrate (JP15)
 Amoxicillin (USP)
 Amoxicilline (INN)
 Amoxicillin trihydrate
 Amoxil (TN)
 Dispermox (TN)
 Pasetocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amoxicillin hydrate (JP15)

> <Canonical_Smiles>
O.O.O.CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
30377

> <Molecular_Formula>
C16H25N3O8S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.136238

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
 26 27  1  0
 26 29  2  0
 28 30  1  0
 31 28  1  1
 29 32  1  0
 32 33  1  0
 30 34  1  0
 31 34  1  0
 32 34  1  0
 27 35  1  0
 30 36  2  0
 33 37  2  0
 33 38  1  0
 29 39  1  0
 31 39  1  0
M  CHG  2  20  -1  40   1
M  END
> <Source_Id>
D00230

> <Synonyms>
Amoxicillin - potassium clavulanate combination
 Clavamox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amoxicillin - potassium clavulanate combination

> <Canonical_Smiles>
[K+].CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc([O-])cc3)C(=O)N2[C@@H]1C(=O)O.OC\C=C\4/O[C@H]5CC(=O)N5C4C(=O)O

> <MMDid>
30378

> <Molecular_Formula>
C24H27KN4O10S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.1084989

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
  6 13  2  0
 10 13  1  0
 10 14  1  0
M  END
> <Source_Id>
D00231

> <Synonyms>
Amrinone (JAN/INN)
 Inamrinone (USP)
 Amcoral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amrinone (JAN/INN)

> <Canonical_Smiles>
Nc1cc(cnc1O)c2ccncc2

> <MMDid>
30379

> <Molecular_Formula>
C10H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.074562

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  0
  7  9  1  0
  5 10  2  0
  6 11  2  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  2  0
M  END
> <Source_Id>
D00233

> <Synonyms>
Anthralin (USP)
 Dithranol (INN)
 Anthraderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anthralin (USP)

> <Canonical_Smiles>
Oc1cccc2Cc3cccc(O)c3C(=O)c12

> <MMDid>
30380

> <Molecular_Formula>
C14H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.062995

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
  8 21  2  0
  9 21  1  0
 14 21  1  0
  6 22  2  0
  7 22  1  0
 20 22  1  0
 10 23  2  0
 11 23  1  0
 15 24  1  0
 16 24  1  0
 12 25  2  0
 13 25  1  0
  4 26  2  0
  5 27  2  0
 26 27  1  0
 23 29  1  0
 24 30  1  0
 28 30  2  0
 26 31  1  0
 28 31  1  0
 17 32  1  0
 18 32  1  0
 19 32  1  0
 20 33  1  0
 27 33  1  0
 28 33  1  0
  1 34  1  0
 25 34  1  0
M  END
> <Source_Id>
D00234

> <Synonyms>
Astemizole (JAN/USP/INN)
 Hismanal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Astemizole (JAN/USP/INN)

> <Canonical_Smiles>
COc1ccc(CCN2CCC(CC2)N=C3Nc4ccccc4N3Cc5ccc(F)cc5)cc1

> <MMDid>
30381

> <Molecular_Formula>
C28H31FN4O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.2481892

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1 10  1  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
 14 15  2  0
  8 16  1  0
 10 16  1  0
 12 17  1  0
 14 18  1  0
  9 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D00235

> <Synonyms>
Atenolol (JP15/USP/INN)
 Tenormin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atenolol (JP15/USP/INN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(CC(=N)O)cc1

> <MMDid>
30382

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  5 13  1  0
  6 13  1  0
  9 14  2  0
 10 14  1  0
 13 14  1  1
  7 15  1  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 15 19  1  1
 17 20  1  0
 19 20  1  0
 18 21  1  0
 19 22  2  0
 21 22  1  0
 16 23  1  0
 20 24  2  0
 21 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D00236

> <Synonyms>
Atovaquone (USP/INN)
 Mepron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atovaquone (USP/INN)

> <Canonical_Smiles>
OC1=C([C@@H]2CC[C@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O

> <MMDid>
30383

> <Molecular_Formula>
C22H19ClO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.10227271

$$$$

  SciTegic01210910592D

 32 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Au  0  3
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
  5 19  1  0
  6 19  1  0
  7 20  1  0
 11 20  1  1
  8 21  1  0
 12 21  1  1
  9 22  1  0
 13 22  1  1
 10 23  1  0
 14 23  1  0
 14 24  1  1
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 31  1  0
 30 31  1  0
M  CHG  2  24  -1  32   1
M  END
> <Source_Id>
D00237

> <Synonyms>
Auranofin (JAN/USAN/INN)
 Ridaura (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Auranofin (JAN/USAN/INN)

> <Canonical_Smiles>
[Au+].CCP(CC)CC.CC(=O)OC[C@@H]1O[C@H]([S-])[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

> <MMDid>
30384

> <Molecular_Formula>
C20H34AuO9PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.13267

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  8  1  0
  7  9  2  0
  2 10  2  0
  5 10  1  0
  2 11  1  0
  6 11  1  0
  3 12  2  0
  6 12  1  0
  3 13  1  0
  8 13  2  0
  4 14  2  0
  7 14  1  0
  1 15  1  0
  4 15  1  0
  9 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  2  0
  8 19  1  0
  9 19  1  0
M  END
> <Source_Id>
D00238

> <Synonyms>
Azathioprine (JP15/USP/INN)
 Azasan (TN)
 Imuran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azathioprine (JP15/USP/INN)

> <Canonical_Smiles>
Cn1cnc(c1Sc2ncnc3[nH]cnc23)N(=O)=O

> <MMDid>
30385

> <Molecular_Formula>
C9H7N7O2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.038194

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  1  1  1
  4  6  2  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
 12 14  2  0
  6 15  1  0
 12 15  1  0
  7 16  1  1
  9 16  2  0
  8 17  2  0
  5 18  1  0
 10 18  1  0
  9 19  1  0
 10 20  2  0
 11 21  2  0
 11 22  1  0
 13 26  1  0
 17 26  1  0
  4 27  1  0
 12 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
M  END
> <Source_Id>
D00240

> <Synonyms>
Aztreonam (JP15/USP/INN)
 AZT
 Azactam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aztreonam (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1[C@@H](N=C(O)\C(=N/OC(C)(C)C(=O)O)\C2=CSC(=N)N2)C(=O)N1S(=O)(=O)O

> <MMDid>
30386

> <Molecular_Formula>
C13H17N5O8S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.051857

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  8  1  0
  6  8  1  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
  6 12  1  0
 10 13  2  0
 10 14  1  0
M  END
> <Source_Id>
D00241
DB00181

> <Synonyms>
Baclofen (JP15/USP/INN)
 Kemstro (TN)
 Lioresal (TN)
Baclofen

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Baclofen (JP15/USP/INN)

> <Canonical_Smiles>
NCC(CC(=O)O)c1ccc(Cl)cc1

> <MMDid>
30387

> <Molecular_Formula>
C10H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.05565671

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
  5 28  2  0
  6 28  1  0
  7 29  2  0
  8 29  1  0
 28 30  1  0
  9 31  1  0
 29 31  1  0
 30 32  2  0
  2 33  1  0
 10 33  1  0
 11 34  1  0
 12 34  1  0
 13 35  1  0
 14 35  1  0
 15 36  1  0
 16 36  1  0
 17 37  1  0
 18 37  1  0
 19 38  1  0
 20 38  1  0
 21 39  1  0
 22 39  1  0
 23 40  1  0
 24 40  1  0
 25 41  1  0
 26 41  1  0
 27 42  1  0
 30 42  1  0
M  END
> <Source_Id>
D00242
DB00868

> <Synonyms>
Benzonatate (USP/INN)
 Tessalon perles (TN)
Benzonatate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Benzonatate (USP/INN)

> <Canonical_Smiles>
CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC

> <MMDid>
30388

> <Molecular_Formula>
C30H53NO11

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
603.361864

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  9  1  0
  3 14  1  0
  8 15  1  0
 10 15  2  0
 11 16  2  0
 15 16  1  0
 13 17  1  0
 12 18  1  0
 16 18  1  0
 12 19  1  0
 17 19  1  0
 10 20  1  0
 11 21  1  0
 20 21  2  0
 17 22  1  0
  6 23  1  0
  7 23  1  0
 22 23  1  0
  9 24  1  0
 13 24  1  0
 18 24  1  0
 14 25  2  0
 22 26  2  0
  4 27  1  0
 20 27  1  0
  5 28  1  0
 21 28  1  0
 14 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D00243
DB00767

> <Synonyms>
Benzquinamide (USAN)
Benzquinamide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Benzquinamide (USAN)

> <Canonical_Smiles>
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(=O)C

> <MMDid>
30389

> <Molecular_Formula>
C22H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.231123

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 11 24  1  0
 14 25  2  0
 17 26  1  1
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D00244

> <Synonyms>
Betamethasone (JP15/USP/INN)
 Celestone (TN)
 Rinderon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
30390

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  4 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
  5 21  2  0
 17 22  1  0
 18 22  1  0
 21 22  1  0
 14 23  2  0
 21 23  1  0
 15 24  2  0
 16 25  2  0
 15 26  1  0
 19 26  1  0
 16 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D00245

> <Synonyms>
Bisacodyl (JP15/USP/INN)
 Dulcolax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisacodyl (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3

> <MMDid>
30391

> <Molecular_Formula>
C22H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.131409

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  6 14  1  0
 10 14  2  0
  8 15  1  0
 10 15  1  0
 16  7  1  1
 17 11  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
 20 11  1  1
  5 21  1  0
 22 16  1  1
 18 22  1  0
 23  2  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  3  1  1
 12 24  1  0
 17 24  1  0
 25 19  1  1
 20 25  1  0
 24 25  1  0
 13 26  1  0
 15 27  2  0
 18 28  1  1
 19 29  2  0
 20 30  1  0
 21 30  1  0
 21 31  1  0
 25 31  1  0
M  END
> <Source_Id>
D00246

> <Synonyms>
Budesonide (JAN/USAN/INN)
 Entocort EC (TN)
 Pulmicort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Budesonide (JAN/USAN/INN)

> <Canonical_Smiles>
CCCC1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
30392

> <Molecular_Formula>
C25H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.23554

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
 10 12  2  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 14 16  2  0
 15 16  1  0
 12 17  1  0
  9 19  1  0
 14 19  1  0
 17 20  2  0
 17 21  1  0
 13 24  1  0
 16 24  1  0
 15 25  1  0
 18 25  1  0
 22 25  2  0
 23 25  2  0
M  END
> <Source_Id>
D00247
DB00887

> <Synonyms>
Bumetanide (JP15/USP/INN)
 Bumex (TN)
Bumetanide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bumetanide (JP15/USP/INN)

> <Canonical_Smiles>
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O

> <MMDid>
30393

> <Molecular_Formula>
C17H20N2O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.109294

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5 11  1  0
  6 12  1  0
  1 13  1  0
  7 13  2  0
  8 13  2  0
 11 13  1  0
  2 14  1  0
  9 14  2  0
 10 14  2  0
 12 14  1  0
M  END
> <Source_Id>
D00248
DB01008

> <Synonyms>
Busulfan (JP15/USP/INN)
 Myleran (TN)
Busulfan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Busulfan (JP15/USP/INN)

> <Canonical_Smiles>
CS(=O)(=O)OCCCCOS(=O)(=O)C

> <MMDid>
30394

> <Molecular_Formula>
C6H14O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.023182

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
 10 11  2  0
  1 14  1  0
  2 14  1  0
  8 14  1  0
 10 15  1  0
 12 15  2  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 16 17  2  0
  9 18  1  0
 13 19  1  0
 18 19  2  0
 16 20  1  0
 18 21  1  0
  3 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D00250

> <Synonyms>
Capsaicin (JAN/USP)
 Zostrix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capsaicin (JAN/USP)

> <Canonical_Smiles>
COc1cc(CN=C(O)CCCC\C=C\C(C)C)ccc1O

> <MMDid>
30395

> <Molecular_Formula>
C18H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.199094

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  6  1  1  1
  5  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  1
  4 10  1  0
  7 10  1  0
  8 10  1  0
  8 11  2  0
  9 12  2  0
  9 13  1  0
  5 14  1  0
M  END
> <Source_Id>
D00251

> <Synonyms>
Captopril (JP15/USP/INN)
 Apopril (TN)
 Capoten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Captopril (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O

> <MMDid>
30396

> <Molecular_Formula>
C9H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.077265

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
 15 16  2  0
 13 17  1  0
 14 17  1  0
 15 17  1  0
 15 18  1  0
M  END
> <Source_Id>
D00252

> <Synonyms>
Carbamazepine (JP15/USP/INN)
 Equetro (TN)
 Tegretol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbamazepine (JP15/USP/INN)

> <Canonical_Smiles>
OC(=N)N1c2ccccc2C=Cc3ccccc13

> <MMDid>
30397

> <Molecular_Formula>
C15H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.094963

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
 10 12  1  0
 11 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 17 18  2  0
 17 21  1  0
 19 21  1  0
 20 21  2  0
 19 22  1  0
 18 23  1  0
 20 24  1  0
 23 24  2  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
M  END
> <Source_Id>
D00253

> <Synonyms>
Carbidopa hydrate - levodopa mixt
 Parcopa (TN)
 Sinemet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbidopa hydrate - levodopa mixt

> <Canonical_Smiles>
O.CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O.N[C@H](Cc2ccc(O)c(O)c2)C(=O)O

> <MMDid>
30398

> <Molecular_Formula>
C19H27N3O9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.174732

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  4 10  1  0
  5 10  1  0
  9 10  1  0
  5 11  1  0
  9 12  2  0
M  END
> <Source_Id>
D00254

> <Synonyms>
Carmustine (USAN/INN)
 Bicnu (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carmustine (USAN/INN)

> <Canonical_Smiles>
OC(=NCCCl)N(CCCl)N=O

> <MMDid>
30399

> <Molecular_Formula>
C5H9Cl2N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.00718242

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
  8 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
  6 24  1  0
 14 24  1  1
M  END
> <Source_Id>
D00256

> <Synonyms>
Cefaclor (JP15)
 Cefaclor anhydrous
 CCL
 Alenfral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefaclor (JP15)

> <Canonical_Smiles>
N[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)Cl)O)c3ccccc3

> <MMDid>
30400

> <Molecular_Formula>
C15H14ClN3O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.03935571

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
  7 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
  9 20  1  0
 13 21  1  0
 14 22  2  0
 16 23  2  0
 16 24  1  0
  6 25  1  0
 15 25  1  1
M  END
> <Source_Id>
D00257

> <Synonyms>
Cefadroxil (JP15)
 CDX
 Sumacef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefadroxil (JP15)

> <Canonical_Smiles>
CC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
30401

> <Molecular_Formula>
C16H17N3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.088893

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  2  6  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  7  9  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  7 18  1  0
 16 18  1  0
 10 19  1  1
 12 19  2  0
  9 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
  8 22  2  0
  8 23  1  0
 12 24  1  0
 13 25  2  0
 15 26  2  0
 15 27  1  0
  3 28  1  0
 20 28  1  0
  4 29  1  0
 14 29  1  1
  5 30  1  0
 16 30  1  0
M  END
> <Source_Id>
D00258

> <Synonyms>
Cefixime (JP15/USP/INN)
 CFIX
 Suprax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefixime (JP15/USP/INN)

> <Canonical_Smiles>
OC(=O)CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C=C)O)\C3=CSC(=N)N3

> <MMDid>
30402

> <Molecular_Formula>
C16H15N5O7S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.041292

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3 10  2  0
  5 10  1  0
  4 11  2  0
  6 11  1  0
 10 11  1  0
  8 12  1  0
  9 12  1  0
  5 13  1  0
  7 14  1  0
 12 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
  6 21  1  0
 13 22  2  0
 15 22  1  1
 20 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 20 26  1  0
 25 26  1  0
 16 27  1  0
 17 27  1  0
 18 27  1  0
 13 28  1  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 19 32  2  0
 19 33  1  0
  8 34  1  0
 18 34  1  1
  9 35  1  0
 20 35  1  0
M  END
> <Source_Id>
D00259

> <Synonyms>
Ceforanide (USP/INN)
 Precef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceforanide (USP/INN)

> <Canonical_Smiles>
NCc1ccccc1CC(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O)O

> <MMDid>
30403

> <Molecular_Formula>
C20H21N7O6S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.099475

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  5  1  0
  5  7  2  0
  6  8  1  0
  6 10  1  0
  7 11  1  0
  6 12  2  0
  9 13  1  0
 14 17  1  0
 15 17  1  0
  8 18  2  0
  9 19  2  0
 17 19  1  1
 16 20  2  0
 20 21  1  0
 21 22  2  0
  1 23  1  0
 16 23  1  0
 22 23  1  0
  7 24  1  0
 14 24  1  0
 15 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  2  0
 10 28  1  0
 11 29  2  0
 11 30  1  0
 14 31  2  0
  2 32  1  0
 17 32  1  0
  3 33  1  0
 15 33  1  1
  4 34  1  0
 16 34  1  0
 12 35  1  0
 13 35  1  0
 12 36  1  0
 13 36  1  0
M  END
> <Source_Id>
D00260

> <Synonyms>
Cefotetan (JP15/USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotetan (JP15/USP/INN)

> <Canonical_Smiles>
CO[C@]1(N=C(O)C2SC(=C(C(=N)O)C(=O)O)S2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
30404

> <Molecular_Formula>
C17H17N7O8S4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.002147

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  3 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  9 12  1  0
 10 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  1
 13 20  1  1
 15 20  2  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
 11 22  1  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  8 27  1  0
 17 27  1  1
M  END
> <Source_Id>
D00261

> <Synonyms>
Cefprozil (USP)
 Cefprozil monohydrate
 CFPZ
 Cefzil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefprozil (USP)

> <Canonical_Smiles>
O.C\C=C\C1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
30405

> <Molecular_Formula>
C18H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.115108

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  5  7  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
 10 18  1  1
 12 18  2  0
  9 19  2  0
 11 20  1  0
 13 20  1  0
 14 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 16 25  1  0
  1 26  1  0
 19 26  1  0
  4 27  1  0
  8 27  1  0
  5 28  1  0
 16 28  1  0
  6 29  1  0
 14 29  1  1
M  END
> <Source_Id>
D00262

> <Synonyms>
Cefuroxime (USAN/INN)
 Cefuroxime (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefuroxime (USAN/INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=N)O)O)\c3occc3

> <MMDid>
30406

> <Molecular_Formula>
C16H16N4O8S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.068887

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  1  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  7 24  1  0
 15 24  1  1
M  END
> <Source_Id>
D00263

> <Synonyms>
Cefalexin (JP15)
 CEX
 Keflex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefalexin (JP15)

> <Canonical_Smiles>
CC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
30407

> <Molecular_Formula>
C16H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.093978

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  8  1  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  9 10  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  7 24  1  0
 15 24  1  1
M  END
> <Source_Id>
D00264

> <Synonyms>
Cefradine (JAN/INN)
 Cephradine (USP)
 CED
 Anspor (TN)
 Velosef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefradine (JAN/INN)

> <Canonical_Smiles>
CC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O

> <MMDid>
30408

> <Molecular_Formula>
C16H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.109628

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
  2 12  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 17  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
M  END
> <Source_Id>
D00266
DB00291

> <Synonyms>
Chlorambucil (USP/INN)
 Leukeran (TN)
Chlorambucil

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Chlorambucil (USP/INN)

> <Canonical_Smiles>
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

> <MMDid>
30409

> <Molecular_Formula>
C14H19Cl2NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.07928442

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 12 17  1  0
  1 18  1  0
 15 18  2  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 16 20  2  0
 20 21  2  0
M  END
> <Source_Id>
D00267

> <Synonyms>
Chlordiazepoxide (JP15/USP/INN)
 Libritabs (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlordiazepoxide (JP15/USP/INN)

> <Canonical_Smiles>
CN=C1CN(=O)=C(c2ccccc2)c3cc(Cl)ccc3N1

> <MMDid>
30410

> <Molecular_Formula>
C16H14ClN3O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.08253971

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
 10 13  1  0
 11 13  1  0
 10 14  2  0
  7 17  1  0
 11 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D00268
DB01178

> <Synonyms>
Chlormezanone (JAN/INN)
 Trancopal (TN)
Chlormezanone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Chlormezanone (JAN/INN)

> <Canonical_Smiles>
CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O

> <MMDid>
30411

> <Molecular_Formula>
C11H12ClNO3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.02264271

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
  4 16  2  0
  5 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 22 23  2  0
 23 24  1  0
  1 25  1  0
 19 25  1  0
  2 26  1  0
 20 26  1  0
  3 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D00269
DB00269

> <Synonyms>
Chlorotrianisene (INN)
 TACE (TN)
Chlorotrianisene

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Chlorotrianisene (INN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl

> <MMDid>
30412

> <Molecular_Formula>
C23H21ClO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.11792271

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 11  1  0
  7 12  1  0
 10 12  2  0
 10 13  1  0
 10 14  1  0
  9 17  1  0
 13 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D00271

> <Synonyms>
Chlorpropamide (JP15/USP/INN)
 Diabinese (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorpropamide (JP15/USP/INN)

> <Canonical_Smiles>
CCCN=C(O)NS(=O)(=O)c1ccc(Cl)cc1

> <MMDid>
30413

> <Molecular_Formula>
C10H13ClN2O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.03354171

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  4 10  2  0
  9 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
 11 15  1  0
 13 17  2  0
 14 17  1  0
 13 18  1  0
 14 19  1  0
 12 22  1  0
 16 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D00272

> <Synonyms>
Chlortalidone (JAN/INN)
 Chlorthalidone (USP)
 Hygroton (TN)
 Thalitone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlortalidone (JAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc(ccc1Cl)C2(O)N=C(O)c3ccccc23

> <MMDid>
30414

> <Molecular_Formula>
C14H11ClN2O4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.01280671

$$$$

  SciTegic01210910592D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  6  1  0
  4  6  1  0
  1  7  1  0
  7  9  2  0
  7 10  1  0
  8 10  2  0
  2 11  1  0
  3 11  1  0
  8 11  1  0
  4 12  1  0
  8 13  1  0
  5 17  1  0
  6 17  1  0
  5 18  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
M  END
> <Source_Id>
D00273

> <Synonyms>
Cidofovir (USAN/INN)
 Cidofovir dihydrate
 Vistide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cidofovir (USAN/INN)

> <Canonical_Smiles>
O.O.OCC(CN1C=CC(=N)N=C1O)OCP(=O)(O)O

> <MMDid>
30415

> <Molecular_Formula>
C8H18N3O8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.083154

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  3  9  1  0
  8 10  1  0
  3 11  1  0
  4 15  2  0
  5 15  1  0
  6 16  2  0
  7 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 18 19  1  0
  8 20  1  0
 13 21  1  0
 17 21  2  0
 14 22  1  0
 20 22  1  0
 17 23  1  0
 18 24  1  0
 15 25  1  0
 19 26  1  0
 20 27  1  0
 23 27  2  0
  9 28  1  0
 10 28  1  0
 14 28  1  0
 23 29  1  0
  1 30  1  0
 21 30  1  0
  2 31  1  0
 22 31  1  0
 11 32  1  0
 16 32  1  0
M  END
> <Source_Id>
D00274

> <Synonyms>
Cisapride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cisapride (USAN/INN)

> <Canonical_Smiles>
COC1CN(CCCOc2ccc(F)cc2)CCC1N=C(O)c3cc(Cl)c(N)cc3OC

> <MMDid>
30416

> <Molecular_Formula>
C23H29ClFN3O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.18306291

$$$$

  SciTegic01210910592D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Pt  0  0
M  CHG  2   1  -1   2  -1
M  END
> <Source_Id>
D00275

> <Synonyms>
Cisplatin (JP15/USP/INN)
 Platinol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cisplatin (JP15/USP/INN)

> <Canonical_Smiles>
N.N.[Cl-].[Cl-].[Pt+4]

> <MMDid>
30417

> <Molecular_Formula>
Cl2H6N2Pt

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
293.95183142

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 19  2  1  1
 17 19  1  0
 20  3  1  1
 16 20  1  0
 21  4  1  1
 22  5  1  1
 23  6  1  1
 24  7  1  1
 16 25  1  0
 26 15  1  1
 18 27  1  0
 19 28  1  0
 21 28  1  0
 25 29  1  0
 22 30  1  0
 23 30  1  0
 21 31  1  0
 24 32  1  0
 22 33  1  0
 23 34  1  0
 29 35  1  0
 36  8  1  1
 18 36  1  0
 32 36  1  0
 37  9  1  1
 17 37  1  0
 33 37  1  0
 38 10  1  1
 26 38  1  0
 31 38  1  0
 11 39  1  0
 12 39  1  0
 25 39  1  1
 28 40  2  0
 29 41  1  1
 31 42  1  1
 32 43  1  1
 34 44  2  0
 38 45  1  0
 13 46  1  0
 36 46  1  0
 14 47  1  0
 37 47  1  0
 20 48  1  0
 35 48  1  0
 24 49  1  0
 27 49  1  0
 26 50  1  0
 34 50  1  0
 27 51  1  1
 30 51  1  1
 33 52  1  1
 35 52  1  1
M  END
> <Source_Id>
D00276

> <Synonyms>
Clarithromycin (JP15/USP/INN)
 CAM
 Biaxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clarithromycin (JP15/USP/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O)OC

> <MMDid>
30418

> <Molecular_Formula>
C38H69NO13

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.476894

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  2  9  1  0
 10  6  1  1
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
 11 17  1  1
 15 18  1  0
  9 19  1  0
 12 20  1  1
 17 20  2  0
  3 21  1  0
  8 21  1  0
 11 21  1  0
 13 22  1  1
 14 23  1  1
 15 24  1  1
 17 25  1  0
 16 26  1  1
 18 26  1  0
  4 27  1  0
 18 27  1  1
M  END
> <Source_Id>
D00277

> <Synonyms>
Clindamycin (USAN/INN)
 Cleocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clindamycin (USAN/INN)

> <Canonical_Smiles>
CCC[C@H]1C[C@@H](N(C)C1)C(=N[C@@H](C(C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
30419

> <Molecular_Formula>
C18H33ClN2O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.17987171

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  9  1  0
  7  9  2  0
  3 10  2  0
  7 11  1  0
  4 12  2  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
  8 14  1  0
 10 15  1  0
 11 15  1  0
 12 16  1  0
  8 17  1  0
 15 17  2  0
 13 18  1  0
 14 18  2  0
  9 19  1  0
 14 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <Source_Id>
D00280

> <Synonyms>
Clonazepam (JP15/USP/INN)
 Klonopin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clonazepam (JP15/USP/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(cc2C(=NC1)c3ccccc3Cl)N(=O)=O

> <MMDid>
30420

> <Molecular_Formula>
C15H10ClN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.04106971

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  6  8  2  0
  7  8  1  0
  6 10  1  0
  7 11  1  0
  4 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
  8 14  1  0
  9 14  1  0
M  END
> <Source_Id>
D00281
DB00575

> <Synonyms>
Clonidine (JAN/USAN/INN)
 Catarpres-TTS (TN)
Clonidine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clonidine (JAN/USAN/INN)

> <Canonical_Smiles>
Clc1cccc(Cl)c1NC2=NCCN2

> <MMDid>
30421

> <Molecular_Formula>
C9H9Cl2N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.01735242

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  8  1  0
  5  8  2  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
  9 13  1  0
 13 15  2  0
 14 16  2  0
  7 17  1  0
 14 17  1  0
 13 18  1  0
 14 18  1  0
  1 19  1  0
 10 19  1  0
  2 20  1  0
 11 20  1  0
  3 21  1  0
 12 21  1  0
 23 25  1  0
 24 26  2  0
 22 28  1  0
 27 28  2  0
 23 29  2  0
 24 29  1  0
 25 30  2  0
 26 30  1  0
 27 31  1  0
 29 32  1  0
 31 33  2  0
 31 34  1  0
 28 37  1  0
 33 37  1  0
 30 38  1  0
 34 38  1  0
 35 38  2  0
 36 38  2  0
M  END
> <Source_Id>
D00285

> <Synonyms>
Co-Trimoxazole
 Trimethoprim-sulfamethoxazole
 Sulfamethoxazole - trimethoprim mixt
 Bactrim (TN)
 Septra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Co-Trimoxazole

> <Canonical_Smiles>
COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1OC.Cc3onc(NS(=O)(=O)c4ccc(N)cc4)c3

> <MMDid>
30422

> <Molecular_Formula>
C24H29N7O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.190004

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 12  1  0
  9 12  1  0
 10 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
  3 17  1  0
 10 17  1  0
 11 17  1  0
 15 18  1  0
 16 19  2  0
 14 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D00286
DB04838

> <Synonyms>
Cyclandelate (JAN/USP/INN)
 Cyclospasmol (TN)
Cyclandelate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Cyclandelate (JAN/USP/INN)

> <Canonical_Smiles>
CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2

> <MMDid>
30423

> <Molecular_Formula>
C17H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.172545

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 11  1  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
D00287

> <Synonyms>
Cyclophosphamide hydrate (JP15)
 Cyclophosphamide (USP)
 Cytoxan (TN)
 Neosar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclophosphamide hydrate (JP15)

> <Canonical_Smiles>
O.ClCCN(CCCl)P1(=O)NCCCO1

> <MMDid>
30424

> <Molecular_Formula>
C7H17Cl2N2O3P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.03538542

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  6  9  1  0
  6 10  1  0
 10 11  2  0
  1 12  1  0
  2 12  1  0
 11 12  1  0
  5 13  2  0
M  END
> <Source_Id>
D00288

> <Synonyms>
Dacarbazine (JAN/USP/INN)
 DTIC-Dome (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dacarbazine (JAN/USP/INN)

> <Canonical_Smiles>
CN(C)N=Nc1[nH]cnc1C(=O)N

> <MMDid>
30425

> <Molecular_Formula>
C6H10N6O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.091609

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12 14  1  0
 13 14  1  0
  5 15  1  0
 11 15  2  0
 16  6  1  1
 17  7  1  1
 16 17  1  0
 18  8  1  1
 16 18  1  0
 11 19  1  0
 14 19  2  0
 20  2  1  1
 12 20  1  0
 15 20  1  0
 17 20  1  0
 21  3  1  1
  9 21  1  0
 18 21  1  0
  4 22  1  0
 10 22  1  0
 21 22  1  0
 13 23  2  0
 22 24  1  1
 19 25  1  0
 23 25  1  0
M  END
> <Source_Id>
D00289

> <Synonyms>
Danazol (JAN/USP/INN)
 Danocrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Danazol (JAN/USP/INN)

> <Canonical_Smiles>
C[C@]12Cc3cnoc3C=C1CC[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)C#C

> <MMDid>
30426

> <Molecular_Formula>
C22H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.204179

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  6  5  1  1
  7  5  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  7 14  1  0
  6 15  1  0
 11 15  1  0
 10 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 10 18  2  0
 13 19  1  0
 13 20  1  0
  7 21  1  0
 18 21  1  0
 19 21  1  0
  8 22  1  0
 20 23  2  0
  1 24  1  0
  2 24  1  0
 14 24  1  1
  9 25  1  0
 15 26  1  1
 16 27  2  0
 17 28  1  0
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  1
M  END
> <Source_Id>
D00290

> <Synonyms>
Demethylchlortetracycline hydrochloride (JP15)
 Demeclocycline hydrochloride (USP)
 DMCTC
 Declomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Demethylchlortetracycline hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]1[C@H]2C[C@H]3[C@@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
30427

> <Molecular_Formula>
C21H22Cl2N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.07532342

$$$$

  SciTegic01210910592D

 74 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 17  1  0
  5 18  1  0
 16 19  1  0
  6 25  2  0
  7 25  1  0
 20 25  1  0
 10 26  2  0
 11 26  1  0
 21 26  1  0
 12 27  2  0
 13 27  1  0
  8 28  1  0
 14 29  1  0
 21 30  1  0
 20 31  1  0
 22 32  1  0
 24 33  1  0
  9 34  1  0
 15 35  1  0
 22 36  1  0
 23 37  1  0
 16 38  1  0
 28 39  1  0
 29 40  1  0
 30 41  1  0
 31 42  1  0
 32 43  1  0
 34 44  1  0
 33 45  1  0
 35 47  2  0
 36 48  2  0
 37 49  2  0
 46 50  2  0
 46 51  1  0
 17 52  1  0
 46 52  1  0
 23 53  1  0
 39 53  2  0
 30 54  1  0
 38 54  2  0
 29 55  1  0
 42 55  2  0
 28 56  1  0
 44 56  2  0
 31 57  1  0
 41 57  2  0
 32 58  1  0
 40 58  2  0
 33 59  1  0
 43 59  2  0
 18 60  1  0
 34 60  1  0
 45 60  1  0
 27 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 44 71  1  0
 45 72  2  0
 19 73  1  0
 24 74  1  0
 73 74  1  0
M  END
> <Source_Id>
D00291

> <Synonyms>
Desmopressin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desmopressin (INN)

> <Canonical_Smiles>
NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C2CSSCCC(=NC(Cc3ccc(O)cc3)C(=NC(Cc4ccccc4)C(=NC(CCC(=N)O)C(=NC(CC(=N)O)C(=N2)O)O)O)O)O)C(=NCC(=N)O)O

> <MMDid>
30428

> <Molecular_Formula>
C46H64N14O12S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
14

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1068.426958

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 11 24  1  0
 14 25  2  0
 17 26  1  1
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D00292

> <Synonyms>
Dexamethasone (JP15/USP/INN)
 Decadron (TN)
 Maxidex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
30429

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  5  9  1  0
  8  9  2  0
  6 11  3  0
  2 12  1  0
 10 12  2  0
  3 13  1  0
 10 13  1  0
  6 14  1  0
 10 14  1  0
  7 15  2  0
  8 15  1  0
  7 16  1  0
  9 16  1  0
  4 17  1  0
  5 17  1  0
M  END
> <Source_Id>
D00295

> <Synonyms>
Cimetidine (JP15/USP/INN)
 Tagamet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cimetidine (JP15/USP/INN)

> <Canonical_Smiles>
CN=C(NCCSCc1[nH]cnc1C)NC#N

> <MMDid>
30430

> <Molecular_Formula>
C10H16N6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.115715

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  6  3  1  1
  2  7  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
  9 11  1  0
  4 12  1  0
 10 12  2  0
  5 13  2  0
  8 13  1  0
  5 14  1  0
  7 14  1  1
  9 14  1  0
  3 15  1  0
 10 16  1  0
  6 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D00296

> <Synonyms>
Didanosine (JAN/USAN/INN)
 Videx (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Didanosine (JAN/USAN/INN)

> <Canonical_Smiles>
OC[C@H]1CC[C@H](O1)n2cnc3c(O)ncnc23

> <MMDid>
30431

> <Molecular_Formula>
C10H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.090941

$$$$

  SciTegic01210910592D

 54 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 20  1  1  1
 21  2  1  1
 22  3  1  1
 14 23  2  0
 19 23  1  0
 24  6  1  1
 15 24  1  0
  8 25  1  0
 15 25  1  0
 10 26  1  0
 26 23  1  1
 27  9  1  1
 28  7  1  1
 27 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 14 32  1  0
 17 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 29 36  1  0
 21 37  1  0
 30 37  1  0
 22 38  1  0
 31 38  1  0
 39  4  1  1
 11 39  1  0
 24 39  1  0
 27 39  1  0
 40  5  1  1
 12 40  1  0
 26 40  1  0
 13 41  1  0
 28 41  1  0
 40 41  1  0
 29 42  1  1
 30 43  1  1
 31 44  1  1
 32 45  2  0
 36 46  1  1
 41 47  1  1
 19 48  1  0
 32 48  1  0
 20 49  1  0
 34 49  1  0
 21 50  1  0
 33 50  1  0
 22 51  1  0
 35 51  1  0
 25 52  1  1
 33 52  1  1
 34 53  1  1
 38 53  1  1
 35 54  1  1
 37 54  1  1
M  END
> <Source_Id>
D00297

> <Synonyms>
Digitoxin (JP15/USP/INN)
 Crystodigin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Digitoxin (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C

> <MMDid>
30432

> <Molecular_Formula>
C41H64O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.434695

$$$$

  SciTegic01210910592D

 55 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 19  1  1  1
 20  2  1  1
 21  3  1  1
 12 22  2  0
 18 22  1  0
 23  6  1  1
 13 23  1  0
  8 24  1  0
 13 24  1  0
  9 25  1  0
 25 22  1  1
 26  7  1  1
 27 14  1  1
 26 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 14 31  1  0
 12 32  1  0
 16 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 28 36  1  0
 20 37  1  0
 29 37  1  0
 21 38  1  0
 30 38  1  0
 39  4  1  1
 10 39  1  0
 23 39  1  0
 27 39  1  0
 40  5  1  1
 25 40  1  0
 31 40  1  0
 11 41  1  0
 26 41  1  0
 40 41  1  0
 28 42  1  1
 29 43  1  1
 30 44  1  1
 31 45  1  1
 32 46  2  0
 36 47  1  1
 41 48  1  1
 18 49  1  0
 32 49  1  0
 19 50  1  0
 34 50  1  0
 20 51  1  0
 33 51  1  0
 21 52  1  0
 35 52  1  0
 24 53  1  1
 33 53  1  1
 34 54  1  1
 38 54  1  1
 35 55  1  1
 37 55  1  1
M  END
> <Source_Id>
D00298

> <Synonyms>
Digoxin (JP15/USP)
 Lanoxicaps (TN)
 Lanoxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Digoxin (JP15/USP)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C

> <MMDid>
30433

> <Molecular_Formula>
C41H64O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.42961

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
  7 11  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
  8 18  1  0
  1 19  1  0
  2 19  1  0
 20  3  1  1
 12 20  1  0
 19 20  1  0
 21  4  1  1
  9 21  1  0
 22  5  1  1
 13 22  1  0
 10 23  1  0
 14 23  2  0
 15 24  2  0
 21 24  1  0
 16 25  1  0
 22 25  1  0
 17 26  1  0
 23 26  1  0
 11 27  1  0
 24 27  1  0
 28  6  1  1
 18 28  1  0
 25 28  1  0
 26 28  1  0
 27 29  1  1
M  END
> <Source_Id>
D00299

> <Synonyms>
Dihydrotachysterol (JAN/USP/INN)
 Hytakerol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrotachysterol (JAN/USP/INN)

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@H](C)C1CCC2\C(=C\C=C\3/[C@H](C)CCC[C@H]3O)\CCC[C@]12C

> <MMDid>
30434

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 29  1  0
 19 29  1  0
 25 29  1  0
 28 29  1  0
 20 30  1  0
 24 30  1  0
 26 30  1  0
 27 30  1  0
 24 31  3  0
 21 32  1  0
 22 32  1  0
 23 32  1  0
 28 33  2  0
  2 34  1  0
 28 34  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 41 42  1  0
 39 46  2  0
 40 46  1  0
 47 41  1  1
 43 47  1  0
 48 42  1  1
 44 48  1  0
 43 49  1  0
 44 49  1  0
 45 50  1  0
 46 50  1  0
 50 51  1  0
 35 52  1  0
 47 52  1  0
 48 52  1  0
 45 53  1  0
 51 54  2  0
 49 55  1  1
 51 55  1  0
 57 61  1  0
 58 61  1  0
 59 61  2  0
 60 61  2  0
M  END
> <Source_Id>
D00301

> <Synonyms>
Diphenoxylate-atropine
 Lomotil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenoxylate-atropine

> <Canonical_Smiles>
Cl.CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4.CN5[C@@H]6CC[C@H]5C[C@H](C6)OC(=O)C(CO)c7ccccc7.OS(=O)(=O)O

> <MMDid>
30435

> <Molecular_Formula>
C47H58ClN3O9S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.35823071

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 19 25  1  0
 24 25  2  0
 20 26  1  0
 23 26  2  0
 21 27  2  0
 23 27  1  0
 22 28  2  0
 24 28  1  0
  7 29  1  0
  8 29  1  0
 21 29  1  0
  9 30  1  0
 10 30  1  0
 22 30  1  0
 11 31  1  0
 12 31  1  0
 23 31  1  0
 13 32  1  0
 14 32  1  0
 24 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END
> <Source_Id>
D00302
DB00975

> <Synonyms>
Dipyridamole (JP15/USP/INN)
 Persantine (TN)
Dipyridamole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Dipyridamole (JP15/USP/INN)

> <Canonical_Smiles>
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO

> <MMDid>
30436

> <Molecular_Formula>
C24H40N8O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.317252

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 14  1  0
 13 15  1  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
  4 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 21  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 19 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 20 25  1  0
M  END
> <Source_Id>
D00303

> <Synonyms>
Disopyramide (JP15/USAN/INN)
 Rythmodan P (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disopyramide (JP15/USAN/INN)

> <Canonical_Smiles>
CC(C)N(CCC(C(=N)O)(c1ccccc1)c2ccccn2)C(C)C

> <MMDid>
30437

> <Molecular_Formula>
C21H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.231062

$$$$

  SciTegic01210910592D

 21 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  10  -1  21   1
M  END
> <Source_Id>
D00304
DB00510

> <Synonyms>
Divalproex sodium (USP)
 Valproate semisodium (INN)
 Depakote (TN)
Divalproex sodium

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Divalproex sodium (USP)

> <Canonical_Smiles>
[Na+].CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-]

> <MMDid>
30438

> <Molecular_Formula>
C16H31NaO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.212005

$$$$

  SciTegic01210910592D

 29 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 14 26  1  0
 19 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
M  CHG  2  23  -1  29   1
M  END
> <Source_Id>
D00305

> <Synonyms>
Dioctyl sodium sulfosuccinate (JAN)
 Docusate sodium (USP)
 Sodium dioctyl sulfosuccinate (INN)
 Colace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dioctyl sodium sulfosuccinate (JAN)

> <Canonical_Smiles>
[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <MMDid>
30439

> <Molecular_Formula>
C20H37NaO7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.215771

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  2 14  1  0
  9 14  1  0
 11 14  2  0
  8 15  1  0
 12 15  2  0
 13 15  1  0
 16 11  1  1
 17 10  1  1
 16 17  1  0
 12 18  1  0
 13 19  2  0
 16 20  1  0
 18 20  2  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 21 23  1  0
M  END
> <Source_Id>
D00306

> <Synonyms>
Dronabinol (USP/INN)
 Marinol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dronabinol (USP/INN)

> <Canonical_Smiles>
CCCCCc1cc(O)c2[C@H]3C=C(C)CC[C@@H]3C(C)(C)Oc2c1

> <MMDid>
30440

> <Molecular_Formula>
C21H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.22458

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D00307

> <Synonyms>
Doxycycline (USP)
 Doxycycline hydrate
 DOXY
 Monodox (TN)
 Oracea (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxycycline (USP)

> <Canonical_Smiles>
O.C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O

> <MMDid>
30441

> <Molecular_Formula>
C22H26N2O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.163833

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
  4 19  2  0
  5 20  2  0
 19 20  1  0
  6 21  1  0
 16 21  1  0
 17 23  1  0
 19 24  1  0
 22 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 18 26  1  0
 20 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  1  0
M  END
> <Source_Id>
D00308

> <Synonyms>
Droperidol (JP15/USP/INN)
 Droleptan (TN)
 Inapsine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droperidol (JP15/USP/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1C3=CCN(CCCC(=O)c4ccc(F)cc4)CC3

> <MMDid>
30442

> <Molecular_Formula>
C22H22FN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.1696052

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  1  5  1  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 11 15  2  0
  5 16  1  0
 11 16  1  0
 10 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D00309

> <Synonyms>
Metoprine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoprine (USAN)

> <Canonical_Smiles>
CC1=C(C(=N)NC(=N)N1)c2ccc(Cl)c(Cl)c2

> <MMDid>
30443

> <Molecular_Formula>
C11H10Cl2N4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.02825142

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  8 12  2  0
  8 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 16  1  0
 13 16  1  0
 12 17  1  0
  9 18  1  0
 16 18  2  0
 10 19  2  0
 15 20  2  0
 19 20  1  0
 10 21  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D00311
DB01215

> <Synonyms>
Estazolam (JP15/USAN/INN)
 ProSom (TN)
Estazolam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Estazolam (JP15/USAN/INN)

> <Canonical_Smiles>
Clc1ccc2c(c1)C(=NCc3nncn23)c4ccccc4

> <MMDid>
30444

> <Molecular_Formula>
C16H11ClN4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.06722371

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  2  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  CHG  2  20  -1  25   1
M  END
> <Source_Id>
D00312

> <Synonyms>
Estrone sodium sulfate
 Sodium estrone sulfate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estrone sodium sulfate

> <Canonical_Smiles>
[Na+].C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@H]1CCC2=O

> <MMDid>
30445

> <Molecular_Formula>
C18H21NaO5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.100741

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  2  7  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  7 13  1  0
  8 13  1  0
 11 14  1  0
 12 15  1  0
 10 16  2  0
 10 17  1  0
 13 18  2  0
  6 19  1  0
  9 19  1  0
M  END
> <Source_Id>
D00313
DB00903

> <Synonyms>
Etacrynic acid (JP15/INN)
 Ethacrynic acid (USP)
Ethacrynic acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Etacrynic acid (JP15/INN)

> <Canonical_Smiles>
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl

> <MMDid>
30446

> <Molecular_Formula>
C13H12Cl2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.01126542

$$$$

  SciTegic01210910592D

 13 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  2 10  1  0
  4 10  1  0
  5 10  1  0
  6 10  2  0
  2 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
M  CHG  4   4  -1   5  -1  12   1  13   1
M  END
> <Source_Id>
D00314

> <Synonyms>
Etidronate disodium (JP15/USP)
 Didronel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etidronate disodium (JP15/USP)

> <Canonical_Smiles>
[Na+].[Na+].CC(O)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
30447

> <Molecular_Formula>
C2H6Na2O7P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.938419

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  3 11  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
 13 16  2  0
  4 17  1  0
 10 17  1  0
 16 17  1  0
 15 18  1  0
 16 18  1  0
 14 19  2  0
 14 20  1  0
  9 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D00315
DB00749

> <Synonyms>
Etodolac (JP15/USP/INN)
 Lodine (TN)
Etodolac

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Etodolac (JP15/USP/INN)

> <Canonical_Smiles>
CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12

> <MMDid>
30448

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 11  1  0
  7 11  1  0
  5 12  2  0
 12 13  1  0
 14 15  2  0
  5 16  1  0
 14 16  1  0
  8 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
  4 19  1  0
  8 19  1  0
 13 19  1  0
  9 20  2  0
 10 21  2  0
  6 22  1  0
  9 22  1  0
  7 23  1  0
 10 23  1  0
M  END
> <Source_Id>
D00317

> <Synonyms>
Famciclovir (JAN/USAN/INN)
 Famvir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Famciclovir (JAN/USAN/INN)

> <Canonical_Smiles>
CC(=O)OCC(CCN1C=NC2=CNC(=N)N=C12)COC(=O)C

> <MMDid>
30449

> <Molecular_Formula>
C14H19N5O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.143705

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  3  6  2  0
  4  7  1  0
  5  9  2  0
  8 10  2  0
  8 11  1  0
  6 13  1  0
  7 13  2  0
  6 14  1  0
  8 14  1  0
  5 15  1  0
  2 18  1  0
  4 18  1  0
  3 19  1  0
  7 19  1  0
 12 20  1  0
 15 20  1  0
 16 20  2  0
 17 20  2  0
M  END
> <Source_Id>
D00318

> <Synonyms>
Famotidine (JP15/USP/INN)
 Fluxid (TN)
 Pepcid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Famotidine (JP15/USP/INN)

> <Canonical_Smiles>
NC(=N)Nc1csc(CSCCC(=N)NS(=O)(=O)N)n1

> <MMDid>
30450

> <Molecular_Formula>
C8H15N7O2S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.044936

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  3 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  0
 16 20  1  0
  9 21  1  0
 10 21  1  0
 17 22  2  0
 18 23  2  0
  4 24  1  0
 17 24  1  0
  5 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D00319
DB01023

> <Synonyms>
Felodipine (JAN/USP/INN)
 Plendil (TN)
Felodipine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Felodipine (JAN/USP/INN)

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C

> <MMDid>
30451

> <Molecular_Formula>
C18H19Cl2NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.06911442

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  9 19  2  0
 10 19  1  0
 13 19  1  0
 11 20  2  0
 12 20  1  0
 14 21  1  0
 15 21  1  0
  2 22  1  0
 16 23  1  0
 17 23  1  0
 18 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
D00320
DB00813
DB05853

> <Synonyms>
Fentanyl (JAN/USAN/INN)
 Duragesic (TN)
Fentanyl
buccal fentanyl

> <Source>
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Fentanyl (JAN/USAN/INN)

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3

> <MMDid>
30452

> <Molecular_Formula>
C22H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.220163

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  6  9  1  0
 10 12  1  0
 11 13  2  0
 14  6  1  1
 15  7  1  1
 14 15  1  0
 16 10  1  1
 14 16  1  0
  8 17  1  0
 18  9  1  1
 11 19  1  0
 17 20  1  1
  1 21  1  0
  2 21  1  0
  3 21  1  0
 22  4  1  1
 12 22  1  0
 15 22  1  0
 17 22  1  0
 23  5  1  1
 13 23  1  0
 16 23  1  0
 18 23  1  0
 18 24  1  0
 19 24  2  0
 20 25  2  0
 21 25  1  0
 19 26  1  0
 20 27  1  0
M  END
> <Source_Id>
D00321

> <Synonyms>
Finasteride (USP/INN)
 Propecia (TN)
 Proscar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Finasteride (USP/INN)

> <Canonical_Smiles>
CC(C)(C)N=C(O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4N=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30453

> <Molecular_Formula>
C23H36N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.277678

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  3 12  1  0
 11 12  2  0
  4 13  1  0
  5 13  1  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
  6 16  1  0
  8 16  2  0
  7 17  1  0
  9 17  2  0
  6 18  2  0
  7 19  2  0
  4 20  1  0
  8 20  1  0
 18 20  1  0
  5 21  1  0
  9 21  1  0
 19 21  1  0
 13 22  1  0
M  END
> <Source_Id>
D00322
DB00196

> <Synonyms>
Fluconazole (JAN/USAN/INN)
 Diflucan (TN)
Fluconazole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fluconazole (JAN/USAN/INN)

> <Canonical_Smiles>
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F

> <MMDid>
30454

> <Molecular_Formula>
C13H12F2N6O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.1040654

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  5  1  0
  3  6  2  0
  1  7  1  0
  4  7  2  0
  3  8  1  0
  4  8  1  0
  4  9  1  0
M  END
> <Source_Id>
D00323

> <Synonyms>
Flucytosine (JP15/USP/INN)
 5-FC
 Ancobon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flucytosine (JP15/USP/INN)

> <Canonical_Smiles>
OC1=NC=C(F)C(=N)N1

> <MMDid>
30455

> <Molecular_Formula>
C4H4FN3O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.0338402

$$$$

  SciTegic01210910592D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5 12  1  0
  7 12  1  0
 13  8  1  1
 14  9  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
 20 13  1  1
 17 20  1  0
  1 21  1  0
  2 21  1  0
 22  3  1  1
  6 22  1  0
 15 22  1  0
 20 22  1  0
 23  4  1  1
 10 23  1  0
 14 23  1  0
 24 18  1  1
 19 24  1  0
 23 24  1  0
 16 25  1  1
 11 26  1  0
 12 27  2  0
 17 28  1  1
 18 29  2  0
 19 30  1  0
 21 30  1  0
 21 31  1  0
 24 31  1  0
 36 37  2  0
 36 43  1  0
 38 43  1  0
 44 39  1  1
 45 40  1  1
 44 45  1  0
 38 46  2  0
 39 47  1  0
 46 47  1  0
 41 48  1  0
 42 49  1  0
 50 40  1  1
 51 44  1  1
 48 51  1  0
 32 52  1  0
 33 52  1  0
 53 34  1  1
 37 53  1  0
 46 53  1  0
 51 53  1  0
 54 35  1  1
 41 54  1  0
 45 54  1  0
 55 49  1  1
 50 55  1  0
 54 55  1  0
 47 56  1  1
 42 57  1  0
 43 58  2  0
 48 59  1  1
 49 60  2  0
 50 61  1  0
 52 61  1  0
 52 62  1  0
 55 62  1  0
M  END
> <Source_Id>
D00324

> <Synonyms>
Flunisolide (JAN/USP)
 Aerospan (TN)
 Nasalide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunisolide (JAN/USP)

> <Canonical_Smiles>
O.CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO.CC6(C)O[C@H]7C[C@@H]8[C@H]9C[C@@H](F)C%10=CC(=O)C=C[C@]%10(C)[C@@H]9[C@H](O)C[C@]8(C)[C@@]7(O6)C(=O
)CO

> <MMDid>
30456

> <Molecular_Formula>
C48H64F2O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
13

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.4315014

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  1 13  1  0
  6 14  1  0
  8 14  1  0
 15 10  1  1
 16  9  1  1
 15 16  1  0
  8 17  2  0
  9 18  1  0
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21 10  1  1
  2 22  1  0
  3 22  1  0
 23  4  1  1
  7 23  1  0
 17 23  1  0
 24  5  1  1
 11 24  1  0
 15 24  1  0
 16 25  1  0
 19 25  1  0
 23 25  1  0
 26 20  1  1
 21 26  1  0
 24 26  1  0
 18 27  1  1
 25 28  1  1
 13 29  2  0
 14 30  2  0
 19 31  1  1
 20 32  2  0
 12 33  1  0
 13 33  1  0
 21 34  1  0
 22 34  1  0
 22 35  1  0
 26 35  1  0
M  END
> <Source_Id>
D00325

> <Synonyms>
Fluocinonide (JP15/USP/INN)
 Lidex (TN)
 Vanos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocinonide (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C

> <MMDid>
30457

> <Molecular_Formula>
C26H32F2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2116114

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 21  1  0
 12 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00326
DB00472

> <Synonyms>
Fluoxetine (USAN/INN)
 Fluoxetine (TN)
Fluoxetine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fluoxetine (USAN/INN)

> <Canonical_Smiles>
CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <MMDid>
30458

> <Molecular_Formula>
C17H18F3NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.1340486

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  4 12  1  0
 10 12  2  0
  6 13  1  0
 10 13  1  0
 14  7  1  1
 15  5  1  1
 14 15  1  0
 11 16  1  0
 17  1  1  1
  8 17  1  0
 12 17  1  0
 18  2  1  1
 11 18  1  0
 14 18  1  0
 19  3  1  1
  9 19  1  0
 18 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  1  0
 20 21  1  1
 13 22  2  0
 16 23  1  1
 19 24  1  0
M  END
> <Source_Id>
D00327

> <Synonyms>
Fluoxymesterone (JP15/USP/INN)
 Halotestin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluoxymesterone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
30459

> <Molecular_Formula>
C20H29FO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.2100732

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5 12  1  0
  7 12  1  0
 13  8  1  1
 14  9  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
 20 13  1  1
 17 20  1  0
  1 21  1  0
  2 21  1  0
 22  3  1  1
  6 22  1  0
 15 22  1  0
 20 22  1  0
 23  4  1  1
 10 23  1  0
 14 23  1  0
 24 18  1  1
 19 24  1  0
 23 24  1  0
 16 25  1  1
 11 26  1  0
 12 27  2  0
 17 28  1  1
 18 29  2  0
 19 30  1  0
 21 30  1  0
 21 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D00328

> <Synonyms>
Fludroxycortide (JAN/INN)
 Flurandrenolide (USP)
 Cordran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludroxycortide (JAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
30460

> <Molecular_Formula>
C24H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.2261182

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
  9 15  1  0
 13 15  2  0
  7 16  2  0
 13 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
 14 20  1  0
 16 21  1  0
 17 21  1  0
 15 22  1  0
 18 23  1  0
 14 24  1  0
 21 24  2  0
  3 25  1  0
  4 25  1  0
 11 25  1  0
 12 26  1  0
 19 26  1  0
 20 26  1  0
 20 27  2  0
M  END
> <Source_Id>
D00329
DB00690

> <Synonyms>
Flurazepam (JP15/INN)
 Insumin (TN)
Flurazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Flurazepam (JP15/INN)

> <Canonical_Smiles>
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <MMDid>
30461

> <Molecular_Formula>
C21H23ClFN3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.15136791

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
 10 12  1  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 13 14  2  0
 10 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Source_Id>
D00330
DB00712

> <Synonyms>
Flurbiprofen (JP15/USP/INN)
 Ansaid (TN)
Flurbiprofen

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Flurbiprofen (JP15/USP/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2

> <MMDid>
30462

> <Molecular_Formula>
C15H13FO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.0899582

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  3 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  1  0
  8 13  2  0
  9 13  1  0
  3 14  1  0
  4 14  1  0
  7 14  1  0
  1 15  1  0
  2 16  1  0
  8 17  1  0
  4 18  1  0
  5 18  1  0
M  END
> <Source_Id>
D00333

> <Synonyms>
Ganciclovir (JAN/USP/INN)
 Cytovene (TN)
 Vitrasert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ganciclovir (JAN/USP/INN)

> <Canonical_Smiles>
OCC(CO)OCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
30463

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  5  8  1  0
  5  9  1  0
  1 11  1  0
  6 11  1  0
 10 11  2  0
  2 12  1  0
  7 12  1  0
 10 13  1  0
 12 13  2  0
  3 15  1  0
  4 15  1  0
  8 15  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
  9 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D00334
DB01241

> <Synonyms>
Gemfibrozil (JAN/USP/INN)
 Lopid (TN)
Gemfibrozil

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Gemfibrozil (JAN/USP/INN)

> <Canonical_Smiles>
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1

> <MMDid>
30464

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 15  1  0
 13 15  2  0
  7 16  2  0
  8 16  1  0
 11 16  1  0
  5 17  1  0
  6 17  1  0
  9 18  2  0
 10 18  1  0
 14 19  1  0
 19 20  1  0
 12 22  1  0
 20 22  2  0
 14 23  2  0
 15 23  1  0
 13 24  1  0
 19 24  2  0
 17 25  1  0
 21 25  2  0
 21 26  1  0
 20 27  1  0
 21 28  1  0
 18 31  1  0
 26 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D00335

> <Synonyms>
Glipizide (USP/INN)
 Glucotrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glipizide (USP/INN)

> <Canonical_Smiles>
Cc1cnc(cn1)C(=NCCc2ccc(cc2)S(=O)(=O)NC(=NC3CCCCC3)O)O

> <MMDid>
30465

> <Molecular_Formula>
C21H27N5O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.178376

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
 13 14  1  0
  7 16  2  0
  8 16  1  0
 13 16  1  0
  9 17  1  0
 15 17  2  0
  5 18  1  0
  6 18  1  0
 10 19  2  0
 11 19  1  0
 15 20  1  0
 12 21  1  0
 20 21  2  0
 20 22  1  0
 17 24  1  0
 14 25  1  0
 22 25  2  0
 18 26  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 23 29  1  0
  1 32  1  0
 21 32  1  0
 19 33  1  0
 27 33  1  0
 30 33  2  0
 31 33  2  0
M  END
> <Source_Id>
D00336

> <Synonyms>
Glibenclamide (JP15/INN)
 Glyburide (USP)
 Diabeta (TN)
 Glynase (TN)
 Micronase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glibenclamide (JP15/INN)

> <Canonical_Smiles>
COc1ccc(Cl)cc1C(=NCCc2ccc(cc2)S(=O)(=O)NC(=NC3CCCCC3)O)O

> <MMDid>
30466

> <Molecular_Formula>
C23H28ClN3O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.14382071

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  8 12  2  0
  8 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 16  1  0
 13 16  1  0
 10 17  1  0
 12 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
  9 22  1  0
 16 22  2  0
 10 23  1  0
 14 23  1  0
 15 23  1  0
 15 24  2  0
M  END
> <Source_Id>
D00338
DB00801

> <Synonyms>
Halazepam (USAN/INN)
 Paxipam (TN)
Halazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Halazepam (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
30467

> <Molecular_Formula>
C17H12ClF3N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.05902531

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  4  6  2  0
  5  7  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  8  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  2 13  1  0
  3 14  1  0
  9 14  1  0
M  END
> <Source_Id>
D00339
DB00793

> <Synonyms>
Haloprogin (JAN/USAN/INN)
 Halotex (TN)
Haloprogin

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Haloprogin (JAN/USAN/INN)

> <Canonical_Smiles>
Clc1cc(Cl)c(OCC#CI)cc1Cl

> <MMDid>
30468

> <Molecular_Formula>
C9H4Cl3IO

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.83724113

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
M  END
> <Source_Id>
D00341

> <Synonyms>
Hydroxycarbamide (JAN/INN)
 Hydroxyurea (USP)
 Droxia (TN)
 Hydrea (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxycarbamide (JAN/INN)

> <Canonical_Smiles>
ONC(=N)O

> <MMDid>
30469

> <Molecular_Formula>
CH4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.027278

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  1  5  1  0
  6  3  1  1
  5  6  1  0
  1  7  1  0
  4  8  1  0
  4 10  1  0
  8 11  2  0
  9 11  1  0
  2 12  1  0
  7 12  1  1
  9 12  1  0
  3 13  1  0
  5 14  1  1
  8 15  1  0
  9 16  2  0
  6 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D00342

> <Synonyms>
Idoxuridine (JP15/USP/INN)
 Dendrid (TN)
 Herplex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Idoxuridine (JP15/USP/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=C(I)C(=NC2=O)O

> <MMDid>
30470

> <Molecular_Formula>
C9H11IN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.971266

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 11  1  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
D00343
DB01181

> <Synonyms>
Ifosfamide (JAN/USP/INN)
 Ifex (TN)
Ifosfamide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ifosfamide (JAN/USP/INN)

> <Canonical_Smiles>
ClCCNP1(=O)OCCCN1CCCl

> <MMDid>
30471

> <Molecular_Formula>
C7H15Cl2N2O2P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.02482042

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
 10 13  1  1
 11 14  1  0
 12 15  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
  9 24  1  0
 26 27  1  0
 30 25  1  1
 31 28  1  1
 28 32  1  0
 30 33  1  0
 31 33  1  0
 32 34  2  0
 33 35  1  1
 34 36  1  0
 29 37  2  0
 26 38  1  0
 29 38  1  0
 31 39  1  0
 34 39  1  0
 35 39  1  0
 30 40  1  0
 35 41  2  0
 36 42  2  0
 36 43  1  0
 27 44  1  0
 32 44  1  0
M  CHG  2  19  -1  45   1
M  END
> <Source_Id>
D00344

> <Synonyms>
Imipenem hydrate - cilastatin sodium (JP15)
 Primaxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imipenem hydrate - cilastatin sodium (JP15)

> <Canonical_Smiles>
O.[Na+].C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N.CC3(C)C[C@H]3C(=N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O)[O-]

> <MMDid>
30472

> <Molecular_Formula>
C28H44N5NaO10S2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.242732

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  8 10  1  0
  4 11  2  0
  8 11  1  0
  6 12  1  0
  9 12  2  0
  7 13  1  0
  5 14  2  0
 11 14  1  0
  9 15  1  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 16 19  2  0
 10 20  1  0
 14 20  1  0
 19 20  1  0
 16 21  1  0
 15 24  1  0
 18 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D00345

> <Synonyms>
Indapamide (USP)
 Lozol (TN)
 Natrix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indapamide (USP)

> <Canonical_Smiles>
CC1Cc2ccccc2N1N=C(O)c3ccc(Cl)c(c3)S(=O)(=O)N

> <MMDid>
30473

> <Molecular_Formula>
C16H16ClN3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.06009071

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  1  1
  1  9  1  0
  6  9  1  1
  2 10  1  0
  5 10  1  1
M  END
> <Source_Id>
D00347

> <Synonyms>
Isosorbide (JP15/USP/INN)
 Ismotic (TN)
 Isobide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isosorbide (JP15/USP/INN)

> <Canonical_Smiles>
O[C@@H]1CO[C@H]2[C@@H](O)CO[C@@H]12

> <MMDid>
30474

> <Molecular_Formula>
C6H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.05791

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 14 16  1  0
 15 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 10 20  1  0
 11 20  1  0
 13 21  2  0
 17 22  2  0
 18 23  2  0
 19 24  2  0
  5 25  1  0
 18 25  1  0
  9 26  1  0
 19 26  1  0
 21 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D00349
DB00270

> <Synonyms>
Isradipine (USP/INN)
 Dynacirc (TN)
Isradipine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Isradipine (USP/INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)C

> <MMDid>
30475

> <Molecular_Formula>
C19H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.148122

$$$$

  SciTegic01210910592D

 49 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  4 13  2  0
 14 16  1  0
 15 17  1  0
  2 25  1  0
  3 25  1  0
  4 26  1  0
 18 26  2  0
  5 27  2  0
  6 27  1  0
  9 28  2  0
 10 28  1  0
  7 29  2  0
  8 29  1  0
 11 30  2  0
 12 30  1  0
 31 19  1  1
 20 31  1  0
 13 32  1  0
 18 33  1  0
 32 33  2  0
 35 21  1  1
 32 35  1  0
 26 36  1  0
 33 37  1  0
 22 38  1  0
 23 38  2  0
 22 39  2  0
 24 40  2  0
 14 41  1  0
 15 41  1  0
 27 41  1  0
 16 42  1  0
 17 42  1  0
 28 42  1  0
 21 43  1  0
 23 43  1  0
 39 43  1  0
 24 44  1  0
 29 44  1  0
 34 44  1  0
 25 45  1  0
 34 45  1  0
 40 45  1  0
 34 46  2  0
 19 47  1  0
 30 47  1  0
 20 48  1  0
 35 48  1  0
 31 49  1  0
 35 49  1  0
M  END
> <Source_Id>
D00350

> <Synonyms>
Itraconazole (JAN/USAN)
 Itrizole (TN)
 Sporanox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Itraconazole (JAN/USAN)

> <Canonical_Smiles>
CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4

> <MMDid>
30476

> <Molecular_Formula>
C35H38Cl2N8O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.23930742

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  2  7  2  0
  8  9  2  0
 10 12  1  0
 11 13  1  0
  1 19  1  0
  2 20  1  0
 14 20  2  0
  3 21  2  0
  4 21  1  0
  5 22  2  0
  6 22  1  0
 23 15  1  1
 16 23  1  0
  7 24  1  0
 14 25  1  0
 24 25  2  0
 26 17  1  1
 24 26  1  0
 20 27  1  0
 25 28  1  0
  8 29  1  0
 18 29  2  0
  9 30  1  0
 17 30  1  0
 18 30  1  0
 10 31  1  0
 11 31  1  0
 19 31  1  0
 12 32  1  0
 13 32  1  0
 21 32  1  0
 19 33  2  0
 15 34  1  0
 22 34  1  0
 16 35  1  0
 26 35  1  0
 23 36  1  0
 26 36  1  0
M  END
> <Source_Id>
D00351

> <Synonyms>
Ketoconazole (JAN/USP)
 Nizoral (TN)
 Xolegel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketoconazole (JAN/USP)

> <Canonical_Smiles>
CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2

> <MMDid>
30477

> <Molecular_Formula>
C26H28Cl2N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.14876142

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  5  2  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  8 11  1  0
  3 12  1  0
 10 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  1
  7 17  1  1
  8 18  1  1
 10 19  1  1
 12 20  1  1
  4 21  1  0
 11 21  1  0
  9 22  1  1
 11 22  1  1
  5 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D00352

> <Synonyms>
Lactulose (JP15/USP/INN)
 Cephulac (TN)
 Chronulac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lactulose (JP15/USP/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@H](O[C@H]2[C@H](CO)O[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
30478

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  4  6  1  0
  7  3  1  1
  5  9  2  0
  5 10  1  0
  8 10  2  0
  2 11  1  0
  6 11  1  1
  8 11  1  0
  3 12  1  0
  8 13  1  0
  6 14  1  0
  7 14  1  0
  4 15  1  0
  7 15  1  0
M  END
> <Source_Id>
D00353

> <Synonyms>
Lamivudine (JAN/USP/INN)
 Epivir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lamivudine (JAN/USP/INN)

> <Canonical_Smiles>
OC[C@H]1O[C@@H](CS1)N2C=CC(=N)N=C2O

> <MMDid>
30479

> <Molecular_Formula>
C8H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.052113

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  2  0
  8 14  1  0
  9 14  1  0
  7 15  1  0
  9 16  1  0
 15 16  2  0
M  END
> <Source_Id>
D00354

> <Synonyms>
Lamotrigine (JAN/USAN/INN)
 Lamictal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lamotrigine (JAN/USAN/INN)

> <Canonical_Smiles>
NC1=C(N=NC(=N)N1)c2cccc(Cl)c2Cl

> <MMDid>
30480

> <Molecular_Formula>
C9H7Cl2N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.00785042

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
  1 19  1  0
  2 19  1  0
 10 20  2  0
 11 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
 22 12  1  1
 23 17  1  1
 22 23  1  0
 18 24  1  0
 22 24  1  0
 18 25  1  0
 23 25  1  0
 13 26  1  0
 21 27  1  1
 24 28  1  1
 25 29  1  1
 26 30  2  0
 19 31  1  0
 26 31  1  0
M  END
> <Source_Id>
D00356

> <Synonyms>
Latanoprost (JAN/USAN/INN)
 Xalatan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Latanoprost (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)OC(=O)CCC\C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@H]1CC[C@H](O)CCc2ccccc2

> <MMDid>
30481

> <Molecular_Formula>
C26H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.287575

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  9 11  1  0
 10 12  2  0
  9 15  2  0
 10 15  1  0
 13 15  1  0
 11 16  2  0
 12 16  1  0
  6 17  2  0
 16 17  1  0
  7 18  2  0
 17 18  1  0
 14 19  1  0
  8 20  1  0
 19 21  2  0
 18 22  1  0
 21 23  1  0
 20 24  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 25 27  1  0
 26 28  2  0
 27 28  2  0
 13 29  1  0
 19 29  1  0
 20 29  1  0
 14 30  1  0
M  CHG  2  28  -1  31   1
M  END
> <Source_Id>
D00357

> <Synonyms>
Losartan potassium (JAN/USAN)
 Cozaar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Losartan potassium (JAN/USAN)

> <Canonical_Smiles>
[K+].CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3C4=NN=[N-]=N4

> <MMDid>
30482

> <Molecular_Formula>
C22H22ClKN6O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.11806861

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  3 11  1  0
  8 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  2  0
 14 15  1  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D00358

> <Synonyms>
Lidocaine (JP15/USP/INN)
 Dentipatch (TN)
 Xylocaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lidocaine (JP15/USP/INN)

> <Canonical_Smiles>
CCN(CC)CC(=Nc1c(C)cccc1C)O

> <MMDid>
30483

> <Molecular_Formula>
C14H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.173213

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  8  9  1  0
 14  2  1  1
 10 14  1  0
 11 14  1  0
 15  3  1  1
  5 15  1  0
 16  4  1  1
  6 16  1  0
  7 17  1  0
 10 17  2  0
 12 18  1  0
 13 18  1  0
 19  8  1  1
 12 19  1  0
 20  9  1  1
 16 20  1  0
 11 21  1  0
 13 22  1  0
 23 17  1  1
 20 23  1  0
 21 23  1  0
 15 24  1  0
 18 25  1  1
 22 26  2  0
 24 27  2  0
 19 28  1  0
 22 28  1  0
 21 29  1  1
 24 29  1  0
M  END
> <Source_Id>
D00359

> <Synonyms>
Lovastatin (USP/INN)
 MK-803
 ML-530B
 Mevacor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lovastatin (USP/INN)

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]12

> <MMDid>
30484

> <Molecular_Formula>
C24H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.256275

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
D00360

> <Synonyms>
Lindane (USP/INN)
 Kwell (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lindane (USP/INN)

> <Canonical_Smiles>
Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl

> <MMDid>
30485

> <Molecular_Formula>
C6H6Cl6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.86006626

$$$$

  SciTegic01210910592D

 49 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
 25 26  2  0
 27 31  2  0
 28 31  1  0
 29 31  1  0
 25 32  1  0
 30 32  2  0
 30 33  1  0
 27 34  1  0
 28 35  2  0
 29 36  1  0
 26 37  1  0
 33 37  2  0
 34 38  2  0
 35 38  1  0
 36 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 36 43  1  1
 37 44  1  0
 39 45  2  0
 39 46  1  0
 32 47  1  0
 38 47  1  0
M  CHG  4  21  -1  23  -1  48   1  49   1
M  END
> <Source_Id>
D00361

> <Synonyms>
Liotrix (USP)
 Thyrolar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Liotrix (USP)

> <Canonical_Smiles>
[Na+].[Na+].N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.N[C@H](Cc3cc(I)c(Oc4cc(I)c([O-])c(I)c4)c(I)c3)C(=O)[O-]

> <MMDid>
30486

> <Molecular_Formula>
C30H21I7N2Na2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
7

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1471.440609

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
 11 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
 11 15  1  0
 16  9  1  1
 17 12  1  1
 10 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 13 22  1  0
 16 23  1  0
 17 23  1  0
 14 24  1  0
 18 24  1  0
 19 24  1  0
 19 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
M  END
> <Source_Id>
D00362

> <Synonyms>
Lisinopril hydrate (JP15)
 Lisinopril (USP)
 Lisinopril dihydrate
 Prinivil (TN)
 Zestril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lisinopril hydrate (JP15)

> <Canonical_Smiles>
O.O.NCCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@@H]2C(=O)O

> <MMDid>
30487

> <Molecular_Formula>
C21H35N3O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.247502

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  4  8  1  0
  5  8  1  0
  6 10  1  0
  8 11  1  0
  9 11  2  0
  7 13  1  0
  9 13  1  0
 12 13  1  0
  9 14  1  0
 12 15  2  0
M  END
> <Source_Id>
D00363

> <Synonyms>
Lomustine (USAN/INN)
 CeeNU (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lomustine (USAN/INN)

> <Canonical_Smiles>
OC(=NC1CCCCC1)N(CCCl)N=O

> <MMDid>
30488

> <Molecular_Formula>
C9H16ClN3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.09310471

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  7 10  1  0
  4 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  9 13  1  0
 10 13  1  0
 14 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 14 18  2  0
 13 19  2  0
 15 19  1  0
 14 20  1  0
 15 21  1  0
M  END
> <Source_Id>
D00365

> <Synonyms>
Lorazepam (JP15/USP/INN)
 Ativan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorazepam (JP15/USP/INN)

> <Canonical_Smiles>
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3N=C1O

> <MMDid>
30489

> <Molecular_Formula>
C15H10Cl2N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.01193342

$$$$

  SciTegic01210910592D

 73 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  7 25  2  0
  8 25  1  0
 19 25  1  0
 11 26  2  0
 12 26  1  0
 20 26  1  0
 13 27  2  0
 14 27  1  0
 23 28  1  0
  9 29  1  0
 15 30  1  0
 20 31  1  0
 19 32  1  0
 21 33  1  0
 24 34  1  0
 10 35  1  0
 16 36  1  0
 21 37  1  0
 22 38  1  0
 28 39  1  0
 29 40  1  0
 30 41  1  0
 32 42  1  0
 31 43  1  0
 33 44  1  0
 35 45  1  0
 34 46  1  0
 17 47  1  0
 28 48  1  0
 36 49  2  0
 37 50  2  0
 38 51  2  0
 22 52  1  0
 40 52  2  0
 30 53  1  0
 42 53  2  0
 29 54  1  0
 45 54  2  0
 31 55  1  0
 39 55  2  0
 32 56  1  0
 43 56  2  0
 33 57  1  0
 41 57  2  0
 34 58  1  0
 44 58  2  0
 18 59  1  0
 35 59  1  0
 46 59  1  0
 27 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  0
 43 68  1  0
 44 69  1  0
 45 70  1  0
 46 71  2  0
 23 72  1  0
 24 73  1  0
 72 73  1  0
M  END
> <Source_Id>
D00366

> <Synonyms>
Lypressin (USP/INN)
 Diapid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lypressin (USP/INN)

> <Canonical_Smiles>
NCCCCC(N=C(O)C1CCCN1C(=O)C2CSSCC(N)C(=NC(Cc3ccc(O)cc3)C(=NC(Cc4ccccc4)C(=NC(CCC(=N)O)C(=NC(CC(=N)O)C(=N2)O)O)O)O)O)C(=NCC(=N)O)O

> <MMDid>
30490

> <Molecular_Formula>
C46H65N13O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.431709

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  3 13  2  0
  4 14  2  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 12 17  1  0
  9 18  1  0
 15 18  2  0
 10 19  1  0
 15 19  1  0
 16 19  1  0
 16 20  1  0
M  END
> <Source_Id>
D00367
DB00579

> <Synonyms>
Mazindol (JAN/USP/INN)
 Sanorex (TN)
Mazindol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Mazindol (JAN/USP/INN)

> <Canonical_Smiles>
OC1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4

> <MMDid>
30491

> <Molecular_Formula>
C16H13ClN2O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.07164071

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 10 14  1  0
 11 14  1  0
 12 17  1  0
 15 17  2  0
 13 18  1  0
 15 18  1  0
 15 19  1  0
 16 19  2  0
 14 20  2  0
 16 21  1  0
  1 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00368

> <Synonyms>
Mebendazole (JAN/USP/INN)
 Vermox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mebendazole (JAN/USP/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3)O

> <MMDid>
30492

> <Molecular_Formula>
C16H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.095692

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 10  2  0
  2 10  1  0
  9 10  1  0
  3 11  2  0
  4 11  1  0
  9 12  1  0
 12 13  1  0
  5 14  1  0
  6 15  1  0
 12 16  1  1
  7 17  1  0
  8 17  1  0
 11 17  1  0
 13 18  2  0
 13 19  1  0
M  END
> <Source_Id>
D00369

> <Synonyms>
Melphalan (JP15/USP/INN)
 Alkeran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melphalan (JP15/USP/INN)

> <Canonical_Smiles>
N[C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O

> <MMDid>
30493

> <Molecular_Formula>
C13H18Cl2N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.07453342

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 12 13  2  0
 10 14  1  0
 12 14  1  0
 15 16  1  0
 11 17  1  0
 14 18  2  0
 15 18  1  0
  1 19  1  0
 13 19  1  0
 16 19  1  0
 15 20  1  0
 16 21  2  0
M  END
> <Source_Id>
D00370
DB00231

> <Synonyms>
Temazepam (USP/INN)
 Restoril (TN)
Temazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Temazepam (USP/INN)

> <Canonical_Smiles>
CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
30494

> <Molecular_Formula>
C16H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06655571

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
M  END
> <Source_Id>
D00371

> <Synonyms>
Theophylline (JP15)
 Elixophyllin (TN)
 Quibron-t (TN)
 Theo-24 (TN)
 Theodur G (TN)
 Theolair (TN)
 Uniphyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Theophylline (JP15)

> <Canonical_Smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O

> <MMDid>
30495

> <Molecular_Formula>
C7H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.064726

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
  6 11  2  0
  9 11  1  0
  7 12  1  0
 10 12  2  0
  8 13  1  0
 10 13  1  0
  5 14  1  0
  6 14  1  0
M  END
> <Source_Id>
D00372
DB00730

> <Synonyms>
Tiabendazole (JAN/INN)
 Thiabendazole (USP)
 Mintezol (TN)
Thiabendazole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tiabendazole (JAN/INN)

> <Canonical_Smiles>
c1ccc2[nH]c(nc2c1)c3cscn3

> <MMDid>
30496

> <Molecular_Formula>
C10H7N3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.036068

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 13  1  0
 12 14  1  0
  7 16  1  0
 12 16  1  0
 10 17  1  0
 15 17  2  0
  8 18  2  0
 15 19  1  0
  9 20  2  0
 18 20  1  0
 11 21  1  0
 19 21  2  0
  1 22  1  0
 13 22  1  0
 16 22  1  0
 14 23  1  0
 18 23  1  0
 19 23  1  0
  2 24  1  0
 17 24  1  0
 20 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D00373
DB00679

> <Synonyms>
Thioridazine (USP/INN)
 Mellaril-S (TN)
Thioridazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Thioridazine (USP/INN)

> <Canonical_Smiles>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <MMDid>
30497

> <Molecular_Formula>
C21H26N2S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.15374

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  6  8  1  0
  5  9  1  0
 10 11  2  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
 10 18  1  0
 17 18  2  0
  8 19  2  0
  7 20  2  0
 19 20  1  0
 17 21  1  0
 19 21  1  0
  9 22  2  0
 20 22  1  0
 11 23  1  0
 21 23  2  0
  1 24  1  0
  2 24  1  0
  3 25  1  0
 13 25  1  0
 14 25  1  0
 12 26  1  0
 15 26  1  0
 16 26  1  0
 22 29  1  0
 23 29  1  0
 18 30  1  0
 24 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
D00374
DB01623

> <Synonyms>
Tiotixene (JAN)
 Thiothixene (USP)
 Navane (TN)
Thiothixene

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tiotixene (JAN)

> <Canonical_Smiles>
CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN4CCN(C)CC4)\c2c1

> <MMDid>
30498

> <Molecular_Formula>
C23H29N3O2S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.170119

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
  3 12  1  0
  9 12  1  0
 10 12  1  0
 11 13  2  0
 12 13  1  0
  2 14  1  0
 10 14  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
M  END
> <Source_Id>
D00375

> <Synonyms>
Mephenytoin (USP/INN)
 Mesantoin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mephenytoin (USP/INN)

> <Canonical_Smiles>
CCC1(N=C(O)N(C)C1=O)c2ccccc2

> <MMDid>
30499

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  2  9  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  7 12  1  0
  8 13  1  0
  5 14  1  0
  7 14  1  0
  6 15  1  0
  8 15  1  0
M  END
> <Source_Id>
D00376

> <Synonyms>
Meprobamate (JAN/USP/INN)
 Equanil (TN)
 Miltown (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meprobamate (JAN/USP/INN)

> <Canonical_Smiles>
CCCC(C)(COC(=N)O)COC(=N)O

> <MMDid>
30500

> <Molecular_Formula>
C9H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.126658

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  END
> <Source_Id>
D00377
DB00244

> <Synonyms>
Mesalazine (JAN/INN)
 Mesalamine (USP)
 Asacol (TN)
 Iialda (TN)
 Pentasa (TN)
 Rowasa (TN)
Mesalazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Mesalazine (JAN/INN)

> <Canonical_Smiles>
Nc1ccc(O)c(c1)C(=O)O

> <MMDid>
30501

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  8 14  1  0
 13 14  1  0
 11 15  2  0
 12 16  2  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
 10 18  1  1
  6 19  1  0
  7 19  1  0
  9 20  1  0
 12 20  1  0
 15 21  1  0
 16 21  1  0
 25 27  1  0
 26 28  1  0
 29 31  1  0
 30 31  1  0
 32 33  1  0
 22 34  1  0
 23 34  1  0
 24 34  1  0
 29 35  1  0
 34 35  1  0
 32 36  2  0
 33 37  2  0
 25 38  1  0
 26 38  1  0
 32 38  1  0
 31 39  1  1
 27 40  1  0
 28 40  1  0
 30 41  1  0
 33 41  1  0
 36 42  1  0
 37 42  1  0
M  END
> <Source_Id>
D00378

> <Synonyms>
Timolol (USAN)
 Timolol hemihydrate
 Betimol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timolol (USAN)

> <Canonical_Smiles>
O.CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2.CC(C)(C)NC[C@@H](O)COc3nsnc3N4CCOCC4

> <MMDid>
30502

> <Molecular_Formula>
C26H50N8O7S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.324389

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  1  0
  1 12  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 14 15  2  0
 14 16  1  0
 10 17  1  0
 11 17  1  0
 15 17  1  0
 14 18  1  0
 13 21  1  0
 16 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D00379

> <Synonyms>
Tolazamide (JP15/USP/INN)
 Tolinase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolazamide (JP15/USP/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=NN2CCCCCC2)O

> <MMDid>
30503

> <Molecular_Formula>
C14H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.130363

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  2 10  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  9 13  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 11 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D00380

> <Synonyms>
Tolbutamide (JP15/USP/INN)
 Orinase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolbutamide (JP15/USP/INN)

> <Canonical_Smiles>
CCCCN=C(O)NS(=O)(=O)c1ccc(C)cc1

> <MMDid>
30504

> <Molecular_Formula>
C12H18N2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.103814

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  5 12  1  0
  9 12  2  0
  6 13  2  0
  9 13  1  0
  7 14  1  0
 10 15  2  0
 14 15  1  0
  8 17  1  0
 10 17  1  0
 11 18  1  0
 16 18  2  0
 13 19  1  0
 14 19  2  0
 16 20  1  0
 16 21  1  0
 15 24  1  0
 20 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D00382

> <Synonyms>
Torasemide (JAN/INN)
 Torsemide (USP)
 Demadex (TN)
 Luprac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Torasemide (JAN/INN)

> <Canonical_Smiles>
CC(C)N=C(O)NS(=O)(=O)C1=CNC=CC1=Nc2cccc(C)c2

> <MMDid>
30505

> <Molecular_Formula>
C16H20N4O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.125612

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 16  2  1  1
  9 17  2  0
 10 17  1  0
 13 17  1  0
 18 11  1  1
 15 18  1  0
 19 14  1  1
 20 12  1  1
 18 20  1  0
 15 21  1  0
 16 22  1  0
 21 23  1  1
 19 24  1  0
 16 25  1  0
 19 25  1  0
 20 26  1  0
 21 26  1  0
 22 26  1  0
 22 27  2  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
  3 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D00383

> <Synonyms>
Trandolapril (JAN/INN)
 Mavik (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trandolapril (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H]3CCCC[C@H]3C[C@@H]2C(=O)O

> <MMDid>
30506

> <Molecular_Formula>
C24H34N2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.246773

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 12  2  0
  4 13  1  0
  6 13  1  0
  5 14  1  0
  7 14  1  0
  8 15  1  0
  9 15  1  0
M  END
> <Source_Id>
D00384

> <Synonyms>
Triacetin (USP/INN)
 Enzactin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triacetin (USP/INN)

> <Canonical_Smiles>
CC(=O)OCC(COC(=O)C)OC(=O)C

> <MMDid>
30507

> <Molecular_Formula>
C9H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.07904

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  3 11  1  0
  7 11  2  0
  5 12  1  0
  7 12  1  0
 13  4  1  1
 14  8  1  1
 13 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 18  1  1  1
  6 18  1  0
 11 18  1  0
 19  2  1  1
  9 19  1  0
 14 19  1  0
 13 20  1  0
 16 20  1  0
 18 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 20 22  1  1
 10 23  1  0
 12 24  2  0
 15 25  1  1
 16 26  1  1
 17 27  2  0
 21 28  1  1
M  END
> <Source_Id>
D00385

> <Synonyms>
Triamcinolone (JP15/USP/INN)
 Kenacort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triamcinolone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1C[C@H](O)[C@]2(O)C(=O)CO

> <MMDid>
30508

> <Molecular_Formula>
C21H27FO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1791682

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  9 13  2  0
 10 14  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 11 17  2  0
 10 18  1  0
 12 18  1  0
 11 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D00386

> <Synonyms>
Triamterene (JP15/USP/INN)
 Dyrenium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triamterene (JP15/USP/INN)

> <Canonical_Smiles>
NC1=C2N=C(C(=N)N=C2NC(=N)N1)c3ccccc3

> <MMDid>
30509

> <Molecular_Formula>
C12H11N7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.107593

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  6 11  1  0
  8 11  2  0
  4 12  2  0
  8 13  1  0
  5 14  2  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
  9 16  1  0
 12 17  1  0
 13 17  1  0
 11 18  1  0
 14 19  1  0
  9 20  1  0
 17 20  2  0
 10 21  2  0
 16 22  2  0
 21 22  1  0
 10 23  1  0
 15 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D00387
DB00897

> <Synonyms>
Triazolam (JAN/USP/INN)
 Halcion (TN)
Triazolam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Triazolam (JAN/USP/INN)

> <Canonical_Smiles>
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12

> <MMDid>
30510

> <Molecular_Formula>
C17H12Cl2N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.04390142

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  2   6  -1  11   1
M  END
> <Source_Id>
D00388

> <Synonyms>
Triclofos sodium (JP15/USAN)
 Tricloryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triclofos sodium (JP15/USAN)

> <Canonical_Smiles>
[Na+].OP(=O)([O-])OCC(Cl)(Cl)Cl

> <MMDid>
30511

> <Molecular_Formula>
C2H3Cl3NaO4P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.87322513

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  4 13  1  0
 12 13  2  0
  6 14  1  0
 12 14  1  0
 15  5  1  1
 16  7  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
 18  1  1  1
  9 18  1  0
 13 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 17 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  0
M  END
> <Source_Id>
D00389

> <Synonyms>
Metandienone (INN)
 Methandrostenolone
 Dianabol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metandienone (INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30512

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  5 10  1  0
  5 11  1  0
  8 13  1  0
 12 13  2  0
  6 14  2  0
 12 15  1  0
  7 16  2  0
 14 16  1  0
  9 17  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  2 22  1  0
 10 22  1  0
 11 23  1  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D00390
DB00508

> <Synonyms>
Triflupromazine (USP/INN)
 Vesprin (TN)
Triflupromazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Triflupromazine (USP/INN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F

> <MMDid>
30513

> <Molecular_Formula>
C18H19F3N2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.1221036

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  1  5  1  0
  6  3  1  1
  5  6  1  0
  1  7  1  0
  4  8  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  2  0
  9 14  1  0
  2 15  1  0
  7 15  1  1
  9 15  1  0
  3 16  1  0
  5 17  1  1
  8 18  1  0
  9 19  2  0
  6 20  1  0
  7 20  1  0
M  END
> <Source_Id>
D00391

> <Synonyms>
Trifluridine (USP/INN)
 Viroptic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trifluridine (USP/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=C(C(=NC2=O)O)C(F)(F)F

> <MMDid>
30514

> <Molecular_Formula>
C10H11F3N2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.0620076

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6 10  1  0
M  END
> <Source_Id>
D00392
DB00347

> <Synonyms>
Trimethadione (JP15/INN)
 Tridione (TN)
Trimethadione

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Trimethadione (JP15/INN)

> <Canonical_Smiles>
CN1C(=O)OC(C)(C)C1=O

> <MMDid>
30515

> <Molecular_Formula>
C6H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.058244

$$$$

  SciTegic01210910592D

 10 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  7  1  0
  2  7  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  5  8  1  0
  2  9  1  0
  4  9  1  0
  6  9  1  0
  3 10  1  0
  5 10  1  0
  6 10  1  0
M  END
> <Source_Id>
D00393

> <Synonyms>
Hexamine (JAN)
 Methenamine (USP/INN)
 Hexamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexamine (JAN)

> <Canonical_Smiles>
C1N2CN3CN(CN1C3)C2

> <MMDid>
30516

> <Molecular_Formula>
C6H12N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.106196

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  1 16  1  0
 14 16  1  0
 15 16  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 13 18  1  0
 10 19  2  0
 17 19  1  0
 11 20  2  0
 18 20  1  0
  2 21  1  0
  3 21  1  0
 14 21  1  0
 15 22  1  0
 19 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D00394
DB00726

> <Synonyms>
Trimipramine (USAN/INN)
Trimipramine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Trimipramine (USAN/INN)

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13

> <MMDid>
30517

> <Molecular_Formula>
C20H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.209598

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 13  1  0
  2 14  1  0
 13 14  1  0
  3 15  1  0
  5 16  2  0
  6 16  1  0
 11 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  1  0
 15 18  2  0
 11 19  1  0
 13 20  2  0
 15 20  1  0
 14 21  2  0
 18 21  1  0
 19 22  1  0
  4 24  1  0
 10 24  1  0
 12 24  1  0
 22 25  2  0
 23 25  1  0
 20 26  1  0
 22 27  1  0
 23 28  2  0
 12 29  1  0
 17 29  1  0
 21 30  1  0
 24 30  1  0
 19 31  1  0
 23 31  1  0
M  END
> <Source_Id>
D00395

> <Synonyms>
Troglitazone (JAN/USAN/INN)
 Rezulin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Troglitazone (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)N=C4O)cc3)CCc2c(C)c1O

> <MMDid>
30518

> <Molecular_Formula>
C24H27NO5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.160995

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
  6 15  2  0
  7 15  1  0
 13 16  1  0
 15 16  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
  2 19  1  0
 12 19  1  0
 17 19  1  0
 13 20  1  0
 17 21  2  0
M  END
> <Source_Id>
D00397
DB00809

> <Synonyms>
Tropicamide (JP15/USP/INN)
 Mydriacyl (TN)
Tropicamide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tropicamide (JP15/USP/INN)

> <Canonical_Smiles>
CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2

> <MMDid>
30519

> <Molecular_Formula>
C17H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.152478

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  7  1  0
  2  7  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
  8 14  1  1
 13 15  2  0
  5 16  2  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 11 18  2  0
 13 18  1  0
  5 19  1  0
  6 19  1  0
 10 19  1  0
 11 20  1  0
 12 21  2  0
  3 22  1  0
  6 22  1  0
  4 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D00398

> <Synonyms>
Valaciclovir hydrochloride (JAN)
 Valacyclovir hydrochloride (USAN)
 Valtrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valaciclovir hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)[C@@H](N)C(=O)OCCOCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
30520

> <Molecular_Formula>
C13H21ClN6O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.13128171

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
 11 13  1  0
 12 14  2  0
  2 16  1  0
  3 16  1  0
 11 17  2  0
 12 17  1  0
 15 17  1  0
 13 18  2  0
 14 18  1  0
  8 19  2  0
 18 19  1  0
  9 20  2  0
 19 20  1  0
 10 21  1  0
 22 16  1  1
 20 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 28  1  0
 15 29  1  0
 21 29  1  0
 22 29  1  0
 21 30  2  0
 24 31  2  0
 24 32  1  0
M  END
> <Source_Id>
D00400

> <Synonyms>
Valsartan (JAN/USAN/INN)
 Diovan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valsartan (JAN/USAN/INN)

> <Canonical_Smiles>
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@H](C(C)C)C(=O)O

> <MMDid>
30521

> <Molecular_Formula>
C24H29N5O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.22704

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  1  6  1  0
  3  6  1  0
  4  6  1  0
  4  7  1  0
M  END
> <Source_Id>
D00401

> <Synonyms>
Thiamazole (JP15/INN)
 Methimazole (USP)
 Tapazole (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamazole (JP15/INN)

> <Canonical_Smiles>
Cn1ccnc1S

> <MMDid>
30522

> <Molecular_Formula>
C4H6N2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.025169

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5 10  2  0
  9 10  1  0
 11 12  2  0
  8 13  1  0
 11 14  1  0
  1 15  1  0
  9 15  1  0
  6 16  1  0
 10 16  1  0
  7 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D00402

> <Synonyms>
Methocarbamol (JAN/USP/INN)
 Delaxin (TN)
 Robaxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methocarbamol (JAN/USP/INN)

> <Canonical_Smiles>
COc1ccccc1OCC(O)COC(=N)O

> <MMDid>
30523

> <Molecular_Formula>
C11H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.095024

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 14  1  1  1
 12 14  1  0
 13 14  1  0
  9 15  1  0
 11 15  2  0
  7 16  2  0
 11 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 12 20  1  0
 13 21  1  0
 16 21  1  0
 17 21  1  0
  4 22  1  0
 15 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D00403
D06474

> <Synonyms>
Levomepromazine (USAN/INN)
 Levoprome (TN)
Methotrimeprazine (USP)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Levomepromazine (USAN/INN)

> <Canonical_Smiles>
COc1ccc2Sc3ccccc3N(C[C@@H](C)CN(C)C)c2c1

> <MMDid>
30524

> <Molecular_Formula>
C19H24N2OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.160934

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
  1 12  1  0
  8 12  1  0
  9 12  1  0
 11 12  1  0
  2 13  1  0
 10 13  1  0
 11 13  1  0
 10 14  2  0
 11 15  2  0
M  END
> <Source_Id>
D00404
DB05246

> <Synonyms>
Methsuximide (USP)
 Mesuximide (INN)
 Celontin (TN)
Methsuximide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Methsuximide (USP)

> <Canonical_Smiles>
CN1C(=O)CC(C)(C1=O)c2ccccc2

> <MMDid>
30525

> <Molecular_Formula>
C12H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.094629

$$$$

  SciTegic01210910592D

 33 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
 10  1  1  1
  5 10  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 17 18  2  0
 17 21  1  0
 19 21  2  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 22 23  2  0
 25 16  1  1
 20 25  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
M  END
> <Source_Id>
D00405

> <Synonyms>
Methyldopa hydrate (JP15)
 Methyldopa (USP)
 Aldomet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyldopa hydrate (JP15)

> <Canonical_Smiles>
O.O.O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc2ccc(O)c(O)c2)C(=O)O

> <MMDid>
30526

> <Molecular_Formula>
C20H32N2O11

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.200613

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  1 16  1  0
  6 17  1  1
  7 18  1  1
  4 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D00406

> <Synonyms>
Vidarabine (USP)
 Vidarabine monohydrate
 Vira-A (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vidarabine (USP)

> <Canonical_Smiles>
O.Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O

> <MMDid>
30527

> <Molecular_Formula>
C10H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.10732

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  1  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  1  0
 14  8  1  1
 15  5  1  1
 14 15  1  0
  9 16  2  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 19 14  1  1
 17 19  1  0
 20  2  1  1
  6 20  1  0
 16 20  1  0
 19 20  1  0
 21  3  1  1
 10 21  1  0
 15 21  1  0
  7 22  1  0
 18 22  1  0
 21 22  1  0
 11 23  1  0
 13 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
M  END
> <Source_Id>
D00407

> <Synonyms>
Methylprednisolone (JP15/USP/INN)
 Medrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
30528

> <Molecular_Formula>
C22H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.209325

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  4 13  1  0
 12 13  2  0
  6 14  1  0
 12 14  1  0
 15  5  1  1
 16  7  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
 18  1  1  1
  9 18  1  0
 13 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 17 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  0
M  END
> <Source_Id>
D00408

> <Synonyms>
Methyltestosterone (JP15/USP/INN)
 Android (TN)
 Testred (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyltestosterone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30529

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  5  1  0
  4  6  2  0
  4  7  1  0
  5  7  2  0
  2  8  1  0
  5  8  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Source_Id>
D00409

> <Synonyms>
Metronidazole (JP15/USP/INN)
 Flagyl (TN)
 Metrogel-vaginal (TN)
 Noritate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metronidazole (JP15/USP/INN)

> <Canonical_Smiles>
Cc1ncc(N(=O)=O)n1CCO

> <MMDid>
30530

> <Molecular_Formula>
C6H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.064392

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  2  0
 14 15  2  0
  1 20  1  0
  8 20  2  0
 12 21  1  0
 16 21  1  0
 13 22  1  0
 17 22  2  0
 16 23  1  0
 19 23  2  0
 14 24  1  0
 18 24  2  0
  9 25  1  0
 10 25  1  0
 18 26  1  0
 23 26  1  0
 15 27  1  0
 26 27  2  0
 17 28  1  0
 21 28  2  0
 11 29  2  0
 20 29  1  0
 22 30  1  0
 24 32  1  0
 31 32  2  0
 30 33  2  0
  2 34  1  0
 19 34  1  0
 27 34  1  0
 30 35  1  0
 31 36  1  0
  3 39  1  0
 28 39  1  0
 25 40  1  0
 31 40  1  0
 29 41  1  0
 33 41  1  0
 37 41  2  0
 38 41  2  0
M  END
> <Source_Id>
D00411

> <Synonyms>
Zafirlukast (JAN/USAN/INN)
 Accolate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zafirlukast (JAN/USAN/INN)

> <Canonical_Smiles>
COc1cc(ccc1Cc2cn(C)c3ccc(cc23)N=C(O)OC4CCCC4)C(=NS(=O)(=O)c5ccccc5C)O

> <MMDid>
30531

> <Molecular_Formula>
C31H33N3O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.209008

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  6  1  0
  6  5  1  1
  3  7  1  0
  2  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  4 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  0
  9 14  1  0
  6 15  1  0
  8 15  1  0
M  END
> <Source_Id>
D00412

> <Synonyms>
Zalcitabine (JAN/USP/INN)
 Hivid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zalcitabine (JAN/USP/INN)

> <Canonical_Smiles>
OC[C@H]1CC[C@H](O1)N2C=CC(=N)N=C2O

> <MMDid>
30532

> <Molecular_Formula>
C9H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.095692

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 12  2  0
 10 12  1  0
  6 13  1  1
 11 14  2  0
 13 14  2  0
  3 15  1  0
  8 15  1  1
 10 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  2  0
  7 19  1  0
  8 19  1  0
M  CHG  2  11  -1  14   1
M  END
> <Source_Id>
D00413

> <Synonyms>
Zidovudine (JAN/USP/INN)
 Retrovir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zidovudine (JAN/USP/INN)

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C1O

> <MMDid>
30533

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  4  8  2  0
  6  8  1  0
  5  9  2  0
  8  9  1  0
  6 10  2  0
  7 10  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
  9 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D00414

> <Synonyms>
Zileuton (USP/INN)
 Zyflo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zileuton (USP/INN)

> <Canonical_Smiles>
CC(N(O)C(=N)O)c1cc2ccccc2s1

> <MMDid>
30534

> <Molecular_Formula>
C11H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.061949

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 11  1  0
  7 11  1  0
  8 11  2  0
  5 12  1  0
  9 12  2  0
 13  7  1  1
 10 13  1  0
  8 14  1  0
 12 14  1  0
  4 15  1  0
 14 15  2  0
  9 17  1  0
 15 17  1  0
 13 18  1  0
 16 18  2  0
  1 19  1  0
  2 19  1  0
  6 19  1  0
 16 20  1  0
 10 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D00415

> <Synonyms>
Zolmitriptan (JAN/USAN/INN)
 Zomig (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zolmitriptan (JAN/USAN/INN)

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=N3)O)cc12

> <MMDid>
30535

> <Molecular_Formula>
C16H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.163377

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  2  9  2  0
  3  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
  7 13  3  0
  4 14  2  0
  5 14  1  0
  8 15  1  0
 12 15  2  0
 12 16  1  0
M  END
> <Source_Id>
D00417

> <Synonyms>
Milrinone (JAN/USAN/INN)
 Milrila (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milrinone (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1nc(O)c(cc1c2ccncc2)C#N

> <MMDid>
30536

> <Molecular_Formula>
C12H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.074562

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  6  8  2  0
  7 10  1  0
  9 11  2  0
  8 12  1  0
  9 12  1  0
  4 13  1  0
  5 13  1  0
  8 13  1  0
  7 14  2  0
  9 14  1  0
 14 15  2  0
M  END
> <Source_Id>
D00418

> <Synonyms>
Minoxidil (USP/INN)
 Loniten (TN)
 Riup (TN)
 Rogaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minoxidil (USP/INN)

> <Canonical_Smiles>
NC1=N(=O)C(=N)NC(=C1)N2CCCCC2

> <MMDid>
30537

> <Molecular_Formula>
C9H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.12766

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
 10 12  2  0
  9 13  1  0
  5 14  1  0
 10 15  1  0
 17 11  1  1
 18 12  1  1
 17 18  1  0
 16 19  1  0
 17 19  1  0
 16 20  1  0
 18 20  1  0
 13 21  1  0
  2 22  1  0
 14 22  1  0
 15 22  1  0
 19 23  2  0
 20 24  1  1
 21 25  2  0
 22 26  1  0
  3 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D00419

> <Synonyms>
Misoprostol (JAN/USAN/INN)
 Cytotec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Misoprostol (JAN/USAN/INN)

> <Canonical_Smiles>
CCCCC(C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC

> <MMDid>
30538

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
  9 13  1  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
M  END
> <Source_Id>
D00420
DB00648

> <Synonyms>
Mitotane (JAN/USP/INN)
 Lysodren (TN)
Mitotane

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Mitotane (JAN/USP/INN)

> <Canonical_Smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl

> <MMDid>
30539

> <Molecular_Formula>
C14H10Cl4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.95366084

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  1  0
 12 13  1  0
 15  2  1  1
  8 16  2  0
  9 16  1  0
 12 16  1  0
 17 10  1  1
 14 17  1  0
 18 13  1  1
 19 11  1  1
 17 19  1  0
 14 20  1  0
 15 21  1  0
 20 22  1  1
 18 23  1  0
 15 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  1  0
 21 25  1  0
 21 26  2  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
  3 30  1  0
 23 30  1  0
M  END
> <Source_Id>
D00421

> <Synonyms>
Ramipril (USP/INN)
 Altace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ramipril (USP/INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C(=O)O

> <MMDid>
30540

> <Molecular_Formula>
C23H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.231123

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  4 11  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
  9 13  2  0
  1 14  1  0
 13 14  1  0
  6 15  1  0
 13 15  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 11 20  1  0
 12 20  1  0
  7 21  1  0
 10 21  1  0
M  END
> <Source_Id>
D00422

> <Synonyms>
Ranitidine (USAN/INN)
 Ranitidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranitidine (USAN/INN)

> <Canonical_Smiles>
CN\C(=C/N(=O)=O)\NCCSCc1oc(CN(C)C)cc1

> <MMDid>
30541

> <Molecular_Formula>
C13H22N4O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.141262

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  2 10  2  0
  7 10  1  0
  7 11  2  0
  2 12  1  0
  8 12  1  1
 11 12  1  0
  1 13  1  0
  4 14  1  1
  5 15  1  1
  6 16  2  0
  3 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D00423

> <Synonyms>
Ribavirin (JAN/USP/INN)
 Copegus (TN)
 Rebetol (TN)
 Ribasphere (TN)
 Virazole (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ribavirin (JAN/USP/INN)

> <Canonical_Smiles>
NC(=O)c1ncn(n1)[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O

> <MMDid>
30542

> <Molecular_Formula>
C8H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.080771

$$$$

  SciTegic01210910592D

 61 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  2  0
 12 14  1  0
 16 18  1  0
 17 19  1  0
 15 20  2  0
  1 22  1  0
  2 22  1  0
 21 22  1  0
 23  3  1  1
 13 23  1  0
  4 24  1  0
 14 24  2  0
 25  5  1  1
 26  6  1  1
 27  7  1  1
  8 28  1  0
  9 29  1  0
 15 30  1  0
 25 30  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 23 37  1  0
 26 37  1  0
 26 38  1  0
 27 38  1  0
 28 39  2  0
 32 39  1  0
 32 40  1  0
 36 40  1  0
 25 41  1  0
 27 41  1  0
 28 42  1  0
 33 42  2  0
 33 43  1  0
 24 44  1  0
 45 10  1  1
 43 45  1  0
 16 46  1  0
 17 46  1  0
 36 47  1  0
 44 47  2  0
 34 48  2  0
 46 48  1  0
 35 49  1  0
 46 49  1  0
 18 50  1  0
 19 50  1  0
 21 50  1  0
 29 51  2  0
 37 52  1  1
 38 53  1  1
 39 54  1  0
 40 55  2  0
 43 56  2  0
 44 57  1  0
 11 58  1  0
 30 58  1  1
 20 59  1  0
 45 59  1  0
 29 60  1  0
 41 60  1  1
 42 61  1  0
 45 61  1  0
M  END
> <Source_Id>
D00424

> <Synonyms>
Rifabutin (JAN/USP/INN)
 Mycobutin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifabutin (JAN/USP/INN)

> <Canonical_Smiles>
CO[C@@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)\C

> <MMDid>
30543

> <Molecular_Formula>
C46H62N4O11

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.441511

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  7  8  1  0
  1 11  1  0
  3 11  1  0
  4 12  1  0
  5 12  1  0
  9 12  2  0
  7 13  2  0
  9 13  1  0
  6 14  1  0
 10 14  2  0
 13 14  1  0
  8 15  2  0
 10 15  1  0
 11 16  2  0
  2 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D00425
DB00461

> <Synonyms>
Nabumetone (JAN/USP/INN)
 Relafen (TN)
Nabumetone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Nabumetone (JAN/USP/INN)

> <Canonical_Smiles>
COc1ccc2cc(CCC(=O)C)ccc2c1

> <MMDid>
30544

> <Molecular_Formula>
C15H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.11503

$$$$

  SciTegic01210910592D

 50 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  1 24  1  0
  2 24  1  0
  3 25  1  0
  4 25  1  0
 12 26  2  0
 13 26  1  0
 16 26  1  0
 14 27  2  0
 15 27  1  0
 17 27  1  0
 28 16  1  1
 18 28  1  0
 20 29  1  0
 22 29  2  0
 19 30  2  0
 21 30  1  0
 31 17  1  1
 18 32  1  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
 25 35  1  0
 19 38  1  0
 23 38  2  0
 28 39  1  0
 34 39  2  0
 29 40  1  0
 35 40  2  0
 31 41  1  0
 37 41  2  0
 33 42  1  1
 36 42  2  0
  5 43  1  0
 20 43  1  0
 36 43  1  0
 32 44  1  1
 34 45  1  0
 36 46  1  0
 37 47  1  0
 21 48  1  0
 37 48  1  0
 22 49  1  0
 35 49  1  0
 23 50  1  0
 30 50  1  0
M  END
> <Source_Id>
D00427

> <Synonyms>
Ritonavir (JAN/USAN/INN)
 Norvir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ritonavir (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)[C@@H](N=C(O)N(C)Cc1csc(n1)C(C)C)C(=N[C@@H](C[C@@H](O)[C@@H](Cc2ccccc2)N=C(O)OCc3cncs3)Cc4ccccc4)O

> <MMDid>
30545

> <Molecular_Formula>
C37H48N6O5S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.312761

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 12 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D00428
DB01399

> <Synonyms>
Sasapyrine (JAN)
 Salsalate (USP/INN)
 Disalcid (TN)
Salsalate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sasapyrine (JAN)

> <Canonical_Smiles>
OC(=O)c1ccccc1OC(=O)c2ccccc2O

> <MMDid>
30546

> <Molecular_Formula>
C14H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.052825

$$$$

  SciTegic01210910592D

 49 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 17 18  2  0
 11 24  2  0
 12 24  1  0
 19 24  1  0
 13 25  2  0
 17 25  1  0
 26 14  1  1
 20 26  1  0
 27 15  1  1
 22 27  1  0
 26 27  1  0
 16 28  2  0
 25 28  1  0
 18 29  1  0
 30 19  1  1
 31 21  1  1
 20 32  1  0
 23 33  1  0
 30 33  1  0
 21 34  1  0
 29 35  1  0
 31 36  1  0
 32 37  1  1
  1 38  1  0
  2 38  1  0
  3 38  1  0
 34 39  2  0
 28 40  1  0
 29 40  2  0
 30 41  1  0
 36 41  2  0
 31 42  1  0
 35 42  1  0
 37 43  2  0
 38 43  1  0
 22 44  1  0
 23 44  1  0
 32 44  1  0
 33 45  1  1
 34 46  1  0
 35 47  2  0
 36 48  1  0
 37 49  1  0
M  END
> <Source_Id>
D00429

> <Synonyms>
Saquinavir (JAN/USP/INN)
 Fortovase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saquinavir (JAN/USP/INN)

> <Canonical_Smiles>
CC(C)(C)N=C(O)[C@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@@H](Cc3ccccc3)N=C(O)[C@@H](CC(=N)O)NC(=O)c4ccc5ccccc5n4

> <MMDid>
30547

> <Molecular_Formula>
C38H50N6O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.384269

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  7 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  END
> <Source_Id>
D00430

> <Synonyms>
Secobarbital (USP/INN)
 Seconal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Secobarbital (USP/INN)

> <Canonical_Smiles>
CCCC(C)C1(CC=C)C(=NC(=O)N=C1O)O

> <MMDid>
30548

> <Molecular_Formula>
C12H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.131743

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  7 11  2  0
  8 12  1  0
  8 13  2  0
 11 13  1  0
  6 14  2  0
  9 14  1  0
  7 15  1  0
 12 15  2  0
 11 16  1  0
 12 17  1  0
 10 19  1  0
 13 19  1  0
 10 20  1  0
 14 20  1  0
 16 20  1  0
 16 21  2  0
 15 24  1  0
 18 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D00431
DB00524

> <Synonyms>
Metolazone (JAN/USP/INN)
 Zaroxolyn (TN)
Metolazone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Metolazone (JAN/USP/INN)

> <Canonical_Smiles>
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N

> <MMDid>
30549

> <Molecular_Formula>
C16H16ClN3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.06009071

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5 11  1  0
  7 11  1  0
  9 12  1  0
 10 12  1  0
  8 13  1  0
 11 13  2  0
  7 14  1  0
  8 15  1  0
 14 15  1  0
  6 16  2  0
 13 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
  9 18  1  0
 17 18  1  0
 12 19  1  0
 14 20  1  1
 15 21  1  1
 10 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00432

> <Synonyms>
Nadolol (JP15/USP/INN)
 Corgard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nadolol (JP15/USP/INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cccc2C[C@H](O)[C@H](O)Cc12

> <MMDid>
30550

> <Molecular_Formula>
C17H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.194009

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ag  0  3
  2  4  1  0
  3  5  2  0
  1  6  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  8 11  1  0
  6 12  1  0
 10 12  2  0
  7 13  2  0
 10 13  1  0
 10 14  1  0
  9 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  CHG  2  14  -1  18   1
M  END
> <Source_Id>
D00433
DB05245

> <Synonyms>
Sulfadiazine silver (JP15)
 Sulfadiazine, silver (USP)
 Silvadene (TN)
Silver sulfadiazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sulfadiazine silver (JP15)

> <Canonical_Smiles>
[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c2ncccn2

> <MMDid>
30551

> <Molecular_Formula>
C10H9AgN4O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
1

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.949715

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  9 10  1  0
 15  2  1  1
 11 15  1  0
 12 15  1  0
 16  3  1  1
  7 16  1  0
  8 17  1  0
 11 17  2  0
 13 18  1  0
 14 18  1  0
 19  9  1  1
 13 19  1  0
 20 10  1  1
 16 20  1  0
 12 21  1  0
 14 22  1  0
 23 17  1  1
 20 23  1  0
 21 23  1  0
  4 25  1  0
  5 25  1  0
  6 25  1  0
 24 25  1  0
 18 26  1  1
 22 27  2  0
 24 28  2  0
 19 29  1  0
 22 29  1  0
 21 30  1  1
 24 30  1  0
M  END
> <Source_Id>
D00434

> <Synonyms>
Simvastatin (JAN/USP/INN)
 MK-733
 Zocor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Simvastatin (JAN/USP/INN)

> <Canonical_Smiles>
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]12

> <MMDid>
30552

> <Molecular_Formula>
C25H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.271925

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  7  1  0
  6  8  2  0
  1  9  1  0
  6  9  1  0
  4 10  1  0
  5 10  1  0
  3 11  1  0
  9 12  2  0
 11 13  2  0
 12 14  1  0
 11 15  1  0
  7 16  2  0
 13 16  1  0
  8 17  1  0
 14 17  2  0
 12 18  1  0
 15 18  2  0
 10 19  1  0
 13 19  1  0
 14 19  1  0
 15 20  1  0
M  END
> <Source_Id>
D00435

> <Synonyms>
Nevirapine (JAN/USP/INN)
 Viramune (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nevirapine (JAN/USP/INN)

> <Canonical_Smiles>
Cc1ccnc2N(C3CC3)c4ncccc4C(=Nc12)O

> <MMDid>
30553

> <Molecular_Formula>
C15H14N4O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.116761

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
 10 11  2  0
  4 12  1  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 13 16  2  0
  8 17  1  0
 12 18  1  0
 13 19  1  0
 17 20  2  0
 17 21  2  0
M  END
> <Source_Id>
D00436

> <Synonyms>
Niclosamide (USAN/INN)
 Niclocide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Niclosamide (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1ccc(cc1Cl)N(=O)=O)c2cc(Cl)ccc2O

> <MMDid>
30554

> <Molecular_Formula>
C13H8Cl2N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.98611342

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2 10  1  0
  7 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 13 15  1  0
 14 15  1  0
 13 16  1  0
 14 17  1  0
  9 18  1  0
 10 18  1  0
 12 19  1  0
 16 20  2  0
 17 21  2  0
 19 22  2  0
 19 23  2  0
  3 24  1  0
 16 24  1  0
  4 25  1  0
 17 25  1  0
M  END
> <Source_Id>
D00437

> <Synonyms>
Nifedipine (JP15/USP/INN)
 Adalat (TN)
 Afeditab CR (TN)
 Procardia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifedipine (JP15/USP/INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C

> <MMDid>
30555

> <Molecular_Formula>
C17H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.116488

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  7 15  1  0
 11 15  2  0
  8 16  2  0
 11 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 17 19  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 13 22  1  0
 14 22  1  0
 16 23  1  0
 20 24  2  0
 21 25  2  0
 23 26  2  0
 23 27  2  0
  5 28  1  0
  9 28  1  0
 10 29  1  0
 20 29  1  0
 12 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D00438

> <Synonyms>
Nimodipine (USAN/INN)
 Nimotop (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimodipine (USAN/INN)

> <Canonical_Smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC(C)C)C

> <MMDid>
30556

> <Molecular_Formula>
C21H26N2O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.174003

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  2  0
  3  5  1  0
  4  6  1  0
  2  7  2  0
  3  9  2  0
  6 10  2  0
  8 10  1  0
  4 11  1  0
  8 11  1  0
  9 11  1  0
  7 12  1  0
  6 13  1  0
  8 14  2  0
 12 15  2  0
 12 16  2  0
  5 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D00439

> <Synonyms>
Nitrofurantoin (JAN/USP/INN)
 Furadantin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrofurantoin (JAN/USP/INN)

> <Canonical_Smiles>
OC1=NC(=O)N(C1)\N=C\c2oc(cc2)N(=O)=O

> <MMDid>
30557

> <Molecular_Formula>
C8H6N4O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.033821

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  8 10  1  0
  9 10  2  0
  6 11  2  0
  7 12  1  0
  1 13  1  0
 11 13  1  0
  4 14  1  0
 11 14  1  0
 10 15  1  0
 12 15  2  0
  2 16  1  0
  3 16  1  0
  7 16  1  0
  6 17  1  0
 17 18  2  0
 17 19  2  0
  5 20  1  0
  8 20  1  0
  9 21  1  0
 12 21  1  0
M  END
> <Source_Id>
D00440

> <Synonyms>
Nizatidine (JAN/USP/INN)
 Acinon (TN)
 Axid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nizatidine (JAN/USP/INN)

> <Canonical_Smiles>
CN\C(=C/N(=O)=O)\NCCSCc1csc(CN(C)C)n1

> <MMDid>
30558

> <Molecular_Formula>
C12H21N5O2S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.113667

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  2  0
 13 14  2  0
 10 15  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 16 18  2  0
 14 19  1  0
 16 20  1  0
 19 20  2  0
 17 21  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 15 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D00441

> <Synonyms>
Octabenzone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octabenzone (USAN)

> <Canonical_Smiles>
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1

> <MMDid>
30559

> <Molecular_Formula>
C21H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.188195

$$$$

  SciTegic01210910592D

 71 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 28  1  0
  2 29  1  0
 13 30  2  0
 14 30  1  0
 21 30  1  0
 15 31  2  0
 16 31  1  0
 22 31  1  0
 23 32  1  0
 24 32  2  0
 17 33  2  0
 32 33  1  0
 21 34  1  0
 18 35  2  0
 33 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 28 39  1  0
 26 40  1  0
 27 41  1  0
 29 42  1  0
 34 43  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 40 47  1  0
 41 48  1  0
 42 49  1  0
 20 50  1  0
 34 51  1  0
 24 52  1  0
 35 52  1  0
 36 53  1  0
 46 53  2  0
 37 54  1  0
 47 54  2  0
 38 55  1  0
 45 55  2  0
 39 56  1  0
 48 56  2  0
 40 57  1  0
 43 57  2  0
 41 58  1  0
 49 58  2  0
 42 59  1  0
 44 59  2  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 43 63  1  0
 44 64  1  0
 45 65  1  0
 46 66  1  0
 47 67  1  0
 48 68  1  0
 49 69  1  0
 26 70  1  0
 27 71  1  0
 70 71  1  0
M  END
> <Source_Id>
D00442

> <Synonyms>
Octreotide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octreotide (USAN/INN)

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(N)Cc2ccccc2)C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O

> <MMDid>
30560

> <Molecular_Formula>
C49H66N10O10S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1018.440482

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
 12 15  2  0
 13 15  1  0
  4 16  1  0
 12 16  1  0
 17  5  1  1
 18  6  1  1
 13 19  1  0
  7 20  1  0
 21 17  1  1
 18 21  1  0
 19 21  1  0
 22  2  1  1
  8 22  1  0
 15 22  1  0
 17 22  1  0
 23  3  1  1
  9 23  1  0
 18 23  1  0
 24 10  1  1
 11 24  1  0
 23 24  1  0
 14 25  2  0
 16 26  2  0
 20 27  2  0
 20 28  1  0
 24 28  1  0
 14 29  1  0
 19 29  1  1
M  END
> <Source_Id>
D00443

> <Synonyms>
Spironolactone (JP15/USP/INN)
 Aldactone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spironolactone (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]45CCC(=O)O5)[C@@H]13

> <MMDid>
30561

> <Molecular_Formula>
C24H32O4S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.202131

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 11 13  1  0
 12 13  2  0
 14  4  1  1
 10 14  1  0
 15  5  1  1
 16  6  1  1
 15 16  1  0
 17  7  1  1
 15 17  1  0
 10 18  1  0
 13 18  1  0
 19  1  1  1
 11 19  1  0
 14 19  1  0
 16 19  1  0
 20  2  1  1
  8 20  1  0
 17 20  1  0
 21  3  1  1
  9 21  1  0
 20 21  1  0
 12 22  1  0
 18 23  2  0
 22 23  1  0
 21 24  1  0
M  END
> <Source_Id>
D00444

> <Synonyms>
Stanozolol (JAN/USP/INN)
 Winstrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stanozolol (JAN/USP/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30562

> <Molecular_Formula>
C21H32N2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.251463

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  7  5  1  1
  3  8  1  0
  6  9  1  0
  9 11  2  0
 10 11  1  0
  4 12  1  0
  8 12  1  1
 10 12  1  0
  5 13  1  0
  9 14  1  0
 10 15  2  0
  7 16  1  0
  8 16  1  0
M  END
> <Source_Id>
D00445

> <Synonyms>
Sanilvudine (JAN)
 Stavudine (USAN/INN)
 Zerit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sanilvudine (JAN)

> <Canonical_Smiles>
CC1=CN([C@H]2O[C@@H](CO)C=C2)C(=O)N=C1O

> <MMDid>
30563

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  6  7  2  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 10 13  1  0
  7 16  1  0
 12 16  1  0
  9 17  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
M  END
> <Source_Id>
D00447
DB01015

> <Synonyms>
Sulfamethoxazole (JP15/USP/INN)
 Gantanol (TN)
Sulfamethoxazole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sulfamethoxazole (JP15/USP/INN)

> <Canonical_Smiles>
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1

> <MMDid>
30564

> <Molecular_Formula>
C10H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.052113

$$$$

  SciTegic01210910592D

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
 13 15  1  0
 14 16  1  0
  5 17  2  0
  6 18  2  0
  7 19  2  0
 17 19  1  0
  8 20  2  0
 18 20  1  0
 17 21  1  0
 18 22  1  0
 21 22  2  0
  9 23  1  0
 10 23  1  0
 13 23  1  0
 11 24  1  0
 12 24  1  0
 21 24  1  0
 14 25  1  0
 15 26  1  0
 16 26  1  0
 19 27  1  0
 20 27  1  0
 28 30  2  0
 29 31  2  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 36 38  1  0
 37 39  1  0
 40 42  1  0
 41 43  1  0
 32 44  2  0
 33 45  2  0
 34 46  2  0
 44 46  1  0
 35 47  2  0
 45 47  1  0
 44 48  1  0
 45 49  1  0
 48 49  2  0
 36 50  1  0
 37 50  1  0
 40 50  1  0
 38 51  1  0
 39 51  1  0
 48 51  1  0
 41 52  1  0
 42 53  1  0
 43 53  1  0
 46 54  1  0
 47 54  1  0
 55 56  2  0
 55 57  1  0
 56 58  1  0
 57 59  2  0
 57 60  1  0
 58 61  2  0
 58 62  1  0
M  END
> <Source_Id>
D00458

> <Synonyms>
Quetiapine fumarate (JAN/USAN)
 Seroquel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quetiapine fumarate (JAN/USAN)

> <Canonical_Smiles>
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OCCOCCN5CCN(CC5)C6=Nc7ccccc7Sc8ccccc68.OC(=O)\C=C\C(=O)O

> <MMDid>
30565

> <Molecular_Formula>
C46H54N6O8S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.344456

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 17  2  1  1
  9 18  2  0
 10 18  1  0
 13 18  1  0
 11 19  2  0
 15 19  1  0
 12 20  2  0
 16 20  1  0
 19 20  1  0
 21 14  1  1
 15 22  1  0
 17 23  1  0
 22 24  1  1
 21 25  1  0
 17 26  1  0
 21 26  1  0
 16 27  1  0
 22 27  1  0
 23 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
  3 32  1  0
 25 32  1  0
M  END
> <Source_Id>
D00459

> <Synonyms>
Quinapril hydrochloride (JAN/USAN)
 Accupril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinapril hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O

> <MMDid>
30566

> <Molecular_Formula>
C25H31ClN2O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.19215071

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  2  0
  5 11  1  0
  8 11  1  0
  4 12  1  0
  7 12  1  0
  6 13  2  0
 10 13  1  0
  6 14  1  0
 11 14  2  0
  7 15  1  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
  8 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source_Id>
D00460

> <Synonyms>
Oxamniquine (USAN/INN)
 Mansil (TN)
 Vansil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxamniquine (USAN/INN)

> <Canonical_Smiles>
CC(C)NCC1CCc2cc(CO)c(cc2N1)N(=O)=O

> <MMDid>
30567

> <Molecular_Formula>
C14H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.158292

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  2  0
  4  6  1  0
  4  7  2  0
  5  7  1  0
  3  8  1  0
  6  8  2  0
  2  9  1  0
  5 10  1  0
  6 11  1  0
  7 13  1  0
  9 13  1  0
  9 14  1  0
 10 14  2  0
 10 15  1  0
  8 18  1  0
 12 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D00461

> <Synonyms>
Quinethazone (JAN/INN)
 Hydromox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinethazone (JAN/INN)

> <Canonical_Smiles>
CCC1Nc2cc(Cl)c(cc2C(=N1)O)S(=O)(=O)N

> <MMDid>
30568

> <Molecular_Formula>
C10H12ClN3O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.02879071

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 12  4  1  1
 10 12  1  0
 13  5  1  1
 14  6  1  1
 13 14  1  0
 15  7  1  1
 13 15  1  0
 10 16  1  0
 17  1  1  1
 11 17  1  0
 12 17  1  0
 14 17  1  0
 18  2  1  1
  8 18  1  0
 15 18  1  0
 19  3  1  1
  9 19  1  0
 18 19  1  0
 16 20  2  0
 19 21  1  0
 11 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00462

> <Synonyms>
Oxandrolone (JAN/USP/INN)
 Oxandrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxandrolone (JAN/USP/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)OC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30569

> <Molecular_Formula>
C19H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.219495

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 11 13  1  0
 14 15  1  0
 10 16  1  0
 12 17  1  0
 14 17  2  0
 13 18  2  0
 15 18  1  0
 14 19  1  0
 15 20  1  0
M  END
> <Source_Id>
D00464

> <Synonyms>
Oxazepam (JAN/USP/INN)
 Serax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxazepam (JAN/USP/INN)

> <Canonical_Smiles>
OC1N=C(c2ccccc2)c3cc(Cl)ccc3N=C1O

> <MMDid>
30570

> <Molecular_Formula>
C15H11ClN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.05090571

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
  2 23  1  0
  3 23  1  0
 15 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  1  1
 22 25  2  0
  4 26  1  0
 10 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
 22 27  1  0
 15 28  1  0
 17 28  1  0
 20 28  1  0
 16 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 21 33  2  0
 21 34  1  0
 22 35  1  0
 20 36  1  1
 23 36  1  0
M  CHG  2  29  -1  37   1
M  END
> <Source_Id>
D00466

> <Synonyms>
Piperacillin sodium (JP15/USP)
 Pentcillin (TN)
 Pipracil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperacillin sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4ccccc4)O)C(=O)C1=O

> <MMDid>
30571

> <Molecular_Formula>
C23H26N5NaO7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.145066

$$$$

  SciTegic01210910592D

 76 83  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 18  1  0
 19  2  1  1
 20  3  1  1
 21  4  1  1
 22  5  1  1
 23  6  1  1
 24  7  1  1
 10 25  2  0
 11 25  1  0
 10 26  1  0
 12 26  2  0
 27 11  1  1
 13 28  1  0
 12 29  1  0
 18 29  2  0
 14 30  1  0
 16 31  1  0
 15 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 26 38  1  0
 25 39  1  0
 18 40  1  0
 38 40  2  0
 19 41  1  0
 20 42  1  0
 28 42  1  0
 21 43  1  0
 30 43  1  0
 23 44  1  0
 31 44  1  0
 22 45  1  0
 32 45  1  0
 38 46  1  0
 39 46  2  0
 39 47  1  0
 41 48  1  0
 27 49  1  0
 48 49  1  0
 27 50  1  0
 47 50  1  0
 24 51  1  0
 52  8  1  1
 17 52  1  0
 51 52  1  0
 19 53  1  0
 28 54  1  1
 40 55  1  0
 41 56  1  1
 42 57  1  1
 43 58  1  1
 44 59  1  1
 45 60  1  1
 46 61  1  0
 47 62  2  0
 48 63  2  0
 51 64  1  1
 52 65  1  0
  9 66  1  0
 49 66  1  1
 20 67  1  0
 33 67  1  0
 21 68  1  0
 34 68  1  0
 22 69  1  0
 35 69  1  0
 23 70  1  0
 36 70  1  0
 24 71  1  0
 37 71  1  0
 29 72  1  0
 34 72  1  1
 30 73  1  1
 33 73  1  1
 31 74  1  1
 35 74  1  1
 32 75  1  1
 37 75  1  1
 36 76  1  1
 50 76  1  1
M  END
> <Source_Id>
D00468

> <Synonyms>
Plicamycin (USP/INN)
 Mithracin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Plicamycin (USP/INN)

> <Canonical_Smiles>
CO[C@H]([C@H]1Cc2cc3cc(O[C@@H]4C[C@H](O[C@@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O[C@@H]6C[C@H](O[C@@H]7C[C@H](O[C@@H]8C[C@](C)(O)[C@@H](O)[C@H](C)O8)[C@@H](O
)[C@H](C)O7)[C@@H](O)[C@H](C)O6)C(=O)[C@H](O)[C@H](C)O

> <MMDid>
30572

> <Molecular_Formula>
C52H76O24

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1084.47266

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  7  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  5  9  1  0
  7  9  1  0
  8 10  2  0
M  END
> <Source_Id>
D00469

> <Synonyms>
Pralidoxime chloride (USP)
 Pralidoxime (INN)
 Protopam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pralidoxime chloride (USP)

> <Canonical_Smiles>
Cl.CN1C=CC=CC1=CN=O

> <MMDid>
30573

> <Molecular_Formula>
C7H9ClN2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.04034071

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  2  0
 16 24  1  1
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
D00472

> <Synonyms>
Prednisolone (JP15/USP/INN)
 Delta-cortef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
30574

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 18 16  1  1
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  2  0
 16 24  2  0
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
D00473

> <Synonyms>
Prednisone (USP/INN)
 Prednisone monohydrate
 Deltasone (TN)
 Meticorten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisone (USP/INN)

> <Canonical_Smiles>
O.C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
30575

> <Molecular_Formula>
C21H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.18859

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  2 12  1  0
  9 12  1  0
 10 12  1  0
 11 12  1  0
  8 13  1  0
 10 13  2  0
  8 14  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
M  END
> <Source_Id>
D00474

> <Synonyms>
Primidone (JP15/USP/INN)
 Mysoline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Primidone (JP15/USP/INN)

> <Canonical_Smiles>
CCC1(C(=NCN=C1O)O)c2ccccc2

> <MMDid>
30576

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  1  0
 13 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 13 17  2  0
M  END
> <Source_Id>
D00477

> <Synonyms>
Procainamide hydrochloride (JP15/USP)
 Procan SR (TN)
 Procanbid (TN)
 Pronestyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procainamide hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCN(CC)CCNC(=O)c1ccc(N)cc1

> <MMDid>
30577

> <Molecular_Formula>
C13H22ClN3O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.14513971

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  4 10  2  0
  5 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
 11 12  1  0
  3 13  1  0
  8 14  1  0
 13 14  1  0
  9 15  1  0
 12 15  1  0
 12 16  2  0
M  END
> <Source_Id>
D00478

> <Synonyms>
Procarbazine hydrochloride (JP15/USP)
 Matulane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procarbazine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C

> <MMDid>
30578

> <Molecular_Formula>
C12H20ClN3O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.12948971

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  5 17  2  0
 15 18  1  0
  6 19  2  0
 17 19  1  0
  8 20  1  0
 18 20  2  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 12 22  1  0
  9 23  1  0
 13 23  1  0
 14 23  1  0
 10 24  1  0
 17 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
M  END
> <Source_Id>
D00479

> <Synonyms>
Prochlorperazine maleate (JP15/USP)
 Compazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prochlorperazine maleate (JP15/USP)

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
30579

> <Molecular_Formula>
C28H32ClN3O8S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.15986571

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D00480

> <Synonyms>
Promethazine hydrochloride (JP15/USP)
 Phenergan (TN)
 Promethegan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Promethazine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C

> <MMDid>
30580

> <Molecular_Formula>
C17H21ClN2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.11139671

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  6  8  2  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
  4 17  1  0
 10 18  2  0
 11 19  2  0
 12 20  2  0
 18 20  1  0
 13 21  2  0
 19 21  1  0
 18 22  1  0
 19 22  1  0
 22 23  1  0
  5 24  1  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 23 25  2  0
 15 26  1  0
 23 26  1  0
 20 27  1  0
 21 27  1  0
M  CHG  2  24   1  28  -1
M  END
> <Source_Id>
D00481

> <Synonyms>
Propantheline bromide (JP15/USP/INN)
 Pro-banthine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propantheline bromide (JP15/USP/INN)

> <Canonical_Smiles>
[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C

> <MMDid>
30581

> <Molecular_Formula>
C23H30BrNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.1409066

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 18  2  1  1
 17 18  1  0
 12 19  2  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 22 16  1  1
 18 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D00482

> <Synonyms>
Propoxyphene hydrochloride (USP)
 Dextropropoxyphene hydrochloride
 Darvon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propoxyphene hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)CN(C)C)c2ccccc2

> <MMDid>
30582

> <Molecular_Formula>
C22H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.19650671

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
  8 15  2  0
 13 15  1  0
  9 16  2  0
 15 16  1  0
 10 17  1  0
 12 17  1  0
 14 18  1  0
 11 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D00483

> <Synonyms>
Propranolol hydrochloride (JP15/USP)
 Inderal (TN)
 Innopran XL (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propranolol hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1cccc2ccccc12

> <MMDid>
30583

> <Molecular_Formula>
C16H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.13390671

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  2  0
  6 14  1  0
  7 15  2  0
 12 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 11 19  1  0
 17 19  1  0
 18 19  1  0
  1 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D00484

> <Synonyms>
Protriptyline hydrochloride (USP)
 Vivactil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Protriptyline hydrochloride (USP)

> <Canonical_Smiles>
Cl.CNCCCC1c2ccccc2C=Cc3ccccc13

> <MMDid>
30584

> <Molecular_Formula>
C19H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.14407671

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  1
M  END
> <Source_Id>
D00485

> <Synonyms>
Pseudoephedrine hydrochloride (USP)
 Sudafed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pseudoephedrine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN[C@H](C)[C@H](O)c1ccccc1

> <MMDid>
30585

> <Molecular_Formula>
C10H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.09204171

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 31 33  1  0
 34 35  2  0
 32 36  1  0
 32 37  1  0
 31 38  2  0
 33 39  2  0
 34 39  1  0
 35 40  1  0
 36 41  1  0
 40 41  2  0
 30 42  1  0
 37 42  1  0
 40 42  1  0
 38 43  1  0
 39 43  1  0
M  END
> <Source_Id>
D00486

> <Synonyms>
Pyrantel pamoate (JP15/USP)
 Antiminth (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrantel pamoate (JP15/USP)

> <Canonical_Smiles>
CN1CCCN=C1\C=C\c2cccs2.OC(=O)c3cc4ccccc4c(Cc5c(O)c(cc6ccccc56)C(=O)O)c3O

> <MMDid>
30586

> <Molecular_Formula>
C34H30N2O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.182459

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  4  5  2  0
  4  6  1  0
  5  8  1  0
  7  8  2  0
  1 10  1  0
  2 10  1  0
  9 10  1  0
  3 11  1  0
  6 11  2  0
  7 11  1  0
  9 12  2  0
  8 13  1  0
  9 13  1  0
M  CHG  2  11   1  14  -1
M  END
> <Source_Id>
D00487

> <Synonyms>
Pyridostigmine bromide (JP15/USP/INN)
 Mestinon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyridostigmine bromide (JP15/USP/INN)

> <Canonical_Smiles>
[Br-].CN(C)C(=O)Oc1ccc[n+](C)c1

> <MMDid>
30587

> <Molecular_Formula>
C9H13BrN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.0160406

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7 10  1  0
  9 10  1  0
 10 11  2  0
  8 13  1  0
 11 14  1  0
 12 15  2  0
  9 16  2  0
 12 16  1  0
 11 17  1  0
 12 17  1  0
M  END
> <Source_Id>
D00488

> <Synonyms>
Pyrimethamine (JAN/USP/INN)
 Daraprim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrimethamine (JAN/USP/INN)

> <Canonical_Smiles>
CCC1=NC(=N)NC(=C1c2ccc(Cl)cc2)N

> <MMDid>
30588

> <Molecular_Formula>
C12H13ClN4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.08287371

$$$$

  SciTegic01210910592D

 58 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  2  0
 12 14  2  0
 15 16  1  0
  1 19  1  0
 17 19  2  0
  2 20  1  0
 11 21  1  0
 17 21  1  0
 20 21  2  0
 12 22  1  0
 18 22  2  0
 13 23  1  0
 14 23  1  0
  9 24  2  0
 10 24  1  0
 15 25  2  0
 18 25  1  0
 16 26  2  0
 22 26  1  0
  3 27  1  0
  4 27  1  0
 25 27  1  0
  5 28  1  0
 23 28  2  0
 26 28  1  0
 19 29  1  0
 20 29  1  0
 24 29  1  0
 30 32  2  0
 31 33  2  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 41  2  0
 38 41  1  0
 35 42  2  0
 39 42  1  0
 36 43  2  0
 41 43  1  0
 37 44  2  0
 42 44  1  0
 40 45  1  0
 43 45  1  0
 40 46  1  0
 44 46  1  0
 38 47  2  0
 39 48  2  0
 45 49  2  0
 47 49  1  0
 46 50  2  0
 48 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 51 55  2  0
 51 56  1  0
 52 57  2  0
 52 58  1  0
M  CHG  1  28   1
M  END
> <Source_Id>
D00489

> <Synonyms>
Pyrvinium pamoate (JAN/USP)
 Povan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrvinium pamoate (JAN/USP)

> <Canonical_Smiles>
CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c3C)c4ccccc4)[n+]2C)c1.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)O)c5O

> <MMDid>
30589

> <Molecular_Formula>
C49H44N3O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
770.323561

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 11 13  1  0
 12 13  2  0
 14  4  1  1
 10 14  1  0
 15  5  1  1
 16  6  1  1
 15 16  1  0
 17  7  1  1
 15 17  1  0
 10 18  1  0
 13 18  1  0
 19  1  1  1
 11 19  1  0
 14 19  1  0
 16 19  1  0
 20  2  1  1
  8 20  1  0
 17 20  1  0
 21  3  1  1
  9 21  1  0
 20 21  1  0
 12 22  1  0
 18 23  2  0
 21 24  1  0
M  END
> <Source_Id>
D00490

> <Synonyms>
Oxymetholone (JP15/USP/INN)
 Anadrol-50 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxymetholone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)\C(=C/O)\C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30590

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 62 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
 20 30  2  0
 21 30  1  0
 23 31  1  0
 25 31  1  0
 22 32  1  0
 33 22  1  1
 25 34  2  0
 28 35  1  0
 35 36  1  0
 34 37  1  0
 37 39  1  0
 38 40  1  0
 29 41  1  0
 30 42  1  0
 36 43  1  0
  4 44  1  0
  5 44  1  0
 34 44  1  0
 45  6  1  1
 32 45  1  0
 38 45  1  0
 39 45  1  0
 24 46  1  0
 33 46  1  0
 38 46  1  0
 23 47  1  0
 40 47  1  0
 44 47  1  0
 35 48  1  1
 41 48  2  0
 26 49  2  0
 27 50  2  0
 32 51  1  1
 36 52  1  1
 39 53  2  0
 41 54  1  0
 42 55  2  0
 43 56  2  0
 47 57  1  1
 24 58  1  0
 33 58  1  0
 26 59  1  0
 37 59  1  1
 31 60  1  1
 43 60  1  0
 40 61  1  1
 42 61  1  0
 27 62  1  0
 46 62  1  1
M  END
> <Source_Id>
D00491

> <Synonyms>
Paclitaxel (JAN/USP/INN)
 Abraxane (TN)
 Taxol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paclitaxel (JAN/USP/INN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@@H]3OC[C@@]3(OC(=O)C)C2[C@@H](OC(=O)c4ccccc4)[C@]5(O)C[C@@H](OC(=O)[C@@H](O)[C@H](N=C(O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
30591

> <Molecular_Formula>
C47H51NO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.330959

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 24  1  0
  2 25  1  0
 26 13  1  1
 21 26  1  0
 27 14  1  1
 28 15  1  1
 27 28  1  0
 29 22  1  1
 27 29  1  0
 22 30  1  0
 23 31  1  0
 21 32  1  0
 31 32  1  0
 30 33  1  0
 34  3  1  1
 16 34  1  0
 29 34  1  0
 33 34  1  0
 35  4  1  1
 23 35  1  0
 26 35  1  0
 28 35  1  0
  5 36  1  0
 17 36  1  0
 18 36  1  0
 30 36  1  1
  6 37  1  0
 19 37  1  0
 20 37  1  0
 31 37  1  1
 24 38  2  0
 25 39  2  0
 24 40  1  0
 32 40  1  1
 25 41  1  0
 33 41  1  1
M  CHG  4  36   1  37   1  42  -1  43  -1
M  END
> <Source_Id>
D00492

> <Synonyms>
Pancuronium bromide (JP15/USAN/INN)
 Pavulon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pancuronium bromide (JP15/USAN/INN)

> <Canonical_Smiles>
[Br-].[Br-].CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@H]1[N+]6(C)CCCCC6

> <MMDid>
30592

> <Molecular_Formula>
C35H60Br2N2O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.2919832

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
D00496

> <Synonyms>
Penicillamine (JAN/USP/INN)
 Cuprimine (TN)
 Depen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penicillamine (JAN/USP/INN)

> <Canonical_Smiles>
CC(C)(S)[C@H](N)C(=O)O

> <MMDid>
30593

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
M  CHG  2  19  -1  25   1
M  END
> <Source_Id>
D00497

> <Synonyms>
Phenoxymethylpenicillin potassium (JAN)
 Penicillin V potassium (USP)
 Veetids (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenoxymethylpenicillin potassium (JAN)

> <Canonical_Smiles>
[K+].CC1(C)S[C@H]2[C@@H](N=C([O-])COc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
30594

> <Molecular_Formula>
C16H17KN2O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.0495259

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
 14  3  1  1
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  2  0
 12 17  1  0
 15 17  2  0
 18 11  1  1
 14 18  1  0
 19  4  1  1
  8 19  1  0
 14 19  1  0
 17 19  1  0
  9 20  1  0
 10 20  1  0
 18 20  1  0
 16 21  1  0
M  END
> <Source_Id>
D00498

> <Synonyms>
Pentazocine (JP15/USP/INN)
 Fortral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentazocine (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C

> <MMDid>
30595

> <Molecular_Formula>
C19H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.209264

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
D00499

> <Synonyms>
Pentobarbital (USP/INN)
 Nembutal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentobarbital (USP/INN)

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=NC(=O)N=C1O)O

> <MMDid>
30596

> <Molecular_Formula>
C11H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.131743

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  CHG  2  14  -1  17   1
M  END
> <Source_Id>
D00500

> <Synonyms>
Pentobarbital sodium (JAN/USP)
 Nembutal sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentobarbital sodium (JAN/USP)

> <Canonical_Smiles>
[Na+].CCCC(C)C1(CC)C(=NC(=O)N=C1[O-])O

> <MMDid>
30597

> <Molecular_Formula>
C11H17N2NaO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.113688

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  8 13  1  0
 11 13  1  0
 13 12  1  1
  9 14  1  0
 10 14  2  0
  5 15  1  0
 16  8  1  1
 15 16  1  0
  6 17  2  0
 18  9  1  1
 16 18  1  0
 14 19  1  0
 15 19  2  0
 17 19  1  0
 10 20  1  0
 17 20  1  0
  7 21  1  0
 11 21  1  0
 18 21  1  0
  2 22  1  0
 12 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D00502

> <Synonyms>
Pergolide mesilate (JAN)
 Pergolide mesylate (USP)
 Permax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pergolide mesilate (JAN)

> <Canonical_Smiles>
CCCN1C[C@@H](CSC)C[C@@H]2[C@@H]1Cc3c[nH]c4cccc2c34.CS(=O)(=O)O

> <MMDid>
30598

> <Molecular_Formula>
C20H30N2O3S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.169785

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D00504

> <Synonyms>
Phenacemide (JAN/INN)
 Phenurone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenacemide (JAN/INN)

> <Canonical_Smiles>
OC(=NC(=N)O)Cc1ccccc1

> <MMDid>
30599

> <Molecular_Formula>
C9H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.074228

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  8  1  0
  7 10  1  0
  9 10  1  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
M  END
> <Source_Id>
D00505

> <Synonyms>
Phenelzine sulfate (USP)
 Nardil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenelzine sulfate (USP)

> <Canonical_Smiles>
NNCCc1ccccc1.OS(=O)(=O)O

> <MMDid>
30600

> <Molecular_Formula>
C8H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.067429

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  END
> <Source_Id>
D00506

> <Synonyms>
Phenobarbital (JP15/USP/INN)
 Luminal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenobarbital (JP15/USP/INN)

> <Canonical_Smiles>
CCC1(C(=NC(=O)N=C1O)O)c2ccccc2

> <MMDid>
30601

> <Molecular_Formula>
C12H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.084793

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
  1 16  1  0
 15 16  1  0
  8 17  2  0
  9 17  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 16 20  1  0
 15 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D00507

> <Synonyms>
Phenoxybenzamine hydrochloride (USP)
 Dibenzyline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenoxybenzamine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CC(COc1ccccc1)N(CCCl)Cc2ccccc2

> <MMDid>
30602

> <Molecular_Formula>
C18H23Cl2NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.11566942

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 13  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  3 15  1  0
 11 15  2  0
  4 16  2  0
 11 16  1  0
 12 17  1  0
  9 18  1  0
 17 18  2  0
 10 19  1  0
 17 19  1  0
 12 20  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D00509

> <Synonyms>
Phentolamine mesilate (JAN/INN)
 Phentolamine mesylate (USP)
 Regitine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phentolamine mesilate (JAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3.CS(=O)(=O)O

> <MMDid>
30603

> <Molecular_Formula>
C18H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.140928

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  7  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7  9  1  0
  1 10  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  1
M  END
> <Source_Id>
D00511

> <Synonyms>
Phenylephrine hydrochloride (JP15/USP)
 Neo-synephrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenylephrine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CNC[C@@H](O)c1cccc(O)c1

> <MMDid>
30604

> <Molecular_Formula>
C9H14ClNO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.07130671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 13 16  2  0
 14 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
M  END
> <Source_Id>
D00512

> <Synonyms>
Phenytoin (JP15/USP/INN)
 Dilantin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenytoin (JP15/USP/INN)

> <Canonical_Smiles>
OC1=NC(C(=N1)O)(c2ccccc2)c3ccccc3

> <MMDid>
30605

> <Molecular_Formula>
C15H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.089878

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  9 10  2  0
 11  3  1  1
  6 12  2  0
 10 12  1  0
 11 12  1  0
  7 13  2  0
 11 13  1  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
 13 15  1  0
M  END
> <Source_Id>
D00514

> <Synonyms>
Dexmedetomidine (USAN/INN)
 Precedex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexmedetomidine (USAN/INN)

> <Canonical_Smiles>
C[C@@H](c1cnc[nH]1)c2cccc(C)c2C

> <MMDid>
30606

> <Molecular_Formula>
C13H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.131348

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  4  7  2  0
  4  8  2  0
  5  9  2  0
  5 10  2  0
  6 11  2  0
  6 12  2  0
  1 13  1  0
  4 13  1  0
  2 14  1  0
  5 14  1  0
  3 15  1  0
  6 15  1  0
M  END
> <Source_Id>
D00515

> <Synonyms>
Nitroglycerin (JP15/USP)
 Glyceryl trinitrate
 Minitran (TN)
 Nitro-bid (TN)
 Nitro-dur (TN)
 Nitromist (TN)
 Transderm-nitro (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitroglycerin (JP15/USP)

> <Canonical_Smiles>
O=N(=O)OCC(CON(=O)=O)ON(=O)=O

> <MMDid>
30607

> <Molecular_Formula>
C3H5N3O9

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.002582

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  9  2  0
  7 10  2  0
  8 11  2  0
  8 12  2  0
  1 13  1  0
  6 13  1  1
  2 14  1  0
  5 14  1  1
  3 15  1  1
  7 15  1  0
  4 16  1  1
  8 16  1  0
M  END
> <Source_Id>
D00516

> <Synonyms>
Isosorbide dinitrate (JP15/USP/INN)
 Dilatrate-sr (TN)
 Isordil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isosorbide dinitrate (JP15/USP/INN)

> <Canonical_Smiles>
O=N(=O)O[C@H]1CO[C@H]2[C@@H](CO[C@@H]12)ON(=O)=O

> <MMDid>
30608

> <Molecular_Formula>
C6H8N2O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.028068

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 19  1  0
 17 19  1  0
 22 23  2  0
 22 24  1  0
 25 27  1  0
 22 28  1  0
 25 28  2  0
 23 29  1  0
 25 29  1  0
 20 30  1  0
 23 30  1  0
 26 30  1  0
 21 31  1  0
 24 31  1  0
 26 31  1  0
 24 32  2  0
 26 33  2  0
M  CHG  2  18   1  29  -1
M  END
> <Source_Id>
D00520

> <Synonyms>
Dimenhydrinate (JP15/USP/INN)
 Dramamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimenhydrinate (JP15/USP/INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2[n-]c(Cl)nc2C1=O.C[NH+](C)CCOC(c3ccccc3)c4ccccc4

> <MMDid>
30609

> <Molecular_Formula>
C24H28ClN5O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.18806771

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 10 15  2  0
 11 15  1  0
 14 15  1  0
 12 16  2  0
 13 16  1  0
  6 17  2  0
 16 17  1  0
  7 18  2  0
 17 18  1  0
  8 19  1  0
  9 20  2  0
 19 21  2  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 20 25  1  0
 24 25  2  0
 22 26  2  0
 22 27  1  0
 26 28  1  0
 27 29  2  0
 28 29  1  0
 14 30  1  0
 21 30  1  0
 24 30  1  0
 23 31  2  0
 23 32  1  0
  2 33  1  0
 24 33  1  0
M  END
> <Source_Id>
D00522
DB00796

> <Synonyms>
Candesartan (USAN/INN)
 Blopress (TN)
Candesartan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Candesartan (USAN/INN)

> <Canonical_Smiles>
CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5

> <MMDid>
30610

> <Molecular_Formula>
C24H20N6O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.159689

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  3 10  1  0
 11 13  1  0
 12 14  2  0
  6 15  1  0
  7 16  1  0
 11 18  2  0
 12 18  1  0
 17 18  1  0
 13 19  2  0
 14 19  1  0
  8 20  2  0
 19 20  1  0
  9 21  2  0
 20 21  1  0
 10 22  1  0
 21 23  1  0
 15 25  1  0
 16 25  1  0
 24 25  1  0
 22 26  2  0
 25 26  1  0
 23 27  2  0
 23 28  1  0
 27 29  1  0
 28 30  2  0
 29 30  1  0
 17 31  1  0
 22 31  1  0
 24 31  1  0
 24 32  2  0
M  END
> <Source_Id>
D00523
DB01029

> <Synonyms>
Irbesartan (JAN/USAN/INN)
 Avapro (TN)
Irbesartan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Irbesartan (JAN/USAN/INN)

> <Canonical_Smiles>
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5

> <MMDid>
30611

> <Molecular_Formula>
C25H28N6O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.232459

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  7  2  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4  8  1  0
  6  9  1  0
  5 10  1  0
  6 10  1  0
M  CHG  2   8   1   9  -1
M  END
> <Source_Id>
D00524

> <Synonyms>
Carbachol (JAN/USP/INN)
 Miostat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbachol (JAN/USP/INN)

> <Canonical_Smiles>
Cl.C[N+](C)(C)CCOC(=N)[O-]

> <MMDid>
30612

> <Molecular_Formula>
C6H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.08220571

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  8  4  1  1
  6  8  1  0
  4  9  1  0
  5  9  2  0
 10  3  1  1
  8 10  1  0
 10 11  1  0
  5 12  1  0
  7 12  2  0
  2 13  1  0
  7 13  1  0
  9 13  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D00525

> <Synonyms>
Pilocarpine (JAN/USP)
 Ocusert pilo-20 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pilocarpine (JAN/USP)

> <Canonical_Smiles>
CC[C@@H]1[C@H](Cc2cncn2C)COC1=O

> <MMDid>
30613

> <Molecular_Formula>
C11H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.121178

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  2  0
  6 17  2  0
  7 18  2  0
  8 19  2  0
 12 20  1  0
 14 20  2  0
 16 20  1  0
 13 21  1  0
 15 21  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 11 24  1  0
 12 25  2  0
 13 26  2  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
  9 31  1  0
 14 31  1  0
 10 32  1  0
 15 32  1  0
 16 33  1  0
 18 33  1  0
 17 34  1  0
 19 34  1  0
M  CHG  4  27  -1  29  -1  35   1  36   1
M  END
> <Source_Id>
D00526

> <Synonyms>
Sodium cromoglicate (JP15)
 Cromolyn sodium (USP)
 Gastrocrom (TN)
 Intal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium cromoglicate (JP15)

> <Canonical_Smiles>
[Na+].[Na+].OC(COc1cccc2OC(=CC(=O)c12)C(=O)[O-])COc3cccc4OC(=CC(=O)c34)C(=O)[O-]

> <MMDid>
30614

> <Molecular_Formula>
C23H14Na2O11

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.033155

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
 11 14  1  0
  8 15  2  0
  9 16  2  0
 10 16  1  0
  9 17  1  0
 11 17  2  0
 12 18  1  0
 15 19  1  0
  4 20  1  0
 12 20  1  0
 16 20  1  0
 13 21  2  0
 14 22  2  0
 18 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  2  0
 15 27  1  0
 17 27  1  0
M  CHG  4  24  -1  25  -1  28   1  29   1
M  END
> <Source_Id>
D00527

> <Synonyms>
Nedocromil sodium (USAN)
 Alocril (TN)
 Tilade (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nedocromil sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)[O-])C(=O)[O-]

> <MMDid>
30615

> <Molecular_Formula>
C19H15NNa2O7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.064394

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
 11 14  2  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
 18 19  1  0
  6 24  1  0
 10 24  1  0
 20 24  2  0
  7 25  2  0
 13 25  1  0
 11 26  1  0
 12 26  1  0
  8 27  2  0
 20 27  1  0
 14 28  1  0
 21 28  2  0
 15 29  1  0
 16 29  1  0
  9 30  2  0
 25 30  1  0
 21 31  1  0
 26 31  2  0
 32 17  1  1
 27 32  1  0
 22 33  1  0
  1 34  1  0
  2 34  1  0
 30 34  1  0
 18 35  1  0
 19 35  1  0
 22 35  1  0
 23 35  1  0
 28 36  1  0
 29 37  2  0
 31 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 23 41  1  0
 32 41  1  0
M  CHG  2  39  -1  42   1
M  END
> <Source_Id>
D00529

> <Synonyms>
Montelukast sodium (JAN/USAN)
 Singulair (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Montelukast sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CC(C)(O)c1ccccc1CC[C@H](SCC2(CC(=O)[O-])CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3

> <MMDid>
30616

> <Molecular_Formula>
C35H35ClNNaO3S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.19238771

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
  9 14  1  0
 10 15  1  0
 12 15  1  0
  9 16  1  0
 15 16  2  0
 13 17  1  0
 14 17  2  0
 11 18  1  0
 14 19  1  0
 18 20  2  0
 18 21  2  0
M  END
> <Source_Id>
D00531

> <Synonyms>
Nitrazepam (JP15/USAN/INN)
 Benzalin (TN)
 Nitrazepam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrazepam (JP15/USAN/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(cc2C(=NC1)c3ccccc3)N(=O)=O

> <MMDid>
30617

> <Molecular_Formula>
C15H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.080042

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  2 13  1  0
  9 13  1  0
 10 13  1  0
 12 13  1  0
 11 14  2  0
 12 14  1  0
 11 15  1  0
 12 16  2  0
M  END
> <Source_Id>
D00532

> <Synonyms>
Glutethimide (JAN/INN)
 Doriden (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glutethimide (JAN/INN)

> <Canonical_Smiles>
CCC1(CCC(=NC1=O)O)c2ccccc2

> <MMDid>
30618

> <Molecular_Formula>
C13H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.110279

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  2  0
  9 10  1  0
  6 11  2  0
  7 12  2  0
 10 12  1  0
  8 13  2  0
 11 13  1  0
  9 14  1  0
 11 14  1  0
 15 16  2  0
 12 17  1  0
 13 17  1  0
 15 17  1  0
 14 18  2  0
 15 19  1  0
M  END
> <Source_Id>
D00533

> <Synonyms>
Oxcarbazepine (USAN/INN)
 Trileptal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxcarbazepine (USAN/INN)

> <Canonical_Smiles>
OC(=N)N1c2ccccc2CC(=O)c3ccccc13

> <MMDid>
30619

> <Molecular_Formula>
C15H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.089878

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7  9  1  0
  8  9  1  0
 10 12  2  0
 11 13  2  0
 10 14  1  0
 11 15  1  0
  6 16  1  0
 10 16  1  0
  7 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D00536

> <Synonyms>
Felbamate (USAN/INN)
 Felbatol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Felbamate (USAN/INN)

> <Canonical_Smiles>
OC(=N)OCC(COC(=N)O)c1ccccc1

> <MMDid>
30620

> <Molecular_Formula>
C11H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.095358

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
 12  6  1  1
  9 12  1  0
  5 16  1  0
 12 16  1  0
  6 17  1  0
  7 18  1  0
 10 18  1  0
  8 19  1  1
 10 19  1  0
  9 20  1  1
 11 20  1  0
 11 21  1  0
 12 21  1  0
 13 22  1  0
 14 22  2  0
 15 22  2  0
 17 22  1  0
M  END
> <Source_Id>
D00537

> <Synonyms>
Topiramate (JAN/USAN/INN)
 Topamax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Topiramate (JAN/USAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@@H]3[C@H]2O1

> <MMDid>
30621

> <Molecular_Formula>
C12H21NO8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.09879

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  6  7  1  0
  5  8  2  0
  6  8  1  0
  5  9  1  0
  6 10  2  0
M  END
> <Source_Id>
D00539

> <Synonyms>
Ethosuximide (JP15/USP/INN)
 Zarontin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethosuximide (JP15/USP/INN)

> <Canonical_Smiles>
CCC1(C)CC(=NC1=O)O

> <MMDid>
30622

> <Molecular_Formula>
C7H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.078979

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  4  2  0
  3  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 10 16  1  0
 11 16  1  0
 12 17  1  0
 14 17  1  0
 15 19  1  0
 16 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 20  1  0
 18 21  2  0
 19 22  1  0
 17 23  1  0
 18 23  1  0
M  CHG  2  20   1  24  -1
M  END
> <Source_Id>
D00540

> <Synonyms>
Glycopyrronium bromide (JAN/INN)
 Glycopyrrolate (USP)
 Robinul (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycopyrronium bromide (JAN/INN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3

> <MMDid>
30623

> <Molecular_Formula>
C19H28BrNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.1252566

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
  9 14  1  0
 13 14  1  0
  7 15  2  0
 10 16  1  0
  8 17  2  0
 15 17  1  0
 16 18  2  0
 15 19  1  0
 18 19  1  0
 14 20  2  0
 18 20  1  0
 11 21  1  0
 16 21  1  0
  3 22  1  0
  4 22  1  0
 12 22  1  0
 13 23  1  0
 19 24  2  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D00541

> <Synonyms>
Hycanthone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hycanthone (USAN/INN)

> <Canonical_Smiles>
CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12

> <MMDid>
30624

> <Molecular_Formula>
C20H24N2O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.155849

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  2 10  1  0
  7 10  2  0
  3 11  1  0
  8 12  2  0
 10 12  1  0
 11 13  1  0
  9 14  1  0
 11 14  1  0
 12 15  1  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
D00553

> <Synonyms>
Prilocaine (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prilocaine (USP/INN)

> <Canonical_Smiles>
CCCNC(C)C(=Nc1ccccc1C)O

> <MMDid>
30625

> <Molecular_Formula>
C13H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.157563

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  2  0
 12 14  1  0
  7 15  2  0
 13 15  1  0
 16  8  1  1
 15 16  1  0
 17  6  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19  2  1  1
 10 19  1  0
 18 19  1  0
  3 20  1  0
 11 20  1  0
 19 20  1  0
 14 21  1  0
 20 22  1  1
M  END
> <Source_Id>
D00554

> <Synonyms>
Ethinylestradiol (JP15/INN)
 Ethinyl estradiol (USP)
 Estinyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethinylestradiol (JP15/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
30626

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  2  7  1  0
  3  7  1  0
  5  7  1  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
D00555

> <Synonyms>
Amobarbital (JP15/INN)
 Isomytal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amobarbital (JP15/INN)

> <Canonical_Smiles>
CCC1(CCC(C)C)C(=NC(=O)N=C1O)O

> <MMDid>
30627

> <Molecular_Formula>
C11H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.131743

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  5  7  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  8  9  2  0
  1 11  1  0
  6 11  1  0
 10 11  1  0
  2 12  1  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
M  END
> <Source_Id>
D00558

> <Synonyms>
Carbidopa (JP15/USP)
 Carbidopa monohydrate
 Lodosyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbidopa (JP15/USP)

> <Canonical_Smiles>
O.CNC(C)(Cc1ccc(O)c(O)c1)C(=O)O

> <MMDid>
30628

> <Molecular_Formula>
C11H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.110674

$$$$

  SciTegic01210910592D

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  7  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  8  9  2  0
 10 11  2  0
  5 12  1  0
  7 12  1  1
  8 13  1  0
 10 13  1  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
D00559

> <Synonyms>
Pramipexole hydrochloride hydrate (JAN)
 Pramipexole hydrochloride (USAN)
 Mirapex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pramipexole hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.CCCN[C@@H]1CCC2=C(C1)SC(=N)N2

> <MMDid>
30629

> <Molecular_Formula>
C10H21Cl2N3OS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.07823842

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  3 17  1  0
 15 18  1  0
 16 19  1  0
  7 20  2  0
  8 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  2  0
 12 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  1  0
 16 24  1  0
  4 25  1  0
 20 25  1  0
 21 25  1  0
  5 26  2  0
  6 27  2  0
 26 27  1  0
 22 29  1  0
 23 30  1  0
 26 31  1  0
 28 31  2  0
 17 32  1  0
 18 32  1  0
 19 32  1  0
 24 33  1  0
 27 33  1  0
 28 33  1  0
 28 34  1  0
M  END
> <Source_Id>
D00560

> <Synonyms>
Pimozide (JAN/USP/INN)
 Orap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimozide (JAN/USP/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3

> <MMDid>
30630

> <Molecular_Formula>
C28H29F2N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.2278684

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 13 14  1  0
  7 17  1  0
  8 17  1  0
  1 18  1  0
 15 18  2  0
  2 19  2  0
  3 19  1  0
  4 20  2  0
  5 20  1  0
 15 21  1  0
 16 22  2  0
 17 22  1  0
 21 22  1  0
  6 23  1  0
 21 23  2  0
 18 25  1  0
 19 26  1  0
  9 27  1  0
 24 27  2  0
 10 28  1  0
 11 28  1  0
 13 28  1  0
 12 29  1  0
 14 29  1  0
 24 29  1  0
 16 30  1  0
 20 30  1  0
 23 30  1  0
 24 31  1  0
M  END
> <Source_Id>
D00561

> <Synonyms>
Sertindole (USAN/INN)
 SerLect (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sertindole (USAN/INN)

> <Canonical_Smiles>
OC1=NCCN1CCN2CCC(CC2)c3cn(c4ccc(F)cc4)c5ccc(Cl)cc35

> <MMDid>
30631

> <Molecular_Formula>
C24H26ClFN4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.17791691

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  7  8  2  0
  6  9  2  0
  7  9  1  0
  6 10  1  0
  7 11  1  0
M  END
> <Source_Id>
D00562

> <Synonyms>
Propylthiouracil (JP15/USP/INN)
 Propylthiouracil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propylthiouracil (JP15/USP/INN)

> <Canonical_Smiles>
CCCc1cc(O)nc(S)n1

> <MMDid>
30632

> <Molecular_Formula>
C7H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.051384

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  1 12  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
 15 17  1  0
 14 18  1  0
 17 18  2  0
 17 19  1  0
 12 20  2  0
 18 21  1  0
 19 22  2  0
 16 23  1  0
 19 23  1  0
M  CHG  2  21  -1  24   1
M  END
> <Source_Id>
D00564

> <Synonyms>
Warfarin sodium (USP)
 Coumadin (TN)
 Jantoven (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Warfarin sodium (USP)

> <Canonical_Smiles>
[Na+].CC(=O)CC(C1=C([O-])c2ccccc2OC1=O)c3ccccc3

> <MMDid>
30633

> <Molecular_Formula>
C19H15NaO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.086805

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  2   8  -1  11   1
M  END
> <Source_Id>
D00566

> <Synonyms>
Sodium salicylate (JP15/USP)
 Salsonin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium salicylate (JP15/USP)

> <Canonical_Smiles>
[Na+].OC(=O)c1ccccc1[O-]

> <MMDid>
30634

> <Molecular_Formula>
C7H5NaO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.01364

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  3 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D00569

> <Synonyms>
Phenacetin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenacetin (JAN/INN)

> <Canonical_Smiles>
CCOc1ccc(cc1)N=C(C)O

> <MMDid>
30635

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
  1 12  1  0
  6 13  1  0
 10 13  2  0
  7 14  2  0
 11 15  2  0
 14 15  1  0
  8 16  1  0
 15 16  1  0
 11 17  1  0
  9 18  2  0
 17 18  1  0
 10 19  1  0
 13 20  1  0
 14 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
 12 23  2  0
 16 23  1  1
 12 24  1  0
 17 25  2  0
  2 26  1  0
 18 26  1  0
  3 27  1  0
 19 27  1  0
  4 28  1  0
 21 28  1  0
  5 29  1  0
 22 29  1  0
M  END
> <Source_Id>
D00570

> <Synonyms>
Colchicine (JP15/USP)
 Colchicine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colchicine (JP15/USP)

> <Canonical_Smiles>
COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)N=C(C)O

> <MMDid>
30636

> <Molecular_Formula>
C22H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.168189

$$$$

  SciTegic01210910592D

 23 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  7  14  -1  16  -1  18  -1  20  -1  21   2  22   1  23   1
M  END
> <Source_Id>
D00571

> <Synonyms>
Sodium calcium edetate (JAN/INN)
 Edetate calcium disodium anhydrous (USP)
 Calcium disodium versenate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium calcium edetate (JAN/INN)

> <Canonical_Smiles>
[Na+].[Na+].[Ca+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
30637

> <Molecular_Formula>
C10H12CaN2Na2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.0014992

$$$$

  SciTegic01210910592D

 95 99  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
  8 20  1  0
  9 21  1  0
  1 31  1  0
  2 31  1  0
 22 31  1  0
 14 32  2  0
 15 32  1  0
 23 32  1  0
 24 33  1  0
 26 33  2  0
 25 34  1  0
 27 34  2  0
 16 35  2  0
 17 35  1  0
 10 36  2  0
 33 36  1  0
 11 37  2  0
 36 37  1  0
 18 38  1  0
 12 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 29 45  1  0
 13 46  1  0
 19 47  1  0
 38 48  1  0
 40 49  1  0
 41 50  1  0
 42 51  1  0
 43 52  1  0
 44 53  1  0
 45 54  1  0
 46 55  1  0
 39 56  1  0
  3 59  1  0
  4 59  1  0
  5 59  1  0
 57 60  2  0
 57 61  1  0
 58 62  2  0
 27 63  1  0
 30 63  2  0
 20 64  1  0
 57 64  1  0
 26 65  1  0
 37 65  1  0
 30 66  1  0
 34 66  1  0
 38 67  1  0
 47 67  2  0
 39 68  1  0
 49 68  2  0
 40 69  1  0
 54 69  2  0
 41 70  1  0
 53 70  2  0
 42 71  1  0
 52 71  2  0
 43 72  1  0
 48 72  2  0
 44 73  1  0
 51 73  2  0
 45 74  1  0
 50 74  2  0
 55 75  2  0
 58 76  1  0
 75 76  1  0
 21 77  1  0
 46 77  1  0
 56 77  1  0
 28 78  1  0
 35 79  1  0
 47 80  1  0
 48 81  1  0
 49 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 53 86  1  0
 54 87  1  0
 55 88  1  0
 56 89  2  0
 58 90  1  0
 29 91  1  0
 59 91  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
M  END
> <Source_Id>
D00573

> <Synonyms>
Goserelin acetate (JAN)
 Zoladex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Goserelin acetate (JAN)

> <Canonical_Smiles>
CC(C)CC(N=C(O)C(COC(C)(C)C)N=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NNC(=N)O)O)O.CC(=O)O

> <MMDid>
30638

> <Molecular_Formula>
C61H88N18O16

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
18

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1328.662572

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  2 13  1  0
  8 13  1  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
 11 16  1  0
 12 17  2  0
M  END
> <Source_Id>
D00574

> <Synonyms>
Aminoglutethimide (USP/INN)
 Cytadren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminoglutethimide (USP/INN)

> <Canonical_Smiles>
CCC1(CCC(=NC1=O)O)c2ccc(N)cc2

> <MMDid>
30639

> <Molecular_Formula>
C13H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.121178

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
 17  9  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19 10  1  1
 18 19  1  0
 20  2  1  1
 11 20  1  0
 19 20  1  0
  4 21  1  0
 12 21  1  0
 20 21  1  0
 21 22  1  1
  3 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D00575

> <Synonyms>
Mestranol (JP15/USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mestranol (JP15/USP/INN)

> <Canonical_Smiles>
COc1ccc2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)[C@H]3CCc2c1

> <MMDid>
30640

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
  8 17  1  0
 16 17  2  0
  6 18  1  0
  7 18  1  0
  9 19  2  0
 16 19  1  0
 11 20  2  0
 17 20  1  0
 21 12  1  1
 20 21  1  0
 22 10  1  1
 21 22  1  0
 23 13  1  1
 22 23  1  0
 24  2  1  1
 14 24  1  0
 23 24  1  0
  3 25  1  0
 15 25  1  0
 24 25  1  0
 25 26  1  1
 18 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D00576

> <Synonyms>
Quinestrol (USAN/INN)
 Estrovis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinestrol (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OC5CCCC5)ccc34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
30641

> <Molecular_Formula>
C25H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.24023

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
 10  1  1  1
  2 11  1  0
  4 11  2  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  2  0
 10 15  1  0
 14 15  1  0
  6 16  1  0
 10 16  1  0
 12 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
  5 20  1  0
  7 20  2  0
  8 21  1  0
  9 21  2  0
  7 22  1  0
 15 22  2  0
  8 23  2  0
  6 24  1  0
  9 24  1  0
 23 24  1  0
 16 25  1  1
M  END
> <Source_Id>
D00578

> <Synonyms>
Voriconazole (JAN/USAN/INN)
 Vfend (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Voriconazole (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F

> <MMDid>
30642

> <Molecular_Formula>
C16H14F3N5O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.1150446

$$$$

  SciTegic01210910592D

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  1  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  CHG  6   3  -1   4  -1   5  -1   8   1   9   1  10   1
M  END
> <Source_Id>
D00579

> <Synonyms>
Foscarnet sodium (USAN/INN)
 Foscavir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Foscarnet sodium (USAN/INN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[O-]C(=O)P(=O)([O-])[O-]

> <MMDid>
30643

> <Molecular_Formula>
CNa3O5P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.917647

$$$$

  SciTegic01210910592D

 43 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Sb  0  1
    0.0000    0.0000    0.0000 Sb  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
M  CHG  8   9  -1  10  -1  11  -1  13  -1  22  -1  23  -1  24  -1  26  -1
M  CHG  6  27   1  28   1  29   1  30  -1  41  -1  42   3
M  END
> <Source_Id>
D00582

> <Synonyms>
Sodium stibogluconate (INN)
 Pentostam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium stibogluconate (INN)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.[OH-].[OH-].[Na+].[Na+].[Na+].[Sb+3].[Sb+4].OCC(O)C([O-])C([O-])C([O-])C(=O)[O-].OCC(O)C([O-])C([O-])C([O-])C(=O)[O-]

> <MMDid>
30644

> <Molecular_Formula>
C12H38Na3O26Sb2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.942086

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  5  1  0
  1  6  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  3  8  1  0
  4  9  1  0
M  END
> <Source_Id>
D00584

> <Synonyms>
Fluorouracil (JP15/USP/INN)
 5-FU (TN)
 Adrucil (TN)
 Carac (TN)
 Fluoroplex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluorouracil (JP15/USP/INN)

> <Canonical_Smiles>
Oc1ncc(F)c(O)n1

> <MMDid>
30645

> <Molecular_Formula>
C4H3FN2O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.0178562

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  9  1  0
  7 10  2  0
  8 12  1  0
 11 13  1  0
  5 15  3  0
 14 16  1  0
  6 19  2  0
  7 19  1  0
  8 20  1  0
 17 20  2  0
  9 21  2  0
 10 21  1  0
 11 22  1  0
 17 22  1  0
 13 23  1  0
 20 23  1  0
 24 12  1  1
 18 25  1  0
 25 19  1  1
 26 14  1  1
 24 26  1  0
 23 27  2  0
 24 27  1  0
 25 27  1  0
 28  2  1  1
 18 28  1  0
 26 28  1  0
 15 29  1  0
 16 29  1  0
 28 29  1  0
  3 30  1  0
  4 30  1  0
 21 30  1  0
 22 31  2  0
 29 32  1  1
M  END
> <Source_Id>
D00585

> <Synonyms>
Mifepristone (USAN/INN)
 Mifeprex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mifepristone (USAN/INN)

> <Canonical_Smiles>
CC#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](C[C@]12C)c5ccc(cc5)N(C)C

> <MMDid>
30646

> <Molecular_Formula>
C29H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.266779

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  6  1  0
  2  6  1  0
  3  7  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
  8  9  2  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
 10 15  2  0
  9 16  1  0
 10 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <Source_Id>
D00586

> <Synonyms>
Flutamide (JAN/USP/INN)
 Eulexin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutamide (JAN/USP/INN)

> <Canonical_Smiles>
CC(C)C(=Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)O

> <MMDid>
30647

> <Molecular_Formula>
C11H11F3N2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.0721776

$$$$

  SciTegic01210910592D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
 10  1  1  1
  9 10  1  0
  7 11  2  0
  8 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 14 17  2  0
 15 17  1  0
 12 18  1  0
 13 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
  5 21  1  0
  6 21  1  0
 15 21  1  0
  8 22  1  0
 10 22  1  0
 14 22  1  0
 16 23  2  0
 18 24  2  0
 18 25  1  0
  9 26  1  0
 17 26  1  0
 29 31  1  0
 30 32  1  0
 36 27  1  1
 35 36  1  0
 33 37  2  0
 34 38  2  0
 33 39  1  0
 37 40  1  0
 39 41  2  0
 37 42  1  0
 38 42  1  0
 40 43  2  0
 41 43  1  0
 38 44  1  0
 39 45  1  0
 28 46  1  0
 29 46  1  0
 30 46  1  0
 31 47  1  0
 32 47  1  0
 41 47  1  0
 34 48  1  0
 36 48  1  0
 40 48  1  0
 42 49  2  0
 44 50  2  0
 44 51  1  0
 35 52  1  0
 43 52  1  0
M  END
> <Source_Id>
D00588

> <Synonyms>
Levofloxacin hydrate (JAN)
 Levofloxacin (USAN)
 LVFX
 Iquix (TN)
 Levaquin (TN)
 Quixin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levofloxacin hydrate (JAN)

> <Canonical_Smiles>
O.C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O.C[C@@H]5COc6c(N7CCN(C)CC7)c(F)cc8C(=O)C(=CN5c68)C(=O)O

> <MMDid>
30648

> <Molecular_Formula>
C36H42F2N6O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
6

> <O_Count>
9

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
740.2981354

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  1 10  1  0
  8 10  1  0
  3 11  1  0
  4 11  1  0
  7 12  2  0
  9 13  2  0
  7 14  1  0
 12 15  1  0
 14 16  2  0
 12 17  1  0
 13 17  1  0
 15 18  2  0
 16 18  1  0
 13 19  1  0
 14 20  1  0
  5 21  1  0
 10 21  1  0
  6 22  1  0
  8 22  1  0
 16 22  1  0
  9 23  1  0
 11 23  1  0
 15 23  1  0
 17 24  2  0
 19 25  2  0
 19 26  1  0
  2 27  1  0
 18 27  1  0
 30 31  1  0
 32 33  1  0
 28 37  1  0
 35 37  1  0
 30 38  1  0
 31 38  1  0
 34 39  2  0
 36 40  2  0
 34 41  1  0
 39 42  1  0
 41 43  2  0
 39 44  1  0
 40 44  1  0
 42 45  2  0
 43 45  1  0
 40 46  1  0
 41 47  1  0
 32 48  1  0
 37 48  1  0
 33 49  1  0
 35 49  1  0
 43 49  1  0
 36 50  1  0
 38 50  1  0
 42 50  1  0
 44 51  2  0
 46 52  2  0
 46 53  1  0
 29 54  1  0
 45 54  1  0
M  END
> <Source_Id>
D00589

> <Synonyms>
Gatifloxacin hydrate (JAN)
 Gatifloxacin (USAN/INN)
 GFLX
 Gatiflo (TN)
 Tequin (TN)
 Zymar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gatifloxacin hydrate (JAN)

> <Canonical_Smiles>
O.O.O.COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O.COc5c(N6CCNC(C)C6)c(F)cc7C(=O)C(=CN(C8CC8)c57)C(=O)O

> <MMDid>
30649

> <Molecular_Formula>
C38H50F2N6O11

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
11

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.3505654

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  2  7  1  0
  5  7  1  0
  6  8  1  0
  8  9  2  0
  4 10  1  0
  7 10  2  0
  8 11  1  0
M  END
> <Source_Id>
D00591

> <Synonyms>
Ethionamide (JP15/USP/INN)
 Trecator-SC (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethionamide (JP15/USP/INN)

> <Canonical_Smiles>
CCc1cc(ccn1)C(=N)S

> <MMDid>
30650

> <Molecular_Formula>
C8H10N2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.056469

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  2 16  1  0
  5 16  1  0
  6 16  1  0
  3 17  1  0
 15 17  1  0
  7 18  2  0
  8 18  1  0
 13 18  1  0
  9 19  1  0
 10 19  1  0
 11 20  2  0
 12 20  1  0
  4 21  1  0
 17 21  2  0
 21 22  1  0
 14 25  1  0
 24 25  2  0
 19 26  1  0
 23 26  2  0
 23 27  1  0
 15 28  1  0
 22 28  1  0
 24 28  1  0
 22 29  2  0
 23 30  1  0
 24 31  1  0
 20 34  1  0
 27 34  1  0
 32 34  2  0
 33 34  2  0
M  END
> <Source_Id>
D00593

> <Synonyms>
Glimepiride (JAN/USP/INN)
 Amaryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glimepiride (JAN/USP/INN)

> <Canonical_Smiles>
CCC1=C(C)CN(C(=NCCc2ccc(cc2)S(=O)(=O)NC(=NC3CCC(C)CC3)O)O)C1=O

> <MMDid>
30651

> <Molecular_Formula>
C24H34N4O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.224992

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  6  7  2  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  2  0
  8 14  1  0
  9 15  1  0
  2 19  1  0
  3 19  1  0
 16 19  1  0
 12 20  1  0
 17 20  2  0
 18 20  1  0
 10 21  2  0
 13 22  1  0
 23 16  1  1
 21 23  1  0
 11 24  2  0
 21 24  1  0
 17 25  1  0
 22 25  2  0
 18 26  1  0
 22 27  1  0
 23 28  1  0
 26 28  2  0
 14 29  1  0
 15 29  1  0
 24 29  1  0
 26 30  1  0
 27 31  2  0
 27 32  1  0
  4 33  1  0
 25 33  1  0
M  END
> <Source_Id>
D00594

> <Synonyms>
Repaglinide (JAN/USP/INN)
 Prandin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Repaglinide (JAN/USP/INN)

> <Canonical_Smiles>
CCOc1cc(CC(=N[C@H](CC(C)C)c2ccccc2N3CCCCC3)O)ccc1C(=O)O

> <MMDid>
30652

> <Molecular_Formula>
C27H36N2O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.267508

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
 10 11  1  0
  5 13  2  0
  6 13  1  0
 12 13  1  0
  7 14  2  0
  8 14  1  0
 12 15  1  0
  4 16  2  0
 15 17  1  0
  9 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
  1 21  1  0
 10 21  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 11 24  1  0
 14 24  1  0
 15 25  1  0
 18 25  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
M  END
> <Source_Id>
D00596

> <Synonyms>
Rosiglitazone maleate (JAN/USAN)
 Avandia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosiglitazone maleate (JAN/USAN)

> <Canonical_Smiles>
CN(CCOc1ccc(CC2SC(=O)N=C2O)cc1)c3ccccn3.OC(=O)\C=C/C(=O)O

> <MMDid>
30653

> <Molecular_Formula>
C22H23N3O7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.125673

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  2 12  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  1  0
  9 16  1  0
 13 16  1  0
  8 17  1  0
 16 17  2  0
  6 18  1  0
 10 19  1  0
 12 19  1  0
 14 20  1  0
 18 20  2  0
 13 21  2  0
 15 22  1  0
 18 23  1  0
 11 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D00597

> <Synonyms>
Acebutolol hydrochloride (JP15/USP)
 Sectral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acebutolol hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCCC(=Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C)O

> <MMDid>
30654

> <Molecular_Formula>
C18H29ClN2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.18158571

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  5 15  2  0
  6 15  1  0
  9 15  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
 11 17  1  0
 13 17  1  0
  7 18  2  0
  8 18  1  0
 11 19  1  0
 14 19  1  0
 17 20  1  0
 10 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D00598

> <Synonyms>
Betaxolol hydrochloride (JAN/USP)
 Betoptic (TN)
 Kerlone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betaxolol hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1

> <MMDid>
30655

> <Molecular_Formula>
C18H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.19142171

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  5 13  1  0
 12 13  2  0
  6 14  2  0
 12 14  1  0
  8 15  1  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
  9 17  1  0
 16 17  1  0
 13 18  1  0
 15 18  2  0
 11 19  1  0
 15 20  1  0
 10 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D00599

> <Synonyms>
Carteolol hydrochloride (JP15/USP)
 Cartrol (TN)
 Ocupress (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carteolol hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)COc1cccc2N=C(O)CCc12

> <MMDid>
30656

> <Molecular_Formula>
C16H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.15537071

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  2  0
  1 13  1  0
  7 13  1  0
  5 14  2  0
  6 14  1  0
  8 14  1  0
  9 15  1  0
 11 15  2  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
 12 18  1  0
 15 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
M  END
> <Source_Id>
D00600

> <Synonyms>
Labetalol hydrochloride (JAN/USP)
 Normodyne (TN)
 Trandate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Labetalol hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=N)O

> <MMDid>
30657

> <Molecular_Formula>
C19H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.15537071

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  8 13  1  0
 10 14  1  0
 11 14  1  0
  6 15  2  0
  7 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
  3 18  1  0
  9 18  1  0
 11 19  1  0
 15 19  1  0
 23 25  1  0
 24 26  2  0
 27 28  1  0
 20 31  1  0
 21 31  1  0
 23 32  2  0
 24 32  1  0
 27 32  1  0
 29 33  1  0
 30 33  1  0
 25 34  2  0
 26 34  1  0
 29 35  1  0
 31 35  1  0
 33 36  1  0
 22 37  1  0
 28 37  1  0
 30 38  1  0
 34 38  1  0
 39 40  1  0
 39 41  1  0
 40 42  1  0
 39 43  1  1
 40 44  1  1
 41 45  2  0
 41 46  1  0
 42 47  2  0
 42 48  1  0
M  END
> <Source_Id>
D00601

> <Synonyms>
Metoprolol tartrate (JP15/USP)
 Lopressor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoprolol tartrate (JP15/USP)

> <Canonical_Smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc2ccc(OCC(O)CNC(C)C)cc2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
30658

> <Molecular_Formula>
C34H56N2O12

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.383328

$$$$

  SciTegic01210910592D

 47 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 14  1  0
  9 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 12 19  1  0
 18 19  1  0
 15 20  1  1
 13 21  1  0
 17 21  1  0
 25 26  1  0
 27 28  2  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 35  1  0
 30 35  1  0
 33 36  1  0
 34 36  1  0
 31 37  2  0
 35 37  1  0
 32 38  2  0
 37 38  1  0
 22 39  1  0
 23 39  1  0
 24 39  1  0
 33 40  1  0
 39 40  1  0
 36 41  1  1
 34 42  1  0
 38 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D00602

> <Synonyms>
Penbutolol sulfate (JP15/USP)
 Levatol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penbutolol sulfate (JP15/USP)

> <Canonical_Smiles>
CC(C)(C)NC[C@H](O)COc1ccccc1C2CCCC2.CC(C)(C)NC[C@H](O)COc3ccccc3C4CCCC4.OS(=O)(=O)O

> <MMDid>
30659

> <Molecular_Formula>
C36H60N2O8S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.407039

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  8 14  1  0
 13 14  1  0
 11 15  2  0
 12 16  2  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
 10 18  1  1
  6 19  1  0
  7 19  1  0
  9 20  1  0
 12 20  1  0
 15 21  1  0
 16 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D00603

> <Synonyms>
Timolol maleate (JP15/USP)
 Blocadren (TN)
 Istalol (TN)
 Timoptic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timolol maleate (JP15/USP)

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2.OC(=O)\C=C/C(=O)O

> <MMDid>
30660

> <Molecular_Formula>
C17H28N4O7S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.167872

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  6  8  2  0
  7  8  1  0
  6 10  1  0
  7 11  1  0
  4 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
  8 14  1  0
  9 14  1  0
M  END
> <Source_Id>
D00604

> <Synonyms>
Clonidine hydrochloride (JP15/USP)
 Catapres (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clonidine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.Clc1cccc(Cl)c1NC2=NCCN2

> <MMDid>
30661

> <Molecular_Formula>
C9H10Cl3N3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.99403013

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  4 13  2  0
  8 14  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D00605

> <Synonyms>
Guanabenz acetate (JP15/USP)
 Wytensin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanabenz acetate (JP15/USP)

> <Canonical_Smiles>
CC(=O)O.NC(=N)N\N=C\c1c(Cl)cccc1Cl

> <MMDid>
30662

> <Molecular_Formula>
C10H12Cl2N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.03373142

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  4  8  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  8 15  1  0
M  END
> <Source_Id>
D00606

> <Synonyms>
Guanfacine hydrochloride (JAN/USP)
 Tenex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanfacine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.NC(=N)N=C(O)Cc1c(Cl)cccc1Cl

> <MMDid>
30663

> <Molecular_Formula>
C9H10Cl3N3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.98894513

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  8  1  0
  4 10  1  0
  5 10  1  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  9 13  1  0
  7 14  1  0
 10 14  1  0
  8 15  1  0
 10 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 21 23  1  0
 22 23  1  0
 19 25  1  0
 20 25  1  0
 24 26  2  0
 24 27  1  0
 21 28  1  0
 24 28  1  0
 22 29  1  0
 25 29  1  0
 23 30  1  0
 25 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D00607

> <Synonyms>
Guanadrel sulfate (USP)
 Hylorel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanadrel sulfate (USP)

> <Canonical_Smiles>
NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC3COC4(CCCCC4)O3.OS(=O)(=O)O

> <MMDid>
30664

> <Molecular_Formula>
C20H40N6O8S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.262835

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  1  0
 11 14  2  0
 12 15  2  0
 14 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
 11 18  1  0
 12 19  1  0
 18 19  2  0
 13 20  1  0
 14 21  1  0
 20 22  1  0
 21 24  2  0
 15 25  1  0
 23 25  2  0
 21 26  1  0
 23 26  1  0
  7 27  1  0
  8 27  1  0
 22 27  1  0
  9 28  1  0
 10 28  1  0
 23 28  1  0
 22 29  2  0
  1 30  1  0
 18 30  1  0
  2 31  1  0
 19 31  1  0
 13 32  1  0
 16 32  1  0
 17 33  1  0
 20 33  1  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D00608

> <Synonyms>
Doxazosin mesilate (JAN)
 Doxazosin mesylate (USAN)
 Cardura (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxazosin mesilate (JAN)

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4.CS(=O)(=O)O

> <MMDid>
30665

> <Molecular_Formula>
C24H29N5O8S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.173686

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3  9  2  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  4 14  2  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 14 18  1  0
 17 20  2  0
 13 21  1  0
 19 21  2  0
 17 22  1  0
 19 22  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
  7 24  1  0
  8 24  1  0
 19 24  1  0
 18 25  2  0
  1 26  1  0
 15 26  1  0
  2 27  1  0
 16 27  1  0
  9 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D00609

> <Synonyms>
Prazosin hydrochloride (JAN/USP)
 Minipress (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prazosin hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4

> <MMDid>
30666

> <Molecular_Formula>
C19H22ClN5O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.13603271

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  4 14  1  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 14 18  1  0
 17 20  2  0
 13 21  1  0
 19 21  2  0
 17 22  1  0
 19 22  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
  7 24  1  0
  8 24  1  0
 19 24  1  0
 18 25  2  0
  1 26  1  0
 15 26  1  0
  2 27  1  0
 16 27  1  0
  9 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D00610

> <Synonyms>
Terazosin hydrochloride hydrate (JAN)
 Terazosin hydrochloride (USAN)
 Hytrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terazosin hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.O.Cl.COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4

> <MMDid>
30667

> <Molecular_Formula>
C19H30ClN5O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.18846271

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  1  0
  5  8  1  0
  7  8  1  0
  6  9  1  0
  7  9  1  0
  1 10  1  0
  2 10  1  0
  8 10  1  0
  3 11  1  0
  9 11  1  0
 10 11  1  0
  4 12  1  0
 11 12  1  0
M  END
> <Source_Id>
D00611

> <Synonyms>
Mecamylamine hydrochloride (USP)
 Inversine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mecamylamine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CNC1(C)C2CCC(C2)C1(C)C

> <MMDid>
30668

> <Molecular_Formula>
C11H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.14407671

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 13  1  0
  8 17  2  0
  9 17  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 15 18  1  0
 16 19  1  0
 12 20  1  0
 19 21  1  0
 20 21  1  0
 14 23  1  0
 19 23  1  0
 22 23  1  0
 15 24  1  0
 21 24  1  0
 22 24  1  0
 22 25  2  0
 13 26  1  0
 16 26  1  0
 20 26  1  0
 29 30  1  0
 29 33  1  0
 31 33  1  0
 31 34  1  0
 27 35  1  0
 28 35  1  0
 33 35  1  0
 30 36  1  0
 32 36  1  0
 34 36  1  0
 35 36  1  0
 34 37  2  0
 32 41  1  0
 38 41  1  0
 39 41  2  0
 40 41  2  0
M  CHG  2  26   1  38  -1
M  END
> <Source_Id>
D00612

> <Synonyms>
Trimetaphan camsilate (JAN/INN)
 Trimetaphan camsylate
 Arfonad (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetaphan camsilate (JAN/INN)

> <Canonical_Smiles>
CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C3N(Cc4ccccc4)C5C[S+]6CCCC6C5N3Cc7ccccc7

> <MMDid>
30669

> <Molecular_Formula>
C32H40N2O5S2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.237865

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  7 12  2  0
 11 12  1  0
  8 13  1  0
  9 13  1  0
 12 13  1  0
  7 14  1  0
 11 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
  6 18  1  0
  8 18  1  0
 10 19  1  0
 14 20  1  0
 16 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D00613

> <Synonyms>
Fenoldopam mesylate (USP)
 Corlopam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenoldopam mesylate (USP)

> <Canonical_Smiles>
CS(=O)(=O)O.Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23

> <MMDid>
30670

> <Molecular_Formula>
C17H20ClNO6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.06998771

$$$$

  SciTegic01210910592D

 17  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Fe  0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 12 13  2  0
M  CHG  4  11  -1  12  -1  14   1  15   1
M  RAD  5   1   1   3   1   5   1   7   1   9   1
M  END
> <Source_Id>
D00614

> <Synonyms>
Sodium nitroprusside hydrate (JAN)
 Sodium nitroprusside (USP)
 Nitropress (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium nitroprusside hydrate (JAN)

> <Canonical_Smiles>
O.O.[Na+].[Na+].[FeH3-].[N-]=O.N#[C].N#[C].N#[C].N#[C].N#[C]

> <MMDid>
30671

> <Molecular_Formula>
C5H7FeN6Na2O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.9771188

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  2 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 16 17  1  0
 15 18  2  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 14 21  1  0
  9 22  1  0
 12 23  1  0
 15 23  1  0
 19 24  2  0
 20 25  2  0
  3 26  1  0
 19 26  1  0
 10 27  1  0
 11 27  1  0
  4 28  1  0
 20 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 32 34  2  0
 33 34  1  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D00615

> <Synonyms>
Amlodipine besilate (JAN)
 Amlodipine besylate (USAN)
 Norvasc (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amlodipine besilate (JAN)

> <Canonical_Smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.OS(=O)(=O)c3ccccc3

> <MMDid>
30672

> <Molecular_Formula>
C26H31ClN2O8S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.14896671

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  1 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
 21 16  1  1
 20 21  1  0
 20 22  1  0
  2 23  1  0
  3 23  1  0
 13 23  1  0
 14 24  1  0
 18 24  1  0
 22 24  1  0
 15 25  2  0
 22 26  2  0
  4 27  1  0
 17 27  1  0
 15 28  1  0
 20 28  1  1
 19 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D00616

> <Synonyms>
Diltiazem hydrochloride (JP15/USP)
 Cardizem (TN)
 Cartia XT (TN)
 Dilacor XR (TN)
 Dilt-CD (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diltiazem hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C

> <MMDid>
30673

> <Molecular_Formula>
C22H27ClN2O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.13800671

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  1  0
  1 17  1  0
  2 18  1  0
  9 19  2  0
 10 19  1  0
 16 19  1  0
 11 20  1  0
 15 20  2  0
 12 21  2  0
 15 21  1  0
 17 22  2  0
 18 23  2  0
 20 24  1  0
 22 24  1  0
 23 24  1  0
 22 25  1  0
 23 26  1  0
 17 27  1  0
 18 27  1  0
  3 28  1  0
 13 28  1  0
 16 28  1  0
 21 29  1  0
 25 30  2  0
 26 31  2  0
 29 32  2  0
 29 33  2  0
  4 34  1  0
 25 34  1  0
 14 35  1  0
 26 35  1  0
M  END
> <Source_Id>
D00617

> <Synonyms>
Nicardipine hydrochloride (JP15/USAN)
 Cardene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicardipine hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCN(C)Cc3ccccc3)C

> <MMDid>
30674

> <Molecular_Formula>
C26H30ClN3O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.18231471

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  1 11  1  0
  2 11  1  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
  8 14  2  0
  9 15  2  0
 14 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 16 18  1  0
 17 18  1  0
 16 19  1  0
 17 20  1  0
 12 21  1  0
 13 21  1  0
 15 22  1  0
 19 23  2  0
 20 24  2  0
 22 25  2  0
 22 26  2  0
  5 27  1  0
 19 27  1  0
 10 28  1  0
 20 28  1  0
M  END
> <Source_Id>
D00618

> <Synonyms>
Nisoldipine (JAN/USAN/INN)
 Sular (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nisoldipine (JAN/USAN/INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OCC(C)C)C

> <MMDid>
30675

> <Molecular_Formula>
C20H24N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.163438

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  9 11  2  0
 10 12  2  0
  8 14  1  0
  8 15  1  0
 13 16  1  0
  1 20  1  0
  2 20  1  0
  9 21  1  0
 13 21  1  0
 17 21  2  0
 10 22  1  0
 18 22  2  0
 11 23  1  0
 12 24  1  0
 17 25  1  0
 23 25  2  0
 18 26  1  0
 24 26  2  0
 14 27  1  0
 19 27  1  0
 20 27  1  0
 22 27  1  0
 19 28  3  0
  3 29  1  0
 15 29  1  0
 16 29  1  0
  4 30  1  0
 23 30  1  0
  5 31  1  0
 24 31  1  0
  6 32  1  0
 25 32  1  0
  7 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D00619

> <Synonyms>
Verapamil hydrochloride (JP15/USP)
 Calan (TN)
 Covera-hs (TN)
 Vasolan (TN)
 Verelan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Verapamil hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <MMDid>
30676

> <Molecular_Formula>
C27H39ClN2O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.25983571

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  1  0
  8 17  2  0
  9 17  1  0
 12 17  1  0
 10 18  2  0
 13 18  1  0
 15 19  1  0
 20 14  1  1
 11 21  2  0
 18 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  1  0
 19 25  1  1
 20 25  1  0
 16 26  1  0
 21 26  1  0
 23 26  1  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
 24 30  2  0
  2 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D00620

> <Synonyms>
Benazepril hydrochloride (JAN/USAN)
 Lotensin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benazepril hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]2CCc3ccccc3N(CC(=O)O)C2=O

> <MMDid>
30677

> <Molecular_Formula>
C24H29ClN2O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.17650071

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  1  0
  7 13  1  0
 14  2  1  1
  8 15  2  0
  9 15  1  0
 11 15  1  0
 16 12  1  1
 10 17  1  0
 14 18  1  0
 17 19  1  1
 16 20  1  0
 14 21  1  0
 16 21  1  0
 13 22  1  0
 17 22  1  0
 18 22  1  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
 20 26  2  0
  3 27  1  0
 20 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
M  END
> <Source_Id>
D00621

> <Synonyms>
Enalapril maleate (JAN/USP)
 Renivace (TN)
 Vasotec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enalapril maleate (JAN/USP)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
30678

> <Molecular_Formula>
C24H32N2O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.210783

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  1  0
  8 14  2  0
 11 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
  2 22  1  0
  3 22  1  0
 13 23  2  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 19 25  1  0
 20 25  1  0
 25 24  1  1
 19 26  1  0
 21 27  1  0
  4 28  1  0
 26 29  1  1
 22 30  1  0
 20 31  1  0
 26 31  1  0
 27 31  1  0
 27 32  2  0
 28 33  2  0
 29 34  2  0
 29 35  1  0
 28 37  1  0
 30 37  1  0
 30 38  1  0
 18 39  1  0
 21 39  1  0
 36 39  2  0
 38 39  1  0
M  CHG  2  35  -1  40   1
M  END
> <Source_Id>
D00622

> <Synonyms>
Fosinopril sodium (USAN)
 Monopril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosinopril sodium (USAN)

> <Canonical_Smiles>
[Na+].CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@H](C[C@@H]2C(=O)[O-])C3CCCCC3)C(C)C

> <MMDid>
30679

> <Molecular_Formula>
C30H45NNaO7P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.283136

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
 17  2  1  1
  9 18  2  0
 10 18  1  0
 11 18  1  0
 13 19  1  0
 14 19  2  0
 15 20  2  0
 16 20  1  0
 19 20  1  0
 21 12  1  1
 13 22  1  0
 14 23  1  0
 15 24  1  0
 23 24  2  0
 17 25  1  0
 22 26  1  1
 21 27  1  0
 17 28  1  0
 21 28  1  0
 16 29  1  0
 22 29  1  0
 25 29  1  0
 25 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
  3 34  1  0
 23 34  1  0
  4 35  1  0
 24 35  1  0
  5 36  1  0
 27 36  1  0
M  END
> <Source_Id>
D00623

> <Synonyms>
Moexipril hydrochloride (USAN)
 Univasc (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moexipril hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2Cc3cc(OC)c(OC)cc3C[C@@H]2C(=O)O

> <MMDid>
30680

> <Molecular_Formula>
C27H35ClN2O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.21328071

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
 12  3  1  1
 13  9  1  1
 11 13  1  0
 14  8  1  1
 15 10  1  1
 13 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  1
 14 19  1  0
 12 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  1  0
 17 22  2  0
 18 23  2  0
 18 24  1  0
 19 25  2  0
  5 26  1  0
 19 26  1  0
 27 30  1  0
 28 30  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source_Id>
D00624

> <Synonyms>
Perindopril erbumine (JAN/USAN)
 Aceon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perindopril erbumine (JAN/USAN)

> <Canonical_Smiles>
CCC[C@@H](N[C@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)OCC.CC(C)(C)N

> <MMDid>
30681

> <Molecular_Formula>
C23H43N3O5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.320272

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  5  4  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  1  9  1  0
  3  9  1  0
  5  9  1  0
  2 10  1  0
  4 11  1  0
  6 12  1  1
  7 13  1  1
  8 14  1  1
M  END
> <Source_Id>
D00625

> <Synonyms>
Miglitol (JAN/USAN/INN)
 Glyset (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miglitol (JAN/USAN/INN)

> <Canonical_Smiles>
OCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO

> <MMDid>
30682

> <Molecular_Formula>
C8H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.110674

$$$$

  SciTegic01210910592D

 45 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 16 18  1  0
 17 19  2  0
  2 21  1  0
 16 22  2  0
 17 22  1  0
 20 22  1  0
 18 23  2  0
 19 23  1  0
 10 24  1  0
 11 24  1  0
 12 25  2  0
 23 25  1  0
 13 26  2  0
 25 26  1  0
 14 27  1  0
 15 28  2  0
 27 29  2  0
 28 29  1  0
 26 30  1  0
 27 31  1  0
 28 34  1  0
 32 34  2  0
 30 35  2  0
 30 36  1  0
 35 37  1  0
 36 38  2  0
 37 38  1  0
 20 39  1  0
 29 39  1  0
 32 39  1  0
 31 40  2  0
 33 41  2  0
  3 42  1  0
 32 42  1  0
 21 43  1  0
 31 43  1  0
 21 44  1  0
 33 44  1  0
 24 45  1  0
 33 45  1  0
M  END
> <Source_Id>
D00626

> <Synonyms>
Candesartan cilexetil (JAN/USAN)
 Atacand (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Candesartan cilexetil (JAN/USAN)

> <Canonical_Smiles>
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6

> <MMDid>
30683

> <Molecular_Formula>
C33H34N6O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.253984

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
 10 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  1  0
  6 16  1  0
  1 18  2  0
  8 18  1  0
  2 19  1  0
  9 19  1  0
  7 20  1  0
 10 20  2  0
 11 21  2  0
 17 21  1  0
 18 21  1  0
 12 22  1  0
 17 22  1  0
 13 23  1  0
 19 23  1  0
 14 24  1  0
 20 24  1  0
 15 25  1  0
  3 26  1  0
  4 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  0
M  END
> <Source_Id>
D00628

> <Synonyms>
Secalciferol (JAN/USAN/INN)
 Osteo D (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Secalciferol (JAN/USAN/INN)

> <Canonical_Smiles>
CC(CC[C@H](O)C(C)(C)O)C1CCC2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
30684

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  2 10  1  0
  3 11  1  0
  7 12  1  0
  9 12  2  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 14 16  1  0
 15 16  1  0
 14 17  1  0
 15 18  1  0
 10 19  1  0
 11 19  1  0
 13 20  1  0
 17 21  2  0
 18 22  2  0
 20 23  2  0
 20 24  2  0
  4 25  1  0
 17 25  1  0
  5 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D00629

> <Synonyms>
Nitrendipine (JP15/USAN/INN)
 Baypress (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrendipine (JP15/USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC)C

> <MMDid>
30685

> <Molecular_Formula>
C18H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.132138

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  8  1  1
  7  9  2  0
  7 10  2  0
  1 11  1  0
  6 11  1  1
  2 12  1  0
  5 12  1  1
  4 13  1  1
  7 13  1  0
M  END
> <Source_Id>
D00630

> <Synonyms>
Isosorbide mononitrate (JAN/USP/INN)
 Imdur (TN)
 Ismo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isosorbide mononitrate (JAN/USP/INN)

> <Canonical_Smiles>
O[C@@H]1CO[C@H]2[C@H](CO[C@@H]12)ON(=O)=O

> <MMDid>
30686

> <Molecular_Formula>
C6H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.042989

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  1 21  1  0
  2 21  1  0
 19 21  1  0
 11 22  2  0
 12 22  1  0
 17 22  1  0
 13 23  2  0
 14 23  1  0
 18 24  1  0
 20 24  1  0
 15 25  1  0
 16 25  1  0
 24 25  1  0
 17 26  1  0
 18 26  1  0
 23 26  1  0
 19 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D00631

> <Synonyms>
Bepridil hydrochloride hydrate (JAN)
 Bepridil hydrochloride (USAN)
 Vascor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bepridil hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3

> <MMDid>
30687

> <Molecular_Formula>
C24H37ClN2O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.25435571

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  1  0
 10 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 17 18  2  0
 11 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source_Id>
D00632

> <Synonyms>
Dobutamine hydrochloride (JP15/USP)
 Dobutrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dobutamine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2

> <MMDid>
30688

> <Molecular_Formula>
C18H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.14447171

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  3  6  1  0
  5  6  2  0
  2  7  1  0
  5  8  1  0
  7  8  2  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
D00633

> <Synonyms>
Dopamine hydrochloride (JP15/USP)
 Actopamin (TN)
 Intropin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dopamine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.NCCc1ccc(O)c(O)c1

> <MMDid>
30689

> <Molecular_Formula>
C8H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.05565671

$$$$

  SciTegic01210910592D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  3 15  1  0
  4 15  1  0
  5 16  2  0
  6 16  1  0
 12 16  1  0
 11 17  1  0
 13 17  1  0
  7 18  2  0
  8 18  1  0
 11 19  1  0
 14 19  1  0
 17 20  1  0
  9 21  1  0
 12 21  1  0
 10 22  1  0
 15 22  1  0
 13 23  1  0
 18 23  1  0
 28 30  1  0
 29 31  2  0
 32 33  1  0
 24 37  1  0
 25 37  1  0
 26 38  1  0
 27 38  1  0
 28 39  2  0
 29 39  1  0
 35 39  1  0
 34 40  1  0
 36 40  1  0
 30 41  2  0
 31 41  1  0
 34 42  1  0
 37 42  1  0
 40 43  1  0
 32 44  1  0
 35 44  1  0
 33 45  1  0
 38 45  1  0
 36 46  1  0
 41 46  1  0
 47 48  2  0
 47 49  1  0
 48 50  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 50 54  1  0
M  END
> <Source_Id>
D00634

> <Synonyms>
Bisoprolol fumarate (JAN/USP)
 Zebeta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisoprolol fumarate (JAN/USP)

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc2ccc(COCCOC(C)C)cc2.OC(=O)\C=C\C(=O)O

> <MMDid>
30690

> <Molecular_Formula>
C40H66N2O12

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.461578

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  8 13  1  0
 10 14  1  0
 11 14  1  0
  6 15  2  0
  7 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
  3 18  1  0
  9 18  1  0
 11 19  1  0
 15 19  1  0
 23 25  1  0
 24 26  2  0
 27 28  1  0
 20 31  1  0
 21 31  1  0
 23 32  2  0
 24 32  1  0
 27 32  1  0
 29 33  1  0
 30 33  1  0
 25 34  2  0
 26 34  1  0
 29 35  1  0
 31 35  1  0
 33 36  1  0
 22 37  1  0
 28 37  1  0
 30 38  1  0
 34 38  1  0
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 42 46  1  0
M  END
> <Source_Id>
D00635

> <Synonyms>
Metoprolol succinate (USP)
 Toprol XL (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoprolol succinate (USP)

> <Canonical_Smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc2ccc(OCC(O)CNC(C)C)cc2.OC(=O)CCC(=O)O

> <MMDid>
30691

> <Molecular_Formula>
C34H56N2O10

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.393498

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 13 14  1  0
 15 17  2  0
 16 17  1  0
 10 18  2  0
 15 19  1  0
 16 20  2  0
 12 21  2  0
 18 21  1  0
 11 22  1  0
 18 23  1  0
 22 23  2  0
 17 24  1  0
 23 24  1  0
 19 25  2  0
 20 25  1  0
 19 26  1  0
 20 27  1  0
  5 28  1  0
  6 28  1  0
 13 28  1  0
 24 29  2  0
 14 30  1  0
 25 30  1  0
 21 31  1  0
 22 31  1  0
M  END
> <Source_Id>
D00636

> <Synonyms>
Amiodarone hydrochloride (JAN)
 Ancaron (TN)
 Cordarone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amiodarone hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3

> <MMDid>
30692

> <Molecular_Formula>
C25H30ClI2NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.00035771

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 14  1  0
 13 15  1  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
  4 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 21  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 19 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 20 25  1  0
 26 30  1  0
 27 30  1  0
 28 30  1  0
 29 30  2  0
M  END
> <Source_Id>
D00637

> <Synonyms>
Disopyramide phosphate (JAN/USP)
 Norpace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disopyramide phosphate (JAN/USP)

> <Canonical_Smiles>
CC(C)N(CCC(C(=N)O)(c1ccccc1)c2ccccn2)C(C)C.OP(=O)(O)O

> <MMDid>
30693

> <Molecular_Formula>
C21H32N3O5P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.207959

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3 11  1  0
  8 11  1  0
  4 12  1  0
  7 12  2  0
  7 13  1  0
  5 14  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 10 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  0
  6 24  1  0
 11 24  1  0
  8 25  1  0
 15 25  2  0
 15 26  1  0
  9 27  1  0
 12 27  1  0
 10 28  1  0
 14 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Source_Id>
D00638

> <Synonyms>
Flecainide acetate (JAN/USP)
 Tambocor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flecainide acetate (JAN/USP)

> <Canonical_Smiles>
CC(=O)O.OC(=NCC1CCCCN1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F

> <MMDid>
30694

> <Molecular_Formula>
C19H24F6N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.1589422

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1  8  1  0
  5  8  1  0
  2  9  1  0
  6  9  2  0
  3 10  1  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
  7 13  1  0
 11 13  1  0
M  END
> <Source_Id>
D00639

> <Synonyms>
Mexiletine hydrochloride (JP15/USP)
 Mexitil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mexiletine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(N)COc1c(C)cccc1C

> <MMDid>
30695

> <Molecular_Formula>
C11H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.10769171

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  2 14  1  0
  8 17  2  0
  9 17  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 10 19  2  0
 13 20  1  0
 19 20  1  0
 11 21  2  0
 19 21  1  0
 14 22  1  0
 15 22  1  0
 18 23  1  0
 20 24  2  0
 16 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D00640

> <Synonyms>
Propafenone hydrochloride (JAN/USP)
 Rythmol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propafenone hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

> <MMDid>
30696

> <Molecular_Formula>
C21H28ClNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.17577171

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  1  7  1  0
  2  8  2  0
  3 10  1  0
  9 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  4 13  2  0
 14 15  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
  7 19  1  0
 12 19  1  0
 15 19  1  0
 15 20  2  0
 16 21  2  0
  8 22  1  0
 13 22  1  0
 11 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D00641

> <Synonyms>
Quinfamide (USAN/INN)
 Amenide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinfamide (USAN/INN)

> <Canonical_Smiles>
ClC(Cl)C(=O)N1CCCc2cc(OC(=O)c3occc3)ccc12

> <MMDid>
30697

> <Molecular_Formula>
C16H13Cl2NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.02216442

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 26 32  1  1
 27 33  1  1
 28 34  1  1
 29 35  1  1
 30 36  2  0
 30 37  1  0
M  END
> <Source_Id>
D00642

> <Synonyms>
Quinidine gluconate (USP)
 Quinaglute (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinidine gluconate (USP)

> <Canonical_Smiles>
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@H]4C=C)c2c1.OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
30698

> <Molecular_Formula>
C26H36N2O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.242083

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  2  0
 26 32  1  1
 27 33  1  1
 28 34  1  1
 29 35  1  1
 30 36  2  0
 30 37  1  0
M  END
> <Source_Id>
D00643

> <Synonyms>
Quinidine polygalacturonate
 Cardioquin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinidine polygalacturonate

> <Canonical_Smiles>
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@H]4C=C)c2c1.O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
30699

> <Molecular_Formula>
C26H34N2O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.226433

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  1 12  1  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  6 13  1  0
 10 14  1  0
 11 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 12 17  1  0
 14 18  1  0
 16 19  2  0
  3 20  1  0
 16 20  1  0
 11 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D00644

> <Synonyms>
Esmolol hydrochloride (JAN/USAN)
 Brevibloc (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esmolol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1

> <MMDid>
30700

> <Molecular_Formula>
C16H26ClNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.15503671

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7 10  2  0
  9 10  1  0
  8 11  2  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
  9 13  1  0
 15 17  1  0
 16 18  2  0
 14 19  1  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  CHG  2  13   1  21  -1
M  END
> <Source_Id>
D00645

> <Synonyms>
Bretylium tosylate (USP)
 Bretylium tosilate (INN)
 Bretylol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bretylium tosylate (USP)

> <Canonical_Smiles>
CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)S(=O)(=O)[O-]

> <MMDid>
30701

> <Molecular_Formula>
C18H24BrNO3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.0660276

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
 13 14  1  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
  4 17  1  0
  5 18  1  0
 11 18  1  0
 15 18  2  0
  9 19  2  0
 10 19  1  0
 20 13  1  1
 19 20  1  0
 15 21  1  0
 20 21  1  0
 12 22  1  0
 21 22  2  0
 14 23  1  0
 16 23  1  0
 17 23  1  0
 22 24  1  0
M  END
> <Source_Id>
D00646

> <Synonyms>
Tolterodine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolterodine (USAN/INN)

> <Canonical_Smiles>
CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C

> <MMDid>
30702

> <Molecular_Formula>
C22H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.240564

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  2  0
  9 16  1  0
 10 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 11 20  1  0
 18 20  1  0
 19 21  1  0
  5 22  1  0
 16 22  1  0
 17 22  1  0
 20 23  1  0
  3 26  1  0
 21 26  1  0
 24 26  2  0
 25 26  2  0
 27 30  1  0
 28 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 37  1  0
 38 40  1  0
 39 41  2  0
 35 42  1  0
 36 43  1  0
 38 44  2  0
 39 44  1  0
 40 45  2  0
 41 45  1  0
 37 46  1  0
 44 46  1  0
 45 47  1  0
 31 48  1  0
 42 48  1  0
 43 48  1  0
 46 49  1  0
 29 52  1  0
 47 52  1  0
 50 52  2  0
 51 52  2  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 55 58  1  0
 56 59  2  0
 56 60  1  0
M  END
> <Source_Id>
D00648

> <Synonyms>
Ibutilide fumarate (USAN)
 Corvert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibutilide fumarate (USAN)

> <Canonical_Smiles>
CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1.CCCCCCCN(CC)CCCC(O)c2ccc(NS(=O)(=O)C)cc2.OC(=O)\C=C\C(=O)O

> <MMDid>
30703

> <Molecular_Formula>
C44H76N4O10S2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.500288

$$$$

  SciTegic01210910592D

 18 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  5 15  1  0
M  END
> <Source_Id>
D00649

> <Synonyms>
Amiloride hydrochloride (USP)
 Midamor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amiloride hydrochloride (USP)

> <Canonical_Smiles>
O.O.Cl.NC(=N)N=C(O)c1nc(Cl)c(N)nc1N

> <MMDid>
30704

> <Molecular_Formula>
C6H13Cl2N7O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.04569342

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  7 11  2  0
  9 12  2  0
  3 14  1  0
 10 14  1  1
  5 15  1  0
  8 15  1  0
  2 20  1  0
  6 20  1  0
 11 21  1  0
 12 21  1  0
 11 22  1  0
 13 22  1  0
 16 22  2  0
 17 22  2  0
 12 23  1  0
 15 23  1  0
 18 23  2  0
 19 23  2  0
M  END
> <Source_Id>
D00652

> <Synonyms>
Brinzolamide (JAN/USP/INN)
 Azopt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brinzolamide (JAN/USP/INN)

> <Canonical_Smiles>
CCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
30705

> <Molecular_Formula>
C12H21N3O5S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.064335

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  6  2  1  1
  4  6  1  0
  5  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  2  0
  7 10  2  0
  3 12  1  0
  8 12  1  1
  9 17  1  0
 10 17  1  0
  6 18  1  0
 10 18  1  0
 13 18  2  0
 14 18  2  0
  9 19  1  0
 11 19  1  0
 15 19  2  0
 16 19  2  0
M  END
> <Source_Id>
D00653

> <Synonyms>
Dorzolamide hydrochloride (JAN/USP)
 Trusopt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dorzolamide hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
30706

> <Molecular_Formula>
C10H17ClN2O4S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.00389871

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  8 10  1  0
  9 11  2  0
  4 13  1  0
 12 14  1  0
  8 16  2  0
  9 16  1  0
 15 16  1  0
 10 17  2  0
 11 17  1  0
  5 18  1  0
 12 18  1  0
  6 19  2  0
  7 20  2  0
 19 20  1  0
 15 21  1  0
 19 21  1  0
 20 22  1  0
 17 23  1  0
 21 24  2  0
  1 25  1  0
 13 25  1  0
 14 25  1  0
 18 26  1  0
 22 26  1  0
 24 26  1  0
 22 27  2  0
M  END
> <Source_Id>
D00659

> <Synonyms>
Azelastine hydrochloride (JAN/USAN)
 Astelin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azelastine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O

> <MMDid>
30707

> <Molecular_Formula>
C22H25Cl2N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.13746742

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  6  1  0
  7  4  1  1
  8  9  1  1
 10  1  1  1
  5 10  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
  3 13  1  0
  5 13  1  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  1  0
  6 15  2  0
  9 16  2  0
  9 17  1  0
  7 20  1  0
 10 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D00660

> <Synonyms>
Tazobactam (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazobactam (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@]1(Cn2ccnn2)[C@H](N3[C@H](CC3=O)S1(=O)=O)C(=O)O

> <MMDid>
30708

> <Molecular_Formula>
C10H12N4O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.052842

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  8  1  1  1
  2  9  1  0
  3  9  1  0
 10  6  1  1
  7 10  1  0
  9 10  1  0
  4 11  1  0
  5 11  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
 15 17  1  0
 16 18  1  0
 21 14  1  1
 15 22  1  0
 16 22  1  0
 23 19  1  1
 20 23  1  0
 22 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 21 25  1  0
 23 25  1  0
 20 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D00661

> <Synonyms>
Cevimeline hydrochloride hydrate (JAN)
 Cevimeline hydrochloride (USAN)
 Evoxac (TN)
 Saligren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cevimeline hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.C[C@H]1O[C@@]2(CS1)CN3CCC2CC3.C[C@H]4O[C@@]5(CS4)CN6CCC5CC6

> <MMDid>
30709

> <Molecular_Formula>
C20H38Cl2N2O3S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.17009042

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  8  9  1  0
  4 12  1  0
 10 13  1  0
 11 14  1  0
  5 15  2  0
  8 15  1  0
 10 16  1  0
 11 16  1  0
  6 17  1  0
  9 17  1  0
  7 18  2  0
 15 18  1  0
 16 19  2  0
 18 19  1  0
 17 20  2  0
 19 20  1  0
 12 21  2  0
 20 21  1  0
  1 22  1  0
 13 22  1  0
 14 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D00662

> <Synonyms>
Azatadine maleate (USP)
 Optimine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azatadine maleate (USP)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
30710

> <Molecular_Formula>
C28H30N2O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.200218

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 11  1  0
 10 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 13 15  1  0
  5 16  2  0
 15 16  1  0
 14 17  1  0
 11 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D00663

> <Synonyms>
Brompheniramine maleate (USAN)
 Dimetane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brompheniramine maleate (USAN)

> <Canonical_Smiles>
CN(C)CCC(c1ccc(Br)cc1)c2ccccn2.OC(=O)\C=C/C(=O)O

> <MMDid>
30711

> <Molecular_Formula>
C20H23BrN2O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.0841206

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  4 17  2  0
  5 17  1  0
  6 18  2  0
  7 18  1  0
  8 19  2  0
  9 19  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 10 23  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 13 24  1  0
 21 24  1  0
 20 25  2  0
 20 26  1  0
 15 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D00664

> <Synonyms>
Cetirizine hydrochloride (JAN/USAN)
 Zyrtec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetirizine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
30712

> <Molecular_Formula>
C21H27Cl3N2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.10872613

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 11  1  0
 10 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 13 15  1  0
  5 16  2  0
 15 16  1  0
 14 17  1  0
 11 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D00665

> <Synonyms>
Chlorpheniramine maleate (JP15/USP)
 Chlor-trimeton (TN)
 Teldrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorpheniramine maleate (JP15/USP)

> <Canonical_Smiles>
CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(=O)O

> <MMDid>
30713

> <Molecular_Formula>
C20H23ClN2O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.13463571

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 12  1  0
 11 13  2  0
  6 15  1  0
 14 16  1  0
  7 17  2  0
  8 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  9 20  1  0
 20 14  1  1
 21  1  1  1
 17 21  1  0
 18 21  1  0
 19 22  1  0
  2 23  1  0
 15 23  1  0
 20 23  1  0
 16 24  1  0
 21 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
M  END
> <Source_Id>
D00666

> <Synonyms>
Clemastine fumarate (JP15/USP)
 Tavist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clemastine fumarate (JP15/USP)

> <Canonical_Smiles>
CN1CCC[C@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.OC(=O)\C=C\C(=O)O

> <MMDid>
30714

> <Molecular_Formula>
C25H30ClNO5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.18125171

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 17 19  2  0
 18 20  2  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 16 24  1  0
 19 27  1  0
 25 27  2  0
 20 28  1  0
 26 28  2  0
 21 29  2  0
 25 29  1  0
 22 30  2  0
 26 30  1  0
  1 33  1  0
 23 33  1  0
 31 33  1  0
  2 34  1  0
 24 34  1  0
 32 34  1  0
  3 35  1  0
  4 35  1  0
  5 35  1  0
 27 35  1  0
  6 36  1  0
  7 36  1  0
  8 36  1  0
 28 36  1  0
 31 37  2  0
 32 38  2  0
 29 39  1  0
 31 39  1  0
 30 40  1  0
 32 40  1  0
M  CHG  4  35   1  36   1  41  -1  42  -1
M  END
> <Source_Id>
D00667
DB00944

> <Synonyms>
Demecarium bromide (USP/INN)
 Humorsol (TN)
Demecarium bromide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Demecarium bromide (USP/INN)

> <Canonical_Smiles>
[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C

> <MMDid>
30715

> <Molecular_Formula>
C32H52Br2N4O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
714.2355312

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 11  1  0
 10 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
 13 15  1  0
  5 16  2  0
 15 16  1  0
 14 17  1  0
 11 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D00668

> <Synonyms>
d-Chlorpheniramine maleate (JP15)
 Dexchlorpheniramine maleate (USP)
 Mylaramine (TN)
 Polaramine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
d-Chlorpheniramine maleate (JP15)

> <Canonical_Smiles>
CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(=O)O

> <MMDid>
30716

> <Molecular_Formula>
C20H23ClN2O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.13463571

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D00669

> <Synonyms>
Diphenhydramine hydrochloride (JP15/USP)
 Benadryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenhydramine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)CCOC(c1ccccc1)c2ccccc2

> <MMDid>
30717

> <Molecular_Formula>
C17H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.13899171

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
  8 17  1  0
  9 17  1  0
 12 17  1  0
  6 18  2  0
  7 18  1  0
 16 18  1  0
 13 19  1  0
 14 19  2  0
 12 20  1  0
 13 20  1  0
 15 21  2  0
 19 21  1  0
 14 22  1  0
 15 23  1  0
 22 23  2  0
 20 24  1  0
 21 24  1  0
 10 25  1  0
 11 25  1  0
 16 25  1  0
 24 26  2  0
  1 27  1  0
 22 27  1  0
  2 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D00670

> <Synonyms>
Donepezil hydrochloride (JAN/USAN)
 Aricept (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Donepezil hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC

> <MMDid>
30718

> <Molecular_Formula>
C24H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.19142171

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 15 17  1  0
 16 18  2  0
  9 21  1  0
 19 22  1  0
 20 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  2  0
 18 25  1  0
 10 26  2  0
 11 26  1  0
 12 27  2  0
 13 27  1  0
 19 28  1  0
 20 28  1  0
 14 29  1  0
 24 29  1  0
  1 31  1  0
  2 31  1  0
 25 31  1  0
 30 31  1  0
 26 32  1  0
 27 32  1  0
 28 32  1  0
 21 33  1  0
 22 33  1  0
 23 33  1  0
 29 34  1  0
 30 35  2  0
 30 36  1  0
 32 37  1  0
M  END
> <Source_Id>
D00671

> <Synonyms>
Fexofenadine hydrochloride (JAN/USAN)
 Allegra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fexofenadine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
30719

> <Molecular_Formula>
C32H40ClNO4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.26458671

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  1  0
  4 18  2  0
  5 18  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
  9 20  1  0
 18 21  1  0
 19 21  1  0
 20 22  1  0
 10 23  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 13 24  1  0
 21 24  1  0
 15 25  1  0
 16 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D00672

> <Synonyms>
Hydroxyzine hydrochloride (JP15/USP)
 Atarax (TN)
 Vistaril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxyzine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.Cl.OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
30720

> <Molecular_Formula>
C21H29Cl3N2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.12946113

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  7  1  0
  4 11  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
  9 13  2  0
  1 14  1  0
 13 14  1  0
  6 15  1  0
 13 15  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 11 20  1  0
 12 20  1  0
  7 21  1  0
 10 21  1  0
M  END
> <Source_Id>
D00673

> <Synonyms>
Ranitidine hydrochloride (JP15/USP)
 Zantac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranitidine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN\C(=C/N(=O)=O)\NCCSCc1oc(CN(C)C)cc1

> <MMDid>
30721

> <Molecular_Formula>
C13H23ClN4O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.11793971

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  3 13  1  0
  7 13  1  0
 11 13  2  0
  5 14  1  0
  6 14  1  0
 11 15  1  0
 12 16  2  0
 14 16  1  0
 15 16  1  0
  4 17  1  0
 15 17  2  0
  1 18  1  0
 12 19  1  0
 17 19  1  0
  2 20  1  0
  8 20  1  0
  9 20  1  0
 10 23  1  0
 18 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D00674

> <Synonyms>
Naratriptan hydrochloride (JAN/USAN)
 Amerge (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naratriptan hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

> <MMDid>
30722

> <Molecular_Formula>
C17H26ClN3O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.14342571

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  9 12  1  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 13 14  1  0
  4 15  1  0
 14 15  2  0
 10 16  1  0
 11 16  2  0
  8 17  1  0
 15 17  1  0
 10 18  2  0
  1 19  1  0
  2 19  1  0
  6 19  1  0
  9 20  1  0
 11 20  1  0
 18 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <Source_Id>
D00675

> <Synonyms>
Rizatriptan benzoate (JAN/USAN)
 Maxalt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rizatriptan benzoate (JAN/USAN)

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.OC(=O)c4ccccc4

> <MMDid>
30723

> <Molecular_Formula>
C22H25N5O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.200825

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  1  0
  4 11  1  0
  8 11  2  0
 10 11  1  0
  6 12  1  0
  9 12  2  0
  8 13  1  0
 12 13  1  0
  5 14  1  0
 13 14  2  0
  1 15  1  0
  9 16  1  0
 14 16  1  0
  2 17  1  0
  3 17  1  0
  7 17  1  0
 10 20  1  0
 15 20  1  0
 18 20  2  0
 19 20  2  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D00676

> <Synonyms>
Sumatriptan succinate (JAN/USAN)
 Imitrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sumatriptan succinate (JAN/USAN)

> <Canonical_Smiles>
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.OC(=O)CCC(=O)O

> <MMDid>
30724

> <Molecular_Formula>
C18H27N3O6S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.162058

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 12  1  0
 11 12  1  0
 13  6  1  1
 10 13  1  0
 14  7  1  1
 11 14  1  0
  8 15  2  0
  9 16  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 18 19  1  0
 17 20  2  0
  1 21  1  0
 13 21  1  0
 14 21  1  0
  2 22  1  0
 16 22  1  0
 20 22  1  0
 18 23  2  0
M  END
> <Source_Id>
D00677

> <Synonyms>
Granisetron hydrochloride (JAN/USAN)
 Kytril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Granisetron hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34

> <MMDid>
30725

> <Molecular_Formula>
C18H25ClN4O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.17168871

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
  1 12  1  0
  7 13  1  0
 11 13  1  0
  5 14  2  0
  6 15  2  0
 14 15  1  0
  8 16  1  0
 14 17  1  0
 16 17  2  0
 13 18  1  0
 17 18  1  0
  9 19  1  0
 12 19  2  0
  2 20  1  0
 15 20  1  0
 16 20  1  0
 10 21  1  0
 11 21  1  0
 12 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D00678

> <Synonyms>
Ondansetron hydrochloride hydrate (JAN/USP)
 Ondansetron hydrochloride
 Zofran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ondansetron hydrochloride hydrate (JAN/USP)

> <Canonical_Smiles>
O.O.Cl.Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
30726

> <Molecular_Formula>
C18H24ClN3O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.15061971

$$$$

  SciTegic01210910592D

 96109  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 19  2  0
  9 19  1  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 15 21  1  0
 18 21  1  0
 10 22  1  0
 15 23  2  0
 22 23  1  0
 11 24  2  0
 16 25  1  0
 23 25  1  0
 26 14  1  1
 12 27  1  0
 20 28  1  0
 22 28  2  0
 24 28  1  0
 21 29  1  1
 26 30  1  0
 32  1  1  1
 31 32  1  0
 27 33  1  0
 17 34  1  0
 24 34  1  0
 29 35  2  0
 32 35  1  0
  2 36  1  0
 18 36  1  0
 25 36  1  0
 13 37  1  0
 27 37  1  0
 30 37  1  0
 26 38  1  0
 31 38  1  0
 33 38  1  0
 29 39  1  0
 30 40  2  0
 31 41  2  0
 33 42  1  1
 32 43  1  0
 33 43  1  0
 46 47  2  0
 46 48  1  0
 47 51  1  0
 48 52  2  0
 49 53  2  0
 49 54  1  0
 50 55  1  0
 50 56  1  0
 51 62  2  0
 52 62  1  0
 57 62  1  0
 59 63  1  0
 60 63  2  0
 58 64  1  0
 61 64  1  0
 53 65  1  0
 58 66  2  0
 65 66  1  0
 54 67  2  0
 59 68  1  0
 66 68  1  0
 69 57  1  1
 55 70  1  0
 63 71  1  0
 65 71  2  0
 67 71  1  0
 64 72  1  1
 69 73  1  0
 75 44  1  1
 74 75  1  0
 70 76  1  0
 60 77  1  0
 67 77  1  0
 72 78  2  0
 75 78  1  0
 45 79  1  0
 61 79  1  0
 68 79  1  0
 56 80  1  0
 70 80  1  0
 73 80  1  0
 69 81  1  0
 74 81  1  0
 76 81  1  0
 72 82  1  0
 73 83  2  0
 74 84  2  0
 76 85  1  1
 75 86  1  0
 76 86  1  0
 87 88  1  0
 87 89  1  0
 88 90  1  0
 87 91  1  1
 88 92  1  1
 89 93  2  0
 89 94  1  0
 90 95  2  0
 90 96  1  0
M  END
> <Source_Id>
D00679

> <Synonyms>
Ergotamine tartrate (JP15/USP)
 Ergomar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ergotamine tartrate (JP15/USP)

> <Canonical_Smiles>
CN1C[C@H](C=C2C1Cc3c[nH]c4cccc2c34)C(=N[C@]5(C)O[C@@]6(O)C7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O)O.CN9C[C@H](C=C%10C9Cc%11c[nH]c%12cccc%10c%11%12)C(=N[C@]%13(C)O[C@@]%14(O)C%15CCCN%15C(=O)[C@@H](Cc%16cccc
c%16)N%14C%13=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
30727

> <Molecular_Formula>
C70H76N10O16

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1312.54408

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  8 12  1  0
  9 12  2  0
  7 13  1  0
 10 13  1  0
 14  3  1  1
 11 14  1  0
  5 15  1  0
  7 16  2  0
 15 16  1  0
  6 17  2  0
 18  8  1  1
 16 18  1  0
 12 19  1  0
 15 19  2  0
 17 19  1  0
 13 20  1  1
  9 21  1  0
 17 21  1  0
 14 22  1  0
 20 22  2  0
  2 23  1  0
 10 23  1  0
 18 23  1  0
 11 24  1  0
 20 25  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
M  END
> <Source_Id>
D00680

> <Synonyms>
Methylergometrine maleate (JP15)
 Methylergonovine maleate (USP)
 Methergine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylergometrine maleate (JP15)

> <Canonical_Smiles>
CC[C@H](CO)N=C(O)[C@@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(=O)\C=C/C(=O)O

> <MMDid>
30728

> <Molecular_Formula>
C24H29N3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.205637

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  9 13  1  0
 10 13  2  0
  8 14  1  0
 11 14  1  0
 15  4  1  1
 12 15  1  0
  6 16  1  0
  8 17  2  0
 16 17  1  0
  7 18  2  0
 19  9  1  1
 17 19  1  0
 13 20  1  0
 16 20  2  0
 18 20  1  0
 14 21  1  1
 15 22  1  0
 21 22  2  0
  2 23  1  0
 10 23  1  0
 18 23  1  0
  3 24  1  0
 11 24  1  0
 19 24  1  0
 12 25  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  2  0
 30 34  1  0
M  END
> <Source_Id>
D00681

> <Synonyms>
Methysergide maleate (USP)
 Sansert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methysergide maleate (USP)

> <Canonical_Smiles>
CC[C@H](CO)N=C(O)[C@@H]1CN(C)[C@H]2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)\C=C/C(=O)O

> <MMDid>
30729

> <Molecular_Formula>
C25H31N3O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.221287

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 12 14  2  0
 16 10  1  1
 17 12  1  1
 16 17  1  0
 15 18  1  0
 16 18  1  0
 15 19  1  0
 17 19  1  0
 11 20  1  0
 21  2  1  1
 13 21  1  0
 14 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
 21 26  1  0
 27 30  1  0
 28 30  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  0
M  END
> <Source_Id>
D00682

> <Synonyms>
Carboprost tromethamine (USP)
 Hemabate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carboprost tromethamine (USP)

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)O.NC(CO)(CO)CO

> <MMDid>
30730

> <Molecular_Formula>
C25H47NO8

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.330169

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
 21 22  2  0
 21 26  1  0
 23 26  2  0
 23 27  1  0
 25 27  1  0
 22 28  1  0
 27 28  2  0
 24 29  1  0
 26 29  1  0
 18 30  1  0
 19 30  1  0
 20 30  1  0
 24 31  1  0
 30 31  1  0
 25 32  1  0
 28 33  1  0
 29 34  1  0
 35 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D00683

> <Synonyms>
Salbutamol sulfate (JP15)
 Albuterol sulfate (USP)
 Accuneb (TN)
 Proventil (TN)
 Ventolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salbutamol sulfate (JP15)

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c2ccc(O)c(CO)c2.OS(=O)(=O)O

> <MMDid>
30731

> <Molecular_Formula>
C26H44N2O10S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.271669

$$$$

  SciTegic01210910592D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  2  0
  1 18  1  0
  6 18  2  0
  7 18  1  0
  2 19  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  2  0
 13 21  1  0
 14 22  1  0
 16 22  2  0
 17 23  1  0
 22 23  1  0
 15 24  1  0
 16 25  1  0
 24 25  2  0
 20 26  1  0
 21 27  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 17 29  1  0
 28 29  1  0
 23 30  1  0
 26 31  2  0
 27 32  2  0
 24 33  1  0
 26 33  1  0
 25 34  1  0
 27 34  1  0
 35 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D00684

> <Synonyms>
Bitolterol mesilate (JAN)
 Bitolterol mesylate (USAN)
 Tornalate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bitolterol mesilate (JAN)

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C.CS(=O)(=O)O

> <MMDid>
30732

> <Molecular_Formula>
C29H35NO8S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.20834

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  1  0
  6 12  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 16 22  1  0
 17 22  1  0
 18 23  2  0
 19 23  1  0
 18 24  1  0
 20 24  2  0
 19 25  2  0
 20 25  1  0
 21 26  1  0
 23 26  1  0
 21 27  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D00685

> <Synonyms>
Orciprenaline sulfate (JP15)
 Metaproterenol sulfate (USP)
 Alupent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orciprenaline sulfate (JP15)

> <Canonical_Smiles>
CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c2cc(O)cc(O)c2.OS(=O)(=O)O

> <MMDid>
30733

> <Molecular_Formula>
C22H36N2O10S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.209069

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  8  1  0
  7  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  6 13  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Source_Id>
D00686

> <Synonyms>
Pirbuterol acetate (USAN)
 Maxair (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirbuterol acetate (USAN)

> <Canonical_Smiles>
CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1

> <MMDid>
30734

> <Molecular_Formula>
C14H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.168523

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  7  1  0
  2  8  1  0
  6  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
 13 14  2  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 21  2  0
 11 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  2  0
 18 23  1  0
 20 23  1  0
 14 24  1  0
 23 24  2  0
 19 25  1  0
 22 25  1  0
 15 26  1  0
 19 26  1  0
 20 27  1  0
 24 28  1  0
 25 29  1  0
 16 30  1  0
 17 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 35 36  2  0
 33 37  2  0
 35 37  1  0
 34 38  2  0
 37 38  1  0
 36 39  1  0
 38 40  1  0
 39 40  2  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
M  END
> <Source_Id>
D00687

> <Synonyms>
Salmeterol xinafoate (JAN/USAN)
 Serevent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salmeterol xinafoate (JAN/USAN)

> <Canonical_Smiles>
OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2.OC(=O)c3ccc4ccccc4c3O

> <MMDid>
30735

> <Molecular_Formula>
C36H45NO7

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
603.319604

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6  9  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 20 24  2  0
 21 24  1  0
 20 25  1  0
 22 25  2  0
 21 26  2  0
 22 26  1  0
 23 27  1  0
 24 27  1  0
 17 28  1  0
 18 28  1  0
 19 28  1  0
 23 29  1  0
 28 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 33 37  1  0
 34 37  1  0
 35 37  2  0
 36 37  2  0
M  END
> <Source_Id>
D00688

> <Synonyms>
Terbutaline sulfate (JP15/USP)
 Brethine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terbutaline sulfate (JP15/USP)

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c2cc(O)cc(O)c2.OS(=O)(=O)O

> <MMDid>
30736

> <Molecular_Formula>
C24H40N2O10S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.240369

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  9  1  0
 10 11  2  0
 16  3  1  1
 12 16  1  0
  8 17  1  0
 13 17  2  0
 10 18  1  0
 13 18  1  0
 19  9  1  1
 20 12  1  1
 19 20  1  0
 14 21  1  0
 15 22  1  0
  6 23  1  0
  7 24  1  0
 25  4  1  1
 11 25  1  0
 17 25  1  0
 26  5  1  1
 14 26  1  0
 20 26  1  0
 19 27  1  0
 21 27  1  0
 25 27  1  0
 16 28  1  0
 22 28  1  0
 26 28  1  0
 27 29  1  1
 18 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 24 34  2  0
 15 35  1  0
 23 35  1  0
 24 36  1  0
 28 36  1  1
M  END
> <Source_Id>
D00689

> <Synonyms>
Beclometasone dipropionate (JP15)
 Beclomethasone dipropionate (USP)
 Beclovent (TN)
 Vanceril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beclometasone dipropionate (JP15)

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]12C

> <MMDid>
30737

> <Molecular_Formula>
C28H37ClO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.22278271

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  4 10  2  0
 15  1  1  1
 11 15  1  0
  6 16  1  0
 12 16  2  0
  8 17  1  0
 12 17  1  0
 18  7  1  1
 19 11  1  1
 18 19  1  0
  5 20  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
 24  2  1  1
  9 24  1  0
 16 24  1  0
 25  3  1  1
 13 25  1  0
 19 25  1  0
 18 26  1  0
 21 26  1  0
 24 26  1  0
 15 27  1  0
 22 27  1  0
 25 27  1  0
 14 28  1  0
 26 29  1  1
 17 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 10 34  1  0
 20 34  1  0
 23 35  1  0
 27 35  1  1
M  END
> <Source_Id>
D00690

> <Synonyms>
Mometasone furoate (JAN/USP)
 Asmanex (TN)
 Elocon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mometasone furoate (JAN/USP)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl

> <MMDid>
30738

> <Molecular_Formula>
C27H30Cl2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.14194542

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 12 17  1  0
  1 18  1  0
 15 18  2  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 16 20  2  0
 20 21  2  0
M  END
> <Source_Id>
D00693

> <Synonyms>
Chlordiazepoxide hydrochloride (JAN/USP)
 Librium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlordiazepoxide hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CN=C1CN(=O)=C(c2ccccc2)c3cc(Cl)ccc3N1

> <MMDid>
30739

> <Molecular_Formula>
C16H15Cl2N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.05921742

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  CHG  4  20  -1  22  -1  23   1  24   1
M  END
> <Source_Id>
D00694

> <Synonyms>
Clorazepate dipotassium (JAN/USP)
 Tranxene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorazepate dipotassium (JAN/USP)

> <Canonical_Smiles>
O.[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3N=C1[O-]

> <MMDid>
30740

> <Molecular_Formula>
C16H11ClK2N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.96814951

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
  9 15  1  0
 13 15  2  0
  7 16  2  0
 13 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
 14 20  1  0
 16 21  1  0
 17 21  1  0
 15 22  1  0
 18 23  1  0
 14 24  1  0
 21 24  2  0
  3 25  1  0
  4 25  1  0
 11 25  1  0
 12 26  1  0
 19 26  1  0
 20 26  1  0
 20 27  2  0
M  END
> <Source_Id>
D00695

> <Synonyms>
Flurazepam hydrochloride (USP)
 Flurazepam dihydrochloride
 Dalmane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurazepam hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <MMDid>
30741

> <Molecular_Formula>
C21H25Cl3FN3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.10472333

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 11  1  0
  6 12  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
  4 14  2  0
  8 15  1  0
  5 16  2  0
 14 16  1  0
  7 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 12 19  1  0
 16 20  1  0
  9 21  1  0
 11 21  2  0
 10 22  1  0
 18 22  2  0
 11 23  1  0
 13 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D00696

> <Synonyms>
Midazolam hydrochloride (USAN)
 Versed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midazolam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12

> <MMDid>
30742

> <Molecular_Formula>
C18H14Cl2FN3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.05488062

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  4  5  1  0
  2  6  1  0
  3  6  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
M  END
> <Source_Id>
D00698

> <Synonyms>
Aprobarbital  (INN)
 Alurate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aprobarbital  (INN)

> <Canonical_Smiles>
CC(C)C1(CC=C)C(=NC(=O)N=C1O)O

> <MMDid>
30743

> <Molecular_Formula>
C10H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.100443

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
M  CHG  2  13  -1  16   1
M  END
> <Source_Id>
D00699

> <Synonyms>
Butabarbital sodium (USP)
 Secbutabarbital sodium (INN)
 Butabarb (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butabarbital sodium (USP)

> <Canonical_Smiles>
[Na+].CCC(C)C1(CC)C(=NC(=O)N=C1[O-])O

> <MMDid>
30744

> <Molecular_Formula>
C10H15N2NaO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.098038

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
  3 13  1  0
  9 13  1  0
 10 13  1  0
 11 13  1  0
 10 14  2  0
 12 14  1  0
  2 15  1  0
 11 15  1  0
 12 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
M  END
> <Source_Id>
D00700

> <Synonyms>
Mephobarbital (JAN/USP)
 Methylphenobarbital (INN)
 Mebaral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mephobarbital (JAN/USP)

> <Canonical_Smiles>
CCC1(C(=NC(=O)N(C)C1=O)O)c2ccccc2

> <MMDid>
30745

> <Molecular_Formula>
C13H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.100443

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  CHG  2  15  -1  18   1
M  END
> <Source_Id>
D00701

> <Synonyms>
Phenobarbital sodium (JAN/USP/INN)
 Luminal sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenobarbital sodium (JAN/USP/INN)

> <Canonical_Smiles>
[Na+].CCC1(C(=NC(=O)N=C1[O-])O)c2ccccc2

> <MMDid>
30746

> <Molecular_Formula>
C12H11N2NaO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.066738

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  1  6  1  0
  2  7  1  0
  5  8  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
 12 14  1  0
 13 15  1  0
 16 18  1  0
 17 19  1  0
  6 21  1  0
  7 21  1  0
 16 21  1  0
 17 21  1  0
  8 22  1  0
 20 22  2  0
  9 23  2  0
 20 23  1  0
 10 24  1  0
 12 24  1  0
 13 24  1  0
 14 25  1  0
 15 25  1  0
 20 25  1  0
 11 26  1  0
 18 26  1  0
 19 26  1  0
 18 27  2  0
 19 28  2  0
M  END
> <Source_Id>
D00702

> <Synonyms>
Buspirone hydrochloride (USP)
 Buspar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buspirone hydrochloride (USP)

> <Canonical_Smiles>
Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4

> <MMDid>
30747

> <Molecular_Formula>
C21H32ClN5O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.22445271

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  2  9  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  8 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D00703

> <Synonyms>
Ethinamate (JAN/INN)
 Valmid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethinamate (JAN/INN)

> <Canonical_Smiles>
OC(=N)OC1(CCCCC1)C#C

> <MMDid>
30748

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  1 13  1  0
  5 13  2  0
  6 13  1  0
  2 14  1  0
  7 14  1  0
 12 14  2  0
  8 15  2  0
  9 15  1  0
 11 16  1  0
 10 17  1  0
 11 18  1  0
 15 19  1  0
 16 19  2  0
 17 20  2  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 18 21  1  0
 12 22  1  0
 16 22  1  0
 17 22  1  0
 18 23  2  0
 28 31  1  0
 29 32  2  0
 30 33  2  0
 24 36  1  0
 28 36  2  0
 29 36  1  0
 25 37  1  0
 30 37  1  0
 35 37  2  0
 31 38  2  0
 32 38  1  0
 34 39  1  0
 33 40  1  0
 34 41  1  0
 38 42  1  0
 39 42  2  0
 40 43  2  0
 42 43  1  0
 26 44  1  0
 27 44  1  0
 41 44  1  0
 35 45  1  0
 39 45  1  0
 40 45  1  0
 41 46  2  0
 47 48  1  0
 47 49  1  0
 48 50  1  0
 47 51  1  1
 48 52  1  1
 49 53  2  0
 49 54  1  0
 50 55  2  0
 50 56  1  0
M  END
> <Source_Id>
D00706

> <Synonyms>
Zolpidem tartrate (JAN/USAN)
 Ambien (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zolpidem tartrate (JAN/USAN)

> <Canonical_Smiles>
CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3.CN(C)C(=O)Cc4c(nc5ccc(C)cn45)c6ccc(C)cc6.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
30749

> <Molecular_Formula>
C42H48N6O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.353364

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 11 12  2  0
  2 13  1  0
 10 13  1  0
 11 13  1  0
 10 14  2  0
 11 15  1  0
M  END
> <Source_Id>
D00708

> <Synonyms>
Ethotoin (JAN/USP/INN)
 Accenon (TN)
 Peganone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethotoin (JAN/USP/INN)

> <Canonical_Smiles>
CCN1C(=NC(C1=O)c2ccccc2)O

> <MMDid>
30750

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  2  1  1
  4  7  1  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  7 11  2  0
  8 12  1  0
M  END
> <Source_Id>
D00709

> <Synonyms>
Levetiracetam (JAN/USAN/INN)
 Keppra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levetiracetam (JAN/USAN/INN)

> <Canonical_Smiles>
CC[C@H](N1CCCC1=O)C(=N)O

> <MMDid>
30751

> <Molecular_Formula>
C8H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.105528

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2  10  -1  11   1
M  END
> <Source_Id>
D00710

> <Synonyms>
Sodium valproate (JP15)
 Valproate sodium (USAN)
 Depakene (TN)
 Selenica (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium valproate (JP15)

> <Canonical_Smiles>
[Na+].CCCC(CCC)C(=O)[O-]

> <MMDid>
30752

> <Molecular_Formula>
C8H15NaO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.096975

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 12 13  1  0
 11 14  1  0
  1 15  1  0
 13 15  1  0
 12 16  2  0
M  END
> <Source_Id>
D00711

> <Synonyms>
Ketamine hydrochloride (JP15/USP)
 Ketalar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketamine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CNC1(CCCCC1=O)c2ccccc2Cl

> <MMDid>
30753

> <Molecular_Formula>
C13H17Cl2NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.06871942

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  2  0
  5  7  1  0
  7  8  3  0
  6  9  1  0
  3 10  1  0
  8 10  1  0
  9 14  1  0
 10 14  1  0
 11 14  1  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
  4 16  1  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  2  0
M  CHG  2  17  -1  20   1
M  END
> <Source_Id>
D00712

> <Synonyms>
Methohexital sodium (USP)
 Brevital sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methohexital sodium (USP)

> <Canonical_Smiles>
[Na+].CCC#CC(C)C1(CC=C)C(=NC(=O)N(C)C1=O)[O-]

> <MMDid>
30754

> <Molecular_Formula>
C14H17N2NaO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.113688

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  7 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  CHG  2  15  -1  18   1
M  END
> <Source_Id>
D00713

> <Synonyms>
Thiamylal sodium (JP15)
 Surital (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamylal sodium (JP15)

> <Canonical_Smiles>
[Na+].CCCC(C)C1(CC=C)C(=NC(=S)N=C1[O-])O

> <MMDid>
30755

> <Molecular_Formula>
C12H17N2NaO2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.090844

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  CHG  2  14  -1  17   1
M  END
> <Source_Id>
D00714

> <Synonyms>
Thiopental sodium (JP15/USP/INN)
 Pentothal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiopental sodium (JP15/USP/INN)

> <Canonical_Smiles>
[Na+].CCCC(C)C1(CC)C(=NC(=S)N=C1[O-])O

> <MMDid>
30756

> <Molecular_Formula>
C11H17N2NaO2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.090844

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
 13 10  1  1
 11 13  1  0
 14  8  1  1
 15  9  1  1
 14 16  1  0
 15 17  1  0
 16 17  1  0
 13 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 18 21  2  0
 12 22  1  0
 18 22  1  0
 16 23  1  0
 17 23  1  0
M  CHG  2  19   1  24  -1
M  END
> <Source_Id>
D00715

> <Synonyms>
Hyoscine methobromide (INN)
 Methscopolamine bromide
 Pamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hyoscine methobromide (INN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)[C@@H]2CC(C[C@@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
30757

> <Molecular_Formula>
C18H24BrNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.0888716

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
 12 17  1  0
 13 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 16 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  1 23  1  0
 14 23  1  0
 15 23  1  0
 16 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  CHG  2  23   1  27  -1
M  END
> <Source_Id>
D00716

> <Synonyms>
Clidinium bromide (USP/INN)
 Quarzan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clidinium bromide (USP/INN)

> <Canonical_Smiles>
[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
30758

> <Molecular_Formula>
C22H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.1096066

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 13 19  1  0
 14 19  1  0
 17 19  1  0
 18 19  1  0
  3 20  1  0
  4 20  1  0
 15 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D00717

> <Synonyms>
Dicyclomine hydrochloride (JAN/USP)
 Dicycloverin hydrochloride
 Bentyl (TN)
 Urispas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dicyclomine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2

> <MMDid>
30759

> <Molecular_Formula>
C19H36ClNO2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.24345671

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  8 11  2  0
  8 12  1  0
  6 13  1  0
  7 14  1  0
 15 16  1  0
  1 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  1  0
 12 20  2  0
 17 21  1  0
 19 21  1  0
 17 22  2  0
 18 22  1  0
 19 23  2  0
 20 23  1  0
 20 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 21 26  2  0
 24 27  2  0
 16 28  1  0
 24 28  1  0
 22 29  1  0
 23 29  1  0
M  END
> <Source_Id>
D00718

> <Synonyms>
Flavoxate hydrochloride (JP15/USAN)
 Urispas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flavoxate hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4

> <MMDid>
30760

> <Molecular_Formula>
C24H26ClNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.15503671

$$$$

  SciTegic01210910592D

 49 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 16 11  1  1
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 26 33  2  0
 27 33  1  0
 34 28  1  1
 30 34  1  0
 35 29  1  1
 31 35  1  0
 30 36  1  0
 31 36  1  0
 37 32  1  1
 33 37  1  0
 37 38  1  0
 22 39  1  0
 34 39  1  0
 35 39  1  0
 32 40  1  0
 38 41  2  0
 36 42  1  1
 38 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D00719

> <Synonyms>
Hyoscyamine sulfate (USP)
 Hyoscyamine sulfate dihydrate
 Egacene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hyoscyamine sulfate (USP)

> <Canonical_Smiles>
O.O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@@H](CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)[C@@H](CO)c6ccccc6.OS(=O)(=O)O

> <MMDid>
30761

> <Molecular_Formula>
C34H52N2O12S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.324099

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  1  0
 16 19  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 19 25  1  0
 20 25  1  0
M  CHG  2  22   1  26  -1
M  END
> <Source_Id>
D00720

> <Synonyms>
Mepenzolate bromide (JP15/INN)
 Cantil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepenzolate bromide (JP15/INN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
30762

> <Molecular_Formula>
C21H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.1096066

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  2  5  1  0
  6  8  2  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  2  0
 16 18  1  0
 13 19  2  0
 17 19  1  0
 16 20  1  0
 17 20  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 14 22  1  0
 21 23  2  0
 15 24  1  0
 21 24  1  0
 18 25  1  0
 19 25  1  0
M  CHG  2  22   1  26  -1
M  END
> <Source_Id>
D00721

> <Synonyms>
Methanthelinium bromide (INN)
 Methantheline bromide
 Banthine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methanthelinium bromide (INN)

> <Canonical_Smiles>
[Br-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13

> <MMDid>
30763

> <Molecular_Formula>
C21H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.1096066

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  3  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 18 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D00722

> <Synonyms>
Oxybutynin hydrochloride (JAN)
 Oxybutynin chloride (USP)
 Ditropan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxybutynin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
30764

> <Molecular_Formula>
C22H32ClNO3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.20707171

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 17 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
 19 21  1  0
 20 21  1  0
  4 22  1  0
  5 22  1  0
  6 22  1  0
 18 22  1  0
 21 23  1  0
M  CHG  2  22   1  24  -1
M  END
> <Source_Id>
D00723

> <Synonyms>
Tridihexethyl chloride (BAN)
 Pathilon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tridihexethyl chloride (BAN)

> <Canonical_Smiles>
[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2

> <MMDid>
30765

> <Molecular_Formula>
C21H36ClNO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.24854171

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5 11  1  0
  6 11  1  0
  5 12  1  0
  7 12  1  0
  6 13  1  0
  8 13  1  0
  7 14  1  0
  8 14  1  0
  3 15  2  0
  9 16  2  0
 15 16  1  0
  4 17  2  0
 15 17  1  0
 10 18  1  0
 11 18  1  0
 16 19  1  0
  9 20  1  0
 17 20  1  0
 10 21  1  0
 12 21  1  0
 13 21  1  0
 18 22  2  0
 19 23  2  0
 14 24  1  0
 19 24  1  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D00725

> <Synonyms>
Dolasetron mesylate (USP)
 Anzemet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dolasetron mesylate (USP)

> <Canonical_Smiles>
CS(=O)(=O)O.O=C(OC1CC2CC3CC(C1)N2CC3=O)c4c[nH]c5ccccc45

> <MMDid>
30766

> <Molecular_Formula>
C20H24N2O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.135509

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  6 17  1  0
 14 17  2  0
  4 18  1  0
  5 18  1  0
  7 18  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
M  END
> <Source_Id>
D00726

> <Synonyms>
Metoclopramide (JP15/INN)
 Elieten (TN)
 Terperan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoclopramide (JP15/INN)

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC

> <MMDid>
30767

> <Molecular_Formula>
C14H22ClN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.14005471

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 15 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 14 21  2  0
 14 22  1  0
M  CHG  4  17  -1  18  -1  23   1  24   1
M  END
> <Source_Id>
D00727

> <Synonyms>
Olsalazine sodium (USAN)
 Dipentum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olsalazine sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OC(=O)c1cc(ccc1[O-])N=Nc2ccc([O-])c(c2)C(=O)O

> <MMDid>
30768

> <Molecular_Formula>
C14H8N2Na2O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.017778

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Bi  0  1
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  4   8  -1  10  -1  11   3  12  -1
M  END
> <Source_Id>
D00728

> <Synonyms>
Bismuth subsalicylate (JAN/USP)
 Pepto-bismol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bismuth subsalicylate (JAN/USP)

> <Canonical_Smiles>
[OH-].[Bi+3].[O-]C(=O)c1ccccc1[O-]

> <MMDid>
30769

> <Molecular_Formula>
C7H5BiO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.999168

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 13 23  2  0
 14 23  1  0
  9 24  2  0
 10 24  1  0
 11 25  2  0
 12 25  1  0
 15 26  2  0
 16 26  1  0
 17 28  1  0
 18 28  1  0
 23 28  1  0
 19 29  1  0
 24 29  1  0
 25 29  1  0
 27 29  1  0
 26 30  1  0
  1 31  1  0
  2 31  1  0
 27 31  1  0
 20 32  1  0
 21 32  1  0
 22 32  1  0
 27 33  2  0
 28 34  1  0
M  END
> <Source_Id>
D00729

> <Synonyms>
Loperamide hydrochloride (JAN/USP)
 Imodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loperamide hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4

> <MMDid>
30770

> <Molecular_Formula>
C29H34Cl2N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.19973342

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D00731
D06425

> <Synonyms>
Magnesium hydroxide (JAN/USP)
 Milmag (TN)
Magnesia, [Milk of] (USP)
 Mint-o-mag (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Magnesium hydroxide (JAN/USP)

> <Canonical_Smiles>
[OH-].[OH-].[Mg+2]

> <MMDid>
30771

> <Molecular_Formula>
H2MgO2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.909948

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  9 12  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  1  0
  7 16  1  0
 13 17  2  0
  8 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D00732

> <Synonyms>
Chloroprocaine hydrochloride (USP)
 Nesacaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloroprocaine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl

> <MMDid>
30772

> <Molecular_Formula>
C13H20Cl2N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.09018342

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  7 14  1  0
 10 16  2  0
 15 17  2  0
 16 17  1  0
 11 18  2  0
 16 18  1  0
 15 19  1  0
 17 20  1  0
 12 21  1  0
 20 21  2  0
 18 22  1  0
 19 22  2  0
  5 23  1  0
  6 23  1  0
 13 23  1  0
 20 24  1  0
 14 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D00733

> <Synonyms>
Dibucaine (USP)
 Cinchocaine (INN)
 Nupercaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibucaine (USP)

> <Canonical_Smiles>
CCCCOc1cc(C(=NCCN(CC)CC)O)c2ccccc2n1

> <MMDid>
30773

> <Molecular_Formula>
C20H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.225977

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  1  0
 14  1  1  1
  4 14  1  0
 15 12  1  1
 13 15  1  0
  8 16  1  0
 12 16  1  0
 17  5  1  1
 14 17  1  0
 18  6  1  1
 19  9  1  1
 13 20  1  0
  7 21  1  0
 22 18  1  1
 19 22  1  0
 20 22  1  0
 23  2  1  1
 10 23  1  0
 15 23  1  0
 19 23  1  0
 24  3  1  1
 11 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  1
 20 26  1  1
 21 27  2  0
 21 28  1  0
M  END
> <Source_Id>
D00734

> <Synonyms>
Ursodeoxycholic acid (JP15/INN)
 Ursodiol (USP)
 Actigall (TN)
 Urso (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ursodeoxycholic acid (JP15/INN)

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30774

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 12  1  0
  6 13  1  0
 11 14  1  0
  3 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 16 18  1  0
 12 19  1  0
 13 19  1  0
 14 19  1  0
 18 20  2  0
 15 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D00735

> <Synonyms>
Dyclonine hydrochloride (USP)
 Dyclone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dyclonine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2

> <MMDid>
30775

> <Molecular_Formula>
C18H28ClNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.18085671

$$$$

  SciTegic01210910592D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  5  9  1  0
  4 10  1  0
  6 10  1  0
M  END
> <Source_Id>
D00736

> <Synonyms>
Trientine hydrochloride (JAN/USP)
 Syprine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trientine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Cl.NCCNCCNCCN

> <MMDid>
30776

> <Molecular_Formula>
C6H20Cl2N4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.10650142

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
  4 13  1  0
 10 13  1  0
  5 14  1  0
 11 14  2  0
  7 15  1  0
 13 16  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
  8 19  1  0
 12 19  1  0
 15 19  1  0
 17 20  1  0
M  END
> <Source_Id>
D00737

> <Synonyms>
Etidocaine hydrochloride
 Duranest (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etidocaine hydrochloride

> <Canonical_Smiles>
Cl.CCCN(CC)C(CC)C(=Nc1c(C)cccc1C)O

> <MMDid>
30777

> <Molecular_Formula>
C17H29ClN2O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.19684071

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  2  0
  3 17  1  0
 10 17  1  0
 13 17  1  0
 15 18  1  0
M  END
> <Source_Id>
D00738

> <Synonyms>
Mepivacaine hydrochloride (JP15/USP)
 Carbocaine (TN)
 Polocaine (TN)
 Scandonest plain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepivacaine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN1CCCCC1C(=Nc2c(C)cccc2C)O

> <MMDid>
30778

> <Molecular_Formula>
C15H23ClN2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.14989071

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  3 12  1  0
  4 13  1  0
 10 14  1  0
 11 15  1  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  1  0
 10 18  1  0
 11 18  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 16 20  1  0
 13 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D00739

> <Synonyms>
Pramoxine hydrochloride (USP)
 Pramocaine hydrochloride
 Tronothane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pramoxine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCCCOc1ccc(OCCCN2CCOCC2)cc1

> <MMDid>
30779

> <Molecular_Formula>
C17H28ClNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.17577171

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
  3 15  1  0
  4 15  1  0
  9 15  1  0
 13 16  2  0
 10 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D00740

> <Synonyms>
Procaine hydrochloride (JP15/USP)
 Novocain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procaine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1

> <MMDid>
30780

> <Molecular_Formula>
C13H21ClN2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.12915571

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
 11 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 13 15  1  0
 10 16  1  0
 14 16  1  0
  2 17  1  0
  3 17  1  0
 11 17  1  0
 15 18  2  0
 12 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D00741

> <Synonyms>
Tetracaine hydrochloride (JP15/USP)
 Protocaine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetracaine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCCCNc1ccc(cc1)C(=O)OCCN(C)C

> <MMDid>
30781

> <Molecular_Formula>
C15H25ClN2O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.16045571

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  7 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D00744

> <Synonyms>
Pemoline (JAN/USAN/INN)
 Cylert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pemoline (JAN/USAN/INN)

> <Canonical_Smiles>
OC1=NC(=N)OC1c2ccccc2

> <MMDid>
30782

> <Molecular_Formula>
C9H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.058578

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
 10  9  1  1
 10 12  1  0
 11 12  2  0
  6 13  1  0
  8 13  1  0
 11 13  1  0
  7 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D00750

> <Synonyms>
Levamisole hydrochloride (USP)
 Ergamisol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levamisole hydrochloride (USP)

> <Canonical_Smiles>
Cl.C1CN2C[C@H](N=C2S1)c3ccccc3

> <MMDid>
30783

> <Molecular_Formula>
C11H13ClN2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.04879671

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  6  8  2  0
  7  9  1  0
 14  1  1  1
 10 14  1  0
  6 15  1  0
 11 15  1  0
 16 10  1  1
 17  7  1  1
 16 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 13 20  1  0
  4 21  1  0
  5 22  1  0
 23 16  1  1
 19 23  1  0
 24  2  1  1
  8 24  1  0
 18 24  1  0
 23 24  1  0
 25  3  1  1
 12 25  1  0
 17 25  1  0
  9 26  1  0
 20 26  1  0
 25 26  1  0
 15 27  2  0
 19 28  1  1
 20 29  2  0
 21 30  2  0
 21 31  1  0
 22 32  2  0
 26 33  1  1
 13 34  1  0
 22 34  1  0
M  CHG  2  31  -1  35   1
M  END
> <Source_Id>
D00751

> <Synonyms>
Methylprednisolone sodium succinate (JAN/USP)
 A-methapred (TN)
 Solu-medrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone sodium succinate (JAN/USP)

> <Canonical_Smiles>
[Na+].C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
30784

> <Molecular_Formula>
C26H33NaO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.207315

$$$$

  SciTegic01210910592D

 65 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 19 21  1  0
 20 22  1  0
 15 23  1  0
 30  1  1  1
 16 30  1  0
 24 30  1  0
  2 31  1  0
 17 31  2  0
 32  3  1  1
 25 32  1  0
 33  4  1  1
 26 33  1  0
 34  5  1  1
 24 34  1  0
  6 35  1  0
 25 35  2  0
 36  7  1  1
 19 36  1  0
 20 37  1  0
 37 26  1  1
 27 37  1  0
 38 21  1  1
 28 38  1  0
 39 18  1  1
 22 40  1  0
 29 41  1  0
 32 41  1  0
 28 42  1  0
 31 42  1  0
 43 29  1  1
 33 43  1  0
 27 44  1  0
 40 44  1  0
 34 45  1  0
 35 46  1  0
 45 47  1  0
 46 47  1  0
 48 49  1  0
 39 50  1  0
 36 51  1  0
 48 51  1  0
 23 52  1  0
 39 52  1  0
 49 52  1  0
 40 53  1  1
 41 54  2  0
 45 55  2  0
 46 56  1  1
 48 57  2  0
 49 58  2  0
 50 59  2  0
 51 60  1  1
  8 61  1  0
 42 61  1  1
  9 62  1  0
 44 62  1  1
 10 63  1  0
 47 63  1  1
 43 64  1  0
 50 64  1  0
 38 65  1  0
 51 65  1  0
M  END
> <Source_Id>
D00753

> <Synonyms>
Sirolimus (USAN/INN)
 Rapamune (TN)
 Rapamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sirolimus (USAN/INN)

> <Canonical_Smiles>
CO[C@H]1C[C@@H](C[C@H](C)[C@H]2CC(=O)[C@@H](C)\C=C(/C)\[C@H](O)[C@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(/C)\[C@@H](C[C@H]3CC[C@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@@H]4C(=O)O2)OC)CC[C@@H]1O

> <MMDid>
30785

> <Molecular_Formula>
C51H79NO13

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.555144

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
  7 12  1  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 13 19  2  0
M  END
> <Source_Id>
D00754

> <Synonyms>
Thalidomide (JAN/USP/INN)
 Thalomid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thalidomide (JAN/USP/INN)

> <Canonical_Smiles>
OC1=NC(=O)C(CC1)N2C(=O)c3ccccc3C2=O

> <MMDid>
30786

> <Molecular_Formula>
C13H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.064058

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
  7 11  1  0
 10 12  1  0
 11 12  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 10 15  1  0
 13 15  1  0
 12 16  1  0
M  END
> <Source_Id>
D00755

> <Synonyms>
Phenyramidol hydrochloride (USAN)
 Fenyramidol hydrocloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenyramidol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(CNc1ccccn1)c2ccccc2

> <MMDid>
30787

> <Molecular_Formula>
C13H15ClN2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.08729071

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
 10 11  1  0
  7 12  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <Source_Id>
D00756

> <Synonyms>
Tetrahydrozoline nitrate (JAN)
 Narbel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetrahydrozoline nitrate (JAN)

> <Canonical_Smiles>
ON(=O)=O.C1CC(C2=NCCN2)c3ccccc3C1

> <MMDid>
30788

> <Molecular_Formula>
C13H17N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.126992

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  1  0
  1 11  1  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 11 14  2  0
 12 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  1  0
  5 16  1  0
 13 16  1  0
  6 17  1  0
 15 17  2  0
  7 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D00757

> <Synonyms>
Xylometazoline hydrochloride (USP)
 Neo-Synephrine II (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xylometazoline hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C

> <MMDid>
30789

> <Molecular_Formula>
C16H25ClN2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.17062571

$$$$

  SciTegic01210910592D

 87 92  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
 11 12  1  0
 11 13  1  0
 14 16  2  0
 15 17  2  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 12 26  1  0
 13 27  1  0
 14 36  1  0
 28 36  1  0
 30 36  2  0
 15 37  1  0
 29 37  1  0
 31 37  2  0
 18 38  1  0
 32 38  2  0
 19 39  1  0
 33 39  2  0
 34 40  2  0
 38 40  1  0
 35 41  2  0
 39 41  1  0
 28 42  1  0
 40 42  1  0
 29 43  1  0
 41 43  1  0
 16 44  1  0
 17 45  1  0
 30 46  1  0
 44 46  2  0
 31 47  1  0
 45 47  2  0
 32 48  1  0
 33 49  1  0
 34 50  1  0
 48 50  2  0
 35 51  1  0
 49 51  2  0
 20 52  1  0
 21 53  1  0
  1 54  1  0
 22 54  1  0
 24 54  1  0
 42 54  1  0
  2 55  1  0
 23 55  1  0
 25 55  1  0
 43 55  1  0
 52 56  2  0
 53 57  2  0
  3 58  1  0
 44 58  1  0
  4 59  1  0
 45 59  1  0
  5 60  1  0
 46 60  1  0
  6 61  1  0
 47 61  1  0
  7 62  1  0
 48 62  1  0
  8 63  1  0
 49 63  1  0
  9 64  1  0
 50 64  1  0
 10 65  1  0
 51 65  1  0
 26 66  1  0
 52 66  1  0
 27 67  1  0
 53 67  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 70 72  2  0
 71 73  2  0
 72 73  1  0
 73 77  1  0
 74 77  1  0
 75 77  2  0
 76 77  2  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 80 82  2  0
 81 83  2  0
 82 83  1  0
 83 87  1  0
 84 87  1  0
 85 87  2  0
 86 87  2  0
M  CHG  4  54   1  55   1  74  -1  84  -1
M  END
> <Source_Id>
D00758

> <Synonyms>
Atracurium besylate (USP)
 Atracurium besilate (INN)
 Tracrium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atracurium besylate (USP)

> <Canonical_Smiles>
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC.[O-]S(=O)(=O)c7ccccc7.[O-]S(=O)(=O)c8ccccc8

> <MMDid>
30790

> <Molecular_Formula>
C65H82N2O18S2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1242.50041

$$$$

  SciTegic01210910592D

 87 92  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
 11 12  1  0
 11 13  1  0
 14 16  2  0
 15 17  2  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 12 26  1  0
 13 27  1  0
 14 36  1  0
 28 36  1  0
 30 36  2  0
 15 37  1  0
 29 37  1  0
 31 37  2  0
 18 38  1  0
 32 38  2  0
 19 39  1  0
 33 39  2  0
 34 40  2  0
 38 40  1  0
 35 41  2  0
 39 41  1  0
 42 28  1  1
 40 42  1  0
 43 29  1  1
 41 43  1  0
 16 44  1  0
 17 45  1  0
 30 46  1  0
 44 46  2  0
 31 47  1  0
 45 47  2  0
 32 48  1  0
 33 49  1  0
 34 50  1  0
 48 50  2  0
 35 51  1  0
 49 51  2  0
 20 52  1  0
 21 53  1  0
 54  1  1  1
 22 54  1  0
 24 54  1  0
 42 54  1  0
 55  2  1  1
 23 55  1  0
 25 55  1  0
 43 55  1  0
 52 56  2  0
 53 57  2  0
  3 58  1  0
 44 58  1  0
  4 59  1  0
 45 59  1  0
  5 60  1  0
 46 60  1  0
  6 61  1  0
 47 61  1  0
  7 62  1  0
 48 62  1  0
  8 63  1  0
 49 63  1  0
  9 64  1  0
 50 64  1  0
 10 65  1  0
 51 65  1  0
 26 66  1  0
 52 66  1  0
 27 67  1  0
 53 67  1  0
 68 69  2  0
 68 70  1  0
 69 71  1  0
 70 72  2  0
 71 73  2  0
 72 73  1  0
 73 77  1  0
 74 77  1  0
 75 77  2  0
 76 77  2  0
 78 79  2  0
 78 80  1  0
 79 81  1  0
 80 82  2  0
 81 83  2  0
 82 83  1  0
 83 87  1  0
 84 87  1  0
 85 87  2  0
 86 87  2  0
M  CHG  4  54   1  55   1  74  -1  84  -1
M  END
> <Source_Id>
D00759

> <Synonyms>
Cisatracurium besylate (USAN)
 Cisatracurium besilate (INN)
 Nimbex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cisatracurium besylate (USAN)

> <Canonical_Smiles>
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@@H]4Cc6ccc(OC)c(OC)c6)cc1OC.[O-]S(=O)(=O)c7ccccc7.[O-]S(=O)(=O)c8ccccc8

> <MMDid>
30791

> <Molecular_Formula>
C65H82N2O18S2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1242.50041

$$$$

  SciTegic01210910592D

 76 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
 17 18  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  1  0
 15 25  1  0
 16 26  1  0
 27 35  1  0
 29 35  2  0
 30 35  1  0
 28 36  1  0
 31 36  2  0
 32 36  1  0
 19 37  1  0
 33 37  2  0
 20 38  1  0
 34 38  2  0
 27 39  1  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 31 43  1  0
 32 44  2  0
 33 45  1  0
 34 46  1  0
 17 47  1  0
 18 48  1  0
 37 49  1  0
 39 49  1  0
 38 50  1  0
 40 50  1  0
 41 51  2  0
 42 51  1  0
 43 52  2  0
 44 52  1  0
 45 53  2  0
 46 54  2  0
 49 55  2  0
 53 55  1  0
 50 56  2  0
 54 56  1  0
  1 57  1  0
 21 57  1  0
 23 57  1  0
 39 57  1  0
  2 58  1  0
 22 58  1  0
 24 58  1  0
 40 58  1  0
 47 59  2  0
 48 60  2  0
  3 61  1  0
 41 61  1  0
  4 62  1  0
 42 62  1  0
  5 63  1  0
 43 63  1  0
  6 64  1  0
 44 64  1  0
  7 65  1  0
 45 65  1  0
  8 66  1  0
 46 66  1  0
  9 67  1  0
 51 67  1  0
 10 68  1  0
 52 68  1  0
 11 69  1  0
 53 69  1  0
 12 70  1  0
 54 70  1  0
 13 71  1  0
 55 71  1  0
 14 72  1  0
 56 72  1  0
 25 73  1  0
 47 73  1  0
 26 74  1  0
 48 74  1  0
M  CHG  4  57   1  58   1  75  -1  76  -1
M  END
> <Source_Id>
D00760
DB01135
DB01334

> <Synonyms>
Doxacurium chloride (USAN/INN)
 Nuromax (TN)
Doxacurium chloride
Doxacurium

> <Source>
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Doxacurium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].COc1cc(CC2c3c(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]4(C)CCc5cc(OC)c(OC)c(OC)c5C4Cc6cc(OC)c(OC)c(OC)c6)cc(OC)c(OC)c3OC)cc(OC)c1OC

> <MMDid>
30792

> <Molecular_Formula>
C56H78Cl2N2O16

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1104.47284342

$$$$

  SciTegic01210910592D

 50 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 I   0  5
  9 12  1  0
 10 13  2  0
 11 14  2  0
 15 17  1  0
 16 18  1  0
  9 25  2  0
 10 25  1  0
 19 25  1  0
 11 26  1  0
 20 26  1  0
 21 26  2  0
 15 27  1  0
 22 27  2  0
 16 28  1  0
 23 28  2  0
 12 29  2  0
 13 29  1  0
 24 30  2  0
 27 30  1  0
 31 19  1  1
 30 31  1  0
 32 20  1  1
 14 33  1  0
 22 34  1  0
 21 35  1  0
 33 35  2  0
 24 36  1  0
 34 36  2  0
 23 37  1  0
 28 38  1  0
 32 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
  1 41  1  0
  2 41  1  0
 17 41  1  0
 31 41  1  0
  3 42  1  0
  4 42  1  0
 18 42  1  0
 32 42  1  0
  5 43  1  0
 33 43  1  0
  6 44  1  0
 34 44  1  0
  7 45  1  0
 37 45  1  0
  8 46  1  0
 39 46  1  0
 29 47  1  0
 40 47  1  0
 35 48  1  0
 36 48  1  0
M  CHG  4  41   1  42   1  49  -1  50  -1
M  END
> <Source_Id>
D00761

> <Synonyms>
Metocurine iodide (USAN)
 Metubine iodide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metocurine iodide (USAN)

> <Canonical_Smiles>
[I-].[I-].COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5

> <MMDid>
30793

> <Molecular_Formula>
C40H48I2N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.160174

$$$$

  SciTegic01210910592D

 76 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 19  1  0
 16 20  1  0
 17 23  1  0
 18 24  1  0
 21 25  1  0
 22 26  1  0
 17 27  1  0
 18 28  1  0
 29 39  1  0
 31 39  2  0
 32 39  1  0
 30 40  1  0
 33 40  2  0
 34 40  1  0
 21 41  1  0
 35 41  2  0
 22 42  1  0
 36 42  2  0
 37 43  2  0
 41 43  1  0
 38 44  2  0
 42 44  1  0
 45 29  1  1
 43 45  1  0
 46 30  1  1
 44 46  1  0
 35 47  1  0
 36 48  1  0
 37 49  1  0
 47 49  2  0
 38 50  1  0
 48 50  2  0
 31 51  1  0
 32 52  2  0
 33 53  1  0
 34 54  2  0
 19 55  1  0
 20 56  1  0
 51 57  2  0
 52 57  1  0
 53 58  2  0
 54 58  1  0
  1 59  1  0
 23 59  1  0
 25 59  1  0
 45 59  1  0
  2 60  1  0
 24 60  1  0
 26 60  1  0
 46 60  1  0
 55 61  2  0
 56 62  2  0
  3 63  1  0
 47 63  1  0
  4 64  1  0
 48 64  1  0
  5 65  1  0
 49 65  1  0
  6 66  1  0
 50 66  1  0
  7 67  1  0
 51 67  1  0
  8 68  1  0
 52 68  1  0
  9 69  1  0
 53 69  1  0
 10 70  1  0
 54 70  1  0
 11 71  1  0
 57 71  1  0
 12 72  1  0
 58 72  1  0
 27 73  1  0
 55 73  1  0
 28 74  1  0
 56 74  1  0
M  CHG  4  59   1  60   1  75  -1  76  -1
M  END
> <Source_Id>
D00763

> <Synonyms>
Mivacurium chloride (USAN/INN)
 Mivacron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mivacurium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@@H]3Cc5cc(OC)c(OC)c(OC)c5)[C@@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
30794

> <Molecular_Formula>
C58H80Cl2N2O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1098.49866342

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  9 10  1  0
 11 12  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
  1 24  1  0
  2 25  1  0
 26  9  1  1
 21 26  1  0
 27 10  1  1
 28 11  1  1
 27 28  1  0
 29 22  1  1
 27 29  1  0
 22 30  1  0
 23 31  1  0
 21 32  1  0
 31 32  1  0
 30 33  1  0
 34  3  1  1
 12 34  1  0
 29 34  1  0
 33 34  1  0
 35  4  1  1
 23 35  1  0
 26 35  1  0
 28 35  1  0
 13 36  1  0
 14 36  1  0
 30 36  1  1
 15 37  1  0
 16 37  1  0
 31 37  1  1
  5 38  1  0
  6 38  1  0
 17 38  1  0
 18 38  1  0
  7 39  1  0
  8 39  1  0
 19 39  1  0
 20 39  1  0
 24 40  2  0
 25 41  2  0
 24 42  1  0
 32 42  1  1
 25 43  1  0
 33 43  1  1
M  CHG  4  38   1  39   1  44  -1  45  -1
M  END
> <Source_Id>
D00764

> <Synonyms>
Pipecuronium bromide (USAN/INN)
 Arduan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipecuronium bromide (USAN/INN)

> <Canonical_Smiles>
[Br-].[Br-].CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)N5CC[N+](C)(C)CC5)[C@@]2(C)C[C@H]1N6CC[N+](C)(C)CC6

> <MMDid>
30795

> <Molecular_Formula>
C35H62Br2N4O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.3137812

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  5  2  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 12 17  1  0
 13 18  1  0
  2 22  1  0
 23  8  1  1
 19 23  1  0
 24  9  1  1
 25 10  1  1
 24 25  1  0
 26 20  1  1
 24 26  1  0
 21 27  1  0
 20 28  1  0
 19 29  1  0
 27 29  1  0
 28 30  1  0
 31  3  1  1
 11 31  1  0
 26 31  1  0
 30 31  1  0
 32  4  1  1
 21 32  1  0
 23 32  1  0
 25 32  1  0
 12 33  1  0
 13 33  1  0
 27 33  1  1
 14 34  1  0
 15 34  1  0
 16 34  1  0
 28 34  1  1
 22 35  2  0
 29 36  1  1
 17 37  1  0
 18 37  1  0
 22 38  1  0
 30 38  1  1
M  CHG  2  34   1  39  -1
M  END
> <Source_Id>
D00765

> <Synonyms>
Rocuronium bromide (JAN/USAN/INN)
 Zemuron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rocuronium bromide (JAN/USAN/INN)

> <Canonical_Smiles>
[Br-].CC(=O)O[C@@H]1[C@@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)[C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)N5CCOCC5)[N+]6(CC=C)CCCC6

> <MMDid>
30796

> <Molecular_Formula>
C32H53BrN2O4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.3188706

$$$$

  SciTegic01210910592D

 22 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
  7  8  1  0
  9 11  1  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
  1 15  1  0
  2 15  1  0
  3 15  1  0
  9 15  1  0
  4 16  1  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 13 17  2  0
 14 18  2  0
 11 19  1  0
 13 19  1  0
 12 20  1  0
 14 20  1  0
M  CHG  4  15   1  16   1  21  -1  22  -1
M  END
> <Source_Id>
D00766

> <Synonyms>
Succinylcholine chloride (USP)
 Suxamethonium chloride (INN)
 Anectine (TN)
 Quelicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Succinylcholine chloride (USP)

> <Canonical_Smiles>
[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <MMDid>
30797

> <Molecular_Formula>
C14H30Cl2N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.15826342

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
 12 13  1  0
 14 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
  1 23  1  0
  2 24  1  0
 25 12  1  1
 20 25  1  0
 26 13  1  1
 27 14  1  1
 26 27  1  0
 28 21  1  1
 26 28  1  0
 22 29  1  0
 21 30  1  0
 20 31  1  0
 29 31  1  0
 30 32  1  0
 33  3  1  1
 15 33  1  0
 28 33  1  0
 32 33  1  0
 34  4  1  1
 22 34  1  0
 25 34  1  0
 27 34  1  0
 16 35  1  0
 17 35  1  0
 29 35  1  1
  5 36  1  0
 18 36  1  0
 19 36  1  0
 30 36  1  1
 23 37  2  0
 24 38  2  0
 23 39  1  0
 31 39  1  1
 24 40  1  0
 32 40  1  1
M  CHG  2  36   1  41  -1
M  END
> <Source_Id>
D00767

> <Synonyms>
Vecuronium bromide (JAN/USAN/INN)
 Norcuron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vecuronium bromide (JAN/USAN/INN)

> <Canonical_Smiles>
[Br-].CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@H]1N6CCCCC6

> <MMDid>
30798

> <Molecular_Formula>
C34H57BrN2O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.3501706

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  2  9  1  0
  3  9  1  0
  4 12  1  0
  6 12  1  0
  7 12  1  0
  8 12  1  0
 10 13  2  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
  7 17  1  0
 10 17  1  0
  8 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D00768

> <Synonyms>
Carisoprodol (JAN/USP/INN)
 Soma (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carisoprodol (JAN/USP/INN)

> <Canonical_Smiles>
CCCC(C)(COC(=N)O)COC(=NC(C)C)O

> <MMDid>
30799

> <Molecular_Formula>
C12H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.173608

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  7 11  1  0
 10 11  1  0
  4 12  2  0
  5 13  2  0
 12 13  1  0
  6 14  1  0
 11 14  2  0
 15 12  1  1
 15 16  1  0
 13 17  1  0
  8 18  1  0
 10 18  1  0
 15 18  1  0
 16 19  2  0
  1 20  1  0
 16 20  1  0
  9 21  1  0
 14 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D00769

> <Synonyms>
Clopidogrel sulfate (JAN)
 Clopidogrel bisulfate (USAN)
 Isocover (TN)
 Plavix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopidogrel sulfate (JAN)

> <Canonical_Smiles>
COC(=O)[C@H](N1CCc2sccc2C1)c3ccccc3Cl.OS(=O)(=O)O

> <MMDid>
30800

> <Molecular_Formula>
C16H18ClNO6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.02640871

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  8  1  0
  6  8  1  0
  3  9  2  0
  4  9  1  0
  7 11  1  0
 10 12  2  0
  8 13  1  0
 10 14  1  0
  5 15  1  0
  9 15  1  0
  6 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D00770

> <Synonyms>
Chlorphenesin carbamate (JP15/USAN)
 Maolate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorphenesin carbamate (JP15/USAN)

> <Canonical_Smiles>
OC(COC(=N)O)COc1ccc(Cl)cc1

> <MMDid>
30801

> <Molecular_Formula>
C10H12ClNO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.04548671

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 13 14  2  0
  7 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D00772

> <Synonyms>
Cyclobenzaprine hydrochloride (USP)
 Flexeril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclobenzaprine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(C)CCC=C1c2ccccc2C=Cc3ccccc13

> <MMDid>
30802

> <Molecular_Formula>
C20H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.14407671

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  3  8  2  0
  4  8  1  0
  2  9  1  0
  3  9  1  0
  5  9  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  6 13  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D00773

> <Synonyms>
Metaxalone (USAN/INN)
 Skelaxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metaxalone (USAN/INN)

> <Canonical_Smiles>
Cc1cc(C)cc(OCC2CN=C(O)O2)c1

> <MMDid>
30803

> <Molecular_Formula>
C12H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.105194

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 13 14  1  0
  1 15  1  0
  9 15  2  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
  2 19  1  0
  3 19  1  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
 21 23  1  0
 22 24  1  0
 21 26  1  0
 22 26  1  0
 25 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 25 32  1  0
 26 33  1  0
M  END
> <Source_Id>
D00774

> <Synonyms>
Orphenadrine citrate (USP)
 Norflex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orphenadrine citrate (USP)

> <Canonical_Smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2C.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
30804

> <Molecular_Formula>
C24H31NO8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.204969

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
  5 13  1  0
  7 13  1  0
  4 14  1  0
  8 14  1  0
  6 15  1  0
  7 15  1  0
M  END
> <Source_Id>
D00775

> <Synonyms>
Riluzole (JAN/USAN/INN)
 Rilutek (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Riluzole (JAN/USAN/INN)

> <Canonical_Smiles>
FC(F)(F)Oc1ccc2NC(=N)Sc2c1

> <MMDid>
30805

> <Molecular_Formula>
C8H5F3N2OS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.0074686

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  5  7  2  0
  6  8  1  0
  7  8  1  0
  5 10  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
  9 12  1  0
  7 13  1  0
  9 13  1  0
  6 14  2  0
  8 15  2  0
 14 16  1  0
 15 16  1  0
M  END
> <Source_Id>
D00776

> <Synonyms>
Tizanidine hydrochloride (JP15/USAN)
 Zanaflex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tizanidine hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.Clc1ccc2nsnc2c1NC3=NCCN3

> <MMDid>
30806

> <Molecular_Formula>
C9H9Cl2N5S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.99557142

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 18 12  1  1
 14 18  1  0
 19 13  1  1
 15 19  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
  1 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D00778

> <Synonyms>
Benztropine mesilate (JAN)
 Benztropine mesylate (USP)
 Cogentin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benztropine mesilate (JAN)

> <Canonical_Smiles>
CN1[C@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)O

> <MMDid>
30807

> <Molecular_Formula>
C22H29NO4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.18173

$$$$

  SciTegic01210910592D

 48 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  1 16  1  0
  2 16  1  0
 12 16  1  0
  3 17  1  0
  4 17  1  0
 13 18  1  0
 15 18  1  0
  8 19  1  0
 13 20  2  0
 19 20  1  0
 14 21  1  0
  9 22  2  0
 23 14  1  1
 20 23  1  0
 24 12  1  1
 25 10  1  1
 19 26  2  0
 21 26  1  0
 22 26  1  0
 21 27  2  0
 18 28  1  1
 24 29  1  0
 17 31  1  0
 30 31  1  0
 25 32  1  0
 27 33  1  0
 22 34  1  0
 27 34  1  0
 28 35  2  0
 31 35  1  1
  5 36  1  0
 15 36  1  0
 23 36  1  0
 11 37  1  0
 25 37  1  0
 29 37  1  0
 24 38  1  0
 30 38  1  0
 32 38  1  0
 28 39  1  0
 29 40  2  0
 30 41  2  0
 32 42  1  1
 31 43  1  0
 32 43  1  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
D00780

> <Synonyms>
Bromocriptine mesilate (JP15)
 Bromocriptine mesylate (USP)
 Parlodel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromocriptine mesilate (JP15)

> <Canonical_Smiles>
CC(C)C[C@H]1N2C(=O)[C@@](O[C@@]2(O)[C@H]3CCCN3C1=O)(N=C(O)[C@@H]4CN(C)[C@H]5Cc6c(Br)[nH]c7cccc(C5=C4)c67)C(C)C.CS(=O)(=O)O

> <MMDid>
30808

> <Molecular_Formula>
C33H44BrN5O8S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.2093986

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6  9  2  0
  7  9  1  0
  5 10  2  0
  8 10  1  0
  6 11  1  0
  7 12  2  0
 11 13  2  0
 12 13  1  0
 10 14  1  0
  8 15  3  0
  3 16  1  0
  4 16  1  0
 14 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
 17 21  2  0
 17 22  2  0
M  END
> <Source_Id>
D00781

> <Synonyms>
Entacapone (JAN/USAN/INN)
 Comtan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Entacapone (JAN/USAN/INN)

> <Canonical_Smiles>
CCN(CC)C(=O)\C(=C\c1cc(O)c(O)c(c1)N(=O)=O)\C#N

> <MMDid>
30809

> <Molecular_Formula>
C14H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.101172

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
 13 19  1  0
 17 19  1  0
 18 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 19 21  1  0
M  END
> <Source_Id>
D00782

> <Synonyms>
Procyclidine hydrochloride (USP)
 Kemadrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procyclidine hydrochloride (USP)

> <Canonical_Smiles>
Cl.OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3

> <MMDid>
30810

> <Molecular_Formula>
C19H30ClNO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.20159171

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  9  1  0
  4 10  1  0
  8 11  1  0
  6 13  1  0
  8 13  1  0
 12 14  1  0
 13 14  2  0
  7 15  2  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 16 17  2  0
  9 18  1  0
 10 18  1  0
 11 18  1  0
 16 19  1  0
M  END
> <Source_Id>
D00784

> <Synonyms>
Ropinirole hydrochloride (JAN/USAN)
 Requip (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ropinirole hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCCN(CCC)CCc1cccc2N=C(O)Cc12

> <MMDid>
30811

> <Molecular_Formula>
C16H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.16554071

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  3  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
 12  2  1  1
 11 12  1  0
  8 13  2  0
  9 13  1  0
 11 13  1  0
  3 14  1  0
 10 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D00785

> <Synonyms>
Selegiline hydrochloride (JAN/USP)
 Eldepryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selegiline hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.C[C@@H](Cc1ccccc1)N(C)CC#C

> <MMDid>
30812

> <Molecular_Formula>
C13H18ClN

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.11277671

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  9 13  1  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  2  0
M  END
> <Source_Id>
D00786

> <Synonyms>
Tolcapone (JAN/USAN/INN)
 Tasmar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolcapone (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)N(=O)=O

> <MMDid>
30813

> <Molecular_Formula>
C14H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.063724

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
 19 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  1  0
 20 22  1  0
M  END
> <Source_Id>
D00787

> <Synonyms>
Trihexyphenidyl hydrochloride (JP15/USP)
 Artane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trihexyphenidyl hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3

> <MMDid>
30814

> <Molecular_Formula>
C20H32ClNO

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.21724171

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  1 18  1  0
  7 19  1  0
 17 19  2  0
 18 19  1  0
  5 20  2  0
 17 21  1  0
  6 22  2  0
 20 22  1  0
  8 23  1  0
 21 23  2  0
  9 24  1  0
 11 24  1  0
 12 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 10 26  1  0
 20 26  1  0
 21 26  1  0
 16 27  1  0
 18 28  2  0
 22 29  1  0
 23 29  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 40 42  2  0
 40 43  1  0
 41 44  2  0
 41 45  1  0
M  END
> <Source_Id>
D00788

> <Synonyms>
Acetophenazine maleate (USAN)
 Tindal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetophenazine maleate (USAN)

> <Canonical_Smiles>
CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
30815

> <Molecular_Formula>
C31H37N3O10S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.219968

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  6 17  1  0
 16 17  2  0
  4 18  2  0
 16 19  1  0
  5 20  2  0
 18 20  1  0
  7 21  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 10 26  1  0
 11 26  1  0
 12 27  1  0
 13 27  1  0
 14 27  1  0
  9 28  1  0
 18 28  1  0
 19 28  1  0
 15 29  1  0
 20 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D00791

> <Synonyms>
Fluphenazine hydrochloride (JAN/USP)
 Prolixin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluphenazine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
30816

> <Molecular_Formula>
C22H28Cl2F3N3OS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.12822302

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
  8 14  1  0
 15 16  2  0
 11 17  1  0
 11 18  1  0
 19 21  1  0
 20 22  1  0
 23 24  1  0
 15 26  1  0
 25 26  2  0
 12 27  2  0
 25 28  1  0
 13 29  2  0
 27 29  1  0
 16 30  1  0
 28 30  2  0
 14 31  1  0
 26 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 17 36  1  0
 19 36  1  0
 20 36  1  0
 21 37  1  0
 22 37  1  0
 23 37  1  0
 18 38  1  0
 27 38  1  0
 28 38  1  0
 31 39  2  0
 24 40  1  0
 31 40  1  0
 29 41  1  0
 30 41  1  0
M  END
> <Source_Id>
D00793

> <Synonyms>
Fluphenazine decanoate (JAN/USP)
 Prolixin decanoate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluphenazine decanoate (JAN/USP)

> <Canonical_Smiles>
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
30817

> <Molecular_Formula>
C32H44F3N3O2S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.3106326

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  6 13  1  0
 12 13  2  0
 12 14  1  0
  4 15  2  0
  7 16  1  0
 14 16  2  0
  5 17  2  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
 15 20  1  0
 18 20  2  0
  1 21  1  0
  8 21  1  0
  9 21  1  0
 10 22  1  0
 11 22  1  0
 18 22  1  0
 16 23  1  0
 17 23  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D00794

> <Synonyms>
Loxapine succinate (USP)
 Loxitane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loxapine succinate (USP)

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24.OC(=O)CCC(=O)O

> <MMDid>
30818

> <Molecular_Formula>
C22H24ClN3O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.14044971

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 13  1  0
 12 14  1  0
  7 16  1  0
 12 16  1  0
 10 17  1  0
 15 17  2  0
  8 18  2  0
 15 19  1  0
  9 20  2  0
 18 20  1  0
 11 21  1  0
 19 21  2  0
  1 22  1  0
 13 22  1  0
 16 22  1  0
 14 23  1  0
 18 23  1  0
 19 23  1  0
 20 25  1  0
 21 25  1  0
  2 26  1  0
 17 26  1  0
 24 26  2  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 31 32  1  0
 32 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
D00795

> <Synonyms>
Mesoridazine besylate (USP)
 Serentil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mesoridazine besylate (USP)

> <Canonical_Smiles>
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C.OS(=O)(=O)c5ccccc5

> <MMDid>
30819

> <Molecular_Formula>
C27H32N2O4S3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.152421

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  2 11  1  0
  4 12  1  0
 10 12  1  0
  3 13  1  0
 11 13  2  0
  5 14  1  0
 13 15  1  0
 14 15  2  0
 12 16  1  0
 15 16  1  0
 11 17  1  0
 14 17  1  0
  6 18  1  0
  7 18  1  0
 10 18  1  0
 16 19  2  0
  8 20  1  0
  9 20  1  0
M  END
> <Source_Id>
D00796

> <Synonyms>
Molindone hydrochloride (USP)
 Moban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Molindone hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12

> <MMDid>
30820

> <Molecular_Formula>
C16H25ClN2O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.16045571

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D00797

> <Synonyms>
Promazine hydrochloride (USP)
 Sparine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Promazine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(C)CCCN1c2ccccc2Sc3ccccc13

> <MMDid>
30821

> <Molecular_Formula>
C17H21ClN2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.11139671

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 13  1  0
 12 14  1  0
  7 16  1  0
 12 16  1  0
 10 17  1  0
 15 17  2  0
  8 18  2  0
 15 19  1  0
  9 20  2  0
 18 20  1  0
 11 21  1  0
 19 21  2  0
  1 22  1  0
 13 22  1  0
 16 22  1  0
 14 23  1  0
 18 23  1  0
 19 23  1  0
  2 24  1  0
 17 24  1  0
 20 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D00798

> <Synonyms>
Thioridazine hydrochloride (JP15/USP)
 Mellaril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thioridazine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <MMDid>
30822

> <Molecular_Formula>
C21H27ClN2S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.13041771

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  5 17  2  0
 15 18  1  0
  6 19  2  0
 17 19  1  0
  8 20  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
 11 25  1  0
 12 25  1  0
  9 26  1  0
 13 26  1  0
 14 26  1  0
 10 27  1  0
 17 27  1  0
 18 27  1  0
 19 28  1  0
 20 28  1  0
M  END
> <Source_Id>
D00799

> <Synonyms>
Trifluoperazine hydrochloride (JAN/USP)
 Stelazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trifluoperazine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
30823

> <Molecular_Formula>
C21H26Cl2F3N3S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.11765802

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  5 10  1  0
  5 11  1  0
  8 13  1  0
 12 13  2  0
  6 14  2  0
 12 15  1  0
  7 16  2  0
 14 16  1  0
  9 17  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  2 22  1  0
 10 22  1  0
 11 23  1  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D00800

> <Synonyms>
Triflupromazine hydrochloride (JAN/USP)
 Vesprin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triflupromazine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F

> <MMDid>
30824

> <Molecular_Formula>
C18H20ClF3N2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.09878131

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  1  0
  3 11  1  0
  6 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
 10 12  1  0
  8 13  1  0
  9 13  1  0
 10 13  1  0
 10 14  2  0
 15 17  1  0
 16 18  1  0
 15 20  1  0
 16 20  1  0
 19 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 20 27  1  0
M  END
> <Source_Id>
D00803

> <Synonyms>
Diethylcarbamazine citrate (JP15/USP)
 Hetrazan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diethylcarbamazine citrate (JP15/USP)

> <Canonical_Smiles>
CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
30825

> <Molecular_Formula>
C16H29N3O8

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.195467

$$$$

  SciTegic01210910592D

 45 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 31 33  2  0
 31 34  1  0
 35 36  2  0
 32 37  1  0
 32 38  1  0
 33 40  1  0
 35 40  1  0
 39 40  2  0
 34 41  2  0
 39 41  1  0
 36 42  1  0
 37 43  1  0
 42 43  2  0
 30 44  1  0
 38 44  1  0
 42 44  1  0
 41 45  1  0
M  END
> <Source_Id>
D00806

> <Synonyms>
Oxantel pamoate (USAN)
 Telopar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxantel pamoate (USAN)

> <Canonical_Smiles>
CN1CCCN=C1\C=C\c2cccc(O)c2.OC(=O)c3cc4ccccc4c(Cc5c(O)c(cc6ccccc56)C(=O)O)c3O

> <MMDid>
30826

> <Molecular_Formula>
C36H32N2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.220953

$$$$

  SciTegic01210910592D

 92 93  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
 13 15  2  0
 14 16  2  0
  1 25  1  0
  9 25  1  0
  2 26  1  0
 10 26  1  0
  5 27  1  0
 17 27  2  0
  6 28  1  0
 18 28  2  0
 11 29  1  0
 19 29  2  0
 12 30  1  0
 20 30  2  0
  7 31  2  0
 17 31  1  0
  8 32  2  0
 18 32  1  0
 21 33  2  0
 23 33  1  0
 22 34  2  0
 24 34  1  0
 21 35  1  0
 22 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 25 39  2  0
 20 40  1  0
 26 40  2  0
 15 41  1  0
 35 41  2  0
 16 42  1  0
 36 42  2  0
 23 43  2  0
 24 44  2  0
 35 45  1  0
 37 45  2  0
 43 45  1  0
 36 46  1  0
 38 46  2  0
 44 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 52  1  0
 51 52  2  0
 32 53  1  0
 51 53  1  0
 37 54  1  0
 49 54  2  0
 38 55  1  0
 50 55  2  0
 39 56  1  0
 47 56  2  0
 40 57  1  0
 48 57  2  0
 47 58  1  0
 48 59  1  0
 49 60  1  0
 50 61  1  0
 51 62  1  0
 33 81  1  0
 63 81  1  0
 64 81  2  0
 65 81  2  0
 34 82  1  0
 66 82  1  0
 67 82  2  0
 68 82  2  0
 41 83  1  0
 69 83  1  0
 70 83  2  0
 71 83  2  0
 42 84  1  0
 72 84  1  0
 73 84  2  0
 74 84  2  0
 43 85  1  0
 75 85  1  0
 76 85  2  0
 77 85  2  0
 44 86  1  0
 78 86  1  0
 79 86  2  0
 80 86  2  0
M  CHG  8  58  -1  59  -1  60  -1  61  -1  62  -1  63  -1  87   1  88   1
M  CHG  4  89   1  90   1  91   1  92   1
M  END
> <Source_Id>
D00808

> <Synonyms>
Suramin hexasodium (USAN)
 Bayer 205 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suramin hexasodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cc1ccc(cc1N=C([O-])c2cccc(NC(=Nc3cccc(c3)C(=Nc4cc(ccc4C)C(=Nc5ccc(c6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])[O-])[O-])c2)C(=Nc7ccc(c8cc(cc(c78)S(=O)(=O)O
)S(=O)(=O)O)S(=O)(=O)O)[O-]

> <MMDid>
30827

> <Molecular_Formula>
C51H34N6Na6O23S6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
6

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
6

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1427.938585

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 13 14  1  0
  7 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D00809

> <Synonyms>
Amitriptyline hydrochloride (JP15/USP)
 Elavil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amitriptyline hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)CCC=C1c2ccccc2CCc3ccccc13

> <MMDid>
30828

> <Molecular_Formula>
C20H24ClN

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.15972671

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 14 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
M  CHG  2   8  -1  16   1
M  END
> <Source_Id>
D00810

> <Synonyms>
Choline salicylate (JAN/USAN/INN)
 Arthropan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Choline salicylate (JAN/USAN/INN)

> <Canonical_Smiles>
C[N+](C)(C)CCO.OC(=O)c1ccccc1[O-]

> <MMDid>
30829

> <Molecular_Formula>
C12H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.131409

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  8  9  1  0
 10 11  2  0
  5 12  1  0
  5 13  1  0
  6 15  2  0
  8 15  1  0
  9 16  1  0
 10 16  1  0
 11 17  1  0
 14 17  2  0
  7 18  2  0
 15 18  1  0
 14 19  1  0
 16 19  2  0
 17 20  1  0
  1 21  1  0
  2 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D00811

> <Synonyms>
Clomipramine hydrochloride (JP15/USP)
 Anafranil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomipramine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13

> <MMDid>
30830

> <Molecular_Formula>
C19H24Cl2N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.13165342

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  2  0
 11 15  1  0
  8 16  2  0
 12 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
  1 19  1  0
 13 19  1  0
 14 20  1  0
 17 20  1  0
 18 20  1  0
M  END
> <Source_Id>
D00812

> <Synonyms>
Desipramine hydrochloride (JAN/USP)
 Norpramin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desipramine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CNCCCN1c2ccccc2CCc3ccccc13

> <MMDid>
30831

> <Molecular_Formula>
C18H23ClN2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15497571

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  1  0
  4 10  2  0
  5 10  1  0
  8 11  1  0
  6 12  2  0
 11 12  1  0
  7 13  2  0
 10 14  1  0
 13 14  1  0
 11 15  1  0
  9 16  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
M  END
> <Source_Id>
D00813

> <Synonyms>
Ketorolac tromethamine (USP)
 Acular (TN)
 Toradol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketorolac tromethamine (USP)

> <Canonical_Smiles>
NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3

> <MMDid>
30832

> <Molecular_Formula>
C19H24N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.163438

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 16 17  1  0
 10 18  2  0
 17 18  1  0
 12 19  2  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D00814

> <Synonyms>
Doxepin hydrochloride (USP)
 Sinequan (TN)
 Zonalon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxepin hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(C)CCC=C1c2ccccc2COc3ccccc13

> <MMDid>
30833

> <Molecular_Formula>
C19H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.13899171

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  1  0
  6 14  1  0
  7 15  2  0
 12 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
 18 19  1  0
  1 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D00816

> <Synonyms>
Nortriptyline hydrochloride (JP15/USP/INN)
 Pamelor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nortriptyline hydrochloride (JP15/USP/INN)

> <Canonical_Smiles>
Cl.CNCCC=C1c2ccccc2CCc3ccccc13

> <MMDid>
30834

> <Molecular_Formula>
C19H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.14407671

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  1  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
 11 14  1  0
  9 15  1  0
 13 15  1  0
 12 16  2  0
M  END
> <Source_Id>
D00817

> <Synonyms>
Bupropion hydrochloride (JAN/USP)
 Wellbutrin (TN)
 Zyban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bupropion hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

> <MMDid>
30835

> <Molecular_Formula>
C13H19Cl2NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.08436942

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 12  1  0
 11 13  1  0
  6 14  1  0
 11 15  1  0
  7 16  2  0
 15 16  1  0
  8 17  2  0
 15 17  1  0
  9 18  2  0
 16 18  1  0
 10 19  2  0
 17 19  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D00818

> <Synonyms>
Maprotiline hydrochloride (JP15/USP)
 Ludiomil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maprotiline hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CNCCCC12CCC(c3ccccc13)c4ccccc24

> <MMDid>
30836

> <Molecular_Formula>
C20H24ClN

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.15972671

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  8  2  0
  6  9  1  0
  4 10  1  0
  5 11  2  0
  7 12  1  0
  7 13  1  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
  8 21  1  0
 20 21  2  0
  9 22  2  0
 20 22  1  0
 10 23  2  0
 11 23  1  0
  2 24  1  0
 21 26  1  0
 24 27  2  0
 12 28  1  0
 14 28  1  0
 15 28  1  0
 16 29  1  0
 17 29  1  0
 22 29  1  0
 18 30  1  0
 24 30  1  0
 25 30  1  0
 13 31  1  0
 25 31  1  0
 27 31  1  0
 25 32  2  0
 19 33  1  0
 23 33  1  0
M  END
> <Source_Id>
D00819

> <Synonyms>
Nefazodone hydrochloride (USAN)
 Serzone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nefazodone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4

> <MMDid>
30837

> <Molecular_Formula>
C25H33Cl2N5O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.20113042

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  1  7  2  0
  4  8  1  0
  2  9  2  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 16  1  0
 15 16  2  0
  6 17  2  0
 15 17  1  0
  7 18  1  0
 16 20  1  0
 18 21  2  0
  8 22  1  0
 11 22  1  0
 12 22  1  0
 13 23  1  0
 14 23  1  0
 17 23  1  0
  9 24  1  0
 18 24  1  0
 19 24  1  0
 10 25  1  0
 19 25  1  0
 21 25  1  0
 19 26  2  0
M  END
> <Source_Id>
D00820

> <Synonyms>
Trazodone hydrochloride (JAN/USP)
 Desyrel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trazodone hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2

> <MMDid>
30838

> <Molecular_Formula>
C19H23Cl2N5O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.12796542

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  6 12  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 13 16  1  0
 14 16  1  0
 11 17  1  0
 12 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 17 19  1  0
  3 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D00821

> <Synonyms>
Venlafaxine hydrochloride (JAN/USAN)
 Effexor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Venlafaxine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2

> <MMDid>
30839

> <Molecular_Formula>
C17H28ClNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.18085671

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  3 10  1  0
  3 11  1  0
  4 15  1  0
 12 15  2  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 16 19  2  0
 10 20  1  0
 17 20  1  0
 19 20  1  0
 18 21  1  0
 13 22  3  0
  1 23  1  0
  2 23  1  0
 11 23  1  0
 14 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D00822

> <Synonyms>
Citalopram hydrobromide (USAN)
 Celexa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citalopram hydrobromide (USAN)

> <Canonical_Smiles>
Br.CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <MMDid>
30840

> <Molecular_Formula>
C20H22BrFN2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.0899538

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 21  1  0
 12 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D00823

> <Synonyms>
Fluoxetine hydrochloride (JAN/USP)
 Prozac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluoxetine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <MMDid>
30841

> <Molecular_Formula>
C17H19ClF3NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.11072631

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3 10  1  0
  9 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  9 19  1  0
 14 20  2  0
  1 21  1  0
 10 21  1  0
 11 22  1  0
 20 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D00824

> <Synonyms>
Fluvoxamine maleate (JAN/USAN)
 Luvox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluvoxamine maleate (JAN/USAN)

> <Canonical_Smiles>
COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(=O)O

> <MMDid>
30842

> <Molecular_Formula>
C19H25F3N2O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1664726

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  2  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  7 12  1  0
 12 11  1  1
  4 13  2  0
 12 13  1  0
  5 14  2  0
 13 14  1  0
  8 15  1  0
 10 16  1  0
 15 16  2  0
  9 17  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
  1 20  1  0
 17 20  1  1
M  END
> <Source_Id>
D00825

> <Synonyms>
Sertraline hydrochloride (JAN/USAN)
 Zoloft (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sertraline hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

> <MMDid>
30843

> <Molecular_Formula>
C17H18Cl3N

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.05048213

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  6  9  1  0
  8  9  1  0
  9 10  1  1
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
 16 19  1  0
 18 19  1  0
 19 20  1  1
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D00826

> <Synonyms>
Tranylcypromine sulfate
 Parnate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tranylcypromine sulfate

> <Canonical_Smiles>
N[C@H]1CC1c2ccccc2.N[C@H]3CC3c4ccccc4.OS(=O)(=O)O

> <MMDid>
30844

> <Molecular_Formula>
C18H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.145679

$$$$

  SciTegic01210910592D

 25 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
M  CHG  3   8  -1  10  -1  21   2
M  END
> <Source_Id>
D00827

> <Synonyms>
Magnesium salicylate (USP)
 Magnesium salicylate tetrahydrate
 Magan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium salicylate (USP)

> <Canonical_Smiles>
O.O.O.O.[Mg+2].OC(=O)c1ccccc1O.[O-]C(=O)c2ccccc2[O-]

> <MMDid>
30845

> <Molecular_Formula>
C14H18MgO10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.994468

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  1  0
  8 10  1  0
  6 18  1  0
 17 18  1  0
  7 19  1  0
 13 19  2  0
  8 20  1  0
 14 20  2  0
 11 21  1  0
 12 21  1  0
 18 21  2  0
 15 22  2  0
 19 22  1  0
 16 23  2  0
 20 23  1  0
 24 11  1  1
 22 24  1  0
 25 12  1  1
 23 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 26 28  2  0
 16 29  1  0
 27 29  2  0
  9 30  1  0
 24 30  1  0
 10 31  1  0
 17 31  1  0
 25 31  1  0
  2 32  1  0
 26 32  1  0
  3 33  1  0
 27 33  1  0
  4 34  1  0
 28 34  1  0
  5 35  1  0
 29 35  1  0
M  END
> <Source_Id>
D00828

> <Synonyms>
Dehydroemetine (INN)
 Mebadin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dehydroemetine (INN)

> <Canonical_Smiles>
CCC1=C(C[C@@H]2NCCc3cc(OC)c(OC)cc23)C[C@H]4N(CCc5cc(OC)c(OC)cc45)C1

> <MMDid>
30846

> <Molecular_Formula>
C29H38N2O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.283158

$$$$

  SciTegic01210910592D

 14 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  1  0
  4  8  1  0
  3  9  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
M  END
> <Source_Id>
D00829

> <Synonyms>
Eflornithine hydrochloride (USAN)
 Ornidyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eflornithine hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.NCCCC(N)(C(F)F)C(=O)O

> <MMDid>
30847

> <Molecular_Formula>
C6H15ClF2N2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.07392711

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  6  2  0
  5  6  1  0
  2  7  2  0
  5  9  2  0
  3 10  1  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
  8 12  2  0
 11 13  2  0
 11 14  2  0
  4 15  1  0
  8 15  1  0
  6 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D00830

> <Synonyms>
Furazolidone (USP/INN)
 Furoxone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furazolidone (USP/INN)

> <Canonical_Smiles>
O=C1OCCN1\N=C\c2oc(cc2)N(=O)=O

> <MMDid>
30848

> <Molecular_Formula>
C8H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.038572

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  9  1  0
  8 10  2  0
  9 10  1  0
  5 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
 11 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  0
  7 24  1  0
 12 24  1  0
 13 25  2  0
 14 25  1  0
 15 26  1  0
M  END
> <Source_Id>
D00831

> <Synonyms>
Mefloquine hydrochloride (JP15/USP)
 Lariam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mefloquine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F

> <MMDid>
30849

> <Molecular_Formula>
C17H17ClF6N2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.09335991

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 13  1  0
 10 14  2  0
 11 15  2  0
  8 16  1  0
 12 16  1  0
 10 17  1  0
 11 17  1  0
 10 18  1  0
 12 18  2  0
 11 19  1  0
 12 19  1  0
  5 20  1  0
  6 21  1  0
 13 21  1  0
  9 22  1  0
 13 22  1  0
M  END
> <Source_Id>
D00832

> <Synonyms>
Melarsoprol (INN)
 Mel B (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melarsoprol (INN)

> <Canonical_Smiles>
OCC1CS[As](S1)c2ccc(NC3=NC(=N)NC(=N)N3)cc2

> <MMDid>
30850

> <Molecular_Formula>
C12H15AsN6OS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.9964724

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  1  0
  1  8  1  0
  7  8  1  0
  2  9  2  0
  6  9  1  0
  3 10  2  0
  6 11  2  0
  4 12  1  0
  8 12  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  2  0
  9 18  1  0
 10 18  1  0
  5 19  1  0
  7 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D00833

> <Synonyms>
Nifurtimox (INN)
 Lampit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurtimox (INN)

> <Canonical_Smiles>
CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)N(=O)=O

> <MMDid>
30851

> <Molecular_Formula>
C10H13N3O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.057593

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  2 12  1  0
  3 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
 12 24  1  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 26 27  1  0
 26 28  1  0
 27 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  2  0
 33 34  1  0
 33 35  1  0
 34 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D00834

> <Synonyms>
Pentamidine isetionate (JAN)
 Pentamidine isethionate
 Pentam 300 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentamidine isetionate (JAN)

> <Canonical_Smiles>
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1.OCCS(=O)(=O)O.OCCS(=O)(=O)O

> <MMDid>
30852

> <Molecular_Formula>
C23H36N4O10S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.187288

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  9 18  2  0
 10 18  1  0
  4 19  1  0
 11 21  1  0
 12 21  1  0
 17 21  1  0
 22 23  2  0
 13 24  1  0
 14 24  1  0
 15 24  1  0
  5 25  1  0
 20 25  1  0
 22 25  1  0
 16 26  1  0
 20 26  1  0
 23 26  1  0
 18 27  1  0
 19 27  1  0
 21 27  1  0
 19 28  2  0
 20 29  2  0
  3 30  1  0
 17 30  1  0
M  END
> <Source_Id>
D00835

> <Synonyms>
Alfentanil hydrochloride (USP)
 Alfenta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfentanil hydrochloride (USP)

> <Canonical_Smiles>
O.Cl.CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)c3ccccc3)C1=O

> <MMDid>
30853

> <Molecular_Formula>
C21H35ClN6O4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.24083171

$$$$

  SciTegic01210910592D

 35 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  1  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
  6 17  1  0
  7 17  1  0
 16 17  1  0
  8 18  1  0
 14 18  1  0
  9 19  1  0
 20 15  1  1
 21 14  1  1
 18 22  2  0
 19 23  2  0
 22 23  1  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
 26  4  1  1
 20 26  1  0
 25 26  1  0
 27 10  1  1
 15 27  1  0
 21 27  1  0
 28 12  1  1
 22 28  1  0
 24 28  1  0
 27 28  1  0
 11 29  1  0
 20 29  1  0
 24 29  1  0
 13 30  1  0
 16 30  1  0
 21 30  1  0
 19 31  1  0
 26 32  1  0
  5 33  1  0
 29 33  1  1
 23 34  1  0
 24 34  1  1
M  END
> <Source_Id>
D00836

> <Synonyms>
Buprenorphine hydrochloride (JAN/USP)
 Buprenex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buprenorphine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CO[C@]12CC[C@@]3(C[C@H]1[C@](C)(O)C(C)(C)C)[C@@H]4Cc5ccc(O)c6O[C@H]2[C@]3(CCN4CC7CC7)c56

> <MMDid>
30854

> <Molecular_Formula>
C29H42ClNO4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
503.28023671

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  1  8  1  0
  2  9  1  0
 10 11  1  0
  4 15  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 13 17  2  0
 13 18  1  0
 16 18  2  0
 19 12  1  1
 20  8  1  1
 10 20  1  0
 18 20  1  0
  9 21  1  0
 19 21  1  0
 20 21  1  0
 11 22  1  0
 14 22  1  0
 19 22  1  0
 17 23  1  0
 21 24  1  1
 25 26  1  0
 25 27  1  0
 26 28  1  0
 25 29  1  1
 26 30  1  1
 27 31  2  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
M  END
> <Source_Id>
D00837

> <Synonyms>
Butorphanol tartrate (JAN/USP)
 Stadol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butorphanol tartrate (JAN/USP)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.Oc1ccc2C[C@@H]3N(CC4CCC4)CC[C@@]5(CCCC[C@@]35O)c2c1

> <MMDid>
30855

> <Molecular_Formula>
C25H35NO8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.236269

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  6 11  1  0
  9 11  1  0
 12  5  1  1
  9 12  1  0
  7 13  1  0
 10 13  2  0
 10 14  1  0
 11 14  2  0
 12 15  1  0
 16  1  1  1
  8 16  1  0
 14 16  1  0
 15 16  1  0
 15 17  1  1
 13 18  1  0
M  END
> <Source_Id>
D00838

> <Synonyms>
Dezocine (USAN)
 Dalgan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dezocine (USAN)

> <Canonical_Smiles>
C[C@@]12CCCCC[C@H](Cc3ccc(O)cc13)[C@@H]2N

> <MMDid>
30856

> <Molecular_Formula>
C16H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.177964

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  1  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  4 12  1  0
  5 13  1  0
  9 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 17  6  1  1
 10 17  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 11 18  1  0
 12 19  1  0
 13 20  2  0
 15 21  1  0
 16 21  1  1
M  END
> <Source_Id>
D00839

> <Synonyms>
Hydromorphone hydrochloride (USP)
 Dilaudid (TN)
 Palladone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydromorphone hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN1CC[C@@]23[C@@H]4CCC(=O)[C@H]2Oc5c(O)ccc(C[C@H]14)c35

> <MMDid>
30857

> <Molecular_Formula>
C17H20ClNO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.11317171

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 18  2  1  1
 17 18  1  0
  3 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 21  1  0
 22  6  1  1
 17 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  4 24  1  0
  5 24  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D00840

> <Synonyms>
Levomethadyl acetate hydrochloride (USAN)
 Orlaam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levomethadyl acetate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC[C@@H](OC(=O)C)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
30858

> <Molecular_Formula>
C23H32ClNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.21215671

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  8  9  1  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
 14  4  1  1
 11 15  1  0
 12 15  2  0
 16 10  1  1
 14 16  1  0
 17  7  1  1
  8 17  1  0
 14 17  1  0
 15 17  1  0
  1 18  1  0
  9 18  1  0
 16 18  1  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 20 24  1  1
 21 25  1  1
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
M  END
> <Source_Id>
D00841

> <Synonyms>
Levorphanol tartrate (USP)
 Levorphanol tartrate dihydrate
 Levo-dromoran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levorphanol tartrate (USP)

> <Canonical_Smiles>
O.O.CN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc4ccc(O)cc34.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
30859

> <Molecular_Formula>
C21H33NO9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.215534

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  4 12  1  0
  5 13  1  0
  9 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 17  6  1  1
 10 17  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 16 21  1  1
 23 25  2  0
 24 26  2  0
 27 28  1  0
 23 30  1  0
 29 30  1  0
 31 24  1  1
 32 29  1  1
 31 32  1  0
 25 33  1  0
 26 34  1  0
 30 35  2  0
 33 36  2  0
 35 36  1  0
 34 37  1  0
 38 27  1  1
 31 38  1  0
 35 38  1  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 32 39  1  0
 33 40  1  0
 34 41  1  0
 36 42  1  0
 37 42  1  1
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D00842

> <Synonyms>
Morphine sulfate hydrate (JAN)
 Morphine sulfate (USP)
 Morphine sulfate pentahydrate
 Astramor PH (TN)
 Avinza (TN)
 Depodur (TN)
 Kadian (TN)
 MS contin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Morphine sulfate hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@H]2C=CC4O)c35.CN6CC[C@]78[C@@H]9Oc%10c(O)ccc(C[C@H]6[C@H]7C=CC9O)c8%10.OS(=O)(=O)O

> <MMDid>
30860

> <Molecular_Formula>
C34H50N2O15S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.293194

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  2 12  1  0
  3 12  1  0
 11 12  1  0
  4 13  1  0
 10 13  1  0
  5 14  1  0
  6 15  1  0
 16 10  1  1
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
  9 22  1  0
 11 22  1  0
 16 22  1  0
 14 23  1  0
 15 24  1  1
 21 25  1  1
 18 26  1  0
 19 26  1  1
M  END
> <Source_Id>
D00843

> <Synonyms>
Nalbuphine hydrochloride (USAN)
 Nubain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nalbuphine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5O[C@H]1[C@]2(CCN3CC6CCC6)c45

> <MMDid>
30861

> <Molecular_Formula>
C21H28ClNO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.17068671

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
 12  8  1  1
  9 13  2  0
 10 14  2  0
 13 14  1  0
 11 15  1  0
 16  6  1  1
 13 16  1  0
 15 16  1  0
  5 17  1  0
 12 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 12 18  1  0
 10 19  1  0
 11 20  2  0
 17 21  1  1
 14 22  1  0
 15 22  1  1
M  END
> <Source_Id>
D00844

> <Synonyms>
Oxymorphone hydrochloride (USP)
 Numorphan (TN)
 Opana (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxymorphone hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CCC4=O)c35

> <MMDid>
30862

> <Molecular_Formula>
C17H20ClNO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.10808671

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 17  2  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
  3 21  1  0
 12 22  1  0
 13 22  1  0
 18 22  1  0
 14 23  1  0
 15 23  1  0
 16 23  1  0
 19 24  1  0
 21 24  1  0
 22 24  1  0
 21 25  2  0
  2 26  1  0
 18 26  1  0
 17 27  1  0
 20 27  1  0
 28 30  1  0
 29 31  1  0
 28 33  1  0
 29 33  1  0
 32 33  1  0
 30 34  2  0
 30 35  1  0
 31 36  2  0
 31 37  1  0
 32 38  2  0
 32 39  1  0
 33 40  1  0
M  END
> <Source_Id>
D00845

> <Synonyms>
Sufentanil citrate (USP)
 Sufenta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sufentanil citrate (USP)

> <Canonical_Smiles>
CCC(=O)N(c1ccccc1)C2(COC)CCN(CCc3cccs3)CC2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
30863

> <Molecular_Formula>
C28H38N2O9S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.229804

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  2  0
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 24 26  1  0
 25 27  2  0
 23 28  1  0
 24 29  2  0
 25 29  1  0
 26 30  2  0
 27 30  1  0
 28 31  2  0
 29 31  1  0
 28 32  1  0
 30 33  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 34 38  1  1
 35 39  1  1
 36 40  2  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
M  END
> <Source_Id>
D00846

> <Synonyms>
Hydrocodone bitartrate - acetaminophen
 Vicodin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocodone bitartrate - acetaminophen

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CCC(=O)[C@H]5Oc1c2[C@]45CCN3C.CC(=Nc6ccc(O)cc6)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
30864

> <Molecular_Formula>
C30H36N2O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.231913

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
M  END
> <Source_Id>
D00847

> <Synonyms>
Oxycodone hydrochloride (USP)
 Oxycontin (TN)
 Roxicodone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxycodone hydrochloride (USP)

> <Canonical_Smiles>
Cl.COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
30865

> <Molecular_Formula>
C18H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.12373671

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  9 10  1  0
  6 13  1  0
 11 13  1  0
  7 14  1  0
 12 14  2  0
 15  5  1  1
 12 16  1  0
 13 16  2  0
 17 11  1  1
 15 17  1  0
 18  8  1  1
  9 18  1  0
 15 18  1  0
 16 18  1  0
  1 19  1  0
 10 19  1  0
 17 19  1  0
  2 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D00848

> <Synonyms>
Dextromethorphan hydrobromide (JP15/USP)
 Dextromethorphan hydrobromide monohydrate
 Benylin DM (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextromethorphan hydrobromide (JP15/USP)

> <Canonical_Smiles>
O.Br.COc1ccc2C[C@@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1

> <MMDid>
30866

> <Molecular_Formula>
C18H28BrNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.1303416

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1  7  2  0
  5  8  1  0
  7  8  1  0
  6  9  2  0
 10  7  1  1
  8 11  2  0
  9 11  1  0
 10 12  1  0
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D00849

> <Synonyms>
Methacycline hydrochloride (JAN/USP)
 MTC
 Rondomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methacycline hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]1[C@H]2[C@H](O)[C@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
30867

> <Molecular_Formula>
C22H23ClN2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.11429571

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  9  7  1  1
  8  9  1  0
  7 10  1  0
 11  8  1  1
  5 12  1  0
 10 12  2  0
  6 13  1  0
  9 14  1  0
 10 15  1  0
 13 15  2  0
 11 17  1  0
 14 18  1  0
 15 18  1  0
 16 19  2  0
 17 19  1  0
 14 20  2  0
 16 21  1  0
 16 22  1  0
 11 23  1  0
 20 23  1  0
 21 23  1  0
 22 24  2  0
  1 25  1  0
  2 25  1  0
 12 25  1  0
  3 26  1  0
  4 26  1  0
 17 26  1  1
 13 27  1  0
 18 28  2  0
 19 29  1  0
 20 30  1  0
 21 31  2  0
 22 32  1  0
 23 33  1  1
M  END
> <Source_Id>
D00850

> <Synonyms>
Minocycline hydrochloride (JP15/USP)
 MINO
 Arestin (TN)
 Dynacin (TN)
 Minocin (TN)
 Solodyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minocycline hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]1[C@H]2C[C@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)N(C)C

> <MMDid>
30868

> <Molecular_Formula>
C23H28ClN3O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.16157971

$$$$

  SciTegic01210910592D

 72 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1 15  1  0
  2 16  1  0
 20  3  1  1
 18 20  1  0
 21  4  1  1
 17 21  1  0
 22  5  1  1
 23  6  1  1
 24  7  1  1
 25  8  1  1
 17 26  1  0
 27 15  1  1
 16 28  1  0
 19 29  1  0
 20 30  1  0
 22 30  1  0
 23 31  1  0
 24 31  1  0
 26 32  1  0
 22 33  1  0
 25 34  1  0
 23 35  1  0
 24 36  1  0
 32 37  1  0
 38  9  1  1
 18 38  1  0
 35 38  1  0
 39 10  1  1
 19 39  1  0
 34 39  1  0
 40 11  1  1
 27 40  1  0
 33 40  1  0
 12 41  1  0
 13 41  1  0
 26 41  1  1
 28 42  2  0
 30 43  2  0
 33 44  1  1
 34 45  1  1
 36 46  2  0
 38 47  1  0
 40 48  1  0
 14 49  1  0
 39 49  1  0
 21 50  1  0
 37 50  1  0
 25 51  1  0
 29 51  1  0
 27 52  1  0
 36 52  1  0
 28 53  1  0
 32 53  1  1
 29 54  1  1
 31 54  1  1
 35 55  1  1
 37 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 71  1  0
 68 72  1  0
 69 72  2  0
 70 72  2  0
 71 72  1  0
M  END
> <Source_Id>
D00851

> <Synonyms>
Erythromycin estorate (JAN)
 Erythromycin estolate (USP)
 Ilosone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin estorate (JAN)

> <Canonical_Smiles>
CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@
]1(C)O

> <MMDid>
30869

> <Molecular_Formula>
C52H97NO18S

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.64264

$$$$

  SciTegic01210910592D

 73 80  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 10 15  2  0
 16 18  1  0
 17 19  2  0
 10 22  1  0
 11 23  1  0
 20 24  1  0
 21 25  1  0
 31  2  1  1
 16 32  2  0
 17 32  1  0
 26 32  1  0
 20 33  1  0
 21 33  1  0
 12 34  2  0
 13 34  1  0
 28 35  1  0
 30 35  1  0
 18 36  2  0
 19 36  1  0
 37  6  1  1
 38 14  1  1
 27 39  1  0
 40 26  1  1
 15 41  1  0
 27 42  1  0
 35 42  1  0
 29 43  1  0
 33 43  1  0
 31 44  1  0
 45 34  1  1
 41 46  2  0
 39 47  1  0
 44 48  1  0
 46 49  1  0
 37 50  1  0
 38 51  1  0
 40 52  1  0
 45 53  1  0
 22 54  2  0
 46 54  1  0
 37 55  1  0
 48 55  2  0
 44 56  1  1
 49 56  2  0
 45 57  1  0
 47 57  2  0
  3 58  1  0
  4 58  1  0
 36 58  1  0
  5 59  1  0
 40 59  1  0
 51 59  1  0
 24 60  1  0
 25 60  1  0
 29 60  1  0
 23 61  1  0
 38 61  1  0
 50 61  1  0
 28 62  1  0
 39 62  1  0
 52 62  1  0
 41 63  1  0
 42 64  2  0
 47 65  1  0
 48 66  1  0
 49 67  1  0
 50 68  2  0
 51 69  2  0
 52 70  2  0
 53 71  2  0
 31 72  1  0
 53 72  1  0
 30 73  1  0
 43 73  1  1
M  END
> <Source_Id>
D00852

> <Synonyms>
Quinupristin (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinupristin (JAN/USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1N=C(O)[C@H](N=C(O)c2ncccc2O)[C@H](C)OC(=O)[C@H](N=C(O)C3CC(=O)C(CS[C@H]4CN5CCC4CC5)CN3C(=O)[C@@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8

> <MMDid>
30870

> <Molecular_Formula>
C53H67N9O10S

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.473162

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
 11 12  2  0
  9 14  1  0
 13 15  1  0
 16 17  1  0
  3 22  1  0
  4 22  1  0
  5 23  1  0
 10 23  1  0
 18 23  2  0
 24  6  1  1
 11 24  1  0
 18 25  1  0
 19 25  1  0
 19 26  1  0
 20 26  1  0
 21 27  2  0
 13 28  1  0
 12 29  1  0
 20 30  1  0
 28 31  1  0
 32 22  1  1
 24 32  1  0
 27 33  1  0
 31 34  1  0
 14 35  1  0
 29 35  2  0
 27 36  1  0
 30 36  2  0
  7 37  1  0
  8 37  1  0
 16 37  1  0
 15 38  1  0
 31 38  1  0
 33 38  1  0
 25 39  1  1
 26 40  2  0
 29 41  1  0
 33 42  2  0
 34 43  2  0
 21 46  1  0
 30 46  1  0
 32 47  1  0
 34 47  1  0
 17 48  1  0
 28 48  1  1
 44 48  2  0
 45 48  2  0
M  END
> <Source_Id>
D00853

> <Synonyms>
Dalfopristin (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dalfopristin (JAN/USAN/INN)

> <Canonical_Smiles>
CCN(CC)CCS(=O)(=O)[C@H]1CCN2C1C(=O)O[C@@H](C(C)C)[C@@H](C)\C=C\C(=NC\C=C\C(=C\[C@H](O)CC(=O)Cc3occ(n3)C2=O)\C)O

> <MMDid>
30871

> <Molecular_Formula>
C34H50N4O9S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.329852

$$$$

  SciTegic01210910592D

121130  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
  8 12  1  0
  9 13  2  0
 11 14  1  0
 10 15  2  0
 16 18  1  0
 17 19  2  0
 10 22  1  0
 11 23  1  0
 20 24  1  0
 21 25  1  0
 31  2  1  1
 16 32  2  0
 17 32  1  0
 26 32  1  0
 20 33  1  0
 21 33  1  0
 12 34  2  0
 13 34  1  0
 28 35  1  0
 30 35  1  0
 18 36  2  0
 19 36  1  0
 37  6  1  1
 38 14  1  1
 27 39  1  0
 40 26  1  1
 15 41  1  0
 27 42  1  0
 35 42  1  0
 29 43  1  0
 33 43  1  0
 31 44  1  0
 45 34  1  1
 41 46  2  0
 39 47  1  0
 44 48  1  0
 46 49  1  0
 37 50  1  0
 38 51  1  0
 40 52  1  0
 45 53  1  0
 22 54  2  0
 46 54  1  0
 37 55  1  0
 48 55  2  0
 44 56  1  1
 49 56  2  0
 45 57  1  0
 47 57  2  0
  3 58  1  0
  4 58  1  0
 36 58  1  0
  5 59  1  0
 40 59  1  0
 51 59  1  0
 24 60  1  0
 25 60  1  0
 29 60  1  0
 23 61  1  0
 38 61  1  0
 50 61  1  0
 28 62  1  0
 39 62  1  0
 52 62  1  0
 41 63  1  0
 42 64  2  0
 47 65  1  0
 48 66  1  0
 49 67  1  0
 50 68  2  0
 51 69  2  0
 52 70  2  0
 53 71  2  0
 31 72  1  0
 53 72  1  0
 30 73  1  0
 43 73  1  1
 74 80  1  0
 75 81  1  0
 82 83  2  0
 84 85  2  0
 82 87  1  0
 86 88  1  0
 89 90  1  0
 76 95  1  0
 77 95  1  0
 78 96  1  0
 83 96  1  0
 91 96  2  0
 97 79  1  1
 84 97  1  0
 91 98  1  0
 92 98  1  0
 92 99  1  0
 93 99  1  0
 94100  2  0
 86101  1  0
 85102  1  0
 93103  1  0
101104  1  0
105 95  1  1
 97105  1  0
100106  1  0
104107  1  0
 87108  1  0
102108  2  0
100109  1  0
103109  2  0
 80110  1  0
 81110  1  0
 89110  1  0
 88111  1  0
104111  1  0
106111  1  0
 98112  1  1
 99113  2  0
102114  1  0
106115  2  0
107116  2  0
 94119  1  0
103119  1  0
105120  1  0
107120  1  0
 90121  1  0
101121  1  1
117121  2  0
118121  2  0
M  END
> <Source_Id>
D00854

> <Synonyms>
Quinupristin - dalfopristin mixt
 Synercid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinupristin - dalfopristin mixt

> <Canonical_Smiles>
CC[C@@H]1N=C(O)[C@H](N=C(O)c2ncccc2O)[C@H](C)OC(=O)[C@H](N=C(O)C3CC(=O)C(CS[C@H]4CN5CCC4CC5)CN3C(=O)[C@@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8.CCN(CC)CCS(=O)(=O)[C@H]9CCN%10C9C(=O)O[C@@
H](C(C)C)[C@@H](C)\C=C\C(=NC\C=C\C(=C\[C@H](O)CC(=O)Cc%11occ(n%11)C%10=O)\C)O

> <MMDid>
30872

> <Molecular_Formula>
C87H117N13O19S2

> <H_Count>
117

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
13

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1711.803014

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  9 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 17 21  1  0
 18 21  1  0
 15 22  1  0
 17 22  1  0
 19 22  1  0
 16 23  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D00855

> <Synonyms>
Methenamine hippurate (JAN/USP)
 Hiprex (TN)
 Urex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methenamine hippurate (JAN/USP)

> <Canonical_Smiles>
OC(=O)CN=C(O)c1ccccc1.C2N3CN4CN(CN2C4)C3

> <MMDid>
30873

> <Molecular_Formula>
C15H21N5O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.16444

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
 12 18  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 15 19  1  0
 16 19  1  0
 13 20  1  0
 15 20  1  0
 17 20  1  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D00856

> <Synonyms>
Hexamine mandelate (JAN)
 Methenamine mandelate (USP)
 Mandelamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexamine mandelate (JAN)

> <Canonical_Smiles>
OC(C(=O)O)c1ccccc1.C2N3CN4CN(CN2C4)C3

> <MMDid>
30874

> <Molecular_Formula>
C14H20N4O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.153541

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 15 23  1  0
 16 24  1  0
 19 25  2  0
 20 26  2  0
 21 27  2  0
 22 28  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 20 30  1  0
 17 31  1  0
 21 31  1  0
 18 32  1  0
 22 32  1  0
 19 33  1  0
 21 33  1  0
 20 34  1  0
 22 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 41  1  0
 36 42  1  1
 37 43  1  1
 38 44  1  1
 39 45  1  1
 40 46  2  0
 40 47  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 48 54  1  0
 49 55  1  1
 50 56  1  1
 51 57  1  1
 52 58  1  1
 53 59  2  0
 53 60  1  0
M  END
> <Source_Id>
D00858

> <Synonyms>
Chlorhexidine gluconate (JP15/USP)
 Hibiclens (TN)
 Peridex (TN)
 Periogard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorhexidine gluconate (JP15/USP)

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <MMDid>
30875

> <Molecular_Formula>
C34H54Cl2N10O14

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.31980542

$$$$

  SciTegic01210910592D

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  3
    0.0000    0.0000    0.0000 K   0  5
  1  3  1  0
  2  3  1  0
M  CHG  2   3   1   4  -1
M  END
> <Source_Id>
D00860

> <Synonyms>
Iodine-potassium iodide
 Lugol's solution (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodine-potassium iodide

> <Canonical_Smiles>
[KH2-].I[I+]I

> <MMDid>
30876

> <Molecular_Formula>
H2I3K

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.6927609

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  4 10  2  0
  9 10  1  0
  5 11  1  0
  6 12  1  0
  5 13  2  0
  6 14  2  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
  7 17  1  0
 11 17  2  0
  8 18  2  0
 12 18  1  0
  9 19  1  0
 11 19  1  0
 12 19  2  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 20 25  2  0
 20 26  1  0
 17 27  1  0
 18 27  1  0
M  CHG  6  24  -1  26  -1  28   1  29   1  30   1  31  -1
M  RAD  1  23   1
M  END
> <Source_Id>
D00861

> <Synonyms>
Mercurochrome (JP15)
 Merbromin (INN)
 Mercurochrome (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mercurochrome (JP15)

> <Canonical_Smiles>
[OH-].[Na+].[Na+].[Hg+].[O-]C(=O)c1ccccc1C2=C3C=C(Br)C(=C=C3Oc4cc([O])c(Br)cc24)[O-]

> <MMDid>
30877

> <Molecular_Formula>
C20H8Br2HgNa2O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.8141202

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  3  4  1  0
  2  5  2  0
  6  7  2  0
  3  8  2  0
  6  9  1  0
  8  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  2  0
 10 13  2  0
  4 14  1  0
  5 14  1  0
M  END
> <Source_Id>
D00862

> <Synonyms>
Nitrofurazone (USP)
 Nitrofural (INN)
 Furacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrofurazone (USP)

> <Canonical_Smiles>
OC(=N)N\N=C\c1oc(cc1)N(=O)=O

> <MMDid>
30878

> <Molecular_Formula>
C6H6N4O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.038906

$$$$

  SciTegic01210910592D

 14 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 11 12  1  0
M  CHG  4   9  -1  10  -1  13   1  14   1
M  RAD  1  11   1
M  END
> <Source_Id>
D00864

> <Synonyms>
Thimerosal (JAN/USP)
 Thiomersal (INN)
 Merthiolate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thimerosal (JAN/USP)

> <Canonical_Smiles>
[Na+].[Hg+].C[CH].[O-]C(=O)c1ccccc1[S-]

> <MMDid>
30879

> <Molecular_Formula>
C9H8HgNaO2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.980086

$$$$

  SciTegic01210910592D

 50 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  3  7  1  0
  1  8  1  0
  9  4  1  1
 10  5  1  1
 10 12  1  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
  6 18  1  0
 17 18  1  0
  7 19  1  0
 17 19  1  0
  8 20  1  0
 14 21  1  0
 16 22  1  0
  2 23  1  0
  4 24  1  0
  6 25  1  1
 11 26  1  1
  7 27  1  1
 20 27  2  0
  5 28  1  0
  8 29  1  1
 12 30  1  1
 13 31  1  1
 14 32  1  1
 15 33  1  1
 16 34  1  1
 17 35  1  1
 20 36  1  0
  9 37  1  0
 22 37  1  0
 10 38  1  0
 21 38  1  0
 18 39  1  1
 22 39  1  1
 19 40  1  1
 21 40  1  1
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
 46 50  1  0
 47 50  1  0
 48 50  2  0
 49 50  2  0
M  END
> <Source_Id>
D00865

> <Synonyms>
Amikacin sulfate (JP15/USP)
 Amikin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amikacin sulfate (JP15/USP)

> <Canonical_Smiles>
NCC[C@@H](O)C(=N[C@H]1C[C@@H](N)[C@H](O[C@@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
30880

> <Molecular_Formula>
C22H47N5O21S2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.220502

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  1  5  1  0
  6  2  1  1
  7  3  1  1
  7  9  1  0
  8  9  1  0
  6 10  1  0
  8 11  1  0
 10 12  1  0
 12 13  1  0
  4 15  1  0
 14 15  1  0
  5 16  1  0
 14 16  1  0
 11 17  1  0
 13 18  1  0
  2 19  1  0
  4 20  1  1
  5 21  1  1
  8 22  1  1
  3 23  1  0
  9 24  1  1
 10 25  1  1
 11 26  1  1
 12 27  1  1
 13 28  1  1
 14 29  1  1
  6 30  1  0
 18 30  1  0
  7 31  1  0
 17 31  1  0
 15 32  1  1
 17 32  1  1
 16 33  1  1
 18 33  1  1
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D00866
D03262

> <Synonyms>
Kanamycin monosulfate (JP15)
 Kanamycin sulfate (USP)
 Kantrex (TN)
Kanamycin sulfate (JP15)
 KM
 Kanamycin sulfate (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Kanamycin monosulfate (JP15)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.OS(=O)(=O)O

> <MMDid>
30881

> <Molecular_Formula>
C18H38N4O15S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.205442

$$$$

  SciTegic01210910592D

 91 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  1  0
  5 10  2  0
  8 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 12 16  1  0
 14 16  1  0
 13 17  1  0
 14 17  1  0
 15 18  1  0
 11 19  1  0
 15 20  1  0
 21  2  1  1
  9 21  1  0
 18 21  1  0
  8 22  1  0
 11 23  1  1
 12 24  1  1
  3 25  1  0
 18 25  1  1
  4 26  1  0
 13 26  1  1
 14 27  1  1
 15 28  1  1
 21 29  1  0
  9 30  1  0
 20 30  1  0
 10 31  1  0
 19 31  1  0
 16 32  1  1
 19 32  1  1
 17 33  1  1
 20 33  1  1
 34 37  1  0
 38 39  1  0
 38 43  2  0
 41 43  1  0
 39 44  1  0
 40 45  1  0
 40 46  1  0
 45 49  1  0
 47 49  1  0
 46 50  1  0
 47 50  1  0
 48 51  1  0
 44 52  1  0
 48 53  1  0
 54 35  1  1
 42 54  1  0
 51 54  1  0
 41 55  1  0
 44 56  1  1
 45 57  1  1
 36 58  1  0
 51 58  1  1
 37 59  1  0
 46 59  1  1
 47 60  1  1
 48 61  1  1
 54 62  1  0
 42 63  1  0
 53 63  1  0
 43 64  1  0
 52 64  1  0
 49 65  1  1
 52 65  1  1
 50 66  1  1
 53 66  1  1
 67 71  1  0
 68 71  1  0
 69 71  2  0
 70 71  2  0
 72 76  1  0
 73 76  1  0
 74 76  2  0
 75 76  2  0
 77 81  1  0
 78 81  1  0
 79 81  2  0
 80 81  2  0
 82 86  1  0
 83 86  1  0
 84 86  2  0
 85 86  2  0
 87 91  1  0
 88 91  1  0
 89 91  2  0
 90 91  2  0
M  END
> <Source_Id>
D00867

> <Synonyms>
Netilmicin sulfate (JP15/USP)
 Netromycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Netilmicin sulfate (JP15/USP)

> <Canonical_Smiles>
CCN[C@H]1C[C@@H](N)[C@H](O[C@@H]2OC(=CC[C@@H]2N)CN)[C@@H](O)[C@@H]1O[C@@H]3OC[C@](C)(O)[C@@H](NC)[C@@H]3O.CCN[C@H]4C[C@@H](N)[C@H](O[C@@H]5OC(=CC[C@@H]5N)CN)[C@@H](O)[C@@H]4O[C@@H]6OC[C@](C)(O)[C@@H](
NC)[C@@H]6O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
30882

> <Molecular_Formula>
C42H92N10O34S5

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
10

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1440.438105

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  1  6  1  0
  7  2  1  1
  8  3  1  1
  9  4  1  1
  5 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
  6 18  1  0
  9 19  1  0
 17 19  1  0
 12 20  1  0
 18 20  1  0
 10 21  1  0
 11 22  1  0
 17 23  1  0
  2 24  1  0
  5 25  1  1
  6 26  1  1
 10 27  1  1
 11 28  1  1
  3 29  1  0
  4 30  1  0
 12 31  1  1
 13 32  1  1
 14 33  1  1
 15 34  1  1
 16 35  1  1
 17 36  1  1
  7 37  1  0
 21 37  1  0
  8 38  1  0
 22 38  1  0
  9 39  1  0
 23 39  1  0
 18 40  1  1
 22 40  1  1
 19 41  1  1
 21 41  1  1
 20 42  1  1
 23 42  1  1
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D00868

> <Synonyms>
Paromomycin sulfate (JAN/USP)
 Humatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paromomycin sulfate (JAN/USP)

> <Canonical_Smiles>
NC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4N)O[C@H]2CO)[C@@H](N)[C@H](O)[C@H]1O.OS(=O)(=O)O

> <MMDid>
30883

> <Molecular_Formula>
C23H47N5O18S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.263686

$$$$

  SciTegic01210910592D

 30 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
  6 14  1  0
 13 14  1  0
  2 15  1  0
  7 15  1  1
  3 16  1  0
  8 16  1  1
  6 17  2  0
  9 18  1  1
 10 19  1  1
 14 20  1  1
  5 21  1  0
 13 21  1  1
 12 22  1  1
 13 22  1  0
 11 23  1  1
 14 23  1  0
M  END
> <Source_Id>
D00869

> <Synonyms>
Spectinomycin hydrochloride (JP15/USP)
 Spectinomycin hydrochloride hydrate
 Trobicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spectinomycin hydrochloride (JP15/USP)

> <Canonical_Smiles>
O.O.O.O.O.Cl.Cl.CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H]2O[C@]3(O)[C@H](O[C@@H](C)CC3=O)O[C@H]2[C@@H]1O

> <MMDid>
30884

> <Molecular_Formula>
C14H36Cl2N2O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.16453342

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  7  9  1  0
  6 10  2  0
  6 11  1  0
  8 14  1  0
 10 14  1  0
 12 14  2  0
 13 14  2  0
M  CHG  2  11  -1  15   1
M  END
> <Source_Id>
D00871

> <Synonyms>
Sulfacetamide sodium (USP)
 Bleph (TN)
 Cetamide (TN)
 Klaron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfacetamide sodium (USP)

> <Canonical_Smiles>
O.[Na+].CC(=NS(=O)(=O)c1ccc(N)cc1)[O-]

> <MMDid>
30885

> <Molecular_Formula>
C8H11N2NaO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.033724

$$$$

  SciTegic01210910592D

 14 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  2   9  -1  12   1
M  END
> <Source_Id>
D00875

> <Synonyms>
Aminosalicylate sodium (USP)
 Parasal sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminosalicylate sodium (USP)

> <Canonical_Smiles>
O.O.[Na+].Nc1ccc(C(=O)O)c([O-])c1

> <MMDid>
30886

> <Molecular_Formula>
C7H10NNaO5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.045669

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1  7  1  0
  5  7  1  0
M  END
> <Source_Id>
D00877

> <Synonyms>
Cycloserine (JP15/USP/INN)
 Seromycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cycloserine (JP15/USP/INN)

> <Canonical_Smiles>
N[C@H]1CON=C1O

> <MMDid>
30887

> <Molecular_Formula>
C3H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.042928

$$$$

  SciTegic01210910592D

 16 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  9  3  1  1
  7  9  1  0
 10  4  1  1
  8 10  1  0
  5 11  1  0
  9 11  1  0
  6 12  1  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
M  END
> <Source_Id>
D00878

> <Synonyms>
Ethambutol hydrochloride (JP15/USP)
 Myambutol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethambutol hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.Cl.CC[C@H](CO)NCCN[C@H](CC)CO

> <MMDid>
30888

> <Molecular_Formula>
C10H26Cl2N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.13713342

$$$$

  SciTegic01210910592D

 63 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 11 16  1  0
 18 20  1  0
 19 21  1  0
 17 22  2  0
 24  1  1  1
 13 24  1  0
  2 25  1  0
 14 25  2  0
 26  3  1  1
 27  4  1  1
 28  5  1  1
  6 29  1  0
  7 30  1  0
 15 31  1  0
 16 31  1  0
 23 32  1  0
 17 33  1  0
 26 33  1  0
 34 35  2  0
 34 36  1  0
 32 37  1  0
 24 38  1  0
 27 38  1  0
 27 39  1  0
 28 39  1  0
 29 40  2  0
 35 40  1  0
 32 41  2  0
 34 41  1  0
 35 42  1  0
 37 42  2  0
 26 43  1  0
 28 43  1  0
 29 44  1  0
 36 44  2  0
 36 45  1  0
 25 46  1  0
 47  8  1  1
 45 47  1  0
 23 48  2  0
 37 49  1  0
 46 49  2  0
 18 50  1  0
 19 50  1  0
 31 50  1  0
 20 51  1  0
 21 51  1  0
 48 51  1  0
 30 52  2  0
 38 53  1  1
 39 54  1  1
 40 55  1  0
 41 56  1  0
 42 57  1  0
 45 58  2  0
 46 59  1  0
  9 60  1  0
 33 60  1  1
 22 61  1  0
 47 61  1  0
 30 62  1  0
 43 62  1  1
 44 63  1  0
 47 63  1  0
M  END
> <Source_Id>
D00879

> <Synonyms>
Rifapentine (USAN/INN)
 Priftin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifapentine (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)\C)c(\C=N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O

> <MMDid>
30889

> <Molecular_Formula>
C47H64N4O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.452076

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  2  0
  4 14  2  0
  5 14  1  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 12 16  1  0
  2 17  1  0
  3 18  2  0
 17 19  2  0
 18 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 10 23  1  0
 13 23  2  0
 11 24  1  0
 12 24  1  0
 13 24  1  0
 16 25  1  0
 19 25  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <Source_Id>
D00880

> <Synonyms>
Butoconazole nitrate (USP)
 Femstat (TN)
 Gynazole-1 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butoconazole nitrate (USP)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1

> <MMDid>
30890

> <Molecular_Formula>
C19H18Cl3N3O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.01344613

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  2  0
  1 13  2  0
  2 13  1  0
 11 13  1  0
  3 14  2  0
  4 14  1  0
  5 15  1  0
  9 15  2  0
  6 16  1  0
  9 17  1  0
 16 17  2  0
 10 18  1  0
 16 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
  7 22  1  0
 12 22  2  0
  8 23  1  0
 10 23  1  0
 12 23  1  0
 11 24  1  0
 18 24  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <Source_Id>
D00881

> <Synonyms>
Econazole nitrate (JAN/USP)
 Spectazole (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Econazole nitrate (JAN/USP)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

> <MMDid>
30891

> <Molecular_Formula>
C18H16Cl3N3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.02064013

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  5  6  2  0
  1 12  1  0
 10 12  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  2  0
  4 15  1  0
  7 16  1  0
 12 16  2  0
  8 17  1  0
 15 17  2  0
  9 18  1  0
 15 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 11 23  2  0
  6 24  1  0
  9 24  1  0
 11 24  1  0
 10 25  1  0
 18 25  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <Source_Id>
D00882

> <Synonyms>
Miconazole nitrate (JP15/USP)
 MCZ
 Micatin (TN)
 Monistat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miconazole nitrate (JP15/USP)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
30892

> <Molecular_Formula>
C18H15Cl4N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.98166784

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  2  0
 18  1  1  1
 10 18  1  0
 19  2  1  1
 14 20  1  0
 16 20  1  0
 11 21  1  0
 15 21  1  0
 17 22  1  0
 23 12  1  1
 24 14  1  1
 23 24  1  0
 25 15  1  1
 13 26  1  0
 22 27  1  0
 25 27  1  0
 19 29  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  1
 30 32  1  0
 16 33  1  0
 17 33  1  0
 28 34  1  1
 20 35  1  1
 22 36  1  1
 26 37  2  0
 29 38  1  1
 30 39  1  1
 31 40  2  0
 31 41  1  0
 33 42  1  1
 18 43  1  0
 26 43  1  0
 19 44  1  0
 32 44  1  0
 21 45  1  1
 32 45  1  0
 23 46  1  0
 24 46  1  0
 25 47  1  0
 33 47  1  0
M  END
> <Source_Id>
D00884

> <Synonyms>
Pimaricin (JP15)
 Natamycin (USP/INN)
 Natacyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimaricin (JP15)

> <Canonical_Smiles>
C[C@H]1C\C=C\C=C\C=C\C=C\[C@H](C[C@H]2O[C@](O)(C[C@H](O)C[C@@H]3O[C@H]3\C=C\C(=O)O1)C[C@@H](O)[C@@H]2C(=O)O)OC4O[C@@H](C)[C@H](O)[C@@H](N)[C@H]4O

> <MMDid>
30893

> <Molecular_Formula>
C33H47NO13

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.304744

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  5  6  2  0
  1 12  1  0
 10 12  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  2  0
  4 15  1  0
  7 16  1  0
 12 16  2  0
  8 17  1  0
 15 17  2  0
  9 18  1  0
 15 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 11 23  2  0
 18 24  2  0
  6 25  1  0
  9 25  1  0
 11 25  1  0
 10 26  1  0
 24 26  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
M  END
> <Source_Id>
D00885

> <Synonyms>
Oxiconazole nitrate (JAN/USAN)
 Oxistat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxiconazole nitrate (JAN/USAN)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
30894

> <Molecular_Formula>
C18H14Cl4N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.97691684

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  2  0
  1 13  2  0
  2 13  1  0
 11 13  1  0
  3 14  2  0
  4 14  1  0
  5 15  1  0
  9 15  2  0
  6 16  1  0
  9 17  1  0
 16 17  2  0
 10 18  1  0
 16 18  1  0
 14 19  1  0
 15 20  1  0
 17 21  1  0
  7 22  1  0
 12 22  2  0
  8 23  1  0
 10 23  1  0
 12 23  1  0
 11 24  1  0
 18 24  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <Source_Id>
D00886

> <Synonyms>
Sulconazole nitrate (JAN/USP)
 Exelderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulconazole nitrate (JAN/USP)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

> <MMDid>
30895

> <Molecular_Formula>
C18H16Cl3N3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.99779613

$$$$

  SciTegic01210910592D

 83 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  1 21  1  0
  2 21  1  0
  9 22  2  0
 10 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 11 25  2  0
 12 25  1  0
 17 26  1  0
 19 26  1  0
 19 27  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 29 30  1  0
 21 31  1  0
 30 31  2  0
 23 32  1  0
 29 32  2  0
 30 33  1  0
 24 34  1  0
 25 35  1  0
 33 35  2  0
 18 36  1  0
 31 36  1  0
 32 36  1  0
 26 37  1  1
 27 38  1  1
 28 39  2  0
 28 40  1  0
 33 41  1  0
 44 46  2  0
 44 47  1  0
 45 48  2  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 48 52  1  0
 49 53  2  0
 54 56  1  0
 55 57  2  0
 58 59  1  0
 42 62  1  0
 43 62  1  0
 50 63  2  0
 51 63  1  0
 54 64  2  0
 55 64  1  0
 56 65  2  0
 57 65  1  0
 52 66  2  0
 53 66  1  0
 58 67  1  0
 60 67  1  0
 60 68  1  0
 61 68  1  0
 61 69  1  0
 63 70  1  0
 70 71  1  0
 62 72  1  0
 71 72  2  0
 64 73  1  0
 70 73  2  0
 71 74  1  0
 65 75  1  0
 66 76  1  0
 74 76  2  0
 59 77  1  0
 72 77  1  0
 73 77  1  0
 67 78  1  1
 68 79  1  1
 69 80  2  0
 69 81  1  0
 74 82  1  0
M  CHG  3  40  -1  41  -1  83   2
M  END
> <Source_Id>
D00887

> <Synonyms>
Atorvastatin calcium (USAN)
 Lipitor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atorvastatin calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CC(C)c1c(C(=Nc2ccccc2)O)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@H](O)C[C@H](O)CC(=O)O.CC(C)c5c(C(=Nc6ccccc6)[O-])c(c7ccccc7)c(c8ccc(F)cc8)n5CC[C@H](O)C[C@H](O)CC(=O)[O-]

> <MMDid>
30896

> <Molecular_Formula>
C66H68CaF2N4O10

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
4

> <O_Count>
10

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1154.4529436

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
 13 20  2  0
  4 21  2  0
  5 21  1  0
  6 22  2  0
  7 22  1  0
 23 14  1  1
 15 23  1  0
  8 24  1  0
 13 25  1  0
 24 25  2  0
 26 16  1  1
 24 26  1  0
 20 27  1  0
 25 28  1  0
 17 29  1  0
 18 29  2  0
 17 30  2  0
  9 31  1  0
 10 31  1  0
 19 31  1  0
 11 32  1  0
 12 32  1  0
 21 32  1  0
 16 33  1  0
 18 33  1  0
 30 33  1  0
 14 34  1  0
 22 34  1  0
 15 35  1  0
 26 35  1  0
 23 36  1  0
 26 36  1  0
M  END
> <Source_Id>
D00888

> <Synonyms>
Terconazole (USAN/INN)
 Terazol 3 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terconazole (USAN/INN)

> <Canonical_Smiles>
CC(C)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2

> <MMDid>
30897

> <Molecular_Formula>
C26H31Cl2N5O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.18039542

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 15  1  0
  2 15  1  0
  3 16  1  0
  4 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  1  0
 12 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 22  1  0
 13 23  1  0
 17 24  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  1  0
 22 26  2  0
 18 27  1  0
 25 28  2  0
 26 28  1  0
 19 29  1  1
 20 30  1  1
 23 31  2  0
 23 32  1  0
  5 33  1  0
 14 33  1  0
M  CHG  2  32  -1  34   1
M  END
> <Source_Id>
D00889

> <Synonyms>
Cerivastatin sodium (JAN/USAN)
 Baycol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cerivastatin sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].COCc1c(nc(C(C)C)c(\C=C\[C@H](O)C[C@H](O)CC(=O)[O-])c1c2ccc(F)cc2)C(C)C

> <MMDid>
30898

> <Molecular_Formula>
C26H33FNNaO5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.2240472

$$$$

  SciTegic01210910592D

 47 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  4  2  0
  1  8  1  0
  5  8  1  0
  8  6  1  1
  2  9  1  0
  3  9  1  0
  4 10  1  0
  5 10  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 12 17  1  0
 12 18  1  0
 14 18  1  0
 13 19  2  0
 14 19  1  0
  7 20  1  0
 10 20  1  1
 13 20  1  0
  6 21  1  0
 23 24  1  0
 22 25  2  0
 22 29  1  0
 26 29  1  0
 29 27  1  1
 23 30  1  0
 24 30  1  0
 25 31  1  0
 26 31  1  0
 32 33  2  0
 32 34  1  0
 35 36  2  0
 28 37  2  0
 32 37  1  0
 30 38  1  0
 33 38  1  0
 33 39  1  0
 35 39  1  0
 34 40  2  0
 35 40  1  0
 28 41  1  0
 31 41  1  1
 34 41  1  0
 27 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D00891

> <Synonyms>
Abacavir sulfate (JAN/USAN)
 Ziagen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Abacavir sulfate (JAN/USAN)

> <Canonical_Smiles>
OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(NC4CC4)NC(=N)N=C23.OC[C@@H]5C[C@@H](C=C5)N6C=NC7=C(NC8CC8)NC(=N)N=C67.OS(=O)(=O)O

> <MMDid>
30899

> <Molecular_Formula>
C28H38N12O6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
12

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.275799

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  1 15  1  0
  2 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
  5 20  2  0
  6 21  2  0
 20 21  1  0
 12 22  1  0
 14 23  1  0
 16 24  1  0
 20 24  1  0
 22 24  2  0
 17 25  1  0
 15 26  1  0
 21 26  1  0
 22 26  1  0
 18 27  1  1
 19 28  1  1
 23 29  2  0
 23 30  1  0
M  CHG  2  30  -1  31   1
M  END
> <Source_Id>
D00892

> <Synonyms>
Fluvastatin sodium (JAN/USAN)
 Lescol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluvastatin sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(=O)[O-])c(c2ccc(F)cc2)c3ccccc13

> <MMDid>
30900

> <Molecular_Formula>
C24H25FNNaO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.1665322

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  5  6  2  0
  7  8  1  0
 13  2  1  1
  4 13  1  0
 14  3  1  1
  5 14  1  0
  6 15  1  0
  9 15  2  0
  7 16  1  0
 10 16  1  0
  9 17  1  0
 11 17  1  0
 10 18  1  0
 12 18  1  0
 19  8  1  1
 14 19  1  0
 11 20  1  0
 12 21  1  0
 22 15  1  1
 19 22  1  0
 20 22  1  0
 13 23  1  0
 16 24  1  1
 17 25  1  1
 18 26  1  1
 21 27  2  0
 21 28  1  0
 23 29  2  0
 20 30  1  1
 23 30  1  0
M  CHG  2  28  -1  31   1
M  END
> <Source_Id>
D00893

> <Synonyms>
Pravastatin sodium (JP15/USAN)
 CS-514
 Pravachol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pravastatin sodium (JP15/USAN)

> <Canonical_Smiles>
[Na+].CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]12

> <MMDid>
30901

> <Molecular_Formula>
C23H35NaO7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.22805

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 12 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 16 24  1  0
 23 24  1  0
 20 26  1  0
 23 27  1  0
 25 27  2  0
 15 28  1  0
 16 28  1  0
 24 29  1  1
 25 30  1  0
 13 33  1  0
 17 33  1  0
 21 34  1  1
 25 34  1  0
 22 35  1  0
 28 35  1  0
 31 35  2  0
 32 35  2  0
M  END
> <Source_Id>
D00894

> <Synonyms>
Amprenavir (JAN/USAN/INN)
 Agenerase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amprenavir (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)N=C(O)O[C@@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
30902

> <Molecular_Formula>
C25H35N3O6S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.224658

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  6  3  0
  1  8  1  0
  2  8  1  0
  5  8  1  0
  3  9  1  0
  7  9  2  0
  7 10  1  0
  4 11  1  0
 10 11  2  0
 13  6  1  1
 10 13  1  0
 13 14  1  0
  9 15  1  0
 14 16  1  0
 14 17  1  0
 14 18  1  0
 11 19  1  0
 12 19  2  0
 12 20  1  0
 12 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D00896

> <Synonyms>
Efavirenz (JAN/INN)
 Sustiva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efavirenz (JAN/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F

> <MMDid>
30903

> <Molecular_Formula>
C14H9ClF3NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.02739131

$$$$

  SciTegic01210910592D

 50 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 25  2  0
 11 25  1  0
 18 25  1  0
 12 26  1  0
 21 26  2  0
 22 26  1  0
 13 27  2  0
 20 27  1  0
 28 18  1  1
 19 28  1  0
 19 29  1  0
 23 29  1  0
 14 30  2  0
 27 30  1  0
 24 31  1  0
 20 32  1  0
 30 33  1  0
 32 33  1  0
 28 34  1  0
 31 35  1  1
  1 36  1  0
  2 36  1  0
  3 36  1  0
 15 37  2  0
 21 37  1  0
 33 38  1  1
 34 38  2  0
 35 39  2  0
 36 39  1  0
 16 40  1  0
 22 40  1  0
 24 40  1  0
 17 41  1  0
 23 41  1  0
 31 41  1  0
 29 42  1  1
 32 43  1  1
 34 44  1  0
 35 45  1  0
 46 50  1  0
 47 50  1  0
 48 50  2  0
 49 50  2  0
M  END
> <Source_Id>
D00897

> <Synonyms>
Indinavir sulfate (USAN)
 Crixivan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indinavir sulfate (USAN)

> <Canonical_Smiles>
CC(C)(C)N=C(O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc3ccccc3)C(=N[C@H]4[C@@H](O)Cc5ccccc45)O.OS(=O)(=O)O

> <MMDid>
30904

> <Molecular_Formula>
C36H49N5O8S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.330186

$$$$

  SciTegic01210910592D

 45 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  8 11  1  0
  9 12  1  0
  6 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  1 21  1  0
 22 11  1  1
 17 22  1  0
 23 12  1  1
 18 23  1  0
 22 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 21 25  2  0
 26 20  1  1
 17 27  1  0
 16 28  2  0
 21 28  1  0
 19 29  1  0
 26 29  1  0
 25 30  1  0
 27 31  1  1
  2 32  1  0
  3 32  1  0
  4 32  1  0
 26 33  1  0
 30 33  2  0
 31 34  2  0
 32 34  1  0
 18 35  1  0
 19 35  1  0
 27 35  1  0
 28 36  1  0
 29 37  1  1
 30 38  1  0
 31 39  1  0
 20 40  1  0
 24 40  1  0
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
M  END
> <Source_Id>
D00899

> <Synonyms>
Nelfinavir mesilate (JAN)
 Nelfinavir mesylate (USAN/INN)
 Viracept (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nelfinavir mesilate (JAN)

> <Canonical_Smiles>
Cc1c(O)cccc1C(=N[C@H](CSc2ccccc2)[C@@H](O)CN3C[C@@H]4CCCC[C@@H]4C[C@@H]3C(=NC(C)(C)C)O)O.CS(=O)(=O)O

> <MMDid>
30905

> <Molecular_Formula>
C33H49N3O7S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.301194

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4 10  1  0
  8 11  1  0
  9 11  2  0
  5 12  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 13 17  1  1
 10 18  2  0
 15 18  1  1
 10 19  1  0
 16 20  2  0
  7 21  1  0
 16 21  1  0
 12 22  1  0
 14 22  1  1
 23 27  1  0
 24 27  1  0
 25 27  1  0
 26 27  2  0
M  END
> <Source_Id>
D00900

> <Synonyms>
Oseltamivir phosphate (JAN/USAN)
 Tamiflu (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oseltamivir phosphate (JAN/USAN)

> <Canonical_Smiles>
CCOC(=O)C1=C[C@H](OC(CC)CC)[C@@H](N=C(C)O)[C@H](N)C1.OP(=O)(O)O

> <MMDid>
30906

> <Molecular_Formula>
C16H31N2O8P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.181805

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  2  7  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
 12 13  2  0
 12 14  1  0
  4 15  2  0
  8 15  1  1
  5 16  1  1
 12 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  7 23  1  0
 10 23  1  1
M  END
> <Source_Id>
D00902

> <Synonyms>
Zanamivir (USAN/INN)
 Relenza (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zanamivir (USAN/INN)

> <Canonical_Smiles>
CC(=N[C@H]1[C@H](NC(=N)N)C=C(O[C@@H]1[C@@H](O)[C@@H](O)CO)C(=O)O)O

> <MMDid>
30907

> <Molecular_Formula>
C12H20N4O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.133201

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  9 12  1  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
M  CHG  2  19  -1  20   1
M  END
> <Source_Id>
D00903

> <Synonyms>
Diclofenac potassium (USAN)
 Cataflam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diclofenac potassium (USAN)

> <Canonical_Smiles>
[K+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <MMDid>
30908

> <Molecular_Formula>
C14H10Cl2KNO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.97256632

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  9 12  1  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
M  CHG  2  19  -1  20   1
M  END
> <Source_Id>
D00904

> <Synonyms>
Diclofenac sodium (JP15/USP)
 Solaraze (TN)
 Voltaren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diclofenac sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <MMDid>
30909

> <Molecular_Formula>
C14H10Cl2NNaO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.99862942

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  5 14  1  0
  7 15  2  0
  8 15  1  1
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  1 20  1  0
 18 20  1  0
  2 21  1  0
  5 21  1  0
 19 21  2  0
  9 22  1  0
 10 22  1  0
 11 22  1  0
  7 23  1  0
 10 24  2  0
 12 25  2  0
 12 26  1  0
  3 27  1  0
 11 27  1  1
  4 28  1  0
 13 28  1  0
 13 29  1  0
 20 29  1  0
M  CHG  4  18  -1  21   1  23  -1  30   1
M  END
> <Source_Id>
D00905

> <Synonyms>
Cefazolin sodium (JP15/USP)
 Ancef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefazolin sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CN1[N-]N=C(SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])C[N+]4=NN=NC4)C3=O)C(=O)O)S1

> <MMDid>
30910

> <Molecular_Formula>
C13H14N9NaO4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.022859

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  1  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  7 24  1  0
 15 24  1  1
M  END
> <Source_Id>
D00906

> <Synonyms>
Cephalexin (USP)
 Cephalexin monohydrate
 CEX
 Keftab (TN)
 Panixine disperdose (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cephalexin (USP)

> <Canonical_Smiles>
O.CC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
30911

> <Molecular_Formula>
C16H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.104543

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  2  4  2  0
  1  8  1  0
  6  9  1  0
  7  9  1  0
  3 10  2  0
  5 10  1  0
  5 11  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 11 17  2  0
 12 17  1  1
 13 18  1  0
 14 18  1  0
 15 18  1  0
  8 19  2  0
 11 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  6 24  1  0
  8 24  1  0
  4 25  1  0
 10 25  1  0
  7 26  1  0
 15 26  1  1
M  CHG  2  20  -1  27   1
M  END
> <Source_Id>
D00907

> <Synonyms>
Cefalotin sodium (JP15)
 Cephalothin sodium (USP)
 CET
 Keflin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefalotin sodium (JP15)

> <Canonical_Smiles>
[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C([O-])Cc3cccs3)C2=O)C(=O)O

> <MMDid>
30912

> <Molecular_Formula>
C16H15N2NaO6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.026925

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  2  0
  1  9  1  0
  6 10  1  0
  7 10  1  0
  2 11  2  0
  3 11  1  0
  8 12  1  0
 10 14  2  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
  4 18  2  0
  5 18  1  0
 12 19  2  0
 13 19  1  1
 14 20  1  0
 15 20  1  0
 16 20  1  0
  9 21  2  0
 12 22  1  0
 15 23  2  0
 17 24  2  0
 17 25  1  0
  6 26  1  0
  9 26  1  0
  8 27  1  0
 11 27  1  0
  7 28  1  0
 16 28  1  1
M  CHG  2  22  -1  29   1
M  END
> <Source_Id>
D00908

> <Synonyms>
Cefapirin sodium (JP15)
 Cephapirin sodium (USP)
 CEPR
 Cefadyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefapirin sodium (JP15)

> <Canonical_Smiles>
[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C([O-])CSc3ccncc3)C2=O)C(=O)O

> <MMDid>
30913

> <Molecular_Formula>
C17H16N3NaO6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.037824

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 12 20  1  1
 15 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  1 24  1  0
 19 24  1  0
 23 24  1  0
 13 25  1  0
 16 25  1  0
 17 25  1  0
  9 26  2  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
  9 31  1  0
 14 31  1  1
  7 32  1  0
 17 32  1  1
  8 33  1  0
 19 33  1  0
M  CHG  2  27  -1  34   1
M  END
> <Source_Id>
D00909

> <Synonyms>
Cefamandole nafate (USP)
 Mandol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefamandole nafate (USP)

> <Canonical_Smiles>
[Na+].Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])[C@@H](OC=O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
30914

> <Molecular_Formula>
C19H17N6NaO6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.054871

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 12 15  1  0
 13 15  1  0
  3 16  3  0
  9 17  2  0
 15 17  1  1
 14 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 14 21  1  0
 20 21  1  0
 10 22  1  0
 12 22  1  0
 13 22  1  0
  9 23  1  0
 11 24  2  0
 11 25  1  0
 12 26  2  0
  2 27  1  0
 15 27  1  0
  4 28  1  0
  7 28  1  0
  5 29  1  0
 13 29  1  1
  6 30  1  0
 14 30  1  0
M  END
> <Source_Id>
D00910

> <Synonyms>
Cefmetazole (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefmetazole (USP/INN)

> <Canonical_Smiles>
CO[C@]1(N=C(O)CSCC#N)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
30915

> <Molecular_Formula>
C15H17N7O5S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.045331

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 12 15  1  0
 13 15  1  0
  3 16  3  0
  9 17  2  0
 15 17  1  1
 14 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 14 21  1  0
 20 21  1  0
 10 22  1  0
 12 22  1  0
 13 22  1  0
  9 23  1  0
 11 24  2  0
 11 25  1  0
 12 26  2  0
  2 27  1  0
 15 27  1  0
  4 28  1  0
  7 28  1  0
  5 29  1  0
 13 29  1  1
  6 30  1  0
 14 30  1  0
M  CHG  2  23  -1  31   1
M  END
> <Source_Id>
D00911

> <Synonyms>
Cefmetazole sodium (JP15/USP)
 CMZ
 Zefazone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefmetazole sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CO[C@]1(N=C([O-])CSCC#N)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
30916

> <Molecular_Formula>
C15H16N7NaO5S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.027276

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 18 34  1  0
  8 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  2  0
M  CHG  4  26  -1  29  -1  36   1  37   1
M  END
> <Source_Id>
D00912

> <Synonyms>
Cefonicid sodium (USP)
 Monocid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefonicid sodium (USP)

> <Canonical_Smiles>
[Na+].[Na+].O[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3CS(=O)(=O)O)[O-])c4ccccc4

> <MMDid>
30917

> <Molecular_Formula>
C18H16N6Na2O8S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.998717

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  2  4  2  0
  6  8  1  0
  7  8  1  0
  3  9  2  0
  5  9  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 10 18  2  0
 16 18  1  1
 11 19  1  0
 13 19  1  0
 14 19  1  0
 10 20  1  0
 12 21  2  0
 12 22  1  0
 13 23  2  0
 15 24  1  0
  1 25  1  0
 16 25  1  0
  6 26  1  0
 15 26  1  0
  4 27  1  0
  9 27  1  0
  7 28  1  0
 14 28  1  1
M  CHG  2  20  -1  29   1
M  END
> <Source_Id>
D00913

> <Synonyms>
Cefoxitin sodium (JAN/USP)
 CFX
 Mefoxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefoxitin sodium (JAN/USP)

> <Canonical_Smiles>
[Na+].CO[C@]1(N=C([O-])Cc2cccs2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)COC(=N)O

> <MMDid>
30918

> <Molecular_Formula>
C16H16N3NaO7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.032739

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  6  2  0
  1  9  1  0
  2 10  1  0
  7 11  1  0
  8 11  1  0
  5 12  2  0
 12 13  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 20 21  2  0
 14 22  1  1
 16 22  2  0
 13 23  2  0
 15 24  1  0
 17 24  1  0
 18 24  1  0
  9 25  2  0
 16 26  1  0
 17 27  2  0
 19 28  2  0
 20 29  1  0
  3 30  1  0
 23 30  1  0
  6 31  1  0
 12 31  1  0
  7 32  1  0
 20 32  1  0
  9 33  1  0
 10 33  1  0
 10 34  1  0
 19 34  1  0
  8 35  1  0
 18 35  1  1
M  END
> <Source_Id>
D00914

> <Synonyms>
Cefuroxime axetil (JP15/USP/INN)
 CXM-AX
 Ceftin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefuroxime axetil (JP15/USP/INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C)COC(=N)O)O)\c3occc3

> <MMDid>
30919

> <Molecular_Formula>
C20H22N4O10S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.105667

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  2  4  2  0
  5  7  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
 10 18  1  1
 12 18  2  0
  9 19  2  0
 11 20  1  0
 13 20  1  0
 14 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 16 25  1  0
  1 26  1  0
 19 26  1  0
  4 27  1  0
  8 27  1  0
  5 28  1  0
 16 28  1  0
  6 29  1  0
 14 29  1  1
M  CHG  2  21  -1  30   1
M  END
> <Source_Id>
D00915

> <Synonyms>
Cefuroxime sodium (JP15/USP)
 CXM
 Zinacef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefuroxime sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=N)O)[O-])\c3occc3

> <MMDid>
30920

> <Molecular_Formula>
C16H15N4NaO8S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.050832

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
 11 18  1  1
 12 19  1  0
 14 19  2  0
 10 20  1  0
 13 20  1  0
 15 20  1  0
 14 21  1  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
M  END
> <Source_Id>
D00916

> <Synonyms>
Loracarbef (USP)
 Loracarbef monohydrate
 LCBF
 Lorabid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loracarbef (USP)

> <Canonical_Smiles>
O.N[C@H](C(=NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)O)c3ccccc3

> <MMDid>
30921

> <Molecular_Formula>
C16H18ClN3O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.09349971

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  2  5  1  0
  3  5  1  0
  4  6  2  0
  6  7  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  2  0
  6 16  1  0
 14 16  1  0
  8 17  1  1
 10 17  2  0
  7 18  2  0
  9 19  1  0
 11 19  1  0
 12 19  1  0
 10 20  1  0
 11 21  2  0
 13 22  2  0
 13 23  1  0
 18 24  1  0
  3 25  1  0
 12 25  1  1
  4 26  1  0
 14 26  1  0
M  END
> <Source_Id>
D00917

> <Synonyms>
Cefdinir (JP15/USAN/INN)
 CFDN
 Cefzon (TN)
 Omnicef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefdinir (JP15/USAN/INN)

> <Canonical_Smiles>
O\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C=C)O)\C3=CSC(=N)N3

> <MMDid>
30922

> <Molecular_Formula>
C14H13N5O5S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.035812

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  4 12  2  0
  5 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
 12 15  1  0
 13 17  2  0
 15 18  1  0
 16 19  1  0
 20 21  1  0
 16 22  1  0
 17 23  1  0
 16 26  1  1
 18 26  2  0
 15 27  1  1
 24 27  2  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 25 31  1  0
 30 31  1  0
  3 32  1  0
  8 32  1  0
 20 32  1  0
  9 33  1  0
 21 33  1  0
 24 33  1  0
 17 34  1  0
 19 34  1  0
 22 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  2  0
 20 38  2  0
 21 39  2  0
 23 40  2  0
 23 41  1  0
 24 42  1  0
 10 43  1  0
 22 43  1  1
 11 44  1  0
 25 44  1  0
M  CHG  2  35  -1  45   1
M  END
> <Source_Id>
D00918

> <Synonyms>
Cefoperazone sodium (JP15/USP)
 CPZ
 Cefobid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefoperazone sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CCN1CCN(C(=N[C@H](C(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)c5ccc([O-])cc5)O)C(=O)C1=O

> <MMDid>
30923

> <Molecular_Formula>
C25H26N9NaO8S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.124348

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  6  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  8 18  1  0
 16 18  1  0
 10 19  1  1
 12 19  2  0
  9 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
  6 22  2  0
 12 23  1  0
 13 24  2  0
 15 25  2  0
 15 26  1  0
  2 27  1  0
 20 27  1  0
  3 28  1  0
  6 28  1  0
  4 29  1  0
 14 29  1  1
  5 30  1  0
 16 30  1  0
M  CHG  2  23  -1  31   1
M  END
> <Source_Id>
D00919

> <Synonyms>
Cefotaxime sodium (JP15/USP)
 CTX
 Claforan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotaxime sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)[O-])\C3=CSC(=N)N3

> <MMDid>
30924

> <Molecular_Formula>
C16H16N5NaO7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.038887

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  6 11  1  0
  7 11  1  0
  8 12  2  0
 12 13  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 20 22  2  0
 12 23  1  0
 20 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  2  0
 15 26  1  0
 17 26  1  0
 18 26  1  0
 16 27  1  0
 17 28  2  0
 19 29  2  0
 21 30  2  0
  4 31  1  0
  6 31  1  0
  5 32  1  0
 25 32  1  0
  9 33  1  0
 21 33  1  0
 10 34  1  0
 19 34  1  0
 10 35  1  0
 21 35  1  0
  7 36  1  0
 18 36  1  1
  8 37  1  0
 20 37  1  0
M  END
> <Source_Id>
D00920

> <Synonyms>
Cefpodoxime proxetil (JP15/USP)
 CPDX-PR
 Vantin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpodoxime proxetil (JP15/USP)

> <Canonical_Smiles>
COCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)\C(=N/OC)\C3=CSC(=N)N3)C2=O)C(=O)OC(C)OC(=O)OC(C)C

> <MMDid>
30925

> <Molecular_Formula>
C21H27N5O9S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.125022

$$$$

  SciTegic01210910592D

 42 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 11  1  0
  9 11  1  0
 10 12  2  0
 12 13  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  1 22  1  0
  2 22  1  0
 20 22  1  0
 21 23  2  0
 12 24  1  0
 21 24  1  0
 14 25  1  1
 16 25  2  0
 13 26  2  0
  6 27  2  0
  7 27  1  0
  8 27  1  0
 15 28  1  0
 17 28  1  0
 18 28  1  0
 16 29  1  0
 17 30  2  0
 19 31  2  0
 19 32  1  0
 20 33  2  0
 20 34  1  0
 22 35  1  0
 26 35  1  0
  9 36  1  0
 18 36  1  1
 10 37  1  0
 21 37  1  0
M  CHG  2  27   1  34  -1
M  END
> <Source_Id>
D00921

> <Synonyms>
Ceftazidime hydrate (JP15)
 Ceftazidime (USP)
 Ceftazidime pentahydrate
 CAZ
 Fortaz (TN)
 Tazicef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftazidime hydrate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.CC(C)(O\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)O)\C4=CSC(=N)N4)C(=O)[O-]

> <MMDid>
30926

> <Molecular_Formula>
C22H32N6O12S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.151966

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  6  2  0
  5  7  2  0
  6  7  1  0
  3  8  2  0
  2  9  1  0
  6 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 15 16  2  0
  7 17  1  0
 15 17  1  0
 10 18  1  1
 11 18  2  0
  8 19  1  0
 12 19  1  0
 13 19  1  0
  9 20  2  0
  9 21  1  0
 11 22  1  0
 12 23  2  0
 14 24  2  0
 14 25  1  0
  4 26  1  0
 13 26  1  1
  5 27  1  0
 15 27  1  0
M  END
> <Source_Id>
D00922

> <Synonyms>
Ceftibuten (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftibuten (USAN/INN)

> <Canonical_Smiles>
OC(=O)C\C=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)O)\C3=CSC(=N)N3

> <MMDid>
30927

> <Molecular_Formula>
C15H14N4O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.035478

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  4  5  2  0
  2  6  2  0
  5  7  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
  8 16  1  1
  9 16  2  0
  7 17  2  0
  6 18  1  0
 10 18  1  0
 11 18  1  0
  9 19  1  0
 10 20  2  0
 12 21  2  0
 12 22  1  0
  1 23  1  0
 17 23  1  0
  3 24  1  0
 11 24  1  1
  4 25  1  0
 13 25  1  0
M  CHG  2  19  -1  26   1
M  END
> <Source_Id>
D00923

> <Synonyms>
Ceftizoxime sodium (JP15/USP)
 CZX
 Cefizox (TN)
 Epocelin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftizoxime sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)[O-])\C3=CSC(=N)N3

> <MMDid>
30928

> <Molecular_Formula>
C13H12N5NaO5S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.017757

$$$$

  SciTegic01210910592D

 83 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
 12 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 17 19  2  0
  7 20  1  0
 17 20  1  0
  9 21  1  1
 11 21  2  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
  8 24  2  0
  1 25  1  0
 18 25  2  0
 23 25  1  0
 10 26  1  0
 14 26  1  0
 15 26  1  0
 11 27  1  0
 12 28  2  0
 13 29  1  0
 14 30  2  0
 16 31  2  0
 16 32  1  0
  2 33  1  0
 24 33  1  0
  3 34  1  0
 15 34  1  1
  5 35  1  0
 17 35  1  0
  4 36  1  0
 18 36  1  0
 39 42  1  0
 40 42  1  0
 41 43  2  0
 43 44  1  0
 42 46  2  0
 44 47  1  0
 48 49  1  0
 45 50  1  0
 45 51  1  0
 46 52  1  0
 53 55  2  0
 43 56  1  0
 53 56  1  0
 45 57  1  1
 47 57  2  0
 48 58  1  0
 54 58  1  0
 49 59  2  0
 44 60  2  0
 37 61  1  0
 54 61  2  0
 59 61  1  0
 46 62  1  0
 50 62  1  0
 51 62  1  0
 47 63  1  0
 48 64  2  0
 49 65  1  0
 50 66  2  0
 52 67  2  0
 52 68  1  0
 38 69  1  0
 60 69  1  0
 39 70  1  0
 51 70  1  1
 41 71  1  0
 53 71  1  0
 40 72  1  0
 54 72  1  0
M  CHG  8  25   1  27  -1  29  -1  32  -1  61   1  63  -1  65  -1  68  -1
M  CHG  4  73   1  74   1  75   1  76   1
M  END
> <Source_Id>
D00924

> <Synonyms>
Ceftriaxone sodium (JP15/USP)
 CTRX
 Rocephin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftriaxone sodium (JP15/USP)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC3=[N+](C)N=C([O-])C(=O)N3)[O-])\C4=CSC(=N)N4.CO\N=C(/C(=N[C@@H]5[C@@H]6SCC(=C(N6C5=O)C(=O)[O-])CSC7=[N+](C)N=
C([O-])C(=O)N7)[O-])\C8=CSC(=N)N8

> <MMDid>
30929

> <Molecular_Formula>
C36H46N16Na4O21S6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
16

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1322.093855

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
 10  9  1  1
 10 11  1  0
 10 15  1  0
 11 15  1  0
 11 16  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  END
> <Source_Id>
D00925

> <Synonyms>
Fosfomycin tromethamine (USAN)
 Monurol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfomycin tromethamine (USAN)

> <Canonical_Smiles>
C[C@H]1O[C@H]1P(=O)(O)O.NC(CO)(CO)CO

> <MMDid>
30930

> <Molecular_Formula>
C7H18NO7P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.082091

$$$$

  SciTegic01210910592D

102110  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  1 23  1  0
  2 23  1  0
 12 23  1  0
 24  3  1  1
  6 25  1  0
 13 25  2  0
  7 26  1  0
 14 26  2  0
  8 27  1  0
 15 27  2  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
 13 30  1  0
 18 31  1  0
 14 32  1  0
 15 33  1  0
 34 12  1  1
 35 20  1  1
  9 36  1  0
 30 36  2  0
 19 37  2  0
 10 38  1  0
 32 38  2  0
 11 39  1  0
 33 39  2  0
 16 40  1  0
 17 41  2  0
 42 22  1  1
 20 43  1  0
 21 44  1  0
 30 45  1  0
 31 45  2  0
 37 45  1  0
 25 46  1  0
 28 47  1  0
 31 48  1  0
 26 51  1  0
 49 51  1  0
 27 52  1  0
 50 52  1  0
 42 53  1  0
 53 54  1  0
 40 55  2  0
 41 55  1  0
 54 56  1  0
 24 57  1  0
 34 58  1  0
 35 59  1  0
 46 60  1  0
 47 61  1  0
 49 62  1  0
 50 63  1  0
 48 64  1  1
 56 65  1  0
 66  4  1  1
 21 66  1  0
 57 66  1  0
 32 67  1  0
 33 68  1  0
 43 69  2  0
 66 70  1  0
  5 71  1  0
 34 71  1  0
 35 72  1  0
 62 72  2  0
 47 73  1  1
 59 73  2  0
 46 74  1  1
 61 74  2  0
 48 75  1  0
 63 75  2  0
 49 76  1  0
 58 76  2  0
 50 77  1  1
 60 77  2  0
 22 78  1  0
 29 79  1  0
 36 80  1  0
 37 81  1  0
 43 82  1  0
 51 83  1  1
 52 84  1  1
 53 85  1  1
 54 86  1  1
 57 87  1  1
 58 88  1  0
 59 89  1  0
 60 90  1  0
 61 91  1  0
 62 92  1  0
 63 93  1  0
 64 94  2  0
 64 95  1  0
 24 96  1  0
 44 96  1  0
 38 97  1  0
 40 97  1  0
 39 98  1  0
 41 98  1  0
 42 99  1  0
 65 99  1  0
 44100  1  1
 56100  1  1
 55101  1  0
 65101  1  1
M  END
> <Source_Id>
D00926

> <Synonyms>
Vancomycin hydrochloride (JP15/USP)
 Vancoled (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vancomycin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN[C@@H](CC(C)C)C(=NC1[C@@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@H](O)[C@H]6N=C(O)[C@@H](N=C(O)[C@H]4N=C(O)[C@@H](CC(=N)O)N=C1O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](N=C6O)C(=O)O)c3O[C@H]9O[C@@H](CO)[C@H](
O)[C@@H](O)[C@@H]9O[C@@H]%10C[C@](C)(N)[C@@H](O)[C@@H](C)O%10)c(Cl)c2)O

> <MMDid>
30931

> <Molecular_Formula>
C66H76Cl3N9O24

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1483.40688413

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  3 21  1  0
  4 21  1  0
 15 21  1  0
 13 22  1  1
 14 23  1  1
 16 23  2  0
 15 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  0
 17 26  2  0
 19 27  2  0
 20 28  2  0
  5 29  1  0
 20 29  1  0
 11 30  1  0
 19 30  1  0
 11 31  1  0
 20 31  1  0
 18 32  1  1
 21 32  1  0
M  END
> <Source_Id>
D00927

> <Synonyms>
Bacampicillin hydrochloride (JP15/USP)
 Spectrobid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bacampicillin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCOC(=O)OC(C)OC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O

> <MMDid>
30932

> <Molecular_Formula>
C21H28ClN3O7S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.13365071

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
 13 14  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
  2 21  1  0
  3 21  1  0
 16 21  1  0
 15 22  1  1
 17 22  2  0
 16 23  1  0
 18 23  1  0
 19 23  1  0
 17 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
  4 28  1  0
 13 28  1  0
 19 29  1  1
 21 29  1  0
M  CHG  2  24  -1  30   1
M  END
> <Source_Id>
D00928

> <Synonyms>
Nafcillin sodium (USP)
 Nafcillin sodium monohydrate
 Unipen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafcillin sodium (USP)

> <Canonical_Smiles>
O.[Na+].CCOc1ccc2ccccc2c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)[O-]

> <MMDid>
30933

> <Molecular_Formula>
C21H23N2NaO6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.117454

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 13 20  1  1
 15 20  2  0
 12 21  2  0
 14 22  1  0
 16 22  1  0
 17 22  1  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  9 27  1  0
 21 27  1  0
 17 28  1  1
 19 28  1  0
M  CHG  2  23  -1  29   1
M  END
> <Source_Id>
D00929

> <Synonyms>
Oxacillin sodium (JAN/USP)
 Oxacillin sodium hydrate
 Bactocill (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxacillin sodium (JAN/USP)

> <Canonical_Smiles>
O.[Na+].Cc1onc(c2ccccc2)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)[O-]

> <MMDid>
30934

> <Molecular_Formula>
C19H20N3NaO6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.097053

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
  6 14  1  0
 18  1  1  1
  8 18  1  0
 19  2  1  1
  9 19  1  0
 10 20  2  0
 15 20  1  0
 16 20  1  0
  7 21  1  0
 11 21  2  0
 15 22  1  0
 17 22  1  0
 16 23  1  0
 17 23  1  0
 24 12  1  1
 18 24  1  0
 25 13  1  1
 21 25  1  0
  3 26  1  0
  4 26  1  0
 19 26  1  0
 27  5  1  1
 14 27  1  0
 24 27  1  0
 25 27  1  0
 22 28  1  1
 23 29  1  1
 26 30  1  0
M  END
> <Source_Id>
D00930

> <Synonyms>
Paricalcitol (USAN/INN)
 Zemplar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paricalcitol (USAN/INN)

> <Canonical_Smiles>
C[C@@H](\C=C\[C@@H](C)C(C)(C)O)[C@@H]1CC[C@@H]2\C(=C\C=C3C[C@H](O)C[C@@H](O)C3)\CCC[C@]12C

> <MMDid>
30935

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210910592D

  9  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  3   4  -1   8  -1   9   2
M  END
> <Source_Id>
D00931
DB00258

> <Synonyms>
Calcium acetate (USP)
 Phoslo (TN)
Calcium Acetate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Calcium acetate (USP)

> <Canonical_Smiles>
[Ca+2].CC(=O)[O-].CC(=O)[O-]

> <MMDid>
30936

> <Molecular_Formula>
C4H6CaO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.9892012

$$$$

  SciTegic01210910592D

 33 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
M  CHG  8   8  -1  10  -1  12  -1  21  -1  23  -1  25  -1  27   2  28   2
M  CHG  1  29   2
M  END
> <Source_Id>
D00933

> <Synonyms>
Calcium citrate (USP)
 Calcium citrate tetrahydrate
 Citracal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium citrate (USP)

> <Canonical_Smiles>
O.O.O.O.[Ca+2].[Ca+2].[Ca+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
30937

> <Molecular_Formula>
C12H18Ca3O18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
3

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.9370936

$$$$

  SciTegic01210910592D

 31 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  1
  4 11  1  1
  5 12  1  1
  6 13  1  0
  7 14  2  0
  7 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  1
 18 25  1  1
 19 26  1  1
 20 27  1  1
 21 28  1  0
 22 29  2  0
 22 30  1  0
M  CHG  3  15  -1  30  -1  31   2
M  END
> <Source_Id>
D00934

> <Synonyms>
Calcium gluceptate (USP)
 Calcium glucoheptonate (INN)
 Calcium gluceptate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium gluceptate (USP)

> <Canonical_Smiles>
[Ca+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)[O-]

> <MMDid>
30938

> <Molecular_Formula>
C14H26CaO16

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.0846812

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D00935

> <Synonyms>
Calcium gluconate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium gluconate (USP)

> <Canonical_Smiles>
[Ca+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
30939

> <Molecular_Formula>
C12H22CaO14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.0635512

$$$$

  SciTegic01210910592D

 14 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  CHG  3   6  -1  12  -1  13   2
M  END
> <Source_Id>
D00936

> <Synonyms>
Calcium lactate (USP)
 Prequist powder (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium lactate (USP)

> <Canonical_Smiles>
O.[Ca+2].CC(O)C(=O)[O-].CC(O)C(=O)[O-]

> <MMDid>
30940

> <Molecular_Formula>
C6H12CaO7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.0208962

$$$$

  SciTegic01210910592D

  8  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D00937

> <Synonyms>
Dibasic calcium phosphate (JP15)
 Calcium phosphate, dibasic, dihydrate
 Dibasic calcium phosphate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibasic calcium phosphate (JP15)

> <Canonical_Smiles>
O.O.[Ca+2].OP(=O)([O-])[O-]

> <MMDid>
30941

> <Molecular_Formula>
CaH5O6P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.9449682

$$$$

  SciTegic01210910592D

 18 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4 13  1  0
  7 13  1  0
  8 13  1  0
  9 13  2  0
  4 14  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
M  CHG  2   7  -1  15   1
M  END
> <Source_Id>
D00939

> <Synonyms>
Alendronate sodium hydrate (JAN)
 Alendronate sodium (USAN)
 Fosamax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alendronate sodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Na+].NCCCC(O)(P(=O)(O)O)P(=O)(O)[O-]

> <MMDid>
30942

> <Molecular_Formula>
C4H18NNaO10P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.030368

$$$$

  SciTegic01210910592D

 22  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ga  0  1
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
M  CHG  4   1   3   3  -1   7  -1  11  -1
M  END
> <Source_Id>
D00940

> <Synonyms>
Gallium nitrate (USAN)
 Ganite (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gallium nitrate (USAN)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.[Ga+3].[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O

> <MMDid>
30943

> <Molecular_Formula>
GaH18N3O18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
1

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.984123

$$$$

  SciTegic01210910592D

 20 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3 12  1  0
  6 12  1  0
  7 12  1  0
  8 12  2  0
  3 13  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
M  CHG  4   6  -1   7  -1  14   1  15   1
M  END
> <Source_Id>
D00941

> <Synonyms>
Pamidronate disodium hydrate (JAN)
 Pamidronate disodium (USAN)
 Pamidronate disodium pentahydrate
 Aredia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pamidronate disodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.[Na+].[Na+].NCCC(O)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
30944

> <Molecular_Formula>
C3H19NNa2O12P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.017793

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  2  0
  5  8  1  0
  7  9  1  0
  7 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  7 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  CHG  2  10  -1  18   1
M  END
> <Source_Id>
D00942

> <Synonyms>
Risedronate sodium (USAN)
 Actonel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Risedronate sodium (USAN)

> <Canonical_Smiles>
[Na+].OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)[O-]

> <MMDid>
30945

> <Molecular_Formula>
C7H10NNaO7P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.983023

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  3  8  1  0
  4  8  1  0
  1  9  1  0
  2  9  1  0
  4  9  1  0
M  END
> <Source_Id>
D00944

> <Synonyms>
Metformin hydrochloride (JP15/USP)
 Glucophage (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metformin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)C(=N)NC(=N)N

> <MMDid>
30946

> <Molecular_Formula>
C4H12ClN5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.07812271

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  9 10  1  0
  2 13  1  0
  3 13  1  0
 12 13  2  0
  4 14  2  0
  5 14  1  0
 11 14  1  0
  6 15  1  0
  9 15  1  0
  7 16  2  0
  8 16  1  0
 11 17  1  0
 17 18  1  0
 12 20  1  0
 15 20  2  0
 18 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  2  0
 10 24  1  0
 16 24  1  0
 17 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D00945

> <Synonyms>
Pioglitazone hydrochloride (JAN/USP)
 Actos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pioglitazone hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)N=C3O)cc2)nc1

> <MMDid>
30947

> <Molecular_Formula>
C19H21ClN2O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.09614171

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  6  1  0
  5  7  1  0
  1 11  1  0
  2 12  1  0
  8 12  2  0
 13  9  1  1
 10 13  1  0
  8 14  1  0
  3 15  1  0
 14 15  2  0
 14 17  1  0
  9 18  1  0
 11 18  2  0
  4 19  1  0
  5 19  1  0
 15 19  1  0
 10 20  1  0
 12 20  1  0
 16 20  1  0
 11 21  1  0
 16 22  2  0
  6 23  1  0
  7 23  1  0
 13 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D00947

> <Synonyms>
Linezolid (JAN/USAN/INN)
 Zyvox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Linezolid (JAN/USAN/INN)

> <Canonical_Smiles>
CC(=NC[C@@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2)O

> <MMDid>
30948

> <Molecular_Formula>
C16H20FN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.1437852

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  2  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 25 29  1  0
 27 29  1  0
 26 30  1  0
 28 30  1  0
M  END
> <Source_Id>
D00948

> <Synonyms>
Estropipate (USP)
 Ogen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estropipate (USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@H]1CCC2=O.C5CNCCN5

> <MMDid>
30949

> <Molecular_Formula>
C22H32N2O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.203194

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  2 18  1  0
  9 19  1  0
 17 19  2  0
 11 20  1  0
 17 20  1  0
 21 10  1  1
 22 12  1  1
 21 22  1  0
 23 13  1  1
 21 23  1  0
  8 24  1  0
 25  3  1  1
 14 25  1  0
 19 25  1  0
 22 25  1  0
 26  4  1  1
 15 26  1  0
 23 26  1  0
 16 27  1  0
 18 27  1  0
 26 27  1  0
 18 28  2  0
 20 29  2  0
 24 30  2  0
 24 31  1  0
 27 31  1  1
M  END
> <Source_Id>
D00949

> <Synonyms>
Hydroxyprogesterone caproate (JAN/USP/INN)
 Delalutin (TN)
 Hylutin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxyprogesterone caproate (JAN/USP/INN)

> <Canonical_Smiles>
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
30950

> <Molecular_Formula>
C27H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.29266

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  3  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
 13 15  1  0
 16  8  1  1
 14 16  1  0
 17  9  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19 10  1  1
 18 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
  4 21  1  0
 12 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D00950
D00954

> <Synonyms>
Levonorgestrel (JAN/USP/INN)
 Mirena (TN)
 Norplant (TN)
Norgestrel (JP15/USP/INN)
 Ovrette (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Levonorgestrel (JAN/USP/INN)

> <Canonical_Smiles>
CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
30951

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 14  1  1  1
 12 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
 13 17  1  0
 18 12  1  1
 19  7  1  1
 18 19  1  0
 20  8  1  1
 18 20  1  0
 13 21  2  0
 14 21  1  0
 22  4  1  1
  9 22  1  0
 19 22  1  0
 21 22  1  0
 23  5  1  1
 10 23  1  0
 20 23  1  0
 11 24  1  0
 15 24  1  0
 23 24  1  0
 15 25  2  0
 16 26  2  0
 17 27  2  0
 16 28  1  0
 24 28  1  1
M  END
> <Source_Id>
D00951

> <Synonyms>
Medroxyprogesterone acetate (JAN/USP)
 Depo-provera (TN)
 Depo-subq provera 104 (TN)
 Provera (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medroxyprogesterone acetate (JAN/USP)

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@]3(OC(=O)C)C(=O)C)[C@@]4(C)CCC(=O)C=C14

> <MMDid>
30952

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  1 14  1  0
 12 14  2  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
 13 17  1  0
 18 12  1  1
 19  7  1  1
 18 19  1  0
 20  8  1  1
 18 20  1  0
 13 21  2  0
 14 21  1  0
 22  4  1  1
  9 22  1  0
 19 22  1  0
 21 22  1  0
 23  5  1  1
 10 23  1  0
 20 23  1  0
 11 24  1  0
 15 24  1  0
 23 24  1  0
 15 25  2  0
 16 26  2  0
 17 27  2  0
 16 28  1  0
 24 28  1  1
M  END
> <Source_Id>
D00952

> <Synonyms>
Megestrol acetate (USAN)
 Megace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Megestrol acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
30953

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  2 14  1  0
  5 15  1  0
 13 15  2  0
  6 16  1  0
 13 16  1  0
 17  8  1  1
 15 17  1  0
 18  9  1  1
 17 18  1  0
 19  7  1  1
 18 19  1  0
 20 10  1  1
 19 20  1  0
 21  3  1  1
 11 21  1  0
 20 21  1  0
 22  4  1  1
 12 22  1  0
 21 22  1  0
 14 23  2  0
 16 24  2  0
 14 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D00953

> <Synonyms>
Norethisterone acetate (JAN)
 Norethindrone acetate (USP)
 Aygestin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norethisterone acetate (JAN)

> <Canonical_Smiles>
CC(=O)O[C@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C)C#C

> <MMDid>
30954

> <Molecular_Formula>
C22H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.203845

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 17 18  1  0
 11 20  1  0
 19 20  2  0
 12 21  1  0
 19 21  1  0
 22 14  1  1
 20 22  1  0
 23 17  1  1
 22 23  1  0
 24 13  1  1
 23 24  1  0
 25 15  1  1
 24 25  1  0
 16 26  1  0
 10 27  1  0
 28  2  1  1
 18 28  1  0
 25 28  1  0
 26 28  1  0
 21 29  2  0
 27 30  2  0
 26 31  1  1
 27 31  1  0
M  END
> <Source_Id>
D00955

> <Synonyms>
Nandrolone decanoate (JAN/USP)
 Deca-durabolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nandrolone decanoate (JAN/USP)

> <Canonical_Smiles>
CCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C

> <MMDid>
30955

> <Molecular_Formula>
C28H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.329045

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  7 14  1  0
 15 16  1  0
  5 18  2  0
  6 18  1  0
  7 18  1  0
  8 19  1  0
 17 19  2  0
  9 20  1  0
 17 20  1  0
 21 11  1  1
 19 21  1  0
 22 15  1  1
 21 22  1  0
 23 10  1  1
 22 23  1  0
 24 12  1  1
 23 24  1  0
 13 25  1  0
 14 26  1  0
 27  1  1  1
 16 27  1  0
 24 27  1  0
 25 27  1  0
 20 28  2  0
 26 29  2  0
 25 30  1  1
 26 30  1  0
M  END
> <Source_Id>
D00956

> <Synonyms>
Nandrolone phenylpropionate (JAN)
 Nandrolone phenpropionate (USP)
 Durabolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nandrolone phenylpropionate (JAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@H]2OC(=O)CCc5ccccc5

> <MMDid>
30956

> <Molecular_Formula>
C27H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.250795

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  8  9  1  0
 10 11  1  0
  7 12  1  0
 13 15  1  0
 14 16  1  0
  5 18  1  0
  6 18  1  0
  7 18  1  0
  8 19  1  0
 17 19  2  0
 13 20  1  0
 17 20  1  0
 21  9  1  1
 22 10  1  1
 21 22  1  0
 23 14  1  1
 21 23  1  0
 11 24  1  0
 12 25  1  0
 26  1  1  1
 15 26  1  0
 19 26  1  0
 23 26  1  0
 27  2  1  1
 16 27  1  0
 22 27  1  0
 24 27  1  0
 20 28  2  0
 25 29  2  0
 24 30  1  1
 25 30  1  0
M  END
> <Source_Id>
D00957

> <Synonyms>
Testosterone cypionate (USP)
 Depo-testosterone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone cypionate (USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2OC(=O)CCC5CCCC5

> <MMDid>
30957

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  9 18  1  0
 17 18  2  0
 13 19  1  0
 17 19  1  0
 20 10  1  1
 21 11  1  1
 20 21  1  0
 22 14  1  1
 20 22  1  0
 12 23  1  0
  8 24  1  0
 25  2  1  1
 15 25  1  0
 18 25  1  0
 22 25  1  0
 26  3  1  1
 16 26  1  0
 21 26  1  0
 23 26  1  0
 19 27  2  0
 24 28  2  0
 23 29  1  1
 24 29  1  0
M  END
> <Source_Id>
D00958

> <Synonyms>
Testosterone enanthate (JP15/USP)
 Delatestryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone enanthate (JP15/USP)

> <Canonical_Smiles>
CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30958

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  1  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 16  6  1  1
 17  7  1  1
 16 17  1  0
 18 10  1  1
 16 18  1  0
  8 19  1  0
  4 20  1  0
 21  2  1  1
 11 21  1  0
 14 21  1  0
 18 21  1  0
 22  3  1  1
 12 22  1  0
 17 22  1  0
 19 22  1  0
 15 23  2  0
 20 24  2  0
 19 25  1  1
 20 25  1  0
M  END
> <Source_Id>
D00959

> <Synonyms>
Testosterone propionate (JP15/USP)
 Testex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone propionate (JP15/USP)

> <Canonical_Smiles>
CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
30959

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  2  0
  3  6  1  0
  4  7  2  0
  2 11  1  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  1  0
  8 13  2  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 11 15  2  0
 17  1  1  1
 10 17  1  0
 16 17  1  0
 15 18  1  0
 12 19  1  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
  9 23  3  0
 13 24  1  0
 16 24  2  0
 16 25  1  0
 17 26  1  0
 10 29  1  0
 14 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D00961

> <Synonyms>
Bicalutamide (JAN/USP/INN)
 Casodex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bicalutamide (JAN/USP/INN)

> <Canonical_Smiles>
C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=Nc2ccc(C#N)c(c2)C(F)(F)F)O

> <MMDid>
30960

> <Molecular_Formula>
C18H14F4N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.0610418

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
 11 21  2  0
 12 21  1  0
 15 22  2  0
 16 22  1  0
 13 23  2  0
 14 23  1  0
 17 24  2  0
 18 24  1  0
 21 25  1  0
 22 25  1  0
 23 26  1  0
 25 26  2  0
 26 27  1  0
  3 28  1  0
  4 28  1  0
 19 28  1  0
 20 29  1  0
 24 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
D00962

> <Synonyms>
Clomifene citrate (JP15)
 Clomiphene citrate (USP)
 Clomid (TN)
 Serophene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomifene citrate (JP15)

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
30961

> <Molecular_Formula>
C32H36ClNO8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.21294671

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  1  0
  1 12  2  0
 10 12  1  0
  6 13  1  0
 11 13  1  0
 14 10  1  1
 15  4  1  1
 14 15  1  0
 16  7  1  1
 14 16  1  0
 11 17  2  0
 12 17  1  0
  5 18  1  0
 19  2  1  1
  8 19  1  0
 16 19  1  0
 17 19  1  0
 20  3  1  1
  9 20  1  0
 15 20  1  0
 18 20  1  0
 13 21  2  0
 18 22  2  0
M  END
> <Source_Id>
D00963

> <Synonyms>
Exemestane (JAN/USP/INN)
 Aromasin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Exemestane (JAN/USP/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@H]1CCC2=O

> <MMDid>
30962

> <Molecular_Formula>
C20H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.17763

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  7  8  2  0
  1 11  1  0
  2 11  1  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
  6 17  1  0
  9 17  1  0
 10 17  1  0
  8 18  1  0
  9 19  2  0
 10 20  1  0
 18 21  2  0
 18 22  2  0
M  END
> <Source_Id>
D00965

> <Synonyms>
Nilutamide (USAN/INN)
 Nilandron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nilutamide (USAN/INN)

> <Canonical_Smiles>
CC1(C)N=C(O)N(C1=O)c2ccc(c(c2)C(F)(F)F)N(=O)=O

> <MMDid>
30963

> <Molecular_Formula>
C12H10F3N3O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.0623416

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  2  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  2  0
 18 24  1  0
  4 25  1  0
 21 25  1  0
 22 26  1  0
 23 26  1  0
 25 26  2  0
  2 27  1  0
  3 27  1  0
 19 27  1  0
 20 28  1  0
 24 28  1  0
 29 31  1  0
 30 32  1  0
 29 34  1  0
 30 34  1  0
 33 34  1  0
 31 35  2  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 34 41  1  0
M  END
> <Source_Id>
D00966

> <Synonyms>
Tamoxifen citrate (JAN/USP)
 Nolvadex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tamoxifen citrate (JAN/USP)

> <Canonical_Smiles>
CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
30964

> <Molecular_Formula>
C32H37NO8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.251919

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
 19 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  2  0
 12 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  1  0
 21 25  1  0
 22 26  1  0
 23 26  1  0
 25 26  2  0
 18 27  1  0
  1 28  1  0
  2 28  1  0
 19 28  1  0
 20 29  1  0
 24 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
D00967

> <Synonyms>
Toremifene citrate (JAN/USAN)
 Fareston (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Toremifene citrate (JAN/USAN)

> <Canonical_Smiles>
CN(C)CCOc1ccc(cc1)\C(=C(\CCCl)/c2ccccc2)\c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
30965

> <Molecular_Formula>
C32H36ClNO8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.21294671

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  1 11  1  0
  6 12  1  0
 10 12  2  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 18  1  0
 20 21  2  0
 20 22  1  0
 23 24  2  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 19 29  1  0
 24 30  1  0
 28 30  2  0
 29 30  1  0
 25 31  2  0
 26 31  1  0
 27 32  2  0
 28 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 32 36  1  0
M  CHG  3  17  -1  35  -1  37   2
M  END
> <Source_Id>
D00968

> <Synonyms>
Fenoprofen calcium (JAN/USP)
 Nalfon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenoprofen calcium (JAN/USP)

> <Canonical_Smiles>
O.O.[Ca+2].CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c3cccc(Oc4ccccc4)c3

> <MMDid>
30966

> <Molecular_Formula>
C30H30CaO8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.1566612

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  8  1  0
  7  8  2  0
  5  9  2  0
  6 10  2  0
  9 10  1  0
  9 12  1  0
 11 12  2  0
 11 13  1  0
  7 15  1  0
 14 15  2  0
 13 16  2  0
 14 16  1  0
  2 17  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
  8 22  1  0
 14 22  1  0
 10 23  1  0
 17 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D00969

> <Synonyms>
Meloxicam (JAN/USAN/INN)
 Mobic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meloxicam (JAN/USAN/INN)

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=Nc3ncc(C)s3)O

> <MMDid>
30967

> <Molecular_Formula>
C14H13N3O4S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.034749

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  5  6  1  0
  1  9  1  0
  3 10  1  0
  7 10  2  0
  9 10  1  0
  5 11  2  0
  7 11  1  0
  4 12  1  0
  8 12  2  0
 11 12  1  0
  6 13  2  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 13 17  1  0
M  CHG  2  16  -1  18   1
M  END
> <Source_Id>
D00970

> <Synonyms>
Naproxen sodium (USP)
 Anaprox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naproxen sodium (USP)

> <Canonical_Smiles>
[Na+].COc1ccc2cc(ccc2c1)C(C)C(=O)[O-]

> <MMDid>
30968

> <Molecular_Formula>
C14H13NaO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.07624

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
M  CHG  4  28  -1  29  -1  33   1  34   1
M  END
> <Source_Id>
D00972

> <Synonyms>
Betamethasone sodium phosphate (JP15/USP)
 Celestone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone sodium phosphate (JP15/USP)

> <Canonical_Smiles>
[Na+].[Na+].C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
30969

> <Molecular_Formula>
C22H28FNa2O8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.1301252

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  1 13  1  0
  4 14  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
 16  5  1  1
 17  7  1  1
 16 17  1  0
 11 18  1  0
 12 19  1  0
 16 20  1  0
 20 18  1  1
 21  2  1  1
  8 21  1  0
 14 21  1  0
 20 21  1  0
 22  3  1  1
 11 22  1  0
 17 22  1  0
  9 23  1  0
 19 23  1  0
 22 23  1  0
 13 24  2  0
 15 25  2  0
 18 26  2  0
 19 27  2  0
 23 28  1  1
 12 29  1  0
 13 29  1  0
M  END
> <Source_Id>
D00973

> <Synonyms>
Cortisone acetate (JP15/USP)
 Cortone acetate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cortisone acetate (JP15/USP)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C

> <MMDid>
30970

> <Molecular_Formula>
C23H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.20424

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
  9 10  1  0
  6 12  1  0
 11 12  2  0
  8 13  1  0
 11 13  1  0
  7 14  1  0
 10 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D00974

> <Synonyms>
Deximafen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deximafen (USAN/INN)

> <Canonical_Smiles>
C1CN2C(CNC2=N1)c3ccccc3

> <MMDid>
30971

> <Molecular_Formula>
C11H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.110947

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
M  CHG  4  28  -1  29  -1  33   1  34   1
M  END
> <Source_Id>
D00975

> <Synonyms>
Dexamethasone sodium phosphate (JAN/USP)
 Dalalone (TN)
 Maxidex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone sodium phosphate (JAN/USP)

> <Canonical_Smiles>
[Na+].[Na+].C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
30972

> <Molecular_Formula>
C22H28FNa2O8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.1301252

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
  5 18  1  0
  6 18  1  0
  7 18  1  0
  8 19  1  0
 15 19  2  0
 11 20  1  0
 15 20  1  0
 21  9  1  1
 22 12  1  1
 21 22  1  0
 16 23  1  0
 17 24  1  0
 10 25  1  0
 26 21  1  1
 23 26  1  0
 27  1  1  1
 13 27  1  0
 19 27  1  0
 26 27  1  0
 28  2  1  1
 16 28  1  0
 22 28  1  0
 14 29  1  0
 24 29  1  0
 28 29  1  0
 20 30  2  0
 23 31  1  1
 24 32  2  0
 25 33  2  0
 29 34  1  1
 17 35  1  0
 25 35  1  0
M  END
> <Source_Id>
D00976

> <Synonyms>
Hydrocortisone cypionate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone cypionate

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COC(=O)CCC5CCCC5)[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
30973

> <Molecular_Formula>
C29H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.29814

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 13 22  2  0
 16 23  1  1
 17 24  2  0
 21 25  1  1
 11 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  CHG  4  26  -1  27  -1  31   1  32   1
M  END
> <Source_Id>
D00977

> <Synonyms>
Hydrocortisone sodium phosphate (JP15/USP)
 Hydrocortone phosphate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone sodium phosphate (JP15/USP)

> <Canonical_Smiles>
[Na+].[Na+].C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COP(=O)([O-])[O-])[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
30974

> <Molecular_Formula>
C21H29Na2O8P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.139547

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  CHG  2  30  -1  34   1
M  END
> <Source_Id>
D00978

> <Synonyms>
Hydrocortisone sodium succinate (JP15/USP)
 A-hydrocort (TN)
 Solu-cortef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone sodium succinate (JP15/USP)

> <Canonical_Smiles>
[Na+].C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
30975

> <Molecular_Formula>
C25H33NaO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.207315

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  6  8  1  0
 13  1  1  1
  9 13  1  0
  2 14  1  0
  5 15  1  0
 10 15  1  0
 16  9  1  1
 17  6  1  1
 16 17  1  0
 10 18  2  0
 13 18  1  0
 11 19  1  0
 12 20  1  0
 21 16  1  1
 19 21  1  0
 22  3  1  1
  7 22  1  0
 18 22  1  0
 21 22  1  0
 23  4  1  1
 11 23  1  0
 17 23  1  0
  8 24  1  0
 20 24  1  0
 23 24  1  0
 14 25  2  0
 15 26  2  0
 19 27  1  1
 20 28  2  0
 24 29  1  1
 12 30  1  0
 14 30  1  0
M  END
> <Source_Id>
D00979

> <Synonyms>
Methylprednisolone acetate (JAN/USP)
 Depo-medrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone acetate (JAN/USP)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
30976

> <Molecular_Formula>
C24H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.21989

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  1  0
  1 13  1  0
  4 14  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
 16  5  1  1
 17  7  1  1
 16 17  1  0
 11 18  1  0
 12 19  1  0
 20 16  1  1
 18 20  1  0
 21  2  1  1
  8 21  1  0
 14 21  1  0
 20 21  1  0
 22  3  1  1
 11 22  1  0
 17 22  1  0
  9 23  1  0
 19 23  1  0
 22 23  1  0
 13 24  2  0
 15 25  2  0
 18 26  1  1
 19 27  2  0
 23 28  1  1
 12 29  1  0
 13 29  1  0
M  END
> <Source_Id>
D00980

> <Synonyms>
Prednisolone acetate (JP15/USP/INN)
 Econopred (TN)
 Pred forte (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone acetate (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
30977

> <Molecular_Formula>
C23H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.20424

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 13 22  2  0
 16 23  1  1
 17 24  2  0
 21 25  1  1
 11 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  CHG  4  26  -1  27  -1  31   1  32   1
M  END
> <Source_Id>
D00981

> <Synonyms>
Prednisolone sodium phosphate (JAN/USP)
 Pediapred (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone sodium phosphate (JAN/USP)

> <Canonical_Smiles>
[Na+].[Na+].C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
30978

> <Molecular_Formula>
C21H27Na2O8P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.123897

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8 10  2  0
  9 11  1  0
  6 16  1  0
 12 16  2  0
  8 17  1  0
 12 17  1  0
 18  7  1  1
 19  9  1  1
 18 19  1  0
 13 20  1  0
 15 21  1  0
 14 22  1  0
 23 18  1  1
 20 23  1  0
  1 24  1  0
  2 24  1  0
  3 24  1  0
 14 24  1  0
 25  4  1  1
 10 25  1  0
 16 25  1  0
 23 25  1  0
 26  5  1  1
 13 26  1  0
 19 26  1  0
 11 27  1  0
 21 27  1  0
 26 27  1  0
 17 28  2  0
 20 29  1  1
 21 30  2  0
 22 31  2  0
 27 32  1  1
 15 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D00982

> <Synonyms>
Prednisolone tebutate (JAN/USP)
 Hydeltra-TBA (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone tebutate (JAN/USP)

> <Canonical_Smiles>
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
30979

> <Molecular_Formula>
C27H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.26684

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  5 13  1  0
  9 13  2  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  8 21  1  0
 13 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 23 25  1  1
 12 26  1  0
 14 27  2  0
 17 28  1  1
 18 29  2  0
 19 30  1  0
 20 30  1  0
 20 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D00983

> <Synonyms>
Triamcinolone acetonide (JP15/USP)
 Azmacort (TN)
 Kenalog (TN)
 Nasacort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triamcinolone acetonide (JP15/USP)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
30980

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  9 15  2  0
  7 16  1  0
  9 16  1  0
 17  6  1  1
 18 10  1  1
 17 18  1  0
 11 19  1  0
 12 20  1  0
 10 21  1  0
 22  3  1  1
  8 22  1  0
 15 22  1  0
 23  4  1  1
 11 23  1  0
 18 23  1  0
 17 24  1  0
 19 24  1  0
 22 24  1  0
 20 25  1  0
 21 25  1  0
 23 25  1  0
 24 26  1  1
 13 27  2  0
 14 28  2  0
 16 29  2  0
 19 30  1  1
 20 31  2  0
 25 32  1  1
 12 33  1  0
 13 33  1  0
 14 34  1  0
 21 34  1  1
M  END
> <Source_Id>
D00984

> <Synonyms>
Triamcinolone diacetate (JAN/USP)
 Aristocort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triamcinolone diacetate (JAN/USP)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)[C@H](C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)OC(=O)C

> <MMDid>
30981

> <Molecular_Formula>
C25H31FO8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.2002982

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
 10 11  2  0
  8 17  1  0
 12 17  2  0
 10 18  1  0
 12 18  1  0
 19  9  1  1
 20 13  1  1
 19 20  1  0
 14 21  1  0
 16 22  1  0
 23 13  1  1
 15 24  1  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
 15 25  1  0
  4 26  1  0
  5 26  1  0
 27  6  1  1
 11 27  1  0
 17 27  1  0
 28  7  1  1
 14 28  1  0
 20 28  1  0
 19 29  1  0
 21 29  1  0
 27 29  1  0
 30 22  1  1
 23 30  1  0
 28 30  1  0
 29 31  1  1
 18 32  2  0
 21 33  1  1
 22 34  2  0
 24 35  2  0
 16 36  1  0
 24 36  1  0
 23 37  1  0
 26 37  1  0
 26 38  1  0
 30 38  1  0
M  END
> <Source_Id>
D00985

> <Synonyms>
Triamcinolone hexacetonide (USP/INN)
 Aristospan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triamcinolone hexacetonide (USP/INN)

> <Canonical_Smiles>
CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C

> <MMDid>
30982

> <Molecular_Formula>
C30H41FO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.2836332

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  1 13  1  0
  4 14  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
 16  7  1  1
 17  5  1  1
 16 17  1  0
 11 18  1  0
 12 19  1  0
 20  2  1  1
  8 20  1  0
 14 20  1  0
 21  3  1  1
 11 21  1  0
 16 21  1  0
  9 22  1  0
 19 22  1  0
 21 22  1  0
 17 23  1  0
 18 23  1  0
 20 23  1  0
 23 24  1  1
 13 25  2  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 22 29  1  1
 12 30  1  0
 13 30  1  0
M  END
> <Source_Id>
D00986

> <Synonyms>
Fludrocortisone acetate (JAN/USP)
 Florinef acetate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludrocortisone acetate (JAN/USP)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
30983

> <Molecular_Formula>
C23H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.2104682

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  1  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
  8 12  1  0
  8 13  1  0
 15 18  1  0
 16 18  2  0
 14 19  1  0
 17 19  1  0
  9 20  1  0
 21 14  1  1
 20 21  1  0
 10 22  2  0
 23 15  1  1
 21 23  1  0
 18 24  1  0
 20 24  2  0
 22 24  1  0
 19 25  1  1
  6 27  1  0
 26 27  2  0
 16 28  1  0
 22 28  1  0
  3 29  1  0
  4 29  1  0
 12 29  1  0
 11 30  1  0
 17 30  1  0
 23 30  1  0
 13 31  1  0
 25 31  1  0
 26 31  1  0
 25 32  2  0
 26 33  1  0
M  END
> <Source_Id>
D00987

> <Synonyms>
Cabergoline (JAN/USAN/INN)
 Cabaser (TN)
 Dostinex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cabergoline (JAN/USAN/INN)

> <Canonical_Smiles>
CCN=C(O)N(CCCN(C)C)C(=O)[C@H]1C[C@@H]2[C@H](Cc3c[nH]c4cccc2c34)N(CC=C)C1

> <MMDid>
30984

> <Molecular_Formula>
C26H37N5O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.294725

$$$$

  SciTegic01210910592D

 87 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  1 29  1  0
  2 29  1  0
 19 29  1  0
 11 30  2  0
 12 30  1  0
 20 30  1  0
 21 31  1  0
 23 31  2  0
 22 32  1  0
 24 32  2  0
 13 33  2  0
 14 33  1  0
  7 34  2  0
 31 34  1  0
  8 35  2  0
 34 35  1  0
 15 36  1  0
  9 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 27 42  1  0
 10 43  1  0
 25 44  1  0
 16 45  1  0
 26 46  1  0
 39 47  1  0
 36 48  1  0
 38 49  1  0
 40 50  1  0
 41 51  1  0
 42 52  1  0
 43 53  1  0
 37 54  1  0
 44 56  2  0
 55 57  2  0
 55 58  1  0
 24 59  1  0
 28 59  2  0
 17 60  1  0
 55 60  1  0
 23 61  1  0
 35 61  1  0
 25 62  1  0
 53 62  2  0
 26 63  1  0
 47 63  2  0
 28 64  1  0
 32 64  1  0
 36 65  1  0
 45 65  2  0
 38 66  1  0
 46 66  2  0
 37 67  1  0
 49 67  2  0
 39 68  1  0
 52 68  2  0
 40 69  1  0
 51 69  2  0
 41 70  1  0
 48 70  2  0
 42 71  1  0
 50 71  2  0
 18 72  1  0
 43 72  1  0
 54 72  1  0
 27 73  1  0
 33 74  1  0
 44 75  1  0
 45 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  1  0
 52 83  1  0
 53 84  1  0
 54 85  2  0
M  END
> <Source_Id>
D00988

> <Synonyms>
Gonadorelin hydrochloride (USP)
 Factrel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gonadorelin hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cl.CC(C)CC(N=C(O)CN=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NCC(=N)O)O)O

> <MMDid>
30985

> <Molecular_Formula>
C55H77Cl2N17O13

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1253.52638342

$$$$

  SciTegic01210910592D

 91 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
  9 21  1  0
 10 22  1  0
  2 32  1  0
  3 32  1  0
 23 32  1  0
  4 33  1  0
  5 33  1  0
 24 33  1  0
 15 34  2  0
 16 34  1  0
 25 34  1  0
 26 35  1  0
 28 35  2  0
 27 36  1  0
 29 36  2  0
 17 37  2  0
 18 37  1  0
 11 38  2  0
 35 38  1  0
 12 39  2  0
 38 39  1  0
 19 40  1  0
 13 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 30 47  1  0
 14 48  1  0
 20 49  1  0
 40 50  1  0
 42 51  1  0
 43 52  1  0
 44 53  1  0
 45 54  1  0
 46 55  1  0
 47 56  1  0
 48 57  1  0
 41 58  1  0
 59 60  2  0
 59 61  1  0
 29 62  1  0
 31 62  2  0
  6 63  1  0
 57 63  2  0
 21 64  1  0
 59 64  1  0
 28 65  1  0
 39 65  1  0
 31 66  1  0
 36 66  1  0
 40 67  1  0
 49 67  2  0
 41 68  1  0
 51 68  2  0
 42 69  1  0
 52 69  2  0
 43 70  1  0
 53 70  2  0
 44 71  1  0
 56 71  2  0
 45 72  1  0
 55 72  2  0
 46 73  1  0
 50 73  2  0
 47 74  1  0
 54 74  2  0
 22 75  1  0
 48 75  1  0
 58 75  1  0
 30 76  1  0
 37 77  1  0
 49 78  1  0
 50 79  1  0
 51 80  1  0
 52 81  1  0
 53 82  1  0
 54 83  1  0
 55 84  1  0
 56 85  1  0
 57 86  1  0
 58 87  2  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
M  END
> <Source_Id>
D00989

> <Synonyms>
Leuprorelin acetate (JAN)
 Leuprolide acetate (USAN)
 Lupron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Leuprorelin acetate (JAN)

> <Canonical_Smiles>
CCN=C(O)C1CCCN1C(=O)C(CCCNC(=N)N)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(CO)N=C(O)C(Cc3c[nH]c4ccccc34)N=C(O)C(Cc5cnc[nH]5)N=C(O)C6CCC(=N6)O.CC(=O)O

> <MMDid>
30986

> <Molecular_Formula>
C61H88N16O14

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1268.666594

$$$$

  SciTegic01210910592D

101106  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 21 22  1  0
  7 23  1  0
  8 24  1  0
  1 36  1  0
  2 36  1  0
 25 36  1  0
 16 37  2  0
 17 37  1  0
 27 37  1  0
 15 38  1  0
 26 38  2  0
 28 38  1  0
  9 39  2  0
 18 39  1  0
 10 40  2  0
 26 40  1  0
 39 40  1  0
 29 41  1  0
 31 41  2  0
 30 42  1  0
 32 42  2  0
 19 43  2  0
 20 43  1  0
 11 44  2  0
 41 44  1  0
 12 45  2  0
 44 45  1  0
 21 46  1  0
 13 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 34 53  1  0
 14 54  1  0
 33 55  1  0
 22 56  1  0
 46 57  1  0
 48 58  1  0
 49 59  1  0
 50 60  1  0
 51 61  1  0
 52 62  1  0
 53 63  1  0
 54 64  1  0
 47 65  1  0
 55 67  2  0
 66 68  2  0
 66 69  1  0
 32 70  1  0
 35 70  2  0
 23 71  1  0
 66 71  1  0
 31 72  1  0
 45 72  1  0
 33 73  1  0
 64 73  2  0
 35 74  1  0
 42 74  1  0
 46 75  1  0
 56 75  2  0
 47 76  1  0
 58 76  2  0
 48 77  1  0
 60 77  2  0
 50 78  1  0
 59 78  2  0
 49 79  1  0
 63 79  2  0
 51 80  1  0
 62 80  2  0
 52 81  1  0
 57 81  2  0
 53 82  1  0
 61 82  2  0
 24 83  1  0
 54 83  1  0
 65 83  1  0
 34 84  1  0
 43 85  1  0
 55 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 59 90  1  0
 60 91  1  0
 61 92  1  0
 62 93  1  0
 63 94  1  0
 64 95  1  0
 65 96  2  0
 97 98  1  0
 98 99  2  0
 98100  1  0
M  END
> <Source_Id>
D00990

> <Synonyms>
Nafarelin acetate (JAN/USAN)
 Synarel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafarelin acetate (JAN/USAN)

> <Canonical_Smiles>
O.CC(C)CC(N=C(O)C(Cc1ccc2ccccc2c1)N=C(O)C(Cc3ccc(O)cc3)N=C(O)C(CO)N=C(O)C(Cc4c[nH]c5ccccc45)N=C(O)C(Cc6cnc[nH]6)N=C(O)C7CCC(=N7)O)C(=NC(CCCNC(=N)N)C(=O)N8CCCC8C(=NCC(=N)O)O)O.CC(=O)O

> <MMDid>
30987

> <Molecular_Formula>
C68H89N17O16

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
17

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1399.667323

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 Au  0  3
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 11  1  0
  6 11  1  0
  6 12  1  1
M  CHG  2  12  -1  13   1
M  END
> <Source_Id>
D00991

> <Synonyms>
Aurothioglucose (USP)
 Solganal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aurothioglucose (USP)

> <Canonical_Smiles>
[Au+].OC[C@@H]1O[C@@H]([S-])[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
30988

> <Molecular_Formula>
C6H11AuO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.999273

$$$$

  SciTegic01210910592D

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Au  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  2  9  1  0
M  CHG  4   6  -1   8  -1  10   1  11   1
M  END
> <Source_Id>
D00992

> <Synonyms>
Sodium aurothiomalate (JP15)
 Gold sodium thiomalate (USP)
 Myochrysine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium aurothiomalate (JP15)

> <Canonical_Smiles>
[Na+].[Au+].[O-]C(=O)CC(S)C(=O)[O-]

> <MMDid>
30989

> <Molecular_Formula>
C4H4AuNaO4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.939353

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  2 11  1  0
  3 11  1  0
  4 11  1  0
  9 11  1  0
 10 12  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
D00994

> <Synonyms>
Edrophonium chloride (JP15/USP/INN)
 Enlon (TN)
 Tensilon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edrophonium chloride (JP15/USP/INN)

> <Canonical_Smiles>
Cl.CC[N+](C)(C)c1cccc([O-])c1

> <MMDid>
30990

> <Molecular_Formula>
C10H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.09204171

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  1
M  END
> <Source_Id>
D00996

> <Synonyms>
Epinephrine hydrochloride (JAN)
 Adrenalin chloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epinephrine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CNC[C@@H](O)c1ccc(O)c(O)c1

> <MMDid>
30991

> <Molecular_Formula>
C9H14ClNO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.06622171

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 10 11  2  0
  7 12  1  0
 10 12  1  0
M  END
> <Source_Id>
D00997

> <Synonyms>
Tolazoline hydrochloride (JAN/USP)
 Priscoline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolazoline hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.C(C1=NCCN1)c2ccccc2

> <MMDid>
30992

> <Molecular_Formula>
C10H13ClN2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.07672571

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  1 13  1  0
  2 13  1  0
 12 13  1  0
  3 14  1  0
  4 14  1  0
  5 14  1  0
 10 14  1  0
 12 15  2  0
 11 16  1  0
 12 16  1  0
 17 21  1  0
 18 22  1  0
 19 22  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2  14   1  18  -1
M  END
> <Source_Id>
D00998

> <Synonyms>
Neostigmine methylsulfate (JP15/USP)
 Prostigmin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neostigmine methylsulfate (JP15/USP)

> <Canonical_Smiles>
COS(=O)(=O)[O-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C

> <MMDid>
30993

> <Molecular_Formula>
C13H22N2O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.119859

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  5  6  1  0
  7  8  2  0
  2  9  1  0
  3  9  1  0
  4  9  1  0
  5  9  1  0
  7 10  1  0
  6 11  1  0
  7 11  1  0
M  CHG  2   9   1  10  -1
M  END
> <Source_Id>
D01000

> <Synonyms>
Bethanechol chloride (JP15/USP)
 Urecholine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bethanechol chloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(C[N+](C)(C)C)OC(=N)[O-]

> <MMDid>
30994

> <Molecular_Formula>
C7H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.09785571

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 17 19  1  0
 18 20  1  0
 13 23  2  0
 21 23  1  0
 14 24  2  0
 22 24  1  0
 15 25  2  0
 23 25  1  0
 16 26  2  0
 24 26  1  0
 27 28  1  0
 25 29  1  0
 26 30  1  0
 17 31  1  0
 27 31  2  0
 18 32  1  0
 28 32  2  0
  5 33  1  0
  6 33  1  0
 19 33  1  0
 21 33  1  0
  7 34  1  0
  8 34  1  0
 20 34  1  0
 22 34  1  0
 27 35  1  0
 28 36  1  0
M  CHG  4  33   1  34   1  35  -1  36  -1
M  END
> <Source_Id>
D01001

> <Synonyms>
Ambenonium chloride (JP15/INN)
 Mytelase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambenonium chloride (JP15/INN)

> <Canonical_Smiles>
Cl.Cl.CC[N+](CC)(CCN=C([O-])C(=NCC[N+](CC)(CC)Cc1ccccc1Cl)[O-])Cc2ccccc2Cl

> <MMDid>
30995

> <Molecular_Formula>
C28H42Cl4N4O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.20618684

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  1  0
 11 17  1  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
 12 18  1  0
 16 19  2  0
 17 20  1  0
 13 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01002

> <Synonyms>
Cyclopentolate hydrochloride (JP15/USP)
 Cyclogyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclopentolate hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2

> <MMDid>
30996

> <Molecular_Formula>
C17H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.16012171

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  1  0
  9 18  2  0
 10 18  1  0
 11 19  1  0
 12 19  1  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
 13 21  1  0
 14 21  1  0
 17 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  1  0
 24 28  1  0
 25 29  1  0
 26 29  2  0
 27 29  2  0
 28 29  1  0
M  CHG  2  22   1  25  -1
M  END
> <Source_Id>
D01003

> <Synonyms>
Hexocyclium metilsulfate (INN)
 Hexocyclium methyl sulfate
 Tral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexocyclium metilsulfate (INN)

> <Canonical_Smiles>
COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1

> <MMDid>
30997

> <Molecular_Formula>
C21H36N2O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.234494

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 11  2  0
  6 11  1  0
 12  7  1  1
  9 12  1  0
 13  8  1  1
 10 13  1  0
  9 14  1  0
 10 14  1  0
 11 15  1  0
 15 16  1  0
  1 17  1  0
 12 17  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 14 20  1  1
 16 20  1  0
M  END
> <Source_Id>
D01004

> <Synonyms>
Homatropine hydrobromide (JP15/USP)
 Isopto homatropine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Homatropine hydrobromide (JP15/USP)

> <Canonical_Smiles>
Br.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3

> <MMDid>
30998

> <Molecular_Formula>
C16H22BrNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.0783066

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 I   0  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
  3 19  1  0
  4 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 16 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 17 25  1  0
 18 25  1  0
 19 25  1  0
 22 26  1  0
M  CHG  2  25   1  26  -1
M  END
> <Source_Id>
D01005

> <Synonyms>
Isopropamide iodide (JAN/USP/INN)
 Darbid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isopropamide iodide (JAN/USP/INN)

> <Canonical_Smiles>
I.CC(C)[N+](C)(CCC(C(=N)[O-])(c1ccccc1)c2ccccc2)C(C)C

> <MMDid>
30999

> <Molecular_Formula>
C23H33IN2O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.163756

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 15 18  1  0
 16 20  1  0
 17 20  1  0
 19 20  1  0
 13 21  1  0
 18 21  2  0
  1 22  1  0
 14 22  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 15 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D01006

> <Synonyms>
Oxyphencyclimine hydrochloride (JAN)
 Daricon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyphencyclimine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3

> <MMDid>
31000

> <Molecular_Formula>
C20H29ClN2O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.18667071

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  1  0
  3 18  1  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  1  0
 15 21  1  0
 19 23  1  0
 20 23  1  0
 22 23  1  0
  2 24  1  0
 16 24  1  0
 17 24  1  0
 22 25  2  0
 18 26  1  0
 23 26  1  0
 21 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D01007

> <Synonyms>
Propiverine hydrochloride (JAN)
 Bup-4 (TN)
 Mictonorm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propiverine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3

> <MMDid>
31001

> <Molecular_Formula>
C23H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.19142171

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  6  8  2  0
  7  8  1  0
  6 10  1  0
  7 11  1  0
  5 12  1  0
  1 13  1  0
  9 13  2  0
  2 14  1  0
  9 14  1  0
  8 15  1  0
  9 15  1  0
M  END
> <Source_Id>
D01008

> <Synonyms>
Apraclonidine hydrochloride (JAN/USP)
 Iopidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apraclonidine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1

> <MMDid>
31002

> <Molecular_Formula>
C9H11Cl3N4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.00492913

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  2  0
 11 12  1  0
 13 14  1  0
  7 15  1  0
  1 18  1  0
  2 18  1  0
 19  3  1  1
  9 19  1  0
 18 19  1  0
 20  4  1  1
 10 20  1  0
  5 21  2  0
  8 22  1  0
 11 22  2  0
 12 23  2  0
 16 23  1  0
 21 23  1  0
 16 24  1  0
 17 24  1  0
 25 13  1  1
 20 25  1  0
 26 14  1  1
 22 26  1  0
 17 27  1  0
 21 27  1  0
 28  6  1  1
 15 28  1  0
 25 28  1  0
 26 28  1  0
 24 29  1  1
 27 30  1  1
M  END
> <Source_Id>
D01009

> <Synonyms>
Doxercalciferol (INN)
 Hectorol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxercalciferol (INN)

> <Canonical_Smiles>
CC(C)[C@H](C)\C=C\[C@H](C)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
31003

> <Molecular_Formula>
C28H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.33413

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
M  CHG  2  21  -1  25   1
M  END
> <Source_Id>
D01010

> <Synonyms>
Levothyroxine sodium (JP15/USP)
 Levothroid (TN)
 Levoxyl (TN)
 Synthroid (TN)
 Synthroid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levothyroxine sodium (JP15/USP)

> <Canonical_Smiles>
O.[Na+].N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
31004

> <Molecular_Formula>
C15H12I4NNaO5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.679191

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
 14 23  1  0
M  CHG  2  20  -1  24   1
M  END
> <Source_Id>
D01011

> <Synonyms>
Liothyronine sodium (JP15/USAN)
 Cytomel (TN)
 Triostat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Liothyronine sodium (JP15/USAN)

> <Canonical_Smiles>
[Na+].N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
31005

> <Molecular_Formula>
C15H11I3NNaO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.771983

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
M  CHG  2  17  -1  21   1
M  END
> <Source_Id>
D01013

> <Synonyms>
Diatrizoate sodium (USP)
 Meglumine sodium amidotrizoate (INN)
 Urovist sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diatrizoate sodium (USP)

> <Canonical_Smiles>
[Na+].CC(=Nc1c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c1I)O

> <MMDid>
31006

> <Molecular_Formula>
C11H8I3N2NaO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.751582

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  3  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  6 17  1  0
 10 18  2  0
 10 19  1  0
M  CHG  2  19  -1  20   1
M  END
> <Source_Id>
D01015

> <Synonyms>
Sodium iopodate (JAN)
 Ipodate sodium (USP)
 Oragrafin sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium iopodate (JAN)

> <Canonical_Smiles>
[Na+].CN(C)\C=N\c1c(I)cc(I)c(CCC(=O)[O-])c1I

> <MMDid>
31007

> <Molecular_Formula>
C12H12I3N2NaO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.793052

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  8  9  2  0
  8 12  1  0
 10 12  2  0
 11 13  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 14 15  2  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 16 18  1  0
  4 19  1  0
  5 19  1  0
  6 19  1  0
 17 19  1  0
  7 20  1  0
 11 20  1  0
 13 21  1  0
 16 22  2  0
 17 23  2  0
 14 24  1  0
 16 24  1  0
 15 25  1  0
 17 25  1  0
M  END
> <Source_Id>
D01017

> <Synonyms>
Dipivefrin hydrochloride (JAN/USP)
 Propine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dipivefrin hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1

> <MMDid>
31008

> <Molecular_Formula>
C19H30ClNO5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.18125171

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7 10  2  0
  8 10  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  9 11  1  0
  3 12  1  0
 11 12  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 22  2  0
 20 22  1  0
 21 22  1  0
 13 23  1  0
 14 23  1  0
 21 23  1  0
 15 24  1  0
 23 24  1  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D01018

> <Synonyms>
Mephentermine sulfate
 Wyamine sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mephentermine sulfate

> <Canonical_Smiles>
CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc2ccccc2.OS(=O)(=O)O

> <MMDid>
31009

> <Molecular_Formula>
C22H36N2O4S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.239579

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  6  1  1  1
  3  7  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 13 17  1  1
 14 18  1  1
 15 19  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  END
> <Source_Id>
D01019

> <Synonyms>
Metaraminol bitartrate (JAN/USP)
 Aramine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metaraminol bitartrate (JAN/USP)

> <Canonical_Smiles>
C[C@@H](N)[C@@H](O)c1cccc(O)c1.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31010

> <Molecular_Formula>
C13H19NO8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.111069

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  1  7  1  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  9 10  2  0
  7 11  1  0
  9 11  1  0
  7 12  1  0
 11 13  1  0
  2 14  1  0
  8 14  1  0
  3 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D01020

> <Synonyms>
Methoxamine hydrochloride (JAN)
 Vasoxyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methoxamine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COc1ccc(OC)c(c1)C(O)C(C)N

> <MMDid>
31011

> <Molecular_Formula>
C11H18ClNO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.09752171

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  8  9  1  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
 12 13  1  0
 10 14  1  0
  8 15  1  0
 14 15  2  0
  9 16  1  0
 14 16  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source_Id>
D01021

> <Synonyms>
Naphazoline nitrate (JP15)
 Privine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naphazoline nitrate (JP15)

> <Canonical_Smiles>
ON(=O)=O.C(C1=NCCN1)c2cccc3ccccc23

> <MMDid>
31012

> <Molecular_Formula>
C14H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.111342

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  1  0
  1 10  1  0
  8 10  2  0
  2 11  1  0
  9 12  1  0
 10 12  1  0
 11 12  2  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
 13 15  2  0
  3 16  1  0
  4 16  1  0
  5 16  1  0
 13 16  1  0
  6 17  1  0
 14 17  2  0
  7 18  1  0
 14 18  1  0
 15 19  1  0
M  END
> <Source_Id>
D01022

> <Synonyms>
Oxymetazoline hydrochloride (JAN/USP)
 Ocuclear (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxymetazoline hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C

> <MMDid>
31013

> <Molecular_Formula>
C16H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.16554071

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
 10 11  1  0
  7 12  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
M  END
> <Source_Id>
D01023

> <Synonyms>
Tetrahydrozoline hydrochloride (JAN/USP)
 Tyzine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetrahydrozoline hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.C1CC(C2=NCCN2)c3ccccc3C1

> <MMDid>
31014

> <Molecular_Formula>
C13H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.10802571

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
 15  2  1  1
 13 15  1  0
  9 16  1  0
 13 16  1  0
 14 16  2  0
  7 17  2  0
  8 18  2  0
 17 18  1  0
 10 19  1  0
 14 20  1  0
 19 20  2  0
 11 22  1  0
 15 22  1  0
  3 25  1  0
 19 25  1  0
  4 26  1  0
 17 26  1  0
 12 27  1  0
 18 27  1  0
 20 28  1  0
 21 28  1  0
 23 28  2  0
 24 28  2  0
M  END
> <Source_Id>
D01024

> <Synonyms>
Tamsulosin hydrochloride (JP15/USAN)
 Flomax (TN)
 Harnal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tamsulosin hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.CCOc1ccccc1OCCN[C@@H](C)Cc2ccc(OC)c(c2)S(=O)(=O)N

> <MMDid>
31015

> <Molecular_Formula>
C20H29ClN2O5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.14857171

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 10 18  1  0
 17 18  1  0
 12 19  1  1
 15 20  2  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01025

> <Synonyms>
Levobunolol hydrochloride (JAN/USP)
 Betagan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levobunolol hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12

> <MMDid>
31016

> <Molecular_Formula>
C17H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.16012171

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
 10 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
  3 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D01026

> <Synonyms>
Sotalol hydrochloride (JAN/USP)
 Betapace (TN)
 Sorine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sotalol hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
31017

> <Molecular_Formula>
C12H21ClN2O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.09614171

$$$$

  SciTegic01210910592D

 92 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 O   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  6  75   1  77  -1  78  -1  79  -1  80  -1  91   2
M  END
> <Source_Id>
D01027

> <Synonyms>
Hydroxocobalamin (JAN/USP/INN)
 AlphaRedisol (TN)
 Cyanokit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxocobalamin (JAN/USP/INN)

> <Canonical_Smiles>
O.[Co+2].C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)[O-])C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)O[C@@
H]6[C@H](O)[C@@H](O[C@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
31018

> <Molecular_Formula>
C62H89CoN13O15P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1345.5665252

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  1  0
  4 13  2  0
 11 13  1  0
  5 14  1  0
 12 14  2  0
 13 15  1  0
  7 16  1  0
  9 16  1  0
 10 16  1  0
  8 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D01028

> <Synonyms>
Ticlopidine hydrochloride (JP15/USAN)
 Ticlid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticlopidine hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.Clc1ccccc1CN2CCc3sccc3C2

> <MMDid>
31019

> <Molecular_Formula>
C14H15Cl2NS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.03022542

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
  3 16  1  0
  6 18  1  0
 11 18  1  0
 12 18  1  0
  7 19  2  0
  8 19  1  0
 17 19  1  0
  9 20  2  0
 10 20  1  0
 21 17  1  1
 21 22  1  0
 13 23  1  0
 14 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 15 29  1  0
 20 29  1  0
 16 30  1  0
 24 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
D01029

> <Synonyms>
Tirofiban hydrochloride (USAN)
 Tirofiban hydrochloride hydrate
 Aggrastat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tirofiban hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O

> <MMDid>
31020

> <Molecular_Formula>
C22H39ClN2O6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.22173671

$$$$

  SciTegic01210910592D

 68 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  7 13  1  0
  8 14  1  0
  1 19  1  0
  9 19  2  0
 11 19  1  0
  2 20  1  0
 10 20  2  0
 12 20  1  0
  3 21  1  0
 13 21  2  0
  4 22  1  0
 14 22  2  0
 23 15  1  1
 24 16  1  1
 25 17  1  1
 26 18  1  1
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 21 39  1  0
 22 40  1  0
 35 41  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  0
 15 45  1  0
 16 46  1  0
 27 47  1  1
 28 48  1  1
 29 49  1  1
 30 50  1  1
 31 51  1  1
 32 52  1  1
 33 53  1  1
 34 54  1  1
 35 55  1  1
 36 56  1  1
 37 57  1  1
 38 58  1  1
 39 59  2  0
 40 60  2  0
 17 61  1  0
 41 61  1  1
 18 62  1  0
 42 62  1  1
 23 63  1  0
 41 63  1  0
 24 64  1  0
 42 64  1  0
 25 65  1  0
 43 65  1  0
 26 66  1  0
 44 66  1  0
 39 67  1  0
 43 67  1  1
 40 68  1  0
 44 68  1  1
M  END
> <Source_Id>
D01030

> <Synonyms>
Saffron (JP15)
 Crocin
 Saffron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saffron (JP15)

> <Canonical_Smiles>
C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)\C=C/C=C(\C)/C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)
[C@H](O)[C@@H](O)[C@@H]3O

> <MMDid>
31021

> <Molecular_Formula>
C44H64O24

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.37876

$$$$

  SciTegic01210910592D

 76 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
  2 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 39 40  2  0
 39 43  1  0
 40 44  1  0
 41 45  2  0
 42 46  2  0
 41 47  1  0
 42 48  1  0
 37 49  1  0
 38 50  1  0
 51 53  2  0
 52 54  2  0
  3 59  1  0
 43 59  2  0
 45 59  1  0
  4 60  1  0
 44 60  2  0
 46 60  1  0
  5 61  1  0
 47 61  2  0
 51 61  1  0
  6 62  1  0
 48 62  2  0
 52 62  1  0
  7 63  1  0
 55 63  2  0
  8 64  1  0
 56 64  1  0
 55 65  1  0
 57 65  1  0
 56 66  1  0
 58 66  1  0
 67 53  1  1
 63 67  1  0
 54 68  1  0
 64 68  2  0
 49 69  1  0
 50 70  1  0
  9 71  1  0
 10 71  1  0
 57 71  1  0
 67 71  1  0
 11 72  1  0
 12 72  1  0
 58 72  1  0
 68 72  1  0
 69 73  2  0
 70 74  2  0
 65 75  1  1
 69 75  1  0
 66 76  1  1
 70 76  1  0
M  END
> <Source_Id>
D01031

> <Synonyms>
Helenien (JAN)
 Xantofyl palmitate (INN)
 Adaptinol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Helenien (JAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H]2C(=C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)C(C)(C)C1)C

> <MMDid>
31022

> <Molecular_Formula>
C72H116O4

> <H_Count>
116

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1044.88736

$$$$

  SciTegic01210910592D

 45 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
 11 13  1  0
 12 14  1  0
  5 22  2  0
  6 22  1  0
 15 22  1  0
  7 23  1  0
 16 23  1  0
 17 23  2  0
 11 24  1  0
 18 24  2  0
 12 25  1  0
 19 25  2  0
  8 26  2  0
  9 26  1  0
 20 27  2  0
 24 27  1  0
 28 16  1  1
 27 28  1  0
 29 15  1  1
 10 30  1  0
 18 31  1  0
 17 32  1  0
 30 32  2  0
 20 33  1  0
 31 33  2  0
 19 34  1  0
 25 35  1  0
 29 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
  1 38  1  0
 13 38  1  0
 28 38  1  0
  2 39  1  0
 14 39  1  0
 29 39  1  0
  3 40  1  0
 30 40  1  0
  4 41  1  0
 31 41  1  0
 21 42  1  0
 34 42  1  0
 21 43  1  0
 36 43  1  0
 26 44  1  0
 32 44  1  0
 33 45  1  0
 37 45  1  0
M  END
> <Source_Id>
D01035

> <Synonyms>
Cepharanthine (JAN)
 Cepharanthine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cepharanthine (JAN)

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@H](Cc8ccc(Oc1c2)cc8)c57)cc34

> <MMDid>
31023

> <Molecular_Formula>
C37H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.272988

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  7 11  1  0
  9 11  2  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  2  0
 17 15  1  1
 12 18  1  0
 17 18  1  0
 13 19  2  0
 16 19  1  0
 14 20  2  0
 15 21  2  0
 20 21  1  0
 16 22  1  0
  1 23  1  0
  8 23  1  0
 17 23  1  0
 22 24  2  0
  2 25  1  0
 13 25  1  0
  3 26  1  0
 19 26  1  0
  4 27  1  0
 21 27  1  0
 10 28  1  0
 14 28  1  0
 10 29  1  0
 20 29  1  0
 18 30  1  1
 22 30  1  0
M  END
> <Source_Id>
D01036

> <Synonyms>
Noscapine (JP15/USP/INN)
 Noscapine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Noscapine (JP15/USP/INN)

> <Canonical_Smiles>
COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5c(OC)c34

> <MMDid>
31024

> <Molecular_Formula>
C22H23NO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.147454

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
 10  1  1  1
  3 11  1  0
  5 11  2  0
  6 12  2  0
  7 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  4 16  1  0
 13 16  2  0
  8 17  1  0
 17 11  1  1
  7 18  2  0
 19  9  1  1
 14 20  2  0
 15 20  1  0
 18 20  1  0
 10 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  2  0
 21 32  1  1
 22 33  1  1
 23 34  1  1
 24 35  1  1
 25 36  1  1
 26 37  1  1
  2 38  1  0
 16 38  1  0
  9 39  1  0
 27 39  1  1
 10 40  1  0
 27 40  1  0
 12 41  1  0
 28 41  1  1
 17 42  1  0
 18 42  1  0
 19 43  1  0
 28 43  1  0
M  END
> <Source_Id>
D01038

> <Synonyms>
Hesperidin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hesperidin (JAN)

> <Canonical_Smiles>
COc1ccc(cc1O)[C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2

> <MMDid>
31025

> <Molecular_Formula>
C28H34O15

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.189775

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  6  3  1  1
  4  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  5 11  2  0
  9 11  1  0
  7 12  1  0
 10 13  1  0
 12 13  1  0
  4 14  1  0
  3 15  1  0
  5 16  1  0
  8 17  1  1
  9 18  1  0
 10 19  1  1
 14 20  2  0
  1 21  1  0
 11 21  1  0
  6 22  1  0
 12 22  1  1
 13 23  1  1
 14 23  1  0
M  END
> <Source_Id>
D01040

> <Synonyms>
Bergenin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bergenin (JAN)

> <Canonical_Smiles>
COc1c(O)cc2C(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]3c2c1O

> <MMDid>
31026

> <Molecular_Formula>
C14H16O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.079435

$$$$

  SciTegic01210910592D

 17 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 12  1  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
 14  5  1  1
 12 14  1  0
 15  6  1  1
 13 15  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 10 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D01041

> <Synonyms>
Sparteine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sparteine (INN)

> <Canonical_Smiles>
C1CCN2CC3CC(CN4CCCC[C@@H]34)[C@H]2C1

> <MMDid>
31027

> <Molecular_Formula>
C15H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.209598

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  2  4  1  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
  4 11  1  0
  5 13  1  0
  6 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 12 20  1  0
  3 21  3  0
 10 22  1  0
  7 23  2  0
  8 24  1  0
 10 24  1  0
 23 24  1  0
  9 26  1  0
 12 26  1  0
 25 26  2  0
M  END
> <Source_Id>
D01042

> <Synonyms>
Fipronil (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fipronil (JAN)

> <Canonical_Smiles>
Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

> <MMDid>
31028

> <Molecular_Formula>
C12H4Cl2F6N4OS

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.93870662

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  7 13  2  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  2  0
  7 19  1  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  2  0
 18 24  1  0
 19 25  2  0
 20 25  1  0
 21 25  1  0
  1 26  1  0
  2 26  1  0
 22 26  2  0
  3 27  1  0
  4 27  1  0
 23 27  1  0
  5 28  1  0
  6 28  1  0
 24 28  1  0
M  CHG  2  26   1  29  -1
M  END
> <Source_Id>
D01046

> <Synonyms>
Methylrosanilinium chloride (JP15/INN)
 Gentian violet (USP)
 Methylrosaniline chloride
 Crystal violet
 Genapax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylrosanilinium chloride (JP15/INN)

> <Canonical_Smiles>
[Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C

> <MMDid>
31029

> <Molecular_Formula>
C25H30ClN3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.21282471

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  7  1  1  1
  2  8  1  0
  3  9  1  0
  6  9  1  0
 10  5  1  1
  5 11  1  0
  7 12  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  1
 13 15  1  0
  8 16  2  0
  4 17  1  0
  6 17  1  0
  8 17  1  0
 10 18  1  0
 13 18  1  0
 14 18  1  0
  7 19  1  0
 14 20  2  0
 15 21  2  0
 15 22  1  0
  9 23  1  1
 11 23  1  0
M  END
> <Source_Id>
D01048

> <Synonyms>
Panipenem (JP15/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panipenem (JP15/INN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)S[C@@H]3CCN(C3)C(=N)C

> <MMDid>
31030

> <Molecular_Formula>
C15H21N3O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.125278

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  7 10  1  0
  9 10  2  0
  5 11  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  2  0
 11 20  1  0
 13 20  1  0
  1 21  1  0
 14 21  1  0
 18 21  2  0
 19 21  2  0
M  END
> <Source_Id>
D01049

> <Synonyms>
Nimesulide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimesulide (JAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)N(=O)=O

> <MMDid>
31031

> <Molecular_Formula>
C13H12N2O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.046694

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  3  9  2  0
  4 11  2  0
  5 12  1  0
 10 12  1  0
 11 12  1  0
  9 13  1  0
 10 14  2  0
 13 15  2  0
 13 16  2  0
  7 17  1  0
  9 17  1  0
  8 18  1  0
 10 18  1  0
  1 19  1  0
  6 19  1  0
M  END
> <Source_Id>
D01050

> <Synonyms>
Nifuratel (USAN)
 Macmiror (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifuratel (USAN)

> <Canonical_Smiles>
CSCC1CN(\N=C\c2oc(cc2)N(=O)=O)C(=O)O1

> <MMDid>
31032

> <Molecular_Formula>
C10H11N3O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.041943

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  8 10  1  0
  9 11  2  0
  4 14  1  0
 12 15  1  0
 13 16  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
  5 20  2  0
  6 20  1  0
  7 21  1  0
 18 21  1  0
 12 23  1  0
 13 23  1  0
 22 23  1  0
 19 24  1  0
 17 25  1  0
 22 25  2  0
 14 26  1  0
 15 26  1  0
 16 26  1  0
 17 27  1  0
 20 27  1  0
 23 27  1  0
 21 28  2  0
 22 29  1  0
M  END
> <Source_Id>
D01051

> <Synonyms>
Spiperone (JAN/USAN)
 Spiropitan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiperone (JAN/USAN)

> <Canonical_Smiles>
OC1=NCN(c2ccccc2)C13CCN(CCCC(=O)c4ccc(F)cc4)CC3

> <MMDid>
31033

> <Molecular_Formula>
C23H26FN3O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.2009052

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  9 13  2  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 19 20  2  0
  4 21  2  0
 12 22  1  1
 15 22  2  0
 14 23  2  0
 19 23  1  0
 11 24  2  0
 14 25  1  0
  5 26  1  0
  7 26  1  0
 10 26  2  0
  6 27  1  0
 10 27  1  0
 21 27  1  0
 13 28  1  0
 16 28  1  0
 17 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  1 33  1  0
 24 33  1  0
  8 34  1  0
 17 34  1  1
 19 35  1  0
 25 35  1  0
M  CHG  2  26   1  32  -1
M  END
> <Source_Id>
D01052

> <Synonyms>
Cefozopran (INN)
 SCE 2787

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefozopran (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)O)\C5=NC(=N)SN5

> <MMDid>
31034

> <Molecular_Formula>
C19H17N9O5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.079408

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
M  CHG  2  19  -1  24   1
M  END
> <Source_Id>
D01053

> <Synonyms>
Benzylpenicillin potassium (JP15)
 Penicillin G potassium (USP)
 Pfizerpen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzylpenicillin potassium (JP15)

> <Canonical_Smiles>
[K+].CC1(C)S[C@H]2[C@@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
31035

> <Molecular_Formula>
C16H17KN2O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.0546109

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5 10  1  0
  8 10  1  0
  7 11  1  0
 10 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 14 19  1  0
  9 21  1  0
 11 22  2  0
 20 23  2  0
 13 24  1  1
 16 24  2  0
 15 25  2  0
 20 25  1  0
 12 26  2  0
 15 27  1  0
 14 28  1  0
 17 28  1  0
 18 28  1  0
  2 29  1  0
  3 29  1  0
  6 29  1  0
  7 29  1  0
 11 30  1  0
 16 31  1  0
 17 32  2  0
 19 33  2  0
 19 34  1  0
  9 35  1  0
 26 35  1  0
  8 36  1  0
 18 36  1  1
 20 37  1  0
 27 37  1  0
M  CHG  2  29   1  34  -1
M  END
> <Source_Id>
D01054

> <Synonyms>
Cefluprenam (JAN/INN)
 E 1077

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefluprenam (JAN/INN)

> <Canonical_Smiles>
CC[N+](C)(C\C=C\C1=C(N2[C@@H](SC1)[C@@H](N=C(O)\C(=N/OCF)\C3=NC(=N)SN3)C2=O)C(=O)[O-])CC(=N)O

> <MMDid>
31036

> <Molecular_Formula>
C20H25FN8O6S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.1322522

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  2 12  1  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 14 15  2  0
 15 16  1  0
 16 18  2  0
 17 18  1  0
 11 19  1  0
 14 19  1  0
 17 19  1  0
 16 20  1  0
 17 21  2  0
  4 22  1  0
 11 22  1  0
M  END
> <Source_Id>
D01055

> <Synonyms>
Emivirine (USAN/INN)
 Coactinon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emivirine (USAN/INN)

> <Canonical_Smiles>
CCOCN1C(=C(C(C)C)C(=NC1=O)O)Cc2ccccc2

> <MMDid>
31037

> <Molecular_Formula>
C17H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.163043

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8  9  1  0
  5 10  2  0
  7 11  1  0
  8 12  2  0
  2 13  1  0
  6 14  2  0
 10 14  1  0
 10 15  1  0
 13 15  2  0
  9 16  1  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 11 18  1  0
 12 19  1  0
 16 20  2  0
 17 21  1  0
 13 22  1  0
 14 22  1  0
M  END
> <Source_Id>
D01056

> <Synonyms>
Benzbromarone (JP15/USAN/INN)
 Uroleap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzbromarone (JP15/USAN/INN)

> <Canonical_Smiles>
CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3

> <MMDid>
31038

> <Molecular_Formula>
C17H12Br2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.9153202

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  7  1  1  1
  8  2  1  1
  3  9  1  0
  4  9  1  0
  8 10  1  0
  7 11  1  0
 10 11  1  0
  7 13  1  0
 12 13  2  0
 10 14  1  1
 12 15  1  0
  5 16  2  0
  6 16  1  0
  3 17  1  0
  5 17  1  0
  4 18  1  0
  6 18  2  0
 17 18  1  0
 11 19  1  1
 12 19  1  0
 14 19  1  0
  8 20  1  0
 14 21  2  0
 15 22  2  0
 15 23  1  0
  9 24  1  0
 13 24  1  0
M  CHG  2  18   1  23  -1
M  END
> <Source_Id>
D01057

> <Synonyms>
Biapenem (JAN/USAN/INN)
 Omegacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biapenem (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3

> <MMDid>
31039

> <Molecular_Formula>
C15H18N4O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.104877

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  8  1  1  1
  9  2  1  1
  6 10  1  0
  7 10  1  0
  6 11  1  0
  4 12  1  0
 11 12  1  0
  9 13  1  0
  8 14  1  0
 13 14  1  0
  8 16  1  0
 15 16  2  0
 13 17  1  1
 15 18  1  0
  3 19  1  0
  5 19  1  0
  7 20  1  0
 11 20  1  0
 14 21  1  1
 15 21  1  0
 17 21  1  0
  9 22  1  0
 12 23  1  1
 17 24  2  0
 18 25  2  0
 18 26  1  0
 10 27  1  1
 16 27  1  0
M  END
> <Source_Id>
D01058

> <Synonyms>
Lenapenem hydrochloride hydrate (JAN)
 BO 2727

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lenapenem hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CNCC[C@H](O)C1C[C@H](CN1)SC2=C(N3[C@@H]([C@@H]2C)[C@H]([C@H](C)O)C3=O)C(=O)O

> <MMDid>
31040

> <Molecular_Formula>
C18H32ClN3O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.17003571

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  1  6  1  0
  4  7  2  0
  5  7  1  0
  7  8  1  0
  2 10  1  0
  8 11  2  0
  4 12  1  0
  6 12  2  0
  5 13  1  0
  9 13  2  0
  6 14  1  0
  8 14  1  0
  3 16  1  0
  9 16  1  0
 15 16  1  0
  9 17  1  0
 15 18  2  0
M  END
> <Source_Id>
D01059

> <Synonyms>
Nimustine hydrochloride (JAN)
 Nidran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimustine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC1=NC=C(CN=C(O)N(CCCl)N=O)C(=N)N1

> <MMDid>
31041

> <Molecular_Formula>
C9H14Cl2N6O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.05552942

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  7  1  0
  8  9  2  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 10 20  1  0
 11 20  1  0
  8 21  1  0
 16 21  2  0
  3 22  1  0
 16 23  1  0
 22 23  2  0
 18 24  1  0
 22 24  1  0
 19 25  1  0
 17 26  1  0
 25 26  2  0
  9 27  1  0
 23 27  1  0
 17 28  2  0
 24 29  2  0
 28 29  1  0
 25 30  1  0
  4 33  1  0
 26 33  1  0
 31 33  1  0
 27 34  2  0
 29 34  1  0
 12 35  1  0
 13 35  1  0
 20 35  1  0
 14 36  1  0
 15 36  1  0
 32 36  1  0
 18 37  1  0
 28 37  1  0
 30 37  1  0
 30 38  2  0
 31 39  2  0
 32 40  2  0
 33 41  1  1
 19 42  1  0
 31 42  1  0
 21 43  1  0
 32 43  1  0
M  END
> <Source_Id>
D01061

> <Synonyms>
Irinotecan hydrochloride hydrate (JAN)
 Irinotecan hydrochloride (USAN)
 CPT 11
 CPT-11
 Campto (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Irinotecan hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.O.O.Cl.CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4

> <MMDid>
31042

> <Molecular_Formula>
C33H45ClN4O9

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.28750871

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  6  7  1  0
  5  8  1  0
  1 11  1  0
  3 12  1  0
  9 12  2  0
 10 12  1  0
  9 13  1  0
  4 14  1  0
 13 14  2  0
 15  5  1  1
  6 16  2  0
  7 17  2  0
  8 18  1  0
 13 19  1  0
 16 20  1  0
 15 21  1  0
 11 22  2  0
 14 22  1  0
 11 23  1  0
 19 23  2  0
 15 24  1  0
 20 24  1  0
  2 25  1  0
 10 25  1  0
 17 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  1  0
 20 29  2  0
 21 30  2  0
 21 31  1  0
 16 32  1  0
 17 32  1  0
M  END
> <Source_Id>
D01064

> <Synonyms>
Raltitrexed (JAN/USAN/INN)
 Tomudex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Raltitrexed (JAN/USAN/INN)

> <Canonical_Smiles>
CN(Cc1ccc2nc(C)nc(O)c2c1)c3ccc(s3)C(=O)N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
31043

> <Molecular_Formula>
C21H22N4O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.126007

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  8  1  0
  2  9  1  0
 10 11  2  0
 10 13  1  0
 11 14  1  0
 12 16  2  0
 12 18  1  0
 15 19  1  0
 17 20  1  0
  3 27  1  0
 28 23  1  1
 24 28  1  0
 25 28  1  0
 13 29  2  0
 15 30  1  0
 29 30  1  0
 21 31  2  0
 21 32  1  0
 14 33  2  0
 29 33  1  0
 22 34  2  0
 31 34  1  0
 22 35  1  0
 32 35  2  0
 30 36  2  0
  8 42  1  0
 23 42  1  0
 26 42  1  0
 43  9  1  1
 16 43  1  0
 37 43  1  0
 39 43  1  0
 44 17  1  1
 31 44  1  0
 37 44  1  0
 38 44  1  0
 24 45  1  0
 45 32  1  1
 36 45  1  0
 40 45  1  0
 38 46  1  0
 39 46  1  0
 41 46  1  0
 33 47  1  0
 36 47  1  0
  4 48  1  0
 34 48  1  0
 38 48  1  1
 19 49  1  0
 25 49  1  0
 26 49  1  0
 18 50  1  0
 20 50  1  0
 37 50  1  1
 27 51  2  0
 40 52  2  0
 41 53  2  0
 42 54  1  1
 46 55  1  1
  5 56  1  0
 35 56  1  0
  6 57  1  0
 40 57  1  0
  7 58  1  0
 41 58  1  0
 27 59  1  0
 39 59  1  1
 60 64  1  0
 61 64  1  0
 62 64  2  0
 63 64  2  0
M  END
> <Source_Id>
D01068

> <Synonyms>
Vinblastine sulfate (JP15/USP)
 Exal (TN)
 Velban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinblastine sulfate (JP15/USP)

> <Canonical_Smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC)C1.OS(=O)(=O)O

> <MMDid>
31044

> <Molecular_Formula>
C46H60N4O13S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.387762

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 12 16  1  0
 10 17  1  0
 18 13  1  1
 11 19  1  0
 17 20  1  0
 19 21  1  1
 18 22  1  0
 17 23  1  1
 18 23  1  0
 14 24  1  0
 15 24  1  0
 19 25  1  0
 20 25  1  0
 24 25  1  0
 20 26  2  0
 21 27  2  0
 21 28  1  0
 22 29  2  0
  2 30  1  0
 22 30  1  0
M  END
> <Source_Id>
D01069

> <Synonyms>
Cilazapril hydrate (JAN)
 Cilazapril (USAN)
 Inhibace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilazapril hydrate (JAN)

> <Canonical_Smiles>
O.CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]2CCCN3CCC[C@@H](N3C2=O)C(=O)O

> <MMDid>
31045

> <Molecular_Formula>
C22H33N3O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.236937

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  2 13  1  0
  3 14  1  0
 15 16  1  0
  5 20  1  0
  9 20  2  0
  7 21  1  0
  8 21  1  0
  6 22  1  0
 17 22  2  0
 20 22  1  0
 23 18  1  1
 19 23  1  0
 10 24  1  0
 11 24  1  0
 12 25  2  0
 17 25  1  0
 21 26  1  1
 23 27  1  0
 13 29  1  0
 14 29  1  0
 18 29  1  0
 28 29  1  0
 24 30  1  1
 28 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
 28 34  1  0
  1 35  1  0
 15 35  1  0
 16 36  1  0
 19 36  1  0
 25 37  1  0
 27 37  1  0
M  END
> <Source_Id>
D01070

> <Synonyms>
Candoxatril (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Candoxatril (JAN/USAN/INN)

> <Canonical_Smiles>
COCCOC[C@@H](CC1(CCCC1)C(=N[C@@H]2CC[C@@H](CC2)C(=O)O)O)C(=O)Oc3ccc4CCCc4c3

> <MMDid>
31046

> <Molecular_Formula>
C29H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.288304

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  8  1  0
  1 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
  2 14  1  0
 10 14  1  0
 11 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
M  END
> <Source_Id>
D01071

> <Synonyms>
Hexobarbital (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexobarbital (JAN/INN)

> <Canonical_Smiles>
CN1C(=O)N=C(O)C(C)(C2=CCCCC2)C1=O

> <MMDid>
31047

> <Molecular_Formula>
C12H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.116093

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 16 21  2  0
 17 21  1  0
 18 22  2  0
 19 22  1  0
 23 20  1  1
 15 24  1  0
 21 25  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 23 30  1  0
 27 30  2  0
 22 31  1  0
 24 32  2  0
 25 33  1  1
 27 34  1  0
 31 35  2  0
 31 36  2  0
 20 37  1  0
 24 37  1  0
M  END
> <Source_Id>
D01072

> <Synonyms>
Chloramphenicol palmitate (JP15/USP)
 Chloromycetin palmitate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloramphenicol palmitate (JP15/USP)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](N=C(O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)N(=O)=O

> <MMDid>
31048

> <Molecular_Formula>
C27H42Cl2N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.24199342

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  2  9  1  0
 10  6  1  1
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 13 14  1  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 11 17  1  1
 16 18  1  0
  9 19  1  0
 12 20  1  1
 17 20  2  0
  3 21  1  0
  8 21  1  0
 11 21  1  0
 13 22  1  1
 14 23  1  1
 17 24  1  0
 15 28  1  1
 18 28  1  0
 16 29  1  1
 25 30  1  0
 26 30  1  0
 27 30  2  0
 29 30  1  0
  4 31  1  0
 18 31  1  1
M  END
> <Source_Id>
D01073

> <Synonyms>
Clindamycin phosphate (JP15/USP)
 Cleocin (TN)
 Dalacin-S (TN)
 Evoclin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clindamycin phosphate (JP15/USP)

> <Canonical_Smiles>
CCC[C@H]1C[C@@H](N(C)C1)C(=N[C@@H](C(C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)O

> <MMDid>
31049

> <Molecular_Formula>
C18H34ClN2O8PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.14620371

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 10  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  1 18  1  0
  2 18  1  0
 13 18  1  0
  3 19  1  0
  4 19  1  0
 11 20  1  0
 19 20  1  0
 13 21  1  0
 15 21  1  0
 16 21  1  0
 12 22  1  1
 14 22  1  0
 19 22  1  0
 14 23  2  0
 15 24  2  0
 17 25  2  0
 17 26  1  0
 16 27  1  1
 18 27  1  0
M  END
> <Source_Id>
D01074

> <Synonyms>
Hetacillin (USAN/INN)
 Versapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hetacillin (USAN/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N3C(=O)[C@@H](NC3(C)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
31050

> <Molecular_Formula>
C19H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.140928

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
 10 12  1  0
 11 12  1  0
  5 13  2  0
  9 13  1  0
  9 14  1  0
 12 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  1
  6 21  2  0
  7 21  1  0
 10 21  1  0
 16 22  1  0
 17 22  1  0
 18 22  1  0
 14 23  1  0
 17 24  2  0
 19 25  2  0
 19 26  1  0
  8 27  1  0
 13 27  1  0
 11 28  1  0
 18 28  1  1
M  CHG  2  21   1  26  -1
M  END
> <Source_Id>
D01075

> <Synonyms>
Cefaloridine (JAN/INN)
 Cephaloridine (USAN)
 CER
 Kefloridin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefaloridine (JAN/INN)

> <Canonical_Smiles>
OC(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)Cc4cccs4

> <MMDid>
31051

> <Molecular_Formula>
C19H17N3O4S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.066049

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  1 16  1  0
 12 16  1  0
 13 16  2  0
 17  2  1  1
 18  3  1  1
 17 18  1  0
 19 14  1  1
 15 19  1  0
 20 12  1  1
 21 14  1  1
 10 22  1  0
 13 23  1  0
 19 24  1  0
 20 25  1  0
 24 25  1  0
 17 26  1  0
 21 26  1  0
 18 27  1  0
 22 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  1
 25 32  1  1
 11 33  1  0
 23 33  1  0
 15 34  1  0
 20 34  1  0
 21 35  1  0
 26 35  1  1
M  END
> <Source_Id>
D01076

> <Synonyms>
Mupirocin (USP/INN)
 Bactroban (TN)
 Centany (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mupirocin (USP/INN)

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H]2CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)O)\C)[C@@H](O)[C@H]2O

> <MMDid>
31052

> <Molecular_Formula>
C26H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.298535

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  1
 18 22  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  CHG  2  19   1  24  -1
M  END
> <Source_Id>
D01077

> <Synonyms>
Atropine methonitrate (JAN/INN)
 Methylatropine nitrate (USAN)
 Ekomine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atropine methonitrate (JAN/INN)

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.[O-]N(=O)=O

> <MMDid>
31053

> <Molecular_Formula>
C18H26N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.179088

$$$$

  SciTegic01210910592D

 58 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 12  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 25  2  1  1
 21 25  1  0
 26  3  1  1
 20 26  1  0
 27  4  1  1
 28  5  1  1
 29  6  1  1
 16 30  1  0
 22 30  2  0
 23 31  2  0
 30 31  1  0
 20 32  1  0
 33 12  1  1
 25 34  1  0
 27 34  1  0
 28 35  1  0
 29 35  1  0
 32 36  1  0
 27 37  1  0
 28 38  1  0
 29 39  1  0
 36 40  1  0
 42  7  1  1
 21 42  1  0
 38 42  1  0
 43  8  1  1
 33 43  1  0
 37 43  1  0
 17 44  2  0
 22 44  1  0
 24 45  2  0
 31 45  1  0
  9 46  1  0
 10 46  1  0
 32 46  1  1
 18 47  1  0
 23 47  1  0
 24 47  1  0
 19 48  1  0
 37 48  1  1
 41 48  1  0
 34 49  2  0
 35 50  2  0
 36 51  1  1
 39 52  2  0
 41 53  2  0
 11 54  1  0
 42 54  1  0
 26 55  1  0
 40 55  1  0
 33 56  1  0
 39 56  1  0
 38 57  1  1
 40 57  1  1
 41 58  1  0
 43 58  1  0
M  END
> <Source_Id>
D01078

> <Synonyms>
Telithromycin (JAN/USAN/INN)
 TEL
 Ketek (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Telithromycin (JAN/USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)C(=O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@](C)(C[C@H](C)C(=O)[C@@H](C)[C@@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC

> <MMDid>
31054

> <Molecular_Formula>
C43H65N5O10

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.473145

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12  8  1  1
  9 12  1  0
  8 13  1  0
 14  9  1  1
 10 15  2  0
 10 16  1  0
 13 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 21  1  0
 15 22  1  0
 19 22  2  0
 18 23  1  0
 19 23  1  0
 20 24  2  0
 21 24  1  0
 18 25  2  0
 20 26  1  0
 20 27  1  0
  1 28  1  0
  2 28  1  0
  3 28  1  0
 14 29  1  0
 25 29  1  0
 26 29  1  0
 27 30  2  0
 11 31  1  0
 28 31  1  0
 15 32  1  0
 17 32  2  0
  4 33  1  0
  5 33  1  0
 16 33  1  0
  6 34  1  0
  7 34  1  0
 21 34  1  1
 17 35  1  0
 22 36  1  0
 23 37  2  0
 24 38  1  0
 25 39  1  0
 26 40  2  0
 27 41  1  0
 29 42  1  1
M  END
> <Source_Id>
D01079

> <Synonyms>
Tigecycline (JAN/USAN)
 Tygacil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tigecycline (JAN/USAN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3Cc4c(cc(N=C(O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)N(C)C

> <MMDid>
31055

> <Molecular_Formula>
C29H39N5O8

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.279865

$$$$

  SciTegic01210910592D

115118  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 14  2  0
 13 15  2  0
 13 17  1  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 11 22  1  0
 16 23  1  0
 35  2  1  1
 24 35  1  0
 36  3  1  1
 37  4  1  1
 25 38  1  0
 31 38  2  0
 17 39  2  0
 38 39  1  0
 18 40  2  0
 19 41  2  0
 40 41  1  0
 20 42  2  0
 39 42  1  0
 43 21  1  1
 44 25  1  1
 45 27  1  1
 46 28  1  1
 47 29  1  1
 48 30  1  1
 49 26  1  1
 50 34  1  1
 26 51  1  0
 40 51  1  0
 27 52  1  0
 22 53  1  0
 33 54  1  0
 32 55  1  0
 24 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 35 60  1  0
 37 61  1  0
 36 62  1  0
 46 63  1  0
 43 64  1  0
 47 65  1  0
 44 66  1  0
 45 67  1  0
 48 68  1  0
 50 69  1  0
 61 70  1  0
 60 71  1  0
 49 72  1  0
 23 73  1  0
 41 74  1  0
 52 75  2  0
 31 76  1  0
 42 76  1  0
 32 77  1  0
 63 77  2  0
 33 78  1  0
 70 78  2  0
 36 79  1  0
 65 79  2  0
 43 80  1  0
 54 80  2  0
 44 81  1  0
 53 81  2  0
 50 82  1  0
 55 82  2  0
 46 83  1  0
 62 83  2  0
 45 84  1  0
 66 84  2  0
 47 85  1  0
 64 85  2  0
 48 86  1  0
 67 86  2  0
 49 87  1  0
 71 87  2  0
 60 88  1  1
 69 88  2  0
 61 89  1  1
 68 89  2  0
 34 90  1  0
 51 91  2  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  2  0
 56 97  1  0
 57 98  2  0
 57 99  1  0
 58100  2  0
 58101  1  0
 59102  2  0
 59103  1  0
 62104  1  0
 63105  1  0
 64106  1  0
 65107  1  0
 66108  1  0
 67109  1  0
 68110  1  0
 69111  1  0
 70112  1  0
 71113  1  0
 72114  2  0
 37115  1  0
 72115  1  0
M  END
> <Source_Id>
D01080

> <Synonyms>
Daptomycin (USAN/INN)
 Cubicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Daptomycin (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCC(=N[C@H](Cc1c[nH]c2ccccc12)C(=N[C@@H](CC(=N)O)C(=N[C@H](CC(=O)O)C(=N[C@@H]3[C@H](C)OC(=O)[C@@H](CC(=O)c4ccccc4N)N=C(O)[C@H](N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H](CC(=O)O)N=C(O)[C@H](C)N=C(O)[C@
@H](CC(=O)O)N=C(O)[C@@H](CCCN)N=C(O)CN=C3O)[C@@H](C)CC(=O)O)O)O)O)O

> <MMDid>
31056

> <Molecular_Formula>
C72H101N17O26

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
17

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1619.710373

$$$$

  SciTegic01210910592D

 13  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  2
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  3   1  -1   2  -1  13   2
M  END
> <Source_Id>
D01081

> <Synonyms>
Zinc sulfate (JP15)
 Zinc sulfate heptahydrate
 Ophthazinc T (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc sulfate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Zn+2].[O-]S(=O)(=O)[O-]

> <MMDid>
31057

> <Molecular_Formula>
H14O11SZn

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.9548326

$$$$

  SciTegic01210910592D

 31 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
 18 19  1  0
 18 21  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 19 25  1  0
 23 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  1
 23 30  1  0
M  CHG  3  13  -1  15  -1  31   2
M  END
> <Source_Id>
D01082

> <Synonyms>
Calcium pantothenate (JP15/USP/INN)
 Calpan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium pantothenate (JP15/USP/INN)

> <Canonical_Smiles>
[Ca+2].CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCC(=O)[O-])[O-]

> <MMDid>
31058

> <Molecular_Formula>
C18H32CaN2O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.1682892

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D01083

> <Synonyms>
Calcium hydroxide (JP15/USP)
 Calkyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium hydroxide (JP15/USP)

> <Canonical_Smiles>
[OH-].[OH-].[Ca+2]

> <MMDid>
31059

> <Molecular_Formula>
CaH2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.9680712

$$$$

  SciTegic01210910592D

 19 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 11  2  0
  9 11  1  0
 10 11  1  0
 12 15  2  0
 13 15  1  0
 14 15  1  0
 16 19  2  0
 17 19  1  0
 18 19  1  0
M  CHG  8   1   2   2   2   3   2   5  -1   6  -1   9  -1  10  -1  13  -1
M  CHG  3  14  -1  17  -1  18  -1
M  END
> <Source_Id>
D01084

> <Synonyms>
Talc (JP15/USP)
 Sclerosol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talc (JP15/USP)

> <Canonical_Smiles>
[Mg+2].[Mg+2].[Mg+2].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-]

> <MMDid>
31060

> <Molecular_Formula>
Mg3O12Si4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
3

> <Al_Count>
0

> <Si_Count>
4

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
684.558994

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 12  1  0
  8 12  1  0
 10 12  2  0
 11 12  2  0
M  END
> <Source_Id>
D01085

> <Synonyms>
Saccharin (JP15/NF)
 Sweeta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saccharin (JP15/NF)

> <Canonical_Smiles>
OC1=NS(=O)(=O)c2ccccc12

> <MMDid>
31061

> <Molecular_Formula>
C7H5NO3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.999015

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  7  1  0
  5  7  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  8  9  2  0
  6 10  2  0
  8 11  1  0
  2 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D01086

> <Synonyms>
Ethyl vanillin (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl vanillin (NF)

> <Canonical_Smiles>
CCOc1cc(C=O)ccc1O

> <MMDid>
31062

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  2  3  1  0
  2  4  2  0
  1  6  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
 12 14  1  0
 13 15  2  0
 14 15  2  0
  4 16  1  0
  9 16  1  0
 10 16  1  0
 10 17  2  0
M  CHG  2  15  -1  18   1
M  END
> <Source_Id>
D01088

> <Synonyms>
Pemirolast potassium (JAN/USAN)
 Alamast (TN)
 Alegysal (TN)
 Pemilaston (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pemirolast potassium (JAN/USAN)

> <Canonical_Smiles>
[K+].CC1=CC=CN2C(=O)C(=CN=C12)C3=NN=[N-]=N3

> <MMDid>
31063

> <Molecular_Formula>
C10H7KN6O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.0318409

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  5 15  2  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
  6 21  2  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 23 24  2  0
 21 25  1  0
 23 26  1  0
 25 26  2  0
 15 27  1  0
 16 27  1  0
 21 27  1  0
 22 28  2  0
  2 29  1  0
 19 29  1  0
  3 30  1  0
 20 30  1  0
  4 31  1  0
 22 31  1  0
 24 32  1  0
 25 32  1  0
M  END
> <Source_Id>
D01090

> <Synonyms>
Pamicogrel (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pamicogrel (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)Cn1cccc1c2nc(c3ccc(OC)cc3)c(s2)c4ccc(OC)cc4

> <MMDid>
31064

> <Molecular_Formula>
C25H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.145679

$$$$

  SciTegic01210910592D

 12  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  7  2  0
  6  7  2  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <Source_Id>
D01091

> <Synonyms>
Sodium thiosulfate (JP15/USP)
 Sodium thiosulfate hydrate
 Detoxol (TN)
 Sulfactol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium thiosulfate (JP15/USP)

> <Canonical_Smiles>
O.O.O.O.O.[Na+].[Na+].[O-]S(=O)(=S)[O-]

> <MMDid>
31065

> <Molecular_Formula>
H10Na2O8S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.961252

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3 10  2  0
  4 11  2  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
 12 14  2  0
 11 15  1  0
  7 16  3  0
  5 17  1  0
  9 17  2  0
  6 18  1  0
  9 18  1  0
 12 18  1  0
  8 19  1  0
 14 19  1  0
 13 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D01092

> <Synonyms>
Lanoconazole (JAN/INN)
 Latoconazole
 Astat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lanoconazole (JAN/INN)

> <Canonical_Smiles>
Clc1ccccc1C2CS\C(=C(\C#N)/n3ccnc3)\S2

> <MMDid>
31066

> <Molecular_Formula>
C14H10ClN3S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.00046671

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  7  2  0
  6  7  1  0
  3  8  2  0
  5  9  2  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  4 13  1  0
  5 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  2  0
M  END
> <Source_Id>
D01094

> <Synonyms>
Pyrrolnitrin (JP15/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrrolnitrin (JP15/USAN/INN)

> <Canonical_Smiles>
Clc1c[nH]cc1c2cccc(Cl)c2N(=O)=O

> <MMDid>
31067

> <Molecular_Formula>
C10H6Cl2N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.98063342

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 12 22  2  0
 13 22  1  0
 18 22  1  0
 14 23  2  0
 15 23  1  0
 19 23  1  0
 16 24  2  0
 17 24  1  0
 20 24  1  0
 25 21  1  1
 25 27  1  0
 26 28  1  0
 27 28  1  0
 26 29  1  0
 26 30  1  1
 18 31  1  0
 21 31  1  0
  2 32  1  0
 29 32  1  0
 19 33  1  0
 25 33  1  0
 20 34  1  0
 28 34  1  1
 27 35  1  1
 29 35  1  0
M  END
> <Source_Id>
D01095

> <Synonyms>
Tribenoside (JAN/USAN/INN)
 Hemocuron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tribenoside (JAN/USAN/INN)

> <Canonical_Smiles>
CCOC1O[C@@H]([C@H](COCc2ccccc2)OCc3ccccc3)[C@@H](OCc4ccccc4)[C@@H]1O

> <MMDid>
31068

> <Molecular_Formula>
C29H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.23554

$$$$

  SciTegic01210910592D

 55 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 35 37  1  0
 36 38  2  0
 39 41  1  0
 40 42  1  0
 43 45  1  0
 44 46  1  0
 33 47  2  0
 34 47  1  0
 35 48  2  0
 36 48  1  0
 37 49  2  0
 38 49  1  0
 47 50  1  0
 48 50  1  0
 49 51  1  0
 39 52  1  0
 40 52  1  0
 43 52  1  0
 41 53  1  0
 42 53  1  0
 50 53  1  0
 44 54  1  0
 45 55  1  0
 46 55  1  0
M  END
> <Source_Id>
D01096

> <Synonyms>
Hydroxyzine pamoate (JP15/USP)
 Atarax-P (TN)
 Vistaril pamoate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxyzine pamoate (JP15/USP)

> <Canonical_Smiles>
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c4cc5ccccc5c(Cc6c(O)c(cc7ccccc67)C(=O)O)c4O

> <MMDid>
31069

> <Molecular_Formula>
C44H43ClN2O8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.27079571

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  8 11  1  0
  5 12  1  0
  7 12  2  0
  8 13  2  0
M  END
> <Source_Id>
D01097

> <Synonyms>
Lazabemide hydrochloride (JAN/USAN)
 Tempium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lazabemide hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.NCCNC(=O)c1ccc(Cl)cn1

> <MMDid>
31070

> <Molecular_Formula>
C8H11Cl2N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.02791742

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  6 12  1  0
 13 14  1  0
  1 17  2  0
 18  2  1  1
  7 19  1  0
  8 19  2  0
  9 20  2  0
 15 20  1  0
 17 20  1  0
 15 21  1  0
 16 21  1  0
 22 10  1  1
 18 22  1  0
 23 11  1  1
 19 23  1  0
 16 24  1  0
 17 24  1  0
  3 25  1  0
  4 25  1  0
 13 25  1  0
 26  5  1  1
 12 26  1  0
 22 26  1  0
 23 26  1  0
 21 27  1  1
 24 28  1  1
 25 29  1  0
 14 30  1  0
 18 30  1  0
M  END
> <Source_Id>
D01098

> <Synonyms>
Maxacalcitol (JAN/USAN/INN)
 Oxarol (TN)
 Prezios (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maxacalcitol (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@@H](OCCC(C)(C)O)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
31071

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 18 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  1 31  1  0
 21 31  2  0
  2 32  1  0
 22 32  2  0
  7 33  2  0
 19 33  1  0
  8 34  2  0
 20 34  1  0
  7 35  1  0
  8 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  2  0
 23 40  1  0
 24 41  2  0
 24 42  1  0
M  END
> <Source_Id>
D01099

> <Synonyms>
Iocarmic acid (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iocarmic acid (JAN/USAN/INN)

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N=C(O)CCCCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NC)O)c2I)O)c(I)c(C(=O)O)c1I

> <MMDid>
31072

> <Molecular_Formula>
C24H20I6N4O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1253.554924

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  4 11  2  0
  7 11  1  0
  6 12  2  0
  9 13  2  0
 10 14  1  0
 13 14  1  0
 12 15  1  0
 13 15  1  0
  8 16  1  0
  7 17  1  0
 15 17  2  0
  8 18  1  0
 14 18  2  0
  9 19  1  0
 10 20  2  0
 16 21  2  0
 16 22  1  0
 11 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D01100

> <Synonyms>
Pirenoxine (JP15/INN)
 Catalin-K (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirenoxine (JP15/INN)

> <Canonical_Smiles>
OC(=O)c1cc(O)c2C3=Nc4ccccc4OC3=CC(=O)c2n1

> <MMDid>
31073

> <Molecular_Formula>
C16H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.043323

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  2  0
  1 13  1  0
 11 14  1  0
 12 15  1  0
  3 16  2  0
  4 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  2  0
 10 19  1  0
  2 20  1  0
 16 20  1  0
 11 21  1  0
 12 21  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 13 24  1  0
 14 24  1  0
 15 24  1  0
 20 25  2  0
 21 26  1  0
M  END
> <Source_Id>
D01101

> <Synonyms>
Bromperidol (JAN/USAN/INN)
 Impromen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromperidol (JAN/USAN/INN)

> <Canonical_Smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3

> <MMDid>
31074

> <Molecular_Formula>
C21H23BrFNO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.0896198

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  3  9  2  0
  4  9  1  0
  2 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  8 12  1  0
  7 13  1  0
 11 13  1  0
 12 14  1  0
 10 15  2  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
  8 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D01102

> <Synonyms>
Esonarimod (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esonarimod (JAN/INN)

> <Canonical_Smiles>
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O

> <MMDid>
31075

> <Molecular_Formula>
C14H16O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.076931

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
 13 14  1  0
  7 15  1  0
  8 16  1  0
  9 19  2  0
 10 19  1  0
 11 20  2  0
 12 20  1  0
 13 21  1  0
 17 21  1  0
 14 22  1  0
 18 22  1  0
 17 23  1  0
 18 23  1  0
 19 25  1  0
 20 25  1  0
 24 25  1  0
 15 26  1  0
 16 26  1  0
 21 26  1  0
 22 26  1  0
 24 27  2  0
 25 28  1  0
 23 29  1  0
 24 29  1  0
M  CHG  2  26   1  30  -1
M  END
> <Source_Id>
D01103

> <Synonyms>
Trospium chloride (JAN/USAN/INN)
 Spasmex (TN)
 Spasmoplex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trospium chloride (JAN/USAN/INN)

> <Canonical_Smiles>
[Cl-].OC(C(=O)OC1CC2CCC(C1)[N+]23CCCC3)(c4ccccc4)c5ccccc5

> <MMDid>
31076

> <Molecular_Formula>
C25H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.19142171

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  7 11  1  0
 12 13  1  0
  1 17  1  0
  2 18  1  0
  8 19  2  0
  9 19  1  0
 15 19  1  0
 10 20  1  0
 14 20  2  0
 11 21  2  0
 14 21  1  0
 12 22  1  0
 16 22  1  0
 17 23  2  0
 18 24  2  0
 25 20  1  1
 23 25  1  0
 24 25  1  0
 23 26  1  0
 24 27  1  0
 17 28  1  0
 18 28  1  0
 13 29  1  0
 15 29  1  0
 16 29  1  0
 21 30  1  0
 26 31  2  0
 27 32  2  0
 30 33  2  0
 30 34  2  0
  3 35  1  0
 26 35  1  0
 22 36  1  1
 27 36  1  0
M  END
> <Source_Id>
D01104

> <Synonyms>
Barnidipine hydrochloride (JAN)
 Hypoca (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barnidipine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)N(=O)=O)C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)C

> <MMDid>
31077

> <Molecular_Formula>
C27H30ClN3O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.18231471

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  2 14  1  0
 12 15  1  0
 13 16  1  0
  1 17  1  0
  4 17  2  0
  5 17  1  0
  6 18  2  0
  7 18  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
  3 21  1  0
 18 21  1  0
 12 22  1  0
 13 22  1  0
 19 22  1  0
 20 23  1  0
 14 24  1  0
 15 24  1  0
 16 24  1  0
 21 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D01105

> <Synonyms>
Moperone hydrochloride (JAN)
 Luvatren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moperone hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2

> <MMDid>
31078

> <Molecular_Formula>
C22H27ClFNO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.17143491

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  1  0
  2 20  1  0
 18 20  1  0
 10 21  2  0
 11 21  1  0
 12 22  2  0
 13 22  1  0
 19 23  1  0
 21 23  1  0
 20 24  1  0
 22 24  1  0
 14 25  1  0
 15 25  1  0
 18 25  1  0
 16 26  1  0
 17 26  1  0
 19 26  1  0
 24 27  2  0
  3 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D01106

> <Synonyms>
Eprazinone hydrochloride (JAN)
 Resplen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eprazinone hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c3ccccc3

> <MMDid>
31079

> <Molecular_Formula>
C24H34Cl2N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.19973342

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 13 11  1  1
 10 15  1  0
 15 12  1  1
 13 15  1  0
 14 15  1  0
 11 16  1  0
  3 17  1  0
  4 17  1  0
 14 17  1  0
 14 18  2  0
M  END
> <Source_Id>
D01107

> <Synonyms>
Milnacipran hydrochloride (JAN)
 Toledomin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milnacipran hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)C(=O)[C@@]1(C[C@H]1CN)c2ccccc2

> <MMDid>
31080

> <Molecular_Formula>
C15H23ClN2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.14989071

$$$$

  SciTegic01210910592D

 13  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D01108

> <Synonyms>
Magnesium sulfate hydrate (JP15)
 Magnesium sulfate (USP)
 Magnesium sulfate heptahydrate
 Conclyte-Mg (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium sulfate hydrate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Mg+2].[O-]S(=O)(=O)[O-]

> <MMDid>
31081

> <Molecular_Formula>
H14MgO11S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.930154

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9  1  1  1
 10  2  1  1
  3 11  1  0
  9 11  1  0
  4 12  1  0
 10 12  1  0
  5 13  1  0
  6 13  1  0
  7 13  1  0
  8 13  1  0
  7 14  1  0
  9 14  1  0
  8 15  1  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
D01109

> <Synonyms>
Exametazime (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Exametazime (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H](NCC(C)(C)CN[C@@H](C)\C(=N\O)\C)\C(=N\O)\C

> <MMDid>
31082

> <Molecular_Formula>
C13H28N4O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.221226

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  2  0
  6  8  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 12 16  2  0
 10 17  2  0
 16 17  1  0
 11 18  2  0
 16 18  1  0
 13 19  2  0
 17 19  1  0
 14 20  2  0
 18 20  1  0
  1 21  1  0
  2 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D01110

> <Synonyms>
Melitracen hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melitracen hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN(C)CCC=C1c2ccccc2C(C)(C)c3ccccc13

> <MMDid>
31083

> <Molecular_Formula>
C21H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.17537671

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
  1 13  1  0
  2 13  1  0
  7 14  2  0
  8 14  1  0
 11 14  1  0
  9 15  1  0
 12 15  1  0
 15 13  1  1
 10 16  1  0
 12 16  1  0
 17 11  1  1
 16 18  1  1
 17 19  1  0
 17 20  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
 19 23  1  0
M  END
> <Source_Id>
D01111

> <Synonyms>
Nateglinide (JAN/USAN/INN)
 Starsis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nateglinide (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)[C@@H]1CCC[C@H](C1)C(=N[C@@H](Cc2ccccc2)C(=O)O)O

> <MMDid>
31084

> <Molecular_Formula>
C19H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.199094

$$$$

  SciTegic01210910592D

 31 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  6  7  2  0
  8 17  1  0
  9 17  1  0
 14 17  1  0
  8 18  1  0
 10 18  1  0
 15 18  1  0
  9 19  1  0
 10 19  1  0
 16 19  1  0
  4 20  1  0
 11 20  2  0
  2 21  2  0
 11 21  1  0
  3 22  2  0
 12 22  1  0
 20 22  1  0
  6 23  1  0
 13 23  2  0
 21 23  1  0
  5 24  1  0
 12 24  2  0
 13 25  1  0
  7 26  1  0
 25 26  2  0
 24 27  1  0
 14 28  1  0
 15 28  1  0
 16 28  1  0
 25 28  1  0
 27 29  1  0
 27 30  2  0
  1 31  1  0
 26 31  1  0
M  END
> <Source_Id>
D01112
DB00210

> <Synonyms>
Adapalene (JAN/USAN/INN)
 Differin (TN)
Adapalene

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Adapalene (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)c5ccc6cc(ccc6c5)C(=O)O

> <MMDid>
31085

> <Molecular_Formula>
C28H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.203845

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  7  8  2  0
  9 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 15  1  0
 14 15  2  0
  8 16  1  0
 14 17  1  0
 16 17  2  0
  9 18  1  0
 10 19  1  0
 15 20  1  0
 18 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 20 24  2  0
 11 25  1  0
 12 25  1  0
 21 25  1  0
 19 26  2  0
 19 27  1  0
 20 28  1  0
 21 29  2  0
  2 30  1  0
 13 30  1  0
M  END
> <Source_Id>
D01113

> <Synonyms>
Loxiglumide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loxiglumide (JAN/INN)

> <Canonical_Smiles>
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)N=C(O)c1ccc(Cl)c(Cl)c1

> <MMDid>
31086

> <Molecular_Formula>
C21H30Cl2N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.15317842

$$$$

  SciTegic01210910592D

 30 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 13  2  0
 11 13  1  0
  4 14  1  0
 10 14  1  0
 11 15  1  0
 16  5  1  1
 17 12  1  1
  6 18  1  0
 19 15  1  1
 16 19  1  0
 15 20  1  1
 21  1  1  1
  7 21  1  0
 13 21  1  0
 22  2  1  1
 12 22  1  0
 16 22  1  0
 23  8  1  1
  9 23  1  0
 22 23  1  0
 17 24  1  0
 19 24  1  0
 21 24  1  0
 14 25  2  0
 18 26  2  0
 20 27  2  0
  3 28  1  0
 20 28  1  0
 17 29  1  0
 24 29  1  1
 18 30  1  0
 23 30  1  0
M  END
> <Source_Id>
D01115

> <Synonyms>
Eplerenone (JAN/USAN/INN)
 Inspra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eplerenone (JAN/USAN/INN)

> <Canonical_Smiles>
COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@H]3C[C@@]5(C)[C@H](CC[C@@]56CCC(=O)O6)[C@@H]14

> <MMDid>
31087

> <Molecular_Formula>
C24H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.20424

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  2  9  1  0
  8  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 12 13  1  0
  9 14  1  0
 12 15  2  0
  3 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D01116

> <Synonyms>
Bucetin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucetin (JAN/INN)

> <Canonical_Smiles>
CCOc1ccc(NC(=O)CC(C)O)cc1

> <MMDid>
31088

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
  6 17  2  0
  7 17  1  0
 16 17  1  0
  8 18  2  0
  9 18  1  0
 11 19  1  0
 12 19  1  0
  4 20  2  0
  5 21  2  0
 20 21  1  0
 10 22  1  0
 18 25  1  0
 13 26  1  0
 23 26  2  0
 20 27  1  0
 24 27  2  0
 22 28  2  0
 23 28  1  0
  1 29  1  0
 19 29  1  0
 23 29  1  0
 14 30  1  0
 15 30  1  0
 24 30  1  0
 16 31  1  0
 21 31  1  0
 24 31  1  0
 22 32  1  0
M  END
> <Source_Id>
D01117

> <Synonyms>
Mizolastine (JAN/INN)
 Mizollen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mizolastine (JAN/INN)

> <Canonical_Smiles>
CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5

> <MMDid>
31089

> <Molecular_Formula>
C24H25FN6O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.2073872

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  3 15  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  2  0
 16 18  1  0
 13 19  2  0
 17 19  1  0
  4 20  1  0
  5 20  1  0
 15 20  1  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
 18 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D01118

> <Synonyms>
Profenamine hydrochloride (JAN)
 Ethopropazine hydrochloride
 Parkin (TN)
 Parsidol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Profenamine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13

> <MMDid>
31090

> <Molecular_Formula>
C19H25ClN2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.14269671

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  6 12  2  0
  7 16  2  0
  8 16  1  0
 10 16  1  0
 17 11  1  1
 15 18  1  0
  9 19  2  0
 13 20  1  0
 20 19  1  1
 14 21  1  0
 18 22  1  0
 17 23  1  0
 17 24  1  0
 18 24  1  1
 13 25  1  0
 14 25  1  0
 22 25  1  0
 21 26  2  0
 21 27  1  0
 22 28  2  0
 23 29  2  0
  2 30  1  0
 23 30  1  0
 12 31  1  0
 19 31  1  0
 15 32  1  0
 20 32  1  0
M  END
> <Source_Id>
D01119

> <Synonyms>
Temocapril hydrochloride (JAN/USAN)
 Acecol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temocapril hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]2CS[C@H](CN(CC(=O)O)C2=O)c3cccs3

> <MMDid>
31091

> <Molecular_Formula>
C23H29ClN2O5S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.12064271

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
M  END
> <Source_Id>
D01120
DB03266

> <Synonyms>
Glutaral (JAN/USP/INN)
 Sonacide (TN)
 Sterihyde L (TN)
Pentanedial

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Glutaral (JAN/USP/INN)

> <Canonical_Smiles>
O=CCCCC=O

> <MMDid>
31092

> <Molecular_Formula>
C5H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.05243

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5 11  2  0
  6 11  1  0
  9 12  1  0
 10 12  2  0
  7 13  2  0
  8 13  1  0
  3 14  2  0
 12 14  1  0
  4 15  2  0
 14 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 16 19  1  0
 13 20  1  0
 15 21  1  0
 17 21  2  0
 16 22  1  0
 18 22  1  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D01121

> <Synonyms>
Rebamipide (JAN/INN)
 Mucosta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rebamipide (JAN/INN)

> <Canonical_Smiles>
OC(=O)C(Cc1cc(O)nc2ccccc12)NC(=O)c3ccc(Cl)cc3

> <MMDid>
31093

> <Molecular_Formula>
C19H15ClN2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.07203571

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  1 14  1  0
  2 14  1  0
 12 14  1  0
  3 15  1  0
  7 16  2  0
  8 16  1  0
 12 16  1  0
  9 17  2  0
 10 17  1  0
 15 17  1  0
  6 18  2  0
 13 18  1  0
 15 19  1  0
 11 20  2  0
 18 20  1  0
 19 21  2  0
 13 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D01122

> <Synonyms>
Ibuprofen piconol (JAN/USAN)
 Staderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibuprofen piconol (JAN/USAN)

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=O)OCc2ccccn2

> <MMDid>
31094

> <Molecular_Formula>
C19H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.172879

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  1 14  1  0
  2 15  1  0
 14 15  2  0
  3 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 17 18  1  0
 13 19  1  0
 16 20  2  0
 18 20  1  0
 14 21  1  0
 16 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  2  0
 19 24  1  0
 21 25  2  0
 22 26  2  0
M  END
> <Source_Id>
D01123

> <Synonyms>
Seratrodast (JAN/USAN/INN)
 Bronica (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seratrodast (JAN/USAN/INN)

> <Canonical_Smiles>
CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2

> <MMDid>
31095

> <Molecular_Formula>
C22H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.18311

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Zn  0  2
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D01124

> <Synonyms>
Zinc undecylenate (JAN/USP)
 Zinc undecylenate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc undecylenate (JAN/USP)

> <Canonical_Smiles>
[Zn+2].[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C

> <MMDid>
31096

> <Molecular_Formula>
C22H38O4Zn

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.2061566

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  8  9  1  0
  7 10  1  0
 11 12  1  0
  6 13  2  0
  4 14  1  0
 17  1  1  1
  6 17  1  0
  2 18  2  0
  5 19  1  0
  7 19  2  0
  8 20  1  0
  9 20  1  0
 10 21  2  0
 15 21  1  0
 18 21  1  0
 15 22  1  0
 16 22  1  0
 23 11  1  1
 17 23  1  0
 24 12  1  1
 19 24  1  0
 13 25  1  0
 20 25  1  0
 16 26  1  0
 18 26  1  0
 27  3  1  1
 14 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  0
 26 30  1  1
M  END
> <Source_Id>
D01125

> <Synonyms>
Calcipotriol (JAN)
 Calcipotriene (USAN)
 Dovonex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcipotriol (JAN)

> <Canonical_Smiles>
C[C@@H](\C=C\C(O)C1CC1)[C@@H]2CC[C@@H]3\C(=C\C=C/4\C[C@H](O)C[C@@H](O)C4=C)\CCC[C@]23C

> <MMDid>
31097

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
M  END
> <Source_Id>
D01126

> <Synonyms>
L-Arginine hydrochloride (JP15)
 Arginine hydrochloride (USP)
 R-gene 10 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Arginine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.N[C@H](CCCNC(=N)N)C(=O)O

> <MMDid>
31098

> <Molecular_Formula>
C6H15ClN4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08835371

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  8  1  0
  7  9  2  0
  7 10  1  0
  7 13  1  0
  6 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  2  0
 15 17  1  0
 16 18  2  0
 15 20  2  0
 16 20  1  0
 19 20  1  0
 17 21  2  0
 18 21  1  0
 19 22  1  0
 21 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D01127

> <Synonyms>
Sulfatolamide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfatolamide (JAN/INN)

> <Canonical_Smiles>
NCc1ccc(cc1)S(=O)(=O)N.Nc2ccc(cc2)S(=O)(=O)NC(=N)S

> <MMDid>
31099

> <Molecular_Formula>
C14H19N5O4S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.059918

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  1  0
  5 14  2  0
  6 14  1  0
  7 15  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
  3 17  2  0
 13 18  1  0
 17 18  1  0
  4 19  2  0
 17 19  1  0
 10 20  1  0
 18 20  2  0
 11 21  1  0
 14 22  1  0
 15 23  1  1
 12 24  1  0
 19 24  1  0
 20 24  1  0
 21 25  2  0
 21 26  1  0
 16 29  1  0
 23 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D01128

> <Synonyms>
Ramatroban (JAN/INN)
 Baynas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ramatroban (JAN/INN)

> <Canonical_Smiles>
OC(=O)CCn1c2CC[C@@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4

> <MMDid>
31100

> <Molecular_Formula>
C21H21FN2O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.1206072

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  9 11  1  0
 12 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 17 18  1  0
 19 20  2  0
 27  1  1  1
 13 27  1  0
  2 28  1  0
 17 28  2  0
 29  3  1  1
 19 29  1  0
  4 30  1  0
 21 30  2  0
 31  5  1  1
 32  6  1  1
 14 33  1  0
 15 33  1  0
 16 34  2  0
 26 34  1  0
 35 18  1  1
 22 35  1  0
 36 22  1  1
 25 36  1  0
 37 21  1  1
 23 38  1  0
 24 39  1  0
 23 40  1  0
 24 41  1  0
 30 42  1  0
 31 43  1  0
 38 43  1  0
 27 44  1  0
 28 44  1  0
 29 45  1  0
 45 33  1  1
 32 46  1  0
 39 46  1  0
 42 47  1  0
 37 48  1  0
 49 20  1  1
 25 49  1  0
 34 50  1  0
 37 50  1  0
 47 50  1  0
 42 51  1  1
 43 52  1  1
 48 53  2  0
 50 54  1  1
  7 55  1  0
 38 55  1  0
  8 56  1  0
 39 56  1  1
 26 57  1  0
 47 57  1  1
 31 58  1  0
 40 58  1  0
 32 59  1  0
 41 59  1  0
 36 60  1  0
 48 60  1  0
 41 61  1  1
 44 61  1  1
 40 62  1  1
 46 62  1  1
 35 63  1  0
 49 63  1  0
 45 64  1  0
 49 64  1  0
M  END
> <Source_Id>
D01129

> <Synonyms>
Doramectin (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doramectin (JAN/USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](O[C@@H]2[C@H](C)\C=C\C=C\3/CO[C@H]4[C@@H](O)C(=C[C@H](C(=O)O[C@@H]5C[C@H](C\C=C\2/C)O[C@@]6(C5)O[C@@H](C7CCCCC7)[C@H](C)C=C6)[C@]34O)C)O[C@H](C)[C@H]1O[C@@H]8CC(OC)[C@H](O)[C@@H](C)O8

> <MMDid>
31101

> <Molecular_Formula>
C50H74O14

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.50786

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  9 18  1  0
 17 18  2  0
  7 19  2  0
 17 20  1  0
  8 21  2  0
 19 21  1  0
 10 22  1  0
 20 22  2  0
  2 23  1  0
 13 23  1  0
 14 23  1  0
 11 24  1  0
 15 24  1  0
 16 24  1  0
 12 25  1  0
 19 25  1  0
 20 25  1  0
  3 26  1  0
 18 26  1  0
 21 27  1  0
 22 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 38 41  1  0
 39 42  2  0
 39 43  1  0
M  END
> <Source_Id>
D01130

> <Synonyms>
Thietylperazine maleate (JAN)
 Thiethylperazine maleate (USP)
 Norzine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thietylperazine maleate (JAN)

> <Canonical_Smiles>
CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
31102

> <Molecular_Formula>
C30H37N3O8S2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.202209

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  6  7  1  0
  2  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  2  0
  8 19  1  0
 15 19  2  0
 16 19  1  0
  7 20  2  0
 17 20  1  0
 18 21  1  0
 15 22  1  0
  9 23  1  0
 21 23  2  0
 10 24  1  0
 22 24  2  0
 11 25  1  0
 12 25  1  0
 16 25  1  0
 21 26  1  0
 14 28  1  0
 20 28  1  0
 13 29  1  0
 22 29  1  0
 17 30  1  0
 18 30  1  0
 27 30  2  0
M  END
> <Source_Id>
D01131

> <Synonyms>
Lafutidine (JAN/INN)
 Protecadin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lafutidine (JAN/INN)

> <Canonical_Smiles>
OC(=NC\C=C/COc1cc(CN2CCCCC2)ccn1)CS(=O)Cc3occc3

> <MMDid>
31103

> <Molecular_Formula>
C22H29N3O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.187878

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  1 11  1  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  1  0
 10 13  2  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 15 16  2  0
  9 17  1  0
 11 18  1  0
 13 18  1  0
 12 19  1  0
 15 20  1  0
 19 20  1  0
 16 21  1  0
 19 21  2  0
 17 22  2  0
 18 23  2  0
 22 23  1  0
 17 24  1  0
  2 25  1  0
 14 25  1  0
M  END
> <Source_Id>
D01133

> <Synonyms>
Pimobendan (JAN/USAN/INN)
 Acardi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimobendan (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)c2nc3cc(ccc3[nH]2)C4=NN=C(O)CC4C

> <MMDid>
31104

> <Molecular_Formula>
C19H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.142976

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
 10 15  1  0
 14 15  2  0
  6 16  2  0
 14 16  1  0
 17  7  1  1
 18  8  1  1
 17 18  1  0
 19 11  1  1
 17 19  1  0
  9 20  1  0
 20 21  1  1
 15 22  1  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
 24  4  1  1
 12 24  1  0
 16 24  1  0
 19 24  1  0
 25  5  1  1
 13 25  1  0
 18 25  1  0
 20 25  1  0
 21 26  2  0
 23 26  1  0
 21 27  1  0
 22 28  2  0
 22 29  1  0
M  END
> <Source_Id>
D01134

> <Synonyms>
Epristeride (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epristeride (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)(C)N=C(O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C=C(CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O

> <MMDid>
31105

> <Molecular_Formula>
C25H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.277344

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
  9 15  1  0
 11 16  1  0
 15 16  1  0
 11 17  2  0
 13 17  1  0
 10 18  1  0
 15 18  2  0
 12 19  1  0
 16 20  2  0
 19 21  2  0
  2 22  1  0
 19 22  1  0
 12 23  1  0
 14 23  1  0
 17 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D01135

> <Synonyms>
Efloxate (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efloxate (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
31106

> <Molecular_Formula>
C19H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.099775

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  6  5  1  1
  3  7  1  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  8 10  2  0
  8 11  1  0
M  END
> <Source_Id>
D01136
DB00302

> <Synonyms>
Tranexamic acid (JP15/USAN/INN)
 Cyklokapron (TN)
 Rikavarin (TN)
 Transamin (TN)
Tranexamic Acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tranexamic acid (JP15/USAN/INN)

> <Canonical_Smiles>
NCC1CCC(CC1)C(=O)O

> <MMDid>
31107

> <Molecular_Formula>
C8H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.110279

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Gd  0  1
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
  1 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 11 19  1  0
  5 20  1  0
  7 20  1  0
 12 20  1  0
  8 21  1  0
  9 21  1  0
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
M  CHG  4  24  -1  26  -1  28  -1  29   3
M  END
> <Source_Id>
D01137
DB00597

> <Synonyms>
Gadoteridol (JAN/USP/INN)
 ProHance (TN)
Gadoteridol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Gadoteridol (JAN/USP/INN)

> <Canonical_Smiles>
[Gd+3].CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1

> <MMDid>
31108

> <Molecular_Formula>
C17H29GdN4O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.127727

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
M  END
> <Source_Id>
D01139

> <Synonyms>
Ammonium chloride (JAN/USP)
 Conclyte-A (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ammonium chloride (JAN/USP)

> <Canonical_Smiles>
N.Cl

> <MMDid>
31109

> <Molecular_Formula>
ClH4N

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
53.00322671

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
 19 20  1  0
 11 23  2  0
 12 23  1  0
 21 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  2  0
 16 25  1  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
 22 26  1  0
  4 27  1  0
  5 27  1  0
 22 27  1  0
 24 27  1  0
  6 28  1  0
  7 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  0
 19 29  1  0
 20 30  1  0
 25 30  1  0
M  CHG  2  28   1  31  -1
M  END
> <Source_Id>
D01140

> <Synonyms>
Benzethonium chloride (JP15/USP/INN)
 Hyamine (TN)
 Microklenz (TN)
 Neostelin green (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzethonium chloride (JP15/USP/INN)

> <Canonical_Smiles>
[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1

> <MMDid>
31110

> <Molecular_Formula>
C27H42ClNO2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.29040671

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 13  1  0
 10 14  1  0
 12 14  2  0
 11 15  2  0
 12 15  1  0
 10 16  1  0
  1 19  1  0
 11 19  1  0
  2 20  1  0
 12 20  1  0
  9 21  1  0
 16 21  1  0
 17 21  2  0
 18 21  2  0
M  END
> <Source_Id>
D01142

> <Synonyms>
Sulfadimethoxine (JAN/USP)
 Abcid (TN)
 Agribon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfadimethoxine (JAN/USP)

> <Canonical_Smiles>
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1

> <MMDid>
31111

> <Molecular_Formula>
C12H14N4O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.073577

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  1 12  1  0
 11 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 10 17  2  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 12 18  1  0
 11 19  1  0
 13 19  1  0
 16 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D01143

> <Synonyms>
Isothipendyl hydrochloride (JAN)
 Andantol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isothipendyl hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(CN1c2ccccc2Sc3cccnc13)N(C)C

> <MMDid>
31112

> <Molecular_Formula>
C16H20ClN3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.10664571

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  1 10  1  0
 11  2  1  1
  7 12  2  0
  7 13  1  0
  8 14  2  0
 12 14  1  0
  8 15  1  0
 13 15  2  0
  9 16  1  0
 10 16  2  0
 12 18  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 13 22  1  0
  3 23  1  0
  4 23  1  0
  9 23  1  0
  5 24  1  0
  6 24  1  0
 15 24  1  0
 11 25  1  0
 14 25  1  0
 19 25  1  0
 18 26  2  0
 20 27  2  0
 20 28  1  0
 21 29  2  0
 10 30  1  0
 21 30  1  0
 16 31  1  0
 21 31  1  0
 11 32  1  0
 19 32  1  0
M  END
> <Source_Id>
D01144

> <Synonyms>
Prulifloxacin (JAN/INN)
 PUFX
 Sword (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prulifloxacin (JAN/INN)

> <Canonical_Smiles>
C[C@@H]1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4

> <MMDid>
31113

> <Molecular_Formula>
C21H20FN3O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.1056862

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
  1 20  1  0
  2 20  1  0
  3 21  1  0
 11 22  2  0
 12 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  1  0
 17 24  2  0
 16 25  2  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 21 27  2  0
 24 28  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 23 30  1  0
 29 31  2  0
 27 32  1  0
 29 33  1  0
 31 34  1  0
 21 35  1  0
 31 35  1  0
 18 36  1  0
 19 36  1  0
 30 36  1  0
 25 37  1  0
 32 38  2  0
 33 39  2  0
 37 40  2  0
 37 41  2  0
 20 42  1  0
 32 42  1  0
 26 43  1  0
 33 43  1  0
M  END
> <Source_Id>
D01145

> <Synonyms>
Azelnidipine (JAN/INN)
 Calblock (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azelnidipine (JAN/INN)

> <Canonical_Smiles>
CC(C)OC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC3CN(C3)C(c4ccccc4)c5ccccc5)N

> <MMDid>
31114

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.247836

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
  8 15  2  0
 12 15  1  0
  7 16  1  0
 13 16  2  0
 12 17  1  0
 14 17  1  0
 10 18  2  0
 14 18  1  0
 13 19  1  0
 10 20  1  0
 17 21  2  0
  9 24  1  0
 15 24  1  0
 11 25  1  0
 16 25  1  0
  1 26  1  0
 19 26  1  0
 22 26  2  0
 23 26  2  0
M  END
> <Source_Id>
D01146

> <Synonyms>
Iguratimod (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iguratimod (JAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)Nc1cc2OC=C(N=CO)C(=O)c2cc1Oc3ccccc3

> <MMDid>
31115

> <Molecular_Formula>
C17H14N2O6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.057259

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  1 10  1  0
  2 10  1  0
  4 11  1  0
  5 11  1  0
  3 12  1  0
  8 13  2  0
  9 14  2  0
  8 15  1  0
 12 16  2  0
 13 16  1  0
 12 17  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
  6 21  1  0
  7 21  1  0
 17 21  1  0
  9 22  1  0
 10 22  1  0
 16 22  1  0
 11 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D01147

> <Synonyms>
Nadifloxacin (JAN/INN)
 NDFX
 Acuatim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nadifloxacin (JAN/INN)

> <Canonical_Smiles>
CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O

> <MMDid>
31116

> <Molecular_Formula>
C19H21FN2O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.1485362

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
 13 14  1  0
  1 16  1  0
  2 16  1  0
  3 17  1  0
  4 17  1  0
  5 18  1  0
 11 18  1  0
 15 18  2  0
  9 19  2  0
 10 19  1  0
 20 13  1  1
 19 20  1  0
 15 21  1  0
 20 21  1  0
 12 22  1  0
 21 22  2  0
 14 23  1  0
 16 23  1  0
 17 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 25 29  1  1
 26 30  1  1
 27 31  2  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
M  END
> <Source_Id>
D01148

> <Synonyms>
Tolterodine tartrate (JAN/USAN)
 Detrol (TN)
 Detrusitol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolterodine tartrate (JAN/USAN)

> <Canonical_Smiles>
CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31117

> <Molecular_Formula>
C26H37NO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.257004

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  6 13  1  0
 14 15  1  0
  4 16  1  0
  5 16  1  0
  6 16  1  0
 17  9  1  1
 18 14  1  1
 17 18  1  0
 19  7  1  1
 18 19  1  0
  8 20  1  0
 17 20  1  0
 21 10  1  1
 19 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 20 25  2  0
 22 25  1  0
 26  1  1  1
 15 26  1  0
 21 26  1  0
 23 26  1  0
 22 27  2  0
 24 28  2  0
 25 29  1  0
 23 30  1  1
 24 30  1  0
M  END
> <Source_Id>
D01149

> <Synonyms>
Oxabolone cipionate (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxabolone cipionate (JAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@@H]34)[C@H]1CC[C@H]2OC(=O)CCC5CCCC5

> <MMDid>
31118

> <Molecular_Formula>
C26H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.27701

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  7  1  0
  6  7  1  0
  7  8  1  0
  4 10  1  0
  5 10  1  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
  9 11  2  0
  8 12  2  0
  9 13  1  0
M  END
> <Source_Id>
D01150

> <Synonyms>
Methyprylon (JAN/INN)
 Noludar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyprylon (JAN/INN)

> <Canonical_Smiles>
CCC1(CC)C(=NCC(C)C1=O)O

> <MMDid>
31119

> <Molecular_Formula>
C10H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.125929

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
 10 14  2  0
 11 15  1  0
 14 15  1  0
 13 16  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 14 18  1  0
 16 19  1  0
 12 21  1  0
 17 22  1  0
 20 23  2  0
 10 24  1  0
 13 24  1  0
 18 25  2  0
 19 26  2  0
 20 27  1  0
  4 28  1  0
 18 28  1  0
  8 29  1  0
 20 29  1  0
  9 30  1  0
 19 30  1  0
M  END
> <Source_Id>
D01151

> <Synonyms>
Lemildipine (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lemildipine (JAN/INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC(C)C)COC(=N)O

> <MMDid>
31120

> <Molecular_Formula>
C20H22Cl2N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.08549342

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  7  1  1  1
  6  7  1  0
  4  8  2  0
  5  9  2  0
  4 10  1  0
 10 11  2  0
  8 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 14  2  0
  9 15  1  0
  2 16  1  0
  3 16  1  0
 11 16  1  0
 10 17  1  0
 16 18  1  0
  5 19  1  0
  7 19  1  0
 12 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  6 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D01153

> <Synonyms>
Pazufloxacin (JAN/INN)
 PZFX

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pazufloxacin (JAN/INN)

> <Canonical_Smiles>
C[C@@H]1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2C4(N)CC4

> <MMDid>
31121

> <Molecular_Formula>
C16H15FN2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.1015862

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  9  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  2  0
  5 13  1  0
  8 13  2  0
  2 14  1  0
  7 14  1  1
  8 14  1  0
  3 15  1  0
  6 16  1  1
  8 17  1  0
  4 18  1  0
  7 18  1  0
M  END
> <Source_Id>
D01155

> <Synonyms>
Gemcitabine hydrochloride (JAN/USAN)
 Gemzar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemcitabine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.OC[C@@H]1O[C@H](N2C=CC(=N)N=C2O)C(F)(F)[C@H]1O

> <MMDid>
31122

> <Molecular_Formula>
C9H12ClF2N3O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.04844111

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  1  0
  9 10  2  0
 15  2  1  1
 11 15  1  0
  7 16  1  0
 12 16  2  0
  9 17  1  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 14 21  1  0
  6 22  1  0
 23  3  1  1
 10 23  1  0
 16 23  1  0
 24  4  1  1
 13 24  1  0
 19 24  1  0
 18 25  1  0
 20 25  1  0
 23 25  1  0
 15 26  1  0
 21 26  1  0
 24 26  1  0
 25 27  1  1
 17 28  2  0
 20 29  1  1
 21 30  2  0
 22 31  2  0
  5 32  1  0
 14 32  1  0
 22 33  1  0
 26 33  1  1
M  END
> <Source_Id>
D01156

> <Synonyms>
Amelometasone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amelometasone (JAN/INN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)COC

> <MMDid>
31123

> <Molecular_Formula>
C26H35FO6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.2417682

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 10  1  0
  9 11  2  0
 11 12  1  0
 10 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 19 20  2  0
 11 21  1  0
 19 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
  1 25  1  0
  5 25  1  0
  6 25  1  0
  7 25  1  0
 15 26  1  0
 16 27  2  0
 18 28  2  0
 18 29  1  0
  2 30  1  0
 23 30  1  0
  8 31  1  0
 17 31  1  1
  9 32  1  0
 19 32  1  0
M  CHG  2  25   1  29  -1
M  END
> <Source_Id>
D01157

> <Synonyms>
Cefepime dihydrochloride (JP15)
 Cefepime hydrochloride (USP)
 CFPM
 Maxipime (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefepime dihydrochloride (JP15)

> <Canonical_Smiles>
O.Cl.Cl.CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCCC3)O)\C4=CSC(=N)N4

> <MMDid>
31124

> <Molecular_Formula>
C19H28Cl2N6O6S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.08888142

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 12  4  1  1
 10 12  1  0
 13  5  1  1
 14  6  1  1
 13 14  1  0
 15  7  1  1
 13 15  1  0
 10 16  1  0
 11 17  1  0
 16 17  1  0
 18  1  1  1
 11 18  1  0
 12 18  1  0
 14 18  1  0
 19  2  1  1
  8 19  1  0
 15 19  1  0
 20  3  1  1
  9 20  1  0
 19 20  1  0
 16 21  2  0
 17 22  2  0
 20 23  1  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D01158

> <Synonyms>
Furazabol (JAN/INN)
 Miotolan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furazabol (JAN/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nonc5C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
31125

> <Molecular_Formula>
C20H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.230728

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
  2 17  1  0
  8 18  1  0
 16 18  2  0
  9 19  1  0
 16 19  1  0
 20 11  1  1
 18 20  1  0
 21 12  1  1
 20 21  1  0
 22 10  1  1
 21 22  1  0
 23 13  1  1
 22 23  1  0
  7 24  1  0
 25  3  1  1
 14 25  1  0
 23 25  1  0
 15 26  1  0
 17 26  1  0
 25 26  1  0
 17 27  2  0
 19 28  2  0
 24 29  2  0
 24 30  1  0
 26 30  1  1
M  END
> <Source_Id>
D01159

> <Synonyms>
Gestonorone caproate (JAN/USAN)
 Depostat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gestonorone caproate (JAN/USAN)

> <Canonical_Smiles>
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
31126

> <Molecular_Formula>
C26H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.27701

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
 17 18  2  0
 11 24  2  0
 12 24  1  0
 19 24  1  0
 13 25  2  0
 17 25  1  0
 26 14  1  1
 20 26  1  0
 27 15  1  1
 22 27  1  0
 26 27  1  0
 16 28  2  0
 25 28  1  0
 18 29  1  0
 30 19  1  1
 31 21  1  1
 20 32  1  0
 23 33  1  0
 30 33  1  0
 21 34  1  0
 29 35  1  0
 31 36  1  0
 32 37  1  1
  1 38  1  0
  2 38  1  0
  3 38  1  0
 34 39  2  0
 28 40  1  0
 29 40  2  0
 30 41  1  0
 36 41  2  0
 31 42  1  0
 35 42  1  0
 37 43  2  0
 38 43  1  0
 22 44  1  0
 23 44  1  0
 32 44  1  0
 33 45  1  1
 34 46  1  0
 35 47  2  0
 36 48  1  0
 37 49  1  0
 50 54  1  0
 51 54  1  0
 52 54  2  0
 53 54  2  0
M  END
> <Source_Id>
D01160

> <Synonyms>
Saquinavir mesilate (JAN)
 Saquinavir mesylate (USP)
 Invirase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saquinavir mesilate (JAN)

> <Canonical_Smiles>
CC(C)(C)N=C(O)[C@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@@H](Cc3ccccc3)N=C(O)[C@@H](CC(=N)O)NC(=O)c4ccc5ccccc5n4.CS(=O)(=O)O

> <MMDid>
31127

> <Molecular_Formula>
C39H54N6O8S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.372385

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 10  1  0
 11 12  1  0
 13 14  1  0
  9 16  1  0
 15 17  1  0
  8 18  1  0
  9 19  1  0
 22 10  1  1
 20 22  1  0
 20 23  1  0
 21 23  2  0
 11 24  2  0
 21 24  1  0
 12 25  2  0
 23 25  1  0
 26 15  1  1
 25 26  1  0
 27 13  1  1
 14 28  1  0
 29 22  1  1
 26 29  1  0
 27 29  1  0
 30  1  1  1
 17 30  1  0
 27 30  1  0
 28 30  1  0
 16 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  1  0
 32 37  1  0
 24 38  1  0
 28 39  1  1
 18 41  1  0
 19 41  1  0
 40 41  2  0
M  END
> <Source_Id>
D01161

> <Synonyms>
Fulvestrant (JAN/USAN/INN)
 Faslodex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fulvestrant (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]([C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@H]1CC[C@H]2O

> <MMDid>
31128

> <Molecular_Formula>
C32H47F5O3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.316607

$$$$

  SciTegic01210910592D

106116  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  9 23  1  0
 20 23  2  0
 11 24  1  0
 22 24  2  0
 12 25  1  0
 21 25  1  0
 10 26  2  0
 13 27  2  0
 16 28  1  0
 21 28  2  0
 17 29  1  0
 20 29  1  0
 19 30  1  0
 22 30  1  0
 16 31  2  0
 23 31  1  0
 18 32  2  0
 24 32  1  0
 18 33  1  0
 25 33  2  0
 17 34  2  0
 27 34  1  0
 19 35  2  0
 14 36  1  0
 15 37  1  0
 26 38  1  0
 26 39  1  0
 38 40  1  1
 41  5  1  1
 27 41  1  0
 35 41  1  0
 38 41  1  0
 29 42  2  0
 31 42  1  0
 28 43  1  0
 33 43  1  0
 30 44  2  0
 32 44  1  0
 34 45  1  0
 35 45  1  0
 36 46  2  0
 36 47  1  0
 37 48  2  0
 39 49  2  0
 40 50  2  0
  6 51  1  0
 37 51  1  0
  7 52  1  0
 39 52  1  0
  8 53  1  0
 40 53  1  0
 54 62  2  0
 63 66  1  0
 64 67  1  0
 65 68  1  0
 55 73  1  0
 56 74  1  0
 57 75  1  0
 62 76  1  0
 73 76  2  0
 64 77  1  0
 74 77  1  0
 65 78  1  0
 75 78  2  0
 63 79  2  0
 66 80  2  0
 69 81  1  0
 74 81  2  0
 70 82  1  0
 73 82  1  0
 72 83  1  0
 75 83  1  0
 69 84  2  0
 76 84  1  0
 71 85  1  0
 77 85  2  0
 71 86  2  0
 78 86  1  0
 70 87  2  0
 80 87  1  0
 72 88  2  0
 67 89  1  0
 68 90  1  0
 79 91  1  0
 79 92  1  0
 91 93  1  1
 94 58  1  1
 80 94  1  0
 88 94  1  0
 91 94  1  0
 82 95  2  0
 84 95  1  0
 81 96  1  0
 85 96  1  0
 83 97  2  0
 86 97  1  0
 87 98  1  0
 88 98  1  0
 89 99  2  0
 89100  1  0
 90101  2  0
 92102  2  0
 93103  2  0
 59104  1  0
 90104  1  0
 60105  1  0
 92105  1  0
 61106  1  0
 93106  1  0
M  END
> <Source_Id>
D01162

> <Synonyms>
Verteporfin (JAN/USAN/INN)
 Visudyne (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Verteporfin (JAN/USAN/INN)

> <Canonical_Smiles>
COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(C=C)c4C)C6=CC=C([C@H](C(=O)OC)[C@@]36C)C(=O)OC.COC(=O)CCc7c(C)c8cc9nc(cc%10[nH]c(cc%11nc(cc7[nH]8)C(=C%11C)CCC(=O)O)[C@]%12(C)[C@@H](C(
=O)OC)C(=CC=C%10%12)C(=O)OC)c(C)c9C=C

> <MMDid>
31129

> <Molecular_Formula>
C82H84N8O16

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
82

> <N_Count>
8

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1436.600532

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
 11  1  1  1
 10 11  1  0
  7 12  1  0
  8 12  2  0
  6 13  1  0
  9 13  1  0
  4 14  1  0
  6 15  2  0
 14 15  1  0
  5 16  2  0
 17  7  1  1
 15 17  1  0
 12 18  1  0
 14 18  2  0
 16 18  1  0
 13 19  1  1
  8 20  1  0
 16 20  1  0
 11 21  1  0
 19 21  2  0
  2 22  1  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 19 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
M  END
> <Source_Id>
D01163

> <Synonyms>
Ergometrine maleate (JP15)
 Ergonovine maleate (USP)
 Ergometrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ergometrine maleate (JP15)

> <Canonical_Smiles>
C[C@H](CO)N=C(O)[C@@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(=O)\C=C/C(=O)O

> <MMDid>
31130

> <Molecular_Formula>
C23H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.189987

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  8  2  0
  7  9  1  0
  1 10  1  0
 11 13  1  0
 12 14  1  0
  2 15  1  0
  6 17  1  0
  7 17  1  0
  8 18  1  0
 16 18  2  0
  4 19  1  0
 16 20  1  0
 17 20  2  0
  5 21  2  0
  9 22  1  0
 19 23  2  0
 21 23  1  0
 19 24  1  0
 23 25  1  0
 20 26  1  0
 22 26  2  0
 10 27  1  0
 11 27  1  0
 12 27  1  0
 13 28  1  0
 14 28  1  0
 21 28  1  0
 22 29  1  0
 15 30  1  0
 18 30  1  0
M  END
> <Source_Id>
D01164

> <Synonyms>
Aripiprazole (JAN/USAN/INN)
 Abilify (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aripiprazole (JAN/USAN/INN)

> <Canonical_Smiles>
OC1=Nc2cc(OCCCCN3CCN(CC3)c4cccc(Cl)c4Cl)ccc2CC1

> <MMDid>
31131

> <Molecular_Formula>
C23H27Cl2N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.14803242

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  1  0
 16 19  1  0
 17 20  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 21 23  2  0
 19 24  1  0
 21 24  1  0
M  END
> <Source_Id>
D01165

> <Synonyms>
Piperidolate hydrochloride (JAN)
 Dactil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperidolate hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3

> <MMDid>
31132

> <Molecular_Formula>
C21H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.16520671

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  7 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Source_Id>
D01166

> <Synonyms>
Mafenide acetate (JAN/USP)
 Sulfamylon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mafenide acetate (JAN/USP)

> <Canonical_Smiles>
CC(=O)O.NCc1ccc(cc1)S(=O)(=O)N

> <MMDid>
31133

> <Molecular_Formula>
C9H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.067429

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 O   0  0
M  END
> <Source_Id>
D01167

> <Synonyms>
Magnesium oxide (JP15/USP)
 Magmitt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium oxide (JP15/USP)

> <Canonical_Smiles>
O.[Mg]

> <MMDid>
31134

> <Molecular_Formula>
H2MgO

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.915033

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D01168

> <Synonyms>
Potassium hydroxide (JP15/NF)
 Potassium hydroxide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium hydroxide (JP15/NF)

> <Canonical_Smiles>
[OH-].[K+]

> <MMDid>
31135

> <Molecular_Formula>
HKO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
55.9664469

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  0
M  END
> <Source_Id>
D01170

> <Synonyms>
Zinc oxide (JP15/USP)
 Zinc oxide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc oxide (JP15/USP)

> <Canonical_Smiles>
O.[Zn]

> <MMDid>
31136

> <Molecular_Formula>
H2OZn

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
81.9397116

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 13  1  0
 12 14  2  0
  5 15  1  0
 16 18  1  0
 17 19  1  0
  6 21  2  0
 20 21  1  0
 11 22  2  0
 12 22  1  0
 13 23  2  0
 14 23  1  0
  7 24  2  0
 21 24  1  0
  8 25  2  0
  9 26  2  0
 25 26  1  0
 10 27  1  0
 24 28  1  0
 25 28  1  0
 22 29  1  0
 27 30  2  0
 28 30  1  0
 15 31  1  0
 16 31  1  0
 17 31  1  0
 18 32  1  0
 19 32  1  0
 23 32  1  0
 27 33  1  0
 20 34  1  0
 26 34  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 38 42  1  0
M  END
> <Source_Id>
D01171

> <Synonyms>
Monatepil maleate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Monatepil maleate (JAN/USAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.OC(=NC1c2ccccc2CSc3ccccc13)CCCN4CCN(CC4)c5ccc(F)cc5

> <MMDid>
31137

> <Molecular_Formula>
C32H34FN3O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.2203212

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 16 19  1  0
 17 19  1  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D01172

> <Synonyms>
Diphenylpyraline hydrochloride (JAN)
 Hispril (TN)
 Vena (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenylpyraline hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

> <MMDid>
31138

> <Molecular_Formula>
C19H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.15464171

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  6 10  2  0
  8 11  2  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
 15 16  1  0
  1 18  1  0
  2 19  1  0
  9 20  2  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 17 21  2  0
 13 22  2  0
 17 22  1  0
 18 23  2  0
 19 24  2  0
 21 25  1  0
 23 25  1  0
 24 25  1  0
 23 26  1  0
 24 27  1  0
 18 28  1  0
 19 28  1  0
 22 29  1  0
 26 30  2  0
 27 31  2  0
 29 32  2  0
 29 33  2  0
  3 34  1  0
 15 34  1  0
 14 35  1  0
 26 35  1  0
 16 36  1  0
 27 36  1  0
M  END
> <Source_Id>
D01173

> <Synonyms>
Cilnidipine (JAN/INN)
 Atelec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilnidipine (JAN/INN)

> <Canonical_Smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC\C=C\c3ccccc3)C

> <MMDid>
31139

> <Molecular_Formula>
C27H28N2O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.189653

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  5  6  1  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  3  9  1  0
  7  9  1  0
  8 10  2  0
  4 11  1  0
  8 11  1  0
M  CHG  2   9   1  12  -1
M  END
> <Source_Id>
D01175

> <Synonyms>
Carpronium chloride (JAN/INN)
 Actinamin (TN)
 Furozin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carpronium chloride (JAN/INN)

> <Canonical_Smiles>
[Cl-].COC(=O)CCC[N+](C)(C)C

> <MMDid>
31140

> <Molecular_Formula>
C8H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.10260671

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
  7 20  1  0
 17 21  2  0
 18 21  1  0
 20 21  1  0
  8 22  1  0
 20 22  2  0
 17 23  1  0
 19 24  1  0
 22 25  1  0
 23 25  2  0
  2 26  1  0
 13 26  1  0
 14 26  1  0
 15 27  1  0
 16 27  1  0
 23 27  1  0
M  END
> <Source_Id>
D01176

> <Synonyms>
Blonanserin (JAN/INN)
 AD 5423

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Blonanserin (JAN/INN)

> <Canonical_Smiles>
CCN1CCN(CC1)c2cc(c3CCCCCCc3n2)c4ccc(F)cc4

> <MMDid>
31141

> <Molecular_Formula>
C23H30FN3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.2423752

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  8 16  2  0
  9 16  1  0
  4 17  1  0
 10 18  1  0
 11 20  1  0
 12 20  1  0
 19 20  1  0
 13 21  1  0
 14 21  1  0
 15 21  1  0
 16 22  1  0
 17 22  1  0
 20 22  1  0
 17 23  2  0
 18 24  2  0
 19 25  2  0
  2 26  1  0
 18 26  1  0
  3 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D01177

> <Synonyms>
Remifentanil hydrochloride (JAN/USAN)
 Ultiva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Remifentanil hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)OC)CC2)C(=O)OC

> <MMDid>
31142

> <Molecular_Formula>
C20H29ClN2O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.17650071

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  2 17  1  0
  3 17  1  0
 12 17  1  0
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  9 24  1  0
 10 24  1  0
 15 25  1  1
 17 25  1  0
M  CHG  2  20  -1  26   1
M  END
> <Source_Id>
D01178

> <Synonyms>
Phenethicillin potassium (JP15)
 Pheneticillin potassium
 Syncillin (TN)
 Synthepen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenethicillin potassium (JP15)

> <Canonical_Smiles>
[K+].CC(Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
31143

> <Molecular_Formula>
C17H19KN2O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.0651759

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  6  1  0
  4  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 12  1  0
  5 13  2  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 17 11  1  1
 10 18  2  0
 17 18  1  0
  1 19  1  0
 12 19  1  0
 16 20  1  0
 17 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D01179

> <Synonyms>
Duloxetine hydrochloride (JAN/USAN)
 Cymbalta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Duloxetine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CNCC[C@@H](Oc1cccc2ccccc12)c3cccs3

> <MMDid>
31144

> <Molecular_Formula>
C18H20ClNOS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.09541271

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 10 11  1  0
 12  5  1  1
 13  3  1  1
 12 13  1  0
 14  6  1  1
 12 14  1  0
  4 15  1  0
 11 16  2  0
 16 17  1  0
 18  1  1  1
  7 18  1  0
 13 18  1  0
 15 18  1  0
 19  2  1  1
  9 19  1  0
 14 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
 10 21  3  0
 15 22  1  1
 16 23  1  0
 17 24  1  1
 20 24  1  0
M  END
> <Source_Id>
D01180

> <Synonyms>
Trilostane (JAN/USAN)
 Desopan (TN)
 Modrenal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trilostane (JAN/USAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC[C@@]45O[C@H]4C(=C(C[C@]35C)C#N)O)[C@H]1CC[C@H]2O

> <MMDid>
31145

> <Molecular_Formula>
C20H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.199094

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  9  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  4 11  1  0
  8 11  1  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 17  1  0
  9 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 24  2  0
  1 25  1  0
  3 25  1  0
 19 25  1  0
  2 26  1  0
  4 26  1  0
 20 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 18 33  1  0
 19 34  2  0
 20 35  2  0
M  END
> <Source_Id>
D01181

> <Synonyms>
Iobitridol (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iobitridol (JAN/INN)

> <Canonical_Smiles>
CN(CC(O)CO)C(=O)c1c(I)c(N=C(O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I

> <MMDid>
31146

> <Molecular_Formula>
C20H28I3N3O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.895961

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
  8 13  2  0
 10 14  1  0
 11 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
 11 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D01182

> <Synonyms>
Alprenolol hydrochloride (JP15/USAN)
 Regletin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alprenolol hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1ccccc1CC=C

> <MMDid>
31147

> <Molecular_Formula>
C15H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.14955671

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1  9  1  0
  8  9  2  0
  6 10  2  0
  8 10  1  0
  4 11  2  0
  7 12  2  0
  9 12  1  0
  5 13  2  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 10 16  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
D01183

> <Synonyms>
Tolfenamic acid (JAN/INN)
 Clotam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolfenamic acid (JAN/INN)

> <Canonical_Smiles>
Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl

> <MMDid>
31148

> <Molecular_Formula>
C14H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.05565671

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
 13 19  2  0
 14 19  1  0
  7 20  1  0
 10 20  1  0
  9 21  1  0
 16 21  2  0
  8 22  1  0
 19 23  1  0
 23 24  2  0
 13 25  1  0
 17 25  2  0
 17 26  1  0
 23 26  1  0
 14 27  1  0
 15 27  1  0
 16 27  1  0
 11 28  1  0
 15 29  2  0
 18 30  2  0
 22 31  2  0
  4 32  1  0
 22 32  1  0
 12 33  1  0
 18 34  1  0
 20 34  1  0
 21 35  1  0
 33 35  1  0
M  END
> <Source_Id>
D01184

> <Synonyms>
Octotiamine (JAN/INN)
 Neuvita (TN)
 Puroffit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octotiamine (JAN/INN)

> <Canonical_Smiles>
COC(=O)CCCCC(CCSS\C(=C(/C)\N(CC1=CN=C(C)NC1=N)C=O)\CCO)SC(=O)C

> <MMDid>
31149

> <Molecular_Formula>
C23H36N4O5S3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.184784

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  4  7  2  0
  1 10  1  0
  4 11  1  0
  8 11  2  0
 10 11  1  0
  5 12  1  0
  9 12  2  0
  6 13  1  0
  8 14  1  0
  7 15  1  0
 14 15  2  0
  9 16  1  0
 13 16  2  0
 10 17  1  0
  2 18  1  0
 13 18  1  0
 14 18  1  0
 17 19  2  0
 17 20  1  0
  3 21  1  0
 12 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D01185

> <Synonyms>
Protizinic acid (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Protizinic acid (JAN/INN)

> <Canonical_Smiles>
COc1ccc2N(C)c3cc(ccc3Sc2c1)C(C)C(=O)O

> <MMDid>
31150

> <Molecular_Formula>
C17H17NO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.092915

$$$$

  SciTegic01210910592D

 44 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  8 19  1  0
 10 20  1  0
  1 21  1  0
 12 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 22 27  2  0
 17 28  1  0
 23 28  2  0
 18 29  1  0
 21 29  1  0
 19 30  1  0
 24 30  1  0
 20 31  1  0
 25 31  1  0
 21 32  2  0
 22 33  1  0
 23 34  1  0
 24 35  2  0
 25 36  2  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
 40 44  1  0
 41 44  1  0
 42 44  2  0
 43 44  2  0
M  END
> <Source_Id>
D01186

> <Synonyms>
Deferoxamine mesilate (JP15)
 Deferoxamine mesylate (USP)
 Desferal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deferoxamine mesilate (JP15)

> <Canonical_Smiles>
CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O

> <MMDid>
31151

> <Molecular_Formula>
C26H52N6O11S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.34148

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  8  1  0
M  END
> <Source_Id>
D01187

> <Synonyms>
Betazole hydrochloride (JAN)
 Histalog (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betazole hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.NCCc1cc[nH]n1

> <MMDid>
31152

> <Molecular_Formula>
C5H11Cl2N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.03300242

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  9 10  1  0
 16  2  1  1
  6 16  1  0
 11 16  1  0
 17  9  1  1
 12 17  1  0
 13 17  1  0
 18 12  1  1
 14 18  1  0
  7 19  1  0
 11 19  1  0
 20  8  1  1
 21 13  1  1
 18 21  1  0
 20 21  1  0
 14 22  1  0
 20 22  1  0
 15 23  1  0
 19 24  1  1
 22 25  1  1
 23 26  2  0
  3 27  1  0
 23 27  1  0
 10 28  1  0
 15 28  1  0
M  END
> <Source_Id>
D01188

> <Synonyms>
Pimilprost (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimilprost (JAN/INN)

> <Canonical_Smiles>
CCCC[C@@H](C)C[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2C[C@H](CCOCC(=O)OC)C[C@@H]12

> <MMDid>
31153

> <Molecular_Formula>
C23H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.287575

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 10  1  0
  8 10  2  0
  9 10  1  0
  4 11  2  0
  8 12  1  0
  5 13  2  0
 11 13  1  0
  7 14  1  0
 12 14  2  0
  9 15  1  0
  1 16  1  0
 11 16  1  0
 12 16  1  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D01189

> <Synonyms>
Metiazinic acid (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metiazinic acid (JAN/INN)

> <Canonical_Smiles>
CN1c2ccccc2Sc3ccc(CC(=O)O)cc13

> <MMDid>
31154

> <Molecular_Formula>
C15H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.0667

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  2  9  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 10 13  2  0
 11 13  1  0
 10 14  1  0
 11 15  1  0
M  END
> <Source_Id>
D01190

> <Synonyms>
Ethylphenacemide (JAN)
 Pheneturide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethylphenacemide (JAN)

> <Canonical_Smiles>
CCC(C(=NC(=N)O)O)c1ccccc1

> <MMDid>
31155

> <Molecular_Formula>
C11H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.105528

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  1 15  1  0
  2 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
  5 21  2  0
  6 22  2  0
 21 22  1  0
 17 24  1  0
 18 24  1  0
 23 24  1  0
 21 25  1  0
 23 25  2  0
 15 26  2  0
 16 27  2  0
 23 28  1  0
 15 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  0
 22 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D01191

> <Synonyms>
Bisoxatin acetate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisoxatin acetate (JAN/USAN)

> <Canonical_Smiles>
CC(=O)Oc1ccc(cc1)C2(Oc3ccccc3N=C2O)c4ccc(OC(=O)C)cc4

> <MMDid>
31156

> <Molecular_Formula>
C24H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.121239

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  5 11  1  0
  9 15  1  0
 12 15  2  0
 13 15  1  0
  6 16  2  0
 14 16  1  0
  7 17  2  0
 16 17  1  0
  8 18  2  0
 17 18  1  0
 12 19  1  0
 18 19  1  0
 10 20  1  0
 19 20  2  0
 13 21  1  0
  1 22  1  0
  2 22  1  0
 11 22  1  0
 21 23  2  0
 21 24  1  0
 14 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D01192

> <Synonyms>
Olopatadine hydrochloride (JAN/USAN)
 Allelock (TN)
 Patanol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olopatadine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13

> <MMDid>
31157

> <Molecular_Formula>
C21H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.14447171

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  1  0
  3 14  2  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
 11 16  1  0
  8 17  2  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
  1 20  1  0
 11 20  1  0
  9 21  1  0
 19 21  2  0
 12 22  1  0
 19 22  1  0
 19 23  1  0
 15 24  1  0
 18 25  1  1
 16 28  1  0
 17 28  1  0
 10 29  1  0
 13 29  1  0
  2 30  1  0
 23 30  1  0
 26 30  2  0
 27 30  2  0
M  END
> <Source_Id>
D01193

> <Synonyms>
Osutidine (JAN/INN)
 T 593

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Osutidine (JAN/INN)

> <Canonical_Smiles>
CNCc1oc(CSCCN=C(NC[C@@H](O)c2ccc(O)cc2)NS(=O)(=O)C)cc1

> <MMDid>
31158

> <Molecular_Formula>
C19H28N4O5S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.150113

$$$$

  SciTegic01210910592D

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  2
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
M  CHG  3   6  -1   8  -1   9   2
M  END
> <Source_Id>
D01194

> <Synonyms>
Ferrous fumarate (JAN/USP)
 Feostat (TN)
 Ferrum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferrous fumarate (JAN/USP)

> <Canonical_Smiles>
[Fe+2].[O-]C(=O)\C=C\C(=O)[O-]

> <MMDid>
31159

> <Molecular_Formula>
C4H2FeO4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.9349248

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  7  1  0
  6  7  2  0
  3  8  1  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
  5 11  1  0
  8 11  2  0
  9 12  1  0
M  END
> <Source_Id>
D01195

> <Synonyms>
Prothionamide (JP15)
 Protionamide (INN)
 Trevintix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prothionamide (JP15)

> <Canonical_Smiles>
CCCc1cc(ccn1)C(=N)S

> <MMDid>
31160

> <Molecular_Formula>
C9H12N2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.072119

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  6  1  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  2  9  2  0
  3 12  1  0
  4 12  1  0
  4 13  1  0
  5 13  1  0
 10 13  2  0
 11 13  2  0
M  CHG  2   6  -1  14   1
M  END
> <Source_Id>
D01196

> <Synonyms>
Acetazolamide sodium (JAN)
 Diamox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetazolamide sodium (JAN)

> <Canonical_Smiles>
[Na+].CC(=O)[N-]c1nnc(s1)S(=O)(=O)N

> <MMDid>
31161

> <Molecular_Formula>
C4H5N4NaO3S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.970078

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 18  2  0
 12 18  1  0
 17 18  1  0
 13 19  1  0
 14 19  1  0
 17 19  1  0
  1 20  1  0
  2 20  1  0
 15 20  1  0
 16 21  1  0
 19 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D01197

> <Synonyms>
Bencyclane fumarate (JAN)
 Halidor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bencyclane fumarate (JAN)

> <Canonical_Smiles>
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1.OC(=O)\C=C\C(=O)O

> <MMDid>
31162

> <Molecular_Formula>
C23H35NO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.251524

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  3  7  2  0
  4  8  2  0
  3 14  1  0
  9 14  2  0
 11 14  1  0
  4 15  1  0
 10 15  2  0
 12 16  1  0
 13 16  1  0
  5 17  2  0
 10 17  1  0
  6 18  2  0
 15 18  1  0
  7 19  1  0
  9 20  1  0
 19 20  2  0
  8 21  1  0
 11 22  1  0
 12 22  1  0
 18 23  1  0
 21 23  1  0
 16 24  1  1
 21 25  2  0
  1 26  1  0
 19 26  1  0
  2 27  1  0
 20 27  1  0
 13 28  1  0
 17 28  1  0
M  END
> <Source_Id>
D01198

> <Synonyms>
Toborinone (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Toborinone (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(CNC[C@H](O)COc2ccc3NC(=O)C=Cc3c2)cc1OC

> <MMDid>
31163

> <Molecular_Formula>
C21H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.168523

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  3  5  1  0
  6  2  1  1
  4  7  1  0
  4  9  1  0
  7 10  2  0
  7 11  1  0
  8 11  2  0
  1 12  1  0
  5 12  1  1
  8 12  1  0
  2 13  1  0
  8 14  1  0
  5 15  1  0
  6 15  1  0
  3 16  1  0
  6 16  1  0
M  END
> <Source_Id>
D01199

> <Synonyms>
Emtricitabine (JAN/USAN/INN)
 Emtriva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emtricitabine (JAN/USAN/INN)

> <Canonical_Smiles>
OC[C@H]1O[C@H](CS1)N2C=C(F)C(=N)N=C2O

> <MMDid>
31164

> <Molecular_Formula>
C8H10FN3O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.0426912

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 I   0  5
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  2  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
 18 20  1  0
 13 21  1  0
 14 21  1  0
 15 22  1  0
 17 22  1  0
M  CHG  2  19   1  23  -1
M  END
> <Source_Id>
D01201

> <Synonyms>
Tiemonium iodide (JAN/INN)
 Visceralgine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiemonium iodide (JAN/INN)

> <Canonical_Smiles>
[I-].C[N+]1(CCC(O)(c2ccccc2)c3cccs3)CCOCC1

> <MMDid>
31165

> <Molecular_Formula>
C18H24INO2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.057243

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
  2 24  1  0
 21 25  2  0
 22 25  1  0
 24 25  1  0
 23 26  1  0
 24 27  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Source_Id>
D01202

> <Synonyms>
Melinamide (JAN)
 Artes (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melinamide (JAN)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=NC(C)c1ccccc1)O

> <MMDid>
31166

> <Molecular_Formula>
C26H41NO

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.318814

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  2  0
  2 17  1  0
 11 18  2  0
 12 18  1  0
 15 18  1  0
 13 19  2  0
 14 19  1  0
  9 20  2  0
 19 20  1  0
 10 21  2  0
 20 21  1  0
 16 22  1  0
 17 22  2  0
  8 23  1  0
 24 25  2  0
 21 26  1  0
 24 27  1  0
  3 29  1  0
  4 29  1  0
 25 29  1  0
 23 30  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
 31 33  1  0
 32 34  2  0
 33 34  1  0
 15 35  1  0
 23 35  1  0
 24 35  1  0
 27 36  2  0
 28 37  2  0
 29 38  1  0
 16 39  1  0
 27 39  1  0
 17 40  1  0
 28 40  1  0
 22 41  1  0
 28 41  1  0
M  END
> <Source_Id>
D01204
DB00275

> <Synonyms>
Olmesartan medoxomil (JAN/USAN)
 Benicar (TN)
 Olmetec (TN)
Olmesartan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Olmesartan medoxomil (JAN/USAN)

> <Canonical_Smiles>
CCCc1nc(c(C(=O)OCC2=C(C)OC(=O)O2)n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(C)(C)O

> <MMDid>
31167

> <Molecular_Formula>
C29H30N6O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.222684

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  9 10  2  0
 11  3  1  1
  6 12  2  0
 10 12  1  0
 11 12  1  0
  7 13  2  0
 11 13  1  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
 13 15  1  0
M  END
> <Source_Id>
D01205

> <Synonyms>
Dexmedetomidine hydrochloride (JAN/USAN)
 Precedex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexmedetomidine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.C[C@@H](c1cnc[nH]1)c2cccc(C)c2C

> <MMDid>
31168

> <Molecular_Formula>
C13H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.10802571

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
  6 11  2  0
  6 12  1  0
  7 12  1  0
  5 13  1  0
 12 13  2  0
 10 14  2  0
 11 15  1  0
 14 16  1  0
  7 17  3  0
 10 18  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
  8 21  1  0
 13 21  1  0
 14 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D01206
DB03786
DB04854

> <Synonyms>
Febuxostat (JAN/USAN/INN)
2-(3-Cyano-4-Isobutoxy-Phenyl)-4-Methyl-5-Thiazole-Carboxylic Acid
Febuxostat

> <Source>
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Febuxostat (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)COc1ccc(cc1C#N)c2nc(C)c(s2)C(=O)O

> <MMDid>
31169

> <Molecular_Formula>
C16H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.088164

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
M  CHG  2  20  -1  25   1
M  END
> <Source_Id>
D01207
D04056

> <Synonyms>
Omeprazole sodium (USAN)
 Losec sodium (TN)
Esomeprazole sodium (USAN)
 Nexium IV (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Omeprazole sodium (USAN)

> <Canonical_Smiles>
[Na+].COc1ccc2nc([n-]c2c1)S(=O)Cc3ncc(C)c(OC)c3C

> <MMDid>
31170

> <Molecular_Formula>
C17H18N3NaO3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.096658

$$$$

  SciTegic01210910592D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1 10  1  0
  2 10  1  0
  9 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
 17 19  1  0
 18 20  2  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 15 24  1  0
 16 24  1  0
 23 24  1  0
 21 25  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
M  CHG  4  13  -1  27  -1  29   3  30  -1
M  END
> <Source_Id>
D01208

> <Synonyms>
Aluminum clofibrate (JAN/INN)
 Alfibrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum clofibrate (JAN/INN)

> <Canonical_Smiles>
[OH-].[Al+3].CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].CC(C)(Oc2ccc(Cl)cc2)C(=O)[O-]

> <MMDid>
31171

> <Molecular_Formula>
C20H21AlCl2O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.04797386

$$$$

  SciTegic01210910592D

 45 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  7  8  1  0
  9 11  1  0
 10 12  2  0
  1 14  1  0
  2 14  1  0
  7 14  2  0
  3 15  1  0
  8 16  1  0
 13 16  2  0
  9 17  2  0
 13 17  1  0
 10 18  1  0
 11 19  2  0
 16 19  1  0
 12 20  1  0
 15 20  2  0
 18 22  1  0
 21 22  2  0
 15 24  1  0
 18 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  0
 21 28  1  0
 23 29  1  0
  4 31  1  0
  5 31  1  0
 26 31  1  0
 30 32  2  0
 21 33  1  0
 27 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  1
 27 37  2  0
 28 38  2  0
 30 39  1  0
  6 40  1  0
 26 40  1  1
 20 41  1  0
 29 41  1  1
 24 42  1  0
 28 42  1  0
 25 43  1  1
 30 43  1  0
 29 44  1  0
 31 44  1  0
M  CHG  2  34  -1  45   1
M  END
> <Source_Id>
D01209

> <Synonyms>
Novobiocin sodium (JAN/USP)
 Albamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Novobiocin sodium (JAN/USP)

> <Canonical_Smiles>
[Na+].CO[C@H]1[C@H](OC(=N)O)[C@H](O)[C@@H](Oc2ccc3C(=C(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C

> <MMDid>
31172

> <Molecular_Formula>
C31H35N2NaO11

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.213858

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
 10 12  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
 11 15  1  0
 10 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D01210

> <Synonyms>
Glybuzole (JAN/INN)
 Gludiase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glybuzole (JAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1

> <MMDid>
31173

> <Molecular_Formula>
C12H15N3O2S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.060569

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  3  30  -1  32  -1  35   2
M  END
> <Source_Id>
D01211

> <Synonyms>
Calcium folinate (JP15)
 Leucovorin calcium (USP)
 Uzel (TN)
 Wellcovorin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium folinate (JP15)

> <Canonical_Smiles>
[Ca+2].OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)[O-])cc1

> <MMDid>
31174

> <Molecular_Formula>
C20H21CaN7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.1128392

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  5 14  1  0
  5 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  1 22  1  0
  2 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 21 23  1  0
 16 24  1  0
 17 25  1  0
 20 26  2  0
 21 27  2  0
 14 28  1  0
 20 28  1  0
 15 29  1  0
 21 29  1  0
 18 30  1  0
 22 30  1  0
 19 31  1  0
 23 31  1  0
M  END
> <Source_Id>
D01212

> <Synonyms>
Simfibrate (JAN/INN)
 Cholesolvin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Simfibrate (JAN/INN)

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc2ccc(Cl)cc2

> <MMDid>
31175

> <Molecular_Formula>
C23H26Cl2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.11064542

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
 10 11  1  0
  9 12  2  0
  5 13  1  0
  1 16  1  0
  6 16  2  0
  2 17  1  0
 14 17  2  0
  9 18  1  0
 15 18  2  0
 10 19  2  0
 14 19  1  0
  7 20  2  0
 16 20  1  0
 11 21  2  0
 17 21  1  0
 15 22  1  0
 12 23  1  0
 22 23  2  0
  8 24  1  0
 22 24  1  0
 20 25  1  0
 21 26  1  0
 18 27  1  0
 19 28  1  0
 25 28  1  0
 13 29  1  0
 23 29  1  0
 26 29  1  0
 24 30  1  1
 25 31  2  0
 26 32  2  0
M  END
> <Source_Id>
D01213

> <Synonyms>
Tolvaptan (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolvaptan (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1ccccc1C(=O)Nc2ccc(C(=O)N3CCC[C@H](O)c4cc(Cl)ccc34)c(C)c2

> <MMDid>
31176

> <Molecular_Formula>
C26H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.15537071

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  1 16  1  0
  2 16  1  0
  9 17  2  0
 10 17  1  0
 14 17  1  0
 11 18  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 22 26  1  1
  3 27  1  0
  4 27  1  0
 22 27  1  0
 20 28  2  0
 21 28  1  1
 22 29  1  0
 23 29  1  0
 24 29  1  0
 20 30  1  0
 23 31  2  0
 25 32  2  0
 26 33  2  0
 15 34  1  0
 25 34  1  0
 19 35  1  0
 26 35  1  0
 24 36  1  1
 27 36  1  0
M  END
> <Source_Id>
D01214

> <Synonyms>
Tobicillin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tobicillin (JAN/INN)

> <Canonical_Smiles>
CC(C)C(=O)OCc1cccc(OC(=O)[C@H]2N3[C@@H](SC2(C)C)[C@@H](N=C(O)Cc4ccccc4)C3=O)c1

> <MMDid>
31177

> <Molecular_Formula>
C27H30N2O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.182459

$$$$

  SciTegic01210910592D

 52 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
  1  3  2  0
  2  4  2  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 17  1  0
  4 18  1  0
 15 19  1  0
 16 20  1  0
 13 21  1  0
 14 22  1  0
 13 29  2  0
 27 29  1  0
 14 30  2  0
 28 30  1  0
 31 23  1  1
 29 31  1  0
 24 32  1  0
 30 32  1  0
 25 33  2  0
 31 33  1  0
 26 34  2  0
 32 34  1  0
  9 35  2  0
 10 36  2  0
 11 37  2  0
 35 37  1  0
 12 38  2  0
 36 38  1  0
 39 23  1  1
 40 24  1  1
 33 41  1  0
 34 42  1  0
 43 15  1  1
 35 43  1  0
 39 43  1  0
 41 43  1  0
 44 16  1  1
 36 44  1  0
 40 44  1  0
 42 44  1  0
 26 45  1  0
 37 45  1  0
 41 45  1  0
 25 46  1  0
 38 46  1  0
 42 46  1  0
 47 17  1  1
 19 47  1  0
 27 47  1  0
 39 47  1  0
 48 18  1  1
 20 48  1  0
 28 48  1  0
 40 48  1  0
 21 49  1  0
 22 50  1  0
M  CHG  4  47   1  48   1  51  -1  52  -1
M  END
> <Source_Id>
D01215

> <Synonyms>
Alcuronium chloride (JAN/USAN/INN)
 Alloferin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alcuronium chloride (JAN/USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].OC\C=C/1\C[N@+]2(CC=C)CC[C@@]34[C@H]2C[C@H]1C5=CN6C7C(=CN(C35)c8ccccc48)C9C[C@@H]%10[C@@]7(CC[N@@+]%10(CC=C)C/C/9=C/CO)c%11ccccc6%11

> <MMDid>
31178

> <Molecular_Formula>
C44H50Cl2N4O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.33108142

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
 10 11  1  0
  8 12  1  0
  6 13  1  0
 10 13  1  0
  7 14  1  0
 11 14  2  0
 10 15  2  0
  1 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D01216

> <Synonyms>
Sulfamethopyrazine (JAN)
 Sulfalene (USAN)
 Kelfizina (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfamethopyrazine (JAN)

> <Canonical_Smiles>
COC1=NC=CNC1=NS(=O)(=O)c2ccc(N)cc2

> <MMDid>
31179

> <Molecular_Formula>
C11H12N4O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.063012

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  1  0
 12 14  2  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 23  2  0
M  END
> <Source_Id>
D01217

> <Synonyms>
Dydrogesterone (JP15/USP/INN)
 Duphaston (TN)
 Gynorest (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dydrogesterone (JP15/USP/INN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C

> <MMDid>
31180

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
  1 13  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 14  1  0
  5 15  2  0
  6 15  1  0
 12 16  2  0
 15 16  1  0
 11 18  2  0
 16 19  1  0
 17 19  1  0
 18 19  1  0
 17 20  2  0
 12 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D01218

> <Synonyms>
Fezatione (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fezatione (JAN/INN)

> <Canonical_Smiles>
Cc1ccc(\C=N\N2C(=S)SC=C2c3ccccc3)cc1

> <MMDid>
31181

> <Molecular_Formula>
C17H14N2S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.05984

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  1 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 17 19  2  0
 15 20  2  0
 19 20  1  0
 16 21  2  0
 20 21  1  0
 15 22  1  0
 16 23  1  0
 22 23  2  0
 17 24  1  0
 21 24  1  0
 10 25  1  0
 11 25  1  0
 12 25  1  0
 13 26  1  0
 14 26  1  0
 18 26  1  0
  2 27  1  0
 22 27  1  0
  3 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D01219

> <Synonyms>
Oxypertine (JAN/USAN/INN)
 Forit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxypertine (JAN/USAN/INN)

> <Canonical_Smiles>
COc1cc2[nH]c(C)c(CCN3CCN(CC3)c4ccccc4)c2cc1OC

> <MMDid>
31182

> <Molecular_Formula>
C23H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.225977

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  2  5  1  0
  3  8  1  0
  6  8  1  0
  6  9  2  0
  7 11  1  0
 10 11  2  0
  7 12  2  0
  8 13  2  0
 10 13  1  0
  4 14  1  0
  5 14  1  0
  9 14  1  0
  9 15  1  0
 10 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D01220

> <Synonyms>
Trapidil (JP15/INN)
 Rocornal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trapidil (JP15/INN)

> <Canonical_Smiles>
CCN(CC)c1cc(C)nc2ncnn12

> <MMDid>
31183

> <Molecular_Formula>
C10H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.132745

$$$$

  SciTegic01210910592D

 44 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  9 11  1  0
 12 14  2  0
 15 16  1  0
 13 17  2  0
 18 20  1  0
 19 21  1  0
 22 23  1  0
  1 26  1  0
  2 26  1  0
 10 26  2  0
 27  3  1  1
 11 27  1  0
 12 28  1  0
 13 28  1  0
 24 28  2  0
 29 18  1  1
 27 29  1  0
 14 30  1  0
 24 31  1  0
 30 31  2  0
 32 15  1  1
 33 16  1  1
 19 34  1  0
 17 35  1  0
  4 36  1  0
  5 36  1  0
 32 36  1  0
 34 36  1  0
 37  6  1  1
 22 37  1  0
 29 37  1  0
 38  7  1  1
 20 38  1  0
 33 38  1  0
 37 38  1  0
 39 21  1  1
 25 39  1  0
 32 39  1  0
 40 23  1  1
 25 40  1  0
 33 40  1  0
 39 40  1  0
 30 41  1  0
 35 42  2  0
  8 43  1  0
 31 43  1  0
 34 44  1  1
 35 44  1  0
M  END
> <Source_Id>
D01221

> <Synonyms>
gamma Oryzanol (JAN)
 Hi-Z (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
gamma Oryzanol (JAN)

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)O[C@@H]2CC[C@]34C[C@]35CC[C@]6(C)[C@@H](CC[C@@]6(C)[C@H]5CC[C@@H]4C2(C)C)[C@@H](C)CCC=C(C)C)ccc1O

> <MMDid>
31184

> <Molecular_Formula>
C40H58O4

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.43351

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  8  2  1  1
  7  9  2  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 11 13  1  0
  9 16  1  0
 12 17  2  0
 14 17  1  0
 12 18  1  0
 15 18  2  0
  7 19  1  0
 13 19  1  1
 14 19  1  0
 10 20  1  1
 11 21  1  1
 14 22  2  0
 15 23  1  0
  6 24  1  0
 15 24  1  0
  8 25  1  0
 13 25  1  0
M  END
> <Source_Id>
D01223

> <Synonyms>
Capecitabine (JAN/USAN/INN)
 Xeloda (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capecitabine (JAN/USAN/INN)

> <Canonical_Smiles>
CCCCCOC(=NC1=NC(=O)N(C=C1F)[C@H]2O[C@@H](C)[C@H](O)[C@@H]2O)O

> <MMDid>
31185

> <Molecular_Formula>
C15H22FN3O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1492652

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  1  1  1
  5  8  2  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  1
M  END
> <Source_Id>
D01224

> <Synonyms>
Phenylpropanolamine hydrochloride (JAN/USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenylpropanolamine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.C[C@H](N)[C@H](O)c1ccccc1

> <MMDid>
31186

> <Molecular_Formula>
C9H14ClNO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.07639171

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  CHG  2  16   1  21  -1
M  END
> <Source_Id>
D01225

> <Synonyms>
Cocarboxylase (JAN/INN)
 Thiamine pyrophosphate
 Coenzymate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cocarboxylase (JAN/INN)

> <Canonical_Smiles>
Cl.CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])OP(=O)(O)O)c2C)C(=N)N1

> <MMDid>
31187

> <Molecular_Formula>
C12H19ClN4O7P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.01382371

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  4  8  1  0
  5 11  1  0
 10 11  1  0
  6 12  1  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
 13 14  2  0
 13 15  1  0
 10 17  1  0
 15 17  2  0
  3 18  1  0
  8 18  1  0
 11 18  1  0
 15 19  1  0
  2 22  1  0
 14 22  1  0
 12 23  1  0
 16 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D01226

> <Synonyms>
Sulpiride (JP15/USAN/INN)
 Dogmatyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulpiride (JP15/USAN/INN)

> <Canonical_Smiles>
CCN1CCCC1CN=C(O)c2cc(ccc2OC)S(=O)(=O)N

> <MMDid>
31188

> <Molecular_Formula>
C15H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.140928

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
 10 12  1  0
 11 13  2  0
  7 14  2  0
  7 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  8 20  2  0
  9 21  2  0
 20 21  1  0
 22 23  2  0
 24 25  1  0
 22 26  1  0
  1 27  1  0
  2 27  1  0
  3 27  1  0
 18 27  1  0
 14 28  1  0
 24 28  2  0
 15 29  2  0
 24 29  1  0
 23 30  1  0
 25 30  2  0
 25 31  1  0
 26 31  2  0
 23 32  1  0
 16 33  1  0
  4 36  1  0
 20 36  1  0
 17 37  1  0
 26 37  1  0
 21 38  1  0
 22 38  1  0
 19 39  1  0
 32 39  1  0
 34 39  2  0
 35 39  2  0
M  END
> <Source_Id>
D01227

> <Synonyms>
Bosentan hydrate (JAN)
 Bosentan (USAN)
 Tracleer (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bosentan hydrate (JAN)

> <Canonical_Smiles>
O.COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4

> <MMDid>
31189

> <Molecular_Formula>
C27H31N5O7S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.194421

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 11 19  1  0
 17 19  2  0
 12 20  1  0
 18 20  2  0
  1 23  1  0
 13 23  2  0
 17 23  1  0
  2 24  1  0
 14 24  2  0
 18 24  1  0
  3 25  1  0
 15 25  1  0
 21 25  1  0
  4 26  1  0
 16 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  2  0
 19 29  1  0
 21 29  1  0
 20 30  1  0
 22 30  1  0
M  CHG  4  23   1  24   1  31  -1  32  -1
M  END
> <Source_Id>
D01228

> <Synonyms>
Distigmine bromide (JP15/INN)
 Ubretid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Distigmine bromide (JP15/INN)

> <Canonical_Smiles>
[Br-].[Br-].CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc2ccc[n+](C)c2

> <MMDid>
31190

> <Molecular_Formula>
C22H32Br2N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.0790312

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
 12  1  1  1
  7 12  1  0
  2 13  1  0
  5 14  1  0
  8 14  1  0
 15  9  1  1
 16  7  1  1
 15 16  1  0
  8 17  2  0
  9 18  1  0
 17 18  1  0
 10 19  1  0
 11 20  1  0
 21 15  1  1
 19 21  1  0
 22  3  1  1
  6 22  1  0
 17 22  1  0
 21 22  1  0
 23  4  1  1
 10 23  1  0
 16 23  1  0
 12 24  1  0
 20 24  1  0
 23 24  1  0
 18 25  1  1
 13 26  2  0
 14 27  2  0
 19 28  1  1
 20 29  2  0
 24 30  1  1
 11 31  1  0
 13 31  1  0
M  END
> <Source_Id>
D01229

> <Synonyms>
Paramethasone acetate (JAN/USP)
 Haldrone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paramethasone acetate (JAN/USP)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
31191

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 10  1  0
  8 10  2  0
  4 11  2  0
  8 12  1  0
  5 13  2  0
 11 13  1  0
  7 14  1  0
 12 14  2  0
  9 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  1  0
  9 18  1  0
 16 18  2  0
  1 19  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 15 21  2  0
 20 22  2  0
 20 23  2  0
M  END
> <Source_Id>
D01230

> <Synonyms>
Flunitrazepam (JP15/USAN/INN)
 Rohypnol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunitrazepam (JP15/USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)N(=O)=O

> <MMDid>
31192

> <Molecular_Formula>
C16H12FN3O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.0862702

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
 14 15  1  0
  2 16  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 13 18  1  0
 14 19  1  0
 16 19  1  0
 10 20  2  0
 17 20  1  0
 11 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 21 22  1  0
  3 23  1  0
 15 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D01231

> <Synonyms>
Piroheptine hydrochloride (JAN)
 Trimol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroheptine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN1CCC(=C2c3ccccc3CCc4ccccc24)C1C

> <MMDid>
31193

> <Molecular_Formula>
C22H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.17537671

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 11  1  0
 10 11  2  0
 11 12  1  0
  7 13  2  0
 10 13  1  0
  3 14  1  0
  4 14  1  0
  8 14  1  0
 12 15  2  0
  9 16  1  0
 12 16  1  0
 17 19  1  0
 18 20  1  0
 17 22  1  0
 18 22  1  0
 21 22  1  0
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  0
M  END
> <Source_Id>
D01232

> <Synonyms>
Nicametate citrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicametate citrate (JAN)

> <Canonical_Smiles>
CCN(CC)CCOC(=O)c1cccnc1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31194

> <Molecular_Formula>
C18H26N2O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.163833

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
 11 12  1  0
 14  1  1  1
  7 15  2  0
  8 15  1  0
  9 16  1  0
 13 16  2  0
 10 17  2  0
 13 17  1  0
 11 18  1  0
 16 18  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 14 20  1  0
 18 21  2  0
 19 22  1  1
  2 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01233

> <Synonyms>
Oxyfedrine hydrochloride (JAN)
 Ildamen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyfedrine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COc1cccc(c1)C(=O)CCN[C@H](C)[C@@H](O)c2ccccc2

> <MMDid>
31195

> <Molecular_Formula>
C19H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.14447171

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  5 15  1  0
  6 16  1  0
 17 19  1  0
 18 20  1  0
  1 21  1  0
  2 21  1  0
 13 21  1  0
 17 21  1  0
  3 22  1  0
  4 22  1  0
 14 22  1  0
 18 22  1  0
  9 23  1  0
 15 23  2  0
 10 24  1  0
 16 24  2  0
  7 25  1  0
 19 25  2  0
  8 26  1  0
 20 26  2  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 11 35  1  0
 12 36  1  0
 35 36  1  0
M  END
> <Source_Id>
D01234

> <Synonyms>
Pantethine (JP15)
 Pantosin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pantethine (JP15)

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=NCCC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)O)O

> <MMDid>
31196

> <Molecular_Formula>
C22H42N4O8S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.244408

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  1 23  1  0
  2 23  1  0
 19 23  1  0
 24  3  1  1
 20 24  1  0
 25  4  1  1
 15 25  1  0
 26  5  1  1
 27  6  1  1
  7 28  1  0
 29 17  1  1
 20 29  1  0
 16 30  1  0
 24 30  1  0
 21 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 35 36  1  0
 26 37  1  0
 35 37  1  0
 29 38  1  0
 31 39  1  0
 38 39  1  0
 27 40  1  0
 36 41  1  0
 42  8  1  1
 22 42  1  0
 40 42  1  0
  9 43  1  0
 10 43  1  0
 35 43  1  1
 18 44  2  0
 28 45  2  0
 30 46  1  1
 32 47  2  0
 33 48  2  0
 36 49  1  1
 42 50  1  0
 11 51  1  0
 39 51  1  1
 25 52  1  0
 33 52  1  0
 27 53  1  0
 34 53  1  0
 26 54  1  0
 41 54  1  0
 28 55  1  0
 31 55  1  1
 32 56  1  0
 40 56  1  1
 34 57  1  1
 37 57  1  1
 38 58  1  1
 41 58  1  1
M  END
> <Source_Id>
D01235

> <Synonyms>
Josamycin (JP15/USAN/INN)
 Leucomycin A3
 JM
 Josamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Josamycin (JP15/USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](CC(=O)O[C@@H](C)C\C=C\C=C\[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H]([C@@H]2O)N(C)C)OC(=O)C

> <MMDid>
31197

> <Molecular_Formula>
C42H69NO15

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.466724

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
  1 21  1  0
  9 22  2  0
 10 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  2  0
 18 24  1  0
 11 25  2  0
 22 25  1  0
 12 26  2  0
 25 26  1  0
 13 27  2  0
 19 28  1  0
 14 29  2  0
 27 29  1  0
 27 30  1  0
 28 30  2  0
 26 31  1  0
 23 32  1  0
 21 33  2  0
 28 33  1  0
 21 34  1  0
 30 34  1  0
 24 35  1  0
 31 35  1  0
 20 36  1  0
 29 36  1  0
 32 36  1  0
 31 37  2  0
 32 38  2  0
M  END
> <Source_Id>
D01236

> <Synonyms>
Conivaptan hydrochloride (JAN/USAN)
 Vaprisol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Conivaptan hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2[nH]1

> <MMDid>
31198

> <Molecular_Formula>
C32H27ClN4O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.18225371

$$$$

  SciTegic01210910592D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 21  2  0
 12 21  1  0
 17 21  1  0
 18 22  1  0
 20 22  2  0
 13 23  2  0
 22 23  1  0
 14 24  2  0
 23 24  1  0
 25 15  1  1
 26 17  1  1
 27 18  1  1
 28 19  1  1
 19 29  1  0
 26 30  1  0
 25 31  1  0
 27 32  1  0
 28 33  1  0
  2 35  1  0
  3 35  1  0
  5 35  1  0
 30 36  2  0
 20 37  1  0
 24 37  1  0
 25 38  1  0
 32 38  2  0
 26 39  1  0
 33 39  2  0
 28 40  1  0
 31 40  2  0
 27 41  1  0
 34 41  2  0
 29 42  2  0
 29 43  1  0
 30 44  1  0
 31 45  1  0
 32 46  1  0
 33 47  1  0
 34 48  1  0
 34 49  1  0
 35 49  1  0
  4 50  1  0
 16 50  1  0
M  END
> <Source_Id>
D01237

> <Synonyms>
Amogastrin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amogastrin (JAN/INN)

> <Canonical_Smiles>
CCC(C)(C)OC(=N[C@H](Cc1c[nH]c2ccccc12)C(=N[C@H](CCSC)C(=N[C@H](CC(=O)O)C(=N[C@H](Cc3ccccc3)C(=N)O)O)O)O)O

> <MMDid>
31199

> <Molecular_Formula>
C35H46N6O8S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
710.309785

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
 10  7  1  1
  5 11  1  0
  6 12  1  0
 10 14  1  0
 14 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
  8 19  2  0
 16 19  1  0
  8 20  1  0
 17 20  2  0
  9 21  2  0
 13 21  1  0
 11 22  2  0
 16 22  1  0
  9 23  1  0
 17 23  1  0
 18 23  1  1
 11 24  1  0
 12 25  2  0
  7 28  1  0
 10 29  1  0
 18 29  1  0
 12 30  1  0
 15 30  1  1
 14 31  1  1
 26 32  1  0
 27 32  2  0
 28 32  1  0
 31 32  1  0
M  CHG  2  24  -1  33   1
M  END
> <Source_Id>
D01238

> <Synonyms>
Bucladesine sodium (JAN)
 Actosin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucladesine sodium (JAN)

> <Canonical_Smiles>
[Na+].CCCC(=Nc1ncnc2c1ncn2[C@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC)[O-]

> <MMDid>
31200

> <Molecular_Formula>
C18H23N5NaO8P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.118197

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  5
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  CHG  2  30  -1  34  -1
M  END
> <Source_Id>
D01239

> <Synonyms>
Prednisolone sodium succinate (JP15/USP)
 Kohakusanin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone sodium succinate (JP15/USP)

> <Canonical_Smiles>
[NaH2-].C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]

> <MMDid>
31201

> <Molecular_Formula>
C25H33NaO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
484.206217

$$$$

  SciTegic01210910592D

 66 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 20  1  1  1
 21  2  1  1
 22  3  1  1
 12 23  2  0
 19 23  1  0
 24  6  1  1
 13 24  1  0
  8 25  1  0
 13 25  1  0
  9 26  1  0
 26 23  1  1
 27  7  1  1
 28 14  1  1
 27 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 32 18  1  1
 14 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 20 41  1  0
 29 41  1  0
 21 42  1  0
 30 42  1  0
 22 43  1  0
 31 43  1  0
 40 44  1  0
 45  4  1  1
 10 45  1  0
 24 45  1  0
 28 45  1  0
 46  5  1  1
 26 46  1  0
 33 46  1  0
 11 47  1  0
 27 47  1  0
 46 47  1  0
 18 48  1  0
 29 49  1  1
 30 50  1  1
 31 51  1  1
 33 52  1  1
 34 53  2  0
 38 54  1  1
 39 55  1  1
 40 56  1  1
 47 57  1  1
 19 58  1  0
 34 58  1  0
 20 59  1  0
 35 59  1  0
 21 60  1  0
 36 60  1  0
 22 61  1  0
 37 61  1  0
 25 62  1  1
 35 62  1  1
 32 63  1  0
 44 63  1  0
 36 64  1  1
 41 64  1  1
 37 65  1  1
 42 65  1  1
 43 66  1  1
 44 66  1  1
M  END
> <Source_Id>
D01240

> <Synonyms>
Deslanoside (JP15/USP/INN)
 Cedilanid-d (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deslanoside (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](C)O3)[C@H](C)O2)O[C@@H]5CC[C@@]6(C)[C@@H](CC[C@H]7[C@H]6C[C@H](O)[C@
]8(C)[C@@H](CC[C@]78O)C9=CC(=O)OC9)C5

> <MMDid>
31202

> <Molecular_Formula>
C47H74O19

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.482435

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  7 11  1  0
  9 11  2  0
  5 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 12 18  1  0
 12 19  1  0
 10 24  1  0
 17 24  1  0
 20 24  2  0
 21 24  2  0
 11 25  1  0
 19 25  1  0
 22 25  2  0
 23 25  2  0
M  END
> <Source_Id>
D01241

> <Synonyms>
Penflutizide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penflutizide (JAN/INN)

> <Canonical_Smiles>
CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)C(F)(F)F

> <MMDid>
31203

> <Molecular_Formula>
C13H18F3N3O4S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.0690836

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
 23 24  2  0
 23 25  1  0
 26 28  1  0
 23 29  1  0
 26 29  2  0
 24 30  1  0
 26 30  1  0
 21 31  1  0
 24 31  1  0
 27 31  1  0
 22 32  1  0
 25 32  1  0
 27 32  1  0
 25 33  2  0
 27 34  2  0
M  END
> <Source_Id>
D01242

> <Synonyms>
Promethazine teoclate (JAN/INN)
 Avomine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Promethazine teoclate (JAN/INN)

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccccc13)N(C)C.CN4C(=O)N(C)c5[nH]c(Cl)nc5C4=O

> <MMDid>
31204

> <Molecular_Formula>
C24H27ClN6O2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.16047271

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  2 10  1  0
  7 10  2  0
  3 11  1  0
  8 12  2  0
 10 12  1  0
 11 13  1  0
  9 14  1  0
 11 14  1  0
 12 15  1  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
D01243

> <Synonyms>
Propitocaine hydrochloride (JAN)
 Prilocaine hydrochloride (USP)
 Citanest (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propitocaine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCNC(C)C(=Nc1ccccc1C)O

> <MMDid>
31205

> <Molecular_Formula>
C13H21ClN2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.13424071

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  5  7  1  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  7 12  1  0
  8 13  2  0
  3 14  1  0
  6 14  1  0
M  END
> <Source_Id>
D01244

> <Synonyms>
Tegafur (JP15/USAN/INN)
 Atillon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tegafur (JP15/USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)N(C=C1F)C2CCCO2

> <MMDid>
31206

> <Molecular_Formula>
C8H9FN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.0597212

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4 10  1  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 11 12  2  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
  9 16  1  0
 14 16  2  0
 12 17  1  0
 13 17  2  0
  6 18  1  0
  7 18  1  0
 14 18  1  0
 13 19  1  0
M  RAD  1   6   1
M  END
> <Source_Id>
D01245

> <Synonyms>
Bromazepam (JP15/USAN/INN)
 Lectopam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromazepam (JP15/USAN/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(Br)cc2C(=NC1)N3C=CC=C[C]3

> <MMDid>
31207

> <Molecular_Formula>
C14H10BrN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.0007246

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  6  8  2  0
  2  9  1  0
  5 10  1  0
  6 12  1  0
  9 12  1  0
  9 13  1  0
  7 18  1  0
 11 18  1  0
 14 18  2  0
 15 18  2  0
  8 19  1  0
 13 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D01247

> <Synonyms>
Ethiazide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethiazide (JAN/INN)

> <Canonical_Smiles>
CCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N

> <MMDid>
31208

> <Molecular_Formula>
C9H12ClN3O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.99577671

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  8 12  1  0
  6 13  1  0
 12 13  2  0
  7 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  1  0
  9 16  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
  2 19  1  0
 10 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
M  END
> <Source_Id>
D01248

> <Synonyms>
Acrinol hydrate (JP15)
 Ethacridine lactate
 Antidiar 200 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acrinol hydrate (JP15)

> <Canonical_Smiles>
O.CCOc1ccc2Nc3cc(N)ccc3C(=N)c2c1.CC(O)C(=O)O

> <MMDid>
31209

> <Molecular_Formula>
C18H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.163772

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  CHG  2  25  -1  31   1
M  END
> <Source_Id>
D01249

> <Synonyms>
Flucloxacillin sodium (JAN)
 Flucloxacillin sodium hydrate
 Floxapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flucloxacillin sodium (JAN)

> <Canonical_Smiles>
O.[Na+].Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(F)cccc4Cl

> <MMDid>
31210

> <Molecular_Formula>
C19H18ClFN3NaO6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.04865891

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  5 13  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 10 15  2  0
 12 15  1  0
  7 16  1  0
 14 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
 17 20  2  0
  6 21  1  0
 10 21  1  0
 16 21  2  0
  1 22  1  0
 17 22  1  0
  2 23  1  0
 20 23  1  0
 11 24  1  0
 18 24  1  0
 11 25  1  0
 19 25  1  0
M  CHG  2  21   1  26  -1
M  END
> <Source_Id>
D01250

> <Synonyms>
Berberine chloride (JP15)
 Kyoberin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Berberine chloride (JP15)

> <Canonical_Smiles>
O.[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <MMDid>
31211

> <Molecular_Formula>
C20H20ClNO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.10300171

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
M  END
> <Source_Id>
D01251

> <Synonyms>
Ampicillin hydrate (JP15)
 Ampicillin trihydrate
 Amcill (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampicillin hydrate (JP15)

> <Canonical_Smiles>
O.O.O.CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
31212

> <Molecular_Formula>
C16H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.141323

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  2  5  1  0
  3  8  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  9 10  2  0
  7 11  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
  5 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D01252

> <Synonyms>
Alclofenac (JAN/USP/INN)
 Mervan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alclofenac (JAN/USP/INN)

> <Canonical_Smiles>
OC(=O)Cc1ccc(OCC=C)c(Cl)c1

> <MMDid>
31213

> <Molecular_Formula>
C11H11ClO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.03967271

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  7 11  1  0
  9 11  2  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 13 14  2  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
  1 18  1  0
 13 18  1  0
 15 18  1  0
 12 19  1  0
 14 19  1  0
 16 19  1  0
 15 20  2  0
 16 21  2  0
M  END
> <Source_Id>
D01253
DB00349

> <Synonyms>
Clobazam (JAN/USAN/INN)
 Mystan (TN)
Clobazam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clobazam (JAN/USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
31214

> <Molecular_Formula>
C16H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06655571

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
  2 13  1  0
  8 14  1  0
 10 14  2  0
  7 15  1  0
 13 15  1  0
 11 16  2  0
 15 16  1  0
 12 17  2  0
 16 17  1  0
  9 18  1  0
 10 19  1  0
 18 19  2  0
 11 20  1  0
 12 21  1  0
 20 21  2  0
 14 22  1  0
 17 22  1  0
 13 23  2  0
 22 24  2  0
 23 24  1  0
  3 25  1  0
 18 25  1  0
  4 26  1  0
 19 26  1  0
  5 27  1  0
 20 27  1  0
  6 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D01254

> <Synonyms>
Tofisopam (JP15/INN)
 Emandaxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tofisopam (JP15/INN)

> <Canonical_Smiles>
CCC1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C

> <MMDid>
31215

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 13  1  0
  2 14  1  0
  6 15  2  0
  7 15  1  0
 10 16  2  0
 11 16  1  0
  8 17  1  0
 13 17  2  0
 16 18  1  0
 15 19  1  0
 18 20  2  0
 10 21  1  0
 14 21  2  0
 14 22  1  0
 18 22  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 12 24  2  0
 19 25  2  0
  9 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
 17 31  1  0
 19 31  1  0
M  END
> <Source_Id>
D01255

> <Synonyms>
Benfotiamine (JAN/INN)
 Biotamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benfotiamine (JAN/INN)

> <Canonical_Smiles>
C\C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
31216

> <Molecular_Formula>
C19H23N4O6PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.107594

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  1 13  1  0
 10 13  2  0
 11 13  1  0
 10 14  1  0
 11 15  2  0
  6 16  1  0
 14 17  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  7 20  1  0
 16 20  1  0
  4 21  1  0
  9 21  1  0
 19 21  1  0
  8 22  1  0
 12 22  1  0
 16 22  1  0
 19 22  1  0
 14 23  1  0
 12 24  1  0
 18 24  1  1
 15 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D01257

> <Synonyms>
Siccanin (JP15/INN)
 Siccanin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Siccanin (JP15/INN)

> <Canonical_Smiles>
Cc1cc(O)c2[C@H]3OCC45CCCC(C)(C)C4CCC(C)(Oc2c1)C35

> <MMDid>
31217

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  2 15  1  0
 10 15  2  0
  3 16  2  0
  9 16  1  0
  3 17  1  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
M  END
> <Source_Id>
D01258

> <Synonyms>
Iotalamic acid (JP15/INN)
 Iothalamic acid (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iotalamic acid (JP15/INN)

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I

> <MMDid>
31218

> <Molecular_Formula>
C11H9I3N2O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.769637

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  6  9  1  0
  7  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
M  END
> <Source_Id>
D01259

> <Synonyms>
Flopropione (JP15/INN)
 Ephtanon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flopropione (JP15/INN)

> <Canonical_Smiles>
CCC(=O)c1c(O)cc(O)cc1O

> <MMDid>
31219

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 14 21  1  0
 19 22  2  0
 15 23  1  0
 16 23  1  0
 17 24  1  0
 19 24  1  0
 25 27  1  0
 26 28  1  0
 25 30  1  0
 26 30  1  0
 29 30  1  0
 27 31  2  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  2  0
 29 36  1  0
 30 37  1  0
M  END
> <Source_Id>
D01260

> <Synonyms>
Pentoxyverine citrate (JP15)
 Carbetapentane citrate
 Astomatop (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentoxyverine citrate (JP15)

> <Canonical_Smiles>
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31220

> <Molecular_Formula>
C26H39NO10

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.257399

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  2  0
  3 13  2  0
  4 14  2  0
 13 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  2  0
 10 18  1  0
 16 18  2  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 11 21  1  0
 12 22  1  0
 19 23  2  0
 17 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D01261
DB00693

> <Synonyms>
Fluorescein (JAN/USP)
 Fluorescite (TN)
Fluorescein

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fluorescein (JAN/USP)

> <Canonical_Smiles>
Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1

> <MMDid>
31221

> <Molecular_Formula>
C20H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.068475

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  1  6  1  0
  4  7  1  0
  5  7  1  0
  2  8  1  0
  7 10  2  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
  3 14  3  0
  8 15  2  0
  9 15  1  1
 10 16  1  0
 11 16  1  0
 12 16  1  0
  6 17  2  0
  8 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
  4 22  1  0
  6 22  1  0
  5 23  1  0
 12 23  1  1
M  CHG  2  18  -1  24   1
M  END
> <Source_Id>
D01262

> <Synonyms>
Cefacetrile sodium (JAN)
 Cephacetrile sodium (USAN)
 CEC
 Celtol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefacetrile sodium (JAN)

> <Canonical_Smiles>
[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C([O-])CC#N)C2=O)C(=O)O

> <MMDid>
31222

> <Molecular_Formula>
C13H12N3NaO6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.034453

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
 10 11  1  0
 12  1  1  1
  2 13  2  0
  3 13  1  0
 10 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 12 17  1  0
 14 17  1  0
 11 18  1  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
M  END
> <Source_Id>
D01263

> <Synonyms>
Ritodrine hydrochloride (JP15/USP)
 Yutopar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ritodrine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c2ccc(O)cc2

> <MMDid>
31223

> <Molecular_Formula>
C17H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.12882171

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
 10  1  1  1
  2 11  1  0
  5 12  1  0
  8 13  1  0
  7 14  1  0
  6 15  2  0
  9 16  1  0
  7 17  1  0
 12 18  2  0
 15 18  1  0
 13 19  1  0
 16 19  1  0
 20 21  2  0
 10 22  1  0
 14 22  1  0
 12 23  1  0
 20 23  1  0
 13 24  2  0
 20 24  1  0
 18 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
  8 27  1  0
  9 27  1  0
 11 27  1  0
 14 28  1  1
 11 29  2  0
 22 30  1  1
 23 31  2  0
 24 32  1  0
 25 33  2  0
 26 34  1  0
 27 35  1  1
  3 36  1  0
 15 36  1  0
 10 37  1  0
 17 37  1  0
 16 38  1  1
 17 38  1  1
M  END
> <Source_Id>
D01264

> <Synonyms>
Daunorubicin hydrochloride (JP15/USP)
 Cerubidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Daunorubicin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C

> <MMDid>
31224

> <Molecular_Formula>
C27H30ClNO10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.15582671

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
 11  3  1  1
  9 11  1  0
 12  4  1  1
 13  5  1  1
 12 13  1  0
 14  7  1  1
 12 14  1  0
 15  9  1  1
 16 10  1  1
 15 16  1  0
  6 17  1  0
 18  1  1  1
  8 18  1  0
 13 18  1  0
 17 18  1  0
 19  2  1  1
 10 19  1  0
 11 19  1  0
 14 19  1  0
 17 20  1  1
 15 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01265

> <Synonyms>
Epitiostanol (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epitiostanol (JAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H]5S[C@H]5C[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
31225

> <Molecular_Formula>
C19H30OS

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.201736

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  2 15  1  0
  7 16  1  0
 11 16  1  0
 17  8  1  1
 18 12  1  1
 17 18  1  0
 11 19  2  0
 12 20  1  0
 19 20  1  0
 13 21  1  0
 14 22  1  0
  6 23  1  0
 24  3  1  1
  9 24  1  0
 19 24  1  0
 25  4  1  1
 13 25  1  0
 17 25  1  0
 10 26  1  0
 22 26  1  0
 25 26  1  0
 18 27  1  0
 21 27  1  0
 24 27  1  0
 20 28  1  1
 27 29  1  1
 15 30  2  0
 16 31  2  0
 21 32  1  1
 22 33  2  0
 23 34  2  0
 14 35  1  0
 15 35  1  0
 23 36  1  0
 26 36  1  1
M  END
> <Source_Id>
D01266

> <Synonyms>
Difluprednate (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difluprednate (JAN/USAN/INN)

> <Canonical_Smiles>
CCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)COC(=O)C

> <MMDid>
31226

> <Molecular_Formula>
C27H34F2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.2272614

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  8  9  2  0
 10 12  1  0
 11 12  1  0
  5 13  1  0
  4 14  2  0
  6 15  2  0
  7 16  2  0
 14 16  1  0
  8 17  1  0
 13 17  2  0
 13 18  1  0
 15 18  1  0
 14 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 18 24  2  0
 16 25  1  0
 17 25  1  0
 10 26  1  0
 12 27  1  0
 19 28  2  0
 11 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D01267

> <Synonyms>
Floctafenine (JAN/USAN/INN)
 Idarac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Floctafenine (JAN/USAN/INN)

> <Canonical_Smiles>
OCC(O)COC(=O)c1ccccc1Nc2ccnc3c(cccc23)C(F)(F)F

> <MMDid>
31227

> <Molecular_Formula>
C20H17F3N2O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.1140426

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 11  1  0
  9 11  2  0
  3 12  2  0
  9 13  1  0
  4 14  2  0
 12 14  1  0
  6 15  1  0
 13 15  2  0
 10 16  1  0
 12 17  1  0
 13 17  1  0
 11 18  1  0
 14 19  1  0
 15 20  1  0
 16 20  2  0
  7 21  1  0
 10 21  1  0
 17 21  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01268

> <Synonyms>
Cloxazolam (JP15/INN)
 Sepazon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloxazolam (JP15/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(Cl)cc2C3(OCCN3C1)c4ccccc4Cl

> <MMDid>
31228

> <Molecular_Formula>
C17H14Cl2N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.04323342

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  2  0
  5  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  6 17  2  0
 12 17  1  0
 10 18  1  0
 11 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 17 20  1  0
 16 21  1  0
 18 21  1  0
 22 19  1  1
 20 22  1  0
 13 24  1  0
 14 24  1  0
 16 24  1  0
 15 25  1  0
 22 25  1  0
 23 25  1  0
 23 26  2  0
 21 27  1  0
 23 27  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
M  END
> <Source_Id>
D01269

> <Synonyms>
Solifenacin succinate (JAN/USAN/INN)
 Vesicare (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Solifenacin succinate (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)CCC(=O)O.O=C(OC1CN2CCC1CC2)N3CCc4ccccc4[C@H]3c5ccccc5

> <MMDid>
31229

> <Molecular_Formula>
C27H32N2O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.226038

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  1  8  1  0
  7  9  1  0
  9 10  1  0
  8 11  2  0
 10 12  2  0
  8 13  1  0
 12 13  1  0
 10 14  1  0
 11 14  1  0
 15 16  2  0
  3 17  1  0
  4 17  1  0
 11 17  1  0
  5 18  1  0
  6 18  1  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 15 21  1  0
  2 22  1  0
  9 22  1  0
  7 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D01270

> <Synonyms>
Carboquone (JAN/INN)
 Esquinon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carboquone (JAN/INN)

> <Canonical_Smiles>
COC(COC(=N)O)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C

> <MMDid>
31230

> <Molecular_Formula>
C15H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.132472

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4 10  2  0
  5 10  1  0
  9 10  1  0
  6 11  2  0
  7 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
  8 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D01271

> <Synonyms>
Bufexamac (JP15/INN)
 Anderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bufexamac (JP15/INN)

> <Canonical_Smiles>
CCCCOc1ccc(CC(=NO)O)cc1

> <MMDid>
31231

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  8  9  2  0
 14  2  1  1
 10 14  1  0
  6 15  1  0
 11 15  2  0
  8 16  1  0
 11 16  1  0
 17  7  1  1
 18 10  1  1
 17 18  1  0
 12 19  1  0
 13 20  1  0
  5 21  1  0
 22  3  1  1
  9 22  1  0
 15 22  1  0
 23  4  1  1
 12 23  1  0
 18 23  1  0
 17 24  1  0
 19 24  1  0
 22 24  1  0
 14 25  1  0
 20 25  1  0
 23 25  1  0
 13 26  1  0
 24 27  1  1
 16 28  2  0
 19 29  1  1
 20 30  2  0
 21 31  2  0
 21 32  1  0
 25 32  1  1
M  END
> <Source_Id>
D01272

> <Synonyms>
Clobetasol propionate (JAN/USP)
 Clobex (TN)
 Cormax (TN)
 Olux (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobetasol propionate (JAN/USP)

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)CCl

> <MMDid>
31232

> <Molecular_Formula>
C25H32ClFO5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.19223091

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  1  0
  9 10  2  0
 15  2  1  1
 11 15  1  0
  7 16  1  0
 12 16  2  0
  9 17  1  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 14 21  1  0
  6 22  1  0
 23  3  1  1
 10 23  1  0
 16 23  1  0
 24  4  1  1
 13 24  1  0
 19 24  1  0
 18 25  1  0
 20 25  1  0
 23 25  1  0
 15 26  1  0
 21 26  1  0
 24 26  1  0
 14 27  1  0
 25 28  1  1
 17 29  2  0
 20 30  2  0
 21 31  2  0
 22 32  2  0
 22 33  1  0
 26 33  1  1
M  END
> <Source_Id>
D01273

> <Synonyms>
Clobetasone butyrate (JAN/USAN)
 Kindavate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobetasone butyrate (JAN/USAN)

> <Canonical_Smiles>
CCCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C)C(=O)CCl

> <MMDid>
31233

> <Molecular_Formula>
C26H32ClFO5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.19223091

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  2  0
 12 13  1  0
  4 15  2  0
  5 15  1  0
 12 15  1  0
  6 16  2  0
  7 16  1  0
 14 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 19 14  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
  3 25  1  0
 19 25  1  0
 13 26  1  0
 17 26  1  0
 18 27  1  0
  2 28  1  0
 23 28  2  0
 24 28  2  0
 27 28  1  0
M  END
> <Source_Id>
D01274

> <Synonyms>
Tesaglitazar (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tesaglitazar (JAN/USAN/INN)

> <Canonical_Smiles>
CCO[C@H](Cc1ccc(OCCc2ccc(OS(=O)(=O)C)cc2)cc1)C(=O)O

> <MMDid>
31234

> <Molecular_Formula>
C20H24O7S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.124276

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
 10  1  1  1
  4 11  1  0
  7 12  1  0
  6 13  1  0
  5 14  2  0
  8 15  1  0
  9 16  1  0
  6 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 15 19  1  0
 20 21  2  0
 10 22  1  0
 13 22  1  0
 11 23  1  0
 20 23  1  0
 12 24  2  0
 20 24  1  0
 18 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
  7 27  1  0
  8 27  1  0
 16 27  1  0
 13 28  1  1
  9 29  1  0
 16 30  2  0
 22 31  1  1
 23 32  2  0
 24 33  1  0
 25 34  2  0
 26 35  1  0
 27 36  1  1
  2 37  1  0
 14 37  1  0
 10 38  1  0
 17 38  1  0
 15 39  1  1
 17 39  1  1
M  END
> <Source_Id>
D01275

> <Synonyms>
Doxorubicin hydrochloride (JP15/USP)
 Adriacin (TN)
 Adriamycin (TN)
 Doxil (TN)
 Rubex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxorubicin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
31235

> <Molecular_Formula>
C27H30ClNO11

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.15074171

$$$$

  SciTegic01210910592D

 56 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  9 10  2  0
  9 11  1  0
 12 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 17 19  1  0
 18 20  2  0
 13 21  1  0
 14 25  2  0
 15 25  1  0
 22 25  1  0
 17 26  2  0
 18 26  1  0
 23 26  1  0
 19 27  2  0
 20 27  1  0
 16 28  2  0
 27 28  1  0
 29 22  1  1
 24 30  1  0
 29 30  1  0
 31 33  1  0
 32 34  1  0
  1 37  1  0
  2 37  1  0
  3 37  1  0
 31 37  1  0
  4 38  1  0
  5 38  1  0
  6 38  1  0
 32 38  1  0
 21 39  2  0
 28 39  1  0
 29 40  1  0
 33 40  2  0
 31 41  1  1
 35 41  2  0
 32 42  1  1
 36 42  2  0
 34 43  2  0
 23 44  1  0
 24 44  1  0
 43 44  1  0
 30 45  1  1
 33 46  1  0
 34 47  1  0
 35 48  1  0
 36 49  1  0
  7 50  1  0
 35 50  1  0
  8 51  1  0
 36 51  1  0
 52 56  1  0
 53 56  1  0
 54 56  2  0
 55 56  2  0
M  END
> <Source_Id>
D01276

> <Synonyms>
Atazanavir sulfate (JAN/USAN)
 Reyataz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atazanavir sulfate (JAN/USAN)

> <Canonical_Smiles>
COC(=N[C@@H](C(=N[C@H](Cc1ccccc1)[C@H](O)CN(Cc2ccc(cc2)c3ccccn3)N=C(O)[C@H](N=C(O)OC)C(C)(C)C)O)C(C)(C)C)O.OS(=O)(=O)O

> <MMDid>
31236

> <Molecular_Formula>
C38H54N6O11S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.35713

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  8  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  5 11  1  0
  6 12  1  0
  8 13  1  1
  9 14  2  0
  9 15  1  0
M  END
> <Source_Id>
D01277

> <Synonyms>
Droxidopa (JAN/INN)
 Dops (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droxidopa (JAN/INN)

> <Canonical_Smiles>
N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(=O)O

> <MMDid>
31237

> <Molecular_Formula>
C9H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.063724

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
  9 15  1  0
  8 16  1  0
 15 16  2  0
 11 17  1  0
 13 18  1  0
 15 18  1  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 10 21  1  0
 11 21  1  0
 18 21  1  0
 17 22  1  0
 12 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D01278

> <Synonyms>
Oxazolam (JP15/INN)
 Serenal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxazolam (JP15/INN)

> <Canonical_Smiles>
CC1CN2CC(=Nc3ccc(Cl)cc3C2(O1)c4ccccc4)O

> <MMDid>
31238

> <Molecular_Formula>
C18H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.09785571

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  2  0
  5 12  1  0
  6 12  1  0
 11 12  1  0
  7 13  1  0
  9 13  2  0
  3 14  2  0
  9 15  1  0
  4 16  2  0
 14 16  1  0
  8 17  1  0
 15 17  2  0
 10 18  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 16 21  1  0
 10 22  1  0
 19 22  2  0
 11 23  1  0
 17 23  1  0
 18 23  1  0
 18 24  2  0
M  END
> <Source_Id>
D01279

> <Synonyms>
Flutoprazepam (JAN/INN)
 Restas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutoprazepam (JAN/INN)

> <Canonical_Smiles>
Fc1ccccc1C2=NCC(=O)N(CC3CC3)c4ccc(Cl)cc24

> <MMDid>
31239

> <Molecular_Formula>
C19H16ClFN2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.09351891

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  1 12  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
 15 17  1  0
 14 18  1  0
 17 18  2  0
 17 19  1  0
 12 20  2  0
 18 21  1  0
 19 22  2  0
 16 23  1  0
 19 23  1  0
M  CHG  2  21  -1  24   1
M  END
> <Source_Id>
D01280

> <Synonyms>
Warfarin potassium (JP15)
 Athrombin-K (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Warfarin potassium (JP15)

> <Canonical_Smiles>
[K+].CC(=O)CC(C1=C([O-])c2ccccc2OC1=O)c3ccccc3

> <MMDid>
31240

> <Molecular_Formula>
C19H15KO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.0607419

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  1 16  1  0
  2 17  1  0
  6 18  1  0
  7 18  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  2  0
 13 21  1  0
 14 22  2  0
 15 22  1  0
 18 23  2  0
 19 23  1  0
 20 23  1  0
 16 24  2  0
 17 25  2  0
 16 26  1  0
 21 26  1  0
 17 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D01281

> <Synonyms>
Cyclofenil (JAN/INN)
 Sexovid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclofenil (JAN/INN)

> <Canonical_Smiles>
CC(=O)Oc1ccc(cc1)C(=C2CCCCC2)c3ccc(OC(=O)C)cc3

> <MMDid>
31241

> <Molecular_Formula>
C23H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.16746

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
M  END
> <Source_Id>
D01282

> <Synonyms>
Etamsylate (JAN/INN)
 Ethamsylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etamsylate (JAN/INN)

> <Canonical_Smiles>
CCNCC.Oc1ccc(O)c(c1)S(=O)(=O)O

> <MMDid>
31242

> <Molecular_Formula>
C10H17NO5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.082745

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  9 14  1  0
 11 14  2  0
  7 15  2  0
  8 15  1  0
 10 16  1  0
 13 16  2  0
 14 16  1  0
 12 17  2  0
 13 17  1  0
 15 18  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  1
 18 25  1  0
  1 26  1  0
  2 26  1  0
 20 26  1  0
 19 27  1  1
 21 27  2  0
 20 28  1  0
 22 28  1  0
 23 28  1  0
 21 29  1  0
 22 30  2  0
 24 31  2  0
 24 32  1  0
 25 33  2  0
 17 34  1  0
 25 34  1  0
 23 35  1  1
 26 35  1  0
M  CHG  2  29  -1  36   1
M  END
> <Source_Id>
D01283

> <Synonyms>
Carindacillin sodium (JAN)
 Carbenicillin indanyl sodium (USP)
 Geocillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carindacillin sodium (JAN)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
31243

> <Molecular_Formula>
C26H25N2NaO6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.133104

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 17  1  0
 16 18  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
 11 29  2  0
 12 29  1  0
 13 30  2  0
 14 30  1  0
 19 31  2  0
 21 31  1  0
 20 32  2  0
 22 32  1  0
 15 33  1  0
 25 33  2  0
 16 34  1  0
 26 34  2  0
 31 35  1  0
 32 36  1  0
 29 37  1  0
 30 38  1  0
 35 39  2  0
 36 40  2  0
 19 41  1  0
 27 41  2  0
 20 42  1  0
 28 42  2  0
 27 43  1  0
 35 43  1  0
 28 44  1  0
 36 44  1  0
 21 45  1  0
 23 45  1  0
 25 45  1  0
 22 46  1  0
 24 46  1  0
 26 46  1  0
 23 47  2  0
 24 48  2  0
 37 49  2  0
 38 50  2  0
 17 51  1  0
 37 51  1  0
 18 52  1  0
 38 52  1  0
 33 53  1  0
 34 54  1  0
 53 54  1  0
M  END
> <Source_Id>
D01284

> <Synonyms>
Bisbentiamine (JAN/INN)
 Beston (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisbentiamine (JAN/INN)

> <Canonical_Smiles>
C\C(=C(\CCOC(=O)c1ccccc1)/SS\C(=C(/C)\N(CC2=CN=C(C)NC2=N)C=O)\CCOC(=O)c3ccccc3)\N(CC4=CN=C(C)NC4=N)C=O

> <MMDid>
31244

> <Molecular_Formula>
C38H42N8O6S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.266874

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  2  0
  6 17  1  0
  6 18  1  0
  7 20  2  0
 11 20  1  0
  8 21  2  0
 12 21  1  0
 13 22  2  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
  9 24  2  0
 20 24  1  0
 10 25  2  0
 21 25  1  0
 19 26  1  0
 22 26  1  0
 23 27  1  0
  1 28  1  0
 17 28  1  0
 19 28  1  0
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  2  0
M  END
> <Source_Id>
D01285

> <Synonyms>
Lofepramine hydrochloride (JAN/USAN)
 Amplit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lofepramine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN(CCCN1c2ccccc2CCc3ccccc13)CC(=O)c4ccc(Cl)cc4

> <MMDid>
31245

> <Molecular_Formula>
C26H28Cl2N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.15786842

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  5 13  1  0
 11 13  2  0
  3 14  2  0
 11 15  1  0
  4 16  2  0
 14 16  1  0
  6 17  1  0
 15 17  2  0
 12 18  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 16 21  1  0
  8 22  1  0
 12 22  1  0
 19 22  1  0
  7 23  1  0
 17 23  1  0
 18 23  1  0
  9 24  1  0
 18 25  2  0
 10 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D01286

> <Synonyms>
Flutazolam (JAN/INN)
 Coreminal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutazolam (JAN/INN)

> <Canonical_Smiles>
OCCN1C(=O)CN2CCOC2(c3ccccc3F)c4cc(Cl)ccc14

> <MMDid>
31246

> <Molecular_Formula>
C19H18ClFN2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.09899891

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  5 12  1  0
  7 13  1  0
  2 14  1  0
  9 14  1  0
  3 15  1  0
 10 15  2  0
 11 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  1
 17 19  1  0
 18 19  2  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
 18 21  1  0
M  END
> <Source_Id>
D01287

> <Synonyms>
Levobupivacaine hydrochloride (JAN/USAN)
 Chirocaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levobupivacaine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCCCN1CCCC[C@@H]1C(=Nc2c(C)cccc2C)O

> <MMDid>
31247

> <Molecular_Formula>
C18H29ClN2O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.19684071

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  1  0
  3 16  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 24  1  0
 17 24  1  0
 22 24  1  0
 23 24  1  0
 18 25  1  0
 22 25  1  0
 19 26  1  0
 23 26  1  0
 25 26  1  0
 20 27  2  0
 20 28  1  0
 21 29  2  0
 22 30  2  0
 23 31  2  0
 17 32  1  0
 21 32  1  0
M  END
> <Source_Id>
D01289

> <Synonyms>
Suxibuzone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suxibuzone (JAN/INN)

> <Canonical_Smiles>
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

> <MMDid>
31248

> <Molecular_Formula>
C24H26N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.179088

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  9 15  1  0
 12 15  1  0
 15 14  1  1
  7 16  2  0
 10 16  1  0
  8 17  1  0
 13 17  2  0
  7 18  1  0
 11 18  2  0
  5 19  1  0
  6 20  2  0
 21  8  1  1
 17 22  1  0
 19 22  2  0
 20 22  1  0
 16 23  1  0
  9 24  1  0
 19 24  1  0
 21 24  1  0
 18 25  1  0
 10 26  2  0
 11 26  1  0
  1 27  1  0
 13 27  1  0
 20 27  1  0
  2 28  1  0
 12 28  1  0
 21 28  1  0
 23 29  2  0
  3 30  1  0
 24 30  1  1
 14 31  1  0
 23 31  1  0
M  END
> <Source_Id>
D01290

> <Synonyms>
Nicergoline (JP15/USAN/INN)
 Sermion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicergoline (JP15/USAN/INN)

> <Canonical_Smiles>
CO[C@]12C[C@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc4cn(C)c5cccc2c45

> <MMDid>
31249

> <Molecular_Formula>
C24H26BrN3O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.1157546

$$$$

  SciTegic01210910592D

 47 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  2  7  2  0
  3  8  2  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 24  1  0
 16 24  2  0
  7 25  1  0
 17 25  2  0
  8 26  1  0
 18 26  2  0
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 19 27  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 10 33  1  0
 20 33  1  0
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 32 33  1  0
 11 34  1  0
 22 34  1  0
 23 34  1  0
 32 34  1  0
 12 35  2  0
 16 35  1  0
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 17 36  1  0
 14 37  2  0
 18 37  1  0
 15 38  2  0
 19 38  1  0
 28 39  2  0
 29 40  2  0
 30 41  2  0
 31 42  2  0
 32 43  1  0
 20 44  1  0
 28 44  1  0
 21 45  1  0
 29 45  1  0
 22 46  1  0
 30 46  1  0
 23 47  1  0
 31 47  1  0
M  END
> <Source_Id>
D01291

> <Synonyms>
Nicomol (JP15/INN)
 Cholexamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicomol (JP15/INN)

> <Canonical_Smiles>
OC1C(COC(=O)c2cccnc2)(COC(=O)c3cccnc3)CCCC1(COC(=O)c4cccnc4)COC(=O)c5cccnc5

> <MMDid>
31250

> <Molecular_Formula>
C34H32N4O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.216931

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 14 15  2  0
 12 16  1  0
 14 16  1  0
 13 17  1  0
  9 18  1  0
 16 18  2  0
  1 19  1  0
 10 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D01292

> <Synonyms>
Medazepam (JP15/INN)
 Pamnace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medazepam (JP15/INN)

> <Canonical_Smiles>
CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
31251

> <Molecular_Formula>
C16H15ClN2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.09237571

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7 10  1  0
  9 10  2  0
  5 11  2  0
  9 12  1  0
  6 13  2  0
 11 13  1  0
  8 14  1  0
 12 14  2  0
 11 15  1  0
 12 15  1  0
 16 17  1  0
 16 18  1  0
 10 19  1  0
 13 20  1  0
 14 21  1  0
 17 21  2  0
 15 22  2  0
 16 22  1  0
 17 23  1  0
 18 24  2  0
  2 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D01293

> <Synonyms>
Ethyl loflazepate (JAN/INN)
 Meilax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl loflazepate (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3N=C1O

> <MMDid>
31252

> <Molecular_Formula>
C18H14ClFN2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.06769891

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  3  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
 14 17  2  0
  7 18  1  0
 14 18  1  0
 19  9  1  1
 17 19  1  0
 20 10  1  1
 19 20  1  0
 21  8  1  1
 20 21  1  0
 22 11  1  1
 21 22  1  0
 23  4  1  1
 12 23  1  0
 22 23  1  0
 24  5  1  1
 13 24  1  0
 23 24  1  0
 15 25  2  0
 16 26  2  0
 15 27  1  0
 18 27  1  1
 16 28  1  0
 24 28  1  0
M  END
> <Source_Id>
D01294

> <Synonyms>
Ethynodiol diacetate (JAN/USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethynodiol diacetate (JAN/USP)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(OC(=O)C)C#C)[C@H]3CCC2=C1

> <MMDid>
31253

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 11  1  0
  5 12  2  0
 10 13  2  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  2  0
 10 18  1  0
 19 21  1  0
 20 22  1  0
 11 23  2  0
 12 23  1  0
 13 23  1  0
 14 24  2  0
 15 24  1  0
 16 25  2  0
 17 25  1  0
 24 26  1  0
 25 26  1  0
 18 27  1  0
 19 27  1  0
 20 27  1  0
 21 28  1  0
 22 28  1  0
 26 28  1  0
M  END
> <Source_Id>
D01295

> <Synonyms>
Cinnarizine (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinnarizine (JAN/USAN/INN)

> <Canonical_Smiles>
C(\C=C\c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4

> <MMDid>
31254

> <Molecular_Formula>
C26H28N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.225248

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 12 15  1  0
 14 16  2  0
  1 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D01296

> <Synonyms>
Methylphenidate hydrochloride (JAN/USP)
 Concerta (TN)
 Metadate (TN)
 Ritalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylphenidate hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.COC(=O)C(C1CCCCN1)c2ccccc2

> <MMDid>
31255

> <Molecular_Formula>
C14H20ClNO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.11825671

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  2  0
  6 15  1  0
  7 16  2  0
 14 16  1  0
 13 17  1  0
 15 18  2  0
 14 19  1  0
  8 20  2  0
 18 20  1  0
 15 21  1  0
 19 21  2  0
  1 22  1  0
  9 22  1  0
 10 22  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 17 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D01297

> <Synonyms>
Pirenzepine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirenzepine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CN1CCN(CC(=O)N2c3ccccc3C(=Nc4cccnc24)O)CC1

> <MMDid>
31256

> <Molecular_Formula>
C19H23Cl2N5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.12288042

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  2  13  -1  14   1
M  END
> <Source_Id>
D01298

> <Synonyms>
Potassium gluconate (JAN/USP)
 Gluconsan-K (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium gluconate (JAN/USP)

> <Canonical_Smiles>
[K+].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
31257

> <Molecular_Formula>
C6H11KO7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.0141869

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
 11 15  1  0
 16 12  1  1
 17  6  1  1
 16 17  1  0
 18  7  1  1
 16 18  1  0
 11 19  2  0
 12 20  2  0
 19 20  1  0
 21  3  1  1
  8 21  1  0
 17 21  1  0
 19 21  1  0
 22  4  1  1
  9 22  1  0
 18 22  1  0
 10 23  1  0
 13 23  1  0
 22 23  1  0
 20 24  1  0
 13 25  2  0
 14 26  2  0
 15 27  2  0
 14 28  1  0
 23 28  1  1
M  END
> <Source_Id>
D01299

> <Synonyms>
Chlormadinone acetate (JP15/USAN)
 Lutoral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlormadinone acetate (JP15/USAN)

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
31258

> <Molecular_Formula>
C23H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.17543771

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  7  9  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
  8 18  1  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  2  0
 13 21  1  0
 14 22  2  0
 15 22  1  0
 16 23  2  0
 17 23  1  0
  3 26  1  0
  5 26  1  0
 24 26  1  0
  4 27  1  0
  6 27  1  0
 25 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  1  0
 21 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 25 32  1  0
 22 33  1  0
 26 33  1  0
 23 34  1  0
 27 34  1  0
M  END
> <Source_Id>
D01300

> <Synonyms>
Clinofibrate (JP15/INN)
 Lipoclin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clinofibrate (JP15/INN)

> <Canonical_Smiles>
CCC(C)(Oc1ccc(cc1)C2(CCCCC2)c3ccc(OC(C)(CC)C(=O)O)cc3)C(=O)O

> <MMDid>
31259

> <Molecular_Formula>
C28H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.25119

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  2 18  1  0
 16 18  2  0
 19 10  1  1
 17 19  1  0
 16 20  1  0
 17 20  1  0
 21 11  1  1
 22 12  1  1
 21 22  1  0
 23 14  1  1
 21 23  1  0
 13 24  1  0
  9 25  1  0
 26  3  1  1
 15 26  1  0
 22 26  1  0
 24 26  1  0
 27  4  1  1
 18 27  1  0
 19 27  1  0
 23 27  1  0
 20 28  2  0
 25 29  2  0
 24 30  1  1
 25 30  1  0
M  END
> <Source_Id>
D01301

> <Synonyms>
Metenolone enanthate (JP15)
 Methenolone enanthate (USAN)
 Primobolan depot (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metenolone enanthate (JP15)

> <Canonical_Smiles>
CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)C=C(C)[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
31260

> <Molecular_Formula>
C27H42O3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.313395

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  4  7  2  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
 10 12  1  0
M  END
> <Source_Id>
D01302

> <Synonyms>
Hydralazine hydrochloride (JP15/USP)
 Apresoline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydralazine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.NN=C1NN=Cc2ccccc12

> <MMDid>
31261

> <Molecular_Formula>
C8H9ClN4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.05157371

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  4 16  1  0
 17 19  1  0
 18 20  1  0
  5 21  2  0
  6 21  1  0
  7 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  2  0
 15 25  1  0
 22 26  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 16 29  1  0
 17 29  1  0
 18 29  1  0
 19 30  1  0
 20 30  1  0
 26 30  1  0
M  END
> <Source_Id>
D01303

> <Synonyms>
Flunarizine hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunarizine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Cl.Fc1ccc(cc1)C(N2CCN(C\C=C\c3ccccc3)CC2)c4ccc(F)cc4

> <MMDid>
31262

> <Molecular_Formula>
C26H28Cl2F2N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.15975982

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  9 12  2  0
  8 13  2  0
 10 14  1  0
 11 14  1  0
 13 14  1  0
  1 15  1  0
 11 15  1  0
 16 20  1  0
 17 21  1  0
 18 21  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source_Id>
D01304

> <Synonyms>
Amezinium metilsulfate (JAN)
 Risumic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amezinium metilsulfate (JAN)

> <Canonical_Smiles>
COC1=CC(=N)C=NN1c2ccccc2.COS(=O)(=O)O

> <MMDid>
31263

> <Molecular_Formula>
C12H15N3O5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.073243

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  1 15  1  0
  2 15  1  0
 13 15  2  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 17 22  1  0
 20 22  1  0
 21 22  1  0
 19 23  2  0
 20 24  2  0
M  END
> <Source_Id>
D01305

> <Synonyms>
Feprazone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Feprazone (JAN/INN)

> <Canonical_Smiles>
CC(=CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)C

> <MMDid>
31264

> <Molecular_Formula>
C20H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.152478

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  9 11  1  0
  7 12  1  0
  8 13  2  0
 12 14  2  0
 13 14  1  0
 10 15  1  0
  6 16  1  0
  9 16  1  0
 11 17  1  0
 15 17  2  0
 15 18  1  0
  1 19  1  0
 12 19  1  0
  2 20  1  0
 13 20  1  0
  3 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D01306

> <Synonyms>
Troxipide (JAN/INN)
 Aplace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Troxipide (JAN/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=NC2CCCNC2)O

> <MMDid>
31265

> <Molecular_Formula>
C15H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.157958

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  8  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  4 11  1  0
  9 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
 12 14  2  0
 10 15  1  0
 12 16  1  0
  1 17  1  0
  8 17  1  0
  2 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D01307

> <Synonyms>
Midodrine hydrochloride (JAN/USAN)
 Pro-Amatine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midodrine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1ccc(OC)c(c1)C(O)CN=C(O)CN

> <MMDid>
31266

> <Molecular_Formula>
C12H19ClN2O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.10333571

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  5 13  1  0
  9 13  2  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  8 21  1  0
 13 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 12 25  1  0
 23 26  1  1
 14 27  2  0
 17 28  1  1
 18 29  2  0
 19 30  1  0
 20 30  1  0
 20 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D01308

> <Synonyms>
Halcinonide (JAN/USP/INN)
 Halog (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halcinonide (JAN/USP/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl

> <MMDid>
31267

> <Molecular_Formula>
C24H32ClFO5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.19223091

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  2  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  4 10  1  0
  7 11  2  0
  9 11  1  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  6 14  1  1
  7 15  1  0
  9 16  2  0
  3 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D01309

> <Synonyms>
Doxifluridine (JP15/INN)
 Furtulon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxifluridine (JP15/INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=C(F)C(=NC2=O)O

> <MMDid>
31268

> <Molecular_Formula>
C9H11FN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.0652012

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  7 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  CHG  2  15  -1  18   1
M  END
> <Source_Id>
D01310

> <Synonyms>
Secobarbital sodium (JAN/USP)
 Seconal sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Secobarbital sodium (JAN/USP)

> <Canonical_Smiles>
[Na+].CCCC(C)C1(CC=C)C(=NC(=O)N=C1[O-])O

> <MMDid>
31269

> <Molecular_Formula>
C12H17N2NaO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.113688

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  4  1  1
  8  9  2  0
  8 10  1  0
  9 12  1  0
 11 12  2  0
 10 14  2  0
 11 14  1  0
  7 15  1  0
 13 16  1  0
 15 16  1  0
  8 17  1  0
 13 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
  5 22  2  0
 12 22  1  0
 13 23  1  1
 17 23  2  0
  3 24  1  0
  6 24  1  0
 14 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  2  0
 15 28  1  1
 16 29  1  1
 17 30  1  0
 18 31  1  0
  7 32  1  0
 18 32  1  0
M  END
> <Source_Id>
D01311

> <Synonyms>
Metrizamide (JAN/USAN/INN)
 Amipaque (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metrizamide (JAN/USAN/INN)

> <Canonical_Smiles>
CN(C(=O)C)c1c(I)c(N=C(C)O)c(I)c(C(=N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)O)c1I

> <MMDid>
31270

> <Molecular_Formula>
C18H22I3N3O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.854096

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 13  2  0
 12 14  2  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  2 18  1  0
 13 19  1  0
 14 20  1  0
 19 21  2  0
 20 22  2  0
 15 23  2  0
 21 23  1  0
 16 24  2  0
 22 24  1  0
 19 25  1  0
 20 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 21 31  1  0
 22 32  1  0
 17 33  2  0
 23 33  1  0
 18 34  2  0
 24 34  1  0
 17 35  1  0
 18 36  1  0
 25 37  2  0
 25 38  1  0
 26 39  2  0
 26 40  1  0
  3 41  1  0
  5 41  1  0
  4 42  1  0
  6 42  1  0
  7 43  1  0
  9 43  1  0
  8 44  1  0
 10 44  1  0
M  END
> <Source_Id>
D01312

> <Synonyms>
Iodoxamic acid (JAN/USAN/INN)
 Endobil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodoxamic acid (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)CCOCCOCCOCCOCCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
31271

> <Molecular_Formula>
C26H26I6N2O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1287.585556

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 10 13  1  0
 13 14  2  0
 11 15  2  0
 14 15  1  0
 13 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 15 20  1  0
  7 21  1  0
  9 21  1  0
 16 21  1  0
 12 22  2  0
 12 23  1  0
 16 24  2  0
M  END
> <Source_Id>
D01313

> <Synonyms>
Iobenzamic acid (JAN/USAN/INN)
 Osbil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iobenzamic acid (JAN/USAN/INN)

> <Canonical_Smiles>
Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I

> <MMDid>
31272

> <Molecular_Formula>
C16H13I3N2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.806022

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
 14 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
  3 20  1  0
 15 20  1  0
 16 20  1  0
 13 21  1  0
 17 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D01314

> <Synonyms>
Dibenzepin hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibenzepin hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN(C)CCN1C(=O)c2ccccc2N(C)c3ccccc13

> <MMDid>
31273

> <Molecular_Formula>
C18H22ClN3O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.14513971

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  CHG  2  22   1  26  -1
M  END
> <Source_Id>
D01315

> <Synonyms>
Methylbenactyzium bromide (JP15/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylbenactyzium bromide (JP15/INN)

> <Canonical_Smiles>
[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
31274

> <Molecular_Formula>
C21H28BrNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.1252566

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 11  1  0
 10 11  1  0
  6 12  1  0
  8 12  2  0
  4 13  2  0
  8 14  1  0
  5 15  2  0
 13 15  1  0
  7 16  1  0
 14 16  2  0
  9 17  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 21  2  0
  9 22  1  0
 11 22  1  0
 18 22  1  0
 17 23  1  0
 10 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D01316

> <Synonyms>
Mexazolam (JAN/INN)
 Melex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mexazolam (JAN/INN)

> <Canonical_Smiles>
CC1COC2(N1CC(=Nc3ccc(Cl)cc23)O)c4ccccc4Cl

> <MMDid>
31275

> <Molecular_Formula>
C18H16Cl2N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.05888342

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
 10 12  1  0
 11 13  2  0
 14 16  1  0
 15 17  1  0
  1 20  1  0
  6 20  1  0
 18 20  2  0
  7 21  2  0
 18 21  1  0
 19 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 22 25  1  0
 23 25  1  0
 24 26  1  0
 14 27  1  0
 15 27  1  0
 19 27  1  0
 16 28  1  0
 17 28  1  0
 25 28  1  0
M  END
> <Source_Id>
D01317

> <Synonyms>
Meclizine hydrochloride (JAN/USP)
 Meclizine dihydrochloride monohydrate
 Antivert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meclizine hydrochloride (JAN/USP)

> <Canonical_Smiles>
O.Cl.Cl.Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1

> <MMDid>
31276

> <Molecular_Formula>
C25H31Cl3N2O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.15019613

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 11  1  0
  5 12  2  0
  6 13  1  0
  7 14  2  0
 10 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  1  0
 19 21  1  0
 20 21  1  0
 16 22  1  0
 17 22  1  0
 18 22  1  0
 21 23  1  0
M  END
> <Source_Id>
D01318

> <Synonyms>
Difenidol hydrochloride (JP15)
 Diphenidol hydrochloride (USAN)
 Cephadol (TN)
 Vontrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difenidol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
31277

> <Molecular_Formula>
C21H28ClNO

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.18594171

$$$$

  SciTegic01210910592D

 48 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 13 25  2  0
 15 25  1  0
 14 26  2  0
 16 26  1  0
  9 27  1  0
 21 27  2  0
 10 28  1  0
 22 28  2  0
 25 29  1  0
 26 30  1  0
 19 31  1  0
 20 32  1  0
 29 33  2  0
 30 34  2  0
 13 35  1  0
 23 35  2  0
 14 36  1  0
 24 36  2  0
 23 37  1  0
 29 37  1  0
 24 38  1  0
 30 38  1  0
 15 39  1  0
 17 39  1  0
 21 39  1  0
 16 40  1  0
 18 40  1  0
 22 40  1  0
 17 41  2  0
 18 42  2  0
 31 43  2  0
 32 44  2  0
 11 45  1  0
 31 45  1  0
 12 46  1  0
 32 46  1  0
 27 47  1  0
 28 48  1  0
 47 48  1  0
M  END
> <Source_Id>
D01319

> <Synonyms>
Bisibuthiamine (JAN)
 Sulbutiamine (INN)
 Youvitan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisibuthiamine (JAN)

> <Canonical_Smiles>
CC(C)C(=O)OCC\C(=C(\C)/N(CC1=CN=C(C)NC1=N)C=O)\SS\C(=C(/C)\N(CC2=CN=C(C)NC2=N)C=O)\CCOC(=O)C(C)C

> <MMDid>
31278

> <Molecular_Formula>
C32H46N8O6S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.298174

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  8 10  2  0
  9 10  1  0
  3 12  1  0
  4 12  1  0
  7 13  2  0
 11 13  2  0
 12 13  1  0
  9 14  2  0
  5 15  1  0
  6 15  1  0
  2 16  1  0
  9 16  1  0
  8 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D01320

> <Synonyms>
Molsidomine (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Molsidomine (JAN/USAN/INN)

> <Canonical_Smiles>
CCOC(=O)N=C1ON=N(=C1)N2CCOCC2

> <MMDid>
31279

> <Molecular_Formula>
C9H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.101506

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  5 13  2  0
 11 13  1  0
  7 14  1  0
 12 14  2  0
 12 15  1  0
 11 16  2  0
 15 16  1  0
  6 17  2  0
 13 17  1  0
  8 18  1  0
 15 18  2  0
 14 19  1  0
  1 20  1  0
  2 20  1  0
  9 20  1  0
 10 21  1  0
 16 21  1  0
 17 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D01321

> <Synonyms>
Zotepine (JAN/INN)
 Setous (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zotepine (JAN/INN)

> <Canonical_Smiles>
CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
31280

> <Molecular_Formula>
C18H18ClNOS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.07976271

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 19  1  1  1
 17 19  1  0
 20  2  1  1
 15 20  1  0
 21  3  1  1
 22  4  1  1
 23  5  1  1
 24  6  1  1
 25  7  1  1
 21 25  1  0
 26  8  1  1
  9 27  1  0
 10 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 19 33  1  0
 22 33  1  0
 21 34  1  0
 23 34  1  0
 22 35  1  0
 24 35  1  0
 26 36  1  0
 31 36  1  0
 30 37  1  0
 23 38  1  0
 24 39  1  0
 37 40  1  0
 41 17  1  1
 18 41  1  0
 38 41  1  0
 12 42  1  0
 13 42  1  0
 30 42  1  1
 27 43  2  0
 28 44  2  0
 29 45  2  0
 38 46  2  0
 39 47  2  0
 14 48  1  0
 31 48  1  1
 18 49  1  0
 41 49  1  0
 20 50  1  0
 40 50  1  0
 26 51  1  0
 32 51  1  0
 25 52  1  0
 39 52  1  0
 27 53  1  0
 34 53  1  1
 28 54  1  0
 36 54  1  1
 29 55  1  0
 37 55  1  1
 32 56  1  1
 35 56  1  1
 33 57  1  1
 40 57  1  1
M  END
> <Source_Id>
D01322

> <Synonyms>
Triacetyloleandomycin (JAN)
 Troleandomycin (USP/INN)
 Tao (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triacetyloleandomycin (JAN)

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3OC(=O)C)N(C)C)[C@H](C)C[C@@]4(CO4)C(=O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@H](C)OC(=O)[C@H]2C)O[C@H](C)[C@H]1OC(=O)C

> <MMDid>
31281

> <Molecular_Formula>
C41H67NO15

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.451074

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  7  2  0
  6  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  8 10  1  0
  4 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
  6 15  1  0
 10 15  1  0
 12 16  2  0
 12 17  1  0
 16 18  1  0
 17 19  2  0
 18 19  1  0
  3 22  1  0
  7 22  1  0
 11 23  1  0
 14 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D01323

> <Synonyms>
Azosemide (JAN/USAN/INN)
 Diart (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azosemide (JAN/USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc(c(NCc2cccs2)cc1Cl)c3nn[nH]n3

> <MMDid>
31282

> <Molecular_Formula>
C12H11ClN6O2S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.00734371

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 13  1  0
 12 13  1  0
  9 14  1  0
 13 15  2  0
 14 16  2  0
 14 17  1  0
 11 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D01325
DB01600

> <Synonyms>
Tiaprofenic acid (JAN/INN)
 Surgam (TN)
Tiaprofenic acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tiaprofenic acid (JAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2

> <MMDid>
31283

> <Molecular_Formula>
C14H12O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.050716

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
  6 13  1  0
  7 14  2  0
 10 15  1  0
 10 16  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 19 20  1  0
 13 21  2  0
 14 21  1  0
 17 22  1  0
 18 22  1  0
  3 23  1  0
  4 23  1  0
 15 23  1  0
 16 24  1  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D01326

> <Synonyms>
Aprindine hydrochloride (JAN/USAN)
 Aspenon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aprindine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3

> <MMDid>
31284

> <Molecular_Formula>
C22H31ClN2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21757571

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
 13  1  1  1
  8 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  9 16  1  0
 17  8  1  1
 18 10  1  1
 17 18  1  0
  9 19  2  0
 10 20  1  0
 19 20  1  0
 11 21  1  0
 12 22  1  0
 23  4  1  1
  7 23  1  0
 19 23  1  0
 24  5  1  1
 11 24  1  0
 17 24  1  0
 18 25  1  0
 21 25  1  0
 23 25  1  0
 13 26  1  0
 22 26  1  0
 24 26  1  0
 20 27  1  1
 25 28  1  1
 14 29  2  0
 15 30  2  0
 16 31  2  0
 21 32  1  1
 22 33  2  0
 12 34  1  0
 14 34  1  0
 15 35  1  0
 26 35  1  1
M  END
> <Source_Id>
D01327

> <Synonyms>
Diflorasone diacetate (JAN/USP)
 Florone (TN)
 Psorcon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflorasone diacetate (JAN/USP)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C

> <MMDid>
31285

> <Molecular_Formula>
C26H32F2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2116114

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  3 10  1  0
  8 10  2  0
  6 11  2  0
  8 12  1  0
  7 13  2  0
 11 13  1  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
  9 18  1  0
 15 18  2  0
  2 19  1  0
 14 19  1  0
 16 19  1  0
 14 20  2  0
 10 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01328
DB01559

> <Synonyms>
Clotiazepam (JP15/INN)
 Rize (TN)
Clotiazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clotiazepam (JP15/INN)

> <Canonical_Smiles>
CCc1cc2C(=NCC(=O)N(C)c2s1)c3ccccc3Cl

> <MMDid>
31286

> <Molecular_Formula>
C16H15ClN2OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.05936171

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 12  3  1  1
 11 12  1  0
  4 13  1  0
 10 13  2  0
  5 14  1  0
 10 14  1  0
 15  7  1  1
 13 15  1  0
 16  8  1  1
 15 16  1  0
 17  6  1  1
 16 17  1  0
 18 11  1  1
 17 18  1  0
 12 19  1  0
 20  2  1  1
  9 20  1  0
 18 20  1  0
 19 20  1  0
 14 21  2  0
 19 22  1  1
M  END
> <Source_Id>
D01329

> <Synonyms>
Oxendolone (JAN/USAN/INN)
 Prostetin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxendolone (JAN/USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]2(C)[C@@H]1O

> <MMDid>
31287

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  4 10  1  0
  5 10  1  0
  6 11  1  0
  8 11  2  0
  7 12  1  0
  9 13  2  0
 11 13  1  0
 12 13  1  0
  8 14  1  0
 10 14  1  0
  9 15  1  0
 14 15  2  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
D01330

> <Synonyms>
Clidanac (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clidanac (JAN/INN)

> <Canonical_Smiles>
OC(=O)C1CCc2cc(C3CCCCC3)c(Cl)cc12

> <MMDid>
31288

> <Molecular_Formula>
C16H19ClO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.10735771

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
M  END
> <Source_Id>
D01331

> <Synonyms>
Betamipron (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamipron (JAN/INN)

> <Canonical_Smiles>
OC(=O)CCN=C(O)c1ccccc1

> <MMDid>
31289

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  6 13  1  0
  7 13  1  0
  4 14  2  0
 12 14  1  0
  5 15  2  0
 14 15  1  0
  8 16  1  0
 12 17  1  0
 13 18  2  0
 15 18  1  0
 16 18  1  0
 16 19  2  0
 17 19  1  0
  1 20  1  0
  9 20  1  0
 10 20  1  0
 17 21  2  0
 11 22  1  0
 19 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D01332

> <Synonyms>
Ketotifen fumarate (JP15/USAN)
 Zaditen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketotifen fumarate (JP15/USAN)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3CC(=O)c4sccc24)CC1.OC(=O)\C=C\C(=O)O

> <MMDid>
31290

> <Molecular_Formula>
C23H23NO5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.129695

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
  8 17  2  0
 16 17  1  0
 15 18  2  0
 15 19  1  0
  9 21  1  0
 18 21  1  0
  1 22  1  0
 18 22  1  0
 20 22  1  0
  2 23  1  0
 19 23  1  0
 20 23  1  0
 10 24  1  0
 11 24  1  0
 12 24  1  0
 13 25  1  0
 14 25  1  0
 16 25  1  0
 19 26  2  0
 20 27  2  0
  3 28  1  0
 17 28  1  0
M  END
> <Source_Id>
D01333

> <Synonyms>
Urapidil (JP15/INN)
 Ebrantil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Urapidil (JP15/INN)

> <Canonical_Smiles>
COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2

> <MMDid>
31291

> <Molecular_Formula>
C20H29N5O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.22704

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  1
  1 14  1  0
  2 14  1  0
  9 14  1  0
  6 15  1  0
  7 15  1  0
 13 15  1  0
 15 16  1  0
  8 17  1  1
 13 17  2  0
  9 18  1  0
 10 18  1  0
 11 18  1  0
 10 19  2  0
 12 20  2  0
 12 21  1  0
 13 22  1  0
 11 23  1  1
 14 23  1  0
M  END
> <Source_Id>
D01334

> <Synonyms>
Ciclacillin (JP15/INN)
 Cyclacillin (USAN)
 Cyclapen-W (TN)
 Vastcillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclacillin (JP15/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
31292

> <Molecular_Formula>
C15H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.140928

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
 11 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
  5 15  2  0
 13 16  1  0
 15 16  1  0
 14 17  1  0
 10 18  2  0
 15 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 16 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D01336

> <Synonyms>
Carbinoxamine maleate (JAN/USP)
 Clistin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbinoxamine maleate (JAN/USP)

> <Canonical_Smiles>
CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(=O)O

> <MMDid>
31293

> <Molecular_Formula>
C20H23ClN2O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.12955071

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 14  1  0
 10 14  1  0
  8 15  2  0
 12 15  1  0
 16 11  1  1
 17 12  1  1
 16 17  1  0
 13 18  1  0
 16 18  1  0
 19 13  1  1
 17 19  1  0
  9 20  1  0
 14 21  1  1
 18 22  1  1
 20 23  2  0
 20 24  1  0
 15 25  1  0
 19 25  1  0
M  CHG  2  24  -1  26   1
M  END
> <Source_Id>
D01337

> <Synonyms>
Epoprostenol sodium (JAN/USAN)
 Flolan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epoprostenol sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2O\C(=C/CCCC(=O)[O-])\C[C@@H]12

> <MMDid>
31294

> <Molecular_Formula>
C20H31NaO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.20692

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 12  1  0
  2 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
  9 15  1  0
 11 16  2  0
 13 16  1  0
 10 17  1  0
 15 17  2  0
 15 18  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 17 20  1  0
 12 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D01338

> <Synonyms>
Ipriflavone (JAN/INN)
 Osten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipriflavone (JAN/INN)

> <Canonical_Smiles>
CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3

> <MMDid>
31295

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910592D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
  2 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
 23  3  1  1
 20 23  1  0
 24  4  1  1
 16 24  1  0
 25  5  1  1
 26  6  1  1
 27 18  1  1
 20 27  1  0
 17 28  1  0
 23 28  1  0
 21 29  1  0
 11 30  1  0
 12 31  1  0
 21 32  1  0
 22 33  1  0
 34 35  1  0
 25 36  1  0
 34 36  1  0
 27 37  1  0
 29 38  1  0
 37 38  1  0
 26 39  1  0
 35 40  1  0
 41  7  1  1
 22 41  1  0
 39 41  1  0
  8 42  1  0
  9 42  1  0
 34 42  1  1
 19 43  2  0
 28 44  1  1
 30 45  2  0
 31 46  2  0
 32 47  2  0
 35 48  1  1
 41 49  1  0
 10 50  1  0
 38 50  1  1
 24 51  1  0
 32 51  1  0
 26 52  1  0
 33 52  1  0
 25 53  1  0
 40 53  1  0
 29 54  1  1
 30 54  1  0
 31 55  1  0
 39 55  1  1
 33 56  1  1
 36 56  1  1
 37 57  1  1
 40 57  1  1
M  END
> <Source_Id>
D01339

> <Synonyms>
Midecamycin (JP15/INN)
 MDM
 Medemycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midecamycin (JP15/INN)

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC(=O)O[C@@H](C)C\C=C\C=C\[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H]([C@@H]2O)N(C)C)[C@@H]1OC

> <MMDid>
31296

> <Molecular_Formula>
C41H67NO15

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.451074

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  2  0
  5  6  1  0
  2  8  1  0
  7  9  1  0
  3 11  1  0
 10 11  1  0
  4 12  1  0
  5 13  1  0
 14 10  1  1
 11 15  2  0
 12 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 15 18  1  0
 17 18  1  0
  6 19  1  0
 14 19  1  0
 18 19  1  0
  8 20  1  0
  9 20  1  0
 14 20  1  0
 12 21  1  0
 13 22  2  0
 19 23  1  1
 16 24  1  0
 17 24  1  1
M  END
> <Source_Id>
D01340

> <Synonyms>
Naloxone hydrochloride (JP15/USP)
 Narcan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naloxone hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.Oc1ccc2C[C@@H]3N(CC=C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
31297

> <Molecular_Formula>
C19H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.12373671

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  9 11  2  0
  9 12  1  0
  2 13  1  0
 12 13  2  0
 10 14  1  0
 11 16  1  0
  3 17  1  0
  4 17  1  0
  7 17  1  0
  5 18  1  0
  6 18  1  0
 14 18  1  0
 10 19  1  0
 12 19  1  0
 15 19  1  0
  8 20  1  0
 14 21  2  0
 15 22  2  0
 13 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D01341

> <Synonyms>
Tiaramide hydrochloride (JP15/USAN)
 Solantal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiaramide hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.OCCN1CCN(CC1)C(=O)CN2C(=O)Sc3ccc(Cl)cc23

> <MMDid>
31298

> <Molecular_Formula>
C15H19Cl2N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.05241842

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 12  2  0
 11 13  2  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
  8 22  2  0
  9 23  1  0
 24 26  2  0
 25 27  2  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  2  0
 24 32  1  0
 19 33  2  0
 25 33  1  0
 20 34  2  0
 32 34  1  0
 21 35  2  0
 33 35  1  0
 26 36  1  0
 27 37  1  0
 22 38  1  0
 23 39  2  0
 34 40  1  0
 36 40  2  0
 35 41  1  0
 37 41  2  0
  1 42  1  0
  2 42  1  0
 38 42  1  0
 40 42  1  0
  3 43  1  0
  4 43  1  0
 39 43  1  0
 41 43  1  0
 28 44  1  0
 36 44  1  0
 38 44  2  0
 29 45  1  0
 37 45  1  0
 39 45  1  0
 30 52  1  0
 46 52  2  0
 47 52  1  0
 48 52  2  0
 31 53  1  0
 49 53  1  0
 50 53  2  0
 51 53  2  0
M  CHG  4  44   1  47  -1  49  -1  54   1
M  END
> <Source_Id>
D01342

> <Synonyms>
Indocyanine green (JAN/USP)
 IC-Green (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indocyanine green (JAN/USP)

> <Canonical_Smiles>
[Na+].CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c5ccc6ccccc6c15

> <MMDid>
31299

> <Molecular_Formula>
C43H47N2NaO6S2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.277325

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
  1 15  1  0
  8 16  2  0
 14 16  1  0
 11 17  1  0
 14 17  1  0
  9 18  2  0
 16 18  1  0
 10 19  2  0
 15 19  1  0
 15 20  1  0
 17 20  2  0
 18 20  1  0
 12 21  2  0
 19 21  1  0
  2 22  1  0
  3 22  1  0
 13 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D01343

> <Synonyms>
Dimetindene maleate (JAN)
 Dimethindene maleate (USAN)
 Forhistal maleate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetindene maleate (JAN)

> <Canonical_Smiles>
CC(C1=C(CCN(C)C)Cc2ccccc12)c3ccccn3.OC(=O)\C=C/C(=O)O

> <MMDid>
31300

> <Molecular_Formula>
C24H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.204908

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
D01344

> <Synonyms>
Fenbufen (JP15/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenbufen (JP15/USAN/INN)

> <Canonical_Smiles>
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2

> <MMDid>
31301

> <Molecular_Formula>
C16H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.094295

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 15 23  1  0
 16 24  1  0
 19 25  2  0
 20 26  2  0
 21 27  2  0
 22 28  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 20 30  1  0
 17 31  1  0
 21 31  1  0
 18 32  1  0
 22 32  1  0
 19 33  1  0
 21 33  1  0
 20 34  1  0
 22 34  1  0
M  END
> <Source_Id>
D01345

> <Synonyms>
Chlorhexidine hydrochloride (JP15/USAN)
 Dantroche hibitane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorhexidine hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.Cl.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <MMDid>
31302

> <Molecular_Formula>
C22H32Cl4N10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.15655084

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  8 10  1  0
  9 11  2  0
  6 12  1  0
  7 13  2  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
  4 16  2  0
  5 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
 20 22  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 20 25  1  0
 21 25  2  0
 19 26  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
M  END
> <Source_Id>
D01346

> <Synonyms>
Bentiromide (JAN/USAN/INN)
 PFD (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bentiromide (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)N=C(O)c3ccccc3)cc1

> <MMDid>
31303

> <Molecular_Formula>
C23H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.137223

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4 10  1  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  7 12  2  0
 11 12  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 12 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D01347

> <Synonyms>
Tramazoline hydrochloride (JAN/USAN)
 Towk (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tramazoline hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.C1CCc2c(C1)cccc2NC3=NCCN3

> <MMDid>
31304

> <Molecular_Formula>
C13H18ClN3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.11892471

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 13  1  0
 11 13  2  0
 10 14  1  0
 12 14  1  0
  7 15  1  0
 16 10  1  1
 15 16  1  0
  8 17  2  0
 18  9  1  1
 16 18  1  0
 13 19  1  0
 15 19  2  0
 17 19  1  0
 11 21  1  0
 17 21  1  0
 14 22  1  1
 20 22  2  0
  3 23  1  0
 12 23  1  0
 18 23  1  0
  4 24  1  0
  5 24  1  0
 20 24  1  0
 20 25  1  0
M  END
> <Source_Id>
D01348

> <Synonyms>
Terguride (JAN/INN)
 Teluron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terguride (JAN/INN)

> <Canonical_Smiles>
CCN(CC)C(=N[C@@H]1C[C@@H]2[C@H](Cc3c[nH]c4cccc2c34)N(C)C1)O

> <MMDid>
31305

> <Molecular_Formula>
C20H28N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.226311

$$$$

  SciTegic01210910592D

 19 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  8  1  0
  7  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  6 13  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
M  END
> <Source_Id>
D01349

> <Synonyms>
Pirbuterol hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirbuterol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Cl.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1

> <MMDid>
31306

> <Molecular_Formula>
C12H22Cl2N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10074842

$$$$

  SciTegic01210910592D

 95 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  1  1  1
  6  3  1  1
  6 10  1  0
  7 11  1  0
  8 11  1  0
  7 12  1  0
  9 13  1  0
 10 13  1  0
 12 14  1  0
  8 15  1  0
 14 15  1  0
  9 17  1  0
 16 18  1  0
  4 21  1  0
  5 21  1  0
 16 21  1  0
 19 22  2  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
  2 26  1  0
  9 26  1  1
  7 27  1  1
 19 27  1  0
  8 28  1  1
 20 28  1  0
  3 29  1  0
  4 30  2  0
 10 31  1  1
 11 32  1  1
 12 33  1  1
 13 34  1  1
 14 35  1  1
 21 36  1  1
  5 37  1  0
 18 37  1  0
  6 38  1  0
 17 38  1  0
 15 39  1  1
 18 39  1  1
 16 40  1  1
 17 40  1  1
 45 41  1  1
 46 43  1  1
 46 50  1  0
 47 51  1  0
 48 51  1  0
 47 52  1  0
 49 53  1  0
 50 53  1  0
 52 54  1  0
 48 55  1  0
 54 55  1  0
 49 57  1  0
 56 58  1  0
 44 61  1  0
 45 61  1  0
 56 61  1  0
 59 62  2  0
 59 63  1  0
 60 64  2  0
 60 65  1  0
 42 66  1  0
 49 66  1  1
 47 67  1  1
 59 67  1  0
 48 68  1  1
 60 68  1  0
 43 69  1  0
 44 70  2  0
 50 71  1  1
 51 72  1  1
 52 73  1  1
 53 74  1  1
 54 75  1  1
 61 76  1  1
 45 77  1  0
 58 77  1  0
 46 78  1  0
 57 78  1  0
 55 79  1  1
 58 79  1  1
 56 80  1  1
 57 80  1  1
 81 85  1  0
 82 85  1  0
 83 85  2  0
 84 85  2  0
 86 90  1  0
 87 90  1  0
 88 90  2  0
 89 90  2  0
 91 95  1  0
 92 95  1  0
 93 95  2  0
 94 95  2  0
M  END
> <Source_Id>
D01350

> <Synonyms>
Streptomycin sulfate (JP15/USP)
 Streptomycin sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Streptomycin sulfate (JP15/USP)

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@H](C)[C@]2(O)C=O.CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@@H]5[C@@H]
(O[C@@H]6[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]6NC(=N)N)O[C@H](C)[C@]5(O)C=O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
31307

> <Molecular_Formula>
C42H84N14O36S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
14

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1456.433489

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  5 12  1  0
  9 12  2  0
 10 13  1  0
 11 13  1  0
  6 14  1  0
  3 15  2  0
  4 16  2  0
 15 16  1  0
  7 17  1  0
 14 17  2  0
  9 18  1  0
 14 18  1  0
 15 19  1  0
 12 20  1  0
  8 21  1  0
 18 21  2  0
 16 22  1  0
 17 22  1  0
 10 23  1  0
 13 24  1  0
 19 25  2  0
 11 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D01351

> <Synonyms>
Glafenine (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glafenine (JAN/INN)

> <Canonical_Smiles>
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23

> <MMDid>
31308

> <Molecular_Formula>
C19H17ClN2O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.08768571

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
 26 29  1  0
 27 29  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
M  END
> <Source_Id>
D01352

> <Synonyms>
Dinoprost tromethamine (JAN/USP)
 Prostin F2 alpha (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dinoprost tromethamine (JAN/USP)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)O.NC(CO)(CO)CO

> <MMDid>
31309

> <Molecular_Formula>
C24H45NO8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.314519

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  2  0
  2 13  1  0
 11 13  1  0
 12 13  1  0
  4 14  1  0
  5 14  1  0
  9 14  1  0
 11 15  2  0
  6 16  1  0
  7 16  1  0
  3 17  1  0
 10 17  1  0
M  END
> <Source_Id>
D01353

> <Synonyms>
Emorfazone (JAN/INN)
 Pentoil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emorfazone (JAN/INN)

> <Canonical_Smiles>
CCOC1=C(C=NN(C)C1=O)N2CCOCC2

> <MMDid>
31310

> <Molecular_Formula>
C11H17N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.126992

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 10  1  0
  8 10  2  0
  4 11  2  0
  8 12  1  0
  5 13  2  0
 11 13  1  0
  7 14  1  0
 12 14  2  0
  9 15  1  0
 11 16  1  0
 12 16  1  0
 10 17  1  0
 13 18  1  0
  9 19  1  0
 16 19  2  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 15 21  2  0
M  END
> <Source_Id>
D01354
DB01567

> <Synonyms>
Fludiazepam (JP15/INN)
 Erispan (TN)
Fludiazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fludiazepam (JP15/INN)

> <Canonical_Smiles>
CN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <MMDid>
31311

> <Molecular_Formula>
C16H12ClFN2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.06221891

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  8 13  1  0
 11 13  2  0
  7 14  1  0
 14 12  1  1
  9 15  2  0
 11 15  1  0
 10 16  1  0
 13 16  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
 16 18  1  1
  3 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D01355

> <Synonyms>
Tramadol hydrochloride (JAN/USAN)
 Ultram (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tramadol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1cccc(c1)[C@@]2(O)CCCC[C@H]2CN(C)C

> <MMDid>
31312

> <Molecular_Formula>
C16H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.16520671

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 11  2  0
 10 11  1  0
  5 12  2  0
  6 12  1  0
  9 14  1  0
 13 14  2  0
 10 15  2  0
 13 15  1  0
 13 16  1  0
  1 19  1  0
  7 19  1  0
  8 20  1  0
 11 20  1  0
 12 21  1  0
 16 21  1  0
 17 21  2  0
 18 21  2  0
M  CHG  2  16  -1  22   1
M  END
> <Source_Id>
D01356

> <Synonyms>
Glymidine sodium (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glymidine sodium (JAN/USAN/INN)

> <Canonical_Smiles>
[Na+].COCCOc1cnc([N-]S(=O)(=O)c2ccccc2)nc1

> <MMDid>
31313

> <Molecular_Formula>
C13H14N3NaO4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.060273

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  2  0
 16  2  1  1
 12 16  1  0
  8 17  1  0
 13 17  2  0
 10 18  1  0
 13 18  1  0
 19  9  1  1
 20 12  1  1
 19 20  1  0
 14 21  1  0
 15 22  1  0
  7 23  1  0
 24  3  1  1
 11 24  1  0
 17 24  1  0
 25  4  1  1
 14 25  1  0
 20 25  1  0
 19 26  1  0
 21 26  1  0
 24 26  1  0
 16 27  1  0
 22 27  1  0
 25 27  1  0
 26 28  1  1
 15 29  1  0
 18 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 23 34  1  0
 27 34  1  1
M  END
> <Source_Id>
D01357

> <Synonyms>
Betamethasone valerate (JP15/USP)
 Beta-Val (TN)
 Luxiq (TN)
 Rinderon-V (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone valerate (JP15/USP)

> <Canonical_Smiles>
CCCCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)CO

> <MMDid>
31314

> <Molecular_Formula>
C27H37FO6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.2574182

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  6 14  2  0
 12 14  1  0
  7 15  2  0
 12 15  1  0
  8 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 13 18  1  0
 16 18  1  0
  1 19  1  0
 10 19  1  0
 13 19  1  0
 11 20  1  0
 17 20  1  0
 18 20  1  0
M  END
> <Source_Id>
D01358

> <Synonyms>
Mianserin hydrochloride (JAN/USAN)
 Tetramide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mianserin hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN1CCN2C(C1)c3ccccc3Cc4ccccc24

> <MMDid>
31315

> <Molecular_Formula>
C18H21ClN2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.13932571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  5  2  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
  6 14  1  0
  7 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  8 20  2  0
  9 21  2  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 18 24  1  0
 22 24  1  0
 14 25  1  0
 15 25  1  0
 16 25  1  0
  2 26  1  0
 22 26  1  0
 23 26  1  0
 23 27  2  0
 17 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D01359

> <Synonyms>
Etomidoline (JAN/INN)
 Smedolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etomidoline (JAN/INN)

> <Canonical_Smiles>
CCN1C(Nc2ccc(OCCN3CCCCC3)cc2)c4ccccc4C1=O

> <MMDid>
31316

> <Molecular_Formula>
C23H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.225977

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  1  0
 12 16  1  0
 10 17  1  0
M  END
> <Source_Id>
D01360

> <Synonyms>
Clenbuterol hydrochloride (JAN)
 Spiropent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clenbuterol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1

> <MMDid>
31317

> <Molecular_Formula>
C12H19Cl3N2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.05629613

$$$$

  SciTegic01210910592D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
  2 16  1  0
 17 18  1  0
 22  3  1  1
 20 22  1  0
 23  4  1  1
 19 23  1  0
 24  5  1  1
 25  6  1  1
 26  7  1  1
 27  8  1  1
 19 28  1  0
 29 15  1  1
 17 30  1  0
 18 31  1  0
 21 32  1  0
 22 33  1  0
 24 33  1  0
 25 34  1  0
 26 34  1  0
 28 35  1  0
 24 36  1  0
 27 37  1  0
 25 38  1  0
 26 39  1  0
 35 40  1  0
 41  9  1  1
 20 41  1  0
 38 41  1  0
 42 10  1  1
 21 42  1  0
 37 42  1  0
 43 11  1  1
 29 43  1  0
 36 43  1  0
 12 44  1  0
 13 44  1  0
 28 44  1  1
 30 45  2  0
 31 46  2  0
 33 47  2  0
 36 48  1  1
 37 49  1  1
 39 50  2  0
 41 51  1  0
 43 52  1  0
 14 53  1  0
 42 53  1  0
 16 54  1  0
 30 54  1  0
 23 55  1  0
 40 55  1  0
 27 56  1  0
 32 56  1  0
 29 57  1  0
 39 57  1  0
 31 58  1  0
 35 58  1  1
 32 59  1  1
 34 59  1  1
 38 60  1  1
 40 60  1  1
M  END
> <Source_Id>
D01361

> <Synonyms>
Erythromycin ethylsuccinate (JP15/USP)
 E.E.S. (TN)
 Eryped (TN)
 Erythrocin W (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin ethylsuccinate (JP15/USP)

> <Canonical_Smiles>
CCOC(=O)CCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(OC)[C@H](O)[C@@H](C)O3)[C@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@]2(C)O)O[C@@H](C)C[C@H]1N(C)C

> <MMDid>
31318

> <Molecular_Formula>
C43H75NO16

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.508589

$$$$

  SciTegic01210910592D

 13 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Pt  0  2
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  3   8  -1  10  -1  13   2
M  END
> <Source_Id>
D01363

> <Synonyms>
Carboplatin (JAN/USP/INN)
 Paraplatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carboplatin (JAN/USP/INN)

> <Canonical_Smiles>
N.N.[Pt+2].[O-]C(=O)C1(CCC1)C(=O)[O-]

> <MMDid>
31319

> <Molecular_Formula>
C6H12N2O4Pt

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.039638

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  9  1  0
  7  9  1  0
  8  9  2  0
  5 10  1  0
  6 10  1  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
 11 13  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
D01364

> <Synonyms>
Ciclopirox olamine (JAN/USP)
 Loprox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclopirox olamine (JAN/USP)

> <Canonical_Smiles>
CC1=CC(=O)N(O)C(=C1)C2CCCCC2.NCCO

> <MMDid>
31320

> <Molecular_Formula>
C14H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.178693

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  1  0
  9 11  2  0
  7 12  1  0
 11 12  1  0
 10 13  2  0
 11 13  1  0
  9 14  1  0
 10 15  1  0
 14 15  2  0
  8 16  1  0
 12 17  2  0
 16 18  2  0
 16 19  1  0
  4 20  1  0
 13 20  1  0
  5 21  1  0
 14 21  1  0
  6 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D01365

> <Synonyms>
Trepibutone (JP15/INN)
 Supacal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trepibutone (JP15/INN)

> <Canonical_Smiles>
CCOc1cc(OCC)c(cc1OCC)C(=O)CCC(=O)O

> <MMDid>
31321

> <Molecular_Formula>
C16H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.14164

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  2  0
 11 12  1  0
  3 13  2  0
  4 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 14 17  1  0
  1 19  1  0
  2 19  1  0
 18 19  1  0
 15 20  1  0
 12 21  1  0
 17 21  1  0
 17 22  2  0
 18 23  2  0
 18 24  1  0
 16 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D01366
DB01393

> <Synonyms>
Bezafibrate (JP15/USAN/INN)
 Bezatol SR (TN)
Bezafibrate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bezafibrate (JP15/USAN/INN)

> <Canonical_Smiles>
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O

> <MMDid>
31322

> <Molecular_Formula>
C19H20ClNO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.10808671

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  6  8  1  0
 12  1  1  1
  9 12  1  0
  2 13  1  0
  5 14  1  0
 10 14  1  0
 15  6  1  1
 10 16  2  0
 12 16  1  0
 17  9  1  1
 15 17  1  0
 11 18  1  0
 19  3  1  1
  7 19  1  0
 16 19  1  0
 20  4  1  1
 11 20  1  0
 15 20  1  0
  8 21  1  0
 13 21  1  0
 20 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  1  0
 22 23  1  1
 13 24  2  0
 14 25  2  0
 18 26  1  1
 21 27  1  1
M  END
> <Source_Id>
D01367

> <Synonyms>
Fluorometholone (JP15/USP/INN)
 NSC 33001
 Fluor-op (TN)
 Fml (TN)
 Oxylone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluorometholone (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
31323

> <Molecular_Formula>
C22H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.2049882

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  1 12  1  0
  2 13  1  0
 14 10  1  1
 15  9  1  1
 16  6  1  1
 14 16  1  0
 17  5  1  1
 14 17  1  0
 18  9  1  1
 15 18  1  0
 11 19  2  0
 10 20  2  0
 19 20  1  0
 11 21  1  0
 15 21  1  0
 22  3  1  1
  7 22  1  0
 16 22  1  0
 23  4  1  1
 17 23  1  0
 18 23  1  0
 19 23  1  0
  8 24  1  0
 12 24  1  0
 22 24  1  0
 20 25  1  0
 12 26  2  0
 13 27  2  0
 21 28  2  0
 13 29  1  0
 24 29  1  1
M  END
> <Source_Id>
D01368

> <Synonyms>
Cyproterone acetate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyproterone acetate (JAN/USAN)

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
31324

> <Molecular_Formula>
C24H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.17543771

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  1 15  1  0
  5 15  1  0
 11 15  2  0
  7 16  1  0
  9 16  1  0
 12 16  2  0
 13 17  1  0
 14 17  1  0
  6 18  2  0
 11 18  1  0
  8 19  1  0
 12 20  1  0
 19 20  2  0
 10 21  1  0
 13 21  1  0
 17 22  1  0
  2 23  1  0
 19 23  1  0
  3 24  1  0
 20 24  1  0
 14 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D01369

> <Synonyms>
Bevantolol hydrochloride (JAN/USAN)
 Calvan (TN)
 Vantol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bevantolol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC

> <MMDid>
31325

> <Molecular_Formula>
C20H28ClNO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.17068671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
  8 12  1  0
  3 13  2  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
  9 15  2  0
 10 15  1  0
  3 16  1  0
  6 16  1  1
  9 16  1  0
  2 17  1  0
  4 18  1  1
  5 19  1  0
  6 19  1  0
M  END
> <Source_Id>
D01370

> <Synonyms>
Cladribine (JAN/USAN/INN)
 Leustatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cladribine (JAN/USAN/INN)

> <Canonical_Smiles>
Nc1nc(Cl)nc2c1ncn2[C@@H]3C[C@@H](O)[C@H](CO)O3

> <MMDid>
31326

> <Molecular_Formula>
C10H12ClN5O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.06286771

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
  7 11  1  0
  7 12  1  0
 10 13  1  0
  8 15  2  0
 10 16  1  0
 15 16  1  0
  9 17  2  0
 15 17  1  0
 14 18  2  0
 16 19  2  0
 20 19  1  1
 18 21  1  0
 22  3  1  1
 11 22  1  0
 14 22  1  0
 20 22  1  0
 12 23  1  0
 13 23  1  0
 20 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 21 25  2  0
  4 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D01371

> <Synonyms>
Vinpocetine (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinpocetine (JAN/USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]23)n1c5ccccc45

> <MMDid>
31327

> <Molecular_Formula>
C22H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.199428

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 11 18  1  0
  4 19  2  0
 13 19  1  0
  5 20  2  0
 14 20  1  0
 10 21  1  0
 12 21  2  0
  1 22  1  0
  6 22  1  0
  7 22  1  0
  8 23  1  0
  9 23  1  0
 17 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 15 25  2  0
 17 26  2  0
 16 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D01372
DB01198

> <Synonyms>
Zopiclone (JAN/INN)
 Amoban (TN)
 Zopiclone (TN)
Zopiclone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Zopiclone (JAN/INN)

> <Canonical_Smiles>
CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4

> <MMDid>
31328

> <Molecular_Formula>
C17H17ClN6O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.10506671

$$$$

  SciTegic01210910592D

 58 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  1 13  1  0
  9 13  1  0
  3 14  2  0
  4 14  1  0
  9 14  1  0
  5 15  1  0
 10 15  2  0
  6 16  2  0
  7 16  1  0
 10 17  1  0
  8 18  1  0
 17 18  2  0
 11 19  1  0
 15 19  1  0
 11 20  1  0
 13 20  1  0
 12 21  2  0
 17 21  1  0
 12 22  1  0
 18 23  1  0
 19 24  1  0
  2 25  1  0
 16 25  1  0
 28 31  1  0
 29 32  2  0
 30 33  2  0
 26 38  1  0
 34 38  1  0
 28 39  2  0
 29 39  1  0
 34 39  1  0
 30 40  1  0
 35 40  2  0
 31 41  2  0
 32 41  1  0
 35 42  1  0
 33 43  1  0
 42 43  2  0
 36 44  1  0
 40 44  1  0
 36 45  1  0
 38 45  1  0
 37 46  2  0
 42 46  1  0
 37 47  1  0
 43 48  1  0
 44 49  1  0
 27 50  1  0
 41 50  1  0
 51 52  2  0
 51 53  1  0
 52 54  1  0
 53 55  2  0
 53 56  1  0
 54 57  2  0
 54 58  1  0
M  END
> <Source_Id>
D01373

> <Synonyms>
Formoterol fumarate (USAN)
 Foradil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Formoterol fumarate (USAN)

> <Canonical_Smiles>
COc1ccc(CC(C)NCC(O)c2ccc(O)c(c2)N=CO)cc1.COc3ccc(CC(C)NCC(O)c4ccc(O)c(c4)N=CO)cc3.OC(=O)\C=C\C(=O)O

> <MMDid>
31329

> <Molecular_Formula>
C42H52N4O12

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.358176

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  3 12  1  0
 10 13  1  0
 11 14  1  0
  6 15  2  0
  8 15  1  0
 16  7  1  1
 15 16  1  0
 17 10  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19 11  1  1
 18 19  1  0
 20  2  1  1
 13 20  1  0
 19 20  1  0
 12 21  1  0
 14 21  1  0
 20 21  1  0
 21 22  1  1
M  END
> <Source_Id>
D01374

> <Synonyms>
Allylestrenol (JAN/INN)
 Perselin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Allylestrenol (JAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CCCC[C@@H]34)[C@H]1CC[C@@]2(O)CC=C

> <MMDid>
31330

> <Molecular_Formula>
C21H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.245315

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
  1 13  1  0
 11 13  2  0
  2 14  1  0
 15  5  1  1
 12 15  1  0
 11 16  1  0
 12 16  1  0
 17  6  1  1
 18  7  1  1
 17 18  1  0
 19  9  1  1
 17 19  1  0
  8 20  1  0
 21  3  1  1
 10 21  1  0
 18 21  1  0
 20 21  1  0
 22  4  1  1
 13 22  1  0
 15 22  1  0
 19 22  1  0
 14 23  2  0
 16 24  2  0
 14 25  1  0
 20 25  1  1
M  END
> <Source_Id>
D01375

> <Synonyms>
Metenolone acetate (JP15)
 Methenolone acetate (USAN)
 Primobolan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metenolone acetate (JP15)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)C=C(C)[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
31331

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  2  0
  5 17  2  0
 11 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  2  0
 12 21  1  0
M  END
> <Source_Id>
D01376

> <Synonyms>
Iodamide (JP15/USAN/INN)
 Jodomiron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodamide (JP15/USAN/INN)

> <Canonical_Smiles>
CC(=NCc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O

> <MMDid>
31332

> <Molecular_Formula>
C12H11I3N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.785287

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
  3 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
 21 22  2  0
  4 23  1  0
  5 23  1  0
 17 23  1  0
 18 23  1  0
M  CHG  2  23   1  24  -1
M  END
> <Source_Id>
D01377

> <Synonyms>
Prifinium bromide (JAN/INN)
 Padrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prifinium bromide (JAN/INN)

> <Canonical_Smiles>
[Br-].CC[N+]1(CC)CCC(=C(c2ccccc2)c3ccccc3)C1C

> <MMDid>
31333

> <Molecular_Formula>
C22H28BrN

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.1405116

$$$$

  SciTegic01210910592D

 28 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  9  1  0
  8 10  1  0
  3 14  1  0
 13 14  2  0
 15  4  1  1
 11 15  1  0
  7 16  1  0
 11 16  1  0
  8 17  1  0
  5 18  1  0
 17 18  1  0
 12 19  1  0
 19 14  1  1
 20 12  1  1
  6 21  1  0
 22  1  1  1
  9 22  1  0
 15 22  1  0
 17 22  1  0
 23  2  1  1
 10 23  1  0
 19 23  1  0
 18 24  1  0
 20 24  1  0
 23 24  1  0
 16 25  1  1
 21 26  2  0
 13 27  1  0
 21 27  1  0
 20 28  1  0
 24 28  1  1
M  END
> <Source_Id>
D01378

> <Synonyms>
Bufogenin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bufogenin (JAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H](O)C[C@@H]1CCC3C2CC[C@]4(C)[C@@H](C[C@@H]5O[C@@]345)C6=COC(=O)C=C6

> <MMDid>
31334

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 16  1  1  1
  4 17  1  0
 15 17  2  0
  5 18  1  0
 14 18  2  0
  8 19  1  0
 14 19  1  0
 10 20  1  0
 20 17  1  1
 21  9  1  1
 22  6  1  1
 21 22  1  0
  7 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28  2  1  1
 11 28  1  0
 18 28  1  0
 21 28  1  0
 29  3  1  1
 12 29  1  0
 20 29  1  0
 13 30  1  0
 22 30  1  0
 29 30  1  0
 23 31  2  0
 24 32  1  1
 25 33  1  1
 26 34  1  1
 30 35  1  1
 15 36  1  0
 23 36  1  0
 16 37  1  0
 27 37  1  0
 19 38  1  1
 27 38  1  0
M  END
> <Source_Id>
D01379

> <Synonyms>
Proscillaridin (JAN/USAN/INN)
 Talusin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proscillaridin (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H]1OC(O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](CC[C@]5(O)[C@H]4CCC3=C2)C6=COC(=O)C=C6)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
31335

> <Molecular_Formula>
C30H42O8

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.28797

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 13  2  0
 13 14  1  0
  4 15  1  0
 11 15  1  0
 12 16  1  0
 14 16  1  0
 15 16  1  0
 14 17  2  0
M  END
> <Source_Id>
D01380

> <Synonyms>
Isopropylantipyrine (JP15)
 Propyphenazone (INN)
 Yoshipyrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isopropylantipyrine (JP15)

> <Canonical_Smiles>
CC(C)C1=C(C)N(C)N(C1=O)c2ccccc2

> <MMDid>
31336

> <Molecular_Formula>
C14H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.141913

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  4  8  2  0
  6  9  1  0
  7 10  1  0
  3 11  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
  8 13  1  0
  5 14  1  0
 12 14  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source_Id>
D01381

> <Synonyms>
Crotamiton (JAN/USP/INN)
 Eurax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Crotamiton (JAN/USP/INN)

> <Canonical_Smiles>
CCN(C(=O)\C=C\C)c1ccccc1C

> <MMDid>
31337

> <Molecular_Formula>
C13H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.131014

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
  3 11  1  0
  7 11  1  0
  8 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
M  END
> <Source_Id>
D01382

> <Synonyms>
Metharbital (JAN/INN)
 Gemonil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metharbital (JAN/INN)

> <Canonical_Smiles>
CCC1(CC)C(=NC(=O)N(C)C1=O)O

> <MMDid>
31338

> <Molecular_Formula>
C9H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.100443

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
  7 13  2  0
  8 13  1  0
  9 15  1  0
 10 15  1  0
 13 15  1  0
 14 15  1  0
  2 16  1  0
 11 16  1  0
 12 16  1  0
 14 17  2  0
  3 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D01383

> <Synonyms>
Pethidine hydrochloride (JP15)
 Meperidine hydrochloride (USP)
 Demerol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pethidine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CCOC(=O)C1(CCN(C)CC1)c2ccccc2

> <MMDid>
31339

> <Molecular_Formula>
C15H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.13390671

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  8  9  2  0
  1 13  1  0
  4 13  1  0
 10 13  2  0
  6 14  1  0
 11 14  1  0
  7 15  1  0
 11 15  1  0
  5 16  2  0
 10 16  1  0
  8 17  1  0
 12 17  2  0
  9 18  1  0
 14 18  1  0
 12 19  1  0
 15 19  1  0
 18 19  2  0
  2 21  1  0
 16 21  1  0
 20 21  1  0
 17 22  1  0
 20 22  1  0
 20 23  2  0
M  END
> <Source_Id>
D01384

> <Synonyms>
Tolciclate (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolciclate (JAN/USAN/INN)

> <Canonical_Smiles>
CN(C(=S)Oc1ccc2C3CCC(C3)c2c1)c4cccc(C)c4

> <MMDid>
31340

> <Molecular_Formula>
C20H21NOS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.134385

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 10  1  0
  7 11  1  0
 11 12  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
 12 14  1  0
 13 15  2  0
  8 16  1  0
 11 16  1  0
 15 16  1  0
 14 17  2  0
M  END
> <Source_Id>
D01385
DB05266

> <Synonyms>
Ibudilast (JAN/INN)
 Ketas (TN)
MN-166

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ibudilast (JAN/INN)

> <Canonical_Smiles>
CC(C)C(=O)c1c(nn2ccccc12)C(C)C

> <MMDid>
31341

> <Molecular_Formula>
C14H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.141913

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  1
M  END
> <Source_Id>
D01386

> <Synonyms>
Ephedrine hydrochloride (JP15/USP)
 Ephedrine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ephedrine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN[C@H](C)[C@@H](O)c1ccccc1

> <MMDid>
31342

> <Molecular_Formula>
C10H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.09204171

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  4  9  1  0
  5 10  1  0
  8 11  2  0
  1 16  1  0
  6 17  1  0
 12 17  2  0
  8 18  1  0
 12 18  1  0
 19  7  1  1
 20 13  1  1
 19 20  1  0
 14 21  1  0
 15 22  1  0
 23 13  1  1
 24  2  1  1
 11 24  1  0
 17 24  1  0
 25  3  1  1
 14 25  1  0
 20 25  1  0
  9 26  1  0
 10 26  1  0
 19 27  1  0
 21 27  1  0
 24 27  1  0
 28 22  1  1
 23 28  1  0
 25 28  1  0
 27 29  1  1
 16 30  2  0
 18 31  2  0
 21 32  1  1
 22 33  2  0
 15 34  1  0
 16 34  1  0
 23 35  1  0
 26 35  1  0
 26 36  1  0
 28 36  1  0
M  END
> <Source_Id>
D01387

> <Synonyms>
Amcinonide (JAN/USP/INN)
 Cyclocort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amcinonide (JAN/USP/INN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@H]1C[C@@H]4[C@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@H](O)C[C@]24C

> <MMDid>
31343

> <Molecular_Formula>
C28H35FO7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.2366832

$$$$

  SciTegic01210910592D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  9  2  0
  6 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  2  0
 16 18  2  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 15 21  1  0
 16 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
 19 29  1  0
 14 30  2  0
 20 30  1  0
 13 31  1  0
 14 32  1  0
 21 33  2  0
 21 34  1  0
 22 35  2  0
 22 36  1  0
  1 37  1  0
  2 37  1  0
  3 38  1  0
  7 38  1  0
  4 39  1  0
  8 39  1  0
M  END
> <Source_Id>
D01388

> <Synonyms>
Iotroxic acid (JP15/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iotroxic acid (JP15/USAN/INN)

> <Canonical_Smiles>
OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)COCCOCCOCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
31344

> <Molecular_Formula>
C22H18I6N2O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1215.528041

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  2  0
 11 16  2  0
 15 16  1  0
 12 17  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 13 19  1  0
 17 20  1  0
M  END
> <Source_Id>
D01389

> <Synonyms>
Clofedanol hydrochloride (JP15)
 Chlophedianol hydrochloride (USAN)
 Coldrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofedanol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CN(C)CCC(O)(c1ccccc1)c2ccccc2Cl

> <MMDid>
31345

> <Molecular_Formula>
C17H21Cl2NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.10001942

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  6 12  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
M  END
> <Source_Id>
D01390

> <Synonyms>
dl-Isoprenaline hydrochloride (JAN)
 Isoproterenol hydrochloride (USP)
 Isuprel (TN)
 Proternol-S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
dl-Isoprenaline hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)c1ccc(O)c(O)c1

> <MMDid>
31346

> <Molecular_Formula>
C11H18ClNO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.09752171

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  5 10  1  0
  6 11  1  0
M  END
> <Source_Id>
D01391

> <Synonyms>
Bromovalerylurea (JP15)
 Bromisoval (INN)
 Bromisovalum
 Bromovalerylurea (TN)
 Bromural (TN)
 Brovarin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromovalerylurea (JP15)

> <Canonical_Smiles>
CC(C)C(Br)C(=NC(=N)O)O

> <MMDid>
31347

> <Molecular_Formula>
C6H11BrN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.0003906

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  1  0
  4  8  2  0
  6  9  1  0
  7 10  1  0
  2 11  2  0
  4 11  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  1
  1 13  1  0
  5 14  1  1
  6 15  1  1
  7 16  2  0
  8 17  1  0
  3 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D01392

> <Synonyms>
Mizoribine (JAN/INN)
 Bredinin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mizoribine (JAN/INN)

> <Canonical_Smiles>
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1O

> <MMDid>
31348

> <Molecular_Formula>
C9H13N3O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.080437

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  5  1  0
  2  6  1  0
  4  6  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
 10 11  2  0
M  END
> <Source_Id>
D01393

> <Synonyms>
Piperazine phosphate (JP15)
 Piperazine phosphate monohydrate
 Pincets (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperazine phosphate (JP15)

> <Canonical_Smiles>
O.OP(=O)(O)O.C1CNCCN1

> <MMDid>
31349

> <Molecular_Formula>
C4H15N2O5P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.07186

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  1  0
  5  9  1  0
  6 10  2  0
  7 12  1  0
 11 12  2  0
  9 13  2  0
 11 13  1  0
  8 14  2  0
 10 15  1  0
 11 15  1  0
 14 15  1  0
  3 16  1  0
  9 16  1  0
  4 17  1  0
 10 17  1  0
M  END
> <Source_Id>
D01394

> <Synonyms>
Epirizole (JP15/USAN)
 Mebron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epirizole (JP15/USAN)

> <Canonical_Smiles>
COc1cc(C)nc(n1)n2nc(C)cc2OC

> <MMDid>
31350

> <Molecular_Formula>
C11H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.111676

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  6  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
  7 12  1  0
 10 13  2  0
 10 14  1  0
M  END
> <Source_Id>
D01395

> <Synonyms>
Actarit (JAN/INN)
 Orcl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Actarit (JAN/INN)

> <Canonical_Smiles>
CC(=Nc1ccc(CC(=O)O)cc1)O

> <MMDid>
31351

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  6  8  1  0
  5  9  2  0
  7  9  1  0
  1 12  1  0
 10 12  2  0
  2 13  1  0
 11 13  2  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  6 17  1  0
 10 17  1  0
  7 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D01396

> <Synonyms>
Pyridinol carbamate (JAN)
 Pyricarbate
 Anginin (TN)
 Angioxine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyridinol carbamate (JAN)

> <Canonical_Smiles>
CN=C(O)OCc1cccc(COC(=NC)O)n1

> <MMDid>
31352

> <Molecular_Formula>
C11H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.106257

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  7  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  2 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
 11 16  2  0
 14 18  1  0
 17 18  2  0
 17 19  1  0
 12 21  2  0
 16 21  1  0
 16 22  1  0
 19 22  2  0
  3 23  1  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
  4 28  1  0
 20 28  1  0
 13 29  1  0
 18 29  1  0
 13 30  1  0
 20 30  1  0
 15 31  1  0
 23 31  1  0
 26 31  2  0
 27 31  2  0
M  END
> <Source_Id>
D01397

> <Synonyms>
Ampiroxicam (JAN/INN)
 Flucam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampiroxicam (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=Nc3ccccn3)O

> <MMDid>
31353

> <Molecular_Formula>
C20H21N3O7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.110023

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Bi  0  1
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  4   8  -1   9  -1  10  -1  13   3
M  END
> <Source_Id>
D01398

> <Synonyms>
Bismuth subgallate (JP15/USP)
 Dermatol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bismuth subgallate (JP15/USP)

> <Canonical_Smiles>
O.[Bi+3].OC(=O)c1cc([O-])c([O-])c([O-])c1

> <MMDid>
31354

> <Molecular_Formula>
C7H5BiO6

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.988998

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  9 19  2  0
 10 19  1  0
 13 19  1  0
 11 20  2  0
 12 20  1  0
 14 21  1  0
 15 21  1  0
  2 22  1  0
 16 23  1  0
 17 23  1  0
 18 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 22 25  2  0
 26 28  1  0
 27 29  1  0
 26 31  1  0
 27 31  1  0
 30 31  1  0
 28 32  2  0
 28 33  1  0
 29 34  2  0
 29 35  1  0
 30 36  2  0
 30 37  1  0
 31 38  1  0
M  END
> <Source_Id>
D01399
DB06220

> <Synonyms>
Fentanyl citrate (JP15/USP)
 Fentora (TN)
 Oralet (TN)
FEBT

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fentanyl citrate (JP15/USP)

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31355

> <Molecular_Formula>
C28H36N2O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.247168

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  8 11  1  0
M  END
> <Source_Id>
D01400

> <Synonyms>
Methyl parahydroxybenzoate (JP15)
 Methylparaben (NF)
 Methyl parahydroxybenzoate (TN)
 Methylparaben (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyl parahydroxybenzoate (JP15)

> <Canonical_Smiles>
COC(=O)c1ccc(O)cc1

> <MMDid>
31356

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4 10  1  0
  5 10  1  0
  8 11  1  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
 11 15  2  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 21 22  2  0
 14 23  1  1
 17 23  2  0
 16 24  2  0
 21 24  1  0
 13 25  2  0
 16 26  1  0
  7 27  2  0
  8 27  1  0
 12 27  1  0
 15 28  1  0
 18 28  1  0
 19 28  1  0
 17 29  1  0
 18 30  2  0
 20 31  2  0
 20 32  1  0
  1 33  1  0
 25 33  1  0
  9 34  1  0
 19 34  1  1
 21 35  1  0
 26 35  1  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  CHG  2  27   1  32  -1
M  END
> <Source_Id>
D01401

> <Synonyms>
Cefpirome sulfate (JP15/USAN)
 CPR
 Cefrom (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpirome sulfate (JP15/USAN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)O)\C5=NC(=N)SN5.OS(=O)(=O)O

> <MMDid>
31357

> <Molecular_Formula>
C21H23N7O9S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.071941

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
 13  1  1  1
  9 13  1  0
  2 14  1  0
  5 15  1  0
 10 15  2  0
  7 16  1  0
 10 16  1  0
 17  6  1  1
 18  9  1  1
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21  3  1  1
  8 21  1  0
 15 21  1  0
 22  4  1  1
 11 22  1  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
 21 23  1  0
 13 24  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 24 30  1  1
 12 31  1  0
 14 31  1  0
M  END
> <Source_Id>
D01402

> <Synonyms>
Betamethasone acetate (JAN/USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone acetate (JAN/USP)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
31358

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  1 15  1  0
  2 15  1  0
 11 15  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
  5 23  1  0
  7 23  1  0
  8 23  1  0
  6 24  1  0
  9 24  1  0
 10 24  1  0
 13 25  1  0
 17 25  1  0
 18 25  1  0
 14 26  1  0
 19 26  1  0
 20 26  1  0
 17 27  2  0
 18 28  2  0
 19 29  2  0
 20 30  2  0
 21 31  2  0
 22 32  2  0
 11 33  1  0
 21 33  1  0
 12 34  1  0
 22 34  1  0
 13 35  1  0
 21 35  1  0
 14 36  1  0
 22 36  1  0
M  END
> <Source_Id>
D01404

> <Synonyms>
Sobuzoxane (JAN)
 Perazolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sobuzoxane (JAN)

> <Canonical_Smiles>
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O

> <MMDid>
31359

> <Molecular_Formula>
C22H34N4O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.227496

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
D01405

> <Synonyms>
Norfenefrine hydrochloride (JAN)
 Zondel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norfenefrine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.NCC(O)c1cccc(O)c1

> <MMDid>
31360

> <Molecular_Formula>
C8H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.05565671

$$$$

  SciTegic01210910592D

 77 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 17 18  1  0
 11 20  1  0
 19 21  1  0
  1 22  1  0
  2 22  1  0
 12 22  1  0
 23  3  1  1
 13 23  1  0
 14 23  1  0
 24  4  1  1
 15 24  1  0
 16 24  1  0
  5 25  1  0
  6 26  1  0
 25 26  1  0
  7 27  1  0
 19 28  1  0
 27 28  2  0
 17 29  1  0
 18 30  1  0
 25 31  2  0
 27 31  1  0
 26 32  2  0
 28 32  1  0
 33  8  1  1
 20 33  1  0
 21 33  1  0
 29 34  2  0
 29 35  1  0
 30 36  2  0
 30 37  1  0
 31 37  1  0
 32 38  1  0
 33 38  1  0
 47 50  1  0
 47 51  1  0
 48 52  1  0
 48 53  1  0
 49 54  1  0
 55 56  1  0
 49 58  1  0
 57 59  1  0
 39 60  1  0
 40 60  1  0
 50 60  1  0
 61 41  1  1
 51 61  1  0
 52 61  1  0
 62 42  1  1
 53 62  1  0
 54 62  1  0
 43 63  1  0
 44 64  1  0
 63 64  1  0
 45 65  1  0
 57 66  1  0
 65 66  2  0
 55 67  1  0
 56 68  1  0
 63 69  2  0
 65 69  1  0
 64 70  2  0
 66 70  1  0
 71 46  1  1
 58 71  1  0
 59 71  1  0
 67 72  2  0
 67 73  1  0
 68 74  2  0
 68 75  1  0
 69 75  1  0
 70 76  1  0
 71 76  1  0
M  CHG  3  35  -1  73  -1  77   2
M  END
> <Source_Id>
D01406

> <Synonyms>
Tocopherol calcium succinate (JP15)
 Vitamin-E (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocopherol calcium succinate (JP15)

> <Canonical_Smiles>
[Ca+2].CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)[O-])c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]3(C)CCc4c(C)c(OC(=O)CCC(=O)[O-])c(C)c(C)c4O3

> <MMDid>
31361

> <Molecular_Formula>
C66H106CaO10

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1098.7411912

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  9  6  1  1
  7 10  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
 10 17  1  1
 12 18  1  0
  1 21  1  0
  8 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D01407
D05687

> <Synonyms>
Thiamphenicol (JAN/USAN/INN)
 Armai (TN)
 Thiocymetin (TN)
Racephenicol (USAN/INN)
 Dexawin (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Thiamphenicol (JAN/USAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)[C@H](O)[C@H](CO)N=C(O)C(Cl)Cl

> <MMDid>
31362

> <Molecular_Formula>
C12H15Cl2NO5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.00480042

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
  9 15  1  0
 13 15  2  0
  7 16  2  0
 13 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
 14 20  1  0
 16 21  1  0
 17 21  1  0
 15 22  1  0
 18 23  1  0
 14 24  1  0
 21 24  2  0
  3 25  1  0
  4 25  1  0
 11 25  1  0
 12 26  1  0
 19 26  1  0
 20 26  1  0
 20 27  2  0
M  END
> <Source_Id>
D01408

> <Synonyms>
Flurazepam hydrochloride (JP15)
 Flurazepam monohydrochloride
 Dalmate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurazepam hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <MMDid>
31363

> <Molecular_Formula>
C21H24Cl2FN3O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.12804562

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  2  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  1  0
 10 11  1  0
 11 12  1  0
  9 14  2  0
 13 14  1  0
 12 15  2  0
 13 15  1  0
  9 16  1  0
 12 17  1  0
 13 18  2  0
M  END
> <Source_Id>
D01409

> <Synonyms>
Acetylpheneturide (JAN)
 Crampol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylpheneturide (JAN)

> <Canonical_Smiles>
CCC(C(=NC(=O)N=C(C)O)O)c1ccccc1

> <MMDid>
31364

> <Molecular_Formula>
C13H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.116093

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 15 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  1 21  1  0
  2 21  1  0
 13 21  1  0
 15 22  1  0
 18 22  1  0
 20 22  1  0
 14 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D01410

> <Synonyms>
Benzydamine hydrochloride (JAN/USAN)
 Tantum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzydamine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13

> <MMDid>
31365

> <Molecular_Formula>
C19H24ClN3O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.16078971

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
 11 15  2  0
 12 15  1  0
 16 13  1  1
 15 16  1  0
  1 17  1  0
  2 17  1  0
 16 17  1  0
M  END
> <Source_Id>
D01411

> <Synonyms>
Lefetamine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lefetamine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(C)[C@@H](Cc1ccccc1)c2ccccc2

> <MMDid>
31366

> <Molecular_Formula>
C16H20ClN

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.12842671

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  7 17  2  0
  8 18  2  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  1 21  1  0
 13 21  1  0
 14 21  1  0
 11 22  1  0
 15 22  1  0
 16 22  1  0
 12 23  1  0
 17 23  1  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 35 38  1  0
 36 39  2  0
 36 40  1  0
M  END
> <Source_Id>
D01412

> <Synonyms>
Perazine maleate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perazine maleate (JAN)

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccccc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
31367

> <Molecular_Formula>
C28H33N3O8S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.198838

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  6 15  1  0
 14 15  2  0
  7 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 18 12  1  1
 17 18  1  0
 19  8  1  1
 18 19  1  0
 20 10  1  1
 19 20  1  0
 11 21  1  0
  5 22  1  0
 23  2  1  1
 13 23  1  0
 20 23  1  0
 21 23  1  0
 16 24  1  0
 22 25  2  0
 21 26  1  1
 22 26  1  0
M  END
> <Source_Id>
D01413

> <Synonyms>
Estradiol valerate (JAN/USP/INN)
 Deladumone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol valerate (JAN/USP/INN)

> <Canonical_Smiles>
CCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C

> <MMDid>
31368

> <Molecular_Formula>
C23H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.235145

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  2  0
  8 14  1  0
 15  7  1  1
 14 15  1  0
 16 10  1  1
 15 16  1  0
 17  9  1  1
 16 17  1  0
 18 11  1  1
 17 18  1  0
 19  2  1  1
 12 19  1  0
 18 19  1  0
  3 20  1  0
 13 20  1  0
 19 20  1  0
 20 21  1  1
M  END
> <Source_Id>
D01414

> <Synonyms>
Ethylnandrol (JAN)
 Ethylestrenol (USAN/INN)
 Orabolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethylnandrol (JAN)

> <Canonical_Smiles>
CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@H]4[C@@H]3CC[C@]12C

> <MMDid>
31369

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  1 15  1  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  2  0
  7 18  1  0
  8 18  1  0
 11 19  1  0
 16 21  2  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 25 28  2  0
 17 29  1  0
 25 29  1  0
 19 30  2  0
 20 30  1  1
 26 31  2  0
 31 32  1  0
 32 33  2  0
  2 34  1  0
  3 34  1  0
  9 34  1  0
 10 35  1  0
 26 35  1  0
 33 35  1  0
 21 36  1  0
 22 36  1  0
 23 36  1  0
 19 37  1  0
 22 38  2  0
 24 39  2  0
 27 40  2  0
 15 41  1  0
 24 41  1  0
 15 42  1  0
 27 42  1  0
 18 43  1  0
 27 43  1  0
 12 44  1  0
 23 44  1  1
 14 45  1  0
 25 45  1  0
 13 46  1  0
 26 46  1  0
M  END
> <Source_Id>
D01415

> <Synonyms>
Cefotiam hexetil hydrochloride (JP15)
 CTM-HE
 Pansporin-T (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotiam hexetil hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Cl.CC(OC(=O)OC1CCCCC1)OC(=O)C2=C(CSc3nnnn3CCN(C)C)CS[C@H]4[C@@H](N=C(O)CC5=CSC(=N)N5)C(=O)N24

> <MMDid>
31370

> <Molecular_Formula>
C27H39Cl2N9O7S3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.15116442

$$$$

  SciTegic01210910592D

  8  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Pt  0  2
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  3   3  -1   5  -1   8   2
M  END
> <Source_Id>
D01416

> <Synonyms>
Nedaplatin (JAN/INN)
 Aqupla (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nedaplatin (JAN/INN)

> <Canonical_Smiles>
N.N.[Pt+2].[O-]CC(=O)[O-]

> <MMDid>
31371

> <Molecular_Formula>
C2H8N2O3Pt

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.013423

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
  2 14  1  0
  3 14  1  0
 11 14  1  0
 10 15  1  0
 14 15  1  0
 13 16  2  0
 11 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D01417

> <Synonyms>
Meprylcaine hydrochloride (JAN)
 Oracaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meprylcaine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCNC(C)(C)COC(=O)c1ccccc1

> <MMDid>
31372

> <Molecular_Formula>
C14H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.13390671

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
  8 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D01420

> <Synonyms>
Butyl parahydroxybenzoate (JP15)
 Butylparaben (NF)
 Butyl parahydroxybenzoate (TN)
 Butylparaben (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butyl parahydroxybenzoate (JP15)

> <Canonical_Smiles>
CCCCOC(=O)c1ccc(O)cc1

> <MMDid>
31373

> <Molecular_Formula>
C11H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.094295

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
M  CHG  2  13  -1  15   1
M  END
> <Source_Id>
D01421

> <Synonyms>
Sodium p-aminophippurate (JAN)
 Aminohippurate sodium (USP)
 p-Aminohippurate sodium
 Paraaminohippurate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium p-aminophippurate (JAN)

> <Canonical_Smiles>
[Na+].Nc1ccc(cc1)C(=O)NCC(=O)[O-]

> <MMDid>
31374

> <Molecular_Formula>
C9H9N2NaO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.051088

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
  7 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D01422

> <Synonyms>
Propyl parahydroxybenzoate (JP15)
 Propylparaben (NF)
 Propyl parahydroxybenzoate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propyl parahydroxybenzoate (JP15)

> <Canonical_Smiles>
CCCOC(=O)c1ccc(O)cc1

> <MMDid>
31375

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 13  2  0
  6 13  1  0
 11 14  1  0
 12 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 16 19  2  0
  4 20  1  0
 11 20  1  0
 12 21  1  0
 15 21  1  0
  2 22  1  0
  3 22  1  0
 10 22  1  0
 24 26  1  0
 25 27  2  0
 23 28  1  0
 24 28  2  0
 25 28  1  0
 26 29  2  0
 27 29  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  CHG  2  17  -1  22   1
M  END
> <Source_Id>
D01423

> <Synonyms>
Suplatast tosilate (JAN/INN)
 Suplatast tosylate
 IPD (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suplatast tosilate (JAN/INN)

> <Canonical_Smiles>
CCOCC(O)COc1ccc([N-]C(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)S(=O)(=O)O

> <MMDid>
31376

> <Molecular_Formula>
C23H33NO7S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.169846

$$$$

  SciTegic01210910592D

 19 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  CHG  4   6  -1  12  -1  18  -1  19   3
M  END
> <Source_Id>
D01424

> <Synonyms>
Aluminum lactate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum lactate (JAN)

> <Canonical_Smiles>
[Al+3].CC(O)C(=O)[O-].CC(O)C(=O)[O-].CC(O)C(=O)[O-]

> <MMDid>
31377

> <Molecular_Formula>
C9H15AlO9

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.05314844

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
 11 13  2  0
 11 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 12 19  1  0
 12 20  1  0
  1 25  1  0
  2 25  1  0
  3 26  1  0
 13 26  1  0
  4 27  1  0
 14 27  2  0
 15 28  2  0
 16 28  1  0
 21 28  1  0
 17 29  2  0
 18 29  1  0
 22 29  1  0
 30 21  1  1
 23 30  1  0
 31 22  1  1
 23 32  1  0
 31 32  1  0
 24 33  1  0
 34 25  1  1
 26 35  2  0
 27 35  1  0
 34 36  1  0
 19 38  1  0
 37 38  2  0
 30 39  1  0
 36 39  2  0
 31 40  1  0
 33 40  2  0
 20 41  1  0
 34 41  1  0
 37 41  1  0
 32 42  1  1
 33 43  1  0
 36 44  1  0
 37 45  1  0
 24 46  1  0
 35 46  1  0
M  END
> <Source_Id>
D01425

> <Synonyms>
Lopinavir (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lopinavir (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)[C@@H](N1CCCN=C1O)C(=N[C@@H](C[C@@H](O)[C@@H](Cc2ccccc2)N=C(O)COc3c(C)cccc3C)Cc4ccccc4)O

> <MMDid>
31378

> <Molecular_Formula>
C37H48N4O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.362471

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  6  8  2  0
  6  9  1  0
  7  9  2  0
  4 10  1  0
  7 10  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
  3 16  1  0
  5 16  1  0
 14 16  2  0
 15 16  2  0
M  END
> <Source_Id>
D01426

> <Synonyms>
Tinidazole (JP15/USP/INN)
 Haisigyn (TN)
 Tindamax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tinidazole (JP15/USP/INN)

> <Canonical_Smiles>
CCS(=O)(=O)CCn1c(C)ncc1N(=O)=O

> <MMDid>
31379

> <Molecular_Formula>
C8H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.062678

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  4  2  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  1 18  1  0
 17 18  1  0
 10 19  2  0
 11 19  1  0
 16 19  1  0
 12 20  2  0
 16 20  1  0
 13 21  2  0
 20 21  1  0
 14 22  1  0
 15 22  1  0
 18 22  1  0
 17 23  1  0
 21 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
 27 28  2  0
M  END
> <Source_Id>
D01427

> <Synonyms>
Benproperine phosphate (JAN)
 Flaveric (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benproperine phosphate (JAN)

> <Canonical_Smiles>
CC(COc1ccccc1Cc2ccccc2)N3CCCCC3.OP(=O)(O)O

> <MMDid>
31380

> <Molecular_Formula>
C21H30NO5P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.186161

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  2  4  1  0
  3  5  2  0
  1 11  1  0
  6 11  1  0
  2 12  2  0
  3 12  1  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  2  0
  5 14  1  0
  7 15  1  0
  9 15  2  0
  8 16  2  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 10 18  1  0
 11 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
M  END
> <Source_Id>
D01428

> <Synonyms>
Fenoterol hydrobromide (JAN)
 Berotec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenoterol hydrobromide (JAN)

> <Canonical_Smiles>
Br.CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2

> <MMDid>
31381

> <Molecular_Formula>
C17H22BrNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.0732216

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  3 12  1  0
 11 12  2  0
  4 13  1  0
  5 13  1  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
  6 16  1  0
  8 16  2  0
  7 17  1  0
  9 17  2  0
  6 18  2  0
  7 19  2  0
  4 20  1  0
  8 20  1  0
 18 20  1  0
  5 21  1  0
  9 21  1  0
 19 21  1  0
 13 25  1  0
 22 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  1  0
M  END
> <Source_Id>
D01429

> <Synonyms>
Fosfluconazole (JAN/INN)
 Prodif (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfluconazole (JAN/INN)

> <Canonical_Smiles>
OP(=O)(O)OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F

> <MMDid>
31382

> <Molecular_Formula>
C13H13F2N6O4P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.0703974

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  3 10  1  0
M  END
> <Source_Id>
D01430

> <Synonyms>
Tiopronin (JAN/INN)
 Thiola (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiopronin (JAN/INN)

> <Canonical_Smiles>
CC(S)C(=NCC(=O)O)O

> <MMDid>
31383

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 11  1  0
  9 12  1  0
 10 13  1  0
  7 15  1  0
 14 15  2  0
 12 16  2  0
 14 16  1  0
  2 17  1  0
  8 17  1  0
 12 17  1  0
  5 18  1  0
  6 18  1  0
 14 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
M  END
> <Source_Id>
D01431

> <Synonyms>
Piromidic acid (JAN/INN)
 PA
 Panacid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piromidic acid (JAN/INN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCCC3

> <MMDid>
31384

> <Molecular_Formula>
C14H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.122241

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  2 10  1  0
  4 11  1  0
 10 11  2  0
  8 12  1  0
  9 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  2  0
 10 15  1  0
  5 16  1  0
  7 17  1  0
  6 18  1  0
 12 19  2  0
 16 19  1  0
 11 20  1  0
 17 20  2  0
 19 20  1  0
 12 21  1  0
 18 21  1  0
 13 22  1  0
  3 24  1  0
 14 24  1  0
 23 24  1  0
 15 25  1  0
 16 26  1  1
 17 27  1  0
 21 27  2  0
  8 28  1  0
 18 28  1  0
 22 28  1  0
 22 29  2  0
 23 30  2  0
 24 31  1  1
  9 32  1  0
 23 32  1  0
 33 37  1  0
 34 37  1  0
 35 37  2  0
 36 37  2  0
M  END
> <Source_Id>
D01432

> <Synonyms>
Exatecan mesilate hydrate (JAN)
 Exatecan mesylate (USAN)
 Exatecan mesylate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Exatecan mesilate hydrate (JAN)

> <Canonical_Smiles>
O.O.CC[C@@]1(O)C(=O)OCC2=C1CC3N(Cc4c3nc5cc(F)c(C)c6CC[C@@H](N)c4c56)C2=O.CS(=O)(=O)O

> <MMDid>
31385

> <Molecular_Formula>
C25H32FN3O9S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.1843312

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  7  3  1  1
  5  7  1  0
  5  8  1  0
  9  1  1  1
  4  9  1  0
  8  9  1  0
  2 10  1  0
  6 10  1  0
  7 10  1  0
  9 10  1  0
  6 11  2  0
  8 12  2  0
M  END
> <Source_Id>
D01433

> <Synonyms>
trans-pi-Oxocamphor (JAN)
 pi-Oxocamphor
 Vitacampher (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
trans-pi-Oxocamphor (JAN)

> <Canonical_Smiles>
C[C@]12CC[C@H](CC1=O)C2(C)C=O

> <MMDid>
31386

> <Molecular_Formula>
C10H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.09938

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  8 10  2  0
  9 11  1  0
  2 14  1  0
  6 15  1  0
 12 15  2  0
  8 16  1  0
 12 16  1  0
 17  7  1  1
 18  9  1  1
 17 18  1  0
 13 19  1  0
  5 20  1  0
 21 17  1  1
 19 21  1  0
 22  3  1  1
 10 22  1  0
 15 22  1  0
 21 22  1  0
 23  4  1  1
 13 23  1  0
 18 23  1  0
 11 24  1  0
 14 24  1  0
 23 24  1  0
 14 25  2  0
 16 26  2  0
 19 27  1  1
 20 28  2  0
 20 29  1  0
 24 29  1  1
M  END
> <Source_Id>
D01434

> <Synonyms>
Deprodone propionate (JAN)
 Allomidon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deprodone propionate (JAN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)C

> <MMDid>
31387

> <Molecular_Formula>
C24H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.224975

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 12  1  0
 11 13  1  0
  8 14  2  0
  9 14  1  0
 10 16  1  0
 11 16  1  0
 14 16  1  0
 15 16  1  0
  2 17  1  0
 12 17  1  0
 13 17  1  0
 15 18  2  0
  3 19  1  0
 15 19  1  0
 20 22  1  0
 21 23  1  0
 20 25  1  0
 21 25  1  0
 24 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
 24 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D01435

> <Synonyms>
Ethoheptazine citrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethoheptazine citrate (JAN)

> <Canonical_Smiles>
CCOC(=O)C1(CCCN(C)CC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31388

> <Molecular_Formula>
C22H31NO9

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.199884

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  9  2  0
  8  9  1  0
  4 10  1  0
  5 10  1  0
  7 11  2  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
 12 13  2  0
 11 14  1  0
 12 15  1  0
  8 17  1  0
 10 17  1  0
 14 17  1  0
 14 18  2  0
 13 21  1  0
 16 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D01436

> <Synonyms>
Clorexolone (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorexolone (JAN/USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc2C(=O)N(Cc2cc1Cl)C3CCCCC3

> <MMDid>
31389

> <Molecular_Formula>
C14H17ClN2O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.06484171

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  1 12  1  0
  7 13  1  0
 11 13  2  0
  8 14  2  0
  9 14  1  0
 12 15  2  0
 13 16  1  0
 15 17  1  0
 10 18  2  0
 11 18  1  0
 15 19  1  0
 16 19  2  0
  2 20  1  0
 12 20  1  0
 14 21  1  0
 17 21  1  0
 20 21  1  0
 16 22  1  0
 17 23  2  0
M  END
> <Source_Id>
D01437

> <Synonyms>
Nifenazone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifenazone (JAN/INN)

> <Canonical_Smiles>
CN1N(C(=O)C(=C1C)N=C(O)c2cccnc2)c3ccccc3

> <MMDid>
31390

> <Molecular_Formula>
C17H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.127326

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
  6 15  2  0
 14 15  1  0
  7 16  2  0
 14 16  1  0
  8 17  2  0
 15 17  1  0
  9 18  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
  1 21  1  0
 10 21  1  0
 11 21  1  0
 12 22  1  0
 13 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D01438

> <Synonyms>
Perlapine (JAN/USAN/INN)
 Hypnodin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perlapine (JAN/USAN/INN)

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24

> <MMDid>
31391

> <Molecular_Formula>
C19H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.173547

$$$$

  SciTegic01210910592D

 53 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 13  2  0
  8 13  1  0
 11 14  1  0
 12 15  1  0
 14 15  1  0
 11 16  2  0
 13 16  1  0
 14 17  2  0
  9 18  1  0
 10 18  1  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 27 33  2  0
 28 33  1  0
 31 34  1  0
 32 35  1  0
 34 35  1  0
 31 36  2  0
 33 36  1  0
 34 37  2  0
 29 38  1  0
 30 38  1  0
 32 38  1  0
 35 39  1  0
 36 40  1  0
 37 40  1  0
 41 43  1  0
 42 44  1  0
 41 46  1  0
 42 46  1  0
 45 46  1  0
 43 47  2  0
 43 48  1  0
 44 49  2  0
 44 50  1  0
 45 51  2  0
 45 52  1  0
 46 53  1  0
M  END
> <Source_Id>
D01439

> <Synonyms>
Perisoxal citrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perisoxal citrate (JAN)

> <Canonical_Smiles>
OC(CN1CCCCC1)c2cc(on2)c3ccccc3.OC(CN4CCCCC4)c5cc(on5)c6ccccc6.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31392

> <Molecular_Formula>
C38H48N4O11

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.331961

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  6  8  1  0
  7  9  2  0
  5 10  2  0
  3 12  1  0
 11 13  2  0
 14 16  1  0
 15 17  1  0
  1 21  1  0
  5 21  1  0
  6 22  2  0
  7 22  1  0
 20 22  1  0
  8 23  2  0
  9 23  1  0
  4 24  1  0
 19 24  2  0
 10 25  1  0
 18 25  2  0
 11 26  1  0
 24 26  1  0
 18 27  1  0
 21 27  2  0
 23 28  1  0
 12 30  2  0
 19 30  1  0
 13 31  1  0
 29 31  2  0
 25 32  1  0
 28 32  1  0
 26 33  2  0
 29 33  1  0
 27 34  1  0
 29 34  1  0
  2 35  1  0
 14 35  1  0
 15 35  1  0
 16 36  1  0
 17 36  1  0
 20 36  1  0
 28 37  2  0
 38 42  1  0
 39 42  1  0
 40 42  2  0
 41 42  2  0
M  END
> <Source_Id>
D01441

> <Synonyms>
Imatinib mesilate (JAN)
 Imatinib mesylate
 Gleevec (TN)
 Glivec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imatinib mesilate (JAN)

> <Canonical_Smiles>
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1.CS(=O)(=O)O

> <MMDid>
31393

> <Molecular_Formula>
C30H35N7O4S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.247124

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  END
> <Source_Id>
D01442

> <Synonyms>
Hydrocortisone succinate (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone succinate (JP15)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
31394

> <Molecular_Formula>
C25H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.22537

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
M  END
> <Source_Id>
D01443

> <Synonyms>
Decanohydroxamic acid (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Decanohydroxamic acid (JAN)

> <Canonical_Smiles>
CCCCCCCCCC(=NO)O

> <MMDid>
31395

> <Molecular_Formula>
C10H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.157229

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
  8 15  3  0
  9 16  1  0
 14 16  1  0
 12 17  1  0
 10 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D01444

> <Synonyms>
Bunitrolol hydrochloride (JAN)
 Betrilol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunitrolol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)COc1ccccc1C#N

> <MMDid>
31396

> <Molecular_Formula>
C14H21ClN2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.12915571

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
  1 16  1  0
  5 17  2  0
  6 17  1  0
 15 17  1  0
 11 18  1  0
 12 18  1  0
 15 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
 16 21  1  0
 19 21  1  0
 13 22  1  0
 14 22  1  0
 16 22  1  0
 20 23  1  0
 21 24  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 31 33  1  0
 32 34  2  0
 35 37  1  0
 36 38  1  0
 25 40  1  0
 29 41  2  0
 30 41  1  0
 39 41  1  0
 35 42  1  0
 36 42  1  0
 39 42  1  0
 31 43  2  0
 32 43  1  0
 33 44  2  0
 34 44  1  0
 40 45  1  0
 43 45  1  0
 37 46  1  0
 38 46  1  0
 40 46  1  0
 44 47  1  0
 45 48  1  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 49 53  1  1
 50 54  1  1
 51 55  2  0
 51 56  1  0
 52 57  2  0
 52 58  1  0
M  END
> <Source_Id>
D01445

> <Synonyms>
Ifenprodil tartrate (JP15)
 Cerocral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ifenprodil tartrate (JP15)

> <Canonical_Smiles>
CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.CC(C(O)c4ccc(O)cc4)N5CCC(Cc6ccccc6)CC5.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31397

> <Molecular_Formula>
C46H60N2O10

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.424798

$$$$

  SciTegic01210910592D

  6  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  3   3  -1   4  -1   5   2
M  END
> <Source_Id>
D01446

> <Synonyms>
Magnesium carbonate (JP15/USP)
 Magnesium carbonate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium carbonate (JP15/USP)

> <Canonical_Smiles>
O.[Mg+2].[O-]C(=O)[O-]

> <MMDid>
31398

> <Molecular_Formula>
CH2MgO4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.899778

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  9 18  1  0
 17 18  2  0
  7 19  2  0
 17 20  1  0
  8 21  2  0
 19 21  1  0
 10 22  1  0
 20 22  2  0
  1 23  1  0
  2 23  1  0
  3 24  1  0
 13 24  1  0
 14 24  1  0
 11 25  1  0
 15 25  1  0
 16 25  1  0
 12 26  1  0
 19 26  1  0
 20 26  1  0
 21 29  1  0
 22 29  1  0
 18 30  1  0
 23 30  1  0
 27 30  2  0
 28 30  2  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  END
> <Source_Id>
D01447

> <Synonyms>
Thioproperazine mesilate (JAN)
 Thioproperazine mesylate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thioproperazine mesilate (JAN)

> <Canonical_Smiles>
CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
31399

> <Molecular_Formula>
C24H38N4O8S4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.15725

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  5 17  2  0
 15 18  1  0
  6 19  2  0
 17 19  1  0
  8 20  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
 11 25  1  0
 12 25  1  0
  9 26  1  0
 13 26  1  0
 14 26  1  0
 10 27  1  0
 17 27  1  0
 18 27  1  0
 19 28  1  0
 20 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  2  0
 39 42  1  0
 40 43  2  0
 40 44  1  0
M  END
> <Source_Id>
D01448

> <Synonyms>
Trifluoperazine maleate (JAN)
 Trifluoperazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trifluoperazine maleate (JAN)

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
31400

> <Molecular_Formula>
C29H32F3N3O8S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
8

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.1862226

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
 13 14  1  0
  8 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 15 21  1  0
 16 22  1  0
  9 23  2  0
 13 23  1  0
 10 24  2  0
 14 24  1  0
 11 25  2  0
 23 25  1  0
 12 26  2  0
 24 26  1  0
 15 28  1  0
 16 28  1  0
 27 28  1  0
 27 29  2  0
 17 30  1  0
 21 30  1  0
 22 30  1  0
 18 31  1  0
 19 31  1  0
 28 31  1  0
 20 32  1  0
 25 32  1  0
 26 32  1  0
 27 33  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
M  END
> <Source_Id>
D01449

> <Synonyms>
Carpipramine maleate (JAN)
 Defekton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carpipramine maleate (JAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.OC(=N)C1(CCN(CCCN2c3ccccc3CCc4ccccc24)CC1)N5CCCCC5

> <MMDid>
31401

> <Molecular_Formula>
C32H42N4O5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.315521

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  5 12  1  0
  7 13  1  0
  2 14  1  0
  9 14  1  0
  3 15  1  0
 10 15  2  0
 11 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
 18 21  1  0
M  END
> <Source_Id>
D01450

> <Synonyms>
Bupivacaine hydrochloride hydrate (JAN)
 Bupivacaine hydrochloride (USP)
 Marcaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bupivacaine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CCCCN1CCCCC1C(=Nc2c(C)cccc2C)O

> <MMDid>
31402

> <Molecular_Formula>
C18H31ClN2O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.20740571

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  8 14  2  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
 16 13  1  1
 14 16  1  0
 17 11  1  1
 18 12  1  1
 17 19  1  0
 18 20  1  0
 19 20  1  0
 16 21  1  0
  2 22  1  0
 10 22  1  0
 17 22  1  0
 18 22  1  0
 13 23  1  0
 21 24  2  0
 15 25  1  1
 21 25  1  0
 19 26  1  0
 20 26  1  0
M  CHG  2  22   1  27  -1
M  END
> <Source_Id>
D01451

> <Synonyms>
Scopolamine butylbromide (JP15)
 Butylscopolamine bromide
 Buscopan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Scopolamine butylbromide (JP15)

> <Canonical_Smiles>
[Br-].CCCC[N+]1(C)[C@@H]2C[C@H](C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
31403

> <Molecular_Formula>
C21H30BrNO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.1358216

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
  2 19  1  0
  3 19  1  0
 13 20  1  0
 16 20  1  0
 21 14  1  1
 22 17  1  1
 21 22  1  0
 18 23  1  0
 21 23  1  0
 18 24  1  0
 22 24  1  0
 15 25  1  0
 20 26  2  0
 23 27  1  1
 24 28  1  1
 25 29  2  0
 19 30  1  0
 25 30  1  0
M  END
> <Source_Id>
D01452

> <Synonyms>
Isopropyl unoprostone (JAN)
 Rescula (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isopropyl unoprostone (JAN)

> <Canonical_Smiles>
CCCCCCCC(=O)CC[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)OC(C)C

> <MMDid>
31404

> <Molecular_Formula>
C25H44O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.318875

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  4  9  2  0
  6  9  1  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  2 11  1  0
  6 11  1  0
  8 11  1  0
  3 12  1  0
  7 12  1  0
  8 12  1  0
  7 13  2  0
  8 14  2  0
M  END
> <Source_Id>
D01453

> <Synonyms>
Caffeine (JP15)
 Caffeine monohydrate
 Caffeine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caffeine (JP15)

> <Canonical_Smiles>
O.CN1C(=O)N(C)c2ncn(C)c2C1=O

> <MMDid>
31405

> <Molecular_Formula>
C8H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.090941

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  1 10  1  0
  5 10  1  0
  7 10  2  0
  8 11  1  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
 12 13  2  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
 12 15  1  0
  8 16  1  0
 14 16  1  0
 11 17  1  0
  9 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D01454

> <Synonyms>
Bupranolol hydrochloride (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bupranolol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1

> <MMDid>
31406

> <Molecular_Formula>
C14H23Cl2NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.11058442

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
 13 18  1  0
 14 18  1  0
 15 18  1  0
 16 18  1  0
 11 19  1  0
 17 19  2  0
 12 20  1  0
 17 20  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D01455

> <Synonyms>
Cibenzoline succinate (JAN)
 Cifenline succinate (USAN)
 Cibenol (TN)
 Cipralan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cibenzoline succinate (JAN)

> <Canonical_Smiles>
OC(=O)CCC(=O)O.C1CN=C(N1)C2CC2(c3ccccc3)c4ccccc4

> <MMDid>
31407

> <Molecular_Formula>
C22H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.173608

$$$$

  SciTegic01210910592D

 52 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 23  2  0
 11 23  1  0
 18 23  1  0
 12 24  2  0
 13 24  1  0
 22 24  1  0
 19 25  1  0
 21 25  2  0
 14 26  2  0
 25 26  1  0
 15 27  2  0
 26 27  1  0
 28 16  1  1
 29 18  1  1
 30 19  1  1
 31 20  1  1
 20 32  1  0
 29 33  1  0
 28 34  1  0
 30 35  1  0
 31 36  1  0
 33 38  2  0
 21 39  1  0
 27 39  1  0
 28 40  1  0
 35 40  2  0
 29 41  1  0
 36 41  2  0
 31 42  1  0
 34 42  2  0
 30 43  1  0
 37 43  2  0
 32 44  2  0
 32 45  1  0
 33 46  1  0
 34 47  1  0
 35 48  1  0
 36 49  1  0
 37 50  1  0
 22 51  1  0
 37 51  1  0
  1 52  1  0
 17 52  1  0
M  END
> <Source_Id>
D01456

> <Synonyms>
Tetragastrin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetragastrin (JAN)

> <Canonical_Smiles>
CSCC[C@@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)OCc3ccccc3)C(=N[C@H](CC(=O)O)C(=N[C@H](Cc4ccccc4)C(=N)O)O)O

> <MMDid>
31408

> <Molecular_Formula>
C37H42N6O8S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.278485

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 14  2  0
  5 15  1  0
  9 15  2  0
  9 16  1  0
 12 16  1  0
  6 17  1  0
  7 17  1  0
  8 17  1  0
  7 18  2  0
 13 19  2  0
  4 20  1  0
 13 20  1  0
 11 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D01457

> <Synonyms>
Cycotiamine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cycotiamine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.C\C(=C/1\CCOC(=O)S1)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
31409

> <Molecular_Formula>
C13H17ClN4O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.07098971

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  8  2  0
  4  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  1  0
  2 14  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 16 18  1  0
 17 18  1  0
 15 19  1  1
 16 20  2  0
 17 21  2  0
M  END
> <Source_Id>
D01458

> <Synonyms>
Variotin (JAN)
 Pecilocin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Variotin (JAN)

> <Canonical_Smiles>
CCCC[C@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O

> <MMDid>
31410

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210910592D

  8  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  6  1  0
  2  7  1  0
  3  7  1  0
  4  7  2  0
  5  7  2  0
M  CHG  2   3  -1   8   1
M  END
> <Source_Id>
D01459

> <Synonyms>
Mesna (JAN/USAN/INN)
 Mesnex (TN)
 Uromitexan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mesna (JAN/USAN/INN)

> <Canonical_Smiles>
[Na+].[O-]S(=O)(=O)CCS

> <MMDid>
31411

> <Molecular_Formula>
C2H5NaO3S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.957782

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  8 10  1  0
  9 11  2  0
  5 12  1  0
  5 13  1  0
 14 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
  1 21  1  0
 12 21  1  0
 14 21  1  0
 13 22  1  0
 15 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D01460

> <Synonyms>
Homochlorcyclizine hydrochloride (JP15)
 Homochlorcyclizine dihydrochloride
 SA 97 dihydrochloride
 Homoclomin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Homochlorcyclizine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Cl.CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
31412

> <Molecular_Formula>
C19H25Cl3N2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10833113

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  6 15  1  0
 14 15  2  0
  7 16  1  0
 14 16  1  0
 17  9  1  1
 15 17  1  0
 18 12  1  1
 17 18  1  0
 19  8  1  1
 18 19  1  0
 20 10  1  1
 19 20  1  0
 11 21  1  0
  4 22  1  0
  5 23  1  0
 24  3  1  1
 13 24  1  0
 20 24  1  0
 21 24  1  0
 22 25  2  0
 23 26  2  0
 16 27  1  1
 22 27  1  0
 21 28  1  1
 23 28  1  0
M  END
> <Source_Id>
D01461

> <Synonyms>
Bolandiol dipropionate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bolandiol dipropionate (JAN/USAN)

> <Canonical_Smiles>
CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H]3CCC2=C1)OC(=O)CC

> <MMDid>
31413

> <Molecular_Formula>
C24H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.26136

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 13  1  0
 11 13  2  0
 10 14  1  0
 12 14  1  0
  7 15  1  0
 10 16  2  0
 15 16  1  0
  8 17  2  0
 18  9  1  1
 16 18  1  0
 13 19  1  0
 15 19  2  0
 17 19  1  0
 11 21  1  0
 17 21  1  0
 14 22  1  1
 20 22  2  0
  3 23  1  0
 12 23  1  0
 18 23  1  0
  4 24  1  0
  5 24  1  0
 20 24  1  0
 20 25  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
M  END
> <Source_Id>
D01462

> <Synonyms>
Lisuride maleate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lisuride maleate (JAN)

> <Canonical_Smiles>
CCN(CC)C(=N[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34)O.OC(=O)\C=C/C(=O)O

> <MMDid>
31414

> <Molecular_Formula>
C24H30N4O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.221621

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  1  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  5 21  1  0
  6 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  CHG  2  21   1  24  -1
M  END
> <Source_Id>
D01463

> <Synonyms>
Diponium bromide (JAN/INN)
 Dipenine bromide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diponium bromide (JAN/INN)

> <Canonical_Smiles>
[Br-].CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2

> <MMDid>
31415

> <Molecular_Formula>
C20H38BrNO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.2085916

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
 14  1  1  1
  9 14  1  0
  7 15  1  0
 10 15  1  0
 16  9  1  1
 17 11  1  1
 16 17  1  0
 10 18  2  0
 11 19  1  0
 18 19  1  0
 12 20  1  0
 13 21  1  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
 22 23  1  0
 24  5  1  1
  8 24  1  0
 18 24  1  0
 25  6  1  1
 12 25  1  0
 16 25  1  0
 17 26  1  0
 20 26  1  0
 24 26  1  0
 14 27  1  0
 21 27  1  0
 25 27  1  0
 19 28  1  1
 26 29  1  1
 15 30  2  0
 20 31  1  1
 21 32  2  0
 22 33  2  0
 27 34  1  1
 13 35  1  0
 22 35  1  0
M  END
> <Source_Id>
D01464

> <Synonyms>
Flumetasone pivalate (JAN/USP)
 Locorten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumetasone pivalate (JAN/USP)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C

> <MMDid>
31416

> <Molecular_Formula>
C27H36F2O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2479964

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  2  0
  9 15  1  0
 13 15  2  0
  7 16  2  0
 13 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
 14 20  1  0
 16 21  1  0
 17 21  1  0
 18 22  1  0
 11 23  1  0
 20 23  2  0
  3 24  1  0
  4 24  1  0
 14 24  1  0
 12 25  1  0
 19 25  1  0
 20 25  1  0
 15 26  1  0
 21 27  2  0
 26 28  2  0
 26 29  2  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
M  END
> <Source_Id>
D01465

> <Synonyms>
Nizofenone fumarate (JAN)
 Ekonal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nizofenone fumarate (JAN)

> <Canonical_Smiles>
CCN(CC)Cc1nccn1c2ccc(cc2C(=O)c3ccccc3Cl)N(=O)=O.OC(=O)\C=C\C(=O)O

> <MMDid>
31417

> <Molecular_Formula>
C25H25ClN4O7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.14117871

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
  8 12  1  0
M  END
> <Source_Id>
D01466

> <Synonyms>
Ethenzamide (JP15/INN)
 Ethenzamide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethenzamide (JP15/INN)

> <Canonical_Smiles>
CCOc1ccccc1C(=N)O

> <MMDid>
31418

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  1 16  1  0
  7 17  1  0
 13 17  2  0
 14 17  1  0
  8 18  2  0
 13 18  1  0
 15 19  1  0
  9 20  1  0
 19 20  2  0
 10 21  1  0
 11 21  1  0
 14 21  1  0
 16 22  2  0
 19 23  1  0
 12 24  1  0
 18 24  1  0
 15 25  1  0
 16 25  1  0
M  END
> <Source_Id>
D01467

> <Synonyms>
Roxatidine acetate hydrochloride (JP15/USAN)
 Altat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roxatidine acetate hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.CC(=O)OCC(=NCCCOc1cccc(CN2CCCCC2)c1)O

> <MMDid>
31419

> <Molecular_Formula>
C19H29ClN2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.18158571

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 14  1  1  1
  7 15  2  0
  8 15  1  0
 13 15  1  0
 11 16  1  0
 11 17  2  0
  9 18  1  0
 14 18  1  0
 12 19  2  0
 17 19  1  0
 12 20  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
  2 23  1  0
 19 23  1  0
 18 24  1  1
 21 24  2  0
 10 25  1  0
 13 25  1  0
 14 25  1  0
 21 26  1  0
  3 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D01468

> <Synonyms>
Nemonapride (JAN/INN)
 Emilace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nemonapride (JAN/INN)

> <Canonical_Smiles>
CNc1cc(OC)c(cc1Cl)C(=N[C@H]2CCN(Cc3ccccc3)[C@H]2C)O

> <MMDid>
31420

> <Molecular_Formula>
C21H26ClN3O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.17135471

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  1 13  1  0
  7 13  1  0
  8 14  1  0
 11 14  2  0
 12 15  1  0
 14 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
 11 18  1  0
 13 18  2  0
  9 20  1  0
 12 20  1  0
 15 21  1  0
  2 24  1  0
 16 24  1  0
 10 25  1  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 22 26  2  0
 23 26  2  0
M  END
> <Source_Id>
D01469

> <Synonyms>
Amosulalol hydrochloride (JAN)
 Lowgan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amosulalol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COc1ccccc1OCCNCC(O)c2ccc(C)c(c2)S(=O)(=O)N

> <MMDid>
31421

> <Molecular_Formula>
C18H25ClN2O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.11727171

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  2  9  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source_Id>
D01470

> <Synonyms>
Phenylpropanol (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenylpropanol (JAN)

> <Canonical_Smiles>
CCC(O)c1ccccc1

> <MMDid>
31422

> <Molecular_Formula>
C9H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.088815

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1 10  1  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
 14 15  2  0
  8 16  1  0
 10 16  1  0
 12 17  1  1
 14 18  1  0
  9 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D01471

> <Synonyms>
Esatenolol (JAN/INN)
 (S)-Atenolol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esatenolol (JAN/INN)

> <Canonical_Smiles>
CC(C)NC[C@@H](O)COc1ccc(CC(=N)O)cc1

> <MMDid>
31423

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  9 10  1  0
 11 12  1  0
  8 13  1  0
  6 14  1  0
  1 17  1  0
  2 17  1  0
 18  3  1  1
  8 18  1  0
  4 19  2  0
  7 20  1  0
  9 20  2  0
 10 21  2  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 16 22  1  0
 23 11  1  1
 18 23  1  0
 24 12  1  1
 20 24  1  0
 13 25  1  0
 17 25  1  0
 16 26  1  0
 19 26  1  0
 27  5  1  1
 14 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  1
M  END
> <Source_Id>
D01472

> <Synonyms>
Tacalcitol hydrate (JAN)
 Bonalfa high (TN)
 Curatoderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tacalcitol hydrate (JAN)

> <Canonical_Smiles>
O.CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]2\C(=C\C=C\3/C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
31424

> <Molecular_Formula>
C27H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.33961

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  5  8  1  0
  6  8  1  0
  4  9  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 16  4  1  1
 12 16  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 12 23  1  0
 13 23  1  0
  3 24  1  0
  9 25  2  0
 11 26  2  0
 11 27  1  0
 12 28  2  0
  1 29  1  0
 16 29  1  0
  5 30  1  0
 13 30  1  1
  7 31  1  0
 14 31  1  0
  6 32  1  0
 15 32  1  0
M  CHG  2  27  -1  33   1
M  END
> <Source_Id>
D01473

> <Synonyms>
Flomoxef sodium (JP15)
 FMOX
 S 6315
 Flumarin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flomoxef sodium (JP15)

> <Canonical_Smiles>
[Na+].CO[C@]1(CC(=O)CSC(F)F)[C@@H]2OCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3CCO

> <MMDid>
31425

> <Molecular_Formula>
C16H18F2N5NaO7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.0513434

$$$$

  SciTegic01210910592D

 62 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  9 15  1  0
  4 16  1  0
 10 16  1  0
  5 17  1  0
 11 17  1  0
  6 18  1  0
 12 18  1  0
  7 19  1  0
  8 19  1  0
 20 24  2  0
 21 24  1  0
 22 25  2  0
 23 25  1  0
 20 26  1  0
 21 27  2  0
 22 28  1  0
 23 29  2  0
 26 30  2  0
 27 30  1  0
 28 31  2  0
 29 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  1  0
  3 42  1  0
 32 42  2  0
  4 43  1  0
 33 43  2  0
  5 44  1  0
 34 44  2  0
  6 45  1  0
 35 45  2  0
  7 46  1  0
 13 46  1  0
 30 46  1  0
  8 47  1  0
 14 47  1  0
 31 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  2  0
 14 53  2  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
M  END
> <Source_Id>
D01474

> <Synonyms>
Iodixanol (JAN/USP/INN)
 Visipaque (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodixanol (JAN/USP/INN)

> <Canonical_Smiles>
CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=NCC(O)CO)O)c1I)c2c(I)c(C(=NCC(O)CO)O)c(I)c(C(=NCC(O)CO)O)c2I

> <MMDid>
31426

> <Molecular_Formula>
C35H44I6N6O15

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1549.713277

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 16  2  0
 12 16  1  0
 10 17  1  0
 15 17  1  0
 11 18  1  0
 17 18  2  0
 12 19  1  0
 18 20  1  0
 13 21  2  0
 19 22  2  0
 13 23  1  0
 14 23  1  0
 14 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D01475

> <Synonyms>
Flurbiprofen axetil (JAN)
 FP 83
 Ropion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurbiprofen axetil (JAN)

> <Canonical_Smiles>
CC(OC(=O)C)OC(=O)C(C)c1ccc(c(F)c1)c2ccccc2

> <MMDid>
31427

> <Molecular_Formula>
C19H19FO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.1267382

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  7 14  1  0
 15 16  1  0
  5 18  1  0
  6 18  1  0
  7 18  1  0
  8 19  1  0
 17 19  2  0
  9 20  1  0
 17 20  1  0
 21 11  1  1
 19 21  1  0
 22 15  1  1
 21 22  1  0
 23 10  1  1
 22 23  1  0
 24 12  1  1
 23 24  1  0
 13 25  1  0
 14 26  1  0
 27  1  1  1
 16 27  1  0
 24 27  1  0
 25 27  1  0
 20 28  2  0
 26 29  2  0
 25 30  1  1
 26 30  1  0
M  END
> <Source_Id>
D01476

> <Synonyms>
Nandrolone cyclohexylpropionate (JAN)
 Sanabolicum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nandrolone cyclohexylpropionate (JAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@H]2OC(=O)CCC5CCCCC5

> <MMDid>
31428

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  5 12  1  0
  5 13  1  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
  6 20  2  0
 10 20  1  0
  7 21  2  0
 11 21  1  0
  8 22  2  0
 20 22  1  0
  9 23  2  0
 21 23  1  0
 12 24  1  0
 14 24  1  0
 15 24  1  0
 16 25  1  0
 17 25  1  0
 18 25  1  0
 13 26  1  0
 22 26  1  0
 23 26  1  0
 19 27  1  0
M  END
> <Source_Id>
D01477

> <Synonyms>
Opipramol hydrochloride (JAN/USAN)
 Insidon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Opipramol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Cl.OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1

> <MMDid>
31429

> <Molecular_Formula>
C23H31Cl2N3O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.18441742

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 16 18  1  0
 17 19  2  0
 10 22  1  0
 20 23  1  0
 21 24  1  0
 16 25  2  0
 17 25  1  0
 11 26  2  0
 12 26  1  0
 13 27  2  0
 14 27  1  0
 18 28  2  0
 19 28  1  0
 20 29  1  0
 21 29  1  0
 15 30  1  0
 25 30  1  0
 26 31  1  0
 27 31  1  0
  1 32  1  0
  2 32  1  0
  3 32  1  0
 28 32  1  0
 22 33  1  0
 23 33  1  0
 24 33  1  0
 30 34  2  0
 29 35  1  0
 31 35  1  0
M  END
> <Source_Id>
D01478

> <Synonyms>
Ebastine (JAN/USAN/INN)
 Kestine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ebastine (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4

> <MMDid>
31430

> <Molecular_Formula>
C32H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.298079

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  6 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
  7 17  1  0
 10 17  1  0
 11 18  1  1
M  END
> <Source_Id>
D01479

> <Synonyms>
Ambroxol hydrochloride (JAN)
 Hustless (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambroxol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2

> <MMDid>
31431

> <Molecular_Formula>
C13H19Br2ClN2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.95526591

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4 12  1  0
  8 12  2  0
  5 13  1  0
 10 14  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  8 17  1  0
 13 17  2  0
  9 18  1  0
 13 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
  6 23  1  0
 11 23  2  0
  7 24  1  0
  9 24  1  0
 11 24  1  0
 10 25  1  0
 18 25  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <Source_Id>
D01480

> <Synonyms>
Isoconazole nitrate (JAN)
 Adestan-G (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoconazole nitrate (JAN)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1

> <MMDid>
31432

> <Molecular_Formula>
C18H15Cl4N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.98166784

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 23 27  1  0
 24 27  1  0
 25 27  1  0
 26 27  2  0
M  END
> <Source_Id>
D01481

> <Synonyms>
Dihydrocodeine phosphate (JP15)
 Dihydro (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrocodeine phosphate (JP15)

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CC[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.OP(=O)(O)O

> <MMDid>
31433

> <Molecular_Formula>
C18H26NO7P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.144691

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  8  1  0
  7  9  2  0
  4 12  1  0
  2 13  1  0
  3 14  1  0
 10 15  1  0
 11 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
  5 19  1  0
 17 19  1  0
 10 21  1  0
 11 21  1  0
 20 21  1  0
 18 22  1  0
 20 23  2  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  0
 14 25  1  0
 21 25  1  0
 19 26  2  0
 20 27  1  0
M  END
> <Source_Id>
D01482

> <Synonyms>
Pipamperone hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipamperone hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.OC(=N)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3

> <MMDid>
31434

> <Molecular_Formula>
C21H32Cl2FN3O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.18556062

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  5 16  2  0
  6 16  1  0
 13 17  2  0
 14 17  1  0
  7 18  2  0
 13 18  1  0
  8 19  2  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 21 23  1  0
  1 24  1  0
 14 24  1  0
 15 24  1  0
  9 25  1  0
 10 25  1  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 11 28  1  0
 12 28  1  0
M  END
> <Source_Id>
D01483

> <Synonyms>
Fominoben hydrochloride (JAN)
 Noleptan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fominoben hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(CC(=O)N1CCOCC1)Cc2cc(Cl)ccc2NC(=O)c3ccccc3

> <MMDid>
31435

> <Molecular_Formula>
C21H25Cl2N3O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.12729742

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  1  0
 11 14  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  1  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D01484

> <Synonyms>
Tinoridine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tinoridine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCOC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12

> <MMDid>
31436

> <Molecular_Formula>
C17H21ClN2O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.10122671

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3 10  1  0
  3 11  1  0
  8 12  1  0
  9 13  1  0
  6 16  1  0
 14 16  2  0
 15 16  1  0
  8 17  1  0
  9 17  1  0
  4 18  2  0
 14 19  1  0
  5 20  2  0
 18 20  1  0
  7 21  1  0
 19 21  2  0
 15 22  3  0
 10 23  1  0
 12 23  1  0
 13 23  1  0
 11 24  1  0
 18 24  1  0
 19 24  1  0
 17 25  1  0
 20 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D01485
DB01608

> <Synonyms>
Propericiazine (JAN)
 Periciazine
 Neuleptil (TN)
Propericiazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Propericiazine (JAN)

> <Canonical_Smiles>
OC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C#N)CC1

> <MMDid>
31437

> <Molecular_Formula>
C21H23N3OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.156183

$$$$

  SciTegic01210910592D

 87 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  7 13  1  0
 14 11  1  1
 15 11  1  1
  8 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  1  0
 15 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 18 23  2  0
 19 24  1  0
 19 25  1  0
 26  1  1  1
 13 26  1  0
 14 26  1  0
 15 27  1  0
 23 27  1  0
 24 27  1  0
 12 28  1  0
 25 28  2  0
  2 29  1  0
  3 29  1  0
 20 29  1  1
  9 30  1  0
 10 30  1  0
 12 30  1  0
 16 31  1  0
 21 32  2  0
 22 33  1  0
 23 34  1  0
 24 35  2  0
 25 36  1  0
 26 37  1  0
 27 38  1  1
 42 43  1  0
 44 45  2  0
 44 46  1  0
 42 47  1  0
 43 48  1  0
 45 51  1  0
 52 49  1  1
 53 49  1  1
 46 54  2  0
 51 55  2  0
 54 55  1  0
 52 56  1  0
 53 58  1  0
 55 59  1  0
 56 59  1  0
 57 60  2  0
 58 60  1  0
 56 61  2  0
 57 62  1  0
 57 63  1  0
 64 39  1  1
 51 64  1  0
 52 64  1  0
 53 65  1  0
 61 65  1  0
 62 65  1  0
 50 66  1  0
 63 66  2  0
 40 67  1  0
 41 67  1  0
 58 67  1  1
 47 68  1  0
 48 68  1  0
 50 68  1  0
 54 69  1  0
 59 70  2  0
 60 71  1  0
 61 72  1  0
 62 73  2  0
 63 74  1  0
 64 75  1  0
 65 76  1  1
 77 78  1  0
 77 79  2  0
 77 80  2  0
 81 82  1  0
 81 83  2  0
 81 84  2  0
M  END
> <Source_Id>
D01486

> <Synonyms>
Rolitetracycline nitrate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rolitetracycline nitrate (JAN/USAN)

> <Canonical_Smiles>
O.O.O.CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=NCN4CCCC4)O)C(=O)c5c(O)cccc5[C@@]3(C)O.CN(C)[C@@H]6[C@H]7C[C@@H]8C(=C(O)[C@]7(O)C(=O)C(=C6O)C(=NCN9CCCC9)O)C(=O)c%10c(O)cccc%10[C@@]8(C)O.
ON(=O)=O.ON(=O)=O

> <MMDid>
31438

> <Molecular_Formula>
C54H74N8O25

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
8

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1234.476517

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3 10  1  0
  3 11  1  0
  8 12  1  0
  9 13  1  0
  6 16  1  0
 14 16  2  0
  4 17  2  0
 14 18  1  0
  5 19  2  0
 17 19  1  0
  7 20  1  0
 18 20  2  0
 15 21  1  0
  8 22  1  0
  9 22  1  0
 16 23  1  0
 21 24  2  0
 22 24  1  0
 10 25  1  0
 12 25  1  0
 13 25  1  0
 11 26  1  0
 17 26  1  0
 18 26  1  0
 21 27  1  0
 15 28  1  0
 22 28  1  0
 19 29  1  0
 20 29  1  0
M  END
> <Source_Id>
D01487

> <Synonyms>
Spiclomazine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiclomazine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.OC1=NC2(CCN(CCCN3c4ccccc4Sc5ccc(Cl)cc35)CC2)SC1

> <MMDid>
31439

> <Molecular_Formula>
C22H25Cl2N3OS2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.08160942

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  3   6  -1   7  -1  11   2
M  END
> <Source_Id>
D01488

> <Synonyms>
Calcium glycerophosphate (JAN)
 Calcium glycerophosphate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium glycerophosphate (JAN)

> <Canonical_Smiles>
[Ca+2].OCC(CO)OP(=O)([O-])[O-]

> <MMDid>
31440

> <Molecular_Formula>
C3H7CaO6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.9606182

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8 10  1  0
 10 12  1  0
  9 13  1  0
  9 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 12 17  2  0
 11 18  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 26  1  1
 16 26  1  0
 10 27  1  0
 23 27  1  0
 24 27  2  0
 25 27  2  0
M  CHG  4  19  -1  22  -1  28   1  29   1
M  END
> <Source_Id>
D01489

> <Synonyms>
Sulbenicillin sodium (JP15)
 Lilacillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulbenicillin sodium (JP15)

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
31441

> <Molecular_Formula>
C16H16N2Na2O7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.019435

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
 11 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  1  0
 15 16  1  0
 12 17  3  0
  4 18  1  0
  5 18  1  0
 14 18  1  0
 19 21  1  0
 20 22  1  0
 19 24  1  0
 20 24  1  0
 23 24  1  0
 21 25  2  0
 21 26  1  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  0
M  END
> <Source_Id>
D01490

> <Synonyms>
Isoaminile citrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoaminile citrate (JAN)

> <Canonical_Smiles>
CC(C)C(CC(C)N(C)C)(C#N)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31442

> <Molecular_Formula>
C22H32N2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.220953

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
  4 16  1  0
 10 21  2  0
 11 21  1  0
 19 21  1  0
  8 22  2  0
  9 22  1  0
 23 12  1  1
 17 23  1  0
 24 13  1  1
 18 24  1  0
 14 25  2  0
 15 25  1  0
 17 26  1  0
 18 26  1  0
 27 20  1  1
 22 27  1  0
 27 28  1  0
  2 29  1  0
 19 29  1  0
 23 29  1  0
 24 29  1  0
 20 30  1  0
 28 31  2  0
 16 32  1  0
 25 32  1  0
 26 33  1  1
 28 33  1  0
M  CHG  2  29   1  34  -1
M  END
> <Source_Id>
D01491

> <Synonyms>
Butropium bromide (JP15/INN)
 Coliopan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butropium bromide (JP15/INN)

> <Canonical_Smiles>
[Br-].CCCCOc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2C[C@H](C3)OC(=O)[C@@H](CO)c4ccccc4)cc1

> <MMDid>
31443

> <Molecular_Formula>
C28H38BrNO4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.1984216

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  2  0
  6  8  2  0
  1 11  1  0
  5 11  1  0
  9 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 14 16  2  0
  2 17  1  0
  3 17  1  0
  4 17  1  0
  9 18  1  0
 17 18  1  0
 12 19  1  0
 15 20  2  0
 10 21  1  0
 14 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D01492

> <Synonyms>
Bucumolol hydrochloride (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucumolol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Cc1ccc(OCC(O)CNC(C)(C)C)c2OC(=O)C=Cc12

> <MMDid>
31444

> <Molecular_Formula>
C17H24ClNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.13938671

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  5  8  1  0
  8  9  2  0
M  END
> <Source_Id>
D01493

> <Synonyms>
Nitrogen mustard N-oxide hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrogen mustard N-oxide hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(=O)(CCCl)CCCl

> <MMDid>
31445

> <Molecular_Formula>
C5H12Cl3NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.99844713

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  2  0
  5 12  1  0
 11 12  1  0
  6 13  2  0
  7 14  2  0
 12 15  2  0
 13 15  1  0
 14 15  1  0
  1 16  1  0
  8 16  1  0
 11 16  1  0
  9 17  1  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 23 25  1  0
 24 26  2  0
 23 27  2  0
 24 27  1  0
 25 28  2  0
 26 28  1  0
 21 29  2  0
 22 30  2  0
 29 30  1  0
 27 31  1  0
 29 31  1  0
 30 32  1  0
 28 33  1  0
 31 34  2  0
 32 35  2  0
 32 36  1  0
M  END
> <Source_Id>
D01495

> <Synonyms>
Tipepidine hibenzate (JP15)
 Asverin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipepidine hibenzate (JP15)

> <Canonical_Smiles>
CN1CCCC(=C(c2cccs2)c3cccs3)C1.OC(=O)c4ccccc4C(=O)c5ccc(O)cc5

> <MMDid>
31446

> <Molecular_Formula>
C29H27NO4S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.138151

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  4 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  1  0
  5 14  1  0
 15 10  1  1
 12 16  2  0
 14 17  2  0
 16 17  1  0
 18  8  1  1
 11 18  1  0
 16 18  1  0
  7 19  1  0
 15 19  1  0
 18 19  1  0
  1 20  1  0
  9 20  1  0
 15 20  1  0
 13 21  1  1
 19 22  1  1
  2 23  1  0
 14 23  1  0
  3 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D01496

> <Synonyms>
Oxymetebanol (JAN)
 Drotebanol (INN)
 Metebanyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxymetebanol (JAN)

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CC[C@@]4(C[C@@H](O)CC[C@@]34O)c2c1OC

> <MMDid>
31447

> <Molecular_Formula>
C19H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.194009

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 14  1  0
  8 15  1  0
  1 16  1  0
 10 16  2  0
 11 16  2  0
 14 16  1  0
  2 17  1  0
 12 17  2  0
 13 17  2  0
 15 17  1  0
 19 21  1  0
 20 22  2  0
 18 23  1  0
 19 23  2  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D01497

> <Synonyms>
Improsulfan tosilate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Improsulfan tosilate (JAN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)O.CS(=O)(=O)OCCCNCCCOS(=O)(=O)C

> <MMDid>
31448

> <Molecular_Formula>
C15H27NO9S3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.084797

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  8  9  1  0
  3 12  1  0
 10 12  1  0
  5 13  1  0
  7 13  1  0
 11 13  1  0
 10 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 12 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D01498

> <Synonyms>
Butoctamide semisuccinate (JAN)
 Butoctamide hydrogen succinate
 Listomin S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butoctamide semisuccinate (JAN)

> <Canonical_Smiles>
CCCCC(CC)CN=C(O)CC(C)OC(=O)CCC(=O)O

> <MMDid>
31449

> <Molecular_Formula>
C16H29NO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.204574

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  1
  1 20  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
  4 21  1  0
  5 21  1  0
 15 21  1  0
 12 22  2  0
 14 22  1  1
 10 23  1  0
 11 23  1  0
 12 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 16 25  2  0
 18 26  2  0
 19 27  2  0
 13 28  1  0
 18 28  1  0
 13 29  1  0
 19 29  1  0
 17 30  1  1
 21 30  1  0
M  END
> <Source_Id>
D01499

> <Synonyms>
Pivmecillinam hydrochloride (JP15)
 Melysin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pivmecillinam hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC(C)(C)C(=O)OCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](\N=C\N3CCCCCC3)C2=O

> <MMDid>
31450

> <Molecular_Formula>
C21H34ClN3O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.19077071

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 13 16  2  0
 14 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 18 20  2  0
 19 20  1  0
 16 21  1  0
  7 22  1  0
 15 22  1  0
 17 22  1  0
  2 23  1  0
  3 23  1  0
 22 23  1  0
 21 24  2  0
  4 25  1  0
 18 25  1  0
  5 26  1  0
 19 26  1  0
  6 27  1  0
 20 27  1  0
 15 28  1  0
 21 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
M  END
> <Source_Id>
D01500

> <Synonyms>
Trimebutine maleate (JP15)
 Cerekinon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimebutine maleate (JP15)

> <Canonical_Smiles>
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2.OC(=O)\C=C/C(=O)O

> <MMDid>
31451

> <Molecular_Formula>
C26H33NO9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
503.215534

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  7  8  1  0
  6  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 17 19  1  0
 18 20  2  0
 16 21  1  0
 17 22  2  0
 18 22  1  0
 22 23  1  0
 21 24  1  0
 19 25  2  0
 20 25  1  0
 21 26  2  0
 23 27  1  0
 26 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
M  CHG  3  13  -1  15  -1  31   2
M  END
> <Source_Id>
D01501

> <Synonyms>
Isoniazid calcium pyruvinate (JAN)
 Pyruvic acid calcium isoniazid

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoniazid calcium pyruvinate (JAN)

> <Canonical_Smiles>
[Ca+2].C\C(=N/NC(=O)c1ccncc1)\C(=O)O.C\C(=N/N=C([O-])c2ccncc2)\C(=O)[O-]

> <MMDid>
31452

> <Molecular_Formula>
C18H16CaN6O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.0757252

$$$$

  SciTegic01210910592D

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ag  0  3
    0.0000    0.0000    0.0000 F   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D01502

> <Synonyms>
Silver diammine fluoride (JAN)
 Saforide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Silver diammine fluoride (JAN)

> <Canonical_Smiles>
N.N.[F-].[Ag+]

> <MMDid>
31453

> <Molecular_Formula>
AgFH6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
1

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.9565942

$$$$

  SciTegic01210910592D

 24 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Sb  0  1
    0.0000    0.0000    0.0000 Sb  0  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  CHG  8   5  -1   6  -1   8  -1  10  -1  15  -1  16  -1  18  -1  20  -1
M  CHG  4  21   1  22   1  23   3  24   3
M  END
> <Source_Id>
D01503

> <Synonyms>
Antimony sodium tartrate (JAN/USP)
 Stibnal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Antimony sodium tartrate (JAN/USP)

> <Canonical_Smiles>
[Na+].[Na+].[Sb+3].[Sb+3].[O-]C(C([O-])C(=O)[O-])C(=O)[O-].[O-]C(C([O-])C(=O)[O-])C(=O)[O-]

> <MMDid>
31454

> <Molecular_Formula>
C8H4Na2O12Sb2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.757456

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 14  1  0
 12 14  1  0
  7 15  1  0
 13 15  1  0
  8 16  2  0
  9 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 11 19  1  0
 18 19  1  0
 14 20  1  0
 10 21  1  0
 15 21  1  0
 12 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01504

> <Synonyms>
Bufetolol hydrochloride (JP15)
 Adobiol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bufetolol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)COc1ccccc1OCC2CCCO2

> <MMDid>
31455

> <Molecular_Formula>
C18H30ClNO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.18633671

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  3  8  1  0
  4  9  1  0
  8  9  2  0
 10 11  2  0
  8 12  1  0
 10 12  1  0
  5 13  1  0
  6 13  1  0
  7 13  1  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
D01505

> <Synonyms>
Talipexole hydrochloride (JAN)
 Domin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talipexole hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.C=CCN1CCC2=C(CC1)SC(=N)N2

> <MMDid>
31456

> <Molecular_Formula>
C10H17Cl2N3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.05202342

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  9 10  1  0
  1 13  1  0
  6 13  1  0
 11 13  2  0
  7 14  1  0
 12 14  1  0
 15  5  1  1
 11 16  1  0
 14 16  2  0
 17 12  1  1
 15 17  1  0
 18  8  1  1
  9 18  1  0
 15 18  1  0
 16 18  1  0
  2 19  1  0
 10 19  1  0
 17 19  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 23 24  2  0
M  END
> <Source_Id>
D01506

> <Synonyms>
Dimemorfan phosphate (JP15)
 Astomin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimemorfan phosphate (JP15)

> <Canonical_Smiles>
CN1CC[C@]23CCCC[C@H]2[C@@H]1Cc4ccc(C)cc34.OP(=O)(O)O

> <MMDid>
31457

> <Molecular_Formula>
C18H28NO4P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.175596

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  1  0
  1 13  1  0
  6 13  2  0
  7 13  1  0
  2 14  1  0
 12 14  1  0
  8 15  2  0
  9 15  1  0
 14 16  1  0
 15 16  1  0
 10 17  1  0
 11 17  1  0
 12 17  1  0
 16 18  2  0
M  END
> <Source_Id>
D01507

> <Synonyms>
Tolperisone hydrochloride (JP15)
 Muscalm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolperisone hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC(CN1CCCCC1)C(=O)c2ccc(C)cc2

> <MMDid>
31458

> <Molecular_Formula>
C16H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.15464171

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  2  0
 16 18  2  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
  1 33  1  0
 31 33  2  0
  2 34  1  0
 32 34  2  0
 23 35  2  0
 24 36  2  0
 31 37  1  0
 35 37  1  0
 32 38  1  0
 36 38  1  0
 25 39  2  0
 35 39  1  0
 26 40  2  0
 36 40  1  0
 27 41  1  0
 37 41  2  0
 28 42  1  0
 38 42  2  0
 29 43  1  0
 33 43  1  0
 39 43  1  0
 30 44  1  0
 34 44  1  0
 40 44  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
M  END
> <Source_Id>
D01509

> <Synonyms>
Bisdequalinium diacetate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisdequalinium diacetate (JAN)

> <Canonical_Smiles>
CC(=O)O.CC(=O)O.CC1=C\C\2=N/CCCCCCCCCC\N=C\3/C=C(C)N(CCCCCCCCCCN1c4ccccc24)c5ccccc35

> <MMDid>
31459

> <Molecular_Formula>
C44H64N4O4

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.492756

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
 16  1  1  1
 11 16  1  0
  5 17  1  0
 12 17  2  0
  7 18  1  0
 13 18  2  0
  9 19  1  0
 13 19  1  0
  6 20  2  0
 12 20  1  0
 21  8  1  1
 22 11  1  1
 21 22  1  0
 14 23  1  0
 15 24  1  0
 17 25  1  0
 26  2  1  1
 10 26  1  0
 18 26  1  0
 27  3  1  1
 14 27  1  0
 22 27  1  0
 21 28  1  0
 23 28  1  0
 26 28  1  0
 16 29  1  0
 24 29  1  0
 27 29  1  0
 28 30  1  1
 19 31  2  0
 23 32  1  1
 24 33  2  0
 25 34  2  0
 29 35  1  1
 15 39  1  0
 25 39  1  0
 20 40  1  0
 36 40  1  0
 37 40  2  0
 38 40  2  0
M  CHG  2  36  -1  41   1
M  END
> <Source_Id>
D01510

> <Synonyms>
Dexamethasone metasulfobenzoate sodium (JAN)
 Dexamethazone metasulfobenzoate sodium
 Dexapos
 Santeson (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone metasulfobenzoate sodium (JAN)

> <Canonical_Smiles>
[Na+].C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)[O-]

> <MMDid>
31460

> <Molecular_Formula>
C29H32FNaO9S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.1648792

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  5 12  1  0
  7 12  1  0
  8 13  1  0
  9 13  1  0
  6 14  2  0
  7 15  2  0
 11 15  1  0
 12 16  2  0
 14 16  1  0
  8 17  1  0
 10 17  1  0
 11 18  2  0
 13 19  1  0
  9 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01512

> <Synonyms>
Befunolol hydrochloride (JAN)
 Bentos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Befunolol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1cccc2cc(oc12)C(=O)C

> <MMDid>
31461

> <Molecular_Formula>
C16H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.12373671

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  2  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
 10 13  1  0
  8 14  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
D01513

> <Synonyms>
Alminoprofen (JAN/INN)
 Minalfen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alminoprofen (JAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(NCC(=C)C)cc1

> <MMDid>
31462

> <Molecular_Formula>
C13H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.125929

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  2 10  1  0
  3 11  1  0
  8 11  2  0
  6 12  2  0
  8 13  1  0
  7 14  2  0
 12 14  1  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 13 17  2  0
 14 18  1  0
  9 19  1  0
 16 19  2  0
 10 20  2  0
 15 21  2  0
 20 21  1  0
 10 22  1  0
 15 22  1  0
 17 22  1  0
 11 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01514

> <Synonyms>
Etizolam (JP15/INN)
 Sedekopan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etizolam (JP15/INN)

> <Canonical_Smiles>
CCc1cc2C(=NCc3nnc(C)n3c2s1)c4ccccc4Cl

> <MMDid>
31463

> <Molecular_Formula>
C17H15ClN4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.07059471

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  3 10  1  0
  4 10  1  0
  5 11  1  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Source_Id>
D01515

> <Synonyms>
Iproheptine Hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iproheptine Hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)CCCC(C)NC(C)C

> <MMDid>
31464

> <Molecular_Formula>
C11H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.17537671

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 14 19  1  0
 14 20  1  0
 15 21  1  0
 15 22  1  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
 18 26  1  0
 27 28  2  0
 18 30  1  0
 17 31  1  0
 29 32  1  0
  1 34  1  0
  2 34  1  0
 19 34  1  0
 35  3  1  1
 20 35  1  0
 21 35  1  0
 36  4  1  1
 22 36  1  0
 25 36  1  0
  5 37  1  0
 23 37  2  0
 27 37  1  0
  6 38  1  0
 24 38  1  0
 33 38  2  0
  7 39  1  0
 26 39  1  0
  8 40  1  0
  9 41  1  0
 40 41  1  0
 10 42  1  0
 29 43  1  0
 42 43  2  0
 28 44  1  0
 39 44  2  0
 33 45  1  0
 40 46  2  0
 42 46  1  0
 41 47  2  0
 43 47  1  0
 11 48  1  0
 12 48  1  0
 30 48  1  0
 44 48  1  0
 49 13  1  1
 31 49  1  0
 32 49  1  0
 45 50  2  0
 45 51  1  0
 46 51  1  0
 47 52  1  0
 49 52  1  0
M  END
> <Source_Id>
D01516

> <Synonyms>
Tretinoin tocoferil (JAN)
 Tocoretinate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tretinoin tocoferil (JAN)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1

> <MMDid>
31465

> <Molecular_Formula>
C49H76O3

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.579445

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  6  1  0
  3  6  1  0
  1  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  4 14  2  0
  5 15  2  0
  7 16  2  0
  8 16  1  1
 13 17  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
  1 20  1  0
  4 20  1  0
 19 20  1  0
  9 21  1  0
 10 21  1  0
 11 21  1  0
  7 22  1  0
 10 23  2  0
 12 24  2  0
 12 25  1  0
  2 26  1  0
 11 26  1  1
  3 27  1  0
 13 27  1  0
  5 28  1  0
 13 28  1  0
M  CHG  2  22  -1  29   1
M  END
> <Source_Id>
D01517

> <Synonyms>
Ceftezole sodium (JAN)
 CTZ
 Celoslin (TN)
 Falomesin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftezole sodium (JAN)

> <Canonical_Smiles>
[Na+].OC(=O)C1=C(CSc2nncs2)CS[C@H]3[C@@H](N=C([O-])Cn4cnnn4)C(=O)N13

> <MMDid>
31466

> <Molecular_Formula>
C13H11N8NaO4S3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.99631

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  1  0
 13 14  1  0
  7 15  1  0
  1 18  1  0
  2 18  1  0
  8 18  1  0
 19  3  1  1
  9 19  1  0
  4 20  2  0
 10 21  1  0
 11 21  2  0
 12 22  2  0
 16 22  1  0
 20 22  1  0
 16 23  1  0
 17 23  1  0
 24 13  1  1
 19 24  1  0
 25 14  1  1
 21 25  1  0
 17 26  1  0
 20 26  1  0
 27  5  1  1
 15 27  1  0
 24 27  1  0
 25 27  1  0
 23 28  1  1
 26 29  1  1
M  END
> <Source_Id>
D01518

> <Synonyms>
Alfacalcidol (JAN/INN)
 Alsiodol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfacalcidol (JAN/INN)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
31467

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 10 18  1  0
 11 18  1  0
 12 18  1  0
 15 19  2  0
 16 20  2  0
  2 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01519

> <Synonyms>
Ethyl piperidinoacetylaminobenzoate (JAN)
 Ethyl p-(2-piperidinoacetamido)benzoate
 Nichicaine (TN)
 Sulcain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl piperidinoacetylaminobenzoate (JAN)

> <Canonical_Smiles>
CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1

> <MMDid>
31468

> <Molecular_Formula>
C16H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.163043

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 14  1  1  1
 12 14  1  0
 13 14  1  0
  9 15  1  0
 11 15  2  0
  7 16  2  0
 11 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 12 20  1  0
 13 21  1  0
 16 21  1  0
 17 21  1  0
  4 22  1  0
 15 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D01520

> <Synonyms>
Levomepromazine hydrochloride (JAN/USAN)
 Nozinan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levomepromazine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1ccc2Sc3ccccc3N(C[C@@H](C)CN(C)C)c2c1

> <MMDid>
31469

> <Molecular_Formula>
C19H25ClN2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.13761171

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
 14 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D01521

> <Synonyms>
Pipethanate hydrochloride (JAN)
 Glymor(TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipethanate hydrochloride (JAN)

> <Canonical_Smiles>
Cl.OC(C(=O)OCCN1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
31470

> <Molecular_Formula>
C21H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.16012171

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  9 10  1  0
  7 12  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 15 16  2  0
  5 17  1  0
  6 17  1  0
 10 17  1  0
 15 18  1  0
  3 21  1  0
 14 21  1  0
  4 22  1  0
 12 22  1  0
 19 22  2  0
 20 22  2  0
M  END
> <Source_Id>
D01522

> <Synonyms>
Tiapride hydrochloride (JAN)
 Gramalil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiapride hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCN=C(O)c1cc(ccc1OC)S(=O)(=O)C

> <MMDid>
31471

> <Molecular_Formula>
C15H25ClN2O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.12235671

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  8  1  0
  8  6  1  1
  2  9  1  0
  5 10  1  0
  5 11  1  0
  3 12  1  0
 13  7  1  1
 13 15  1  0
 14 15  1  0
 14 16  1  0
 10 18  1  0
 17 18  1  0
 11 19  1  0
 17 19  1  0
 12 20  1  0
  9 21  1  0
 16 22  1  0
  4 23  1  0
  6 24  1  0
  9 25  1  1
 10 26  1  1
 14 27  1  1
 11 28  1  1
 20 28  2  0
  7 29  1  0
 12 30  1  1
 15 31  1  1
 16 32  1  1
 17 33  1  1
 20 34  1  0
  8 35  1  0
 21 35  1  0
 13 36  1  0
 22 36  1  0
 18 37  1  1
 21 37  1  1
 19 38  1  1
 22 38  1  1
 39 43  1  0
 40 43  1  0
 41 43  2  0
 42 43  2  0
M  END
> <Source_Id>
D01523

> <Synonyms>
Arbekacin sulfate (JP15)
 Habekacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arbekacin sulfate (JP15)

> <Canonical_Smiles>
NCC[C@@H](O)C(=N[C@H]1C[C@@H](N)[C@H](O[C@@H]2O[C@@H](CN)CC[C@@H]2N)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)O.OS(=O)(=O)O

> <MMDid>
31472

> <Molecular_Formula>
C22H46N6O14S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.279275

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  9 10  1  0
  4 11  1  0
  7 13  1  0
 12 13  2  0
  8 14  1  0
 12 15  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
  9 18  1  0
 16 18  2  0
  5 19  1  0
  6 19  1  0
 10 19  1  0
 16 20  1  0
 11 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D01524

> <Synonyms>
Alloclamide hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alloclamide hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCN=C(O)c1ccc(Cl)cc1OCC=C

> <MMDid>
31473

> <Molecular_Formula>
C16H24Cl2N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.12148342

$$$$

  SciTegic01210910592D

 24 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  3  5  1  0
  2  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  6  8  1  0
  3  9  1  0
 10 11  2  0
  6 12  2  0
 10 13  1  0
 12 13  1  0
  1 14  1  0
  7 14  1  0
  9 14  1  0
  8 15  2  0
 10 16  1  0
  9 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  CHG  2  16  -1  21   1
M  END
> <Source_Id>
D01525

> <Synonyms>
Carbazochrome sodium sulfonate (JP15/INN)
 Auzei (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbazochrome sodium sulfonate (JP15/INN)

> <Canonical_Smiles>
O.O.O.[Na+].CN1C(CC2=C\C(=N\NC(=N)[O-])\C(=O)C=C12)S(=O)(=O)O

> <MMDid>
31474

> <Molecular_Formula>
C10H17N4NaO8S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.066482

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
  8 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
 12 16  1  0
 11 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D01526

> <Synonyms>
Sulfisomidine (JAN)
 Sulfaisodimidine
 Sulfisomidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfisomidine (JAN)

> <Canonical_Smiles>
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1

> <MMDid>
31475

> <Molecular_Formula>
C12H14N4O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.083747

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 20  9  1  1
 17 20  1  0
 13 21  1  0
 17 21  1  0
 22 10  1  1
 23 11  1  1
 19 23  1  0
 24 12  1  1
 22 24  1  0
 25 14  1  1
 22 25  1  0
 26  4  1  1
 15 26  1  0
 20 26  1  0
 25 26  1  0
 27  5  1  1
 16 27  1  0
 23 27  1  0
 24 27  1  0
 21 28  1  1
M  END
> <Source_Id>
D01527

> <Synonyms>
Epidihydrocholesterin (JAN)
 Dihydrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epidihydrocholesterin (JAN)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
31476

> <Molecular_Formula>
C27H48O

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.370515

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  8  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  1 24  1  0
  9 24  1  0
  7 25  1  0
 15 25  1  1
M  END
> <Source_Id>
D01528

> <Synonyms>
Cefroxadine (USAN)
 CXD
 Cefthan-DS (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefroxadine (USAN)

> <Canonical_Smiles>
COC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O

> <MMDid>
31477

> <Molecular_Formula>
C16H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.104543

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 12  1  0
  9 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  0
 11 18  1  0
 11 19  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 12 22  2  0
  3 23  1  0
  4 23  1  0
 13 23  2  0
  5 24  1  0
 14 24  1  0
 16 24  2  0
  6 25  1  0
 17 25  1  0
 18 25  2  0
  7 26  1  0
 15 26  1  0
 20 26  2  0
 19 27  1  0
 27 28  2  0
 21 29  1  0
 27 29  1  0
M  END
> <Source_Id>
D01529

> <Synonyms>
Gefarnate (JAN/INN)
 Gefanil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gefarnate (JAN/INN)

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C/CCC(=O)OC\C=C(/C)\CCC=C(C)C)\C)\C)C

> <MMDid>
31478

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 11 20  1  0
 19 21  1  0
 12 22  1  0
  1 24  1  0
  2 24  1  0
 13 24  1  0
 25  3  1  1
 14 25  1  0
 15 25  1  0
 26  4  1  1
 16 26  1  0
 17 26  1  0
  5 27  1  0
  6 28  1  0
 27 28  1  0
  7 29  1  0
 18 30  1  0
 23 30  2  0
 19 31  1  0
 29 31  2  0
 27 32  2  0
 29 32  1  0
 28 33  2  0
 31 33  1  0
 30 34  1  0
 35  8  1  1
 20 35  1  0
 21 35  1  0
 22 36  2  0
 23 36  1  0
 34 37  2  0
 32 38  1  0
 34 38  1  0
 33 39  1  0
 35 39  1  0
M  END
> <Source_Id>
D01530

> <Synonyms>
Tocopherol nicotinate (JP15)
 dl-alpha-Tocopherol nicotinate
 Juvela nicotinate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocopherol nicotinate (JP15)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1

> <MMDid>
31479

> <Molecular_Formula>
C35H53NO3

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.402544

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 11  1  0
  9 12  1  0
 10 13  1  0
  3 15  1  0
  4 15  1  0
  7 16  1  0
 14 16  2  0
 12 17  2  0
 14 17  1  0
  2 18  1  0
  8 18  1  0
 12 18  1  0
  5 19  1  0
  6 19  1  0
 14 19  1  0
 11 20  2  0
 13 21  2  0
 13 22  1  0
M  END
> <Source_Id>
D01531

> <Synonyms>
Pipemidic acid trihydrate (JP15)
 PPA
 Karunomazin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipemidic acid trihydrate (JP15)

> <Canonical_Smiles>
O.O.O.CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3

> <MMDid>
31480

> <Molecular_Formula>
C14H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.164835

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  1 23  1  0
  2 23  1  0
 16 23  1  0
 20 23  1  0
 21 24  2  0
 22 25  1  0
 17 26  1  0
 21 26  1  0
 27 31  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
 31 32  1  0
M  CHG  2  23   1  28  -1
M  END
> <Source_Id>
D01532

> <Synonyms>
Bevonium methylsulfate (JAN)
 Bevonium metilsulfate (INN)
 Bevonium methyl sulfate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bevonium methylsulfate (JAN)

> <Canonical_Smiles>
COS(=O)(=O)[O-].C[N+]1(C)CCCCC1COC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
31481

> <Molecular_Formula>
C23H31NO7S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.182125

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 13  4  1  1
 12 13  1  0
  6 14  1  0
 12 14  1  0
 15  5  1  1
 16  7  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
 18  1  1  1
  9 18  1  0
 13 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 17 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  0
M  END
> <Source_Id>
D01533

> <Synonyms>
Mestanolone (JAN/INN)
 Mesanolon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mestanolone (JAN/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
31482

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
 14  2  1  1
 13 14  1  0
 15  6  1  1
 12 15  1  0
 16  7  1  1
 17  8  1  1
 16 17  1  0
 18 10  1  1
 16 18  1  0
 12 19  1  0
 14 19  1  0
  9 20  1  0
  5 21  1  0
 22  3  1  1
 11 22  1  0
 17 22  1  0
 20 22  1  0
 23  4  1  1
 13 23  1  0
 15 23  1  0
 18 23  1  0
 19 24  2  0
 21 25  2  0
 20 26  1  1
 21 26  1  0
M  END
> <Source_Id>
D01534

> <Synonyms>
Drostanolone propionate (JAN)
 Dromostanolone propionate (USAN)
 Drolban (TN)
 Masteron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drostanolone propionate (JAN)

> <Canonical_Smiles>
CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
31483

> <Molecular_Formula>
C23H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.266445

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  8 18  1  0
 10 18  1  0
 16 18  2  0
  4 19  2  0
  9 19  1  0
 11 20  2  0
 12 20  1  0
  5 21  2  0
 16 21  1  0
 19 21  1  0
  6 22  1  0
 17 22  2  0
 20 22  1  0
  7 23  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 14 28  1  0
 15 28  1  0
M  END
> <Source_Id>
D01537

> <Synonyms>
Xaliproden hydrochloride (JAN)
 SR 57746A

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xaliproden hydrochloride (JAN)

> <Canonical_Smiles>
Cl.FC(F)(F)c1cccc(c1)C2=CCN(CCc3ccc4ccccc4c3)CC2

> <MMDid>
31484

> <Molecular_Formula>
C24H23ClF3N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.14711131

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  6 16  1  0
 12 17  2  0
 13 17  1  0
 16 18  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
  7 20  1  0
  8 20  1  0
 14 20  1  0
 19 21  2  0
 15 22  1  0
 19 22  1  0
M  CHG  2  20   1  23  -1
M  END
> <Source_Id>
D01538

> <Synonyms>
Valethamate bromide (JAN)
 Shinmetane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valethamate bromide (JAN)

> <Canonical_Smiles>
[Br-].CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1

> <MMDid>
31485

> <Molecular_Formula>
C19H32BrNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.1616416

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 Si  0  0
  1  7  1  0
  2  8  1  0
  3  8  1  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Source_Id>
D01540

> <Synonyms>
Dimeticone (JAN/INN)
 Dimethicone (NF)
 Sentry dimethicone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimeticone (JAN/INN)

> <Canonical_Smiles>
CO[Si](C)(C)[Si](C)(C)C

> <MMDid>
31486

> <Molecular_Formula>
C6H18OSi2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
2

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.089619

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 20 22  2  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D01542

> <Synonyms>
Polyoxyl 40 stearate (JP15/NF)
 Polyoxyl 8 stearate (USAN)
 Macrogol ester (INN)
 Polyoxyl 50 stearate
 Myrj 52 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Polyoxyl 40 stearate (JP15/NF)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCCO

> <MMDid>
31487

> <Molecular_Formula>
C20H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.297745

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
  1 14  1  0
  8 14  1  0
  2 15  1  0
  6 16  2  0
  7 16  1  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 15 19  1  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 18 21  1  0
 19 22  1  0
M  END
> <Source_Id>
D01543

> <Synonyms>
Nylidrin hydrochloride (JAN)
 Buphenine hydrochloride
 Arlidin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nylidrin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2

> <MMDid>
31488

> <Molecular_Formula>
C19H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.16520671

$$$$

  SciTegic01210910592D

 17 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  2  16  -1  17   1
M  END
> <Source_Id>
D01544

> <Synonyms>
Carmellose sodium (JP15)
 Carboxymethylcellulose sodium (USP)
 C.M.C. (TN)
 Celluvisc (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carmellose sodium (JP15)

> <Canonical_Smiles>
[Na+].CC(=O)[O-].OCC(O)C(O)C(O)C(O)C=O

> <MMDid>
31489

> <Molecular_Formula>
C8H15NaO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.066465

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  4 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
 10 13  1  0
  9 14  1  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
  9 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D01545

> <Synonyms>
Aceclofenac (JAN/INN)
 Aceclofenac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aceclofenac (JAN/INN)

> <Canonical_Smiles>
OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <MMDid>
31490

> <Molecular_Formula>
C16H13Cl2NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.02216442

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 16 17  1  0
 10 18  2  0
 17 18  1  0
 12 19  2  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D01546

> <Synonyms>
Dosulepin hydrochloride (JAN)
 Dothiepin hydrochloride (USAN)
 Dosulepin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dosulepin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(C)CC\C=C/1\c2ccccc2CSc3ccccc13

> <MMDid>
31491

> <Molecular_Formula>
C19H22ClNS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.11614771

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  6 11  1  0
  8 11  2  0
 10 11  1  0
  8 12  1  0
  9 12  1  0
  4 13  2  0
  9 14  1  0
 13 14  1  0
  7 15  1  0
 12 15  2  0
  5 16  2  0
 13 16  1  0
 10 17  1  0
 14 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01547

> <Synonyms>
Zaltoprofen (JP15/INN)
 CN 100
 Peon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zaltoprofen (JP15/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc2Sc3ccccc3C(=O)Cc2c1

> <MMDid>
31492

> <Molecular_Formula>
C17H14O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.066366

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  1  0
 11 12  1  0
  5 15  1  0
  5 16  1  0
  4 17  1  0
 13 18  1  0
 14 19  1  0
  6 21  2  0
  9 21  1  0
 10 22  1  0
 20 22  2  0
 11 23  2  0
 20 23  1  0
  7 24  2  0
 21 24  1  0
 12 25  2  0
 22 25  1  0
  8 26  1  0
 13 28  1  0
 14 28  1  0
 27 28  1  0
 23 29  1  0
 26 30  1  0
 27 30  2  0
 15 31  1  0
 18 31  1  0
 19 31  1  0
 16 32  1  0
 24 32  1  0
 25 32  1  0
 17 33  1  0
 26 33  1  0
 28 33  1  0
 27 34  1  0
M  END
> <Source_Id>
D01548

> <Synonyms>
Mosapramine hydrochloride (JAN)
 Cremin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mosapramine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.OC1=NC2CCCCN2C13CCN(CCCN4c5ccccc5CCc6cc(Cl)ccc46)CC3

> <MMDid>
31493

> <Molecular_Formula>
C28H37Cl3N4O

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.20329413

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 13  2  1  1
  8 14  2  0
  9 14  1  0
 10 14  1  0
 15 11  1  1
 12 16  1  0
 13 17  1  0
 16 18  1  1
 15 19  1  0
 13 21  1  0
 15 21  1  0
  3 22  1  0
 12 22  1  0
 20 22  1  0
 16 23  1  0
 17 23  1  0
 20 23  1  0
 17 24  2  0
 18 25  2  0
 18 26  1  0
 19 27  2  0
 20 28  2  0
  4 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D01549

> <Synonyms>
Imidapril hydrochloride (JAN)
 Tanatril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imidapril hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@H](CN(C)C2=O)C(=O)O

> <MMDid>
31494

> <Molecular_Formula>
C20H28ClN3O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.16666471

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
  6 13  1  0
 10 13  2  0
  7 14  1  0
 12 14  2  0
 13 14  1  0
 11 15  2  0
 12 15  1  0
  8 16  1  0
  9 17  2  0
 16 19  2  0
 17 19  1  0
  1 20  1  0
 16 20  1  0
 18 20  1  0
  2 21  1  0
 17 21  1  0
 15 22  1  0
 18 22  1  0
 18 23  2  0
M  END
> <Source_Id>
D01550

> <Synonyms>
Liranaftate (JAN/INN)
 Zefnart (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Liranaftate (JAN/INN)

> <Canonical_Smiles>
COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2

> <MMDid>
31495

> <Molecular_Formula>
C18H20N2O2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.124549

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  3  4  3  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  2  0
  2 15  1  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 17 12  1  1
 10 18  2  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 17 20  1  0
 21 14  1  1
 11 22  1  0
 17 23  1  0
 23 18  1  1
 21 23  1  0
 16 24  2  0
 18 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  2  0
 22 28  1  0
 21 29  1  0
 24 29  1  0
M  CHG  2  28  -1  30   1
M  END
> <Source_Id>
D01551

> <Synonyms>
Beraprost sodium (JAN/USAN)
 Procylin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beraprost sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CC#CCC(C)[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)[O-])cccc3[C@@H]12

> <MMDid>
31496

> <Molecular_Formula>
C24H29NaO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.19127

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 17 19  1  0
 18 20  1  0
 21 22  1  0
  1 24  1  0
  2 25  1  0
 11 26  2  0
 12 26  1  0
 13 27  2  0
 14 27  1  0
 15 28  1  0
 23 28  2  0
 16 29  2  0
 23 29  1  0
 24 30  2  0
 25 31  2  0
 28 32  1  0
 30 32  1  0
 31 32  1  0
 26 33  1  0
 27 33  1  0
 30 34  1  0
 31 35  1  0
 24 36  1  0
 25 36  1  0
 17 37  1  0
 18 37  1  0
 21 37  1  0
 19 38  1  0
 20 38  1  0
 33 38  1  0
 29 39  1  0
 34 40  2  0
 35 41  2  0
 39 42  2  0
 39 43  2  0
  3 44  1  0
 34 44  1  0
 22 45  1  0
 35 45  1  0
M  END
> <Source_Id>
D01553

> <Synonyms>
Manidipine hydrochloride (JAN)
 Manidipine dihydrochloride
 Calslot (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Manidipine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5)C

> <MMDid>
31497

> <Molecular_Formula>
C35H40Cl2N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.23249142

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  4 10  1  0
  5 11  1  0
  1 13  1  0
  6 13  1  0
  2 14  1  0
  7 14  2  0
 12 15  1  0
 13 16  2  0
 14 16  1  0
  8 17  1  0
  9 17  1  0
 12 17  1  0
 15 18  2  0
 16 18  1  0
 10 19  1  0
 11 19  1  0
 17 19  1  0
 15 20  1  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 24 30  1  0
 25 31  1  0
 21 33  1  0
 26 33  1  0
 22 34  1  0
 27 34  2  0
 32 35  1  0
 33 36  2  0
 34 36  1  0
 28 37  1  0
 29 37  1  0
 32 37  1  0
 35 38  2  0
 36 38  1  0
 30 39  1  0
 31 39  1  0
 37 39  1  0
 35 40  1  0
M  END
> <Source_Id>
D01554

> <Synonyms>
Pilsicainide hydrochloride hydrate (JAN)
 Pilsicainide hydrochloride
 SUN 1165 (TN)
 Sunrythm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pilsicainide hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.Cc1cccc(C)c1N=C(O)CC23CCCN2CCC3.Cc4cccc(C)c4N=C(O)CC56CCCN5CCC6

> <MMDid>
31498

> <Molecular_Formula>
C34H52Cl2N4O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.34164642

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  6  9  1  0
  7 10  1  0
 11 13  2  0
 12 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
  3 22  1  0
 17 22  2  0
  4 23  1  0
 18 23  2  0
  1 24  1  0
 10 24  1  0
 16 24  1  0
  2 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  2  0
 17 32  1  0
 18 33  1  0
M  END
> <Source_Id>
D01555

> <Synonyms>
Ioversol (JAN/USP/INN)
 Optiray (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioversol (JAN/USP/INN)

> <Canonical_Smiles>
OCCN(C(=O)CO)c1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=NCC(O)CO)O)c1I

> <MMDid>
31499

> <Molecular_Formula>
C18H24I3N3O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.864661

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
M  CHG  2  20   1  32  -1
M  END
> <Source_Id>
D01556

> <Synonyms>
Trimethylcetylammonium pentachlorophenate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimethylcetylammonium pentachlorophenate (JAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)C.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <MMDid>
31500

> <Molecular_Formula>
C25H42Cl5NO

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.17090255

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  2  0
  6 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D01557

> <Synonyms>
Glycol salicylate (JAN)
 Norgesic (TN)
 Phlogont (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycol salicylate (JAN)

> <Canonical_Smiles>
OCCOC(=O)c1ccccc1O

> <MMDid>
31501

> <Molecular_Formula>
C9H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.05791

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  1
  5  7  2  0
  2  8  1  0
  5  8  1  0
  3  9  1  0
M  END
> <Source_Id>
D01559

> <Synonyms>
Ethyl L-cysteine hydrochloride (JP15)
 L-Cysteine, ethyl ester, hydrochloride
 Daiace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl L-cysteine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@H](N)CS

> <MMDid>
31502

> <Molecular_Formula>
C5H12ClNO2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.02772771

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  5  1  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  2  0
  4 15  1  0
 11 15  1  0
  8 16  1  1
  9 16  2  0
  7 17  2  0
  5 18  1  0
 10 18  1  0
  6 19  2  0
  6 20  1  0
  9 21  1  0
 10 22  2  0
 12 23  1  0
  1 27  1  0
 12 27  1  0
  2 28  1  0
 17 28  1  0
  3 29  1  0
 11 29  1  0
 18 30  1  0
 24 30  1  0
 25 30  2  0
 26 30  2  0
M  CHG  4  20  -1  21  -1  31   1  32   1
M  END
> <Source_Id>
D01560

> <Synonyms>
Carumonam sodium (JP15/USAN)
 CRMN
 Amasulin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carumonam sodium (JP15/USAN)

> <Canonical_Smiles>
[Na+].[Na+].OC(=N)OC[C@H]1[C@@H](N=C([O-])\C(=N/OCC(=O)[O-])\C2=CSC(=N)N2)C(=O)N1S(=O)(=O)O

> <MMDid>
31503

> <Molecular_Formula>
C12H12N6Na2O10S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.985176

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  1
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
M  CHG  2   8  -1  11   1
M  END
> <Source_Id>
D01561

> <Synonyms>
Potassium hydrogen tartrate (JAN)
 Potassium bitartrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium hydrogen tartrate (JAN)

> <Canonical_Smiles>
[K+].O[C@@H]([C@H](O)C(=O)[O-])C(=O)O

> <MMDid>
31504

> <Molecular_Formula>
C4H5KO6

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9723219

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  1 10  1  0
  9 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 15 17  1  0
 16 17  1  0
 15 18  1  0
 16 19  1  0
 11 20  1  0
 12 20  1  0
 14 21  1  0
 10 22  2  0
 18 23  2  0
 19 24  2  0
 21 25  2  0
 21 26  2  0
  4 27  1  0
 18 27  1  0
  9 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D01562

> <Synonyms>
Aranidipine (JAN/INN)
 Sapresta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aranidipine (JAN/INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OCC(=O)C)C

> <MMDid>
31505

> <Molecular_Formula>
C19H20N2O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.127053

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
 10 12  2  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 10 16  1  0
 14 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
  7 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  2  0
  8 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  CHG  4  21  -1  24  -1  29   1  30   1
M  END
> <Source_Id>
D01563

> <Synonyms>
Indigocarmine (JP15)
 Indigotindisulfonate sodium (USP)
 Indigo carmine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indigocarmine (JP15)

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)(=O)c1ccc2N\C(=C/3\Nc4ccc(cc4C3=O)S(=O)(=O)[O-])\C(=O)c2c1

> <MMDid>
31506

> <Molecular_Formula>
C16H8N2Na2O8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.95175

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7 12  1  0
  9 12  2  0
  5 13  2  0
  9 14  1  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 14 16  2  0
 11 17  1  0
 10 18  1  0
 13 19  1  0
 14 19  1  0
 20 21  1  0
 12 22  1  0
 15 23  1  0
 10 24  1  0
 11 25  1  0
 18 25  2  0
 17 26  2  0
 20 26  1  0
 20 27  2  0
  1 28  1  0
  2 28  1  0
 21 28  1  0
 16 29  1  0
 17 29  1  0
 27 29  1  0
 18 30  1  0
 19 31  2  0
 21 32  2  0
M  END
> <Source_Id>
D01564

> <Synonyms>
Rilmazafone hydrochloride hydrate (JAN)
 Rilmazafone hydrochloride dihydrate
 Rilmazafone hydrochloride
 Rhythmy (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rilmazafone hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.O.Cl.CN(C)C(=O)c1nc(CN=C(O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl

> <MMDid>
31507

> <Molecular_Formula>
C21H25Cl3N6O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.09520213

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  2  0
 17 18  2  0
 19 20  1  0
  1 23  1  0
  2 23  1  0
  9 23  2  0
  3 24  1  0
 10 24  1  0
 11 24  2  0
  4 25  1  0
 12 25  1  0
 19 25  2  0
  5 26  1  0
 13 27  2  0
 14 27  1  0
 15 28  2  0
 16 28  1  0
 17 29  1  0
 21 29  2  0
 22 30  1  0
 26 30  2  0
 21 31  1  0
 30 31  1  0
 18 32  1  0
 31 32  2  0
 22 33  1  0
 27 34  1  0
 28 35  1  0
 26 36  1  0
 32 36  1  0
 34 36  1  0
 33 37  2  0
 34 38  2  0
  6 39  1  0
 29 39  1  0
 20 40  1  0
 33 40  1  0
M  END
> <Source_Id>
D01565

> <Synonyms>
Indometacin farnesil (JAN)
 Infree (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indometacin farnesil (JAN)

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)OC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
31508

> <Molecular_Formula>
C34H40ClNO4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.26458671

$$$$

  SciTegic01210910592D

 30 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  7  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  4 13  1  0
  8 14  1  0
 15 16  1  0
  9 18  1  0
 17 19  2  0
 17 20  1  0
 10 21  1  0
 11 21  1  0
 12 22  1  0
 15 22  2  0
 13 23  1  0
 17 23  1  0
 14 24  2  0
 16 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
M  END
> <Source_Id>
D01566

> <Synonyms>
Gusperimus hydrochloride (JAN)
 Gusperimus trihydrochloride (USAN)
 Spanidin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gusperimus hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.Cl.NCCCNCCCCN=C(O)C(O)N=C(O)CCCCCCNC(=N)N

> <MMDid>
31509

> <Molecular_Formula>
C17H40Cl3N7O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.22582113

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
  1 14  1  0
 12 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 20 21  1  0
 14 22  2  0
 18 23  2  0
 19 24  2  0
M  END
> <Source_Id>
D01567

> <Synonyms>
Ketophenylbutazone (JAN)
 Kebuzone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketophenylbutazone (JAN)

> <Canonical_Smiles>
CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

> <MMDid>
31510

> <Molecular_Formula>
C19H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.131743

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  6 15  2  0
  7 15  1  0
  8 15  1  0
  4 16  2  0
  5 16  1  0
 13 17  1  0
 14 17  1  0
 12 18  2  0
 16 19  1  0
 17 21  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 12 29  1  0
 22 29  2  0
 18 30  1  0
 22 30  1  0
 19 31  1  1
 23 31  2  0
 20 32  1  1
 24 32  2  0
  9 33  2  0
 10 33  1  0
 13 33  1  0
 21 34  1  0
 25 34  1  0
 26 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  2  0
 27 38  2  0
 27 39  1  0
 28 40  1  0
 28 41  2  0
 14 45  1  0
 26 45  1  1
 11 46  1  0
 42 46  1  0
 43 46  2  0
 44 46  2  0
M  CHG  4  33   1  35  -1  42  -1  47   1
M  END
> <Source_Id>
D01568

> <Synonyms>
Cefpimizole sodium (JAN/USAN)
 CPIZ
 Ajicef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpimizole sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].OC(=O)C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@H]3[C@@H](N=C(O)[C@@H](N=C([O-])c4cnc([nH]4)C(=O)O)c5ccccc5)C(=O)N13

> <MMDid>
31511

> <Molecular_Formula>
C28H25N6NaO10S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.097131

$$$$

  SciTegic01210910592D

 47 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  2  0
  5 13  1  0
  6 14  1  0
 15 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 17 20  1  0
 18 20  1  0
 19 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 16 23  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 27 28  2  0
 25 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 33 34  2  0
 29 36  2  0
 30 36  1  0
 33 37  1  0
 35 37  2  0
 31 38  2  0
 32 39  2  0
 38 39  1  0
 35 40  1  0
 36 40  1  0
 34 41  1  0
 40 41  2  0
 37 42  1  0
 38 42  1  0
 39 43  1  0
 41 44  1  0
 42 45  2  0
 43 46  2  0
 43 47  1  0
M  END
> <Source_Id>
D01569

> <Synonyms>
Cloperastine fendizoate (JAN)
 Hustazol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloperastine fendizoate (JAN)

> <Canonical_Smiles>
OC(=O)c1ccccc1C(=O)c2ccc(O)c(c2)c3ccccc3.Clc4ccc(cc4)C(OCCN5CCCCC5)c6ccccc6

> <MMDid>
31512

> <Molecular_Formula>
C40H38ClNO5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.24385171

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  7  8  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  9 12  2  0
  4 13  1  0
 10 14  1  0
 11 14  1  0
 10 15  2  0
 12 15  1  0
  9 16  1  0
 14 16  2  0
  5 17  1  0
  6 17  1  0
  7 17  1  0
 13 18  2  0
  8 19  1  0
 16 19  1  0
 13 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D01571

> <Synonyms>
Moxisylyte hydrochloride (JAN)
 Opilon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moxisylyte hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)c1cc(OC(=O)C)c(C)cc1OCCN(C)C

> <MMDid>
31513

> <Molecular_Formula>
C16H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.16012171

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 I   0  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  7  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  5  9  1  0
  7  9  1  0
  8 10  2  0
M  END
> <Source_Id>
D01572

> <Synonyms>
Pralidoxime iodide (JAN/USAN)
 Pam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pralidoxime iodide (JAN/USAN)

> <Canonical_Smiles>
I.CN1C=CC=CC1=CN=O

> <MMDid>
31514

> <Molecular_Formula>
C7H9IN2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.975956

$$$$

  SciTegic01210910592D

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  1  7  1  0
  4  7  1  0
  2  8  1  0
M  END
> <Source_Id>
D01574

> <Synonyms>
Methyl L-cysteine hydrochloride (JAN)
 Mecysteine hydrochloride
 L-Methylcysteine hydrochloride
 Visclair (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyl L-cysteine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COC(=O)[C@H](N)CS

> <MMDid>
31515

> <Molecular_Formula>
C4H10ClNO2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.01207771

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
  1 23  1  0
 21 23  2  0
  2 24  1  0
 22 24  2  0
 15 25  2  0
 16 26  2  0
 21 27  1  0
 25 27  1  0
 22 28  1  0
 26 28  1  0
 17 29  2  0
 25 29  1  0
 18 30  2  0
 26 30  1  0
 27 31  2  0
 28 32  2  0
 19 33  1  0
 23 33  1  0
 29 33  1  0
 20 34  1  0
 24 34  1  0
 30 34  1  0
M  END
> <Source_Id>
D01575

> <Synonyms>
Dequalinium chloride (JAN/INN)
 Nordman (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dequalinium chloride (JAN/INN)

> <Canonical_Smiles>
Cl.Cl.CC1=CC(=N)c2ccccc2N1CCCCCCCCCCN3C(=CC(=N)c4ccccc34)C

> <MMDid>
31516

> <Molecular_Formula>
C30H40Cl2N4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.26300142

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
  5 20  1  0
  6 20  1  0
 18 20  1  0
 19 20  1  0
  7 21  1  0
  8 21  1  0
 14 21  1  0
 19 22  2  0
 15 23  1  0
 16 23  1  0
 17 24  1  0
 19 24  1  0
 25 27  1  0
 26 28  1  0
 25 30  1  0
 26 30  1  0
 29 30  1  0
 27 31  2  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  2  0
 29 36  1  0
 30 37  1  0
M  END
> <Source_Id>
D01576

> <Synonyms>
Oxeladin citrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxeladin citrate (JAN)

> <Canonical_Smiles>
CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31517

> <Molecular_Formula>
C26H41NO10

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.273049

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  5  8  2  0
  5  9  2  0
M  END
> <Source_Id>
D01577

> <Synonyms>
Bronopol (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bronopol (JAN/USAN/INN)

> <Canonical_Smiles>
OCC(Br)(CO)N(=O)=O

> <MMDid>
31518

> <Molecular_Formula>
C3H6BrNO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.9480216

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  1  9  1  0
  4 10  1  0
  7 10  2  0
  9 10  1  0
  3 11  1  0
  8 11  1  0
  7 12  1  0
  8 12  1  0
  5 13  1  0
 12 13  2  0
 11 14  2  0
  9 15  1  0
  6 16  2  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D01578

> <Synonyms>
Pranoprofen (JP15/INN)
 Elicapric (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pranoprofen (JP15/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc2Oc3ncccc3Cc2c1

> <MMDid>
31519

> <Molecular_Formula>
C15H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.089544

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 13 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
M  END
> <Source_Id>
D01579

> <Synonyms>
Osalmid (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Osalmid (JAN/INN)

> <Canonical_Smiles>
Oc1ccc(NC(=O)c2ccccc2O)cc1

> <MMDid>
31520

> <Molecular_Formula>
C13H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.073894

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  2  0
  8 14  1  0
 15  7  1  1
 14 15  1  0
 16 10  1  1
 15 16  1  0
 17  9  1  1
 16 17  1  0
 18 11  1  1
 17 18  1  0
 19  2  1  1
 12 19  1  0
 18 19  1  0
  3 20  1  0
 13 20  1  0
 19 20  1  0
 20 21  1  1
M  END
> <Source_Id>
D01580

> <Synonyms>
Lynestrenol (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lynestrenol (JAN/USAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CCCC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
31521

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  1  0
  9 15  2  0
 10 16  1  0
 12 16  2  0
  9 17  1  0
 16 17  1  0
  8 18  1  0
 17 18  2  0
 11 19  1  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
 12 23  1  0
 18 23  1  0
 21 23  1  0
 19 24  2  0
 19 25  1  0
 20 26  2  0
 21 27  2  0
  2 28  1  0
 15 28  1  0
 11 29  1  0
 20 29  1  0
M  END
> <Source_Id>
D01582

> <Synonyms>
Acemetacin (JAN/INN)
 Rantudil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acemetacin (JAN/INN)

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
31522

> <Molecular_Formula>
C21H18ClNO6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.08226671

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 10  1  0
  7 10  1  0
  9 10  2  0
  5 11  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 11 13  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
D01583
DB04951

> <Synonyms>
Pirfenidone (JAN/USAN/INN)
Pirfenidone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Pirfenidone (JAN/USAN/INN)

> <Canonical_Smiles>
CC1=CN(C(=O)C=C1)c2ccccc2

> <MMDid>
31523

> <Molecular_Formula>
C12H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.084064

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  6 10  1  0
  1 11  1  0
  8 11  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
 13 14  1  0
M  END
> <Source_Id>
D01584

> <Synonyms>
Anetholtrithion (JAN)
 Athenentol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anetholtrithion (JAN)

> <Canonical_Smiles>
COc1ccc(cc1)C2=CC(=S)SS2

> <MMDid>
31524

> <Molecular_Formula>
C10H8OS3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.973728

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D01585

> <Synonyms>
Exalamide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Exalamide (JAN/INN)

> <Canonical_Smiles>
CCCCCCOc1ccccc1C(=N)O

> <MMDid>
31525

> <Molecular_Formula>
C13H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.141579

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  1  0
  3 22  1  0
  4 22  1  0
 15 22  1  0
 20 23  2  0
 21 24  1  0
 16 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D01586

> <Synonyms>
Diethylaminoethyl diphenylhydroxypropionate hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diethylaminoethyl diphenylhydroxypropionate hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)CC(O)(c1ccccc1)c2ccccc2

> <MMDid>
31526

> <Molecular_Formula>
C21H28ClNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.17577171

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 20 21  1  0
 17 22  2  0
 18 22  1  0
  2 23  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 22 24  1  0
M  CHG  2  23   1  25  -1
M  END
> <Source_Id>
D01588

> <Synonyms>
Domiphen bromide (JAN/USAN/INN)
 Oradol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Domiphen bromide (JAN/USAN/INN)

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1

> <MMDid>
31527

> <Molecular_Formula>
C22H40BrNO

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.2293266

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  8 13  1  0
  9 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  0
 11 18  1  0
  6 19  1  0
 12 19  1  0
 10 20  1  0
M  END
> <Source_Id>
D01589

> <Synonyms>
Mabuterol hydrochloride (JAN)
 Broncholin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mabuterol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F

> <MMDid>
31528

> <Molecular_Formula>
C13H19Cl2F3N2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.08265302

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  4 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D01590

> <Synonyms>
Ethyl linoleate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl linoleate (JAN)

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC

> <MMDid>
31529

> <Molecular_Formula>
C20H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.27153

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
  3 15  1  0
 10 16  1  0
  4 17  1  0
 14 17  2  0
 15 17  1  0
 16 17  1  0
M  END
> <Source_Id>
D01591

> <Synonyms>
Ethyl 4-nitrophenyl ethylphosphonate (JAN)
 p-Nitrophenyl-o-ethyl ethylphosphonate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl 4-nitrophenyl ethylphosphonate (JAN)

> <Canonical_Smiles>
CCOP(=O)(CC)Oc1ccc(cc1)N(=O)=O

> <MMDid>
31530

> <Molecular_Formula>
C10H14NO5P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.060961

$$$$

  SciTegic01210910592D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  1  9  1  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D01592

> <Synonyms>
Betahistine mesilate (JP15)
 Suzutolon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betahistine mesilate (JP15)

> <Canonical_Smiles>
CNCCc1ccccn1.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
31531

> <Molecular_Formula>
C10H20N2O6S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.07628

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 10 17  1  0
 16 17  2  0
  1 18  1  0
 14 18  1  0
 15 18  1  0
 12 19  1  0
 15 20  2  0
 19 21  2  0
 19 22  2  0
M  END
> <Source_Id>
D01593

> <Synonyms>
Nimetazepam (JAN/INN)
 Erimin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimetazepam (JAN/INN)

> <Canonical_Smiles>
CN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)N(=O)=O

> <MMDid>
31532

> <Molecular_Formula>
C16H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.095692

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 11 15  1  0
 13 16  1  0
 16 17  2  0
 10 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 15 20  1  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D01594

> <Synonyms>
Bendazac (JAN/USAN/INN)
 Iwazac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bendazac (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)COc1nn(Cc2ccccc2)c3ccccc13

> <MMDid>
31533

> <Molecular_Formula>
C16H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.100443

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  3  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  2  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D01595

> <Synonyms>
Phenyliodoundecynoate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenyliodoundecynoate (JAN)

> <Canonical_Smiles>
IC#CCCCCCCCCC(=O)Oc1ccccc1

> <MMDid>
31534

> <Molecular_Formula>
C17H21IO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.058623

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 12 10  1  1
 13 14  1  1
  9 15  1  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 12 17  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 21  1  1  1
  7 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 14 24  1  1
  8 25  1  0
 15 26  2  0
 16 27  1  0
 17 28  1  1
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  END
> <Source_Id>
D01596

> <Synonyms>
Oxytetracycline hydrochloride (JP15/USP)
 OTC
 Terramycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxytetracycline hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]1[C@H]2[C@H](O)[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
31535

> <Molecular_Formula>
C22H25ClN2O9

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.12486071

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  6 13  1  0
 12 13  2  0
 12 14  1  0
  4 15  2  0
  7 16  1  0
 14 16  2  0
  5 17  2  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
 15 20  1  0
 18 20  2  0
  1 21  1  0
  8 21  1  0
  9 21  1  0
 10 22  1  0
 11 22  1  0
 18 22  1  0
 16 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01597

> <Synonyms>
Clotiapine (JAN/INN)
 Clothiapine (USAN)
 Entumin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clotiapine (JAN/INN)

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Sc4ccc(Cl)cc24

> <MMDid>
31536

> <Molecular_Formula>
C18H18ClN3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.09099571

$$$$

  SciTegic01210910592D

 22 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
M  CHG  3   7  -1   9  -1  19   2
M  END
> <Source_Id>
D01598

> <Synonyms>
Calcium L-aspartate hydrate (JAN)
 Calcium L-aspartate
 Aspara-CA (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium L-aspartate hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Ca+2].N[C@H](CC(=O)O)C(=O)O.N[C@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
31537

> <Molecular_Formula>
C8H18CaN2O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.0536542

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  1 11  1  0
  5 11  2  0
  6 11  1  0
  3 12  1  0
  9 12  1  0
  4 13  1  0
 10 13  1  0
 12 13  1  0
  7 14  2  0
  8 14  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 10 18  1  0
 16 18  1  0
 15 19  1  0
 14 22  1  0
 17 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D01599

> <Synonyms>
Gliclazide (JAN/INN)
 Glimicron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gliclazide (JAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=NN2CC3CCCC3C2)O

> <MMDid>
31538

> <Molecular_Formula>
C15H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.130363

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 I   0  5
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 21 25  1  0
 22 25  1  0
M  CHG  2  23   1  26  -1
M  END
> <Source_Id>
D01600

> <Synonyms>
Diphenylpiperidinomethyldioxolan iodide (JAN)
 Anacolin
 Gastrophyllin-A (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenylpiperidinomethyldioxolan iodide (JAN)

> <Canonical_Smiles>
[I-].C[N+]1(CC2COC(O2)(c3ccccc3)c4ccccc4)CCCCC1

> <MMDid>
31539

> <Molecular_Formula>
C22H28INO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.116472

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
 10 13  1  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
  8 19  1  0
 14 19  1  0
 11 20  1  0
 15 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
D01601

> <Synonyms>
Acetylsulfamethoxazole (JAN)
 Gantanol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylsulfamethoxazole (JAN)

> <Canonical_Smiles>
CC(=Nc1ccc(cc1)S(=O)(=O)Nc2cc(C)on2)O

> <MMDid>
31540

> <Molecular_Formula>
C12H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.062678

$$$$

  SciTegic01210910592D

 28 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  4 11  1  0
  5 12  1  0
 10 13  1  0
 16  6  1  1
 14 16  1  0
 17  7  1  1
 18  8  1  1
 17 18  1  0
 19 10  1  1
 17 19  1  0
 20 14  1  1
 21 15  1  1
 20 21  1  0
  9 22  1  0
 23  1  1  1
 13 23  1  0
 18 23  1  0
 22 23  1  0
 24  2  1  1
 15 24  1  0
 16 24  1  0
 19 24  1  0
 11 25  1  0
 12 25  1  0
  3 26  1  0
 25 26  1  0
 22 27  1  1
 25 27  1  0
 20 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D01602

> <Synonyms>
Mepitiostane (JP15/INN)
 Thioderon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepitiostane (JP15/INN)

> <Canonical_Smiles>
COC1(CCCC1)O[C@@H]2CC[C@@H]3[C@H]4CC[C@@H]5C[C@H]6S[C@H]6C[C@]5(C)[C@@H]4CC[C@]23C

> <MMDid>
31541

> <Molecular_Formula>
C25H40O2S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.274901

$$$$

  SciTegic01210910592D

 33 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  1 11  1  0
 10 11  2  0
  2 12  1  0
 10 12  1  0
  8 13  1  0
 10 13  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 22  2  0
 20 22  1  0
 21 22  1  0
 14 24  1  0
 23 24  2  0
 15 25  1  0
 23 25  1  0
 21 26  1  0
 23 26  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D01603

> <Synonyms>
Bethanidine sulfate (JAN/USAN)
 Tenathan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bethanidine sulfate (JAN/USAN)

> <Canonical_Smiles>
C.C.CNC(=NC)NCc1ccccc1.CNC(=NC)NCc2ccccc2.OS(=O)(=O)O

> <MMDid>
31542

> <Molecular_Formula>
C22H40N6O4S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.283175

$$$$

  SciTegic01210910592D

 49 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
 11 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 18 19  1  0
  1 24  1  0
  2 25  1  0
 12 26  2  0
 13 26  1  0
 21 26  1  0
 14 27  1  0
 20 27  2  0
 15 28  2  0
 16 28  1  0
 17 29  2  0
 20 29  1  0
 24 30  2  0
 27 31  1  0
 30 31  1  0
 25 32  2  0
 31 32  1  0
 30 33  1  0
  3 34  1  0
  4 34  1  0
 22 34  1  0
 23 34  1  0
 24 35  1  0
 25 35  1  0
 18 36  1  0
 21 36  1  0
 28 36  1  0
 29 37  1  0
 33 38  2  0
 37 39  2  0
 37 40  2  0
 19 42  1  0
 33 42  1  0
 22 43  1  0
 23 44  1  0
 32 45  1  0
 41 45  2  0
 43 45  1  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source_Id>
D01604

> <Synonyms>
Efonidipine hydrochloride ethanolate (JAN)
 Efonidipine hydrochloride ethanol
 Efonidipine hydrochloride
 NZ 105 ethanolate
 Landel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efonidipine hydrochloride ethanolate (JAN)

> <Canonical_Smiles>
Cl.CCO.CC1=C(C(C(=C(C)N1)P2(=O)OCC(C)(C)CO2)c3cccc(c3)N(=O)=O)C(=O)OCCN(Cc4ccccc4)c5ccccc5

> <MMDid>
31543

> <Molecular_Formula>
C36H45ClN3O8P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.26328171

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  1  7  1  0
  5  7  2  0
  3  8  1  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  6 10  1  0
  8 10  2  0
  4 16  1  0
 10 16  1  0
 12 16  2  0
 13 16  2  0
  9 17  1  0
 11 17  1  0
 14 17  2  0
 15 17  2  0
M  END
> <Source_Id>
D01605

> <Synonyms>
Meticrane (JP15/INN)
 Arresten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meticrane (JP15/INN)

> <Canonical_Smiles>
Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N

> <MMDid>
31544

> <Molecular_Formula>
C10H13NO4S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.028601

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  8  1  0
  7  9  1  0
  4 11  1  0
 10 11  1  0
  5 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
  6 15  1  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 10 16  1  0
  1 17  1  0
 12 17  1  0
  2 18  1  0
 13 18  1  0
  3 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D01606

> <Synonyms>
Trimetazidine hydrochloride (JP15)
 Kyurinett (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetazidine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Cl.COc1ccc(CN2CCNCC2)c(OC)c1OC

> <MMDid>
31545

> <Molecular_Formula>
C14H24Cl2N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.11639842

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
  7 21  1  0
  9 21  1  0
 19 21  1  0
  8 22  1  0
 10 22  1  0
 20 22  1  0
 11 23  1  0
 12 23  1  0
 19 23  1  0
 13 24  1  0
 14 24  1  0
 20 24  1  0
 19 25  2  0
 20 26  2  0
 15 27  1  0
 16 27  1  0
 17 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D01607

> <Synonyms>
Dimorpholamine (JP15)
 Theraptique (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimorpholamine (JP15)

> <Canonical_Smiles>
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2

> <MMDid>
31546

> <Molecular_Formula>
C20H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.289306

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  1  0
  6  8  2  0
  1 11  1  0
 10 11  1  0
  5 12  2  0
  6 12  1  0
  9 12  1  0
  7 13  2  0
  8 13  1  0
  2 14  1  0
  9 14  1  0
 11 14  1  0
 13 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 14 17  1  0
M  END
> <Source_Id>
D01608

> <Synonyms>
Clobutinol Hydrochloride (JAN)
 Silomat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobutinol Hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1

> <MMDid>
31547

> <Molecular_Formula>
C14H23Cl2NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.11566942

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  2  0
  5 13  1  0
  6 14  1  0
 15 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 17 20  1  0
 18 20  1  0
 19 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D01609

> <Synonyms>
Cloperastine Hydrochloride (JP15)
 Hustazol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloperastine Hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3

> <MMDid>
31548

> <Molecular_Formula>
C20H25Cl2NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.13131942

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Zn  0  2
  1  2  1  0
  3  6  1  0
  4  6  2  0
  7  3  1  1
  1  8  1  0
  7  9  1  0
  2 10  1  0
  4 11  1  0
  5 11  2  0
  5 12  1  0
  6 12  1  0
  7 13  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
M  CHG  3  13  -1  16  -1  17   2
M  END
> <Source_Id>
D01611

> <Synonyms>
Polaprezinc (JAN/INN)
 Promac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Polaprezinc (JAN/INN)

> <Canonical_Smiles>
[Zn+2].NCCC(=O)[N-][C@@H](Cc1cnc[nH]1)C(=O)[O-]

> <MMDid>
31549

> <Molecular_Formula>
C9H12N4O3Zn

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.0200876

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
  3 17  2  0
 13 18  1  0
 14 18  1  0
 17 18  1  0
 12 19  2  0
 17 19  1  0
 15 26  1  0
 16 27  1  0
 20 28  1  0
 21 28  2  0
 22 28  2  0
 26 28  1  0
 23 29  1  0
 24 29  2  0
 25 29  2  0
 27 29  1  0
M  CHG  4  20  -1  23  -1  30   1  31   1
M  END
> <Source_Id>
D01612

> <Synonyms>
Sodium picosulfate (JP15)
 Sodium picosulfate hydrate
 Laxoberal (TN)
 Laxoberon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium picosulfate (JP15)

> <Canonical_Smiles>
O.[Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)[O-])cc2)c3ccccn3

> <MMDid>
31550

> <Molecular_Formula>
C18H15NNa2O9S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.998366

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  1  0
  2 10  1  0
  3 10  1  0
  6 11  2  0
  7 11  1  0
  6 12  1  0
  8 13  1  0
 10 13  1  0
  7 14  2  0
  9 15  1  0
 12 16  2  0
 14 16  1  0
 12 17  1  0
 11 18  1  0
 13 19  1  0
 17 19  2  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
  4 21  1  0
  5 21  1  0
  8 21  1  0
 15 22  2  0
 17 23  1  0
  9 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D01613

> <Synonyms>
Azasetron hydrochloride (JAN)
 Serotone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azasetron hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1C(=O)COc2c1cc(Cl)cc2C(=NC3CN4CCC3CC4)O

> <MMDid>
31551

> <Molecular_Formula>
C17H21Cl2N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.09599742

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 21 22  2  0
 27  2  1  1
 23 27  1  0
 19 28  1  0
 24 28  2  0
 21 29  1  0
 24 29  1  0
 30 20  1  1
 31 23  1  1
 30 31  1  0
 25 32  1  0
 26 33  1  0
 18 34  1  0
 35  3  1  1
 22 35  1  0
 28 35  1  0
 36  4  1  1
 25 36  1  0
 31 36  1  0
 30 37  1  0
 32 37  1  0
 35 37  1  0
 27 38  1  0
 33 38  1  0
 36 38  1  0
 37 39  1  1
 29 40  2  0
 32 41  1  1
 33 42  2  0
 34 43  2  0
 38 44  1  1
 26 45  1  0
 34 45  1  0
M  END
> <Source_Id>
D01615

> <Synonyms>
Dexamethasone palmitate (JAN)
 Dexamethasone 21-palmitate
 Limethason (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone palmitate (JAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
31552

> <Molecular_Formula>
C38H59FO6

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.4295682

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  2  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 17 20  2  0
 13 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  2  21  -1  26   1
M  END
> <Source_Id>
D01616

> <Synonyms>
Sodium prasterone sulfate (JP15)
 Sodium prasterone sulfate dihydrate
 Mylis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium prasterone sulfate (JP15)

> <Canonical_Smiles>
O.O.[Na+].C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](CC[C@]34C)OS(=O)(=O)[O-])[C@H]1CCC2=O

> <MMDid>
31553

> <Molecular_Formula>
C19H31NaO7S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.168821

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  6 15  1  0
 14 15  2  0
  7 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 18 12  1  1
 17 18  1  0
 19  8  1  1
 18 19  1  0
 20 10  1  1
 19 20  1  0
 11 21  1  0
  4 22  1  0
  5 23  1  0
 24  3  1  1
 13 24  1  0
 20 24  1  0
 21 24  1  0
 22 25  2  0
 23 26  2  0
 16 27  1  0
 22 27  1  0
 21 28  1  1
 23 28  1  0
M  END
> <Source_Id>
D01617

> <Synonyms>
Estradiol dipropionate (JAN)
 Ovahormon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol dipropionate (JAN)

> <Canonical_Smiles>
CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(OC(=O)CC)ccc4[C@@H]3CC[C@]12C

> <MMDid>
31554

> <Molecular_Formula>
C24H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.23006

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  6 15  1  0
 12 15  2  0
  8 16  1  0
 12 16  1  0
 17  7  1  1
 18  9  1  1
 17 18  1  0
 13 19  1  0
 14 20  1  0
  5 21  1  0
 22 17  1  1
 19 22  1  0
 23  2  1  1
 10 23  1  0
 15 23  1  0
 22 23  1  0
 24  3  1  1
 13 24  1  0
 18 24  1  0
 11 25  1  0
 20 25  1  0
 24 25  1  0
 14 26  1  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 21 30  2  0
 21 31  1  0
 25 31  1  1
M  END
> <Source_Id>
D01619

> <Synonyms>
Hydrocortisone butyrate (JP15/USP)
 locoid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone butyrate (JP15/USP)

> <Canonical_Smiles>
CCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)CO

> <MMDid>
31555

> <Molecular_Formula>
C25H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.25119

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 12  1  0
  8 15  2  0
 13 16  2  0
 15 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  1  0
 14 18  2  0
 11 19  1  0
 14 19  1  0
 16 19  1  0
 12 20  1  0
 17 20  1  0
  2 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D01620

> <Synonyms>
Neticonazole hydrochloride (JAN)
 Atolant (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neticonazole hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCCCOc1ccccc1\C(=C/SC)\n2ccnc2

> <MMDid>
31556

> <Molecular_Formula>
C17H23ClN2OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.12196171

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  1
 12 23  1  1
 14 24  1  1
 16 25  1  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  CHG  2  25  -1  32   1
M  END
> <Source_Id>
D01622

> <Synonyms>
Riboflavin sodium phosphate (JP15)
 Infuvite (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Riboflavin sodium phosphate (JP15)

> <Canonical_Smiles>
[Na+].Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C)[O-]

> <MMDid>
31557

> <Molecular_Formula>
C17H20N4NaO9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.086563

$$$$

  SciTegic01210910592D

 23 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  2  0
  5  7  1  0
  4  8  1  0
  6  9  2  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 15 17  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
M  CHG  3  10  -1  20  -1  21   2
M  END
> <Source_Id>
D01623

> <Synonyms>
Ferrotrenine (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferrotrenine (JAN/INN)

> <Canonical_Smiles>
O.O.[Fe+2].C\C=N\C(C(C)O)C(=O)[O-].C\C=N\C(C(C)O)C(=O)[O-]

> <MMDid>
31558

> <Molecular_Formula>
C12H24FeN2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.0928828

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  6  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
  7 18  1  0
 11 18  1  0
 15 18  2  0
  8 19  2  0
 12 19  1  0
  9 20  2  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 10 22  2  0
 19 22  1  0
 13 23  1  0
 14 24  1  0
  1 25  1  0
  2 25  1  0
 16 25  1  0
 23 26  2  0
 23 27  1  0
 24 28  2  0
  3 29  1  0
 20 29  1  0
 17 30  1  0
 22 30  1  0
 21 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D01624

> <Synonyms>
Sarpogrelate hydrochloride (JAN)
 Anplag (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sarpogrelate hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1

> <MMDid>
31559

> <Molecular_Formula>
C24H32ClNO6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.19181671

$$$$

  SciTegic01210910592D

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  2  13  -1  14   1
M  END
> <Source_Id>
D01625

> <Synonyms>
Sodium glucuronate hydrate (JAN)
 Sodium glucuronate
 Guronsan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium glucuronate hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].O[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
31560

> <Molecular_Formula>
C6H11NaO8

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.035165

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 16 19  1  0
 17 19  1  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 18 21  1  0
 19 21  1  0
 24 25  2  0
 24 26  1  0
 27 29  1  0
 24 30  1  0
 27 30  2  0
 25 31  1  0
 27 31  1  0
 22 32  1  0
 25 32  1  0
 28 32  1  0
 23 33  1  0
 26 33  1  0
 28 33  1  0
 26 34  2  0
 28 35  2  0
M  END
> <Source_Id>
D01627

> <Synonyms>
Diphenylpyraline teoclate (JAN)
 Piprinhydrinate
 Plokon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenylpyraline teoclate (JAN)

> <Canonical_Smiles>
CN1CCC(CC1)OC(c2ccccc2)c3ccccc3.CN4C(=O)N(C)c5[nH]c(Cl)nc5C4=O

> <MMDid>
31561

> <Molecular_Formula>
C26H30ClN5O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.20371771

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  1 12  1  0
  6 13  1  0
  8 13  1  0
  9 14  2  0
  7 15  1  0
 12 15  2  0
 14 16  1  0
 13 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
  2 25  1  0
  3 25  1  0
  4 25  1  0
 23 25  1  0
 24 26  2  0
 10 27  2  0
 12 27  1  0
 14 28  1  0
 24 28  1  0
 17 29  1  1
 19 29  2  0
 16 30  2  0
 18 31  1  0
 20 31  1  0
 21 31  1  0
 19 32  1  0
 20 33  2  0
 22 34  2  0
 23 35  2  0
  5 36  1  0
 30 36  1  0
 11 37  1  0
 22 37  1  0
 11 38  1  0
 23 38  1  0
  8 39  1  0
 21 39  1  1
  9 40  1  0
 24 40  1  0
 10 41  1  0
 15 41  1  0
M  END
> <Source_Id>
D01628

> <Synonyms>
Cefditoren pivoxil (JP15)
 CDTR-PI
 Meiact (TN)
 Spectracef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefditoren pivoxil (JP15)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C/c3scnc3C)O)\C4=CSC(=N)N4

> <MMDid>
31562

> <Molecular_Formula>
C25H28N6O7S3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.118162

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  9  1  0
  6  9  1  0
  7 10  2  0
 10 11  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 18 20  1  0
 19 21  2  0
 10 22  1  0
 19 22  1  0
 12 23  1  1
 14 23  2  0
 11 24  2  0
 13 25  1  0
 15 25  1  0
 16 25  1  0
 14 26  1  0
 15 27  2  0
 17 28  2  0
 18 29  2  0
  5 30  1  0
 24 30  1  0
  8 31  1  0
 17 31  1  0
  8 32  1  0
 18 32  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D01629

> <Synonyms>
Cefetamet pivoxil hydrochloride (JAN)
 CEMT-PI
 Cefyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefetamet pivoxil hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C)O)\C3=CSC(=N)N3

> <MMDid>
31563

> <Molecular_Formula>
C20H26ClN5O7S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.09621971

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  2 11  1  0
  7 11  1  0
 12 13  2  0
 12 14  1  0
 10 16  2  0
 13 16  1  0
  3 17  1  0
 13 17  1  0
 15 17  1  0
  8 18  1  0
 10 18  1  0
 12 18  1  0
  9 19  1  0
 14 19  1  0
 15 19  1  0
 11 20  2  0
 14 21  2  0
 15 22  2  0
M  END
> <Source_Id>
D01630

> <Synonyms>
Propentofylline (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propentofylline (JAN/INN)

> <Canonical_Smiles>
CCCn1cnc2N(C)C(=O)N(CCCCC(=O)C)C(=O)c12

> <MMDid>
31564

> <Molecular_Formula>
C15H22N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.169191

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  1  0
  1 22  1  0
  2 22  1  0
 21 22  1  0
  9 23  2  0
 10 23  1  0
 17 23  1  0
 18 24  1  0
 20 24  2  0
 11 25  2  0
 24 25  1  0
 12 26  2  0
 25 26  1  0
 27 14  1  1
 28 17  1  1
 29 18  1  1
 30 19  1  1
 13 31  1  0
 19 32  1  0
 28 33  1  0
 27 34  1  0
 29 35  1  0
 30 36  1  0
 33 38  2  0
 15 39  1  0
 37 39  2  0
 20 40  1  0
 26 40  1  0
 29 41  1  0
 31 41  2  0
 27 42  1  0
 35 42  2  0
 28 43  1  0
 36 43  2  0
 30 44  1  0
 34 44  2  0
 31 45  1  0
 32 46  2  0
 32 47  1  0
 33 48  1  0
 34 49  1  0
 35 50  1  0
 36 51  1  0
 37 52  1  0
 21 53  1  0
 37 53  1  0
  3 54  1  0
 16 54  1  0
M  END
> <Source_Id>
D01631

> <Synonyms>
Pentagastrin (JAN/USAN/INN)
 Peptavlon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentagastrin (JAN/USAN/INN)

> <Canonical_Smiles>
CSCC[C@@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)CCN=C(O)OCC(C)C)C(=N[C@H](CC(=O)O)C(=N[C@H](Cc3ccccc3)C(=N)O)O)O

> <MMDid>
31565

> <Molecular_Formula>
C37H49N7O9S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.331249

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  9  1  0
 10 11  2  0
 16  3  1  1
 12 16  1  0
  8 17  1  0
 13 17  2  0
 10 18  1  0
 13 18  1  0
 19  9  1  1
 20 12  1  1
 19 20  1  0
 14 21  1  0
 15 22  1  0
  6 23  1  0
  7 24  1  0
 25  4  1  1
 11 25  1  0
 17 25  1  0
 26  5  1  1
 14 26  1  0
 20 26  1  0
 19 27  1  0
 21 27  1  0
 25 27  1  0
 16 28  1  0
 22 28  1  0
 26 28  1  0
 27 29  1  1
 18 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 24 34  2  0
 15 35  1  0
 23 35  1  0
 24 36  1  0
 28 36  1  1
M  END
> <Source_Id>
D01632

> <Synonyms>
Dexamethasone propionate (JAN)
 Dexamethasone dipropionate (USAN)
 Hifmeta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone propionate (JAN)

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
31566

> <Molecular_Formula>
C28H37FO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.2523332

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 25 24  1  1
 22 26  1  0
 21 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 26 32  2  0
 27 32  1  0
 26 33  1  0
 31 33  2  0
 23 34  1  0
 30 34  1  1
 31 34  1  0
 24 35  1  0
 27 36  2  0
 28 37  1  1
 29 38  1  1
 31 39  1  0
 25 40  1  0
 30 40  1  0
M  END
> <Source_Id>
D01633

> <Synonyms>
Enocitabine (JAN/INN)
 Sunrabin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enocitabine (JAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N=C1C=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C(=N1)O

> <MMDid>
31567

> <Molecular_Formula>
C31H55N3O6

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.409087

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  2  0
 11 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 15  2  0
 14 16  2  0
 15 16  1  0
 12 17  1  0
  8 19  1  0
  9 19  1  0
 14 19  1  0
 17 20  2  0
 17 21  1  0
 13 24  1  0
 16 24  1  0
 15 25  1  0
 18 25  1  0
 22 25  2  0
 23 25  2  0
M  END
> <Source_Id>
D01634
DB02925

> <Synonyms>
Piretanide (JAN/USAN/INN)
 Arelix (TN)
Piretanide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Piretanide (JAN/USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O

> <MMDid>
31568

> <Molecular_Formula>
C17H18N2O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.093644

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  9 10  1  0
  8 11  2  0
  9 11  1  0
  2 12  1  0
 10 12  1  0
  3 13  1  0
 11 13  1  0
M  END
> <Source_Id>
D01635

> <Synonyms>
Methoxyphenamine hydrochloride (JAN)
 Phenamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methoxyphenamine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCC(NC)c1ccccc1OC

> <MMDid>
31569

> <Molecular_Formula>
C11H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.10769171

$$$$

  SciTegic01210910592D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
  2 14  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 20 21  1  0
 25  3  1  1
 22 25  1  0
 26  4  1  1
 18 26  1  0
 27  5  1  1
 28  6  1  1
  7 29  1  0
  8 30  1  0
 31 20  1  1
 22 31  1  0
 19 32  1  0
 25 32  1  0
 23 33  1  0
 13 34  1  0
 14 35  1  0
 23 36  1  0
 24 37  1  0
 38 39  1  0
 27 40  1  0
 38 40  1  0
 31 41  1  0
 33 42  1  0
 41 42  1  0
 28 43  1  0
 39 44  1  0
 45  9  1  1
 24 45  1  0
 43 45  1  0
 10 46  1  0
 11 46  1  0
 38 46  1  1
 21 47  2  0
 29 48  2  0
 30 49  2  0
 34 50  2  0
 35 51  2  0
 36 52  2  0
 39 53  1  1
 12 54  1  0
 42 54  1  1
 26 55  1  0
 36 55  1  0
 28 56  1  0
 37 56  1  0
 27 57  1  0
 44 57  1  0
 29 58  1  0
 32 58  1  1
 33 59  1  1
 34 59  1  0
 35 60  1  0
 43 60  1  1
 37 61  1  1
 40 61  1  1
 41 62  1  1
 44 62  1  1
 30 63  1  0
 45 63  1  0
M  END
> <Source_Id>
D01636

> <Synonyms>
Midecamycin acetate (JP15)
 Miocamycin
 Miocamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midecamycin acetate (JP15)

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC(=O)O[C@@H](C)C\C=C\C=C\[C@@H](OC(=O)C)[C@@H](C)C[C@@H](CC=O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC(=O)C)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H]([C@@H]2O)N(C)C)[C@@H]1OC

> <MMDid>
31570

> <Molecular_Formula>
C45H71NO17

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
897.472204

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  9  1  0
 10 11  2  0
 16  3  1  1
 12 16  1  0
  8 17  1  0
 13 17  2  0
 10 18  1  0
 13 18  1  0
 19  9  1  1
 20 12  1  1
 19 20  1  0
 14 21  1  0
 15 22  1  0
  6 23  1  0
  7 24  1  0
 25  4  1  1
 11 25  1  0
 17 25  1  0
 26  5  1  1
 14 26  1  0
 20 26  1  0
 19 27  1  0
 21 27  1  0
 25 27  1  0
 16 28  1  0
 22 28  1  0
 26 28  1  0
 27 29  1  1
 18 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 24 34  2  0
 15 35  1  0
 23 35  1  0
 24 36  1  0
 28 36  1  1
M  END
> <Source_Id>
D01637

> <Synonyms>
Betamethasone dipropionate (JP15/USP)
 Diprolene (TN)
 Rinderon-DP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone dipropionate (JP15/USP)

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
31571

> <Molecular_Formula>
C28H37FO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.2523332

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  4 10  2  0
  6 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
  5 14  2  0
 10 14  1  0
  9 15  1  0
 12 16  1  0
  9 17  1  0
 11 18  1  0
 13 19  1  0
 15 19  2  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 16 21  2  0
M  END
> <Source_Id>
D01638

> <Synonyms>
Afloqualone (JP15/INN)
 Airomate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Afloqualone (JP15/INN)

> <Canonical_Smiles>
Cc1ccccc1N2C(=Nc3ccc(N)cc3C2=O)CF

> <MMDid>
31572

> <Molecular_Formula>
C16H14FN3O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.1120902

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 13  2  1  1
 11 13  1  0
 11 14  1  0
 12 14  1  0
  5 15  1  0
 12 15  1  0
  6 16  1  0
 14 16  2  0
 17  7  1  1
 16 17  1  0
 18  8  1  1
 19 13  1  1
 17 19  1  0
 18 19  1  0
 20  3  1  1
  9 20  1  0
 18 20  1  0
  4 21  1  0
 10 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D01639

> <Synonyms>
Tibolone (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tibolone (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC2=C(CCC(=O)C2)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)[C@@H]13

> <MMDid>
31573

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  1 12  1  0
  6 12  2  0
  7 12  1  0
  2 13  1  0
  8 14  2  0
  9 14  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
  3 18  1  0
  4 18  1  0
 15 18  1  0
  5 19  1  0
 11 19  1  0
 17 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 13 23  1  0
 17 23  1  0
 24 26  1  0
 25 27  1  0
 24 28  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
M  END
> <Source_Id>
D01640

> <Synonyms>
Tocamphyl (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocamphyl (JAN/USAN/INN)

> <Canonical_Smiles>
CC(OC(=O)C1(C)CCC(C(=O)O)C1(C)C)c2ccc(C)cc2.OCCNCCO

> <MMDid>
31574

> <Molecular_Formula>
C23H37NO6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.262089

$$$$

  SciTegic01210910592D

 13  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Bi  0  1
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
M  CHG  6   1   3   2   1   4  -1   5  -1   7  -1  11  -1
M  END
> <Source_Id>
D01642

> <Synonyms>
Bismuth subnitrate (JP15/USP)
 Mammol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bismuth subnitrate (JP15/USP)

> <Canonical_Smiles>
[Bi+3].O[NH+]([O-])[O-].[O-]N(=O)=O.[O-]N(=O)=O

> <MMDid>
31575

> <Molecular_Formula>
BiH2N3O9

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.95949

$$$$

  SciTegic01210910592D

 31 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
 12 13  2  0
 12 15  1  0
 14 15  2  0
 13 16  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  CHG  7   9  -1  11  -1  20  -1  22  -1  23   3  24   2  25  -1
M  END
> <Source_Id>
D01643

> <Synonyms>
Aluminoparaaminosalicylate calcium hydrate (JAN)
 Aluminoparaaminosalicylate calcium pentahydrate
 Aluminoparaaminosalicylate calcium
 Alumino nippas calcium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminoparaaminosalicylate calcium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.O.[OH-].[Al+3].[Ca+2].Nc1ccc(C(=O)[O-])c([O-])c1.Nc2ccc(C(=O)[O-])c([O-])c2

> <MMDid>
31576

> <Molecular_Formula>
C14H23AlCaN2O13

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.06414764

$$$$

  SciTegic01210910592D

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  4   8  -1  10  -1  12  -1  14   3
M  END
> <Source_Id>
D01644

> <Synonyms>
Ferric ammonium citrate (JAN/USP)
 Ferriseltz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferric ammonium citrate (JAN/USP)

> <Canonical_Smiles>
N.[Fe+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
31577

> <Molecular_Formula>
C6H8FeNO7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.9696938

$$$$

  SciTegic01210910592D

 31 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 12 17  2  0
  2 18  1  0
 13 18  2  0
  3 19  1  0
  4 19  1  0
  9 19  1  0
  5 20  1  0
  7 20  1  0
 10 20  1  0
  6 21  1  0
  8 21  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
M  CHG  4  22  -1  23  -1  25  -1  30   3
M  END
> <Source_Id>
D01645

> <Synonyms>
Gadodiamide hydrate (JAN)
 Omniscan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gadodiamide hydrate (JAN)

> <Canonical_Smiles>
O.[Gd+3].CN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
31578

> <Molecular_Formula>
C16H28GdN5O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.112806

$$$$

  SciTegic01210910592D

 36 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
  5  7  1  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
  3 21  1  0
 16 21  2  0
  4 22  1  0
 17 22  2  0
  5 23  1  0
  6 23  1  0
 13 23  1  0
  7 24  1  0
 11 24  1  0
 14 24  1  0
  8 25  1  0
 12 25  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
 20 32  2  0
 20 33  1  0
  1 34  1  0
  9 34  1  0
  2 35  1  0
 10 35  1  0
M  CHG  4  26  -1  27  -1  29  -1  36   3
M  END
> <Source_Id>
D01646

> <Synonyms>
Gadoversetamide (JAN/USP/INN)
 Optimark (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gadoversetamide (JAN/USP/INN)

> <Canonical_Smiles>
[Gd+3].COCCN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NCCOC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
31579

> <Molecular_Formula>
C20H34GdN5O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.154671

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  2 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D01647

> <Synonyms>
Ethyl parahydroxybenzoate (JP15)
 Ethylparaben (NF)
 Ethyl parahydroxybenzoate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl parahydroxybenzoate (JP15)

> <Canonical_Smiles>
CCOC(=O)c1ccc(O)cc1

> <MMDid>
31580

> <Molecular_Formula>
C9H10O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.062995

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 17 12  1  1
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  CHG  2  19   1  23  -1
M  END
> <Source_Id>
D01648

> <Synonyms>
Hyoscyamine methylbromide (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hyoscyamine methylbromide (JAN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3

> <MMDid>
31581

> <Molecular_Formula>
C18H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.1096066

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  4 11  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  1
 14 19  2  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 15 22  2  0
 17 23  2  0
 17 24  1  0
 10 25  1  0
 11 25  1  0
 16 26  1  1
 18 26  1  0
M  CHG  2  21  -1  27   1
M  END
> <Source_Id>
D01649

> <Synonyms>
Propicillin potassium (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propicillin potassium (JAN)

> <Canonical_Smiles>
[K+].CCC(Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
31582

> <Molecular_Formula>
C18H21KN2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.0808259

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  4 15  1  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 18  1  0
 17 19  2  0
  5 20  1  0
  6 20  1  0
 13 20  1  0
 16 21  1  0
 19 21  1  0
 22 24  1  0
 23 25  1  0
 22 27  1  0
 23 27  1  0
 26 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
 26 32  2  0
 26 33  1  0
 27 34  1  0
M  END
> <Source_Id>
D01650

> <Synonyms>
Proxazole citrate (JAN/USAN)
 Toness (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proxazole citrate (JAN/USAN)

> <Canonical_Smiles>
CCC(c1ccccc1)c2noc(CCN(CC)CC)n2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31583

> <Molecular_Formula>
C23H33N3O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.226767

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
  3 13  1  0
  6 14  1  1
  4 15  1  0
  8 15  1  1
  7 16  1  1
  9 16  1  0
M  END
> <Source_Id>
D01651

> <Synonyms>
Ancitabine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ancitabine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.OC[C@@H]1O[C@H]2[C@H](OC3=NC(=N)C=CN23)[C@H]1O

> <MMDid>
31584

> <Molecular_Formula>
C9H12ClN3O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.05163471

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 14  1  0
  6 15  1  0
 12 15  2  0
  4 16  2  0
 12 17  1  0
  5 18  2  0
 16 18  1  0
 13 19  1  0
  7 20  1  0
 16 21  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 13 24  1  0
 21 24  2  0
 14 25  2  0
 19 26  2  0
 25 26  1  0
  8 27  1  0
  9 27  1  0
 20 27  1  0
 14 28  1  0
 19 28  1  0
 22 28  1  0
 20 29  2  0
 10 30  1  0
 11 30  1  0
 15 31  1  0
 22 31  1  0
M  END
> <Source_Id>
D01652

> <Synonyms>
Apafant (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apafant (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1nnc2CN=C(C3C=C(CCC(=O)N4CCOCC4)SC3n12)c5ccccc5Cl

> <MMDid>
31585

> <Molecular_Formula>
C22H24ClN5O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.13392371

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  6  1  0
  2  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  6 11  1  0
  3 12  1  0
 10 13  2  0
 12 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
> <Source_Id>
D01653

> <Synonyms>
Benserazide hydrochloride (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benserazide hydrochloride (JP15)

> <Canonical_Smiles>
Cl.NC(CO)C(=NNCc1ccc(O)c(O)c1O)O

> <MMDid>
31586

> <Molecular_Formula>
C10H16ClN3O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.07784971

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  2 12  1  0
  3 13  1  0
 10 14  1  0
 11 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 11 18  1  0
  4 19  2  0
  5 20  1  0
 16 21  1  0
 19 21  1  0
 17 22  1  0
 12 23  2  0
 19 23  1  0
 13 24  1  0
 14 24  1  0
 15 24  1  0
 20 25  2  0
 20 26  1  0
 18 27  1  0
 21 27  1  1
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
 33 37  1  0
 34 37  1  0
 35 37  2  0
 36 37  2  0
M  END
> <Source_Id>
D01654

> <Synonyms>
Bepotastine besilate (JAN)
 Talion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bepotastine besilate (JAN)

> <Canonical_Smiles>
OC(=O)CCCN1CCC(CC1)O[C@@H](c2ccc(Cl)cc2)c3ccccn3.OS(=O)(=O)c4ccccc4

> <MMDid>
31587

> <Molecular_Formula>
C27H31ClN2O6S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.15913671

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  7  8  1  0
 14 15  2  0
 14 16  1  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
 17 19  1  0
  4 20  1  0
  5 20  1  0
  6 20  1  0
 18 20  1  0
 15 21  1  0
  9 22  2  0
 15 22  1  0
  9 23  1  0
 16 23  2  0
 10 24  2  0
 14 24  1  0
  7 25  1  0
 10 25  1  0
 16 25  1  0
 17 26  2  0
 18 27  2  0
  8 29  1  0
 13 29  1  0
 11 30  1  0
 17 30  1  0
 12 31  1  0
 18 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 28 34  2  0
 32 34  1  0
 33 34  1  0
M  END
> <Source_Id>
D01655
DB00718

> <Synonyms>
Adefovir pivoxil (JAN)
 Adefovir dipivoxil (USAN)
 Hepsera (TN)
Adefovir Dipivoxil

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Adefovir pivoxil (JAN)

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C

> <MMDid>
31588

> <Molecular_Formula>
C20H32N5O8P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.198852

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  6  2  0
  4  8  1  0
  4  9  1  0
  7 10  1  0
  5 13  1  0
 11 13  2  0
  6 14  1  0
  7 15  1  0
 14 15  1  0
 11 16  1  0
 14 16  2  0
 15 17  2  0
 18 17  1  1
 20  3  1  1
  8 20  1  0
 12 20  1  0
 18 20  1  0
 12 21  1  0
 19 21  1  0
 13 22  1  0
  9 23  1  0
 10 23  1  0
 18 23  1  0
 16 24  1  0
 17 24  1  0
 21 24  1  0
 19 25  2  0
 21 26  1  1
  2 27  1  0
 19 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
M  END
> <Source_Id>
D01656

> <Synonyms>
Brovincamine fumarate (JAN)
 Sabromin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brovincamine fumarate (JAN)

> <Canonical_Smiles>
CC[C@@]12CCCN3CCc4c([C@@H]13)n(c5cc(Br)ccc45)[C@](O)(C2)C(=O)OC.OC(=O)\C=C\C(=O)O

> <MMDid>
31589

> <Molecular_Formula>
C25H29BrN2O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.1158156

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6  9  1  0
  8  9  2  0
  4 10  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
  7 13  1  0
 11 13  2  0
 10 14  1  0
 11 14  1  0
 15 16  1  0
  9 17  1  0
 12 18  1  0
 14 19  2  0
 15 19  1  0
  1 20  1  0
 13 20  1  0
 16 20  1  0
 15 21  1  0
 16 22  2  0
M  END
> <Source_Id>
D01657

> <Synonyms>
Lormetazepam (JAN/USAN/INN)
 Loramet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lormetazepam (JAN/USAN/INN)

> <Canonical_Smiles>
CN1C(=O)C(O)N=C(c2ccccc2Cl)c3cc(Cl)ccc13

> <MMDid>
31590

> <Molecular_Formula>
C16H12Cl2N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.02758342

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  5  7  1  0
  4 10  1  0
  6 11  1  0
  8 12  2  0
  9 13  2  0
  7 14  2  0
  8 14  1  0
  7 15  1  0
  9 15  1  0
  8 16  1  0
  9 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
D01658

> <Synonyms>
Irsogladine maleate (JAN)
 Gaslon N (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Irsogladine maleate (JAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.Clc1ccc(Cl)c(c1)C2=NC(=N)NC(=N)N2

> <MMDid>
31591

> <Molecular_Formula>
C13H11Cl2N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.01881042

$$$$

  SciTegic01210910592D

 48 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
 10 11  1  0
 12 18  2  0
 13 18  1  0
 19 14  1  1
 17 19  1  0
  8 20  1  0
 15 20  2  0
  9 21  1  0
 10 22  1  0
 21 22  1  0
 23 16  1  1
 19 23  1  0
 15 24  1  0
 21 24  2  0
 25 16  1  1
 12 26  1  0
 13 27  2  0
 14 28  1  0
 23 29  1  0
 22 30  2  0
 25 30  1  0
 26 31  2  0
 27 31  1  0
 28 32  1  0
 29 32  1  0
 18 33  1  0
 29 34  1  1
 24 36  1  0
 30 36  1  0
 11 37  1  0
 17 37  1  0
 25 37  1  0
 33 38  2  0
 34 39  2  0
 35 40  2  0
  2 41  1  0
 20 41  1  0
  3 42  1  0
 26 42  1  0
  4 43  1  0
 27 43  1  0
  5 44  1  0
 32 44  1  1
  6 45  1  0
 34 45  1  0
  7 46  1  0
 35 46  1  0
 28 47  1  1
 33 47  1  0
 31 48  1  0
 35 48  1  0
M  END
> <Source_Id>
D01659

> <Synonyms>
Syrosingopine (JAN/INN)
 Siringina (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Syrosingopine (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@H]2C[C@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@@H]4C[C@H]3[C@H]([C@@H]2OC)C(=O)OC

> <MMDid>
31592

> <Molecular_Formula>
C35H42N2O11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.278863

$$$$

  SciTegic01210910592D

 72 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 15 16  1  0
 14 17  1  0
 18 15  1  1
 16 19  1  0
 18 20  1  0
 19 21  2  0
 17 22  2  0
 18 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 28 29  1  0
 27 30  1  0
 31 28  1  1
 29 32  1  0
 31 33  1  0
 32 34  2  0
 30 35  2  0
 31 35  1  0
 30 36  1  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 41 42  1  0
 40 43  1  0
 44 41  1  1
 42 45  1  0
 44 46  1  0
 45 47  2  0
 43 48  2  0
 44 48  1  0
 43 49  1  0
 45 50  1  0
 46 51  2  0
 46 52  1  0
 54 55  1  0
 53 56  1  0
 57 54  1  1
 55 58  1  0
 57 59  1  0
 58 60  2  0
 56 61  2  0
 57 61  1  0
 56 62  1  0
 58 63  1  0
 59 64  2  0
 59 65  1  0
M  CHG  8  10  -1  11  -1  13  -1  23  -1  24  -1  26  -1  36  -1  37  -1
M  CHG  4  39  -1  66   3  67   3  68   3
M  END
> <Source_Id>
D01660

> <Synonyms>
Aceglutamide aluminum (JP15/USAN)
 Glumal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aceglutamide aluminum (JP15/USAN)

> <Canonical_Smiles>
O.O.O.O.[Al+3].[Al+3].[Al+3].CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)[O-])C(=O)[O-])[O-].CC(=N[C@H](CCC(=N)[O-])C(=O)[O-])[O-].CC(=N[C@H](CCC(=N)[O-])C(=O)[O-])[O-]

> <MMDid>
31593

> <Molecular_Formula>
C35H59Al3N10O24

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
10

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
3

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1084.31499032

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 12 15  2  0
 14 15  1  0
 10 16  1  0
 13 16  1  0
 14 16  1  0
 12 17  1  0
 13 18  2  0
 14 19  2  0
M  END
> <Source_Id>
D01661

> <Synonyms>
Bucolome (JAN/INN)
 Paramidin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucolome (JAN/INN)

> <Canonical_Smiles>
CCCCC1C(=NC(=O)N(C2CCCCC2)C1=O)O

> <MMDid>
31594

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
  5 12  1  0
  4 13  1  0
 16  1  1  1
  6 16  1  0
  2 17  2  0
  7 18  1  0
  8 18  2  0
  9 19  2  0
 14 19  1  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 21 10  1  1
 16 21  1  0
 22 11  1  1
 18 22  1  0
 15 23  1  0
 17 23  1  0
 24  3  1  1
 12 24  1  0
 21 24  1  0
 22 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 27 33  1  0
 20 34  1  1
 23 35  1  1
 25 36  1  0
M  END
> <Source_Id>
D01662

> <Synonyms>
Falecalcitriol (JAN/INN)
 Hornel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Falecalcitriol (JAN/INN)

> <Canonical_Smiles>
C[C@@H](CCCC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
31595

> <Molecular_Formula>
C27H38F6O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.2725142

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  1  0
  6  7  2  0
  8 10  2  0
  9 11  1  0
 15  4  1  1
 14 15  1  0
 16  9  1  1
 12 16  1  0
 15 16  1  0
  6 17  1  0
 13 17  2  0
  8 18  1  0
 13 19  1  0
 18 19  2  0
  7 20  1  0
 19 20  1  0
 21 12  1  1
 18 22  1  0
 21 22  1  0
 10 24  1  0
 20 24  2  0
 11 25  1  0
 14 25  1  0
 21 25  1  0
 23 26  2  0
  3 27  1  0
 17 27  1  0
  5 28  1  0
 23 28  1  0
 22 29  1  1
 23 29  1  0
M  END
> <Source_Id>
D01663

> <Synonyms>
Quinine ethylcarbonate (JP15)
 Quinine ethylcarbonate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinine ethylcarbonate (JP15)

> <Canonical_Smiles>
CCOC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@H]2C=C)c3ccnc4ccc(OC)cc34

> <MMDid>
31596

> <Molecular_Formula>
C23H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.204908

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8  9  2  0
 10 11  1  0
  1 14  1  0
  2 15  2  0
  3 15  1  0
  4 16  1  0
 12 16  2  0
  5 17  2  0
  6 17  1  0
  7 18  1  0
 12 19  1  0
 18 19  2  0
 14 20  2  0
 18 20  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
  8 24  1  0
 13 24  2  0
  9 25  1  0
 13 25  1  0
 14 25  1  0
 10 26  1  0
 17 26  1  0
 11 27  1  0
 20 27  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
M  END
> <Source_Id>
D01664

> <Synonyms>
Omoconazole nitrate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Omoconazole nitrate (JAN/USAN)

> <Canonical_Smiles>
C\C(=C(\OCCOc1ccc(Cl)cc1)/c2ccc(Cl)cc2Cl)\n3ccnc3.ON(=O)=O

> <MMDid>
31597

> <Molecular_Formula>
C20H18Cl3N3O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.03120513

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  4 10  1  0
  9 10  1  0
  5 11  1  0
  6 11  1  1
  2 12  1  0
  3 13  1  0
  4 14  1  0
  7 15  1  1
  8 16  1  1
  9 17  1  1
 10 18  1  1
M  END
> <Source_Id>
D01665

> <Synonyms>
Voglibose (JP15/USAN/INN)
 Basen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Voglibose (JP15/USAN/INN)

> <Canonical_Smiles>
OCC(CO)N[C@@H]1C[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
31598

> <Molecular_Formula>
C10H21NO7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.131804

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  8  1  0
  7  8  2  0
  7  9  1  0
  7 11  1  0
 10 12  2  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  9 15  1  0
M  END
> <Source_Id>
D01666

> <Synonyms>
Bropirimine (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bropirimine (JAN/USAN/INN)

> <Canonical_Smiles>
OC1=NC(=N)NC(=C1Br)c2ccccc2

> <MMDid>
31599

> <Molecular_Formula>
C10H8BrN3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.9850746

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 18  2  1  1
  9 19  2  0
 10 19  1  0
 13 19  1  0
 11 20  2  0
 15 20  1  0
 12 21  2  0
 16 21  1  0
 20 21  1  0
 15 22  1  0
 16 22  1  0
 23 14  1  1
 17 24  1  0
 18 25  1  0
 23 26  1  0
 18 27  1  0
 23 27  1  0
 17 28  1  0
 22 28  1  0
 25 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 26 32  2  0
  3 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D01667

> <Synonyms>
Delapril hydrochloride (JAN/USAN)
 Adecut (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delapril hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N(CC(=O)O)C2Cc3ccccc3C2

> <MMDid>
31600

> <Molecular_Formula>
C26H33ClN2O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.20780071

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 14 10  1  1
 12 15  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  1
 18 23  1  1
  1 24  1  0
  2 24  1  0
 17 24  1  0
  3 25  1  0
  4 25  1  0
 18 25  1  0
 15 26  1  1
 16 27  1  1
 19 27  2  0
 13 28  1  0
 14 28  1  0
 18 28  1  0
 17 29  1  0
 20 29  1  0
 21 29  1  0
 13 30  2  0
 19 31  1  0
 20 32  2  0
 22 33  2  0
 23 34  2  0
 11 37  1  0
 22 37  1  0
 11 38  1  0
 23 38  1  0
 21 39  1  1
 24 39  1  0
 14 40  1  0
 25 40  1  0
 35 40  2  0
 36 40  2  0
 42 44  1  0
 43 45  2  0
 41 46  1  0
 42 46  2  0
 43 46  1  0
 44 47  2  0
 45 47  1  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D01668

> <Synonyms>
Sultamicillin tosilate (JP15)
 Sultamicillin tosylate dihydrate
 Unasyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sultamicillin tosilate (JP15)

> <Canonical_Smiles>
O.O.Cc1ccc(cc1)S(=O)(=O)O.CC2(C)S[C@H]3[C@@H](N=C(O)[C@@H](N)c4ccccc4)C(=O)N3[C@@H]2C(=O)OCOC(=O)[C@H]5N6[C@H](CC6=O)S(=O)(=O)C5(C)C

> <MMDid>
31601

> <Molecular_Formula>
C32H42N4O14S3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.185969

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  5  9  1  0
  8  9  2  0
  6 10  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  1  0
 12 14  1  0
 11 15  2  0
 11 16  1  0
 15 17  1  0
 16 18  2  0
 17 18  1  0
 12 19  2  0
 13 20  2  0
  7 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D01669

> <Synonyms>
Tazanolast (JAN/INN)
 Tazanol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazanolast (JAN/INN)

> <Canonical_Smiles>
CCCCOC(=O)C(=O)Nc1cccc(c1)c2nn[nH]n2

> <MMDid>
31602

> <Molecular_Formula>
C13H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.11749

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  9 12  1  0
  1 13  1  0
 10 13  2  0
 12 13  1  0
  2 14  1  0
  9 14  2  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
 10 16  1  0
 14 17  1  0
 11 18  1  0
 17 20  1  0
 17 21  2  0
 19 22  2  0
 19 23  1  0
 15 24  1  0
 19 24  1  0
 18 25  2  0
 16 26  1  0
 18 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
 32 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
D01670

> <Synonyms>
Nafamostat mesilate (JAN)
 Nafamostat mesylate (USAN)
 Ronastat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafamostat mesilate (JAN)

> <Canonical_Smiles>
CS(=O)(=O)O.CS(=O)(=O)O.NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(=N)N

> <MMDid>
31603

> <Molecular_Formula>
C21H25N5O8S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.114457

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  6 12  1  0
  2 14  1  0
 13 14  1  0
  3 15  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 14 17  1  0
 16 17  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
 17 19  2  0
M  END
> <Source_Id>
D01671

> <Synonyms>
Eperisone hydrochloride (JP15)
 Epenard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eperisone hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2

> <MMDid>
31604

> <Molecular_Formula>
C17H26ClNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.17029171

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
  6 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
 16 19  1  0
 14 20  2  0
 15 21  2  0
  2 22  1  0
 15 22  1  0
 13 23  1  0
 14 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D01672

> <Synonyms>
Gabexate mesilate (JP15)
 Gabexate mesylate
 Arodate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gabexate mesilate (JP15)

> <Canonical_Smiles>
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1.CS(=O)(=O)O

> <MMDid>
31605

> <Molecular_Formula>
C17H27N3O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.156973

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  9 12  1  0
 10 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 19 21  1  0
 20 22  2  0
 18 23  1  0
 19 25  2  0
 20 25  1  0
 21 26  2  0
 22 26  1  0
 24 27  1  0
 25 27  1  0
 23 28  1  0
 24 28  1  0
 26 29  1  0
 27 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D01673

> <Synonyms>
Bamethan sulfate (JP15/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamethan sulfate (JP15/USAN)

> <Canonical_Smiles>
CCCCNCC(O)c1ccc(O)cc1.CCCCNCC(O)c2ccc(O)cc2.OS(=O)(=O)O

> <MMDid>
31606

> <Molecular_Formula>
C24H40N2O8S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.250539

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  7 19  2  0
  8 19  1  0
 17 20  1  0
 18 20  1  0
  9 21  2  0
 19 21  1  0
 10 22  2  0
 12 23  2  0
 21 23  1  0
 11 24  2  0
 22 24  1  0
 13 25  1  0
 14 25  1  0
 17 25  1  0
 15 26  1  0
 16 26  1  0
 22 26  1  0
 20 27  1  0
  1 28  1  0
 24 28  1  0
 18 29  1  0
 23 29  1  0
M  END
> <Source_Id>
D01674

> <Synonyms>
Naftopidil (JAN/INN)
 Flivas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naftopidil (JAN/INN)

> <Canonical_Smiles>
COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2

> <MMDid>
31607

> <Molecular_Formula>
C24H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.209993

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  6 11  2  0
  7 11  1  0
 10 11  1  0
  4 12  2  0
  5 12  1  0
  8 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Source_Id>
D01675

> <Synonyms>
Felbinac (JAN/USAN/INN)
 Dolinac (TN)
 Felbinac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Felbinac (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1ccc(cc1)c2ccccc2

> <MMDid>
31608

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  8  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  2  0
  7 13  2  0
 12 13  1  0
  8 14  2  0
 12 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  2  0
 11 17  2  0
 10 18  1  0
 14 18  1  0
 11 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D01676

> <Synonyms>
Acetomenaphtone (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetomenaphtone (JAN)

> <Canonical_Smiles>
CC(=O)Oc1cc(C)c(OC(=O)C)c2ccccc12

> <MMDid>
31609

> <Molecular_Formula>
C15H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.08921

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  1 15  1  0
  6 16  1  1
  7 17  1  1
  4 18  1  0
 10 18  1  0
  9 19  1  0
M  END
> <Source_Id>
D01678

> <Synonyms>
Thioinosine (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thioinosine (JAN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(S)ncnc23

> <MMDid>
31610

> <Molecular_Formula>
C10H12N4O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.057927

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  0
    0.0000    0.0000    0.0000 O   0  0
M  END
> <Source_Id>
D01679

> <Synonyms>
Calcium oxide (JP15)
 Lime (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium oxide (JP15)

> <Canonical_Smiles>
O.[Ca]

> <MMDid>
31611

> <Molecular_Formula>
CaH2O

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
57.9731562

$$$$

  SciTegic01210910592D

 40 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7 11  1  0
  8 11  1  0
  6 12  2  0
  9 13  2  0
 12 13  1  0
 11 15  2  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
 20 23  1  0
 21 24  2  0
 22 25  2  0
 13 26  1  0
 21 26  1  0
 14 27  1  1
 16 27  2  0
 15 28  1  0
 17 28  1  0
 18 28  1  0
 16 29  1  0
 17 30  2  0
 19 31  2  0
 20 32  2  0
 22 33  1  0
  7 34  1  0
 22 34  1  0
 10 35  1  0
 19 35  1  0
 10 36  1  0
 20 36  1  0
  8 37  1  0
 18 37  1  1
  9 38  1  0
 21 38  1  0
M  END
> <Source_Id>
D01680

> <Synonyms>
Cefcapene pivoxil hydrochloride hydrate (JP15)
 CFPN-PI
 S 1108
 Flomox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefcapene pivoxil hydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.Cl.CC\C=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)COC(=N)O)O)\C3=CSC(=N)N3

> <MMDid>
31612

> <Molecular_Formula>
C23H32ClN5O9S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.13299971

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  9  7  1  1
  8 10  1  0
  7 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 17 18  2  0
  8 19  1  0
 17 19  1  0
 11 20  1  1
 13 20  2  0
 10 21  2  0
 12 22  1  0
 14 22  1  0
 15 22  1  0
 13 23  1  0
 14 24  2  0
 16 25  2  0
 16 26  1  0
  1 27  1  0
 21 27  1  0
  4 28  1  0
  9 28  1  0
  5 29  1  0
 15 29  1  1
  6 30  1  0
 17 30  1  0
M  CHG  2  23  -1  31   1
M  END
> <Source_Id>
D01681

> <Synonyms>
Cefovecin sodium (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefovecin sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3)[O-])\C4=CSC(=N)N4

> <MMDid>
31613

> <Molecular_Formula>
C17H18N5NaO6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.059622

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  2  4  2  0
  5  8  1  0
  6  8  1  0
  7  9  2  0
  3 10  2  0
  9 11  1  0
  8 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 10 18  1  0
 19 20  2  0
  9 21  1  0
 19 21  1  0
 12 22  1  1
 14 22  2  0
 11 23  2  0
 13 24  1  0
 15 24  1  0
 16 24  1  0
 14 25  1  0
 15 26  2  0
 17 27  2  0
 17 28  1  0
 18 29  2  0
  1 30  1  0
 23 30  1  0
  4 31  1  0
 10 31  1  0
  5 32  1  0
 16 32  1  1
  6 33  1  0
 18 33  1  0
  7 34  1  0
 19 34  1  0
M  CHG  2  25  -1  35   1
M  END
> <Source_Id>
D01682

> <Synonyms>
Ceftiofur sodium (JAN/USAN)
 Ceftiofur sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftiofur sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)[O-])\C4=CSC(=N)N4

> <MMDid>
31614

> <Molecular_Formula>
C19H16N5NaO7S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.010958

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  2  0
  1 11  2  0
  2 11  1  0
  5 11  1  0
  3 12  2  0
  4 12  1  0
  9 12  1  0
  6 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
  9 15  1  0
 10 15  1  0
 13 16  2  0
 13 17  1  0
M  END
> <Source_Id>
D01683

> <Synonyms>
Ozagrel hydrochloride hydrate (JAN)
 Ozagrel hydrochloride
 Ozagrel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ozagrel hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1

> <MMDid>
31615

> <Molecular_Formula>
C13H15ClN2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.07712071

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  2  0
  1 11  2  0
  2 11  1  0
  5 11  1  0
  3 12  2  0
  4 12  1  0
  9 12  1  0
  6 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
  9 15  1  0
 10 15  1  0
 13 16  2  0
 13 17  1  0
M  CHG  2  17  -1  18   1
M  END
> <Source_Id>
D01684

> <Synonyms>
Ozagrel sodium (JAN)
 Ozapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ozagrel sodium (JAN)

> <Canonical_Smiles>
[Na+].[O-]C(=O)\C=C\c1ccc(Cn2ccnc2)cc1

> <MMDid>
31616

> <Molecular_Formula>
C13H11N2NaO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.071823

$$$$

  SciTegic01210910592D

106110  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7 11  2  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 17 22  2  0
 18 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
  7 27  1  0
  9 28  1  0
  8 29  1  0
 10 30  1  0
  1 39  1  0
  2 39  1  0
 31 39  1  0
  3 40  1  0
  4 41  1  0
 18 42  2  0
 19 42  1  0
 33 42  1  0
 20 43  2  0
 21 43  1  0
 34 43  1  0
 17 44  1  0
 32 44  2  0
 35 44  1  0
 11 45  1  0
 36 45  1  0
 37 45  2  0
 12 46  2  0
 22 46  1  0
 13 47  2  0
 32 47  1  0
 46 47  1  0
 23 48  2  0
 24 48  1  0
 25 49  2  0
 26 49  1  0
 50 14  1  1
 51 15  1  1
 52 31  1  1
 53 35  1  1
 54 34  1  1
 55 33  1  1
 56 36  1  1
 57 38  1  1
 16 58  1  0
 40 59  1  0
 50 60  1  0
 52 61  1  0
 53 62  1  0
 54 63  1  0
 55 64  1  0
 56 65  1  0
 57 66  1  0
 58 67  1  1
 51 68  1  0
 48 71  1  0
 59 72  2  0
 69 73  2  0
 69 74  1  0
 70 75  2  0
 27 76  2  0
 37 76  1  0
 28 77  1  0
 69 77  1  0
 29 78  1  0
 70 78  1  0
 40 79  1  0
 67 79  2  0
 41 80  2  0
 53 80  1  0
 50 81  1  0
 63 81  2  0
 51 82  1  0
 61 82  2  0
 52 83  1  0
 60 83  2  0
 55 84  1  0
 62 84  2  0
 56 85  1  0
 64 85  2  0
 54 86  1  0
 66 86  2  0
 57 87  1  0
 65 87  2  0
 30 88  1  0
 58 88  1  0
 68 88  1  0
 38 89  1  0
 41 90  1  0
 49 91  1  0
 59 92  1  0
 60 93  1  0
 61 94  1  0
 62 95  1  0
 63 96  1  0
 64 97  1  0
 65 98  1  0
 66 99  1  0
 67100  1  0
 68101  2  0
 70102  1  0
103104  1  0
104105  2  0
104106  1  0
M  END
> <Source_Id>
D01685

> <Synonyms>
Cetrorelix acetate (JAN/USAN)
 Cetrotide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetrorelix acetate (JAN/USAN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CCCNC(=N)O)N=C(O)[C@@H](Cc1ccc(O)cc1)N=C(O)[C@@H](CO)N=C(O)[C@H](Cc2cccnc2)N=C(O)[C@H](Cc3ccc(Cl)cc3)N=C(O)[C@H](Cc4ccc5ccccc5c4)N=C(C)O)C(=N[C@H](CCCNC(=N)N)C(=O)N6CCC[C@@H]6
C(=NC(C)C(=N)O)O)O.CC(=O)O

> <MMDid>
31617

> <Molecular_Formula>
C72H96ClN17O16

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
17

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1489.69095071

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1 10  1  0
  6 11  1  0
  7 11  1  0
  8 12  2  0
 12 13  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  2 22  1  0
  3 22  1  0
  4 22  1  0
 20 22  1  0
 21 23  2  0
 12 24  1  0
 21 24  1  0
 14 25  1  1
 16 25  2  0
 10 26  1  0
 10 27  2  0
 13 28  2  0
 26 29  2  0
  6 30  1  0
 27 30  1  0
 29 30  1  0
 15 31  1  0
 17 31  1  0
 18 31  1  0
 16 32  1  0
 17 33  2  0
 19 34  2  0
 20 35  2  0
  5 36  1  0
 28 36  1  0
  9 37  1  0
 19 37  1  0
  9 38  1  0
 20 38  1  0
  7 39  1  0
 18 39  1  1
  8 40  1  0
 21 40  1  0
M  END
> <Source_Id>
D01686

> <Synonyms>
Cefteram pivoxil (JP15)
 CFTM-PI
 T 2588
 Tomiron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefteram pivoxil (JP15)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)Cn3nnc(C)n3)O)\C4=CSC(=N)N4

> <MMDid>
31618

> <Molecular_Formula>
C22H27N9O7S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
9

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.147488

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  6  1  0
  4  6  1  0
  5  7  2  0
  2  8  2  0
  7  9  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  2 18  1  0
  7 19  1  0
 16 19  1  0
 10 20  1  1
 12 20  2  0
  9 21  2  0
 18 22  2  0
 11 23  1  0
 13 23  1  0
 14 23  1  0
 12 24  1  0
 13 25  2  0
 15 26  2  0
 15 27  1  0
  1 28  1  0
 21 28  1  0
  3 29  1  0
  8 29  1  0
  4 30  1  0
 14 30  1  1
  5 31  1  0
 16 31  1  0
  8 32  1  0
 22 32  1  0
M  CHG  2  24  -1  33   1
M  END
> <Source_Id>
D01687

> <Synonyms>
Cefuzonam sodium (JAN)
 CZON

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefuzonam sodium (JAN)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)[O-])\C4=CSC(=N)N4

> <MMDid>
31619

> <Molecular_Formula>
C16H14N7NaO5S4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.983697

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1 10  1  0
  7 10  2  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 12 14  1  0
  9 16  1  0
 14 16  1  0
 15 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 15 20  2  0
 12 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D01688

> <Synonyms>
Epalrestat (JAN/INN)
 Kinedak (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epalrestat (JAN/INN)

> <Canonical_Smiles>
C\C(=C/c1ccccc1)\C=C\2/SC(=S)N(CC(=O)O)C2=O

> <MMDid>
31620

> <Molecular_Formula>
C15H13NO3S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.033686

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  5 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  6  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 19 16  1  1
 18 19  1  0
 22  2  1  1
  9 22  1  0
 14 22  1  0
 19 22  1  0
 23  3  1  1
 12 23  1  0
 17 23  1  0
 10 24  1  0
 20 24  1  0
 23 24  1  0
 13 25  1  0
 15 26  2  0
 18 27  1  1
 20 28  2  0
 21 29  2  0
  4 30  1  0
 21 30  1  0
 13 31  1  0
 20 31  1  0
 21 32  1  0
 24 32  1  1
M  END
> <Source_Id>
D01689

> <Synonyms>
Loteprednol etabonate (JAN/USAN)
 Lotemax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loteprednol etabonate (JAN/USAN)

> <Canonical_Smiles>
CCOC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)OCCl

> <MMDid>
31621

> <Molecular_Formula>
C24H31ClO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.17583271

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  3  7  2  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
  4 15  1  0
 13 15  2  0
  3 16  1  0
 14 16  2  0
  5 17  2  0
 13 17  1  0
  6 18  2  0
 15 18  1  0
  7 19  1  0
 14 20  1  0
 19 20  2  0
  8 21  1  0
 16 22  1  0
 18 23  1  0
 21 23  1  0
  9 24  1  0
 10 24  1  0
 17 24  1  0
 11 25  1  0
 12 25  1  0
 22 25  1  0
 21 26  2  0
 22 27  2  0
  1 28  1  0
 19 28  1  0
  2 29  1  0
 20 29  1  0
M  END
> <Source_Id>
D01690

> <Synonyms>
Vesnarinone (JAN/USAN/INN)
 Arkin Z (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vesnarinone (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3

> <MMDid>
31622

> <Molecular_Formula>
C22H25N3O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.184507

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1 10  1  0
  2 10  1  0
  4 11  1  0
  6 11  1  0
  7 12  1  0
  8 12  1  0
  6 13  1  0
  9 13  1  0
  5 14  2  0
 11 15  2  0
 14 15  1  0
  7 16  1  0
 10 16  1  0
 12 18  1  0
 17 19  2  0
 17 20  2  0
  8 21  1  0
 14 21  1  0
  9 22  1  0
 15 22  1  0
 13 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01691

> <Synonyms>
Nipradilol (JAN/INN)
 Hypadil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nipradilol (JAN/INN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1cccc2CC(COc12)ON(=O)=O

> <MMDid>
31623

> <Molecular_Formula>
C15H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.147788

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  6 14  1  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 14 18  1  0
 17 20  2  0
  7 21  1  0
 18 21  2  0
 13 22  1  0
 19 22  2  0
 17 23  1  0
 19 23  1  0
  1 24  1  0
  8 24  1  0
 19 24  1  0
 18 25  1  0
  2 26  1  0
 15 26  1  0
  3 27  1  0
 16 27  1  0
  9 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D01692

> <Synonyms>
Alfuzosin hydrochloride (JAN/USAN)
 Uroxatral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfuzosin hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1cc2N=C(NC(=N)c2cc1OC)N(C)CCCN=C(O)C3CCCO3

> <MMDid>
31624

> <Molecular_Formula>
C19H28ClN5O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.18298271

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 13  1  1  1
  4 13  1  0
 14 10  1  1
 11 14  1  0
  8 15  1  0
 10 15  1  0
 16  5  1  1
 13 16  1  0
 17  6  1  1
 18 12  1  1
 11 19  1  0
 12 20  1  0
  7 21  1  0
 17 22  1  0
 18 22  1  0
 22 19  1  1
 23  2  1  1
  9 23  1  0
 14 23  1  0
 18 23  1  0
 24  3  1  1
 16 24  1  0
 17 24  1  0
 20 24  1  0
 15 25  2  0
 19 26  2  0
 20 27  2  0
 21 28  2  0
 21 29  1  0
M  END
> <Source_Id>
D01693
D06438

> <Synonyms>
Dehydrocholic acid (JP15/USP/INN)
 Decholin (TN)
Purified dehydrocholic acid (JP15)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Dehydrocholic acid (JP15/USP/INN)

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@@H]4CC3=O

> <MMDid>
31625

> <Molecular_Formula>
C24H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.240625

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  9 10  1  0
  2 11  1  0
  3 11  1  0
  8 11  1  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  8 13  1  0
  9 14  1  1
 10 15  1  0
  4 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D01694

> <Synonyms>
Pantothenyl ethylether (JAN)
 Pantothenyl ethyl ether

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pantothenyl ethylether (JAN)

> <Canonical_Smiles>
CCOCCCN=C(O)[C@@H](O)C(C)(C)CO

> <MMDid>
31626

> <Molecular_Formula>
C11H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.162709

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  2  0
 11 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  2 21  1  0
  3 21  1  0
 15 21  1  0
 13 22  1  1
 14 23  1  1
 16 23  2  0
 15 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  0
 17 26  2  0
 19 27  2  0
 20 28  2  0
  9 29  1  0
 19 29  1  0
 10 30  1  0
 20 30  1  0
 12 31  1  0
 20 31  1  0
 18 32  1  1
 21 32  1  0
M  END
> <Source_Id>
D01696

> <Synonyms>
Lenampicillin hydrochloride (JP15)
 Kbt 1585
 Valacillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lenampicillin hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC1=C(COC(=O)[C@H]2N3[C@@H](SC2(C)C)[C@@H](N=C(O)[C@@H](N)c4ccccc4)C3=O)OC(=O)O1

> <MMDid>
31627

> <Molecular_Formula>
C21H24ClN3O7S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.10235071

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1 10  2  0
 11 13  1  0
 12 14  1  0
  2 16  1  0
 11 17  1  0
 15 18  1  0
 12 19  1  0
 20 21  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 13 23  1  0
 21 23  1  1
 24  5  1  1
 10 24  1  0
 15 24  1  0
 25  6  1  1
 17 25  1  0
 21 25  1  0
 26  7  1  1
 22 26  1  0
 18 27  1  0
 25 27  1  0
 26 27  1  0
  8 28  1  0
  9 28  1  0
 14 28  1  0
 16 29  2  0
 17 30  1  1
 18 31  2  0
 19 32  2  0
 27 33  1  1
 16 34  1  0
 22 34  1  1
 19 35  1  0
 20 35  1  1
 24 36  1  0
 26 36  1  0
M  END
> <Source_Id>
D01697

> <Synonyms>
Colforsin daropate hydrochloride (JAN)
 Nkh 477
 Adehl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colforsin daropate hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(C)CCC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]13)C=C

> <MMDid>
31628

> <Molecular_Formula>
C27H44ClNO8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.27554671

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 16  1  0
 14 16  2  0
 15 16  1  0
  9 17  2  0
 14 17  1  0
  2 19  1  0
 18 19  2  0
 10 20  1  0
 18 20  1  0
 11 21  1  0
 12 21  1  0
 15 21  1  0
 18 22  1  0
 13 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01698

> <Synonyms>
Dalcotidine (JAN/INN)
 KU 1257

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dalcotidine (JAN/INN)

> <Canonical_Smiles>
CCN=C(O)NCCCOc1cccc(CN2CCCCC2)c1

> <MMDid>
31629

> <Molecular_Formula>
C18H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.225977

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 11 21  1  0
 13 21  1  0
 19 21  2  0
 15 22  1  0
 19 22  1  0
  7 23  2  0
  8 23  1  0
  9 24  2  0
 10 24  1  0
 14 25  1  0
 20 25  1  0
 12 26  1  0
 22 26  2  0
 23 28  1  0
 24 28  1  0
 25 28  1  1
 27 28  1  0
 27 29  2  0
 16 30  1  0
 17 30  1  0
 20 30  1  0
 27 31  1  0
 18 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D01699

> <Synonyms>
Darifenacin hydrobromide (JAN/USAN)
 Enablex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darifenacin hydrobromide (JAN/USAN)

> <Canonical_Smiles>
Br.OC(=N)C([C@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5

> <MMDid>
31630

> <Molecular_Formula>
C28H31BrN2O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.1568906

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  8  9  1  0
  7 10  2  0
  7 12  1  0
 11 12  2  0
  8 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
 10 15  1  0
 14 16  1  0
 15 16  2  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
  5 18  1  0
  6 18  1  0
 15 18  1  0
 16 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  2  19  -1  23   1
M  END
> <Source_Id>
D01700

> <Synonyms>
Dibunate sodium (JAN)
 Sodium dibunate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibunate sodium (JAN)

> <Canonical_Smiles>
[Na+].CC(C)(C)c1ccc2c(c(ccc2c1)C(C)(C)C)S(=O)(=O)[O-]

> <MMDid>
31631

> <Molecular_Formula>
C18H23NaO3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.126561

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 18 19  1  0
  1 20  1  0
 12 21  2  0
 13 21  1  0
 14 22  2  0
 15 22  1  0
 16 23  2  0
 17 23  1  0
 20 24  1  0
 21 24  1  0
 22 25  1  0
 23 25  1  0
  2 26  1  0
 18 26  1  0
 20 26  1  0
 24 27  1  0
 19 28  1  0
 25 28  1  0
M  END
> <Source_Id>
D01701

> <Synonyms>
Difeterol hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difeterol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(C(O)c1ccccc1)N(C)CCOC(c2ccccc2)c3ccccc3

> <MMDid>
31632

> <Molecular_Formula>
C25H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.19650671

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  9 10  1  0
  7 12  1  0
 11 12  2  0
  8 13  1  0
 11 14  1  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
  3 17  1  0
  4 17  1  0
 15 17  1  0
  5 18  1  0
  6 18  1  0
  9 18  1  0
 10 19  1  0
 12 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D01702

> <Synonyms>
Dimazole dihydrochloride (JAN)
 Asterol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimazole dihydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C

> <MMDid>
31633

> <Molecular_Formula>
C15H25Cl2N3OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.10953842

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  2  0
  1 18  1  0
  2 18  1  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 14 20  2  0
 12 21  1  0
 14 21  1  0
 22 11  1  1
 23 15  1  1
 22 23  1  0
 16 24  1  0
 17 25  1  0
 26 15  1  1
 27 22  1  1
 24 27  1  0
 18 28  1  0
 29 19  1  1
 30  3  1  1
 13 30  1  0
 20 30  1  0
 27 30  1  0
 31  4  1  1
 16 31  1  0
 23 31  1  0
 32 25  1  1
 26 32  1  0
 31 32  1  0
 21 33  2  0
 24 34  1  1
 25 35  2  0
 28 36  2  0
 17 37  1  0
 28 37  1  0
 26 38  1  0
 29 38  1  0
 29 39  1  0
 32 39  1  0
M  END
> <Source_Id>
D01703

> <Synonyms>
Ciclesonide (JAN/USAN/INN)
 Alvesco (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclesonide (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)C(=O)OCC(=O)[C@@]12O[C@H](O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]23C)C6CCCCC6

> <MMDid>
31634

> <Molecular_Formula>
C32H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.308705

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  8 14  1  0
  9 14  1  0
  6 15  1  0
 12 15  2  0
  4 16  1  0
  5 16  1  0
  7 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  1
 10 20  1  0
 11 20  1  0
 20 13  1  1
 15 20  1  0
 13 21  3  0
 19 22  2  0
 19 23  1  0
  1 24  1  0
 17 24  1  0
 16 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D01704

> <Synonyms>
Cilomilast (JAN/USAN/INN)
 Ariflo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilomilast (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N

> <MMDid>
31635

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 18  2  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 19 21  2  0
 11 22  1  0
 12 22  1  0
 14 22  1  0
 13 23  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D01705

> <Synonyms>
Clemizole hydrochloride (JAN)
 Allercur (TN)
 Reactrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clemizole hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <MMDid>
31636

> <Molecular_Formula>
C19H21Cl2N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.11125242

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  8  9  2  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  2 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 12 13  1  0
 11 14  2  0
 19 20  2  0
 19 21  1  0
 18 23  2  0
 20 23  1  0
 15 24  1  0
 18 24  1  0
 19 24  1  0
 16 25  1  0
 20 25  1  0
 22 25  1  0
 17 26  1  0
 21 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  2  0
 29 31  1  0
 30 32  1  0
 29 34  1  0
 30 34  1  0
 33 34  1  0
 31 35  2  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 34 41  1  0
M  END
> <Source_Id>
D01706

> <Synonyms>
Migrenin (JP15)
 Migrenin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Migrenin (JP15)

> <Canonical_Smiles>
CN1N(C(=O)C=C1C)c2ccccc2.CN3C(=O)N(C)c4ncn(C)c4C3=O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31637

> <Molecular_Formula>
C25H30N6O10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.202344

$$$$

  SciTegic01210910592D

 54 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
  1  3  1  0
  2  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
  3 16  1  0
  6 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 34  1  0
 28 35  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  1
 32 38  1  1
 33 39  1  1
 34 40  1  1
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 47  1  0
 41 48  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  1
 45 51  1  1
 46 52  1  1
 47 53  1  1
M  CHG  4  19  -1  21  -1  23  -1  54   3
M  END
> <Source_Id>
D01707

> <Synonyms>
Gadopentetate dimeglumine (JAN/USP)
 Magnevist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gadopentetate dimeglumine (JAN/USP)

> <Canonical_Smiles>
[Gd+3].CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
31638

> <Molecular_Formula>
C28H54GdN5O20

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.260321

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
 13  2  1  1
  8 13  1  0
  6 14  1  0
  9 14  1  0
 15  8  1  1
 16 10  1  1
 15 16  1  0
  9 17  2  0
 10 18  1  0
 17 18  1  0
 11 19  1  0
  5 20  1  0
 22  3  1  1
  7 22  1  0
 17 22  1  0
 23  4  1  1
 11 23  1  0
 15 23  1  0
 16 24  1  0
 19 24  1  0
 22 24  1  0
 13 25  1  0
 21 25  1  0
 23 25  1  0
 12 26  1  0
 18 27  1  1
 24 28  1  1
 14 29  2  0
 19 30  1  1
 20 31  2  0
 21 32  2  0
 20 33  1  0
 25 33  1  1
 12 34  1  0
 21 34  1  0
M  END
> <Source_Id>
D01708

> <Synonyms>
Fluticasone propionate (JAN/USAN)
 Cutivate (TN)
 Flonase (TN)
 Flovent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluticasone propionate (JAN/USAN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)SCF

> <MMDid>
31639

> <Molecular_Formula>
C25H31F3O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.1844306

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
 10 12  1  0
  3 13  1  0
  9 13  1  0
  4 14  1  0
 13 14  1  0
 10 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
M  CHG  2  18  -1  19   1
M  END
> <Source_Id>
D01709

> <Synonyms>
Loxoprofen sodium hydrate (JP15)
 Lorfenamin (TN)
 Loxonin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loxoprofen sodium hydrate (JP15)

> <Canonical_Smiles>
O.O.[Na+].CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1

> <MMDid>
31640

> <Molecular_Formula>
C15H21NaO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.12867

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 16 17  1  0
 22  2  1  1
 19 22  1  0
 23  3  1  1
 18 23  1  0
 24  4  1  1
 25  5  1  1
 26  6  1  1
 27  7  1  1
 18 28  1  0
 29 15  1  1
 20 30  1  0
 22 31  1  0
 24 31  1  0
 28 32  1  0
 25 33  1  0
 26 33  1  0
 24 34  1  0
 27 35  1  0
 25 36  1  0
 26 37  1  0
 32 38  1  0
 39  8  1  1
 19 39  1  0
 36 39  1  0
 40  9  1  1
 20 40  1  0
 35 40  1  0
 41 10  1  1
 29 41  1  0
 34 41  1  0
 31 42  2  0
 11 43  1  0
 12 43  1  0
 28 43  1  1
 32 44  1  1
 34 45  1  1
 35 46  1  1
 37 47  2  0
 39 48  1  0
 41 49  1  0
 13 50  1  0
 16 50  1  0
 14 51  1  0
 40 51  1  0
 17 52  1  0
 21 52  1  0
 21 53  1  0
 42 53  1  0
 23 54  1  0
 38 54  1  0
 27 55  1  0
 30 55  1  0
 29 56  1  0
 37 56  1  0
 30 57  1  1
 33 57  1  1
 36 58  1  1
 38 58  1  1
M  END
> <Source_Id>
D01710

> <Synonyms>
Roxithromycin (JP15/USAN/INN)
 RXM
 Rulide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roxithromycin (JP15/USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)\C(=N\OCOCCOC)\[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
31641

> <Molecular_Formula>
C41H76N2O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.524573

$$$$

  SciTegic01210910592D

  3  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
M  CHG  2   2  -1   3   1
M  END
> <Source_Id>
D01711

> <Synonyms>
Sodium hypochlorite (JAN/USP)
 Texant (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium hypochlorite (JAN/USP)

> <Canonical_Smiles>
[Na+].[O-]Cl

> <MMDid>
31642

> <Molecular_Formula>
ClNaO

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.95353771

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  CHG  2  17  -1  18   1
M  END
> <Source_Id>
D01712

> <Synonyms>
Theophylline sodium acetate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Theophylline sodium acetate (JAN)

> <Canonical_Smiles>
[Na+].CN1C(=O)N(C)c2[nH]cnc2C1=O.CC(=O)[O-]

> <MMDid>
31643

> <Molecular_Formula>
C9H11N4NaO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.067801

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
  9 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
 10 15  1  0
 13 15  1  0
 16 17  2  0
 10 18  1  0
 16 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D01713

> <Synonyms>
Epinastine hydrochloride (JAN)
 Alesion (TN)
 Elestat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epinastine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.N=C1NCC2N1c3ccccc3Cc4ccccc24

> <MMDid>
31644

> <Molecular_Formula>
C16H16ClN3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.10327471

$$$$

  SciTegic01210910592D

 67 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 12 16  1  0
  9 17  1  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 11 19  1  0
 15 19  1  0
  3 20  1  0
  3 21  1  0
 22 26  2  0
 23 26  1  0
 24 27  2  0
 25 27  1  0
 22 28  1  0
 23 29  2  0
 24 30  1  0
 25 31  2  0
 28 32  2  0
 29 32  1  0
 30 33  2  0
 31 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  1  0
 12 44  1  0
 34 44  2  0
 13 45  1  0
 35 45  2  0
 14 46  1  0
 36 46  2  0
 15 47  1  0
 37 47  2  0
  1 48  1  0
 20 48  1  0
 32 48  1  0
  2 49  1  0
 21 49  1  0
 33 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  2  0
 21 63  2  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
M  END
> <Source_Id>
D01714

> <Synonyms>
Iotrolan (JAN/USAN/INN)
 Isovist 300 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iotrolan (JAN/USAN/INN)

> <Canonical_Smiles>
CN(C(=O)CC(=O)N(C)c1c(I)c(C(=NC(CO)C(O)CO)O)c(I)c(C(=NC(CO)C(O)CO)O)c1I)c2c(I)c(C(=NC(CO)C(O)CO)O)c(I)c(C(=NC(CO)C(O)CO)O)c2I

> <MMDid>
31645

> <Molecular_Formula>
C37H48I6N6O18

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
6

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1625.729322

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  1  0
  7 11  1  0
 10 11  2  0
  8 12  1  0
 10 13  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 17  2  0
 16 17  1  0
 15 18  1  0
 16 19  2  0
  4 20  1  0
 13 20  1  0
  9 21  1  0
 12 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D01715

> <Synonyms>
Risarestat (INN)
 CT 112

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Risarestat (INN)

> <Canonical_Smiles>
CCCCCOc1ccc(cc1OCC)C2SC(=O)N=C2O

> <MMDid>
31646

> <Molecular_Formula>
C16H21NO4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.11913

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 19  1  1  1
 17 19  1  0
  7 20  2  0
  8 20  1  0
  5 21  2  0
  6 21  1  0
  9 22  2  0
 10 22  1  0
 11 23  1  0
 12 23  1  0
 13 25  1  0
 14 25  1  0
 25 18  1  1
 20 25  1  0
 15 26  1  0
 19 26  1  0
 26 21  1  1
 24 26  1  0
 22 27  1  0
 18 28  3  0
 16 29  1  0
 17 29  1  0
 23 29  1  1
 24 30  2  0
 24 31  1  0
M  END
> <Source_Id>
D01717

> <Synonyms>
Levocabastine hydrochloride (JAN/USAN)
 Livostin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levocabastine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.C[C@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4

> <MMDid>
31647

> <Molecular_Formula>
C26H30ClFN2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.19798391

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 16 18  2  0
 13 19  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 17 22  1  0
  1 23  1  0
 14 23  1  0
  2 24  1  0
 15 24  1  0
 16 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D01718

> <Synonyms>
Mofezolac (JAN/INN)
 Mofezolac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mofezolac (JAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)c2noc(CC(=O)O)c2c3ccc(OC)cc3

> <MMDid>
31648

> <Molecular_Formula>
C19H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.110674

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  7  1  0
  4  7  1  0
  3  8  1  0
  5  8  1  0
  6  9  1  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
  2 21  1  0
 16 21  2  0
  3 22  1  0
 17 22  2  0
  1 23  1  0
  9 23  1  0
 15 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  2  0
 16 30  1  0
 17 31  1  0
M  END
> <Source_Id>
D01719

> <Synonyms>
Iomeprol (JAN/USAN/INN)
 Iomeron 300 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iomeprol (JAN/USAN/INN)

> <Canonical_Smiles>
CN(C(=O)CO)c1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=NCC(O)CO)O)c1I

> <MMDid>
31649

> <Molecular_Formula>
C17H22I3N3O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.854096

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  1  0
  8 10  1  0
  9 11  2  0
  2 16  1  0
 12 16  1  0
 13 16  1  0
 17  3  1  1
 14 17  1  0
 18  4  1  1
 15 18  1  0
  8 19  2  0
  9 19  1  0
 12 19  1  0
 10 20  2  0
 11 20  1  0
  5 21  1  0
  6 21  1  0
  7 21  1  0
 20 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D01720

> <Synonyms>
Amorolfine hydrochloride (JAN)
 Pekiron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amorolfine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1

> <MMDid>
31650

> <Molecular_Formula>
C21H36ClNO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.24854171

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
  6 10  2  0
  6 11  2  0
  7 12  2  0
  7 13  2  0
  8 14  2  0
  8 15  2  0
  9 16  2  0
  9 17  2  0
  1 18  1  0
  6 18  1  0
  2 19  1  0
  7 19  1  0
  3 20  1  0
  8 20  1  0
  4 21  1  0
  9 21  1  0
M  END
> <Source_Id>
D01721

> <Synonyms>
Pentaerythritol tetranitrate (JAN)
 Pentaerithrityl tetranitrate (INN)
 Pentritol tempules (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentaerythritol tetranitrate (JAN)

> <Canonical_Smiles>
O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O

> <MMDid>
31651

> <Molecular_Formula>
C5H8N4O12

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.013876

$$$$

  SciTegic01210910592D

 62 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 24 25  1  0
 21 26  1  0
 28  2  1  1
 29  3  1  1
  4 30  1  0
 31 24  1  1
 32 22  1  1
 33 27  1  1
 23 34  1  0
 25 35  1  0
 33 37  1  0
 36 38  1  0
 37 38  1  0
 31 39  1  0
 28 40  1  0
 29 41  1  0
 32 42  1  0
 36 43  1  0
 39 44  2  0
 26 45  1  0
 34 45  2  0
 28 46  1  0
 41 46  2  0
 30 47  2  0
 36 47  1  1
 32 48  1  0
 35 48  2  0
 31 49  1  0
 40 49  2  0
 27 50  1  0
 30 51  1  0
 34 52  1  0
 35 53  1  0
 37 54  1  0
 39 55  1  0
 40 56  1  0
 41 57  1  0
 42 58  2  0
 42 59  1  0
 43 60  1  1
 29 61  1  0
 38 61  1  1
 33 62  1  0
 43 62  1  0
M  END
> <Source_Id>
D01722

> <Synonyms>
Romurtide (JAN/INN)
 Nopia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Romurtide (JAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=NCCCC[C@@H](N=C(O)CC[C@H](N=C(O)[C@@H](C)N=C(O)[C@H](C)O[C@@H]1C(O)[C@H](CO)O[C@H](O)[C@H]1N=C(C)O)C(=N)O)C(=O)O)O

> <MMDid>
31652

> <Molecular_Formula>
C43H78N6O13

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.562689

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Ca  0  2
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D01723

> <Synonyms>
Calcium bromide (JAN)
 Brocal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium bromide (JAN)

> <Canonical_Smiles>
[Ca+2].[Br-].[Br-]

> <MMDid>
31653

> <Molecular_Formula>
Br2Ca

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.7992664

$$$$

  SciTegic01210910592D

 24  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  7  2  0
  6  7  2  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
M  CHG  6   1   3   2   1   3  -1   4  -1   8  -1   9  -1
M  END
> <Source_Id>
D01724

> <Synonyms>
Aluminum potassium sulfate hydrate (JP15)
 Alum, potassium (USP)
 Aluminum potassium sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum potassium sulfate hydrate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

> <MMDid>
31654

> <Molecular_Formula>
AlH24KO20S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.97548734

$$$$

  SciTegic01210910592D

 13  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D01725

> <Synonyms>
Ferrous sulfate (JP15/USP)
 Tetucur-S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferrous sulfate (JP15/USP)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Fe+2].[O-]S(=O)(=O)[O-]

> <MMDid>
31655

> <Molecular_Formula>
FeH14O11S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.9653008

$$$$

  SciTegic01210910592D

  5  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  4  5  1  0
M  CHG  3   1   2   3  -1   5  -1
M  END
> <Source_Id>
D01727

> <Synonyms>
Chlorinated lime (JP15)
 Calcium hypochlorite

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorinated lime (JP15)

> <Canonical_Smiles>
[Ca+2].[O-]Cl.[O-]Cl

> <MMDid>
31656

> <Molecular_Formula>
CaCl2O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.89012662

$$$$

  SciTegic01210910592D

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ag  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
M  CHG  2   1   1   3  -1
M  END
> <Source_Id>
D01730

> <Synonyms>
Silver nitrate (JP15/USP)
 Silver nitrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Silver nitrate (JP15/USP)

> <Canonical_Smiles>
[Ag+].[O-]N(=O)=O

> <MMDid>
31657

> <Molecular_Formula>
AgNO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
1

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.892912

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  1 14  1  0
  4 15  1  0
 12 15  2  0
  6 16  1  0
 12 16  1  0
 17  5  1  1
  7 18  2  0
 17 18  1  0
 19  8  1  1
 17 19  1  0
 13 20  1  0
 21  2  1  1
  9 21  1  0
 15 21  1  0
 18 21  1  0
 22  3  1  1
 10 22  1  0
 19 22  1  0
 11 23  1  0
 20 23  1  0
 22 23  1  0
 14 24  2  0
 16 25  2  0
 20 26  2  0
 23 27  1  1
 13 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D01733

> <Synonyms>
Anecortave acetate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anecortave acetate (JAN/USAN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
31658

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  8 10  1  0
  2 12  1  0
  9 13  2  0
 11 13  1  0
  3 14  1  0
 10 14  1  1
 11 14  1  0
  4 15  1  0
  7 16  1  1
  8 17  1  1
  9 18  1  0
 11 19  2  0
  6 20  1  0
 10 20  1  0
M  END
> <Source_Id>
D01734

> <Synonyms>
Sorivudine (JAN/USAN/INN)
 Bravavir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorivudine (JAN/USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=C(\C=C\Br)C(=NC2=O)O

> <MMDid>
31659

> <Molecular_Formula>
C11H13BrN2O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.9957006

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 19  1  0
 18 20  1  0
  1 21  1  0
  2 21  1  0
 13 21  1  0
 22  3  1  1
 14 22  1  0
 15 22  1  0
 23  4  1  1
 16 23  1  0
 17 23  1  0
  5 24  1  0
  6 25  1  0
 24 25  1  0
  7 26  1  0
  8 27  1  0
 18 28  1  0
 26 28  2  0
 24 29  2  0
 26 29  1  0
 25 30  2  0
 28 30  1  0
 31  9  1  1
 19 31  1  0
 20 31  1  0
 27 32  2  0
 27 33  1  0
 29 33  1  0
 30 34  1  0
 31 34  1  0
M  END
> <Source_Id>
D01735

> <Synonyms>
Tocopherol acetate (JP15)
 Vectan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocopherol acetate (JP15)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1

> <MMDid>
31660

> <Molecular_Formula>
C31H52O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.391645

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  6  7  1  0
 10  2  1  1
  8 11  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 15 16  1  0
 13 17  1  0
 18 22  1  0
 19 22  1  0
 12 23  1  1
 20 23  2  0
 14 24  2  0
 22 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 21 28  1  0
 27 28  1  0
  5 29  1  0
  6 29  1  0
 15 29  1  0
  7 30  1  0
 16 30  1  0
 20 30  1  0
 13 31  1  0
 18 31  1  0
 19 31  1  0
 10 32  1  0
 14 33  1  0
 15 34  2  0
 16 35  2  0
 17 36  2  0
 17 37  1  0
 18 38  2  0
 20 39  1  0
  4 40  1  0
 22 40  1  0
  8 41  1  0
 19 41  1  1
  9 42  1  0
 21 42  1  0
M  CHG  2  33  -1  43   1
M  END
> <Source_Id>
D01736

> <Synonyms>
Cefbuperazone sodium (JP15)
 CBPZ
 Keiperazon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefbuperazone sodium (JP15)

> <Canonical_Smiles>
[Na+].CCN1CCN(C(=N[C@@H]([C@@H](C)O)C(=N[C@@]2(OC)[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)[O-])O)C(=O)C1=O

> <MMDid>
31661

> <Molecular_Formula>
C22H28N9NaO9S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
9

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.134913

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  6 11  1  0
 12 13  1  0
  2 14  2  0
  4 16  1  0
 15 16  2  0
  5 17  1  0
 15 17  1  0
  3 18  2  0
  6 18  1  0
 19  8  1  1
 16 19  1  0
 20 12  1  1
 19 20  1  0
 21  7  1  1
 20 21  1  0
 22  9  1  1
 21 22  1  0
 10 23  1  0
 11 24  1  0
 25  1  1  1
 13 25  1  0
 22 25  1  0
 23 25  1  0
 17 26  2  0
 24 27  2  0
 14 28  1  0
 18 28  1  0
 23 29  1  1
 24 29  1  0
M  END
> <Source_Id>
D01737

> <Synonyms>
Nandrolone furylpropionate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nandrolone furylpropionate (JAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@H]2OC(=O)CCc5occc5

> <MMDid>
31662

> <Molecular_Formula>
C25H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.23006

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
> <Source_Id>
D01738
DB00556

> <Synonyms>
Perflutren (JAN/USAN/INN)
 Definity (TN)
Perflutren

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Perflutren (JAN/USAN/INN)

> <Canonical_Smiles>
FC(F)(F)C(F)(F)C(F)(F)F

> <MMDid>
31663

> <Molecular_Formula>
C3F8

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
8

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9872256

$$$$

  SciTegic01210910592D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  2  0
  7 18  1  0
 15 18  1  0
  9 19  1  1
 11 19  2  0
 16 20  2  0
  8 21  2  0
 20 22  1  0
 22 23  2  0
  1 24  1  0
 16 24  1  0
 23 24  1  0
 10 25  1  0
 12 25  1  0
 13 25  1  0
 11 26  1  0
 12 27  2  0
 14 28  2  0
 14 29  1  0
  2 30  1  0
 21 30  1  0
  3 31  1  0
 13 31  1  1
  5 32  1  0
 15 32  1  0
  4 33  1  0
 16 33  1  0
 36 39  1  0
 37 39  1  0
 38 40  2  0
 40 41  1  0
 39 43  2  0
 41 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  1  0
 48 50  2  0
 40 51  1  0
 48 51  1  0
 42 52  1  1
 44 52  2  0
 49 53  2  0
 41 54  2  0
 53 55  1  0
 55 56  2  0
 34 57  1  0
 49 57  1  0
 56 57  1  0
 43 58  1  0
 45 58  1  0
 46 58  1  0
 44 59  1  0
 45 60  2  0
 47 61  2  0
 47 62  1  0
 35 63  1  0
 54 63  1  0
 36 64  1  0
 46 64  1  1
 38 65  1  0
 48 65  1  0
 37 66  1  0
 49 66  1  0
M  END
> <Source_Id>
D01739

> <Synonyms>
Cefmenoxime hydrochloride (JP15/USP)
 CMX
 Bestcall (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefmenoxime hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)O)\C4=CSC(=N)N4.CO\N=C(/C(=N[C@@H]5[C@@H]6SCC(=C(N6C5=O)C(=O)O)CSc7nnnn7C)O)\C8=CSC(=N)N8

> <MMDid>
31664

> <Molecular_Formula>
C32H35ClN18O10S6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
18

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1058.07963571

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  8  1  0
  4  8  1  0
  5  8  1  0
  6  8  1  0
  5  9  2  0
  7  9  1  0
  6 10  2  0
  7 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
M  END
> <Source_Id>
D01740

> <Synonyms>
Barbital (JP15/INN)
 Barbital (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barbital (JP15/INN)

> <Canonical_Smiles>
CCC1(CC)C(=NC(=O)N=C1O)O

> <MMDid>
31665

> <Molecular_Formula>
C8H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.084793

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  3 14  1  0
  9 15  1  0
 11 15  2  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  1  0
 10 18  1  0
 17 18  2  0
  4 20  1  0
  5 20  1  0
  6 20  1  0
 12 21  1  0
 20 21  1  0
 15 22  1  0
 19 22  2  0
  7 23  1  0
  8 23  1  0
 19 23  1  0
 14 24  2  0
 16 25  1  0
 19 26  1  0
 13 27  1  0
 18 27  1  0
M  END
> <Source_Id>
D01741

> <Synonyms>
Celiprolol hydrochloride (JAN/USAN)
 Selectol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Celiprolol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCN(CC)C(=Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)O

> <MMDid>
31666

> <Molecular_Formula>
C20H34ClN3O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.22378471

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
  5 14  2  0
  6 14  1  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
 12 19  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 20 23  2  0
  9 24  1  0
 10 24  1  0
 13 24  1  0
 20 25  1  0
  1 26  1  0
 19 26  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
 30 34  2  0
 30 35  1  0
M  END
> <Source_Id>
D01742

> <Synonyms>
Clebopride malate (JAN)
 Clast (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clebopride malate (JAN)

> <Canonical_Smiles>
COc1cc(N)c(Cl)cc1C(=NC2CCN(Cc3ccccc3)CC2)O.OC(CC(=O)O)C(=O)O

> <MMDid>
31667

> <Molecular_Formula>
C24H30ClN3O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.17722971

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  1 12  1  0
  2 13  1  0
 14  5  1  1
 15  7  1  1
 14 15  1  0
  8 16  2  0
  9 17  2  0
  7 18  1  0
 16 18  1  0
  8 19  1  0
 17 19  1  0
 10 20  1  0
 11 21  1  0
 22  3  1  1
 10 22  1  0
 14 22  1  0
 23  4  1  1
  9 23  1  0
 16 23  1  0
  6 24  1  0
 21 24  1  0
 22 24  1  0
 15 25  1  0
 20 25  1  0
 23 25  1  0
 17 26  1  0
 18 27  1  1
 25 28  1  1
 12 29  2  0
 13 30  2  0
 19 31  2  0
 20 32  1  1
 21 33  2  0
 11 34  1  0
 12 34  1  0
 13 35  1  0
 24 35  1  1
M  END
> <Source_Id>
D01743

> <Synonyms>
Halopredone acetate (JAN/USAN)
 Haloart (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halopredone acetate (JAN/USAN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)Br)OC(=O)C

> <MMDid>
31668

> <Molecular_Formula>
C25H29BrF2O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.106474

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  8  1  0
  4  9  2  0
  6 10  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 11 17  1  0
  7 18  1  0
 14 18  2  0
  8 19  2  0
 13 20  2  0
 19 20  1  0
  8 21  1  0
 13 21  1  0
 15 21  1  0
 12 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D01744

> <Synonyms>
Brotizolam (JAN/USAN/INN)
 Lendormin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brotizolam (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1nnc2CN=C(C3C=C(Br)SC3n12)c4ccccc4Cl

> <MMDid>
31669

> <Molecular_Formula>
C15H12BrClN4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.96545731

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3 10  1  0
  3 11  1  0
  8 12  1  0
  9 13  1  0
  6 15  1  0
 14 15  2  0
  8 16  1  0
  9 16  1  0
  4 17  2  0
 14 18  1  0
  5 19  2  0
 17 19  1  0
  7 20  1  0
 18 20  2  0
 15 23  1  0
 17 24  1  0
 21 24  2  0
 18 25  1  0
 22 25  2  0
 10 26  1  0
 12 26  1  0
 13 26  1  0
 11 27  1  0
 19 27  1  0
 21 27  1  0
 16 28  1  0
 20 28  1  0
 22 28  1  0
 21 29  1  0
 22 30  1  0
M  END
> <Source_Id>
D01745

> <Synonyms>
Domperidone (JAN/USAN/INN)
 Motilium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Domperidone (JAN/USAN/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1CCCN3CCC(CC3)n4c(O)nc5cc(Cl)ccc45

> <MMDid>
31670

> <Molecular_Formula>
C22H24ClN5O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.16185271

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
 10  1  1  1
  2 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
  8 14  1  0
  7 15  1  0
  9 16  1  0
  7 17  1  0
 14 18  1  0
 16 18  1  0
 19 20  2  0
 10 21  1  0
 15 21  1  0
 12 22  1  0
 19 22  1  0
 13 23  1  0
 20 23  1  0
 14 24  2  0
 19 24  1  0
 18 25  2  0
 20 25  1  0
  8 26  1  0
  9 26  1  0
 11 26  1  0
 15 27  1  1
 11 28  2  0
 21 29  1  1
 22 30  2  0
 23 31  2  0
 24 32  1  0
 25 33  1  0
 26 34  1  1
 10 35  1  0
 17 35  1  0
 16 36  1  1
 17 36  1  1
M  END
> <Source_Id>
D01747

> <Synonyms>
Idarubicin hydrochloride (JP15/USP)
 Idamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Idarubicin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.C[C@H]1O[C@@H](C[C@@H](N)[C@H]1O)O[C@@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C

> <MMDid>
31671

> <Molecular_Formula>
C26H28ClNO9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.14526171

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  1 13  1  0
 12 13  1  0
  2 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
  6 17  2  0
  7 17  1  0
 14 18  1  0
 15 18  1  0
 13 19  1  0
 14 19  1  0
 16 20  1  0
 18 21  1  0
 12 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D01748

> <Synonyms>
Isoxsuprine hydrochloride (JAN/USP)
 Duvadilan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoxsuprine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2

> <MMDid>
31672

> <Molecular_Formula>
C18H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.14447171

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
  1 14  1  0
 12 15  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
 13 20  1  0
 16 21  2  0
 17 22  2  0
  2 23  1  0
 18 23  1  0
  3 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D01750

> <Synonyms>
Idebenone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Idebenone (JAN/INN)

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO

> <MMDid>
31673

> <Molecular_Formula>
C19H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.209325

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source_Id>
D01751

> <Synonyms>
Fenipentol (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenipentol (JAN/INN)

> <Canonical_Smiles>
CCCCC(O)c1ccccc1

> <MMDid>
31674

> <Molecular_Formula>
C11H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.120115

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12  1  1  1
  7 12  1  0
  7 13  1  0
  8 13  2  0
  9 14  2  0
 10 14  1  0
  9 15  1  0
  8 16  1  0
 13 17  1  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
 18 21  2  0
 19 21  1  0
 17 22  2  0
 20 22  1  0
 23  2  1  1
 10 23  1  0
 12 23  1  0
 23 24  1  0
  3 25  1  0
 15 25  1  0
  4 26  1  0
 19 26  1  0
  5 27  1  0
 21 27  1  0
  6 28  1  0
 22 28  1  0
 11 29  1  0
 16 29  1  0
 11 30  1  0
 20 30  1  0
M  END
> <Source_Id>
D01752

> <Synonyms>
Besigomsin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Besigomsin (JAN/INN)

> <Canonical_Smiles>
COc1cc2C[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC

> <MMDid>
31675

> <Molecular_Formula>
C23H28O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.183505

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  0
 10  5  1  1
 10 12  1  0
 11 12  1  0
 11 13  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 14 16  1  0
  7 17  1  0
 13 18  1  0
  4 19  1  0
  7 20  1  1
  8 21  1  1
  9 22  1  1
 11 23  1  1
  5 24  1  0
 12 25  1  1
 13 26  1  1
 14 27  1  1
  6 28  1  0
 17 28  1  0
 10 29  1  0
 18 29  1  0
 15 30  1  1
 17 30  1  1
 16 31  1  1
 18 31  1  1
 32 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
D01753

> <Synonyms>
Dibekacin sulfate (JP15)
 Panimycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibekacin sulfate (JP15)

> <Canonical_Smiles>
NC[C@H]1CC[C@H](N)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1.OS(=O)(=O)O

> <MMDid>
31676

> <Molecular_Formula>
C18H39N5O12S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.231596

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 21  1  0
 13 21  2  0
  6 22  1  0
 14 22  2  0
  7 23  1  0
 15 23  2  0
  8 24  1  0
 16 24  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 17 29  1  0
 18 29  1  0
 19 29  1  0
 20 29  1  0
  9 30  2  0
 13 30  1  0
 10 31  2  0
 14 31  1  0
 11 32  2  0
 15 32  1  0
 12 33  2  0
 16 33  1  0
 25 34  2  0
 26 35  2  0
 27 36  2  0
 28 37  2  0
 17 38  1  0
 25 38  1  0
 18 39  1  0
 26 39  1  0
 19 40  1  0
 27 40  1  0
 20 41  1  0
 28 41  1  0
M  END
> <Source_Id>
D01754

> <Synonyms>
Niceritrol (JP15/INN)
 Perycit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Niceritrol (JP15/INN)

> <Canonical_Smiles>
O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3)c4cccnc4

> <MMDid>
31677

> <Molecular_Formula>
C29H24N4O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.159416

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  7  2  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  7 11  1  0
  8 12  1  0
  4 13  1  0
  5 13  1  0
  6 13  1  0
  9 14  2  0
 10 15  2  0
  3 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D01755

> <Synonyms>
Propyliodone (JAN/USP/INN)
 Dionosil oily (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propyliodone (JAN/USP/INN)

> <Canonical_Smiles>
CCCOC(=O)CN1C=C(I)C(=O)C(=C1)I

> <MMDid>
31678

> <Molecular_Formula>
C10H11I2NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.88283

$$$$

  SciTegic01210910592D

 29 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  1  7  1  0
  2  7  1  0
  3  7  1  0
  8 11  2  0
  8 12  2  0
  9 13  2  0
  9 14  2  0
 10 15  2  0
 10 16  2  0
  4 17  1  0
  8 17  1  0
  5 18  1  0
  9 18  1  0
  6 19  1  0
 10 19  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 23 24  2  0
 25 29  1  0
 26 29  1  0
 27 29  1  0
 28 29  2  0
M  END
> <Source_Id>
D01756

> <Synonyms>
Trolnitrate phosphate (JAN)
 Nitretamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trolnitrate phosphate (JAN)

> <Canonical_Smiles>
OP(=O)(O)O.OP(=O)(O)O.O=N(=O)OCCN(CCON(=O)=O)CCON(=O)=O

> <MMDid>
31679

> <Molecular_Formula>
C6H18N4O17P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.014225

$$$$

  SciTegic01210910592D

  8  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Bi  0  3
    0.0000    0.0000    0.0000 Bi  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <Source_Id>
D01757

> <Synonyms>
Bismuth subcarbonate (JAN/USP)
 Bismuth subcarbonate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bismuth subcarbonate (JAN/USP)

> <Canonical_Smiles>
O.O.[Bi+].[Bi+].[O-]C(=O)[O-]

> <MMDid>
31680

> <Molecular_Formula>
CH4Bi2O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
2

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.966641

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 11  1  0
  9 11  2  0
  3 12  2  0
  9 13  1  0
  4 14  2  0
 12 14  1  0
  6 15  1  0
 13 15  2  0
 10 16  1  0
 12 17  1  0
 13 17  1  0
 11 18  1  0
 14 19  1  0
 15 20  1  0
 16 20  2  0
  7 21  1  0
 10 21  1  0
 17 21  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D01758

> <Synonyms>
Haloxazolam (JP15/INN)
 Somelin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Haloxazolam (JP15/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(Br)cc2C3(OCCN3C1)c4ccccc4F

> <MMDid>
31681

> <Molecular_Formula>
C17H14BrFN2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.0222688

$$$$

  SciTegic01210910592D

 25 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 13 14  1  0
 12 15  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 18 20  1  0
  5 21  1  0
  6 21  1  0
 14 21  1  0
 19 22  2  0
 15 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D01759

> <Synonyms>
Acamylophenine hydrochloride (JAN)
 Camylophenine dihydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acamylophenine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1

> <MMDid>
31682

> <Molecular_Formula>
C19H34Cl2N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.19973342

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 11  1  0
  4 12  1  0
 10 12  2  0
  3 14  1  0
 10 14  1  0
 13 14  1  0
  6 15  1  1
  7 16  1  1
  8 17  1  1
 10 18  1  0
 13 19  2  0
  1 20  1  0
  9 20  1  1
  5 21  1  0
  9 21  1  0
M  END
> <Source_Id>
D01760

> <Synonyms>
Ranimustine (JAN/INN)
 Cymerin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranimustine (JAN/INN)

> <Canonical_Smiles>
CO[C@@H]1O[C@@H](CN=C(O)N(CCCl)N=O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
31683

> <Molecular_Formula>
C10H18ClN3O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.08332971

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  7  1  0
  6  8  1  0
 10 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  9 15  1  0
 12 16  2  0
 10 17  1  0
 11 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
 10 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  2 31  1  0
 21 31  2  0
  4 32  1  0
 22 32  2  0
  6 33  1  0
 23 33  2  0
  8 34  2  0
 19 34  1  0
  3 35  1  0
  7 35  1  0
 20 35  1  0
  5 36  1  0
  7 37  2  0
  8 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  END
> <Source_Id>
D01761

> <Synonyms>
Ioxaglic acid (JAN/USP/INN)
 Hexabrix 320 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioxaglic acid (JAN/USP/INN)

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=NCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NCCO)O)c2I)O)O)c1I

> <MMDid>
31684

> <Molecular_Formula>
C24H21I6N5O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1268.565823

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  7 11  2  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
  9 14  1  0
 12 14  1  0
  3 15  1  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 15 16  1  0
 13 17  2  0
  9 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  2  0
M  CHG  2  18  -1  22   1
M  END
> <Source_Id>
D01762

> <Synonyms>
Sulpyrine (JP15)
 Dipyrone (USAN)
 metamizole sodium salt monohydrate
 Sulpyrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulpyrine (JP15)

> <Canonical_Smiles>
O.[Na+].CN(CS(=O)(=O)[O-])C1=C(C)N(C)N(C1=O)c2ccccc2

> <MMDid>
31685

> <Molecular_Formula>
C13H18N3NaO5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.086488

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  1  5  1  0
  6  3  1  1
  5  6  1  0
  1  7  1  0
  4  8  1  0
  4 10  1  0
  8 11  2  0
  9 11  1  0
  2 12  1  0
  7 12  1  1
  9 12  1  0
  3 13  1  0
  5 14  1  1
  8 15  1  0
  9 16  2  0
  6 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D01763

> <Synonyms>
Broxuridine (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Broxuridine (JAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=C(Br)C(=NC2=O)O

> <MMDid>
31686

> <Molecular_Formula>
C9H11BrN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.9851356

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
 15  2  1  1
 10 15  1  0
  8 16  1  0
 11 16  1  0
 17 10  1  1
 18 12  1  1
 17 18  1  0
 11 19  2  0
 12 20  1  0
 19 20  1  0
 14 21  1  0
 13 22  1  0
  7 23  1  0
 15 24  1  0
 24 21  1  1
 25  3  1  1
 13 25  1  0
 17 25  1  0
 24 25  1  0
 26  4  1  1
  9 26  1  0
 19 26  1  0
 18 27  1  0
 22 27  1  0
 26 27  1  0
 20 28  1  1
 27 29  1  1
 16 30  2  0
 21 31  2  0
 22 32  1  1
 23 33  2  0
 14 34  1  0
 23 34  1  0
M  END
> <Source_Id>
D01764

> <Synonyms>
Diflucortolone valerate (JAN)
 Afusona (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflucortolone valerate (JAN)

> <Canonical_Smiles>
CCCCC(=O)OCC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
31687

> <Molecular_Formula>
C27H36F2O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.2530814

$$$$

  SciTegic01210910592D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 13 15  1  0
 14 16  2  0
 17 19  2  0
 18 20  1  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
 24 26  1  0
 25 27  1  0
 10 29  1  0
 28 30  1  0
  3 33  1  0
 11 34  2  0
 12 34  1  0
 13 35  2  0
 14 35  1  0
 15 36  2  0
 16 36  1  0
 17 37  1  0
 31 37  2  0
 32 38  1  0
 33 38  2  0
 31 39  1  0
 38 39  1  0
 18 40  1  0
 19 41  1  0
 39 41  2  0
 20 42  1  0
 32 43  1  0
 34 44  1  0
 35 45  1  0
 40 46  1  0
 36 47  1  0
 40 48  1  0
 44 48  2  0
 23 49  1  0
 24 49  1  0
 25 49  1  0
 26 50  1  0
 27 50  1  0
 28 50  1  0
 21 51  1  0
 22 51  1  0
 46 51  1  0
 33 52  1  0
 41 52  1  0
 45 52  1  0
 42 53  2  0
 43 54  2  0
 44 55  1  0
 45 56  2  0
 46 57  2  0
  4 58  1  0
 37 58  1  0
 29 59  1  0
 42 59  1  0
 30 60  1  0
 43 60  1  0
 61 62  2  0
 61 63  1  0
 62 64  1  0
 63 65  2  0
 63 66  1  0
 64 67  2  0
 64 68  1  0
 69 70  2  0
 69 71  1  0
 70 72  1  0
 71 73  2  0
 71 74  1  0
 72 75  2  0
 72 76  1  0
M  END
> <Source_Id>
D01765

> <Synonyms>
Proglumetacin maleate (JAN)
 Miridacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proglumetacin maleate (JAN)

> <Canonical_Smiles>
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c4ccc(OC)cc24)CC1)N=C(O)c5ccccc5.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
31688

> <Molecular_Formula>
C54H66ClN5O16

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1075.41931271

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 12 17  1  0
 11 18  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 20 23  1  0
  1 24  1  0
  2 24  1  0
 17 24  1  0
 17 25  2  0
 18 26  2  0
 19 27  2  0
 12 28  1  0
 18 28  1  0
 16 29  1  0
 19 29  1  0
 30 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  END
> <Source_Id>
D01766

> <Synonyms>
Camostat mesilate (JP15)
 Camostat mesylate
 Camostat monomethanesulfonate
 Foipan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Camostat mesilate (JP15)

> <Canonical_Smiles>
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O

> <MMDid>
31689

> <Molecular_Formula>
C21H26N4O8S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.147137

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  2  0
 10 11  2  0
  8 12  2  0
 11 12  1  0
 10 13  1  0
  6 14  2  0
  9 14  1  0
  9 15  1  0
 13 15  2  0
  1 16  1  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
  7 21  1  0
 12 21  1  0
  8 22  1  0
 16 22  1  0
 19 22  2  0
 20 22  2  0
M  END
> <Source_Id>
D01767

> <Synonyms>
Tenoxicam (JAN/USAN/INN)
 Tilcotil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenoxicam (JAN/USAN/INN)

> <Canonical_Smiles>
CN1C(=C(O)c2sccc2S1(=O)=O)C(=Nc3ccccn3)O

> <MMDid>
31690

> <Molecular_Formula>
C13H11N3O4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.019099

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  7 11  1  0
 10 12  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 13 16  1  0
 15 16  2  0
 14 17  1  0
 15 18  1  0
  5 19  1  0
  6 19  1  0
 10 19  1  0
 17 20  2  0
 11 21  1  0
 16 21  1  0
 12 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D01768

> <Synonyms>
Oxybuprocaine hydrochloride (JP15)
 Benoxinate hydrochloride (USP)
 Benoxil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxybuprocaine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC

> <MMDid>
31691

> <Molecular_Formula>
C17H29ClN2O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.18667071

$$$$

  SciTegic01210910592D

 60 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  2  7  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
 10 14  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 25 21  1  1
 22 25  1  0
 23 25  1  0
 11 26  2  0
 13 27  1  0
 26 27  1  0
 19 28  2  0
 19 29  1  0
 12 30  2  0
 26 30  1  0
 20 31  2  0
 28 31  1  0
 20 32  1  0
 29 32  2  0
 27 33  2  0
  6 39  1  0
 21 39  1  0
 24 39  1  0
 40  7  1  1
 14 40  1  0
 34 40  1  0
 36 40  1  0
 41 15  1  1
 28 41  1  0
 34 41  1  0
 35 41  1  0
 22 42  1  0
 42 29  1  1
 33 42  1  0
 38 42  1  0
 35 43  1  0
 36 43  1  0
 37 43  1  0
 37 44  2  0
 30 45  1  0
 33 45  1  0
  3 46  1  0
 31 46  1  0
 35 46  1  1
 17 47  1  0
 23 47  1  0
 24 47  1  0
 16 48  1  0
 18 48  1  0
 34 48  1  1
 36 49  1  1
 37 50  1  0
 38 51  2  0
 39 52  1  1
 43 53  1  1
  4 54  1  0
 32 54  1  0
  5 55  1  0
 38 55  1  0
 56 60  1  0
 57 60  1  0
 58 60  2  0
 59 60  2  0
M  END
> <Source_Id>
D01769

> <Synonyms>
Vindesine sulfate (JAN/USAN)
 Fildesin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vindesine sulfate (JAN/USAN)

> <Canonical_Smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=N)O)C1.OS(=O)(=O)O

> <MMDid>
31692

> <Molecular_Formula>
C43H57N5O11S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.377531

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  4  8  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  2  0
 11 14  2  0
  7 15  1  0
 10 15  1  0
  8 16  1  0
 11 16  1  0
  5 17  1  0
 12 17  1  0
  6 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D01770

> <Synonyms>
Malotilate (JAN/USAN/INN)
 Kantec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Malotilate (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C

> <MMDid>
31693

> <Molecular_Formula>
C12H16O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.049002

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  5 11  2  0
  8 11  1  0
  2 12  1  0
  8 12  1  0
 10 12  1  0
  3 13  1  0
  9 13  1  0
 10 13  1  0
  4 14  1  0
  5 14  1  0
  7 14  1  0
  6 15  1  0
  9 16  2  0
 10 17  2  0
M  END
> <Source_Id>
D01771

> <Synonyms>
Proxyphylline (JAN/INN)
 Monophyllin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proxyphylline (JAN/INN)

> <Canonical_Smiles>
CC(O)Cn1cnc2N(C)C(=O)N(C)C(=O)c12

> <MMDid>
31694

> <Molecular_Formula>
C10H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.106591

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  2  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 18 20  1  0
 19 21  1  0
 10 22  2  0
 11 22  1  0
 12 23  2  0
 13 23  1  0
 14 24  2  0
 15 25  2  0
 24 25  1  0
 22 26  1  0
 23 26  1  0
 24 28  1  0
 27 28  2  0
 16 29  1  0
 18 29  1  0
 19 29  1  0
 20 30  1  0
 21 30  1  0
 26 30  1  0
 17 31  1  0
 25 31  1  0
 27 31  1  0
 27 32  1  0
M  END
> <Source_Id>
D01773

> <Synonyms>
Oxatomide (JAN/USAN/INN)
 Celtect (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxatomide (JAN/USAN/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5

> <MMDid>
31695

> <Molecular_Formula>
C27H30N4O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.241961

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  2  0
 14 16  2  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 13 19  1  0
 14 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 15 25  1  0
 16 26  1  0
 11 27  2  0
 17 27  1  0
 12 28  2  0
 18 28  1  0
 11 29  1  0
 12 30  1  0
 19 31  2  0
 19 32  1  0
 20 33  2  0
 20 34  1  0
M  END
> <Source_Id>
D01774

> <Synonyms>
Adipiodone (JAN/INN)
 Iodipamide (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adipiodone (JAN/INN)

> <Canonical_Smiles>
OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)CCCCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
31696

> <Molecular_Formula>
C20H14I6N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1139.511996

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  2  0
 15 16  2  0
  7 18  2  0
  8 18  1  0
 11 19  2  0
 12 19  1  0
 18 19  1  0
  9 20  2  0
 10 20  1  0
 13 21  2  0
 14 21  1  0
 20 22  1  0
 21 22  1  0
 15 23  1  0
 17 23  2  0
 16 24  1  0
 17 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D01775
DB04794

> <Synonyms>
Bifonazole (JP15/USAN/INN)
 Mycospor (TN)
Bifonazole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bifonazole (JP15/USAN/INN)

> <Canonical_Smiles>
c1ccc(cc1)C(c2ccc(cc2)c3ccccc3)n4ccnc4

> <MMDid>
31697

> <Molecular_Formula>
C22H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.146998

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  8 11  2  0
  5 12  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 13 14  2  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
  1 18  1  0
  9 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D01778

> <Synonyms>
Bromhexine hydrochloride (JP15/USAN)
 Bisolvon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromhexine hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2

> <MMDid>
31698

> <Molecular_Formula>
C14H21Br2ClN2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.97600091

$$$$

  SciTegic01210910592D

  8  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
M  CHG  2   4  -1   5   1
M  END
> <Source_Id>
D01779

> <Synonyms>
Sodium acetate (JP15/USP)
 Sodium acetate trihydrate
 Sodium acetate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium acetate (JP15/USP)

> <Canonical_Smiles>
O.O.O.[Na+].CC(=O)[O-]

> <MMDid>
31699

> <Molecular_Formula>
C2H9NaO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.03477

$$$$

  SciTegic01210910592D

 16  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <Source_Id>
D01780

> <Synonyms>
Sodium carbonate (JP15)
 Sodium carbonate decahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium carbonate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)[O-]

> <MMDid>
31700

> <Molecular_Formula>
CH20Na2O13

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.069935

$$$$

  SciTegic01210910592D

 18 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  6   8  -1  10  -1  12  -1  14   1  15   1  16   1
M  END
> <Source_Id>
D01781

> <Synonyms>
Sodium citrate hydrate (JP15)
 Sodium citrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium citrate hydrate (JP15)

> <Canonical_Smiles>
O.O.[Na+].[Na+].[Na+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
31701

> <Molecular_Formula>
C6H9Na3O9

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.99397

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  2  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
 11 15  1  0
  1 16  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 17 18  1  0
  6 19  2  0
 18 19  1  0
 12 20  2  0
 19 20  1  0
 13 21  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D01782

> <Synonyms>
Triprolidine hydrochloride hydrate (JAN)
 Triprolidine hydrochloride (USP)
 Venen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triprolidine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3

> <MMDid>
31702

> <Molecular_Formula>
C19H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.16554071

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 11  1  0
  8 11  2  0
  9 12  1  0
 10 12  1  0
 11 12  1  0
  4 13  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
 14 15  2  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
 14 19  1  0
 13 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D01783

> <Synonyms>
Rolipram (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rolipram (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)C3CN=C(O)C3

> <MMDid>
31703

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  8 12  1  0
  6 13  1  0
 10 13  2  0
  9 14  2  0
 11 14  1  0
  7 15  1  0
 10 15  1  0
 11 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  2  0
M  END
> <Source_Id>
D01784

> <Synonyms>
Carmofur (JP15/INN)
 Mifurol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carmofur (JP15/INN)

> <Canonical_Smiles>
CCCCCCN=C(O)N1C=C(F)C(=NC1=O)O

> <MMDid>
31704

> <Molecular_Formula>
C11H16FN3O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.1175702

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  1  0
  9 15  1  0
  7 16  1  0
  9 17  1  0
 18  1  1  1
 10 18  1  0
 19  2  1  1
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 20 22  1  0
 21 22  1  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 22 25  1  0
M  END
> <Source_Id>
D01785

> <Synonyms>
Pirmenol hydrochloride hydrate (JAN)
 Pimenol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirmenol hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.C[C@@H]1CCC[C@H](C)N1CCCC(O)(c2ccccc2)c3ccccn3

> <MMDid>
31705

> <Molecular_Formula>
C22H33ClN2O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.22305571

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 12  1  0
  9 12  1  0
  8 17  1  0
 12 17  1  0
 13 17  2  0
 14 17  2  0
 10 18  1  0
 11 18  1  0
 15 18  2  0
 16 18  2  0
M  END
> <Source_Id>
D01787

> <Synonyms>
Sultiame (JP15)
 Sulthiame (USAN)
 Ospolot (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sultiame (JP15)

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)N2CCCCS2(=O)=O

> <MMDid>
31706

> <Molecular_Formula>
C10H14N2O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.0395

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 10 15  1  0
 12 15  1  0
 14 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  2  0
M  CHG  2  18  -1  20   1
M  END
> <Source_Id>
D01788

> <Synonyms>
Amfenac sodium hydrate (JAN)
 Amfenac sodium (USAN)
 Fenazox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amfenac sodium hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].Nc1c(CC(=O)[O-])cccc1C(=O)c2ccccc2

> <MMDid>
31707

> <Molecular_Formula>
C15H14NNaO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.082054

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
  9 13  1  1
 10 14  1  1
 11 15  2  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
M  END
> <Source_Id>
D01789

> <Synonyms>
Nicotinyl alcohol tartrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicotinyl alcohol tartrate (JAN)

> <Canonical_Smiles>
OCc1cccnc1.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31708

> <Molecular_Formula>
C10H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.069204

$$$$

  SciTegic01210910592D

 15 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Pt  0  2
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  1
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  CHG  3  11  -1  13  -1  15   2
M  END
> <Source_Id>
D01790

> <Synonyms>
Oxaliplatin (JAN/USAN/INN)
 Eloxatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxaliplatin (JAN/USAN/INN)

> <Canonical_Smiles>
[Pt+2].N[C@H]1CCCC[C@@H]1N.[O-]C(=O)C(=O)[O-]

> <MMDid>
31709

> <Molecular_Formula>
C8H14N2O4Pt

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.055288

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  1
  3  6  1  0
  5  7  2  0
  1  8  1  1
  2  9  1  1
  3 10  1  1
  5 11  1  0
  6 12  1  1
  4 13  1  0
  6 13  1  0
M  END
> <Source_Id>
D01791

> <Synonyms>
Glucuronamide (JAN/INN)
 Guronamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glucuronamide (JAN/INN)

> <Canonical_Smiles>
O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(=N)O

> <MMDid>
31710

> <Molecular_Formula>
C6H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.058639

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  1 10  1  0
  7 10  1  0
  2 11  1  0
  8 11  1  0
  3 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D01792

> <Synonyms>
1,3,5-Trimethoxybenzene (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
1,3,5-Trimethoxybenzene (JAN)

> <Canonical_Smiles>
COc1cc(OC)cc(OC)c1

> <MMDid>
31711

> <Molecular_Formula>
C9H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.078645

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 15 16  1  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 17 18  1  0
  1 19  1  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
M  END
> <Source_Id>
D01793

> <Synonyms>
Bifemelane hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bifemelane hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CNCCCCOc1ccccc1Cc2ccccc2

> <MMDid>
31712

> <Molecular_Formula>
C18H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.15464171

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  1 16  1  0
 13 16  2  0
  9 17  2  0
 10 17  1  0
 14 18  1  0
 15 18  1  0
 13 19  1  0
 11 20  1  0
 19 20  2  0
 12 21  2  0
 19 21  1  0
 17 22  1  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
 14 24  1  0
 23 24  1  0
 16 25  1  0
 20 25  1  0
 22 26  2  0
 15 27  1  0
 21 27  1  0
 18 28  1  0
 22 28  1  0
 29 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
M  END
> <Source_Id>
D01794

> <Synonyms>
Bopindolol malonate (JAN)
 Sandonorm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bopindolol malonate (JAN)

> <Canonical_Smiles>
Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1.OC(=O)CC(=O)O

> <MMDid>
31713

> <Molecular_Formula>
C26H32N2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.220953

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 12  1  0
 11 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 10 15  2  0
 13 15  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
  9 18  1  0
 17 18  1  0
  4 19  1  0
 10 19  1  0
 16 19  1  0
 12 20  1  0
 16 21  2  0
 11 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D01795

> <Synonyms>
Tilisolol hydrochloride (JAN)
 Selecal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilisolol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1C=C(OCC(O)CNC(C)(C)C)c2ccccc2C1=O

> <MMDid>
31714

> <Molecular_Formula>
C17H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.15537071

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
M  END
> <Source_Id>
D01796

> <Synonyms>
Meglumine (JP15/USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine (JP15/USP/INN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
31715

> <Molecular_Formula>
C7H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.110674

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  1  1  1
  2  7  1  0
  3  7  1  0
  4  8  1  0
  5  8  1  0
  9 11  2  0
 10 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
  6 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
  7 21  1  0
 16 21  2  0
  8 22  1  0
 17 22  2  0
 14 23  1  0
 15 23  2  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END
> <Source_Id>
D01797

> <Synonyms>
Iopamidol (JP15/USP)
 Iopamiron (TN)
 Isovue (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iopamidol (JP15/USP)

> <Canonical_Smiles>
C[C@@H](O)C(=Nc1c(I)c(C(=NC(CO)CO)O)c(I)c(C(=NC(CO)CO)O)c1I)O

> <MMDid>
31716

> <Molecular_Formula>
C17H22I3N3O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.854096

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  1  1  1
  4  2  1  1
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  1
  8 17  1  0
M  END
> <Source_Id>
D01798

> <Synonyms>
Sapropterin hydrochloride (JAN)
 Sapropterin dihydrochloride (USAN)
 Biopten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sapropterin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.C[C@@H](O)[C@@H](O)[C@@H]1CNC2=C(N1)C(=NC(=N)N2)O

> <MMDid>
31717

> <Molecular_Formula>
C9H17Cl2N5O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.07084542

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
  7 15  1  0
  8 15  1  0
 13 15  1  0
 11 16  1  0
 10 19  1  0
 14 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D01799

> <Synonyms>
Glyclopyramide (JAN/INN)
 Deamelin-S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glyclopyramide (JAN/INN)

> <Canonical_Smiles>
OC(=NN1CCCC1)NS(=O)(=O)c2ccc(Cl)cc2

> <MMDid>
31718

> <Molecular_Formula>
C11H14ClN3O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.04444071

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  END
> <Source_Id>
D01800

> <Synonyms>
Glucuronolactone (JAN)
 Glucurolactone (INN)
 Guronsan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glucuronolactone (JAN)

> <Canonical_Smiles>
O[C@H](C=O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O

> <MMDid>
31719

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  4 10  1  0
 11 12  1  0
  5 14  2  0
  6 14  1  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
  9 17  1  0
 16 17  2  0
 10 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
  3 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D01801

> <Synonyms>
Thonzylamine hydrochloride (JAN/USAN)
 Super anahist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thonzylamine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COc1ccc(CN(CCN(C)C)c2ncccn2)cc1

> <MMDid>
31720

> <Molecular_Formula>
C16H23ClN4O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.15603871

$$$$

  SciTegic01210910592D

 24 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  4  14  -1  16  -1  21   1  22   1
M  END
> <Source_Id>
D01802

> <Synonyms>
Disodium edetate hydrate (JP15)
 Edetate disodium (USP)
 Disodium edetate dihydrate
 Endrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disodium edetate hydrate (JP15)

> <Canonical_Smiles>
O.O.[Na+].[Na+].OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
31721

> <Molecular_Formula>
C10H18N2Na2O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.075688

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
 14 15  1  0
  1 17  1  0
  2 17  1  0
  8 17  2  0
  3 18  1  0
  9 18  1  0
 10 18  2  0
  4 19  1  0
 11 19  1  0
 14 19  2  0
 12 20  1  0
 13 20  2  0
 16 20  1  0
 15 21  1  0
 16 22  1  0
M  END
> <Source_Id>
D01803

> <Synonyms>
Plaunotol (JAN/INN)
 Kelnac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Plaunotol (JAN/INN)

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CC\C(=C\CO)\C)\CO)\C)C

> <MMDid>
31722

> <Molecular_Formula>
C20H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.25588

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3  9  1  0
  8  9  1  0
  6 10  1  0
  7 11  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 13 15  1  0
 12 16  2  0
 14 16  1  0
  4 17  1  0
  8 17  1  0
 11 17  1  0
  9 18  1  0
 12 19  1  0
  5 20  1  0
 12 20  1  0
M  END
> <Source_Id>
D01804

> <Synonyms>
Cadralazine (JAN/INN)
 Cadral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cadralazine (JAN/INN)

> <Canonical_Smiles>
CCOC(=NNc1ccc(nn1)N(CC)CC(C)O)O

> <MMDid>
31723

> <Molecular_Formula>
C12H21N5O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.16444

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
  9 13  2  0
 10 14  2  0
  3 15  1  0
  7 15  1  1
  4 16  1  0
  8 16  1  1
  5 17  1  1
 10 17  1  0
  6 18  1  1
  9 18  1  0
M  END
> <Source_Id>
D01805

> <Synonyms>
Aceglatone (JAN/INN)
 Glucaron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aceglatone (JAN/INN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(=O)C)[C@@H]2OC1=O

> <MMDid>
31724

> <Molecular_Formula>
C10H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.03757

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  2 12  1  0
  3 12  1  0
 10 13  1  0
 11 13  1  0
  7 14  2  0
  8 15  2  0
 14 15  1  0
 10 16  1  0
 12 16  1  0
 13 17  1  0
  9 18  1  0
 14 18  1  0
 11 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D01806

> <Synonyms>
Oxprenolol hydrochloride (JP15/USP)
 Okuspurecol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxprenolol hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1ccccc1OCC=C

> <MMDid>
31725

> <Molecular_Formula>
C15H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.14447171

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  7  1  0
  4  7  1  0
  3 10  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
  8 13  1  0
  9 14  1  0
  5 15  1  0
  8 15  1  0
  6 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D01807

> <Synonyms>
Mebutamate (JAN/USAN)
 Capla (TN)
 Dormate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mebutamate (JAN/USAN)

> <Canonical_Smiles>
CCC(C)C(C)(COC(=N)O)COC(=N)O

> <MMDid>
31726

> <Molecular_Formula>
C10H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.142308

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  6 10  1  0
  4 11  2  0
  9 11  1  0
  7 12  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  CHG  4  18  -1  20  -1  21   1  22   1
M  END
> <Source_Id>
D01808

> <Synonyms>
Lobenzarit disodium (JAN)
 Lobenzarit sodium (USAN)
 Carfenil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lobenzarit disodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)[O-]

> <MMDid>
31727

> <Molecular_Formula>
C14H8ClNNa2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.99372671

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  3  1  1
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  4  8  1  0
  6  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  3 12  1  0
  7 13  1  0
M  END
> <Source_Id>
D01809

> <Synonyms>
Bucillamine (JP15/INN)
 Bucilant (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucillamine (JP15/INN)

> <Canonical_Smiles>
CC(C)(S)C(=N[C@H](CS)C(=O)O)O

> <MMDid>
31728

> <Molecular_Formula>
C7H13NO3S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.033686

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  6  7  2  0
  7  8  1  0
  3  9  2  0
  6  9  1  0
  4 10  1  0
  8 10  2  0
  8 12  1  0
 11 13  2  0
 11 14  2  0
  5 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D01810

> <Synonyms>
Nicorandil (JP15/USAN/INN)
 Sigmart (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicorandil (JP15/USAN/INN)

> <Canonical_Smiles>
OC(=NCCON(=O)=O)c1cccnc1

> <MMDid>
31729

> <Molecular_Formula>
C8H9N3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.059307

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
D01811

> <Synonyms>
Salicylamide (JAN/USP/INN)
 Salicylamide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salicylamide (JAN/USP/INN)

> <Canonical_Smiles>
OC(=N)c1ccccc1O

> <MMDid>
31730

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  1  0
  4 14  1  0
  8 15  1  0
 12 15  2  0
  9 16  1  0
 14 16  1  0
 10 17  1  0
 14 17  2  0
 12 18  1  0
 16 18  2  0
 13 19  1  0
 17 20  1  0
  5 21  1  0
  6 21  1  0
 11 21  1  0
 19 22  2  0
 20 23  2  0
  7 24  1  0
 19 24  1  0
 13 25  1  0
 15 25  1  0
 18 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D01812

> <Synonyms>
Carbocromen hydrochloride (JAN)
 Chromonar hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbocromen hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCOC(=O)COc1ccc2C(=C(CCN(CC)CC)C(=O)Oc2c1)C

> <MMDid>
31731

> <Molecular_Formula>
C20H28ClNO5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.16560171

$$$$

  SciTegic01210910592D

 60 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  3  9  2  0
  4 10  2  0
  5 11  2  0
  6 12  2  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 25  1  0
 19 25  2  0
  8 26  1  0
 20 26  2  0
  9 27  1  0
 21 27  2  0
 10 28  1  0
 22 28  2  0
 11 29  1  0
 23 29  2  0
 12 30  1  0
 24 30  2  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  1  0
 30 42  1  0
 13 43  2  0
 19 43  1  0
 14 44  2  0
 20 44  1  0
 15 45  2  0
 21 45  1  0
 16 46  2  0
 22 46  1  0
 17 47  2  0
 23 47  1  0
 18 48  2  0
 24 48  1  0
 37 49  2  0
 38 50  2  0
 39 51  2  0
 40 52  2  0
 41 53  2  0
 42 54  2  0
 31 55  1  1
 37 55  1  0
 32 56  1  1
 38 56  1  0
 33 57  1  1
 39 57  1  0
 34 58  1  1
 40 58  1  0
 35 59  1  1
 41 59  1  0
 36 60  1  1
 42 60  1  0
M  END
> <Source_Id>
D01813

> <Synonyms>
Inositol hexanicotinate (JAN)
 Inositol niacinate (USAN)
 Inositol nicotinate (INN)
 Palohex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Inositol hexanicotinate (JAN)

> <Canonical_Smiles>
O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](OC(=O)c4cccnc4)[C@H](OC(=O)c5cccnc5)[C@H]1OC(=O)c6cccnc6)c7cccnc7

> <MMDid>
31732

> <Molecular_Formula>
C42H30N6O12

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.192174

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
  2 14  1  0
  3 14  1  0
  9 14  1  0
 15  4  1  1
 10 15  1  0
 11 15  1  0
  5 16  1  0
 12 16  1  0
 13 16  2  0
 13 17  1  0
 17 18  2  0
  6 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D01814

> <Synonyms>
S-Hydroprene (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
S-Hydroprene (JAN)

> <Canonical_Smiles>
CCOC(=O)\C=C(/C)\C=C\C[C@H](C)CCCC(C)C

> <MMDid>
31733

> <Molecular_Formula>
C17H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.22458

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 I   0  5
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 21 25  1  0
 22 25  1  0
M  CHG  2  23   1  26  -1
M  END
> <Source_Id>
D01815

> <Synonyms>
Oxapium iodide (JP15/INN)
 Espalexan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxapium iodide (JP15/INN)

> <Canonical_Smiles>
[I-].C[N+]1(CC2COC(O2)(C3CCCCC3)c4ccccc4)CCCCC1

> <MMDid>
31734

> <Molecular_Formula>
C22H34INO2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.163422

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
M  END
> <Source_Id>
D01816

> <Synonyms>
Diisopropylamine dichloroacetate (JAN)
 Liverall (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diisopropylamine dichloroacetate (JAN)

> <Canonical_Smiles>
CC(C)NC(C)C.OC(=O)C(Cl)Cl

> <MMDid>
31735

> <Molecular_Formula>
C8H17Cl2NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.06363442

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  2  9  1  0
  5  9  1  0
  3 10  1  0
  6 10  1  0
  4 11  1  0
  7 11  1  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  2 23  1  0
 18 23  2  0
  3 24  1  0
 19 24  2  0
  4 25  1  0
  8 25  1  0
 17 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  2  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 18 33  1  0
 19 34  1  0
M  END
> <Source_Id>
D01817

> <Synonyms>
Iohexol (JAN/USP/INN)
 Omnipaque (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iohexol (JAN/USP/INN)

> <Canonical_Smiles>
CC(=O)N(CC(O)CO)c1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=NCC(O)CO)O)c1I

> <MMDid>
31736

> <Molecular_Formula>
C19H26I3N3O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.880311

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 17 19  2  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 16 21  2  0
 16 22  1  0
 17 23  1  0
 18 24  2  0
M  END
> <Source_Id>
D01818

> <Synonyms>
Proglumide (JP15/USAN/INN)
 Nulsa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proglumide (JP15/USAN/INN)

> <Canonical_Smiles>
CCCN(CCC)C(=O)C(CCC(=O)O)N=C(O)c1ccccc1

> <MMDid>
31737

> <Molecular_Formula>
C18H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.189258

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  6  9  1  0
  7  9  1  0
  5 10  1  0
  8 10  2  0
  5 11  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 17 19  2  0
 10 20  1  0
 17 20  1  0
 11 21  2  0
 12 21  1  1
 18 22  2  0
 22 23  1  0
 23 24  2  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
  4 26  1  0
 18 26  1  0
 24 26  1  0
 13 27  1  0
 14 27  1  0
 15 27  1  0
 11 28  1  0
 14 29  2  0
 16 30  2  0
 16 31  1  0
  6 32  1  0
 15 32  1  1
  8 33  1  0
 17 33  1  0
  7 34  1  0
 18 34  1  0
M  END
> <Source_Id>
D01819

> <Synonyms>
Cefotiam hydrochloride (JP15/USP)
 CTM
 Ceradon (TN)
 Pansporin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotiam hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.Cl.CN(C)CCn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)CC4=CSC(=N)N4)C3=O)C(=O)O

> <MMDid>
31738

> <Molecular_Formula>
C18H25Cl2N9O4S3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.05686942

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  9  2  0
 15  3  1  1
 10 15  1  0
 11 16  2  0
 12 16  1  0
  8 17  1  0
 11 17  1  0
 18 10  1  1
 12 19  1  0
 13 20  1  0
 14 21  1  0
  6 22  1  0
  7 23  1  0
 24 18  1  1
 19 24  1  0
 25 20  1  1
 24 25  1  0
 26  4  1  1
  9 26  1  0
 16 26  1  0
 25 26  1  0
 27  5  1  1
 13 27  1  0
 18 27  1  0
 15 28  1  0
 21 28  1  0
 27 28  1  0
 19 29  1  1
 17 30  2  0
 20 31  1  1
 21 32  2  0
 22 33  2  0
 23 34  2  0
 14 35  1  0
 22 35  1  0
 23 36  1  0
 28 36  1  1
M  END
> <Source_Id>
D01820

> <Synonyms>
Alclometasone dipropionate (JAN/USP)
 Aclovate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alclometasone dipropionate (JAN/USP)

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@H]3[C@@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
31739

> <Molecular_Formula>
C28H37ClO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.22278271

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  9  1  0
  9  7  1  1
  5 10  1  0
  6 11  1  0
  6 12  1  0
 11 15  1  0
 13 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 10 18  1  0
 14 19  1  0
 20  1  1  1
  8 20  1  0
 17 20  1  0
 10 21  1  1
 11 22  1  1
 12 23  1  1
  2 24  1  0
  7 24  1  0
  3 25  1  0
 17 25  1  1
 13 26  1  1
 14 27  1  1
 20 28  1  0
  8 29  1  0
 19 29  1  0
  9 30  1  0
 18 30  1  0
 15 31  1  1
 18 31  1  1
 16 32  1  1
 19 32  1  1
 33 37  1  0
 34 37  1  0
 35 37  2  0
 36 37  2  0
M  END
> <Source_Id>
D01821

> <Synonyms>
Micronomicin sulfate (JP15)
 Sagamicin (TN)
 Santemycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Micronomicin sulfate (JP15)

> <Canonical_Smiles>
CNC[C@H]1CC[C@H](N)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3OC[C@](C)(O)[C@@H](NC)[C@@H]3O)[C@@H]2O)O1.OS(=O)(=O)O

> <MMDid>
31740

> <Molecular_Formula>
C20H43N5O11S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.267981

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4 14  1  0
  8 14  1  0
 10 14  2  0
 11 14  2  0
  6 15  1  0
  9 15  1  0
 12 15  2  0
 13 15  2  0
M  END
> <Source_Id>
D01822

> <Synonyms>
Clofenamide (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofenamide (JAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(Cl)c(c1)S(=O)(=O)N

> <MMDid>
31741

> <Molecular_Formula>
C6H7ClN2O4S2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.95357771

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  3 11  1  0
  7 13  1  0
 12 13  2  0
  8 14  2  0
 12 14  1  0
  9 15  2  0
 10 16  2  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 16 22  1  0
 17 23  2  0
 11 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D01823

> <Synonyms>
Ufenamate (JAN/INN)
 Flufenamic acid butyl ester
 Combec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ufenamate (JAN/INN)

> <Canonical_Smiles>
CCCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <MMDid>
31742

> <Molecular_Formula>
C18H18F3NO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.1289636

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D01824

> <Synonyms>
Phenprobamate (JAN/INN)
 Spantol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenprobamate (JAN/INN)

> <Canonical_Smiles>
OC(=N)OCCCc1ccccc1

> <MMDid>
31743

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5 12  1  0
  7 12  1  0
 13  9  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  6 21  1  0
 15 21  1  0
 22  4  1  1
 10 22  1  0
 13 22  1  0
 14 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 16 25  1  1
 23 26  1  1
 11 27  1  0
 12 28  2  0
 17 29  1  1
 18 30  2  0
 19 31  1  0
 20 31  1  0
 20 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D01825

> <Synonyms>
Fluocinolone acetonide (JP15/USP/INN)
 Fluocet (TN)
 Retisert (TN)
 Synalar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocinolone acetonide (JP15/USP/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
31744

> <Molecular_Formula>
C24H30F2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.2010464

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 16  1  0
 14 16  1  0
  8 17  1  0
 14 17  1  0
 15 18  1  0
  9 19  1  0
 15 20  1  0
 13 21  1  0
 22  1  1  1
  6 22  1  0
 18 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  1
  2 26  1  0
 18 26  1  1
  8 27  1  1
 19 27  2  0
  9 28  1  1
 11 29  1  1
 12 30  1  1
 13 31  1  1
 14 32  1  1
 15 33  1  1
 19 34  1  0
 22 35  1  0
  6 36  1  0
 20 36  1  0
 10 37  1  0
 21 37  1  0
 16 38  1  1
 21 38  1  1
 17 39  1  1
 20 39  1  1
 40 44  1  0
 41 44  1  0
 42 44  2  0
 43 44  2  0
M  END
> <Source_Id>
D01826

> <Synonyms>
Isepamicin sulfate (JP15)
 Isepacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isepamicin sulfate (JP15)

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](N)C[C@@H]2N=C(O)[C@H](O)CN)OC[C@]1(C)O.OS(=O)(=O)O

> <MMDid>
31745

> <Molecular_Formula>
C22H45N5O16S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.258206

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  2  0
  3 20  1  0
 12 20  1  0
 13 20  2  0
  4 21  1  0
 14 21  1  0
 15 21  2  0
  5 22  1  0
 16 22  1  0
 17 22  2  0
  6 23  1  0
 18 23  1  0
 23 24  2  0
M  END
> <Source_Id>
D01827

> <Synonyms>
Teprenone (JAN/INN)
 Selbex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teprenone (JAN/INN)

> <Canonical_Smiles>
CC(=CCC\C(=C/CC\C(=C/CC\C(=C/CCC(=O)C)\C)\C)\C)C

> <MMDid>
31746

> <Molecular_Formula>
C23H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.292265

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  4 12  1  0
  9 12  2  0
  9 13  1  0
 10 13  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 15 18  2  0
 13 19  2  0
 16 20  2  0
 16 21  1  0
 12 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D01828
DB01025

> <Synonyms>
Amlexanox (JAN/USAN/INN)
 Aphthasol (TN)
 Solfa (TN)
Amlexanox

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Amlexanox (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O

> <MMDid>
31747

> <Molecular_Formula>
C16H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.095358

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  9 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 11 16  1  0
  2 22  1  0
 14 22  2  0
 23  3  1  1
 17 24  1  0
 18 24  1  0
 17 25  1  0
 19 25  1  0
 18 26  1  0
 20 26  1  0
 19 27  1  0
 21 27  1  0
 15 28  1  0
 23 28  1  0
 16 29  1  0
 20 30  1  0
 21 31  1  0
 29 32  1  0
 30 32  1  0
 22 33  1  0
 31 34  1  0
 33 34  1  0
 32 35  1  1
 24 36  1  1
 25 37  1  1
 26 38  1  1
 27 39  1  1
 28 40  1  1
 29 41  1  1
 30 42  1  1
 31 43  1  1
 33 44  1  1
 34 45  1  1
 35 46  2  0
 23 47  1  0
 35 47  1  0
M  END
> <Source_Id>
D01829

> <Synonyms>
Pentamycin (JAN)
 Fungchromin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentamycin (JAN)

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H]1[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](O)[C@@H](O)\C(=C\C=C\C=C\C=C\C=C\[C@@H](O)[C@H](C)OC1=O)\C

> <MMDid>
31748

> <Molecular_Formula>
C35H58O12

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.39283

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  4 11  2  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
  1 15  1  0
  2 15  1  0
  3 15  1  0
 13 16  1  0
  6 17  1  0
 15 17  1  0
 10 18  1  0
 14 18  2  0
  9 19  1  0
 13 20  2  0
  7 21  1  0
 14 21  1  0
  8 22  1  0
 14 22  1  0
 11 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D01830

> <Synonyms>
Arotinolol hydrochloride (JP15)
 Almarl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arotinolol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)CSc1nc(cs1)c2ccc(s2)C(=O)N

> <MMDid>
31749

> <Molecular_Formula>
C15H22ClN3O2S3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.05626771

$$$$

  SciTegic01210910592D

 93 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 16 18  1  0
 17 19  2  0
 20 21  1  0
 10 22  1  0
 11 23  1  0
  2 33  1  0
  3 33  1  0
 24 33  1  0
 16 34  2  0
 17 34  1  0
 25 34  1  0
 26 35  1  0
 28 35  2  0
 27 36  1  0
 29 36  2  0
 18 37  2  0
 19 37  1  0
 12 38  2  0
 35 38  1  0
 13 39  2  0
 38 39  1  0
 20 40  1  0
 41 14  1  1
 42 24  1  1
 43 25  1  1
 44 26  1  1
 45 27  1  1
 46 30  1  1
 47 31  1  1
 15 48  1  0
 21 49  1  0
 40 50  1  1
 42 51  1  0
 43 52  1  0
 44 53  1  0
 45 54  1  0
 46 55  1  0
 47 56  1  0
 48 57  1  1
 41 58  1  0
  4 60  1  0
  5 60  1  0
  6 60  1  0
 59 61  2  0
 59 62  1  0
 29 63  1  0
 32 63  2  0
  7 64  1  0
 57 64  2  0
 22 65  1  0
 59 65  1  0
 28 66  1  0
 39 66  1  0
 32 67  1  0
 36 67  1  0
 40 68  1  0
 49 68  2  0
 41 69  1  0
 51 69  2  0
 42 70  1  0
 56 70  2  0
 43 71  1  0
 55 71  2  0
 44 72  1  0
 54 72  2  0
 45 73  1  0
 50 73  2  0
 46 74  1  0
 53 74  2  0
 47 75  1  0
 52 75  2  0
 23 76  1  0
 48 76  1  0
 58 76  1  0
 30 77  1  0
 37 78  1  0
 49 79  1  0
 50 80  1  0
 51 81  1  0
 52 82  1  0
 53 83  1  0
 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  2  0
 31 89  1  0
 60 89  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
M  END
> <Source_Id>
D01831

> <Synonyms>
Buserelin acetate (JAN/USAN)
 Suprecur (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buserelin acetate (JAN/USAN)

> <Canonical_Smiles>
CCN=C(O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](COC(C)(C)C)N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc3c[nH]c4ccccc34)N=C(O)[C@@H](Cc5cnc[nH]5)N=C(O)[C@H]6CCC(=
N6)O.CC(=O)O

> <MMDid>
31750

> <Molecular_Formula>
C62H90N16O15

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
16

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1298.677159

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 11 19  1  0
 15 19  1  0
 18 19  2  0
M  END
> <Source_Id>
D01832

> <Synonyms>
Modafinil (JAN/USAN/INN)
 Provigil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Modafinil (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=N)CS(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
31751

> <Molecular_Formula>
C15H15NO2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.08235

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8  9  1  0
  5 10  2  0
  7 11  1  0
  8 12  2  0
  2 13  1  0
  6 14  2  0
 10 14  1  0
 10 15  1  0
 13 15  2  0
  9 16  1  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 11 18  1  0
 12 19  1  0
 16 20  2  0
 17 21  1  0
 13 22  1  0
 14 22  1  0
M  END
> <Source_Id>
D01833

> <Synonyms>
Benziodarone (JAN/INN)
 Amplivix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benziodarone (JAN/INN)

> <Canonical_Smiles>
CCc1oc2ccccc2c1C(=O)c3cc(I)c(O)c(I)c3

> <MMDid>
31752

> <Molecular_Formula>
C17H12I2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.887581

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  6  1  0
  7  4  1  1
  6  7  1  0
  1  9  1  0
  8  9  2  0
  2 10  1  0
  5 10  1  0
  8 10  1  0
  8 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  1
 11 15  2  0
 11 16  2  0
  5 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D01834

> <Synonyms>
Doranidazole (JAN/INN)
 RP 343

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doranidazole (JAN/INN)

> <Canonical_Smiles>
OC[C@@H](O)[C@H](CO)OCn1ccnc1N(=O)=O

> <MMDid>
31753

> <Molecular_Formula>
C8H13N3O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.080437

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  8  1  0
  2  8  1  0
  5  9  2  0
  6 10  2  0
  9 10  1  0
  7 11  1  0
  9 11  1  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
 11 14  1  0
M  END
> <Source_Id>
D01835

> <Synonyms>
Clorprenaline hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorprenaline hydrochloride (JAN/USAN)

> <Canonical_Smiles>
O.Cl.CC(C)NCC(O)c1ccccc1Cl

> <MMDid>
31754

> <Molecular_Formula>
C11H19Cl2NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.07928442

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  1  1  1
  7  2  1  1
  3  8  1  0
  8  4  1  1
  3  9  1  0
  5  9  1  0
  7 10  1  0
  6 11  1  0
 10 11  1  0
  6 13  1  0
 12 13  2  0
 10 14  1  1
 12 15  1  0
  5 17  1  0
  8 17  1  0
  4 18  1  0
 11 19  1  1
 12 19  1  0
 14 19  1  0
  7 20  1  0
 14 21  2  0
 15 22  2  0
 15 23  1  0
  9 26  1  1
 13 26  1  0
 16 27  1  0
 18 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
D01836

> <Synonyms>
Doripenem hydrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doripenem hydrate (JAN)

> <Canonical_Smiles>
O.C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@@H](CNS(=O)(=O)N)C3

> <MMDid>
31755

> <Molecular_Formula>
C15H26N4O7S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.124293

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  2 14  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 14 17  2  0
 15 17  1  0
 16 17  1  0
 13 18  1  0
M  END
> <Source_Id>
D01837

> <Synonyms>
Etifelmine hydrochloride (JAN)
 Tensinase D

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etifelmine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCC(=C(c1ccccc1)c2ccccc2)CN

> <MMDid>
31756

> <Molecular_Formula>
C17H20ClN

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.12842671

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  2 12  1  0
  7 13  1  0
 13  9  1  1
  5 14  2  0
 11 14  1  0
  9 15  1  0
 12 15  2  0
  8 16  1  0
 11 16  2  0
  6 17  2  0
 14 17  1  0
 13 18  1  0
 10 19  2  0
 12 19  1  0
 10 20  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D01838

> <Synonyms>
Fabesetron hydrochloride (JAN)
 FK 1052

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fabesetron hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cc1nc[nH]c1C[C@@H]2CCc3c(C)c4ccccc4n3C2=O

> <MMDid>
31757

> <Molecular_Formula>
C18H20ClN3O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.12948971

$$$$

  SciTegic01210910592D

 45 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  1  1  1
  3  6  1  0
  5  7  1  0
  6  9  1  1
  8  9  2  0
  7 10  1  1
  7 11  1  0
  8 12  1  0
  8 13  1  0
 10 13  1  0
 11 13  1  0
  5 14  1  0
 10 15  2  0
 12 16  2  0
 12 17  1  0
  4 18  1  0
  6 18  1  0
  9 19  1  0
 11 19  1  1
 21 22  1  0
 21 23  1  0
 24 20  1  1
 22 25  1  0
 24 26  1  0
 25 28  1  1
 27 28  2  0
 26 29  1  1
 26 30  1  0
 27 31  1  0
 27 32  1  0
 29 32  1  0
 30 32  1  0
 24 33  1  0
 29 34  2  0
 31 35  2  0
 31 36  1  0
 23 37  1  0
 25 37  1  0
 28 38  1  0
 30 38  1  1
M  CHG  4  17  -1  36  -1  39   1  40   1
M  END
> <Source_Id>
D01839

> <Synonyms>
Faropenem sodium (JP15)
 Farom (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Faropenem sodium (JP15)

> <Canonical_Smiles>
O.O.O.O.O.[Na+].[Na+].C[C@H](O)[C@H]1[C@@H]2SC(=C(N2C1=O)C(=O)[O-])[C@@H]3CCCO3.C[C@H](O)[C@H]4[C@@H]5SC(=C(N5C4=O)C(=O)[O-])[C@@H]6CCCO6

> <MMDid>
31758

> <Molecular_Formula>
C24H38N2Na2O15S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.150905

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  6  1  0
  5  7  1  0
  2  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  5 13  2  0
 12 13  1  0
  4 14  2  0
 13 14  1  0
  6 15  1  0
  8 15  1  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 10 17  1  0
 14 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D01840

> <Synonyms>
Fasudil hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fasudil hydrochloride (JAN)

> <Canonical_Smiles>
Cl.O=S(=O)(N1CCCNCC1)c2cccc3cnccc23

> <MMDid>
31759

> <Molecular_Formula>
C14H18ClN3O2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.08082571

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  8 13  2  0
  9 13  1  0
 12 13  1  0
  6 14  2  0
  7 14  1  0
 10 15  2  0
 11 15  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
  2 18  1  0
 16 18  1  0
M  END
> <Source_Id>
D01841

> <Synonyms>
Felbinac ethyl (JAN)
 LM 001

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Felbinac ethyl (JAN)

> <Canonical_Smiles>
CCOC(=O)Cc1ccc(cc1)c2ccccc2

> <MMDid>
31760

> <Molecular_Formula>
C16H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.11503

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  1
 12  4  1  1
  6 12  1  0
 10 12  1  0
  5 13  1  0
  9 14  2  0
 10 15  2  0
 11 15  1  0
 11 16  2  0
 12 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
  7 20  1  0
  8 20  1  0
M  END
> <Source_Id>
D01842

> <Synonyms>
Fidarestat (JAN/INN)
 SNK 860
 Aldos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fidarestat (JAN/INN)

> <Canonical_Smiles>
OC(=N)[C@H]1C[C@]2(N=C(O)N=C2O)c3cc(F)ccc3O1

> <MMDid>
31761

> <Molecular_Formula>
C12H10FN3O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.0655352

$$$$

  SciTegic01210910592D

101 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  5  2  1  1
  6  3  1  1
  7  4  1  1
  5 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 14 15  1  0
  6 17  1  0
 13 17  1  0
  7 18  1  0
 10 19  1  0
 18 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  1
 24 26  1  1
  9 27  1  0
  8 28  1  0
 10 29  1  0
 15 30  1  0
 22 31  1  0
  8 32  1  1
  9 33  1  1
 10 34  1  1
 11 35  1  1
 12 36  1  1
 13 37  1  1
 14 38  1  1
 15 39  1  1
 16 40  1  1
 25 41  2  0
 25 42  1  0
 26 43  2  0
 26 44  1  0
  1 69  1  0
 27 69  1  1
  2 70  1  0
  3 71  1  0
  4 72  1  0
  5 73  1  0
 28 73  1  0
  6 74  1  0
 27 74  1  0
  7 75  1  0
 29 75  1  0
 17 76  1  1
 31 76  1  1
 18 77  1  1
 30 77  1  1
 20 78  1  1
 28 78  1  1
 21 79  1  1
 29 79  1  1
 23 80  1  0
 30 80  1  0
 24 81  1  0
 31 81  1  0
 19 82  1  1
 22 83  1  1
 32 84  1  0
 45 84  1  0
 46 84  2  0
 47 84  2  0
 33 85  1  0
 48 85  1  0
 49 85  2  0
 50 85  2  0
 34 86  1  0
 51 86  1  0
 52 86  2  0
 53 86  2  0
 54 87  1  0
 55 87  2  0
 56 87  2  0
 70 87  1  0
 57 88  1  0
 58 88  2  0
 59 88  2  0
 71 88  1  0
 60 89  1  0
 61 89  2  0
 62 89  2  0
 72 89  1  0
 63 90  1  0
 64 90  2  0
 65 90  2  0
 82 90  1  0
 66 91  1  0
 67 91  2  0
 68 91  2  0
 83 91  1  0
M  CHG  8  42  -1  44  -1  45  -1  48  -1  51  -1  54  -1  57  -1  60  -1
M  CHG  8  63  -1  66  -1  92   1  93   1  94   1  95   1  96   1  97   1
M  CHG  4  98   1  99   1 100   1 101   1
M  END
> <Source_Id>
D01844

> <Synonyms>
Fondaparinux sodium (JAN/USAN/INN)
 Arixtra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fondaparinux sodium (JAN/USAN/INN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H]([C@H](O[C@@H]5O[C@@H](COS(=O
)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]5NS(=O)(=O)[O-])[C@@H](O)[C@@H]4O)C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3NS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)[O-])C(=O)[O-])[C@@H](O)[C@@H]1NS(=O)(=O)[O-]

> <MMDid>
31762

> <Molecular_Formula>
C31H43N3Na10O49S8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
10

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1726.7708

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  2  8  1  0
  6  9  2  0
  6 10  1  0
  3 11  1  0
  4 11  1  0
M  END
> <Source_Id>
D01845

> <Synonyms>
Fudosteine (JAN/INN)
 Cleanal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fudosteine (JAN/INN)

> <Canonical_Smiles>
N[C@H](CSCCCO)C(=O)O

> <MMDid>
31763

> <Molecular_Formula>
C6H13NO3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.061615

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  2  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
D01846

> <Synonyms>
Gimeracil (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gimeracil (JAN/INN)

> <Canonical_Smiles>
Oc1cc(O)c(Cl)cn1

> <MMDid>
31764

> <Molecular_Formula>
C5H4ClNO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.99305671

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  3 19  2  0
  4 19  1  0
  5 19  1  0
 15 20  1  0
 16 20  1  0
  6 21  2  0
  7 21  1  0
 22 17  1  1
 18 22  1  0
  8 23  1  0
  1 25  1  0
  2 25  1  0
  9 26  1  0
 15 26  1  0
 10 27  1  0
 24 27  2  0
 11 28  1  0
 12 28  1  0
 24 28  1  0
 20 29  1  1
 23 30  2  0
 24 31  1  0
 13 32  1  0
 14 32  1  0
 16 33  1  0
 21 33  1  0
 17 34  1  0
 23 34  1  0
 18 35  1  0
 25 35  1  0
 22 36  1  0
 25 36  1  0
M  END
> <Source_Id>
D01847

> <Synonyms>
Landiolol hydrochloride (JAN)
 ONO 1101 hydrochloride
 Onoact (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Landiolol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC1(C)OC[C@H](COC(=O)CCc2ccc(OC[C@H](O)CNCCN=C(O)N3CCOCC3)cc2)O1

> <MMDid>
31765

> <Molecular_Formula>
C25H40ClN3O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.25039471

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  3  9  1  0
 11  1  1  1
 10 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
  9 19  1  0
 10 19  1  0
 14 20  2  0
M  END
> <Source_Id>
D01848

> <Synonyms>
Lanperisone hydrochloride (JAN)
 NK 433

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lanperisone hydrochloride (JAN)

> <Canonical_Smiles>
Cl.C[C@@H](CN1CCCC1)C(=O)c2ccc(cc2)C(F)(F)F

> <MMDid>
31766

> <Molecular_Formula>
C15H19ClF3NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.11072631

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  2  0
 13 18  2  0
 13 19  1  0
 20 21  1  0
  1 24  1  0
  2 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 28  1  0
 22 28  2  0
 19 29  2  0
 22 29  1  0
 20 30  1  0
 26 30  1  0
 27 30  1  0
 24 31  2  0
 25 32  2  0
 28 33  1  0
 31 33  1  0
 32 33  1  0
 31 34  1  0
 32 35  1  0
  3 36  1  0
  4 36  1  0
 23 36  1  0
 24 37  1  0
 25 37  1  0
  5 38  1  0
 21 38  1  0
 23 38  1  0
 29 39  1  0
 34 40  2  0
 35 41  2  0
 39 42  2  0
 39 43  2  0
  6 44  1  0
 34 44  1  0
 35 45  1  0
 36 45  1  0
M  END
> <Source_Id>
D01849

> <Synonyms>
Lercanidipine hydrochloride (JAN/USAN)
 Cardiovasc (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lercanidipine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC(C)(C)CN(C)CCC(c3ccccc3)c4ccccc4)C

> <MMDid>
31767

> <Molecular_Formula>
C36H42ClN3O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.27621471

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  7 11  1  0
  9 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
 10 13  1  0
  7 14  1  0
 12 14  1  0
  8 15  1  0
 11 16  1  1
 17 18  1  0
 17 19  1  0
 18 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
D01850

> <Synonyms>
Meluadrine tartrate (JAN)
 HSR 81

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meluadrine tartrate (JAN)

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)c1ccc(O)cc1Cl.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31768

> <Molecular_Formula>
C16H24ClNO8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.11904671

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  2  0
  1 12  1  0
  5 12  1  0
  2 13  1  0
  7 14  1  0
  9 14  2  0
 13 14  1  0
  6 15  1  0
 10 15  1  0
  9 16  1  0
 10 16  1  0
  8 17  1  0
 16 17  2  0
 11 18  1  0
 15 19  2  0
 13 20  1  0
 12 21  2  0
 19 21  1  0
  3 22  1  0
  4 22  1  0
 18 22  1  0
 18 23  2  0
 20 24  2  0
 11 25  1  0
 20 25  1  0
 17 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D01851

> <Synonyms>
Mepranoprofen arbamel (JAN)
 Y-23023

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepranoprofen arbamel (JAN)

> <Canonical_Smiles>
CC(C(=O)OCC(=O)N(C)C)c1ccc2Oc3nc(C)ccc3Cc2c1

> <MMDid>
31769

> <Molecular_Formula>
C20H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.157958

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  5 11  1  0
  6 12  1  0
  1 14  1  0
  7 14  1  0
  2 15  1  0
  8 15  2  0
 16  3  1  1
  9 17  1  0
 10 17  1  0
 13 17  2  0
 14 18  2  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 11 21  2  0
 13 21  1  0
 12 22  1  0
 18 22  1  0
 19 22  1  0
 19 23  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 24 28  1  1
 25 29  1  1
 26 30  2  0
 26 31  1  0
 27 32  2  0
 27 33  1  0
M  END
> <Source_Id>
D01852

> <Synonyms>
Milacainide tartrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milacainide tartrate (JAN)

> <Canonical_Smiles>
C[C@@H](N)C(=O)N(CCCc1cccnc1)c2c(C)cccc2C.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31770

> <Molecular_Formula>
C23H31N3O7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.216202

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  7  9  1  0
  8 10  2  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 19 20  1  0
  2 21  1  0
  3 21  1  0
  7 22  2  0
  8 22  1  0
 21 22  1  0
  9 23  2  0
 10 23  1  0
 11 24  2  0
 12 24  1  0
 13 25  2  0
 14 25  1  0
 15 26  2  0
 16 26  1  0
 17 27  2  0
 18 27  1  0
  6 28  1  0
 23 28  1  0
 24 29  1  0
 25 29  1  0
 28 29  2  0
  4 30  1  0
  5 30  1  0
 19 30  1  0
 20 34  1  0
 26 34  1  0
 27 35  1  0
 31 36  1  0
 32 36  1  0
 33 36  2  0
 35 36  1  0
M  END
> <Source_Id>
D01853

> <Synonyms>
Miproxifene phosphate (JAN)
 Tat 59

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miproxifene phosphate (JAN)

> <Canonical_Smiles>
CC\C(=C(\c1ccc(OCCN(C)C)cc1)/c2ccc(OP(=O)(O)O)cc2)\c3ccc(cc3)C(C)C

> <MMDid>
31771

> <Molecular_Formula>
C29H36NO5P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.233111

$$$$

  SciTegic01210910592D

 49 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 14  2  0
  7 14  1  0
 10 14  1  0
 15  8  1  1
 12 15  1  0
 16  9  1  1
 13 16  1  0
 15 16  1  0
 17 10  1  1
 11 17  1  0
 11 18  1  0
 17 19  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 25 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 29 37  2  0
 30 37  1  0
 33 37  1  0
 38 31  1  1
 35 38  1  0
 39 32  1  1
 36 39  1  0
 38 39  1  0
 40 33  1  1
 34 40  1  0
 34 41  1  0
 40 42  1  0
 35 43  1  0
 36 43  1  0
 41 43  1  0
 41 44  2  0
 42 45  2  0
 42 46  1  0
M  CHG  3  23  -1  46  -1  47   2
M  END
> <Source_Id>
D01854

> <Synonyms>
Mitiglinide calcium hydrate (JAN)
 Mitiglinide calcium dihydrate
 Glufast (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitiglinide calcium hydrate (JAN)

> <Canonical_Smiles>
O.O.[Ca+2].[O-]C(=O)[C@@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc3ccccc3.[O-]C(=O)[C@@H](CC(=O)N4C[C@H]5CCCC[C@H]5C4)Cc6ccccc6

> <MMDid>
31772

> <Molecular_Formula>
C38H52CaN2O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.3349592

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  7  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 14 16  1  0
 15 17  2  0
  8 18  1  0
  1 19  1  0
  9 19  2  0
 14 20  2  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 10 22  2  0
 19 22  1  0
 11 23  2  0
 13 24  1  0
 23 24  1  0
 12 25  2  0
 23 25  1  0
 22 26  1  0
 20 27  1  0
 21 28  1  0
 26 28  1  0
  2 29  1  0
  3 29  1  0
 24 29  1  0
 18 30  1  0
 25 30  1  0
 27 30  1  0
 26 31  2  0
 27 32  2  0
M  END
> <Source_Id>
D01855

> <Synonyms>
Mozavaptane hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mozavaptane hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c4ccccc14

> <MMDid>
31773

> <Molecular_Formula>
C27H30ClN3O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.20265471

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  3 10  1  0
  9 11  1  0
 12 13  1  0
  4 15  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
 14 17  2  0
 14 18  1  0
  9 20  1  0
 17 20  1  0
  1 21  1  0
 17 21  1  0
 19 21  1  0
  2 22  1  0
 18 22  1  0
 19 22  1  0
 10 23  1  0
 11 23  1  0
 12 23  1  0
 16 24  1  0
 13 25  1  0
 18 26  2  0
 19 27  2  0
 24 28  2  0
 24 29  2  0
M  END
> <Source_Id>
D01856

> <Synonyms>
Nifekalant hydrochloride (JAN)
 MS 551
 Shinbit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifekalant hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)N(=O)=O)N(C)C1=O

> <MMDid>
31774

> <Molecular_Formula>
C19H28ClN5O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.17789771

$$$$

  SciTegic01210910592D

 51 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  7 10  1  0
  8 13  1  0
 11 13  2  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
 14 15  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  2  0
 10 22  1  0
 16 22  1  0
 12 23  1  0
 17 23  1  0
 16 24  1  0
 17 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  2  0
 31 34  1  0
 32 37  1  0
 35 37  2  0
 36 37  1  0
 33 38  1  0
 35 39  1  0
 38 39  2  0
 38 42  1  0
 39 43  1  0
 40 44  2  0
 41 45  2  0
 34 46  1  0
 40 46  1  0
 36 47  1  0
 41 47  1  0
 40 48  1  0
 41 48  1  0
M  END
> <Source_Id>
D01857

> <Synonyms>
Olanexidine hydrochloride hydrate (JAN)
 Olanexidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olanexidine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.CCCCCCCCNC(=N)NC(=N)NCc1ccc(Cl)c(Cl)c1.CCCCCCCCNC(=N)NC(=N)NCc2ccc(Cl)c(Cl)c2

> <MMDid>
31775

> <Molecular_Formula>
C34H58Cl6N10O

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
10

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
832.29262126

$$$$

  SciTegic01210910592D

 33 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  2  0
  1  6  1  0
  5  7  2  0
  2  8  1  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
 12 13  1  0
  7 15  1  0
 12 15  1  0
  6 16  2  0
 14 16  1  0
  8 17  2  0
  9 18  2  0
 10 19  2  0
 17 19  1  0
 11 20  2  0
 16 20  1  0
 14 21  2  0
 17 22  1  0
 18 22  1  0
 15 23  2  0
 18 23  1  0
 21 25  1  0
 24 26  1  0
 19 27  1  0
 20 28  1  0
 21 28  1  0
 22 29  2  0
 24 29  1  0
 24 30  1  1
 25 30  2  0
 13 31  1  0
 23 31  1  0
 26 31  1  0
 25 32  1  0
 26 33  2  0
M  END
> <Source_Id>
D01858

> <Synonyms>
Panazepide (JAN)
 Pranazepide
 FK 480
 FR 120480

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panazepide (JAN)

> <Canonical_Smiles>
OC(=N[C@@H]1N=C(c2ccccc2F)c3cccc4CCN(C1=O)c34)c5cc6ccccc6[nH]5

> <MMDid>
31776

> <Molecular_Formula>
C26H19FN4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.1492042

$$$$

  SciTegic01210910592D

 97101  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 21 23  1  0
 22 24  1  0
  1 37  1  0
  2 38  1  0
 13 39  2  0
 14 39  1  0
 25 39  1  0
 15 40  2  0
 16 40  1  0
 26 40  1  0
 27 41  1  0
 28 41  2  0
 17 42  2  0
 41 42  1  0
 18 43  2  0
 42 43  1  0
 19 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 34 48  1  0
 37 48  1  0
 35 49  1  0
 36 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 38 56  1  0
 44 57  1  0
 45 58  1  0
 46 59  1  0
 47 60  1  0
 49 61  1  0
 50 62  1  0
 56 63  1  0
 20 64  1  0
 28 65  1  0
 43 65  1  0
 45 66  1  0
 51 66  2  0
 44 67  1  0
 60 67  2  0
 46 68  1  0
 61 68  2  0
 47 69  1  0
 59 69  2  0
 48 70  1  0
 62 70  2  0
 49 71  1  0
 58 71  2  0
 50 72  1  0
 63 72  2  0
 56 73  1  0
 57 73  2  0
 21 74  1  0
 22 74  1  0
 30 74  1  0
 23 75  1  0
 29 75  1  0
 31 75  1  0
 24 76  1  0
 32 76  1  0
 33 76  1  0
 34 77  1  0
 37 78  1  0
 38 79  1  0
 51 80  1  0
 52 81  2  0
 52 82  1  0
 53 83  2  0
 53 84  1  0
 54 85  2  0
 54 86  1  0
 55 87  2  0
 55 88  1  0
 57 89  1  0
 58 90  1  0
 59 91  1  0
 60 92  1  0
 61 93  1  0
 62 94  1  0
 63 95  1  0
 35 96  1  0
 36 97  1  0
 96 97  1  0
M  END
> <Source_Id>
D01859

> <Synonyms>
Pentetoreotide (JAN)
 Pentetreotide (INN)
 SDZ 215-811

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentetoreotide (JAN)

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(Cc2ccccc2)N=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O

> <MMDid>
31777

> <Molecular_Formula>
C63H87N13O19S2

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1393.568264

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  7 17  2  0
  8 18  2  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  1 21  1  0
 13 21  1  0
 14 21  1  0
 11 22  1  0
 15 22  1  0
 16 22  1  0
 12 23  1  0
 17 23  1  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
 32 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D01860

> <Synonyms>
Perazine dimalonate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perazine dimalonate (JAN)

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccccc24)CC1.OC(=O)CC(=O)O.OC(=O)CC(=O)O

> <MMDid>
31778

> <Molecular_Formula>
C26H33N3O8S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.198838

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 14  1  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 16 20  1  0
  8 21  1  0
 15 21  2  0
  7 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 13 23  1  0
 18 24  2  0
 19 25  2  0
 11 26  1  0
 15 26  1  0
M  END
> <Source_Id>
D01861

> <Synonyms>
Pibutidine hydrochloride (JAN)
 IT 066

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pibutidine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.NC1=C(NC\C=C/COc2cc(CN3CCCCC3)ccn2)C(=O)C1=O

> <MMDid>
31779

> <Molecular_Formula>
C19H25ClN4O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.16151871

$$$$

  SciTegic01210910592D

 63 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  7 15  2  0
  8 15  1  0
  5 16  1  0
  6 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
  3 20  2  0
 12 21  1  0
  4 22  2  0
 20 22  1  0
 14 23  1  0
 15 24  1  0
 20 24  1  0
 21 24  2  0
 16 25  1  0
 21 25  1  0
 17 26  1  0
 22 27  1  0
 25 27  2  0
 18 28  1  1
 19 29  1  1
 23 30  2  0
 23 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 36 37  1  0
 38 40  1  0
 39 41  2  0
 42 43  2  0
 38 46  2  0
 39 46  1  0
 36 47  1  0
 37 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 34 51  2  0
 43 52  1  0
 35 53  2  0
 51 53  1  0
 45 54  1  0
 46 55  1  0
 51 55  1  0
 52 55  2  0
 47 56  1  0
 52 56  1  0
 48 57  1  0
 53 58  1  0
 56 58  2  0
 49 59  1  1
 50 60  1  1
 54 61  2  0
 54 62  1  0
M  CHG  3  31  -1  62  -1  63   2
M  END
> <Source_Id>
D01862

> <Synonyms>
Pitavastatin calcium (JAN)
 NK 104
 Livalo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pitavastatin calcium (JAN)

> <Canonical_Smiles>
[Ca+2].O[C@@H](C[C@@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)[O-].O[C@@H](C[C@@H](O)\C=C\c5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8)CC(=O)[O-]

> <MMDid>
31780

> <Molecular_Formula>
C50H46CaF2N2O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
2

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.2848156

$$$$

  SciTegic01210910592D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  3 10  1  0
  7 10  2  0
  3 11  1  0
  9 12  1  0
  8 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 19 21  2  0
  7 22  1  0
 20 22  2  0
  9 23  1  0
 19 23  1  0
 13 24  1  1
 15 24  2  0
 12 25  2  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 11 27  2  0
 11 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  2 33  1  0
 25 33  1  0
  4 34  1  0
 17 34  1  1
  6 35  1  0
 19 35  1  0
  5 36  1  0
 20 36  1  0
 10 37  1  0
 20 37  1  0
M  CHG  4  28  -1  29  -1  38   1  39   1
M  END
> <Source_Id>
D01863

> <Synonyms>
Cefodizime sodium (JP15)
 CDZM
 Kenicef (TN)
 Neucef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefodizime sodium (JP15)

> <Canonical_Smiles>
[Na+].[Na+].CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)[O-])s3)[O-])\C4=CSC(=N)N4

> <MMDid>
31781

> <Molecular_Formula>
C20H18N6Na2O7S4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.991523

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
 10 11  2  0
  6 12  2  0
 10 13  1  0
 12 13  1  0
  1 14  1  0
  4 14  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
M  END
> <Source_Id>
D01864

> <Synonyms>
Carbazochrome (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbazochrome (JAN/INN)

> <Canonical_Smiles>
CN1CC(O)C2=C\C(=N\NC(=N)O)\C(=O)C=C12

> <MMDid>
31782

> <Molecular_Formula>
C10H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.090941

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  2  0
  9 13  1  0
 11 13  1  0
  4 14  1  0
 10 14  2  0
  5 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
D01865

> <Synonyms>
Pelubiprofen (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pelubiprofen (JAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(\C=C\2/CCCCC2=O)cc1

> <MMDid>
31783

> <Molecular_Formula>
C16H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.125595

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  6  8  2  0
  4  9  2  0
 10 11  2  0
  7 12  2  0
 11 12  1  0
 10 13  1  0
  8 14  1  0
  5 15  2  0
  9 15  1  0
  9 16  1  0
 13 16  2  0
  1 17  1  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
  8 22  1  0
 12 22  1  0
  7 23  1  0
 17 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D01866

> <Synonyms>
Lornoxicam (JAN/USAN/INN)
 Lorcam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lornoxicam (JAN/USAN/INN)

> <Canonical_Smiles>
CN1C(=C(O)c2sc(Cl)cc2S1(=O)=O)C(=Nc3ccccn3)O

> <MMDid>
31784

> <Molecular_Formula>
C13H10ClN3O4S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.98012671

$$$$

  SciTegic01210910592D

 23 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  4  20  -1  21   3  22  -1  23  -1
M  END
> <Source_Id>
D01867

> <Synonyms>
Aluminum monostearate (JP15/NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum monostearate (JP15/NF)

> <Canonical_Smiles>
[OH-].[OH-].[Al+3].CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
31785

> <Molecular_Formula>
C18H37AlO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.25072344

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  1  5  1  0
  6  2  1  1
  7  3  1  1
  7 10  1  0
  8 10  1  0
  6 11  1  0
  9 12  1  0
 11 12  1  0
  8 13  1  0
  4 15  1  0
 14 15  1  0
  5 16  1  0
 14 16  1  0
  9 17  1  0
 13 18  1  0
  2 19  1  0
  4 20  1  1
  5 21  1  1
  8 22  1  1
  9 23  1  1
  3 24  1  0
 10 25  1  1
 11 26  1  1
 12 27  1  1
 13 28  1  1
 14 29  1  1
  6 30  1  0
 17 30  1  0
  7 31  1  0
 18 31  1  0
 15 32  1  1
 17 32  1  1
 16 33  1  1
 18 33  1  1
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D01868

> <Synonyms>
Bekanamycin sulfate (JP15)
 AKM
 Kanendomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bekanamycin sulfate (JP15)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O.OS(=O)(=O)O

> <MMDid>
31786

> <Molecular_Formula>
C18H39N5O14S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.221426

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  2  0
 16  2  1  1
  8 16  1  0
 13 16  1  0
  9 17  1  0
 14 17  1  0
 11 18  1  0
 13 18  1  0
 19 12  1  1
 20 14  1  1
 19 20  1  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 20 22  1  0
 10 23  1  0
 17 24  2  0
 18 25  1  1
 21 26  1  1
 22 27  2  0
 23 28  2  0
  3 29  1  0
 23 29  1  0
M  END
> <Source_Id>
D01869

> <Synonyms>
Ornoprostil (JAN/INN)
 Ronok (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ornoprostil (JAN/INN)

> <Canonical_Smiles>
CCCC[C@@H](C)C[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC(=O)CCCCC(=O)OC

> <MMDid>
31787

> <Molecular_Formula>
C23H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.26684

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 15  1  0
 13 15  1  0
 14 15  1  0
  8 16  2  0
  9 17  2  0
 13 18  1  0
 16 18  1  0
 17 18  1  0
 10 19  2  0
 16 19  1  0
 11 20  2  0
 17 20  1  0
  1 21  1  0
 12 21  1  0
 14 21  1  0
 19 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D01871

> <Synonyms>
Metixene hydrochloride (JAN)
 Methixene hydrochloride (USAN)
 Methixene hydrochloride hydrete
 Trest (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metixene hydrochloride (JAN)

> <Canonical_Smiles>
O.Cl.CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1

> <MMDid>
31788

> <Molecular_Formula>
C20H26ClNOS

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.14236271

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
 15 17  1  0
 16 18  1  0
  9 20  2  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 19 22  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 23 24  1  0
 14 25  1  0
 15 25  1  0
 16 25  1  0
  2 26  1  0
 19 26  1  0
 23 26  1  0
 23 27  2  0
 17 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D01872

> <Synonyms>
Doxapram hydrochloride (JP15/USP)
 Dopram (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxapram hydrochloride (JP15/USP)

> <Canonical_Smiles>
O.Cl.CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4

> <MMDid>
31789

> <Molecular_Formula>
C24H33ClN2O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.21797071

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  1 16  1  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  1  0
 17 19  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 16 21  1  0
 20 21  1  0
M  END
> <Source_Id>
D01873

> <Synonyms>
Terodiline hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terodiline hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CC(CC(c1ccccc1)c2ccccc2)NC(C)(C)C

> <MMDid>
31790

> <Molecular_Formula>
C20H28ClN

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.19102671

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  7 14  2  0
  8 14  1  0
 11 15  2  0
 13 15  1  0
 12 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Source_Id>
D01874

> <Synonyms>
Vedaprofen (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vedaprofen (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(c2ccccc2)c3ccccc13

> <MMDid>
31791

> <Molecular_Formula>
C19H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.11503

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Br  0  5
  2  3  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  3 11  1  0
  4 12  2  0
  5 13  2  0
  9 15  1  0
 14 15  1  0
 16  6  1  1
 10 16  1  0
  7 17  2  0
  8 18  2  0
 15 19  2  0
 17 19  1  0
 18 19  1  0
 20  1  1  1
 11 20  1  0
 14 20  1  0
 16 20  1  0
 12 21  1  0
 17 21  1  0
 13 22  1  0
 18 22  1  0
M  CHG  2  20   1  23  -1
M  END
> <Source_Id>
D01875

> <Synonyms>
Tiquizium bromide (JAN/INN)
 Thiaton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiquizium bromide (JAN/INN)

> <Canonical_Smiles>
[Br-].C[N@+]12CCCC[C@H]1CCC(=C(c3cccs3)c4cccs4)C2

> <MMDid>
31792

> <Molecular_Formula>
C19H24BrNS2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.0533536

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
 14 19  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source_Id>
D01876

> <Synonyms>
Pipradrol hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipradrol hydrochloride (JAN)

> <Canonical_Smiles>
Cl.OC(C1CCCCN1)(c2ccccc2)c3ccccc3

> <MMDid>
31793

> <Molecular_Formula>
C18H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.13899171

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  3  6  1  0
  3  7  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  8 12  1  0
 11 12  2  0
  1 13  1  0
  6 13  1  0
  9 13  1  0
 11 14  1  0
  2 16  1  0
  9 16  1  0
  7 21  1  0
 13 21  1  0
 12 22  1  0
 15 22  1  0
 17 22  2  0
 18 22  2  0
 10 23  1  0
 16 23  1  0
 19 23  2  0
 20 23  2  0
M  END
> <Source_Id>
D01877

> <Synonyms>
Mefruside (JP15/USAN/INN)
 Baycaron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mefruside (JP15/USAN/INN)

> <Canonical_Smiles>
CN(CC1(C)CCCO1)S(=O)(=O)c2ccc(Cl)c(c2)S(=O)(=O)N

> <MMDid>
31794

> <Molecular_Formula>
C13H19ClN2O5S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.04239271

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  3 11  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
 14 16  1  0
  5 17  1  0
  6 17  1  0
 10 17  1  0
 13 18  1  0
 15 19  2  0
  4 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D01878

> <Synonyms>
Tolycaine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolycaine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN(CC)CC(=Nc1c(C)cccc1C(=O)OC)O

> <MMDid>
31795

> <Molecular_Formula>
C15H23ClN2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.13972071

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  3  4  2  0
  5  6  1  0
  7 11  1  0
  9 11  1  0
 10 11  1  0
  3 12  1  0
  7 12  1  0
  4 13  1  0
  8 13  2  0
  8 14  1  0
 12 14  2  0
  1 15  1  0
  5 15  1  0
  9 15  1  0
 14 15  1  0
  2 16  1  0
  6 16  1  0
 10 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D01879

> <Synonyms>
Eptazocine hydrobromide (JAN)
 Sedapain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eptazocine hydrobromide (JAN)

> <Canonical_Smiles>
Br.CN1CCC2(C)CC(C1)Cc3ccc(O)cc23

> <MMDid>
31796

> <Molecular_Formula>
C15H22BrNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.0884766

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  5 17  1  0
 11 17  1  0
  4 18  1  0
  5 19  2  0
 12 20  2  0
 12 21  1  0
M  CHG  2  18  -1  22   1
M  END
> <Source_Id>
D01880

> <Synonyms>
Sodium metrizoate (JAN/INN)
 Metrizoate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium metrizoate (JAN/INN)

> <Canonical_Smiles>
[Na+].CN(C(=O)C)c1c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c1I

> <MMDid>
31797

> <Molecular_Formula>
C12H10I3N2NaO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.767232

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  7  1  1  1
  4  8  1  0
  9  5  1  1
  7  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 14 15  1  0
 12 16  1  0
 13 16  1  0
  8 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  1
 11 21  1  1
  2 22  1  0
 10 22  1  0
 12 22  1  1
 10 23  2  0
 13 24  1  1
 14 25  1  1
  3 26  1  0
 16 26  1  1
  9 27  1  0
 17 27  1  0
 15 28  1  1
 17 28  1  1
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D01881

> <Synonyms>
Astromicin sulfate (JP15/USAN)
 Fortimicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Astromicin sulfate (JP15/USAN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)[C@@H](N)[C@H](O[C@@H]2O[C@H](CC[C@@H]2N)[C@@H](C)N)[C@@H](O)[C@H]1N(C)C(=O)CN.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
31798

> <Molecular_Formula>
C17H39N5O14S2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.193497

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 22  1  0
 16 22  2  0
 10 23  1  0
 17 23  2  0
 11 24  1  0
 18 24  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 12 28  1  0
 19 28  1  0
 20 28  1  0
 21 28  1  0
 13 29  2  0
 16 29  1  0
 14 30  2  0
 17 30  1  0
 15 31  2  0
 18 31  1  0
 25 32  2  0
 26 33  2  0
 27 34  2  0
 19 35  1  0
 25 35  1  0
 20 36  1  0
 26 36  1  0
 21 37  1  0
 27 37  1  0
M  END
> <Source_Id>
D01882

> <Synonyms>
Hepronicate (JAN/INN)
 Megrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hepronicate (JAN/INN)

> <Canonical_Smiles>
CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3

> <MMDid>
31799

> <Molecular_Formula>
C28H31N3O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.221287

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  8  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  5 12  1  0
  9 13  2  0
 11 14  2  0
 13 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 12 19  2  0
 14 19  1  0
 12 20  1  0
 15 21  2  0
 15 22  1  0
M  CHG  2  20  -1  23   1
M  END
> <Source_Id>
D01884

> <Synonyms>
Sodium tyropanoate (JAN/INN)
 Tyropanoate sodium (USAN)
 Bilopaque (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium tyropanoate (JAN/INN)

> <Canonical_Smiles>
[Na+].CCCC(=Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I)[O-]

> <MMDid>
31800

> <Molecular_Formula>
C15H17I3NNaO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.824018

$$$$

  SciTegic01210910592D

 45 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 14  1  1  1
  6 15  1  0
 11 16  1  0
 10 17  1  0
  7 18  2  0
 12 19  1  0
 13 20  1  0
  8 21  1  0
 10 22  1  0
 15 23  2  0
 18 23  1  0
 16 24  1  0
 19 24  1  0
 25 26  2  0
 15 27  1  0
 25 27  1  0
 16 28  2  0
 25 28  1  0
 23 29  1  0
 26 29  1  0
 24 30  2  0
 26 30  1  0
 14 31  1  0
 17 31  1  0
 11 32  1  0
 12 32  1  0
 20 32  1  0
 17 33  1  1
 13 34  1  0
 20 35  2  0
 27 36  2  0
 28 37  1  0
 29 38  2  0
 30 39  1  0
 32 40  1  1
  2 41  1  0
 18 41  1  0
  9 42  1  0
 21 42  1  0
 14 43  1  0
 22 43  1  0
 19 44  1  1
 22 44  1  1
 21 45  1  1
 31 45  1  1
M  END
> <Source_Id>
D01885

> <Synonyms>
Pirarubicin (JP15/INN)
 Therarubicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirarubicin (JP15/INN)

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O[C@@H]6CCCCO6)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
31801

> <Molecular_Formula>
C32H37NO12

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.231579

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  8 17  1  0
 14 17  2  0
 10 18  1  0
 14 18  1  0
 19  9  1  1
 20 11  1  1
 19 20  1  0
 15 21  1  0
 16 22  1  0
  6 23  1  0
  7 24  1  0
 25 19  1  1
 21 25  1  0
 26  3  1  1
 12 26  1  0
 17 26  1  0
 25 26  1  0
 27  4  1  1
 15 27  1  0
 20 27  1  0
 13 28  1  0
 22 28  1  0
 27 28  1  0
 18 29  2  0
 21 30  1  1
 22 31  2  0
 23 32  2  0
 24 33  2  0
 16 34  1  0
 23 34  1  0
 24 35  1  0
 28 35  1  1
M  END
> <Source_Id>
D01886

> <Synonyms>
Hydrocortisone butyrate propionate (JAN)
 Hydrocortisone probutate (USAN)
 Hydrocortisone buteprate
 Pandel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone butyrate propionate (JAN)

> <Canonical_Smiles>
CCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)COC(=O)CC

> <MMDid>
31802

> <Molecular_Formula>
C28H40O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.277405

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
  6 17  1  0
 13 18  1  0
 18 20  2  0
 14 21  1  0
 19 21  2  0
 18 22  1  0
 19 22  1  0
  7 23  1  0
  9 23  1  0
 17 23  1  0
  8 24  1  0
 10 24  1  0
 19 24  1  0
 17 25  2  0
  2 26  1  0
 15 26  1  0
  3 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D01887

> <Synonyms>
Bunazosin hydrochloride (JP15)
 Detantol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunazosin hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CCCC(=O)N1CCCN(CC1)C2=Nc3cc(OC)c(OC)cc3C(=N)N2

> <MMDid>
31803

> <Molecular_Formula>
C19H28ClN5O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.18806771

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  5  2  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  4  9  1  0
  6  9  2  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  8 13  1  0
 12 13  1  0
  7 14  1  0
 10 14  1  0
  7 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D01888

> <Synonyms>
Safrazine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Safrazine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(CCc1ccc2OCOc2c1)NN

> <MMDid>
31804

> <Molecular_Formula>
C11H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.09785571

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  3  0
  6  7  1  0
  2 11  1  0
  3 11  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
  4 17  1  0
  5 17  1  0
 12 17  1  0
 14 17  1  0
  7 18  1  0
  9 18  1  0
 16 18  1  0
 10 19  1  0
 13 19  1  0
 16 19  1  0
 13 20  2  0
 15 21  2  0
 16 22  2  0
 10 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D01889

> <Synonyms>
Imiprothrin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imiprothrin (JAN)

> <Canonical_Smiles>
CC(=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C)C

> <MMDid>
31805

> <Molecular_Formula>
C17H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.157958

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  1 10  1  0
  2 10  1  0
  7 10  1  0
  3 11  1  0
  5 11  1  0
  4 12  1  0
 11 12  2  0
  6 13  1  0
  9 14  1  0
  9 15  2  0
 14 16  1  0
 12 17  1  0
 13 17  2  0
 13 18  1  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 17 21  1  0
 19 21  2  0
 14 22  2  0
 19 23  1  0
 20 24  2  0
  8 25  1  0
 20 25  1  0
 15 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D01890

> <Synonyms>
Repirinast (JAN/USAN/INN)
 Romet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Repirinast (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)CCOC(=O)C1=CC(=O)c2c(O)nc3c(C)c(C)ccc3c2O1

> <MMDid>
31806

> <Molecular_Formula>
C20H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.141974

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  2  0
  3  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  2  0
 13 17  1  0
 16 17  1  0
  9 18  2  0
 10 18  1  0
 19 11  1  1
 20 14  1  1
 19 20  1  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 20 22  1  0
 12 23  1  0
 17 24  1  1
 21 25  2  0
 22 26  1  1
 23 27  2  0
  1 28  1  0
 23 28  1  0
 16 29  1  0
 18 29  1  0
M  END
> <Source_Id>
D01891

> <Synonyms>
Enprostil (JAN/USAN/INN)
 Camleed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enprostil (JAN/USAN/INN)

> <Canonical_Smiles>
COC(=O)CCC=C=CC[C@H]1[C@H](\C=C\[C@H](O)COc2ccccc2)[C@@H](O)CC1=O

> <MMDid>
31807

> <Molecular_Formula>
C23H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.18859

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  4 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D01892

> <Synonyms>
Ethyl icosapentate (JP15)
 Epadel S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl icosapentate (JP15)

> <Canonical_Smiles>
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\CC

> <MMDid>
31808

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  6  9  1  0
  7 10  1  0
 11 13  2  0
 12 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
  3 22  1  0
 17 22  2  0
 10 23  2  0
 16 23  1  0
  1 24  1  0
  4 24  1  0
 18 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 17 30  1  0
 18 31  2  0
  2 32  1  0
  7 32  1  0
M  END
> <Source_Id>
D01893

> <Synonyms>
Iopromide (JAN/USP/INN)
 Proscope (TN)
 Ultravist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iopromide (JAN/USP/INN)

> <Canonical_Smiles>
COCC(=Nc1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=O)N(C)CC(O)CO)c1I)O

> <MMDid>
31809

> <Molecular_Formula>
C18H24I3N3O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.869746

$$$$

  SciTegic01210910592D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  5  9  2  0
  6 10  2  0
 11 12  1  0
  5 18  1  0
  6 18  1  0
 13 18  2  0
 19 14  1  1
 17 19  1  0
  7 20  1  0
 15 20  2  0
  8 21  1  0
 11 22  1  0
 21 22  1  0
 23 16  1  1
 19 23  1  0
 15 24  1  0
 21 24  2  0
 25 16  1  1
  9 26  1  0
 13 27  1  0
 26 27  2  0
 14 28  1  0
 10 29  1  0
 23 30  1  0
 22 31  2  0
 25 31  1  0
 28 32  1  0
 30 32  1  0
 30 33  1  1
 24 34  1  0
 31 34  1  0
 12 35  1  0
 17 35  1  0
 25 35  1  0
 26 36  1  0
 29 37  2  0
 33 38  2  0
  1 39  1  0
 20 39  1  0
  2 40  1  0
 27 40  1  0
  3 41  1  0
 32 41  1  1
  4 42  1  0
 33 42  1  0
 28 43  1  1
 29 43  1  0
M  END
> <Source_Id>
D01894

> <Synonyms>
Rescimetol (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rescimetol (JAN/INN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@H]1C(=O)OC)OC(=O)\C=C\c6ccc(O)c(OC)c6

> <MMDid>
31810

> <Molecular_Formula>
C33H38N2O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.262818

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  9  1  1  1
  5  9  1  0
 10  2  1  1
  5 10  1  0
  3 11  1  0
  6 11  2  0
 12  7  1  1
  9 12  1  0
 13  8  1  1
 10 13  1  0
 12 13  1  0
  4 14  1  0
  6 15  1  0
 14 15  2  0
 11 16  1  0
 14 17  1  0
 16 19  2  0
  7 20  1  0
  8 20  1  0
 19 20  1  0
 16 21  1  0
 15 24  1  0
 18 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D01895

> <Synonyms>
Tripamide (JAN/USAN/INN)
 Normonal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tripamide (JAN/USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc(ccc1Cl)C(=NN2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2)O

> <MMDid>
31811

> <Molecular_Formula>
C16H20ClN3O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.09139071

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
 10 11  1  0
  9 12  1  0
  5 13  1  0
  9 15  1  0
 14 15  2  0
  6 16  1  0
  7 16  1  0
 10 17  2  0
 14 17  1  0
 11 18  2  0
 15 18  1  0
  8 19  1  0
 12 20  1  0
 18 21  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 19 25  1  0
 24 25  1  0
 20 26  2  0
 13 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D01896
DB01166

> <Synonyms>
Cilostazol (JP15/USAN/INN)
 Pletal (TN)
Cilostazol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Cilostazol (JP15/USAN/INN)

> <Canonical_Smiles>
O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1

> <MMDid>
31812

> <Molecular_Formula>
C20H27N5O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.216475

$$$$

  SciTegic01210910592D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
  2 12  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  2  0
 19 20  1  0
 24  3  1  1
 21 24  1  0
 25  4  1  1
 17 25  1  0
 26  5  1  1
 27  6  1  1
 28 19  1  1
 21 28  1  0
 18 29  1  0
 24 29  1  0
 22 30  1  0
 12 31  1  0
 16 32  1  0
 22 33  1  0
 23 34  1  0
 35 36  1  0
 26 37  1  0
 35 37  1  0
 28 38  1  0
 30 39  1  0
 38 39  1  0
 27 40  1  0
 36 41  1  0
 42  7  1  1
 23 42  1  0
 40 42  1  0
  8 43  1  0
  9 43  1  0
 35 43  1  1
 20 44  2  0
 29 45  1  1
 30 46  1  1
 31 47  2  0
 32 48  2  0
 33 49  2  0
 36 50  1  1
 10 51  1  0
 39 51  1  1
 25 52  1  0
 33 52  1  0
 27 53  1  0
 34 53  1  0
 26 54  1  0
 41 54  1  0
 32 55  1  0
 40 55  1  1
 34 56  1  1
 37 56  1  1
 38 57  1  1
 41 57  1  1
 31 58  1  0
 42 58  1  0
M  END
> <Source_Id>
D01897

> <Synonyms>
Rokitamycin (JP15/INN)
 RKM
 Ricamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rokitamycin (JP15/INN)

> <Canonical_Smiles>
CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](C[C@@]1(C)OC(=O)CC)O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)\C=C\C=C\C[C@H](C)OC(=O)C[C@H](O)[C@H]3OC)[C@@H](O)[C@@H]2N(C)C

> <MMDid>
31813

> <Molecular_Formula>
C42H69NO15

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
827.466724

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  8 11  1  0
 14 16  1  0
 15 17  2  0
 12 18  1  0
 13 19  2  0
  9 22  1  0
 20 23  1  0
 21 24  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 28  2  0
 19 28  1  0
 10 29  1  0
 25 29  1  0
 11 30  1  0
 20 31  1  0
 21 31  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 22 34  1  0
 23 34  1  0
 24 34  1  0
 29 35  2  0
 30 36  2  0
 30 37  1  0
 31 37  1  0
M  END
> <Source_Id>
D01898

> <Synonyms>
Haloperidol decanoate (JAN/USAN)
 Halomonth (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Haloperidol decanoate (JAN/USAN)

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <MMDid>
31814

> <Molecular_Formula>
C31H41ClFNO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.27589991

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  8  9  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
 16 17  1  0
 18 20  2  0
 21 19  1  1
 20 21  1  0
 18 22  1  0
 23 10  1  1
 11 24  1  0
  8 25  1  0
  9 26  1  0
 27 22  1  1
  1 29  1  0
  2 29  1  0
 23 29  1  0
 24 29  1  0
 30  3  1  1
 14 30  1  0
 16 30  1  0
 21 30  1  0
 31  4  1  1
 15 31  1  0
 19 31  1  0
 28 31  1  0
 32  5  1  1
 12 32  1  0
 23 32  1  0
 27 32  1  0
 33  6  1  1
 17 33  1  0
 20 33  1  0
 34  7  1  1
 13 34  1  0
 27 34  1  0
 33 34  1  0
 22 35  2  0
 25 36  2  0
 25 37  1  0
 26 38  2  0
 28 39  2  0
 28 40  1  0
 24 41  1  1
 26 41  1  0
M  CHG  4  37  -1  40  -1  42   1  43   1
M  END
> <Source_Id>
D01899

> <Synonyms>
Carbenoxolone sodium (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbenoxolone sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)[O-])OC(=O)CCC(=O)[O-]

> <MMDid>
31815

> <Molecular_Formula>
C34H48Na2O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.319545

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
 13  1  1  1
 12 13  1  0
  2 14  1  0
  7 15  2  0
  8 15  1  0
 11 15  1  0
 16 11  1  1
  9 17  1  0
 17 18  1  1
 13 19  1  0
 16 20  1  0
 16 21  1  0
 18 21  2  0
 10 22  1  0
 17 22  1  0
 19 22  1  0
 14 23  2  0
 18 24  1  0
 19 25  2  0
 20 26  2  0
 20 27  1  0
 12 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D01900

> <Synonyms>
Alacepril (JP15/INN)
 Cetapril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alacepril (JP15/INN)

> <Canonical_Smiles>
C[C@@H](CSC(=O)C)C(=O)N1CCC[C@@H]1C(=N[C@H](Cc2ccccc2)C(=O)O)O

> <MMDid>
31816

> <Molecular_Formula>
C20H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.156244

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
  1 14  1  0
 13 14  1  0
 10 15  1  0
 12 15  2  0
  8 16  2  0
 12 17  1  0
  9 18  2  0
 16 18  1  0
 11 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
  4 21  1  0
  5 21  1  0
 13 22  1  0
 16 22  1  0
 17 22  1  0
 18 25  1  0
 19 25  1  0
 15 26  1  0
 21 26  1  0
 23 26  2  0
 24 26  2  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D01902

> <Synonyms>
Dimetotiazine mesilate (JAN)
 Fonazine mesylate (USAN)
 Banistyl(TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetotiazine mesilate (JAN)

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccc(cc13)S(=O)(=O)N(C)C)N(C)C.CS(=O)(=O)O

> <MMDid>
31817

> <Molecular_Formula>
C20H29N3O5S3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.126935

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  9 11  1  0
 10 12  1  0
  3 14  1  0
  7 15  1  0
  9 15  1  0
 13 15  2  0
 16 10  1  1
  8 17  1  0
 13 18  1  0
 17 18  2  0
 16 19  1  0
 11 22  1  0
 19 22  2  0
 14 23  2  0
 16 23  1  0
 14 24  1  0
 19 25  1  0
 20 26  2  0
 21 27  2  0
  5 28  1  0
 20 28  1  0
  6 29  1  0
 21 29  1  0
 17 30  1  0
 20 30  1  0
 18 31  1  0
 21 31  1  0
  4 32  1  0
 12 32  1  0
M  END
> <Source_Id>
D01903

> <Synonyms>
Docarpamine (JAN/INN)
 Tanadopa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Docarpamine (JAN/INN)

> <Canonical_Smiles>
CCOC(=O)Oc1ccc(CCN=C(O)[C@@H](CCSC)N=C(C)O)cc1OC(=O)OCC

> <MMDid>
31818

> <Molecular_Formula>
C21H30N2O8S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.172289

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  5  1  0
  4  6  2  0
  1 11  1  0
  7 11  2  0
  3 12  2  0
  4 12  1  0
  9 13  1  0
 10 13  1  0
  5 14  2  0
  6 14  1  0
  8 15  2  0
  7 16  1  0
 15 16  1  0
 12 17  1  0
 13 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
  8 26  1  0
 11 26  1  0
 17 27  1  1
 20 27  2  0
 18 28  1  1
 21 28  2  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 25 32  1  0
 31 32  1  0
 19 33  1  0
 22 33  1  0
 23 33  1  0
 14 34  1  0
 16 35  2  0
 20 36  1  0
 21 37  1  0
 22 38  2  0
 24 39  2  0
 24 40  1  0
  9 41  1  0
 23 41  1  1
 10 42  1  0
 25 42  1  0
M  CHG  2  34  -1  43   1
M  END
> <Source_Id>
D01904

> <Synonyms>
Cefpiramide sodium (JP15/USAN)
 CPM
 Suncefal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpiramide sodium (JP15/USAN)

> <Canonical_Smiles>
[Na+].CC1=CC(=O)C(=CN1)C(=N[C@H](C(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)c5ccc([O-])cc5)O

> <MMDid>
31819

> <Molecular_Formula>
C25H23N8NaO7S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.102884

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Hg  0  2
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D01905

> <Synonyms>
Mercuric chloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mercuric chloride (JAN)

> <Canonical_Smiles>
[Cl-].[Cl-].[Hg+2]

> <MMDid>
31820

> <Molecular_Formula>
Cl2Hg

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.90352042

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  2  0
 13  1  1  1
  7 13  1  0
  5 14  2  0
  6 14  1  0
  8 14  1  0
  9 15  1  0
 11 15  2  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
 12 18  1  0
 15 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 18 23  1  1
 19 24  1  0
M  END
> <Source_Id>
D01906

> <Synonyms>
Dilevalol hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dilevalol hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.C[C@@H](CCc1ccccc1)NC[C@@H](O)c2ccc(O)c(c2)C(=N)O

> <MMDid>
31821

> <Molecular_Formula>
C19H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.15537071

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  1  0
  7 12  1  0
  2 13  2  0
  4 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  2  0
 10 15  1  0
  2 16  1  0
  8 16  1  0
  9 16  1  1
  5 17  1  1
  6 18  1  1
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
D01907

> <Synonyms>
Fludarabine phosphate (JAN/USP)
 Fludara (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludarabine phosphate (JAN/USP)

> <Canonical_Smiles>
Nc1nc(F)nc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O

> <MMDid>
31822

> <Molecular_Formula>
C10H13FN5O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.0536652

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
  8 12  2  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 11 15  2  0
 12 16  1  0
 15 16  1  0
 14 17  2  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
  9 20  3  0
 11 21  1  0
 14 21  1  0
 13 22  1  0
 18 23  2  0
 19 24  2  0
 22 25  2  0
 22 26  2  0
  4 27  1  0
 18 27  1  0
 10 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D01908

> <Synonyms>
Nilvadipine (JP15/USAN/INN)
 Nivadil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nilvadipine (JP15/USAN/INN)

> <Canonical_Smiles>
COC(=O)C1=C(NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC(C)C)C)C#N

> <MMDid>
31823

> <Molecular_Formula>
C19H19N3O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.127387

$$$$

  SciTegic01210910592D

 41 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
 10 12  1  0
 13 16  1  0
 14 16  1  0
  8 17  1  0
  9 18  2  0
 16 18  1  1
 15 19  2  0
 19 20  1  0
 20 21  2  0
  1 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 13 23  1  0
 14 23  1  0
  9 24  1  0
 11 25  2  0
 11 26  1  0
 12 27  2  0
 12 28  1  0
 13 29  2  0
  2 30  1  0
 16 30  1  0
  5 31  1  0
  6 31  1  0
  3 32  1  0
 14 32  1  1
  4 33  1  0
 15 33  1  0
M  CHG  2  24  -1  34   1
M  END
> <Source_Id>
D01909

> <Synonyms>
Cefminox sodium (JP15)
 CMNX
 Meicelin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefminox sodium (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Na+].CO[C@]1(N=C([O-])CSCC(N)C(=O)O)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
31824

> <Molecular_Formula>
C16H34N7NaO14S3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.122361

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
D01910

> <Synonyms>
Iodoform (JP15/USP)
 Iodoform (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodoform (JP15/USP)

> <Canonical_Smiles>
IC(I)I

> <MMDid>
31825

> <Molecular_Formula>
CHI3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.721229

$$$$

  SciTegic01210910592D

 59 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  8  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 18  2  1  1
 19  3  1  1
 20  4  1  1
 10 21  1  0
 14 22  2  0
 14 23  1  0
 15 24  1  0
 12 25  1  0
 18 25  1  0
 11 26  2  0
 16 27  1  0
 17 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 21 32  2  0
 26 32  1  0
 22 33  1  0
 28 33  1  0
 23 34  2  0
 22 35  1  0
 21 36  1  0
 23 36  1  0
 32 37  1  0
 34 37  1  0
 33 38  2  0
 34 38  1  0
 19 39  1  0
 24 39  1  0
 20 40  1  0
 27 40  1  0
 35 41  1  1
  8 42  1  0
 17 42  1  0
 35 42  1  0
  5 43  1  0
  6 43  1  0
 24 43  1  1
 25 44  2  0
 26 45  1  0
 27 46  1  1
 36 47  2  0
 37 48  2  0
 38 49  1  0
 41 50  2  0
 42 51  1  1
  7 52  1  0
 41 52  1  0
 18 53  1  0
 29 53  1  0
 19 54  1  0
 30 54  1  0
 20 55  1  0
 31 55  1  0
 28 56  1  1
 30 56  1  1
 29 57  1  1
 40 57  1  1
 31 58  1  1
 39 58  1  1
M  END
> <Source_Id>
D01911

> <Synonyms>
Aclarubicin hydrochloride (JP15)
 Aclacinon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aclarubicin hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H]([C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@@H]1C(=O)OC

> <MMDid>
31826

> <Molecular_Formula>
C42H54ClNO15

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.31820171

$$$$

  SciTegic01210910592D

 34 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  1 23  1  0
  2 23  1  0
  7 23  1  0
  8 23  1  0
  9 24  1  0
 11 24  1  0
 12 24  1  0
 13 24  1  0
 10 25  1  0
 14 25  1  0
 15 25  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
 22 31  1  0
M  CHG  6  23   1  24   1  25   1  32  -1  33  -1  34  -1
M  END
> <Source_Id>
D01912

> <Synonyms>
Polidronium chloride (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Polidronium chloride (JAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].[Cl-].C[N+](C)(C\C=C\C[N+](CCO)(CCO)CCO)C\C=C\C[N+](CCO)(CCO)CCO

> <MMDid>
31827

> <Molecular_Formula>
C22H48Cl3N3O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.26087013

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  5 19  1  0
 15 19  2  0
  6 20  1  0
 16 20  2  0
 19 20  1  0
 15 21  1  0
 16 22  1  0
 21 22  2  0
 23 17  1  1
 24 18  1  1
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 23 30  1  0
 24 30  1  0
 29 31  1  0
 29 32  1  0
 21 34  1  0
 29 34  2  0
 31 35  2  0
 33 35  1  0
 32 36  2  0
 33 36  1  0
 17 37  1  0
 22 37  1  0
 31 37  1  0
 25 38  2  0
 26 39  2  0
 27 40  2  0
 28 41  2  0
 32 42  1  0
 33 43  2  0
 18 44  1  0
 25 44  1  0
 23 45  1  0
 26 45  1  0
 24 46  1  0
 27 46  1  0
 28 47  1  0
 30 47  1  1
M  END
> <Source_Id>
D01913

> <Synonyms>
Riboflavin butyrate (JP15)
 Riboflavin tetrabutyrate
 Hibon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Riboflavin butyrate (JP15)

> <Canonical_Smiles>
CCCC(=O)OC[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](CN1C2=NC(=O)N=C(O)C2=Nc3cc(C)c(C)cc13)OC(=O)CCC

> <MMDid>
31828

> <Molecular_Formula>
C33H44N4O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.305746

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  5  7  2  0
  3  8  1  0
  4  8  1  0
  6  8  1  0
  5  9  1  0
  6 10  2  0
M  END
> <Source_Id>
D01914

> <Synonyms>
Piracetam (JAN/USAN/INN)
 Myocalm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piracetam (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=N)CN1CCCC1=O

> <MMDid>
31829

> <Molecular_Formula>
C6H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.074228

$$$$

  SciTegic01210910592D

 67 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  5  7  1  0
  6  8  2  0
  9 10  2  0
  1 13  1  0
  2 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 16  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 18 20  2  0
 14 21  1  0
 18 21  1  0
 15 23  1  0
 20 24  1  0
 22 24  2  0
 21 25  2  0
 22 25  1  0
  3 26  1  0
 22 26  1  0
 16 27  1  1
 17 28  1  1
 19 29  2  0
 19 30  1  0
  4 33  1  0
 26 33  1  0
 31 33  2  0
 32 33  2  0
 38 40  1  0
 39 41  2  0
 42 43  2  0
 34 46  1  0
 35 46  1  0
 38 47  2  0
 39 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 43 51  1  0
 45 52  1  0
 46 53  1  0
 51 53  2  0
 47 54  1  0
 51 54  1  0
 48 56  1  0
 53 57  1  0
 55 57  2  0
 54 58  2  0
 55 58  1  0
 36 59  1  0
 55 59  1  0
 49 60  1  1
 50 61  1  1
 52 62  2  0
 52 63  1  0
 37 66  1  0
 59 66  1  0
 64 66  2  0
 65 66  2  0
M  CHG  3  30  -1  63  -1  67   2
M  END
> <Source_Id>
D01915

> <Synonyms>
Rosuvastatin calcium (JAN/USAN)
 ZD 4522
 Crestor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosuvastatin calcium (JAN/USAN)

> <Canonical_Smiles>
[Ca+2].CC(C)c1nc(nc(c1\C=C\[C@H](O)C[C@H](O)CC(=O)[O-])c2ccc(F)cc2)N(C)S(=O)(=O)C.CC(C)c3nc(nc(c3\C=C\[C@H](O)C[C@H](O)CC(=O)[O-])c4ccc(F)cc4)N(C)S(=O)(=O)C

> <MMDid>
31830

> <Molecular_Formula>
C44H54CaF2N6O12S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
6

> <O_Count>
12

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.2835136

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 13 15  2  0
 14 16  2  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 13 19  1  0
 14 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 15 25  1  0
 16 26  1  0
 11 27  2  0
 17 27  1  0
 12 28  2  0
 18 28  1  0
 11 29  1  0
 12 30  1  0
 19 31  2  0
 19 32  1  0
 20 33  2  0
 20 34  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 41  1  0
 35 42  1  0
 36 42  1  0
 37 43  1  0
 38 44  1  1
 39 45  1  1
 40 46  1  1
 41 47  1  1
 49 51  1  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 53 54  1  0
 48 55  1  0
 49 55  1  0
 50 56  1  0
 51 57  1  1
 52 58  1  1
 53 59  1  1
 54 60  1  1
M  END
> <Source_Id>
D01916

> <Synonyms>
Iodipamide meglumine (USP)
 Cholografin meglumine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodipamide meglumine (USP)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)CCCCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
31831

> <Molecular_Formula>
C34H48I6N4O16

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1529.733344

$$$$

  SciTegic01210910592D

 35 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
  6 15  2  0
  7 16  2  0
 15 16  1  0
 12 17  1  0
 15 18  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
 12 21  1  0
 18 21  2  0
 16 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 22 30  1  0
 27 30  2  0
 28 30  2  0
M  CHG  2  24  -1  31   1
M  END
> <Source_Id>
D01918

> <Synonyms>
Sivelestat sodium hydrate (JAN)
 Sivelestat sodium (USAN)
 Elaspol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sivelestat sodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.[Na+].CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=NCC(=O)[O-])O

> <MMDid>
31832

> <Molecular_Formula>
C20H29N2NaO11S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.138979

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
 14 15  2  0
 14 16  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 21 22  1  0
 17 23  1  0
  2 25  1  0
  3 25  1  0
  4 26  1  0
  5 26  1  0
 27  6  1  1
 13 27  1  0
 28  7  1  1
 18 29  2  0
 19 29  1  0
 21 29  1  0
 30 20  1  1
 31 24  1  1
 24 32  1  0
 25 33  1  0
 34 26  1  1
 27 35  1  0
 31 35  1  0
 28 36  1  0
 30 36  1  0
 28 37  1  0
 34 38  1  0
 33 39  1  0
 22 40  1  0
 37 40  2  0
 33 41  1  1
 38 41  2  0
  8 42  1  0
  9 42  1  0
 34 42  1  0
 10 43  1  0
 35 43  1  1
 39 43  1  0
 23 44  1  0
 30 44  1  0
 32 44  1  0
 32 45  2  0
 37 46  1  0
 38 47  1  0
 39 48  2  0
 11 49  1  0
 31 49  1  0
 12 50  1  0
 36 50  1  1
M  END
> <Source_Id>
D01919

> <Synonyms>
Soblidotin (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Soblidotin (JAN/INN)

> <Canonical_Smiles>
CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=NCCc2ccccc2)O)OC)N(C)C(=O)[C@H](N=C(O)[C@@H](C(C)C)N(C)C)C(C)C

> <MMDid>
31833

> <Molecular_Formula>
C39H67N5O6

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.509135

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1  9  1  0
  7  9  1  0
  2 10  1  0
  5 11  1  0
  8 12  1  0
 10 12  2  0
  6 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  2  0
  7 17  2  0
 12 17  1  0
 11 18  1  0
 16 18  2  0
 13 19  2  0
 15 19  1  0
 15 20  1  0
 16 20  1  0
  3 22  1  0
 13 22  1  0
  4 23  1  0
 14 23  1  0
  8 24  1  0
 16 24  1  0
 21 24  2  0
M  END
> <Source_Id>
D01920

> <Synonyms>
Tenatoprazole (JAN/INN)
 TU 199

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenatoprazole (JAN/INN)

> <Canonical_Smiles>
COc1ccc2nc([nH]c2n1)S(=O)Cc3ncc(C)c(OC)c3C

> <MMDid>
31834

> <Molecular_Formula>
C16H18N4O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.109962

$$$$

  SciTegic01210910592D

 41 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  1  1
 23 25  1  0
 24 26  1  0
 27 28  1  0
 29 30  1  0
 23 32  1  0
 31 32  2  0
 24 33  2  0
 31 33  1  0
 26 34  2  0
 32 34  1  0
 35 29  1  1
 34 35  1  0
 36 25  1  1
 35 36  1  0
 37 27  1  1
 36 37  1  0
 28 38  1  0
 39 22  1  1
 30 39  1  0
 37 39  1  0
 38 39  1  0
 33 40  1  0
 38 41  1  1
M  END
> <Source_Id>
D01921

> <Synonyms>
Estradiol - testosterone mixt
 Bothermon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol - testosterone mixt

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@H]2O.C[C@]56CC[C@@H]7[C@H](CCC8=CC(=O)CC[C@]78C)[C@H]5CC[C@H]6O

> <MMDid>
31835

> <Molecular_Formula>
C37H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.38656

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  2  0
 12 17  2  0
 13 17  1  0
 16 17  1  0
 14 18  2  0
 15 18  1  0
  8 19  2  0
 18 19  1  0
  9 20  2  0
 19 20  1  0
 10 21  1  0
 11 22  1  0
  7 23  1  0
 21 24  2  0
 22 24  1  0
 20 25  1  0
 23 26  2  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  2  0
 29 30  1  0
 16 31  1  0
 21 31  1  0
 23 31  1  0
 22 32  2  0
M  END
> <Source_Id>
D01922

> <Synonyms>
Pratosartan (JAN/INN)
 KD 3-671

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pratosartan (JAN/INN)

> <Canonical_Smiles>
CCCc1nc2C(=O)CCCCc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5

> <MMDid>
31836

> <Molecular_Formula>
C25H26N6O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.216809

$$$$

  SciTegic01210910592D

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22  1  1  1
 18 22  1  0
 23  2  1  1
 18 23  1  0
 24  3  1  1
 25  4  1  1
  5 26  1  0
 27  6  1  1
 20 28  1  0
 24 28  1  0
 12 29  1  0
 27 29  1  0
 30 19  1  1
 19 31  1  0
 32 14  1  1
 21 33  1  0
 13 34  1  0
 26 35  1  0
 22 36  1  0
 30 36  1  0
 24 37  1  0
 25 37  1  0
 25 38  1  0
 35 39  1  0
 38 39  1  0
 31 40  1  0
 41  7  1  1
 16 41  1  0
 32 41  1  0
 42  8  1  1
 15 42  1  0
 40 42  1  0
 43  9  1  1
 23 43  1  0
 44 17  1  1
 20 44  1  0
 21 45  1  0
 26 45  1  0
 28 46  1  1
 33 47  2  0
 33 48  1  0
 35 49  1  1
 43 50  1  0
 45 51  1  1
 10 52  1  0
 29 52  1  1
 11 53  1  0
 39 53  1  1
 27 54  1  0
 34 54  1  0
 31 55  1  1
 34 55  1  1
 30 56  1  0
 40 56  1  1
 32 57  1  0
 42 57  1  0
 36 58  1  1
 43 58  1  0
 37 59  1  1
 44 59  1  0
 38 60  1  0
 45 60  1  0
 41 61  1  0
 44 61  1  0
M  CHG  2  48  -1  62   1
M  END
> <Source_Id>
D01923

> <Synonyms>
Semduramicin sodium (JAN/USAN)
 UK 61689-2
 Aviax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Semduramicin sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CO[C@@H]1CC[C@@H](O[C@@H]2C[C@H](O[C@@H]2[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@H](C)C6O[C@](O)(CC(=O)[O-])C(C)[C@@H](O)[C@@H]6OC)O4)[C@@H]7O[C@](C)(O)[C@@H](C)C[C@H]7
C)O[C@H]1C

> <MMDid>
31837

> <Molecular_Formula>
C45H75NaO16

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
894.495285

$$$$

  SciTegic01210910592D

 33 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  6 10  1  0
 11  5  1  1
  3 12  1  0
  6 13  1  0
 12 14  1  1
 10 15  1  1
 11 16  1  0
 14 18  2  0
  7 19  1  0
  8 19  2  0
  8 20  1  0
  9 20  1  0
 11 21  1  0
 15 21  2  0
 10 22  1  0
 17 22  2  0
  1 23  1  0
 13 23  1  0
 17 23  1  0
  4 24  1  0
 12 24  1  0
 16 24  1  0
 13 25  2  0
 14 26  1  0
 15 27  1  0
 16 28  2  0
 17 29  1  0
M  END
> <Source_Id>
D01925

> <Synonyms>
Taltirelin hydrate (JAN)
 Ceredist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Taltirelin hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.CN1C(=N[C@H](CC1=O)C(=N[C@H](Cc2cnc[nH]2)C(=O)N3CCC[C@@H]3C(=N)O)O)O

> <MMDid>
31838

> <Molecular_Formula>
C17H31N7O9

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.218328

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  3  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
  3 23  1  0
  4 23  1  0
 18 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
  5 25  1  0
  6 25  1  0
 19 25  1  0
 22 26  2  0
 24 27  1  0
 22 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D01926

> <Synonyms>
Temiverine hydrochloride hydrate (JAN)
 Urespan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temiverine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
31839

> <Molecular_Formula>
C24H38ClNO4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.24893671

$$$$

  SciTegic01210910592D

 45 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
 11 16  1  0
 14 16  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 36 37  1  0
 33 38  1  0
 36 38  1  0
 34 39  1  0
 37 39  1  0
 35 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  2  0
 40 44  1  0
M  CHG  3  22  -1  44  -1  45   2
M  END
> <Source_Id>
D01927

> <Synonyms>
Calcium diiodostearate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium diiodostearate (JAN)

> <Canonical_Smiles>
[Ca+2].CCCCCCC(I)CCC(I)CCCCCCCC(=O)[O-].CCCCCCC(I)CCC(I)CCCCCCCC(=O)[O-]

> <MMDid>
31840

> <Molecular_Formula>
C36H66CaI4O4

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1110.0765732

$$$$

  SciTegic01210910592D

 41 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  3  20  -1  40  -1  41   2
M  END
> <Source_Id>
D01928

> <Synonyms>
Calcium linoleate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium linoleate (JAN)

> <Canonical_Smiles>
[Ca+2].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-]

> <MMDid>
31841

> <Molecular_Formula>
C36H62CaO4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.4274012

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  3  7  2  0
  4  8  2  0
  9 11  1  0
 10 11  1  0
 12  9  1  1
 13 10  1  1
  5 14  2  0
  6 15  2  0
 12 16  1  0
 13 17  1  0
 16 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 13 20  1  0
 18 21  2  0
 19 22  1  0
 11 23  1  0
 18 23  1  0
 16 24  1  0
 17 24  1  0
  7 25  1  0
 14 25  1  0
  8 26  1  0
 15 26  1  0
M  CHG  2  20   1  27  -1
M  END
> <Source_Id>
D01929

> <Synonyms>
Tiotropium bromide hydrate (JAN)
 Tiotropium bromide monohydrate
 Spiriva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiotropium bromide hydrate (JAN)

> <Canonical_Smiles>
O.[Br-].C[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)C(O)(c4cccs4)c5cccs5

> <MMDid>
31842

> <Molecular_Formula>
C19H24BrNO5S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.0279286

$$$$

  SciTegic01210910592D

 51 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  2  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 18 20  1  0
 19 21  1  0
 26  1  1  1
 22 26  1  0
  8 27  1  0
 23 27  2  0
 10 28  1  0
 23 28  1  0
 29  9  1  1
 11 30  2  0
 29 30  1  0
 31 22  1  1
 29 31  1  0
 25 32  1  0
 24 33  2  0
 24 34  1  0
 26 35  1  0
 35 32  1  1
 37  2  1  1
 12 37  1  0
 27 37  1  0
 30 37  1  0
 38  3  1  1
 13 38  1  0
 31 38  1  0
 35 38  1  0
 33 39  1  0
 36 39  2  0
 34 40  2  0
 36 40  1  0
 18 41  1  0
 19 41  1  0
 25 41  1  0
 14 42  1  0
 15 42  1  0
 33 42  1  0
 20 43  1  0
 21 43  1  0
 34 43  1  0
 16 44  1  0
 17 44  1  0
 36 44  1  0
 28 45  2  0
 32 46  2  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D01930

> <Synonyms>
Tirilazad mesilate (JAN)
 Tirilazad mesylate
 Freedox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tirilazad mesilate (JAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8.CS(=O)(=O)O

> <MMDid>
31843

> <Molecular_Formula>
C39H56N6O5S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.40329

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ti  0  0
M  END
> <Source_Id>
D01931

> <Synonyms>
Titanium oxide (JP15)
 Titanium dioxide (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Titanium oxide (JP15)

> <Canonical_Smiles>
O.O.[Ti]

> <MMDid>
31844

> <Molecular_Formula>
H4O2Ti

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
1

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.9690771

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  3  1  1
  4  8  2  0
  4  9  1  0
  3 10  2  0
  7 11  1  0
  6 12  2  0
  8 12  1  0
  6 13  1  0
  9 13  2  0
 11 14  1  1
  1 15  1  0
  2 15  1  0
  7 15  1  0
 11 15  1  0
 10 16  1  0
 10 17  1  0
  8 18  1  0
  9 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  2  0
  5 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D01932

> <Synonyms>
Transfluthrin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Transfluthrin (JAN)

> <Canonical_Smiles>
CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc2c(F)c(F)cc(F)c2F

> <MMDid>
31845

> <Molecular_Formula>
C15H12Cl2F4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.01504822

$$$$

  SciTegic01210910592D

 53 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 17 19  1  0
 18 20  2  0
 22 24  1  0
 23 25  1  0
 21 26  1  0
  1 28  1  0
  2 29  1  0
 17 30  2  0
 18 30  1  0
 21 30  1  0
 11 31  2  0
 12 31  1  0
 13 32  2  0
 14 32  1  0
 15 33  1  0
 27 33  2  0
 19 34  2  0
 20 34  1  0
 16 35  2  0
 27 35  1  0
 28 36  2  0
 29 37  2  0
 33 38  1  0
 36 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  1  0
 36 40  1  0
 37 41  1  0
 28 42  1  0
 29 42  1  0
 22 43  1  0
 23 43  1  0
 34 43  1  0
 24 44  1  0
 25 44  1  0
 39 44  1  0
 35 45  1  0
 40 46  2  0
 41 47  2  0
 45 48  2  0
 45 49  2  0
  3 50  1  0
 40 50  1  0
 26 51  1  0
 41 51  1  0
M  END
> <Source_Id>
D01933

> <Synonyms>
Vatanidipine hydrochloride (JAN)
 AE 0047
 Calbren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vatanidipine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCc3ccc(cc3)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C

> <MMDid>
31846

> <Molecular_Formula>
C41H44Cl2N4O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.26379142

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  1  0
  2  5  1  0
  4  5  2  0
  3  6  1  0
  4  6  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
M  END
> <Source_Id>
D01934

> <Synonyms>
Colestimide (JAN)
 Colestilan (INN)
 Cholebine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colestimide (JAN)

> <Canonical_Smiles>
Cc1ncc[nH]1.ClCC2CO2

> <MMDid>
31847

> <Molecular_Formula>
C7H11ClN2O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.05599071

$$$$

  SciTegic01210910592D

 77 83  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  2  9  1  0
 10 11  2  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 12 17  1  0
 16 18  1  0
  3 26  1  0
  8 27  1  0
 19 27  2  0
 23 27  1  0
 19 28  1  0
 22 28  1  0
 24 28  1  0
 13 29  2  0
 25 30  1  0
 29 30  1  0
 20 31  2  0
 20 32  1  0
 14 33  2  0
 29 33  1  0
 21 34  2  0
 31 34  1  0
 21 35  1  0
 32 35  2  0
 30 36  2  0
 42  9  1  1
 15 42  1  0
 37 42  1  0
 39 42  1  0
 43 16  1  1
 31 43  1  0
 37 43  1  0
 38 43  1  0
 22 44  1  0
 44 32  1  1
 36 44  1  0
 40 44  1  0
 38 45  1  0
 39 45  1  0
 41 45  1  0
 33 46  1  0
 36 46  1  0
  4 47  1  0
 34 47  1  0
 38 47  1  1
 23 48  1  0
 24 48  1  0
 25 48  1  0
 17 49  1  0
 18 49  1  0
 37 49  1  1
 26 50  2  0
 40 51  2  0
 41 52  2  0
 45 53  1  1
  5 54  1  0
 35 54  1  0
  6 55  1  0
 40 55  1  0
  7 56  1  0
 41 56  1  0
 26 57  1  0
 39 57  1  1
 58 59  1  0
 58 60  1  0
 59 61  1  0
 58 62  1  1
 59 63  1  1
 60 64  2  0
 60 65  1  0
 61 66  2  0
 61 67  1  0
 68 69  1  0
 68 70  1  0
 69 71  1  0
 68 72  1  1
 69 73  1  1
 70 74  2  0
 70 75  1  0
 71 76  2  0
 71 77  1  0
M  END
> <Source_Id>
D01935

> <Synonyms>
Vinorelbine ditartrate (JAN)
 Vinorelbine tartrate (USP)
 KW 2307
 Navelbine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinorelbine ditartrate (JAN)

> <Canonical_Smiles>
CCC1=CC2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC.O[C@@H]([C@H](O)C(=O)O)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31848

> <Molecular_Formula>
C53H66N4O20

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
4

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1078.427046

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  2  7  2  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
 12 13  2  0
 12 14  1  0
  4 15  2  0
  8 15  1  1
  5 16  1  1
 12 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  7 23  1  0
 10 23  1  1
M  END
> <Source_Id>
D01937

> <Synonyms>
Zanamivir hydrate (JAN)
 Relenza (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zanamivir hydrate (JAN)

> <Canonical_Smiles>
O.CC(=N[C@H]1[C@H](NC(=N)N)C=C(O[C@@H]1[C@@H](O)[C@@H](O)CO)C(=O)O)O

> <MMDid>
31849

> <Molecular_Formula>
C12H22N4O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.143766

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  5 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  1  0
  3 16  2  0
 13 17  2  0
 14 17  1  0
 13 18  1  0
 15 18  2  0
  4 19  2  0
 16 19  1  0
 12 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 20 23  2  0
 21 24  2  0
  6 25  1  0
  7 25  1  0
  8 25  1  0
  9 26  1  0
 10 26  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
 24 28  1  0
M  END
> <Source_Id>
D01939

> <Synonyms>
Ziprasidone hydrochloride hydrate (JAN)
 Ziprasidone hydrochloride (USAN)
 Geodon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ziprasidone hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.OC1=Nc2cc(Cl)c(CCN3CCN(CC3)c4nsc5ccccc45)cc2C1

> <MMDid>
31850

> <Molecular_Formula>
C21H24Cl2N4O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.09970242

$$$$

  SciTegic01210910592D

 54 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
 21 23  1  0
 22 24  1  0
 25 26  2  0
 25 27  1  0
 26 29  1  0
 28 29  2  0
 27 30  2  0
 28 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 23 35  2  0
 29 35  1  0
 24 36  2  0
 30 36  1  0
 23 37  1  0
 24 38  1  0
 31 39  2  0
 31 40  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 47  1  0
 41 48  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  1
 45 51  1  1
 46 52  1  1
 47 53  1  1
M  CHG  2  17  -1  54   1
M  END
> <Source_Id>
D01940

> <Synonyms>
Meglumine sodium amidotrizoate injection (JP15)
 Urovision
 MD 50 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine sodium amidotrizoate injection (JP15)

> <Canonical_Smiles>
[Na+].CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O.CC(=Nc2c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c2I)O

> <MMDid>
31851

> <Molecular_Formula>
C29H34I6N5NaO13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1444.631893

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  2  4  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
D01941

> <Synonyms>
Poloxamer (NF)
 Lutrol F (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Poloxamer (NF)

> <Canonical_Smiles>
CC1CO1.C2CO2

> <MMDid>
31852

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
M  END
> <Source_Id>
D01942

> <Synonyms>
Chlorobutanol (JP15/NF/INN)
 Chloretone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorobutanol (JP15/NF/INN)

> <Canonical_Smiles>
CC(C)(O)C(Cl)(Cl)Cl

> <MMDid>
31853

> <Molecular_Formula>
C4H7Cl3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.95624813

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  4  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 14  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
 16  4  1  1
 17  6  1  1
 16 17  1  0
 18  7  1  1
 16 18  1  0
  8 19  1  0
 20  1  1  1
  9 20  1  0
 14 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 18 21  1  0
 11 22  1  0
 12 22  1  0
 21 22  1  0
 15 23  2  0
 19 24  2  0
 19 25  1  0
 22 26  1  1
M  CHG  2  25  -1  27   1
M  END
> <Source_Id>
D01943

> <Synonyms>
Potassium canrenoate (JP15)
 Canrenoate potassium (USAN)
 Soldactone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium canrenoate (JP15)

> <Canonical_Smiles>
[K+].C[C@]12CCC(=O)C=C1C=C[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CC[C@@]4(O)CCC(=O)[O-]

> <MMDid>
31854

> <Molecular_Formula>
C22H29KO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.1702919

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
  6 17  1  0
 14 17  2  0
 15 17  1  0
 14 18  1  0
 15 19  2  0
  7 20  1  0
 16 21  1  0
 18 22  2  0
 19 22  1  0
 10 23  1  0
 11 23  1  0
 16 23  1  0
  8 24  1  0
  9 24  1  0
 21 24  1  0
 12 25  1  0
 13 25  1  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
  1 28  1  0
 18 28  1  0
  2 29  1  0
 19 29  1  0
  3 30  1  0
 22 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D01944

> <Synonyms>
Cinepazide maleate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinepazide maleate (JAN)

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC.OC(=O)\C=C/C(=O)O

> <MMDid>
31855

> <Molecular_Formula>
C26H35N3O9

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.237332

$$$$

  SciTegic01210910592D

 12  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Pb  0  2
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  3   4  -1   8  -1  12   2
M  END
> <Source_Id>
D01945

> <Synonyms>
Lead acetate (JAN)
 Lead acetate trihydrate
 Lead acetate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lead acetate (JAN)

> <Canonical_Smiles>
O.O.O.[Pb+2].CC(=O)[O-].CC(=O)[O-]

> <MMDid>
31856

> <Molecular_Formula>
C4H12O7Pb

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
1

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.034941

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 14 11  1  1
 12 14  1  0
 15  9  1  1
 16 10  1  1
 15 17  1  0
 16 18  1  0
 17 18  1  0
 14 19  1  0
  2 20  1  0
  3 20  1  0
 15 20  1  0
 16 20  1  0
 11 21  1  0
 19 22  2  0
 13 23  1  0
 19 23  1  0
 17 24  1  0
 18 24  1  0
M  CHG  2  20   1  25  -1
M  END
> <Source_Id>
D01946

> <Synonyms>
Oxitropium bromide (JAN/INN)
 Tersigan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxitropium bromide (JAN/INN)

> <Canonical_Smiles>
[Br-].CC[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
31857

> <Molecular_Formula>
C19H26BrNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.1045216

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  2  0
 16  2  1  1
 12 16  1  0
  8 17  1  0
 13 17  2  0
 10 18  1  0
 13 18  1  0
 19  9  1  1
 20 12  1  1
 19 20  1  0
 14 21  1  0
 15 22  1  0
  7 23  1  0
 24  3  1  1
 11 24  1  0
 17 24  1  0
 25  4  1  1
 14 25  1  0
 20 25  1  0
 19 26  1  0
 21 26  1  0
 24 26  1  0
 16 27  1  0
 22 27  1  0
 25 27  1  0
 26 28  1  1
 15 29  1  0
 18 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 23 34  1  0
 27 34  1  1
M  END
> <Source_Id>
D01948

> <Synonyms>
Dexamethasone valerate (JAN)
 Dexamethasone 17-valerate
 DV-17
 Voalla ointment (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone valerate (JAN)

> <Canonical_Smiles>
CCCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)CO

> <MMDid>
31858

> <Molecular_Formula>
C27H37FO6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.2574182

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 10 12  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  1
 13 20  1  1
 15 20  2  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
  9 22  2  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  7 27  1  0
  9 27  1  0
  8 28  1  0
 17 28  1  1
M  END
> <Source_Id>
D01949

> <Synonyms>
Cefaloglycin (JAN)
 Cephaloglycin anhdyous
 CEG

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefaloglycin (JAN)

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
31859

> <Molecular_Formula>
C18H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.099458

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  1  0
  8  9  1  0
 15  1  1  1
  6 16  1  0
 17 10  1  1
 11 18  2  0
 16 18  1  0
 19 13  1  1
 15 19  1  0
 17 19  1  0
 14 20  2  0
 17 20  1  0
 12 21  2  0
 18 21  1  0
 22 10  1  1
 11 23  1  0
 12 24  1  0
 23 24  2  0
 16 25  2  0
 22 25  1  0
 20 26  1  0
 21 27  1  0
 25 27  1  0
  2 28  1  0
  3 28  1  0
  8 28  1  0
  7 29  1  0
 13 29  1  0
 22 29  1  0
 26 30  2  0
  4 31  1  0
 23 31  1  0
  5 32  1  0
 24 32  1  0
  9 33  1  0
 26 33  1  0
 14 34  1  0
 15 34  1  0
M  END
> <Source_Id>
D01950

> <Synonyms>
Dimethylaminoethyl reserpilinate dihydrochloride (JAN)
 Paratensiol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethylaminoethyl reserpilinate dihydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.COc1cc2[nH]c3[C@@H]4C[C@@H]5[C@H](CN4CCc3c2cc1OC)[C@@H](C)OC=C5C(=O)OCCN(C)C

> <MMDid>
31860

> <Molecular_Formula>
C26H37Cl2N3O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.21102742

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  8  1  0
  6  9  2  0
  8  9  1  0
  9 10  1  0
  7 12  2  0
 10 13  2  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
 14 15  1  0
 11 16  1  0
  2 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D01951

> <Synonyms>
Todralazine hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Todralazine hydrochloride

> <Canonical_Smiles>
Cl.CCOC(=NNc1nncc2ccccc12)O

> <MMDid>
31861

> <Molecular_Formula>
C11H13ClN4O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07270371

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9  1  1  1
  7 10  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
  3 12  1  0
  9 12  1  0
 11 13  1  1
M  END
> <Source_Id>
D01952

> <Synonyms>
L-Methylephedrine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Methylephedrine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.C[C@H]([C@@H](O)c1ccccc1)N(C)C

> <MMDid>
31862

> <Molecular_Formula>
C11H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.10769171

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 13 14  1  0
  5 16  2  0
  6 16  1  0
  7 17  1  0
 15 17  2  0
  8 18  2  0
 15 18  1  0
 10 19  2  0
 17 19  1  0
 20 13  1  1
 19 20  1  0
 21  9  1  1
 20 21  1  0
 22 11  1  1
 21 22  1  0
 12 23  1  0
 16 24  1  0
 25  1  1  1
 14 25  1  0
 22 25  1  0
 23 25  1  0
 23 26  1  1
 24 27  2  0
 18 28  1  0
 24 28  1  0
M  END
> <Source_Id>
D01953

> <Synonyms>
Estradiol benzoate (JP15)
 Ovahormon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol benzoate (JP15)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@H]1CC[C@H]2O

> <MMDid>
31863

> <Molecular_Formula>
C25H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.203845

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
  4 13  2  0
  5 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  2  0
 12 16  1  0
 11 17  2  0
 15 18  1  0
 13 19  1  0
 15 19  1  0
 17 19  1  0
 14 22  1  0
 18 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D01954

> <Synonyms>
Sulfaphenazole (JAN/INN)
 Sulphaphenazole
 Sulfabid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfaphenazole (JAN/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3

> <MMDid>
31864

> <Molecular_Formula>
C15H14N4O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.083747

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  8 10  1  0
  3 11  1  0
  4 11  1  0
  5 11  1  0
  6 11  1  0
  9 12  2  0
 10 13  2  0
  7 14  1  0
 10 14  1  0
  8 15  1  0
  9 15  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  0
 23 25  1  0
 18 26  1  0
 19 26  1  0
 20 26  1  0
 21 26  1  0
 24 27  2  0
 25 28  2  0
 22 29  1  0
 25 29  1  0
 23 30  1  0
 24 30  1  0
 31 33  2  0
 32 34  2  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 37 38  2  0
 35 39  2  0
 38 39  1  0
 36 40  2  0
 37 40  1  0
 39 47  1  0
 41 47  1  0
 42 47  2  0
 43 47  2  0
 40 48  1  0
 44 48  1  0
 45 48  2  0
 46 48  2  0
M  CHG  4  11   1  26   1  41  -1  44  -1
M  END
> <Source_Id>
D01955

> <Synonyms>
Aclatonium napadisilate (JAN)
 Abovis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aclatonium napadisilate (JAN)

> <Canonical_Smiles>
CC(OC(=O)C)C(=O)OCC[N+](C)(C)C.CC(OC(=O)C)C(=O)OCC[N+](C)(C)C.[O-]S(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)[O-]

> <MMDid>
31865

> <Molecular_Formula>
C30H46N2O14S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.23905

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  2  0
 10 11  2  0
  7 12  2  0
 13 15  1  0
 14 16  1  0
  1 19  1  0
  2 19  1  0
 13 19  2  0
  3 20  1  0
  4 20  1  0
 14 20  2  0
  5 21  2  0
  6 21  1  0
  7 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  1  0
 17 23  2  0
 11 24  1  0
 12 25  1  0
 24 25  1  0
 17 26  1  0
 24 26  2  0
 18 27  1  0
 25 28  2  0
 27 29  2  0
 27 30  1  0
 15 31  1  0
 22 31  1  0
 16 32  1  0
 23 32  1  0
 18 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D01956
DB05197

> <Synonyms>
Sofalcone (JAN)
 Solon (TN)
Sofalcone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sofalcone (JAN)

> <Canonical_Smiles>
CC(=CCOc1ccc(\C=C\C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1)C

> <MMDid>
31866

> <Molecular_Formula>
C27H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.20424

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  2  8  1  0
  3  8  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  6 10  1  0
  7 11  2  0
M  END
> <Source_Id>
D01957

> <Synonyms>
Bemegride (JAN/INN)
 Megibal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bemegride (JAN/INN)

> <Canonical_Smiles>
CCC1(C)CC(=NC(=O)C1)O

> <MMDid>
31867

> <Molecular_Formula>
C8H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.094629

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  8  1  0
  1 11  1  0
  2 11  1  0
  5 12  1  0
  6 12  1  0
  9 13  1  0
 10 13  1  0
  7 14  1  0
 12 14  2  0
  8 15  2  0
 14 15  1  0
  9 16  1  0
 11 16  1  0
 13 17  1  1
 10 18  1  0
 15 18  1  0
 21 23  2  0
 22 24  2  0
 21 25  1  0
 22 26  1  0
 19 29  1  0
 20 29  1  0
 23 30  1  0
 24 30  1  0
 27 31  1  0
 28 31  1  0
 25 32  1  0
 30 32  2  0
 26 33  2  0
 32 33  1  0
 27 34  1  0
 29 34  1  0
 31 35  1  1
 28 36  1  0
 33 36  1  0
M  END
> <Source_Id>
D01958

> <Synonyms>
Indenolol hydrochloride (JP15)
 Pulsan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indenolol hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Cl.CC(C)NC[C@H](O)COc1cccc2C=CCc12.CC(C)NC[C@H](O)COc3cccc4CC=Cc34

> <MMDid>
31868

> <Molecular_Formula>
C30H44Cl2N2O4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.26781342

$$$$

  SciTegic01210910592D

122132  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 22  2  0
  2 22  1  0
  3 23  2  0
  4 23  1  0
  5 24  2  0
  6 24  1  0
  7 25  2  0
  8 25  1  0
  9 26  2  0
 10 26  1  0
 11 27  2  0
 16 27  1  0
 12 28  2  0
 17 28  1  0
 13 29  2  0
 18 29  1  0
 14 30  2  0
 19 30  1  0
 15 31  2  0
 20 31  1  0
  1 32  1  0
  2 33  2  0
  3 34  1  0
  4 35  2  0
  5 36  1  0
  6 37  2  0
  7 38  1  0
  8 39  2  0
  9 40  1  0
 10 41  2  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  2  0
 17 48  2  0
 18 49  2  0
 19 50  2  0
 20 51  2  0
 21 52  1  0
 32 53  2  0
 33 53  1  0
 34 54  2  0
 35 54  1  0
 36 55  2  0
 37 55  1  0
 38 56  2  0
 39 56  1  0
 40 57  2  0
 41 57  1  0
 42 58  2  0
 47 58  1  0
 43 59  2  0
 48 59  1  0
 44 60  2  0
 49 60  1  0
 45 61  2  0
 50 61  1  0
 46 62  2  0
 51 62  1  0
 52 63  1  0
 63 64  1  0
 64 65  1  0
 27 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 65 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
 53 92  1  0
 54 93  1  0
 55 94  1  0
 56 95  1  0
 57 96  1  0
 58 97  1  0
 59 98  1  0
 60 99  1  0
 61100  1  0
 62101  1  0
 66102  2  0
 67103  2  0
 68104  2  0
 69105  2  0
 70106  2  0
 71107  2  0
 72108  2  0
 73109  2  0
 74110  2  0
 75111  2  0
 21112  1  0
 66112  1  0
 47113  1  0
 67113  1  0
 48114  1  0
 68114  1  0
 49115  1  0
 69115  1  0
 50116  1  0
 70116  1  0
 51117  1  0
 71117  1  0
 52118  1  0
 76118  1  0
 63119  1  0
 72119  1  0
 64120  1  0
 73120  1  0
 65121  1  0
 74121  1  0
 75122  1  0
 76122  1  0
M  END
> <Source_Id>
D01959

> <Synonyms>
Tannic acid (JP15/USP)
 Tannic acid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tannic acid (JP15/USP)

> <Canonical_Smiles>
Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OCC3OC(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)C(OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)C(OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)C3OC(=O)c%1
0cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10

> <MMDid>
31869

> <Molecular_Formula>
C76H52O46

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
0

> <O_Count>
46

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1700.17299

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  3  6  1  0
  1  7  2  0
  5  8  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  2  0
  1 17  1  0
  5 18  1  0
 15 18  1  0
  9 19  1  1
 11 19  2  0
  7 20  1  0
  8 21  2  0
 17 22  2  0
 20 22  1  0
 10 23  1  0
 12 23  1  0
 13 23  1  0
 11 24  1  0
 12 25  2  0
 14 26  2  0
 14 27  1  0
 21 28  1  0
  3 29  1  0
 13 29  1  1
  2 30  1  0
 15 30  1  0
  4 31  1  0
  6 31  1  0
  4 32  1  0
  7 32  1  0
M  END
> <Source_Id>
D01961

> <Synonyms>
Cefmatilen hydrochloride hydrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefmatilen hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.O\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)SCSc3cnn[nH]3)O)\C4=CSC(=N)N4

> <MMDid>
31870

> <Molecular_Formula>
C15H17ClN8O6S4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.98424371

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
 13 15  1  0
 14 16  1  0
  7 21  1  0
  9 21  1  0
 17 21  2  0
  8 22  1  0
 10 22  1  0
 18 22  2  0
 11 23  1  0
 12 24  1  0
 17 25  1  0
 23 25  2  0
 18 26  1  0
 24 26  2  0
 19 27  1  0
 20 28  1  0
 13 29  1  0
 14 29  1  0
 27 29  1  0
 15 30  1  0
 16 30  1  0
 28 30  1  0
 27 31  2  0
 28 32  2  0
  3 33  1  0
 25 33  1  0
  4 34  1  0
 26 34  1  0
 19 35  1  0
 23 35  1  0
 20 36  1  0
 24 36  1  0
M  END
> <Source_Id>
D01962

> <Synonyms>
Simetride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Simetride (JAN)

> <Canonical_Smiles>
CCCc1ccc(OCC(=O)N2CCN(CC2)C(=O)COc3ccc(CCC)cc3OC)c(OC)c1

> <MMDid>
31871

> <Molecular_Formula>
C28H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.272988

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  7 10  1  0
  5 11  2  0
  6 11  1  0
  8 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source_Id>
D01963

> <Synonyms>
Ibufenac (JAN/USAN/INN)
 Dytransin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibufenac (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)Cc1ccc(CC(=O)O)cc1

> <MMDid>
31872

> <Molecular_Formula>
C12H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.11503

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  2  0
  1 17  1  0
  2 17  1  0
  8 18  1  0
 14 18  2  0
 12 19  1  0
 16 19  1  0
  9 20  2  0
 14 20  1  0
 21 10  1  1
 22 13  1  1
 21 22  1  0
 15 23  1  0
 21 23  1  0
 15 24  1  0
 22 24  1  0
 11 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  1  1
 23 31  1  1
 24 32  1  1
 25 33  2  0
 16 34  1  0
 20 34  1  0
 17 35  1  0
 25 35  1  0
M  END
> <Source_Id>
D01964

> <Synonyms>
Travoprost (JAN/USAN/INN)
 Travatan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Travoprost (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)OC(=O)CCC\C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)COc2cccc(c2)C(F)(F)F

> <MMDid>
31873

> <Molecular_Formula>
C26H35F3O6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.2385746

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  4  9  1  0
  7 10  1  0
  4 11  1  0
  8 12  1  0
 17  1  1  1
 13 17  1  0
 13 18  1  0
 14 18  2  0
 15 18  1  0
  7 19  1  0
 14 19  1  0
 15 20  2  0
  5 21  2  0
  6 22  2  0
 21 22  1  0
 19 23  2  0
 20 23  1  0
 20 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  2  0
  8 30  1  0
 17 30  1  0
  9 31  1  0
 10 31  1  0
 23 31  1  0
 11 32  1  0
 24 33  1  0
 12 34  1  0
 21 34  1  0
 16 35  1  0
 22 35  1  0
M  END
> <Source_Id>
D01965

> <Synonyms>
Silodosin (JAN/INN)
 KMD 3213
 Urief (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Silodosin (JAN/INN)

> <Canonical_Smiles>
C[C@@H](Cc1cc2CCN(CCCO)c2c(c1)C(=N)O)NCCOc3ccccc3OCC(F)(F)F

> <MMDid>
31874

> <Molecular_Formula>
C25H32F3N3O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.2344916

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  2  0
 13 14  1  0
  1 15  2  0
  2 15  1  0
  3 16  2  0
  4 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  2  0
 10 19  1  0
 11 20  2  0
 12 20  1  0
 21 13  1  1
 14 22  1  0
 15 22  1  0
 23 16  1  1
 21 23  1  0
 21 24  1  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 23 27  1  0
 24 27  1  0
 20 28  1  0
 22 29  1  1
 24 30  2  0
M  END
> <Source_Id>
D01966

> <Synonyms>
Ezetimibe (JAN/USAN/INN)
 Zetia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ezetimibe (JAN/USAN/INN)

> <Canonical_Smiles>
O[C@H](CC[C@H]1[C@@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4

> <MMDid>
31875

> <Molecular_Formula>
C24H21F2NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.1489504

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  2  0
  7 12  1  0
 13 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 15 17  1  0
 12 18  1  0
 16 18  1  0
  5 19  1  0
  6 19  1  0
 13 19  1  0
 17 20  2  0
 14 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D01967

> <Synonyms>
diethylaminoethyl p-butylaminobenzoate hydrochloride (JAN)
 p-Butylaminobenzoyldiethylaminoethyl hydrochloride (USAN)
 Calvital liquid (TN)
 T cain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
diethylaminoethyl p-butylaminobenzoate hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCCNc1ccc(cc1)C(=O)OCCN(CC)CC

> <MMDid>
31876

> <Molecular_Formula>
C17H29ClN2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.19175571

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  5 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  END
> <Source_Id>
D01968

> <Synonyms>
Zoledronic acid hydrate (JAN)
 Zoledronic acid (USAN)
 Zometa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zoledronic acid hydrate (JAN)

> <Canonical_Smiles>
O.OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
31877

> <Molecular_Formula>
C5H12N2O8P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.006892

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
 10 11  2  0
  9 13  1  0
  9 14  1  0
 12 15  1  0
  1 20  1  0
  2 20  1  0
 10 21  1  0
 12 21  1  0
 16 21  2  0
 17 22  2  0
 18 22  1  0
 11 23  1  0
 16 24  1  0
 23 24  2  0
 17 25  1  0
 18 26  2  0
 25 27  2  0
 26 27  1  0
 13 28  1  0
 19 28  1  0
 20 28  1  0
 22 28  1  0
 19 29  3  0
  3 30  1  0
 14 30  1  0
 15 30  1  0
  4 31  1  0
 23 31  1  0
  5 32  1  0
 24 32  1  0
  6 33  1  0
 25 33  1  0
  7 34  1  0
 26 34  1  0
  8 35  1  0
 27 35  1  0
M  END
> <Source_Id>
D01969

> <Synonyms>
Gallopamil hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gallopamil hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC

> <MMDid>
31878

> <Molecular_Formula>
C28H41ClN2O5

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.27040071

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
 11 12  1  0
  9 13  1  0
  7 14  1  0
 11 15  1  0
 16  8  1  1
 15 17  1  0
 13 18  1  0
 14 19  1  1
 13 20  1  1
 17 20  2  0
 14 21  1  0
 16 21  1  0
 18 21  1  0
 17 22  1  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
 15 26  1  1
 10 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D01970

> <Synonyms>
Omapatrilat (JAN/USAN/INN)
 BMS 186716

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Omapatrilat (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)[C@H]1CCC[C@H]2SCC[C@@H](N=C(O)[C@H](S)Cc3ccccc3)C(=O)N12

> <MMDid>
31879

> <Molecular_Formula>
C19H24N2O4S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.11775

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 14  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  5 16  2  0
  6 16  1  0
  9 17  2  0
 10 17  1  0
 13 18  1  0
 11 19  1  0
 14 19  2  0
 18 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 21 23  2  0
 20 24  2  0
 20 25  1  0
 22 26  2  0
 12 27  1  0
 17 27  1  0
 14 28  1  0
 21 28  1  0
 22 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D01971

> <Synonyms>
Reglitazar (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Reglitazar (JAN/INN)

> <Canonical_Smiles>
Cc1oc(nc1CCOc2ccc(CC3C(=O)ON=C3O)cc2)c4ccccc4

> <MMDid>
31880

> <Molecular_Formula>
C22H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.137223

$$$$

  SciTegic01210910592D

 69 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
 21  1  1  1
 22  2  1  1
 23  3  1  1
  4 24  1  0
 13 25  2  0
 20 25  1  0
 26  7  1  1
 14 26  1  0
  9 27  1  0
 14 27  1  0
 10 28  1  0
 28 25  1  1
 29  8  1  1
 30 15  1  1
 29 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 34 19  1  1
 15 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 34 40  1  0
 40 41  1  0
 41 42  1  0
 21 43  1  0
 31 43  1  0
 22 44  1  0
 32 44  1  0
 23 45  1  0
 33 45  1  0
 42 46  1  0
 47  5  1  1
 11 47  1  0
 26 47  1  0
 30 47  1  0
 48  6  1  1
 28 48  1  0
 35 48  1  0
 12 49  1  0
 29 49  1  0
 48 49  1  0
 19 50  1  0
 24 51  2  0
 31 52  1  1
 32 53  1  1
 35 54  1  1
 36 55  2  0
 40 56  1  1
 41 57  1  1
 42 58  1  1
 49 59  1  1
 20 60  1  0
 36 60  1  0
 21 61  1  0
 37 61  1  0
 22 62  1  0
 38 62  1  0
 23 63  1  0
 39 63  1  0
 24 64  1  0
 33 64  1  1
 27 65  1  1
 37 65  1  1
 34 66  1  0
 46 66  1  0
 38 67  1  1
 43 67  1  1
 39 68  1  1
 44 68  1  1
 45 69  1  1
 46 69  1  1
M  END
> <Source_Id>
D01972

> <Synonyms>
Lanatoside C (JP15/INN)
 Digilanogen C (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lanatoside C (JP15/INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@@H](OC(=O)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](C)O3)[C@H](C)O2)O[C@@H]5CC[C@@]6(C)[C@@H](CC[C@H]7[C@H]6C[C@H]
(O)[C@]8(C)[C@@H](CC[C@]78O)C9=CC(=O)OC9)C5

> <MMDid>
31881

> <Molecular_Formula>
C49H76O20

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
984.493

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Br  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  9 10  2  0
  5 12  1  0
 11 13  1  0
  9 17  1  0
 11 17  1  0
 14 17  2  0
 15 18  1  0
 16 18  2  0
  6 19  1  0
 19 15  1  1
  7 20  2  0
  8 20  1  0
 14 21  1  0
 18 21  1  0
 10 22  1  0
 21 22  2  0
 16 23  1  0
 22 23  1  0
  1 24  1  0
 12 24  1  0
 19 24  1  0
 13 27  1  0
 20 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D01973

> <Synonyms>
Eletriptan hydrobromide (JAN/USAN)
 Relpax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eletriptan hydrobromide (JAN/USAN)

> <Canonical_Smiles>
Br.CN1CCC[C@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23

> <MMDid>
31882

> <Molecular_Formula>
C22H27BrN2O2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.0976616

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 10  1  0
  5 11  1  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
 13 17  1  0
 10 19  2  0
 15 19  1  0
 10 22  1  0
 16 22  1  0
 14 23  1  0
 18 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D01974

> <Synonyms>
Tilmacoxib (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilmacoxib (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1oc(c2ccc(c(F)c2)S(=O)(=O)N)c(n1)C3CCCCC3

> <MMDid>
31883

> <Molecular_Formula>
C16H19FN2O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.1100422

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  6 11  2  0
  7 11  1  0
  4 12  2  0
  5 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 14 16  2  0
 12 17  1  0
 13 18  1  0
 16 19  1  0
 17 19  2  0
 15 20  2  0
 15 21  1  0
 14 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D01975

> <Synonyms>
Fentiazac (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fentiazac (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1sc(nc1c2ccc(Cl)cc2)c3ccccc3

> <MMDid>
31884

> <Molecular_Formula>
C17H12ClNO2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.02772771

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
 13 10  1  1
 11 13  1  0
 14  8  1  1
 15  9  1  1
 14 16  1  0
 15 17  1  0
 16 17  1  0
 13 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 18 21  2  0
 12 22  1  0
 18 22  1  0
 16 23  1  0
 17 23  1  0
 24 28  1  0
 25 29  1  0
 26 29  2  0
 27 29  2  0
 28 29  1  0
M  CHG  2  19   1  25  -1
M  END
> <Source_Id>
D01976

> <Synonyms>
N-Methylscopolamine methylsulfate (JAN)
 Daipin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
N-Methylscopolamine methylsulfate (JAN)

> <Canonical_Smiles>
COS(=O)(=O)[O-].C[N+]1(C)[C@@H]2CC(C[C@@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
31885

> <Molecular_Formula>
C19H27NO8S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.14574

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  1  0
  2  8  1  0
  6  9  1  0
  7 10  1  0
  3 15  1  0
 11 15  2  0
 12 16  2  0
 11 17  1  0
  4 18  1  0
 17 18  2  0
 13 19  2  0
 16 19  1  0
 13 20  1  0
 12 21  1  0
 20 21  2  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 14 25  2  0
 19 25  1  0
 14 26  1  0
 22 26  2  0
 15 27  1  0
 22 27  1  0
  5 28  1  0
  6 28  1  0
  7 28  1  0
  1 29  1  0
 20 29  1  0
  9 30  1  0
 10 30  1  0
  8 31  1  0
 21 31  1  0
M  END
> <Source_Id>
D01977
DB00317

> <Synonyms>
Gefitinib (JAN/USAN/INN)
 Iressa (TN)
Gefitinib

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Gefitinib (JAN/USAN/INN)

> <Canonical_Smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

> <MMDid>
31886

> <Molecular_Formula>
C22H24ClFN4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.15209691

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6 11  1  0
  7 11  2  0
  8 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  2  0
 12 13  1  0
 14  6  1  1
 13 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
  7 17  1  0
  8 18  2  0
 17 19  2  0
 18 19  1  0
  5 20  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  1 23  1  0
 17 23  1  0
  2 24  1  0
 18 24  1  0
  3 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D01978

> <Synonyms>
Trimetoquinol hydrochloride
 Tretoquinol
 Inolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetoquinol hydrochloride

> <Canonical_Smiles>
Cl.COc1cc(C[C@H]2NCCc3cc(O)c(O)cc23)cc(OC)c1OC

> <MMDid>
31887

> <Molecular_Formula>
C19H24ClNO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.13430171

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  2  0
  5 17  2  0
 11 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  2  0
 12 21  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 28  1  0
 22 29  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  1
 26 32  1  1
 27 33  1  1
 28 34  1  1
M  END
> <Source_Id>
D01979

> <Synonyms>
Iodamide meglumine (USAN)
 Renovue-65 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodamide meglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=NCc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O

> <MMDid>
31888

> <Molecular_Formula>
C19H28I3N3O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.895961

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  2  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  5 11  1  0
 10 11  2  0
  6 12  1  0
  7 13  1  0
 13 10  1  1
 12 14  2  0
  9 15  1  0
 11 16  1  0
  6 17  3  0
  3 18  1  0
  8 18  2  0
  4 19  1  0
  8 19  1  0
 12 19  1  0
  7 20  1  0
 14 20  1  0
 13 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D01980

> <Synonyms>
Luliconazole (JAN/INN)
 Lulicon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Luliconazole (JAN/INN)

> <Canonical_Smiles>
Clc1ccc([C@H]2CS\C(=C(\C#N)/n3ccnc3)\S2)c(Cl)c1

> <MMDid>
31889

> <Molecular_Formula>
C14H9Cl2N3S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.96149442

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  8 16  2  0
  9 16  1  0
 14 16  1  0
  6 17  1  0
  7 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  1
 21 24  1  0
 22 25  1  0
 15 26  1  0
 21 26  1  1
 14 27  1  0
 23 27  2  0
 22 28  2  0
 13 29  1  0
 19 29  1  0
 24 29  1  0
 20 30  2  0
 23 31  1  0
 24 32  2  0
 28 33  1  0
  2 34  1  0
 20 34  1  0
M  END
> <Source_Id>
D01981

> <Synonyms>
Ximelagatran (JAN/USAN/INN)
 Exanta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ximelagatran (JAN/USAN/INN)

> <Canonical_Smiles>
CCOC(=O)CN[C@@H](C1CCCCC1)C(=O)N2CC[C@@H]2C(=NCc3ccc(cc3)C(=NO)N)O

> <MMDid>
31890

> <Molecular_Formula>
C24H35N5O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.26382

$$$$

  SciTegic01210910592D

 43 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
 14  5  1  1
  6 14  1  0
 15 16  2  0
 15 17  1  0
 16 20  1  0
  7 21  2  0
 16 21  1  0
  7 22  1  0
 17 22  2  0
  8 23  2  0
 15 23  1  0
  6 24  1  0
  8 24  1  0
 17 24  1  0
 18 25  2  0
 19 26  2  0
  9 28  1  0
 18 28  1  0
 10 29  1  0
 19 29  1  0
 11 30  1  0
 14 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 18 33  1  0
 13 34  1  0
 19 34  1  0
 11 35  1  0
 27 35  2  0
 31 35  1  0
 32 35  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 38 41  1  0
 39 42  2  0
 39 43  1  0
M  END
> <Source_Id>
D01982

> <Synonyms>
Tenofovir disoproxil fumarate (JAN/USAN)
 Viread (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenofovir disoproxil fumarate (JAN/USAN)

> <Canonical_Smiles>
CC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C.OC(=O)\C=C\C(=O)O

> <MMDid>
31891

> <Molecular_Formula>
C23H34N5O14P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.183992

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Source_Id>
D01983

> <Synonyms>
Sevelamer hydrochloride (JAN/USAN)
 Renagel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sevelamer hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.NCC=C.ClCC1CO1

> <MMDid>
31892

> <Molecular_Formula>
C6H13Cl2NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.03741942

$$$$

  SciTegic01210910592D

 52 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
 29 30  2  0
 25 34  1  0
 32 34  1  0
 26 35  1  0
 29 36  1  0
 31 36  2  0
 30 37  1  0
 31 38  1  0
 37 38  2  0
 33 39  1  0
 35 39  2  0
 34 40  2  0
 35 40  1  0
 32 42  2  0
 39 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 41 44  1  0
 27 46  1  0
 36 46  1  0
 28 47  1  0
 40 47  1  0
 33 48  1  0
 41 48  1  0
 45 48  2  0
M  CHG  3  20  -1  44  -1  49   2
M  END
> <Source_Id>
D01984

> <Synonyms>
Esomeprazole magnesium hydrate (JAN)
 Esomeprazole magnesium (USAN)
 Nexium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esomeprazole magnesium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Mg+2].COc1ccc2nc([n-]c2c1)S(=O)Cc3ncc(C)c(OC)c3C.COc4ccc5nc([n-]c5c4)S(=O)Cc6ncc(C)c(OC)c6C

> <MMDid>
31893

> <Molecular_Formula>
C34H42MgN6O9S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
869.149939

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  7  2  0
  2  8  1  0
  9 10  1  0
  3 16  1  0
  4 17  1  0
 18  5  1  1
  6 19  1  0
  7 20  1  0
 16 20  2  0
  8 21  1  0
 17 21  2  0
 22  9  1  1
 18 22  1  0
 11 23  1  0
 12 24  2  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 12 26  1  0
 18 26  1  0
 14 27  1  0
 19 27  2  0
 13 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 30 15  1  1
 11 31  1  0
 10 32  1  0
 15 33  1  0
 19 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 34 36  2  0
 30 37  1  0
 34 38  1  0
 24 39  1  0
 28 39  1  0
 25 40  2  0
 29 40  1  0
 30 41  1  0
 31 41  2  0
 26 42  2  0
 35 42  1  0
 27 43  1  0
 36 43  1  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 33 47  2  0
 33 48  1  0
 37 49  2  0
 37 50  1  0
 38 51  2  0
 38 52  1  0
M  CHG  8  44  -1  46  -1  48  -1  50  -1  53   1  54   1  55   1  56   1
M  END
> <Source_Id>
D01985

> <Synonyms>
Talaporfin sodium (JAN/USAN)
 Laserphyrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talaporfin sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)[O-])[C@H]4C)c(CC(=N[C@H](CC(=O)[O-])C(=O)[O-])[O-])c5[nH]c(cc1n2)c(C)c5C(=O)O)C(=C3C=C)C

> <MMDid>
31894

> <Molecular_Formula>
C38H37N5Na4O9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.21821

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  8 16  1  0
 14 16  2  0
  9 17  2  0
 14 17  1  0
 11 18  2  0
 16 18  1  0
 19 12  1  1
 18 19  1  0
 20 10  1  1
 19 20  1  0
 21 15  1  1
 20 21  1  0
 15 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 22 26  1  0
 27  4  1  1
 13 27  1  0
 21 27  1  0
 26 27  1  0
 23 28  2  0
 24 29  2  0
 25 30  2  0
 17 31  1  0
 23 31  1  0
 22 32  1  1
 24 32  1  0
 25 33  1  0
 26 33  1  1
M  END
> <Source_Id>
D01986

> <Synonyms>
Estriol tripropionate (JAN)
 Estriol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estriol tripropionate (JAN)

> <Canonical_Smiles>
CCC(=O)O[C@H]1C[C@@H]2[C@H]3CCc4cc(OC(=O)CC)ccc4[C@@H]3CC[C@]2(C)[C@@H]1OC(=O)CC

> <MMDid>
31895

> <Molecular_Formula>
C27H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.25119

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 18 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  2 24  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 22 25  2  0
 23 26  1  0
 19 27  1  0
 22 27  1  0
M  CHG  2  24   1  28  -1
M  END
> <Source_Id>
D01987

> <Synonyms>
Pipethanate ethobromide (JAN)
 Panpurol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipethanate ethobromide (JAN)

> <Canonical_Smiles>
[Br-].CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c3ccccc3)CCCCC1

> <MMDid>
31896

> <Molecular_Formula>
C23H30BrNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.1409066

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 13 15  1  0
 10 16  1  0
 14 16  2  0
 12 17  1  0
  2 18  1  0
  3 18  1  0
 11 18  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  2  0
  4 24  1  0
  7 24  1  0
  8 25  1  0
 17 25  1  0
M  END
> <Source_Id>
D01988

> <Synonyms>
Metofluthrin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metofluthrin (JAN)

> <Canonical_Smiles>
COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F

> <MMDid>
31897

> <Molecular_Formula>
C18H20F4O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.1348578

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  1 17  1  0
  2 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  1  0
 15 20  2  0
 10 21  2  0
 15 21  1  0
 12 22  2  0
 20 22  1  0
 23 13  1  1
 22 23  1  0
 24 11  1  1
 23 24  1  0
 25 16  1  1
 24 25  1  0
 16 26  1  0
 26 27  1  0
 19 28  1  0
 29  3  1  1
 14 29  1  0
 25 29  1  0
 27 29  1  0
 17 30  2  0
 18 31  2  0
 28 32  2  0
 17 33  1  0
 26 33  1  1
 18 34  1  0
 27 34  1  1
 21 35  1  0
 28 35  1  0
M  END
> <Source_Id>
D01989

> <Synonyms>
Estriol diacetate benzoate (JAN)
 Estriol benzoate diacetate
 Holin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estriol diacetate benzoate (JAN)

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2[C@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@@H]3CC[C@]2(C)[C@@H]1OC(=O)C

> <MMDid>
31898

> <Molecular_Formula>
C29H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.21989

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7 20  1  0
 19 21  1  0
  3 24  1  0
 25 20  1  1
 22 25  1  0
 23 25  1  0
 22 26  1  0
 21 27  1  0
 24 28  1  0
 29 30  1  0
 28 31  1  0
 29 31  1  0
 30 32  1  0
 26 33  1  1
 32 34  1  0
 24 35  1  0
 28 36  1  1
 33 36  2  0
  4 37  1  0
 23 37  1  0
 26 37  1  0
 27 38  2  0
 29 39  1  1
 30 40  1  1
 33 41  1  0
 27 42  1  0
 32 42  1  1
 31 43  1  1
 34 43  1  0
  5 44  1  0
 34 44  1  1
M  END
> <Source_Id>
D01990

> <Synonyms>
Clindamycin palmitate hydrochloride (JAN/USP)
 Cleocin pediatric (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clindamycin palmitate hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]1SC)[C@@H](N=C(O)[C@H]2C[C@H](CCC)CN2C)C(C)Cl

> <MMDid>
31899

> <Molecular_Formula>
C34H64Cl2N2O6S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.38621442

$$$$

  SciTegic01210910592D

 32 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
  6 13  1  0
 10 13  2  0
 10 14  1  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  2  0
 17  7  1  1
 19  3  1  1
  8 19  1  0
 15 19  1  0
 17 19  1  0
 20  4  1  1
  9 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
 18 22  1  0
 16 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  CHG  2  22  -1  27   1
M  END
> <Source_Id>
D01991

> <Synonyms>
Ecabet sodium hydrate (JAN)
 Ecabet sodium
 Gastrom (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecabet sodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.[Na+].CC(C)c1cc2CC[C@@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)O)C(=O)[O-]

> <MMDid>
31900

> <Molecular_Formula>
C20H37NaO10S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.200516

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  5  1  0
  3  6  2  0
  3  7  1  0
  1  8  1  0
  2  9  1  0
 10 12  1  0
 11 13  1  0
 15  4  1  1
 14 15  1  0
 16  5  1  1
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
 17 19  1  1
 18 20  1  1
  6 22  1  0
 21 22  2  0
  7 23  2  0
 21 23  1  0
  8 24  1  0
 10 24  1  0
 11 24  1  0
 12 25  1  0
 13 25  1  0
 21 25  1  0
  9 26  1  0
 19 26  1  0
 20 26  1  0
 19 27  2  0
 20 28  2  0
 29 31  1  0
 30 32  1  0
 29 34  1  0
 30 34  1  0
 33 34  1  0
 31 35  2  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 34 41  1  0
M  END
> <Source_Id>
D01992

> <Synonyms>
Tandospirone citrate (JAN/USAN)
 SM 3997
 Sediel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tandospirone citrate (JAN/USAN)

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)O)C(=O)O.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN4CCN(CC4)c5ncccn5

> <MMDid>
31901

> <Molecular_Formula>
C27H37N5O9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.25913

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3 14  2  0
  4 14  1  0
 12 14  1  0
  5 15  2  0
  6 15  1  0
 11 16  1  0
 13 16  1  0
  9 17  1  0
  9 18  2  0
 10 19  2  0
 18 19  1  0
 10 20  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 19 24  1  0
 11 25  1  0
 21 25  2  0
  7 26  1  0
 12 26  1  0
 13 26  1  0
 21 27  1  0
  2 28  1  0
 20 28  1  0
  8 29  1  0
 16 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
D01994

> <Synonyms>
Mosapride citrate hydrate (JAN)
 Mosapride citrate dihydrate
 Gasmotin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mosapride citrate hydrate (JAN)

> <Canonical_Smiles>
O.O.CCOc1cc(N)c(Cl)cc1C(=NCC2CN(Cc3ccc(F)cc3)CCO2)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31902

> <Molecular_Formula>
C27H37ClFN3O12

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
12

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.20498291

$$$$

  SciTegic01210910592D

 79 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  1 15  1  0
  6 16  1  1
  7 17  1  1
  9 18  1  0
  4 19  1  0
 10 19  1  0
 21 23  1  0
 22 24  2  0
 20 25  1  0
 21 26  2  0
 22 26  1  0
 23 27  2  0
 24 27  1  0
 26 28  1  0
 25 29  2  0
 27 29  1  0
 25 30  1  0
 28 31  1  0
 28 32  2  0
 34 36  1  0
 35 37  2  0
 33 38  1  0
 34 39  2  0
 35 39  1  0
 36 40  2  0
 37 40  1  0
 39 41  1  0
 38 42  2  0
 40 42  1  0
 38 43  1  0
 41 44  1  0
 41 45  2  0
 47 49  1  0
 48 50  2  0
 46 51  1  0
 47 52  2  0
 48 52  1  0
 49 53  2  0
 50 53  1  0
 52 54  1  0
 51 55  2  0
 53 55  1  0
 51 56  1  0
 54 57  1  0
 54 58  2  0
 59 63  1  0
 62 63  1  0
 60 64  1  0
 61 64  1  0
 62 64  1  0
 63 65  1  0
 66 70  1  0
 69 70  1  0
 67 71  1  0
 68 71  1  0
 69 71  1  0
 70 72  1  0
 73 77  1  0
 76 77  1  0
 74 78  1  0
 75 78  1  0
 76 78  1  0
 77 79  1  0
M  END
> <Source_Id>
D01995

> <Synonyms>
Inosine pranobex (JAN)
 Isoprinosine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Inosine pranobex (JAN)

> <Canonical_Smiles>
CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.CC(=Nc1ccc(cc1)C(=O)O)O.CC(=Nc2ccc(cc2)C(=O)O)O.CC(=Nc3ccc(cc3)C(=O)O)O.OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(O)ncnc56

> <MMDid>
31903

> <Molecular_Formula>
C52H78N10O17

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
10

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1114.554645

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  9  1  0
  5  9  2  0
  3 10  1  0
  7 10  1  0
  6 11  2  0
  8 12  2  0
  5 13  1  0
  6 14  1  0
  2 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 11 17  1  0
 14 18  2  0
 12 19  1  0
  9 20  1  0
 13 21  1  0
 14 22  1  0
 10 23  1  0
 17 24  2  0
 18 24  1  0
  4 25  1  0
  7 25  1  0
 18 25  1  0
  8 26  1  0
 15 26  1  0
 17 26  1  0
 16 27  2  0
 19 28  2  0
 19 29  1  0
 31 33  1  0
 32 34  2  0
 30 35  1  0
 31 35  2  0
 32 35  1  0
 33 36  2  0
 34 36  1  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  END
> <Source_Id>
D01996

> <Synonyms>
Tosufloxacin tosylate hydrate (JAN)
 Tosufloxacin tosilate
 TFLX
 Ozex (TN)
 Tosuxacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tosufloxacin tosylate hydrate (JAN)

> <Canonical_Smiles>
O.Cc1ccc(cc1)S(=O)(=O)O.NC2CCN(C2)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F

> <MMDid>
31904

> <Molecular_Formula>
C26H25F3N4O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
7

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.1396066

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1 10  1  0
  2 10  1  0
  8 10  2  0
  3 11  1  0
  8 11  1  0
  6 12  2  0
  9 12  1  0
  7 13  2  0
 12 13  1  0
 13 14  1  0
  9 15  2  0
 11 16  2  0
 14 17  2  0
 15 17  1  0
 14 18  1  0
 16 18  1  0
M  END
> <Source_Id>
D01997

> <Synonyms>
Budralazine (JAN/INN)
 Buterazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Budralazine (JAN/INN)

> <Canonical_Smiles>
CC(=C\C(=N\Nc1nncc2ccccc12)\C)C

> <MMDid>
31905

> <Molecular_Formula>
C14H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.137496

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 17  2  0
 16 18  1  0
  1 23  1  0
  2 23  1  0
  9 23  2  0
  3 24  1  0
 10 24  1  0
 11 24  2  0
  4 25  1  0
 12 25  1  0
 19 25  2  0
 13 26  1  0
 20 26  2  0
 15 27  1  0
 20 27  1  0
 28 14  1  1
 29 16  1  1
 28 29  1  0
 21 30  1  0
 22 31  1  0
 19 32  1  0
 33 28  1  1
 30 33  1  0
 34  5  1  1
 17 34  1  0
 26 34  1  0
 33 34  1  0
 35  6  1  1
 21 35  1  0
 29 35  1  0
 18 36  1  0
 31 36  1  0
 35 36  1  0
 27 37  2  0
 30 38  1  1
 31 39  2  0
 32 40  2  0
 36 41  1  1
 22 42  1  0
 32 42  1  0
M  END
> <Source_Id>
D01998

> <Synonyms>
Prednisolone farnesylate (JAN)
 PNF 21
 Farnerate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone farnesylate (JAN)

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)\C)\C)C

> <MMDid>
31906

> <Molecular_Formula>
C36H50O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.36074

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  2 15  1  0
 10 15  2  0
  3 16  2  0
  9 16  1  0
  3 17  1  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 27  1  0
 21 28  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  1
 25 31  1  1
 26 32  1  1
 27 33  1  1
M  END
> <Source_Id>
D01999

> <Synonyms>
Meglumine iotalamate (JP15)
 Iothalamate meglumine (USP)
 Conray (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine iotalamate (JP15)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CN=C(O)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I

> <MMDid>
31907

> <Molecular_Formula>
C18H26I3N3O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.880311

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  8 12  1  0
  7 13  2  0
 10 13  1  0
  7 14  1  0
 11 14  2  0
 10 15  1  0
  1 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  CHG  2  15  -1  20   1
M  END
> <Source_Id>
D02001

> <Synonyms>
Sulfamonomethoxine sodium (JAN)
 Sulfamonomethoxine sodium monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfamonomethoxine sodium (JAN)

> <Canonical_Smiles>
O.[Na+].COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1

> <MMDid>
31908

> <Molecular_Formula>
C11H13N4NaO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.055522

$$$$

  SciTegic01210910592D

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  6  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  7 11  2  0
  5 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
M  CHG  2  12  -1  16   1
M  END
> <Source_Id>
D02002

> <Synonyms>
Isoniazid sodium methanesulfonate hydrate (JAN)
 Isoniazid sodium methanesulfonate monohydrate
 Isoniazid sodium methanesulfonate
 IHMS
 Neoiscotin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoniazid sodium methanesulfonate hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].[O-]S(=O)(=O)CNNC(=O)c1ccncc1

> <MMDid>
31909

> <Molecular_Formula>
C7H10N3NaO5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.023888

$$$$

  SciTegic01210910592D

 58 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 13 23  2  0
 14 24  2  0
  9 27  2  0
 10 27  1  0
 11 28  2  0
 12 28  1  0
 13 29  1  0
 25 29  2  0
 14 30  1  0
 26 30  2  0
 29 30  1  0
 15 31  2  0
 16 31  1  0
 17 32  2  0
 18 32  1  0
 19 33  2  0
 20 33  1  0
 21 34  2  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 35 37  2  0
 26 38  1  0
 36 38  2  0
 27 39  1  0
 28 40  1  0
 39 41  2  0
 40 42  2  0
 39 43  1  0
 40 44  1  0
 31 45  1  0
 41 45  1  0
 32 46  1  0
 42 46  1  0
 35 47  1  0
 43 47  2  0
 45 47  1  0
 36 48  1  0
 44 48  2  0
 46 48  1  0
 33 49  1  0
 34 50  1  0
 49 51  2  0
 49 52  2  0
 50 53  2  0
 50 54  2  0
  1 55  1  0
 37 55  1  0
  2 56  1  0
 38 56  1  0
M  CHG  4  47   1  48   1  57  -1  58  -1
M  END
> <Source_Id>
D02003

> <Synonyms>
Nitroblue tetrazolium chloride (JAN)
 NBT

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitroblue tetrazolium chloride (JAN)

> <Canonical_Smiles>
[Cl-].[Cl-].COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)N(=O)=O)c4ccccc4)c5ccc(c(OC)c5)[n+]6nc(nn6c7ccc(cc7)N(=O)=O)c8ccccc8

> <MMDid>
31910

> <Molecular_Formula>
C40H30Cl2N10O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.17268542

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  3 10  1  0
  7 10  1  0
  5 11  1  0
  9 11  1  0
  4 12  2  0
 13  9  1  1
  6 14  1  0
 10 15  2  0
 12 15  1  0
 13 15  1  0
 11 16  2  0
 12 16  1  0
 14 17  2  0
 16 17  1  0
  1 18  1  0
  8 18  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 22 23  2  0
 22 24  1  0
 25 26  2  0
 27 28  1  0
 23 30  1  0
 27 30  1  0
 25 31  1  0
 29 31  1  0
 24 32  2  0
 33 29  1  1
 26 34  1  0
 30 35  2  0
 32 35  1  0
 33 35  1  0
 31 36  2  0
 32 36  1  0
 34 37  2  0
 36 37  1  0
 21 38  1  0
 28 38  1  0
 33 38  1  0
 34 39  1  0
 37 40  1  0
M  END
> <Source_Id>
D02004

> <Synonyms>
Apomorphine hydrochloride (USP)
 Apokyn (TN)
 Ixense (TN)
 Uprima (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apomorphine hydrochloride (USP)

> <Canonical_Smiles>
O.Cl.Cl.CN1CCc2cccc3c2[C@@H]1Cc4ccc(O)c(O)c34.CN5CCc6cccc7c6[C@@H]5Cc8ccc(O)c(O)c78

> <MMDid>
31911

> <Molecular_Formula>
C34H38Cl2N2O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.21577842

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
 14 16  2  0
 17 12  1  1
 13 18  1  0
 17 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  2  0
 15 24  1  1
 19 24  2  0
  8 25  2  0
  9 25  1  0
 10 25  1  0
 16 26  1  0
 20 26  1  0
 21 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  2  0
 22 30  2  0
 22 31  1  0
 11 35  1  0
 21 35  1  1
 17 36  1  0
 32 36  2  0
 33 36  1  0
 34 36  2  0
M  CHG  4  25   1  27  -1  33  -1  37   1
M  END
> <Source_Id>
D02005

> <Synonyms>
Cefsulodin sodium (JP15/USAN)
 CFS
 Takesulin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefsulodin sodium (JP15/USAN)

> <Canonical_Smiles>
[Na+].OC(=O)C1=C(C[n+]2ccc(cc2)C(=N)[O-])CS[C@H]3[C@@H](N=C(O)[C@H](c4ccccc4)S(=O)(=O)[O-])C(=O)N13

> <MMDid>
31912

> <Molecular_Formula>
C22H19N4NaO8S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.054203

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  6  9  1  0
  7  9  2  0
  3 10  1  0
 11  6  1  1
  2 12  1  0
  4 13  1  0
 12 14  1  1
 10 15  1  1
 11 16  1  0
 14 17  2  0
  7 18  1  0
  8 18  2  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 13 20  2  0
 11 21  1  0
 15 21  2  0
  5 22  1  0
 12 22  1  0
 16 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 27 31  1  1
 28 32  1  1
 29 33  2  0
 29 34  1  0
 30 35  2  0
 30 36  1  0
M  END
> <Source_Id>
D02007

> <Synonyms>
Protirelin tartrate (JP15)
 Hirtonin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Protirelin tartrate (JP15)

> <Canonical_Smiles>
O.O[C@@H]([C@H](O)C(=O)O)C(=O)O.OC(=N)[C@H]1CCCN1C(=O)[C@@H](Cc2cnc[nH]2)N=C(O)[C@H]3CCC(=N3)O

> <MMDid>
31913

> <Molecular_Formula>
C20H30N6O11

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.197259

$$$$

  SciTegic01210910592D

 29 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 12  1  0
  8 12  2  0
  4 13  2  0
  9 14  1  0
 13 14  1  0
  5 15  2  0
 13 15  1  0
 16  9  1  1
  7 17  1  0
  8 18  1  0
 17 18  2  0
 10 19  1  0
 14 20  2  0
 21 12  1  1
 20 21  1  0
 16 22  1  0
 15 23  1  0
 20 23  1  0
  1 24  1  0
 10 24  1  0
 22 24  1  0
 16 25  1  0
 19 25  1  0
 21 25  1  0
 19 26  2  0
 22 27  2  0
 11 28  1  0
 17 28  1  0
 11 29  1  0
 18 29  1  0
M  END
> <Source_Id>
D02008

> <Synonyms>
Tadalafil (JAN/USAN/INN)
 Cialis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tadalafil (JAN/USAN/INN)

> <Canonical_Smiles>
CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c5ccc6OCOc6c5)C1=O

> <MMDid>
31914

> <Molecular_Formula>
C22H19N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.137557

$$$$

  SciTegic01210910592D

 75 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 52 54  1  0
 55 53  1  1
 55 56  1  0
 56 57  1  0
 58 59  1  0
 57 60  1  0
 54 61  1  0
 58 61  1  0
 59 62  1  0
 60 63  1  0
 52 64  1  0
 53 65  1  0
 54 66  1  1
 56 67  1  1
 57 68  1  1
 58 69  1  1
 59 70  1  1
 60 71  1  1
 62 72  2  0
 62 73  1  0
 55 74  1  0
 63 74  1  0
 61 75  1  1
 63 75  1  1
M  END
> <Source_Id>
D02009

> <Synonyms>
Erythromycin lactobionate (JP15/USP)
 EML
 Erythrocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin lactobionate (JP15/USP)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.OC[C@H](O)[C@H](O[C@H]4O
[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
31915

> <Molecular_Formula>
C49H89NO25

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1091.572374

$$$$

  SciTegic01210910592D

 43 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 28 34  1  1
 29 35  1  1
 30 36  1  1
 31 37  1  1
 32 38  2  0
 32 39  1  0
M  CHG  4  13  -1  26  -1  39  -1  40   3
M  END
> <Source_Id>
D02010

> <Synonyms>
Ferric gluconate (JAN)
 Ferric gluconate trihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferric gluconate (JAN)

> <Canonical_Smiles>
O.O.O.[Fe+3].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
31916

> <Molecular_Formula>
C18H39FeO24

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
693.1227498

$$$$

  SciTegic01210910592D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  2  0
 24 33  2  0
 27 33  1  0
 25 34  2  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  1  0
 27 43  2  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  CHG  4  42  -1  44  -1  54   1  55   1
M  END
> <Source_Id>
D02011

> <Synonyms>
Flavin adenine dinucleotide sodium (JP15)
 FAD sodium
 FAD (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flavin adenine dinucleotide sodium (JP15)

> <Canonical_Smiles>
[Na+].[Na+].Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)c2cc1C)[O-]

> <MMDid>
31917

> <Molecular_Formula>
C27H31N9Na2O15P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.12103

$$$$

  SciTegic01210910592D

  9  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  4   5  -1   6   3   7  -1   8  -1
M  END
> <Source_Id>
D02012

> <Synonyms>
Dihydroxyaluminum aminoacetate (JAN/USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroxyaluminum aminoacetate (JAN/USP)

> <Canonical_Smiles>
O.[OH-].[OH-].[Al+3].NCC(=O)[O-]

> <MMDid>
31918

> <Molecular_Formula>
C2H8AlNO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.02178744

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 18  2  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 19 21  2  0
 11 22  1  0
 12 22  1  0
 14 22  1  0
 13 23  1  0
 18 23  1  0
 19 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <Source_Id>
D02013

> <Synonyms>
Clemizole undecylate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clemizole undecylate (JAN)

> <Canonical_Smiles>
CCCCCCCCCCC(=O)O.Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <MMDid>
31919

> <Molecular_Formula>
C30H42ClN3O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.29655471

$$$$

  SciTegic01210910592D

 75 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
  2 27  1  0
  3 27  1  0
 28  4  1  1
  5 28  1  0
 11 29  2  0
 12 29  1  0
 22 29  1  0
 15 30  2  0
 16 30  1  0
 21 30  1  0
 23 31  1  0
 25 31  2  0
 17 32  2  0
 18 32  1  0
 24 33  1  0
 34 13  1  1
 35 21  1  1
 36 23  1  1
 37 22  1  1
 14 38  1  0
 24 39  1  0
 27 40  1  0
 28 41  1  0
 33 42  1  0
 34 43  1  0
 35 44  1  0
 38 45  1  1
 40 46  1  0
 41 47  1  0
 36 48  1  0
 37 49  1  0
 33 51  1  1
 50 52  2  0
 50 53  1  0
 25 54  1  0
 26 54  2  0
 19 55  1  0
 50 55  1  0
 26 56  1  0
 31 56  1  0
 34 57  1  0
 42 57  2  0
 35 58  1  0
 46 58  2  0
 36 59  1  0
 47 59  2  0
 37 60  1  0
 45 60  2  0
 40 61  1  1
 43 61  2  0
 41 62  1  0
 44 62  2  0
 20 63  1  0
 38 63  1  0
 48 63  1  0
 32 64  1  0
 39 65  2  0
 39 66  1  0
 42 67  1  0
 43 68  1  0
 44 69  1  0
 45 70  1  0
 46 71  1  0
 47 72  1  0
 48 73  2  0
 49 74  2  0
 49 75  1  0
M  END
> <Source_Id>
D02014

> <Synonyms>
Angiotensin II (human type) (JAN)
 Delivert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Angiotensin II (human type) (JAN)

> <Canonical_Smiles>
CC[C@@H](C)C(N=C(O)[C@@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@H](N)CC(=O)O)C(C)C)C(=N[C@H](Cc2cnc[nH]2)C(=O)N3CCC[C@@H]3C(=N[C@H](Cc4ccccc4)C(=O)O)O)O

> <MMDid>
31920

> <Molecular_Formula>
C50H71N13O12

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.534517

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 27  1  0
 21 28  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  1
 25 31  1  1
 26 32  1  1
 27 33  1  1
M  END
> <Source_Id>
D02015

> <Synonyms>
Diatrizoate meglumine (USP)
 Cystografin (TN)
 Hypaque (TN)
 Reno (TN)
 Urovist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diatrizoate meglumine (USP)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O

> <MMDid>
31921

> <Molecular_Formula>
C18H26I3N3O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.880311

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  6 11  1  0
  8 11  1  0
  4 12  2  0
  9 13  2  0
 12 13  1  0
  7 14  1  0
  8 15  1  0
 14 15  2  0
  5 16  2  0
 12 16  1  0
 11 17  1  1
 13 17  1  0
 10 18  2  0
 14 18  1  0
 10 19  1  0
 15 19  1  0
  1 20  1  0
  9 20  1  0
 16 20  1  0
 17 21  2  0
M  END
> <Source_Id>
D02016

> <Synonyms>
Ramosetron hydrochloride (JAN)
 YM 060
 Nasea (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ramosetron hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cn1cc(C(=O)[C@H]2CCc3nc[nH]c3C2)c4ccccc14

> <MMDid>
31922

> <Molecular_Formula>
C17H18ClN3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.11383971

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 17 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
M  CHG  2   9  -1  19   1
M  END
> <Source_Id>
D02017

> <Synonyms>
Choline theophylline (JAN)
 Oxtriphylline (USP)
 Choline theophyllinate (INN)
 Theocolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Choline theophylline (JAN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2[n-]cnc2C1=O.C[N+](C)(C)CCO

> <MMDid>
31923

> <Molecular_Formula>
C12H21N5O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.16444

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  3 15  1  0
  4 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 21  5  1  1
 17 21  1  0
 22  6  1  1
 18 22  1  0
 21 22  1  0
 15 23  2  0
 16 24  2  0
 15 25  1  0
 19 25  1  0
 16 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D02018

> <Synonyms>
Hexestrol diacetate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexestrol diacetate (JAN)

> <Canonical_Smiles>
CC[C@H]([C@H](CC)c1ccc(OC(=O)C)cc1)c2ccc(OC(=O)C)cc2

> <MMDid>
31924

> <Molecular_Formula>
C22H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.18311

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  1  1
M  END
> <Source_Id>
D02020

> <Synonyms>
Mitobronitol (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitobronitol (JAN/INN)

> <Canonical_Smiles>
O[C@@H](CBr)[C@H](O)[C@@H](O)[C@@H](O)CBr

> <MMDid>
31925

> <Molecular_Formula>
C6H12Br2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.9102352

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  2  0
  5 12  1  0
 11 12  1  0
  6 13  2  0
  7 14  2  0
 12 15  2  0
 13 15  1  0
 14 15  1  0
  1 16  1  0
  8 16  1  0
 11 16  1  0
  9 17  1  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 19 21  1  0
 20 22  1  0
 19 24  1  0
 20 24  1  0
 23 24  1  0
 21 25  2  0
 21 26  1  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  0
M  END
> <Source_Id>
D02023

> <Synonyms>
Tipepidine citrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipepidine citrate (JAN)

> <Canonical_Smiles>
CN1CCCC(=C(c2cccs2)c3cccs3)C1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
31926

> <Molecular_Formula>
C21H25NO7S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.107246

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  1  0
  3 13  2  0
  4 14  2  0
 13 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  2  0
 10 18  2  0
 16 18  1  0
 13 19  1  0
 15 19  1  0
 16 19  2  0
 14 20  1  0
 11 21  1  0
 12 22  2  0
 20 23  2  0
 20 24  1  0
 17 25  1  0
 18 25  1  0
M  CHG  4  21  -1  24  -1  26   1  27   1
M  END
> <Source_Id>
D02024

> <Synonyms>
Fluorescein sodium (JP15/USP)
 Floures (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluorescein sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].[Na+].[O-]C(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc([O-])ccc24

> <MMDid>
31927

> <Molecular_Formula>
C20H10Na2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.032365

$$$$

  SciTegic01210910592D

 19 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
M  CHG  3   7  -1   9  -1  19   2
M  END
> <Source_Id>
D02026

> <Synonyms>
Magnesium L-aspartate (JAN)
 Magnesium aspartate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium L-aspartate (JAN)

> <Canonical_Smiles>
[Mg+2].N[C@H](CC(=O)O)C(=O)O.N[C@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
31928

> <Molecular_Formula>
C8H12MgN2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.963836

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  7 12  1  0
  8 12  1  0
 11 12  2  0
  5 13  2  0
  6 14  2  0
 13 14  1  0
  9 15  1  0
 11 16  1  0
 15 16  2  0
 10 17  1  0
 13 18  1  0
 14 19  1  0
 17 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
  1 23  1  0
 15 23  1  0
  2 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D02027

> <Synonyms>
Tranilast (JAN/USAN/INN)
 Rizaben (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tranilast (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(\C=C\C(=Nc2ccccc2C(=O)O)O)cc1OC

> <MMDid>
31929

> <Molecular_Formula>
C18H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.110674

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  9 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  2  0
 19 17  1  1
 18 19  1  0
 16 20  1  0
 21  8  1  1
  9 22  1  0
 23 24  1  0
 25 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 20  1  1
 28 32  1  1
 29 33  1  1
 27 34  1  0
 30 35  1  0
  1 37  1  0
  2 37  1  0
 21 37  1  0
 22 37  1  0
 38  3  1  1
 12 38  1  0
 14 38  1  0
 19 38  1  0
 39  4  1  1
 13 39  1  0
 17 39  1  0
 36 39  1  0
 40  5  1  1
 10 40  1  0
 21 40  1  0
 31 40  1  0
 41  6  1  1
 15 41  1  0
 18 41  1  0
 42  7  1  1
 11 42  1  0
 31 42  1  0
 41 42  1  0
 20 43  2  0
 23 44  1  1
 24 45  1  1
 25 46  1  1
 26 47  1  1
 27 48  1  1
 32 49  2  0
 32 50  1  0
 33 51  2  0
 33 52  1  0
 36 53  2  0
 36 54  1  0
 22 55  1  1
 35 55  1  1
 28 56  1  0
 34 56  1  0
 29 57  1  0
 35 57  1  0
 30 58  1  1
 34 58  1  1
M  END
> <Source_Id>
D02028

> <Synonyms>
Diammonium glycyrrhizinate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diammonium glycyrrhizinate (JAN)

> <Canonical_Smiles>
N.N.CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)C(=O)O)C(=O)O

> <MMDid>
31930

> <Molecular_Formula>
C42H68N2O16

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.456888

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  6  1  0
  4  7  1  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  5  8  1  0
  6  9  1  1
  7 10  2  0
  7 11  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
D02030

> <Synonyms>
Levocarnitine chloride (JAN)
 L-cartin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levocarnitine chloride (JAN)

> <Canonical_Smiles>
Cl.C[N+](C)(C)C[C@@H](O)CC(=O)[O-]

> <MMDid>
31931

> <Molecular_Formula>
C7H16ClNO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.08187171

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  8  1  0
  5  8  2  0
  6  9  1  0
  8  9  1  0
  5 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
  1 13  1  0
  4 13  1  0
  6 13  1  0
  2 14  1  0
 11 14  1  0
  7 15  1  0
 10 15  1  0
  7 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D02031

> <Synonyms>
Hydrocotarnine hydrochloride (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocotarnine hydrochloride (JP15)

> <Canonical_Smiles>
O.Cl.COc1c2CN(C)CCc2cc3OCOc13

> <MMDid>
31932

> <Molecular_Formula>
C12H18ClNO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.09243671

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  2  0
 17  3  1  1
 13 17  1  0
  9 18  1  0
 14 18  2  0
 11 19  1  0
 14 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 15 22  1  0
 16 23  1  0
  7 24  1  0
  8 25  1  0
 26  4  1  1
 12 26  1  0
 18 26  1  0
 27  5  1  1
 15 27  1  0
 21 27  1  0
 20 28  1  0
 22 28  1  0
 26 28  1  0
 17 29  1  0
 23 29  1  0
 27 29  1  0
 28 30  1  1
 19 31  2  0
 22 32  1  1
 23 33  2  0
 24 34  2  0
 25 35  2  0
 16 36  1  0
 24 36  1  0
 25 37  1  0
 29 37  1  1
M  END
> <Source_Id>
D02032

> <Synonyms>
Betamethasone butyrate propionate (JAN)
 Antebate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone butyrate propionate (JAN)

> <Canonical_Smiles>
CCCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)COC(=O)CC

> <MMDid>
31933

> <Molecular_Formula>
C29H39FO7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.2679832

$$$$

  SciTegic01210910592D

 14 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  1  6  1  0
  3  6  1  0
  1  7  1  0
  4  7  2  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
M  CHG  4   9  -1  10  -1  11  -1  12   3
M  END
> <Source_Id>
D02033

> <Synonyms>
Aldioxa (JP15/USAN/INN)
 Ascomp (TN)
 Isalon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aldioxa (JP15/USAN/INN)

> <Canonical_Smiles>
O.O.[Al+3].[O-]C(=N)NC1N=C([O-])N=C1[O-]

> <MMDid>
31934

> <Molecular_Formula>
C4H7AlN4O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.02318444

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  6 14  2  0
 12 14  1  0
  7 15  2  0
 12 15  1  0
  8 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  1  0
 13 19  1  0
 17 19  1  0
 18 19  2  0
  1 20  1  0
 11 20  1  0
 13 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D02034

> <Synonyms>
Setiptiline maleate (JAN)
 Tecipul (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Setiptiline maleate (JAN)

> <Canonical_Smiles>
CN1CCC2=C(C1)c3ccccc3Cc4ccccc24.OC(=O)\C=C/C(=O)O

> <MMDid>
31935

> <Molecular_Formula>
C23H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.162709

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
  4 19  2  0
  5 20  2  0
 19 20  1  0
  6 21  1  0
 16 21  1  0
 17 23  1  0
 19 24  1  0
 22 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 18 26  1  0
 20 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  1  0
M  END
> <Source_Id>
D02035

> <Synonyms>
Timiperone (JAN)
 Tolopelon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timiperone (JAN)

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(S)nc4ccccc34

> <MMDid>
31936

> <Molecular_Formula>
C22H24FN3OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.1624112

$$$$

  SciTegic01210910592D

 56 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  1  0
  3  6  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  2  0
  5 17  2  0
 11 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  2  0
 12 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 27 29  2  0
 28 29  1  0
 27 30  1  0
 28 31  2  0
 30 32  2  0
 31 32  1  0
 28 33  1  0
 29 34  1  0
 30 35  1  0
 31 36  1  0
 24 37  1  0
 25 37  2  0
 26 38  2  0
 32 38  1  0
 25 39  1  0
 26 40  1  0
 33 41  2  0
 33 42  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 49  1  0
 43 50  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  1
 47 53  1  1
 48 54  1  1
 49 55  1  1
M  CHG  2  18  -1  56   1
M  END
> <Source_Id>
D02036

> <Synonyms>
Meglumine sodium iodamide injection (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine sodium iodamide injection (JP15)

> <Canonical_Smiles>
[Na+].CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=NCc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O.CC(=Nc2c(I)c(CN=C(C)[O-])c(I)c(C(=O)O)c2I)O

> <MMDid>
31937

> <Molecular_Formula>
C31H38I6N5NaO13

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1472.663193

$$$$

  SciTegic01210910592D

  6  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <Source_Id>
D02038

> <Synonyms>
Potassium carbonate (JP15/USP)
 Racol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium carbonate (JP15/USP)

> <Canonical_Smiles>
[K+].[K+].[O-]C(=O)[O-]

> <MMDid>
31938

> <Molecular_Formula>
CK2O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.9121588

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
 10 20  1  1
  9 21  1  1
 11 21  1  1
 10 22  1  0
 11 22  1  0
M  END
> <Source_Id>
D02039

> <Synonyms>
Lactitol hydrate (JAN)
 Lactitol monohydrate
 Portolac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lactitol hydrate (JAN)

> <Canonical_Smiles>
O.OC[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO

> <MMDid>
31939

> <Molecular_Formula>
C11H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.12678

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8  9  2  0
 10 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 19 20  2  0
 11 21  1  0
 27  1  1  1
 28  2  1  1
 12 29  2  0
 13 29  1  0
 23 29  1  0
 19 30  1  0
 22 30  2  0
 24 30  1  0
 14 31  2  0
 20 31  1  0
 15 32  2  0
 22 32  1  0
 31 32  1  0
 25 33  1  0
 26 33  2  0
 16 34  2  0
 33 34  1  0
 17 35  2  0
 34 35  1  0
 36 18  1  1
 37 23  1  1
 38 24  1  1
 39 25  1  1
 36 40  1  0
 27 41  1  0
 28 42  1  0
 38 43  1  0
 37 44  1  0
 39 45  1  0
 21 46  1  0
 27 47  1  0
 40 48  2  0
 26 49  1  0
 35 49  1  0
 28 50  1  0
 43 50  2  0
 36 51  1  0
 44 51  2  0
 38 52  1  0
 41 52  2  0
 39 53  1  0
 42 53  2  0
 37 54  1  0
 45 54  2  0
 40 55  1  0
 41 56  1  0
 42 57  1  0
 43 58  1  0
 44 59  1  0
 45 60  1  0
M  END
> <Source_Id>
D02040

> <Synonyms>
Pralmorelin hydrochloride (JAN)
 Pralmorelin dihydrochloride (USAN)
 GHRP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pralmorelin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.C[C@H](N)C(=N[C@@H](Cc1ccc2ccccc2c1)C(=N[C@H](C)C(=N[C@H](Cc3c[nH]c4ccccc34)C(=N[C@H](Cc5ccccc5)C(=N[C@H](CCCCN)C(=N)O)O)O)O)O)O

> <MMDid>
31940

> <Molecular_Formula>
C45H57Cl2N9O6

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.38088642

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
 11  6  1  1
  8 11  1  0
 12  7  1  1
  9 12  1  0
  8 13  1  0
  9 13  1  0
  4 14  2  0
 10 15  2  0
 14 15  1  0
  5 16  2  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 16 18  1  0
  1 19  1  0
 11 19  1  0
 12 19  1  0
 17 20  2  0
 13 21  1  1
 17 21  1  0
M  END
> <Source_Id>
D02041

> <Synonyms>
Tropisetron hydrochloride (JAN)
 Navoban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tropisetron hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c3c[nH]c4ccccc34

> <MMDid>
31941

> <Molecular_Formula>
C17H21ClN2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.12915571

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  1  9  1  0
  2 10  1  0
  8 10  2  0
  6 11  2  0
  7 11  1  0
  6 12  1  0
  9 12  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
  7 15  3  0
  4 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  2  0
  5 18  1  0
  8 18  1  0
 13 18  1  0
 14 19  1  0
M  END
> <Source_Id>
D02042

> <Synonyms>
Olprinone hydrochloride hydrate (JAN)
 Coretec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olprinone hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cc1nc(O)c(cc1c2ccc3nccn3c2)C#N

> <MMDid>
31942

> <Molecular_Formula>
C14H13ClN4O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.07270371

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 18  1  0
  2 19  1  0
  9 20  2  0
 10 20  1  0
 16 20  1  0
 11 21  1  0
 15 21  2  0
 12 22  2  0
 15 22  1  0
 13 23  1  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 26 21  1  1
 24 26  1  0
 25 26  1  0
 24 27  1  0
 25 28  1  0
 18 29  1  0
 19 29  1  0
 14 30  1  0
 16 30  1  0
 17 30  1  0
 22 31  1  0
 27 32  2  0
 28 33  2  0
 31 34  2  0
 31 35  2  0
  3 36  1  0
 27 36  1  0
 23 37  1  1
 28 37  1  0
M  END
> <Source_Id>
D02045

> <Synonyms>
Benidipine hydrochloride (JP15)
 KW 3049
 Coniel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benidipine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.COC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)N(=O)=O)C(=O)O[C@H]3CCCN(Cc4ccccc4)C3)C

> <MMDid>
31943

> <Molecular_Formula>
C28H32ClN3O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.19796471

$$$$

  SciTegic01210910592D

 48 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  3  0
  8  9  2  0
 10 11  3  0
  1 16  1  0
 12 16  2  0
 17  2  1  1
 10 18  1  0
 13 18  2  0
 12 19  1  0
 14 19  2  0
  8 20  1  0
 16 20  1  0
  6 21  1  0
 18 21  1  0
 14 22  1  0
 20 22  2  0
  9 23  1  0
 13 24  1  0
 25  7  1  1
 26 15  1  1
 22 27  1  0
 23 27  2  0
 17 29  1  0
 28 30  1  0
 29 30  1  0
 21 31  1  0
 24 31  1  0
 27 32  1  0
 28 33  1  0
 35 11  1  1
 25 35  1  0
 26 35  1  0
  3 36  1  0
 28 36  1  1
 23 37  1  0
 29 38  1  1
 30 39  1  1
 32 40  2  0
 34 41  2  0
  4 42  1  0
 19 42  1  0
 15 43  1  0
 34 43  1  0
 17 44  1  0
 33 44  1  0
 24 45  1  1
 32 45  1  0
 26 46  1  0
 34 46  1  0
 31 47  1  1
 33 47  1  1
 25 48  1  0
 35 48  1  0
M  END
> <Source_Id>
D02046

> <Synonyms>
Neocarzinostatin (JAN)
 Zinostatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neocarzinostatin (JAN)

> <Canonical_Smiles>
CN[C@@H]1[C@H](O[C@@H]2[C@@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C@@]6(O[C@H]6C#CCC25)[C@@H]7COC(=O)O7)O[C@@H](C)[C@@H](O)[C@H]1O

> <MMDid>
31944

> <Molecular_Formula>
C35H35NO12

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.215929

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 11 12  2  0
  8 16  1  0
 13 16  2  0
 14 16  1  0
 17 13  1  1
 15 17  1  0
  9 18  1  0
 11 18  1  0
 19 12  1  1
 20 14  1  1
 17 20  1  0
 19 20  1  0
 15 21  1  0
 19 21  1  0
 10 22  1  0
 18 23  1  1
 21 24  1  1
 22 25  2  0
  2 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D02048

> <Synonyms>
Clinprost (JAN/INN)
 TEI 9090
 Arteron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clinprost (JAN/INN)

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2C=C(CCCCC(=O)OC)C[C@@H]12

> <MMDid>
31945

> <Molecular_Formula>
C22H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.26136

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  2  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D02050

> <Synonyms>
Potassium phosphate, monobasic (JAN/NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium phosphate, monobasic (JAN/NF)

> <Canonical_Smiles>
[K+].OP(=O)(O)[O-]

> <MMDid>
31946

> <Molecular_Formula>
H2KO4P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.9327789

$$$$

  SciTegic01210910592D

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
M  CHG  2   1   1   3  -1
M  END
> <Source_Id>
D02051

> <Synonyms>
Potassium nitrate (JAN/USP)
 Sensodyne (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium nitrate (JAN/USP)

> <Canonical_Smiles>
[K+].[O-]N(=O)=O

> <MMDid>
31947

> <Molecular_Formula>
KNO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.9515259

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D02052

> <Synonyms>
Barium sulfate (JP15/USP)
 Baricon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barium sulfate (JP15/USP)

> <Canonical_Smiles>
[Ba+2].[O-]S(=O)(=O)[O-]

> <MMDid>
31948

> <Molecular_Formula>
BaO4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.856972

$$$$

  SciTegic01210910592D

  6  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 Mn  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
M  CHG  2   1   1   6  -1
M  END
> <Source_Id>
D02053

> <Synonyms>
Potassium permanganate (JP15/USP)
 Potassium permanganate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium permanganate (JP15/USP)

> <Canonical_Smiles>
O.O.O.[OH-].[K+].[Mn]

> <MMDid>
31949

> <Molecular_Formula>
H7KMnO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.9361915

$$$$

  SciTegic01210910592D

  9  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  8  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
  7  9  2  0
  8  9  1  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <Source_Id>
D02054

> <Synonyms>
Sodium pyrosulfite (JP15)
 Sodium metabisulfite (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium pyrosulfite (JP15)

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)S(=O)(=O)[O-]

> <MMDid>
31950

> <Molecular_Formula>
Na2O5S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.898257

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Na  0  3
M  CHG  2   1  -1   2   1
M  END
> <Source_Id>
D02055

> <Synonyms>
Sodium bromide (JP15)
 Sodium bromide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium bromide (JP15)

> <Canonical_Smiles>
[Na+].[Br-]

> <MMDid>
31951

> <Molecular_Formula>
BrNa

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.9081076

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Na  0  3
M  CHG  2   1  -1   2   1
M  END
> <Source_Id>
D02056

> <Synonyms>
Sodium chloride (JP15/USP)
 Adsorbanac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium chloride (JP15/USP)

> <Canonical_Smiles>
[Na+].[Cl-]

> <MMDid>
31952

> <Molecular_Formula>
ClNa

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
57.95862271

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Zn  0  2
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D02058

> <Synonyms>
Zinc chloride (JP15/USP)
 Zinc chloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc chloride (JP15/USP)

> <Canonical_Smiles>
[Cl-].[Cl-].[Zn+2]

> <MMDid>
31953

> <Molecular_Formula>
Cl2Zn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.86685202

$$$$

  SciTegic01210910592D

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  5  1  0
  4  5  2  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D02059

> <Synonyms>
Sodium bisulfite (JP15)
 Sodium bisulfite (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium bisulfite (JP15)

> <Canonical_Smiles>
[Na+].OS(=O)[O-]

> <MMDid>
31954

> <Molecular_Formula>
HNaO3S

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.954411

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 K   0  3
M  CHG  2   1  -1   2   1
M  END
> <Source_Id>
D02060
DB00761

> <Synonyms>
Potassium chloride (JP15/USP)
 K-dur (TN)
 KCL (TN)
 Kaon-Cl (TN)
 Klor-con (TN)
 Klotrix (TN)
Potassium Chloride

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Potassium chloride (JP15/USP)

> <Canonical_Smiles>
[Cl-].[K+]

> <MMDid>
31955

> <Molecular_Formula>
ClK

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.93255961

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  8  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
  7 12  1  0
 10 12  2  0
  5 13  1  0
  9 14  1  0
 10 16  1  0
 13 16  1  0
 13 17  1  0
 11 22  1  0
 15 22  1  0
 18 22  2  0
 19 22  2  0
 12 23  1  0
 17 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D02061

> <Synonyms>
Cyclopenthiazide (JAN/USAN/INN)
 Navidrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclopenthiazide (JAN/USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(CC3CCCC3)NS2(=O)=O)cc1Cl

> <MMDid>
31956

> <Molecular_Formula>
C13H18ClN3O4S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.04272671

$$$$

  SciTegic01210910592D

 83 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 21  1  0
 22  2  1  1
 23  3  1  1
 24  4  1  1
 25  5  1  1
 26  6  1  1
 27  7  1  1
  8 28  1  0
  9 29  1  0
 13 30  2  0
 14 30  1  0
 13 31  1  0
 15 31  2  0
 32 14  1  1
 16 33  1  0
 15 34  1  0
 21 34  2  0
 18 35  1  0
 17 36  1  0
 19 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 18 41  1  0
 20 42  1  0
 31 43  1  0
 30 44  1  0
 21 45  1  0
 43 45  2  0
 22 46  1  0
 24 47  1  0
 35 47  1  0
 23 48  1  0
 36 48  1  0
 43 49  1  0
 44 49  2  0
 44 50  1  0
 46 51  1  0
 25 52  1  0
 33 52  1  0
 26 53  1  0
 37 53  1  0
 32 54  1  0
 51 54  1  0
 32 55  1  0
 50 55  1  0
 27 56  1  0
 57 10  1  1
 20 57  1  0
 56 57  1  0
 22 58  1  0
 28 59  2  0
 29 60  2  0
 33 61  1  1
 45 62  1  0
 46 63  1  1
 47 64  1  1
 48 65  1  1
 49 66  1  0
 50 67  2  0
 51 68  2  0
 57 69  1  0
 11 70  1  0
 52 70  1  1
 12 71  1  0
 54 71  1  1
 23 72  1  0
 39 72  1  0
 24 73  1  0
 41 73  1  0
 25 74  1  0
 38 74  1  0
 26 75  1  0
 40 75  1  0
 27 76  1  0
 42 76  1  0
 28 77  1  0
 53 77  1  1
 29 78  1  0
 56 78  1  1
 34 79  1  0
 40 79  1  1
 35 80  1  1
 39 80  1  1
 36 81  1  1
 42 81  1  1
 37 82  1  1
 38 82  1  1
 41 83  1  1
 55 83  1  1
M  END
> <Source_Id>
D02062

> <Synonyms>
Chromomycin A3 (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chromomycin A3 (JAN)

> <Canonical_Smiles>
CO[C@H]([C@H]1Cc2cc3cc(O[C@@H]4C[C@H](O[C@H]5C[C@H](O)[C@H](OC)[C@H](C)O5)[C@H](OC(=O)C)[C@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O[C@@H]6C[C@H](O[C@@H]7C[C@H](O[C@@H]8C[C@](C)(O)[C@H](OC(=O)C)[C@@H](C)O
8)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@H](C)O6)C(=O)[C@H](O)[C@H](C)O

> <MMDid>
31957

> <Molecular_Formula>
C57H82O26

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1182.50944

$$$$

  SciTegic01210910592D

107112  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  8 11  2  0
  9 13  1  0
  9 14  1  0
 12 15  1  0
  1 24  1  0
 25  2  1  1
  3 26  1  0
 27  4  1  1
 28  5  1  1
 10 29  2  0
 11 29  1  0
 26 29  1  0
 17 30  1  0
 31 16  1  1
 18 32  2  0
 21 33  2  0
 22 34  2  0
 35 19  1  1
 36 20  1  1
 16 37  1  0
 12 38  1  0
 24 39  2  0
 28 40  1  0
 25 42  1  0
 27 42  1  0
 35 43  1  0
 36 44  1  0
 43 45  1  0
 32 47  1  0
 41 47  1  0
 44 48  1  0
 46 48  1  0
 45 49  1  0
 24 50  1  0
 30 51  1  0
 31 52  1  0
 25 53  1  0
 33 54  1  0
 40 55  1  0
 39 56  1  0
 41 57  1  0
 34 58  1  0
 46 59  1  0
 49 60  1  0
 30 62  1  1
 37 63  2  0
 50 64  2  0
 51 65  2  0
 61 66  2  0
 18 67  1  0
 23 67  2  0
 13 68  1  0
 26 68  1  0
 14 69  1  0
 54 69  2  0
 15 70  1  0
 55 70  2  0
 17 71  1  0
 31 71  1  0
 23 72  1  0
 32 72  1  0
 27 73  1  0
 57 73  2  0
 34 74  1  0
 38 74  2  0
 33 75  1  0
 58 75  2  0
 39 76  1  0
 52 76  2  0
 40 77  1  1
 53 77  2  0
 41 78  1  1
 56 78  2  0
 50 79  1  0
 52 79  1  0
 19 80  1  0
 20 81  1  0
 28 82  1  0
 37 83  1  0
 42 84  1  1
 43 85  1  1
 44 86  1  1
 45 87  1  1
 46 88  1  1
 51 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
 56 93  1  0
 57 94  1  0
 61 95  1  0
 36 96  1  0
 59 96  1  0
 35 97  1  0
 60 97  1  0
 47 98  1  1
 60 98  1  1
 49 99  1  1
 59 99  1  1
 48100  1  1
 61100  1  0
 22101  1  0
 38101  1  0
 21102  1  0
 58102  1  0
103107  1  0
104107  1  0
105107  2  0
106107  2  0
M  END
> <Source_Id>
D02063

> <Synonyms>
Peplomycin sulfate (JP15/USAN)
 Pepleo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Peplomycin sulfate (JP15/USAN)

> <Canonical_Smiles>
C[C@H](O)[C@@H](N=C(O)[C@H](C)[C@@H](O)[C@H](C)N=C(O)[C@H](N=C(O)C1=C(C)C(=N)NC(=N1)[C@@H](CC(=N)O)NC[C@@H](N)C(=N)O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](OC(
=N)O)[C@H]3O)c4cnc[nH]4)C(=NCCc5nc(cs5)c6nc(cs6)C(=NCCCNC(C)c7ccccc7)O)O.OS(=O)(=O)O

> <MMDid>
31958

> <Molecular_Formula>
C61H90N18O25S3

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
18

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1570.54867

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
 19 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  1  0
 20 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D02064

> <Synonyms>
Pridinol mesilate (JAN)
 Pridinol methanesulfonate
 Konlax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pridinol mesilate (JAN)

> <Canonical_Smiles>
CS(=O)(=O)O.OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
31959

> <Molecular_Formula>
C21H29NO4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.18173

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
 27 28  1  0
 29 27  1  1
 30 31  1  1
 25 32  1  0
 26 32  1  0
 30 32  1  0
 28 33  1  0
 29 33  1  0
 30 33  1  0
 28 34  2  0
 31 35  2  0
 31 36  1  0
 29 39  1  0
 32 39  1  0
 37 39  2  0
 38 39  2  0
M  CHG  4  20  -1  23  -1  40   1  41   1
M  END
> <Source_Id>
D02065

> <Synonyms>
Ampicillin sodium - sulbactam sodium mixt
 Unasyn-S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampicillin sodium - sulbactam sodium mixt

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-].CC4(C)[C@H](N5[C@H](CC5=O)S4(=O)=O)C(=O)O

> <MMDid>
31960

> <Molecular_Formula>
C24H28N4Na2O9S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.109313

$$$$

  SciTegic01210910592D

 37 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  6 12  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 18 19  2  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 20 23  2  0
 19 24  1  0
 20 25  1  0
 24 25  2  0
 21 26  1  0
 23 26  1  0
 21 27  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D02066

> <Synonyms>
Isoprenaline sulfate (JAN)
 Isoproterenol sulfate (USP)
 Luf-Iso (TN)
 Medihaler-Iso (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoprenaline sulfate (JAN)

> <Canonical_Smiles>
O.O.CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c2ccc(O)c(O)c2.OS(=O)(=O)O

> <MMDid>
31961

> <Molecular_Formula>
C22H40N2O12S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.230199

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 11 16  2  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D02067

> <Synonyms>
Diphenylimidazole (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenylimidazole (JAN)

> <Canonical_Smiles>
c1ccc(cc1)c2nc[nH]c2c3ccccc3

> <MMDid>
31962

> <Molecular_Formula>
C15H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.100048

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  1  0
 10 12  2  0
  9 13  1  0
 10 13  1  0
 13 14  2  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D02068

> <Synonyms>
Tacrine hydrochloride (USP)
 Cognex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tacrine hydrochloride (USP)

> <Canonical_Smiles>
Cl.N=C1C2=C(CCCC2)Nc3ccccc13

> <MMDid>
31963

> <Molecular_Formula>
C13H15ClN2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.09237571

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 26 33  2  0
 27 33  1  0
 34 28  1  1
 30 34  1  0
 35 29  1  1
 31 35  1  0
 30 36  1  0
 31 36  1  0
 32 37  1  0
 33 37  1  0
 37 38  1  0
 22 39  1  0
 34 39  1  0
 35 39  1  0
 32 40  1  0
 38 41  2  0
 36 42  1  1
 38 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D02069

> <Synonyms>
Atropine sulfate (JP15/USP)
 Isopto Atropine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atropine sulfate (JP15/USP)

> <Canonical_Smiles>
O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.OS(=O)(=O)O

> <MMDid>
31964

> <Molecular_Formula>
C34H50N2O11S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.313534

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 12  2  0
  7 12  1  0
 13  8  1  1
 10 13  1  0
 14  9  1  1
 11 14  1  0
 10 15  1  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
M  CHG  2  18   1  22  -1
M  END
> <Source_Id>
D02070

> <Synonyms>
Homatropine methylbromide (USP)
 Equipin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Homatropine methylbromide (USP)

> <Canonical_Smiles>
[Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3

> <MMDid>
31965

> <Molecular_Formula>
C17H24BrNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.0939566

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 12  9  1  1
 10 12  1  0
 13  7  1  1
 14  8  1  1
 13 15  1  0
 14 16  1  0
 15 16  1  0
 12 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
  9 19  1  0
 17 20  2  0
 11 21  1  1
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D02071

> <Synonyms>
Scopolamine hydrobromide (JP15/USP)
 Scopolamine hydrobromide trihydrate
 Hysco (TN)
 Isopto hyoscine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Scopolamine hydrobromide (JP15/USP)

> <Canonical_Smiles>
O.O.O.Br.CN1[C@@H]2C[C@H](C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
31966

> <Molecular_Formula>
C17H28BrNO7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.1049166

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  5  7  1  1
  2  8  1  0
  3  8  2  0
  3  9  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
M  END
> <Source_Id>
D02072

> <Synonyms>
L-Histidine monohydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Histidine monohydrochloride (JAN)

> <Canonical_Smiles>
O.Cl.N[C@H](Cc1cnc[nH]1)C(=O)O

> <MMDid>
31967

> <Molecular_Formula>
C6H12ClN3O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.05671971

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 13 14  2  0
  6 15  1  0
 17 11  1  1
 18 13  1  1
 17 18  1  0
 16 19  1  0
 17 19  1  0
 16 20  1  0
 18 20  1  0
 14 21  1  0
 12 22  1  0
  2 23  1  0
  3 23  1  0
 15 23  1  0
 21 23  1  0
 19 24  2  0
 20 25  1  1
 21 26  1  1
 22 27  2  0
  4 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D02073

> <Synonyms>
Gemeprost (JAN/USAN/INN)
 Preglandin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemeprost (JAN/USAN/INN)

> <Canonical_Smiles>
CCCCC(C)(C)[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCC\C=C\C(=O)OC

> <MMDid>
31968

> <Molecular_Formula>
C23H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.271925

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 11 18  1  0
 17 18  1  0
 15 19  2  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D02074

> <Synonyms>
Amphetamine sulfate (USP)
 Benzedrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amphetamine sulfate (USP)

> <Canonical_Smiles>
CC(N)Cc1ccccc1.CC(N)Cc2ccccc2.OS(=O)(=O)O

> <MMDid>
31969

> <Molecular_Formula>
C18H28N2O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.176979

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  1  0
  4 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
 11 13  2  0
  7 14  2  0
 10 15  2  0
 13 15  1  0
 14 15  1  0
 14 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  CHG  2  16  -1  20   1
M  END
> <Source_Id>
D02075

> <Synonyms>
Sodium gualenate (INN)
 Sodium guaiazulenesulfonate
 Azunol ST (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium gualenate (INN)

> <Canonical_Smiles>
[Na+].CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)[O-]

> <MMDid>
31970

> <Molecular_Formula>
C15H17NaO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.079611

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  9 12  1  0
  3 13  2  0
  8 13  1  0
  4 14  2  0
 10 14  1  0
  5 15  1  0
 11 15  2  0
  6 16  1  0
 11 16  1  0
  7 17  1  0
 11 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
M  END
> <Source_Id>
D02076

> <Synonyms>
Brimonidine tartrate (USAN)
 Alphagan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brimonidine tartrate (USAN)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.Brc1c(NC2=NCCN2)ccc3nccnc13

> <MMDid>
31971

> <Molecular_Formula>
C15H16BrN5O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.0283976

$$$$

  SciTegic01210910592D

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  2   3  -1   5   1
M  END
> <Source_Id>
D02077

> <Synonyms>
Potassium bicarbonate (USP)
 Potassium hydrogencarbonate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium bicarbonate (USP)

> <Canonical_Smiles>
[K+].OC(=O)[O-]

> <MMDid>
31972

> <Molecular_Formula>
CHKO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.9562769

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  8  1  1  1
  7  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 18 11  1  1
 17 18  1  0
 15 19  2  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D02078

> <Synonyms>
Dextroamphetamine sulfate (USP)
 Dexedrine (TN)
 Dextrostat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextroamphetamine sulfate (USP)

> <Canonical_Smiles>
C[C@@H](N)Cc1ccccc1.C[C@@H](N)Cc2ccccc2.OS(=O)(=O)O

> <MMDid>
31973

> <Molecular_Formula>
C18H28N2O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.176979

$$$$

  SciTegic01210910592D

 70 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 46 47  2  0
 46 48  1  0
 47 49  1  0
 45 50  1  0
 48 51  2  0
 49 52  2  0
 51 52  1  0
 51 53  1  0
 50 54  2  0
 53 55  2  0
 53 56  1  0
 50 57  1  0
 52 57  1  0
 60 64  1  0
 61 64  1  0
 62 64  1  0
 63 64  2  0
 65 69  1  0
 66 69  1  0
 67 69  1  0
 68 69  2  0
M  END
> <Source_Id>
D02079

> <Synonyms>
Codein - aspirin mixt
 Empirin compound (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Codein - aspirin mixt

> <Canonical_Smiles>
C.C.O.COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.CC(=O)Oc%11ccccc%11C(=O)O.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
31974

> <Molecular_Formula>
C47H66N2O19P2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.373507

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10  1  1  1
  6 11  2  0
  7 11  1  0
 10 12  1  0
 12 11  1  1
  2 13  1  0
  8 13  1  0
 10 13  1  0
  9 14  1  0
 12 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 15 19  1  1
 16 20  1  1
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
M  END
> <Source_Id>
D02080

> <Synonyms>
Phendimetrazine tartrate (USP)
 Bontril (TN)
 Statobex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phendimetrazine tartrate (USP)

> <Canonical_Smiles>
C[C@@H]1[C@H](OCCN1C)c2ccccc2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
31975

> <Molecular_Formula>
C16H23NO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.147454

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  4 11  2  0
  7 16  2  0
  8 16  1  0
 15 16  1  0
  9 17  2  0
 10 17  1  0
 12 18  2  0
 13 18  1  0
 12 19  1  0
 14 19  2  0
  5 20  2  0
 13 20  1  0
  6 21  1  0
 17 22  1  0
 18 23  1  0
 14 24  1  0
 21 24  2  0
 15 25  1  0
 19 25  1  0
 21 25  1  0
 22 26  1  0
 22 27  2  0
 23 28  2  0
 23 29  1  0
 11 30  1  0
 20 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D02082

> <Synonyms>
Eprosartan mesylate (USAN)
 Teveten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eprosartan mesylate (USAN)

> <Canonical_Smiles>
CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O.CS(=O)(=O)O

> <MMDid>
31976

> <Molecular_Formula>
C24H28N2O7S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.133795

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
  6 13  2  0
 10 13  1  0
 10 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
M  END
> <Source_Id>
D02084

> <Synonyms>
Inamrinone lactate
 Inocor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Inamrinone lactate

> <Canonical_Smiles>
Nc1cc(cnc1O)c2ccncc2.OCCC(=O)O

> <MMDid>
31977

> <Molecular_Formula>
C13H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.106257

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  2  9  2  0
  3  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
  7 13  3  0
  4 14  2  0
  5 14  1  0
  8 15  1  0
 12 15  2  0
 12 16  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  1  0
M  END
> <Source_Id>
D02085

> <Synonyms>
Milrinone lactate
 Primacor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milrinone lactate

> <Canonical_Smiles>
CC(O)C(=O)O.Cc1nc(O)c(cc1c2ccncc2)C#N

> <MMDid>
31978

> <Molecular_Formula>
C15H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.106257

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  3 11  1  0
  8 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  2  0
 14 15  1  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D02086

> <Synonyms>
Lidocaine injection (JP15)
 Lidocaine hydrochloride (JAN/USP)
 Dalcaine (TN)
 Xylocaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lidocaine injection (JP15)

> <Canonical_Smiles>
Cl.CCN(CC)CC(=Nc1c(C)cccc1C)O

> <MMDid>
31979

> <Molecular_Formula>
C14H23ClN2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.14989071

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  5 17  2  0
 15 18  1  0
  6 19  2  0
 17 19  1  0
  8 20  1  0
 18 20  2  0
  9 21  1  0
 16 23  1  0
 22 23  2  0
 10 24  1  0
 11 24  1  0
 12 24  1  0
 17 25  1  0
 18 25  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 13 28  1  0
 14 28  1  0
  2 29  1  0
 22 29  1  0
 19 30  1  0
 20 30  1  0
M  END
> <Source_Id>
D02087

> <Synonyms>
Moricizine hydrochloride (USP)
 Ethmozine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moricizine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCOC(=Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1)O

> <MMDid>
31980

> <Molecular_Formula>
C22H26ClN3O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.13325571

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  7  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 13  2  0
 11 14  1  0
M  END
> <Source_Id>
D02088

> <Synonyms>
Tocainide hydrochloride (USP)
 Tonocard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocainide hydrochloride (USP)

> <Canonical_Smiles>
Cl.CC(N)C(=Nc1c(C)cccc1C)O

> <MMDid>
31981

> <Molecular_Formula>
C11H17ClN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.10294071

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 17 19  1  0
 18 20  1  0
  9 22  2  0
 10 22  1  0
 21 22  1  0
  7 23  2  0
  8 23  1  0
 11 24  2  0
 12 24  1  0
 13 25  2  0
 14 25  1  0
 15 26  2  0
 16 26  1  0
 23 27  1  0
 24 27  1  0
  1 28  1  0
  2 28  1  0
  3 28  1  0
 25 28  1  0
 26 29  1  0
 17 30  1  0
 18 30  1  0
 21 30  1  0
 19 31  1  0
 20 31  1  0
 27 31  1  0
M  END
> <Source_Id>
D02089

> <Synonyms>
Buclizine hydrochloride (USAN)
 Vibazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buclizine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1

> <MMDid>
31982

> <Molecular_Formula>
C28H35Cl3N2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.18658113

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 12 19  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
M  END
> <Source_Id>
D02090

> <Synonyms>
Cyclizine lactate
 Marezine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclizine lactate

> <Canonical_Smiles>
CC(O)C(=O)O.CN1CCN(CC1)C(c2ccccc2)c3ccccc3

> <MMDid>
31983

> <Molecular_Formula>
C21H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.209993

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D02091

> <Synonyms>
Tripelennamine hydrochloride (USP)
 PBZ-SR (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tripelennamine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(C)CCN(Cc1ccccc1)c2ccccn2

> <MMDid>
31984

> <Molecular_Formula>
C16H22ClN3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.15022471

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  3  9  1  0
  8 10  1  0
  3 11  1  0
  4 15  2  0
  5 15  1  0
  6 16  2  0
  7 16  1  0
 12 17  1  0
 12 18  2  0
 13 19  2  0
 18 19  1  0
  8 20  1  0
 13 21  1  0
 17 21  2  0
 14 22  1  0
 20 22  1  0
 17 23  1  0
 18 24  1  0
 15 25  1  0
 19 26  1  0
 20 27  1  0
 23 27  2  0
  9 28  1  0
 10 28  1  0
 14 28  1  0
 23 29  1  0
  1 30  1  0
 21 30  1  0
  2 31  1  0
 22 31  1  0
 11 32  1  0
 16 32  1  0
M  END
> <Source_Id>
D02092

> <Synonyms>
Cisapride (JAN)
 Cisapride monohydrate
 Propulsid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cisapride (JAN)

> <Canonical_Smiles>
O.COC1CN(CCCOc2ccc(F)cc2)CCC1N=C(O)c3cc(Cl)c(N)cc3OC

> <MMDid>
31985

> <Molecular_Formula>
C23H31ClFN3O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.19362791

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  2  8  1  0
  3  8  1  0
  5  9  1  0
  7  9  2  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 10 13  1  0
  8 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D02093

> <Synonyms>
Isoetharine hydrochloride (USP)
 BETA-2 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoetharine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCC(NC(C)C)C(O)c1ccc(O)c(O)c1

> <MMDid>
31986

> <Molecular_Formula>
C13H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.12882171

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 17  1  0
  7 18  1  0
 11 18  1  0
M  CHG  2  16   1  19  -1
M  END
> <Source_Id>
D02094

> <Synonyms>
Thiamine chloride hydrochloride (JP15)
 Thiamine hydrochloride (USP)
 Thiamine HCL (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamine chloride hydrochloride (JP15)

> <Canonical_Smiles>
Cl.[Cl-].CC1=NC=C(C[n+]2csc(CCO)c2C)C(=N)N1

> <MMDid>
31987

> <Molecular_Formula>
C12H18Cl2N4OS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.05783742

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  1 11  1  0
  2 11  1  0
 10 11  1  0
  3 12  1  0
  9 12  1  0
  4 13  1  0
  5 14  1  0
 15  9  1  1
 12 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  1  0
 19  7  1  1
 16 19  1  0
 18 19  1  0
  6 20  1  0
 15 20  1  0
 19 20  1  0
  8 21  1  0
 10 21  1  0
 15 21  1  0
 13 22  1  0
 14 23  2  0
 20 24  1  1
 17 25  1  0
 18 25  1  1
M  END
> <Source_Id>
D02095

> <Synonyms>
Naltrexone hydrochloride (USP)
 ReVia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naltrexone hydrochloride (USP)

> <Canonical_Smiles>
Cl.Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]56[C@H](Oc1c25)C(=O)CC[C@@]36O

> <MMDid>
31988

> <Molecular_Formula>
C20H24ClNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.13938671

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 16 17  1  0
 11 18  1  0
 14 18  1  0
 15 18  1  0
 14 19  2  0
 15 20  1  0
 11 24  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  1  0
M  CHG  4  20  -1  21  -1  26   1  27   1
M  END
> <Source_Id>
D02096

> <Synonyms>
Fosphenytoin sodium (USP)
 Cerebyx (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosphenytoin sodium (USP)

> <Canonical_Smiles>
[Na+].[Na+].OP(=O)([O-])OCN1C(=NC(C1=O)(c2ccccc2)c3ccccc3)[O-]

> <MMDid>
31989

> <Molecular_Formula>
C16H13N2Na2O6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.030665

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  1  0
  3  9  1  0
  4 10  1  0
  7 11  2  0
  8 12  2  0
  1 14  1  0
  7 14  1  0
  2 15  1  0
  8 15  1  0
  5 16  1  0
 13 16  1  0
  6 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  2  0
 17 19  1  0
 16 20  1  1
  9 21  1  0
 10 21  1  0
 13 21  1  0
 20 22  2  0
 20 23  1  0
 11 24  1  0
 18 24  1  0
 12 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D02097

> <Synonyms>
Tiagabine hydrochloride (USP)
 Gabitril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiagabine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cc1ccsc1C(=CCCN2CCC[C@@H](C2)C(=O)O)c3sccc3C

> <MMDid>
31990

> <Molecular_Formula>
C20H26ClNO2S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.10934871

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4 10  1  0
  9 11  1  0
  7 13  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 14 15  2  0
 13 16  1  0
 14 17  1  0
  5 18  1  0
  6 18  1  0
  9 18  1  0
 16 19  2  0
 10 20  1  0
 15 20  1  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D02098

> <Synonyms>
Proparacaine hydrochloride (USP)
 Alcaine (TN)
 Ophthetic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proparacaine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC

> <MMDid>
31991

> <Molecular_Formula>
C16H27ClN2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.17102071

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4 10  1  0
  9 11  1  0
  7 13  1  0
 12 13  2  0
  8 14  1  0
 12 15  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
  5 18  1  0
  6 18  1  0
  9 18  1  0
 16 19  2  0
 10 20  1  0
 15 20  1  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D02099

> <Synonyms>
Propoxycaine hydrochloride (USP)
 Ravocaine hydrochloride
 Blockaine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propoxycaine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC

> <MMDid>
31992

> <Molecular_Formula>
C16H27ClN2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.17102071

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  5 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  1  0
  3 16  2  0
 13 17  2  0
 14 17  1  0
 13 18  1  0
 15 18  2  0
  4 19  2  0
 16 19  1  0
 12 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 20 23  2  0
 21 24  2  0
  6 25  1  0
  7 25  1  0
  8 25  1  0
  9 26  1  0
 10 26  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
 24 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D02100

> <Synonyms>
Ziprasidone mesylate (USAN)
 Ziprasidone mesylate hydrate
 Geodon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ziprasidone mesylate (USAN)

> <Canonical_Smiles>
O.O.O.CS(=O)(=O)O.OC1=Nc2cc(Cl)c(CCN3CCN(CC3)c4nsc5ccccc45)cc2C1

> <MMDid>
31993

> <Molecular_Formula>
C22H31ClN4O7S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.13227071

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 47 51  1  0
 48 51  1  0
 49 51  1  0
 50 51  2  0
 52 56  1  0
 53 56  1  0
 54 56  1  0
 55 56  2  0
M  END
> <Source_Id>
D02101

> <Synonyms>
Codeine phosphate (JP15/USP)
 Codeine phosphate hydrate
 Codeine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Codeine phosphate (JP15/USP)

> <Canonical_Smiles>
C.C.O.COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
31994

> <Molecular_Formula>
C38H58N2O15P2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.331247

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  2 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
  5 20  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
 17 22  1  0
 20 23  2  0
M  END
> <Source_Id>
D02102

> <Synonyms>
Methadone hydrochloride (USP)
 Dolophine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methadone hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
31995

> <Molecular_Formula>
C21H28ClNO

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.18594171

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 13 16  2  0
 14 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
M  CHG  2  18  -1  20   1
M  END
> <Source_Id>
D02103

> <Synonyms>
Phenytoin sodium for injection (JP15)
 Phenytoin sodium (USP)
 Aleviatin (TN)
 Dilantin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenytoin sodium for injection (JP15)

> <Canonical_Smiles>
[Na+].OC1=NC(C(=N1)[O-])(c2ccccc2)c3ccccc3

> <MMDid>
31996

> <Molecular_Formula>
C15H11N2NaO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.071823

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  1 12  2  0
  6 12  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
  4 14  1  0
 10 14  1  0
  5 15  1  0
 16 10  1  1
 14 17  2  0
 15 18  2  0
 17 18  1  0
 12 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
  9 22  1  0
 11 22  1  0
 16 22  1  0
 15 23  1  0
 21 24  1  1
 18 25  1  0
 19 25  1  1
M  END
> <Source_Id>
D02104

> <Synonyms>
Nalmefene hydrochloride
 Revex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nalmefene hydrochloride

> <Canonical_Smiles>
Cl.Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]56[C@H](Oc1c25)C(=C)CC[C@@]36O

> <MMDid>
31997

> <Molecular_Formula>
C21H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.16012171

$$$$

  SciTegic01210910592D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 As  0  1
    0.0000    0.0000    0.0000 As  0  1
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
> <Source_Id>
D02106

> <Synonyms>
Arsenic trioxide (JP15/USAN)
 Trisenox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arsenic trioxide (JP15/USAN)

> <Canonical_Smiles>
[O-2].[O-2].[O-2].[As+3].[As+3]

> <MMDid>
31998

> <Molecular_Formula>
As2O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
2

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.8279378

$$$$

  SciTegic01210910592D

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 In  0  1
M  CHG  4   1  -1   2  -1   3  -1   4   3
M  END
> <Source_Id>
D02107

> <Synonyms>
Indium (111In) chloride injection (JP15)
 Indium In 111 chloride (USP)
 Indiclor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indium (111In) chloride injection (JP15)

> <Canonical_Smiles>
[Cl-].[Cl-].[Cl-].[In+3]

> <MMDid>
31999

> <Molecular_Formula>
Cl3In

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
1

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.81043613

$$$$

  SciTegic01210910592D

 98101  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 In  0  1
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 21 23  1  0
 22 24  1  0
  1 37  1  0
  2 38  1  0
 13 39  2  0
 14 39  1  0
 25 39  1  0
 15 40  2  0
 16 40  1  0
 26 40  1  0
 27 41  1  0
 28 41  2  0
 17 42  2  0
 41 42  1  0
 18 43  2  0
 42 43  1  0
 19 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 34 48  1  0
 37 48  1  0
 35 49  1  0
 36 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 38 56  1  0
 44 57  1  0
 45 58  1  0
 46 59  1  0
 47 60  1  0
 49 61  1  0
 50 62  1  0
 56 63  1  0
 20 64  1  0
 28 65  1  0
 43 65  1  0
 45 66  1  0
 51 66  2  0
 44 67  1  0
 60 67  2  0
 46 68  1  0
 61 68  2  0
 47 69  1  0
 59 69  2  0
 48 70  1  0
 62 70  2  0
 49 71  1  0
 58 71  2  0
 50 72  1  0
 63 72  2  0
 56 73  1  0
 57 73  2  0
 21 74  1  0
 22 74  1  0
 30 74  1  0
 23 75  1  0
 29 75  1  0
 31 75  1  0
 24 76  1  0
 32 76  1  0
 33 76  1  0
 34 77  1  0
 37 78  1  0
 38 79  1  0
 51 80  1  0
 52 81  2  0
 52 82  1  0
 53 83  2  0
 53 84  1  0
 54 85  2  0
 54 86  1  0
 55 87  2  0
 55 88  1  0
 57 89  1  0
 58 90  1  0
 59 91  1  0
 60 92  1  0
 61 93  1  0
 62 94  1  0
 63 95  1  0
 35 96  1  0
 36 97  1  0
 96 97  1  0
M  CHG  4  80  -1  82  -1  84  -1  98   3
M  END
> <Source_Id>
D02108

> <Synonyms>
Indium In 111 pentetreotide (USP)
 OctreoScan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indium In 111 pentetreotide (USP)

> <Canonical_Smiles>
[In+3].CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(Cc2ccccc2)N=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O

> <MMDid>
32000

> <Molecular_Formula>
C63H84InN13O19S2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
1

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1505.448667

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
  3 12  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Source_Id>
D02109

> <Synonyms>
dl-Methylephedrine hydrochloride (JP15)
 Methy-F (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
dl-Methylephedrine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC(C(O)c1ccccc1)N(C)C

> <MMDid>
32001

> <Molecular_Formula>
C11H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.10769171

$$$$

  SciTegic01210910592D

 29 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  2  0
  9 16  1  0
 15 16  1  0
  8 17  1  0
 16 17  2  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 11 21  1  0
 17 21  1  0
 19 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  2  0
  2 25  1  0
 14 25  1  0
M  CHG  2  23  -1  26   1
M  END
> <Source_Id>
D02110

> <Synonyms>
Indometacin sodium (JAN)
 Indomethacin sodium (USP)
 Indomethacin sodium trihydrate
 Indocin I.V. (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indometacin sodium (JAN)

> <Canonical_Smiles>
O.O.O.[Na+].COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
32002

> <Molecular_Formula>
C19H21ClNNaO7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.09042671

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
 14  3  1  1
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  2  0
 12 17  1  0
 15 17  2  0
 18 11  1  1
 14 18  1  0
 19  4  1  1
  8 19  1  0
 14 19  1  0
 17 19  1  0
  9 20  1  0
 10 20  1  0
 18 20  1  0
 16 21  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
M  END
> <Source_Id>
D02111

> <Synonyms>
Pentazocine lactate (USP)
 Talwin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentazocine lactate (USP)

> <Canonical_Smiles>
CC(O)C(=O)O.C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C

> <MMDid>
32003

> <Molecular_Formula>
C22H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.240959

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  8  9  2  0
  4 10  1  0
 11 12  1  0
  2 14  1  0
  5 14  1  0
  6 15  1  0
 13 15  2  0
  7 16  1  0
  8 17  1  0
 16 17  2  0
 13 18  1  0
 16 18  1  0
 15 19  1  0
  9 20  1  0
 18 20  2  0
 14 21  1  0
 17 21  1  0
  3 22  1  0
 10 22  1  0
 11 22  1  0
 12 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D02114

> <Synonyms>
Hydroxychloroquine sulfate (USP)
 Plaquenil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxychloroquine sulfate (USP)

> <Canonical_Smiles>
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OS(=O)(=O)O

> <MMDid>
32004

> <Molecular_Formula>
C18H28ClN3O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.14382071

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  8 11  1  0
  9 11  1  0
  4 12  2  0
  5 12  1  0
 13  6  1  1
  7 14  1  0
 15 16  2  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 16 21  1  0
 20 22  2  0
  8 23  2  0
 17 23  1  0
 11 24  2  0
 15 24  1  0
 13 25  1  0
 18 25  1  0
 16 26  1  0
 20 26  1  0
 17 27  2  0
 20 27  1  0
  1 28  1  0
  9 28  1  0
 12 28  1  0
 14 29  2  0
 14 30  1  0
 18 31  2  0
 19 32  2  0
 19 33  1  0
M  CHG  2  30  -1  34   1
M  END
> <Source_Id>
D02115

> <Synonyms>
Methotrexate sodium
 Trexall (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methotrexate sodium

> <Canonical_Smiles>
[Na+].CN(CC1=NC2=C(N)NC(=N)N=C2N=C1)c3ccc(cc3)C(=O)N[C@H](CCC(=O)[O-])C(=O)O

> <MMDid>
32005

> <Molecular_Formula>
C20H21N8NaO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.153262

$$$$

  SciTegic01210910592D

101106  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 18 20  1  0
 19 21  2  0
 22 23  1  0
 10 24  1  0
 11 25  1  0
  2 38  1  0
  3 38  1  0
 26 38  1  0
 18 39  2  0
 19 39  1  0
 27 39  1  0
 12 40  2  0
 13 40  1  0
 33 40  1  0
 28 41  1  0
 31 41  2  0
 29 42  1  0
 32 42  2  0
 30 43  1  0
 34 43  2  0
 20 44  2  0
 21 44  1  0
 14 45  2  0
 41 45  1  0
 15 46  2  0
 45 46  1  0
 22 47  1  0
 16 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 35 54  1  0
 17 55  1  0
 23 56  1  0
 47 57  1  0
 49 58  1  0
 50 59  1  0
 51 60  1  0
 52 61  1  0
 53 62  1  0
 54 63  1  0
 55 64  1  0
 48 65  1  0
 66 67  2  0
 66 68  1  0
 32 69  1  0
 36 69  2  0
  4 70  1  0
 64 70  2  0
 24 71  1  0
 66 71  1  0
 31 72  1  0
 46 72  1  0
 36 73  1  0
 42 73  1  0
 37 74  2  0
 43 74  1  0
 47 75  1  0
 56 75  2  0
 48 76  1  0
 58 76  2  0
 49 77  1  0
 62 77  2  0
 50 78  1  0
 63 78  2  0
 51 79  1  0
 61 79  2  0
 52 80  1  0
 57 80  2  0
 53 81  1  0
 59 81  2  0
 54 82  1  0
 60 82  2  0
 33 83  1  0
 34 83  1  0
 37 83  1  0
 25 84  1  0
 55 84  1  0
 65 84  1  0
 35 85  1  0
 44 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 59 90  1  0
 60 91  1  0
 61 92  1  0
 62 93  1  0
 63 94  1  0
 64 95  1  0
 65 96  2  0
 97 98  1  0
 98 99  2  0
 98100  1  0
M  END
> <Source_Id>
D02116

> <Synonyms>
Histrelin acetate
 Vantas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Histrelin acetate

> <Canonical_Smiles>
O.CCN=C(O)C1CCCN1C(=O)C(CCCNC(=N)N)N=C(O)C(CC(C)C)N=C(O)C(Cc2cn(Cc3ccccc3)cn2)N=C(O)C(Cc4ccc(O)cc4)N=C(O)C(CO)N=C(O)C(Cc5c[nH]c6ccccc56)N=C(O)C(Cc7cnc[nH]7)N=C(O)C8CCC(=N8)O.CC(=O)O

> <MMDid>
32006

> <Molecular_Formula>
C68H92N18O15

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
18

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1400.698957

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
M  CHG  2  20  -1  25   1
M  END
> <Source_Id>
D02119

> <Synonyms>
Ampicillin sodium (JP15/USP)
 Omnipen-N (TN)
 Viccillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampicillin sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32007

> <Molecular_Formula>
C16H18N3NaO4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.091573

$$$$

  SciTegic01210910592D

 19 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
M  CHG  2   8  -1  18   1
M  END
> <Source_Id>
D02120

> <Synonyms>
Citric acid monohydrate - potassium bicarbonate mixt
 K-lyte (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citric acid monohydrate - potassium bicarbonate mixt

> <Canonical_Smiles>
O.[K+].OC(=O)O.OC(=O)CC(O)(CC(=O)[O-])C(=O)O

> <MMDid>
32008

> <Molecular_Formula>
C7H11KO11

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.9938469

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  6  2  0
  5  7  2  0
  6  7  1  0
  3  8  2  0
  2  9  1  0
  6 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 15 16  2  0
  7 17  1  0
 15 17  1  0
 10 18  1  1
 11 18  2  0
  8 19  1  0
 12 19  1  0
 13 19  1  0
  9 20  2  0
  9 21  1  0
 11 22  1  0
 12 23  2  0
 14 24  2  0
 14 25  1  0
  4 26  1  0
 13 26  1  1
  5 27  1  0
 15 27  1  0
M  END
> <Source_Id>
D02121

> <Synonyms>
Ceftibuten (JP15)
 Ceftibuten dihydrate
 CETB
 Cedax (TN)
 Seftem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftibuten (JP15)

> <Canonical_Smiles>
O.O.OC(=O)C\C=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)O)\C3=CSC(=N)N3

> <MMDid>
32009

> <Molecular_Formula>
C15H18N4O8S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.056608

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  9  7  1  1
 10  7  1  1
  6 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  1  0
 10 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  0
 21  1  1  1
  8 21  1  0
  9 21  1  0
 10 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
 11 25  1  0
 16 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D02122

> <Synonyms>
Tetracycline hydrochloride (JP15/USP)
 TC
 Bristacycline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetracycline hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
32010

> <Molecular_Formula>
C22H25ClN2O8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.12994571

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  8  1  0
  3  8  2  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 11  1  0
  7 12  2  0
  3 13  1  0
  4 14  1  0
  2 15  1  0
 13 15  2  0
 10 16  1  0
 11 16  1  0
  9 17  1  0
 12 17  1  0
  9 18  1  0
 14 19  2  0
 12 20  1  0
  8 21  1  0
 13 22  1  0
 14 23  1  0
 16 24  1  1
 18 25  2  0
 19 25  1  0
  5 26  1  0
  6 26  1  0
 19 26  1  0
  7 27  1  0
 15 27  1  0
 18 27  1  0
 17 28  2  0
 20 29  2  0
 20 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D02123

> <Synonyms>
Trovafloxacin mesylate (USAN)
 Trovan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trovafloxacin mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.N[C@@H]1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F

> <MMDid>
32011

> <Molecular_Formula>
C21H19F3N4O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.0977416

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  6  1  0
  3  6  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  5 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  2 15  1  0
  5 15  1  0
  8 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
M  CHG  2  17  -1  19   1
M  END
> <Source_Id>
D02124

> <Synonyms>
Penciclovir sodium (USAN)
 Denavir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penciclovir sodium (USAN)

> <Canonical_Smiles>
[Na+].OCC(C[O-])CCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
32012

> <Molecular_Formula>
C10H14N5NaO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.099435

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8  9  2  0
 10 11  2  0
  6 12  1  0
  3 14  1  0
  7 14  1  0
  8 15  1  0
 13 15  2  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 16 18  1  0
 15 19  1  0
 11 20  1  0
 18 20  2  0
 14 21  1  0
 17 21  1  0
  4 22  1  0
  5 22  1  0
 12 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  1  0
 26 27  2  0
 28 32  1  0
 29 32  1  0
 30 32  1  0
 31 32  2  0
M  END
> <Source_Id>
D02125

> <Synonyms>
Chloroquine phosphate (USP)
 Aralen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloroquine phosphate (USP)

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
32013

> <Molecular_Formula>
C18H32ClN3O8P2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.13531871

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  1 11  1  0
  5 11  1  0
  6 12  1  0
  9 12  2  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 14 15  2  0
  7 16  1  0
  8 17  2  0
 15 17  1  0
 11 18  1  0
 14 18  1  0
  2 19  1  0
 13 19  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 23 24  2  0
 25 29  1  0
 26 29  1  0
 27 29  1  0
 28 29  2  0
M  END
> <Source_Id>
D02126

> <Synonyms>
Primaquine phosphate (USP)
 Primaquine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Primaquine phosphate (USP)

> <Canonical_Smiles>
COc1cc(NC(C)CCCN)c2ncccc2c1.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
32014

> <Molecular_Formula>
C15H27N3O9P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.122256

$$$$

  SciTegic01210910592D

 45 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
 27 28  1  0
 29 30  1  0
 27 31  1  0
 29 31  1  0
 28 32  1  0
 30 32  1  0
 33 34  1  0
 35 36  1  0
 33 37  1  0
 35 37  1  0
 34 38  1  0
 36 38  1  0
 39 40  1  0
 41 42  1  0
 39 43  1  0
 41 43  1  0
 40 44  1  0
 42 44  1  0
M  END
> <Source_Id>
D02127

> <Synonyms>
Piperazine citrate (USP)
 Piperazine citrate hydrate
 Bryrel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperazine citrate (USP)

> <Canonical_Smiles>
O.OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O.C1CNCCN1.C2CNCCN2.C3CNCCN3

> <MMDid>
32015

> <Molecular_Formula>
C24H48N6O15

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.317769

$$$$

  SciTegic01210910592D

 81 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  2  0
 15 25  1  0
 16 27  1  0
 17 27  1  0
 23 27  1  0
 26 27  1  0
 18 28  1  0
 22 28  1  0
 24 28  1  0
 25 28  1  0
 22 29  3  0
 19 30  1  0
 20 30  1  0
 21 30  1  0
 26 31  2  0
 26 32  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 39 40  1  0
 37 44  2  0
 38 44  1  0
 45 39  1  1
 41 45  1  0
 46 40  1  1
 42 46  1  0
 41 47  1  0
 42 47  1  0
 43 48  1  0
 44 48  1  0
 48 49  1  0
 33 50  1  0
 45 50  1  0
 46 50  1  0
 43 51  1  0
 49 52  2  0
 47 53  1  1
 49 53  1  0
 55 56  2  0
 55 57  1  0
 56 58  1  0
 57 59  2  0
 60 61  1  0
 58 65  2  0
 59 65  1  0
 66 60  1  1
 62 66  1  0
 67 61  1  1
 63 67  1  0
 62 68  1  0
 63 68  1  0
 64 69  1  0
 65 69  1  0
 69 70  1  0
 54 71  1  0
 66 71  1  0
 67 71  1  0
 64 72  1  0
 70 73  2  0
 68 74  1  1
 70 74  1  0
 76 80  1  0
 77 80  1  0
 78 80  2  0
 79 80  2  0
M  END
> <Source_Id>
D02128

> <Synonyms>
Difenoxin-atropine
 Motofen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difenoxin-atropine

> <Canonical_Smiles>
O.Cl.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.OC(=O)C7(CCN(CCC(C#N)(c8ccccc8)c9ccccc9)CC7)c%10ccccc%10.OS(=O)(=O)O

> <MMDid>
32016

> <Molecular_Formula>
C62H79ClN4O13S

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1154.50528971

$$$$

  SciTegic01210910592D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
 36 37  2  0
 36 38  1  0
 39 33  1  1
 37 40  1  0
 39 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 44  1  1
 46 47  1  1
 43 48  1  0
 44 48  1  0
 42 49  1  0
 46 49  1  0
 45 50  2  0
 47 50  1  0
 44 51  2  0
 45 52  1  0
 45 53  1  0
 46 54  1  0
 51 54  1  0
 52 54  1  0
 53 55  2  0
 34 56  1  0
 35 56  1  0
 47 56  1  1
 41 57  1  0
 48 58  2  0
 49 59  1  1
 50 60  1  0
 51 61  1  0
 52 62  2  0
 53 63  1  0
 54 64  1  1
 65 66  1  0
 66 67  1  0
M  END
> <Source_Id>
D02129

> <Synonyms>
Doxycycline hydrochloride hydrate (JP15)
 Doxycycline hyclate (USP)
 DOXY
 Doryx (TN)
 Periostat (TN)
 Vibra-tabs (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxycycline hydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.Cl.Cl.CCO.C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O.C[C@H]5[C@@H]6[C@@H](O)[C@@H]7[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]7(O)C(=C6C(=O)c8c(O)cccc58)
O)O

> <MMDid>
32017

> <Molecular_Formula>
C46H58Cl2N4O18

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.31232142

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  5  7  1  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  7 12  1  0
  8 13  2  0
  3 14  1  0
  6 14  1  0
 15 16  2  0
 15 17  1  0
 16 19  1  0
 18 19  2  0
 17 20  2  0
 18 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source_Id>
D02131

> <Synonyms>
Tegafur - uracil mixt
 Uftoral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tegafur - uracil mixt

> <Canonical_Smiles>
OC1=NC(=O)N(C=C1F)C2CCCO2.Oc3ccnc(O)n3

> <MMDid>
32018

> <Molecular_Formula>
C12H13FN4O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.0869992

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  5  6  1  0
  2  9  1  0
 10  6  1  1
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
 11 17  1  1
 15 18  1  0
  9 19  1  0
 12 20  1  1
 17 20  2  0
  3 21  1  0
  8 21  1  0
 11 21  1  0
 13 22  1  1
 14 23  1  1
 15 24  1  1
 17 25  1  0
 16 26  1  1
 18 26  1  0
  4 27  1  0
 18 27  1  1
M  END
> <Source_Id>
D02132

> <Synonyms>
Clindamycin hydrochloride (JP15/USP)
 Cleocin hydrochloride (TN)
 Dalacin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clindamycin hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCC[C@H]1C[C@@H](N(C)C1)C(=N[C@@H](C(C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
32019

> <Molecular_Formula>
C18H34Cl2N2O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.15654942

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
  8 14  2  0
  9 14  1  0
 11 15  1  0
 14 15  1  0
 10 16  2  0
 15 16  1  0
 12 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 19 20  2  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 26 27  1  0
 22 29  2  0
 23 29  1  0
 24 30  2  0
 28 30  1  0
 25 31  2  0
 29 31  1  0
 30 31  1  0
 28 32  1  0
 26 33  1  0
 32 33  2  0
 27 34  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 38 42  1  0
M  END
> <Source_Id>
D02133

> <Synonyms>
Naphazoline hydrochloride - pheniramine maleate mixt
 Naphcon-A (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naphazoline hydrochloride - pheniramine maleate mixt

> <Canonical_Smiles>
Cl.CN(C)CCC(c1ccccc1)c2ccccn2.OC(=O)\C=C/C(=O)O.C(C3=NCCN3)c4cccc5ccccc45

> <MMDid>
32020

> <Molecular_Formula>
C34H39ClN4O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.26598371

$$$$

  SciTegic01210910592D

 54 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 20  2  1  1
 17 20  1  0
 19 20  1  0
 21  3  1  1
 16 21  1  0
  4 22  1  0
 23  5  1  1
 24  6  1  1
 25  7  1  1
 16 26  1  0
 27 15  1  1
 18 28  1  0
 26 29  1  0
 22 30  1  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 22 33  1  0
 23 34  1  0
 29 35  1  0
 36  8  1  1
 17 36  1  0
 33 36  1  0
 37  9  1  1
 18 37  1  0
 32 37  1  0
 38 10  1  1
 27 38  1  0
 31 38  1  0
 11 39  1  0
 12 39  1  0
 26 39  1  1
 13 40  1  0
 19 40  1  0
 24 40  1  0
 29 41  1  1
 31 42  1  1
 32 43  1  1
 34 44  2  0
 36 45  1  0
 38 46  1  0
 14 47  1  0
 37 47  1  0
 21 48  1  0
 35 48  1  0
 25 49  1  0
 28 49  1  0
 27 50  1  0
 34 50  1  0
 28 51  1  1
 30 51  1  1
 33 52  1  1
 35 52  1  1
M  END
> <Source_Id>
D02134

> <Synonyms>
Azithromycin hydrate (JP15)
 Zithromac (TN)
 Zmax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azithromycin hydrate (JP15)

> <Canonical_Smiles>
O.O.CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
32021

> <Molecular_Formula>
C38H76N2O14

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.529658

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  6  1  0
  2  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  6 11  1  0
  3 12  1  0
 10 13  2  0
 12 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 19 20  2  0
 19 23  1  0
 21 23  1  0
 22 23  2  0
 21 24  1  0
 20 25  1  0
 22 26  1  0
 25 26  2  0
 24 27  1  0
 24 28  1  1
 25 29  1  0
 26 30  1  0
 27 31  2  0
 27 32  1  0
M  END
> <Source_Id>
D02135

> <Synonyms>
Levodopa - benserazide hydrochloride mixt
 Madopar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levodopa - benserazide hydrochloride mixt

> <Canonical_Smiles>
Cl.N[C@H](Cc1ccc(O)c(O)c1)C(=O)O.NC(CO)C(=NNCc2ccc(O)c(O)c2O)O

> <MMDid>
32022

> <Molecular_Formula>
C19H27ClN4O9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.14665871

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
 38 39  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  1
 31 46  1  0
 32 46  1  0
 41 46  1  0
 39 47  1  1
 40 48  1  1
 42 48  2  0
 41 49  1  0
 43 49  1  0
 44 49  1  0
 42 50  1  0
 43 51  2  0
 45 52  2  0
 45 53  1  0
 44 54  1  1
 46 54  1  0
M  CHG  2  25  -1  55   1
M  END
> <Source_Id>
D02136

> <Synonyms>
Ampicillin - dicloxacillin sodium mixt

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampicillin - dicloxacillin sodium mixt

> <Canonical_Smiles>
O.[Na+].Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(Cl)cccc4Cl.CC5(C)S[C@H]6[C@@H](N=C(O)[C@@H](N)c7ccccc7)C(=O)N6[C@@H]5C(=O)O

> <MMDid>
32023

> <Molecular_Formula>
C35H37Cl2N6NaO10S2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.12873642

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  CHG  2  25  -1  31   1
M  END
> <Source_Id>
D02137

> <Synonyms>
Dicloxacillin sodium hydrate (JP15)
 Dicloxacillin sodium (USP)
 Dycill (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dicloxacillin sodium hydrate (JP15)

> <Canonical_Smiles>
O.[Na+].Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(Cl)cccc4Cl

> <MMDid>
32024

> <Molecular_Formula>
C19H18Cl2N3NaO6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.01910842

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 20 22  1  0
 21 23  2  0
 19 24  2  0
 19 25  1  0
 18 27  1  0
 26 28  1  0
 20 30  2  0
 21 30  1  0
 29 30  1  0
 22 31  2  0
 23 31  1  0
 24 33  1  0
 32 33  2  0
 25 34  2  0
 32 34  1  0
 26 35  1  0
 29 35  1  0
 32 35  1  0
  2 36  1  0
  3 36  1  0
 27 36  1  0
 28 36  1  0
  4 37  1  0
 31 37  1  0
M  CHG  2  36   1  38  -1
M  END
> <Source_Id>
D02140

> <Synonyms>
Thonzonium bromide (USAN)
 Tonzonium bromide (INN)
 Thonzide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thonzonium bromide (USAN)

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2

> <MMDid>
32025

> <Molecular_Formula>
C32H55BrN4O

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.3559236

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
 11 15  1  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D02145

> <Synonyms>
Piperazine adipate (JP15)
 Camin AP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperazine adipate (JP15)

> <Canonical_Smiles>
OC(=O)CCCCC(=O)O.C1CNCCN1

> <MMDid>
32026

> <Molecular_Formula>
C10H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.142308

$$$$

  SciTegic01210910592D

 66 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 46 48  1  0
 47 49  2  0
 45 50  1  0
 46 51  2  0
 47 51  1  0
 48 52  2  0
 49 52  1  0
 50 53  2  0
 51 53  1  0
 50 54  1  0
 52 55  1  0
 56 60  1  0
 57 60  1  0
 58 60  1  0
 59 60  2  0
 61 65  1  0
 62 65  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Source_Id>
D02146

> <Synonyms>
Acetaminophen - codeine phosphate mixt
 Tylenol w/codeine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetaminophen - codeine phosphate mixt

> <Canonical_Smiles>
O.COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.CC(=Nc%11ccc(O)cc%11)O.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
32027

> <Molecular_Formula>
C44H59N3O17P2

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.331976

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  0
M  END
> <Source_Id>
D02147
DB01001

> <Synonyms>
Albuterol (USP)
 Proventil (TN)
Salbutamol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Albuterol (USP)

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

> <MMDid>
32028

> <Molecular_Formula>
C13H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.152144

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 11 16  1  0
 15 16  1  0
 10 17  2  0
 15 17  1  0
 13 18  1  0
 16 18  2  0
 14 19  1  0
 17 19  1  0
 18 19  1  0
  1 20  1  0
 12 20  1  0
 13 20  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 21 25  1  1
 22 26  1  1
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
M  END
> <Source_Id>
D02148

> <Synonyms>
Phenindamine tartrate (USAN)
 Nolahist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenindamine tartrate (USAN)

> <Canonical_Smiles>
CN1CCC2=C(C1)C(c3ccccc3)c4ccccc24.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32029

> <Molecular_Formula>
C23H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.168189

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  1
 14 15  1  0
 14 16  1  0
 15 17  1  0
 14 18  1  1
 15 19  1  1
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
M  END
> <Source_Id>
D02149

> <Synonyms>
Epinephrine bitartrate (JAN/USP)
 Asmatane mist (TN)
 Medihaler-epi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epinephrine bitartrate (JAN/USP)

> <Canonical_Smiles>
CNC[C@@H](O)c1ccc(O)c(O)c1.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32030

> <Molecular_Formula>
C13H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.105984

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  6 12  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  1
M  END
> <Source_Id>
D02150

> <Synonyms>
l-Isoprenaline hydrochloride (JP15)
 Proternol-L (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
l-Isoprenaline hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CC(C)NC[C@@H](O)c1ccc(O)c(O)c1

> <MMDid>
32031

> <Molecular_Formula>
C11H18ClNO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.09752171

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  9  2  0
  7 10  2  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
 10 13  1  0
  8 14  1  0
 12 14  1  0
 11 15  1  0
M  END
> <Source_Id>
D02151

> <Synonyms>
Tulobuterol (JAN/INN)
 Atenos (TN)
 Hokunalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tulobuterol (JAN/INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccccc1Cl

> <MMDid>
32032

> <Molecular_Formula>
C12H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.10769171

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  2  0
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 28  1  0
 27 29  2  0
 23 31  1  0
 24 31  1  0
 30 31  1  0
 25 32  1  0
 26 33  2  0
 27 33  1  0
 30 33  1  0
 28 34  2  0
 29 34  1  0
 32 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
 38 42  1  1
 39 43  1  1
 40 44  2  0
 40 45  1  0
 41 46  2  0
 41 47  1  0
M  END
> <Source_Id>
D02152

> <Synonyms>
Hydrocodone bitartrate - ibuprofen mixt
 Vicoprofen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocodone bitartrate - ibuprofen mixt

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CCC(=O)[C@H]5Oc1c2[C@]45CCN3C.CC(C)Cc6ccc(cc6)C(C)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32033

> <Molecular_Formula>
C35H45NO11

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.299264

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
 25 27  1  0
 26 28  2  0
 24 29  1  0
 25 30  2  0
 26 30  1  0
 27 31  2  0
 28 31  1  0
 29 32  2  0
 30 32  1  0
 29 33  1  0
 31 34  1  0
M  END
> <Source_Id>
D02153

> <Synonyms>
Acetaminophen - oxycodone hydrochloride mixt
 Percocet (TN)
 Roxicet 5/500 (TN)
 Tylox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetaminophen - oxycodone hydrochloride mixt

> <Canonical_Smiles>
Cl.COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.CC(=Nc6ccc(O)cc6)O

> <MMDid>
32034

> <Molecular_Formula>
C26H31ClN2O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.18706571

$$$$

  SciTegic01210910592D

 95106  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
 26 27  2  0
 28 29  1  0
 30 31  1  0
 26 33  1  0
 32 33  1  0
 28 34  1  0
 27 35  1  0
 36 32  1  1
 33 37  2  0
 35 38  2  0
 37 38  1  0
 34 39  1  0
 40 30  1  1
 37 40  1  0
 39 40  1  0
 29 41  1  0
 36 41  1  0
 40 41  1  0
 24 42  1  0
 31 42  1  0
 36 42  1  0
 34 43  2  0
 41 44  1  1
 25 45  1  0
 35 45  1  0
 38 46  1  0
 39 46  1  1
 49 50  2  0
 51 52  1  0
 53 54  1  0
 49 56  1  0
 55 56  1  0
 51 57  1  0
 50 58  1  0
 59 55  1  1
 56 60  2  0
 58 61  2  0
 60 61  1  0
 57 62  1  0
 63 53  1  1
 60 63  1  0
 62 63  1  0
 52 64  1  0
 59 64  1  0
 63 64  1  0
 47 65  1  0
 54 65  1  0
 59 65  1  0
 57 66  2  0
 64 67  1  1
 48 68  1  0
 58 68  1  0
 61 69  1  0
 62 69  1  1
 71 72  2  0
 71 73  1  0
 72 74  1  0
 70 75  1  0
 73 76  2  0
 74 77  2  0
 76 77  1  0
 76 78  1  0
 75 79  2  0
 78 80  2  0
 78 81  1  0
 75 82  1  0
 77 82  1  0
 83 84  1  0
 85 86  2  0
 83 87  2  0
 85 87  1  0
 84 88  2  0
 86 88  1  0
 87 89  1  0
 88 90  1  0
 89 91  1  0
 89 92  2  0
 90 93  1  0
 90 94  2  0
M  END
> <Source_Id>
D02154

> <Synonyms>
Aspirin - oxycodone hydrochloride - oxycodone terephthalate mixt
 Percodan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspirin - oxycodone hydrochloride - oxycodone terephthalate mixt

> <Canonical_Smiles>
Cl.COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.COc6ccc7C[C@@H]8N(C)CC[C@@]9%10[C@H](Oc6c79)C(=O)CC[C@@]8%10O.COc%11ccc%12C[C@@H]%13N(C)CC[C@@]%14%15[C@H](Oc%11c%12%14)C(=O)CC[C@@]%13%15O
.CC(=O)Oc%16ccccc%16C(=O)O.OC(=O)c%17ccc(cc%17)C(=O)O

> <MMDid>
32035

> <Molecular_Formula>
C71H78ClN3O20

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1327.48672471

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 18  2  1  1
 17 18  1  0
 12 19  2  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 22 16  1  1
 18 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 25  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 26 31  1  0
 29 32  2  0
 30 33  2  0
 32 33  1  0
 32 34  1  0
 31 35  2  0
 34 36  2  0
 34 37  1  0
 31 38  1  0
 33 38  1  0
 43 44  2  0
 43 45  1  0
 42 47  2  0
 44 47  1  0
 39 48  1  0
 42 48  1  0
 43 48  1  0
 40 49  1  0
 44 49  1  0
 46 49  1  0
 41 50  1  0
 45 50  1  0
 46 50  1  0
 45 51  2  0
 46 52  2  0
M  END
> <Source_Id>
D02155

> <Synonyms>
Aspirin - caffeine - propoxyphene hydrochloride mixit
 Darvon compound-65 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspirin - caffeine - propoxyphene hydrochloride mixit

> <Canonical_Smiles>
Cl.CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)CN(C)C)c2ccccc2.CN3C(=O)N(C)c4ncn(C)c4C3=O.CC(=O)Oc5ccccc5C(=O)O

> <MMDid>
32036

> <Molecular_Formula>
C39H48ClN5O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
749.31914271

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  END
> <Source_Id>
D02156

> <Synonyms>
Prednisolone succinate (JP15)
 Prednisolone hemisuccinate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone succinate (JP15)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O

> <MMDid>
32037

> <Molecular_Formula>
C25H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20972

$$$$

  SciTegic01210910592D

 68 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 32  2  0
 30 32  1  0
 31 32  1  0
 31 33  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  1
 24 39  1  0
 25 39  1  0
 35 39  1  0
 33 40  2  0
 34 40  1  1
 35 41  1  0
 36 41  1  0
 37 41  1  0
 33 42  1  0
 36 43  2  0
 38 44  2  0
 38 45  1  0
 37 46  1  1
 39 46  1  0
 47 49  2  0
 47 50  1  0
 48 51  2  0
 48 52  1  0
 49 53  1  0
 50 54  2  0
 51 55  1  0
 52 56  2  0
 57 58  1  0
 53 61  2  0
 54 61  1  0
 59 61  1  0
 55 62  2  0
 56 62  1  0
 60 62  1  0
 57 63  1  0
 59 63  1  0
 58 64  1  0
 60 64  1  0
M  END
> <Source_Id>
D02157

> <Synonyms>
Benzylpenicillin benzathine hydrate (JP15)
 Penicillin G benzathine (USP)
 Bicillin L-A (TN)
 Permapen (TN)
 Wycillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzylpenicillin benzathine hydrate (JP15)

> <Canonical_Smiles>
O.O.O.O.CC1(C)S[C@H]2[C@@H](N=C(O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O.CC4(C)S[C@H]5[C@@H](N=C(O)Cc6ccccc6)C(=O)N5[C@@H]4C(=O)O.C(CNCc7ccccc7)NCc8ccccc8

> <MMDid>
32038

> <Molecular_Formula>
C48H64N6O12S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.402366

$$$$

  SciTegic01210910592D

 60 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 20 24  1  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 22 28  1  0
 24 31  1  0
 25 32  1  0
 29 33  1  0
 30 34  1  0
 26 38  2  0
 35 38  1  0
 29 39  1  0
 30 39  1  0
 40 36  1  1
 37 40  1  0
 27 41  2  0
 28 42  2  0
 41 42  1  0
 41 43  1  0
 31 47  1  0
 44 47  2  0
  6 48  1  0
 32 48  2  0
 38 48  1  0
 33 49  1  0
 34 49  1  0
 45 49  1  0
 35 50  1  0
 43 50  1  0
 46 50  1  0
 43 51  2  0
 44 52  1  0
 45 53  2  0
 46 54  2  0
  3 55  1  0
 40 55  1  0
  4 56  1  0
 42 56  1  0
 36 57  1  0
 45 57  1  0
 37 58  1  0
 46 58  1  0
 39 59  1  0
 44 59  1  0
M  CHG  2  48   1  52  -1
M  END
> <Source_Id>
D02158

> <Synonyms>
Menopafant (JAN)
 Minopafant (INN)
 E 5880

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Menopafant (JAN)

> <Canonical_Smiles>
Cl.CCCCCCCCCCCCCCCCCCN=C([O-])OC1CCN(CC1)C(=O)OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c3ccccc3OC)OC

> <MMDid>
32039

> <Molecular_Formula>
C46H73ClN4O9

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.50660871

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  7 11  1  0
  4 12  1  0
  8 12  1  0
  5 13  1  0
 11 13  2  0
  6 14  1  0
 12 14  2  0
  9 15  2  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
  3 17  2  0
  9 17  1  0
  4 18  2  0
 10 18  1  0
  5 19  1  0
  6 20  1  0
 15 21  1  0
 16 22  1  0
  7 23  1  0
  8 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D02160

> <Synonyms>
Pyrithioxine (JAN)
 Pyritinol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrithioxine (JAN)

> <Canonical_Smiles>
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

> <MMDid>
32040

> <Molecular_Formula>
C16H20N2O4S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.08645

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  8  1  0
  4  9  1  0
  6  9  1  0
  5 10  1  0
  7 10  1  0
 11 13  2  0
 12 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
  2 22  1  0
 17 22  2  0
  4 23  1  0
 18 23  2  0
  5 24  1  0
  8 24  1  0
 16 24  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  2  0
  9 29  1  0
 10 30  1  0
 17 31  1  0
 18 32  1  0
M  END
> <Source_Id>
D02161

> <Synonyms>
Ioxilan (JAN/USP/INN)
 Oxilan-300 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioxilan (JAN/USP/INN)

> <Canonical_Smiles>
CC(=O)N(CC(O)CO)c1c(I)c(C(=NCCO)O)c(I)c(C(=NCC(O)CO)O)c1I

> <MMDid>
32041

> <Molecular_Formula>
C18H24I3N3O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.869746

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  9 13  1  0
 12 13  2  0
  7 14  2  0
  6 15  2  0
 14 15  1  0
 12 16  1  0
 14 16  1  0
  8 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 13 19  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D02162

> <Synonyms>
Chlorprothixene hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorprothixene hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(C)CC\C=C/1\c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
32042

> <Molecular_Formula>
C18H19Cl2NS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.06152542

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  6 17  1  0
 16 17  2  0
  4 18  2  0
 16 19  1  0
  5 20  2  0
 18 20  1  0
  7 21  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 10 26  1  0
 11 26  1  0
 12 27  1  0
 13 27  1  0
 14 27  1  0
  9 28  1  0
 18 28  1  0
 19 28  1  0
 15 29  1  0
 20 30  1  0
 21 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D02163

> <Synonyms>
Fluphenazine maleate (JAN)
 Flumezin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluphenazine maleate (JAN)

> <Canonical_Smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.OC(=O)\C=C/C(=O)O

> <MMDid>
32043

> <Molecular_Formula>
C26H30F3N3O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
553.1858276

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
M  CHG  2  20   1  21  -1
M  END
> <Source_Id>
D02164

> <Synonyms>
Cetrimide (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetrimide (JAN)

> <Canonical_Smiles>
[OH-].CCCCCCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
32044

> <Molecular_Formula>
C19H43NO

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.334464

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
  1 22  1  0
  2 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  2  0
 18 25  1  0
 20 26  1  0
 22 26  1  0
 19 27  1  0
 28 19  1  1
 22 29  2  0
 24 30  1  0
 29 31  1  0
 30 32  1  0
 31 34  1  0
 33 35  1  1
 25 36  1  0
 32 37  1  0
  3 39  1  0
  4 39  1  0
  5 39  1  0
  6 40  1  0
  7 40  1  0
 29 40  1  0
 41  8  1  1
 27 41  1  0
 33 41  1  0
 34 41  1  0
 21 42  1  0
 28 42  1  0
 33 42  1  0
 20 43  1  0
 35 43  1  0
 40 43  1  0
 30 44  1  1
 38 44  2  0
 23 45  2  0
 27 46  1  1
 31 47  1  1
 32 48  1  1
 34 49  2  0
 36 50  2  0
 37 51  2  0
 38 52  1  0
 43 53  1  1
 21 54  1  0
 28 54  1  0
 26 55  1  1
 37 55  1  0
 35 56  1  1
 36 56  1  0
 23 57  1  0
 42 57  1  1
 38 58  1  0
 39 58  1  0
M  END
> <Source_Id>
D02165

> <Synonyms>
Docetaxel hydrate (JAN)
 Docetaxel (USAN)
 Taxotere (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Docetaxel hydrate (JAN)

> <Canonical_Smiles>
O.O.O.CC(=O)O[C@@]12CO[C@H]1C[C@@H](O)[C@]3(C)[C@H]2[C@@H](OC(=O)c4ccccc4)[C@]5(O)C[C@@H](OC(=O)[C@@H](O)[C@H](N=C(O)OC(C)(C)C)c6ccccc6)C(=C([C@H](O)C3=O)C5(C)C)C

> <MMDid>
32045

> <Molecular_Formula>
C43H59NO17

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.378304

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
 19 20  1  0
 17 21  1  0
 19 21  1  0
 18 22  1  0
 20 22  1  0
  5 23  1  0
  9 23  1  0
  6 24  1  0
 10 24  1  0
  7 25  1  0
 13 25  1  0
  8 26  1  0
 14 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 16 30  1  0
 21 31  2  0
 22 32  2  0
M  END
> <Source_Id>
D02166

> <Synonyms>
Mitoxantrone hydrochloride (JAN/USP)
 Novantron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitoxantrone hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <MMDid>
32046

> <Molecular_Formula>
C22H30Cl2N4O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.15424142

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 17 18  1  0
  1 20  1  0
 19 20  1  0
 11 21  2  0
 12 21  1  0
 19 21  1  0
 13 22  2  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  1  0
 22 24  1  0
 23 24  1  0
 18 25  1  0
 20 25  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
M  END
> <Source_Id>
D02167

> <Synonyms>
Prenylamine lactate (JAN)
 Segontin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prenylamine lactate (JAN)

> <Canonical_Smiles>
CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3.CC(O)C(=O)O

> <MMDid>
32047

> <Molecular_Formula>
C27H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.246044

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  1  0
  7 12  2  0
  9 12  1  0
  7 13  1  0
 10 14  1  0
 13 14  2  0
 11 15  1  0
  8 16  1  0
 15 16  2  0
  5 17  2  0
 13 17  1  0
  8 18  2  0
  6 19  2  0
 14 19  1  0
 12 20  1  0
 18 20  1  0
 15 21  1  0
  4 23  1  0
 16 23  1  0
 22 23  1  0
 17 24  1  0
 20 24  2  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
  9 26  1  0
 18 26  1  0
 21 26  1  0
 19 27  1  0
 21 28  2  0
 22 29  2  0
 23 30  1  1
 11 31  1  0
 22 31  1  0
M  END
> <Source_Id>
D02168

> <Synonyms>
Nogitecan hydrochloride (JAN)
 Topotecan hydrochloride (USAN)
 Hycamtin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nogitecan hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O

> <MMDid>
32048

> <Molecular_Formula>
C23H24ClN3O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.14044971

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  2  0
  1 14  2  0
  5 15  1  0
 11 15  2  0
 12 15  1  0
  6 16  2  0
 11 16  1  0
  7 17  2  0
 14 17  1  0
  8 18  2  0
 17 18  1  0
 16 19  1  0
  9 20  1  0
 13 20  2  0
 10 21  1  0
 13 21  1  0
 14 21  1  0
 12 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D02169

> <Synonyms>
Croconazole hydrochloride (JP15)
 Pilzcin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Croconazole hydrochloride (JP15)

> <Canonical_Smiles>
Cl.Clc1cccc(COc2ccccc2C(=C)n3ccnc3)c1

> <MMDid>
32049

> <Molecular_Formula>
C18H16Cl2N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.06396842

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 11  1  0
  4 11  1  0
  9 12  1  0
 10 12  1  0
  5 13  1  0
 11 13  2  0
  6 14  2  0
 13 14  1  0
  7 15  1  0
  9 15  1  0
  8 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D02170

> <Synonyms>
Indeloxazine hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indeloxazine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.C(Oc1cccc2C=CCc12)C3CNCCO3

> <MMDid>
32050

> <Molecular_Formula>
C14H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.10260671

$$$$

  SciTegic01210910592D

 62 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7 13  2  0
  9 13  1  0
  8 14  2  0
 10 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  2  0
 10 20  2  0
  5 21  2  0
  6 22  2  0
 23 11  1  1
 24 12  1  1
 15 25  1  0
 17 25  1  0
 16 26  1  0
 18 26  1  0
 25 26  1  0
 17 27  2  0
 19 27  1  0
 18 28  2  0
 20 28  1  0
 15 29  2  0
 21 29  1  0
 16 30  2  0
 22 30  1  0
 23 31  1  0
 24 32  1  0
 27 33  1  0
 29 33  1  0
 28 34  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 35 37  1  0
 36 38  1  0
 13 39  1  0
 14 40  1  0
 37 41  1  0
 38 42  1  0
 11 43  1  0
 12 44  1  0
 19 45  1  0
 20 46  1  0
 31 47  1  1
 32 48  1  1
 33 49  2  0
 34 50  2  0
 35 51  1  1
 36 52  1  1
 37 53  1  1
 38 54  1  1
 39 55  2  0
 39 56  1  0
 40 57  2  0
 40 58  1  0
 21 59  1  0
 41 59  1  1
 22 60  1  0
 42 60  1  1
 23 61  1  0
 41 61  1  0
 24 62  1  0
 42 62  1  0
M  END
> <Source_Id>
D02171

> <Synonyms>
Sennoside (JAN)
 Sennosides (USP)
 Pursennid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sennoside (JAN)

> <Canonical_Smiles>
OC[C@@H]1O[C@H](Oc2cccc3C(C4c5cccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
32051

> <Molecular_Formula>
C42H38O20

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.19565

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  7  8  1  0
  7 11  1  0
  9 11  2  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  2  0
 17 15  1  1
 12 18  1  0
 17 18  1  0
 13 19  2  0
 16 19  1  0
 14 20  2  0
 15 21  2  0
 20 21  1  0
 16 22  1  0
  1 23  1  0
  8 23  1  0
 17 23  1  0
 22 24  2  0
  2 25  1  0
 13 25  1  0
  3 26  1  0
 19 26  1  0
  4 27  1  0
 21 27  1  0
 10 28  1  0
 14 28  1  0
 10 29  1  0
 20 29  1  0
 18 30  1  1
 22 30  1  0
M  END
> <Source_Id>
D02172

> <Synonyms>
Noscapine hydrochloride (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Noscapine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5c(OC)c34

> <MMDid>
32052

> <Molecular_Formula>
C22H24ClNO7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.12413171

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  3  4  2  0
  5  6  2  0
  7  8  1  0
  3 11  1  0
 10 11  1  0
  5 12  1  0
  9 12  1  0
  4 13  1  0
 14  9  1  1
 11 15  2  0
 13 16  2  0
 15 16  1  0
 17  6  1  1
  7 17  1  0
 14 17  1  0
 15 17  1  0
  1 18  1  0
  8 18  1  0
 10 18  1  0
 12 19  1  1
  2 20  1  0
 13 20  1  0
 14 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D02173

> <Synonyms>
Galantamine hydrobromide (JAN/USAN)
 Razadyne (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Galantamine hydrobromide (JAN/USAN)

> <Canonical_Smiles>
Br.COc1ccc2CN(C)CC[C@@]34C=C[C@@H](O)C[C@H]3Oc1c24

> <MMDid>
32053

> <Molecular_Formula>
C17H22BrNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.0783066

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
 13  1  1  1
  9 13  1  0
  2 14  1  0
  5 15  1  0
 10 15  2  0
  7 16  1  0
 10 16  1  0
 17  6  1  1
 18  9  1  1
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21  3  1  1
  8 21  1  0
 15 21  1  0
 22  4  1  1
 11 22  1  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
 21 23  1  0
 13 24  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 24 30  1  1
 12 31  1  0
 14 31  1  0
M  END
> <Source_Id>
D02174

> <Synonyms>
Dexamethasone acetate (JAN/USP)
 Decadronal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone acetate (JAN/USP)

> <Canonical_Smiles>
O.C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
32054

> <Molecular_Formula>
C24H33FO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.2210332

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
 26 27  1  0
 26 31  1  0
 28 31  2  0
 29 32  1  0
 31 32  1  0
 28 33  1  0
 32 34  2  0
 33 35  2  0
 34 35  1  0
 24 36  1  0
 27 36  1  0
 29 36  1  0
 25 37  1  0
 34 37  1  0
 30 38  1  0
 33 38  1  0
 30 39  1  0
 35 39  1  0
M  END
> <Source_Id>
D02175

> <Synonyms>
Compound oxycodone (JP15)
 Pavinal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Compound oxycodone (JP15)

> <Canonical_Smiles>
O.O.O.Cl.Cl.COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.COc6c7CN(C)CCc7cc8OCOc68

> <MMDid>
32055

> <Molecular_Formula>
C30H44Cl2N2O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.23730342

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  6  1  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
  9 13  2  0
  7 14  2  0
  7 15  1  0
 11 16  2  0
 14 16  1  0
 11 17  1  0
 15 17  2  0
 13 18  1  0
 16 18  1  0
 13 19  1  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
  6 22  1  0
  8 22  1  0
 15 22  1  0
  9 23  1  0
 12 23  1  0
 14 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D02178

> <Synonyms>
Grepafloxacin hydrochloride (JAN/USAN)
 GPFX
 Raxar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Grepafloxacin hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4

> <MMDid>
32056

> <Molecular_Formula>
C19H23ClFN3O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.14119791

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
  8 12  1  0
M  END
> <Source_Id>
D02179

> <Synonyms>
Pyridoxine hydrochloride (JP15/USP)
 Hexa-betalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyridoxine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.Cc1ncc(CO)c(CO)c1O

> <MMDid>
32057

> <Molecular_Formula>
C8H12ClNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.05057171

$$$$

  SciTegic01210910592D

 87 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  8  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 10 14  1  0
 12 14  1  0
 11 15  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
 13 18  1  0
 19  1  1  1
  7 19  1  0
 16 19  1  0
  6 20  1  0
  9 21  1  1
 10 22  1  1
 11 23  1  1
  2 24  1  0
 16 24  1  1
 12 25  1  1
 13 26  1  1
 19 27  1  0
  7 28  1  0
 18 28  1  0
  8 29  1  0
 17 29  1  0
 14 30  1  1
 17 30  1  1
 15 31  1  1
 18 31  1  1
 34 35  1  0
 34 39  2  0
 37 39  1  0
 35 40  1  0
 36 41  1  0
 36 42  1  0
 41 45  1  0
 43 45  1  0
 42 46  1  0
 43 46  1  0
 44 47  1  0
 40 48  1  0
 44 49  1  0
 50 32  1  1
 38 50  1  0
 47 50  1  0
 37 51  1  0
 40 52  1  1
 41 53  1  1
 42 54  1  1
 33 55  1  0
 47 55  1  1
 43 56  1  1
 44 57  1  1
 50 58  1  0
 38 59  1  0
 49 59  1  0
 39 60  1  0
 48 60  1  0
 45 61  1  1
 48 61  1  1
 46 62  1  1
 49 62  1  1
 63 67  1  0
 64 67  1  0
 65 67  2  0
 66 67  2  0
 68 72  1  0
 69 72  1  0
 70 72  2  0
 71 72  2  0
 73 77  1  0
 74 77  1  0
 75 77  2  0
 76 77  2  0
 78 82  1  0
 79 82  1  0
 80 82  2  0
 81 82  2  0
 83 87  1  0
 84 87  1  0
 85 87  2  0
 86 87  2  0
M  END
> <Source_Id>
D02181

> <Synonyms>
Sisomicin sulfate (JP15/USP)
 Siseptin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sisomicin sulfate (JP15/USP)

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC(=CC[C@@H]3N)CN)[C@H]2O)OC[C@]1(C)O.CN[C@H]4[C@H](O)[C@H](O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O[C@@H]6OC(=CC[C@@H]6N)CN)[C@H]5O)OC[C@]4(C)
O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
32058

> <Molecular_Formula>
C38H84N10O34S5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
10

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1384.375505

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
 12  8  1  1
 10 12  1  0
 13  9  1  1
 10 14  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  1
  1 18  1  0
 12 18  1  0
 13 18  1  0
 16 19  2  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D02182

> <Synonyms>
Cocaine hydrochloride (JP15/USP)
 Cocaine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cocaine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.COC(=O)[C@@H]1C(C[C@H]2CC[C@@H]1N2C)OC(=O)c3ccccc3

> <MMDid>
32059

> <Molecular_Formula>
C17H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.12373671

$$$$

  SciTegic01210910592D

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
M  CHG  2   6  -1   7   1
M  END
> <Source_Id>
D02183

> <Synonyms>
Sodium lactate (JAN/USP)
 Mediject L (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium lactate (JAN/USP)

> <Canonical_Smiles>
[Na+].CC(O)C(=O)[O-]

> <MMDid>
32060

> <Molecular_Formula>
C3H5NaO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.01364

$$$$

  SciTegic01210910592D

 71 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
M  END
> <Source_Id>
D02184

> <Synonyms>
Erythromycin stearate (JP15/USP)
 ES
 Bristamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin stearate (JP15/USP)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
32061

> <Molecular_Formula>
C55H103NO15

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.732774

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
 10  7  1  1
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 15 18  2  0
  9 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 13 23  1  1
 15 24  1  0
 19 25  2  0
 19 26  2  0
  7 27  1  0
 12 27  1  0
M  CHG  2  21  -1  28   1
M  END
> <Source_Id>
D02185

> <Synonyms>
Chloramphenicol sodium succinate (JP15/USP)
 CP
 Chloromycetin succinate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloramphenicol sodium succinate (JP15/USP)

> <Canonical_Smiles>
[Na+].O[C@H]([C@H](COC(=O)CCC(=O)[O-])N=C(O)C(Cl)Cl)c1ccc(cc1)N(=O)=O

> <MMDid>
32062

> <Molecular_Formula>
C15H15Cl2N2NaO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.01031842

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 16  1  1  1
 14 16  1  0
 17  2  1  1
 12 17  1  0
 18  3  1  1
 19  4  1  1
 20  5  1  1
 21  6  1  1
 22  7  1  1
 18 22  1  0
 23  8  1  1
 12 24  1  0
 13 25  1  0
 13 26  1  0
 18 27  1  0
 19 27  1  0
 23 28  1  0
 25 28  1  0
 24 29  1  0
 16 30  1  0
 20 30  1  0
 20 31  1  0
 21 31  1  0
 19 32  1  0
 21 33  1  0
 29 34  1  0
 35 14  1  1
 15 35  1  0
 32 35  1  0
  9 36  1  0
 10 36  1  0
 24 36  1  1
 27 37  1  1
 28 38  1  1
 29 39  1  1
 32 40  2  0
 33 41  2  0
 11 42  1  0
 25 42  1  1
 15 43  1  0
 35 43  1  0
 17 44  1  0
 34 44  1  0
 23 45  1  0
 26 45  1  0
 22 46  1  0
 33 46  1  0
 26 47  1  1
 31 47  1  1
 30 48  1  1
 34 48  1  1
 49 53  1  0
 50 53  1  0
 51 53  1  0
 52 53  2  0
M  END
> <Source_Id>
D02186

> <Synonyms>
Oleandomycin phosphate (JAN)
 OL
 Matromycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oleandomycin phosphate (JAN)

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@H](C)C[C@@]4(CO4)C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@H]2C)O[C@H](C)[C@H]1O.OP(=O)(O)O

> <MMDid>
32063

> <Molecular_Formula>
C35H64NO16P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.396276

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  7  1  0
  3  7  1  0
  3  8  1  1
  4  8  1  0
  5  8  1  0
  6  8  2  0
M  CHG  3   4  -1   5  -1   9   2
M  END
> <Source_Id>
D02187

> <Synonyms>
Fosfomycin calcium (JP15)
 Fosfomycin calcium monohydrate
 Fosmicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfomycin calcium (JP15)

> <Canonical_Smiles>
O.[Ca+2].C[C@H]1O[C@H]1P(=O)([O-])[O-]

> <MMDid>
32064

> <Molecular_Formula>
C3H7CaO5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.9657032

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  2  1  1  1
  2  3  1  0
  2  7  1  0
  3  7  1  0
  3  8  1  1
  4  8  1  0
  5  8  1  0
  6  8  2  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <Source_Id>
D02188

> <Synonyms>
Fosfomycin sodium (JP15)
 Fosmicin S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfomycin sodium (JP15)

> <Canonical_Smiles>
[Na+].[Na+].C[C@H]1O[C@H]1P(=O)([O-])[O-]

> <MMDid>
32065

> <Molecular_Formula>
C3H5Na2O4P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.972087

$$$$

  SciTegic01210910592D

 41 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Mg  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  3  20  -1  40  -1  41   2
M  END
> <Source_Id>
D02189

> <Synonyms>
Magnesium stearate (JP15/NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium stearate (JP15/NF)

> <Canonical_Smiles>
[Mg+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
32066

> <Molecular_Formula>
C36H70MgO4

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
693.431878

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
  9 15  1  0
 11 16  1  1
  1 17  1  0
  2 17  1  0
 11 17  1  0
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 16 25  1  0
 14 26  1  1
 17 26  1  0
M  CHG  4  20  -1  23  -1  27   1  28   1
M  END
> <Source_Id>
D02190

> <Synonyms>
Carbenicillin sodium (JAN)
 Carbenicillin disodium (USP)
 Geopen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbenicillin sodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)[O-])c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32067

> <Molecular_Formula>
C17H16N2Na2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.052449

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  1 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  7 30  1  0
 16 30  1  1
  8 31  1  0
 18 31  1  0
M  CHG  2  26  -1  32   1
M  END
> <Source_Id>
D02191

> <Synonyms>
Cefamandole sodium (JAN)
 Kefdole (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefamandole sodium (JAN)

> <Canonical_Smiles>
[Na+].Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])[C@@H](O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
32068

> <Molecular_Formula>
C18H17N6NaO5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.059956

$$$$

  SciTegic01210910592D

 15 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 12  1  0
  8 12  1  0
 10 12  2  0
 11 12  2  0
M  CHG  2   9  -1  13   1
M  END
> <Source_Id>
D02192

> <Synonyms>
Saccharin sodium hydrate (JP15)
 Saccharin sodium (USP)
 Sodium saccharin dihydrate
 Sucaryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saccharin sodium hydrate (JP15)

> <Canonical_Smiles>
O.O.[Na+].[O-]C1=NS(=O)(=O)c2ccccc12

> <MMDid>
32069

> <Molecular_Formula>
C7H8NNaO5S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.00209

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 I   0  5
  1  6  1  0
  2  7  1  0
  8  9  1  0
  3 10  1  0
  4 10  1  0
  5 10  1  0
  8 10  1  0
  6 12  1  0
  7 13  1  0
 11 14  2  0
 12 14  1  0
 13 14  1  0
  9 15  1  0
 14 15  1  0
M  CHG  2  10   1  16  -1
M  END
> <Source_Id>
D02193
DB01057

> <Synonyms>
Ecothiopate iodide (JP15/INN)
 Echothiophate iodide (USP)
 Phospholine iodide (TN)
Echothiophate Iodide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ecothiopate iodide (JP15/INN)

> <Canonical_Smiles>
[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C

> <MMDid>
32070

> <Molecular_Formula>
C9H23INO3PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.018095

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
 10 13  1  1
 11 14  1  0
 12 15  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
  9 24  1  0
M  CHG  2  19  -1  25   1
M  END
> <Source_Id>
D02194

> <Synonyms>
Cilastatin sodium (JP15/USP)
 CS

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilastatin sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CC1(C)C[C@H]1C(=N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O)[O-]

> <MMDid>
32071

> <Molecular_Formula>
C16H25N2NaO5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.138189

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  1 16  1  0
 12 16  1  0
 13 16  2  0
 17  2  1  1
 18  3  1  1
 17 18  1  0
 19 14  1  1
 15 19  1  0
 20 12  1  1
 21 14  1  1
 10 22  1  0
 13 23  1  0
 19 24  1  0
 20 25  1  0
 24 25  1  0
 17 26  1  0
 21 26  1  0
 18 27  1  0
 22 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  1
 25 32  1  1
 11 33  1  0
 23 33  1  0
 15 34  1  0
 20 34  1  0
 21 35  1  0
 26 35  1  1
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 36 51  1  0
 47 51  1  0
 48 51  2  0
 52 37  1  1
 53 38  1  1
 52 53  1  0
 54 49  1  1
 50 54  1  0
 55 47  1  1
 56 49  1  1
 45 57  1  0
 48 58  1  0
 54 59  1  0
 55 60  1  0
 59 60  1  0
 52 61  1  0
 56 61  1  0
 53 62  1  0
 57 63  2  0
 57 64  1  0
 58 65  2  0
 59 66  1  1
 60 67  1  1
 46 68  1  0
 58 68  1  0
 50 69  1  0
 55 69  1  0
 56 70  1  0
 61 70  1  1
M  CHG  3  29  -1  64  -1  71   2
M  END
> <Source_Id>
D02195

> <Synonyms>
Mupirocin calcium hydrate (JP15)
 Mupirocin calcium (USAN)
 Mupirocin calcium dihydrate
 Bactroban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mupirocin calcium hydrate (JP15)

> <Canonical_Smiles>
O.O.[Ca+2].C[C@@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H]2CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)[O-])\C)[C@@H](O)[C@H]2O.C[C@@H](O)[C@@H](C)[C@H]3O[C@@H]3C[C@@H]4CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)[O-])\C)[C@@H]
(O)[C@H]4O

> <MMDid>
32072

> <Molecular_Formula>
C52H90CaO20

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1074.5651412

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  1 17  1  0
  2 17  1  0
 12 17  1  0
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  3 24  1  0
  8 24  1  0
  4 25  1  0
  9 25  1  0
 15 26  1  1
 17 26  1  0
M  CHG  2  20  -1  27   1
M  END
> <Source_Id>
D02196

> <Synonyms>
Meticillin sodium (JAN)
 Methicillin sodium (USAN)
 Methicillin sodium monohydrate
 Staphcillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meticillin sodium (JAN)

> <Canonical_Smiles>
O.[Na+].COc1cccc(OC)c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
32073

> <Molecular_Formula>
C17H21N2NaO7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.096719

$$$$

  SciTegic01210910592D

 65 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
 11 15  2  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
  3 27  1  0
 28 22  1  1
 23 28  1  0
 24 28  1  0
 12 29  2  0
 14 30  1  0
 29 30  1  0
 20 31  2  0
 20 32  1  0
 13 33  2  0
 29 33  1  0
 21 34  2  0
 31 34  1  0
 21 35  1  0
 32 35  2  0
 30 36  2  0
  7 42  1  0
 22 42  1  0
 25 42  1  0
 43  8  1  1
 15 43  1  0
 37 43  1  0
 39 43  1  0
 44 16  1  1
 31 44  1  0
 37 44  1  0
 38 44  1  0
 23 45  1  0
 45 32  1  1
 36 45  1  0
 40 45  1  0
 38 46  1  0
 39 46  1  0
 41 46  1  0
 33 47  1  0
 36 47  1  0
 18 48  1  0
 24 48  1  0
 25 48  1  0
 17 49  1  0
 19 49  1  0
 37 49  1  1
 26 50  1  0
 34 50  1  0
 38 50  1  1
 26 51  2  0
 27 52  2  0
 40 53  2  0
 41 54  2  0
 42 55  1  1
 46 56  1  1
  4 57  1  0
 35 57  1  0
  5 58  1  0
 40 58  1  0
  6 59  1  0
 41 59  1  0
 27 60  1  0
 39 60  1  1
 61 65  1  0
 62 65  1  0
 63 65  2  0
 64 65  2  0
M  END
> <Source_Id>
D02197

> <Synonyms>
Vincristine sulfate (JP15/USP)
 VCR
 Oncovin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vincristine sulfate (JP15/USP)

> <Canonical_Smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@](O)([C@@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC)C1.OS(=O)(=O)O

> <MMDid>
32074

> <Molecular_Formula>
C46H58N4O14S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.367027

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  5  1  0
  4  6  2  0
  3  9  2  0
  4  9  1  0
  7 10  1  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 17 20  1  0
 18 20  1  0
 14 21  2  0
 20 21  1  1
 19 22  2  0
 22 23  1  0
 23 24  2  0
  1 25  1  0
 19 25  1  0
 24 25  1  0
 13 26  1  0
 17 26  1  0
 18 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  2  0
  2 34  1  0
 20 34  1  0
  7 35  1  0
 18 35  1  1
  8 36  1  0
 19 36  1  0
M  CHG  4  27  -1  28  -1  37   1  38   1
M  END
> <Source_Id>
D02198

> <Synonyms>
Latamoxef sodium (JP15)
 Moxalactam disodium (USAN)
 LMOX
 Moxam (TN)
 Shiomarin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Latamoxef sodium (JP15)

> <Canonical_Smiles>
[Na+].[Na+].CO[C@]1(N=C([O-])C(C(=O)O)c2ccc([O-])cc2)[C@@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
32075

> <Molecular_Formula>
C20H18N6Na2O9S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.06514

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  1
 15 22  1  0
  1 23  1  0
  2 23  1  0
 17 23  1  0
 16 24  1  1
 18 24  2  0
 17 25  1  0
 19 25  1  0
 20 25  1  0
 18 26  1  0
 19 27  2  0
 21 28  2  0
 21 29  1  0
 22 30  2  0
 14 31  1  0
 22 31  1  0
 20 32  1  1
 23 32  1  0
M  CHG  2  26  -1  33   1
M  END
> <Source_Id>
D02199

> <Synonyms>
Carfecillin sodium (JAN)
 Carbenicillin phenyl sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carfecillin sodium (JAN)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32076

> <Molecular_Formula>
C23H21N2NaO6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.101804

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  8  4  1  1
  6  8  1  0
  4  9  1  0
  5  9  2  0
 10  3  1  1
  8 10  1  0
 10 11  1  0
  5 12  1  0
  7 12  2  0
  2 13  1  0
  7 13  1  0
  9 13  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D02200

> <Synonyms>
Pilocarpine hydrochloride (JP15/USP)
 Isopto carpine (TN)
 Pilopine HS (TN)
 Sanpilo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pilocarpine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CC[C@@H]1[C@H](Cc2cncn2C)COC1=O

> <MMDid>
32077

> <Molecular_Formula>
C11H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.09785571

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
 12 15  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 13 21  1  0
 17 22  1  1
 14 23  1  0
  1 24  1  0
  2 24  1  0
 17 24  1  0
 15 25  1  1
 16 26  1  1
 18 26  2  0
 17 27  1  0
 19 27  1  0
 20 27  1  0
 18 28  1  0
 19 29  2  0
 21 30  2  0
 22 31  2  0
 21 32  1  0
 23 32  1  0
 22 33  1  0
 23 33  1  0
 20 34  1  1
 24 34  1  0
M  END
> <Source_Id>
D02201

> <Synonyms>
Talampicillin hydrochloride (JP15/USAN)
 Aseocillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talampicillin hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)OC4OC(=O)c5ccccc45

> <MMDid>
32078

> <Molecular_Formula>
C24H24ClN3O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.10743571

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 19 15  1  1
 14 20  1  0
 20 16  1  1
 15 21  1  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
  1 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  1
 22 25  2  0
M  END
> <Source_Id>
D02202

> <Synonyms>
Lobeline hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lobeline hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c3ccccc3

> <MMDid>
32079

> <Molecular_Formula>
C22H28ClNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.18085671

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 10  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  1 18  1  0
  2 18  1  0
 13 18  1  0
  3 19  1  0
  4 19  1  0
 11 20  1  0
 19 20  1  0
 13 21  1  0
 15 21  1  0
 16 21  1  0
 12 22  1  1
 14 22  1  0
 19 22  1  0
 14 23  2  0
 15 24  2  0
 17 25  2  0
 17 26  1  0
 16 27  1  1
 18 27  1  0
M  CHG  2  26  -1  28   1
M  END
> <Source_Id>
D02203

> <Synonyms>
Hetacillin potassium (JAN/USAN)
 Hetacin-K (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hetacillin potassium (JAN/USAN)

> <Canonical_Smiles>
[K+].CC1(C)S[C@H]2[C@@H](N3C(=O)[C@@H](NC3(C)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
32080

> <Molecular_Formula>
C19H22KN3O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.0968099

$$$$

  SciTegic01210910592D

 16 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
  4 14  1  0
  5 14  1  0
  6 14  1  0
 12 14  1  0
M  CHG  4  13   1  14   1  15  -1  16  -1
M  END
> <Source_Id>
D02204

> <Synonyms>
Hexamethonium bromide (JAN/INN)
 Hexamethonium bromide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexamethonium bromide (JAN/INN)

> <Canonical_Smiles>
[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C

> <MMDid>
32081

> <Molecular_Formula>
C12H30Br2N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.0775732

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  6  2  0
  4  7  2  0
  8  9  1  0
  4 11  1  0
 10 11  1  0
 12  5  1  1
 13 10  1  1
 12 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  2  0
 15 17  2  0
 16 17  1  0
 14 18  1  0
 19  8  1  1
 12 19  1  0
 16 19  1  0
 18 19  1  0
  2 20  1  0
  9 20  1  0
 13 20  1  0
 14 21  1  1
  3 22  1  0
 15 22  1  0
 17 23  1  0
 18 23  1  1
M  END
> <Source_Id>
D02205

> <Synonyms>
Ethylmorphine hydrochloride (JP15)
 Ethylmorphine hydrochloride dihydrate
 Ethylmorphine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethylmorphine hydrochloride (JP15)

> <Canonical_Smiles>
O.Cl.Cl.CCOc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
32082

> <Molecular_Formula>
C19H27Cl2NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.13171442

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  4 10  1  0
  6 10  1  0
  5 11  1  0
  6 11  1  0
M  END
> <Source_Id>
D02206

> <Synonyms>
Buformin hydrochloride (JAN)
 Dibetos-B (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buformin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCCCNC(=N)NC(=N)N

> <MMDid>
32083

> <Molecular_Formula>
C6H16ClN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.10942271

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 12 14  1  0
 13 15  1  0
  6 22  2  0
  7 22  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
 18 23  2  0
 12 24  1  0
 19 24  2  0
 13 25  1  0
 20 25  2  0
  9 26  2  0
 10 26  1  0
 21 27  2  0
 24 27  1  0
 28 16  1  1
 27 28  1  0
 29 17  1  1
 11 30  1  0
 18 31  1  0
 30 31  2  0
 19 32  1  0
 21 33  1  0
 32 33  2  0
 20 34  1  0
 25 35  1  0
 29 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
  1 38  1  0
 14 38  1  0
 28 38  1  0
  2 39  1  0
  3 39  1  0
 15 39  1  0
 29 39  1  0
 30 40  1  0
 36 41  1  0
  4 42  1  0
 32 42  1  0
  5 43  1  0
 34 43  1  0
 26 44  1  0
 37 44  1  0
 31 45  1  0
 33 45  1  0
M  CHG  2  39   1  41  -1
M  END
> <Source_Id>
D02207

> <Synonyms>
Tubocurarine chloride (JP15/USP)
 Tubocurarine chloride hydrate
 Tubocurarine chloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tubocurarine chloride (JP15/USP)

> <Canonical_Smiles>
O.O.O.O.O.Cl.Cl.COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1[O-])c23)cc7)N(C)CCc6cc5OC)c4

> <MMDid>
32084

> <Molecular_Formula>
C37H52Cl2N2O11

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.29481842

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8  9  2  0
  6 10  1  0
  7 13  1  0
 12 13  1  0
  8 14  1  0
 11 14  2  0
 11 15  1  0
  9 16  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 17 18  2  0
  4 19  1  0
 10 19  1  0
 13 19  1  0
 17 20  1  0
  3 23  1  0
 16 23  1  0
  5 24  1  0
 14 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
D02208

> <Synonyms>
Sultopride hydrochloride (JAN)
 Sultopride monohydrochloride
 Barnetil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sultopride hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CCN1CCCC1CN=C(O)c2cc(ccc2OC)S(=O)(=O)CC

> <MMDid>
32085

> <Molecular_Formula>
C17H27ClN2O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.13800671

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  1  5  1  0
  6  2  1  1
  7  3  1  1
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 12  1  0
 11 13  1  0
  5 14  1  0
  9 15  1  0
 14 15  1  0
  8 16  1  0
 13 17  1  0
  2 18  1  0
  4 19  1  1
  5 20  1  1
  8 21  1  1
  3 22  1  0
  9 23  1  1
 10 24  1  1
 11 25  1  1
 12 26  1  1
 13 27  1  1
  6 28  1  0
 16 28  1  0
  7 29  1  0
 17 29  1  0
 14 30  1  1
 16 30  1  1
 15 31  1  1
 17 31  1  1
 32 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
D02209

> <Synonyms>
Ribostamycin sulfate (JP15)
 RSM
 Vistamycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ribostamycin sulfate (JP15)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O)[C@@H]2O[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@@H](N)[C@H](O)[C@H]1O.OS(=O)(=O)O

> <MMDid>
32086

> <Molecular_Formula>
C17H36N4O14S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.194877

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  2  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 13 19  1  0
  7 20  1  0
  8 20  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  9 25  1  0
 10 26  1  0
 19 27  2  0
 19 34  1  0
 20 34  1  0
 11 35  1  0
 28 35  1  0
 29 35  2  0
 30 35  2  0
 12 36  1  0
 31 36  1  0
 32 36  2  0
 33 36  2  0
M  CHG  4  25  -1  26  -1  37   1  38   1
M  END
> <Source_Id>
D02210

> <Synonyms>
Sulfobromophthalein sodium (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfobromophthalein sodium (JP15)

> <Canonical_Smiles>
[Na+].[Na+].OS(=O)(=O)c1cc(ccc1[O-])C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc([O-])c(c4)S(=O)(=O)O

> <MMDid>
32087

> <Molecular_Formula>
C20H8Br4Na2O10S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
833.6087824

$$$$

  SciTegic01210910592D

 48 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 19  2  0
  9 19  1  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 15 21  1  0
 18 21  1  0
 10 22  1  0
 23 15  1  1
 22 23  1  0
 11 24  2  0
 25 16  1  1
 23 25  1  0
 26 14  1  1
 27 12  1  1
 20 28  1  0
 22 28  2  0
 24 28  1  0
 21 29  1  1
 26 30  1  0
 32  1  1  1
 31 32  1  0
 27 33  1  0
 17 34  1  0
 24 34  1  0
 29 35  2  0
 32 35  1  0
  2 36  1  0
 18 36  1  0
 25 36  1  0
 13 37  1  0
 27 37  1  0
 30 37  1  0
 26 38  1  0
 31 38  1  0
 33 38  1  0
 29 39  1  0
 30 40  2  0
 31 41  2  0
 33 42  1  1
 32 43  1  0
 33 43  1  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
D02211

> <Synonyms>
Dihydroergotamine mesilate (JP15)
 Dihydroergotamine mesylate (USP)
 Migranal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergotamine mesilate (JP15)

> <Canonical_Smiles>
CN1C[C@H](C[C@@H]2[C@@H]1Cc3c[nH]c4cccc2c34)C(=N[C@]5(C)O[C@@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O)O.CS(=O)(=O)O

> <MMDid>
32088

> <Molecular_Formula>
C34H41N5O8S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.267586

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  7 15  2  0
  8 15  1  0
 16  9  1  1
 11 16  1  0
 17 10  1  1
 12 17  1  0
 11 18  1  0
 12 18  1  0
 13 19  1  0
 15 19  1  0
 19 20  1  0
  3 21  1  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
 13 22  1  0
 20 23  2  0
 18 24  1  1
 20 24  1  0
M  CHG  2  21   1  25  -1
M  END
> <Source_Id>
D02212

> <Synonyms>
Ipratropium bromide hydrate (JP15)
 Ipratropium bromide (USAN)
 Atrovent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipratropium bromide hydrate (JP15)

> <Canonical_Smiles>
O.[Br-].CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
32089

> <Molecular_Formula>
C20H32BrNO4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.1514716

$$$$

  SciTegic01210910592D

 23 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  6 17  1  0
 14 17  2  0
  4 18  1  0
  5 18  1  0
  7 18  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
M  END
> <Source_Id>
D02213

> <Synonyms>
Metoclopramide hydrochloride (JAN)
 Metoclopramide dihydrochloride monohydrate
 Primperan (TN)
 Reglan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoclopramide hydrochloride (JAN)

> <Canonical_Smiles>
O.Cl.Cl.CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC

> <MMDid>
32090

> <Molecular_Formula>
C14H26Cl3N3O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.10397513

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
 10  1  1  1
  4 11  1  0
  7 12  1  0
  6 13  1  0
  5 14  2  0
  8 15  1  0
  9 16  1  0
  6 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 15 19  1  0
 20 21  2  0
 10 22  1  0
 13 22  1  0
 11 23  1  0
 20 23  1  0
 12 24  2  0
 20 24  1  0
 18 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
  7 27  1  0
  8 27  1  0
 16 27  1  0
 13 28  1  1
  9 29  1  0
 16 30  2  0
 22 31  1  1
 23 32  2  0
 24 33  1  0
 25 34  2  0
 26 35  1  0
 27 36  1  1
  2 37  1  0
 14 37  1  0
 10 38  1  0
 17 38  1  0
 15 39  1  1
 17 39  1  1
M  END
> <Source_Id>
D02214

> <Synonyms>
Epirubicin hydrochloride (JP15/USAN)
 EPI
 Ellence (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epirubicin hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
32091

> <Molecular_Formula>
C27H30ClNO11

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.15074171

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  4  8  1  0
  5  9  2  0
  6 11  1  0
  7 12  2  0
 10 13  2  0
  2 14  1  0
  3 15  1  0
 16 17  1  0
  6 19  2  0
  7 19  1  0
  4 20  2  0
  5 20  1  0
  8 21  2  0
  9 21  1  0
 10 22  1  0
 18 22  2  0
 11 23  2  0
 12 23  1  0
 13 24  1  0
 18 25  1  0
 24 25  2  0
 24 26  1  0
 19 27  1  0
 26 27  1  0
 20 28  1  0
 26 28  2  0
 14 29  1  0
 15 29  1  0
 16 29  1  0
 21 30  1  0
 22 31  1  0
 27 32  2  0
 17 33  1  0
 23 33  1  0
 25 34  1  0
 28 34  1  0
M  END
> <Source_Id>
D02217

> <Synonyms>
Raloxifene hydrochloride (JAN/USAN)
 LY 156758
 Evista (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Raloxifene hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <MMDid>
32092

> <Molecular_Formula>
C28H28ClNO4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.14275771

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  7  8  2  0
  5 13  1  0
  9 13  1  0
 10 13  2  0
  7 14  1  0
 11 14  2  0
 12 15  2  0
 14 15  1  0
  9 16  1  0
 15 16  1  0
  6 17  1  0
 10 18  1  0
 17 18  2  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  1 22  1  0
 17 22  1  0
  2 23  1  0
 18 23  1  0
  3 24  1  0
 19 24  1  0
  4 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D02218

> <Synonyms>
Papaverine hydrochloride (JP15/USP)
 Pavabid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Papaverine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

> <MMDid>
32093

> <Molecular_Formula>
C20H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.12373671

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  2  0
  5  8  1  0
  5  9  2  0
  6 11  1  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
  8 15  3  0
  9 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 17 19  1  0
 14 20  2  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
  3 21  1  0
 15 21  1  0
  4 22  1  0
 16 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D02219

> <Synonyms>
Terbinafine hydrochloride (JAN)
 Lamisil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terbinafine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12

> <MMDid>
32094

> <Molecular_Formula>
C21H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.17537671

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  7 14  1  0
 10 16  2  0
 15 17  2  0
 16 17  1  0
 11 18  2  0
 16 18  1  0
 15 19  1  0
 17 20  1  0
 12 21  1  0
 20 21  2  0
 18 22  1  0
 19 22  2  0
  5 23  1  0
  6 23  1  0
 13 23  1  0
 20 24  1  0
 14 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D02220

> <Synonyms>
Dibucaine hydrochloride (JP15/USP)
 Nupercaine hydrochloride (TN)
 Percamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibucaine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CCCCOc1cc(C(=NCCN(CC)CC)O)c2ccccc2n1

> <MMDid>
32095

> <Molecular_Formula>
C20H30ClN3O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.20265471

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
 11 12  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  1 21  1  0
  2 21  1  0
 14 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  1  1
 19 23  2  0
  9 24  1  0
 19 24  1  0
 20 24  1  0
 10 25  1  0
 20 25  1  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 17 35  1  1
 21 35  1  0
  3 36  1  0
 25 36  1  0
 33 36  2  0
 34 36  2  0
M  CHG  2  27  -1  37   1
M  END
> <Source_Id>
D02221

> <Synonyms>
Mezlocillin sodium (JAN)
 Mezlocillin sodium monohydrate
 Mezlin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mezlocillin sodium (JAN)

> <Canonical_Smiles>
O.[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@H](N=C(O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32096

> <Molecular_Formula>
C21H26N5NaO9S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.106967

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  1  1  1
  8  2  1  1
  5  9  1  0
  6  9  1  0
  5 10  1  0
  8 11  1  0
  7 12  1  0
 11 12  1  0
  7 14  1  0
 13 14  2  0
 10 15  1  1
 11 16  1  1
 13 17  1  0
  6 18  1  0
 10 18  1  0
  3 19  1  0
  4 19  1  0
 15 19  1  0
 12 20  1  1
 13 20  1  0
 16 20  1  0
  8 21  1  0
 15 22  2  0
 16 23  2  0
 17 24  2  0
 17 25  1  0
  9 26  1  1
 14 26  1  0
M  END
> <Source_Id>
D02222

> <Synonyms>
Meropenem trihydrate (JP15)
 Meropenem (USP)
 MEPM
 Merrem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meropenem trihydrate (JP15)

> <Canonical_Smiles>
O.O.O.C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@H](C3)C(=O)N(C)C

> <MMDid>
32097

> <Molecular_Formula>
C17H31N3O8S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.183188

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  5  3  1  1
  6  7  1  1
  1  8  1  0
  2  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  4 10  2  0
  7 11  2  0
  7 12  1  0
  5 15  1  0
  8 15  1  0
 13 15  2  0
 14 15  2  0
M  CHG  2  12  -1  16   1
M  END
> <Source_Id>
D02223

> <Synonyms>
Sulbactam sodium (JP15/USP)
 SBT

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulbactam sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CC1(C)[C@H](N2[C@H](CC2=O)S1(=O)=O)C(=O)[O-]

> <MMDid>
32098

> <Molecular_Formula>
C8H10NNaO5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.01774

$$$$

  SciTegic01210910592D

 35 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  5 14  1  0
  7 15  2  0
  8 15  1  1
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  1 20  1  0
 18 20  1  0
  2 21  1  0
  5 21  1  0
 19 21  2  0
  9 22  1  0
 10 22  1  0
 11 22  1  0
  7 23  1  0
 10 24  2  0
 12 25  2  0
 12 26  1  0
  3 27  1  0
 11 27  1  1
  4 28  1  0
 13 28  1  0
 13 29  1  0
 20 29  1  0
M  CHG  4  18  -1  21   1  23  -1  30   1
M  END
> <Source_Id>
D02226

> <Synonyms>
Cefazolin sodium hydrate (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefazolin sodium hydrate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.[Na+].CN1[N-]N=C(SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])C[N+]4=NN=NC4)C3=O)C(=O)O)S1

> <MMDid>
32099

> <Molecular_Formula>
C13H24N9NaO9S3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
9

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.075684

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
 14  3  1  1
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  2  0
 12 17  1  0
 15 17  2  0
 18 11  1  1
 14 18  1  0
 19  4  1  1
  8 19  1  0
 14 19  1  0
 17 19  1  0
  9 20  1  0
 10 20  1  0
 18 20  1  0
 16 21  1  0
M  END
> <Source_Id>
D02227

> <Synonyms>
Pentazocine hydrochloride (JAN/USP)
 Sosegon (TN)
 Talacen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentazocine hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C

> <MMDid>
32100

> <Molecular_Formula>
C19H28ClNO

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.18594171

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  5  1  0
  4  5  1  0
  5  7  2  0
  6  8  1  0
  6 10  1  0
  7 11  1  0
  6 12  2  0
  9 13  1  0
 14 17  1  0
 15 17  1  0
  8 18  2  0
  9 19  2  0
 17 19  1  1
 16 20  2  0
 20 21  1  0
 21 22  2  0
  1 23  1  0
 16 23  1  0
 22 23  1  0
  7 24  1  0
 14 24  1  0
 15 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  2  0
 10 28  1  0
 11 29  2  0
 11 30  1  0
 14 31  2  0
  2 32  1  0
 17 32  1  0
  3 33  1  0
 15 33  1  1
  4 34  1  0
 16 34  1  0
 12 35  1  0
 13 35  1  0
 12 36  1  0
 13 36  1  0
M  CHG  4  25  -1  26  -1  37   1  38   1
M  END
> <Source_Id>
D02228

> <Synonyms>
Cefotetan sodium (JAN)
 Cefotetan disodium (USP)
 CTT
 Cefotan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotetan sodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].CO[C@]1(N=C([O-])C2SC(=C(C(=O)O)C(=N)[O-])S2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
32101

> <Molecular_Formula>
C17H15N7Na2O8S4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.966037

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  8  9  2  0
 10 12  1  0
 11 13  1  0
  8 15  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
  9 18  1  0
 16 18  2  0
 17 19  1  0
 19 20  2  0
 16 21  1  0
 20 22  1  0
 19 23  1  0
 21 23  2  0
 21 24  1  0
 22 24  1  0
 17 25  2  0
  3 26  1  0
 10 26  1  0
 11 26  1  0
  4 27  1  0
 20 27  1  0
 25 27  1  0
 12 28  1  0
 13 28  1  0
 22 29  2  0
  6 32  1  0
 18 32  1  0
 15 33  1  0
 28 33  1  0
 30 33  2  0
 31 33  2  0
 34 36  1  0
 35 37  1  0
 34 39  1  0
 35 39  1  0
 38 39  1  0
 36 40  2  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
 38 44  2  0
 38 45  1  0
 39 46  1  0
M  END
> <Source_Id>
D02229

> <Synonyms>
Sildenafil citrate (JAN/USAN)
 Revatio (TN)
 Viagra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sildenafil citrate (JAN/USAN)

> <Canonical_Smiles>
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
32102

> <Molecular_Formula>
C28H38N6O11S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.23193

$$$$

  SciTegic01210910592D

 84 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 19  1  0
 12 20  2  0
 13 21  1  0
 14 22  2  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  1 35  1  0
  2 35  1  0
 31 35  1  0
  3 36  1  0
  4 36  1  0
 32 36  1  0
  5 37  1  0
  6 37  1  0
  7 38  1  0
  8 38  1  0
 19 39  2  0
 20 39  1  0
 33 39  1  0
 21 40  2  0
 22 40  1  0
 34 40  1  0
 41 23  1  1
 42 24  1  1
 43 31  1  1
 44 32  1  1
 45 33  1  1
 46 34  1  1
 47 25  1  1
 48 26  1  1
 49 37  1  1
 50 38  1  1
 41 51  1  0
 42 52  1  0
 43 53  1  0
 44 54  1  0
 47 55  1  0
 48 56  1  0
 49 57  1  0
 50 58  1  0
 45 59  1  0
 46 60  1  0
 27 61  1  0
 28 62  1  0
 41 63  1  0
 57 63  2  0
 42 64  1  0
 58 64  2  0
 43 65  1  0
 51 65  2  0
 44 66  1  0
 52 66  2  0
 45 67  1  0
 53 67  2  0
 46 68  1  0
 54 68  2  0
 49 69  1  0
 56 69  2  0
 50 70  1  0
 55 70  2  0
 29 71  1  0
 47 71  1  0
 59 71  1  0
 30 72  1  0
 48 72  1  0
 60 72  1  0
 51 73  1  0
 52 74  1  0
 53 75  1  0
 54 76  1  0
 55 77  1  0
 56 78  1  0
 57 79  1  0
 58 80  1  0
 59 81  2  0
 60 82  2  0
M  END
> <Source_Id>
D02230

> <Synonyms>
Gramicidin S hydrochloride (JAN)
 Gramicidin S dihydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gramicidin S hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.CC(C)C[C@H]1N=C(O)[C@@H](CCCN)N=C(O)[C@H](N=C(O)[C@H]2CCCN2C(=O)[C@H](Cc3ccccc3)N=C(O)[C@@H](CC(C)C)N=C(O)[C@@H](CCCN)N=C(O)[C@H](N=C(O)[C@H]4CCCN4C(=O)[C@H](Cc5ccccc5)N=C1O)C(C)C)C(C)C

> <MMDid>
32103

> <Molecular_Formula>
C60H94Cl2N12O10

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
12

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1212.65929342

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  8  1  0
  6  9  2  0
  7 10  2  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 10 20  1  0
 13 21  1  1
 15 21  2  0
 12 22  2  0
 14 23  1  0
 16 23  1  0
 17 23  1  0
 15 24  1  0
 16 25  2  0
 18 26  2  0
 18 27  1  0
  8 28  1  0
 22 28  1  0
 17 29  1  1
 19 29  1  0
M  CHG  2  24  -1  30   1
M  END
> <Source_Id>
D02231

> <Synonyms>
Cloxacillin sodium hydrate (JP15)
 Cloxacillin sodium (USP)
 Cloxapen (TN)
 Tegopen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloxacillin sodium hydrate (JP15)

> <Canonical_Smiles>
O.[Na+].Cc1onc(c2ccccc2Cl)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)[O-]

> <MMDid>
32104

> <Molecular_Formula>
C19H19ClN3NaO6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.05808071

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
 10 12  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 11 20  2  0
 19 21  2  0
 10 22  1  0
 19 22  1  0
 13 23  1  1
 15 23  2  0
 12 24  2  0
  3 25  1  0
  6 25  1  0
  4 26  1  0
 11 26  1  0
 25 26  1  0
 14 27  1  0
 16 27  1  0
 17 27  1  0
  5 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  1 33  1  0
 24 33  1  0
  7 34  1  0
 17 34  1  1
  8 35  1  0
 19 35  1  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  END
> <Source_Id>
D02232

> <Synonyms>
Cefoselis sulfate (JAN)
 Winsef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefoselis sulfate (JAN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=N)N3CCO)O)\C4=CSC(=N)N4.OS(=O)(=O)O

> <MMDid>
32105

> <Molecular_Formula>
C19H24N8O10S3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.077755

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  9 13  2  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 19 20  2  0
  4 21  2  0
 12 22  1  1
 15 22  2  0
 14 23  2  0
 19 23  1  0
 11 24  2  0
 14 25  1  0
  5 26  1  0
  7 26  1  0
 10 26  2  0
  6 27  1  0
 10 27  1  0
 21 27  1  0
 13 28  1  0
 16 28  1  0
 17 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  1 33  1  0
 24 33  1  0
  8 34  1  0
 17 34  1  1
 19 35  1  0
 25 35  1  0
M  CHG  2  26   1  32  -1
M  END
> <Source_Id>
D02233

> <Synonyms>
Cefozopran hydrochloride (JP15)
 CZOP
 Firstcin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefozopran hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)O)\C5=NC(=N)SN5

> <MMDid>
32106

> <Molecular_Formula>
C19H18ClN9O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.05608571

$$$$

  SciTegic01210910592D

 49 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
 12 14  1  0
 13 15  1  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
  8 19  2  0
 16 19  1  0
  9 20  2  0
 17 20  1  0
 18 21  2  0
 19 21  1  0
 20 21  1  0
  1 22  1  0
 14 22  1  0
 15 22  1  0
 24 26  2  0
 25 27  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 32 33  2  0
 34 36  1  0
 35 37  1  0
 28 38  2  0
 32 38  1  0
 29 39  2  0
 33 39  1  0
 34 40  1  0
 35 40  1  0
 30 41  2  0
 38 41  1  0
 31 42  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 43  1  0
 23 44  1  0
 36 44  1  0
 37 44  1  0
M  END
> <Source_Id>
D02234

> <Synonyms>
Cyproheptadine hydrochloride (JP15/USP)
 Periactin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyproheptadine hydrochloride (JP15/USP)

> <Canonical_Smiles>
O.O.O.Cl.Cl.CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1.CN5CCC(=C6c7ccccc7C=Cc8ccccc68)CC5

> <MMDid>
32107

> <Molecular_Formula>
C42H50Cl2N2O3

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.31984842

$$$$

  SciTegic01210910592D

 81 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 17  1  0
  5 18  1  0
 16 19  1  0
  6 25  2  0
  7 25  1  0
 20 25  1  0
 10 26  2  0
 11 26  1  0
 21 26  1  0
 12 27  2  0
 13 27  1  0
  8 28  1  0
 14 29  1  0
 21 30  1  0
 20 31  1  0
 22 32  1  0
 24 33  1  0
  9 34  1  0
 15 35  1  0
 22 36  1  0
 23 37  1  0
 16 38  1  0
 28 39  1  0
 29 40  1  0
 30 41  1  0
 31 42  1  0
 32 43  1  0
 34 44  1  0
 33 45  1  0
 35 47  2  0
 36 48  2  0
 37 49  2  0
 46 50  2  0
 46 51  1  0
 17 52  1  0
 46 52  1  0
 23 53  1  0
 39 53  2  0
 30 54  1  0
 38 54  2  0
 29 55  1  0
 42 55  2  0
 28 56  1  0
 44 56  2  0
 31 57  1  0
 41 57  2  0
 32 58  1  0
 40 58  2  0
 33 59  1  0
 43 59  2  0
 18 60  1  0
 34 60  1  0
 45 60  1  0
 27 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 44 71  1  0
 45 72  2  0
 19 73  1  0
 24 74  1  0
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
M  END
> <Source_Id>
D02235

> <Synonyms>
Desmopressin acetate hydrate (JAN)
 Desmopressin acetate (USAN)
 Desmopressin acetate trihydrate
 DDAVP (TN)
 Stimate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desmopressin acetate hydrate (JAN)

> <Canonical_Smiles>
O.O.O.CC(=O)O.NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C2CSSCCC(=NC(Cc3ccc(O)cc3)C(=NC(Cc4ccccc4)C(=NC(CCC(=N)O)C(=NC(CC(=N)O)C(=N2)O)O)O)O)O)C(=NCC(=N)O)O

> <MMDid>
32108

> <Molecular_Formula>
C48H74N14O17S2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
14

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1182.479783

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  7  8  2  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  7 17  1  0
 16 17  2  0
  5 18  2  0
  4 19  2  0
 18 19  1  0
 16 20  1  0
 18 20  1  0
  6 21  2  0
 19 21  1  0
  8 22  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9 27  1  0
 10 27  1  0
 11 27  1  0
 12 28  1  0
 13 28  1  0
 14 28  1  0
 15 29  1  0
 21 30  1  0
 22 30  1  0
M  END
> <Source_Id>
D02236

> <Synonyms>
Flupentixol dihydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flupentixol dihydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
32109

> <Molecular_Formula>
C23H27Cl2F3N2OS

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.11732402

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 10 13  1  0
  7 14  1  0
  8 14  1  0
  9 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 24 27  1  0
 21 28  1  0
 22 28  1  0
 23 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D02237

> <Synonyms>
Guanethidine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanethidine sulfate (USAN)

> <Canonical_Smiles>
NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN2CCCCCCC2.OS(=O)(=O)O

> <MMDid>
32110

> <Molecular_Formula>
C20H46N8O4S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.336273

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  2 10  1  0
  9 11  1  0
  6 14  1  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
 16  5  1  1
 13 17  1  0
 14 17  2  0
 18 12  1  1
 16 18  1  0
 19  8  1  1
  9 19  1  0
 16 19  1  0
 17 19  1  0
 10 20  1  0
 11 20  1  0
 18 20  1  0
 15 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 22 26  1  1
 23 27  1  1
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
M  END
> <Source_Id>
D02238

> <Synonyms>
Levallorphan tartrate (JP15)
 Lorfan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levallorphan tartrate (JP15)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.Oc1ccc2C[C@H]3[C@H]4CCCC[C@]4(CCN3CC=C)c2c1

> <MMDid>
32111

> <Molecular_Formula>
C23H31NO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.210054

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 12  1  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
 14  5  1  1
 12 14  1  0
 15  6  1  1
 13 15  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 10 17  1  0
 15 17  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D02239

> <Synonyms>
Sparteine sulfate (JAN/USAN)
 Sparteine sulfate pentahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sparteine sulfate (JAN/USAN)

> <Canonical_Smiles>
O.O.O.O.O.OS(=O)(=O)O.C1CCN2CC3CC(CN4CCCC[C@@H]34)[C@H]2C1

> <MMDid>
32112

> <Molecular_Formula>
C15H38N2O9S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.229804

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
M  END
> <Source_Id>
D02240

> <Synonyms>
Amidotrizoic acid (JP15)
 Diatrizoic acid (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amidotrizoic acid (JP15)

> <Canonical_Smiles>
CC(=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O

> <MMDid>
32113

> <Molecular_Formula>
C11H9I3N2O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.769637

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  6  1  0
  5  6  2  0
  7  6  1  1
  7 10  1  0
  8 11  1  0
  8 12  1  0
  7 13  1  0
  9 14  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
  8 16  1  1
 10 16  2  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 12 25  1  1
 15 25  1  0
M  CHG  4  18  -1  21  -1  26   1  27   1
M  END
> <Source_Id>
D02241

> <Synonyms>
Ticarcillin sodium (JAN)
 Ticarcillin disodium (USP)
 Ticar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticarcillin sodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32114

> <Molecular_Formula>
C15H14N2Na2O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.00887

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  9  1  1  1
  8  9  1  0
  6 10  2  0
  7 10  1  0
  8 10  1  0
  2 11  1  0
  9 11  1  0
M  END
> <Source_Id>
D02242

> <Synonyms>
Methamphetamine hydrochloride (JP15/USP)
 Desoxyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methamphetamine hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.CN[C@H](C)Cc1ccccc1

> <MMDid>
32115

> <Molecular_Formula>
C10H16ClN

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.09712671

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  9 12  1  0
 10 13  1  0
  1 14  1  0
  2 14  1  0
  7 14  1  0
 12 15  2  0
  8 16  1  0
 12 16  1  0
  9 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D02243

> <Synonyms>
Meclofenoxate hydrochloride (JP15)
 Lucidril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meclofenoxate hydrochloride (JP15)

> <Canonical_Smiles>
Cl.CN(C)CCOC(=O)COc1ccc(Cl)cc1

> <MMDid>
32116

> <Molecular_Formula>
C12H17Cl2NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.05854942

$$$$

  SciTegic01210910592D

 52 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
 12 14  1  0
 13 14  1  0
  8 15  2  0
  9 16  2  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 16 18  1  0
  2 19  1  0
  3 19  1  0
 12 19  1  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
 25 27  2  0
 26 28  2  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 22 35  1  0
 33 35  1  0
 34 35  1  0
 29 36  2  0
 30 37  2  0
 31 38  2  0
 36 38  1  0
 32 39  2  0
 37 39  1  0
 23 40  1  0
 24 40  1  0
 33 40  1  0
 34 41  1  0
 36 41  1  0
 37 41  1  0
 38 42  1  0
 39 42  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 43 47  1  1
 44 48  1  1
 45 49  2  0
 45 50  1  0
 46 51  2  0
 46 52  1  0
M  END
> <Source_Id>
D02245

> <Synonyms>
Alimemazine tartrate (JP15)
 Trimeprazine tartrate (USP)
 Alimezine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alimemazine tartrate (JP15)

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.CC(CN(C)C)CN4c5ccccc5Sc6ccccc46.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32117

> <Molecular_Formula>
C40H50N4O6S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.317178

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9 10  2  0
  5 12  1  0
  6 13  1  0
 11 14  1  0
  9 17  1  0
 15 17  1  0
 16 17  1  0
 10 18  1  0
 15 18  1  0
  7 19  2  0
  8 19  1  0
 16 20  1  0
 18 20  1  0
 11 21  1  0
 19 21  1  0
 20 21  1  0
 12 22  1  0
 13 22  1  0
 14 22  1  0
 21 23  1  0
M  END
> <Source_Id>
D02246

> <Synonyms>
Biperiden hydrochloride (JP15/USP)
 Tasmolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biperiden hydrochloride (JP15/USP)

> <Canonical_Smiles>
Cl.OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4

> <MMDid>
32118

> <Molecular_Formula>
C21H30ClNO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.20159171

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9 10  2  0
  5 12  1  0
  6 13  1  0
 11 14  1  0
  9 17  1  0
 15 17  1  0
 16 17  1  0
 10 18  1  0
 15 18  1  0
  7 19  2  0
  8 19  1  0
 16 20  1  0
 18 20  1  0
 11 21  1  0
 19 21  1  0
 20 21  1  0
 12 22  1  0
 13 22  1  0
 14 22  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
M  END
> <Source_Id>
D02247

> <Synonyms>
Biperiden lactate (JAN/USP)
 Tasmolin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biperiden lactate (JAN/USP)

> <Canonical_Smiles>
CC(O)C(=O)O.OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4

> <MMDid>
32119

> <Molecular_Formula>
C24H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.256609

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 14  1  1  1
 12 14  1  0
 13 14  1  0
  9 15  1  0
 11 15  2  0
  7 16  2  0
 11 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 12 20  1  0
 13 21  1  0
 16 21  1  0
 17 21  1  0
  4 22  1  0
 15 22  1  0
 18 23  1  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D02248

> <Synonyms>
Levomepromazine maleate (JP15/USAN)
 Hirnamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levomepromazine maleate (JP15/USAN)

> <Canonical_Smiles>
COc1ccc2Sc3ccccc3N(C[C@@H](C)CN(C)C)c2c1.OC(=O)\C=C/C(=O)O

> <MMDid>
32120

> <Molecular_Formula>
C23H28N2O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.171894

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
 15 16  1  0
 15 18  1  0
 17 18  2  0
  2 19  1  0
  9 19  1  0
 11 19  1  0
 10 20  1  0
 12 20  1  0
 17 20  1  0
 13 21  1  0
 16 21  1  0
 17 21  1  0
  3 22  1  0
 14 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D02249

> <Synonyms>
Emedastine difumarate (JAN/USP)
 Daren (TN)
 Emadine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emedastine difumarate (JAN/USP)

> <Canonical_Smiles>
CCOCCn1c(nc2ccccc12)N3CCCN(C)CC3.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O

> <MMDid>
32121

> <Molecular_Formula>
C25H34N4O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.232581

$$$$

  SciTegic01210910592D

 79 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 28  1  0
  2 29  1  0
 13 30  2  0
 14 30  1  0
 21 30  1  0
 15 31  2  0
 16 31  1  0
 22 31  1  0
 23 32  1  0
 24 32  2  0
 17 33  2  0
 32 33  1  0
 21 34  1  0
 18 35  2  0
 33 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 28 39  1  0
 26 40  1  0
 27 41  1  0
 29 42  1  0
 34 43  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 40 47  1  0
 41 48  1  0
 42 49  1  0
 20 50  1  0
 34 51  1  0
 24 52  1  0
 35 52  1  0
 36 53  1  0
 46 53  2  0
 37 54  1  0
 47 54  2  0
 38 55  1  0
 45 55  2  0
 39 56  1  0
 48 56  2  0
 40 57  1  0
 43 57  2  0
 41 58  1  0
 49 58  2  0
 42 59  1  0
 44 59  2  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 43 63  1  0
 44 64  1  0
 45 65  1  0
 46 66  1  0
 47 67  1  0
 48 68  1  0
 49 69  1  0
 26 70  1  0
 27 71  1  0
 70 71  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
M  END
> <Source_Id>
D02250

> <Synonyms>
Octreotide acetate (JAN)
 Octreotide diacetate
 Sandostatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octreotide acetate (JAN)

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(N)Cc2ccccc2)C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O.CC(=O)O.CC(=O)O

> <MMDid>
32122

> <Molecular_Formula>
C53H74N10O14S2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1138.482742

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
  2 23  1  0
  3 23  1  0
 15 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  1  1
 22 25  2  0
  4 26  1  0
 10 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
 22 27  1  0
 15 28  1  0
 17 28  1  0
 20 28  1  0
 16 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 21 33  2  0
 21 34  1  0
 22 35  1  0
 20 36  1  1
 23 36  1  0
M  END
> <Source_Id>
D02251

> <Synonyms>
Piperacillin hydrate (JAN)
 Piperacillin (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperacillin hydrate (JAN)

> <Canonical_Smiles>
O.CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4ccccc4)O)C(=O)C1=O

> <MMDid>
32123

> <Molecular_Formula>
C23H29N5O8S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.173686

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  5  6  1  0
  2  7  1  0
  3  7  1  0
  5  7  1  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  CHG  2  14  -1  17   1
M  END
> <Source_Id>
D02252

> <Synonyms>
Amobarbital sodium (JP15/USP)
 Amytal sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amobarbital sodium (JP15/USP)

> <Canonical_Smiles>
[Na+].CCC1(CCC(C)C)C(=NC(=O)N=C1[O-])O

> <MMDid>
32124

> <Molecular_Formula>
C11H17N2NaO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.113688

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 19 23  1  0
 22 23  1  0
 21 27  1  0
 23 27  1  0
 24 27  1  0
 25 27  1  0
 24 28  2  0
 26 28  1  0
 25 29  2  0
 26 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  2  0
M  CHG  3  14  -1  15  -1  33   2
M  END
> <Source_Id>
D02253

> <Synonyms>
Pentobarbital calcium (JP15)
 Ravona (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentobarbital calcium (JP15)

> <Canonical_Smiles>
[Ca+2].CCCC(C)C1(CC)C(=NC(=O)N=C1O)O.CCCC(C)C2(CC)C(=NC(=O)N=C2[O-])[O-]

> <MMDid>
32125

> <Molecular_Formula>
C22H34CaN4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.2104272

$$$$

  SciTegic01210910592D

 18 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  CHG  3   6  -1  12  -1  13   2
M  END
> <Source_Id>
D02254

> <Synonyms>
Calcium lactate (JP15)
 Calcium lactate pentahydrate
 Calcium lactate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium lactate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.[Ca+2].CC(O)C(=O)[O-].CC(O)C(=O)[O-]

> <MMDid>
32126

> <Molecular_Formula>
C6H20CaO11

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.0631562

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  7  6  1  1
  8  6  1  1
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  2  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 15 17  1  0
 11 18  2  0
 13 19  1  0
 13 20  1  0
 21  1  1  1
  7 21  1  0
 14 21  1  0
  8 22  1  0
 18 22  1  0
 19 22  1  0
  9 23  1  0
 20 24  2  0
  2 25  1  0
  3 25  1  0
 15 25  1  1
 10 26  1  0
 16 27  2  0
 17 28  1  0
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  END
> <Source_Id>
D02255

> <Synonyms>
Chlortetracycline hydrochloride (JAN/USP)
 CTC
 Aureomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlortetracycline hydrochloride (JAN/USP)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O

> <MMDid>
32127

> <Molecular_Formula>
C22H24Cl2N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.09097342

$$$$

  SciTegic01210910592D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D02256

> <Synonyms>
Calcium chloride hydrate (JP15)
 Calcium chloride (USP)
 Conclyte-Ca (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium chloride hydrate (JP15)

> <Canonical_Smiles>
O.O.[Cl-].[Cl-].[Ca+2]

> <MMDid>
32128

> <Molecular_Formula>
CaCl2H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.92142662

$$$$

  SciTegic01210910592D

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  3   4  -1   8  -1   9   2
M  END
> <Source_Id>
D02257

> <Synonyms>
Calcium acetate (JAN)
 Calcium acetate monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium acetate (JAN)

> <Canonical_Smiles>
O.[Ca+2].CC(=O)[O-].CC(=O)[O-]

> <MMDid>
32129

> <Molecular_Formula>
C4H8CaO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.9997662

$$$$

  SciTegic01210910592D

 86 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  1 21  1  0
  2 21  1  0
  9 22  2  0
 10 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 11 25  2  0
 12 25  1  0
 17 26  1  0
 19 26  1  0
 19 27  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 29 30  1  0
 21 31  1  0
 30 31  2  0
 23 32  1  0
 29 32  2  0
 30 33  1  0
 24 34  1  0
 25 35  1  0
 33 35  2  0
 18 36  1  0
 31 36  1  0
 32 36  1  0
 26 37  1  1
 27 38  1  1
 28 39  2  0
 28 40  1  0
 33 41  1  0
 44 46  2  0
 44 47  1  0
 45 48  2  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 48 52  1  0
 49 53  2  0
 54 56  1  0
 55 57  2  0
 58 59  1  0
 42 62  1  0
 43 62  1  0
 50 63  2  0
 51 63  1  0
 54 64  2  0
 55 64  1  0
 56 65  2  0
 57 65  1  0
 52 66  2  0
 53 66  1  0
 58 67  1  0
 60 67  1  0
 60 68  1  0
 61 68  1  0
 61 69  1  0
 63 70  1  0
 70 71  1  0
 62 72  1  0
 71 72  2  0
 64 73  1  0
 70 73  2  0
 71 74  1  0
 65 75  1  0
 66 76  1  0
 74 76  2  0
 59 77  1  0
 72 77  1  0
 73 77  1  0
 67 78  1  1
 68 79  1  1
 69 80  2  0
 69 81  1  0
 74 82  1  0
M  CHG  3  40  -1  41  -1  83   2
M  END
> <Source_Id>
D02258

> <Synonyms>
Atorvastatin calcium hydrate (JAN)
 Lipitor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atorvastatin calcium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Ca+2].CC(C)c1c(C(=Nc2ccccc2)O)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@H](O)C[C@H](O)CC(=O)O.CC(C)c5c(C(=Nc6ccccc6)[O-])c(c7ccccc7)c(c8ccc(F)cc8)n5CC[C@H](O)C[C@H](O)CC(=O)[O-]

> <MMDid>
32130

> <Molecular_Formula>
C66H74CaF2N4O13

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
4

> <O_Count>
13

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1208.4846386

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 10 14  1  0
 14 11  1  1
  3 15  2  0
  4 15  1  0
  5 16  1  0
  9 16  2  0
  7 17  1  0
 17 13  1  1
 14 17  1  0
  6 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
  8 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  1  0
 12 23  1  0
 18 23  1  0
 12 24  1  0
 19 24  1  0
 25 27  1  0
 26 28  2  0
 29 30  2  0
 31 32  1  0
 25 37  2  0
 26 37  1  0
 34 38  1  0
 38 35  1  1
 27 39  2  0
 28 39  1  0
 29 40  1  0
 33 40  2  0
 31 41  1  0
 41 37  1  1
 38 41  1  0
 30 42  1  0
 33 43  1  0
 42 43  2  0
 39 44  1  0
 32 45  1  0
 34 45  1  0
 35 46  1  0
 40 46  1  0
 36 47  1  0
 42 47  1  0
 36 48  1  0
 43 48  1  0
M  END
> <Source_Id>
D02260

> <Synonyms>
Paroxetine hydrochloride hydrate (JAN)
 Paxil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paroxetine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.Fc1ccc(cc1)[C@H]2CCNC[C@@H]2COc3ccc4OCOc4c3.Fc5ccc(cc5)[C@H]6CCNC[C@@H]6COc7ccc8OCOc8c7

> <MMDid>
32131

> <Molecular_Formula>
C38H44Cl2F2N2O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.24936482

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D02261

> <Synonyms>
Quinine hydrochloride (JP15)
 Quinine hydrochloride dihydrate
 Quinine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinine hydrochloride (JP15)

> <Canonical_Smiles>
O.O.Cl.COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1

> <MMDid>
32132

> <Molecular_Formula>
C20H29ClN2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.18158571

$$$$

  SciTegic01210910592D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 27  2  0
 28 29  2  0
 30 32  2  0
 31 33  1  0
 37 27  1  1
 36 37  1  0
 38 31  1  1
 34 38  1  0
 37 38  1  0
 28 39  1  0
 35 39  2  0
 30 40  1  0
 35 41  1  0
 40 41  2  0
 29 42  1  0
 41 42  1  0
 43 34  1  1
 40 44  1  0
 43 44  1  0
 32 45  1  0
 42 45  2  0
 33 46  1  0
 36 46  1  0
 43 46  1  0
 44 47  1  1
 26 48  1  0
 39 48  1  0
 49 53  1  0
 50 53  1  0
 51 53  2  0
 52 53  2  0
M  END
> <Source_Id>
D02262

> <Synonyms>
Quinine sulfate (JP15/USP)
 Quinine hydrogen sulfate
 Coco-quinine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinine sulfate (JP15/USP)

> <Canonical_Smiles>
O.O.COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1.COc5ccc6nccc([C@H](O)[C@H]7C[C@@H]8CCN7C[C@H]8C=C)c6c5.OS(=O)(=O)O

> <MMDid>
32133

> <Molecular_Formula>
C40H54N4O10S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.356067

$$$$

  SciTegic01210910592D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
  9 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  2  0
 19 17  1  1
 18 19  1  0
 16 20  1  0
 21  8  1  1
  9 22  1  0
 23 24  1  0
 25 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 20  1  1
 28 32  1  1
 29 33  1  1
 27 34  1  0
 30 35  1  0
  1 37  1  0
  2 37  1  0
 21 37  1  0
 22 37  1  0
 38  3  1  1
 12 38  1  0
 14 38  1  0
 19 38  1  0
 39  4  1  1
 13 39  1  0
 17 39  1  0
 36 39  1  0
 40  5  1  1
 10 40  1  0
 21 40  1  0
 31 40  1  0
 41  6  1  1
 15 41  1  0
 18 41  1  0
 42  7  1  1
 11 42  1  0
 31 42  1  0
 41 42  1  0
 20 43  2  0
 23 44  1  1
 24 45  1  1
 25 46  1  1
 26 47  1  1
 27 48  1  1
 32 49  2  0
 32 50  1  0
 33 51  2  0
 33 52  1  0
 36 53  2  0
 36 54  1  0
 22 55  1  1
 35 55  1  1
 28 56  1  0
 34 56  1  0
 29 57  1  0
 35 57  1  0
 30 58  1  1
 34 58  1  1
M  CHG  4  50  -1  52  -1  59   1  60   1
M  END
> <Source_Id>
D02264

> <Synonyms>
Dipotassium glycyrrhizinate (JAN)
 Glycyrrhizinate dipotassium
 Neubormitin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dipotassium glycyrrhizinate (JAN)

> <Canonical_Smiles>
[K+].[K+].CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)C(=O)[O-])C(
=O)[O-]

> <MMDid>
32134

> <Molecular_Formula>
C42H60K2O16

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.3155538

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  2  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  1  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  1  0
 15 28  1  0
 20 28  2  0
 14 29  2  0
 21 29  1  0
 15 30  2  0
 22 30  1  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  2  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  2  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  4  40  -1  42  -1  43   1  44   1
M  END
> <Source_Id>
D02265

> <Synonyms>
Protoporphyrin disodium (JAN)
 Prolmon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Protoporphyrin disodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C=C)C)c(C)c4C=C)c(C)c3CCC(=O)[O-]

> <MMDid>
32135

> <Molecular_Formula>
C34H32N4Na2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.221896

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  3 12  2  0
  4 12  1  0
  5 12  1  0
  1 13  1  0
  2 13  1  0
 13 11  1  1
  6 14  1  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  1  0
 14 17  1  1
 11 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
 15 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D02266

> <Synonyms>
Cetraxate hydrochloride (JP15/USAN)
 Neuer (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetraxate hydrochloride (JP15/USAN)

> <Canonical_Smiles>
Cl.NC[C@@H]1CC[C@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2

> <MMDid>
32136

> <Molecular_Formula>
C17H24ClNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.13938671

$$$$

  SciTegic01210910592D

 16  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  CHG  6   3  -1   4  -1   5  -1   8   1   9   1  10   1
M  END
> <Source_Id>
D02267

> <Synonyms>
Foscarnet sodium hydrate (JAN)
 Trisodium phosphonoformate hexahydrate
 Foscavir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Foscarnet sodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P(=O)([O-])[O-]

> <MMDid>
32137

> <Molecular_Formula>
CH12Na3O11P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.981037

$$$$

  SciTegic01210910592D

 53 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2 10  1  0
  4 10  1  0
 11  5  1  1
  6 12  1  0
  7 13  2  0
 14  8  1  1
 15  9  1  1
  4 16  1  0
  5 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
 18 23  1  0
  3 26  1  0
 10 27  1  1
 24 28  2  0
 25 29  2  0
  6 30  1  0
 23 30  2  0
  7 31  1  0
 25 31  1  0
 12 32  1  1
 16 32  2  0
 13 33  1  0
 21 33  2  0
 15 34  1  0
 19 34  2  0
 14 35  1  0
 22 35  2  0
 11 36  1  0
 24 36  1  0
 17 37  1  0
 24 37  1  0
 18 38  1  1
 20 38  2  0
  8 39  1  0
  9 40  1  0
 16 41  1  0
 17 42  1  1
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 49 53  1  0
 50 53  1  0
 51 53  2  0
 52 53  2  0
M  END
> <Source_Id>
D02270

> <Synonyms>
Viomycin sulfate (JAN)
 Viomycin sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Viomycin sulfate (JAN)

> <Canonical_Smiles>
NCCC[C@@H](N)CC(=N[C@@H]1CN=C(O)[C@H](N=C(O)\C(=C\NC(=N)O)\N=C(O)[C@@H](CO)N=C(O)[C@@H](CO)N=C1O)[C@@H]2C[C@@H](O)NC(=N)N2)O.OS(=O)(=O)O

> <MMDid>
32138

> <Molecular_Formula>
C25H45N13O14S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.292968

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  4 12  1  0
  5 13  1  0
  9 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 17  6  1  1
 10 17  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 16 21  1  1
M  END
> <Source_Id>
D02271

> <Synonyms>
Morphine hydrochloride (JP15)
 Morphine hydrochloride trihydrate
 Anpec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Morphine hydrochloride (JP15)

> <Canonical_Smiles>
O.O.O.Cl.CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@H]2C=CC4O)c35

> <MMDid>
32139

> <Molecular_Formula>
C17H26ClNO6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.14486671

$$$$

  SciTegic01210910592D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 27  2  0
 28 29  2  0
 30 32  2  0
 31 33  1  0
 37 27  1  1
 36 37  1  0
 38 31  1  1
 34 38  1  0
 37 38  1  0
 28 39  1  0
 35 39  2  0
 30 40  1  0
 35 41  1  0
 40 41  2  0
 29 42  1  0
 41 42  1  0
 43 34  1  1
 40 44  1  0
 43 44  1  0
 32 45  1  0
 42 45  2  0
 33 46  1  0
 36 46  1  0
 43 46  1  0
 44 47  1  1
 26 48  1  0
 39 48  1  0
 49 53  1  0
 50 53  1  0
 51 53  2  0
 52 53  2  0
M  END
> <Source_Id>
D02272

> <Synonyms>
Quinidine sulfate (JP15/USP)
 Quinidex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinidine sulfate (JP15/USP)

> <Canonical_Smiles>
O.O.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@H]4C=C)c2c1.COc5ccc6nccc([C@@H](O)[C@@H]7C[C@H]8CCN7C[C@H]8C=C)c6c5.OS(=O)(=O)O

> <MMDid>
32140

> <Molecular_Formula>
C40H54N4O10S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.356067

$$$$

  SciTegic01210910592D

 55 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  9 12  1  0
  8 13  1  0
  7 15  2  0
 13 16  2  0
 14 16  1  0
  8 17  1  0
 14 17  1  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  2  0
 18 21  2  0
 18 22  2  0
 11 23  1  0
 12 23  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 24 32  2  0
 25 32  1  0
 26 33  2  0
 27 33  1  0
 28 34  2  0
 30 34  1  0
 29 35  2  0
 32 35  1  0
 31 36  1  0
 30 38  2  0
 36 39  2  0
 37 39  1  0
 31 40  1  0
 37 40  1  0
 38 40  1  0
 33 41  1  0
 36 42  1  0
 37 43  2  0
 41 44  2  0
 41 45  2  0
 34 46  1  0
 35 46  1  0
M  CHG  4  19  -1  42  -1  47   1  48   1
M  END
> <Source_Id>
D02274

> <Synonyms>
Dantrolene sodium (JP15/USAN)
 Dantrium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dantrolene sodium (JP15/USAN)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Na+].[Na+].[O-]C1=NC(=O)N(C1)\N=C\c2oc(cc2)c3ccc(cc3)N(=O)=O.[O-]C4=NC(=O)N(C4)\N=C\c5oc(cc5)c6ccc(cc6)N(=O)=O

> <MMDid>
32141

> <Molecular_Formula>
C28H32N8Na2O17

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.168087

$$$$

  SciTegic01210910592D

 24 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
  1 15  1  0
  2 15  1  0
  3 15  1  0
  9 15  1  0
  4 16  1  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 13 17  2  0
 14 18  2  0
 11 19  1  0
 13 19  1  0
 12 20  1  0
 14 20  1  0
M  CHG  4  15   1  16   1  21  -1  22  -1
M  END
> <Source_Id>
D02275

> <Synonyms>
Suxamethonium chloride (JP15)
 Suxamethonium chloride dihydrate
 Succin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suxamethonium chloride (JP15)

> <Canonical_Smiles>
O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <MMDid>
32142

> <Molecular_Formula>
C14H34Cl2N2O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.17939342

$$$$

  SciTegic01210910592D

 24 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Source_Id>
D02276
DB06689

> <Synonyms>
Monoethanolamine oleate (JAN)
 Ethanolamine oleate (USAN)
 Ethamolin (TN)
 Oldamin (TN)
Ethanolamine Oleate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Monoethanolamine oleate (JAN)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O.NCCO

> <MMDid>
32143

> <Molecular_Formula>
C20H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.308644

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  2   9  -1  10   1
M  END
> <Source_Id>
D02277

> <Synonyms>
Sodium benzoate (JP15/NF)
 Sodium benzoate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium benzoate (JP15/NF)

> <Canonical_Smiles>
[Na+].[O-]C(=O)c1ccccc1

> <MMDid>
32144

> <Molecular_Formula>
C7H5NaO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.018725

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  1
  6  9  2  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source_Id>
D02278

> <Synonyms>
L-Lysine acetate (JAN)
 Lysine acetate (USP)
 L-Lysine monoacetate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Lysine acetate (JAN)

> <Canonical_Smiles>
CC(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
32145

> <Molecular_Formula>
C8H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.126658

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  1
  6  9  2  0
  6 10  1  0
M  END
> <Source_Id>
D02279

> <Synonyms>
L-Lysine hydrochloride (JP15)
 Lysine hydrochloride (USP)
 L-Lysine monohydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Lysine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.NCCCC[C@@H](N)C(=O)O

> <MMDid>
32146

> <Molecular_Formula>
C6H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.08220571

$$$$

  SciTegic01210910592D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  2   8  -1  11   1
M  END
> <Source_Id>
D02280

> <Synonyms>
Sodium L-glutamate hydrate (JAN)
 Monosodium glutamate (NF)
 Monosodium L-glutamate monohydrate
 Ancoma (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium L-glutamate hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].N[C@H](CCC(=O)[O-])C(=O)O

> <MMDid>
32147

> <Molecular_Formula>
C5H10NNaO5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.045669

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  1
M  END
> <Source_Id>
D02281

> <Synonyms>
Levalbuterol hydrochloride (USAN)
 Xopenex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levalbuterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1

> <MMDid>
32148

> <Molecular_Formula>
C13H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.12882171

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  7 13  1  0
 14 11  1  1
 15 11  1  1
  8 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  1  0
 15 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 18 23  2  0
 19 24  1  0
 19 25  1  0
 26  1  1  1
 13 26  1  0
 14 26  1  0
 15 27  1  0
 23 27  1  0
 24 27  1  0
 12 28  1  0
 25 28  2  0
  2 29  1  0
  3 29  1  0
 20 29  1  1
  9 30  1  0
 10 30  1  0
 12 30  1  0
 16 31  1  0
 21 32  2  0
 22 33  1  0
 23 34  1  0
 24 35  2  0
 25 36  1  0
 26 37  1  0
 27 38  1  1
M  END
> <Source_Id>
D02282

> <Synonyms>
Rolitetracycline (JAN/USAN/INN)
 Synterin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rolitetracycline (JAN/USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=NCN4CCCC4)O)C(=O)c5c(O)cccc5[C@@]3(C)O

> <MMDid>
32149

> <Molecular_Formula>
C27H33N3O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.226767

$$$$

  SciTegic01210910592D

 19 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  8  1  0
  7 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
  6 17  1  0
  7 17  1  0
M  CHG  4   9  -1  10  -1  18   1  19   1
M  END
> <Source_Id>
D02285

> <Synonyms>
Tiludronate disodium (USAN)
 Skelid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiludronate disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OP(=O)(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-]

> <MMDid>
32150

> <Molecular_Formula>
C7H7ClNa2O6P2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.89225271

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  2  0
 17  1  1  1
 13 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 14 19  2  0
 11 20  1  0
 14 20  1  0
 21 10  1  1
 22 13  1  1
 21 22  1  0
 15 23  1  0
 16 24  1  0
 18 25  1  0
 26  2  1  1
 12 26  1  0
 19 26  1  0
 27  3  1  1
 15 27  1  0
 22 27  1  0
 21 28  1  0
 23 28  1  0
 26 28  1  0
 17 29  1  0
 24 29  1  0
 27 29  1  0
 28 30  1  1
 16 31  1  0
 20 32  2  0
 23 33  1  1
 24 34  2  0
 25 35  2  0
 25 36  1  0
 29 36  1  1
M  END
> <Source_Id>
D02286

> <Synonyms>
Betamethasone benzoate (USP)
 Uticort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamethasone benzoate (USP)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccccc5)C(=O)CO

> <MMDid>
32151

> <Molecular_Formula>
C29H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.2261182

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
 14  1  1  1
  9 14  1  0
  7 15  1  0
 10 15  1  0
 16  9  1  1
 17 11  1  1
 16 17  1  0
 10 18  2  0
 11 19  1  0
 18 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 22 23  1  1
  2 24  1  0
  3 24  1  0
  4 24  1  0
 21 24  1  0
 25  5  1  1
 12 25  1  0
 16 25  1  0
 22 25  1  0
 26  6  1  1
  8 26  1  0
 18 26  1  0
 17 27  1  0
 20 27  1  0
 26 27  1  0
 27 28  1  1
 19 29  1  1
 15 30  2  0
 20 31  1  1
 21 32  2  0
 23 33  2  0
 13 34  1  0
 23 34  1  0
M  END
> <Source_Id>
D02287

> <Synonyms>
Clocortolone pivalate (USP)
 Cloderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clocortolone pivalate (USP)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@H]1C(=O)OCC(=O)C(C)(C)C

> <MMDid>
32152

> <Molecular_Formula>
C27H36ClFO5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.22353091

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 13 16  2  0
  9 17  1  0
 13 17  1  0
 18  8  1  1
 19 10  1  1
 18 19  1  0
 14 20  1  0
 15 21  1  0
  6 22  1  0
 23 18  1  1
 20 23  1  0
 24  2  1  1
 11 24  1  0
 16 24  1  0
 23 24  1  0
 25  3  1  1
 14 25  1  0
 19 25  1  0
 12 26  1  0
 21 26  1  0
 25 26  1  0
 15 27  1  0
 17 28  2  0
 20 29  1  1
 21 30  2  0
 22 31  2  0
 22 32  1  0
 26 32  1  1
M  END
> <Source_Id>
D02288

> <Synonyms>
Hydrocortisone valerate (USP)
 Westcort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone valerate (USP)

> <Canonical_Smiles>
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)CO

> <MMDid>
32153

> <Molecular_Formula>
C26H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.26684

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
 12  1  1  1
  9 12  1  0
  2 13  1  0
  7 14  1  0
 10 14  1  0
 15  9  1  1
  5 16  1  0
 16 13  1  1
 17  6  1  1
 15 17  1  0
 10 18  2  0
 12 18  1  0
 11 19  1  0
 20 15  1  1
 19 20  1  0
 21  3  1  1
  8 21  1  0
 18 21  1  0
 20 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 17 22  1  0
 13 23  2  0
 14 24  2  0
 19 25  1  1
M  END
> <Source_Id>
D02289

> <Synonyms>
Medrysone (USAN)
 HMS (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medrysone (USAN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C(=O)C)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)CCC(=O)C=C14

> <MMDid>
32154

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
 10 12  1  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 13 14  2  0
 10 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  CHG  2  18  -1  19   1
M  END
> <Source_Id>
D02290

> <Synonyms>
Flurbiprofen sodium (USP)
 Ocufen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurbiprofen sodium (USP)

> <Canonical_Smiles>
O.O.[Na+].CC(C(=O)[O-])c1ccc(c(F)c1)c2ccccc2

> <MMDid>
32155

> <Molecular_Formula>
C15H16FNaO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.0930332

$$$$

  SciTegic01210910592D

 39 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 I   0  5
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 19 20  2  0
 19 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 20 28  1  0
 21 29  2  0
 28 30  2  0
 29 30  1  0
 10 31  1  0
 11 31  1  0
 12 31  1  0
 22 31  1  0
 13 32  1  0
 14 32  1  0
 15 32  1  0
 23 32  1  0
 16 33  1  0
 17 33  1  0
 18 33  1  0
 24 33  1  0
 25 34  1  0
 28 34  1  0
 26 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
M  CHG  6  31   1  32   1  33   1  37  -1  38  -1  39  -1
M  END
> <Source_Id>
D02292

> <Synonyms>
Gallamine triethiodide (USP)
 Flaxedil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gallamine triethiodide (USP)

> <Canonical_Smiles>
[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC

> <MMDid>
32156

> <Molecular_Formula>
C30H60I3N3O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.176871

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
 13 14  1  0
 15 16  2  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 14 20  1  1
 15 21  1  0
 16 22  1  0
 18 23  2  0
 17 24  1  1
 18 24  1  0
M  CHG  3   9  -1  10  -1  25   2
M  END
> <Source_Id>
D02293

> <Synonyms>
Calcium ascorbate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium ascorbate (USP)

> <Canonical_Smiles>
O.O.[Ca+2].OC[C@@H](O)[C@@H]1OC(=O)C(=C1O)O.OC[C@@H](O)[C@@H]2OC(=O)C(=C2[O-])[O-]

> <MMDid>
32157

> <Molecular_Formula>
C12H18CaO14

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.0322512

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  9 14  2  0
  3 17  1  0
 11 17  1  0
  4 18  1  0
 12 18  2  0
 13 19  2  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 21  1  0
 20 22  2  0
 21 22  1  0
  5 23  1  0
  6 23  1  0
 15 23  1  0
 16 23  1  0
 20 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  2  23   1  24  -1
M  END
> <Source_Id>
D02294

> <Synonyms>
Denatonium benzoate (NF)
 Bitrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Denatonium benzoate (NF)

> <Canonical_Smiles>
O.CC[N+](CC)(CC(=Nc1c(C)cccc1C)[O-])Cc2ccccc2.OC(=O)c3ccccc3

> <MMDid>
32158

> <Molecular_Formula>
C28H36N2O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.267508

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
  3 16  1  0
 15 17  1  0
 17 18  2  0
 16 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D02296

> <Synonyms>
Isopropyl myristate (NF)
 Estergel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isopropyl myristate (NF)

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC(C)C

> <MMDid>
32159

> <Molecular_Formula>
C17H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.25588

$$$$

  SciTegic01210910592D

 59 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
 14  5  1  1
  6 14  1  0
 15 16  2  0
 15 17  1  0
 16 20  1  0
  7 21  2  0
 16 21  1  0
  7 22  1  0
 17 22  2  0
  8 23  2  0
 15 23  1  0
  6 24  1  0
  8 24  1  0
 17 24  1  0
 18 25  2  0
 19 26  2  0
  9 28  1  0
 18 28  1  0
 10 29  1  0
 19 29  1  0
 11 30  1  0
 14 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 18 33  1  0
 13 34  1  0
 19 34  1  0
 11 35  1  0
 27 35  2  0
 31 35  1  0
 32 35  1  0
 36 39  2  0
 38 40  1  0
 41 37  1  1
 39 42  1  0
 39 44  1  0
 42 45  2  0
 42 46  1  0
 43 46  2  0
 36 47  1  0
 40 47  1  1
 43 47  1  0
 37 48  1  0
 43 49  1  0
 40 50  1  0
 41 50  1  0
 38 51  1  0
 41 51  1  0
 52 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  2  0
 54 57  1  0
 55 58  2  0
 55 59  1  0
M  END
> <Source_Id>
D02297

> <Synonyms>
Emtricitabine - tenofovir disoproxil fumarate mixt
 Truvada (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emtricitabine - tenofovir disoproxil fumarate mixt

> <Canonical_Smiles>
CC(C)OC(=O)OCOP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C.OC[C@H]3O[C@H](CS3)N4C=C(F)C(=N)N=C4O.OC(=O)\C=C\C(=O)O

> <MMDid>
32160

> <Molecular_Formula>
C31H44FN8O17PS

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
8

> <O_Count>
17

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.2266832

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  9  3  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 15  2  1  1
 13 15  1  0
  6 16  1  0
 14 16  1  0
 17 13  1  1
 18  7  1  1
 17 18  1  0
 19  8  1  1
 17 19  1  0
 14 20  2  0
 15 20  1  0
 21  3  1  1
 10 21  1  0
 18 21  1  0
 20 21  1  0
 22  4  1  1
 11 22  1  0
 19 22  1  0
  9 23  1  0
 12 23  1  0
 22 23  1  0
 16 24  2  0
 23 25  1  1
M  END
> <Source_Id>
D02298

> <Synonyms>
Dimethisterone (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethisterone (JAN/USAN)

> <Canonical_Smiles>
O.CC#C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
32161

> <Molecular_Formula>
C23H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.250795

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  5 14  1  0
  7 15  2  0
  8 15  1  1
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  1 20  1  0
 18 20  1  0
  2 21  1  0
  5 21  1  0
 19 21  2  0
  9 22  1  0
 10 22  1  0
 11 22  1  0
  7 23  1  0
 10 24  2  0
 12 25  2  0
 12 26  1  0
  3 27  1  0
 11 27  1  1
  4 28  1  0
 13 28  1  0
 13 29  1  0
 20 29  1  0
M  CHG  2  18  -1  21   1
M  END
> <Source_Id>
D02299

> <Synonyms>
Cefazolin (USP)
 CEZ

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefazolin (USP)

> <Canonical_Smiles>
CN1[N-]N=C(SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)C[N+]4=NN=NC4)C3=O)C(=O)O)S1

> <MMDid>
32162

> <Molecular_Formula>
C13H15N9O4S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.040914

$$$$

  SciTegic01210910592D

 36 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  CHG  4  18  -1  19  -1  32   1  33   1
M  END
> <Source_Id>
D02300

> <Synonyms>
Adenosine triphosphate disodium hydrate (JAN)
 Adenosine triphosphate disodium trihydrate
 Adenosine 5'-triphosphate disodium
 ATP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adenosine triphosphate disodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Na+].[Na+].Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O

> <MMDid>
32163

> <Molecular_Formula>
C10H20N5Na2O16P3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.991336

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  4  8  2  0
  4  9  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 12  2  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
  6 16  1  0
  7 16  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
M  END
> <Source_Id>
D02302

> <Synonyms>
Flumequine (USAN/INN)
 FLM
 Apurone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumequine (USAN/INN)

> <Canonical_Smiles>
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O

> <MMDid>
32164

> <Molecular_Formula>
C14H12FNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.0801222

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  2  0
  4  7  2  0
  3  8  2  0
  6  8  1  0
  2  9  1  0
  3 10  1  0
  9 10  2  0
  6 11  1  0
  7 11  1  0
  7 12  1  0
  4 13  1  0
  8 13  1  0
 11 14  2  0
 12 15  2  0
 12 16  1  0
  1 17  1  0
 13 17  1  0
  5 18  1  0
  9 18  1  0
  5 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D02303

> <Synonyms>
Miloxacin (INN)
 MIL

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miloxacin (INN)

> <Canonical_Smiles>
CON1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12

> <MMDid>
32165

> <Molecular_Formula>
C12H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.042989

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  7  1  0
  6  8  2  0
  5 11  2  0
  6 11  1  0
  3 12  1  0
  9 12  2  0
 11 12  1  0
  4 13  1  0
 10 14  2  0
  9 15  1  0
 13 15  2  0
 13 16  1  0
 14 16  1  0
 14 17  1  0
  7 18  2  0
  8 18  1  0
  2 19  1  0
 10 19  1  0
 15 19  1  0
 16 20  2  0
 17 21  2  0
 17 22  1  0
M  END
> <Source_Id>
D02305
DB00817

> <Synonyms>
Rosoxacin (USAN/INN)
 ROS
 Roxadyl (TN)
Rosoxacin

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Rosoxacin (USAN/INN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2ccc(cc12)c3ccncc3

> <MMDid>
32166

> <Molecular_Formula>
C17H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.100443

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8 11  2  0
 10 12  2  0
  8 13  1  0
  9 14  2  0
 11 14  1  0
  9 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
  2 19  1  0
  4 19  1  0
  5 19  1  0
  3 20  1  0
 10 20  1  0
 14 20  1  0
  6 21  1  0
  7 21  1  0
 15 21  1  0
 16 22  2  0
 17 23  2  0
 17 24  1  0
M  END
> <Source_Id>
D02306
DB00487

> <Synonyms>
Pefloxacin (USAN/INN)
 PFLX
Pefloxacin

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Pefloxacin (USAN/INN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3

> <MMDid>
32167

> <Molecular_Formula>
C17H20FN3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.1488702

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8 11  2  0
 10 12  2  0
  8 13  1  0
  9 14  2  0
 11 14  1  0
  9 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
  2 19  1  0
  4 19  1  0
  5 19  1  0
  3 20  1  0
 10 20  1  0
 14 20  1  0
  6 21  1  0
  7 21  1  0
 15 21  1  0
 16 22  2  0
 17 23  2  0
 17 24  1  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D02307

> <Synonyms>
Pefloxacin mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pefloxacin mesylate (USAN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.CS(=O)(=O)O

> <MMDid>
32168

> <Molecular_Formula>
C18H24FN3O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.1369862

$$$$

  SciTegic01210910592D

 24 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  6  8  2  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
  5 13  1  0
  9 13  2  0
 11 13  1  0
  6 14  1  0
 10 14  2  0
 12 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
M  CHG  2  20   1  21  -1
M  END
> <Source_Id>
D02312

> <Synonyms>
Methylene blue (USP)
 Methylthioninium chloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylene blue (USP)

> <Canonical_Smiles>
O.O.O.[Cl-].CC(C)c1ccc2nc3ccc(cc3[s+]c2c1)C(C)C

> <MMDid>
32169

> <Molecular_Formula>
C18H26ClNO3S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.13219271

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  9  1  0
  5  9  2  0
  3 10  1  0
  7 10  1  0
  6 11  2  0
  8 12  2  0
  5 13  1  0
  6 14  1  0
  2 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 11 17  1  0
 14 18  2  0
 12 19  1  0
  9 20  1  0
 13 21  1  0
 14 22  1  0
 10 23  1  0
 17 24  2  0
 18 24  1  0
  4 25  1  0
  7 25  1  0
 18 25  1  0
  8 26  1  0
 15 26  1  0
 17 26  1  0
 16 27  2  0
 19 28  2  0
 19 29  1  0
M  END
> <Source_Id>
D02317

> <Synonyms>
Tosufloxacin (USAN)
 TFLX

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tosufloxacin (USAN)

> <Canonical_Smiles>
NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F

> <MMDid>
32170

> <Molecular_Formula>
C19H15F3N4O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.1096256

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 20  1  0
 18 21  2  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 20 23  2  0
 19 24  1  0
  1 27  1  0
 21 27  1  0
  2 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  END
> <Source_Id>
D02321

> <Synonyms>
Amsacrine (USAN/INN)
 Amsidyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amsacrine (USAN/INN)

> <Canonical_Smiles>
COc1c(NS(=O)(=O)C)cccc1N=C2c3ccccc3Nc4ccccc24

> <MMDid>
32171

> <Molecular_Formula>
C21H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.114713

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  8  3  1  1
  9  4  1  1
  9 10  1  0
  5 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  6 17  1  0
 15 17  1  0
  8 18  1  0
 14 18  1  0
  7 19  1  0
 11 20  1  0
 16 21  1  0
  5 22  1  1
  6 23  1  1
  7 24  1  1
 10 25  1  1
  1 26  1  0
 11 26  1  1
  4 27  1  0
 12 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
  8 33  1  0
 20 33  1  0
  9 34  1  0
 21 34  1  0
 17 35  1  1
 19 35  1  1
 18 36  1  1
 19 36  1  0
 20 37  1  1
 21 37  1  1
M  END
> <Source_Id>
D02322

> <Synonyms>
Apramycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apramycin (USAN/INN)

> <Canonical_Smiles>
CN[C@@H]1[C@H](O)[C@@H]2O[C@H](O[C@H]3[C@H](N)C[C@H](N)[C@@H](O)[C@@H]3O)[C@@H](N)C[C@H]2O[C@H]1O[C@@H]4O[C@@H](CO)[C@H](N)[C@@H](O)[C@@H]4O

> <MMDid>
32172

> <Molecular_Formula>
C21H41N5O11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.28026

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
D02325

> <Synonyms>
Dextrose (USP)
 alpha-D-Glucose monohydrate
 Cartose (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextrose (USP)

> <Canonical_Smiles>
O.OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
32173

> <Molecular_Formula>
C6H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.073955

$$$$

  SciTegic01210910592D

  9  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1  7  1  0
M  END
> <Source_Id>
D02326

> <Synonyms>
Cysteine hydrochloride (USP)
 Cysteine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cysteine hydrochloride (USP)

> <Canonical_Smiles>
O.Cl.N[C@H](CS)C(=O)O

> <MMDid>
32174

> <Molecular_Formula>
C3H10ClNO3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.00699271

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
  1 17  1  0
 15 17  1  0
 16 17  1  0
 12 18  2  0
 16 18  1  0
  2 19  1  0
  3 19  1  0
 13 19  1  0
 14 20  1  0
 17 20  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D02327

> <Synonyms>
Doxylamine succinate (USP)
 Decapryn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxylamine succinate (USP)

> <Canonical_Smiles>
CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(=O)O

> <MMDid>
32175

> <Molecular_Formula>
C21H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.199823

$$$$

  SciTegic01210910592D

 80 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
  1 21  1  0
 12 21  2  0
  2 22  1  0
 13 22  2  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
 14 26  1  0
 15 27  1  0
 20 28  2  0
 23 28  1  0
 16 29  2  0
 17 30  2  0
 18 31  1  0
 24 31  2  0
 19 32  1  0
 25 32  2  0
 23 33  2  0
 26 36  1  0
 34 36  2  0
 27 37  1  0
 35 37  2  0
 24 40  1  0
 26 40  2  0
 25 41  1  0
 27 41  2  0
 38 42  1  0
 39 43  1  0
 42 44  1  0
 43 45  1  0
 28 46  1  0
 33 47  1  0
 29 48  1  0
 30 49  1  0
 34 50  1  0
 35 51  1  0
 38 52  1  0
 39 53  1  0
  6 54  1  0
  7 54  1  0
 44 54  1  0
  8 55  1  0
  9 55  1  0
 45 55  1  0
 20 56  1  0
 33 56  1  0
 21 57  1  0
 29 57  1  0
 22 58  1  0
 30 58  1  0
 34 59  1  0
 46 59  2  0
 35 60  1  0
 47 60  2  0
 36 61  1  0
 37 62  1  0
 38 63  1  1
 39 64  1  1
 46 65  1  0
 47 66  1  0
 48 67  2  0
 49 68  2  0
 50 69  2  0
 51 70  2  0
 10 71  1  0
 44 71  1  1
 11 72  1  0
 45 72  1  1
 31 73  1  0
 52 73  1  1
 32 74  1  0
 53 74  1  1
 40 75  1  0
 50 75  1  0
 41 76  1  0
 51 76  1  0
 42 77  1  1
 48 77  1  0
 43 78  1  1
 49 78  1  0
 52 79  1  0
 54 79  1  0
 53 80  1  0
 55 80  1  0
M  END
> <Source_Id>
D02333

> <Synonyms>
Coumermycin (USAN)
 Coumermycin A1

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Coumermycin (USAN)

> <Canonical_Smiles>
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc3ccc4C(=C(N=C(O)c5[nH]cc(C(=NC6=C(O)c7ccc(O[C@H]8OC(C)(C)[C@@H](OC)[C@H](OC(=O)c9ccc(C)[nH]9)[C@@H]8O)c(C)c7OC6=O)O)c5C)C(=O)Oc4c3C)O)OC1(C)C

> <MMDid>
32176

> <Molecular_Formula>
C55H59N5O20

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.375345

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
M  END
> <Source_Id>
D02336

> <Synonyms>
Benzylpenicillin (INN)
 Penicillin G

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzylpenicillin (INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32177

> <Molecular_Formula>
C16H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.098729

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  2 12  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  1  0
  9 16  1  0
 13 16  1  0
  8 17  1  0
 16 17  2  0
  6 18  1  0
 10 19  1  0
 12 19  1  0
 14 20  1  0
 18 20  2  0
 13 21  2  0
 15 22  1  0
 18 23  1  0
 11 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D02338

> <Synonyms>
Acebutolol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acebutolol (USAN/INN)

> <Canonical_Smiles>
CCCC(=Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C)O

> <MMDid>
32178

> <Molecular_Formula>
C18H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.204908

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 10  2  0
  7 10  1  0
 10 11  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  1 20  1  0
  2 20  1  0
 13 20  1  0
  8 21  1  0
 18 21  2  0
 12 22  1  1
 14 22  2  0
 11 23  1  1
 19 23  2  0
  9 24  1  0
 18 24  1  0
 19 24  1  0
 13 25  1  0
 15 25  1  0
 16 25  1  0
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 16 32  1  1
 20 32  1  0
M  END
> <Source_Id>
D02339

> <Synonyms>
Azlocillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azlocillin (USAN/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32179

> <Molecular_Formula>
C20H23N5O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.136906

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 12 14  2  0
 16 10  1  1
 17 12  1  1
 16 17  1  0
 15 18  1  0
 16 18  1  0
 15 19  1  0
 17 19  1  0
 11 20  1  0
 21  2  1  1
 13 21  1  0
 14 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
 21 26  1  0
M  END
> <Source_Id>
D02343

> <Synonyms>
Carboprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carboprost (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
32180

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  1 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  7 30  1  0
 16 30  1  1
  8 31  1  0
 18 31  1  0
M  END
> <Source_Id>
D02344

> <Synonyms>
Cefamandole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefamandole (USAN/INN)

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)[C@@H](O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
32181

> <Molecular_Formula>
C18H18N6O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.078011

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  6  8  1  0
  7  8  1  0
  3  9  2  0
  5  9  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 10 18  2  0
 16 18  1  1
 11 19  1  0
 13 19  1  0
 14 19  1  0
 10 20  1  0
 12 21  2  0
 12 22  1  0
 13 23  2  0
 15 24  1  0
  1 25  1  0
 16 25  1  0
  6 26  1  0
 15 26  1  0
  4 27  1  0
  9 27  1  0
  7 28  1  0
 14 28  1  1
M  END
> <Source_Id>
D02345

> <Synonyms>
Cefoxitin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefoxitin (USAN/INN)

> <Canonical_Smiles>
CO[C@]1(N=C(O)Cc2cccs2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)COC(=N)O

> <MMDid>
32182

> <Molecular_Formula>
C16H17N3O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.050794

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  9  2  1  1
 10  6  1  1
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
 11 17  1  1
 15 18  1  0
 12 19  1  1
 17 19  2  0
  3 20  1  0
  8 20  1  0
 11 20  1  0
  9 21  1  0
 13 22  1  1
 14 23  1  1
 15 24  1  1
 17 25  1  0
 16 26  1  1
 18 26  1  0
  4 27  1  0
 18 27  1  1
M  END
> <Source_Id>
D02346

> <Synonyms>
Lincomycin hydrochloride (JP15/USP)
 LCM
 Lincocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lincomycin hydrochloride (JP15/USP)

> <Canonical_Smiles>
O.Cl.CCC[C@H]1C[C@@H](N(C)C1)C(=N[C@@H]([C@H](C)O)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
32183

> <Molecular_Formula>
C18H37ClN2O7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20100171

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  9 12  1  0
  8 13  1  0
  7 15  2  0
 13 16  2  0
 14 16  1  0
  8 17  1  0
 14 17  1  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  2  0
 18 21  2  0
 18 22  2  0
 11 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D02347

> <Synonyms>
Dantrolene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dantrolene (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)N(C1)\N=C\c2oc(cc2)c3ccc(cc3)N(=O)=O

> <MMDid>
32184

> <Molecular_Formula>
C14H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.065121

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  END
> <Source_Id>
D02348

> <Synonyms>
Dicloxacillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dicloxacillin (USAN/INN)

> <Canonical_Smiles>
Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4c(Cl)cccc4Cl

> <MMDid>
32185

> <Molecular_Formula>
C19H17Cl2N3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.02659842

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
  8 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
  6 24  1  0
 14 24  1  1
M  END
> <Source_Id>
D02352

> <Synonyms>
Cefaclor (USP)
 Cefaclor monohydrate
 Ceclor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefaclor (USP)

> <Canonical_Smiles>
O.N[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)Cl)O)c3ccccc3

> <MMDid>
32186

> <Molecular_Formula>
C15H16ClN3O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.04992071

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
  7 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
  9 20  1  0
 13 21  1  0
 14 22  2  0
 16 23  2  0
 16 24  1  0
  6 25  1  0
 15 25  1  1
M  END
> <Source_Id>
D02353

> <Synonyms>
Cefadroxil (USP)
 Cefadroxil monohydrate
 Duricef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefadroxil (USP)

> <Canonical_Smiles>
O.CC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
32187

> <Molecular_Formula>
C16H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.099458

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  9 13  1  0
 10 13  2  0
  8 14  1  0
 11 14  1  0
 15  4  1  1
 12 15  1  0
  6 16  1  0
  8 17  2  0
 16 17  1  0
  7 18  2  0
 19  9  1  1
 17 19  1  0
 13 20  1  0
 16 20  2  0
 18 20  1  0
 14 21  1  1
 15 22  1  0
 21 22  2  0
  2 23  1  0
 10 23  1  0
 18 23  1  0
  3 24  1  0
 11 24  1  0
 19 24  1  0
 12 25  1  0
 21 26  1  0
M  END
> <Source_Id>
D02357

> <Synonyms>
Methysergide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methysergide (USAN/INN)

> <Canonical_Smiles>
CC[C@H](CO)N=C(O)[C@@H]1CN(C)[C@H]2Cc3cn(C)c4cccc(C2=C1)c34

> <MMDid>
32188

> <Molecular_Formula>
C21H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.210327

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
 10 11  1  0
 12  1  1  1
  2 13  2  0
  3 13  1  0
 10 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 12 17  1  0
 14 17  1  0
 11 18  1  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
M  END
> <Source_Id>
D02359

> <Synonyms>
Ritodrine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ritodrine (USAN/INN)

> <Canonical_Smiles>
C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c2ccc(O)cc2

> <MMDid>
32189

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  2  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  7 12  1  0
 12 11  1  1
  4 13  2  0
 12 13  1  0
  5 14  2  0
 13 14  1  0
  8 15  1  0
 10 16  1  0
 15 16  2  0
  9 17  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
  1 20  1  0
 17 20  1  1
M  END
> <Source_Id>
D02360

> <Synonyms>
Sertraline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sertraline (INN)

> <Canonical_Smiles>
CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

> <MMDid>
32190

> <Molecular_Formula>
C17H17Cl2N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.07380442

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 10 14  1  0
 14 11  1  1
  3 15  2  0
  4 15  1  0
  5 16  1  0
  9 16  2  0
  7 17  1  0
 17 13  1  1
 14 17  1  0
  6 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
  8 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  1  0
 12 23  1  0
 18 23  1  0
 12 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D02362

> <Synonyms>
Paroxetine (USP/INN)
 Paroxetine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paroxetine (USP/INN)

> <Canonical_Smiles>
Fc1ccc(cc1)[C@H]2CCNC[C@@H]2COc3ccc4OCOc4c3

> <MMDid>
32191

> <Molecular_Formula>
C19H20FNO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.1427222

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  5 15  2  0
  6 15  1  0
  9 16  1  0
 10 16  1  0
  7 17  2  0
  8 17  1  0
  3 18  2  0
  4 19  2  0
 18 19  1  0
 15 20  1  0
 16 20  1  0
 18 21  1  0
 17 23  1  0
 19 24  1  0
 22 24  2  0
 11 25  1  0
 12 25  1  0
 13 25  1  0
 14 26  1  0
 21 26  1  0
 22 26  1  0
 20 27  2  0
 21 28  2  0
 22 29  1  0
M  END
> <Source_Id>
D02363

> <Synonyms>
Ketanserin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketanserin (USAN/INN)

> <Canonical_Smiles>
OC1=Nc2ccccc2C(=O)N1CCN3CCC(CC3)C(=O)c4ccc(F)cc4

> <MMDid>
32192

> <Molecular_Formula>
C22H22FN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.1645202

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 19 15  1  1
 14 20  1  0
 20 16  1  1
 15 21  1  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
  1 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  1
 22 25  2  0
M  END
> <Source_Id>
D02364

> <Synonyms>
Lobeline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lobeline (INN)

> <Canonical_Smiles>
CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c3ccccc3

> <MMDid>
32193

> <Molecular_Formula>
C22H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.204179

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  1  6  1  0
  3  7  2  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  3  9  1  0
  6  9  1  0
  4 10  1  0
  5 11  2  0
M  END
> <Source_Id>
D02365

> <Synonyms>
Oxypurinol (USAN)
 Oxipurinol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxypurinol (USAN)

> <Canonical_Smiles>
OC1=NC(=O)N=C2NNC=C12

> <MMDid>
32194

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  3  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  3 15  2  0
 14 15  1  0
  8 16  2  0
 10 16  1  0
 17  9  1  1
 16 17  1  0
 18 11  1  1
 19 12  1  1
 18 19  1  0
 20 15  1  1
 17 20  1  0
 18 20  1  0
 21  4  1  1
 14 21  1  0
 19 21  1  0
  5 22  1  0
 13 22  1  0
 21 22  1  0
 22 23  1  1
M  END
> <Source_Id>
D02367

> <Synonyms>
Desogestrel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desogestrel (USAN/INN)

> <Canonical_Smiles>
CC[C@]12CC(=C)[C@@H]3[C@H](CCC4=CCCC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
32195

> <Molecular_Formula>
C22H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.229665

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  9  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  2  0
  5 13  1  0
  8 13  2  0
  2 14  1  0
  7 14  1  1
  8 14  1  0
  3 15  1  0
  6 16  1  1
  8 17  1  0
  4 18  1  0
  7 18  1  0
M  END
> <Source_Id>
D02368

> <Synonyms>
Gemcitabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemcitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@H](N2C=CC(=N)N=C2O)C(F)(F)[C@H]1O

> <MMDid>
32196

> <Molecular_Formula>
C9H11F2N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.0717634

$$$$

  SciTegic01210910592D

 96103  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 18 20  1  0
 19 21  2  0
 22 23  1  0
 10 24  1  0
 11 25  1  0
  2 38  1  0
  3 38  1  0
 26 38  1  0
 18 39  2  0
 19 39  1  0
 27 39  1  0
 12 40  2  0
 13 40  1  0
 33 40  1  0
 28 41  1  0
 31 41  2  0
 29 42  1  0
 32 42  2  0
 30 43  1  0
 34 43  2  0
 20 44  2  0
 21 44  1  0
 14 45  2  0
 41 45  1  0
 15 46  2  0
 45 46  1  0
 22 47  1  0
 16 48  1  0
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 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
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 47 57  1  0
 49 58  1  0
 50 59  1  0
 51 60  1  0
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 55 64  1  0
 48 65  1  0
 66 67  2  0
 66 68  1  0
 32 69  1  0
 36 69  2  0
  4 70  1  0
 64 70  2  0
 24 71  1  0
 66 71  1  0
 31 72  1  0
 46 72  1  0
 36 73  1  0
 42 73  1  0
 37 74  2  0
 43 74  1  0
 47 75  1  0
 56 75  2  0
 48 76  1  0
 58 76  2  0
 49 77  1  0
 62 77  2  0
 50 78  1  0
 63 78  2  0
 51 79  1  0
 61 79  2  0
 52 80  1  0
 57 80  2  0
 53 81  1  0
 59 81  2  0
 54 82  1  0
 60 82  2  0
 33 83  1  0
 34 83  1  0
 37 83  1  0
 25 84  1  0
 55 84  1  0
 65 84  1  0
 35 85  1  0
 44 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 59 90  1  0
 60 91  1  0
 61 92  1  0
 62 93  1  0
 63 94  1  0
 64 95  1  0
 65 96  2  0
M  END
> <Source_Id>
D02369

> <Synonyms>
Histrelin (USAN/INN)
 Vantas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Histrelin (USAN/INN)

> <Canonical_Smiles>
CCN=C(O)C1CCCN1C(=O)C(CCCNC(=N)N)N=C(O)C(CC(C)C)N=C(O)C(Cc2cn(Cc3ccccc3)cn2)N=C(O)C(Cc4ccc(O)cc4)N=C(O)C(CO)N=C(O)C(Cc5c[nH]c6ccccc56)N=C(O)C(Cc7cnc[nH]7)N=C(O)C8CCC(=N8)O

> <MMDid>
32197

> <Molecular_Formula>
C66H86N18O12

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
18

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1322.667262

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  1  4  2  0
  3  5  1  0
  6  3  1  1
  4  7  1  0
  7  8  1  1
  5  9  1  0
  6  9  1  0
  7  9  1  0
  2 10  1  0
  5 11  2  0
  8 12  2  0
  8 13  1  0
  4 14  1  0
  6 14  1  0
M  CHG  2  13  -1  15   1
M  END
> <Source_Id>
D02370

> <Synonyms>
Clavulanate potassium (JP15/USP)
 CVA

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clavulanate potassium (JP15/USP)

> <Canonical_Smiles>
[K+].OC\C=C\1/O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
32198

> <Molecular_Formula>
C8H8KNO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.0039559

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  7  1  0
  3  8  1  0
  9 10  1  0
 11 12  1  0
  6 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
 13 19  1  0
 14 20  1  0
  7 22  2  0
  9 22  1  0
 10 23  1  0
 21 23  2  0
 11 24  2  0
 21 24  1  0
  8 25  2  0
 22 25  1  0
 12 26  2  0
 23 26  1  0
 13 28  1  0
 14 28  1  0
 27 28  1  0
 24 29  1  0
 27 30  2  0
 15 31  1  0
 19 31  1  0
 20 31  1  0
 16 32  1  0
 17 32  1  0
 28 32  1  0
 18 33  1  0
 25 33  1  0
 26 33  1  0
 27 34  1  0
M  END
> <Source_Id>
D02371

> <Synonyms>
Clocapramine hydrochloride (JP15)
 Clofekton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clocapramine hydrochloride (JP15)

> <Canonical_Smiles>
O.Cl.Cl.OC(=N)C1(CCN(CCCN2c3ccccc3CCc4cc(Cl)ccc24)CC1)N5CCCCC5

> <MMDid>
32199

> <Molecular_Formula>
C28H41Cl3N4O2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.22950913

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
 17  7  1  1
 18  8  1  1
 17 18  1  0
  9 19  2  0
 10 20  2  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 18 23  1  0
 21 24  2  0
 11 25  1  0
 13 25  1  0
 14 25  1  0
 15 26  1  0
 16 26  1  0
 21 26  1  0
 12 27  1  0
 22 27  1  0
 23 27  1  0
 22 28  2  0
 23 29  2  0
 20 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D02372

> <Synonyms>
Perospirone hydrochloride hydrate (JAN)
 Lullan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perospirone hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.O.Cl.O=C1[C@@H]2CCCC[C@@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45

> <MMDid>
32200

> <Molecular_Formula>
C23H35ClN4O4S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.20675471

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 10  1  0
  9 11  2  0
 11 12  1  0
 10 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 19 20  2  0
 11 21  1  0
 19 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
  1 25  1  0
  5 25  1  0
  6 25  1  0
  7 25  1  0
 15 26  1  0
 16 27  2  0
 18 28  2  0
 18 29  1  0
  2 30  1  0
 23 30  1  0
  8 31  1  0
 17 31  1  1
  9 32  1  0
 19 32  1  0
M  CHG  2  25   1  29  -1
M  END
> <Source_Id>
D02376

> <Synonyms>
Cefepime (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefepime (USAN/INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCCC3)O)\C4=CSC(=N)N4

> <MMDid>
32201

> <Molecular_Formula>
C19H24N6O5S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.124961

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 10 15  1  0
 11 16  1  0
 13 16  2  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
  1 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D02381

> <Synonyms>
Aspartame (NF/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspartame (NF/INN)

> <Canonical_Smiles>
COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O

> <MMDid>
32202

> <Molecular_Formula>
C14H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.121573

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 17 18  1  0
  1 20  1  0
 19 20  1  0
 11 21  2  0
 12 21  1  0
 19 21  1  0
 13 22  2  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  1  0
 22 24  1  0
 23 24  1  0
 18 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D02383
DB04825

> <Synonyms>
Prenylamine (USAN/INN)
Prenylamine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Prenylamine (USAN/INN)

> <Canonical_Smiles>
CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3

> <MMDid>
32203

> <Molecular_Formula>
C24H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.214349

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  7  9  2  0
  6 10  2  0
  8 11  2  0
 12 14  1  0
 13 15  1  0
  4 18  1  0
  6 18  1  0
 16 18  2  0
  7 19  1  0
  8 19  1  0
  5 20  2  0
 16 20  1  0
  9 21  1  0
 17 21  2  0
 10 22  1  0
 11 22  1  0
 17 23  1  0
 19 23  2  0
 12 24  1  0
 13 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  2  0
 23 28  1  0
  1 29  1  0
  2 29  1  0
 24 29  1  0
 24 30  2  0
 25 31  2  0
 25 32  1  0
 14 33  1  0
 26 33  1  1
 15 34  1  0
 26 34  1  0
M  END
> <Source_Id>
D02384

> <Synonyms>
Verlukast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Verlukast (USAN/INN)

> <Canonical_Smiles>
CN(C)C(=O)CCS[C@@H](SCCC(=O)O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1

> <MMDid>
32204

> <Molecular_Formula>
C26H27ClN2O3S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.11516271

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  3  7  1  0
  5 10  1  0
  8 10  2  0
  9 10  1  0
  8 11  1  0
  6 12  1  0
 11 12  2  0
  4 13  1  0
 11 14  1  0
 14 15  1  0
  1 16  1  0
  2 16  1  0
 15 16  1  0
  9 17  3  0
  7 18  1  0
 13 18  1  0
 14 18  1  1
 13 19  2  0
 15 20  1  1
 12 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D02385

> <Synonyms>
Levcromakalim (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levcromakalim (USAN/INN)

> <Canonical_Smiles>
CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N3CCCC3=O)C#N

> <MMDid>
32205

> <Molecular_Formula>
C16H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.131743

$$$$

  SciTegic01210910592D

 63 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 32 34  1  0
 33 35  2  0
 32 36  2  0
 33 36  1  0
 34 37  2  0
 35 37  1  0
 30 40  1  0
 31 40  1  0
 36 41  1  0
 38 42  2  0
 39 43  2  0
 38 44  1  0
 39 44  1  0
 38 45  1  0
 40 45  1  0
 37 46  1  0
 39 46  1  0
 40 46  1  0
 49 51  1  0
 50 52  2  0
 49 53  2  0
 50 53  1  0
 51 54  2  0
 52 54  1  0
 47 57  1  0
 48 57  1  0
 53 58  1  0
 55 59  2  0
 56 60  2  0
 55 61  1  0
 56 61  1  0
 55 62  1  0
 57 62  1  0
 54 63  1  0
 56 63  1  0
 57 63  1  0
M  END
> <Source_Id>
D02387

> <Synonyms>
Cycloguanil pamoate (USAN)
 Cycloguanil embonate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cycloguanil pamoate (USAN)

> <Canonical_Smiles>
CC1(C)NC(=N)NC(=N)N1c2ccc(Cl)cc2.CC3(C)NC(=N)NC(=N)N3c4ccc(Cl)cc4.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)O)c5O

> <MMDid>
32206

> <Molecular_Formula>
C45H44Cl2N10O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
890.28223542

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  5  1  1  1
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  1
M  END
> <Source_Id>
D02388

> <Synonyms>
Levonordefrin (USP)
 Corbadrine (INN)
 Neo-cobefrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levonordefrin (USP)

> <Canonical_Smiles>
C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1

> <MMDid>
32207

> <Molecular_Formula>
C9H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.089544

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 12  1  0
  5 12  2  0
  2 13  1  0
 10 13  2  0
  9 14  1  0
 11 14  1  0
  6 15  2  0
 12 15  1  0
 13 16  1  0
  7 18  1  0
  9 18  1  0
 16 19  2  0
 17 19  1  0
  8 20  1  0
 10 20  1  0
 17 20  1  0
 14 21  1  0
 16 22  1  0
 17 23  2  0
 11 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D02389

> <Synonyms>
Primidolol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Primidolol (USAN/INN)

> <Canonical_Smiles>
CC1=CN(CCNCC(O)COc2ccccc2C)C(=O)N=C1O

> <MMDid>
32208

> <Molecular_Formula>
C17H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.168857

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Zn  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D02390

> <Synonyms>
Zinc gluconate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc gluconate (USP)

> <Canonical_Smiles>
[Zn+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
32209

> <Molecular_Formula>
C12H22O14Zn

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.0301066

$$$$

  SciTegic01210910592D

 55 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
 12 13  2  0
 14 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 23  2  1  1
 21 23  1  0
 24  3  1  1
 19 24  1  0
 25  4  1  1
 26  5  1  1
 27  6  1  1
 15 28  1  0
 20 28  2  0
 22 28  1  0
 16 29  2  0
 20 29  1  0
 17 30  2  0
 29 30  1  0
 19 31  1  0
 32 11  1  1
 23 33  1  0
 25 33  1  0
 26 34  1  0
 27 34  1  0
 31 35  1  0
 25 36  1  0
 26 37  1  0
 27 38  1  0
 35 39  1  0
 41  7  1  1
 21 41  1  0
 37 41  1  0
 42  8  1  1
 32 42  1  0
 36 42  1  0
 22 43  2  0
 30 43  1  0
 36 44  1  1
 40 44  2  0
  9 45  1  0
 10 45  1  0
 31 45  1  1
 33 46  2  0
 34 47  2  0
 35 48  1  1
 38 49  2  0
 40 50  1  0
 18 51  1  0
 41 51  1  0
 24 52  1  0
 39 52  1  0
 32 53  1  0
 38 53  1  0
 37 54  1  1
 39 54  1  1
 40 55  1  0
 42 55  1  0
M  END
> <Source_Id>
D02391

> <Synonyms>
Cethromycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cethromycin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)C(=O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@](C)(C[C@H](C)C(=O)[C@@H](C)[C@@H]3N=C(O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4

> <MMDid>
32210

> <Molecular_Formula>
C42H59N3O10

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
765.420047

$$$$

  SciTegic01210910592D

 82 91  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  2 18  1  0
  3 19  2  0
 20  4  1  1
  7 21  1  0
 11 21  1  0
  9 22  2  0
  5 23  2  0
  8 24  2  0
 25 10  1  1
 12 26  2  0
 16 27  2  0
 14 28  2  0
 15 29  2  0
 13 30  2  0
 31 17  1  1
  9 32  1  0
 10 33  1  0
 18 34  1  0
 21 34  2  0
 24 34  1  0
 18 35  2  0
 20 36  1  0
 22 37  1  0
 26 37  1  0
 32 38  2  0
 19 39  1  0
 27 40  1  0
 28 41  1  0
 29 42  1  0
 30 43  1  0
 36 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 31 48  1  0
 38 49  1  0
 33 50  1  0
 35 51  1  0
 39 52  2  0
 19 53  1  0
 40 53  2  0
 24 54  1  0
 35 54  1  0
 23 55  1  0
 44 55  2  0
 25 56  1  0
 41 56  2  0
 31 57  1  0
 42 57  2  0
 26 58  1  0
 48 58  2  0
 30 59  1  0
 45 59  2  0
 28 60  1  0
 46 60  2  0
 29 61  1  0
 47 61  2  0
 27 62  1  0
 49 62  2  0
 37 63  2  0
 38 63  1  0
 36 64  1  1
 43 64  2  0
 20 65  1  0
 32 66  1  0
 33 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 50 74  2  0
 51 75  2  0
 11 76  1  0
 50 76  1  0
 13 77  1  0
 45 77  1  0
 12 78  1  0
 48 78  1  0
 14 79  1  0
 46 79  1  0
 15 80  1  0
 47 80  1  0
 16 81  1  0
 49 81  1  0
 17 82  1  0
 51 82  1  0
M  END
> <Source_Id>
D02392

> <Synonyms>
Nosiheptide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nosiheptide (USAN/INN)

> <Canonical_Smiles>
C\C=C\1/N=C(O)[C@H](N=C(O)c2csc(n2)c3cc(O)c(nc3c4csc(n4)[C@H]5CSC(=O)c6[nH]c7cccc(COC(=O)C(O)C[C@H](N=C(O)c8csc1n8)c9nc(cs9)C(=N5)O)c7c6C)c%10nc(cs%10)C(=NC(=C)C(=N)O)O)[C@H](C)O

> <MMDid>
32211

> <Molecular_Formula>
C51H43N13O12S6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1221.147843

$$$$

  SciTegic01210910592D

 29 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D02394

> <Synonyms>
Ferrous gluconate (USP)
 Enterued (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferrous gluconate (USP)

> <Canonical_Smiles>
O.O.[Fe+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
32212

> <Molecular_Formula>
C12H26FeO16

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.0617048

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cu  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D02395

> <Synonyms>
Copper gluconate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Copper gluconate (USP)

> <Canonical_Smiles>
[Cu+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
32213

> <Molecular_Formula>
C12H22CuO14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.0305611

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 15  1  0
 11 15  2  0
  6 16  1  0
 12 16  2  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 17 19  2  0
 12 20  1  0
 18 20  2  0
 13 21  1  0
 15 21  1  0
 14 22  1  0
 16 22  1  0
  9 23  1  0
 13 23  1  0
 10 24  1  0
 14 24  1  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D02396

> <Synonyms>
Hexoprenaline sulfate (USAN)
 Delaprem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexoprenaline sulfate (USAN)

> <Canonical_Smiles>
OC(CNCCCCCCNCC(O)c1ccc(O)c(O)c1)c2ccc(O)c(O)c2.OS(=O)(=O)O

> <MMDid>
32214

> <Molecular_Formula>
C22H34N2O10S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.193419

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  1  1
 16 19  2  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
M  END
> <Source_Id>
D02397

> <Synonyms>
L-Arginine L-Glutamate hydrate (JAN)
 Arginine glutamate (USAN)
 Modumate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Arginine L-Glutamate hydrate (JAN)

> <Canonical_Smiles>
N[C@H](CCCNC(=N)N)C(=O)O.N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
32215

> <Molecular_Formula>
C11H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.164835

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  5 17  2  0
 15 17  1  0
 18  8  1  1
 17 18  1  0
 19  4  1  1
 18 19  1  0
 20  6  1  1
 19 20  1  0
  7 21  1  0
 23  1  1  1
  9 23  1  0
 20 23  1  0
 21 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 22 26  1  0
 22 27  2  0
 16 31  1  0
 22 31  1  0
 21 32  1  1
 28 33  1  0
 29 33  1  0
 30 33  2  0
 32 33  1  0
M  CHG  4  28  -1  29  -1  34   1  35   1
M  END
> <Source_Id>
D02398

> <Synonyms>
Estramustine phosphate sodium (USAN)
 Emcyt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estramustine phosphate sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].C[C@]12CC[C@@H]3[C@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@H]1CC[C@H]2OP(=O)([O-])[O-]

> <MMDid>
32216

> <Molecular_Formula>
C23H30Cl2NNa2O6P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.09832142

$$$$

  SciTegic01210910592D

 77 84  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  1
 12  5  1  1
 13  6  1  1
 14  7  1  1
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
  8 29  1  0
 15 29  1  0
  9 30  1  0
 17 30  1  0
 10 31  1  0
 16 31  1  0
 11 32  1  0
 19 32  1  0
 12 33  1  0
 18 33  1  0
 13 34  1  0
 21 34  1  0
 14 35  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
 15 50  1  1
 16 51  1  1
 17 52  1  1
 18 53  1  1
 19 54  1  1
 20 55  1  1
 21 56  1  1
 22 57  1  1
 23 58  1  1
 24 59  1  1
 25 60  1  1
 26 61  1  1
 27 62  1  1
 28 63  1  1
  8 64  1  0
 36 64  1  1
 10 65  1  0
 37 65  1  1
  9 66  1  0
 38 66  1  1
 12 67  1  0
 39 67  1  1
 11 68  1  0
 40 68  1  1
 14 69  1  0
 41 69  1  1
 13 70  1  0
 42 70  1  1
 29 71  1  1
 37 71  1  0
 30 72  1  1
 36 72  1  0
 31 73  1  1
 39 73  1  0
 32 74  1  1
 38 74  1  0
 33 75  1  1
 41 75  1  0
 34 76  1  1
 40 76  1  0
 35 77  1  1
 42 77  1  0
M  END
> <Source_Id>
D02401

> <Synonyms>
Betadex (NF/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betadex (NF/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]3CO)O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]4CO)O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]5CO)O[C@@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]6CO)O[C@@H]7[C@@H](O
)[C@H](O)[C@@H](O[C@H]7CO)O[C@@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]8CO)O[C@@H]1[C@@H](O)[C@@H]2O

> <MMDid>
32217

> <Molecular_Formula>
C42H70O35

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1134.369775

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  7  2  0
  6  8  2  0
  2  9  1  0
  3  9  1  0
  6 10  1  0
  5 11  1  0
 10 11  2  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
  9 17  1  0
 12 17  1  0
 14 18  2  0
 15 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
M  END
> <Source_Id>
D02404

> <Synonyms>
Procaterol hydrochloride (USAN)
 Pro-Air (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procaterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC(NC(C)C)C(O)c1ccc(O)c2nc(O)ccc12

> <MMDid>
32218

> <Molecular_Formula>
C16H23ClN2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.13972071

$$$$

  SciTegic01210910592D

 66 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 33  2  0
 31 33  1  0
 32 34  1  0
 35 37  1  0
 35 38  1  0
 36 39  1  1
 25 40  1  0
 26 40  1  0
 36 40  1  0
 34 41  2  0
 35 41  1  1
 36 42  1  0
 37 42  1  0
 38 42  1  0
 34 43  1  0
 37 44  2  0
 39 45  2  0
 39 46  1  0
 32 47  1  0
 33 47  1  0
 38 48  1  1
 40 48  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 50 54  1  0
 51 55  1  0
 52 56  2  0
 53 57  1  0
 54 58  2  0
 59 60  1  0
 55 63  2  0
 56 63  1  0
 61 63  1  0
 57 64  2  0
 58 64  1  0
 62 64  1  0
 59 65  1  0
 61 65  1  0
 60 66  1  0
 62 66  1  0
M  END
> <Source_Id>
D02405

> <Synonyms>
Penicillin V benzathine (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penicillin V benzathine (USP)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O.CC4(C)S[C@H]5[C@@H](N=C(O)COc6ccccc6)C(=O)N5[C@@H]4C(=O)O.C(CNCc7ccccc7)NCc8ccccc8

> <MMDid>
32219

> <Molecular_Formula>
C48H56N6O10S2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.349936

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  6  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  8 12  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  1
  5 20  1  0
 13 21  1  1
 15 21  2  0
 11 22  1  0
 20 23  2  0
 22 23  1  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 10 25  1  0
 15 26  1  0
 16 27  2  0
 18 28  2  0
 18 29  1  0
  6 30  1  0
 11 30  1  0
  7 31  1  0
 17 31  1  1
M  END
> <Source_Id>
D02406

> <Synonyms>
Cefatrizine (USAN)
 CFT

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefatrizine (USAN)

> <Canonical_Smiles>
N[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnn[nH]3)O)c4ccc(O)cc4

> <MMDid>
32220

> <Molecular_Formula>
C18H18N6O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.078011

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  7  1  0
  2  8  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 10 12  2  0
  3 13  1  0
 10 13  1  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 15  1  0
 11 16  1  0
M  END
> <Source_Id>
D02407

> <Synonyms>
Lidamidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lidamidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNC(=N)NC(=Nc1c(C)cccc1C)O

> <MMDid>
32221

> <Molecular_Formula>
C11H17ClN4O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.10908871

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  5  1  0
  3  5  1  0
  5  4  1  1
  3  6  1  0
  6  7  1  1
  2  8  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
  4 14  1  0
 11 14  1  0
 12 14  1  0
 13 14  2  0
M  END
> <Source_Id>
D02410

> <Synonyms>
Selfotel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selfotel (USAN/INN)

> <Canonical_Smiles>
OC(=O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1

> <MMDid>
32222

> <Molecular_Formula>
C7H14NO5P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.060961

$$$$

  SciTegic01210910592D

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   8  -1   9   1
M  END
> <Source_Id>
D02411

> <Synonyms>
Potassium sorbate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium sorbate (NF)

> <Canonical_Smiles>
[K+].C\C=C\C=C\C(=O)[O-]

> <MMDid>
32223

> <Molecular_Formula>
C6H7KO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.0083119

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 19 20  2  0
 17 21  1  0
 19 21  1  0
 20 22  1  0
 17 23  1  1
 18 24  2  0
 19 25  1  0
 20 26  1  0
 22 27  2  0
 16 28  1  0
 18 28  1  0
 21 29  1  1
 22 29  1  0
M  END
> <Source_Id>
D02412

> <Synonyms>
Ascorbyl palmitate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ascorbyl palmitate (NF)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC(=O)C(=C1O)O

> <MMDid>
32224

> <Molecular_Formula>
C22H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.261755

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  2  0
  9 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 19 20  1  0
 17 21  2  0
 20 21  1  0
 19 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D02414

> <Synonyms>
Oxyquinoline sulfate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyquinoline sulfate (NF)

> <Canonical_Smiles>
Oc1cccc2cccnc12.Oc3cccc4cccnc34.OS(=O)(=O)O

> <MMDid>
32225

> <Molecular_Formula>
C18H16N2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.072909

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 12  2  0
  8 12  1  0
 11 13  2  0
  9 14  1  0
 12 15  1  0
 14 16  2  0
 13 18  1  0
 16 18  1  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  1
  1 25  1  0
  2 25  1  0
 19 25  1  0
 10 26  2  0
 16 26  1  0
 11 27  1  0
 14 27  1  0
 15 28  1  1
 20 28  2  0
 17 29  1  1
 21 29  2  0
 19 30  1  0
 22 30  1  0
 23 30  1  0
 18 31  2  0
 20 32  1  0
 21 33  1  0
 22 34  2  0
 24 35  2  0
 24 36  1  0
 23 37  1  1
 25 37  1  0
M  CHG  2  32  -1  38   1
M  END
> <Source_Id>
D02415

> <Synonyms>
Apalcillin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apalcillin sodium (USAN)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C(O)[C@H](N=C([O-])C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32226

> <Molecular_Formula>
C25H22N5NaO6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.118851

$$$$

  SciTegic01210910592D

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <Source_Id>
D02416
D02859

> <Synonyms>
Aluminum hydroxide, dried (JP15/USP)
 ALterna GEL (TN)
Aluminum hydroxide (USP)
 Dialume (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Aluminum hydroxide, dried (JP15/USP)

> <Canonical_Smiles>
[OH-].[OH-].[OH-].[Al+3]

> <MMDid>
32227

> <Molecular_Formula>
AlH3O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.98975844

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
 14 15  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 20 12  1  1
 16 20  1  0
 21 13  1  1
 17 21  1  0
 16 22  1  0
 17 22  1  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 14 25  1  0
  1 26  1  0
 15 26  1  0
 20 26  1  0
 21 26  1  0
 23 27  2  0
 24 28  1  0
 22 29  1  1
 23 29  1  0
M  CHG  2  26   1  30  -1
M  END
> <Source_Id>
D02417

> <Synonyms>
Flutropium bromide (JAN)
 Flutropium bromide monohydrate
 Flubron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutropium bromide (JAN)

> <Canonical_Smiles>
O.[Br-].C[N+]1(CCF)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
32228

> <Molecular_Formula>
C24H31BrFNO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.1420498

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
 15  1  1  1
  7 15  1  0
 11 15  1  0
 13 15  1  0
  2 16  1  0
 14 16  2  0
  3 17  1  0
  8 17  1  0
 13 17  1  1
  4 18  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 10 20  1  0
 14 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
M  END
> <Source_Id>
D02418

> <Synonyms>
Physostigmine salicylate (JAN/USP)
 Antilirium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Physostigmine salicylate (JAN/USP)

> <Canonical_Smiles>
CN=C(O)Oc1ccc2N(C)[C@@H]3N(C)CC[C@@]3(C)c2c1.OC(=O)c4ccccc4O

> <MMDid>
32229

> <Molecular_Formula>
C22H27N3O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.195072

$$$$

  SciTegic01210910592D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
 20 21  1  0
 25  1  1  1
 22 25  1  0
 26  2  1  1
 16 26  1  0
 27  3  1  1
 28  4  1  1
 29  5  1  1
  6 30  1  0
 31 20  1  1
 22 31  1  0
 18 32  1  0
 27 32  1  0
 17 33  1  0
 25 33  1  0
 23 34  1  0
 23 35  1  0
 19 36  1  0
 24 37  1  0
 38 39  1  0
 28 40  1  0
 38 40  1  0
 31 41  1  0
 34 42  1  0
 41 42  1  0
 29 43  1  0
 39 44  1  0
 45  7  1  1
 24 45  1  0
 43 45  1  0
  8 46  1  0
  9 46  1  0
 32 46  1  1
 10 47  1  0
 11 47  1  0
 38 47  1  1
 21 48  2  0
 30 49  2  0
 35 50  2  0
 39 51  1  1
 43 52  1  1
 45 53  1  0
 12 54  1  0
 42 54  1  1
 26 55  1  0
 35 55  1  0
 27 56  1  0
 36 56  1  0
 29 57  1  0
 37 57  1  0
 28 58  1  0
 44 58  1  0
 30 59  1  0
 34 59  1  1
 33 60  1  1
 36 60  1  1
 37 61  1  1
 40 61  1  1
 41 62  1  1
 44 62  1  1
M  END
> <Source_Id>
D02420

> <Synonyms>
Acetylspiramycin (JP15)
 Spiramycin II
 Acetylspiramycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylspiramycin (JP15)

> <Canonical_Smiles>
CO[C@@H]1[C@H](CC(=O)O[C@@H](C)C\C=C\C=C\[C@@H](O[C@@H]2CC[C@H]([C@@H](C)O2)N(C)C)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@H]3O[C@@H](C)[C@H](O[C@@H]4C[C@@](C)(O)[C@H](O)[C@@H](C)O4)[C@H]([C@@H]3O)N(C)C)OC(=O)
C

> <MMDid>
32230

> <Molecular_Formula>
C45H76N2O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.524573

$$$$

  SciTegic01210910592D

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4 13  1  0
  5 13  2  0
 10 13  1  0
 11 13  1  0
  6 14  1  0
  7 14  2  0
 10 14  1  0
 12 14  1  0
  8 15  1  0
  9 15  2  0
 11 15  1  0
 12 15  1  0
M  CHG  6   1   1   2   1   3   1   4  -1   6  -1   8  -1
M  END
> <Source_Id>
D02423

> <Synonyms>
Sodium trimetaphosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium trimetaphosphate (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[O-]P1(=O)OP(=O)([O-])OP(=O)([O-])O1

> <MMDid>
32231

> <Molecular_Formula>
Na3O9P3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.844831

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
 11 15  1  0
 10 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D02424

> <Synonyms>
Glyprothiazol (INN)
 IPTD

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glyprothiazol (INN)

> <Canonical_Smiles>
CC(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1

> <MMDid>
32232

> <Molecular_Formula>
C11H14N4O2S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.055818

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  9 12  1  0
  8 13  1  0
 11 13  2  0
 11 14  1  0
 11 15  1  0
 10 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D02425

> <Synonyms>
Carbutamide (INN)
 Invenol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbutamide (INN)

> <Canonical_Smiles>
CCCCN=C(O)NS(=O)(=O)c1ccc(N)cc1

> <MMDid>
32233

> <Molecular_Formula>
C11H17N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.099063

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  7 11  2  0
  8 11  1  0
  5 12  1  0
  6 12  1  0
  9 13  2  0
 10 13  1  0
 12 15  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 13 20  1  0
 16 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D02426

> <Synonyms>
Glycyclamide (INN)
 Tolcyclamide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycyclamide (INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=NC2CCCCC2)O

> <MMDid>
32234

> <Molecular_Formula>
C14H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.119464

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 11  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  2 17  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
 10 18  1  0
 15 18  1  0
 17 18  1  0
 14 19  1  0
 16 19  2  0
 16 20  1  0
 15 21  1  0
 16 22  1  0
 12 25  1  0
 20 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D02427

> <Synonyms>
Glibornuride (USAN/INN)
 Glutril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glibornuride (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=NC2C(O)C3(C)CCC2C3(C)C)O

> <MMDid>
32235

> <Molecular_Formula>
C18H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.161329

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
 14 16  1  0
  6 17  1  0
  7 17  1  0
 12 18  2  0
 13 18  1  0
  8 19  2  0
  9 20  2  0
 19 20  1  0
 19 21  1  0
 15 23  1  0
 21 23  2  0
 17 24  1  0
 22 24  2  0
 22 25  1  0
 21 26  1  0
 22 27  1  0
  1 30  1  0
 20 30  1  0
 18 31  1  0
 25 31  1  0
 28 31  2  0
 29 31  2  0
M  END
> <Source_Id>
D02428

> <Synonyms>
Glisentide (INN)
 Glypentide
 Staticum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glisentide (INN)

> <Canonical_Smiles>
COc1ccccc1C(=NCCc2ccc(cc2)S(=O)(=O)NC(=NC3CCCC3)O)O

> <MMDid>
32236

> <Molecular_Formula>
C22H27N3O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.167143

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 14  1  0
 13 14  2  0
  7 15  2  0
  8 15  1  0
 11 15  1  0
  5 16  1  0
  6 16  1  0
  9 17  2  0
 10 17  1  0
 13 18  1  0
 18 19  1  0
 12 21  1  0
 19 21  1  0
 16 22  1  0
 20 22  2  0
 18 23  2  0
 20 24  1  0
 19 25  2  0
 20 26  1  0
 14 29  1  0
 23 29  1  0
 17 30  1  0
 24 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
D02429

> <Synonyms>
Glisolamide (INN)
 Glysolamide
 Diabenor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glisolamide (INN)

> <Canonical_Smiles>
Cc1onc(c1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=NC3CCCCC3)O

> <MMDid>
32237

> <Molecular_Formula>
C20H26N4O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.162392

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 15 16  1  0
  9 18  2  0
 10 18  1  0
 15 18  1  0
  7 19  1  0
  8 19  1  0
 11 20  1  0
 17 20  2  0
 12 21  2  0
 13 21  1  0
 17 22  1  0
 14 23  1  0
 22 23  2  0
 22 24  1  0
  1 27  1  0
  2 27  1  0
 23 27  1  0
 25 27  1  0
 19 28  1  0
 26 28  2  0
 26 29  1  0
 16 30  1  0
 24 30  1  0
 25 30  1  0
 24 31  2  0
 25 32  2  0
 26 33  1  0
  3 36  1  0
 20 36  1  0
 21 37  1  0
 29 37  1  0
 34 37  2  0
 35 37  2  0
M  END
> <Source_Id>
D02430

> <Synonyms>
Gliquidone (INN)
 Glurenorm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gliquidone (INN)

> <Canonical_Smiles>
COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=NC4CCCCC4)O)C(=O)C2(C)C

> <MMDid>
32238

> <Molecular_Formula>
C27H33N3O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.209008

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  1 16  1  0
  2 16  1  0
 11 16  1  0
  3 17  1  0
  5 18  2  0
  6 18  1  0
 12 18  1  0
 11 19  1  0
 14 19  2  0
 15 19  1  0
  7 20  1  0
 13 20  2  0
  8 21  2  0
  9 21  1  0
 13 22  1  0
 17 22  1  0
 10 23  1  0
 22 23  2  0
 12 24  1  0
 20 26  1  0
 14 27  1  0
 25 27  2  0
 15 28  2  0
 25 28  1  0
 17 29  1  0
 24 29  2  0
 25 30  1  0
 24 31  1  0
  4 34  1  0
 23 34  1  0
 21 35  1  0
 30 35  1  0
 32 35  2  0
 33 35  2  0
M  END
> <Source_Id>
D02431

> <Synonyms>
Gliflumide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gliflumide (USAN)

> <Canonical_Smiles>
COc1ccc(F)cc1C(C)N=C(O)Cc2ccc(cc2)S(=O)(=O)Nc3ncc(CC(C)C)cn3

> <MMDid>
32239

> <Molecular_Formula>
C25H29FN4O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.1893552

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  7  1  0
  5  8  2  0
  6  9  2  0
  1 15  1  0
  2 15  1  0
 10 15  1  0
  4 16  2  0
  5 16  1  0
 11 16  1  0
 10 17  1  0
 13 17  2  0
 14 17  1  0
  6 18  1  0
 12 18  2  0
  7 19  2  0
  8 19  1  0
 12 20  1  0
  9 21  1  0
 20 21  2  0
 11 22  1  0
 18 24  1  0
 13 25  1  0
 23 25  2  0
 14 26  2  0
 23 26  1  0
 20 27  1  0
 22 27  1  0
 23 28  1  0
 22 29  2  0
  3 32  1  0
 21 32  1  0
 19 33  1  0
 28 33  1  0
 30 33  2  0
 31 33  2  0
M  CHG  2  27  -1  34   1
M  END
> <Source_Id>
D02432

> <Synonyms>
Glicetanile sodium (USAN)
 Glydanile

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glicetanile sodium (USAN)

> <Canonical_Smiles>
[Na+].COc1ccc(Cl)cc1[N-]C(=O)Cc2ccc(cc2)S(=O)(=O)Nc3ncc(CC(C)C)cn3

> <MMDid>
32240

> <Molecular_Formula>
C23H24ClN4NaO4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.11044971

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  2  0
  8 10  1  0
 14  3  1  1
 13 14  1  0
  8 15  1  0
 11 15  1  0
 14 15  1  0
  5 16  1  0
 12 16  2  0
  7 17  1  0
 12 18  1  0
 17 18  2  0
  6 19  1  0
 18 19  1  0
 20 11  1  1
 17 21  1  0
 20 21  1  0
  9 22  1  0
 19 22  2  0
 10 23  1  0
 13 23  1  0
 20 23  1  0
 21 24  1  1
  4 25  1  0
 16 25  1  0
M  END
> <Source_Id>
D02433

> <Synonyms>
Optochin hydrochloride
 Ethylhydrocupreine hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Optochin hydrochloride

> <Canonical_Smiles>
Cl.CCOc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@H]4CC)c2c1

> <MMDid>
32241

> <Molecular_Formula>
C21H29ClN2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.19175571

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  3 11  2  0
  9 12  1  0
  8 13  2  0
 11 13  1  0
 11 14  1  0
 10 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D02434
DB00891

> <Synonyms>
Sulfapyridine (USP/INN)
 Sulfapyridine (TN)
Sulfapyridine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sulfapyridine (USP/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2

> <MMDid>
32242

> <Molecular_Formula>
C11H11N3O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.057198

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  1  8  1  0
  6  8  1  0
  2  9  2  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  9 12  1  0
  7 13  1  0
 11 13  2  0
  8 14  2  0
 11 14  1  0
 11 15  1  0
 10 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D02435
DB01581

> <Synonyms>
Sulfamerazine (INN)
Sulfamerazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sulfamerazine (INN)

> <Canonical_Smiles>
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1

> <MMDid>
32243

> <Molecular_Formula>
C11H12N4O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.068097

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  2  0
  2  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
 10 13  1  0
  8 14  1  0
 12 14  2  0
  9 15  2  0
 12 15  1  0
 12 16  1  0
 11 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D02436
DB01582

> <Synonyms>
Sulfamethazine (USP)
 Sulfadimidine (INN)
 Sulfamezathine (TN)
Sulfamethazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sulfamethazine (USP)

> <Canonical_Smiles>
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1

> <MMDid>
32244

> <Molecular_Formula>
C12H14N4O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.083747

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  8  1  0
  7  9  2  0
  7 10  1  0
  7 11  1  0
  6 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  2  0
M  END
> <Source_Id>
D02437

> <Synonyms>
Sulfaguanidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfaguanidine (INN)

> <Canonical_Smiles>
NC(=N)NS(=O)(=O)c1ccc(N)cc1

> <MMDid>
32245

> <Molecular_Formula>
C7H10N4O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.052447

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  9 11  2  0
 10 11  1  0
  4 12  2  0
  9 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 14 21  1  0
 17 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D02438

> <Synonyms>
Xyloylsulfamine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xyloylsulfamine

> <Canonical_Smiles>
Cc1ccc(cc1C)C(=O)NS(=O)(=O)c2ccc(N)cc2

> <MMDid>
32246

> <Molecular_Formula>
C15H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.088164

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
 10 15  1  0
  1 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D02439

> <Synonyms>
Sulfamethoxypyridazine (INN)
 Lederkyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfamethoxypyridazine (INN)

> <Canonical_Smiles>
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1

> <MMDid>
32247

> <Molecular_Formula>
C11H12N4O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.063012

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  7  8  2  0
  7 11  1  0
  9 11  2  0
  2 14  1  0
  6 14  1  0
  8 15  1  0
  9 15  1  0
  9 16  1  0
 10 16  1  0
 12 16  2  0
 13 16  2  0
M  END
> <Source_Id>
D02441
DB00311

> <Synonyms>
Ethoxzolamide
 Cardrase (TN)
Ethoxzolamide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ethoxzolamide

> <Canonical_Smiles>
CCOc1ccc2nc(sc2c1)S(=O)(=O)N

> <MMDid>
32248

> <Molecular_Formula>
C9H10N2O3S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.013285

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
M  CHG  2   8  -1  12   1
M  END
> <Source_Id>
D02443

> <Synonyms>
Sodium cyclamate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium cyclamate (INN)

> <Canonical_Smiles>
[Na+].[O-]S(=O)(=O)NC1CCCCC1

> <MMDid>
32249

> <Molecular_Formula>
C6H12NNaO3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.04356

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  3   8  -1  19  -1  23   2
M  END
> <Source_Id>
D02444

> <Synonyms>
Calcium cyclamate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium cyclamate

> <Canonical_Smiles>
[Ca+2].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC2CCCCC2

> <MMDid>
32250

> <Molecular_Formula>
C12H24CaN2O6S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.0701712

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  8  9  1  0
  7 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
M  CHG  2   9  -1  13   1
M  END
> <Source_Id>
D02445

> <Synonyms>
Tosylchloramide sodium (INN)
 Chloramine T

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tosylchloramide sodium (INN)

> <Canonical_Smiles>
[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl

> <MMDid>
32251

> <Molecular_Formula>
C7H7ClNNaO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.97837271

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
  7 12  2  0
  6 15  1  0
 10 15  1  0
 13 15  2  0
 14 15  2  0
M  END
> <Source_Id>
D02446

> <Synonyms>
Halazone (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halazone (USP/INN)

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl

> <MMDid>
32252

> <Molecular_Formula>
C7H5Cl2NO4S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.93163542

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  8  2  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  1  0
 13 16  1  0
 11 17  2  0
 12 18  2  0
 12 19  1  0
  8 22  1  0
 13 22  1  0
 10 23  1  0
 16 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D02447

> <Synonyms>
Succinylsulfathiazole
 Succinylsulfathiazole monohydrate
 Sulfasuxidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Succinylsulfathiazole

> <Canonical_Smiles>
O.OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2

> <MMDid>
32253

> <Molecular_Formula>
C13H15N3O6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.040229

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7 10  1  0
  9 10  1  0
 10 11  2  0
  8 13  1  0
 11 14  1  0
 12 15  2  0
  9 16  2  0
 12 16  1  0
 11 17  1  0
 12 17  1  0
 20 22  1  0
 21 23  2  0
 20 25  2  0
 21 25  1  0
 22 26  2  0
 23 26  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 24 31  2  0
 28 31  1  0
 24 32  1  0
 29 32  2  0
 28 33  1  0
 18 36  1  0
 27 36  1  0
 19 37  1  0
 29 37  1  0
 26 38  1  0
 33 38  1  0
 34 38  2  0
 35 38  2  0
M  END
> <Source_Id>
D02448

> <Synonyms>
Pyrimethamine - sulfadoxine mixt
 Fansidar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrimethamine - sulfadoxine mixt

> <Canonical_Smiles>
CCC1=NC(=N)NC(=C1c2ccc(Cl)cc2)N.COc3ncnc(NS(=O)(=O)c4ccc(N)cc4)c3OC

> <MMDid>
32254

> <Molecular_Formula>
C24H27ClN8O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.15645071

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7 11  1  0
  9 12  2  0
 10 13  2  0
 12 13  1  0
 10 14  1  0
  9 17  1  0
 10 17  1  0
  8 18  1  0
 14 18  1  0
 15 18  2  0
 16 18  2  0
M  END
> <Source_Id>
D02449

> <Synonyms>
Sulfaethidole (INN)
 Sul-Spansion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfaethidole (INN)

> <Canonical_Smiles>
CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1

> <MMDid>
32255

> <Molecular_Formula>
C10H12N4O2S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.040168

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
  8 14  2  0
 11 14  1  0
  8 15  1  0
 12 15  2  0
 11 16  1  0
  2 19  1  0
 12 19  1  0
 10 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
D02450

> <Synonyms>
Sulfametomidine (JAN)
 Sulfametomidine monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfametomidine (JAN)

> <Canonical_Smiles>
O.COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1

> <MMDid>
32256

> <Molecular_Formula>
C12H16N4O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.089227

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  1  0
 12 14  1  0
  8 15  3  0
  9 16  1  0
 10 16  2  0
 10 17  1  0
 13 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D02451

> <Synonyms>
Fadrozole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fadrozole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.N#Cc1ccc(cc1)C2CCCc3cncn23

> <MMDid>
32257

> <Molecular_Formula>
C14H14ClN3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.08762471

$$$$

  SciTegic01210910592D

108116  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  1
 12  5  1  1
 13  6  1  1
 14  7  1  1
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
  8 29  1  0
 15 29  1  0
  9 30  1  0
 17 30  1  0
 10 31  1  0
 16 31  1  0
 11 32  1  0
 19 32  1  0
 12 33  1  0
 18 33  1  0
 13 34  1  0
 21 34  1  0
 14 35  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
 15 50  1  1
 16 51  1  1
 17 52  1  1
 18 53  1  1
 19 54  1  1
 20 55  1  1
 21 56  1  1
 22 57  1  1
 23 58  1  1
 24 59  1  1
 25 60  1  1
 26 61  1  1
 27 62  1  1
 28 63  1  1
  8 64  1  0
 36 64  1  1
 10 65  1  0
 37 65  1  1
  9 66  1  0
 38 66  1  1
 12 67  1  0
 39 67  1  1
 11 68  1  0
 40 68  1  1
 14 69  1  0
 41 69  1  1
 13 70  1  0
 42 70  1  1
 29 71  1  1
 37 71  1  0
 30 72  1  1
 36 72  1  0
 31 73  1  1
 39 73  1  0
 32 74  1  1
 38 74  1  0
 33 75  1  1
 41 75  1  0
 34 76  1  1
 40 76  1  0
 35 77  1  1
 42 77  1  0
 78 79  2  0
 78 80  1  0
 81 82  2  0
 79 83  1  0
 80 84  2  0
 81 85  1  0
 82 86  1  0
 87 89  1  0
 88 90  1  0
 87 93  1  0
 88 93  1  0
 93 91  1  1
 83 94  2  0
 84 94  1  0
 92 94  1  0
 89 95  1  0
 90 95  1  0
 85 96  2  0
 86 97  2  0
 96 97  1  0
 95 98  1  0
 96 99  1  0
100101  2  0
100102  1  0
 91103  1  0
100103  1  0
 98104  2  0
 99105  2  0
 92106  1  0
 99106  1  0
 97107  1  0
 98107  1  0
M  END
> <Source_Id>
D02452

> <Synonyms>
Benexate hydrochloride betadex (JAN)
 Ulgut (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benexate hydrochloride betadex (JAN)

> <Canonical_Smiles>
Cl.NC(=N)NCC1CCC(CC1)C(=O)Oc2ccccc2C(=O)OCc3ccccc3.OC[C@@H]4O[C@H]5O[C@H]6[C@H](CO)O[C@@H](O[C@H]7[C@H](CO)O[C@@H](O[C@H]8[C@H](CO)O[C@@H](O[C@H]9[C@H](CO)O[C@@H](O[C@H]%10[C@H](CO)O[C@@H](O[C@H]%11[C
@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]%11O)[C@@H](O)[C@@H]%10O)[C@@H](O)[C@@H]9O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O

> <MMDid>
32258

> <Molecular_Formula>
C65H98ClN3O39

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
3

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1579.54660971

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  4  6  1  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  6 19  1  0
 12 19  1  0
 15 19  2  0
 16 19  2  0
  7 20  1  0
 14 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
D02453

> <Synonyms>
Flumethiazide (INN)
 Ademol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumethiazide (INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N=CNS2(=O)=O

> <MMDid>
32259

> <Molecular_Formula>
C8H6F3N3O4S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.9751836

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 11 15  1  0
 14 16  1  0
 12 17  1  0
 15 17  1  0
 16 18  2  0
 13 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D02454

> <Synonyms>
Hexylcaine hydrochloride
 Cyclaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexylcaine hydrochloride

> <Canonical_Smiles>
Cl.CC(CNC1CCCCC1)OC(=O)c2ccccc2

> <MMDid>
32260

> <Molecular_Formula>
C16H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.14955671

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  5  8  1  0
  3  9  1  0
  4 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  1 14  1  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 14 17  1  0
 16 18  2  0
 13 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D02455

> <Synonyms>
Piperocaine hydrochloride
 Methycaine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperocaine hydrochloride

> <Canonical_Smiles>
Cl.CC1CCCCN1CCCOC(=O)c2ccccc2

> <MMDid>
32261

> <Molecular_Formula>
C16H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.14955671

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  4  6  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
  3 13  2  0
  8 13  1  0
  3 14  1  0
  9 15  2  0
  9 16  1  0
M  END
> <Source_Id>
D02457

> <Synonyms>
Acetrizoic acid

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetrizoic acid

> <Canonical_Smiles>
CC(=Nc1c(I)cc(I)c(C(=O)O)c1I)O

> <MMDid>
32262

> <Molecular_Formula>
C9H6I3NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.748173

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  8 11  1  0
M  CHG  2   9  -1  12   1
M  END
> <Source_Id>
D02458

> <Synonyms>
Methylparaben sodium (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylparaben sodium (NF)

> <Canonical_Smiles>
[Na+].COC(=O)c1ccc([O-])cc1

> <MMDid>
32263

> <Molecular_Formula>
C8H7NaO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.02929

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  5  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
  7 13  1  0
 10 13  1  0
M  CHG  2  11  -1  14   1
M  END
> <Source_Id>
D02459

> <Synonyms>
Propylparaben sodium (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propylparaben sodium (NF)

> <Canonical_Smiles>
[Na+].CCCOC(=O)c1ccc([O-])cc1

> <MMDid>
32264

> <Molecular_Formula>
C10H11NaO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.06059

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  9  1  1  1
  4  9  1  0
 10  2  1  1
  5 10  1  0
  6 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
 11 14  1  0
 12 15  1  0
 14 17  2  0
  9 18  1  0
 10 18  1  0
 17 18  1  0
 14 19  1  0
 13 22  1  0
 16 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D02460

> <Synonyms>
Clopamide (USAN/INN)
 Aquex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopamide (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)N1N=C(O)c2ccc(c(Cl)c2)S(=O)(=O)N

> <MMDid>
32265

> <Molecular_Formula>
C14H20ClN3O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.09139071

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
 24 26  1  0
 25 27  1  0
 28 30  1  0
 29 31  2  0
 32 33  1  0
 28 34  2  0
 29 34  1  0
 30 35  2  0
 31 35  1  0
 34 36  1  0
 35 37  1  0
 26 38  1  0
 27 38  1  0
 32 38  1  0
 36 39  2  0
 33 40  1  0
 36 40  1  0
M  END
> <Source_Id>
D02461

> <Synonyms>
Penicillin G procaine (USP)
 Duracillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penicillin G procaine (USP)

> <Canonical_Smiles>
O.CCN(CC)CCOC(=O)c1ccc(N)cc1.CC2(C)S[C@H]3[C@@H](N=C(O)Cc4ccccc4)C(=O)N3[C@@H]2C(=O)O

> <MMDid>
32266

> <Molecular_Formula>
C29H40N4O7S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.261772

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
 10 12  1  0
  8 13  1  0
 10 14  2  0
 11 15  2  0
 14 15  1  0
 11 16  1  0
 10 19  1  0
 11 19  1  0
  9 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
D02462

> <Synonyms>
Glybuthiazol (INN)
 Glybuthiazole

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glybuthiazol (INN)

> <Canonical_Smiles>
CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1

> <MMDid>
32267

> <Molecular_Formula>
C12H16N4O2S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.071468

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  3  7  1  0
  4 11  1  0
  9 11  1  0
  5 12  1  0
  6 12  1  0
  8 13  2  0
 10 14  2  0
  8 15  1  0
 13 16  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 16 19  2  0
 17 19  1  0
 14 20  1  0
 15 21  1  0
  1 22  1  0
 11 22  1  1
  7 23  1  0
  9 23  1  0
 17 23  1  0
 10 24  1  0
 12 24  1  0
 16 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
  2 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D02463

> <Synonyms>
Balofloxacin hydrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Balofloxacin hydrate (JAN)

> <Canonical_Smiles>
O.O.CN[C@H]1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O

> <MMDid>
32268

> <Molecular_Formula>
C20H28FN3O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.1962152

$$$$

  SciTegic01210910592D

 90 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  2  0
  6 16  1  0
  2 25  1  0
 23 25  1  0
 26  3  1  1
 10 27  2  0
 11 27  1  0
 12 28  2  0
 13 28  1  0
  8 29  1  0
 17 29  2  0
 14 30  1  0
 18 30  2  0
 19 31  1  0
 24 31  1  0
  9 32  2  0
 17 32  1  0
 21 33  1  0
 27 33  1  0
 20 34  1  0
 35 19  1  1
 15 36  1  0
 22 37  1  0
 20 38  1  0
 21 39  2  0
 29 39  1  0
 18 40  1  0
 36 40  2  0
 22 41  1  0
 26 42  1  0
 37 43  1  0
 25 46  1  0
 45 46  1  0
 30 47  1  0
 44 48  1  0
 47 48  1  0
 28 49  1  0
 34 50  1  0
 35 51  1  0
 38 52  1  0
 44 53  1  0
 45 54  1  1
 42 55  1  0
 43 56  1  0
 41 57  2  0
 34 58  1  1
 49 58  1  0
 42 59  1  0
 50 59  2  0
 43 60  1  1
 53 60  2  0
 44 61  1  0
 51 61  2  0
 52 62  1  0
 54 62  2  0
 33 63  2  0
 24 64  1  0
 35 64  1  0
 55 64  1  0
 23 65  1  0
 45 65  1  0
 56 65  1  0
 26 66  1  0
 31 67  1  1
 36 68  1  0
 37 69  1  1
 38 70  1  1
 41 71  1  0
 46 72  1  1
 47 73  1  1
 48 74  1  1
 49 75  2  0
 50 76  1  0
 51 77  1  0
 52 78  1  0
 53 79  1  0
 54 80  1  0
 55 81  2  0
 56 82  2  0
 16 86  1  0
 32 86  1  0
 39 87  1  0
 63 87  1  0
 40 88  1  0
 83 89  1  0
 84 89  2  0
 85 89  2  0
 88 89  1  0
M  CHG  2  68  -1  90   1
M  END
> <Source_Id>
D02465

> <Synonyms>
Micafungin sodium (JAN/USAN)
 MCFG
 Funguard (TN)
 Mycamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Micafungin sodium (JAN/USAN)

> <Canonical_Smiles>
[Na+].CCCCCOc1cccc(c1)c2onc(c2)c3ccc(cc3)C(=O)N[C@@H]4C[C@H](O)C(O)N=C(O)[C@H]5[C@H](O)C(C)CN5C(=O)[C@H](N=C(O)C(N=C(O)[C@H]6C[C@H](O)CN6C(=O)C(N=C4O)[C@H](C)O)[C@@H](O)[C@H](O)c7ccc([O-])c(OS(=O)(=O)
O)c7)[C@@H](O)CC(=N)O

> <MMDid>
32269

> <Molecular_Formula>
C56H70N9NaO23S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1291.420302

$$$$

  SciTegic01210910592D

 29 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  9 10  2  0
 11 14  2  0
 13 14  1  0
  5 15  1  0
 12 15  2  0
  6 16  2  0
 11 16  1  0
  7 17  1  0
  9 18  1  0
 17 18  2  0
 12 19  1  0
 17 19  1  0
  8 20  2  0
 14 20  1  0
 15 21  1  0
 10 22  1  0
 19 22  2  0
 16 23  1  0
 18 23  1  0
  3 24  1  0
  4 24  1  0
 13 24  1  0
 20 25  1  0
M  END
> <Source_Id>
D02466

> <Synonyms>
Amodiaquine hydrochloride (USP)
 Camoquin hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amodiaquine hydrochloride (USP)

> <Canonical_Smiles>
O.O.Cl.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

> <MMDid>
32270

> <Molecular_Formula>
C20H28Cl3N3O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.11962513

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  4  1  0
  3  8  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  1  0
  8 12  2  0
  9 13  1  0
 10 13  1  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
 11 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
  4 19  1  0
 12 19  1  0
M  CHG  2  18  -1  20   1
M  END
> <Source_Id>
D02467

> <Synonyms>
Droxacin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droxacin sodium (USAN)

> <Canonical_Smiles>
[Na+].CCN1C=C(C(=O)[O-])C(=O)c2cc3OCCc3cc12

> <MMDid>
32271

> <Molecular_Formula>
C14H12NNaO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.066404

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  8 10  2  0
  7 11  1  0
 10 11  1  0
  9 12  2  0
 10 12  1  0
  7 13  1  0
  2 15  1  0
  9 15  1  0
 14 15  1  0
  3 16  1  0
  6 16  1  0
  8 16  1  0
 11 17  2  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 12 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D02468

> <Synonyms>
Tioxacin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tioxacin (INN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2c3SC(=O)N(C)c3ccc12

> <MMDid>
32272

> <Molecular_Formula>
C14H12N2O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.051779

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  1 11  1  0
  9 11  1  0
  2 12  1  0
  6 12  2  0
  7 13  2  0
 10 14  2  0
  6 15  1  0
  7 16  1  0
  3 17  1  0
 15 17  2  0
  8 18  2  0
 13 18  1  0
  8 19  1  0
 16 19  2  0
 13 20  1  0
 14 20  1  0
 14 21  1  0
 12 22  1  0
 15 23  1  0
 16 24  1  0
  4 25  1  0
 11 25  1  0
  5 26  1  0
  9 26  1  0
 19 26  1  0
 10 27  1  0
 17 27  1  0
 18 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
M  END
> <Source_Id>
D02469

> <Synonyms>
Temafloxacin hydrochloride (USAN)
 Omniflox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temafloxacin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F

> <MMDid>
32273

> <Molecular_Formula>
C21H19ClF3N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.10670431

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
 10  1  1  1
 11  2  1  1
  3 12  1  0
  5 12  2  0
  6 13  2  0
 14  7  1  1
 15  8  1  1
 14 15  1  0
  9 16  2  0
  5 17  1  0
  6 18  1  0
  4 19  1  0
 17 19  2  0
 14 20  1  0
 15 20  1  0
 13 21  1  0
 16 21  1  0
 13 22  1  0
 18 23  2  0
 10 24  1  0
 11 25  1  0
 16 26  1  0
 12 27  1  0
 17 28  1  0
 18 29  1  0
 10 30  1  0
 11 31  1  0
 24 31  2  0
 20 32  1  1
 25 32  2  0
 22 33  2  0
 23 33  1  0
  7 34  1  0
  8 34  1  0
 23 34  1  0
  9 35  1  0
 19 35  1  0
 22 35  1  0
 21 36  2  0
 24 37  1  0
 25 38  1  0
 26 39  2  0
 26 40  1  0
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
M  END
> <Source_Id>
D02470

> <Synonyms>
Alatrofloxacin mesylate (USAN)
 Trovan preservative free (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alatrofloxacin mesylate (USAN)

> <Canonical_Smiles>
C[C@@H](N)C(=N[C@H](C)C(=N[C@H]1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F)O)O.CS(=O)(=O)O

> <MMDid>
32274

> <Molecular_Formula>
C27H29F3N6O8S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
8

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.1719696

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  5  9  1  0
  6  9  1  0
  2 10  1  0
  3 10  1  0
  4 11  2  0
  7 12  2  0
  4 13  1  0
  8 14  1  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
 11 16  1  0
 13 17  2  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
 16 21  2  0
 17 21  1  0
 14 22  2  0
  6 23  1  0
  8 23  1  0
 17 23  1  0
  7 24  1  0
 10 24  1  0
 16 24  1  0
 15 25  2  0
 18 26  2  0
 18 27  1  0
  1 28  1  0
 22 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D02471

> <Synonyms>
Gemifloxacin mesylate (USAN)
 Factive (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemifloxacin mesylate (USAN)

> <Canonical_Smiles>
CO\N=C\1/CN(CC1CN)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4.CS(=O)(=O)O

> <MMDid>
32275

> <Molecular_Formula>
C19H24FN5O7S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.1380492

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  5 13  1  0
  6 13  1  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 15 19  1  0
 17 20  1  0
 19 20  1  0
 18 21  1  0
 19 22  2  0
 21 22  1  0
 16 23  1  0
 20 24  2  0
 21 25  2  0
 22 26  1  0
 29 31  1  0
 30 32  2  0
 27 33  1  0
 28 33  1  0
 29 34  2  0
 30 34  1  0
 31 35  2  0
 32 35  1  0
 34 38  1  0
 36 39  2  0
 37 40  2  0
 33 41  1  0
 36 41  1  0
 35 42  1  0
 37 42  1  0
 36 43  1  0
 37 43  1  0
M  END
> <Source_Id>
D02472

> <Synonyms>
Atovaquone - proguanil hydrochloride mixt
 Malarone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atovaquone - proguanil hydrochloride mixt

> <Canonical_Smiles>
Cl.CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.OC2=C(C3CCC(CC3)c4ccc(Cl)cc4)C(=O)c5ccccc5C2=O

> <MMDid>
32276

> <Molecular_Formula>
C33H36Cl3N5O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.18837313

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  4 12  1  0
  9 13  2  0
 11 14  2  0
  9 15  1  0
 10 16  2  0
 13 16  1  0
 10 17  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
  2 21  1  0
  5 21  1  0
  6 21  1  0
  7 22  1  0
  8 22  1  0
 17 22  1  0
 11 23  1  0
 12 23  1  0
 16 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D02473

> <Synonyms>
Enrofloxacin (USAN/INN)
 ERFX
 Baytril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enrofloxacin (USAN/INN)

> <Canonical_Smiles>
CCN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4

> <MMDid>
32277

> <Molecular_Formula>
C19H22FN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1645202

$$$$

  SciTegic01210910592D

 59 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  2  0
  5  9  2  0
  4 10  1  0
  3 11  1  0
  4 12  1  0
 10 12  1  0
  6 13  1  0
  8 15  1  0
 14 15  2  0
 11 16  2  0
 14 16  1  0
  8 17  1  0
  9 17  1  0
  9 18  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
 13 19  1  0
 14 20  1  0
 10 21  1  1
 11 22  1  0
 13 23  1  1
  6 24  1  0
  7 24  1  0
 16 24  1  0
  5 25  1  0
 12 25  1  1
 15 25  1  0
 17 26  2  0
 18 27  2  0
 18 28  1  0
 29 30  1  0
 31 36  2  0
 33 37  2  0
 32 38  1  0
 31 39  1  0
 32 40  1  0
 38 40  1  0
 34 41  1  0
 36 43  1  0
 42 43  2  0
 39 44  2  0
 42 44  1  0
 36 45  1  0
 37 45  1  0
 37 46  1  0
 29 47  1  0
 30 47  1  0
 35 47  1  0
 41 47  1  0
 42 48  1  0
 38 49  1  1
 39 50  1  0
 41 51  1  1
 34 52  1  0
 35 52  1  0
 44 52  1  0
 33 53  1  0
 40 53  1  1
 43 53  1  0
 45 54  2  0
 46 55  2  0
 46 56  1  0
M  END
> <Source_Id>
D02475

> <Synonyms>
Sitafloxacin hydrate (JAN)
 Sitafloxacin (USAN)
 STFX

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sitafloxacin hydrate (JAN)

> <Canonical_Smiles>
O.O.O.N[C@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@H]5F)c4c3Cl)C(=O)O.N[C@H]6CN(CC67CC7)c8c(F)cc9C(=O)C(=CN([C@@H]%10C[C@H]%10F)c9c8Cl)C(=O)O

> <MMDid>
32278

> <Molecular_Formula>
C38H42Cl2F4N6O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
9

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.23264722

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
 10  6  1  1
  8 11  2  0
  9 11  1  0
 10 12  1  0
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
  7 23  1  0
 21 24  2  0
  2 25  1  0
  3 25  1  0
 15 25  1  1
  8 26  1  0
 16 27  2  0
 17 28  1  1
 18 29  1  0
 19 30  1  0
 20 31  2  0
 21 32  1  0
 22 33  1  1
M  END
> <Source_Id>
D02476

> <Synonyms>
Meclocycline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meclocycline (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2[C@H](O)[C@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
32279

> <Molecular_Formula>
C22H21ClN2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.09864571

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  1  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
 10  6  1  1
  8 11  2  0
  9 11  1  0
 10 12  1  0
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
  7 23  1  0
 21 24  2  0
  2 25  1  0
  3 25  1  0
 15 25  1  1
  8 26  1  0
 16 27  2  0
 17 28  1  1
 18 29  1  0
 19 30  1  0
 20 31  2  0
 21 32  1  0
 22 33  1  1
 34 35  2  0
 34 37  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 40 42  2  0
 40 43  1  0
 37 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D02477

> <Synonyms>
Meclocycline sulfosalicylate (USP)
 Meclan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meclocycline sulfosalicylate (USP)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2[C@H](O)[C@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O.OC(=O)c5cc(ccc5O)S(=O)(=O)O

> <MMDid>
32280

> <Molecular_Formula>
C29H27ClN2O14S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.08715671

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  7  2  0
  5  8  1  0
  6 15  1  0
  9 15  1  0
 11 15  2  0
 12 15  2  0
  7 16  1  0
 10 16  1  0
 13 16  2  0
 14 16  2  0
M  END
> <Source_Id>
D02478

> <Synonyms>
Disulfamide (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disulfamide (BAN)

> <Canonical_Smiles>
Cc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N

> <MMDid>
32281

> <Molecular_Formula>
C7H9ClN2O4S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.96922771

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  3  5  1  0
  2  6  1  0
  3  6  1  0
M  END
> <Source_Id>
D02479

> <Synonyms>
Aminothiazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminothiazole (INN)

> <Canonical_Smiles>
N=C1NC=CS1

> <MMDid>
32282

> <Molecular_Formula>
C3H4N2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.009519

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  1  1  1
  4  8  1  0
  9  2  1  1
 10  6  1  1
  8 10  1  0
 11  5  1  1
  9 11  1  0
  9 12  1  0
 14  3  1  1
  7 14  1  0
 10 15  1  0
 11 15  1  0
 13 15  1  0
 12 16  2  0
 12 17  1  0
 13 17  1  1
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  1
 19 20  1  0
M  END
> <Source_Id>
D02481

> <Synonyms>
Artemisinin (INN)
 Qing Hau Sau

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artemisinin (INN)

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@H]1[C@@]23OO4

> <MMDid>
32283

> <Molecular_Formula>
C15H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.146725

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 10  1  1  1
  4 10  1  0
 11  2  1  1
 12  8  1  1
 10 12  1  0
 13  5  1  1
 11 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  1  0
 18  3  1  1
  9 18  1  0
 12 19  1  0
 13 19  1  0
 17 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
 16 23  1  1
 16 24  1  0
 17 24  1  1
 17 25  1  0
 18 25  1  0
 18 26  1  0
 19 27  1  1
 26 27  1  0
M  END
> <Source_Id>
D02482

> <Synonyms>
Artesunate (USAN)
 Artesunic acid
 Arsumax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artesunate (USAN)

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@H]3O[C@@]4(C)CC[C@H]1[C@@]23OO4

> <MMDid>
32284

> <Molecular_Formula>
C19H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.17842

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9  1  1  1
  5  9  1  0
 10  2  1  1
 11  7  1  1
  9 11  1  0
 12  6  1  1
 10 12  1  0
 10 13  1  0
 15  3  1  1
  8 15  1  0
 11 16  1  0
 12 16  1  0
 14 16  1  0
  4 17  1  0
 13 17  1  1
 13 18  1  0
 14 18  1  1
 14 19  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  1
 20 21  1  0
M  END
> <Source_Id>
D02483

> <Synonyms>
Artemether (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artemether (INN)

> <Canonical_Smiles>
CO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3

> <MMDid>
32285

> <Molecular_Formula>
C16H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.178025

$$$$

  SciTegic01210910592D

 56 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  5 13  1  0
  6 14  1  0
  7 20  1  0
  8 20  1  0
 15 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  1  0
 16 22  2  0
 17 23  2  0
 18 23  1  0
 12 24  1  0
 15 25  2  0
 16 26  1  0
 24 26  2  0
 25 26  1  0
 17 27  1  0
 25 27  1  0
 18 28  2  0
 19 29  1  0
 28 29  1  0
 24 30  1  0
 27 30  2  0
 28 30  1  0
 21 31  1  0
 22 32  1  0
 23 33  1  0
 29 34  1  0
 13 35  1  0
 14 35  1  0
 19 35  1  0
 40 41  1  0
 42 43  1  0
 44 36  1  1
 40 44  1  0
 45 37  1  1
 46 42  1  1
 44 46  1  0
 47 41  1  1
 45 47  1  0
 45 48  1  0
 50 38  1  1
 43 50  1  0
 46 51  1  0
 47 51  1  0
 49 51  1  0
 39 52  1  0
 48 52  1  1
 48 53  1  0
 49 53  1  1
 49 54  1  0
 50 54  1  0
 50 55  1  0
 51 56  1  1
 55 56  1  0
M  CHG  2   7  -1  35   1
M  END
> <Source_Id>
D02484

> <Synonyms>
Artemether- lumefantrine
 Coartem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artemether- lumefantrine

> <Canonical_Smiles>
CCCC[O+](CCCC)CC(O)c1cc(Cl)cc2\C(=C/C3[CH-]C=C(Cl)C=C3)\c4cc(Cl)ccc4c12.CO[C@@H]5O[C@H]6O[C@@]7(C)CC[C@@H]8[C@@H](C)CC[C@H]([C@@H]5C)[C@@]68OO7

> <MMDid>
32286

> <Molecular_Formula>
C46H59Cl3O7

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.33263813

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  7 17  1  0
 13 17  2  0
 14 18  2  0
 15 18  1  0
  8 19  1  0
 13 20  1  0
 19 20  1  0
 14 21  1  0
 20 21  2  0
 16 22  2  0
 21 22  1  0
 16 23  1  0
 19 23  2  0
 15 24  2  0
 22 24  1  0
  9 25  1  0
 23 25  1  0
 17 26  1  0
 18 27  1  0
 24 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  1  0
 25 33  1  0
M  END
> <Source_Id>
D02485

> <Synonyms>
Halofantrine hydrochloride (USAN)
 Halfan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halofantrine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F

> <MMDid>
32287

> <Molecular_Formula>
C26H31Cl3F3NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.14233173

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  6 10  2  0
  8 11  1  0
  6 13  1  0
 12 13  2  0
 11 14  2  0
 12 14  1  0
 10 15  1  0
  7 16  2  0
 11 17  1  0
 15 18  2  0
 15 19  2  0
  7 20  1  0
  9 20  1  0
 10 21  1  0
 12 21  1  0
M  END
> <Source_Id>
D02486

> <Synonyms>
Nitazoxanide (USAN/INN)
 Alinia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitazoxanide (USAN/INN)

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=Nc2ncc(s2)N(=O)=O)O

> <MMDid>
32288

> <Molecular_Formula>
C12H9N3O5S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.026293

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 12  1  0
 10 13  2  0
 11 14  2  0
  7 15  1  0
 10 15  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D02487

> <Synonyms>
Chloroguanide hydrochloride
 Proguanil hydrochloride
 Paludrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloroguanide hydrochloride

> <Canonical_Smiles>
Cl.CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1

> <MMDid>
32289

> <Molecular_Formula>
C11H17Cl2N5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.08610042

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 10  2  0
  5 10  1  0
  8 10  1  0
  9 11  1  0
  6 13  1  0
 12 13  2  0
  8 14  1  0
 11 14  2  0
  7 15  1  0
  9 15  1  0
 12 15  1  0
 12 16  1  0
 11 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <Source_Id>
D02489

> <Synonyms>
Benznidazole (INN)
 Radanil (TN)
 Rochagan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benznidazole (INN)

> <Canonical_Smiles>
OC(=NCc1ccccc1)Cn2ccnc2N(=O)=O

> <MMDid>
32290

> <Molecular_Formula>
C12H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.090941

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
 14 15  2  0
 16 17  1  0
  2 23  1  0
 14 23  1  0
 18 23  2  0
 24  3  1  1
 19 24  1  0
 25  4  1  1
 26  5  1  1
 27  6  1  1
 28  7  1  1
 29 16  1  1
 19 29  1  0
 18 30  1  0
 30 22  1  1
 15 31  1  0
 24 31  1  0
 20 32  1  0
 25 32  1  0
 33 13  1  1
 30 33  1  0
 20 34  1  0
 21 35  1  0
 26 37  1  0
 36 38  1  0
 25 39  1  0
 29 39  1  0
 27 40  1  0
 36 40  1  0
 37 41  1  0
 41 42  1  0
 28 43  1  0
 38 44  1  0
 42 45  1  0
 46  8  1  1
 21 46  1  0
 43 46  1  0
  9 47  1  0
 10 47  1  0
 36 47  1  1
 17 48  2  0
 31 49  2  0
 32 50  1  1
 34 51  2  0
 37 52  1  1
 38 53  1  1
 43 54  1  1
 46 55  1  0
 11 56  1  0
 41 56  1  1
 12 57  1  0
 42 57  1  1
 22 58  1  0
 45 58  1  1
 28 59  1  0
 35 59  1  0
 26 60  1  0
 45 60  1  0
 27 61  1  0
 44 61  1  0
 33 62  1  0
 34 62  1  0
 35 63  1  1
 40 63  1  1
 39 64  1  1
 44 64  1  1
M  END
> <Source_Id>
D02490

> <Synonyms>
Tylosin (USP/INN)
 TS
 Tylan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tylosin (USP/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@H]([C@@H]2O)N(C)C)[C@H](CC=O)C[C@H](C)C(=O)\C=C\C(=C\[C@H]1CO[C@H]4O[C@@H](C)[C@H](O)[C@H](OC)[
C@@H]4OC)\C

> <MMDid>
32291

> <Molecular_Formula>
C46H77NO17

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
915.519154

$$$$

  SciTegic01210910592D

 17 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Sb  0  5
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
M  CHG  2   8   1  17  -1
M  END
> <Source_Id>
D02491

> <Synonyms>
Meglumine antimonate
 Glucantime (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine antimonate

> <Canonical_Smiles>
O.O.O.[SbH4-].C[NH2+]C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
32292

> <Molecular_Formula>
C7H28NO8Sb

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
1

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.085312

$$$$

  SciTegic01210910592D

 61 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
 14 15  2  0
 16 17  1  0
  2 25  1  0
 14 25  1  0
 19 25  2  0
 26  3  1  1
 18 26  1  0
 22 26  1  0
 27  4  1  1
 18 27  1  0
 23 27  1  0
 28  5  1  1
 20 28  1  0
 29  6  1  1
 30  7  1  1
 31  8  1  1
 32 16  1  1
 20 32  1  0
 19 33  1  0
 33 24  1  1
 15 34  1  0
 28 34  1  0
 21 35  1  0
 29 35  1  0
 36 13  1  1
 33 36  1  0
 21 37  1  0
 30 39  1  0
 38 39  1  0
 31 40  1  0
 38 41  1  0
 29 42  1  0
 32 42  1  0
 40 43  1  0
 43 44  1  0
 41 45  1  0
 44 46  1  0
  9 47  1  0
 10 47  1  0
 38 47  1  1
 17 48  1  0
 22 48  1  0
 23 48  1  0
 34 49  2  0
 35 50  1  1
 37 51  2  0
 39 52  1  1
 40 53  1  1
 41 54  1  1
 11 55  1  0
 43 55  1  1
 12 56  1  0
 44 56  1  1
 24 57  1  0
 46 57  1  1
 30 58  1  0
 45 58  1  0
 31 59  1  0
 46 59  1  0
 36 60  1  0
 37 60  1  0
 42 61  1  1
 45 61  1  1
M  END
> <Source_Id>
D02492

> <Synonyms>
Tilmicosin (USP/INN)
 TMS
 Micotil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilmicosin (USP/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H]([C@@H]2O)N(C)C)[C@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@H](C)C(=O)\C=C\C(=C\[C@H]1CO[C@H]4O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]4OC)\C

> <MMDid>
32293

> <Molecular_Formula>
C46H80N2O13

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.566043

$$$$

  SciTegic01210910592D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 13  1  0
 14 15  2  0
 16 17  1  0
  2 25  1  0
 14 25  1  0
 19 25  2  0
 26  3  1  1
 18 26  1  0
 22 26  1  0
 27  4  1  1
 18 27  1  0
 23 27  1  0
 28  5  1  1
 20 28  1  0
 29  6  1  1
 30  7  1  1
 31  8  1  1
 32 16  1  1
 20 32  1  0
 19 33  1  0
 33 24  1  1
 15 34  1  0
 28 34  1  0
 21 35  1  0
 29 35  1  0
 36 13  1  1
 33 36  1  0
 21 37  1  0
 30 39  1  0
 38 39  1  0
 31 40  1  0
 38 41  1  0
 29 42  1  0
 32 42  1  0
 40 43  1  0
 43 44  1  0
 41 45  1  0
 44 46  1  0
  9 47  1  0
 10 47  1  0
 38 47  1  1
 17 48  1  0
 22 48  1  0
 23 48  1  0
 34 49  2  0
 35 50  1  1
 37 51  2  0
 39 52  1  1
 40 53  1  1
 41 54  1  1
 11 55  1  0
 43 55  1  1
 12 56  1  0
 44 56  1  1
 24 57  1  0
 46 57  1  1
 30 58  1  0
 45 58  1  0
 31 59  1  0
 46 59  1  0
 36 60  1  0
 37 60  1  0
 42 61  1  1
 45 61  1  1
 62 66  1  0
 63 66  1  0
 64 66  1  0
 65 66  2  0
M  END
> <Source_Id>
D02493

> <Synonyms>
Tilmicosin phosphate (USAN)
 TP

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilmicosin phosphate (USAN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H]([C@@H]2O)N(C)C)[C@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@H](C)C(=O)\C=C\C(=C\[C@H]1CO[C@H]4O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]4OC)\C.OP(=O)
(O)O

> <MMDid>
32294

> <Molecular_Formula>
C46H83N2O17P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.54294

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
  2 22  1  0
  3 22  1  0
  4 22  1  0
 19 22  1  0
 20 25  1  0
 21 26  1  0
 23 27  2  0
 24 27  1  0
 25 27  1  0
 26 27  1  0
M  CHG  2  22   1  24  -1
M  END
> <Source_Id>
D02494

> <Synonyms>
Miltefosine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miltefosine (INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
32295

> <Molecular_Formula>
C21H46NO4P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.316446

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  4  8  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
  9 15  1  1
 14 16  2  0
  5 17  2  0
 10 17  1  0
 11 18  1  0
 14 18  1  0
 12 19  2  0
 14 19  1  0
  5 20  1  0
  6 20  1  0
 11 20  1  0
  3 21  1  0
 12 22  1  0
 13 23  2  0
  4 24  1  0
 13 24  1  0
  6 25  1  0
  8 25  1  0
M  END
> <Source_Id>
D02495

> <Synonyms>
Valganciclovir (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valganciclovir (INN)

> <Canonical_Smiles>
CC(C)[C@@H](N)C(=O)OCC(CO)OCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
32296

> <Molecular_Formula>
C14H22N6O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.165169

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 12 13  1  0
  1 14  1  0
  7 14  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
M  END
> <Source_Id>
D02496

> <Synonyms>
Methisazone (USAN)
 Metisazone (INN)
 Marboran

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methisazone (USAN)

> <Canonical_Smiles>
CN1C(=O)\C(=N/NC(=N)S)\c2ccccc12

> <MMDid>
32297

> <Molecular_Formula>
C10H10N4OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.057532

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 12 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 24 16  1  1
 23 24  1  0
 20 26  1  0
 23 27  1  0
 25 27  2  0
 15 28  1  0
 16 28  1  0
 25 29  1  0
 13 35  1  0
 17 35  1  0
 21 36  1  1
 25 36  1  0
 24 37  1  0
 30 38  1  0
 31 38  1  0
 32 38  2  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 33 39  2  0
 34 39  2  0
M  END
> <Source_Id>
D02497

> <Synonyms>
Fosamprenavir (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosamprenavir (INN)

> <Canonical_Smiles>
CC(C)CN(C[C@H](OP(=O)(O)O)[C@@H](Cc1ccccc1)N=C(O)O[C@@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
32298

> <Molecular_Formula>
C25H36N3O9PS

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.19099

$$$$

  SciTegic01210910592D

 96102  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  1 24  1  0
  2 24  1  0
  3 25  1  0
  4 25  1  0
 12 26  2  0
 13 26  1  0
 16 26  1  0
 14 27  2  0
 15 27  1  0
 17 27  1  0
 28 16  1  1
 18 28  1  0
 20 29  1  0
 22 29  2  0
 19 30  2  0
 21 30  1  0
 31 17  1  1
 18 32  1  0
 31 32  1  0
 24 33  1  0
 33 34  1  0
 25 35  1  0
 19 38  1  0
 23 38  2  0
 28 39  1  0
 34 39  2  0
 29 40  1  0
 35 40  2  0
 31 41  1  0
 37 41  2  0
 33 42  1  1
 36 42  2  0
  5 43  1  0
 20 43  1  0
 36 43  1  0
 32 44  1  1
 34 45  1  0
 36 46  1  0
 37 47  1  0
 21 48  1  0
 37 48  1  0
 22 49  1  0
 35 49  1  0
 23 50  1  0
 30 50  1  0
 55 57  2  0
 55 58  1  0
 56 59  2  0
 56 60  1  0
 61 63  2  0
 61 64  1  0
 57 65  1  0
 58 66  2  0
 59 67  1  0
 60 68  2  0
 62 69  1  0
 62 70  1  0
 51 75  1  0
 52 75  1  0
 53 76  1  0
 63 76  1  0
 54 77  1  0
 64 77  2  0
 65 78  2  0
 66 78  1  0
 71 78  1  0
 67 79  2  0
 68 79  1  0
 72 79  1  0
 80 71  1  1
 73 80  1  0
 81 72  1  1
 73 82  1  0
 81 82  1  0
 74 83  1  0
 84 75  1  1
 76 85  2  0
 77 85  1  0
 84 86  1  0
 69 88  1  0
 87 88  2  0
 80 89  1  0
 86 89  2  0
 81 90  1  0
 83 90  2  0
 70 91  1  0
 84 91  1  0
 87 91  1  0
 82 92  1  1
 83 93  1  0
 86 94  1  0
 87 95  1  0
 74 96  1  0
 85 96  1  0
M  END
> <Source_Id>
D02498

> <Synonyms>
Lopinavir mixture with ritonavir
 Kaletra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lopinavir mixture with ritonavir

> <Canonical_Smiles>
CC(C)[C@@H](N=C(O)N(C)Cc1csc(n1)C(C)C)C(=N[C@@H](C[C@@H](O)[C@@H](Cc2ccccc2)N=C(O)OCc3cncs3)Cc4ccccc4)O.CC(C)[C@@H](N5CCCN=C5O)C(=N[C@@H](C[C@@H](O)[C@@H](Cc6ccccc6)N=C(O)COc7c(C)cccc7C)Cc8ccccc8)O

> <MMDid>
32299

> <Molecular_Formula>
C74H96N10O10S2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
74

> <N_Count>
10

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1348.675232

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  5 10  2  0
  6 11  2  0
 10 11  1  0
 10 13  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 12 16  1  0
 11 17  1  0
 14 17  1  0
  7 18  1  0
  8 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D02500

> <Synonyms>
Imiquimod (JAN/USAN/INN)
 Aldara (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imiquimod (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)Cn1cnc2C(=N)Nc3ccccc3c12

> <MMDid>
32300

> <Molecular_Formula>
C14H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.137496

$$$$

  SciTegic01210910592D

 85 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  2  0
 18 20  1  0
 21 22  1  0
 19 23  1  0
  2 28  1  0
  5 28  1  0
 24 28  1  0
  3 29  1  0
 12 29  1  0
 24 29  1  0
 30  4  1  1
 14 31  2  0
 15 31  1  0
 16 32  2  0
 17 32  1  0
 25 33  1  0
 27 33  1  0
 26 34  1  0
 35 25  1  1
 18 36  1  0
 19 37  1  0
 26 38  1  0
 13 39  1  0
 30 40  1  0
 36 41  1  0
 37 43  1  0
 31 44  1  0
 42 45  1  0
 44 45  1  0
 38 46  1  0
 34 47  1  0
 35 48  1  0
 42 49  1  0
 43 50  1  1
 40 51  1  0
 41 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 46 55  1  1
 34 56  1  1
 39 56  2  0
 40 57  1  0
 47 57  2  0
 41 58  1  1
 49 58  2  0
 42 59  1  0
 48 59  2  0
 46 60  1  0
 50 60  2  0
 23 61  1  0
 43 61  1  0
 52 61  1  0
 27 62  1  0
 35 62  1  0
 51 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  1
 36 66  1  1
 37 67  1  1
 38 68  1  1
 39 69  1  0
 44 70  1  1
 45 71  1  1
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 48 73  1  0
 49 74  1  0
 50 75  1  0
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 52 77  2  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
M  END
> <Source_Id>
D02501

> <Synonyms>
Caspofungin acetate (USAN)
 Cancidas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caspofungin acetate (USAN)

> <Canonical_Smiles>
CCC(C)CC(C)CCCCCCCCC(=N[C@@H]1C[C@H](O)[C@@H](NCCN)N=C(O)[C@H]2[C@H](O)CCN2C(=O)[C@H](N=C(O)C(N=C(O)[C@H]3C[C@H](O)CN3C(=O)C(N=C1O)[C@H](C)O)[C@@H](O)[C@H](O)c4ccc(O)cc4)[C@@H](O)CCN)O.CC(=O)O.CC(=O)O

> <MMDid>
32301

> <Molecular_Formula>
C56H96N10O19

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
10

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1212.685325

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  7 13  1  0
  9 14  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
  8 16  1  1
 10 16  2  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 12 25  1  1
 15 25  1  0
 26 27  1  0
 26 29  2  0
 28 30  1  0
 31 28  1  1
 29 32  1  0
 32 33  1  1
 30 34  1  0
 31 34  1  0
 32 34  1  0
 27 35  1  0
 30 36  2  0
 33 37  2  0
 33 38  1  0
 29 39  1  0
 31 39  1  0
M  END
> <Source_Id>
D02503

> <Synonyms>
Ticarcillin- clavulanate
 TIPC/CVA
 Augpenin (TN)
 Timentin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticarcillin- clavulanate

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)C(C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O.OC\C=C\4/O[C@H]5CC(=O)N5[C@@H]4C(=O)O

> <MMDid>
32302

> <Molecular_Formula>
C23H25N3O11S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.093054

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  1
  1 21  1  0
  2 21  1  0
 15 21  1  0
 11 22  1  1
  3 23  1  0
 12 23  2  0
 13 24  1  1
 16 24  2  0
 14 25  1  1
 17 25  2  0
 15 26  1  0
 18 26  1  0
 19 26  1  0
 10 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  2  0
 20 32  2  0
 20 33  1  0
 19 34  1  1
 21 34  1  0
M  END
> <Source_Id>
D02504

> <Synonyms>
Aspoxicillin hydrate (JP15)
 ASPC
 Doyle (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspoxicillin hydrate (JP15)

> <Canonical_Smiles>
O.O.O.CN=C(O)C[C@H](N)C(=N[C@H](C(=N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O)O)c3ccc(O)cc3)O

> <MMDid>
32303

> <Molecular_Formula>
C21H33N5O10S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.194816

$$$$

  SciTegic01210910592D

 57 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
  2 23  1  0
  3 23  1  0
 15 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  1  1
 22 25  2  0
  4 26  1  0
 10 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
 22 27  1  0
 15 28  1  0
 17 28  1  0
 20 28  1  0
 16 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 21 33  2  0
 21 34  1  0
 22 35  1  0
 20 36  1  1
 23 36  1  0
 38 39  2  0
 40 42  1  0
 43 40  1  1
 44 45  1  1
 46 37  1  1
 41 46  1  0
 44 46  1  0
 38 47  1  0
 47 48  2  0
 39 49  1  0
 41 49  1  0
 48 49  1  0
 42 50  1  0
 43 50  1  0
 44 50  1  0
 42 51  2  0
 45 52  2  0
 45 53  1  0
 43 56  1  0
 46 56  1  0
 54 56  2  0
 55 56  2  0
M  CHG  2  29  -1  57   1
M  END
> <Source_Id>
D02505

> <Synonyms>
Piperacillin-tazobactam combination
 Tazocin (TN)
 Zosyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperacillin-tazobactam combination

> <Canonical_Smiles>
[Na+].CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4ccccc4)O)C(=O)C1=O.C[C@]5(Cn6ccnn6)[C@H](N7[C@H](CC7=O)S5(=O)=O)C(=O)O

> <MMDid>
32304

> <Molecular_Formula>
C33H38N9NaO12S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.197908

$$$$

  SciTegic01210910592D

 70 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 33  2  0
 31 33  1  0
 32 34  1  0
 35 37  1  0
 35 38  1  0
 36 39  1  1
 25 40  1  0
 26 40  1  0
 36 40  1  0
 34 41  2  0
 35 41  1  1
 36 42  1  0
 37 42  1  0
 38 42  1  0
 34 43  1  0
 37 44  2  0
 39 45  2  0
 39 46  1  0
 32 47  1  0
 33 47  1  0
 38 48  1  1
 40 48  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 50 54  1  0
 51 55  1  0
 52 56  2  0
 53 57  1  0
 54 58  2  0
 59 60  1  0
 55 63  2  0
 56 63  1  0
 61 63  1  0
 57 64  2  0
 58 64  1  0
 62 64  1  0
 59 65  1  0
 61 65  1  0
 60 66  1  0
 62 66  1  0
M  END
> <Source_Id>
D02506

> <Synonyms>
Phenoxymethylpenicillin benzathine (JAN)
 Penicillin V benzathine tetrahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenoxymethylpenicillin benzathine (JAN)

> <Canonical_Smiles>
O.O.O.O.CC1(C)S[C@H]2[C@@H](N=C(O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O.CC4(C)S[C@H]5[C@@H](N=C(O)COc6ccccc6)C(=O)N5[C@@H]4C(=O)O.C(CNCc7ccccc7)NCc8ccccc8

> <MMDid>
32305

> <Molecular_Formula>
C48H64N6O14S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.392196

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  5  1  0
  2  6  2  0
  4  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  7 10  1  0
  5 11  1  0
 10 12  2  0
 10 13  2  0
  6 14  1  0
  7 14  1  0
M  END
> <Source_Id>
D02507

> <Synonyms>
Nihydrazone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nihydrazone (INN)

> <Canonical_Smiles>
CC(=N\N=C\c1oc(cc1)N(=O)=O)O

> <MMDid>
32306

> <Molecular_Formula>
C7H7N3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.043657

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  1 21  1  0
  2 21  1  0
  3 21  1  0
 20 21  1  0
  4 22  1  0
  5 22  1  0
 15 22  1  0
 13 23  1  1
 14 24  1  1
 16 24  2  0
 15 25  1  0
 17 25  1  0
 18 25  1  0
 16 26  1  0
 17 27  2  0
 19 28  2  0
 20 29  2  0
 11 30  1  0
 19 30  1  0
 11 31  1  0
 20 31  1  0
 18 32  1  1
 22 32  1  0
M  END
> <Source_Id>
D02508

> <Synonyms>
Pivampicillin hydrochloride (USAN)
 PVPC

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pivampicillin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)C(=O)OCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O

> <MMDid>
32307

> <Molecular_Formula>
C22H30ClN3O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.15438571

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  7  1  1  1
  2  8  1  0
  3  9  1  0
  6  9  1  0
 10  5  1  1
  5 11  1  0
  7 12  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  1
 13 15  1  0
  8 16  2  0
  4 17  1  0
  6 17  1  0
  8 17  1  0
 10 18  1  0
 13 18  1  0
 14 18  1  0
  7 19  1  0
 14 20  2  0
 15 21  2  0
 15 22  1  0
  9 23  1  1
 11 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 29 30  1  0
 27 31  2  0
 28 31  1  0
 29 32  1  0
 31 33  1  0
 30 34  1  0
 33 34  2  0
 32 35  2  0
 32 36  1  0
 33 37  1  0
M  END
> <Source_Id>
D02509

> <Synonyms>
Panipenem-betamipron
 PAPM/BP
 Carbenin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panipenem-betamipron

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)S[C@@H]3CCN(C3)C(=N)C.OC(=O)CCN=C(O)c4ccccc4

> <MMDid>
32308

> <Molecular_Formula>
C25H32N4O7S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.199172

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1 10  2  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
  2 12  2  0
  7 14  2  0
  3 15  1  0
  4 15  1  0
  8 15  1  0
  9 16  1  0
 13 16  1  0
 14 16  1  0
 12 17  1  0
 13 18  2  0
 17 19  2  0
 17 20  2  0
  5 21  1  0
  6 21  1  0
 10 22  1  0
 12 22  1  0
 11 23  1  0
 13 23  1  0
M  END
> <Source_Id>
D02510

> <Synonyms>
Furaltadone (INN)
 Altafur (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furaltadone (INN)

> <Canonical_Smiles>
O=C1OC(CN2CCOCC2)CN1\N=C\c3oc(cc3)N(=O)=O

> <MMDid>
32309

> <Molecular_Formula>
C13H16N4O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.106986

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  6  2  0
  2  7  1  0
  3  7  2  0
  4  8  2  0
  9 10  2  0
  5 11  1  0
  9 11  1  0
  6 12  1  0
  9 13  1  0
 12 13  2  0
  8 14  1  0
 14 15  2  0
 14 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D02511

> <Synonyms>
Furalazine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furalazine

> <Canonical_Smiles>
N=C1NC=C(\C=C\c2oc(cc2)N(=O)=O)N=N1

> <MMDid>
32310

> <Molecular_Formula>
C9H7N5O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.05489

$$$$

  SciTegic01210910592D

 95 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  1  1  1
  6  3  1  1
  6 10  1  0
  7 11  1  0
  8 11  1  0
  7 12  1  0
  9 13  1  0
 10 13  1  0
 12 14  1  0
  8 15  1  0
 14 15  1  0
  9 17  1  0
 16 18  1  0
  4 21  1  0
  5 21  1  0
 16 21  1  0
 19 22  2  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
  2 26  1  0
  9 26  1  1
  7 27  1  1
 19 27  1  0
  8 28  1  1
 20 28  1  0
  3 29  1  0
  4 30  1  0
 10 31  1  1
 11 32  1  1
 12 33  1  1
 13 34  1  1
 14 35  1  1
 21 36  1  1
  5 37  1  0
 18 37  1  0
  6 38  1  0
 17 38  1  0
 15 39  1  1
 18 39  1  1
 16 40  1  1
 17 40  1  1
 45 41  1  1
 46 43  1  1
 46 50  1  0
 47 51  1  0
 48 51  1  0
 47 52  1  0
 49 53  1  0
 50 53  1  0
 52 54  1  0
 48 55  1  0
 54 55  1  0
 49 57  1  0
 56 58  1  0
 44 61  1  0
 45 61  1  0
 56 61  1  0
 59 62  2  0
 59 63  1  0
 60 64  2  0
 60 65  1  0
 42 66  1  0
 49 66  1  1
 47 67  1  1
 59 67  1  0
 48 68  1  1
 60 68  1  0
 43 69  1  0
 44 70  1  0
 50 71  1  1
 51 72  1  1
 52 73  1  1
 53 74  1  1
 54 75  1  1
 61 76  1  1
 45 77  1  0
 58 77  1  0
 46 78  1  0
 57 78  1  0
 55 79  1  1
 58 79  1  1
 56 80  1  1
 57 80  1  1
 81 85  1  0
 82 85  1  0
 83 85  2  0
 84 85  2  0
 86 90  1  0
 87 90  1  0
 88 90  2  0
 89 90  2  0
 91 95  1  0
 92 95  1  0
 93 95  2  0
 94 95  2  0
M  END
> <Source_Id>
D02512

> <Synonyms>
Dihydrostreptomycin sulfate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrostreptomycin sulfate (USP)

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@H](C)[C@]2(O)CO.CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@@H]5[C@@H](
O[C@@H]6[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]6NC(=N)N)O[C@H](C)[C@]5(O)CO.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
32311

> <Molecular_Formula>
C42H88N14O36S3

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
14

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1460.464789

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  1  0
  2  9  1  0
  4  9  1  0
  3 10  2  0
  8 10  1  0
  5 11  1  0
  6 11  2  0
  7 12  2  0
  9 13  2  0
 10 13  1  0
 12 14  1  0
  8 15  1  0
 14 16  2  0
 14 17  2  0
 11 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D02513

> <Synonyms>
Nifurpirinol (USAN)
 Furanace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurpirinol (USAN)

> <Canonical_Smiles>
OCc1cccc(\C=C\c2oc(cc2)N(=O)=O)n1

> <MMDid>
32312

> <Molecular_Formula>
C12H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.064058

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  6  2  0
  5  6  1  0
  2  7  2  0
  3  9  1  0
  8  9  2  0
  5 10  2  0
  4 11  1  0
  8 11  1  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  2  0
  6 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D02514

> <Synonyms>
Nifuradene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifuradene (USAN/INN)

> <Canonical_Smiles>
OC1=NCCN1\N=C\c2oc(cc2)N(=O)=O

> <MMDid>
32313

> <Molecular_Formula>
C8H8N4O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.054556

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  3  4  1  0
  2  5  2  0
  3  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  2  0
  4 11  1  0
  5 11  1  0
M  END
> <Source_Id>
D02515

> <Synonyms>
Nifuroxime (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifuroxime (INN)

> <Canonical_Smiles>
O\N=C\c1oc(cc1)N(=O)=O

> <MMDid>
32314

> <Molecular_Formula>
C5H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.017108

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  7  8  2  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  9 12  1  0
  7 13  1  0
 11 13  2  0
 11 14  1  0
  8 17  1  0
 11 17  1  0
 10 18  1  0
 14 18  1  0
 15 18  2  0
 16 18  2  0
M  END
> <Source_Id>
D02516

> <Synonyms>
Sulfamoxole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfamoxole (USAN/INN)

> <Canonical_Smiles>
Cc1oc(NS(=O)(=O)c2ccc(N)cc2)nc1C

> <MMDid>
32315

> <Molecular_Formula>
C11H13N3O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.067763

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  8  2  0
  3  8  1  0
  6  9  2  0
  7  9  1  0
  4 10  2  0
  5 10  1  0
  8 12  1  0
  6 13  1  0
 11 13  2  0
  7 14  2  0
 11 14  1  0
 11 15  1  0
  1 18  1  0
  9 18  1  0
 10 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D02517

> <Synonyms>
Sulfameter (USAN)
 Sulfametoxydiazine (INN)
 Sulfamethoxypyrimidine
 Sulla (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfameter (USAN)

> <Canonical_Smiles>
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

> <MMDid>
32316

> <Molecular_Formula>
C11H12N4O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.063012

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  8  1  0
  5  8  2  0
  2  9  1  0
  3  9  2  0
  4 10  2  0
  5 12  1  0
 11 12  2  0
  8 13  1  0
 11 14  1  0
 13 14  2  0
  6 15  1  0
  7 15  1  0
 11 15  1  0
 10 16  1  0
  6 17  1  0
  7 18  1  0
 16 19  2  0
 16 20  2  0
  9 21  1  0
 10 21  1  0
M  END
> <Source_Id>
D02518

> <Synonyms>
Dihydroxymethylfuratrizine
 Panfuran-S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroxymethylfuratrizine

> <Canonical_Smiles>
OCN(CO)c1ncc(\C=C\c2oc(cc2)N(=O)=O)nn1

> <MMDid>
32317

> <Molecular_Formula>
C11H11N5O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.07602

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 11 15  1  0
  2 16  1  0
  8 16  1  0
 12 16  1  0
 12 17  2  0
 10 20  1  0
 15 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D02519
DB01298

> <Synonyms>
Sulfacytine (USAN)
 Renoquid (TN)
Sulfacytine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sulfacytine (USAN)

> <Canonical_Smiles>
CCN1C=CC(=NC1=O)NS(=O)(=O)c2ccc(N)cc2

> <MMDid>
32318

> <Molecular_Formula>
C12H14N4O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.078662

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 11 25  1  0
 23 25  1  0
 12 26  1  0
 24 26  1  0
  9 27  1  0
 10 28  1  0
 15 29  1  1
 16 30  1  1
 17 31  1  1
 18 32  1  1
 19 33  1  1
 20 34  1  1
 21 35  1  1
 22 36  1  1
 13 45  1  0
 14 45  1  0
 37 45  2  0
 38 45  2  0
 23 46  1  0
 39 46  1  0
 40 46  2  0
 41 46  2  0
 24 47  1  0
 42 47  1  0
 43 47  2  0
 44 47  2  0
M  CHG  4  39  -1  42  -1  48   1  49   1
M  END
> <Source_Id>
D02520

> <Synonyms>
Glucosulfone (INN)
 Glucosulfone sodium
 Protomin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glucosulfone (INN)

> <Canonical_Smiles>
[Na+].[Na+].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(Nc1ccc(cc1)S(=O)(=O)c2ccc(NC([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)S(=O)(=O)[O-])cc2)S(=O)(=O)[O-]

> <MMDid>
32319

> <Molecular_Formula>
C24H34N2Na2O18S3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.076421

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 11 15  1  0
 10 16  1  0
 12 16  1  0
  9 23  1  0
 17 23  1  0
 18 23  2  0
 10 24  1  0
 19 24  1  0
 20 24  2  0
 13 25  1  0
 14 25  1  0
 21 25  2  0
 22 25  2  0
M  CHG  4  17  -1  19  -1  26   1  27   1
M  END
> <Source_Id>
D02521

> <Synonyms>
Aldesulfone sodium (INN)
 Sulfoxone sodium
 Diasone sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aldesulfone sodium (INN)

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS(=O)[O-])cc2

> <MMDid>
32320

> <Molecular_Formula>
C14H14N2Na2O6S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.980941

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6 10  1  0
  9 11  2  0
  5 12  1  0
  9 12  1  0
  8 15  1  0
  9 15  1  0
  7 16  1  0
  8 16  1  0
 13 16  2  0
 14 16  2  0
M  END
> <Source_Id>
D02522

> <Synonyms>
Thiazosulfone (INN)
 Thiazolsulfone
 Promizole (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiazosulfone (INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)C2=CNC(=N)S2

> <MMDid>
32321

> <Molecular_Formula>
C9H9N3O2S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.013619

$$$$

  SciTegic01210910592D

 74 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 19  2  1  1
 17 19  1  0
 20  3  1  1
 16 20  1  0
 21  4  1  1
 22  5  1  1
 23  6  1  1
 24  7  1  1
  8 25  1  0
 16 26  1  0
 27 15  1  1
 18 28  1  0
 19 29  1  0
 21 29  1  0
 22 30  1  0
 23 30  1  0
 26 31  1  0
 21 32  1  0
 24 33  1  0
 22 34  1  0
 23 35  1  0
 31 36  1  0
 37  9  1  1
 17 37  1  0
 34 37  1  0
 38 10  1  1
 18 38  1  0
 33 38  1  0
 39 11  1  1
 27 39  1  0
 32 39  1  0
 12 40  1  0
 13 40  1  0
 26 40  1  1
 25 41  2  0
 29 42  2  0
 32 43  1  1
 33 44  1  1
 35 45  2  0
 37 46  1  0
 39 47  1  0
 14 48  1  0
 38 48  1  0
 20 49  1  0
 36 49  1  0
 24 50  1  0
 28 50  1  0
 25 51  1  0
 31 51  1  1
 27 52  1  0
 35 52  1  0
 28 53  1  1
 30 53  1  1
 34 54  1  1
 36 54  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
M  END
> <Source_Id>
D02523

> <Synonyms>
Erythromycin acistrate (USAN)
 EA
 Erasis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin acistrate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3OC(=O)C)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]
1(C)O

> <MMDid>
32322

> <Molecular_Formula>
C57H105NO16

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.743339

$$$$

  SciTegic01210910592D

 66 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 52 59  1  0
 53 60  1  1
 54 61  1  1
 55 62  1  1
 56 63  1  1
 57 64  1  1
 58 65  2  0
 58 66  1  0
M  END
> <Source_Id>
D02524

> <Synonyms>
Erythromycin gluceptate (USP)
 Erythromycin glucoheptonate
 Ilotycin gluceptate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin gluceptate (USP)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.OC[C@H](O)[C@H](O)[C@@H]
(O)[C@H](O)[C@H](O)C(=O)O

> <MMDid>
32323

> <Molecular_Formula>
C44H81NO21

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
959.530114

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
  2 16  1  0
 20  3  1  1
 18 20  1  0
 21  4  1  1
 17 21  1  0
 22  5  1  1
 23  6  1  1
 24  7  1  1
 25  8  1  1
 17 26  1  0
 27 15  1  1
 16 28  1  0
 19 29  1  0
 20 30  1  0
 22 30  1  0
 23 31  1  0
 24 31  1  0
 26 32  1  0
 22 33  1  0
 25 34  1  0
 23 35  1  0
 24 36  1  0
 32 37  1  0
 38  9  1  1
 18 38  1  0
 35 38  1  0
 39 10  1  1
 19 39  1  0
 34 39  1  0
 40 11  1  1
 27 40  1  0
 33 40  1  0
 12 41  1  0
 13 41  1  0
 26 41  1  1
 28 42  2  0
 30 43  2  0
 33 44  1  1
 34 45  1  1
 36 46  2  0
 38 47  1  0
 40 48  1  0
 14 49  1  0
 39 49  1  0
 21 50  1  0
 37 50  1  0
 25 51  1  0
 29 51  1  0
 27 52  1  0
 36 52  1  0
 28 53  1  0
 32 53  1  1
 29 54  1  1
 31 54  1  1
 35 55  1  1
 37 55  1  1
M  END
> <Source_Id>
D02525

> <Synonyms>
Erythromycin propionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin propionate (USAN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
32324

> <Molecular_Formula>
C40H71NO14

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.487459

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  4  2  0
  3  4  1  0
  2  5  2  0
  6  7  2  0
  6  8  1  0
  3  9  2  0
  6 10  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  2  0
  4 14  1  0
  5 14  1  0
M  END
> <Source_Id>
D02526

> <Synonyms>
Guanofuracin
 Guanofuracin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanofuracin

> <Canonical_Smiles>
Cl.NC(=N)N\N=C\c1oc(cc1)N(=O)=O

> <MMDid>
32325

> <Molecular_Formula>
C6H8ClN5O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.03156771

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 12 18  1  0
 15 20  1  0
 19 21  2  0
  7 22  1  0
 10 22  1  0
  8 23  2  0
 16 23  1  0
 11 24  2  0
 14 24  1  0
 12 25  1  0
 17 25  1  0
 15 26  1  0
 19 26  1  0
 16 27  2  0
 19 27  1  0
 13 28  2  0
 13 29  1  0
 17 30  2  0
 18 31  2  0
 18 32  1  0
M  CHG  4  29  -1  32  -1  33   1  34   1
M  END
> <Source_Id>
D02527

> <Synonyms>
Aminopterin sodium (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminopterin sodium (INN)

> <Canonical_Smiles>
[Na+].[Na+].NC1=C2N=C(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C=NC2=NC(=N)N1

> <MMDid>
32326

> <Molecular_Formula>
C19H18N8Na2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.119557

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  2  0
  3  7  2  0
  6  7  1  0
  6  8  2  0
  2  9  2  0
  8  9  1  0
  4 10  2  0
  8 11  1  0
 11 12  2  0
 10 13  1  0
 11 14  1  0
 13 15  2  0
 13 16  2  0
  5 17  1  0
  9 17  1  0
  7 18  1  0
 10 18  1  0
M  END
> <Source_Id>
D02528

> <Synonyms>
Furylfuramide
 AF-2 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furylfuramide

> <Canonical_Smiles>
OC(=N)\C(=C/c1oc(cc1)N(=O)=O)\c2occc2

> <MMDid>
32327

> <Molecular_Formula>
C11H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.043323

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  2  0
  4 11  1  0
  6 11  2  0
  7 12  2  0
  8 13  2  0
 14 15  2  0
 14 16  1  0
  9 17  2  0
 14 18  1  0
 17 18  1  0
 12 19  1  0
 13 20  1  0
 19 21  2  0
 19 22  2  0
 20 23  2  0
 20 24  2  0
 10 25  1  0
 12 25  1  0
 11 26  1  0
 13 26  1  0
M  END
> <Source_Id>
D02529

> <Synonyms>
Panazon
 Panazon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panazon

> <Canonical_Smiles>
Cl.NC(=N)NN=C(\C=C\c1oc(cc1)N(=O)=O)\C=C\c2oc(cc2)N(=O)=O

> <MMDid>
32328

> <Molecular_Formula>
C14H13ClN6O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.05851171

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  2  0
  4 11  1  0
  6 11  2  0
  7 12  2  0
  8 13  2  0
 14 15  2  0
 14 16  1  0
  9 17  2  0
 14 18  1  0
 17 18  1  0
 12 19  1  0
 13 20  1  0
 19 21  2  0
 19 22  2  0
 20 23  2  0
 20 24  2  0
 10 25  1  0
 12 25  1  0
 11 26  1  0
 13 26  1  0
M  END
> <Source_Id>
D02534

> <Synonyms>
Difurazone
 Nitrovin
 Nitrovin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difurazone

> <Canonical_Smiles>
NC(=N)NN=C(\C=C\c1oc(cc1)N(=O)=O)\C=C\c2oc(cc2)N(=O)=O

> <MMDid>
32329

> <Molecular_Formula>
C14H12N6O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.081834

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  4  8  2  0
  5  9  2  0
 10 13  1  0
 11 13  1  0
 10 14  1  0
 12 14  1  0
  6 15  2  0
  7 16  2  0
 13 17  2  0
 15 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 11 18  1  0
 12 18  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
 15 20  1  0
  9 21  1  0
 16 21  1  0
M  CHG  2  18   1  22  -1
M  END
> <Source_Id>
D02535

> <Synonyms>
Timepidium bromide (JP15)
 Timepidium bromide hydrate
 Sesden (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timepidium bromide (JP15)

> <Canonical_Smiles>
O.[Br-].COC1CC(=C(c2cccs2)c3cccs3)C[N+](C)(C)C1

> <MMDid>
32330

> <Molecular_Formula>
C17H24BrNO2S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.0431836

$$$$

  SciTegic01210910592D

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  7 11  1  0
  4 12  1  0
  8 12  1  0
  5 13  1  0
 11 13  2  0
  6 14  1  0
 12 14  2  0
  9 15  2  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
  3 17  2  0
  9 17  1  0
  4 18  2  0
 10 18  1  0
  5 19  1  0
  6 20  1  0
 15 21  1  0
 16 22  1  0
  7 23  1  0
  8 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D02536

> <Synonyms>
Pyrithioxine hydrochloride (JAN)
 Pyrithioxine dihydrochloride hydrate
 Pyritinol dihydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrithioxine hydrochloride (JAN)

> <Canonical_Smiles>
O.Cl.Cl.Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

> <MMDid>
32331

> <Molecular_Formula>
C16H24Cl2N2O5S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.05037042

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 14 17  2  0
 15 18  2  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 23 25  2  0
 16 26  2  0
 17 26  1  0
 23 27  1  0
 18 28  1  0
 27 28  2  0
 12 29  1  0
 27 30  1  0
 29 30  2  0
 24 31  1  0
 30 31  1  0
 25 32  1  0
 19 33  1  0
 20 33  1  0
 21 33  1  0
 31 34  2  0
 22 37  1  0
 26 37  1  0
 28 38  1  0
 29 38  1  0
  4 39  1  0
 32 39  1  0
 35 39  2  0
 36 39  2  0
M  END
> <Source_Id>
D02537
DB04855

> <Synonyms>
Dronedarone (INN)
Dronedarone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Dronedarone (INN)

> <Canonical_Smiles>
CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(NS(=O)(=O)C)cc23

> <MMDid>
32332

> <Molecular_Formula>
C31H44N2O5S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.297094

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  2  0
  3  6  2  0
  7  8  1  0
  1  9  2  0
  2  9  1  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 11  2  0
  8 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  2  0
 11 19  1  0
 12 19  1  0
M  CHG  2  15  -1  20   1
M  END
> <Source_Id>
D02538

> <Synonyms>
Sodium nifurstyrenate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium nifurstyrenate

> <Canonical_Smiles>
[Na+].[O-]C(=O)c1ccc(\C=C\c2oc(cc2)N(=O)=O)cc1

> <MMDid>
32333

> <Molecular_Formula>
C13H8NNaO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.030019

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  3  8  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  5 10  2  0
  7 11  2  0
  5 12  1  0
 10 14  1  0
 13 14  2  0
 12 15  2  0
 13 15  1  0
 10 16  1  0
 11 16  1  0
 11 17  1  0
 13 18  1  0
 12 19  1  0
  8 20  1  0
  4 21  1  0
  6 21  1  0
 15 21  1  0
  7 22  1  0
  9 22  1  0
 14 22  1  0
 16 23  2  0
 17 24  2  0
 17 25  1  0
M  END
> <Source_Id>
D02539

> <Synonyms>
Clinafloxacin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clinafloxacin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(=O)O

> <MMDid>
32334

> <Molecular_Formula>
C17H18Cl2FN3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.07092562

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  2  5  2  0
  6  7  2  0
 11  1  1  1
  2 12  1  0
  8 12  2  0
  8 13  1  0
  9 13  1  0
  3 14  1  0
  4 14  1  0
  5 15  1  0
 11 15  1  0
 13 15  2  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 10 18  2  0
 17 19  2  0
 17 20  1  0
 18 20  1  0
 16 21  2  0
 19 21  1  0
 18 22  1  0
 23 24  1  0
 23 25  1  0
  9 26  1  0
 11 26  1  0
 10 27  1  0
 14 27  1  0
 19 27  1  0
 20 28  2  0
 22 29  2  0
 22 30  1  0
 21 31  1  0
 23 31  1  0
 32 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
D02540

> <Synonyms>
Garenoxacin mesilate hydrate (JAN)
 Garenoxacin mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Garenoxacin mesilate hydrate (JAN)

> <Canonical_Smiles>
O.C[C@@H]1NCc2cc(ccc12)c3ccc4C(=O)C(=CN(C5CC5)c4c3OC(F)F)C(=O)O.CS(=O)(=O)O

> <MMDid>
32335

> <Molecular_Formula>
C24H26F2N2O8S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.1377954

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  2  9  1  0
  7  9  1  0
  6 10  2  0
  8 11  2  0
  6 12  1  0
 10 14  1  0
 13 14  2  0
 12 15  2  0
 13 15  1  0
 10 16  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
  4 20  1  0
  9 20  1  0
  3 21  1  0
  8 21  1  0
 14 21  1  0
  5 22  1  0
  7 22  1  0
 15 22  1  0
 16 23  2  0
 17 24  2  0
 17 25  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  2  0
M  END
> <Source_Id>
D02541

> <Synonyms>
Lomefloxacin mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lomefloxacin mesylate (USAN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12.CS(=O)(=O)O

> <MMDid>
32336

> <Molecular_Formula>
C18H23F2N3O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.1275644

$$$$

  SciTegic01210910592D

 89 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  9  3  1  1
  8  9  1  0
 10  4  1  1
 10 12  1  0
 11 12  1  0
 11 13  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 14 16  1  0
  7 17  1  0
 13 18  1  0
  3 19  1  0
  5 20  1  1
  6 21  1  1
  7 22  1  1
 11 23  1  1
  4 24  1  0
  8 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
  9 29  1  0
 17 29  1  0
 10 30  1  0
 18 30  1  0
 15 31  1  1
 17 31  1  1
 16 32  1  1
 18 32  1  1
 33 37  1  0
 33 38  1  0
 34 39  1  0
 34 40  1  0
 41 35  1  1
 40 41  1  0
 42 36  1  1
 42 44  1  0
 43 44  1  0
 43 45  1  0
 37 47  1  0
 46 47  1  0
 38 48  1  0
 46 48  1  0
 39 49  1  0
 45 50  1  0
 35 51  1  0
 37 52  1  1
 38 53  1  1
 39 54  1  1
 43 55  1  1
 36 56  1  0
 40 57  1  1
 44 58  1  1
 45 59  1  1
 46 60  1  1
 41 61  1  0
 49 61  1  0
 42 62  1  0
 50 62  1  0
 47 63  1  1
 49 63  1  1
 48 64  1  1
 50 64  1  1
 65 69  1  0
 66 69  1  0
 67 69  2  0
 68 69  2  0
 70 74  1  0
 71 74  1  0
 72 74  2  0
 73 74  2  0
 75 79  1  0
 76 79  1  0
 77 79  2  0
 78 79  2  0
 80 84  1  0
 81 84  1  0
 82 84  2  0
 83 84  2  0
 85 89  1  0
 86 89  1  0
 87 89  2  0
 88 89  2  0
M  END
> <Source_Id>
D02542

> <Synonyms>
Tobramycin sulfate (USP)
 Nebcin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tobramycin sulfate (USP)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)C[C@H]1O.NC[C@@H]4O[C@@H](O[C@H]5[C@H](N)C[C@H](N)[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H
](N)[C@@H]6O)[C@@H]5O)[C@@H](N)C[C@H]4O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
32337

> <Molecular_Formula>
C36H84N10O38S5

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
10

> <O_Count>
38

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.355165

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  1  0
  3  7  1  0
  1  8  1  0
  9  4  1  1
 10  5  1  1
 10 12  1  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
  6 18  1  0
 17 18  1  0
  7 19  1  0
 17 19  1  0
  8 20  1  0
 14 21  1  0
 16 22  1  0
  2 23  1  0
  4 24  1  0
  6 25  1  1
 11 26  1  1
  7 27  1  1
 20 27  2  0
  5 28  1  0
  8 29  1  1
 12 30  1  1
 13 31  1  1
 14 32  1  1
 15 33  1  1
 16 34  1  1
 17 35  1  1
 20 36  1  0
  9 37  1  0
 22 37  1  0
 10 38  1  0
 21 38  1  0
 18 39  1  1
 22 39  1  1
 19 40  1  1
 21 40  1  1
M  END
> <Source_Id>
D02543

> <Synonyms>
Amikacin (USP/INN)
 AMK

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amikacin (USP/INN)

> <Canonical_Smiles>
NCC[C@@H](O)C(=N[C@H]1C[C@@H](N)[C@H](O[C@@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)O

> <MMDid>
32338

> <Molecular_Formula>
C22H43N5O13

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.28574

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  8  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 10 14  1  0
 12 14  1  0
 11 15  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
 13 18  1  0
 19  1  1  1
  7 19  1  0
 16 19  1  0
  6 20  1  0
  9 21  1  1
 10 22  1  1
 11 23  1  1
  2 24  1  0
 16 24  1  1
 12 25  1  1
 13 26  1  1
 19 27  1  0
  7 28  1  0
 18 28  1  0
  8 29  1  0
 17 29  1  0
 14 30  1  1
 17 30  1  1
 15 31  1  1
 18 31  1  1
M  END
> <Source_Id>
D02544

> <Synonyms>
Sisomicin (USAN/INN)
 SISO

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sisomicin (USAN/INN)

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC(=CC[C@@H]3N)CN)[C@H]2O)OC[C@]1(C)O

> <MMDid>
32339

> <Molecular_Formula>
C19H37N5O7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.2693

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 16  1  0
 14 16  1  0
  8 17  1  0
 14 17  1  0
 15 18  1  0
  9 19  1  0
 15 20  1  0
 13 21  1  0
 22  1  1  1
  6 22  1  0
 18 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  1
  2 26  1  0
 18 26  1  1
  8 27  1  1
 19 27  2  0
  9 28  1  1
 11 29  1  1
 12 30  1  1
 13 31  1  1
 14 32  1  1
 15 33  1  1
 19 34  1  0
 22 35  1  0
  6 36  1  0
 20 36  1  0
 10 37  1  0
 21 37  1  0
 16 38  1  1
 21 38  1  1
 17 39  1  1
 20 39  1  1
M  END
> <Source_Id>
D02545

> <Synonyms>
Isepamicin (USAN/INN)
 ISP

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isepamicin (USAN/INN)

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](N)C[C@@H]2N=C(O)[C@H](O)CN)OC[C@]1(C)O

> <MMDid>
32340

> <Molecular_Formula>
C22H43N5O12

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.290825

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  5  1  0
  6  3  1  1
  4  7  1  0
  7  5  1  1
  6  7  1  0
  3  8  1  0
  6  9  1  0
  9 10  1  1
  4 11  1  0
  9 11  1  0
  8 12  2  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
M  END
> <Source_Id>
D02546

> <Synonyms>
Kainic acid hydrate (JP15)
 Digenin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Kainic acid hydrate (JP15)

> <Canonical_Smiles>
O.CC(=C)[C@@H]1CN[C@H]([C@@H]1CC(=O)O)C(=O)O

> <MMDid>
32341

> <Molecular_Formula>
C10H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.110674

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  8  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  3 15  1  0
  9 15  1  0
 10 16  1  0
 13 16  2  0
 13 17  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 18 19  2  0
 11 20  2  0
 19 20  1  0
 15 21  1  0
 18 21  1  0
  5 22  1  0
  6 22  1  0
 12 22  1  0
  4 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D02547

> <Synonyms>
Pamaquine
 Plasmoquine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pamaquine

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12

> <MMDid>
32342

> <Molecular_Formula>
C19H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.231062

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 11  2  0
 10 12  2  0
  7 13  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 14 17  2  0
 10 18  1  0
 15 18  2  0
 11 19  1  0
 15 20  1  0
 12 21  1  0
 20 21  2  0
 14 22  1  0
 19 22  2  0
 19 23  1  0
 20 23  1  0
 17 24  1  0
 16 25  1  0
 23 25  2  0
 21 26  1  0
 22 26  1  0
  5 27  1  0
  6 27  1  0
 13 27  1  0
  4 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D02548

> <Synonyms>
Mepacrine dihydrochloride
 Quinacrine hydrochloride anhydrous
 Giardiasis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepacrine dihydrochloride

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCCC(C)N=C1c2ccc(Cl)cc2Nc3ccc(OC)cc13

> <MMDid>
32343

> <Molecular_Formula>
C23H32Cl3N3O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.16109513

$$$$

  SciTegic01210910592D

 50 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  2  0
 10 12  1  0
 13 14  2  0
 16  1  1  1
 11 16  1  0
  2 17  1  0
 12 17  2  0
 18  3  1  1
 19  4  1  1
 20  5  1  1
  6 21  1  0
  7 22  1  0
 15 23  2  0
 15 24  1  0
 13 25  1  0
 18 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 16 29  1  0
 19 29  1  0
 19 30  1  0
 20 30  1  0
 21 31  2  0
 27 31  1  0
 23 32  1  0
 27 32  2  0
 18 33  1  0
 20 33  1  0
 21 34  1  0
 28 34  2  0
 28 35  1  0
 17 36  1  0
 37  8  1  1
 35 37  1  0
 23 38  1  0
 36 38  2  0
 22 39  2  0
 24 40  1  0
 29 41  1  1
 30 42  1  1
 31 43  1  0
 32 44  1  0
 35 45  2  0
 36 46  1  0
  9 47  1  0
 25 47  1  1
 14 48  1  0
 37 48  1  0
 22 49  1  0
 33 49  1  1
 34 50  1  0
 37 50  1  0
M  END
> <Source_Id>
D02549

> <Synonyms>
Rifamycin (INN)
 Rifamycin SV

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifamycin (INN)

> <Canonical_Smiles>
CO[C@@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)\C

> <MMDid>
32344

> <Molecular_Formula>
C37H47NO12

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.309829

$$$$

  SciTegic01210910592D

 68 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  2  0
 12 14  1  0
 16 18  1  0
 17 19  1  0
 15 20  2  0
  1 24  1  0
  2 24  1  0
 23 24  1  0
 25  3  1  1
 13 25  1  0
  4 26  1  0
 14 26  2  0
 27  5  1  1
 28  6  1  1
 29  7  1  1
  8 30  1  0
  9 31  1  0
 21 32  2  0
 22 32  1  0
 21 33  1  0
 15 34  1  0
 27 34  1  0
 22 35  2  0
 36 37  2  0
 36 38  1  0
 33 39  2  0
 35 39  1  0
 36 40  1  0
 25 42  1  0
 28 42  1  0
 28 43  1  0
 29 43  1  0
 30 44  2  0
 37 44  1  0
 37 45  1  0
 41 45  1  0
 27 46  1  0
 29 46  1  0
 30 47  1  0
 38 47  2  0
 40 48  1  0
 41 48  2  0
 38 49  1  0
 26 50  1  0
 51 10  1  1
 49 51  1  0
 39 52  1  0
 40 52  2  0
 41 53  1  0
 50 53  2  0
 16 54  1  0
 17 54  1  0
 23 54  1  0
 18 55  1  0
 19 55  1  0
 32 55  1  0
 31 56  2  0
 33 57  1  0
 42 58  1  1
 43 59  1  1
 44 60  1  0
 45 61  2  0
 49 62  2  0
 50 63  1  0
 11 64  1  0
 34 64  1  1
 20 65  1  0
 51 65  1  0
 31 66  1  0
 46 66  1  1
 35 67  1  0
 48 67  1  0
 47 68  1  0
 51 68  1  0
M  END
> <Source_Id>
D02550

> <Synonyms>
Rifalazil (USAN/INN)
 RLZ

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifalazil (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5Oc6cc(cc(O)c6N=C5c4c3C2=O)N7CCN(CC(C)C)CC7)N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)\C

> <MMDid>
32345

> <Molecular_Formula>
C51H64N4O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.446991

$$$$

  SciTegic01210910592D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
  2 14  1  0
 15 16  2  0
 15 17  1  0
 18 19  2  0
 21  3  1  1
 16 21  1  0
  4 22  1  0
 17 22  2  0
 23  5  1  1
 24  6  1  1
 25  7  1  1
  8 26  1  0
  9 27  1  0
 10 28  1  0
 20 29  1  0
 18 30  1  0
 23 30  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 21 35  1  0
 24 35  1  0
 24 36  1  0
 25 36  1  0
 26 37  2  0
 32 37  1  0
 29 38  2  0
 31 38  1  0
 32 39  1  0
 34 39  2  0
 23 40  1  0
 25 40  1  0
 26 41  1  0
 33 41  2  0
 33 42  1  0
 22 43  1  0
 44 11  1  1
 42 44  1  0
 20 45  2  0
 34 46  1  0
 43 46  2  0
 27 47  2  0
 45 47  1  0
 13 48  1  0
 14 48  1  0
 27 48  1  0
 28 49  2  0
 35 50  1  1
 36 51  1  1
 37 52  1  0
 38 53  1  0
 39 54  1  0
 42 55  2  0
 43 56  1  0
 12 57  1  0
 30 57  1  1
 19 58  1  0
 44 58  1  0
 28 59  1  0
 40 59  1  1
 41 60  1  0
 44 60  1  0
M  END
> <Source_Id>
D02551

> <Synonyms>
Rifametane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifametane (USAN/INN)

> <Canonical_Smiles>
CCN(CC)\C(=N\N=C\c1c(O)c2c3C(=O)[C@@]4(C)O\C=C\[C@@H](OC)[C@H](C)[C@H](OC(=O)C)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)\C=C\C=C(\C)/C(=Nc1c(O)c2c(O)c(C)c3O4)O)\C

> <MMDid>
32346

> <Molecular_Formula>
C44H60N4O12

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.420776

$$$$

  SciTegic01210910592D

 57 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1 12  1  0
  2 13  1  0
 14 15  2  0
 14 16  1  0
 17 18  2  0
 19  3  1  1
 15 19  1  0
  4 20  1  0
 16 20  2  0
 21  5  1  1
 22  6  1  1
 23  7  1  1
  8 24  1  0
  9 25  1  0
 17 26  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 19 32  1  0
 22 32  1  0
 22 33  1  0
 23 33  1  0
 24 34  2  0
 28 34  1  0
 28 35  1  0
 31 35  2  0
 21 36  1  0
 23 36  1  0
 24 37  1  0
 29 37  2  0
 30 38  2  0
 31 38  1  0
 29 39  1  0
 20 40  1  0
 42 10  1  1
 39 42  1  0
 31 43  1  0
 40 43  2  0
 30 44  1  0
 41 44  2  0
 12 45  1  0
 13 45  1  0
 41 45  1  0
 25 46  2  0
 32 47  1  1
 33 48  1  1
 34 49  1  0
 35 50  1  0
 39 51  2  0
 40 52  1  0
 11 53  1  0
 26 53  1  1
 18 54  1  0
 42 54  1  0
 25 55  1  0
 36 55  1  1
 37 56  1  0
 42 56  1  0
 38 57  1  0
 41 57  1  0
M  END
> <Source_Id>
D02552

> <Synonyms>
Rifamexil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifamexil (USAN/INN)

> <Canonical_Smiles>
CCN(CC)c1nc2c(s1)c3N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@H](OC)\C=C\O[C@@]4(C)Oc5c(C)c(O)c(c3O)c2c5C4=O)\C

> <MMDid>
32347

> <Molecular_Formula>
C42H55N3O11S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.355733

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 12  1  0
  2 13  1  0
 14 15  2  0
 14 16  1  0
 17 18  2  0
 21  3  1  1
 15 21  1  0
  4 22  1  0
 16 22  2  0
 23  5  1  1
 24  6  1  1
 25  7  1  1
  8 26  1  0
  9 27  1  0
 19 28  2  0
 17 29  1  0
 23 29  1  0
 19 30  1  0
 20 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 21 35  1  0
 24 35  1  0
 24 36  1  0
 25 36  1  0
 26 37  2  0
 33 37  1  0
 28 38  1  0
 33 38  2  0
 23 39  1  0
 25 39  1  0
 26 40  1  0
 34 40  2  0
 34 41  1  0
 22 42  1  0
 43 10  1  1
 41 43  1  0
 28 44  1  0
 42 44  2  0
 12 45  1  0
 13 45  1  0
 31 45  1  0
 27 46  2  0
 31 47  2  0
 35 48  1  1
 36 49  1  1
 37 50  1  0
 38 51  1  0
 41 52  2  0
 42 53  1  0
 11 54  1  0
 29 54  1  1
 20 55  1  0
 30 55  1  0
 18 56  1  0
 43 56  1  0
 27 57  1  0
 39 57  1  1
 40 58  1  0
 43 58  1  0
M  END
> <Source_Id>
D02553

> <Synonyms>
Rifamide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifamide (USAN)

> <Canonical_Smiles>
CCN(CC)C(=O)COc1cc2N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@H](OC)\C=C\O[C@@]3(C)Oc4c(C)c(O)c(c2O)c1c4C3=O)\C

> <MMDid>
32348

> <Molecular_Formula>
C43H58N2O13

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.393893

$$$$

  SciTegic01210910592D

 57 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  2  0
 11 13  1  0
 14 16  2  0
 15 17  2  0
  1 19  1  0
 14 19  1  0
 18 19  2  0
 20  2  1  1
 12 20  1  0
  3 21  1  0
 13 21  2  0
 22  4  1  1
 23  5  1  1
 24  6  1  1
  7 25  1  0
  8 26  1  0
 15 27  1  0
 22 27  1  0
 18 28  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 34  2  0
 33 34  1  0
 20 35  1  0
 23 35  1  0
 23 36  1  0
 24 36  1  0
 25 37  2  0
 30 37  1  0
 30 38  1  0
 33 38  2  0
 22 39  1  0
 24 39  1  0
 25 40  1  0
 31 40  2  0
 31 41  1  0
 21 42  1  0
 43  9  1  1
 41 43  1  0
 28 44  2  0
 32 44  1  0
 33 45  1  0
 42 45  2  0
 16 46  1  0
 28 46  1  0
 34 46  1  0
 26 47  2  0
 35 48  1  1
 36 49  1  1
 37 50  1  0
 38 51  1  0
 41 52  2  0
 42 53  1  0
 10 54  1  0
 27 54  1  1
 17 55  1  0
 43 55  1  0
 26 56  1  0
 39 56  1  1
 40 57  1  0
 43 57  1  0
M  END
> <Source_Id>
D02554

> <Synonyms>
Rifaximin (USAN/INN)
 Xifaxsan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rifaximin (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)\C(=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)\C)c5c(nc6cc(C)ccn56)c4c3C2=O

> <MMDid>
32349

> <Molecular_Formula>
C43H51N3O11

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.352362

$$$$

  SciTegic01210910592D

 51 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  4 13  2  0
 14 16  1  0
 15 17  1  0
 26  2  1  1
 19 27  1  0
 20 27  1  0
 21 27  1  0
  4 28  1  0
 18 28  2  0
  5 29  2  0
  6 29  1  0
  9 30  2  0
 10 30  1  0
  7 31  2  0
  8 31  1  0
 11 32  2  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 33 34  2  0
 35  3  1  1
 26 35  1  0
 19 37  1  0
 22 37  1  0
 33 37  1  0
 28 38  1  0
 34 39  1  0
 23 40  1  0
 24 40  2  0
 23 41  2  0
 25 42  2  0
 14 43  1  0
 15 43  1  0
 29 43  1  0
 16 44  1  0
 17 44  1  0
 30 44  1  0
 22 45  1  0
 24 45  1  0
 41 45  1  0
 25 46  1  0
 31 46  1  0
 36 46  1  0
 35 47  1  0
 36 47  1  0
 42 47  1  0
 26 48  1  0
 36 49  2  0
 20 50  1  0
 32 50  1  0
 21 51  1  0
 37 51  1  0
M  END
> <Source_Id>
D02555

> <Synonyms>
Posaconazole (USAN/INN)
 Noxafil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Posaconazole (USAN/INN)

> <Canonical_Smiles>
CC[C@H]([C@@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(C5)c7ccc(F)cc7F)cc4

> <MMDid>
32350

> <Molecular_Formula>
C37H42F2N8O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
8

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.3297084

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
 14  1  1  1
  2 15  2  0
  3 15  1  0
  9 15  1  0
  4 16  2  0
  5 16  1  0
  6 17  1  0
  8 17  2  0
  7 18  1  0
  8 19  1  0
 18 19  2  0
 10 20  2  0
 16 20  1  0
 14 21  1  0
 11 22  1  0
 14 22  1  0
 18 22  1  0
 17 23  1  0
 19 24  1  0
  9 25  3  0
 12 26  1  0
 13 26  2  0
 12 27  2  0
 20 28  1  0
 21 28  2  0
 11 29  1  0
 13 29  1  0
 27 29  1  0
 22 30  1  1
 10 31  1  0
 21 31  1  0
M  END
> <Source_Id>
D02556

> <Synonyms>
Ravuconazole

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ravuconazole

> <Canonical_Smiles>
C[C@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4ccc(F)cc4F

> <MMDid>
32351

> <Molecular_Formula>
C22H17F2N5OS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.1121874

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  2  0
  9 13  1  0
  4 14  2  0
  5 15  2  0
 14 15  1  0
 13 16  1  0
 11 17  2  0
 14 17  1  0
 10 18  1  0
 11 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D02557

> <Synonyms>
Chlormidazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlormidazole (INN)

> <Canonical_Smiles>
Cc1nc2ccccc2n1Cc3ccc(Cl)cc3

> <MMDid>
32352

> <Molecular_Formula>
C15H13ClN2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.07672571

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 11  2  1  1
  8 12  1  0
 10 12  2  0
 11 12  1  0
  9 13  2  0
 10 13  1  0
  3 15  1  0
  4 15  1  0
 11 15  1  0
  5 16  1  0
  6 16  1  0
 14 16  1  0
 14 17  2  0
 13 18  1  0
 14 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 19 23  1  1
 20 24  1  1
 21 25  2  0
 21 26  1  0
 22 27  2  0
 22 28  1  0
M  END
> <Source_Id>
D02558

> <Synonyms>
Rivastigmine tartrate
 Exelon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rivastigmine tartrate

> <Canonical_Smiles>
CCN(C)C(=O)Oc1cccc(c1)[C@@H](C)N(C)C.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32353

> <Molecular_Formula>
C18H28N2O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.184568

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  3  8  1  0
  5  8  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
  6 12  1  0
  9 12  1  0
 11 12  1  0
  7 13  1  0
 11 14  2  0
 10 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D02559

> <Synonyms>
Toloxatone (INN)
 Humoryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Toloxatone (INN)

> <Canonical_Smiles>
Cc1cccc(c1)N2CC(CO)OC2=O

> <MMDid>
32354

> <Molecular_Formula>
C11H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.089544

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2  9  1  0
  3  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  2  0
  9 13  1  0
 10 14  1  0
 12 14  2  0
 12 15  1  0
  4 16  1  0
  5 16  1  0
  1 17  1  0
 11 17  1  0
 13 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D02560

> <Synonyms>
Brofaromine (INN)
 Consonar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brofaromine (INN)

> <Canonical_Smiles>
COc1cc(Br)c2oc(cc2c1)C3CCNCC3

> <MMDid>
32355

> <Molecular_Formula>
C14H16BrNO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.0364416

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
 13 15  1  0
  6 16  1  0
  7 16  1  0
  8 16  1  0
 13 17  2  0
  9 18  1  0
 10 18  1  0
M  END
> <Source_Id>
D02561
DB01171

> <Synonyms>
Moclobemide (USAN/INN)
 Aurorix (TN)
Moclobemide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Moclobemide (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(cc1)C(=O)NCCN2CCOCC2

> <MMDid>
32356

> <Molecular_Formula>
C13H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.09785571

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  3  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  2  9  1  0
  5 10  2  0
  7 10  1  0
  6 11  2  0
 10 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 12 13  1  1
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D02562

> <Synonyms>
Rasagiline mesylate (USAN)
 Azilect (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rasagiline mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.C#CCN[C@H]1CCc2ccccc12

> <MMDid>
32357

> <Molecular_Formula>
C13H17NO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.092915

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 12  1  0
 12  9  1  1
  6 13  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
 10 19  1  0
 14 19  1  0
 13 20  1  1
 14 21  2  0
  1 22  1  0
  9 22  1  0
  7 23  1  0
 11 23  1  0
 12 24  1  0
 14 24  1  0
M  END
> <Source_Id>
D02563

> <Synonyms>
Befloxatone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Befloxatone (INN)

> <Canonical_Smiles>
COC[C@@H]1CN(C(=O)O1)c2ccc(OCC[C@H](O)C(F)(F)F)cc2

> <MMDid>
32358

> <Molecular_Formula>
C15H18F3NO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.1137086

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  3  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  7 11  2  0
  8 11  1  0
 10 11  1  0
  2 12  1  0
  9 12  1  0
 10 12  1  0
M  END
> <Source_Id>
D02564

> <Synonyms>
Pargyline hydrochloride (USAN)
 Eutonyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pargyline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(CC#C)Cc1ccccc1

> <MMDid>
32359

> <Molecular_Formula>
C11H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.08147671

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  7  2  0
  6  8  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  2  0
 16 18  1  0
 13 19  2  0
 17 19  1  0
  1 20  1  0
  2 20  1  0
 16 20  1  0
 17 20  1  0
  3 21  1  0
  4 21  1  0
 14 21  1  0
 15 22  1  0
 18 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D02565

> <Synonyms>
Dimetacrine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetacrine (INN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2C(C)(C)c3ccccc13

> <MMDid>
32360

> <Molecular_Formula>
C20H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.209598

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  3 10  1  0
  3 11  1  0
  4 15  1  0
 12 15  2  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 16 19  2  0
 20 10  1  1
 17 20  1  0
 19 20  1  0
 18 21  1  0
 13 22  3  0
  1 23  1  0
  2 23  1  0
 11 23  1  0
 14 24  1  0
 20 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
M  END
> <Source_Id>
D02567

> <Synonyms>
Escitalopram oxalate (USAN)
 Lexapro (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Escitalopram oxalate (USAN)

> <Canonical_Smiles>
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3.OC(=O)C(=O)O

> <MMDid>
32361

> <Molecular_Formula>
C22H23FN2O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.1591012

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  4 16  2  0
  5 16  1  0
  6 17  2  0
  7 17  1  0
 18 14  1  1
 15 18  1  0
  2 19  1  0
  3 20  2  0
 19 21  2  0
 20 21  1  0
 16 22  1  0
 17 23  1  0
  8 24  1  0
 22 24  1  0
  9 25  1  0
 10 25  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 22 28  2  0
 15 29  1  0
 20 29  1  0
 18 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D02568

> <Synonyms>
Flesinoxan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flesinoxan (INN)

> <Canonical_Smiles>
OC[C@H]1COc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2O1

> <MMDid>
32362

> <Molecular_Formula>
C22H26FN3O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.1907352

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  2 13  1  0
 10 13  1  0
 13 11  1  1
 14  3  1  1
 12 14  1  0
  4 15  1  0
  5 16  1  0
  6 18  1  0
 17 18  2  0
  7 19  2  0
 17 19  1  0
  8 20  1  0
 10 20  1  0
 14 20  1  0
  9 21  1  0
 12 21  1  0
 17 21  1  0
 11 22  1  0
 15 22  1  0
 16 22  1  0
 15 23  2  0
 16 24  2  0
M  END
> <Source_Id>
D02569

> <Synonyms>
Sunepitron hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sunepitron hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C1CCC(=O)N1C[C@@H]2CC[C@@H]3CN(CCN3C2)c4ncccn4

> <MMDid>
32363

> <Molecular_Formula>
C17H24ClN5O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.16185271

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 11 16  1  0
 15 16  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
 14 18  1  0
 16 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D02570

> <Synonyms>
Desvenlafaxine succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desvenlafaxine succinate (USAN)

> <Canonical_Smiles>
O.CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2.OC(=O)CCC(=O)O

> <MMDid>
32364

> <Molecular_Formula>
C20H33NO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.225704

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  5 11  1  0
  1 13  1  0
  2 13  1  0
 12 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 12 16  1  0
 10 17  1  0
 11 17  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
  3 19  1  0
  4 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D02571

> <Synonyms>
Sibutramine hydrochloride (USAN)
 Sibutramine hydrochloride monohydrate
 Meridia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sibutramine hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2

> <MMDid>
32365

> <Molecular_Formula>
C17H29Cl2NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.16261942

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
  7 14  1  0
  9 14  1  0
  2 15  1  0
 12 15  1  0
  8 16  1  0
 11 16  1  0
 10 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D02572

> <Synonyms>
Viloxazine hydrochloride (USAN)
 Vivalan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Viloxazine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOc1ccccc1OCC2CNCCO2

> <MMDid>
32366

> <Molecular_Formula>
C13H20ClNO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.11317171

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
 18 14  1  1
 15 19  1  0
 18 19  1  0
 12 20  1  0
 14 20  1  0
  2 21  1  0
 16 21  1  0
 13 22  1  0
 18 22  1  0
 17 23  1  0
 19 23  1  1
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D02573

> <Synonyms>
Reboxetine mesylate (USAN)
 Reboxetine mesilate
 Vestra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Reboxetine mesylate (USAN)

> <Canonical_Smiles>
CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3.CS(=O)(=O)O

> <MMDid>
32367

> <Molecular_Formula>
C20H27NO6S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.15591

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  1  0
  1 14  1  0
  8 14  2  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 17 12  1  1
 15 17  1  0
  2 18  1  0
 13 18  1  0
 16 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D02574

> <Synonyms>
Atomoxetine hydrochloride (JAN/USAN)
 Tomoxetine hydrochloride
 Strattera (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atomoxetine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CNCC[C@H](Oc1ccccc1C)c2ccccc2

> <MMDid>
32368

> <Molecular_Formula>
C17H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.13899171

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  1  0
 11 12  2  0
  7 13  1  0
 11 15  1  0
 14 15  2  0
  8 16  2  0
 12 17  1  0
  9 18  2  0
 16 18  1  0
 14 19  1  0
 17 19  2  0
 10 20  1  0
 16 21  1  0
 17 21  1  0
 15 22  1  0
 13 23  1  0
 21 23  1  0
  1 24  1  0
 18 24  1  0
 20 25  2  0
 20 26  1  0
 19 29  1  0
 24 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D02575

> <Synonyms>
Tianeptine (INN)
 Stablon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tianeptine (INN)

> <Canonical_Smiles>
CN1c2ccccc2C(NCCCCCCC(=O)O)c3ccc(Cl)cc3S1(=O)=O

> <MMDid>
32369

> <Molecular_Formula>
C21H25ClN2O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.12235671

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  5 17  1  0
 15 17  2  0
  6 18  2  0
 15 18  1  0
 13 19  2  0
  1 20  1  0
 14 20  1  0
 16 20  1  0
  7 21  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 12 22  1  0
 15 22  1  0
  8 23  1  0
 16 23  1  0
 19 23  1  0
 14 24  2  0
 16 25  2  0
M  END
> <Source_Id>
D02576

> <Synonyms>
Eptapirone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eptapirone (INN)

> <Canonical_Smiles>
CN1C(=O)C=NN(CCCCN2CCN(CC2)c3ncccn3)C1=O

> <MMDid>
32370

> <Molecular_Formula>
C16H23N7O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.191323

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  4 15  1  0
 14 15  2  0
  5 16  2  0
 14 16  1  0
  6 17  2  0
  7 18  2  0
 17 18  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 17 24  1  0
 19 24  2  0
  8 25  1  0
  9 25  1  0
 10 25  1  0
 11 26  1  0
 12 26  1  0
 16 26  1  0
 13 27  1  0
 18 27  1  0
 19 27  1  0
 19 28  1  0
M  END
> <Source_Id>
D02577

> <Synonyms>
Flibanserin (USAN/INN)
 Ectris (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flibanserin (USAN/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1CCN3CCN(CC3)c4cccc(c4)C(F)(F)F

> <MMDid>
32371

> <Molecular_Formula>
C20H21F3N4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1667456

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  1 11  1  0
  4 12  1  0
  6 12  1  0
  5 13  2  0
  8 13  1  0
  7 14  1  0
 10 14  2  0
 10 15  1  0
 12 15  2  0
 13 15  1  0
  9 16  1  0
 11 16  2  0
 11 17  1  0
  2 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D02578

> <Synonyms>
Agomelatine (INN)
 Valdoxan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Agomelatine (INN)

> <Canonical_Smiles>
COc1ccc2cccc(CCN=C(C)O)c2c1

> <MMDid>
32372

> <Molecular_Formula>
C15H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.125929

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  7  9  2  0
  5 10  2  0
  6 10  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
  8 13  1  0
 12 14  1  0
 13 14  1  0
 11 15  2  0
 12 16  2  0
  9 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D02580
DB01247

> <Synonyms>
Isocarboxazid (INN)
 Marplan (TN)
Isocarboxazid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Isocarboxazid (INN)

> <Canonical_Smiles>
Cc1onc(c1)C(=O)NNCc2ccccc2

> <MMDid>
32373

> <Molecular_Formula>
C12H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.100777

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3 14  1  0
  9 14  2  0
 10 14  1  0
  4 15  2  0
  9 15  1  0
 12 15  1  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
 11 18  1  0
 13 18  1  0
 10 20  3  0
 11 21  1  0
 16 21  1  0
 19 21  1  0
 19 22  2  0
  1 23  1  0
 13 23  1  0
 12 24  1  0
 17 24  1  0
 18 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D02581

> <Synonyms>
Cimoxatone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cimoxatone (INN)

> <Canonical_Smiles>
COCC1CN(C(=O)O1)c2ccc(OCc3cccc(c3)C#N)cc2

> <MMDid>
32374

> <Molecular_Formula>
C19H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.126658

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 12 13  2  0
  6 18  2  0
  7 18  1  0
 16 18  1  0
  8 19  1  0
 14 19  2  0
  4 20  2  0
  5 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
 22 23  2  0
 15 24  1  0
 22 24  1  0
 19 25  1  0
 23 26  1  0
 12 27  1  0
 17 27  2  0
 13 28  1  0
 15 28  1  0
 17 28  1  0
 16 29  1  0
 24 29  1  0
 20 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D02582

> <Synonyms>
Fenticonazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenticonazole (INN)

> <Canonical_Smiles>
Clc1ccc(C(Cn2ccnc2)OCc3ccc(Sc4ccccc4)cc3)c(Cl)c1

> <MMDid>
32375

> <Molecular_Formula>
C24H20Cl2N2OS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.06733942

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 12 13  2  0
  6 18  2  0
  7 18  1  0
 16 18  1  0
  8 19  1  0
 14 19  2  0
  4 20  2  0
  5 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
 22 23  2  0
 15 24  1  0
 22 24  1  0
 19 25  1  0
 23 26  1  0
 12 27  1  0
 17 27  2  0
 13 28  1  0
 15 28  1  0
 17 28  1  0
 16 29  1  0
 24 29  1  0
 20 30  1  0
 21 30  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
M  END
> <Source_Id>
D02583

> <Synonyms>
Fenticonazole nitrate (USAN)
 Lomexin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenticonazole nitrate (USAN)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(C(Cn2ccnc2)OCc3ccc(Sc4ccccc4)cc3)c(Cl)c1

> <MMDid>
32376

> <Molecular_Formula>
C24H21Cl2N3O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.06298342

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  7  8  2  0
  1 13  2  0
  2 13  1  0
  3 14  1  0
  9 14  1  0
  9 15  2  0
 11 15  1  0
 13 15  1  0
  4 16  2  0
  5 16  1  0
  6 17  1  0
 10 17  2  0
 10 18  1  0
 14 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
  7 22  1  0
 12 22  2  0
  8 23  1  0
 11 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D02584

> <Synonyms>
Aliconazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aliconazole (INN)

> <Canonical_Smiles>
Clc1ccc(cc1)\C(=C\c2ccc(Cl)cc2Cl)\Cn3ccnc3

> <MMDid>
32377

> <Molecular_Formula>
C18H13Cl3N2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.01443113

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
  8 15  1  0
  9 15  1  0
 14 15  1  0
 12 16  1  0
 10 17  1  0
 11 17  2  0
 10 18  2  0
  8 19  1  0
 11 19  1  0
 18 19  1  0
 15 20  1  0
  9 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D02585

> <Synonyms>
Vibunazole
 Bay N-7133

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vibunazole

> <Canonical_Smiles>
CC(C)(C)C(O)(COc1ccc(Cl)cc1)Cn2cncn2

> <MMDid>
32378

> <Molecular_Formula>
C15H20ClN3O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.12440471

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  1  0
  7 13  2  0
  6 14  1  0
  7 15  1  0
 14 15  2  0
 16 14  1  1
 17  8  1  1
 11 17  1  0
 16 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
  9 21  1  0
 10 21  2  0
  9 22  2  0
  8 23  1  0
 10 23  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D02586

> <Synonyms>
Alteconazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alteconazole (INN)

> <Canonical_Smiles>
Clc1ccc(cc1)[C@]2(Cn3cncn3)O[C@@H]2c4ccc(Cl)cc4Cl

> <MMDid>
32379

> <Molecular_Formula>
C17H12Cl3N3O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.00459513

$$$$

  SciTegic01210910592D

116129  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
 20  1  1  1
 21  2  1  1
 22  3  1  1
 13 23  2  0
 19 23  1  0
 24  7  1  1
 14 24  1  0
  9 25  1  0
 14 25  1  0
 10 26  1  0
 26 23  1  1
 27  8  1  1
 28 15  1  1
 27 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 15 32  1  0
 13 33  1  0
 17 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 29 37  1  0
 21 38  1  0
 30 38  1  0
 22 39  1  0
 31 39  1  0
 40  4  1  1
 11 40  1  0
 24 40  1  0
 28 40  1  0
 41  5  1  1
 26 41  1  0
 32 41  1  0
 12 42  1  0
 27 42  1  0
 41 42  1  0
 29 43  1  1
 30 44  1  1
 31 45  1  1
 32 46  1  1
 33 47  2  0
 42 48  1  1
  6 49  1  0
 37 49  1  1
 19 50  1  0
 33 50  1  0
 20 51  1  0
 35 51  1  0
 21 52  1  0
 34 52  1  0
 22 53  1  0
 36 53  1  0
 25 54  1  1
 34 54  1  1
 35 55  1  1
 39 55  1  1
 36 56  1  1
 38 56  1  1
 63 64  1  0
 65 67  1  0
 66 68  1  0
 76 57  1  1
 77 58  1  1
 78 59  1  1
 69 79  2  0
 75 79  1  0
 80 63  1  1
 70 80  1  0
 65 81  1  0
 70 81  1  0
 66 82  1  0
 82 79  1  1
 83 64  1  1
 84 71  1  1
 83 84  1  0
 72 85  1  0
 73 86  1  0
 74 87  1  0
 71 88  1  0
 69 89  1  0
 73 90  1  0
 72 91  1  0
 74 92  1  0
 76 93  1  0
 85 93  1  0
 77 94  1  0
 86 94  1  0
 78 95  1  0
 87 95  1  0
 96 60  1  1
 67 96  1  0
 80 96  1  0
 84 96  1  0
 97 61  1  1
 82 97  1  0
 88 97  1  0
 68 98  1  0
 83 98  1  0
 97 98  1  0
 85 99  1  1
 86100  1  1
 87101  1  1
 88102  1  1
 89103  2  0
 98104  1  1
 62105  1  0
 93105  1  1
 75106  1  0
 89106  1  0
 76107  1  0
 91107  1  0
 77108  1  0
 90108  1  0
 78109  1  0
 92109  1  0
 81110  1  1
 90110  1  1
 91111  1  1
 95111  1  1
 92112  1  1
 94112  1  1
113115  1  0
114115  1  0
115116  2  0
M  END
> <Source_Id>
D02587

> <Synonyms>
Metildigoxin (JP15)
 Lanirapid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metildigoxin (JP15)

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C)O[C@H]1C.CO[C@@H]9[
C@H](O)C[C@@H](O[C@@H]%10[C@H](O)C[C@@H](O[C@@H]%11[C@H](O)C[C@@H](O[C@@H]%12CC[C@@]%13(C)[C@@H](CC[C@H]%14[C@H]%13C[C@H](O)[C@]%15(C)[C@@H](CC[C@]%14%15O)C%16=CC(=O)OC%16)C%12)O[C@H]%11C)O[C@H]%10C)O
[C@H]9C.CC(=O)C

> <MMDid>
32380

> <Molecular_Formula>
C87H138O29

> <H_Count>
138

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
0

> <O_Count>
29

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1646.932385

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  9  1  1  1
  5 10  1  0
  6 10  2  0
 11  5  1  1
  7 12  1  0
  3 13  1  0
 13 14  1  1
  9 15  1  0
 12 16  1  1
 11 17  1  0
 14 18  2  0
  6 19  1  0
  8 19  2  0
  8 20  1  0
 10 20  1  0
 11 21  1  0
 16 21  2  0
 12 22  1  0
 15 22  2  0
  4 23  1  0
 13 23  1  0
 17 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  2  0
  7 28  1  0
  9 28  1  0
M  END
> <Source_Id>
D02588

> <Synonyms>
Montirelin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Montirelin (INN)

> <Canonical_Smiles>
C[C@@H]1SC[C@@H](N=C1O)C(=N[C@H](Cc2cnc[nH]2)C(=O)N3CCC[C@@H]3C(=N)O)O

> <MMDid>
32381

> <Molecular_Formula>
C17H24N6O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.157975

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  9  1  0
  7 10  2  0
  8 11  2  0
  7 12  1  0
  8 13  1  0
  6 14  1  0
 17 19  1  0
 18 19  1  0
  9 20  1  0
 15 21  1  0
 16 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  2  0
 13 26  2  0
 15 27  2  0
 16 28  2  0
 21 29  1  0
 23 29  2  0
 25 29  1  0
 22 30  1  0
 24 30  2  0
 26 30  1  0
 20 31  1  0
 27 32  1  0
 28 33  1  0
 14 34  1  0
 20 35  1  1
 21 36  2  0
 22 37  2  0
 31 38  2  0
 32 39  2  0
 33 40  2  0
  3 41  1  0
 32 41  1  0
  4 42  1  0
 33 42  1  0
 17 43  1  0
 23 43  1  0
 18 44  1  0
 24 44  1  0
 19 45  1  0
 31 45  1  0
 25 46  1  0
 27 46  1  0
 26 47  1  0
 28 47  1  0
M  END
> <Source_Id>
D02589

> <Synonyms>
Cromoglicate lisetil (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cromoglicate lisetil (INN)

> <Canonical_Smiles>
CCOC(=O)C1=CC(=O)c2c(OCC(COc3cccc4OC(=CC(=O)c34)C(=O)OCC)OC(=O)[C@H](N)CCCCN)cccc2O1

> <MMDid>
32382

> <Molecular_Formula>
C33H36N2O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.226828

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  1 17  1  0
  2 17  1  0
 15 17  1  0
 18  3  1  1
  4 19  1  0
  9 20  2  0
 10 20  1  0
 13 20  1  0
 11 21  2  0
 12 21  1  0
 15 21  1  0
 14 22  1  0
 16 22  2  0
  7 23  2  0
 16 24  1  0
  8 25  2  0
 23 25  1  0
 23 26  1  0
 24 26  1  0
 18 27  1  0
 24 28  2  0
 25 29  1  0
 18 30  1  0
 26 30  2  0
 19 31  2  0
 27 32  2  0
 31 32  1  0
 19 33  1  0
 27 33  1  0
 28 33  1  0
 22 34  1  0
 28 34  1  0
M  END
> <Source_Id>
D02590

> <Synonyms>
Israpafant (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Israpafant (JAN/INN)

> <Canonical_Smiles>
CC(C)Cc1ccc(CCc2cc3C(=N[C@@H](C)c4nnc(C)n4c3s2)c5ccccc5Cl)cc1

> <MMDid>
32383

> <Molecular_Formula>
C28H29ClN4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.18014471

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9 10  2  0
  5 11  2  0
 16  1  1  1
 12 16  1  0
  2 17  1  0
  7 18  1  0
 13 18  2  0
  9 19  1  0
 13 19  1  0
 20  8  1  1
 21 12  1  1
 20 21  1  0
  6 22  2  0
 14 23  1  0
 15 24  1  0
 22 25  1  0
 26  3  1  1
 10 26  1  0
 18 26  1  0
 27  4  1  1
 14 27  1  0
 21 27  1  0
 20 28  1  0
 23 28  1  0
 26 28  1  0
 16 29  1  0
 24 29  1  0
 27 29  1  0
 28 30  1  1
 17 31  2  0
 19 32  2  0
 23 33  1  1
 24 34  2  0
 25 35  2  0
 11 36  1  0
 22 36  1  0
 15 37  1  0
 17 37  1  0
 25 38  1  0
 29 38  1  1
M  END
> <Source_Id>
D02591

> <Synonyms>
Dexamethasone acefurate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone acefurate (USAN/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)COC(=O)C

> <MMDid>
32384

> <Molecular_Formula>
C29H33FO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.2159482

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  2  0
 18  1  1  1
 13 18  1  0
  7 19  2  0
  8 19  1  0
 16 19  1  0
  9 20  1  0
 14 20  2  0
 11 21  1  0
 14 21  1  0
 22 10  1  1
 23 13  1  1
 22 23  1  0
 15 24  1  0
 17 25  1  0
 26  2  1  1
 12 26  1  0
 20 26  1  0
 27  3  1  1
 15 27  1  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
 26 28  1  0
 18 29  1  0
 25 29  1  0
 27 29  1  0
 28 30  1  1
 21 31  2  0
 24 32  1  1
 25 33  2  0
 29 34  1  1
 16 35  1  0
 17 35  1  0
M  END
> <Source_Id>
D02592

> <Synonyms>
Dexamethasone beloxil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone beloxil (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COCc5ccccc5

> <MMDid>
32385

> <Molecular_Formula>
C29H35FO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.2468532

$$$$

  SciTegic01210910592D

 57 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  7 11  1  0
 10 11  2  0
  8 12  1  0
  5 13  2  0
 12 14  2  0
 13 14  1  0
 15 17  1  0
 15 18  1  0
  6 19  2  0
 12 19  1  0
 10 20  1  0
 16 20  2  0
 11 21  1  0
 16 21  1  0
  1 23  1  0
 13 23  1  0
  2 24  1  0
 14 24  1  0
  9 25  1  0
 15 25  1  0
  8 26  1  0
 16 26  1  0
 22 26  2  0
 29 30  2  0
 31 32  1  0
 29 35  1  0
 33 35  2  0
 30 36  1  0
 33 37  1  0
 36 37  2  0
 34 38  1  0
 31 39  2  0
 38 40  2  0
 39 40  1  0
 41 43  1  0
 41 44  1  0
 32 45  2  0
 38 45  1  0
 36 46  1  0
 42 46  2  0
 37 47  1  0
 42 47  1  0
 27 49  1  0
 39 49  1  0
 28 50  1  0
 40 50  1  0
 35 51  1  0
 41 51  1  0
 34 52  1  0
 42 52  1  0
 48 52  2  0
M  CHG  4  21  -1  47  -1  53   1  54   1
M  END
> <Source_Id>
D02593

> <Synonyms>
Pantoprazole Sodium Hydrate (JAN)
 Pantoprazole sodium (USAN)
 Protonix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pantoprazole Sodium Hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Na+].[Na+].COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[n-]2)c1OC.COc4ccnc(CS(=O)c5nc6ccc(OC(F)F)cc6[n-]5)c4OC

> <MMDid>
32386

> <Molecular_Formula>
C32H34F4N6Na2O11S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
11

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.1458538

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  1 15  1  0
  2 15  1  0
  7 16  2  0
  8 16  1  0
 13 16  1  0
  9 17  1  0
 11 17  2  0
 11 18  1  0
 14 19  1  0
 10 20  1  0
 18 20  2  0
 12 21  2  0
 18 22  1  0
 19 22  2  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 12 25  1  0
 23 25  2  0
 20 26  1  0
 21 26  1  0
 24 27  2  0
  3 28  1  0
 14 28  1  0
 13 29  1  0
 17 29  1  0
 15 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D02594

> <Synonyms>
Abecarnil (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Abecarnil (INN)

> <Canonical_Smiles>
COCc1c(ncc2[nH]c3ccc(OCc4ccccc4)cc3c12)C(=O)OC(C)C

> <MMDid>
32387

> <Molecular_Formula>
C24H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.173608

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  8  1  0
  4  8  2  0
  6  9  1  0
  7  9  1  0
  5 10  2  0
  8 10  1  0
  6 11  1  0
  9 12  1  0
  7 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D02595

> <Synonyms>
Mephenesin (INN)
 Tolserol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mephenesin (INN)

> <Canonical_Smiles>
Cc1ccccc1OCC(O)CO

> <MMDid>
32388

> <Molecular_Formula>
C10H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.094295

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 13 14  1  0
  1 15  1  0
  9 15  2  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
  2 19  1  0
  3 19  1  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
M  END
> <Source_Id>
D02599

> <Synonyms>
Orphenadrine hydrochloride
 Disipal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orphenadrine hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCOC(c1ccccc1)c2ccccc2C

> <MMDid>
32389

> <Molecular_Formula>
C18H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.15464171

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
  9 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  1  0
 13 17  1  0
 14 17  2  0
  9 18  1  0
 15 18  2  0
 14 19  1  0
 18 20  2  0
M  END
> <Source_Id>
D02600

> <Synonyms>
Demoxepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Demoxepam (USAN/INN)

> <Canonical_Smiles>
OC1=Nc2ccc(Cl)cc2C(=N(=O)C1)c3ccccc3

> <MMDid>
32390

> <Molecular_Formula>
C15H11ClN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.05090571

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 10 13  1  0
 11 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D02601

> <Synonyms>
Phenothiazine (INN)
 Nemazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenothiazine (INN)

> <Canonical_Smiles>
N1c2ccccc2Sc3ccccc13

> <MMDid>
32391

> <Molecular_Formula>
C12H9NS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.04557

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  2  0
  8 14  2  0
  9 15  2  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D02602

> <Synonyms>
Fenethazine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenethazine (INN)

> <Canonical_Smiles>
CN(C)CCN1c2ccccc2Sc3ccccc13

> <MMDid>
32392

> <Molecular_Formula>
C16H18N2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.119069

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 16 18  1  0
  3 19  1  0
  4 19  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D02603

> <Synonyms>
Diethazine hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diethazine hydrochloride

> <Canonical_Smiles>
Cl.CCN(CC)CCN1c2ccccc2Sc3ccccc13

> <MMDid>
32393

> <Molecular_Formula>
C18H23ClN2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.12704671

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
  1 14  1  0
  9 15  1  0
 13 15  2  0
 14 15  1  0
  7 16  2  0
 13 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 11 20  1  0
 12 21  1  0
 16 21  1  0
 17 21  1  0
 14 22  2  0
 18 23  1  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D02604

> <Synonyms>
Acepromazine maleate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acepromazine maleate (USP)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C.OC(=O)\C=C/C(=O)O

> <MMDid>
32394

> <Molecular_Formula>
C23H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.156244

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
  9 14  1  0
 13 14  2  0
  7 15  2  0
 13 16  1  0
  8 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 15 20  1  0
 16 20  1  0
  3 21  1  0
 14 21  1  0
 17 22  1  0
 18 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D02605

> <Synonyms>
Methoxypromazine maleate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methoxypromazine maleate

> <Canonical_Smiles>
COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1.OC(=O)\C=C/C(=O)O

> <MMDid>
32395

> <Molecular_Formula>
C22H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.156244

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3 10  1  0
  3 11  1  0
  8 12  1  0
  9 13  1  0
  8 15  1  0
  9 15  1  0
  6 16  1  0
 14 16  2  0
  4 17  2  0
 14 18  1  0
  5 19  2  0
 17 19  1  0
  7 20  1  0
 18 20  2  0
 15 21  1  0
 16 22  1  0
 21 23  2  0
 10 24  1  0
 12 24  1  0
 13 24  1  0
 11 25  1  0
 17 25  1  0
 18 25  1  0
 21 26  1  0
 19 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D02606

> <Synonyms>
Pipamazine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipamazine (INN)

> <Canonical_Smiles>
OC(=N)C1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <MMDid>
32396

> <Molecular_Formula>
C21H24ClN3OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.13286071

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 15  1  0
 13 15  1  0
 14 15  1  0
  8 16  2  0
  9 17  2  0
 10 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
  1 20  1  0
 12 20  1  0
 13 20  1  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
 18 22  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
D02607

> <Synonyms>
Mepazine acetate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepazine acetate

> <Canonical_Smiles>
CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O

> <MMDid>
32397

> <Molecular_Formula>
C21H26N2O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.171499

$$$$

  SciTegic01210910592D

 72 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  7 17  2  0
  8 18  2  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  1 21  1  0
 13 21  1  0
 14 21  1  0
 11 22  1  0
 15 22  1  0
 16 22  1  0
 12 23  1  0
 17 23  1  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
 25 26  2  0
 25 27  1  0
 28 29  2  0
 26 30  1  0
 27 31  2  0
 28 32  1  0
 29 33  1  0
 34 35  2  0
 30 37  2  0
 31 37  1  0
 34 38  1  0
 36 38  2  0
 32 39  2  0
 33 40  2  0
 39 40  1  0
 36 41  1  0
 37 41  1  0
 35 42  1  0
 41 42  2  0
 38 43  1  0
 39 43  1  0
 40 44  1  0
 42 45  1  0
 43 46  2  0
 44 47  2  0
 44 48  1  0
 49 50  2  0
 49 51  1  0
 52 53  2  0
 50 54  1  0
 51 55  2  0
 52 56  1  0
 53 57  1  0
 58 59  2  0
 54 61  2  0
 55 61  1  0
 58 62  1  0
 60 62  2  0
 56 63  2  0
 57 64  2  0
 63 64  1  0
 60 65  1  0
 61 65  1  0
 59 66  1  0
 65 66  2  0
 62 67  1  0
 63 67  1  0
 64 68  1  0
 66 69  1  0
 67 70  2  0
 68 71  2  0
 68 72  1  0
M  END
> <Source_Id>
D02608

> <Synonyms>
Perazine fendizoate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perazine fendizoate (JAN)

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccccc24)CC1.OC(=O)c5ccccc5C(=O)c6ccc(O)c(c6)c7ccccc7.OC(=O)c8ccccc8C(=O)c9ccc(O)c(c9)c%10ccccc%10

> <MMDid>
32398

> <Molecular_Formula>
C60H53N3O8S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.355338

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  5 17  2  0
 15 18  1  0
  6 19  2  0
 17 19  1  0
  8 20  1  0
 18 20  2  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 12 22  1  0
  9 23  1  0
 13 23  1  0
 14 23  1  0
 10 24  1  0
 17 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  1  0
 26 27  1  0
 26 34  1  0
 28 34  1  0
 29 34  2  0
 30 34  2  0
 27 35  1  0
 31 35  1  0
 32 35  2  0
 33 35  2  0
M  END
> <Source_Id>
D02609

> <Synonyms>
Prochlorperazine edisylate (USP)
 Compazine syrup (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prochlorperazine edisylate (USP)

> <Canonical_Smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OS(=O)(=O)CCS(=O)(=O)O

> <MMDid>
32399

> <Molecular_Formula>
C22H30ClN3O6S3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.09852771

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  9 18  1  0
 17 18  2  0
  7 19  2  0
 17 20  1  0
  8 21  2  0
 19 21  1  0
 10 22  1  0
 20 22  2  0
  2 23  1  0
 13 23  1  0
 14 23  1  0
 11 24  1  0
 15 24  1  0
 16 24  1  0
 12 25  1  0
 19 25  1  0
 20 25  1  0
  3 26  1  0
 18 26  1  0
 21 27  1  0
 22 27  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 29 32  1  0
 30 33  2  0
 30 34  1  0
 31 35  2  0
 31 36  1  0
 37 38  1  0
 37 39  1  0
 38 40  1  0
 38 41  1  0
 39 42  2  0
 39 43  1  0
 40 44  2  0
 40 45  1  0
M  END
> <Source_Id>
D02610

> <Synonyms>
Thietylperazine malate (JAN)
 Thiethylperazine malate
 Torecan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thietylperazine malate (JAN)

> <Canonical_Smiles>
CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O.OC(CC(=O)O)C(=O)O

> <MMDid>
32400

> <Molecular_Formula>
C30H41N3O10S2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
667.223339

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  9 19  2  0
 10 19  1  0
 11 20  2  0
 12 20  1  0
 13 21  1  0
 19 21  1  0
 14 23  1  0
 15 23  1  0
 20 23  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 21 25  1  0
 22 26  2  0
  2 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D02611

> <Synonyms>
Phenoperidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenoperidine (INN)

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCC(O)c2ccccc2)CC1)c3ccccc3

> <MMDid>
32401

> <Molecular_Formula>
C23H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.214744

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  6  8  1  0
  5  9  1  0
 10 11  2  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
 10 18  1  0
 17 18  2  0
  8 19  2  0
  7 20  2  0
 19 20  1  0
 17 21  1  0
 19 21  1  0
  9 22  2  0
 20 22  1  0
 11 23  1  0
 21 23  2  0
  1 24  1  0
  2 24  1  0
  3 25  1  0
 13 25  1  0
 14 25  1  0
 12 26  1  0
 15 26  1  0
 16 26  1  0
 22 29  1  0
 23 29  1  0
 18 30  1  0
 24 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
D02612

> <Synonyms>
Thiothixene hydrochloride (USP)
 Thiothixene dihydrochloride dihydrate
 Tiotixene dihydrochloride
 Thiothixene hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiothixene hydrochloride (USP)

> <Canonical_Smiles>
O.O.Cl.Cl.CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN4CCN(C)CC4)\c2c1

> <MMDid>
32402

> <Molecular_Formula>
C23H35Cl2N3O4S2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.14460442

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  7  8  2  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  7 17  1  0
 16 17  2  0
  5 18  2  0
  4 19  2  0
 18 19  1  0
 16 20  1  0
 18 20  1  0
  6 21  2  0
 19 21  1  0
  8 22  1  0
 20 22  2  0
 17 23  1  0
  9 24  1  0
 10 24  1  0
 11 24  1  0
 12 25  1  0
 13 25  1  0
 14 25  1  0
 15 26  1  0
 21 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D02613
D03556
DB01624

> <Synonyms>
Clopenthixol (USAN)
Zuclopenthixol (INN)
 Clopixol (TN)
Zuclopenthixol

> <Source>
KEGG_Drug
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Clopenthixol (USAN)

> <Canonical_Smiles>
OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(Cl)cc24)CC1

> <MMDid>
32403

> <Molecular_Formula>
C22H25ClN2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.13761171

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  9 10  1  0
  3 13  1  0
  9 13  1  0
 11 13  2  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
 12 16  1  0
 14 16  1  0
  8 17  1  0
 11 18  1  0
 17 18  2  0
 10 19  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  1
  1 22  1  0
 17 22  1  0
  2 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D02614

> <Synonyms>
Denopamine (JAN/INN)
 Kalgut (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Denopamine (JAN/INN)

> <Canonical_Smiles>
COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC

> <MMDid>
32404

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
  1 14  1  0
  2 14  1  0
  7 14  1  0
  8 15  1  0
  9 15  1  0
 10 16  1  0
 13 16  1  0
  5 17  2  0
  6 18  2  0
 17 18  1  0
 13 19  1  0
 17 19  1  0
 11 20  1  0
 12 21  1  0
 15 22  2  0
 18 23  1  0
 20 24  1  0
 20 25  2  0
 22 25  1  0
 21 26  2  0
 22 26  1  0
 19 27  1  0
 21 27  1  0
 23 27  1  0
 16 28  2  0
 23 29  2  0
M  END
> <Source_Id>
D02616
DB04903

> <Synonyms>
Pagoclone (USAN/INN)
 Bextra (TN)
Pagoclone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Pagoclone (USAN/INN)

> <Canonical_Smiles>
CC(C)CCC(=O)CC1N(C(=O)c2ccccc12)c3ccc4ccc(Cl)nc4n3

> <MMDid>
32405

> <Molecular_Formula>
C23H22ClN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.14005471

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  4 12  2  0
  5 12  1  0
 11 13  1  0
  3 14  2  0
  6 15  2  0
 12 15  1  0
 13 16  1  0
 14 16  1  0
 13 17  2  0
  8 18  2  0
  9 18  1  0
  7 19  2  0
 14 19  1  0
 10 20  2  0
 17 20  1  0
 11 21  2  0
 15 22  1  0
 17 22  1  0
 21 22  1  0
 16 23  2  0
M  END
> <Source_Id>
D02617

> <Synonyms>
Ocinaplon (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ocinaplon (USAN/INN)

> <Canonical_Smiles>
O=C(c1ccccn1)c2cnn3c(ccnc23)c4ccncc4

> <MMDid>
32406

> <Molecular_Formula>
C17H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.09636

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
M  END
> <Source_Id>
D02618

> <Synonyms>
Butobarbital (BAN)
 Butethal
 Neonal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butobarbital (BAN)

> <Canonical_Smiles>
CCCCC1(CC)C(=NC(=O)N=C1O)O

> <MMDid>
32407

> <Molecular_Formula>
C10H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.116093

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  2  0
  6 10  1  0
  5 11  1  0
  6 12  1  0
M  END
> <Source_Id>
D02619

> <Synonyms>
Carbromal (INN)
 Adalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbromal (INN)

> <Canonical_Smiles>
CCC(Br)(CC)C(=NC(=N)O)O

> <MMDid>
32408

> <Molecular_Formula>
C7H13BrN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.0160406

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  6  8  1  0
  7  9  2  0
  2 10  1  0
  3 11  1  0
 12 14  1  0
 13 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 17  1  0
  4 18  1  0
 16 18  1  0
  5 19  2  0
 17 20  1  0
 10 21  2  0
 19 21  1  0
 11 22  1  0
 12 22  1  0
 13 22  1  0
 14 23  1  0
 15 23  1  0
 19 23  1  0
 18 24  2  0
M  END
> <Source_Id>
D02620

> <Synonyms>
Azaperone (USP/INN)
 Stresnil(TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azaperone (USP/INN)

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3

> <MMDid>
32409

> <Molecular_Formula>
C19H22FN3O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.1746902

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  8 10  1  0
  9 11  2  0
  4 12  1  0
 13 15  1  0
 14 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
  5 19  2  0
  6 20  1  0
 17 20  1  0
  7 21  2  0
 19 21  1  0
 18 22  1  0
 12 23  1  0
 13 23  1  0
 14 23  1  0
 15 24  1  0
 16 24  1  0
 19 24  1  0
 20 25  2  0
  1 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D02621

> <Synonyms>
Fluanisone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluanisone (INN)

> <Canonical_Smiles>
COc1ccccc1N2CCN(CCCC(=O)c3ccc(F)cc3)CC2

> <MMDid>
32410

> <Molecular_Formula>
C21H25FN2O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.1900062

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  8  1  0
  7  9  2  0
  4 12  1  0
  2 13  1  0
  3 14  1  0
 10 15  1  0
 11 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
  5 19  1  0
 17 19  1  0
 10 21  1  0
 11 21  1  0
 20 21  1  0
 18 22  1  0
 20 23  2  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  0
 14 25  1  0
 21 25  1  0
 19 26  2  0
 20 27  1  0
M  END
> <Source_Id>
D02622

> <Synonyms>
Pipamperone (USAN/INN)
 Floropipamide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipamperone (USAN/INN)

> <Canonical_Smiles>
OC(=N)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3

> <MMDid>
32411

> <Molecular_Formula>
C21H30FN3O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.2322052

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  2 14  1  0
 12 15  1  0
 13 16  1  0
  1 17  1  0
  4 17  2  0
  5 17  1  0
  6 18  2  0
  7 18  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
  3 21  1  0
 18 21  1  0
 12 22  1  0
 13 22  1  0
 19 22  1  0
 20 23  1  0
 14 24  1  0
 15 24  1  0
 16 24  1  0
 21 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D02623

> <Synonyms>
Moperone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moperone (INN)

> <Canonical_Smiles>
Cc1ccc(cc1)C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2

> <MMDid>
32412

> <Molecular_Formula>
C22H26FNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.1947572

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 11 18  1  0
  4 19  2  0
 13 19  1  0
  5 20  2  0
 14 20  1  0
 10 21  1  0
 12 21  2  0
  1 22  1  0
  6 22  1  0
  7 22  1  0
  8 23  1  0
  9 23  1  0
 17 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 15 25  2  0
 17 26  2  0
 16 27  1  1
 17 27  1  0
M  END
> <Source_Id>
D02624

> <Synonyms>
Eszopiclone (USAN/INN)
 Estorra (TN)
 Lunesta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eszopiclone (USAN/INN)

> <Canonical_Smiles>
CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4

> <MMDid>
32413

> <Molecular_Formula>
C17H17ClN6O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.10506671

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
  2 12  1  0
 10 13  1  0
 11 14  1  0
  6 16  2  0
  7 16  1  0
  3 17  1  0
 15 17  2  0
  4 18  2  0
 15 18  1  0
  8 19  2  0
  9 19  1  0
  5 20  1  0
 16 20  1  0
 10 21  1  0
 11 21  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 12 27  1  0
 13 27  1  0
 14 27  1  0
 20 28  2  0
 21 29  1  0
M  END
> <Source_Id>
D02625

> <Synonyms>
Trifluperidol (USAN/INN)
 Triperidol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trifluperidol (USAN/INN)

> <Canonical_Smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F

> <MMDid>
32414

> <Molecular_Formula>
C22H23F4NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.1664918

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  8 11  1  0
 14 16  1  0
 15 17  2  0
 12 18  1  0
 13 19  2  0
  9 22  1  0
 20 23  1  0
 21 24  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 28  2  0
 19 28  1  0
 10 29  1  0
 25 29  1  0
 11 30  1  0
 20 31  1  0
 21 31  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 22 34  1  0
 23 34  1  0
 24 34  1  0
 29 35  2  0
 30 36  2  0
 30 37  1  0
 31 37  1  0
M  END
> <Source_Id>
D02626

> <Synonyms>
Bromperidol decanoate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromperidol decanoate (USAN)

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3

> <MMDid>
32415

> <Molecular_Formula>
C31H41BrFNO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.2253848

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
  4 19  2  0
  5 20  2  0
 19 20  1  0
  6 21  1  0
 16 21  1  0
 17 23  1  0
 19 24  1  0
 22 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 18 26  1  0
 20 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  1  0
M  END
> <Source_Id>
D02627

> <Synonyms>
Benperidol (USAN/INN)
 Anquil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benperidol (USAN/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1C3CCN(CCCC(=O)c4ccc(F)cc4)CC3

> <MMDid>
32416

> <Molecular_Formula>
C22H24FN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.1852552

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  1 10  1  0
  1 11  1  0
  8 12  1  0
  9 13  1  0
  2 15  2  0
  3 15  1  0
  8 16  1  0
  9 16  1  0
  4 17  1  0
 14 17  2  0
  5 18  2  0
  6 18  1  0
 14 19  1  0
  7 20  1  0
 19 20  2  0
 15 21  1  0
 16 21  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 22 25  2  0
 10 26  1  0
 12 26  1  0
 13 26  1  0
 11 27  1  0
 20 27  1  0
 22 27  1  0
 21 28  2  0
 22 29  1  0
M  END
> <Source_Id>
D02628

> <Synonyms>
Milenperone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milenperone (USAN/INN)

> <Canonical_Smiles>
Oc1nc2cc(Cl)ccc2n1CCCN3CCC(CC3)C(=O)c4ccc(F)cc4

> <MMDid>
32417

> <Molecular_Formula>
C22H23ClFN3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.14628291

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  4 18  1  0
 16 19  1  0
 17 20  1  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  2  0
 15 25  1  0
  5 26  2  0
  6 26  1  0
  7 27  1  0
 22 27  1  0
 23 27  1  0
 16 29  1  0
 17 29  1  0
 28 29  1  0
 24 30  1  0
 25 31  1  0
 21 32  1  0
 28 32  2  0
 18 33  1  0
 19 33  1  0
 20 33  1  0
 21 34  1  0
 26 34  1  0
 29 34  1  0
 28 35  1  0
M  END
> <Source_Id>
D02629

> <Synonyms>
Fluspirilene (USAN/INN)
 Imap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluspirilene (USAN/INN)

> <Canonical_Smiles>
OC1=NCN(c2ccccc2)C13CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3

> <MMDid>
32418

> <Molecular_Formula>
C29H31F2N3O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.2435184

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  1 15  1  0
 13 16  1  0
 14 17  1  0
  3 19  2  0
  4 19  1  0
  5 20  2  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
  2 24  1  0
 19 24  1  0
 20 24  1  0
 18 25  1  0
 12 26  1  0
 25 26  2  0
 13 27  1  0
 14 27  1  0
 21 27  1  0
 25 28  1  0
 26 29  1  0
 22 30  1  0
 23 31  1  0
 28 32  1  0
 28 33  1  0
 28 34  1  0
 15 35  1  0
 16 35  1  0
 17 35  1  0
 27 36  1  0
M  END
> <Source_Id>
D02630

> <Synonyms>
Penfluridol (USAN/INN)
 Semap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penfluridol (USAN/INN)

> <Canonical_Smiles>
OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F

> <MMDid>
32419

> <Molecular_Formula>
C28H27ClF5NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
1

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.17013271

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
  8 16  1  0
  9 17  1  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  2  0
 24 28  2  0
 25 28  1  0
 26 29  2  0
 27 29  1  0
 22 30  1  0
 23 31  1  0
 10 32  1  0
 12 32  1  0
 14 32  1  0
 11 33  1  0
 13 33  1  0
 15 33  1  0
 30 34  2  0
 31 35  2  0
  1 36  1  0
 24 36  1  0
  2 37  1  0
 25 37  1  0
  3 38  1  0
 26 38  1  0
  4 39  1  0
 27 39  1  0
  5 40  1  0
 28 40  1  0
  6 41  1  0
 29 41  1  0
 16 42  1  0
 30 42  1  0
 17 43  1  0
 31 43  1  0
M  END
> <Source_Id>
D02631

> <Synonyms>
Dilazep dihydrochloride hydrate (JP15)
 Dilazep dihydrochloride monohydrate
 Irutep (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dilazep dihydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2

> <MMDid>
32420

> <Molecular_Formula>
C31H48Cl2N2O11

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.26351842

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1 11  1  0
  7 11  1  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  5 15  2  0
  6 16  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 12 19  1  1
 18 19  1  0
 16 20  1  0
 17 21  2  0
 20 21  1  0
  2 22  1  0
 13 22  1  0
 14 22  1  0
 18 23  2  0
M  END
> <Source_Id>
D02632

> <Synonyms>
Indisetron hydrochloride (JAN)
 Sinseron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indisetron hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.CC1C[C@@H]2C[C@@H](C[C@H](C1)N2C)NC(=O)c3n[nH]c4ccccc34

> <MMDid>
32421

> <Molecular_Formula>
C18H26Cl2N4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.14836642

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 14 16  1  0
 15 17  1  0
  4 19  2  0
  5 19  1  0
  6 20  2  0
  7 20  1  0
  8 21  1  0
 18 21  1  0
  9 22  2  0
 10 22  1  0
 11 23  2  0
 12 23  1  0
 13 24  1  0
 19 25  1  0
 20 25  1  0
 21 26  2  0
 24 27  2  0
 26 27  1  0
 22 28  1  0
 23 29  1  0
 14 30  1  0
 15 30  1  0
 18 30  1  0
 16 31  1  0
 17 31  1  0
 25 31  1  0
  1 32  1  0
 24 32  1  0
  2 33  1  0
 26 33  1  0
  3 34  1  0
 27 34  1  0
M  END
> <Source_Id>
D02633

> <Synonyms>
Lomerizine hydrochloride (JAN)
 Terranas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lomerizine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.Cl.COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC

> <MMDid>
32422

> <Molecular_Formula>
C27H32Cl2F2N2O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.17580482

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 14  1  0
 10 14  1  0
  7 15  2  0
 12 15  1  0
 11 16  1  0
 13 16  2  0
 10 17  1  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 16 19  1  0
  8 20  1  0
  9 20  1  0
 17 20  1  0
 18 21  1  0
M  END
> <Source_Id>
D02634

> <Synonyms>
Alentemol hydrobromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alentemol hydrobromide (USAN)

> <Canonical_Smiles>
Br.CCCN(CCC)C1Cc2cccc3cc(O)cc(C1)c23

> <MMDid>
32423

> <Molecular_Formula>
C19H26BrNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.1197766

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
  8 18  2  0
  9 18  1  0
 10 19  1  0
 16 20  2  0
 19 20  1  0
 17 21  2  0
 20 21  1  0
 16 22  1  0
 17 23  1  0
 22 23  2  0
 19 24  2  0
 24 25  1  0
 21 26  1  0
 24 26  1  0
 11 27  1  0
 12 27  1  0
 13 27  1  0
 14 28  1  0
 15 28  1  0
 18 28  1  0
 25 29  2  0
  2 30  1  0
 22 30  1  0
  3 31  1  0
 23 31  1  0
  4 32  1  0
 25 32  1  0
M  END
> <Source_Id>
D02635

> <Synonyms>
Alpertine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alpertine (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN3CCN(CC3)c4ccccc4

> <MMDid>
32424

> <Molecular_Formula>
C25H31N3O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.231457

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  1  0
  1 12  1  0
  5 13  2  0
 11 13  1  0
  6 14  2  0
 13 14  1  0
 11 15  1  0
 12 17  1  0
 15 17  2  0
 14 18  1  0
 16 18  2  0
 12 19  1  0
  2 20  1  0
  7 20  1  0
  8 20  1  0
  9 21  1  0
 10 21  1  0
 16 21  1  0
 15 22  1  0
 16 22  1  0
 19 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  RAD  1  19   1
M  END
> <Source_Id>
D02636

> <Synonyms>
Batelapine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Batelapine maleate (USAN)

> <Canonical_Smiles>
CC1[N]N2C(=N1)Cc3ccccc3N=C2N4CCN(C)CC4.OC(=O)\C=C/C(=O)O

> <MMDid>
32425

> <Molecular_Formula>
C20H25N6O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.193729

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  2  0
 10 18  1  0
 12 18  2  0
 13 18  1  0
  6 19  2  0
  7 19  1  0
 16 19  1  0
 11 20  1  0
 17 20  2  0
  8 21  2  0
 20 21  1  0
  9 22  2  0
 21 22  1  0
 14 23  2  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D02637

> <Synonyms>
Benzindopyrine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzindopyrine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C(Cc1cn(Cc2ccccc2)c3ccccc13)c4ccncc4

> <MMDid>
32426

> <Molecular_Formula>
C22H21ClN2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.13932571

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  7  8  2  0
  1 10  1  0
  2 10  1  0
  7 10  1  0
  6 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
D02638

> <Synonyms>
Brofoxine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brofoxine (USAN/INN)

> <Canonical_Smiles>
CC1(C)OC(=Nc2ccc(Br)cc12)O

> <MMDid>
32427

> <Molecular_Formula>
C10H10BrNO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.9894916

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8  9  1  0
  8 11  1  0
 10 11  2  0
  6 12  1  0
 10 13  1  0
  7 14  1  0
 10 14  1  0
M  END
> <Source_Id>
D02639

> <Synonyms>
Buramate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buramate (USAN)

> <Canonical_Smiles>
OCCOC(=NCc1ccccc1)O

> <MMDid>
32428

> <Molecular_Formula>
C10H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.089544

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  8  9  1  0
  4 10  2  0
  1 13  1  0
  5 14  1  0
 11 14  2  0
  6 15  2  0
 11 15  1  0
 12 16  1  0
  8 17  2  0
 14 17  1  0
  7 18  2  0
 16 19  1  0
 18 19  1  0
 16 20  2  0
  9 21  2  0
 20 21  1  0
 12 22  2  0
  2 23  1  0
 13 23  1  0
 15 23  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 13 25  2  0
 19 26  2  0
 10 27  1  0
 18 27  1  0
M  END
> <Source_Id>
D02640

> <Synonyms>
Indiplon (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indiplon (USAN/INN)

> <Canonical_Smiles>
CN(C(=O)C)c1cccc(c1)c2ccnc3c(cnn23)C(=O)c4cccs4

> <MMDid>
32429

> <Molecular_Formula>
C20H16N4O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.099397

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  7  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
  7 17  2  0
 11 17  1  0
  8 18  1  0
 12 18  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 21 16  1  1
 19 21  1  0
 22 15  1  1
 20 22  1  0
 18 23  2  0
 20 23  1  0
 21 23  1  0
  1 24  1  0
  2 24  1  0
  3 24  1  0
 13 25  1  0
 15 25  1  0
 24 25  1  0
 14 26  1  0
 16 26  1  0
 22 26  1  0
 25 27  1  1
M  END
> <Source_Id>
D02641

> <Synonyms>
Butaclamol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butaclamol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc5cccc([C@@H]2C1)c35

> <MMDid>
32430

> <Molecular_Formula>
C25H32ClNO

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.21724171

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  6 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 10 19  1  0
 18 19  2  0
  8 20  2  0
 18 21  1  0
  7 22  1  0
 19 22  1  0
  9 23  2  0
 20 23  1  0
 11 24  1  0
 21 24  2  0
  2 25  1  0
 14 25  1  0
 15 25  1  0
 12 26  1  0
 16 26  1  0
 17 26  1  0
 13 27  1  0
 20 27  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D02642

> <Synonyms>
Butaperazine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butaperazine (USAN)

> <Canonical_Smiles>
CCCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1

> <MMDid>
32431

> <Molecular_Formula>
C24H31N3OS

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.218783

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  6 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 10 19  1  0
 18 19  2  0
  8 20  2  0
 18 21  1  0
  7 22  1  0
 19 22  1  0
  9 23  2  0
 20 23  1  0
 11 24  1  0
 21 24  2  0
  2 25  1  0
 14 25  1  0
 15 25  1  0
 12 26  1  0
 16 26  1  0
 17 26  1  0
 13 27  1  0
 20 27  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 24 29  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
 38 39  2  0
 38 40  1  0
 39 41  1  0
 40 42  2  0
 40 43  1  0
 41 44  2  0
 41 45  1  0
M  END
> <Source_Id>
D02643

> <Synonyms>
Butaperazine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butaperazine maleate (USAN)

> <Canonical_Smiles>
CCCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
32432

> <Molecular_Formula>
C32H39N3O9S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.240703

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  5 10  1  0
  5 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
  8 19  1  0
 18 19  2  0
  6 20  2  0
 18 21  1  0
  2 22  1  0
 19 22  1  0
  7 23  2  0
 20 23  1  0
  9 24  1  0
 21 24  2  0
 10 25  1  0
 12 25  1  0
 13 25  1  0
 14 26  1  0
 15 26  1  0
 16 26  1  0
 11 27  1  0
 20 27  1  0
 21 27  1  0
 17 28  1  0
 22 29  2  0
 23 30  1  0
 24 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 39 40  2  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 42 46  1  0
M  END
> <Source_Id>
D02644

> <Synonyms>
Carphenazine maleate (USAN)
 Proketazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carphenazine maleate (USAN)

> <Canonical_Smiles>
CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
32433

> <Molecular_Formula>
C32H39N3O10S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
657.235618

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  3 13  2  0
  4 13  1  0
  5 13  1  0
  1 14  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 15 16  1  0
  2 17  1  0
 15 17  2  0
  6 18  1  0
 16 18  2  0
 14 19  1  0
  7 20  2  0
  8 20  1  0
 17 21  1  0
 18 21  1  0
  9 22  1  0
 10 22  1  0
 12 22  1  0
M  END
> <Source_Id>
D02645

> <Synonyms>
Carvotroline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carvotroline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc2[nH]c3CCN(CCc4ccncc4)Cc3c2c1

> <MMDid>
32434

> <Molecular_Formula>
C18H19ClFN3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.12515291

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  8  1  0
  4  9  2  0
  7 10  2  0
  5 11  1  0
  6 12  2  0
 13 16  1  0
  7 17  1  0
 14 18  1  0
 15 19  1  0
  8 20  2  0
  9 20  1  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 14 22  1  0
 15 22  1  0
 13 23  1  0
 16 25  1  0
 21 25  1  0
 22 25  1  0
 24 25  1  0
 23 26  2  0
 24 26  1  0
 17 27  1  0
 18 27  1  0
 19 27  1  0
 23 28  1  0
 24 29  2  0
M  END
> <Source_Id>
D02646

> <Synonyms>
Cinperene (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinperene (USAN)

> <Canonical_Smiles>
OC1=NC(=O)C(CC1)(C2CCN(C\C=C\c3ccccc3)CC2)c4ccccc4

> <MMDid>
32435

> <Molecular_Formula>
C25H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.215078

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  5 11  1  0
  9 12  2  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
  1 15  1  0
  9 15  1  0
  2 16  1  0
 10 16  1  0
  3 17  1  0
 12 17  1  0
M  END
> <Source_Id>
D02647

> <Synonyms>
Cintriamide (USAN)
 Cintramide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cintriamide (USAN)

> <Canonical_Smiles>
COc1cc(\C=C\C(=N)O)cc(OC)c1OC

> <MMDid>
32436

> <Molecular_Formula>
C12H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.100109

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  2  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  9 13  1  0
 12 13  2  0
  7 14  1  0
  6 15  2  0
 14 15  1  0
 12 16  1  0
 14 16  1  0
  8 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 13 19  1  0
 17 20  1  0
 18 20  1  0
  1 21  1  0
  2 21  1  0
 11 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  1  0
 25 26  2  0
M  END
> <Source_Id>
D02648

> <Synonyms>
Clomacran phosphate (USAN)
 Devryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomacran phosphate (USAN)

> <Canonical_Smiles>
CN(C)CCCC1c2ccccc2Nc3ccc(Cl)cc13.OP(=O)(O)O

> <MMDid>
32437

> <Molecular_Formula>
C18H24ClN2O4P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.11622271

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  1 15  1  0
 13 16  1  0
 14 17  1  0
  3 19  2  0
  4 19  1  0
  5 20  2  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 13 24  1  0
 14 24  1  0
  2 25  1  0
 19 25  1  0
 20 25  1  0
 18 26  1  0
 12 27  1  0
 26 27  2  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 26 32  1  0
 28 32  2  0
 15 33  1  0
 16 33  1  0
 17 33  1  0
 24 34  1  0
 27 34  1  0
 28 34  1  0
 28 35  1  0
M  END
> <Source_Id>
D02649

> <Synonyms>
Clopimozide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopimozide (USAN/INN)

> <Canonical_Smiles>
Oc1nc2cc(Cl)ccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3

> <MMDid>
32438

> <Molecular_Formula>
C28H28ClF2N3O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.18889611

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  8 13  1  0
  9 13  1  0
  6 14  1  0
 12 14  2  0
  4 15  2  0
 12 16  1  0
  5 17  2  0
 15 17  1  0
  7 18  1  0
 16 18  2  0
 13 19  2  0
 15 19  1  0
 16 19  1  0
 14 20  1  0
  1 21  1  0
 10 21  1  0
 11 21  1  0
 17 22  1  0
 18 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D02650

> <Synonyms>
Clopipazan mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopipazan mesylate (USAN)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3Oc4ccc(Cl)cc24)CC1.CS(=O)(=O)O

> <MMDid>
32439

> <Molecular_Formula>
C20H22ClNO4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.09580771

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 13  1  0
 11 14  1  0
 12 15  1  0
  5 16  2  0
  6 16  1  0
  3 17  2  0
  4 17  1  0
 11 18  1  0
 12 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
  2 21  1  0
 16 21  1  0
 17 22  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 21 26  2  0
 22 27  2  0
M  END
> <Source_Id>
D02651

> <Synonyms>
Cloroperone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloroperone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(Cl)cc3

> <MMDid>
32440

> <Molecular_Formula>
C22H24Cl2FNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.11681262

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  8  9  2  0
  4 11  1  0
 10 12  1  0
 13 15  1  0
 14 16  1  0
  8 18  1  0
 17 18  2  0
  6 19  2  0
  5 20  2  0
 19 20  1  0
 17 21  1  0
 19 21  1  0
  7 22  2  0
 20 22  1  0
  9 23  1  0
 21 23  2  0
 10 24  1  0
 18 25  1  0
  1 26  1  0
 24 26  2  0
 11 27  1  0
 13 27  1  0
 14 27  1  0
 12 28  1  0
 15 28  1  0
 16 28  1  0
 24 29  1  0
 22 30  1  0
 23 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
 39 40  2  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 42 46  1  0
M  END
> <Source_Id>
D02652

> <Synonyms>
Clothixamide maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clothixamide maleate (USAN)

> <Canonical_Smiles>
CN=C(O)CCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
32441

> <Molecular_Formula>
C32H36ClN3O9S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.18608071

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  7  8  1  0
  6  9  2  0
  3 10  1  0
  3 11  1  0
 12 14  1  0
 13 15  1  0
  6 17  1  0
 16 17  2  0
  7 18  1  0
  8 18  1  0
  4 19  2  0
 16 20  1  0
  5 21  2  0
 19 21  1  0
  9 22  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 10 27  1  0
 12 27  1  0
 13 27  1  0
 14 28  1  0
 15 28  1  0
 18 28  1  0
 11 29  1  0
 19 29  1  0
 20 29  1  0
 21 30  1  0
 22 30  1  0
M  END
> <Source_Id>
D02653

> <Synonyms>
Cyclophenazine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclophenazine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1

> <MMDid>
32442

> <Molecular_Formula>
C23H28Cl2F3N3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.13330802

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  5 11  1  0
  6 11  1  0
  8 11  1  0
 10 11  1  0
  7 12  1  0
  9 13  2  0
 10 13  1  0
  9 14  1  0
 10 15  2  0
M  END
> <Source_Id>
D02654

> <Synonyms>
Cyproximide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyproximide (USAN)

> <Canonical_Smiles>
OC1=NC(=O)C2(CC12)c3ccc(Cl)cc3

> <MMDid>
32443

> <Molecular_Formula>
C11H8ClNO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.02435671

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  9  1  0
  4  9  1  0
  8 10  1  0
  7 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
  7 15  1  0
 13 15  2  0
  8 16  2  0
  9 17  2  0
 12 18  1  0
 17 18  1  0
  5 19  1  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
  6 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D02655

> <Synonyms>
Etazolate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etazolate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C

> <MMDid>
32444

> <Molecular_Formula>
C14H20ClN5O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.13055271

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
  2 13  1  0
  9 13  1  0
 10 13  1  0
 12 13  1  0
 11 14  2  0
 12 14  1  0
 11 15  1  0
 12 16  2  0
M  END
> <Source_Id>
D02657

> <Synonyms>
Fenimide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenimide (USAN/INN)

> <Canonical_Smiles>
CCC1C(=NC(=O)C1(C)c2ccccc2)O

> <MMDid>
32445

> <Molecular_Formula>
C13H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.110279

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  7  9  1  0
  7 10  1  0
  5 11  1  0
 10 11  1  0
  6 12  2  0
  4 13  1  0
 10 13  2  0
 11 14  2  0
 12 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 17  1  0
  1 18  1  0
  2 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D02658

> <Synonyms>
Flucindole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flucindole (USAN/INN)

> <Canonical_Smiles>
CN(C)C1CCc2[nH]c3c(F)cc(F)cc3c2C1

> <MMDid>
32446

> <Molecular_Formula>
C14H16F2N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.1281544

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  7  1  0
  6  8  1  0
  1 11  1  0
  9 11  2  0
  3 12  1  0
 10 12  2  0
  9 13  1  0
  4 14  1  0
 10 15  1  0
 14 15  2  0
 13 16  1  0
 13 17  2  0
 12 18  1  0
 15 19  1  0
 16 19  2  0
 14 20  1  0
 17 20  1  0
  2 21  1  0
  5 21  1  0
  6 21  1  0
  7 22  1  0
  8 22  1  0
 16 22  1  0
 11 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D02659

> <Synonyms>
Flumezapine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumezapine (USAN)

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4sc(C)cc24

> <MMDid>
32447

> <Molecular_Formula>
C17H19FN4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.1314452

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  6 12  1  0
 14  1  1  1
 10 15  1  0
 13 15  2  0
  7 16  2  0
 14 16  1  0
 11 17  1  0
 14 17  1  0
  8 18  2  0
 16 18  1  0
 19  9  1  1
 18 19  1  0
 13 20  1  0
 17 20  2  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  2 25  1  0
  3 25  1  0
 12 25  1  0
M  END
> <Source_Id>
D02660

> <Synonyms>
Fluotracen hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluotracen hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@@H]1c2ccccc2[C@H](CCCN(C)C)c3cc(ccc13)C(F)(F)F

> <MMDid>
32448

> <Molecular_Formula>
C21H25ClF3N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.16276131

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
  1 13  1  0
 11 14  1  0
 12 15  1  0
  3 17  2  0
  4 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
  2 21  1  0
 17 21  1  0
 11 23  1  0
 12 23  1  0
 22 23  1  0
 18 24  1  0
 19 25  1  0
 16 26  1  0
 22 26  2  0
 13 27  1  0
 14 27  1  0
 15 27  1  0
 16 28  1  0
 20 28  1  0
 23 28  1  0
 21 29  2  0
 22 30  1  0
M  END
> <Source_Id>
D02661

> <Synonyms>
Fluspiperone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluspiperone (USAN/INN)

> <Canonical_Smiles>
OC1=NCN(c2ccc(F)cc2)C13CCN(CCCC(=O)c4ccc(F)cc4)CC3

> <MMDid>
32449

> <Molecular_Formula>
C23H25F2N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.1914834

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
  1 14  1  0
 13 15  1  0
  3 18  2  0
  4 18  1  0
  5 19  2  0
  6 19  1  0
  7 20  2  0
  8 20  1  0
  9 21  1  0
 16 21  2  0
 10 22  2  0
 11 22  1  0
 16 23  1  0
 17 24  1  0
 23 24  1  0
 12 25  1  0
 23 25  2  0
 13 26  1  0
 24 26  2  0
  2 27  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
 14 31  1  0
 15 31  1  0
 17 31  1  0
 22 32  1  0
 25 32  1  0
 26 32  1  0
 27 33  1  0
M  END
> <Source_Id>
D02662

> <Synonyms>
Flutroline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutroline (USAN/INN)

> <Canonical_Smiles>
OC(CCCN1CCc2c(C1)c3cc(F)ccc3n2c4ccc(F)cc4)c5ccc(F)cc5

> <MMDid>
32450

> <Molecular_Formula>
C27H25F3N2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.1918976

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  1  8  1  0
  2  9  1  0
  7 10  1  0
  3 14  1  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 11 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  1  0
  6 18  1  0
 16 18  2  0
  7 19  1  0
 17 19  2  0
 15 20  1  0
  8 21  2  0
 12 21  1  0
 18 22  1  0
 19 22  1  0
  9 23  1  0
 10 23  1  0
 13 23  1  0
M  END
> <Source_Id>
D02663

> <Synonyms>
Gevotroline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gevotroline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc2[nH]c3CCN(CCCc4cccnc4)Cc3c2c1

> <MMDid>
32451

> <Molecular_Formula>
C19H21ClFN3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.14080291

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 14  2  0
  2 14  1  0
  3 15  1  0
 13 15  2  0
  4 16  2  0
  5 16  1  0
  7 17  1  0
  8 17  1  0
 13 18  1  0
  6 19  1  0
 18 19  2  0
 14 20  1  0
 15 22  1  0
 16 23  1  0
  9 24  1  0
 20 24  1  0
 18 25  1  0
 21 25  2  0
 10 26  1  0
 11 26  1  0
 12 26  1  0
 17 27  1  0
 19 27  1  0
 21 27  1  0
 20 28  2  0
 21 29  1  0
M  END
> <Source_Id>
D02665

> <Synonyms>
Halopemide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halopemide (USAN/INN)

> <Canonical_Smiles>
Oc1nc2cc(Cl)ccc2n1C3CCN(CCNC(=O)c4ccc(F)cc4)CC3

> <MMDid>
32452

> <Molecular_Formula>
C21H22ClFN4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.14153191

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  4  7  2  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
  3 13  1  0
  1 16  1  0
  8 17  1  0
  9 17  1  0
  4 18  1  0
 14 18  2  0
 16 18  1  0
  5 19  1  0
 15 19  2  0
  6 20  1  0
  7 21  1  0
 15 22  1  0
 20 22  2  0
 14 23  1  0
 21 23  2  0
 17 24  1  0
 20 24  1  0
 19 25  1  0
 24 26  2  0
 10 27  1  0
 11 27  1  0
 12 27  1  0
 16 28  2  0
  2 29  1  0
 23 29  1  0
 13 30  1  0
 21 30  1  0
 22 31  1  0
 26 31  1  0
M  END
> <Source_Id>
D02666
DB04946

> <Synonyms>
Iloperidone (USAN/INN)
Iloperidone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Iloperidone (USAN/INN)

> <Canonical_Smiles>
COc1cc(ccc1OCCCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)C

> <MMDid>
32453

> <Molecular_Formula>
C24H27FN2O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.1954862

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  4 11  1  0
 10 11  2  0
  5 12  2  0
 10 12  1  0
 11 14  1  0
  1 15  1  0
  2 15  1  0
  6 15  1  0
  7 16  1  0
  8 16  1  0
 13 16  1  0
  9 17  1  0
 12 17  1  0
 13 17  1  0
 13 18  2  0
M  END
> <Source_Id>
D02667

> <Synonyms>
Imidoline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imidoline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCN1CCN(C1=O)c2cccc(Cl)c2

> <MMDid>
32454

> <Molecular_Formula>
C13H19Cl2N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.09051742

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 13  1  0
 11 14  1  0
 12 15  1  0
  3 16  2  0
  4 16  1  0
  5 17  2  0
  6 17  1  0
 11 18  1  0
 12 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
  2 21  1  0
 16 21  1  0
 17 22  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 21 26  2  0
 22 27  2  0
M  END
> <Source_Id>
D02668

> <Synonyms>
Lenperone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lenperone (USAN)

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(F)cc3

> <MMDid>
32455

> <Molecular_Formula>
C22H23F2NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.1696854

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  6 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
 10 13  2  0
 11 13  1  0
 10 14  1  0
  1 15  1  0
  2 15  1  0
 11 15  1  0
  3 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D02669

> <Synonyms>
Lometraline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lometraline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(Cl)c2C(CCCc12)N(C)C

> <MMDid>
32456

> <Molecular_Formula>
C13H19Cl2NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.08436942

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  1  0
  3  7  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 15 17  1  0
 16 18  1  0
  1 21  1  0
  2 21  1  0
  9 22  1  0
 19 22  2  0
 20 22  1  0
 10 23  2  0
 19 23  1  0
 11 24  2  0
 12 25  2  0
 24 25  1  0
 23 26  1  0
 15 27  1  0
 16 27  1  0
 20 27  1  0
 17 28  1  0
 18 28  1  0
 24 28  1  0
 13 29  1  0
 14 29  1  0
 26 29  1  0
 26 30  2  0
 21 31  1  0
 25 31  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
M  END
> <Source_Id>
D02670

> <Synonyms>
Mazapertine succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mazapertine succinate (USAN)

> <Canonical_Smiles>
CC(C)Oc1ccccc1N2CCN(Cc3cccc(c3)C(=O)N4CCCCC4)CC2.OC(=O)CCC(=O)O

> <MMDid>
32457

> <Molecular_Formula>
C30H41N3O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.299537

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 11  1  0
 10 12  1  0
  1 14  1  0
  7 14  1  0
 13 14  2  0
 13 15  1  0
  5 16  2  0
  8 17  1  0
 15 17  2  0
  6 18  2  0
 16 18  1  0
 15 19  1  0
 16 20  1  0
 19 20  2  0
  2 21  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 12 22  1  0
 19 22  1  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D02672

> <Synonyms>
Metiapine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metiapine (USAN/INN)

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Sc4ccc(C)cc24

> <MMDid>
32458

> <Molecular_Formula>
C19H21N3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.145618

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  1 17  1  0
  9 18  1  0
 17 18  2  0
 15 19  2  0
 18 19  1  0
 16 20  2  0
 19 20  1  0
  7 21  2  0
  8 22  2  0
 21 22  1  0
 15 23  1  0
 16 24  1  0
 23 24  2  0
 17 25  1  0
 20 25  1  0
 10 26  1  0
 11 26  1  0
 12 26  1  0
 13 27  1  0
 14 27  1  0
 21 27  1  0
  2 28  1  0
 22 28  1  0
  3 29  1  0
 23 29  1  0
  4 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D02673

> <Synonyms>
Milipertine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milipertine (USAN/INN)

> <Canonical_Smiles>
COc1cc2[nH]c(C)c(CCN3CCN(CC3)c4ccccc4OC)c2cc1OC

> <MMDid>
32459

> <Molecular_Formula>
C24H31N3O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.236542

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 12  1  0
 10 12  1  0
  5 13  2  0
  7 13  1  0
  9 14  1  0
 11 14  1  0
  6 15  2  0
 13 15  1  0
  9 16  1  0
 15 16  1  0
  8 17  1  0
 16 17  2  0
 12 18  1  0
 14 18  1  0
  2 19  1  0
 10 19  1  0
 11 19  1  0
 18 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D02674

> <Synonyms>
Naranol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naranol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1CN(C)CC2Cc3c(OC12O)ccc4ccccc34

> <MMDid>
32460

> <Molecular_Formula>
C18H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.13390671

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  3 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  1 15  1  0
  4 15  2  0
  2 16  1  0
  7 17  1  0
  8 17  1  0
  5 18  1  0
 14 18  2  0
  9 19  1  0
 16 19  2  0
  6 20  1  0
 14 21  1  0
 20 21  2  0
 17 22  1  0
 20 22  1  0
 15 23  1  0
 19 24  1  0
 18 25  1  0
 16 26  1  0
 23 26  2  0
 22 27  2  0
 11 28  1  0
 12 28  1  0
 13 28  1  0
 10 29  1  0
 23 29  1  0
 24 29  1  0
 24 30  2  0
 21 31  1  0
 27 31  1  0
M  END
> <Source_Id>
D02675

> <Synonyms>
Ocaperidone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ocaperidone (USAN)

> <Canonical_Smiles>
CC1=CC=CN2C(=O)C(=C(C)N=C12)CCN3CCC(CC3)c4noc5cc(F)ccc45

> <MMDid>
32461

> <Molecular_Formula>
C24H25FN4O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1961542

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 10 16  1  0
 11 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 19  2  0
 18 19  1  0
 18 21  1  0
 20 21  2  0
 12 22  1  0
 13 22  1  0
 14 22  1  0
 16 23  1  0
 19 23  1  0
 20 23  1  0
 20 24  1  0
 15 25  1  0
 17 25  1  0
M  END
> <Source_Id>
D02676

> <Synonyms>
Oxiperomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxiperomide (USAN/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1C3CCN(CCOc4ccccc4)CC3

> <MMDid>
32462

> <Molecular_Formula>
C20H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.179027

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  4 12  2  0
  5 13  2  0
 12 13  1  0
  6 16  1  0
 15 16  2  0
 12 17  1  0
 14 17  2  0
  1 18  1  0
  8 18  1  0
  9 18  1  0
 10 19  1  0
 11 19  1  0
 14 19  1  0
  7 20  1  0
 14 20  1  0
 15 20  1  0
 13 21  1  0
 15 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D02677

> <Synonyms>
Pentiapine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentiapine maleate (USAN)

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Sc4nccn24.OC(=O)\C=C/C(=O)O

> <MMDid>
32463

> <Molecular_Formula>
C19H21N5O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.131426

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  4 18  2  0
 17 18  1  0
  7 19  1  0
 16 19  2  0
  5 20  2  0
 18 20  1  0
  6 21  2  0
 20 21  1  0
 16 22  1  0
 21 22  1  0
  8 23  1  0
 22 23  2  0
 19 24  1  0
  9 25  1  0
 10 25  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D02678

> <Synonyms>
Pinoxepin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pinoxepin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.OCCN1CCN(CC\C=C/2\c3ccccc3COc4ccc(Cl)cc24)CC1

> <MMDid>
32464

> <Molecular_Formula>
C23H29Cl3N2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.12946113

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4 12  1  0
  4 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  1  0
  7 20  1  0
 17 20  2  0
 18 20  1  0
  5 21  2  0
 17 22  1  0
  6 23  2  0
 21 23  1  0
  8 24  1  0
 22 24  2  0
 12 25  1  0
 14 25  1  0
 15 25  1  0
 13 26  1  0
 21 26  1  0
 22 26  1  0
 16 27  1  0
 18 28  2  0
 23 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D02679

> <Synonyms>
Piperacetazine (USAN/INN)
 Quide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperacetazine (USAN/INN)

> <Canonical_Smiles>
CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1

> <MMDid>
32465

> <Molecular_Formula>
C24H30N2O2S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.202799

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 20  1  0
 18 21  1  0
 16 22  1  0
 23 24  2  0
 19 28  1  0
 19 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 25 34  1  0
 26 34  1  0
 27 34  1  0
 23 35  1  0
 33 35  2  0
 20 36  2  0
 33 37  1  0
 21 38  2  0
 36 38  1  0
 24 39  1  0
 37 39  2  0
 22 40  1  0
  2 41  1  0
  3 41  1  0
 28 42  1  0
 30 42  1  0
 31 42  1  0
 29 43  1  0
 36 43  1  0
 37 43  1  0
 40 44  2  0
 32 47  1  0
 40 47  1  0
 38 48  1  0
 39 48  1  0
 35 49  1  0
 41 49  1  0
 45 49  2  0
 46 49  2  0
M  END
> <Source_Id>
D02680

> <Synonyms>
Pipotiazine palmitate (USAN)
 Piportil depot (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipotiazine palmitate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)S(=O)(=O)N(C)C)CC1

> <MMDid>
32466

> <Molecular_Formula>
C40H63N3O4S2

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.425999

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  2  9  1  0
 10  5  1  1
  7 10  1  0
  4 11  1  0
  9 11  2  0
 12  8  1  1
 10 12  1  0
  7 13  1  0
 11 14  1  0
 13 14  2  0
 12 15  1  0
 14 15  1  0
  9 16  1  0
 13 16  1  0
  3 17  1  0
  6 17  1  0
  8 17  1  0
 15 18  2  0
M  END
> <Source_Id>
D02681

> <Synonyms>
Piquindone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piquindone hydrochloride (USAN)

> <Canonical_Smiles>
O.O.Cl.CCc1c(C)[nH]c2C[C@H]3CCN(C)C[C@@H]3C(=O)c12

> <MMDid>
32467

> <Molecular_Formula>
C15H27ClN2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.17102071

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  8  2  0
  5  9  1  0
  6 11  1  0
 11 10  1  1
  7 12  1  0
  8 13  1  0
 13 14  2  0
 12 15  2  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 10 18  1  0
 16 18  2  0
  4 19  1  0
  9 19  1  0
 11 19  1  0
 16 20  1  0
  2 21  1  0
 13 21  1  0
  3 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D02682

> <Synonyms>
Remoxipride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Remoxipride (USAN)

> <Canonical_Smiles>
CCN1CCC[C@@H]1CN=C(O)c2c(OC)ccc(Br)c2OC

> <MMDid>
32468

> <Molecular_Formula>
C16H23BrN2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.0892056

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  8  2  0
  5  9  1  0
  6 11  1  0
 11 10  1  1
  7 12  1  0
  8 13  1  0
 13 14  2  0
 12 15  2  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 10 18  1  0
 16 18  2  0
  4 19  1  0
  9 19  1  0
 11 19  1  0
 16 20  1  0
  2 21  1  0
 13 21  1  0
  3 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D02683

> <Synonyms>
Remoxipride hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Remoxipride hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CCN1CCC[C@@H]1CN=C(O)c2c(OC)ccc(Br)c2OC

> <MMDid>
32469

> <Molecular_Formula>
C16H26BrClN2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.07644831

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 16  1  1  1
 14 16  1  0
 17  2  1  1
 15 17  1  0
  8 18  2  0
  9 19  2  0
 18 19  1  0
 10 20  2  0
 18 20  1  0
 11 21  2  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 12 23  1  0
 14 23  1  0
 15 23  1  0
 13 24  1  0
 20 24  1  0
 21 24  1  0
M  END
> <Source_Id>
D02684

> <Synonyms>
Rimcazole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rimcazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.C[C@@H]1CN(CCCn2c3ccccc3c4ccccc24)C[C@H](C)N1

> <MMDid>
32470

> <Molecular_Formula>
C21H29Cl2N3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.17385242

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  1 11  1  0
  9 12  1  0
 10 13  1  0
  3 15  2  0
  4 15  1  0
  5 16  1  0
 14 16  2  0
  6 17  2  0
  7 17  1  0
 14 18  1  0
  8 19  1  0
 18 19  2  0
  2 20  1  0
 15 20  1  0
  9 21  1  0
 10 21  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 11 28  1  0
 12 28  1  0
 13 28  1  0
 20 29  2  0
 21 30  1  0
M  END
> <Source_Id>
D02685

> <Synonyms>
Seperidol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seperidol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)c(c3)C(F)(F)F

> <MMDid>
32471

> <Molecular_Formula>
C22H23Cl2F4NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.10419722

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  1 14  1  0
  2 15  2  0
  3 15  1  0
  6 16  1  0
  7 16  1  0
  4 17  2  0
  5 17  1  0
  8 18  1  0
 14 18  2  0
 15 19  1  0
 16 19  1  0
 18 20  1  0
 17 22  1  0
 14 23  1  0
 21 23  2  0
  9 24  1  0
 10 24  1  0
 11 24  1  0
 12 25  1  0
 20 25  1  0
 21 25  1  0
 19 26  2  0
 20 27  2  0
 13 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D02686

> <Synonyms>
Setoperone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Setoperone (USAN/INN)

> <Canonical_Smiles>
CC1=C(CCN2CCC(CC2)C(=O)c3ccc(F)cc3)C(=O)N4CCSC4=N1

> <MMDid>
32472

> <Molecular_Formula>
C21H24FN3O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.1573262

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  5  6  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  1  0
  2 19  1  0
  9 20  2  0
 10 21  2  0
 20 21  1  0
 11 22  2  0
 12 23  2  0
 22 23  1  0
 20 24  1  0
 21 26  1  0
 25 26  2  0
 13 27  1  0
 15 27  1  0
 16 27  1  0
 17 28  1  0
 18 28  1  0
 22 28  1  0
 14 29  1  0
 24 29  1  0
 25 29  1  0
 24 30  2  0
 25 31  1  0
 19 32  1  0
 23 32  1  0
M  END
> <Source_Id>
D02687

> <Synonyms>
Tioperidone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tioperidone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCSc1ccccc1N2CCN(CCCCN3C(=Nc4ccccc4C3=O)O)CC2

> <MMDid>
32473

> <Molecular_Formula>
C25H33ClN4O2S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.20127471

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 11  1  0
  4 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  1  0
  5 19  2  0
  6 20  2  0
 19 20  1  0
  7 21  1  0
  8 22  1  0
 19 23  1  0
  9 24  1  0
 10 24  1  0
 21 24  1  0
 22 24  1  0
 23 25  2  0
 11 26  1  0
 13 26  1  0
 14 26  1  0
 12 27  1  0
 15 27  1  0
 16 27  1  0
 17 28  1  0
 18 28  1  0
 23 28  1  0
 21 29  2  0
 22 30  2  0
 20 31  1  0
 25 31  1  0
M  END
> <Source_Id>
D02688

> <Synonyms>
Tiospirone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiospirone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C1CCC(=O)C12CCN(CCCCN3CCN(CC3)c4nsc5ccccc45)CC2

> <MMDid>
32474

> <Molecular_Formula>
C24H33ClN4O2S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.20127471

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  3 11  1  0
  5 11  1  0
  4 12  1  0
 12  7  1  1
  8 13  1  0
  6 14  1  0
 13 14  2  0
  2 15  1  0
 11 16  2  0
 12 16  1  0
 13 16  1  0
  9 17  1  0
 15 17  2  0
 15 18  1  0
 10 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D02689

> <Synonyms>
Ramelteon (JAN/USAN/INN)
 Rozerem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ramelteon (JAN/USAN/INN)

> <Canonical_Smiles>
CCC(=NCC[C@H]1CCc2ccc3OCCc3c12)O

> <MMDid>
32475

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 13 19  2  0
 17 19  1  0
 15 20  2  0
 14 21  2  0
 18 21  1  0
 16 22  1  0
 18 22  1  0
 20 24  1  0
 23 25  1  0
 19 26  1  0
 20 26  1  0
 22 27  2  0
 23 27  1  0
 23 28  1  1
 24 28  2  0
  1 29  1  0
 21 29  1  0
 25 29  1  0
 24 30  1  0
 25 31  2  0
M  END
> <Source_Id>
D02693

> <Synonyms>
Devazepide (USAN/INN)
 L 364718

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Devazepide (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)[C@H](N=C(O)c2cc3ccccc3[nH]2)N=C(c4ccccc4)c5ccccc15

> <MMDid>
32476

> <Molecular_Formula>
C25H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.158626

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
 10 15  1  0
 14 15  2  0
 12 16  1  0
 13 16  1  0
  6 17  2  0
  7 18  2  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 18 20  1  0
 17 21  1  0
 18 21  1  0
 15 22  1  0
 19 23  1  0
 12 24  1  0
 21 24  2  0
 13 25  1  0
 22 25  2  0
  1 26  1  0
 16 26  1  0
 20 26  1  0
 22 27  1  0
 11 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D02694

> <Synonyms>
Tifluadom (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tifluadom (INN)

> <Canonical_Smiles>
CN1C(CN=C(O)c2ccsc2)CN=C(c3ccccc3F)c4ccccc14

> <MMDid>
32477

> <Molecular_Formula>
C22H20FN3OS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.1311112

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
 11  1  1  1
  7 11  1  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  7 14  1  0
  8 14  2  0
  5 15  2  0
  6 15  1  0
  9 16  2  0
 14 16  1  0
  8 17  1  0
  9 18  1  0
 17 18  2  0
 13 19  1  0
 16 19  1  0
 15 20  1  0
 19 21  2  0
 11 22  1  0
 12 22  1  0
 21 22  1  0
 12 23  2  0
 10 24  1  0
 17 24  1  0
 10 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D02696

> <Synonyms>
Talampanel (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talampanel (INN)

> <Canonical_Smiles>
C[C@H]1Cc2cc3OCOc3cc2C(=NN1C(=O)C)c4ccc(N)cc4

> <MMDid>
32478

> <Molecular_Formula>
C19H19N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.142642

$$$$

  SciTegic01210910592D

 51 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  2 14  1  0
  7 15  1  0
 11 16  1  0
 10 17  1  0
  8 18  2  0
 12 19  1  0
 13 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  2  0
 18 23  1  0
 16 24  1  0
 19 24  1  0
 25 26  2  0
 14 27  1  0
 17 27  1  0
 15 28  1  0
 25 28  1  0
 16 29  2  0
 25 29  1  0
 23 30  1  0
 26 30  1  0
 24 31  2  0
 26 31  1  0
 11 33  1  0
 12 33  1  0
 20 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 17 38  1  0
 32 38  2  0
 20 39  2  0
 21 40  2  0
 27 41  1  0
 28 42  2  0
 29 43  1  0
 30 44  2  0
 31 45  1  0
 32 46  1  0
 33 47  1  1
  3 48  1  0
 18 48  1  0
 13 49  1  0
 21 49  1  0
 14 50  1  0
 22 50  1  0
 19 51  1  1
 22 51  1  0
M  END
> <Source_Id>
D02697

> <Synonyms>
Valrubicin (USP/INN)
 Valstar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valrubicin (USP/INN)

> <Canonical_Smiles>
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@@H](OC2CC(N=C(O)C(F)(F)F)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1

> <MMDid>
32479

> <Molecular_Formula>
C34H36F3NO13

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
13

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.2138786

$$$$

  SciTegic01210910592D

 46 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  2  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 14 15  1  0
 16 10  1  1
  8 17  1  0
  9 18  1  0
 17 18  2  0
  6 19  1  0
  7 20  2  0
 21 11  1  1
  4 22  2  0
 23 13  1  1
 14 23  1  0
 16 24  1  0
 23 24  1  0
 19 25  2  0
 20 25  1  0
 26 27  1  0
 15 28  1  0
 16 28  1  0
 21 29  1  0
 26 29  1  0
 24 30  1  1
 22 31  1  0
 27 32  1  0
 25 33  1  0
 26 34  1  1
 27 35  1  1
 30 36  2  0
  1 37  1  0
 19 37  1  0
  2 38  1  0
 20 38  1  0
 10 39  1  0
 30 39  1  0
 11 40  1  0
 31 40  1  0
 12 41  1  0
 17 41  1  0
 12 42  1  0
 18 42  1  0
 21 43  1  0
 32 43  1  0
 28 44  1  1
 32 44  1  1
 29 45  1  1
 31 45  1  0
  5 46  1  0
 22 46  1  0
M  END
> <Source_Id>
D02698

> <Synonyms>
Teniposide (USAN/INN)
 Vumon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teniposide (USAN/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@@H]2[C@H]3[C@@H](COC3=O)[C@@H](O[C@@H]4O[C@H]5COC(O[C@@H]5[C@@H](O)[C@@H]4O)c6cccs6)c7cc8OCOc8cc27

> <MMDid>
32480

> <Molecular_Formula>
C32H32O13S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.156366

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
 14 18  1  0
 15 18  1  0
 14 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 13 21  1  0
 16 21  1  0
 19 21  1  0
 19 22  2  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D02699

> <Synonyms>
Thiazesim hydrochloride (USAN)
 Altinil(TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiazesim hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCN1C(=O)CC(Sc2ccccc12)c3ccccc3

> <MMDid>
32481

> <Molecular_Formula>
C19H23ClN2OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.12196171

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  7  2  0
  2  8  1  0
  5  9  1  0
  3 10  1  0
 11 12  1  0
  4 13  1  0
  6 15  2  0
 11 15  1  0
  7 16  1  0
 12 16  1  0
  8 17  2  0
 15 17  1  0
  9 18  2  0
 14 19  1  0
 17 19  1  0
 10 20  1  0
 18 20  1  0
 16 21  2  0
 18 21  1  0
 19 21  1  0
 13 22  1  0
 14 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D02700

> <Synonyms>
Taclamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Taclamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1CCN2CC3c4ccccc4CCc5cccc(C2C1)c35

> <MMDid>
32482

> <Molecular_Formula>
C21H24ClN

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.15972671

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  2  0
  4 10  1  0
  5 12  1  0
 11 12  2  0
  6 13  2  0
 11 13  1  0
  7 14  2  0
  8 15  2  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 14 18  1  0
 16 19  1  0
 15 20  1  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 10 25  2  0
 17 25  1  0
 13 26  1  0
 17 26  1  0
 18 27  2  0
 19 28  2  0
 18 29  1  0
 20 29  1  0
 19 30  1  0
 20 30  1  0
M  END
> <Source_Id>
D02701

> <Synonyms>
Talniflumate (USAN/INN)
 Somalgen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talniflumate (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)c1cccc(Nc2ncccc2C(=O)OC3OC(=O)c4ccccc34)c1

> <MMDid>
32483

> <Molecular_Formula>
C21H13F3N2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.0827426

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 14  2  0
  7 14  1  0
 12 14  1  0
  4 15  2  0
  5 15  1  0
  8 16  2  0
  9 16  1  0
 13 17  1  0
 15 17  1  0
 12 18  1  0
 10 19  1  0
 13 19  1  0
 17 20  1  1
 18 21  2  0
 18 22  1  0
 11 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D02702

> <Synonyms>
Talibegron hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talibegron hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O[C@H](CNCCOc1ccc(CC(=O)O)cc1)c2ccccc2

> <MMDid>
32484

> <Molecular_Formula>
C18H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.12373671

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
 11 14  1  0
 14 13  1  1
  9 15  2  0
 14 15  1  0
 10 16  2  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
  1 18  1  0
 17 18  1  1
M  END
> <Source_Id>
D02703

> <Synonyms>
Tametraline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tametraline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN[C@H]1CC[C@H](c2ccccc2)c3ccccc13

> <MMDid>
32485

> <Molecular_Formula>
C17H20ClN

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.12842671

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  8 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  2  0
 19 21  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
 15 24  2  0
 23 24  1  0
 20 25  1  0
 22 25  2  0
  1 26  1  0
  2 26  1  0
 16 26  1  0
 17 27  1  0
 21 27  1  0
 23 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
M  END
> <Source_Id>
D02704

> <Synonyms>
Tampramine fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tampramine fumarate (USAN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2C(=Nc3cccnc13)c4ccccc4.OC(=O)\C=C\C(=O)O

> <MMDid>
32486

> <Molecular_Formula>
C27H28N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.211056

$$$$

  SciTegic01210910592D

 91 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  1  1  1
  8  2  1  1
  9  3  1  1
 10  4  1  1
 11  5  1  1
 12  6  1  1
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  7 25  1  0
 13 25  1  0
  8 26  1  0
 15 26  1  0
  9 27  1  0
 14 27  1  0
 10 28  1  0
 17 28  1  0
 11 29  1  0
 16 29  1  0
 12 30  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
 13 43  1  1
 14 44  1  1
 15 45  1  1
 16 46  1  1
 17 47  1  1
 18 48  1  1
 19 49  1  1
 20 50  1  1
 21 51  1  1
 22 52  1  1
 23 53  1  1
 24 54  1  1
  7 55  1  0
 31 55  1  1
  9 56  1  0
 32 56  1  1
  8 57  1  0
 33 57  1  1
 11 58  1  0
 34 58  1  1
 10 59  1  0
 35 59  1  1
 12 60  1  0
 36 60  1  1
 25 61  1  1
 32 61  1  0
 26 62  1  1
 31 62  1  0
 27 63  1  1
 34 63  1  0
 28 64  1  1
 33 64  1  0
 29 65  1  1
 36 65  1  0
 30 66  1  1
 35 66  1  0
 67 68  1  0
 68 69  1  0
 70 71  1  0
 69 72  1  0
 70 73  1  0
 71 74  1  0
 72 75  1  0
 73 76  1  0
 74 77  1  0
 78 79  2  0
 75 81  1  0
 78 81  1  0
 82 76  1  1
 83 79  1  1
 82 83  1  0
 80 84  1  0
 82 84  1  0
 80 85  1  0
 83 85  1  0
 77 86  1  0
 81 87  1  1
 84 88  2  0
 85 89  1  1
 86 90  2  0
 86 91  1  0
M  END
> <Source_Id>
D02705

> <Synonyms>
Alprostadil alfadex (JP15)
 Tandetron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alprostadil alfadex (JP15)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O.OC[C@@H]2O[C@H]3O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]4CO)O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]5CO)O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]6CO
)O[C@@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]7CO)O[C@@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]8CO)O[C@@H]2[C@@H](O)[C@@H]3O

> <MMDid>
32487

> <Molecular_Formula>
C56H94O35

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1326.557575

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  1  0
  4 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
 11 13  2  0
  7 14  2  0
 10 15  2  0
 13 15  1  0
 14 15  1  0
 14 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  CHG  2  16  -1  20   1
M  END
> <Source_Id>
D02706

> <Synonyms>
Sodium gualenate hydrate (JAN)
 Azulene sulfonate sodium hydrate
 Sodium guaiazulene sulfonate
 Azunol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium gualenate hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)[O-]

> <MMDid>
32488

> <Molecular_Formula>
C15H19NaO4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.090176

$$$$

  SciTegic01210910592D

 95100  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Co  0  1
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 91 92  1  0
 92 93  2  0
 92 94  1  0
M  CHG  6  75   1  77  -1  78  -1  79  -1  80  -1  95   3
M  END
> <Source_Id>
D02707

> <Synonyms>
Hydroxocobalamin acetate (JP15)
 Docelan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxocobalamin acetate (JP15)

> <Canonical_Smiles>
[Co+3].C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)[O-])C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)O[C@@H]
6[C@H](O)[C@@H](O[C@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78.CC(=O)O

> <MMDid>
32489

> <Molecular_Formula>
C64H91CoN13O16P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
13

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1387.5776392

$$$$

  SciTegic01210910592D

 18 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  1  6  1  0
  3  6  1  0
  1  7  1  0
  4  7  2  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
M  CHG  8   9  -1  10  -1  11  -1  12   3  13   3  14  -1  15  -1  16  -1
M  END
> <Source_Id>
D02708

> <Synonyms>
Alcloxa (JAN/USAN/INN)
 Aluminum chlorohydroxy allantoinate
 Allantolox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alcloxa (JAN/USAN/INN)

> <Canonical_Smiles>
O.O.[OH-].[OH-].[Al+3].[Al+3].[Cl-].[O-]C(=N)NC1N=C([O-])N=C1[O-]

> <MMDid>
32490

> <Molecular_Formula>
C4H9Al2ClN4O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
2

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.97905559

$$$$

  SciTegic01210910592D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  9  1  0
  4 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 18  2  0
 10 18  1  0
 11 19  1  0
 13 19  1  0
 12 20  2  0
 17 20  1  0
 14 21  2  0
 15 22  2  0
 21 22  1  0
 17 23  2  0
 18 24  1  0
 21 24  1  0
 19 25  2  0
 20 25  1  0
 23 27  1  0
 26 28  1  0
 24 29  2  0
 26 29  1  0
 26 30  1  1
 27 30  2  0
  1 31  1  0
 22 31  1  0
 28 31  1  0
 16 32  1  0
 23 32  1  0
 25 32  1  0
 27 33  1  0
 28 34  2  0
M  END
> <Source_Id>
D02710

> <Synonyms>
Tarazepide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tarazepide (INN)

> <Canonical_Smiles>
CN1C(=O)[C@H](N=C(O)c2cc3cccc4CCCn2c34)N=C(c5ccccc5)c6ccccc16

> <MMDid>
32491

> <Molecular_Formula>
C28H24N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.189926

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  6  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  8 12  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  1
  5 20  1  0
 13 21  1  1
 15 21  2  0
 11 22  1  0
 20 23  2  0
 22 23  1  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 10 25  1  0
 15 26  1  0
 16 27  2  0
 18 28  2  0
 18 29  1  0
  6 30  1  0
 11 30  1  0
  7 31  1  0
 17 31  1  1
 32 34  1  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
M  END
> <Source_Id>
D02711

> <Synonyms>
Propylene glycolate cefatrizine (JP15)
 Seapuron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propylene glycolate cefatrizine (JP15)

> <Canonical_Smiles>
CC(O)CO.N[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnn[nH]3)O)c4ccc(O)cc4

> <MMDid>
32492

> <Molecular_Formula>
C21H26N6O7S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.130441

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 I   0  5
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
 15 22  2  0
 16 22  1  0
 11 23  2  0
 12 23  1  0
 17 24  2  0
 18 24  1  0
 13 25  2  0
 14 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  1  0
 21 28  1  0
 25 29  1  0
 27 29  2  0
 26 30  1  0
 28 30  2  0
  3 31  1  0
  4 31  1  0
  5 31  1  0
 19 31  1  0
 20 32  1  0
 28 32  1  0
 23 33  1  0
 24 33  1  0
M  CHG  2  31   1  34  -1
M  END
> <Source_Id>
D02712

> <Synonyms>
Tibezonium iodide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tibezonium iodide (INN)

> <Canonical_Smiles>
[I-].CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(C1)c3ccc(Sc4ccccc4)cc3

> <MMDid>
32493

> <Molecular_Formula>
C28H32IN3S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.108232

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
 13 14  1  0
  8 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 15 21  1  0
 16 22  1  0
  9 23  2  0
 13 23  1  0
 10 24  2  0
 14 24  1  0
 11 25  2  0
 23 25  1  0
 12 26  2  0
 24 26  1  0
 15 28  1  0
 16 28  1  0
 27 28  1  0
 27 29  2  0
 17 30  1  0
 21 30  1  0
 22 30  1  0
 18 31  1  0
 19 31  1  0
 28 31  1  0
 20 32  1  0
 25 32  1  0
 26 32  1  0
 27 33  1  0
M  END
> <Source_Id>
D02713

> <Synonyms>
Carpipramine hydrochloride hydrate (JAN)
 Carpipramine dihydrochloride (USAN)
 Defekton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carpipramine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.OC(=N)C1(CCN(CCCN2c3ccccc3CCc4ccccc24)CC1)N5CCCCC5

> <MMDid>
32494

> <Molecular_Formula>
C28H42Cl2N4O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.26848142

$$$$

  SciTegic01210910592D

 68 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 19 21  1  0
 20 22  1  0
 15 23  1  0
 24 25  1  0
 32  1  1  1
 16 32  1  0
 26 32  1  0
  2 33  1  0
 17 33  2  0
 34  3  1  1
 27 34  1  0
 35  4  1  1
 28 35  1  0
 36  5  1  1
 26 36  1  0
  6 37  1  0
 27 37  2  0
 38  7  1  1
 19 38  1  0
 20 39  1  0
 39 28  1  1
 29 39  1  0
 40 21  1  1
 30 40  1  0
 41 18  1  1
 31 42  1  0
 34 42  1  0
 22 43  1  0
 30 44  1  0
 33 44  1  0
 45 31  1  1
 35 45  1  0
 29 46  1  0
 43 46  1  0
 36 47  1  0
 37 48  1  0
 47 49  1  0
 48 49  1  0
 50 51  1  0
 41 52  1  0
 38 53  1  0
 50 53  1  0
 23 54  1  0
 41 54  1  0
 51 54  1  0
 24 55  1  0
 42 56  2  0
 47 57  2  0
 48 58  1  1
 50 59  2  0
 51 60  2  0
 52 61  2  0
 53 62  1  1
  8 63  1  0
 44 63  1  1
  9 64  1  0
 46 64  1  1
 10 65  1  0
 49 65  1  1
 25 66  1  0
 43 66  1  1
 45 67  1  0
 52 67  1  0
 40 68  1  0
 53 68  1  0
M  END
> <Source_Id>
D02714

> <Synonyms>
Everolimus (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Everolimus (JAN/USAN/INN)

> <Canonical_Smiles>
CO[C@H]1C[C@@H](C[C@H](C)[C@H]2CC(=O)[C@@H](C)\C=C(/C)\[C@H](O)[C@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(/C)\[C@@H](C[C@H]3CC[C@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@@H]4C(=O)O2)OC)CC[C@@H]1OCCO

> <MMDid>
32495

> <Molecular_Formula>
C53H83NO14

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.581359

$$$$

  SciTegic01210910592D

 30 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  1  0
  9 12  2  0
  9 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  1  0
 10 16  1  0
 13 17  1  0
  8 18  1  0
 16 18  1  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
M  CHG  4  21  -1  23  -1  27   1  28   1
M  END
> <Source_Id>
D02715

> <Synonyms>
Balsalazide disodium (USAN)
 Colazide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Balsalazide disodium (USAN)

> <Canonical_Smiles>
O.O.[Na+].[Na+].OC(=O)c1cc(ccc1[O-])N=Nc2ccc(cc2)C(=O)NCCC(=O)[O-]

> <MMDid>
32496

> <Molecular_Formula>
C17H17N3Na2O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.081107

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  7  3  1  1
  4  7  1  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  2  0
  8 11  1  0
M  END
> <Source_Id>
D02716

> <Synonyms>
Pregabalin (JAN/USAN/INN)
 Lyrica (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pregabalin (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](CN)CC(=O)O

> <MMDid>
32497

> <Molecular_Formula>
C8H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.125929

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Source_Id>
D02717

> <Synonyms>
Valnoctamide (USAN/INN)
 Axiquel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valnoctamide (USAN/INN)

> <Canonical_Smiles>
CCC(C)C(CC)C(=N)O

> <MMDid>
32498

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  7 12  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
M  END
> <Source_Id>
D02718

> <Synonyms>
Valrocemide (USAN/INN)
 Valproyl glycinamide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valrocemide (USAN/INN)

> <Canonical_Smiles>
CCCC(CCC)C(=NCC(=N)O)O

> <MMDid>
32499

> <Molecular_Formula>
C10H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.152478

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 13 14  1  0
 15 10  1  1
 13 15  1  0
 16 11  1  1
 15 16  1  0
 14 17  1  0
 16 17  1  0
 12 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Source_Id>
D02719

> <Synonyms>
Rosaprostol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosaprostol (INN)

> <Canonical_Smiles>
CCCCCC[C@@H]1CCC(O)[C@H]1CCCCCCC(=O)O

> <MMDid>
32500

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  3  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  2  0
  2 15  1  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 17 12  1  1
 10 18  2  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 17 20  1  0
 21 14  1  1
 11 22  1  0
 17 23  1  0
 23 18  1  1
 21 23  1  0
 16 24  2  0
 18 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  2  0
 22 28  1  0
 21 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D02720

> <Synonyms>
Beraprost (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beraprost (USAN)

> <Canonical_Smiles>
CC#CCC(C)[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]12

> <MMDid>
32501

> <Molecular_Formula>
C24H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.209325

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  3  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  2 15  1  0
  7 15  1  0
  8 16  2  0
 12 16  1  0
 13 16  1  0
 17 12  1  1
 14 17  1  0
 18 10  1  1
 19 13  1  1
 17 19  1  0
 18 19  1  0
 11 20  1  0
 15 20  1  0
 14 21  1  0
 18 21  1  0
  9 22  1  0
 20 23  1  1
 21 24  1  1
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D02721

> <Synonyms>
Iloprost (INN)
 Ventavis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iloprost (INN)

> <Canonical_Smiles>
CC#CCC(C)[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2C\C(=C/CCCC(=O)O)\C[C@@H]12

> <MMDid>
32502

> <Molecular_Formula>
C22H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.23006

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  8 11  2  0
 12 13  2  0
 16  2  1  1
  9 16  1  0
 14 16  1  0
 12 17  1  0
 14 17  1  0
 18 10  1  1
 19 13  1  1
 18 19  1  0
 15 20  1  0
 18 20  1  0
 15 21  1  0
 19 21  1  0
 11 22  1  0
 17 23  1  1
 20 24  2  0
 21 25  1  1
 22 26  2  0
 22 27  1  0
M  END
> <Source_Id>
D02722

> <Synonyms>
Limaprost (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Limaprost (INN)

> <Canonical_Smiles>
CCCC[C@@H](C)C[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCC\C=C\C(=O)O

> <MMDid>
32503

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
  6 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 18 19  2  0
  8 20  1  0
 15 22  1  0
 18 22  1  0
 23 19  1  1
 16 24  1  0
 23 24  1  0
 21 25  1  0
 23 25  1  0
 21 26  1  0
 24 26  2  0
 17 27  1  0
 14 28  1  0
 22 29  1  1
 25 30  1  1
 27 31  2  0
 28 32  2  0
 20 33  1  0
 27 33  1  0
 26 34  1  0
 28 34  1  0
M  END
> <Source_Id>
D02723

> <Synonyms>
Ecraprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecraprost (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=C1CCCCCCC(=O)OCCCC)OC(=O)CCC

> <MMDid>
32504

> <Molecular_Formula>
C28H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.34509

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  2  0
 10 19  2  0
 11 19  1  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 21 12  1  1
 22 17  1  1
 21 22  1  0
 18 23  1  0
 21 23  1  0
 18 24  1  0
 22 24  1  0
 13 25  1  0
  2 26  1  0
 25 26  2  0
 20 27  1  1
 23 28  1  1
 24 29  1  1
 25 30  1  0
M  END
> <Source_Id>
D02724

> <Synonyms>
Bimatoprost (USAN/INN)
 Lumigan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bimatoprost (USAN/INN)

> <Canonical_Smiles>
CCN=C(O)CCC\C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)CCc2ccccc2

> <MMDid>
32505

> <Molecular_Formula>
C25H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.272259

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  2  7  2  0
  3  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  2  0
 13 17  1  0
 16 17  1  0
  9 18  2  0
 10 18  1  0
 19 11  1  1
 20 14  1  1
 19 20  1  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 20 22  1  0
 12 23  1  0
 23 24  2  0
 17 25  1  1
 21 26  2  0
 22 27  1  1
 23 28  1  0
 16 31  1  0
 18 31  1  0
  1 32  1  0
 24 32  1  0
 29 32  2  0
 30 32  2  0
M  END
> <Source_Id>
D02725

> <Synonyms>
Sulprostone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulprostone (USAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)N=C(O)CCC\C=C/C[C@H]1[C@H](\C=C\[C@H](O)COc2ccccc2)[C@@H](O)CC1=O

> <MMDid>
32506

> <Molecular_Formula>
C23H31NO7S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.182125

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 14  2  0
  6 15  1  0
  2 17  2  0
 16 17  1  0
 18 11  1  1
 17 18  1  0
 19 13  1  1
 18 19  1  0
 16 20  1  0
 19 20  1  0
 14 21  1  0
 12 22  1  0
  3 23  1  0
  4 23  1  0
 15 23  1  0
 21 23  1  0
 20 24  1  1
 21 25  1  1
 22 26  2  0
 22 27  1  0
M  END
> <Source_Id>
D02726

> <Synonyms>
Meteneprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meteneprost (USAN/INN)

> <Canonical_Smiles>
CCCCC(C)(C)[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=C)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
32507

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 15  1  0
 12 15  2  0
 10 16  1  0
 14 16  1  0
  7 17  2  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 18 20  1  0
 13 21  1  0
 19 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  1
 20 25  1  1
 21 26  1  1
 22 27  2  0
 22 28  1  0
 14 29  1  0
 17 29  1  0
M  CHG  2  28  -1  30   1
M  END
> <Source_Id>
D02727

> <Synonyms>
Cloprostenol sodium (USAN)
 Estrumate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloprostenol sodium (USAN)

> <Canonical_Smiles>
[Na+].O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)[O-]

> <MMDid>
32508

> <Molecular_Formula>
C22H28ClNaO6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.14721271

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 15  1  0
 12 15  2  0
 10 16  1  0
 14 16  1  0
  7 17  2  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 18 20  1  0
 13 21  1  0
 19 21  1  0
  9 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  1  1
 20 28  1  1
 21 29  1  1
 22 30  2  0
 22 31  1  0
 14 32  1  0
 17 32  1  0
M  CHG  2  31  -1  33   1
M  END
> <Source_Id>
D02728

> <Synonyms>
Fluprostenol sodium (USAN)
 Equimate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluprostenol sodium (USAN)

> <Canonical_Smiles>
[Na+].O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C\C=C/CCCC(=O)[O-]

> <MMDid>
32509

> <Molecular_Formula>
C23H28F3NaO6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.1735696

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
 11 12  1  0
  5 15  2  0
  6 15  1  0
 14 15  1  0
  7 16  1  0
 13 16  2  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 18 19  2  0
 16 20  1  0
 14 21  1  0
 20 21  2  0
  1 22  1  0
  2 22  1  0
 11 22  1  0
 20 23  1  0
  3 24  1  0
 18 24  1  0
  4 25  1  0
 19 25  1  0
 12 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D02729

> <Synonyms>
Itopride hydrochloride (JAN)
 Ganaton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Itopride hydrochloride (JAN)

> <Canonical_Smiles>
Cl.COc1ccc(cc1OC)C(=NCc2ccc(OCCN(C)C)cc2)O

> <MMDid>
32510

> <Molecular_Formula>
C20H27ClN2O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.16593571

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  5  8  1  0
 10 12  2  0
 11 12  1  0
  6 13  1  0
  9 13  2  0
  9 14  1  0
 12 14  1  0
  7 15  1  0
 14 15  2  0
 16 17  2  0
  8 18  1  0
 16 18  1  0
 10 19  1  0
 15 19  1  0
 11 20  2  0
 16 21  1  0
 20 21  1  0
  2 22  1  0
 13 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D02730

> <Synonyms>
Tegaserod maleate (USAN)
 Zelnorm(TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tegaserod maleate (USAN)

> <Canonical_Smiles>
CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12.OC(=O)\C=C/C(=O)O

> <MMDid>
32511

> <Molecular_Formula>
C20H27N5O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.20122

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  9 10  2  0
 11 13  1  0
 12 14  1  0
  4 16  1  0
  9 17  1  0
 15 17  2  0
 15 18  1  0
 10 19  1  0
 18 19  2  0
  8 20  1  0
 16 21  2  0
 18 22  1  0
 21 23  1  0
 16 24  1  0
 20 24  2  0
 22 25  2  0
 23 25  1  0
 22 26  1  0
  6 27  1  0
 11 27  1  0
 12 27  1  0
 13 28  1  0
 14 28  1  0
 20 29  1  0
 21 29  1  0
 26 29  1  0
 23 30  2  0
  7 33  1  0
 19 33  1  0
 17 34  1  0
 28 34  1  0
 31 34  2  0
 32 34  2  0
M  END
> <Source_Id>
D02731

> <Synonyms>
Vardenafil dihydrochoride (USAN)
 Levitra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vardenafil dihydrochoride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCCc1nc(C)c2C(=O)N=C(Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4

> <MMDid>
32512

> <Molecular_Formula>
C23H34Cl2N6O4S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.17393042

$$$$

  SciTegic01210910592D

 73 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
 12 14  1  0
 13 15  2  0
  5 16  1  0
  7 18  2  0
  8 18  1  0
  9 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 10 21  1  0
 11 22  2  0
 17 23  1  0
 21 23  1  0
 17 24  2  0
 21 25  2  0
 22 25  1  0
 24 26  1  0
 19 27  1  0
 22 28  1  0
 27 28  1  0
 26 29  2  0
 26 30  1  0
 29 31  1  0
 30 32  2  0
 31 32  1  0
 23 33  2  0
 27 34  2  0
 16 35  1  0
 20 35  1  0
 24 36  1  0
 25 36  1  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 38 43  1  0
 39 44  2  0
 40 45  1  0
 42 46  2  0
 42 47  1  0
 48 50  1  0
 49 51  2  0
 41 52  1  0
 43 54  2  0
 44 54  1  0
 45 54  1  0
 48 55  2  0
 49 55  1  0
 50 56  2  0
 51 56  1  0
 46 57  1  0
 47 58  2  0
 53 59  1  0
 57 59  1  0
 53 60  2  0
 57 61  2  0
 58 61  1  0
 60 62  1  0
 55 63  1  0
 58 64  1  0
 63 64  1  0
 62 65  2  0
 62 66  1  0
 65 67  1  0
 66 68  2  0
 67 68  1  0
 59 69  2  0
 63 70  2  0
 52 71  1  0
 56 71  1  0
 60 72  1  0
 61 72  1  0
M  END
> <Source_Id>
D02732

> <Synonyms>
Pranlukast hydrate (JAN)
 Onon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pranlukast hydrate (JAN)

> <Canonical_Smiles>
O.O=C(Nc1cccc2C(=O)C=C(Oc12)c3nn[nH]n3)c4ccc(OCCCCc5ccccc5)cc4.O=C(Nc6cccc7C(=O)C=C(Oc67)c8nn[nH]n8)c9ccc(OCCCCc%10ccccc%10)cc9

> <MMDid>
32513

> <Molecular_Formula>
C54H48N10O9

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
10

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.360575

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
 12 16  2  0
 13 16  1  0
  8 17  2  0
  9 17  1  0
 12 18  1  0
 13 19  2  0
 18 20  2  0
 19 20  1  0
 16 21  1  0
 14 22  1  0
 21 22  2  0
  1 23  1  0
  2 23  1  0
 10 23  1  0
 21 24  1  0
  3 25  1  0
 18 25  1  0
  4 26  1  0
 19 26  1  0
  5 27  1  0
 20 27  1  0
 11 28  1  0
 17 28  1  0
M  END
> <Source_Id>
D02733

> <Synonyms>
Trimethobenzamide hydrochloride (USP)
 Tigan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimethobenzamide hydrochloride (USP)

> <Canonical_Smiles>
Cl.COc1cc(cc(OC)c1OC)C(=NCc2ccc(OCCN(C)C)cc2)O

> <MMDid>
32514

> <Molecular_Formula>
C21H29ClN2O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.17650071

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  2  0
  1  8  1  0
  5  8  1  0
  8  6  1  1
  2  9  1  0
  3  9  1  0
  4 10  1  0
  5 10  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 12 17  1  0
 12 18  1  0
 14 18  1  0
 13 19  2  0
 14 19  1  0
  7 20  1  0
 10 20  1  1
 13 20  1  0
  6 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D02734

> <Synonyms>
Abacavir succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Abacavir succinate (USAN)

> <Canonical_Smiles>
OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(NC4CC4)NC(=N)N=C23.OC(=O)CCC(=O)O

> <MMDid>
32515

> <Molecular_Formula>
C18H24N6O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.180819

$$$$

  SciTegic01210910592D

101106  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  2  0
 10 11  1  0
 12 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 13 18  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
 22 27  1  0
 23 28  2  0
 12 29  1  0
 11 30  1  0
 13 31  1  0
  1 41  1  0
  2 41  1  0
 32 41  1  0
  3 42  1  0
  4 42  1  0
 43  5  1  1
  6 44  1  0
 20 45  2  0
 21 45  1  0
 34 45  1  0
 22 46  2  0
 23 46  1  0
 37 46  1  0
 19 47  1  0
 33 47  2  0
 35 47  1  0
 14 48  1  0
 36 48  1  0
 39 48  2  0
 15 49  2  0
 24 49  1  0
 16 50  2  0
 33 50  1  0
 49 50  1  0
 25 51  2  0
 26 51  1  0
 27 52  2  0
 28 52  1  0
 53 17  1  1
 54 32  1  1
 55 35  1  1
 56 34  1  1
 57 36  1  1
 58 38  1  1
 59 40  1  1
 18 60  1  0
 61 37  1  1
 38 62  1  0
 43 63  1  0
 54 64  1  0
 55 65  1  0
 56 66  1  0
 57 67  1  0
 58 68  1  0
 60 69  1  1
 61 70  1  0
 59 71  1  0
 53 72  1  0
 51 73  1  0
 62 74  2  0
 63 75  2  0
 29 76  2  0
 39 76  1  0
 30 77  1  0
 42 77  1  0
 43 78  1  0
 69 78  2  0
 44 79  2  0
 55 79  1  0
 53 80  1  0
 64 80  2  0
 54 81  1  0
 68 81  2  0
 56 82  1  0
 65 82  2  0
 57 83  1  0
 66 83  2  0
 58 84  1  0
 70 84  2  0
 59 85  1  0
 67 85  2  0
  7 86  1  0
 61 86  1  0
 71 86  1  0
 31 87  1  0
 60 87  1  0
 72 87  1  0
 40 88  1  0
 44 89  1  0
 52 90  1  0
 62 91  1  0
 63 92  1  0
 64 93  1  0
 65 94  1  0
 66 95  1  0
 67 96  1  0
 68 97  1  0
 69 98  1  0
 70 99  1  0
 71100  2  0
 72101  2  0
M  END
> <Source_Id>
D02738

> <Synonyms>
Abarelix (USAN/INN)
 Plenaxis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Abarelix (USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H](CO)N=C(O)[C@H](Cc2cccnc2)N=C(O)[C@H](Cc3ccc(Cl)cc3)N=C(O)[C@H](Cc4ccc5ccccc5c4)N=C(C)O)C(=N[C@H](CCCCNC(C)C)C(=O)N6CCC[C@@H]6
C(=N[C@@H](C)C(=N)O)O)O

> <MMDid>
32516

> <Molecular_Formula>
C72H95ClN14O14

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1414.68407371

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  6 13  1  0
  7 14  1  0
  2 17  1  0
  3 18  1  0
  9 19  1  0
 15 19  2  0
 10 20  1  0
 17 20  1  0
  8 21  1  0
 15 22  1  0
 18 22  1  0
 12 23  1  0
 21 23  2  0
 11 24  1  0
 16 25  2  0
 19 25  1  0
 16 26  1  0
 22 26  2  0
 20 27  2  0
 21 27  1  0
 24 28  1  0
 17 29  2  0
 18 30  2  0
 27 31  1  0
 28 32  2  0
 28 33  1  0
 13 34  1  0
 23 34  1  0
 14 35  1  0
 26 35  1  0
 24 36  1  0
 25 36  1  0
M  END
> <Source_Id>
D02739

> <Synonyms>
Ablukast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ablukast (USAN/INN)

> <Canonical_Smiles>
CCCc1c(O)c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(=O)C)C(=O)O)C(=O)C

> <MMDid>
32517

> <Molecular_Formula>
C28H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.22537

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  6 13  1  0
  7 14  1  0
  2 17  1  0
  3 18  1  0
  9 19  1  0
 15 19  2  0
 10 20  1  0
 17 20  1  0
  8 21  1  0
 15 22  1  0
 18 22  1  0
 12 23  1  0
 21 23  2  0
 11 24  1  0
 16 25  2  0
 19 25  1  0
 16 26  1  0
 22 26  2  0
 20 27  2  0
 21 27  1  0
 24 28  1  0
 17 29  2  0
 18 30  2  0
 27 31  1  0
 28 32  2  0
 28 33  1  0
 13 34  1  0
 23 34  1  0
 14 35  1  0
 26 35  1  0
 24 36  1  0
 25 36  1  0
M  CHG  2  31  -1  37   1
M  END
> <Source_Id>
D02741

> <Synonyms>
Ablukast sodium (USAN)
 Ulpax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ablukast sodium (USAN)

> <Canonical_Smiles>
[Na+].CCCc1c([O-])c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(=O)C)C(=O)O)C(=O)C

> <MMDid>
32518

> <Molecular_Formula>
C28H33NaO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.207315

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  2 12  2  0
  4 12  1  0
  2 13  1  0
  7 13  1  0
  9 13  1  1
  1 14  1  0
  5 15  1  1
  6 16  1  1
  8 17  1  0
  3 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D02742

> <Synonyms>
Acadesine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acadesine (USAN/INN)

> <Canonical_Smiles>
Nc1c(ncn1[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)C(=N)O

> <MMDid>
32519

> <Molecular_Formula>
C9H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.096421

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  3 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 13 15  1  0
 10 16  1  0
 15 16  1  0
 12 17  2  0
 14 17  1  0
  4 18  1  0
  5 18  1  0
 11 18  1  0
 12 19  1  0
 15 20  2  0
M  END
> <Source_Id>
D02746

> <Synonyms>
Acecainide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acecainide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCNC(=O)c1ccc(cc1)N=C(C)O

> <MMDid>
32520

> <Molecular_Formula>
C15H24ClN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.15570471

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  2  8  1  0
  3  8  1  0
  6  9  1  0
  8  9  1  0
  4 10  1  0
  5 10  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D02750

> <Synonyms>
Aceclidine (USAN/INN)
 Glaucostat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aceclidine (USAN/INN)

> <Canonical_Smiles>
CC(=O)OC1CN2CCC1CC2

> <MMDid>
32521

> <Molecular_Formula>
C9H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.110279

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 11  1  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 13 17  1  0
 12 18  2  0
 14 18  1  0
 11 19  1  0
 12 20  1  0
 15 23  1  0
 16 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D02751

> <Synonyms>
Acedapsone (USAN/INN)
 Hansolar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acedapsone (USAN/INN)

> <Canonical_Smiles>
CC(=Nc1ccc(cc1)S(=O)(=O)c2ccc(cc2)N=C(C)O)O

> <MMDid>
32522

> <Molecular_Formula>
C16H16N2O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.083079

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  5  1  0
  3  6  2  0
  4  7  2  0
  1  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  1  0
  8 11  2  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
  9 17  2  0
  9 18  1  0
 12 23  1  0
 13 23  1  0
 19 23  2  0
 20 23  2  0
 14 24  1  0
 17 24  1  0
 21 24  2  0
 22 24  2  0
M  CHG  2  18  -1  25   1
M  END
> <Source_Id>
D02752

> <Synonyms>
Acetosulfone sodium (USAN)
 Sulfadiasulfone sodium (INN)
 Promacetin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetosulfone sodium (USAN)

> <Canonical_Smiles>
[Na+].CC(=NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2)[O-]

> <MMDid>
32523

> <Molecular_Formula>
C14H14N3NaO5S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.027259

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  8  2  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
  9 11  1  0
  1 12  1  0
  8 12  1  0
 10 12  1  0
 10 13  2  0
 11 14  2  0
 11 15  1  0
  9 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D02753

> <Synonyms>
Acifran (USAN/INN)
 Reductol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acifran (USAN/INN)

> <Canonical_Smiles>
CC1(OC(=CC1=O)C(=O)O)c2ccccc2

> <MMDid>
32524

> <Molecular_Formula>
C12H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.05791

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
  1 14  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  9 15  1  0
 12 15  2  0
  3 16  1  0
 13 16  1  0
  4 17  1  0
  5 18  1  0
 17 18  2  0
 11 19  1  0
 16 19  2  0
 17 19  1  0
 13 20  2  0
 18 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
  6 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D02754

> <Synonyms>
Acitretin (USAN/INN)
 Soriatane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acitretin (USAN/INN)

> <Canonical_Smiles>
COc1cc(C)c(\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)c(C)c1C

> <MMDid>
32525

> <Molecular_Formula>
C21H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.188195

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  1
  3  8  2  0
  5  9  2  0
  5 10  1  0
  2 11  1  0
  8 11  1  0
M  END
> <Source_Id>
D02755

> <Synonyms>
Acivicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acivicin (USAN/INN)

> <Canonical_Smiles>
N[C@H]([C@H]1CC(=NO1)Cl)C(=O)O

> <MMDid>
32526

> <Molecular_Formula>
C5H7ClN2O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.01452071

$$$$

  SciTegic01210910592D

 58 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 18  2  1  1
 19  3  1  1
 20  4  1  1
 10 21  1  0
 14 22  2  0
 14 23  1  0
 15 24  1  0
 12 25  1  0
 18 25  1  0
 11 26  2  0
 16 27  1  0
 17 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 21 32  2  0
 26 32  1  0
 22 33  1  0
 28 33  1  0
 23 34  2  0
 22 35  1  0
 21 36  1  0
 23 36  1  0
 32 37  1  0
 34 37  1  0
 33 38  2  0
 34 38  1  0
 19 39  1  0
 24 39  1  0
 20 40  1  0
 27 40  1  0
 35 41  1  1
  8 42  1  0
 17 42  1  0
 35 42  1  0
  5 43  1  0
  6 43  1  0
 24 43  1  1
 25 44  2  0
 26 45  1  0
 27 46  1  1
 36 47  2  0
 37 48  2  0
 38 49  1  0
 41 50  2  0
 42 51  1  1
  7 52  1  0
 41 52  1  0
 18 53  1  0
 29 53  1  0
 19 54  1  0
 30 54  1  0
 20 55  1  0
 31 55  1  0
 28 56  1  1
 30 56  1  1
 29 57  1  1
 40 57  1  1
 31 58  1  1
 39 58  1  1
M  END
> <Source_Id>
D02756

> <Synonyms>
Aclarubicin (USAN/INN)
 Aclacinomycin A

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aclarubicin (USAN/INN)

> <Canonical_Smiles>
CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H]([C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@@H]1C(=O)OC

> <MMDid>
32527

> <Molecular_Formula>
C42H53NO15

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.341524

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 12  1  0
 10 12  2  0
  2 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 16 19  2  0
 18 19  1  0
 17 20  2  0
 19 20  1  0
 11 21  2  0
 17 21  1  0
 11 22  1  0
 20 22  1  0
 12 23  1  0
 16 23  1  0
 14 24  1  0
 18 24  2  0
  3 25  1  0
 13 25  1  0
 15 25  1  0
 13 26  2  0
M  END
> <Source_Id>
D02757

> <Synonyms>
Acodazole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acodazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C(=O)C)c1ccc(cc1)N=C2C=C(C)Nc3ccc4nc[nH]c4c23

> <MMDid>
32528

> <Molecular_Formula>
C20H20ClN5O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.13563771

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 12  1  0
  8 13  2  0
 11 14  2  0
  3 15  1  0
  4 16  1  0
 17 18  1  0
  1 20  1  0
  5 21  2  0
  6 21  1  0
  7 22  2  0
  8 22  1  0
  9 23  2  0
 10 23  1  0
 11 24  1  0
 19 24  2  0
 12 25  2  0
 13 25  1  0
 14 26  1  0
 20 26  1  0
 19 27  1  0
 26 27  2  0
 20 28  2  0
 21 28  1  0
 29 22  1  1
 28 29  1  0
 15 30  1  0
 16 30  1  0
 17 30  1  0
 23 31  1  0
 24 32  1  0
 18 33  1  0
 25 33  1  0
 27 34  1  0
 29 34  1  0
M  END
> <Source_Id>
D02758

> <Synonyms>
Acolbifene hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acolbifene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1=C([C@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5

> <MMDid>
32529

> <Molecular_Formula>
C29H32ClNO4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.20198671

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 10 13  1  0
 13 14  2  0
 11 15  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 21 25  1  0
 22 25  1  0
 23 26  1  0
 24 26  2  0
 24 27  1  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
M  END
> <Source_Id>
D02759

> <Synonyms>
Acrisorcin (USAN/INN)
 Akrinol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acrisorcin (USAN/INN)

> <Canonical_Smiles>
CCCCCCc1ccc(O)cc1O.N=C2c3ccccc3Nc4ccccc24

> <MMDid>
32530

> <Molecular_Formula>
C25H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.215078

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  2 14  1  0
  3 15  1  0
 13 16  1  0
  1 17  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
  5 19  1  0
 11 19  1  0
 13 20  2  0
 18 20  1  0
  6 21  2  0
 20 21  1  0
 12 22  1  0
 19 23  2  0
 21 23  1  0
 14 24  1  0
 15 24  1  0
 16 24  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D02760

> <Synonyms>
Acrivastine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acrivastine (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3cccc(\C=C\C(=O)O)n3

> <MMDid>
32531

> <Molecular_Formula>
C22H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.183778

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  9 11  2  0
  7 12  2  0
 11 12  1  0
  2 16  1  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
M  CHG  2  13  -1  18   1
M  END
> <Source_Id>
D02761

> <Synonyms>
Actinoquinol sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Actinoquinol sodium (USAN)

> <Canonical_Smiles>
[Na+].CCOc1ccc(c2cccnc12)S(=O)(=O)[O-]

> <MMDid>
32532

> <Molecular_Formula>
C11H10NNaO4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.022825

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 15  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 18  1  0
  4 18  1  0
  5 19  1  0
 11 20  2  0
 12 20  1  0
 21 13  1  1
 23 14  1  1
 20 23  1  0
 21 23  1  0
 22 23  1  0
 19 24  2  0
 22 24  1  0
 16 25  1  0
 17 25  1  0
 18 25  1  0
 15 26  1  0
 19 26  1  0
 21 26  1  0
 22 27  2  0
M  END
> <Source_Id>
D02762

> <Synonyms>
Actisomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Actisomide (USAN/INN)

> <Canonical_Smiles>
CC(C)N(CC[C@]1([C@@H]2CCCCN2C(=NC1=O)C)c3ccccc3)C(C)C

> <MMDid>
32533

> <Molecular_Formula>
C23H35N3O

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.278012

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 15  3  1  1
 13 15  1  0
  5 16  1  0
 13 16  1  0
  8 17  2  0
  7 18  1  0
 18 17  1  1
 19  6  1  1
 20  4  1  1
 19 20  1  0
 21 14  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  1  0
 24 26  1  0
 27  1  1  1
  9 27  1  0
 15 27  1  0
 19 27  1  0
 28  2  1  1
 10 28  1  0
 18 28  1  0
 11 29  1  0
 20 29  1  0
 28 29  1  0
 14 30  1  0
 22 31  1  1
 23 32  1  1
 24 33  1  1
 25 34  2  0
 29 35  1  1
 12 36  1  0
 25 36  1  0
 16 37  1  1
 26 37  1  1
 21 38  1  0
 26 38  1  0
M  END
> <Source_Id>
D02763

> <Synonyms>
Actodigin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Actodigin (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@]4(C)[C@@H](CC[C@]34O)C5=CCOC5=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O

> <MMDid>
32534

> <Molecular_Formula>
C29H44O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.298535

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  3 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  1  0
  7 12  2  0
  8 12  1  0
  3 13  1  0
  4 13  1  0
  6 13  1  0
  1 14  1  0
  7 15  1  0
  2 16  1  0
  4 16  1  0
M  CHG  2  15  -1  17   1
M  END
> <Source_Id>
D02764

> <Synonyms>
Acyclovir sodium (USAN)
 Zovirax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acyclovir sodium (USAN)

> <Canonical_Smiles>
[Na+].OCCOCn1cnc2C(=NC(=N)Nc12)[O-]

> <MMDid>
32535

> <Molecular_Formula>
C8H10N5NaO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.068135

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1 18  1  0
  2 18  1  0
  3 19  2  0
  4 19  1  0
 12 19  1  0
  9 20  1  0
 10 20  1  0
 13 20  1  0
  9 21  1  0
 11 21  1  0
 14 21  1  0
 10 22  1  0
 11 22  1  0
 15 22  1  0
 16 23  1  0
 17 23  1  0
  5 24  2  0
  6 24  1  0
 12 25  1  0
  7 26  1  0
 13 26  1  0
 14 26  1  0
 15 26  1  0
 16 27  1  0
 18 27  1  0
 23 28  1  0
 25 29  2  0
  8 30  1  0
 25 30  1  0
 17 31  1  0
 24 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
M  END
> <Source_Id>
D02765

> <Synonyms>
Adaprolol maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adaprolol maleate (USAN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1.OC(=O)\C=C/C(=O)O

> <MMDid>
32536

> <Molecular_Formula>
C30H43NO8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.298869

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Source_Id>
D02766

> <Synonyms>
Valpromide (INN)
 Depamide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valpromide (INN)

> <Canonical_Smiles>
CCCC(CCC)C(=N)O

> <MMDid>
32537

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 10 16  1  0
 11 16  1  0
 13 16  1  0
 10 17  1  0
 12 17  1  0
 14 17  1  0
 11 18  1  0
 12 18  1  0
 15 18  1  0
 13 21  1  0
 14 21  1  0
 15 21  1  0
 19 21  1  0
  4 22  1  0
 19 22  2  0
  2 23  1  0
 20 23  2  0
  3 24  2  0
 20 24  1  0
  5 25  1  0
  6 25  1  0
  7 25  1  0
  8 26  1  0
  9 26  1  0
 20 26  1  0
 19 27  1  0
M  END
> <Source_Id>
D02767

> <Synonyms>
Adatanserin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adatanserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(=NCCN1CCN(CC1)c2ncccn2)C34CC5CC(CC(C5)C3)C4

> <MMDid>
32538

> <Molecular_Formula>
C21H32ClN5O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.22953771

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
 10 15  1  0
  9 16  1  0
 15 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 11 21  1  0
 19 21  2  0
 17 22  2  0
 18 23  2  0
 22 23  1  0
  1 24  1  0
  2 24  1  0
 12 24  1  0
 16 25  1  0
 17 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D02770
DB00546

> <Synonyms>
Adinazolam (USAN/INN)
Adinazolam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Adinazolam (USAN/INN)

> <Canonical_Smiles>
CN(C)Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12

> <MMDid>
32539

> <Molecular_Formula>
C19H18ClN5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.12507271

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
 10 15  1  0
  9 16  1  0
 15 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 11 21  1  0
 19 21  2  0
 17 22  2  0
 18 23  2  0
 22 23  1  0
  1 24  1  0
  2 24  1  0
 12 24  1  0
 16 25  1  0
 17 25  1  0
 18 25  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  2  0
M  END
> <Source_Id>
D02771

> <Synonyms>
Adinazolam mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adinazolam mesylate (USAN)

> <Canonical_Smiles>
CN(C)Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12.CS(=O)(=O)O

> <MMDid>
32540

> <Molecular_Formula>
C20H22ClN5O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.11318871

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D02772

> <Synonyms>
Adiphenine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adiphenine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
32541

> <Molecular_Formula>
C20H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.16520671

$$$$

  SciTegic01210910592D

 38 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1 15  1  0
 12 15  2  0
  8 16  2  0
  9 16  1  0
 11 17  1  0
 13 17  1  0
  6 18  2  0
  8 18  1  0
  4 19  2  0
 14 20  2  0
 19 20  1  0
  7 21  2  0
 16 21  1  0
  9 22  2  0
 10 23  1  0
  5 24  2  0
 19 24  1  0
 10 25  2  0
 15 26  1  0
 23 27  1  0
 26 27  2  0
 20 28  1  0
 22 29  1  0
 11 30  1  0
 17 30  1  0
 25 30  1  0
 26 30  1  0
 12 31  1  0
 27 31  1  0
 18 32  1  0
 28 32  1  0
 21 33  1  0
 22 33  1  0
 13 34  1  0
 25 34  1  0
 29 34  1  0
 23 35  2  0
 28 36  2  0
 29 37  2  0
 14 38  1  0
 24 38  1  0
M  END
> <Source_Id>
D02773

> <Synonyms>
Adozelesin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adozelesin (USAN/INN)

> <Canonical_Smiles>
Cc1c[nH]c2C(=O)C=C3N(CC4CC34c12)C(=O)c5cc6cc(NC(=O)c7coc8ccccc78)ccc6[nH]5

> <MMDid>
32542

> <Molecular_Formula>
C30H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.164106

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
M  END
> <Source_Id>
D02774

> <Synonyms>
Adrenalone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adrenalone (USAN/INN)

> <Canonical_Smiles>
CNCC(=O)c1ccc(O)c(O)c1

> <MMDid>
32543

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  8 14  2  0
  5 15  1  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 19 20  2  0
 11 21  1  0
 17 21  2  0
 16 22  1  0
 17 22  1  0
 18 22  1  0
 11 23  1  0
 18 23  1  0
 12 24  2  0
 13 25  2  0
 12 26  1  0
 19 26  1  0
 13 27  1  0
 20 27  1  0
 15 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D02775

> <Synonyms>
Adrogolide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adrogolide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCc1cc2C3C(CCc4cc(OC(=O)C)c(OC(=O)C)cc34)NCc2s1

> <MMDid>
32544

> <Molecular_Formula>
C22H26ClNO4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.12710771

$$$$

  SciTegic01210910592D

 23 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 15 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  3   7  -1   8  -1  23   2
M  END
> <Source_Id>
D02780

> <Synonyms>
Acamprosate calcium (USAN)
 Campral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acamprosate calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CC(=NCCCS(=O)(=O)O)O.CC(=NCCCS(=O)(=O)[O-])[O-]

> <MMDid>
32545

> <Molecular_Formula>
C10H20CaN2O8S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.0287012

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  7 11  1  0
 10 12  2  0
 10 13  2  0
M  END
> <Source_Id>
D02785

> <Synonyms>
Aklomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aklomide (USAN/INN)

> <Canonical_Smiles>
OC(=N)c1ccc(cc1Cl)N(=O)=O

> <MMDid>
32546

> <Molecular_Formula>
C7H5ClN2O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.99887071

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  9  1  1  1
  4 10  2  0
  5 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  9 12  1  0
  2 13  1  0
  3 13  1  0
  8 13  1  0
 11 14  1  0
  9 15  1  0
 12 16  2  0
 12 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D02787

> <Synonyms>
Alaproclate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alaproclate (USAN/INN)

> <Canonical_Smiles>
C[C@@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1

> <MMDid>
32547

> <Molecular_Formula>
C13H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.10260671

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  4  5  1  0
  2  7  1  0
  3  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 11  1  0
 10 11  2  0
  5 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 10 14  1  0
M  END
> <Source_Id>
D02797

> <Synonyms>
Albutoin (USAN/INN)
 Euprax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Albutoin (USAN/INN)

> <Canonical_Smiles>
CC(C)CC1N=C(S)N(CC=C)C1=O

> <MMDid>
32548

> <Molecular_Formula>
C10H16N2OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.098334

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
  2 15  1  0
  3 20  1  0
 17 20  1  0
 21  4  1  1
 16 21  1  0
 22  5  1  1
 18 22  1  0
 23  6  1  1
 24  7  1  1
 25  8  1  1
 26  9  1  1
 16 27  1  0
 28 14  1  1
 23 28  1  0
 19 29  1  0
 23 30  1  0
 24 30  1  0
 27 31  1  0
 20 32  2  0
 24 32  1  0
 25 33  1  0
 26 33  1  0
 25 34  1  0
 26 35  1  0
 31 36  1  0
 37 10  1  1
 18 37  1  0
 19 37  1  0
 38 11  1  1
 17 38  1  0
 34 38  1  0
 12 39  1  0
 15 39  1  0
 27 39  1  1
 30 40  1  1
 31 41  1  1
 35 42  2  0
 13 43  1  0
 37 43  1  0
 22 44  1  0
 29 44  1  0
 21 45  1  0
 36 45  1  0
 28 46  1  0
 35 46  1  0
 29 47  1  1
 33 47  1  1
 34 48  1  1
 36 48  1  1
 32 49  1  0
 38 49  1  0
M  END
> <Source_Id>
D02801

> <Synonyms>
Alemcinal (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alemcinal (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(C[C@@H](C)O2)OC)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)CC)[C@@]4(C)CC(=C(O4)[C@@H](C)[C@H](O)[C@@H]1C)C

> <MMDid>
32549

> <Molecular_Formula>
C38H67NO10

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.476499

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  2  0
  7 10  2  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source_Id>
D02803

> <Synonyms>
Aletamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aletamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC(CC=C)Cc1ccccc1

> <MMDid>
32550

> <Molecular_Formula>
C11H16ClN

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.09712671

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
  7 21  1  0
 15 21  1  0
 19 21  1  0
  8 22  1  0
 16 22  1  0
 20 22  1  0
 23 27  2  0
 24 28  2  0
 25 29  2  0
 26 30  2  0
 17 31  1  0
 23 31  1  0
 18 32  1  0
 24 32  1  0
 19 33  1  0
 25 33  1  0
 20 34  1  0
 26 34  1  0
 23 35  1  0
 25 35  1  0
 24 36  1  0
 26 36  1  0
M  END
> <Source_Id>
D02804

> <Synonyms>
Alexidine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alexidine (USAN/INN)

> <Canonical_Smiles>
CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC

> <MMDid>
32551

> <Molecular_Formula>
C26H56N10

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.46894

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  2  7  2  0
  3  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  3  0
  9 18  1  0
 10 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 20 11  1  1
 21 16  1  1
 20 21  1  0
 17 22  1  0
 20 22  1  0
 17 23  1  0
 21 23  1  0
 12 24  1  0
 19 25  1  1
 22 26  1  1
 23 27  1  1
 24 28  2  0
  1 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D02806

> <Synonyms>
Alfaprostol (USAN/INN)
 Gabbrostim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfaprostol (USAN/INN)

> <Canonical_Smiles>
COC(=O)CCC\C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@H]1C#C[C@@H](O)CCC2CCCCC2

> <MMDid>
32552

> <Molecular_Formula>
C24H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.271925

$$$$

  SciTegic01210910592D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <Source_Id>
D02807

> <Synonyms>
Algeldrate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Algeldrate (USAN/INN)

> <Canonical_Smiles>
O.[OH-].[OH-].[OH-].[Al+3]

> <MMDid>
32553

> <Molecular_Formula>
AlH5O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.00032344

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 14  1  0
  6 15  1  0
 12 15  2  0
  8 16  1  0
 12 16  1  0
 17  7  1  1
 18  9  1  1
 17 18  1  0
 19 13  1  1
 17 19  1  0
 20 13  1  1
  2 21  1  0
  3 21  1  0
 22  4  1  1
 10 22  1  0
 15 22  1  0
 18 22  1  0
 23  5  1  1
 11 23  1  0
 19 23  1  0
 24 14  1  1
 20 24  1  0
 23 24  1  0
 14 25  2  0
 16 26  2  0
 20 27  1  0
 21 27  1  0
 21 28  1  0
 24 28  1  0
M  END
> <Source_Id>
D02808

> <Synonyms>
Algestone acetonide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Algestone acetonide (USAN)

> <Canonical_Smiles>
CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C

> <MMDid>
32554

> <Molecular_Formula>
C24H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.24571

$$$$

  SciTegic01210910592D

 33 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
  1 18  1  0
  8 19  2  0
  9 19  1  0
 10 20  1  0
 16 20  2  0
 12 21  1  0
 16 21  1  0
 22 11  1  1
 23 13  1  1
 22 23  1  0
 24 17  1  1
 22 24  1  0
 25 17  1  1
 26  2  1  1
 14 26  1  0
 20 26  1  0
 23 26  1  0
 27  3  1  1
 15 27  1  0
 24 27  1  0
  4 28  1  0
 19 28  1  0
 29 18  1  1
 25 29  1  0
 27 29  1  0
 18 30  2  0
 21 31  2  0
 25 32  1  0
 28 32  1  0
 28 33  1  0
 29 33  1  0
M  END
> <Source_Id>
D02809

> <Synonyms>
Algestone acetophenide (USAN)
 Deladroxone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Algestone acetophenide (USAN)

> <Canonical_Smiles>
CC(=O)[C@@]12OC(C)(O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c6ccccc6

> <MMDid>
32555

> <Molecular_Formula>
C29H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.26136

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  1 10  1  0
  4 10  1  0
M  END
> <Source_Id>
D02812

> <Synonyms>
Aliflurane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aliflurane (USAN/INN)

> <Canonical_Smiles>
COC1(F)C(F)(F)C1(F)Cl

> <MMDid>
32556

> <Molecular_Formula>
C4H3ClF4O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.98085551

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  7  8  2  0
  6  9  1  0
  7 10  1  0
  9 12  2  0
  1 13  1  0
  2 13  1  0
 12 13  1  0
  9 14  1  0
  8 17  1  0
 11 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D02813

> <Synonyms>
Alipamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alipamide (USAN/INN)

> <Canonical_Smiles>
CN(C)N=C(O)c1ccc(Cl)c(c1)S(=O)(=O)N

> <MMDid>
32557

> <Molecular_Formula>
C9H12ClN3O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.02879071

$$$$

  SciTegic01210910592D

 49 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  1  1  1
  6  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  2 13  1  0
  3 13  1  0
 12 13  1  0
  4 14  1  0
  5 14  1  0
 12 14  1  0
  8 15  1  1
  7 16  1  0
 11 16  2  0
 10 17  2  0
 12 17  1  0
  9 18  2  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 14 22  1  0
 29 23  1  1
 28 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 24 35  1  0
 25 35  1  0
 34 35  1  0
 26 36  1  0
 27 36  1  0
 34 36  1  0
 30 37  1  1
 29 38  1  0
 33 38  2  0
 32 39  2  0
 34 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  1  0
 33 43  1  0
 35 44  1  0
 36 44  1  0
M  END
> <Source_Id>
D02814

> <Synonyms>
Alitame (USAN)
 Aclame (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alitame (USAN)

> <Canonical_Smiles>
O.O.O.O.O.C[C@@H](N=C(O)[C@H](N)CC(=O)O)C(=NC1C(C)(C)SC1(C)C)O.C[C@@H](N=C(O)[C@H](N)CC(=O)O)C(=NC2C(C)(C)SC2(C)C)O

> <MMDid>
32558

> <Molecular_Formula>
C28H60N6O13S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.365981

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
M  END
> <Source_Id>
D02817

> <Synonyms>
Allobarbital (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Allobarbital (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)N=C(O)C1(CC=C)CC=C

> <MMDid>
32559

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210910592D

 22  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  3
    0.0000    0.0000    0.0000 Al  0  3
    0.0000    0.0000    0.0000 Al  0  2
    0.0000    0.0000    0.0000 Al  0  2
    0.0000    0.0000    0.0000 Mg  0  3
    0.0000    0.0000    0.0000 Mg  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
M  CHG  8   1   1   2   1   3   2   4   2   5   1   6   1   7  -1   8  -1
M  CHG  6  12  -1  13  -1  14  -1  15  -1  16  -1  17  -1
M  END
> <Source_Id>
D02819

> <Synonyms>
Almadrate sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Almadrate sulfate (USAN)

> <Canonical_Smiles>
O.O.O.O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+].[Mg+].[Al+2].[Al+2].[Al+].[Al+].[O-]S(=O)(=O)[O-]

> <MMDid>
32560

> <Molecular_Formula>
Al4H16Mg2O15S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
2

> <Al_Count>
4

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.75608576

$$$$

  SciTegic01210910592D

 17  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  8   3  -1   4  -1   5   3   6   2   7   2   8   2   9  -1  10  -1
M  CHG  5  11  -1  12  -1  13  -1  14  -1  15  -1
M  END
> <Source_Id>
D02821

> <Synonyms>
Almagate (USAN/INN)
 Almax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Almagate (USAN/INN)

> <Canonical_Smiles>
O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Mg+2].[Mg+2].[Al+3].[O-]C(=O)[O-]

> <MMDid>
32561

> <Molecular_Formula>
CH11AlMg3O12

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
3

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.71999744

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
 15 17  1  0
 16 18  1  0
  5 19  2  0
  6 19  1  0
  7 20  2  0
  8 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  2  0
 12 22  1  0
 19 23  1  0
 20 23  1  0
 21 27  1  0
 22 28  1  0
 13 29  1  0
 24 29  2  0
 14 30  1  0
 25 30  2  0
 24 31  1  0
 25 31  1  0
 24 32  1  0
 26 32  2  0
 25 33  1  0
 26 33  1  0
 15 34  1  0
 16 34  1  0
 23 34  1  0
 17 35  1  0
 18 35  1  0
 26 35  1  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
M  END
> <Source_Id>
D02822

> <Synonyms>
Almitrine mesylate (USAN)
 Vectarion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Almitrine mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc(cc1)C(N2CCN(CC2)C3=NC(=NCC=C)NC(=NCC=C)N3)c4ccc(F)cc4

> <MMDid>
32562

> <Molecular_Formula>
C28H37F2N7O6S2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
669.2214814

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  7 10  1  0
  5 14  1  0
 11 14  2  0
 13 14  1  0
  7 15  1  0
 12 15  2  0
 11 16  1  0
 15 16  1  0
  6 17  1  0
 16 17  2  0
 12 18  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 10 19  1  0
  8 20  1  0
  9 20  1  0
 13 23  1  0
 20 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D02824
DB00918

> <Synonyms>
Almotriptan (USAN)
Almotriptan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Almotriptan (USAN)

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12

> <MMDid>
32563

> <Molecular_Formula>
C17H25N3O2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.166748

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  7 10  1  0
  5 14  1  0
 11 14  2  0
 13 14  1  0
  7 15  1  0
 12 15  2  0
 11 16  1  0
 15 16  1  0
  6 17  1  0
 16 17  2  0
 12 18  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 10 19  1  0
  8 20  1  0
  9 20  1  0
 13 23  1  0
 20 23  1  0
 21 23  2  0
 22 23  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 27 31  2  0
 27 32  1  0
M  END
> <Source_Id>
D02825

> <Synonyms>
Almotriptan malate (USAN)
 Axert (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Almotriptan malate (USAN)

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.OC(CC(=O)O)C(=O)O

> <MMDid>
32564

> <Molecular_Formula>
C21H31N3O7S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.188273

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 14  2  0
  7 14  1  0
  8 15  1  0
 15 13  1  1
  6 16  2  0
 14 16  1  0
  9 18  1  0
 13 18  1  0
 10 19  1  0
 17 19  2  0
 11 20  1  0
 17 20  1  0
 12 21  1  0
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D02826

> <Synonyms>
Alniditan dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alniditan dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.C(CNC[C@@H]1CCc2ccccc2O1)CN=C3NCCCN3

> <MMDid>
32565

> <Molecular_Formula>
C17H28Cl2N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.16401642

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  3  9  2  0
  4 10  2  0
  9 10  1  0
  5 11  1  0
  9 11  1  0
  6 12  1  0
  7 14  1  0
  8 14  1  0
 10 14  1  0
 13 14  1  0
 12 15  2  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
M  END
> <Source_Id>
D02828

> <Synonyms>
Alonimid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alonimid (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)C2(CC1)CCC(=O)c3ccccc23

> <MMDid>
32566

> <Molecular_Formula>
C14H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.089544

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  5 12  2  0
  9 13  1  0
 11 13  2  0
  6 14  2  0
 12 14  1  0
  7 15  1  0
 12 16  1  0
 15 16  2  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 10 19  1  0
 13 19  1  0
  2 20  1  0
 14 20  1  0
 15 20  1  0
  8 21  1  0
  9 21  1  0
 17 21  1  0
 17 22  2  0
M  END
> <Source_Id>
D02829

> <Synonyms>
Alosetron hydrochloride (USAN)
 Lotrpnex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alosetron hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1nc[nH]c1CN2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
32567

> <Molecular_Formula>
C17H19ClN4O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.12473871

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  6 11  1  1
  9 12  2  0
 10 12  1  0
  3 13  1  0
  8 13  1  1
 10 13  1  0
  4 14  1  0
  9 15  1  0
 10 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D02830

> <Synonyms>
Alovudine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alovudine (USAN/INN)

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@@H](F)[C@H](CO)O2)C(=O)N=C1O

> <MMDid>
32568

> <Molecular_Formula>
C10H13FN2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.0859362

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  3 11  1  0
  4 12  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 14 17  2  0
 13 18  1  0
 10 19  1  0
 13 20  1  0
 15 21  1  0
 18 21  2  0
 16 22  1  0
 17 23  1  0
 19 24  2  0
 21 24  1  0
 11 25  1  0
 12 25  1  0
 20 25  1  0
 14 26  1  0
 18 26  1  0
 19 26  1  0
 20 27  2  0
M  END
> <Source_Id>
D02833

> <Synonyms>
Alpidem (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alpidem (USAN/INN)

> <Canonical_Smiles>
CCCN(CCC)C(=O)Cc1c(nc2ccc(Cl)cn12)c3ccc(Cl)cc3

> <MMDid>
32569

> <Molecular_Formula>
C21H23Cl2N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.12181742

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
  8 13  2  0
 10 14  1  0
 11 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  2  0
 17 18  1  0
 11 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D02834

> <Synonyms>
Alprenoxime hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alprenoxime hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NC\C(=N/O)\COc1ccccc1CC=C

> <MMDid>
32570

> <Molecular_Formula>
C15H23ClN2O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.14480571

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  8  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 12  1  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  2  0
 11 17  1  0
 13 18  2  0
 14 19  2  0
M  CHG  2  17  -1  20   1
M  END
> <Source_Id>
D02835

> <Synonyms>
Alrestatin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alrestatin sodium (USAN)

> <Canonical_Smiles>
[Na+].[O-]C(=O)CN1C(=O)c2cccc3cccc(C1=O)c23

> <MMDid>
32571

> <Molecular_Formula>
C14H8NNaO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.035104

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  5 15  2  0
  6 15  1  0
  9 16  1  0
 10 16  1  0
  7 17  2  0
  8 17  1  0
  3 18  2  0
  4 19  2  0
 18 19  1  0
 15 20  1  0
 16 20  1  0
 18 21  1  0
 17 23  1  0
 19 24  1  0
 22 24  2  0
 11 25  1  0
 12 25  1  0
 13 25  1  0
 14 26  1  0
 21 26  1  0
 22 26  1  0
 20 27  2  0
 21 28  2  0
 22 29  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 30 34  1  1
 31 35  1  1
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
M  END
> <Source_Id>
D02836

> <Synonyms>
Altanserin tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Altanserin tartrate (USAN)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=Nc4ccccc4C3=O)S)CC2

> <MMDid>
32572

> <Molecular_Formula>
C26H28FN3O8S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.1581162

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  7  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  1  0
  7 12  1  0
  8 14  1  0
 11 14  1  0
 11 15  1  0
  3 20  1  0
  6 20  1  0
  9 21  1  0
 13 21  1  0
 16 21  2  0
 17 21  2  0
 10 22  1  0
 15 22  1  0
 18 22  2  0
 19 22  2  0
M  END
> <Source_Id>
D02838

> <Synonyms>
Althiazide (USAN)
 Altizide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Althiazide (USAN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl

> <MMDid>
32573

> <Molecular_Formula>
C11H14ClN3O4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.98349771

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  4  6  1  0
  3 10  1  0
  7 10  2  0
  8 10  1  0
  7 11  1  0
  9 11  2  0
  5 12  1  0
 12 11  1  1
  8 13  2  0
  9 13  1  0
  2 14  1  0
  6 14  1  0
 12 14  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
D02839

> <Synonyms>
Altinicline maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Altinicline maleate (USAN)

> <Canonical_Smiles>
CN1CCC[C@@H]1c2cncc(c2)C#C.OC(=O)\C=C/C(=O)O

> <MMDid>
32574

> <Molecular_Formula>
C16H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.126658

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  6  1  0
  5  7  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
  4 14  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
  7 16  1  0
 14 16  1  0
  8 17  1  0
 16 17  2  0
 18  6  1  1
 17 18  1  0
 19  9  1  1
 18 19  1  0
 20  2  1  1
 11 20  1  0
 19 20  1  0
 10 21  1  0
 12 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D02840

> <Synonyms>
Altrenogest (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Altrenogest (USAN/INN)

> <Canonical_Smiles>
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)CC=C

> <MMDid>
32575

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  7 10  2  0
  8 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  2  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  1  0
  3 14  1  0
  4 14  1  0
  8 14  1  0
  5 15  1  0
  6 15  1  0
  9 15  1  0
M  END
> <Source_Id>
D02841
DB00488

> <Synonyms>
Altretamine (USP/INN)
 Hexalen (TN)
Altretamine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Altretamine (USP/INN)

> <Canonical_Smiles>
CN(C)c1nc(nc(n1)N(C)C)N(C)C

> <MMDid>
32576

> <Molecular_Formula>
C9H18N6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.159294

$$$$

  SciTegic01210910592D

 24  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  7  2  0
  6  7  2  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
M  CHG  4   1   3   3  -1   4  -1   8  -1
M  END
> <Source_Id>
D02842

> <Synonyms>
Alum, ammonium (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alum, ammonium (USP)

> <Canonical_Smiles>
N.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].OS(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

> <MMDid>
32577

> <Molecular_Formula>
AlH28NO20S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.04615444

$$$$

  SciTegic01210910592D

 13  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  4   4  -1   8  -1  12  -1  13   3
M  END
> <Source_Id>
D02843

> <Synonyms>
Aluminum acetate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum acetate (USP)

> <Canonical_Smiles>
[Al+3].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]

> <MMDid>
32578

> <Molecular_Formula>
C6H9AlO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.02145344

$$$$

  SciTegic01210910592D

 14  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Al  0  1
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
M  CHG  8   3  -1   4  -1   7  -1   8  -1  11  -1  12  -1  13   3  14   3
M  END
> <Source_Id>
D02844

> <Synonyms>
Aluminum carbonate, basic (USAN)
 Basaljel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum carbonate, basic (USAN)

> <Canonical_Smiles>
[Al+3].[Al+3].[O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-]

> <MMDid>
32579

> <Molecular_Formula>
C3Al2O9

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
2

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.91731188

$$$$

  SciTegic01210910592D

 10  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <Source_Id>
D02845

> <Synonyms>
Aluminum chloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum chloride (USP)

> <Canonical_Smiles>
O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]

> <MMDid>
32580

> <Molecular_Formula>
AlCl3H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.95148657

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 11 12  2  0
  7 16  1  0
 11 16  1  0
 13 16  2  0
  8 17  1  0
  9 17  1  0
 10 18  2  0
 13 18  1  0
 15 19  2  0
 17 19  1  0
 14 20  1  0
 12 21  1  0
  3 23  1  0
  4 23  1  0
 14 23  1  0
 22 23  1  0
 18 24  1  0
 20 24  2  0
 19 25  1  0
 21 25  2  0
 20 26  1  0
 22 27  2  0
 22 28  1  0
 15 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D02846

> <Synonyms>
Cinalukast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinalukast (USAN/INN)

> <Canonical_Smiles>
CCC(CC)(CC(=Nc1cccc(\C=C\c2nc(cs2)C3CCC3)c1)O)C(=O)O

> <MMDid>
32581

> <Molecular_Formula>
C23H28N2O3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.182064

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  6 12  1  0
  1 15  1  0
 10 15  1  0
 13 15  2  0
  7 16  1  0
  8 16  1  0
 14 16  1  0
  9 17  2  0
 18 14  1  1
 17 18  1  0
 13 19  1  0
 11 20  1  0
 19 20  2  0
 12 22  2  0
 17 22  1  0
 18 23  1  0
 21 23  2  0
 19 24  1  0
 21 24  1  0
 20 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D02847

> <Synonyms>
Ontazolast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ontazolast (USAN/INN)

> <Canonical_Smiles>
Cc1ccc2OC(=N[C@H](CC3CCCCC3)c4ccccn4)Nc2c1

> <MMDid>
32582

> <Molecular_Formula>
C21H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.199762

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
 10 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 18 19  1  0
 12 20  1  0
 13 20  2  0
 14 20  1  0
 15 21  1  0
 16 21  2  0
 17 22  2  0
 21 22  1  0
 18 23  1  0
 22 25  1  0
 24 25  1  0
 24 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  1
 26 30  2  0
 26 31  1  0
 19 32  1  0
 25 32  1  1
 33 34  1  0
 33 35  1  0
 34 36  1  0
M  END
> <Source_Id>
D02848

> <Synonyms>
Pobilukast edamine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pobilukast edamine (USAN)

> <Canonical_Smiles>
O.NCCN.O[C@@H]([C@@H](SCCC(=O)O)c1ccccc1CCCCCCCCc2ccccc2)C(=O)O

> <MMDid>
32583

> <Molecular_Formula>
C28H44N2O6S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.292009

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  8  9  2  0
  4 12  2  0
  8 12  1  0
  5 13  1  0
 10 13  2  0
  9 14  1  0
 11 14  1  0
  6 15  2  0
 10 15  1  0
  7 16  2  0
 12 16  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 14 21  2  0
 16 21  1  0
 13 22  1  0
 11 25  1  0
 15 25  1  0
 17 26  1  0
 22 26  1  0
 23 26  2  0
 24 26  2  0
M  END
> <Source_Id>
D02849

> <Synonyms>
Ritolukast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ritolukast (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)S(=O)(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1

> <MMDid>
32584

> <Molecular_Formula>
C17H13F3N2O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.0598986

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 17 18  1  0
 14 20  1  0
 19 20  2  0
 15 21  2  0
 19 21  1  0
 22 16  1  1
 17 23  1  0
 20 24  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 29  1  0
 23 30  2  0
 23 31  1  0
 24 32  1  1
 18 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D02850

> <Synonyms>
Sulukast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulukast (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCC\C=C/C=C/[C@H](SCCC(=O)O)[C@H](O)c1cccc(c1)c2nn[nH]n2

> <MMDid>
32585

> <Molecular_Formula>
C25H36N4O3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.250812

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  5 10  1  0
  2 11  1  0
  8 12  1  0
 11 12  1  0
  6 13  1  0
  9 14  1  0
 13 14  2  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 20  1  0
 11 21  2  0
 16 22  1  0
 10 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D02851

> <Synonyms>
Tomelukast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tomelukast (USAN/INN)

> <Canonical_Smiles>
CCCc1c(O)c(ccc1OCCCCc2nn[nH]n2)C(=O)C

> <MMDid>
32586

> <Molecular_Formula>
C16H22N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.169191

$$$$

  SciTegic01210910592D

 93 99  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  1  1  1
  8  2  1  1
  9  3  1  1
 10  4  1  1
 11  5  1  1
 12  6  1  1
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  7 25  1  0
 13 25  1  0
  8 26  1  0
 15 26  1  0
  9 27  1  0
 14 27  1  0
 10 28  1  0
 17 28  1  0
 11 29  1  0
 16 29  1  0
 12 30  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
 13 43  1  1
 14 44  1  1
 15 45  1  1
 16 46  1  1
 17 47  1  1
 18 48  1  1
 19 49  1  1
 20 50  1  1
 21 51  1  1
 22 52  1  1
 23 53  1  1
 24 54  1  1
  7 55  1  0
 31 55  1  1
  9 56  1  0
 32 56  1  1
  8 57  1  0
 33 57  1  1
 11 58  1  0
 34 58  1  1
 10 59  1  0
 35 59  1  1
 12 60  1  0
 36 60  1  1
 25 61  1  1
 32 61  1  0
 26 62  1  1
 31 62  1  0
 27 63  1  1
 34 63  1  0
 28 64  1  1
 33 64  1  0
 29 65  1  1
 36 65  1  0
 30 66  1  1
 35 66  1  0
 67 69  1  0
 69 70  1  0
 71 72  1  0
 71 73  1  0
 72 74  1  0
 70 75  1  0
 73 76  1  0
 74 77  2  0
 78 79  2  0
 82 68  1  1
 75 82  1  0
 80 82  1  0
 78 83  1  0
 80 83  1  0
 84 76  1  1
 85 79  1  1
 84 85  1  0
 81 86  1  0
 84 86  1  0
 81 87  1  0
 85 87  1  0
 77 88  1  0
 83 89  1  1
 86 90  2  0
 87 91  1  1
 88 92  2  0
 88 93  1  0
M  END
> <Source_Id>
D02860

> <Synonyms>
Limaprost alfadex (JP15)
 Opalmon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Limaprost alfadex (JP15)

> <Canonical_Smiles>
CCCC[C@@H](C)C[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCC\C=C\C(=O)O.OC[C@@H]2O[C@H]3O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]4CO)O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]5CO)O[C@H]6[C@@H](O)[C@H](O)[C@@
H](O[C@H]6CO)O[C@@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]7CO)O[C@@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]8CO)O[C@@H]2[C@@H](O)[C@@H]3O

> <MMDid>
32587

> <Molecular_Formula>
C58H96O35

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1352.573225

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 25  2  0
 11 25  1  0
 18 25  1  0
 12 26  1  0
 21 26  2  0
 22 26  1  0
 13 27  2  0
 20 27  1  0
 28 18  1  1
 19 28  1  0
 19 29  1  0
 23 29  1  0
 14 30  2  0
 27 30  1  0
 24 31  1  0
 20 32  1  0
 30 33  1  0
 32 33  1  0
 28 34  1  0
 31 35  1  1
  1 36  1  0
  2 36  1  0
  3 36  1  0
 15 37  2  0
 21 37  1  0
 33 38  1  1
 34 38  2  0
 35 39  2  0
 36 39  1  0
 16 40  1  0
 22 40  1  0
 24 40  1  0
 17 41  1  0
 23 41  1  0
 31 41  1  0
 29 42  1  1
 32 43  1  1
 34 44  1  0
 35 45  1  0
 46 47  1  0
 47 48  1  0
 49 53  1  0
 50 53  1  0
 51 53  2  0
 52 53  2  0
M  END
> <Source_Id>
D02861

> <Synonyms>
Indinavir sulfate ethanolate (JAN)
 Crixivan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indinavir sulfate ethanolate (JAN)

> <Canonical_Smiles>
CCO.CC(C)(C)N=C(O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc3ccccc3)C(=N[C@H]4[C@@H](O)Cc5ccccc45)O.OS(=O)(=O)O

> <MMDid>
32588

> <Molecular_Formula>
C38H55N5O9S

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.372051

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  2  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <Source_Id>
D02862

> <Synonyms>
Aluminum phosphate (USP)
 Phosphaljel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum phosphate (USP)

> <Canonical_Smiles>
[Al+3].[O-]P(=O)([O-])[O-]

> <MMDid>
32589

> <Molecular_Formula>
AlO4P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.93496044

$$$$

  SciTegic01210910592D

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  4   4  -1   8  -1   9   3  10  -1
M  END
> <Source_Id>
D02866

> <Synonyms>
Aluminum subacetate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aluminum subacetate (USP)

> <Canonical_Smiles>
[OH-].[Al+3].CC(=O)[O-].CC(=O)[O-]

> <MMDid>
32590

> <Molecular_Formula>
C4H7AlO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.01088844

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 12 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 24 16  1  1
 23 24  1  0
 20 26  1  0
 23 27  1  0
 25 27  2  0
 15 28  1  0
 16 28  1  0
 25 29  1  0
 13 35  1  0
 17 35  1  0
 21 36  1  1
 25 36  1  0
 24 37  1  0
 30 38  1  0
 31 38  1  0
 32 38  2  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 33 39  2  0
 34 39  2  0
M  CHG  3  29  -1  30  -1  40   2
M  END
> <Source_Id>
D02867

> <Synonyms>
Fosamprenavir calcium hydrate (JAN)
 Lexiva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosamprenavir calcium hydrate (JAN)

> <Canonical_Smiles>
O.[Ca+2].CC(C)CN(C[C@H](OP(=O)(O)[O-])[C@@H](Cc1ccccc1)N=C([O-])O[C@@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
32591

> <Molecular_Formula>
C25H36CaN3O10PS

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.1484962

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  8  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
  2 13  1  0
  6 13  1  0
  7 13  1  0
  3 14  1  0
 11 14  1  0
 12 14  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
D02876

> <Synonyms>
Alvameline maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alvameline maleate (USAN)

> <Canonical_Smiles>
CCn1nnc(n1)C2=CCCN(C)C2.OC(=O)\C=C/C(=O)O

> <MMDid>
32592

> <Molecular_Formula>
C13H19N5O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.143705

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 15 19  1  0
 13 20  2  0
 14 20  1  0
 16 20  1  0
  2 21  1  0
 17 21  1  0
 18 21  1  0
 22 24  1  0
 23 25  1  0
 22 27  1  0
 23 27  1  0
 26 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
 26 32  2  0
 26 33  1  0
 27 34  1  0
M  END
> <Source_Id>
D02877

> <Synonyms>
Alverine citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alverine citrate (USAN)

> <Canonical_Smiles>
CCN(CCCc1ccccc1)CCCc2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
32593

> <Molecular_Formula>
C26H35NO7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.241354

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
 11 12  1  0
 18  1  1  1
 16 18  1  0
  7 19  2  0
  8 19  1  0
 13 19  1  0
 20 13  1  1
 17 20  1  0
  9 21  1  0
 14 21  2  0
 10 22  2  0
 14 22  1  0
 15 23  1  0
 20 24  1  0
 25  2  1  1
 11 25  1  0
 18 25  1  0
 21 25  1  0
 15 26  1  0
 24 26  2  0
 12 27  1  0
 16 27  1  0
 17 27  1  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  0
M  END
> <Source_Id>
D02878

> <Synonyms>
Alvimopan (USAN)
 Alvimopan dihydrate
 Entereg (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alvimopan (USAN)

> <Canonical_Smiles>
O.O.C[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=NCC(=O)O)O)CC[C@@]1(C)c3cccc(O)c3

> <MMDid>
32594

> <Molecular_Formula>
C25H36N2O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.257338

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  4 11  2  0
  6 12  1  0
  5 13  2  0
 11 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 12 17  1  0
  9 18  2  0
 11 18  1  0
 12 19  1  1
 14 19  1  0
 15 20  2  0
 16 20  1  0
 19 21  2  0
 20 21  1  0
 13 22  1  0
  1 23  1  0
  7 23  1  0
 10 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D02880

> <Synonyms>
Alvocidib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alvocidib (USAN/INN)

> <Canonical_Smiles>
Cl.CN1CC[C@H]([C@@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl

> <MMDid>
32595

> <Molecular_Formula>
C21H21Cl2NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.07967942

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
 10 14  1  0
 15  5  1  1
 16  6  1  1
 15 16  1  0
 17 11  1  1
 16 17  1  0
 10 18  2  0
 15 18  1  0
 19  7  1  1
 17 19  1  0
 11 20  2  0
 18 20  1  0
 21  3  1  1
  8 21  1  0
 19 21  1  0
  9 22  1  0
 12 22  1  0
 21 22  1  0
 20 23  1  0
 12 24  2  0
 13 25  2  0
 14 26  2  0
 13 27  1  0
 22 27  1  1
M  END
> <Source_Id>
D02881

> <Synonyms>
Amadinone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amadinone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
32596

> <Molecular_Formula>
C22H27ClO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.15978771

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  2  0
  8 11  1  0
 10 12  2  0
 16  2  1  1
  7 16  1  0
 13 16  1  0
  3 17  1  0
  8 17  2  0
  4 18  1  0
 13 18  2  0
 19  5  1  1
 14 20  1  0
 20 15  1  1
 21  9  1  1
 19 21  1  0
 22 10  1  1
 19 22  1  0
 21 22  1  0
 14 23  1  0
 24  6  1  1
 17 24  1  0
 11 25  1  0
 25 18  1  1
 26 12  1  1
 15 27  1  0
 23 28  1  0
 26 28  1  0
 23 29  1  1
 27 30  2  0
 27 31  1  0
 28 32  1  1
 20 33  1  0
 26 33  1  0
 24 34  1  0
 25 34  1  0
M  END
> <Source_Id>
D02883

> <Synonyms>
Ambruticin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambruticin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1O[C@@H](CC=C1C)\C(=C\[C@@H](C)\C=C\[C@@H]2[C@H](C)[C@H]2C=C[C@H]3O[C@@H](CC(=O)O)C[C@@H](O)[C@@H]3O)\C

> <MMDid>
32597

> <Molecular_Formula>
C28H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.29814

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 14 17  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
M  END
> <Source_Id>
D02884

> <Synonyms>
Ambuphylline (USAN)
 Bufylline
 Butaphyllamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambuphylline (USAN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O.CC(C)(N)CO

> <MMDid>
32598

> <Molecular_Formula>
C11H19N5O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.14879

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  3  5  1  0
  4  6  1  0
  2  9  1  0
  4  9  2  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
 10 12  1  0
  8 13  1  0
 11 13  2  0
 10 14  1  0
  6 16  2  0
 11 16  1  0
  5 17  1  0
  9 18  1  0
 12 23  1  0
 15 23  1  0
 19 23  2  0
 20 23  2  0
 13 24  1  0
 17 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
D02885

> <Synonyms>
Ambuside (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambuside (USAN/INN)

> <Canonical_Smiles>
C\C(=C\C=N\c1cc(Cl)c(cc1S(=O)(=O)NCC=C)S(=O)(=O)N)\O

> <MMDid>
32599

> <Molecular_Formula>
C13H16ClN3O5S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.02199171

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 10  2  0
  7 15  1  0
 11 15  2  0
  9 16  1  0
 11 16  1  0
 17  8  1  1
 18 12  1  1
 17 18  1  0
 13 19  1  0
 14 20  1  0
 21 12  1  1
 22  3  1  1
 10 22  1  0
 15 22  1  0
 23  4  1  1
 13 23  1  0
 18 23  1  0
  5 24  1  0
  6 24  1  0
 17 25  1  0
 19 25  1  0
 22 25  1  0
 26 20  1  1
 21 26  1  0
 23 26  1  0
 25 27  1  1
 14 28  1  0
 16 29  2  0
 19 30  1  1
 20 31  2  0
 21 32  1  0
 24 32  1  0
 24 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D02886

> <Synonyms>
Amcinafal (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amcinafal (USAN/INN)

> <Canonical_Smiles>
CCC1(CC)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
32600

> <Molecular_Formula>
C26H35FO6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.2417682

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  2  0
  7 17  2  0
  8 17  1  0
  9 18  1  0
 13 18  2  0
 11 19  1  0
 13 19  1  0
 20 10  1  1
 21 14  1  1
 20 21  1  0
 15 22  1  0
 16 23  1  0
 24 14  1  1
 25  1  1  1
 12 25  1  0
 18 25  1  0
 26  2  1  1
 15 26  1  0
 21 26  1  0
 27  3  1  1
 17 27  1  0
 20 28  1  0
 22 28  1  0
 25 28  1  0
 29 23  1  1
 24 29  1  0
 26 29  1  0
 28 30  1  1
 16 31  1  0
 19 32  2  0
 22 33  1  1
 23 34  2  0
 24 35  1  0
 27 35  1  0
 27 36  1  0
 29 36  1  0
M  END
> <Source_Id>
D02887

> <Synonyms>
Amcinafide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amcinafide (USAN/INN)

> <Canonical_Smiles>
C[C@]1(O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO)c6ccccc6

> <MMDid>
32601

> <Molecular_Formula>
C29H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.2261182

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  1
  1 15  1  0
  2 15  1  0
 11 15  1  0
  9 16  2  0
 10 16  1  1
  7 17  1  0
  8 17  1  0
  9 17  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
 12 19  2  0
 14 20  2  0
 14 21  1  0
 13 22  1  1
 15 22  1  0
M  END
> <Source_Id>
D02888

> <Synonyms>
Amdinocillin (USAN)
 Mecillinam (INN)
 Coactin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amdinocillin (USAN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](\N=C\N3CCCCCC3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32602

> <Molecular_Formula>
C15H23N3O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.146013

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  1
  1 20  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
  4 21  1  0
  5 21  1  0
 15 21  1  0
 12 22  2  0
 14 22  1  1
 10 23  1  0
 11 23  1  0
 12 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 16 25  2  0
 18 26  2  0
 19 27  2  0
 13 28  1  0
 18 28  1  0
 13 29  1  0
 19 29  1  0
 17 30  1  1
 21 30  1  0
M  END
> <Source_Id>
D02889

> <Synonyms>
Amdinocillin pivoxil (USAN)
 Pivmecillinam (INN)
 Coactabs (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amdinocillin pivoxil (USAN)

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](\N=C\N3CCCCCC3)C2=O

> <MMDid>
32603

> <Molecular_Formula>
C21H33N3O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.214093

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  5  1  1  1
  6  7  2  0
  6  8  1  0
  7 10  1  0
  9 11  2  0
  3 12  2  0
  6 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  4 15  1  1
  8 15  1  0
  1 16  1  0
  2 17  1  0
  5 17  1  0
  4 18  1  0
  5 18  1  0
M  END
> <Source_Id>
D02890

> <Synonyms>
Amdoxovir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amdoxovir (USAN/INN)

> <Canonical_Smiles>
NC1=C2N=CN([C@@H]3CO[C@H](CO)O3)C2=NC(=N)N1

> <MMDid>
32604

> <Molecular_Formula>
C9H12N6O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.097089

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 16 17  1  0
  1 19  1  0
 13 19  1  0
 16 19  1  0
 18 19  1  0
  2 20  1  0
 14 20  1  0
 15 21  1  0
 17 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D02891

> <Synonyms>
Amedalin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amedalin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCCCC1(C)C(=O)N(c2ccccc2)c3ccccc13

> <MMDid>
32605

> <Molecular_Formula>
C19H23ClN2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.14989071

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  1 16  1  0
  2 16  1  0
 13 17  1  0
 15 17  2  0
 12 18  1  0
 14 18  1  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 21 12  1  1
 20 21  1  0
 11 22  2  0
 23 13  1  1
 21 23  1  0
 17 24  1  0
 20 24  2  0
 22 24  1  0
 18 25  1  1
 19 26  1  0
 25 26  2  0
  3 27  1  0
 14 27  1  0
 23 27  1  0
 15 28  1  0
 16 28  1  0
 22 28  1  0
 25 29  1  0
M  END
> <Source_Id>
D02893

> <Synonyms>
Amesergide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amesergide (USAN/INN)

> <Canonical_Smiles>
CC(C)n1cc2C[C@H]3[C@@H](C[C@@H](CN3C)C(=NC4CCCCC4)O)c5cccc1c25

> <MMDid>
32606

> <Molecular_Formula>
C25H35N3O

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.278012

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  1  0
  3 15  2  0
  4 16  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 15 21  1  0
 19 21  1  0
 16 22  1  0
 20 22  1  0
  7 23  1  0
 11 23  1  0
  8 24  1  0
 12 24  1  0
  9 25  1  0
 17 25  1  0
 10 26  1  0
 18 26  1  0
 13 27  1  0
 14 28  1  0
 21 29  2  0
 22 30  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <Source_Id>
D02894

> <Synonyms>
Ametantrone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ametantrone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O.CC(=O)O.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12

> <MMDid>
32607

> <Molecular_Formula>
C26H36N4O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.253316

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  5  8  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
  8 16  2  0
 10 17  2  0
 10 18  1  0
  9 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D02896

> <Synonyms>
Amflutizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amflutizole (USAN/INN)

> <Canonical_Smiles>
NC1C(SN=C1c2cccc(c2)C(F)(F)F)C(=O)O

> <MMDid>
32608

> <Molecular_Formula>
C11H9F3N2O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.0336836

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  1  0
 11 15  2  0
 14 16  1  0
 15 16  1  0
 14 17  2  0
 15 18  1  0
 13 19  2  0
 17 19  1  0
  2 20  1  0
 11 20  1  0
 17 20  1  0
 16 21  2  0
 18 22  2  0
 18 23  1  0
M  END
> <Source_Id>
D02897

> <Synonyms>
Amfonelic acid (USAN)
 Acidum amfonelicum (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amfonelic acid (USAN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2ccc(Cc3ccccc3)nc12

> <MMDid>
32609

> <Molecular_Formula>
C18H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.116093

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  5  7  1  0
  8  5  1  1
  6  8  1  0
  9  6  1  1
  4 10  1  0
  7 11  2  0
  8 12  1  0
  9 14  1  0
 10 15  2  0
 11 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  0
  9 21  1  0
 18 21  1  0
 19 21  1  0
 10 22  1  0
 20 23  2  0
  1 24  1  0
  2 24  1  0
 14 24  1  1
 15 25  1  0
 16 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  2  0
 20 30  1  0
 21 31  1  1
M  END
> <Source_Id>
D02899

> <Synonyms>
Amicycline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amicycline (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3Cc4ccc(N)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
32610

> <Molecular_Formula>
C21H23N3O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.153602

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  9 14  1  0
 13 15  2  0
 10 16  1  0
 13 16  1  0
 13 17  1  0
 11 20  1  0
 12 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D02900

> <Synonyms>
Amidapsone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amidapsone (USAN/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(=N)O)cc2

> <MMDid>
32611

> <Molecular_Formula>
C13H13N3O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.067763

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  1 11  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
  2 16  1  0
 12 16  1  0
 14 16  2  0
 15 16  2  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D02901

> <Synonyms>
Amidephrine mesylate (USAN)
 Amidefrine mesilate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amidephrine mesylate (USAN)

> <Canonical_Smiles>
CNCC(O)c1ccc(NS(=O)(=O)C)cc1.CS(=O)(=O)O

> <MMDid>
32612

> <Molecular_Formula>
C11H20N2O6S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.07628

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7 10  2  0
  9 11  2  0
  7 12  1  0
  8 13  2  0
 10 13  1  0
  8 14  1  0
 12 14  2  0
 10 15  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
  1 18  1  0
  2 19  1  0
  3 19  1  0
  4 19  1  0
  5 20  1  0
  6 20  1  0
 14 20  1  0
  9 21  1  0
 13 21  1  0
 18 21  1  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
M  END
> <Source_Id>
D02902

> <Synonyms>
Amifloxacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amifloxacin (USAN/INN)

> <Canonical_Smiles>
CNN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3

> <MMDid>
32613

> <Molecular_Formula>
C16H19FN4O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.1441192

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  7 10  2  0
  9 11  2  0
  7 12  1  0
  8 13  2  0
 10 13  1  0
  8 14  1  0
 12 14  2  0
 10 15  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
  1 18  1  0
  2 19  1  0
  3 19  1  0
  4 19  1  0
  5 20  1  0
  6 20  1  0
 14 20  1  0
  9 21  1  0
 13 21  1  0
 18 21  1  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D02903

> <Synonyms>
Amifloxacin mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amifloxacin mesylate (USAN)

> <Canonical_Smiles>
CNN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.CS(=O)(=O)O

> <MMDid>
32614

> <Molecular_Formula>
C17H23FN4O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.1322352

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  1 12  1  0
  2 12  1  0
 10 12  1  0
  4 13  2  0
  5 13  1  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 15 16  2  0
  3 17  1  0
 14 17  1  0
 11 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D02904

> <Synonyms>
Amiloxate (USP/INN)
 Neo Heliopan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amiloxate (USP/INN)

> <Canonical_Smiles>
COc1ccc(\C=C\C(=O)OCCC(C)C)cc1

> <MMDid>
32615

> <Molecular_Formula>
C15H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.141245

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 10 13  1  0
 13 14  2  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D02905

> <Synonyms>
Aminacrine hydrochloride (USAN)
 Aminoacridine hydrochloride
 Monacrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminacrine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.N=C1c2ccccc2Nc3ccccc13

> <MMDid>
32616

> <Molecular_Formula>
C13H11ClN2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.06107571

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  2   9  -1  11   1
M  END
> <Source_Id>
D02906

> <Synonyms>
Aminobenzoate potassium (USP)
 Potaba (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminobenzoate potassium (USP)

> <Canonical_Smiles>
[K+].Nc1ccc(cc1)C(=O)[O-]

> <MMDid>
32617

> <Molecular_Formula>
C7H6KNO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.0035609

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  2   9  -1  11   1
M  END
> <Source_Id>
D02907

> <Synonyms>
Aminobenzoate sodium (USP)
 Sodium aminobenzoate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminobenzoate sodium (USP)

> <Canonical_Smiles>
[Na+].Nc1ccc(cc1)C(=O)[O-]

> <MMDid>
32618

> <Molecular_Formula>
C7H6NNaO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.029624

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
D02908

> <Synonyms>
Aminolevulinic acid hydrochloride (USAN)
 Levulan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminolevulinic acid hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NCC(=O)CCC(=O)O

> <MMDid>
32619

> <Molecular_Formula>
C5H10ClNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.03492171

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 10  2  0
  6 11  1  0
  9 11  1  0
  8 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D02909

> <Synonyms>
Aminorex (USAN/INN)
 Apiquel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminorex (USAN/INN)

> <Canonical_Smiles>
N=C1NCC(O1)c2ccccc2

> <MMDid>
32620

> <Molecular_Formula>
C9H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.079313

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 14  1  0
  3 15  1  0
  4 15  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  1
  7 18  1  0
 11 18  1  1
 10 19  1  1
 13 19  1  1
 12 20  1  1
 14 20  1  0
 13 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D02911

> <Synonyms>
Amiprilose hydrochloride (USAN)
 Therafectin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amiprilose hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCCO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@@H](O)CO

> <MMDid>
32621

> <Molecular_Formula>
C14H28ClNO6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.16051671

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  2  0
  3  8  1  0
  7  8  1  0
  6  9  2  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  8 12  2  0
  4 13  1  0
  9 13  1  0
  1 14  1  0
 10 14  1  0
  2 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D02912

> <Synonyms>
Amiquinsin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amiquinsin hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.COc1cc2NC=CC(=N)c2cc1OC

> <MMDid>
32622

> <Molecular_Formula>
C11H15ClN2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.07712071

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  2 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 16 17  1  0
 15 18  2  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 14 21  1  0
  9 22  1  0
 12 23  1  0
 15 23  1  0
 19 24  2  0
 20 25  2  0
  3 26  1  0
 19 26  1  0
 10 27  1  0
 11 27  1  0
  4 28  1  0
 20 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
M  END
> <Source_Id>
D02914

> <Synonyms>
Amlodipine maleate (USAN)
 Amvaz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amlodipine maleate (USAN)

> <Canonical_Smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.OC(=O)\C=C/C(=O)O

> <MMDid>
32623

> <Molecular_Formula>
C24H29ClN2O9

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.15616071

$$$$

  SciTegic01210910592D

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
M  END
> <Source_Id>
D02919

> <Synonyms>
Ammonium carbonate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ammonium carbonate (NF)

> <Canonical_Smiles>
N.N.NC(=O)O.OC(=O)O

> <MMDid>
32624

> <Molecular_Formula>
C2H11N3O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.069872

$$$$

  SciTegic01210910592D

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
M  END
> <Source_Id>
D02920

> <Synonyms>
Ammonium lactate (USAN)
 Lactic acid ammonium salt (INN)
 Lac-Hydrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ammonium lactate (USAN)

> <Canonical_Smiles>
N.CC(O)C(=O)O

> <MMDid>
32625

> <Molecular_Formula>
C3H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.058244

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  END
> <Source_Id>
D02921

> <Synonyms>
Ammonium phosphate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ammonium phosphate (NF)

> <Canonical_Smiles>
N.N.OP(=O)(O)O

> <MMDid>
32626

> <Molecular_Formula>
H9N2O4P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.029995

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8 10  1  0
  9 11  2  0
  2 16  1  0
 12 16  1  0
 13 16  1  0
 17  3  1  1
 14 17  1  0
 18  4  1  1
 15 18  1  0
  8 19  2  0
  9 19  1  0
 12 19  1  0
 10 20  2  0
 11 20  1  0
  5 21  1  0
  6 21  1  0
  7 21  1  0
 20 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D02923

> <Synonyms>
Amorolfine (USAN/INN)
 Loceryl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amorolfine (USAN/INN)

> <Canonical_Smiles>
CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1

> <MMDid>
32627

> <Molecular_Formula>
C21H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.271864

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  1  9  1  0
  6  9  2  0
  2 10  1  0
  3 11  1  0
  7 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
 11 14  2  0
 13 14  1  0
  6 15  1  0
 10 16  2  0
 12 16  1  0
 10 17  1  0
 13 17  2  0
  4 18  1  0
 15 19  2  0
  5 20  1  0
  8 20  1  0
 11 21  1  0
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D02924

> <Synonyms>
Amotosalen hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amotosalen hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1=CC(=O)Oc2c(C)c3oc(C)c(COCCN)c3cc12

> <MMDid>
32628

> <Molecular_Formula>
C17H20ClNO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.10808671

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
M  CHG  2  20  -1  26   1
M  END
> <Source_Id>
D02925

> <Synonyms>
Amoxicillin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amoxicillin sodium (USAN)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc([O-])cc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32629

> <Molecular_Formula>
C16H18N3NaO5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.086488

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  7  9  1  0
  5 10  2  0
  6 10  1  0
  7 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  2  0
  9 15  1  0
M  END
> <Source_Id>
D02926

> <Synonyms>
Amphecloral (USAN)
 Amfecloral (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amphecloral (USAN)

> <Canonical_Smiles>
CC(Cc1ccccc1)\N=C\C(Cl)(Cl)Cl

> <MMDid>
32630

> <Molecular_Formula>
C11H12Cl3N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.00353213

$$$$

  SciTegic01210910592D

 91 93  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
 13 18  1  0
 15 19  1  0
 17 20  1  0
 14 21  1  0
 16 22  1  0
 17 23  1  0
  2 30  1  0
  3 30  1  0
  4 31  1  0
  8 31  1  0
 18 31  1  0
  5 32  1  0
  6 33  1  0
 24 34  1  0
 25 35  1  0
 26 36  1  0
 19 37  1  0
 20 38  1  0
 27 39  1  0
 21 40  1  0
 28 41  1  0
 29 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 30 47  1  0
 32 48  1  0
 33 49  1  0
 34 50  1  0
 35 51  1  0
 37 52  1  0
 38 53  1  0
 39 54  1  0
 48 55  1  0
 36 56  1  0
 47 57  1  0
 49 58  1  0
 32 59  1  0
 28 60  1  0
 51 60  2  0
 29 61  1  0
 50 61  2  0
 33 62  1  0
 52 62  2  0
 34 63  1  0
 41 63  2  0
 36 64  1  0
 40 64  2  0
 35 65  1  0
 54 65  2  0
 42 66  2  0
 48 66  1  0
 47 67  1  0
 55 67  2  0
 49 68  1  0
 53 68  2  0
  7 69  1  0
 39 69  1  0
 56 69  1  0
 22 70  1  0
 37 70  1  0
 58 70  1  0
 23 71  1  0
 38 71  1  0
 57 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  2  0
 43 76  1  0
 44 77  2  0
 44 78  1  0
 45 79  2  0
 45 80  1  0
 46 81  2  0
 46 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 53 86  1  0
 54 87  1  0
 55 88  1  0
 56 89  2  0
 57 90  2  0
 58 91  2  0
M  END
> <Source_Id>
D02927

> <Synonyms>
Amphomycin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amphomycin (USAN)

> <Canonical_Smiles>
CCC(C)CCCCC\C=C\CC(=NC(CC(=O)O)C(=O)N(C)C(CC(=O)O)C(=NC(CC(=O)O)C(=NCC(=NC(CC(=O)O)C(=NCC(=NC(C(C)N)C(=NC(C(C)C)C(=O)N1CCCC1C(=NC2C(C)N=C(O)C3CCCCN3C2=O)O)O)O)O)O)O)O)O

> <MMDid>
32631

> <Molecular_Formula>
C58H91N13O20

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
13

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1289.650337

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Cl  0  5
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  2 11  1  0
  7 11  2  0
  9 12  2  0
 10 12  1  0
  6 13  1  0
 12 14  1  0
 14 15  2  0
  9 16  1  0
 13 16  2  0
 13 17  1  0
 14 17  1  0
  8 18  2  0
 10 18  1  0
 11 18  1  0
M  CHG  2  18   1  19  -1
M  END
> <Source_Id>
D02928

> <Synonyms>
Amprolium (USP/INN)
 Amprovine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amprolium (USP/INN)

> <Canonical_Smiles>
[Cl-].CCCC1=NC=C(C[n+]2ccccc2C)C(=N)N1

> <MMDid>
32632

> <Molecular_Formula>
C14H19ClN4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.12982371

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  4  8  2  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  6  9  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  2  0
M  END
> <Source_Id>
D02929

> <Synonyms>
Ampyzine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampyzine sulfate (USAN)

> <Canonical_Smiles>
CN(C)c1cnccn1.OS(=O)(=O)O

> <MMDid>
32633

> <Molecular_Formula>
C6H11N3O4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.047028

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
 11 14  2  0
 10 15  1  0
 13 15  2  0
 10 16  2  0
 12 16  1  0
 13 17  1  0
 14 17  1  0
 14 18  1  0
 11 19  1  0
 15 19  1  0
  6 20  1  0
  7 20  1  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
  4 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D02930

> <Synonyms>
Amquinate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amquinate (USAN/INN)

> <Canonical_Smiles>
CCCc1cc2C(=O)C(=CNc2cc1N(CC)CC)C(=O)OC

> <MMDid>
32634

> <Molecular_Formula>
C18H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.178693

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source_Id>
D02931

> <Synonyms>
Amylene hydrate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amylene hydrate (NF)

> <Canonical_Smiles>
CCC(C)(C)O

> <MMDid>
32635

> <Molecular_Formula>
C5H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.088815

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 15  1  1  1
 14 15  1  0
  2 16  1  0
  3 17  1  0
 18 14  1  1
  8 19  2  0
 15 19  1  0
 20  9  1  1
 18 20  1  0
 21 10  1  1
 18 21  1  0
 22  4  1  1
 11 22  1  0
 19 22  1  0
 20 22  1  0
 23  5  1  1
 12 23  1  0
 21 23  1  0
 13 24  1  0
 16 24  1  0
 23 24  1  0
 16 25  2  0
 17 26  2  0
 17 27  1  0
 24 27  1  1
M  END
> <Source_Id>
D02932

> <Synonyms>
Anagestone acetate (USAN)
 Anatropin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anagestone acetate (USAN)

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@]3(OC(=O)C)C(=O)C)[C@@]4(C)CCCC=C14

> <MMDid>
32636

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6  9  2  0
  6 11  1  0
  9 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  2  0
 10 14  1  0
  3 15  1  0
  4 15  1  0
 10 15  1  0
  8 16  1  0
M  END
> <Source_Id>
D02933

> <Synonyms>
Anagrelide hydrochloride (USAN)
 Agrylin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anagrelide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1=NC2=Nc3ccc(Cl)c(Cl)c3CN2C1

> <MMDid>
32637

> <Molecular_Formula>
C10H8Cl3N3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.97329513

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
 10 11  2  0
  1 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
  6 18  2  0
  7 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
  8 21  1  0
 10 22  1  0
 21 22  2  0
 11 23  1  0
 15 24  2  0
  9 25  2  0
 16 26  2  0
 17 26  1  0
 24 26  1  0
 21 27  1  0
 23 27  2  0
 25 27  1  0
 18 28  1  0
 23 28  1  0
 22 29  1  0
 24 30  1  0
 29 30  2  0
 19 40  1  0
 31 40  1  0
 32 40  2  0
 33 40  2  0
 20 41  1  0
 34 41  1  0
 35 41  2  0
 36 41  2  0
 25 42  1  0
 37 42  1  0
 38 42  2  0
 39 42  2  0
M  CHG  6  31  -1  34  -1  37  -1  43   1  44   1  45   1
M  END
> <Source_Id>
D02936

> <Synonyms>
Anazolene sodium (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anazolene sodium (USAN/INN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].Cc1cc(cc2cc(cc(N=Nc3ccc(Nc4ccccc4)c5c(cccc35)S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
32638

> <Molecular_Formula>
C27H18N3Na3O9S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.98983

$$$$

  SciTegic01210910592D

 74 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  2  0
  8 18  1  0
  9 19  1  0
  1 26  1  0
  2 26  1  0
  3 27  1  0
  4 27  1  0
 10 28  2  0
 11 28  1  0
 21 28  1  0
 14 29  2  0
 15 29  1  0
 20 29  1  0
 22 30  1  0
 24 30  2  0
 16 31  2  0
 17 31  1  0
 23 32  1  0
 12 33  1  0
 20 34  1  0
 22 35  1  0
 21 36  1  0
 13 37  1  0
 23 38  1  0
 26 39  1  0
 27 40  1  0
 32 41  1  0
 33 42  1  0
 34 43  1  0
 37 44  1  0
 39 45  1  0
 40 46  1  0
 35 47  1  0
 36 48  1  0
 32 50  1  0
 38 51  2  0
 49 52  2  0
 49 53  1  0
 24 54  1  0
 25 54  2  0
 18 55  1  0
 49 55  1  0
 25 56  1  0
 30 56  1  0
 33 57  1  0
 41 57  2  0
 34 58  1  0
 45 58  2  0
 35 59  1  0
 46 59  2  0
 36 60  1  0
 44 60  2  0
 39 61  1  0
 42 61  2  0
 40 62  1  0
 43 62  2  0
 19 63  1  0
 37 63  1  0
 47 63  1  0
 31 64  1  0
 38 65  1  0
 41 66  1  0
 42 67  1  0
 43 68  1  0
 44 69  1  0
 45 70  1  0
 46 71  1  0
 47 72  2  0
 48 73  2  0
 48 74  1  0
M  END
> <Source_Id>
D02939

> <Synonyms>
Angiotensin amide (USAN)
 Angiotensinamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Angiotensin amide (USAN)

> <Canonical_Smiles>
CC(C)C(N=C(O)C(CCCNC(=N)N)N=C(O)C(N)CC(=N)O)C(=NC(Cc1ccc(O)cc1)C(=NC(C(C)C)C(=NC(Cc2cnc[nH]2)C(=O)N3CCCC3C(=NC(Cc4ccccc4)C(=O)O)O)O)O)O

> <MMDid>
32639

> <Molecular_Formula>
C49H70N14O11

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
14

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.534851

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 21 22  1  0
 20 23  2  0
  4 24  1  0
  5 24  1  0
 16 24  1  0
 21 25  2  0
  3 26  1  0
 19 26  1  0
 21 27  1  0
 23 27  1  0
M  END
> <Source_Id>
D02940

> <Synonyms>
Anidoxime (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anidoxime (USAN/INN)

> <Canonical_Smiles>
CCN(CC)CC\C(=N\OC(=O)Nc1ccc(OC)cc1)\c2ccccc2

> <MMDid>
32640

> <Molecular_Formula>
C21H27N3O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.205242

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
  8 18  2  0
  9 18  1  0
 12 18  1  0
  6 19  2  0
  7 19  1  0
 10 20  2  0
 11 20  1  0
 13 22  1  0
 14 22  1  0
 19 22  1  0
 21 22  1  0
 20 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 21 25  2  0
  2 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D02941
DB00913

> <Synonyms>
Anileridine (USP/INN)
Anileridine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Anileridine (USP/INN)

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c3ccccc3

> <MMDid>
32641

> <Molecular_Formula>
C22H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.215078

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
  8 18  2  0
  9 18  1  0
 12 18  1  0
  6 19  2  0
  7 19  1  0
 10 20  2  0
 11 20  1  0
 13 22  1  0
 14 22  1  0
 19 22  1  0
 21 22  1  0
 20 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 21 25  2  0
  2 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D02942

> <Synonyms>
Anileridine hydrochloride (USP)
 Leritine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anileridine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c3ccccc3

> <MMDid>
32642

> <Molecular_Formula>
C22H30Cl2N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.16843342

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 11  1  0
 10 12  1  0
  1 15  1  0
 13 15  1  0
  3 16  2  0
  4 16  1  0
  9 16  1  0
  5 17  2  0
 13 17  1  0
 10 18  1  0
 14 18  2  0
 17 18  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
 14 20  1  0
 19 21  1  0
 11 22  1  0
 12 22  1  0
 15 22  1  0
  2 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D02943

> <Synonyms>
Anilopam hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anilopam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1ccc2CC(C)N(CCc3ccc(N)cc3)CCc2c1

> <MMDid>
32643

> <Molecular_Formula>
C20H28Cl2N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.15786842

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 12  1  0
  6 13  2  0
 12 13  1  0
  7 14  2  0
 10 15  1  0
 14 15  1  0
 12 16  1  0
  9 17  1  0
 13 17  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
  1 21  1  0
 11 21  1  0
M  END
> <Source_Id>
D02944

> <Synonyms>
Anirolac (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anirolac (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)c2ccc3C(CCn23)C(=O)O

> <MMDid>
32644

> <Molecular_Formula>
C16H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.100109

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  1 12  1  0
  4 13  2  0
  5 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 17 18  2  0
 12 19  2  0
 17 19  1  0
 12 20  1  0
 18 21  1  0
 20 21  2  0
  2 22  1  0
 15 22  1  0
  3 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D02948

> <Synonyms>
Anitrazafen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anitrazafen (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)c2nnc(C)nc2c3ccc(OC)cc3

> <MMDid>
32645

> <Molecular_Formula>
C18H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.132077

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
 14 17  1  0
 11 18  1  0
 17 18  2  0
 12 19  1  0
 17 19  1  0
 13 20  1  0
 14 20  1  0
 16 20  1  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
 24 25  2  0
M  END
> <Source_Id>
D02950

> <Synonyms>
Antazoline phosphate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Antazoline phosphate (USP)

> <Canonical_Smiles>
OP(=O)(O)O.C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3

> <MMDid>
32646

> <Molecular_Formula>
C17H22N3O4P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.134794

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5 10  1  0
  6 11  1  0
  8 11  1  0
  9 12  1  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 12 16  1  0
  9 17  1  0
 15 18  1  0
 17 18  1  0
 16 19  1  0
 13 20  1  0
  7 22  2  0
  8 23  1  0
  9 24  1  0
  7 25  1  0
 21 25  2  0
  2 26  1  0
 19 26  1  0
 21 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 21 37  1  0
  6 38  1  0
 20 38  1  0
 17 39  1  0
 19 39  1  0
 18 40  1  0
 20 40  1  0
M  END
> <Source_Id>
D02951

> <Synonyms>
Anthelmycin (USAN)
 Antelmycin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anthelmycin (USAN)

> <Canonical_Smiles>
NC1C(O)C(CO)OC(OC(C(O)C(O)C(O)C(O)CO)C2OC(C(O)C(O)C2N)N3C=CC(=N)N=C3O)C1O

> <MMDid>
32647

> <Molecular_Formula>
C21H37N5O14

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.233705

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  6  9  1  0
  7  9  2  0
  4 10  1  0
  6 11  1  0
  5 12  1  0
 10 13  2  0
  8 14  2  0
 13 14  1  0
 11 15  1  0
 10 16  1  0
 12 17  2  0
 13 18  1  0
 15 18  1  0
  7 19  1  0
 11 19  1  0
 16 19  1  0
 12 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
M  END
> <Source_Id>
D02952

> <Synonyms>
Anthramycin (USAN)
 Antramycin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anthramycin (USAN)

> <Canonical_Smiles>
Cc1ccc2C(=O)N3C=C(CC3C(O)Nc2c1O)\C=C\C(=N)O

> <MMDid>
32648

> <Molecular_Formula>
C16H17N3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.121907

$$$$

  SciTegic01210910592D

 27 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Sb  0  1
    0.0000    0.0000    0.0000 Sb  0  1
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  CHG  8   5  -1   6  -1   8  -1  10  -1  15  -1  16  -1  18  -1  20  -1
M  CHG  4  21   1  22   1  26   3  27   3
M  END
> <Source_Id>
D02959

> <Synonyms>
Antimony potassium tartrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Antimony potassium tartrate (USP)

> <Canonical_Smiles>
O.O.O.[K+].[K+].[Sb+3].[Sb+3].[O-]C(C([O-])C(=O)[O-])C(=O)[O-].[O-]C(C([O-])C(=O)[O-])C(=O)[O-]

> <MMDid>
32649

> <Molecular_Formula>
C8H10K2O15Sb2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.7370248

$$$$

  SciTegic01210910592D

 10  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Sb  0  0
    0.0000    0.0000    0.0000 Sb  0  0
    0.0000    0.0000    0.0000 Sb  0  0
    0.0000    0.0000    0.0000 Sb  0  0
M  END
> <Source_Id>
D02960

> <Synonyms>
Antimony trisulfide colloid (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Antimony trisulfide colloid (USAN)

> <Canonical_Smiles>
S.S.S.S.S.S.[Sb].[Sb].[Sb].[Sb]

> <MMDid>
32650

> <Molecular_Formula>
H12S6Sb4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
4

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.541598

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  9 10  1  0
  6 11  1  0
  9 11  1  0
 10 13  1  1
 12 14  2  0
 12 15  1  0
 12 17  1  0
 13 17  2  0
 13 18  1  0
 14 18  1  0
  7 19  1  0
 14 19  1  0
 16 19  1  0
  8 20  1  0
 15 20  1  0
 16 20  1  0
 11 21  2  0
 15 22  2  0
 16 23  2  0
M  END
> <Source_Id>
D02964

> <Synonyms>
Apaxifylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apaxifylline (USAN/INN)

> <Canonical_Smiles>
CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3CCC(=O)C3

> <MMDid>
32651

> <Molecular_Formula>
C16H22N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.169191

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  8  9  1  0
  3 10  1  0
  9 10  2  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
 12 14  1  0
 13 14  2  0
 11 15  1  0
 13 15  1  0
  1 16  1  0
 10 16  1  0
 14 16  1  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
  6 18  1  0
  8 19  1  0
 12 20  2  0
 15 21  2  0
M  END
> <Source_Id>
D02965

> <Synonyms>
Apaziquone (USAN/INN)
 Eoquin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apaziquone (USAN/INN)

> <Canonical_Smiles>
Cn1c(\C=C\CO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3

> <MMDid>
32652

> <Molecular_Formula>
C15H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.111008

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  2 10  1  0
  7 10  1  0
  9 10  2  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 11 14  1  0
 11 15  1  0
 12 17  1  0
 16 17  2  0
  3 18  1  0
  4 18  1  0
 16 18  1  0
 13 19  1  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 19 20  1  0
 14 21  2  0
 15 22  2  0
M  END
> <Source_Id>
D02966

> <Synonyms>
Apazone (USAN)
 Azapropazone (INN)
 Prolixan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apazone (USAN)

> <Canonical_Smiles>
CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C

> <MMDid>
32653

> <Molecular_Formula>
C16H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.158626

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
 12  1  1  1
  2 13  2  0
  3 13  1  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
  8 15  1  0
 10 15  2  0
  9 16  2  0
 10 16  1  0
  4 17  2  0
  5 17  1  0
 11 18  1  0
 19 13  1  1
 19 20  1  0
 15 22  1  0
 16 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 23 30  1  0
 18 31  2  0
 21 31  1  0
 18 32  1  0
 21 33  2  0
 32 33  1  0
  6 34  1  0
 11 34  1  0
 19 34  1  0
 21 35  1  0
  7 36  1  0
 20 36  1  0
 12 37  1  0
 20 37  1  1
M  END
> <Source_Id>
D02968

> <Synonyms>
Aprepitant (JAN/USAN/INN)
 Emend (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aprepitant (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H](O[C@@H]1OCCN(Cc2nc(O)n[nH]2)[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

> <MMDid>
32654

> <Molecular_Formula>
C23H21F7N4O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.1501884

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
  6 13  1  0
  7 14  2  0
 10 15  1  0
 10 16  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 19 20  1  0
 13 21  2  0
 14 21  1  0
 17 22  1  0
 18 22  1  0
  3 23  1  0
  4 23  1  0
 15 23  1  0
 16 24  1  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D02969
DB01429

> <Synonyms>
Aprindine (USAN/INN)
Aprindine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Aprindine (USAN/INN)

> <Canonical_Smiles>
CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3

> <MMDid>
32655

> <Molecular_Formula>
C22H30N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.240898

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  9 10  1  0
  5 13  2  0
 11 13  1  0
  6 14  2  0
 13 14  1  0
  7 15  2  0
 12 16  1  0
 15 16  1  0
  1 17  1  0
  9 17  1  0
 12 17  1  0
  8 18  1  0
 11 18  1  0
 15 18  1  0
 10 19  1  0
 14 19  1  0
 16 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D02972

> <Synonyms>
Aptazapine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aptazapine maleate (USAN)

> <Canonical_Smiles>
CN1CCN2C(C1)c3cccn3Cc4ccccc24.OC(=O)\C=C/C(=O)O

> <MMDid>
32656

> <Molecular_Formula>
C20H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.168857

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  2  0
  3 15  1  0
  7 15  1  0
 13 15  2  0
  8 16  2  0
 11 16  1  0
  9 17  2  0
 14 17  1  0
 16 17  1  0
 12 18  1  0
 14 18  2  0
 10 19  2  0
 13 19  1  0
 20 21  2  0
 18 22  1  0
 20 22  1  0
  2 23  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D02973

> <Synonyms>
Aptiganel hydrochloride (USAN)
 Cerestat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aptiganel hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCc1cccc(c1)N(C)C(=N)Nc2ccc3ccccc3c2

> <MMDid>
32657

> <Molecular_Formula>
C20H22ClN3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.15022471

$$$$

  SciTegic01210910592D

 31 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  1 10  1  0
  6 11  1  0
  8 11  2  0
  7 12  1  0
  9 12  2  0
  2 13  1  0
  3 14  1  0
 11 15  1  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
  6 19  1  0
 18 19  1  0
  7 20  1  0
 17 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 16 22  1  0
 18 22  1  0
 20 22  1  0
 10 23  2  0
 13 24  1  0
 17 25  2  0
 18 26  2  0
  4 27  1  0
  8 27  1  0
  5 28  1  0
  9 28  1  0
 10 29  1  0
 14 29  1  0
 19 30  1  0
 20 31  1  0
 30 31  1  0
M  END
> <Source_Id>
D02974

> <Synonyms>
Aranotin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aranotin (USAN/INN)

> <Canonical_Smiles>
CC(=O)OC1C=COC=C2CC34SSC5(CC6=COC=CC(O)C6N5C3=O)C(=O)N4C12

> <MMDid>
32658

> <Molecular_Formula>
C20H18N2O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.055545

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 12 14  2  0
 16 10  1  1
 17 12  1  1
 16 17  1  0
 15 18  1  0
 16 18  1  0
 15 19  1  0
 17 19  1  0
 11 20  1  0
 21  2  1  1
 13 21  1  0
 14 21  1  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
 21 26  1  0
M  END
> <Source_Id>
D02975

> <Synonyms>
Arbaprostil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arbaprostil (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@@](C)(O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
32659

> <Molecular_Formula>
C21H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.240625

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  2 10  1  0
  3 13  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
 11 14  2  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 14 18  1  0
 10 19  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  1
M  END
> <Source_Id>
D02976

> <Synonyms>
Arbutamine hydrochloride (USAN)
 Genesa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arbutamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O[C@H](CNCCCCc1ccc(O)cc1)c2ccc(O)c(O)c2

> <MMDid>
32660

> <Molecular_Formula>
C18H24ClNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.13938671

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 12  2  0
  5 12  1  0
  6 13  1  0
  8 13  2  0
  8 14  1  0
  7 15  1  0
 14 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 14 19  1  0
 13 20  1  0
 15 21  1  0
 16 21  2  0
  9 22  1  0
 10 22  1  0
 11 22  1  0
 16 23  1  0
 17 24  2  0
 17 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  2  0
M  END
> <Source_Id>
D02978

> <Synonyms>
Arclofenin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arclofenin (USAN/INN)

> <Canonical_Smiles>
OC(=O)CN(CC(=O)O)CC(=Nc1ccc(Cl)cc1C(=O)c2ccccc2)O

> <MMDid>
32661

> <Molecular_Formula>
C19H17ClN2O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.07751571

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
 13  1  1  1
  9 13  1  0
  3 14  2  0
  4 14  1  0
  9 14  1  0
  5 15  1  0
 10 15  2  0
  6 16  2  0
  7 16  1  0
 10 17  1  0
  8 18  1  0
 17 18  2  0
 11 19  1  0
 15 19  1  0
 11 20  1  0
 13 20  1  0
 12 21  2  0
 17 21  1  0
 12 22  1  0
 18 23  1  0
 19 24  1  1
  2 25  1  0
 16 25  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 26 30  1  1
 27 31  1  1
 28 32  2  0
 28 33  1  0
 29 34  2  0
 29 35  1  0
M  END
> <Source_Id>
D02981

> <Synonyms>
Arformoterol tartrate (USAN)
 Brovana (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arformoterol tartrate (USAN)

> <Canonical_Smiles>
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(c2)N=CO)cc1.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32662

> <Molecular_Formula>
C23H30N2O10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.190048

$$$$

  SciTegic01210910592D

 75 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
  6 24  2  0
  7 24  1  0
 18 24  1  0
 10 25  2  0
 11 25  1  0
 19 25  1  0
 12 26  2  0
 13 26  1  0
 22 27  1  0
  8 28  1  0
 14 29  1  0
 19 30  1  0
 18 31  1  0
 20 32  1  0
 23 33  1  0
  9 34  1  0
 15 35  1  0
 20 36  1  0
 21 37  1  0
 27 38  1  0
 28 39  1  0
 29 40  1  0
 31 41  1  0
 30 42  1  0
 32 43  1  0
 34 44  1  0
 33 45  1  0
 27 47  1  0
 35 48  2  0
 36 49  2  0
 37 50  2  0
 46 51  2  0
 46 52  1  0
 16 53  1  0
 46 53  1  0
 21 54  1  0
 39 54  2  0
 29 55  1  0
 41 55  2  0
 28 56  1  0
 44 56  2  0
 30 57  1  0
 38 57  2  0
 31 58  1  0
 42 58  2  0
 32 59  1  0
 40 59  2  0
 33 60  1  0
 43 60  2  0
 17 61  1  0
 34 61  1  0
 45 61  1  0
 26 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 45 73  2  0
 22 74  1  0
 23 75  1  0
 74 75  1  0
M  END
> <Source_Id>
D02983

> <Synonyms>
Argipressin tannate (USAN)
 Pitressin tannate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Argipressin tannate (USAN)

> <Canonical_Smiles>
NC1CSSCC(N=C(O)C(CC(=N)O)N=C(O)C(CCC(=N)O)N=C(O)C(Cc2ccccc2)N=C(O)C(Cc3ccc(O)cc3)N=C1O)C(=O)N4CCCC4C(=NC(CCCNC(=N)N)C(=NCC(=N)O)O)O

> <MMDid>
32663

> <Molecular_Formula>
C46H65N15O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
15

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.437857

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 12  2  0
  9 13  1  0
 11 15  1  0
 14 15  2  0
 10 16  1  0
 14 17  1  0
  4 18  1  0
 16 18  1  0
  5 19  1  0
 16 19  1  0
 12 20  1  0
 17 20  2  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
  3 24  1  0
 15 24  1  0
 13 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D02984

> <Synonyms>
Arildone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arildone (USAN)

> <Canonical_Smiles>
CCC(=O)C(CCCCCCOc1ccc(OC)cc1Cl)C(=O)CC

> <MMDid>
32664

> <Molecular_Formula>
C20H29ClO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.17543771

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  2  7  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
 11 12  2  0
 11 13  1  0
  9 15  1  0
  8 16  2  0
 11 16  1  0
  8 17  1  0
 12 17  1  0
  7 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 12 19  1  0
 14 19  1  0
 13 20  2  0
 14 21  2  0
M  END
> <Source_Id>
D02985

> <Synonyms>
Arofylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arofylline (USAN/INN)

> <Canonical_Smiles>
CCCN1C(=O)N(c2ccc(Cl)cc2)c3[nH]cnc3C1=O

> <MMDid>
32665

> <Molecular_Formula>
C14H13ClN4O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.07270371

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  7  1  0
  2  8  1  0
  7  8  2  0
  3  9  2  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  5 16  2  0
 11 16  1  0
  5 17  1  0
 12 17  2  0
  6 18  2  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D02987

> <Synonyms>
Arprinocid (USAN/INN)
 Arpocox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arprinocid (USAN/INN)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2Cc3c(F)cccc3Cl

> <MMDid>
32666

> <Molecular_Formula>
C12H9ClFN5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.05305091

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
M  END
> <Source_Id>
D02988
DB03006

> <Synonyms>
Arsanilic acid (USP/INN)
4-Aminophenylarsonic Acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Arsanilic acid (USP/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)[As](=O)(O)O

> <MMDid>
32667

> <Molecular_Formula>
C6H8AsNO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.9720154

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
 10  1  1  1
  3 11  1  0
  5 11  1  0
  4 12  1  0
  7 12  2  0
 13  8  1  1
  9 13  1  0
  7 14  1  0
 11 14  2  0
  8 15  1  0
 10 15  1  0
 16  9  1  1
 10 16  1  0
 17  2  1  1
  6 17  1  0
 13 17  1  0
 12 18  1  0
 14 19  1  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  0
 15 26  2  0
 16 27  1  0
 17 28  1  0
 27 28  1  0
M  END
> <Source_Id>
D02989

> <Synonyms>
Arteflene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arteflene (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1[C@H]2C[C@@H](CC1=O)[C@@](C)(OO2)\C=C/c3ccc(cc3C(F)(F)F)C(F)(F)F

> <MMDid>
32668

> <Molecular_Formula>
C19H18F6O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.1160142

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  5  6  1  0
  2  8  1  0
  7  8  2  0
  3  9  1  0
  8 10  1  0
 10 11  2  0
  9 12  1  0
 11 13  1  0
  6 14  1  0
  9 14  1  0
 10 15  1  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
  4 18  1  0
 13 18  1  0
  7 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D02991

> <Synonyms>
Articaine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Articaine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCNC(C)C(=Nc1c(C)csc1C(=O)OC)O

> <MMDid>
32669

> <Molecular_Formula>
C13H21ClN2O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.09614171

$$$$

  SciTegic01210910592D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
  9 19  1  0
 17 19  1  0
 18 20  1  0
 14 21  1  0
 15 21  1  0
 16 21  1  0
 19 22  1  1
  3 25  1  0
 20 25  1  0
 23 25  2  0
 24 25  2  0
 26 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
 33 34  1  0
 35 37  1  0
 36 38  2  0
 31 39  1  0
 32 40  1  0
 33 41  1  0
 35 42  2  0
 36 42  1  0
 37 43  2  0
 38 43  1  0
 34 44  1  0
 42 44  1  0
 43 45  1  0
 39 46  1  0
 40 46  1  0
 41 46  1  0
 44 47  1  1
 28 50  1  0
 45 50  1  0
 48 50  2  0
 49 50  2  0
 51 52  2  0
 51 53  1  0
 52 54  1  0
 53 55  2  0
 53 56  1  0
 54 57  2  0
 54 58  1  0
M  END
> <Source_Id>
D02992

> <Synonyms>
Artilide fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artilide fumarate (USAN)

> <Canonical_Smiles>
CCCCN(CCCC)CCC[C@H](O)c1ccc(NS(=O)(=O)C)cc1.CCCCN(CCCC)CCC[C@H](O)c2ccc(NS(=O)(=O)C)cc2.OC(=O)\C=C\C(=O)O

> <MMDid>
32670

> <Molecular_Formula>
C42H72N4O10S2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.468988

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  5  8  1  0
  6  9  2  0
 10 12  1  0
 11 13  2  0
  7 14  2  0
  3 15  1  0
  4 16  1  0
 17 18  1  0
  5 20  2  0
  6 20  1  0
  7 21  1  0
 19 21  2  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  1  0
 19 26  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 27 28  2  0
 15 29  1  0
 16 29  1  0
 17 29  1  0
 21 30  1  0
  1 31  1  0
 22 31  1  0
 18 32  1  0
 23 32  1  0
 24 33  1  0
 27 33  1  0
 26 34  1  0
 28 34  1  0
M  END
> <Source_Id>
D02993

> <Synonyms>
Arzoxifene hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arzoxifene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)cc4

> <MMDid>
32671

> <Molecular_Formula>
C28H30ClNO4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.15840771

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 11  1  0
  8 11  2  0
  4 12  2  0
  8 13  1  0
  9 14  1  0
 12 14  1  0
 10 15  1  0
 13 15  1  0
 14 15  1  0
  5 16  2  0
 12 16  1  0
  7 17  1  0
 13 17  2  0
 11 18  1  0
  1 19  1  0
  9 19  1  0
 10 19  1  0
 16 20  1  0
 17 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D02995
DB06216

> <Synonyms>
Asenapine maleate (USAN)
asenapine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Asenapine maleate (USAN)

> <Canonical_Smiles>
CN1CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24.OC(=O)\C=C/C(=O)O

> <MMDid>
32672

> <Molecular_Formula>
C21H20ClNO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.10300171

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  4 18  2  0
  5 18  1  0
 16 18  1  0
  6 19  2  0
  7 19  1  0
  8 20  1  0
 14 20  2  0
  9 21  1  0
 14 21  1  0
 11 22  1  0
 20 22  1  0
 23 10  1  1
 15 24  1  0
 24 19  1  1
 25 12  1  1
 23 25  1  0
 22 26  2  0
 23 26  1  0
 24 26  1  0
 27  1  1  1
 15 27  1  0
 25 27  1  0
 13 28  1  0
 28 17  1  1
 27 28  1  0
 16 29  2  0
 21 30  2  0
 29 31  1  0
  2 32  1  0
 17 32  1  0
  3 33  1  0
 28 33  1  0
M  END
> <Source_Id>
D02996

> <Synonyms>
Asoprisnil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Asoprisnil (USAN/INN)

> <Canonical_Smiles>
COC[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](C[C@]12C)c5ccc(\C=N\O)cc5)OC

> <MMDid>
32673

> <Molecular_Formula>
C28H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.256609

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
  6 12  1  0
  2 20  1  0
  3 20  1  0
 13 20  1  0
 21  4  1  1
  5 21  1  0
  8 22  2  0
  9 22  1  0
 14 22  1  0
 10 23  2  0
 11 23  1  0
 18 24  1  0
 25 13  1  1
 26 14  1  1
 27 15  1  1
 28 16  1  1
 19 29  1  0
  7 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 21 34  1  0
 24 35  1  0
 25 36  1  0
 28 37  1  0
 27 38  1  0
 26 39  1  0
 30 40  1  1
 34 41  1  0
 29 42  1  1
 24 43  1  1
 31 44  2  0
 32 45  2  0
 33 46  2  0
 17 47  1  0
 36 47  2  0
 26 48  1  0
 35 48  2  0
 27 49  1  0
 37 49  2  0
 25 50  1  0
 40 50  2  0
 28 51  1  0
 41 51  2  0
 29 52  1  0
 38 52  2  0
 34 53  1  1
 39 53  2  0
 12 54  1  0
 30 54  1  0
 42 54  1  0
 23 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
 42 66  2  0
 18 67  1  0
 19 68  1  0
 67 68  1  0
M  END
> <Source_Id>
D02998

> <Synonyms>
Aspartocin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspartocin (USAN)

> <Canonical_Smiles>
CC[C@@H](C)[C@H]1N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@H](N)CSSC[C@@H](N=C(O)[C@@H](CC(=N)O)N=C(O)[C@@H](CC(=N)O)N=C1O)C(=O)N3CCC[C@@H]3C(=N[C@H](CC(C)C)C(=NCC(=N)O)O)O

> <MMDid>
32674

> <Molecular_Formula>
C42H64N12O12S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.42081

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  6 11  2  0
  8 12  2  0
  5 13  1  0
  9 13  1  0
  6 14  1  0
  7 14  1  0
  8 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D02999

> <Synonyms>
Asperlin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Asperlin (USAN)

> <Canonical_Smiles>
CC1OC1C2OC(=O)C=CC2OC(=O)C

> <MMDid>
32675

> <Molecular_Formula>
C10H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.068475

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
  6 16  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 17  2  0
 13 18  1  0
 14 18  2  0
  7 19  1  0
 15 19  2  0
  5 20  1  0
 20 21  2  0
 18 22  1  0
  3 23  1  0
 20 23  1  0
  8 24  2  0
 21 24  1  0
  9 25  1  0
 10 25  1  0
 21 25  1  0
 11 26  1  0
 12 26  1  0
 22 26  1  0
 22 27  2  0
  2 28  1  0
 19 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D03001

> <Synonyms>
Atevirdine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atevirdine mesylate (USAN)

> <Canonical_Smiles>
CCNc1cccnc1N2CCN(CC2)C(=O)C3=Cc4cc(OC)ccc4C3.CS(=O)(=O)O

> <MMDid>
32676

> <Molecular_Formula>
C23H30N4O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.193692

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  8 12  1  0
 11 12  1  0
  9 13  2  0
  2 14  1  0
  7 14  1  0
  8 14  1  0
 13 14  1  0
  9 15  1  0
 10 15  2  0
 10 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D03002

> <Synonyms>
Atipamezole (USAN/INN)
 Antisedan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atipamezole (USAN/INN)

> <Canonical_Smiles>
CCC1(Cc2ccccc2C1)c3cnc[nH]3

> <MMDid>
32677

> <Molecular_Formula>
C14H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.131348

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  1  0
  9 17  1  0
  9 18  1  0
 16 19  1  0
 10 21  1  0
 11 21  1  0
 12 21  1  0
 13 21  1  0
 14 22  1  0
 15 22  1  0
 16 22  1  0
 20 22  1  0
  7 23  1  0
  8 23  1  0
 17 23  1  0
 18 24  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D03003

> <Synonyms>
Atiprimod dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atiprimod dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1

> <MMDid>
32678

> <Molecular_Formula>
C22H46Cl2N2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.30380342

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  1  0
  9 17  1  0
  9 18  1  0
 16 19  1  0
 10 21  1  0
 11 21  1  0
 12 21  1  0
 13 21  1  0
 14 22  1  0
 15 22  1  0
 16 22  1  0
 20 22  1  0
  7 23  1  0
  8 23  1  0
 17 23  1  0
 18 24  1  0
 19 24  1  0
 20 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 35 38  1  0
 36 39  2  0
 36 40  1  0
M  END
> <Source_Id>
D03004

> <Synonyms>
Atiprimod dimaleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atiprimod dimaleate (USAN)

> <Canonical_Smiles>
CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
32679

> <Molecular_Formula>
C30H52N2O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.372368

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
  2 14  1  0
  3 14  1  0
  4 15  1  0
  8 16  2  0
 15 16  1  0
  9 17  2  0
 16 17  1  0
 10 18  1  0
 15 19  2  0
 18 20  1  0
 19 20  1  0
  5 21  1  0
 12 21  1  0
 20 21  1  0
 13 22  1  0
 14 22  1  0
 18 22  1  0
 11 23  1  0
 17 23  1  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D03005

> <Synonyms>
Atiprosin maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atiprosin maleate (USAN)

> <Canonical_Smiles>
CCN1CCN(C(C)C)C2CCn3c(C12)c(C)c4ccccc34.OC(=O)\C=C/C(=O)O

> <MMDid>
32680

> <Molecular_Formula>
C24H33N3O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.247107

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  3 13  1  0
 12 13  2  0
 10 14  2  0
 12 14  1  0
  8 15  2  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 20  1  0
  4 21  1  0
  5 21  1  0
 14 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D03007

> <Synonyms>
Atolide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atolide (USAN/INN)

> <Canonical_Smiles>
CCN(CC)c1ccc(NC(=O)c2ccccc2N)c(C)c1

> <MMDid>
32681

> <Molecular_Formula>
C18H23N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.184112

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  2  0
  7 16  1  0
  8 17  1  0
 15 18  1  0
 23  3  1  1
  5 23  1  0
 24  4  1  1
 11 25  2  0
 12 25  1  0
 19 25  1  0
 13 26  2  0
 14 26  1  0
 27  9  1  1
 28 19  1  1
 29 20  1  1
 22 30  1  0
 10 31  1  0
 20 32  1  0
 21 33  1  0
 15 34  1  0
 23 35  1  0
 24 36  1  0
 27 37  1  0
 29 38  1  0
 28 39  1  0
 31 40  1  1
 35 41  1  0
 36 42  1  0
 30 43  1  1
 16 44  1  0
 32 45  2  0
 33 46  2  0
 21 47  1  0
 37 47  2  0
 28 48  1  0
 34 48  2  0
 27 49  1  0
 40 49  2  0
 29 50  1  0
 42 50  2  0
 30 51  1  0
 38 51  2  0
 35 52  1  1
 39 52  2  0
 36 53  1  0
 41 53  2  0
 17 54  1  0
 31 54  1  0
 43 54  1  0
 24 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 37 59  1  0
 38 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  1  0
 43 65  2  0
  6 66  1  0
 26 66  1  0
 18 67  1  0
 22 68  1  0
 67 68  1  0
M  END
> <Source_Id>
D03008

> <Synonyms>
Atosiban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atosiban (USAN/INN)

> <Canonical_Smiles>
CCOc1ccc(C[C@@H]2N=C(O)CCSSC[C@@H](N=C(O)[C@@H](CC(=N)O)N=C(O)C(N=C(O)[C@H](N=C2O)[C@H](C)CC)[C@H](C)O)C(=O)N3CCC[C@@H]3C(=N[C@H](CCCN)C(=NCC(=N)O)O)O)cc1

> <MMDid>
32682

> <Molecular_Formula>
C43H67N11O12S2

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.441211

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
  6 14  1  0
  7 15  1  0
  8 20  2  0
  9 20  1  0
 10 21  1  0
 16 21  2  0
 11 22  2  0
 12 22  1  0
 17 23  1  0
 23 21  1  1
 13 24  1  0
 16 25  1  0
 24 25  2  0
 18 26  1  0
 23 27  1  0
 28 20  1  1
 27 28  1  0
 27 29  1  1
 14 30  1  0
 15 30  1  0
 26 30  1  0
 17 31  1  0
 18 31  1  0
 28 31  1  0
 26 32  2  0
 29 33  2  0
 29 34  1  0
  3 35  1  0
 22 35  1  0
 19 36  1  0
 24 36  1  0
 19 37  1  0
 25 37  1  0
M  END
> <Source_Id>
D03009

> <Synonyms>
Atrasentan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atrasentan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCN(CCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3

> <MMDid>
32683

> <Molecular_Formula>
C29H39ClN2O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.24966571

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  2  7  3  0
  8  9  1  0
 11  1  1  1
  2 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  8 14  2  0
  9 15  2  0
 10 15  1  0
 13 17  1  0
 16 18  2  0
 11 19  1  0
 16 19  1  0
 16 20  1  0
 19 21  1  0
 14 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D03010

> <Synonyms>
Atreleuton (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atreleuton (USAN/INN)

> <Canonical_Smiles>
C[C@@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(=N)O

> <MMDid>
32684

> <Molecular_Formula>
C16H15FN2O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.0838272

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 18 21  2  0
 15 22  1  1
 17 22  1  0
M  END
> <Source_Id>
D03011

> <Synonyms>
Atropine oxide hydrochloride (USAN)
 Genatropine hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atropine oxide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1(=O)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
32685

> <Molecular_Formula>
C17H24ClNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.13938671

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
 11 12  2  0
 11 13  1  0
  1 17  1  0
  2 17  1  0
  3 18  1  0
  4 18  1  0
  5 19  1  0
  6 19  1  0
  7 20  1  0
  8 20  1  0
  9 21  1  0
 10 21  1  0
 14 22  2  0
 15 22  1  0
 17 22  1  0
 12 23  1  0
 18 23  1  0
 13 24  2  0
 19 24  1  0
 14 25  1  0
 20 25  1  0
 15 26  2  0
 21 26  1  0
 16 27  1  0
 25 27  2  0
 26 27  1  0
 16 28  1  0
 23 29  2  0
 24 29  1  0
 28 30  2  0
 28 31  1  0
 29 34  1  0
 30 35  1  0
 32 35  2  0
 33 35  2  0
 34 35  1  0
M  END
> <Source_Id>
D03012

> <Synonyms>
Avasimibe (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Avasimibe (USAN/INN)

> <Canonical_Smiles>
CC(C)c1cc(C(C)C)c(CC(=NS(=O)(=O)Oc2c(cccc2C(C)C)C(C)C)O)c(c1)C(C)C

> <MMDid>
32686

> <Molecular_Formula>
C29H43NO4S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.29128

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  3  7  1  0
  8 10  1  0
  9 11  1  0
  5 17  1  0
 12 17  2  0
 15 17  1  0
  4 18  1  0
 13 18  2  0
 12 19  1  0
 18 19  1  0
  6 20  1  0
 19 20  2  0
 14 21  2  0
 21 22  1  0
  1 23  1  0
 14 24  1  0
 16 24  2  0
 13 25  1  0
 20 25  1  0
 16 26  1  0
 22 26  2  0
  7 27  1  0
  8 27  1  0
  9 27  1  0
 10 28  1  0
 11 28  1  0
 22 28  1  0
  2 31  1  0
 21 31  1  0
 15 32  1  0
 23 32  1  0
 29 32  2  0
 30 32  2  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 35 38  1  0
 36 39  2  0
 36 40  1  0
M  END
> <Source_Id>
D03014

> <Synonyms>
Avitriptan fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Avitriptan fumarate (USAN)

> <Canonical_Smiles>
CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(CC3)c4ncncc4OC)c2c1.OC(=O)\C=C\C(=O)O

> <MMDid>
32687

> <Molecular_Formula>
C26H34N6O7S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.22097

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 13 19  1  0
 15 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 16 20  1  0
 18 21  2  0
 19 22  2  0
  4 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D03015

> <Synonyms>
Avobenzone (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Avobenzone (USP/INN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C

> <MMDid>
32688

> <Molecular_Formula>
C20H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.156895

$$$$

  SciTegic01210910592D

124137  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  2  0
 12 20  2  0
 30  1  1  1
 31  2  1  1
 32  3  1  1
  7 33  2  0
  8 33  1  0
  5 34  2  0
  6 34  1  0
  9 35  2  0
 10 35  1  0
 11 36  1  0
 21 36  2  0
 12 37  1  0
 22 37  2  0
 23 38  2  0
 24 38  1  0
 13 39  2  0
 14 39  1  0
 25 40  2  0
 26 40  1  0
 17 41  2  0
 18 41  1  0
 15 42  2  0
 16 42  1  0
 21 43  1  0
 25 44  1  0
 22 45  1  0
 27 46  1  0
 28 47  1  0
 19 48  1  0
 43 48  2  0
 26 49  2  0
 20 50  1  0
 45 50  2  0
 23 51  1  0
 24 52  2  0
 53 29  1  1
 27 54  1  0
 28 55  1  0
 43 56  1  0
 44 56  2  0
 49 56  1  0
 33 57  1  0
 58 34  1  1
 36 59  1  0
 38 60  1  0
 44 61  1  0
 30 64  1  0
 46 64  1  0
 31 65  1  0
 47 65  1  0
 32 66  1  0
 35 67  1  0
 62 67  1  0
 53 68  1  0
 66 69  1  0
 68 70  1  0
 69 71  1  0
 37 72  1  0
 63 72  1  0
 51 73  2  0
 52 73  1  0
 70 74  1  0
 57 75  1  0
 58 76  1  0
 59 77  1  0
 60 78  1  0
 62 79  1  0
 63 80  1  0
 61 81  1  1
 71 82  1  0
 74 83  1  0
 45 84  1  0
 46 85  1  1
 47 86  1  1
  4 87  1  0
 57 87  1  1
 58 88  1  0
 79 88  2  0
 59 89  1  1
 78 89  2  0
 60 90  1  1
 76 90  2  0
 61 91  1  0
 80 91  2  0
 62 92  1  0
 75 92  2  0
 63 93  1  1
 77 93  2  0
 29 94  1  0
 39 95  1  0
 40 96  1  0
 48 97  1  0
 49 98  1  0
 64 99  1  1
 65100  1  1
 66101  1  1
 67102  1  1
 68103  1  1
 69104  1  1
 70105  1  1
 71106  1  1
 75107  1  0
 76108  1  0
 77109  1  0
 78110  1  0
 79111  1  0
 80112  1  0
 81113  2  0
 81114  1  0
 30115  1  0
 54115  1  0
 31116  1  0
 55116  1  0
 32117  1  0
 82117  1  0
 41118  1  0
 51118  1  0
 42119  1  0
 82119  1  1
 50120  1  0
 52120  1  0
 53121  1  0
 83121  1  0
 54122  1  1
 72122  1  1
 55123  1  1
 74123  1  1
 73124  1  0
 83124  1  1
M  END
> <Source_Id>
D03016

> <Synonyms>
Avoparcin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Avoparcin (USAN/INN)

> <Canonical_Smiles>
CN[C@H](C(=NC1[C@@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@H](O[C@@H]6C[C@H](N)[C@H](O)[C@@H](C)O6)[C@H]7N=C(O)[C@@H](N=C(O)[C@H]4N=C(O)[C@H](N=C1O)c8ccc(O)cc8)c9ccc(O)c(c9)c%10c(O)cc(O)cc%10[C@H](N=C7O)C(
=O)O)c3O[C@H]%11O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O[C@@H]%12C[C@H](N)[C@H](O)[C@@H](C)O%12)cc2)O)c%13ccc(O[C@H]%14O[C@H](C)[C@@H](O)[C@H](O)[C@@H]%14O)cc%13

> <MMDid>
32689

> <Molecular_Formula>
C83H92ClN9O31

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
83

> <N_Count>
9

> <O_Count>
31

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1745.55878371

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 40 42  1  0
 41 43  1  0
 36 44  1  0
 37 44  1  0
 38 44  1  0
 39 45  1  0
 40 45  1  0
 41 45  1  0
 42 46  1  0
 43 47  1  0
M  END
> <Source_Id>
D03017

> <Synonyms>
Avridine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Avridine (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO

> <MMDid>
32690

> <Molecular_Formula>
C43H90N2O2

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.700228

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  2 14  1  0
 11 14  1  0
  3 15  1  0
 12 15  2  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
 11 18  2  0
 12 18  1  0
  9 19  1  0
 13 19  2  0
 13 20  1  0
 10 21  1  0
 20 21  2  0
 16 22  1  0
 20 22  1  0
 14 23  2  0
 15 23  1  0
 24 25  1  0
 17 26  1  0
 18 27  1  0
 24 27  2  0
 21 28  1  0
 22 29  1  0
 24 30  1  0
 25 31  2  0
  4 32  1  0
 25 32  1  0
 19 33  1  0
 23 33  1  0
M  END
> <Source_Id>
D03018

> <Synonyms>
Axitirome (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Axitirome (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C(=Nc1cc(C)c(Oc2ccc(O)c(c2)C(O)c3ccc(F)cc3)c(C)c1)O

> <MMDid>
32691

> <Molecular_Formula>
C25H24FNO6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.1587672

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  1 11  1  0
  3 11  1  0
  9 11  1  0
  2 12  1  0
  4 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
 10 16  1  0
 14 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D03019

> <Synonyms>
Azabon (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azabon (USAN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)N2CC3CCC(CC3)C2

> <MMDid>
32692

> <Molecular_Formula>
C14H20N2O2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.124549

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  9  2  0
  2 10  2  0
  7 10  1  0
  7 11  1  0
  8 11  2  0
  2 12  1  0
  6 12  1  1
  8 12  1  0
  1 13  1  0
  4 14  1  1
  5 15  1  1
  8 16  1  0
  3 17  1  0
  6 17  1  0
M  END
> <Source_Id>
D03021

> <Synonyms>
Azacitidine (USAN/INN)
 Vidaza (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azacitidine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=NC(=N)N=C2O

> <MMDid>
32693

> <Molecular_Formula>
C8H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.080771

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  3 10  1  0
  9 11  1  0
 12 13  1  0
  7 16  1  0
 14 16  2  0
  4 17  1  0
 15 17  1  0
  5 18  2  0
 14 19  1  0
  6 20  2  0
 18 20  1  0
  8 21  1  0
 19 21  2  0
  9 22  1  0
 16 23  1  0
 11 24  1  0
 12 24  1  0
 15 24  1  0
 10 25  1  0
 13 25  1  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 22 26  1  0
 22 27  2  0
 20 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D03022

> <Synonyms>
Azaclorzine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azaclorzine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Clc1ccc2Sc3ccccc3N(C(=O)CCN4CCN5CCCC5C4)c2c1

> <MMDid>
32694

> <Molecular_Formula>
C22H26Cl3N3OS

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.08621613

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  5 11  1  0
 10 11  2  0
  6 12  1  0
 10 12  1  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  8 15  2  0
  7 16  2  0
  6 17  1  0
  8 17  1  0
 16 17  1  0
  3 18  1  0
 12 18  1  0
  4 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D03023

> <Synonyms>
Azaconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azaconazole (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(c(Cl)c1)C2(Cn3cncn3)OCCO2

> <MMDid>
32695

> <Molecular_Formula>
C12H11Cl2N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.02283242

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  7  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  6 15  1  0
  6 16  1  0
  7 18  2  0
 17 18  1  0
 11 19  1  0
 17 19  1  0
 20  8  1  1
 21  9  1  1
 20 21  1  0
 22 12  1  1
 20 22  1  0
 10 23  1  0
 24  1  1  1
 13 24  1  0
 18 24  1  0
 22 24  1  0
 25  2  1  1
 14 25  1  0
 21 25  1  0
 23 25  1  0
  3 26  1  0
  4 26  1  0
 15 26  1  0
  5 27  1  0
 16 27  1  0
 23 27  1  1
 19 28  1  1
M  END
> <Source_Id>
D03024

> <Synonyms>
Azacosterol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azacosterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CN(C)CCCN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
32696

> <Molecular_Formula>
C25H46Cl2N2O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.29871842

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  2  0
  1 17  2  0
  2 17  1  0
  9 17  1  0
  3 18  2  0
  4 18  1  0
  5 19  2  0
  6 19  1  0
 13 20  1  0
 20 14  1  1
  7 21  2  0
  8 21  1  0
 22 10  1  1
 15 22  1  0
 18 23  1  0
 19 24  1  0
 11 25  1  0
 16 25  2  0
 12 26  1  0
 15 26  1  0
 16 26  1  0
 13 27  1  0
 22 27  1  0
 20 28  1  0
 22 28  1  0
 14 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D03025

> <Synonyms>
Azalanstat dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azalanstat dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)cc1

> <MMDid>
32697

> <Molecular_Formula>
C22H26Cl3N3O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.08113113

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  5 14  1  0
  6 14  1  0
 15  7  1  1
 13 15  1  0
  3 16  2  0
  4 17  2  0
 16 17  1  0
  8 19  1  0
 18 19  2  0
  9 20  1  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 14 21  1  0
 18 21  1  0
 18 22  1  0
 13 23  1  0
 16 23  1  0
 15 24  1  0
 17 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
M  END
> <Source_Id>
D03026

> <Synonyms>
Azaloxan fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azaloxan fumarate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.OC1=NCCN1C2CCN(CC[C@@H]3COc4ccccc4O3)CC2

> <MMDid>
32698

> <Molecular_Formula>
C22H29N3O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.200552

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4 10  1  0
  8 11  1  0
  9 12  1  0
  8 13  1  0
  9 13  1  0
  5 14  2  0
  6 15  1  0
  7 16  2  0
 14 16  1  0
 13 17  2  0
 14 17  1  0
 15 17  1  0
 15 18  2  0
 10 19  2  0
 18 19  1  0
  1 20  1  0
 11 20  1  0
 12 20  1  0
 16 21  1  0
 18 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D03027

> <Synonyms>
Azanator maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azanator maleate (USAN)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3Oc4ncccc24)CC1.OC(=O)\C=C/C(=O)O

> <MMDid>
32699

> <Molecular_Formula>
C22H22N2O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.152873

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  7  1  0
  4  7  1  0
  3  8  1  0
  6  9  2  0
 10 11  2  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
  8 13  2  0
  7 14  2  0
 10 14  1  0
  1 15  1  0
  8 15  1  0
  9 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  2  0
M  END
> <Source_Id>
D03028

> <Synonyms>
Azanidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azanidazole (USAN/INN)

> <Canonical_Smiles>
Cn1c(\C=C\C2=NC(=N)NC=C2)ncc1N(=O)=O

> <MMDid>
32700

> <Molecular_Formula>
C10H10N6O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.086524

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9  5  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  4 15  2  0
 10 16  2  0
 14 16  1  0
 13 17  1  1
 14 17  1  0
 15 17  1  0
  6 18  2  0
  7 19  2  0
  8 20  2  0
 10 21  1  0
 14 22  2  0
  5 23  1  0
  6 23  1  0
  7 24  1  0
 11 24  1  1
  8 25  1  0
 12 25  1  1
  9 26  1  0
 13 26  1  0
M  END
> <Source_Id>
D03029

> <Synonyms>
Azaribine (USAN/INN)
 Triazure (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azaribine (USAN/INN)

> <Canonical_Smiles>
CC(=O)OC[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H]1OC(=O)C)N2N=CC(=NC2=O)O

> <MMDid>
32701

> <Molecular_Formula>
C14H17N3O9

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.096482

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  1  0
  5  7  2  0
  6  8  2  0
  1  9  2  0
  2 10  2  0
  3 11  2  0
  4 12  2  0
  5 13  1  0
  6 13  1  0
  7 14  1  0
  8 14  1  0
 13 15  2  0
 14 16  2  0
  9 17  1  0
 10 17  1  0
 15 17  1  0
 11 18  1  0
 12 18  1  0
 16 18  1  0
M  END
> <Source_Id>
D03030

> <Synonyms>
Azarole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azarole (USAN)

> <Canonical_Smiles>
C1=CC(=Nn2cccc2)C=CC1=Nn3cccc3

> <MMDid>
32702

> <Molecular_Formula>
C14H12N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.106196

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  1 11  1  0
  5 11  2  0
  6 11  1  0
  2 12  1  0
  7 13  2  0
  8 13  1  0
 12 13  1  0
  4 14  1  0
 10 14  2  0
 14 15  1  0
  9 16  2  0
 10 16  1  0
 15 17  2  0
 12 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D03031

> <Synonyms>
1-(4-Methylphenyl)ethyl nicotinate (JAN)
 1-(4-Methylphenyl)ethylnicotinate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
1-(4-Methylphenyl)ethyl nicotinate (JAN)

> <Canonical_Smiles>
CC(OC(=O)c1cccnc1)c2ccc(C)cc2

> <MMDid>
32703

> <Molecular_Formula>
C15H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.110279

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  1
  1  8  2  0
  7  8  2  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  2 12  1  0
  4 12  1  0
M  CHG  2   7  -1   8   1
M  END
> <Source_Id>
D03032

> <Synonyms>
Azaserine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azaserine (USAN/INN)

> <Canonical_Smiles>
N[C@H](COC(=O)C=[N+]=[N-])C(=O)O

> <MMDid>
32704

> <Molecular_Formula>
C5H7N3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.043657

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  6  2  0
  5  8  1  0
  7  9  2  0
  2 10  2  0
  5 10  1  0
  2 11  1  0
  6 11  1  0
  3 12  2  0
  6 12  1  0
  3 13  1  0
  8 13  2  0
  4 14  2  0
  7 14  1  0
  1 15  1  0
  4 15  1  0
  9 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  2  0
  8 19  1  0
  9 19  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
D03033

> <Synonyms>
Azathioprine sodium (USP)
 Imuran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azathioprine sodium (USP)

> <Canonical_Smiles>
[Na+].Cn1cnc(c1Sc2ncnc3[nH]cnc23)N(=O)=O

> <MMDid>
32705

> <Molecular_Formula>
C9H7N7NaO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
300.028513

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4 10  2  0
  8 10  1  0
  8 11  2  0
  9 11  1  0
  5 12  2  0
 10 12  1  0
  6 13  1  0
  9 13  1  0
  7 14  1  0
 11 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D03035

> <Synonyms>
Azepindole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azepindole (USAN/INN)

> <Canonical_Smiles>
C1CNCc2cc3ccccc3n2C1

> <MMDid>
32706

> <Molecular_Formula>
C12H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.115698

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
  6 12  1  0
  2 13  1  0
  8 13  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 14 15  2  0
  7 16  1  0
  8 16  1  0
M  END
> <Source_Id>
D03036

> <Synonyms>
Azetepa (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azetepa (USAN/INN)

> <Canonical_Smiles>
CCN(c1nncs1)P(=O)(N2CC2)N3CC3

> <MMDid>
32707

> <Molecular_Formula>
C8H14N5OPS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.065668

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  2 10  1  0
  3 11  1  0
 12 14  1  0
 13 15  1  0
  4 18  2  0
  5 18  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
 16 20  1  0
  9 21  2  0
 18 21  1  0
 17 22  1  0
 19 24  1  0
 16 25  2  0
  1 26  1  0
 12 26  1  0
 13 26  1  0
 10 27  1  0
 14 27  1  0
 15 27  1  0
 11 28  1  0
 22 28  1  0
 23 28  1  0
 17 29  1  0
 23 29  1  0
 25 29  1  0
 22 30  2  0
 23 31  2  0
 20 32  1  0
 21 32  1  0
M  END
> <Source_Id>
D03037

> <Synonyms>
Azimilide dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azimilide dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CN1CCN(CCCCN2C(=O)CN(\N=C\c3oc(cc3)c4ccc(Cl)cc4)C2=O)CC1

> <MMDid>
32708

> <Molecular_Formula>
C23H30Cl3N5O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.14142313

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
  6 13  1  0
 14 15  1  0
 16 17  1  0
  8 20  2  0
  9 20  1  0
 19 20  1  0
 10 21  2  0
 14 21  1  0
 11 22  1  0
 15 22  1  0
 12 23  2  0
 18 23  1  0
 16 24  1  0
 18 24  2  0
 13 25  2  0
 21 25  1  0
 22 26  2  0
 23 26  1  0
  1 27  1  0
 17 27  1  0
 19 27  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
M  END
> <Source_Id>
D03038

> <Synonyms>
Azipramine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azipramine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(CCc1cc2cccc3CCc4ccccc4n1c23)Cc5ccccc5

> <MMDid>
32709

> <Molecular_Formula>
C26H27ClN2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.18627571

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 10  2  0
  7 10  1  0
 10 11  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  1 20  1  0
  2 20  1  0
 13 20  1  0
  8 21  1  0
 18 21  2  0
 12 22  1  1
 14 22  2  0
 11 23  1  1
 19 23  2  0
  9 24  1  0
 18 24  1  0
 19 24  1  0
 13 25  1  0
 15 25  1  0
 16 25  1  0
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 16 32  1  1
 20 32  1  0
M  CHG  2  26  -1  33   1
M  END
> <Source_Id>
D03039

> <Synonyms>
Azlocillin sodium
 Azlin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azlocillin sodium

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@H](N=C(O)N3CCN=C3O)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32710

> <Molecular_Formula>
C20H22N5NaO6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.118851

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
  1 12  1  0
  9 12  1  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
M  END
> <Source_Id>
D03040

> <Synonyms>
Azolimine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azolimine (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CN(C1=N)c2ccccc2

> <MMDid>
32711

> <Molecular_Formula>
C10H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.090212

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  8 10  1  0
  7 11  1  0
  6 12  1  0
  9 14  1  0
  5 15  1  0
 12 15  2  0
  6 16  2  0
 11 17  2  0
 13 17  1  0
  7 18  1  0
 13 18  1  0
 16 18  1  0
 11 19  1  0
 13 20  2  0
 10 21  1  0
 12 21  1  0
M  CHG  2  19  -1  22   1
M  END
> <Source_Id>
D03041

> <Synonyms>
Azumolene sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azumolene sodium (USAN)

> <Canonical_Smiles>
O.O.[Na+].[O-]C1=NC(=O)N(C1)\N=C\c2oc(cn2)c3ccc(Br)cc3

> <MMDid>
32712

> <Molecular_Formula>
C13H12BrN4NaO5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.9888786

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  8  2  1  1
  9  3  1  1
  4 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  1  0
 11 14  1  0
  8 15  1  0
  7 16  1  0
  9 17  1  0
  7 18  1  1
  8 19  1  0
 12 19  2  0
  9 20  1  0
 15 20  2  0
 13 21  1  0
 13 22  1  0
 21 22  2  0
 14 23  1  0
 14 24  1  0
 23 24  2  0
 10 25  2  0
 11 26  2  0
 12 27  1  0
 15 28  1  0
 16 29  2  0
 16 30  1  0
 17 31  2  0
 17 32  1  0
M  END
> <Source_Id>
D03042

> <Synonyms>
Azotomycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azotomycin (USAN/INN)

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CCC(=O)C1N=N1)C(=N[C@H](CCC(=O)C2N=N2)C(=O)O)O)O)C(=O)O

> <MMDid>
32713

> <Molecular_Formula>
C17H23N7O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.160813

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 17 20  1  0
 22 21  1  1
 18 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 28  2  0
 23 29  1  0
 27 29  2  0
 19 30  1  0
 26 30  1  1
 27 30  1  0
 24 31  1  1
 25 32  1  1
 27 33  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 26 38  1  0
 34 39  1  0
 35 39  2  0
 36 39  1  0
 37 39  1  0
M  CHG  2  33  -1  40   1
M  END
> <Source_Id>
D03046

> <Synonyms>
Cytarabine ocfosphate hydrate (JAN)
 Fosteabine sodium monohydrate
 Starasid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cytarabine ocfosphate hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
32714

> <Molecular_Formula>
C27H51N3NaO9P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
615.326064

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 17 19  1  0
 16 21  2  0
 18 21  1  0
  2 22  1  0
 18 22  1  0
 20 22  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
  4 24  1  0
 10 24  1  0
 12 24  1  0
 11 25  1  0
 16 25  1  0
 17 25  1  0
 13 26  1  0
 19 27  2  0
 20 28  2  0
M  END
> <Source_Id>
D03051

> <Synonyms>
Bamifylline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamifylline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CCO)CCn1c(Cc2ccccc2)nc3N(C)C(=O)N(C)C(=O)c13

> <MMDid>
32715

> <Molecular_Formula>
C20H28ClN5O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.18806771

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  5  1  0
  4  6  2  0
  7  8  2  0
  4  9  1  0
  5  9  2  0
  2 10  1  0
  5 10  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
  7 15  1  0
M  END
> <Source_Id>
D03052

> <Synonyms>
Bamnidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamnidazole (USAN/INN)

> <Canonical_Smiles>
Cc1ncc(N(=O)=O)n1CCOC(=N)O

> <MMDid>
32716

> <Molecular_Formula>
C7H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.070206

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D03055

> <Synonyms>
Barium hydroxide lime (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barium hydroxide lime (USP)

> <Canonical_Smiles>
[OH-].[OH-].[Ba+2]

> <MMDid>
32717

> <Molecular_Formula>
BaH2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.910721

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  5  6  1  0
  4  7  2  0
  2  8  2  0
  4 12  1  0
  3 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  5 17  2  0
  1 19  1  0
  9 20  1  0
 10 20  1  0
  6 21  2  0
 18 21  1  0
 11 22  1  0
 19 22  2  0
  7 23  1  0
  8 24  1  0
 23 25  2  0
 22 26  1  0
 12 28  2  0
 25 28  1  0
 19 29  1  0
 24 29  2  0
 20 30  1  0
 27 30  2  0
 23 31  1  0
 27 31  1  0
 14 32  1  0
 15 32  1  0
 16 32  1  0
 13 33  1  0
 24 33  1  0
 26 33  1  0
 18 34  1  0
 25 34  1  0
 27 34  1  0
 26 35  2  0
 17 36  1  0
 21 36  1  0
M  END
> <Source_Id>
D03056

> <Synonyms>
Barmastine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barmastine (USAN/INN)

> <Canonical_Smiles>
CC1=C(CCN2CCC(CC2)N=C3Nc4cccnc4N3Cc5occc5)C(=O)N6C=CC=CC6=N1

> <MMDid>
32718

> <Molecular_Formula>
C27H29N7O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.238273

$$$$

  SciTegic01210910592D

 79 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 17  1  0
  2 18  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
 21 26  1  0
 22 27  2  0
 23 28  1  0
 24 29  2  0
 25 30  1  0
 25 31  1  0
  3 35  1  0
  4 35  1  0
 32 35  1  0
  5 36  1  0
  6 36  1  0
  7 37  1  0
  8 37  1  0
 38  9  1  1
 17 38  1  0
 39 10  1  1
 18 39  1  0
 26 40  2  0
 27 40  1  0
 33 40  1  0
 28 41  2  0
 29 41  1  0
 34 41  1  0
 42 32  1  1
 43 33  1  1
 44 30  1  1
 45 34  1  1
 38 46  1  0
 47 36  1  1
 48 37  1  1
 39 49  1  0
 44 51  1  0
 47 52  1  0
 48 53  1  0
 43 54  1  0
 42 55  1  0
 45 56  1  0
 46 57  1  0
 49 58  1  0
 50 59  1  0
 11 60  1  0
 12 60  1  0
 50 60  1  1
 42 61  1  0
 52 61  2  0
 43 62  1  0
 53 62  2  0
 46 63  1  1
 51 63  2  0
 13 64  1  0
 45 64  1  0
 54 64  1  0
 14 65  1  0
 47 65  1  0
 57 65  1  0
 15 66  1  0
 48 66  1  0
 58 66  1  0
 16 67  1  0
 50 67  1  0
 55 67  1  0
 31 68  1  0
 44 68  1  0
 56 68  1  0
 51 69  1  0
 52 70  1  0
 53 71  1  0
 54 72  2  0
 55 73  2  0
 56 74  2  0
 57 75  2  0
 58 76  2  0
 59 77  2  0
 60 78  1  0
 49 79  1  1
 59 79  1  0
M  END
> <Source_Id>
D03057

> <Synonyms>
Basifungin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Basifungin (USAN/INN)

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1OC(=O)[C@H](N(C)C(=O)[C@@H](CC(C)C)N=C(O)[C@@H](C(C)C)N(C)C(=O)[C@H](N=C(O)[C@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc4ccccc4)N=C(O)[C@@H](C(C)C)N(C)C1=O)[C@@H](C)CC)C(C)(C)O

> <MMDid>
32719

> <Molecular_Formula>
C60H92N8O11

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
8

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1100.688557

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  5  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
  5 20  1  0
  1 23  1  0
  7 23  1  0
 13 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
M  CHG  2  20  -1  25   1
M  END
> <Source_Id>
D03059

> <Synonyms>
Batabulin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Batabulin sodium (USAN)

> <Canonical_Smiles>
[Na+].COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F

> <MMDid>
32720

> <Molecular_Formula>
C13H6F6NNaO3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.9870292

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 11  1  0
  4 12  1  0
 11 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
 10 16  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
  7 20  1  0
 17 20  2  0
  5 21  1  0
  6 21  1  0
  8 21  1  0
 11 22  2  0
 17 23  1  0
 12 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D03060

> <Synonyms>
Batanopride hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Batanopride hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC(C)C(=O)C

> <MMDid>
32721

> <Molecular_Formula>
C17H27Cl2N3O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.14294742

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  1 15  1  0
  2 15  1  0
 12 15  1  0
  8 16  2  0
  9 16  1  0
 13 16  1  0
 17 12  1  1
 18 14  1  1
 17 18  1  0
 19 13  1  1
 10 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
  3 24  1  0
 23 24  2  0
 19 25  1  0
 21 25  2  0
 22 26  2  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 26 30  1  0
 11 31  1  0
 20 31  1  0
 14 32  1  0
 20 32  1  0
M  END
> <Source_Id>
D03061

> <Synonyms>
Batimastat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Batimastat (USAN/INN)

> <Canonical_Smiles>
CN=C(O)[C@@H](Cc1ccccc1)N=C(O)[C@@H](CC(C)C)[C@@H](CSc2cccs2)C(=NO)O

> <MMDid>
32722

> <Molecular_Formula>
C23H31N3O4S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.175599

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  8 10  1  0
  9 11  2  0
  6 13  1  0
  7 14  2  0
 12 15  2  0
  4 16  1  0
  5 17  1  0
 18 19  1  0
  1 22  1  0
  6 23  2  0
  7 23  1  0
 21 23  1  0
  8 24  2  0
  9 24  1  0
 10 25  2  0
 11 25  1  0
 12 26  1  0
 20 26  2  0
 13 27  2  0
 14 27  1  0
 20 28  1  0
 22 28  1  0
 15 29  1  0
 28 29  2  0
 22 30  2  0
 24 30  1  0
 16 31  1  0
 17 31  1  0
 18 31  1  0
 21 32  1  0
 29 32  1  0
 30 32  1  0
 25 33  1  0
 26 34  1  0
 19 35  1  0
 27 35  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
M  END
> <Source_Id>
D03062

> <Synonyms>
Bazedoxifene acetate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bazedoxifene acetate (JAN/USAN)

> <Canonical_Smiles>
CC(=O)O.Cc1c(c2ccc(O)cc2)n(Cc3ccc(OCCN4CCCCCC4)cc3)c5ccc(O)cc15

> <MMDid>
32723

> <Molecular_Formula>
C32H38N2O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.278073

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 12 13  1  0
  2 14  1  0
 10 14  1  0
  8 15  2  0
 11 16  1  0
  9 17  2  0
 15 17  1  0
 16 18  2  0
 15 19  1  0
 18 19  1  0
 14 20  2  0
 18 20  1  0
  3 21  1  0
  4 21  1  0
 12 22  1  0
 16 22  1  0
  5 23  1  0
 13 23  1  0
 21 23  1  0
 19 24  2  0
 21 25  1  0
 17 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D03064

> <Synonyms>
Becanthone hydrochloride (USAN)
 Loranil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Becanthone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CCNc1ccc(C)c2Sc3ccccc3C(=O)c12)C(C)(C)O

> <MMDid>
32724

> <Molecular_Formula>
C21H27ClN2O2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.14817671

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 18 23  1  0
 18 26  1  0
 24 26  1  0
 25 26  1  0
 16 27  2  0
 17 27  1  0
 23 30  1  0
 27 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  1  0
 28 35  2  0
 31 35  1  0
 32 35  1  0
 25 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  END
> <Source_Id>
D03067

> <Synonyms>
Belfosdil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Belfosdil (USAN/INN)

> <Canonical_Smiles>
CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC

> <MMDid>
32725

> <Molecular_Formula>
C27H50O7P2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.303179

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  8 14  1  0
  1 16  1  0
  9 17  2  0
 10 17  1  0
 13 17  1  0
 11 18  2  0
 12 18  1  0
 15 18  1  0
 14 19  1  0
 16 19  1  0
 16 20  2  0
 15 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D03070

> <Synonyms>
Beloxamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beloxamide (USAN/INN)

> <Canonical_Smiles>
CC(=O)N(CCCc1ccccc1)OCc2ccccc2

> <MMDid>
32726

> <Molecular_Formula>
C18H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.157229

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  1  0
  1 13  1  0
  6 13  1  0
  7 14  2  0
  8 15  2  0
 16 12  1  1
 14 16  1  0
  9 17  2  0
 15 17  1  0
 13 18  2  0
 14 18  1  0
 10 19  1  0
 15 19  1  0
 16 19  1  0
  2 20  1  0
 11 20  1  0
 12 20  1  0
 19 21  1  1
 17 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D03071

> <Synonyms>
Beloxepin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beloxepin (USAN/INN)

> <Canonical_Smiles>
CN1CC[C@@]2(O)[C@H](C1)c3cccc(C)c3Oc4ccccc24

> <MMDid>
32727

> <Molecular_Formula>
C19H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.157229

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  8 10  2  0
  9 10  1  0
  6 12  1  0
 11 12  2  0
  7 13  2  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
  8 15  1  0
  3 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D03072

> <Synonyms>
Bemarinone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bemarinone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc2nc(O)nc(C)c2c1OC

> <MMDid>
32728

> <Molecular_Formula>
C11H13ClN2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.06147071

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  6 10  2  0
  5 11  2  0
  6 11  1  0
 12  2  1  1
  7 12  1  0
 13  3  1  1
  8 13  1  0
  7 14  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
  1 18  1  0
 12 18  1  0
 13 18  1  0
 15 19  2  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D03073

> <Synonyms>
Bemesetron (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bemesetron (USAN/INN)

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(Cl)cc(Cl)c3

> <MMDid>
32729

> <Molecular_Formula>
C15H17Cl2NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.06363442

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 13  2  0
 12 14  1  0
 15 16  2  0
 10 17  1  0
 14 17  2  0
 10 18  2  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 15 20  1  0
 18 20  1  0
  2 21  1  0
  9 21  1  0
M  END
> <Source_Id>
D03074

> <Synonyms>
Bemitradine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bemitradine (USAN/INN)

> <Canonical_Smiles>
CCOCCC1=C(NC(=N)n2ncnc12)c3ccccc3

> <MMDid>
32730

> <Molecular_Formula>
C15H17N5O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.14331

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  7  1  0
  4  7  1  0
  2  8  1  0
  5  8  2  0
  3  9  1  0
  5 10  1  0
  9 10  2  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  8 13  1  0
  9 14  1  0
 12 14  2  0
 11 15  2  0
 13 16  2  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
  6 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D03075

> <Synonyms>
Bemoradan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bemoradan (USAN/INN)

> <Canonical_Smiles>
CC1CC(=NN=C1c2ccc3N=C(O)COc3c2)O

> <MMDid>
32731

> <Molecular_Formula>
C13H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.095692

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  3 15  1  0
 16 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  4 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D03076

> <Synonyms>
Benapryzine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benapryzine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
32732

> <Molecular_Formula>
C21H28ClNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.17577171

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
  6 15  2  0
  7 15  1  0
 10 15  1  0
  8 16  2  0
 11 16  1  0
 13 17  1  0
 18 12  1  1
  9 19  2  0
 16 19  1  0
 14 20  1  0
 17 21  1  0
 18 22  1  0
 17 23  1  1
 18 23  1  0
 14 24  1  0
 19 24  1  0
 21 24  1  0
 20 25  2  0
 20 26  1  0
 21 27  2  0
 22 28  2  0
 22 29  1  0
M  END
> <Source_Id>
D03077

> <Synonyms>
Benazeprilat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benazeprilat (USAN/INN)

> <Canonical_Smiles>
OC(=O)CN1C(=O)[C@@H](CCc2ccccc12)N[C@H](CCc3ccccc3)C(=O)O

> <MMDid>
32733

> <Molecular_Formula>
C22H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.168523

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  1  0
 10 14  1  0
  5 15  2  0
  6 16  2  0
  7 17  2  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
 19 11  1  1
 13 19  1  0
 20 12  1  1
 14 20  1  0
  9 21  1  0
 10 21  1  0
 13 22  1  1
 14 23  1  1
 11 24  1  0
 15 24  1  0
 12 25  1  0
 16 25  1  0
 17 26  1  0
 19 26  1  0
 18 27  1  0
 20 27  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  2  0
M  END
> <Source_Id>
D03078

> <Synonyms>
Bendacalol mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bendacalol mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.O[C@H](CNC[C@H](O)[C@H]1COc2ccccc2O1)[C@@H]3COc4ccccc4O3

> <MMDid>
32734

> <Molecular_Formula>
C21H27NO9S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.140655

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 12  2  0
 11 12  1  0
  4 13  1  0
 10 13  1  0
 14 11  1  1
 15  5  1  1
 14 15  1  0
 16  6  1  1
 14 16  1  0
 17  1  1  1
  7 17  1  0
 12 17  1  0
 15 17  1  0
 18  2  1  1
  8 18  1  0
 16 18  1  0
 19  3  1  1
  9 19  1  0
 18 19  1  0
 13 20  2  0
 19 21  1  0
M  END
> <Source_Id>
D03079

> <Synonyms>
Benorterone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benorterone (USAN/INN)

> <Canonical_Smiles>
C[C@]1(O)CC[C@@H]2[C@H]3CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
32735

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  1  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  1  0
  8 11  2  0
  9 11  1  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  7 14  1  0
 13 14  2  0
 10 15  1  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D03080
DB04812

> <Synonyms>
Benoxaprofen (USAN/INN)
 Oraflex (TN)
Benoxaprofen

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Benoxaprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc2oc(nc2c1)c3ccc(Cl)cc3

> <MMDid>
32736

> <Molecular_Formula>
C16H12ClNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.05057171

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  5 11  1  0
  6 12  2  0
 11 13  2  0
 12 13  1  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 12 17  1  0
  7 18  1  0
 14 18  2  0
 13 19  1  0
 14 20  1  0
M  END
> <Source_Id>
D03081

> <Synonyms>
Bensalan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bensalan (USAN/INN)

> <Canonical_Smiles>
OC(=NCc1ccc(Br)cc1)c2cc(Br)cc(Br)c2O

> <MMDid>
32737

> <Molecular_Formula>
C14H10Br3NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.8261668

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  6  1  0
  2  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  6 11  1  0
  3 12  1  0
 10 13  2  0
 12 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
> <Source_Id>
D03082

> <Synonyms>
Benserazide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benserazide (USAN/INN)

> <Canonical_Smiles>
NC(CO)C(=NNCc1ccc(O)c(O)c1O)O

> <MMDid>
32738

> <Molecular_Formula>
C10H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.101172

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 10 14  1  0
 12 15  1  0
 11 16  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 16 18  2  0
 14 19  2  0
 17 19  1  0
 14 20  1  0
 13 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D03083

> <Synonyms>
Bentazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bentazepam (USAN/INN)

> <Canonical_Smiles>
OC1=Nc2sc3CCCCc3c2C(=NC1)c4ccccc4

> <MMDid>
32739

> <Molecular_Formula>
C17H16N2OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.098334

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
 12 15  1  0
M  END
> <Source_Id>
D03086

> <Synonyms>
Benurestat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benurestat (USAN/INN)

> <Canonical_Smiles>
ON=C(O)CNC(=O)c1ccc(Cl)cc1

> <MMDid>
32740

> <Molecular_Formula>
C9H9ClN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.03017071

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 18  2  0
  8 18  1  0
 17 18  1  0
  9 19  2  0
 10 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 23  1  0
 19 23  1  0
 20 23  1  0
 22 23  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 16 25  1  0
 17 25  1  0
 21 26  1  0
 22 27  2  0
M  END
> <Source_Id>
D03087

> <Synonyms>
Benzetimide hydrochloride (USAN)
 Dioxatrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzetimide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1=NC(=O)C(CC1)(C2CCN(Cc3ccccc3)CC2)c4ccccc4

> <MMDid>
32741

> <Molecular_Formula>
C23H27ClN2O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.17610571

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  3 23  1  0
  4 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  CHG  2  23   1  27  -1
M  END
> <Source_Id>
D03088

> <Synonyms>
Benzilonium bromide (USAN/INN)
 Benzilone bomide
 Portyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzilonium bromide (USAN/INN)

> <Canonical_Smiles>
[Br-].CC[N+]1(CC)CCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
32742

> <Molecular_Formula>
C22H28BrNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.1252566

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 10 13  1  0
  6 14  2  0
 13 14  1  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 11 18  1  0
 12 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D03089

> <Synonyms>
Benzoctamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzoctamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCC12CCC(c3ccccc13)c4ccccc24

> <MMDid>
32743

> <Molecular_Formula>
C18H20ClN

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.12842671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  1  0
  4 11  2  0
  5 11  1  0
 10 11  1  0
 12 13  2  0
  6 14  1  0
  7 14  1  0
  8 15  1  0
  9 15  1  0
 12 16  1  0
 10 18  1  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 15 19  1  0
 17 19  2  0
M  END
> <Source_Id>
D03090

> <Synonyms>
Benzodepa (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzodepa (USAN/INN)

> <Canonical_Smiles>
OC(=NP(=O)(N1CC1)N2CC2)OCc3ccccc3

> <MMDid>
32744

> <Molecular_Formula>
C12H16N3O3P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.092929

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  4 10  1  0
  5 11  1  0
  8 12  1  0
  9 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 11 17  2  0
 15 17  1  0
 16 18  2  0
 14 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D03092

> <Synonyms>
Benzoxiquine (USAN/INN)
 Dioxyline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzoxiquine (USAN/INN)

> <Canonical_Smiles>
O=C(Oc1cccc2cccnc12)c3ccccc3

> <MMDid>
32745

> <Molecular_Formula>
C16H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.078979

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 13 17  1  0
 14 18  1  0
 17 18  1  0
M  END
> <Source_Id>
D03093

> <Synonyms>
Benzoyl peroxide (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzoyl peroxide (USP)

> <Canonical_Smiles>
O=C(OOC(=O)c1ccccc1)c2ccccc2

> <MMDid>
32746

> <Molecular_Formula>
C14H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05791

$$$$

  SciTegic01210910592D

 44 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
 11 12  2  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 25 26  2  0
 23 28  2  0
 24 28  1  0
 25 29  1  0
 27 29  2  0
 26 30  1  0
 27 31  1  0
 30 31  2  0
 28 32  1  0
 30 33  1  0
 29 34  1  0
 32 34  2  0
 31 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
M  CHG  3  16  -1  17  -1  39   2
M  END
> <Source_Id>
D03094

> <Synonyms>
Benzoylpas calcium (USAN)
 Benzoylpas calcium pentahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzoylpas calcium (USAN)

> <Canonical_Smiles>
O.O.O.O.O.[Ca+2].OC(=O)c1ccc(cc1O)N=C(O)c2ccccc2.OC(=O)c3ccc(cc3[O-])N=C([O-])c4ccccc4

> <MMDid>
32747

> <Molecular_Formula>
C28H30CaN2O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.1373842

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 27 30  1  0
 28 31  1  1
 29 32  2  0
 29 33  1  0
M  END
> <Source_Id>
D03095

> <Synonyms>
Benzylpenicilloyl polylysine (USP)
 Pre-pen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzylpenicilloyl polylysine (USP)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
32748

> <Molecular_Formula>
C22H32N4O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.204257

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6 10  1  0
  8 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
 13 14  1  0
  4 15  1  0
  9 15  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D03097

> <Synonyms>
Berefrine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Berefrine (USAN/INN)

> <Canonical_Smiles>
CN1CC(OC1C(C)(C)C)c2cccc(O)c2

> <MMDid>
32749

> <Molecular_Formula>
C14H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.157229

$$$$

  SciTegic01210910592D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 24  8  1  1
 15 25  1  0
 26 14  1  1
 20 26  1  0
 17 27  1  0
 18 28  1  0
 21 28  1  0
 20 29  1  0
 21 29  1  0
 25 30  1  0
 22 31  1  0
 23 31  1  0
 24 32  1  0
 22 33  1  0
 23 34  1  0
 30 35  1  0
 36  9  1  1
 16 36  1  0
 33 36  1  0
 37 10  1  1
 17 37  1  0
 32 37  1  0
 11 38  1  0
 12 38  1  0
 25 38  1  1
 28 39  2  0
 29 40  1  1
 30 41  1  1
 32 42  1  1
 34 43  2  0
 36 44  1  0
 13 45  1  0
 37 45  1  0
 19 46  1  0
 35 46  1  0
 24 47  1  0
 27 47  1  0
 26 48  1  0
 34 48  1  0
 27 49  1  1
 31 49  1  1
 33 50  1  1
 35 50  1  1
M  END
> <Source_Id>
D03098

> <Synonyms>
Berythromycin (USAN/INN)
 Erythromycin B

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Berythromycin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H]1C

> <MMDid>
32750

> <Molecular_Formula>
C37H67NO12

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.466329

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 11  2  0
  2 12  1  0
  9 13  2  0
  5 14  2  0
  9 14  1  0
  7 15  2  0
  8 15  1  0
  6 16  2  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 15 18  1  0
 13 19  1  0
 16 19  1  0
 18 19  1  0
M  END
> <Source_Id>
D03099

> <Synonyms>
Besipirdine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Besipirdine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCN(c1ccncc1)n2ccc3ccccc23

> <MMDid>
32751

> <Molecular_Formula>
C16H18ClN3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.11892471

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
  1 15  2  0
  2 15  1  0
 13 15  1  0
  7 16  1  0
  8 16  1  0
 13 16  1  0
  3 17  2  0
  4 17  1  0
  5 18  1  0
 14 18  2  0
  6 19  1  0
 14 20  1  0
 19 20  2  0
 17 22  1  0
 19 23  1  0
 21 23  2  0
  9 24  1  0
 10 24  1  0
 11 24  1  0
 21 25  1  0
 20 27  1  0
 21 27  1  0
 12 28  1  0
 18 28  1  0
 26 28  2  0
M  END
> <Source_Id>
D03100

> <Synonyms>
Besonprodil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Besonprodil (USAN)

> <Canonical_Smiles>
Oc1oc2cc(ccc2n1)S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3

> <MMDid>
32752

> <Molecular_Formula>
C21H23FN2O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.1413422

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
 11 12  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 25 27  2  0
 26 28  2  0
 15 29  1  0
 16 30  1  0
  1 31  1  0
 17 31  2  0
 19 31  1  0
  2 32  1  0
 18 32  2  0
 20 32  1  0
  3 33  1  0
 21 33  2  0
 25 33  1  0
  4 34  1  0
 22 34  2  0
 26 34  1  0
  5 35  1  0
 23 35  1  0
  6 36  1  0
 24 36  1  0
 27 37  1  0
 35 37  2  0
 28 38  1  0
 36 38  2  0
  7 39  1  0
  8 39  1  0
 29 39  1  0
 37 39  1  0
  9 40  1  0
 10 40  1  0
 30 40  1  0
 38 40  1  0
M  END
> <Source_Id>
D03101

> <Synonyms>
beta Carotene (USP)
 Betacarotene (INN)
 Solatene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
beta Carotene (USP)

> <Canonical_Smiles>
C\C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
32753

> <Molecular_Formula>
C40H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.4382

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  1  9  1  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
M  END
> <Source_Id>
D03102

> <Synonyms>
Betahistine hydrochloride (USP)
 Serc (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betahistine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cl.CNCCc1ccccn1

> <MMDid>
32754

> <Molecular_Formula>
C8H14Cl2N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.05340342

$$$$

  SciTegic01210910592D

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
D03103

> <Synonyms>
Betaine hydrochloride (USP)
 Cystdane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betaine hydrochloride (USP)

> <Canonical_Smiles>
Cl.C[N+](C)(C)CC(=O)[O-]

> <MMDid>
32755

> <Molecular_Formula>
C5H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.05565671

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  3  7  1  0
  8  4  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 14  1  0
 12 14  1  0
  7 15  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 11 18  1  0
 19  1  1  1
  5 19  1  0
 16 19  1  0
  4 20  1  0
  6 21  1  1
  7 22  1  1
  2 23  1  0
 16 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 12 27  1  1
 13 28  1  1
 19 29  1  0
  5 30  1  0
 17 30  1  0
  8 31  1  0
 18 31  1  0
 14 32  1  1
 17 32  1  1
 15 33  1  1
 18 33  1  1
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D03104

> <Synonyms>
Betamicin sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betamicin sulfate (USAN)

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)OC[C@]1(C)O.OS(=O)(=O)O

> <MMDid>
32756

> <Molecular_Formula>
C19H40N4O14S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.226177

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  9 13  1  0
  8 14  1  0
 10 15  1  0
  6 16  1  0
 11 16  2  0
  7 17  1  0
 13 17  2  0
  8 18  1  0
 12 18  2  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
 15 24  2  0
  9 25  1  0
 15 25  1  0
M  END
> <Source_Id>
D03105

> <Synonyms>
Betiatide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betiatide (USAN)

> <Canonical_Smiles>
OC(=O)CN=C(O)CN=C(O)CN=C(O)CSC(=O)c1ccccc1

> <MMDid>
32757

> <Molecular_Formula>
C15H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.083808

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 15  1  0
 13 15  2  0
  2 16  2  0
  7 17  2  0
  8 17  1  0
 16 17  1  0
  9 18  2  0
 10 18  1  0
 14 19  2  0
 15 19  1  0
 16 19  1  0
 13 20  1  0
 14 21  1  0
 20 21  2  0
 18 22  1  0
  3 23  1  0
  4 23  1  0
 11 23  1  0
 20 23  1  0
  5 24  1  0
  6 24  1  0
 12 24  1  0
 21 24  1  0
 22 25  1  0
 22 26  2  0
M  END
> <Source_Id>
D03106
DB00307

> <Synonyms>
Bexarotene (USAN/INN)
 Targretin (TN)
Bexarotene

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bexarotene (USAN/INN)

> <Canonical_Smiles>
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(C)(C)CCC2(C)C

> <MMDid>
32758

> <Molecular_Formula>
C24H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.20893

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  2  6  1  0
  5  7  1  0
  2  9  1  0
  8  9  2  0
  3 10  2  0
  8 10  1  0
  4 11  2  0
  9 11  1  0
 12  5  1  1
 11 12  1  0
 13  6  1  1
 12 13  1  0
  7 14  1  0
 10 15  1  0
  1 16  1  0
 13 16  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
D03107

> <Synonyms>
Bexlosteride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bexlosteride (USAN/INN)

> <Canonical_Smiles>
CN1[C@H]2CCc3cc(Cl)ccc3[C@@H]2CCC1=O

> <MMDid>
32759

> <Molecular_Formula>
C14H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.09204171

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  2  0
  2  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 21  1  0
 15 21  2  0
 14 22  1  0
 16 22  2  0
 15 23  1  0
 17 23  2  0
 16 24  1  0
 18 24  2  0
 23 24  1  0
 17 25  1  0
 19 25  1  0
 18 26  1  0
 20 26  1  0
 21 27  1  0
 25 27  2  0
 22 28  1  0
 26 28  2  0
  9 29  1  0
 10 29  1  0
 19 29  1  0
 11 30  1  0
 12 30  1  0
 20 30  1  0
 27 31  1  0
 28 32  1  0
M  END
> <Source_Id>
D03108

> <Synonyms>
Bialamicol hydrochloride (USAN)
 Camoform hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bialamicol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)Cc1cc(cc(CC=C)c1O)c2cc(CC=C)c(O)c(CN(CC)CC)c2

> <MMDid>
32760

> <Molecular_Formula>
C28H42Cl2N2O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.26233342

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  2  0
  1  9  1  0
  2  9  2  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  1  0
 10 12  1  0
 11 12  1  0
  7 13  1  0
  8 13  1  0
M  END
> <Source_Id>
D03110

> <Synonyms>
Bicifadine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bicifadine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1ccc(cc1)C23CNCC2C3

> <MMDid>
32761

> <Molecular_Formula>
C12H16ClN

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.09712671

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  4  9  1  0
  5 10  1  0
  7 11  2  0
  8 12  2  0
  6 13  1  0
  7 13  1  0
  7 14  1  0
  8 14  1  0
  8 15  1  0
M  END
> <Source_Id>
D03112

> <Synonyms>
Biclodil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biclodil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(=N)NC(=N)Nc1c(Cl)cccc1Cl

> <MMDid>
32762

> <Molecular_Formula>
C8H9Cl3N4O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.98419413

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 13  1  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  3 18  1  0
  9 19  2  0
 10 20  2  0
 19 20  1  0
 11 22  1  0
 12 22  1  0
 19 22  1  0
 21 22  1  0
 20 23  1  0
 21 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 16 26  1  0
 17 26  1  0
 18 26  1  0
 18 27  2  0
 21 28  1  0
M  END
> <Source_Id>
D03113

> <Synonyms>
Bidisomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bidisomide (USAN/INN)

> <Canonical_Smiles>
CC(C)N(CCC(CCN1CCCCC1)(C(=N)O)c2ccccc2Cl)C(=O)C

> <MMDid>
32763

> <Molecular_Formula>
C22H34ClN3O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.23395471

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  5 11  1  0
  6 12  1  0
 13 15  2  0
 14 16  2  0
  7 25  1  0
 13 25  1  0
 19 25  2  0
  8 26  1  0
 14 26  1  0
 20 26  2  0
  9 27  1  0
 17 27  2  0
 21 27  1  0
 10 28  1  0
 18 28  2  0
 22 28  1  0
 11 29  2  0
 17 29  1  0
 12 30  2  0
 18 30  1  0
 19 31  1  0
 29 31  1  0
 20 32  1  0
 30 32  1  0
 15 33  1  0
 31 33  2  0
 16 34  1  0
 32 34  2  0
 35 23  1  1
 36 24  1  1
 21 37  1  0
 22 38  1  0
 35 39  1  0
 36 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 23 47  1  0
 24 48  1  0
 37 49  2  0
 37 50  1  0
 38 51  2  0
 38 52  1  0
 39 53  1  1
 40 54  1  1
 41 55  1  1
 42 56  1  1
 43 57  1  1
 44 58  1  1
 33 59  1  0
 45 59  1  1
 34 60  1  0
 46 60  1  1
 35 61  1  0
 45 61  1  0
 36 62  1  0
 46 62  1  0
M  CHG  4  50  -1  52  -1  63   1  64   1
M  END
> <Source_Id>
D03114

> <Synonyms>
Bimosiamose disodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bimosiamose disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OC[C@@H]1O[C@@H](Oc2ccc(CCCCCCc3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(c3)c5cccc(CC(=O)[O-])c5)cc2c6cccc(CC(=O)[O-])c6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
32764

> <Molecular_Formula>
C46H52Na2O16

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.30508

$$$$

  SciTegic01210910592D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  6  1  0
  5  7  1  0
  2  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  5 13  2  0
 12 13  1  0
  4 14  2  0
 13 14  1  0
  6 15  1  0
  8 15  1  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 10 17  1  0
 14 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
 21 23  2  0
 21 24  1  0
 22 26  1  0
 25 27  1  0
 22 29  1  0
 28 30  1  0
 23 32  1  0
 31 32  2  0
 25 33  2  0
 32 33  1  0
 24 34  2  0
 33 34  1  0
 26 35  1  0
 28 35  1  0
 27 36  2  0
 31 36  1  0
 29 37  1  0
 30 37  1  0
 34 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  END
> <Source_Id>
D03115

> <Synonyms>
Fasudil hydrochloride hydrate (JAN)
 Eril-S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fasudil hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.O=S(=O)(N1CCCNCC1)c2cccc3cnccc23.O=S(=O)(N4CCCNCC4)c5cccc6cnccc56

> <MMDid>
32765

> <Molecular_Formula>
C28H38Cl2N6O5S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.17221642

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
 10 15  2  0
 13 16  1  0
 15 16  1  0
 11 17  2  0
 15 17  1  0
  1 19  1  0
  2 19  1  0
 18 19  1  0
 16 20  2  0
 12 21  1  0
 17 21  1  0
 20 21  1  0
 18 22  2  0
 18 23  1  0
 13 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D03116

> <Synonyms>
Bindarit (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bindarit (USAN/INN)

> <Canonical_Smiles>
CC(C)(OCc1nn(Cc2ccccc2)c3ccccc13)C(=O)O

> <MMDid>
32766

> <Molecular_Formula>
C19H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.147393

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  3 12  1  0
  4 12  1  0
  9 13  2  0
 11 14  2  0
  9 15  1  0
 10 16  2  0
 13 16  1  0
 10 17  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
  5 21  1  0
  6 21  1  0
  7 21  1  0
  2 22  1  0
 11 22  1  0
 16 22  1  0
  8 23  1  0
 12 23  1  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D03118

> <Synonyms>
Binfloxacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Binfloxacin (USAN/INN)

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN4CCC3CC4

> <MMDid>
32767

> <Molecular_Formula>
C19H22FN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1645202

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
 10  7  1  1
 10 12  1  0
 12 13  1  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 14 18  1  0
  8 19  2  0
 11 19  1  0
  6 20  2  0
 14 21  1  0
 17 21  2  0
 15 22  2  0
 17 22  1  0
 17 23  1  0
 20 23  1  0
  8 24  1  0
 15 24  1  0
 16 24  1  1
  7 25  1  0
 12 26  1  1
 13 27  1  1
 10 28  1  0
 16 28  1  0
M  END
> <Source_Id>
D03120

> <Synonyms>
Binodenoson (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Binodenoson (USAN/INN)

> <Canonical_Smiles>
Nc1nc(N\N=C\C2CCCCC2)nc3c1ncn3[C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O

> <MMDid>
32768

> <Molecular_Formula>
C17H25N7O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.196803

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 13 15  1  0
 14 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
 11 18  1  0
 12 19  1  0
  7 20  1  0
  8 20  1  0
 11 20  1  0
 12 20  1  0
  9 21  1  0
 13 21  1  0
 10 22  1  0
 18 22  1  0
 19 22  1  0
 18 23  2  0
 19 24  2  0
 14 25  1  0
 16 25  1  0
 15 26  1  0
 17 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D03121

> <Synonyms>
Binospirone mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Binospirone mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.O=C1CC2(CCCC2)CC(=O)N1CCNCC3COc4ccccc4O3

> <MMDid>
32769

> <Molecular_Formula>
C21H30N2O7S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.177374

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D03126

> <Synonyms>
Bipenamol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bipenamol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NCc1ccccc1Sc2ccccc2CO

> <MMDid>
32770

> <Molecular_Formula>
C14H16ClNOS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.06411271

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 15 16  1  0
 12 17  2  0
 16 18  2  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
  4 20  1  0
 13 20  1  0
 18 21  1  0
 19 22  2  0
 14 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D03127

> <Synonyms>
Biphenamine hydrochloride (USAN)
 Xenysalate hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biphenamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)c1cccc(c1O)c2ccccc2

> <MMDid>
32771

> <Molecular_Formula>
C19H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.14447171

$$$$

  SciTegic01210910592D

 70 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
  6 14  1  0
  7 15  1  0
  4 16  1  0
  8 17  1  0
  9 18  1  0
  5 19  1  0
 10 24  1  0
 12 24  1  0
 22 24  2  0
 11 25  1  0
 13 25  1  0
 23 25  2  0
 20 26  2  0
 21 26  1  0
 14 27  1  0
 15 27  1  0
 16 28  1  0
 20 29  1  0
 21 30  2  0
 26 31  1  0
 29 32  2  0
 30 32  1  0
 31 33  1  0
 28 34  1  1
 17 35  2  0
 22 35  1  0
 18 36  2  0
 23 36  1  0
 19 37  1  0
 28 37  1  0
 33 37  1  0
 31 38  2  0
 33 39  2  0
 34 40  2  0
  1 41  1  0
 29 41  1  0
  2 42  1  0
 30 42  1  0
  3 43  1  0
 32 43  1  0
 27 44  1  0
 34 44  1  0
 45 47  1  0
 46 48  1  0
 45 50  1  0
 46 50  1  0
 49 50  1  0
 47 51  2  0
 47 52  1  0
 48 53  2  0
 48 54  1  0
 49 55  2  0
 49 56  1  0
 50 57  1  0
 58 60  1  0
 59 61  1  0
 58 63  1  0
 59 63  1  0
 62 63  1  0
 60 64  2  0
 60 65  1  0
 61 66  2  0
 61 67  1  0
 62 68  2  0
 62 69  1  0
 63 70  1  0
M  END
> <Source_Id>
D03128

> <Synonyms>
Biricodar dicitrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biricodar dicitrate (USAN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)C(=O)N2CCCC[C@@H]2C(=O)OC(CCCc3cccnc3)CCCc4cccnc4.OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
32772

> <Molecular_Formula>
C46H57N3O21

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.348462

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  1  5  2  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
  5 15  1  0
  6 16  1  0
 15 16  1  0
  7 17  2  0
  8 18  2  0
 17 18  1  0
 13 19  1  0
 15 19  2  0
 17 19  1  0
 14 20  1  0
 16 20  2  0
 18 20  1  0
  9 23  1  0
 21 23  2  0
 10 24  1  0
 21 24  1  0
 11 25  1  0
 22 25  2  0
 12 26  1  0
 22 26  1  0
 13 27  2  0
 14 28  2  0
 21 29  1  0
 27 29  1  0
 22 30  1  0
 28 30  1  0
M  END
> <Source_Id>
D03130

> <Synonyms>
Bisantrene hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisantrene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.C1CN=C(N\N=C/c2c3ccccc3c(\C=N/NC4=NCCN4)c5ccccc25)N1

> <MMDid>
32773

> <Molecular_Formula>
C22H24Cl2N8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.15009742

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 17  1  1  1
 15 17  1  0
 18  2  1  1
 16 18  1  0
  5 19  1  0
 11 19  2  0
  6 20  1  0
 12 20  2  0
 11 21  1  0
 13 21  2  0
 12 22  1  0
 14 22  2  0
  7 23  2  0
  8 24  2  0
 13 25  1  0
 14 26  1  0
 19 27  1  0
 23 27  1  0
 25 27  2  0
 20 28  1  0
 24 28  1  0
 26 28  2  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
  9 33  1  0
 15 33  1  0
 10 34  1  0
 16 34  1  0
 17 35  1  0
 29 35  1  0
 31 35  1  0
 18 36  1  0
 30 36  1  0
 32 36  1  0
 21 37  1  0
 22 38  1  0
 29 39  2  0
 30 40  2  0
 31 41  2  0
 32 42  2  0
 37 43  2  0
 37 44  2  0
 38 45  2  0
 38 46  2  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
 52 56  1  0
 53 56  1  0
 54 56  2  0
 55 56  2  0
M  END
> <Source_Id>
D03132

> <Synonyms>
Bisnafide dimesylate (USAN)
 Versaluma (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisnafide dimesylate (USAN)

> <Canonical_Smiles>
C[C@@H](CNCCNC[C@H](C)N1C(=O)c2cccc3cc(cc(C1=O)c23)N(=O)=O)N4C(=O)c5cccc6cc(cc(C4=O)c56)N(=O)=O.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
32774

> <Molecular_Formula>
C34H36N6O14S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.173096

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  9 17  1  0
 13 17  2  0
 10 18  1  0
 14 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 18 20  1  0
 21  7  1  1
 19 21  1  0
 22  8  1  1
 20 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 23 25  2  0
 16 26  1  0
 24 26  2  0
 11 27  1  0
 21 27  1  0
 12 28  1  0
 22 28  1  0
  1 29  1  0
 23 29  1  0
  2 30  1  0
 24 30  1  0
  3 31  1  0
 25 31  1  0
  4 32  1  0
 26 32  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 35 37  2  0
 35 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
M  END
> <Source_Id>
D03133

> <Synonyms>
Bisobrin lactate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisobrin lactate (USAN)

> <Canonical_Smiles>
COc1cc2CCN[C@@H](CCCC[C@H]3NCCc4cc(OC)c(OC)cc34)c2cc1OC.CC(O)C(=O)O.CC(O)C(=O)O

> <MMDid>
32775

> <Molecular_Formula>
C32H48N2O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.330898

$$$$

  SciTegic01210910592D

 25 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 15  1  0
 10 16  1  0
 15 16  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  3  17   2  18  -1  19  -1
M  END
> <Source_Id>
D03134

> <Synonyms>
Bispyrithione magsulfex (USAN)
 Omadine MDS (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bispyrithione magsulfex (USAN)

> <Canonical_Smiles>
O.O.O.[Mg+2].[O-]S(=O)(=O)[O-].O=n1ccccc1SSc2ccccn2=O

> <MMDid>
32776

> <Molecular_Formula>
C10H14MgN2O9S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.890614

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  5  2  0
  3  5  1  0
  2  6  2  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
  9 19  1  0
 10 19  1  0
M  CHG  4  17  -1  18  -1  20   1  21   1
M  END
> <Source_Id>
D03135

> <Synonyms>
Bithionolate sodium (USAN)
 Sodium bitionolate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bithionolate sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2[O-]

> <MMDid>
32777

> <Molecular_Formula>
C12H4Cl4Na2O2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.84815184

$$$$

  SciTegic01210910592D

 59 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1 19  1  0
 16 19  2  0
  2 20  1  0
 17 20  2  0
  3 21  1  0
  8 22  2  0
 10 22  1  0
  9 23  2  0
 11 23  1  0
 24 14  1  1
 18 24  1  0
  4 25  2  0
  8 25  1  0
  5 26  2  0
  9 26  1  0
 27 15  1  1
 21 27  1  0
  6 28  2  0
 22 28  1  0
  7 29  2  0
 23 29  1  0
 10 30  2  0
 11 31  2  0
 12 32  2  0
 13 33  2  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 32 38  1  0
 36 38  2  0
 27 39  1  0
 33 39  1  0
 37 39  2  0
 34 40  2  0
 36 40  1  0
 35 41  2  0
 37 41  1  0
 30 42  1  0
 31 43  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 40 47  1  0
 17 48  1  0
 41 48  1  0
 25 49  1  0
 44 49  1  0
 26 50  1  0
 44 50  1  0
 28 51  1  0
 30 51  1  0
 29 52  1  0
 31 52  1  0
 18 53  1  0
 32 53  1  0
 42 53  1  0
 21 54  1  0
 33 54  1  0
 43 54  1  0
 34 55  1  0
 35 56  1  0
 42 57  2  0
 43 58  2  0
 44 59  2  0
M  END
> <Source_Id>
D03137

> <Synonyms>
Bizelesin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bizelesin (USAN/INN)

> <Canonical_Smiles>
CC1[C@H](CCl)c2c(cc(O)c3[nH]cc(C)c23)N1C(=O)c4cc5cc(NC(=O)Nc6ccc7[nH]c(cc7c6)C(=O)N8C[C@H](CCl)c9c8cc(O)c%10[nH]cc(C)c9%10)ccc5[nH]4

> <MMDid>
32778

> <Molecular_Formula>
C44H38Cl2N8O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.23422242

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 13  1  1  1
 11 13  1  0
 11 14  1  0
 12 14  2  0
  5 15  1  0
 12 15  1  0
 16  6  1  1
 17  7  1  1
 18 13  1  1
 16 18  1  0
 17 18  1  0
 19  2  1  1
  8 19  1  0
 14 19  1  0
 16 19  1  0
 20  3  1  1
  9 20  1  0
 17 20  1  0
 21  4  1  1
 10 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  0
M  END
> <Source_Id>
D03144

> <Synonyms>
Bolasterone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bolasterone (USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@]4(C)O)[C@@H]13

> <MMDid>
32779

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 17 19  2  0
 18 20  1  0
 13 22  1  0
 21 22  2  0
 17 23  1  0
 21 23  1  0
 24 14  1  1
 25 15  1  1
 24 25  1  0
 26 18  1  1
 24 26  1  0
 16 27  1  0
 12 28  1  0
 29  2  1  1
 19 29  1  0
 22 29  1  0
 26 29  1  0
 30  3  1  1
 20 30  1  0
 25 30  1  0
 27 30  1  0
 23 31  2  0
 28 32  2  0
 27 33  1  1
 28 33  1  0
M  END
> <Source_Id>
D03145

> <Synonyms>
Boldenone undecylenate (USAN)
 Equipoise (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Boldenone undecylenate (USAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@H]2OC(=O)CCCCCCCCC=C

> <MMDid>
32780

> <Molecular_Formula>
C30H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.329045

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  1  0
  8 14  2  0
 15  7  1  1
 14 15  1  0
 16 10  1  1
 15 16  1  0
 17  9  1  1
 16 17  1  0
 18 11  1  1
 17 18  1  0
 19  2  1  1
 12 19  1  0
 18 19  1  0
  3 20  1  0
 13 20  1  0
 19 20  1  0
 20 21  1  1
M  END
> <Source_Id>
D03146

> <Synonyms>
Bolenol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bolenol (USAN)

> <Canonical_Smiles>
CC[C@]1(O)CC[C@@H]2[C@H]3CC=C4CCCC[C@H]4[C@@H]3CC[C@]12C

> <MMDid>
32781

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 32 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 10 17  1  0
 11 17  1  0
 14 17  1  0
 10 18  1  0
 12 18  1  0
 15 18  1  0
 11 19  1  0
 12 19  1  0
 16 19  1  0
  2 20  1  0
 13 20  2  0
  3 21  1  0
 13 21  1  0
 22  5  1  1
 20 22  1  0
 23  8  1  1
 22 23  1  0
 24  4  1  1
 23 24  1  0
 25  6  1  1
 24 25  1  0
  7 26  1  0
 28  1  1  1
  9 28  1  0
 25 28  1  0
 26 28  1  0
 14 29  1  0
 15 29  1  0
 16 29  1  0
 27 29  1  0
 21 30  2  0
 27 31  2  0
 26 32  1  1
 27 32  1  0
M  END
> <Source_Id>
D03147

> <Synonyms>
Bolmantalate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bolmantalate (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@H]2OC(=O)C56CC7CC(CC(C7)C5)C6

> <MMDid>
32782

> <Molecular_Formula>
C29H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.297745

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  9 11  1  0
  8 12  1  0
  9 12  1  0
  6 13  2  0
 11 13  1  0
  2 14  1  0
  3 14  1  0
 12 14  1  0
 13 14  1  0
 10 15  2  0
M  END
> <Source_Id>
D03148

> <Synonyms>
Bornelone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bornelone (USAN/INN)

> <Canonical_Smiles>
CC(=O)\C=C\C=C/1\C2CCC(C2)C1(C)C

> <MMDid>
32783

> <Molecular_Formula>
C14H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.151415

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 13  1  0
  2 13  1  0
 10 13  1  0
  6 14  2  0
  7 14  1  0
 11 14  1  0
 15 11  1  1
 12 16  2  0
 17 10  1  1
 15 18  1  0
 16 19  1  0
 17 20  1  0
  8 21  2  0
 12 21  1  0
  9 22  2  0
 16 22  1  0
 15 23  1  0
 19 23  2  0
 17 24  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  0
M  END
> <Source_Id>
D03150

> <Synonyms>
Bortezomib (JAN/USAN/INN)
 Velcade (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bortezomib (JAN/USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@@H](Cc1ccccc1)N=C(O)c2cnccn2)B(O)O

> <MMDid>
32784

> <Molecular_Formula>
C19H25BN4O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
19

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.200518

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 11  1  0
  2 12  1  0
 13 14  1  0
  3 15  2  0
  4 15  1  0
  5 16  2  0
  6 16  1  0
 15 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 14 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D03152

> <Synonyms>
Boxidine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Boxidine (USAN)

> <Canonical_Smiles>
FC(F)(F)c1ccc(cc1)c2ccc(OCCN3CCCC3)cc2

> <MMDid>
32785

> <Molecular_Formula>
C19H20F3NO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.1496986

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  1  0
  3 10  1  0
  7 10  2  0
 11  4  1  1
  8 11  1  0
  8 12  1  0
 12 10  1  1
 13  9  1  1
 12 13  1  0
  5 14  1  0
  7 15  1  0
 14 15  2  0
 16  6  1  1
 13 16  1  0
 14 17  1  0
 15 18  1  0
  9 19  2  0
  1 20  1  0
 11 20  1  0
 16 20  1  0
  2 21  1  0
 19 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D03153

> <Synonyms>
Brasofensine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brasofensine maleate (USAN)

> <Canonical_Smiles>
CO\N=C\[C@H]1[C@@H]2CC[C@H](C[C@@H]1c3ccc(Cl)c(Cl)c3)N2C.OC(=O)\C=C/C(=O)O

> <MMDid>
32786

> <Molecular_Formula>
C20H24Cl2N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.10622842

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  1  0
 12 16  2  0
  4 17  2  0
 14 17  1  0
 12 18  1  0
  5 19  2  0
 17 19  1  0
 11 20  1  0
 18 20  2  0
 13 21  2  0
 18 21  1  0
 13 22  1  0
 15 22  1  0
 21 23  1  0
 16 24  1  0
 19 25  1  0
 20 26  1  0
 22 26  2  0
 23 27  2  0
 23 28  1  0
M  CHG  2  28  -1  29   1
M  END
> <Source_Id>
D03154

> <Synonyms>
Brequinar sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brequinar sodium (USAN)

> <Canonical_Smiles>
[Na+].Cc1c(C(=O)[O-])c2cc(F)ccc2nc1c3ccc(cc3)c4ccccc4F

> <MMDid>
32787

> <Molecular_Formula>
C23H14F2NNaO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.0890304

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
 13  8  1  1
 11 14  2  0
 12 14  1  0
 13 16  1  0
 15 16  2  0
 14 17  1  0
 15 18  1  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
 11 20  1  0
 10 21  2  0
 15 21  1  0
  9 22  1  0
 13 22  1  0
 17 22  1  0
 10 23  1  0
 12 23  1  0
 16 23  1  0
 17 24  2  0
 18 25  2  0
 18 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D03155

> <Synonyms>
Bretazenil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bretazenil (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)OC(=O)c1ncn2c1[C@H]3CCCN3C(=O)c4c(Br)cccc24

> <MMDid>
32788

> <Molecular_Formula>
C19H20BrN3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.0688046

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 15  2  1  1
 13 15  1  0
  7 16  2  0
  9 17  1  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
 14 19  1  0
 16 21  1  0
 22 23  2  0
 10 24  1  0
 11 24  1  0
 13 24  1  0
  4 25  1  0
 20 25  1  0
 22 25  1  0
 12 26  1  0
 20 26  1  0
 23 26  1  0
 17 27  1  1
 18 27  1  0
 19 27  1  0
 19 28  2  0
 20 29  2  0
  3 30  1  0
 14 30  1  0
M  END
> <Source_Id>
D03156

> <Synonyms>
Brifentanil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brifentanil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN1N=NN(CCN2CC[C@H]([C@@H](C)C2)N(C(=O)COC)c3ccccc3F)C1=O

> <MMDid>
32789

> <Molecular_Formula>
C20H30ClFN6O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.20519491

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  4 11  1  0
  9 11  1  0
M  END
> <Source_Id>
D03158

> <Synonyms>
Brocresine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brocresine (USAN/INN)

> <Canonical_Smiles>
NOCc1ccc(Br)c(O)c1

> <MMDid>
32790

> <Molecular_Formula>
C7H8BrNO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.9738416

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  8  2  0
  5  9  1  0
  4 10  2  0
  8 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  2  0
  8 14  1  0
  9 14  1  0
  9 15  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 14 18  2  0
 12 19  2  0
 12 20  1  0
  7 21  1  0
 11 21  1  0
 15 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D03159

> <Synonyms>
Brocrinat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brocrinat (USAN/INN)

> <Canonical_Smiles>
OC(=O)COc1ccc2c(noc2c1Br)c3ccccc3F

> <MMDid>
32791

> <Molecular_Formula>
C15H9BrFNO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.9698998

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
  5 13  1  0
  6 14  1  0
 13 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  1
 15 17  1  0
  1 18  1  0
  2 18  1  0
 14 18  1  1
 15 19  2  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D03160

> <Synonyms>
Bromadoline maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromadoline maleate (USAN)

> <Canonical_Smiles>
CN(C)[C@H]1CCCC[C@@H]1NC(=O)c2ccc(Br)cc2.OC(=O)\C=C/C(=O)O

> <MMDid>
32792

> <Molecular_Formula>
C19H25BrN2O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.0946856

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  3  4  1  0
  2  5  1  0
  1  6  1  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 10  2  0
  7 11  1  0
  6 12  1  0
  7 12  1  0
M  END
> <Source_Id>
D03161

> <Synonyms>
Bromchlorenone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromchlorenone (USAN/INN)

> <Canonical_Smiles>
Oc1oc2cc(Br)c(Cl)cc2n1

> <MMDid>
32793

> <Molecular_Formula>
C7H3BrClNO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.90356931

$$$$

  SciTegic01210910592D

 45 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  3 12  2  0
  8 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  2  0
 21 22  2  0
 21 23  1  0
 24 26  1  0
 25 27  2  0
 24 29  2  0
 25 29  1  0
 22 30  1  0
 28 30  1  0
 26 31  2  0
 27 31  1  0
 23 32  2  0
 28 33  1  0
 30 34  2  0
 32 34  1  0
 29 35  1  0
 32 35  1  0
 31 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  1  0
 35 40  2  0
M  CHG  4  19  -1  39  -1  41   1  42   1
M  END
> <Source_Id>
D03163

> <Synonyms>
Bromfenac sodium hydrate (JAN)
 Bromfenac sodium (USAN)
 Xibrom (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromfenac sodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.[Na+].[Na+].Nc1c(CC(=O)[O-])cccc1C(=O)c2ccc(Br)cc2.Nc3c(CC(=O)[O-])cccc3C(=O)c4ccc(Br)cc4

> <MMDid>
32794

> <Molecular_Formula>
C30H28Br2N2Na2O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.9956982

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 13 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
M  END
> <Source_Id>
D03164

> <Synonyms>
Bromindione (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromindione (USAN/INN)

> <Canonical_Smiles>
Brc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <MMDid>
32795

> <Molecular_Formula>
C15H9BrO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.9785926

$$$$

  SciTegic01210910592D

 43 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  1 16  1  0
  2 16  1  0
 12 16  1  0
  3 17  1  0
  4 17  1  0
 13 18  1  0
 15 18  1  0
  8 19  1  0
 13 20  2  0
 19 20  1  0
 14 21  1  0
  9 22  2  0
 23 14  1  1
 20 23  1  0
 24 12  1  1
 25 10  1  1
 19 26  2  0
 21 26  1  0
 22 26  1  0
 21 27  2  0
 18 28  1  1
 24 29  1  0
 17 31  1  0
 30 31  1  0
 25 32  1  0
 27 33  1  0
 22 34  1  0
 27 34  1  0
 28 35  2  0
 31 35  1  1
  5 36  1  0
 15 36  1  0
 23 36  1  0
 11 37  1  0
 25 37  1  0
 29 37  1  0
 24 38  1  0
 30 38  1  0
 32 38  1  0
 28 39  1  0
 29 40  2  0
 30 41  2  0
 32 42  1  1
 31 43  1  0
 32 43  1  0
M  END
> <Source_Id>
D03165

> <Synonyms>
Bromocriptine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromocriptine (USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@H]1N2C(=O)[C@@](O[C@@]2(O)[C@H]3CCCN3C1=O)(N=C(O)[C@@H]4CN(C)[C@H]5Cc6c(Br)[nH]c7cccc(C5=C4)c67)C(C)C

> <MMDid>
32796

> <Molecular_Formula>
C32H40BrN5O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.2212826

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D03166

> <Synonyms>
Bromodiphenhydramine hydrochloride (USP)
 Bromazine hydrochloride
 Bromanyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromodiphenhydramine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(C)CCOC(c1ccccc1)c2ccc(Br)cc2

> <MMDid>
32797

> <Molecular_Formula>
C17H21BrClNO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.04950431

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1  9  1  0
  5 10  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  6 13  1  0
 11 13  2  0
  8 14  1  0
  9 14  2  0
  9 15  1  0
 12 16  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
  3 18  1  0
  4 18  1  0
 12 18  1  0
 11 19  1  0
 10 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 16 26  1  0
 17 27  1  0
 25 28  2  0
 25 29  2  0
M  END
> <Source_Id>
D03167

> <Synonyms>
Bromoxanide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromoxanide (USAN/INN)

> <Canonical_Smiles>
Cc1c(C(=Nc2ccc(Br)cc2C(F)(F)F)O)c(O)c(cc1N(=O)=O)C(C)(C)C

> <MMDid>
32798

> <Molecular_Formula>
C19H18BrF3N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.0402052

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  5 12  1  0
 11 12  2  0
  6 13  2  0
 11 13  1  0
  7 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 17 19  2  0
  8 20  1  0
  9 20  1  0
 14 20  1  0
 10 21  1  0
 18 21  1  0
 19 21  1  0
 14 22  2  0
M  END
> <Source_Id>
D03168

> <Synonyms>
Broperamole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Broperamole (USAN/INN)

> <Canonical_Smiles>
Brc1cccc(c1)c2nnn(CCC(=O)N3CCCCC3)n2

> <MMDid>
32799

> <Molecular_Formula>
C15H18BrN5O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.0694726

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 14 16  1  0
 15 17  1  0
  2 19  1  0
  3 19  1  0
 18 19  1  0
 11 20  2  0
 12 20  1  0
 20 21  1  0
 18 22  1  0
 21 22  2  0
 13 23  1  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 21 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 35 38  1  0
 36 39  2  0
 36 40  1  0
M  END
> <Source_Id>
D03169

> <Synonyms>
Bucainide maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucainide maleate (USAN)

> <Canonical_Smiles>
CCCCCCN1CCN(CC1)\C(=N\CC(C)C)\c2ccccc2.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
32800

> <Molecular_Formula>
C29H43N3O8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.305017

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 16  2  0
 12 16  1  0
 11 17  1  0
 13 17  2  0
 14 18  1  0
 15 18  1  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 19 20  1  0
 10 21  2  0
 16 21  1  0
  1 22  1  0
  2 22  1  0
 11 22  1  0
 12 23  3  0
 13 24  1  0
 20 24  1  0
 14 25  1  0
 22 25  1  0
 18 26  1  0
 15 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D03170

> <Synonyms>
Bucindolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucindolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc3ccccc3C#N

> <MMDid>
32801

> <Molecular_Formula>
C22H26ClN3O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.17135471

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 11 17  1  0
  3 21  1  0
 18 21  1  0
  4 22  1  0
 19 22  2  0
 18 23  2  0
 19 23  1  0
 12 24  2  0
 20 25  1  0
 24 25  1  0
 13 26  2  0
 24 26  1  0
 20 27  2  0
 23 28  1  0
 27 28  1  0
 21 29  2  0
 22 29  1  0
 14 30  1  0
 15 30  1  0
 16 30  1  0
 25 31  2  0
 28 32  2  0
 17 33  1  0
 29 33  1  0
 26 34  1  0
 27 34  1  0
M  END
> <Source_Id>
D03171

> <Synonyms>
Bucromarone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucromarone (USAN/INN)

> <Canonical_Smiles>
CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)C2=CC(=O)c3ccccc3O2

> <MMDid>
32802

> <Molecular_Formula>
C29H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.272259

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  7  8  1  0
  4  9  3  0
  8 10  2  0
  5 11  1  0
  8 11  1  0
M  END
> <Source_Id>
D03172

> <Synonyms>
Bucrylate (USAN)
 Bucrilate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucrylate (USAN)

> <Canonical_Smiles>
CC(C)COC(=O)C(=C)C#N

> <MMDid>
32803

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  9 11  2  0
  7 12  1  0
  6 13  1  0
  9 14  1  0
 13 14  1  0
  8 15  2  0
 12 16  2  0
 15 16  1  0
  2 17  1  0
  3 17  1  0
  4 17  1  0
 12 17  1  0
 11 18  1  0
 13 19  2  0
 14 20  2  0
 15 21  1  0
 19 21  1  0
 20 21  1  0
 16 22  1  0
M  END
> <Source_Id>
D03174

> <Synonyms>
Bumetrizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bumetrizole (USAN/INN)

> <Canonical_Smiles>
Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2

> <MMDid>
32804

> <Molecular_Formula>
C17H18ClN3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.11383971

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
  8 18  1  0
  9 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  2  0
 21 22  1  0
 16 23  2  0
 21 23  1  0
 17 24  2  0
 22 24  1  0
 23 25  1  0
 25 26  2  0
 18 27  1  0
 19 27  1  0
 25 27  1  0
 20 28  1  0
 24 28  1  0
M  END
> <Source_Id>
D03175

> <Synonyms>
Bunamidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunamidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12

> <MMDid>
32805

> <Molecular_Formula>
C25H39ClN2O

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.27509071

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  2 12  1  0
  8 13  1  0
 11 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
 11 16  2  0
 14 16  1  0
 13 17  2  0
 15 17  1  0
 12 18  2  0
  3 19  1  0
 16 19  1  0
 12 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D03176

> <Synonyms>
Bunaprolast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunaprolast (USAN/INN)

> <Canonical_Smiles>
CCCCc1cc(OC)c2ccccc2c1OC(=O)C

> <MMDid>
32806

> <Molecular_Formula>
C17H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.141245

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 10 18  1  0
 17 18  1  0
 12 19  1  0
 15 20  2  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D03177

> <Synonyms>
Bunolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12

> <MMDid>
32807

> <Molecular_Formula>
C17H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.16012171

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  4  8  1  0
  5  8  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
  9 12  2  0
 10 13  2  0
M  END
> <Source_Id>
D03178

> <Synonyms>
Bupicomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bupicomide (USAN/INN)

> <Canonical_Smiles>
CCCCc1ccc(nc1)C(=O)N

> <MMDid>
32808

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2 12  1  0
  3 12  1  0
 10 12  1  0
  4 13  1  0
  5 13  1  0
 11 13  1  0
  7 14  2  0
  9 15  2  0
  8 16  2  0
 14 16  1  0
  7 17  1  0
  8 18  1  0
 17 18  2  0
 14 19  1  0
 15 19  1  0
 15 20  1  0
  9 21  1  0
 16 21  1  0
 19 22  2  0
 20 23  2  0
  6 24  1  0
 20 24  1  0
 10 25  1  0
 17 25  1  0
 11 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D03179

> <Synonyms>
Buquinolate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buquinolate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1=CNc2cc(OCC(C)C)c(OCC(C)C)cc2C1=O

> <MMDid>
32809

> <Molecular_Formula>
C20H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.188924

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
M  END
> <Source_Id>
D03180

> <Synonyms>
Butabarbital (USP)
 Secbutabarbital

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butabarbital (USP)

> <Canonical_Smiles>
CCC(C)C1(CC)C(=NC(=O)N=C1O)O

> <MMDid>
32810

> <Molecular_Formula>
C10H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.116093

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  2 12  1  0
  3 12  1  0
  4 12  1  0
  9 13  2  0
 10 13  1  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D03181

> <Synonyms>
Butacetin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butacetin (USAN)

> <Canonical_Smiles>
CC(=Nc1ccc(OC(C)(C)C)cc1)O

> <MMDid>
32811

> <Molecular_Formula>
C12H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.125929

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  4  5  1  0
  2  7  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  6 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
D03182

> <Synonyms>
Butalbital (USP/INN)
 Sandoptal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butalbital (USP/INN)

> <Canonical_Smiles>
CC(C)CC1(CC=C)C(=NC(=O)N=C1O)O

> <MMDid>
32812

> <Molecular_Formula>
C11H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.116093

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
  8 14  1  0
 11 14  1  0
 15 16  1  0
 16 17  1  0
 18 20  1  0
 19 21  2  0
 17 22  1  0
 18 23  2  0
 19 23  1  0
 20 24  2  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 22 28  1  0
 25 28  1  0
 29 31  2  0
 30 31  1  0
 29 32  1  0
 30 33  2  0
 32 34  2  0
 33 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  2  0
 35 40  2  0
 36 41  2  0
 36 42  2  0
 37 43  2  0
 37 44  2  0
M  END
> <Source_Id>
D03183

> <Synonyms>
Butamben picrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butamben picrate (USAN)

> <Canonical_Smiles>
CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c2ccc(N)cc2.Oc3c(cc(cc3N(=O)=O)N(=O)=O)N(=O)=O

> <MMDid>
32813

> <Molecular_Formula>
C28H33N5O11

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
615.21766

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
  4 17  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
  6 19  1  0
 12 19  1  0
 18 20  2  0
 13 21  1  0
 14 21  1  0
 15 22  1  0
 18 22  1  0
 23 25  1  0
 24 26  1  0
 23 28  1  0
 24 28  1  0
 27 28  1  0
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
 27 34  1  0
 28 35  1  0
M  END
> <Source_Id>
D03184

> <Synonyms>
Butamirate citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butamirate citrate (USAN)

> <Canonical_Smiles>
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
32814

> <Molecular_Formula>
C24H37NO10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.241749

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  4 11  1  0
  8 11  2  0
  5 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  1  0
 10 14  1  0
 12 16  1  0
 14 16  2  0
 13 17  1  0
 15 17  2  0
  6 18  1  0
  9 18  1  0
 15 18  1  0
 14 19  1  0
  7 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D03185

> <Synonyms>
Butamisole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butamisole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)C(=Nc1cccc(c1)C2CN3CCSC3=N2)O

> <MMDid>
32815

> <Molecular_Formula>
C15H20ClN3OS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.10156071

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
  3 14  1  0
  9 15  1  0
  9 16  1  0
 18 10  1  1
 19 11  1  1
 18 19  1  0
 17 20  1  0
 18 20  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 24  1  0
 16 24  1  0
 22 24  1  0
 20 25  2  0
 21 26  1  1
 22 27  1  1
 23 28  2  0
  2 29  1  0
 23 29  1  0
M  END
> <Source_Id>
D03187

> <Synonyms>
Butaprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butaprost (USAN/INN)

> <Canonical_Smiles>
CCCC1(CCC1)[C@@H](O)C\C=C\[C@@H]2[C@@H](O)CC(=O)[C@H]2CCCCCCC(=O)OC

> <MMDid>
32816

> <Molecular_Formula>
C24H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.287575

$$$$

  SciTegic01210910592D

 21 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  5 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  CHG  8   7  -1   9  -1  10  -1  11  -1  18   1  19   1  20   1  21   1
M  END
> <Source_Id>
D03188

> <Synonyms>
Butedronate tetrasodium (USAN)
 Teceos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butedronate tetrasodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].OP(=O)(O)C(C(CC(=O)[O-])C(=O)[O-])P(=O)([O-])[O-]

> <MMDid>
32817

> <Molecular_Formula>
C5H6Na4O10P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.902704

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  7  9  1  0
  5 10  1  0
  8 10  2  0
  3 11  1  0
  7 12  1  0
  8 14  1  0
 11 14  1  0
 11 15  1  0
  9 20  1  0
 13 20  1  0
 16 20  2  0
 17 20  2  0
 10 21  1  0
 15 21  1  0
 18 21  2  0
 19 21  2  0
M  END
> <Source_Id>
D03189

> <Synonyms>
Buthiazide (USAN)
 Butizide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buthiazide (USAN)

> <Canonical_Smiles>
CC(C)CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N

> <MMDid>
32818

> <Molecular_Formula>
C11H16ClN3O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.02707671

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  5  7  1  0
  3  8  1  0
  3  9  1  0
 10  4  1  1
 11  6  1  1
 11 13  1  0
 12 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
  8 19  1  0
 18 19  1  0
  9 20  1  0
 18 20  1  0
 15 21  1  0
 17 22  1  0
  2 23  1  0
  4 24  1  0
  8 25  1  1
 12 26  1  1
  5 27  1  0
  9 27  1  1
  6 28  1  0
  7 29  1  1
 13 30  1  1
 14 31  1  1
 15 32  1  1
 16 33  1  1
 17 34  1  1
 18 35  1  1
 10 36  1  0
 22 36  1  0
 11 37  1  0
 21 37  1  0
 19 38  1  1
 22 38  1  1
 20 39  1  1
 21 39  1  1
M  END
> <Source_Id>
D03190

> <Synonyms>
Butikacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butikacin (USAN/INN)

> <Canonical_Smiles>
NCC[C@@H](O)CN[C@H]1C[C@@H](N)[C@H](O[C@@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O

> <MMDid>
32819

> <Molecular_Formula>
C22H45N5O12

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.306475

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  4 12  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 17  1  0
  9 18  1  0
 10 18  1  0
 11 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
M  END
> <Source_Id>
D03191

> <Synonyms>
Butilfenin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butilfenin (USAN/INN)

> <Canonical_Smiles>
CCCCc1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1

> <MMDid>
32820

> <Molecular_Formula>
C16H22N2O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.152873

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  2 15  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 24 26  1  0
 25 27  1  0
 22 28  2  0
 23 28  1  0
 24 29  1  0
 25 29  1  0
 29 28  1  1
 26 30  1  0
 27 30  1  0
 30 31  1  1
M  END
> <Source_Id>
D03193

> <Synonyms>
Butixirate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butixirate (USAN/INN)

> <Canonical_Smiles>
CCC(C(=O)O)c1ccc(cc1)c2ccccc2.N[C@@H]3CC[C@H](CC3)c4ccccc4

> <MMDid>
32821

> <Molecular_Formula>
C28H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.251129

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 16  1  0
  7 17  1  0
 13 17  2  0
 14 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D03194

> <Synonyms>
Butonate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butonate (USAN/INN)

> <Canonical_Smiles>
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

> <MMDid>
32822

> <Molecular_Formula>
C8H14Cl3O5P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.96444513

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 13  1  1  1
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 15 18  1  0
 12 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
M  END
> <Source_Id>
D03195

> <Synonyms>
Butopamine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butopamine (USAN/INN)

> <Canonical_Smiles>
C[C@@H](CCc1ccc(O)cc1)NC[C@@H](O)c2ccc(O)cc2

> <MMDid>
32823

> <Molecular_Formula>
C18H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.167794

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  9 12  2  0
 13 15  1  0
 14 16  2  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 10 20  2  0
 11 21  1  0
  6 23  1  0
 22 23  1  0
 13 24  2  0
 14 24  1  0
 12 25  1  0
 22 25  2  0
 15 26  2  0
 16 26  1  0
 23 27  2  0
 24 28  1  0
 27 28  1  0
 17 29  1  0
 18 29  1  0
 19 29  1  0
 20 30  1  0
 25 30  1  0
 27 30  1  0
 28 31  2  0
 21 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D03196

> <Synonyms>
Butoprozine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butoprozine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CC)cc3ccccn23

> <MMDid>
32824

> <Molecular_Formula>
C28H39ClN2O2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.27000571

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  1  8  1  0
  2  9  1  0
 10 11  1  0
  4 15  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 13 17  2  0
 13 18  1  0
 16 18  2  0
 19 12  1  1
 20  8  1  1
 10 20  1  0
 18 20  1  0
  9 21  1  0
 19 21  1  0
 20 21  1  0
 11 22  1  0
 14 22  1  0
 19 22  1  0
 17 23  1  0
 21 24  1  1
M  END
> <Source_Id>
D03197

> <Synonyms>
Butorphanol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butorphanol (USAN/INN)

> <Canonical_Smiles>
Oc1ccc2C[C@@H]3N(CC4CCC4)CC[C@@]5(CCCC[C@@]35O)c2c1

> <MMDid>
32825

> <Molecular_Formula>
C21H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.219829

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  7  8  2  0
  1 10  1  0
  7 11  1  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 12 13  2  0
 10 14  1  0
 12 14  1  0
  2 15  1  0
  3 15  1  0
  4 15  1  0
 10 16  1  0
 15 16  1  0
 14 17  1  0
  5 18  1  0
 11 18  1  0
  6 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D03198

> <Synonyms>
Butoxamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butoxamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(OC)c(c1)C(O)C(C)NC(C)(C)C

> <MMDid>
32826

> <Molecular_Formula>
C15H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.16012171

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  1 16  1  0
 14 16  1  0
 15 16  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 13 18  1  0
 10 19  2  0
 17 19  1  0
 11 20  2  0
 18 20  1  0
 14 21  1  0
 19 21  1  0
 20 21  1  0
  2 22  1  0
  3 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D03199

> <Synonyms>
Butriptyline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butriptyline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(CC1c2ccccc2CCc3ccccc13)CN(C)C

> <MMDid>
32827

> <Molecular_Formula>
C21H28ClN

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.19102671

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  5 16  1  0
 17 18  2  0
 19 21  1  0
 20 22  1  0
 17 25  1  0
 23 25  2  0
 24 25  1  0
 12 26  2  0
 13 26  1  0
 14 27  2  0
 15 27  1  0
 23 28  1  0
 18 29  1  0
 28 29  2  0
 16 30  1  0
 26 31  1  0
 27 31  1  0
 28 32  1  0
 30 32  2  0
 19 33  1  0
 20 33  1  0
 24 33  1  0
 21 34  1  0
 22 34  1  0
 31 34  1  0
  4 35  1  0
 29 35  1  0
 30 35  1  0
M  END
> <Source_Id>
D03202

> <Synonyms>
Buterizine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buterizine (USAN)

> <Canonical_Smiles>
CCCCc1nc2cc(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)ccc2n1CC

> <MMDid>
32828

> <Molecular_Formula>
C31H38N4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.309646

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1 10  1  0
  2 11  1  0
 10 11  2  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 12 13  1  0
  8 14  1  0
  9 14  2  0
 10 14  1  0
 13 15  2  0
  9 16  1  0
 11 16  1  0
M  CHG  2  14   1  17  -1
M  END
> <Source_Id>
D03206

> <Synonyms>
Alagebrium chloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alagebrium chloride (USAN)

> <Canonical_Smiles>
[Cl-].Cc1sc[n+](CC(=O)c2ccccc2)c1C

> <MMDid>
32829

> <Molecular_Formula>
C13H14ClNOS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.04846271

$$$$

  SciTegic01210910592D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
  4 20  1  0
 10 21  1  0
 14 21  1  0
 15 21  2  0
 22 14  1  1
 16 22  1  0
 19 22  1  0
 23 17  1  1
 20 23  1  0
 16 24  1  0
 17 25  1  0
 24 25  1  0
 11 26  1  0
 15 27  1  0
 26 27  2  0
 23 28  1  0
  5 30  1  0
  6 30  1  0
 18 30  1  0
 29 30  1  0
 24 31  1  1
 29 32  2  0
 18 33  1  0
 28 33  2  0
 25 34  1  1
 28 35  1  0
 29 36  1  0
  7 37  1  0
 12 37  1  0
  8 38  1  0
 26 38  1  0
 13 39  1  0
 27 39  1  0
M  END
> <Source_Id>
D03208

> <Synonyms>
Aliskiren (USAN/INN)
 Rasilez (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aliskiren (USAN/INN)

> <Canonical_Smiles>
COCCCOc1cc(C[C@H](C[C@@H](N)[C@H](O)C[C@H](C(C)C)C(=NCC(C)(C)C(=N)O)O)C(C)C)ccc1OC

> <MMDid>
32830

> <Molecular_Formula>
C30H53N3O6

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.393437

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
  5 17  2  0
  6 18  2  0
  7 19  2  0
 17 19  1  0
  8 20  2  0
 18 20  1  0
  9 21  1  0
 17 22  1  0
 18 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 22 25  2  0
 19 26  1  0
 20 26  1  0
 13 27  1  0
 14 27  1  0
 15 27  1  0
 21 28  2  0
 16 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D03209

> <Synonyms>
Amustaline dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amustaline dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.ClCCN(CCCl)CCOC(=O)CCN=C1c2ccccc2Nc3ccccc13

> <MMDid>
32831

> <Molecular_Formula>
C22H27Cl4N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.08573784

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  1  0
  7  9  2  0
 11 15  1  0
 12 16  1  0
 10 17  2  0
 13 18  1  0
 14 19  1  0
  2 20  1  0
 10 20  1  0
  3 21  1  0
  6 22  2  0
  7 22  1  0
 11 23  1  0
 12 23  1  0
  8 24  2  0
  9 24  1  0
 20 25  2  0
 21 25  1  0
 22 26  1  0
 23 26  1  0
 25 27  1  0
  4 28  1  0
 13 28  1  0
 14 28  1  0
 24 29  1  0
 26 30  2  0
 18 31  1  0
 19 31  1  0
 27 31  1  0
 15 32  1  0
 16 32  1  0
 28 32  1  0
 17 33  1  0
 21 33  2  0
 27 34  2  0
 33 35  2  0
  5 36  1  0
 30 36  1  0
M  END
> <Source_Id>
D03210

> <Synonyms>
Ancriviroc (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ancriviroc (USAN/INN)

> <Canonical_Smiles>
CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)ccn(=O)c3C)/c4ccc(Br)cc4

> <MMDid>
32832

> <Molecular_Formula>
C28H37BrN4O3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.2049036

$$$$

  SciTegic01210910592D

 82 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
 12 14  1  0
 13 15  2  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
 19 23  2  0
  7 24  1  0
 29  2  1  1
 27 29  1  0
 30  3  1  1
 31  4  1  1
  8 32  2  0
  9 32  1  0
 10 33  2  0
 11 33  1  0
 12 34  2  0
 13 34  1  0
 32 34  1  0
 18 35  2  0
 19 35  1  0
 33 35  1  0
 16 36  2  0
 17 36  1  0
 14 37  2  0
 15 37  1  0
 20 38  2  0
 21 38  1  0
 25 39  1  0
 28 39  1  0
 22 40  2  0
 23 40  1  0
 26 41  1  0
 42 25  1  1
 26 43  1  0
 30 44  1  0
 31 45  1  0
 29 48  1  0
 47 48  1  0
 36 49  1  0
 46 50  1  0
 49 50  1  0
 37 51  1  0
 41 52  1  0
 42 53  1  0
 43 54  1  0
 46 55  1  0
 47 56  1  1
 44 57  1  0
 45 58  1  0
 41 59  1  1
 51 59  1  0
 44 60  1  0
 52 60  2  0
 45 61  1  1
 55 61  2  0
 46 62  1  0
 53 62  2  0
 54 63  1  0
 56 63  2  0
 28 64  1  0
 42 64  1  0
 57 64  1  0
 27 65  1  0
 47 65  1  0
 58 65  1  0
 30 66  1  0
 31 67  1  0
 38 68  1  0
 39 69  1  1
 43 70  1  1
 48 71  1  1
 49 72  1  1
 50 73  1  1
 51 74  2  0
 52 75  1  0
 53 76  1  0
 54 77  1  1
 55 78  1  0
 56 79  1  0
 57 80  2  0
 58 81  2  0
 24 82  1  0
 40 82  1  0
M  END
> <Source_Id>
D03211

> <Synonyms>
Anidulafungin (USAN)
 Eraxis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anidulafungin (USAN)

> <Canonical_Smiles>
CCCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@@H]4C[C@H](O)[C@@H](O)N=C(O)[C@H]5[C@H](O)[C@H](C)CN5C(=O)[C@H](N=C(O)C(N=C(O)[C@H]6C[C@H](O)CN6C(=O)C(N=C4O)[C@H](C)O)[C@@H](O)[C@H](O)c7ccc(O)cc7)[C@H](C
)O

> <MMDid>
32833

> <Molecular_Formula>
C58H73N7O17

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1139.506298

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  3  0
  7  9  1  0
  8 10  1  0
  5 12  1  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
  6 14  1  0
 16 17  1  0
 16 18  1  0
 15 19  2  0
 15 20  1  0
 18 21  1  1
 17 22  1  0
 13 23  1  1
 19 24  1  0
  3 25  1  0
 21 25  2  0
 11 26  2  0
 15 26  1  0
 14 27  2  0
 19 27  1  0
 14 28  1  0
 20 28  2  0
 11 29  1  0
 20 29  1  0
 22 29  1  1
 16 30  1  1
 17 31  1  1
 21 32  1  0
 23 33  2  0
  2 34  1  0
 23 34  1  0
 18 35  1  0
 22 35  1  0
M  END
> <Source_Id>
D03212

> <Synonyms>
Apadenoson (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apadenoson (USAN)

> <Canonical_Smiles>
CCN=C(O)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)nc(nc23)C#CCC4CCC(CC4)C(=O)OC

> <MMDid>
32834

> <Molecular_Formula>
C23H30N6O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.222684

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  3 14  1  0
 13 15  1  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  1  0
  4 21  1  0
 20 22  1  0
 20 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 22 27  2  0
 14 28  1  0
 16 28  1  0
 21 28  1  0
 15 29  1  0
 17 29  1  0
 25 29  1  0
 18 30  1  0
 23 30  1  0
 27 30  1  0
 21 31  2  0
 24 32  1  0
 25 33  2  0
  1 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D03213

> <Synonyms>
Apixaban (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apixaban (JAN/USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)n2nc(C(=N)O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O

> <MMDid>
32835

> <Molecular_Formula>
C25H25N5O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.190655

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 12  2  0
  5 12  1  0
  9 12  1  0
 13 10  1  1
 11 13  1  0
  8 14  1  0
  6 15  1  0
 14 15  2  0
  7 16  1  0
  8 17  1  0
 14 18  1  0
 16 18  2  0
  9 19  1  0
 10 19  1  0
 15 20  1  0
 17 20  2  0
 17 21  1  0
 11 22  1  0
 16 22  1  0
 13 23  1  0
 18 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D03214

> <Synonyms>
Aplindore fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aplindore fumarate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.OC1=Nc2ccc3OC[C@@H](CNCc4ccccc4)Oc3c2C1

> <MMDid>
32836

> <Molecular_Formula>
C22H22N2O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.142703

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0  2  0  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 19 11  1  1
 15 19  1  0
 18 19  2  0
M  END
> <Source_Id>
D03215

> <Synonyms>
Armodafinil (USAN/INN)
 Nuvigil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Armodafinil (USAN/INN)

> <Canonical_Smiles>
OC(=N)C[S@@](=O)C(c1ccccc1)c2ccccc2

> <MMDid>
32837

> <Molecular_Formula>
C15H15NO2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.08235

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  5  6  2  0
  3  7  2  0
  3  8  1  0
  2  9  1  0
  5 15  1  0
 10 15  2  0
 11 15  1  0
  4 16  1  0
 16 14  1  1
 12 17  2  0
 10 18  1  0
  6 19  1  0
 18 19  2  0
 13 20  1  0
 17 21  1  0
 17 22  1  0
 18 24  1  0
  7 25  1  0
 20 25  2  0
  8 26  2  0
 20 26  1  0
 11 27  1  0
 21 27  2  0
 13 28  1  0
 22 28  2  0
 12 29  1  0
 23 29  2  0
 21 30  1  0
 23 30  1  0
  9 31  1  0
 16 31  1  0
 23 31  1  0
 14 32  1  0
 22 33  1  0
  1 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D03217

> <Synonyms>
Avanafil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Avanafil (USAN/INN)

> <Canonical_Smiles>
COc1ccc(CN=C2NC(=NC=C2C(=NCc3ncccn3)O)N4CCC[C@@H]4CO)cc1Cl

> <MMDid>
32838

> <Molecular_Formula>
C23H26ClN7O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.17856571

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
 10 11  2  0
  9 12  2  0
  5 13  1  0
  6 15  2  0
  9 15  1  0
 10 16  1  0
 14 16  2  0
 11 17  1  0
  7 18  2  0
 12 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  8 21  2  0
 18 21  1  0
 18 22  1  0
  1 23  1  0
 22 23  2  0
 13 24  2  0
 15 24  1  0
 19 25  1  0
 20 26  2  0
 25 26  1  0
 22 27  1  0
 16 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D03218

> <Synonyms>
Axitinib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Axitinib (USAN)

> <Canonical_Smiles>
CN=C(O)c1ccccc1Sc2ccc3c(\C=C/c4ccccn4)[nH]nc3c2

> <MMDid>
32839

> <Molecular_Formula>
C22H18N4OS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.120132

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5 12  1  0
  9 12  2  0
  7 13  1  0
 13 11  1  1
  8 14  1  0
 10 14  1  0
  6 15  2  0
  9 15  1  0
 10 16  1  0
 12 16  1  0
 13 16  1  0
  1 17  1  0
  2 17  1  0
 11 17  1  0
 14 18  1  1
 16 19  1  1
  3 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D03219

> <Synonyms>
Axomadol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Axomadol (USAN/INN)

> <Canonical_Smiles>
COc1cccc(c1)[C@@]2(O)C[C@@H](O)CC[C@H]2CN(C)C

> <MMDid>
32840

> <Molecular_Formula>
C16H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.183444

$$$$

  SciTegic01210910592D

 46 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  2  0
 19 14  1  1
 15 20  1  0
 16 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 15 24  2  0
 17 24  1  0
 20 25  1  0
 16 26  2  0
 18 26  1  0
 21 27  1  0
 25 27  2  0
 28 29  1  0
 19 30  1  0
 28 30  1  0
 22 31  1  0
 23 32  1  0
 29 33  1  0
 17 34  1  0
 18 35  1  0
 24 36  1  0
 25 36  1  0
  4 37  1  0
  5 37  1  0
 12 37  1  0
 13 38  1  0
 31 38  1  0
 32 38  1  0
 26 39  1  0
 27 39  1  0
 33 39  1  1
 14 40  1  0
 28 41  1  1
 29 42  1  1
 31 43  2  0
 32 44  2  0
  3 45  1  0
 30 45  1  1
 19 46  1  0
 33 46  1  0
M  END
> <Source_Id>
D03220

> <Synonyms>
Becatecarin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Becatecarin (USAN/INN)

> <Canonical_Smiles>
CCN(CC)CCN1C(=O)c2c(C1=O)c3c4cccc(Cl)c4n([C@H]5O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]5O)c3c6[nH]c7c(Cl)cccc7c26

> <MMDid>
32841

> <Molecular_Formula>
C33H34Cl2N4O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.18045642

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  1 18  1  0
  7 18  2  0
 13 19  2  0
 14 19  1  0
 13 20  1  0
 15 20  2  0
 14 21  2  0
 15 21  1  0
  8 22  2  0
 18 22  1  0
 16 23  2  0
 22 23  1  0
 17 24  2  0
 23 24  1  0
 16 25  1  0
  2 27  1  0
  3 27  1  0
 19 27  1  0
 26 27  1  0
 20 28  1  0
 21 29  1  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 29 33  1  0
 29 34  1  0
 29 35  1  0
 17 36  1  0
 25 36  2  0
  4 37  1  0
 24 37  1  0
 26 37  1  0
  9 38  1  0
 10 38  1  0
 25 38  1  0
 26 39  2  0
 11 40  1  0
 12 40  1  0
M  END
> <Source_Id>
D03221

> <Synonyms>
Befetupitant (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Befetupitant (USAN/INN)

> <Canonical_Smiles>
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc3C)N4CCOCC4

> <MMDid>
32842

> <Molecular_Formula>
C29H29F6N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.2163962

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  2 14  1  0
  3 14  1  0
  9 15  1  0
  7 16  2  0
 15 16  1  0
 12 17  1  0
 15 17  2  0
 13 18  1  0
 11 19  1  0
 18 19  2  0
  8 20  2  0
 16 20  1  0
 11 21  2  0
 17 22  1  0
 21 22  1  0
 18 23  1  0
  4 25  1  0
 19 25  1  0
 24 25  1  0
 10 26  1  0
 14 26  1  0
 20 27  1  0
 22 27  2  0
 12 28  1  0
 21 28  1  0
 23 28  1  0
 23 29  2  0
 24 30  2  0
 25 31  1  1
 13 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D03225

> <Synonyms>
Belotecan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Belotecan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCNC(C)C)c5ccccc5nc34)C2=O

> <MMDid>
32843

> <Molecular_Formula>
C25H28ClN3O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.17683471

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  1
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 11 20  1  1
  4 21  1  0
 11 21  1  0
  3 22  1  0
 12 22  1  0
 10 23  1  1
 12 23  1  1
M  END
> <Source_Id>
D03226

> <Synonyms>
Lactose (JP15)
 Lactose monohydrate (NF)
 Lactose (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lactose (JP15)

> <Canonical_Smiles>
O.OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
32844

> <Molecular_Formula>
C12H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.12678

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  2  0
 18 20  2  0
 19 21  2  0
  8 26  1  0
 12 26  1  0
 24 26  1  0
  9 27  1  0
 13 27  1  0
 25 27  1  0
 14 28  2  0
 15 28  1  0
 16 29  2  0
 17 29  1  0
 18 30  1  0
 22 30  2  0
 19 31  1  0
 23 31  2  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 32 34  2  0
 23 35  1  0
 33 35  2  0
 28 36  1  0
 32 37  1  0
 33 38  1  0
 36 39  2  0
 37 39  1  0
 36 40  1  0
 38 40  2  0
 37 41  2  0
 38 41  1  0
 34 42  1  0
 35 43  1  0
  5 44  1  0
 29 44  1  0
 24 45  1  0
 30 45  1  0
 25 46  1  0
 31 46  1  0
M  END
> <Source_Id>
D03227

> <Synonyms>
Bemotrizinol (USAN/INN)
 Tinosorb S (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bemotrizinol (USAN/INN)

> <Canonical_Smiles>
CCCCC(CC)COc1ccc(c(O)c1)c2nc(nc(n2)c3ccc(OCC(CC)CCCC)cc3O)c4ccc(OC)cc4

> <MMDid>
32845

> <Molecular_Formula>
C38H49N3O5

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.367222

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  8 10  1  0
  7 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  2  0
 13 14  1  0
  8 15  2  0
  9 16  1  0
  9 17  2  0
M  END
> <Source_Id>
D03233

> <Synonyms>
Acitazanolast hydrate (JAN)
 Zepelin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acitazanolast hydrate (JAN)

> <Canonical_Smiles>
O.OC(=O)C(=O)Nc1cccc(c1)c2nn[nH]n2

> <MMDid>
32846

> <Molecular_Formula>
C9H9N5O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.065455

$$$$

  SciTegic01210910592D

 41 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  2  0
  5  8  1  0
  7  9  1  0
  7 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  7 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 19 23  1  0
 21 23  1  0
 22 23  2  0
 21 24  1  0
 20 25  2  0
 22 25  1  0
 24 26  1  0
 24 33  1  0
 27 33  1  0
 28 33  1  0
 29 33  2  0
 24 34  1  0
 30 34  1  0
 31 34  1  0
 32 34  2  0
M  CHG  4  10  -1  11  -1  35   1  36   1
M  END
> <Source_Id>
D03234

> <Synonyms>
Sodium risedronate hydrate (JAN)
 Sodium risedronate tetrahydrate
 Actonel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium risedronate hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.[Na+].[Na+].OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O.OC(Cc2cccnc2)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
32847

> <Molecular_Formula>
C14H30N2Na2O19P4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.018871

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  2  5  1  0
  6  8  2  0
  7  9  1  0
  4 10  1  0
  6 12  1  0
  7 12  1  0
  8 13  1  0
 11 13  2  0
 11 14  1  0
 12 14  2  0
  9 15  1  0
 14 15  1  0
 10 17  1  0
 15 17  1  1
  3 18  1  0
  5 18  1  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 16 20  1  0
 21 24  3  0
 22 25  1  0
 26 28  2  0
 27 29  1  0
 24 30  1  0
 26 32  1  0
 27 32  1  0
 28 33  1  0
 31 33  2  0
 31 34  1  0
 32 34  2  0
 29 35  1  0
 34 35  1  0
 30 37  1  0
 35 37  1  1
 23 38  1  0
 25 38  1  0
 36 38  1  0
 36 39  2  0
 33 40  1  0
 36 40  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 41 45  1  1
 42 46  1  1
 43 47  2  0
 43 48  1  0
 44 49  2  0
 44 50  1  0
M  END
> <Source_Id>
D03239

> <Synonyms>
Ladostigil tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ladostigil tartrate (USAN)

> <Canonical_Smiles>
CCN(C)C(=O)Oc1ccc2CC[C@H](NCC#C)c2c1.CCN(C)C(=O)Oc3ccc4CC[C@H](NCC#C)c4c3.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32848

> <Molecular_Formula>
C36H46N4O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.321396

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  8  2  0
  5  8  1  0
  3  9  2  0
  6  9  1  0
  7  9  1  0
  4 10  1  0
  5 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
  6 14  2  0
  7 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  2  0
 13 19  2  0
M  END
> <Source_Id>
D03241

> <Synonyms>
Nitecapone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitecapone (INN)

> <Canonical_Smiles>
CC(=O)C(=Cc1cc(O)c(O)c(c1)N(=O)=O)C(=O)C

> <MMDid>
32849

> <Molecular_Formula>
C12H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.058639

$$$$

  SciTegic01210910592D

 23 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  4 10  1  0
  3 11  1  0
  4 11  1  0
M  CHG  4   7  -1   8  -1  12   1  13   1
M  END
> <Source_Id>
D03243

> <Synonyms>
Sodium borate (JP15/NF)
 Sodium borate decahydrate
 Sodium borate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium borate (JP15/NF)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-]B(OB=O)OB([O-])OB=O

> <MMDid>
32850

> <Molecular_Formula>
B4H20Na2O17

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
4

> <C_Count>
0

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.101343

$$$$

  SciTegic01210910592D

 92 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 Co  0  1
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  0
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  6  75   1  77  -1  78  -1  79  -1  91  -1  92   3
M  END
> <Source_Id>
D03246

> <Synonyms>
Mecobalamin (JP15/USAN)
 Adestolmin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mecobalamin (JP15/USAN)

> <Canonical_Smiles>
[CH3-].[Co+3].CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)OC6C(O)
[C@@H](O[C@@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
32851

> <Molecular_Formula>
C63H91CoN13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1343.5878092

$$$$

  SciTegic01210910592D

 49 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  1  0
 13 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 19 26  1  0
 20 26  2  0
 19 27  1  0
 21 27  2  0
 20 28  1  0
 22 28  2  0
 21 29  1  0
 23 29  2  0
 15 30  1  0
 16 31  1  0
 30 31  1  0
 17 32  1  0
 18 33  1  0
 32 33  1  0
 22 34  1  0
 23 35  1  0
 26 36  1  0
 34 36  2  0
 27 37  1  0
 35 37  2  0
  1 38  1  0
  2 38  1  0
  3 38  1  0
 24 38  1  0
  4 39  1  0
  5 39  1  0
  6 39  1  0
 25 39  1  0
  7 40  1  0
  8 40  1  0
 24 40  1  0
 28 40  1  0
  9 41  1  0
 10 41  1  0
 25 41  1  0
 29 41  1  0
 30 42  2  0
 31 43  2  0
 32 44  2  0
 33 45  2  0
 34 46  1  0
 42 46  1  0
 43 46  1  0
 35 47  1  0
 44 47  1  0
 45 47  1  0
 36 48  1  0
 37 49  1  0
M  END
> <Source_Id>
D03249

> <Synonyms>
Bisoctrizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisoctrizole (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(c2O)n3nc4ccccc4n3)C(C)(C)CC(C)(C)C)c(O)c(c1)n5nc6ccccc6n5

> <MMDid>
32852

> <Molecular_Formula>
C41H50N6O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.399524

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  4 10  1  0
 15 17  1  0
 16 17  2  0
 11 18  2  0
 12 19  2  0
 12 20  1  0
 13 21  2  0
 18 21  1  0
 14 22  2  0
 19 22  1  0
 14 23  1  0
 20 23  2  0
 11 24  1  0
 13 25  1  0
 24 25  2  0
 17 26  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 15 29  3  0
 16 30  1  0
 21 30  1  0
 22 31  1  0
 26 31  2  0
  1 32  1  0
  6 32  1  0
  7 32  1  0
  5 33  1  0
  8 33  1  0
  9 33  1  0
  2 34  1  0
 23 34  1  0
  3 35  1  0
 24 35  1  0
 10 36  1  0
 25 36  1  0
M  END
> <Source_Id>
D03252

> <Synonyms>
Bosutinib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bosutinib (USAN)

> <Canonical_Smiles>
COc1cc(N=C2C(=CNc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

> <MMDid>
32853

> <Molecular_Formula>
C26H29Cl2N5O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.16474542

$$$$

  SciTegic01210910592D

 48 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
 10 11  1  0
  1 20  1  0
  2 20  1  0
 14 20  1  0
  3 21  1  0
  4 22  2  0
  5 22  1  0
 12 22  1  0
 16 23  1  0
 18 23  2  0
  6 24  2  0
  7 24  1  0
  8 25  1  0
 13 25  2  0
 26 10  1  1
 27 12  1  1
 15 28  1  0
 27 28  1  0
  9 29  1  0
 13 30  1  0
 29 30  2  0
 17 31  1  0
 26 31  1  0
 26 32  1  0
 21 34  2  0
 23 34  1  0
 27 35  1  0
 33 35  2  0
 14 36  1  0
 15 36  1  0
 28 37  1  1
 33 38  1  0
 11 41  1  0
 32 41  1  1
 16 42  1  0
 24 42  1  0
 17 43  1  0
 32 43  1  0
 19 44  1  0
 29 44  1  0
 19 45  1  0
 30 45  1  0
 31 46  1  1
 33 46  1  0
 18 47  1  0
 21 47  1  0
 25 48  1  0
 36 48  1  0
 39 48  2  0
 40 48  2  0
M  END
> <Source_Id>
D03253

> <Synonyms>
Brecanavir (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brecanavir (USAN)

> <Canonical_Smiles>
CC(C)CN(C[C@H](O)[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)N=C(O)O[C@@H]3CO[C@@H]4OCC[C@H]34)S(=O)(=O)c5ccc6OCOc6c5

> <MMDid>
32854

> <Molecular_Formula>
C33H41N3O10S2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.223339

$$$$

  SciTegic01210910592D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
  1  2  2  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  2  0
  8 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 21 22  2  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 22 27  1  0
 24 29  1  0
 28 29  2  0
 25 30  2  0
 28 30  1  0
 26 31  2  0
 27 32  2  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 30 38  1  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 41 42  2  0
 43 44  2  0
 43 45  1  0
 41 46  1  0
 42 47  1  0
 44 49  1  0
 48 49  2  0
 45 50  2  0
 48 50  1  0
 46 51  2  0
 47 52  2  0
 51 52  1  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
 50 58  1  0
 52 58  1  0
 53 59  2  0
 53 60  1  0
M  CHG  4  20  -1  40  -1  60  -1  61   3
M  END
> <Source_Id>
D03254

> <Synonyms>
Flufenamate aluminum (JAN)
 Flufenamic acid aluminum
 Opyrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flufenamate aluminum (JAN)

> <Canonical_Smiles>
[Al+3].[O-]C(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F.[O-]C(=O)c3ccccc3Nc4cccc(c4)C(F)(F)F.[O-]C(=O)c5ccccc5Nc6cccc(c6)C(F)(F)F

> <MMDid>
32855

> <Molecular_Formula>
C42H27AlF9N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
6

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.15715424

$$$$

  SciTegic01210910592D

 67 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  7  1  0
  8  9  1  0
  1 10  1  0
  2 10  1  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  1
  9 16  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 24 25  1  0
 17 26  1  0
 18 26  1  0
 22 26  1  0
 24 26  1  0
 21 27  1  0
 25 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  1
 25 32  1  0
 35 36  1  0
 35 37  1  0
 36 39  1  0
 40 41  1  0
 33 42  1  0
 34 42  1  0
 38 42  1  0
 40 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 39 45  2  0
 39 46  1  0
 40 47  1  1
 41 48  1  0
 51 52  1  0
 51 53  1  0
 52 55  1  0
 56 57  1  0
 49 58  1  0
 50 58  1  0
 54 58  1  0
 56 58  1  0
 53 59  1  0
 57 59  2  0
 54 60  1  0
 55 61  2  0
 55 62  1  0
 56 63  1  1
 57 64  1  0
M  CHG  6  14  -1  16  -1  30  -1  32  -1  65   2  66   2
M  END
> <Source_Id>
D03255

> <Synonyms>
Calcium hopantenate hydrate (JAN)
 Hopate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium hopantenate hydrate (JAN)

> <Canonical_Smiles>
O.[Ca+2].[Ca+2].CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)[O-])[O-].CC(C)(CO)[C@H](O)C(=NCCCC(=O)[O-])[O-]

> <MMDid>
32856

> <Molecular_Formula>
C40H74Ca2N4O21

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
2

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.4097434

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  4  8  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
  9 15  1  1
 14 16  2  0
  5 17  2  0
 10 17  1  0
 11 18  1  0
 14 18  1  0
 12 19  2  0
 14 19  1  0
  5 20  1  0
  6 20  1  0
 11 20  1  0
  3 21  1  0
 12 22  1  0
 13 23  2  0
  4 24  1  0
 13 24  1  0
  6 25  1  0
  8 25  1  0
M  END
> <Source_Id>
D03256

> <Synonyms>
Valganciclovir hydrochloride (JAN/USAN)
 Valcyte (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valganciclovir hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CC(C)[C@@H](N)C(=O)OCC(CO)OCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
32857

> <Molecular_Formula>
C14H23ClN6O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.14184671

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  9 10  2  0
 11 13  1  0
 12 14  1  0
  4 16  1  0
  9 17  1  0
 15 17  2  0
 15 18  1  0
 10 19  1  0
 18 19  2  0
  8 20  1  0
 16 21  2  0
 18 22  1  0
 21 23  1  0
 16 24  1  0
 20 24  2  0
 22 25  2  0
 23 25  1  0
 22 26  1  0
  6 27  1  0
 11 27  1  0
 12 27  1  0
 13 28  1  0
 14 28  1  0
 20 29  1  0
 21 29  1  0
 26 29  1  0
 23 30  2  0
  7 33  1  0
 19 33  1  0
 17 34  1  0
 28 34  1  0
 31 34  2  0
 32 34  2  0
M  END
> <Source_Id>
D03260

> <Synonyms>
Vardenafil hydrochloride hydrate (JAN)
 Levitra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vardenafil hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.O.O.Cl.CCCc1nc(C)c2C(=O)N=C(Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4

> <MMDid>
32858

> <Molecular_Formula>
C23H39ClN6O7S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.22894771

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  4 10  2  0
  5 11  2  0
  8 14  1  0
 12 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  1  0
  6 17  2  0
  7 18  2  0
  1 20  1  0
  2 20  1  0
  9 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  1  0
  3 22  1  0
 14 22  1  0
 16 22  1  0
 19 23  2  0
 21 24  1  0
 15 25  1  0
 19 25  1  0
 10 26  1  0
 17 26  1  0
 11 27  1  0
 18 27  1  0
M  END
> <Source_Id>
D03264

> <Synonyms>
Mazaticol hydrochloride hydrate (JAN)
 Mazaticol hydrochloride
 Pentona (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mazaticol hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c3cccs3)c4cccs4

> <MMDid>
32859

> <Molecular_Formula>
C21H30ClNO4S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.13047871

$$$$

  SciTegic01210910592D

 29 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
M  CHG  8   8  -1  10  -1  12  -1  21  -1  23  -1  25  -1  27   2  28   2
M  CHG  1  29   2
M  END
> <Source_Id>
D03265

> <Synonyms>
Magnesium citrate (JAN/USP)
 Tectlol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium citrate (JAN/USP)

> <Canonical_Smiles>
[Mg+2].[Mg+2].[Mg+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
32860

> <Molecular_Formula>
C12H10Mg3O14

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
3

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.720464

$$$$

  SciTegic01210910592D

 94 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  1 29  1  0
  2 29  1  0
 19 29  1  0
 11 30  2  0
 12 30  1  0
 20 30  1  0
 21 31  1  0
 23 31  2  0
 22 32  1  0
 24 32  2  0
 13 33  2  0
 14 33  1  0
  7 34  2  0
 31 34  1  0
  8 35  2  0
 34 35  1  0
 15 36  1  0
  9 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 27 42  1  0
 10 43  1  0
 25 44  1  0
 16 45  1  0
 26 46  1  0
 39 47  1  0
 36 48  1  0
 38 49  1  0
 40 50  1  0
 41 51  1  0
 42 52  1  0
 43 53  1  0
 37 54  1  0
 44 56  2  0
 55 57  2  0
 55 58  1  0
 24 59  1  0
 28 59  2  0
 17 60  1  0
 55 60  1  0
 23 61  1  0
 35 61  1  0
 25 62  1  0
 53 62  2  0
 26 63  1  0
 47 63  2  0
 28 64  1  0
 32 64  1  0
 36 65  1  0
 45 65  2  0
 38 66  1  0
 46 66  2  0
 37 67  1  0
 49 67  2  0
 39 68  1  0
 52 68  2  0
 40 69  1  0
 51 69  2  0
 41 70  1  0
 48 70  2  0
 42 71  1  0
 50 71  2  0
 18 72  1  0
 43 72  1  0
 54 72  1  0
 27 73  1  0
 33 74  1  0
 44 75  1  0
 45 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  1  0
 52 83  1  0
 53 84  1  0
 54 85  2  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
M  END
> <Source_Id>
D03267

> <Synonyms>
Gonadorelin diacetate (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gonadorelin diacetate (JP15)

> <Canonical_Smiles>
O.CC(C)CC(N=C(O)CN=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NCC(=N)O)O)O.CC(=O)O.CC(=O)O

> <MMDid>
32861

> <Molecular_Formula>
C59H85N17O18

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
17

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1319.625853

$$$$

  SciTegic01210910592D

 46 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 I   0  5
  1  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 22 24  2  0
 23 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
  4 32  1  0
 29 32  2  0
  5 33  1  0
 30 33  2  0
  6 34  1  0
 31 34  2  0
 22 35  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 35 38  2  0
 26 39  1  0
 32 39  1  0
 36 39  2  0
 27 40  1  0
 33 40  1  0
 37 40  2  0
 28 41  1  0
 34 41  1  0
 38 41  1  0
 29 42  1  0
 36 42  1  0
 30 43  1  0
 37 43  1  0
 31 44  1  0
 38 44  1  0
M  CHG  4  39   1  40   1  45  -1  46  -1
M  END
> <Source_Id>
D03268

> <Synonyms>
Platonin (JAN)
 Platonin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Platonin (JAN)

> <Canonical_Smiles>
[I-].[I-].CCCCCCCN1C(=CSC1=C(C=Cc2scc(C)[n+]2CCCCCCC)C=Cc3scc(C)[n+]3CCCCCCC)C

> <MMDid>
32862

> <Molecular_Formula>
C38H61I2N3S3

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.211696

$$$$

  SciTegic01210910592D

102109  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  1
 12  5  1  1
 13  6  1  1
 14  7  1  1
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
  8 29  1  0
 15 29  1  0
  9 30  1  0
 17 30  1  0
 10 31  1  0
 16 31  1  0
 11 32  1  0
 19 32  1  0
 12 33  1  0
 18 33  1  0
 13 34  1  0
 21 34  1  0
 14 35  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
 15 50  1  1
 16 51  1  1
 17 52  1  1
 18 53  1  1
 19 54  1  1
 20 55  1  1
 21 56  1  1
 22 57  1  1
 23 58  1  1
 24 59  1  1
 25 60  1  1
 26 61  1  1
 27 62  1  1
 28 63  1  1
  8 64  1  0
 36 64  1  1
 10 65  1  0
 37 65  1  1
  9 66  1  0
 38 66  1  1
 12 67  1  0
 39 67  1  1
 11 68  1  0
 40 68  1  1
 14 69  1  0
 41 69  1  1
 13 70  1  0
 42 70  1  1
 29 71  1  1
 37 71  1  0
 30 72  1  1
 36 72  1  0
 31 73  1  1
 39 73  1  0
 32 74  1  1
 38 74  1  0
 33 75  1  1
 41 75  1  0
 34 76  1  1
 40 76  1  0
 35 77  1  1
 42 77  1  0
 78 79  1  0
 79 80  1  0
 81 82  1  0
 80 83  1  0
 81 84  2  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 89 90  2  0
 86 92  1  0
 89 92  1  0
 93 87  1  1
 94 90  1  1
 93 94  1  0
 91 95  1  0
 93 95  1  0
 91 96  1  0
 94 96  1  0
 88 97  1  0
 92 98  1  1
 95 99  2  0
 96100  1  1
 97101  2  0
 97102  1  0
M  END
> <Source_Id>
D03269

> <Synonyms>
Dinoprostone betadex (JAN)
 Prostamon E (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dinoprostone betadex (JAN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(=O)O.OC[C@@H]2O[C@H]3O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]4CO)O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]5CO)O[C@@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H
]6CO)O[C@@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]7CO)O[C@@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]8CO)O[C@@H]9[C@@H](O)[C@H](O)[C@@H](O[C@H]9CO)O[C@@H]2[C@@H](O)[C@@H]3O

> <MMDid>
32863

> <Molecular_Formula>
C62H102O40

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
0

> <O_Count>
40

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1486.59475

$$$$

  SciTegic01210910592D

 14  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 O   0  6
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 Si  0  0
M  CHG  8   1   2   2   2   4  -2   5  -2   6  -2   7  -2   8  -2   9  -2
M  CHG  2  10  -2  11  -2
M  END
> <Source_Id>
D03271

> <Synonyms>
Magnesium trisilicate (USP)
 Trimax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium trisilicate (USP)

> <Canonical_Smiles>
O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Mg+2].[Mg+2].[Si+4].[Si+4].[Si+4]

> <MMDid>
32864

> <Molecular_Formula>
H2Mg2O9Si3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
2

> <Al_Count>
0

> <Si_Count>
3

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.709602

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
 10 11  2  0
 10 12  1  0
  6 13  2  0
 10 14  1  0
 13 14  1  0
  1 15  1  0
  4 15  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D03272

> <Synonyms>
Adrenochrome monoaminoguanidine mesilate hydrate (JAN)
 Adrenochrome monoguanylhydrazone methanesulfonate monohydrate
 S adcar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adrenochrome monoaminoguanidine mesilate hydrate (JAN)

> <Canonical_Smiles>
O.CN1CC(O)C2=C\C(=N\NC(=N)N)\C(=O)C=C12.CS(=O)(=O)O

> <MMDid>
32865

> <Molecular_Formula>
C11H19N5O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.105606

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  6  1  0
  4  7  1  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  2   8   1  11  -1
M  END
> <Source_Id>
D03273

> <Synonyms>
Carnitine chloride (JAN)
 dl-Carnitine hydrochloride
 Entomin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carnitine chloride (JAN)

> <Canonical_Smiles>
Cl.C[N+](C)(C)CC(O)CC(=O)[O-]

> <MMDid>
32866

> <Molecular_Formula>
C7H16ClNO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.08187171

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  5 10  1  0
  5 11  1  0
  8 13  1  0
 12 13  2  0
  6 14  2  0
 12 15  1  0
  7 16  2  0
 14 16  1  0
  9 17  1  0
 15 17  2  0
 13 18  1  0
  1 19  1  0
  2 19  1  0
 10 19  1  0
 11 20  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 26 28  1  0
 27 29  2  0
 26 30  2  0
 27 30  1  0
 28 31  2  0
 29 31  1  0
 24 32  2  0
 25 33  2  0
 32 33  1  0
 30 34  1  0
 32 34  1  0
 33 35  1  0
 31 36  1  0
 34 37  2  0
 35 38  2  0
 35 39  1  0
M  END
> <Source_Id>
D03274

> <Synonyms>
Chlorpromazine hibenzate (JAN)
 Contomin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorpromazine hibenzate (JAN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13.OC(=O)c4ccccc4C(=O)c5ccc(O)cc5

> <MMDid>
32867

> <Molecular_Formula>
C31H29ClN2O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.15365671

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  3 15  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  2  0
 16 18  1  0
 13 19  2  0
 17 19  1  0
  4 20  1  0
  5 20  1  0
 15 20  1  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
 18 22  1  0
 19 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 27 29  1  0
 28 30  2  0
 27 31  2  0
 28 31  1  0
 29 32  2  0
 30 32  1  0
 25 33  2  0
 26 34  2  0
 33 34  1  0
 31 35  1  0
 33 35  1  0
 34 36  1  0
 32 37  1  0
 35 38  2  0
 36 39  2  0
 36 40  1  0
M  END
> <Source_Id>
D03276

> <Synonyms>
Profenamine hibenzate (JAN)
 Parkin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Profenamine hibenzate (JAN)

> <Canonical_Smiles>
CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13.OC(=O)c4ccccc4C(=O)c5ccc(O)cc5

> <MMDid>
32868

> <Molecular_Formula>
C33H34N2O4S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.223929

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 17  1  0
  7 18  1  0
 11 18  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  CHG  1  16   1
M  END
> <Source_Id>
D03277

> <Synonyms>
Thiamine nitrate (JP15)
 Thiamine mononitrate (USP)
 Vitanon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamine nitrate (JP15)

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCO)c2C)C(=N)N1.ON(=O)=O

> <MMDid>
32869

> <Molecular_Formula>
C12H18N5O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
328.1085

$$$$

  SciTegic01210910592D

 20 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  2  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  3  11  -1  12  -1  17   2
M  END
> <Source_Id>
D03281

> <Synonyms>
Pyridoxal calcium phosphate (JAN)
 Aderoxal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyridoxal calcium phosphate (JAN)

> <Canonical_Smiles>
O.O.O.[Ca+2].Cc1ncc(COP(=O)(O)[O-])c(C=O)c1[O-]

> <MMDid>
32870

> <Molecular_Formula>
C8H14CaNO9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.0032122

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  1  0
  4  7  1  0
  2 11  1  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
  5 14  1  0
 11 14  2  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 12 17  2  0
 12 18  1  0
 15 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  1  0
  6 20  1  0
 10 21  2  0
  7 22  1  0
 14 23  1  0
 22 23  1  0
M  END
> <Source_Id>
D03286

> <Synonyms>
Prosultiamine (JAN/INN)
 Alinamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prosultiamine (JAN/INN)

> <Canonical_Smiles>
CCCSS\C(=C(/C)\N(CC1=CN=C(C)NC1=N)C=O)\CCO

> <MMDid>
32871

> <Molecular_Formula>
C15H24N4O2S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.134068

$$$$

  SciTegic01210910592D

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  2  0
  1  3  2  0
M  CHG  3   2  -1   3  -1   4   2
M  END
> <Source_Id>
D03288

> <Synonyms>
Calcium carbimide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium carbimide (INN)

> <Canonical_Smiles>
[Ca+2].[N-]=C=[N-]

> <MMDid>
32872

> <Molecular_Formula>
CCaN2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
79.9687392

$$$$

  SciTegic01210910592D

 61 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
 24 26  2  0
 25 27  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 21 33  1  0
 32 33  1  0
 28 34  2  0
 29 35  2  0
 30 36  2  0
 34 36  1  0
 31 37  2  0
 35 37  1  0
 22 38  1  0
 23 38  1  0
 33 38  1  0
 32 39  1  0
 34 39  1  0
 35 39  1  0
 36 40  1  0
 37 40  1  0
 41 43  2  0
 42 44  2  0
 41 48  1  0
 45 48  1  0
 46 48  2  0
 42 49  1  0
 45 49  1  0
 47 49  2  0
 46 50  1  0
 47 51  1  0
 43 52  1  0
 50 52  2  0
 44 53  1  0
 51 53  2  0
 50 54  1  0
 51 55  1  0
 52 56  1  0
 53 57  1  0
 54 58  2  0
 54 59  1  0
 55 60  2  0
 55 61  1  0
M  END
> <Source_Id>
D03290

> <Synonyms>
Promethazine methylenedisalicylate (JAN)
 Pyrethia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Promethazine methylenedisalicylate (JAN)

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccccc13)N(C)C.CC(CN4c5ccccc5Sc6ccccc46)N(C)C.OC(=O)c7cc(Cc8ccc(O)c(c8)C(=O)O)ccc7O

> <MMDid>
32873

> <Molecular_Formula>
C49H52N4O6S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.332828

$$$$

  SciTegic01210910592D

 31 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 12  1  0
  4 13  1  0
  9 14  2  0
 10 14  1  0
  7 15  1  0
 12 15  2  0
 14 16  1  0
 16 19  2  0
  9 20  1  0
 13 20  2  0
 13 21  1  0
 16 21  1  0
 10 22  1  0
 11 22  1  0
 12 22  1  0
 11 23  2  0
 17 24  2  0
 18 25  2  0
  5 26  1  0
 17 26  1  0
  6 27  1  0
 18 27  1  0
  8 28  1  0
 17 28  1  0
 15 29  1  0
 18 29  1  0
M  END
> <Source_Id>
D03292

> <Synonyms>
Cetotiamine hydrochloride hydrate (JAN)
 Dicethiamine hydrochloride hydrate
 Dicetamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetotiamine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CCOC(=O)OCC\C(=C(\C)/N(CC1=CN=C(C)NC1=N)C=O)\SC(=O)OCC

> <MMDid>
32874

> <Molecular_Formula>
C18H29ClN4O7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.14454971

$$$$

  SciTegic01210910592D

 56 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  5 13  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 10 15  2  0
 12 15  1  0
  7 16  1  0
 14 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
 17 20  2  0
  6 21  1  0
 10 21  1  0
 16 21  2  0
  1 22  1  0
 17 22  1  0
  2 23  1  0
 20 23  1  0
 11 24  1  0
 18 24  1  0
 11 25  1  0
 19 25  1  0
 28 29  2  0
 30 31  1  0
 28 37  1  0
 32 37  2  0
 30 38  1  0
 33 38  2  0
 34 39  2  0
 38 39  1  0
 35 40  2  0
 37 40  1  0
 32 41  1  0
 39 41  1  0
 29 42  1  0
 33 43  1  0
 34 44  1  0
 43 44  2  0
 40 45  1  0
 42 45  2  0
 31 46  1  0
 35 46  1  0
 41 46  2  0
 26 47  1  0
 42 47  1  0
 27 48  1  0
 45 48  1  0
 36 49  1  0
 43 49  1  0
 36 50  1  0
 44 50  1  0
 51 55  1  0
 52 55  1  0
 53 55  2  0
 54 55  2  0
M  CHG  4  21   1  46   1  51  -1  52  -1
M  END
> <Source_Id>
D03293

> <Synonyms>
Berberine sulfate hydrate (JAN)
 Erben (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Berberine sulfate hydrate (JAN)

> <Canonical_Smiles>
O.COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC.COc6ccc7cc8c9cc%10OCOc%10cc9CC[n+]8cc7c6OC.[O-]S(=O)(=O)[O-]

> <MMDid>
32875

> <Molecular_Formula>
C40H38N2O13S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.209464

$$$$

  SciTegic01210910592D

 39 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 26 32  1  1
 27 33  1  1
 28 34  1  1
 29 35  1  1
 30 36  2  0
 30 37  1  0
M  CHG  3  22  -1  37  -1  38   2
M  END
> <Source_Id>
D03294

> <Synonyms>
Calcium glubionate (USAN/INN)
 Neo-calglucon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium glubionate (USAN/INN)

> <Canonical_Smiles>
O.[Ca+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
32876

> <Molecular_Formula>
C18H34CaO20

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.1269412

$$$$

  SciTegic01210910592D

 51 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 27  1  0
 28 26  1  1
 28 29  1  0
 29 30  1  0
 31 32  1  0
 30 33  1  0
 27 34  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 32 43  1  1
 33 44  1  1
 35 45  2  0
 35 46  1  0
 28 47  1  0
 36 47  1  0
 34 48  1  1
 36 48  1  1
M  CHG  3  22  -1  46  -1  49   2
M  END
> <Source_Id>
D03296

> <Synonyms>
Calcium lactobionate (USP)
 Calcium lactobionate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium lactobionate (USP)

> <Canonical_Smiles>
O.O.[Ca+2].OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
32877

> <Molecular_Formula>
C24H46CaO26

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.1903312

$$$$

  SciTegic01210910592D

 19 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
 10 11  1  0
  9 12  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
M  CHG  3   8  -1  16  -1  17   2
M  END
> <Source_Id>
D03298

> <Synonyms>
Calcium levulinate (USP)
 Calcium levulinate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium levulinate (USP)

> <Canonical_Smiles>
O.O.[Ca+2].CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-]

> <MMDid>
32878

> <Molecular_Formula>
C10H18CaO8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.0627612

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  2  0
 11 19  1  0
 10 20  2  0
 12 20  1  0
  5 21  1  0
 15 21  2  0
  6 22  1  0
 16 22  2  0
 19 23  1  0
 20 24  1  0
 23 25  2  0
 24 26  2  0
  9 27  1  0
 17 27  2  0
 10 28  1  0
 18 28  2  0
 17 29  1  0
 23 29  1  0
 18 30  1  0
 24 30  1  0
 11 31  1  0
 13 31  1  0
 15 31  1  0
 12 32  1  0
 14 32  1  0
 16 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  2  0
 14 36  2  0
 21 37  1  0
 22 38  1  0
 37 38  1  0
M  END
> <Source_Id>
D03299

> <Synonyms>
Thiamine disulfide (JAN)
 Allynate F (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamine disulfide (JAN)

> <Canonical_Smiles>
C\C(=C(\CCO)/SS\C(=C(/C)\N(CC1=CN=C(C)NC1=N)C=O)\CCO)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
32879

> <Molecular_Formula>
C24H34N8O4S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.214444

$$$$

  SciTegic01210910592D

 31 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 18 19  1  0
 18 21  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 19 25  1  0
 23 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  0
 23 30  1  0
M  CHG  3  13  -1  15  -1  31   2
M  END
> <Source_Id>
D03300

> <Synonyms>
Calcium pantothenate, racemic (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium pantothenate, racemic (USP)

> <Canonical_Smiles>
[Ca+2].CC(C)(CO)C(O)C(=NCCC(=O)O)O.CC(C)(CO)C(O)C(=NCCC(=O)[O-])[O-]

> <MMDid>
32880

> <Molecular_Formula>
C18H32CaN2O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.1682892

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 12  2  0
 11 13  1  0
  2 17  1  0
  8 18  1  0
 14 18  2  0
 10 19  1  0
 14 19  1  0
 20  9  1  1
 21 11  1  1
 20 21  1  0
 15 22  1  0
 16 23  1  0
  7 24  1  0
 25 20  1  1
 22 25  1  0
 26  3  1  1
 12 26  1  0
 18 26  1  0
 25 26  1  0
 27  4  1  1
 15 27  1  0
 21 27  1  0
 13 28  1  0
 23 28  1  0
 27 28  1  0
 17 29  2  0
 19 30  2  0
 22 31  1  1
 23 32  2  0
 24 33  2  0
 16 34  1  0
 17 34  1  0
 24 35  1  0
 28 35  1  1
M  END
> <Source_Id>
D03301

> <Synonyms>
Prednisolone valerate acetate (JAN)
 PDL
 Spirazon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednisolone valerate acetate (JAN)

> <Canonical_Smiles>
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)COC(=O)C

> <MMDid>
32881

> <Molecular_Formula>
C28H38O7

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.261755

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D03302

> <Synonyms>
Dibasic calcium phosphate, anhydrous (JAN)
 Calcium phosphate, dibasic (USP)
 CalStar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibasic calcium phosphate, anhydrous (JAN)

> <Canonical_Smiles>
[Ca+2].OP(=O)([O-])[O-]

> <MMDid>
32882

> <Molecular_Formula>
CaHO4P

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.9238382

$$$$

  SciTegic01210910592D

 21 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
  6 10  1  0
  7 10  1  0
  8 10  1  0
  9 10  2  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 14 15  2  0
 16 20  1  0
 17 20  1  0
 18 20  1  0
 19 20  2  0
M  CHG  8   1   2   2   2   3   2   4   2   5   2   6  -1   7  -1   8  -1
M  CHG  7  11  -1  12  -1  13  -1  16  -1  17  -1  18  -1  21  -1
M  END
> <Source_Id>
D03303
D03922

> <Synonyms>
Calcium phosphate, tribasic (NF)
Durapatite (USAN)
 Alveograf (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Calcium phosphate, tribasic (NF)

> <Canonical_Smiles>
[OH-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

> <MMDid>
32883

> <Molecular_Formula>
Ca5HO13P3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
5

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.675962

$$$$

  SciTegic01210910592D

 19 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
M  CHG  3  12  -1  14  -1  15   2
M  END
> <Source_Id>
D03307

> <Synonyms>
Calcium saccharate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium saccharate (USP)

> <Canonical_Smiles>
O.O.O.O.[Ca+2].O[C@H]([C@@H](O)[C@H](O)C(=O)[O-])[C@@H](O)C(=O)[O-]

> <MMDid>
32884

> <Molecular_Formula>
C6H16CaO12

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.0267712

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  1  0
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   6  -1
M  END
> <Source_Id>
D03309

> <Synonyms>
Calcium silicate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium silicate (NF)

> <Canonical_Smiles>
[Ca+2].[Ca+2].[O-][Si]([O-])([O-])[O-]

> <MMDid>
32885

> <Molecular_Formula>
Ca2O4Si

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
2

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.8817694

$$$$

  SciTegic01210910592D

 41 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  3  20  -1  40  -1  41   2
M  END
> <Source_Id>
D03310

> <Synonyms>
Calcium stearate (JP15/NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium stearate (JP15/NF)

> <Canonical_Smiles>
[Ca+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
32886

> <Molecular_Formula>
C36H70CaO4

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.4900012

$$$$

  SciTegic01210910592D

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D03315

> <Synonyms>
Calcium undecylenate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium undecylenate (USP)

> <Canonical_Smiles>
[Ca+2].[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C

> <MMDid>
32887

> <Molecular_Formula>
C22H38CaO4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.2396012

$$$$

  SciTegic01210910592D

 32 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 12 17  2  0
  2 18  1  0
 13 18  2  0
  3 19  1  0
  4 19  1  0
  9 19  1  0
  5 20  1  0
  7 20  1  0
 10 20  1  0
  6 21  1  0
  8 21  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
M  CHG  5  22  -1  23  -1  25  -1  30   2  31   1
M  END
> <Source_Id>
D03316

> <Synonyms>
Caldiamide sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caldiamide sodium (USAN)

> <Canonical_Smiles>
O.[Na+].[Ca+2].CN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
32888

> <Molecular_Formula>
C16H28CaN5NaO9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.1410662

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  3  7  1  0
  1 12  1  0
  2 13  1  0
  8 14  2  0
  9 14  1  0
  4 15  1  0
 10 15  1  0
  5 16  1  0
 12 16  2  0
 14 17  1  0
 17 18  2  0
  8 19  1  0
 13 19  2  0
 13 20  1  0
 17 20  1  0
  9 21  1  0
 11 21  1  0
 12 21  1  0
  6 22  1  0
 11 23  2  0
  7 24  1  0
 15 24  1  0
 10 25  1  0
 16 26  1  0
 25 26  1  0
M  END
> <Source_Id>
D03319

> <Synonyms>
Fursultiamine (JAN/INN)
 Aliaron F (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fursultiamine (JAN/INN)

> <Canonical_Smiles>
C\C(=C(\CCO)/SSCC1CCCO1)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
32889

> <Molecular_Formula>
C17H26N4O3S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.144633

$$$$

  SciTegic01210910592D

 59 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
  1 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 11 19  1  0
  5 20  1  0
  7 20  1  0
 12 20  1  0
  8 21  1  0
  9 21  1  0
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 35 37  1  0
 29 42  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 30 46  1  0
 31 46  1  0
 38 46  1  0
 32 47  1  0
 34 47  1  0
 39 47  1  0
 33 48  1  0
 35 48  1  0
 40 48  1  0
 36 49  1  0
 37 49  1  0
 41 49  1  0
 42 50  1  0
 43 51  2  0
 43 52  1  0
 44 53  2  0
 44 54  1  0
 45 55  2  0
 45 56  1  0
M  CHG  8  24  -1  26  -1  28  -1  52  -1  54  -1  56  -1  57   2  58   2
M  CHG  1  59   2
M  END
> <Source_Id>
D03320

> <Synonyms>
Calteridol calcium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calteridol calcium (USAN)

> <Canonical_Smiles>
[Ca+2].[Ca+2].[Ca+2].CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.CC(O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2

> <MMDid>
32890

> <Molecular_Formula>
C34H58Ca3N8O14

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
8

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
3

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.2950256

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  6  1  0
  3  7  1  0
  1 12  1  0
  2 13  1  0
  8 14  2  0
  9 14  1  0
  4 15  1  0
 10 15  1  0
  5 16  1  0
 12 16  2  0
 14 17  1  0
 17 18  2  0
  8 19  1  0
 13 19  2  0
 13 20  1  0
 17 20  1  0
  9 21  1  0
 11 21  1  0
 12 21  1  0
  6 22  1  0
 11 23  2  0
  7 24  1  0
 15 24  1  0
 10 25  1  0
 16 26  1  0
 25 26  1  0
M  END
> <Source_Id>
D03321

> <Synonyms>
Fursultiamine hydrochloride (JP15)
 Thiamine tetrahydrofurfuryl disulfide hydrochloride
 Alinaxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fursultiamine hydrochloride (JP15)

> <Canonical_Smiles>
Cl.C\C(=C(\CCO)/SSCC1CCCO1)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
32891

> <Molecular_Formula>
C17H27ClN4O3S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.12131071

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  4 10  2  0
 15  1  1  1
 11 15  1  0
  6 16  1  0
 12 16  2  0
  8 17  1  0
 12 17  1  0
 18  7  1  1
 19 11  1  1
 18 19  1  0
  5 20  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
 24  2  1  1
  9 24  1  0
 16 24  1  0
 25  3  1  1
 13 25  1  0
 19 25  1  0
 18 26  1  0
 21 26  1  0
 24 26  1  0
 15 27  1  0
 22 27  1  0
 25 27  1  0
 14 28  1  0
 26 29  1  1
 17 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 10 34  1  0
 20 34  1  0
 23 35  1  0
 27 35  1  1
M  END
> <Source_Id>
D03325

> <Synonyms>
Mometasone furoate hydrate (JAN)
 Nasonex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mometasone furoate hydrate (JAN)

> <Canonical_Smiles>
O.C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl

> <MMDid>
32892

> <Molecular_Formula>
C27H32Cl2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.15251042

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 13  1  1  1
 11 13  1  0
 11 14  1  0
 12 14  2  0
  5 15  1  0
 12 15  1  0
 16  6  1  1
 17  7  1  1
 18 13  1  1
 16 18  1  0
 17 18  1  0
 19  2  1  1
  8 19  1  0
 14 19  1  0
 16 19  1  0
 20  3  1  1
  9 20  1  0
 17 20  1  0
 21  4  1  1
 10 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  0
M  END
> <Source_Id>
D03338

> <Synonyms>
Calusterone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calusterone (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@]4(C)O)[C@@H]13

> <MMDid>
32893

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  5  9  2  0
  4 10  1  0
  5 11  1  0
 10 11  2  0
  6 12  2  0
 12 13  1  0
  7 15  2  0
 12 15  1  0
  9 16  1  0
 14 16  2  0
 10 17  1  0
 13 17  2  0
 11 18  1  0
 13 18  1  0
 14 19  1  0
  8 20  1  0
 14 20  1  0
  6 21  1  0
  7 21  1  0
M  END
> <Source_Id>
D03340

> <Synonyms>
Cambendazole (USAN/INN)
 Camdan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cambendazole (USAN/INN)

> <Canonical_Smiles>
CC(C)OC(=Nc1ccc2nc([nH]c2c1)c3cscn3)O

> <MMDid>
32894

> <Molecular_Formula>
C14H14N4O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.083747

$$$$

  SciTegic01210910592D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  4  1  1
  2  6  1  0
  7  3  1  1
  5  8  1  0
  6  9  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
  3 14  1  0
  5 14  1  0
  4 15  1  0
  6 16  1  1
  8 17  1  1
  9 18  1  1
 10 19  1  1
 11 20  1  1
 12 21  1  1
  1 22  1  0
 13 22  1  1
  7 23  1  0
 13 23  1  0
 28 27  1  1
 25 29  1  0
 30 26  1  1
 28 31  1  0
 29 32  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 25 37  1  0
 26 37  1  0
 28 37  1  0
 27 38  1  0
 29 39  1  1
 31 40  1  1
 32 41  1  1
 33 42  1  1
 34 43  1  1
 35 44  1  1
 24 45  1  0
 36 45  1  1
 30 46  1  0
 36 46  1  0
M  END
> <Source_Id>
D03342

> <Synonyms>
Camiglibose (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Camiglibose (USAN)

> <Canonical_Smiles>
O.O.O.CO[C@@H]1O[C@@H](CN2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.CO[C@@H]3O[C@@H](CN4C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O

> <MMDid>
32895

> <Molecular_Formula>
C26H56N2O21

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.337563

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  2  8  1  0
  3  9  1  0
 10 11  1  0
  4 14  1  0
  5 14  1  0
 15 12  1  1
 13 15  1  0
  6 16  1  0
  7 16  1  0
 14 17  1  1
 15 18  1  0
  8 20  1  0
  9 20  1  0
 12 20  1  0
 19 20  1  0
 16 21  1  1
 19 21  2  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
  1 27  1  0
 10 27  1  0
 11 28  1  0
 13 28  1  0
M  END
> <Source_Id>
D03349

> <Synonyms>
Candoxatrilat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Candoxatrilat (USAN/INN)

> <Canonical_Smiles>
COCCOC[C@@H](CC1(CCCC1)C(=N[C@@H]2CC[C@@H](CC2)C(=O)O)O)C(=O)O

> <MMDid>
32896

> <Molecular_Formula>
C20H33NO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.225704

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  4  5  2  0
  3  6  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  4 16  1  0
 12 16  2  0
 13 17  2  0
 12 18  1  0
  5 19  1  0
 18 19  2  0
 14 20  2  0
 17 20  1  0
 13 21  1  0
 14 22  1  0
 21 22  2  0
  2 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 15 27  2  0
 20 27  1  0
 15 28  1  0
 24 28  2  0
 16 29  1  0
 24 29  1  0
 21 30  1  0
 23 30  2  0
  6 31  1  0
  7 31  1  0
  8 31  1  0
 23 32  1  0
 10 33  1  0
 11 33  1  0
  9 34  1  0
 22 34  1  0
M  END
> <Source_Id>
D03350

> <Synonyms>
Canertinib dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Canertinib dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.OC(=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN4CCOCC4)C=C

> <MMDid>
32897

> <Molecular_Formula>
C24H27Cl3FN5O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.11635133

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  1  0
  4 19  2  0
  5 19  1  0
  6 20  1  0
 21 18  1  1
  7 22  1  0
 19 23  1  0
 21 24  1  0
 20 25  1  0
 23 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 20 31  1  1
 21 32  1  0
 22 32  2  0
 23 33  1  1
 24 33  2  0
 12 34  1  0
 13 34  1  0
 14 35  1  0
 15 35  1  0
 22 36  1  0
 24 37  1  0
 25 38  2  0
 25 39  1  0
 26 40  2  0
 26 41  1  0
 16 45  1  0
 34 46  1  0
 35 46  1  0
 42 46  2  0
 45 46  1  0
 17 47  1  0
 18 47  1  0
 43 47  2  0
 44 47  2  0
M  END
> <Source_Id>
D03351

> <Synonyms>
Canfosfamide hydrochloride (USAN)
 Telcyta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Canfosfamide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.N[C@H](CCC(=N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=N[C@H](C(=O)O)c1ccccc1)O)O)C(=O)O

> <MMDid>
32898

> <Molecular_Formula>
C26H41Cl5N5O10PS

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.07544155

$$$$

  SciTegic01210910592D

 42 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  3 17  1  0
  9 17  1  0
  2 18  1  0
  5 18  1  0
 10 18  1  0
  4 19  1  0
  7 19  1  0
 11 19  1  0
  6 20  1  0
  8 20  1  0
 12 20  1  0
 13 21  2  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  2  0
 16 28  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
 29 36  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  1
 33 39  1  1
 34 40  1  1
 35 41  1  1
M  CHG  4  22  -1  24  -1  26  -1  42   3
M  END
> <Source_Id>
D03355

> <Synonyms>
Meglumine gadoterate (JAN)
 Meglumine gadopentate
 Magnescope (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine gadoterate (JAN)

> <Canonical_Smiles>
[Gd+3].CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1

> <MMDid>
32899

> <Molecular_Formula>
C23H42GdN5O13

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.202016

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  8  6  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  2 16  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
  3 23  1  0
 12 23  1  0
  7 24  2  0
  9 24  1  0
 12 25  1  0
 15 25  2  0
 13 26  2  0
 15 26  1  0
  7 27  1  0
 13 27  1  0
 14 27  1  1
 10 28  1  1
 11 29  1  1
  6 37  1  0
  8 38  1  0
 14 38  1  0
 17 40  1  0
 30 40  1  0
 31 40  1  0
 32 40  2  0
 17 41  1  0
 33 41  1  0
 34 41  2  0
 39 41  1  0
 35 42  1  0
 36 42  2  0
 37 42  1  0
 39 42  1  0
  1 43  1  0
  5 43  1  0
  4 44  1  0
 15 44  1  0
M  END
> <Source_Id>
D03359

> <Synonyms>
Cangrelor (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cangrelor (USAN/INN)

> <Canonical_Smiles>
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@H](O)[C@@H]3O

> <MMDid>
32900

> <Molecular_Formula>
C17H25Cl2F3N5O12P3S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
12

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.94831802

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 19  1  0
 17 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 35  1  0
 32 36  1  0
 33 36  2  0
 34 36  2  0
 35 36  1  0
M  END
> <Source_Id>
D03360

> <Synonyms>
Diphenhydramine laurylsulfate (JAN)
 Vena (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenhydramine laurylsulfate (JAN)

> <Canonical_Smiles>
CCCCCCCCCCCCOS(=O)(=O)O.CN(C)CCOC(c1ccccc1)c2ccccc2

> <MMDid>
32901

> <Molecular_Formula>
C29H47NO5S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.317495

$$$$

  SciTegic01210910592D

 48 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  1  0
  8  6  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  2 16  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
  3 23  1  0
 12 23  1  0
  7 24  2  0
  9 24  1  0
 12 25  1  0
 15 25  2  0
 13 26  2  0
 15 26  1  0
  7 27  1  0
 13 27  1  0
 14 27  1  1
 10 28  1  1
 11 29  1  1
  6 37  1  0
  8 38  1  0
 14 38  1  0
 17 40  1  0
 30 40  1  0
 31 40  1  0
 32 40  2  0
 17 41  1  0
 33 41  1  0
 34 41  2  0
 39 41  1  0
 35 42  1  0
 36 42  2  0
 37 42  1  0
 39 42  1  0
  1 43  1  0
  5 43  1  0
  4 44  1  0
 15 44  1  0
M  CHG  8  30  -1  31  -1  33  -1  35  -1  45   1  46   1  47   1  48   1
M  END
> <Source_Id>
D03361

> <Synonyms>
Cangrelor tetrasodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cangrelor tetrasodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]3O[C@@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@H](O)[C@@H]3O

> <MMDid>
32902

> <Molecular_Formula>
C17H21Cl2F3N5Na4O12P3S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
12

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.87609802

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 14  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
 16  4  1  1
 17  6  1  1
 16 17  1  0
 18  7  1  1
 16 18  1  0
  8 19  1  0
 20  1  1  1
  9 20  1  0
 14 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 18 21  1  0
 22 11  1  1
 12 22  1  0
 21 22  1  0
 15 23  2  0
 19 24  2  0
 19 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D03363

> <Synonyms>
Canrenone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Canrenone (USAN)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1C=C[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CC[C@@]45CCC(=O)O5

> <MMDid>
32903

> <Molecular_Formula>
C22H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.203845

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  1  0
 10  9  1  1
  6 11  2  0
  8 11  1  0
  1 12  1  0
  7 12  1  0
 10 12  1  0
M  END
> <Source_Id>
D03365

> <Synonyms>
Nicotine (USP)
 Habitrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicotine (USP)

> <Canonical_Smiles>
CN1CCC[C@@H]1c2cccnc2

> <MMDid>
32904

> <Molecular_Formula>
C10H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.115698

$$$$

  SciTegic01210910592D

 61 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  2 10  1  0
  3 10  1  0
  4 11  1  0
  9 11  2  0
  6 12  1  0
  8 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  1  0
 13 14  1  0
  9 15  1  0
 14 15  2  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 21 29  1  0
 22 29  1  0
 23 30  1  0
 28 30  2  0
 25 31  1  0
 27 31  2  0
 29 31  1  0
 26 32  2  0
 30 32  1  0
 27 33  1  0
 32 33  1  0
 28 34  1  0
 33 34  2  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
 39 42  1  0
 43 44  2  0
 43 45  1  0
 40 48  1  0
 41 48  1  0
 42 49  1  0
 47 49  2  0
 44 50  1  0
 46 50  2  0
 48 50  1  0
 45 51  2  0
 49 51  1  0
 46 52  1  0
 51 52  1  0
 47 53  1  0
 52 53  2  0
 53 57  1  0
 54 57  1  0
 55 57  2  0
 56 57  2  0
M  CHG  6  16  -1  35  -1  54  -1  58   1  59   1  60   1
M  END
> <Source_Id>
D03366

> <Synonyms>
Egualen sodium hydrate (JAN)
 Egualen sodium
 Azuloxa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Egualen sodium hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].[Na+].[Na+].CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-].CCc3cc(c4cc(cccc34)C(C)C)S(=O)(=O)[O-].CCc5cc(c6cc(cccc56)C(C)C)S(=O)(=O)[O-]

> <MMDid>
32905

> <Molecular_Formula>
C45H53Na3O10S3

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
918.249398

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 11  1  0
  9 12  1  0
 10 13  2  0
  7 14  1  0
 12 15  2  0
 13 15  1  0
 11 16  1  0
  8 17  1  0
 16 17  2  0
 14 18  2  0
 14 19  1  0
 16 20  1  0
  1 21  1  0
 12 21  1  0
  2 22  1  0
 13 22  1  0
  3 23  1  0
 15 23  1  0
M  CHG  2  19  -1  24   1
M  END
> <Source_Id>
D03367

> <Synonyms>
Capobenate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capobenate sodium (USAN)

> <Canonical_Smiles>
[Na+].COc1cc(cc(OC)c1OC)C(=NCCCCCC(=O)[O-])O

> <MMDid>
32906

> <Molecular_Formula>
C16H22NNaO6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.134484

$$$$

  SciTegic01210910592D

 31 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
 12 13  2  0
 12 15  1  0
 14 15  2  0
 13 16  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  CHG  6   9  -1  11  -1  20  -1  22  -1  23   2  24   2
M  END
> <Source_Id>
D03368

> <Synonyms>
Calcium para-aminosalicylate (JP15)
 Nippas calcium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium para-aminosalicylate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Ca+2].[Ca+2].Nc1ccc(C(=O)[O-])c([O-])c1.Nc2ccc(C(=O)[O-])c([O-])c2

> <MMDid>
32907

> <Molecular_Formula>
C14H24Ca2N2O13

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
2

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.0530254

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 11  1  0
  9 12  1  0
 10 13  2  0
  7 14  1  0
 12 15  2  0
 13 15  1  0
 11 16  1  0
  8 17  1  0
 16 17  2  0
 14 18  2  0
 14 19  1  0
 16 20  1  0
  1 21  1  0
 12 21  1  0
  2 22  1  0
 13 22  1  0
  3 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D03369

> <Synonyms>
Capobenic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capobenic acid (USAN/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=NCCCCCC(=O)O)O

> <MMDid>
32908

> <Molecular_Formula>
C16H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.152539

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1 12  1  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
 10 13  1  0
  7 14  2  0
  8 14  1  0
  7 15  1  0
  9 15  2  0
  8 16  2  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
 18 19  2  0
 14 21  1  0
 15 22  1  0
 20 23  2  0
  5 24  2  0
  6 24  1  0
 17 25  2  0
 18 25  1  0
 10 26  1  0
 17 26  1  0
 19 26  1  0
 20 27  1  0
 11 28  1  0
 20 28  1  0
 16 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D03371

> <Synonyms>
Capravirine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capravirine (USAN/INN)

> <Canonical_Smiles>
CC(C)c1nc(COC(=N)O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3

> <MMDid>
32909

> <Molecular_Formula>
C20H20Cl2N4O2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.06840242

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  1  0
 10 20  2  0
 11 20  1  0
 16 20  1  0
 12 21  2  0
 13 21  1  0
 17 21  1  0
 22 18  1  1
 14 23  1  0
 22 24  1  0
  1 27  1  0
  2 27  1  0
 25 27  1  0
 28 16  1  1
 19 28  1  0
 23 28  1  0
 26 28  1  0
 27 29  1  0
 22 30  1  0
 25 30  2  0
 23 31  2  0
  3 32  1  0
 26 32  1  0
 31 32  1  0
 15 33  1  0
 19 33  1  0
 24 33  1  0
 24 34  2  0
 25 35  1  0
 26 36  2  0
 17 37  1  0
 18 37  1  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
 38 42  1  1
 39 43  1  1
 40 44  2  0
 40 45  1  0
 41 46  2  0
 41 47  1  0
M  END
> <Source_Id>
D03373

> <Synonyms>
Capromorelin tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capromorelin tartrate (USAN)

> <Canonical_Smiles>
CN1N=C2CCN(C[C@@]2(Cc3ccccc3)C1=O)C(=O)[C@H](COCc4ccccc4)N=C(O)C(C)(C)N.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
32910

> <Molecular_Formula>
C32H41N5O10

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.285345

$$$$

  SciTegic01210910592D

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
D03376

> <Synonyms>
Captamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Captamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCS

> <MMDid>
32911

> <Molecular_Formula>
C4H12ClNS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.03789771

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D03377

> <Synonyms>
Capuride (USAN/INN)
 Pacinox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Capuride (USAN/INN)

> <Canonical_Smiles>
CCC(C)C(CC)C(=NC(=N)O)O

> <MMDid>
32912

> <Molecular_Formula>
C9H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.136828

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  7  1  0
  5  7  2  0
  3  8  1  0
  6  8  2  0
  4  9  1  0
  5  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D03378

> <Synonyms>
Caracemide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caracemide (USAN)

> <Canonical_Smiles>
CN=C(O)ON(C(=O)C)C(=NC)O

> <MMDid>
32913

> <Molecular_Formula>
C6H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.074957

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5 10  2  0
  9 10  1  0
  6 12  2  0
 11 13  2  0
 12 13  1  0
  7 14  2  0
  9 14  1  0
  8 15  2  0
 10 15  1  0
 11 16  1  0
 14 17  2  0
 15 18  2  0
  1 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D03382

> <Synonyms>
Carbadox (USAN)
 Mecadox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbadox (USAN)

> <Canonical_Smiles>
COC(=N\N=C\c1cn(=O)c2ccccc2n1=O)O

> <MMDid>
32914

> <Molecular_Formula>
C11H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.070206

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  6  1  0
M  END
> <Source_Id>
D03383

> <Synonyms>
Carbamide peroxide (USP)
 Murine ear drops (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbamide peroxide (USP)

> <Canonical_Smiles>
NC(=N)O.OO

> <MMDid>
32915

> <Molecular_Formula>
CH6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.037843

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  4 11  1  0
  9 13  1  0
 11 14  2  0
 10 15  1  0
 12 15  1  0
 11 16  1  0
 12 16  2  0
 12 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  0
 30 34  1  0
 31 34  2  0
 32 34  2  0
 33 34  1  0
M  END
> <Source_Id>
D03384

> <Synonyms>
Carbantel lauryl sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbantel lauryl sulfate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCOS(=O)(=O)O.CCCCC(=N)N=C(O)Nc1ccc(Cl)cc1

> <MMDid>
32916

> <Molecular_Formula>
C24H42ClN3O5S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.25337071

$$$$

  SciTegic01210910592D

 31 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
M  CHG  3  12  -1  25  -1  31   2
M  END
> <Source_Id>
D03385

> <Synonyms>
Carbaspirin calcium (USAN)
 Carbasalate calcium (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbaspirin calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-].NC(=N)O

> <MMDid>
32917

> <Molecular_Formula>
C19H18CaN2O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.0638242

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  1  0
  6  8  1  0
  9 12  2  0
 11 12  1  0
  5 13  1  0
  6 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
 14 17  1  0
  4 19  1  0
 18 19  2  0
 11 20  2  0
 17 21  2  0
 20 21  1  0
  7 22  1  0
  8 22  1  0
 17 22  1  0
 18 23  1  0
  2 24  1  0
 15 24  1  0
  3 25  1  0
 16 25  1  0
 13 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D03386

> <Synonyms>
Carbazeran (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbazeran (USAN/INN)

> <Canonical_Smiles>
CCN=C(O)OC1CCN(CC1)c2nncc3cc(OC)c(OC)cc23

> <MMDid>
32918

> <Molecular_Formula>
C18H24N4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.179756

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
  9 15  1  0
 11 16  1  1
  1 17  1  0
  2 17  1  0
 11 17  1  0
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 16 25  1  0
 14 26  1  1
 17 26  1  0
M  CHG  2  20  -1  27   1
M  END
> <Source_Id>
D03387

> <Synonyms>
Carbenicillin potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbenicillin potassium (USAN)

> <Canonical_Smiles>
[K+].CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
32919

> <Molecular_Formula>
C17H17KN2O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.0444409

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 20 21  1  0
 22 23  1  0
 14 24  2  0
 15 24  1  0
 20 24  1  0
 16 25  2  0
 17 25  1  0
 18 26  2  0
 19 26  1  0
 25 28  1  0
 26 28  1  0
 27 28  1  0
  2 29  1  0
 21 29  1  0
 22 29  1  0
  3 30  1  0
 23 30  1  0
 27 30  1  0
 27 31  2  0
  4 32  1  0
 28 32  1  0
M  END
> <Source_Id>
D03389

> <Synonyms>
Carbiphene hydrochloride (USAN)
 Bandol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbiphene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
32920

> <Molecular_Formula>
C28H35ClN2O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.23870571

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  4  9  2  0
  3 10  1  0
  4 11  1  0
  2 12  1  0
  4 12  1  0
M  END
> <Source_Id>
D03390

> <Synonyms>
Carbocloral (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbocloral (USAN/INN)

> <Canonical_Smiles>
CCOC(=NC(O)C(Cl)(Cl)Cl)O

> <MMDid>
32921

> <Molecular_Formula>
C5H8Cl3NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.95697713

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  1  0
 10 14  1  0
 13 15  2  0
 17 11  1  1
 18 13  1  1
 17 18  1  0
 16 19  1  0
 17 19  1  0
 16 20  1  0
 18 20  1  0
 12 21  1  0
 22  2  1  1
 14 22  1  0
 15 22  1  0
 19 23  1  1
 20 24  1  1
 21 25  2  0
 22 26  1  0
  3 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D03399

> <Synonyms>
Carboprost methyl (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carboprost methyl (USAN)

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC(=O)OC

> <MMDid>
32922

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  9 10  2  0
  7 11  1  0
  8 11  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
 12 14  2  0
  7 15  1  0
 13 15  1  0
  9 16  1  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END
> <Source_Id>
D03402

> <Synonyms>
Carbuterol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbuterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)c1ccc(O)c(NC(=N)O)c1

> <MMDid>
32923

> <Molecular_Formula>
C13H22ClN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.13496971

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 10 20  2  0
 11 20  1  0
 14 20  1  0
 12 21  2  0
 13 21  1  0
  3 22  1  0
 15 24  1  0
 16 24  1  0
 23 24  1  0
 17 25  1  0
 18 25  1  0
 19 25  1  0
 21 26  1  0
 22 26  1  0
 24 26  1  0
 22 27  2  0
 23 28  2  0
  2 29  1  0
 23 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
D03405

> <Synonyms>
Carfentanil citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carfentanil citrate (USAN)

> <Canonical_Smiles>
CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
32924

> <Molecular_Formula>
C30H38N2O10

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.252648

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  1  7  1  0
  2  7  1  0
  4  8  1  0
  6  8  2  0
  5  9  1  0
  7  9  1  0
  6 10  1  0
  9 10  2  0
  8 11  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 12 15  1  0
 11 16  1  0
  3 19  1  0
 10 19  1  0
 17 19  2  0
 18 19  2  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D03406

> <Synonyms>
Cariporide mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cariporide mesylate (USAN)

> <Canonical_Smiles>
CC(C)c1ccc(cc1S(=O)(=O)C)C(=NC(=N)N)O.CS(=O)(=O)O

> <MMDid>
32925

> <Molecular_Formula>
C13H21N3O6S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.087179

$$$$

  SciTegic01210910592D

 17 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  9  1  0
  4  9  1  0
  6  9  1  0
  3 10  1  0
  5 10  1  0
  7 10  1  0
  4 11  1  0
  5 11  1  0
  8 11  1  0
  1 12  1  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  1  0
  2 15  1  0
 12 15  1  0
 14 15  1  0
 13 16  2  0
 13 17  1  0
M  END
> <Source_Id>
D03407

> <Synonyms>
Carmantadine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carmantadine (USAN/INN)

> <Canonical_Smiles>
OC(=O)C1CCN1C23CC4CC(CC(C4)C2)C3

> <MMDid>
32926

> <Molecular_Formula>
C14H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.157229

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  6  1  0
  5  7  2  0
  3  9  1  0
  8  9  2  0
  5 10  1  0
  6 10  2  0
  4 11  1  0
  6 11  1  0
  7 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  2  0
  2 15  1  0
  8 15  1  0
  8 16  1  0
M  END
> <Source_Id>
D03408

> <Synonyms>
Carnidazole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carnidazole (USAN)

> <Canonical_Smiles>
COC(=NCCn1c(C)ncc1N(=O)=O)S

> <MMDid>
32927

> <Molecular_Formula>
C8H12N4O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.063012

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  7  1  0
  4  8  2  0
  7  8  1  0
  6  9  1  0
  9 11  2  0
  5 12  1  0
  6 12  1  0
 10 12  1  0
  9 13  1  0
 10 14  2  0
  8 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D03409

> <Synonyms>
Caroxazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caroxazone (USAN/INN)

> <Canonical_Smiles>
OC(=N)CN1Cc2ccccc2OC1=O

> <MMDid>
32928

> <Molecular_Formula>
C10H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.069143

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  8  1  0
  2  9  1  0
  6  9  2  0
  8  9  1  0
  3 10  1  0
  7 10  2  0
  4 11  1  0
  7 12  1  0
 11 12  1  0
  5 13  1  0
 12 13  2  0
  6 14  1  0
 11 14  2  0
  8 15  1  0
 10 16  1  0
 13 17  1  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
M  END
> <Source_Id>
D03410
DB00821

> <Synonyms>
Carprofen (USAN/INN)
 Rimadyl (TN)
Carprofen

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Carprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc23

> <MMDid>
32929

> <Molecular_Formula>
C15H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.05565671

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  1  0
  1 17  2  0
  2 17  1  0
  3 18  2  0
  4 18  1  0
  5 19  2  0
  6 19  1  0
  7 20  2  0
  8 20  1  0
 13 21  1  0
 14 21  1  0
 17 23  1  0
 18 23  1  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 20 27  1  0
 15 28  2  0
 22 28  1  0
 15 29  1  0
 24 29  1  0
 16 30  2  0
 24 30  1  0
 16 31  1  0
 25 31  2  0
  9 32  1  0
 10 32  1  0
 13 32  1  0
 11 33  1  0
 12 33  1  0
 23 33  1  0
 21 34  1  0
 14 35  1  0
 25 35  1  0
 36 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 38 41  1  0
 39 42  2  0
 39 43  1  0
M  END
> <Source_Id>
D03412

> <Synonyms>
Carsatrin succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carsatrin succinate (USAN)

> <Canonical_Smiles>
OC(CSc1ncnc2[nH]cnc12)CN3CCN(CC3)C(c4ccc(F)cc4)c5ccc(F)cc5.OC(=O)CCC(=O)O

> <MMDid>
32930

> <Molecular_Formula>
C29H32F2N6O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.2122964

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
 10 11  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
 13 16  1  0
  9 17  1  0
 14 17  2  0
 10 18  2  0
  5 19  1  0
 14 19  1  0
 18 19  1  0
 15 20  2  0
  6 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D03413

> <Synonyms>
Cartazolate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cartazolate (USAN/INN)

> <Canonical_Smiles>
CCCCNc1c(cnc2c1cnn2CC)C(=O)OCC

> <MMDid>
32931

> <Molecular_Formula>
C15H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.174276

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  9  1  1  1
  2 10  1  0
  4 11  1  0
  7 12  1  0
  6 13  1  0
  5 14  2  0
  8 15  1  0
  6 16  1  0
 11 17  2  0
 14 17  1  0
 12 18  1  0
 15 18  1  0
 19 20  2  0
  9 21  1  0
 13 21  1  0
 11 22  1  0
 19 22  1  0
 12 23  2  0
 19 23  1  0
 17 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
  7 26  1  0
  8 26  1  0
 10 26  1  0
 13 27  1  1
 10 28  2  0
 14 29  1  0
 21 30  1  1
 22 31  2  0
 23 32  1  0
 24 33  2  0
 25 34  1  0
 26 35  1  1
  9 36  1  0
 16 36  1  0
 15 37  1  1
 16 37  1  1
M  END
> <Source_Id>
D03414

> <Synonyms>
Carubicin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carubicin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@H]1O[C@@H](C[C@@H](N)[C@H]1O)O[C@@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C

> <MMDid>
32932

> <Molecular_Formula>
C26H28ClNO10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.14017671

$$$$

  SciTegic01210910592D

 71 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  7  1  0
  3  8  1  0
  6  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 14  1  0
 15 17  1  0
 16 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
  9 20  1  0
 10 21  2  0
 11 22  2  0
 21 22  1  0
 12 23  2  0
 18 24  1  0
 20 24  2  0
 23 24  1  0
 13 25  1  0
 15 25  1  0
 19 26  1  0
 20 26  1  0
 17 27  1  0
  1 28  1  0
 21 28  1  0
 14 29  1  0
 22 29  1  0
 16 30  1  0
 23 30  1  0
 32 33  2  0
 34 35  2  0
 32 37  1  0
 33 38  1  0
 36 39  2  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 43 44  1  0
 45 47  1  0
 46 47  1  0
 37 48  2  0
 38 49  2  0
 48 49  1  0
 39 50  1  0
 40 51  2  0
 41 52  2  0
 51 52  1  0
 42 53  2  0
 48 54  1  0
 50 54  2  0
 53 54  1  0
 43 55  1  0
 45 55  1  0
 49 56  1  0
 50 56  1  0
 47 57  1  0
 31 58  1  0
 51 58  1  0
 44 59  1  0
 52 59  1  0
 46 60  1  0
 53 60  1  0
 61 65  1  0
 62 65  1  0
 63 65  1  0
 64 65  2  0
 66 70  1  0
 67 70  1  0
 68 70  1  0
 69 70  2  0
M  END
> <Source_Id>
D03415

> <Synonyms>
Carvedilol phosphate (USAN)
 Coreg CR (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carvedilol phosphate (USAN)

> <Canonical_Smiles>
O.COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23.COc5ccccc5OCCNCC(O)COc6cccc7[nH]c8ccccc8c67.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
32933

> <Molecular_Formula>
C48H60N4O17P2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
4

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1026.342875

$$$$

  SciTegic01210910592D

 53 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  2  0
 12 14  1  0
  3 23  1  0
 21 23  2  0
 11 24  1  0
 17 24  1  0
 15 25  2  0
 16 25  1  0
 26 20  1  1
 22 26  1  0
  9 27  2  0
 10 27  1  0
 12 28  2  0
 15 28  1  0
 13 29  1  0
 18 29  2  0
 14 30  2  0
 25 30  1  0
 16 31  2  0
 19 32  2  0
 18 33  1  0
 24 33  2  0
 19 34  1  0
 17 35  2  0
 23 36  1  0
 26 37  1  0
 32 37  1  0
 36 37  2  0
 34 38  2  0
 36 38  1  0
 35 39  1  0
 31 40  1  0
 20 42  1  0
 21 43  1  0
 38 43  1  0
 28 44  1  0
 39 44  2  0
 27 45  1  0
 41 45  2  0
 30 46  1  0
 31 46  1  0
  4 47  1  0
  5 47  1  0
 29 47  1  0
 22 48  1  0
 32 48  1  0
 40 48  1  0
 39 49  1  0
 40 50  2  0
 41 51  1  0
 33 52  1  0
 35 52  1  0
 34 53  1  0
 41 53  1  0
M  END
> <Source_Id>
D03416

> <Synonyms>
Carzelesin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carzelesin (USAN/INN)

> <Canonical_Smiles>
CCN(CC)c1ccc2cc(oc2c1)C(=Nc3ccc4[nH]c(cc4c3)C(=O)N5C[C@H](CCl)c6c5cc(OC(=Nc7ccccc7)O)c8[nH]cc(C)c68)O

> <MMDid>
32934

> <Molecular_Formula>
C41H37ClN6O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.25139671

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 18  1  0
 19 17  1  1
 16 20  1  0
 19 20  1  0
 18 21  2  0
 19 21  1  0
 17 22  1  0
 18 23  1  0
 20 24  1  1
M  END
> <Source_Id>
D03419

> <Synonyms>
Cedefingol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cedefingol (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CO)N=C(C)O

> <MMDid>
32935

> <Molecular_Formula>
C20H41NO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.308644

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  8  2  0
  3  8  1  0
  6  9  1  0
  7  9  1  0
  4 10  2  0
  5 10  1  0
  8 11  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 11 19  1  1
 12 20  1  1
 14 20  2  0
 18 21  2  0
 21 22  1  0
  1 23  1  0
 22 23  1  0
 13 24  1  0
 15 24  1  0
 16 24  1  0
 10 25  1  0
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  6 30  1  0
 16 30  1  1
  7 31  1  0
 18 31  1  0
 18 32  1  0
 23 32  1  0
M  RAD  1  22   1
M  END
> <Source_Id>
D03421

> <Synonyms>
Cefaparole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefaparole (USAN)

> <Canonical_Smiles>
CN1SC(=N[N]1)SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)[C@@H](N)c4ccc(O)cc4)C3=O)C(=O)O

> <MMDid>
32936

> <Molecular_Formula>
C18H19N6O5S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.057907

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  5  1  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  6 17  2  0
  7 17  1  1
 12 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 12 21  1  0
 20 21  1  0
  8 22  1  0
  9 22  1  0
 10 22  1  0
  6 23  1  0
  9 24  2  0
 11 25  2  0
 11 26  1  0
  2 27  1  0
 10 27  1  1
  3 28  1  0
 12 28  1  0
  4 29  1  0
 13 29  1  0
M  CHG  2  23  -1  30   1
M  END
> <Source_Id>
D03422

> <Synonyms>
Cefazaflur sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefazaflur sodium (USAN)

> <Canonical_Smiles>
[Na+].Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])CSC(F)(F)F)C3=O)C(=O)O

> <MMDid>
32937

> <Molecular_Formula>
C13H12F3N6NaO4S3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.9931966

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
 10  2  1  1
  8 11  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 15 16  1  0
 13 17  1  0
 18 22  1  0
 19 22  1  0
 12 23  1  1
 20 23  2  0
 14 24  2  0
 22 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 21 28  1  0
 27 28  1  0
  5 29  1  0
  6 29  1  0
 15 29  1  0
  7 30  1  0
 16 30  1  0
 20 30  1  0
 13 31  1  0
 18 31  1  0
 19 31  1  0
 10 32  1  0
 14 33  1  0
 15 34  2  0
 16 35  2  0
 17 36  2  0
 17 37  1  0
 18 38  2  0
 20 39  1  0
  4 40  1  0
 22 40  1  0
  8 41  1  0
 19 41  1  1
  9 42  1  0
 21 42  1  0
M  END
> <Source_Id>
D03423

> <Synonyms>
Cefbuperazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefbuperazone (USAN/INN)

> <Canonical_Smiles>
CCN1CCN(C(=N[C@@H]([C@@H](C)O)C(=N[C@@]2(OC)[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)O)C(=O)C1=O

> <MMDid>
32938

> <Molecular_Formula>
C22H29N9O9S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
9

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.152968

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  3  5  1  0
  4  6  2  0
  6  7  1  0
  5  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  2  0
  6 16  1  0
 14 16  1  0
  8 17  1  1
 10 17  2  0
  7 18  2  0
  9 19  1  0
 11 19  1  0
 12 19  1  0
 10 20  1  0
 11 21  2  0
 13 22  2  0
 13 23  1  0
  2 24  1  0
 18 24  1  0
  3 25  1  0
 12 25  1  1
  4 26  1  0
 14 26  1  0
M  END
> <Source_Id>
D03424

> <Synonyms>
Cefetamet (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefetamet (USAN/INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C)O)\C3=CSC(=N)N3

> <MMDid>
32939

> <Molecular_Formula>
C14H15N5O5S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.051462

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  7  1  0
  5  7  2  0
  6  8  2  0
  3  9  2  0
  2 10  1  0
  5 11  1  0
 10 11  2  0
  8 12  1  0
  7 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
  9 18  1  0
 14 19  1  0
 20 21  2  0
  8 22  1  0
 20 22  1  0
 13 23  1  1
 15 23  2  0
 12 24  2  0
  9 25  1  0
 16 25  1  0
 17 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
 16 29  2  0
 18 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
 14 34  1  1
 24 34  1  0
  4 35  1  0
 17 35  1  1
  6 36  1  0
 20 36  1  0
M  END
> <Source_Id>
D03425

> <Synonyms>
Cefetecol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefetecol (USAN)

> <Canonical_Smiles>
O.O.O.O.OC(=O)[C@H](O\N=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)O)\C3=CSC(=N)N3)c4ccc(O)c(O)c4

> <MMDid>
32940

> <Molecular_Formula>
C20H25N5O13S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.089032

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 18 34  1  0
  8 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  2  0
M  CHG  2  26  -1  36   1
M  END
> <Source_Id>
D03426

> <Synonyms>
Cefonicid monosodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefonicid monosodium (USAN)

> <Canonical_Smiles>
[Na+].O[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)[O-])c4ccccc4

> <MMDid>
32941

> <Molecular_Formula>
C18H17N6NaO8S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.016772

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  6 15  2  0
  7 15  1  0
  8 15  1  0
  4 16  2  0
  5 16  1  0
 13 17  1  0
 14 17  1  0
 12 18  2  0
 16 19  1  0
 17 21  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 12 29  1  0
 22 29  2  0
 18 30  1  0
 22 30  1  0
 19 31  1  1
 23 31  2  0
 20 32  1  1
 24 32  2  0
  9 33  2  0
 10 33  1  0
 13 33  1  0
 21 34  1  0
 25 34  1  0
 26 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  2  0
 27 38  2  0
 27 39  1  0
 28 40  1  0
 28 41  2  0
 14 45  1  0
 26 45  1  1
 11 46  1  0
 42 46  1  0
 43 46  2  0
 44 46  2  0
M  CHG  2  33   1  42  -1
M  END
> <Source_Id>
D03427

> <Synonyms>
Cefpimizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpimizole (USAN/INN)

> <Canonical_Smiles>
OC(=O)C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@H]3[C@@H](N=C(O)[C@@H](N=C(O)c4cnc([nH]4)C(=O)O)c5ccccc5)C(=O)N13

> <MMDid>
32942

> <Molecular_Formula>
C28H26N6O10S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.115186

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1 11  1  0
  7 11  2  0
  3 12  2  0
  4 12  1  0
  9 13  1  0
 10 13  1  0
  5 14  2  0
  6 14  1  0
  8 15  2  0
  7 16  1  0
 15 16  1  0
 12 17  1  0
 13 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
  8 26  1  0
 11 26  1  0
 17 27  1  1
 20 27  2  0
 18 28  1  1
 21 28  2  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 25 32  1  0
 31 32  1  0
 19 33  1  0
 22 33  1  0
 23 33  1  0
 14 34  1  0
 16 35  2  0
 20 36  1  0
 21 37  1  0
 22 38  2  0
 24 39  2  0
 24 40  1  0
  9 41  1  0
 23 41  1  1
 10 42  1  0
 25 42  1  0
M  END
> <Source_Id>
D03428

> <Synonyms>
Cefpiramide (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpiramide (USP/INN)

> <Canonical_Smiles>
CC1=CC(=O)C(=CN1)C(=N[C@H](C(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)c5ccc(O)cc5)O

> <MMDid>
32943

> <Molecular_Formula>
C25H24N8O7S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.120939

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5 12  1  0
  6 12  1  0
  9 13  1  0
 10 13  1  0
 11 14  2  0
  7 15  1  0
 12 15  2  0
 14 16  1  0
 13 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 23 24  2  0
 14 25  1  0
 23 25  1  0
 17 26  1  1
 19 26  2  0
 16 27  2  0
  8 28  2  0
  9 28  1  0
 15 28  1  0
 18 29  1  0
 20 29  1  0
 21 29  1  0
 19 30  1  0
 20 31  2  0
 22 32  2  0
 22 33  1  0
  1 34  1  0
 27 34  1  0
 10 35  1  0
 21 35  1  1
 11 36  1  0
 23 36  1  0
 37 41  1  0
 38 41  1  0
 39 41  2  0
 40 41  2  0
M  CHG  1  28   1
M  END
> <Source_Id>
D03429

> <Synonyms>
Cefquinome sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefquinome sulfate (USAN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc4CCCCc34)O)\C5=CSC(=N)N5.OS(=O)(=O)O

> <MMDid>
32944

> <Molecular_Formula>
C23H27N6O9S3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
627.100716

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  2  0
  5  8  1  0
  6  8  1  0
  7  9  2  0
  3 10  2  0
  9 11  1  0
  8 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 10 18  1  0
 19 20  2  0
  9 21  1  0
 19 21  1  0
 12 22  1  1
 14 22  2  0
 11 23  2  0
 13 24  1  0
 15 24  1  0
 16 24  1  0
 14 25  1  0
 15 26  2  0
 17 27  2  0
 17 28  1  0
 18 29  2  0
  1 30  1  0
 23 30  1  0
  4 31  1  0
 10 31  1  0
  5 32  1  0
 16 32  1  1
  6 33  1  0
 18 33  1  0
  7 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D03430

> <Synonyms>
Ceftiofur hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftiofur hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)O)\C4=CSC(=N)N4

> <MMDid>
32945

> <Molecular_Formula>
C19H18ClN5O7S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.00569071

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  2  0
  1 11  1  0
  9 12  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 12 16  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
  2 23  1  0
  3 23  1  0
 21 23  1  0
 22 24  2  0
 15 25  1  1
 17 25  2  0
 14 26  2  0
 16 27  1  0
 18 27  1  0
 19 27  1  0
 17 28  1  0
 18 29  2  0
 20 30  2  0
 21 31  2  0
 22 32  1  0
  4 33  1  0
 23 33  1  0
  5 34  1  0
 26 34  1  0
  8 35  1  0
 13 35  1  0
  9 36  1  0
 22 36  1  0
 11 37  1  0
 20 37  1  0
 11 38  1  0
 21 38  1  0
 10 39  1  0
 19 39  1  1
M  END
> <Source_Id>
D03431

> <Synonyms>
Cefuroxime pivoxetil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefuroxime pivoxetil (USAN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C(C)(C)OC)COC(=N)O)O)\c3occc3

> <MMDid>
32946

> <Molecular_Formula>
C23H28N4O11S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.147532

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  2  8  2  0
  7  9  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  2 18  1  0
  7 19  1  0
 16 19  1  0
 10 20  1  1
 12 20  2  0
  9 21  2  0
 18 22  2  0
 11 23  1  0
 13 23  1  0
 14 23  1  0
 12 24  1  0
 13 25  2  0
 15 26  2  0
 15 27  1  0
  1 28  1  0
 21 28  1  0
  3 29  1  0
  8 29  1  0
  4 30  1  0
 14 30  1  1
  5 31  1  0
 16 31  1  0
  8 32  1  0
 22 32  1  0
M  END
> <Source_Id>
D03432

> <Synonyms>
Cefuzonam (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefuzonam (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)O)\C4=CSC(=N)N4

> <MMDid>
32947

> <Molecular_Formula>
C16H15N7O5S4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.001752

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  7  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
 11  7  1  1
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 13  1  0
  8 14  1  1
 10 15  2  0
 12 16  1  1
 13 17  1  1
  9 18  1  1
 10 18  1  0
M  END
> <Source_Id>
D03433

> <Synonyms>
Celgosivir hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Celgosivir hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCC(=O)O[C@@H]1CC2CC[C@@H](O)[C@H]2[C@H](O)[C@H]1O

> <MMDid>
32948

> <Molecular_Formula>
C13H23ClO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.12340271

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  7  8  1  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  7 24  1  0
 15 24  1  1
M  END
> <Source_Id>
D03438

> <Synonyms>
Cephalexin hydrochloride (USP)
 Keftab (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cephalexin hydrochloride (USP)

> <Canonical_Smiles>
O.Cl.CC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
32949

> <Molecular_Formula>
C16H20ClN3O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.08122071

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 10 12  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  1
 13 20  1  1
 15 20  2  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
  9 22  2  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  7 27  1  0
  9 27  1  0
  8 28  1  0
 17 28  1  1
M  END
> <Source_Id>
D03439

> <Synonyms>
Cephaloglycin (USAN)
 Cephaloglycin dihydrate
 CEG
 Kefocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cephaloglycin (USAN)

> <Canonical_Smiles>
O.O.CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O)C(=O)O

> <MMDid>
32950

> <Molecular_Formula>
C18H23N3O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.120588

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  2  9  1  0
  3 10  2  0
  5 11  1  0
  8 12  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  7 16  1  0
  9 17  2  0
 10 17  1  0
 11 17  1  0
 12 18  1  0
 19 13  1  1
 19 20  1  0
 18 21  1  1
 14 22  1  0
 15 23  1  0
 18 23  1  0
 20 23  1  0
 20 24  2  0
 21 25  2  0
 21 26  1  0
 19 29  1  0
 16 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  END
> <Source_Id>
D03440

> <Synonyms>
Ceronapril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceronapril (USAN/INN)

> <Canonical_Smiles>
NCCCC[C@@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N2CCC[C@@H]2C(=O)O

> <MMDid>
32951

> <Molecular_Formula>
C21H33N2O6P

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.207625

$$$$

  SciTegic01210910592D

 94 98  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
 20 21  1  0
 29  1  1  1
  8 30  2  0
  9 30  1  0
 22 30  1  0
 12 31  2  0
 13 31  1  0
 23 31  1  0
 24 32  1  0
 27 32  2  0
 14 33  2  0
 15 33  1  0
 10 34  2  0
 32 34  1  0
 11 35  2  0
 34 35  1  0
 17 36  1  0
 37 16  1  1
 38 20  1  1
 39 22  1  1
 40 23  1  1
 41 24  1  1
 42 25  1  1
 43 26  1  1
 18 44  1  0
 19 45  1  0
 28 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 39 50  1  0
 36 51  1  1
 37 52  1  0
 38 53  1  0
 41 54  1  0
 42 55  1  0
 43 56  1  0
 40 57  1  0
 49 58  1  0
 44 59  2  0
 50 60  2  0
 27 61  1  0
 35 61  1  0
 28 62  1  0
 58 62  2  0
 36 63  1  0
 45 63  2  0
 41 64  1  0
 46 64  2  0
 37 65  1  0
 51 65  2  0
 38 66  1  0
 54 66  2  0
 39 67  1  0
 55 67  2  0
 40 68  1  0
 56 68  2  0
 43 69  1  0
 52 69  2  0
 42 70  1  0
 53 70  2  0
 49 71  1  1
 57 71  2  0
 29 72  1  0
 44 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  2  0
 47 77  1  0
 48 78  2  0
 48 79  1  0
 50 80  1  0
 51 81  1  0
 52 82  1  0
 53 83  1  0
 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  1  0
 33 92  1  0
  2 93  1  0
 21 93  1  0
 89 94  1  0
 90 94  2  0
 91 94  2  0
 92 94  1  0
M  END
> <Source_Id>
D03442

> <Synonyms>
Ceruletide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceruletide (USAN/INN)

> <Canonical_Smiles>
CSCC[C@@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](N=C(O)[C@@H](Cc3ccc(OS(=O)(=O)O)cc3)N=C(O)[C@@H](CC(=O)O)N=C(O)[C@@H](CCC(=N)O)N=C(O)[C@H]4CCC(=N4)O)[C@H](C)O)C(=N[C@H](CC(=O)O)C(=N[C@H](
Cc5ccccc5)C(=N)O)O)O

> <MMDid>
32952

> <Molecular_Formula>
C58H73N13O21S2

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
13

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1351.448544

$$$$

  SciTegic01210910592D

 99102  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
 20 21  1  0
 29  1  1  1
  8 30  2  0
  9 30  1  0
 22 30  1  0
 12 31  2  0
 13 31  1  0
 23 31  1  0
 24 32  1  0
 27 32  2  0
 14 33  2  0
 15 33  1  0
 10 34  2  0
 32 34  1  0
 11 35  2  0
 34 35  1  0
 17 36  1  0
 37 16  1  1
 38 20  1  1
 39 22  1  1
 40 23  1  1
 41 24  1  1
 42 25  1  1
 43 26  1  1
 18 44  1  0
 19 45  1  0
 28 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 39 50  1  0
 36 51  1  1
 37 52  1  0
 38 53  1  0
 41 54  1  0
 42 55  1  0
 43 56  1  0
 40 57  1  0
 49 58  1  0
 44 59  2  0
 50 60  2  0
 27 61  1  0
 35 61  1  0
 28 62  1  0
 58 62  2  0
 36 63  1  0
 45 63  2  0
 41 64  1  0
 46 64  2  0
 37 65  1  0
 51 65  2  0
 38 66  1  0
 54 66  2  0
 39 67  1  0
 55 67  2  0
 40 68  1  0
 56 68  2  0
 43 69  1  0
 52 69  2  0
 42 70  1  0
 53 70  2  0
 49 71  1  1
 57 71  2  0
 29 72  1  0
 44 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  2  0
 47 77  1  0
 48 78  2  0
 48 79  1  0
 50 80  1  0
 51 81  1  0
 52 82  1  0
 53 83  1  0
 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  1  0
 33 92  1  0
  2 93  1  0
 21 93  1  0
 89 94  1  0
 90 94  2  0
 91 94  2  0
 92 94  1  0
 95 97  1  0
 96 98  1  0
 97 99  1  0
 98 99  1  0
M  END
> <Source_Id>
D03443

> <Synonyms>
Ceruletide diethylamine (USAN)
 Tymtran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceruletide diethylamine (USAN)

> <Canonical_Smiles>
CCNCC.CSCC[C@@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](N=C(O)[C@@H](Cc3ccc(OS(=O)(=O)O)cc3)N=C(O)[C@@H](CC(=O)O)N=C(O)[C@@H](CCC(=N)O)N=C(O)[C@H]4CCC(=N4)O)[C@H](C)O)C(=N[C@H](CC(=O)O)C(=N
[C@H](Cc5ccccc5)C(=N)O)O)O

> <MMDid>
32953

> <Molecular_Formula>
C62H84N14O21S2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
14

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1424.537693

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 18 22  2  0
 19 22  1  0
 21 23  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
M  CHG  2  25  -1  27   1
M  END
> <Source_Id>
D03447

> <Synonyms>
Cetaben sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetaben sodium (USAN)

> <Canonical_Smiles>
[Na+].CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)[O-]

> <MMDid>
32954

> <Molecular_Formula>
C23H38NNaO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.280024

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Cl  0  5
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 25  2  0
 22 25  1  0
 24 25  1  0
  2 26  1  0
  3 26  1  0
 23 26  1  0
 24 26  1  0
M  CHG  2  26   1  27  -1
M  END
> <Source_Id>
D03448

> <Synonyms>
Cetalkonium chloride (USAN/INN)
 Zettyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetalkonium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <MMDid>
32955

> <Molecular_Formula>
C25H46ClN

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.33187671

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 12  1  0
 10 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 11 15  1  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
  4 17  1  0
 15 17  2  0
  9 18  1  0
 16 18  1  0
 12 19  1  0
 15 20  1  0
 10 21  1  0
 13 21  1  0
 11 22  1  0
 14 22  1  0
M  END
> <Source_Id>
D03449

> <Synonyms>
Cetamolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetamolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN=C(O)COc1ccccc1OCC(O)CNC(C)(C)C

> <MMDid>
32956

> <Molecular_Formula>
C16H27ClN2O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.16593571

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  1  0
 13 14  1  0
 10 15  2  0
  8 17  1  0
  9 17  1  0
 10 18  1  0
 16 18  2  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 12 21  1  0
 13 21  1  0
 20 22  2  0
 14 23  1  0
 20 23  1  0
 15 24  1  0
 16 24  1  0
 25 27  1  0
 26 28  1  0
 25 30  1  0
 26 30  1  0
 29 30  1  0
 27 31  2  0
 27 32  1  0
 28 33  2  0
 28 34  1  0
 29 35  2  0
 29 36  1  0
 30 37  1  0
M  END
> <Source_Id>
D03450

> <Synonyms>
Cetiedil citrate (USAN)
 Celsis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetiedil citrate (USAN)

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)O)C(=O)O.O=C(OCCN1CCCCCC1)C(C2CCCCC2)c3ccsc3

> <MMDid>
32957

> <Molecular_Formula>
C26H39NO9S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.234555

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  1  7  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  1  0
  8 11  1  0
 12  6  1  1
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
  7 17  2  0
 14 17  1  0
 14 18  2  0
 15 18  1  0
 13 19  2  0
 16 19  1  0
 13 20  1  0
 15 21  1  0
 12 22  1  0
 20 22  1  0
 21 22  1  0
 16 23  1  1
  9 24  2  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  2  0
 21 29  2  0
 22 30  1  1
M  END
> <Source_Id>
D03451

> <Synonyms>
Cetocycline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetocycline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(=O)C1=C(O)[C@@H](N)[C@H]2Cc3c(C)c4ccc(C)c(O)c4c(O)c3C(=O)[C@]2(O)C1=O

> <MMDid>
32958

> <Molecular_Formula>
C22H22ClNO7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.10848171

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
 10  6  1  1
  9 11  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  1  0
 13 16  2  0
  6 17  1  0
  7 18  2  0
 11 19  1  1
 13 20  1  0
M  END
> <Source_Id>
D03452

> <Synonyms>
Cetophenicol (USAN)
 Cetofenicol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetophenicol (USAN)

> <Canonical_Smiles>
CC(=O)c1ccc(cc1)[C@H](O)[C@H](CO)N=C(O)C(Cl)Cl

> <MMDid>
32959

> <Molecular_Formula>
C13H15Cl2NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.03781442

$$$$

  SciTegic01210910592D

 15 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
  9 15  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
D03459
DB01494

> <Synonyms>
Chloral betaine (USAN/INN)
Chloral betaine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Chloral betaine (USAN/INN)

> <Canonical_Smiles>
C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl

> <MMDid>
32960

> <Molecular_Formula>
C7H14Cl3NO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.99884213

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  3  4  1  0
  4  5  1  0
  3  6  3  0
  5  7  2  0
  2  8  1  0
  5  8  1  0
M  END
> <Source_Id>
D03460

> <Synonyms>
Cyanoacrylate (JAN)
 Mecrylate (USAN)
 Mecrilate (INN)
 Aron alpha A (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyanoacrylate (JAN)

> <Canonical_Smiles>
COC(=O)C(=C)C#N

> <MMDid>
32961

> <Molecular_Formula>
C5H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.032029

$$$$

  SciTegic01210910592D

111108  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 11 14  2  0
  7 15  1  0
  5 16  1  0
  9 17  1  0
 11 18  1  0
 15 19  2  0
 15 20  2  0
 21 23  1  0
 22 24  2  0
 21 26  2  0
 22 26  1  0
 23 27  2  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28 34  1  0
 31 34  2  0
 27 35  1  0
 25 36  1  0
 29 37  1  0
 31 38  1  0
 35 39  2  0
 35 40  2  0
 41 43  1  0
 42 44  2  0
 41 46  2  0
 42 46  1  0
 43 47  2  0
 44 47  1  0
 45 48  1  0
 46 49  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 48 54  1  0
 51 54  2  0
 47 55  1  0
 45 56  1  0
 49 57  1  0
 51 58  1  0
 55 59  2  0
 55 60  2  0
 61 63  1  0
 62 64  2  0
 61 66  2  0
 62 66  1  0
 63 67  2  0
 64 67  1  0
 65 68  1  0
 66 69  1  0
 68 69  1  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
 68 74  1  0
 71 74  2  0
 67 75  1  0
 65 76  1  0
 69 77  1  0
 71 78  1  0
 75 79  2  0
 75 80  2  0
 83 84  1  0
 83 86  1  0
 87 88  1  0
 81 89  1  0
 82 89  1  0
 85 89  1  0
 87 89  1  0
 84 90  1  0
 88 90  2  0
 85 91  1  0
 86 92  2  0
 86 93  1  0
 87 94  1  1
 88 95  1  0
 98 99  1  0
 98101  1  0
102103  1  0
 96104  1  0
 97104  1  0
100104  1  0
102104  1  0
 99105  1  0
103105  2  0
100106  1  0
101107  2  0
101108  1  0
102109  1  1
103110  1  0
M  CHG  3  18  -1  38  -1 111   2
M  END
> <Source_Id>
D03461

> <Synonyms>
Chloramphenicol pantothenate complex (USAN/INN)
 Pantofenicol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloramphenicol pantothenate complex (USAN/INN)

> <Canonical_Smiles>
[Ca+2].CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.OCC(N=C(O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O.OCC(N=C(O)C(Cl)Cl)C(O)c2ccc(cc2)N(=O)=O.OCC(N=C([O-])C(Cl)Cl)C(O)c3ccc(cc3)N(=O)=O.OCC(N=
C([O-])C(Cl)Cl)C(O)c4ccc(cc4)N(=O)=O

> <MMDid>
32962

> <Molecular_Formula>
C62H80CaCl8N10O30

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
10

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
8

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1764.21760288

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 10 15  2  0
  9 16  1  0
 10 16  1  0
  9 17  2  0
 10 18  1  0
 11 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D03462

> <Synonyms>
Chlordantoin (USAN)
 Clodantoin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlordantoin (USAN)

> <Canonical_Smiles>
CCCCC(CC)C1N=C(O)N(SC(Cl)(Cl)Cl)C1=O

> <MMDid>
32963

> <Molecular_Formula>
C11H17Cl3N2O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.00763213

$$$$

  SciTegic01210910592D

 56 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 15 23  1  0
 16 24  1  0
 19 25  2  0
 20 26  2  0
 21 27  2  0
 22 28  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 20 30  1  0
 17 31  1  0
 21 31  1  0
 18 32  1  0
 22 32  1  0
 19 33  1  0
 21 33  1  0
 20 34  1  0
 22 34  1  0
 35 37  1  0
 36 38  2  0
 35 39  2  0
 36 39  1  0
 37 40  2  0
 38 40  1  0
 39 41  1  0
 40 45  1  0
 42 45  1  0
 43 45  1  0
 44 45  2  0
 46 48  1  0
 47 49  2  0
 46 50  2  0
 47 50  1  0
 48 51  2  0
 49 51  1  0
 50 52  1  0
 51 56  1  0
 53 56  1  0
 54 56  1  0
 55 56  2  0
M  END
> <Source_Id>
D03463

> <Synonyms>
Chlorhexidine phosphanilate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorhexidine phosphanilate (USAN)

> <Canonical_Smiles>
Nc1ccc(cc1)P(=O)(O)O.Nc2ccc(cc2)P(=O)(O)O.Clc3ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc4ccc(Cl)cc4)cc3

> <MMDid>
32964

> <Molecular_Formula>
C34H46Cl2N12O6P2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
12

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.25155742

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  2  0
  6  8  1  0
  5  9  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source_Id>
D03464

> <Synonyms>
Chlorindanol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorindanol (USAN/INN)

> <Canonical_Smiles>
Oc1ccc(Cl)c2CCCc12

> <MMDid>
32965

> <Molecular_Formula>
C9H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.03419271

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  5  1  0
  4  5  1  0
M  END
> <Source_Id>
D03467

> <Synonyms>
Peracetic acid
 Acecide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Peracetic acid

> <Canonical_Smiles>
CC(=O)OO

> <MMDid>
32966

> <Molecular_Formula>
C2H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.016045

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8  9  2  0
 10 11  2  0
  6 12  1  0
  3 14  1  0
  7 14  1  0
  8 15  1  0
 13 15  2  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 16 18  1  0
 15 19  1  0
 11 20  1  0
 18 20  2  0
 14 21  1  0
 17 21  1  0
  4 22  1  0
  5 22  1  0
 12 22  1  0
M  END
> <Source_Id>
D03469

> <Synonyms>
Chloroquine hydrochloride (USP)
 Aralen hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloroquine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <MMDid>
32967

> <Molecular_Formula>
C18H28Cl3N3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.13488013

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  7  1  0
  4  8  2  0
  6  8  1  0
  7  8  1  0
  5  9  2  0
  6 10  2  0
M  END
> <Source_Id>
D03470

> <Synonyms>
Phtharal (JAN)
 o-Phthalaldehyde
 Disopa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phtharal (JAN)

> <Canonical_Smiles>
O=Cc1ccccc1C=O

> <MMDid>
32968

> <Molecular_Formula>
C8H6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.03678

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  2  0
  1  5  1  0
  2  6  2  0
  4  6  1  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  3 10  2  0
  5 10  1  0
  3 11  1  0
  6 16  1  0
  9 16  1  0
 12 16  2  0
 13 16  2  0
  7 17  1  0
 11 17  1  0
 14 17  2  0
 15 17  2  0
M  CHG  2  11  -1  18   1
M  END
> <Source_Id>
D03471

> <Synonyms>
Chlorothiazide sodium (USP)
 Diuril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorothiazide sodium (USP)

> <Canonical_Smiles>
[Na+].NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O

> <MMDid>
32969

> <Molecular_Formula>
C7H5ClN3NaO4S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.93077171

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  7 11  1  0
  3 12  2  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D03472
DB01243

> <Synonyms>
Chloroxine (USAN)
 Capitrol (TN)
Chloroxine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Chloroxine (USAN)

> <Canonical_Smiles>
Oc1c(Cl)cc(Cl)c2cccnc12

> <MMDid>
32970

> <Molecular_Formula>
C9H5Cl2NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.97481942

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  3  8  2  0
  4  8  1  0
  7  8  1  0
  5  9  2  0
  6  9  1  0
  1 10  1  0
  2 10  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
D03476

> <Synonyms>
Chlorphentermine hydrochloride (USAN)
 Pre-sate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorphentermine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(N)Cc1ccc(Cl)cc1

> <MMDid>
32971

> <Molecular_Formula>
C10H15Cl2N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.05815442

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  7  6  1  1
  8  6  1  1
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  2  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 15 17  1  0
 11 18  2  0
 13 19  1  0
 13 20  1  0
 21  1  1  1
  7 21  1  0
 14 21  1  0
  8 22  1  0
 18 22  1  0
 19 22  1  0
  9 23  1  0
 20 24  2  0
  2 25  1  0
  3 25  1  0
 15 25  1  1
 10 26  1  0
 16 27  2  0
 17 28  1  0
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D03477

> <Synonyms>
Chlortetracycline bisulfate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlortetracycline bisulfate (USP)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O.OS(=O)(=O)O

> <MMDid>
32972

> <Molecular_Formula>
C22H25ClN2O12S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.08167671

$$$$

  SciTegic01210910592D

 10  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cr  0  1
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
M  CHG  4   1  -1   2  -1   3  -1   4   3
M  END
> <Source_Id>
D03479

> <Synonyms>
Chromic chloride (USP)
 Chromic chloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chromic chloride (USP)

> <Canonical_Smiles>
O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cr+3]

> <MMDid>
32973

> <Molecular_Formula>
Cl3CrH12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.91046003

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 12  1  0
 10 12  2  0
  7 13  2  0
 10 13  1  0
 11 14  1  0
 12 14  1  0
  8 15  1  0
  9 15  1  0
 11 16  1  0
 15 16  1  0
 13 17  1  0
 14 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D03485

> <Synonyms>
Ciclafrine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclafrine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Oc1cccc(c1)C2CNC3(CCCCCC3)O2

> <MMDid>
32974

> <Molecular_Formula>
C15H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.13390671

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  5 12  1  0
 11 12  2  0
  6 13  2  0
 11 13  1  0
  7 14  2  0
  8 15  2  0
 14 15  1  0
 12 17  1  0
 14 17  1  0
 16 17  1  0
 13 18  1  0
  9 19  1  0
 16 19  2  0
 10 20  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
M  END
> <Source_Id>
D03486

> <Synonyms>
Ciclazindol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclazindol (USAN/INN)

> <Canonical_Smiles>
OC1(C2=NCCCN2c3ccccc13)c4cccc(Cl)c4

> <MMDid>
32975

> <Molecular_Formula>
C17H15ClN2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.08729071

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  2  9  2  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 11 14  1  0
 10 15  1  0
  6 16  2  0
  8 16  1  0
 13 17  1  0
  7 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D03487

> <Synonyms>
Cicletanine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cicletanine (USAN/INN)

> <Canonical_Smiles>
Cc1ncc2C(OCc2c1O)c3ccc(Cl)cc3

> <MMDid>
32976

> <Molecular_Formula>
C14H12ClNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.05565671

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  9  1  0
  7  9  1  0
  8  9  2  0
  5 10  1  0
  6 10  1  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
 11 13  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
M  END
> <Source_Id>
D03488
DB01188

> <Synonyms>
Ciclopirox (USP/INN)
 Loprox (TN)
 Penlac (TN)
Ciclopirox

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ciclopirox (USP/INN)

> <Canonical_Smiles>
CC1=CC(=O)N(O)C(=C1)C2CCCCC2

> <MMDid>
32977

> <Molecular_Formula>
C12H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.125929

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  6 11  1  0
  8 11  2  0
 10 11  1  0
  4 12  2  0
  9 12  1  0
  8 13  1  0
  9 13  1  0
  5 14  2  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D03489

> <Synonyms>
Cicloprofen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cicloprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc2c(Cc3ccccc23)c1

> <MMDid>
32978

> <Molecular_Formula>
C16H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.09938

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  3 15  1  0
  4 15  1  0
 12 15  1  0
 11 16  1  0
 13 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
 11 19  1  0
 14 19  1  0
 16 20  1  0
  9 21  1  0
 12 21  1  0
 10 22  1  0
 17 22  1  0
 13 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D03490

> <Synonyms>
Cicloprolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cicloprolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1

> <MMDid>
32979

> <Molecular_Formula>
C18H30ClNO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.18633671

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 16 17  1  0
 10 18  2  0
 17 18  1  0
 12 19  2  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D03491

> <Synonyms>
Cidoxepin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cidoxepin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13

> <MMDid>
32980

> <Molecular_Formula>
C19H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.13899171

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 13 16  1  0
 16 17  1  0
 13 18  1  0
 14 18  1  0
 15 18  1  0
 16 18  1  0
 11 19  1  0
 17 19  2  0
 12 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D03492

> <Synonyms>
Cifenline (USAN)
 Cibenzoline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cifenline (USAN)

> <Canonical_Smiles>
C1CN=C(N1)C2CC2(c3ccccc3)c4ccccc4

> <MMDid>
32981

> <Molecular_Formula>
C18H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.146998

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 13  2  0
  6 13  1  0
 11 13  1  0
  7 14  2  0
  8 14  1  0
 11 15  1  0
 15 16  1  0
  1 18  1  0
  9 18  1  0
 10 18  1  0
 12 18  1  0
 16 19  2  0
 17 19  1  0
 16 20  1  0
 17 21  2  0
 12 22  1  0
 14 22  1  0
 15 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D03493

> <Synonyms>
Ciglitazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciglitazone (USAN/INN)

> <Canonical_Smiles>
CC1(COc2ccc(CC3SC(=O)N=C3O)cc2)CCCCC1

> <MMDid>
32982

> <Molecular_Formula>
C18H23NO3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.139865

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
 10 12  1  0
 11 13  1  0
  8 16  1  0
 14 16  2  0
  6 17  2  0
  7 18  1  0
 17 18  1  0
 15 19  1  0
 16 19  1  0
  9 20  1  0
 14 21  1  0
 20 21  2  0
 10 22  1  0
 11 22  1  0
 15 22  1  0
 12 23  1  0
 13 23  1  0
 17 23  1  0
 18 24  2  0
 19 25  1  1
  1 26  1  0
 20 26  1  0
  2 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D03494

> <Synonyms>
Ciladopa hydrochloride (USAN)
 Tremerase (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciladopa hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(cc1OC)[C@@H](O)CN2CCN(CC2)C3=CC=CC=CC3=O

> <MMDid>
32983

> <Molecular_Formula>
C21H27ClN2O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.16593571

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  2  6  1  0
  7  8  1  0
  3 10  1  0
  9 11  2  0
  1 13  1  0
  4 14  1  0
  5 14  1  0
  7 15  1  0
 15 12  1  1
  6 16  2  0
  8 17  1  0
 16 18  1  0
 17 18  2  0
 14 19  2  0
 16 19  1  0
 15 20  1  0
 18 20  1  0
  9 21  1  0
 13 21  2  0
 11 22  1  0
 12 22  1  0
 13 22  1  0
 10 23  1  0
 17 23  1  0
 19 23  1  0
 20 24  2  0
M  END
> <Source_Id>
D03495

> <Synonyms>
Cilansetron (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilansetron (USAN/INN)

> <Canonical_Smiles>
Cc1nccn1C[C@@H]2CCc3c(C2=O)c4cccc5CCCn3c45

> <MMDid>
32984

> <Molecular_Formula>
C20H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.168462

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  2  6  1  0
  7  8  1  0
  3 10  1  0
  9 11  2  0
  1 13  1  0
  4 14  1  0
  5 14  1  0
  7 15  1  0
 15 12  1  1
  6 16  2  0
  8 17  1  0
 16 18  1  0
 17 18  2  0
 14 19  2  0
 16 19  1  0
 15 20  1  0
 18 20  1  0
  9 21  1  0
 13 21  2  0
 11 22  1  0
 12 22  1  0
 13 22  1  0
 10 23  1  0
 17 23  1  0
 19 23  1  0
 20 24  2  0
M  END
> <Source_Id>
D03496

> <Synonyms>
Cilansetron hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilansetron hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cc1nccn1C[C@@H]2CCc3c(C2=O)c4cccc5CCCn3c45

> <MMDid>
32985

> <Molecular_Formula>
C20H24ClN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.15570471

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  1  0
  1 15  1  0
  2 15  1  0
  8 16  2  0
  9 16  1  0
 12 16  1  0
 17 10  1  1
 18 13  1  1
 19 12  1  1
 14 20  1  0
 13 21  1  0
 22 15  1  1
 17 23  1  0
 18 24  1  0
 22 25  1  0
 19 26  1  0
 27 28  2  0
 27 29  1  0
 11 30  1  0
 27 30  1  0
 14 31  1  0
 23 31  2  0
 18 32  1  0
 20 32  2  0
 17 33  1  0
 25 33  2  0
 19 34  1  0
 24 34  2  0
  3 35  1  0
 22 35  1  0
 26 35  1  0
 20 36  1  0
 21 37  2  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  2  0
M  END
> <Source_Id>
D03497

> <Synonyms>
Cilengitide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilengitide (USAN/INN)

> <Canonical_Smiles>
CC(C)[C@H]1N(C)C(=O)[C@H](Cc2ccccc2)N=C(O)[C@@H](CC(=O)O)N=C(O)CN=C(O)[C@@H](CCCNC(=N)N)N=C1O

> <MMDid>
32986

> <Molecular_Formula>
C27H40N8O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.301997

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
  6 12  1  0
  7 13  1  0
  9 13  2  0
  8 14  1  0
  9 15  1  0
 14 15  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 15 19  1  0
 10 20  1  0
 16 20  1  0
 17 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D03499

> <Synonyms>
Cilobamine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilobamine mesylate (USAN)

> <Canonical_Smiles>
CC(C)NC1C2CCC(CC2)C1(O)c3ccc(Cl)c(Cl)c3.CS(=O)(=O)O

> <MMDid>
32987

> <Molecular_Formula>
C18H27Cl2NO4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.10378542

$$$$

  SciTegic01210910592D

 73 77  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 10 19  1  0
 24  2  1  1
 22 24  1  0
 25  3  1  1
 26  4  1  1
 11 27  2  0
 12 27  1  0
 13 28  2  0
 14 28  1  0
 15 29  2  0
 16 29  1  0
 20 30  1  0
 23 30  1  0
 17 31  2  0
 18 31  1  0
 21 32  1  0
 33 20  1  1
 21 34  1  0
 25 35  1  0
 26 36  1  0
 24 39  1  0
 38 39  1  0
 27 40  1  0
 37 41  1  0
 40 41  1  0
 28 42  1  0
 32 43  1  0
 33 44  1  0
 34 45  1  0
 37 46  1  0
 38 47  1  1
 35 48  1  0
 36 49  1  0
 32 50  1  1
 42 50  1  0
 35 51  1  0
 43 51  2  0
 36 52  1  1
 46 52  2  0
 37 53  1  0
 44 53  2  0
 45 54  1  0
 47 54  2  0
 23 55  1  0
 33 55  1  0
 48 55  1  0
 22 56  1  0
 38 56  1  0
 49 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  1
 34 61  1  1
 39 62  1  1
 40 63  1  1
 41 64  1  1
 42 65  2  0
 43 66  1  0
 44 67  1  0
 45 68  1  1
 46 69  1  0
 47 70  1  0
 48 71  2  0
 49 72  2  0
 19 73  1  0
 31 73  1  0
M  END
> <Source_Id>
D03500

> <Synonyms>
Cilofungin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilofungin (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H]2C[C@H](O)[C@@H](O)N=C(O)[C@H]3[C@H](O)[C@H](C)CN3C(=O)[C@H](N=C(O)C(N=C(O)[C@H]4C[C@H](O)CN4C(=O)C(N=C2O)[C@H](C)O)[C@@H](O)[C@H](O)c5ccc(O)cc5)[C@H](C)O

> <MMDid>
32988

> <Molecular_Formula>
C49H71N7O17

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.490648

$$$$

  SciTegic01210910592D

 55 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
  8 14  1  0
 15 16  2  0
  1 23  1  0
  2 23  1  0
 24 11  1  1
 20 24  1  0
 12 25  1  0
 13 25  1  0
 15 26  1  0
 17 26  2  0
 18 27  1  0
 21 27  1  0
 16 28  1  0
 14 29  1  0
 17 30  1  0
 28 30  2  0
 19 31  1  0
 22 32  2  0
 31 32  1  0
 33 18  1  1
 19 34  2  0
 28 34  1  0
 33 35  1  0
 29 36  1  0
 20 40  1  0
 24 40  1  0
 40 37  1  1
 23 41  1  0
 38 41  2  0
 30 42  1  0
 31 42  2  0
 32 43  1  0
 38 43  1  0
 29 44  1  1
 39 44  2  0
 35 45  2  0
 40 45  1  0
 21 46  1  0
 33 46  1  0
 36 46  1  0
 35 47  1  0
 36 48  2  0
 37 49  2  0
 37 50  1  0
 39 51  1  0
  3 52  1  0
 26 52  1  0
 27 53  1  1
 34 53  1  0
 25 54  1  0
 39 54  1  0
 22 55  1  0
 38 55  1  0
M  END
> <Source_Id>
D03501

> <Synonyms>
Ciluprevir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciluprevir (USAN/INN)

> <Canonical_Smiles>
COc1ccc2c(O[C@H]3C[C@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(N=C4O)C(=O)O)N=C(O)OC6CCCC6)cc(nc2c1)C7=CSC(=NC(C)C)N7

> <MMDid>
32989

> <Molecular_Formula>
C40H50N6O8S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.341085

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  5  9  2  0
  5 10  1  0
  6 10  1  0
  4 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  6 13  3  0
 11 14  1  0
  7 15  1  0
  8 15  1  0
 12 16  1  0
M  END
> <Source_Id>
D03502

> <Synonyms>
Cimaterol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cimaterol (USAN/INN)

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(N)c(c1)C#N

> <MMDid>
32990

> <Molecular_Formula>
C12H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.137162

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  5  9  1  0
  8  9  2  0
  6 11  3  0
  2 12  1  0
 10 12  2  0
  3 13  1  0
 10 13  1  0
  6 14  1  0
 10 14  1  0
  7 15  2  0
  8 15  1  0
  7 16  1  0
  9 16  1  0
  4 17  1  0
  5 17  1  0
M  END
> <Source_Id>
D03503

> <Synonyms>
Cimetidine hydrochloride (USP)
 Cimetidine hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cimetidine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN=C(NCCSCc1[nH]cnc1C)NC#N

> <MMDid>
32991

> <Molecular_Formula>
C10H17ClN6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.09239271

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  4  7  2  0
  6  8  1  0
  2  9  1  0
  5 10  2  0
  4 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
 16  1  1  1
  7 17  1  0
  8 17  1  0
 15 17  2  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 15 19  1  0
 13 20  2  0
 16 20  1  0
 12 21  2  0
 18 21  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 16 26  1  0
M  END
> <Source_Id>
D03504

> <Synonyms>
Cinacalcet (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinacalcet (USAN)

> <Canonical_Smiles>
C[C@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23

> <MMDid>
32992

> <Molecular_Formula>
C22H22F3N

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.1704336

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  7  2  0
  6  8  1  0
  2  9  1  0
  5 10  2  0
  4 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
 16  1  1  1
  7 17  1  0
  8 17  1  0
 15 17  2  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 15 19  1  0
 13 20  2  0
 16 20  1  0
 12 21  2  0
 18 21  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 16 26  1  0
M  END
> <Source_Id>
D03505

> <Synonyms>
Cinacalcet hydrochloride (JAN/USAN)
 Sensipar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinacalcet hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.C[C@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23

> <MMDid>
32993

> <Molecular_Formula>
C22H23ClF3N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.14711131

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
 13 14  2  0
  8 15  1  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 13 17  1  0
 11 18  2  0
 12 19  2  0
 18 19  1  0
 14 20  1  0
 18 21  1  0
 20 21  2  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 20 23  1  0
 16 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D03506

> <Synonyms>
Cinanserin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinanserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCCSc1ccccc1N=C(O)\C=C\c2ccccc2

> <MMDid>
32994

> <Molecular_Formula>
C20H25ClN2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.13761171

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  6 15  1  0
 12 15  2  0
 13 15  1  0
 12 16  1  0
 13 17  2  0
  7 18  1  0
 14 19  1  0
 16 20  2  0
 17 20  1  0
  8 21  1  0
  9 21  1  0
 14 21  1  0
 10 22  1  0
 11 22  1  0
 18 22  1  0
 18 23  2  0
 19 24  2  0
  2 25  1  0
 16 25  1  0
  3 26  1  0
 17 26  1  0
  4 27  1  0
 20 27  1  0
  5 28  1  0
 19 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
M  END
> <Source_Id>
D03507

> <Synonyms>
Cinepazet maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinepazet maleate (USAN)

> <Canonical_Smiles>
CCOC(=O)CN1CCN(CC1)C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2.OC(=O)\C=C/C(=O)O

> <MMDid>
32995

> <Molecular_Formula>
C24H32N2O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.205698

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  5  6  1  0
  4  7  2  0
  2  9  1  0
  4  9  1  0
  8  9  2  0
  3 10  2  0
  8 10  1  0
  5 11  1  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 12 14  2  0
 12 15  1  0
M  END
> <Source_Id>
D03508

> <Synonyms>
Cinflumide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinflumide (USAN/INN)

> <Canonical_Smiles>
OC(=NC1CC1)\C=C\c2cccc(F)c2

> <MMDid>
32996

> <Molecular_Formula>
C12H12FNO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.0902922

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  1  0
  8 14  2  0
 15  7  1  1
 14 15  1  0
 16 10  1  1
 15 16  1  0
 17  9  1  1
 16 17  1  0
 18 11  1  1
 17 18  1  0
 19  2  1  1
 12 19  1  0
 18 19  1  0
  3 20  1  0
 13 20  1  0
 19 20  1  0
 20 21  1  1
M  END
> <Source_Id>
D03509

> <Synonyms>
Cingestol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cingestol (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
32997

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
  1 16  1  0
 10 17  2  0
 11 17  1  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 16 19  1  0
 18 19  1  0
  2 20  1  0
 15 20  1  0
 16 20  1  0
 19 21  1  0
M  END
> <Source_Id>
D03510

> <Synonyms>
Cinnamedrine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinnamedrine (USAN/INN)

> <Canonical_Smiles>
CC(C(O)c1ccccc1)N(C)C\C=C\c2ccccc2

> <MMDid>
32998

> <Molecular_Formula>
C19H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.177964

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  4 12  2  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
  2 16  1  0
 13 16  1  0
  3 17  1  0
 10 17  1  0
 11 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D03512

> <Synonyms>
Cinoxate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinoxate (USAN/INN)

> <Canonical_Smiles>
CCOCCOC(=O)\C=C\c1ccc(OC)cc1

> <MMDid>
32999

> <Molecular_Formula>
C14H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.12051

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  6  9  1  0
  8  9  2  0
  5 10  2  0
  8 10  1  0
  7 11  1  0
 10 12  1  0
  2 13  1  0
 11 13  2  0
 11 14  1  0
M  END
> <Source_Id>
D03513

> <Synonyms>
Cinromide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinromide (USAN/INN)

> <Canonical_Smiles>
CCN=C(O)\C=C\c1cccc(Br)c1

> <MMDid>
33000

> <Molecular_Formula>
C11H12BrNO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.0102266

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  5 13  1  0
  9 14  1  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 15 19  2  0
 16 19  1  0
 17 19  1  0
 14 20  2  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 15 23  1  0
 21 23  1  0
 20 24  1  0
 22 24  1  0
 23 24  1  0
 21 25  2  0
 22 26  2  0
M  END
> <Source_Id>
D03514

> <Synonyms>
Cintazone (USAN)
 Cinnopentazone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cintazone (USAN)

> <Canonical_Smiles>
CCCCCC1C(=O)N2C=C(c3ccccc3)c4ccccc4N2C1=O

> <MMDid>
33001

> <Molecular_Formula>
C22H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.168128

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  6 12  1  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 10 14  1  0
 11 14  1  0
  3 15  1  0
  7 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
  2 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D03515

> <Synonyms>
Cioteronel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cioteronel (USAN/INN)

> <Canonical_Smiles>
CCC(CCCCC1CCC2CC(=O)CC12)OC

> <MMDid>
33002

> <Molecular_Formula>
C16H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.20893

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  7  1  0
  2  7  1  0
  5  7  1  0
  3  8  1  0
  4  8  1  0
  6  8  1  0
  9 10  2  0
  9 11  1  0
 12 14  2  0
  9 15  1  0
 12 15  1  0
 10 16  1  0
 12 16  1  0
  5 17  1  0
 10 17  1  0
 13 17  1  0
  6 18  1  0
 11 18  1  0
 13 18  1  0
 11 19  2  0
 13 20  2  0
M  END
> <Source_Id>
D03516

> <Synonyms>
Cipamfylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cipamfylline (USAN/INN)

> <Canonical_Smiles>
N=C1NC2=C(N1)C(=O)N(CC3CC3)C(=O)N2CC4CC4

> <MMDid>
33003

> <Molecular_Formula>
C13H17N5O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.138225

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 15  1  0
 10 15  1  0
 13 15  1  0
 16 13  1  1
 17 14  1  1
 16 17  1  0
 17 18  1  0
 16 19  1  0
  1 22  1  0
  2 22  1  0
 20 22  1  0
 18 23  2  0
  3 24  1  0
 21 24  1  0
 22 24  1  0
 11 25  1  0
 12 25  1  0
 19 25  1  0
 14 26  1  0
 20 26  1  0
 21 26  1  0
 18 27  1  0
 19 28  2  0
 20 29  2  0
 21 30  2  0
 23 31  1  0
M  END
> <Source_Id>
D03517

> <Synonyms>
Cipemastat (USAN/INN)
 Trocade (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cipemastat (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)N(C[C@H]([C@H](CC2CCCC2)C(=O)N3CCCCC3)C(=NO)O)C(=O)C1(C)C

> <MMDid>
33004

> <Molecular_Formula>
C22H36N4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.268571

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  3  0
  5  7  1  0
 11  6  1  1
  8 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  2  0
 12 13  1  1
  1 14  1  0
  2 14  1  0
  3 14  1  0
  7 14  1  0
  9 15  1  0
 10 15  2  0
 10 16  1  0
 13 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
D03518

> <Synonyms>
Cipralisant maleate (USAN)
 Perceptin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cipralisant maleate (USAN)

> <Canonical_Smiles>
CC(C)(C)CCC#C[C@H]1C[C@@H]1c2cnc[nH]2.OC(=O)\C=C/C(=O)O

> <MMDid>
33005

> <Molecular_Formula>
C18H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.173608

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  2  9  1  0
 10 11  1  0
  7 15  1  0
  8 15  1  0
 13 15  1  0
  5 16  1  0
 12 16  2  0
 17  4  1  1
 14 17  1  0
  6 18  2  0
 12 18  1  0
  9 19  1  0
 10 19  1  0
 19 16  1  1
 17 19  1  0
 11 20  1  0
 13 20  1  0
 14 20  1  0
 18 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D03519

> <Synonyms>
Ciprefadol succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciprefadol succinate (USAN)

> <Canonical_Smiles>
OC(=O)CCC(=O)O.Oc1cccc(c1)[C@@]23CCCC[C@@H]2CN(CC4CC4)CC3

> <MMDid>
33006

> <Molecular_Formula>
C23H33NO5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.235874

$$$$

  SciTegic01210910592D

 37 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  5 14  1  0
  6 14  1  0
  7 15  1  0
  9 15  1  0
 16 11  1  1
 17 10  1  1
 16 17  1  0
  9 18  2  0
 10 19  1  0
 18 19  1  0
 12 20  1  0
 13 21  1  0
 22 11  1  1
 14 23  1  0
  1 24  1  0
  2 24  1  0
 25  3  1  1
  8 25  1  0
 18 25  1  0
 26  4  1  1
 12 26  1  0
 16 26  1  0
 17 27  1  0
 20 27  1  0
 25 27  1  0
 28 21  1  1
 22 28  1  0
 26 28  1  0
 19 29  1  1
 27 30  1  1
 15 31  2  0
 20 32  1  1
 21 33  2  0
 23 34  2  0
 13 35  1  0
 23 35  1  0
 22 36  1  0
 24 36  1  0
 24 37  1  0
 28 37  1  0
M  END
> <Source_Id>
D03520

> <Synonyms>
Ciprocinonide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciprocinonide (USAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COC(=O)C6CC6

> <MMDid>
33007

> <Molecular_Formula>
C28H34F2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.2272614

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  1 12  1  0
  2 12  1  0
 11 12  1  0
  7 13  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 11 17  1  0
  9 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D03521

> <Synonyms>
Ciprofibrate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciprofibrate (USAN/INN)

> <Canonical_Smiles>
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O

> <MMDid>
33008

> <Molecular_Formula>
C13H14Cl2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.03200042

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 11 12  2  0
  8 16  2  0
 13 16  1  0
 14 16  1  0
  9 17  1  0
 11 17  1  0
 18 12  1  1
 19 13  1  1
 18 19  1  0
 15 20  1  0
 18 20  1  0
 10 21  1  0
 22  2  1  1
 14 22  1  0
 15 22  1  0
 19 22  1  0
 17 23  1  1
 20 24  1  1
 21 25  2  0
 21 26  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 33 36  1  0
 37 38  2  0
 34 42  2  0
 39 42  1  0
 40 42  1  0
 35 43  1  0
 37 43  1  0
 44 38  1  1
 45 39  1  1
 44 45  1  0
 41 46  1  0
 44 46  1  0
 36 47  1  0
 48 28  1  1
 40 48  1  0
 41 48  1  0
 45 48  1  0
 43 49  1  1
 46 50  1  1
 47 51  2  0
 47 52  1  0
M  CHG  3  26  -1  52  -1  53   2
M  END
> <Source_Id>
D03522

> <Synonyms>
Ciprostene calcium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciprostene calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@]2(C)C\C(=C/CCCC(=O)[O-])\C[C@@H]12.CCCCC[C@@H](O)\C=C\[C@@H]3[C@@H](O)C[C@]4(C)C\C(=C/CCCC(=O)[O-])\C[C@@H]34

> <MMDid>
33009

> <Molecular_Formula>
C44H70CaO8

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.4696612

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 11  1  0
 10 11  2  0
  7 12  2  0
 10 12  1  0
 13  8  1  1
  9 14  1  0
 13 14  1  0
 15 11  1  1
 13 15  1  0
  1 16  1  0
  2 16  1  0
 15 16  1  0
 12 17  1  0
 14 18  1  1
M  END
> <Source_Id>
D03523

> <Synonyms>
Ciramadol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciramadol (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]([C@@H]1CCCC[C@@H]1O)c2cccc(O)c2

> <MMDid>
33010

> <Molecular_Formula>
C15H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.172879

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 11  1  0
 10 11  2  0
  7 12  2  0
 10 12  1  0
 13  8  1  1
  9 14  1  0
 13 14  1  0
 15 11  1  1
 13 15  1  0
  1 16  1  0
  2 16  1  0
 15 16  1  0
 12 17  1  0
 14 18  1  1
M  END
> <Source_Id>
D03524

> <Synonyms>
Ciramadol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciramadol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)[C@@H]([C@@H]1CCCC[C@@H]1O)c2cccc(O)c2

> <MMDid>
33011

> <Molecular_Formula>
C15H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.14955671

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4 12  1  0
  8 12  2  0
  8 13  1  0
 10 14  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  5 17  1  0
 13 17  2  0
 18  9  1  1
 13 19  1  0
 18 19  1  0
 12 20  1  0
 15 21  1  0
 16 22  1  0
  6 23  1  0
 11 23  2  0
  7 24  1  0
  9 24  1  0
 11 24  1  0
 10 25  1  0
 19 25  1  1
 17 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D03526

> <Synonyms>
Cisconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cisconazole (USAN/INN)

> <Canonical_Smiles>
Fc1ccc2S[C@@H](Cn3ccnc3)[C@@H](OCc4c(F)cccc4F)c2c1

> <MMDid>
33012

> <Molecular_Formula>
C19H15F3N2OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.0857186

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D03527

> <Synonyms>
Citenamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citenamide (USAN/INN)

> <Canonical_Smiles>
OC(=N)C1c2ccccc2C=Cc3ccccc13

> <MMDid>
33013

> <Molecular_Formula>
C16H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.099714

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  2  0
 25 31  1  0
 27 31  1  0
 29 31  1  0
M  CHG  4  18   1  21  -1  25  -1  32   1
M  END
> <Source_Id>
D03528

> <Synonyms>
Citicoline sodium (USAN)
 CerAxon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citicoline sodium (USAN)

> <Canonical_Smiles>
[Na+].C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
33014

> <Molecular_Formula>
C14H25N4NaO11P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.08928

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  2  0
 12 13  1  0
  7 14  1  0
 11 15  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 16 17  2  0
 15 18  1  0
  8 19  1  0
 12 19  1  0
  9 20  2  0
 16 20  1  0
  3 21  1  0
  4 21  1  0
 10 21  1  0
 17 22  1  0
M  END
> <Source_Id>
D03529

> <Synonyms>
Clamoxyquin hydrochloride (USAN)
 Clamoxyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clamoxyquin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O

> <MMDid>
33015

> <Molecular_Formula>
C17H26Cl3N3O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.11414513

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  4 12  2  0
  8 12  1  0
  6 13  1  0
 10 13  2  0
  5 14  2  0
 12 14  1  0
 10 15  1  0
  7 16  1  0
 15 16  2  0
 11 17  1  0
 14 18  1  0
 15 18  1  0
 13 19  1  0
  1 20  1  0
 16 20  1  0
 17 20  1  0
  9 21  1  0
 11 21  1  0
 18 21  1  0
 17 22  2  0
M  END
> <Source_Id>
D03531

> <Synonyms>
Clazolam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clazolam (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CN2CCc3ccccc3C2c4cc(Cl)ccc14

> <MMDid>
33016

> <Molecular_Formula>
C18H17ClN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10294071

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 11  1  0
 10 12  2  0
  1 13  1  0
  9 13  1  0
 10 13  1  0
  6 14  1  0
  8 14  1  0
 10 14  1  0
  9 15  2  0
M  END
> <Source_Id>
D03532

> <Synonyms>
Clazolimine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clazolimine (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CN(C1=N)c2ccc(Cl)cc2

> <MMDid>
33017

> <Molecular_Formula>
C10H10ClN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.05123971

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  8 14  1  0
 10 14  1  0
 13 14  1  0
  7 15  1  0
 13 15  2  0
  9 16  1  0
 11 18  1  0
 15 19  1  0
  8 20  3  0
  9 21  2  0
 16 22  2  0
 17 22  1  0
 12 23  1  0
 17 23  1  0
 21 23  1  0
 16 24  1  0
 17 25  2  0
M  END
> <Source_Id>
D03533

> <Synonyms>
Clazuril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clazuril (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)N(N=C1)c2ccc(C(C#N)c3ccc(Cl)cc3)c(Cl)c2

> <MMDid>
33018

> <Molecular_Formula>
C17H10Cl2N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.01808142

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
  5 14  2  0
  6 14  1  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
 11 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
 12 19  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 20 23  2  0
  9 24  1  0
 10 24  1  0
 13 24  1  0
 20 25  1  0
  1 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D03534

> <Synonyms>
Clebopride (USAN)
 Cleboril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clebopride (USAN)

> <Canonical_Smiles>
COc1cc(N)c(Cl)cc1C(=NC2CCN(Cc3ccccc3)CC2)O

> <MMDid>
33019

> <Molecular_Formula>
C20H24ClN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.15570471

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 12  1  0
 11 13  2  0
  6 15  1  0
 14 16  1  0
  7 17  2  0
  8 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  9 20  1  0
 20 14  1  1
 21  1  1  1
 17 21  1  0
 18 21  1  0
 19 22  1  0
  2 23  1  0
 15 23  1  0
 20 23  1  0
 16 24  1  0
 21 24  1  0
M  END
> <Source_Id>
D03535

> <Synonyms>
Clemastine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clemastine (USAN)

> <Canonical_Smiles>
CN1CCC[C@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
33020

> <Molecular_Formula>
C21H26ClNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.17029171

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
 11 12  1  0
  1 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  1  0
 13 16  2  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 18 19  2  0
 21 15  1  1
 20 21  1  0
 20 22  1  0
 16 23  1  0
  2 24  1  0
  3 24  1  0
 11 24  1  0
 12 25  1  0
 18 25  1  0
 22 25  1  0
 14 26  2  0
 22 27  2  0
  4 28  1  0
 17 28  1  0
 14 29  1  0
 20 29  1  1
 19 30  1  0
 21 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D03536

> <Synonyms>
Clentiazem maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clentiazem maleate (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)[C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C.OC(=O)\C=C/C(=O)O

> <MMDid>
33021

> <Molecular_Formula>
C26H29ClN2O8S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.13331671

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  5  3  1  1
  5  7  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  6 11  1  1
  8 12  2  0
 10 12  1  0
  2 13  1  0
  9 13  1  1
 10 13  1  0
  3 14  1  0
  7 15  1  1
  8 16  1  0
 10 17  2  0
  5 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D03537

> <Synonyms>
Clevudine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clevudine (USAN)

> <Canonical_Smiles>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)C(=O)N=C1O

> <MMDid>
33022

> <Molecular_Formula>
C10H13FN2O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.0808512

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  7 11  1  0
  3 12  2  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D03538
DB04815

> <Synonyms>
Clioquinol (USP/INN)
Clioquinol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clioquinol (USP/INN)

> <Canonical_Smiles>
Oc1c(I)cc(Cl)c2cccnc12

> <MMDid>
33023

> <Molecular_Formula>
C9H5ClINO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.91043471

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  2  9  2  0
  3  9  1  0
  6 10  2  0
  7 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 13 18  1  0
 11 19  1  0
 15 19  1  0
  8 20  2  0
 15 21  2  0
  8 22  1  0
 14 22  1  0
M  END
> <Source_Id>
D03539

> <Synonyms>
Clioxanide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clioxanide (USAN/INN)

> <Canonical_Smiles>
CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc2ccc(Cl)cc2

> <MMDid>
33024

> <Molecular_Formula>
C15H10ClI2NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.84385771

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  2  0
  2  6  2  0
  1  8  1  0
  4  9  1  0
  7  9  2  0
  8  9  1  0
  5 10  1  0
  7 11  1  0
 10 11  2  0
  3 12  2  0
 10 13  1  0
 12 13  1  0
  8 14  1  0
 11 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
  6 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D03540

> <Synonyms>
Cliprofen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cliprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(C(=O)c2cccs2)c(Cl)c1

> <MMDid>
33025

> <Molecular_Formula>
C14H11ClO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.01174371

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
 12  1  1  1
  7 12  1  0
  2 13  1  0
  5 14  1  0
  8 14  1  0
 15  7  1  1
 16  9  1  1
 15 16  1  0
  8 17  2  0
  9 18  1  0
 17 18  1  0
 11 19  1  0
 10 20  1  0
 12 21  1  0
 21 19  1  1
 22  3  1  1
 10 22  1  0
 15 22  1  0
 21 22  1  0
 23  4  1  1
  6 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 23 24  1  0
 24 25  1  1
 18 26  1  1
 13 27  2  0
 14 28  2  0
 19 29  2  0
 20 30  1  1
 11 31  1  0
 13 31  1  0
M  END
> <Source_Id>
D03541

> <Synonyms>
Clocortolone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clocortolone acetate (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C

> <MMDid>
33026

> <Molecular_Formula>
C24H30ClFO5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.17658091

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  1  0
  1  8  1  0
  5  8  2  0
  2  9  2  0
  6  9  1  0
  3 10  1  0
  5 11  1  0
 10 11  2  0
  4 12  2  0
  8 12  1  0
  7 13  1  0
 10 15  1  0
 11 16  1  0
  6 17  2  0
 13 18  2  0
 14 18  1  0
  7 19  1  0
 14 19  1  0
 17 19  1  0
 13 20  1  0
 14 21  2  0
  9 22  1  0
 12 22  1  0
M  END
> <Source_Id>
D03542

> <Synonyms>
Clodanolene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clodanolene (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)N(C1)\N=C\c2oc(cc2)c3ccc(Cl)c(Cl)c3

> <MMDid>
33027

> <Molecular_Formula>
C14H9Cl2N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.00209742

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
  9 14  1  0
 13 14  2  0
  7 15  2  0
  8 15  1  0
 10 16  1  0
 13 17  1  0
 16 17  2  0
 14 19  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 12 21  1  0
 16 21  1  0
 18 21  1  0
 15 22  1  0
 17 22  1  0
 18 22  1  0
 18 23  2  0
M  END
> <Source_Id>
D03543

> <Synonyms>
Clodazon hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clodazon hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CN(C)CCCN1C(=O)N(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
33028

> <Molecular_Formula>
C18H23Cl2N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.11673242

$$$$

  SciTegic01210910592D

 17 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  6 10  2  0
  1 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
M  CHG  4   4  -1   5  -1  12   1  13   1
M  END
> <Source_Id>
D03544

> <Synonyms>
Sodium clodronate hydrate (JAN)
 Clodronate disodium (USAN)
 Bonefos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium clodronate hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.[Na+].[Na+].OP(=O)(O)C(Cl)(Cl)P(=O)([O-])[O-]

> <MMDid>
33029

> <Molecular_Formula>
CH10Cl2Na2O10P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.89216942

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  6 10  2  0
  1 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
M  END
> <Source_Id>
D03545
DB00720

> <Synonyms>
Clodronic acid (USAN/INN)
Clodronate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clodronic acid (USAN/INN)

> <Canonical_Smiles>
OP(=O)(O)C(Cl)(Cl)P(=O)(O)O

> <MMDid>
33030

> <Molecular_Formula>
CH4Cl2O6P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.88601942

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
 10 11  1  0
  4 12  1  1
  7 13  1  0
  2 14  2  0
  5 14  1  0
  7 15  1  0
 10 15  2  0
  8 16  2  0
 10 16  1  0
  2 17  1  0
  8 17  1  0
  9 17  1  1
  1 18  1  0
  6 19  1  1
  3 20  1  0
  9 20  1  0
M  END
> <Source_Id>
D03546

> <Synonyms>
Clofarabine (USAN/INN)
 Clolar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofarabine (USAN/INN)

> <Canonical_Smiles>
Nc1nc(Cl)nc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@H]3F

> <MMDid>
33031

> <Molecular_Formula>
C10H11ClFN5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.05344591

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 14 16  1  0
 15 17  2  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 20  2  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 21 22  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
 19 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
 27 28  2  0
M  CHG  2  23   1  24  -1
M  END
> <Source_Id>
D03547

> <Synonyms>
Clofilium phosphate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofilium phosphate (USAN/INN)

> <Canonical_Smiles>
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.OP(=O)(O)[O-]

> <MMDid>
33032

> <Molecular_Formula>
C21H39ClNO4P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.23052371

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  7 10  2  0
  7 11  1  0
  6 12  1  0
 11 12  2  0
 11 14  1  0
  8 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  0
  9 20  1  0
 13 20  1  0
 10 21  1  0
 13 21  2  0
 13 22  1  0
M  END
> <Source_Id>
D03548

> <Synonyms>
Cloflucarban (USAN)
 Halocarban (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloflucarban (USAN)

> <Canonical_Smiles>
OC(=Nc1ccc(Cl)c(c1)C(F)(F)F)Nc2ccc(Cl)cc2

> <MMDid>
33033

> <Molecular_Formula>
C14H9Cl2F3N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.00440302

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
 12 17  1  0
 18 13  1  1
 19  7  1  1
 18 19  1  0
 20  8  1  1
 18 20  1  0
 12 21  2  0
 13 22  2  0
 21 22  1  0
 23  4  1  1
  9 23  1  0
 19 23  1  0
 21 23  1  0
 24  5  1  1
 10 24  1  0
 20 24  1  0
 11 25  1  0
 14 25  1  0
 24 25  1  0
 22 26  1  0
 14 27  2  0
 15 28  2  0
 16 29  2  0
 15 30  1  0
 17 30  1  1
 16 31  1  0
 25 31  1  1
M  END
> <Source_Id>
D03549

> <Synonyms>
Clogestone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clogestone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@]4(OC(=O)C)C(=O)C)[C@H]3C=C(Cl)C2=C1

> <MMDid>
33034

> <Molecular_Formula>
C25H33ClO5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20165271

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 13  1  1  1
 10 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
 11 16  1  0
 17 12  1  1
 18  7  1  1
 17 18  1  0
 19 10  1  1
 17 19  1  0
 11 20  2  0
 12 21  2  0
 20 21  1  0
 22  4  1  1
  8 22  1  0
 18 22  1  0
 20 22  1  0
 23  5  1  1
  9 23  1  0
 19 23  1  0
 13 24  1  0
 14 24  1  0
 23 24  1  0
 21 25  1  0
 14 26  2  0
 15 27  2  0
 16 28  2  0
 15 29  1  0
 24 29  1  1
M  END
> <Source_Id>
D03550

> <Synonyms>
Clomegestone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomegestone acetate (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(OC(=O)C)C(=O)C

> <MMDid>
33035

> <Molecular_Formula>
C24H31ClO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.19108771

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
 12  1  1  1
  9 12  1  0
  2 13  1  0
  5 14  1  0
 10 14  1  0
 15 11  1  1
 16  6  1  1
 15 16  1  0
 17  9  1  1
 15 17  1  0
 10 18  2  0
 11 19  1  0
 18 19  1  0
 12 20  1  0
 20 13  1  1
 21  3  1  1
  7 21  1  0
 16 21  1  0
 18 21  1  0
 22  4  1  1
  8 22  1  0
 17 22  1  0
 20 22  1  0
 19 23  1  1
 13 24  2  0
 14 25  2  0
M  END
> <Source_Id>
D03551

> <Synonyms>
Clometherone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clometherone (USAN/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1C(=O)C

> <MMDid>
33036

> <Molecular_Formula>
C22H31ClO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.20125771

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  7 10  1  0
  9 11  2  0
  5 12  1  0
  9 12  1  0
  8 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D03552

> <Synonyms>
Clominorex (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clominorex (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(cc1)C2CNC(=N)O2

> <MMDid>
33037

> <Molecular_Formula>
C9H9ClN2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.04034071

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  5  7  2  0
  5  8  2  0
  6  9  2  0
  6 10  2  0
  2 11  1  0
  5 11  1  0
  3 12  1  0
  6 12  1  0
M  END
> <Source_Id>
D03553

> <Synonyms>
Clonitrate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clonitrate (USAN/INN)

> <Canonical_Smiles>
ClCC(CON(=O)=O)ON(=O)=O

> <MMDid>
33038

> <Molecular_Formula>
C3H5ClN2O6

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.98361571

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  1 10  1  0
  8 11  1  0
  9 11  1  0
  4 12  1  0
  5 13  1  0
 10 13  2  0
  6 14  2  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
  7 18  2  0
 15 18  1  0
 14 19  1  0
 15 19  1  0
  8 20  1  0
 11 21  1  0
 16 22  2  0
  9 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D03554

> <Synonyms>
Clonixeril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clonixeril (USAN/INN)

> <Canonical_Smiles>
Cc1c(Cl)cccc1Nc2ncccc2C(=O)OCC(O)CO

> <MMDid>
33039

> <Molecular_Formula>
C16H17ClN2O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.08768571

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  2  0
 12 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
M  END
> <Source_Id>
D03555

> <Synonyms>
Clonixin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clonixin (USAN/INN)

> <Canonical_Smiles>
Cc1c(Cl)cccc1Nc2ncccc2C(=O)O

> <MMDid>
33040

> <Molecular_Formula>
C13H11ClN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.05090571

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  2  0
  5 13  1  0
  6 14  1  0
 15 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 17 20  1  0
 18 20  1  0
 19 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D03557

> <Synonyms>
Cloperastine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloperastine (INN)

> <Canonical_Smiles>
Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3

> <MMDid>
33041

> <Molecular_Formula>
C20H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.15464171

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 16  1  0
 15 16  2  0
  6 17  2  0
 15 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
 18 20  1  0
 16 22  1  0
 19 23  1  0
 21 23  2  0
  9 24  1  0
 11 24  1  0
 12 24  1  0
 13 25  1  0
 14 25  1  0
 17 25  1  0
 10 26  1  0
 20 26  1  0
 21 26  1  0
 20 27  2  0
 21 28  1  0
M  END
> <Source_Id>
D03558

> <Synonyms>
Cloperidone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloperidone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1=Nc2ccccc2C(=O)N1CCCN3CCN(CC3)c4cccc(Cl)c4

> <MMDid>
33042

> <Molecular_Formula>
C21H24Cl2N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.12763142

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 10  1  0
  7 11  2  0
M  END
> <Source_Id>
D03559

> <Synonyms>
Clopidol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopidol (USAN/INN)

> <Canonical_Smiles>
CC1=C(Cl)C(=O)C(=C(C)N1)Cl

> <MMDid>
33043

> <Molecular_Formula>
C7H7Cl2NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.99046942

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  7  9  2  0
  2 10  1  0
  7 11  1  0
  8 11  1  0
 10 11  2  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  8 14  1  0
 12 15  1  0
  9 16  1  0
 10 16  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
D03560

> <Synonyms>
Clopirac (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopirac (USAN/INN)

> <Canonical_Smiles>
Cc1cc(CC(=O)O)c(C)n1c2ccc(Cl)cc2

> <MMDid>
33044

> <Molecular_Formula>
C14H14ClNO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.07130671

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  1  0
  3 11  1  0
  7 11  1  0
 12  8  1  1
 13  4  1  1
 12 13  1  0
  7 14  2  0
  8 15  2  0
 14 15  1  0
  9 16  1  0
 10 17  1  0
 18 12  1  1
 16 18  1  0
 19  1  1  1
  5 19  1  0
 14 19  1  0
 18 19  1  0
 20  2  1  1
  9 20  1  0
 13 20  1  0
  6 21  1  0
 17 21  1  0
 20 21  1  0
 15 22  1  0
 10 23  1  0
 11 24  2  0
 16 25  1  1
 17 26  2  0
 21 27  1  1
M  END
> <Source_Id>
D03561

> <Synonyms>
Cloprednol (USAN/INN)
 Cloradryn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloprednol (USAN/INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](C=C(Cl)C4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
33045

> <Molecular_Formula>
C21H25ClO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.13905271

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  CHG  2  20  -1  23   1
M  END
> <Source_Id>
D03562

> <Synonyms>
Clorazepate monopotassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorazepate monopotassium (USAN)

> <Canonical_Smiles>
[K+].OC(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3N=C1[O-]

> <MMDid>
33046

> <Molecular_Formula>
C16H10ClKN2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.00170261

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
  3 12  2  0
  1 13  1  0
  3 13  1  0
  2 14  1  0
  3 14  1  0
M  END
> <Source_Id>
D03563

> <Synonyms>
Clorethate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorethate (USAN/INN)

> <Canonical_Smiles>
ClC(Cl)(Cl)COC(=O)OCC(Cl)(Cl)Cl

> <MMDid>
33047

> <Molecular_Formula>
C5H4Cl6O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.82916126

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 10  2  0
  5 10  1  0
  8 10  1  0
  8 11  1  0
  9 11  2  0
  6 12  2  0
  9 12  1  0
  7 13  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source_Id>
D03564

> <Synonyms>
Clorophene (USAN)
 Santophen 1 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorophene (USAN)

> <Canonical_Smiles>
Oc1ccc(Cl)cc1Cc2ccccc2

> <MMDid>
33048

> <Molecular_Formula>
C13H11ClO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.04984271

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  3  5  1  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
  5 19  1  0
 13 19  1  0
 15 19  2  0
 16 19  2  0
  6 20  1  0
 14 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
D03565

> <Synonyms>
Clorsulon (USAN/INN)
 Curatrem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorsulon (USAN/INN)

> <Canonical_Smiles>
Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N

> <MMDid>
33049

> <Molecular_Formula>
C8H8Cl3N3O4S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.90218213

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  8  1  0
  6  9  2  0
  8  9  1  0
  1 10  1  0
  2 10  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
D03566

> <Synonyms>
Clortermine hydrochloride (USAN)
 Voranil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clortermine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(N)Cc1ccccc1Cl

> <MMDid>
33050

> <Molecular_Formula>
C10H15Cl2N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.05815442

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1 11  1  0
  6 11  1  0
  2 12  2  0
  3 12  1  0
  4 13  2  0
  5 13  1  0
  7 14  2  0
  8 14  1  0
  6 15  2  0
  7 16  1  0
 10 17  1  0
 12 17  1  0
 15 17  1  0
  9 18  2  0
 15 18  1  0
  8 19  2  0
  9 20  1  0
 11 20  2  0
 16 21  2  0
 19 21  1  0
 16 22  1  0
 13 23  1  0
 18 24  1  0
 14 25  1  0
 19 26  1  0
 10 27  3  0
 20 28  1  0
 22 28  1  0
 21 29  1  0
 22 30  2  0
M  END
> <Source_Id>
D03567

> <Synonyms>
Closantel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Closantel (USAN/INN)

> <Canonical_Smiles>
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c3cc(I)cc(I)c3O

> <MMDid>
33051

> <Molecular_Formula>
C22H14Cl2I2N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.85216942

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 11  1  0
  4 13  1  0
  5 13  1  0
  6 14  1  0
 12 14  2  0
  7 15  2  0
 12 15  1  0
  8 16  2  0
 14 16  1  0
  9 17  1  0
 16 17  1  0
 13 18  2  0
 17 18  1  0
 15 19  1  0
 10 20  2  0
 18 20  1  0
  1 21  1  0
  2 21  1  0
 11 21  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D03568

> <Synonyms>
Closiramine aceturate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Closiramine aceturate (USAN)

> <Canonical_Smiles>
CN(C)CCC1c2ccc(Cl)cc2CCc3cccnc13.CC(=NCC(=O)O)O

> <MMDid>
33052

> <Molecular_Formula>
C22H28ClN3O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.18191971

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
 13  2  1  1
  8 13  1  0
  6 14  1  0
  9 14  1  0
 15  8  1  1
 16 10  1  1
 15 16  1  0
  9 17  2  0
 10 18  1  0
 17 18  1  0
 11 19  1  0
  5 20  1  0
 22  3  1  1
  7 22  1  0
 17 22  1  0
 23  4  1  1
 11 23  1  0
 15 23  1  0
 16 24  1  0
 19 24  1  0
 22 24  1  0
 13 25  1  0
 21 25  1  0
 23 25  1  0
 12 26  1  0
 18 27  1  1
 24 28  1  1
 14 29  2  0
 19 30  1  1
 20 31  2  0
 21 32  2  0
 20 33  1  0
 25 33  1  1
 12 34  1  0
 21 34  1  0
M  END
> <Source_Id>
D03569

> <Synonyms>
Cloticasone propionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloticasone propionate (USAN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)SCCl

> <MMDid>
33053

> <Molecular_Formula>
C25H31ClF2O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.15488011

$$$$

  SciTegic01210910592D

 76 83  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  8  1  0
  6  9  2  0
  7 10  2  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 10 20  1  0
 13 21  1  1
 15 21  2  0
 12 22  2  0
 14 23  1  0
 16 23  1  0
 17 23  1  0
 15 24  1  0
 16 25  2  0
 18 26  2  0
 18 27  1  0
  8 28  1  0
 22 28  1  0
 17 29  1  1
 19 29  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 30 37  1  0
 35 38  2  0
 36 39  2  0
 38 39  1  0
 37 40  2  0
 38 41  1  0
 40 41  1  0
 40 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  1  1
 31 48  1  0
 32 48  1  0
 43 48  1  0
 39 49  1  0
 42 50  1  1
 44 50  2  0
 41 51  2  0
 43 52  1  0
 45 52  1  0
 46 52  1  0
 44 53  1  0
 45 54  2  0
 47 55  2  0
 47 56  1  0
 37 57  1  0
 51 57  1  0
 46 58  1  1
 48 58  1  0
 59 61  2  0
 59 62  1  0
 60 63  2  0
 60 64  1  0
 61 65  1  0
 62 66  2  0
 63 67  1  0
 64 68  2  0
 69 70  1  0
 65 73  2  0
 66 73  1  0
 71 73  1  0
 67 74  2  0
 68 74  1  0
 72 74  1  0
 69 75  1  0
 71 75  1  0
 70 76  1  0
 72 76  1  0
M  END
> <Source_Id>
D03571

> <Synonyms>
Cloxacillin benzathine (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloxacillin benzathine (USP)

> <Canonical_Smiles>
Cc1onc(c2ccccc2Cl)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)O.Cc5onc(c6ccccc6Cl)c5C(=N[C@@H]7[C@@H]8SC(C)(C)[C@H](N8C7=O)C(=O)O)O.C(CNCc9ccccc9)NCc%10ccccc%10

> <MMDid>
33054

> <Molecular_Formula>
C54H56Cl2N8O10S2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1110.29378942

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  6  9  1  0
  8  9  2  0
  7 10  1  0
  5 11  2  0
  9 11  1  0
  8 12  1  0
M  END
> <Source_Id>
D03572

> <Synonyms>
Cloxyquin (USAN)
 Cloxiquine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloxyquin (USAN)

> <Canonical_Smiles>
Oc1ccc(Cl)c2cccnc12

> <MMDid>
33055

> <Molecular_Formula>
C9H6ClNO

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.01379171

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D03580

> <Synonyms>
Codeine sulfate (USP)
 Codeine sulfate trihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Codeine sulfate (USP)

> <Canonical_Smiles>
C.C.O.O.O.COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.OS(=O)(=O)O

> <MMDid>
33056

> <Molecular_Formula>
C38H58N2O13S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.365964

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 11  1  0
  9 11  1  0
 12  4  1  1
  5 13  1  0
 14  9  1  1
 12 14  1  0
  6 15  1  0
 10 16  1  0
 11 17  2  0
 15 18  2  0
 17 18  1  0
 13 19  1  0
 20  7  1  1
 12 20  1  0
 17 20  1  0
 19 20  1  0
 13 21  2  0
  1 22  1  0
  8 22  1  0
 14 22  1  0
 16 23  2  0
 16 24  1  0
  2 25  1  0
 15 25  1  0
 10 26  1  0
 21 26  1  0
 18 27  1  0
 19 27  1  1
M  END
> <Source_Id>
D03581

> <Synonyms>
Codoxime (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Codoxime (USAN/INN)

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=C\C(=N\OCC(=O)O)\[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
33057

> <Molecular_Formula>
C20H22N2O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.152873

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  1 17  1  0
  2 17  1  0
  7 17  1  0
 18  3  1  1
  8 18  1  0
 19  9  1  1
 15 19  1  0
 11 20  1  0
 15 20  1  0
 10 21  1  0
 22 12  1  1
 21 22  1  0
 23 16  1  1
 18 23  1  0
 16 24  1  0
 21 25  2  0
 24 25  1  0
 26  4  1  1
 13 26  1  0
 19 26  1  0
 22 26  1  0
 27  5  1  1
 14 27  1  0
 23 27  1  0
 25 27  1  0
 20 28  1  1
 24 29  2  0
M  END
> <Source_Id>
D03583

> <Synonyms>
Colestolone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colestolone (USAN/INN)

> <Canonical_Smiles>
CC(C)CCC[C@H](C)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33058

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  2  0
  9 10  1  0
  2 12  1  0
  9 13  1  0
 11 14  1  0
 15 16  1  0
 15 17  1  0
  3 18  1  0
  4 18  1  0
 10 18  1  0
 16 18  1  1
 19  5  1  1
  8 19  1  0
 11 19  1  0
 20  6  1  1
 13 20  1  0
 16 20  1  0
 21  7  1  1
 17 21  1  0
 14 22  1  0
 20 22  1  0
 21 22  1  0
 12 23  2  0
 13 24  1  1
 14 25  2  0
 15 26  1  1
 22 27  1  1
 12 28  1  0
 17 28  1  1
 19 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D03584

> <Synonyms>
Colforsin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colforsin (USAN/INN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@H](O)[C@@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C

> <MMDid>
33059

> <Molecular_Formula>
C22H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.230455

$$$$

  SciTegic01210910592D

 50 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 34 35  1  0
 38 36  1  1
 37 38  1  0
 32 39  1  0
 33 40  1  0
  3 41  1  0
  4 41  1  0
  5 41  1  0
 34 41  1  0
 39 42  2  0
 40 43  2  0
 36 46  1  0
 39 46  1  0
 35 47  1  0
 37 48  1  0
 38 49  1  0
 40 49  1  0
 44 50  2  0
 45 50  1  0
 47 50  1  0
 48 50  1  0
M  CHG  2  41   1  45  -1
M  END
> <Source_Id>
D03585

> <Synonyms>
Colfosceril palmitate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colfosceril palmitate (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
33060

> <Molecular_Formula>
C40H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.562156

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  7 11  1  0
  8 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D03587

> <Synonyms>
Colterol mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Colterol mesylate (USAN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(O)c1.CS(=O)(=O)O

> <MMDid>
33061

> <Molecular_Formula>
C13H23NO6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.12461

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  8  9  1  0
  4 13  1  0
  5 13  1  0
 12 13  1  0
 14  3  1  1
 11 14  1  0
  6 15  1  0
 10 15  1  0
 16 10  1  1
 11 17  1  0
  7 18  1  0
 19 14  1  1
 16 19  1  0
 15 20  2  0
 18 21  2  0
 20 21  1  0
 17 22  1  0
 23  8  1  1
 19 23  1  0
 20 23  1  0
 22 23  1  0
  9 24  1  0
 12 24  1  0
 16 24  1  0
 17 25  2  0
  2 26  1  0
 18 26  1  0
 21 27  1  0
 22 27  1  1
M  END
> <Source_Id>
D03588

> <Synonyms>
Conorphone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Conorphone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC[C@@H]1CC(=O)[C@H]2Oc3c(OC)ccc4C[C@H]5[C@@H]1[C@@]2(CCN5CC6CC6)c34

> <MMDid>
33062

> <Molecular_Formula>
C23H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.19142171

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
 12  1  1  1
  7 12  1  0
  2 13  1  0
  5 14  1  0
  8 14  1  0
 15  7  1  1
 16  9  1  1
 15 16  1  0
  8 17  2  0
 10 18  1  0
 11 19  1  0
 20  3  1  1
  6 20  1  0
 17 20  1  0
 21  4  1  1
 10 21  1  0
 15 21  1  0
  9 22  1  0
 17 22  1  0
 16 23  1  0
 18 23  1  0
 20 23  1  0
 12 24  1  0
 19 24  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  1
 13 28  2  0
 14 29  2  0
 18 30  1  1
 19 31  2  0
 24 32  1  1
 11 33  1  0
 13 33  1  0
M  END
> <Source_Id>
D03589

> <Synonyms>
Cormethasone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cormethasone acetate (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
33063

> <Molecular_Formula>
C24H29F3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.1916246

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  1 18  1  0
 11 18  2  0
 19  2  1  1
 12 19  1  0
  3 20  1  0
 14 21  1  0
 16 21  1  0
  9 22  2  0
 10 22  1  0
 23 11  1  1
 13 24  2  0
 18 24  1  0
 25 12  1  1
 23 25  1  0
 13 26  1  0
 21 26  2  0
 15 27  1  0
 17 28  1  0
 29 23  1  1
 27 29  1  0
 30  4  1  1
 14 30  1  0
 24 30  1  0
 29 30  1  0
 31  5  1  1
 15 31  1  0
 25 31  1  0
 19 32  1  0
 28 32  1  0
 31 32  1  0
 16 33  2  0
 22 34  1  0
 26 34  1  0
 33 34  1  0
 20 35  2  0
 27 36  1  1
 28 37  2  0
 32 38  1  1
 17 39  1  0
 20 39  1  0
M  END
> <Source_Id>
D03594

> <Synonyms>
Cortivazol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cortivazol (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C=C(C)C4=Cc5c(C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C)cnn5c6ccccc6

> <MMDid>
33064

> <Molecular_Formula>
C32H38N2O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.278073

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  3 13  1  0
 11 13  2  0
  5 14  1  0
 11 14  1  0
 15  4  1  1
 16  6  1  1
 15 16  1  0
 17  7  1  1
 15 17  1  0
 12 18  1  0
 19  1  1  1
  8 19  1  0
 13 19  1  0
 16 19  1  0
 20  2  1  1
  9 20  1  0
 17 20  1  0
 10 21  1  0
 18 21  1  0
 20 21  1  0
 12 22  1  0
 14 23  2  0
 18 24  2  0
 21 25  1  1
M  END
> <Source_Id>
D03595

> <Synonyms>
Cortodoxone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cortodoxone (USAN)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(=O)CO

> <MMDid>
33065

> <Molecular_Formula>
C21H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.21441

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  8  1  0
  7  8  2  0
  4  9  1  0
  9  8  1  1
  5 10  1  0
  6 11  2  0
  7 11  1  0
  1 12  1  0
  9 12  1  0
 10 12  1  0
 10 13  2  0
 15 16  2  0
 17 18  1  0
 15 19  1  0
 16 21  1  0
 20 21  2  0
 17 22  1  0
 22 21  1  1
 18 23  1  0
 19 24  2  0
 20 24  1  0
 14 25  1  0
 22 25  1  0
 23 25  1  0
 23 26  2  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  2  0
 30 34  1  0
M  END
> <Source_Id>
D03596

> <Synonyms>
Cotinine fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cotinine fumarate (USAN)

> <Canonical_Smiles>
CN1[C@H](CCC1=O)c2cccnc2.CN3[C@H](CCC3=O)c4cccnc4.OC(=O)\C=C\C(=O)O

> <MMDid>
33066

> <Molecular_Formula>
C24H28N4O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.200886

$$$$

  SciTegic01210910592D

 81 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
  1 21  1  0
 12 21  2  0
  2 22  1  0
 13 22  2  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
 14 26  1  0
 15 27  1  0
 20 28  2  0
 23 28  1  0
 16 29  2  0
 17 30  2  0
 18 31  1  0
 24 31  2  0
 19 32  1  0
 25 32  2  0
 23 33  2  0
 26 36  1  0
 34 36  2  0
 27 37  1  0
 35 37  2  0
 24 40  1  0
 26 40  2  0
 25 41  1  0
 27 41  2  0
 38 42  1  0
 39 43  1  0
 42 44  1  0
 43 45  1  0
 28 46  1  0
 33 47  1  0
 29 48  1  0
 30 49  1  0
 34 50  1  0
 35 51  1  0
 38 52  1  0
 39 53  1  0
  6 54  1  0
  7 54  1  0
 44 54  1  0
  8 55  1  0
  9 55  1  0
 45 55  1  0
 20 56  1  0
 33 56  1  0
 21 57  1  0
 29 57  1  0
 22 58  1  0
 30 58  1  0
 34 59  1  0
 46 59  2  0
 35 60  1  0
 47 60  2  0
 36 61  1  0
 37 62  1  0
 38 63  1  1
 39 64  1  1
 46 65  1  0
 47 66  1  0
 48 67  2  0
 49 68  2  0
 50 69  2  0
 51 70  2  0
 10 71  1  0
 44 71  1  1
 11 72  1  0
 45 72  1  1
 31 73  1  0
 52 73  1  1
 32 74  1  0
 53 74  1  1
 40 75  1  0
 50 75  1  0
 41 76  1  0
 51 76  1  0
 42 77  1  1
 48 77  1  0
 43 78  1  1
 49 78  1  0
 52 79  1  0
 54 79  1  0
 53 80  1  0
 55 80  1  0
M  CHG  1  81   1
M  END
> <Source_Id>
D03599

> <Synonyms>
Coumermycin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Coumermycin sodium (USAN)

> <Canonical_Smiles>
[Na+].CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc3ccc4C(=C(N=C(O)c5[nH]cc(C(=NC6=C(O)c7ccc(O[C@H]8OC(C)(C)[C@@H](OC)[C@H](OC(=O)c9ccc(C)[nH]9)[C@@H]8O)c(C)c7OC6=O)O)c5C)C(=O)Oc4c3C)O)OC1(C)C

> <MMDid>
33067

> <Molecular_Formula>
C55H59N5NaO20

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1132.365664

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  1  7  1  0
  2  7  1  0
  4  7  1  0
  3  8  1  0
M  END
> <Source_Id>
D03600

> <Synonyms>
Creatinine (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Creatinine (NF)

> <Canonical_Smiles>
CN1CC(=NC1=N)O

> <MMDid>
33068

> <Molecular_Formula>
C4H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.058912

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  9  1  1  1
  6  9  1  0
  7  9  1  0
  6 10  1  0
  8 10  1  0
  4 11  1  0
  5 12  1  0
 11 13  1  1
  2 14  1  0
  3 14  1  0
  7 14  1  0
  8 14  1  0
 11 15  1  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
 10 18  1  1
 13 18  1  0
M  END
> <Source_Id>
D03601

> <Synonyms>
Crilvastatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Crilvastatin (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H](CC(C)(C)C1)OC(=O)[C@H]2CCC(=N2)O

> <MMDid>
33069

> <Molecular_Formula>
C14H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.167794

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  6 16  2  0
 10 16  1  0
 12 17  2  0
 13 17  1  0
  7 18  2  0
 16 18  1  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 19 20  1  0
 11 21  1  0
 20 21  1  0
 12 22  1  0
 18 22  1  0
 21 22  2  0
  1 23  1  0
 14 23  1  0
 15 23  1  0
 13 24  1  0
 23 24  1  0
 14 25  1  0
 15 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D03602

> <Synonyms>
Crisnatol mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Crisnatol mesylate (USAN)

> <Canonical_Smiles>
CC(CO)(CO)NCc1cc2c3ccccc3ccc2c4ccccc14.CS(=O)(=O)O

> <MMDid>
33070

> <Molecular_Formula>
C24H27NO5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.160995

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  2 15  1  0
 10 15  2  0
  3 16  2  0
  9 16  1  0
  3 17  1  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
M  CHG  2  17  -1  21   1
M  END
> <Source_Id>
D03603

> <Synonyms>
Sodium iotalamate injection (JP15)
 Iothalamate sodium (USP)
 Conray 400 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium iotalamate injection (JP15)

> <Canonical_Smiles>
[Na+].CN=C(O)c1c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c1I

> <MMDid>
33071

> <Molecular_Formula>
C11H8I3N2NaO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.751582

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 12  2  0
  5 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  2 16  1  0
  3 17  2  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
 18 20  2  0
  9 21  3  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
 13 26  1  0
 15 27  1  0
 10 28  1  0
 14 28  1  0
 11 29  1  0
 16 29  1  0
 17 30  1  0
 18 30  1  0
M  CHG  2  27  -1  31   1
M  END
> <Source_Id>
D03607

> <Synonyms>
Cromitrile sodium (USAN)

> <Source>
KEGG_Drug

> <InChIConvertWarning>
 Problems/mismatches: Mobile-H( Hydrogens: Locations or number; Mobile-H groups: Missing, Attachment points)

> <InChIConvertWarningFlags>
0
274
0
0

> <Origin>
Drug

> <PreferredName>
Cromitrile sodium (USAN)

> <Canonical_Smiles>
[Na+].OC(COc1ccc(cc1)C#N)COc2cccc3OC(=C4N=NN=N4)C=C([O-])c23

> <MMDid>
33072

> <Molecular_Formula>
C20H14N5NaO5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.089265

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  6  7  2  0
  6  9  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  9 12  1  0
 10 13  1  0
  4 14  1  0
  5 16  1  0
 11 17  1  0
 14 18  1  0
 15 18  2  0
 16 18  1  0
 17 18  1  0
M  END
> <Source_Id>
D03610

> <Synonyms>
Crufomate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Crufomate (USAN/INN)

> <Canonical_Smiles>
CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C

> <MMDid>
33073

> <Molecular_Formula>
C12H19ClNO3P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.07910871

$$$$

  SciTegic01210910592D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cu  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D03612

> <Synonyms>
Cupric chloride (USP)
 Cupric chloride dihydrate
 Cupric chloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cupric chloride (USP)

> <Canonical_Smiles>
O.O.[Cl-].[Cl-].[Cu+2]

> <MMDid>
33074

> <Molecular_Formula>
Cl2CuH4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.88843652

$$$$

  SciTegic01210910592D

 11  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D03613

> <Synonyms>
Cupric sulfate (USP)
 Cupric sulfate pentahydrate
 Cupric sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cupric sulfate (USP)

> <Canonical_Smiles>
O.O.O.O.O.[Cu+2].[O-]S(=O)(=O)[O-]

> <MMDid>
33075

> <Molecular_Formula>
CuH10O9S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.9341571

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cu  0  2
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 13 15  2  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
  1 19  1  0
 11 19  1  0
 21 23  2  0
 22 24  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  2  0
 26 30  2  0
 27 31  2  0
 29 31  1  0
 28 32  1  0
 30 32  1  0
 28 33  2  0
 31 33  1  0
 27 34  1  0
 32 34  2  0
 29 35  1  0
 33 36  2  0
 34 37  2  0
 20 38  1  0
 30 38  1  0
M  CHG  3  16  -1  35  -1  39   2
M  END
> <Source_Id>
D03614

> <Synonyms>
Cuprimyxin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cuprimyxin (USAN/INN)

> <Canonical_Smiles>
[Cu+2].COc1cccc2c1n(=O)c3cccc([O-])c3n2=O.COc4cccc5c4n(=O)c6cccc([O-])c6n5=O

> <MMDid>
33076

> <Molecular_Formula>
C26H18CuN4O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.0420671

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  7  8  1  0
  1 12  1  0
  3 13  1  0
  4 13  1  0
 11 13  1  0
  5 14  1  0
  9 14  1  0
  6 15  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  9 17  1  0
 12 17  1  0
  2 18  1  0
  7 18  1  0
 12 18  1  0
 16 18  1  0
  8 19  1  0
 11 19  1  0
 17 19  1  0
 15 20  1  0
M  END
> <Source_Id>
D03618

> <Synonyms>
Cyclazocine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclazocine (USAN/INN)

> <Canonical_Smiles>
CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4

> <MMDid>
33077

> <Molecular_Formula>
C18H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.193614

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  7 10  1  0
  9 10  1  0
  5 11  2  0
  9 12  1  0
 11 12  1  0
  6 13  2  0
 11 13  1  0
  8 14  1  0
 12 14  2  0
 13 15  1  0
 14 15  1  0
  1 16  1  0
  2 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D03619

> <Synonyms>
Cyclindole (USAN)
 Ciclindole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclindole (USAN)

> <Canonical_Smiles>
CN(C)C1CCc2[nH]c3ccccc3c2C1

> <MMDid>
33078

> <Molecular_Formula>
C14H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.146998

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
  5 14  2  0
  6 14  1  0
  9 15  1  0
 10 15  1  0
  7 16  2  0
  8 16  1  0
  4 17  2  0
 14 18  1  0
 15 18  2  0
 17 18  1  0
 16 19  1  0
 11 20  2  0
 17 20  1  0
  1 21  1  0
 12 21  1  0
 13 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D03620

> <Synonyms>
Cycliramine maleate (USAN)
 Prolergic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cycliramine maleate (USAN)

> <Canonical_Smiles>
CN1CCC(=C(c2ccc(Cl)cc2)c3ccccn3)CC1.OC(=O)\C=C/C(=O)O

> <MMDid>
33079

> <Molecular_Formula>
C22H23ClN2O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13463571

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 12 19  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 18 20  1  0
M  END
> <Source_Id>
D03622

> <Synonyms>
Cyclizine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclizine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN1CCN(CC1)C(c2ccccc2)c3ccccc3

> <MMDid>
33080

> <Molecular_Formula>
C18H23ClN2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.15497571

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  2  7  1  0
  3  7  1  0
  4  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  7 11  1  0
  8 11  1  0
  9 14  1  0
 12 14  2  0
 10 15  1  0
 12 15  1  0
 12 16  1  0
 13 16  2  0
 11 17  2  0
 13 18  1  0
  1 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D03623

> <Synonyms>
Cyclobendazole (USAN)
 Ciclobendazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclobendazole (USAN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(cc2[nH]1)C(=O)C3CC3)O

> <MMDid>
33081

> <Molecular_Formula>
C13H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.095692

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  1  1  1
  3  8  1  0
  4  8  1  0
  9  2  1  1
  3  9  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
 11  4  1  1
  5 12  1  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 15  1  0
 13 16  2  0
 14 16  1  0
 12 17  1  1
 13 18  1  0
 14 19  2  0
 15 20  2  0
M  END
> <Source_Id>
D03625

> <Synonyms>
Cycloheximide (USAN)
 Cicloheximide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cycloheximide (USAN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](O)CC2CC(=NC(=O)C2)O

> <MMDid>
33082

> <Molecular_Formula>
C15H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.162709

$$$$

  SciTegic01210910592D

  3  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  3  1  0
M  END
> <Source_Id>
D03627

> <Synonyms>
Cyclopropane (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclopropane (USP/INN)

> <Canonical_Smiles>
C1CC1

> <MMDid>
33083

> <Molecular_Formula>
C3H6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
42.04695

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D03628

> <Synonyms>
Cyheptamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyheptamide (USAN/INN)

> <Canonical_Smiles>
OC(=N)C1c2ccccc2CCc3ccccc13

> <MMDid>
33084

> <Molecular_Formula>
C16H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.115364

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source_Id>
D03629

> <Synonyms>
Cypenamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cypenamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC1CCCC1c2ccccc2

> <MMDid>
33085

> <Molecular_Formula>
C11H16ClN

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.09712671

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  9  1  0
  8 10  2  0
  4 11  1  0
  5 12  2  0
  8 13  1  0
  7 14  1  0
 15 16  2  0
  9 19  2  0
 15 19  1  0
 10 20  1  0
 17 20  2  0
 11 21  2  0
 12 21  1  0
 13 22  2  0
 17 22  1  0
 14 23  2  0
 19 23  1  0
 18 24  1  0
 20 24  1  0
 25 26  1  0
  1 27  1  0
  2 27  1  0
 25 27  1  0
 16 28  1  0
 23 28  1  0
 25 28  1  0
 27 28  1  0
 18 29  3  0
 26 30  2  0
 21 31  1  0
 22 31  1  0
 24 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D03630

> <Synonyms>
Cypothrin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cypothrin (USAN)

> <Canonical_Smiles>
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C14C=Cc5ccccc45

> <MMDid>
33086

> <Molecular_Formula>
C28H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.167794

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  2  0
  6 13  1  0
  7 13  1  0
 11 13  1  0
  4 14  2  0
  5 14  1  0
  8 15  1  0
 10 15  2  0
 10 16  1  0
  9 17  1  0
 16 17  2  0
 12 18  1  0
 14 19  1  0
 16 19  1  0
 15 20  1  0
 11 21  1  0
 18 21  2  0
 17 22  1  0
 18 22  1  0
 12 23  1  0
 19 23  2  0
 23 24  2  0
M  END
> <Source_Id>
D03631

> <Synonyms>
Cyprazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyprazepam (USAN/INN)

> <Canonical_Smiles>
Clc1ccc2NC(=NCC3CC3)CN(=O)=C(c4ccccc4)c2c1

> <MMDid>
33087

> <Molecular_Formula>
C19H18ClN3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.11383971

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  2  0
 11 16  2  0
 12 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 15 19  1  0
 16 19  1  0
 15 20  1  0
 19 20  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
 13 22  2  0
 14 22  1  0
 21 23  1  0
M  END
> <Source_Id>
D03632

> <Synonyms>
Cyprolidol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyprolidol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(C1CC1c2ccncc2)(c3ccccc3)c4ccccc4

> <MMDid>
33088

> <Molecular_Formula>
C21H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.12334171

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  3 12  1  0
  4 12  1  0
 10 12  1  0
  5 13  1  0
  6 13  1  0
 11 13  1  0
  7 14  2  0
  9 15  2  0
  8 16  2  0
 14 16  1  0
  7 17  1  0
  8 18  1  0
 17 18  2  0
 14 19  1  0
 15 19  1  0
 15 20  1  0
  9 21  1  0
 16 21  1  0
 19 22  2  0
 20 23  2  0
  2 24  1  0
 20 24  1  0
 10 25  1  0
 17 25  1  0
 11 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D03633

> <Synonyms>
Cyproquinate (USAN)
 Ciproquinate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyproquinate (USAN)

> <Canonical_Smiles>
CCOC(=O)C1=CNc2cc(OCC3CC3)c(OCC4CC4)cc2C1=O

> <MMDid>
33089

> <Molecular_Formula>
C20H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.157624

$$$$

  SciTegic01210910592D

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
M  END
> <Source_Id>
D03635

> <Synonyms>
Cysteamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cysteamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NCCS

> <MMDid>
33090

> <Molecular_Formula>
C2H8ClNS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.00659771

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  3 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  1  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D03637

> <Synonyms>
Cytarabine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cytarabine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
33091

> <Molecular_Formula>
C9H14ClN3O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.06219971

$$$$

  SciTegic01210910592D

128140  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 13  1  0
 11 14  1  0
 15 20  1  0
 16 21  2  0
 17 22  2  0
 18 23  2  0
 19 24  2  0
 12 25  1  0
 12 26  1  0
  1 38  1  0
  2 38  1  0
 13 38  1  0
 15 39  2  0
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 27 39  1  0
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 28 47  1  0
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 51 27  1  1
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 34 57  2  0
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 60 37  1  1
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 72 74  1  0
 73 75  1  0
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 51 79  1  0
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 68 84  1  0
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 76 88  1  0
 50 89  1  0
 63 90  1  0
  3 91  1  0
 64 91  1  1
 25 92  1  0
 80 92  2  0
 51 93  1  0
 81 93  2  0
 61 94  2  0
 70 94  1  1
 65 95  1  1
 83 95  2  0
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 68 97  1  1
 79 97  2  0
 67 98  1  0
 85 98  2  0
 69 99  1  1
 82 99  2  0
  4100  1  0
  5100  1  0
 26100  1  0
 37101  1  0
 44102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 61106  1  0
 71107  1  1
 72108  1  1
 73109  1  1
 74110  1  1
 75111  1  1
 76112  1  1
 79113  1  0
 80114  1  0
 81115  1  0
 82116  1  0
 83117  1  0
 84118  1  0
 85119  1  0
 86120  2  0
 86121  1  0
 45122  1  0
 58122  1  0
 46123  1  0
 56123  1  0
 55124  1  0
 59124  1  0
 57125  1  0
 88125  1  1
 60126  1  0
 88126  1  0
 77127  1  0
 87127  1  1
 78128  1  0
 87128  1  0
M  END
> <Source_Id>
D03640

> <Synonyms>
Dalbavancin (USAN/INN)
 Zeven (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dalbavancin (USAN/INN)

> <Canonical_Smiles>
CN[C@@H]1C(=N[C@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@H](O)[C@H]7N=C(O)[C@@H](N=C(O)[C@H]5N=C(O)[C@H](N=C2O)c8cc(Oc9cc1ccc9O)cc(O)c8Cl)c%10ccc(O)c(c%10)c%11c(O[C@@H]%12O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]%1
2O)cc(O)cc%11C(N=C7O)C(=NCCCN(C)C)O)c4O[C@H]%13O[C@H]([C@H](O)[C@@H](O)[C@@H]%13N=C(O)CCCCCCCCC(C)C)C(=O)O)cc3)O

> <MMDid>
33092

> <Molecular_Formula>
C88H100Cl2N10O28

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
10

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1814.60856542

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
  1 19  1  0
 13 19  1  0
 15 19  1  0
 17 19  1  0
  2 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
 18 21  1  0
 23 25  1  0
 24 26  2  0
 22 27  1  0
 23 27  2  0
 24 27  1  0
 25 28  2  0
 26 28  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  2  0
M  END
> <Source_Id>
D03641

> <Synonyms>
Daledalin tosylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Daledalin tosylate (USAN)

> <Canonical_Smiles>
CNCCCC1(C)CN(c2ccccc2)c3ccccc13.Cc4ccc(cc4)S(=O)(=O)O

> <MMDid>
33093

> <Molecular_Formula>
C26H32N2O3S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.213364

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 12  2  0
  2 12  1  0
  9 12  1  0
  3 13  2  0
  4 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
 11 16  1  0
 14 17  1  0
 10 18  1  0
 16 19  2  0
 16 20  1  0
 15 23  1  0
 18 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D03642

> <Synonyms>
Daltroban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Daltroban (USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1

> <MMDid>
33094

> <Molecular_Formula>
C16H16ClNO4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.04885771

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  2  0
  7  9  1  0
  1 15  1  0
 10 15  2  0
  7 16  2  0
 10 16  1  0
  6 17  1  0
 13 17  1  0
 11 18  1  0
 12 18  1  0
 19  8  1  1
 11 19  1  0
  9 20  2  0
 15 20  1  0
 12 21  1  0
 16 22  1  0
 17 22  2  0
  2 23  1  0
  3 23  1  0
 13 23  1  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 14 24  1  0
 22 24  1  0
 20 25  1  0
 18 26  1  1
 21 27  2  0
 19 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D03643

> <Synonyms>
Dalvastatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dalvastatin (USAN/INN)

> <Canonical_Smiles>
Cc1cc(ccc1F)C2=C(CC(C)(C)CC2(C)C)\C=C\[C@H]3C[C@H](O)CC(=O)O3

> <MMDid>
33095

> <Molecular_Formula>
C24H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.2257232

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2 10  1  0
  3 10  1  0
 11  4  1  1
  8 11  1  0
 12  4  1  1
  7 12  1  0
  5 13  2  0
  9 14  2  0
  5 15  1  0
  6 16  2  0
 13 16  1  0
  6 17  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
  1 21  1  0
  7 21  1  0
 11 21  1  0
  8 22  1  0
 12 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 16 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D03646

> <Synonyms>
Danofloxacin mesylate (USAN)
 Advocid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Danofloxacin mesylate (USAN)

> <Canonical_Smiles>
CN1C[C@H]2C[C@@H]1CN2c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5.CS(=O)(=O)O

> <MMDid>
33096

> <Molecular_Formula>
C20H24FN3O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.1369862

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
  6 16  2  0
  7 17  2  0
 16 17  1  0
  8 18  1  0
  9 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
 11 22  1  0
 12 22  1  0
 13 22  1  0
 14 23  1  0
 15 23  1  0
 17 23  1  0
 10 24  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D03648

> <Synonyms>
Dapiprazole hydrochloride (USAN)
 Rev-Eyes (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dapiprazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1ccccc1N2CCN(CCc3nnc4CCCCn34)CC2

> <MMDid>
33097

> <Molecular_Formula>
C19H28ClN5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.20332271

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  2  0
 14 15  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 16 19  1  0
 17 19  1  0
 13 20  1  0
 16 20  2  0
 21 14  1  1
 18 21  1  0
  1 22  1  0
  2 22  1  0
 21 22  1  0
 15 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D03649

> <Synonyms>
Dapoxetine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dapoxetine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)[C@H](CCOc1ccc2ccccc2c1)c3ccccc3

> <MMDid>
33098

> <Molecular_Formula>
C21H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.15464171

$$$$

  SciTegic01210910592D

 47 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  7  1  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  2  0
 10 18  1  0
 11 19  2  0
 20 21  1  0
  8 25  2  0
  9 25  1  0
 22 25  1  0
 10 26  2  0
 11 26  1  0
 24 26  1  0
 12 27  2  0
 13 27  1  0
 14 28  2  0
 15 28  1  0
 27 28  1  0
 16 29  2  0
 17 29  1  0
 18 30  2  0
 19 30  1  0
  6 31  1  0
  7 32  1  0
 31 32  2  0
 23 33  1  0
 31 34  1  0
 29 36  1  0
 30 37  1  0
 36 38  1  0
 36 39  1  0
 36 40  1  0
 34 41  1  0
 35 41  2  0
  3 42  1  0
  4 42  1  0
 20 42  1  0
 21 43  1  0
 22 43  1  0
 33 43  1  0
 23 44  1  0
 32 44  1  0
 35 44  1  0
 33 45  2  0
 34 46  2  0
 24 47  1  0
 35 47  1  0
M  END
> <Source_Id>
D03650

> <Synonyms>
Darapladib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darapladib (USAN)

> <Canonical_Smiles>
CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5

> <MMDid>
33099

> <Molecular_Formula>
C36H38F4N4O2S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.2651598

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7 10  2  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 11 17  1  0
  4 18  1  0
  5 18  1  0
  6 18  1  0
 12 18  1  0
 16 19  2  0
 15 20  2  0
 16 20  1  0
 14 21  1  0
 15 22  1  0
 13 23  1  0
 16 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D03652

> <Synonyms>
Darbufelone mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darbufelone mesylate (USAN)

> <Canonical_Smiles>
CC(C)(C)c1cc(\C=C\2/SC(=N)N=C2O)cc(c1O)C(C)(C)C.CS(=O)(=O)O

> <MMDid>
33100

> <Molecular_Formula>
C19H28N2O5S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.143965

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 14  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 17  1  0
 11 18  1  0
 14 18  2  0
 12 19  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
 17 22  1  0
 18 24  1  0
 22 24  2  0
 21 25  2  0
 23 25  1  0
 19 26  2  0
 21 27  1  0
 23 28  2  0
 14 29  1  0
 22 29  1  0
 20 30  1  0
 23 30  1  0
M  CHG  2  27  -1  31   1
M  END
> <Source_Id>
D03653

> <Synonyms>
Darglitazone sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darglitazone sodium (USAN)

> <Canonical_Smiles>
[Na+].Cc1oc(nc1CCC(=O)c2ccc(CC3SC(=O)N=C3[O-])cc2)c4ccccc4

> <MMDid>
33101

> <Molecular_Formula>
C23H19N2NaO4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.096324

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 11 21  1  0
 13 21  1  0
 19 21  2  0
 15 22  1  0
 19 22  1  0
  7 23  2  0
  8 23  1  0
  9 24  2  0
 10 24  1  0
 14 25  1  0
 20 25  1  0
 12 26  1  0
 22 26  2  0
 23 28  1  0
 24 28  1  0
 25 28  1  1
 27 28  1  0
 27 29  2  0
 16 30  1  0
 17 30  1  0
 20 30  1  0
 27 31  1  0
 18 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D03654

> <Synonyms>
Darifenacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darifenacin (USAN/INN)

> <Canonical_Smiles>
OC(=N)C([C@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5

> <MMDid>
33102

> <Molecular_Formula>
C28H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.230728

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  7  9  2  0
  3 10  1  0
  4 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 14 16  1  0
 15 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 10 20  1  0
 11 20  1  0
 13 21  2  0
 17 22  2  0
 18 23  2  0
 19 24  2  0
  5 25  1  0
 18 25  1  0
  6 26  1  0
 19 26  1  0
 21 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D03655

> <Synonyms>
Darodipine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darodipine (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OCC)C

> <MMDid>
33103

> <Molecular_Formula>
C19H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.148122

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 10 21  2  0
 11 21  1  0
 22 12  1  1
 23 14  1  1
 16 24  1  0
 23 24  1  0
 17 25  1  0
 22 25  1  0
 22 26  1  0
 20 28  1  0
 23 29  1  0
 27 29  2  0
 15 30  1  0
 16 30  1  0
 24 31  1  1
 27 32  1  0
 13 35  1  0
 26 35  1  1
 17 36  1  0
 26 36  1  0
 25 37  1  1
 27 37  1  0
 21 38  1  0
 30 38  1  0
 33 38  2  0
 34 38  2  0
M  END
> <Source_Id>
D03656

> <Synonyms>
Darunavir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darunavir (USAN/INN)

> <Canonical_Smiles>
CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)N=C(O)O[C@@H]2CO[C@@H]3OCC[C@H]23)S(=O)(=O)c4ccc(N)cc4

> <MMDid>
33104

> <Molecular_Formula>
C27H37N3O7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.235223

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  7 13  1  0
 11 13  2  0
 12 13  1  0
 11 14  1  0
  5 15  1  0
  6 16  1  0
 15 16  1  0
  8 17  1  0
 14 17  2  0
 18 19  2  0
 18 20  1  0
 14 23  1  0
 15 24  1  1
 21 24  2  0
 19 25  1  0
 21 25  1  0
  3 26  1  0
 20 26  1  0
 22 26  1  0
  9 27  1  0
 19 27  1  0
 22 27  1  0
 12 28  1  0
 18 28  1  0
 21 28  1  0
 10 29  1  0
 16 30  1  1
 20 31  2  0
 22 32  2  0
  2 33  1  0
 17 33  1  0
M  END
> <Source_Id>
D03657

> <Synonyms>
Dasantafil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dasantafil (USAN/INN)

> <Canonical_Smiles>
CCN1C(=O)N(CCO)C2=C(N(Cc3ccc(OC)c(Br)c3)C(=N[C@H]4CCC[C@@H]4O)N2)C1=O

> <MMDid>
33105

> <Molecular_Formula>
C22H28BrN5O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.1273826

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  1 14  1  0
  4 14  1  0
  2 15  1  0
  5 16  2  0
 13 17  2  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 16 20  1  0
 17 21  1  0
 16 23  1  0
 13 24  1  0
 22 24  2  0
 15 25  2  0
 18 25  1  0
 15 26  1  0
 19 26  2  0
 18 27  1  0
 22 27  1  0
 20 28  1  0
 21 28  2  0
  6 29  1  0
  7 29  1  0
 10 29  1  0
  8 30  1  0
  9 30  1  0
 19 30  1  0
 11 31  1  0
 21 32  1  0
 17 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D03658

> <Synonyms>
Dasatinib (USAN)
 Sprycel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dasatinib (USAN)

> <Canonical_Smiles>
Cc1nc(Nc2ncc(s2)C(=Nc3c(C)cccc3Cl)O)cc(n1)N4CCN(CCO)CC4

> <MMDid>
33106

> <Molecular_Formula>
C22H26ClN7O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.15572171

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  9 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  3 13  2  0
 11 15  1  0
 13 15  1  0
 14 15  1  0
 12 16  1  0
  8 17  2  0
 13 17  1  0
  9 18  1  0
 14 18  2  0
 10 19  1  0
 14 19  1  0
 15 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D03659

> <Synonyms>
Dazadrol maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dazadrol maleate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.OC(C1=NCCN1)(c2ccc(Cl)cc2)c3ccccn3

> <MMDid>
33107

> <Molecular_Formula>
C19H18ClN3O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.09349971

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  2  0
 12 15  1  0
 11 16  2  0
 15 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 16 18  1  0
  2 19  1  0
 13 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D03660

> <Synonyms>
Dazepinil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dazepinil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1C(Cc2ccccc2N=C1C)c3ccccc3

> <MMDid>
33108

> <Molecular_Formula>
C17H19ClN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.12367571

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 12  1  0
  4 13  2  0
 10 14  1  0
 12 14  2  0
 13 14  1  0
  5 15  2  0
 13 15  1  0
  6 16  1  0
  7 17  1  0
 11 17  2  0
  9 18  1  0
 10 18  1  0
 11 18  1  0
  8 19  1  0
 12 19  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
M  END
> <Source_Id>
D03661

> <Synonyms>
Dazmegrel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dazmegrel (USAN/INN)

> <Canonical_Smiles>
Cc1c(Cn2ccnc2)c3ccccc3n1CCC(=O)O

> <MMDid>
33109

> <Molecular_Formula>
C16H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.132077

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
  6 12  2  0
  7 13  2  0
 12 13  1  0
  7 14  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 10 18  1  0
 15 18  2  0
  4 19  1  0
  8 19  1  0
  5 20  1  0
  9 20  1  0
 19 20  1  0
 15 21  1  0
  3 22  1  0
 14 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D03662

> <Synonyms>
Dazopride fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dazopride fumarate (USAN)

> <Canonical_Smiles>
CCN1CC(CN1CC)N=C(O)c2cc(Cl)c(N)cc2OC.OC(=O)\C=C\C(=O)O

> <MMDid>
33110

> <Molecular_Formula>
C19H27ClN4O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.16191371

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 10 12  1  0
  5 13  1  0
  9 13  2  0
  6 14  1  0
  7 14  1  0
  9 14  1  0
 12 15  1  0
 12 16  2  0
  8 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D03663

> <Synonyms>
Dazoxiben hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dazoxiben hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(=O)c1ccc(OCCn2ccnc2)cc1

> <MMDid>
33111

> <Molecular_Formula>
C12H13ClN2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.06147071

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  2  0
  5  8  1  0
  4  9  2  0
  7  9  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
  7 13  1  0
 10 13  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
 16 21  2  0
 18 21  1  0
 17 22  2  0
 20 22  1  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 20 26  1  0
 23 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D03664

> <Synonyms>
Debrisoquin sulfate (USAN)
 Declinax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Debrisoquin sulfate (USAN)

> <Canonical_Smiles>
NC(=N)N1CCc2ccccc2C1.NC(=N)N3CCc4ccccc4C3.OS(=O)(=O)O

> <MMDid>
33112

> <Molecular_Formula>
C20H28N6O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.189275

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  9  2  0
  3 10  2  0
  7 10  1  0
  7 11  1  0
  8 11  2  0
  3 12  1  0
  6 12  1  1
  8 12  1  0
  2 13  1  0
  4 14  1  1
  8 15  1  0
  5 16  1  0
  6 16  1  0
M  END
> <Source_Id>
D03665

> <Synonyms>
Decitabine (USAN/INN)
 Dacogen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Decitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=NC(=N)N=C2O

> <MMDid>
33113

> <Molecular_Formula>
C8H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.085856

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
  3 12  1  0
  3 13  1  0
 10 14  1  0
 11 15  1  0
  6 16  2  0
  7 16  1  0
 10 17  1  0
 11 17  1  0
  8 18  2  0
  9 18  1  0
  4 19  2  0
  5 20  2  0
 19 20  1  0
 16 21  1  0
 17 21  1  0
 18 23  1  0
 19 24  1  0
 22 24  2  0
 12 25  1  0
 14 25  1  0
 15 25  1  0
 13 26  1  0
 20 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  1  0
M  END
> <Source_Id>
D03666

> <Synonyms>
Declenperone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Declenperone (USAN/INN)

> <Canonical_Smiles>
Oc1nc2ccccc2n1CCCN3CCC(CC3)C(=O)c4ccc(F)cc4

> <MMDid>
33114

> <Molecular_Formula>
C22H24FN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.1852552

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 18  2  0
 17 19  2  0
 16 20  2  0
 18 20  1  0
 15 21  1  0
 16 22  1  0
 21 22  2  0
 18 23  1  0
 19 23  1  0
 19 24  1  0
 17 25  1  0
 20 25  1  0
 23 26  2  0
 24 27  2  0
  5 28  1  0
 22 28  1  0
  6 29  1  0
 24 29  1  0
 14 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D03667

> <Synonyms>
Decoquinate (USP/INN)
 Deccox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Decoquinate (USP/INN)

> <Canonical_Smiles>
CCCCCCCCCCOc1cc2C(=O)C(=CNc2cc1OCC)C(=O)OCC

> <MMDid>
33115

> <Molecular_Formula>
C24H35NO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.251524

$$$$

  SciTegic01210910592D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
D03668

> <Synonyms>
Dectaflur (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dectaflur (USAN/INN)

> <Canonical_Smiles>
F.CCCCCCCC\C=C\CCCCCCCCN

> <MMDid>
33116

> <Molecular_Formula>
C18H38FN

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.2988272

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  9 13  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
  5 15  2  0
  6 16  2  0
  7 17  2  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
 15 19  1  0
 16 20  1  0
 13 21  1  0
 19 22  1  0
 20 22  2  0
 19 23  2  0
 14 24  1  0
 20 24  1  0
 23 24  1  0
 17 25  1  0
 18 26  1  0
 21 27  1  0
 21 28  2  0
M  END
> <Source_Id>
D03669

> <Synonyms>
Deferasirox (JAN/USAN/INN)
 Exjade (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deferasirox (JAN/USAN/INN)

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O

> <MMDid>
33117

> <Molecular_Formula>
C21H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.106257

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  8 19  1  0
 10 20  1  0
  1 21  1  0
 12 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 22 27  2  0
 17 28  1  0
 23 28  2  0
 18 29  1  0
 21 29  1  0
 19 30  1  0
 24 30  1  0
 20 31  1  0
 25 31  1  0
 21 32  2  0
 22 33  1  0
 23 34  1  0
 24 35  2  0
 25 36  2  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
M  END
> <Source_Id>
D03670

> <Synonyms>
Deferoxamine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deferoxamine (USAN)

> <Canonical_Smiles>
CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

> <MMDid>
33118

> <Molecular_Formula>
C25H48N6O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.353364

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  9 15  2  0
  7 16  1  0
  9 16  1  0
 17  6  1  1
 18 10  1  1
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21 10  1  1
 22 17  1  1
 19 22  1  0
 23  3  1  1
  8 23  1  0
 15 23  1  0
 22 23  1  0
 24  4  1  1
 11 24  1  0
 18 24  1  0
 25 20  1  1
 21 25  1  0
 24 25  1  0
 13 26  2  0
 25 26  1  0
 14 27  2  0
 16 28  2  0
 19 29  1  1
 20 30  2  0
 12 31  1  0
 14 31  1  0
 13 32  1  0
 21 32  1  0
M  END
> <Source_Id>
D03671

> <Synonyms>
Deflazacort (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deflazacort (USAN/INN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]23C

> <MMDid>
33119

> <Molecular_Formula>
C25H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.215139

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  6  1  0
  3  8  1  0
  7  9  1  0
  7 13  1  0
 10 13  2  0
 14  4  1  1
 12 14  1  0
  5 15  2  0
 10 15  1  0
  6 16  2  0
 13 16  1  0
 17 11  1  1
 14 17  1  0
 18 11  1  1
 16 18  1  0
  9 19  1  0
 12 19  1  0
 18 19  1  0
  8 20  1  0
 17 20  1  0
  1 23  1  0
 15 23  1  0
  2 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
D03672

> <Synonyms>
Delequamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delequamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc2[C@H]3C[C@@H]4[C@@H](CCCN4S(=O)(=O)C)CN3CCc2c1

> <MMDid>
33120

> <Molecular_Formula>
C18H27ClN2O3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.14309171

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  2  0
  6  9  1  0
  7 10  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
 11 15  1  0
 16 12  1  1
 17  6  1  1
 16 17  1  0
 18  7  1  1
 16 18  1  0
 11 19  2  0
 12 20  2  0
 19 20  1  0
 21  3  1  1
  8 21  1  0
 17 21  1  0
 19 21  1  0
 22  4  1  1
  9 22  1  0
 18 22  1  0
 10 23  1  0
 13 23  1  0
 22 23  1  0
 20 24  1  0
 13 25  2  0
 14 26  2  0
 15 27  2  0
 14 28  1  0
 23 28  1  1
M  END
> <Source_Id>
D03675

> <Synonyms>
Delmadinone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delmadinone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(=O)C

> <MMDid>
33121

> <Molecular_Formula>
C23H27ClO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.15978771

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 11 13  2  0
  6 14  2  0
 10 14  1  0
  7 15  2  0
 11 15  1  0
  8 16  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  1 19  1  0
  9 19  1  0
M  END
> <Source_Id>
D03679

> <Synonyms>
Delucemine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delucemine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCCC(c1cccc(F)c1)c2cccc(F)c2

> <MMDid>
33122

> <Molecular_Formula>
C16H18ClF2N

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10958311

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  6  5  1  1
  7  5  1  1
  3  8  1  0
  4  9  1  0
  6 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  7 14  1  0
  6 15  1  0
 11 15  1  0
 10 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 10 18  2  0
 13 19  1  0
 13 20  1  0
  7 21  1  0
 18 21  1  0
 19 21  1  0
  8 22  1  0
 20 23  2  0
  1 24  1  0
  2 24  1  0
 14 24  1  1
  9 25  1  0
 15 26  1  1
 16 27  2  0
 17 28  1  0
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  1
M  END
> <Source_Id>
D03680

> <Synonyms>
Demethylchlortetracycline (JAN)
 Demeclocycline (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Demethylchlortetracycline (JAN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3[C@@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
33123

> <Molecular_Formula>
C21H21ClN2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09864571

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  8  6  1  1
  9  6  1  1
  5 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
  9 14  1  0
  7 15  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 12 18  2  0
 13 19  1  0
 13 20  1  0
  9 21  1  0
 18 21  1  0
 19 21  1  0
 20 22  2  0
  1 23  1  0
  2 23  1  0
 14 23  1  1
 10 24  1  0
 15 25  1  1
 16 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  2  0
 20 30  1  0
 21 31  1  1
M  END
> <Source_Id>
D03681

> <Synonyms>
Demecycline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Demecycline (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3[C@@H](O)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
33124

> <Molecular_Formula>
C21H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.137618

$$$$

  SciTegic01210910592D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  5  8  1  0
  9  6  1  1
  8  9  1  0
 10  7  1  1
  1 11  1  0
  2 12  1  0
  5 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 11 19  2  0
 11 20  1  0
 17 20  2  0
 12 21  2  0
 18 21  1  0
  3 22  1  0
 13 22  1  1
 17 22  1  0
  4 23  1  0
 16 23  1  1
 18 23  1  0
  8 24  1  1
 12 25  1  0
 14 26  1  1
 15 27  1  1
 17 28  1  0
 18 29  2  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 13 40  1  0
 10 41  1  0
 16 41  1  0
 30 45  1  0
 31 45  2  0
 38 45  1  0
 42 45  1  0
 32 46  1  0
 33 46  2  0
 39 46  1  0
 43 46  1  0
 34 47  1  0
 35 47  2  0
 42 47  1  0
 44 47  1  0
 36 48  1  0
 37 48  2  0
 43 48  1  0
 44 48  1  0
M  CHG  8  25  -1  28  -1  30  -1  32  -1  49   1  50   1  51   1  52   1
M  END
> <Source_Id>
D03685

> <Synonyms>
Denufosol tetrasodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Denufosol tetrasodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].O[C@@H]1C[C@H](O[C@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)[O-])N4C=CC(=N)N=C4[O-]

> <MMDid>
33125

> <Molecular_Formula>
C18H23N5Na4O21P4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
860.942688

$$$$

  SciTegic01210910592D

 95 99  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  5 15  1  0
  6 16  2  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 22 24  1  0
 23 25  2  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 26 30  1  0
  1 38  1  0
  2 38  1  0
 15 39  2  0
 16 39  1  0
 32 39  1  0
 22 40  2  0
 23 40  1  0
 31 40  1  0
 33 41  1  0
 34 41  2  0
 24 42  2  0
 25 42  1  0
 17 43  2  0
 41 43  1  0
 35 44  1  0
 18 45  2  0
 43 45  1  0
 46 19  1  1
 47 20  1  1
 48 21  1  1
 49 26  1  1
 50 31  1  1
 51 33  1  1
 52 36  1  1
 53 32  1  1
 37 54  1  0
 55 38  1  1
 46 56  1  0
 44 57  1  0
 47 58  1  0
 48 59  1  0
 50 60  1  0
 51 61  1  0
 52 62  1  0
 53 63  1  0
 55 64  1  0
 49 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 44 69  1  1
 56 70  2  0
 34 71  1  0
 45 71  1  0
 35 72  1  0
 54 72  2  0
 46 73  1  0
 62 73  2  0
 47 74  1  0
 57 74  2  0
 48 75  1  0
 61 75  2  0
 49 76  1  0
 64 76  2  0
 51 77  1  0
 60 77  2  0
 50 78  1  0
 63 78  2  0
 52 79  1  0
 58 79  2  0
 55 80  1  0
 59 80  2  0
  3 81  1  0
 53 81  1  0
 65 81  1  0
 42 82  1  0
 54 83  1  0
 56 84  1  0
 57 85  1  0
 58 86  1  0
 59 87  1  0
 60 88  1  0
 61 89  1  0
 62 90  1  0
 63 91  1  0
 64 92  1  0
 65 93  2  0
 36 94  1  0
 30 95  1  0
 37 95  1  0
M  END
> <Source_Id>
D03687

> <Synonyms>
Depreotide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Depreotide (USAN/INN)

> <Canonical_Smiles>
CC(C)[C@H]1N=C(O)[C@@H](CCCCN)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](Cc4ccc(O)cc4)N=C(O)[C@@H](Cc5ccccc5)N(C)C(=O)[C@@H](CCSCC(=NC[C@@H](N)C(=N[C@H](CCCCN)C(=N[C@H](CS)C(=N[C@H](CCCCN)C(=N)O)O)O)O
)O)N=C1O

> <MMDid>
33126

> <Molecular_Formula>
C65H96N16O12S2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
16

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1356.683506

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 14 16  1  0
 12 17  1  0
 17 14  1  1
 18 10  1  1
 17 18  1  0
 13 19  1  0
 18 19  1  0
 11 20  1  0
  2 21  1  0
 15 21  1  0
 16 21  1  0
 19 22  2  0
 20 23  2  0
 20 24  1  0
 21 25  1  0
M  END
> <Source_Id>
D03688

> <Synonyms>
Deprostil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deprostil (USAN/INN)

> <Canonical_Smiles>
CCCCCC(C)(O)CC[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
33127

> <Molecular_Formula>
C21H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.27701

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  2  7  2  0
  2 10  1  0
  8 10  2  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  2  0
 10 15  1  0
  7 16  1  0
 13 16  2  0
 14 17  1  0
 13 18  1  0
 17 19  1  0
 17 20  1  0
 14 22  2  0
 11 23  1  0
 15 23  1  0
 22 23  1  0
  1 26  1  0
 16 26  1  0
 12 27  1  0
 21 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
D03689

> <Synonyms>
Deracoxib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deracoxib (USAN)

> <Canonical_Smiles>
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F

> <MMDid>
33128

> <Molecular_Formula>
C17H14F3N3O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.0707976

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  2  0
  6  7  1  0
  8  9  2  0
  3 10  1  0
  8 10  1  0
  4 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  4 13  1  0
  5 13  1  0
  7 13  1  0
  1 14  1  0
  2 15  1  0
  5 15  1  0
M  END
> <Source_Id>
D03690

> <Synonyms>
Desciclovir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desciclovir (USAN/INN)

> <Canonical_Smiles>
OCCOCN1C=NC2=CNC(=N)N=C12

> <MMDid>
33129

> <Molecular_Formula>
C8H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.091275

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  2  0
  1 13  1  0
  6 14  1  0
 10 14  2  0
  8 15  1  0
 10 15  1  0
 16  7  1  1
 17 11  1  1
 16 17  1  0
 12 18  1  0
 19 11  1  1
  2 20  1  0
  3 20  1  0
 21  4  1  1
  9 21  1  0
 14 21  1  0
 22  5  1  1
 12 22  1  0
 17 22  1  0
 16 23  1  0
 18 23  1  0
 21 23  1  0
 24 13  1  1
 19 24  1  0
 22 24  1  0
 23 25  1  1
 13 26  2  0
 15 27  2  0
 18 28  1  1
 19 29  1  0
 20 29  1  0
 20 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D03691

> <Synonyms>
Descinolone acetonide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Descinolone acetonide (USAN)

> <Canonical_Smiles>
CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C

> <MMDid>
33130

> <Molecular_Formula>
C24H31FO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.2155532

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  3  4  1  0
  5  6  1  0
  1  9  1  0
  7 10  1  0
  8 11  1  0
  7 13  1  0
  8 13  1  0
  2 14  1  0
  3 14  1  0
  4 15  1  0
 12 15  2  0
  5 16  2  0
 12 16  1  0
  6 17  2  0
 15 17  1  0
 13 18  2  0
 17 18  1  0
 14 19  2  0
 18 19  1  0
 16 20  1  0
 10 21  1  0
 11 21  1  0
  9 22  2  0
 19 22  1  0
M  END
> <Source_Id>
D03693
DB00967

> <Synonyms>
Desloratadine (USAN/INN)
 Clarinex (TN)
Desloratadine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Desloratadine (USAN/INN)

> <Canonical_Smiles>
Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1

> <MMDid>
33131

> <Molecular_Formula>
C19H19ClN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.12367571

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  5 13  1  0
  9 13  2  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
 20 15  1  1
 17 20  1  0
  1 21  1  0
  2 21  1  0
 22  3  1  1
  8 22  1  0
 13 22  1  0
 20 22  1  0
 23  4  1  1
 11 23  1  0
 16 23  1  0
 24 18  1  1
 19 24  1  0
 23 24  1  0
 12 25  1  0
 14 26  2  0
 17 27  1  1
 18 28  2  0
 19 29  1  0
 21 29  1  0
 21 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D03696

> <Synonyms>
Desonide (USAN/INN)
 Desowen (TN)
 Verdeso (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desonide (USAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
33132

> <Molecular_Formula>
C24H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.21989

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 11 17  1  0
 10 18  1  0
 12 19  1  0
 19 17  1  1
 20  2  1  1
 10 20  1  0
 16 20  1  0
 19 20  1  0
 21  3  1  1
  7 21  1  0
 13 21  1  0
 15 22  1  0
 18 22  1  0
 21 22  1  0
 22 23  1  1
 11 24  1  0
 14 25  2  0
 17 26  2  0
 18 27  1  1
M  END
> <Source_Id>
D03697

> <Synonyms>
Desoximetasone (USP/INN)
 Topicort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desoximetasone (USP/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@H]1C(=O)CO

> <MMDid>
33133

> <Molecular_Formula>
C22H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.2049882

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 14  1  0
  4 15  1  0
 12 15  2  0
  8 16  1  0
 12 16  1  0
 17  5  1  1
 18  6  1  1
 17 18  1  0
 19  9  1  1
 17 19  1  0
  7 20  1  0
 13 21  1  0
 20 21  1  1
 22  2  1  1
 10 22  1  0
 15 22  1  0
 19 22  1  0
 23  3  1  1
 11 23  1  0
 18 23  1  0
 20 23  1  0
 14 24  2  0
 16 25  2  0
 21 26  2  0
 13 27  1  0
 14 27  1  0
M  END
> <Source_Id>
D03698

> <Synonyms>
Desoxycorticosterone acetate (USP)
 Doca (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desoxycorticosterone acetate (USP)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33134

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 16  1  0
 14 16  2  0
 10 17  1  0
 14 17  1  0
 18  7  1  1
 19  8  1  1
 18 19  1  0
 20 11  1  1
 18 20  1  0
  9 21  1  0
 15 22  1  0
 21 22  1  1
  1 24  1  0
  2 24  1  0
  3 24  1  0
 23 24  1  0
 25  4  1  1
 12 25  1  0
 16 25  1  0
 20 25  1  0
 26  5  1  1
 13 26  1  0
 19 26  1  0
 21 26  1  0
 17 27  2  0
 22 28  2  0
 23 29  2  0
 15 30  1  0
 23 30  1  0
M  END
> <Source_Id>
D03699

> <Synonyms>
Desoxycorticosterone pivalate (USP)
 Percorten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desoxycorticosterone pivalate (USP)

> <Canonical_Smiles>
CC(C)(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33135

> <Molecular_Formula>
C26H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.27701

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  1  0
  7 12  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
M  END
> <Source_Id>
D03700

> <Synonyms>
Deterenol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deterenol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)c1ccc(O)cc1

> <MMDid>
33136

> <Molecular_Formula>
C11H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.10260671

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  1  9  1  0
  4  9  1  0
  2 10  1  0
  9 10  2  0
  5 11  2  0
  6 11  1  0
 10 11  1  0
  6 12  1  0
  7 12  2  0
  7 13  1  0
  8 13  2  0
  8 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D03702

> <Synonyms>
Detomidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Detomidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1cccc(Cc2cnc[nH]2)c1C

> <MMDid>
33137

> <Molecular_Formula>
C12H15ClN2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.09237571

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 11  1  0
 10 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
 13 15  1  0
  5 16  2  0
 15 16  1  0
 14 17  1  0
 11 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
D03704

> <Synonyms>
Dexbrompheniramine maleate (USAN)
 Disomer (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexbrompheniramine maleate (USAN)

> <Canonical_Smiles>
CN(C)CC[C@H](c1ccc(Br)cc1)c2ccccn2.OC(=O)\C=C/C(=O)O

> <MMDid>
33138

> <Molecular_Formula>
C20H23BrN2O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.0841206

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
 14 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
 21 22  1  0
 23 21  1  1
 24 25  1  1
 19 26  1  0
 20 26  1  0
 24 26  1  0
 22 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  2  0
 25 29  2  0
 25 30  1  0
 23 33  1  0
 26 33  1  0
 31 33  2  0
 32 33  2  0
 36 37  1  0
 38 36  1  1
 39 40  1  1
 34 41  1  0
 35 41  1  0
 39 41  1  0
 37 42  1  0
 38 42  1  0
 39 42  1  0
 37 43  2  0
 40 44  2  0
 40 45  1  0
 38 48  1  0
 41 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
D03705

> <Synonyms>
Sulbactam benzathine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulbactam benzathine (USAN)

> <Canonical_Smiles>
CC1(C)[C@H](N2[C@H](CC2=O)S1(=O)=O)C(=O)O.CC3(C)[C@H](N4[C@H](CC4=O)S3(=O)=O)C(=O)O.C(CNCc5ccccc5)NCc6ccccc6

> <MMDid>
33139

> <Molecular_Formula>
C32H42N4O10S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.234238

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  1  0
  9  6  1  1
 10 11  1  1
  1 13  1  0
  2 13  1  0
  3 13  1  0
 12 13  1  0
  4 14  1  0
  5 14  1  0
 10 14  1  0
  8 15  1  0
  9 15  1  0
 10 15  1  0
  8 16  2  0
 11 17  2  0
 12 18  2  0
  7 21  1  0
 11 21  1  0
  7 22  1  0
 12 22  1  0
  9 23  1  0
 14 23  1  0
 19 23  2  0
 20 23  2  0
M  END
> <Source_Id>
D03706

> <Synonyms>
Sulbactam pivoxil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulbactam pivoxil (USAN)

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2[C@H](CC2=O)S(=O)(=O)C1(C)C

> <MMDid>
33140

> <Molecular_Formula>
C14H21NO7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.103875

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  4  6  1  0
  7  4  1  1
  8  9  1  1
 10  1  1  1
  5 10  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
  3 13  1  0
  5 13  1  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  1  0
  6 15  2  0
  9 16  2  0
  9 17  1  0
  7 20  1  0
 10 20  1  0
 18 20  2  0
 19 20  2  0
M  CHG  2  17  -1  21   1
M  END
> <Source_Id>
D03707

> <Synonyms>
Tazobactam sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazobactam sodium (USAN)

> <Canonical_Smiles>
[Na+].C[C@]1(Cn2ccnn2)[C@H](N3[C@H](CC3=O)S1(=O)=O)C(=O)[O-]

> <MMDid>
33141

> <Molecular_Formula>
C10H11N4NaO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.034787

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 13  1  0
  1 16  1  0
  2 16  1  0
  6 17  2  0
 10 17  1  0
  7 18  1  0
 11 18  1  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 21 15  1  1
 19 21  1  0
 22 14  1  1
 20 22  1  0
 18 23  2  0
 20 23  1  0
 21 23  1  0
 12 24  1  0
 14 24  1  0
 16 24  1  0
 13 25  1  0
 15 25  1  0
 22 25  1  0
 24 26  1  1
M  END
> <Source_Id>
D03709

> <Synonyms>
Dexclamol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexclamol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc5cccc([C@@H]2C1)c35

> <MMDid>
33142

> <Molecular_Formula>
C24H30ClNO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.20159171

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 18  2  0
  8 18  1  0
 17 18  1  0
  9 19  2  0
 10 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 23  1  0
 23 19  1  1
 20 23  1  0
 22 23  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 16 25  1  0
 17 25  1  0
 21 26  1  0
 22 27  2  0
M  END
> <Source_Id>
D03711

> <Synonyms>
Dexetimide (USAN/INN)
 (+)-Benzetimide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexetimide (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)[C@@](CC1)(C2CCN(Cc3ccccc3)CC2)c4ccccc4

> <MMDid>
33143

> <Molecular_Formula>
C23H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.199428

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  8  1  0
  7  9  2  0
  4 11  1  0
  5 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  1 17  1  0
  2 17  1  0
 14 17  1  0
 16 18  2  0
 10 21  1  0
 15 21  1  0
 16 22  1  0
 17 22  1  0
  3 23  1  0
 13 23  1  0
 19 23  2  0
 20 23  2  0
M  END
> <Source_Id>
D03712

> <Synonyms>
Firocoxib (USAN/INN)
 Equioxx (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Firocoxib (USAN/INN)

> <Canonical_Smiles>
CC1(C)OC(=O)C(=C1c2ccc(cc2)S(=O)(=O)C)OCC3CC3

> <MMDid>
33144

> <Molecular_Formula>
C17H20O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.103146

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  9  2  1  1
  7  9  1  0
  5 10  1  0
  7 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D03713

> <Synonyms>
Dexfenfluramine hydrochloride (USAN)
 d-Fenfluramine hydrochloride
 Redux (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexfenfluramine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN[C@H](C)Cc1cccc(c1)C(F)(F)F

> <MMDid>
33145

> <Molecular_Formula>
C12H17ClF3N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.10016131

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  1  9  1  0
  5  9  1  0
  7  9  2  0
  7 10  1  0
  8 10  1  0
  3 11  1  0
  4 12  2  0
  6 13  1  0
 10 13  2  0
  8 14  1  0
 11 15  2  0
 12 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 14 19  2  0
 14 20  1  0
M  END
> <Source_Id>
D03714
DB01283

> <Synonyms>
Lumiracoxib (USAN/INN)
Lumiracoxib

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Lumiracoxib (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1

> <MMDid>
33146

> <Molecular_Formula>
C15H13ClFNO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.06188491

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Source_Id>
D03715

> <Synonyms>
Dexibuprofen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexibuprofen (USAN/INN)

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O

> <MMDid>
33147

> <Molecular_Formula>
C13H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.13068

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  2 13  1  0
  9 14  2  0
 10 14  1  0
  7 15  2  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 17 22  1  0
 13 25  1  0
 20 25  1  0
 16 26  1  0
 21 26  1  0
 23 26  2  0
 24 26  2  0
M  END
> <Source_Id>
D03716

> <Synonyms>
Parecoxib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Parecoxib (USAN/INN)

> <Canonical_Smiles>
CCC(=NS(=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3)O

> <MMDid>
33148

> <Molecular_Formula>
C19H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.098729

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  2 13  1  0
  9 14  2  0
 10 14  1  0
  7 15  2  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 17 22  1  0
 13 25  1  0
 20 25  1  0
 16 26  1  0
 21 26  1  0
 23 26  2  0
 24 26  2  0
M  CHG  2  22  -1  27   1
M  END
> <Source_Id>
D03717

> <Synonyms>
Parecoxib sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Parecoxib sodium (USAN)

> <Canonical_Smiles>
[Na+].CCC(=NS(=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3)[O-]

> <MMDid>
33149

> <Molecular_Formula>
C19H17N2NaO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.080674

$$$$

  SciTegic01210910592D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
 20 23  1  1
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
D03718

> <Synonyms>
Dexibuprofen lysine (USAN)
 Doctrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexibuprofen lysine (USAN)

> <Canonical_Smiles>
O.CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
33150

> <Molecular_Formula>
C19H34N2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.246773

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  1
 14 16  1  0
 15 16  2  0
  3 17  1  0
 10 17  1  0
 13 17  1  0
 15 18  1  0
M  END
> <Source_Id>
D03719

> <Synonyms>
Dexivacaine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexivacaine (USAN/INN)

> <Canonical_Smiles>
CN1CCCC[C@@H]1C(=Nc2c(C)cccc2C)O

> <MMDid>
33151

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  4 17  1  0
 12 17  2  0
  6 18  2  0
  7 18  1  0
  8 19  1  0
 13 19  2  0
  9 20  2  0
 10 20  1  0
  5 21  2  0
 12 21  1  0
 14 22  2  0
 17 22  1  0
 13 23  1  0
 22 23  1  0
 11 24  1  0
 23 24  2  0
 15 25  2  0
 14 26  1  0
 18 27  1  0
 19 27  1  0
 25 27  1  0
 20 28  1  0
 21 29  1  0
 27 30  1  1
 15 31  1  0
 16 31  2  0
  1 32  1  0
 16 32  1  0
 25 32  1  0
  2 33  1  0
 24 33  1  0
 26 33  1  0
 26 34  2  0
M  END
> <Source_Id>
D03720
DB04960

> <Synonyms>
Tipifarnib (USAN/INN)
R115777

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tipifarnib (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)C=C(c2cccc(Cl)c2)c3cc(ccc13)[C@](N)(c4ccc(Cl)cc4)c5cncn5C

> <MMDid>
33152

> <Molecular_Formula>
C27H22Cl2N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.11706642

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
 12  9  1  1
 13 11  1  1
 12 13  1  0
 13 14  1  0
 10 15  1  0
 12 15  1  0
 14 16  2  0
  1 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D03721

> <Synonyms>
Dexmethylphenidate hydrochloride (USAN)
 Focalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexmethylphenidate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC(=O)[C@H]([C@@H]1CCCCN1)c2ccccc2

> <MMDid>
33153

> <Molecular_Formula>
C14H20ClNO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.11825671

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  5 11  1  0
  6 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
 16  9  1  1
 14 16  1  0
 17 13  1  1
 10 18  1  0
 18 19  1  1
 17 20  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
 17 24  1  0
 11 25  1  0
 21 25  1  0
 16 26  1  0
 19 26  2  0
 12 27  1  0
 18 27  1  0
 20 27  1  0
 14 28  2  0
 19 29  1  0
 20 30  2  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D03722

> <Synonyms>
Efegatran sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efegatran sulfate (USAN)

> <Canonical_Smiles>
CN[C@@H](Cc1ccccc1)C(=O)N2CCC[C@@H]2C(=N[C@H](CCCNC(=N)N)C=O)O.OS(=O)(=O)O

> <MMDid>
33154

> <Molecular_Formula>
C21H34N6O7S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.22097

$$$$

  SciTegic01210910592D

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Pt  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  1
M  CHG  4   9  -1  10  -1  11  -1  12  -1
M  END
> <Source_Id>
D03723
D05272

> <Synonyms>
Dexormaplatin (USAN/INN)
Ormaplatin (USAN/INN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Dexormaplatin (USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].[Cl-].[Cl-].[Pt+4].N[C@H]1CCCC[C@@H]1N

> <MMDid>
33155

> <Molecular_Formula>
C6H14Cl4N2Pt

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.95103884

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 18 13  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D03724

> <Synonyms>
Dexoxadrol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexoxadrol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1CC[C@@H](NC1)[C@@H]2COC(O2)(c3ccccc3)c4ccccc4

> <MMDid>
33156

> <Molecular_Formula>
C20H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.14955671

$$$$

  SciTegic01210910592D

 69 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  2  0
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  1  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  2  0
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 45 46  1  0
 45 47  1  0
 46 48  1  0
 45 49  1  1
 46 50  1  1
 47 51  2  0
 47 52  1  0
 48 53  2  0
 48 54  1  0
 55 56  1  0
 55 57  1  0
 56 58  1  0
 55 59  1  1
 56 60  1  1
 57 61  2  0
 57 62  1  0
 58 63  2  0
 58 64  1  0
M  END
> <Source_Id>
D03725

> <Synonyms>
Hydrocodone bitartrate (USP)
 Dicodid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocodone bitartrate (USP)

> <Canonical_Smiles>
O.O.O.O.O.COc1ccc2C[C@H]3[C@H]4CCC(=O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9CCC(=O)[C@H]%10Oc6c7[C@]9%10CCN8C.O[C@@H]([C@H](O)C(=O)O)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
33157

> <Molecular_Formula>
C44H64N2O23

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
988.389993

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  6  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
> <Source_Id>
D03726

> <Synonyms>
Panthenol (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panthenol (USP/INN)

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=NCCCO)O

> <MMDid>
33158

> <Molecular_Formula>
C9H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.131409

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 15  2  0
  9 15  1  0
 12 15  1  0
 16 12  1  1
 14 16  1  0
 10 17  2  0
 11 18  2  0
 17 18  1  0
 13 19  1  0
 16 20  1  0
 17 20  1  0
 20 21  2  0
 22  2  1  1
 13 22  1  0
 21 22  1  0
 18 23  1  0
 21 23  1  0
 19 24  2  0
 19 25  1  0
 14 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D03727
D05404

> <Synonyms>
Dexpemedolac (USAN/INN)
Pemedolac (USAN/INN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Dexpemedolac (USAN/INN)

> <Canonical_Smiles>
CC[C@@]1(CC(=O)O)OC[C@@H](Cc2ccccc2)c3c1[nH]c4ccccc34

> <MMDid>
33159

> <Molecular_Formula>
C22H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.167794

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  8  9  1  0
  7 10  2  0
  3 11  1  0
  4 17  1  0
 17 14  1  1
 15 17  1  0
  5 18  2  0
  7 18  1  0
  6 19  2  0
 12 19  1  0
 18 19  1  0
  8 20  1  0
  9 20  1  0
 10 21  1  0
 12 21  2  0
 22 13  1  1
 13 23  1  0
 16 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 14 29  1  0
 23 29  2  0
 22 30  1  0
 11 31  1  0
 15 31  1  0
 26 31  1  0
 16 32  1  0
 20 32  1  0
 25 32  1  0
 23 33  1  0
 24 34  2  0
 24 35  1  0
 25 36  2  0
 21 39  1  0
 30 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D03728

> <Synonyms>
Napsagatran (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Napsagatran (USAN)

> <Canonical_Smiles>
O.NC(=N)N1CCC[C@H](CN=C(O)C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C4CC4)C1

> <MMDid>
33160

> <Molecular_Formula>
C26H36N6O7S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.23662

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
  8 15  2  0
 13 15  1  0
  9 16  2  0
 15 16  1  0
 10 17  1  0
 12 17  1  0
 14 18  1  1
 11 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D03729

> <Synonyms>
Dexpropranolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexpropranolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NC[C@H](O)COc1cccc2ccccc12

> <MMDid>
33161

> <Molecular_Formula>
C16H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.13390671

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  1  1  1
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 13  1  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
  5 15  1  0
  6 15  1  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
 10 18  1  0
 11 19  2  0
M  END
> <Source_Id>
D03730

> <Synonyms>
Dexrazoxane (USAN/INN)
 Zinecard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexrazoxane (USAN/INN)

> <Canonical_Smiles>
C[C@H](CN1CC(=NC(=O)C1)O)N2CC(=NC(=O)C2)O

> <MMDid>
33162

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  3  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
 12  2  1  1
 11 12  1  0
  8 13  2  0
  9 13  1  0
 11 13  1  0
  3 14  1  0
 10 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D03731

> <Synonyms>
Selegiline (USAN/INN)
 Emsam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selegiline (USAN/INN)

> <Canonical_Smiles>
C[C@@H](Cc1ccccc1)N(C)CC#C

> <MMDid>
33163

> <Molecular_Formula>
C13H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.136099

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
 10 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  1
  3 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D03732

> <Synonyms>
Dexsotalol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexsotalol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NC[C@H](O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
33164

> <Molecular_Formula>
C12H21ClN2O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.09614171

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  3  9  2  0
  4  9  1  0
  2 10  1  0
  7 10  2  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
 11 13  1  0
  8 14  1  0
M  END
> <Source_Id>
D03733

> <Synonyms>
Mofegiline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mofegiline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC\C(=C\F)\CCc1ccc(F)cc1

> <MMDid>
33165

> <Molecular_Formula>
C11H14ClF2N

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.07828311

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 19  1  0
 18 20  2  0
 16 21  1  0
 17 26  2  0
 18 26  1  0
 24 26  1  0
 19 27  2  0
 20 27  1  0
 25 27  1  0
 22 28  2  0
 23 28  1  0
 22 29  1  0
 23 30  2  0
 29 32  2  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 31 35  1  0
  2 36  1  0
  3 36  1  0
  4 36  1  0
 24 36  1  0
  5 37  1  0
  6 37  1  0
  7 37  1  0
 29 37  1  0
  8 38  1  0
  9 38  1  0
 10 38  1  0
 30 38  1  0
 11 39  1  0
 12 39  1  0
 28 40  1  0
 33 40  1  0
 21 41  1  0
 25 41  1  0
 33 41  1  0
 32 42  1  0
 34 43  2  0
 35 44  2  0
 34 45  1  0
 39 45  1  0
 35 46  1  0
 39 46  1  0
M  END
> <Source_Id>
D03734

> <Synonyms>
Eldacimibe (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eldacimibe (USAN/INN)

> <Canonical_Smiles>
CCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C

> <MMDid>
33166

> <Molecular_Formula>
C39H58N2O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.434573

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 20 21  2  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 26  2  0
 17 26  1  0
 18 27  2  0
 19 27  1  0
 20 28  1  0
 25 28  2  0
 25 29  1  0
 21 30  1  0
 29 30  2  0
 26 31  1  0
 27 32  1  0
 31 32  2  0
 28 35  1  0
 29 36  1  0
 30 37  1  0
 34 37  2  0
 31 38  1  0
 33 38  2  0
 32 39  1  0
 33 39  1  0
 22 40  1  0
 23 40  1  0
 34 40  1  0
 34 41  1  0
 24 42  1  0
 33 42  1  0
M  END
> <Source_Id>
D03735

> <Synonyms>
Lecimibide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lecimibide (USAN)

> <Canonical_Smiles>
CCCCCCCN(CCCCCSc1nc(c2ccccc2)c([nH]1)c3ccccc3)C(=Nc4ccc(F)cc4F)O

> <MMDid>
33167

> <Molecular_Formula>
C34H40F2N4OS

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.2890884

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
  1 22  1  0
  9 22  2  0
 10 22  1  0
 11 23  2  0
 12 23  1  0
  7 24  2  0
  8 25  2  0
 24 25  1  0
 13 26  2  0
 24 26  1  0
 14 27  2  0
 25 27  1  0
 21 28  1  0
 21 29  2  0
  2 31  1  0
  3 31  1  0
  4 31  1  0
 28 31  1  0
 26 32  1  0
 30 32  1  0
 29 33  1  0
 30 33  1  0
 28 34  2  0
 15 35  1  0
 16 35  1  0
 17 35  1  0
 23 36  1  0
 29 36  1  0
 34 36  1  0
 30 37  2  0
 18 38  1  0
 19 38  1  0
 20 39  1  0
 27 39  1  0
M  END
> <Source_Id>
D03736
DB03044

> <Synonyms>
Doramapimod (USAN/INN)
1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Doramapimod (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C

> <MMDid>
33168

> <Molecular_Formula>
C31H37N5O3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.28964

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
  2 13  1  0
  8 14  1  0
 10 14  2  0
 15  7  1  1
 13 15  1  0
 11 16  2  0
 15 16  1  0
 12 17  2  0
 16 17  1  0
  9 18  1  0
 10 19  1  0
 18 19  2  0
 11 20  1  0
 12 21  1  0
 20 21  2  0
 14 22  1  0
 17 22  1  0
 13 23  2  0
 22 24  2  0
 23 24  1  0
  3 25  1  0
 18 25  1  0
  4 26  1  0
 19 26  1  0
  5 27  1  0
 20 27  1  0
  6 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D03737

> <Synonyms>
Dextofisopam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextofisopam (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C

> <MMDid>
33169

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910592D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  2  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
  9 23  1  0
 10 23  1  0
 16 23  1  0
 11 24  2  0
 12 24  1  0
 17 24  1  0
 18 25  1  0
 20 25  2  0
 13 26  2  0
 14 26  1  0
 27 16  1  1
 28 17  1  1
 29 18  1  1
 15 30  1  0
 19 31  1  0
 27 32  1  0
 30 32  1  0
 28 33  1  0
 29 34  1  0
  3 35  1  0
  4 35  1  0
 19 35  1  0
 35 36  1  0
 20 37  1  0
 21 37  2  0
 21 38  1  0
 25 38  1  0
 28 39  1  0
 31 39  2  0
 27 40  1  0
 34 40  2  0
 29 41  1  0
 33 41  2  0
 30 42  1  1
 31 43  1  0
 32 44  1  1
 33 45  1  0
 34 46  1  0
  5 47  1  0
 26 47  1  0
M  END
> <Source_Id>
D03738

> <Synonyms>
Enalkiren (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enalkiren (USAN/INN)

> <Canonical_Smiles>
COc1ccc(C[C@@H](N=C(O)CC(C)(C)N)C(=N[C@H](Cc2cnc[nH]2)C(=N[C@H](CC3CCCCC3)[C@H](O)[C@H](O)CC(C)C)O)O)cc1

> <MMDid>
33170

> <Molecular_Formula>
C35H56N6O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.426134

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  8  1  1  1
  7  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
D03740

> <Synonyms>
Dextroamphetamine (USAN)
 Dexamfetamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextroamphetamine (USAN)

> <Canonical_Smiles>
C[C@@H](N)Cc1ccccc1

> <MMDid>
33171

> <Molecular_Formula>
C9H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.104799

$$$$

  SciTegic01210910592D

 67 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
 12 13  2  0
 12 14  1  0
 15 16  2  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 17 21  1  0
 16 22  1  0
 17 23  1  0
  2 31  1  0
  3 31  1  0
 24 31  1  0
  4 32  1  0
  5 32  1  0
 33  6  1  1
 11 33  1  0
 18 34  2  0
 19 34  1  0
 25 34  1  0
 20 35  2  0
 29 35  1  0
 26 36  1  0
 28 36  2  0
 37 27  1  1
 32 37  1  0
 38 24  1  1
 39 25  1  1
 21 40  1  0
 41 26  1  1
 27 42  1  0
 38 42  1  0
 33 43  1  0
 37 44  1  0
 40 45  1  1
 41 46  1  0
 43 47  1  0
 39 48  1  0
  7 50  1  0
  8 50  1  0
  9 50  1  0
 28 51  1  0
 30 51  2  0
 22 52  2  0
 35 52  1  0
 29 53  1  0
 47 53  2  0
 30 54  1  0
 36 54  1  0
 38 55  1  0
 46 55  2  0
 39 56  1  0
 45 56  2  0
 43 57  1  1
 44 57  2  0
 10 58  1  0
 41 58  1  0
 48 58  1  0
 23 59  1  0
 40 59  1  0
 49 59  1  0
 42 60  1  1
 44 61  1  0
 45 62  1  0
 46 63  1  0
 47 64  1  0
 48 65  2  0
 49 66  2  0
 49 67  1  0
 50 67  1  0
M  END
> <Source_Id>
D03741

> <Synonyms>
Ditekiren (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ditekiren (USAN)

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N=C(O)[C@H](C[C@@H](O)[C@@H](CC(C)C)N=C(O)[C@@H](Cc1cnc[nH]1)N(C)C(=O)[C@@H](Cc2ccccc2)N=C(O)[C@H]3CCCN3C(=O)OC(C)(C)C)C(C)C)C(=NCc4ccccn4)O

> <MMDid>
33172

> <Molecular_Formula>
C50H75N9O8

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.573861

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  1  0
  1 21  1  0
  2 21  1  0
 10 22  1  0
 11 22  1  0
 18 22  1  0
 12 23  2  0
 13 23  1  0
 19 23  1  0
 24 18  1  1
 25 19  1  1
 26 20  1  1
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 24 32  1  0
 29 32  2  0
 26 33  1  0
 28 33  2  0
 25 34  1  0
 31 34  2  0
 14 35  1  0
 15 35  1  0
 31 35  1  0
 27 36  1  1
 28 37  1  0
 29 38  1  0
 30 39  2  0
 31 40  1  0
 16 41  1  0
 17 41  1  0
 21 42  1  0
 30 42  1  0
  3 43  1  0
 20 43  1  0
M  END
> <Source_Id>
D03743

> <Synonyms>
Terlakiren (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terlakiren (USAN/INN)

> <Canonical_Smiles>
CSC[C@@H](N=C(O)[C@@H](Cc1ccccc1)N=C(O)N2CCOCC2)C(=N[C@H](CC3CCCCC3)[C@H](O)C(=O)OC(C)C)O

> <MMDid>
33173

> <Molecular_Formula>
C31H48N4O7S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.324372

$$$$

  SciTegic01210910592D

 49 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  1  0
  1 25  1  0
  2 25  1  0
 18 25  1  0
 10 26  2  0
 11 26  1  0
 19 26  1  0
 12 27  1  0
 13 27  1  0
 20 27  1  0
 28 19  1  1
 23 28  1  0
 21 29  1  0
 22 29  2  0
 30 20  1  1
 31 21  1  1
 18 32  1  0
 30 33  1  0
 32 33  1  0
 28 34  1  0
 31 35  1  0
 24 36  2  0
 29 36  1  0
 30 37  1  0
 35 37  2  0
 31 38  1  0
 34 38  2  0
  3 39  1  0
 14 39  1  0
 15 39  1  0
 16 40  1  0
 17 40  1  0
 32 41  1  1
 33 42  1  1
 34 43  1  0
 35 44  1  0
 22 47  1  0
 24 47  1  0
 23 48  1  0
 40 48  1  0
 45 48  2  0
 46 48  2  0
M  END
> <Source_Id>
D03745

> <Synonyms>
Zankiren hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zankiren hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)C[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)N=C(O)[C@@H](Cc2cscn2)N=C(O)[C@@H](Cc3ccccc3)CS(=O)(=O)N4CCN(C)CC4

> <MMDid>
33174

> <Molecular_Formula>
C35H56ClN5O6S2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.33605471

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  8  9  1  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
 14  4  1  1
 11 15  1  0
 12 15  2  0
 16 10  1  1
 14 16  1  0
 17  7  1  1
  8 17  1  0
 14 17  1  0
 15 17  1  0
  1 18  1  0
  9 18  1  0
 16 18  1  0
 13 19  1  0
M  END
> <Source_Id>
D03746

> <Synonyms>
Dextrorphan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextrorphan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CC[C@@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34

> <MMDid>
33175

> <Molecular_Formula>
C17H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.15464171

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 14  2  0
  6 14  1  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  9 17  2  0
 11 17  1  0
 10 18  2  0
 16 18  1  0
 15 19  1  0
 17 20  1  0
 12 21  3  0
 18 22  1  0
 19 22  2  0
 19 23  1  0
  3 25  1  0
  4 26  1  0
 13 27  1  0
 24 27  2  0
 25 27  1  0
 26 27  1  0
M  END
> <Source_Id>
D03747

> <Synonyms>
Ibrolipim (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibrolipim (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(Cc1ccc(cc1)C(=Nc2ccc(Br)cc2C#N)O)OCC

> <MMDid>
33176

> <Molecular_Formula>
C19H20BrN2O4P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.0344076

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  6  7  1  0
  3 10  1  0
  9 11  1  0
  8 12  1  0
  4 14  1  0
 13 14  2  0
  8 15  1  0
 13 15  1  0
 16  5  1  1
 17  6  1  1
 16 17  1  0
 18  9  1  1
 16 18  1  0
  7 19  1  0
 20  2  1  1
 11 20  1  0
 17 20  1  0
 19 20  1  0
 21 10  1  1
 12 21  1  0
 14 21  1  0
 18 21  1  0
 15 22  2  0
 19 23  2  0
M  END
> <Source_Id>
D03749

> <Synonyms>
Plomestane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Plomestane (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34CC#C)[C@H]1CCC2=O

> <MMDid>
33177

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
M  CHG  2  21  -1  25   1
M  END
> <Source_Id>
D03750

> <Synonyms>
Dextrothyroxine sodium (USAN)
 Choloxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextrothyroxine sodium (USAN)

> <Canonical_Smiles>
O.[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
33178

> <Molecular_Formula>
C15H12I4NNaO5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
816.679191

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  6 16  1  0
  8 16  1  0
  9 16  1  0
  4 17  2  0
  5 17  1  0
 15 17  1  0
 12 18  2  0
 13 18  1  0
 12 19  1  0
  7 20  1  0
 19 20  1  0
 14 21  2  0
 18 21  1  0
 14 22  1  0
 19 22  2  0
 13 23  1  0
 21 24  1  0
 23 24  2  0
 20 25  2  0
 10 26  1  0
 11 26  1  0
 15 26  1  0
 23 27  1  0
 22 28  1  0
 25 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
M  END
> <Source_Id>
D03751

> <Synonyms>
Icopezil maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Icopezil maleate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.OC1=Nc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2C1

> <MMDid>
33179

> <Molecular_Formula>
C27H29N3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.205637

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 17  2  1  1
  9 18  2  0
 10 18  1  0
 13 18  1  0
 11 19  2  0
 15 19  1  0
 12 20  2  0
 16 20  1  0
 19 20  1  0
 21 14  1  1
 15 22  1  0
 17 23  1  0
 22 24  1  1
 21 25  1  0
 17 26  1  0
 21 26  1  0
 16 27  1  0
 22 27  1  0
 23 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
  3 32  1  0
 25 32  1  0
M  END
> <Source_Id>
D03752

> <Synonyms>
Quinapril (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinapril (USP/INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O

> <MMDid>
33180

> <Molecular_Formula>
C25H30N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.215473

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
 12  3  1  1
 13  9  1  1
 11 13  1  0
 14  8  1  1
 15 10  1  1
 13 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  1
 14 19  1  0
 12 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  1  0
 17 22  2  0
 18 23  2  0
 18 24  1  0
 19 25  2  0
  5 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D03753

> <Synonyms>
Perindopril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perindopril (USAN/INN)

> <Canonical_Smiles>
CCC[C@@H](N[C@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)O)C(=O)OCC

> <MMDid>
33181

> <Molecular_Formula>
C19H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.231123

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  3  5  1  0
  5  6  2  0
  4  7  2  0
  2  8  2  0
  3  8  1  0
  2  9  1  0
  5  9  1  0
  4 10  1  0
  6 10  1  0
  6 11  1  0
M  END
> <Source_Id>
D03754

> <Synonyms>
Dezaguanine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dezaguanine (USAN/INN)

> <Canonical_Smiles>
OC1=C2NC=NC2=CC(=N)N1

> <MMDid>
33182

> <Molecular_Formula>
C6H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.054161

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  3  5  1  0
  5  6  2  0
  4  7  2  0
  2  8  2  0
  3  8  1  0
  2  9  1  0
  5  9  1  0
  4 10  1  0
  6 10  1  0
  6 11  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  2  0
M  END
> <Source_Id>
D03755

> <Synonyms>
Dezaguanine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dezaguanine mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.OC1=C2NC=NC2=CC(=N)N1

> <MMDid>
33183

> <Molecular_Formula>
C7H10N4O4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.042277

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 16  2  1  1
  9 17  2  0
 10 17  1  0
 13 17  1  0
 18 11  1  1
 15 18  1  0
 19 14  1  1
 20 12  1  1
 18 20  1  0
 15 21  1  0
 16 22  1  0
 21 23  1  1
 19 24  1  0
 16 25  1  0
 19 25  1  0
 20 26  1  0
 21 26  1  0
 22 26  1  0
 22 27  2  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
  3 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D03756

> <Synonyms>
Indolapril hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indolapril hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H]3CCCC[C@@H]3C[C@@H]2C(=O)O

> <MMDid>
33184

> <Molecular_Formula>
C24H35ClN2O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.22345071

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  7  1  0
  4  7  2  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 10 17  1  0
  8 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D03757

> <Synonyms>
Dezinamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dezinamide (USAN/INN)

> <Canonical_Smiles>
OC(=N)N1CC(C1)Oc2cccc(c2)C(F)(F)F

> <MMDid>
33185

> <Molecular_Formula>
C11H11F3N2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.0772626

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  8  9  1  0
  4 10  1  0
  5 12  2  0
  8 12  1  0
  9 13  1  0
 14  6  1  1
  7 15  2  0
 12 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 10 19  1  0
 13 20  1  1
 14 20  1  0
 11 21  1  0
 15 21  1  0
 17 21  1  0
 16 22  2  0
 16 23  1  0
 17 24  2  0
 18 25  2  0
 18 26  1  0
M  END
> <Source_Id>
D03758

> <Synonyms>
Libenzapril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Libenzapril (USAN/INN)

> <Canonical_Smiles>
NCCCC[C@@H](N[C@@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O

> <MMDid>
33186

> <Molecular_Formula>
C18H25N3O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.179422

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  7 13  2  0
  8 14  1  0
  9 14  1  0
  7 15  1  0
 11 15  1  0
  6 16  1  0
 15 16  2  0
  8 17  1  0
 10 17  1  0
 12 18  2  0
 13 18  1  0
 11 19  2  0
 12 20  1  0
 14 21  1  0
  9 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D03759

> <Synonyms>
Diacetolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diacetolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1ccc(cc1C(=O)C)N=C(C)O

> <MMDid>
33187

> <Molecular_Formula>
C16H25ClN2O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.15028571

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
 11  2  1  1
  9 11  1  0
 12  3  1  1
  9 12  1  0
  7 13  2  0
 10 13  1  0
  8 14  2  0
 13 14  1  0
 10 15  1  0
 11 16  1  0
 15 17  1  1
 12 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 16 20  2  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
  4 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D03760

> <Synonyms>
Pentopril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentopril (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](C)C[C@H](C)C(=O)N1[C@H](Cc2ccccc12)C(=O)O

> <MMDid>
33188

> <Molecular_Formula>
C18H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.157624

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 21 22  1  0
 11 23  2  0
 12 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 16 25  1  0
 23 25  1  0
 17 26  1  0
 24 26  1  0
  3 27  1  0
  4 27  1  0
 21 27  1  0
 18 28  1  0
 19 28  1  0
 20 28  1  0
 22 29  1  0
 25 29  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
 35 36  1  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 46  1  0
 46 47  1  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D03762

> <Synonyms>
Diamocaine cyclamate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diamocaine cyclamate (USAN)

> <Canonical_Smiles>
CCN(CC)CCOC1(CCN(CCNc2ccccc2)CC1)c3ccccc3.OS(=O)(=O)NC4CCCCC4.OS(=O)(=O)NC5CCCCC5

> <MMDid>
33189

> <Molecular_Formula>
C37H63N5O7S2

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.416892

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
 11  1  1  1
 10 11  1  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
  2 16  1  0
  3 16  1  0
  4 16  1  0
 15 16  1  0
  9 17  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 15 21  2  0
 10 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D03763

> <Synonyms>
Pivopril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pivopril (USAN/INN)

> <Canonical_Smiles>
C[C@@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1

> <MMDid>
33190

> <Molecular_Formula>
C16H27NO4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.16608

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  7  8  2  0
  6  9  1  0
  7 10  1  0
  1 11  1  0
  9 11  2  0
  2 12  1  0
  9 13  1  0
  8 16  1  0
 12 16  1  0
 14 16  2  0
 15 16  2  0
M  END
> <Source_Id>
D03764

> <Synonyms>
Diapamide (USAN)
 Tiamizide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diapamide (USAN)

> <Canonical_Smiles>
CNS(=O)(=O)c1cc(ccc1Cl)C(=NC)O

> <MMDid>
33191

> <Molecular_Formula>
C9H11ClN2O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.01789171

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  1  0
 15  2  1  1
  7 16  2  0
  8 16  1  0
  9 16  1  0
 17 10  1  1
 13 18  1  0
 15 19  1  0
 18 20  1  1
 17 21  1  0
 13 22  1  0
 14 22  1  0
 15 23  1  0
 17 23  1  0
 14 24  1  0
 18 24  1  0
 19 24  1  0
 19 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  2  0
  3 29  1  0
 21 29  1  0
 11 30  1  0
 22 30  1  0
 12 31  1  0
 22 31  1  0
M  END
> <Source_Id>
D03765

> <Synonyms>
Spirapril hydrochloride (USAN)
 Renormax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spirapril hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2CC3(C[C@@H]2C(=O)O)SCCS3

> <MMDid>
33192

> <Molecular_Formula>
C22H31ClN2O5S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.13629271

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  5 13  1  0
  9 14  1  0
 15 16  2  0
 17 18  1  0
 10 23  2  0
 11 23  1  0
 21 23  1  0
 17 24  2  0
 19 24  1  0
 15 25  1  0
 20 25  2  0
 24 25  1  0
 16 26  1  0
 19 26  2  0
 18 27  2  0
 20 27  1  0
 12 28  2  0
 13 29  1  0
 28 29  1  0
 14 30  2  0
 28 30  1  0
 22 31  1  0
 26 32  1  0
 29 32  2  0
 31 33  2  0
 31 34  1  0
 33 35  1  0
 34 36  2  0
 35 36  1  0
 21 37  1  0
 30 37  1  0
 32 37  1  0
 22 38  1  0
 27 38  1  0
M  END
> <Source_Id>
D03766

> <Synonyms>
Diaplasinin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diaplasinin (USAN)

> <Canonical_Smiles>
CCCCCc1c(c2ccc3cc(OCc4nn[nH]n4)ccc3c2)n(Cc5ccccc5)c6ccccc16

> <MMDid>
33193

> <Molecular_Formula>
C32H31N5O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.25286

$$$$

  SciTegic01210910592D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 15  1  1  1
 14 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 12 19  1  0
 15 20  1  0
 19 21  1  1
 16 22  1  0
 13 23  1  0
 19 23  1  0
 20 23  1  0
 20 24  2  0
 21 25  2  0
 21 26  1  0
 22 27  2  0
 14 28  1  0
 22 28  1  0
 17 29  1  0
 18 29  1  1
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  2  0
 44 30  1  1
 43 44  1  0
 37 45  2  0
 38 45  1  0
 39 46  2  0
 40 46  1  0
 41 47  1  0
 42 47  1  0
 41 48  1  0
 44 49  1  0
 48 50  1  1
 45 51  1  0
 42 52  1  0
 48 52  1  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
 50 55  1  0
 51 56  2  0
 43 57  1  0
 51 57  1  0
 46 58  1  0
 47 58  1  1
M  CHG  3  26  -1  55  -1  59   2
M  END
> <Source_Id>
D03767

> <Synonyms>
Zofenopril calcium (USAN)
 Zoprace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zofenopril calcium (USAN)

> <Canonical_Smiles>
[Ca+2].C[C@@H](CSC(=O)c1ccccc1)C(=O)N2C[C@@H](C[C@@H]2C(=O)[O-])Sc3ccccc3.C[C@@H](CSC(=O)c4ccccc4)C(=O)N5C[C@@H](C[C@@H]5C(=O)[O-])Sc6ccccc6

> <MMDid>
33194

> <Molecular_Formula>
C44H44CaN2O8S4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.1606432

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
  5 11  1  0
 12  1  1  1
  6 13  2  0
  7 13  1  0
  9 13  1  0
 14 10  1  1
  8 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  1
 12 19  1  0
 14 19  1  0
 11 20  1  0
 15 20  1  0
 16 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
M  END
> <Source_Id>
D03769

> <Synonyms>
Enalaprilat (USP)
 Vasotec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enalaprilat (USP)

> <Canonical_Smiles>
O.O.C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@@H]2C(=O)O

> <MMDid>
33195

> <Molecular_Formula>
C18H28N2O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.189653

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  8  1  0
  5  8  1  0
  6  8  2  0
  5  9  1  0
  7  9  2  0
  4 10  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  0
 12 14  2  0
 13 15  2  0
  7 16  1  0
 13 16  1  0
 12 17  1  0
 13 17  1  0
  1 18  1  0
 10 18  1  0
  2 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D03771

> <Synonyms>
Diaveridine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diaveridine (USAN/INN)

> <Canonical_Smiles>
COc1ccc(CC2=CNC(=N)NC2=N)cc1OC

> <MMDid>
33196

> <Molecular_Formula>
C13H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.127326

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  7 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 18  2  0
 10 18  1  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
 15 20  1  0
 16 20  1  0
 20 19  1  1
 15 21  1  0
 17 22  1  0
 21 23  1  1
 16 24  1  0
 21 24  1  0
 22 24  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 14 30  1  0
 17 30  1  0
 28 30  1  0
 29 30  2  0
M  END
> <Source_Id>
D03772

> <Synonyms>
Fosinoprilat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosinoprilat (USAN/INN)

> <Canonical_Smiles>
OC(=O)[C@H]1C[C@@H](CN1C(=O)CP(=O)(O)CCCCc2ccccc2)C3CCCCC3

> <MMDid>
33197

> <Molecular_Formula>
C23H34NO5P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.217461

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 15  1  1  1
  7 16  2  0
  8 16  1  0
 11 16  1  0
  9 17  2  0
 13 17  1  0
 10 18  2  0
 14 18  1  0
 17 18  1  0
 19 12  1  1
 13 20  1  0
 15 21  1  0
 19 22  1  0
 20 23  1  1
 15 24  1  0
 19 24  1  0
 14 25  1  0
 20 25  1  0
 21 25  1  0
 21 26  2  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
M  END
> <Source_Id>
D03773

> <Synonyms>
Quinaprilat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinaprilat (USAN/INN)

> <Canonical_Smiles>
C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O

> <MMDid>
33198

> <Molecular_Formula>
C23H26N2O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.184173

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  9 11  2  0
 10 12  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
 11 14  1  0
  9 17  1  0
 15 17  2  0
 10 18  1  0
 16 18  2  0
  5 19  1  0
  6 19  1  0
 11 19  1  0
  7 20  1  0
  8 20  1  0
 12 20  1  0
 13 21  2  0
 14 22  2  0
 15 23  1  0
 16 24  1  0
  3 25  1  0
 15 25  1  0
  4 26  1  0
 16 26  1  0
M  END
> <Source_Id>
D03774

> <Synonyms>
Diaziquone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diaziquone (USAN/INN)

> <Canonical_Smiles>
CCOC(=NC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)N=C(O)OCC)O

> <MMDid>
33199

> <Molecular_Formula>
C16H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.138286

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  1  0
 13  1  1  1
  5 14  2  0
  6 14  1  0
  7 14  1  0
 15  8  1  1
 11 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  1  1
 11 20  1  0
 12 20  1  0
 13 21  1  0
 15 21  1  0
 12 22  1  0
 16 22  1  0
 17 22  1  0
 17 23  2  0
 18 24  2  0
 18 25  1  0
 19 26  2  0
 19 27  1  0
  9 28  1  0
 20 28  1  0
 10 29  1  0
 20 29  1  0
M  END
> <Source_Id>
D03775

> <Synonyms>
Spiraprilat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiraprilat (USAN/INN)

> <Canonical_Smiles>
C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N2CC3(C[C@@H]2C(=O)O)SCCS3

> <MMDid>
33200

> <Molecular_Formula>
C20H26N2O5S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.128315

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
 10  1  1  1
  9 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  8 12  1  0
  7 13  1  0
 10 14  1  0
 13 15  1  1
  8 16  1  0
 13 16  1  0
 14 16  1  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
  9 20  1  0
 11 21  1  0
 12 21  1  1
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  0
 25 28  1  1
 27 29  2  0
 27 30  1  0
 24 31  1  0
 27 31  1  0
 26 32  2  0
 26 33  1  0
M  END
> <Source_Id>
D03776

> <Synonyms>
Zofenoprilat arginine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zofenoprilat arginine (USAN)

> <Canonical_Smiles>
C[C@@H](CS)C(=O)N1C[C@@H](C[C@@H]1C(=O)O)Sc2ccccc2.N[C@H](CCCNC(=N)N)C(=O)O

> <MMDid>
33201

> <Molecular_Formula>
C21H33N5O5S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.192312

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  1  0
 12 14  1  0
  8 15  3  0
  9 16  1  0
 10 16  2  0
 10 17  1  0
 13 17  1  0
 14 17  1  0
 18 19  1  0
 18 20  1  0
 21 23  1  0
 22 24  2  0
 21 28  2  0
 22 28  1  0
 25 28  1  0
 23 29  2  0
 24 29  1  0
 19 30  1  0
 26 30  2  0
 20 31  1  0
 29 31  1  0
 25 32  3  0
 26 33  1  0
 27 33  2  0
 27 34  1  0
 30 34  1  0
 31 34  1  0
M  END
> <Source_Id>
D03778

> <Synonyms>
Fadrozole hydrochloride hydrate (JAN)
 Afema (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fadrozole hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cl.N#Cc1ccc(cc1)C2CCCc3cncn23.N#Cc4ccc(cc4)C5CCCc6cncn56

> <MMDid>
33202

> <Molecular_Formula>
C28H30Cl2N6O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.18581442

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  1  8  2  0
  2  8  1  0
  3  9  1  0
  7  9  2  0
  4 10  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 13 16  1  0
 12 17  1  0
 13 18  2  0
M  END
> <Source_Id>
D03780

> <Synonyms>
Dibromsalan (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibromsalan (USAN)

> <Canonical_Smiles>
Oc1ccc(Br)cc1C(=O)Nc2ccc(Br)cc2

> <MMDid>
33203

> <Molecular_Formula>
C13H9Br2NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.9000042

$$$$

  SciTegic01210910592D

 68 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  2 12  1  0
  8 12  2  0
  4 13  1  0
  9 13  2  0
  3 14  2  0
  8 14  1  0
  5 15  1  0
  9 16  1  0
 15 16  2  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
  6 19  1  0
 11 19  2  0
 10 20  2  0
 15 20  1  0
 10 21  1  0
 16 21  1  0
  7 22  1  0
 11 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  2  0
 28 29  2  0
 24 34  1  0
 30 34  2  0
 26 35  1  0
 31 35  2  0
 25 36  2  0
 30 36  1  0
 27 37  1  0
 31 38  1  0
 37 38  2  0
 34 39  1  0
 35 39  1  0
 36 40  1  0
 28 41  1  0
 33 41  2  0
 32 42  2  0
 37 42  1  0
 32 43  1  0
 38 43  1  0
 29 44  1  0
 33 44  1  0
 39 44  1  0
 45 46  2  0
 45 47  1  0
 46 48  1  0
 47 49  2  0
 47 50  1  0
 48 51  2  0
 48 52  1  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 55 58  1  0
 56 59  2  0
 56 60  1  0
 61 62  2  0
 61 63  1  0
 62 64  1  0
 63 65  2  0
 63 66  1  0
 64 67  2  0
 64 68  1  0
M  END
> <Source_Id>
D03781

> <Synonyms>
Liarozole fumarate (USAN)
 Liazal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Liarozole fumarate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.Clc1cccc(c1)C(c2ccc3nc[nH]c3c2)n4ccnc4.Clc5cccc(c5)C(c6ccc7nc[nH]c7c6)n8ccnc8

> <MMDid>
33204

> <Molecular_Formula>
C46H38Cl2N8O12

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
8

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.19862742

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
  6 16  1  0
 13 17  1  0
 14 18  1  0
 17 19  2  0
 18 20  2  0
 15 21  1  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D03782

> <Synonyms>
Dibutyl sebacate (NF)
 DBS

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibutyl sebacate (NF)

> <Canonical_Smiles>
CCCCOC(=O)CCCCCCCCC(=O)OCCCC

> <MMDid>
33205

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210910592D

 58 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
 26 27  2  0
 28 29  1  0
 30 31  1  0
 26 33  1  0
 32 33  1  0
 28 34  1  0
 27 35  1  0
 36 32  1  1
 33 37  2  0
 35 38  2  0
 37 38  1  0
 34 39  1  0
 40 30  1  1
 37 40  1  0
 39 40  1  0
 29 41  1  0
 36 41  1  0
 40 41  1  0
 24 42  1  0
 31 42  1  0
 36 42  1  0
 34 43  2  0
 41 44  1  1
 25 45  1  0
 35 45  1  0
 38 46  1  0
 39 46  1  1
 47 48  1  0
 49 50  2  0
 47 51  2  0
 49 51  1  0
 48 52  2  0
 50 52  1  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 53 56  2  0
 54 57  1  0
 54 58  2  0
M  END
> <Source_Id>
D03783

> <Synonyms>
Oxycodone terephthalate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxycodone terephthalate (USP)

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.COc6ccc7C[C@@H]8N(C)CC[C@@]9%10[C@H](Oc6c79)C(=O)CC[C@@]8%10O.OC(=O)c%11ccc(cc%11)C(=O)O

> <MMDid>
33206

> <Molecular_Formula>
C44H48N2O12

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
796.320728

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  2 12  1  0
  8 12  2  0
  4 13  1  0
  9 13  2  0
  3 14  2  0
  8 14  1  0
  5 15  1  0
  9 16  1  0
 15 16  2  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
  6 19  1  0
 11 19  2  0
 10 20  2  0
 15 20  1  0
 10 21  1  0
 16 21  1  0
  7 22  1  0
 11 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D03784

> <Synonyms>
Liarozole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Liarozole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Clc1cccc(c1)C(c2ccc3nc[nH]c3c2)n4ccnc4

> <MMDid>
33207

> <Molecular_Formula>
C17H14Cl2N4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.05955142

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  8  9  2  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  2 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 12 13  1  0
 11 14  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 15 21  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  0
 22 28  1  0
M  END
> <Source_Id>
D03785
DB01495

> <Synonyms>
Dichloralphenazone (USP)
Dichloralphenazone

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Dichloralphenazone (USP)

> <Canonical_Smiles>
CN1N(C(=O)C=C1C)c2ccccc2.OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl

> <MMDid>
33208

> <Molecular_Formula>
C15H18Cl6N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.93468926

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  2 11  2  0
  3 11  1  0
  4 12  1  0
  8 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 14 15  2  0
 16 11  1  1
 12 16  1  0
 13 17  1  0
  9 18  1  0
 10 18  2  0
  9 19  2  0
 14 20  1  0
 20 21  2  0
  1 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 16 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D03786

> <Synonyms>
Vorozole (USAN/INN)
 Rivizor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vorozole (USAN/INN)

> <Canonical_Smiles>
Cn1nnc2ccc(cc12)[C@@H](c3ccc(Cl)cc3)n4cncn4

> <MMDid>
33209

> <Molecular_Formula>
C16H13ClN6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.08902171

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  2  0
  1 10  1  0
  4 10  1  0
  6 11  1  0
  7 11  2  0
  2 12  1  0
  8 12  1  0
  5 13  1  0
 12 13  2  0
  9 15  1  0
 13 16  1  0
  6 17  1  0
  7 18  1  0
 14 18  2  0
 10 19  1  1
 11 19  1  0
 14 19  1  0
 14 20  1  0
M  END
> <Source_Id>
D03787

> <Synonyms>
Nepicastat hydrochloride (USAN)
 Nepicastat hydrochloride monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nepicastat hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.NCc1cnc(S)n1[C@@H]2CCc3c(F)cc(F)cc3C2

> <MMDid>
33210

> <Molecular_Formula>
C14H18ClF2N3OS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.08271711

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
  6 15  2  0
  7 16  2  0
 15 16  1  0
 12 17  1  0
 15 18  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
 12 21  1  0
 18 21  2  0
 16 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 22 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
D03788

> <Synonyms>
Sivelestat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sivelestat (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=NCC(=O)O)O

> <MMDid>
33211

> <Molecular_Formula>
C20H22N2O7S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.114774

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
M  END
> <Source_Id>
D03790

> <Synonyms>
Dichlorotetrafluoroethane (NF)
 Cryofluorane (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dichlorotetrafluoroethane (NF)

> <Canonical_Smiles>
FC(F)(Cl)C(F)(F)Cl

> <MMDid>
33212

> <Molecular_Formula>
C2Cl2F4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.93131822

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 15  1  0
  2 15  1  0
 13 16  2  0
 14 16  1  0
  5 17  1  0
 13 17  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
  8 21  1  0
 22 18  1  1
 19 22  1  0
 20 22  1  0
 18 23  1  1
 24  3  1  1
  9 24  1  0
 16 24  1  0
 19 24  1  0
 25  4  1  1
 10 25  1  0
 20 25  1  0
 26 11  1  1
 12 26  1  0
 25 26  1  0
 17 27  2  0
 21 28  2  0
 23 29  2  0
 15 30  1  0
 23 30  1  0
 21 31  1  0
 26 31  1  0
M  END
> <Source_Id>
D03792

> <Synonyms>
Dicirenone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dicirenone (USAN)

> <Canonical_Smiles>
CC(C)OC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]45CCC(=O)O5)[C@@H]13

> <MMDid>
33213

> <Molecular_Formula>
C26H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.256275

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1 12  1  0
  2 12  1  0
  8 12  1  0
 13  8  1  1
 10 13  1  0
  9 14  1  0
 11 14  2  0
  6 15  2  0
 14 15  1  0
  7 16  2  0
 15 16  1  0
 17  9  1  1
 10 18  1  0
 13 19  1  0
 17 20  1  0
  3 21  1  0
 20 21  2  0
 11 22  1  0
 16 22  1  0
 17 23  1  0
 19 23  2  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 24 28  1  0
M  END
> <Source_Id>
D03793

> <Synonyms>
Ilomastat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ilomastat (USAN/INN)

> <Canonical_Smiles>
CN=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](CC(C)C)CC(=NO)O

> <MMDid>
33214

> <Molecular_Formula>
C20H28N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.211056

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  1  0
  5 13  1  0
  6 14  2  0
  8 15  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
  7 21  3  0
  8 22  2  0
 15 23  2  0
 17 23  1  0
 11 24  1  0
 17 24  1  0
 22 24  1  0
 15 25  1  0
 17 26  2  0
M  END
> <Source_Id>
D03794

> <Synonyms>
Diclazuril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diclazuril (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)N(N=C1)c2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)c(Cl)c2

> <MMDid>
33215

> <Molecular_Formula>
C17H9Cl3N4O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.97910913

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  2  8  1  0
  7  8  1  0
  9  7  1  1
  9 10  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  3 15  1  0
  4 15  1  0
  5 15  1  0
 11 15  1  0
  6 16  1  0
 14 16  2  0
 11 17  1  1
 12 17  2  0
 13 18  2  0
 10 19  1  1
 12 20  1  0
 13 21  1  0
 14 22  1  0
 18 23  1  0
M  END
> <Source_Id>
D03795

> <Synonyms>
Marimastat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Marimastat (USAN/INN)

> <Canonical_Smiles>
CN=C(O)[C@H](N=C(O)[C@@H](CC(C)C)[C@@H](O)C(=NO)O)C(C)(C)C

> <MMDid>
33216

> <Molecular_Formula>
C15H29N3O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.210722

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
  1 12  1  0
  3 12  2  0
  2 13  1  0
  3 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
M  END
> <Source_Id>
D03796

> <Synonyms>
Dicloralurea (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dicloralurea (USAN/INN)

> <Canonical_Smiles>
OC(NC(=NC(O)C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl

> <MMDid>
33217

> <Molecular_Formula>
C5H6Cl6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.85095926

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  3 13  2  0
  4 13  1  0
  7 14  2  0
  8 14  1  0
  5 15  2  0
  6 15  1  0
 16 17  1  1
  1 18  1  0
  2 18  1  0
 16 18  1  0
  9 19  2  0
 10 19  1  0
 17 20  2  0
 11 21  1  0
 16 21  1  0
 17 22  1  0
 20 23  1  0
 13 26  1  0
 14 26  1  0
 12 27  1  0
 18 27  1  0
 15 28  1  0
 21 28  1  0
 24 28  2  0
 25 28  2  0
M  END
> <Source_Id>
D03797

> <Synonyms>
Prinomastat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prinomastat (USAN/INN)

> <Canonical_Smiles>
CC1(C)SCCN([C@@H]1C(=NO)O)S(=O)(=O)c2ccc(Oc3ccncc3)cc2

> <MMDid>
33218

> <Molecular_Formula>
C18H21N3O5S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.092264

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  2 13  1  0
 12 13  2  0
  3 14  1  0
 12 14  1  0
  5 15  1  0
 13 15  1  0
  6 16  1  0
 15 16  2  0
 17  4  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19  1  1  1
  8 19  1  0
 18 19  1  0
  9 20  1  0
 10 20  1  0
 19 20  1  0
 11 21  3  0
 14 22  2  0
 20 23  1  1
M  END
> <Source_Id>
D03799

> <Synonyms>
Dienogest (JAN/USAN/INN)
 Endometrion (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dienogest (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)CC#N

> <MMDid>
33219

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
 10 11  1  0
  1 13  1  0
  2 13  1  0
 12 13  1  0
 14 12  1  1
 10 15  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 16 22  1  0
  6 23  1  0
  7 23  1  0
 20 23  1  0
  8 24  1  0
 19 24  2  0
 14 25  1  0
 18 25  2  0
 16 26  1  1
 17 26  2  0
  9 27  1  0
 21 27  1  0
 23 27  1  0
 11 28  1  0
 20 28  1  0
 21 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 21 33  2  0
 15 34  1  1
M  END
> <Source_Id>
D03800

> <Synonyms>
Rebimastat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rebimastat (USAN/INN)

> <Canonical_Smiles>
CN=C(O)[C@H](N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C

> <MMDid>
33220

> <Molecular_Formula>
C23H41N5O5S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.282841

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  9 12  2  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
  4 14  1  0
  5 14  1  0
 11 14  1  0
 13 15  2  0
M  END
> <Source_Id>
D03801

> <Synonyms>
Diethylpropion hydrochloride (USP)
 Tenuate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diethylpropion hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCN(CC)C(C)C(=O)c1ccccc1

> <MMDid>
33221

> <Molecular_Formula>
C13H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.12334171

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  2  0
  6 16  2  0
  7 16  1  0
 10 17  2  0
 11 17  1  0
 16 17  1  0
  8 18  2  0
  9 18  1  0
 19 14  1  1
 15 19  1  0
 12 20  2  0
 13 20  1  0
  4 21  2  0
  5 21  1  0
 14 22  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 15 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D03802

> <Synonyms>
Tanomastat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tanomastat (USAN/INN)

> <Canonical_Smiles>
OC(=O)[C@H](CSc1ccccc1)CC(=O)c2ccc(cc2)c3ccc(Cl)cc3

> <MMDid>
33222

> <Molecular_Formula>
C23H19ClO3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.07434371

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  3 10  2  0
  9 10  1  0
  6 11  2  0
  6 12  1  0
  4 13  2  0
 10 13  1  0
  5 14  1  0
  8 15  1  0
 11 16  1  0
 16 17  2  0
 12 18  2  0
 17 18  1  0
 11 19  1  0
 12 20  1  0
 16 21  1  0
 14 22  2  0
 17 22  1  0
  7 23  1  0
  8 23  1  0
 13 23  1  0
 15 24  2  0
 15 25  1  0
 14 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D03803

> <Synonyms>
Lidorestat (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lidorestat (USAN)

> <Canonical_Smiles>
O.OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c4ccccc14

> <MMDid>
33223

> <Molecular_Formula>
C18H13F3N2O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.0598986

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  9  1  0
  8  9  1  0
  2 10  1  0
  5 10  2  0
  3 11  1  0
  6 11  2  0
  4 12  1  0
  6 13  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  7 15  1  0
 12 16  1  0
  7 19  1  0
 13 19  1  0
 17 19  1  0
 18 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
 15 23  2  0
 17 23  1  0
  8 24  1  0
 16 24  1  0
 18 24  1  0
 15 25  1  0
 16 26  2  0
 17 27  2  0
 18 28  2  0
M  END
> <Source_Id>
D03805

> <Synonyms>
Minalrestat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minalrestat (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)C2(C1)C(=O)N(Cc3ccc(Br)cc3F)C(=O)c4ccc(F)cc24

> <MMDid>
33224

> <Molecular_Formula>
C19H11BrF2N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.987027

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5 10  1  0
  9 10  1  0
  6 11  1  0
  7 11  2  0
  3 12  2  0
  4 13  2  0
 12 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
 12 15  1  0
  8 16  1  0
 13 17  1  0
 11 18  1  0
 14 19  1  0
 15 20  2  0
  9 21  1  0
 17 21  1  0
 20 21  1  0
 16 22  2  0
 16 23  1  0
 17 24  2  0
M  END
> <Source_Id>
D03806

> <Synonyms>
Ponalrestat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ponalrestat (USAN/INN)

> <Canonical_Smiles>
OC(=O)CC1=NN(Cc2ccc(Br)cc2F)C(=O)c3ccccc13

> <MMDid>
33225

> <Molecular_Formula>
C17H12BrFN2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.0015338

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  9  1  0
  7  9  1  0
  2 10  1  0
  5 10  2  0
  3 11  1  0
  6 11  2  0
  4 12  1  0
  5 13  1  0
  9 13  2  0
  6 14  1  0
 12 14  2  0
  8 15  1  0
 12 16  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
  8 21  1  0
 14 21  1  0
 17 21  1  0
  7 22  1  0
 16 22  1  0
 17 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 17 26  2  0
M  END
> <Source_Id>
D03807
DB02132

> <Synonyms>
Zenarestat (USAN/INN)
[3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Zenarestat (USAN/INN)

> <Canonical_Smiles>
OC(=O)CN1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c3ccc(Cl)cc13

> <MMDid>
33226

> <Molecular_Formula>
C17H11BrClFN2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.95747651

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 16 17  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 10 25  2  0
 11 25  1  0
 12 26  2  0
 13 26  1  0
 14 27  2  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 28 30  1  0
 29 30  1  0
 18 32  1  0
 19 32  1  0
 25 32  1  0
 31 32  1  0
 20 33  1  0
 24 33  1  0
 26 33  1  0
 27 33  1  0
 24 34  3  0
 21 35  1  0
 22 35  1  0
 23 35  1  0
 28 36  2  0
 29 37  2  0
 31 38  2  0
 30 39  1  0
 31 39  1  0
M  END
> <Source_Id>
D03808

> <Synonyms>
Difenoximide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difenoximide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C(OC1C(=O)CCC1=O)C2(CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC2)c5ccccc5

> <MMDid>
33227

> <Molecular_Formula>
C33H33ClN2O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.21288571

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  1  0
  2 13  2  0
  3 13  1  0
  4 14  2  0
  5 14  1  0
 10 15  2  0
 12 16  2  0
 10 17  1  0
 11 18  2  0
 15 18  1  0
 11 19  1  0
 17 19  2  0
 15 20  1  0
 16 20  1  0
 16 21  1  0
 13 22  1  0
 17 23  1  0
  1 24  1  0
  6 24  1  0
  7 24  1  0
  8 25  1  0
  9 25  1  0
 19 25  1  0
 12 26  1  0
 14 26  1  0
 18 26  1  0
 20 27  2  0
 21 28  2  0
 21 29  1  0
M  END
> <Source_Id>
D03810

> <Synonyms>
Difloxacin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difloxacin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4

> <MMDid>
33228

> <Molecular_Formula>
C21H20ClF2N3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.11612611

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  4 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
  8 23  2  0
  9 23  1  0
 10 24  2  0
 11 24  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
  5 27  2  0
  6 27  1  0
  7 28  1  0
 23 28  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 16 31  1  0
 27 31  1  0
 17 32  1  0
 19 32  1  0
 20 32  1  0
 18 33  1  0
 21 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D03811

> <Synonyms>
Difluanine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difluanine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cl.Fc1ccc(cc1)C(CCCN2CCN(CCNc3ccccc3)CC2)c4ccc(F)cc4

> <MMDid>
33229

> <Molecular_Formula>
C28H36Cl3F2N3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.19428653

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  4 12  1  0
  7 12  1  0
 13  6  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
  9 18  1  0
 11 19  1  0
 19 17  1  1
 20  2  1  1
  9 20  1  0
 13 20  1  0
 19 20  1  0
 21  3  1  1
  5 21  1  0
 15 21  1  0
 14 22  1  0
 18 22  1  0
 21 22  1  0
 16 23  1  1
 22 24  1  1
 10 25  1  0
 12 26  2  0
 17 27  2  0
 18 28  1  1
M  END
> <Source_Id>
D03812

> <Synonyms>
Diflucortolone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflucortolone (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@H]1C(=O)CO

> <MMDid>
33230

> <Molecular_Formula>
C22H28F2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1955664

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
 14  1  1  1
  9 14  1  0
  7 15  1  0
 10 15  1  0
 16  9  1  1
 17 11  1  1
 16 17  1  0
 10 18  2  0
 11 19  1  0
 18 19  1  0
 13 20  1  0
 12 21  1  0
 14 22  1  0
 22 20  1  1
  2 24  1  0
  3 24  1  0
  4 24  1  0
 23 24  1  0
 25  5  1  1
 12 25  1  0
 16 25  1  0
 22 25  1  0
 26  6  1  1
  8 26  1  0
 18 26  1  0
 17 27  1  0
 21 27  1  0
 26 27  1  0
 19 28  1  1
 27 29  1  1
 15 30  2  0
 20 31  2  0
 21 32  1  1
 23 33  2  0
 13 34  1  0
 23 34  1  0
M  END
> <Source_Id>
D03813

> <Synonyms>
Diflucortolone pivalate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflucortolone pivalate (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C

> <MMDid>
33231

> <Molecular_Formula>
C27H36F2O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.2530814

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  CHG  2  19   1  23  -1
M  END
> <Source_Id>
D03814

> <Synonyms>
Atropine methylbromide (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atropine methylbromide (JAN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
33232

> <Molecular_Formula>
C18H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.1096066

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 13 18  2  0
 14 21  1  0
 17 21  1  0
 19 21  2  0
 20 21  2  0
M  CHG  2  17  -1  22   1
M  END
> <Source_Id>
D03815

> <Synonyms>
Diflumidone sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflumidone sodium (USAN)

> <Canonical_Smiles>
[Na+].FC(F)S(=O)(=O)[N-]c1cccc(c1)C(=O)c2ccccc2

> <MMDid>
33233

> <Molecular_Formula>
C14H10F2NNaO3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.0247164

$$$$

  SciTegic01210910592D

 63 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  6  1  0
  7  8  2  0
  9 10  1  0
 15  2  1  1
 11 15  1  0
 12 15  1  0
 16  3  1  1
  7 16  1  0
  8 17  1  0
 11 17  2  0
  9 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
 20 10  1  1
 16 20  1  0
 12 21  1  0
 14 22  1  0
 23 17  1  1
 20 23  1  0
 21 23  1  0
  4 25  1  0
  5 25  1  0
  6 25  1  0
 24 25  1  0
 18 26  1  1
 19 27  1  1
 22 28  2  0
 22 29  1  0
 24 30  2  0
 21 31  1  1
 24 31  1  0
 32 37  1  0
 38 39  2  0
 40 41  1  0
 46 33  1  1
 42 46  1  0
 43 46  1  0
 47 34  1  1
 38 47  1  0
 39 48  1  0
 42 48  2  0
 40 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 51 41  1  1
 47 51  1  0
 43 52  1  0
 45 53  1  0
 54 48  1  1
 51 54  1  0
 52 54  1  0
 35 56  1  0
 36 56  1  0
 37 56  1  0
 55 56  1  0
 49 57  1  1
 50 58  1  1
 53 59  2  0
 53 60  1  0
 55 61  2  0
 52 62  1  1
 55 62  1  0
M  CHG  3  29  -1  60  -1  63   2
M  END
> <Source_Id>
D03816

> <Synonyms>
Tenivastatin calcium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenivastatin calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]12.CCC(C)(C)C(=O)O[C@@H]3C[C@H](C)C=C4C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]34

> <MMDid>
33234

> <Molecular_Formula>
C50H78CaO12

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.5119212

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  9 17  1  0
 16 17  1  0
 10 18  1  0
 15 18  1  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
M  END
> <Source_Id>
D03817

> <Synonyms>
Diftalone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diftalone (USAN/INN)

> <Canonical_Smiles>
O=C1N2Cc3ccccc3C(=O)N2Cc4ccccc14

> <MMDid>
33235

> <Molecular_Formula>
C16H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.089878

$$$$

  SciTegic01210910592D

 48 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
  3 18  1  0
  4 18  1  0
 13 18  1  0
  5 19  1  0
  6 19  1  0
 14 19  1  0
  7 20  1  0
  8 20  1  0
  9 21  1  0
 10 21  1  0
 22 11  1  1
 23 12  1  1
 24 13  1  1
 15 25  1  0
 23 25  1  0
 16 26  1  0
 24 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 31 33  1  0
 30 34  1  0
 22 35  1  0
 28 35  2  0
 24 36  1  0
 32 36  2  0
 23 37  1  0
 33 37  2  0
 27 38  2  0
 30 38  1  1
 31 39  1  1
 34 39  2  0
 25 40  1  1
 26 41  1  1
 27 42  1  0
 28 43  1  0
 29 44  2  0
 29 45  1  0
 32 46  1  0
 33 47  1  0
 34 48  1  0
M  END
> <Source_Id>
D03818

> <Synonyms>
Pepstatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pepstatin (USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@@H](C)N=C(O)C[C@@H](O)[C@@H](CC(C)C)N=C(O)[C@H](N=C(O)[C@H](N=C(O)CC(C)C)C(C)C)C(C)C)[C@H](O)CC(=O)O

> <MMDid>
33236

> <Molecular_Formula>
C34H63N5O9

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.46258

$$$$

  SciTegic01210910592D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  6  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  3 14  1  0
 13 14  2  0
 15  4  1  1
 16  6  1  1
 15 16  1  0
 17  9  1  1
 15 17  1  0
  5 18  1  0
  7 19  1  0
 13 20  1  0
 18 20  2  0
 21  8  1  1
 10 22  1  0
 19 23  1  1
 24  1  1  1
 11 24  1  0
 16 24  1  0
 19 24  1  0
 25  2  1  1
 12 25  1  0
 17 25  1  0
 21 25  1  0
 14 26  1  0
 18 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 27 32  1  0
 27 33  1  0
 20 34  1  0
 23 34  2  0
 21 35  1  0
 22 35  2  0
 22 36  1  0
 23 37  1  0
M  END
> <Source_Id>
D03820

> <Synonyms>
Dutasteride (JAN/USAN/INN)
 Avodart (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dutasteride (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4N=C(O)C=C[C@]34C)[C@H]1CC[C@H]2C(=Nc5cc(ccc5C(F)(F)F)C(F)(F)F)O

> <MMDid>
33237

> <Molecular_Formula>
C27H30F6N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.2211472

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  5 13  1  0
  6 14  1  0
  7 20  1  0
  8 20  1  0
 15 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  1  0
 16 22  2  0
 17 23  2  0
 18 23  1  0
 12 24  1  0
 15 25  2  0
 16 26  1  0
 24 26  2  0
 25 26  1  0
 17 27  1  0
 25 27  1  0
 18 28  2  0
 19 29  1  0
 28 29  1  0
 24 30  1  0
 27 30  2  0
 28 30  1  0
 21 31  1  0
 22 32  1  0
 23 33  1  0
 29 34  1  0
 13 35  1  0
 14 35  1  0
 19 35  1  0
M  CHG  2   7  -1  35   1
M  END
> <Source_Id>
D03821

> <Synonyms>
Lumefantrine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lumefantrine (INN)

> <Canonical_Smiles>
CCCC[O+](CCCC)CC(O)c1cc(Cl)cc2\C(=C/C3[CH-]C=C(Cl)C=C3)\c4cc(Cl)ccc4c12

> <MMDid>
33238

> <Molecular_Formula>
C30H33Cl3O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.15461313

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 11  2  1  1
  8 12  1  0
 10 12  2  0
 11 12  1  0
  9 13  2  0
 10 13  1  0
  3 15  1  0
  4 15  1  0
 11 15  1  0
  5 16  1  0
  6 16  1  0
 14 16  1  0
 14 17  2  0
 13 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D03822

> <Synonyms>
Rivastigmine (USAN/INN)
 Exelon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rivastigmine (USAN/INN)

> <Canonical_Smiles>
CCN(C)C(=O)Oc1cccc(c1)[C@@H](C)N(C)C

> <MMDid>
33239

> <Molecular_Formula>
C14H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.168128

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  2  0
 10 12  1  0
 11 13  1  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
 15 17  1  0
 16 17  1  0
  8 18  1  0
 14 18  2  0
 14 19  1  0
  9 20  1  0
 19 20  2  0
 23  1  1  1
 11 23  1  0
 19 23  1  0
 21 23  1  0
  2 24  1  0
 13 24  1  0
 21 24  1  1
  3 25  1  0
 20 25  1  0
 21 25  1  0
 12 26  1  0
 15 26  1  0
 22 26  1  0
 22 27  2  0
 18 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D03823

> <Synonyms>
Quilostigmine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quilostigmine (USAN/INN)

> <Canonical_Smiles>
CN1CC[C@]2(C)[C@@H]1N(C)c3ccc(OC(=O)N4CCc5ccccc5C4)cc23

> <MMDid>
33240

> <Molecular_Formula>
C23H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.210327

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 18  1  0
 11 18  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
 14 21  1  0
 15 21  1  0
 16 21  1  0
 19 22  2  0
 17 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D03824

> <Synonyms>
Dihexyverine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihexyverine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C(OCCN1CCCCC1)C2(CCCCC2)C3CCCCC3

> <MMDid>
33241

> <Molecular_Formula>
C20H36ClNO2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.24345671

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 23 24  1  0
 23 25  1  0
 24 26  1  0
 23 27  1  1
 24 28  1  1
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
M  END
> <Source_Id>
D03825

> <Synonyms>
Dihydrocodeine bitartrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrocodeine bitartrate (USP)

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CC[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
33242

> <Molecular_Formula>
C22H29NO9

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.184234

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
 15  1  1  1
  7 15  1  0
 11 15  1  0
 13 15  1  0
  2 16  1  0
 14 16  2  0
  3 17  1  0
  8 17  1  0
 13 17  1  1
  4 18  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 10 20  1  0
 14 20  1  0
 25 26  2  0
 27 28  1  0
 25 30  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 31 32  2  0
 35 21  1  1
 27 35  1  0
 31 35  1  0
 33 35  1  0
 22 36  1  0
 34 36  2  0
 23 37  1  0
 28 37  1  0
 33 37  1  1
 24 38  1  0
 32 38  1  0
 33 38  1  0
 34 39  1  0
 30 40  1  0
 34 40  1  0
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
M  END
> <Source_Id>
D03826

> <Synonyms>
Physostigmine sulfate (USP)
 Eserine sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Physostigmine sulfate (USP)

> <Canonical_Smiles>
CN=C(O)Oc1ccc2N(C)[C@@H]3N(C)CC[C@@]3(C)c2c1.CN=C(O)Oc4ccc5N(C)[C@@H]6N(C)CC[C@@]6(C)c5c4.OS(=O)(=O)O

> <MMDid>
33243

> <Molecular_Formula>
C30H44N6O8S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.294135

$$$$

  SciTegic01210910592D

  8  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  6   3  -1   4  -1   5   3   6   1   7  -1   8  -1
M  END
> <Source_Id>
D03827

> <Synonyms>
Dihydroxyaluminum sodium carbonate (USP)
 Rolaids (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroxyaluminum sodium carbonate (USP)

> <Canonical_Smiles>
[OH-].[OH-].[Na+].[Al+3].[O-]C(=O)[O-]

> <MMDid>
33244

> <Molecular_Formula>
CH2AlNaO5

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.96153344

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  2  5  2  0
  3  6  1  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  9 12  2  0
 13  7  1  1
  8 14  1  0
 12 15  1  0
 15 16  2  0
 11 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  9 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
 14 26  2  0
 14 27  1  0
 17 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
M  CHG  4  27  -1  29  -1  32   1  33   1
M  END
> <Source_Id>
D03828

> <Synonyms>
Pemetrexed disodium (USAN)
 Alimta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pemetrexed disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(CCc2c[nH]c3NC(=N)N=C([O-])c23)cc1

> <MMDid>
33245

> <Molecular_Formula>
C20H19N5Na2O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.113075

$$$$

  SciTegic01210910592D

 26 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 10 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 11 13  1  0
  9 14  1  1
 15 16  2  0
 15 17  1  0
  7 18  2  0
 12 18  1  1
 10 19  1  1
 15 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
M  END
> <Source_Id>
D03829

> <Synonyms>
Peramivir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Peramivir (USAN/INN)

> <Canonical_Smiles>
O.O.O.CCC(CC)[C@@H](N=C(C)O)C1C(O)[C@@H](C[C@@H]1NC(=N)N)C(=O)O

> <MMDid>
33246

> <Molecular_Formula>
C15H34N4O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.242751

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  1 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
 21 16  1  1
 20 21  1  0
 20 22  1  0
  2 23  1  0
  3 23  1  0
 13 23  1  0
 14 24  1  0
 18 24  1  0
 22 24  1  0
 15 25  2  0
 22 26  2  0
  4 27  1  0
 17 27  1  0
 15 28  1  0
 20 28  1  1
 19 29  1  0
 21 29  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  2  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
M  END
> <Source_Id>
D03830

> <Synonyms>
Diltiazem malate (USAN)
 Tiamate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diltiazem malate (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C.O[C@H](CC(=O)O)C(=O)O

> <MMDid>
33247

> <Molecular_Formula>
C26H32N2O9S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.182854

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 14 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 12 17  1  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
 17 18  1  0
M  END
> <Source_Id>
D03831

> <Synonyms>
Dimefadane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimefadane (USAN/INN)

> <Canonical_Smiles>
CN(C)C1CC(c2ccccc2)c3ccccc13

> <MMDid>
33248

> <Molecular_Formula>
C17H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.151749

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 25  2  0
 11 25  1  0
 18 25  1  0
 12 26  1  0
 21 26  2  0
 22 26  1  0
 13 27  2  0
 20 27  1  0
 28 18  1  1
 19 28  1  0
 19 29  1  0
 23 29  1  0
 14 30  2  0
 27 30  1  0
 24 31  1  0
 20 32  1  0
 30 33  1  0
 32 33  1  0
 28 34  1  0
 31 35  1  1
  1 36  1  0
  2 36  1  0
  3 36  1  0
 15 37  2  0
 21 37  1  0
 33 38  1  1
 34 38  2  0
 35 39  2  0
 36 39  1  0
 16 40  1  0
 22 40  1  0
 24 40  1  0
 17 41  1  0
 23 41  1  0
 31 41  1  0
 29 42  1  1
 32 43  1  1
 34 44  1  0
 35 45  1  0
M  END
> <Source_Id>
D03833

> <Synonyms>
Indinavir (USAN)
 Indinavir hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indinavir (USAN)

> <Canonical_Smiles>
O.CC(C)(C)N=C(O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc3ccccc3)C(=N[C@H]4[C@@H](O)Cc5ccccc45)O

> <MMDid>
33249

> <Molecular_Formula>
C36H49N5O5

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.37337

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 12 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 24 16  1  1
 23 24  1  0
 20 26  1  0
 23 27  1  0
 25 27  2  0
 15 28  1  0
 16 28  1  0
 25 29  1  0
 13 35  1  0
 17 35  1  0
 21 36  1  1
 25 36  1  0
 24 37  1  0
 30 38  1  0
 31 38  1  0
 32 38  2  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 33 39  2  0
 34 39  2  0
M  CHG  3  29  -1  30  -1  40   2
M  END
> <Source_Id>
D03835

> <Synonyms>
Fosamprenavir calcium (USAN)
 Lexiva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosamprenavir calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CC(C)CN(C[C@H](OP(=O)(O)[O-])[C@@H](Cc1ccccc1)N=C([O-])O[C@@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
33250

> <Molecular_Formula>
C25H34CaN3O9PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.1379312

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
  6 11  1  0
  9 12  1  0
  9 13  2  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source_Id>
D03836

> <Synonyms>
Dimepranol acedoben (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimepranol acedoben (USAN)

> <Canonical_Smiles>
CC(O)CN(C)C.CC(=Nc1ccc(cc1)C(=O)O)O

> <MMDid>
33251

> <Molecular_Formula>
C14H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.157958

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 12 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 24 16  1  1
 23 24  1  0
 20 26  1  0
 23 27  1  0
 25 27  2  0
 15 28  1  0
 16 28  1  0
 25 29  1  0
 13 35  1  0
 17 35  1  0
 21 36  1  1
 25 36  1  0
 24 37  1  0
 30 38  1  0
 31 38  1  0
 32 38  2  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 33 39  2  0
 34 39  2  0
M  CHG  4  29  -1  30  -1  40   1  41   1
M  END
> <Source_Id>
D03837

> <Synonyms>
Fosamprenavir sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosamprenavir sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CC(C)CN(C[C@H](OP(=O)(O)[O-])[C@@H](Cc1ccccc1)N=C([O-])O[C@@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
33252

> <Molecular_Formula>
C25H34N3Na2O9PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.15488

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5  9  1  0
M  END
> <Source_Id>
D03838

> <Synonyms>
Dimethadione (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethadione (USAN/INN)

> <Canonical_Smiles>
CC1(C)OC(=O)N=C1O

> <MMDid>
33253

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  1 20  1  0
  2 20  1  0
 15 20  1  0
 13 21  2  0
 14 21  1  0
 17 21  1  0
 22 17  1  1
 19 23  1  0
 22 23  1  0
 18 24  1  0
 25 26  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 25 28  1  0
  6 29  1  0
  7 29  1  0
  8 29  1  0
  9 30  1  0
 18 30  1  0
 22 31  1  0
 26 31  2  0
 24 32  2  0
 25 32  1  1
 27 33  2  0
 29 33  1  0
 16 34  1  0
 19 34  1  0
 27 34  1  0
 23 35  1  1
 24 36  1  0
 26 37  1  0
 27 38  1  0
M  END
> <Source_Id>
D03839

> <Synonyms>
Droxinavir hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droxinavir hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCC(=N[C@@H](C(=N[C@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)C(=NC(C)(C)C)O)O)C(C)(C)C)O

> <MMDid>
33254

> <Molecular_Formula>
C29H52ClN5O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.37078271

$$$$

  SciTegic01210910592D

 52 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 16  2  0
 17 20  1  0
 18 21  2  0
 19 22  1  0
  1 27  1  0
  2 27  1  0
 11 28  2  0
 12 28  1  0
 23 28  1  0
 17 29  2  0
 18 29  1  0
 26 29  1  0
 13 30  2  0
 15 30  1  0
 19 31  1  0
 24 31  1  0
 14 32  2  0
 30 32  1  0
 16 33  1  0
 34 23  1  1
 24 35  1  0
 25 36  1  0
 34 36  1  0
 27 37  1  0
 33 38  1  0
 35 39  1  1
 37 40  1  0
  3 41  1  0
  4 41  1  0
  5 41  1  0
 20 42  2  0
 21 42  1  0
 32 43  1  0
 33 43  2  0
 34 44  1  0
 40 44  2  0
 37 45  1  1
 38 45  1  0
 39 46  2  0
 41 46  1  0
 22 47  1  0
 25 47  1  0
 35 47  1  0
 36 48  1  1
 38 49  2  0
 39 50  1  0
 40 51  1  0
 26 52  1  0
 31 52  1  1
M  END
> <Source_Id>
D03840

> <Synonyms>
Palinavir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Palinavir (USAN/INN)

> <Canonical_Smiles>
CC(C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=N[C@H](Cc3ccccc3)[C@@H](O)CN4CC[C@@H](C[C@@H]4C(=NC(C)(C)C)O)OCc5ccncc5)O

> <MMDid>
33255

> <Molecular_Formula>
C41H52N6O5

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
708.399919

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 16  2  0
  1 21  1  0
  2 21  1  0
 19 21  1  0
 11 22  2  0
 12 22  1  0
 17 22  1  0
 13 23  2  0
 15 23  1  0
 14 24  2  0
 23 24  1  0
 16 25  1  0
 26 17  1  1
 27 18  1  1
 20 28  1  0
 26 28  1  0
 18 29  1  0
 25 30  1  0
 27 31  1  0
  3 33  1  0
  4 33  1  0
  5 33  1  0
 29 34  2  0
 24 35  1  0
 25 35  2  0
 26 36  1  0
 31 36  2  0
 27 37  1  0
 30 37  1  0
 32 38  2  0
 33 38  1  0
 19 39  1  0
 20 39  1  0
 32 39  1  0
 28 40  1  1
 29 41  1  0
 30 42  2  0
 31 43  1  0
 32 44  1  0
M  END
> <Source_Id>
D03842

> <Synonyms>
Telinavir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Telinavir (USAN/INN)

> <Canonical_Smiles>
CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)N=C(O)[C@@H](CC(=N)O)NC(=O)c2ccc3ccccc3n2)C(=NC(C)(C)C)O

> <MMDid>
33256

> <Molecular_Formula>
C33H44N6O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.337319

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  2  0
  3 16  1  0
 15 17  1  0
  9 21  2  0
 10 21  1  0
 15 21  1  0
 11 22  1  0
 18 22  2  0
 13 23  1  0
 20 23  2  0
 12 24  2  0
 18 24  1  0
 25  4  1  1
 22 25  1  0
 19 26  1  0
 14 27  1  0
 25 28  1  0
 26 28  2  0
 28 29  1  0
 30 16  1  1
 17 30  1  0
 19 30  1  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 20 35  1  0
 27 35  2  0
 24 36  1  0
 26 37  1  0
 29 38  2  0
 29 41  1  0
 30 41  1  0
 27 42  1  0
 36 42  1  0
 39 42  2  0
 40 42  2  0
M  CHG  4  36  -1  37  -1  43   1  44   1
M  END
> <Source_Id>
D03843

> <Synonyms>
Tipranavir disodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipranavir disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CCC[C@@]1(CCc2ccccc2)CC(=C([C@@H](CC)c3cccc([N-]S(=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)[O-]

> <MMDid>
33257

> <Molecular_Formula>
C31H31F3N2Na2O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.1701186

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
  8  9  1  0
  5 10  2  0
  8 11  2  0
  6 13  1  0
  9 13  1  1
 10 18  1  0
 11 18  1  0
  4 19  1  0
 11 19  1  0
 14 19  2  0
 15 19  2  0
 10 20  1  0
 12 20  1  0
 16 20  2  0
 17 20  2  0
M  END
> <Source_Id>
D03845

> <Synonyms>
Sezolamide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sezolamide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
33258

> <Molecular_Formula>
C11H19ClN2O4S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.01954871

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  6 10  1  0
M  END
> <Source_Id>
D03846

> <Synonyms>
Dimethyl fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethyl fumarate (USAN)

> <Canonical_Smiles>
COC(=O)\C=C\C(=O)OC

> <MMDid>
33259

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  9  1  0
  6  9  2  0
  7 10  1  0
  8 10  1  0
  5 11  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
  6 13  1  0
 10 13  2  0
 11 14  1  1
  3 15  1  0
 12 15  1  0
  4 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D03847

> <Synonyms>
Dimoxamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimoxamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC[C@H](N)Cc1cc(OC)c(C)cc1OC

> <MMDid>
33260

> <Molecular_Formula>
C13H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.13390671

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
 10 12  2  0
  5 13  2  0
  9 13  1  0
  6 14  2  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 17 19  2  0
 17 20  2  0
 18 21  2  0
 18 22  2  0
 13 27  1  0
 15 27  1  0
 23 27  2  0
 24 27  2  0
 14 28  1  0
 16 28  1  0
 25 28  2  0
 26 28  2  0
M  END
> <Source_Id>
D03848

> <Synonyms>
Dinsed (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dinsed (USAN/INN)

> <Canonical_Smiles>
O=N(=O)c1cccc(c1)S(=O)(=O)NCCNS(=O)(=O)c2cccc(c2)N(=O)=O

> <MMDid>
33261

> <Molecular_Formula>
C14H14N4O8S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.025308

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D03851

> <Synonyms>
Dioxadrol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dioxadrol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1CCC(NC1)C2COC(O2)(c3ccccc3)c4ccccc4

> <MMDid>
33262

> <Molecular_Formula>
C20H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.14955671

$$$$

  SciTegic01210910592D

 66 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
  4 19  2  0
  5 20  2  0
 19 20  1  0
  6 21  1  0
 16 21  1  0
 17 23  1  0
 19 24  1  0
 22 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 18 26  1  0
 20 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  1  0
 29 30  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  2  0
 41 44  1  0
 42 45  1  0
 43 46  1  0
 37 47  2  0
 38 47  1  0
 41 47  1  0
 39 48  2  0
 40 48  1  0
 42 49  1  0
 43 49  1  0
 30 50  1  0
 44 51  1  0
 45 51  1  0
 46 51  1  0
 48 52  1  0
 49 52  1  0
 50 52  1  0
 50 53  2  0
 54 56  1  0
 55 57  1  0
 54 59  1  0
 55 59  1  0
 58 59  1  0
 56 60  2  0
 56 61  1  0
 57 62  2  0
 57 63  1  0
 58 64  2  0
 58 65  1  0
 59 66  1  0
M  END
> <Source_Id>
D03852

> <Synonyms>
Droperidol - fentanyl citrate mixt
 Innovar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droperidol - fentanyl citrate mixt

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O.Oc4nc5ccccc5n4C6=CCN(CCCC(=O)c7ccc(F)cc7)CC6

> <MMDid>
33263

> <Molecular_Formula>
C50H58FN5O10

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
5

> <O_Count>
10

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.4167732

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 19  1  0
 17 19  1  0
 20 22  1  0
 21 23  1  0
 20 25  1  0
 21 25  1  0
 24 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
 24 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D03854

> <Synonyms>
Diphenhydramine citrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenhydramine citrate (USP)

> <Canonical_Smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
33264

> <Molecular_Formula>
C23H29NO8

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.189319

$$$$

  SciTegic01210910592D

 75 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 30 33  2  0
 30 34  1  0
 31 35  2  0
 31 36  1  0
 32 37  1  0
 32 38  1  0
 33 40  1  0
 34 41  2  0
 35 42  1  0
 36 43  2  0
 39 44  1  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  2  0
 43 49  1  0
 44 50  1  0
 48 50  1  0
 49 50  1  0
 45 51  1  0
 46 51  1  0
 47 51  1  0
 50 52  1  0
 53 56  2  0
 53 57  1  0
 54 58  2  0
 54 59  1  0
 55 60  1  0
 55 61  1  0
 56 63  1  0
 57 64  2  0
 58 65  1  0
 59 66  2  0
 62 67  1  0
 60 68  1  0
 61 69  1  0
 62 70  1  0
 63 71  2  0
 64 71  1  0
 65 72  2  0
 66 72  1  0
 67 73  1  0
 71 73  1  0
 72 73  1  0
 68 74  1  0
 69 74  1  0
 70 74  1  0
 73 75  1  0
M  END
> <Source_Id>
D03859

> <Synonyms>
Diphenidol pamoate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenidol pamoate (USAN)

> <Canonical_Smiles>
OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O.OC(CCCN5CCCCC5)(c6ccccc6)c7ccccc7.OC(CCCN8CCCCC8)(c9ccccc9)c%10ccccc%10

> <MMDid>
33265

> <Molecular_Formula>
C65H70N2O8

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1006.513218

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 29  1  0
 19 29  1  0
 25 29  1  0
 28 29  1  0
 20 30  1  0
 24 30  1  0
 26 30  1  0
 27 30  1  0
 24 31  3  0
 21 32  1  0
 22 32  1  0
 23 32  1  0
 28 33  2  0
  2 34  1  0
 28 34  1  0
M  END
> <Source_Id>
D03860

> <Synonyms>
Diphenoxylate hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenoxylate hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4

> <MMDid>
33266

> <Molecular_Formula>
C30H33ClN2O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.22305571

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 15  1  0
 10 16  1  0
 15 16  1  0
M  END
> <Source_Id>
D03862

> <Synonyms>
Dipyrithione (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dipyrithione (USAN/INN)

> <Canonical_Smiles>
O=n1ccccc1SSc2ccccn2=O

> <MMDid>
33267

> <Molecular_Formula>
C10H8N2O2S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.00272

$$$$

  SciTegic01210910592D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  7  5  1  1
  8  6  1  1
  1  9  1  0
  2 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  3 21  1  0
 15 21  1  1
 17 21  1  0
  4 22  1  0
 16 22  1  1
 18 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
 17 29  2  0
 18 30  2  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 15 41  1  0
  8 42  1  0
 16 42  1  0
 31 46  1  0
 32 46  2  0
 39 46  1  0
 43 46  1  0
 33 47  1  0
 34 47  2  0
 40 47  1  0
 44 47  1  0
 35 48  1  0
 36 48  2  0
 43 48  1  0
 45 48  1  0
 37 49  1  0
 38 49  2  0
 44 49  1  0
 45 49  1  0
M  CHG  8  23  -1  24  -1  31  -1  33  -1  50   1  51   1  52   1  53   1
M  END
> <Source_Id>
D03864

> <Synonyms>
Diquafosol sodium (JAN)
 Diquafosol tetrasodium (USAN)
 Ins 365

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diquafosol sodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)[O-])N4C=CC(=NC4=O)[O-]

> <MMDid>
33268

> <Molecular_Formula>
C18H22N4Na4O23P4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.921619

$$$$

  SciTegic01210910592D

 58 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 16 17  1  0
 22  2  1  1
 19 22  1  0
 23  3  1  1
 18 23  1  0
 24  4  1  1
 25  5  1  1
 26  6  1  1
 27  7  1  1
 18 28  1  0
 29 15  1  1
 30 21  1  1
 20 31  1  0
 22 32  1  0
 24 32  1  0
 28 33  1  0
 25 34  1  0
 26 34  1  0
 27 35  1  0
 25 36  1  0
 24 37  1  0
 26 38  1  0
 33 39  1  0
 40  8  1  1
 19 40  1  0
 36 40  1  0
 41  9  1  1
 20 41  1  0
 35 41  1  0
 42 10  1  1
 29 42  1  0
 37 42  1  0
 30 43  1  0
 32 43  1  1
 11 44  1  0
 12 44  1  0
 28 44  1  1
 33 45  1  1
 35 46  1  1
 38 47  2  0
 40 48  1  0
 42 49  1  0
 13 50  1  0
 16 50  1  0
 14 51  1  0
 41 51  1  0
 17 52  1  0
 21 52  1  0
 23 53  1  0
 39 53  1  0
 27 54  1  0
 31 54  1  0
 29 55  1  0
 38 55  1  0
 30 56  1  0
 37 56  1  1
 31 57  1  1
 34 57  1  1
 36 58  1  1
 39 58  1  1
M  END
> <Source_Id>
D03865

> <Synonyms>
Dirithromycin (USP/INN)
 Dynabac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dirithromycin (USP/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)[C@H]4N[C@H](COCCOC)O[C@@H]([C@@H]4C)[C@]1(C)O

> <MMDid>
33269

> <Molecular_Formula>
C42H78N2O14

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.545308

$$$$

  SciTegic01210910592D

 50 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 17 19  1  0
 18 20  2  0
 21 22  1  0
 11 26  2  0
 12 26  1  0
 25 26  1  0
 17 27  2  0
 18 27  1  0
 13 28  2  0
 14 28  1  0
 23 29  2  0
 24 29  1  0
 19 30  2  0
 20 30  1  0
 21 31  2  0
 23 31  1  0
 15 32  2  0
 27 32  1  0
 16 33  2  0
 32 33  1  0
 22 34  2  0
 29 34  1  0
 24 35  2  0
 28 36  1  0
 33 37  1  0
 35 38  1  0
 36 39  1  0
 30 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 31 44  1  0
 37 44  1  0
 36 45  1  1
 38 45  2  0
  1 46  1  0
 25 46  1  0
 39 46  1  0
  2 47  1  0
 34 47  1  0
 35 47  1  0
 37 48  2  0
 38 49  1  0
 39 50  2  0
M  END
> <Source_Id>
D03867

> <Synonyms>
Dirlotapide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dirlotapide (USAN/INN)

> <Canonical_Smiles>
CN(Cc1ccccc1)C(=O)[C@H](N=C(O)c2cc3cc(NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F)ccc3n2C)c6ccccc6

> <MMDid>
33270

> <Molecular_Formula>
C40H33F3N4O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.2504756

$$$$

  SciTegic01210910592D

 33 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  7  1  0
  2  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
  3 28  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 27 32  1  0
 29 32  1  0
 30 32  1  0
 31 32  1  0
M  CHG  2  28   1  33  -1
M  END
> <Source_Id>
D03870

> <Synonyms>
Disiquonium chloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disiquonium chloride (USAN)

> <Canonical_Smiles>
[Cl-].CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC

> <MMDid>
33271

> <Molecular_Formula>
C27H60ClNO3Si

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.40309871

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 14  1  0
  9 15  1  0
 12 16  1  0
 13 17  1  0
  1 18  1  0
  2 18  1  0
  3 19  1  0
  4 19  1  0
 10 20  2  0
 11 21  2  0
 20 21  1  0
 12 23  1  0
 13 23  1  0
 20 23  1  0
 22 23  1  0
 21 24  1  0
 22 25  2  0
 14 26  1  0
 15 26  1  0
 16 26  1  0
 17 27  1  0
 18 27  1  0
 19 27  1  0
 22 28  1  0
M  END
> <Source_Id>
D03871

> <Synonyms>
Disobutamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disobutamide (USAN/INN)

> <Canonical_Smiles>
CC(C)N(CCC(CCN1CCCCC1)(C(=N)O)c2ccccc2Cl)C(C)C

> <MMDid>
33272

> <Molecular_Formula>
C23H38ClN3O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.27033971

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
  6 13  1  0
 11 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  2  0
 18 19  1  0
  8 20  1  0
  9 20  1  0
 10 20  1  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 17 24  2  0
 17 25  1  0
M  END
> <Source_Id>
D03873

> <Synonyms>
Disofenin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disofenin (USAN/INN)

> <Canonical_Smiles>
CC(C)c1cccc(C(C)C)c1N=C(O)CN(CC(=O)O)CC(=O)O

> <MMDid>
33273

> <Molecular_Formula>
C18H26N2O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.184173

$$$$

  SciTegic01210910592D

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  2  0
  1 11  1  0
  2 11  1  0
  3 11  1  0
  7 12  2  0
 11 12  1  0
 12 13  2  0
  9 20  1  0
 14 20  1  0
 15 20  2  0
 16 20  2  0
 10 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  2  0
M  CHG  4  14  -1  17  -1  22   1  23   1
M  END
> <Source_Id>
D03875

> <Synonyms>
Disufenton sodium (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disufenton sodium (USAN/INN)

> <Canonical_Smiles>
[Na+].[Na+].CC(C)(C)\N(\=O)=C\c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
33274

> <Molecular_Formula>
C11H13NNa2O7S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.992886

$$$$

  SciTegic01210910592D

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  6  1  0
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  2   9  -1  10   1
M  END
> <Source_Id>
D03877

> <Synonyms>
Ditiocade sodium (USAN)
 Cisnoet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ditiocade sodium (USAN)

> <Canonical_Smiles>
O.[Na+].CCON(CC)C(=S)[S-]

> <MMDid>
33275

> <Molecular_Formula>
C5H12NNaO2S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.020716

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
 10 11  1  0
  7 12  2  0
  8 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
 15 10  1  1
 12 15  1  0
 16  1  1  1
 13 16  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
D03878

> <Synonyms>
Dizocilpine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dizocilpine maleate (USAN)

> <Canonical_Smiles>
C[C@]12N[C@@H](Cc3ccccc13)c4ccccc24.OC(=O)\C=C/C(=O)O

> <MMDid>
33276

> <Molecular_Formula>
C20H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.131409

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  1  0
 10 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 17 18  2  0
 11 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 23 25  1  0
 26 24  1  1
 26 27  1  0
 27 28  1  0
 29 30  1  0
 28 31  1  0
 25 32  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  1
 27 38  1  1
 28 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 33 44  1  0
 26 45  1  0
 34 45  1  0
 32 46  1  1
 34 46  1  1
M  END
> <Source_Id>
D03880

> <Synonyms>
Dobutamine lactobionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dobutamine lactobionate (USAN)

> <Canonical_Smiles>
CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2.OC[C@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
33277

> <Molecular_Formula>
C30H45NO15

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.278924

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  1  0
 10 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 17 18  2  0
 11 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 23 27  1  1
 24 28  1  1
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
M  END
> <Source_Id>
D03881

> <Synonyms>
Dobutamine tartrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dobutamine tartrate (USP)

> <Canonical_Smiles>
CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2.O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
33278

> <Molecular_Formula>
C22H29NO9

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.184234

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 12 13  2  0
  4 19  2  0
  5 19  1  0
  6 20  2  0
  7 20  1  0
 19 20  1  0
  8 21  1  0
 14 21  2  0
  9 22  2  0
 10 22  1  0
 15 23  1  0
 16 23  1  0
 11 24  1  0
 14 25  1  0
 24 25  2  0
 17 26  1  0
 24 26  1  0
 21 27  1  0
 25 28  1  0
 12 29  1  0
 18 29  2  0
 13 30  1  0
 17 30  1  0
 18 30  1  0
 15 31  1  0
 22 31  1  0
 16 32  1  0
 26 32  1  0
 23 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D03883

> <Synonyms>
Doconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doconazole (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(c(Cl)c1)C2(Cn3ccnc3)OCC(COc4ccc(cc4)c5ccccc5)O2

> <MMDid>
33279

> <Molecular_Formula>
C26H22Cl2N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.10074842

$$$$

  SciTegic01210910592D

 57 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 14 26  1  0
 19 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 37 39  1  0
 38 40  1  0
 35 44  1  0
 39 44  1  0
 42 44  1  0
 36 45  1  0
 40 45  1  0
 43 45  1  0
 41 46  1  0
 41 47  1  0
 46 48  1  0
 47 49  2  0
 48 50  2  0
 42 54  1  0
 47 54  1  0
 43 55  1  0
 48 55  1  0
 46 56  1  0
 51 56  1  0
 52 56  2  0
 53 56  2  0
M  CHG  3  23  -1  51  -1  57   2
M  END
> <Source_Id>
D03885

> <Synonyms>
Docusate calcium (USP)
 Surfak (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Docusate calcium (USP)

> <Canonical_Smiles>
[Ca+2].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <MMDid>
33280

> <Molecular_Formula>
C40H74CaO14S2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.4145932

$$$$

  SciTegic01210910592D

 29 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 14 26  1  0
 19 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
M  CHG  2  23  -1  29   1
M  END
> <Source_Id>
D03886

> <Synonyms>
Docusate potassium (USP)
 Rectalad enema (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Docusate potassium (USP)

> <Canonical_Smiles>
[K+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <MMDid>
33281

> <Molecular_Formula>
C20H37KO7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.1897079

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  1  9  1  0
  7  9  1  0
  2 10  1  0
  8 11  1  0
 10 11  2  0
  7 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
  5 15  1  0
 13 15  2  0
  6 16  1  0
 13 16  1  0
  3 17  1  0
 12 17  1  0
  4 18  1  0
 14 18  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D03887

> <Synonyms>
Domazoline fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Domazoline fumarate (USAN)

> <Canonical_Smiles>
COc1cc(C)c(OC)c(C)c1CC2=NCCN2.OC(=O)\C=C\C(=O)O

> <MMDid>
33282

> <Molecular_Formula>
C18H24N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.163438

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  5  9  1  0
M  END
> <Source_Id>
D03888

> <Synonyms>
Domiodol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Domiodol (USAN)

> <Canonical_Smiles>
OCC1COC(CI)O1

> <MMDid>
33283

> <Molecular_Formula>
C5H9IO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.959638

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  2  0
  7  8  1  0
  5 14  1  0
  9 14  1  0
 10 14  2  0
  9 15  1  0
 11 15  2  0
  3 16  2  0
 12 16  1  0
  4 17  2  0
 13 17  1  0
 10 18  1  0
 15 19  1  0
  6 21  1  0
 18 21  2  0
  7 22  1  0
 20 22  2  0
 11 23  1  0
 20 23  1  0
 19 24  2  0
 20 24  1  0
  1 25  1  0
  2 25  1  0
 12 25  1  0
 18 26  1  0
 19 27  1  0
 16 28  1  0
 17 28  1  0
  8 29  1  0
 13 29  1  0
M  END
> <Source_Id>
D03889

> <Synonyms>
Donetidine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Donetidine (USAN)

> <Canonical_Smiles>
CN(C)Cc1oc(CSCCN=C2NC=C(Cc3ccnc(O)c3)C(=N2)O)cc1

> <MMDid>
33284

> <Molecular_Formula>
C20H25N5O3S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.167811

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1 12  1  0
  3 12  1  0
  8 12  2  0
  5 13  1  0
  6 13  1  0
  9 13  1  0
  5 14  1  0
  7 14  1  0
 10 14  1  0
  6 15  1  0
  7 15  1  0
 11 15  1  0
  2 16  1  0
  8 17  1  0
 16 17  2  0
  9 19  1  0
 10 19  1  0
 11 19  1  0
 18 19  1  0
  4 20  1  0
 18 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
M  END
> <Source_Id>
D03890

> <Synonyms>
Dopamantine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dopamantine (USAN/INN)

> <Canonical_Smiles>
OC(=NCCc1ccc(O)c(O)c1)C23CC4CC(CC(C4)C2)C3

> <MMDid>
33285

> <Molecular_Formula>
C19H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.183444

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
 10 11  2  0
  6 14  1  0
  7 15  1  0
 12 16  1  0
 13 17  1  0
  8 19  2  0
  9 19  1  0
 12 19  1  0
 10 20  1  0
 13 20  1  0
 18 20  2  0
 11 21  1  0
 18 22  1  0
 21 22  2  0
 14 23  1  0
 16 23  1  0
 15 24  1  0
 17 24  1  0
 21 25  1  0
 22 26  1  0
M  END
> <Source_Id>
D03891

> <Synonyms>
Dopexamine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dopexamine (USAN/INN)

> <Canonical_Smiles>
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O

> <MMDid>
33286

> <Molecular_Formula>
C22H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.246378

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
 10 11  2  0
  6 14  1  0
  7 15  1  0
 12 16  1  0
 13 17  1  0
  8 19  2  0
  9 19  1  0
 12 19  1  0
 10 20  1  0
 13 20  1  0
 18 20  2  0
 11 21  1  0
 18 22  1  0
 21 22  2  0
 14 23  1  0
 16 23  1  0
 15 24  1  0
 17 24  1  0
 21 25  1  0
 22 26  1  0
M  END
> <Source_Id>
D03892

> <Synonyms>
Dopexamine hydrochloride (USAN)
 Dopacard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dopexamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O

> <MMDid>
33287

> <Molecular_Formula>
C22H34Cl2N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.19973342

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  2  0
  8  9  1  0
  7 10  1  0
  1 14  1  0
  3 14  1  0
  4 15  1  0
  7 15  1  0
 12 15  2  0
  5 16  1  0
 11 16  2  0
 11 17  1  0
 13 18  1  0
 17 18  1  0
  6 19  1  0
 17 19  2  0
  8 20  1  0
 18 20  2  0
 16 21  1  0
 12 22  1  0
 14 22  2  0
  2 23  1  0
  9 23  1  0
 13 23  1  0
 10 24  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D03893

> <Synonyms>
Dorastine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dorastine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CN1CCc2c(C1)c3cc(Cl)ccc3n2CCc4ccc(C)nc4

> <MMDid>
33288

> <Molecular_Formula>
C20H24Cl3N3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.10358013

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 16  1  0
 12 16  2  0
  6 17  2  0
  7 17  1  0
 12 17  1  0
  8 18  2  0
  9 18  1  0
 15 18  1  0
 10 19  1  0
 13 19  2  0
 16 19  1  0
 11 20  1  0
 13 21  1  0
 20 21  2  0
 14 22  1  0
  2 23  1  0
  3 23  1  0
 14 23  1  0
 20 23  1  0
  4 24  1  0
  5 24  1  0
 21 24  1  0
 22 24  1  0
 15 25  1  0
 22 26  1  0
M  END
> <Source_Id>
D03894

> <Synonyms>
Doretinel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doretinel (USAN/INN)

> <Canonical_Smiles>
C\C(=C/c1ccc(CO)cc1)\c2ccc3c(c2)C(C)(C)C(O)CC3(C)C

> <MMDid>
33289

> <Molecular_Formula>
C24H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.22458

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  1  1  1
  7  2  1  1
  3  8  1  0
  8  4  1  1
  3  9  1  0
  5  9  1  0
  7 10  1  0
  6 11  1  0
 10 11  1  0
  6 13  1  0
 12 13  2  0
 10 14  1  1
 12 15  1  0
  5 17  1  0
  8 17  1  0
  4 18  1  0
 11 19  1  1
 12 19  1  0
 14 19  1  0
  7 20  1  0
 14 21  2  0
 15 22  2  0
 15 23  1  0
  9 26  1  1
 13 26  1  0
 16 27  1  0
 18 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
D03895

> <Synonyms>
Doripenem (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doripenem (USAN/INN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@@H](CNS(=O)(=O)N)C3

> <MMDid>
33290

> <Molecular_Formula>
C15H24N4O6S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.113728

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 14 16  2  0
 12 17  1  0
 17 14  1  1
 18 10  1  1
 17 18  1  0
 13 19  1  0
 18 19  1  0
 11 20  1  0
 21  2  1  1
 15 21  1  0
 16 21  1  0
 19 22  2  0
 20 23  2  0
 20 24  1  0
 21 25  1  0
M  END
> <Source_Id>
D03897

> <Synonyms>
Doxaprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxaprost (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
33291

> <Molecular_Formula>
C21H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.26136

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  8  9  2  0
  8 10  1  0
  6 12  2  0
  9 12  1  0
  1 13  1  0
  9 13  1  0
 11 13  1  0
  2 14  1  0
 10 14  1  0
 11 14  1  0
  5 15  1  0
  6 15  1  0
  8 15  1  0
 10 16  2  0
 11 17  2  0
  3 18  1  0
  7 18  1  0
  4 19  1  0
  7 19  1  0
M  END
> <Source_Id>
D03898

> <Synonyms>
Doxofylline (USAN/INN)
 Maxivent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxofylline (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O

> <MMDid>
33292

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
 10  1  1  1
  4 11  1  0
  7 12  1  0
  6 13  1  0
  5 14  2  0
  8 15  1  0
  9 16  1  0
  6 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 15 19  1  0
 20 21  2  0
 10 22  1  0
 13 22  1  0
 11 23  1  0
 20 23  1  0
 12 24  2  0
 20 24  1  0
 18 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
  7 27  1  0
  8 27  1  0
 16 27  1  0
 13 28  1  1
  9 29  1  0
 16 30  2  0
 22 31  1  1
 23 32  2  0
 24 33  1  0
 25 34  2  0
 26 35  1  0
 27 36  1  1
  2 37  1  0
 14 37  1  0
 10 38  1  0
 17 38  1  0
 15 39  1  1
 17 39  1  1
M  END
> <Source_Id>
D03899

> <Synonyms>
Doxorubicin (USAN/INN)
 ADR
 Adriblastina (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxorubicin (USAN/INN)

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
33293

> <Molecular_Formula>
C27H29NO11

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.174064

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4 10  1  0
  6 10  2  0
  7 11  1  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
  5 13  2  0
  6 13  1  0
  1 14  1  0
  2 14  1  0
 12 14  1  0
  7 15  1  0
  9 15  1  0
  8 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D03900

> <Synonyms>
Doxpicomine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxpicomine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)C(C1COCOC1)c2cccnc2

> <MMDid>
33294

> <Molecular_Formula>
C12H19ClN2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.11350571

$$$$

  SciTegic01210910592D

 65 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  9  2  0
  6 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  2  0
 16 18  2  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 15 21  1  0
 16 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
 19 29  1  0
 14 30  2  0
 20 30  1  0
 13 31  1  0
 14 32  1  0
 21 33  2  0
 21 34  1  0
 22 35  2  0
 22 36  1  0
  1 37  1  0
  2 37  1  0
  3 38  1  0
  7 38  1  0
  4 39  1  0
  8 39  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 46  1  0
 40 47  1  0
 41 47  1  0
 42 48  1  0
 43 49  1  1
 44 50  1  1
 45 51  1  1
 46 52  1  1
 54 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 58 59  1  0
 53 60  1  0
 54 60  1  0
 55 61  1  0
 56 62  1  1
 57 63  1  1
 58 64  1  1
 59 65  1  1
M  END
> <Source_Id>
D03902

> <Synonyms>
Iotroxate meglumine (JAN)
 Biliscopin DIC (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iotroxate meglumine (JAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)COCCOCCOCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
33295

> <Molecular_Formula>
C36H52I6N4O19

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1605.749389

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  CHG  6  25  -1  27  -1  28  -1  32  -1  33   2  34   2
M  END
> <Source_Id>
D03903

> <Synonyms>
Doxycycline calcium (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxycycline calcium (USP)

> <Canonical_Smiles>
[Ca+2].[Ca+2].C[C@H]1[C@@H]2[C@@H]([O-])[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3([O-])C(=C2C(=O)c4c([O-])cccc14)O)[O-]

> <MMDid>
33296

> <Molecular_Formula>
C22H20Ca2N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
2

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.0471504

$$$$

  SciTegic01210910592D

113121  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
 36 37  2  0
 36 38  1  0
 39 33  1  1
 37 40  1  0
 39 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 44  1  1
 46 47  1  1
 43 48  1  0
 44 48  1  0
 42 49  1  0
 46 49  1  0
 45 50  2  0
 47 50  1  0
 44 51  2  0
 45 52  1  0
 45 53  1  0
 46 54  1  0
 51 54  1  0
 52 54  1  0
 53 55  2  0
 34 56  1  0
 35 56  1  0
 47 56  1  1
 41 57  1  0
 48 58  2  0
 49 59  1  1
 50 60  1  0
 51 61  1  0
 52 62  2  0
 53 63  1  0
 54 64  1  1
 68 69  2  0
 68 70  1  0
 71 65  1  1
 69 72  1  0
 71 72  1  0
 70 73  2  0
 71 74  1  0
 72 75  2  0
 73 75  1  0
 74 76  1  1
 78 79  1  1
 75 80  1  0
 76 80  1  0
 74 81  1  0
 78 81  1  0
 77 82  2  0
 79 82  1  0
 76 83  2  0
 77 84  1  0
 77 85  1  0
 78 86  1  0
 83 86  1  0
 84 86  1  0
 85 87  2  0
 66 88  1  0
 67 88  1  0
 79 88  1  1
 73 89  1  0
 80 90  2  0
 81 91  1  1
 82 92  1  0
 83 93  1  0
 84 94  2  0
 85 95  1  0
 86 96  1  1
 98110  1  0
 99110  2  0
106110  1  0
107110  1  0
100111  1  0
101111  2  0
106111  1  0
108111  1  0
102112  1  0
103112  2  0
107112  1  0
109112  1  0
104113  1  0
105113  2  0
108113  1  0
109113  1  0
M  CHG  2  25  -1  97   1
M  END
> <Source_Id>
D03904

> <Synonyms>
Doxycycline fosfatex (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxycycline fosfatex (USAN)

> <Canonical_Smiles>
[Na+].C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O.C[C@H]5[C@@H]6[C@@H](O)[C@@H]7[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]7(O)C(=C6C(=O)c8c(O)cccc58)O)O.C[
C@H]9[C@@H]%10[C@@H](O)[C@@H]%11[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]%11(O)C(=C%10C(=O)c%12c([O-])cccc9%12)O)O.OP%13(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O%13

> <MMDid>
33297

> <Molecular_Formula>
C66H75N6NaO36P4

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
6

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1674.307077

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  2 12  1  0
 13 14  1  0
  4 19  2  0
  5 19  1  0
  6 20  2  0
  7 20  1  0
  8 21  2  0
  9 21  1  0
 10 22  2  0
 11 22  1  0
 15 23  2  0
 16 23  1  0
  3 24  1  0
 19 24  1  0
 20 24  1  0
 15 25  1  0
 16 26  2  0
 17 27  1  0
 18 28  1  0
 25 29  2  0
 26 29  1  0
 27 30  1  0
 25 31  1  0
 26 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 30 36  2  0
 28 37  2  0
 29 37  1  0
 12 38  1  0
 13 38  1  0
 17 38  1  0
 14 39  1  0
 18 39  1  0
 27 39  1  0
 28 40  1  0
 30 41  1  0
M  END
> <Source_Id>
D03906

> <Synonyms>
Draflazine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Draflazine (USAN/INN)

> <Canonical_Smiles>
Nc1cc(Cl)c(N=C(O)CN2CCN(CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2C(=N)O)c(Cl)c1

> <MMDid>
33298

> <Molecular_Formula>
C30H33Cl2F2N5O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
5

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
603.19793682

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 12 16  1  0
 14 16  2  0
 13 17  1  0
 14 17  1  0
 14 18  1  0
 15 18  2  0
 15 19  1  0
  1 20  1  0
 15 20  1  0
 10 21  1  0
 11 21  1  0
M  END
> <Source_Id>
D03907

> <Synonyms>
Dribendazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dribendazole (USAN/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(SC3CCCCC3)cc2[nH]1)O

> <MMDid>
33299

> <Molecular_Formula>
C15H19N3O2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.119798

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  2  0
  5  7  1  0
  5  8  1  0
  6  8  2  0
  4  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
 10 12  2  0
M  END
> <Source_Id>
D03908

> <Synonyms>
Drinidene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drinidene (USAN/INN)

> <Canonical_Smiles>
N\C=C\1/Cc2ccccc2C1=O

> <MMDid>
33300

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  1 15  1  0
  2 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 13 19  1  0
 16 19  1  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 18 21  1  0
M  END
> <Source_Id>
D03909

> <Synonyms>
Drobuline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drobuline (USAN/INN)

> <Canonical_Smiles>
CC(C)NCC(O)CC(c1ccccc1)c2ccccc2

> <MMDid>
33301

> <Molecular_Formula>
C19H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.193614

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
 13  5  1  1
  9 13  1  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  8 21  1  0
 13 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 23 25  1  1
 12 26  1  0
 14 27  2  0
 17 28  1  1
 18 29  2  0
 19 30  1  0
 20 30  1  0
 20 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D03910

> <Synonyms>
Drocinonide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drocinonide (USAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
33302

> <Molecular_Formula>
C24H35FO6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.2417682

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  9 20  2  0
 10 20  1  0
 13 21  2  0
 14 21  1  0
 11 22  1  0
 19 22  2  0
 12 23  2  0
 19 23  1  0
 15 24  2  0
 16 24  1  0
  4 25  1  0
 20 25  1  0
 21 26  1  0
 22 26  1  0
 25 26  2  0
  2 27  1  0
  3 27  1  0
 17 27  1  0
 23 28  1  0
 18 29  1  0
 24 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
D03912

> <Synonyms>
Droloxifene citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droloxifene citrate (USAN)

> <Canonical_Smiles>
CC\C(=C(\c1ccc(OCCN(C)C)cc1)/c2cccc(O)c2)\c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
33303

> <Molecular_Formula>
C32H37NO9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.246834

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  6  7  2  0
  1  9  1  0
  6  9  1  0
  8  9  2  0
  4 10  1  0
  5 11  1  0
 10 11  1  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 14 16  1  0
 15 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D03913

> <Synonyms>
Drometrizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drometrizole (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(O)c(c1)n2nc3ccccc3n2

> <MMDid>
33304

> <Molecular_Formula>
C13H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.090212

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 14 17  2  0
 15 18  2  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 23 25  2  0
 16 26  2  0
 17 26  1  0
 23 27  1  0
 18 28  1  0
 27 28  2  0
 12 29  1  0
 27 30  1  0
 29 30  2  0
 24 31  1  0
 30 31  1  0
 25 32  1  0
 19 33  1  0
 20 33  1  0
 21 33  1  0
 31 34  2  0
 22 37  1  0
 26 37  1  0
 28 38  1  0
 29 38  1  0
  4 39  1  0
 32 39  1  0
 35 39  2  0
 36 39  2  0
M  END
> <Source_Id>
D03914

> <Synonyms>
Dronedarone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dronedarone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(NS(=O)(=O)C)cc23

> <MMDid>
33305

> <Molecular_Formula>
C31H45ClN2O5S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.27377171

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 17 18  1  0
  1 20  1  0
 19 20  1  0
 11 21  1  0
 12 21  1  0
 19 21  1  0
 13 22  2  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  1  0
 22 24  1  0
 23 24  1  0
 18 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D03915

> <Synonyms>
Droprenilamine (USAN/INN)
 Valcor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droprenilamine (USAN/INN)

> <Canonical_Smiles>
CC(CC1CCCCC1)NCCC(c2ccccc2)c3ccccc3

> <MMDid>
33306

> <Molecular_Formula>
C24H33N

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.261299

$$$$

  SciTegic01210910592D

 27 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  3 12  1  0
  9 12  1  0
 13 10  1  1
 14 10  1  1
 13 14  1  0
 15 11  1  1
 16  4  1  1
  9 17  2  0
 13 17  1  0
 18 11  1  1
 15 18  1  0
  5 19  1  0
 20 14  1  1
 16 20  1  0
 21 15  1  1
 20 21  1  0
 22  1  1  1
  6 22  1  0
 16 22  1  0
 17 22  1  0
 23  2  1  1
  7 23  1  0
 21 23  1  0
 24  8  1  1
 18 24  1  0
 23 24  1  0
 12 25  2  0
 19 26  2  0
 19 27  1  0
 24 27  1  0
M  END
> <Source_Id>
D03917

> <Synonyms>
Drospirenone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drospirenone (USAN/INN)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1[C@H]3C[C@H]3[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4[C@H]6C[C@H]6[C@@]57CCC(=O)O7

> <MMDid>
33307

> <Molecular_Formula>
C24H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.219495

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  7  3  1  1
  7  8  1  0
  4 10  2  0
  9 10  2  0
  5 11  2  0
  7 11  1  0
  5 12  1  0
  6 13  2  0
  8 14  2  0
  8 15  1  0
M  CHG  2   9  -1  10   1
M  END
> <Source_Id>
D03920

> <Synonyms>
Duazomycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Duazomycin (USAN/INN)

> <Canonical_Smiles>
CC(=N[C@H](CCC(=O)C=[N+]=[N-])C(=O)O)O

> <MMDid>
33308

> <Molecular_Formula>
C8H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.074957

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  8 19  2  0
  9 19  1  0
  5 20  1  0
 18 20  1  0
 10 21  1  0
 17 21  2  0
 11 22  2  0
 12 22  1  0
  6 23  2  0
 17 24  1  0
  7 25  2  0
 23 25  1  0
 13 26  1  0
 24 26  2  0
 19 27  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 14 33  1  0
 15 33  1  0
 18 33  1  0
 16 34  1  0
 23 34  1  0
 24 34  1  0
 27 35  2  0
 25 36  1  0
 26 36  1  0
 37 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  2  0
 39 42  1  0
 40 43  2  0
 40 44  1  0
M  END
> <Source_Id>
D03921

> <Synonyms>
Duoperone fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Duoperone fumarate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.Fc1ccc(cc1)C(=O)C2CCCN(CCCN3c4ccccc4Sc5ccc(cc35)C(F)(F)F)C2

> <MMDid>
33309

> <Molecular_Formula>
C32H30F4N2O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
5

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.1811568

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  0
  3 21  1  0
 20 21  1  0
M  END
> <Source_Id>
D03924

> <Synonyms>
Dymanthine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dymanthine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCCCCCCCCCCCN(C)C

> <MMDid>
33310

> <Molecular_Formula>
C20H44ClN

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.31622671

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  1 16  1  0
  8 17  2  0
  9 17  1  0
 12 17  1  0
 10 18  2  0
 11 18  1  0
 14 18  1  0
 19 12  1  1
 15 19  1  0
 13 20  1  0
 19 21  1  0
 13 22  1  0
 21 22  2  0
 16 23  2  0
 20 24  2  0
 21 25  1  0
 14 26  1  0
 20 26  1  0
 15 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D03929

> <Synonyms>
Ecadotril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecadotril (USAN/INN)

> <Canonical_Smiles>
CC(=O)SC[C@H](Cc1ccccc1)C(=NCC(=O)OCc2ccccc2)O

> <MMDid>
33311

> <Molecular_Formula>
C21H23NO4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.13478

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  7  8  1  0
 10 11  1  0
 12 13  1  0
  9 14  1  0
  7 15  1  0
  5 16  1  0
  6 17  1  0
 20  1  1  1
  9 20  1  0
  2 21  2  0
  8 22  1  0
 10 22  2  0
 11 23  2  0
 18 23  1  0
 21 23  1  0
 18 24  1  0
 19 24  1  0
 12 25  1  0
 20 25  1  0
 26 13  1  1
 22 26  1  0
 19 27  1  0
 21 27  1  0
 14 28  1  0
 29  3  1  1
 15 29  1  0
 25 29  1  0
 26 29  1  0
 16 30  1  0
 17 30  1  0
 28 30  1  0
 24 31  1  1
 27 32  1  1
 28 33  2  0
M  END
> <Source_Id>
D03930

> <Synonyms>
Ecalcidene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecalcidene (USAN/INN)

> <Canonical_Smiles>
C[C@H](CCC(=O)N1CCCCC1)C2CC[C@@H]3\C(=C\C=C\4/C[C@H](O)C[C@@H](O)C4=C)\CCC[C@]23C

> <MMDid>
33312

> <Molecular_Formula>
C29H45NO3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.339944

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
  5 17  2  0
  6 17  1  0
 13 17  1  0
  7 18  2  0
  8 18  1  0
 14 18  1  0
 13 19  2  0
 14 20  2  0
  9 21  1  0
 19 21  1  0
 10 22  1  0
 20 22  1  0
 19 23  1  0
 20 24  1  0
  1 25  1  0
  2 25  1  0
 21 25  1  0
  3 26  1  0
  4 26  1  0
 22 26  1  0
 11 27  1  0
 15 27  1  0
 23 27  1  0
 25 27  1  0
 12 28  1  0
 16 28  1  0
 24 28  1  0
 26 28  1  0
 23 29  2  0
 24 30  2  0
 15 37  1  0
 31 37  1  0
 32 37  2  0
 33 37  2  0
 16 38  1  0
 34 38  1  0
 35 38  2  0
 36 38  2  0
M  END
> <Source_Id>
D03932

> <Synonyms>
Ecamsule (USAN/INN)
 Mexoryl SX

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecamsule (USAN/INN)

> <Canonical_Smiles>
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)/C/2=C\c3ccc(\C=C/4\C5CCC(CS(=O)(=O)O)(C4=O)C5(C)C)cc3

> <MMDid>
33313

> <Molecular_Formula>
C28H34O8S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.169512

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  8  9  2  0
  8 11  1  0
 10 11  2  0
  9 12  1  0
 10 13  1  0
 12 13  2  0
  6 14  1  0
  7 15  1  0
 14 15  1  0
  4 16  1  0
 12 17  1  0
 13 18  1  0
  2 19  1  0
  3 19  1  0
 14 19  1  0
 11 20  1  0
 15 20  1  1
 16 20  1  0
 16 21  2  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D03933

> <Synonyms>
Eclanamine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eclanamine maleate (USAN)

> <Canonical_Smiles>
CCC(=O)N([C@H]1CCCC1N(C)C)c2ccc(Cl)c(Cl)c2.OC(=O)\C=C/C(=O)O

> <MMDid>
33314

> <Molecular_Formula>
C20H26Cl2N2O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.12187842

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  6  1  0
  3  8  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
  9 10  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 14  2  0
 12 15  2  0
  2 16  1  0
  5 16  1  0
  6 17  1  0
 12 17  1  0
 10 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D03934

> <Synonyms>
Eclazolast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eclazolast (USAN/INN)

> <Canonical_Smiles>
CCOCCOC(=O)c1oc2ccc(Cl)cc2n1

> <MMDid>
33315

> <Molecular_Formula>
C12H12ClNO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.04548671

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  4 12  2  0
  6 12  1  0
  8 13  1  0
 10 13  2  0
  5 14  2  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
 10 16  1  0
 17  7  1  1
 11 18  1  0
 16 18  2  0
 19 14  1  1
 15 19  1  0
 17 19  1  0
 16 20  1  0
  1 21  1  0
  9 21  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source_Id>
D03937

> <Synonyms>
Ecopipam hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecopipam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CCc2cc(Cl)c(O)cc2[C@H]3[C@H]1CCc4ccccc34

> <MMDid>
33316

> <Molecular_Formula>
C19H21Cl2NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.10001942

$$$$

  SciTegic01210910592D

 50 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 12 15  1  0
 13 16  2  0
 11 17  2  0
 14 18  2  0
 19 21  1  0
 20 22  1  0
 11 26  1  0
 23 26  2  0
 25 26  1  0
  7 27  2  0
  8 27  1  0
  9 28  2  0
 10 28  1  0
 12 29  2  0
 13 29  1  0
 14 30  1  0
 24 30  2  0
 15 31  2  0
 16 31  1  0
 20 32  1  0
 24 33  1  0
 32 33  1  0
 17 34  1  0
 23 35  1  0
 34 35  2  0
 18 36  1  0
 33 36  2  0
 19 37  1  0
 32 37  2  0
 27 38  1  0
 28 38  1  0
 29 39  1  0
 30 40  1  0
 34 41  1  0
 35 42  1  0
 21 43  1  0
 36 44  1  0
 37 44  1  0
 38 44  1  0
 39 45  1  0
 39 46  2  0
 22 49  1  0
 31 49  1  0
 25 50  1  0
 43 50  1  0
 47 50  2  0
 48 50  2  0
M  END
> <Source_Id>
D03938

> <Synonyms>
Ecopladib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecopladib (USAN/INN)

> <Canonical_Smiles>
OC(=O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1

> <MMDid>
33317

> <Molecular_Formula>
C39H33Cl3N2O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.11757713

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  9 11  1  0
 10 12  2  0
  1 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  1  0
 13 16  1  0
 10 17  1  0
  9 18  1  0
 14 18  2  0
  8 19  1  0
 17 19  2  0
 13 20  1  0
 16 21  2  0
 17 21  1  0
 20 22  1  0
 15 23  1  0
 18 25  1  0
 23 25  2  0
 22 26  2  0
 24 26  1  0
 22 27  1  0
 24 28  2  0
 11 29  1  0
 19 29  1  0
 14 30  1  0
 23 30  1  0
 12 31  1  0
 21 31  1  0
 20 32  1  0
 24 32  1  0
M  CHG  2  27  -1  33   1
M  END
> <Source_Id>
D03941

> <Synonyms>
Edaglitazone sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edaglitazone sodium (USAN)

> <Canonical_Smiles>
[Na+].Cc1oc(nc1CCOc2ccc(CC3SC(=O)N=C3[O-])c4sccc24)c5ccccc5

> <MMDid>
33318

> <Molecular_Formula>
C24H19N2NaO4S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.068395

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  2 11  1  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
 11 12  1  0
  5 13  2  0
  6 13  1  0
  9 14  1  0
 10 14  1  0
 15  7  1  1
  8 16  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 15 21  1  0
 18 23  1  0
 22 24  2  0
 10 25  2  0
 19 25  1  0
 14 26  2  0
 17 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 22 28  1  0
 19 29  2  0
 22 29  1  0
 16 30  2  0
 16 31  1  0
 20 32  2  0
 21 33  2  0
 21 34  1  0
M  END
> <Source_Id>
D03942

> <Synonyms>
Edatrexate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edatrexate (USAN/INN)

> <Canonical_Smiles>
CCC(CC1=NC2=C(N)NC(=N)N=C2N=C1)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
33319

> <Molecular_Formula>
C22H25N7O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.191718

$$$$

  SciTegic01210910592D

 24 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  7  14  -1  16  -1  18  -1  20  -1  21   2  22   1  23   1
M  END
> <Source_Id>
D03943

> <Synonyms>
Calcium disodium edetate hydrate (JAN)
 Edetate calcium disodium (USP)
 Sodium calcium edetate (INN)
 Edetate calcium disodium
 Calcium disodium versenate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium disodium edetate hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].[Na+].[Ca+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
33320

> <Molecular_Formula>
C10H14CaN2Na2O9

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.0120642

$$$$

  SciTegic01210910592D

 24 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  4  14  -1  16  -1  21   1  22   1
M  END
> <Source_Id>
D03944

> <Synonyms>
Edetate dipotassium (USAN)
 Edetate dipotassium dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edetate dipotassium (USAN)

> <Canonical_Smiles>
O.O.[K+].[K+].OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
33321

> <Molecular_Formula>
C10H18K2N2O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.0235618

$$$$

  SciTegic01210910592D

 22 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  4  14  -1  16  -1  21   1  22   1
M  END
> <Source_Id>
D03945

> <Synonyms>
Disodium edetate
 Edetate disodium anhydrous
 Disodium edetate (TN)
 Endrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Disodium edetate

> <Canonical_Smiles>
[Na+].[Na+].OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
33322

> <Molecular_Formula>
C10H14N2Na2O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.054558

$$$$

  SciTegic01210910592D

 24 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  8  14  -1  16  -1  18  -1  20  -1  21   1  22   1  23   1  24   1
M  END
> <Source_Id>
D03946

> <Synonyms>
Edetate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edetate sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
33323

> <Molecular_Formula>
C10H12N2Na4O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.018448

$$$$

  SciTegic01210910592D

 23 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  6  14  -1  16  -1  18  -1  21   1  22   1  23   1
M  END
> <Source_Id>
D03947

> <Synonyms>
Edetate trisodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edetate trisodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
33324

> <Molecular_Formula>
C10H13N2Na3O8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.036503

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  8 12  1  0
  3 13  1  0
  9 13  1  0
  4 14  1  0
 10 14  1  0
  5 15  1  0
  7 15  1  0
  8 15  1  0
  6 16  1  0
  9 16  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
M  END
> <Source_Id>
D03948

> <Synonyms>
Edetol (USAN)
 Neutrol TE (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edetol (USAN)

> <Canonical_Smiles>
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O

> <MMDid>
33325

> <Molecular_Formula>
C14H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.236208

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  2 17  2  0
 16 17  1  0
 18  3  1  1
 19  5  1  1
 18 19  1  0
 20  4  1  1
 18 20  1  0
 21  1  1  1
  6 21  1  0
 19 21  1  0
  8 22  1  0
 22 10  1  1
 17 22  1  0
 20 22  1  0
  9 23  1  0
 16 23  1  0
  7 24  1  0
 21 24  1  0
 11 25  1  0
 12 26  1  0
 23 26  1  0
 13 27  1  0
 23 27  1  0
 14 28  1  0
 24 28  1  0
 15 29  1  0
 24 29  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source_Id>
D03950

> <Synonyms>
Edifolone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edifolone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O.C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@]34CCN)OCCO5)[C@H]1CCC26OCCO6

> <MMDid>
33326

> <Molecular_Formula>
C26H41NO6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.293389

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 11 12  2  0
 13 14  2  0
  1 18  1  0
  2 19  1  0
 18 19  2  0
 11 20  1  0
 15 20  2  0
 15 21  1  0
 17 21  1  0
 12 22  1  0
 21 22  2  0
  9 23  2  0
 22 23  1  0
 10 24  2  0
 23 24  1  0
 16 25  1  0
 18 26  1  0
 20 27  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 16 28  1  0
 13 29  1  0
 27 29  2  0
 26 30  2  0
 26 31  1  0
  6 32  1  0
 17 32  1  0
 25 32  1  0
 25 33  2  0
 14 36  1  0
 27 36  1  0
 19 37  1  0
 30 37  1  0
 24 38  1  0
 31 38  1  0
 34 38  2  0
 35 38  2  0
M  END
> <Source_Id>
D03953

> <Synonyms>
Edonentan (USAN)
 Edonentan monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edonentan (USAN)

> <Canonical_Smiles>
O.CN(Cc1cc(ccc1c2ccccc2S(=O)(=O)Nc3noc(C)c3C)c4occn4)C(=O)CC(C)(C)C

> <MMDid>
33327

> <Molecular_Formula>
C28H34N4O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.219907

$$$$

  SciTegic01210910592D

 44 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7 10  1  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  2  0
 15  9  1  1
 11 16  1  0
 12 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 11 20  2  0
 13 20  1  0
 16 21  1  0
 12 22  2  0
 14 22  1  0
 17 23  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 18 27  1  0
 19 28  1  0
 26 29  1  0
 20 30  1  0
 21 30  1  0
 10 31  1  0
 22 32  1  0
 23 32  1  0
 29 32  1  1
 27 33  1  0
 28 33  1  0
 31 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 24 39  1  1
 25 40  1  1
 26 41  1  1
 27 42  2  0
 28 43  2  0
 15 44  1  0
 29 44  1  0
M  END
> <Source_Id>
D03954

> <Synonyms>
Edotecarin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edotecarin (USAN/INN)

> <Canonical_Smiles>
OCC(CO)NN1C(=O)c2c(C1=O)c3c4cccc(O)c4n([C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c3c6[nH]c7c(O)cccc7c26

> <MMDid>
33328

> <Molecular_Formula>
C29H28N4O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.175461

$$$$

  SciTegic01210910592D

 99104  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  2  0
  9 19  1  0
 20 22  1  0
 21 23  1  0
 24 26  1  0
 25 27  1  0
  1 39  1  0
  2 40  1  0
 10 41  2  0
 11 41  1  0
 28 41  1  0
 15 42  2  0
 16 42  1  0
 29 42  1  0
 30 43  1  0
 31 43  2  0
 17 44  2  0
 18 44  1  0
 12 45  2  0
 43 45  1  0
 13 46  2  0
 45 46  1  0
 14 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 36 51  1  0
 39 51  1  0
 37 52  1  0
 38 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 40 58  1  0
 47 59  1  0
 48 60  1  0
 49 61  1  0
 50 62  1  0
 52 63  1  0
 53 64  1  0
 58 65  1  0
 19 66  1  0
 31 67  1  0
 46 67  1  0
 48 68  1  0
 54 68  2  0
 47 69  1  0
 62 69  2  0
 49 70  1  0
 63 70  2  0
 50 71  1  0
 61 71  2  0
 51 72  1  0
 64 72  2  0
 52 73  1  0
 60 73  2  0
 53 74  1  0
 65 74  2  0
 58 75  1  0
 59 75  2  0
 20 76  1  0
 21 76  1  0
 32 76  1  0
 22 77  1  0
 24 77  1  0
 33 77  1  0
 23 78  1  0
 25 78  1  0
 34 78  1  0
 26 79  1  0
 27 79  1  0
 35 79  1  0
 36 80  1  0
 39 81  1  0
 40 82  1  0
 44 83  1  0
 54 84  1  0
 55 85  2  0
 55 86  1  0
 56 87  2  0
 56 88  1  0
 57 89  2  0
 57 90  1  0
 59 91  1  0
 60 92  1  0
 61 93  1  0
 62 94  1  0
 63 95  1  0
 64 96  1  0
 65 97  1  0
 37 98  1  0
 38 99  1  0
 98 99  1  0
M  END
> <Source_Id>
D03955

> <Synonyms>
Edotreotide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edotreotide (USAN/INN)

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(Cc2ccccc2)N=C(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=NC(Cc4ccc(O)cc4)C(=NC(Cc5c[nH]c6ccccc56)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O

> <MMDid>
33329

> <Molecular_Formula>
C65H92N14O18S2

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
14

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1420.615548

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  8  5  1  1
  7  8  1  0
  3  9  1  0
  6 10  1  0
 10 12  2  0
 11 12  1  0
  4 13  1  0
  9 13  1  1
 11 13  1  0
  5 14  1  0
  7 15  1  1
 10 16  1  0
 11 17  2  0
  8 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D03956

> <Synonyms>
Edoxudine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Edoxudine (USAN/INN)

> <Canonical_Smiles>
CCC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)N=C1O

> <MMDid>
33330

> <Molecular_Formula>
C11H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.105923

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  1 13  1  0
  9 13  2  0
 10 13  1  0
  2 14  1  0
  9 14  1  0
 11 14  2  0
  5 15  2  0
  6 15  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
  7 17  2  0
  8 17  1  0
 12 18  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
 16 21  1  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D03961

> <Synonyms>
Efaproxiral (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efaproxiral (USAN/INN)

> <Canonical_Smiles>
Cc1cc(C)cc(c1)N=C(O)Cc2ccc(OC(C)(C)C(=O)O)cc2

> <MMDid>
33331

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  7  1  0
  6  8  2  0
  1 13  1  0
  9 13  2  0
 10 13  1  0
  2 14  1  0
  9 14  1  0
 11 14  2  0
  5 15  2  0
  6 15  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
  7 17  2  0
  8 17  1  0
 12 18  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
 16 21  1  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 17 25  1  0
 20 25  1  0
M  CHG  2  22  -1  26   1
M  END
> <Source_Id>
D03962

> <Synonyms>
Efaproxiral sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efaproxiral sodium (USAN)

> <Canonical_Smiles>
[Na+].Cc1cc(C)cc(c1)N=C([O-])Cc2ccc(OC(C)(C)C(=O)O)cc2

> <MMDid>
33332

> <Molecular_Formula>
C20H22NNaO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.144654

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  1 16  2  0
  2 16  1  0
  3 17  2  0
  4 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
  9 24  1  0
 10 24  1  0
 13 24  1  0
 11 25  1  0
 12 25  1  0
 21 25  1  0
 20 26  2  0
 20 27  1  0
 14 28  1  0
 15 28  1  0
M  END
> <Source_Id>
D03963

> <Synonyms>
Efletirizine dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efletirizine dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3

> <MMDid>
33333

> <Molecular_Formula>
C21H26Cl2F2N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.12885482

$$$$

  SciTegic01210910592D

 81 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
  2 16  1  0
 15 17  2  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
 22 23  2  0
 20 24  1  0
 22 25  1  0
 21 26  2  0
 19 27  2  0
 23 29  1  0
 28 30  2  0
  3 31  1  0
 24 31  2  0
  4 32  1  0
 25 32  2  0
 33  5  1  1
 34  6  1  1
 35  7  1  1
 36 16  1  1
 28 37  1  0
 38 26  1  1
 39 27  1  1
 37 40  2  0
 31 41  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 32 46  1  0
 33 46  1  0
 33 47  1  0
 43 47  1  0
 34 48  1  0
 44 48  1  0
 35 49  1  0
 45 50  1  0
 49 50  1  0
 44 51  1  0
 52 53  1  0
 36 54  1  0
 40 55  1  0
 45 56  1  0
 51 57  1  0
  8 58  1  0
  9 58  1  0
 39 58  1  0
 53 58  1  0
 36 59  1  0
 52 59  1  0
 29 60  1  0
 54 60  2  0
 10 61  1  0
 30 61  1  0
 55 61  1  0
 37 62  1  0
 41 63  2  0
 42 64  1  1
 43 65  1  1
 44 66  1  1
 45 67  1  1
 52 68  1  1
 54 69  1  0
 55 70  2  0
 59 71  1  1
 11 72  1  0
 46 72  1  1
 12 73  1  0
 48 73  1  1
 13 74  1  0
 50 74  1  1
 14 75  1  0
 51 75  1  1
 35 76  1  0
 56 76  1  0
 34 77  1  0
 57 77  1  0
 38 78  1  0
 47 78  1  1
 49 79  1  1
 57 79  1  1
 53 80  1  1
 56 80  1  1
 39 81  1  0
 59 81  1  0
M  END
> <Source_Id>
D03964

> <Synonyms>
Efrotomycin (USAN/INN)
 Producil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efrotomycin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H](C(=NC\C=C\C=C(/C)\[C@H](OC)[C@H](C)[C@H]1O[C@@H](\C=C\C=C\C=C(/C)\C(=O)C2=C(O)C=CN(C)C2=O)[C@@H](O)[C@H]1O)O)[C@@]3(O)O[C@H](\C=C\C=C/C)C(C)(C)[C@H](O[C@H]4O[C@@H](C)[C@H](O[C@H]5O[C@H](C)[C@
@H](OC)[C@H](O)[C@@H]5OC)[C@H](OC)[C@@H]4O)[C@@H]3O

> <MMDid>
33334

> <Molecular_Formula>
C59H88N2O20

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1144.593048

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  3  4  1  0
  5  3  1  1
  4  5  1  0
  4  6  1  1
  2  8  1  0
  5  8  1  0
  7  8  1  0
  8  9  1  1
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  END
> <Source_Id>
D03966

> <Synonyms>
Eglumegad (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eglumegad (USAN)

> <Canonical_Smiles>
O.N[C@]1(CC[C@@H]2[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
33335

> <Molecular_Formula>
C8H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.079374

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 16  1  0
 15 17  1  0
 10 21  2  0
 11 21  1  0
 14 21  1  0
 15 22  1  0
 18 22  2  0
 19 23  2  0
 20 23  1  0
 22 23  1  0
 12 24  2  0
 13 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  2  0
  9 28  2  0
 18 29  1  0
 19 30  1  0
 29 30  2  0
 25 31  2  0
 27 31  1  0
 26 32  2  0
 28 32  1  0
 25 33  1  0
 26 33  1  0
 27 34  1  0
 24 35  1  0
 34 35  1  0
 31 36  1  0
 32 36  1  0
 16 37  1  0
 17 37  1  0
 20 37  1  0
 33 38  2  0
 34 39  2  0
  1 40  1  0
 28 40  1  0
  2 41  1  0
 29 41  1  0
  3 42  1  0
 30 42  1  0
M  END
> <Source_Id>
D03968

> <Synonyms>
Elacridar hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elacridar hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12

> <MMDid>
33336

> <Molecular_Formula>
C34H34ClN3O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.21869971

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  6  7  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 15 16  1  0
 10 17  2  0
 16 17  1  0
 12 18  2  0
 17 18  1  0
 11 19  2  0
 18 19  1  0
 13 20  2  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
 14 21  1  0
  3 22  1  0
 15 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D03970

> <Synonyms>
Elantrine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elantrine (USAN)

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2CN(C)c3ccccc13

> <MMDid>
33337

> <Molecular_Formula>
C20H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.193948

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  1  0
  5  6  1  0
  1  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  1  0
  5 16  1  0
  7 16  1  0
  8 16  1  0
  3 17  1  0
 14 17  2  0
  4 18  1  0
 15 18  1  0
 19 13  1  1
 17 19  1  0
  6 20  1  0
 13 21  1  0
 18 22  1  1
 10 23  1  0
 11 23  1  0
  9 24  2  0
 14 24  1  0
 19 25  1  0
 22 25  2  0
 12 26  1  0
 15 26  1  0
 20 26  1  0
 20 27  2  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
M  END
> <Source_Id>
D03971

> <Synonyms>
Elarofiban (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elarofiban (USAN)

> <Canonical_Smiles>
O.OC(=O)C[C@@H](N=C(O)[C@H]1CCCN(C1)C(=O)CCC2CCNCC2)c3cccnc3

> <MMDid>
33338

> <Molecular_Formula>
C22H34N4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.252921

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  7 13  1  0
 11 13  2  0
  5 14  2  0
 11 15  1  0
  6 16  2  0
 14 16  1  0
  8 17  1  0
 15 17  2  0
 12 18  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 16 21  1  0
 12 22  1  0
 19 22  2  0
  9 23  1  0
 17 23  1  0
 18 23  1  0
 18 24  2  0
  2 27  1  0
 10 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D03973

> <Synonyms>
Elfazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elfazepam (USAN/INN)

> <Canonical_Smiles>
CCS(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <MMDid>
33339

> <Molecular_Formula>
C19H18ClFN2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.07106991

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  4  5  1  0
  2  6  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D03975

> <Synonyms>
Allylisopropylacetylurea
 Apronal
 Apronalide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Allylisopropylacetylurea

> <Canonical_Smiles>
CC(C)C(CC=C)C(=NC(=N)O)O

> <MMDid>
33340

> <Molecular_Formula>
C9H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.121178

$$$$

  SciTegic01210910592D

 47 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  6  9  2  0
  1 11  1  0
  6 11  1  0
 12  2  1  1
 13  3  1  1
  7 14  1  0
 10 14  2  0
  8 15  1  0
 10 16  1  0
 15 16  1  0
  9 17  1  0
 11 18  2  0
 17 19  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 12 23  1  0
 16 24  2  0
 21 24  1  0
 15 25  2  0
 20 25  1  0
 22 26  1  0
 23 26  1  0
 13 27  1  0
 18 29  1  0
 21 30  1  0
 22 31  1  0
 28 32  1  0
 33  4  1  1
 27 33  1  0
 28 33  1  0
 22 34  1  1
 23 35  1  1
 24 36  1  0
 27 37  1  1
 29 38  2  0
 30 39  2  0
 33 40  1  0
  5 41  1  0
 26 41  1  1
 12 42  1  0
 31 42  1  0
 13 43  1  0
 32 43  1  0
 14 44  1  0
 32 44  1  1
 17 45  1  0
 30 45  1  0
 25 46  1  0
 29 46  1  0
 28 47  1  1
 31 47  1  1
M  END
> <Source_Id>
D03977

> <Synonyms>
Elsamitrucin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elsamitrucin (USAN/INN)

> <Canonical_Smiles>
CO[C@H]1[C@H](N)[C@H](O[C@@H]2[C@@H](Oc3ccc4c5OC(=O)c6c(C)ccc7OC(=O)c(c(O)c4c3)c5c67)O[C@@H](C)[C@@H](O)[C@]2(C)O)O[C@@H](C)[C@H]1O

> <MMDid>
33341

> <Molecular_Formula>
C33H35NO13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.210844

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
  1 14  1  0
 10 14  2  0
  2 15  1  0
 12 15  2  0
 14 15  1  0
  3 16  1  0
  6 17  1  0
 13 17  2  0
  7 18  2  0
 13 18  1  0
 11 19  2  0
 12 19  1  0
  8 20  1  0
 17 20  1  0
  9 21  2  0
 16 22  1  0
 20 23  2  0
 21 23  1  0
 22 24  1  0
 18 25  1  0
 21 26  1  0
 22 27  2  0
 26 27  1  0
 16 28  2  0
 19 29  1  0
 24 29  1  0
 28 29  1  0
 23 30  1  0
 24 31  2  0
 25 32  2  0
 25 33  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
M  END
> <Source_Id>
D03978

> <Synonyms>
Eltrombopag olamine (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eltrombopag olamine (JAN/USAN)

> <Canonical_Smiles>
CC1=NN(C(=O)/C/1=N/Nc2cccc(c2O)c3cccc(c3)C(=O)O)c4ccc(C)c(C)c4.NCCO.NCCO

> <MMDid>
33342

> <Molecular_Formula>
C29H36N6O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.269634

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 16  2  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
  3 20  1  0
  4 20  1  0
 15 20  1  0
 19 21  2  0
 18 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D03979

> <Synonyms>
Elucaine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elucaine (USAN)

> <Canonical_Smiles>
CCN(CC)CC(OC(=O)c1ccccc1)c2ccccc2

> <MMDid>
33343

> <Molecular_Formula>
C19H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.172879

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  5  4  1  1
  3  6  2  0
  2  7  1  0
  6  8  1  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
  9 12  2  0
  3 13  1  0
  7 13  1  1
  9 13  1  0
  4 14  1  0
  9 15  1  0
  5 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D03981
D06580

> <Synonyms>
Elvucitabine (USAN/INN)
Dexelvucitabine (USAN/INN)
 Reverset (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Elvucitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C=C1)N2C=C(F)C(=N)N=C2O

> <MMDid>
33344

> <Molecular_Formula>
C9H10FN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.0706202

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  4 16  2  0
 14 16  1  0
  6 17  1  0
 15 17  2  0
  7 18  1  0
 15 19  1  0
 18 19  2  0
  5 20  2  0
 16 20  1  0
 14 21  2  0
 21 22  1  0
 18 23  1  0
 19 24  1  0
  1 25  1  0
  8 25  1  0
  9 25  1  0
 10 26  1  0
 11 26  1  0
 20 26  1  0
 12 27  1  0
 17 27  1  0
 22 27  1  0
 22 28  2  0
 13 29  1  0
 21 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
D03982

> <Synonyms>
Elzasonan citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elzasonan citrate (USAN)

> <Canonical_Smiles>
CN1CCN(CC1)c2ccccc2\C=C\3/SCCN(C3=O)c4ccc(Cl)c(Cl)c4.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
33345

> <Molecular_Formula>
C28H31Cl2N3O8S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.12089342

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  4 16  2  0
 14 16  1  0
  6 17  1  0
 15 17  2  0
  7 18  1  0
 15 19  1  0
 18 19  2  0
  5 20  2  0
 16 20  1  0
 14 21  2  0
 21 22  1  0
 18 23  1  0
 19 24  1  0
  1 25  1  0
  8 25  1  0
  9 25  1  0
 10 26  1  0
 11 26  1  0
 20 26  1  0
 12 27  1  0
 17 27  1  0
 22 27  1  0
 22 28  2  0
 13 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D03983

> <Synonyms>
Elzasonan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elzasonan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CCN(CC1)c2ccccc2\C=C\3/SCCN(C3=O)c4ccc(Cl)c(Cl)c4

> <MMDid>
33346

> <Molecular_Formula>
C22H24Cl3N3OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.07056613

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 14  1  0
 12 14  2  0
  9 15  2  0
 12 15  1  0
 10 16  1  0
  4 17  1  0
  5 17  1  0
 13 17  1  0
 14 17  1  0
 13 18  1  0
 16 18  2  0
 11 19  1  0
 16 20  1  0
  3 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D03984

> <Synonyms>
Embutramide (USAN/INN)
 Embutane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Embutramide (USAN/INN)

> <Canonical_Smiles>
CCC(CC)(CN=C(O)CCCO)c1cccc(OC)c1

> <MMDid>
33347

> <Molecular_Formula>
C17H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.199094

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  7  9  1  0
  8 10  1  0
 18  6  1  1
 17 18  1  0
  7 19  1  0
 13 19  2  0
  8 20  1  0
 14 20  2  0
 21 11  1  1
 12 21  1  0
 18 21  1  0
 15 22  2  0
 19 22  1  0
 16 23  2  0
 20 23  1  0
 24 11  1  1
 22 24  1  0
 25 12  1  1
 23 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 26 28  2  0
 16 29  1  0
 27 29  2  0
  9 30  1  0
 24 30  1  0
 10 31  1  0
 17 31  1  0
 25 31  1  0
  2 32  1  0
 26 32  1  0
  3 33  1  0
 27 33  1  0
  4 34  1  0
 28 34  1  0
  5 35  1  0
 29 35  1  0
M  END
> <Source_Id>
D03985

> <Synonyms>
Emetine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emetine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cl.CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)cc45

> <MMDid>
33348

> <Molecular_Formula>
C29H42Cl2N2O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.25216342

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7 11  1  0
  9 11  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
  2 13  1  0
  3 13  1  0
  5 13  1  0
 10 13  1  0
  4 14  1  0
 12 14  1  0
 16 18  1  0
 17 19  2  0
 15 20  1  0
 16 20  2  0
 17 20  1  0
 18 21  2  0
 19 21  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  CHG  2  13   1  22  -1
M  END
> <Source_Id>
D03986

> <Synonyms>
Emilium tosylate (USAN)
 milium tosilate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emilium tosylate (USAN)

> <Canonical_Smiles>
CC[N+](C)(C)Cc1cccc(OC)c1.Cc2ccc(cc2)S(=O)(=O)[O-]

> <MMDid>
33349

> <Molecular_Formula>
C19H27NO4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.16608

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
 11 12  2  0
  7 17  2  0
  8 17  1  0
  9 18  1  0
 13 18  2  0
 10 19  2  0
 13 19  1  0
 11 20  1  0
 14 20  1  0
 15 21  2  0
 12 22  1  0
 20 23  2  0
 18 24  1  0
 21 25  1  0
 17 26  1  0
 19 27  1  0
 21 29  1  0
 14 30  3  0
 22 31  2  0
 23 31  1  0
 15 32  1  0
 16 32  1  0
 28 32  1  0
 24 33  1  0
 25 33  1  0
 28 33  1  0
 24 34  2  0
 25 35  2  0
 26 36  2  0
 27 37  2  0
 28 38  2  0
  2 39  1  0
 16 39  1  0
 22 40  1  0
 26 40  1  0
 23 41  1  0
 27 41  1  0
M  END
> <Source_Id>
D03987

> <Synonyms>
Emitefur (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emitefur (USAN/INN)

> <Canonical_Smiles>
CCOCN1C=C(F)C(=O)N(C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)C1=O

> <MMDid>
33350

> <Molecular_Formula>
C28H19FN4O8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.1186942

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  2 12  1  0
  9 13  2  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 14 16  1  0
 14 17  1  0
 15 17  2  0
  3 18  1  0
  4 18  1  0
 12 18  1  0
  5 19  1  0
 11 19  1  0
 13 20  1  0
 16 20  1  0
 19 20  1  0
 15 21  1  0
 16 22  2  0
M  END
> <Source_Id>
D03988

> <Synonyms>
Aminopropylon

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminopropylon

> <Canonical_Smiles>
CC(N(C)C)C(=NC1=C(C)N(C)N(C1=O)c2ccccc2)O

> <MMDid>
33351

> <Molecular_Formula>
C16H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.174276

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  3  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
  1 14  1  0
  2 15  1  0
 10 16  1  0
 11 16  2  0
 12 16  1  0
 14 17  2  0
 15 17  1  0
 13 19  1  0
 18 19  2  0
 14 20  1  0
 18 20  1  0
 15 21  2  0
 18 21  1  0
 17 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  1  0
 26 27  2  0
M  END
> <Source_Id>
D03990

> <Synonyms>
Enazadrem phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enazadrem phosphate (USAN)

> <Canonical_Smiles>
CC1=C(O)C(=NC(=NCCCCCCc2ccccc2)N1)C.OP(=O)(O)O

> <MMDid>
33352

> <Molecular_Formula>
C18H28N3O5P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.176659

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
  6 16  1  0
  7 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
  8 19  1  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
  9 21  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 22 23  1  0
  1 24  1  0
 16 24  1  0
 19 24  1  0
 22 25  2  0
  2 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D03991

> <Synonyms>
Encainide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Encainide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(cc1)C(=O)Nc2ccccc2CCC3CCCCN3C

> <MMDid>
33353

> <Molecular_Formula>
C22H29ClN2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.19175571

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
 15 17  1  0
 16 17  1  0
 13 18  2  0
 14 18  1  0
  7 19  2  0
  8 20  2  0
 19 20  1  0
 13 21  1  0
 14 22  2  0
 21 23  2  0
 22 23  1  0
  9 24  1  0
 10 24  1  0
 15 24  1  0
 11 25  1  0
 12 25  1  0
 19 25  1  0
 17 26  1  0
  1 27  1  0
 20 27  1  0
  2 28  1  0
 21 28  1  0
  3 29  1  0
 22 29  1  0
  4 30  1  0
 23 30  1  0
 16 31  1  0
 18 31  1  0
M  END
> <Source_Id>
D03992

> <Synonyms>
Enciprazine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enciprazine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1ccccc1N2CCN(CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2

> <MMDid>
33354

> <Molecular_Formula>
C23H34Cl2N2O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.17939342

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
 10 11  1  0
  8 12  1  0
  9 12  1  0
 10 14  1  0
 12 14  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D03993

> <Synonyms>
Encyprate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Encyprate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)N(Cc1ccccc1)C2CC2

> <MMDid>
33355

> <Molecular_Formula>
C13H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.125929

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 10  2  0
  5 10  1  0
  8 11  2  0
  9 11  1  0
  6 12  1  0
 11 12  1  0
  8 13  1  0
 10 14  1  0
 13 16  2  0
 15 16  1  0
 12 17  2  0
 13 18  1  0
 17 18  1  0
  7 19  1  0
  9 19  1  0
 14 19  1  0
 14 20  2  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D03994

> <Synonyms>
Endralazine mesylate (USAN)
 Endralazine monomethanesulfonate
 Migranal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Endralazine mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.NN=C1NN=C2CCN(CC2=C1)C(=O)c3ccccc3

> <MMDid>
33356

> <Molecular_Formula>
C15H19N5O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.115776

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
 12  1  1  1
  9 12  1  0
  2 13  1  0
  7 14  1  0
 10 14  1  0
 15  9  1  1
  5 16  1  0
 16 13  1  1
 17  6  1  1
 15 17  1  0
 10 18  2  0
 12 18  1  0
 11 19  1  0
 20 15  1  1
 19 20  1  0
 21  3  1  1
  8 21  1  0
 18 21  1  0
 20 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 17 22  1  0
 13 23  2  0
 14 24  2  0
 19 25  1  1
M  END
> <Source_Id>
D03995

> <Synonyms>
Endrysone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Endrysone (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C(=O)C)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
33357

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  7  8  1  0
  6  9  2  0
  4 13  2  0
  5 13  1  0
 11 13  1  0
  6 14  1  0
 10 14  2  0
 12 14  1  0
  7 15  1  0
 10 15  1  0
  8 16  1  0
 16 11  1  1
  9 17  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 21  2  0
 20 21  1  0
 19 22  1  0
 20 23  2  0
 16 24  1  0
 17 24  1  0
 18 25  1  0
 20 25  1  0
M  CHG  2  22  -1  26   1
M  END
> <Source_Id>
D03996

> <Synonyms>
Englitazone sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Englitazone sodium (USAN)

> <Canonical_Smiles>
[Na+].[O-]C1=NC(=O)SC1Cc2ccc3O[C@H](Cc4ccccc4)CCc3c2

> <MMDid>
33358

> <Molecular_Formula>
C20H18NNaO3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.09051

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  5  6  2  0
  2  7  1  0
  3 11  1  0
  8 11  2  0
  4 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
 12 14  1  0
 11 15  1  0
 13 16  1  0
  5 17  1  0
 10 17  2  0
  6 18  1  0
  9 18  1  0
 10 18  1  0
  7 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D03997

> <Synonyms>
Enilconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enilconazole (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1

> <MMDid>
33359

> <Molecular_Formula>
C14H14Cl2N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.04831842

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  2  4  1  0
  3  4  2  0
  4  5  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  6  8  1  0
  5  9  1  0
  6 10  1  0
M  END
> <Source_Id>
D03998

> <Synonyms>
Eniluracil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eniluracil (USAN/INN)

> <Canonical_Smiles>
Oc1ncc(C#C)c(O)n1

> <MMDid>
33360

> <Molecular_Formula>
C6H4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.027278

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
 10 12  2  0
  9 13  1  0
  5 14  1  0
 10 15  1  0
 17 11  1  1
 18 12  1  1
 17 18  1  0
 16 19  1  0
 17 19  1  0
 16 20  1  0
 18 20  1  0
 13 21  1  0
  2 22  1  0
 14 22  1  0
 15 22  1  0
 19 23  2  0
 20 24  1  1
 21 25  2  0
 22 26  1  0
  3 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D03999

> <Synonyms>
Enisoprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enisoprost (USAN/INN)

> <Canonical_Smiles>
CCCCC(C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC\C=C/CCC(=O)OC

> <MMDid>
33361

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Pt  0  2
  1  3  1  0
  2  4  1  0
  1  7  1  0
  2  7  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
M  CHG  3  18  -1  20  -1  21   2
M  END
> <Source_Id>
D04001

> <Synonyms>
Enloplatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enloplatin (USAN/INN)

> <Canonical_Smiles>
[Pt+2].NCC1(CN)CCOCC1.[O-]C(=O)C2(CCC2)C(=O)[O-]

> <MMDid>
33362

> <Molecular_Formula>
C13H22N2O5Pt

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.112803

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  2  0
  1 11  1  0
  9 11  1  0
  2 12  1  0
 10 12  2  0
  3 13  1  0
  5 13  2  0
  6 13  1  0
  4 14  1  0
  9 14  2  0
 10 14  1  0
  7 15  2  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 16 18  1  0
M  END
> <Source_Id>
D04002

> <Synonyms>
Enofelast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enofelast (USAN/INN)

> <Canonical_Smiles>
Cc1cc(\C=C\c2ccc(F)cc2)cc(C)c1O

> <MMDid>
33363

> <Molecular_Formula>
C16H15FO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.1106932

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  2  0
  5  6  1  0
  1  9  1  0
  7  9  2  0
  2 10  1  0
  8 10  2  0
  5 11  1  0
  7 12  1  0
  3 13  1  0
  8 14  1  0
 13 14  2  0
  4 15  1  0
 12 15  2  0
 11 16  2  0
 12 16  1  0
 11 17  1  0
  9 18  1  0
 13 19  1  0
 14 20  1  0
 10 21  1  0
 17 21  2  0
 16 22  1  0
 17 23  1  0
  6 26  1  0
 15 26  1  0
 24 26  2  0
 25 26  2  0
M  CHG  2  22  -1  27   1
M  END
> <Source_Id>
D04003

> <Synonyms>
Enolicam sodium (USAN)
 Enolicam sodium monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enolicam sodium (USAN)

> <Canonical_Smiles>
O.[Na+].OC(=Nc1ccc(Cl)c(Cl)c1)C2=C([O-])c3cc(Cl)ccc3S(=O)(=O)CC2

> <MMDid>
33364

> <Molecular_Formula>
C17H13Cl3NNaO5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.94777313

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
 10 11  1  0
  7 13  1  0
 12 13  2  0
 10 14  1  0
 12 14  1  0
 11 15  2  0
 12 16  1  0
  2 17  1  0
  9 17  1  0
M  END
> <Source_Id>
D04004

> <Synonyms>
Enoximone (USAN/INN)
 Perfan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enoximone (USAN/INN)

> <Canonical_Smiles>
CSc1ccc(cc1)C(=O)c2[nH]c(O)nc2C

> <MMDid>
33365

> <Molecular_Formula>
C12H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.061949

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  4 11  2  0
  5 11  1  0
  9 12  2  0
 10 12  1  0
  6 13  2  0
  7 13  1  0
  3 14  1  0
  9 15  1  0
 11 15  1  0
 10 16  2  0
 12 17  1  0
 14 17  1  0
 13 18  1  0
 16 19  1  0
 18 20  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  0
  8 26  1  0
 14 26  1  0
 15 27  2  0
 16 27  1  0
 17 28  1  1
 29 33  1  0
 30 33  1  0
 31 33  1  0
 32 33  2  0
M  END
> <Source_Id>
D04005

> <Synonyms>
Enpiroline phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enpiroline phosphate (USAN)

> <Canonical_Smiles>
O[C@H](C1CCCCN1)c2cc(nc(c2)C(F)(F)F)c3ccc(cc3)C(F)(F)F.OP(=O)(O)O

> <MMDid>
33366

> <Molecular_Formula>
C19H21F6N2O5P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.1092292

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  5  6  2  0
  5  7  1  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  1  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  8 14  2  0
M  END
> <Source_Id>
D04006

> <Synonyms>
Enprofylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enprofylline (USAN/INN)

> <Canonical_Smiles>
CCCN1C(=O)N=C(O)c2nc[nH]c12

> <MMDid>
33367

> <Molecular_Formula>
C8H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.080376

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
  2 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  1  0
 21 23  2  0
 21 24  1  0
 21 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D04007

> <Synonyms>
Enpromate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enpromate (USAN/INN)

> <Canonical_Smiles>
OC(=NC1CCCCC1)OC(C#C)(c2ccccc2)c3ccccc3

> <MMDid>
33368

> <Molecular_Formula>
C22H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.172879

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  6  3  1  1
  5  6  1  0
  2  7  1  0
  5  7  1  0
  2  8  1  0
  6  8  1  0
  9 10  2  0
  9 11  1  0
 12 13  2  0
  4 14  2  0
  9 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  2  0
 12 16  1  0
  4 17  1  0
  7 17  1  1
 10 17  1  0
  3 18  1  0
  8 19  1  1
 11 20  1  0
M  END
> <Source_Id>
D04008

> <Synonyms>
Entecavir hydrate (JAN)
 Entecavir (USAN)
 Baraclude (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Entecavir hydrate (JAN)

> <Canonical_Smiles>
O.OC[C@H]1[C@H](O)C[C@H](C1=C)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
33369

> <Molecular_Formula>
C12H17N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.128055

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
 16 19  1  0
  4 20  1  0
  5 20  1  0
 16 20  1  0
 17 20  1  0
 10 24  1  0
 12 24  1  0
 11 25  1  0
 14 25  1  0
 13 26  1  0
 18 26  1  0
 15 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  2  0
M  CHG  2  21  -1  28   1
M  END
> <Source_Id>
D04009

> <Synonyms>
Entsufon sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Entsufon sodium (USAN)

> <Canonical_Smiles>
[Na+].CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1

> <MMDid>
33370

> <Molecular_Formula>
C20H33NaO6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.189556

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  2 13  1  0
  3 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 12 15  2  0
  4 16  2  0
 14 16  1  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
 17 18  2  0
 19 20  2  0
 17 21  1  0
 19 21  1  0
 18 22  1  0
 19 22  1  0
 13 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D04010

> <Synonyms>
Enviradene (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enviradene (USAN)

> <Canonical_Smiles>
C\C=C(/c1ccccc1)\c2ccc3NC(=N)N(c3c2)S(=O)(=O)C(C)C

> <MMDid>
33371

> <Molecular_Formula>
C19H21N3O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.135448

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 11  1  0
  2 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  2  0
  9 14  1  0
 10 15  1  0
 14 15  2  0
 12 16  1  0
 13 16  1  0
 17 18  2  0
 14 19  1  0
 17 19  1  0
 16 20  2  0
 15 21  1  0
 17 21  1  0
 20 22  1  0
 11 25  1  0
 21 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D04012

> <Synonyms>
Enviroxime (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enviroxime (USAN/INN)

> <Canonical_Smiles>
CC(C)S(=O)(=O)N1C(=N)Nc2ccc(cc12)\C(=N\O)\c3ccccc3

> <MMDid>
33372

> <Molecular_Formula>
C17H18N4O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.109962

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 12  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
  3 17  1  0
 15 17  1  0
  4 18  1  0
 10 18  1  0
 16 18  1  0
 17 18  1  0
 16 19  2  0
M  END
> <Source_Id>
D04013

> <Synonyms>
Enzacamene (USP/INN)
 Eusolex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enzacamene (USP/INN)

> <Canonical_Smiles>
Cc1ccc(\C=C/2\C3CCC(C)(C2=O)C3(C)C)cc1

> <MMDid>
33373

> <Molecular_Formula>
C18H22O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.167065

$$$$

  SciTegic01210910592D

 40 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  7 15  1  0
 13 16  1  0
 14 17  1  0
  8 21  2  0
 18 21  1  0
 13 22  1  0
 14 22  1  0
  9 23  2  0
 10 24  2  0
 19 25  2  0
 23 25  1  0
 20 26  2  0
 24 26  1  0
 11 27  2  0
 23 27  1  0
 12 28  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 15 33  2  0
 21 33  1  0
 31 34  2  0
 32 34  1  0
  1 35  1  0
 19 35  1  0
 27 35  1  0
 16 36  1  0
 17 36  1  0
 18 36  1  0
 20 37  1  0
 22 37  1  0
 28 37  1  0
 31 38  1  0
 32 39  2  0
M  END
> <Source_Id>
D04014

> <Synonyms>
Enzastaurin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enzastaurin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cn1cc(C2=C(C(=O)N=C2O)c3cn(C4CCN(Cc5ccccn5)CC4)c6ccccc36)c7ccccc17

> <MMDid>
33374

> <Molecular_Formula>
C32H30ClN5O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.20880271

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  6  1  0
  5  7  1  0
  1 12  1  0
  2 13  1  0
  8 13  2  0
 14  9  1  1
 10 14  1  0
  8 15  1  0
  3 16  1  0
 15 16  2  0
 11 17  1  0
 15 19  1  0
  9 20  1  0
 12 20  2  0
  4 21  1  0
  5 21  1  0
 16 21  1  0
  6 22  1  0
  7 22  1  0
 17 22  1  0
 10 23  1  0
 13 23  1  0
 18 23  1  0
 11 24  1  0
 12 25  1  0
 17 26  2  0
 18 27  2  0
 14 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D04017

> <Synonyms>
Eperezolid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eperezolid (USAN/INN)

> <Canonical_Smiles>
CC(=NC[C@@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)CO)c(F)c2)O

> <MMDid>
33375

> <Molecular_Formula>
C18H23FN4O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1652492

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  1
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 20 13  1  1
 18 21  2  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
 14 23  1  0
 20 23  1  0
 22 24  1  1
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D04018

> <Synonyms>
Ephedrine sulfate (USP)
 Isofedrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ephedrine sulfate (USP)

> <Canonical_Smiles>
CN[C@H](C)[C@@H](O)c1ccccc1.CN[C@H](C)[C@@H](O)c2ccccc2.OS(=O)(=O)O

> <MMDid>
33376

> <Molecular_Formula>
C20H32N2O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.198109

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
M  END
> <Source_Id>
D04020

> <Synonyms>
Epicillin (USAN/INN)
 Dexacillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epicillin (USAN/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)C3=CCC=CC3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
33377

> <Molecular_Formula>
C16H21N3O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.125278

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  2  0
  4 12  2  0
  9 12  1  0
  6 13  2  0
 11 13  1  0
 14  7  1  1
 13 14  1  0
 15  5  1  1
 14 15  1  0
 16 10  1  1
 15 16  1  0
 10 17  1  0
 17 18  1  0
 19  1  1  1
  8 19  1  0
 16 19  1  0
 18 19  1  0
 17 20  1  1
 18 21  1  1
  2 22  1  0
 12 22  1  0
M  END
> <Source_Id>
D04021

> <Synonyms>
Epimestrol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epimestrol (USAN/INN)

> <Canonical_Smiles>
COc1ccc2[C@@H]3CC[C@]4(C)[C@@H](O)[C@@H](O)C[C@@H]4[C@H]3CCc2c1

> <MMDid>
33378

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  3  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
  4 16  1  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
 13 18  2  0
 14 19  2  0
 18 19  1  0
 13 20  1  0
 14 21  1  0
 20 21  2  0
 18 22  1  0
 15 23  2  0
 19 23  1  0
 15 24  1  0
 22 24  2  0
 17 25  1  0
 22 25  1  0
  2 26  1  0
  9 26  1  0
  3 27  1  0
 10 27  1  0
 11 28  1  0
 20 28  1  0
 12 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D04023

> <Synonyms>
Erlotinib hydrochloride (JAN/USAN)
 Tarceva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erlotinib hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.COCCOc1cc2ncnc(Nc3ccc(cc3)C#C)c2cc1OCCOC

> <MMDid>
33379

> <Molecular_Formula>
C22H24ClN3O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.14553471

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  8  2  0
  6  9  2  0
  7 10  1  0
 11 12  1  0
  3 19  1  0
 13 19  2  0
 17 19  1  0
  5 20  1  0
 14 20  2  0
  4 21  2  0
 13 21  1  0
  6 22  1  0
 15 22  2  0
  7 23  2  0
 16 23  1  0
 14 24  1  0
 15 25  1  0
  8 26  1  0
 24 26  2  0
 10 27  2  0
 20 27  1  0
  9 28  1  0
 25 28  2  0
 24 29  1  0
 25 30  1  0
 21 31  1  0
 11 32  1  0
 16 32  1  0
 18 33  2  0
 26 33  1  0
 18 34  1  0
 29 34  2  0
 22 35  1  0
 29 35  1  0
 17 38  1  0
 28 38  1  0
 23 39  1  0
 27 39  1  0
  1 40  1  0
 12 40  1  0
 36 40  2  0
 37 40  2  0
 42 44  1  0
 43 45  2  0
 41 46  1  0
 42 46  2  0
 43 46  1  0
 44 47  2  0
 45 47  1  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
 53 55  1  0
 54 56  2  0
 52 57  1  0
 53 57  2  0
 54 57  1  0
 55 58  2  0
 56 58  1  0
 58 62  1  0
 59 62  1  0
 60 62  2  0
 61 62  2  0
M  END
> <Source_Id>
D04024

> <Synonyms>
Lapatinib tosilate hydrate (JAN)
 Lapatinib ditosylate (USAN)
 Tykerb (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lapatinib tosilate hydrate (JAN)

> <Canonical_Smiles>
O.Cc1ccc(cc1)S(=O)(=O)O.Cc2ccc(cc2)S(=O)(=O)O.CS(=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <MMDid>
33380

> <Molecular_Formula>
C43H44ClFN4O11S3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
11

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.18412991

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
  2 15  1  0
 14 16  2  0
  3 19  1  0
  6 19  2  0
  7 19  1  0
  4 20  2  0
  5 20  1  0
  8 20  1  0
  9 21  2  0
 10 21  1  0
 17 22  1  0
 18 22  2  0
 11 23  2  0
 12 23  1  0
 13 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
 22 30  1  0
 24 30  2  0
 29 31  2  0
 15 32  1  0
 16 32  1  0
 31 32  1  0
 17 33  1  0
 23 33  1  0
 18 34  1  0
 24 34  1  0
M  END
> <Source_Id>
D04025

> <Synonyms>
Mubritinib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mubritinib (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)c1ccc(\C=C\c2occ(COc3ccc(CCCCn4ccnn4)cc3)n2)cc1

> <MMDid>
33381

> <Molecular_Formula>
C25H23F3N4O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.1773106

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  8  9  2  0
  1 11  1  0
  5 11  1  0
  7 12  1  1
 10 13  1  0
  8 14  1  0
 10 14  1  0
  9 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D04026

> <Synonyms>
Epinephryl borate (USP)
 Epinal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epinephryl borate (USP)

> <Canonical_Smiles>
CNC[C@@H](O)c1ccc2OB(O)Oc2c1

> <MMDid>
33382

> <Molecular_Formula>
C9H12BNO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.089571

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
  4 14  1  0
 13 14  1  0
  9 15  1  0
 11 15  1  0
 10 16  1  0
 12 16  1  0
  5 17  1  0
  6 17  1  0
  9 17  1  0
  7 18  1  0
  8 18  1  0
 10 18  1  0
 11 19  1  0
 15 19  1  0
 12 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D04027

> <Synonyms>
Epipropidine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epipropidine (USAN/INN)

> <Canonical_Smiles>
C(C1CO1)N2CCC(CC2)C3CCN(CC4CO4)CC3

> <MMDid>
33383

> <Molecular_Formula>
C16H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.215078

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  1  0
 16 18  1  0
 17 19  1  0
  3 23  1  0
  4 23  1  0
 20 23  1  0
 24 18  1  1
 21 24  1  0
 25 19  1  1
 26 20  1  1
 27 21  1  1
 25 27  1  0
 25 28  1  0
 26 29  1  0
 22 30  2  0
 26 30  1  0
 22 31  1  0
 28 32  2  0
 29 33  2  0
 24 34  1  0
 29 34  1  0
 27 35  1  0
 28 35  1  0
M  END
> <Source_Id>
D04028

> <Synonyms>
Orlistat (USAN/INN)
 Xenical (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orlistat (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)N=CO

> <MMDid>
33384

> <Molecular_Formula>
C29H53NO5

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.392374

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
  5 17  1  0
 16 17  2  0
 11 18  2  0
  6 19  1  0
 15 19  2  0
 11 20  1  0
 12 21  1  0
 15 22  1  0
 18 23  1  0
 20 24  1  0
 16 25  1  0
 24 26  1  0
 24 27  1  0
 24 28  1  0
 22 29  2  0
  7 30  1  0
 21 30  2  0
 17 31  1  0
 23 31  2  0
 20 32  2  0
 22 33  1  0
  1 34  1  0
  2 34  1  0
 12 34  1  0
  8 35  1  0
 13 35  1  0
 21 35  1  0
 14 36  1  0
 18 36  1  0
 32 36  1  0
 23 37  1  0
 19 38  1  0
 33 38  1  0
M  END
> <Source_Id>
D04029

> <Synonyms>
Razaxaban hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Razaxaban hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)Cc1nccn1c2ccc(N=C(O)c3cc(nn3c4ccc5ONC(=N)c5c4)C(F)(F)F)c(F)c2

> <MMDid>
33385

> <Molecular_Formula>
C24H21ClF4N8O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.14121251

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  9  7  1  1
 10  7  1  1
  6 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  1  0
 10 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  0
 21  1  1  1
  8 21  1  0
  9 21  1  0
 10 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
 11 25  1  0
 16 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D04030

> <Synonyms>
Epitetracycline hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epitetracycline hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(C)[C@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
33386

> <Molecular_Formula>
C22H25ClN2O8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.12994571

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5 10  2  0
  8 11  1  0
  9 12  1  0
  7 13  1  0
 12 13  2  0
  6 14  2  0
 10 14  1  0
  7 15  2  0
 11 16  1  0
 15 16  1  0
 10 17  1  0
 11 17  2  0
 12 18  1  0
  2 20  1  0
 13 20  1  0
 19 20  1  0
 14 21  1  0
 16 21  2  0
  8 22  1  0
 15 22  1  0
 18 22  1  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 20 26  1  1
 23 27  2  0
 23 28  2  0
  9 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D04031

> <Synonyms>
Rubitecan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rubitecan (USAN/INN)

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4N(=O)=O)C2=O

> <MMDid>
33387

> <Molecular_Formula>
C20H15N3O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.096087

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  2  0
  1  6  1  0
  2  7  2  0
  5  7  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  0
  6 16  1  0
  9 16  1  0
  9 17  1  0
  3 22  1  0
  4 22  1  0
  7 23  1  0
 15 23  1  0
 18 23  2  0
 19 23  2  0
  8 24  1  0
 17 24  1  0
 20 24  2  0
 21 24  2  0
M  END
> <Source_Id>
D04033

> <Synonyms>
Epithiazide (USAN)
 Epitizide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epithiazide (USAN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(CSCC(F)(F)F)NS2(=O)=O)cc1Cl

> <MMDid>
33388

> <Molecular_Formula>
C10H11ClF3N3O4S3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.95523231

$$$$

  SciTegic01210910592D

 45 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 13 19  1  0
 14 19  1  0
 17 19  1  0
 18 20  1  0
 15 21  1  0
 16 22  1  0
 20 23  2  0
 20 24  1  0
 27 28  2  0
 27 30  1  0
 28 31  1  0
 32 33  2  0
 29 34  1  0
 29 35  1  0
 32 37  1  0
 36 37  2  0
 30 38  2  0
 36 39  1  0
 31 40  2  0
 38 40  1  0
 33 41  1  0
 39 41  2  0
 37 42  1  0
 25 43  1  0
 26 43  1  0
 34 43  1  0
 35 44  1  0
 38 44  1  0
 39 44  1  0
 40 45  1  0
 41 45  1  0
M  END
> <Source_Id>
D04034

> <Synonyms>
Chlorpromazine phenolphthalinate (JAN)
 Wintermin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorpromazine phenolphthalinate (JAN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13.OC(=O)c4ccccc4C(c5ccc(O)cc5)c6ccc(O)cc6

> <MMDid>
33389

> <Molecular_Formula>
C37H35ClN2O4S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.20060671

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
 14  1  1  1
  5 14  1  0
 11 15  1  0
 12 15  1  0
 16  6  1  1
 17  7  1  1
 16 17  1  0
 15 18  2  0
 19  2  1  1
  9 19  1  0
 13 19  1  0
 20  3  1  1
 11 20  1  0
 16 20  1  0
 21  4  1  1
 18 21  1  0
 10 22  1  0
 13 22  1  0
 14 22  1  0
 17 22  1  0
  8 23  1  0
 20 23  1  0
 21 23  1  0
 12 24  3  0
 18 25  1  0
 19 26  1  0
 21 27  1  0
 23 27  1  0
M  END
> <Source_Id>
D04035

> <Synonyms>
Epostane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epostane (USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@H](CCC34O[C@]3(C)C(=C(C[C@]24C)C#N)O)C15CC[C@](C)(O)C5

> <MMDid>
33390

> <Molecular_Formula>
C23H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.246044

$$$$

  SciTegic01210910592D

 75 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  6 17  1  0
 16 17  2  0
  4 18  2  0
 16 19  1  0
  5 20  2  0
 18 20  1  0
  7 21  1  0
 19 21  2  0
 17 22  1  0
  8 23  1  0
 10 23  1  0
 11 23  1  0
 12 24  1  0
 13 24  1  0
 14 24  1  0
  9 25  1  0
 18 25  1  0
 19 25  1  0
 15 26  1  0
 20 27  1  0
 21 27  1  0
 28 29  2  0
 28 30  1  0
 31 32  2  0
 29 33  1  0
 30 34  2  0
 31 35  1  0
 32 36  1  0
 37 38  2  0
 33 40  2  0
 34 40  1  0
 37 41  1  0
 39 41  2  0
 35 42  2  0
 36 43  2  0
 42 43  1  0
 39 44  1  0
 40 44  1  0
 38 45  1  0
 44 45  2  0
 41 46  1  0
 42 46  1  0
 43 47  1  0
 45 48  1  0
 46 49  2  0
 47 50  2  0
 47 51  1  0
 52 53  2  0
 52 54  1  0
 55 56  2  0
 53 57  1  0
 54 58  2  0
 55 59  1  0
 56 60  1  0
 61 62  2  0
 57 64  2  0
 58 64  1  0
 61 65  1  0
 63 65  2  0
 59 66  2  0
 60 67  2  0
 66 67  1  0
 63 68  1  0
 64 68  1  0
 62 69  1  0
 68 69  2  0
 65 70  1  0
 66 70  1  0
 67 71  1  0
 69 72  1  0
 70 73  2  0
 71 74  2  0
 71 75  1  0
M  END
> <Source_Id>
D04038

> <Synonyms>
Perphenazine fendizoate (JAN)
 PZC (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perphenazine fendizoate (JAN)

> <Canonical_Smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)c5ccccc5C(=O)c6ccc(O)c(c6)c7ccccc7.OC(=O)c8ccccc8C(=O)c9ccc(O)c(c9)c%10ccccc%10

> <MMDid>
33391

> <Molecular_Formula>
C61H54ClN3O9S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1039.32693071

$$$$

  SciTegic01210910592D

 13 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2 10  1  0
  4 10  1  0
  5 10  2  0
  6 10  2  0
  3 11  1  0
  7 11  1  0
  8 11  2  0
  9 11  2  0
M  CHG  4   4  -1   7  -1  12   1  13   1
M  END
> <Source_Id>
D04039

> <Synonyms>
Eprodisate disodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eprodisate disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)(=O)CCCS(=O)(=O)[O-]

> <MMDid>
33392

> <Molecular_Formula>
C3H6Na2O6S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.940122

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
  4 15  2  0
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 12 19  1  0
 17 20  2  0
M  END
> <Source_Id>
D04041

> <Synonyms>
Equilin (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Equilin (USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc34)[C@H]1CCC2=O

> <MMDid>
33393

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  2  0
  4 18  2  0
  5 18  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
  9 20  1  0
 14 21  1  0
 21 15  1  1
 10 22  2  0
 11 22  1  0
 24 16  1  1
 18 24  1  0
 12 25  1  0
 17 25  2  0
 19 26  1  0
 23 26  1  0
 13 27  1  0
 16 27  1  0
 17 27  1  0
 23 28  2  0
  2 29  1  0
 20 29  1  0
  3 30  1  0
 23 30  1  0
 14 31  1  0
 24 31  1  0
 21 32  1  0
 24 32  1  0
 15 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D04042

> <Synonyms>
Erbulozole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erbulozole (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c4ccc(OC)cc4)cc1

> <MMDid>
33394

> <Molecular_Formula>
C24H27N3O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.167143

$$$$

  SciTegic01210910592D

 93 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 24 35  1  0
 18 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 37 40  1  0
 36 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 43 48  1  0
 47 49  1  0
 44 53  1  0
 50 53  1  0
 54 45  1  1
 47 54  1  0
 55 52  1  1
 56 51  1  1
 46 57  1  0
 50 58  1  0
 55 61  1  0
 56 62  1  0
 59 63  1  0
 61 63  1  0
 60 64  1  0
 62 64  1  0
 60 65  1  0
 59 66  1  0
 57 67  2  0
 60 67  1  1
 58 68  2  0
 59 68  1  1
 53 69  2  0
 57 70  1  0
 58 71  1  0
 61 72  1  1
  5 79  1  0
 51 79  1  0
  6 80  1  0
 54 80  1  0
 48 81  1  0
 63 81  1  1
 49 82  1  0
 64 82  1  1
 52 83  1  0
 65 83  1  1
 55 84  1  0
 66 84  1  0
 56 85  1  0
 65 85  1  0
 62 86  1  1
 66 87  1  1
 73 88  1  0
 74 88  1  0
 75 88  2  0
 86 88  1  0
 76 89  1  0
 77 89  1  0
 78 89  2  0
 87 89  1  0
M  CHG  8  70  -1  71  -1  73  -1  74  -1  90   1  91   1  92   1  93   1
M  END
> <Source_Id>
D04043

> <Synonyms>
Eritoran tetrasodium (USAN)
 E5564

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eritoran tetrasodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=N[C@@H]1[C@H](OP(=O)(O)O)O[C@@H](CO[C@H]2O[C@@H](COC)[C@H](OP(=O)([O-])[O-])[C@@H](OCC[C@H](CCCCCCC)OC)[C@@H]2N=C([O-])CCCCCCCCC\C=C/CCCCCC)[C@H](O)[C@H]1OC
CCCCCCCCC)[O-]

> <MMDid>
33395

> <Molecular_Formula>
C66H122N2Na4O19P2

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1400.770787

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  4 11  1  0
  6 12  1  0
  2 13  1  0
  8 13  1  0
  3 14  1  0
  9 14  2  0
 10 15  1  0
 13 16  2  0
 14 16  1  0
 15 17  1  1
 16 18  1  0
 17 18  2  0
 11 19  1  0
 12 19  1  0
 15 19  1  0
 17 20  1  0
M  END
> <Source_Id>
D04048

> <Synonyms>
Ropivacaine hydrochloride hydrate (JAN)
 Ropivacaine hydrochloride (USP)
 Anapeine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ropivacaine hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CCCN1CCCC[C@@H]1C(=Nc2c(C)cccc2C)O

> <MMDid>
33396

> <Molecular_Formula>
C17H29ClN2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.19175571

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  9  1  1  1
 10  2  1  1
  4 11  1  0
  6 11  2  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 13  1  0
  7 14  1  0
 10 15  1  0
  9 16  1  0
 15 16  1  0
  9 18  1  0
 17 18  2  0
 14 19  1  1
 15 20  1  1
 11 21  1  0
 17 22  1  0
  8 23  1  0
 14 23  1  0
 12 24  1  0
 19 24  2  0
 16 25  1  1
 17 25  1  0
 20 25  1  0
 10 26  1  0
 19 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 22 31  2  0
 22 32  1  0
 13 33  1  1
 18 33  1  0
M  CHG  2  27  -1  34   1
M  END
> <Source_Id>
D04049

> <Synonyms>
Ertapenem sodium (USAN)
 Invanz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ertapenem sodium (USAN)

> <Canonical_Smiles>
[Na+].C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@H](C3)C(=Nc4cccc(c4)C(=O)O)[O-]

> <MMDid>
33397

> <Molecular_Formula>
C22H24N3NaO7S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.123268

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  1 17  1  0
 14 17  1  0
  2 18  1  0
 15 18  2  0
  3 19  1  0
  4 20  1  0
 19 20  2  0
 10 21  2  0
 11 21  1  0
 16 21  1  0
 14 22  2  0
 15 22  1  0
 12 23  2  0
 13 24  2  0
 23 24  1  0
 25 16  1  1
 19 26  1  0
 22 27  1  0
 23 27  1  0
 26 27  2  0
 24 28  1  0
 17 29  2  0
 18 29  1  0
 26 30  1  0
 28 30  2  0
 25 31  1  0
 28 32  1  0
 31 33  2  0
 31 34  1  0
 25 35  1  0
 29 35  1  0
 20 36  1  0
 30 36  1  0
M  END
> <Source_Id>
D04050

> <Synonyms>
Ertiprotafib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ertiprotafib (USAN/INN)

> <Canonical_Smiles>
Cc1cc(cc(C)c1O[C@@H](Cc2ccccc2)C(=O)O)c3c4ccccc4c(Br)c5sc(C)c(C)c35

> <MMDid>
33398

> <Molecular_Formula>
C31H27BrO3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.0864286

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  4  1  0
  5  9  2  0
  5 10  2  0
  6 11  2  0
  6 12  2  0
  7 13  2  0
  7 14  2  0
  8 15  2  0
  8 16  2  0
  1 17  1  0
  5 17  1  0
  2 18  1  0
  6 18  1  0
  3 19  1  0
  7 19  1  0
  4 20  1  0
  8 20  1  0
M  END
> <Source_Id>
D04051

> <Synonyms>
Erythrityl tetranitrate (USAN)
 Eritrityl tetranitrate (INN)
 Cardilate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythrityl tetranitrate (USAN)

> <Canonical_Smiles>
O=N(=O)OC[C@H](ON(=O)=O)[C@@H](CON(=O)=O)ON(=O)=O

> <MMDid>
33399

> <Molecular_Formula>
C4H6N4O12

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.998226

$$$$

  SciTegic01210910592D

 72 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 53 54  2  0
 53 55  1  0
 54 56  1  0
 52 58  1  0
 55 59  2  0
 60 57  1  1
 56 61  2  0
 59 61  1  0
 60 62  1  0
 59 63  1  0
 58 64  2  0
 60 64  1  0
 58 65  1  0
 61 66  1  0
 62 67  2  0
 62 68  1  0
 63 69  2  0
 57 70  1  0
 63 70  1  0
M  END
> <Source_Id>
D04054

> <Synonyms>
Erythromycin salnacedin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin salnacedin (USAN)

> <Canonical_Smiles>
O.O.CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.CC(=N[C@H](CSC(=O)c4
ccccc4O)C(=O)O)O

> <MMDid>
33400

> <Molecular_Formula>
C49H84N2O20S

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1052.533819

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
  5 13  2  0
 11 13  1  0
  6 14  1  0
 11 14  1  0
  7 15  2  0
 13 15  1  0
 16 12  1  1
 15 16  1  0
 14 17  2  0
  8 18  2  0
 17 18  1  0
  1 19  1  0
  9 19  1  0
 12 19  1  0
 10 20  1  0
 16 20  1  0
 17 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D04055

> <Synonyms>
Esmirtazapine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esmirtazapine maleate (USAN)

> <Canonical_Smiles>
CN1CCN2[C@@H](C1)c3ccccc3Cc4cccnc24.OC(=O)\C=C/C(=O)O

> <MMDid>
33401

> <Molecular_Formula>
C21H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.168857

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  3  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  1
 18 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D04057

> <Synonyms>
Esoxybutynin chloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esoxybutynin chloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c2ccccc2

> <MMDid>
33402

> <Molecular_Formula>
C22H32ClNO3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.20707171

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  9  1  0
  8 10  1  0
  5 11  1  0
  6 13  2  0
  8 13  1  0
  7 14  2  0
 12 14  1  0
 13 14  1  0
  9 15  1  0
 10 15  1  0
 12 15  1  0
  2 17  1  0
 11 17  1  0
 16 17  2  0
M  END
> <Source_Id>
D04058

> <Synonyms>
Esproquin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esproquin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCS(=O)CCCN1CCc2ccccc2C1

> <MMDid>
33403

> <Molecular_Formula>
C14H22ClNOS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.11106271

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  1  0
  1 12  1  0
  3 13  1  0
 11 13  2  0
  4 14  2  0
 11 14  1  0
  6 15  2  0
 13 15  1  0
 16  9  1  1
 15 16  1  0
 17  5  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
  8 19  1  0
 20  2  1  1
 10 20  1  0
 18 20  1  0
 19 20  1  0
 12 21  2  0
 19 22  1  1
 12 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D04061

> <Synonyms>
Estradiol acetate (USAN)
 Femring (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol acetate (USAN)

> <Canonical_Smiles>
CC(=O)Oc1ccc2[C@@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@H]3CCc2c1

> <MMDid>
33404

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
  6 13  1  0
 14 15  1  0
  4 17  1  0
  5 17  1  0
  6 17  1  0
  7 18  1  0
 16 18  2  0
  8 19  2  0
 16 19  1  0
 10 20  2  0
 18 20  1  0
 21 14  1  1
 20 21  1  0
 22  9  1  1
 21 22  1  0
 23 11  1  1
 22 23  1  0
 12 24  1  0
 13 25  1  0
 26  1  1  1
 15 26  1  0
 23 26  1  0
 24 26  1  0
 19 27  1  0
 25 28  2  0
 24 29  1  1
 25 29  1  0
M  END
> <Source_Id>
D04063

> <Synonyms>
Estradiol cypionate (USP)
 Depo-estradiol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol cypionate (USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@H]2OC(=O)CCC5CCCC5

> <MMDid>
33405

> <Molecular_Formula>
C26H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.266445

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 14 15  1  0
  8 17  1  0
 16 17  2  0
  9 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
 20 14  1  1
 19 20  1  0
 21 10  1  1
 20 21  1  0
 22 12  1  1
 21 22  1  0
 13 23  1  0
  7 24  1  0
 25  2  1  1
 15 25  1  0
 22 25  1  0
 23 25  1  0
 18 26  1  0
 24 27  2  0
 23 28  1  1
 24 28  1  0
M  END
> <Source_Id>
D04064

> <Synonyms>
Estradiol enanthate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol enanthate (USAN)

> <Canonical_Smiles>
CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C

> <MMDid>
33406

> <Molecular_Formula>
C25H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.266445

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 18 19  1  0
 12 21  1  0
 20 21  2  0
 13 22  2  0
 20 22  1  0
 15 23  2  0
 21 23  1  0
 24 18  1  1
 23 24  1  0
 25 14  1  1
 24 25  1  0
 26 16  1  1
 25 26  1  0
 17 27  1  0
 11 28  1  0
 29  2  1  1
 19 29  1  0
 26 29  1  0
 27 29  1  0
 22 30  1  0
 28 31  2  0
 27 32  1  1
 28 32  1  0
M  END
> <Source_Id>
D04065

> <Synonyms>
Estradiol undecylate (USAN/INN)
 Delestrec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estradiol undecylate (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C

> <MMDid>
33407

> <Molecular_Formula>
C29H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.329045

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  5 17  2  0
 15 17  1  0
 18  8  1  1
 17 18  1  0
 19  4  1  1
 18 19  1  0
 20  6  1  1
 19 20  1  0
  7 21  1  0
 23  1  1  1
  9 23  1  0
 20 23  1  0
 21 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 22 26  1  0
 21 27  1  1
 22 28  2  0
 16 29  1  0
 22 29  1  0
M  END
> <Source_Id>
D04066

> <Synonyms>
Estramustine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estramustine (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@H]1CC[C@H]2O

> <MMDid>
33408

> <Molecular_Formula>
C23H31Cl2NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.16809942

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
 11  1  1  1
  6 11  1  0
  6 12  1  0
  7 12  1  0
  4 13  1  0
  8 14  1  0
  5 15  2  0
  9 16  1  0
 10 17  1  0
  7 18  1  0
 13 19  2  0
 15 19  1  0
 14 20  1  0
 16 20  1  0
 21 22  2  0
 13 23  1  0
 21 23  1  0
 14 24  2  0
 21 24  1  0
 19 25  1  0
 22 25  1  0
 20 26  2  0
 22 26  1  0
  8 27  1  0
  9 27  1  0
 17 27  1  0
 12 28  1  1
 10 29  1  0
 17 30  2  0
 23 31  2  0
 24 32  1  0
 25 33  2  0
 26 34  1  0
 27 35  1  1
  2 36  1  0
 15 36  1  0
 11 37  1  0
 18 37  1  0
 16 38  1  1
 18 38  1  1
M  END
> <Source_Id>
D04067

> <Synonyms>
Esorubicin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esorubicin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)C[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
33409

> <Molecular_Formula>
C27H30ClNO10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.15582671

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  4  3  0
  5  6  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 14  1  0
 13 14  2  0
  5 15  2  0
 13 15  1  0
  6 16  2  0
 14 16  1  0
 17  7  1  1
 16 17  1  0
 18  8  1  1
 19  2  1  1
 10 19  1  0
 18 19  1  0
  4 20  1  0
 11 20  1  0
 19 20  1  0
 12 21  1  0
 17 21  1  0
 18 21  1  0
 20 22  1  1
  3 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D04068

> <Synonyms>
Estrazinol hydrobromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estrazinol hydrobromide (USAN)

> <Canonical_Smiles>
Br.COc1ccc2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)N3CCc2c1

> <MMDid>
33410

> <Molecular_Formula>
C20H26BrNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.1146916

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
  1 15  1  0
  3 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  2  0
  4 18  2  0
 13 18  1  0
  6 19  2  0
 16 19  1  0
 20  7  1  1
 19 20  1  0
  5 21  2  0
 20 21  1  0
 22  8  1  1
 21 22  1  0
 23  2  1  1
 10 23  1  0
 22 23  1  0
 11 24  1  0
 17 24  1  0
 23 24  1  0
 15 25  2  0
 24 26  1  1
 12 27  1  0
 14 27  1  0
 15 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D04069

> <Synonyms>
Estrofurate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estrofurate (USAN/INN)

> <Canonical_Smiles>
CC(=O)Oc1ccc2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)c5cocc5)C3=CCc2c1

> <MMDid>
33411

> <Molecular_Formula>
C24H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.18311

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
  3 13  1  0
  4 13  1  0
 10 13  1  0
 12 14  1  0
M  END
> <Source_Id>
D04072

> <Synonyms>
Etafedrine hydrochloride (USAN)
 Nethamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etafedrine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(C)C(C)C(O)c1ccccc1

> <MMDid>
33412

> <Molecular_Formula>
C12H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.12334171

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 14 16  1  0
 15 17  2  0
  8 18  1  0
  8 19  1  0
  4 22  1  0
 20 22  2  0
 14 23  2  0
 15 23  1  0
 16 24  2  0
 17 24  1  0
  9 25  1  0
 10 26  2  0
 20 27  1  0
 23 27  1  0
 21 28  1  0
 27 28  2  0
 12 29  1  0
 25 29  2  0
 13 30  2  0
 25 30  1  0
 11 31  2  0
 26 31  1  0
 21 32  2  0
 22 32  1  0
 26 33  1  0
 24 34  1  0
 28 35  1  0
 33 36  2  0
 33 37  1  0
 18 38  1  0
 29 38  1  0
 19 39  1  0
 32 39  1  0
 30 40  1  0
 31 40  1  0
M  END
> <Source_Id>
D04074

> <Synonyms>
Etalocib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etalocib (USAN)

> <Canonical_Smiles>
CCCc1c(OCCCOc2cc(O)c(cc2CC)c3ccc(F)cc3)cccc1Oc4ccccc4C(=O)O

> <MMDid>
33413

> <Molecular_Formula>
C33H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.2261182

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  1  0
  5  6  1  0
  2  8  1  0
  6  8  2  0
  1  9  1  0
  7  9  2  0
  3 10  1  0
  5 10  1  0
  7 10  1  0
  7 11  1  0
  4 12  1  0
  6 13  1  0
 11 14  2  0
 11 15  2  0
M  END
> <Source_Id>
D04075

> <Synonyms>
Etanidazole (USAN/INN)
 Radinyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etanidazole (USAN/INN)

> <Canonical_Smiles>
OCCN=C(O)Cn1ccnc1N(=O)=O

> <MMDid>
33414

> <Molecular_Formula>
C7H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.070206

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 14 15  1  0
  2 18  1  0
 16 18  2  0
  8 19  2  0
  9 19  1  0
 16 19  1  0
 10 20  1  0
 17 20  2  0
 18 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 17 23  1  0
 22 23  2  0
  3 24  1  0
  4 24  1  0
 14 24  1  0
 22 24  1  0
  5 25  1  0
  6 25  1  0
 15 25  1  0
 23 25  1  0
  7 28  1  0
 21 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D04076

> <Synonyms>
Etarotene (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etarotene (USAN)

> <Canonical_Smiles>
CCS(=O)(=O)c1ccc(\C=C(/C)\c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1

> <MMDid>
33415

> <Molecular_Formula>
C25H32O2S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.212301

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 12  2  0
  9 12  1  0
  4 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 10 17  1  0
 13 17  1  0
 15 17  1  0
 11 18  1  0
 14 18  1  0
 15 18  1  0
 13 19  2  0
 14 20  2  0
 15 21  2  0
  2 22  1  0
 10 22  1  0
  3 23  1  0
 11 23  1  0
M  END
> <Source_Id>
D04077

> <Synonyms>
Eterobarb (USAN/INN)
 Antilon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eterobarb (USAN/INN)

> <Canonical_Smiles>
CCC1(C(=O)N(COC)C(=O)N(COC)C1=O)c2ccccc2

> <MMDid>
33416

> <Molecular_Formula>
C16H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.137223

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  4  5  2  0
  2  7  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  7 13  1  0
  8 13  1  0
 11 14  1  0
 12 15  1  0
 10 16  2  0
 10 17  1  0
 13 18  2  0
  6 19  1  0
  9 19  1  0
M  CHG  2  17  -1  20   1
M  END
> <Source_Id>
D04079

> <Synonyms>
Ethacrynate sodium (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethacrynate sodium (USP)

> <Canonical_Smiles>
[Na+].CCC(=C)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl

> <MMDid>
33417

> <Molecular_Formula>
C13H11Cl2NaO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.99321042

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  9  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  9 12  1  0
  4 13  1  0
  5 13  1  0
 12 13  1  0
 10 14  1  0
 12 15  2  0
  3 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D04080

> <Synonyms>
Ethamivan (USAN/INN)
 Vandid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethamivan (USAN/INN)

> <Canonical_Smiles>
CCN(CC)C(=O)c1ccc(OC)c(O)c1

> <MMDid>
33418

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 13 14  1  0
 10 15  2  0
 15 16  1  0
 10 17  1  0
 11 17  2  0
 11 18  1  0
 14 18  1  0
 15 18  1  0
 16 19  2  0
  2 20  1  0
 16 20  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <Source_Id>
D04085

> <Synonyms>
Ethonam nitrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethonam nitrate (USAN)

> <Canonical_Smiles>
CCOC(=O)c1cncn1C2CCCc3ccccc23.ON(=O)=O

> <MMDid>
33419

> <Molecular_Formula>
C16H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.132472

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  3 10  1  0
  9 10  2  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 13 16  1  0
 11 17  1  0
 14 18  1  0
 17 18  2  0
  2 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D04086

> <Synonyms>
Ethoxazene hydrochloride (USAN)
 Serenium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethoxazene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOc1ccc(cc1)N=Nc2ccc(N)cc2N

> <MMDid>
33420

> <Molecular_Formula>
C14H17ClN4O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.10908871

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 19 13  1  1
 15 19  1  0
 20 14  1  1
 16 20  1  0
 15 21  1  0
 16 21  1  0
 17 22  1  0
 18 22  1  0
  2 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
D04087

> <Synonyms>
Ethybenztropine (USAN)
 Etybenzatropine (INN)
 Panolid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethybenztropine (USAN)

> <Canonical_Smiles>
CCN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4

> <MMDid>
33421

> <Molecular_Formula>
C22H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.209264

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
M  END
> <Source_Id>
D04088

> <Synonyms>
Ethyl chloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl chloride (USP)

> <Canonical_Smiles>
CCCl

> <MMDid>
33422

> <Molecular_Formula>
C2H5Cl

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
64.00797771

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  8  1  0
  9 10  1  0
 11 14  2  0
 12 14  1  0
  9 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 10 17  2  0
 14 17  1  0
 13 18  2  0
 17 18  1  0
  2 19  1  0
  3 19  1  0
  4 19  1  0
 15 19  1  0
  5 20  1  0
  6 20  1  0
  7 20  1  0
 16 20  1  0
  8 23  1  0
 18 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source_Id>
D04089

> <Synonyms>
Ethyl dibunate (USAN/INN)
 Neodyne (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl dibunate (USAN/INN)

> <Canonical_Smiles>
CCOS(=O)(=O)c1cc(cc2cc(ccc12)C(C)(C)C)C(C)(C)C

> <MMDid>
33423

> <Molecular_Formula>
C20H28O3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.175916

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  4 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D04090

> <Synonyms>
Ethyl oleate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl oleate (NF)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC

> <MMDid>
33424

> <Molecular_Formula>
C20H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.28718

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8  9  2  0
  2 10  1  0
  7 10  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 11 12  1  0
 10 13  1  0
  8 14  1  0
 12 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D04092

> <Synonyms>
Etryptamine acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etryptamine acetate (USAN)

> <Canonical_Smiles>
CCC(N)Cc1c[nH]c2ccccc12.CC(=O)O

> <MMDid>
33425

> <Molecular_Formula>
C14H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.152478

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  3  0
  2 13  1  0
 12 13  2  0
  3 14  1  0
 12 14  1  0
  5 15  1  0
 13 15  1  0
  6 16  1  0
 15 16  2  0
 17  4  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19  1  1  1
  8 19  1  0
 18 19  1  0
  9 20  1  0
 10 20  1  0
 19 20  1  0
 11 21  1  0
 14 22  2  0
 20 23  1  1
M  END
> <Source_Id>
D04093

> <Synonyms>
Ethynerone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethynerone (USAN/INN)

> <Canonical_Smiles>
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)C#CCl

> <MMDid>
33426

> <Molecular_Formula>
C20H23ClO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.13865771

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8  9  1  0
  2 11  2  0
  3 11  1  0
  4 12  1  0
 10 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
 10 15  1  0
 14 15  2  0
 11 18  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 16 20  2  0
 15 21  1  0
 16 21  1  0
 16 22  1  0
 17 22  2  0
 17 23  1  0
  1 24  1  0
 17 24  1  0
  8 25  1  0
 18 25  1  0
  9 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D04094

> <Synonyms>
Etibendazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etibendazole (USAN/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(cc2[nH]1)C3(OCCO3)c4ccc(F)cc4)O

> <MMDid>
33427

> <Molecular_Formula>
C18H16FN3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.1124852

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
  4 13  1  0
 10 13  1  0
  5 14  1  0
 11 14  2  0
  7 15  1  0
 13 16  2  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
  8 19  1  0
 12 19  1  0
 15 19  1  0
 17 20  1  0
M  END
> <Source_Id>
D04095

> <Synonyms>
Etidocaine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etidocaine (USAN/INN)

> <Canonical_Smiles>
CCCN(CC)C(CC)C(=Nc1c(C)cccc1C)O

> <MMDid>
33428

> <Molecular_Formula>
C17H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.220163

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3 11  1  0
  6 11  1  0
  4 12  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 13 17  2  0
 16 17  1  0
  8 18  1  0
  9 18  1  0
 10 18  1  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
M  END
> <Source_Id>
D04096

> <Synonyms>
Etifenin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etifenin (USAN)

> <Canonical_Smiles>
CCc1cccc(CC)c1N=C(O)CN(CC(=O)O)CC(=O)O

> <MMDid>
33429

> <Molecular_Formula>
C16H22N2O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.152873

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  7  1  0
  5  7  1  0
  6  7  2  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  9 10  2  0
  8 11  1  0
  8 12  1  1
  9 13  1  0
 10 14  1  0
 11 15  2  0
  2 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D04097

> <Synonyms>
Etilevodopa (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etilevodopa (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)[C@H](N)Cc1ccc(O)c(O)c1

> <MMDid>
33430

> <Molecular_Formula>
C11H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.100109

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  3  0
  3  4  1  0
  5  6  1  0
  2 10  1  0
  7 11  1  0
 10 11  2  0
  8 13  3  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 12 15  1  0
  8 16  1  0
 12 16  1  0
  9 17  2  0
 10 17  1  0
  9 18  1  0
 11 18  1  0
  6 19  1  0
  7 19  1  0
M  END
> <Source_Id>
D04098

> <Synonyms>
Etintidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etintidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1nc[nH]c1CSCCNC(=NCC#C)NC#N

> <MMDid>
33431

> <Molecular_Formula>
C12H17ClN6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.09239271

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  5 13  1  0
 11 13  2  0
  7 14  1  0
 11 14  1  0
 15  6  1  1
 16  8  1  1
 15 16  1  0
 12 17  1  0
 18 15  1  1
 17 18  1  0
 19 20  1  0
 22  2  1  1
  9 22  1  0
 13 22  1  0
 18 22  1  0
 23  3  1  1
 12 23  1  0
 16 23  1  0
 10 24  1  0
 21 24  1  0
 23 24  1  0
 19 25  1  0
 19 26  1  0
 14 27  2  0
 17 28  1  1
 20 29  2  0
 21 30  2  0
  4 31  1  0
 21 31  1  0
 20 32  1  0
 24 32  1  1
M  END
> <Source_Id>
D04100

> <Synonyms>
Etiprednol dicloacetate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etiprednol dicloacetate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)[C@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)OC(=O)C(Cl)Cl

> <MMDid>
33432

> <Molecular_Formula>
C24H30Cl2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.14194542

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 14  2  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 17  2  0
 16 18  1  0
 13 19  3  0
 18 20  2  0
  2 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D04101

> <Synonyms>
Etocrylene (USAN)
 Etocrilene (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etocrylene (USAN)

> <Canonical_Smiles>
CCOC(=O)C(=C(c1ccccc1)c2ccccc2)C#N

> <MMDid>
33433

> <Molecular_Formula>
C18H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.110279

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  8  9  1  0
 10 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  2  0
 12 14  1  0
  6 15  2  0
  7 16  2  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 16 22  1  0
  8 23  1  0
 17 24  2  0
  9 25  1  0
 10 25  1  0
 11 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D04102

> <Synonyms>
Etofenamate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etofenamate (USAN/INN)

> <Canonical_Smiles>
OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <MMDid>
33434

> <Molecular_Formula>
C18H18F3NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.1187936

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  4 11  1  0
  8 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  8 13  1  0
M  END
> <Source_Id>
D04103

> <Synonyms>
Etoformin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoformin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCNC(=NCC)NC(=N)N

> <MMDid>
33435

> <Molecular_Formula>
C8H20ClN5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.14072271

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  3  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  3 14  2  0
 13 14  1  0
  6 15  1  0
 12 15  2  0
  7 16  1  0
 12 16  1  0
 17  9  1  1
 15 17  1  0
 18  8  1  1
 19 10  1  1
 18 19  1  0
 20 14  1  1
 17 20  1  0
 18 20  1  0
 21  4  1  1
 13 21  1  0
 19 21  1  0
  5 22  1  0
 11 22  1  0
 21 22  1  0
 16 23  2  0
 22 24  1  1
M  END
> <Source_Id>
D04104

> <Synonyms>
Etonogestrel (USAN/INN)
 Implanon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etonogestrel (USAN/INN)

> <Canonical_Smiles>
CC[C@]12CC(=C)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
33436

> <Molecular_Formula>
C22H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.20893

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  8 17  2  0
 15 17  1  0
  3 18  1  0
 16 20  1  0
 18 21  2  0
  9 22  1  0
 11 22  1  0
 12 22  1  0
 13 23  1  0
 14 23  1  0
 17 23  1  0
  4 24  1  0
 18 24  1  0
 19 24  1  0
 10 25  1  0
 19 25  1  0
 21 25  1  0
 19 26  2  0
M  END
> <Source_Id>
D04105

> <Synonyms>
Etoperidone hydrochloride (USAN)
 Etonin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoperidone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN1C(=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C1=O)CC

> <MMDid>
33437

> <Molecular_Formula>
C19H29Cl2N5O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.17491542

$$$$

  SciTegic01210910592D

 46 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 11  1  1  1
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
 13 14  1  0
 15  8  1  1
  6 16  1  0
  7 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  2  0
 20  9  1  1
 21 12  1  1
 13 21  1  0
 15 22  1  0
 21 22  1  0
 23 24  1  0
 14 25  1  0
 15 25  1  0
 18 26  2  0
 19 26  1  0
 20 27  1  0
 23 27  1  0
 22 28  1  1
 24 29  1  0
 23 30  1  1
 24 31  1  1
 28 32  2  0
  2 36  1  0
 18 36  1  0
  3 37  1  0
 19 37  1  0
  9 38  1  0
 11 38  1  0
  8 39  1  0
 28 39  1  0
 10 40  1  0
 16 40  1  0
 10 41  1  0
 17 41  1  0
 11 42  1  0
 27 42  1  1
 20 43  1  0
 29 43  1  0
 25 44  1  1
 29 44  1  1
 26 45  1  0
 33 46  1  0
 34 46  1  0
 35 46  2  0
 45 46  1  0
M  END
> <Source_Id>
D04107

> <Synonyms>
Etoposide phosphate (USAN)
 Etopophos preservative free (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoposide phosphate (USAN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OP(=O)(O)O)[C@@H]2[C@H]3[C@@H](COC3=O)[C@@H](O[C@H]4O[C@H]5CO[C@H](C)O[C@@H]5[C@@H](O)[C@@H]4O)c6cc7OCOc7cc26

> <MMDid>
33438

> <Molecular_Formula>
C29H33O16P

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.150627

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  7  8  2  0
  2  9  1  0
  6 10  1  0
  9 10  2  0
 10 11  1  0
  7 13  1  0
  8 14  1  0
 11 15  2  0
 12 16  2  0
  9 17  1  0
 12 17  1  0
 11 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D04108

> <Synonyms>
Etoprine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoprine (USAN)

> <Canonical_Smiles>
CCC1=C(C(=N)NC(=N)N1)c2ccc(Cl)c(Cl)c2

> <MMDid>
33439

> <Molecular_Formula>
C12H12Cl2N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.04390142

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 14 15  1  0
  2 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
 16 18  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D04110

> <Synonyms>
Etoxadrol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoxadrol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC1(OCC(O1)C2CCCCN2)c3ccccc3

> <MMDid>
33440

> <Molecular_Formula>
C16H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.14955671

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
  2 14  1  0
 10 14  1  0
 12 14  1  0
  7 15  1  0
  8 15  1  0
 13 15  1  0
 11 16  2  0
 12 17  2  0
  3 18  1  0
 11 18  1  0
 10 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D04111

> <Synonyms>
Etozolin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etozolin (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)\C=C\1/SC(N2CCCCC2)C(=O)N1C

> <MMDid>
33441

> <Molecular_Formula>
C13H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.119464

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  8 12  2  0
  3 13  2  0
  4 13  1  0
  9 13  1  0
  7 14  2  0
  8 14  1  0
 10 14  1  0
  5 15  2  0
  6 15  1  0
 11 17  2  0
 12 17  1  0
 16 18  2  0
 16 19  1  0
 16 21  1  0
  9 22  3  0
 10 23  3  0
 18 24  1  0
 15 25  1  0
 20 25  1  0
 18 26  1  0
 20 26  2  0
 19 27  2  0
 20 27  1  0
 17 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D04112

> <Synonyms>
Etravirine (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etravirine (JAN/USAN/INN)

> <Canonical_Smiles>
Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N

> <MMDid>
33442

> <Molecular_Formula>
C20H15BrN6O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.0490716

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  1 12  1  0
 10 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
  3 17  1  0
 11 17  1  0
  4 18  1  0
 12 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  2  0
 14 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D04116

> <Synonyms>
Eucatropine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eucatropine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2

> <MMDid>
33443

> <Molecular_Formula>
C17H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.16012171

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  4 17  1  0
 15 17  1  0
  7 18  1  0
 13 18  1  0
 17 18  1  0
 11 19  2  0
 12 19  1  0
 11 20  1  0
 14 20  2  0
  5 21  1  0
 12 21  2  0
  6 22  1  0
 19 22  1  0
 13 23  1  0
 20 24  1  0
 23 24  1  0
 14 25  1  0
 22 25  2  0
  9 26  1  0
 15 26  1  0
 23 26  1  0
 24 27  1  1
 10 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D04118

> <Synonyms>
Euprocin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Euprocin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCC1CN2CCC1CC2[C@@H](O)c3cnc4ccc(OCCC(C)C)cc4c3

> <MMDid>
33444

> <Molecular_Formula>
C24H36Cl2N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.21538342

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
  2 14  1  0
  8 15  1  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 17 18  1  0
 12 19  1  0
 14 19  1  0
 16 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D04120

> <Synonyms>
Exaprolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Exaprolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1ccccc1C2CCCCC2

> <MMDid>
33445

> <Molecular_Formula>
C18H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.19650671

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  2  0
 16 18  1  0
 17 19  1  0
  1 22  1  0
  2 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 16 25  1  0
 17 25  1  0
 14 26  1  0
 20 26  2  0
 22 26  1  0
 20 27  1  0
 21 27  1  0
 15 28  1  0
 27 28  2  0
 23 29  1  0
 24 29  1  0
 25 30  1  0
 31 29  1  1
 30 31  1  0
 21 32  1  0
 30 32  1  1
 18 33  1  0
 19 33  1  0
 31 33  1  0
  3 34  1  0
 28 34  1  0
M  END
> <Source_Id>
D04122

> <Synonyms>
Ezlopitant (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ezlopitant (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1CN[C@@H]2C3CCN(CC3)[C@H]2C(c4ccccc4)c5ccccc5)C(C)C

> <MMDid>
33446

> <Molecular_Formula>
C31H38N2O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.298413

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  5 10  1  0
  5 11  1  0
  7 11  2  0
  4 12  1  0
  6 12  2  0
  6 13  1  0
  9 13  2  0
 10 13  1  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
 11 15  1  0
 12 16  1  0
M  END
> <Source_Id>
D04124

> <Synonyms>
Fadolmidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fadolmidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Oc1ccc2CCC(Cc3cnc[nH]3)c2c1

> <MMDid>
33447

> <Molecular_Formula>
C13H15ClN2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.08729071

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  3 12  2  0
  9 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  4 15  2  0
 12 15  1  0
 11 16  1  0
 15 16  1  0
 13 17  1  0
 10 18  1  0
 16 18  2  0
 11 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D04125

> <Synonyms>
Famotine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Famotine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Clc1ccc(OCC2=NCCc3ccccc23)cc1

> <MMDid>
33448

> <Molecular_Formula>
C16H15Cl2NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.05306942

$$$$

  SciTegic01210910592D

 70 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  2  0
  7 15  1  0
  8 16  1  0
  1 22  1  0
  2 22  1  0
  3 23  1  0
  4 23  1  0
 24  5  1  1
 11 25  2  0
 12 25  1  0
 17 25  1  0
 18 26  1  0
 19 26  2  0
 13 27  2  0
 14 27  1  0
 28  9  1  1
 29 17  1  1
 30 18  1  1
 10 31  1  0
 20 32  1  0
 22 33  1  0
 23 34  1  0
 28 35  1  0
 29 36  1  0
 31 37  1  1
 33 38  1  0
 34 39  1  0
 30 40  1  0
 24 41  1  0
 42 43  2  0
 42 44  1  0
  6 45  1  0
 20 45  1  0
 19 46  1  0
 21 46  2  0
 15 47  1  0
 42 47  1  0
 21 48  1  0
 26 48  1  0
 24 49  1  0
 37 49  2  0
 28 50  1  0
 32 50  2  0
 29 51  1  0
 38 51  2  0
 30 52  1  0
 39 52  2  0
 33 53  1  1
 35 53  2  0
 34 54  1  1
 36 54  2  0
 16 55  1  0
 31 55  1  0
 40 55  1  0
 27 56  1  0
 32 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
 39 62  1  0
 40 63  2  0
 41 64  2  0
 41 65  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
M  END
> <Source_Id>
D04126

> <Synonyms>
Saralasin acetate (USAN)
 Sarenin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saralasin acetate (USAN)

> <Canonical_Smiles>
O.CNCC(=N[C@H](CCCNC(=N)N)C(=N[C@H](C(C)C)C(=N[C@H](Cc1ccc(O)cc1)C(=N[C@H](C(C)C)C(=N[C@H](Cc2cnc[nH]2)C(=O)N3CCC[C@@H]3C(=N[C@H](C)C(=O)O)O)O)O)O)O)O.CC(=O)O

> <MMDid>
33449

> <Molecular_Formula>
C44H71N13O13

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
13

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.529432

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  5  1  0
  5  6  2  0
  3  7  1  0
  4  7  1  0
M  END
> <Source_Id>
D04127

> <Synonyms>
Fampridine (USAN/INN)
 4-Aminopyridine
 Neurelan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fampridine (USAN/INN)

> <Canonical_Smiles>
N=C1C=CNC=C1

> <MMDid>
33450

> <Molecular_Formula>
C5H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.053098

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  4  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  2 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  2  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
 17 18  1  0
 12 19  1  0
 10 20  2  0
 16 20  1  0
 15 21  1  0
 16 21  1  0
 21 22  2  0
 14 23  1  0
 19 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 22 29  1  0
 24 30  2  0
 24 31  1  0
 13 34  1  0
 19 34  1  0
 13 35  1  0
 23 35  1  0
 20 36  1  0
 29 36  1  0
 32 36  2  0
 33 36  2  0
M  CHG  2  31  -1  37   1
M  END
> <Source_Id>
D04128

> <Synonyms>
Fandosentan potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fandosentan potassium (USAN)

> <Canonical_Smiles>
[K+].CCc1cc(cc2OCOc12)C3=C(N(c4ccccc4C(F)(F)F)S(=O)(=O)c5ccccc35)C(=O)[O-]

> <MMDid>
33451

> <Molecular_Formula>
C25H17F3KNO6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.0365765

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
 11 14  1  0
  9 15  2  0
 10 15  1  0
 13 16  2  0
 15 16  1  0
 12 18  1  0
 17 18  2  0
 16 19  1  0
 17 19  1  0
 13 20  1  0
 17 20  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D04129

> <Synonyms>
Fanetizole mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fanetizole mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.C(Cc1ccccc1)N=C2NC(=CS2)c3ccccc3

> <MMDid>
33452

> <Molecular_Formula>
C18H20N2O3S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.091535

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  5  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 14 15  1  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
D04130

> <Synonyms>
Fantridone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fantridone hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CN(C)CCCN1C(=O)c2ccccc2c3ccccc13

> <MMDid>
33453

> <Molecular_Formula>
C18H23ClN2O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.14480571

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  1  0
  8 11  1  0
 10 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  6 15  1  0
  7 15  1  0
 12 15  1  0
 12 16  2  0
 13 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D04131

> <Synonyms>
Farampator (USAN/INN)
 Org 24448

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Farampator (USAN/INN)

> <Canonical_Smiles>
O=C(N1CCCCC1)c2ccc3nonc3c2

> <MMDid>
33454

> <Molecular_Formula>
C12H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.100777

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 16 18  1  0
 17 19  2  0
 20 21  1  0
  1 23  1  0
 16 24  2  0
 17 24  1  0
 22 24  1  0
 10 25  2  0
 11 25  1  0
 12 26  2  0
 13 26  1  0
 18 27  2  0
 19 27  1  0
 14 28  2  0
 20 29  1  0
 23 29  2  0
 15 30  2  0
 28 30  1  0
 31 22  1  1
 25 32  1  0
 28 32  1  0
 26 33  1  0
 31 34  1  0
 30 35  1  0
 31 35  1  0
 29 36  1  0
 33 36  2  0
 32 37  2  0
 34 38  2  0
 34 39  1  0
 21 40  1  0
 27 40  1  0
 23 41  1  0
 33 41  1  0
M  END
> <Source_Id>
D04132

> <Synonyms>
Farglitazar (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Farglitazar (USAN/INN)

> <Canonical_Smiles>
Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccccc5

> <MMDid>
33455

> <Molecular_Formula>
C34H30N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.215473

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  9  2  0
  2 10  2  0
  7 10  1  0
  7 11  1  0
  8 11  2  0
  2 12  1  0
  6 12  1  1
  8 12  1  0
  1 13  1  0
  4 14  1  1
  5 15  1  1
  8 16  1  0
  3 17  1  0
  6 17  1  0
M  END
> <Source_Id>
D04134

> <Synonyms>
Fazarabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fazarabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=NC(=N)N=C2O

> <MMDid>
33456

> <Molecular_Formula>
C8H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.080771

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 16 21  1  0
 17 21  2  0
 15 22  1  0
 18 22  2  0
 18 23  1  0
 19 23  2  0
 18 24  1  0
 20 24  2  0
 17 25  1  0
 19 26  1  0
 20 27  1  0
  1 28  1  0
 12 28  1  0
  2 29  1  0
 19 29  1  0
  3 30  1  0
 20 30  1  0
 13 31  1  0
 14 31  1  0
M  END
> <Source_Id>
D04135

> <Synonyms>
Febantel (USAN/INN)
 Rintal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Febantel (USAN/INN)

> <Canonical_Smiles>
COCC(=Nc1cc(Sc2ccccc2)ccc1N=C(N=C(O)OC)N=C(O)OC)O

> <MMDid>
33457

> <Molecular_Formula>
C20H22N4O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.126007

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
 12 16  2  0
 13 16  1  0
  5 19  1  0
 16 19  1  0
 17 19  1  0
 18 19  1  0
 14 20  1  0
 17 20  2  0
  6 21  1  0
  7 21  1  0
 15 21  1  0
 17 22  1  0
 18 23  2  0
  8 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D04138

> <Synonyms>
Fenalamide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenalamide (USAN)

> <Canonical_Smiles>
CCOC(=O)C(CC)(C(=NCCN(CC)CC)O)c1ccccc1

> <MMDid>
33458

> <Molecular_Formula>
C19H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.225643

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
  6 12  1  0
  7 12  1  0
 11 12  1  0
M  END
> <Source_Id>
D04139

> <Synonyms>
Fenamole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenamole (USAN)

> <Canonical_Smiles>
N=C1N=NNN1c2ccccc2

> <MMDid>
33459

> <Molecular_Formula>
C7H7N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.070145

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 12 16  1  0
 14 16  2  0
 13 17  1  0
 14 17  1  0
 14 18  1  0
 15 18  2  0
 15 19  1  0
  1 20  1  0
 15 20  1  0
 10 21  1  0
 11 21  1  0
M  END
> <Source_Id>
D04140

> <Synonyms>
Fenbendazole (USP/INN)
 Panacur (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenbendazole (USP/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(Sc3ccccc3)cc2[nH]1)O

> <MMDid>
33460

> <Molecular_Formula>
C15H13N3O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.072848

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
  9 13  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 10 16  1  0
 11 16  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  1  0
M  END
> <Source_Id>
D04141

> <Synonyms>
Fencibutirol (USAN/INN)
 Verecolene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fencibutirol (USAN/INN)

> <Canonical_Smiles>
CCC(C(=O)O)C1(O)CCC(CC1)c2ccccc2

> <MMDid>
33461

> <Molecular_Formula>
C16H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.156895

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  9  2  0
  7  9  1  0
  5 10  1  0
  8 10  2  0
  8 11  1  0
  4 12  2  0
  9 12  1  0
  6 13  1  0
 11 13  2  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  2  0
 14 18  1  0
 12 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D04142

> <Synonyms>
Fenclofenac (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenclofenac (USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1ccccc1Oc2ccc(Cl)cc2Cl

> <MMDid>
33462

> <Molecular_Formula>
C14H10Cl2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.00070042

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
M  END
> <Source_Id>
D04143

> <Synonyms>
Fenclonine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenclonine (USAN/INN)

> <Canonical_Smiles>
NC(Cc1ccc(Cl)cc1)C(=O)O

> <MMDid>
33463

> <Molecular_Formula>
C9H10ClNO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.04000671

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  1  0
  9 11  1  0
  8 12  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
D04144

> <Synonyms>
Fenclorac (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenclorac (USAN/INN)

> <Canonical_Smiles>
OC(=O)C(Cl)c1ccc(C2CCCCC2)c(Cl)c1

> <MMDid>
33464

> <Molecular_Formula>
C14H16Cl2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.05273542

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  8  2  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
  8 17  1  0
 11 18  1  0
 14 18  2  0
  9 19  2  0
 16 19  1  0
 15 20  1  0
 19 20  1  0
 14 21  1  0
 12 22  1  0
 20 22  2  0
 15 23  2  0
 17 23  1  0
 13 24  1  0
 21 24  2  0
 21 25  1  0
 18 26  1  0
 22 26  1  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D04145

> <Synonyms>
Fendosal (USAN/INN)
 Alnovin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fendosal (USAN/INN)

> <Canonical_Smiles>
OC(=O)c1cc(ccc1O)n2c3CCc4ccccc4c3cc2c5ccccc5

> <MMDid>
33465

> <Molecular_Formula>
C25H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.136494

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  2 11  1  0
  7 12  2  0
  8 12  1  0
  3 13  1  0
 11 13  1  0
  9 14  1  0
 11 14  1  0
 10 15  2  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D04146

> <Synonyms>
Fenestrel (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenestrel (USAN)

> <Canonical_Smiles>
CCC1C(C)C(CC=C1c2ccccc2)C(=O)O

> <MMDid>
33466

> <Molecular_Formula>
C16H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.14633

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 13  1  0
 11 13  1  0
  7 14  2  0
  8 14  1  0
 11 14  1  0
 15 16  2  0
 15 17  1  0
  9 19  1  0
 13 19  1  0
 12 20  2  0
 16 20  1  0
  2 21  1  0
 16 21  1  0
 18 21  1  0
  3 22  1  0
 17 22  1  0
 18 22  1  0
 10 23  1  0
 12 23  1  0
 15 23  1  0
 17 24  2  0
 18 25  2  0
M  END
> <Source_Id>
D04147
DB01482

> <Synonyms>
Fenethylline hydrochloride (USAN)
Fenethylline

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fenethylline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(Cc1ccccc1)NCCn2cnc3N(C)C(=O)N(C)C(=O)c23

> <MMDid>
33467

> <Molecular_Formula>
C18H24ClN5O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.16185271

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  2  9  1  0
  7  9  1  0
  5 10  1  0
  7 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D04148

> <Synonyms>
Fenfluramine hydrochloride (USAN)
 Pondimin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenfluramine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCNC(C)Cc1cccc(c1)C(F)(F)F

> <MMDid>
33468

> <Molecular_Formula>
C12H17ClF3N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.10016131

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  2  0
  3 10  1  0
  8 12  1  0
 11 12  2  0
  6 13  2  0
 11 14  1  0
  7 15  2  0
 13 15  1  0
  9 16  1  0
 14 16  2  0
 13 17  1  0
 14 17  1  0
 12 18  1  0
 15 19  1  0
 10 20  1  0
 17 20  2  0
 16 21  1  0
M  END
> <Source_Id>
D04149

> <Synonyms>
Fengabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fengabine (USAN/INN)

> <Canonical_Smiles>
CCCC\N=C(\c1ccccc1Cl)/c2cc(Cl)ccc2O

> <MMDid>
33469

> <Molecular_Formula>
C17H17Cl2NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.06871942

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  9 13  2  0
  8 14  1  0
 14 10  1  1
  9 15  1  0
 12 15  2  0
 16 11  1  1
 15 16  1  0
 13 17  1  0
 10 18  1  0
 14 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D04150

> <Synonyms>
Fenisorex (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenisorex (USAN/INN)

> <Canonical_Smiles>
NC[C@@H]1Cc2ccc(F)cc2[C@@H](O1)c3ccccc3

> <MMDid>
33470

> <Molecular_Formula>
C16H16FNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.1215922

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  3  0
  7  9  1  0
  8 10  2  0
  1 12  1  0
  5 12  1  0
  3 13  1  0
  6 13  1  0
 11 13  2  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
  4 16  2  0
 11 16  1  0
 14 18  1  0
 17 19  2  0
 12 20  1  0
 17 20  1  0
 17 21  1  0
 20 22  1  0
 15 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D04151

> <Synonyms>
Fenleuton (USAN/INN)
 Lofrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenleuton (USAN/INN)

> <Canonical_Smiles>
CC(C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(=N)O

> <MMDid>
33471

> <Molecular_Formula>
C17H15FN2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.1066712

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  5  9  1  0
  8  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 10 14  1  0
  6 15  1  0
  7 15  1  0
M  END
> <Source_Id>
D04152

> <Synonyms>
Fenmetozole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenmetozole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Clc1ccc(OCC2=NCCN2)cc1Cl

> <MMDid>
33472

> <Molecular_Formula>
C10H11Cl3N2O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.99369613

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
  8 12  1  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D04153

> <Synonyms>
Fenmetramide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenmetramide (USAN/INN)

> <Canonical_Smiles>
CC1N=C(O)COC1c2ccccc2

> <MMDid>
33473

> <Molecular_Formula>
C11H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.094629

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  7  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 12  1  0
  8 13  1  0
 11 13  2  0
  9 14  2  0
 10 14  1  0
 10 15  2  0
 11 15  1  0
  1 16  1  0
  6 16  1  0
 10 16  1  0
  9 17  1  0
 11 18  1  0
M  END
> <Source_Id>
D04155

> <Synonyms>
Fenobam (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenobam (USAN)

> <Canonical_Smiles>
O.CN1CC(=NC1=NC(=Nc2cccc(Cl)c2)O)O

> <MMDid>
33474

> <Molecular_Formula>
C11H13ClN4O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.06761871

$$$$

  SciTegic01210910592D

 69 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  6 13  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  2  0
 13 20  1  0
 18 21  1  0
 19 22  1  0
 14 24  2  0
 15 24  1  0
 16 25  2  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 24 27  1  0
 25 27  1  0
 26 27  1  0
 20 28  1  0
 23 28  2  0
 21 29  1  0
 22 29  1  0
 23 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
 35 42  1  0
 38 43  1  0
 39 44  2  0
 40 45  1  0
 41 46  2  0
 42 49  1  0
 47 50  1  0
 48 51  1  0
 43 53  2  0
 44 53  1  0
 45 54  2  0
 46 54  1  0
 47 55  1  0
 48 55  1  0
 53 56  1  0
 54 56  1  0
 55 56  1  0
 49 57  1  0
 52 57  2  0
 50 58  1  0
 51 58  1  0
 52 58  1  0
 59 63  1  0
 60 63  1  0
 61 63  2  0
 62 63  2  0
 64 68  1  0
 65 68  1  0
 66 68  2  0
 67 68  2  0
M  END
> <Source_Id>
D04156

> <Synonyms>
Fenoctimine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenoctimine sulfate (USAN)

> <Canonical_Smiles>
O.CCCCCCCC\N=C/N1CCC(CC1)C(c2ccccc2)c3ccccc3.CCCCCCCC\N=C/N4CCC(CC4)C(c5ccccc5)c6ccccc6.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
33475

> <Molecular_Formula>
C54H82N4O9S2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.552323

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1 11  1  0
  6 11  1  0
  2 12  2  0
  3 12  1  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  2  0
  5 14  1  0
  7 15  1  0
  9 15  2  0
  8 16  2  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 10 18  1  0
 11 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
M  END
> <Source_Id>
D04157
DB01288

> <Synonyms>
Fenoterol (USAN/INN)
Fenoterol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fenoterol (USAN/INN)

> <Canonical_Smiles>
CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2

> <MMDid>
33476

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 13 16  1  0
  1 18  1  0
 13 18  1  0
 17 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
 17 20  2  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D04158

> <Synonyms>
Fenpipalone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenpipalone (USAN/INN)

> <Canonical_Smiles>
CN1CC(CCN2CCC(=CC2)c3ccccc3)OC1=O

> <MMDid>
33477

> <Molecular_Formula>
C17H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.168128

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3 10  2  0
  4 10  1  0
  7 10  1  0
  5 11  2  0
  6 11  1  0
 12 13  2  0
 12 14  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 11 17  1  0
  9 18  2  0
 12 18  1  0
  9 19  1  0
 13 19  1  0
 15 20  2  0
 16 20  1  0
  7 21  1  0
 13 21  1  0
 15 21  1  0
  8 22  1  0
 14 22  1  0
 15 22  1  0
 14 23  2  0
M  END
> <Source_Id>
D04159

> <Synonyms>
Fenprinast hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenprinast hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CC1(C)CN2C(=O)c3nc[nH]c3N(Cc4ccc(Cl)cc4)C2=N1

> <MMDid>
33478

> <Molecular_Formula>
C16H19Cl2N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.09158042

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  2  0
  3  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  2  0
 13 17  1  0
 16 17  1  0
  9 18  2  0
 10 18  1  0
 19 11  1  1
 14 20  1  0
 19 20  1  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 20 22  1  0
 12 23  1  0
 17 24  1  1
 21 25  1  1
 22 26  1  1
 23 27  2  0
  1 28  1  0
 23 28  1  0
 16 29  1  0
 18 29  1  0
M  END
> <Source_Id>
D04160

> <Synonyms>
Fenprostalene (USAN/INN)
 Synchrocept B (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenprostalene (USAN/INN)

> <Canonical_Smiles>
COC(=O)CCC=C=CC[C@@H]1[C@H](O)C[C@H](O)C1\C=C\[C@H](O)COc2ccccc2

> <MMDid>
33479

> <Molecular_Formula>
C23H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.20424

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 17  1  0
 13 17  1  0
 13 18  1  0
 14 18  2  0
 14 19  1  0
 12 22  1  0
 16 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D04161

> <Synonyms>
Fenquizone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenquizone (USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1cc2C(=NC(Nc2cc1Cl)c3ccccc3)O

> <MMDid>
33480

> <Molecular_Formula>
C14H12ClN3O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.02879071

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 12 14  1  0
 13 15  2  0
 11 16  2  0
  7 17  1  0
  1 19  1  0
  8 19  2  0
 11 19  1  0
  2 20  1  0
  9 20  1  0
 18 20  2  0
  3 21  1  0
 10 21  1  0
 12 22  2  0
 13 22  1  0
 14 23  2  0
 15 23  1  0
 16 24  1  0
 21 24  2  0
 18 25  1  0
  4 26  1  0
  5 26  1  0
 17 26  1  0
 24 26  1  0
 22 27  1  0
 25 27  1  0
 23 28  1  0
 25 29  2  0
M  END
> <Source_Id>
D04162
DB03922
DB05076

> <Synonyms>
Fenretinide (USAN/INN)
N-(4-Hydroxyphenyl)All-Trans Retinamide
Fenretinide

> <Source>
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Fenretinide (USAN/INN)

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C(=O)Nc1ccc(O)cc1)/C)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
33481

> <Molecular_Formula>
C26H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.251129

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  4 13  2  0
  5 13  1  0
  6 13  1  0
  7 15  1  0
  8 15  1  0
 12 15  1  0
 12 16  1  0
 14 16  2  0
  9 17  1  0
 10 17  1  0
 11 17  1  0
 14 18  1  0
 14 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D04163

> <Synonyms>
Fenspiride hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenspiride hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1=NCC2(CCN(CCc3ccccc3)CC2)O1

> <MMDid>
33482

> <Molecular_Formula>
C15H21ClN2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.12915571

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
M  END
> <Source_Id>
D04164

> <Synonyms>
Fenticlor (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenticlor (USAN/INN)

> <Canonical_Smiles>
Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O

> <MMDid>
33483

> <Molecular_Formula>
C12H8Cl2O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.96220642

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  9 11  1  0
 10 11  1  0
  7 13  1  0
 12 13  2  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
M  END
> <Source_Id>
D04165

> <Synonyms>
Fenyripol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenyripol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(CNc1ncccn1)c2ccccc2

> <MMDid>
33484

> <Molecular_Formula>
C12H14ClN3O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.08253971

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D04172

> <Synonyms>
Ferrous sulfate, dried (USP)
 Ferrous sulfate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ferrous sulfate, dried (USP)

> <Canonical_Smiles>
O.[Fe+2].[O-]S(=O)(=O)[O-]

> <MMDid>
33485

> <Molecular_Formula>
FeH2O5S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.9019108

$$$$

  SciTegic01210910592D

 87 91  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  7 19  1  0
  8 20  1  0
  2 30  1  0
  3 30  1  0
 21 30  1  0
 13 31  2  0
 14 31  1  0
 22 31  1  0
 23 32  1  0
 25 32  2  0
 24 33  1  0
 26 33  2  0
 15 34  2  0
 16 34  1  0
  9 35  2  0
 32 35  1  0
 10 36  2  0
 35 36  1  0
 17 37  1  0
 38 11  1  1
 39 21  1  1
 40 22  1  1
 41 23  1  1
 42 24  1  1
 43 28  1  1
 12 44  1  0
 18 45  1  0
 27 46  1  0
 40 47  1  0
 37 48  1  1
 39 49  1  0
 41 50  1  0
 42 51  1  0
 43 52  1  0
 44 53  1  1
 38 54  1  0
 55 56  2  0
 55 57  1  0
 26 58  1  0
 29 58  2  0
  4 59  1  0
 53 59  2  0
 19 60  1  0
 55 60  1  0
 25 61  1  0
 36 61  1  0
 27 62  1  0
 47 62  2  0
 29 63  1  0
 33 63  1  0
 37 64  1  0
 45 64  2  0
 39 65  1  0
 46 65  2  0
 38 66  1  0
 49 66  2  0
 40 67  1  0
 52 67  2  0
 41 68  1  0
 51 68  2  0
 42 69  1  0
 48 69  2  0
 43 70  1  0
 50 70  2  0
 20 71  1  0
 44 71  1  0
 54 71  1  0
 28 72  1  0
 34 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  1  0
 48 77  1  0
 49 78  1  0
 50 79  1  0
 51 80  1  0
 52 81  1  0
 53 82  1  0
 54 83  2  0
 84 85  1  0
 85 86  2  0
 85 87  1  0
M  END
> <Source_Id>
D04174

> <Synonyms>
Fertirelin acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fertirelin acetate (USAN)

> <Canonical_Smiles>
CCN=C(O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N=C(O)[C@@H](CC(C)C)N=C(O)CN=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc3c[nH]c4ccccc34)N=C(O)[C@@H](Cc5cnc[nH]5)N=C(O)[C@H]6CCC(=N6)O.CC(=O)O

> <MMDid>
33486

> <Molecular_Formula>
C57H80N16O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1212.603994

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  2  0
  1  6  1  0
  2  7  2  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 27 28  1  0
 13 30  2  0
 14 30  1  0
 15 31  2  0
 16 31  1  0
 17 32  2  0
 18 32  1  0
 19 33  2  0
 20 33  1  0
 21 35  1  0
 22 35  1  0
 30 35  1  0
 34 35  1  0
 23 36  1  0
 29 36  1  0
 31 36  1  0
 32 36  1  0
 29 37  3  0
 24 38  1  0
 25 38  1  0
 26 38  1  0
 34 39  2  0
 27 40  1  0
 33 40  1  0
 28 41  1  0
 34 41  1  0
M  END
> <Source_Id>
D04178

> <Synonyms>
Fetoxylate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fetoxylate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C(OCCOc1ccccc1)C2(CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC2)c5ccccc5

> <MMDid>
33487

> <Molecular_Formula>
C36H37ClN2O3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.24927071

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 16 19  2  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
 20 21  2  0
  1 22  1  0
  2 22  1  0
 14 22  1  0
 15 23  1  0
 16 23  1  0
 21 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D04179

> <Synonyms>
Fezolamine fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fezolamine fumarate (USAN)

> <Canonical_Smiles>
CN(C)CCCn1cc(c2ccccc2)c(n1)c3ccccc3.OC(=O)\C=C\C(=O)O

> <MMDid>
33488

> <Molecular_Formula>
C24H27N3O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.200157

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  2  1  1
  4  6  1  0
  5  6  1  0
  3  7  1  0
  5  8  1  0
  5 10  1  1
  3 11  1  0
  7 12  2  0
  7 13  1  0
  9 13  2  0
  1 14  1  0
  8 14  1  1
  9 14  1  0
  2 15  1  0
  6 16  1  1
  9 17  1  0
  4 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D04180

> <Synonyms>
Fiacitabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fiacitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@H](F)[C@H]1O)N2C=C(I)C(=N)N=C2O

> <MMDid>
33489

> <Molecular_Formula>
C9H11FIN3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.9778282

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  2  1  1
  4  6  1  0
  5  6  1  0
  3  7  1  0
  5  8  1  0
  5 10  1  1
  3 11  1  0
  7 12  2  0
  9 12  1  0
  1 13  1  0
  8 13  1  1
  9 13  1  0
  2 14  1  0
  6 15  1  1
  7 16  1  0
  9 17  2  0
  4 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D04181

> <Synonyms>
Fialuridine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fialuridine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@H](F)[C@H]1O)N2C=C(I)C(=NC2=O)O

> <MMDid>
33490

> <Molecular_Formula>
C9H10FIN2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.9618442

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  6 13  1  0
 11 13  2  0
  4 14  1  0
 10 14  2  0
  5 15  2  0
 10 15  1  0
  7 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 19 21  2  0
 20 21  1  0
 13 22  1  0
 14 23  1  0
 19 24  1  0
 20 25  2  0
 19 26  1  0
 20 27  1  0
 22 28  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
 24 31  2  0
 25 31  1  0
  1 32  1  0
  9 32  1  0
 23 32  1  0
  2 33  1  0
 12 33  1  0
 21 33  1  0
 16 34  1  0
 18 35  2  0
 18 36  1  0
 15 37  1  0
 24 37  1  0
 17 38  1  0
 25 38  1  0
M  END
> <Source_Id>
D04183

> <Synonyms>
Fidexaban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fidexaban (USAN/INN)

> <Canonical_Smiles>
CN(CC(=O)O)c1c(F)c(Oc2cccc(c2)C3=NCCN3C)nc(Oc4cc(ccc4O)C(=N)N)c1F

> <MMDid>
33491

> <Molecular_Formula>
C25H24F2N6O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.1776254

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  4  9  2  0
  7 10  2  0
  7 11  1  0
  5 12  1  0
  6 13  1  0
  8 18  2  0
  9 18  1  0
 19 15  1  1
 17 19  1  0
 20 16  1  1
 19 20  1  0
 14 21  2  0
 18 21  1  0
 10 22  1  0
 11 23  2  0
 20 24  1  0
 22 24  2  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 14 31  1  0
 28 31  2  0
 21 32  1  0
 26 32  2  0
 25 33  1  0
 30 33  2  0
 12 34  1  0
 15 34  1  0
 16 34  1  0
 13 35  1  0
 29 35  1  0
 30 35  1  0
 29 36  2  0
 30 37  1  0
  1 38  1  0
 22 38  1  0
 17 39  1  0
 23 39  1  0
 27 40  1  0
 28 40  1  0
M  END
> <Source_Id>
D04184

> <Synonyms>
Fiduxosin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fiduxosin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cccc2OC[C@@H]3CN(CCCCN4C(=Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)O)C[C@@H]3c12

> <MMDid>
33492

> <Molecular_Formula>
C30H30ClN5O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.17070371

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 10  1  0
  7 11  1  0
  9 11  2  0
 10 11  1  0
  5 12  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 13 14  2  0
 15 16  2  0
 10 17  2  0
 15 18  1  0
  2 19  1  0
 13 19  1  0
 12 20  1  0
 14 20  1  0
 15 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D04185

> <Synonyms>
Filaminast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Filaminast (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)\C(=N\OC(=N)O)\C

> <MMDid>
33493

> <Molecular_Formula>
C15H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.142308

$$$$

  SciTegic01210910592D

 46 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  9 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 11 16  1  0
  2 23  1  0
 14 23  2  0
 24  3  1  1
 17 25  1  0
 18 25  1  0
 17 26  1  0
 19 26  1  0
 18 27  1  0
 20 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 22 29  1  0
 15 30  1  0
 24 30  1  0
 16 31  1  0
 21 32  1  0
 23 32  1  0
 22 33  1  0
 31 34  1  0
 33 34  1  0
 34 35  1  1
 25 36  1  1
 26 37  1  1
 27 38  1  1
 28 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 32 43  1  1
 33 44  1  1
 35 45  2  0
 24 46  1  0
 35 46  1  0
M  END
> <Source_Id>
D04186

> <Synonyms>
Filipin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Filipin (USAN)

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H]1[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)\C(=C\C=C\C=C\C=C\C=C\[C@@H](O)[C@H](C)OC1=O)\C

> <MMDid>
33494

> <Molecular_Formula>
C35H58O11

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.397915

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  8 17  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
 16 22  1  0
M  END
> <Source_Id>
D04187

> <Synonyms>
Fingolimod hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fingolimod hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1

> <MMDid>
33495

> <Molecular_Formula>
C19H34ClNO2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.22780671

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  2 10  1  0
  6 15  2  0
  7 15  1  0
 13 16  1  0
 14 16  1  0
  8 17  1  0
 11 17  2  0
  9 18  1  0
 12 19  1  0
 18 19  1  0
 12 20  2  0
 15 20  1  0
 11 21  1  0
 18 21  2  0
 10 22  1  0
 13 22  1  0
 16 23  1  0
 19 24  2  0
 14 25  1  0
 17 25  1  0
 20 26  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 29 32  1  0
 30 33  2  0
 30 34  1  0
M  END
> <Source_Id>
D04188

> <Synonyms>
Flavodilol maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flavodilol maleate (USAN)

> <Canonical_Smiles>
CCCNCC(O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3.OC(=O)\C=C/C(=O)O

> <MMDid>
33496

> <Molecular_Formula>
C25H27NO8

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.173669

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
 10 11  1  0
  2 13  2  0
  3 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 17 18  1  0
 10 19  1  0
 14 19  1  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 12 22  1  0
 18 23  2  0
 19 24  1  0
M  END
> <Source_Id>
D04189

> <Synonyms>
Flazalone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flazalone (USAN)

> <Canonical_Smiles>
CN1CCC(O)(C(C1)C(=O)c2ccc(F)cc2)c3ccc(F)cc3

> <MMDid>
33497

> <Molecular_Formula>
C19H19F2NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.1383854

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 10  1  0
  5 11  2  0
  6 12  2  0
 11 12  1  0
 11 13  1  0
  1 15  1  0
  2 15  1  0
  9 15  1  0
 12 16  1  0
 14 17  2  0
  9 18  1  0
 14 18  1  0
  7 19  1  0
 15 19  1  0
 10 20  1  0
 13 21  2  0
 14 22  1  0
  8 23  1  0
 13 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D04190

> <Synonyms>
Flestolol sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flestolol sulfate (USAN)

> <Canonical_Smiles>
CC(C)(CNC(=N)O)NCC(O)COC(=O)c1ccccc1F.OS(=O)(=O)O

> <MMDid>
33498

> <Molecular_Formula>
C15H24FN3O8S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.1268162

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 11  1  0
  9 11  2  0
  3 12  2  0
  9 13  1  0
  4 14  2  0
 12 14  1  0
  6 15  1  0
 13 15  2  0
 12 16  1  0
 13 16  1  0
 10 17  1  0
 11 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  0
  7 23  1  0
 16 23  2  0
  8 24  1  0
 10 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D04191

> <Synonyms>
Fletazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fletazepam (USAN/INN)

> <Canonical_Smiles>
Fc1ccccc1C2=NCCN(CC(F)(F)F)c3ccc(Cl)cc23

> <MMDid>
33499

> <Molecular_Formula>
C17H13ClF4N2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.07033851

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  7 11  1  0
  6 12  1  0
 10 12  2  0
  5 13  1  0
 11 13  2  0
 10 15  1  0
 11 15  1  0
 14 15  1  0
  8 16  1  0
  9 17  1  0
 15 18  1  1
 16 19  1  0
 16 20  1  0
 16 21  1  0
 12 22  1  0
 14 22  2  0
 14 23  1  0
  1 24  1  0
 13 24  1  0
M  END
> <Source_Id>
D04192

> <Synonyms>
Flindokalner (USAN/INN)
 Maxipost (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flindokalner (USAN/INN)

> <Canonical_Smiles>
COc1ccc(Cl)cc1[C@@]2(F)C(=Nc3cc(ccc23)C(F)(F)F)O

> <MMDid>
33500

> <Molecular_Formula>
C16H10ClF4NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.03361951

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  2  0
 10 20  2  0
 19 20  1  0
 17 21  2  0
 18 22  2  0
 19 23  1  0
 21 23  1  0
 22 23  1  0
 21 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 11 30  1  0
 13 30  1  0
 14 30  1  0
 12 31  1  0
 17 31  1  0
 18 31  1  0
 24 32  2  0
 25 33  2  0
 15 34  1  0
 16 34  1  0
  5 35  1  0
 24 35  1  0
  6 36  1  0
 25 36  1  0
M  END
> <Source_Id>
D04193

> <Synonyms>
Flordipine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flordipine (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(=C(C1c3ccccc3C(F)(F)F)C(=O)OCC)C

> <MMDid>
33501

> <Molecular_Formula>
C26H33F3N2O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.2341576

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  9  6  1  1
  7 10  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
  9 16  1  0
 12 16  2  0
 10 17  1  1
 12 18  1  0
  1 21  1  0
  8 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D04194

> <Synonyms>
Florfenicol (USAN/INN)
 Nuflor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Florfenicol (USAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)[C@H](O)[C@H](CF)N=C(O)C(Cl)Cl

> <MMDid>
33502

> <Molecular_Formula>
C12H14Cl2FNO4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.00046362

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  7  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  8  9  2  0
  6 10  2  0
  8 11  1  0
 10 11  1  0
  7 12  1  0
  1 13  1  0
  6 13  1  0
  9 13  1  0
 11 14  2  0
  2 16  1  0
 10 16  1  0
 15 16  2  0
M  END
> <Source_Id>
D04195

> <Synonyms>
Flosequinan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flosequinan (USAN/INN)

> <Canonical_Smiles>
CN1C=C(C(=O)c2ccc(F)cc12)S(=O)C

> <MMDid>
33503

> <Molecular_Formula>
C11H10FNO2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.0416282

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  END
> <Source_Id>
D04196

> <Synonyms>
Floxacillin (USAN)
 Flucloxacillin (INN)
 Floxapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Floxacillin (USAN)

> <Canonical_Smiles>
Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4c(F)cccc4Cl

> <MMDid>
33504

> <Molecular_Formula>
C19H17ClFN3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.05614891

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  1  5  1  0
  6  3  1  1
  5  6  1  0
  1  7  1  0
  4  8  1  0
  4 10  1  0
  8 11  2  0
  9 11  1  0
  2 12  1  0
  7 12  1  1
  9 12  1  0
  3 13  1  0
  5 14  1  1
  8 15  1  0
  9 16  2  0
  6 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D04197

> <Synonyms>
Floxuridine (USP/INN)
 FUDR (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Floxuridine (USP/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=C(F)C(=NC2=O)O

> <MMDid>
33505

> <Molecular_Formula>
C9H11FN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.0652012

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  9 15  2  0
  7 16  1  0
  9 16  1  0
 17  6  1  1
 18 10  1  1
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21 10  1  1
 22  3  1  1
  8 22  1  0
 15 22  1  0
 23  4  1  1
 11 23  1  0
 18 23  1  0
 17 24  1  0
 19 24  1  0
 22 24  1  0
 25 20  1  1
 21 25  1  0
 23 25  1  0
 24 26  1  1
 13 27  2  0
 25 27  1  0
 14 28  2  0
 16 29  2  0
 19 30  1  1
 20 31  2  0
 12 32  1  0
 14 32  1  0
 13 33  1  0
 21 33  1  0
M  END
> <Source_Id>
D04198

> <Synonyms>
Fluazacort (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluazacort (USAN/INN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C

> <MMDid>
33506

> <Molecular_Formula>
C25H30FNO6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.2057172

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 11  1  0
 10 11  2  0
  7 12  2  0
 10 12  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
  3 18  1  0
  8 18  1  0
  9 19  1  0
 12 19  1  0
 13 19  1  0
 13 20  2  0
  4 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D04199

> <Synonyms>
Flubanilate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flubanilate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F

> <MMDid>
33507

> <Molecular_Formula>
C14H20ClF3N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.11654031

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  2  9  2  0
  3  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
 10 14  1  0
 11 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  1  0
 15 19  1  0
 15 20  1  0
 16 20  2  0
 14 21  2  0
 16 22  1  0
  1 23  1  0
 16 23  1  0
M  END
> <Source_Id>
D04200

> <Synonyms>
Flubendazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flubendazole (USAN/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(cc2[nH]1)C(=O)c3ccc(F)cc3)O

> <MMDid>
33508

> <Molecular_Formula>
C16H12FN3O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.0862702

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5 12  1  0
  7 12  1  0
 13  9  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  6 21  1  0
 15 21  1  0
 22  4  1  1
 10 22  1  0
 13 22  1  0
 14 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 17 25  1  1
 23 26  1  1
 16 27  1  1
 11 28  1  0
 12 29  2  0
 18 30  2  0
 19 31  1  0
 20 31  1  0
 20 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D04201

> <Synonyms>
Flucloronide (USAN)
 Fluclorolone acetonide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flucloronide (USAN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@H](Cl)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
33509

> <Molecular_Formula>
C24H29Cl2FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.13760862

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  3  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  3 11  3  0
  6 12  2  0
  5 13  1  0
  6 13  1  0
M  END
> <Source_Id>
D04202

> <Synonyms>
Flucrylate (USAN/INN)
 Flucrilate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flucrylate (USAN/INN)

> <Canonical_Smiles>
CC(OC(=O)C(=C)C#N)C(F)(F)F

> <MMDid>
33510

> <Molecular_Formula>
C7H6F3NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.0350636

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  4  2  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  9 10  2  0
  2 17  2  0
  3 17  1  0
  1 18  1  0
 15 18  1  0
  4 19  1  0
 11 19  2  0
  5 20  1  0
 12 20  2  0
  6 21  2  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 18 23  2  0
 12 24  1  0
 22 24  2  0
 13 25  1  0
 17 25  1  0
 14 26  1  0
 22 26  1  0
 19 27  1  0
 20 28  1  0
 23 29  1  0
 24 30  1  0
 21 31  1  0
  9 32  1  0
 13 32  1  0
 16 32  2  0
 10 33  1  0
 14 33  1  0
 16 33  1  0
 25 34  2  0
 15 35  1  0
 26 35  1  0
M  CHG  2  32   1  36  -1
M  END
> <Source_Id>
D04204

> <Synonyms>
Fludazonium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludazonium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].Fc1ccc(cc1)C(=O)C[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c4ccc(Cl)cc4Cl)c2

> <MMDid>
33511

> <Molecular_Formula>
C26H20Cl5FN2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.99514475

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  7 15  1  0
  2 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D04205

> <Synonyms>
Fludorex (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludorex (USAN)

> <Canonical_Smiles>
CNCC(OC)c1cccc(c1)C(F)(F)F

> <MMDid>
33512

> <Molecular_Formula>
C11H14F3NO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.1027486

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  1  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  1  0
  8 11  2  0
 10 11  1  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  7 14  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
  9 17  2  0
 15 18  2  0
 15 19  1  0
  9 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D04206

> <Synonyms>
Flufenisal (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flufenisal (USAN/INN)

> <Canonical_Smiles>
CC(=O)Oc1ccc(cc1C(=O)O)c2ccc(F)cc2

> <MMDid>
33513

> <Molecular_Formula>
C15H11FO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.0641382

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
  7 11  1  0
  2 14  1  0
 12 14  2  0
  3 15  1  0
 13 15  2  0
  6 16  1  0
  7 16  1  0
 12 17  1  0
 13 18  1  0
  5 19  1  0
 18 19  2  0
  4 20  1  0
 17 20  2  0
 14 23  1  0
 15 24  1  0
 18 25  1  0
 21 25  2  0
 17 26  1  0
 22 26  2  0
  8 27  1  0
 10 27  1  0
 11 27  1  0
  9 28  1  0
 19 28  1  0
 21 28  1  0
 16 29  1  0
 20 29  1  0
 22 29  1  0
 21 30  1  0
 22 31  1  0
M  END
> <Source_Id>
D04207

> <Synonyms>
Flumeridone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumeridone (USAN/INN)

> <Canonical_Smiles>
Oc1nc2cc(F)ccc2n1CCCN3CCC(CC3)n4c(O)nc5cc(Cl)ccc45

> <MMDid>
33514

> <Molecular_Formula>
C22H23ClFN5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.15243091

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  4 12  1  0
  7 12  1  0
 13  6  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 19  2  1  1
  5 19  1  0
 15 19  1  0
 20  3  1  1
  9 20  1  0
 13 20  1  0
 14 21  1  0
 17 21  1  0
 19 21  1  0
 11 22  1  0
 18 22  1  0
 20 22  1  0
 16 23  1  1
 21 24  1  1
 10 25  1  0
 12 26  2  0
 17 27  1  1
 18 28  2  0
 22 29  1  1
M  END
> <Source_Id>
D04208

> <Synonyms>
Flumethasone (USAN)
 Flumetasone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumethasone (USAN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
33515

> <Molecular_Formula>
C22H28F2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1904814

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 10 15  2  0
 10 16  1  0
  6 17  1  0
  9 17  1  0
M  END
> <Source_Id>
D04209

> <Synonyms>
Flumetramide (USAN/INN)
 Duraflex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumetramide (USAN/INN)

> <Canonical_Smiles>
OC1=NCC(OC1)c2ccc(cc2)C(F)(F)F

> <MMDid>
33516

> <Molecular_Formula>
C11H10F3NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.0663636

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
  5 15  1  0
  9 15  1  0
  8 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D04210

> <Synonyms>
Fluminorex (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluminorex (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)c1ccc(cc1)C2CNC(=N)O2

> <MMDid>
33517

> <Molecular_Formula>
C10H9F3N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.0666976

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 17 22  2  0
 16 23  1  0
 17 23  1  0
  1 24  1  0
 13 24  1  0
  2 25  1  0
 14 25  1  0
M  END
> <Source_Id>
D04211

> <Synonyms>
Flumizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumizole (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)c2nc([nH]c2c3ccc(OC)cc3)C(F)(F)F

> <MMDid>
33518

> <Molecular_Formula>
C18H15F3N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.1085626

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  7 13  1  0
  9 13  1  0
 14 11  1  1
 15 10  1  1
 14 15  1  0
  9 16  2  0
 10 17  1  0
 16 17  1  0
 12 18  1  0
 19 11  1  1
 20 21  1  0
  1 22  1  0
  2 22  1  0
 23  3  1  1
  8 23  1  0
 16 23  1  0
 24  4  1  1
 12 24  1  0
 14 24  1  0
 15 25  1  0
 18 25  1  0
 23 25  1  0
 19 26  1  0
 26 20  1  1
 24 26  1  0
 17 27  1  1
 25 28  1  1
 13 29  2  0
 18 30  1  1
 20 31  2  0
  5 32  1  0
 21 32  1  0
  6 33  1  0
 21 33  1  0
 19 34  1  0
 22 34  1  0
 22 35  1  0
 26 35  1  0
M  END
> <Source_Id>
D04212

> <Synonyms>
Flumoxonide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumoxonide (USAN/INN)

> <Canonical_Smiles>
COC(OC)C(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C

> <MMDid>
33519

> <Molecular_Formula>
C26H34F2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.2272614

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
  7 13  1  0
 11 13  2  0
  5 14  1  0
 10 14  1  0
 11 14  1  0
 10 15  1  0
  6 16  1  0
 15 17  2  0
 15 18  2  0
M  END
> <Source_Id>
D04213

> <Synonyms>
Flunidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunidazole (USAN/INN)

> <Canonical_Smiles>
OCCn1c(ncc1N(=O)=O)c2ccc(F)cc2

> <MMDid>
33520

> <Molecular_Formula>
C11H10FN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.0706202

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  1 13  1  0
  6 14  1  0
  8 14  1  0
 15  9  1  1
 16 10  1  1
 15 16  1  0
  8 17  2  0
  9 18  1  0
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21 10  1  1
 22 15  1  1
 19 22  1  0
  2 23  1  0
  3 23  1  0
 24  4  1  1
  7 24  1  0
 17 24  1  0
 22 24  1  0
 25  5  1  1
 11 25  1  0
 16 25  1  0
 26 20  1  1
 21 26  1  0
 25 26  1  0
 18 27  1  1
 13 28  2  0
 14 29  2  0
 19 30  1  1
 20 31  2  0
 12 32  1  0
 13 32  1  0
 21 33  1  0
 23 33  1  0
 23 34  1  0
 26 34  1  0
M  END
> <Source_Id>
D04214

> <Synonyms>
Flunisolide acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunisolide acetate (USAN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]23C

> <MMDid>
33521

> <Molecular_Formula>
C26H33FO7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.2210332

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  7 18  2  0
 12 18  1  0
 11 19  1  0
 12 19  1  0
 13 20  2  0
 13 21  1  0
M  END
> <Source_Id>
D04215

> <Synonyms>
Flunixin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunixin (USAN/INN)

> <Canonical_Smiles>
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F

> <MMDid>
33522

> <Molecular_Formula>
C14H11F3N2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.0772626

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  7 18  2  0
 12 18  1  0
 11 19  1  0
 12 19  1  0
 13 20  2  0
 13 21  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 28  1  0
 22 29  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  1
 26 32  1  1
 27 33  1  1
 28 34  1  1
M  END
> <Source_Id>
D04216

> <Synonyms>
Flunixin meglumine (USP)
 Banamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunixin meglumine (USP)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F

> <MMDid>
33523

> <Molecular_Formula>
C21H28F3N3O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.1879366

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  1  0
 14  2  1  1
 10 14  1  0
  7 15  1  0
 11 15  1  0
 16 12  1  1
 17 10  1  1
 16 17  1  0
 11 18  2  0
 12 19  1  0
 18 19  1  0
 13 20  1  0
 14 21  1  0
 22 16  1  1
 20 22  1  0
 21 23  1  1
 23 24  1  0
 25  3  1  1
  8 25  1  0
 18 25  1  0
 22 25  1  0
 26  4  1  1
 13 26  1  0
 17 26  1  0
 21 26  1  0
 19 27  1  1
 15 28  2  0
 20 29  1  1
 23 30  2  0
 24 31  2  0
  9 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D04217

> <Synonyms>
Fluocortin butyl (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocortin butyl (USAN)

> <Canonical_Smiles>
CCCCOC(=O)C(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
33524

> <Molecular_Formula>
C26H35FO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.2468532

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  4 12  1  0
  7 12  1  0
 13  8  1  1
 14  6  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 19 18  1  1
 20 13  1  1
 17 20  1  0
 21  2  1  1
  5 21  1  0
 15 21  1  0
 20 21  1  0
 22  3  1  1
  9 22  1  0
 14 22  1  0
 19 22  1  0
 16 23  1  1
 10 24  1  0
 12 25  2  0
 17 26  1  1
 18 27  2  0
M  END
> <Source_Id>
D04218

> <Synonyms>
Fluocortolone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocortolone (USAN/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@H]1C(=O)CO

> <MMDid>
33525

> <Molecular_Formula>
C22H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.2049882

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 16  2  1  1
 11 16  1  0
  9 17  1  0
 12 17  1  0
 18 13  1  1
 19 11  1  1
 18 19  1  0
 12 20  2  0
 13 21  1  0
 20 21  1  0
 14 22  1  0
 15 23  1  0
  8 24  1  0
 16 25  1  0
 25 23  1  1
 26 18  1  1
 22 26  1  0
 27  3  1  1
 10 27  1  0
 20 27  1  0
 26 27  1  0
 28  4  1  1
 14 28  1  0
 19 28  1  0
 25 28  1  0
 21 29  1  1
 17 30  2  0
 22 31  1  1
 23 32  2  0
 24 33  2  0
 15 34  1  0
 24 34  1  0
M  END
> <Source_Id>
D04219

> <Synonyms>
Fluocortolone caproate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocortolone caproate (USAN)

> <Canonical_Smiles>
CCCCCC(=O)OCC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
33526

> <Molecular_Formula>
C28H39FO5

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.2781532

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  2  0
  7  9  1  0
 13  1  1  1
 10 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
 11 16  1  0
 17  7  1  1
 11 18  2  0
 13 18  1  0
 19 10  1  1
 17 19  1  0
 12 20  1  0
 21  4  1  1
  8 21  1  0
 18 21  1  0
 22  5  1  1
 12 22  1  0
 17 22  1  0
  9 23  1  0
 14 23  1  0
 22 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  1  0
 24 25  1  1
 14 26  2  0
 15 27  2  0
 16 28  2  0
 20 29  1  1
 15 30  1  0
 23 30  1  1
M  END
> <Source_Id>
D04221

> <Synonyms>
Fluorometholone acetate (USAN)
 Fluorometholone 17-acetate
 Flarex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluorometholone acetate (USAN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)C[C@@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
33527

> <Molecular_Formula>
C24H31FO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.2155532

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  7  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  0
  9 20  1  0
 13 20  2  0
 12 21  1  0
 13 22  1  0
M  END
> <Source_Id>
D04222

> <Synonyms>
Fluorosalan (USAN)
 Flusalan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluorosalan (USAN)

> <Canonical_Smiles>
OC(=Nc1cccc(c1)C(F)(F)F)c2cc(Br)cc(Br)c2O

> <MMDid>
33528

> <Molecular_Formula>
C14H8Br2F3NO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.8873888

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  8  4  1  1
  9  5  1  1
  8  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  8 13  1  0
  9 14  1  0
 10 14  1  0
 15 16  2  0
 15 17  1  0
 16 20  1  0
 17 21  2  0
 22 18  1  1
 23 19  1  1
 22 23  1  0
 20 24  2  0
 21 24  1  0
 20 25  1  0
 18 26  1  0
 19 26  1  0
 21 27  1  0
 22 27  1  0
 23 28  1  0
 24 28  1  0
M  END
> <Source_Id>
D04223

> <Synonyms>
Fluparoxan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluparoxan hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cl.Fc1cccc2O[C@@H]3CNC[C@H]3Oc12.Fc4cccc5O[C@@H]6CNC[C@H]6Oc45

> <MMDid>
33529

> <Molecular_Formula>
C20H24Cl2F2N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.10303482

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  3
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  2  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
  9 22  2  0
 10 22  1  0
 11 23  2  0
 12 23  1  0
 13 24  1  0
 21 24  2  0
 21 25  1  0
 14 26  1  0
 25 26  2  0
 15 28  1  0
 16 28  1  0
 24 28  1  0
 17 29  1  0
 22 29  1  0
 23 29  1  0
 27 29  1  0
 25 30  1  0
 26 31  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 18 35  1  0
 19 35  1  0
 20 35  1  0
 27 36  1  0
 28 37  1  0
  1 38  1  0
  2 38  1  0
 27 38  1  0
M  CHG  2  36  -1  38   1
M  RAD  1  27   1
M  END
> <Source_Id>
D04224

> <Synonyms>
Fluperamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluperamide (USAN/INN)

> <Canonical_Smiles>
C[O+](C)[C]([O-])C(CCN1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F)(c3ccccc3)c4ccccc4

> <MMDid>
33530

> <Molecular_Formula>
C30H32ClF3NO3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.20228131

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
 13  1  1  1
  2 14  1  0
  5 15  1  0
 11 15  2  0
  7 16  1  0
 11 16  1  0
 17  8  1  1
 18  6  1  1
 17 18  1  0
 12 19  1  0
 13 20  1  0
 21  3  1  1
  9 21  1  0
 15 21  1  0
 22  4  1  1
 12 22  1  0
 17 22  1  0
 10 23  1  0
 20 23  1  0
 22 23  1  0
 18 24  1  0
 19 24  1  0
 21 24  1  0
 24 25  1  1
 14 26  2  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 23 30  1  1
 13 31  1  0
 14 31  1  0
M  END
> <Source_Id>
D04225

> <Synonyms>
Fluperolone acetate (USAN)
 Methral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluperolone acetate (USAN)

> <Canonical_Smiles>
C[C@@H](OC(=O)C)C(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
33531

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  3 10  2  0
  4 10  1  0
  9 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 12 14  2  0
 11 16  1  0
 14 17  1  0
  9 18  1  0
 13 18  2  0
 12 19  1  0
 15 19  2  0
 13 20  1  0
 14 20  1  0
 15 21  1  0
  2 22  1  0
 15 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D04226

> <Synonyms>
Flupirtine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flupirtine maleate (USAN)

> <Canonical_Smiles>
CCOC(=NC1=C(N)NC(=NCc2ccc(F)cc2)C=C1)O.OC(=O)\C=C/C(=O)O

> <MMDid>
33532

> <Molecular_Formula>
C19H21FN4O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1445142

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  1  0
  3 11  1  0
  7 11  1  0
 12  8  1  1
 13  4  1  1
 12 13  1  0
  7 14  2  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 10 17  1  0
 18 12  1  1
 16 18  1  0
 19  1  1  1
  5 19  1  0
 14 19  1  0
 18 19  1  0
 20  2  1  1
  9 20  1  0
 13 20  1  0
  6 21  1  0
 17 21  1  0
 20 21  1  0
 15 22  1  1
 10 23  1  0
 11 24  2  0
 16 25  1  1
 17 26  2  0
 21 27  1  1
M  END
> <Source_Id>
D04227

> <Synonyms>
Fluprednisolone (USAN/INN)
 Alphadrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluprednisolone (USAN/INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](C[C@@H](F)C4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
33533

> <Molecular_Formula>
C21H27FO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.1842532

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  7 15  1  0
 11 15  1  0
 16 12  1  1
 17  8  1  1
 16 17  1  0
 11 18  2  0
 12 19  1  0
 18 19  1  0
 13 20  1  0
 14 21  1  0
  6 22  1  0
 23 16  1  1
 20 23  1  0
 24  2  1  1
  9 24  1  0
 18 24  1  0
 23 24  1  0
 25  3  1  1
 13 25  1  0
 17 25  1  0
 10 26  1  0
 21 26  1  0
 25 26  1  0
 19 27  1  1
 14 28  1  0
 15 29  2  0
 20 30  1  1
 21 31  2  0
 22 32  2  0
 22 33  1  0
 26 33  1  1
M  END
> <Source_Id>
D04228

> <Synonyms>
Fluprednisolone valerate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluprednisolone valerate (USAN)

> <Canonical_Smiles>
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)CO

> <MMDid>
33534

> <Molecular_Formula>
C26H35FO6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.2417682

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
 10 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
 13 17  1  0
 15 17  1  0
 14 19  1  0
 17 20  2  0
 18 20  1  0
 11 21  1  0
 16 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D04229

> <Synonyms>
Fluproquazone (USAN/INN)
 Tormosyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluproquazone (USAN/INN)

> <Canonical_Smiles>
CC(C)N1C(=O)N=C(c2ccc(F)cc2)c3ccc(C)cc13

> <MMDid>
33535

> <Molecular_Formula>
C18H17FN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.1324912

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
 10 14  1  0
 12 14  1  0
  9 16  1  0
 11 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 14 21  2  0
 15 21  1  0
  9 22  1  0
 13 22  1  0
 15 22  1  0
 15 23  2  0
M  END
> <Source_Id>
D04230

> <Synonyms>
Fluquazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluquazone (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)CN1C(=O)N=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
33536

> <Molecular_Formula>
C16H10ClF3N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.04337531

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  4 12  2  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
 11 14  1  0
  5 15  2  0
 12 15  1  0
  7 16  1  0
 14 16  2  0
 10 17  2  0
 14 17  1  0
 13 18  1  0
  1 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
  9 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D04231

> <Synonyms>
Fluradoline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluradoline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCCSC1=Cc2ccccc2Oc3ccc(F)cc13

> <MMDid>
33537

> <Molecular_Formula>
C17H17ClFNOS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.07034091

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  3  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  7 11  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
  5 13  2  0
 12 13  1  0
  6 14  2  0
 13 14  1  0
 14 15  1  0
M  END
> <Source_Id>
D04232

> <Synonyms>
Fluretofen (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluretofen (USAN)

> <Canonical_Smiles>
Fc1ccccc1c2ccc(cc2)C#C

> <MMDid>
33538

> <Molecular_Formula>
C14H9F

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.0688282

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  3  7  1  0
  6  8  1  0
  3 10  1  0
  7 11  2  0
  7 12  1  0
  9 12  2  0
  1 13  1  0
  8 13  1  0
  9 13  1  0
  2 14  1  0
  5 15  1  1
  4 16  1  0
  8 16  1  1
  6 17  1  1
  9 17  1  0
M  END
> <Source_Id>
D04233

> <Synonyms>
Flurocitabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurocitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@H]2[C@H](OC3=NC(=N)C(=CN23)F)[C@H]1O

> <MMDid>
33539

> <Molecular_Formula>
C9H10FN3O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.0655352

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 11  1  0
  7 12  2  0
  9 14  1  0
 10 14  1  0
 11 14  1  0
 13 14  2  0
M  END
> <Source_Id>
D04234

> <Synonyms>
Flurofamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurofamide (USAN/INN)

> <Canonical_Smiles>
NP(=O)(N)NC(=O)c1ccc(F)cc1

> <MMDid>
33540

> <Molecular_Formula>
C7H9FN3O2P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.0416422

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
 11 15  2  0
  7 16  1  0
 11 16  1  0
 17  8  1  1
 18  6  1  1
 17 18  1  0
 12 19  1  0
 20  3  1  1
  9 20  1  0
 15 20  1  0
 21  4  1  1
 12 21  1  0
 17 21  1  0
 10 22  1  0
 13 22  1  0
 21 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 23 24  1  1
 13 25  2  0
 14 26  2  0
 16 27  2  0
 19 28  1  1
 14 29  1  0
 22 29  1  1
M  END
> <Source_Id>
D04235

> <Synonyms>
Flurogestone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurogestone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)C

> <MMDid>
33541

> <Molecular_Formula>
C23H31FO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.2155532

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  1 11  1  0
  2 11  1  0
M  END
> <Source_Id>
D04236

> <Synonyms>
Flurothyl (USAN)
 Flurotyl (INN)
 Indoklon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurothyl (USAN)

> <Canonical_Smiles>
FC(F)(F)COCC(F)(F)F

> <MMDid>
33542

> <Molecular_Formula>
C4H4F6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.0166342

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  3  8  1  0
M  END
> <Source_Id>
D04237

> <Synonyms>
Fluroxene (USAN)
 Fluoromar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluroxene (USAN)

> <Canonical_Smiles>
FC(F)(F)COC=C

> <MMDid>
33543

> <Molecular_Formula>
C4H5F3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.0292496

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  4  7  1  0
  6  7  2  0
  2  8  1  0
  6  9  1  0
  5 10  1  0
  9 10  2  0
  3 11  2  0
  8 12  2  0
 11 12  1  0
  8 13  1  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9 18  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 10 21  1  0
 11 21  1  0
M  END
> <Source_Id>
D04238

> <Synonyms>
Flutiazin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutiazin (USAN/INN)

> <Canonical_Smiles>
OC(=O)c1cccc2Sc3ccc(cc3Nc12)C(F)(F)F

> <MMDid>
33544

> <Molecular_Formula>
C14H8F3NO2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.0227846

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  8  1  0
  5  8  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 11 16  2  0
  6 17  1  0
  7 17  1  0
 11 17  1  0
 11 18  1  0
  9 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D04239

> <Synonyms>
Fluzinamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluzinamide (USAN/INN)

> <Canonical_Smiles>
CN=C(O)N1CC(C1)Oc2cccc(c2)C(F)(F)F

> <MMDid>
33545

> <Molecular_Formula>
C12H13F3N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.0929126

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1 13  1  0
  2 14  1  0
  6 15  2  0
 11 15  1  0
  5 16  1  0
 12 16  1  0
  7 17  1  0
 13 17  2  0
 15 17  1  0
  8 18  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
 14 21  2  0
 18 21  1  0
 13 22  1  0
  5 23  2  0
 14 23  1  0
  6 24  1  0
 22 24  2  0
  3 25  1  0
  7 25  1  0
  9 25  1  0
  4 26  1  0
  8 26  1  0
 10 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 11 39  1  0
 12 40  1  0
 33 41  1  0
 34 41  1  0
 35 41  2  0
 39 41  1  0
 36 42  1  0
 37 42  1  0
 38 42  2  0
 40 42  1  0
M  END
> <Source_Id>
D04241

> <Synonyms>
Fodipir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fodipir (USAN/INN)

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(C)c(O)ncc2COP(=O)(O)O)CC(=O)O)c1O

> <MMDid>
33546

> <Molecular_Formula>
C22H32N4O14P2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.13903

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
 13 14  2  0
 13 17  1  0
 15 17  2  0
 16 17  1  0
  9 18  2  0
 10 19  2  0
 18 19  1  0
 14 20  1  0
 18 20  1  0
 11 21  1  0
 12 22  1  0
 19 23  1  0
 15 24  1  0
 20 24  2  0
 21 25  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 21 28  2  0
 26 29  1  0
 27 30  2  0
 29 30  1  0
 16 31  1  0
 22 31  1  0
 28 31  1  0
M  END
> <Source_Id>
D04243
DB01342

> <Synonyms>
Forasartan (USAN/INN)
Forasartan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Forasartan (USAN/INN)

> <Canonical_Smiles>
CCCCc1nc(CCCC)n(Cc2ccc(nc2)c3ccccc3c4nn[nH]n4)n1

> <MMDid>
33547

> <Molecular_Formula>
C23H28N8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.243692

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
  1 16  1  0
 10 17  1  0
 14 17  1  0
  6 18  1  0
 11 18  2  0
 11 19  1  0
 17 19  2  0
 20 12  1  1
 21 10  1  1
 20 21  1  0
 13 22  1  0
 15 23  1  0
 24 12  1  1
  2 25  1  0
  3 25  1  0
 26  4  1  1
  7 26  1  0
 19 26  1  0
 27  5  1  1
 13 27  1  0
 20 27  1  0
 21 28  1  0
 22 28  1  0
 26 28  1  0
 29 23  1  1
 24 29  1  0
 27 29  1  0
  8 30  1  0
 28 31  1  1
 14 32  2  0
 16 33  2  0
 22 34  1  1
 23 35  2  0
  9 36  1  0
 18 36  1  0
 15 37  1  0
 16 37  1  0
 24 38  1  0
 25 38  1  0
 25 39  1  0
 29 39  1  0
M  END
> <Source_Id>
D04244

> <Synonyms>
Formocortal (USAN/INN)
 Deflamene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Formocortal (USAN/INN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4CC(=C5C=C(CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C)OCCCl)C=O

> <MMDid>
33548

> <Molecular_Formula>
C29H38ClFO8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.22392591

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  5  2  1  1
  4  6  1  0
  7  4  1  1
  6  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
  1 12  1  0
  8 12  1  0
  3 13  2  0
  6 13  1  0
  3 14  1  0
 11 14  2  0
  5 15  1  0
  7 15  1  0
  2 16  1  0
  9 17  1  1
 10 18  1  1
 11 19  1  0
M  END
> <Source_Id>
D04245

> <Synonyms>
Forodesine hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Forodesine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.OC[C@@H]1N[C@@H]([C@@H](O)[C@H]1O)c2c[nH]c3c(O)ncnc23

> <MMDid>
33549

> <Molecular_Formula>
C11H15ClN4O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.07818371

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
  8 12  1  0
  9 13  1  0
 10 15  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 16 17  2  0
 16 18  1  0
  3 20  1  0
 15 20  1  0
 12 21  1  0
 17 21  1  0
  4 22  1  0
  5 23  1  0
 13 24  1  0
 19 24  2  0
 22 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D04247

> <Synonyms>
Fosarilate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosarilate (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(CCCCCCOc1ccc(OC)cc1Cl)OCC

> <MMDid>
33550

> <Molecular_Formula>
C17H28ClO5P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.13628971

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
 10 15  1  0
  9 16  1  0
 15 16  2  0
 11 17  1  0
 13 18  1  0
 15 18  1  0
 14 19  1  0
 11 20  1  0
 18 20  2  0
 12 21  1  0
 16 21  1  0
 17 21  1  0
 17 22  2  0
  1 24  1  0
  2 24  1  0
 12 24  1  0
 23 24  2  0
M  END
> <Source_Id>
D04248

> <Synonyms>
Fosazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosazepam (USAN/INN)

> <Canonical_Smiles>
CP(=O)(C)CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
33551

> <Molecular_Formula>
C18H18ClN2O2P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.07944271

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  2  7  1  0
  3  7  1  0
  3  8  1  1
  4  8  1  0
  5  8  1  0
  6  8  2  0
M  END
> <Source_Id>
D04253

> <Synonyms>
Fosfomycin (USAN/INN)
 Phosphonomycin

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfomycin (USAN/INN)

> <Canonical_Smiles>
C[C@H]1O[C@H]1P(=O)(O)O

> <MMDid>
33552

> <Molecular_Formula>
C3H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.008197

$$$$

  SciTegic01210910592D

 11  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  5  8  1  0
  6  8  1  0
  7  8  2  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <Source_Id>
D04254

> <Synonyms>
Fosfonet sodium (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfonet sodium (USAN/INN)

> <Canonical_Smiles>
O.[Na+].[Na+].OP(=O)([O-])CC(=O)[O-]

> <MMDid>
33553

> <Molecular_Formula>
C2H5Na2O6P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.961917

$$$$

  SciTegic01210910592D

 31 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  4  7  1  1
  5  8  1  1
  6  9  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 17 20  1  0
M  CHG  6  10  -1  11  -1  13  -1  21   1  22   1  23   1
M  END
> <Source_Id>
D04255

> <Synonyms>
Fosfructose trisodium (USAN)
 Fosfructose trisodium octahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfructose trisodium (USAN)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O[C@@H]1[C@@H](O)C(O)(COP(=O)(O)[O-])O[C@H]1COP(=O)([O-])[O-]

> <MMDid>
33554

> <Molecular_Formula>
C6H27Na3O20P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.026409

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  7 11  1  0
  1 13  1  0
  2 14  1  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
 14 16  1  0
 15 16  1  0
M  END
> <Source_Id>
D04256

> <Synonyms>
Fospirate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fospirate (USAN/INN)

> <Canonical_Smiles>
COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl

> <MMDid>
33555

> <Molecular_Formula>
C7H7Cl3NO4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.91782913

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  5  6  2  0
  5  7  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 10  1  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
 10 12  1  0
 11 13  2  0
 12 13  1  0
  8 17  1  0
 13 17  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 18 19  1  0
M  CHG  4  14  -1  15  -1  20   1  21   1
M  END
> <Source_Id>
D04257
DB05279

> <Synonyms>
Fospropofol disodium (USAN)
 Aquavan (TN)
GPI-15715

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fospropofol disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-]

> <MMDid>
33556

> <Molecular_Formula>
C13H19Na2O5P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.076552

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  1 17  1  0
  8 18  2  0
  9 18  1  0
 16 18  1  0
 10 19  2  0
 14 19  1  0
 11 20  2  0
 17 20  1  0
 19 20  1  0
 12 21  1  0
 15 22  2  0
 13 23  2  0
 21 24  2  0
 23 24  1  0
 22 25  1  0
 17 26  1  0
 25 26  2  0
 21 27  1  0
 25 27  1  0
 22 28  1  0
 24 28  1  0
 14 29  1  0
 15 29  1  0
 26 29  1  0
 27 30  2  0
 28 31  2  0
 16 34  1  0
 23 35  1  0
 32 36  1  0
 33 36  2  0
 34 36  1  0
 35 36  1  0
M  END
> <Source_Id>
D04258

> <Synonyms>
Fosquidone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosquidone (USAN/INN)

> <Canonical_Smiles>
CC1c2ccccc2Cn3cc4C(=O)c5c(OP(=O)(O)OCc6ccccc6)cccc5C(=O)c4c13

> <MMDid>
33557

> <Molecular_Formula>
C28H22NO6P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.118476

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
 11 15  2  0
 12 15  1  0
  7 16  2  0
  8 17  2  0
 16 17  1  0
 15 18  1  0
 16 19  1  0
 18 19  2  0
  3 21  1  0
  4 22  1  0
 13 23  1  0
 20 23  2  0
 21 23  1  0
 22 23  1  0
 17 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D04260

> <Synonyms>
Fostedil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fostedil (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(Cc1ccc(cc1)c2nc3ccccc3s2)OCC

> <MMDid>
33558

> <Molecular_Formula>
C18H20NO3PS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.090152

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
 11 12  2  0
  6 13  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 16 11  1  1
 17 14  1  1
 10 18  1  0
 19  1  1  1
 12 19  1  0
 17 19  1  0
 13 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  0
 16 27  1  0
 18 27  1  0
 17 28  1  0
 24 29  1  0
 25 29  1  0
 26 29  2  0
 28 29  1  0
M  CHG  2  24  -1  30   1
M  END
> <Source_Id>
D04262

> <Synonyms>
Fostriecin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fostriecin sodium (USAN)

> <Canonical_Smiles>
[Na+].C[C@@](O)(\C=C\[C@@H]1CC=CC(=O)O1)[C@H](C[C@H](O)\C=C/C=C\C=C\CO)OP(=O)(O)[O-]

> <MMDid>
33559

> <Molecular_Formula>
C19H26NaO9P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.121217

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  7 24  2  0
  8 24  1  0
  9 25  2  0
 10 25  1  0
 26 17  1  1
 23 26  1  0
 11 27  1  0
 12 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 13 33  1  0
 14 33  1  0
 24 33  1  0
 25 33  1  0
 15 34  1  0
 17 34  1  0
 18 34  1  0
 16 35  1  0
 19 35  1  0
 20 35  1  0
 21 36  1  0
 22 36  1  0
 26 36  1  0
 28 37  2  0
 28 38  1  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 31 43  2  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 23 49  1  0
 27 50  1  0
 47 51  1  0
 48 51  2  0
 49 51  1  0
 50 51  1  0
M  END
> <Source_Id>
D04263

> <Synonyms>
Fosveset (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosveset (USAN/INN)

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](COP(=O)(O)OC1CCC(CC1)(c2ccccc2)c3ccccc3)N(CC(=O)O)CC(=O)O

> <MMDid>
33560

> <Molecular_Formula>
C33H44N3O14P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.256094

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7  9  1  0
  6 10  1  0
  7 11  1  0
 10 11  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
  1 16  1  0
  9 16  1  1
 12 17  1  0
 13 17  1  0
 14 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D04264

> <Synonyms>
Frovatriptan succinate (USAN)
 Frovatriptan succinate hydrate
 Frova (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Frovatriptan succinate (USAN)

> <Canonical_Smiles>
O.CN[C@H]1CCc2[nH]c3ccc(cc3c2C1)C(=N)O.OC(=O)CCC(=O)O

> <MMDid>
33561

> <Molecular_Formula>
C18H25N3O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.174337

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  3  9  2  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  4 13  2  0
 10 13  1  0
 11 14  1  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
  1 21  1  0
  2 21  1  0
 16 21  1  0
 10 22  2  0
 14 22  1  1
 15 23  1  1
 17 23  2  0
 16 24  1  0
 18 24  1  0
 19 24  1  0
 12 25  1  0
 17 26  1  0
 18 27  2  0
 20 28  2  0
 20 29  1  0
  9 30  1  0
 13 30  1  0
 19 31  1  1
 21 31  1  0
M  END
> <Source_Id>
D04270

> <Synonyms>
Fumoxicillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fumoxicillin (USAN/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](\N=C/c3occc3)c4ccc(O)cc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
33562

> <Molecular_Formula>
C21H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.115108

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  1 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 11 13  1  0
  9 14  2  0
 10 15  2  0
 12 15  1  0
 14 15  1  0
 13 16  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D04273

> <Synonyms>
Furaprofen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furaprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1cccc2c(coc12)c3ccccc3

> <MMDid>
33563

> <Molecular_Formula>
C17H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.094295

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  1  7  2  0
  6  7  1  0
  2  8  2  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  6 11  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  2  0
  7 15  1  0
  8 15  1  0
  5 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D04274

> <Synonyms>
Furazolium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furazolium chloride (USAN/INN)

> <Canonical_Smiles>
Cl.O=N(=O)c1oc(cc1)C2=CSC3=NCCN23

> <MMDid>
33564

> <Molecular_Formula>
C9H8ClN3O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.99749071

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  1  7  2  0
  6  7  1  0
  2  8  2  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  6 11  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  2  0
  7 15  1  0
  8 15  1  0
  5 16  1  0
  9 16  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
D04275

> <Synonyms>
Furazolium tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furazolium tartrate (USAN)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.O=N(=O)c1oc(cc1)C2=CSC3=NCCN23

> <MMDid>
33565

> <Molecular_Formula>
C13H13N3O9S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.037253

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  3 10  1  0
  6 10  1  0
  7 10  2  0
  2 11  1  0
  6 11  1  0
  9 11  2  0
  7 12  1  0
  8 12  1  0
  4 13  1  0
 12 13  2  0
  8 14  2  0
 14 15  1  0
  5 16  2  0
  9 16  1  0
 15 17  1  0
 15 18  2  0
 13 19  1  0
 14 19  1  0
M  CHG  2  17  -1  20   1
M  END
> <Source_Id>
D04276

> <Synonyms>
Furegrelate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furegrelate sodium (USAN)

> <Canonical_Smiles>
O.[Na+].[O-]C(=O)c1oc2ccc(Cc3cccnc3)cc2c1

> <MMDid>
33566

> <Molecular_Formula>
C15H12NNaO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.066404

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  5 10  1  0
  9 10  2  0
  3 11  2  0
  9 12  1  0
 11 12  1  0
  6 13  1  0
 10 13  1  0
  4 14  2  0
 11 14  1  0
  7 15  1  0
 12 15  2  0
  8 16  1  0
 13 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D04277

> <Synonyms>
Furobufen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furobufen (USAN/INN)

> <Canonical_Smiles>
OC(=O)CCC(=O)c1ccc2oc3ccccc3c2c1

> <MMDid>
33567

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  2  6  2  0
  1  8  1  0
  7  8  2  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  3 12  2  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 13 14  1  0
 12 15  1  0
  8 16  1  0
  9 16  1  0
 10 17  1  0
 15 17  1  0
 14 18  1  0
 15 18  2  0
 11 19  2  0
  6 20  1  0
 12 20  1  0
M  END
> <Source_Id>
D04278

> <Synonyms>
Furodazole (USAN/INN)
 Furodazole anhydrous

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furodazole (USAN/INN)

> <Canonical_Smiles>
CC1=CC(=O)c2c(N1)ccc3[nH]c(nc23)c4occc4

> <MMDid>
33568

> <Molecular_Formula>
C15H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.085127

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 13 17  1  0
  3 18  1  0
  4 18  1  0
 14 18  1  0
  5 19  1  0
  6 19  1  0
 15 19  1  0
  7 20  1  0
  8 20  1  0
 16 20  1  0
  9 21  1  0
 11 21  1  0
 10 22  1  0
 12 22  1  0
 15 23  2  0
 16 24  2  0
 17 25  1  0
 19 25  1  0
 18 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D04279

> <Synonyms>
Furomine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Furomine (USAN/INN)

> <Canonical_Smiles>
CC1(C)OC(C)(C)\C(=C\NCCN\C=C\2/C(=O)C(C)(C)OC2(C)C)\C1=O

> <MMDid>
33569

> <Molecular_Formula>
C20H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.236208

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  7  2  0
  5  7  1  0
  2  8  1  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  9 11  2  0
 10 11  1  0
  9 12  1  0
  7 13  1  0
 10 14  1  0
  6 15  1  0
 12 15  2  0
 11 16  1  0
 12 17  1  0
  3 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D04280

> <Synonyms>
Fursalan (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fursalan (USAN)

> <Canonical_Smiles>
OC(=NCC1CCCO1)c2cc(Br)cc(Br)c2O

> <MMDid>
33570

> <Molecular_Formula>
C12H13Br2NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.9262192

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
  1 17  1  0
  2 17  1  0
  9 17  2  0
 18  3  1  1
  4 19  1  0
 10 20  1  0
 21 11  1  1
 18 21  1  0
 22 15  1  1
 12 23  1  0
 18 23  1  0
 15 24  1  0
 16 25  1  0
 20 26  2  0
 22 26  1  0
 25 26  1  0
 27 24  1  1
 20 28  1  0
 29  5  1  1
 13 29  1  0
 21 29  1  0
 27 29  1  0
 30  6  1  1
 14 30  1  0
 27 30  1  0
 31  7  1  1
 16 31  1  0
 22 31  1  0
 30 31  1  0
 19 32  2  0
 23 33  1  1
 24 34  1  1
 28 35  2  0
 28 36  1  0
 19 37  1  0
 25 37  1  1
M  END
> <Source_Id>
D04281

> <Synonyms>
Fusidic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fusidic acid (USAN/INN)

> <Canonical_Smiles>
C[C@H]1[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@@H]4\C(=C(/CCC=C(C)C)\C(=O)O)\[C@@H](C[C@]34C)OC(=O)C

> <MMDid>
33571

> <Molecular_Formula>
C31H48O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.34509

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  7  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  8 10  1  0
M  END
> <Source_Id>
D04282

> <Synonyms>
Gaboxadol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gaboxadol (USAN/INN)

> <Canonical_Smiles>
Oc1noc2CNCCc12

> <MMDid>
33572

> <Molecular_Formula>
C6H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.058578

$$$$

  SciTegic01210910592D

 63 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  1  0
  4 16  2  0
  5 16  1  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
  6 23  1  0
  8 23  1  0
 10 23  1  0
  7 24  1  0
 11 24  1  0
 12 24  1  0
  9 25  1  0
 13 25  1  0
 17 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 21 32  2  0
 21 33  1  0
 22 34  2  0
 22 35  1  0
 14 36  1  0
 15 36  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 43  1  0
 37 44  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  1
 41 47  1  1
 42 48  1  1
 43 49  1  1
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 56  1  0
 50 57  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  1
 54 60  1  1
 55 61  1  1
 56 62  1  1
M  CHG  4  27  -1  29  -1  31  -1  63   3
M  END
> <Source_Id>
D04283

> <Synonyms>
Meglumine gadobenate (JAN)
 Gadobenate dimeglumine (USAN)
 Multihance (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meglumine gadobenate (JAN)

> <Canonical_Smiles>
[Gd+3].CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(COCc1ccccc1)C(=O)O

> <MMDid>
33573

> <Molecular_Formula>
C36H62GdN5O21

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1058.317836

$$$$

  SciTegic01210910592D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
  3  5  1  0
  4  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 12 17  2  0
  2 18  1  0
 13 18  2  0
  3 19  1  0
  4 19  1  0
  9 19  1  0
  5 20  1  0
  7 20  1  0
 10 20  1  0
  6 21  1  0
  8 21  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
M  CHG  4  22  -1  23  -1  25  -1  30   3
M  END
> <Source_Id>
D04284

> <Synonyms>
Gadodiamide (USP/INN)
 Omniscan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gadodiamide (USP/INN)

> <Canonical_Smiles>
[Gd+3].CN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
33574

> <Molecular_Formula>
C16H26GdN5O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.102241

$$$$

  SciTegic01210910592D

 56 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Gd  0  1
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  7 24  2  0
  8 24  1  0
  9 25  2  0
 10 25  1  0
 17 26  1  0
 23 26  1  0
 11 27  1  0
 12 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 13 33  1  0
 14 33  1  0
 24 33  1  0
 25 33  1  0
 15 34  1  0
 17 34  1  0
 18 34  1  0
 16 35  1  0
 19 35  1  0
 20 35  1  0
 21 36  1  0
 22 36  1  0
 26 36  1  0
 28 37  2  0
 28 38  1  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 31 43  2  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 23 49  1  0
 27 50  1  0
 47 51  1  0
 48 51  2  0
 49 51  1  0
 50 51  1  0
M  CHG  8  38  -1  40  -1  42  -1  44  -1  46  -1  47  -1  52   3  53   1
M  CHG  2  54   1  55   1
M  END
> <Source_Id>
D04286

> <Synonyms>
Gadofosveset trisodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gadofosveset trisodium (USAN)

> <Canonical_Smiles>
O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(COP(=O)([O-])OC1CCC(CC1)(c2ccccc2)c3ccccc3)N(CC(=O)[O-])CC(=O)[O-]

> <MMDid>
33575

> <Molecular_Formula>
C33H40GdN3Na3O15P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.11312

$$$$

  SciTegic01210910592D

 40 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Gd  0  1
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3 16  2  0
  4 16  1  0
  9 16  1  0
  9 17  1  0
 10 17  1  0
  5 18  2  0
  6 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
  7 24  1  0
 10 24  1  0
 11 24  1  0
  8 25  1  0
 12 25  1  0
 13 25  1  0
 14 26  1  0
 15 26  1  0
 17 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 21 32  1  0
 22 33  2  0
 22 34  1  0
 23 35  2  0
 23 36  1  0
  2 37  1  0
 18 37  1  0
M  CHG  8  28  -1  30  -1  32  -1  34  -1  36  -1  38   3  39   1  40   1
M  END
> <Source_Id>
D04288

> <Synonyms>
Gadoxetate sodium (JAN)
 Gadoxetate disodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gadoxetate sodium (JAN)

> <Canonical_Smiles>
[Na+].[Na+].[Gd+3].CCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1

> <MMDid>
33576

> <Molecular_Formula>
C23H28GdN3Na2O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.076028

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  7  8  1  0
  3 11  1  0
 10 11  1  0
  5 12  1  0
  9 12  1  0
  4 13  1  0
 14  9  1  1
 11 15  2  0
 13 16  2  0
 15 16  1  0
 17  6  1  1
  7 17  1  0
 14 17  1  0
 15 17  1  0
  1 18  1  0
  8 18  1  0
 10 18  1  0
 12 19  1  1
  2 20  1  0
 13 20  1  0
 14 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D04292

> <Synonyms>
Galantamine (USAN/INN)
 Reminyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Galantamine (USAN/INN)

> <Canonical_Smiles>
COc1ccc2CN(C)CC[C@@]34C=C[C@@H](O)C[C@H]3Oc1c24

> <MMDid>
33577

> <Molecular_Formula>
C17H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.152144

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  7 12  1  0
 12  9  1  1
  5 13  2  0
  9 14  1  0
 11 14  2  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 13 17  1  0
 16 17  2  0
 12 18  1  0
 17 18  1  0
 10 19  2  0
 11 19  1  0
 10 20  1  0
 14 20  1  0
  2 21  1  0
 15 21  1  0
 16 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D04294

> <Synonyms>
Galdansetron hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Galdansetron hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1nc[nH]c1C[C@@H]2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
33578

> <Molecular_Formula>
C18H20ClN3O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.12948971

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  1  0
 15 17  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D04298

> <Synonyms>
Gamfexine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gamfexine (USAN/INN)

> <Canonical_Smiles>
CN(C)CCC(C1CCCCC1)c2ccccc2

> <MMDid>
33579

> <Molecular_Formula>
C17H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.214349

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
 11 12  1  0
  1 14  1  0
 15  5  1  1
 13 15  1  0
 16  6  1  1
  7 17  1  0
 17 14  1  1
 18  8  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 11 20  1  0
 13 20  1  0
 21  3  1  1
 12 21  1  0
 15 21  1  0
 19 21  1  0
 22  4  1  1
 10 22  1  0
 17 22  1  0
 18 22  1  0
 14 23  2  0
 20 24  1  0
M  END
> <Source_Id>
D04300

> <Synonyms>
Ganaxolone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ganaxolone (USAN/INN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33580

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  3 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  1  0
  8 13  2  0
  9 13  1  0
  3 14  1  0
  4 14  1  0
  7 14  1  0
  1 15  1  0
  2 16  1  0
  8 17  1  0
  4 18  1  0
  5 18  1  0
M  CHG  2  17  -1  19   1
M  END
> <Source_Id>
D04301

> <Synonyms>
Ganciclovir sodium (USAN)
 Cytovene IV (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ganciclovir sodium (USAN)

> <Canonical_Smiles>
[Na+].OCC(CO)OCn1cnc2C(=NC(=N)Nc12)[O-]

> <MMDid>
33581

> <Molecular_Formula>
C9H12N5NaO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.0787

$$$$

  SciTegic01210910592D

120123  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
 13 14  2  0
 15 17  1  0
 16 18  1  0
 19 21  2  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
 20 26  1  0
 27 32  2  0
 28 33  1  0
 29 34  2  0
 30 35  1  0
 31 36  2  0
 19 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
  5 49  1  0
  6 49  1  0
 41 49  1  0
 50  7  1  1
  8 51  1  0
 28 52  2  0
 29 52  1  0
 43 52  1  0
 30 53  2  0
 31 53  1  0
 44 53  1  0
 27 54  1  0
 42 54  2  0
 45 54  1  0
 21 55  1  0
 46 55  1  0
 47 55  2  0
 22 56  2  0
 32 56  1  0
 23 57  2  0
 42 57  1  0
 56 57  1  0
 33 58  2  0
 34 58  1  0
 35 59  2  0
 36 59  1  0
 60 24  1  1
 61 25  1  1
 62 41  1  1
 63 45  1  1
 64 44  1  1
 65 43  1  1
 66 46  1  1
 67 48  1  1
 26 68  1  0
 50 69  1  0
 60 70  1  0
 62 71  1  0
 63 72  1  0
 64 73  1  0
 65 74  1  0
 66 75  1  0
 67 76  1  0
 68 77  1  1
 61 78  1  0
 58 81  1  0
 69 82  2  0
 37 83  2  0
 47 83  1  0
  9 84  1  0
 79 84  2  0
 10 85  1  0
 79 85  1  0
 11 86  1  0
 80 86  2  0
 12 87  1  0
 80 87  1  0
 38 88  1  0
 79 88  1  0
 39 89  1  0
 80 89  1  0
 50 90  1  0
 77 90  2  0
 51 91  2  0
 63 91  1  0
 60 92  1  0
 73 92  2  0
 61 93  1  0
 71 93  2  0
 62 94  1  0
 70 94  2  0
 65 95  1  0
 72 95  2  0
 66 96  1  0
 74 96  2  0
 64 97  1  0
 76 97  2  0
 67 98  1  0
 75 98  2  0
 40 99  1  0
 68 99  1  0
 78 99  1  0
 48100  1  0
 51101  1  0
 59102  1  0
 69103  1  0
 70104  1  0
 71105  1  0
 72106  1  0
 73107  1  0
 74108  1  0
 75109  1  0
 76110  1  0
 77111  1  0
 78112  2  0
113114  1  0
114115  2  0
114116  1  0
117118  1  0
118119  2  0
118120  1  0
M  END
> <Source_Id>
D04302

> <Synonyms>
Ganirelix acetate (JAN/USAN)
 Ganirelix acetate injection (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ganirelix acetate (JAN/USAN)

> <Canonical_Smiles>
CCNC(=NCC)NCCCC[C@H](N=C(O)[C@@H](Cc1ccc(O)cc1)N=C(O)[C@@H](CO)N=C(O)[C@H](Cc2cccnc2)N=C(O)[C@H](Cc3ccc(Cl)cc3)N=C(O)[C@H](Cc4ccc5ccccc5c4)N=C(C)O)C(=N[C@H](CC(C)C)C(=N[C@H](CCCCNC(=NCC)NCC)C(=O)N6CCC
[C@@H]6C(=N[C@@H](C)C(=N)O)O)O)O.CC(=O)O.CC(=O)O

> <MMDid>
33582

> <Molecular_Formula>
C84H121ClN18O17

> <H_Count>
121

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1688.88456471

$$$$

  SciTegic01210910592D

 72 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 14 21  1  0
 13 22  1  0
 23 33  1  0
 24 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  1  0
 27 35  2  0
 28 36  2  0
 29 36  1  0
 30 37  2  0
 34 37  1  0
 31 38  2  0
 35 38  1  0
 32 39  2  0
 40 23  1  1
 37 40  1  0
 26 41  1  0
 27 42  1  0
 30 43  1  0
 41 43  2  0
 31 44  1  0
 42 44  2  0
 24 45  1  0
 25 46  2  0
 28 47  1  0
 29 48  2  0
 32 49  1  0
 50 36  1  1
 38 50  1  0
 45 51  2  0
 46 51  1  0
 47 52  2  0
 48 52  1  0
 39 53  1  0
 39 54  1  0
 55  1  1  1
 17 55  1  0
 19 55  1  0
 40 55  1  0
 56  2  1  1
 18 56  1  0
 20 56  1  0
 50 56  1  0
 49 57  2  0
 53 58  2  0
  3 59  1  0
 41 59  1  0
  4 60  1  0
 42 60  1  0
  5 61  1  0
 43 61  1  0
  6 62  1  0
 44 62  1  0
  7 63  1  0
 45 63  1  0
  8 64  1  0
 46 64  1  0
  9 65  1  0
 47 65  1  0
 10 66  1  0
 48 66  1  0
 11 67  1  0
 51 67  1  0
 12 68  1  0
 52 68  1  0
 21 69  1  0
 49 69  1  0
 22 70  1  0
 53 70  1  0
M  CHG  4  55   1  56   1  71  -1  72  -1
M  END
> <Source_Id>
D04303

> <Synonyms>
Gantacurium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gantacurium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].COc1cc2CC[N@@+](C)(CCCOC(=O)\C(=C\C(=O)OCCC[N@@+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3c5cc(OC)c(OC)c(OC)c5)\Cl)[C@@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
33583

> <Molecular_Formula>
C53H69Cl3N2O14

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1062.38144113

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8 10  2  0
  9 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  2  0
  7 15  1  0
 12 16  1  0
 13 16  2  0
 14 16  1  0
 12 17  2  0
 17 18  1  0
 10 19  1  0
 13 20  1  0
 11 21  1  0
 15 21  2  0
 14 22  1  0
 17 22  1  0
 15 23  1  0
 18 24  1  0
 18 25  2  0
M  END
> <Source_Id>
D04308

> <Synonyms>
Gavestinel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gavestinel (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1ccccc1)\C=C\c2c([nH]c3cc(Cl)cc(Cl)c23)C(=O)O

> <MMDid>
33584

> <Molecular_Formula>
C18H12Cl2N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.02249842

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  5  7  1  0
  6  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 15  1  0
  2 15  1  0
  9 15  1  0
 13 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 14 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 11 21  1  0
 12 21  1  0
M  CHG  3  18  -1  20  -1  22   2
M  END
> <Source_Id>
D04309

> <Synonyms>
Gemcabene calcium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemcabene calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-]

> <MMDid>
33585

> <Molecular_Formula>
C16H28CaO5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.1562662

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  1 13  1  0
  2 13  1  0
  9 13  1  0
 11 13  1  0
  3 14  1  0
  4 14  1  0
 10 14  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
M  END
> <Source_Id>
D04310

> <Synonyms>
Gemcadiol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemcadiol (USAN/INN)

> <Canonical_Smiles>
CC(C)(CO)CCCCCCC(C)(C)CO

> <MMDid>
33586

> <Molecular_Formula>
C14H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.22458

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 14 18  1  0
  1 19  1  0
  2 19  1  0
 10 19  1  0
 14 20  1  1
 17 20  2  0
 12 21  1  0
 18 21  1  0
 19 21  1  0
 16 22  2  0
 16 23  1  0
 17 24  1  0
 18 25  2  0
 15 26  1  0
M  END
> <Source_Id>
D04312

> <Synonyms>
Gemopatrilat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gemopatrilat (USAN/INN)

> <Canonical_Smiles>
CC1(C)CCC[C@@H](N=C(O)C(S)Cc2ccccc2)C(=O)N1CC(=O)O

> <MMDid>
33587

> <Molecular_Formula>
C19H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.161329

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
  6 20  1  0
 18 20  2  0
  7 21  2  0
 18 21  1  0
  8 22  1  0
 10 22  1  0
 11 22  1  0
 12 23  1  0
 13 23  1  0
 18 23  1  0
  9 24  1  0
 16 24  1  0
 17 24  1  0
 16 25  2  0
 17 26  2  0
M  END
> <Source_Id>
D04314

> <Synonyms>
Gepirone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gepirone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1(C)CC(=O)N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C1

> <MMDid>
33588

> <Molecular_Formula>
C19H30ClN5O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.20880271

$$$$

  SciTegic01210910592D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1 11  1  0
 12  6  1  1
 10 12  1  0
 13  8  1  1
 14  7  1  1
 15  4  1  1
 13 15  1  0
 16  6  1  1
 13 16  1  0
 17  7  1  1
 14 17  1  0
  9 18  2  0
  8 19  2  0
 18 19  1  0
  9 20  1  0
 14 20  1  0
 21  2  1  1
  5 21  1  0
 16 21  1  0
 22  3  1  1
 15 22  1  0
 17 22  1  0
 18 22  1  0
 10 23  1  0
 23 11  1  1
 12 23  1  0
 21 23  1  0
 19 24  1  0
 11 25  2  0
 20 26  2  0
M  END
> <Source_Id>
D04315

> <Synonyms>
Gestaclone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gestaclone (USAN/INN)

> <Canonical_Smiles>
CC(=O)[C@@]12C[C@H]1C[C@@H]3[C@H]4C=C(Cl)C5=CC(=O)[C@H]6C[C@H]6[C@]5(C)[C@@H]4CC[C@]23C

> <MMDid>
33589

> <Molecular_Formula>
C23H27ClO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.16995771

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  3  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
 13 15  1  0
 16  8  1  1
 14 16  1  0
 17  9  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19 10  1  1
 18 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
  4 21  1  0
 12 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D04316

> <Synonyms>
Gestodene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gestodene (USAN/INN)

> <Canonical_Smiles>
CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1C=C[C@@]2(O)C#C

> <MMDid>
33590

> <Molecular_Formula>
C21H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.19328

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  3  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
 13 15  1  0
  8 16  1  0
 14 16  1  0
  9 17  1  0
 16 17  2  0
 18  7  1  1
 17 18  1  0
 19 10  1  1
 18 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
  4 21  1  0
 12 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D04317

> <Synonyms>
Gestrinone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gestrinone (USAN/INN)

> <Canonical_Smiles>
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)C#C

> <MMDid>
33591

> <Molecular_Formula>
C21H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.17763

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 17  2  0
  8 17  1  0
 11 17  1  0
  9 18  2  0
 10 18  1  0
 12 19  1  0
 13 19  1  0
 18 20  1  0
 19 20  1  0
 14 21  1  0
 15 21  1  0
 16 21  1  0
 20 22  1  0
M  END
> <Source_Id>
D04320

> <Synonyms>
Glemanserin (USAN/INN)
 MDL 11939

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glemanserin (USAN/INN)

> <Canonical_Smiles>
OC(C1CCN(CCc2ccccc2)CC1)c3ccccc3

> <MMDid>
33592

> <Molecular_Formula>
C20H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.193614

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  6 16  1  0
  7 16  1  0
  8 16  1  0
  4 17  1  0
 13 17  1  0
 14 17  1  0
  5 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  2  0
 10 24  1  0
 21 24  1  0
  9 25  2  0
 22 25  1  0
 15 26  1  0
 23 26  2  0
 23 27  1  0
 11 28  1  0
 12 28  1  0
 21 29  2  0
 23 30  1  0
  1 33  1  0
 22 33  1  0
 27 34  1  0
 28 34  1  0
 31 34  2  0
 32 34  2  0
M  END
> <Source_Id>
D04322

> <Synonyms>
Gliamilide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gliamilide (USAN/INN)

> <Canonical_Smiles>
COc1ncccc1C(=O)NCCC2CCN(CC2)S(=O)(=O)NC(=NCC3CC4CC3C=C4)O

> <MMDid>
33593

> <Molecular_Formula>
C23H33N5O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.220241

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  7  9  2  0
  8 10  2  0
  4 11  2  0
  6 12  2  0
  7 13  1  0
 11 13  1  0
  8 14  1  0
 12 14  1  0
  3 15  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
> <Source_Id>
D04327

> <Synonyms>
Gloxazone (USAN/INN)
 Contrapar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gloxazone (USAN/INN)

> <Canonical_Smiles>
CCOC(C)\C(=N/NC(=N)S)\C=N\NC(=N)S

> <MMDid>
33594

> <Molecular_Formula>
C8H16N6OS2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.082701

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  9  1  1  1
  8 10  2  0
  7 11  1  0
  6 12  1  0
  9 13  1  0
 10 14  1  0
 14 15  1  0
 13 16  1  0
  2 18  1  0
  3 18  1  0
  4 18  1  0
 17 19  2  0
 10 20  1  0
 17 20  1  0
 13 21  1  1
 15 21  2  0
 14 22  2  0
  9 23  1  0
 16 23  1  0
 11 24  2  0
 12 25  2  0
 15 26  1  0
 16 27  2  0
  5 28  1  0
 22 28  1  0
  6 29  1  0
 11 29  1  0
  7 30  1  0
 23 30  1  0
 12 31  1  0
 18 31  1  0
  8 32  1  0
 17 32  1  0
M  END
> <Source_Id>
D04328

> <Synonyms>
Gloximonam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gloximonam (USAN/INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)O)\C2=CSC(=N)N2

> <MMDid>
33595

> <Molecular_Formula>
C18H25N5O8S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.142386

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  1
  4 11  1  1
  5 12  1  1
  6 13  1  1
  7 14  2  0
  7 15  1  0
M  CHG  2  15  -1  16   1
M  END
> <Source_Id>
D04330

> <Synonyms>
Gluceptate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gluceptate sodium (USAN)

> <Canonical_Smiles>
[Na+].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
33596

> <Molecular_Formula>
C7H13NaO8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.050815

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  2  0
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
D04332

> <Synonyms>
Gluconolactone (USP)
 D-Gluconolactone

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gluconolactone (USP)

> <Canonical_Smiles>
OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
33597

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  4  1  0
  3  5  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  1
  1  8  1  0
  4  9  1  1
  5 10  1  1
  6 11  1  0
  2 12  1  0
  6 12  1  0
M  END
> <Source_Id>
D04334

> <Synonyms>
Glucosamine (USAN/INN)
 D-Glucosamine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glucosamine (USAN/INN)

> <Canonical_Smiles>
N[C@@H]1C(O)O[C@@H](CO)[C@H](O)[C@H]1O

> <MMDid>
33598

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  7  9  1  0
  6 10  1  0
  7 10  1  0
M  END
> <Source_Id>
D04348

> <Synonyms>
Glyceol, iodinated (USAN)
 Organidin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glyceol, iodinated (USAN)

> <Canonical_Smiles>
CCC1COC(O1)C(C)I

> <MMDid>
33599

> <Molecular_Formula>
C7H13IO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.996023

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 36  1  0
 33 37  1  0
 34 38  1  0
 37 39  2  0
 38 40  2  0
 35 41  1  0
 37 41  1  0
 36 42  1  0
 38 42  1  0
M  END
> <Source_Id>
D04353

> <Synonyms>
Glycol distearate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycol distearate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
33600

> <Molecular_Formula>
C38H74O4

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.55871

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  1  0
  5 12  1  0
  9 12  2  0
  6 13  1  0
 11 13  2  0
 12 13  1  0
  7 14  1  0
  8 14  1  0
 10 15  2  0
 11 15  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 15 22  1  0
 18 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D04354

> <Synonyms>
Glyhexamide (USAN/INN)
 Subose (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glyhexamide (USAN/INN)

> <Canonical_Smiles>
OC(=NC1CCCCC1)NS(=O)(=O)c2ccc3CCCc3c2

> <MMDid>
33601

> <Molecular_Formula>
C16H22N2O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.135114

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  1 13  1  0
  9 13  2  0
 10 13  1  0
  7 14  1  0
  8 14  1  0
 11 15  2  0
 12 15  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 15 22  1  0
 18 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D04355

> <Synonyms>
Glyoctamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glyoctamide (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=NC2CCCCCCC2)O

> <MMDid>
33602

> <Molecular_Formula>
C16H24N2O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.150764

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  2  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 16  1  0
 12 17  1  0
 15 17  1  0
 15 18  2  0
  1 19  1  0
  2 19  1  0
 13 19  1  0
 15 20  1  0
 14 23  1  0
 18 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D04356

> <Synonyms>
Glyparamide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glyparamide (USAN)

> <Canonical_Smiles>
CN(C)c1ccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)O)cc1

> <MMDid>
33603

> <Molecular_Formula>
C15H16ClN3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.06009071

$$$$

  SciTegic01210910592D

 90 93  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  1 29  1  0
  2 29  1  0
 19 29  1  0
 11 30  2  0
 12 30  1  0
 20 30  1  0
 21 31  1  0
 23 31  2  0
 22 32  1  0
 24 32  2  0
 13 33  2  0
 14 33  1  0
  7 34  2  0
 31 34  1  0
  8 35  2  0
 34 35  1  0
 15 36  1  0
  9 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 27 42  1  0
 10 43  1  0
 25 44  1  0
 16 45  1  0
 26 46  1  0
 39 47  1  0
 36 48  1  0
 38 49  1  0
 40 50  1  0
 41 51  1  0
 42 52  1  0
 43 53  1  0
 37 54  1  0
 44 56  2  0
 55 57  2  0
 55 58  1  0
 24 59  1  0
 28 59  2  0
 17 60  1  0
 55 60  1  0
 23 61  1  0
 35 61  1  0
 25 62  1  0
 53 62  2  0
 26 63  1  0
 47 63  2  0
 28 64  1  0
 32 64  1  0
 36 65  1  0
 45 65  2  0
 38 66  1  0
 46 66  2  0
 37 67  1  0
 49 67  2  0
 39 68  1  0
 52 68  2  0
 40 69  1  0
 51 69  2  0
 41 70  1  0
 48 70  2  0
 42 71  1  0
 50 71  2  0
 18 72  1  0
 43 72  1  0
 54 72  1  0
 27 73  1  0
 33 74  1  0
 44 75  1  0
 45 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  1  0
 52 83  1  0
 53 84  1  0
 54 85  2  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
M  END
> <Source_Id>
D04361

> <Synonyms>
Gonadorelin acetate (USAN)
 Luteinizing (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gonadorelin acetate (USAN)

> <Canonical_Smiles>
O.CC(C)CC(N=C(O)CN=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NCC(=N)O)O)O.CC(=O)O

> <MMDid>
33604

> <Molecular_Formula>
C57H81N17O16

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
17

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1259.604723

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  7  9  1  0
  8 10  2  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
  3 19  1  0
 17 20  1  0
 18 21  1  0
 22 23  1  0
  7 27  2  0
  8 27  1  0
 25 27  1  0
  9 28  2  0
 10 28  1  0
 11 29  2  0
 12 29  1  0
 28 29  1  0
  4 30  1  0
 13 30  1  0
 14 31  2  0
 15 31  1  0
 17 32  1  0
 18 32  1  0
 16 33  1  0
 24 33  2  0
  5 34  1  0
  6 35  2  0
 24 36  1  0
 34 36  1  0
 26 37  1  0
 30 38  2  0
 35 38  1  0
 34 39  2  0
 31 40  1  0
 35 41  1  0
 38 42  1  0
 40 43  1  0
 40 44  1  0
 40 45  1  0
 19 46  2  0
 39 46  1  0
 20 47  1  0
 21 47  1  0
 22 47  1  0
 25 48  1  0
 32 48  1  0
 37 48  1  0
 26 49  1  0
 33 49  1  0
 39 49  1  0
 36 50  2  0
 37 51  2  0
  1 52  1  0
 23 52  1  0
M  END
> <Source_Id>
D04368

> <Synonyms>
Goxalapladib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Goxalapladib (USAN)

> <Canonical_Smiles>
COCCN1CCC(CC1)N(Cc2ccc(cc2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=CC(=O)c5cccnc45)CCc6cccc(F)c6F

> <MMDid>
33605

> <Molecular_Formula>
C40H39F5N4O3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
3

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.294232

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
  7 17  2  0
  8 18  2  0
 17 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  1  0
  1 20  1  0
 17 20  1  0
 12 21  1  0
 13 21  1  0
 14 22  1  0
 15 22  1  0
 16 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D04373

> <Synonyms>
Guaiapate (USAN/INN)
 Klamar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guaiapate (USAN/INN)

> <Canonical_Smiles>
COc1ccccc1OCCOCCOCCN2CCCCC2

> <MMDid>
33606

> <Molecular_Formula>
C18H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.209659

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5 10  2  0
  9 10  1  0
  6 11  1  0
  8 12  1  0
  1 13  1  0
  9 13  1  0
  7 14  1  0
 10 14  1  0
 18 19  2  0
 18 20  1  0
 17 22  2  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
 15 24  1  0
 19 24  1  0
 21 24  1  0
 16 25  1  0
 20 25  1  0
 21 25  1  0
 20 26  2  0
 21 27  2  0
M  END
> <Source_Id>
D04374

> <Synonyms>
Guaithylline (USAN)
 Guaifylline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guaithylline (USAN)

> <Canonical_Smiles>
COc1ccccc1OCC(O)CO.CN2C(=O)N(C)c3[nH]cnc3C2=O

> <MMDid>
33607

> <Molecular_Formula>
C17H22N4O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.153936

$$$$

  SciTegic01210910592D

 20 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  1  8  1  0
  2  8  2  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
  4 12  1  0
  9 12  1  0
  5 13  1  0
  6 13  1  0
  7 13  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D04376

> <Synonyms>
Guanacline sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanacline sulfate (USAN)

> <Canonical_Smiles>
O.O.CC1=CCN(CCNC(=N)N)CC1.OS(=O)(=O)O

> <MMDid>
33608

> <Molecular_Formula>
C9H24N4O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.141657

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  3  0
  6  9  2  0
  5 10  1  0
  6 10  1  0
  6 11  1  0
  7 11  1  0
M  END
> <Source_Id>
D04378

> <Synonyms>
Guancydine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guancydine (USAN)

> <Canonical_Smiles>
CCC(C)(C)NC(=N)NC#N

> <MMDid>
33609

> <Molecular_Formula>
C7H14N4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.121846

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
 10 13  1  0
  7 14  1  0
  8 14  1  0
  9 14  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D04382

> <Synonyms>
Guanethidine sulfate (JP15)
 Guanethidine monosulfate (USP)
 Ismelin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanethidine sulfate (JP15)

> <Canonical_Smiles>
NC(=N)NCCN1CCCCCCC1.OS(=O)(=O)O

> <MMDid>
33610

> <Molecular_Formula>
C10H24N4O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.151827

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  7  2  0
  3  7  1  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
  4 14  1  0
  6 14  1  0
 10 14  1  0
 15 16  1  0
 17 18  1  0
 15 21  2  0
 17 21  1  0
 19 22  2  0
 20 22  1  0
 21 22  1  0
 16 23  2  0
 19 23  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 18 28  1  0
 20 28  1  0
 24 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D04384

> <Synonyms>
Guanisoquin sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanisoquin sulfate (USAN)

> <Canonical_Smiles>
NC(=N)N1CCc2ccc(Br)cc2C1.NC(=N)N3CCc4ccc(Br)cc4C3.OS(=O)(=O)O

> <MMDid>
33611

> <Molecular_Formula>
C20H26Br2N6O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.0103002

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  6  8  2  0
  7  8  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  4 14  1  0
  9 15  1  0
 14 15  1  0
  5 16  1  0
  8 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 18 22  1  0
 19 23  2  0
 22 24  2  0
 23 24  1  0
 22 26  1  0
 23 27  1  0
 25 28  2  0
 25 29  1  0
 20 30  1  0
 25 31  1  0
 30 31  1  0
 21 32  1  0
 24 32  1  0
 33 37  1  0
 34 37  1  0
 35 37  2  0
 36 37  2  0
M  END
> <Source_Id>
D04386

> <Synonyms>
Guanoclor sulfate (USAN)
 Vatensol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanoclor sulfate (USAN)

> <Canonical_Smiles>
NC(=N)NNCCOc1c(Cl)cccc1Cl.NC(=N)NNCCOc2c(Cl)cccc2Cl.OS(=O)(=O)O

> <MMDid>
33612

> <Molecular_Formula>
C18H26Cl4N8O6S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.04501384

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  7 12  1  0
  9 12  1  0
M  END
> <Source_Id>
D04387

> <Synonyms>
Guanoctine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanoctine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)CC(C)(C)NC(=N)N

> <MMDid>
33613

> <Molecular_Formula>
C9H22ClN3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.15022471

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  4 12  2  0
  8 13  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
M  END
> <Source_Id>
D04398

> <Synonyms>
Guanoxabenz (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanoxabenz (USAN/INN)

> <Canonical_Smiles>
ONC(=N)N\N=C\c1c(Cl)cccc1Cl

> <MMDid>
33614

> <Molecular_Formula>
C8H8Cl2N4O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.00751642

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  7  1  0
  3  8  2  0
  4  9  2  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 10 13  1  0
  6 14  1  0
  8 14  1  0
  7 15  1  0
  9 15  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 20 22  1  0
 21 22  1  0
 18 23  2  0
 19 24  2  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 25 28  1  0
 21 29  1  0
 23 29  1  0
 22 30  1  0
 24 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D04399

> <Synonyms>
Guanoxan sulfate (USAN)
 Envacar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanoxan sulfate (USAN)

> <Canonical_Smiles>
NC(=N)NCC1COc2ccccc2O1.NC(=N)NCC3COc4ccccc4O3.OS(=O)(=O)O

> <MMDid>
33615

> <Molecular_Formula>
C20H28N6O8S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.168935

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  2  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D04400

> <Synonyms>
Anhydrous monobasic sodium phosphate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anhydrous monobasic sodium phosphate

> <Canonical_Smiles>
[Na+].OP(=O)(O)[O-]

> <MMDid>
33616

> <Molecular_Formula>
H2NaO4P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.958842

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
  9 14  1  0
 15 16  2  0
 15 17  1  0
 16 19  1  0
 17 20  2  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 24 27  1  0
 22 28  1  0
 23 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D04401

> <Synonyms>
Guanoxyfen sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanoxyfen sulfate (USAN)

> <Canonical_Smiles>
NC(=N)NCCCOc1ccccc1.NC(=N)NCCCOc2ccccc2.OS(=O)(=O)O

> <MMDid>
33617

> <Molecular_Formula>
C20H32N6O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.210405

$$$$

  SciTegic01210910592D

 91 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
  8 20  1  0
  9 21  1  0
  1 31  1  0
  2 31  1  0
 22 31  1  0
 14 32  2  0
 15 32  1  0
 23 32  1  0
 24 33  1  0
 26 33  2  0
 25 34  1  0
 27 34  2  0
 16 35  2  0
 17 35  1  0
 10 36  2  0
 33 36  1  0
 11 37  2  0
 36 37  1  0
 18 38  1  0
 12 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 29 45  1  0
 13 46  1  0
 19 47  1  0
 38 48  1  0
 40 49  1  0
 41 50  1  0
 42 51  1  0
 43 52  1  0
 44 53  1  0
 45 54  1  0
 46 55  1  0
 39 56  1  0
  3 59  1  0
  4 59  1  0
  5 59  1  0
 57 60  2  0
 57 61  1  0
 58 62  2  0
 27 63  1  0
 30 63  2  0
 20 64  1  0
 57 64  1  0
 26 65  1  0
 37 65  1  0
 30 66  1  0
 34 66  1  0
 38 67  1  0
 47 67  2  0
 39 68  1  0
 49 68  2  0
 40 69  1  0
 54 69  2  0
 41 70  1  0
 53 70  2  0
 42 71  1  0
 52 71  2  0
 43 72  1  0
 48 72  2  0
 44 73  1  0
 51 73  2  0
 45 74  1  0
 50 74  2  0
 55 75  2  0
 58 76  1  0
 75 76  1  0
 21 77  1  0
 46 77  1  0
 56 77  1  0
 28 78  1  0
 35 79  1  0
 47 80  1  0
 48 81  1  0
 49 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 53 86  1  0
 54 87  1  0
 55 88  1  0
 56 89  2  0
 58 90  1  0
 29 91  1  0
 59 91  1  0
M  END
> <Source_Id>
D04405

> <Synonyms>
Goserelin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Goserelin (USAN/INN)

> <Canonical_Smiles>
CC(C)CC(N=C(O)C(COC(C)(C)C)N=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NNC(=N)O)O)O

> <MMDid>
33618

> <Molecular_Formula>
C59H84N18O14

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
18

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1268.641442

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
 13  2  1  1
  8 13  1  0
  6 14  1  0
  9 14  1  0
 15  8  1  1
 16 10  1  1
 15 16  1  0
  9 17  2  0
 10 18  1  0
 17 18  1  0
 11 19  1  0
 12 20  1  0
  5 21  1  0
 22  3  1  1
  7 22  1  0
 17 22  1  0
 23  4  1  1
 11 23  1  0
 15 23  1  0
 16 24  1  0
 19 24  1  0
 22 24  1  0
 13 25  1  0
 20 25  1  0
 23 25  1  0
 12 26  1  0
 18 27  1  1
 24 28  1  1
 14 29  2  0
 19 30  1  1
 20 31  2  0
 21 32  2  0
 21 33  1  0
 25 33  1  1
M  END
> <Source_Id>
D04409

> <Synonyms>
Halobetasol propionate (USAN)
 Ulobetasol propionate
 Ultravate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halobetasol propionate (USAN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)CCl

> <MMDid>
33619

> <Molecular_Formula>
C25H31ClF2O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.18280911

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 12  1  0
  5 13  2  0
  6 13  1  0
  3 14  1  0
 11 14  2  0
  7 15  2  0
  8 15  1  0
  4 16  2  0
 11 16  1  0
 13 17  1  0
 17 18  1  0
 14 19  1  0
 15 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  1  0
  9 24  1  0
 12 24  2  0
 12 25  1  0
 18 26  2  0
 10 27  1  0
 18 27  1  0
 16 28  1  0
 17 28  1  0
M  END
> <Source_Id>
D04411

> <Synonyms>
Halofenate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halofenate (USAN/INN)

> <Canonical_Smiles>
CC(=NCCOC(=O)C(Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2)O

> <MMDid>
33620

> <Molecular_Formula>
C19H17ClF3NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.07982131

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  4  9  1  0
  7  9  1  0
  5 10  1  0
  6 11  2  0
  5 12  2  0
 11 12  1  0
  6 13  1  0
 10 13  2  0
 14  4  1  1
  2 15  1  0
 14 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  3 19  1  0
 14 19  1  0
  8 20  2  0
 13 20  1  0
  7 21  1  0
  8 21  1  0
 16 21  1  0
  9 22  2  0
 15 23  1  1
 16 24  2  0
M  END
> <Source_Id>
D04413

> <Synonyms>
Halofuginone hydrobromide (USAN)
 Stenorol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halofuginone hydrobromide (USAN)

> <Canonical_Smiles>
Br.O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O

> <MMDid>
33621

> <Molecular_Formula>
C16H18Br2ClN3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.94034491

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  1 12  1  0
  4 13  1  0
 10 13  1  0
 14 11  1  1
 15  5  1  1
 14 15  1  0
 16  6  1  1
 14 16  1  0
 10 17  2  0
 11 18  1  0
 17 18  1  0
 19  2  1  1
  7 19  1  0
 15 19  1  0
 17 19  1  0
 20  3  1  1
  8 20  1  0
 16 20  1  0
  9 21  1  0
 12 21  1  0
 20 21  1  0
 21 22  1  1
 18 23  1  1
 12 24  2  0
 13 25  2  0
M  END
> <Source_Id>
D04414

> <Synonyms>
Haloprogesterone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Haloprogesterone (USAN/INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(Br)CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33622

> <Molecular_Formula>
C21H28BrFO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1256708

$$$$

  SciTegic01210910592D

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source_Id>
D04433

> <Synonyms>
Hetaflur (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hetaflur (USAN/INN)

> <Canonical_Smiles>
F.CCCCCCCCCCCCCCCCN

> <MMDid>
33623

> <Molecular_Formula>
C16H36FN

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.2831772

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  6 12  2  0
  7 14  2  0
  8 14  1  0
 10 15  1  0
 13 15  1  0
  9 16  2  0
 14 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 15 22  1  0
 17 22  1  0
 12 23  1  0
 16 23  1  0
M  CHG  2  19   1  24  -1
M  END
> <Source_Id>
D04434

> <Synonyms>
Heteronium bromide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Heteronium bromide (USAN/INN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(c2ccccc2)c3cccs3

> <MMDid>
33624

> <Molecular_Formula>
C18H22BrNO3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.0503776

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  5  6  1  0
  7 11  2  0
  8 12  2  0
  9 13  2  0
 10 14  2  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  2  0
 18 28  2  0
 27 28  1  0
 19 29  2  0
 20 30  2  0
 29 30  1  0
 21 31  2  0
 27 31  1  0
 22 32  2  0
 28 32  1  0
 23 33  2  0
 29 33  1  0
 24 34  2  0
 30 34  1  0
 31 35  1  0
 32 35  1  0
 33 36  1  0
 34 36  1  0
  1 37  1  0
  2 37  1  0
 25 37  1  0
 35 37  1  0
  3 38  1  0
  4 38  1  0
 26 38  1  0
 36 38  1  0
M  CHG  4  37   1  38   1  39  -1  40  -1
M  END
> <Source_Id>
D04435
DB00941

> <Synonyms>
Hexafluorenium bromide (USAN)
 Hexafluronium bromide (INN)
 Mylaxen (TN)
Hexafluronium bromide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Hexafluorenium bromide (USAN)

> <Canonical_Smiles>
[Br-].[Br-].C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2c3ccccc13)C4c5ccccc5c6ccccc46

> <MMDid>
33625

> <Molecular_Formula>
C36H42Br2N2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.1714732

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6 10  1  0
  9 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  8 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D04436

> <Synonyms>
Hexaminolevulinate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexaminolevulinate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCOC(=O)CCC(=O)CN

> <MMDid>
33626

> <Molecular_Formula>
C11H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.12882171

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
 10 12  1  0
 11 13  1  0
  8 20  1  0
 12 20  1  0
 14 20  1  0
  9 21  1  0
 13 21  1  0
 15 21  1  0
  5 22  1  0
 16 22  1  0
 17 22  1  0
 14 23  1  0
 16 23  1  0
 18 23  1  0
 15 24  1  0
 17 24  1  0
 19 24  1  0
 18 25  1  0
 19 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D04437

> <Synonyms>
Hexedine (USAN/INN)
 Sterisol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexedine (USAN/INN)

> <Canonical_Smiles>
CCCCC(CC)CN1CN2CN(CC(CC)CCCC)CC2(C)C1

> <MMDid>
33627

> <Molecular_Formula>
C22H45N3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.361347

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  9 15  1  0
 10 16  1  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 17 23  1  0
 18 24  2  0
 19 25  1  0
 20 26  2  0
 23 27  2  0
 24 27  1  0
 25 28  2  0
 26 28  1  0
 21 29  1  0
 22 30  1  0
  1 31  1  0
 11 31  1  0
 13 31  1  0
  2 32  1  0
 12 32  1  0
 14 32  1  0
 29 33  2  0
 30 34  2  0
  3 35  1  0
 23 35  1  0
  4 36  1  0
 24 36  1  0
  5 37  1  0
 25 37  1  0
  6 38  1  0
 26 38  1  0
  7 39  1  0
 27 39  1  0
  8 40  1  0
 28 40  1  0
 15 41  1  0
 29 41  1  0
 16 42  1  0
 30 42  1  0
M  END
> <Source_Id>
D04438

> <Synonyms>
Hexobendine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexobendine (USAN/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2

> <MMDid>
33628

> <Molecular_Formula>
C30H44N2O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.299598

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  4  5  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source_Id>
D04439
DB03564
DB03684

> <Synonyms>
Hexylene glycol (NF)
(4r)-2-Methylpentane-2,4-Diol
2-Methyl-2,4-Pentanediol

> <Source>
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Hexylene glycol (NF)

> <Canonical_Smiles>
CC(O)CC(C)(C)O

> <MMDid>
33629

> <Molecular_Formula>
C6H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.09938

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6 10  1  0
  7 10  1  0
  8 11  1  0
  9 11  2  0
  9 12  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
M  END
> <Source_Id>
D04441

> <Synonyms>
Hexylresorcinol (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexylresorcinol (USP)

> <Canonical_Smiles>
CCCCCCc1ccc(O)cc1O

> <MMDid>
33630

> <Molecular_Formula>
C12H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.13068

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  8  1  0
M  END
> <Source_Id>
D04444
DB05381
DB05891

> <Synonyms>
Histamine dihydrochloride (USAN)
histamine dihydrochloride
HD-O

> <Source>
KEGG_Drug
DrugBank
DrugBank

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Histamine dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.NCCc1cnc[nH]1

> <MMDid>
33631

> <Molecular_Formula>
C5H11Cl2N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.03300242

$$$$

  SciTegic01210910592D

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  8  1  0
  9 13  1  0
 10 13  1  0
 11 13  1  0
 12 13  2  0
 14 18  1  0
 15 18  1  0
 16 18  1  0
 17 18  2  0
M  END
> <Source_Id>
D04445
DB00667

> <Synonyms>
Histamine phosphate (USP)
 Histamine phosphate (TN)
Histamine Phosphate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Histamine phosphate (USP)

> <Canonical_Smiles>
NCCc1cnc[nH]1.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
33632

> <Molecular_Formula>
C5H15N3O8P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.033441

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  1  0
 10 12  1  0
  6 13  2  0
  7 14  2  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
  3 16  1  0
  9 16  1  0
 10 16  1  0
 14 17  1  0
 15 18  2  0
 12 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D04450

> <Synonyms>
Homosalate (USP/INN)
 Eusolex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Homosalate (USP/INN)

> <Canonical_Smiles>
CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O

> <MMDid>
33633

> <Molecular_Formula>
C16H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.156895

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  1  0
  6  8  1  0
  9 13  2  0
 10 14  2  0
 13 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
 13 17  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  2  0
 14 20  1  0
 12 21  1  0
 17 21  2  0
  5 22  1  0
  6 22  1  0
 17 22  1  0
  7 23  1  0
  8 23  1  0
 18 23  1  0
 18 24  2  0
 19 25  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 16 27  1  0
 11 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D04452

> <Synonyms>
Hoquizil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hoquizil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)(C)O)c2cc1OC

> <MMDid>
33634

> <Molecular_Formula>
C19H27ClN4O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.16699871

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  END
> <Source_Id>
D04467

> <Synonyms>
Hydrocortisone hemisuccinate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone hemisuccinate (USP)

> <Canonical_Smiles>
O.C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
33635

> <Molecular_Formula>
C25H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.235935

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  6  8  1  0
  4  9  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
D04473

> <Synonyms>
Hydroxyamphetamine hydrobromide (USP)
 Paredrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxyamphetamine hydrobromide (USP)

> <Canonical_Smiles>
Br.CC(N)Cc1ccc(O)cc1

> <MMDid>
33636

> <Molecular_Formula>
C9H14BrNO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.0258766

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  2 11  1  0
  8 11  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
  8 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D04476

> <Synonyms>
Hydroxyphenamate (USAN)
 Oxyfenamate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxyphenamate (USAN)

> <Canonical_Smiles>
CCC(O)(COC(=N)O)c1ccccc1

> <MMDid>
33637

> <Molecular_Formula>
C11H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.105194

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 16 11  1  1
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
M  END
> <Source_Id>
D04479

> <Synonyms>
Hyoscyamine hydrobromide (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hyoscyamine hydrobromide (USP)

> <Canonical_Smiles>
Br.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@@H](CO)c3ccccc3

> <MMDid>
33638

> <Molecular_Formula>
C17H24BrNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.0939566

$$$$

  SciTegic01210910592D

 21 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 12 11  1  1
 12 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 17 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Source_Id>
D04480

> <Synonyms>
L-Glutamic acid - L-alanine - glycine mixt
 Paraprost (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
L-Glutamic acid - L-alanine - glycine mixt

> <Canonical_Smiles>
C[C@@H](N)C(=O)O.NCC(=O)O.N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
33639

> <Molecular_Formula>
C10H21N3O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.132867

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  7  1  0
  3  7  1  0
  2  8  1  0
  4  9  1  0
  8  9  2  0
  5 10  1  0
  6 11  2  0
  5 12  2  0
  8 12  1  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
  6 17  1  0
  7 17  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
M  END
> <Source_Id>
D04485

> <Synonyms>
Ibafloxacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibafloxacin (USAN/INN)

> <Canonical_Smiles>
CC1CCc2c(C)c(F)cc3C(=O)C(=CN1c23)C(=O)O

> <MMDid>
33640

> <Molecular_Formula>
C15H14FNO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.0957722

$$$$

  SciTegic01210910592D

 21 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
  9 18  1  0
 12 18  1  0
 13 18  1  0
 14 18  2  0
  9 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
M  CHG  2  12  -1  20   1
M  END
> <Source_Id>
D04486

> <Synonyms>
Ibandronate sodium (USAN)
 Ibandronate sodium monohydrate
 Boniva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibandronate sodium (USAN)

> <Canonical_Smiles>
O.[Na+].CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]

> <MMDid>
33641

> <Molecular_Formula>
C9H24NNaO8P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.087488

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  8  9  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
  6 13  1  0
  8 13  1  0
 10 13  2  0
  7 14  1  0
 10 15  1  0
 14 15  2  0
 11 16  1  0
 12 17  1  0
  5 18  1  0
  9 18  1  0
 16 19  2  0
 17 20  2  0
 14 21  1  0
 16 21  1  0
 15 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D04488

> <Synonyms>
Ibopamine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibopamine (USAN/INN)

> <Canonical_Smiles>
CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1

> <MMDid>
33642

> <Molecular_Formula>
C17H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.178359

$$$$

  SciTegic01210910592D

 32 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 19 21  1  0
 20 22  2  0
 16 24  1  0
 17 24  1  0
 23 24  1  0
 18 25  1  0
 19 26  2  0
 20 26  1  0
 23 26  1  0
 21 27  2  0
 22 27  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  CHG  4  15  -1  30  -1  31   3  32  -1
M  END
> <Source_Id>
D04490

> <Synonyms>
Ibuprofen aluminum (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibuprofen aluminum (USAN)

> <Canonical_Smiles>
[OH-].[Al+3].CC(C)Cc1ccc(cc1)C(C)C(=O)[O-].CC(C)Cc2ccc(cc2)C(C)C(=O)[O-]

> <MMDid>
33643

> <Molecular_Formula>
C26H35AlO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.22998844

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  1  0
  9 21  2  0
 10 21  1  0
 18 21  1  0
 11 22  2  0
 23 19  1  1
 12 24  2  0
 22 24  1  0
 17 25  1  0
 23 26  1  0
  1 27  1  0
  2 27  1  0
 17 27  1  0
 13 28  1  0
 14 28  1  0
 20 28  1  0
 22 28  1  0
 27 29  1  0
 23 30  1  0
 25 30  2  0
 15 31  1  0
 16 31  1  0
 26 31  1  0
 20 32  1  0
 24 32  1  0
 25 33  1  0
 26 34  2  0
 18 37  1  0
 19 37  1  0
  3 38  1  0
 32 38  1  0
 35 38  2  0
 36 38  2  0
 39 43  1  0
 40 43  1  0
 41 43  2  0
 42 43  2  0
M  END
> <Source_Id>
D04491

> <Synonyms>
Ibutamoren mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibutamoren mesylate (USAN)

> <Canonical_Smiles>
CC(C)(N)CC(=N[C@@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C)O.CS(=O)(=O)O

> <MMDid>
33644

> <Molecular_Formula>
C29H42N4O8S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.244408

$$$$

  SciTegic01210910592D

 96101  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1 10  1  0
  3 11  1  0
  2 12  1  0
  9 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  4 17  1  0
  8 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  2  0
 10 32  2  0
 24 32  1  0
 33 11  1  1
 25 33  1  0
 12 34  2  0
 29 34  1  0
 32 34  1  0
 26 35  1  0
 30 35  1  0
 13 36  2  0
 27 36  1  0
 14 37  1  0
 38 15  1  1
 39 16  1  1
 40 27  1  1
 41 31  1  1
 42 17  1  1
 33 42  1  0
 18 43  1  0
 26 44  1  0
 25 45  1  0
 24 46  1  0
 28 47  1  0
 37 48  1  0
 40 49  1  0
 44 50  1  1
 45 51  1  0
 38 52  1  0
 41 53  1  0
 43 54  1  1
 46 55  1  1
 39 56  1  0
 37 60  1  1
 57 61  2  0
 57 62  1  0
 58 63  2  0
 58 64  1  0
 59 65  2  0
 59 66  1  0
 19 67  1  0
 57 67  1  0
 20 68  1  0
 58 68  1  0
 21 69  1  0
 59 69  1  0
 28 70  1  0
 50 70  2  0
 40 71  1  0
 47 71  2  0
 38 72  1  0
 48 72  2  0
 39 73  1  0
 51 73  2  0
 41 74  1  0
 49 74  2  0
 22 75  1  0
 43 75  1  0
 52 75  1  0
 29 76  1  0
 46 76  1  0
 53 76  1  0
 30 77  1  0
 44 77  1  0
 54 77  1  0
 42 78  1  0
 45 78  1  0
 55 78  1  0
 31 79  1  0
 35 80  1  1
 47 81  1  0
 48 82  1  0
 49 83  1  0
 50 84  1  0
 51 85  1  0
 52 86  2  0
 53 87  2  0
 54 88  2  0
 55 89  2  0
 56 90  2  0
 56 91  1  0
 23 92  1  0
 36 92  1  0
 93 94  1  0
 94 95  2  0
 94 96  1  0
M  END
> <Source_Id>
D04492

> <Synonyms>
Icatibant acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Icatibant acetate (USAN)

> <Canonical_Smiles>
CC(=O)O.N[C@@H](CCCNC(=N)N)C(=N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=NCC(=N[C@H](Cc3cccs3)C(=N[C@H](CO)C(=O)N4Cc5ccccc5C[C@H]4C(=O)N6[C@@H]7CCCC[C@@H]7CC6C(=N[C@H](CCCNC(=N)N)C
(=O)O)O)O)O)O)O

> <MMDid>
33645

> <Molecular_Formula>
C61H93N19O15S

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
19

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1363.681927

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  5  7  2  0
  8  9  2  0
  4 10  1  0
  5 11  1  0
  1 15  1  0
  8 15  1  0
  9 16  1  0
 12 16  1  0
 13 16  2  0
 12 17  1  0
 14 17  2  0
  6 18  1  0
  7 19  1  0
 18 19  2  0
 17 20  1  0
 11 22  2  0
 18 22  1  0
 10 23  1  0
 21 23  2  0
 13 24  1  0
 15 24  2  0
 14 25  1  0
 21 25  1  0
 20 26  2  0
 21 26  1  0
 20 27  1  0
  2 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D04494

> <Synonyms>
Icotidine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Icotidine (USAN)

> <Canonical_Smiles>
COc1cccnc1CCCCN=C2NC=C(Cc3ccc(C)nc3)C(=N2)O

> <MMDid>
33646

> <Molecular_Formula>
C21H25N5O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.200825

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
  6 18  1  0
  7 19  1  0
 20 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  2  0
 15 25  1  0
 16 26  2  0
 17 26  1  0
  2 27  1  0
 22 27  1  0
 23 28  1  0
 24 28  1  0
 27 28  2  0
 25 29  1  0
 18 30  1  0
 19 30  1  0
 20 30  1  0
 21 31  1  0
 26 31  1  0
M  END
> <Source_Id>
D04496

> <Synonyms>
Idoxifene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Idoxifene (USAN/INN)

> <Canonical_Smiles>
CC\C(=C(/c1ccc(I)cc1)\c2ccc(OCCN3CCCC3)cc2)\c4ccccc4

> <MMDid>
33647

> <Molecular_Formula>
C28H30INO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.137207

$$$$

  SciTegic01210910592D

 52 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
  2 19  1  0
  3 19  1  0
  4 20  1  0
 17 20  1  0
 21  5  1  1
 16 21  1  0
 22  6  1  1
 23  7  1  1
 24  8  1  1
 25  9  1  1
 16 26  1  0
 27 15  1  1
 18 28  1  0
 26 29  1  0
 20 30  2  0
 22 30  1  0
 23 31  1  0
 24 31  1  0
 22 32  1  0
 25 33  1  0
 23 34  1  0
 24 35  1  0
 29 36  1  0
 37 10  1  1
 18 37  1  0
 33 37  1  0
 38 11  1  1
 17 38  1  0
 34 38  1  0
 39 12  1  1
 27 39  1  0
 32 39  1  0
 13 40  1  0
 19 40  1  0
 26 40  1  1
 29 41  1  1
 32 42  1  1
 33 43  1  1
 35 44  2  0
 39 45  1  0
 14 46  1  0
 37 46  1  0
 21 47  1  0
 36 47  1  0
 25 48  1  0
 28 48  1  0
 27 49  1  0
 35 49  1  0
 28 50  1  1
 31 50  1  1
 34 51  1  1
 36 51  1  1
 30 52  1  0
 38 52  1  0
M  END
> <Source_Id>
D04497

> <Synonyms>
Idremcinal (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Idremcinal (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C(C)C)[C@@]4(C)CC(=C(O4)[C@@H](C)[C@H](O)[C@]1(C)O)C

> <MMDid>
33648

> <Molecular_Formula>
C39H69NO12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.481979

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  1 10  2  0
  2 10  1  0
  3 11  1  0
  7 11  1  0
  7 12  2  0
  9 12  1  0
 10 12  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  8 14  2  0
  8 15  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
  9 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D04498
DB04915

> <Synonyms>
Idronoxil (USAN/INN)
Phenoxodiol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Idronoxil (USAN/INN)

> <Canonical_Smiles>
Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2

> <MMDid>
33649

> <Molecular_Formula>
C15H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.078645

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
 10 11  1  0
  9 12  1  0
  6 13  1  0
  7 16  2  0
  9 16  1  0
  8 17  2  0
 14 17  1  0
 16 17  1  0
 18 14  1  1
 15 19  2  0
 20 10  1  1
 18 20  1  0
 21 11  1  1
 12 22  1  0
 18 23  1  0
 21 23  1  0
 19 24  1  0
 23 25  1  1
 13 26  1  0
 24 26  2  0
 19 27  1  0
 25 27  2  0
 22 28  2  0
 22 29  1  0
 24 30  1  0
 15 31  1  0
 25 31  1  0
 20 32  1  0
 21 32  1  0
M  END
> <Source_Id>
D04500

> <Synonyms>
Ifetroban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ifetroban (USAN/INN)

> <Canonical_Smiles>
CCCCCN=C(O)c1coc(n1)[C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@@H]4CC[C@@H]2O4

> <MMDid>
33650

> <Molecular_Formula>
C25H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.231123

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
 10 11  1  0
  9 12  1  0
  6 13  1  0
  7 16  2  0
  9 16  1  0
  8 17  2  0
 14 17  1  0
 16 17  1  0
 18 14  1  1
 15 19  2  0
 20 10  1  1
 18 20  1  0
 21 11  1  1
 12 22  1  0
 18 23  1  0
 21 23  1  0
 19 24  1  0
 23 25  1  1
 13 26  1  0
 24 26  2  0
 19 27  1  0
 25 27  2  0
 22 28  2  0
 22 29  1  0
 24 30  1  0
 15 31  1  0
 25 31  1  0
 20 32  1  0
 21 32  1  0
M  CHG  2  29  -1  33   1
M  END
> <Source_Id>
D04501

> <Synonyms>
Ifetroban sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ifetroban sodium (USAN)

> <Canonical_Smiles>
[Na+].CCCCCN=C(O)c1coc(n1)[C@H]2[C@@H]3CC[C@H](O3)[C@H]2Cc4ccccc4CCC(=O)[O-]

> <MMDid>
33651

> <Molecular_Formula>
C25H31N2NaO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.213068

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
 10 13  2  0
  8 14  1  0
  9 15  2  0
 16 17  1  0
 10 18  1  0
 11 20  2  0
 12 20  1  0
 13 20  1  0
 16 21  1  0
 17 21  1  0
 19 21  1  0
 14 22  2  0
 15 22  1  0
  3 23  1  0
 18 23  1  0
 22 23  1  0
  2 24  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D04502

> <Synonyms>
Igmesine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Igmesine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC(C\C=C\c1ccccc1)(N(C)CC2CC2)c3ccccc3

> <MMDid>
33652

> <Molecular_Formula>
C23H30ClN

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.20667671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  6  2  0
  5  7  2  0
  2  8  1  0
  3  9  1  0
  4 12  1  0
  5 12  1  0
 10 12  2  0
  6 13  1  0
 10 14  1  0
 13 14  2  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 15 16  1  0
 15 17  2  0
 11 18  1  0
 13 18  1  0
 11 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D04503

> <Synonyms>
Ilepcimide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ilepcimide (USAN/INN)

> <Canonical_Smiles>
O=C(\C=C\c1ccc2OCOc2c1)N3CCCCC3

> <MMDid>
33653

> <Molecular_Formula>
C15H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.120844

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 19 22  1  0
 23 26  1  0
 24 26  1  0
 25 26  1  0
  2 27  1  0
  3 27  1  0
  4 27  1  0
 20 27  1  0
  5 30  1  0
 23 30  1  0
 21 31  1  0
 24 32  1  0
 28 33  2  0
 29 33  1  0
 31 33  1  0
 32 33  1  0
 22 34  1  0
 25 34  1  0
M  CHG  2  27   1  29  -1
M  END
> <Source_Id>
D04504

> <Synonyms>
Ilmofosine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ilmofosine (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C

> <MMDid>
33654

> <Molecular_Formula>
C26H56NO5PS

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.361682

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  4  6  1  0
  5  7  2  0
  4  8  2  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  2 10  2  0
  6 11  1  0
 10 12  1  0
 11 12  2  0
 11 13  1  0
  7 15  1  0
  8 16  1  0
 14 17  2  0
  9 18  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 13 20  2  0
 14 21  1  0
  3 22  1  0
 10 22  1  0
M  END
> <Source_Id>
D04506

> <Synonyms>
Ilonidap (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ilonidap (USAN/INN)

> <Canonical_Smiles>
OC(=N)N1C(=O)\C(=C(/O)\c2cccs2)\c3cc(F)c(Cl)cc13

> <MMDid>
33655

> <Molecular_Formula>
C14H8ClFN2O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.99281991

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
  9 10  1  0
  6 12  1  0
 11 12  2  0
  8 13  1  0
 11 13  1  0
  7 14  1  0
 10 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D04507

> <Synonyms>
Imafen hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imafen hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1CN2C(CNC2=N1)c3ccccc3

> <MMDid>
33656

> <Molecular_Formula>
C11H14ClN3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.08762471

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
 12 15  2  0
 13 16  2  0
 15 16  1  0
  8 17  1  0
  9 17  1  0
 11 17  1  0
 13 18  1  0
M  END
> <Source_Id>
D04508

> <Synonyms>
Imazodan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imazodan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1=NN=C(CC1)c2ccc(cc2)n3ccnc3

> <MMDid>
33657

> <Molecular_Formula>
C13H13ClN4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.07778871

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
 10 13  1  0
 12 13  2  0
 11 14  1  0
 12 15  1  0
 14 15  2  0
 13 18  1  0
 16 18  2  0
 14 19  1  0
 17 19  2  0
 16 20  1  0
 17 21  1  0
  5 24  1  0
 15 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 20 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
 21 30  1  0
 23 30  2  0
 27 30  1  0
 28 30  1  0
 16 31  1  0
 17 32  1  0
M  END
> <Source_Id>
D04509

> <Synonyms>
Imcarbofos (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imcarbofos (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(NC(=Nc1ccc(N=C(S)NP(=O)(OCC)OCC)c(OC)c1)S)OCC

> <MMDid>
33658

> <Molecular_Formula>
C17H30N4O7P2S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.103117

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 10  1  0
  3 13  1  0
 11 13  2  0
  4 14  1  0
 12 14  2  0
  5 15  2  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
  7 20  1  0
 17 20  2  0
  8 21  1  0
 17 21  1  0
  9 22  1  0
 18 22  2  0
 10 23  1  0
 18 23  1  0
 15 24  1  0
 19 24  2  0
 16 25  1  0
 19 25  1  0
 19 26  1  0
M  END
> <Source_Id>
D04512

> <Synonyms>
Imidocarb hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imidocarb hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.OC(=Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4

> <MMDid>
33659

> <Molecular_Formula>
C19H22Cl2N6O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.12321442

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1 12  1  0
  8 12  2  0
  1 13  1  0
  9 13  2  0
  4 14  1  0
  8 14  1  0
  5 15  1  0
  9 15  1  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
 11 17  1  0
  2 18  1  0
  4 18  1  0
 10 18  1  0
  3 19  1  0
  5 19  1  0
 11 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  2  0
 11 27  2  0
M  END
> <Source_Id>
D04513

> <Synonyms>
Imidurea (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imidurea (NF)

> <Canonical_Smiles>
OCN1C(NC(=NCN=C(O)NC2N(CO)C(=O)N=C2O)O)C(=NC1=O)O

> <MMDid>
33660

> <Molecular_Formula>
C11H16N8O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
8

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.109112

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 11  1  0
 10 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
  9 14  1  0
  7 15  1  0
 14 15  2  0
  2 16  1  0
  8 16  1  0
 14 16  1  0
 10 17  1  0
 12 17  1  0
 11 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D04514

> <Synonyms>
Imiloxan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imiloxan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCn1ccnc1CC2COc3ccccc3O2

> <MMDid>
33661

> <Molecular_Formula>
C14H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.09785571

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  6  1  1  1
  7  4  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  1
 10 12  1  0
  5 13  2  0
  2 14  1  0
  5 14  1  0
  7 15  1  0
 10 15  1  0
 11 15  1  0
  6 16  1  0
 11 17  2  0
 12 18  2  0
 12 19  1  0
  3 20  1  0
  8 20  1  0
M  END
> <Source_Id>
D04515

> <Synonyms>
Imipenem (INN)
 Imipenem anhydrous

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imipenem (INN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N

> <MMDid>
33662

> <Molecular_Formula>
C12H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.093978

$$$$

  SciTegic01210910592D

 25 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  1 11  1  0
  3 12  1  0
  7 12  2  0
  8 13  1  0
 11 13  2  0
 14 15  2  0
  7 16  1  0
  9 16  2  0
  4 17  1  0
 14 17  1  0
  5 18  1  0
 14 18  1  0
 10 19  2  0
 11 19  1  0
  9 20  1  0
 12 20  1  0
 10 21  1  0
 13 21  1  0
  6 22  1  0
  8 22  1  0
M  END
> <Source_Id>
D04517

> <Synonyms>
Impromidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Impromidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cl.Cc1nc[nH]c1CSCCNC(=N)NCCCc2cnc[nH]2

> <MMDid>
33663

> <Molecular_Formula>
C14H26Cl3N7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.10359713

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  7  1  0
  4  7  1  0
  8  4  1  1
  5  8  1  0
  9  5  1  1
  6  9  1  0
  3 10  2  0
  6 11  1  0
  7 12  2  0
 10 12  1  0
  8 13  1  0
 11 14  2  0
 12 15  1  0
 13 15  1  0
 13 16  2  0
 14 17  1  0
 14 18  1  0
  9 19  1  0
 16 19  1  0
 17 19  1  0
 18 20  2  0
 10 21  1  0
 11 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  2  0
 18 26  1  0
 19 27  1  1
M  END
> <Source_Id>
D04519

> <Synonyms>
Incyclinide (USAN)
 Metastat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Incyclinide (USAN)

> <Canonical_Smiles>
OC(=N)C1=C(O)C[C@H]2C[C@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O

> <MMDid>
33664

> <Molecular_Formula>
C19H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.100504

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7 10  2  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
 14 17  1  0
  1 18  1  0
  8 18  1  0
 11 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 13 21  2  0
 13 22  1  0
 17 23  2  0
  9 24  1  0
 12 24  1  0
M  END
> <Source_Id>
D04520

> <Synonyms>
Indacrinone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indacrinone (USAN/INN)

> <Canonical_Smiles>
CC1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)c3ccccc3

> <MMDid>
33665

> <Molecular_Formula>
C18H14Cl2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.02691542

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  1 14  1  0
  2 14  1  0
  8 15  2  0
  9 16  2  0
 15 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 16 18  1  0
 12 20  1  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 14 22  1  0
 19 23  1  0
M  END
> <Source_Id>
D04521

> <Synonyms>
Indecainide hydrochloride (USAN)
 Decabid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indecainide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCCCC1(C(=N)O)c2ccccc2c3ccccc13

> <MMDid>
33666

> <Molecular_Formula>
C20H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.16554071

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  2 11  1  0
  8 12  2  0
 11 12  1  0
  3 13  2  0
 11 14  2  0
 13 14  1  0
 12 15  1  0
  8 17  1  0
 14 17  1  0
 13 18  1  0
  9 23  1  0
 16 23  1  0
 19 23  2  0
 20 23  2  0
 10 24  1  0
 18 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
D04522
DB06370

> <Synonyms>
Indisulam (USAN/INN)
indisulam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Indisulam (USAN/INN)

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23

> <MMDid>
33667

> <Molecular_Formula>
C14H12ClN3O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.99577671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3  8  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  8 10  1  0
  4 11  1  0
  9 11  2  0
  6 12  1  0
  1 14  1  0
  2 14  1  0
  9 14  1  0
 13 14  1  0
 11 15  1  0
 13 15  2  0
 10 16  2  0
 12 17  2  0
 16 17  1  0
 12 18  1  0
 13 19  1  0
M  END
> <Source_Id>
D04529

> <Synonyms>
Indolidan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indolidan (USAN/INN)

> <Canonical_Smiles>
CC1(C)C(=Nc2ccc(cc12)C3=NN=C(O)CC3)O

> <MMDid>
33668

> <Molecular_Formula>
C14H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.116427

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 11  1  0
  6 12  2  0
  7 12  1  0
 11 12  1  0
  4 13  2  0
 10 13  1  0
  8 14  2  0
  9 14  1  0
  5 15  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 10 18  1  0
 14 18  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
 17 21  1  0
M  END
> <Source_Id>
D04530

> <Synonyms>
Indoprofen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indoprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O

> <MMDid>
33669

> <Molecular_Formula>
C17H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.105194

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  6 17  2  0
  7 17  1  0
 10 18  1  0
 16 18  2  0
 11 19  1  0
 12 19  1  0
  8 20  2  0
 18 20  1  0
  9 21  2  0
 20 21  1  0
 17 22  1  0
 16 23  1  0
 21 23  1  0
 19 24  1  0
 22 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 22 26  1  0
M  END
> <Source_Id>
D04531

> <Synonyms>
Indoramin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indoramin (USAN/INN)

> <Canonical_Smiles>
OC(=NC1CCN(CCc2c[nH]c3ccccc23)CC1)c4ccccc4

> <MMDid>
33670

> <Molecular_Formula>
C22H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.199762

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  6 17  2  0
  7 17  1  0
 10 18  1  0
 16 18  2  0
 11 19  1  0
 12 19  1  0
  8 20  2  0
 18 20  1  0
  9 21  2  0
 20 21  1  0
 17 22  1  0
 16 23  1  0
 21 23  1  0
 19 24  1  0
 22 24  2  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 22 26  1  0
M  END
> <Source_Id>
D04532

> <Synonyms>
Indoramin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indoramin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(=NC1CCN(CCc2c[nH]c3ccccc23)CC1)c4ccccc4

> <MMDid>
33671

> <Molecular_Formula>
C22H26ClN3O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.17643971

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  8  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
 10 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  1  0
  6 14  1  0
  7 15  1  0
 12 15  1  0
 13 16  2  0
  1 17  1  0
  8 17  1  0
  2 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D04533

> <Synonyms>
Indorenate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indorenate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12

> <MMDid>
33672

> <Molecular_Formula>
C13H17ClN2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.09277071

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
  5 19  2  0
  6 20  2  0
 19 20  1  0
 15 21  1  0
 19 21  1  0
 16 22  1  0
 21 22  2  0
 20 23  1  0
 22 23  1  0
  1 24  1  0
 17 24  1  0
  2 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D04534

> <Synonyms>
Indoxole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indoxole (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)c2[nH]c3ccccc3c2c4ccc(OC)cc4

> <MMDid>
33673

> <Molecular_Formula>
C22H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.141579

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  2  0
 14 15  1  0
  8 16  2  0
 12 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 16 18  1  0
 13 19  1  0
 14 19  1  0
 17 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D04535

> <Synonyms>
Indriline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indriline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCC1(C=Cc2ccccc12)c3ccccc3

> <MMDid>
33674

> <Molecular_Formula>
C19H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.14407671

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 13  2  0
  5 13  1  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
  6 15  2  0
  9 15  1  0
  7 16  2  0
 14 16  1  0
 17  8  1  1
 10 18  2  0
 11 19  1  0
 12 20  1  0
 19 20  1  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 15 24  1  0
 16 25  1  0
 18 25  1  0
 17 26  1  0
 22 26  2  0
 11 27  1  0
 12 27  1  0
 23 27  1  0
 19 28  1  1
 20 29  1  1
 21 30  1  1
 22 31  1  0
 23 32  2  0
M  END
> <Source_Id>
D04537

> <Synonyms>
Ingliforib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ingliforib (USAN/INN)

> <Canonical_Smiles>
O[C@@H]([C@@H](Cc1ccccc1)N=C(O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N4C[C@@H](O)[C@@H](O)C4

> <MMDid>
33675

> <Molecular_Formula>
C23H24ClN3O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.14044971

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  2 11  1  0
  4 12  1  0
  9 13  1  0
 12 13  2  0
 14  5  1  1
 13 14  1  0
 15  6  1  1
 14 15  1  0
  7 16  1  0
 12 16  1  0
  8 17  1  0
 18  3  1  1
 10 18  1  0
 15 18  1  0
 17 18  1  0
 11 19  2  0
 16 20  2  0
 11 21  1  0
 17 21  1  1
M  END
> <Source_Id>
D04538

> <Synonyms>
Inocoterone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Inocoterone acetate (USAN)

> <Canonical_Smiles>
CCC1=C2CC[C@]3(C)[C@@H](CC[C@@H]3[C@H]2CCC1=O)OC(=O)C

> <MMDid>
33676

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5 11  2  0
  6 11  1  0
  9 12  1  0
 10 12  2  0
  7 13  2  0
  8 13  1  0
  3 14  2  0
 12 14  1  0
  4 15  2  0
 14 15  1  0
  9 16  1  0
 11 17  1  0
 13 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  2  0
 21 22  1  0
 10 23  1  0
 15 23  1  0
 17 23  1  0
 17 24  2  0
M  END
> <Source_Id>
D04555

> <Synonyms>
Intrazole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Intrazole (USAN)

> <Canonical_Smiles>
Clc1ccc(cc1)C(=O)n2cc(Cc3nn[nH]n3)c4ccccc24

> <MMDid>
33677

> <Molecular_Formula>
C17H12ClN5O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.07303771

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  7  8  3  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 14 15  2  0
  8 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 15 18  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 13 21  2  0
 19 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D04556

> <Synonyms>
Intriptyline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Intriptyline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CC#CC=C1c2ccccc2C=Cc3ccccc13

> <MMDid>
33678

> <Molecular_Formula>
C21H20ClN

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.12842671

$$$$

  SciTegic01210910592D

 68 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 18 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  1 31  1  0
 21 31  2  0
  2 32  1  0
 22 32  2  0
  7 33  2  0
 19 33  1  0
  8 34  2  0
 20 34  1  0
  7 35  1  0
  8 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  2  0
 23 40  1  0
 24 41  2  0
 24 42  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 49  1  0
 43 50  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  1
 47 53  1  1
 48 54  1  1
 49 55  1  1
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 61 62  1  0
 56 63  1  0
 57 63  1  0
 58 64  1  0
 59 65  1  1
 60 66  1  1
 61 67  1  1
 62 68  1  1
M  END
> <Source_Id>
D04562

> <Synonyms>
Iocarmate meglumine (USAN)
 Dimeray (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iocarmate meglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CN=C(O)c1c(I)c(N=C(O)CCCCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NC)O)c2I)O)c(I)c(C(=O)O)c1I

> <MMDid>
33679

> <Molecular_Formula>
C38H54I6N6O18

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1643.776272

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  7 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  5 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
  4 17  1  0
  6 17  1  0
 11 17  1  0
  6 18  2  0
 12 19  2  0
 12 20  1  0
M  END
> <Source_Id>
D04563

> <Synonyms>
Iocetamic acid (USAN)
 Cholebrine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iocetamic acid (USAN)

> <Canonical_Smiles>
CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O

> <MMDid>
33680

> <Molecular_Formula>
C12H13I3N2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.806022

$$$$

  SciTegic01210910592D

 70 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 13  2  0
 12 14  2  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  2 18  1  0
 13 19  1  0
 14 20  1  0
 19 21  2  0
 20 22  2  0
 15 23  2  0
 21 23  1  0
 16 24  2  0
 22 24  1  0
 19 25  1  0
 20 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 21 31  1  0
 22 32  1  0
 17 33  2  0
 23 33  1  0
 18 34  2  0
 24 34  1  0
 17 35  1  0
 18 36  1  0
 25 37  2  0
 25 38  1  0
 26 39  2  0
 26 40  1  0
  3 41  1  0
  5 41  1  0
  4 42  1  0
  6 42  1  0
  7 43  1  0
  9 43  1  0
  8 44  1  0
 10 44  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 51  1  0
 45 52  1  0
 46 52  1  0
 47 53  1  0
 48 54  1  1
 49 55  1  1
 50 56  1  1
 51 57  1  1
 59 61  1  0
 60 62  1  0
 61 63  1  0
 62 64  1  0
 63 64  1  0
 58 65  1  0
 59 65  1  0
 60 66  1  0
 61 67  1  1
 62 68  1  1
 63 69  1  1
 64 70  1  1
M  END
> <Source_Id>
D04573

> <Synonyms>
Iodoxamate meglumine (USAN)
 Cholovue (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iodoxamate meglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)CCOCCOCCOCCOCCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
33681

> <Molecular_Formula>
C40H60I6N4O20

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1677.806904

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  5  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
  2 17  1  0
  5 17  2  0
  3 18  1  0
 12 18  2  0
  4 19  2  0
 11 19  1  0
  4 20  1  0
  5 21  1  0
 12 22  1  0
 13 23  2  0
 13 24  1  0
M  END
> <Source_Id>
D04574

> <Synonyms>
Ioglicic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioglicic acid (USAN/INN)

> <Canonical_Smiles>
CN=C(O)CN=C(O)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I

> <MMDid>
33682

> <Molecular_Formula>
C13H12I3N3O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.791101

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  6  1  0
  5  7  1  0
  8  9  2  0
  8 10  1  0
  9 12  1  0
 11 12  2  0
 10 13  2  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 16 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
  2 22  1  0
 17 22  2  0
 12 23  1  0
 18 23  2  0
  3 24  1  0
  6 24  1  0
 13 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  2  0
  7 28  1  1
 14 29  1  1
 15 30  1  1
 16 31  1  1
 17 32  1  0
 18 33  1  0
M  END
> <Source_Id>
D04575

> <Synonyms>
Ioglucol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioglucol (USAN/INN)

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(I)c(N(CCO)C(=O)C)c1I

> <MMDid>
33683

> <Molecular_Formula>
C18H24I3N3O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.864661

$$$$

  SciTegic01210910592D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  4 12  1  0
  5 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
  6 18  1  0
 16 19  1  0
 17 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  1 24  1  0
 18 24  2  0
 10 25  1  0
 19 25  2  0
 11 26  1  0
 20 26  2  0
  2 27  1  0
  3 28  1  0
  4 29  1  1
  5 30  1  1
 12 31  1  1
 13 32  1  1
 14 33  1  1
 15 34  1  1
 16 35  1  1
 17 36  1  1
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END
> <Source_Id>
D04576

> <Synonyms>
Ioglucomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioglucomide (USAN/INN)

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(I)c(N=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1I

> <MMDid>
33684

> <Molecular_Formula>
C20H28I3N3O13

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.875621

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  2  0
 12 14  2  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
 11 17  1  0
 12 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
  9 25  2  0
 15 25  1  0
 10 26  2  0
 16 26  1  0
  9 27  1  0
 10 28  1  0
 17 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
  3 33  1  0
  4 33  1  0
M  END
> <Source_Id>
D04577

> <Synonyms>
Ioglycamic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioglycamic acid (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)COCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
33685

> <Molecular_Formula>
C18H10I6N2O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1127.475611

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  3  6  1  0
  2  7  1  0
  4  7  1  0
  5  8  1  0
  9 11  2  0
 10 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 10 19  1  0
 17 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
  1 24  1  0
 18 24  2  0
  2 25  1  0
 19 25  2  0
 14 26  1  0
 20 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  1
 15 33  1  1
 16 34  1  1
 17 35  2  0
 18 36  1  0
 19 37  1  0
 20 38  2  0
M  END
> <Source_Id>
D04578

> <Synonyms>
Iogulamide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iogulamide (USAN)

> <Canonical_Smiles>
OCC(O)CN=C(O)c1c(I)c(NC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)c(I)c(C(=NCC(O)CO)O)c1I

> <MMDid>
33686

> <Molecular_Formula>
C20H26I3N3O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.865056

$$$$

  SciTegic01210910592D

 35 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  3 10  1  0
  6 10  1  0
  4 11  1  0
  7 11  1  0
  5 12  1  0
  8 12  1  0
 13 15  2  0
 14 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
  3 24  1  0
 19 24  2  0
  4 25  1  0
 20 25  2  0
  5 26  1  0
  9 26  1  0
 18 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  2  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 19 33  1  0
 20 34  1  0
  2 35  1  0
  8 35  1  0
M  END
> <Source_Id>
D04582

> <Synonyms>
Iopentol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iopentol (USAN/INN)

> <Canonical_Smiles>
COCC(O)CN(C(=O)C)c1c(I)c(C(=NCC(O)CO)O)c(I)c(C(=NCC(O)CO)O)c1I

> <MMDid>
33687

> <Molecular_Formula>
C20H28I3N3O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.895961

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  4  8  1  0
  6  9  2  0
  8  9  1  0
  6 10  1  0
  5 11  1  0
  8 12  2  0
 10 13  2  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
  3 17  1  0
  7 17  1  0
 13 17  1  0
  7 18  2  0
 11 19  2  0
 11 20  1  0
M  END
> <Source_Id>
D04584

> <Synonyms>
Ioprocemic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioprocemic acid (USAN/INN)

> <Canonical_Smiles>
CCN(C(=O)C)c1c(I)cc(I)c(CCC(=O)O)c1I

> <MMDid>
33688

> <Molecular_Formula>
C13H14I3NO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.810773

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  2  8  1  0
  3  9  1  0
  7  9  1  0
  6 10  2  0
  6 11  1  0
 10 13  1  0
 12 13  2  0
 11 14  2  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  8 19  2  0
 13 19  1  0
  8 20  1  0
 15 21  2  0
 15 22  1  0
  4 23  1  0
  7 23  1  0
  5 24  1  0
 14 24  1  0
M  END
> <Source_Id>
D04585

> <Synonyms>
Iopronic acid (USAN/INN)
 Bilimiron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iopronic acid (USAN/INN)

> <Canonical_Smiles>
CCC(COCCOc1c(I)cc(I)c(N=C(C)O)c1I)C(=O)O

> <MMDid>
33689

> <Molecular_Formula>
C15H18I3NO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.831903

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  4  5  1  0
  2  6  2  0
  3  7  2  0
  6  8  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  1 11  1  0
  2 11  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  2  0
M  END
> <Source_Id>
D04586

> <Synonyms>
Iopydol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iopydol (USAN)

> <Canonical_Smiles>
OCC(O)CN1C=C(I)C(=O)C(=C1)I

> <MMDid>
33690

> <Molecular_Formula>
C8H9I2NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.86718

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  1  8  1  0
  2  8  1  0
  5  9  2  0
M  END
> <Source_Id>
D04587

> <Synonyms>
Iopydone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iopydone (USAN)

> <Canonical_Smiles>
IC1=CNC=C(I)C1=O

> <MMDid>
33691

> <Molecular_Formula>
C5H3I2NO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.8304

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 17  2  0
 15 17  1  0
 14 18  2  0
 16 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 19 23  2  0
 21 23  1  0
 20 24  2  0
 22 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
  1 35  1  0
 25 35  2  0
  2 36  1  0
 26 36  2  0
 11 37  2  0
 23 37  1  0
 12 38  2  0
 24 38  1  0
 11 39  1  0
 12 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  2  0
 27 44  1  0
 28 45  2  0
 28 46  1  0
M  END
> <Source_Id>
D04588

> <Synonyms>
Iosefamic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iosefamic acid (USAN/INN)

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N=C(O)CCCCCCCCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NC)O)c2I)O)c(I)c(C(=O)O)c1I

> <MMDid>
33692

> <Molecular_Formula>
C28H28I6N4O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1309.617524

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
 10 12  2  0
 11 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
  1 19  1  0
 13 19  2  0
  5 20  1  0
 14 20  2  0
  6 21  2  0
 12 21  1  0
  3 22  1  0
  6 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
  2 28  1  0
  4 28  1  0
M  END
> <Source_Id>
D04589

> <Synonyms>
Ioseric acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioseric acid (USAN/INN)

> <Canonical_Smiles>
COCC(=Nc1c(I)c(C(=O)O)c(I)c(C(=NC(CO)C(=NC)O)O)c1I)O

> <MMDid>
33693

> <Molecular_Formula>
C15H16I3N3O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.812231

$$$$

  SciTegic01210910592D

 62 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  2  0
 16 18  2  0
 15 19  1  0
 16 20  1  0
 17 23  1  0
 21 23  2  0
 18 24  1  0
 22 24  2  0
 19 25  2  0
 21 25  1  0
 20 26  2  0
 22 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 13 35  2  0
 23 35  1  0
 14 36  2  0
 24 36  1  0
  5 37  1  0
 11 37  1  0
 25 37  1  0
  6 38  1  0
 12 38  1  0
 26 38  1  0
 11 39  2  0
 12 40  2  0
 13 41  1  0
 14 42  1  0
 27 43  2  0
 27 44  1  0
 28 45  2  0
 28 46  1  0
  9 49  1  0
 10 49  1  0
 47 49  2  0
 48 49  2  0
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 56  1  0
 50 57  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  1
 54 60  1  1
 55 61  1  1
 56 62  1  1
M  END
> <Source_Id>
D04590

> <Synonyms>
Iosulamide meglumine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iosulamide meglumine (USAN)

> <Canonical_Smiles>
CCN(C(=O)C)c1c(I)c(N=C(O)CCS(=O)(=O)CCC(=Nc2c(I)c(N(CC)C(=O)C)c(I)c(C(=O)O)c2I)O)c(I)c(C(=O)O)c1I.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
33694

> <Molecular_Formula>
C35H45I6N5O15S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1568.690099

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  7 12  1  0
 11 12  2  0
  8 13  2  0
 11 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
  2 17  1  0
 12 17  1  0
  3 18  1  0
  9 18  1  0
 13 18  1  0
  9 19  2  0
 10 20  2  0
 10 21  1  0
M  END
> <Source_Id>
D04591

> <Synonyms>
Iosumetic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iosumetic acid (USAN/INN)

> <Canonical_Smiles>
CCN(C(=O)CCC(=O)O)c1c(I)cc(I)c(NC)c1I

> <MMDid>
33695

> <Molecular_Formula>
C13H15I3N2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.821672

$$$$

  SciTegic01210910592D

 65 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  1  0
  9 17  1  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 11 19  1  0
 15 19  1  0
 12 20  1  0
 16 20  1  0
  5 21  1  0
  6 22  1  0
 23 27  2  0
 24 27  1  0
 25 28  2  0
 26 28  1  0
 23 29  1  0
 24 30  2  0
 25 31  1  0
 26 32  2  0
 29 33  2  0
 30 33  1  0
 31 34  2  0
 32 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  1  0
 30 42  1  0
 31 43  1  0
 32 44  1  0
 21 45  2  0
 33 45  1  0
 22 46  2  0
 34 46  1  0
  1 47  1  0
  9 47  1  0
 35 47  1  0
  2 48  1  0
 10 48  1  0
 36 48  1  0
  3 49  1  0
 11 49  1  0
 37 49  1  0
  4 50  1  0
 12 50  1  0
 38 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 35 61  2  0
 36 62  2  0
 37 63  2  0
 38 64  2  0
  7 65  1  0
  8 65  1  0
M  END
> <Source_Id>
D04592

> <Synonyms>
Iotasul (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iotasul (USAN/INN)

> <Canonical_Smiles>
CN(CC(O)CO)C(=O)c1c(I)c(N=C(O)CCSCCC(=Nc2c(I)c(C(=O)N(C)CC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)O)c(I)c(C(=O)N(C)CC(O)CO)c1I

> <MMDid>
33696

> <Molecular_Formula>
C38H50I6N6O14S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1607.737383

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7 11  2  0
  8 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 17 19  2  0
 18 20  2  0
 13 21  2  0
 19 21  1  0
 14 22  2  0
 20 22  1  0
 17 23  1  0
 18 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 19 29  1  0
 20 30  1  0
 15 31  2  0
 21 31  1  0
 16 32  2  0
 22 32  1  0
 15 33  1  0
 16 34  1  0
 23 35  2  0
 23 36  1  0
 24 37  2  0
 24 38  1  0
  1 39  1  0
  3 39  1  0
  2 40  1  0
  4 40  1  0
  5 41  1  0
  9 41  1  0
  6 42  1  0
 10 42  1  0
M  END
> <Source_Id>
D04593

> <Synonyms>
Iotetric acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iotetric acid (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1c(I)cc(I)c(C(=O)O)c1I)COCCOCCOCCOCC(=Nc2c(I)cc(I)c(C(=O)O)c2I)O

> <MMDid>
33697

> <Molecular_Formula>
C24H22I6N2O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1259.554256

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
M  END
> <Source_Id>
D04594

> <Synonyms>
Ammonia water (JP15)
 Ammonia water (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ammonia water (JP15)

> <Canonical_Smiles>
N.O

> <MMDid>
33698

> <Molecular_Formula>
H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
35.037114

$$$$

  SciTegic01210910592D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  7  1  0
  6  8  1  0
 10 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  9 15  1  0
 12 16  2  0
 10 17  1  0
 11 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
 10 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  2 31  1  0
 21 31  2  0
  4 32  1  0
 22 32  2  0
  6 33  1  0
 23 33  2  0
  8 34  2  0
 19 34  1  0
  3 35  1  0
  7 35  1  0
 20 35  1  0
  5 36  1  0
  7 37  2  0
  8 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 50  1  0
 44 51  1  0
 45 51  1  0
 46 52  1  0
 47 53  1  1
 48 54  1  1
 49 55  1  1
 50 56  1  1
M  END
> <Source_Id>
D04598

> <Synonyms>
Ioxaglate meglumine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioxaglate meglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CN=C(O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=NCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NCCO)O)c2I)O)O)c1I

> <MMDid>
33699

> <Molecular_Formula>
C31H38I6N6O13

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1463.676497

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  1  7  1  0
  6  8  1  0
 10 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  9 15  1  0
 12 16  2  0
 10 17  1  0
 11 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
 10 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  2 31  1  0
 21 31  2  0
  4 32  1  0
 22 32  2  0
  6 33  1  0
 23 33  2  0
  8 34  2  0
 19 34  1  0
  3 35  1  0
  7 35  1  0
 20 35  1  0
  5 36  1  0
  7 37  2  0
  8 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  CHG  2  38  -1  44   1
M  END
> <Source_Id>
D04599

> <Synonyms>
Ioxaglate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioxaglate sodium (USAN)

> <Canonical_Smiles>
[Na+].CN=C(O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=NCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NCCO)O)c2I)[O-])O)c1I

> <MMDid>
33700

> <Molecular_Formula>
C24H20I6N5NaO8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1290.547768

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
 11 20  2  0
 11 21  1  0
M  END
> <Source_Id>
D04600

> <Synonyms>
Ioxotrizoic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioxotrizoic acid (USAN/INN)

> <Canonical_Smiles>
CC(=Nc1c(I)c(N=C(O)CO)c(I)c(C(=O)O)c1I)O

> <MMDid>
33701

> <Molecular_Formula>
C11H9I3N2O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.764552

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 11 17  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 18 22  1  0
 20 22  1  0
 19 23  1  0
 21 24  1  0
 22 24  2  0
 16 25  1  0
 23 25  2  0
 18 26  2  0
  3 27  1  0
  4 27  1  0
 17 27  1  0
 19 28  1  0
 24 28  1  0
 26 28  1  0
 23 29  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
M  END
> <Source_Id>
D04601

> <Synonyms>
Ipazilide fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipazilide fumarate (USAN)

> <Canonical_Smiles>
CCN(CC)CCCN=C(O)Cn1ncc(c2ccccc2)c1c3ccccc3.OC(=O)\C=C\C(=O)O

> <MMDid>
33702

> <Molecular_Formula>
C28H34N4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.252921

$$$$

  SciTegic01210910592D

 48 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 11 17  1  0
 12 18  1  0
 19 21  1  0
 20 22  1  0
 23 27  2  0
 24 28  2  0
 15 29  1  0
 23 29  1  0
 16 30  1  0
 24 30  1  0
 13 31  1  0
 25 31  2  0
 14 32  1  0
 26 32  2  0
 23 33  1  0
 25 33  1  0
 24 34  1  0
 26 34  1  0
 17 35  1  0
 19 35  1  0
 20 35  1  0
 18 36  1  0
 21 36  1  0
 22 36  1  0
 25 37  1  0
 26 38  1  0
 39 43  1  0
 40 43  1  0
 41 43  2  0
 42 43  2  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
D04602

> <Synonyms>
Ipexidine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipexidine mesylate (USAN)

> <Canonical_Smiles>
CCCCCCN=C(O)NC(=N)NCCCN1CCN(CCCNC(=N)NC(=NCCCCCC)O)CC1.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
33703

> <Molecular_Formula>
C28H62N10O8S2

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
10

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.419352

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
  3  4  1  0
  3  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  6 17  1  0
 10 18  2  0
 10 19  1  0
 22 23  1  0
 22 26  1  0
 24 27  2  0
 26 27  1  0
 24 28  1  0
 23 29  1  0
 26 30  2  0
 28 31  2  0
 30 31  1  0
 27 32  1  0
 28 33  1  0
 30 34  1  0
 25 35  2  0
 31 35  1  0
 20 36  1  0
 21 36  1  0
 25 36  1  0
 29 37  2  0
 29 38  1  0
M  CHG  3  19  -1  38  -1  39   2
M  END
> <Source_Id>
D04604

> <Synonyms>
Ipodate calcium
 Oragrafin calcium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipodate calcium

> <Canonical_Smiles>
[Ca+2].CN(C)\C=N\c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)\C=N\c2c(I)cc(I)c(CCC(=O)[O-])c2I

> <MMDid>
33704

> <Molecular_Formula>
C24H24CaI6N4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1233.5691552

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 16 17  1  0
 12 18  1  0
 16 18  2  0
 13 19  2  0
 17 19  1  0
  1 20  1  0
  2 20  1  0
 14 20  1  0
 15 21  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D04605

> <Synonyms>
Iprindole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iprindole (USAN/INN)

> <Canonical_Smiles>
CN(C)CCCn1c2CCCCCCc2c3ccccc13

> <MMDid>
33705

> <Molecular_Formula>
C19H28N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.225248

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1 10  1  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 10 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
  7 17  1  0
  8 17  1  0
  9 17  1  0
 13 18  2  0
 14 19  2  0
 14 20  1  0
 15 21  2  0
 15 22  1  0
M  END
> <Source_Id>
D04607

> <Synonyms>
Iprofenin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iprofenin (USAN)

> <Canonical_Smiles>
CC(C)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1

> <MMDid>
33706

> <Molecular_Formula>
C15H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.137223

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  4  6  2  0
  5  7  1  0
  4  8  1  0
  7  8  2  0
  3  9  1  0
  6  9  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  2  0
M  END
> <Source_Id>
D04608

> <Synonyms>
Ipronidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipronidazole (USAN/INN)

> <Canonical_Smiles>
CC(C)c1ncc(N(=O)=O)n1C

> <MMDid>
33707

> <Molecular_Formula>
C7H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.085127

$$$$

  SciTegic01210910592D

 13  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Pt  0  0
  1  3  1  0
  2  3  1  0
  3  4  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
M  CHG  4   9  -1  10  -1  11  -1  12  -1
M  END
> <Source_Id>
D04609

> <Synonyms>
Iproplatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iproplatin (USAN/INN)

> <Canonical_Smiles>
[OH-].[OH-].[Cl-].[Cl-].[Pt+4].CC(C)N.CC(C)N

> <MMDid>
33708

> <Molecular_Formula>
C6H20Cl2N2O2Pt

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.05011342

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
  5 14  1  0
 10 14  2  0
 11 15  1  0
 12 15  1  0
 11 16  2  0
 14 16  1  0
 10 17  1  0
 15 17  2  0
  6 19  1  0
  7 19  1  0
  8 19  1  0
 18 20  2  0
  9 21  1  0
 17 21  1  0
 13 22  1  0
 18 22  1  0
 16 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D04610

> <Synonyms>
Iproxamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iproxamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)OC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C

> <MMDid>
33709

> <Molecular_Formula>
C18H30ClNO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.18633671

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  2  7  1  0
  5  8  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
 12 14  1  0
 13 15  1  0
  6 16  2  0
  7 17  2  0
 16 17  1  0
 16 18  1  0
  8 20  1  0
 19 20  2  0
  9 21  2  0
 19 21  1  0
 10 22  1  0
 12 22  1  0
 13 22  1  0
 14 23  1  0
 15 23  1  0
 19 23  1  0
 11 24  1  0
 18 24  1  0
 18 25  2  0
 17 28  1  0
 24 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D04611

> <Synonyms>
Ipsapirone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ipsapirone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C1N(CCCCN2CCN(CC2)c3ncccn3)S(=O)(=O)c4ccccc14

> <MMDid>
33710

> <Molecular_Formula>
C19H24ClN5O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.12883871

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  8  1  0
  6  8  1  0
  2  9  1  0
  6 10  2  0
  7 11  1  0
  8 11  2  0
  9 12  2  0
 10 12  1  0
 11 12  1  0
 10 13  1  0
 14  3  1  1
 13 14  1  0
  4 15  1  0
  5 15  1  0
  9 15  1  0
 14 15  1  0
  7 16  1  0
 13 17  2  0
 14 18  1  0
M  END
> <Source_Id>
D04614
DB05786

> <Synonyms>
Irofulven (USAN/INN)
MGI-114

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Irofulven (USAN/INN)

> <Canonical_Smiles>
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1

> <MMDid>
33711

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  9 10  2  0
  1 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  1  0
 11 15  2  0
  8 16  1  0
 11 17  1  0
 16 17  2  0
 14 18  1  0
 15 18  1  0
  9 19  1  0
 12 19  2  0
 13 20  2  0
 16 20  1  0
 13 21  1  0
 17 21  1  0
 10 22  1  0
 12 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D04617

> <Synonyms>
Irtemazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Irtemazole (USAN/INN)

> <Canonical_Smiles>
Cc1nc2ccc(cc2[nH]1)C(c3ccccc3)n4ccnc4

> <MMDid>
33712

> <Molecular_Formula>
C18H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.137496

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  2  9  1  0
  3  9  1  0
  4 10  1  0
  8 10  2  0
  9 11  1  0
 10 13  1  0
 12 13  2  0
  7 14  1  0
 11 14  1  0
 12 14  1  0
 11 15  2  0
  8 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D04618

> <Synonyms>
Isamoxole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isamoxole (USAN/INN)

> <Canonical_Smiles>
CCCCN(C(=O)C(C)C)c1occ(C)n1

> <MMDid>
33713

> <Molecular_Formula>
C12H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.152478

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 11  2  0
  6 12  1  0
  9 12  1  0
  7 13  2  0
  9 13  1  0
  6 14  1  0
  8 14  1  1
 10 14  1  0
  1 15  1  0
  3 16  1  1
  4 17  1  1
  7 18  1  0
 10 19  2  0
  2 20  1  0
  8 20  1  0
  5 21  1  0
 10 21  1  0
M  END
> <Source_Id>
D04619

> <Synonyms>
Isatoribine (USAN)
 Isatoribine monohydrate
 Immusine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isatoribine (USAN)

> <Canonical_Smiles>
O.OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C(=O)SC3=C2NC(=N)N=C3O

> <MMDid>
33714

> <Molecular_Formula>
C10H14N4O7S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.058322

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  2  8  1  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
  7 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D04622

> <Synonyms>
Isobutamben (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isobutamben (USAN/INN)

> <Canonical_Smiles>
CC(C)COC(=O)c1ccc(N)cc1

> <MMDid>
33715

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
M  END
> <Source_Id>
D04623

> <Synonyms>
Isobutane (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isobutane (NF)

> <Canonical_Smiles>
CC(C)C

> <MMDid>
33716

> <Molecular_Formula>
C4H10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.07825

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4 12  1  0
  8 12  2  0
  5 13  1  0
 10 14  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  8 17  1  0
 13 17  2  0
  9 18  1  0
 13 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
  6 23  1  0
 11 23  2  0
  7 24  1  0
  9 24  1  0
 11 24  1  0
 10 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D04624

> <Synonyms>
Isoconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoconazole (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1

> <MMDid>
33717

> <Molecular_Formula>
C18H14Cl4N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.98602384

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  2  8  1  0
  3  8  1  0
  5  9  1  0
  7  9  2  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 10 13  1  0
  8 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D04626

> <Synonyms>
Isoetharine mesylate (USP)
 Bronkometer (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoetharine mesylate (USP)

> <Canonical_Smiles>
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O

> <MMDid>
33718

> <Molecular_Formula>
C14H25NO6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.14026

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  1  0
  1 13  1  0
  4 14  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
 16  7  1  1
 17  5  1  1
 16 17  1  0
 11 18  1  0
 12 19  1  0
 20  2  1  1
  8 20  1  0
 14 20  1  0
 21  3  1  1
 11 21  1  0
 16 21  1  0
  9 22  1  0
 19 22  1  0
 21 22  1  0
 17 23  1  0
 18 23  1  0
 20 23  1  0
 23 24  1  1
 13 25  2  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 22 29  1  1
 12 30  1  0
 13 30  1  0
M  END
> <Source_Id>
D04627

> <Synonyms>
Isoflupredone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoflupredone acetate (USAN)

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
33719

> <Molecular_Formula>
C23H29FO6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1948182

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  5 11  2  0
  8 12  2  0
 11 12  1  0
  7 13  1  0
 10 13  2  0
 10 14  1  0
  6 15  2  0
  8 15  1  0
 11 16  1  0
 14 16  1  0
 12 17  1  0
 14 17  2  0
  1 19  1  0
 13 19  1  0
  2 20  1  0
  9 20  1  0
 18 20  2  0
M  END
> <Source_Id>
D04628

> <Synonyms>
Isomazole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isomazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cc(ccc1c2nc3cnccc3[nH]2)S(=O)C

> <MMDid>
33720

> <Molecular_Formula>
C14H14ClN3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.04952571

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  2  7  1  0
  3  8  1  0
  5 11  1  0
  9 11  2  0
 12  4  1  1
  9 13  1  0
 12 13  1  0
 14 10  1  1
 12 14  1  0
  6 15  1  0
 13 15  2  0
  7 16  1  0
  8 16  1  0
 14 16  1  0
 11 17  1  0
 10 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D04630

> <Synonyms>
Isomolpan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isomolpan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCN1CCC[C@H]2[C@H]1COc3ccc(O)cc23

> <MMDid>
33721

> <Molecular_Formula>
C15H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.13390671

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  7  9  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
 17 18  1  0
  5 19  1  0
  6 19  1  0
 14 19  1  0
 17 20  2  0
 15 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D04631

> <Synonyms>
Isomylamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isomylamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)C1(CCC(C)C)CCCCC1

> <MMDid>
33722

> <Molecular_Formula>
C18H36ClNO2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.24345671

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 17 19  1  0
 19 20  2  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D04632

> <Synonyms>
Isopropyl palmitate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isopropyl palmitate (NF)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC(C)C

> <MMDid>
33723

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
  1 18  1  0
  2 18  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
D04633

> <Synonyms>
Isostearyl alcohol (USAN)
 Witcohol 66 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isostearyl alcohol (USAN)

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCCCCO

> <MMDid>
33724

> <Molecular_Formula>
C18H38O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.292265

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 17 18  2  0
  9 20  1  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  1  0
 19 24  2  0
 19 25  1  0
 18 26  1  0
 25 26  2  0
 20 27  2  0
 21 27  1  0
 25 27  1  0
  5 28  1  0
  6 28  1  0
 22 28  2  0
  7 29  1  0
  8 29  1  0
 23 29  1  0
 24 36  1  0
 30 36  2  0
 31 36  1  0
 32 36  2  0
 26 37  1  0
 33 37  1  0
 34 37  2  0
 35 37  2  0
M  CHG  4  28   1  31  -1  33  -1  38   1
M  END
> <Source_Id>
D04634

> <Synonyms>
Isosulfan blue (USAN)
 Lymphazurin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isosulfan blue (USAN)

> <Canonical_Smiles>
[Na+].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(ccc3S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
33725

> <Molecular_Formula>
C27H31N2NaO6S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.152125

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  1  7  1  0
  5  7  1  0
  3  8  1  0
  7  8  2  0
  4  9  1  0
  8 10  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 13  1  0
 10 13  2  0
 11 14  1  0
M  END
> <Source_Id>
D04635

> <Synonyms>
Isotiquimide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isotiquimide (USAN/INN)

> <Canonical_Smiles>
Cc1ccnc2C(CCCc12)C(=N)S

> <MMDid>
33726

> <Molecular_Formula>
C11H14N2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.087769

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
 13 15  1  0
 14 16  2  0
 12 17  2  0
  8 18  1  0
  1 21  1  0
  9 21  2  0
 12 21  1  0
  2 22  1  0
 10 22  1  0
 19 22  2  0
  3 23  1  0
 11 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  2  0
 16 25  1  0
 17 26  1  0
 23 26  2  0
 20 27  1  0
 24 27  1  0
 19 28  1  0
  4 29  1  0
  5 29  1  0
 18 29  1  0
 26 29  1  0
 27 30  2  0
 28 31  2  0
  6 32  1  0
 25 32  1  0
 20 33  1  0
 28 33  1  0
M  END
> <Source_Id>
D04636

> <Synonyms>
Isotretinoin anisatil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isotretinoin anisatil (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)COC(=O)\C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C

> <MMDid>
33727

> <Molecular_Formula>
C29H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.26136

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <Source_Id>
D04637

> <Synonyms>
Isovaleramide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isovaleramide (USAN)

> <Canonical_Smiles>
CC(C)CC(=N)O

> <MMDid>
33728

> <Molecular_Formula>
C5H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.084064

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5 10  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  4 12  2  0
 11 12  1  0
  7 13  1  0
  6 14  1  0
 13 14  2  0
  8 15  1  0
 12 16  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
  9 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D04638

> <Synonyms>
Isoxepac (USAN/INN)
 Artil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoxepac (USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1ccc2OCc3ccccc3C(=O)c2c1

> <MMDid>
33729

> <Molecular_Formula>
C16H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.07356

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  8  1  0
  7  8  2  0
  5  9  2  0
  6 10  2  0
  9 10  1  0
  7 11  1  0
  9 13  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 14 15  1  0
 11 16  1  0
  2 17  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
  8 22  1  0
 16 22  1  0
 10 23  1  0
 17 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D04639

> <Synonyms>
Isoxicam (USAN/INN)
 Maxicam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isoxicam (USAN/INN)

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)N=C3NOC(=C3)C

> <MMDid>
33730

> <Molecular_Formula>
C14H13N3O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.057593

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
 10 12  1  0
 11 13  2  0
 14 15  2  0
  7 16  1  0
  7 17  1  0
  1 20  1  0
  2 20  1  0
  3 21  1  0
 10 21  2  0
 11 21  1  0
  8 22  2  0
  9 22  1  0
 19 22  1  0
 12 23  2  0
 13 23  1  0
 14 24  1  0
 18 24  2  0
 15 25  1  0
 18 26  1  0
 25 26  2  0
 27 20  1  1
 27 28  1  0
 23 29  1  0
 25 30  1  0
 24 31  1  0
 16 32  1  0
 26 33  1  0
 28 33  2  0
 17 34  1  0
 27 34  1  0
 29 34  1  0
 19 35  1  0
 28 35  1  0
 30 35  1  0
 29 36  2  0
 30 37  2  0
 38 42  1  0
 39 42  1  0
 40 42  2  0
 41 42  2  0
M  END
> <Source_Id>
D04640

> <Synonyms>
Ispinesib mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ispinesib mesylate (USAN)

> <Canonical_Smiles>
CC(C)[C@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4.CS(=O)(=O)O

> <MMDid>
33731

> <Molecular_Formula>
C31H37ClN4O5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.21731971

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8 10  2  0
  9 11  2  0
  8 13  1  0
  9 13  1  0
 12 13  2  0
 10 14  1  0
 12 15  1  0
 14 15  2  0
 11 16  1  0
 17 18  2  0
 17 19  1  0
 16 21  2  0
 18 21  1  0
  3 22  1  0
 16 22  1  0
 17 22  1  0
  6 23  1  0
 18 23  1  0
 20 23  1  0
  7 24  1  0
 19 24  1  0
 20 24  1  0
 19 25  2  0
 20 26  2  0
  4 27  1  0
 14 27  1  0
  5 28  1  0
 15 28  1  0
M  END
> <Source_Id>
D04641

> <Synonyms>
Istradefylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Istradefylline (USAN/INN)

> <Canonical_Smiles>
CCN1C(=O)N(CC)c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2C1=O

> <MMDid>
33732

> <Molecular_Formula>
C20H24N4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.179756

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8 10  1  0
  9 10  1  0
 11  6  1  1
  8 11  1  0
 12  7  1  1
  9 12  1  0
  4 13  2  0
  5 14  2  0
 13 14  1  0
 10 17  1  0
 15 17  2  0
 13 18  1  0
 16 18  2  0
  1 19  1  0
 11 19  1  0
 12 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 15 21  1  0
 16 22  1  0
M  END
> <Source_Id>
D04642

> <Synonyms>
Itasetron (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Itasetron (USAN/INN)

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1CC(C2)N=C(O)n3c(O)nc4ccccc34

> <MMDid>
33733

> <Molecular_Formula>
C16H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.158626

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 15 22  1  0
 17 22  2  0
  1 23  1  0
 13 23  1  0
  2 24  1  0
 14 24  1  0
 16 25  1  0
 17 25  1  0
M  END
> <Source_Id>
D04643

> <Synonyms>
Itazigrel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Itazigrel (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)c2nc(sc2c3ccc(OC)cc3)C(F)(F)F

> <MMDid>
33734

> <Molecular_Formula>
C18H14F3NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.0697346

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  8 10  1  0
 15  1  1  1
  9 15  1  0
  2 16  1  0
 11 16  2  0
 17  3  1  1
  4 18  1  0
 11 19  1  0
 14 19  2  0
 12 20  1  0
 20 16  1  1
 13 21  1  0
 22 12  1  1
 13 23  1  0
 15 24  1  0
 17 24  1  0
 17 25  1  0
  5 26  1  0
  6 26  1  0
 21 26  1  0
 25 26  1  0
 27  7  1  1
 10 27  1  0
 22 27  1  0
 18 28  2  0
 19 28  1  0
 20 29  1  0
 23 29  2  0
 21 30  1  1
 23 31  1  0
 24 32  1  1
 25 33  2  0
 22 34  1  0
 27 34  1  0
 14 35  1  0
 18 35  1  0
M  END
> <Source_Id>
D04645

> <Synonyms>
Ixabepilone (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ixabepilone (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CCC[C@@]2(C)O[C@@H]2C[C@@H](N=C(O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)\C(=C\c3csc(C)n3)\C

> <MMDid>
33735

> <Molecular_Formula>
C27H42N2O5S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.281444

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  9 10  1  0
  8 11  1  0
 12 13  1  0
  4 15  1  0
  6 15  1  0
  8 16  1  0
 14 16  2  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 16 18  1  0
  7 19  2  0
 20 11  1  1
 12 21  1  0
 15 22  2  0
 19 22  1  0
 24  2  1  1
 13 24  1  0
 18 24  1  0
 20 24  1  0
 22 25  1  0
 23 25  2  0
  3 26  1  0
 20 26  1  0
 21 26  1  0
 21 27  2  0
 17 28  1  0
 23 28  1  0
 19 29  1  0
 23 29  1  0
M  END
> <Source_Id>
D04646

> <Synonyms>
Izonsteride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Izonsteride (USAN/INN)

> <Canonical_Smiles>
CCc1cccc2sc(Sc3ccc4c(CC[C@@H]5N(C)C(=O)CC[C@]45C)c3)nc12

> <MMDid>
33736

> <Molecular_Formula>
C24H26N2OS2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.148655

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  6  1  1  1
  3  7  1  0
  4  8  2  0
  9  5  1  1
  5 10  1  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
 11 13  2  0
  7 14  1  0
 13 14  1  0
 11 15  1  0
 12 15  1  0
  9 16  1  0
 13 16  1  0
  8 17  1  0
 10 18  2  0
 14 19  2  0
 15 20  2  0
  6 21  1  0
  9 21  1  0
 10 22  1  0
 16 22  1  1
M  END
> <Source_Id>
D04648

> <Synonyms>
Kalafungin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Kalafungin (USAN)

> <Canonical_Smiles>
C[C@@H]1O[C@H]2CC(=O)O[C@H]2C3=C1C(=O)c4c(O)cccc4C3=O

> <MMDid>
33737

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  7  8  1  0
 11  1  1  1
  3 12  1  0
  4 12  1  0
 10 12  1  0
  5 13  1  0
  9 13  2  0
  6 14  1  0
  9 15  1  0
 14 15  2  0
 11 16  1  0
 14 17  1  0
 16 17  1  1
 18  2  1  1
  7 18  1  0
 11 18  1  0
 15 18  1  0
  8 19  1  0
 10 19  1  0
 16 19  1  0
 13 20  1  0
 17 21  2  0
M  END
> <Source_Id>
D04649

> <Synonyms>
Ketazocine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketazocine (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1[C@H]2N(CC3CC3)CC[C@]1(C)c4cc(O)ccc4C2=O

> <MMDid>
33738

> <Molecular_Formula>
C18H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.172879

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 13  1  0
 10 13  2  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 11 15  2  0
 11 16  1  0
  9 17  1  0
 16 17  2  0
 10 18  1  0
 12 19  1  0
 14 20  1  0
 16 20  1  0
 15 21  1  0
  2 22  1  0
 17 22  1  0
 19 22  1  0
 12 23  1  0
 18 23  1  0
 20 23  1  0
 18 24  2  0
 19 25  2  0
 13 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D04650
DB01587

> <Synonyms>
Ketazolam (USAN/INN)
Ketazolam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ketazolam (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CN2C(=O)C=C(C)OC2(c3ccccc3)c4cc(Cl)ccc14

> <MMDid>
33739

> <Molecular_Formula>
C20H17ClN2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.09277071

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
  4 10  1  0
M  END
> <Source_Id>
D04651

> <Synonyms>
Kethoxal (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Kethoxal (USAN/INN)

> <Canonical_Smiles>
CCOC(C)C(=O)C(O)O

> <MMDid>
33740

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 16 18  1  0
 14 19  1  0
 16 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 13 21  1  0
 17 21  1  0
 18 21  1  0
 19 22  2  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D04652

> <Synonyms>
Ketipramine fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketipramine fumarate (USAN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2CC(=O)c3ccccc13.OC(=O)\C=C\C(=O)O

> <MMDid>
33741

> <Molecular_Formula>
C23H26N2O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.184173

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  4 13  1  0
  5 13  1  0
 12 13  1  0
  2 14  1  0
 10 14  1  0
  6 15  1  0
 11 15  1  0
 16  7  1  1
 17 10  1  1
 16 17  1  0
  3 18  2  0
 14 19  2  0
 18 19  1  0
 20  8  1  1
 11 20  1  0
 16 20  1  0
 19 20  1  0
  9 21  1  0
 12 21  1  0
 17 21  1  0
 15 22  2  0
 18 23  1  0
M  END
> <Source_Id>
D04653

> <Synonyms>
Ketorfanol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ketorfanol (USAN/INN)

> <Canonical_Smiles>
Oc1cccc2C[C@H]3[C@H]4CCC(=O)C[C@]4(CCN3CC5CC5)c12

> <MMDid>
33742

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  2  9  1  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 14 15  2  0
  3 16  1  0
  4 17  1  0
 12 18  2  0
 14 18  1  0
 13 19  2  0
 18 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  2  0
 19 23  1  0
 21 23  1  0
 22 23  1  0
 21 24  1  0
 22 25  1  0
  5 26  1  0
  6 26  1  0
  7 26  1  0
 16 27  1  0
 17 27  1  0
 20 28  2  0
 24 29  2  0
 25 30  2  0
  8 31  1  0
 24 31  1  0
  9 32  1  0
 25 32  1  0
 20 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D04657

> <Synonyms>
Lacidipine (USAN/INN)
 Motens (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lacidipine (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C(=O)OCC)C

> <MMDid>
33743

> <Molecular_Formula>
C26H33NO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.230789

$$$$

  SciTegic01210910592D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1 11  1  0
  2 12  1  0
 13 14  1  0
 15 16  1  0
 21  3  1  1
 17 21  1  0
 22  4  1  1
 18 22  1  0
 23  5  1  1
 17 23  1  0
 24  6  1  1
 25  7  1  1
 26  8  1  1
 19 27  1  0
 24 27  1  0
 28 18  1  1
 29 13  1  1
 11 30  1  0
 12 31  1  0
 21 32  1  0
 28 32  1  0
 25 33  1  0
 26 33  1  0
 24 34  1  0
 25 34  1  0
 22 35  1  0
 26 36  1  0
 37  9  1  1
 15 37  1  0
 29 37  1  0
 38 10  1  1
 14 38  1  0
 35 38  1  0
 39 16  1  1
 19 39  1  0
 20 40  1  0
 23 40  1  0
 27 41  1  1
 30 42  2  0
 31 43  2  0
 36 44  2  0
 36 45  1  0
 40 46  1  1
 20 47  1  0
 30 47  1  0
 28 48  1  0
 35 48  1  1
 31 49  1  0
 33 49  1  1
 29 50  1  0
 38 50  1  0
 34 51  1  1
 39 51  1  0
 32 52  1  1
 40 52  1  0
 37 53  1  0
 39 53  1  0
M  CHG  2  45  -1  54   1
M  END
> <Source_Id>
D04658

> <Synonyms>
Laidlomycin propionate potassium (USAN)
 Cattlyst (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Laidlomycin propionate potassium (USAN)

> <Canonical_Smiles>
[K+].CCC(=O)OC[C@]1(O)O[C@H]([C@H](C)C[C@@H]1C)[C@@H]2C[C@@H](C)[C@H](O2)[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@@H](C)[C@H](OC(=O)CC)[C@@H](C)C(=O)[O-])O4

> <MMDid>
33744

> <Molecular_Formula>
C40H65KO13

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.4062269

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  1 15  2  0
  2 15  1  0
 13 15  1  0
  3 16  2  0
  4 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 10 19  1  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  2  0
 20 27  1  0
 23 27  1  0
 11 28  1  0
 12 28  1  0
 24 28  1  0
 18 29  1  0
 21 30  2  0
 21 31  1  0
 23 32  2  0
 24 33  2  0
 14 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D04659

> <Synonyms>
Lamifiban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lamifiban (USAN/INN)

> <Canonical_Smiles>
NC(=N)c1ccc(cc1)C(=O)NC(Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(=O)O

> <MMDid>
33745

> <Molecular_Formula>
C24H28N4O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.200886

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  1 15  2  0
  2 15  1  0
 13 15  1  0
  3 16  2  0
  4 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 10 19  1  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
 17 23  1  0
 20 24  1  0
 22 25  1  0
 22 26  2  0
 20 27  1  0
 23 27  1  0
 11 28  1  0
 12 28  1  0
 24 28  1  0
 18 29  1  0
 21 30  2  0
 21 31  1  0
 23 32  2  0
 24 33  2  0
 14 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D04660

> <Synonyms>
Lamifiban hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lamifiban hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC(=N)c1ccc(cc1)C(=O)NC(Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(=O)O

> <MMDid>
33746

> <Molecular_Formula>
C24H29ClN4O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.17756371

$$$$

  SciTegic01210910592D

 15  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 La  0  1
    0.0000    0.0000    0.0000 La  0  1
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
M  CHG  8   3  -1   4  -1   7  -1   8  -1  11  -1  12  -1  13   3  14   3
M  END
> <Source_Id>
D04667

> <Synonyms>
Lanthanum carbonate hydrate (JAN)
 Lanthanum carbonate (USAN)
 Fosrenol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lanthanum carbonate hydrate (JAN)

> <Canonical_Smiles>
O.[La+3].[La+3].[O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-]

> <MMDid>
33747

> <Molecular_Formula>
C3H2La2O10

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
2

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.777496

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 16  1  0
 13 17  2  0
 15 18  1  0
 19 20  1  0
 14 21  1  0
 15 22  1  0
 20 22  2  0
 16 23  2  0
 17 23  1  0
 19 23  1  0
 20 24  1  0
 21 25  2  0
 18 26  1  0
 21 26  1  0
M  CHG  2  23   1  24  -1
M  END
> <Source_Id>
D04669

> <Synonyms>
Lapyrium chloride (USAN)
 Lapirium chloride (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lapyrium chloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCCCCC(=O)OCCN=C([O-])C[n+]1ccccc1

> <MMDid>
33748

> <Molecular_Formula>
C21H35ClN2O3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.23362071

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
 19  4  1  1
 12 19  1  0
  5 20  1  0
 13 20  1  0
 21  6  1  1
 18 21  1  0
 22  7  1  1
 23  8  1  1
 14 24  1  0
 15 24  1  0
 25  9  1  1
 26 16  1  1
 24 27  2  0
 19 28  1  0
 22 28  1  0
 20 29  2  0
 27 29  1  0
 22 30  1  0
 25 30  1  0
 21 31  1  0
 25 31  1  0
 27 32  1  0
 10 33  1  0
 17 33  1  0
 23 33  1  0
 34 11  1  1
 18 34  1  0
 26 34  1  0
 28 35  1  1
 29 36  1  0
 30 37  2  0
 32 38  2  0
 32 39  1  0
 33 40  1  1
 23 41  1  0
 26 41  1  0
 31 42  1  1
 34 42  1  0
M  END
> <Source_Id>
D04671

> <Synonyms>
Lasalocid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lasalocid (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]([C@@H]1O[C@@](CC)(C[C@H]1C)[C@@H]2CC[C@](O)(CC)[C@@H](C)O2)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCc3ccc(C)c(O)c3C(=O)O

> <MMDid>
33749

> <Molecular_Formula>
C34H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.38187

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
  4 16  1  0
  5 17  1  0
 18 19  1  0
  6 21  2  0
  7 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  1  0
 20 23  2  0
 11 24  2  0
 20 24  1  0
 12 25  2  0
 13 25  1  0
 14 26  1  0
 26 21  1  1
 15 27  2  0
 23 27  1  0
 28 22  1  1
 26 28  1  0
 27 28  1  0
 16 29  1  0
 17 29  1  0
 18 29  1  0
 24 30  1  0
 19 31  1  0
 25 31  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 32 36  1  1
 33 37  1  1
 34 38  2  0
 34 39  1  0
 35 40  2  0
 35 41  1  0
M  END
> <Source_Id>
D04672

> <Synonyms>
Lasofoxifene tartrate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lasofoxifene tartrate (JAN/USAN)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.Oc1ccc2[C@@H]([C@@H](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4

> <MMDid>
33750

> <Molecular_Formula>
C32H37NO8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.251919

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 11 15  1  0
 14 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D04673

> <Synonyms>
Laureth 10S (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Laureth 10S (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCSCCOCCO

> <MMDid>
33751

> <Molecular_Formula>
C16H34O2S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.227951

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source_Id>
D04678

> <Synonyms>
Laurocapram (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Laurocapram (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCN1CCCCCC1=O

> <MMDid>
33752

> <Molecular_Formula>
C18H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.271864

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Br  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 17  1  0
 16 18  2  0
 14 20  2  0
 16 20  1  0
 15 21  2  0
 19 21  1  0
 20 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
M  CHG  2  22   1  23  -1
M  END
> <Source_Id>
D04679

> <Synonyms>
Lauryl isoquinolinium bromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lauryl isoquinolinium bromide (USAN)

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCC[n+]1ccc2ccccc2c1

> <MMDid>
33753

> <Molecular_Formula>
C21H32BrN

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.1718116

$$$$

  SciTegic01210910592D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  7 16  1  0
 13 16  2  0
 14 16  1  0
  8 17  2  0
 13 17  1  0
 15 18  1  0
  9 20  1  0
 19 20  2  0
 18 21  2  0
 19 21  1  0
 18 22  1  0
  1 23  1  0
 19 23  1  0
 22 23  1  0
 10 24  1  0
 11 24  1  0
 14 24  1  0
 15 25  1  0
 12 26  1  0
 17 26  1  0
 28 29  1  0
 28 30  1  0
 31 33  2  0
 31 34  1  0
 32 35  1  0
 29 36  1  0
 30 37  1  0
 32 38  1  0
 33 42  1  0
 39 42  2  0
 40 42  1  0
 34 43  2  0
 39 43  1  0
 41 44  1  0
 35 46  1  0
 45 46  2  0
 44 47  2  0
 45 47  1  0
 44 48  1  0
 27 49  1  0
 45 49  1  0
 48 49  1  0
 36 50  1  0
 37 50  1  0
 40 50  1  0
 41 51  1  0
 38 52  1  0
 43 52  1  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 55 58  1  0
 56 59  2  0
 56 60  1  0
M  END
> <Source_Id>
D04680

> <Synonyms>
Lavoltidine succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lavoltidine succinate (USAN)

> <Canonical_Smiles>
CN1NC(=NC1=NCCCOc2cccc(CN3CCCCC3)c2)CO.CN4NC(=NC4=NCCCOc5cccc(CN6CCCCC6)c5)CO.OC(=O)CCC(=O)O

> <MMDid>
33754

> <Molecular_Formula>
C42H64N10O8

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
10

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.49086

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  8 11  1  0
  5 12  1  0
  7 12  2  0
  8 13  2  0
M  END
> <Source_Id>
D04681

> <Synonyms>
Lazabemide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lazabemide (USAN/INN)

> <Canonical_Smiles>
NCCNC(=O)c1ccc(Cl)cn1

> <MMDid>
33755

> <Molecular_Formula>
C8H10ClN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.05123971

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  8 10  1  0
  9 11  2  0
  3 12  1  0
 13 15  1  0
 14 16  1  0
 17 18  1  0
 21  1  1  1
 20 21  1  0
  8 22  2  0
  9 22  1  0
 19 22  1  0
 10 23  2  0
 11 23  1  0
  5 24  1  0
  6 25  2  0
  7 26  2  0
 24 27  2  0
 25 27  1  0
 23 28  1  0
 19 29  3  0
 12 30  2  0
 26 30  1  0
 13 31  1  0
 14 31  1  0
 21 31  1  0
 15 32  1  0
 16 32  1  0
 24 32  1  0
 20 33  1  0
 26 33  1  0
 28 33  1  0
 28 34  2  0
 17 35  1  0
 25 35  1  0
 18 36  1  0
 27 36  1  0
M  END
> <Source_Id>
D04683

> <Synonyms>
Lecozotan hydrochloride (USAN)
 Lecozotan SR
 SRA 333

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lecozotan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@@H](CN(C(=O)c1ccc(cc1)C#N)c2ccccn2)N3CCN(CC3)c4cccc5OCCOc45

> <MMDid>
33756

> <Molecular_Formula>
C28H30ClN5O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.20371771

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  9 10  1  0
 11 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 13 18  1  0
 15 18  2  0
 17 19  2  0
 15 20  1  0
 19 20  1  0
 16 21  2  0
 19 21  1  0
  9 22  1  0
 10 23  1  0
 16 23  1  0
 20 24  2  0
  3 25  1  0
  4 25  1  0
 11 25  1  0
 12 26  1  0
 17 26  1  0
 24 26  1  0
 14 27  1  0
 18 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D04685
D06545

> <Synonyms>
Ledoxantrone trihydrochloride (USAN)
Sedoxantrone trihydrochloride (USAN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Ledoxantrone trihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cl.CCN(CC)CCn1nc2c3ccc(O)cc3Sc4c(NCCN)ccc1c24

> <MMDid>
33757

> <Molecular_Formula>
C21H30Cl3N5OS

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.12366413

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  6  8  1  0
  7  8  2  0
  3  9  2  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  2  0
 12 15  1  0
  6 16  1  0
 10 16  1  0
 13 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  2  0
M  END
> <Source_Id>
D04687

> <Synonyms>
Lenalidomide (USAN/INN)
 Revlimid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lenalidomide (USAN/INN)

> <Canonical_Smiles>
Nc1cccc2C(=O)N(Cc12)C3CCC(=NC3=O)O

> <MMDid>
33758

> <Molecular_Formula>
C13H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.095692

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  5 13  1  0
  9 13  2  0
 12 13  1  0
 10 14  2  0
  7 15  2  0
 14 15  1  0
 11 16  2  0
 14 16  1  0
  6 17  1  0
  9 18  1  0
 17 18  2  0
 10 19  1  0
 11 20  1  0
 19 20  2  0
  8 21  2  0
 16 21  1  0
 12 22  2  0
 15 22  1  0
  1 23  1  0
 17 23  1  0
  2 24  1  0
 18 24  1  0
  3 25  1  0
 19 25  1  0
  4 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D04691

> <Synonyms>
Leniquinsin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Leniquinsin (USAN/INN)

> <Canonical_Smiles>
COc1ccc(\C=N/c2ccnc3cc(OC)c(OC)cc23)cc1OC

> <MMDid>
33759

> <Molecular_Formula>
C20H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.142308

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
 10  5  1  1
  7 10  1  0
  9 10  1  0
  3 11  1  0
 12  7  1  1
 11 12  1  0
  8 13  1  0
  4 14  2  0
 15  8  1  1
 12 15  1  0
 11 16  2  0
 13 16  1  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  6 19  3  0
 14 20  1  0
 17 20  1  0
  1 21  1  0
  9 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D04693

> <Synonyms>
Lergotrile (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lergotrile (USAN/INN)

> <Canonical_Smiles>
CN1C[C@@H](CC#N)C[C@@H]2[C@@H]1Cc3c(Cl)[nH]c4cccc2c34

> <MMDid>
33760

> <Molecular_Formula>
C17H18ClN3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.11892471

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
 10  5  1  1
  7 10  1  0
  9 10  1  0
  3 11  1  0
 12  7  1  1
 11 12  1  0
  8 13  1  0
  4 14  2  0
 15  8  1  1
 12 15  1  0
 11 16  2  0
 13 16  1  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  6 19  3  0
 14 20  1  0
 17 20  1  0
  1 21  1  0
  9 21  1  0
 15 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D04694

> <Synonyms>
Lergotrile mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lergotrile mesylate (USAN)

> <Canonical_Smiles>
CN1C[C@@H](CC#N)C[C@@H]2[C@@H]1Cc3c(Cl)[nH]c4cccc2c34.CS(=O)(=O)O

> <MMDid>
33761

> <Molecular_Formula>
C18H22ClN3O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.10704071

$$$$

  SciTegic01210910592D

 33 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 13  2  0
  7 14  2  0
 11 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 14 17  1  0
 18 10  1  1
 14 19  1  0
 15 19  2  0
 13 20  1  0
 15 21  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 22 23  2  0
 21 24  1  0
 25  1  1  1
 10 26  1  0
 12 26  1  0
 25 26  1  0
 11 27  1  0
 24 27  2  0
 16 28  1  0
 18 28  1  0
 22 28  1  0
 17 29  1  0
 23 29  1  0
 25 29  1  0
 12 30  1  0
 24 31  1  0
 26 32  1  1
 18 33  1  0
 25 33  1  0
M  END
> <Source_Id>
D04696

> <Synonyms>
Lestaurtinib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lestaurtinib (USAN/INN)

> <Canonical_Smiles>
C[C@]12O[C@@H](C[C@]1(O)CO)n3c4ccccc4c5c6C(=NCc6c7c8ccccc8n2c7c35)O

> <MMDid>
33762

> <Molecular_Formula>
C26H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.153207

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  8  1  0
  3  9  1  0
  7  9  2  0
 10  5  1  1
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
  7 17  1  0
 11 18  2  0
 12 19  1  1
 13 20  1  1
 14 21  1  1
  8 22  1  0
 11 22  1  0
  9 23  1  0
 15 23  1  1
 10 24  1  0
 15 24  1  0
 25 26  2  0
 25 30  1  0
 27 30  2  0
 28 31  1  0
 28 32  2  0
 30 32  1  0
 27 33  1  0
 31 33  2  0
 34 29  1  1
 26 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 29 40  1  0
 31 41  1  0
 35 42  2  0
 36 43  1  1
 37 44  1  1
 38 45  1  1
 32 46  1  0
 35 46  1  0
 33 47  1  0
 39 47  1  1
 34 48  1  0
 39 48  1  0
M  END
> <Source_Id>
D04697

> <Synonyms>
Esculoside (JAN)
 Esculin

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esculoside (JAN)

> <Canonical_Smiles>
O.OC[C@@H]1O[C@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@@H](O)[C@H](O)[C@H]1O.OC[C@@H]4O[C@H](Oc5cc6C=CC(=O)Oc6cc5O)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
33763

> <Molecular_Formula>
C30H34O19

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.169435

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
  7 16  2  0
 13 16  1  0
  7 17  1  0
 14 17  2  0
  8 18  2  0
 12 18  1  0
 10 19  1  0
 11 19  1  0
  6 20  1  0
  8 20  1  0
 13 20  1  0
 11 21  2  0
 14 22  1  0
 15 23  1  0
 15 24  2  0
M  CHG  2  22  -1  25   1
M  END
> <Source_Id>
D04698

> <Synonyms>
Leteprinim potassium (USAN)
 Neotrofin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Leteprinim potassium (USAN)

> <Canonical_Smiles>
[K+].OC(=O)c1ccc(NC(=O)CCn2cnc3c([O-])ncnc23)cc1

> <MMDid>
33764

> <Molecular_Formula>
C15H12KN5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.0526369

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  7 11  2  0
  8 12  2  0
 11 12  1  0
 11 13  1  0
  3 15  1  0
  4 15  1  0
  9 15  1  0
 10 16  1  0
 13 16  1  0
 14 16  1  0
 13 17  2  0
 14 18  2  0
 12 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D04700

> <Synonyms>
Letimide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Letimide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCN1C(=O)Oc2ccccc2C1=O

> <MMDid>
33765

> <Molecular_Formula>
C14H19ClN2O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.10842071

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  1
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D04701

> <Synonyms>
Levalbuterol sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levalbuterol sulfate (USAN)

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1.OS(=O)(=O)O

> <MMDid>
33766

> <Molecular_Formula>
C13H23NO7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.119525

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  1
 21 22  2  0
 21 26  1  0
 23 26  2  0
 23 27  1  0
 25 27  1  0
 22 28  1  0
 27 28  2  0
 24 29  1  0
 26 29  1  0
 18 30  1  0
 19 30  1  0
 20 30  1  0
 24 31  1  0
 30 31  1  0
 25 32  1  0
 28 33  1  0
 29 34  1  1
 35 36  1  0
 35 37  1  0
 36 38  1  0
 35 39  1  1
 36 40  1  1
 37 41  2  0
 37 42  1  0
 38 43  2  0
 38 44  1  0
M  END
> <Source_Id>
D04703

> <Synonyms>
Levalbuterol tartrate (USAN)
 Xopenex HFA (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levalbuterol tartrate (USAN)

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@@H](O)c2ccc(O)c(CO)c2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
33767

> <Molecular_Formula>
C30H48N2O12

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.320728

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  8  1  1  1
  7  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
D04704

> <Synonyms>
Levamfetamine succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levamfetamine succinate (USAN)

> <Canonical_Smiles>
C[C@H](N)Cc1ccccc1.OC(=O)CCC(=O)O

> <MMDid>
33768

> <Molecular_Formula>
C13H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.131409

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1  7  1  0
  5  7  1  0
M  END
> <Source_Id>
D04706

> <Synonyms>
Levcycloserine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levcycloserine (USAN/INN)

> <Canonical_Smiles>
N[C@@H]1CON=C1O

> <MMDid>
33769

> <Molecular_Formula>
C3H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.042928

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
 13  1  1  1
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  1  0
 10 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 17 18  2  0
 11 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 23 25  1  0
 26 24  1  1
 26 27  1  0
 27 28  1  0
 29 30  1  0
 28 31  1  0
 25 32  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  1
 27 38  1  1
 28 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 33 44  1  0
 26 45  1  0
 34 45  1  0
 32 46  1  1
 34 46  1  1
M  END
> <Source_Id>
D04708

> <Synonyms>
Levdobutamine lactobionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levdobutamine lactobionate (USAN)

> <Canonical_Smiles>
C[C@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2.OC[C@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
33770

> <Molecular_Formula>
C30H45NO15

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.278924

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  5 15  2  0
  6 15  1  0
  9 15  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
 11 17  1  0
 13 17  1  0
  7 18  2  0
  8 18  1  0
 11 19  1  0
 14 19  1  0
 17 20  1  1
 10 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D04710

> <Synonyms>
Levobetaxolol hydrochloride (USAN)
 Betaxon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levobetaxolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1

> <MMDid>
33771

> <Molecular_Formula>
C18H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.19142171

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  8  6  1  1
  7  8  1  0
  6  9  1  0
  5 10  1  0
  2 11  1  0
  3 11  1  0
  4 11  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  2  0
  8 15  1  0
 10 15  1  0
M  CHG  2  11   1  13  -1
M  END
> <Source_Id>
D04713

> <Synonyms>
Levocarnitine propionate hydrochloride (USAN)
 Dromos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levocarnitine propionate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
33772

> <Molecular_Formula>
C10H20ClNO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.10808671

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1 10  2  0
  7 10  1  0
 11  8  1  1
  9 11  1  0
  2 12  2  0
  7 14  2  0
  3 15  1  0
  4 15  1  0
  8 15  1  0
  9 16  1  0
 13 16  1  0
 14 16  1  0
 12 17  1  0
 13 18  2  0
 17 19  2  0
 17 20  2  0
  5 21  1  0
  6 21  1  0
 10 22  1  0
 12 22  1  0
 11 23  1  0
 13 23  1  0
M  END
> <Source_Id>
D04714

> <Synonyms>
Levofuraltadone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levofuraltadone (USAN/INN)

> <Canonical_Smiles>
O=C1O[C@H](CN2CCOCC2)CN1\N=C\c3oc(cc3)N(=O)=O

> <MMDid>
33773

> <Molecular_Formula>
C13H16N4O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.106986

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  3  30  -1  32  -1  35   2
M  END
> <Source_Id>
D04715

> <Synonyms>
Levofolinate calcium (JAN)
 Levoleucovorin calcium (USAN)
 Calcium levofolinate (INN)
 Isovorin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levofolinate calcium (JAN)

> <Canonical_Smiles>
[Ca+2].OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(NC[C@@H]2CNC3=C(N2C=O)C(=NC(=N)N3)[O-])cc1

> <MMDid>
33774

> <Molecular_Formula>
C20H21CaN7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.1128392

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 18  2  1  1
 17 18  1  0
  3 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 21  1  0
 22  6  1  1
 17 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  4 24  1  0
  5 24  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D04716
DB01555

> <Synonyms>
Levomethadyl acetate (USAN)
 Levacetylmethadol (INN)
Alphacetylmethadol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Levomethadyl acetate (USAN)

> <Canonical_Smiles>
CC[C@@H](OC(=O)C)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
33775

> <Molecular_Formula>
C23H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.235479

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
 12 13  1  0
 17  1  1  1
  8 17  1  0
 18  2  1  1
  3 19  1  0
  9 20  2  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 14 21  1  0
 15 22  2  0
 16 22  1  0
 23 13  1  1
 18 23  1  0
 24 14  1  1
 23 24  1  0
 15 25  1  0
 16 26  2  0
 24 27  1  0
 25 27  2  0
 26 27  1  0
 18 28  1  0
 25 28  1  0
 19 29  2  0
 21 30  1  1
 17 31  1  0
 22 31  1  0
 19 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D04717

> <Synonyms>
Levonantradol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levonantradol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@@H](CCCc1ccccc1)Oc2cc3N[C@H](C)[C@H]4CC[C@H](O)C[C@@H]4c3c(OC(=O)C)c2

> <MMDid>
33776

> <Molecular_Formula>
C27H36ClNO4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.23328671

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 18  2  1  1
 17 18  1  0
 12 19  2  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 22 16  1  1
 18 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 30 31  2  0
 28 33  2  0
 30 33  1  0
 29 34  2  0
 32 34  1  0
 33 34  1  0
 31 35  1  0
 32 35  2  0
 35 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D04718
D05632

> <Synonyms>
Levopropoxyphene napsylate (USAN)
Propoxyphene napsylate (USAN)
 Darvon-N (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Levopropoxyphene napsylate (USAN)

> <Canonical_Smiles>
O.CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)CN(C)C)c2ccccc2.OS(=O)(=O)c3ccc4ccccc4c3

> <MMDid>
33777

> <Molecular_Formula>
C32H39NO6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.24981

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11  4  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  1
 14 19  2  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 15 22  2  0
 17 23  2  0
 17 24  1  0
 10 25  1  0
 11 25  1  0
 16 26  1  1
 18 26  1  0
M  CHG  2  21  -1  27   1
M  END
> <Source_Id>
D04719

> <Synonyms>
Levopropylcillin potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levopropylcillin potassium (USAN)

> <Canonical_Smiles>
[K+].CC[C@@H](Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
33778

> <Molecular_Formula>
C18H21KN2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.0808259

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  9  1  1  1
  6  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  7 12  1  0
  8 12  1  0
  6 13  1  0
  9 14  1  0
 10 14  1  0
  7 15  3  0
  8 16  3  0
 11 17  1  0
 12 18  2  0
 17 18  1  0
 13 19  2  0
 14 20  2  0
 19 20  1  0
 13 21  1  0
M  END
> <Source_Id>
D04720

> <Synonyms>
Levosimendan (USAN/INN)
 Simdax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levosimendan (USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC(=NN=C1c2ccc(NN=C(C#N)C#N)cc2)O

> <MMDid>
33779

> <Molecular_Formula>
C14H12N6O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.107259

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
  2 13  1  0
  8 14  1  0
 10 14  2  0
 15  7  1  1
 13 15  1  0
 11 16  2  0
 15 16  1  0
 12 17  2  0
 16 17  1  0
  9 18  1  0
 10 19  1  0
 18 19  2  0
 11 20  1  0
 12 21  1  0
 20 21  2  0
 14 22  1  0
 17 22  1  0
 13 23  2  0
 22 24  2  0
 23 24  1  0
  3 25  1  0
 18 25  1  0
  4 26  1  0
 19 26  1  0
  5 27  1  0
 20 27  1  0
  6 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D04721

> <Synonyms>
Levotofisopam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levotofisopam (USAN/INN)

> <Canonical_Smiles>
CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C

> <MMDid>
33780

> <Molecular_Formula>
C22H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.189258

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 18 13  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D04722

> <Synonyms>
Levoxadrol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levoxadrol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1CC[C@H](NC1)[C@H]2COC(O2)(c3ccccc3)c4ccccc4

> <MMDid>
33781

> <Molecular_Formula>
C20H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.14955671

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  2 16  1  0
  3 16  1  0
 13 16  1  0
  4 17  1  0
  7 18  2  0
  8 18  1  0
 15 18  1  0
  9 19  2  0
 10 19  1  0
 14 20  2  0
 11 21  2  0
 20 21  1  0
 22 13  1  1
 22 23  1  0
 12 24  2  0
 14 24  1  0
 17 25  2  0
 20 25  1  0
  5 26  1  0
 22 26  1  0
 15 27  1  0
 17 27  1  0
 21 27  1  0
 23 28  2  0
  6 31  1  0
 23 31  1  0
 19 32  1  0
 26 32  1  0
 29 32  2  0
 30 32  2  0
M  END
> <Source_Id>
D04724

> <Synonyms>
Lexipafant (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lexipafant (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1

> <MMDid>
33782

> <Molecular_Formula>
C23H30N4O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.198777

$$$$

  SciTegic01210910592D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 19  2  1  1
 17 19  1  0
 20  3  1  1
 16 20  1  0
 21  4  1  1
 22  5  1  1
 23  6  1  1
 24  7  1  1
 16 25  1  0
 26 15  1  1
 18 27  1  0
 19 28  1  0
 21 28  1  0
 25 29  1  0
 22 30  1  0
 23 30  1  0
 21 31  1  0
 24 32  1  0
 22 33  1  0
 23 34  1  0
 29 35  1  0
 36  8  1  1
 17 36  1  0
 33 36  1  0
 37  9  1  1
 18 37  1  0
 32 37  1  0
 38 10  1  1
 26 38  1  0
 31 38  1  0
 28 39  2  0
 11 40  1  0
 12 40  1  0
 25 40  1  1
 29 41  1  1
 31 42  1  1
 32 43  1  1
 34 44  2  0
 36 45  1  0
 38 46  1  0
 13 47  1  0
 37 47  1  0
 14 48  1  0
 39 48  1  0
 20 49  1  0
 35 49  1  0
 24 50  1  0
 27 50  1  0
 26 51  1  0
 34 51  1  0
 27 52  1  1
 30 52  1  1
 33 53  1  1
 35 53  1  1
M  END
> <Source_Id>
D04725

> <Synonyms>
Lexithromycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lexithromycin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)\C(=N/OC)\[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
33783

> <Molecular_Formula>
C38H70N2O13

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.487793

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  1  0
  2  9  1  0
  4 10  1  0
  3 11  1  0
  7 11  1  0
  5 12  1  0
  8 12  1  0
  6 13  1  0
  7 14  2  0
  8 15  2  0
 13 16  2  0
 13 17  2  0
M  END
> <Source_Id>
D04728

> <Synonyms>
Licostinel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Licostinel (USAN/INN)

> <Canonical_Smiles>
Clc1cc2NC(=O)C(=O)Nc2c(c1Cl)N(=O)=O

> <MMDid>
33784

> <Molecular_Formula>
C8H3Cl2N3O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.95006242

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  9  1  0
  4  9  1  0
  2 10  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  2  0
 14 15  1  0
  6 16  1  0
  7 16  1  0
  8 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  2  0
 13 21  1  0
M  END
> <Source_Id>
D04730

> <Synonyms>
Lidofenin (USAN/INN)
 Hepato-Scan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lidofenin (USAN/INN)

> <Canonical_Smiles>
Cc1cccc(C)c1N=C(O)CN(CC(=O)O)CC(=O)O

> <MMDid>
33785

> <Molecular_Formula>
C14H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.121573

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  4 16  1  0
 17 19  1  0
 18 20  1  0
  1 22  1  0
  5 22  1  0
  2 23  1  0
  6 23  2  0
  8 24  2  0
  9 24  1  0
 10 25  2  0
 11 25  1  0
 12 26  2  0
 13 26  1  0
 14 27  2  0
 15 27  1  0
  7 28  1  0
 24 28  1  0
 25 28  1  0
 21 29  1  0
 22 30  2  0
 23 30  1  0
 26 31  1  0
 27 32  1  0
 29 33  2  0
 30 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  1  0
 29 36  1  0
M  END
> <Source_Id>
D04733

> <Synonyms>
Lidoflazine (USAN/INN)
 Angex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lidoflazine (USAN/INN)

> <Canonical_Smiles>
Cc1cccc(C)c1N=C(O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2

> <MMDid>
33786

> <Molecular_Formula>
C30H35F2N3O

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.2748184

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 19  1  0
 18 20  1  0
  1 22  1  0
 13 22  2  0
 14 22  1  0
  2 23  1  0
  9 24  2  0
 10 24  1  0
 11 25  2  0
 12 25  1  0
 15 26  2  0
 16 26  1  0
 21 27  1  0
 23 27  2  0
 24 28  1  0
 25 28  1  0
 26 29  1  0
 23 30  1  0
 29 30  1  0
 27 31  1  0
 29 31  2  0
 17 32  1  0
 18 32  1  0
 21 32  1  0
 19 33  1  0
 20 33  1  0
 28 33  1  0
M  END
> <Source_Id>
D04735

> <Synonyms>
Lifarizine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lifarizine (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)c2nc(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c(C)[nH]2

> <MMDid>
33787

> <Molecular_Formula>
C29H32N4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.262696

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
 10 12  1  0
 11 13  1  0
  2 14  2  0
  3 14  1  0
  4 15  2  0
  5 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 11 18  1  0
 19 20  1  0
 14 21  1  0
 15 22  1  0
  1 23  1  0
 12 23  1  0
 13 23  1  0
 19 24  2  0
 18 25  1  0
 19 25  1  0
 16 26  1  0
 20 26  1  0
 17 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D04736

> <Synonyms>
Lifibrate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lifibrate (USAN/INN)

> <Canonical_Smiles>
CN1CCC(CC1)OC(=O)C(Oc2ccc(Cl)cc2)Oc3ccc(Cl)cc3

> <MMDid>
33788

> <Molecular_Formula>
C20H21Cl2NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.08476442

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  4 15  2  0
  5 15  1  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 14 18  1  0
 12 19  2  0
 13 19  1  0
 16 20  1  0
  1 21  1  0
  2 21  1  0
  3 21  1  0
 17 21  1  0
 18 22  1  0
 20 23  1  0
 20 24  2  0
 14 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D04737

> <Synonyms>
Lifibrol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lifibrol (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1ccc(CCC(O)COc2ccc(cc2)C(=O)O)cc1

> <MMDid>
33789

> <Molecular_Formula>
C21H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.18311

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 10  1  0
  9 11  2  0
  7 12  2  0
 13 14  1  0
  1 16  1  0
  7 17  1  0
 15 17  2  0
 16 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 12 20  1  0
 15 21  1  0
 20 21  2  0
  2 22  1  0
  3 22  1  0
 13 22  1  0
 20 22  1  0
  4 23  1  0
  5 23  1  0
 14 23  1  0
 21 23  1  0
 16 24  2  0
 18 25  1  0
 24 25  1  0
  6 28  1  0
 19 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D04738

> <Synonyms>
Linarotene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Linarotene (USAN/INN)

> <Canonical_Smiles>
C\C(=N/Nc1ccc(cc1)S(=O)(=O)C)\c2ccc3c(c2)C(C)(C)CCC3(C)C

> <MMDid>
33790

> <Molecular_Formula>
C23H30N2O2S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.202799

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 14 17  1  0
 16 17  2  0
 15 18  2  0
 16 18  1  0
  1 19  1  0
  9 19  1  0
 15 19  1  0
 10 20  1  0
 11 20  1  0
 16 20  1  0
 12 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D04739

> <Synonyms>
Linogliride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Linogliride (USAN/INN)

> <Canonical_Smiles>
CN1CCC/C/1=N\C(=N\c2ccccc2)\N3CCOCC3

> <MMDid>
33791

> <Molecular_Formula>
C16H22N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.179361

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 14 17  1  0
 16 17  2  0
 15 18  2  0
 16 18  1  0
  1 19  1  0
  9 19  1  0
 15 19  1  0
 10 20  1  0
 11 20  1  0
 16 20  1  0
 12 21  1  0
 13 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D04740

> <Synonyms>
Linogliride fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Linogliride fumarate (USAN)

> <Canonical_Smiles>
CN1CCC/C/1=N\C(=N\c2ccccc2)\N3CCOCC3.OC(=O)\C=C\C(=O)O

> <MMDid>
33792

> <Molecular_Formula>
C20H26N4O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.190321

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  5 12  1  0
  9 13  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D04746

> <Synonyms>
Lisadimate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lisadimate (USAN/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)OCC(O)CO

> <MMDid>
33793

> <Molecular_Formula>
C10H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.084459

$$$$

  SciTegic01210910592D

 29 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 12  1  1  1
 11 12  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 10 16  1  0
 14 17  1  1
 12 18  1  0
 15 18  2  0
 15 19  1  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D04747

> <Synonyms>
Lisdexamfetamine dimesylate (USAN)
 Vyvanse (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lisdexamfetamine dimesylate (USAN)

> <Canonical_Smiles>
C[C@H](Cc1ccccc1)N=C(O)[C@H](N)CCCCN.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
33794

> <Molecular_Formula>
C17H33N3O7S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.175994

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  9  1  1  1
  6  9  1  0
 10 11  2  0
 10 12  1  0
  8 14  2  0
 11 14  1  0
  2 15  1  0
  8 15  1  0
 10 15  1  0
  3 16  1  0
 11 16  1  0
 13 16  1  0
  7 17  1  0
 12 17  1  0
 13 17  1  0
  9 18  1  0
 12 19  2  0
 13 20  2  0
M  END
> <Source_Id>
D04748

> <Synonyms>
Lisofylline (USAN/INN)
 ProTec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lisofylline (USAN/INN)

> <Canonical_Smiles>
C[C@H](O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O

> <MMDid>
33795

> <Molecular_Formula>
C13H20N4O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.153541

$$$$

  SciTegic01210910592D

 20 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Li  0  3
    0.0000    0.0000    0.0000 Li  0  3
    0.0000    0.0000    0.0000 Li  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  6   8  -1  10  -1  12  -1  14   1  15   1  16   1
M  END
> <Source_Id>
D04749

> <Synonyms>
Lithium citrate (USP)
 Lithonate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lithium citrate (USP)

> <Canonical_Smiles>
[Li+].[Li+].[Li+].O.O.O.O.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
33796

> <Molecular_Formula>
C6H13Li3O11

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
3

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.093802

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Li  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D04750

> <Synonyms>
Lithium hydroxide (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lithium hydroxide (USP)

> <Canonical_Smiles>
[Li+].O.[OH-]

> <MMDid>
33797

> <Molecular_Formula>
H3LiO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
1

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
42.029309

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  5 11  1  0
 12 15  2  0
 13 15  1  0
  6 16  1  0
  7 16  1  0
  9 17  2  0
 12 17  1  0
 10 18  2  0
 15 18  1  0
 14 19  1  0
  8 20  1  0
 18 22  1  0
 21 22  2  0
 19 23  2  0
 21 23  1  0
  1 24  1  0
 16 24  1  0
 20 24  1  0
 13 25  1  0
 14 25  1  0
 21 25  1  0
 19 26  1  0
 20 27  2  0
 11 28  1  0
 17 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D04751

> <Synonyms>
Lixazinone sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lixazinone sulfate (USAN)

> <Canonical_Smiles>
O.CN(C1CCCCC1)C(=O)CCCOc2ccc3N=C4N=C(O)CN4Cc3c2.OS(=O)(=O)O

> <MMDid>
33798

> <Molecular_Formula>
C21H32N4O8S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.194087

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  2  0
  4 12  2  0
  1 17  1  0
  8 17  1  0
  5 18  2  0
 15 18  1  0
  9 19  1  0
 13 19  2  0
 10 20  1  0
 14 20  2  0
  6 21  2  0
 16 21  1  0
 11 22  1  0
 13 23  1  0
 17 23  2  0
 14 24  1  0
 22 24  2  0
  7 25  2  0
 18 25  1  0
 23 26  1  0
 22 27  1  0
 24 28  1  0
 19 29  1  0
 20 30  1  0
 26 30  2  0
 12 31  1  0
 15 31  1  0
 21 31  1  0
 16 32  1  0
 25 32  1  0
 27 32  1  0
 26 33  1  0
 27 34  2  0
M  END
> <Source_Id>
D04752

> <Synonyms>
Lixivaptan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lixivaptan (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(F)cc1C(=Nc2ccc(C(=O)N3Cc4cccn4Cc5ccccc35)c(Cl)c2)O

> <MMDid>
33799

> <Molecular_Formula>
C27H21ClFN3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.13063291

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  7 11  1  0
  9 11  2  0
  8 12  1  0
  9 12  1  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
  2 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D04754

> <Synonyms>
Lobendazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lobendazole (USAN/INN)

> <Canonical_Smiles>
CCOC(=Nc1nc2ccccc2[nH]1)O

> <MMDid>
33800

> <Molecular_Formula>
C10H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.085127

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  2  1  1
  6  3  1  1
  5  6  1  0
  1  7  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
 11 12  2  0
  4 13  2  0
  8 13  1  0
  9 14  1  0
 11 14  1  0
 10 15  2  0
 11 15  1  0
  4 16  1  0
  7 16  1  1
  9 16  1  0
  2 17  1  0
  3 18  1  0
 10 19  1  0
M  END
> <Source_Id>
D04757

> <Synonyms>
Lobucavir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lobucavir (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1C[C@@H]([C@H]1CO)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
33801

> <Molecular_Formula>
C11H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.11749

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 18 21  1  0
 20 21  2  0
 19 22  1  0
 20 23  1  0
 22 23  2  0
 17 24  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D04758

> <Synonyms>
Lodelaben (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lodelaben (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(O)c1ccc(C(=O)O)c(Cl)c1

> <MMDid>
33802

> <Molecular_Formula>
C25H41ClO3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.27442271

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  2  1  1
  1  6  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  6 11  1  1
  8 12  1  0
  3 13  2  0
  8 13  1  0
  3 14  1  0
  9 14  2  0
  4 15  2  0
  7 15  1  0
  4 16  1  0
  9 16  1  0
 10 16  1  1
  2 17  1  0
  5 18  1  0
 10 18  1  0
M  END
> <Source_Id>
D04759

> <Synonyms>
Lodenosine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lodenosine (USAN)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)C[C@H]3F

> <MMDid>
33803

> <Molecular_Formula>
C10H12FN5O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.0975032

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  9 11  2  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
  7 17  3  0
  9 18  1  0
 12 18  1  0
 10 19  1  0
 13 19  1  0
 12 20  2  0
 13 21  2  0
 14 22  2  0
 15 23  2  0
  3 24  1  0
 14 24  1  0
  4 25  1  0
 15 25  1  0
M  END
> <Source_Id>
D04760

> <Synonyms>
Lodoxamide ethyl (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lodoxamide ethyl (USAN)

> <Canonical_Smiles>
CCOC(=O)C(=O)Nc1cc(cc(NC(=O)C(=O)OCC)c1Cl)C#N

> <MMDid>
33804

> <Molecular_Formula>
C15H14ClN3O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.05711471

$$$$

  SciTegic01210910592D

 37 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
  1  5  1  0
  2  6  2  0
  5  7  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  3 13  3  0
  5 14  1  0
  8 14  1  0
  6 15  1  0
  9 15  1  0
  8 16  2  0
  9 17  2  0
 10 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  2  0
 22 25  1  0
 23 25  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 30 33  1  0
 31 33  1  0
 32 33  1  0
 33 34  1  0
 30 35  1  0
 31 36  1  0
 32 37  1  0
M  END
> <Source_Id>
D04762

> <Synonyms>
Lodoxamide tromethamine (USAN)
 Alomide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lodoxamide tromethamine (USAN)

> <Canonical_Smiles>
NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)C(=O)Nc1cc(cc(NC(=O)C(=O)O)c1Cl)C#N

> <MMDid>
33805

> <Molecular_Formula>
C19H28ClN5O12

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
553.14230271

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  6 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D04763

> <Synonyms>
Lofemizole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lofemizole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1nc[nH]c1c2ccc(Cl)cc2

> <MMDid>
33806

> <Molecular_Formula>
C10H10Cl2N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.02210342

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 17  1  0
 16 18  1  0
 20  2  1  1
 19 20  1  0
 11 21  2  0
 12 21  1  0
 15 21  1  0
 13 22  2  0
 14 22  1  0
  4 23  1  0
 16 25  1  0
 20 25  1  0
 25 24  1  1
 17 26  1  0
 18 26  1  0
 19 26  1  0
 22 27  1  0
 23 27  1  0
 25 27  1  0
 23 28  2  0
 24 29  2  0
  3 30  1  0
 24 30  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  2  0
M  END
> <Source_Id>
D04764

> <Synonyms>
Lofentanil oxalate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lofentanil oxalate (USAN)

> <Canonical_Smiles>
CCC(=O)N(c1ccccc1)[C@@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC.OC(=O)C(=O)O

> <MMDid>
33807

> <Molecular_Formula>
C27H34N2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.236603

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  0
  4  9  2  0
  8 10  2  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  5 14  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
  7 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D04765

> <Synonyms>
Lofexidine hydrochloride (USAN)
 Lofexidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lofexidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(Oc1c(Cl)cccc1Cl)C2=NCCN2

> <MMDid>
33808

> <Molecular_Formula>
C11H13Cl3N2O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.00934613

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1 11  1  0
  3 11  2  0
  4 11  1  0
 12  2  1  1
  9 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  9 14  1  0
 15  7  1  1
  8 16  1  0
 14 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 21 22  2  0
 10 23  1  0
 17 23  1  0
 15 24  1  0
 18 24  1  0
 17 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
 16 27  2  0
 16 28  1  0
 18 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
M  CHG  4  28  -1  30  -1  33   1  34   1
M  END
> <Source_Id>
D04766

> <Synonyms>
Lometrexol sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lometrexol sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(CC[C@@H]2CNC3=C(C2)C(=NC(=N)N3)[O-])cc1

> <MMDid>
33809

> <Molecular_Formula>
C21H23N5Na2O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.144375

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  7  9  2  0
  4 10  2  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
 11 13  1  0
 10 14  1  0
 12 14  1  0
  6 15  1  0
 11 16  1  0
 14 16  2  0
 12 17  2  0
 13 17  1  0
  5 18  2  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 15 22  2  0
  1 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D04767

> <Synonyms>
Lomofungin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lomofungin (USAN)

> <Canonical_Smiles>
COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12

> <MMDid>
33810

> <Molecular_Formula>
C15H10N2O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.053888

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 16  1  0
  4 16  1  0
 11 16  1  0
  5 17  1  0
  6 17  1  0
  1 18  1  0
 13 18  2  0
  2 19  1  0
 12 19  2  0
 12 20  1  0
 15 20  2  0
 13 21  1  0
 14 21  2  0
 14 22  1  0
 11 23  1  0
 18 24  1  0
 22 24  2  0
 25 17  1  1
 24 25  1  0
 19 26  1  0
 25 26  1  0
 20 28  1  0
 22 29  1  0
 21 30  1  0
 27 31  2  0
 15 32  1  0
 26 32  2  0
  9 33  1  0
 10 33  1  0
 23 33  1  0
  7 34  1  0
  8 34  1  0
 27 34  1  0
 23 35  2  0
 27 36  1  0
M  END
> <Source_Id>
D04768

> <Synonyms>
Lonafarnib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lonafarnib (USAN/INN)

> <Canonical_Smiles>
OC(=N)N1CCC(CC(=O)N2CCC(CC2)[C@@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35)CC1

> <MMDid>
33811

> <Molecular_Formula>
C27H31Br2ClN4O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.05022891

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1  8  1  0
  2  9  1  0
  5 10  1  0
  7 10  2  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 10 17  1  0
  8 18  2  0
  9 19  2  0
  3 20  1  0
 15 20  1  0
  4 21  1  0
 16 21  1  0
  8 22  1  0
 13 22  1  0
  9 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D04770

> <Synonyms>
Lonapalene (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lonapalene (USAN)

> <Canonical_Smiles>
COc1c(OC)c(OC(=O)C)c2cc(Cl)ccc2c1OC(=O)C

> <MMDid>
33812

> <Molecular_Formula>
C16H15ClO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.05571771

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
 11  3  1  1
 12  8  1  1
 11 12  1  0
  6 13  2  0
  7 14  2  0
 13 14  1  0
 15  8  1  1
 16  9  1  1
 10 17  1  0
 12 18  1  0
 16 18  1  0
 15 19  1  0
 18 20  1  0
 11 21  1  0
 22  9  1  1
 13 22  1  0
 19 22  1  0
 20 22  1  0
 10 23  1  0
  2 24  1  0
 14 24  1  0
 19 24  1  1
 15 25  1  0
 16 25  1  0
 21 25  1  0
 17 26  2  0
 21 27  1  1
 17 28  1  0
 20 28  1  1
M  END
> <Source_Id>
D04774

> <Synonyms>
Lorajmine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorajmine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC[C@@H]1[C@H]2C[C@@H]3[C@H]4N(C)c5ccccc5[C@]46C[C@H](C2[C@@H]6OC(=O)CCl)N3[C@H]1O

> <MMDid>
33813

> <Molecular_Formula>
C22H28Cl2N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.14769842

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  3  6  1  0
  4  9  1  0
  5  9  1  0
  2 12  1  0
  6 12  1  0
  7 12  1  0
  8 12  1  0
 10 13  2  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
  7 17  1  0
 10 17  1  0
  8 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D04777

> <Synonyms>
Lorbamate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorbamate (USAN/INN)

> <Canonical_Smiles>
CCCC(C)(COC(=N)O)COC(=NC1CC1)O

> <MMDid>
33814

> <Molecular_Formula>
C12H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.157958

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 14  1  0
 13 15  1  0
  1 17  1  0
  2 17  1  0
  6 18  2  0
  7 18  1  0
 16 18  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  1  0
 13 21  1  0
 16 22  1  0
 19 23  1  0
 14 24  1  0
 15 24  1  0
 17 24  1  0
 20 25  1  0
 21 25  1  0
 22 25  1  0
 22 26  2  0
M  END
> <Source_Id>
D04778

> <Synonyms>
Lorcainide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorcainide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3

> <MMDid>
33815

> <Molecular_Formula>
C22H28Cl2N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.15786842

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8  9  2  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  2  0
  6 15  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  2  0
 19 20  1  0
 10 21  1  0
 11 21  1  0
 12 21  1  0
 13 22  1  0
 14 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D04779

> <Synonyms>
Lorcinadol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorcinadol (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(nn1)N2CCN(C\C=C\c3ccccc3)CC2

> <MMDid>
33816

> <Molecular_Formula>
C17H19ClN4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.12982371

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  3  9  1  0
  8  9  2  0
  4 10  2  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
  5 14  1  0
  6 14  2  0
  5 15  2  0
  4 16  1  0
  6 16  1  0
 15 16  1  0
M  END
> <Source_Id>
D04780

> <Synonyms>
Loreclezole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loreclezole (USAN/INN)

> <Canonical_Smiles>
Cl\C(=C/n1cncn1)\c2ccc(Cl)cc2Cl

> <MMDid>
33817

> <Molecular_Formula>
C10H6Cl3N3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.96273013

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  9  1  0
  6  9  2  0
  7 10  1  0
  6 11  1  0
 10 11  1  0
  8 12  1  0
 10 12  1  0
  3 13  1  0
 11 13  2  0
  7 14  1  0
  4 15  1  0
 12 15  1  0
  9 16  1  0
 14 17  2  0
 15 17  1  0
  1 18  1  0
  5 18  1  0
  8 18  1  0
 14 19  1  0
 13 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D04781

> <Synonyms>
Lortalamine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lortalamine (USAN/INN)

> <Canonical_Smiles>
CN1CCC23Oc4ccc(Cl)cc4C(CC(=N2)O)C3C1

> <MMDid>
33818

> <Molecular_Formula>
C15H17ClN2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.09785571

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 11  1  0
  8 11  2  0
  4 12  2  0
  8 13  1  0
  5 14  2  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 11 19  1  0
 14 20  1  0
  9 21  1  0
 10 22  1  0
 16 22  2  0
  1 23  1  0
 15 23  1  0
 17 23  1  0
 16 24  1  0
 17 25  2  0
 18 26  2  0
M  END
> <Source_Id>
D04782

> <Synonyms>
Lorzafone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorzafone (USAN)

> <Canonical_Smiles>
O.CN(C(=O)CN=C(O)CN)c1ccc(Cl)cc1C(=O)c2ccccc2Cl

> <MMDid>
33819

> <Molecular_Formula>
C18H19Cl2N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.07526242

$$$$

  SciTegic01210910592D

 67 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  3 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
 19 20  1  0
 14 21  1  0
 20 21  1  0
 18 22  1  0
 19 22  1  0
  6 23  1  0
  9 23  1  0
  8 24  1  0
 10 24  1  0
  7 25  1  0
 15 25  1  0
 21 26  2  0
 11 27  1  0
 16 27  1  0
 26 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 22 31  2  0
 32 33  2  0
 32 34  1  0
 35 36  2  0
 37 38  1  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 33 45  1  0
 35 46  1  0
 36 47  1  0
 34 48  2  0
 45 49  2  0
 48 49  1  0
 46 50  2  0
 47 51  2  0
 50 51  1  0
 45 52  1  0
 51 52  1  0
 49 53  1  0
 50 53  1  0
 37 54  1  0
 40 54  1  0
 39 55  1  0
 41 55  1  0
 38 56  1  0
 46 56  1  0
 52 57  2  0
 42 58  1  0
 47 58  1  0
 57 58  1  0
 43 59  1  0
 44 60  1  0
 48 61  1  0
 53 62  2  0
M  END
> <Source_Id>
D04783

> <Synonyms>
Losoxantrone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Losoxantrone hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cl.Cl.Cl.OCCNCCNc1ccc2c3c(nn2CCNCCO)c4cccc(O)c4C(=O)c13.OCCNCCNc5ccc6c7c(nn6CCNCCO)c8cccc(O)c8C(=O)c57

> <MMDid>
33820

> <Molecular_Formula>
C44H60Cl4N10O9

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
10

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1012.32988584

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  2  7  2  0
  4  8  1  0
  5  9  2  0
  3 10  2  0
 11 12  2  0
 13 15  1  0
 14 16  1  0
  1 18  2  0
  2 18  1  0
  3 19  1  0
 17 19  2  0
  4 20  2  0
  5 20  1  0
  6 21  2  0
  7 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 23 24  2  0
 17 25  1  0
 23 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 12 32  1  0
 25 32  2  0
 21 33  1  0
 24 33  1  0
 13 34  1  0
 14 34  1  0
 26 34  1  0
 15 35  1  0
 16 35  1  0
 26 36  2  0
 22 39  1  0
 35 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D04784

> <Synonyms>
Losulazine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Losulazine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(Nc4ccnc5cc(ccc45)C(F)(F)F)cc3

> <MMDid>
33821

> <Molecular_Formula>
C27H23ClF4N4O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
3

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.11155251

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  4 15  1  0
  5 15  1  0
  6 16  1  0
  7 16  1  0
 15 16  1  0
  2 17  1  0
 12 17  2  0
 12 18  1  0
 14 18  1  0
  3 19  1  0
 18 19  2  0
 20 13  1  1
 13 21  1  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  9 24  1  0
 19 25  1  0
 20 25  1  0
  1 26  1  0
 14 26  1  0
 23 26  1  0
 10 27  1  0
 11 27  1  0
 22 27  1  0
 21 28  2  0
 21 29  1  0
 22 30  2  0
 23 31  2  0
M  END
> <Source_Id>
D04785

> <Synonyms>
Lotrafiban hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lotrafiban hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1Cc2cc(ccc2N[C@H](CC(=O)O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4

> <MMDid>
33822

> <Molecular_Formula>
C23H33ClN4O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.21903371

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  1  9  1  0
  6  9  1  0
  8  9  2  0
  2 10  1  0
  7 11  1  0
 10 11  1  0
  4 12  1  0
  5 13  2  0
  8 14  1  0
 11 14  2  0
 12 15  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 13 19  1  0
 17 20  2  0
 14 21  1  0
 16 21  1  0
 10 22  2  0
 17 23  1  0
M  END
> <Source_Id>
D04786

> <Synonyms>
Loviride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loviride (USAN/INN)

> <Canonical_Smiles>
CC(=O)c1ccc(C)cc1NC(C(=N)O)c2c(Cl)cccc2Cl

> <MMDid>
33823

> <Molecular_Formula>
C17H16Cl2N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.05888342

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  5  4  1  1
  5  7  1  0
  7  8  1  0
  6  9  2  0
  6 10  1  0
  8 11  1  0
 12 14  2  0
  9 15  1  0
 12 15  1  0
 10 16  2  0
 12 16  1  0
  3 17  1  0
  6 17  1  0
 13 17  1  0
  9 18  1  0
 11 18  1  1
 13 18  1  0
  4 19  1  0
  7 20  1  1
  8 21  1  1
 10 22  1  0
 13 23  2  0
  5 24  1  0
 11 24  1  0
M  END
> <Source_Id>
D04787

> <Synonyms>
Loxoribine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loxoribine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C3=C(N(CC=C)C2=O)C(=NC(=N)N3)O

> <MMDid>
33824

> <Molecular_Formula>
C13H17N5O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.117885

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
 10  9  1  1
  2 11  1  0
  3 12  1  0
 11 12  2  0
  4 13  2  0
 11 13  1  0
  5 14  2  0
 12 14  1  0
 13 15  1  0
  6 16  1  0
  8 16  1  0
  7 17  1  0
 10 17  1  0
  9 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D04788

> <Synonyms>
Lubazodone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lubazodone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc(OC[C@H]2CNCCO2)c3CCCc13

> <MMDid>
33825

> <Molecular_Formula>
C14H19ClFNO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.10883491

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  8 15  1  0
  9 15  1  0
 13 16  1  0
 14 16  1  0
  6 17  1  0
 12 17  2  0
  7 18  1  0
 12 19  1  0
 18 19  2  0
  4 20  2  0
  5 21  2  0
 20 21  1  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 22 25  2  0
  1 26  1  0
 15 26  1  0
 22 26  1  0
 10 27  1  0
 11 27  1  0
 13 27  1  0
 16 28  1  1
 14 29  1  0
 17 29  1  0
 21 30  1  0
 22 30  1  0
M  END
> <Source_Id>
D04789

> <Synonyms>
Lubeluzole (USAN/INN)
 Prosynap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lubeluzole (USAN/INN)

> <Canonical_Smiles>
CN(C1CCN(C[C@@H](O)COc2ccc(F)c(F)c2)CC1)c3nc4ccccc4s3

> <MMDid>
33826

> <Molecular_Formula>
C22H25F2N3O2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.1635544

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  3 11  1  0
 10 12  1  0
 14  8  1  1
 15 10  1  1
 14 15  1  0
 13 16  1  0
 14 16  1  0
 17 13  1  1
 15 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 16 23  2  0
 18 24  2  0
 18 25  1  0
 20 26  1  1
 17 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D04790

> <Synonyms>
Lubiprostone (USAN/INN)
 Amitiza (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lubiprostone (USAN/INN)

> <Canonical_Smiles>
CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CCCCCCC(=O)O)C(=O)C[C@@H]2O1

> <MMDid>
33827

> <Molecular_Formula>
C20H32F2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.2217814

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 12 13  1  0
  3 14  1  0
 10 14  1  0
  8 15  2  0
 11 16  1  0
  9 17  2  0
 15 17  1  0
 16 18  2  0
 15 19  1  0
 18 19  1  0
 14 20  2  0
 18 20  1  0
 12 21  1  0
 16 21  1  0
  4 22  1  0
  5 22  1  0
 13 22  1  0
 19 23  2  0
 17 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D04791

> <Synonyms>
Lucanthone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lucanthone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12

> <MMDid>
33828

> <Molecular_Formula>
C20H25ClN2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.13761171

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  1  0
  3 10  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
  4 14  1  0
 11 14  2  0
  5 15  1  0
 12 15  2  0
  6 16  1  0
 13 16  1  0
 12 17  1  0
 13 18  2  0
  1 19  1  0
  7 19  1  0
  2 20  1  0
  8 20  1  0
M  END
> <Source_Id>
D04793

> <Synonyms>
Lufironil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lufironil (USAN/INN)

> <Canonical_Smiles>
COCCNC(=O)c1cc(ccn1)C(=NCCOC)O

> <MMDid>
33829

> <Molecular_Formula>
C13H19N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.137557

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  1 14  1  0
  4 14  1  0
  5 15  1  0
 10 15  1  0
 11 15  2  0
 10 16  1  0
 12 16  2  0
  6 17  2  0
 13 17  1  0
  7 18  2  0
 16 19  1  0
  2 21  1  0
  3 21  1  0
 18 21  1  0
 21 22  1  0
  8 23  1  0
 20 23  2  0
 11 24  1  0
 14 24  2  0
 12 25  1  0
 20 25  1  0
 19 26  2  0
 20 26  1  0
 19 27  1  0
 17 28  1  0
 18 28  1  0
  9 29  1  0
 13 29  1  0
M  END
> <Source_Id>
D04794

> <Synonyms>
Lupitidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lupitidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cl.Cc1ccc(CC2=CNC(=NCCSCc3oc(cc3)C(C)(C)N)N=C2O)cn1

> <MMDid>
33830

> <Molecular_Formula>
C21H30Cl3N5O2S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.11857913

$$$$

  SciTegic01210910592D

 41 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  7 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 15  1  0
 14 16  2  0
 13 18  2  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 16 19  1  0
 17 20  1  0
 19 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
 25 27  1  0
 26 28  2  0
 25 30  2  0
 26 30  1  0
 29 30  1  0
 27 31  2  0
 28 31  1  0
 29 32  1  0
 31 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
D04815

> <Synonyms>
Homosulfamine
 Mafenide hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Homosulfamine

> <Canonical_Smiles>
O.O.Cl.Cl.Cl.NCc1ccc(cc1)S(=O)(=O)N.NCc2ccc(cc2)S(=O)(=O)N.NCc3ccc(cc3)S(=O)(=O)N

> <MMDid>
33831

> <Molecular_Formula>
C21H37Cl3N6O8S3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
702.09006013

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
 18  9  1  1
 15 18  1  0
 19 10  1  1
 15 19  1  0
  5 20  1  0
 20 16  1  1
  6 21  1  0
 21 17  1  1
 20 21  1  0
  7 22  2  0
  8 23  2  0
 22 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
 22 26  1  0
 24 27  1  1
 25 28  1  1
 26 29  2  0
 11 30  1  0
 12 30  1  0
 16 30  1  0
 13 31  1  0
 14 31  1  0
 26 31  1  0
 17 32  1  0
 27 32  1  0
 28 32  1  0
 27 33  2  0
 28 34  2  0
 23 35  1  0
 29 35  1  0
M  END
> <Source_Id>
D04820

> <Synonyms>
Lurasidone hydrochloride (USAN)
 SM 13496

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lurasidone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@H]4CCCC[C@@H]4CN5CCN(CC5)c6nsc7ccccc67

> <MMDid>
33832

> <Molecular_Formula>
C28H37ClN4O2S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.23257471

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  1 10  1  0
  4 11  1  0
  5 12  2  0
  8 13  1  0
 10 13  2  0
  6 14  1  0
 11 15  1  0
 14 15  2  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 12 18  1  0
  9 19  2  0
 10 19  1  0
  9 20  1  0
 13 20  1  0
  2 21  1  0
 14 21  1  0
 16 21  1  0
  7 22  1  0
  8 22  1  0
 17 22  1  0
 17 23  2  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D04821

> <Synonyms>
Lurosetron mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lurosetron mesylate (USAN)

> <Canonical_Smiles>
Cc1nc[nH]c1CN2CCc3c(C2=O)c4cccc(F)c4n3C.CS(=O)(=O)O

> <MMDid>
33833

> <Molecular_Formula>
C18H21FN4O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.1267552

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 16  2  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 17 18  2  0
 15 19  1  0
 11 20  1  0
 19 20  2  0
 12 21  2  0
 16 21  1  0
 11 22  2  0
 10 23  1  0
 12 24  1  0
 23 24  2  0
 18 25  1  0
 22 25  1  0
 19 26  1  0
  3 28  1  0
 20 28  1  0
 27 28  1  0
 21 29  1  0
 25 29  2  0
  2 30  1  0
  4 30  1  0
  5 30  1  0
  6 31  1  0
  7 31  1  0
 13 31  1  0
 14 32  1  0
 22 32  1  0
 26 32  1  0
 26 33  2  0
 27 34  2  0
 28 35  1  1
  8 36  1  0
 23 36  1  0
  9 37  1  0
 24 37  1  0
 15 38  1  0
 27 38  1  0
M  END
> <Source_Id>
D04822

> <Synonyms>
Lurtotecan dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lurtotecan dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CN5CCN(C)CC5)c6cc7OCCOc7cc6nc34)C2=O

> <MMDid>
33834

> <Molecular_Formula>
C28H32Cl2N4O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.16989142

$$$$

  SciTegic01210910592D

 98104  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  2  0
  7  9  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 18 20  1  0
 19 21  2  0
 22 23  1  0
 10 24  1  0
 11 25  1  0
  2 36  1  0
  3 36  1  0
 26 36  1  0
 18 37  2  0
 19 37  1  0
 27 37  1  0
 12 38  2  0
 28 38  1  0
 29 39  1  0
 32 39  2  0
 28 40  2  0
 30 40  1  0
 31 41  1  0
 33 41  2  0
 20 42  2  0
 21 42  1  0
 13 43  2  0
 39 43  1  0
 14 44  2  0
 38 44  1  0
 15 45  2  0
 43 45  1  0
 22 46  1  0
 47 16  1  1
 48 27  1  1
 49 29  1  1
 50 31  1  1
 51 30  1  1
 52 34  1  1
 17 53  1  0
 54 26  1  1
 23 55  1  0
 46 56  1  1
 48 57  1  0
 49 58  1  0
 50 59  1  0
 52 60  1  0
 53 61  1  1
 54 62  1  0
 51 63  1  0
 47 64  1  0
 65 66  2  0
 65 67  1  0
 33 68  1  0
 35 68  2  0
  5 69  1  0
 61 69  2  0
 24 70  1  0
 65 70  1  0
 32 71  1  0
 45 71  1  0
 35 72  1  0
 41 72  1  0
 40 73  1  0
 44 73  1  0
 46 74  1  0
 55 74  2  0
 47 75  1  0
 62 75  2  0
 48 76  1  0
 60 76  2  0
 49 77  1  0
 59 77  2  0
 50 78  1  0
 56 78  2  0
 51 79  1  0
 57 79  2  0
 52 80  1  0
 58 80  2  0
  4 81  1  0
 54 81  1  0
 63 81  1  0
 25 82  1  0
 53 82  1  0
 64 82  1  0
 34 83  1  0
 42 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  1  0
 59 89  1  0
 60 90  1  0
 61 91  1  0
 62 92  1  0
 63 93  2  0
 64 94  2  0
 95 96  1  0
 96 97  2  0
 96 98  1  0
M  END
> <Source_Id>
D04823

> <Synonyms>
Lutrelin acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lutrelin acetate (USAN)

> <Canonical_Smiles>
CCN=C(O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2cc3ccccc3[nH]2)N=C(O)[C@@H](Cc4ccc(O)cc4)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc5c[nH]c6ccccc56)N=C(O)[C@@H](Cc7cnc[nH]7)N=C(O)[
C@H]8CCC(=N8)O.CC(=O)O

> <MMDid>
33835

> <Molecular_Formula>
C67H89N17O14

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
67

> <N_Count>
17

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1355.677493

$$$$

  SciTegic01210910592D

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  2   3  -1   7   1
M  END
> <Source_Id>
D04825

> <Synonyms>
Sodium polyethylenesulfonate (JAN)
 Lyapolate sodium (USAN)
 Sodium apolate (INN)
 Peson (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium polyethylenesulfonate (JAN)

> <Canonical_Smiles>
[Na+].[O-]S(=O)(=O)C=C

> <MMDid>
33836

> <Molecular_Formula>
C2H3NaO3S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.970061

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 21 22  1  0
 19 23  1  0
 21 24  1  1
 20 25  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D04826

> <Synonyms>
Lycetamine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lycetamine (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN=C(O)[C@H](N)CCCCN

> <MMDid>
33837

> <Molecular_Formula>
C22H47N3O

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.371912

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  1
 10 12  1  0
  8 13  2  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D04827

> <Synonyms>
Lydimycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lydimycin (USAN/INN)

> <Canonical_Smiles>
OC(=O)\C=C\CC[C@H]1SC[C@H]2N=C(O)N[C@@H]12

> <MMDid>
33838

> <Molecular_Formula>
C10H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.072514

$$$$

  SciTegic01210910592D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
 14 15  1  0
 16 17  1  0
 23  1  1  1
 18 23  1  0
 24  2  1  1
 18 24  1  0
 25  3  1  1
 26  4  1  1
 27  5  1  1
 28  6  1  1
 21 29  1  0
 25 29  1  0
 20 30  1  0
 31 19  1  1
 19 32  1  0
 33 14  1  1
 22 34  1  0
 20 35  1  0
 23 36  1  0
 31 36  1  0
 25 37  1  0
 26 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 30 40  1  0
 38 41  1  0
 39 41  1  0
 32 42  1  0
 43  7  1  1
 16 43  1  0
 33 43  1  0
 44  8  1  1
 15 44  1  0
 42 44  1  0
 45  9  1  1
 24 45  1  0
 46 17  1  1
 21 46  1  0
 22 47  1  0
 27 47  1  0
 29 48  1  1
 34 49  2  0
 34 50  1  0
 45 51  1  0
 47 52  1  1
 10 53  1  0
 30 53  1  1
 11 54  1  0
 39 54  1  1
 12 55  1  0
 40 55  1  1
 13 56  1  0
 41 56  1  1
 28 57  1  0
 35 57  1  0
 32 58  1  1
 35 58  1  1
 31 59  1  0
 42 59  1  1
 33 60  1  0
 44 60  1  0
 36 61  1  1
 45 61  1  0
 37 62  1  1
 46 62  1  0
 38 63  1  1
 47 63  1  0
 43 64  1  0
 46 64  1  0
M  END
> <Source_Id>
D04830

> <Synonyms>
Maduramicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maduramicin (USAN/INN)

> <Canonical_Smiles>
N.CO[C@@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]2[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@H](C)[C@H]6O[C@](O)(CC(=O)O)[C@H](C)[C@@H](OC)[C@@H]6OC)O4)[C@@H]7O[C@](C)(O)[C@@H](C)C[C@H]7
C)O[C@H](C)[C@H]1OC

> <MMDid>
33839

> <Molecular_Formula>
C47H83NO17

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.566104

$$$$

  SciTegic01210910592D

  9  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D04834

> <Synonyms>
Magnesium chloride (JAN/USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium chloride (JAN/USP)

> <Canonical_Smiles>
O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-]

> <MMDid>
33840

> <Molecular_Formula>
Cl2H12MgO6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.90556342

$$$$

  SciTegic01210910592D

 28 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3   7  -1  20  -1  27   2
M  END
> <Source_Id>
D04835

> <Synonyms>
Magnesium gluconate (USP)
 Magnesium D-gluconate dihydratae
 Almora (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium gluconate (USP)

> <Canonical_Smiles>
O.[Mg+2].O[C@@H](C[O-])[C@H](O)[C@@H](O)[C@H](O)C(=O)O.O[C@@H](C[O-])[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
33841

> <Molecular_Formula>
C12H24MgO15

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.015993

$$$$

  SciTegic01210910592D

 18  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  8  1  0
  5  8  1  0
  6  8  1  0
  7  8  2  0
  9 13  1  0
 10 13  1  0
 11 13  1  0
 12 13  2  0
M  CHG  8   1   2   2   2   3   2   4  -1   5  -1   6  -1   9  -1  10  -1
M  CHG  1  11  -1
M  END
> <Source_Id>
D04836

> <Synonyms>
Magnesium phosphate (USP)
 Magnesium phosphate pentahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium phosphate (USP)

> <Canonical_Smiles>
O.O.O.O.O.[Mg+2].[Mg+2].[Mg+2].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

> <MMDid>
33842

> <Molecular_Formula>
H10Mg3O13P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
3

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.673073

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 Zn  0  2
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D04837

> <Synonyms>
Zinc iodide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc iodide

> <Canonical_Smiles>
[Zn+2].[I-].[I-]

> <MMDid>
33843

> <Molecular_Formula>
I2Zn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.7380826

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  3  1  1
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
  7 11  1  0
 10 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 10 21  1  1
  6 22  1  0
 12 22  1  0
 11 23  1  1
 12 23  1  1
M  END
> <Source_Id>
D04845

> <Synonyms>
Maltitol (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maltitol (NF)

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO

> <MMDid>
33844

> <Molecular_Formula>
C12H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.131865

$$$$

  SciTegic01210910592D

 46 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Mn  0  2
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 15 17  2  0
  8 18  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
 13 21  2  0
 17 21  1  0
 14 22  2  0
 18 22  1  0
  5 23  2  0
 13 23  1  0
  6 24  2  0
 14 24  1  0
  3 25  1  0
  7 25  1  0
  9 25  1  0
  4 26  1  0
  8 26  1  0
 10 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 11 39  1  0
 12 40  1  0
 33 41  1  0
 34 41  1  0
 35 41  2  0
 39 41  1  0
 36 42  1  0
 37 42  1  0
 38 42  2  0
 40 42  1  0
M  CHG  8  28  -1  30  -1  31  -1  32  -1  33  -1  43   2  44   1  45   1
M  CHG  1  46   1
M  END
> <Source_Id>
D04848

> <Synonyms>
Mangafodipir trisodium (USP)
 Teslascan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mangafodipir trisodium (USP)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Mn+2].Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)[O-])Cc2c([O-])c(C)ncc2COP(=O)(O)[O-])CC(=O)[O-])c1[O-]

> <MMDid>
33845

> <Molecular_Formula>
C22H27MnN4Na3O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.0072646

$$$$

  SciTegic01210910592D

  7  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Mn  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D04852

> <Synonyms>
Manganese chloride tetrahydrate (JAN)
 Manganese chloride (USP)
 Lumenhance (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Manganese chloride tetrahydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.[Cl-].[Cl-].[Mn+2]

> <MMDid>
33846

> <Molecular_Formula>
Cl2H8MnO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.91801502

$$$$

  SciTegic01210910592D

 28 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mn  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3   7  -1  20  -1  27   2
M  END
> <Source_Id>
D04853

> <Synonyms>
Manganese gluconate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Manganese gluconate (USP)

> <Canonical_Smiles>
O.[Mn+2].O[C@@H](C[O-])[C@H](O)[C@@H](O)[C@H](O)C(=O)O.O[C@@H](C[O-])[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
33847

> <Molecular_Formula>
C12H24MnO15

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.0495746

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D04854

> <Synonyms>
Manganese sulfate (USP)
 Manganese sulfate monohydrate
 Manganese sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Manganese sulfate (USP)

> <Canonical_Smiles>
O.[Mn+2].[O-]S(=O)(=O)[O-]

> <MMDid>
33848

> <Molecular_Formula>
H2MnO5S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.9003456

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
 11  5  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7 16  1  0
  8 17  1  0
  6 18  1  0
 15 18  2  0
  9 19  1  0
 15 19  1  0
 10 20  1  0
 14 20  1  1
 15 20  1  0
  5 21  1  0
 12 22  1  1
 13 23  1  1
 11 24  1  0
 14 24  1  0
M  END
> <Source_Id>
D04859

> <Synonyms>
Maribavir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maribavir (USAN/INN)

> <Canonical_Smiles>
CC(C)N=C1Nc2cc(Cl)c(Cl)cc2N1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
33849

> <Molecular_Formula>
C15H19Cl2N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.07526242

$$$$

  SciTegic01210910592D

 49 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 17 19  1  0
 18 20  1  0
 11 23  2  0
 12 23  1  0
 13 24  2  0
 14 24  1  0
 17 25  1  0
 18 25  1  0
 21 26  2  0
 22 26  1  0
 15 27  2  0
 21 27  1  0
 16 28  2  0
 26 28  1  0
 23 29  1  0
 24 29  1  0
 25 30  1  0
 31 29  1  1
 30 31  1  0
  1 32  1  0
  2 32  1  0
  3 32  1  0
 27 32  1  0
 22 33  1  0
 30 33  1  1
 19 34  1  0
 20 34  1  0
 31 34  1  0
  4 35  1  0
 28 35  1  0
 36 38  1  0
 37 39  1  0
 36 41  1  0
 37 41  1  0
 40 41  1  0
 38 42  2  0
 38 43  1  0
 39 44  2  0
 39 45  1  0
 40 46  2  0
 40 47  1  0
 41 48  1  0
M  END
> <Source_Id>
D04860

> <Synonyms>
Maropitant citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maropitant citrate (USAN)

> <Canonical_Smiles>
O.COc1ccc(cc1CN[C@@H]2C3CCN(CC3)[C@H]2C(c4ccccc4)c5ccccc5)C(C)(C)C.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
33850

> <Molecular_Formula>
C38H50N2O9

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.351633

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
  9 15  1  0
 15 16  1  0
 11 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 15 22  2  0
 12 23  1  0
 14 23  1  0
 22 23  1  0
 13 26  1  0
 21 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D04863

> <Synonyms>
Mavacoxib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mavacoxib (USAN)

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(F)cc3)C(F)(F)F

> <MMDid>
33851

> <Molecular_Formula>
C16H11F4N3O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.0508108

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  1  0
 10 12  2  0
  1 18  1  0
 11 18  2  0
 13 18  1  0
 19  2  1  1
 20  3  1  1
  4 21  1  0
 13 22  1  0
 14 22  2  0
 15 22  1  0
 14 23  1  0
 15 24  2  0
 25 17  1  1
 19 25  1  0
 12 26  1  0
 16 27  1  0
 16 28  1  0
 23 29  2  0
 24 29  1  0
 19 30  1  0
 20 31  1  0
 33  5  1  1
 27 33  1  0
 30 33  1  0
 17 34  1  0
 26 34  1  0
 29 35  1  0
 32 36  2  0
 34 36  1  0
  6 37  1  0
 20 37  1  0
 21 37  1  0
  7 38  1  0
 23 38  1  0
 28 38  1  0
 21 39  2  0
 28 40  2  0
 31 41  2  0
 32 42  1  0
 34 43  1  1
  8 44  1  0
 24 44  1  0
  9 45  1  0
 26 45  1  1
 25 46  1  0
 32 46  1  0
 27 47  1  1
 31 47  1  0
 30 48  1  1
 33 48  1  0
M  END
> <Source_Id>
D04864

> <Synonyms>
Maytansine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maytansine (USAN)

> <Canonical_Smiles>
CO[C@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)C)[C@]3(C)O[C@@H]3[C@@H](C)[C@H]4C[C@@]1(O)N=C(O)O4

> <MMDid>
33852

> <Molecular_Formula>
C34H46ClN3O10

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
691.28717471

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  7  8  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  7 15  1  0
  8 16  1  0
  2 19  1  0
 17 19  1  0
  9 20  2  0
 10 20  1  0
 17 20  1  0
 11 21  1  0
 18 21  2  0
 12 22  2  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
 23 24  2  0
 21 25  1  0
  6 26  1  0
 15 26  1  0
 19 26  1  0
 25 27  2  0
  3 28  1  0
 22 28  1  0
  4 29  1  0
 23 29  1  0
  5 30  1  0
 24 30  1  0
 16 31  1  0
 25 31  1  0
M  END
> <Source_Id>
D04868

> <Synonyms>
Mebeverine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mebeverine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2

> <MMDid>
33853

> <Molecular_Formula>
C25H36ClNO5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.22820171

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  4  8  2  0
  2  9  1  0
  4  9  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 14  2  0
  9 15  2  0
 10 15  1  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  5 18  1  0
  6 18  1  0
  7 18  1  0
 11 19  1  0
 12 20  2  0
 12 21  1  0
 13 22  2  0
 13 23  1  0
M  END
> <Source_Id>
D04869

> <Synonyms>
Mebrofenin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mebrofenin (USAN/INN)

> <Canonical_Smiles>
Cc1cc(C)c(N=C(O)CN(CC(=O)O)CC(=O)O)c(C)c1Br

> <MMDid>
33854

> <Molecular_Formula>
C15H19BrN2O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.0477356

$$$$

  SciTegic01210910592D

 28 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
  6 21  1  0
 20 21  1  0
 22 23  1  0
 23 27  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  CHG  2  21   1  24  -1
M  END
> <Source_Id>
D04871

> <Synonyms>
Mecetronium ethylsulfate (USAN/INN)
 Mecetronium ethyl sulfate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mecetronium ethylsulfate (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]

> <MMDid>
33855

> <Molecular_Formula>
C22H49NO4S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.33823

$$$$

  SciTegic01210910592D

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  5  8  1  0
M  END
> <Source_Id>
D04872

> <Synonyms>
Mechlorethamine hydrochloride (USP)
 Chlormethine hydrochloride
 Mustargen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mechlorethamine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN(CCCl)CCCl

> <MMDid>
33856

> <Molecular_Formula>
C5H12Cl3N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.00353213

$$$$

  SciTegic01210910592D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  5
    0.0000    0.0000    0.0000 Na  0  3
M  CHG  2   1  -1   2   1
M  END
> <Source_Id>
D04874

> <Synonyms>
Sodium iodide (JP15/USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium iodide (JP15/USP)

> <Canonical_Smiles>
[Na+].[I-]

> <MMDid>
33857

> <Molecular_Formula>
INa

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.894238

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  7  1  0
  2  7  1  0
  4  8  1  0
  6  8  2  0
  7  8  1  0
  5  9  2  0
  6 10  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
M  END
> <Source_Id>
D04876

> <Synonyms>
Hinokitiol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hinokitiol

> <Canonical_Smiles>
CC(C)C1=CC(=O)C(=CC=C1)O

> <MMDid>
33858

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  1 10  1  0
  6 11  2  0
  7 12  2  0
  8 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  2  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 15 18  1  0
 15 19  2  0
M  END
> <Source_Id>
D04877

> <Synonyms>
Mecloqualone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mecloqualone (USAN/INN)

> <Canonical_Smiles>
CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl

> <MMDid>
33859

> <Molecular_Formula>
C15H11ClN2O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.05599071

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  2  0
 18  3  1  1
 14 18  1  0
 10 19  1  0
 15 19  2  0
 12 20  1  0
 15 20  1  0
 21 11  1  1
 22 14  1  1
 21 22  1  0
 16 23  1  0
 17 24  1  0
  8 25  1  0
  9 26  1  0
 27  4  1  1
 13 27  1  0
 19 27  1  0
 28  5  1  1
 16 28  1  0
 22 28  1  0
 21 29  1  0
 23 29  1  0
 27 29  1  0
 18 30  1  0
 24 30  1  0
 28 30  1  0
 23 31  1  1
 29 32  1  1
 20 33  2  0
 24 34  2  0
 25 35  2  0
 26 36  2  0
 17 37  1  0
 25 37  1  0
 26 38  1  0
 30 38  1  1
M  END
> <Source_Id>
D04878

> <Synonyms>
Meclorisone dibutyrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meclorisone dibutyrate (USAN)

> <Canonical_Smiles>
CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]12C

> <MMDid>
33860

> <Molecular_Formula>
C30H40Cl2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.22019542

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
 11 13  2  0
 11 14  1  0
  8 15  1  0
 14 15  2  0
 12 16  1  0
 14 16  1  0
 13 17  1  0
  9 18  1  0
 16 18  2  0
  1 19  1  0
 10 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D04882

> <Synonyms>
Medazepam hydrochloride (USAN)
 Nobrium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medazepam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CCN=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
33861

> <Molecular_Formula>
C16H16Cl2N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.06905342

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  9 10  2  0
  3 11  1  0
  6 12  2  0
 10 12  1  0
 11 12  1  0
  7 13  2  0
 11 13  1  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
 13 15  1  0
M  END
> <Source_Id>
D04883

> <Synonyms>
Medetomidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medetomidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(c1cnc[nH]1)c2cccc(C)c2C

> <MMDid>
33862

> <Molecular_Formula>
C13H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.10802571

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  6  7  2  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  5 10  2  0
  6 10  1  0
  8 11  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source_Id>
D04884

> <Synonyms>
Medorinone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medorinone (USAN/INN)

> <Canonical_Smiles>
Cc1nccc2NC(=O)C=Cc12

> <MMDid>
33863

> <Molecular_Formula>
C9H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.063663

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  8 10  1  0
  7 11  1  0
  1 14  1  0
 12 14  2  0
  2 15  1  0
  6 16  1  0
 13 16  1  0
 17 12  1  1
 18  7  1  1
 17 18  1  0
 19  8  1  1
 17 19  1  0
 13 20  2  0
 14 20  1  0
 21  3  1  1
  9 21  1  0
 18 21  1  0
 20 21  1  0
 22  4  1  1
 10 22  1  0
 15 22  1  0
 23  5  1  1
 11 23  1  0
 19 23  1  0
 22 23  1  0
 15 24  2  0
 16 25  2  0
M  END
> <Source_Id>
D04885

> <Synonyms>
Medrogestone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medrogestone (USAN/INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(C)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33864

> <Molecular_Formula>
C23H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.24023

$$$$

  SciTegic01210910592D

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4  8  2  0
  1  9  1  0
  5  9  1  0
  6  9  1  0
  7  9  2  0
M  CHG  4   2  -1   3  -1  10   1  11   1
M  END
> <Source_Id>
D04886

> <Synonyms>
Medronate disodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medronate disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OP(=O)(O)CP(=O)([O-])[O-]

> <MMDid>
33865

> <Molecular_Formula>
CH4Na2O6P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.927854

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  5  6  2  0
  4  7  2  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
  8 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
  6 16  1  0
 15 16  2  0
 10 17  1  0
 14 17  1  0
  7 18  1  0
  8 19  1  0
 18 19  2  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 12 22  1  0
 16 23  1  0
 17 24  1  0
 20 25  1  0
 11 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D04888

> <Synonyms>
Medroxalol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medroxalol (USAN/INN)

> <Canonical_Smiles>
CC(CCc1ccc2OCOc2c1)NCC(O)c3ccc(O)c(c3)C(=N)O

> <MMDid>
33866

> <Molecular_Formula>
C20H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.168523

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  5  6  2  0
  4  7  2  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
  8 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
  6 16  1  0
 15 16  2  0
 10 17  1  0
 14 17  1  0
  7 18  1  0
  8 19  1  0
 18 19  2  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 12 22  1  0
 16 23  1  0
 17 24  1  0
 20 25  1  0
 11 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D04889

> <Synonyms>
Medroxalol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medroxalol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(CCc1ccc2OCOc2c1)NCC(O)c3ccc(O)c(c3)C(=N)O

> <MMDid>
33867

> <Molecular_Formula>
C20H25ClN2O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.14520071

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  2  0
 11 19  1  0
 10 20  2  0
 12 20  1  0
  5 21  1  0
 15 21  2  0
  6 22  1  0
 16 22  2  0
 19 23  1  0
 20 24  1  0
 23 25  2  0
 24 26  2  0
  9 27  1  0
 17 27  2  0
 10 28  1  0
 18 28  2  0
 17 29  1  0
 23 29  1  0
 18 30  1  0
 24 30  1  0
 11 31  1  0
 13 31  1  0
 15 31  1  0
 12 32  1  0
 14 32  1  0
 16 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  2  0
 14 36  2  0
 21 37  1  0
 22 38  1  0
 37 38  1  0
 39 40  1  0
 39 41  2  0
 39 42  2  0
 43 44  1  0
 43 45  2  0
 43 46  2  0
M  CHG  4  25   1  26   1  40  -1  44  -1
M  END
> <Source_Id>
D04890

> <Synonyms>
Thiamine disulfide nitrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamine disulfide nitrate (JAN)

> <Canonical_Smiles>
C\C(=C(\CCO)/SS\C(=C(/C)\N(CC1=CN=C(C)NC1=[NH2+])C=O)\CCO)\N(CC2=CN=C(C)NC2=[NH2+])C=O.[O-]N(=O)=O.[O-]N(=O)=O

> <MMDid>
33868

> <Molecular_Formula>
C24H36N10O10S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
10

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.205732

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
 10 12  1  0
  8 13  3  0
  9 14  1  0
 12 14  2  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D04891

> <Synonyms>
Mefenidil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mefenidil (USAN)

> <Canonical_Smiles>
Cc1nc([nH]c1CC#N)c2ccccc2

> <MMDid>
33869

> <Molecular_Formula>
C12H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.095297

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
 10 12  1  0
  8 13  3  0
  9 14  1  0
 12 14  2  0
 11 15  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
 19 23  1  0
M  END
> <Source_Id>
D04892

> <Synonyms>
Mefenidil fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mefenidil fumarate (USAN)

> <Canonical_Smiles>
Cc1nc([nH]c1CC#N)c2ccccc2.OC(=O)\C=C\C(=O)O

> <MMDid>
33870

> <Molecular_Formula>
C16H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.106257

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  1 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  1  0
  9 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D04893

> <Synonyms>
Mefenorex hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mefenorex hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(Cc1ccccc1)NCCCCl

> <MMDid>
33871

> <Molecular_Formula>
C12H19Cl2N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.08945442

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 10 16  1  0
 15 16  2  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
 15 18  1  0
  3 19  1  0
 13 19  1  0
 12 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D04894

> <Synonyms>
Mefexamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mefexamide (USAN/INN)

> <Canonical_Smiles>
CCN(CC)CCN=C(O)COc1ccc(OC)cc1

> <MMDid>
33872

> <Molecular_Formula>
C15H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.178693

$$$$

  SciTegic01210910592D

 73 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 16  1  0
 21  2  1  1
 19 21  1  0
 22  3  1  1
 17 22  1  0
 23  4  1  1
 24  5  1  1
 25  6  1  1
 26  7  1  1
 27  8  1  1
 17 28  1  0
 18 29  1  0
 30 16  1  1
 18 31  1  0
 20 32  1  0
 21 33  1  0
 23 33  1  0
 26 34  1  0
 29 34  1  0
 28 35  1  0
 24 36  1  0
 25 36  1  0
 23 37  1  0
 27 38  1  0
 24 39  1  0
 25 40  1  0
 35 41  1  0
 42  9  1  1
 20 42  1  0
 38 42  1  0
 43 10  1  1
 19 43  1  0
 39 43  1  0
 44 11  1  1
 30 44  1  0
 37 44  1  0
 12 45  1  0
 13 45  1  0
 28 45  1  1
 14 46  1  0
 15 46  1  0
 29 46  1  1
 33 47  2  0
 34 48  1  1
 35 49  1  1
 37 50  1  1
 38 51  1  1
 40 52  2  0
 42 53  1  0
 44 54  1  0
 22 55  1  0
 41 55  1  0
 26 56  1  0
 31 56  1  0
 27 57  1  0
 32 57  1  0
 30 58  1  0
 40 58  1  0
 32 59  1  1
 36 59  1  1
 39 60  1  1
 41 60  1  1
 31 61  1  1
 43 61  1  0
 64 68  1  0
 65 68  1  0
 66 68  1  0
 67 68  2  0
 69 73  1  0
 70 73  1  0
 71 73  1  0
 72 73  2  0
M  CHG  4  62   1  63   1  64  -1  65  -1
M  END
> <Source_Id>
D04896

> <Synonyms>
Megalomicin potassium phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Megalomicin potassium phosphate (USAN)

> <Canonical_Smiles>
[K+].[K+].CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O)O[C@@H]4C[C@@H](
[C@H](O)[C@@H](C)O4)N(C)C.OP(=O)(O)O.OP(=O)([O-])[O-]

> <MMDid>
33873

> <Molecular_Formula>
C44H84K2N2O23P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1148.4214308

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
  1 14  1  0
 11 14  2  0
  2 15  2  0
 12 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
 13 18  1  0
 19 11  1  1
 20  8  1  1
 19 20  1  0
 13 21  2  0
 14 21  1  0
 22 12  1  1
 19 22  1  0
 23  5  1  1
  9 23  1  0
 20 23  1  0
 21 23  1  0
 24  6  1  1
 10 24  1  0
 22 24  1  0
 15 25  1  0
 16 25  1  0
 24 25  1  0
 16 26  2  0
 17 27  2  0
 18 28  2  0
 17 29  1  0
 25 29  1  1
M  END
> <Source_Id>
D04900

> <Synonyms>
Melengestrol acetate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melengestrol acetate (USP)

> <Canonical_Smiles>
CC(=O)O[C@]1(C(=O)C)C(=C)C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
33874

> <Molecular_Formula>
C25H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.23006

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 11  1  0
  5 12  1  0
  6 13  1  0
  7 13  1  0
M  END
> <Source_Id>
D04903

> <Synonyms>
Melizame (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melizame (USAN/INN)

> <Canonical_Smiles>
Oc1cccc(Oc2nn[nH]n2)c1

> <MMDid>
33875

> <Molecular_Formula>
C7H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.049076

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  9  1  0
  4  9  1  0
  5  9  1  0
  1 10  1  0
  3 10  1  0
  6 10  1  0
  7 10  1  0
  2 11  1  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  5 12  1  0
  7 12  1  0
  8 12  1  0
 12 13  1  0
M  END
> <Source_Id>
D04905

> <Synonyms>
Memantine hydrochloride (JAN/USAN)
 Namenda (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Memantine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2

> <MMDid>
33876

> <Molecular_Formula>
C12H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.14407671

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  4 13  2  0
 10 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
  5 16  2  0
 13 16  1  0
 12 17  1  0
 16 17  1  0
 11 18  1  0
 17 18  2  0
  1 19  1  0
 14 19  1  0
 12 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D04906

> <Synonyms>
Memotine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Memotine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(OCC2=NCCc3ccccc23)cc1

> <MMDid>
33877

> <Molecular_Formula>
C17H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.10260671

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  9  1  0
  2 10  3  0
  9 11  1  0
 11 12  1  0
 13 14  1  0
 12 15  1  0
 13 16  1  0
 10 19  1  0
 14 20  1  0
 18 21  1  0
 17 22  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 17 27  1  0
  5 28  1  0
 16 28  1  0
  6 29  1  0
 26 29  1  0
 23 30  2  0
 24 30  1  0
 29 30  1  0
 25 31  1  0
 18 32  1  0
 31 32  2  0
 23 33  1  0
 24 34  2  0
 31 35  1  0
 33 35  2  0
 34 35  1  0
 27 36  1  0
  7 37  1  0
  8 37  1  0
 32 37  1  0
 19 38  1  0
 21 38  1  0
 25 38  1  0
 20 39  1  0
 22 39  1  0
 28 39  1  0
 36 40  2  0
 33 41  1  0
 36 41  1  0
 34 42  1  0
 37 42  1  0
M  END
> <Source_Id>
D04907

> <Synonyms>
Menabitan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Menabitan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCCCCC(C)C(C)c1cc(OC(=O)C(C)CCN2CCCCC2C)c3C4=C(CCN(CC#C)C4)C(C)(C)Oc3c1

> <MMDid>
33878

> <Molecular_Formula>
C37H58Cl2N2O3

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.38244842

$$$$

  SciTegic01210910592D

 31 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  6  7  1  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  6 10  2  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 14 20  2  0
 18 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  2  0
 19 21  1  0
M  CHG  8  12  -1  13  -1  15  -1  16  -1  22   1  23   1  24   1  25   1
M  END
> <Source_Id>
D04908

> <Synonyms>
Menadiol sodium diphosphate (USP)
 Menadiol sodium diphosphate hexahydrate
 Kappadione (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Menadiol sodium diphosphate (USP)

> <Canonical_Smiles>
O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-]

> <MMDid>
33879

> <Molecular_Formula>
C11H20Na4O14P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.991914

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
 10 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
  9 17  1  0
 12 18  1  0
 13 18  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 19 20  1  0
 17 21  1  0
 19 22  1  0
 21 22  1  0
 20 23  1  0
 21 24  2  0
 23 24  1  0
 22 25  2  0
 23 26  2  0
 24 27  1  0
M  END
> <Source_Id>
D04912

> <Synonyms>
Menoctone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Menoctone (USAN/INN)

> <Canonical_Smiles>
OC1=C(CCCCCCCCC2CCCCC2)C(=O)c3ccccc3C1=O

> <MMDid>
33880

> <Molecular_Formula>
C24H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.235145

$$$$

  SciTegic01210910592D

 39 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6 10  2  0
  8 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 14 15  1  0
 11 16  2  0
 13 17  2  0
 17 18  1  0
 11 20  1  0
 18 20  1  0
 15 21  2  0
 16 21  1  0
 16 22  1  0
 17 22  1  0
 19 23  1  0
 12 24  1  0
 18 24  2  0
 19 25  1  0
 23 26  1  0
 27  1  1  1
  8 27  1  0
  9 27  1  0
 28  2  1  1
 12 28  1  0
 25 28  1  0
  3 29  1  0
  4 29  1  0
 19 29  1  1
 13 30  1  0
 20 31  2  0
 21 32  1  0
 22 33  2  0
 23 34  1  1
 25 35  1  1
 27 36  1  0
  5 37  1  0
 14 37  1  1
 24 38  1  0
 26 38  1  1
 26 39  1  0
 28 39  1  0
M  END
> <Source_Id>
D04914

> <Synonyms>
Menogaril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Menogaril (USAN/INN)

> <Canonical_Smiles>
CO[C@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@H]6O[C@@](C)([C@@H](O)[C@@H]([C@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12

> <MMDid>
33881

> <Molecular_Formula>
C28H31NO10

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.194799

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  8  9  1  0
  6 10  2  0
  7 10  1  0
  1 12  1  0
 11 12  2  0
  2 13  1  0
 11 13  1  0
  8 14  1  0
 11 14  1  0
  3 15  1  0
 10 15  1  0
 19 21  1  0
 20 22  2  0
 19 24  2  0
 20 24  1  0
 23 24  1  0
 21 25  2  0
 22 25  1  0
 16 27  1  0
 26 27  2  0
 17 28  1  0
 26 28  1  0
 23 29  1  0
 26 29  1  0
 18 30  1  0
 25 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
D04920

> <Synonyms>
Meobentine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meobentine sulfate (USAN)

> <Canonical_Smiles>
CNC(=NC)NCc1ccc(OC)cc1.CNC(=NC)NCc2ccc(OC)cc2.OS(=O)(=O)O

> <MMDid>
33882

> <Molecular_Formula>
C22H36N6O6S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.241705

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  7 13  1  0
 11 13  2  0
  8 14  2  0
 11 14  1  0
  3 15  1  0
  9 15  1  0
 12 15  1  0
 13 15  1  0
  2 16  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
M  END
> <Source_Id>
D04924

> <Synonyms>
Meptazinol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meptazinol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC1(CCCCN(C)C1)c2cccc(O)c2

> <MMDid>
33883

> <Molecular_Formula>
C15H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.15464171

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  6 10  1  0
  7 10  1  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  2  0
  6 13  1  0
 11 14  2  0
 12 15  2  0
M  END
> <Source_Id>
D04925

> <Synonyms>
Mequidox (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mequidox (USAN/INN)

> <Canonical_Smiles>
Cc1c(CO)n(=O)c2ccccc2n1=O

> <MMDid>
33884

> <Molecular_Formula>
C10H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.069143

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  7  9  1  0
M  END
> <Source_Id>
D04926

> <Synonyms>
Mequinol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mequinol (USAN/INN)

> <Canonical_Smiles>
COc1ccc(O)cc1

> <MMDid>
33885

> <Molecular_Formula>
C7H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.05243

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  8 12  1  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
  6 14  2  0
  7 15  2  0
 14 15  1  0
 10 16  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  2  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D04927

> <Synonyms>
Meradimate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meradimate (USAN/INN)

> <Canonical_Smiles>
CC(C)C1CCC(C)CC1OC(=O)c2ccccc2N

> <MMDid>
33886

> <Molecular_Formula>
C17H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.188529

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  5 10  1  0
  6 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
  7 16  1  0
 10 16  2  0
  8 17  2  0
 11 17  1  0
  4 18  2  0
  9 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 27  1  0
 17 27  1  0
 18 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  CHG  4  23  -1  24  -1  29   1  30   1
M  RAD  1  22   1
M  END
> <Source_Id>
D04928

> <Synonyms>
Meralein sodium (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meralein sodium (USAN/INN)

> <Canonical_Smiles>
O.[Na+].[Hg+].[O-]C1=C=C2Oc3cc([O])c(I)cc3C(=C2C=C1I)c4ccccc4S(=O)(=O)[O-]

> <MMDid>
33887

> <Molecular_Formula>
C19H9HgI2NaO7S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.771422

$$$$

  SciTegic01210910592D

 93 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Co  0  2
    0.0000    0.0000    0.0000 O   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  6  75   1  77  -1  78  -1  79  -1  80  -1  92   2
M  END
> <Source_Id>
D04929

> <Synonyms>
Hydroxocobalamin hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydroxocobalamin hydrochloride (JAN)

> <Canonical_Smiles>
O.Cl.[Co+2].C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)[O-])C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)O[
C@@H]6[C@H](O)[C@@H](O[C@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
33888

> <Molecular_Formula>
C62H90ClCoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1381.54320291

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  1  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  5  9  2  0
  5 10  1  0
M  END
> <Source_Id>
D04931

> <Synonyms>
Mercaptopurine (INN)
 Mercaptopurine anhydrous
 Purinethol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mercaptopurine (INN)

> <Canonical_Smiles>
Sc1ncnc2[nH]cnc12

> <MMDid>
33889

> <Molecular_Formula>
C5H4N4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.015667

$$$$

  SciTegic01210910592D

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Hg  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
M  CHG  2   7  -1   9   1
M  RAD  1   5   1
M  END
> <Source_Id>
D04932

> <Synonyms>
Mercufenol chloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mercufenol chloride (USAN)

> <Canonical_Smiles>
Cl.[Hg+].[O-]c1cccc[c]1

> <MMDid>
33890

> <Molecular_Formula>
C6H5ClHgO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.96870771

$$$$

  SciTegic01210910592D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  2  0
 11 19  1  0
 10 20  2  0
 12 20  1  0
  5 21  1  0
 15 21  2  0
  6 22  1  0
 16 22  2  0
 19 23  1  0
 20 24  1  0
 23 25  2  0
 24 26  2  0
  9 27  1  0
 17 27  2  0
 10 28  1  0
 18 28  2  0
 17 29  1  0
 23 29  1  0
 18 30  1  0
 24 30  1  0
 11 31  1  0
 13 31  1  0
 15 31  1  0
 12 32  1  0
 14 32  1  0
 16 32  1  0
 13 33  2  0
 14 34  2  0
  7 41  1  0
  8 42  1  0
 35 43  1  0
 36 43  1  0
 37 43  2  0
 41 43  1  0
 38 44  1  0
 39 44  1  0
 40 44  2  0
 42 44  1  0
 21 45  1  0
 22 46  1  0
 45 46  1  0
M  END
> <Source_Id>
D04933

> <Synonyms>
Thiamine disulfide phosphate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamine disulfide phosphate (JAN)

> <Canonical_Smiles>
C\C(=C(\CCOP(=O)(O)O)/SS\C(=C(/C)\N(CC1=CN=C(C)NC1=N)C=O)\CCOP(=O)(O)O)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
33891

> <Molecular_Formula>
C24H36N8O10P2S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.147108

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Hg  0  2
    0.0000    0.0000    0.0000 N   0  5
M  CHG  3   1  -1   2   2   3  -1
M  END
> <Source_Id>
D04934

> <Synonyms>
Mercury, ammoniated (USP)
 Mercury amide chloride
 Mercuric amidochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mercury, ammoniated (USP)

> <Canonical_Smiles>
[NH2-].[Cl-].[Hg+2]

> <MMDid>
33892

> <Molecular_Formula>
ClH2HgN

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.95339171

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  3 15  1  0
  9 15  2  0
 11 15  1  0
  4 16  2  0
  9 16  1  0
  5 17  1  0
 10 17  2  0
  7 18  1  0
 13 18  1  0
  6 19  1  0
 10 20  1  0
 19 20  2  0
 12 21  2  0
 19 21  1  0
 12 24  1  0
 14 24  2  0
 11 25  1  0
 23 25  2  0
 16 26  1  0
 22 26  2  0
 17 27  1  0
 22 27  1  0
 22 28  1  0
 23 29  1  0
  1 30  1  0
 20 30  1  0
  8 31  1  0
 13 31  1  0
 14 32  1  0
 21 32  1  0
 18 33  1  1
 23 33  1  0
M  END
> <Source_Id>
D04936

> <Synonyms>
Merimepodib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Merimepodib (USAN/INN)

> <Canonical_Smiles>
COc1cc(NC(=Nc2cccc(CN=C(O)O[C@@H]3CCOC3)c2)O)ccc1c4ocnc4

> <MMDid>
33893

> <Molecular_Formula>
C23H24N4O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.169586

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  6  1  0
  4  6  1  0
  2  7  1  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  8  9  2  0
  4 10  1  0
  8 11  1  0
  7 12  1  0
 10 13  1  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 10 15  1  0
  6 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D04941

> <Synonyms>
Meseclazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meseclazone (USAN/INN)

> <Canonical_Smiles>
CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1

> <MMDid>
33894

> <Molecular_Formula>
C11H10ClNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.03492171

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 12  1  1  1
 10 12  1  0
 13  4  1  1
 11 13  1  0
 10 14  1  0
 11 14  1  0
 15  5  1  1
 16  6  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
  7 18  1  0
 19  2  1  1
  9 19  1  0
 16 19  1  0
 18 19  1  0
 20  3  1  1
 12 20  1  0
 13 20  1  0
 17 20  1  0
 14 21  2  0
 18 22  1  1
M  END
> <Source_Id>
D04947

> <Synonyms>
Mesterolone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mesterolone (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CC(=O)C[C@H]2CC[C@@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]12C

> <MMDid>
33895

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210910592D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
M  CHG  2   7  -1  10   1
M  END
> <Source_Id>
D04948

> <Synonyms>
Potassium L-aspartate (JAN)
 Potassium aspartate
 L-Aspartate potassium
 Aspara K (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium L-aspartate (JAN)

> <Canonical_Smiles>
[K+].N[C@H](CC(=O)[O-])C(=O)O

> <MMDid>
33896

> <Molecular_Formula>
C4H6KNO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.9933909

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  1 13  1  0
  4 14  2  0
  5 14  1  0
 10 14  1  0
  6 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
 12 17  1  0
  9 18  1  0
 17 18  2  0
 13 19  1  0
 15 19  1  0
 11 20  1  0
 13 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
  2 26  1  0
 16 26  1  0
  3 27  1  0
 21 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
D04949

> <Synonyms>
Mesuprine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mesuprine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(CCNC(C)C(O)c2ccc(O)c(NS(=O)(=O)C)c2)cc1

> <MMDid>
33897

> <Molecular_Formula>
C19H27ClN2O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.13292171

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  2  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
  8 14  1  0
 11 15  1  0
  9 16  1  0
 13 16  2  0
 12 17  1  0
 13 18  1  0
M  END
> <Source_Id>
D04950

> <Synonyms>
Metabromsalan (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metabromsalan (USAN)

> <Canonical_Smiles>
OC(=Nc1ccccc1)c2cc(Br)cc(Br)c2O

> <MMDid>
33898

> <Molecular_Formula>
C13H9Br2NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.9000042

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  1  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
  2 12  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
  3 17  1  0
 13 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D04953

> <Synonyms>
Metalol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metalol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNC(C)C(O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
33899

> <Molecular_Formula>
C11H19ClN2O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.08049171

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 12 14  1  0
 10 15  1  0
 14 15  1  0
 13 16  1  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
 14 18  2  0
  3 21  1  0
 16 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D04955

> <Synonyms>
Sematilide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sematilide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
33900

> <Molecular_Formula>
C14H24ClN3O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.12269071

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
 11 13  1  0
 12 14  1  0
  5 16  2  0
  6 16  1  0
 15 16  1  0
  7 17  2  0
  8 17  1  0
  3 18  1  0
  4 19  2  0
  9 20  1  0
 10 21  1  0
 18 21  2  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 19 23  1  0
 23 24  2  0
 20 25  1  0
 23 25  1  0
  1 26  1  0
 15 26  1  0
 21 26  1  0
 11 27  1  0
 12 27  1  0
 13 30  1  0
 14 30  1  0
 17 31  1  0
 27 31  1  0
 28 31  2  0
 29 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  2  0
 33 39  1  1
 34 40  1  1
 35 41  1  1
 36 42  1  1
 37 43  2  0
 37 44  1  0
M  END
> <Source_Id>
D04964

> <Synonyms>
Metesind glucuronate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metesind glucuronate (USAN)

> <Canonical_Smiles>
CN(Cc1ccc(cc1)S(=O)(=O)N2CCOCC2)c3ccc4NC(=N)c5cccc3c45.O[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
33901

> <Molecular_Formula>
C29H34N4O10S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.199567

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  6 17  1  0
 16 17  2  0
  4 18  2  0
 16 19  1  0
  5 20  2  0
 18 20  1  0
  7 21  1  0
 19 21  2  0
 17 22  1  0
  8 23  1  0
 10 23  1  0
 11 23  1  0
 12 24  1  0
 13 24  1  0
 14 24  1  0
  9 25  1  0
 18 25  1  0
 19 25  1  0
 15 26  1  0
 20 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D04965

> <Synonyms>
Perphenazine hydrochloride
 Perphenazine dihydrochloride
 PZC intramuscular injection (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perphenazine hydrochloride

> <Canonical_Smiles>
Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <MMDid>
33902

> <Molecular_Formula>
C21H28Cl3N3OS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.10186613

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  7  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  8 10  2  0
  7 11  1  0
  8 11  1  0
M  CHG  2   9   1  12  -1
M  END
> <Source_Id>
D04970

> <Synonyms>
Methacholine chloride (USAN/INN)
 Provocholine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methacholine chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].CC(C[N+](C)(C)C)OC(=O)C

> <MMDid>
33903

> <Molecular_Formula>
C8H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.10260671

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1  7  2  0
  5  8  1  0
  7  8  1  0
  6  9  2  0
 10  7  1  1
  8 11  2  0
  9 11  1  0
 10 12  1  0
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D04972

> <Synonyms>
Methacycline (USAN)
 Metacycline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methacycline (USAN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2[C@H](O)[C@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
33904

> <Molecular_Formula>
C22H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.137618

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  2 18  1  0
 17 18  1  0
  3 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 21  1  0
  6 22  1  0
 17 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  4 24  1  0
  5 24  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D04973
DB01433

> <Synonyms>
Methadyl acetate (USAN)
 Acetylmethadol (INN)
Methadyl Acetate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Methadyl acetate (USAN)

> <Canonical_Smiles>
CCC(OC(=O)C)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
33905

> <Molecular_Formula>
C23H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.235479

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  2  5  1  0
  4  5  1  0
  3  8  1  0
  6  8  2  0
  5  9  1  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
 10 11  1  0
  6 12  1  0
  7 13  1  0
M  END
> <Source_Id>
D04975

> <Synonyms>
Methallibure (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methallibure (USAN/INN)

> <Canonical_Smiles>
CN=C(S)NNC(=NC(C)C=C)S

> <MMDid>
33906

> <Molecular_Formula>
C7H14N4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.065988

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  3  4  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  8 10  1  0
  6 11  1  0
  9 11  2  0
  7 12  1  0
  8 13  1  0
  9 15  1  0
 12 15  1  0
  2 16  1  0
 12 16  1  0
  4 21  1  0
  7 21  1  0
 10 22  1  0
 14 22  1  0
 17 22  2  0
 18 22  2  0
 11 23  1  0
 16 23  1  0
 19 23  2  0
 20 23  2  0
M  END
> <Source_Id>
D04976

> <Synonyms>
Methalthiazide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methalthiazide (USAN)

> <Canonical_Smiles>
CN1C(CSCC=C)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N

> <MMDid>
33907

> <Molecular_Formula>
C12H16ClN3O4S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.99914771

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 10 14  1  0
 12 14  1  0
 13 14  1  0
  6 15  2  0
  7 16  2  0
  8 17  2  0
 15 17  1  0
  9 18  2  0
 16 18  1  0
  1 19  1  0
 11 19  1  0
 12 19  1  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D04980

> <Synonyms>
Methdilazine hydrochloride (USP)
 Tacaryl hydrochloride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methdilazine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN1CCC(CN2c3ccccc3Sc4ccccc24)C1

> <MMDid>
33908

> <Molecular_Formula>
C18H21ClN2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.11139671

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
  3 12  1  0
  9 12  1  0
 10 12  1  0
 10 13  2  0
 11 13  1  0
  2 14  1  0
 11 14  1  0
 12 14  1  0
 10 15  1  0
 11 16  2  0
M  END
> <Source_Id>
D04982

> <Synonyms>
Methetoin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methetoin (USAN/INN)

> <Canonical_Smiles>
CCC1(N(C)C(=O)N=C1O)c2ccccc2

> <MMDid>
33909

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  5  7  1  0
  7  8  3  0
  6  9  1  0
  3 10  1  0
  8 10  1  0
  9 14  1  0
 10 14  1  0
 11 14  1  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
  4 16  1  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  2  0
M  END
> <Source_Id>
D04985

> <Synonyms>
Methohexital (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methohexital (USP/INN)

> <Canonical_Smiles>
CCC#CC(C)C1(CC=C)C(=NC(=O)N(C)C1=O)O

> <MMDid>
33910

> <Molecular_Formula>
C14H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.131743

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  4 14  2  0
  5 14  1  0
  6 14  1  0
 10 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
 13 17  2  0
 15 17  1  0
  9 18  1  0
 17 18  1  0
 12 19  1  0
 13 20  1  0
 19 20  2  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 18 22  1  0
  2 23  1  0
 19 23  1  0
  3 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D04986

> <Synonyms>
Methopholine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methopholine (USAN)

> <Canonical_Smiles>
COc1cc2CCN(C)C(CCc3ccc(Cl)cc3)c2cc1OC

> <MMDid>
33911

> <Molecular_Formula>
C20H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.14955671

$$$$

  SciTegic01210910592D

 59 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  9 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  2  0
 19 17  1  1
 18 19  1  0
 16 20  1  0
 21  8  1  1
  9 22  1  0
 23 24  1  0
 25 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 20  1  1
 28 32  1  1
 29 33  1  1
 27 34  1  0
 30 35  1  0
  1 37  1  0
  2 37  1  0
 21 37  1  0
 22 37  1  0
 38  3  1  1
 12 38  1  0
 14 38  1  0
 19 38  1  0
 39  4  1  1
 13 39  1  0
 17 39  1  0
 36 39  1  0
 40  5  1  1
 10 40  1  0
 21 40  1  0
 31 40  1  0
 41  6  1  1
 15 41  1  0
 18 41  1  0
 42  7  1  1
 11 42  1  0
 31 42  1  0
 41 42  1  0
 20 43  2  0
 23 44  1  1
 24 45  1  1
 25 46  1  1
 26 47  1  1
 27 48  1  1
 32 49  2  0
 32 50  1  0
 33 51  2  0
 33 52  1  0
 36 53  2  0
 36 54  1  0
 22 55  1  1
 35 55  1  1
 28 56  1  0
 34 56  1  0
 29 57  1  0
 35 57  1  0
 30 58  1  1
 34 58  1  1
M  END
> <Source_Id>
D04987

> <Synonyms>
Monoammonium glycyrrhizinate (JAN)
 Glycyron No.1 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Monoammonium glycyrrhizinate (JAN)

> <Canonical_Smiles>
N.CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)C(=O)O)C(=O)O

> <MMDid>
33912

> <Molecular_Formula>
C42H65NO16

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.430339

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  1 10  1  0
  6 10  1  0
M  END
> <Source_Id>
D04988

> <Synonyms>
Methyl aminolevulinate hydrochloride (USAN)
 Metvixia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyl aminolevulinate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC(=O)CCC(=O)CN

> <MMDid>
33913

> <Molecular_Formula>
C6H12ClNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.05057171

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  7  9  2  0
  1 10  1  0
  7 10  1  0
M  END
> <Source_Id>
D04991

> <Synonyms>
Methyl nicotinate (USAN)
 Heat spray (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyl nicotinate (USAN)

> <Canonical_Smiles>
COC(=O)c1cccnc1

> <MMDid>
33914

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 17 20  1  0
 16 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D04992

> <Synonyms>
Methyl palmoxirate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyl palmoxirate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC1(CO1)C(=O)OC

> <MMDid>
33915

> <Molecular_Formula>
C18H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.250795

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
 12  2  1  1
  7 12  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
  3 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D04997

> <Synonyms>
Methyldopate hydrochloride (USP)
 Aldomet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methyldopate hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1

> <MMDid>
33916

> <Molecular_Formula>
C12H18ClNO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.09243671

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  1  0
 14  1  1  1
 10 14  1  0
  6 15  1  0
 11 15  1  0
 16 10  1  1
 17  7  1  1
 16 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 13 20  1  0
  4 21  1  0
  5 22  1  0
 23 16  1  1
 19 23  1  0
 24  2  1  1
  8 24  1  0
 18 24  1  0
 23 24  1  0
 25  3  1  1
 12 25  1  0
 17 25  1  0
  9 26  1  0
 20 26  1  0
 25 26  1  0
 15 27  2  0
 19 28  1  1
 20 29  2  0
 21 30  2  0
 21 31  1  0
 22 32  2  0
 26 33  1  1
 13 34  1  0
 22 34  1  0
M  END
> <Source_Id>
D05000

> <Synonyms>
Methylprednisolone succinate (JP15)
 Methylprednisolone hemisuccinate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone succinate (JP15)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
33917

> <Molecular_Formula>
C26H34O8

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.22537

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  4  6  2  0
  5  7  1  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  1  0
 14  8  1  1
 15  5  1  1
 14 15  1  0
  9 16  2  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 19 14  1  1
 17 19  1  0
 20  2  1  1
  6 20  1  0
 16 20  1  0
 19 20  1  0
 21  3  1  1
 10 21  1  0
 15 21  1  0
  7 22  1  0
 18 22  1  0
 21 22  1  0
 13 23  2  0
 17 24  1  1
 18 25  2  0
 22 26  1  1
 11 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  CHG  4  27  -1  28  -1  32   1  33   1
M  END
> <Source_Id>
D05001

> <Synonyms>
Methylprednisolone sodium phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone sodium phosphate (USAN)

> <Canonical_Smiles>
[Na+].[Na+].C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COP(=O)([O-])[O-])[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
33918

> <Molecular_Formula>
C22H29Na2O8P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.139547

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  1  0
 15 16  1  0
 21  1  1  1
 17 21  1  0
 11 22  1  0
 18 22  1  0
 23 17  1  1
 24 12  1  1
 23 24  1  0
 18 25  2  0
 21 25  1  0
 19 26  1  0
 20 27  1  0
  9 28  1  0
 10 29  1  0
 30 23  1  1
 26 30  1  0
 31  2  1  1
 13 31  1  0
 25 31  1  0
 30 31  1  0
 32  3  1  1
 19 32  1  0
 24 32  1  0
 14 33  1  0
 27 33  1  0
 32 33  1  0
  4 34  1  0
 15 34  1  0
 28 34  1  0
 22 35  2  0
 26 36  1  1
 27 37  2  0
 28 38  2  0
 29 39  2  0
 33 40  1  1
 20 44  1  0
 29 44  1  0
 16 45  1  0
 41 45  1  0
 42 45  2  0
 43 45  2  0
M  CHG  2  41  -1  46   1
M  END
> <Source_Id>
D05002

> <Synonyms>
Methylprednisolone suleptanate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone suleptanate (USAN/INN)

> <Canonical_Smiles>
[Na+].C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
33919

> <Molecular_Formula>
C33H48NNaO10S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.289665

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  3  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 15  2  1  1
 14 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
 13 18  2  0
  8 19  1  0
 13 19  1  0
 20 10  1  1
 18 20  1  0
 21  9  1  1
 22 11  1  1
 21 22  1  0
 23 15  1  1
 20 23  1  0
 21 23  1  0
 24  5  1  1
 14 24  1  0
 22 24  1  0
 25  6  1  1
 12 25  1  0
 24 25  1  0
 16 26  2  0
 17 27  2  0
 16 28  1  0
 19 28  1  1
 17 29  1  0
 25 29  1  0
M  END
> <Source_Id>
D05003

> <Synonyms>
Methynodiol diacetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methynodiol diacetate (USAN)

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@H](CC[C@@]2(OC(=O)C)C#C)[C@H]3CCC4=C[C@@H](CC[C@H]4[C@H]13)OC(=O)C

> <MMDid>
33920

> <Molecular_Formula>
C25H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.24571

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  7  1  0
  5  8  1  0
  7  8  2  0
  2 10  1  0
  9 10  2  0
  3 11  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  6 13  1  0
  8 13  1  0
  9 14  1  0
  4 15  1  0
  5 15  1  0
M  END
> <Source_Id>
D05004

> <Synonyms>
Metiamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metiamide (USAN/INN)

> <Canonical_Smiles>
CN=C(S)NCCSCc1[nH]cnc1C

> <MMDid>
33921

> <Molecular_Formula>
C9H16N4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.081638

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  8  1  0
  5  8  2  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
  9 13  1  0
 13 15  2  0
 14 16  2  0
  7 17  1  0
 14 17  1  0
 13 18  1  0
 14 18  1  0
  1 19  1  0
 10 19  1  0
  2 20  1  0
 11 20  1  0
  3 21  1  0
 12 21  1  0
M  END
> <Source_Id>
D05005

> <Synonyms>
Metioprim (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metioprim (USAN/INN)

> <Canonical_Smiles>
COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1SC

> <MMDid>
33922

> <Molecular_Formula>
C14H18N4O2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.115047

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1  9  1  0
  4 10  2  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
  5 12  2  0
 10 12  1  0
  8 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  1  0
 13 15  1  0
  9 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D05006

> <Synonyms>
Metizoline hydrochloride (USAN)
 Ellsyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metizoline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1sc2ccccc2c1CC3=NCCN3

> <MMDid>
33923

> <Molecular_Formula>
C13H15ClN2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.06444671

$$$$

  SciTegic01210910592D

 46 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
 18  1  1  1
  7 19  2  0
  8 19  1  0
 16 19  1  0
  9 20  2  0
 10 20  1  0
 15 20  1  0
 11 21  2  0
 12 21  1  0
 15 22  1  0
 23 16  1  1
 24 13  1  1
 17 25  1  0
 24 26  1  0
 18 27  1  0
 22 28  1  0
 23 29  1  0
 22 30  1  1
 26 31  2  0
 17 32  1  0
 27 32  2  0
 18 33  1  0
 28 33  2  0
 23 34  1  0
 25 34  2  0
  2 35  1  0
 24 35  1  0
 29 35  1  0
 21 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  2  0
  3 42  1  0
 14 42  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
M  END
> <Source_Id>
D05007

> <Synonyms>
Metkephamid acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metkephamid acetate (USAN)

> <Canonical_Smiles>
CSCC[C@@H](N(C)C(=O)[C@@H](Cc1ccccc1)N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](N)Cc2ccc(O)cc2)C(=N)O.CC(=O)O

> <MMDid>
33924

> <Molecular_Formula>
C31H44N6O8S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.294135

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  6 17  1  0
 14 17  2  0
  4 18  1  0
  5 18  1  0
  7 18  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
M  END
> <Source_Id>
D05008

> <Synonyms>
Metoclopramide hydrochloride (USAN)
 Metoclopramide hydrochloride monohydrate
 Clopra (TN)
 Reglan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoclopramide hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC

> <MMDid>
33925

> <Molecular_Formula>
C14H25Cl2N3O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.12729742

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 10 13  1  0
 14  7  1  1
 12 14  1  0
 15  8  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
 17 11  1  1
 16 17  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 18 19  1  0
 20  3  1  1
  9 20  1  0
 17 20  1  0
 18 20  1  0
 13 21  2  0
 18 22  1  1
M  END
> <Source_Id>
D05009

> <Synonyms>
Metogest (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metogest (USAN/INN)

> <Canonical_Smiles>
CC1(C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]2(C)[C@@H]1O

> <MMDid>
33926

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  4 11  1  0
  4 12  1  0
  9 13  1  0
 10 14  1  0
  9 16  1  0
 10 16  1  0
  7 17  1  0
 15 17  2  0
  5 18  2  0
 15 19  1  0
  6 20  2  0
 18 20  1  0
  8 21  1  0
 19 21  2  0
 16 22  1  0
 22 23  2  0
 11 24  1  0
 13 24  1  0
 14 24  1  0
 12 25  1  0
 18 25  1  0
 19 25  1  0
 22 26  1  0
 20 29  1  0
 21 29  1  0
  1 30  1  0
 17 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
D05010

> <Synonyms>
Metopimazine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metopimazine (USAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CC4)C(=N)O)c2c1

> <MMDid>
33927

> <Molecular_Formula>
C22H27N3O3S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.149384

$$$$

  SciTegic01210910592D

 46 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  8 13  1  0
 10 14  1  0
 11 14  1  0
  6 15  2  0
  7 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
  3 18  1  0
  9 18  1  0
 11 19  1  0
 15 19  1  0
 23 25  1  0
 24 26  2  0
 27 28  1  0
 20 31  1  0
 21 31  1  0
 23 32  2  0
 24 32  1  0
 27 32  1  0
 29 33  1  0
 30 33  1  0
 25 34  2  0
 26 34  1  0
 29 35  1  0
 31 35  1  0
 33 36  1  0
 22 37  1  0
 28 37  1  0
 30 38  1  0
 34 38  1  0
 39 40  2  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 42 46  1  0
M  END
> <Source_Id>
D05011

> <Synonyms>
Metoprolol fumarate (USP)
 Lopressor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoprolol fumarate (USP)

> <Canonical_Smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc2ccc(OCC(O)CNC(C)C)cc2.OC(=O)\C=C\C(=O)O

> <MMDid>
33928

> <Molecular_Formula>
C34H54N2O10

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.377848

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  1 13  1  0
  8 13  1  0
  2 14  1  0
  8 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  1  0
 12 16  1  0
  6 17  1  0
 18 10  1  1
 17 18  1  0
  7 19  2  0
 20  9  1  1
 18 20  1  0
 15 21  1  0
 17 21  2  0
 19 21  1  0
 16 23  1  1
 22 23  2  0
 13 24  2  0
  3 25  1  0
 11 25  1  0
 19 25  1  0
  4 26  1  0
 12 26  1  0
 20 26  1  0
 14 27  1  0
 22 27  1  0
 24 27  1  0
 22 28  1  0
M  END
> <Source_Id>
D05012

> <Synonyms>
Metoquizine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoquizine (USAN/INN)

> <Canonical_Smiles>
CN1C[C@H](C[C@@H]2[C@@H]1Cc3cn(C)c4cccc2c34)N=C(O)n5nc(C)cc5C

> <MMDid>
33929

> <Molecular_Formula>
C22H27N5O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.22156

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  7  8  1  0
 13  9  1  1
 12 13  1  0
  5 14  1  0
 10 14  2  0
  6 15  1  0
  7 16  1  0
 15 16  1  0
 17 11  1  1
 13 17  1  0
 10 18  1  0
 15 18  2  0
 19 11  1  1
  9 20  1  0
 17 21  1  0
 16 22  2  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
 21 24  1  1
 18 25  1  0
 22 25  1  0
  8 26  1  0
 12 26  1  0
 19 26  1  0
 24 27  2  0
  1 28  1  0
 14 28  1  0
  2 29  1  0
 20 29  1  1
  3 30  1  0
 23 30  1  1
  4 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D05013

> <Synonyms>
Metoserpate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metoserpate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CO[C@@H]1C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@H]([C@@H]1OC)C(=O)OC

> <MMDid>
33930

> <Molecular_Formula>
C24H33ClN2O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.20780071

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
  1 16  1  0
  3 16  1  0
 15 16  2  0
  2 17  1  0
  4 18  2  0
  5 18  1  0
  9 19  1  0
 10 19  1  0
  6 20  2  0
  7 20  1  0
 11 21  1  0
 17 21  2  0
  8 22  1  0
 18 23  1  0
 19 23  1  0
 21 24  1  0
 20 25  1  0
 17 26  1  0
 22 26  2  0
 12 27  1  0
 13 27  1  0
 14 27  1  0
 15 28  1  0
 22 28  1  0
 24 28  1  0
 23 29  2  0
 24 30  2  0
M  END
> <Source_Id>
D05015

> <Synonyms>
Metrenperone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metrenperone (USAN/INN)

> <Canonical_Smiles>
CC1=CN2C(=O)C(=C(C)N=C2C=C1)CCN3CCC(CC3)C(=O)c4ccc(F)cc4

> <MMDid>
33931

> <Molecular_Formula>
C24H26FN3O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.2009052

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  1  5  1  0
  4  6  2  0
  4  7  1  0
  5  7  2  0
  2  8  1  0
  5  8  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Source_Id>
D05016

> <Synonyms>
Metronidazole hydrochloride (USAN)
 Flagyl I.V. (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metronidazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1ncc(N(=O)=O)n1CCO

> <MMDid>
33932

> <Molecular_Formula>
C6H10ClN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.04106971

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  1  5  1  0
  4  6  2  0
  4  7  1  0
  5  7  2  0
  2  8  1  0
  5  8  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  3 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
D05017

> <Synonyms>
Metronidazole phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metronidazole phosphate (USAN)

> <Canonical_Smiles>
Cc1ncc(N(=O)=O)n1CCOP(=O)(O)O

> <MMDid>
33933

> <Molecular_Formula>
C6H10N3O6P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.030724

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  2 10  1  0
  3 10  1  0
  7 10  1  0
  4 11  1  0
  5 11  1  0
  8 11  1  0
  9 12  2  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
 11 14  1  0
  9 15  1  0
  6 17  1  0
  9 17  1  0
 12 18  1  0
 13 18  1  0
 14 18  1  0
 16 18  2  0
M  END
> <Source_Id>
D05018

> <Synonyms>
Meturedepa (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meturedepa (USAN/INN)

> <Canonical_Smiles>
CCOC(=NP(=O)(N1CC1(C)C)N2CC2(C)C)O

> <MMDid>
33934

> <Molecular_Formula>
C11H22N3O3P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.139879

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  2  0
 11 13  1  0
  1 14  1  0
  2 14  1  0
 12 14  1  0
 13 14  1  0
  7 15  2  0
  9 15  1  0
  8 16  2  0
 10 16  1  0
 13 17  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 28 32  1  1
 29 33  1  1
 30 34  2  0
 30 35  1  0
 31 36  2  0
 31 37  1  0
M  END
> <Source_Id>
D05019

> <Synonyms>
Metyrapone tartrate (USAN)
 Metopirone ditartrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metyrapone tartrate (USAN)

> <Canonical_Smiles>
CC(C)(C(=O)c1cccnc1)c2cccnc2.O[C@@H]([C@H](O)C(=O)O)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
33935

> <Molecular_Formula>
C22H26N2O13

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.143493

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 14  2  0
 13 14  1  0
  4 15  1  0
 12 15  1  0
 13 16  1  0
 17  5  1  1
 18  6  1  1
  7 19  1  0
 20 16  1  1
 17 20  1  0
 18 20  1  0
 16 21  1  1
 22  1  1  1
  8 22  1  0
 14 22  1  0
 17 22  1  0
 23  2  1  1
  9 23  1  0
 18 23  1  0
 10 24  1  0
 11 24  1  0
 23 24  1  0
 15 25  2  0
 19 26  2  0
 19 27  1  0
 21 28  2  0
 24 29  1  1
  3 30  1  0
 21 30  1  0
M  CHG  2  27  -1  31   1
M  END
> <Source_Id>
D05020

> <Synonyms>
Mexrenoate potassium (USAN)
 Mexrenoate potassium dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mexrenoate potassium (USAN)

> <Canonical_Smiles>
O.O.[K+].COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)CCC(=O)[O-])[C@@H]13

> <MMDid>
33936

> <Molecular_Formula>
C24H37KO8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.2125519

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
 11 12  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  1 21  1  0
  2 21  1  0
 14 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  1  1
 19 23  2  0
  9 24  1  0
 19 24  1  0
 20 24  1  0
 10 25  1  0
 20 25  1  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 17 35  1  1
 21 35  1  0
  3 36  1  0
 25 36  1  0
 33 36  2  0
 34 36  2  0
M  END
> <Source_Id>
D05021

> <Synonyms>
Mezlocillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mezlocillin (USAN/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C(O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
33937

> <Molecular_Formula>
C21H25N5O8S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.114457

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
 11 12  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  1 21  1  0
  2 21  1  0
 14 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  1  1
 19 23  2  0
  9 24  1  0
 19 24  1  0
 20 24  1  0
 10 25  1  0
 20 25  1  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 17 35  1  1
 21 35  1  0
  3 36  1  0
 25 36  1  0
 33 36  2  0
 34 36  2  0
M  CHG  2  27  -1  37   1
M  END
> <Source_Id>
D05022

> <Synonyms>
Mezlocillin sodium (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mezlocillin sodium (USP)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](N=C(O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
33938

> <Molecular_Formula>
C21H24N5NaO8S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
561.096402

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  8 12  1  0
  7 13  2  0
 10 13  1  0
  7 14  1  0
 11 14  2  0
 10 15  1  0
  1 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D05023

> <Synonyms>
Sulfamonomethoxine hydrate (JP15)
 Daimeton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfamonomethoxine hydrate (JP15)

> <Canonical_Smiles>
O.COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1

> <MMDid>
33939

> <Molecular_Formula>
C11H14N4O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.073577

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  1  0
 13 14  1  0
  7 16  1  0
 15 17  1  0
  1 20  1  0
  2 20  1  0
 13 21  1  0
 18 21  2  0
 11 22  2  0
 18 22  1  0
 12 23  2  0
 21 23  1  0
  8 24  2  0
  9 25  2  0
 24 25  1  0
 10 26  1  0
 19 27  1  0
 28 20  1  1
 23 28  1  0
 14 29  1  0
 29 15  1  1
 28 29  1  0
 22 30  1  0
 24 31  1  0
 26 31  2  0
 25 32  1  0
 26 32  1  0
  3 33  1  0
 16 33  1  0
 17 33  1  0
 27 34  2  0
  4 35  1  0
 19 35  1  0
 27 36  1  0
 29 36  1  0
M  END
> <Source_Id>
D05024

> <Synonyms>
Mibefradil dihydrochloride (USAN)
 Posicor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mibefradil dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@H]1C(C)C

> <MMDid>
33940

> <Molecular_Formula>
C29H40Cl2FN3O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.24307562

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 12  1  1  1
 10 12  1  0
 10 13  1  0
 11 13  2  0
  4 14  1  0
 11 14  1  0
 15  5  1  1
 13 15  1  0
 16  6  1  1
 15 16  1  0
 17  7  1  1
 18 12  1  1
 16 18  1  0
 17 18  1  0
 19  2  1  1
  8 19  1  0
 17 19  1  0
 20  3  1  1
  9 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  0
M  END
> <Source_Id>
D05025

> <Synonyms>
Mibolerone (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mibolerone (USP/INN)

> <Canonical_Smiles>
C[C@H]1CC2=CC(=O)CC[C@H]2[C@@H]3CC[C@@]4(C)[C@H](CC[C@]4(C)O)[C@@H]13

> <MMDid>
33941

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  8  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 10 17  1  1
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  1 24  1  0
  9 24  1  0
  7 25  1  0
 15 25  1  1
M  END
> <Source_Id>
D05026

> <Synonyms>
Cefroxadine (JP15)
 Cefroxadine dihydrate
 Oraspor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefroxadine (JP15)

> <Canonical_Smiles>
O.O.COC1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O

> <MMDid>
33942

> <Molecular_Formula>
C16H23N3O7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.125673

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  1 20  2  0
  1 21  1  0
  3 21  1  0
  2 22  1  0
  3 22  1  0
M  END
> <Source_Id>
D05027

> <Synonyms>
Midaflur (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midaflur (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)C1(NC(=N)C(N1)(C(F)(F)F)C(F)(F)F)C(F)(F)F

> <MMDid>
33943

> <Molecular_Formula>
C7H3F12N3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
12

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.0135354

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 11  1  0
  6 12  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
  4 14  2  0
  8 15  1  0
  5 16  2  0
 14 16  1  0
  7 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 12 19  1  0
 16 20  1  0
  9 21  1  0
 11 21  2  0
 10 22  1  0
 18 22  2  0
 11 23  1  0
 13 23  1  0
 17 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D05028

> <Synonyms>
Midazolam maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midazolam maleate (USAN)

> <Canonical_Smiles>
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(=O)O

> <MMDid>
33944

> <Molecular_Formula>
C22H17ClFN3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.08916291

$$$$

  SciTegic01210910592D

 43 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 21  2  0
 18 22  1  0
 15 23  2  0
 20 23  1  0
 16 24  2  0
 21 24  1  0
 17 25  1  0
 26 17  1  1
 21 27  1  0
 22 27  2  0
 20 28  1  0
 22 29  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 30 31  2  0
 25 32  1  0
 29 33  1  0
 19 34  1  0
 35  1  1  1
 32 35  1  0
 18 36  1  0
 33 36  2  0
  2 37  1  0
 25 37  1  1
 34 37  1  0
 23 38  1  0
 26 38  1  0
 30 38  1  0
 24 39  1  0
 31 39  1  0
 35 39  1  0
 33 40  1  0
 34 41  2  0
  3 42  1  0
 32 42  1  1
 26 43  1  0
 35 43  1  0
M  END
> <Source_Id>
D05029

> <Synonyms>
Midostaurin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Midostaurin (USAN/INN)

> <Canonical_Smiles>
CO[C@H]1[C@H](C[C@@H]2O[C@]1(C)n3c4ccccc4c5c6CN=C(O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9

> <MMDid>
33945

> <Molecular_Formula>
C35H30N4O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.226706

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  1  0
 11 20  1  0
 13 20  2  0
 15 20  1  0
 16 20  1  0
 14 21  2  0
 17 21  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D05030

> <Synonyms>
Mifobate (USAN/INN)
 Clenicor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mifobate (USAN/INN)

> <Canonical_Smiles>
COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC

> <MMDid>
33946

> <Molecular_Formula>
C11H17ClO7P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.01380671

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  2  1  1
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  7  1  0
  2  8  1  0
  4  9  1  1
  5 10  1  1
  6 11  1  1
M  END
> <Source_Id>
D05031

> <Synonyms>
Migalastat hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Migalastat hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
33947

> <Molecular_Formula>
C6H14ClNO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.06113671

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  7  6  1  1
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  4 11  1  0
  5 11  1  0
  7 11  1  0
  6 12  1  0
  8 13  1  1
  9 14  1  1
 10 15  1  1
M  END
> <Source_Id>
D05032

> <Synonyms>
Miglustat (USAN/INN)
 Zavesca (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miglustat (USAN/INN)

> <Canonical_Smiles>
CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO

> <MMDid>
33948

> <Molecular_Formula>
C10H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.147059

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
D05033

> <Synonyms>
Milacemide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milacemide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCNCC(=N)O

> <MMDid>
33949

> <Molecular_Formula>
C7H17ClN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.10294071

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  8  1  0
  6  9  2  0
  8  9  1  0
  9 10  1  0
  7 12  2  0
 10 13  2  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
 14 15  1  0
 11 16  1  0
  2 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D05034

> <Synonyms>
Todralazine hydrochloride hydrate (JP15)
 Apiracohl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Todralazine hydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.Cl.CCOC(=NNc1nncc2ccccc12)O

> <MMDid>
33950

> <Molecular_Formula>
C11H15ClN4O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.08326871

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  4  8  2  0
  6  8  1  0
  7  8  1  0
  6  9  2  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  9 11  1  0
M  END
> <Source_Id>
D05035

> <Synonyms>
Milameline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Milameline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CO\N=C\C1=CCCN(C)C1

> <MMDid>
33951

> <Molecular_Formula>
C8H15ClN2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.08729071

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6 11  1  0
  7 11  2  0
  8 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  2  0
 12 13  1  0
 14  6  1  1
 13 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
  7 17  1  0
  8 18  2  0
 17 19  2  0
 18 19  1  0
  5 20  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  1 23  1  0
 17 23  1  0
  2 24  1  0
 18 24  1  0
  3 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D05037

> <Synonyms>
Trimetoquinol hydrochloride (JP15)
 Trimetoquinol hydrochloride hydrate
 Tretoquinol hydrate
 Caluyon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetoquinol hydrochloride (JP15)

> <Canonical_Smiles>
O.Cl.COc1cc(C[C@H]2NCCc3cc(O)c(O)cc23)cc(OC)c1OC

> <MMDid>
33952

> <Molecular_Formula>
C19H26ClNO6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.14486671

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 14  6  1  1
 12 14  1  0
 15  7  1  1
 13 15  1  0
 14 15  1  0
  8 16  2  0
 10 17  1  0
 16 17  1  0
  9 18  2  0
 16 18  1  0
 19 12  1  1
 17 20  2  0
 19 20  1  0
  1 21  1  0
 18 21  1  0
 20 21  1  0
 11 22  1  0
 13 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D05038

> <Synonyms>
Mimbane hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mimbane hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cn1c2[C@H]3C[C@H]4CCCC[C@@H]4CN3CCc2c5ccccc15

> <MMDid>
33953

> <Molecular_Formula>
C20H27ClN2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.18627571

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  1 14  1  0
 13 14  2  0
  5 15  2  0
  6 15  1  0
 13 16  1  0
 15 16  1  0
 14 17  1  0
  7 18  1  0
 17 18  2  0
 16 19  2  0
 17 20  1  0
 19 20  1  0
  8 21  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 12 22  1  0
M  END
> <Source_Id>
D05039

> <Synonyms>
Minaprine (USAN/INN)
 Cantor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minaprine (USAN/INN)

> <Canonical_Smiles>
CC1=CC(=NNC1=NCCN2CCOCC2)c3ccccc3

> <MMDid>
33954

> <Molecular_Formula>
C17H22N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.179361

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  1 14  1  0
 13 14  2  0
  5 15  2  0
  6 15  1  0
 13 16  1  0
 15 16  1  0
 14 17  1  0
  7 18  1  0
 17 18  2  0
 16 19  2  0
 17 20  1  0
 19 20  1  0
  8 21  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 12 22  1  0
M  END
> <Source_Id>
D05040

> <Synonyms>
Minaprine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minaprine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CC1=CC(=NNC1=NCCN2CCOCC2)c3ccccc3

> <MMDid>
33955

> <Molecular_Formula>
C17H24Cl2N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.13271642

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  1  0
 10 11  1  0
  2 15  1  0
 16  8  1  1
 12 16  1  0
 17  9  1  1
 10 18  1  0
 18 15  1  1
 19 11  1  1
 17 19  1  0
 13 20  1  0
 12 21  1  0
 14 22  1  0
 21 22  1  0
 23 17  1  1
 20 23  1  0
 24  3  1  1
 14 24  1  0
 16 24  1  0
 23 24  1  0
 25  4  1  1
 13 25  1  0
 18 25  1  0
 19 25  1  0
  5 26  1  0
  6 26  1  0
 20 26  1  1
 15 27  2  0
 21 28  1  1
  7 29  1  0
 22 29  1  1
M  END
> <Source_Id>
D05041

> <Synonyms>
Minaxolone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minaxolone (USAN/INN)

> <Canonical_Smiles>
CCO[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@H]4CC[C@@H](C(=O)C)[C@@]4(C)C[C@@H]([C@@H]23)N(C)C)C[C@H]1O

> <MMDid>
33956

> <Molecular_Formula>
C25H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.324294

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
 10 13  1  0
  7 14  2  0
  8 15  2  0
  9 15  1  0
  8 16  1  0
 10 16  2  0
 12 17  1  0
 14 18  1  0
  2 19  1  0
 11 19  1  0
 12 20  2  0
 15 20  1  0
 13 21  2  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  2  0
 14 26  1  0
 16 26  1  0
M  END
> <Source_Id>
D05044

> <Synonyms>
Minocromil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minocromil (USAN/INN)

> <Canonical_Smiles>
CCCc1c2OC(=CC(=O)c2cc3c(NC)cc(nc13)C(=O)O)C(=O)O

> <MMDid>
33957

> <Molecular_Formula>
C18H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.100838

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  9  7  1  1
  8  9  1  0
  7 10  1  0
 11  8  1  1
  5 12  1  0
 10 12  2  0
  6 13  1  0
  9 14  1  0
 10 15  1  0
 13 15  2  0
 11 17  1  0
 14 18  1  0
 15 18  1  0
 16 19  2  0
 17 19  1  0
 14 20  2  0
 16 21  1  0
 16 22  1  0
 11 23  1  0
 20 23  1  0
 21 23  1  0
 22 24  2  0
  1 25  1  0
  2 25  1  0
 12 25  1  0
  3 26  1  0
  4 26  1  0
 17 26  1  1
 13 27  1  0
 18 28  2  0
 19 29  1  0
 20 30  1  0
 21 31  2  0
 22 32  1  0
 23 33  1  1
M  END
> <Source_Id>
D05045

> <Synonyms>
Minocycline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Minocycline (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)N(C)C

> <MMDid>
33958

> <Molecular_Formula>
C23H27N3O7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.184902

$$$$

  SciTegic01210910592D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  2 14  1  0
 15 16  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
  9 20  1  0
 10 21  2  0
 11 21  1  0
 12 22  2  0
 13 22  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
  4 24  1  0
  5 25  2  0
 17 26  1  0
 18 27  1  0
 24 28  2  0
 25 28  1  0
 26 29  1  0
 24 30  1  0
 25 31  1  0
 21 32  1  0
 22 33  1  0
 29 34  2  0
 27 35  2  0
 28 35  1  0
 15 36  1  0
 17 36  1  0
 18 36  1  0
 14 37  1  0
 16 37  1  0
 26 37  1  0
 27 38  1  0
 29 39  1  0
M  END
> <Source_Id>
D05046

> <Synonyms>
Mioflazine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mioflazine hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cl.OC(=Nc1c(Cl)cccc1Cl)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C2)C(=N)O

> <MMDid>
33959

> <Molecular_Formula>
C29H34Cl4F2N4O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.13530824

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  4 16  2  0
  5 18  2  0
  6 18  1  0
  8 18  1  0
  9 19  1  0
 10 19  1  0
  7 20  2  0
 17 21  2  0
 20 22  1  0
 11 23  2  0
 17 23  1  0
 12 24  2  0
 21 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 19 26  1  0
 21 26  1  0
 22 26  1  0
 22 27  2  0
 16 28  1  0
 20 28  1  0
M  END
> <Source_Id>
D05048

> <Synonyms>
Mirfentanil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mirfentanil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C(N(C1CCN(CCc2ccccc2)CC1)c3cnccn3)c4occc4

> <MMDid>
33960

> <Molecular_Formula>
C22H25ClN4O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.16660371

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  2  1  1
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  1  0
 10 13  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 15 17  1  0
 12 18  1  1
 16 19  1  0
 10 20  1  0
  9 21  1  0
 12 21  1  0
 13 22  1  1
 18 22  2  0
 14 23  1  1
 15 24  1  1
 16 25  1  1
 18 26  1  0
 17 27  1  1
 19 27  1  0
  3 28  1  0
 19 28  1  1
M  END
> <Source_Id>
D05049

> <Synonyms>
Mirincamycin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mirincamycin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCC1CN[C@H](C1)C(=N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
33961

> <Molecular_Formula>
C19H36Cl2N2O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.17219942

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 16  1  0
 14 16  1  0
  7 17  1  0
  8 17  1  0
 18 11  1  1
 13 18  1  0
 19 12  1  1
 14 19  1  0
  9 20  2  0
 15 21  2  0
 10 22  2  0
 20 22  1  0
 20 23  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 24 25  2  0
  1 26  1  0
 18 26  1  0
 19 26  1  0
 15 27  1  0
 17 27  1  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
M  END
> <Source_Id>
D05050

> <Synonyms>
Mirisetron maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mirisetron maleate (USAN)

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1CC(C2)N=C(O)C3=CN(C4CCCCC4)c5ccccc5C3=O.OC(=O)\C=C/C(=O)O

> <MMDid>
33962

> <Molecular_Formula>
C28H35N3O6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.252587

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  6  1  0
  5  6  1  0
  2  8  1  0
  7  8  2  0
  3  9  1  0
  4  9  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 10 12  2  0
 10 13  2  0
  1 14  1  0
  5 14  1  0
M  END
> <Source_Id>
D05052

> <Synonyms>
Misonidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Misonidazole (USAN/INN)

> <Canonical_Smiles>
COCC(O)Cn1ccnc1N(=O)=O

> <MMDid>
33963

> <Molecular_Formula>
C7H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.074957

$$$$

  SciTegic01210910592D

114119  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 16  1  0
  2 20  1  0
  3 20  1  0
  4 21  1  0
 18 21  1  0
 22  5  1  1
 17 22  1  0
 23  6  1  1
 24  7  1  1
 25  8  1  1
 26  9  1  1
 17 27  1  0
 28 16  1  1
 19 29  1  0
 27 30  1  0
 21 31  2  0
 23 31  1  0
 24 32  1  0
 25 32  1  0
 23 33  1  0
 26 34  1  0
 24 35  1  0
 25 36  1  0
 30 37  1  0
 38 10  1  1
 19 38  1  0
 34 38  1  0
 39 11  1  1
 18 39  1  0
 35 39  1  0
 40 12  1  1
 28 40  1  0
 33 40  1  0
 13 41  1  0
 20 41  1  0
 27 41  1  1
 30 42  1  1
 33 43  2  0
 34 44  1  1
 36 45  2  0
 14 46  1  0
 38 46  1  0
 15 47  1  0
 40 47  1  0
 22 48  1  0
 37 48  1  0
 26 49  1  0
 29 49  1  0
 28 50  1  0
 36 50  1  0
 29 51  1  1
 32 51  1  1
 35 52  1  1
 37 52  1  1
 31 53  1  0
 39 53  1  0
 54 69  1  0
 55 73  1  0
 56 73  1  0
 57 74  1  0
 71 74  1  0
 75 58  1  1
 70 75  1  0
 76 59  1  1
 77 60  1  1
 78 61  1  1
 79 62  1  1
 70 80  1  0
 81 69  1  1
 72 82  1  0
 80 83  1  0
 74 84  2  0
 76 84  1  0
 77 85  1  0
 78 85  1  0
 76 86  1  0
 79 87  1  0
 77 88  1  0
 78 89  1  0
 83 90  1  0
 91 63  1  1
 72 91  1  0
 87 91  1  0
 92 64  1  1
 71 92  1  0
 88 92  1  0
 93 65  1  1
 81 93  1  0
 86 93  1  0
 66 94  1  0
 73 94  1  0
 80 94  1  1
 83 95  1  1
 86 96  2  0
 87 97  1  1
 89 98  2  0
 67 99  1  0
 91 99  1  0
 68100  1  0
 93100  1  0
 75101  1  0
 90101  1  0
 79102  1  0
 82102  1  0
 81103  1  0
 89103  1  0
 82104  1  1
 85104  1  1
 88105  1  1
 90105  1  1
 84106  1  0
 92106  1  0
107108  2  0
107109  1  0
108110  1  0
109111  2  0
109112  1  0
110113  2  0
110114  1  0
M  END
> <Source_Id>
D05053

> <Synonyms>
Mitemcinal fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitemcinal fumarate (USAN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C(C)C)[C@@]4(C)CC(=C(O4)[C@@H](C)C(=O)[C@]1(C)OC)C.CC[C@@H]5OC(=O)[C@@H](C)[C
@H](O[C@@H]6C[C@@](C)(OC)[C@H](O)[C@@H](C)O6)[C@@H](C)[C@H](O[C@H]7O[C@@H](C)C[C@H]([C@@H]7O)N(C)C(C)C)[C@@]8(C)CC(=C(O8)[C@@H](C)C(=O)[C@]5(C)OC)C.OC(=O)\C=C\C(=O)O

> <MMDid>
33964

> <Molecular_Formula>
C84H142N2O28

> <H_Count>
142

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
84

> <N_Count>
2

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1626.974918

$$$$

  SciTegic01210910592D

 20 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  1  1  1
  4  2  1  1
  5  3  1  1
  6  4  1  1
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  9 10  1  0
  7 11  1  1
  8 12  1  1
  9 13  1  1
 10 14  1  1
 11 15  2  0
 12 15  1  0
 13 16  2  0
 14 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 14 20  2  0
M  END
> <Source_Id>
D05054

> <Synonyms>
Mitindomide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitindomide (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4[C@H]3[C@@H]5[C@H]4C(=NC5=O)O)[C@H]12

> <MMDid>
33965

> <Molecular_Formula>
C14H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.079708

$$$$

  SciTegic01210910592D

 50 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  2  0
 17 19  1  0
 18 20  1  0
 26  2  1  1
  4 26  1  0
  5 27  2  0
  6 27  1  0
  7 28  2  0
  8 28  1  0
  9 29  2  0
 10 29  1  0
 13 30  2  0
 14 30  1  0
 11 31  2  0
 12 31  1  0
 15 32  2  0
 16 32  1  0
 33 21  1  1
 22 33  1  0
 36 23  1  1
 27 36  1  0
 28 37  1  0
 24 38  2  0
 25 39  2  0
 34 40  2  0
 38 40  1  0
  3 41  1  0
 24 41  1  0
 34 41  1  0
 17 42  1  0
 18 42  1  0
 29 42  1  0
 19 43  1  0
 20 43  1  0
 30 43  1  0
 25 44  1  0
 31 44  1  0
 35 44  1  0
 26 45  1  0
 35 45  1  0
 39 45  1  0
 35 46  2  0
 21 47  1  0
 32 47  1  0
 22 48  1  0
 36 48  1  0
 33 49  1  0
 36 49  1  0
 23 50  1  0
 34 50  1  0
M  END
> <Source_Id>
D05060

> <Synonyms>
Mitratapide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitratapide (USAN/INN)

> <Canonical_Smiles>
CC[C@H](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@](CSc6nncn6C)(O5)c7ccc(Cl)cc7)cc4

> <MMDid>
33966

> <Molecular_Formula>
C36H41ClN8O4S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.26600071

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
 10  2  1  1
  7 11  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 16 18  1  0
 10 19  1  0
 12 19  1  0
 13 20  2  0
 16 20  1  0
 13 21  1  0
 17 21  2  0
 14 22  2  0
 15 22  1  0
 17 23  1  0
  3 24  1  0
 17 24  1  0
 25 26  1  0
 25 27  1  0
 26 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D05062

> <Synonyms>
Mivobulin isethionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mivobulin isethionate (USAN)

> <Canonical_Smiles>
CCOC(=Nc1cc2N[C@H](C)C(=Nc2c(N)n1)c3ccccc3)O.OCCS(=O)(=O)O

> <MMDid>
33967

> <Molecular_Formula>
C19H25N5O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.152556

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  8  9  1  0
  4 10  1  0
  6 12  1  0
  8 12  1  0
 11 12  2  0
  7 13  1  0
 11 14  1  0
 13 14  2  0
  5 15  1  0
  9 16  1  0
 15 16  2  0
  1 17  1  0
 10 17  1  0
 15 17  1  0
  2 18  1  0
 13 18  1  0
  3 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D05063

> <Synonyms>
Mixidine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mixidine (USAN/INN)

> <Canonical_Smiles>
COc1ccc(CC\N=C\2/CCCN2C)cc1OC

> <MMDid>
33968

> <Molecular_Formula>
C15H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.168128

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  1  9  1  0
  9 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
 10 13  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D05064

> <Synonyms>
Modaline sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Modaline sulfate (USAN)

> <Canonical_Smiles>
Cc1nccnc1N2CCCCC2.OS(=O)(=O)O

> <MMDid>
33969

> <Molecular_Formula>
C10H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.093978

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  2  0
  6 14  1  0
  7 16  2  0
 10 16  1  0
 11 17  1  0
 15 17  2  0
  8 18  1  0
 12 18  1  0
  9 19  2  0
 16 19  1  0
 13 20  1  0
 15 21  1  0
 20 21  2  0
 17 22  1  0
 19 23  1  0
 22 23  2  0
  1 24  1  0
 14 24  1  0
 18 24  1  0
 20 25  1  0
 22 26  1  0
  2 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D05065

> <Synonyms>
Modecainide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Modecainide (USAN/INN)

> <Canonical_Smiles>
COc1cc(ccc1O)C(=Nc2ccccc2CCC3CCCCN3C)O

> <MMDid>
33970

> <Molecular_Formula>
C22H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.209993

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  3  9  2  0
  4 10  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  6 14  1  0
 11 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D05067

> <Synonyms>
Molinazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Molinazone (USAN/INN)

> <Canonical_Smiles>
O=C1N(N=Nc2ccccc12)N3CCOCC3

> <MMDid>
33971

> <Molecular_Formula>
C11H12N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.096026

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
M  END
> <Source_Id>
D05075
DB03864

> <Synonyms>
Monothioglycerol (NF)
Monothioglycerol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Monothioglycerol (NF)

> <Canonical_Smiles>
OCC(O)CS

> <MMDid>
33972

> <Molecular_Formula>
C3H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
108.024501

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  7  1  0
  3  8  1  0
  6  9  2  0
  1 10  1  0
  6 10  1  0
  4 11  1  0
 10 11  2  0
  5 12  1  0
  7 13  1  0
 12 13  2  0
  2 14  1  0
  8 14  1  0
 12 14  1  0
  9 15  1  0
 11 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 16 20  1  1
 17 21  1  1
 18 22  2  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
M  END
> <Source_Id>
D05076

> <Synonyms>
Morantel tartrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Morantel tartrate (USP)

> <Canonical_Smiles>
CN1CCCN=C1\C=C\c2sccc2C.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
33973

> <Molecular_Formula>
C16H22N2O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.119859

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  5 17  2  0
 15 18  1  0
  6 19  2  0
 17 19  1  0
  8 20  1  0
 18 20  2  0
  9 21  1  0
 16 23  1  0
 22 23  2  0
 10 24  1  0
 11 24  1  0
 12 24  1  0
 17 25  1  0
 18 25  1  0
 21 25  1  0
 21 26  2  0
 22 27  1  0
 13 28  1  0
 14 28  1  0
  2 29  1  0
 22 29  1  0
 19 30  1  0
 20 30  1  0
M  END
> <Source_Id>
D05077

> <Synonyms>
Moricizine (USAN)
 Moracizine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moricizine (USAN)

> <Canonical_Smiles>
CCOC(=Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1)O

> <MMDid>
33974

> <Molecular_Formula>
C22H25N3O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.156578

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  3 14  1  0
 13 14  2  0
  4 15  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  6 23  2  0
 17 23  1  0
 15 24  1  0
 17 24  1  0
  7 25  1  0
  8 25  1  0
  9 25  1  0
 18 26  2  0
 10 27  1  0
 11 27  1  0
 12 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D05078

> <Synonyms>
Morniflumate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Morniflumate (USAN)

> <Canonical_Smiles>
FC(F)(F)c1cccc(Nc2ncccc2C(=O)OCCN3CCOCC3)c1

> <MMDid>
33975

> <Molecular_Formula>
C19H20F3N3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.1456766

$$$$

  SciTegic01210910592D

 73 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Gd  0  1
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
 23 25  1  0
 24 26  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 35 36  2  0
 11 37  1  0
 33 37  2  0
 12 38  1  0
 34 38  2  0
 27 39  2  0
 35 39  1  0
 28 40  2  0
 36 40  1  0
 27 41  1  0
 37 41  1  0
 28 42  1  0
 38 42  1  0
 29 43  1  0
 30 44  1  0
 43 44  1  0
 31 45  2  0
 33 45  1  0
 32 46  2  0
 34 46  1  0
 29 47  2  0
 30 48  2  0
 47 48  1  0
 31 49  1  0
 43 49  2  0
 32 50  1  0
 44 50  2  0
 39 51  1  0
 40 51  1  0
 41 52  2  0
 45 52  1  0
 42 53  2  0
 46 53  1  0
 13 54  1  0
 14 55  1  0
  5 56  1  0
 15 56  1  0
  6 57  1  0
 16 57  1  0
 17 58  1  0
 19 58  1  0
 18 59  1  0
 20 59  1  0
 21 60  1  0
 23 60  1  0
 22 61  1  0
 24 61  1  0
 25 62  1  0
 47 62  1  0
 26 63  1  0
 48 63  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
M  CHG  4  51  -1  67  -1  71  -1  72   3
M  END
> <Source_Id>
D05080

> <Synonyms>
Motexafin gadolinium (USAN)
 Xcytrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Motexafin gadolinium (USAN)

> <Canonical_Smiles>
O.[Gd+3].CCC1=C(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1[n-]2)C(=C5C)CCCO)C(=C3CCCO)C.CC(=O)[O-].CC(=O)[O-]

> <MMDid>
33976

> <Molecular_Formula>
C52H74GdN5O15

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1166.442246

$$$$

  SciTegic01210910592D

 73 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Lu  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
 23 25  1  0
 24 26  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 35 36  2  0
 11 37  1  0
 33 37  2  0
 12 38  1  0
 34 38  2  0
 27 39  2  0
 35 39  1  0
 28 40  2  0
 36 40  1  0
 27 41  1  0
 37 41  1  0
 28 42  1  0
 38 42  1  0
 29 43  1  0
 30 44  1  0
 43 44  1  0
 31 45  2  0
 33 45  1  0
 32 46  2  0
 34 46  1  0
 29 47  2  0
 30 48  2  0
 47 48  1  0
 31 49  1  0
 43 49  2  0
 32 50  1  0
 44 50  2  0
 39 51  1  0
 40 51  1  0
 41 52  2  0
 45 52  1  0
 42 53  2  0
 46 53  1  0
 13 54  1  0
 14 55  1  0
  5 56  1  0
 15 56  1  0
  6 57  1  0
 16 57  1  0
 17 58  1  0
 19 58  1  0
 18 59  1  0
 20 59  1  0
 21 60  1  0
 23 60  1  0
 22 61  1  0
 24 61  1  0
 25 62  1  0
 47 62  1  0
 26 63  1  0
 48 63  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
M  CHG  3  51  -1  67  -1  71  -1
M  END
> <Source_Id>
D05081

> <Synonyms>
Motexafin lutetium (USAN)
 Lutrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Motexafin lutetium (USAN)

> <Canonical_Smiles>
O.[Lu].CCC1=C(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1[n-]2)C(=C5C)CCCO)C(=C3CCCO)C.CC(=O)[O-].CC(=O)[O-]

> <MMDid>
33977

> <Molecular_Formula>
C52H74LuN5O15

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
1

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1183.4572659

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  9 10  1  0
  9 11  2  0
 12 13  2  0
  2 16  1  0
 10 16  2  0
 12 16  1  0
  3 17  1  0
 11 17  1  0
 14 17  2  0
  4 18  1  0
 15 18  1  0
  5 19  1  0
  6 20  1  0
 19 20  2  0
 13 21  1  0
 18 21  2  0
 19 21  1  0
 15 22  2  0
 20 22  1  0
 14 23  1  0
  8 24  1  0
 23 24  2  0
 23 25  1  0
  7 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D05082

> <Synonyms>
Motretinide (USAN/INN)
 Tasmaderm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Motretinide (USAN/INN)

> <Canonical_Smiles>
CCN=C(O)\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)cc(OC)c(C)c1C

> <MMDid>
33978

> <Molecular_Formula>
C23H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.235479

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  7  8  1  0
  3 12  1  0
  4 12  1  0
 11 12  1  0
  5 13  1  0
  9 13  1  0
  6 14  1  0
 10 14  2  0
 10 15  1  0
 13 15  2  0
 16  9  1  1
 16 17  1  0
 18  1  1  1
  7 18  1  0
 15 18  1  0
 17 18  1  0
  8 19  1  0
 11 19  1  0
 16 19  1  0
 14 20  1  0
  2 21  1  0
 17 21  1  1
M  END
> <Source_Id>
D05083

> <Synonyms>
Moxazocine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moxazocine (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC4CC4

> <MMDid>
33979

> <Molecular_Formula>
C18H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.188529

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
  1 21  1  0
  2 21  1  0
 14 21  1  0
 22  3  1  1
 10 22  1  0
 15 22  1  0
  4 23  1  0
 12 23  2  0
 15 23  1  0
  5 24  1  0
 16 24  2  0
  6 25  1  0
 14 25  2  0
 26  7  1  1
 11 27  2  0
 20 27  1  0
 28 13  1  1
 17 28  1  0
 29 17  1  1
 18 29  1  0
 30 16  1  1
 19 31  1  0
 26 31  1  0
 24 32  1  0
 33 25  1  1
 26 33  1  0
 32 34  1  0
 30 35  1  0
 36 18  1  1
 19 36  1  0
 27 37  1  0
 30 37  1  0
 34 37  1  0
 31 38  2  0
 32 39  1  1
 35 40  2  0
 37 41  1  1
  8 42  1  0
 38 42  1  0
 20 43  1  0
 34 43  1  1
 29 44  1  0
 35 44  1  0
 28 45  1  0
 36 45  1  0
 33 46  1  0
 36 46  1  0
M  END
> <Source_Id>
D05084

> <Synonyms>
Moxidectin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moxidectin (USAN/INN)

> <Canonical_Smiles>
CO\N=C\1/C[C@]2(C[C@H]3C[C@H](C\C=C(/C)\C[C@H](C)\C=C\C=C\4/CO[C@H]5[C@@H](O)C(=C[C@H](C(=O)O3)[C@]45O)C)O2)O[C@H]([C@@H]1C)\C(=C\C(C)C)\C

> <MMDid>
33980

> <Molecular_Formula>
C37H53NO8

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.377119

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  7 15  1  0
  8 16  1  0
  1 18  1  0
  2 18  1  0
  3 19  1  0
  4 19  1  0
  9 20  2  0
 10 20  1  0
 11 21  1  0
 17 21  2  0
 12 22  2  0
 13 22  1  0
 14 23  1  0
 17 24  1  0
 23 24  2  0
 20 25  1  0
 21 26  1  0
 25 27  1  0
 25 28  2  0
 18 29  1  0
 19 29  1  0
 26 29  1  0
 26 30  2  0
  5 31  1  0
 24 31  1  0
 15 32  1  0
 22 32  1  0
 16 33  1  0
 23 33  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
M  END
> <Source_Id>
D05085

> <Synonyms>
Moxilubant maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moxilubant maleate (USAN)

> <Canonical_Smiles>
COc1cc(ccc1OCCCCCOc2ccc(cc2)C(=N)N)C(=O)N(C(C)C)C(C)C.OC(=O)\C=C/C(=O)O

> <MMDid>
33981

> <Molecular_Formula>
C30H41N3O8

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.289367

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
  7 12  2  0
  7 14  1  0
 11 14  2  0
  6 15  2  0
  1 16  1  0
 11 16  1  0
 12 16  1  0
  2 17  1  0
  3 17  1  0
  8 17  1  0
  9 18  1  0
 13 18  1  0
 15 18  1  0
 12 19  1  0
 13 20  2  0
 19 21  2  0
 19 22  2  0
  4 23  1  0
  5 23  1  0
 10 24  1  0
 13 24  1  0
M  END
> <Source_Id>
D05086

> <Synonyms>
Moxnidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moxnidazole (USAN/INN)

> <Canonical_Smiles>
Cn1c(\C=N\N2CC(CN3CCOCC3)OC2=O)ncc1N(=O)=O

> <MMDid>
33982

> <Molecular_Formula>
C13H18N6O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.133869

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
  1 20  1  0
  8 21  2  0
  9 21  1  0
 18 21  1  0
  6 22  2  0
  7 22  1  0
 12 23  2  0
 13 23  1  0
 10 24  2  0
 11 24  1  0
 14 25  2  0
 15 25  1  0
 16 26  1  0
 20 26  2  0
 19 27  1  0
 22 28  1  0
 26 30  1  0
 28 30  2  0
 18 31  1  0
 19 31  1  0
 29 31  1  0
 27 32  2  0
 27 33  1  0
 29 34  2  0
  2 35  1  0
 23 35  1  0
 17 36  1  0
 24 36  1  0
 20 37  1  0
 28 37  1  0
 25 38  1  0
 29 38  1  0
M  END
> <Source_Id>
D05091

> <Synonyms>
Muraglitazar (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Muraglitazar (USAN/INN)

> <Canonical_Smiles>
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)cc1

> <MMDid>
33983

> <Molecular_Formula>
C29H28N2O7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.189653

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  6  1  0
  2  7  1  0
  4  7  2  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  8  9  2  0
  5 10  1  0
  5 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
  6 16  1  0
 11 16  1  0
 15 16  1  0
 11 17  2  0
M  END
> <Source_Id>
D05093

> <Synonyms>
Muzolimine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Muzolimine (USAN/INN)

> <Canonical_Smiles>
CC(N1NC(=N)CC1=O)c2ccc(Cl)c(Cl)c2

> <MMDid>
33984

> <Molecular_Formula>
C11H11Cl2N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.02791742

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  1 15  1  0
  4 15  2  0
  5 15  1  0
  2 16  1  0
  6 17  1  0
 14 18  1  0
 16 18  1  0
  7 19  1  0
 18 20  2  0
 17 21  2  0
 20 21  1  0
 16 22  2  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  9 24  1  0
 10 24  1  0
 19 25  2  0
 21 26  1  0
 23 27  2  0
  3 28  1  0
 22 28  1  0
 11 29  1  0
 12 29  1  0
 13 30  1  0
 19 30  1  0
 14 31  1  0
 23 31  1  0
M  END
> <Source_Id>
D05094

> <Synonyms>
Mycophenolate mofetil hydrochloride (USAN)
 Cellcept (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mycophenolate mofetil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3

> <MMDid>
33985

> <Molecular_Formula>
C23H32ClNO7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.18673171

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  6  1  0
  5  7  1  0
  1  9  1  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
 12 14  2  0
 11 15  2  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  1  0
 17 21  2  0
  3 22  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
M  CHG  2  19  -1  24   1
M  END
> <Source_Id>
D05095

> <Synonyms>
Mycophenolate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mycophenolate sodium (USAN)

> <Canonical_Smiles>
[Na+].COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)[O-]

> <MMDid>
33986

> <Molecular_Formula>
C17H19NaO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.107935

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
 12 14  2  0
 11 15  2  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  1  0
 17 21  2  0
  3 22  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D05096
DB01024

> <Synonyms>
Mycophenolic acid (USAN/INN)
 Myfortic (TN)
Mycophenolic acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Mycophenolic acid (USAN/INN)

> <Canonical_Smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O

> <MMDid>
33987

> <Molecular_Formula>
C17H20O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.12599

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  7  8  1  0
  9 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 15  1  0
 14 16  1  0
 17 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
  2 25  1  0
 17 25  1  0
 22 25  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 26 27  1  0
 23 28  2  0
 24 28  1  0
 23 29  1  0
 27 29  1  0
 22 30  1  0
 24 31  2  0
 30 31  1  0
 18 32  1  0
 30 32  2  0
 16 33  1  0
 29 34  2  0
 31 34  1  0
  5 35  1  0
  6 35  1  0
 32 35  1  0
 19 36  1  0
 20 36  1  0
 21 36  1  0
 33 37  2  0
 28 38  1  0
 33 38  1  0
 34 39  1  0
 35 39  1  0
M  END
> <Source_Id>
D05098

> <Synonyms>
Nabazenil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nabazenil (USAN/INN)

> <Canonical_Smiles>
CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCCC2)cc3C4=C(CCC(C)C4)C(C)(C)Oc13

> <MMDid>
33988

> <Molecular_Formula>
C35H55NO3

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.418194

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
  9 12  1  0
 13 16  2  0
 14 16  1  0
 10 17  1  0
 15 17  1  0
 18 15  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 14 21  2  0
 18 22  1  0
 20 22  2  0
 21 22  1  0
  2 23  1  0
  3 23  1  0
 12 23  1  0
 16 23  1  0
  4 24  1  0
  5 24  1  0
 19 24  1  0
 17 25  2  0
 20 26  1  0
 21 27  1  0
 24 27  1  0
M  END
> <Source_Id>
D05099

> <Synonyms>
Nabilone (USAN/INN)
 Cesamet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nabilone (USAN/INN)

> <Canonical_Smiles>
CCCCCCC(C)(C)c1cc(O)c2[C@H]3CC(=O)CC[C@@H]3C(C)(C)Oc2c1

> <MMDid>
33989

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  1  0
  2  8  3  0
  7  9  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 11 15  1  0
 14 16  1  0
  8 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 17 22  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 26 27  1  0
 23 28  2  0
 24 28  1  0
 27 28  1  0
 25 29  1  0
 17 30  1  0
 29 30  2  0
 23 31  1  0
 24 32  2  0
 16 33  1  0
 29 34  1  0
 31 34  2  0
 32 34  1  0
  5 35  1  0
  6 35  1  0
 30 35  1  0
 19 36  1  0
 20 36  1  0
 21 36  1  0
 18 37  1  0
 22 37  1  0
 25 37  1  0
 33 38  2  0
 31 39  1  0
 33 39  1  0
 32 40  1  0
 35 40  1  0
M  END
> <Source_Id>
D05100

> <Synonyms>
Nabitan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nabitan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCC2)c3C4=C(CCN(CC#C)C4)C(C)(C)Oc3c1

> <MMDid>
33990

> <Molecular_Formula>
C35H53ClN2O3

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.37447071

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
  4 25  1  0
 18 25  1  0
 23 26  2  0
 24 26  1  0
 25 26  1  0
 19 27  1  0
 20 28  1  0
 27 28  2  0
 23 29  1  0
 24 30  2  0
 21 31  1  0
 27 32  1  0
 29 32  2  0
 30 32  1  0
  5 33  1  0
  6 33  1  0
 28 33  1  0
  8 34  1  0
  9 34  1  0
 22 34  1  0
 31 35  2  0
 29 36  1  0
 31 36  1  0
 30 37  1  0
 33 37  1  0
M  END
> <Source_Id>
D05101

> <Synonyms>
Naboctate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naboctate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCC(C)c1cc(OC(=O)CCCCN(CC)CC)c2C3=C(CCCC3)C(C)(C)Oc2c1

> <MMDid>
33991

> <Molecular_Formula>
C33H54ClNO3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.37922171

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  3 12  2  0
  5 12  1  0
  4 13  2  0
  9 13  1  0
 12 13  1  0
  6 14  1  0
  9 14  2  0
 10 15  1  0
 14 15  1  0
  7 16  1  0
 11 16  2  0
  8 17  1  0
 10 17  1  0
 11 17  1  0
 15 18  2  0
M  END
> <Source_Id>
D05103

> <Synonyms>
Nafimidone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafimidone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C(Cn1ccnc1)c2ccc3ccccc3c2

> <MMDid>
33992

> <Molecular_Formula>
C15H13ClN2O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.07164071

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
  5 17  2  0
 11 17  1  0
  6 18  2  0
 14 18  1  0
 17 18  1  0
  7 19  1  0
 12 19  2  0
 20 11  1  1
 13 20  1  0
  9 21  1  0
 12 21  1  0
 22  8  1  1
 23 13  1  1
 22 23  1  0
 15 24  1  0
 16 25  1  0
 26  1  1  1
 10 26  1  0
 19 26  1  0
 27  2  1  1
 15 27  1  0
 23 27  1  0
 14 28  1  0
 20 28  1  0
 28 25  1  1
 27 28  1  0
 22 29  1  0
 24 29  1  0
 26 29  1  0
 29 30  1  1
 16 31  1  0
 21 32  2  0
 24 33  1  1
 25 34  2  0
M  END
> <Source_Id>
D05104

> <Synonyms>
Naflocort (USAN)
 Naflocort monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naflocort (USAN)

> <Canonical_Smiles>
O.C[C@]12C[C@@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1C[C@@H]5Cc6ccccc6C[C@@]25C(=O)CO

> <MMDid>
33993

> <Molecular_Formula>
C29H35FO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.2468532

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1  9  1  0
  6  9  1  0
  4 10  2  0
  7 10  1  0
  5 11  2  0
 10 11  1  0
  8 12  1  0
  9 12  2  0
 11 12  1  0
  8 14  1  0
 13 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
M  END
> <Source_Id>
D05105

> <Synonyms>
Nafomine malate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafomine malate (USAN)

> <Canonical_Smiles>
Cc1ccc2ccccc2c1CON.OC(CC(=O)O)C(=O)O

> <MMDid>
33994

> <Molecular_Formula>
C16H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.121239

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  9 12  1  0
 10 13  2  0
 11 15  1  0
 14 16  1  0
  5 17  1  0
  6 18  1  0
 19 20  1  0
  7 22  2  0
  8 22  1  0
  9 23  2  0
 10 23  1  0
 11 24  1  0
 21 24  2  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 21 26  1  0
 15 27  1  0
 22 27  1  0
 16 28  2  0
 24 28  1  0
 23 29  1  0
 27 29  2  0
 28 29  1  0
 17 30  1  0
 18 30  1  0
 19 30  1  0
  1 31  1  0
 26 31  1  0
 20 32  1  0
 25 32  1  0
M  END
> <Source_Id>
D05106

> <Synonyms>
Nafoxidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafoxidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc2C(=C(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4

> <MMDid>
33995

> <Molecular_Formula>
C29H32ClNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.21215671

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  6 13  1  0
  8 15  1  0
 14 16  1  0
  9 19  2  0
 10 19  1  0
 11 20  2  0
 17 20  1  0
 17 21  1  0
 18 21  1  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
  3 25  1  0
  4 25  1  0
 14 25  1  0
 24 26  2  0
 15 27  1  0
 22 27  1  0
 16 28  1  0
 24 28  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 30 33  1  0
 30 34  2  0
M  END
> <Source_Id>
D05107

> <Synonyms>
Nafronyl oxalate (USAN)
 Praxilene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nafronyl oxalate (USAN)

> <Canonical_Smiles>
CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23.OC(=O)C(=O)O

> <MMDid>
33996

> <Molecular_Formula>
C26H35NO7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.241354

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 11 14  2  0
 12 14  1  0
 13 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 17  1  0
 15 18  2  0
 16 19  2  0
  3 21  1  0
  4 22  1  0
 17 23  1  0
 20 24  2  0
 21 24  1  0
 22 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D05108

> <Synonyms>
Naftalofos (USAN/INN)
 Maretin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naftalofos (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23

> <MMDid>
33997

> <Molecular_Formula>
C16H16NO6P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.071526

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  2  7  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
  7 13  2  0
 11 13  1  0
  3 14  1  0
  6 14  1  0
 11 14  1  0
 10 15  2  0
 12 16  2  0
 12 17  1  0
M  CHG  2  17  -1  18   1
M  END
> <Source_Id>
D05110

> <Synonyms>
Nalidixate sodium (USAN)
 Nalidixate sodium monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nalidixate sodium (USAN)

> <Canonical_Smiles>
O.[Na+].CCN1C=C(C(=O)[O-])C(=O)c2ccc(C)nc12

> <MMDid>
33998

> <Molecular_Formula>
C12H13N2NaO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.077303

$$$$

  SciTegic01210910592D

 25 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  1 12  2  0
  6 12  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
  4 14  1  0
 10 14  1  0
  5 15  1  0
 16 10  1  1
 14 17  2  0
 15 18  2  0
 17 18  1  0
 12 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
  9 22  1  0
 11 22  1  0
 16 22  1  0
 15 23  1  0
 21 24  1  1
 18 25  1  0
 19 25  1  1
M  END
> <Source_Id>
D05111

> <Synonyms>
Nalmefene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nalmefene (USAN/INN)

> <Canonical_Smiles>
Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]56[C@H](Oc1c25)C(=C)CC[C@@]36O

> <MMDid>
33999

> <Molecular_Formula>
C21H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.183444

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  7  1  0
  6  9  1  0
  8 10  1  0
  1 12  1  0
  2 12  1  0
  6 12  2  0
  3 13  1  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
 16 11  1  1
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
  9 22  1  0
 10 22  1  0
 16 22  1  0
 14 23  1  0
 15 24  2  0
 21 25  1  1
 18 26  1  0
 19 26  1  1
M  END
> <Source_Id>
D05112

> <Synonyms>
Nalmexone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nalmexone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(=CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CCC4=O)c35)C

> <MMDid>
34000

> <Molecular_Formula>
C21H26ClNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.15503671

$$$$

  SciTegic01210910592D

 25 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  1 11  1  0
  2 11  1  0
 10 11  1  0
  3 12  1  0
  9 12  1  0
  4 13  1  0
  5 14  1  0
 15  9  1  1
 12 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  1  0
 19  7  1  1
 16 19  1  0
 18 19  1  0
  6 20  1  0
 15 20  1  0
 19 20  1  0
  8 21  1  0
 10 21  1  0
 15 21  1  0
 13 22  1  0
 14 23  2  0
 20 24  1  1
 17 25  1  0
 18 25  1  1
M  END
> <Source_Id>
D05113

> <Synonyms>
Naltrexone (USAN/INN)
 Vivitrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naltrexone (USAN/INN)

> <Canonical_Smiles>
Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]56[C@H](Oc1c25)C(=O)CC[C@@]36O

> <MMDid>
34001

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  7  1  0
  6  8  2  0
 11  1  1  1
  5 12  2  0
  6 12  1  0
  9 12  1  0
  7 13  2  0
  8 13  1  0
  2 15  1  0
  3 15  1  0
  4 15  1  0
 11 15  1  0
  9 16  3  0
 10 17  3  0
 10 18  1  0
 14 18  2  0
 11 19  1  0
 14 19  1  0
 13 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D05114

> <Synonyms>
Naminidil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naminidil (USAN/INN)

> <Canonical_Smiles>
C[C@H](NC(=NC#N)Nc1ccc(cc1)C#N)C(C)(C)C

> <MMDid>
34002

> <Molecular_Formula>
C15H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.164045

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  2 15  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 21 22  1  0
 19 23  1  0
 20 23  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Source_Id>
D05115

> <Synonyms>
Namoxyrate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Namoxyrate (USAN/INN)

> <Canonical_Smiles>
CCC(C(=O)O)c1ccc(cc1)c2ccccc2.CN(C)CCO

> <MMDid>
34003

> <Molecular_Formula>
C20H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.199094

$$$$

  SciTegic01210910592D

 31 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
  3 18  1  0
 17 18  2  0
  4 19  1  0
 17 19  1  0
 20  6  1  1
 18 20  1  0
 21  9  1  1
 20 21  1  0
 22  5  1  1
 21 22  1  0
 23  7  1  1
 22 23  1  0
  8 24  1  0
  1 26  1  0
 11 26  1  0
 12 26  1  0
 13 26  1  0
 27  2  1  1
 10 27  1  0
 23 27  1  0
 24 27  1  0
 14 28  1  0
 15 28  1  0
 16 28  1  0
 25 28  1  0
 19 29  2  0
 25 30  2  0
 24 31  1  1
 25 31  1  0
M  END
> <Source_Id>
D05116

> <Synonyms>
Nandrolone cyclotate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nandrolone cyclotate (USAN)

> <Canonical_Smiles>
CC12CCC(CC1)(C=C2)C(=O)O[C@@H]3CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@H]6[C@@H]5CC[C@]34C

> <MMDid>
34004

> <Molecular_Formula>
C28H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.282095

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
 12 13  1  0
  1 17  1  0
  8 17  1  0
 18  2  1  1
  3 19  1  0
  9 20  2  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 14 21  1  0
 15 22  2  0
 16 22  1  0
 23 13  1  1
 18 23  1  0
 24 14  1  1
 23 24  1  0
 15 25  1  0
 16 26  2  0
 24 27  1  0
 25 27  2  0
 26 27  1  0
 18 28  1  0
 25 28  1  0
 19 29  2  0
 21 30  1  1
 17 31  1  0
 22 31  1  0
 19 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D05117

> <Synonyms>
Nantradol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nantradol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(CCCc1ccccc1)Oc2cc3N[C@H](C)[C@H]4CC[C@H](O)C[C@@H]4c3c(OC(=O)C)c2

> <MMDid>
34005

> <Molecular_Formula>
C27H36ClNO4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.23328671

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7 11  1  0
  9 11  2  0
 10 11  1  0
  5 12  2  0
  8 12  1  0
  6 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
  1 15  1  0
 14 15  2  0
  2 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D05118

> <Synonyms>
Napactadine hydochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Napactadine hydochloride (USAN)

> <Canonical_Smiles>
Cl.CNC(=NC)Cc1ccc2ccccc2c1

> <MMDid>
34006

> <Molecular_Formula>
C14H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.10802571

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  5 11  1  0
  9 11  2  0
 10 11  1  0
  3 12  2  0
  6 12  1  0
  4 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
  7 15  1  0
 14 15  2  0
  8 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D05119

> <Synonyms>
Napamezole hydochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Napamezole hydochloride (USAN)

> <Canonical_Smiles>
Cl.C(C1=Cc2ccccc2CC1)C3=NCCN3

> <MMDid>
34007

> <Molecular_Formula>
C14H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.10802571

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 16  2  0
  6 16  1  0
 11 17  1  0
 13 17  1  0
 17 16  1  1
  7 18  1  0
 18 14  1  1
  9 19  1  0
 18 19  1  0
  8 20  1  0
 19 20  2  0
 10 21  1  0
 20 22  1  0
 21 22  2  0
 12 23  1  0
 13 23  1  0
 14 23  1  0
 15 24  1  0
 21 24  1  0
 15 25  1  0
 22 25  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  2  0
M  END
> <Source_Id>
D05120

> <Synonyms>
Napitane mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Napitane mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.C([C@H]1CCCc2c3OCOc3ccc12)N4CC[C@H](C4)c5ccccc5

> <MMDid>
34008

> <Molecular_Formula>
C23H29NO5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.176645

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
 10  1  1  1
  9 10  1  0
  3 11  1  0
  7 11  2  0
 10 11  1  0
  5 12  2  0
  7 12  1  0
  4 13  1  0
  8 13  2  0
 12 13  1  0
  6 14  2  0
  8 14  1  0
  9 15  1  0
  2 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D05121

> <Synonyms>
Naproxol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naproxol (USAN/INN)

> <Canonical_Smiles>
COc1ccc2cc(ccc2c1)[C@@H](C)CO

> <MMDid>
34009

> <Molecular_Formula>
C14H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.11503

$$$$

  SciTegic01210910592D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
 16 17  1  0
 15 18  2  0
 19 20  1  0
 23  4  1  1
 21 23  1  0
 24  5  1  1
 21 24  1  0
 25  6  1  1
 22 25  1  0
 26  7  1  1
 22 26  1  0
 27  8  1  1
 28  9  1  1
 29 10  1  1
 30 12  1  1
 31 13  1  1
 15 32  1  0
 33 16  1  1
 27 34  1  0
 28 34  1  0
 27 35  1  0
 30 35  1  0
 23 36  1  0
 28 36  1  0
 24 37  1  0
 31 37  1  0
 25 38  1  0
 30 38  1  0
 31 39  1  0
 40 11  1  1
 19 40  1  0
 33 40  1  0
 14 41  1  0
 17 41  1  0
 29 41  1  0
 42 18  1  1
 26 42  1  0
 43 20  1  1
 32 43  1  0
 32 44  1  1
 34 45  1  1
 35 46  2  0
 39 47  2  0
 39 48  1  0
 41 49  1  1
 29 50  1  0
 33 50  1  0
 36 51  1  1
 37 51  1  1
 38 52  1  1
 42 52  1  0
 40 53  1  0
 43 53  1  0
 42 54  1  0
 43 54  1  0
M  END
> <Source_Id>
D05122

> <Synonyms>
Narasin (USP/INN)
 Narasin A
 Monteban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Narasin (USP/INN)

> <Canonical_Smiles>
CC[C@@H]([C@H]1O[C@H]([C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@@H](CC)[C@@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@@H]5CC[C@](O)(CC)[C@@H](C)O5)[C@@H](O)C=C3)[C@@H](C)C[C@H]2C)[C@H](C)C[C@H]1C)C(=O)O

> <MMDid>
34010

> <Molecular_Formula>
C43H72O11

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.507465

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  4  6  1  0
  2  7  1  0
  8  9  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
 10 12  2  0
 10 13  1  0
 11 13  2  0
 14  6  1  1
 13 15  1  0
 14 15  1  0
  7 16  1  0
  8 16  1  0
 14 16  1  0
 12 17  1  0
  9 18  1  0
 15 18  1  1
M  END
> <Source_Id>
D05124

> <Synonyms>
Naxagolide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naxagolide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCN1CCO[C@@H]2[C@@H]1CCc3ccc(O)cc23

> <MMDid>
34011

> <Molecular_Formula>
C15H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.13390671

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  9  7  1  1
  8  9  1  0
 10  7  1  1
  8 11  1  0
 10 11  1  0
  9 13  1  0
 10 14  1  0
 13 14  1  0
 11 15  1  1
 12 16  2  0
 12 17  1  0
 12 19  1  0
 15 19  2  0
 15 20  1  0
 16 20  1  0
  5 21  1  0
 16 21  1  0
 18 21  1  0
  6 22  1  0
 17 22  1  0
 18 22  1  0
 17 23  2  0
 18 24  2  0
 13 25  1  1
 14 25  1  1
M  END
> <Source_Id>
D05125

> <Synonyms>
Naxifylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Naxifylline (USAN/INN)

> <Canonical_Smiles>
CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@H]3C[C@H]4C[C@H]3[C@H]5O[C@@H]45

> <MMDid>
34012

> <Molecular_Formula>
C18H24N4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.184841

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 13  1  0
  9 13  2  0
  2 14  1  0
 10 14  2  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  7 19  2  0
 13 19  1  0
  8 20  2  0
 14 20  1  0
  5 21  1  0
 17 21  1  0
  6 22  1  0
 18 22  1  0
 15 23  1  0
 16 24  1  0
 11 25  1  0
 12 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 22 29  1  0
M  END
> <Source_Id>
D05127
DB04861

> <Synonyms>
Nebivolol (USAN/INN)
Nebivolol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Nebivolol (USAN/INN)

> <Canonical_Smiles>
OC(CNCC(O)C1CCc2cc(F)ccc2O1)C3CCc4cc(F)ccc4O3

> <MMDid>
34013

> <Molecular_Formula>
C22H25F2NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.1751654

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
 11 14  1  0
  8 15  2  0
  9 16  2  0
 10 16  1  0
  9 17  1  0
 11 17  2  0
 12 18  1  0
 15 19  1  0
  4 20  1  0
 12 20  1  0
 16 20  1  0
 13 21  2  0
 14 22  2  0
 18 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  2  0
 15 27  1  0
 17 27  1  0
M  CHG  3  24  -1  25  -1  28   2
M  END
> <Source_Id>
D05130

> <Synonyms>
Nedocromil calcium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nedocromil calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)[O-])C(=O)[O-]

> <MMDid>
34014

> <Molecular_Formula>
C19H15CaNO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.0474452

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  7  8  2  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
  7 15  1  0
 14 15  2  0
  9 16  1  0
 10 16  1  0
  8 17  1  0
  5 18  1  0
 17 18  1  0
  4 19  2  0
  6 20  2  0
 19 20  1  0
 14 21  1  0
 17 21  2  0
 15 23  1  0
 19 24  1  0
 22 24  2  0
 18 25  2  0
 11 26  1  0
 12 26  1  0
 13 26  1  0
 16 27  1  0
 20 27  1  0
 22 27  1  0
 22 28  1  0
 21 29  1  0
 25 29  1  0
M  END
> <Source_Id>
D05131

> <Synonyms>
Neflumozide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neflumozide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Oc1nc2ccccc2n1C3CCN(CCCc4noc5cc(F)ccc45)CC3

> <MMDid>
34015

> <Molecular_Formula>
C22H24ClFN4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.15718191

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  2  0
 15 16  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
 11 18  1  0
 13 18  1  0
 12 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D05133

> <Synonyms>
Nefopam hydrochloride (USAN)
 Acupan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nefopam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CCOC(c2ccccc2)c3ccccc3C1

> <MMDid>
34016

> <Molecular_Formula>
C17H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.12334171

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  2  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
 11 12  2  0
  3 13  2  0
  5 13  1  0
  8 14  1  0
 11 14  1  0
  9 15  2  0
 11 15  1  0
  3 16  1  0
  8 16  1  0
 10 16  1  1
  2 17  1  0
  6 18  1  1
  7 19  1  1
  1 20  1  0
  9 20  1  0
  4 21  1  0
 10 21  1  0
M  END
> <Source_Id>
D05134
D06488

> <Synonyms>
Nelarabine (JAN/USAN)
 Arranon (TN)
Nelzarabine (USAN)
 Nelarabine (INN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Nelarabine (JAN/USAN)

> <Canonical_Smiles>
COC1=NC(=N)Nc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O

> <MMDid>
34017

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  3 10  1  0
  4 11  2  0
  9 12  1  0
  7 14  1  0
  9 14  1  0
  8 15  1  0
 13 15  2  0
  5 16  2  0
 13 17  1  0
 14 17  2  0
 16 17  1  0
  6 18  2  0
 16 18  1  0
 15 19  1  0
  1 20  1  0
  2 20  1  0
 10 20  1  0
 11 21  1  0
 12 21  1  0
 18 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D05135

> <Synonyms>
Nelezaprine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nelezaprine maleate (USAN)

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2cc(Cl)ccc2CCn3cccc13.OC(=O)\C=C/C(=O)O

> <MMDid>
34018

> <Molecular_Formula>
C22H25ClN2O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.15028571

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 21  3  1  1
  9 21  1  0
 14 21  1  0
  4 22  1  0
 11 22  2  0
 14 22  1  0
  5 23  1  0
 15 23  2  0
  6 24  1  0
 13 24  2  0
 25  7  1  1
 10 26  2  0
 19 26  1  0
 27 12  1  1
 16 27  1  0
 28 16  1  1
 17 28  1  0
 29 15  1  1
 18 30  1  0
 25 30  1  0
 23 31  1  0
 32 24  1  1
 25 32  1  0
 31 33  1  0
 29 34  1  0
 17 35  1  0
 18 35  1  0
 26 36  1  0
 29 36  1  0
 33 36  1  0
 30 37  1  1
 31 38  1  1
 34 39  2  0
 36 40  1  1
 19 41  1  0
 33 41  1  1
 28 42  1  0
 34 42  1  0
 27 43  1  0
 35 43  1  0
 32 44  1  0
 35 44  1  0
M  END
> <Source_Id>
D05137

> <Synonyms>
Nemadectin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nemadectin (USAN/INN)

> <Canonical_Smiles>
CC(C)\C=C(/C)\[C@@H]1OC2(C[C@H]3C[C@H](C\C=C(/C)\C[C@H](C)\C=C\C=C\4/CO[C@H]5[C@@H](O)C(=C[C@H](C(=O)O3)[C@]45O)C)O2)C[C@@H](O)[C@H]1C

> <MMDid>
34019

> <Molecular_Formula>
C36H52O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.36622

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  6  2  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
  1 14  1  0
  9 14  2  0
  2 15  1  0
  9 15  1  0
M  END
> <Source_Id>
D05138

> <Synonyms>
Nemazoline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nemazoline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Nc1c(Cl)cc(CC2=NCCN2)cc1Cl

> <MMDid>
34020

> <Molecular_Formula>
C10H12Cl3N3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.00968013

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  7 18  2  0
  8 18  1  0
 12 18  1  0
 13 19  1  0
 15 19  2  0
  9 20  2  0
 10 20  1  0
 14 21  1  0
 17 21  1  0
  4 22  2  0
 19 22  1  0
 12 23  1  0
  5 24  2  0
 22 24  1  0
 25  6  1  1
 26 13  1  1
 14 27  1  0
 16 28  1  0
 26 29  1  0
 25 30  1  0
 27 31  1  1
 23 32  1  0
 20 34  1  0
 23 35  1  1
 29 36  2  0
 33 37  2  0
 33 38  1  0
 11 39  1  0
 33 39  1  0
 15 40  1  0
 24 40  1  0
 16 41  1  0
 30 41  2  0
 26 42  1  0
 28 42  2  0
 25 43  1  0
 31 43  2  0
 17 44  1  0
 27 44  1  0
 32 44  1  0
 21 45  1  1
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  2  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 51 56  2  0
 51 57  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 59 62  1  0
 58 63  2  0
 58 64  1  0
M  END
> <Source_Id>
D05139

> <Synonyms>
Nemifitide ditriflutate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nemifitide ditriflutate (USAN)

> <Canonical_Smiles>
N[C@H](Cc1ccc(F)cc1)C(=O)N2C[C@@H](O)C[C@@H]2C(=N[C@H](CCCNC(=N)N)C(=NCC(=N[C@H](Cc3c[nH]c4ccccc34)C(=N)O)O)O)O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F

> <MMDid>
34021

> <Molecular_Formula>
C37H45F7N10O10

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
10

> <O_Count>
10

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
922.3208374

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  1  6  1  0
  7  2  1  1
  8  3  1  1
  9  4  1  1
  5 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
  6 18  1  0
  9 19  1  0
 17 19  1  0
 12 20  1  0
 18 20  1  0
 10 21  1  0
 11 22  1  0
 17 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  1
  6 27  1  1
 10 28  1  1
 11 29  1  1
  4 30  1  0
 12 31  1  1
 13 32  1  1
 14 33  1  1
 15 34  1  1
 16 35  1  1
 17 36  1  1
  7 37  1  0
 21 37  1  0
  8 38  1  0
 22 38  1  0
  9 39  1  0
 23 39  1  0
 18 40  1  1
 21 40  1  1
 19 41  1  1
 22 41  1  1
 20 42  1  1
 23 42  1  1
M  END
> <Source_Id>
D05140

> <Synonyms>
Framycetin (INN)
 Fradiomycin B
 Neomycin B

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Framycetin (INN)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O)[C@@H]2O[C@H]3O[C@@H](CO)[C@H](O[C@@H]4O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@@H]3O)[C@@H](N)[C@H](O)[C@H]1O

> <MMDid>
34022

> <Molecular_Formula>
C23H46N6O13

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.312289

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 10 15  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 13 18  1  0
 15 19  2  0
M  END
> <Source_Id>
D05143

> <Synonyms>
Nepafenac (JAN/USAN/INN)
 Nevanac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nepafenac (JAN/USAN/INN)

> <Canonical_Smiles>
Nc1c(CC(=N)O)cccc1C(=O)c2ccccc2

> <MMDid>
34023

> <Molecular_Formula>
C15H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.105528

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  8 15  2  0
  9 15  1  0
 14 15  1  0
 10 16  1  0
 11 16  2  0
 11 17  1  0
 13 18  2  0
 12 19  1  0
 17 19  2  0
 12 20  2  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
 18 22  1  0
 13 23  1  0
 19 23  1  0
 21 24  2  0
 22 25  2  0
  2 26  1  0
 22 26  1  0
 14 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D05144

> <Synonyms>
Nequinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nequinate (USAN)

> <Canonical_Smiles>
CCCCc1cc2C(=O)C(=CNc2cc1OCc3ccccc3)C(=O)OC

> <MMDid>
34024

> <Molecular_Formula>
C22H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.162709

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  9  1  0
  2  9  1  0
  6  9  1  0
  7  9  1  0
  3 10  1  0
  4 10  1  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
 11 12  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D05145

> <Synonyms>
Neramexane mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neramexane mesylate (USAN)

> <Canonical_Smiles>
CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O

> <MMDid>
34025

> <Molecular_Formula>
C12H27NO3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.171165

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  3  7  1  0
  6  8  1  0
  4 10  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 11 12  2  0
  6 15  1  0
 13 15  2  0
 11 16  1  0
 13 16  1  0
 13 17  1  0
 14 17  2  0
 12 18  1  0
 14 19  1  0
 18 20  2  0
 18 21  2  0
  2 25  1  0
 14 25  1  0
  7 26  1  0
 10 26  1  0
  8 27  1  0
 22 27  1  0
 23 27  2  0
 24 27  2  0
M  END
> <Source_Id>
D05149

> <Synonyms>
Netobimin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Netobimin (USAN/INN)

> <Canonical_Smiles>
CCCSc1ccc(c(NC(=NCCS(=O)(=O)O)N=C(O)OC)c1)N(=O)=O

> <MMDid>
34026

> <Molecular_Formula>
C14H20N4O7S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.077343

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 13  1  0
  9 13  2  0
 10 13  1  0
  7 14  2  0
  9 14  1  0
  6 15  1  0
 11 15  2  0
 14 15  1  0
  3 16  2  0
 12 16  1  0
  8 17  2  0
 11 17  1  0
  4 18  2  0
 16 18  1  0
 10 19  1  0
 19 20  1  0
 18 22  1  0
 20 23  2  0
 21 23  1  0
 20 24  1  0
 21 25  2  0
 12 26  1  0
 17 26  1  0
 19 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D05150

> <Synonyms>
Netoglitazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Netoglitazone (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)SC1Cc2ccc3cc(OCc4ccccc4F)ccc3c2

> <MMDid>
34027

> <Molecular_Formula>
C21H16FNO3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.0834932

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  1  0
  1 19  1  0
  8 19  2  0
 14 20  2  0
 15 20  1  0
 14 21  1  0
 16 21  2  0
 15 22  2  0
 16 22  1  0
  9 23  2  0
 19 23  1  0
 17 24  2  0
 23 24  1  0
 18 25  2  0
 24 25  1  0
 17 26  1  0
  2 28  1  0
  3 28  1  0
 20 28  1  0
 27 28  1  0
 21 29  1  0
 22 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  1  0
 30 34  1  0
 30 35  1  0
 30 36  1  0
 18 37  1  0
 26 37  2  0
  4 38  1  0
 10 38  1  0
 11 38  1  0
  5 39  1  0
 25 39  1  0
 27 39  1  0
 12 40  1  0
 13 40  1  0
 26 40  1  0
 27 41  2  0
M  END
> <Source_Id>
D05152

> <Synonyms>
Netupitant (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Netupitant (USAN/INN)

> <Canonical_Smiles>
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc3C)N4CCN(C)CC4

> <MMDid>
34028

> <Molecular_Formula>
C30H32F6N4O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
578.2480302

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  2  0
  9 12  2  0
 13 14  1  0
 17  1  1  1
  9 17  1  0
 18  2  1  1
 15 18  1  0
 19  3  1  1
 20  4  1  1
 21 16  1  1
 19 21  1  0
 13 22  1  0
 17 22  1  0
 23 10  1  1
 15 24  1  0
 11 25  1  0
 12 26  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 23 29  1  0
 27 30  1  0
 30 31  1  0
 28 32  1  0
 31 33  1  0
 34  5  1  1
 14 34  1  0
 25 34  1  0
 25 35  2  0
 26 36  2  0
 27 37  1  1
 28 38  1  1
 34 39  1  0
  6 40  1  0
 24 40  1  1
  7 41  1  0
 30 41  1  1
  8 42  1  0
 31 42  1  1
 16 43  1  0
 33 43  1  1
 18 44  1  0
 32 44  1  0
 19 45  1  0
 26 45  1  0
 20 46  1  0
 33 46  1  0
 23 47  1  0
 29 47  1  1
 22 48  1  1
 32 48  1  1
M  END
> <Source_Id>
D05153

> <Synonyms>
Neutramycin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neutramycin (USAN)

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C)O[C@H](O[C@@H]2CC[C@](C)(O)C(=O)\C=C\[C@@H]3O[C@@H]3[C@@H](CO[C@H]4O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]4OC)[C@H](C)OC(=O)\C=C\[C@H]2C)[C@H]1O

> <MMDid>
34029

> <Molecular_Formula>
C34H54O14

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.35136

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  1 15  1  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
 12 17  1  0
 16 17  1  0
 13 19  1  0
 15 19  1  0
 17 19  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
 18 21  2  0
  4 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D05154

> <Synonyms>
Nexeridine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nexeridine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC(=O)C1(CCCCC1c2ccccc2)C(C)CN(C)C

> <MMDid>
34030

> <Molecular_Formula>
C19H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.19650671

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  2 10  1  0
  4 10  1  0
  3 11  1  0
  4 11  1  0
M  END
> <Source_Id>
D05155

> <Synonyms>
Nibroxane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nibroxane (USAN/INN)

> <Canonical_Smiles>
CC1OCC(Br)(CO1)N(=O)=O

> <MMDid>
34031

> <Molecular_Formula>
C5H8BrNO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.9636716

$$$$

  SciTegic01210910592D

 34 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  1  0
 10  9  1  1
  6 11  2  0
  8 11  1  0
  1 12  1  0
  7 12  1  0
 10 12  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 13 17  1  1
 14 18  1  1
 15 19  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 23 27  1  1
 24 28  1  1
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
M  END
> <Source_Id>
D05156

> <Synonyms>
Nicotine bitartrate (USAN)
 Nicotine bitartrate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicotine bitartrate (USAN)

> <Canonical_Smiles>
O.O.CN1CCC[C@@H]1c2cccnc2.O[C@@H]([C@H](O)C(=O)O)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
34032

> <Molecular_Formula>
C18H30N2O14

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.169708

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
M  END
> <Source_Id>
D05158
DB04145

> <Synonyms>
Nicotinyl alcohol (USAN)
 Roniacol (TN)
Pyridin-3-Ylmethanol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Nicotinyl alcohol (USAN)

> <Canonical_Smiles>
OCc1cccnc1

> <MMDid>
34033

> <Molecular_Formula>
C6H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.052764

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  3  4  1  0
  2  5  2  0
  6  7  1  0
  6  8  1  0
  3  9  2  0
  7 10  1  0
  9 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
 11 14  2  0
 11 15  2  0
  4 16  1  0
  5 16  1  0
M  END
> <Source_Id>
D05159

> <Synonyms>
Nifuraldezone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifuraldezone (USAN/INN)

> <Canonical_Smiles>
NC(=O)C(=O)N\N=C\c1oc(cc1)N(=O)=O

> <MMDid>
34034

> <Molecular_Formula>
C7H6N4O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.033821

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  6  2  0
  5  6  1  0
  2  7  2  0
  3  8  1  0
  5  8  2  0
  7  9  1  0
  4 10  1  0
  8 11  2  0
  9 12  2  0
  9 13  2  0
  6 14  1  0
  7 14  1  0
M  END
> <Source_Id>
D05160

> <Synonyms>
Nifuratrone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifuratrone (USAN/INN)

> <Canonical_Smiles>
OCC\N(\=O)=C\c1oc(cc1)N(=O)=O

> <MMDid>
34035

> <Molecular_Formula>
C7H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.043323

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  1  8  2  0
  7  8  1  0
  2  9  2  0
  7 11  2  0
  3 12  1  0
  5 12  1  0
 10 12  1  0
  4 13  1  0
 10 13  1  0
 11 13  1  0
  9 14  1  0
  6 15  1  0
 10 16  2  0
 14 17  2  0
 14 18  2  0
  8 19  1  0
  9 19  1  0
M  END
> <Source_Id>
D05161

> <Synonyms>
Nifurdazil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurdazil (USAN/INN)

> <Canonical_Smiles>
OCCN1CCN(\N=C\c2oc(cc2)N(=O)=O)C1=O

> <MMDid>
34036

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  6  1  0
  5  6  1  0
  2  7  2  0
  4  7  1  0
  3  8  2  0
  4 10  2  0
  6 11  1  0
  9 11  2  0
  5 12  1  0
  9 12  1  0
 10 12  1  0
  8 13  1  0
  9 14  1  0
 13 15  2  0
 13 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D05162

> <Synonyms>
Nifurimide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurimide (USAN)

> <Canonical_Smiles>
CC1CN(\N=C\c2oc(cc2)N(=O)=O)C(=N1)O

> <MMDid>
34037

> <Molecular_Formula>
C9H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.070206

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  2  0
  4  5  1  0
  2  6  2  0
  3  7  1  0
  6  8  1  0
  4  9  2  0
  8 10  2  0
  8 11  2  0
  5 12  1  0
  6 12  1  0
M  END
> <Source_Id>
D05163

> <Synonyms>
Nifurmerone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurmerone (USAN/INN)

> <Canonical_Smiles>
ClCC(=O)c1oc(cc1)N(=O)=O

> <MMDid>
34038

> <Molecular_Formula>
C6H4ClNO4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.98288671

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
  5 13  2  0
  6 14  2  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 15 17  2  0
 15 18  1  0
 16 18  2  0
  7 19  1  0
  8 19  1  0
 16 19  1  0
 14 20  1  0
  9 21  1  0
 10 22  1  0
 20 23  2  0
 20 24  2  0
 13 25  1  0
 14 25  1  0
M  END
> <Source_Id>
D05164

> <Synonyms>
Nifurquinazol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurquinazol (USAN/INN)

> <Canonical_Smiles>
OCCN(CCO)c1nc(nc2ccccc12)c3oc(cc3)N(=O)=O

> <MMDid>
34039

> <Molecular_Formula>
C16H16N4O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.112071

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  6  2  0
  5  6  1  0
  4  7  2  0
  8  9  2  0
  5 10  2  0
  2 11  1  0
  8 11  1  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
 12 14  2  0
 12 15  2  0
  6 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D05165

> <Synonyms>
Nifursemizone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifursemizone (USAN/INN)

> <Canonical_Smiles>
CCN(\N=C\c1oc(cc1)N(=O)=O)C(=N)O

> <MMDid>
34040

> <Molecular_Formula>
C8H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.070206

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  2  0
  4  6  1  0
  1  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  2 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  5 13  2  0
 12 14  2  0
 13 14  1  0
  6 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 15 20  2  0
 15 21  2  0
 16 22  2  0
 16 23  2  0
 17 24  2  0
 17 25  2  0
  7 26  1  0
 10 26  1  0
M  END
> <Source_Id>
D05166

> <Synonyms>
Nifursol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifursol (USAN)

> <Canonical_Smiles>
OC(=N\N=C\c1oc(cc1)N(=O)=O)c2cc(cc(c2O)N(=O)=O)N(=O)=O

> <MMDid>
34041

> <Molecular_Formula>
C12H7N5O9

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.02438

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  2  0
  1  6  2  0
  5  6  1  0
  2  7  2  0
  4  9  2  0
  5 10  1  0
  8 10  2  0
  8 11  1  0
  9 11  1  0
  7 12  1  0
  4 13  1  0
 12 14  2  0
 12 15  2  0
  6 16  1  0
  7 16  1  0
  3 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D05167

> <Synonyms>
Nifurthiazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurthiazole (USAN/INN)

> <Canonical_Smiles>
OC=NNc1nc(cs1)c2oc(cc2)N(=O)=O

> <MMDid>
34042

> <Molecular_Formula>
C8H6N4O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.010977

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  7 10  1  0
  8 12  1  0
  5 13  3  0
 10 14  2  0
  6 15  1  0
  7 15  1  0
 11 15  1  0
  9 16  1  0
 10 16  1  0
 11 16  1  0
 11 17  2  0
M  END
> <Source_Id>
D05168

> <Synonyms>
Nimazone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimazone (USAN)

> <Canonical_Smiles>
Clc1ccc(cc1)N2C(=N)CN(CC#N)C2=O

> <MMDid>
34043

> <Molecular_Formula>
C11H9ClN4O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.04648871

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  6  1  0
  4  6  2  0
  2  7  2  0
  4  7  1  0
  3  8  2  0
  6  8  1  0
  7 10  1  0
  8 11  1  0
  9 11  2  0
  5 12  1  0
  9 12  1  0
  5 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D05169

> <Synonyms>
Nimidane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimidane (USAN/INN)

> <Canonical_Smiles>
Cc1cc(Cl)ccc1N=C2SCS2

> <MMDid>
34044

> <Molecular_Formula>
C9H8ClNS2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.97866871

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  1  7  1  0
  5  7  2  0
  3  8  1  0
  6  8  2  0
  2  9  1  0
  5  9  1  0
  6  9  1  0
  4 10  1  0
  5 11  1  0
 10 12  2  0
 10 13  2  0
  4 14  1  0
  6 14  1  0
M  END
> <Source_Id>
D05170

> <Synonyms>
Niridazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Niridazole (USAN/INN)

> <Canonical_Smiles>
OC1=NCCN1c2ncc(s2)N(=O)=O

> <MMDid>
34045

> <Molecular_Formula>
C6H6N4O3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.016062

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  1 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
 12 16  2  0
  9 17  2  0
 10 17  1  0
 13 18  1  0
 16 18  1  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
 15 21  1  0
  2 22  1  0
  3 22  1  0
  4 22  1  0
 13 23  1  0
 22 23  1  0
 14 24  2  0
 18 25  1  0
 21 26  2  0
  5 27  1  0
 17 27  1  0
 14 28  1  0
 20 28  1  0
 19 29  1  0
 21 29  1  0
 30 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  END
> <Source_Id>
D05171

> <Synonyms>
Nisbuterol mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nisbuterol mesylate (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)C)C(O)CNC(C)(C)C.CS(=O)(=O)O

> <MMDid>
34046

> <Molecular_Formula>
C23H31NO9S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.171955

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  9  1  0
  3  9  1  0
  4 10  1  0
  6 10  1  0
  5 13  1  0
  7 13  1  0
  8 13  1  0
 10 13  1  0
 11 14  2  0
  9 15  1  0
 12 15  2  0
 11 16  1  0
 12 17  1  0
  7 18  1  0
 11 18  1  0
  8 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D05172

> <Synonyms>
Nisobamate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nisobamate (USAN/INN)

> <Canonical_Smiles>
CCC(C)C(C)(COC(=N)O)COC(=NC(C)C)O

> <MMDid>
34047

> <Molecular_Formula>
C13H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.189258

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
  2 19  1  0
 16 19  1  0
 15 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D05173

> <Synonyms>
Nisoxetine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nisoxetine (USAN/INN)

> <Canonical_Smiles>
CNCCC(Oc1ccccc1OC)c2ccccc2

> <MMDid>
34048

> <Molecular_Formula>
C17H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.157229

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
 10 11  1  0
 12 13  1  0
  1 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
 20  9  1  1
 21 10  1  1
 20 21  1  0
 22 12  1  1
 20 22  1  0
 15 23  1  0
 14 24  1  0
 23 24  1  0
 11 25  1  0
 26  2  1  1
 13 26  1  0
 21 26  1  0
 25 26  1  0
 27  3  1  1
 15 27  1  0
 17 27  1  0
 22 27  1  0
 23 28  1  1
 24 29  2  0
 18 30  1  0
 16 31  2  0
 30 32  2  0
 30 33  2  0
 16 34  1  0
 25 34  1  1
 19 35  1  0
 29 35  1  0
M  END
> <Source_Id>
D05174

> <Synonyms>
Nisterime acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nisterime acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C\C(=N\Oc5ccc(cc5)N(=O)=O)\[C@@H](Cl)C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
34049

> <Molecular_Formula>
C27H35ClN2O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.22345071

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  2  0
  8 12  2  0
  8 13  2  0
M  END
> <Source_Id>
D05175

> <Synonyms>
Nitarsone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitarsone (USAN/INN)

> <Canonical_Smiles>
O[As](=O)(O)c1ccc(cc1)N(=O)=O

> <MMDid>
34050

> <Molecular_Formula>
C6H6AsNO5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.9461954

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  8 10  2  0
  8 11  2  0
  4 12  1  0
  5 12  1  0
M  END
> <Source_Id>
D05176

> <Synonyms>
Nithiamide (USAN)
 Aminitrozole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nithiamide (USAN)

> <Canonical_Smiles>
CC(=Nc1ncc(s1)N(=O)=O)O

> <MMDid>
34051

> <Molecular_Formula>
C5H5N3O3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.005163

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  4  7  1  0
  6  7  2  0
  5  8  1  0
  6  9  1  0
  8  9  2  0
  2 10  1  0
  3 11  1  0
 10 12  1  0
 11 12  1  0
  8 13  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9 18  1  0
 10 19  2  0
 11 20  2  0
 13 21  2  0
 18 22  2  0
 18 23  2  0
M  END
> <Source_Id>
D05177

> <Synonyms>
Nitisinone (JAN/USAN/INN)
 Orfadin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitisinone (JAN/USAN/INN)

> <Canonical_Smiles>
FC(F)(F)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)N(=O)=O

> <MMDid>
34052

> <Molecular_Formula>
C14H10F3NO5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.0511086

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  5  9  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 14 16  2  0
  9 17  1  0
 10 17  1  0
M  END
> <Source_Id>
D05178

> <Synonyms>
Nitrafudam hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrafudam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC(=N)c1oc(cc1)c2ccccc2N(=O)=O

> <MMDid>
34053

> <Molecular_Formula>
C11H10ClN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.04106971

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  2  0
  4  9  2  0
  8  9  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
  5 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  2  0
  6 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D05179

> <Synonyms>
Nitralamide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitralamide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NCCSC(CN(=O)=O)c1ccccc1Cl

> <MMDid>
34054

> <Molecular_Formula>
C10H14Cl2N2O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.01530442

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  8  1  0
  6  8  2  0
  3  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
 10 12  1  0
 11 12  2  0
  4 13  1  0
  7 13  1  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  2  0
  5 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D05180

> <Synonyms>
Nitramisole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitramisole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=N(=O)c1cccc(c1)C2CN3CCSC3=N2

> <MMDid>
34055

> <Molecular_Formula>
C11H12ClN3O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.03387571

$$$$

  SciTegic01210910592D

 28 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 O   0  5
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
M  CHG  4  12  -1  25  -1  27   3  28  -1
M  END
> <Source_Id>
D05181

> <Synonyms>
Aspirin aluminum (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspirin aluminum (JP15)

> <Canonical_Smiles>
[OH-].[Al+3].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-]

> <MMDid>
34056

> <Molecular_Formula>
C18H15AlO9

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.05314844

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  7  5  1  1
  6  7  1  0
  5  8  1  0
  9  6  1  1
  3 10  1  0
  8 10  2  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
 11 13  2  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 12 18  2  0
 14 19  1  0
 14 20  1  0
  9 21  1  0
 18 21  1  0
 19 21  1  0
 20 22  2  0
  1 23  1  0
  2 23  1  0
 15 23  1  1
 10 24  1  0
 11 25  1  0
 16 26  2  0
 17 27  1  0
 18 28  1  0
 19 29  2  0
 20 30  1  0
 21 31  1  1
 24 32  2  0
 24 33  2  0
M  END
> <Source_Id>
D05184

> <Synonyms>
Nitrocycline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrocycline (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3Cc4c(C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)c(O)ccc4N(=O)=O

> <MMDid>
34057

> <Molecular_Formula>
C21H21N3O9

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.127782

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  8  9  1  0
  6 11  1  0
  8 12  1  0
 11 12  2  0
  1 13  1  0
  9 13  1  0
 10 13  1  0
  7 14  1  0
  9 15  2  0
 14 16  2  0
 14 17  2  0
 10 18  2  0
  8 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D05185

> <Synonyms>
Nitrodan (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitrodan (USAN)

> <Canonical_Smiles>
CN1C(=S)SC(N=Nc2ccc(cc2)N(=O)=O)C1=O

> <MMDid>
34058

> <Molecular_Formula>
C10H8N4O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.003783

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Hg  0  3
  2  3  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  2  0
M  CHG  2   9  -1  12   1
M  RAD  1   5   1
M  END
> <Source_Id>
D05188

> <Synonyms>
Nitromersol (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitromersol (USP)

> <Canonical_Smiles>
[Hg+].C[C]1C=CC(=C=C1[O-])N(=O)=O

> <MMDid>
34059

> <Molecular_Formula>
C7H5HgNO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.992759

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  4  1  0
  1  5  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  1  0
  7  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  2  0
 10 14  2  0
 10 15  2  0
M  END
> <Source_Id>
D05191

> <Synonyms>
Nitromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitromide (USAN)

> <Canonical_Smiles>
OC(=N)c1cc(cc(c1)N(=O)=O)N(=O)=O

> <MMDid>
34060

> <Molecular_Formula>
C7H5N3O5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.022922

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  5 17  1  0
  6 18  1  0
 19 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  2  0
 12 22  1  0
  7 23  2  0
  8 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  2  0
 16 25  1  0
 21 26  1  0
 22 26  1  0
 23 27  1  0
 26 27  2  0
 17 28  1  0
 18 28  1  0
 19 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  2  0
  1 32  1  0
 24 32  1  0
 20 33  1  0
 25 33  1  0
 34 36  1  0
 35 37  1  0
 34 39  1  0
 35 39  1  0
 38 39  1  0
 36 40  2  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
 38 44  2  0
 38 45  1  0
 39 46  1  0
M  END
> <Source_Id>
D05192

> <Synonyms>
Nitromifene citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitromifene citrate (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C(\c2ccccc2)/N(=O)=O)\c3ccc(OCCN4CCCC4)cc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
34061

> <Molecular_Formula>
C33H36N2O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.231913

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  2  0
 12 18  1  0
 13 18  1  0
  9 19  2  0
M  END
> <Source_Id>
D05193

> <Synonyms>
Nitroscanate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitroscanate (USAN/INN)

> <Canonical_Smiles>
O=N(=O)c1ccc(Oc2ccc(cc2)N=C=S)cc1

> <MMDid>
34062

> <Molecular_Formula>
C13H8N2O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.025564

$$$$

  SciTegic01210910592D

 32 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
 11 13  1  0
 12 14  1  0
 16 18  1  0
 17 18  1  0
  5 19  1  0
 15 19  2  0
  6 20  2  0
  7 20  1  0
  8 21  2  0
  9 21  1  0
 22 10  1  1
 23 11  1  1
 22 23  1  0
 24 12  1  1
 22 24  1  0
 15 25  1  0
 18 25  2  0
 26  2  1  1
 16 26  1  0
 19 26  1  0
 23 26  1  0
 27  3  1  1
 13 27  1  0
 24 27  1  0
  4 28  1  0
 14 28  1  0
 27 28  1  0
 20 29  1  0
 17 30  2  0
 21 31  1  0
 25 31  1  0
 30 31  1  0
 28 32  1  1
M  END
> <Source_Id>
D05194

> <Synonyms>
Nivazol (USAN)
 Nivacortol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nivazol (USAN)

> <Canonical_Smiles>
C[C@]12Cc3cnn(c3C=C1CC[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)C#C)c6ccc(F)cc6

> <MMDid>
34063

> <Molecular_Formula>
C28H31FN2O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.2420412

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  2  0
 12 16  2  0
M  CHG  2   9  -1  17   1
M  END
> <Source_Id>
D05195

> <Synonyms>
Nivimedone sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nivimedone sodium (USAN)

> <Canonical_Smiles>
O.[Na+].Cc1cc2C(=O)[C-](C(=O)c2cc1C)N(=O)=O

> <MMDid>
34064

> <Molecular_Formula>
C11H10NNaO5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045669

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  8  1  0
  6  9  1  0
  7 10  1  0
  1 12  1  0
  4 12  2  0
  6 13  1  0
  7 13  1  0
  5 14  2  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
  9 18  1  0
 10 18  1  0
  8 19  2  0
 16 19  1  0
 13 20  1  0
 17 20  2  0
 15 21  1  0
 17 21  1  0
 11 22  1  0
 16 22  1  0
 17 22  1  0
 12 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D05196

> <Synonyms>
Noberastine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Noberastine (USAN/INN)

> <Canonical_Smiles>
Cc1oc(CN2C(=NC3CCNCC3)Nc4cccnc24)cc1

> <MMDid>
34065

> <Molecular_Formula>
C17H21N5O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.17461

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  2  0
  2  6  2  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  2  0
  3 11  2  0
  8 12  1  0
 11 12  1  0
  9 15  1  0
 13 15  2  0
 10 16  1  0
 13 16  1  0
 13 17  1  0
 14 17  2  0
 12 18  2  0
 14 19  1  0
  1 20  1  0
 14 20  1  0
  6 21  1  0
 11 21  1  0
M  END
> <Source_Id>
D05197

> <Synonyms>
Nocodazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nocodazole (USAN/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(cc2[nH]1)C(=O)c3cccs3)O

> <MMDid>
34066

> <Molecular_Formula>
C14H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.052113

$$$$

  SciTegic01210910592D

 56 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 14  1  1  1
 11 15  2  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 19 20  1  0
 16 21  2  0
 18 22  2  0
 22 23  1  0
 15 24  1  0
 16 26  1  0
 23 26  1  0
 20 27  2  0
 21 27  1  0
 21 28  1  0
 22 28  1  0
 25 29  1  0
 17 30  1  0
 23 30  2  0
 25 31  1  0
 14 32  1  0
 24 34  1  1
 29 35  1  0
 33 36  1  0
 37  2  1  1
 13 37  1  0
 24 37  1  0
 38  3  1  1
 17 38  1  0
 31 38  1  0
 39  4  1  1
 32 39  1  0
 33 39  1  0
  5 40  1  0
  6 40  1  0
 25 40  1  1
 18 41  1  0
 26 42  2  0
 27 43  1  0
 28 44  2  0
 29 45  1  1
 31 46  1  1
 34 47  2  0
 37 48  1  0
  7 49  1  0
 32 49  1  1
  8 50  1  0
 33 50  1  1
  9 51  1  0
 34 51  1  0
 10 52  1  0
 39 52  1  0
 14 53  1  0
 36 53  1  0
 19 54  1  1
 36 54  1  1
 30 55  1  0
 35 55  1  1
 35 56  1  0
 38 56  1  0
M  END
> <Source_Id>
D05198

> <Synonyms>
Nogalamycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nogalamycin (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2C[C@](C)(O)[C@@H](C(=O)OC)c3cc4C(=O)c5c6O[C@H]7O[C@@](C)([C@@H](O)[C@@H]([C@H]7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@@H](OC)[C@]1(C)OC

> <MMDid>
34067

> <Molecular_Formula>
C39H49NO16

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.305139

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  2  0
  4  5  2  0
  2  7  2  0
  6  8  2  0
  4 11  1  0
 10 11  2  0
  6 12  1  0
  9 12  1  0
  3 13  1  0
  9 13  2  0
  5 14  1  0
 10 15  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 11 18  1  0
 12 18  2  0
  7 19  1  0
  8 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D05199

> <Synonyms>
Nolinium bromide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nolinium bromide (USAN/INN)

> <Canonical_Smiles>
Br.Clc1ccc(cc1Cl)N=C2C=CN3C=CC=CC3=C2

> <MMDid>
34068

> <Molecular_Formula>
C15H11BrCl2N2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.94826602

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 10 14  1  0
 12 14  1  0
 13 14  1  0
 11 15  1  0
 13 15  2  0
  9 16  2  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
 10 18  1  0
 11 18  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
D05200

> <Synonyms>
Nomifensine maleate (USAN)
 Merital (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nomifensine maleate (USAN)

> <Canonical_Smiles>
CN1CC(c2ccccc2)c3cccc(N)c3C1.OC(=O)\C=C/C(=O)O

> <MMDid>
34069

> <Molecular_Formula>
C20H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.157958

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  9 16  1  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D05202
D06490
D06491
D06492
D06493

> <Synonyms>
Nonoxynol 4 (USAN)
 p-Nonylphenyl polyethylene glycol ether
Nonoxynol 9 (USP)
 p-Nonylphenyl polyethylene glycol ether
 Delfen (TN)
Nonoxynol 10 (NF)
 p-Nonylphenyl polyethylene glycol ether
Nonoxynol 15 (USAN)
Nonoxynol 30 (USAN)
 p-Nonylphenyl polyethylene glycol ether

> <Source>
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug
Drug
Drug
Drug

> <PreferredName>
Nonoxynol 4 (USAN)

> <Canonical_Smiles>
CCCCCCCCCc1ccc(OCCO)cc1

> <MMDid>
34070

> <Molecular_Formula>
C17H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.20893

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  2 17  1  0
 16 17  1  0
  3 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 16 22  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
  4 23  1  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D05203

> <Synonyms>
Noracymethadol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Noracymethadol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC(OC(=O)C)C(CC(C)NC)(c1ccccc1)c2ccccc2

> <MMDid>
34071

> <Molecular_Formula>
C22H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.19650671

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
 13 15  1  0
 16  8  1  1
 14 16  1  0
 17  9  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19 10  1  1
 18 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
  4 21  1  0
 12 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D05204

> <Synonyms>
Norbolethone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norbolethone (USAN)

> <Canonical_Smiles>
CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12CC

> <MMDid>
34072

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  3  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
 13 15  1  0
 16  8  1  1
 14 16  1  0
 17  9  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
 19 10  1  1
 18 19  1  0
 20  3  1  1
 11 20  1  0
 19 20  1  0
  4 21  1  0
 12 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
 22 24  1  0
M  END
> <Source_Id>
D05205

> <Synonyms>
Norelgestromin (USAN/INN)
 Evra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norelgestromin (USAN/INN)

> <Canonical_Smiles>
CC[C@]12CC[C@@H]3[C@H](CCC4=C\C(=N\O)\CC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
34073

> <Molecular_Formula>
C21H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.219829

$$$$

  SciTegic01210910592D

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 13 17  1  1
 14 18  1  1
 15 19  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  END
> <Source_Id>
D05206

> <Synonyms>
Norepinephrine bitartrate (USP)
 Levophed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norepinephrine bitartrate (USP)

> <Canonical_Smiles>
O.NC[C@@H](O)c1ccc(O)c(O)c1.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
34074

> <Molecular_Formula>
C12H19NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.100899

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  4 13  1  0
 12 13  1  0
  5 14  1  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
 16  8  1  1
 15 16  1  0
 17  6  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19  2  1  1
 10 19  1  0
 18 19  1  0
  3 20  1  0
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  1
M  END
> <Source_Id>
D05207

> <Synonyms>
Norethynodrel (USP)
 Noretynodrel (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norethynodrel (USP)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C3CCC(=O)C4)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
34075

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
M  END
> <Source_Id>
D05208

> <Synonyms>
Norflurane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norflurane (USAN/INN)

> <Canonical_Smiles>
FCC(F)(F)F

> <MMDid>
34076

> <Molecular_Formula>
C2H2F4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.0092628

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  3  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  1  0
  3 15  1  0
  6 16  1  0
 14 16  2  0
  7 17  1  0
 14 17  1  0
 18  9  1  1
 16 18  1  0
 19 10  1  1
 18 19  1  0
 20  8  1  1
 19 20  1  0
 21 11  1  1
 20 21  1  0
 22  4  1  1
 12 22  1  0
 21 22  1  0
 23  5  1  1
 13 23  1  0
 22 23  1  0
 17 24  2  0
 15 25  2  0
 24 26  1  0
 15 27  1  0
 23 27  1  0
M  END
> <Source_Id>
D05209

> <Synonyms>
Norgestimate (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norgestimate (USP/INN)

> <Canonical_Smiles>
CC[C@]12CC[C@@H]3[C@H](CCC4=C\C(=N\O)\CC[C@@H]34)[C@H]1CC[C@@]2(OC(=O)C)C#C

> <MMDid>
34077

> <Molecular_Formula>
C23H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.230394

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 13  1  1  1
 12 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
 11 16  2  0
  6 17  1  0
 11 17  1  0
 18  8  1  1
 16 18  1  0
 19  7  1  1
 20  9  1  1
 19 20  1  0
 21 13  1  1
 18 21  1  0
 19 21  1  0
 22  4  1  1
 12 22  1  0
 20 22  1  0
 10 23  1  0
 14 23  1  0
 22 23  1  0
 14 24  2  0
 15 25  2  0
 17 26  2  0
 15 27  1  0
 23 27  1  1
M  END
> <Source_Id>
D05210

> <Synonyms>
Norgestomet (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norgestomet (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@]2(C)[C@H](CC[C@]2(OC(=O)C)C(=O)C)[C@H]3CCC4=CC(=O)CC[C@H]4[C@H]13

> <MMDid>
34078

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
  1 19  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
  8 21  2  0
  9 21  1  0
 10 22  2  0
 11 22  1  0
 14 23  1  0
 15 23  1  0
 16 25  1  0
 21 25  1  0
 22 25  1  0
 24 25  1  0
 19 26  2  0
 24 27  2  0
 26 27  1  0
 17 28  1  0
 18 28  1  0
 23 28  1  0
 19 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D05211

> <Synonyms>
Nufenoxole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nufenoxole (USAN/INN)

> <Canonical_Smiles>
Cc1oc(nn1)C(CCN2CC3CCC2CC3)(c4ccccc4)c5ccccc5

> <MMDid>
34079

> <Molecular_Formula>
C25H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.231062

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  8 16  1  0
 14 16  2  0
  6 17  1  0
  7 17  1  0
  9 18  2  0
 14 18  1  0
 11 19  2  0
 16 19  1  0
 20 12  1  1
 19 20  1  0
 21 10  1  1
 20 21  1  0
 22 15  1  1
 21 22  1  0
 15 23  1  0
 24  2  1  1
 13 24  1  0
 22 24  1  0
  3 25  1  0
 23 25  1  0
 24 25  1  0
 23 26  1  1
 25 27  1  1
 17 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D05212

> <Synonyms>
Nylestriol (USAN)
 Nilestriol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nylestriol (USAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OC5CCCC5)ccc34)[C@H]1C[C@H](O)[C@@]2(O)C#C

> <MMDid>
34080

> <Molecular_Formula>
C25H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.235145

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  4  6  2  0
  5  6  1  0
  7  9  1  0
  8  9  1  0
  3 10  1  0
  7 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 10 17  1  0
  6 18  1  0
  4 19  1  0
  8 19  2  0
  5 20  1  0
  8 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <Source_Id>
D05213

> <Synonyms>
Nifluridide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifluridide (USAN)

> <Canonical_Smiles>
Nc1c(cc(cc1N(=O)=O)C(F)(F)F)N=C(O)C(F)(F)C(F)F

> <MMDid>
34081

> <Molecular_Formula>
C10H6F7N3O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.0297394

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  1 13  1  0
  2 13  1  0
  9 13  2  0
  3 14  1  0
  4 14  1  0
 10 14  2  0
  9 15  1  0
 10 16  1  0
  5 17  1  0
  6 17  1  0
 11 17  1  0
  7 18  1  0
  8 18  1  0
 12 18  1  0
 15 19  2  0
 16 20  2  0
 11 21  1  0
 12 21  1  0
M  END
> <Source_Id>
D05215

> <Synonyms>
Obidoxime chloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Obidoxime chloride (USAN)

> <Canonical_Smiles>
Cl.Cl.O=NC=C1C=CN(COCN2C=CC(=CN=O)C=C2)C=C1

> <MMDid>
34082

> <Molecular_Formula>
C14H16Cl2N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.05994642

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 18  2  0
  8 18  1  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
  9 20  2  0
 10 21  2  0
 20 21  1  0
 17 22  1  0
 20 23  1  0
 14 24  1  0
 15 24  1  0
 16 24  1  0
 19 25  1  0
 21 25  1  0
 22 25  1  0
 22 26  2  0
  1 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D05217

> <Synonyms>
Ocfentanil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ocfentanil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3F

> <MMDid>
34083

> <Molecular_Formula>
C22H28ClFN2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.18233391

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 11  2  0
 10 11  1  0
 11 12  1  0
 10 13  3  0
 12 14  2  0
  9 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D05219

> <Synonyms>
Ocrylate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ocrylate (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCOC(=O)C(=C)C#N

> <MMDid>
34084

> <Molecular_Formula>
C12H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.141579

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  1  0
  7 12  1  0
  9 12  1  0
 11 12  1  0
 10 13  1  0
  6 14  1  0
  7 14  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D05221

> <Synonyms>
Octazamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octazamide (USAN/INN)

> <Canonical_Smiles>
O=C(N1CC2COCC2C1)c3ccccc3

> <MMDid>
34085

> <Molecular_Formula>
C13H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.110279

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 23 31  2  0
 24 32  2  0
 25 33  2  0
 26 34  2  0
 23 35  1  0
 24 35  1  0
 25 36  1  0
 26 36  1  0
 27 37  1  0
 35 37  2  0
 28 38  1  0
 36 38  2  0
 29 39  1  0
 31 39  1  0
 32 39  1  0
 30 40  1  0
 33 40  1  0
 34 40  1  0
M  END
> <Source_Id>
D05222

> <Synonyms>
Octenidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octenidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2)C=C1

> <MMDid>
34086

> <Molecular_Formula>
C36H64Cl2N4

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.45080142

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 23 31  2  0
 24 32  2  0
 25 33  2  0
 26 34  2  0
 23 35  1  0
 24 35  1  0
 25 36  1  0
 26 36  1  0
 27 37  1  0
 35 37  2  0
 28 38  1  0
 36 38  2  0
 29 39  1  0
 31 39  1  0
 32 39  1  0
 30 40  1  0
 33 40  1  0
 34 40  1  0
 41 42  2  0
 41 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 46 52  1  0
 48 52  1  0
 50 52  2  0
 51 52  2  0
 53 54  2  0
 53 55  1  0
 54 56  1  0
 55 57  2  0
 56 58  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 59 61  1  0
 58 64  1  0
 60 64  1  0
 62 64  2  0
 63 64  2  0
M  END
> <Source_Id>
D05223

> <Synonyms>
Octenidine saccharin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octenidine saccharin (USAN)

> <Canonical_Smiles>
CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2)C=C1.OC3=NS(=O)(=O)c4ccccc34.OC5=NS(=O)(=O)c6ccccc56

> <MMDid>
34087

> <Molecular_Formula>
C50H72N6O6S2

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.495476

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  5 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
  4 18  1  0
 12 18  1  0
 17 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  2  0
 16 20  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  2  0
 22 25  1  0
 23 25  1  0
 24 25  1  0
M  END
> <Source_Id>
D05224

> <Synonyms>
Octicizer (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octicizer (USAN)

> <Canonical_Smiles>
CCCCC(CC)COP(=O)(Oc1ccccc1)Oc2ccccc2

> <MMDid>
34088

> <Molecular_Formula>
C20H27O4P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.164697

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
  5 15  1  0
  7 15  1  0
 14 15  1  0
  8 16  2  0
  9 16  1  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 18 19  2  0
  3 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D05225

> <Synonyms>
Octinoxate (USP/INN)
 Octyl methoxycinnamate
 Parsol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octinoxate (USP/INN)

> <Canonical_Smiles>
CCCCC(CC)COC(=O)\C=C\c1ccc(OC)cc1

> <MMDid>
34089

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  4 12  1  0
  8 12  1  0
 11 12  1  0
  9 13  2  0
 10 14  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 11 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D05226

> <Synonyms>
Octisalate (USP/INN)
 Octyl salicylate
 Uvinul (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octisalate (USP/INN)

> <Canonical_Smiles>
CCCCC(CC)COC(=O)c1ccccc1O

> <MMDid>
34090

> <Molecular_Formula>
C15H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.156895

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  5 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
  4 19  1  0
 12 19  1  0
 18 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 21  1  0
 17 22  1  0
 20 23  1  0
 21 23  1  0
 22 23  2  0
 22 24  1  0
 17 25  3  0
 24 26  2  0
 18 27  1  0
 24 27  1  0
M  END
> <Source_Id>
D05227

> <Synonyms>
Octocrylene (USP)
 Octocrilene (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octocrylene (USP)

> <Canonical_Smiles>
CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N

> <MMDid>
34091

> <Molecular_Formula>
C24H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.204179

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  2  7  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  8  9  1  0
M  END
> <Source_Id>
D05228

> <Synonyms>
Octodrine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octodrine (USAN/INN)

> <Canonical_Smiles>
CC(C)CCCC(C)N

> <MMDid>
34092

> <Molecular_Formula>
C8H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.151749

$$$$

  SciTegic01210910592D

100107  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 28  1  0
  2 29  1  0
 13 30  2  0
 14 30  1  0
 21 30  1  0
 15 31  2  0
 16 31  1  0
 22 31  1  0
 23 32  1  0
 24 32  2  0
 17 33  2  0
 32 33  1  0
 21 34  1  0
 18 35  2  0
 33 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 28 39  1  0
 26 40  1  0
 27 41  1  0
 29 42  1  0
 34 43  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 40 47  1  0
 41 48  1  0
 42 49  1  0
 20 50  1  0
 34 51  1  0
 24 52  1  0
 35 52  1  0
 36 53  1  0
 46 53  2  0
 37 54  1  0
 47 54  2  0
 38 55  1  0
 45 55  2  0
 39 56  1  0
 48 56  2  0
 40 57  1  0
 43 57  2  0
 41 58  1  0
 49 58  2  0
 42 59  1  0
 44 59  2  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 43 63  1  0
 44 64  1  0
 45 65  1  0
 46 66  1  0
 47 67  1  0
 48 68  1  0
 49 69  1  0
 26 70  1  0
 27 71  1  0
 70 71  1  0
 72 74  2  0
 73 75  2  0
 72 76  1  0
 73 77  1  0
 74 78  1  0
 75 79  1  0
 76 83  2  0
 80 83  1  0
 77 84  2  0
 81 84  1  0
 78 85  2  0
 83 85  1  0
 79 86  2  0
 84 86  1  0
 82 87  1  0
 85 87  1  0
 82 88  1  0
 86 88  1  0
 80 89  2  0
 81 90  2  0
 87 91  2  0
 89 91  1  0
 88 92  2  0
 90 92  1  0
 89 93  1  0
 90 94  1  0
 91 95  1  0
 92 96  1  0
 93 97  2  0
 93 98  1  0
 94 99  2  0
 94100  1  0
M  END
> <Source_Id>
D05230

> <Synonyms>
Octreotide pamoate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octreotide pamoate (USAN)

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(N)Cc2ccccc2)C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O.OC(=O)c6cc7ccccc7c(Cc8c(O)c(cc9ccccc89)C(=O)O)c6O

> <MMDid>
34093

> <Molecular_Formula>
C72H82N10O16S2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1406.535172

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 14  2  0
  8 15  2  0
 11 16  2  0
 14 16  1  0
 15 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
 12 21  1  0
 22 26  1  0
 23 26  1  0
 24 26  1  0
 25 26  2  0
M  END
> <Source_Id>
D05231

> <Synonyms>
Octriptyline phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octriptyline phosphate (USAN)

> <Canonical_Smiles>
CNCCC=C1c2ccccc2C3CC3c4ccccc14.OP(=O)(O)O

> <MMDid>
34094

> <Molecular_Formula>
C20H24NO4P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.144296

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
 10 11  2  0
 10 14  1  0
 12 14  2  0
  8 15  1  0
  9 16  1  0
 15 16  1  0
 12 17  1  0
 11 18  1  0
 17 18  2  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 13 20  1  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 17 23  1  0
 21 23  1  0
 22 23  1  0
 18 24  1  0
M  END
> <Source_Id>
D05232

> <Synonyms>
Octrizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octrizole (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(O)c(c1)n2nc3ccccc3n2

> <MMDid>
34095

> <Molecular_Formula>
C20H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.199762

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8 10  2  0
  9 11  2  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  9 14  1  0
  6 15  2  0
  7 16  2  0
 15 16  1  0
 15 17  1  0
 10 18  1  0
 11 18  1  0
 14 19  2  0
 16 19  1  0
 12 20  1  0
 13 20  1  0
 17 20  1  0
 17 21  2  0
M  END
> <Source_Id>
D05234

> <Synonyms>
Ofornine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ofornine (USAN/INN)

> <Canonical_Smiles>
O=C(N1CCCCC1)c2ccccc2N=C3C=CNC=C3

> <MMDid>
34096

> <Molecular_Formula>
C17H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.152812

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8  9  2  0
  3 10  2  0
  9 10  1  0
  5 11  1  0
  4 12  2  0
 10 12  1  0
 13  7  1  1
  6 14  1  0
 11 15  1  0
 13 16  1  0
 11 17  1  1
  8 18  1  0
 12 18  1  0
 13 19  1  0
 15 19  2  0
 14 20  2  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
 16 24  1  0
M  CHG  4  21  -1  22  -1  25   1  26   1
M  END
> <Source_Id>
D05235

> <Synonyms>
Oglufanide disodium (USAN)
 Glufanide disodium

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oglufanide disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].N[C@H](CCC(=O)[O-])C(=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[O-]

> <MMDid>
34097

> <Molecular_Formula>
C16H17N3Na2O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.096362

$$$$

  SciTegic01210910592D

 34 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 19 28  1  0
 20 28  1  0
 22 28  1  0
 21 29  1  0
 23 29  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
M  END
> <Source_Id>
D05241

> <Synonyms>
Olaflur (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olaflur (USAN/INN)

> <Canonical_Smiles>
F.F.CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO

> <MMDid>
34098

> <Molecular_Formula>
C27H60F2N2O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.4571994

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
D05245

> <Synonyms>
Oleyl alcohol (NF)
 Witcohol 85 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oleyl alcohol (NF)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCO

> <MMDid>
34099

> <Molecular_Formula>
C18H36O

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.276615

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 12  1  0
 11 13  2  0
 10 15  2  0
 11 15  1  0
 14 15  1  0
 12 16  2  0
 13 16  1  0
  8 17  2  0
 16 17  1  0
  9 18  2  0
 17 18  1  0
  7 19  1  0
 20 21  2  0
 18 22  1  0
 20 23  1  0
  2 24  1  0
  3 24  1  0
 21 24  1  0
 19 25  2  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 26 28  1  0
 27 29  2  0
 28 29  1  0
 14 30  1  0
 19 30  1  0
 20 30  1  0
 23 31  2  0
 23 32  1  0
 24 33  1  0
M  END
> <Source_Id>
D05246

> <Synonyms>
Olmesartan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olmesartan (USAN/INN)

> <Canonical_Smiles>
CCCc1nc(c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)O

> <MMDid>
34100

> <Molecular_Formula>
C24H26N6O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.206639

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
 19 23  1  0
 21 23  2  0
 22 23  1  0
 20 24  1  0
 21 25  1  0
 24 25  2  0
 18 26  1  0
 22 27  1  0
 26 27  2  0
 24 28  1  0
 26 29  1  0
  2 30  1  0
 25 30  1  0
M  END
> <Source_Id>
D05249

> <Synonyms>
Olvanil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olvanil (USAN)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=NCc1ccc(O)c(OC)c1)O

> <MMDid>
34101

> <Molecular_Formula>
C26H43NO3

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.324294

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  5  1  1  1
  3  5  1  0
  4  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  6 12  2  0
  7 12  1  0
  6 13  1  0
  8 13  1  0
  8 14  1  0
 10 14  1  0
  9 15  2  0
 10 15  1  0
  2 16  1  0
  4 17  1  0
  9 18  1  0
M  END
> <Source_Id>
D05250

> <Synonyms>
Omaciclovir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Omaciclovir (USAN/INN)

> <Canonical_Smiles>
OCC[C@H](CO)Cc1nc2C(=NC(=N)Nc2[nH]1)O

> <MMDid>
34102

> <Molecular_Formula>
C10H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.11749

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Mg  0  2
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
 29 30  2  0
 25 34  1  0
 32 34  1  0
 26 35  1  0
 29 36  1  0
 31 36  2  0
 30 37  1  0
 31 38  1  0
 37 38  2  0
 33 39  1  0
 35 39  2  0
 34 40  2  0
 35 40  1  0
 32 42  2  0
 39 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 41 44  1  0
 27 46  1  0
 36 46  1  0
 28 47  1  0
 40 47  1  0
 33 48  1  0
 41 48  1  0
 45 48  2  0
M  CHG  3  20  -1  44  -1  49   2
M  END
> <Source_Id>
D05259

> <Synonyms>
Omeprazole magnesium (USAN)
 Prilosec OTC (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Omeprazole magnesium (USAN)

> <Canonical_Smiles>
[Mg+2].COc1ccc2nc([n-]c2c1)S(=O)Cc3ncc(C)c(OC)c3C.COc4ccc5nc([n-]c5c4)S(=O)Cc6ncc(C)c(OC)c6C

> <MMDid>
34103

> <Molecular_Formula>
C34H36MgN6O6S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.118244

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
M  CHG  2  20  -1  25   1
M  END
> <Source_Id>
D05261

> <Synonyms>
Omeprazole sodium injection (JAN)
 Omeprazole sodium hydrate
 Omepral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Omeprazole sodium injection (JAN)

> <Canonical_Smiles>
O.[Na+].COc1ccc2nc([n-]c2c1)S(=O)Cc3ncc(C)c(OC)c3C

> <MMDid>
34104

> <Molecular_Formula>
C17H20N3NaO4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.107223

$$$$

  SciTegic01210910592D

121120  0  0  0  0            999 V2000
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 94100  1  0
 92101  2  0
 94102  2  0
 95103  1  0
 80104  1  0
 92104  1  0
105106  1  0
106107  2  0
106108  1  0
109110  1  0
110111  2  0
110112  1  0
113114  1  0
114115  2  0
114116  1  0
117118  1  0
118119  2  0
118120  1  0
M  END
> <Source_Id>
D05267

> <Synonyms>
Orbofiban acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orbofiban acetate (USAN)

> <Canonical_Smiles>
O.CCOC(=O)CCN=C(O)N[C@@H]1CCN(C1=O)c2ccc(cc2)C(=N)N.CCOC(=O)CCN=C(O)N[C@@H]3CCN(C3=O)c4ccc(cc4)C(=N)N.CCOC(=O)CCN=C(O)N[C@@H]5CCN(C5=O)c6ccc(cc6)C(=N)N.CCOC(=O)CCN=C(O)N[C@@H]7CCN(C7=O)c8ccc(cc8)C(=N)
N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O

> <MMDid>
34105

> <Molecular_Formula>
C76H110N20O25

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
20

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1702.795105

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  4 13  2  0
  5 13  1  0
  6 14  2  0
  7 14  1  0
 11 15  1  0
  2 16  1  0
 15 16  2  0
  3 17  2  0
 15 17  1  0
 10 18  1  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
  8 22  1  0
 12 22  2  0
  9 23  1  0
 10 23  1  0
 12 23  1  0
 11 24  1  0
 18 24  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <Source_Id>
D05268

> <Synonyms>
Orconazole nitrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orconazole nitrate (USAN)

> <Canonical_Smiles>
ON(=O)=O.Clc1ccc(cc1)C(Cn2ccnc2)OCc3c(Cl)cccc3Cl

> <MMDid>
34106

> <Molecular_Formula>
C18H16Cl3N3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.02064013

$$$$

  SciTegic01210910592D

135145  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  8 10  1  0
  9 11  2  0
 12 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  2  0
 16 21  2  0
  1 35  1  0
  2 35  1  0
 22 35  1  0
 36  3  1  1
 37  4  1  1
  8 38  2  0
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 33 38  1  0
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 24 49  1  0
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 51 22  1  1
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 47 53  2  0
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 20 55  1  0
 49 55  2  0
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 48 63  2  0
 54 63  1  0
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 44 65  1  0
 48 66  1  0
 42 69  1  0
 67 69  1  0
 59 70  1  0
 70 71  1  0
 43 72  1  0
 68 72  1  0
 57 73  2  0
 58 73  1  0
 71 74  1  0
 36 75  1  0
 37 76  1  0
 51 77  1  0
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 67 81  1  0
 68 82  1  0
 66 83  1  1
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 32 86  1  0
 76 86  1  0
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 50 89  1  0
 60 90  2  0
 85 91  1  0
  7 92  1  0
 51 92  1  0
 33 93  1  0
 86 93  1  0
 52 94  1  0
 81 94  2  0
 65 95  1  1
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 68 99  1  1
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 34100  1  0
 46101  1  0
 53102  1  0
 54103  1  0
 60104  1  0
 69105  1  1
 70106  1  1
 71107  1  1
 75108  1  1
 76109  1  1
 77110  1  0
 78111  1  0
 79112  1  0
 80113  1  0
 81114  1  0
 82115  1  0
 83116  2  0
 83117  1  0
 36118  1  0
 61118  1  0
 37119  1  0
 62119  1  0
 55120  1  0
 57120  1  0
 56121  1  0
 58121  1  0
 59122  1  0
 84122  1  0
 61123  1  1
 72123  1  1
 62124  1  1
 74124  1  1
 73125  1  0
 84125  1  1
126130  1  0
127130  1  0
128130  1  0
129130  2  0
131135  1  0
132135  1  0
133135  1  0
134135  2  0
M  END
> <Source_Id>
D05271

> <Synonyms>
Oritavancin diphosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oritavancin diphosphate (USAN)

> <Canonical_Smiles>
CN[C@@H](CC(C)C)C(=N[C@H]1[C@@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@H](O[C@@H]6C[C@](C)(N)[C@H](O)[C@@H](C)O6)[C@H]7N=C(O)[C@@H](N=C(O)[C@H]4N=C(O)[C@@H](CC(=N)O)N=C1O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](N
=C7O)C(=O)O)c3O[C@H]%10O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]%10O[C@@H]%11C[C@](C)(NCc%12ccc(cc%12)c%13ccc(Cl)cc%13)[C@H](O)[C@@H](C)O%11)c(Cl)c2)O.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
34107

> <Molecular_Formula>
C86H103Cl3N10O34P2

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
10

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1986.51790713

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
  8  9  1  0
  5 10  1  0
  7 10  2  0
  4 11  1  0
  6 12  1  0
 11 12  2  0
 10 13  1  0
 13 15  2  0
 14 16  2  0
  7 17  1  0
 14 17  1  0
 13 18  1  0
 14 18  1  0
  2 19  1  0
 11 19  1  0
  3 20  1  0
 12 20  1  0
M  END
> <Source_Id>
D05273

> <Synonyms>
Ormetoprim (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ormetoprim (USAN/INN)

> <Canonical_Smiles>
COc1cc(C)c(CC2=CNC(=N)NC2=N)cc1OC

> <MMDid>
34108

> <Molecular_Formula>
C14H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.142976

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  2  0
  2  8  1  0
  3  9  1  0
  5  9  2  0
  4 10  1  0
  5 10  1  0
  7 10  1  0
  7 11  1  0
  6 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <Source_Id>
D05274

> <Synonyms>
Ornidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ornidazole (USAN/INN)

> <Canonical_Smiles>
Cc1ncc(N(=O)=O)n1CC(O)CCl

> <MMDid>
34109

> <Molecular_Formula>
C7H10ClN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.04106971

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  7 10  1  0
  5 11  2  0
  8 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  2  0
 13 17  1  0
 11 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D05275

> <Synonyms>
Orpanoxin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Orpanoxin (USAN/INN)

> <Canonical_Smiles>
OC(CC(=O)O)c1oc(cc1)c2ccc(Cl)cc2

> <MMDid>
34110

> <Molecular_Formula>
C13H11ClO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.03458771

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  2  0
  6 15  1  0
  7 16  2  0
 14 16  1  0
 13 17  1  0
 15 18  2  0
 14 19  1  0
  8 20  2  0
 18 20  1  0
 15 21  1  0
 19 21  2  0
  1 22  1  0
  9 22  1  0
 10 22  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 17 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D05276

> <Synonyms>
Pirenzepine hydrochloride hydrate (JP15)
 Gastrozepin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirenzepine hydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.Cl.Cl.CN1CCN(CC(=O)N2c3ccccc3C(=Nc4cccnc24)O)CC1

> <MMDid>
34111

> <Molecular_Formula>
C19H25Cl2N5O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.13344542

$$$$

  SciTegic01210910592D

 60 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  1 13  1  0
  9 13  1  0
  3 14  2  0
  4 14  1  0
  9 14  1  0
  5 15  1  0
 10 15  2  0
  6 16  2  0
  7 16  1  0
 10 17  1  0
  8 18  1  0
 17 18  2  0
 11 19  1  0
 15 19  1  0
 11 20  1  0
 13 20  1  0
 12 21  2  0
 17 21  1  0
 12 22  1  0
 18 23  1  0
 19 24  1  0
  2 25  1  0
 16 25  1  0
 28 31  1  0
 29 32  2  0
 30 33  2  0
 26 38  1  0
 34 38  1  0
 28 39  2  0
 29 39  1  0
 34 39  1  0
 30 40  1  0
 35 40  2  0
 31 41  2  0
 32 41  1  0
 35 42  1  0
 33 43  1  0
 42 43  2  0
 36 44  1  0
 40 44  1  0
 36 45  1  0
 38 45  1  0
 37 46  2  0
 42 46  1  0
 37 47  1  0
 43 48  1  0
 44 49  1  0
 27 50  1  0
 41 50  1  0
 51 52  2  0
 51 53  1  0
 52 54  1  0
 53 55  2  0
 53 56  1  0
 54 57  2  0
 54 58  1  0
M  END
> <Source_Id>
D05277

> <Synonyms>
Formoterol fumarate (JP15)
 Formoterol fumarate dihydrate
 Atock (TN)
 Foradil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Formoterol fumarate (JP15)

> <Canonical_Smiles>
O.O.COc1ccc(CC(C)NCC(O)c2ccc(O)c(c2)N=CO)cc1.COc3ccc(CC(C)NCC(O)c4ccc(O)c(c4)N=CO)cc3.OC(=O)\C=C\C(=O)O

> <MMDid>
34112

> <Molecular_Formula>
C42H56N4O14

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.379306

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  7  1  0
  5  7  2  0
  3  8  1  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  7 11  1  0
  8 11  2  0
  8 12  1  0
  9 12  1  0
 12 13  2  0
 11 14  1  0
 10 15  1  0
 13 16  1  0
 15 16  2  0
  6 17  1  0
 13 18  1  0
 14 19  2  0
  4 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D05278

> <Synonyms>
Oxagrelate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxagrelate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)c1c(C)cc2c(CO)nnc(O)c2c1C

> <MMDid>
34113

> <Molecular_Formula>
C14H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.111008

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
  5 17  1  0
 14 17  2  0
 15 18  2  0
 17 18  1  0
 16 19  2  0
 18 19  1  0
 15 20  1  0
 16 21  1  0
 20 21  2  0
 14 22  1  0
  6 23  1  0
  7 23  1  0
 10 23  1  0
  8 24  1  0
  9 24  1  0
 11 24  1  0
 22 25  2  0
 12 26  1  0
 20 26  1  0
 13 27  1  0
 21 27  1  0
 19 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D05280

> <Synonyms>
Oxamarin hydrochloride (USAN)
 Oxamarin dihydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxamarin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCOc1cc2OC(=O)C=C(C)c2cc1OCCN(CC)CC

> <MMDid>
34114

> <Molecular_Formula>
C22H36Cl2N2O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.20521342

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
  7 12  2  0
  8 12  1  0
 11 13  1  0
 12 13  1  0
  9 15  1  0
 14 15  1  0
 13 16  1  0
 14 16  2  0
 10 17  1  0
 11 17  1  0
 14 17  1  0
  1 18  1  0
 15 18  1  0
  2 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D05281

> <Synonyms>
Oxamisole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxamisole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC1(CCCN2CC(N=C12)c3ccccc3)OC

> <MMDid>
34115

> <Molecular_Formula>
C15H21ClN2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.12915571

$$$$

  SciTegic01210910592D

 84 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 61 63  1  0
 62 64  1  0
 63 65  1  0
 64 66  1  0
 65 66  1  0
 61 67  1  0
 62 68  1  0
 63 69  1  1
 64 70  1  1
 65 71  1  1
 66 72  1  1
 73 75  1  0
 74 76  1  0
 75 77  1  0
 76 78  1  0
 77 78  1  0
 73 79  1  0
 74 80  1  0
 75 81  1  1
 76 82  1  1
 77 83  1  1
 78 84  1  1
M  END
> <Source_Id>
D05282

> <Synonyms>
Sorbitan sesquioleate (JP15/NF/INN)
 Arlacel 83 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan sesquioleate (JP15/NF/INN)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)O.CCCCCCCC\C=C/CCCCCCCC(=O)O.CCCCCCCC\C=C/CCCCCCCC(=O)O.OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
34116

> <Molecular_Formula>
C66H130O18

> <H_Count>
130

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1210.92572

$$$$

  SciTegic01210910592D

  6  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <Source_Id>
D05283

> <Synonyms>
Sodium carbonate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium carbonate (NF)

> <Canonical_Smiles>
[Na+].[Na+].[O-]C(=O)[O-]

> <MMDid>
34117

> <Molecular_Formula>
CNa2O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.964285

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 14  1  0
 13 14  1  0
 10 15  1  0
  6 16  2  0
 15 16  1  0
  7 17  2  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
  9 19  2  0
 17 19  1  0
 11 20  1  0
 12 20  1  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
 13 21  1  0
 14 22  1  0
M  END
> <Source_Id>
D05284

> <Synonyms>
Oxaprotiline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxaprotiline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCC(O)CC12CCC(c3ccccc13)c4ccccc24

> <MMDid>
34118

> <Molecular_Formula>
C20H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.15464171

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
 11 14  1  0
  8 15  1  0
 12 15  2  0
 11 16  1  0
 12 17  1  0
 16 17  1  0
  9 18  1  0
 16 18  2  0
 10 19  1  0
 17 19  2  0
 13 20  1  0
 14 21  1  0
 18 22  1  0
 19 22  1  0
 20 22  1  0
 20 23  2  0
 21 24  2  0
 21 25  1  0
  1 26  1  0
 15 26  1  0
M  END
> <Source_Id>
D05285

> <Synonyms>
Oxarbazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxarbazole (USAN/INN)

> <Canonical_Smiles>
COc1ccc2c(c1)c3CC(CCc3n2C(=O)c4ccccc4)C(=O)O

> <MMDid>
34119

> <Molecular_Formula>
C21H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.131409

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  7 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
  9 16  2  0
 10 17  2  0
 15 17  1  0
 14 18  1  0
 16 18  1  0
 11 19  2  0
 15 19  1  0
 12 20  2  0
 16 20  1  0
 17 21  1  0
 18 21  2  0
  1 22  1  0
  2 22  1  0
 13 22  1  0
 14 23  1  0
 19 23  1  0
 20 24  1  0
 21 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
M  END
> <Source_Id>
D05290

> <Synonyms>
Oxetorone fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxetorone fumarate (USAN)

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2oc3ccccc3c2COc4ccccc14.OC(=O)\C=C\C(=O)O

> <MMDid>
34120

> <Molecular_Formula>
C25H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.168189

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 12 16  1  0
 14 16  2  0
 13 17  1  0
 14 17  1  0
 14 18  1  0
 15 18  2  0
 15 19  1  0
  1 21  1  0
 15 21  1  0
 10 22  1  0
 11 22  1  0
 20 22  2  0
M  END
> <Source_Id>
D05291

> <Synonyms>
Oxfendazole (USP/INN)
 Synanthic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxfendazole (USP/INN)

> <Canonical_Smiles>
COC(=Nc1nc2ccc(cc2[nH]1)S(=O)c3ccccc3)O

> <MMDid>
34121

> <Molecular_Formula>
C15H13N3O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.067763

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  2  0
  9 13  1  0
 11 13  2  0
 10 14  1  0
 11 14  1  0
 11 15  1  0
 12 15  2  0
 12 16  1  0
  2 17  1  0
 12 17  1  0
  6 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D05293

> <Synonyms>
Oxibendazole (USAN/INN)
 Anthelcide EQ (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxibendazole (USAN/INN)

> <Canonical_Smiles>
CCCOc1ccc2nc(N=C(O)OC)[nH]c2c1

> <MMDid>
34122

> <Molecular_Formula>
C12H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.111342

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  9  1  0
  3  9  1  0
  4  9  1  0
  5  9  2  0
  1 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
M  END
> <Source_Id>
D05296

> <Synonyms>
Oxidronic acid (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxidronic acid (USAN)

> <Canonical_Smiles>
OC(P(=O)(O)O)P(=O)(O)O

> <MMDid>
34123

> <Molecular_Formula>
CH6O7P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.958879

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  1  0
  7 14  2  0
  8 14  1  0
 12 15  1  0
 13 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  1  0
  9 18  1  0
 10 18  1  0
M  END
> <Source_Id>
D05298

> <Synonyms>
Oxifungin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxifungin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C(Oc1ccccc1)C2=Nc3cnccc3NN2

> <MMDid>
34124

> <Molecular_Formula>
C13H13ClN4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.07778871

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  1  7  1  0
  2  8  1  0
  9 10  1  0
  3 14  1  0
  4 14  1  0
 13 14  1  0
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  2  0
 12 17  1  0
 15 17  2  0
 18 11  1  1
 19  7  1  1
  9 19  1  0
 17 19  1  0
  8 20  1  0
 18 20  1  0
 19 20  1  0
 10 21  1  0
 13 21  1  0
 18 21  1  0
 16 22  1  0
 20 23  1  1
M  END
> <Source_Id>
D05299

> <Synonyms>
Oxilorphan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxilorphan (USAN/INN)

> <Canonical_Smiles>
Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@@]5(CCCC[C@@]35O)c2c1

> <MMDid>
34125

> <Molecular_Formula>
C20H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.204179

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  1  1  1
  4  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  8 11  1  0
 12 13  2  0
  6 14  1  0
 12 14  1  0
  8 15  1  1
 10 15  2  0
  9 16  2  0
  5 17  1  0
 11 17  1  0
  7 18  2  0
  7 19  1  0
 10 20  1  0
 11 21  2  0
  2 22  1  0
 16 22  1  0
  3 23  1  0
 17 23  1  0
  4 24  1  0
 12 24  1  0
M  END
> <Source_Id>
D05300

> <Synonyms>
Oximonam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oximonam (USAN/INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H](C)N(OCC(=O)O)C1=O)O)\C2=CSC(=N)N2

> <MMDid>
34126

> <Molecular_Formula>
C12H15N5O6S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.074306

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  5  1  1  1
  4  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  8 11  1  0
 12 13  2  0
  6 14  1  0
 12 14  1  0
  8 15  1  1
 10 15  2  0
  9 16  2  0
  5 17  1  0
 11 17  1  0
  7 18  2  0
  7 19  1  0
 10 20  1  0
 11 21  2  0
  2 22  1  0
 16 22  1  0
  3 23  1  0
 17 23  1  0
  4 24  1  0
 12 24  1  0
M  CHG  2  19  -1  25   1
M  END
> <Source_Id>
D05302

> <Synonyms>
Oximonam sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oximonam sodium (USAN)

> <Canonical_Smiles>
[Na+].CO\N=C(/C(=N[C@@H]1[C@@H](C)N(OCC(=O)[O-])C1=O)O)\C2=CSC(=N)N2

> <MMDid>
34127

> <Molecular_Formula>
C12H14N5NaO6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.056251

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
  6 15  2  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 10 19  1  0
 20  1  1  1
 12 20  1  0
 21  2  1  1
 13 21  1  0
 14 22  2  0
 15 22  1  0
 16 23  2  0
 17 23  1  0
 22 24  1  0
 24 25  1  0
 18 26  1  0
 25 26  2  0
 19 27  1  0
 20 27  1  0
 21 27  1  0
 25 28  1  0
 23 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D05303

> <Synonyms>
Oxiramide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxiramide (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)N1CCCCN=C(O)C(Oc2ccccc2)c3ccccc3

> <MMDid>
34128

> <Molecular_Formula>
C25H34N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.262028

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  7  2  0
  6  8  1  0
  7  8  1  0
  5  9  2  0
  7  9  1  0
  8 10  2  0
  1 12  1  0
  6 12  1  0
 11 12  2  0
M  END
> <Source_Id>
D05305

> <Synonyms>
Oxisuran (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxisuran (USAN/INN)

> <Canonical_Smiles>
CS(=O)CC(=O)c1ccccn1

> <MMDid>
34129

> <Molecular_Formula>
C8H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.0354

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  1 12  1  0
  2 13  1  0
  6 13  1  0
  7 13  2  0
  6 14  1  0
  8 14  2  0
  9 15  1  0
 12 15  2  0
  3 16  1  0
  7 17  1  0
 16 17  2  0
 14 18  1  0
  4 20  1  0
 19 20  2  0
  8 21  1  0
 19 21  1  0
 10 22  2  0
 12 22  1  0
 10 23  1  0
 15 23  1  0
 18 24  2  0
 19 24  1  0
 18 25  1  0
 11 26  1  0
 16 26  1  0
 11 27  1  0
 17 27  1  0
  5 28  1  0
  9 28  1  0
M  END
> <Source_Id>
D05306

> <Synonyms>
Oxmetidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxmetidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cc1nc[nH]c1CSCCN=C2NC=C(Cc3ccc4OCOc4c3)C(=N2)O

> <MMDid>
34130

> <Molecular_Formula>
C19H23Cl2N5O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.08986642

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  1 12  1  0
  2 13  1  0
  6 13  1  0
  7 13  2  0
  6 14  1  0
  8 14  2  0
  9 15  1  0
 12 15  2  0
  3 16  1  0
  7 17  1  0
 16 17  2  0
 14 18  1  0
  4 20  1  0
 19 20  2  0
  8 21  1  0
 19 21  1  0
 10 22  2  0
 12 22  1  0
 10 23  1  0
 15 23  1  0
 18 24  2  0
 19 24  1  0
 18 25  1  0
 11 26  1  0
 16 26  1  0
 11 27  1  0
 17 27  1  0
  5 28  1  0
  9 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D05307

> <Synonyms>
Oxmetidine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxmetidine mesylate (USAN)

> <Canonical_Smiles>
Cc1nc[nH]c1CSCCN=C2NC=C(Cc3ccc4OCOc4c3)C(=N2)O.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
34131

> <Molecular_Formula>
C21H29N5O9S3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.112743

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  8 15  1  0
 16 17  1  0
 19  1  1  1
  6 20  2  0
  7 20  1  0
  8 20  1  0
  9 21  1  0
 18 21  2  0
 10 22  1  0
 18 22  1  0
 23 12  1  1
 21 23  1  0
 24 16  1  1
 23 24  1  0
 25 11  1  1
 24 25  1  0
 26 13  1  1
 19 26  1  0
 27 14  1  1
 25 27  1  0
 15 28  1  0
 29  2  1  1
 17 29  1  0
 26 29  1  0
 27 29  1  0
 22 30  2  0
 28 31  2  0
 19 32  1  0
 28 32  1  0
M  END
> <Source_Id>
D05308

> <Synonyms>
Oxogestone phenpropionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxogestone phenpropionate (USAN)

> <Canonical_Smiles>
C[C@H](OC(=O)CCc1ccccc1)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@H]5[C@@H]4CC[C@]23C

> <MMDid>
34132

> <Molecular_Formula>
C29H38O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.282095

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
M  END
> <Source_Id>
D05312

> <Synonyms>
Oxycodone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxycodone (USAN/INN)

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
34133

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
 10 12  1  0
 11 13  2  0
  7 14  2  0
  8 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 14 20  1  0
 18 20  1  0
 15 21  1  0
 19 21  1  0
 20 21  1  0
 16 22  1  0
 18 23  2  0
 19 24  2  0
M  END
> <Source_Id>
D05319

> <Synonyms>
Oxyphenbutazone hydrate
 Tandearil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyphenbutazone hydrate

> <Canonical_Smiles>
O.CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3

> <MMDid>
34134

> <Molecular_Formula>
C19H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.157958

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  1 15  1  0
  2 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
  5 21  2  0
  6 22  2  0
 21 22  1  0
 17 24  1  0
 18 24  1  0
 21 24  1  0
 23 24  1  0
 22 25  1  0
 23 25  2  0
 15 26  2  0
 16 27  2  0
 23 28  1  0
 15 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  0
M  END
> <Source_Id>
D05320

> <Synonyms>
Oxyphenisatin acetate (USAN)
 Isocrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyphenisatin acetate (USAN)

> <Canonical_Smiles>
CC(=O)Oc1ccc(cc1)C2(C(=Nc3ccccc23)O)c4ccc(OC(=O)C)cc4

> <MMDid>
34135

> <Molecular_Formula>
C24H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.126324

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  2  0
  9 10  1  0
  8 11  1  0
M  END
> <Source_Id>
D05321

> <Synonyms>
Oxyquinoline (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyquinoline (USAN)

> <Canonical_Smiles>
Oc1cccc2cccnc12

> <MMDid>
34136

> <Molecular_Formula>
C9H7NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.052764

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 12 10  1  1
 13 14  1  1
  9 15  1  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 12 17  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 21  1  1  1
  7 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 14 24  1  1
  8 25  1  0
 15 26  2  0
 16 27  1  0
 17 28  1  1
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  CHG  3  25  -1  27  -1  34   2
M  END
> <Source_Id>
D05322

> <Synonyms>
Oxytetracycline calcium (USP)
 Terramycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxytetracycline calcium (USP)

> <Canonical_Smiles>
[Ca+2].CN(C)[C@@H]1[C@H]2[C@H](O)[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1[O-])C(=N)O)C(=O)c4c([O-])cccc4[C@@]3(C)O

> <MMDid>
34137

> <Molecular_Formula>
C22H22CaN2O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.0951242

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  1  0
  1 12  1  0
  8 12  1  0
 10 12  1  0
  5 13  1  0
  6 13  1  0
 11 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
  8 17  1  0
 11 17  1  0
M  END
> <Source_Id>
D05323

> <Synonyms>
Ozolinone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ozolinone (USAN)

> <Canonical_Smiles>
CN1C(=O)C(S/C/1=C\C(=O)O)N2CCCCC2

> <MMDid>
34138

> <Molecular_Formula>
C11H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.088164

$$$$

  SciTegic01210910592D

 89 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
 15 21  2  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
 16 34  2  0
 17 34  1  0
 18 35  2  0
 19 35  1  0
 20 36  2  0
 21 36  1  0
 22 37  1  0
 38 24  1  1
 39 23  1  1
 29 40  1  0
 31 40  1  0
 28 41  1  0
 42 28  1  1
 25 43  1  0
 26 44  1  0
 27 45  1  0
 31 46  2  0
 34 47  1  0
 46 48  1  0
 47 49  1  0
 48 51  1  0
 50 52  1  0
 35 53  1  0
 37 54  1  0
 38 55  1  0
 39 56  1  0
 36 57  1  0
 49 58  1  0
  4 59  1  0
  5 59  1  0
 46 59  1  0
 60  6  1  1
 41 60  1  0
 50 60  1  0
 51 60  1  0
 30 61  1  0
 42 61  1  0
 50 61  1  0
 29 62  1  0
 52 62  1  0
 59 62  1  0
 37 63  1  1
 38 64  1  0
 54 64  2  0
 39 65  1  0
 55 65  2  0
 47 66  1  1
 53 66  2  0
 32 67  2  0
 33 68  2  0
 41 69  1  1
 43 70  2  0
 43 71  1  0
 44 72  2  0
 44 73  1  0
 45 74  2  0
 51 75  2  0
 53 76  1  0
 54 77  1  0
 55 78  1  0
 56 79  2  0
 56 80  1  0
 57 81  2  0
 58 82  2  0
 62 83  1  1
 30 84  1  0
 42 84  1  0
 32 85  1  0
 48 85  1  1
 40 86  1  1
 58 86  1  0
 45 87  1  0
 49 87  1  1
 52 88  1  1
 57 88  1  0
 33 89  1  0
 61 89  1  1
M  END
> <Source_Id>
D05333

> <Synonyms>
Paclitaxel poliglumex (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paclitaxel poliglumex (USAN/INN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H](O)C[C@@H]3OC[C@@]3(OC(=O)C)C2[C@@H](OC(=O)c4ccccc4)[C@]5(O)C[C@@H](OC(=O)[C@@H](OC(=O)CC[C@@H](N=C(O)[C@H](N)CCC(=O)O)C(=N[C@H](CCC(=O)O)C(=O)O)O)[C@H](N=C(O)c6ccccc6)
c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
34139

> <Molecular_Formula>
C62H72N4O23

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1240.458741

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  9  1  0
  8 10  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 12 14  1  0
  2 15  1  0
  3 15  1  0
 13 15  1  0
 14 16  2  0
 11 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D05334

> <Synonyms>
Padimate A (USAN)
 Padimate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Padimate A (USAN)

> <Canonical_Smiles>
CCCCCOC(=O)c1ccc(cc1)N(C)C

> <MMDid>
34140

> <Molecular_Formula>
C14H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.157229

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  9 11  1  0
 10 12  2  0
  6 14  1  0
  8 14  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
  3 18  1  0
  4 18  1  0
 16 18  1  0
 17 19  2  0
 13 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D05335

> <Synonyms>
Padimate O (USP)
 Arlatone UVB (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Padimate O (USP)

> <Canonical_Smiles>
CCCCC(CC)COC(=O)c1ccc(cc1)N(C)C

> <MMDid>
34141

> <Molecular_Formula>
C17H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.204179

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  2  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 14  1  0
  6 15  1  0
  7 15  1  0
  4 16  1  0
 13 16  2  0
  8 17  1  0
 14 17  2  0
  5 18  1  0
  3 19  1  0
 13 20  1  0
 18 20  2  0
 15 21  1  0
 18 21  1  0
 19 22  1  0
 17 23  1  0
 16 24  1  0
 14 25  1  0
 22 25  2  0
 21 26  2  0
 10 27  1  0
 11 27  1  0
 12 27  1  0
  9 28  1  0
 22 28  1  0
 23 28  1  0
 19 29  1  1
 23 30  2  0
 20 31  1  0
 26 31  1  0
M  END
> <Source_Id>
D05339

> <Synonyms>
Paliperidone (JAN/USAN/INN)
 Invega (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paliperidone (JAN/USAN/INN)

> <Canonical_Smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@H](O)C5=N1

> <MMDid>
34142

> <Molecular_Formula>
C23H27FN4O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.2067192

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 19 20  2  0
 16 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
  2 29  1  0
 21 30  1  0
 22 30  1  0
 19 31  1  0
 28 31  2  0
 23 32  1  0
 29 32  2  0
 20 33  1  0
 17 34  1  0
 28 35  1  0
 33 35  2  0
 18 36  1  0
 30 37  1  0
 33 37  1  0
 34 38  1  0
 32 39  1  0
 31 40  1  0
 29 41  1  0
 38 41  2  0
 37 42  2  0
 25 43  1  0
 26 43  1  0
 27 43  1  0
 24 44  1  0
 38 44  1  0
 39 44  1  0
 36 45  2  0
 39 46  2  0
 34 47  1  1
 36 47  1  0
 35 48  1  0
 42 48  1  0
M  END
> <Source_Id>
D05340

> <Synonyms>
Paliperidone palmitate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paliperidone palmitate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCN2C(=O)C(=C(C)N=C12)CCN3CCC(CC3)c4noc5cc(F)ccc45

> <MMDid>
34143

> <Molecular_Formula>
C39H57FN4O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.4363842

$$$$

  SciTegic01210910592D

 23 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 15 17  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 17 20  1  0
M  CHG  2  19  -1  21   1
M  END
> <Source_Id>
D05342

> <Synonyms>
Palmoxirate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Palmoxirate sodium (USAN)

> <Canonical_Smiles>
O.O.[Na+].CCCCCCCCCCCCCCC1(CO1)C(=O)[O-]

> <MMDid>
34144

> <Molecular_Formula>
C17H35NaO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.23822

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  1  0
  7 13  1  0
  8 13  1  0
  3 14  1  0
  4 14  1  0
 15  5  1  1
 11 15  1  0
  6 16  2  0
 12 17  1  0
 13 17  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
 10 20  1  0
 12 20  1  0
 11 21  1  0
 17 21  1  1
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
D05343

> <Synonyms>
Palonocetron hydrochloride (JAN)
 Palonosetron hydrochloride (USAN)
 Aloxi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Palonocetron hydrochloride (JAN)

> <Canonical_Smiles>
Cl.O=C1N(C[C@@H]2CCCc3cccc1c23)[C@H]4CN5CCC4CC5

> <MMDid>
34145

> <Molecular_Formula>
C19H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.16554071

$$$$

  SciTegic01210910592D

 53 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  8  9  1  0
  7 10  1  0
 17  1  1  1
  7 17  1  0
 16 17  1  0
 18  2  1  1
 19  5  1  1
 11 19  1  0
  8 20  1  0
 11 20  1  0
 21  6  1  1
 22 12  1  1
 21 22  1  0
 13 23  1  0
 24 12  1  1
 25 14  1  1
 26 15  1  1
 27 18  1  1
 24 27  1  0
 21 28  1  0
 28 23  1  1
 25 29  1  0
 29 30  1  0
 30 32  1  0
 31 33  1  0
 26 34  1  0
 31 34  1  0
 33 35  1  0
 32 36  1  0
 37  3  1  1
  9 37  1  0
 19 37  1  0
 28 37  1  0
 38  4  1  1
 13 38  1  0
 22 38  1  0
 27 38  1  0
 39 10  1  1
 18 39  1  0
 14 40  1  0
 15 41  1  0
 23 42  2  0
 29 43  1  1
 30 44  1  1
 31 45  1  1
 32 46  1  1
 33 47  1  1
 16 48  1  0
 39 48  1  0
 20 49  1  1
 35 49  1  1
 25 50  1  0
 36 50  1  0
 26 51  1  0
 35 51  1  0
 34 52  1  1
 36 52  1  1
 24 53  1  0
 39 53  1  0
M  END
> <Source_Id>
D05344

> <Synonyms>
Pamaqueside (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pamaqueside (USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@@H]3C[C@@H]4[C@H]5CC[C@@H]6C[C@@H](CC[C@]6(C)[C@@H]5C(=O)C[C@]4(C)[C@@H]3[C@H]2C)O[C@H]7O[C@@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O

> <MMDid>
34146

> <Molecular_Formula>
C39H62O14

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.41396

$$$$

  SciTegic01210910592D

 51 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  8 13  1  0
 10 14  1  0
 11 14  1  0
  6 15  2  0
  7 15  1  0
  9 17  1  0
 16 17  2  0
 10 18  1  0
 12 18  1  0
 14 19  1  0
 16 20  1  0
  3 21  1  0
 16 21  1  0
 11 22  1  0
 15 22  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 23 34  1  0
 24 34  1  0
 26 35  2  0
 27 35  1  0
 30 35  1  0
 32 36  1  0
 33 36  1  0
 28 37  2  0
 29 37  1  0
 31 39  1  0
 38 39  2  0
 32 40  1  0
 34 40  1  0
 36 41  1  0
 38 42  1  0
 25 43  1  0
 38 43  1  0
 33 44  1  0
 37 44  1  0
 45 49  1  0
 46 49  1  0
 47 49  2  0
 48 49  2  0
M  END
> <Source_Id>
D05345

> <Synonyms>
Pamatolol sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pamatolol sulfate (USAN)

> <Canonical_Smiles>
O.O.COC(=NCCc1ccc(OCC(O)CNC(C)C)cc1)O.COC(=NCCc2ccc(OCC(O)CNC(C)C)cc2)O.OS(=O)(=O)O

> <MMDid>
34147

> <Molecular_Formula>
C32H58N4O14S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.367027

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 10  1  0
  2 10  1  0
  7 11  1  0
  8 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 15 18  1  0
  9 19  2  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 16 21  2  0
  9 22  1  0
 12 22  1  0
 15 22  1  0
 10 23  1  0
 13 23  1  0
 18 23  1  0
 18 24  2  0
 17 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D05346

> <Synonyms>
Panadiplon (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Panadiplon (USAN/INN)

> <Canonical_Smiles>
CC(C)N1C(=O)c2c(ncn2c3ccccc13)c4noc(n4)C5CC5

> <MMDid>
34148

> <Molecular_Formula>
C18H17N5O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.138225

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1 11  1  0
  2 11  1  0
 10 11  1  0
  3 12  1  0
  4 12  1  0
  7 13  1  0
  7 14  2  0
  8 15  2  0
 14 15  1  0
  9 16  1  0
 12 16  1  0
  8 17  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 18 21  2  0
  5 22  1  0
  6 22  1  0
  9 22  1  0
 18 23  1  0
 10 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D05348

> <Synonyms>
Pancopride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pancopride (USAN/INN)

> <Canonical_Smiles>
Nc1cc(OCC2CC2)c(cc1Cl)C(=NC3CN4CCC3CC4)O

> <MMDid>
34149

> <Molecular_Formula>
C18H24ClN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.15570471

$$$$

  SciTegic01210910592D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
  2 25  1  0
  3 25  1  0
 21 25  1  0
 26  4  1  1
 22 26  1  0
 27  5  1  1
 17 27  1  0
 28  6  1  1
 29  7  1  1
  8 30  1  0
 31 19  1  1
 22 31  1  0
 18 32  1  0
 26 32  1  0
 23 33  1  0
 13 34  1  0
 21 35  1  0
 23 36  1  0
 24 37  1  0
 38 39  1  0
 28 40  1  0
 38 40  1  0
 31 41  1  0
 33 42  1  0
 41 42  1  0
 29 43  1  0
 39 44  1  0
 45  9  1  1
 24 45  1  0
 43 45  1  0
 10 46  1  0
 11 46  1  0
 38 46  1  1
 20 47  2  0
 30 48  2  0
 34 49  2  0
 35 50  2  0
 36 51  2  0
 39 52  1  1
 45 53  1  0
 12 54  1  0
 42 54  1  1
 27 55  1  0
 36 55  1  0
 29 56  1  0
 37 56  1  0
 28 57  1  0
 44 57  1  0
 30 58  1  0
 33 58  1  1
 32 59  1  1
 34 59  1  0
 35 60  1  0
 43 60  1  1
 37 61  1  1
 40 61  1  1
 41 62  1  1
 44 62  1  1
M  END
> <Source_Id>
D05351

> <Synonyms>
Josamycin propionate (JP15)
 Josamy (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Josamycin propionate (JP15)

> <Canonical_Smiles>
CCC(=O)O[C@@H]1\C=C\C=C\C[C@H](C)OC(=O)C[C@H](OC(=O)C)[C@@H](OC)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H]([C@@H]2O)N(C)C)[C@H](CC=O)C[C@@H]1C

> <MMDid>
34150

> <Molecular_Formula>
C45H73NO16

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.492939

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  7  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  3 10  1  0
  5 10  1  0
  8 10  1  0
  9 10  1  0
  8 11  2  0
 12 14  1  0
 13 15  2  0
 12 16  2  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
D05357

> <Synonyms>
Parachlorophenol, camphorated (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Parachlorophenol, camphorated (USAN)

> <Canonical_Smiles>
CC1(C)C2CCC1(C)C(=O)C2.Oc3ccc(Cl)cc3

> <MMDid>
34151

> <Molecular_Formula>
C16H21ClO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.12300771

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
 11 15  2  0
 12 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
  7 18  2  0
 16 18  1  0
  8 19  2  0
 17 19  1  0
 13 20  2  0
 18 20  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
D05359

> <Synonyms>
Paranyline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paranyline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC(=N)c1ccc(C=C2c3ccccc3c4ccccc24)cc1

> <MMDid>
34152

> <Molecular_Formula>
C21H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.10802571

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 19 25  1  0
 20 25  1  0
M  CHG  2  22   1  26  -1
M  END
> <Source_Id>
D05360

> <Synonyms>
Parapenzolate bromide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Parapenzolate bromide (USAN/INN)

> <Canonical_Smiles>
[Br-].C[N+]1(C)CCC(CC1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
34153

> <Molecular_Formula>
C21H26BrNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.1096066

$$$$

  SciTegic01210910592D

 75 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 30 36  2  0
 31 37  2  0
 32 38  1  0
 33 39  2  0
 34 40  1  0
 35 41  2  0
 30 42  1  0
 31 42  1  0
 32 43  2  0
 33 43  1  0
 34 44  2  0
 35 44  1  0
 36 45  1  0
 37 45  1  0
 38 46  2  0
 39 46  1  0
 40 47  2  0
 41 47  1  0
 42 48  2  0
 43 48  1  0
 44 48  1  0
 45 49  2  0
 46 50  1  0
 47 51  1  0
 52 58  2  0
 53 59  2  0
 54 60  1  0
 55 61  2  0
 56 62  1  0
 57 63  2  0
 52 64  1  0
 53 64  1  0
 54 65  2  0
 55 65  1  0
 56 66  2  0
 57 66  1  0
 58 67  1  0
 59 67  1  0
 60 68  2  0
 61 68  1  0
 62 69  2  0
 63 69  1  0
 64 70  2  0
 65 70  1  0
 66 70  1  0
 67 71  2  0
 68 72  1  0
 69 73  1  0
M  END
> <Source_Id>
D05361

> <Synonyms>
Pararosaniline pamoate (USAN)
 ararosaniline embonate (INN)
 Pararosaniline pamoate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pararosaniline pamoate (USAN)

> <Canonical_Smiles>
O.O.Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3.Nc4ccc(cc4)C(=C5C=CC(=N)C=C5)c6ccc(N)cc6.OC(=O)c7cc8ccccc8c(Cc9c(O)c(cc%10ccccc9%10)C(=O)O)c7O

> <MMDid>
34154

> <Molecular_Formula>
C61H54N6O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
998.400314

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  5  9  1  0
  6  9  1  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
 10 11  2  0
 10 14  1  0
 12 14  2  0
 11 15  1  0
 12 15  1  0
 12 16  1  0
 13 16  2  0
 13 17  1  0
  2 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D05365

> <Synonyms>
Parbendazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Parbendazole (USAN/INN)

> <Canonical_Smiles>
CCCCc1ccc2nc(N=C(O)OC)[nH]c2c1

> <MMDid>
34155

> <Molecular_Formula>
C13H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.132077

$$$$

  SciTegic01210910592D

 45 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  2  0
  6  8  2  0
  2  9  1  0
  3  9  1  0
  6 10  1  0
  5 11  1  0
 10 11  2  0
 12  4  1  1
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
  9 17  1  0
 12 17  1  0
 14 18  2  0
 15 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  1
 22 25  1  0
 26 28  2  0
 27 29  2  0
 23 30  1  0
 24 30  1  0
 27 31  1  0
 26 32  1  0
 31 32  2  0
 33 25  1  1
 28 34  1  0
 29 35  1  0
 31 36  1  0
 34 36  2  0
 32 37  1  0
 33 37  1  0
 30 38  1  0
 33 38  1  0
 35 39  2  0
 36 39  1  0
 34 40  1  0
 35 41  1  0
 37 42  1  1
M  END
> <Source_Id>
D05366

> <Synonyms>
Procaterol hydrochloride hydrate (JP15)
 Meptin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procaterol hydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.Cl.Cl.CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2nc(O)ccc12.CC[C@H](NC(C)C)[C@H](O)c3ccc(O)c4nc(O)ccc34

> <MMDid>
34156

> <Molecular_Formula>
C32H48Cl2N4O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.29000642

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  3  0
  3  4  2  0
  5  6  2  0
  2  7  1  0
  3 13  1  0
  8 13  2  0
 14  9  1  1
 10 14  1  0
  4 15  1  0
  8 16  1  0
 15 16  2  0
 17 11  1  1
 15 17  1  0
 13 18  1  0
 16 19  1  0
  5 20  1  0
 12 20  2  0
  6 21  1  0
 11 21  1  0
 12 21  1  0
  7 22  1  0
  9 22  1  0
 10 23  1  0
 17 23  1  0
 14 24  1  0
 17 24  1  0
M  END
> <Source_Id>
D05367

> <Synonyms>
Parconazole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Parconazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Clc1ccc(c(Cl)c1)[C@]2(Cn3ccnc3)OC[C@H](COCC#C)O2

> <MMDid>
34157

> <Molecular_Formula>
C17H17Cl3N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.03047613

$$$$

  SciTegic01210910592D

 47 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  6  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  5 10  1  0
 11  7  1  1
  8 12  1  0
 11 13  1  0
 10 14  1  1
 12 15  2  0
  6 16  1  0
 10 16  1  0
  8 17  1  0
 13 17  2  0
  3 18  1  0
 11 18  1  0
 14 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 25 26  1  0
 25 27  1  0
 22 30  1  0
 23 30  1  0
 28 30  1  0
 26 31  1  0
 32 28  1  1
 29 33  1  0
 32 34  1  0
 31 35  1  1
 33 36  2  0
 27 37  1  0
 31 37  1  0
 29 38  1  0
 34 38  2  0
 24 39  1  0
 32 39  1  0
 35 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  2  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D05371

> <Synonyms>
Pareptide sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pareptide sulfate (USAN)

> <Canonical_Smiles>
CC(C)C[C@H](N(C)C(=O)[C@H]1CCCN1)C(=NCC(=N)O)O.CC(C)C[C@H](N(C)C(=O)[C@H]2CCCN2)C(=NCC(=N)O)O.OS(=O)(=O)O

> <MMDid>
34158

> <Molecular_Formula>
C28H54N8O10S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.368363

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  4 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  1
  6 16  1  1
  7 17  1  1
  8 18  1  1
  9 19  1  1
 11 20  1  0
  4 21  1  0
 11 21  1  0
  3 22  1  0
 12 22  1  0
 10 23  1  1
 12 23  1  1
M  END
> <Source_Id>
D05373

> <Synonyms>
Maltose (JP15)
 Maltose monohydrate
 Maltose 10 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maltose (JP15)

> <Canonical_Smiles>
O.OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)C(O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
34159

> <Molecular_Formula>
C12H24O12

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.12678

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 10 14  1  0
 14 11  1  1
  3 15  2  0
  4 15  1  0
  5 16  1  0
  9 16  2  0
  7 17  1  0
 17 13  1  1
 14 17  1  0
  6 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
  8 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  1  0
 12 23  1  0
 18 23  1  0
 12 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D05374

> <Synonyms>
Paroxetine hydrochloride (USP)
 Paxil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paroxetine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Fc1ccc(cc1)[C@H]2CCNC[C@@H]2COc3ccc4OCOc4c3

> <MMDid>
34160

> <Molecular_Formula>
C19H21ClFNO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.11939991

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 10 14  1  0
 14 11  1  1
  3 15  2  0
  4 15  1  0
  5 16  1  0
  9 16  2  0
  7 17  1  0
 17 13  1  1
 14 17  1  0
  6 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
  8 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  1  0
 12 23  1  0
 18 23  1  0
 12 24  1  0
 19 24  1  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D05375

> <Synonyms>
Paroxetine mesylate (USAN)
 Pexeva (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paroxetine mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.Fc1ccc(cc1)[C@H]2CCNC[C@@H]2COc3ccc4OCOc4c3

> <MMDid>
34161

> <Molecular_Formula>
C20H24FNO6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.1308382

$$$$

  SciTegic01210910592D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  5 16  1  0
  6 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 15 19  1  0
 17 19  1  0
  7 20  1  0
  8 21  1  0
 15 22  1  0
 16 23  2  0
 18 24  1  0
  9 25  1  0
 10 25  1  0
 20 26  1  0
 20 27  2  0
 23 27  1  0
 21 28  2  0
 23 28  1  0
 11 29  1  0
 12 29  1  0
 22 29  1  0
 19 30  1  0
 21 30  1  0
 24 30  1  0
 22 31  2  0
 24 32  2  0
 13 33  1  0
 25 33  1  0
 14 34  1  0
 25 34  1  0
M  END
> <Source_Id>
D05378

> <Synonyms>
Pazinaclone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pazinaclone (USAN/INN)

> <Canonical_Smiles>
Clc1ccc2ccc(nc2n1)N3C(CC(=O)N4CCC5(CC4)OCCO5)c6ccccc6C3=O

> <MMDid>
34162

> <Molecular_Formula>
C25H23ClN4O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.14078371

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  7  8  2  0
  9 10  2  0
  1 13  1  0
  5 13  1  0
  2 14  1  0
  6 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  2  0
  8 17  1  0
 14 17  2  0
 12 18  1  0
 17 18  1  0
 11 19  1  0
 13 19  2  0
  9 20  1  0
 10 23  1  0
 21 23  2  0
 15 24  1  0
 21 24  1  0
 20 25  2  0
 21 25  1  0
 18 26  2  0
  3 27  1  0
 16 27  1  0
 20 27  1  0
  4 28  1  0
 14 28  1  0
 26 28  1  0
 19 31  1  0
 22 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D05380

> <Synonyms>
Pazopanib hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pazopanib hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3

> <MMDid>
34163

> <Molecular_Formula>
C21H24ClN7O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.14007171

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 15  2  0
 12 16  1  0
 11 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D05381

> <Synonyms>
Pazoxide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pazoxide (USAN/INN)

> <Canonical_Smiles>
Clc1cc2N=C(NS(=O)(=O)c2cc1Cl)C3CC=CC3

> <MMDid>
34164

> <Molecular_Formula>
C12H10Cl2N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.98400442

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  7  1  1  1
  6  7  1  0
  4  8  2  0
  5  9  2  0
  4 10  1  0
 10 11  2  0
  8 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 14  2  0
  9 15  1  0
  2 16  1  0
  3 16  1  0
 11 16  1  0
 10 17  1  0
 16 18  1  0
  5 19  1  0
  7 19  1  0
 12 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  6 23  1  0
 14 23  1  0
 24 28  1  0
 25 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
D05382

> <Synonyms>
Pazufloxacin mesilate (JAN)
 Pasil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pazufloxacin mesilate (JAN)

> <Canonical_Smiles>
C[C@@H]1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2C4(N)CC4.CS(=O)(=O)O

> <MMDid>
34165

> <Molecular_Formula>
C17H19FN2O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.0897022

$$$$

  SciTegic01210910592D

 72 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  2  6  1  0
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  8 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 27  3  1  1
 28  4  1  1
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 17 29  1  0
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 18 30  1  0
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 33 35  2  0
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 34 36  2  0
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 29 37  1  0
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 40 44  1  0
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 28 48  1  0
 51  5  1  1
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 49 51  1  0
 52  6  1  1
 36 52  1  0
 50 52  1  0
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 42 54  2  0
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 43 55  2  0
 38 56  1  0
 44 56  2  0
 21 57  1  0
 39 57  1  0
 45 57  1  0
 22 58  1  0
 40 58  1  0
 46 58  1  0
 41 59  1  0
 42 60  1  0
 45 61  2  0
 46 62  2  0
 47 63  2  0
 48 64  2  0
 49 65  2  0
 50 66  2  0
 15 67  1  0
 25 67  1  0
 16 68  1  0
 26 68  1  0
 23 69  1  0
 49 69  1  0
 24 70  1  0
 50 70  1  0
 47 71  1  0
 51 71  1  0
 48 72  1  0
 52 72  1  0
M  END
> <Source_Id>
D05385

> <Synonyms>
Pegamotecan (USAN)
 Prothecan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pegamotecan (USAN)

> <Canonical_Smiles>
CC[C@@]1(OC(=O)[C@@H](C)N=C(O)COCCOCC(=N[C@H](C)C(=O)O[C@]2(CC)C(=O)OCC3=C2C=C4N(Cc5cc6ccccc6nc45)C3=O)O)C(=O)OCC7=C1C=C8N(Cc9cc%10ccccc%10nc89)C7=O

> <MMDid>
34166

> <Molecular_Formula>
C52H48N6O14

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.322854

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 19  2  0
 18 19  1  0
 18 20  1  0
 19 22  1  0
 21 22  2  0
 11 23  1  0
 13 23  1  0
 14 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 12 25  1  0
 20 25  1  0
 21 25  1  0
 20 26  2  0
 21 27  1  0
M  END
> <Source_Id>
D05395

> <Synonyms>
Pelanserin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pelanserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC1=Nc2ccccc2C(=O)N1CCCN3CCN(CC3)c4ccccc4

> <MMDid>
34167

> <Molecular_Formula>
C21H25ClN4O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.16660371

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  7  1  0
  4  7  1  0
  5  7  2  0
  4  8  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
  3 14  2  0
  5 14  1  0
  6 15  1  0
 10 15  1  0
  9 16  1  0
 12 16  1  0
 11 17  2  0
 12 17  1  0
 11 18  1  0
M  END
> <Source_Id>
D05396

> <Synonyms>
Peldesine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Peldesine (USAN)

> <Canonical_Smiles>
OC1=NC(=N)Nc2c(Cc3cccnc3)c[nH]c12

> <MMDid>
34168

> <Molecular_Formula>
C12H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.09636

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
 20  1  1  1
  2 21  1  0
  9 22  2  0
 10 22  1  0
 20 22  1  0
  7 23  2  0
  8 23  1  0
 13 24  2  0
 14 24  1  0
 11 25  2  0
 12 25  1  0
 15 26  2  0
 16 26  1  0
 17 27  1  0
 21 27  2  0
 19 28  1  0
 23 29  1  0
 27 31  1  0
 29 31  2  0
 19 32  1  0
 20 32  1  0
 30 32  1  0
 28 33  2  0
 28 34  1  0
 30 35  2  0
  3 36  1  0
 24 36  1  0
 18 37  1  0
 25 37  1  0
 21 38  1  0
 29 38  1  0
 26 39  1  0
 30 39  1  0
M  END
> <Source_Id>
D05397

> <Synonyms>
Peliglitazar (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Peliglitazar (USAN)

> <Canonical_Smiles>
COc1ccc(OC(=O)N(CC(=O)O)[C@H](C)c2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)cc1

> <MMDid>
34169

> <Molecular_Formula>
C30H30N2O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.205303

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  7  8  2  0
  5  9  1  0
 13 15  1  0
 14 15  2  0
  7 16  1  0
 10 16  2  0
 11 17  2  0
 10 18  1  0
  8 19  1  0
 18 19  2  0
 12 20  2  0
 17 20  1  0
 11 21  1  0
 12 22  1  0
 21 22  2  0
  6 23  1  0
 15 24  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 13 27  3  0
 14 28  1  0
 20 28  1  0
 16 29  1  0
 24 29  2  0
 21 30  1  0
 23 30  2  0
  2 31  1  0
  3 31  1  0
  9 31  1  0
 23 32  1  0
  4 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D05399

> <Synonyms>
Pelitinib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pelitinib (USAN/INN)

> <Canonical_Smiles>
CCOc1cc2NC=C(C#N)C(=Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)\C=C\CN(C)C

> <MMDid>
34170

> <Molecular_Formula>
C24H23ClFN5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.15243091

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  1  9  1  0
  6  9  1  0
 10  2  1  1
  7 10  1  0
  8 10  1  0
  7 11  1  0
 12  3  1  1
  4 13  1  0
  9 13  2  0
  6 14  2  0
  5 15  1  0
 11 16  2  0
 11 17  1  0
 14 18  1  0
 12 19  1  0
 20 21  2  0
  8 22  1  0
 16 22  1  0
 12 23  1  0
 18 23  1  0
 16 24  1  0
 20 24  1  0
 17 25  2  0
 20 25  1  0
 15 26  2  0
 15 27  1  0
 17 28  1  0
 18 29  2  0
 19 30  2  0
 19 31  1  0
 13 32  1  0
 14 32  1  0
M  END
> <Source_Id>
D05400

> <Synonyms>
Pelitrexol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pelitrexol (USAN/INN)

> <Canonical_Smiles>
Cc1cc(sc1CC[C@H]2CNC3=C(C2)C(=NC(=N)N3)O)C(=O)N[C@H](CCC(=O)O)C(=O)O

> <MMDid>
34171

> <Molecular_Formula>
C20H25N5O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.152556

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  5  9  2  0
 11 13  1  0
 12 14  2  0
 10 15  2  0
  6 16  1  0
  1 17  1  0
  7 17  2  0
 10 17  1  0
  2 18  1  0
  8 18  1  0
  9 19  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  1  0
 18 21  2  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 16 23  1  0
 21 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source_Id>
D05402

> <Synonyms>
Pelretin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pelretin (USAN/INN)

> <Canonical_Smiles>
C\C(=C/C=C/c1ccc(cc1)C(=O)O)\C=C\C2=C(C)CCCC2(C)C

> <MMDid>
34172

> <Molecular_Formula>
C23H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.20893

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  3  9  1  0
  6  9  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  3  0
  4 14  2  0
  6 14  1  0
  7 15  1  0
 11 15  1  0
  8 16  2  0
 11 16  1  0
  8 17  1  0
 12 17  2  0
 12 18  1  0
M  END
> <Source_Id>
D05403

> <Synonyms>
Pelrinone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pelrinone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1nc(O)c(C#N)c(NCc2cccnc2)n1

> <MMDid>
34173

> <Molecular_Formula>
C12H12ClN5O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.07303771

$$$$

  SciTegic01210910592D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 12 13  1  0
  1 14  1  0
  2 14  1  0
 11 14  1  0
  3 15  1  0
  4 15  1  0
 12 15  1  0
  5 16  1  0
  6 16  1  0
  9 16  1  0
  7 17  1  0
 14 17  1  0
 15 17  1  0
 10 18  1  0
 13 18  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <Source_Id>
D05405

> <Synonyms>
Pemerid nitrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pemerid nitrate (USAN)

> <Canonical_Smiles>
CN(C)CCCOC1CC(C)(C)N(C)C(C)(C)C1.ON(=O)=O.ON(=O)=O

> <MMDid>
34174

> <Molecular_Formula>
C15H34N4O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.242751

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 11  1  0
  7 12  2  0
  8 12  1  0
  9 12  1  0
  9 13  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  1
  2 19  1  0
  3 19  1  0
 15 19  1  0
 13 20  2  0
 14 20  1  1
 15 21  1  0
 16 21  1  0
 17 21  1  0
 11 22  2  0
 13 23  1  0
 16 24  2  0
 18 25  2  0
 10 26  1  0
 11 26  1  0
 10 27  1  0
 18 27  1  0
 17 28  1  1
 19 28  1  0
M  END
> <Source_Id>
D05406

> <Synonyms>
Penamecillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penamecillin (USAN/INN)

> <Canonical_Smiles>
CC(=O)OCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N=C(O)Cc3ccccc3)C2=O

> <MMDid>
34175

> <Molecular_Formula>
C19H22N2O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.119859

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  3  6  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  5 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  2 15  1  0
  5 15  1  0
  8 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
M  END
> <Source_Id>
D05407

> <Synonyms>
Penciclovir (USAN/INN)
 Denavir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penciclovir (USAN/INN)

> <Canonical_Smiles>
OCC(CO)CCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
34176

> <Molecular_Formula>
C10H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.11749

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
M  CHG  2  19  -1  24   1
M  END
> <Source_Id>
D05408

> <Synonyms>
Penicillin G sodium (USP)
 Benzylpenicillin sodium
 Penicillin G sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penicillin G sodium (USP)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
34177

> <Molecular_Formula>
C16H17N2NaO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.080674

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
M  END
> <Source_Id>
D05411

> <Synonyms>
Penicillin V (USP)
 Phenoxymethylpenicillin (INN)
 V-Cillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penicillin V (USP)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
34178

> <Molecular_Formula>
C16H18N2O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.093644

$$$$

  SciTegic01210910592D

 92101  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
 11 15  2  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
  9 19  1  0
 10 20  1  0
  9 21  1  0
 10 22  1  0
 23 24  1  0
  1 29  1  0
  2 29  1  0
  3 30  1  0
  4 30  1  0
 11 31  1  0
 25 31  2  0
 29 31  1  0
 12 32  1  0
 26 32  2  0
 30 32  1  0
 13 33  1  0
 25 33  1  0
 14 34  1  0
 26 34  1  0
 15 35  1  0
 33 35  2  0
 16 36  1  0
 34 36  2  0
 37 17  1  1
 38 18  1  1
 39  5  1  1
 19 39  1  0
 27 39  1  0
 37 39  1  0
 40  6  1  1
 20 40  1  0
 28 40  1  0
 38 40  1  0
 41  7  1  1
 21 41  1  0
 35 41  1  0
 37 41  1  0
 42  8  1  1
 22 42  1  0
 36 42  1  0
 38 42  1  0
 23 43  1  0
 27 43  1  0
 24 44  1  0
 28 44  1  0
 47 48  2  0
 47 49  1  0
 48 50  1  0
 49 51  2  0
 50 53  2  0
 51 53  1  0
 52 54  1  0
 55 57  1  0
 55 58  1  0
 56 59  1  1
 45 60  1  0
 46 60  1  0
 56 60  1  0
 54 61  2  0
 55 61  1  1
 56 62  1  0
 57 62  1  0
 58 62  1  0
 54 63  1  0
 57 64  2  0
 59 65  2  0
 59 66  1  0
 52 67  1  0
 53 67  1  0
 58 68  1  1
 60 68  1  0
 71 72  2  0
 71 73  1  0
 72 74  1  0
 73 75  2  0
 74 77  2  0
 75 77  1  0
 76 78  1  0
 79 81  1  0
 79 82  1  0
 80 83  1  1
 69 84  1  0
 70 84  1  0
 80 84  1  0
 78 85  2  0
 79 85  1  1
 80 86  1  0
 81 86  1  0
 82 86  1  0
 78 87  1  0
 81 88  2  0
 83 89  2  0
 83 90  1  0
 76 91  1  0
 77 91  1  0
 82 92  1  1
 84 92  1  0
M  END
> <Source_Id>
D05413

> <Synonyms>
Penicillin V hydrabamine (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penicillin V hydrabamine (USP)

> <Canonical_Smiles>
CC(C)c1ccc2c(CC[C@@H]3[C@](C)(CNCCNC[C@]4(C)CCC[C@@]5(C)[C@@H]4CCc6cc(ccc56)C(C)C)CCC[C@]23C)c1.CC7(C)S[C@H]8[C@@H](N=C(O)COc9ccccc9)C(=O)N8[C@@H]7C(=O)O.CC%10(C)S[C@H]%11[C@@H](N=C(O)COc%12ccccc%12)C
(=O)N%11[C@@H]%10C(=O)O

> <MMDid>
34179

> <Molecular_Formula>
C74H100N6O10S2

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
74

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1296.694236

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
  5 13  1  0
  7 13  1  0
  6 14  1  0
  8 14  1  0
M  END
> <Source_Id>
D05414

> <Synonyms>
Pentabamate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentabamate (USAN/INN)

> <Canonical_Smiles>
CC(OC(=N)O)C(C)C(C)OC(=N)O

> <MMDid>
34180

> <Molecular_Formula>
C8H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.111008

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  8  9  2  0
  5 11  1  0
 10 12  1  0
  6 14  1  0
 13 14  1  0
  7 15  1  0
  8 16  1  0
 17 13  1  1
 14 18  2  0
 15 19  2  0
 18 19  1  0
 16 20  1  0
 21 10  1  1
 18 21  1  0
 20 21  1  0
  9 22  1  0
 17 22  1  0
 21 22  1  0
 11 23  1  0
 22 23  1  1
  2 24  1  0
 12 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 19 27  1  0
 20 27  1  1
M  END
> <Source_Id>
D05416

> <Synonyms>
Pentamorphone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentamorphone (USAN/INN)

> <Canonical_Smiles>
CCCCCN[C@]12C=CC(=O)[C@H]3Oc4c(O)ccc5C[C@@H]1N(C)CC[C@@]23c45

> <MMDid>
34181

> <Molecular_Formula>
C22H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.209993

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  6 10  1  0
  7 10  2  0
  5 12  1  0
  7 12  1  0
 11 12  1  0
  7 13  1  0
 11 14  2  0
M  END
> <Source_Id>
D05417

> <Synonyms>
Pentamustine (USAN)
 Neptamustine (INN)
 Salisburystin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentamustine (USAN)

> <Canonical_Smiles>
CC(C)(C)CN=C(O)N(CCCl)N=O

> <MMDid>
34182

> <Molecular_Formula>
C8H16ClN3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.09310471

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
  2 15  1  0
  5 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 18 19  1  0
  3 20  1  0
  4 20  1  0
 13 20  1  0
 14 20  1  0
 19 21  2  0
 17 22  1  0
 19 22  1  0
 23 27  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  CHG  2  20   1  24  -1
M  END
> <Source_Id>
D05418

> <Synonyms>
Pentapiperium methylsulfate (USAN)
 Pentapiperium metilsulfate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentapiperium methylsulfate (USAN)

> <Canonical_Smiles>
CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c2ccccc2.COS(=O)(=O)[O-]

> <MMDid>
34183

> <Molecular_Formula>
C20H33NO6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.20286

$$$$

  SciTegic01210910592D

 31 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
  3 16  1  0
  6 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
M  CHG  8  19  -1  21  -1  23  -1  25  -1  27  -1  28   2  29   1  30   1
M  CHG  1  31   1
M  END
> <Source_Id>
D05419

> <Synonyms>
Pentetate calcium trisodium (USAN)
 Calcium trisodium pentetate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentetate calcium trisodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Ca+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]

> <MMDid>
34184

> <Molecular_Formula>
C14H18CaN3Na3O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.0311232

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
  3 16  1  0
  6 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
M  END
> <Source_Id>
D05422

> <Synonyms>
Pentetic acid (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentetic acid (USP/INN)

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

> <MMDid>
34185

> <Molecular_Formula>
C14H23N3O10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.138347

$$$$

  SciTegic01210910592D

 41 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  7 10  1  0
 11  3  1  1
 12  8  1  1
 13  9  1  1
  4 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 13 18  1  0
 14 19  1  1
 12 20  1  0
 11 21  1  0
 10 23  1  1
 22 24  2  0
 22 25  1  0
  5 26  1  0
 22 26  1  0
 11 27  1  0
 19 27  2  0
 12 28  1  0
 18 28  2  0
 13 29  1  0
 17 29  2  0
  6 30  1  0
 14 30  1  0
 20 30  1  0
  9 31  1  0
 15 32  2  0
 15 33  1  0
 16 34  2  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  2  0
 21 40  2  0
 21 41  1  0
M  END
> <Source_Id>
D05423

> <Synonyms>
Pentigetide (USAN/INN)
 Pentyde (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentigetide (USAN/INN)

> <Canonical_Smiles>
N[C@H](CC(=O)O)C(=N[C@H](CO)C(=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=N[C@H](CCCNC(=N)N)C(=O)O)O)O)O

> <MMDid>
34186

> <Molecular_Formula>
C22H36N8O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
8

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.250357

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  8  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
 10 14  1  0
 12 14  1  0
 11 15  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
 13 18  1  0
 19  1  1  1
  7 19  1  0
 16 19  1  0
  6 20  1  0
  9 21  1  1
 10 22  1  1
 11 23  1  1
  2 24  1  0
 16 24  1  1
 12 25  1  1
 13 26  1  1
 19 27  1  0
  7 28  1  0
 18 28  1  0
  8 29  1  0
 17 29  1  0
 14 30  1  1
 17 30  1  1
 15 31  1  1
 18 31  1  1
M  END
> <Source_Id>
D05425

> <Synonyms>
Pentisomicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentisomicin (USAN/INN)

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC(=CC[C@@H]3N)CN)[C@@H]2O)OC[C@]1(C)O

> <MMDid>
34187

> <Molecular_Formula>
C19H37N5O7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.2693

$$$$

  SciTegic01210910592D

 29 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  7  9  1  1
  8 10  1  0
  6 11  2  0
  8 12  2  0
  4 13  1  0
 10 13  1  0
 14 18  1  0
 16 18  2  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 18 22  1  0
 20 22  1  1
 21 23  1  0
 19 24  2  0
 21 25  2  0
 17 26  1  0
 23 26  1  0
M  CHG  4  10  -1  23  -1  27   1  28   1
M  END
> <Source_Id>
D05426

> <Synonyms>
Pentizidone sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentizidone sodium (USAN)

> <Canonical_Smiles>
O.[Na+].[Na+].CC(=O)C=C(C)N[C@H]1CO[N-]C1=O.CC(=O)C=C(C)N[C@H]2CO[N-]C2=O

> <MMDid>
34188

> <Molecular_Formula>
C16H24N4Na2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.144041

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 13  1  0
 11 13  1  0
  8 14  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
  9 17  2  0
 10 18  2  0
 15 19  1  0
 16 19  1  0
 13 20  2  0
 17 20  1  0
 14 21  2  0
 18 21  1  0
 15 22  1  0
 16 23  1  0
  1 24  1  0
  2 24  1  0
 22 24  1  0
 23 24  1  0
 19 25  2  0
  3 26  1  0
 17 26  1  0
  4 27  1  0
 18 27  1  0
 20 28  1  0
 22 28  1  0
 21 29  1  0
 23 29  1  0
M  END
> <Source_Id>
D05427

> <Synonyms>
Pentomone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentomone (USAN/INN)

> <Canonical_Smiles>
COc1cccc2CC3C(Oc12)C(C)(C)C4Oc5c(CC4C3=O)cccc5OC

> <MMDid>
34189

> <Molecular_Formula>
C24H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.178025

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 17 18  2  0
 17 19  1  0
 16 21  2  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
 14 23  1  0
 18 23  1  0
 20 23  1  0
 15 24  1  0
 19 24  1  0
 20 24  1  0
 19 25  2  0
 20 26  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Source_Id>
D05429

> <Synonyms>
Aminophylline hydrate (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminophylline hydrate (JP15)

> <Canonical_Smiles>
O.CN1C(=O)N(C)c2[nH]cnc2C1=O.CN3C(=O)N(C)c4[nH]cnc4C3=O.NCCN

> <MMDid>
34190

> <Molecular_Formula>
C16H26N10O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
10

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.208765

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
  1  9  1  0
  6 10  2  0
  6 11  2  0
  7 12  2  0
  7 13  2  0
  8 14  2  0
  8 15  2  0
  2 16  1  0
  6 16  1  0
  3 17  1  0
  7 17  1  0
  4 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D05430

> <Synonyms>
Pentrinitrol (USAN)
 Petrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentrinitrol (USAN)

> <Canonical_Smiles>
OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O

> <MMDid>
34191

> <Molecular_Formula>
C5H9N3O10

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.028797

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
> <Source_Id>
D05436

> <Synonyms>
Perflenapent (USAN/INN)
 Dodecafluoropentane
 Perfluoropentane

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perflenapent (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <MMDid>
34192

> <Molecular_Formula>
C5F12

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
0

> <F_Count>
12

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.9808384

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
> <Source_Id>
D05437

> <Synonyms>
Perflexane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perflexane (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <MMDid>
34193

> <Molecular_Formula>
C6F14

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
14

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.9776448

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
> <Source_Id>
D05438

> <Synonyms>
Perflisopent (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perflisopent (USAN/INN)

> <Canonical_Smiles>
FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

> <MMDid>
34194

> <Molecular_Formula>
C5F12

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
0

> <F_Count>
12

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.9808384

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
> <Source_Id>
D05439
DB05791

> <Synonyms>
Perflubron (USP/INN)
 Imagent (TN)
Perflubron emulsion

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Perflubron (USP/INN)

> <Canonical_Smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br

> <MMDid>
34195

> <Molecular_Formula>
C8BrF17

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
0

> <F_Count>
17

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.891192

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
M  END
> <Source_Id>
D05440

> <Synonyms>
Perflubutane (JAN/USAN/INN)
 Sonazoid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perflubutane (JAN/USAN/INN)

> <Canonical_Smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <MMDid>
34196

> <Molecular_Formula>
C4F10

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
10

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.984032

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0  2  0  0  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  4 11  1  0
  5 11  1  0
  6 14  1  0
  7 15  1  1
 12 15  1  0
 10 16  1  0
 16 11  1  1
 13 16  2  0
 14 16  1  0
M  END
> <Source_Id>
D05441

> <Synonyms>
Perfosfamide (USAN/INN)
 Pergamid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perfosfamide (USAN/INN)

> <Canonical_Smiles>
OO[C@@H]1CCO[P@@](=O)(N1)N(CCCl)CCCl

> <MMDid>
34197

> <Molecular_Formula>
C7H15Cl2N2O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.01465042

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 16  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  1  0
 14 20  1  0
 18 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D05442

> <Synonyms>
Perhexiline maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perhexiline maleate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3

> <MMDid>
34198

> <Molecular_Formula>
C23H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.287909

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 14  1  0
 11 14  2  0
 13 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 17 12  1  1
 12 18  2  0
 17 19  1  0
 19 20  1  1
  1 21  1  0
  2 21  1  0
 17 21  1  0
 19 21  1  0
 18 22  1  0
 18 23  1  0
 20 24  2  0
 13 25  1  0
 20 25  1  0
 15 26  1  0
 16 26  1  0
M  END
> <Source_Id>
D05443

> <Synonyms>
Permethrin (USAN/INN)
 Elimite (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Permethrin (USAN/INN)

> <Canonical_Smiles>
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc2cccc(Oc3ccccc3)c2

> <MMDid>
34199

> <Molecular_Formula>
C21H20Cl2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.07895042

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  2 10  1  0
  6 10  1  0
  3 11  1  0
  4 11  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
  5 17  1  0
 14 17  1  0
 15 17  1  0
 16 17  2  0
M  END
> <Source_Id>
D05447

> <Synonyms>
Perzinfotel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Perzinfotel (USAN/INN)

> <Canonical_Smiles>
OP(=O)(O)CCN1CCCNC2=C1C(=O)C2=O

> <MMDid>
34200

> <Molecular_Formula>
C9H13N2O5P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.05621

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  9 11  2  0
 10 12  2  0
 11 13  1  0
 10 14  1  0
 11 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  2  0
M  END
> <Source_Id>
D05450

> <Synonyms>
Phenazopyridine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenazopyridine hydrochloride (USP)

> <Canonical_Smiles>
Cl.NC1=C(C=CC(=N)N1)N=Nc2ccccc2

> <MMDid>
34201

> <Molecular_Formula>
C11H12ClN5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.07812271

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 20 21  1  0
 18 22  1  0
 19 23  2  0
 24 26  1  0
 25 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
M  CHG  2  22  -1  30   1
M  END
> <Source_Id>
D05451

> <Synonyms>
Phenbutazone sodium glycerate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenbutazone sodium glycerate (USAN)

> <Canonical_Smiles>
[Na+].CCCCC1=C([O-])N(N(C1=O)c2ccccc2)c3ccccc3.OCC(O)CO

> <MMDid>
34202

> <Molecular_Formula>
C22H27N2NaO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.181768

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
  3 20  1  0
  4 20  1  0
 15 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  1  0
 19 22  2  0
 16 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D05452

> <Synonyms>
Phencarbamide (USAN)
 Fencarbamide (INN)
 Escorpal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phencarbamide (USAN)

> <Canonical_Smiles>
CCN(CC)CCSC(=O)N(c1ccccc1)c2ccccc2

> <MMDid>
34203

> <Molecular_Formula>
C19H24N2OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.160934

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 15 18  1  0
 17 18  1  0
M  END
> <Source_Id>
D05453

> <Synonyms>
Phencyclidine hydrochloride (USAN)
 PCP

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phencyclidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1CCN(CC1)C2(CCCCC2)c3ccccc3

> <MMDid>
34204

> <Molecular_Formula>
C17H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.17537671

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
M  CHG  2   7  -1   8   1
M  END
> <Source_Id>
D05455

> <Synonyms>
Phenolate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenolate sodium (USAN)

> <Canonical_Smiles>
[Na+].[O-]c1ccccc1

> <MMDid>
34205

> <Molecular_Formula>
C6H5NaO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.02381

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
  2 13  1  0
 12 13  1  0
 10 14  2  0
 11 15  2  0
 14 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 15 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D05457

> <Synonyms>
Phenprocoumon (USAN/INN)
 Liquamar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenprocoumon (USAN/INN)

> <Canonical_Smiles>
CCC(C1C(O)c2ccccc2OC1=O)c3ccccc3

> <MMDid>
34206

> <Molecular_Formula>
C18H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.125595

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  1 10  1  0
  2 10  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source_Id>
D05459

> <Synonyms>
Phentermine hydrochloride (USP)
 Adipex-p (TN)
 Fastin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phentermine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CC(C)(N)Cc1ccccc1

> <MMDid>
34207

> <Molecular_Formula>
C10H16ClN

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.09712671

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  6  9  1  0
  8  9  2  0
  4 10  2  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 12 15  1  0
 13 16  2  0
 10 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D05460

> <Synonyms>
Phenyl aminosalicylate (USAN)
 Fenamisal (INN)
 Pheny-Pas-Tebamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenyl aminosalicylate (USAN)

> <Canonical_Smiles>
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1

> <MMDid>
34208

> <Molecular_Formula>
C13H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.073894

$$$$

  SciTegic01210910592D

 71 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  7 11  1  0
  9 12  1  0
 10 12  1  0
  9 13  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
  3 17  1  0
  4 17  1  0
 13 18  2  0
 14 18  1  0
  2 19  1  0
  8 19  1  0
 13 19  1  0
  5 20  1  0
  6 20  1  0
 14 20  1  0
 12 21  2  0
 15 22  2  0
 15 23  1  0
 24 25  1  0
 26 28  1  0
 27 29  1  0
 30 32  2  0
 31 33  2  0
 30 34  1  0
 32 35  1  0
 33 35  1  0
 32 36  1  0
 34 37  2  0
 33 38  1  0
 34 39  1  0
 26 40  1  0
 27 40  1  0
 36 41  2  0
 37 41  1  0
 25 42  1  0
 31 42  1  0
 36 42  1  0
 28 43  1  0
 29 43  1  0
 37 43  1  0
 35 44  2  0
 38 45  2  0
 38 46  1  0
 47 48  1  0
 49 51  1  0
 50 52  1  0
 53 55  2  0
 54 56  2  0
 53 57  1  0
 55 58  1  0
 56 58  1  0
 55 59  1  0
 57 60  2  0
 56 61  1  0
 57 62  1  0
 49 63  1  0
 50 63  1  0
 59 64  2  0
 60 64  1  0
 48 65  1  0
 54 65  1  0
 59 65  1  0
 51 66  1  0
 52 66  1  0
 60 66  1  0
 58 67  2  0
 61 68  2  0
 61 69  1  0
M  END
> <Source_Id>
D05461

> <Synonyms>
Enoxacin hydrate (JP15)
 Flumark (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enoxacin hydrate (JP15)

> <Canonical_Smiles>
O.O.CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3.CCN4C=C(C(=O)O)C(=O)c5cc(F)c(nc45)N6CCNCC6.CCN7C=C(C(=O)O)C(=O)c8cc(F)c(nc78)N9CCNCC9

> <MMDid>
34209

> <Molecular_Formula>
C45H55F3N12O11

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
12

> <O_Count>
11

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
996.4065376

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
M  END
> <Source_Id>
D05462

> <Synonyms>
Oxycodone hydrochloride hydrate (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxycodone hydrochloride hydrate (JP15)

> <Canonical_Smiles>
O.O.O.Cl.COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
34210

> <Molecular_Formula>
C18H28ClNO7

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.15543171

$$$$

  SciTegic01210910592D

 28 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <Source_Id>
D05463

> <Synonyms>
Calcium gluconate hydrate (JP15)
 Calcicol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium gluconate hydrate (JP15)

> <Canonical_Smiles>
O.[Ca+2].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
34211

> <Molecular_Formula>
C12H24CaO15

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.0741162

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Hg  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2  10  -1  11   1
M  RAD  1   6   1
M  END
> <Source_Id>
D05464

> <Synonyms>
Phenylmercuric acetate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenylmercuric acetate (NF)

> <Canonical_Smiles>
[Hg+].CC(=O)[O-].c1cc[c]cc1

> <MMDid>
34212

> <Molecular_Formula>
C8H8HgO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.018245

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  CHG  2   7   1   9  -1
M  RAD  1   6   1
M  END
> <Source_Id>
D05465

> <Synonyms>
Phenylmercuric nitrate (NF)
 Phenmerzyl nitrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenylmercuric nitrate (NF)

> <Canonical_Smiles>
[Hg+].[O-]N(=O)=O.c1cc[c]cc1

> <MMDid>
34213

> <Molecular_Formula>
C6H5HgNO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.992759

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
  3 14  1  0
  4 14  1  0
  5 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D05468

> <Synonyms>
Phthalofyne (USAN)
 Ftalofyne (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phthalofyne (USAN)

> <Canonical_Smiles>
CCC(C)(OC(=O)c1ccccc1C(=O)O)C#C

> <MMDid>
34214

> <Molecular_Formula>
C14H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.08921

$$$$

  SciTegic01210910592D

 48 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 25  1  1
  2 26  1  1
  3 27  1  1
  4 28  1  1
  5 29  1  1
  6 30  1  1
  7 31  1  0
  8 31  1  0
  9 31  2  0
 25 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  2  0
 26 32  1  0
 13 33  1  0
 14 33  1  0
 15 33  2  0
 27 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  2  0
 28 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  2  0
 29 35  1  0
 22 36  1  0
 23 36  1  0
 24 36  2  0
 30 36  1  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  8  19  -1  20  -1  22  -1  23  -1  37   1  38   1  39   1  40   1
M  CHG  8  41   1  42   1  43   1  44   1  45   1  46   1  47   1  48   1
M  END
> <Source_Id>
D05469

> <Synonyms>
Phytate persodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phytate persodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)
([O-])[O-]

> <MMDid>
34215

> <Molecular_Formula>
C6H6Na12O24P6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
12

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.644722

$$$$

  SciTegic01210910592D

 45 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 25  1  1
  2 26  1  1
  3 27  1  1
  4 28  1  1
  5 29  1  1
  6 30  1  1
  7 31  1  0
  8 31  1  0
  9 31  2  0
 25 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  2  0
 26 32  1  0
 13 33  1  0
 14 33  1  0
 15 33  2  0
 27 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  2  0
 28 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  2  0
 29 35  1  0
 22 36  1  0
 23 36  1  0
 24 36  2  0
 30 36  1  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  8  19  -1  37   1  38   1  39   1  40   1  41   1  42   1  43   1
M  CHG  2  44   1  45   1
M  END
> <Source_Id>
D05470

> <Synonyms>
Phytate sodium (USAN)
 Rencal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phytate sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]

> <MMDid>
34216

> <Molecular_Formula>
C6H9Na9O24P6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
9

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
857.698887

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  3 11  1  0
  6 12  1  0
  9 13  1  0
 10 14  1  0
  6 15  1  0
  9 17  1  0
 10 17  1  0
 16 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 16 23  1  0
 21 23  1  0
 11 24  1  0
 13 24  1  0
 14 24  1  0
 12 25  1  0
 19 25  1  0
 22 25  1  0
 21 26  2  0
 15 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D05471

> <Synonyms>
Piboserod hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piboserod hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCN1CCC(CNC(=O)c2c3OCCCn3c4ccccc24)CC1

> <MMDid>
34217

> <Molecular_Formula>
C22H32ClN3O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.21830471

$$$$

  SciTegic01210910592D

 47 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  7  9  1  0
  8 10  1  0
  1 16  1  0
 11 17  1  0
 12 17  2  0
 18 14  1  1
 15 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 12 22  1  0
 16 23  2  0
 18 24  1  0
 20 24  1  0
 23 25  1  0
 24 25  2  0
 17 26  1  0
 21 27  2  0
 25 27  1  0
 22 28  2  0
 26 29  2  0
 28 29  1  0
 19 30  1  0
 23 31  1  0
 14 33  1  0
 16 34  1  0
 27 34  1  0
 19 35  1  0
 26 35  1  0
  2 36  1  0
  7 36  1  0
  8 36  1  0
  9 37  1  0
 10 37  1  0
 32 37  1  0
 15 38  1  0
 20 38  1  0
 30 38  1  0
 30 39  2  0
 31 40  2  0
 32 41  2  0
  3 42  1  0
 22 42  1  0
  4 43  1  0
 28 43  1  0
  5 44  1  0
 29 44  1  0
  6 45  1  0
 31 45  1  0
 21 46  1  0
 32 46  1  0
M  END
> <Source_Id>
D05472

> <Synonyms>
Pibrozelesin hydrobromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pibrozelesin hydrobromide (USAN)

> <Canonical_Smiles>
Br.COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc4N(C[C@H](CBr)c4c12)C(=O)c5cc6cc(OC)c(OC)c(OC)c6[nH]5

> <MMDid>
34218

> <Molecular_Formula>
C32H37Br2N5O8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.1008902

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
 13  2  1  1
 12 13  1  0
  6 14  1  0
 11 14  2  0
  7 15  2  0
 11 15  1  0
 16  8  1  1
  9 16  1  0
 13 16  1  0
 14 16  1  0
  3 17  1  0
 10 17  1  0
 12 17  1  0
 15 18  1  0
M  END
> <Source_Id>
D05473

> <Synonyms>
Picenadol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Picenadol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC[C@@]1(CCN(C)C[C@H]1C)c2cccc(O)c2

> <MMDid>
34219

> <Molecular_Formula>
C16H26ClNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.17029171

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 11  1  0
  8 11  2  0
  4 12  1  0
  5 12  1  0
  9 13  2  0
 10 14  2  0
  7 15  1  0
  8 16  1  0
 15 16  2  0
 13 17  1  0
 14 17  1  0
 11 18  1  0
 13 19  1  0
 14 20  1  0
  9 21  1  0
 10 21  1  0
 17 22  2  0
 18 22  1  0
 18 23  2  0
  1 24  1  0
 15 24  1  0
 12 25  1  0
 16 25  1  0
M  END
> <Source_Id>
D05474

> <Synonyms>
Piclamilast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piclamilast (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)C(=O)N=C3C(=CNC=C3Cl)Cl

> <MMDid>
34220

> <Molecular_Formula>
C18H18Cl2N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.06944842

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 16 17  2  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 16 22  1  0
 18 22  2  0
 17 23  1  0
 23 24  1  0
 19 25  1  0
 20 25  1  0
 21 25  1  0
 22 25  1  0
 18 26  1  0
 23 26  2  0
 24 27  1  0
 24 28  2  0
 29 31  1  0
 30 32  1  0
 29 33  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
M  END
> <Source_Id>
D05475

> <Synonyms>
Picotrin diolamine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Picotrin diolamine (USAN)

> <Canonical_Smiles>
OCCNCCO.OC(=O)c1ccc(cn1)C(c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
34221

> <Molecular_Formula>
C29H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.220558

$$$$

  SciTegic01210910592D

 64 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
 13 16  2  0
 14 16  1  0
  7 17  2  0
  8 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 16 20  1  0
 18 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 21 24  1  0
  9 25  1  0
 15 25  1  0
 10 26  2  0
 17 26  1  0
 20 27  1  1
 11 28  1  0
 12 28  1  0
 29 30  1  0
 29 32  1  0
 31 33  2  0
 30 34  1  0
 31 35  1  0
 32 37  1  0
 33 38  1  0
 34 39  1  0
 36 40  1  0
 41 44  2  0
 42 44  1  0
 35 45  2  0
 36 45  1  0
 41 46  1  0
 42 47  2  0
 43 48  1  0
 44 48  1  0
 46 49  2  0
 47 49  1  0
 46 50  1  0
 47 51  1  0
 49 52  1  0
 37 53  1  0
 43 53  1  0
 38 54  2  0
 45 54  1  0
 48 55  1  1
 39 56  1  0
 40 56  1  0
 57 58  2  0
 57 59  1  0
 58 60  1  0
 59 61  2  0
 59 62  1  0
 60 63  2  0
 60 64  1  0
M  END
> <Source_Id>
D05476

> <Synonyms>
Picumeterol fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Picumeterol fumarate (USAN)

> <Canonical_Smiles>
Nc1c(Cl)cc(cc1Cl)[C@H](O)CNCCCCCCOCCc2ccccn2.Nc3c(Cl)cc(cc3Cl)[C@H](O)CNCCCCCCOCCc4ccccn4.OC(=O)\C=C\C(=O)O

> <MMDid>
34222

> <Molecular_Formula>
C46H62Cl4N6O8

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
966.33832484

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  2  0
 13 14  1  0
 15 17  1  0
 16 18  1  0
  1 22  1  0
  2 22  1  0
  7 22  2  0
  3 23  1  0
  8 23  1  0
  9 23  2  0
  4 24  1  0
 10 24  1  0
 13 24  2  0
 11 25  1  0
 19 25  2  0
 20 25  1  0
 12 26  1  0
 19 27  1  0
 26 27  2  0
 14 28  1  0
 15 28  1  0
 16 28  1  0
 17 29  1  0
 18 29  1  0
 20 29  1  0
 21 30  1  0
 26 30  1  0
 21 31  1  0
 27 31  1  0
M  END
> <Source_Id>
D05477

> <Synonyms>
Pifarnine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pifarnine (USAN/INN)

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CN1CCN(Cc2ccc3OCOc3c2)CC1)\C)\C)C

> <MMDid>
34223

> <Molecular_Formula>
C27H40N2O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.308978

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  8  4  1  1
  6  8  1  0
  4  9  1  0
  5  9  2  0
 10  3  1  1
  8 10  1  0
 10 11  1  0
  5 12  1  0
  7 12  2  0
  2 13  1  0
  7 13  1  0
  9 13  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <Source_Id>
D05478

> <Synonyms>
Pilocarpine nitrate (USP)
 Pilagan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pilocarpine nitrate (USP)

> <Canonical_Smiles>
CC[C@@H]1[C@H](Cc2cncn2C)COC1=O.ON(=O)=O

> <MMDid>
34224

> <Molecular_Formula>
C11H17N3O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.116822

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  4  5  1  0
M  END
> <Source_Id>
D05479

> <Synonyms>
Pimagedine hydrochloride (USAN)
 Aminoguanidine hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimagedine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NNC(=N)N

> <MMDid>
34225

> <Molecular_Formula>
CH7ClN4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03592371

$$$$

  SciTegic01210910592D

 56 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 12 16  1  0
  2 24  1  0
 17 24  1  0
 18 24  2  0
 25  3  1  1
 17 25  1  0
 19 25  1  0
  4 26  1  0
 20 26  2  0
 27  5  1  1
 21 27  1  0
 28  6  1  1
 14 29  1  0
 29 20  1  1
 22 29  1  0
 30 10  1  1
 18 30  1  0
 15 31  1  0
 32 13  1  1
 23 33  1  0
 28 33  1  0
 23 34  1  0
 30 34  1  0
 22 35  1  0
 31 35  1  0
 19 36  1  0
 21 37  1  0
 38 26  1  1
 28 38  1  0
 36 39  1  0
 37 39  1  0
 40 41  1  0
 32 42  1  0
 27 43  1  0
 40 43  1  0
 31 44  1  1
 16 45  1  0
 32 45  1  0
 41 45  1  0
 33 46  1  1
 34 47  2  0
 40 48  2  0
 41 49  2  0
 42 50  2  0
 43 51  1  1
  7 52  1  0
 35 52  1  1
  8 53  1  0
 36 53  1  1
  9 54  1  0
 37 54  1  1
 38 55  1  0
 42 55  1  0
 39 56  1  1
 43 56  1  0
M  END
> <Source_Id>
D05480

> <Synonyms>
Pimecrolimus (JAN/USAN/INN)
 Elidel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimecrolimus (JAN/USAN/INN)

> <Canonical_Smiles>
CC[C@H]1\C=C(/C)\C[C@@H](C)C[C@@H](OC)[C@@H]2O[C@](O)([C@@H](C)C[C@H]2OC)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H]([C@@H](C)[C@H](O)CC1=O)\C(=C\[C@H]4CC[C@@H](Cl)[C@H](C4)OC)\C

> <MMDid>
34226

> <Molecular_Formula>
C43H68ClNO11

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.44809171

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
  9 16  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
 10 18  1  0
 11 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D05481

> <Synonyms>
Pimetine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimetine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CN(C)CCN1CCC(Cc2ccccc2)CC1

> <MMDid>
34227

> <Molecular_Formula>
C16H28Cl2N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.16295342

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  6  8  2  0
  1 10  1  0
  5 11  1  0
  6 11  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
 10 13  1  0
  9 14  3  0
  7 15  1  0
  8 15  1  0
  9 16  1  0
 12 16  2  0
 10 17  1  0
 12 17  1  0
 11 18  2  0
 12 18  1  0
M  END
> <Source_Id>
D05482

> <Synonyms>
Pinacidil (USAN)
 Pinacidil hydrate
 Pindac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pinacidil (USAN)

> <Canonical_Smiles>
O.CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C

> <MMDid>
34228

> <Molecular_Formula>
C13H21N5O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.17461

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
  4 10  1  0
  5 13  2  0
 12 13  1  0
  8 14  1  0
 11 14  2  0
 11 15  1  0
  6 16  2  0
 13 16  1  0
  9 17  1  0
 15 17  2  0
  7 18  1  0
 10 20  1  0
 14 21  1  0
 18 22  2  0
 19 23  2  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 19 24  1  0
 18 25  1  0
 19 26  1  0
 16 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D05483

> <Synonyms>
Pinadoline (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pinadoline (USAN)

> <Canonical_Smiles>
OC(=NN=C(O)N1Cc2ccccc2Oc3ccc(Cl)cc13)CCCCCl

> <MMDid>
34229

> <Molecular_Formula>
C19H19Cl2N3O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.08034742

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  7  1  0
  3  8  1  0
  6  9  2  0
  6 10  1  0
  4 11  1  0
  5 12  1  0
 13 14  1  0
 15 16  1  0
  7 17  2  0
  8 18  2  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 10 22  2  0
 20 22  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 17 24  1  0
 20 24  1  0
 21 24  1  0
 21 25  2  0
 14 26  1  0
 15 26  1  0
 16 27  1  0
 21 27  1  0
 18 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D05484

> <Synonyms>
Pipazethate (USAN)
 Pipazetate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipazethate (USAN)

> <Canonical_Smiles>
O=C(OCCOCCN1CCCCC1)N2c3ccccc3Sc4cccnc24

> <MMDid>
34230

> <Molecular_Formula>
C21H25N3O3S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.161663

$$$$

  SciTegic01210910592D

 38 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  1 15  1  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
 15 18  2  0
 16 18  1  0
  2 19  1  0
  3 19  1  0
  9 19  1  0
 10 20  1  0
 11 20  1  0
 12 20  1  0
 13 21  1  0
 14 21  1  0
 17 21  1  0
 15 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D05485

> <Synonyms>
Piperamide maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperamide maleate (USAN)

> <Canonical_Smiles>
CN(C)CCCN1CCN(CC1)c2ccc(cc2)N=C(C)O.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O

> <MMDid>
34231

> <Molecular_Formula>
C25H36N4O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.248231

$$$$

  SciTegic01210910592D

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 21 22  1  0
 23 24  1  0
 21 25  1  0
 23 25  1  0
 22 26  1  0
 24 26  1  0
M  CHG  3  14  -1  16  -1  27   2
M  END
> <Source_Id>
D05486

> <Synonyms>
Piperazine edetate calcium (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piperazine edetate calcium (USAN/INN)

> <Canonical_Smiles>
[Ca+2].OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O.C1CNCCN1

> <MMDid>
34232

> <Molecular_Formula>
C14H24CaN4O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.1220072

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 13  1  0
 11 13  1  0
  7 14  1  0
  8 14  1  0
 12 14  1  0
 11 15  2  0
 12 16  2  0
  9 21  1  0
 10 22  1  0
  1 23  1  0
 17 23  2  0
 18 23  2  0
 21 23  1  0
  2 24  1  0
 19 24  2  0
 20 24  2  0
 22 24  1  0
M  END
> <Source_Id>
D05487

> <Synonyms>
Piposulfan (USAN/INN)
 Ancyte (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piposulfan (USAN/INN)

> <Canonical_Smiles>
CS(=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCOS(=O)(=O)C

> <MMDid>
34233

> <Molecular_Formula>
C12H22N2O8S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.08176

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 20 25  1  0
 21 25  1  0
 20 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D05488

> <Synonyms>
Pipoxolan hydrochloride (USAN)
 Rowapraxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipoxolan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C1OC(CCN2CCCCC2)OC1(c3ccccc3)c4ccccc4

> <MMDid>
34234

> <Molecular_Formula>
C22H26ClNO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.16012171

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
  8 15  1  0
  9 15  1  0
 14 15  1  0
  3 16  1  0
 11 16  1  0
 13 16  1  0
 12 17  2  0
 13 18  2  0
  4 19  1  0
 12 19  1  0
 11 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D05489

> <Synonyms>
Piprozolin (USAN/INN)
 Probkin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piprozolin (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)\C=C/1\SC(N2CCCCC2)C(=O)N1CC

> <MMDid>
34235

> <Molecular_Formula>
C14H22N2O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.135114

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  1  0
  6  8  1  0
  1 13  1  0
  2 13  1  0
 11 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
 14 18  1  0
 12 20  2  0
 15 20  1  0
 12 21  1  0
 18 21  2  0
  5 22  1  0
  6 22  1  0
 18 22  1  0
  7 23  1  0
  8 23  1  0
 19 23  1  0
 19 24  2  0
  3 25  1  0
 16 25  1  0
  4 26  1  0
 17 26  1  0
 11 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D05490

> <Synonyms>
Piquizil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piquizil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)C)c2cc1OC

> <MMDid>
34236

> <Molecular_Formula>
C19H27ClN4O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.17208371

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  9 10  1  0
  8 11  1  0
  6 13  2  0
 12 13  1  0
  7 14  2  0
 13 14  1  0
  8 15  1  0
 14 15  1  0
 12 16  1  0
 15 16  2  0
  1 17  1  0
  9 17  1  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
 11 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D05491

> <Synonyms>
Pirandamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirandamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN(C)CCC1(C)OCCC2=C1Cc3ccccc23

> <MMDid>
34237

> <Molecular_Formula>
C17H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.15464171

$$$$

  SciTegic01210910592D

 48 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  5  9  2  0
  7 10  1  0
  8 11  2  0
  5 12  1  0
  6 13  2  0
 12 13  1  0
 11 14  1  0
  9 15  1  0
 14 16  1  0
 10 17  1  0
  1 22  1  0
  2 22  1  0
 18 22  1  0
 19 23  2  0
  6 24  1  0
  9 24  1  0
 10 25  1  0
 16 25  2  0
 11 26  1  0
 19 26  1  0
 15 27  2  0
 14 28  2  0
 20 29  2  0
  7 30  1  0
 17 30  1  0
 20 30  1  0
  3 31  1  0
 21 31  1  0
 27 31  1  0
  4 32  1  0
 21 32  1  0
 12 33  2  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  2  0
 18 38  2  0
 18 39  1  0
 20 40  1  0
 21 41  2  0
 22 44  1  0
 28 44  1  0
  8 45  1  0
 19 45  1  0
 29 46  1  0
 32 46  1  0
 42 46  2  0
 43 46  2  0
M  CHG  4  34  -1  35  -1  47   1  48   1
M  END
> <Source_Id>
D05492

> <Synonyms>
Pirazmonam sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirazmonam sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CC(C)(O\N=C(\C(=NC1CN(C(=NS(=O)(=O)N2CCN(N=C([O-])C3=CC(=O)C(=CN3)[O-])C2=O)O)C1=O)O)/C4=CSC(=N)N4)C(=O)O

> <MMDid>
34238

> <Molecular_Formula>
C22H22N10Na2O12S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.065552

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 10 15  2  0
 11 15  1  0
  9 16  1  0
 15 16  1  0
  9 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  2  0
 10 21  1  0
 14 21  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
M  END
> <Source_Id>
D05493

> <Synonyms>
Pirazolac (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirazolac (USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1nn(cc1c2ccc(Cl)cc2)c3ccc(F)cc3

> <MMDid>
34239

> <Molecular_Formula>
C17H12ClFN2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.05713391

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  1
  1 24  1  0
  2 24  1  0
 18 24  1  0
 19 25  1  0
 10 26  2  0
 11 26  1  0
 12 27  1  0
 19 27  2  0
 15 28  2  0
 16 28  1  1
 17 29  1  1
 20 29  2  0
 18 30  1  0
 21 30  1  0
 22 30  1  0
 15 31  1  0
 20 32  1  0
 21 33  2  0
 23 34  2  0
 23 35  1  0
 22 36  1  1
 24 36  1  0
M  CHG  2  31  -1  37   1
M  END
> <Source_Id>
D05494

> <Synonyms>
Pirbenicillin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirbenicillin sodium (USAN)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C([O-])CN=C(N)c3ccncc3)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
34240

> <Molecular_Formula>
C24H25N6NaO5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.150485

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  3 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
  1 16  1  0
  5 17  2  0
  6 17  1  0
  9 18  1  0
 10 18  1  0
  7 19  2  0
  8 19  1  0
 11 20  1  0
 16 20  2  0
  4 21  1  0
 17 22  1  0
 18 22  1  0
 20 23  1  0
 19 24  1  0
 16 25  1  0
 21 25  2  0
 13 26  1  0
 14 26  1  0
 15 26  1  0
 12 27  1  0
 21 27  1  0
 23 27  1  0
 22 28  2  0
 23 29  2  0
M  END
> <Source_Id>
D05495

> <Synonyms>
Pirenperone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirenperone (USAN/INN)

> <Canonical_Smiles>
CC1=C(CCN2CCC(CC2)C(=O)c3ccc(F)cc3)C(=O)N4C=CC=CC4=N1

> <MMDid>
34241

> <Molecular_Formula>
C23H24FN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.1852552

$$$$

  SciTegic01210910592D

 51 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  2  0
 13 15  1  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
  3 18  2  0
  4 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 17 22  1  0
 18 23  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  1
  1 32  1  0
  2 32  1  0
 25 32  1  0
 22 33  2  0
 26 33  1  0
 23 34  1  1
 27 34  2  0
 24 35  1  1
 28 35  2  0
 13 36  1  0
 14 36  1  0
 25 37  1  0
 29 37  1  0
 30 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
 29 44  2  0
 31 45  2  0
 31 46  1  0
 30 49  1  1
 32 49  1  0
 20 50  1  0
 36 50  1  0
 47 50  2  0
 48 50  2  0
M  CHG  2  40  -1  51   1
M  END
> <Source_Id>
D05496

> <Synonyms>
Piridicillin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piridicillin sodium (USAN)

> <Canonical_Smiles>
[Na+].CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C(O)c3ccc(nc3O)c4ccc(cc4)S(=O)(=O)N(CCO)CCO)c5ccc([O-])cc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
34242

> <Molecular_Formula>
C32H34N5NaO11S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.159397

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  6  8  1  0
  7 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  CHG  2   9  -1  17   1
M  END
> <Source_Id>
D05497

> <Synonyms>
Piridronate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piridronate sodium (USAN)

> <Canonical_Smiles>
[Na+].OP(=O)(O)C(Cc1ccccn1)P(=O)(O)[O-]

> <MMDid>
34243

> <Molecular_Formula>
C7H10NNaO6P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.988108

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  5 13  1  0
  9 14  1  0
 15 16  2  0
 10 19  2  0
 11 19  1  0
 12 20  1  0
 17 20  2  0
 13 21  1  0
 15 21  1  0
 22 16  1  1
 17 23  1  0
 22 23  1  0
 18 24  1  0
 23 24  2  0
 18 25  1  0
 22 25  1  0
 14 26  1  0
 19 27  1  0
 20 27  1  0
 24 27  1  0
 21 28  1  1
 25 29  1  1
 26 30  2  0
 26 31  1  0
M  END
> <Source_Id>
D05498

> <Synonyms>
Piriprost (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piriprost (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)Cc2c1cc(CCCCC(=O)O)n2c3ccccc3

> <MMDid>
34244

> <Molecular_Formula>
C26H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.256609

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  5 13  1  0
  9 14  1  0
 15 16  2  0
 10 19  2  0
 11 19  1  0
 12 20  1  0
 17 20  2  0
 13 21  1  0
 15 21  1  0
 22 16  1  1
 17 23  1  0
 22 23  1  0
 18 24  1  0
 23 24  2  0
 18 25  1  0
 22 25  1  0
 14 26  1  0
 19 27  1  0
 20 27  1  0
 24 27  1  0
 21 28  1  1
 25 29  1  1
 26 30  2  0
 26 31  1  0
M  CHG  2  31  -1  32   1
M  END
> <Source_Id>
D05499

> <Synonyms>
Piriprost potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piriprost potassium (USAN)

> <Canonical_Smiles>
[K+].CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)Cc2c1cc(CCCCC(=O)[O-])n2c3ccccc3

> <MMDid>
34245

> <Molecular_Formula>
C26H34KNO4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.2124909

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  1  9  1  0
  6  9  2  0
  7 10  1  0
  8 10  2  0
  6 11  1  0
  7 11  1  0
  4 12  2  0
  8 12  1  0
  5 13  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 15 18  1  0
 17 19  2  0
 11 20  2  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 16 22  2  0
 17 22  1  0
  2 23  1  0
 12 23  1  0
  3 24  1  0
 13 24  1  0
 25 26  1  0
 25 27  1  0
 26 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D05500

> <Synonyms>
Piritrexim isethionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piritrexim isethionate (USAN)

> <Canonical_Smiles>
COc1ccc(OC)c(CC2=NC3=NC(=N)NC(=C3C(=C2)C)N)c1.OCCS(=O)(=O)O

> <MMDid>
34246

> <Molecular_Formula>
C19H25N5O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.152556

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  8  2  1  1
  9  4  1  1
  5  9  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 13 15  1  0
 10 16  1  1
 14 17  1  0
  8 18  1  0
  6 19  1  0
 10 19  1  0
 11 20  1  1
 16 20  2  0
 12 21  1  1
 13 22  1  1
 14 23  1  1
 16 24  1  0
 15 25  1  1
 17 25  1  0
  3 26  1  0
 17 26  1  1
M  END
> <Source_Id>
D05501

> <Synonyms>
Pirlimycin hydrochloride hydrate (JAN)
 Pirlimycin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirlimycin hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.CC[C@H]1CCN[C@H](C1)C(=N[C@@H]([C@@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
34247

> <Molecular_Formula>
C17H34Cl2N2O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.15146442

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  4  7  2  0
  3  8  1  0
  5 11  1  0
  6 11  2  0
  7 12  1  0
  9 12  2  0
  8 13  1  0
  9 14  1  0
 10 14  2  0
 10 15  1  0
 11 15  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
M  END
> <Source_Id>
D05502

> <Synonyms>
Pirmagrel (USAN/INN)
 CGS 13080

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirmagrel (USAN/INN)

> <Canonical_Smiles>
OC(=O)CCCCCc1cccc2cncn12

> <MMDid>
34248

> <Molecular_Formula>
C13H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.121178

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  1 11  1  0
  6 11  1  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
 10 12  1  0
  3 13  1  0
  8 14  1  0
  7 15  1  0
 14 15  2  0
  9 16  1  0
 10 17  2  0
 14 18  1  0
 16 18  2  0
 17 18  1  0
  4 19  1  0
  5 19  1  0
 15 19  1  0
 13 20  2  0
 13 21  1  0
 16 21  1  0
 17 22  1  0
 19 22  1  0
M  END
> <Source_Id>
D05503

> <Synonyms>
Pirnabine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirnabine (USAN)

> <Canonical_Smiles>
CC1CCC2=C(C1)c3c(OC(=O)C)cc(C)cc3OC2(C)C

> <MMDid>
34249

> <Molecular_Formula>
C19H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.172545

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  6 10  1  0
  8 10  2  0
  2 11  1  0
  7 11  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
  3 14  1  0
  4 14  1  0
  5 14  1  0
  9 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  2  0
 15 17  1  0
M  END
> <Source_Id>
D05504

> <Synonyms>
Piroctone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroctone (USAN/INN)

> <Canonical_Smiles>
CC(CC1=CC(=CC(=O)N1O)C)CC(C)(C)C

> <MMDid>
34250

> <Molecular_Formula>
C14H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.172879

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  6 10  1  0
  8 10  2  0
  2 11  1  0
  7 11  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
  3 14  1  0
  4 14  1  0
  5 14  1  0
  9 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  2  0
 15 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
M  END
> <Source_Id>
D05505

> <Synonyms>
Piroctone olamine (USAN)
 Octopirox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroctone olamine (USAN)

> <Canonical_Smiles>
CC(CC1=CC(=CC(=O)N1O)C)CC(C)(C)C.NCCO

> <MMDid>
34251

> <Molecular_Formula>
C16H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.225643

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  2 16  1  0
  4 16  1  0
 10 17  1  0
 11 17  1  0
 12 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  1  0
 18 21  1  0
 16 22  2  0
 20 23  2  0
 22 23  1  0
 13 24  1  0
 14 24  1  0
 20 24  1  0
 21 25  2  0
  3 26  1  0
 21 26  1  0
 15 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D05506

> <Synonyms>
Pirodavir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirodavir (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1

> <MMDid>
34252

> <Molecular_Formula>
C21H27N3O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.205242

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  4  9  2  0
  7 10  1  0
  7 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 14 17  1  0
 16 17  2  0
 15 18  2  0
 16 18  1  0
  1 19  1  0
 11 19  1  0
 15 19  1  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 21 25  1  1
 22 26  1  1
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
M  END
> <Source_Id>
D05507

> <Synonyms>
Pirogliride tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirogliride tartrate (USAN)

> <Canonical_Smiles>
CN1CCC/C/1=N\C(=N\c2ccccc2)\N3CCCC3.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
34253

> <Molecular_Formula>
C20H28N4O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.200886

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  8  2  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  8 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
  9 13  2  0
  9 15  1  0
 14 16  1  0
 10 17  2  0
 13 17  1  0
 13 18  1  0
 14 18  2  0
 14 19  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
  2 22  1  0
 11 22  1  0
  3 23  1  0
 12 23  1  0
  4 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D05508

> <Synonyms>
Pirolate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirolate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)c1nc(O)c2cc3cc(OC)c(OC)cc3nc2n1

> <MMDid>
34254

> <Molecular_Formula>
C16H15N3O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.101172

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  7 14  1  0
 13 15  1  0
 16 17  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  1  0
 18 21  1  0
 13 23  1  0
 19 23  1  0
 20 23  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 16 25  1  0
 18 25  1  0
 14 26  1  0
 17 26  1  0
 21 26  1  0
 22 27  1  0
M  END
> <Source_Id>
D05509

> <Synonyms>
Pirolazamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirolazamide (USAN/INN)

> <Canonical_Smiles>
OC(=N)C(CCN1CCN2CCCC2C1)(c3ccccc3)c4ccccc4

> <MMDid>
34255

> <Molecular_Formula>
C23H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.231062

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  8 10  1  0
  9 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 12 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  2  0
 15 19  2  0
 18 19  1  0
 17 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
  6 22  1  0
  8 23  1  0
  9 23  1  0
  7 24  1  0
 12 24  1  0
 20 25  2  0
 10 26  1  0
 13 26  1  0
 25 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 21 30  2  0
M  END
> <Source_Id>
D05510

> <Synonyms>
Piroxantrone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroxantrone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.NCCCNc1ccc2c3c(nn2CCNCCO)c4c(O)ccc(O)c4C(=O)c13

> <MMDid>
34256

> <Molecular_Formula>
C21H27Cl2N5O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.14401042

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 14 15  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 14 17  1  0
 11 18  2  0
 12 19  2  0
 18 19  1  0
 13 20  2  0
 15 21  1  0
 18 23  1  0
 22 23  2  0
 22 24  1  0
 16 25  2  0
 20 25  1  0
 20 26  1  0
 24 26  2  0
  1 27  1  0
 22 27  1  0
 21 28  2  0
 24 29  1  0
 21 32  1  0
 23 32  1  0
 19 33  1  0
 27 33  1  0
 30 33  2  0
 31 33  2  0
M  END
> <Source_Id>
D05512

> <Synonyms>
Piroxicam cinnamate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroxicam cinnamate (USAN)

> <Canonical_Smiles>
CN1C(=C(OC(=O)\C=C\c2ccccc2)c3ccccc3S1(=O)=O)C(=Nc4ccccn4)O

> <MMDid>
34257

> <Molecular_Formula>
C24H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.104543

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  2  0
 10 14  1  0
 13 14  2  0
 13 15  1  0
  9 16  2  0
 12 16  1  0
 12 17  1  0
 15 17  2  0
  1 18  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 11 23  1  0
 18 23  1  0
 21 23  2  0
 22 23  2  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
M  END
> <Source_Id>
D05513

> <Synonyms>
Piroxicam olamine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroxicam olamine (USAN)

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=Nc3ccccn3)O.NCCO

> <MMDid>
34258

> <Molecular_Formula>
C17H20N4O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.115442

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  7 10  1  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
 11 13  2  0
  9 14  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
M  END
> <Source_Id>
D05514

> <Synonyms>
Piroximone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piroximone (USAN)

> <Canonical_Smiles>
CCc1nc(O)[nH]c1C(=O)c2ccncc2

> <MMDid>
34259

> <Molecular_Formula>
C11H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.085127

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  1  9  1  0
  4 10  1  0
  8 10  2  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
 11 12  2  0
  9 13  1  0
 11 14  1  0
  6 15  1  0
  7 15  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
M  END
> <Source_Id>
D05515

> <Synonyms>
Pirprofen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirprofen (USAN/INN)

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1

> <MMDid>
34260

> <Molecular_Formula>
C13H14ClNO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.07130671

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  7  1  0
  3  8  2  0
  4  9  2  0
  8  9  1  0
  5 10  2  0
  8 10  1  0
  9 12  1  0
 11 12  2  0
  7 13  2  0
 10 14  1  0
 11 14  1  0
 13 14  1  0
  6 15  1  0
 11 16  1  0
M  END
> <Source_Id>
D05516

> <Synonyms>
Pirquinozol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirquinozol (USAN/INN)

> <Canonical_Smiles>
OCc1cc2c3ccccc3nc(O)n2n1

> <MMDid>
34261

> <Molecular_Formula>
C11H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.069477

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 12  1  1  1
  5 12  1  0
 13  2  1  1
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 16 18  2  0
 17 18  1  0
 11 20  2  0
 19 20  2  0
 12 21  1  0
 13 21  1  0
 20 21  1  0
 17 22  2  0
  3 23  1  0
 15 23  1  0
 16 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D05517

> <Synonyms>
Pirsidomine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirsidomine (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)N=C2ON=N(=C2)N3[C@H](C)CCC[C@@H]3C

> <MMDid>
34262

> <Molecular_Formula>
C17H22N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.169191

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 15 21  1  0
 16 21  1  0
 17 22  1  0
 21 22  2  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D05518

> <Synonyms>
Pirtenidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirtenidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCN=C1C=CN(CCCCCCCC)C=C1

> <MMDid>
34263

> <Molecular_Formula>
C21H39ClN2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.28017571

$$$$

  SciTegic01210910592D

 61 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 41  2  0
 39 41  1  0
 41 42  1  0
 42 45  1  0
 43 46  1  0
 43 47  1  0
 44 48  1  1
 30 50  1  0
 31 50  1  0
 32 50  1  0
 49 50  1  0
 33 51  1  0
 34 51  1  0
 44 51  1  0
 42 52  1  1
 43 53  1  1
 45 53  2  0
 44 54  1  0
 46 54  1  0
 47 54  1  0
 45 55  1  0
 46 56  2  0
 48 57  2  0
 49 58  2  0
 40 59  1  0
 48 59  1  0
 40 60  1  0
 49 60  1  0
 47 61  1  1
 51 61  1  0
M  END
> <Source_Id>
D05520

> <Synonyms>
Pivampicillin pamoate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pivampicillin pamoate (USAN)

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O.OC(=O)c4cc5ccccc5c(Cc6c(O)c(cc7ccccc67)C(=O)O)c4O

> <MMDid>
34264

> <Molecular_Formula>
C45H45N3O12S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.272398

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  1 21  1  0
  2 21  1  0
  3 21  1  0
 20 21  1  0
  4 22  1  0
  5 22  1  0
 15 22  1  0
 13 23  1  1
 14 24  1  1
 16 24  2  0
 15 25  1  0
 17 25  1  0
 18 25  1  0
 16 26  1  0
 17 27  2  0
 19 28  2  0
 20 29  2  0
 11 30  1  0
 19 30  1  0
 11 31  1  0
 20 31  1  0
 18 32  1  1
 22 32  1  0
 33 35  1  0
 34 36  1  0
 37 39  1  0
 38 40  2  0
 35 41  1  0
 36 42  1  0
 37 43  2  0
 38 43  1  0
 39 44  2  0
 40 44  1  0
 43 45  1  0
 41 46  1  0
 42 46  1  0
 45 47  1  0
 45 48  2  0
 44 51  1  0
 46 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D05521

> <Synonyms>
Pivampicillin probenate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pivampicillin probenate (USAN)

> <Canonical_Smiles>
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O.CC(C)(C)C(=O)OCOC(=O)[C@H]2N3[C@@H](SC2(C)C)[C@@H](N=C(O)[C@@H](N)c4ccccc4)C3=O

> <MMDid>
34265

> <Molecular_Formula>
C35H48N4O10S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.281188

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  3 10  2  0
  9 11  2  0
 10 11  1  0
  1 12  1  0
  2 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
 10 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  2  0
  9 20  1  0
  7 21  1  0
 12 21  1  0
  8 22  1  0
 13 22  1  0
 16 23  2  0
 17 24  2  0
M  END
> <Source_Id>
D05522

> <Synonyms>
Pixantrone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pixantrone (USAN/INN)

> <Canonical_Smiles>
NCCNc1ccc(NCCN)c2C(=O)c3cnccc3C(=O)c12

> <MMDid>
34266

> <Molecular_Formula>
C17H19N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.153875

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
  4 14  2  0
  6 14  1  0
  8 15  1  0
  9 15  1  0
  5 16  2  0
 14 16  1  0
 10 17  1  0
  7 18  1  0
 17 18  2  0
 15 19  2  0
 16 19  1  0
 17 19  1  0
  1 20  1  0
 11 20  1  0
 12 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D05523

> <Synonyms>
Pizotyline (USAN)
 Pizotifen (INN)
 Sandomigran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pizotyline (USAN)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3CCc4sccc24)CC1

> <MMDid>
34267

> <Molecular_Formula>
C19H21NS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.13947

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  1 10  1  0
  7 10  1  0
  2 11  1  0
  8 11  2  0
  3 12  1  0
  9 12  1  0
  7 13  2  0
  8 13  1  0
  5 14  1  0
  9 14  2  0
 10 15  2  0
 11 15  1  0
 13 16  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 17 22  2  0
 12 23  2  0
 16 24  2  0
  6 25  1  0
 15 25  1  0
 14 26  1  0
 23 26  1  0
 17 27  1  0
 24 27  1  0
M  END
> <Source_Id>
D05528
DB05105

> <Synonyms>
Pleconaril (USAN/INN)
Pleconaril

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Pleconaril (USAN/INN)

> <Canonical_Smiles>
Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1

> <MMDid>
34268

> <Molecular_Formula>
C18H18F3N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.1300266

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
 13  8  1  1
  6 14  1  0
  7 15  1  0
 14 15  2  0
  4 16  1  0
  5 17  2  0
 18 10  1  1
 11 18  1  0
 13 19  1  0
 18 19  1  0
 12 20  1  0
 13 20  1  0
 16 21  2  0
 17 21  1  0
 19 22  1  1
 20 23  1  1
 22 24  2  0
  1 25  1  0
 16 25  1  0
  2 26  1  0
 17 26  1  0
  3 27  1  0
 21 27  1  0
  8 28  1  0
 22 28  1  0
  9 29  1  0
 14 29  1  0
  9 30  1  0
 15 30  1  0
M  END
> <Source_Id>
D05529

> <Synonyms>
Podofilox (USAN)
 Podophyllotoxin (BAN)
 Condylox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Podofilox (USAN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)[C@@H]2[C@H]3[C@@H](COC3=O)[C@H](O)c4cc5OCOc5cc24

> <MMDid>
34269

> <Molecular_Formula>
C22H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13147

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  1  0
 16 19  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 19 22  1  0
 20 23  2  0
 21 24  1  0
 16 25  1  0
 20 25  1  0
 26 30  1  0
 27 31  1  0
 28 31  2  0
 29 31  2  0
 30 31  1  0
M  CHG  2  22   1  27  -1
M  END
> <Source_Id>
D05535

> <Synonyms>
Poldine methylsulfate (USAN)
 Poldine metilsulfate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Poldine methylsulfate (USAN)

> <Canonical_Smiles>
COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
34270

> <Molecular_Formula>
C22H29NO7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.166475

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  1 11  1  0
  2 12  2  0
  3 12  1  0
  4 13  2  0
  5 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  2  0
 10 22  1  0
 14 22  1  0
 11 23  1  0
 15 23  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 32 35  1  0
 33 36  2  0
 33 37  1  0
M  END
> <Source_Id>
D05537

> <Synonyms>
Polifeprosan 20 (USAN)
 Polifeprosan

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Polifeprosan 20 (USAN)

> <Canonical_Smiles>
OC(=O)CCCCCCCCC(=O)O.OC(=O)c1ccc(OCCCOc2ccc(cc2)C(=O)O)cc1

> <MMDid>
34271

> <Molecular_Formula>
C27H34O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.2152

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  2  0
  8 14  2  0
  7 15  1  0
  8 16  1  0
  9 23  2  0
 10 23  1  0
 19 23  1  0
 11 24  2  0
 12 24  1  0
 20 24  1  0
 13 25  1  0
 17 25  2  0
 21 25  1  0
 14 26  1  0
 18 26  2  0
 22 26  1  0
 15 27  2  0
 17 27  1  0
 16 28  2  0
 18 28  1  0
 29 19  1  1
 30 20  1  1
 29 31  1  0
 30 32  1  0
 31 32  1  0
 27 34  1  0
 28 35  1  0
 21 36  1  0
 29 36  1  0
 33 36  1  0
 22 37  1  0
 30 37  1  0
 33 37  1  0
 31 38  1  1
 32 39  1  1
 33 40  2  0
M  END
> <Source_Id>
D05538

> <Synonyms>
Mozenavir (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mozenavir (INN)

> <Canonical_Smiles>
Nc1cccc(CN2[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1

> <MMDid>
34272

> <Molecular_Formula>
C33H36N4O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.278741

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  6  7  2  0
  5  8  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
  9 15  1  0
 12 15  1  0
 10 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D05540
D06519

> <Synonyms>
Poliglecaprone 25 (USAN)
 Poliglecaprone (INN)
Poliglecaprone 90 (USAN)
 Poliglecaprone (INN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Poliglecaprone 25 (USAN)

> <Canonical_Smiles>
O=C1CCCCCO1.O=C2COC(=O)CO2

> <MMDid>
34273

> <Molecular_Formula>
C10H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.07904

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  6  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6 10  1  0
  5 11  1  0
  7 11  1  0
M  END
> <Source_Id>
D05547

> <Synonyms>
Poloxalene (USP/INN)
 Therabloat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Poloxalene (USP/INN)

> <Canonical_Smiles>
CC(COCCO)OCCO

> <MMDid>
34274

> <Molecular_Formula>
C7H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.10486

$$$$

  SciTegic01210910592D

  9 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
  1  5  1  0
  3  5  1  0
  2  6  1  0
  4  6  1  0
  7  8  1  0
  7  9  1  0
  8  9  1  0
M  END
> <Source_Id>
D05553

> <Synonyms>
Polyethadene (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Polyethadene (USAN)

> <Canonical_Smiles>
C1CN1.C2OC2C3CO3

> <MMDid>
34275

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  5  1  0
M  END
> <Source_Id>
D05554
DB02806

> <Synonyms>
Polyethylene glycol monomethyl ester (NF)
 Carbowax sentry methoxypolyethylene glycol (TN)
2-Methoxyethanol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Polyethylene glycol monomethyl ester (NF)

> <Canonical_Smiles>
COCCO

> <MMDid>
34276

> <Molecular_Formula>
C3H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.05243

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  3  9  1  0
  6  9  1  0
  4 10  1  0
  5 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D05556
D06487

> <Synonyms>
Polyglactin 370 (USAN)
 Polyglactin
Polyglactin 910 (USAN)
 Polyglactin
 Vicryl (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Polyglactin 370 (USAN)

> <Canonical_Smiles>
CC1OC(=O)C(C)OC1=O.O=C2COC(=O)CO2

> <MMDid>
34277

> <Molecular_Formula>
C10H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.05322

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  1  7  1  0
  4  7  1  0
  2  8  1  0
  3  8  1  0
  9 10  1  0
  9 11  1  0
 12 13  2  0
 10 14  1  0
 12 14  1  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D05558

> <Synonyms>
Polyglyconate (USAN)
 Maxon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Polyglyconate (USAN)

> <Canonical_Smiles>
O=C1COC(=O)CO1.O=C2OCCCO2

> <MMDid>
34278

> <Molecular_Formula>
C8H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.042655

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  5  1  1
  8  4  1  1
  7  9  1  0
  6 10  2  0
  9 11  2  0
  6 12  1  0
 11 12  1  0
  9 13  1  0
 10 13  1  0
  8 14  1  0
  7 16  1  0
 14 16  1  0
 10 17  1  0
 15 18  2  0
  2 19  1  0
  8 19  1  0
 14 19  1  1
  4 20  1  0
 11 20  1  0
 16 20  1  0
 12 21  2  0
 13 22  2  0
 15 23  1  0
  3 24  1  0
 16 24  1  1
  5 25  1  0
 15 25  1  0
M  END
> <Source_Id>
D05572

> <Synonyms>
Porfiromycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Porfiromycin (USAN/INN)

> <Canonical_Smiles>
CO[C@@]12[C@@H](COC(=N)O)C3=C(N1C[C@@H]4[C@H]2N4C)C(=O)C(=C(N)C3=O)C

> <MMDid>
34279

> <Molecular_Formula>
C16H20N4O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.143371

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  7  1  0
  6  7  1  0
  4  8  1  0
  6  9  1  0
  8  9  2  0
 10 11  2  0
  5 12  1  0
  7 12  1  1
  8 13  1  0
 10 13  1  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
D05575

> <Synonyms>
Pramipexole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pramipexole (USAN/INN)

> <Canonical_Smiles>
CCCN[C@@H]1CCC2=C(C1)SC(=N)N2

> <MMDid>
34280

> <Molecular_Formula>
C10H17N3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.114318

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  CHG  2   9  -1  10   1
M  END
> <Source_Id>
D05576

> <Synonyms>
Potassium benzoate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium benzoate (NF)

> <Canonical_Smiles>
[K+].[O-]C(=O)c1ccccc1

> <MMDid>
34281

> <Molecular_Formula>
C7H5KO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.9926619

$$$$

  SciTegic01210910592D

 17 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  6   8  -1  10  -1  12  -1  14   1  15   1  16   1
M  END
> <Source_Id>
D05578

> <Synonyms>
Potassium citrate (USAN)
 Urocit-K (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium citrate (USAN)

> <Canonical_Smiles>
O.[K+].[K+].[K+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
34282

> <Molecular_Formula>
C6H7K3O8

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
3

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.9052157

$$$$

  SciTegic01210910592D

 19 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Al  0  1
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
M  CHG  6  11  -1  13  -1  14   3  15   1  16  -1  17  -1
M  END
> <Source_Id>
D05579

> <Synonyms>
Potassium glucaldrate (USAN/INN)
 Aciquel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium glucaldrate (USAN/INN)

> <Canonical_Smiles>
O.O.[OH-].[OH-].[Al+3].[K+].OCC(O)C(O)C(O)C([O-])C(=O)[O-]

> <MMDid>
34283

> <Molecular_Formula>
C6H16AlKO11

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.01451034

$$$$

  SciTegic01210910592D

  9  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  8  1  0
  4  8  2  0
  5  9  1  0
  6  9  2  0
  7  9  2  0
  8  9  1  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <Source_Id>
D05581

> <Synonyms>
Potassium metabisulfite (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium metabisulfite (NF)

> <Canonical_Smiles>
[K+].[K+].[O-]S(=O)S(=O)(=O)[O-]

> <MMDid>
34284

> <Molecular_Formula>
K2O5S2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
2

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.8461308

$$$$

  SciTegic01210910592D

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  2   1   1   2  -1
M  END
> <Source_Id>
D05582

> <Synonyms>
Potassium metaphosphate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium metaphosphate (NF)

> <Canonical_Smiles>
[K+].[O-]P(=O)=O

> <MMDid>
34285

> <Molecular_Formula>
KO3P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.9222139

$$$$

  SciTegic01210910592D

 16  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  1
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
M  CHG  4   8  -1  10  -1  11   1  12   1
M  END
> <Source_Id>
D05583

> <Synonyms>
Potassium sodium tartrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium sodium tartrate (USP)

> <Canonical_Smiles>
O.O.O.O.[Na+].[K+].O[C@@H]([C@H](O)C(=O)[O-])C(=O)[O-]

> <MMDid>
34286

> <Molecular_Formula>
C4H12KNaO10

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.9965269

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 12  2  0
  5 12  1  0
  8 13  1  0
  9 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 11 17  1  0
 13 18  1  1
  9 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D05587

> <Synonyms>
Practolol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Practolol (USAN)

> <Canonical_Smiles>
CC(C)NC[C@@H](O)COc1ccc(cc1)N=C(C)O

> <MMDid>
34287

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  2 12  1  0
  8 12  2  0
  3 13  2  0
  8 13  1  0
  4 14  1  0
 14 12  1  1
 15 16  2  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
  9 20  2  0
 16 20  1  0
  9 21  1  0
 17 21  2  0
 10 22  2  0
 15 22  1  0
  5 23  1  0
 10 23  1  0
 17 23  1  0
  7 25  1  0
 11 25  1  0
  6 26  1  0
 14 27  1  0
 28 11  1  1
 24 28  2  0
 26 28  1  0
 27 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D05588

> <Synonyms>
Pradefovir mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pradefovir mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]3(=O)OCC[C@@H](O3)c4cccc(Cl)c4

> <MMDid>
34288

> <Molecular_Formula>
C18H23ClN5O7PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.07443571

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  3 14  1  0
 10 14  1  0
 12 14  1  0
 10 15  1  0
 11 15  1  0
 16  8  1  1
  9 17  1  0
 18 19  2  0
 18 20  1  0
 13 21  1  0
 16 22  1  0
 19 24  1  0
 23 25  2  0
 11 26  2  0
 20 26  1  0
 15 27  2  0
 18 27  1  0
 16 28  1  0
 21 28  1  0
 19 29  1  0
 23 29  1  0
 20 30  2  0
 23 30  1  0
 17 31  2  0
 17 32  1  0
 21 33  2  0
 22 34  2  0
 22 35  1  0
M  END
> <Source_Id>
D05589

> <Synonyms>
Pralatrexate (USAN/INN)
 10-Propargyl-10-deazaaminopterin

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pralatrexate (USAN/INN)

> <Canonical_Smiles>
NC1=C2N=C(CC(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)C=NC2=NC(=N)N1

> <MMDid>
34289

> <Molecular_Formula>
C23H23N7O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.176068

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  7  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  5  9  1  0
  7  9  1  0
  8 10  2  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
M  END
> <Source_Id>
D05590

> <Synonyms>
Pralidoxime mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pralidoxime mesylate (USAN)

> <Canonical_Smiles>
CN1C=CC=CC1=CN=O.CS(=O)(=O)O

> <MMDid>
34290

> <Molecular_Formula>
C8H12N2O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.051779

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  1  0
  5  8  1  0
  7  9  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
 10 13  1  0
  6 14  1  0
  7 15  1  0
 13 15  2  0
  8 16  1  0
 10 16  1  0
 14 16  1  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
M  END
> <Source_Id>
D05592

> <Synonyms>
Pramiracetam hydrochloride (USAN)
 Amacetam hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pramiracetam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)N(CCN=C(O)CN1CCCC1=O)C(C)C

> <MMDid>
34291

> <Molecular_Formula>
C14H28ClN3O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.18700471

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  5  8  1  0
  7  9  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
 10 13  1  0
  6 14  1  0
  7 15  1  0
 13 15  2  0
  8 16  1  0
 10 16  1  0
 14 16  1  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D05593

> <Synonyms>
Pramiracetam sulfate (USAN)
 Amacetam sulfate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pramiracetam sulfate (USAN)

> <Canonical_Smiles>
CC(C)N(CCN=C(O)CN1CCCC1=O)C(C)C.OS(=O)(=O)O

> <MMDid>
34292

> <Molecular_Formula>
C14H29N3O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.177708

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  5  6  2  0
  5  8  1  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
  2 14  1  0
  8 15  2  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  0
 16 20  1  0
 13 21  1  0
 18 21  1  0
M  CHG  2  19   1  22  -1
M  END
> <Source_Id>
D05596

> <Synonyms>
Pranolium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pranolium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12

> <MMDid>
34293

> <Molecular_Formula>
C18H26ClNO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.16520671

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  1 12  1  0
  6 13  1  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
  4 15  2  0
  5 16  2  0
 15 16  1  0
  8 17  1  0
 14 17  2  0
 10 18  2  0
 15 19  1  0
 13 20  1  0
 19 20  1  0
 16 21  1  0
  9 22  1  0
 11 22  1  0
 19 22  1  0
 12 23  2  0
 20 24  2  0
 12 25  1  0
 18 25  1  0
 17 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D05597
DB06209

> <Synonyms>
Prasugrel hydrochloride (USAN)
prasugrel

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Prasugrel hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C3CC3)c4ccccc4F

> <MMDid>
34294

> <Molecular_Formula>
C20H21ClFNO3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.09147091

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
  1 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  2  0
 10 19  1  0
  5 20  2  0
  6 21  2  0
 20 21  1  0
 17 22  2  0
 20 22  1  0
 18 23  1  0
 22 23  1  0
 11 24  1  0
 13 24  1  0
 14 24  1  0
 12 25  1  0
 17 25  1  0
 21 25  1  0
 23 26  2  0
  2 27  1  0
 19 27  1  0
 15 28  1  0
 16 28  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
M  END
> <Source_Id>
D05598

> <Synonyms>
Pravadoline maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pravadoline maleate (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)c2c(C)n(CCN3CCOCC3)c4ccccc24.OC(=O)\C=C/C(=O)O

> <MMDid>
34295

> <Molecular_Formula>
C27H30N2O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.205303

$$$$

  SciTegic01210910592D

 60 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
 34 35  2  0
 34 37  1  0
 35 38  1  0
 39 40  2  0
 36 41  1  0
 36 42  1  0
 43 45  1  0
 44 46  1  0
 47 48  1  0
 39 50  1  0
 49 50  2  0
 37 51  2  0
 49 52  1  0
 38 53  2  0
 51 53  1  0
 40 54  1  0
 52 54  2  0
 50 55  1  0
 41 56  1  0
 43 56  1  0
 44 56  1  0
 45 57  1  0
 46 57  1  0
 47 57  1  0
 42 58  1  0
 51 58  1  0
 52 58  1  0
 48 59  1  0
 53 60  1  0
 54 60  1  0
M  END
> <Source_Id>
D05600

> <Synonyms>
Prednazate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednazate (USAN/INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O.OCCN5CCN(CCCN6c7ccccc7Sc8ccc(Cl)cc68)CC5

> <MMDid>
34296

> <Molecular_Formula>
C46H58ClN3O9S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.35823071

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 11  2  0
 10 12  1  0
  7 16  1  0
 13 16  2  0
  9 17  1  0
 13 17  1  0
 18  8  1  1
 19 10  1  1
 18 19  1  0
 14 20  1  0
 15 21  1  0
  5 22  1  0
 23 18  1  1
 20 23  1  0
 25  3  1  1
 11 25  1  0
 16 25  1  0
 23 25  1  0
 26  4  1  1
 14 26  1  0
 19 26  1  0
 12 27  1  0
 21 27  1  0
 26 27  1  0
 17 28  2  0
 20 29  1  1
 21 30  2  0
 22 31  2  0
 24 32  2  0
  6 33  1  0
 24 33  1  0
 15 34  1  0
 22 34  1  0
 24 35  1  0
 27 35  1  1
M  END
> <Source_Id>
D05601

> <Synonyms>
Prednicarbate (USP/INN)
 Dermatop (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednicarbate (USP/INN)

> <Canonical_Smiles>
CCOC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)COC(=O)CC

> <MMDid>
34297

> <Molecular_Formula>
C27H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.24102

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
 12 14  2  0
 13 15  1  0
 16 18  1  0
 17 19  1  0
  4 23  1  0
  6 23  2  0
  7 23  1  0
  8 24  1  0
 20 24  2  0
  9 25  2  0
 10 25  1  0
 12 26  1  0
 20 26  1  0
 27 11  1  1
 28 13  1  1
 27 28  1  0
 21 29  1  0
 22 30  1  0
  5 31  1  0
 32 27  1  1
 29 32  1  0
 33  1  1  1
 14 33  1  0
 24 33  1  0
 32 33  1  0
 34  2  1  1
 21 34  1  0
 28 34  1  0
 15 35  1  0
 30 35  1  0
 34 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 38  1  0
 25 38  1  0
 26 39  2  0
 29 40  1  1
 30 41  2  0
 31 42  2  0
 35 43  1  1
 22 44  1  0
 31 44  1  0
M  END
> <Source_Id>
D05602

> <Synonyms>
Prednimustine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednimustine (USAN/INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCc5ccc(cc5)N(CCCl)CCCl

> <MMDid>
34298

> <Molecular_Formula>
C35H45Cl2NO6

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.26239442

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  9 11  2  0
 10 12  1  0
  7 16  1  0
 13 16  2  0
  9 17  1  0
 13 17  1  0
 18  8  1  1
 19 10  1  1
 18 19  1  0
 14 20  1  0
 15 21  1  0
  6 22  1  0
 23 18  1  1
 20 23  1  0
 24  2  1  1
 11 24  1  0
 16 24  1  0
 23 24  1  0
 25  3  1  1
 14 25  1  0
 19 25  1  0
 12 26  1  0
 21 26  1  0
 25 26  1  0
 15 27  1  0
 17 28  2  0
 20 29  1  1
 21 30  2  0
 22 31  2  0
 22 32  1  0
 26 32  1  1
M  END
> <Source_Id>
D05603

> <Synonyms>
Prednival (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednival (USAN)

> <Canonical_Smiles>
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)CO

> <MMDid>
34299

> <Molecular_Formula>
C26H36O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.25119

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  1 15  1  0
  4 16  2  0
 14 16  1  0
 10 17  1  0
 14 17  1  0
 18  5  1  1
  6 19  1  0
 19 15  1  1
 20  7  1  1
 18 20  1  0
 21 11  1  1
 18 21  1  0
  8 22  1  0
  9 23  1  0
 24  2  1  1
 12 24  1  0
 16 24  1  0
 21 24  1  0
 25  3  1  1
 13 25  1  0
 19 25  1  0
 20 25  1  0
 15 26  2  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
 17 30  1  1
 23 30  1  0
M  END
> <Source_Id>
D05604

> <Synonyms>
Pregnenolone succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pregnenolone succinate (USAN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)OC(=O)CCC(=O)O

> <MMDid>
34300

> <Molecular_Formula>
C25H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.256275

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
 11  1  1  1
 12  6  1  1
  9 12  1  0
 11 12  1  0
  4 13  1  0
  5 13  1  0
  8 14  2  0
 10 15  2  0
  8 16  1  0
 14 17  1  0
 16 18  2  0
 14 19  1  0
 15 19  1  0
 17 20  2  0
 18 20  1  0
 15 21  1  0
 16 22  1  0
  2 23  1  0
 11 23  1  0
  7 24  1  0
  9 24  1  0
 18 24  1  0
 10 25  1  0
 13 25  1  0
 17 25  1  0
 19 26  2  0
 21 27  2  0
 21 28  1  0
  3 29  1  0
 20 29  1  0
M  END
> <Source_Id>
D05605

> <Synonyms>
Premafloxacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Premafloxacin (USAN/INN)

> <Canonical_Smiles>
CN[C@H](C)[C@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O

> <MMDid>
34301

> <Molecular_Formula>
C21H26FN3O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.1907352

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  1
  8 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D05606

> <Synonyms>
Prenalterol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prenalterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NC[C@@H](O)COc1ccc(O)cc1

> <MMDid>
34302

> <Molecular_Formula>
C12H20ClNO3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.11317171

$$$$

  SciTegic01210910592D

 57 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cu  0  2
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  0
 10 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 17  2  0
  8 18  1  0
  9 18  1  0
 11 19  1  0
 12 19  2  0
 10 20  1  0
 13 20  2  0
 12 21  1  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 29 33  1  0
 31 33  2  0
 27 34  1  0
 29 35  1  0
 30 36  1  0
 35 37  1  0
 34 38  1  0
 28 39  1  0
 30 40  1  0
 31 41  1  0
 32 41  2  0
 32 42  1  0
 33 42  1  0
 35 43  1  0
 36 43  1  0
 34 44  1  0
 37 44  2  0
 36 45  2  0
 37 46  1  0
 38 47  2  0
 38 48  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
M  CHG  3  21  -1  43  -1  57   2
M  END
> <Source_Id>
D05607

> <Synonyms>
Prezatide copper acetate (USAN/INN)
 Iamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prezatide copper acetate (USAN/INN)

> <Canonical_Smiles>
[Cu+2].CC(=O)O.CC(=O)O.NCCCCC(N=C(O)C(Cc1cnc[nH]1)[N-]C(=O)CN)C(=O)O.NCCCCC(N=C(O)C(Cc2cnc[nH]2)N=C([O-])CN)C(=O)O

> <MMDid>
34303

> <Molecular_Formula>
C32H54CuN12O12

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.3280191

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 19  2  0
  2 20  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D05608

> <Synonyms>
Pridefine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pridefine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN1CCC(=C(c2ccccc2)c3ccccc3)C1

> <MMDid>
34304

> <Molecular_Formula>
C19H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.14407671

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
 11 14  2  0
  8 15  2  0
 12 16  1  0
 15 16  1  0
 13 17  2  0
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 13 18  1  0
  4 19  1  0
  5 19  1  0
  6 19  1  0
 14 19  1  0
 16 20  2  0
 17 21  1  0
  9 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D05609

> <Synonyms>
Prifelone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prifelone (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)c2cccs2

> <MMDid>
34305

> <Molecular_Formula>
C19H24O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.149701

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 11  2  0
  7 11  1  0
 10 12  1  0
  8 13  2  0
 12 14  1  0
 13 14  1  0
 12 15  1  0
 10 16  3  0
 11 17  1  0
 15 17  2  0
  1 18  1  0
  9 18  1  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 21 24  1  0
 22 24  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
M  END
> <Source_Id>
D05611

> <Synonyms>
Prinomide tromethamine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prinomide tromethamine (USAN)

> <Canonical_Smiles>
Cn1cccc1C(=O)C(C#N)C(=Nc2ccccc2)O.NC(CO)(CO)CO

> <MMDid>
34306

> <Molecular_Formula>
C19H24N4O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.174671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  8  1  0
  6  8  2  0
  6  9  1  0
  7  9  1  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  8 11  1  0
  5 12  1  0
 10 14  1  0
 13 14  2  0
 11 15  2  0
 12 16  2  0
 15 16  1  0
  1 17  1  0
  7 17  1  0
 13 17  1  0
 12 18  1  0
 13 19  1  0
M  END
> <Source_Id>
D05612

> <Synonyms>
Prinoxodan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prinoxodan (USAN/INN)

> <Canonical_Smiles>
CN1Cc2cc(ccc2N=C1O)C3=NN=C(O)CC3

> <MMDid>
34307

> <Molecular_Formula>
C13H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.111676

$$$$

  SciTegic01210910592D

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  2  0
 10 12  1  0
 11 12  1  0
  6 13  2  0
  8 14  1  0
 13 14  1  0
  7 15  2  0
 13 15  1  0
  9 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 10 19  1  0
 17 19  1  0
 16 20  2  0
 18 20  1  0
 14 21  2  0
 16 22  1  0
 21 22  1  0
 12 23  1  0
 11 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D05613

> <Synonyms>
Prizidilol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prizidilol hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cl.CC(C)(C)NCC(O)COc1ccccc1C2=NNC(=NN)C=C2

> <MMDid>
34308

> <Molecular_Formula>
C17H29Cl2N5O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.16474542

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  4 17  1  0
 18 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 21  1  0
 17 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  5 24  1  0
  6 24  1  0
 18 24  1  0
 22 25  2  0
 19 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D05614

> <Synonyms>
Proadifen hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proadifen hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2

> <MMDid>
34309

> <Molecular_Formula>
C23H32ClNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.21215671

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  2  3  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  8 10  1  0
  6 11  1  0
  9 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  2  0
  8 14  1  0
  7 15  1  0
  9 15  2  0
 12 16  1  0
 13 17  1  0
 10 18  2  0
 11 19  2  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  2  0
 12 24  1  0
 14 24  1  0
 13 25  1  0
 15 25  1  0
M  CHG  3  20  -1  22  -1  26   2
M  END
> <Source_Id>
D05615

> <Synonyms>
Probicromil calcium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Probicromil calcium (USAN)

> <Canonical_Smiles>
[Ca+2].CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(Oc13)C(=O)[O-])C(=O)[O-]

> <MMDid>
34310

> <Molecular_Formula>
C17H10CaO8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.0001612

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  7 14  1  0
  9 14  1  0
 15 11  1  1
 16 10  1  1
 15 16  1  0
  9 17  2  0
 10 18  1  0
 17 18  1  0
 12 19  1  0
 13 20  1  0
 21 11  1  1
  6 22  1  0
  2 23  1  0
  3 23  1  0
 24  4  1  1
  8 24  1  0
 17 24  1  0
 25  5  1  1
 12 25  1  0
 15 25  1  0
 16 26  1  0
 19 26  1  0
 24 26  1  0
 27 20  1  1
 21 27  1  0
 25 27  1  0
 18 28  1  1
 26 29  1  1
 14 30  2  0
 19 31  1  1
 20 32  2  0
 22 33  2  0
 13 34  1  0
 22 34  1  0
 21 35  1  0
 23 35  1  0
 23 36  1  0
 27 36  1  0
M  END
> <Source_Id>
D05616

> <Synonyms>
Procinonide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Procinonide (USAN/INN)

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]23C

> <MMDid>
34311

> <Molecular_Formula>
C27H34F2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.2272614

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 11  1  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
M  END
> <Source_Id>
D05617

> <Synonyms>
Proclonol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proclonol (USAN/INN)

> <Canonical_Smiles>
OC(C1CC1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3

> <MMDid>
34312

> <Molecular_Formula>
C16H14Cl2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.04217042

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  2 12  1  0
  8 13  2  0
  9 13  1  0
  4 14  1  0
 10 15  1  0
 12 15  1  0
 13 15  1  0
  3 16  1  0
 11 16  1  0
 12 16  1  0
 14 17  2  0
 14 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D05618

> <Synonyms>
Prodilidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prodilidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC(=O)OC1(CCN(C)C1C)c2ccccc2

> <MMDid>
34313

> <Molecular_Formula>
C15H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.13390671

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  2  8  1  0
  7  9  1  0
  5 11  2  0
  7 12  1  0
 11 12  1  0
  6 13  2  0
 11 13  1  0
 10 14  1  0
 12 15  2  0
  8 16  1  0
 10 16  1  0
 15 16  1  0
 13 17  1  0
 15 17  1  0
 14 18  2  0
 14 19  1  0
  9 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D05619

> <Synonyms>
Prodolic acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prodolic acid (USAN/INN)

> <Canonical_Smiles>
CCCC1(CC(=O)O)OCCc2c1[nH]c3ccccc23

> <MMDid>
34314

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  8  9  1  0
  5 12  1  0
 10 12  2  0
  6 13  2  0
 10 13  1  0
  7 14  1  0
  8 14  1  0
 11 14  1  0
 12 14  1  0
  2 15  1  0
  9 15  1  0
 11 15  1  0
 13 16  1  0
M  END
> <Source_Id>
D05620

> <Synonyms>
Profadol hydrochloride (USAN)
 Centrac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Profadol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCC1(CCN(C)C1)c2cccc(O)c2

> <MMDid>
34315

> <Molecular_Formula>
C14H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.13899171

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1  9  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
 10 13  2  0
 10 14  1  0
  8 15  1  0
 14 15  2  0
  2 16  1  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  2  0
  9 21  1  0
 17 21  2  0
 15 22  1  0
 16 23  1  0
M  END
> <Source_Id>
D05621

> <Synonyms>
Progabide (USAN/INN)
 Gabren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Progabide (USAN/INN)

> <Canonical_Smiles>
OC(=N)CCC\N=C(/c1ccc(Cl)cc1)\c2cc(F)ccc2O

> <MMDid>
34316

> <Molecular_Formula>
C17H16ClFN2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.08843391

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
  8 15  1  0
 13 15  1  0
 11 16  1  0
 12 16  1  0
 15 16  1  0
M  END
> <Source_Id>
D05623

> <Synonyms>
Prolintane hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prolintane hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCC(Cc1ccccc1)N2CCCC2

> <MMDid>
34317

> <Molecular_Formula>
C15H24ClN

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.15972671

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  3  1  0
  2  3  1  0
M  END
> <Source_Id>
D05625

> <Synonyms>
Propane (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propane (NF)

> <Canonical_Smiles>
CCC

> <MMDid>
34318

> <Molecular_Formula>
C3H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.0626

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
  5 10  1  0
  8 14  1  0
 11 14  2  0
 12 14  1  0
  9 15  1  0
 11 16  1  0
 15 16  2  0
 13 17  1  0
 12 18  1  0
  6 19  1  0
  7 19  1  0
 17 19  1  0
 17 20  2  0
 18 21  2  0
  4 22  1  0
 16 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D05626

> <Synonyms>
Propanidid (USAN/INN)
 Epontol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propanidid (USAN/INN)

> <Canonical_Smiles>
CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1

> <MMDid>
34319

> <Molecular_Formula>
C18H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.188924

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  7 10  2  0
  7 11  2  0
  8 12  2  0
  8 13  2  0
  9 14  2  0
  9 15  2  0
  3 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
  5 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D05627

> <Synonyms>
Propatyl nitrate (USAN)
 Propatylnitrate (INN)
 Etrynit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propatyl nitrate (USAN)

> <Canonical_Smiles>
CCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O

> <MMDid>
34320

> <Molecular_Formula>
C6H11N3O9

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.049532

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 16 20  1  0
 17 20  1  0
 19 20  1  0
  1 21  1  0
 14 21  1  0
 15 21  1  0
 19 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D05628

> <Synonyms>
Propenzolate hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propenzolate hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1CCCC(C1)OC(=O)C(O)(C2CCCCC2)c3ccccc3

> <MMDid>
34321

> <Molecular_Formula>
C20H30ClNO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.19142171

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  9  2  1  1
 10  5  1  1
 10 13  1  0
 11 13  1  0
  9 14  1  0
 12 15  1  0
 14 15  1  0
 11 16  1  0
  7 18  1  0
 17 18  1  0
  8 19  1  0
 17 19  1  0
 12 20  1  0
 16 21  1  0
  2 22  1  0
  7 23  1  1
 11 24  1  1
 12 25  1  1
  6 26  1  0
  8 26  1  1
  3 27  1  0
  4 28  1  0
  5 29  1  0
 13 30  1  1
 14 31  1  1
 15 32  1  1
 16 33  1  1
 17 34  1  1
  9 35  1  0
 20 35  1  0
 10 36  1  0
 21 36  1  0
 18 37  1  1
 20 37  1  1
 19 38  1  1
 21 38  1  1
M  END
> <Source_Id>
D05629

> <Synonyms>
Propikacin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propikacin (USAN)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](NC(CO)CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O

> <MMDid>
34322

> <Molecular_Formula>
C21H43N5O12

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.290825

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
M  END
> <Source_Id>
D05630

> <Synonyms>
Propiolactone (USAN/INN)
 Betaprone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propiolactone (USAN/INN)

> <Canonical_Smiles>
O=C1CCO1

> <MMDid>
34323

> <Molecular_Formula>
C3H4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.02113

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  2 14  1  0
 13 14  1  0
  9 15  2  0
  3 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 16 20  2  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D05631

> <Synonyms>
Propiram fumarate (USAN)
 Dirame (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propiram fumarate (USAN)

> <Canonical_Smiles>
CCC(=O)N(C(C)CN1CCCCC1)c2ccccn2.OC(=O)\C=C\C(=O)O

> <MMDid>
34324

> <Molecular_Formula>
C20H29N3O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.210722

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  4  5  2  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  4  7  1  0
M  END
> <Source_Id>
D05633

> <Synonyms>
Propylene carbonate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propylene carbonate (NF)

> <Canonical_Smiles>
CC1COC(=O)O1

> <MMDid>
34325

> <Molecular_Formula>
C4H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.031695

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  6  8  2  0
  7  9  2  0
  4 10  1  0
  6 10  1  0
  5 11  1  0
  7 11  1  0
M  END
> <Source_Id>
D05635

> <Synonyms>
Propylene glycol diacetate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propylene glycol diacetate

> <Canonical_Smiles>
CC(COC(=O)C)OC(=O)C

> <MMDid>
34326

> <Molecular_Formula>
C7H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.07356

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  8  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  2 11  1  0
  9 11  1  0
M  END
> <Source_Id>
D05637

> <Synonyms>
Propylhexedrine (USP/INN)
 Dristan inhaler (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propylhexedrine (USP/INN)

> <Canonical_Smiles>
CNC(C)CC1CCCCC1

> <MMDid>
34327

> <Molecular_Formula>
C10H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.167399

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  9 13  1  0
 11 13  2  0
  7 14  2  0
  8 14  1  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 14 17  1  0
 15 17  1  0
 17 19  2  0
 18 19  1  0
 12 20  1  0
 16 20  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
D05638

> <Synonyms>
Proquazone (USAN/INN)
 Arthrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proquazone (USAN/INN)

> <Canonical_Smiles>
CC(C)N1C(=O)N=C(c2ccccc2)c3ccc(C)cc13

> <MMDid>
34328

> <Molecular_Formula>
C18H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.141913

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 10  1  0
  6 11  2  0
  8 12  2  0
  7 13  2  0
 11 13  1  0
  6 14  1  0
  7 15  1  0
 14 15  2  0
 11 16  1  0
 12 16  1  0
 12 17  1  0
  8 18  1  0
 13 18  1  0
 16 19  2  0
 17 20  2  0
  5 21  1  0
 17 21  1  0
  9 22  1  0
 14 22  1  0
 10 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D05639

> <Synonyms>
Proquinolate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proquinolate (USAN/INN)

> <Canonical_Smiles>
COC(=O)C1=CNc2cc(OC(C)C)c(OC(C)C)cc2C1=O

> <MMDid>
34329

> <Molecular_Formula>
C17H21NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.141974

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 13  1  0
 11 13  1  0
 14 12  1  1
 15 12  1  1
 14 15  1  0
 16  4  1  1
 17  5  1  1
 11 18  2  0
 14 18  1  0
  6 19  1  0
 20 15  1  1
 16 20  1  0
 17 20  1  0
 21  1  1  1
  7 21  1  0
 16 21  1  0
 18 21  1  0
 22  2  1  1
  8 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 22 23  1  0
 13 24  2  0
 19 25  2  0
 19 26  1  0
 23 27  1  1
M  CHG  2  26  -1  28   1
M  END
> <Source_Id>
D05640

> <Synonyms>
Prorenoate potassium (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prorenoate potassium (USAN/INN)

> <Canonical_Smiles>
[K+].C[C@]12CCC(=O)C=C1[C@H]3C[C@H]3[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)CCC(=O)[O-]

> <MMDid>
34330

> <Molecular_Formula>
C23H31KO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1859419

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  4 16  2  0
  5 16  1  0
  6 17  1  0
 14 17  2  0
  8 18  1  0
 15 18  1  0
 16 18  1  0
  9 19  1  0
 17 19  1  0
  7 20  1  0
 14 21  1  0
 20 21  2  0
 10 22  1  0
 11 22  1  0
 15 22  1  0
 19 23  2  0
 12 24  1  0
 20 24  1  0
 13 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D05641

> <Synonyms>
Proroxan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proroxan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C(CCN1CCC(C1)c2ccccc2)c3ccc4OCCOc4c3

> <MMDid>
34331

> <Molecular_Formula>
C21H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.14447171

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  2  0
  7  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  1  0
 10 14  1  0
 13 15  2  0
 17 11  1  1
 18 13  1  1
 17 18  1  0
 16 19  1  0
 17 19  1  0
 16 20  1  0
 18 20  1  0
 12 21  1  0
 22  2  1  1
 14 22  1  0
 15 22  1  0
 19 23  1  1
 20 24  1  1
 21 25  2  0
 22 26  1  0
  3 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D05642

> <Synonyms>
Prostalene (USAN)
 Synchrocept (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prostalene (USAN)

> <Canonical_Smiles>
CCCCC[C@@](C)(O)\C=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@H]1CC=C=CCCC(=O)OC

> <MMDid>
34332

> <Molecular_Formula>
C22H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.256275

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  4 15  1  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 18  1  0
 17 19  2  0
  5 20  1  0
  6 20  1  0
 13 20  1  0
 16 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D05644

> <Synonyms>
Proxazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proxazole (USAN/INN)

> <Canonical_Smiles>
CCC(c1ccccc1)c2noc(CCN(CC)CC)n2

> <MMDid>
34333

> <Molecular_Formula>
C17H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.199762

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  9  1  0
  7 10  1  0
  9 10  2  0
  5 11  1  0
  9 11  1  0
  8 12  1  0
  8 13  2  0
 12 14  1  0
 10 15  1  0
 14 15  2  0
 11 16  2  0
 14 16  1  0
 13 17  1  0
 12 18  2  0
 15 19  1  0
 17 20  1  0
 17 21  2  0
 13 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D05645

> <Synonyms>
Proxicromil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proxicromil (USAN/INN)

> <Canonical_Smiles>
CCCc1c2CCCCc2c(O)c3C(=O)C=C(Oc13)C(=O)O

> <MMDid>
34334

> <Molecular_Formula>
C17H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.115425

$$$$

  SciTegic01210910592D

 54 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  6  7  1  0
  5  8  1  0
  1 13  1  0
  2 13  1  0
 11 13  1  0
  3 14  1  0
  9 14  1  0
  4 15  1  0
 10 15  2  0
 16  5  1  1
 10 17  1  0
 14 17  2  0
 18  9  1  1
 16 18  1  0
 19  6  1  1
 12 19  1  0
 16 19  1  0
 17 19  1  0
  7 20  1  0
 11 20  1  0
 18 20  1  0
 15 21  1  0
  8 22  1  0
 12 22  1  0
 23 24  1  0
 25 26  2  0
 28 29  1  0
 27 30  1  0
 23 35  1  0
 24 35  1  0
 33 35  1  0
 25 36  1  0
 31 36  1  0
 26 37  1  0
 32 37  2  0
 38 27  1  1
 32 39  1  0
 36 39  2  0
 40 31  1  1
 38 40  1  0
 41 28  1  1
 34 41  1  0
 38 41  1  0
 39 41  1  0
 29 42  1  0
 33 42  1  0
 40 42  1  0
 37 43  1  0
 30 44  1  0
 34 44  1  0
 45 46  1  0
 45 47  1  0
 46 48  1  0
 45 49  1  1
 46 50  1  1
 47 51  2  0
 47 52  1  0
 48 53  2  0
 48 54  1  0
M  END
> <Source_Id>
D05646

> <Synonyms>
Proxorphan tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proxorphan tartrate (USAN)

> <Canonical_Smiles>
O[C@H]([C@@H](O)C(=O)O)C(=O)O.Oc1ccc2C[C@H]3[C@H]4CCOC[C@]4(CCN3CC5CC5)c2c1.Oc6ccc7C[C@H]8[C@H]9CCOC[C@]9(CCN8CC%10CC%10)c7c6

> <MMDid>
34335

> <Molecular_Formula>
C42H56N2O10

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.393498

$$$$

  SciTegic01210910592D

 43 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 Fe  0  2
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 Fe  0  1
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 11 12  3  0
 13 14  3  0
 15 16  3  0
 17 18  3  0
 19 20  3  0
 21 22  3  0
 23 24  3  0
 25 26  3  0
 27 28  3  0
 29 30  3  0
 31 32  3  0
 33 34  3  0
 35 36  3  0
M  CHG  8   1  -1   3  -1   5  -1   7  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  17  -1  19  -1  21  -1  23  -1  25  -1  27  -1  29  -1  31  -1
M  CHG  8  33  -1  35  -1  37   2  38   2  39   2  40   3  41   3  42   3
M  CHG  1  43   3
M  END
> <Source_Id>
D05647

> <Synonyms>
Prussian blue insoluble (USAN)
 Radiogardase-Cs (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prussian blue insoluble (USAN)

> <Canonical_Smiles>
[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

> <MMDid>
34336

> <Molecular_Formula>
C18Fe7N18

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
18

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
7

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.6326356

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  1
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 20 13  1  1
 18 21  2  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
 14 23  1  0
 20 23  1  0
 22 24  1  1
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D05649

> <Synonyms>
Pseudoephedrine sulfate (USP)
 Afrinol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pseudoephedrine sulfate (USP)

> <Canonical_Smiles>
CN[C@H](C)[C@H](O)c1ccccc1.CN[C@H](C)[C@H](O)c2ccccc2.OS(=O)(=O)O

> <MMDid>
34337

> <Molecular_Formula>
C20H32N2O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.198109

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  4 12  2  0
  5 12  1  0
  8 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 15  9  1  1
 15 16  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 14 21  1  0
 18 22  1  0
 14 23  1  1
 10 24  2  0
 19 24  1  0
 10 25  1  0
 20 25  2  0
 11 26  2  0
 17 26  1  0
 16 27  1  0
 21 27  2  0
  1 28  1  0
  2 28  1  0
 19 28  1  0
 11 29  1  0
 20 29  1  0
 22 29  1  1
  9 30  1  0
 18 31  1  1
 21 32  1  0
  3 33  1  0
 13 33  1  0
 15 34  1  0
 22 34  1  0
M  END
> <Source_Id>
D05653

> <Synonyms>
Puromycin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Puromycin (USAN)

> <Canonical_Smiles>
COc1ccc(C[C@@H](N)C(=NC2[C@H](CO)O[C@@H]([C@H]2O)n3cnc4c(ncnc34)N(C)C)O)cc1

> <MMDid>
34338

> <Molecular_Formula>
C22H29N7O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.223018

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  4 12  2  0
  5 12  1  0
  8 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 15  9  1  1
 15 16  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 14 21  1  0
 18 22  1  0
 14 23  1  1
 10 24  2  0
 19 24  1  0
 10 25  1  0
 20 25  2  0
 11 26  2  0
 17 26  1  0
 16 27  1  0
 21 27  2  0
  1 28  1  0
  2 28  1  0
 19 28  1  0
 11 29  1  0
 20 29  1  0
 22 29  1  1
  9 30  1  0
 18 31  1  1
 21 32  1  0
  3 33  1  0
 13 33  1  0
 15 34  1  0
 22 34  1  0
M  END
> <Source_Id>
D05655

> <Synonyms>
Puromycin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Puromycin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1ccc(C[C@@H](N)C(=NC2[C@H](CO)O[C@@H]([C@H]2O)n3cnc4c(ncnc34)N(C)C)O)cc1

> <MMDid>
34339

> <Molecular_Formula>
C22H31Cl2N7O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.17637342

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
 12 13  1  0
  7 15  2  0
  8 15  1  0
 14 15  1  0
  9 16  2  0
 10 16  1  0
  6 17  2  0
 11 18  2  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 17 20  1  0
  3 21  1  0
 16 21  1  0
 24 25  2  0
 24 26  1  0
 27 29  1  0
 24 30  1  0
 27 30  2  0
 25 31  1  0
 27 31  1  0
 22 32  1  0
 25 32  1  0
 28 32  1  0
 23 33  1  0
 26 33  1  0
 28 33  1  0
 26 34  2  0
 28 35  2  0
M  END
> <Source_Id>
D05656

> <Synonyms>
Pyrabrom (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrabrom (USAN)

> <Canonical_Smiles>
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.CN3C(=O)N(C)c4[nH]c(Br)nc4C3=O

> <MMDid>
34340

> <Molecular_Formula>
C24H30BrN7O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.1593506

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  3  8  1  0
  2  9  2  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  1 13  1  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 10 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 15 19  1  1
 16 20  1  1
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
M  END
> <Source_Id>
D05657

> <Synonyms>
Pyrantel tartrate (USAN)
 Banminth (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrantel tartrate (USAN)

> <Canonical_Smiles>
CN1CCCN=C1\C=C\c2cccs2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
34341

> <Molecular_Formula>
C15H20N2O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.104209

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  8  3  1  1
  7  8  1  0
  4  9  1  0
  9 10  1  0
  3 11  1  0
  4 12  2  0
 11 12  1  0
  1 13  1  0
  5 14  1  1
  6 15  1  0
  7 16  1  1
  9 17  2  0
  2 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D05658

> <Synonyms>
Pyrazofurin (USAN)
 Pirazofurin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrazofurin (USAN)

> <Canonical_Smiles>
NC(=O)c1n[nH]c([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1O

> <MMDid>
34342

> <Molecular_Formula>
C9H13N3O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.080437

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
 12 13  1  0
  7 15  2  0
  8 15  1  0
 14 15  1  0
  9 16  2  0
 10 16  1  0
  6 17  2  0
 11 18  2  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 17 20  1  0
  3 21  1  0
 16 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D05660

> <Synonyms>
Pyrilamine maleate (USP)
 Pymafed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrilamine maleate (USP)

> <Canonical_Smiles>
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.OC(=O)\C=C/C(=O)O

> <MMDid>
34343

> <Molecular_Formula>
C21H27N3O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.195072

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
 13 14  2  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 13 20  1  0
 19 20  1  0
 14 21  1  0
 19 21  2  0
  9 22  2  0
 10 23  2  0
 11 24  2  0
 12 25  2  0
 20 26  2  0
 22 26  1  0
 23 26  1  0
 21 27  1  0
 24 27  1  0
 25 27  1  0
 15 28  2  0
 22 28  1  0
 16 29  2  0
 23 29  1  0
 17 30  2  0
 24 30  1  0
 18 31  2  0
 25 31  1  0
 27 32  1  0
M  END
> <Source_Id>
D05661

> <Synonyms>
Pyrinoline (USAN/INN)
 Surexin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrinoline (USAN/INN)

> <Canonical_Smiles>
OC(C1=CC(=C(c2ccccn2)c3ccccn3)C=C1)(c4ccccn4)c5ccccn5

> <MMDid>
34344

> <Molecular_Formula>
C27H20N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.163711

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
M  CHG  2   7  -1   9   1
M  END
> <Source_Id>
D05662

> <Synonyms>
Pyrithione sodium (USAN)
 Sodium omadine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrithione sodium (USAN)

> <Canonical_Smiles>
[Na+].[O-]N1C=CC=CC1=S

> <MMDid>
34345

> <Molecular_Formula>
C5H4NNaOS

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.99113

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  4 11  1  0
  5 12  1  0
  2 13  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
  6 15  1  0
 14 16  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 15 17  1  0
 16 18  2  0
M  END
> <Source_Id>
D05663

> <Synonyms>
Pyrovalerone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrovalerone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCC(N1CCCC1)C(=O)c2ccc(C)cc2

> <MMDid>
34346

> <Molecular_Formula>
C16H24ClNO

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.15464171

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  1  0
 13 17  1  0
 14 18  1  0
 15 18  1  0
 16 19  1  0
  1 20  1  0
 12 20  1  0
 13 20  1  0
 17 21  1  0
 18 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
M  END
> <Source_Id>
D05664

> <Synonyms>
Pyroxamine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyroxamine maleate (USAN)

> <Canonical_Smiles>
CN1CCC(C1)OC(c2ccccc2)c3ccc(Cl)cc3.OC(=O)\C=C/C(=O)O

> <MMDid>
34347

> <Molecular_Formula>
C22H24ClNO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.13430171

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  1 11  1  0
  6 11  1  0
  2 12  1  0
  7 12  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  2  0
 14 15  1  0
  8 16  1  0
  9 16  1  0
 10 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D05665

> <Synonyms>
Pyrrocaine (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrrocaine (USP/INN)

> <Canonical_Smiles>
Cc1cccc(C)c1N=C(O)CN2CCCC2

> <MMDid>
34348

> <Molecular_Formula>
C14H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.157563

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  1 19  1  0
 18 19  1  0
  2 20  1  0
 11 21  2  0
 12 21  1  0
 17 21  1  0
 13 22  2  0
 14 22  1  0
 17 23  1  0
 19 23  1  0
 22 23  1  0
 15 24  1  0
 16 24  1  0
 18 24  1  0
 20 25  2  0
 20 26  1  0
 23 26  1  0
M  END
> <Source_Id>
D05666

> <Synonyms>
Pyrroliphene hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrroliphene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(CN1CCCC1)C(Cc2ccccc2)(OC(=O)C)c3ccccc3

> <MMDid>
34349

> <Molecular_Formula>
C23H30ClNO2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.19650671

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 14 15  1  0
  6 18  1  0
  7 18  1  0
  8 18  1  0
  9 19  1  0
 16 19  1  0
 10 20  1  0
 12 20  1  0
 11 21  1  0
 17 21  2  0
 17 22  1  0
 19 22  2  0
 23 16  1  1
 24  1  1  1
 14 24  1  0
 22 24  1  0
 25  2  1  1
 13 25  1  0
 23 25  1  0
 24 25  1  0
  3 26  1  0
 15 26  1  0
 23 26  1  0
 20 27  2  0
 21 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D05667

> <Synonyms>
Quadazocine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quadazocine mesylate (USAN)

> <Canonical_Smiles>
CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)CCC(=O)CCC4CCCC4.CS(=O)(=O)O

> <MMDid>
34350

> <Molecular_Formula>
C26H41NO5S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.270545

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  6  1  1  1
  5  7  1  0
  3  8  1  0
  7  8  2  0
  4  9  2  0
  7  9  1  0
  6 10  1  0
  8 12  1  0
  9 13  1  0
 11 13  2  0
 10 14  2  0
 11 14  1  0
  5 15  1  0
  6 15  1  0
 11 15  1  0
 10 16  1  0
M  END
> <Source_Id>
D05668

> <Synonyms>
Quazinone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quazinone (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1N2Cc3c(Cl)cccc3N=C2N=C1O

> <MMDid>
34351

> <Molecular_Formula>
C11H10ClN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.05123971

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  8  2  0
  4  9  1  0
  8  9  1  0
  6 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
 11 12  2  0
  7 13  1  0
  9 13  2  0
  7 14  2  0
 10 14  1  0
  2 15  1  0
 11 15  1  0
  3 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D05669

> <Synonyms>
Quazodine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quazodine (USAN/INN)

> <Canonical_Smiles>
CCc1ncnc2cc(OC)c(OC)cc12

> <MMDid>
34352

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  7  2  0
  6  7  1  0
  5  8  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
 11 12  1  0
  7 13  1  0
  4 14  2  0
  9 14  1  0
  8 15  1  0
 11 15  2  0
 12 16  2  0
  1 17  1  0
 12 17  1  0
 10 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D05670

> <Synonyms>
Quazolast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quazolast (USAN/INN)

> <Canonical_Smiles>
COC(=O)c1oc2c(cc(Cl)c3cccnc23)n1

> <MMDid>
34353

> <Molecular_Formula>
C12H7ClN2O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.01452071

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
 16 17  2  0
 10 22  2  0
 11 22  1  0
 20 22  1  0
  8 23  2  0
 12 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  1  0
 18 26  2  0
 18 27  1  0
  9 28  2  0
 23 28  1  0
 17 29  1  0
 27 29  2  0
 19 30  1  0
 27 31  1  0
 30 31  2  0
  1 33  1  0
  2 33  1  0
  3 33  1  0
  4 34  1  0
  5 34  1  0
 19 34  1  0
 32 34  1  0
 24 35  1  0
 25 36  2  0
 28 36  1  0
 20 37  1  0
 29 37  1  0
 30 37  1  0
 32 38  2  0
 32 39  1  0
 21 40  1  0
 26 40  1  0
 31 41  1  0
 33 41  1  0
M  CHG  2  39  -1  42   1
M  END
> <Source_Id>
D05671

> <Synonyms>
Quiflapon sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quiflapon sodium (USAN)

> <Canonical_Smiles>
[Na+].CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13

> <MMDid>
34354

> <Molecular_Formula>
C34H34ClN2NaO3S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.18763671

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 10  1  0
  6 11  1  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
 16 18  2  0
 17 19  2  0
 10 20  2  0
 16 20  1  0
 11 21  2  0
 17 21  1  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
 19 23  1  0
 14 24  2  0
 20 24  1  0
 15 25  2  0
 21 25  1  0
  3 26  1  0
 22 26  2  0
 24 26  1  0
  4 27  1  0
 23 27  1  0
 25 27  1  0
M  CHG  2  26   1  28  -1
M  END
> <Source_Id>
D05672

> <Synonyms>
Quinaldine blue (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinaldine blue (USAN/INN)

> <Canonical_Smiles>
[Cl-].CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc4ccccc14

> <MMDid>
34355

> <Molecular_Formula>
C25H25ClN2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.17062571

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
 10 14  1  0
 11 15  1  0
 14 15  2  0
 12 16  1  0
 16 18  2  0
 13 19  1  0
 17 19  2  0
 16 20  1  0
 17 20  1  0
  5 21  1  0
  6 21  1  0
  7 21  1  0
  8 22  1  0
  9 22  1  0
 17 22  1  0
  2 23  1  0
 14 23  1  0
  3 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D05673

> <Synonyms>
Quinazosin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinazosin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC=C)CC3

> <MMDid>
34356

> <Molecular_Formula>
C17H25Cl2N5O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.13853042

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  1  0
 11 13  2  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
 11 17  1  0
 15 17  1  0
  5 18  2  0
  6 18  1  0
 19  8  1  1
 20  9  1  1
 19 20  1  0
 21 12  1  1
 19 21  1  0
 10 22  1  0
 23  1  1  1
 13 23  1  0
 16 23  1  0
 21 23  1  0
 24  2  1  1
 14 24  1  0
 20 24  1  0
 22 24  1  0
 17 25  2  0
 18 26  1  0
 22 26  1  1
M  END
> <Source_Id>
D05674

> <Synonyms>
Quinbolone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinbolone (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@H]2OC5=CCCC5

> <MMDid>
34357

> <Molecular_Formula>
C24H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.24023

$$$$

  SciTegic01210910592D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
  1 23  1  0
 21 23  2  0
  2 24  1  0
 22 24  2  0
 15 25  2  0
 16 26  2  0
 17 27  2  0
 25 27  1  0
 18 28  2  0
 26 28  1  0
 21 29  1  0
 25 29  1  0
 22 30  1  0
 26 30  1  0
 19 31  1  0
 29 31  2  0
 20 32  1  0
 30 32  2  0
 23 33  1  0
 27 33  1  0
 24 34  1  0
 28 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <Source_Id>
D05675

> <Synonyms>
Quindecamine acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quindecamine acetate (USAN)

> <Canonical_Smiles>
O.O.CC(=O)O.CC(=O)O.CC1=CC(=NCCCCCCCCCCN=C2C=C(C)Nc3ccccc23)c4ccccc4N1

> <MMDid>
34358

> <Molecular_Formula>
C34H50N4O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.373036

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  5  6  2  0
  4  7  1  0
  8  9  1  0
  2 11  1  0
  4 11  1  0
  8 12  1  0
 10 12  2  0
  5 13  1  0
 10 13  1  0
  6 14  1  0
 12 14  1  0
  3 15  1  0
 11 15  1  0
  7 16  1  0
 14 16  2  0
  9 17  1  0
 15 17  1  0
 16 17  1  0
 13 18  2  0
M  END
> <Source_Id>
D05676

> <Synonyms>
Quindonium bromide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quindonium bromide (USAN/INN)

> <Canonical_Smiles>
Br.O=C1C=CC2=C3CCC4CCCC4N3CCC2=C1

> <MMDid>
34359

> <Molecular_Formula>
C16H20BrNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.0728266

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
 10  4  1  1
  7 10  1  0
  8 11  1  0
  9 11  2  0
  7 12  1  0
 11 12  1  0
 13  8  1  1
 10 13  1  0
 14 15  2  0
  9 16  1  0
 14 16  1  0
 12 17  2  0
 14 17  1  0
  5 18  1  0
  6 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D05677

> <Synonyms>
Quinelorane hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinelorane hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCCN1CCC[C@H]2CC3=NC(=N)NC=C3C[C@H]12

> <MMDid>
34360

> <Molecular_Formula>
C14H24Cl2N4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.13780142

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  2  0
  8  9  1  0
  4 11  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 12 13  2  0
  6 14  1  0
 12 14  1  0
  7 15  1  0
 13 15  1  0
  8 16  1  0
 14 16  2  0
  1 17  1  0
  2 17  1  0
  9 17  1  0
  3 18  1  0
 11 18  1  0
 19 21  1  0
 20 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 21 31  1  0
 22 31  1  0
 29 31  1  0
 29 32  2  0
 30 33  2  0
 30 34  1  0
 35 37  1  0
 36 38  1  0
 39 40  2  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 44  1  0
 43 45  1  0
 44 46  1  0
 37 47  1  0
 38 47  1  0
 45 47  1  0
 45 48  2  0
 46 49  2  0
 46 50  1  0
M  END
> <Source_Id>
D05678

> <Synonyms>
Quinetolate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinetolate (USAN/INN)

> <Canonical_Smiles>
CCN(CC)C(=O)C1CC=CCC1C(=O)O.CCN(CC)C(=O)C2CC=CCC2C(=O)O.COc3ccc4NC=CC(=NCCN(C)C)c4c3

> <MMDid>
34361

> <Molecular_Formula>
C38H57N5O7

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
695.4258

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
 13 15  1  0
 14 16  1  0
  2 18  1  0
  9 19  2  0
 17 19  1  0
  7 20  1  0
  8 20  1  0
 10 21  1  0
 17 21  2  0
 22 12  1  1
 19 22  1  0
 23 13  1  1
 22 23  1  0
 24 11  1  1
 23 24  1  0
 25 14  1  1
 24 25  1  0
 26  3  1  1
 15 26  1  0
 25 26  1  0
 27  4  1  1
 16 27  1  0
 26 27  1  0
 18 28  2  0
 20 29  1  0
 21 29  1  0
 18 30  1  0
 27 30  1  0
M  END
> <Source_Id>
D05679

> <Synonyms>
Quingestanol acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quingestanol acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@]1(CC[C@@H]2[C@H]3CC=C4C=C(CC[C@H]4[C@@H]3CC[C@]12C)OC5CCCC5)C#C

> <MMDid>
34362

> <Molecular_Formula>
C27H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.266445

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
  1 17  1  0
  8 18  2  0
 16 18  1  0
  6 19  1  0
  7 19  1  0
 12 20  1  0
 16 20  2  0
 21  9  1  1
 10 22  1  0
 22 17  1  1
 23 11  1  1
 21 23  1  0
 24 13  1  1
 21 24  1  0
 25  2  1  1
 14 25  1  0
 18 25  1  0
 24 25  1  0
 26  3  1  1
 15 26  1  0
 22 26  1  0
 23 26  1  0
 17 27  2  0
 19 28  1  0
 20 28  1  0
M  END
> <Source_Id>
D05680

> <Synonyms>
Quingestrone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quingestrone (USAN/INN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C=C(CC[C@]4(C)[C@@H]3CC[C@]12C)OC5CCCC5

> <MMDid>
34363

> <Molecular_Formula>
C26H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.28718

$$$$

  SciTegic01210910592D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 26  1  0
 27 28  2  0
 26 29  1  0
 27 29  1  0
 28 30  1  0
 25 31  1  0
 26 32  1  1
 27 33  1  0
 28 34  1  0
 30 35  2  0
 29 36  1  1
 30 36  1  0
 37 38  1  0
 39 40  2  0
 38 41  1  0
 39 41  1  0
 40 42  1  0
 37 43  1  0
 38 44  1  1
 39 45  1  0
 40 46  1  0
 42 47  2  0
 41 48  1  1
 42 48  1  0
M  END
> <Source_Id>
D05681

> <Synonyms>
Quinine ascorbate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinine ascorbate (USAN)

> <Canonical_Smiles>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1.OC[C@@H](O)[C@@H]5OC(=O)C(=C5O)O.OC[C@@H](O)[C@@H]6OC(=O)C(=C6O)O

> <MMDid>
34364

> <Molecular_Formula>
C32H40N2O14

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.247958

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
 10  4  1  1
  7 10  1  0
  8 11  1  0
  9 11  2  0
  7 12  1  0
 11 12  1  0
 13  8  1  1
 10 13  1  0
  9 14  1  0
 12 15  2  0
 14 15  1  0
  5 16  1  0
  6 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D05682

> <Synonyms>
Quinpirole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinpirole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCN1CCC[C@H]2Cc3n[nH]cc3C[C@H]12

> <MMDid>
34365

> <Molecular_Formula>
C13H22ClN3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.15022471

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  1  9  1  0
  2  9  1  0
  5 10  1  0
  4 11  1  0
 10 11  2  0
  6 12  1  0
  8 13  1  0
 10 13  1  0
 11 14  1  0
 12 14  2  0
  7 15  2  0
 14 15  1  0
  8 16  1  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 21 22  2  0
 23 24  2  0
 21 25  1  0
 19 27  1  0
 20 27  1  0
 23 28  1  0
 22 29  1  0
 28 29  2  0
 24 30  1  0
 26 31  1  0
 28 31  1  0
 29 32  1  0
 30 32  2  0
 25 33  2  0
 32 33  1  0
 26 34  1  0
 27 34  1  0
 30 35  1  0
 31 36  1  0
 37 41  1  0
 38 41  1  0
 39 41  2  0
 40 41  2  0
M  END
> <Source_Id>
D05683

> <Synonyms>
Quinterenol sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinterenol sulfate (USAN)

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(O)c2ncccc12.CC(C)NCC(O)c3ccc(O)c4ncccc34.OS(=O)(=O)O

> <MMDid>
34366

> <Molecular_Formula>
C28H38N4O8S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.241037

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
  5 12  2  0
  6 12  1  0
 11 13  1  0
  7 14  1  0
  8 14  1  0
 12 14  1  0
 13 14  1  0
  1 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  1  0
 13 16  2  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 23 25  1  0
 24 26  1  0
 21 28  2  0
 22 28  1  0
 27 29  1  0
 23 30  1  0
 24 30  1  0
 28 30  1  0
 29 30  1  0
 17 31  1  0
 25 31  1  0
 26 31  1  0
 27 31  1  0
 29 32  2  0
M  CHG  4  15   1  31   1  33  -1  34  -1
M  END
> <Source_Id>
D05684

> <Synonyms>
Quinuclium bromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinuclium bromide (USAN)

> <Canonical_Smiles>
O.[Br-].[Br-].C[N+]12CCC(CC1)(C(=O)C2)c3ccccc3.C[N+]45CCC(CC4)(C(=O)C5)c6ccccc6

> <MMDid>
34367

> <Molecular_Formula>
C28H38Br2N2O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.1249182

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  3 11  2  0
  5 11  1  0
  4 12  2  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
  8 14  1  0
 12 15  1  0
 13 15  2  0
  9 16  1  0
 10 16  1  0
 13 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
D05685

> <Synonyms>
Quipazine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quipazine maleate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.C1CN(CCN1)c2ccc3ccccc3n2

> <MMDid>
34368

> <Molecular_Formula>
C17H19N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.137557

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D05689

> <Synonyms>
Racepinephrine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Racepinephrine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CNCC(O)c1ccc(O)c(O)c1

> <MMDid>
34369

> <Molecular_Formula>
C9H14ClNO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.06622171

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 15 18  1  0
 12 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source_Id>
D05691

> <Synonyms>
Ractopamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ractopamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(CCc1ccc(O)cc1)NCC(O)c2ccc(O)cc2

> <MMDid>
34370

> <Molecular_Formula>
C18H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.14447171

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  9  1  1  1
  5 10  1  0
  7 10  2  0
  6 11  2  0
  7 11  1  0
  2 12  1  0
  3 12  1  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 11 14  1  0
  9 15  1  0
 12 15  1  0
 13 16  1  1
  8 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D05692

> <Synonyms>
Radafaxine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Radafaxine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2

> <MMDid>
34371

> <Molecular_Formula>
C13H19Cl2NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.07928442

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  1 10  2  0
  2 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  1  0
  9 12  2  0
  4 13  2  0
  5 13  1  0
  7 14  1  0
  9 15  1  0
  8 16  2  0
  6 17  1  0
 15 17  2  0
 14 18  2  0
 16 18  1  0
 14 19  1  0
 10 20  1  0
 15 21  1  0
 11 22  1  0
 16 23  1  0
 12 24  1  0
 19 24  2  0
 18 25  1  0
 19 26  1  0
 13 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D05693

> <Synonyms>
Rafoxanide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rafoxanide (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c3cc(I)cc(I)c3O

> <MMDid>
34372

> <Molecular_Formula>
C19H11Cl2I2NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.82053542

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  1  8  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  6 12  2  0
  8 13  2  0
  9 13  1  0
  9 14  1  0
 10 15  2  0
 13 15  1  0
  2 16  1  0
 11 16  1  0
 12 16  1  0
 10 17  1  0
 11 18  2  0
  7 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D05694

> <Synonyms>
Ralitoline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ralitoline (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CS/C/1=C\C(=Nc2c(C)cccc2Cl)O

> <MMDid>
34373

> <Molecular_Formula>
C13H13ClN2O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.03862671

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  1  5  1  0
  6  3  1  1
  5  6  1  0
  1  7  1  0
  4  8  1  0
  4 10  1  0
  5 11  1  1
  8 12  2  0
  9 12  1  0
  2 13  1  0
  7 13  1  1
  9 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  2  0
  6 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D05695

> <Synonyms>
Raluridine (USAN)
 935U-83

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Raluridine (USAN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1F)N2C=C(Cl)C(=NC2=O)O

> <MMDid>
34374

> <Molecular_Formula>
C9H10ClFN2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.03131391

$$$$

  SciTegic01210910592D

 35 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Bi  0  1
  4  5  1  0
  6  7  1  0
  4 11  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
  9 13  2  0
  1 14  1  0
 13 14  1  0
  6 15  1  0
 13 15  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 11 20  1  0
 12 20  1  0
  7 21  1  0
 10 21  1  0
 22 24  1  0
 23 25  1  0
 22 27  1  0
 23 27  1  0
 26 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
 26 32  2  0
 26 33  1  0
 27 34  1  0
M  CHG  4  29  -1  31  -1  33  -1  35   3
M  END
> <Source_Id>
D05699

> <Synonyms>
Ranitidine bismuth citrate (USAN)
 Tritec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranitidine bismuth citrate (USAN)

> <Canonical_Smiles>
[Bi+3].CN\C(=C/N(=O)=O)\NCCSCc1oc(CN(C)C)cc1.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
34375

> <Molecular_Formula>
C19H27BiN4O10S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.125175

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 11 13  1  0
 12 14  1  0
  1 18  1  0
  7 18  1  0
  2 19  1  0
  8 19  2  0
 15 20  1  0
 17 20  1  0
  9 21  2  0
 10 22  2  0
 21 22  1  0
 16 23  1  0
 18 24  2  0
 19 24  1  0
 23 25  2  0
 24 25  1  0
 11 26  1  0
 12 26  1  0
 15 26  1  0
 13 27  1  0
 14 27  1  0
 16 27  1  0
 20 28  1  0
 23 29  1  0
  3 30  1  0
 21 30  1  0
 17 31  1  0
 22 31  1  0
M  END
> <Source_Id>
D05700

> <Synonyms>
Ranolazine (USAN/INN)
 Ranexa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranolazine (USAN/INN)

> <Canonical_Smiles>
COc1ccccc1OCC(O)CN2CCN(CC(=Nc3c(C)cccc3C)O)CC2

> <MMDid>
34376

> <Molecular_Formula>
C24H33N3O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.247107

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
 11 13  1  0
 12 14  1  0
  1 18  1  0
  7 18  1  0
  2 19  1  0
  8 19  2  0
 15 20  1  0
 17 20  1  0
  9 21  2  0
 10 22  2  0
 21 22  1  0
 16 23  1  0
 18 24  2  0
 19 24  1  0
 23 25  2  0
 24 25  1  0
 11 26  1  0
 12 26  1  0
 15 26  1  0
 13 27  1  0
 14 27  1  0
 16 27  1  0
 20 28  1  0
 23 29  1  0
  3 30  1  0
 21 30  1  0
 17 31  1  0
 22 31  1  0
M  END
> <Source_Id>
D05701

> <Synonyms>
Ranolazine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranolazine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1ccccc1OCC(O)CN2CCN(CC(=Nc3c(C)cccc3C)O)CC2

> <MMDid>
34377

> <Molecular_Formula>
C24H35Cl2N3O4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.20046242

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  6  2  0
  2  7  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 10 18  1  0
 11 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
  3 26  1  0
 27 14  1  1
 23 27  1  0
 28 15  1  1
 29 16  1  1
 28 29  1  0
 30 24  1  1
 28 30  1  0
 25 31  1  0
 24 32  1  0
 23 33  1  0
 31 33  1  0
  7 34  1  0
 32 35  1  0
 36  4  1  1
 17 36  1  0
 30 36  1  0
 35 36  1  0
 37  5  1  1
 25 37  1  0
 27 37  1  0
 29 37  1  0
 18 38  1  0
 19 38  1  0
 31 38  1  1
 20 39  1  0
 21 39  1  0
 22 39  1  0
 32 39  1  1
 26 40  2  0
 34 41  2  0
 26 42  1  0
 33 42  1  1
 34 43  1  0
 35 43  1  1
M  CHG  2  39   1  44  -1
M  END
> <Source_Id>
D05703

> <Synonyms>
Rapacuronium bromide (USAN/INN)
 Raplon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rapacuronium bromide (USAN/INN)

> <Canonical_Smiles>
[Br-].CCC(=O)O[C@@H]1[C@@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](OC(=O)C)[C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)N5CCCCC5)[N+]6(CC=C)CCCCC6

> <MMDid>
34378

> <Molecular_Formula>
C37H61BrN2O4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.3814706

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  7 12  1  0
  4 13  1  0
  8 13  2  0
 12 14  2  0
 13 14  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 15 19  1  0
M  END
> <Source_Id>
D05708

> <Synonyms>
Recainam hydrochloride (USAN)
 Vanorm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Recainam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCCCN=C(O)Nc1c(C)cccc1C

> <MMDid>
34379

> <Molecular_Formula>
C15H26ClN3O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.17643971

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  7 12  1  0
  4 13  1  0
  8 13  2  0
 12 14  2  0
 13 14  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 15 19  1  0
 21 23  1  0
 22 24  2  0
 20 25  1  0
 21 25  2  0
 22 25  1  0
 23 26  2  0
 24 26  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  2  0
M  END
> <Source_Id>
D05709

> <Synonyms>
Recainam tosylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Recainam tosylate (USAN)

> <Canonical_Smiles>
CC(C)NCCCN=C(O)Nc1c(C)cccc1C.Cc2ccc(cc2)S(=O)(=O)O

> <MMDid>
34380

> <Molecular_Formula>
C22H33N3O4S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.219178

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 11  1  0
  9 11  2  0
  3 12  2  0
  9 13  1  0
  4 14  2  0
 12 14  1  0
  6 15  1  0
 13 15  2  0
 10 16  1  0
 12 17  1  0
 13 17  1  0
 11 19  1  0
 14 20  1  0
  7 21  1  0
 17 21  2  0
 16 22  1  0
 18 22  2  0
  8 23  1  0
 15 23  1  0
 18 23  1  0
 16 24  2  0
 10 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D05710

> <Synonyms>
Reclazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Reclazepam (USAN/INN)

> <Canonical_Smiles>
Clc1ccc2N(CCN=C(c3ccccc3Cl)c2c1)C4=NC(=O)CO4

> <MMDid>
34381

> <Molecular_Formula>
C18H13Cl2N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.03848242

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  2  0
  7  4  1  1
  7  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
  6 13  1  0
 10 14  1  0
 11 16  1  0
  1 17  1  0
 13 17  2  0
  5 18  2  0
  8 18  1  0
  2 19  2  0
 11 20  1  0
 15 20  2  0
 12 21  2  0
 15 21  1  0
  5 22  1  0
 12 22  1  0
 14 22  1  1
  3 23  1  0
 15 23  1  0
 19 23  1  0
  4 24  1  0
  9 25  1  1
 10 26  1  1
 13 27  1  0
  7 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D05711

> <Synonyms>
Regadenoson (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Regadenoson (USAN/INN)

> <Canonical_Smiles>
CN=C(O)c1cnn(c1)c2nc(N)c3ncn([C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2

> <MMDid>
34382

> <Molecular_Formula>
C15H18N8O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.140017

$$$$

  SciTegic01210910592D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 13  1  0
 14 15  2  0
 16 17  1  0
  2 23  1  0
 14 23  1  0
 18 23  2  0
  3 24  1  0
 19 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 16 29  1  0
 19 29  1  0
 18 30  1  0
 22 30  1  0
 15 31  1  0
 24 31  1  0
 20 32  1  0
 25 32  1  0
 13 33  1  0
 30 33  1  0
 20 34  1  0
 21 35  1  0
 26 37  1  0
 36 38  1  0
 25 39  1  0
 29 39  1  0
 27 40  1  0
 36 40  1  0
 37 41  1  0
 41 42  1  0
 28 43  1  0
 38 44  1  0
 42 45  1  0
  8 46  1  0
 21 46  1  0
 43 46  1  0
  9 47  1  0
 10 47  1  0
 36 47  1  0
 17 48  1  0
 31 49  2  0
 32 50  1  0
 34 51  2  0
 37 52  1  0
 38 53  1  0
 43 54  1  0
 46 55  1  0
 11 56  1  0
 41 56  1  0
 12 57  1  0
 42 57  1  0
 22 58  1  0
 45 58  1  0
 28 59  1  0
 35 59  1  0
 26 60  1  0
 45 60  1  0
 27 61  1  0
 44 61  1  0
 33 62  1  0
 34 62  1  0
 35 63  1  0
 40 63  1  0
 39 64  1  0
 44 64  1  0
M  END
> <Source_Id>
D05713

> <Synonyms>
Relomycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Relomycin (USAN/INN)

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CCO)CC(C)C(=O)\C=C\C(=C\C1COC4OC(C)C(O)C(OC)C4OC)\C

> <MMDid>
34383

> <Molecular_Formula>
C46H79NO17

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.534804

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
 10 15  2  0
 11 15  1  0
 13 16  1  0
  1 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  2  0
 17 19  1  0
 16 20  1  0
M  END
> <Source_Id>
D05714

> <Synonyms>
Remacemide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Remacemide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(Cc1ccccc1)(N=C(O)CN)c2ccccc2

> <MMDid>
34384

> <Molecular_Formula>
C17H21ClN2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.13424071

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  7 10  1  0
  8 11  1  0
  5 12  1  0
  9 13  2  0
  6 14  1  0
  9 16  1  0
 15 17  2  0
 10 19  2  0
 11 19  1  0
 15 19  1  0
 20 12  1  1
 21 13  1  1
 20 21  1  0
 18 22  1  0
 20 22  1  0
 18 23  1  0
 21 23  1  0
 14 24  1  0
  1 25  1  0
 16 25  1  0
 17 25  1  0
 22 26  2  0
 23 27  1  1
 24 28  2  0
 25 29  1  0
  2 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D05715

> <Synonyms>
Remiprostol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Remiprostol (USAN/INN)

> <Canonical_Smiles>
COC(=O)CC\C=C/CC[C@H]1[C@H](\C=C\CC(C)(O)\C=C\C2=CCCC2)[C@@H](O)CC1=O

> <MMDid>
34385

> <Molecular_Formula>
C25H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.256275

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
 10 11  2  0
 12 13  1  0
  2 18  1  0
 10 18  1  0
 14 18  2  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 14 20  1  0
 21  5  1  1
 16 21  1  0
 22  6  1  1
 23 12  1  1
 15 23  1  0
 16 24  1  0
 11 25  1  0
 19 25  1  0
 17 26  1  0
 22 26  1  0
 27  9  1  1
 20 27  1  0
 17 28  1  0
 24 29  1  0
 22 30  1  0
 23 30  1  0
 29 31  1  0
  7 32  1  0
  8 32  1  0
 24 32  1  1
 13 33  2  0
 25 34  2  0
 26 35  1  1
 28 36  2  0
 29 37  1  1
 21 38  1  0
 31 38  1  0
 27 39  1  0
 28 39  1  0
 30 40  1  1
 31 40  1  1
M  END
> <Source_Id>
D05717

> <Synonyms>
Repromicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Repromicin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H](CC=O)C[C@H](C)C(=O)\C=C\C(=C\[C@H]1C)\C

> <MMDid>
34386

> <Molecular_Formula>
C31H51NO8

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
565.361469

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  6 11  2  0
  7 11  1  0
  6 12  1  0
  8 12  2  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 11 14  1  0
 15 16  2  0
 15 17  1  0
  4 19  1  0
  9 19  1  0
 10 20  2  0
 16 20  1  0
  1 21  1  0
 16 21  1  0
 18 21  1  0
  2 22  1  0
 17 22  1  0
 18 22  1  0
  5 23  1  0
 10 23  1  0
 15 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 17 27  2  0
 18 28  2  0
M  END
> <Source_Id>
D05718

> <Synonyms>
Reproterol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Reproterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1C(=O)N(C)c2ncn(CCCNCC(O)c3cc(O)cc(O)c3)c2C1=O

> <MMDid>
34387

> <Molecular_Formula>
C18H24ClN5O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.14659771

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  8 16  1  0
 14 16  2  0
 10 17  1  0
 14 17  1  0
 18  9  1  1
 19 11  1  1
 18 19  1  0
 15 20  1  0
  6 21  1  0
  7 22  1  0
 23 18  1  1
 20 23  1  0
 24  3  1  1
 12 24  1  0
 16 24  1  0
 23 24  1  0
 25  4  1  1
 15 25  1  0
 19 25  1  0
 13 26  1  0
 21 26  1  0
 25 26  1  0
 17 27  2  0
 20 28  1  1
 21 29  2  0
 22 30  2  0
 22 31  1  0
 26 31  1  1
M  END
> <Source_Id>
D05719

> <Synonyms>
Resocortol butyrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Resocortol butyrate (USAN)

> <Canonical_Smiles>
CCCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)CC

> <MMDid>
34388

> <Molecular_Formula>
C26H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.271925

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  2  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
 18  2  1  1
 10 18  1  0
 19  3  1  1
 20  8  1  1
 14 20  1  0
 21  9  1  1
 15 21  1  0
 14 22  1  0
 15 22  1  0
 11 23  1  0
 16 24  1  0
 17 25  1  0
 26 23  1  1
 19 27  1  0
 28  4  1  1
  7 28  1  0
 16 28  1  0
 27 28  1  0
 29  5  1  1
 18 29  1  0
 24 29  1  0
 26 29  1  0
 30 12  1  1
 13 30  1  0
 19 30  1  0
 26 30  1  0
  6 31  1  0
 20 31  1  0
 21 31  1  0
 23 32  2  0
 25 33  2  0
 27 34  1  1
 24 35  1  1
 25 35  1  0
 17 36  1  0
 22 36  1  0
M  END
> <Source_Id>
D05720

> <Synonyms>
Retapamulin (USAN/INN)
 Altabax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Retapamulin (USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC[C@@]23CCC(=O)[C@@H]2[C@@]1(C)[C@H](C[C@@](C)(C=C)[C@H](O)[C@H]3C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C

> <MMDid>
34389

> <Molecular_Formula>
C30H47NO4S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.32258

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
 14 15  2  0
  3 16  1  0
  6 17  2  0
 12 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
  7 20  2  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 23  1  0
 15 24  1  0
 22 24  2  0
 19 25  1  0
 22 25  1  0
 21 26  2  0
 22 26  1  0
 13 27  1  0
 16 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D05722

> <Synonyms>
Revaprazan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Revaprazan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C

> <MMDid>
34390

> <Molecular_Formula>
C22H24ClFN4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.16735191

$$$$

  SciTegic01210910592D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  1
 12 23  1  1
 14 24  1  1
 16 25  1  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  CHG  2  25  -1  32   1
M  END
> <Source_Id>
D05725

> <Synonyms>
Riboflavin 5'-phosphate sodium (USP)
 Riboflavin 5'-phosphate sodium dihydrate
 Riboflavin sodium phosphate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Riboflavin 5'-phosphate sodium (USP)

> <Canonical_Smiles>
O.O.[Na+].Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C)[O-]

> <MMDid>
34391

> <Molecular_Formula>
C17H24N4NaO11P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.107693

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  8  1  0
  2  8  1  0
  3  8  2  0
  9  5  1  1
  9 11  1  0
 11 12  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
  4 16  1  0
 13 16  1  0
  6 17  2  0
 13 17  1  0
  6 18  1  0
 14 18  2  0
  7 19  2  0
 10 19  1  0
  7 20  1  0
 14 20  1  0
 15 20  1  1
  5 21  1  0
 11 22  1  1
 12 23  1  1
  9 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D05726

> <Synonyms>
Riboprine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Riboprine (USAN/INN)

> <Canonical_Smiles>
CC(=CCNc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C

> <MMDid>
34392

> <Molecular_Formula>
C15H21N5O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.159355

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  1  8  1  0
  4  9  1  0
  2 10  1  0
  5 13  1  0
 11 13  2  0
  6 14  1  0
 12 14  2  0
  7 15  2  0
 11 15  1  0
  8 16  1  0
 13 17  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  9 22  2  0
 12 22  1  0
 17 23  2  0
 16 24  2  0
 16 25  1  0
 10 26  1  0
 23 26  1  0
M  END
> <Source_Id>
D05727
DB01207

> <Synonyms>
Ridogrel (USAN/INN)
Ridogrel

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Ridogrel (USAN/INN)

> <Canonical_Smiles>
OC(=O)CCCCO\N=C(\c1cccnc1)/c2cccc(c2)C(F)(F)F

> <MMDid>
34393

> <Molecular_Formula>
C18H17F3N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.1191276

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  4  7  1  0
  3  8  1  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  2  0
 17 19  1  0
 18 20  1  0
 21 22  1  0
  9 27  2  0
 10 27  1  0
 24 27  1  0
 11 28  2  0
 12 28  1  0
 13 29  2  0
 14 29  1  0
 28 29  1  0
  5 30  1  0
 26 30  1  0
 15 31  2  0
 16 31  1  0
 17 32  1  0
 18 32  1  0
  6 33  2  0
  7 34  2  0
  8 35  2  0
 33 35  1  0
 23 36  1  0
 33 36  1  0
 25 37  1  0
 23 38  2  0
 30 39  2  0
 34 39  1  0
 31 40  1  0
 34 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 40 45  1  0
 19 46  1  0
 20 46  1  0
 21 46  1  0
 24 47  1  0
 32 47  1  0
 37 47  1  0
 25 48  1  0
 35 48  1  0
 38 48  1  0
 36 49  2  0
 37 50  2  0
  1 51  1  0
 22 51  1  0
 26 52  1  0
 38 52  1  0
M  END
> <Source_Id>
D05728

> <Synonyms>
Rilapladib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rilapladib (USAN)

> <Canonical_Smiles>
COCCN1CCC(CC1)N(Cc2ccc(cc2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=CC(=O)c5ccccc45)SCc6cccc(F)c6F

> <MMDid>
34394

> <Molecular_Formula>
C40H38F5N3O3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
3

> <O_Count>
3

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.255404

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  1  0
  9 10  2  0
 14  2  1  1
 11 14  1  0
  7 15  1  0
 12 15  2  0
  9 16  1  0
 12 16  1  0
 17  8  1  1
 18 11  1  1
 17 18  1  0
 13 19  1  0
  6 20  1  0
 21 17  1  1
 19 21  1  0
 22  3  1  1
 10 22  1  0
 15 22  1  0
 21 22  1  0
 23  4  1  1
 13 23  1  0
 18 23  1  0
 24  5  1  1
 14 24  1  0
 20 24  1  0
 23 24  1  0
 16 25  2  0
 19 26  1  1
 20 27  2  0
M  END
> <Source_Id>
D05729

> <Synonyms>
Rimexolone (USP/INN)
 Vexol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rimexolone (USP/INN)

> <Canonical_Smiles>
CCC(=O)[C@@]1(C)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
34395

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  4  8  1  0
  7  8  2  0
  9  3  1  1
  5 10  1  0
  7 11  1  0
 10 11  2  0
  8 12  1  0
  9 12  1  0
  6 13  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  1
M  END
> <Source_Id>
D05730

> <Synonyms>
Rimiterol hydrobromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rimiterol hydrobromide (USAN)

> <Canonical_Smiles>
Br.O[C@@H]([C@@H]1CCCCN1)c2ccc(O)c(O)c2

> <MMDid>
34396

> <Molecular_Formula>
C12H18BrNO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.0470066

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  3 11  1  0
  4 12  1  0
  1 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  1  0
 13 17  2  0
 13 18  1  0
 10 19  1  0
 18 19  2  0
 14 20  1  0
 14 21  2  0
 15 21  1  0
 20 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
 20 26  2  0
 22 27  2  0
 11 28  1  0
 12 28  1  0
 27 28  1  0
 19 29  1  0
 21 29  1  0
 26 29  1  0
 22 30  1  0
M  END
> <Source_Id>
D05731

> <Synonyms>
Rimonabant (USAN/INN)
 Acomplia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rimonabant (USAN/INN)

> <Canonical_Smiles>
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=NN4CCCCC4)O

> <MMDid>
34397

> <Molecular_Formula>
C22H21Cl3N4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.07809413

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
 10 12  2  0
  4 13  1  0
 10 14  1  0
  9 15  1  0
 17 11  1  1
 18 12  1  1
 17 18  1  0
 16 19  1  0
 17 19  1  0
 16 20  1  0
 18 20  1  0
  2 21  1  0
 13 21  1  0
 14 21  1  0
 15 22  1  0
 19 23  2  0
 20 24  1  1
 21 25  1  0
M  END
> <Source_Id>
D05732

> <Synonyms>
Rioprostil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rioprostil (USAN/INN)

> <Canonical_Smiles>
CCCCC(C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCCO

> <MMDid>
34398

> <Molecular_Formula>
C21H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.27701

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  2 10  1  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  2  0
 14 15  1  0
  9 16  1  0
 14 16  2  0
 12 17  2  0
 13 17  1  0
 10 18  2  0
  3 19  1  0
 15 19  1  0
 18 19  1  0
 12 20  1  0
M  END
> <Source_Id>
D05733

> <Synonyms>
Ripazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ripazepam (USAN/INN)

> <Canonical_Smiles>
CCn1nc(C)c2N=C(O)CN=C(c3ccccc3)c12

> <MMDid>
34399

> <Molecular_Formula>
C15H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.132411

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
  7 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D05735

> <Synonyms>
Risocaine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Risocaine (USAN)

> <Canonical_Smiles>
CCCOC(=O)c1ccc(N)cc1

> <MMDid>
34400

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
 11 18  1  0
 13 18  1  0
  5 23  1  0
 17 23  1  0
 19 23  2  0
 20 23  2  0
 15 24  1  0
 18 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
D05736

> <Synonyms>
Risotilide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Risotilide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
34401

> <Molecular_Formula>
C15H28ClN3O4S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.12097671

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  2  0
M  END
> <Source_Id>
D05737

> <Synonyms>
Ristianol phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ristianol phosphate (USAN)

> <Canonical_Smiles>
OCCSCc1ccncc1.OP(=O)(O)O

> <MMDid>
34402

> <Molecular_Formula>
C8H14NO5PS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.033032

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  2  0
  1 18  1  0
  2 19  2  0
  3 19  1  0
  4 20  2  0
  5 20  1  0
 10 21  1  0
 11 21  1  0
  6 22  2  0
  7 22  1  0
  8 23  2  0
  9 23  1  0
 12 24  1  0
 18 24  2  0
 19 25  1  0
 20 25  1  0
 21 25  2  0
 24 26  1  0
 22 28  1  0
 23 29  1  0
 18 30  1  0
 27 30  2  0
 13 31  1  0
 14 31  1  0
 15 31  1  0
 16 32  1  0
 26 32  1  0
 27 32  1  0
 26 33  2  0
 17 34  1  0
 27 34  1  0
M  END
> <Source_Id>
D05738

> <Synonyms>
Ritanserin (USAN/INN)
 Tiserton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ritanserin (USAN/INN)

> <Canonical_Smiles>
CC1=C(CCN2CCC(=C(c3ccc(F)cc3)c4ccc(F)cc4)CC2)C(=O)N5C=CSC5=N1

> <MMDid>
34403

> <Molecular_Formula>
C27H25F2N3OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.1686394

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  3 12  2  0
  4 12  1  0
  9 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
 10 16  1  0
 15 16  2  0
  9 17  1  0
 11 18  1  0
 17 19  1  0
 15 21  1  0
 18 21  2  0
 19 22  2  0
 20 22  1  0
  1 23  1  0
 16 23  1  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
  2 26  1  0
 14 26  1  0
 11 27  1  0
 13 27  1  0
 17 28  1  0
 20 28  1  0
M  END
> <Source_Id>
D05739

> <Synonyms>
Rivoglitazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rivoglitazone (USAN/INN)

> <Canonical_Smiles>
COc1ccc2nc(COc3ccc(CC4SC(=O)N=C4O)cc3)n(C)c2c1

> <MMDid>
34404

> <Molecular_Formula>
C20H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.109628

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  9 12  1  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 13 14  1  0
  4 15  1  0
 14 15  2  0
 10 16  1  0
 11 16  2  0
  8 17  1  0
 15 17  1  0
 10 18  2  0
  1 19  1  0
  2 19  1  0
  6 19  1  0
  9 20  1  0
 11 20  1  0
 18 20  1  0
 23 24  2  0
 25 26  1  0
 23 32  1  0
 27 32  2  0
 29 32  1  0
 25 33  1  0
 28 33  2  0
 27 34  1  0
 33 34  1  0
 24 35  1  0
 34 35  2  0
 30 36  1  0
 31 36  2  0
 28 37  1  0
 35 37  1  0
 30 38  2  0
 21 39  1  0
 22 39  1  0
 26 39  1  0
 29 40  1  0
 31 40  1  0
 38 40  1  0
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
M  END
> <Source_Id>
D05740

> <Synonyms>
Rizatriptan sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rizatriptan sulfate (USAN)

> <Canonical_Smiles>
O.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN(C)CCc4c[nH]c5ccc(Cn6cncn6)cc45.OS(=O)(=O)O

> <MMDid>
34405

> <Molecular_Formula>
C30H42N10O5S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
10

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.306036

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
  9 19  2  0
 10 20  2  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D05741

> <Synonyms>
Robenidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Robenidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Clc1ccc(\C=N\NC(=N)N\N=C\c2ccc(Cl)cc2)cc1

> <MMDid>
34406

> <Molecular_Formula>
C15H14Cl3N5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.03147813

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  6  8  1  0
  6 10  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  7 14  2  0
 12 14  1  0
  1 15  1  0
  2 15  1  0
  8 15  1  0
  3 16  1  0
  9 16  1  0
 13 16  1  0
 10 17  1  0
 12 17  1  0
 13 18  2  0
M  END
> <Source_Id>
D05742

> <Synonyms>
Rocastine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rocastine hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.CN(C)CCC1CN(C)C(=S)c2cccnc2O1

> <MMDid>
34407

> <Molecular_Formula>
C13H22ClN3O2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.11212571

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  3  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  4 11  1  0
 10 12  1  0
  1 13  1  0
  5 13  1  0
 14  6  1  1
  7 14  1  0
  8 15  2  0
 16  9  1  1
 14 16  1  0
 10 17  1  0
 13 18  2  0
 15 18  1  0
 15 19  1  0
 17 20  2  0
 18 20  1  0
 11 21  1  0
 12 21  1  0
 16 21  1  0
 17 22  1  0
M  END
> <Source_Id>
D05743

> <Synonyms>
Rodocaine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rodocaine (USAN)

> <Canonical_Smiles>
Cc1cccc(Cl)c1N=C(O)CCN2CCC[C@@H]3CCC[C@@H]23

> <MMDid>
34408

> <Molecular_Formula>
C18H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.16554071

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  5 10  2  0
  6 11  2  0
  7 12  2  0
  4 13  1  0
  5 14  1  0
 13 14  2  0
 11 15  1  0
 12 15  1  0
 10 16  1  0
 11 18  1  0
 12 19  1  0
 17 20  1  0
 17 21  1  0
  6 22  1  0
  7 22  1  0
 15 23  2  0
 16 23  1  0
 16 24  2  0
  8 25  1  0
 14 25  1  0
 13 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D05744

> <Synonyms>
Roflumilast (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roflumilast (JAN/USAN/INN)

> <Canonical_Smiles>
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)N=C3C(=CNC=C3Cl)Cl

> <MMDid>
34409

> <Molecular_Formula>
C17H14Cl2F2N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.03495482

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  1  8  1  0
  3  8  1  0
M  END
> <Source_Id>
D05745

> <Synonyms>
Roflurane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roflurane (USAN/INN)

> <Canonical_Smiles>
COC(F)(F)C(F)Br

> <MMDid>
34410

> <Molecular_Formula>
C3H4BrF3O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.9397622

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  4  9  2  0
  5  9  1  0
  3 10  1  0
  2 12  1  0
  6 12  1  0
  9 12  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
 10 15  1  0
 11 16  2  0
M  END
> <Source_Id>
D05746

> <Synonyms>
Rogletimide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rogletimide (USAN/INN)

> <Canonical_Smiles>
CCC1(CCC(=NC1=O)O)c2ccncc2

> <MMDid>
34411

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
 10 12  2  0
 11 12  1  0
  6 13  1  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
 14 16  2  0
 15 16  1  0
  7 17  1  0
  8 17  1  0
  9 17  1  0
 13 18  2  0
  1 19  1  0
 14 19  1  0
  2 20  1  0
 15 20  1  0
  3 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D05747

> <Synonyms>
Roletamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roletamide (USAN/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)\C=C\N2CC=CC2

> <MMDid>
34412

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  6  1  1  1
  3  6  1  0
  7  2  1  1
  4  7  1  0
  5  8  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  5 13  1  0
  6 13  1  0
  7 13  1  0
  8 14  1  0
M  END
> <Source_Id>
D05748

> <Synonyms>
Rolgamidine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rolgamidine (USAN/INN)

> <Canonical_Smiles>
C[C@H]1C=C[C@H](C)N1CC(=NC(=N)N)O

> <MMDid>
34413

> <Molecular_Formula>
C9H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.132411

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
 11 14  1  0
 11 15  1  0
 13 15  2  0
 12 16  1  0
 14 16  2  0
 13 17  1  0
 14 18  1  0
M  END
> <Source_Id>
D05749

> <Synonyms>
Rolicyprine (USAN/INN)
 Cypromin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rolicyprine (USAN/INN)

> <Canonical_Smiles>
OC(=NC1CC1c2ccccc2)C3CCC(=N3)O

> <MMDid>
34414

> <Molecular_Formula>
C14H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.121178

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  8 15  1  0
 13 15  1  0
  9 16  1  0
 14 16  2  0
 10 17  2  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D05750

> <Synonyms>
Rolodine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rolodine (USAN)

> <Canonical_Smiles>
CC1=Nc2[nH]ccc2C(=NCc3ccccc3)N1

> <MMDid>
34415

> <Molecular_Formula>
C14H14N4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.121846

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
  9 12  2  0
 10 13  1  0
  2 15  1  0
  3 15  1  0
 14 15  1  0
 11 16  1  0
  9 17  1  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
  8 20  1  0
 15 20  1  0
 12 21  1  0
 13 21  1  0
M  END
> <Source_Id>
D05751

> <Synonyms>
Romazarit (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Romazarit (USAN/INN)

> <Canonical_Smiles>
Cc1nc(oc1COC(C)(C)C(=O)O)c2ccc(Cl)cc2

> <MMDid>
34416

> <Molecular_Formula>
C15H16ClNO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.07678671

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  2  5  2  0
  6  7  2  0
  2  8  1  0
  4  8  2  0
  1  9  1  0
  4  9  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
 10 12  2  0
 10 13  2  0
  3 14  1  0
  6 14  1  0
M  END
> <Source_Id>
D05752

> <Synonyms>
Ronidazole (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ronidazole (USAN)

> <Canonical_Smiles>
Cn1c(COC(=N)O)ncc1N(=O)=O

> <MMDid>
34417

> <Molecular_Formula>
C6H8N4O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.054556

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 12  1  0
  2 13  1  0
  8 14  1  0
 12 15  1  0
 13 15  1  0
 14 15  1  0
 15 16  2  0
M  END
> <Source_Id>
D05753

> <Synonyms>
Ronnel (USAN)
 Fenclofos (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ronnel (USAN)

> <Canonical_Smiles>
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl

> <MMDid>
34418

> <Molecular_Formula>
C8H8Cl3O3PS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.89973613

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
 13 15  1  0
 14 16  2  0
  8 19  1  0
  8 20  1  0
 17 21  1  0
 18 22  1  0
  9 23  2  0
 10 23  1  0
 17 24  1  0
 18 24  1  0
 23 24  1  0
 11 25  2  0
 12 25  1  0
 13 26  2  0
 14 26  1  0
 15 27  2  0
 16 27  1  0
 25 30  1  0
 26 30  1  0
 28 30  1  0
 29 31  2  0
 30 31  1  0
 19 32  1  0
 21 32  1  0
 22 32  1  0
 20 33  1  0
 28 33  1  0
 29 33  1  0
 28 34  2  0
 29 35  1  0
  1 36  1  0
 27 36  1  0
M  END
> <Source_Id>
D05754

> <Synonyms>
Ropitoin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ropitoin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(cc1)C2(N=C(O)N(CCCN3CCC(CC3)c4ccccc4)C2=O)c5ccccc5

> <MMDid>
34419

> <Molecular_Formula>
C30H34ClN3O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.22886971

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  2  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
 15 17  1  0
 16 18  1  0
  1 20  1  0
  9 20  1  0
 10 21  2  0
 11 21  1  0
 12 22  2  0
 13 22  1  0
 14 23  2  0
 19 23  1  0
 21 24  1  0
 22 24  1  0
 19 25  2  0
 20 26  2  0
 23 26  1  0
 15 27  1  0
 16 27  1  0
 24 27  1  0
 17 28  1  0
 18 28  1  0
 25 28  1  0
M  END
> <Source_Id>
D05755

> <Synonyms>
Ropizine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ropizine (USAN/INN)

> <Canonical_Smiles>
Cc1cccc(\C=N/N2CCN(CC2)C(c3ccccc3)c4ccccc4)n1

> <MMDid>
34420

> <Molecular_Formula>
C24H26N4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.215746

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
 13 16  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  1 19  1  0
 12 19  1  0
 17 19  1  0
  2 20  1  0
 14 20  1  0
 18 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
M  END
> <Source_Id>
D05756

> <Synonyms>
Roquinimex (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roquinimex (USAN/INN)

> <Canonical_Smiles>
CN(C(=O)C1=C(O)c2ccccc2N(C)C1=O)c3ccccc3

> <MMDid>
34421

> <Molecular_Formula>
C18H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.116093

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
 10 12  2  0
 11 13  1  0
  2 17  1  0
 14 17  1  0
 18  3  1  1
 15 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 14 21  1  0
 15 22  1  0
 10 23  1  0
 17 23  1  0
 16 24  1  0
 19 24  1  0
  9 25  1  0
 20 25  1  0
 16 26  1  0
 22 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 27 30  1  0
  6 31  1  0
 12 31  1  0
 29 31  1  0
  7 32  1  0
  8 32  1  0
 22 32  1  1
 13 33  2  0
 23 34  2  0
 24 35  1  0
 26 36  2  0
 27 37  1  1
 18 38  1  0
 30 38  1  0
 25 39  1  0
 26 39  1  0
 28 40  1  0
 30 40  1  1
 29 41  1  0
 31 41  1  0
M  END
> <Source_Id>
D05757

> <Synonyms>
Rosaramicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosaramicin (USAN/INN)

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C3(C)OC3C1C

> <MMDid>
34422

> <Molecular_Formula>
C31H51NO9

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.356384

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 13 15  2  0
 14 16  1  0
  3 20  1  0
 17 20  1  0
 21  4  1  1
 18 21  1  0
  5 22  1  0
  6 23  1  0
 14 24  1  0
 17 24  1  0
 18 25  1  0
 13 26  1  0
 20 26  1  0
 19 27  1  0
 22 27  1  0
 11 28  1  0
 23 28  1  0
 12 29  1  0
 19 30  1  0
 22 31  1  0
 24 31  1  0
 25 32  1  0
 23 33  1  0
 32 34  1  0
  7 35  1  0
 15 35  1  0
 33 35  1  0
  8 36  1  0
  9 36  1  0
 25 36  1  1
 16 37  2  0
 26 38  2  0
 27 39  1  0
 29 40  2  0
 30 41  2  0
 21 42  1  0
 34 42  1  0
 28 43  1  0
 30 43  1  0
 29 44  1  0
 32 44  1  1
 31 45  1  0
 34 45  1  1
 33 46  1  0
 35 46  1  0
M  END
> <Source_Id>
D05758

> <Synonyms>
Rosaramicin butyrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosaramicin butyrate (USAN)

> <Canonical_Smiles>
CCCC(=O)O[C@@H]1[C@@H](OC2C(C)C(O)CC(=O)OC(CC)C(C)C3OC3(C)\C=C\C(=O)C(C)CC2CC=O)O[C@@H](C)C[C@H]1N(C)C

> <MMDid>
34423

> <Molecular_Formula>
C35H57NO10

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.398249

$$$$

  SciTegic01210910592D

 45 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 11  1  0
 12 14  2  0
 13 15  1  0
  3 19  1  0
 16 19  1  0
 20  4  1  1
 17 20  1  0
  5 21  1  0
  6 22  1  0
 13 23  1  0
 16 23  1  0
 17 24  1  0
 12 25  1  0
 19 25  1  0
 18 26  1  0
 21 26  1  0
 10 27  1  0
 22 27  1  0
 11 28  1  0
 18 29  1  0
 21 30  1  0
 23 30  1  0
 24 31  1  0
 22 32  1  0
 31 33  1  0
  7 34  1  0
 14 34  1  0
 32 34  1  0
  8 35  1  0
  9 35  1  0
 24 35  1  1
 15 36  2  0
 25 37  2  0
 26 38  1  0
 28 39  2  0
 29 40  2  0
 20 41  1  0
 33 41  1  0
 27 42  1  0
 29 42  1  0
 28 43  1  0
 31 43  1  1
 30 44  1  0
 33 44  1  1
 32 45  1  0
 34 45  1  0
M  END
> <Source_Id>
D05759

> <Synonyms>
Rosaramicin propionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosaramicin propionate (USAN)

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2OC(=O)CC)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C3(C)OC3C1C

> <MMDid>
34424

> <Molecular_Formula>
C34H55NO10

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
637.382599

$$$$

  SciTegic01210910592D

 47 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  9  1  0
 10 12  2  0
 11 13  1  0
  2 17  1  0
 14 17  1  0
 18  3  1  1
 15 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 14 21  1  0
 15 22  1  0
 10 23  1  0
 17 23  1  0
 16 24  1  0
 19 24  1  0
  9 25  1  0
 20 25  1  0
 16 26  1  0
 22 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 27 30  1  0
  6 31  1  0
 12 31  1  0
 29 31  1  0
  7 32  1  0
  8 32  1  0
 22 32  1  1
 13 33  2  0
 23 34  2  0
 24 35  1  0
 26 36  2  0
 27 37  1  1
 18 38  1  0
 30 38  1  0
 25 39  1  0
 26 39  1  0
 28 40  1  0
 30 40  1  1
 29 41  1  0
 31 41  1  0
 43 47  1  0
 44 47  1  0
 45 47  1  0
 46 47  2  0
M  CHG  2  42   1  43  -1
M  END
> <Source_Id>
D05760

> <Synonyms>
Rosaramicin sodium phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosaramicin sodium phosphate (USAN)

> <Canonical_Smiles>
[Na+].CCC1OC(=O)CC(O)C(C)C(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C3(C)OC3C1C.OP(=O)(O)[O-]

> <MMDid>
34425

> <Molecular_Formula>
C31H53NNaO13P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.315226

$$$$

  SciTegic01210910592D

 61 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
 10 12  2  0
 11 13  1  0
  2 17  1  0
 14 17  1  0
 18  3  1  1
 15 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 14 21  1  0
 15 22  1  0
 10 23  1  0
 17 23  1  0
 16 24  1  0
 19 24  1  0
  9 25  1  0
 20 25  1  0
 16 26  1  0
 22 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 27 30  1  0
  6 31  1  0
 12 31  1  0
 29 31  1  0
  7 32  1  0
  8 32  1  0
 22 32  1  1
 13 33  2  0
 23 34  2  0
 24 35  1  0
 26 36  2  0
 27 37  1  1
 18 38  1  0
 30 38  1  0
 25 39  1  0
 26 39  1  0
 28 40  1  0
 30 40  1  1
 29 41  1  0
 31 41  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
M  END
> <Source_Id>
D05761

> <Synonyms>
Rosaramicin stearate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosaramicin stearate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O.CCC1OC(=O)CC(O)C(C)C(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C3(C)OC3C1C

> <MMDid>
34426

> <Molecular_Formula>
C49H87NO11

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.627914

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Sn  0  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 22  9  1  1
 10 23  1  0
 19 23  2  0
 11 24  1  0
 20 24  2  0
 12 25  1  0
 21 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 20 28  1  0
 17 29  2  0
 19 29  1  0
 18 30  2  0
 22 30  1  0
 16 31  1  0
 23 31  1  0
 18 32  1  0
 24 32  1  0
 17 33  1  0
 25 33  2  0
 21 34  2  0
 26 34  1  0
 26 35  1  0
 27 36  2  0
 37 13  1  1
 22 37  1  0
 27 37  1  0
 35 37  1  0
 29 38  1  0
 31 38  2  0
 28 39  1  0
 32 39  2  0
 33 40  1  0
 34 40  1  0
 30 41  1  0
 35 41  2  0
 36 42  1  0
 14 43  1  0
 36 43  1  0
M  CHG  4  40  -1  42  -1  44  -1  45  -1
M  END
> <Source_Id>
D05766

> <Synonyms>
Rostaporfin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rostaporfin (USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].[Sn+4].CCOC(=C1C=C2C3=NC(=CC4=NC(=CC5=NC(=Cc6[n-]c2c(C)c6CC)C(=C5CC)C)C(=C4CC)C)[C@H](C)[C@]13CC)[O-]

> <MMDid>
34427

> <Molecular_Formula>
C37H42Cl2N4O2Sn

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.17067802

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  2  0
  4  6  1  0
  3  7  1  0
  8  9  1  0
  2 11  1  0
 10 12  1  0
  4 13  2  0
  5 15  1  0
 14 15  1  0
  8 16  1  0
 14 16  1  0
  6 17  2  0
 10 17  1  0
  9 18  1  0
 15 18  2  0
  7 19  2  0
 18 19  1  0
 11 20  1  0
 12 20  1  0
 16 20  1  1
 19 21  1  0
 13 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D05768

> <Synonyms>
Rotigotine (USAN/INN)
 Neupro (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rotigotine (USAN/INN)

> <Canonical_Smiles>
CCCN(CCc1cccs1)[C@@H]2CCc3c(O)cccc3C2

> <MMDid>
34428

> <Molecular_Formula>
C19H25NOS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.165685

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
 11 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
  5 15  2  0
 13 16  1  0
 15 16  1  0
 14 17  1  0
 10 18  2  0
 15 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 16 20  1  1
M  END
> <Source_Id>
D05769

> <Synonyms>
Rotoxamine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rotoxamine (USAN/INN)

> <Canonical_Smiles>
CN(C)CCO[C@H](c1ccc(Cl)cc1)c2ccccn2

> <MMDid>
34429

> <Molecular_Formula>
C16H19ClN2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.11859071

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  1  0
  6  8  2  0
  2 11  1  0
  9 11  1  0
  3 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 13 15  1  0
  9 16  1  0
 10 16  1  0
 14 16  1  0
 11 17  1  0
 12 18  1  0
 15 19  2  0
  4 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D05770

> <Synonyms>
Roxadimate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roxadimate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)c1ccc(cc1)N(CC(C)O)CC(C)O

> <MMDid>
34430

> <Molecular_Formula>
C15H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.162709

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  2  0
  8 14  2  0
M  END
> <Source_Id>
D05771

> <Synonyms>
Roxarsone (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roxarsone (USP/INN)

> <Canonical_Smiles>
Oc1ccc(cc1N(=O)=O)[As](=O)(O)O

> <MMDid>
34431

> <Molecular_Formula>
C6H6AsNO6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.9411104

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 10 15  1  0
 15 11  1  1
 10 16  1  0
 13 16  1  0
 17 12  1  1
 11 18  1  0
 14 19  1  0
 17 20  1  0
 19 22  1  0
 19 23  2  0
 12 24  1  0
 18 24  2  0
 17 25  1  0
 21 25  2  0
 16 26  2  0
 18 27  1  0
 20 28  2  0
 21 29  1  0
  2 30  1  0
 20 30  1  0
  9 31  1  0
 21 31  1  0
 15 32  1  0
 26 32  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <Source_Id>
D05772

> <Synonyms>
Roxifiban acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Roxifiban acetate (USAN)

> <Canonical_Smiles>
CCCCOC(=N[C@H](CN=C(O)C[C@@H]1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)OC)O.CC(=O)O

> <MMDid>
34432

> <Molecular_Formula>
C23H33N5O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.232915

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  2  7  1  0
  6  7  2  0
  3  8  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
  4 16  1  0
  5 16  1  0
 15 16  1  0
 10 17  1  0
M  END
> <Source_Id>
D05775

> <Synonyms>
Rufinamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rufinamide (USAN/INN)

> <Canonical_Smiles>
OC(=N)c1cn(Cc2c(F)cccc2F)nn1

> <MMDid>
34433

> <Molecular_Formula>
C10H8F2N4O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.0666174

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
 12 13  1  0
  2 18  1  0
  3 18  1  0
  4 19  1  0
 14 19  2  0
  6 20  2  0
  7 20  1  0
 15 20  1  0
 12 21  1  0
 21 16  1  1
 22 15  1  1
 17 22  1  0
  8 23  2  0
  9 23  1  0
 24 10  1  1
 16 24  1  0
 14 25  1  0
 17 26  1  0
 11 27  1  0
 18 28  1  0
 26 28  1  0
 21 29  1  0
 22 30  1  0
 25 31  1  0
 23 32  1  0
 13 33  1  0
 29 33  2  0
 24 34  1  0
 30 34  2  0
 28 35  1  1
 31 35  1  0
 25 36  2  0
 26 37  2  0
 27 38  2  0
 29 39  1  0
 30 40  1  0
 31 41  2  0
  5 42  1  0
 27 42  1  0
 19 43  1  0
 36 43  1  0
M  END
> <Source_Id>
D05776

> <Synonyms>
Rupintrivir (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rupintrivir (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)\C=C\[C@@H](C[C@H]1CCN=C1O)N=C(O)[C@H](CC(=O)[C@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3

> <MMDid>
34434

> <Molecular_Formula>
C31H39FN4O7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.2802792

$$$$

  SciTegic01210910592D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 18 19  1  0
 17 20  2  0
 21 22  1  0
 25  2  1  1
 21 25  1  0
 26  3  1  1
 17 26  1  0
 27  4  1  1
 15 27  1  0
 28  5  1  1
 23 28  1  0
 29  6  1  1
 30  7  1  1
 31  8  1  1
 32  9  1  1
 33 11  1  1
 16 33  1  0
 18 33  1  0
 34 19  1  1
 29 34  1  0
 35 23  1  1
 25 35  1  0
 36 24  1  1
 29 36  1  0
 20 37  1  0
 26 38  1  0
 30 38  1  0
 30 39  1  0
 31 39  1  0
 31 40  1  0
 32 40  1  0
 27 41  1  0
 32 42  1  0
 43 10  1  1
 41 43  1  0
 42 43  1  0
 44 22  1  1
 24 44  1  0
 28 45  1  0
 37 46  2  0
 38 47  1  1
 39 48  2  0
 40 49  1  1
 41 50  1  1
 42 51  2  0
 43 52  1  0
 36 53  1  0
 37 53  1  0
 34 54  1  0
 44 54  1  0
 35 55  1  0
 44 55  1  0
M  END
> <Source_Id>
D05778

> <Synonyms>
Rutamycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rutamycin (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]1CC[C@@H]2O[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)C[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C

> <MMDid>
34435

> <Molecular_Formula>
C44H72O11

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.507465

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  1  0
  2  8  1  0
  3  8  1  0
  7  9  1  0
  8  9  1  0
  6 10  1  0
  9 10  1  0
  6 11  3  0
 10 12  2  0
  4 13  1  0
  5 13  1  0
  7 13  1  0
  1 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D05779

> <Synonyms>
Sabcomeline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sabcomeline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CO\N=C(/C#N)\C1CN2CCC1CC2

> <MMDid>
34436

> <Molecular_Formula>
C10H16ClN3O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.09818971

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  1  0
  6 16  2  0
  7 16  1  0
 10 17  1  0
 11 17  1  0
 14 18  1  0
 15 18  1  0
  8 19  2  0
  9 19  1  0
  4 20  2  0
  5 21  2  0
 20 21  1  0
 16 23  1  0
 20 24  1  0
 22 24  2  0
  1 25  1  0
 17 25  1  0
 22 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  1  0
 18 27  1  0
 15 28  1  0
 19 28  1  0
 21 29  1  0
 22 29  1  0
M  END
> <Source_Id>
D05780

> <Synonyms>
Sabeluzole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sabeluzole (USAN/INN)

> <Canonical_Smiles>
CN(C1CCN(CC(O)COc2ccc(F)cc2)CC1)c3nc4ccccc4s3

> <MMDid>
34437

> <Molecular_Formula>
C22H26FN3O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.1729762

$$$$

  SciTegic01210910592D

 32 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 12  1  0
  8 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 18 24  1  0
 20 24  1  0
 22 24  2  0
 23 24  2  0
M  CHG  3   9  -1  21  -1  25   2
M  END
> <Source_Id>
D05781

> <Synonyms>
Saccharin calcium (USP)
 Calcium saccharin hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saccharin calcium (USP)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Ca+2].[O-]C1=NS(=O)(=O)c2ccccc12.[O-]C3=NS(=O)(=O)c4ccccc34

> <MMDid>
34438

> <Molecular_Formula>
C14H22CaN2O13S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.0189262

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  1  1
M  END
> <Source_Id>
D05784

> <Synonyms>
Safingol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Safingol (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](N)CO

> <MMDid>
34439

> <Molecular_Formula>
C18H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.298079

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  1  1
M  END
> <Source_Id>
D05785

> <Synonyms>
Safingol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Safingol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCCCCCCCC[C@@H](O)[C@H](N)CO

> <MMDid>
34440

> <Molecular_Formula>
C18H40ClNO2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.27475671

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  2  0
  8 12  1  0
  5 13  1  0
  9 13  2  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 14 16  2  0
  8 17  2  0
 10 18  1  0
 14 18  1  0
 15 19  2  0
 17 19  1  0
 15 20  1  0
 11 21  1  0
 16 22  1  0
 12 23  1  0
 17 24  1  0
 13 25  1  0
 20 25  2  0
 18 26  2  0
 19 27  1  0
 20 28  1  0
M  END
> <Source_Id>
D05786

> <Synonyms>
Salantel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salantel (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c3cc(I)cc(I)c3O

> <MMDid>
34441

> <Molecular_Formula>
C20H11Cl2I2NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.82053542

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 12 13  1  0
 10 14  1  0
 12 15  1  0
 11 16  1  0
 15 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
M  CHG  2  17  -1  21   1
M  END
> <Source_Id>
D05787

> <Synonyms>
Salcaprozate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salcaprozate sodium (USAN)

> <Canonical_Smiles>
[Na+].OC(=O)CCCCCCCN=C(O)c1ccccc1[O-]

> <MMDid>
34442

> <Molecular_Formula>
C15H20NNaO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.129004

$$$$

  SciTegic01210910592D

 44 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 24 25  1  0
 21 26  1  0
 22 26  1  0
 23 26  1  0
 24 26  1  0
 25 27  1  0
 31 32  1  0
 28 33  1  0
 29 33  1  0
 30 33  1  0
 31 33  1  0
 32 34  1  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  CHG  7   8  -1  10  -1  18  -1  20  -1  26   1  33   1  35   2
M  END
> <Source_Id>
D05788

> <Synonyms>
Salcolex (USAN)
 Salcolex tetrahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salcolex (USAN)

> <Canonical_Smiles>
O.O.O.O.[Mg+2].C[N+](C)(C)CCO.C[N+](C)(C)CCO.OS(=O)(=O)O.[O-]C(=O)c1ccccc1[O-].[O-]C(=O)c2ccccc2[O-]

> <MMDid>
34443

> <Molecular_Formula>
C24H46MgN2O16S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.161277

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  7 11  2  0
  8 12  2  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 13 14  2  0
  3 15  1  0
  4 15  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
D05789

> <Synonyms>
Salethamide maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salethamide maleate (USAN)

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1ccccc1O.OC(=O)\C=C/C(=O)O

> <MMDid>
34444

> <Molecular_Formula>
C17H24N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.163438

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
D05791

> <Synonyms>
Salicylate meglumine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salicylate meglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)c1ccccc1O

> <MMDid>
34445

> <Molecular_Formula>
C14H23NO8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.142369

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  4  8  2  0
  9  6  1  1
  5 10  2  0
  8 10  1  0
  9 11  1  0
  8 12  1  0
  7 13  2  0
  9 13  1  0
  7 14  1  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  2  0
  6 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D05793

> <Synonyms>
Salnacedin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Salnacedin (USAN/INN)

> <Canonical_Smiles>
CC(=N[C@H](CSC(=O)c1ccccc1O)C(=O)O)O

> <MMDid>
34446

> <Molecular_Formula>
C12H13NO5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.051445

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  6  8  1  0
  9  6  1  1
  7  9  1  0
 10  7  1  1
  5 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  1  0
 10 15  1  0
 12 16  1  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  0
 10 21  1  0
 18 21  1  0
 19 21  1  0
 20 22  2  0
  1 23  1  0
  2 23  1  0
 15 23  1  1
 11 24  1  0
 16 25  2  0
 17 26  1  0
 18 27  1  0
 19 28  2  0
 20 29  1  0
 21 30  1  1
M  END
> <Source_Id>
D05796

> <Synonyms>
Sancycline (USAN/INN)
 Bonomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sancycline (USAN/INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O

> <MMDid>
34447

> <Molecular_Formula>
C21H22N2O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.142703

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
 12  1  1  1
  2 13  1  0
  8 14  1  0
  9 14  1  0
 15 10  1  1
 11 16  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 15 19  1  0
 17 19  1  0
 18 20  2  0
 17 21  1  1
 20 22  1  0
 19 24  1  1
 20 24  1  0
 21 24  1  0
 12 25  1  0
 21 26  2  0
 22 27  2  0
 23 28  2  0
  3 29  1  0
 16 29  1  1
 13 30  1  0
 22 30  1  0
 13 31  1  0
 23 31  1  0
 14 32  1  0
 23 32  1  0
M  END
> <Source_Id>
D05797

> <Synonyms>
Sanfetrinem cilexetil (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sanfetrinem cilexetil (USAN)

> <Canonical_Smiles>
CO[C@@H]1CCC[C@H]2[C@H]3[C@H]([C@H](C)O)C(=O)N3C(=C12)C(=O)OC(C)OC(=O)OC4CCCCC4

> <MMDid>
34448

> <Molecular_Formula>
C23H33NO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.220619

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  1  0
  3  5  1  0
  6  1  1  1
  7  4  1  1
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 11  1  0
 10 12  2  0
  9 13  1  1
 12 14  1  0
 11 15  1  1
 12 15  1  0
 13 15  1  0
  6 16  1  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
  2 20  1  0
  8 20  1  1
M  CHG  2  19  -1  21   1
M  END
> <Source_Id>
D05798

> <Synonyms>
Sanfetrinem sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sanfetrinem sodium (USAN)

> <Canonical_Smiles>
[Na+].CO[C@@H]1CCC[C@H]2[C@H]3[C@H]([C@H](C)O)C(=O)N3C(=C12)C(=O)[O-]

> <MMDid>
34449

> <Molecular_Formula>
C14H18NNaO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.108269

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  2  3  2  0
  4  5  2  0
  2 11  1  0
  6 11  2  0
  4 12  1  0
  3 13  1  0
 12 13  2  0
  7 14  2  0
 11 14  1  0
  8 15  2  0
 12 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 17 18  2  0
 13 19  1  0
 14 19  1  0
 15 20  1  0
 16 20  2  0
  1 21  1  0
  8 21  1  0
 19 21  2  0
 10 22  1  0
 16 22  1  0
  9 23  1  0
 17 23  1  0
  9 24  1  0
 18 24  1  0
 10 25  1  0
 20 25  1  0
M  CHG  2  21   1  26  -1
M  END
> <Source_Id>
D05799

> <Synonyms>
Sanguinarium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sanguinarium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
34450

> <Molecular_Formula>
C20H14ClNO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.06113671

$$$$

  SciTegic01210910592D

 49 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  4 13  2  0
 14 16  1  0
 15 17  1  0
  2 25  1  0
  3 25  1  0
  4 26  1  0
 18 26  2  0
  5 27  2  0
  6 27  1  0
  9 28  2  0
 10 28  1  0
  7 29  2  0
  8 29  1  0
 11 30  2  0
 12 30  1  0
 31 19  1  1
 20 31  1  0
 13 32  1  0
 18 33  1  0
 32 33  2  0
 35 21  1  1
 32 35  1  0
 26 36  1  0
 33 37  1  0
 22 38  1  0
 23 38  2  0
 22 39  2  0
 24 40  2  0
 14 41  1  0
 15 41  1  0
 27 41  1  0
 16 42  1  0
 17 42  1  0
 28 42  1  0
 21 43  1  0
 23 43  1  0
 39 43  1  0
 24 44  1  0
 29 44  1  0
 34 44  1  0
 25 45  1  0
 34 45  1  0
 40 45  1  0
 34 46  2  0
 19 47  1  0
 30 47  1  0
 20 48  1  0
 35 48  1  0
 31 49  1  0
 35 49  1  0
M  END
> <Source_Id>
D05800

> <Synonyms>
Saperconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saperconazole (USAN/INN)

> <Canonical_Smiles>
CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4

> <MMDid>
34451

> <Molecular_Formula>
C35H38F2N8O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
8

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.2984084

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  3  4  2  0
  3  5  1  0
  7  8  1  0
  6  9  2  0
  6 14  1  0
 10 14  2  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
  4 16  1  0
 11 16  2  0
  5 17  2  0
 11 17  1  0
  2 18  1  0
 12 18  2  0
 12 19  1  0
 15 19  1  0
 10 20  1  0
  9 21  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 16 24  1  0
 22 24  2  0
 23 25  1  0
 22 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 25 31  2  0
 17 32  1  0
 13 33  1  0
 18 33  1  0
 23 33  1  0
 25 34  1  0
 21 37  1  0
 24 37  1  0
 26 38  1  0
 32 38  1  0
 35 38  2  0
 36 38  2  0
M  CHG  2  32  -1  39   1
M  END
> <Source_Id>
D05801

> <Synonyms>
Saprisartan potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Saprisartan potassium (USAN)

> <Canonical_Smiles>
[K+].CCc1cc(C2CC2)c(C(=N)O)n1Cc3ccc4oc(c(Br)c4c3)c5cccc([N-]S(=O)(=O)C(F)(F)F)c5

> <MMDid>
34452

> <Molecular_Formula>
C26H22BrF3KN3O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.0103571

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  9 14  2  0
 11 15  2  0
  9 16  1  0
 10 17  2  0
 14 17  1  0
 10 18  1  0
 16 18  2  0
 14 19  1  0
 15 19  1  0
 15 20  1  0
 12 21  1  0
 16 22  1  0
  5 23  1  0
  6 23  1  0
  7 24  1  0
  8 24  1  0
 18 24  1  0
 11 25  1  0
 13 25  1  0
 17 25  1  0
 19 26  2  0
 20 27  2  0
 20 28  1  0
M  END
> <Source_Id>
D05802

> <Synonyms>
Sarafloxacin hydrochloride (USAN)
 SaraFlox WSP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sarafloxacin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <MMDid>
34453

> <Molecular_Formula>
C20H18ClF2N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.10047611

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
 11 16  2  0
 12 16  1  0
 13 16  1  0
  5 17  2  0
  6 17  1  0
  3 18  2  0
  7 18  1  0
 11 19  1  0
 14 19  2  0
 17 19  1  0
  8 20  2  0
  9 20  1  0
 10 21  1  0
 21 15  1  1
  4 22  2  0
 18 22  1  0
 20 23  1  0
 12 24  2  0
 14 24  1  0
 13 25  1  0
 15 25  1  0
 21 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D05804

> <Synonyms>
Sarizotan hydrochloride (USAN)
 EMD 128130

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sarizotan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc(cc1)c2cncc(CNC[C@@H]3CCc4ccccc4O3)c2

> <MMDid>
34454

> <Molecular_Formula>
C22H22ClFN2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.14046891

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  1  0
  7  9  2  0
  6 11  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 11 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  1 20  1  0
  2 20  1  0
 15 20  1  0
  3 21  1  0
  4 21  1  0
 13 22  1  0
 21 22  1  0
 15 23  1  0
 17 23  1  0
 18 23  1  0
 14 24  1  1
 16 24  1  0
 21 24  1  0
 12 25  1  0
 16 26  2  0
 17 27  2  0
 19 28  2  0
  5 29  1  0
 10 29  1  0
 10 30  1  0
 19 30  1  0
 18 31  1  1
 20 31  1  0
M  END
> <Source_Id>
D05805

> <Synonyms>
Sarmoxicillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sarmoxicillin (USAN/INN)

> <Canonical_Smiles>
COCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O

> <MMDid>
34455

> <Molecular_Formula>
C21H27N3O6S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.162058

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  1 20  1  0
  2 20  1  0
 15 20  1  0
  3 21  1  0
  4 21  1  0
 13 22  1  0
 21 22  1  0
 15 23  1  0
 17 23  1  0
 18 23  1  0
 14 24  1  1
 16 24  1  0
 21 24  1  0
 16 25  2  0
 17 26  2  0
 19 27  2  0
  5 28  1  0
 11 28  1  0
 11 29  1  0
 19 29  1  0
 18 30  1  1
 20 30  1  0
M  END
> <Source_Id>
D05806

> <Synonyms>
Sarpicillin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sarpicillin (USAN)

> <Canonical_Smiles>
COCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O

> <MMDid>
34456

> <Molecular_Formula>
C21H27N3O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.167143

$$$$

  SciTegic01210910592D

 19 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Pt  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  CHG  4  11  -1  15  -1  16  -1  17  -1
M  END
> <Source_Id>
D05807
DB04996

> <Synonyms>
Satraplatin (USAN/INN)
Satraplatin

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Satraplatin (USAN/INN)

> <Canonical_Smiles>
N.[Cl-].[Cl-].[Pt+4].CC(=O)[O-].CC(=O)[O-].NC1CCCCC1

> <MMDid>
34457

> <Molecular_Formula>
C10H22Cl2N2O4Pt

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.05559342

$$$$

  SciTegic01210910592D

 80 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 22 23  1  0
 21 24  2  0
 17 25  1  0
  1 34  1  0
 18 34  1  0
 26 34  1  0
  2 35  1  0
 21 35  1  0
  3 36  1  0
 22 36  1  0
  4 37  1  0
 19 37  1  0
  5 38  1  0
 26 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 27 42  1  0
 28 42  1  0
 27 43  1  0
 29 43  1  0
 29 44  1  0
 30 44  1  0
 20 45  1  0
 39 45  1  0
 23 46  1  0
 40 46  1  0
 24 47  1  0
 41 47  1  0
 31 48  1  0
 35 48  1  0
 28 49  1  0
 39 49  1  0
 31 50  1  0
 40 50  1  0
 30 51  1  0
 33 52  1  0
 36 52  1  0
 32 53  1  0
 32 54  1  0
 37 55  1  0
 38 55  1  0
 51 56  1  0
 41 57  1  0
 33 59  1  0
 56 59  1  0
 58 60  2  0
  9 61  1  0
 58 61  1  0
 25 62  1  0
 58 62  1  0
 42 63  1  0
 45 64  1  0
 46 65  1  0
 47 66  1  0
 48 67  1  0
 49 68  1  0
 50 69  1  0
 51 70  1  0
 52 71  1  0
 53 72  2  0
 53 73  1  0
 54 74  2  0
 56 75  1  0
 57 76  2  0
 59 77  1  0
 43 78  1  0
 54 78  1  0
 55 79  1  0
 57 79  1  0
 44 80  1  0
 59 80  1  0
M  END
> <Source_Id>
D05809

> <Synonyms>
Scopafungin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Scopafungin (USAN)

> <Canonical_Smiles>
CNC(=N)NCCC\C=C\CCCC(C)CC(C)C1OC(=O)C(C)C(O)\C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C=C\C=C\C1C)OC(=O)CC(=O)O

> <MMDid>
34458

> <Molecular_Formula>
C59H103N3O18

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.723667

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  7  8  2  0
  3  9  1  0
  7 10  1  0
  6 11  1  0
  9 12  1  0
 10 12  1  0
 10 13  2  0
  4 14  1  0
 12 14  1  0
  8 15  1  0
  9 15  1  0
M  END
> <Source_Id>
D05810

> <Synonyms>
Seclazone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seclazone (USAN/INN)

> <Canonical_Smiles>
Clc1ccc2OC3CCON3C(=O)c2c1

> <MMDid>
34459

> <Molecular_Formula>
C10H8ClNO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.01927171

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
  1 15  1  0
  7 15  2  0
  9 15  1  0
  2 16  1  0
  8 16  1  0
 13 16  2  0
 17  3  1  1
  4 18  1  0
  5 19  1  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 14 21  1  0
 22 14  1  1
 17 22  1  0
 13 23  1  0
 17 24  1  0
 18 25  1  0
 27  6  1  1
 23 27  1  0
 24 27  1  0
 26 27  1  0
 23 28  1  1
 25 28  1  0
 18 29  2  0
 19 30  2  0
 20 31  1  1
 24 32  2  0
 25 33  2  0
 26 34  2  0
 19 35  1  0
 21 35  1  1
 22 36  1  0
 26 36  1  0
M  END
> <Source_Id>
D05811

> <Synonyms>
Sedecamycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sedecamycin (USAN/INN)

> <Canonical_Smiles>
C[C@H]1[C@@H]2C[C@@H](OC(=O)C)\C=C\C(=C\C[C@@H](O)\C=C\C(=C\[C@H](NC(=O)C(=O)C)[C@](C)(C(=O)O2)C1=O)\C)\C

> <MMDid>
34460

> <Molecular_Formula>
C27H35NO8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.236269

$$$$

  SciTegic01210910592D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
 10 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 17 19  1  0
 18 20  2  0
 11 21  1  0
  1 26  1  0
  2 26  1  0
 27  3  1  1
 12 28  2  0
 13 28  1  0
 23 28  1  0
 17 29  2  0
 18 29  1  0
 22 29  1  0
 24 30  1  0
 25 30  2  0
 19 31  2  0
 20 31  1  0
 14 32  2  0
 30 32  1  0
 15 33  2  0
 32 33  1  0
 34 16  1  1
 35 22  1  1
 36 24  1  1
 37 23  1  1
 38 26  1  1
 27 39  1  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 38 43  1  0
 37 44  1  0
 21 45  1  0
 25 46  1  0
 33 46  1  0
 34 47  1  0
 42 47  2  0
 35 48  1  0
 39 48  2  0
 36 49  1  0
 41 49  2  0
 37 50  1  0
 43 50  2  0
 38 51  1  0
 40 51  2  0
  4 52  1  0
 27 52  1  0
 44 52  1  0
 31 53  1  0
 39 54  1  0
 40 55  1  0
 41 56  1  0
 42 57  1  0
 43 58  1  0
 44 59  2  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  END
> <Source_Id>
D05812

> <Synonyms>
Seglitide acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seglitide acetate (USAN)

> <Canonical_Smiles>
CC(C)[C@H]1N=C(O)[C@@H](CCCCN)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](Cc4ccc(O)cc4)N=C(O)[C@@H](C)N(C)C(=O)[C@@H](Cc5ccccc5)N=C1O.CC(=O)O

> <MMDid>
34461

> <Molecular_Formula>
C46H60N8O9

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.448327

$$$$

  SciTegic01210910592D

 55 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  1  0
 10 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 17 18  1  0
 24  1  1  1
 11 24  1  0
  2 25  1  0
 15 25  2  0
 26  3  1  1
 17 26  1  0
  4 27  1  0
 19 27  2  0
 28  5  1  1
 12 29  1  0
 13 29  1  0
 14 30  2  0
 23 30  1  0
 31 16  1  1
 20 31  1  0
 32 20  1  1
 22 32  1  0
 33 19  1  1
 21 34  1  0
 21 35  1  0
 27 36  1  0
 28 37  1  0
 34 37  1  0
 24 38  1  0
 25 38  1  0
 26 39  1  0
 39 29  1  1
 36 40  1  0
 33 41  1  0
 42 18  1  1
 22 42  1  0
 30 43  1  0
 33 43  1  0
 40 43  1  0
 36 44  2  0
 37 45  1  1
 41 46  2  0
 43 47  1  1
 44 48  1  0
  6 49  1  0
 34 49  1  1
 23 50  1  0
 40 50  1  1
 28 51  1  0
 35 51  1  0
 32 52  1  0
 41 52  1  0
 35 53  1  1
 38 53  1  1
 31 54  1  0
 42 54  1  0
 39 55  1  0
 42 55  1  0
M  END
> <Source_Id>
D05813

> <Synonyms>
Selamectin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selamectin (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](O[C@@H]2[C@H](C)\C=C\C=C\3/CO[C@H]4\C(=N\O)\C(=C[C@H](C(=O)O[C@@H]5C[C@H](C\C=C\2/C)O[C@@]6(CC[C@@H](C)[C@@H](O6)C7CCCCC7)C5)[C@]34O)C)O[C@H](C)[C@H]1O

> <MMDid>
34462

> <Molecular_Formula>
C43H63NO11

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.440114

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Se  0  0
  1  4  1  0
  2  4  1  0
  3  4  2  0
M  END
> <Source_Id>
D05814

> <Synonyms>
Selenious acid (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selenious acid (USP)

> <Canonical_Smiles>
O[Se](=O)O

> <MMDid>
34463

> <Molecular_Formula>
H2O3Se

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.9228716

$$$$

  SciTegic01210910592D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Se  0  0
  1  3  2  0
  2  3  2  0
M  END
> <Source_Id>
D05815

> <Synonyms>
Selenium sulfide (USP)
 Exsel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selenium sulfide (USP)

> <Canonical_Smiles>
S=[Se]=S

> <MMDid>
34464

> <Molecular_Formula>
S2Se

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.8666186

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  6  3  1  1
  4  6  1  0
  5  6  1  0
  7  2  1  1
  3  8  2  0
  4  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 10 13  2  0
  5 14  1  0
  7 14  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  0
M  END
> <Source_Id>
D05817

> <Synonyms>
Seletracetam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seletracetam (USAN/INN)

> <Canonical_Smiles>
CC[C@H](N1C[C@H](CC1=O)C=C(F)F)C(=N)O

> <MMDid>
34465

> <Molecular_Formula>
C10H14F2N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.1023344

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  9  1  0
  6  9  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 10 15  1  0
 13 16  1  1
 12 17  1  0
  2 18  1  0
 16 18  2  0
  7 19  2  0
 14 19  1  0
  7 20  1  0
 15 20  2  0
  8 21  2  0
 10 21  1  0
  9 22  1  0
 14 22  1  0
  8 23  1  0
 15 23  1  0
 17 23  1  1
 11 24  1  1
 12 25  1  1
 16 26  1  0
 13 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D05818

> <Synonyms>
Selodenoson (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Selodenoson (USAN/INN)

> <Canonical_Smiles>
CCN=C(O)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(NC4CCCC4)ncnc23

> <MMDid>
34466

> <Molecular_Formula>
C17H24N6O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.185904

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  9  1  0
  7  9  1  0
  2 10  1  0
  7 10  2  0
  5 11  2  0
  8 12  2  0
 11 12  1  0
  6 13  2  0
 11 13  1  0
  8 14  1  0
  9 14  2  0
 12 15  1  0
 10 16  1  0
 14 16  1  0
 13 17  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Source_Id>
D05819

> <Synonyms>
Semaxanib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Semaxanib (USAN/INN)

> <Canonical_Smiles>
Cc1cc(C)c(\C=C\2/C(=Nc3ccccc23)O)[nH]1

> <MMDid>
34467

> <Molecular_Formula>
C15H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.110613

$$$$

  SciTegic01210910592D

 61 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22  1  1  1
 18 22  1  0
 23  2  1  1
 18 23  1  0
 24  3  1  1
 25  4  1  1
 26  5  1  1
 27  6  1  1
 20 28  1  0
 24 28  1  0
 12 29  1  0
 27 29  1  0
 30 19  1  1
 19 31  1  0
 32 14  1  1
 21 33  1  0
 13 34  1  0
 26 35  1  0
 22 36  1  0
 30 36  1  0
 24 37  1  0
 25 37  1  0
 25 38  1  0
 35 39  1  0
 38 39  1  0
 31 40  1  0
 41  7  1  1
 16 41  1  0
 32 41  1  0
 42  8  1  1
 15 42  1  0
 40 42  1  0
 43  9  1  1
 23 43  1  0
 44 17  1  1
 20 44  1  0
 21 45  1  0
 26 45  1  0
 28 46  1  1
 33 47  2  0
 33 48  1  0
 35 49  1  1
 43 50  1  0
 45 51  1  1
 10 52  1  0
 29 52  1  1
 11 53  1  0
 39 53  1  1
 27 54  1  0
 34 54  1  0
 31 55  1  1
 34 55  1  1
 30 56  1  0
 40 56  1  1
 32 57  1  0
 42 57  1  0
 36 58  1  1
 43 58  1  0
 37 59  1  1
 44 59  1  0
 38 60  1  1
 45 60  1  0
 41 61  1  0
 44 61  1  0
M  END
> <Source_Id>
D05820

> <Synonyms>
Semduramicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Semduramicin (USAN/INN)

> <Canonical_Smiles>
CO[C@@H]1CC[C@@H](O[C@@H]2C[C@H](O[C@@H]2[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@H](C)[C@H]6O[C@](O)(CC(=O)O)[C@H](C)[C@@H](O)[C@@H]6OC)O4)[C@@H]7O[C@](C)(O)[C@@H](C)C[C@H]7C
)O[C@H]1C

> <MMDid>
34468

> <Molecular_Formula>
C45H76O16

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.51334

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4  9  1  0
  5  9  1  0
  6 11  1  0
  9 12  1  0
 10 12  2  0
  7 14  1  0
 10 14  1  0
 13 14  1  0
 10 15  1  0
 13 16  2  0
M  END
> <Source_Id>
D05822

> <Synonyms>
Semustine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Semustine (USAN/INN)

> <Canonical_Smiles>
CC1CCC(CC1)N=C(O)N(CCCl)N=O

> <MMDid>
34469

> <Molecular_Formula>
C10H18ClN3O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.10875471

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8  9  2  0
 10 11  1  0
 12 13  2  0
  4 19  2  0
  5 19  1  0
 10 19  1  0
  6 20  1  0
 17 20  1  0
  7 21  1  0
 14 21  2  0
  8 22  1  0
 15 22  2  0
  9 23  1  0
 14 24  1  0
 20 24  2  0
 15 25  1  0
 23 25  2  0
 16 26  1  0
 23 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 11 31  1  0
 12 31  1  0
 18 31  2  0
 13 32  1  0
 16 32  1  0
 18 32  1  0
 17 33  1  0
 26 33  1  0
M  CHG  2  31   1  34  -1
M  END
> <Source_Id>
D05824

> <Synonyms>
Sepazonium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sepazonium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].Clc1ccc(COC(Cn2cc[n+](CCc3ccccc3)c2)c4ccc(Cl)cc4Cl)c(Cl)c1

> <MMDid>
34470

> <Molecular_Formula>
C26H23Cl5N2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.02530155

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
  3 16  1  0
 10 17  1  0
 11 18  1  1
  9 19  1  0
 13 19  1  1
 12 20  1  1
 15 20  1  1
 14 21  1  1
 16 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D05825

> <Synonyms>
Seprilose (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seprilose (USAN/INN)

> <Canonical_Smiles>
CCCCCCCO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@@H](O)CO

> <MMDid>
34471

> <Molecular_Formula>
C16H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.20424

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
 12 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 11 20  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D05826

> <Synonyms>
Seproxetine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Seproxetine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <MMDid>
34472

> <Molecular_Formula>
C16H17ClF3NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.09507631

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 17 24  1  0
 19 24  1  0
 13 25  1  0
 18 25  1  0
 21 25  1  0
 22 26  2  0
  2 27  1  0
 22 27  1  0
M  END
> <Source_Id>
D05828

> <Synonyms>
Serazapine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Serazapine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC(=O)c1c2C3CN(C)CCN3c4ccccc4Cn2c5ccccc15

> <MMDid>
34473

> <Molecular_Formula>
C22H24ClN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.15570471

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  1 16  1  0
  2 16  1  0
 13 17  1  0
 15 17  2  0
 12 18  1  0
 14 18  1  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 11 20  1  0
  6 21  1  0
 22 12  1  1
 21 22  1  0
  7 23  2  0
 24 13  1  1
 22 24  1  0
 17 25  1  0
 21 25  2  0
 23 25  1  0
 18 26  1  1
  3 27  1  0
 14 27  1  0
 24 27  1  0
 15 28  1  0
 16 28  1  0
 23 28  1  0
 26 29  2  0
  4 30  1  0
 19 30  1  0
 20 31  1  0
 26 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
M  END
> <Source_Id>
D05829

> <Synonyms>
Sergolexole maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sergolexole maleate (USAN)

> <Canonical_Smiles>
COC1CCC(CC1)OC(=O)[C@H]2C[C@@H]3[C@H](Cc4cn(C(C)C)c5cccc3c45)N(C)C2.OC(=O)\C=C/C(=O)O

> <MMDid>
34474

> <Molecular_Formula>
C30H40N2O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.283553

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  1  0
  9 15  2  0
 10 16  1  0
 12 16  2  0
  9 17  1  0
 16 17  1  0
 18 11  1  1
  8 19  1  0
 17 19  2  0
 10 20  1  0
 13 21  1  0
 18 22  1  0
 14 23  1  0
 18 24  1  0
 20 24  2  0
 12 25  1  0
 19 25  1  0
 21 25  1  0
 11 26  1  0
 20 27  1  0
 21 28  2  0
 22 29  2  0
 22 30  1  0
  2 31  1  0
 15 31  1  0
M  END
> <Source_Id>
D05830

> <Synonyms>
Sermetacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sermetacin (USAN/INN)

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=N[C@H](CO)C(=O)O)O)c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
34475

> <Molecular_Formula>
C22H21ClN2O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.10881571

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  7  8  2  0
  9 11  1  0
  4 13  1  0
 10 14  1  0
  4 15  1  0
 12 16  1  0
  5 17  2  0
  6 17  1  0
 10 17  1  0
  7 18  1  0
  9 18  1  0
  8 19  1  0
 19 20  2  0
 18 21  2  0
 20 21  1  0
 11 23  1  0
 12 23  1  0
 20 24  1  0
 22 24  2  0
 19 25  1  0
 22 26  1  0
 13 29  1  0
 14 29  1  0
 21 30  1  0
 22 30  1  0
 15 31  1  0
 16 31  1  0
 27 31  2  0
 28 31  2  0
M  END
> <Source_Id>
D05832

> <Synonyms>
Sibenadet hydrochloride (USAN)
 Viozan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sibenadet hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c3sc(O)nc13

> <MMDid>
34476

> <Molecular_Formula>
C22H29ClN2O5S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.12064271

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  5 17  2  0
  6 17  1  0
 15 17  1  0
  7 18  2  0
  8 18  1  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
 15 23  1  0
 16 23  1  0
 19 23  1  0
 20 23  1  0
 11 24  2  0
 12 24  1  0
 13 25  2  0
 14 25  1  0
  9 26  2  0
 21 26  1  0
 10 27  2  0
 22 27  1  0
M  END
> <Source_Id>
D05833

> <Synonyms>
Sibopirdine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sibopirdine (USAN/INN)

> <Canonical_Smiles>
O.C(c1ccncc1)C2(Cc3ccncc3)c4cccnc4c5ncccc25

> <MMDid>
34477

> <Molecular_Formula>
C23H20N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.163711

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
 13  2  1  1
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 12 17  1  0
 14 18  1  0
 15 19  1  0
 13 20  1  0
 18 21  1  0
 13 22  1  0
 19 22  1  0
 18 23  2  0
 10 24  1  0
 11 24  1  0
 20 24  1  0
 17 25  2  0
 19 26  2  0
 20 27  2  0
 23 28  1  0
  3 29  1  0
 17 29  1  0
 12 30  1  0
 16 30  1  0
M  END
> <Source_Id>
D05834

> <Synonyms>
Sibrafiban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sibrafiban (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)COC1CCN(CC1)C(=O)[C@@H](C)NC(=O)c2ccc(cc2)C(=NO)N

> <MMDid>
34478

> <Molecular_Formula>
C20H28N4O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.200886

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 15  1  0
 14 15  2  0
 10 16  1  0
 14 16  1  0
 17  7  1  1
 18  8  1  1
 17 18  1  0
 19 11  1  1
 17 19  1  0
  9 20  1  0
 21  1  1  1
 12 21  1  0
 15 21  1  0
 19 21  1  0
 22  2  1  1
 13 22  1  0
 18 22  1  0
 20 22  1  0
 16 23  2  0
 20 24  1  1
  3 25  1  0
  4 25  1  0
  5 25  1  0
 24 25  1  0
M  END
> <Source_Id>
D05837

> <Synonyms>
Silandrone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Silandrone (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2O[Si](C)(C)C

> <MMDid>
34479

> <Molecular_Formula>
C22H36O2Si

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.248457

$$$$

  SciTegic01210910592D

  7  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ag  0  3
    0.0000    0.0000    0.0000 Ag  0  3
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <Source_Id>
D05840

> <Synonyms>
Silver nitrate, toughened (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Silver nitrate, toughened (USP)

> <Canonical_Smiles>
[Cl-].[Ag+].[Ag+].[O-]N(=O)=O

> <MMDid>
34480

> <Molecular_Formula>
Ag2ClNO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
2

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.76685771

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  7  9  1  0
 10 12  2  0
 11 12  2  0
M  END
> <Source_Id>
D05841

> <Synonyms>
Simethicone (USP)
 Gas-X (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Simethicone (USP)

> <Canonical_Smiles>
C[Si](C)(C)O[Si](C)(C)C.O=[Si]=O

> <MMDid>
34481

> <Molecular_Formula>
C6H18O3Si3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
3

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.056376

$$$$

  SciTegic01210910592D

 63 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 13 19  2  0
  1 23  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
 16 26  1  0
 17 26  1  0
 14 27  2  0
 15 27  1  0
 21 28  1  0
 24 28  1  0
 18 29  2  0
 20 30  1  0
 31 20  1  1
 24 32  2  0
 29 33  1  0
 33 34  1  0
 32 35  1  0
 35 37  1  0
 36 38  1  0
 26 39  1  0
 27 40  1  0
 34 41  1  0
  5 43  1  0
  6 43  1  0
 32 43  1  0
 44  7  1  1
 30 44  1  0
 36 44  1  0
 37 44  1  0
 22 45  1  0
 31 45  1  0
 36 45  1  0
 21 46  1  0
 38 46  1  0
 43 46  1  0
 33 47  1  1
 42 47  2  0
 25 48  2  0
 30 49  1  1
 34 50  1  1
 37 51  2  0
 39 52  2  0
 40 53  2  0
 41 54  2  0
 42 55  1  0
 46 56  1  1
 22 57  1  0
 31 57  1  0
 23 58  1  0
 42 58  1  0
 28 59  1  1
 41 59  1  0
 35 60  1  1
 39 60  1  0
 38 61  1  1
 40 61  1  0
 25 62  1  0
 45 62  1  1
 19 63  1  0
 29 63  1  0
M  END
> <Source_Id>
D05842

> <Synonyms>
Simotaxel (USAN)
 MST 997

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Simotaxel (USAN)

> <Canonical_Smiles>
CC(C)OC(=N[C@@H]([C@H](O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@@H](OC(=O)C6CCCC6)C(=C1C)C2(C)C)OC(=O)C)c7cccs7)O

> <MMDid>
34482

> <Molecular_Formula>
C46H57NO15S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.344895

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 15 16  2  0
  1 17  1  0
 13 17  1  0
 15 17  1  0
  2 18  1  0
 14 18  1  0
 16 18  1  0
M  END
> <Source_Id>
D05843

> <Synonyms>
Simtrazene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Simtrazene (USAN/INN)

> <Canonical_Smiles>
CN(N=NN(C)c1ccccc1)c2ccccc2

> <MMDid>
34483

> <Molecular_Formula>
C14H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.137496

$$$$

  SciTegic01210910592D

 78 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
  8 27  2  0
  9 27  1  0
 20 27  1  0
 12 28  2  0
 13 28  1  0
 21 28  1  0
 22 29  1  0
 25 29  2  0
 14 30  2  0
 15 30  1  0
 10 31  2  0
 29 31  1  0
 23 32  1  0
 11 33  2  0
 31 33  1  0
 34 16  1  1
 35 17  1  1
 36 20  1  1
 37 21  1  1
 38 22  1  1
 39 24  1  1
 26 40  1  0
 23 41  1  0
 24 42  1  0
 36 43  1  0
 32 44  1  0
 34 45  1  0
 35 46  1  0
 37 47  1  0
 38 48  1  0
 39 49  1  0
 32 50  1  1
 43 51  2  0
 25 52  1  0
 33 52  1  0
 26 53  1  0
 45 53  2  0
 38 54  1  0
 40 54  2  0
 34 55  1  0
 47 55  2  0
 35 56  1  0
 48 56  2  0
 36 57  1  0
 49 57  2  0
 37 58  1  0
 44 58  2  0
 39 59  1  0
 46 59  2  0
 40 60  1  0
 41 61  2  0
 41 62  1  0
 42 63  2  0
 42 64  1  0
 43 65  1  0
 44 66  1  0
 45 67  1  0
 46 68  1  0
 47 69  1  0
 48 70  1  0
 49 71  1  0
 30 75  1  0
  1 76  1  0
 18 76  1  0
  2 77  1  0
 19 77  1  0
 72 78  1  0
 73 78  2  0
 74 78  2  0
 75 78  1  0
M  END
> <Source_Id>
D05845

> <Synonyms>
Sincalide (USP/INN)
 Cholecystokinin-pancreozymin
 Kinevac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sincalide (USP/INN)

> <Canonical_Smiles>
CSCC[C@@H](N=C(O)[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)N=C(O)[C@H](N)CC(=O)O)C(=NCC(=N[C@H](Cc2c[nH]c3ccccc23)C(=N[C@H](CCSC)C(=N[C@H](CC(=O)O)C(=N[C@H](Cc4ccccc4)C(=N)O)O)O)O)O)O

> <MMDid>
34484

> <Molecular_Formula>
C49H62N10O16S3

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1142.350743

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  3  6  1  0
  2  7  1  0
  8  3  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  6 16  1  1
  7 17  1  1
 12 18  1  0
  4 19  2  0
 12 19  1  0
  4 20  1  0
 13 20  2  0
  5 21  2  0
  9 21  1  0
  5 22  1  0
 13 22  1  0
 14 22  1  1
 10 23  1  1
 11 24  1  1
 15 25  2  0
 15 26  1  0
  8 27  1  0
 14 27  1  0
M  END
> <Source_Id>
D05846

> <Synonyms>
Sinefungin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sinefungin (USAN/INN)

> <Canonical_Smiles>
N[C@H](CC[C@@H](N)C(=O)O)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
34485

> <Molecular_Formula>
C15H23N7O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.176068

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
  2 20  1  0
  3 20  1  0
 21  4  1  1
  8 21  1  0
 22  7  1  1
  9 22  1  0
 20 22  1  0
 10 23  2  0
 18 23  1  0
 14 24  1  0
 18 24  1  0
 25 11  1  1
 26 12  1  1
 21 26  1  0
 27 13  1  1
 25 27  1  0
 28 15  1  1
 25 28  1  0
 29 19  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34  5  1  1
 16 34  1  0
 23 34  1  0
 28 34  1  0
 35  6  1  1
 17 35  1  0
 26 35  1  0
 27 35  1  0
 19 36  1  0
 30 37  1  1
 31 38  1  1
 32 39  1  1
 24 40  1  1
 33 40  1  1
 29 41  1  0
 33 41  1  0
M  END
> <Source_Id>
D05848

> <Synonyms>
Sitogluside (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sitogluside (USAN/INN)

> <Canonical_Smiles>
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)C

> <MMDid>
34486

> <Molecular_Formula>
C35H60O6

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.43899

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  CHG  2   9  -1  13   1
M  END
> <Source_Id>
D05853

> <Synonyms>
Sodium ascorbate (USP/INN)
 Cevalin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium ascorbate (USP/INN)

> <Canonical_Smiles>
[Na+].OC[C@@H](O)[C@@H]1OC(=O)C(=C1[O-])O

> <MMDid>
34487

> <Molecular_Formula>
C6H7NaO6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.014035

$$$$

  SciTegic01210910592D

 16 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  6   8  -1  10  -1  12  -1  14   1  15   1  16   1
M  END
> <Source_Id>
D05855

> <Synonyms>
Sodium citrate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium citrate (USP)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
34488

> <Molecular_Formula>
C6H5Na3O7

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.97284

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
  4 12  1  0
  8 12  1  0
M  CHG  2   7  -1  13   1
M  END
> <Source_Id>
D05856

> <Synonyms>
Sodium dehydroacetate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium dehydroacetate (NF)

> <Canonical_Smiles>
[Na+].CC(=O)[C-]1C(=O)OC(=CC1=O)C

> <MMDid>
34489

> <Molecular_Formula>
C8H7NaO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.024205

$$$$

  SciTegic01210910592D

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
M  CHG  2   6  -1   7   1
M  END
> <Source_Id>
D05857

> <Synonyms>
Sodium dichloroacetate (USAN)
 Ceresine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium dichloroacetate (USAN)

> <Canonical_Smiles>
[Na+].[O-]C(=O)C(Cl)Cl

> <MMDid>
34490

> <Molecular_Formula>
C2HCl2NaO2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.92513042

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  8  1  0
  6  8  1  0
  7  8  1  0
  7 12  1  0
  9 13  1  0
 10 13  2  0
 11 13  2  0
 12 13  1  0
M  CHG  2   9  -1  14   1
M  END
> <Source_Id>
D05858

> <Synonyms>
Sodium ethasulfate (USAN)
 Sodium etasulfate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium ethasulfate (USAN)

> <Canonical_Smiles>
[Na+].CCCCC(CC)COS(=O)(=O)[O-]

> <MMDid>
34491

> <Molecular_Formula>
C8H17NaO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.074526

$$$$

  SciTegic01210910592D

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  3  13  -1  14   3  15   1
M  END
> <Source_Id>
D05859

> <Synonyms>
Sodium ferric gluconate complex (USAN)
 Ferrlecit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium ferric gluconate complex (USAN)

> <Canonical_Smiles>
[Na+].[Fe+3].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
34492

> <Molecular_Formula>
C6H11FeNaO7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
271.9815118

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
M  CHG  2   2  -1   6   1
M  END
> <Source_Id>
D05861

> <Synonyms>
Sodium formaldehyde sulfoxylate (NF)
 Sodium formaldehyde sulfoxylate anhydorous

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium formaldehyde sulfoxylate (NF)

> <Canonical_Smiles>
[Na+].OS(=O)C[O-]

> <MMDid>
34493

> <Molecular_Formula>
CH3NaO3S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.970061

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  2  13  -1  14   1
M  END
> <Source_Id>
D05862

> <Synonyms>
Sodium gluconate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium gluconate (USP)

> <Canonical_Smiles>
[Na+].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
34494

> <Molecular_Formula>
C6H11NaO7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.04025

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  5  2  0
M  CHG  4   2  -1   3  -1   6   1   7   1
M  END
> <Source_Id>
D05864

> <Synonyms>
Sodium monofluorophosphate (USP)
 Aim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium monofluorophosphate (USP)

> <Canonical_Smiles>
[Na+].[Na+].[O-]P(=O)([O-])F

> <MMDid>
34495

> <Molecular_Formula>
FNa2O3P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.9364502

$$$$

  SciTegic01210910592D

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
M  CHG  2   3  -1   4   1
M  END
> <Source_Id>
D05865

> <Synonyms>
Sodium nitrite (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium nitrite (USP)

> <Canonical_Smiles>
[Na+].[O-]N=O

> <MMDid>
34496

> <Molecular_Formula>
NNaO2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
68.982674

$$$$

  SciTegic01210910592D

  8  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
M  CHG  2   7  -1   8   1
M  END
> <Source_Id>
D05866

> <Synonyms>
Sodium oxybate (USAN)
 Xyrem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium oxybate (USAN)

> <Canonical_Smiles>
[Na+].OCCCC(=O)[O-]

> <MMDid>
34497

> <Molecular_Formula>
C4H7NaO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.02929

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2  10  -1  11   1
M  END
> <Source_Id>
D05867

> <Synonyms>
Sodium phenylacetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium phenylacetate (USAN)

> <Canonical_Smiles>
[Na+].[O-]C(=O)Cc1ccccc1

> <MMDid>
34498

> <Molecular_Formula>
C8H7NaO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.034375

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  2  12  -1  13   1
M  END
> <Source_Id>
D05868

> <Synonyms>
Sodium phenylbutyrate (USAN)
 Buphenyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium phenylbutyrate (USAN)

> <Canonical_Smiles>
[Na+].[O-]C(=O)CCCc1ccccc1

> <MMDid>
34499

> <Molecular_Formula>
C10H11NaO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.065675

$$$$

  SciTegic01210910592D

  8  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <Source_Id>
D05869

> <Synonyms>
Sodium phosphate, dibasic (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium phosphate, dibasic (USP)

> <Canonical_Smiles>
O.[Na+].[Na+].OP(=O)([O-])[O-]

> <MMDid>
34500

> <Molecular_Formula>
H3Na2O5P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.951352

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  2   5  -1   6   1
M  END
> <Source_Id>
D05872

> <Synonyms>
Sodium propionate (NF)
 Sodium propionate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium propionate (NF)

> <Canonical_Smiles>
O.[Na+].CCC(=O)[O-]

> <MMDid>
34501

> <Molecular_Formula>
C3H7NaO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.02929

$$$$

  SciTegic01210910592D

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5 12  1  0
  6 12  1  0
  7 12  2  0
 11 12  1  0
  8 13  1  0
  9 13  1  0
 10 13  2  0
 11 13  1  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   6  -1   8  -1   9  -1
M  END
> <Source_Id>
D05873

> <Synonyms>
Sodium pyrophosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium pyrophosphate (USAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[O-]P(=O)([O-])OP(=O)([O-])[O-]

> <MMDid>
34502

> <Molecular_Formula>
Na4O7P2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.871009

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  20  -1  21   1
M  END
> <Source_Id>
D05875

> <Synonyms>
Sodium stearate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium stearate (NF)

> <Canonical_Smiles>
[Na+].CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
34503

> <Molecular_Formula>
C18H35NaO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.253475

$$$$

  SciTegic01210910592D

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 20 26  1  0
 22 26  1  0
M  CHG  2  24  -1  27   1
M  END
> <Source_Id>
D05876

> <Synonyms>
Sodium stearyl fumarate (NF)
 Pruv

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium stearyl fumarate (NF)

> <Canonical_Smiles>
[Na+].CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C(=O)[O-]

> <MMDid>
34504

> <Molecular_Formula>
C22H39NaO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.274605

$$$$

  SciTegic01210910592D

 17  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  7  2  0
  6  7  2  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <Source_Id>
D05877

> <Synonyms>
Sodium sulfate (USP)
 Sodium sulfate decahydrate
 Natrium Sulfuricum
 Natrii Sulfus
 Sodium sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium sulfate (USP)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-]S(=O)(=O)[O-]

> <MMDid>
34505

> <Molecular_Formula>
H20Na2O14S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.036921

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  3  5  2  0
  2  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
 10 11  1  0
  4 16  1  0
 12 16  2  0
  5 17  1  0
 14 17  2  0
 16 17  1  0
  6 18  1  0
 13 18  2  0
  7 19  2  0
 12 19  1  0
  8 20  2  0
 13 20  1  0
  9 21  2  0
 14 21  1  0
 15 22  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 10 25  1  0
 15 25  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  1
 23 28  2  0
 23 29  1  0
M  END
> <Source_Id>
D05879

> <Synonyms>
Solabegron hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Solabegron hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O[C@H](CNCCNc1cccc(c1)c2cccc(c2)C(=O)O)c3cccc(Cl)c3

> <MMDid>
34506

> <Molecular_Formula>
C23H24Cl2N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.11639842

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  6 16  1  0
 14 16  2  0
 12 17  2  0
 16 17  1  0
 13 18  2  0
 17 18  1  0
  4 19  2  0
  5 20  2  0
 19 20  1  0
 12 21  1  0
 13 22  1  0
 21 22  2  0
 14 23  1  0
 18 23  1  0
  7 24  1  0
  8 24  1  0
  9 24  1  0
 10 25  1  0
 11 25  1  0
 19 25  1  0
  1 26  1  0
 20 26  1  0
 15 27  1  0
 21 27  1  0
 15 28  1  0
 22 28  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 29 33  1  1
 30 34  1  1
 31 35  2  0
 31 36  1  0
 32 37  2  0
 32 38  1  0
M  END
> <Source_Id>
D05880

> <Synonyms>
Solypertine tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Solypertine tartrate (USAN)

> <Canonical_Smiles>
COc1ccccc1N2CCN(CCc3c[nH]c4cc5OCOc5cc34)CC2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
34507

> <Molecular_Formula>
C26H31N3O9

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.206032

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3 10  1  0
  4 10  1  0
  6 10  1  0
  3 11  1  0
  5 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  8 12  1  0
  1 13  1  0
  2 13  1  0
  9 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  1  0
  9 14  1  0
 13 15  1  0
M  END
> <Source_Id>
D05883

> <Synonyms>
Somantadine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Somantadine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(N)CC12CC3CC(CC(C3)C1)C2

> <MMDid>
34508

> <Molecular_Formula>
C14H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.17537671

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
 10 16  1  0
  3 17  2  0
 10 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
  4 20  2  0
 17 20  1  0
 21  9  1  1
 20 21  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 14 24  1  0
 15 24  1  0
 18 24  1  0
 16 27  1  0
 21 27  1  0
 19 28  1  0
 22 28  1  0
 25 28  2  0
 26 28  2  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D05891

> <Synonyms>
Sonepiprazole mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sonepiprazole mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.NS(=O)(=O)c1ccc(cc1)N2CCN(CC[C@H]3OCCc4ccccc34)CC2

> <MMDid>
34509

> <Molecular_Formula>
C22H31N3O6S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.165429

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  7  8  2  0
 11  3  1  1
  7 11  1  0
  9 11  1  0
  6 12  1  0
  9 13  2  0
 10 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D05893

> <Synonyms>
Sorbinil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbinil (USAN/INN)

> <Canonical_Smiles>
OC1=N[C@]2(CCOc3ccc(F)cc23)C(=N1)O

> <MMDid>
34510

> <Molecular_Formula>
C11H9FN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.0597212

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 17 18  1  0
 14 19  1  1
 15 20  1  1
 16 21  2  0
 17 22  1  1
 13 23  1  0
 16 23  1  0
 12 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D05894

> <Synonyms>
Sorbitan laurate (INN)
 Sorbitan monolaurate (NF)
 Span 20 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan laurate (INN)

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OC[C@H](O)C1OC[C@@H](O)[C@@H]1O

> <MMDid>
34511

> <Molecular_Formula>
C18H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.23554

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 20  1  0
 19 21  1  0
 17 22  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
 20 25  1  1
 21 26  1  1
 22 27  2  0
 23 28  1  1
 19 29  1  0
 22 29  1  0
 18 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D05895

> <Synonyms>
Sorbitan oleate (INN)
 Sorbitan monooleate (NF)
 Arlacel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan oleate (INN)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)C1OC[C@@H](O)[C@@H]1O

> <MMDid>
34512

> <Molecular_Formula>
C24H44O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.31379

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 18  1  0
 17 19  1  0
 15 20  1  0
 18 21  1  0
 19 22  1  0
 21 22  1  0
 18 23  1  1
 19 24  1  1
 20 25  2  0
 21 26  1  1
 17 27  1  0
 20 27  1  0
 16 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D05896

> <Synonyms>
Sorbitan palmitate (INN)
 Sorbitan monopalmitate (NF)
 Span 40 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan palmitate (INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1OC[C@@H](O)[C@@H]1O

> <MMDid>
34513

> <Molecular_Formula>
C22H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.29814

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 20  1  0
 19 21  1  0
 17 22  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
 20 25  1  1
 21 26  1  1
 22 27  2  0
 23 28  1  1
 19 29  1  0
 22 29  1  0
 18 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D05897

> <Synonyms>
Sorbitan stearate (INN)
 Sorbitan monostearate (NF)
 Span 60 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan stearate (INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1OC[C@@H](O)[C@@H]1O

> <MMDid>
34514

> <Molecular_Formula>
C24H46O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.32944

$$$$

  SciTegic01210910592D

 68 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 26 29  2  0
 27 30  2  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 42 45  1  0
 43 46  1  0
 44 47  1  0
 45 48  1  0
 46 49  1  0
 47 50  1  0
 48 51  1  0
 52 54  1  0
 55 53  1  1
 49 56  1  0
 50 57  1  0
 51 58  1  0
 54 59  1  0
 55 60  1  0
 59 60  1  0
 54 61  1  1
 56 62  2  0
 57 63  2  0
 58 64  2  0
 53 65  1  0
 56 65  1  0
 52 66  1  0
 60 66  1  0
 55 67  1  0
 57 67  1  0
 58 68  1  0
 59 68  1  1
M  END
> <Source_Id>
D05898

> <Synonyms>
Sorbitan trioleate (INN/NF)
 Arlacel 85 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan trioleate (INN/NF)

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)C1OC[C@@H](O)[C@@H]1OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
34515

> <Molecular_Formula>
C60H108O8

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
956.80442

$$$$

  SciTegic01210910592D

 68 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 34 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 42 45  1  0
 43 46  1  0
 44 47  1  0
 45 48  1  0
 46 49  1  0
 47 50  1  0
 48 51  1  0
 52 54  1  0
 55 53  1  1
 49 56  1  0
 50 57  1  0
 51 58  1  0
 54 59  1  0
 55 60  1  0
 59 60  1  0
 54 61  1  1
 56 62  2  0
 57 63  2  0
 58 64  2  0
 53 65  1  0
 56 65  1  0
 52 66  1  0
 60 66  1  0
 55 67  1  0
 57 67  1  0
 58 68  1  0
 59 68  1  1
M  END
> <Source_Id>
D05899

> <Synonyms>
Sorbitan tristearate (USAN/INN)
 Span 65 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorbitan tristearate (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C1OC[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
34516

> <Molecular_Formula>
C60H114O8

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.85137

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5 10  2  0
  9 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
  8 14  2  0
 10 14  1  0
 11 15  1  0
 13 15  2  0
 12 16  1  0
 13 16  1  0
  9 18  1  0
 13 18  1  0
 17 18  2  0
M  END
> <Source_Id>
D05900

> <Synonyms>
Timoprazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timoprazole (INN)

> <Canonical_Smiles>
O=S(Cc1ccccn1)c2nc3ccccc3[nH]2

> <MMDid>
34517

> <Molecular_Formula>
C13H11N3OS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.062283

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1 10  1  0
  5 10  1  0
  2 11  1  0
  7 11  2  0
  8 12  2  0
 11 12  1  0
  7 13  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 10 15  2  0
 12 16  1  0
  6 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
 16 21  2  0
  3 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 22 24  2  0
M  END
> <Source_Id>
D05901

> <Synonyms>
Picoprazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Picoprazole (INN)

> <Canonical_Smiles>
COC(=O)c1cc2[nH]c(nc2cc1C)S(=O)Cc3ncccc3C

> <MMDid>
34518

> <Molecular_Formula>
C17H17N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.099063

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  1  8  1  0
  2  8  1  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  7 13  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  3 19  1  0
 14 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D05902

> <Synonyms>
Soterenol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Soterenol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)c1ccc(O)c(NS(=O)(=O)C)c1

> <MMDid>
34519

> <Molecular_Formula>
C12H21ClN2O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.09105671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  1  8  1  0
  2  8  1  0
  7  8  1  0
  3  9  1  0
  5 10  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  6 16  2  0
 11 16  1  0
  9 17  2  0
 12 17  1  0
 10 18  1  0
 14 18  1  0
  7 19  1  0
  9 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D05903

> <Synonyms>
Sotirimod (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sotirimod (USAN)

> <Canonical_Smiles>
CC(C)Cn1c(C)nc2C(=N)Nc3cccnc3c12

> <MMDid>
34520

> <Molecular_Formula>
C14H17N5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.148395

$$$$

  SciTegic01210910592D

 18 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  1  1  1
  2  4  1  0
  1  5  1  0
  3  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  2 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  2  0
M  CHG  4   8  -1  10  -1  17   1  18   1
M  END
> <Source_Id>
D05904

> <Synonyms>
Sparfosate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sparfosate sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OC(=O)[C@@H](CC(=O)[O-])N=C([O-])CP(=O)(O)O

> <MMDid>
34521

> <Molecular_Formula>
C6H8NNa2O8P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.978296

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0  2  0  0  0
  3  4  2  0
  1  8  1  0
  9  5  1  1
  6  9  1  0
  3 10  1  0
  8 10  2  0
  4 11  1  0
 10 12  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 12 16  2  0
 13 16  1  0
  5 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
  2 22  1  0
  7 22  1  0
 23  6  1  1
  7 23  1  0
 21 23  2  0
M  END
> <Source_Id>
D05905

> <Synonyms>
Sparsomycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sparsomycin (USAN/INN)

> <Canonical_Smiles>
CSC[S@](=O)C[C@@H](CO)N=C(O)\C=C\c1c(C)nc(O)nc1O

> <MMDid>
34522

> <Molecular_Formula>
C13H19N3O5S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.076614

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
  2 14  1  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
  9 16  2  0
 10 17  2  0
 16 17  1  0
 11 18  2  0
 15 18  1  0
 16 20  1  0
 19 20  2  0
 17 21  1  0
 19 21  1  0
  3 22  1  0
 12 22  1  0
 18 22  1  0
 13 24  1  0
 19 24  1  0
 23 24  2  0
M  END
> <Source_Id>
D05906

> <Synonyms>
Leminoprazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Leminoprazole (INN)

> <Canonical_Smiles>
CC(C)CN(C)c1ccccc1CS(=O)c2nc3ccccc3[nH]2

> <MMDid>
34523

> <Molecular_Formula>
C19H23N3OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.156183

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  5  6  2  0
  4  8  1  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 16  1  0
 13 16  2  0
 14 16  1  0
  6 17  1  0
 13 18  1  0
 17 18  2  0
  7 19  1  0
 15 20  1  0
 19 20  1  0
 14 21  1  0
 22  8  1  1
  9 22  1  0
 15 22  1  0
 17 23  1  0
 18 24  1  0
  1 25  1  0
 19 25  1  1
 21 25  1  0
 10 26  1  0
 11 26  1  0
 20 26  1  1
 21 27  2  0
 12 28  1  0
 22 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
D05907

> <Synonyms>
Spiradoline mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiradoline mesylate (USAN)

> <Canonical_Smiles>
CN([C@@H]1CC[C@@]2(CCCO2)C[C@H]1N3CCCC3)C(=O)Cc4ccc(Cl)c(Cl)c4.CS(=O)(=O)O

> <MMDid>
34524

> <Molecular_Formula>
C23H34Cl2N2O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.15654942

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Ge  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  8 11  1  0
  9 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
  8 17  1  0
  9 17  1  0
 10 17  1  0
 16 17  1  0
  5 18  1  0
  6 18  1  0
 11 18  1  0
 12 18  1  0
  3 19  1  0
  4 19  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D05909

> <Synonyms>
Spirogermanium hydrochloride (USAN)
 Spiro-32 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spirogermanium hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CC[Ge]1(CC)CCC2(CCN(CCCN(C)C)C2)CC1

> <MMDid>
34525

> <Molecular_Formula>
C17H38Cl2GeN2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
1

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.16545382

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  4 14  1  0
  5 14  1  0
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  2  0
 14 17  1  0
  8 18  1  0
  9 18  1  0
 10 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  1  0
 12 20  2  0
 13 21  1  0
M  END
> <Source_Id>
D05910

> <Synonyms>
Spiromustine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiromustine (USAN/INN)

> <Canonical_Smiles>
OC1=NC2(CCCCC2)C(=O)N1CCN(CCCl)CCCl

> <MMDid>
34526

> <Molecular_Formula>
C14H23Cl2N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.11673242

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Pt  0  2
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  8  1  0
  5  8  1  0
  6  8  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
M  CHG  3  11  -1  12  -1  16   2
M  END
> <Source_Id>
D05911

> <Synonyms>
Spiroplatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiroplatin (USAN/INN)

> <Canonical_Smiles>
[Pt+2].NCC1(CN)CCCCC1.[O-]S(=O)(=O)[O-]

> <MMDid>
34527

> <Molecular_Formula>
C8H18N2O4PtS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.058659

$$$$

  SciTegic01210910592D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  4 12  1  0
  1 15  1  0
 13 16  2  0
 14 16  1  0
  5 17  1  0
 13 17  1  0
 18  6  1  1
 19  7  1  1
 14 20  1  0
 21 18  1  1
 19 21  1  0
 20 21  1  0
 22  2  1  1
  9 22  1  0
 16 22  1  0
 18 22  1  0
 23  3  1  1
 10 23  1  0
 19 23  1  0
 24  8  1  1
 11 24  1  0
 23 24  1  0
 15 25  2  0
 17 26  2  0
 12 27  1  0
 24 27  1  0
 15 28  1  0
 20 28  1  1
M  END
> <Source_Id>
D05912

> <Synonyms>
Spiroxasone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spiroxasone (USAN/INN)

> <Canonical_Smiles>
CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]45CCCO5)[C@@H]13

> <MMDid>
34528

> <Molecular_Formula>
C24H34O3S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.222866

$$$$

  SciTegic01210910592D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Dy  0  1
  3  5  1  0
  4  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 12 17  2  0
  2 18  1  0
 13 18  2  0
  3 19  1  0
  4 19  1  0
  9 19  1  0
  5 20  1  0
  7 20  1  0
 10 20  1  0
  6 21  1  0
  8 21  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
M  CHG  4  22  -1  23  -1  25  -1  30   3
M  END
> <Source_Id>
D05913

> <Synonyms>
Sprodiamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sprodiamide (USAN/INN)

> <Canonical_Smiles>
[Dy+3].CN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
34529

> <Molecular_Formula>
C16H26DyN5O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
1

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.107311

$$$$

  SciTegic01210910592D

 50 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
 10 11  1  0
  9 12  1  0
 13 15  1  0
 14 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  1 23  1  0
  2 23  1  0
 24  3  1  1
  9 24  1  0
 25 21  1  1
 22 25  1  0
 13 26  1  0
 21 26  1  0
 27 10  1  1
 24 27  1  0
 28 11  1  1
 29 14  1  1
 22 30  1  0
 31 12  1  1
 23 31  1  0
 32 28  1  1
 29 32  1  0
 30 32  1  0
 33  4  1  1
 15 33  1  0
 25 33  1  0
 29 33  1  0
 34  5  1  1
 16 34  1  0
 27 34  1  0
 28 34  1  0
 17 35  1  0
 18 36  1  0
 19 36  1  0
 20 37  1  0
 26 37  1  1
 30 38  1  1
 31 42  1  0
 39 43  1  0
 40 43  2  0
 41 43  2  0
 42 43  1  0
 45 44  1  1
 45 46  1  0
 45 47  1  0
 46 48  2  0
 46 49  1  0
M  END
> <Source_Id>
D05914

> <Synonyms>
Squalamine lactate (USAN)
 Squalamine lactate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Squalamine lactate (USAN)

> <Canonical_Smiles>
O.CC(C)[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)NCCCNCCCCN)OS(=O)(=O)O.C[C@@H](O)C(=O)O

> <MMDid>
34530

> <Molecular_Formula>
C37H73N3O9S

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.506753

$$$$

  SciTegic01210910592D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  9 10  1  0
 11 15  1  0
 12 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 13 23  1  0
 14 24  1  0
  1 25  1  0
  2 25  1  0
 15 25  1  0
  3 26  1  0
  4 26  1  0
 16 26  1  0
  5 27  1  0
 17 27  1  0
 21 27  1  0
  6 28  1  0
 18 28  1  0
 22 28  1  0
  7 29  1  0
 19 29  1  0
 23 29  1  0
  8 30  1  0
 20 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D05915

> <Synonyms>
Squalane (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Squalane (NF)

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
34531

> <Molecular_Formula>
C30H62

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.48515

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6 13  1  0
  9 13  2  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
 11 15  2  0
  7 16  2  0
  6 17  2  0
  8 18  2  0
  4 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
  5 25  1  0
 20 25  1  0
 12 26  2  0
 13 26  1  0
 14 27  1  0
 22 27  1  0
 15 28  1  0
 21 28  1  0
  1 29  1  0
  9 29  1  0
 17 29  1  0
  2 30  1  0
 10 30  1  0
 16 30  1  0
  3 31  1  0
 11 31  1  0
 18 31  1  0
 12 32  1  0
 20 33  2  0
 21 34  2  0
 22 35  2  0
M  END
> <Source_Id>
D05916

> <Synonyms>
Stallimycin hydrochloride (USAN)
 Herperal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stallimycin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N=CO)cn2C)cc1C(=O)NCCC(=N)N

> <MMDid>
34532

> <Molecular_Formula>
C22H28ClN9O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.19527871

$$$$

  SciTegic01210910592D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Sn  0  2
M  CHG  3   1  -1   2  -1   5   2
M  END
> <Source_Id>
D05918

> <Synonyms>
Stannous chloride (USAN)
 Stannous chloride dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stannous chloride (USAN)

> <Canonical_Smiles>
O.O.[Cl-].[Cl-].[Sn+2]

> <MMDid>
34533

> <Molecular_Formula>
Cl2H4O2Sn

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.86103202

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 F   0  5
    0.0000    0.0000    0.0000 F   0  5
    0.0000    0.0000    0.0000 Sn  0  2
M  CHG  3   1  -1   2  -1   3   2
M  END
> <Source_Id>
D05919

> <Synonyms>
Stannous fluoride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stannous fluoride (USP)

> <Canonical_Smiles>
[F-].[F-].[Sn+2]

> <MMDid>
34534

> <Molecular_Formula>
F2Sn

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.899003

$$$$

  SciTegic01210910592D

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Sn  0  2
    0.0000    0.0000    0.0000 Sn  0  2
  1  8  1  0
  2  8  1  0
  3  8  2  0
  7  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  2  0
  7  9  1  0
M  CHG  6   1  -1   2  -1   4  -1   5  -1  10   2  11   2
M  END
> <Source_Id>
D05920

> <Synonyms>
Stannous pyrophosphate (USAN)
 TechneScan PYP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stannous pyrophosphate (USAN)

> <Canonical_Smiles>
[Sn+2].[Sn+2].[O-]P(=O)([O-])OP(=O)([O-])[O-]

> <MMDid>
34535

> <Molecular_Formula>
O7P2Sn2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
2

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.7163222

$$$$

  SciTegic01210910592D

 45 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Sn  0  0
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  4  35  -1  36  -1  40  -1  42  -1
M  END
> <Source_Id>
D05922

> <Synonyms>
Stannsoporfin (USAN/INN)
 Stanate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stannsoporfin (USAN/INN)

> <Canonical_Smiles>
Cl.Cl.[Sn+4].CCC1=C(C)c2cc3nc(cc4nc(cc5[n-]c(cc1[n-]2)c(C)c5CC)C(=C4CCC(=O)[O-])C)c(CCC(=O)[O-])c3C

> <MMDid>
34536

> <Molecular_Formula>
C34H36Cl2N4O4Sn

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
1

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.11355802

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  8 12  2  0
  8 13  1  0
  7 14  2  0
 11 15  2  0
 14 15  1  0
 12 16  1  0
 13 17  2  0
  9 18  1  0
 11 19  1  0
 12 19  1  0
 15 20  1  0
 16 20  1  0
 16 21  2  0
 17 21  1  0
 18 22  1  0
 17 23  1  0
 22 24  1  0
 13 25  1  0
 23 26  1  0
 24 27  1  0
  2 28  1  0
 25 28  1  0
 26 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  2  0
 20 32  2  0
 21 33  1  0
 22 34  1  0
 25 35  2  0
 28 36  1  0
  3 37  1  0
 10 37  1  0
  4 38  1  0
 24 38  1  0
  5 39  1  0
 26 39  1  0
  9 40  1  0
 27 40  1  0
 23 41  1  0
 27 41  1  0
M  END
> <Source_Id>
D05924

> <Synonyms>
Steffimycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Steffimycin (USAN/INN)

> <Canonical_Smiles>
COC1C(O)C(O)C(C)OC1OC2C(OC)C(C)(O)C(=O)c3cc4C(=O)c5cc(OC)cc(O)c5C(=O)c4c(O)c23

> <MMDid>
34537

> <Molecular_Formula>
C28H30O13

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.168645

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
  1 13  1  0
 12 13  2  0
  2 14  1  0
 15  5  1  1
 11 15  1  0
 16  6  1  1
 17  7  1  1
 16 17  1  0
 18  9  1  1
 16 18  1  0
 11 19  1  0
 13 19  1  0
  8 20  1  0
 21  3  1  1
 10 21  1  0
 17 21  1  0
 20 21  1  0
 22  4  1  1
 12 22  1  0
 15 22  1  0
 18 22  1  0
 14 23  2  0
 19 24  2  0
 14 25  1  0
 20 25  1  1
M  END
> <Source_Id>
D05925

> <Synonyms>
Stenbolone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stenbolone acetate (USAN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)C(=C[C@]4(C)[C@@H]3CC[C@]12C)C

> <MMDid>
34538

> <Molecular_Formula>
C22H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.235145

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 I   0  5
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 15 21  2  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  2  0
 11 26  1  0
 14 26  1  0
 12 27  2  0
 13 27  1  0
 15 27  1  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
  8 30  1  0
 20 30  1  0
  9 31  2  0
 21 31  1  0
 22 32  1  0
 23 32  1  0
 28 32  1  0
 24 33  1  0
 25 33  1  0
 29 33  1  0
  2 34  1  0
 30 34  2  0
 31 34  1  0
M  CHG  2  34   1  35  -1
M  END
> <Source_Id>
D05926

> <Synonyms>
Stilbazium iodide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stilbazium iodide (USAN/INN)

> <Canonical_Smiles>
[I-].CC[n+]1c(C=Cc2ccc(cc2)N3CCCC3)cccc1C=Cc4ccc(cc4)N5CCCC5

> <MMDid>
34539

> <Molecular_Formula>
C31H36IN3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.19539

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 I   0  5
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  2  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
 10 20  2  0
 11 20  1  0
 12 20  1  0
 13 21  1  0
 14 21  2  0
 15 21  1  0
 16 22  2  0
 17 22  1  0
  4 23  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
 19 24  1  0
 22 24  1  0
M  CHG  2  23   1  25  -1
M  END
> <Source_Id>
D05927

> <Synonyms>
Stilonium iodide (USAN/INN)
 Elvetil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stilonium iodide (USAN/INN)

> <Canonical_Smiles>
[I-].CC[N+](CC)(CC)CCOc1ccc(\C=C\c2ccccc2)cc1

> <MMDid>
34540

> <Molecular_Formula>
C22H30INO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.137207

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  2  0
  4 10  1  0
  5 10  1  0
  8 10  2  0
  6 11  1  0
  8 12  1  0
 11 12  2  0
  7 13  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 11 16  1  0
  9 17  1  0
 12 17  1  0
M  END
> <Source_Id>
D05928

> <Synonyms>
Stiripentol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stiripentol (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)C(O)\C=C\c1ccc2OCOc2c1

> <MMDid>
34541

> <Molecular_Formula>
C14H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.125595

$$$$

  SciTegic01210910592D

113116  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
 11 15  1  0
 12 16  1  0
 13 16  1  0
 12 17  1  0
 14 18  1  0
 15 18  1  0
 17 19  1  0
 13 20  1  0
 19 20  1  0
 10 22  1  0
 14 23  1  0
 21 24  1  0
  8 27  1  0
  9 27  1  0
 21 27  1  0
 25 28  2  0
 25 29  1  0
 26 30  2  0
 26 31  1  0
  2 32  1  0
 14 32  1  0
  5 33  2  0
  6 33  1  0
  8 34  2  0
 12 35  1  0
 25 35  1  0
 13 36  1  0
 26 36  1  0
 22 37  1  0
 34 37  1  0
  7 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  2  0
 27 45  1  0
  9 46  1  0
 24 46  1  0
 11 47  1  0
 23 47  1  0
 20 48  1  0
 24 48  1  0
 21 49  1  0
 23 49  1  0
 52 54  1  0
 53 55  2  0
 50 58  1  0
 52 59  2  0
 53 59  1  0
 56 60  1  0
 60 64  1  0
 61 65  1  0
 62 65  1  0
 61 66  1  0
 63 67  1  0
 64 67  1  0
 66 68  1  0
 62 69  1  0
 68 69  1  0
 59 71  1  0
 63 72  1  0
 70 73  1  0
 57 76  1  0
 58 76  1  0
 70 76  1  0
 74 77  2  0
 74 78  1  0
 75 79  2  0
 75 80  1  0
 51 81  1  0
 63 81  1  0
 54 82  2  0
 55 82  1  0
 57 83  2  0
 61 84  1  0
 74 84  1  0
 62 85  1  0
 75 85  1  0
 71 86  1  0
 83 86  1  0
 56 87  1  0
 64 88  1  0
 65 89  1  0
 66 90  1  0
 67 91  1  0
 68 92  1  0
 71 93  2  0
 76 94  1  0
 58 95  1  0
 73 95  1  0
 60 96  1  0
 72 96  1  0
 69 97  1  0
 73 97  1  0
 70 98  1  0
 72 98  1  0
 99103  1  0
100103  1  0
101103  2  0
102103  2  0
104108  1  0
105108  1  0
106108  2  0
107108  2  0
109113  1  0
110113  1  0
111113  2  0
112113  2  0
M  END
> <Source_Id>
D05930

> <Synonyms>
Streptonicozid (USAN)
 Streptohydrazid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Streptonicozid (USAN)

> <Canonical_Smiles>
CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)\C=N\NC(=O)c4ccncc4.CNC5C(O)C(O)C(CO)OC5OC6C(OC7C(O)C(O)C(NC(=N)N)C(O)C7NC(=N)N)OC(C)C6(O)\C=N\NC(=O)c8ccncc8.OS(=O)(=O)O.OS(=O)(=
O)O.OS(=O)(=O)O

> <MMDid>
34542

> <Molecular_Formula>
C54H94N20O36S3

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
20

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1694.530183

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  2  1  1
  3  5  1  0
  4  6  1  0
  5  6  1  0
  4  7  1  0
  4  9  1  1
  8  9  2  0
  1 11  1  0
  8 11  1  0
 10 11  1  0
  2 12  1  0
  5 13  1  1
  6 14  1  1
  7 15  1  1
  8 16  1  0
 10 17  2  0
  3 18  1  0
  7 18  1  0
M  END
> <Source_Id>
D05932

> <Synonyms>
Streptozocin (USAN/INN)
 Streptozotocin
 Zanosar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Streptozocin (USAN/INN)

> <Canonical_Smiles>
CN(N=O)C(=N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@H]1O)O

> <MMDid>
34543

> <Molecular_Formula>
C8H15N3O7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.091002

$$$$

  SciTegic01210910592D

 47 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 20  9  1  1
 21 10  1  1
 20 22  1  0
 21 23  1  0
 22 24  1  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
 28 11  1  1
 26 28  1  0
 12 29  2  0
 13 30  2  0
 14 31  2  0
 15 32  2  0
 16 33  2  0
 17 34  2  0
 18 35  2  0
 19 36  2  0
  9 37  1  0
 12 37  1  0
 10 38  1  0
 13 38  1  0
 11 39  1  0
 14 39  1  0
 15 40  1  0
 22 40  1  1
 16 41  1  0
 23 41  1  1
 17 42  1  0
 24 42  1  1
 18 43  1  0
 25 43  1  1
 19 44  1  0
 26 44  1  1
 20 45  1  0
 27 45  1  0
 21 46  1  0
 28 46  1  0
 27 47  1  1
 28 47  1  0
M  END
> <Source_Id>
D05935

> <Synonyms>
Sucrose octaacetate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sucrose octaacetate (NF)

> <Canonical_Smiles>
CC(=O)OC[C@@H]1O[C@@H](O[C@]2(COC(=O)C)O[C@@H](COC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

> <MMDid>
34544

> <Molecular_Formula>
C28H38O19

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.200735

$$$$

  SciTegic01210910592D

 70 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  5  2  1  1
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 12  3  1  1
 10 12  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
 11 40  1  0
  5 41  1  0
 12 41  1  0
 11 42  1  1
 12 42  1  0
  6 43  1  1
  7 44  1  1
  8 45  1  1
  9 46  1  1
 10 47  1  1
 13 48  1  0
 14 48  2  0
 15 48  2  0
 37 48  1  0
 16 49  1  0
 17 49  2  0
 18 49  2  0
 38 49  1  0
 19 50  1  0
 20 50  2  0
 21 50  2  0
 39 50  1  0
 22 51  1  0
 23 51  2  0
 24 51  2  0
 43 51  1  0
 25 52  1  0
 26 52  2  0
 27 52  2  0
 44 52  1  0
 28 53  1  0
 29 53  2  0
 30 53  2  0
 45 53  1  0
 31 54  1  0
 32 54  2  0
 33 54  2  0
 46 54  1  0
 34 55  1  0
 35 55  2  0
 36 55  2  0
 47 55  1  0
M  CHG  8  13  -1  16  -1  19  -1  22  -1  25  -1  28  -1  31  -1  34  -1
M  CHG  8  56   1  57   1  58   1  59   1  60   1  61   1  62   1  63   1
M  END
> <Source_Id>
D05936

> <Synonyms>
Sucrosofate potassium (USAN)
 Sucrosofate potassium heptahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sucrosofate potassium (USAN)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[O-]S(=O)(=O)OC[C@@H]1O[C@@H](O[C@]2(COS(=O)(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H]
(OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]

> <MMDid>
34545

> <Molecular_Formula>
C12H28K8O42S8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
8

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1411.4917532

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  8 11  1  0
 10 11  2  0
 10 12  1  0
  6 14  1  0
 13 14  2  0
 12 15  2  0
 13 15  1  0
  1 16  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  7 21  1  0
 13 21  1  0
  9 22  1  0
 16 22  1  0
 19 22  2  0
 20 22  2  0
M  END
> <Source_Id>
D05937

> <Synonyms>
Sudoxicam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sudoxicam (USAN/INN)

> <Canonical_Smiles>
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=Nc3nccs3)O

> <MMDid>
34546

> <Molecular_Formula>
C13H11N3O4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.019099

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 17  1  0
 14 17  2  0
 15 17  1  0
  9 18  2  0
 14 18  1  0
 16 19  1  0
 10 21  1  0
 20 21  2  0
 19 22  2  0
 20 22  1  0
 19 23  1  0
  1 24  1  0
 20 24  1  0
 23 24  1  0
 11 25  1  0
 12 25  1  0
 15 25  1  0
 13 28  1  0
 18 28  1  0
  2 29  1  0
 16 29  1  0
 26 29  2  0
 27 29  2  0
M  END
> <Source_Id>
D05939

> <Synonyms>
Sufotidine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sufotidine (USAN/INN)

> <Canonical_Smiles>
CN1NC(=NC1=NCCCOc2cccc(CN3CCCCC3)c2)CS(=O)(=O)C

> <MMDid>
34547

> <Molecular_Formula>
C20H31N5O3S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.214761

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  1  0
  2 13  1  0
  4 13  1  0
  5 13  1  0
 12 14  2  0
 12 15  1  0
  3 16  1  0
 14 16  1  0
 15 17  2  0
 14 18  1  0
 17 19  1  0
 18 19  2  0
 15 20  1  0
 17 21  1  0
  6 22  1  0
  7 23  1  0
  8 23  1  0
  9 23  1  0
 16 24  2  0
 10 27  1  0
 18 27  1  0
 11 28  1  0
 19 28  1  0
  1 29  1  0
 22 29  1  0
 25 29  2  0
 26 29  2  0
M  END
> <Source_Id>
D05941

> <Synonyms>
Sulamserod hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulamserod hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CS(=O)(=O)NCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1

> <MMDid>
34548

> <Molecular_Formula>
C19H29Cl2N3O5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.12049842

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 12 17  1  0
 10 18  1  0
 16 18  2  0
  1 19  1  0
 14 19  1  0
 15 19  1  0
 15 20  2  0
M  END
> <Source_Id>
D05942

> <Synonyms>
Sulazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulazepam (USAN/INN)

> <Canonical_Smiles>
CN1C(=S)CN=C(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
34549

> <Molecular_Formula>
C16H13ClN2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.04879671

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  5  6  1  0
  2  7  1  0
  5  8  2  0
  7  8  1  0
  9 10  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  9 13  1  0
  4 14  1  0
  8 14  1  0
M  END
> <Source_Id>
D05943

> <Synonyms>
Sulbenox (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulbenox (USAN/INN)

> <Canonical_Smiles>
OC(=N)NC1CCC(=O)c2sccc12

> <MMDid>
34550

> <Molecular_Formula>
C9H10N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.046299

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  6 10  2  0
  7 10  1  0
  4 11  2  0
  5 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D05945

> <Synonyms>
Sulfabenz (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfabenz (USAN/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2

> <MMDid>
34551

> <Molecular_Formula>
C12H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.061949

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  2  0
 13 16  1  0
 12 19  1  0
 15 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D05946

> <Synonyms>
Sulfabenzamide (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfabenzamide (USP/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)N=C(O)c2ccccc2

> <MMDid>
34552

> <Molecular_Formula>
C13H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.056864

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  7  9  1  0
  6 10  2  0
  6 11  1  0
  8 14  1  0
 10 14  1  0
 12 14  2  0
 13 14  2  0
M  END
> <Source_Id>
D05947

> <Synonyms>
Sulfacetamide (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfacetamide (USP/INN)

> <Canonical_Smiles>
CC(=NS(=O)(=O)c1ccc(N)cc1)O

> <MMDid>
34553

> <Molecular_Formula>
C8H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.041214

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
  7 12  1  0
  9 13  2  0
 10 14  2  0
 13 14  1  0
 10 15  1  0
  8 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D05948

> <Synonyms>
Sulfachlorpyridazine (USP/INN)
 Nefrosul (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfachlorpyridazine (USP/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2

> <MMDid>
34554

> <Molecular_Formula>
C10H9ClN4O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.01347471

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  4  1  0
  3  5  2  0
  1  6  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  8 11  1  0
  6 12  1  0
 10 12  2  0
  7 13  2  0
 10 13  1  0
 10 14  1  0
  9 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  CHG  2  14  -1  18   1
M  END
> <Source_Id>
D05949

> <Synonyms>
Sulfadiazine sodium (USP)
 Sulfadiazine sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfadiazine sodium (USP)

> <Canonical_Smiles>
[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c2ncccn2

> <MMDid>
34555

> <Molecular_Formula>
C10H9N4NaO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.034392

$$$$

  SciTegic01210910592D

 27 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  2
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 14  1  0
 13 15  2  0
 12 16  2  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  3   8  -1  19  -1  27   2
M  END
> <Source_Id>
D05950

> <Synonyms>
Sulfanilate zinc (USAN)
 Sulfanilate zinc tetrahydrate
 Zizin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfanilate zinc (USAN)

> <Canonical_Smiles>
O.O.O.O.[Zn+2].Nc1ccc(cc1)S(=O)(=O)[O-].Nc2ccc(cc2)S(=O)(=O)[O-]

> <MMDid>
34556

> <Molecular_Formula>
C12H20N2O10S2Zn

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.9850866

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  4 11  2  0
  5 11  1  0
  2 12  2  0
  3 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 10 18  1  0
 17 19  2  0
 17 20  2  0
 14 23  1  0
 16 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D05951

> <Synonyms>
Sulfanitran (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfanitran (USAN/INN)

> <Canonical_Smiles>
CC(=Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N(=O)=O)O

> <MMDid>
34557

> <Molecular_Formula>
C14H13N3O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.057593

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  2  0
  4 13  2  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
  9 16  2  0
 12 16  1  0
 13 17  1  0
 14 17  1  0
 14 18  2  0
 11 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D05952

> <Synonyms>
Sulfaquinoxaline (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfaquinoxaline (USP/INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)N=C2Nc3ccccc3N=C2

> <MMDid>
34558

> <Molecular_Formula>
C14H12N4O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.068097

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  8 11  1  0
  7 12  2  0
 10 13  1  0
 10 16  1  0
 12 16  1  0
  9 17  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
M  END
> <Source_Id>
D05953

> <Synonyms>
Sulfasomizole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfasomizole (USAN/INN)

> <Canonical_Smiles>
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)sn1

> <MMDid>
34559

> <Molecular_Formula>
C10H11N3O2S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.029269

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
  1 12  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
  5 14  2  0
  6 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 13 17  1  0
 12 18  2  0
 16 19  1  0
 14 20  1  0
 16 20  1  0
 18 20  1  0
 15 23  1  0
 19 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D05954

> <Synonyms>
Sulfazamet (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfazamet (USAN/INN)

> <Canonical_Smiles>
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(n1)c3ccccc3

> <MMDid>
34560

> <Molecular_Formula>
C16H16N4O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.099397

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  1 14  1  0
  4 14  1  0
  5 15  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
 12 16  2  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
 16 19  1  0
 12 20  1  0
 18 20  2  0
 13 21  1  0
 14 21  1  0
 18 22  1  0
 19 23  1  0
  2 25  1  0
 17 25  1  0
  3 26  1  0
 20 26  1  0
 24 26  2  0
M  END
> <Source_Id>
D05955

> <Synonyms>
Sulfinalol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfinalol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(CCC(C)NCC(O)c2ccc(O)c(c2)S(=O)C)cc1

> <MMDid>
34561

> <Molecular_Formula>
C20H28ClNO4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.14275771

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  1  8  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
 11 14  1  0
  9 15  2  0
 10 16  1  0
 13 16  1  0
 10 17  2  0
 13 20  1  0
 15 20  1  0
 12 21  1  0
 16 21  1  0
 18 21  2  0
 19 21  2  0
M  END
> <Source_Id>
D05956

> <Synonyms>
Acetylsulfisoxazole (JAN)
 Sulfisoxazole acetyl (USP)
 Gantrisin (TN)
 Lipo gantrisin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylsulfisoxazole (JAN)

> <Canonical_Smiles>
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c2ccc(N)cc2

> <MMDid>
34562

> <Molecular_Formula>
C13H15N3O4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.078328

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  7  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  9 12  1  0
  8 13  2  0
 11 14  1  0
 11 17  1  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 15 18  2  0
 16 18  2  0
 19 21  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
M  END
> <Source_Id>
D05957

> <Synonyms>
Sulfisoxazole diolamine (USAN)
 Sulfafurazole diolamine
 Gantrisin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfisoxazole diolamine (USAN)

> <Canonical_Smiles>
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO

> <MMDid>
34563

> <Molecular_Formula>
C15H24N4O5S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.146742

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  6  2  0
  5 10  1  0
  7 10  2  0
  7 11  1  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
  8 13  1  0
 10 13  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
  8 15  1  0
 14 15  1  0
 12 16  1  0
 13 17  1  0
  4 20  1  0
  9 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D05960

> <Synonyms>
Sulfonterol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfonterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(C)NCC(O)c1ccc(O)c(CS(=O)(=O)C)c1

> <MMDid>
34564

> <Molecular_Formula>
C14H24ClNO4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.11145771

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
D05962

> <Synonyms>
Sulfur hexafluoride (USAN)
 Sonovue (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfur hexafluoride (USAN)

> <Canonical_Smiles>
FS(F)(F)(F)(F)F

> <MMDid>
34565

> <Molecular_Formula>
F6S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.9624902

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 10 11  1  0
  8 12  1  0
  7 13  1  0
 12 13  2  0
  9 14  1  0
 10 14  1  0
 11 15  1  0
 14 16  2  0
  1 20  1  0
 12 20  1  0
 13 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  2  0
M  END
> <Source_Id>
D05964

> <Synonyms>
Sulisobenzone (USP/INN)
 Sungard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulisobenzone (USP/INN)

> <Canonical_Smiles>
COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c2ccccc2

> <MMDid>
34566

> <Molecular_Formula>
C14H12O6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.035461

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  5  2  0
  3  6  2  0
  5  6  1  0
  4  7  2  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
  7 18  1  0
 10 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 13 21  2  0
 14 21  2  0
 19 21  1  0
 15 22  1  0
 16 22  2  0
 17 22  2  0
 20 22  1  0
M  END
> <Source_Id>
D05965

> <Synonyms>
Sulmarin (USAN/INN)
 Idro P2 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulmarin (USAN/INN)

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc12

> <MMDid>
34567

> <Molecular_Formula>
C10H8O10S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.955892

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  3  7  1  0
  6  8  2  0
  4 10  1  0
  9 10  2  0
  6 11  1  0
  7 11  2  0
  5 12  1  0
  7 12  1  0
  8 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  2  0
  2 16  1  0
  9 16  1  0
  9 17  1  0
M  END
> <Source_Id>
D05966

> <Synonyms>
Sulnidazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulnidazole (USAN/INN)

> <Canonical_Smiles>
CCc1ncc(N(=O)=O)n1CCN=C(S)OC

> <MMDid>
34568

> <Molecular_Formula>
C9H14N4O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.078662

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
  9 14  1  0
  2 16  1  0
  3 16  1  0
  4 17  1  0
 15 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 17 20  1  0
 18 20  1  0
 14 21  1  0
 15 21  1  0
 20 22  1  0
 16 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D05967

> <Synonyms>
Suloctidil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suloctidil (USAN/INN)

> <Canonical_Smiles>
CCCCCCCNCC(C)C(O)c1ccc(SC(C)C)cc1

> <MMDid>
34569

> <Molecular_Formula>
C20H35NOS

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.243935

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  2 11  1  0
  4 11  2  0
  3 12  1  0
 10 12  2  0
 11 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 13 17  1  0
 14 18  1  0
 16 18  1  0
 16 19  2  0
 16 20  1  0
 15 23  1  0
 19 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D05968

> <Synonyms>
Sulofenur (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulofenur (USAN/INN)

> <Canonical_Smiles>
OC(=NS(=O)(=O)c1ccc2CCCc2c1)Nc3ccc(Cl)cc3

> <MMDid>
34570

> <Molecular_Formula>
C16H15ClN2O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.04919171

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  5  1  1  1
  2  6  1  0
  4  6  1  0
  5  7  1  0
  7  9  1  1
  7 10  1  0
  8 11  1  0
  8 12  2  0
  8 13  1  0
  9 13  1  0
 10 13  1  0
  5 14  1  0
  9 15  2  0
 11 16  1  0
 11 17  2  0
  6 19  1  1
 12 19  1  0
 10 20  1  1
 12 20  1  0
  3 21  1  0
  4 21  1  0
 18 21  2  0
M  END
> <Source_Id>
D05969

> <Synonyms>
Sulopenem (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulopenem (USAN/INN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2SC(=C(N2C1=O)C(=O)O)S[C@@H]3CCS(=O)C3

> <MMDid>
34571

> <Molecular_Formula>
C12H15NO5S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.011237

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 13  2  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
  9 14  1  0
  4 15  2  0
  5 15  1  0
 12 16  1  0
 11 17  1  0
 16 18  2  0
 16 19  1  0
 12 22  1  0
 14 22  1  0
 15 23  1  0
 17 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D05970

> <Synonyms>
Sulotroban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulotroban (USAN/INN)

> <Canonical_Smiles>
OC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1

> <MMDid>
34572

> <Molecular_Formula>
C16H17NO5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.082745

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  1  0
  3 20  1  0
  4 20  1  0
 16 20  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 21 22  2  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 24 27  1  0
 24 28  2  0
M  END
> <Source_Id>
D05971

> <Synonyms>
Suloxifen oxalate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suloxifen oxalate (USAN)

> <Canonical_Smiles>
CCN(CC)CCN=S(=O)(c1ccccc1)c2ccccc2.OC(=O)C(=O)O

> <MMDid>
34573

> <Molecular_Formula>
C20H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.156244

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 14 10  1  1
 12 15  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  1
 18 23  1  1
  1 24  1  0
  2 24  1  0
 17 24  1  0
  3 25  1  0
  4 25  1  0
 18 25  1  0
 15 26  1  1
 16 27  1  1
 19 27  2  0
 13 28  1  0
 14 28  1  0
 18 28  1  0
 17 29  1  0
 20 29  1  0
 21 29  1  0
 13 30  2  0
 19 31  1  0
 20 32  2  0
 22 33  2  0
 23 34  2  0
 11 37  1  0
 22 37  1  0
 11 38  1  0
 23 38  1  0
 21 39  1  1
 24 39  1  0
 14 40  1  0
 25 40  1  0
 35 40  2  0
 36 40  2  0
M  END
> <Source_Id>
D05972

> <Synonyms>
Sultamicillin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sultamicillin (USAN/INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)OCOC(=O)[C@H]4N5[C@H](CC5=O)S(=O)(=O)C4(C)C

> <MMDid>
34574

> <Molecular_Formula>
C25H30N4O9S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.145423

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
 13 14  1  0
  1 17  1  0
 15 17  2  0
  7 18  2  0
  8 18  1  0
 15 18  1  0
  9 19  1  0
 16 19  2  0
 17 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  1  0
 16 22  1  0
 21 22  2  0
  2 23  1  0
  3 23  1  0
 13 23  1  0
 21 23  1  0
  4 24  1  0
  5 24  1  0
 14 24  1  0
 22 24  1  0
  6 27  1  0
 20 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D05973

> <Synonyms>
Sumarotene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sumarotene (USAN/INN)

> <Canonical_Smiles>
C\C(=C/c1ccc(cc1)S(=O)(=O)C)\c2ccc3c(c2)C(C)(C)CCC3(C)C

> <MMDid>
34575

> <Molecular_Formula>
C24H30O2S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.196651

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
 10 17  1  1
 12 17  2  0
  9 18  1  1
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 27  1  1
 16 27  1  0
 18 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  CHG  4  20  -1  23  -1  29   1  30   1
M  END
> <Source_Id>
D05974

> <Synonyms>
Suncillin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suncillin sodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
34576

> <Molecular_Formula>
C16H17N3Na2O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.030334

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
  3 13  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  2 16  1  0
 17 18  2  0
 13 19  2  0
 17 20  1  0
 18 21  1  0
 14 23  1  0
 14 24  2  0
 19 24  1  0
 15 25  2  0
 19 25  1  0
  7 26  1  0
  8 26  1  0
 16 26  1  0
  9 27  1  0
 10 27  1  0
 22 27  1  0
 15 28  1  0
 20 28  1  0
 21 28  1  0
 16 29  2  0
 20 30  2  0
 22 31  2  0
 21 32  1  0
 22 32  1  0
 11 33  1  0
 17 33  1  0
 12 34  1  0
 18 34  1  0
M  END
> <Source_Id>
D05975

> <Synonyms>
Suproclone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suproclone (USAN/INN)

> <Canonical_Smiles>
CCC(=O)N1CCN(CC1)C(=O)OC2N(C(=O)C3=C2SCCS3)c4ccc5ccc(Cl)nc5n4

> <MMDid>
34577

> <Molecular_Formula>
C22H22ClN5O4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.08017471

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 14 15  1  0
  3 16  1  0
  4 16  1  0
 10 17  2  0
 11 17  1  0
 12 19  1  0
 18 19  2  0
  5 20  1  0
  6 20  1  0
 13 20  1  0
 14 21  1  0
 16 21  1  0
 18 21  1  0
 18 22  1  0
 15 25  1  0
 17 25  1  0
 23 25  2  0
 24 25  2  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
M  END
> <Source_Id>
D05979

> <Synonyms>
Suricainide maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suricainide maleate (USAN)

> <Canonical_Smiles>
CCN(CC)CCN=C(O)N(CCS(=O)(=O)c1ccccc1)C(C)C.OC(=O)\C=C/C(=O)O

> <MMDid>
34578

> <Molecular_Formula>
C22H35N3O7S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.219573

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  6  7  2  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
  1 13  1  0
  9 13  1  0
 10 13  1  0
  2 14  1  0
 10 14  1  0
 12 14  1  0
 10 15  2  0
M  END
> <Source_Id>
D05980

> <Synonyms>
Suritozole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suritozole (USAN/INN)

> <Canonical_Smiles>
CN1N=C(N(C)C1=S)c2cccc(F)c2

> <MMDid>
34579

> <Molecular_Formula>
C10H10FN3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.0579462

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 14  2  0
  8 14  1  0
 13 14  1  0
  9 15  2  0
 10 16  2  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
 17 19  2  0
 18 19  1  0
 15 20  1  0
 19 20  1  0
 13 21  1  0
 20 21  2  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D05981

> <Synonyms>
Suronacrine maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suronacrine maleate (USAN)

> <Canonical_Smiles>
OC1CCCC2=C1C(=NCc3ccccc3)c4ccccc4N2.OC(=O)\C=C/C(=O)O

> <MMDid>
34580

> <Molecular_Formula>
C24H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.168523

$$$$

  SciTegic01210910592D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
 11 12  1  0
 13 17  1  0
 14 17  1  0
 15 18  1  0
 16 18  1  0
 11 19  1  0
 12 20  1  0
  1 21  1  0
  2 21  1  0
 13 21  1  0
  3 22  1  0
  4 22  1  0
 14 22  1  0
  5 23  1  0
  6 23  1  0
 15 23  1  0
  7 24  1  0
  8 24  1  0
 16 24  1  0
  9 25  1  0
 21 25  1  0
 22 25  1  0
 10 26  1  0
 23 26  1  0
 24 26  1  0
 19 27  2  0
 20 28  2  0
 17 29  1  0
 19 29  1  0
 18 30  1  0
 20 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
 36 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  END
> <Source_Id>
D05984

> <Synonyms>
Suxemerid sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Suxemerid sulfate (USAN)

> <Canonical_Smiles>
CN1C(C)(C)CC(CC1(C)C)OC(=O)CCC(=O)OC2CC(C)(C)N(C)C(C)(C)C2.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
34581

> <Molecular_Formula>
C24H48N2O12S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.26487

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  7  1  0
  4  7  1  0
  1  8  1  0
  3  8  1  0
  5  8  1  0
  2  9  1  0
  3  9  1  0
  6  9  1  0
  1 10  2  0
  2 11  2  0
  3 12  2  0
M  END
> <Source_Id>
D05985

> <Synonyms>
Symclosene (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Symclosene (USAN/INN)

> <Canonical_Smiles>
ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O

> <MMDid>
34582

> <Molecular_Formula>
C3Cl3N3O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.90052513

$$$$

  SciTegic01210910592D

 36 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 11 21  1  0
 12 22  1  0
 23 24  1  0
 13 27  2  0
 14 27  1  0
 25 27  1  0
 15 28  2  0
 16 28  1  0
 26 28  1  0
 17 29  2  0
 18 29  1  0
 19 30  2  0
 20 30  1  0
  3 31  1  0
 21 31  1  0
 25 31  1  0
  4 32  1  0
 22 32  1  0
 26 32  1  0
 23 33  1  0
 29 33  1  0
 24 34  1  0
 30 34  1  0
M  END
> <Source_Id>
D05986

> <Synonyms>
Symetine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Symetine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCCCCCN(C)Cc1ccc(OCCOc2ccc(CN(C)CCCCCC)cc2)cc1

> <MMDid>
34583

> <Molecular_Formula>
C30H50Cl2N2O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.32493342

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
  4 13  2  0
  5 14  2  0
 13 14  1  0
 11 15  1  0
 13 16  1  0
 10 17  2  0
 12 17  1  0
 14 18  1  0
 15 18  1  0
 10 19  1  0
 15 20  2  0
M  END
> <Source_Id>
D05988

> <Synonyms>
Tacedinaline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tacedinaline (USAN/INN)

> <Canonical_Smiles>
CC(=Nc1ccc(cc1)C(=O)Nc2ccccc2N)O

> <MMDid>
34584

> <Molecular_Formula>
C15H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.116427

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  2  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  1
  8 11  1  1
  5 12  1  0
  7 12  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  1  0
M  END
> <Source_Id>
D05989

> <Synonyms>
Talabostat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talabostat (USAN/INN)

> <Canonical_Smiles>
CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O

> <MMDid>
34585

> <Molecular_Formula>
C9H19BN2O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.152505

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  2  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  1
  8 11  1  1
  5 12  1  0
  7 12  1  0
  9 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  1  0
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D05990

> <Synonyms>
Talabostat mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talabostat mesylate (USAN)

> <Canonical_Smiles>
CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O.CS(=O)(=O)O

> <MMDid>
34586

> <Molecular_Formula>
C10H23BN2O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.140621

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 12  1  1  1
  6 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  1  0
  9 14  1  0
 10 15  1  0
 11 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  2  0
 17 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 18 22  2  0
 12 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D05992

> <Synonyms>
Taleranol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Taleranol (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
34587

> <Molecular_Formula>
C18H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.178025

$$$$

  SciTegic01210910592D

119125  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  7 13  1  0
  8 14  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
 28  4  1  1
  9 29  1  0
 15 29  1  0
 18 30  1  0
 16 31  1  0
 19 32  2  0
 22 33  2  0
 23 34  2  0
 17 35  1  0
 26 35  1  0
 36 20  1  1
 37 21  1  1
 16 38  1  0
 15 39  1  0
 17 40  1  0
 28 41  1  0
 25 42  2  0
 27 43  1  0
 36 45  1  0
 37 46  1  0
 41 47  1  0
 45 48  1  0
 47 49  1  0
 32 52  1  0
 44 52  1  0
 46 53  1  0
 50 53  1  0
 48 54  1  0
 25 55  1  0
 30 56  1  0
 31 57  1  0
 33 58  1  0
 42 59  1  0
 43 60  1  0
 44 61  1  0
 51 62  1  0
 34 63  1  0
 51 64  1  0
 49 65  1  0
 50 66  1  0
 54 67  1  0
 10 69  1  0
 29 70  1  0
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 41 73  1  1
 55 74  2  0
 56 75  2  0
 68 76  2  0
 11 77  1  0
 12 77  1  0
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 58 80  2  0
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 64 85  2  0
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 57 89  1  0
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 27 93  1  0
 35 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 45 98  1  1
 46 99  1  1
 47100  1  1
 48101  1  1
 49102  1  1
 50103  1  1
 51104  1  0
 56105  1  0
 58106  1  0
 59107  1  0
 60108  1  0
 61109  1  0
 68110  1  0
 28111  1  0
 65111  1  0
 37112  1  0
 66112  1  0
 36113  1  0
 67113  1  0
 52114  1  1
 67114  1  1
 54115  1  1
 66115  1  1
 53116  1  1
 68116  1  0
 62117  1  0
 65117  1  1
 22118  1  0
 63118  1  0
 23119  1  0
 64119  1  0
M  END
> <Source_Id>
D05993

> <Synonyms>
Talisomycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talisomycin (USAN/INN)

> <Canonical_Smiles>
CC(O)C(N=C(O)CC(O)C(C)N=C(O)C(N=C(O)C1=C(C)C(=N)NC(=N1)C(CC(=N)O)NC[C@@H](N)C(=N)O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](OC(=N)O)[C@H]3O)c4cnc[nH]4)C(=NC(O[C@
H]5O[C@H](C)[C@H](N)[C@H](O)[C@@H]5O)C(O)c6nc(cs6)c7nc(cs7)C(=NCCCC(N)CC(=NCCCNCCCCN)O)O)O

> <MMDid>
34588

> <Molecular_Formula>
C68H110N22O27S2

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
22

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1730.735225

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  1 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  2  0
  5 19  2  0
  6 20  2  0
 19 20  1  0
 14 21  1  0
 15 21  2  0
 13 22  1  0
 21 22  1  0
 12 23  1  0
 22 23  2  0
 14 24  1  0
 16 25  1  0
 19 26  1  0
 20 27  1  0
 17 28  1  0
 15 29  1  0
 23 29  1  0
 25 29  1  0
 24 30  2  0
 25 31  2  0
 26 32  2  0
  2 33  1  0
 18 33  1  0
 24 34  1  0
 27 34  1  0
 26 35  1  0
 27 35  1  0
M  END
> <Source_Id>
D05995

> <Synonyms>
Talmetacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talmetacin (USAN/INN)

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)OC3OC(=O)c4ccccc34)c(C)n2C(=O)c5ccc(Cl)cc5

> <MMDid>
34589

> <Molecular_Formula>
C27H20ClNO6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.09791671

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  2  0
 20  2  1  1
 17 20  1  0
 16 21  2  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 22 24  2  0
 23 24  1  0
 22 25  1  0
 21 26  1  0
 23 26  2  0
 20 27  1  0
 25 27  2  0
 24 28  1  0
 25 29  1  0
M  END
> <Source_Id>
D05996

> <Synonyms>
Talnetant hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talnetant hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC[C@@H](N=C(O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4

> <MMDid>
34590

> <Molecular_Formula>
C25H23ClN2O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.14480571

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 13 18  2  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 17 19  1  0
 14 20  1  0
 16 20  1  0
 18 20  1  0
  3 21  1  0
 15 21  1  0
 19 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D05997

> <Synonyms>
Talopram hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talopram hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCCCC1(OC(C)(C)c2ccccc12)c3ccccc3

> <MMDid>
34591

> <Molecular_Formula>
C20H26ClNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.17029171

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  1 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 11 15  1  0
 13 16  1  0
 12 17  1  0
 10 18  2  0
 15 19  2  0
 16 20  2  0
 10 21  1  0
 14 21  1  0
 15 22  1  0
 17 22  1  0
 16 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D05998

> <Synonyms>
Talosalate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talosalate (USAN/INN)

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)OC2OC(=O)c3ccccc23

> <MMDid>
34592

> <Molecular_Formula>
C17H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06339

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 12 16  1  0
 13 16  1  0
  4 17  2  0
  5 18  2  0
 17 18  1  0
 19  6  1  1
 20 21  2  0
 20 22  1  0
 14 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 21 28  1  0
 27 29  2  0
 11 30  1  0
 24 30  2  0
 12 31  1  0
 15 31  1  0
 13 32  2  0
 22 32  1  0
 16 33  2  0
 20 33  1  0
 19 34  1  0
 23 34  1  0
 21 35  1  0
 27 35  1  0
 22 36  2  0
 27 36  1  0
 23 37  2  0
 24 38  1  0
 25 39  2  0
 25 40  1  0
 26 41  2  0
 26 42  1  0
M  END
> <Source_Id>
D05999

> <Synonyms>
Talotrexin ammonium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talotrexin ammonium (USAN)

> <Canonical_Smiles>
N.NC1=C2N=C(CNc3ccc(cc3)C(=O)N[C@H](CCCN=C(O)c4ccccc4C(=O)O)C(=O)O)C=NC2=NC(=N)N1

> <MMDid>
34593

> <Molecular_Formula>
C27H30N10O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.23498

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  5  1  0
  4  6  1  0
  2  7  1  0
  3  9  1  0
  4  9  1  0
  8 10  1  0
  9 10  1  0
  5 11  1  0
  6 11  1  0
  8 11  1  0
  7 12  1  0
 10 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
M  END
> <Source_Id>
D06000

> <Synonyms>
Talsaclidine fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talsaclidine fumarate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.C#CCOC1CN2CCC1CC2

> <MMDid>
34594

> <Molecular_Formula>
C14H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.126324

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
  1 17  1  0
  2 17  1  0
  3 18  1  0
 16 18  2  0
 14 19  2  0
 15 19  1  0
 20 16  1  1
 17 20  1  0
 21 23  1  0
 22 24  1  0
 18 25  1  0
  4 26  1  0
  5 26  1  0
  6 26  1  0
 22 26  1  0
  7 27  1  0
  8 27  1  0
 19 27  1  0
 21 27  1  0
  9 28  1  0
 21 28  1  1
 22 29  1  1
 23 29  2  0
 10 30  1  0
 20 30  1  0
 24 30  1  0
 23 31  1  0
 24 32  2  0
 25 33  2  0
 25 34  1  0
M  END
> <Source_Id>
D06001

> <Synonyms>
Taltobulin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Taltobulin (USAN/INN)

> <Canonical_Smiles>
CN[C@@H](C(=N[C@@H](C(=O)N(C)[C@@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)C)O)C(C)(C)c1ccccc1

> <MMDid>
34595

> <Molecular_Formula>
C27H43N3O4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.325357

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
  7 15  1  0
  8 15  1  0
  5 16  2  0
 13 17  2  0
 15 17  1  0
 16 17  1  0
  6 18  2  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 13 23  1  0
 18 23  1  0
 14 24  2  0
 20 24  1  0
  1 25  1  0
 20 25  1  0
 22 25  1  0
  2 26  1  0
 21 26  1  0
 22 26  1  0
  9 27  1  0
 10 27  1  0
 11 27  1  0
 12 28  1  0
 14 28  1  0
 19 28  1  0
 21 29  2  0
 22 30  2  0
M  END
> <Source_Id>
D06002

> <Synonyms>
Tameridone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tameridone (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CCN3CCC(CC3)c4c[nH]c5ccccc45)c2C1=O

> <MMDid>
34596

> <Molecular_Formula>
C22H26N6O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.211724

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  2  0
  5  7  1  0
  4 10  1  0
  8 10  2  0
  5 11  2  0
  9 11  1  0
  8 12  1  0
  6 13  1  0
 12 13  2  0
  7 14  2  0
 10 14  1  0
  1 16  1  0
  2 16  1  0
 12 16  1  0
  9 17  3  0
 13 18  1  0
 15 18  2  0
  3 19  1  0
 11 19  1  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 15 21  1  0
M  END
> <Source_Id>
D06003

> <Synonyms>
Tanaproget (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tanaproget (USAN/INN)

> <Canonical_Smiles>
Cn1c(ccc1c2ccc3N=C(S)OC(C)(C)c3c2)C#N

> <MMDid>
34597

> <Molecular_Formula>
C16H15N3OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.093583

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 11 12  1  0
 10 13  1  0
  8 14  2  0
 10 15  1  0
 14 15  1  0
  9 16  2  0
 14 16  1  0
 15 17  2  0
  2 18  1  0
 11 18  1  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
 12 19  1  0
  5 20  1  0
 16 20  1  0
 17 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D06004

> <Synonyms>
Tandamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tandamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCn1c2c(CCSC2(C)CCN(C)C)c3ccccc13

> <MMDid>
34598

> <Molecular_Formula>
C18H27ClN2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.15834671

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  8 10  1  0
  9 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 15 17  1  0
 16 18  1  0
  7 19  1  0
  1 23  1  0
  2 23  1  0
  8 24  2  0
  9 24  1  0
 10 25  2  0
 11 25  1  0
 20 26  2  0
 21 27  2  0
 26 27  1  0
 20 28  1  0
 21 29  1  0
 28 29  2  0
 26 30  1  0
 22 32  2  0
 27 32  1  0
 22 33  1  0
 30 33  2  0
 24 34  1  0
 31 34  1  0
 12 35  1  0
 13 35  1  0
 14 35  1  0
 15 36  1  0
 16 36  1  0
 30 36  1  0
 17 37  1  0
 18 37  1  0
 31 37  1  0
 31 38  2  0
  3 39  1  0
 28 39  1  0
 19 40  1  0
 29 40  1  0
 23 41  1  0
 25 41  1  0
M  END
> <Source_Id>
D06005
DB05465

> <Synonyms>
Tandutinib (USAN/INN)
MLN-518

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tandutinib (USAN/INN)

> <Canonical_Smiles>
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

> <MMDid>
34599

> <Molecular_Formula>
C31H42N6O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.326754

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
 11  2  1  1
 10 11  1  0
  7 12  1  0
  9 12  2  0
  8 13  2  0
  9 13  1  0
 14  5  1  1
 11 14  1  0
 12 14  1  0
  3 15  1  0
  4 15  1  0
 10 15  1  0
 13 16  1  0
M  END
> <Source_Id>
D06007

> <Synonyms>
Tapentadol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tapentadol (USAN/INN)

> <Canonical_Smiles>
CC[C@@H]([C@H](C)CN(C)C)c1cccc(O)c1

> <MMDid>
34600

> <Molecular_Formula>
C14H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.177964

$$$$

  SciTegic01210910592D

 48 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  1  0
  9 24  2  0
 10 24  1  0
 13 24  1  0
 14 25  1  0
 18 25  2  0
  7 26  2  0
 17 26  1  0
 17 27  2  0
 22 27  1  0
 19 28  2  0
 23 28  1  0
 25 28  1  0
 11 29  2  0
 12 29  1  0
 20 30  2  0
  8 31  2  0
 26 31  1  0
 21 32  2  0
 30 32  1  0
 18 33  1  0
 19 34  1  0
 33 34  2  0
 20 35  1  0
 21 36  1  0
 35 36  2  0
 27 37  1  0
 30 38  1  0
 22 39  2  0
 31 39  1  0
 29 40  1  0
 38 40  1  0
 32 41  1  0
 37 41  2  0
 15 42  1  0
 16 42  1  0
 23 42  1  0
 37 43  1  0
 38 44  2  0
  1 45  1  0
 33 45  1  0
  2 46  1  0
 34 46  1  0
  3 47  1  0
 35 47  1  0
  4 48  1  0
 36 48  1  0
M  END
> <Source_Id>
D06008

> <Synonyms>
Tariquidar (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tariquidar (USAN/INN)

> <Canonical_Smiles>
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4N=C(O)c5cnc6ccccc6c5)cc3)Cc2cc1OC

> <MMDid>
34601

> <Molecular_Formula>
C38H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.279136

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
 13 15  1  0
 14 16  1  0
 13 17  1  0
 14 18  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
  4 20  1  0
  5 21  1  0
  6 21  1  0
 15 22  1  0
 16 23  1  0
 19 24  1  0
 25 20  1  1
 26 21  1  1
 22 27  1  1
 25 28  1  0
 23 29  1  1
 24 30  1  0
 26 31  1  0
  7 32  1  0
  8 32  1  0
  9 32  1  0
 24 33  1  1
 28 33  2  0
 27 34  2  0
 32 34  1  0
 10 35  1  0
 11 35  1  0
 25 35  1  0
 12 36  1  0
 26 36  1  0
 30 36  1  0
 17 37  1  0
 22 37  1  0
 29 37  1  0
 18 38  1  0
 23 38  1  0
 31 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  2  0
 30 42  2  0
 31 43  2  0
M  END
> <Source_Id>
D06009

> <Synonyms>
Tasidotin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tasidotin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)[C@@H](N=C(O)[C@@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N2CCC[C@@H]2C(=NC(C)(C)C)O

> <MMDid>
34602

> <Molecular_Formula>
C32H59ClN6O5

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.42354671

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 14  1  0
  2 15  1  0
  7 16  2  0
  8 16  1  0
 13 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 14 18  2  0
  5 19  2  0
 17 19  1  0
  6 20  2  0
 19 20  1  0
 12 21  1  0
 20 22  1  0
 18 23  1  0
 14 24  1  0
 15 24  2  0
 15 25  1  0
 23 25  2  0
 22 26  2  0
 22 27  1  0
 26 28  1  0
 27 29  2  0
 28 29  1  0
 13 30  1  0
 21 30  1  0
 23 30  1  0
 21 31  2  0
M  END
> <Source_Id>
D06010
DB01349

> <Synonyms>
Tasosartan (USAN/INN)
Tasosartan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tasosartan (USAN/INN)

> <Canonical_Smiles>
Cc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)c2n1

> <MMDid>
34603

> <Molecular_Formula>
C23H21N7O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.180758

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 14  2  0
  8 14  1  0
 13 14  1  0
  9 15  1  0
 13 15  2  0
 10 16  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
D06011

> <Synonyms>
Tazadolene succinate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazadolene succinate (USAN)

> <Canonical_Smiles>
OC(=O)CCC(=O)O.C1CC\C(=C/c2ccccc2)\C(C1)N3CCC3

> <MMDid>
34604

> <Molecular_Formula>
C20H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.194009

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  1  0
 15 18  1  0
 16 18  1  0
  7 19  2  0
  8 19  1  0
 20 21  2  0
 20 22  1  0
 17 24  2  0
 21 24  1  0
  1 25  1  0
 21 25  1  0
 23 25  1  0
  2 26  1  0
 22 26  1  0
 23 26  1  0
  9 27  1  0
 10 27  1  0
 11 27  1  0
 12 28  1  0
 13 28  1  0
 15 28  1  0
 16 29  1  0
 17 29  1  0
 20 29  1  0
 18 30  1  0
 22 31  2  0
 23 32  2  0
 14 33  1  0
 19 33  1  0
M  END
> <Source_Id>
D06012

> <Synonyms>
Tazifylline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazifylline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CN1C(=O)N(C)c2ncn(CC(O)CN3CCN(CCCSc4ccccc4)CC3)c2C1=O

> <MMDid>
34605

> <Molecular_Formula>
C23H34Cl2N6O3S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.17901542

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7 11  2  0
  8 11  1  0
  9 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 12 15  2  0
 13 15  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 12 17  1  0
  4 18  1  0
  5 18  1  0
  6 18  1  0
 13 18  1  0
 10 19  1  0
 16 19  2  0
 15 20  1  0
 16 21  1  0
 10 22  1  0
 14 22  1  0
M  END
> <Source_Id>
D06013

> <Synonyms>
Tazofelone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazofelone (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1cc(CC2SCN=C2O)cc(c1O)C(C)(C)C

> <MMDid>
34606

> <Molecular_Formula>
C18H27NO2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.17625

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  5  8  1  0
  6  8  1  0
  3 10  1  0
  9 10  2  0
  5 11  1  0
  7 11  1  0
  8 12  1  0
  6 13  1  0
  9 13  1  0
  4 14  1  0
  9 14  1  0
M  END
> <Source_Id>
D06014

> <Synonyms>
Tazolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)NCC(O)COc1nccs1

> <MMDid>
34607

> <Molecular_Formula>
C9H17ClN2O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.06992671

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  8 12  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
  2 17  1  0
  9 17  1  0
 11 17  1  0
 10 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 20 22  1  0
 21 23  1  0
 20 25  1  0
 21 25  1  0
 24 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
 24 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D06015

> <Synonyms>
Tazomeline citrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tazomeline citrate (USAN)

> <Canonical_Smiles>
CCCCCCSc1nsnc1C2=CCCN(C)C2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
34608

> <Molecular_Formula>
C20H31N3O7S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.160344

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  3  7  1  0
  7  6  1  1
  1  8  1  0
  5  8  2  0
  2  9  1  0
  9 10  1  0
  4 11  1  0
  7 11  1  0
  5 12  1  0
  9 12  2  0
  6 13  1  0
  8 13  1  0
 15 17  1  0
 16 18  2  0
 14 19  1  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
D06016

> <Synonyms>
Tebanicline tosylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tebanicline tosylate (USAN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)O.Clc2ccc(OC[C@H]3CCN3)cn2

> <MMDid>
34609

> <Molecular_Formula>
C16H19ClN2O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.07540671

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
 13 16  2  0
 11 17  1  0
 14 17  1  0
 15 18  2  0
 16 18  1  0
  2 19  1  0
  3 19  1  0
  4 19  1  0
 15 19  1  0
  5 20  1  0
  6 20  1  0
  7 20  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  0
M  END
> <Source_Id>
D06017

> <Synonyms>
Tebufelone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tebufelone (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCCC#C

> <MMDid>
34610

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
 10 11  2  0
  4 16  2  0
  5 16  1  0
 12 17  2  0
 15 17  1  0
  6 18  2  0
  7 18  1  0
  8 19  1  0
 13 19  2  0
 12 20  1  0
 14 20  2  0
  9 21  1  0
 14 22  1  0
 16 22  1  0
 10 23  1  0
 21 23  2  0
 13 24  1  0
 21 24  1  0
 17 25  1  0
 22 25  2  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
 18 27  1  0
 19 28  1  0
 11 29  1  0
 24 29  2  0
 15 30  1  0
 26 30  1  0
 20 31  1  0
 23 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D06018

> <Synonyms>
Tebuquine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tebuquine (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(c1O)c4ccc(Cl)cc4

> <MMDid>
34611

> <Molecular_Formula>
C26H25Cl2N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.13746742

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  7  1  0
  4  7  1  0
  8  3  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  5 15  2  0
 12 15  1  0
  5 16  1  0
 13 16  2  0
  6 17  2  0
  9 17  1  0
  7 18  1  1
 12 18  1  0
  6 19  1  0
 13 19  1  0
 14 19  1  1
  3 20  1  0
 10 21  1  1
 11 22  1  1
  2 23  1  0
  4 23  1  0
  8 24  1  0
 14 24  1  0
M  END
> <Source_Id>
D06019

> <Synonyms>
Tecadenoson (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tecadenoson (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N[C@H]4CCOC4)ncnc23

> <MMDid>
34612

> <Molecular_Formula>
C14H19N5O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.13862

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  7  1  0
  5  8  2  0
  6  9  1  0
  5 10  1  0
  4 11  1  0
  6 12  1  0
 14  1  1  1
  7 15  2  0
  9 15  1  0
  8 16  1  0
 13 16  2  0
 14 16  1  0
 10 17  2  0
 13 17  1  0
 11 18  2  0
 15 18  1  0
 18 19  1  0
 12 20  1  0
 14 20  1  0
  2 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D06020

> <Synonyms>
Tecalcet hydrochloride (USAN)
 Norcalcin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tecalcet hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cccc(c1)[C@H](C)NCCCc2ccccc2Cl

> <MMDid>
34613

> <Molecular_Formula>
C18H23Cl2NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.11566942

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
  5 14  2  0
  6 14  1  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 10 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 15 20  1  0
 11 21  1  0
 12 21  1  0
 16 22  1  0
 19 22  2  0
 17 23  1  0
 19 23  1  0
 13 24  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D06021

> <Synonyms>
Tecastemizole (USANINN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tecastemizole (USANINN)

> <Canonical_Smiles>
Fc1ccc(CN2C(=NC3CCNCC3)Nc4ccccc24)cc1

> <MMDid>
34614

> <Molecular_Formula>
C19H21FN4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.1750242

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
  5 15  2  0
  6 15  1  0
 13 15  1  0
  7 16  2  0
  8 16  1  0
 14 16  1  0
 17 19  1  0
 18 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
  9 25  1  0
 13 25  1  0
 19 25  1  0
 10 26  1  0
 14 26  1  0
 20 26  1  0
 19 27  2  0
 20 28  2  0
  3 29  1  0
 11 29  1  0
  4 30  1  0
 12 30  1  0
M  END
> <Source_Id>
D06051

> <Synonyms>
Teclozan (USAN/INN)
 Falmonox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teclozan (USAN/INN)

> <Canonical_Smiles>
CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl

> <MMDid>
34615

> <Molecular_Formula>
C20H28Cl4N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.08031884

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
M  END
> <Source_Id>
D06055

> <Synonyms>
Teflurane (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teflurane (USAN/INN)

> <Canonical_Smiles>
FC(Br)C(F)(F)F

> <MMDid>
34616

> <Molecular_Formula>
C2HBrF4

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.9197754

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  5  8  1  0
 10 12  2  0
 11 12  1  0
  6 13  1  0
  9 13  2  0
  9 14  1  0
 12 14  1  0
  7 15  1  0
 14 15  2  0
 16 17  2  0
  8 18  1  0
 16 18  1  0
 10 19  1  0
 15 19  1  0
 11 20  2  0
 16 21  1  0
 20 21  1  0
  2 22  1  0
 13 22  1  0
M  END
> <Source_Id>
D06056

> <Synonyms>
Tegaserod (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tegaserod (USAN/INN)

> <Canonical_Smiles>
CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12

> <MMDid>
34617

> <Molecular_Formula>
C16H23N5O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.19026

$$$$

  SciTegic01210910592D

122130  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 18  2  0
 16 19  2  0
 17 20  2  0
 14 21  1  0
 22 23  1  0
  2 36  1  0
  3 36  1  0
 24 36  1  0
 37  4  1  1
 15 38  1  0
 25 38  2  0
 16 39  1  0
 26 39  2  0
 17 40  1  0
 27 40  2  0
 28 41  2  0
 29 41  1  0
 25 42  1  0
 30 43  2  0
 33 44  1  0
 26 45  1  0
 27 46  1  0
 47 24  1  1
 48 31  1  1
 18 49  1  0
 42 49  2  0
 30 50  1  0
 44 50  2  0
 19 51  1  0
 45 51  2  0
 20 52  1  0
 46 52  2  0
 28 53  1  0
 29 54  2  0
 55 34  1  1
 31 56  1  0
 32 57  1  0
 42 58  1  0
 43 58  1  0
 38 59  1  0
 41 60  1  0
 43 61  1  0
 39 64  1  0
 62 64  1  0
 40 65  1  0
 63 65  1  0
 44 66  1  0
 58 66  2  0
 55 67  1  0
 67 68  1  0
 53 69  2  0
 54 69  1  0
 68 70  1  0
 37 71  1  0
 47 72  1  0
 48 73  1  0
 59 74  1  0
 60 75  1  0
 62 76  1  0
 63 77  1  0
 61 78  1  1
 70 79  1  0
 80  5  1  1
 32 80  1  0
 71 80  1  0
 45 81  1  0
 46 82  1  0
 56 83  2  0
  6 84  1  0
 47 84  1  0
 21 85  1  0
 22 85  1  0
 33 86  1  0
 35 86  1  0
 23 87  1  0
 80 87  1  0
 48 88  1  0
 76 88  2  0
 60 89  1  1
 73 89  2  0
 59 90  1  1
 75 90  2  0
 61 91  1  0
 77 91  2  0
 62 92  1  1
 72 92  2  0
 63 93  1  1
 74 93  2  0
 34 94  1  0
 49 95  1  0
 50 96  1  0
 56 97  1  0
 64 98  1  1
 65 99  1  1
 66100  1  0
 67101  1  1
 68102  1  1
 71103  1  1
 72104  1  0
 73105  1  0
 74106  1  0
 75107  1  0
 76108  1  0
 77109  1  0
 78110  2  0
 78111  1  0
 37115  1  0
 57115  1  0
 51116  1  0
 53116  1  0
 52117  1  0
 54117  1  0
 55118  1  0
 79118  1  0
 57119  1  1
 70119  1  1
 69120  1  0
 79120  1  1
 35121  1  0
112121  1  0
113121  1  0
114121  2  0
M  END
> <Source_Id>
D06057

> <Synonyms>
Telavancin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Telavancin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc3c4Oc5ccc(cc5Cl)[C@H](O)[C@H](N=C(O)[C@H](CC(C)C)NC)C(=N[C@H](CC(=N)O)C(=N[C@@H]6C(=N[C@@H]7C(=N[C@H]([C@@H](O)c8ccc(Oc3cc6
c4)c(Cl)c8)C(=N[C@@H](C(=O)O)c9cc(O)c(CNCP(=O)(O)O)c(O)c9c%10cc7ccc%10O)O)O)O)O)O)O[C@H](C)[C@@H]1O

> <MMDid>
34618

> <Molecular_Formula>
C80H107Cl3N11O27P

> <H_Count>
107

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
11

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1789.61411413

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 12 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  2  0
 15 19  2  0
 18 19  1  0
 17 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
  1 22  1  0
  6 22  1  0
  8 23  1  0
  9 23  1  0
  7 24  1  0
 12 24  1  0
 20 25  2  0
 10 26  1  0
 13 26  1  0
 25 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 21 30  2  0
M  END
> <Source_Id>
D06059

> <Synonyms>
Teloxantrone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teloxantrone hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cl.CNCCNc1ccc2c3c(nn2CCNCCO)c4c(O)ccc(O)c4C(=O)c13

> <MMDid>
34619

> <Molecular_Formula>
C21H29Cl2N5O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.15457542

$$$$

  SciTegic01210910592D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  9  1  0
  2 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 15 16  2  0
  3 18  1  0
 13 19  2  0
 15 19  1  0
 14 20  2  0
 19 20  1  0
 17 21  1  0
 16 22  1  0
 18 23  2  0
 20 24  1  0
 23 24  1  0
 21 25  2  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
  4 28  1  0
  5 28  1  0
  6 28  1  0
 18 29  1  0
 21 29  1  0
  7 30  1  0
  8 30  1  0
 17 30  1  0
 22 31  2  0
 26 32  2  0
 27 33  2  0
  9 34  1  0
 26 34  1  0
 10 35  1  0
 27 35  1  0
 22 36  1  0
 28 36  1  0
M  END
> <Source_Id>
D06060

> <Synonyms>
Teludipine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teludipine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C(=O)OCC)CN(C)C

> <MMDid>
34620

> <Molecular_Formula>
C28H39ClN2O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.24966571

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
 12 15  1  0
 16 11  1  1
 13 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  1  0
  3 21  1  0
 15 21  1  0
 16 21  1  0
 19 22  2  0
 20 23  2  0
  4 24  1  0
 19 24  1  0
 17 25  1  0
 20 25  1  0
 26 30  1  0
 27 31  1  0
 28 31  2  0
 29 31  2  0
 30 31  1  0
M  CHG  2  21   1  27  -1
M  END
> <Source_Id>
D06061

> <Synonyms>
Tematropium methylsulfate (USAN)
 Tematropium metilsulfate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tematropium methylsulfate (USAN)

> <Canonical_Smiles>
CCOC(=O)C(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c3ccccc3.COS(=O)(=O)[O-]

> <MMDid>
34621

> <Molecular_Formula>
C21H31NO8S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.17704

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
 18 23  1  0
 21 23  1  0
 19 24  1  0
 20 24  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 15 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D06062

> <Synonyms>
Temefos (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temefos (USAN/INN)

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1

> <MMDid>
34622

> <Molecular_Formula>
C16H20O6P2S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.989727

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  1 14  1  0
  9 14  2  0
  2 15  1  0
  6 15  1  0
  7 16  1  0
 10 16  1  0
 11 16  2  0
 10 17  1  0
 12 17  2  0
  9 18  1  0
 13 18  2  0
  5 19  1  0
 14 19  1  0
 17 20  1  0
 18 22  1  0
  8 23  1  0
 21 23  2  0
 11 24  1  0
 15 24  2  0
 13 25  1  0
 19 25  2  0
 12 26  1  0
 21 26  1  0
 20 27  2  0
 21 27  1  0
 20 28  1  0
M  END
> <Source_Id>
D06063

> <Synonyms>
Temelastine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temelastine (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(CC2=CNC(=NCCCCc3ncc(Br)cc3C)N=C2O)cn1

> <MMDid>
34623

> <Molecular_Formula>
C21H24BrN5O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.1164226

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
 13 16  1  0
 14 16  1  0
 10 17  2  0
 16 17  1  1
  9 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
  3 25  1  0
 16 25  1  0
  5 26  1  0
  6 26  1  0
 14 27  1  1
 15 27  1  0
M  END
> <Source_Id>
D06064

> <Synonyms>
Temocillin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temocillin (USAN)

> <Canonical_Smiles>
CO[C@]1(N=C(O)C(C(=O)O)c2ccsc2)[C@@H]3SC(C)(C)[C@H](N3C1=O)C(=O)O

> <MMDid>
34624

> <Molecular_Formula>
C16H18N2O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.055545

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1  8  1  0
  4  9  2  0
  5 10  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 11 14  2  0
  6 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
  7 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D06065

> <Synonyms>
Temodox (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temodox (USAN)

> <Canonical_Smiles>
Cc1c(C(=O)OCCO)n(=O)c2ccccc2n1=O

> <MMDid>
34625

> <Molecular_Formula>
C12H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.074623

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  2  0
  4  7  1  0
  2  8  2  0
  3  8  1  0
  5  9  1  0
  9 10  2  0
  1 11  1  0
  6 11  1  0
 10 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  4 13  2  0
  6 14  2  0
M  END
> <Source_Id>
D06067
DB00853

> <Synonyms>
Temozolomide (JAN/USAN/INN)
 Temodal (TN)
Temozolomide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Temozolomide (JAN/USAN/INN)

> <Canonical_Smiles>
CN1N=Nc2c(ncn2C1=O)C(=O)N

> <MMDid>
34626

> <Molecular_Formula>
C6H6N6O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.055224

$$$$

  SciTegic01210910592D

 73 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 20 22  1  0
 21 23  1  0
 16 24  1  0
 33  1  1  1
 17 33  1  0
 25 33  1  0
  2 34  1  0
 18 34  2  0
 35  3  1  1
 26 35  1  0
 36  4  1  1
 27 36  1  0
 37  5  1  1
 25 37  1  0
  6 38  1  0
 26 38  2  0
 39  7  1  1
 20 39  1  0
 21 40  1  0
 40 27  1  1
 28 40  1  0
 41 22  1  1
 29 41  1  0
 42 19  1  1
 30 43  1  0
 35 43  1  0
 23 44  1  0
 29 45  1  0
 34 45  1  0
 46 30  1  1
 36 46  1  0
 28 47  1  0
 44 47  1  0
 37 48  1  0
 38 49  1  0
 48 50  1  0
 49 50  1  0
 51 52  1  0
 42 53  1  0
  8 55  1  0
 31 55  1  0
 32 55  1  0
 54 55  1  0
 39 56  1  0
 51 56  1  0
 24 57  1  0
 42 57  1  0
 52 57  1  0
 31 58  1  0
 32 59  1  0
 43 60  2  0
 48 61  2  0
 49 62  1  1
 51 63  2  0
 52 64  2  0
 53 65  2  0
 54 66  2  0
 56 67  1  1
  9 68  1  0
 45 68  1  1
 10 69  1  0
 47 69  1  1
 11 70  1  0
 50 70  1  1
 46 71  1  0
 53 71  1  0
 44 72  1  1
 54 72  1  0
 41 73  1  0
 56 73  1  0
M  END
> <Source_Id>
D06068

> <Synonyms>
Temsirolimus (JAN/USAN/INN)
 Torisel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temsirolimus (JAN/USAN/INN)

> <Canonical_Smiles>
CO[C@H]1C[C@@H](C[C@H](C)[C@H]2CC(=O)[C@@H](C)\C=C(/C)\[C@H](O)[C@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(/C)\[C@@H](C[C@H]3CC[C@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@@H]4C(=O)O2)OC)CC[C@@H]1OC(=O)C(
C)(CO)CO

> <MMDid>
34627

> <Molecular_Formula>
C56H87NO16

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.602489

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  7  1  1  1
  8  2  1  1
  3  9  1  0
 10  4  1  1
 11  6  1  1
  5 12  1  0
  7 13  1  0
 11 15  1  0
 14 16  1  0
 15 16  1  0
 10 17  1  0
  8 18  1  0
 13 19  1  0
 14 20  1  0
 17 21  2  0
  9 22  2  0
 14 22  1  1
 10 23  1  0
 19 23  2  0
 13 24  1  1
 18 24  2  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  2  0
 12 29  1  0
 15 30  1  1
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
  8 35  1  0
 16 35  1  1
 11 36  1  0
 20 36  1  0
M  END
> <Source_Id>
D06069

> <Synonyms>
Temurtide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Temurtide (USAN/INN)

> <Canonical_Smiles>
C[C@H](O)[C@@H](N=C(O)[C@H](C)O[C@@H]1[C@@H](O)[C@H](CO)OC(O)[C@H]1N=C(C)O)C(=N[C@@H](CCC(=O)O)C(=N)O)O

> <MMDid>
34628

> <Molecular_Formula>
C20H34N4O12

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.217326

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  1  5  2  0
  3  7  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  8  9  2  0
  2 10  2  0
  8 11  1  0
 10 12  1  0
 11 12  2  0
 11 13  1  0
  7 15  1  0
 14 16  2  0
  9 17  1  0
 13 17  1  0
 14 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
  5 21  1  0
 10 21  1  0
M  END
> <Source_Id>
D06072

> <Synonyms>
Tenidap (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenidap (USAN/INN)

> <Canonical_Smiles>
OC(=N)N1C(=O)\C(=C(/O)\c2cccs2)\c3cc(Cl)ccc13

> <MMDid>
34629

> <Molecular_Formula>
C14H9ClN2O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.00224171

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  4  2  0
  1  5  2  0
  3  7  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  8  9  2  0
  2 10  2  0
  8 11  1  0
 10 12  1  0
 11 12  2  0
 11 13  1  0
  7 15  1  0
 14 16  2  0
  9 17  1  0
 13 17  1  0
 14 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
  5 21  1  0
 10 21  1  0
M  CHG  2  18  -1  22   1
M  END
> <Source_Id>
D06073

> <Synonyms>
Tenidap sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenidap sodium (USAN)

> <Canonical_Smiles>
[Na+].OC(=N)N1C(=O)\C(=C(/[O-])\c2cccs2)\c3cc(Cl)ccc13

> <MMDid>
34630

> <Molecular_Formula>
C14H8ClN2NaO3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.98418671

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  1  1  1
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  3 11  2  0
  8 11  1  0
  3 12  1  0
  9 12  2  0
  4 13  2  0
  7 13  1  0
  2 14  1  0
  4 14  1  0
  9 14  1  0
  5 18  1  0
  6 18  1  0
  5 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
M  END
> <Source_Id>
D06074

> <Synonyms>
Tenofovir (USAN)
 Tenofovir hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenofovir (USAN)

> <Canonical_Smiles>
O.C[C@@H](Cn1cnc2c(N)ncnc12)OCP(=O)(O)O

> <MMDid>
34631

> <Molecular_Formula>
C9H16N5O5P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.088907

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  8 10  1  0
  9 11  2  0
  7 12  1  0
  3 14  2  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  1  0
 13 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 13 19  2  0
 14 19  1  0
 12 20  1  0
 15 21  1  0
 16 22  2  0
  1 23  1  0
 20 23  1  0
 17 24  1  0
 19 24  1  0
 22 24  1  0
 20 25  2  0
 23 26  1  0
  2 27  1  0
 18 27  1  0
M  END
> <Source_Id>
D06075

> <Synonyms>
Tepoxalin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tepoxalin (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1)n2nc(CCC(=O)N(C)O)cc2c3ccc(Cl)cc3

> <MMDid>
34632

> <Molecular_Formula>
C20H20ClN3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.11931971

$$$$

  SciTegic01210910592D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 18 20  1  0
 19 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 29  2  1  1
  3 29  1  0
 27 30  1  0
 28 30  2  0
 11 31  2  0
 30 31  1  0
 12 32  2  0
 31 32  1  0
 19 33  1  0
 34 18  1  1
 35 13  1  1
 36 27  1  1
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 29 43  1  0
 33 44  1  1
 34 45  1  0
 37 46  1  1
 38 47  1  1
 35 48  1  0
 36 49  1  0
 39 50  1  1
 43 51  1  0
 40 52  1  1
 41 54  2  0
 53 55  2  0
 53 56  1  0
 22 57  1  0
 53 57  1  0
 28 58  1  0
 32 58  1  0
 33 59  1  0
 42 59  2  0
 34 60  1  0
 46 60  2  0
 35 61  1  0
 47 61  2  0
 36 62  1  0
 44 62  2  0
 43 63  1  1
 45 63  2  0
 23 64  1  0
 37 64  1  0
 48 64  1  0
 24 65  1  0
 38 65  1  0
 49 65  1  0
 25 66  1  0
 39 66  1  0
 51 66  1  0
 26 67  1  0
 40 67  1  0
 50 67  1  0
 41 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
 46 72  1  0
 47 73  1  0
 48 74  2  0
 49 75  2  0
 50 76  2  0
 51 77  2  0
 52 78  2  0
 52 79  1  0
M  END
> <Source_Id>
D06076

> <Synonyms>
Teprotide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teprotide (USAN/INN)

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N=C(O)[C@@H](CCC(=N)O)N=C(O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N=C(O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)N=C(O)[C@H]5CCC(=N5)O)C(=O)N6CCC[C@@H]6C(=O)N7CCC[C@@H]7C(=O)O

> <MMDid>
34633

> <Molecular_Formula>
C53H76N14O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
14

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1100.576716

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  2  0
  6 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  8 17  1  0
 14 17  2  0
  9 18  1  0
 15 18  2  0
 10 19  2  0
 14 19  1  0
 11 20  2  0
 17 20  1  0
 18 20  1  0
 12 21  1  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
 16 24  3  0
 13 25  2  0
 15 25  1  0
 16 26  1  0
 22 26  2  0
 19 27  1  0
 22 27  1  0
 22 28  1  0
 23 28  1  0
 21 29  2  0
 21 30  1  0
M  END
> <Source_Id>
D06077

> <Synonyms>
Terbogrel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terbogrel (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)NC(=NC#N)Nc1cccc(c1)\C(=C/CCCC(=O)O)\c2cccnc2

> <MMDid>
34634

> <Molecular_Formula>
C23H27N5O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.216475

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
  8 16  1  0
 17 19  1  0
 18 20  1  0
  9 21  1  0
  2 23  1  0
 10 23  1  0
 11 24  2  0
 12 24  1  0
 13 25  1  0
 22 25  2  0
 14 26  2  0
 15 26  1  0
 22 27  1  0
 23 27  2  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 24 28  1  0
 27 29  1  0
 16 30  1  0
 17 30  1  0
 18 30  1  0
 19 31  1  0
 20 31  1  0
 25 31  1  0
 21 32  1  0
 26 32  1  0
M  END
> <Source_Id>
D06079

> <Synonyms>
Teroxalene hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teroxalene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCC(C)(C)c1ccc(OCCCCCCN2CCN(CC2)c3ccc(C)c(Cl)c3)cc1

> <MMDid>
34635

> <Molecular_Formula>
C28H42Cl2N2O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.26741842

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  1  1  1
  4  7  1  0
  8  2  1  1
  5  8  1  0
  9  3  1  1
  6  9  1  0
  1 13  1  0
 10 13  1  0
 11 13  1  0
  2 14  1  0
 10 14  1  0
 12 14  1  0
  3 15  1  0
 11 15  1  0
 12 15  1  0
 10 16  2  0
 11 17  2  0
 12 18  2  0
  4 19  1  0
  7 19  1  0
  5 20  1  0
  8 20  1  0
  6 21  1  0
  9 21  1  0
M  END
> <Source_Id>
D06080

> <Synonyms>
Teroxirone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Teroxirone (USAN)

> <Canonical_Smiles>
O=C1N(C[C@@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@@H]4CO4

> <MMDid>
34636

> <Molecular_Formula>
C12H15N3O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.096087

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  4  8  1  0
  5  8  1  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  6 10  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
D06081

> <Synonyms>
Terpin hydrate (USP)
 Terpin monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terpin hydrate (USP)

> <Canonical_Smiles>
O.CC(C)(O)C1CCC(C)(O)CC1

> <MMDid>
34637

> <Molecular_Formula>
C10H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.156895

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 10 18  1  0
 15 18  1  0
 14 19  2  0
 16 19  1  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
M  END
> <Source_Id>
D06082

> <Synonyms>
Tesicam (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tesicam (USAN)

> <Canonical_Smiles>
OC1=NC(=O)C(C(=O)Nc2ccc(Cl)cc2)c3ccccc13

> <MMDid>
34638

> <Molecular_Formula>
C16H11ClN2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.04582071

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
  7 11  1  0
 10 11  1  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 10 14  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 17  1  0
 15 18  1  0
 16 19  2  0
M  END
> <Source_Id>
D06083

> <Synonyms>
Tesimide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tesimide (USAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)\C(=C/c2ccccc2)\C3=C1CCCC3

> <MMDid>
34639

> <Molecular_Formula>
C16H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.110279

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  8 17  2  0
  9 17  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 16 18  1  0
 12 19  2  0
 13 19  1  0
  3 20  1  0
  4 20  1  0
 14 20  1  0
 15 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D06084

> <Synonyms>
Tesmilifene hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tesmilifene hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCOc1ccc(Cc2ccccc2)cc1

> <MMDid>
34640

> <Molecular_Formula>
C19H26ClNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.17029171

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  1  0
 17 19  1  0
 12 22  1  0
 20 22  2  0
 11 23  1  0
 21 23  1  0
 16 24  1  0
 20 24  1  0
 25 13  1  1
 26 14  1  1
 25 26  1  0
 27 17  1  1
 25 27  1  0
 15 28  1  0
 21 29  1  0
 30  2  1  1
 18 30  1  0
 22 30  1  0
 27 30  1  0
 31  3  1  1
 19 31  1  0
 26 31  1  0
 28 31  1  0
 23 32  2  0
 24 33  2  0
 29 34  2  0
 28 35  1  1
 29 35  1  0
M  END
> <Source_Id>
D06085

> <Synonyms>
Testosterone ketolaurate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone ketolaurate (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
34641

> <Molecular_Formula>
C31H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.35526

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
  6 18  2  0
  7 18  1  0
 16 18  1  0
  8 19  1  0
 17 19  2  0
 12 20  1  0
 17 20  1  0
 21  9  1  1
 22 10  1  1
 21 22  1  0
 23 13  1  1
 21 23  1  0
 11 24  1  0
 16 25  1  0
 26  1  1  1
 14 26  1  0
 19 26  1  0
 23 26  1  0
 27  2  1  1
 15 27  1  0
 22 27  1  0
 24 27  1  0
 20 28  2  0
 25 29  2  0
 24 30  1  1
 25 30  1  0
M  END
> <Source_Id>
D06086

> <Synonyms>
Testosterone phenylacetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone phenylacetate (USAN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2OC(=O)Cc5ccccc5

> <MMDid>
34642

> <Molecular_Formula>
C27H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.250795

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 17 19  1  0
 18 20  1  0
 13 22  1  0
 21 22  2  0
 17 23  1  0
 21 23  1  0
 24 14  1  1
 25 15  1  1
 24 25  1  0
 26 18  1  1
 24 26  1  0
 16 27  1  0
 12 28  1  0
 29  2  1  1
 19 29  1  0
 22 29  1  0
 26 29  1  0
 30  3  1  1
 20 30  1  0
 25 30  1  0
 27 30  1  0
 23 31  2  0
 28 32  2  0
 27 33  1  1
 28 33  1  0
M  END
> <Source_Id>
D06087

> <Synonyms>
Testosterone undecanoate (USAN)
 Andriol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Testosterone undecanoate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
34643

> <Molecular_Formula>
C30H48O3

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.360345

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  3 17  1  0
  9 17  1  0
  2 18  1  0
  5 18  1  0
 10 18  1  0
  4 19  1  0
  7 19  1  0
 11 19  1  0
  6 20  1  0
  8 20  1  0
 12 20  1  0
 13 21  2  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  2  0
 16 28  1  0
M  END
> <Source_Id>
D06092

> <Synonyms>
Tetraxetan (USAN)
 DOTA acid

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetraxetan (USAN)

> <Canonical_Smiles>
OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

> <MMDid>
34644

> <Molecular_Formula>
C16H28N4O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.190716

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  5  7  2  0
  4  8  2  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  8 18  1  0
 10 18  1  0
 17 18  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
 19 26  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  1
 23 29  1  1
 24 30  1  1
 25 31  1  1
M  END
> <Source_Id>
D06093

> <Synonyms>
Tetrazolast meglumine (USAN)
 Tetrazolast meglumine monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetrazolast meglumine (USAN)

> <Canonical_Smiles>
O.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.c1ccc2c(c1)cc(c3nn[nH]n3)c4nnnn24

> <MMDid>
34645

> <Molecular_Formula>
C17H25N9O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.192781

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 17 18  1  0
  5 19  1  0
  9 19  1  0
  6 20  1  0
 10 20  1  0
  7 21  1  0
 11 21  1  0
  8 22  1  0
 12 22  1  0
 13 23  1  0
 14 23  1  0
 17 23  1  0
 15 24  1  0
 16 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D06094

> <Synonyms>
Tetrofosmin (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetrofosmin (JAN/USAN/INN)

> <Canonical_Smiles>
CCOCCP(CCOCC)CCP(CCOCC)CCOCC

> <MMDid>
34646

> <Molecular_Formula>
C18H40O4P2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.240184

$$$$

  SciTegic01210910592D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  8  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  1  0
 19  1  1  1
  9 19  1  0
 20  2  1  1
 11 20  1  0
 21  3  1  1
 12 21  1  0
 22  4  1  1
 15 22  1  0
 23  5  1  1
 24  6  1  1
 10 25  1  0
 25 16  1  1
 16 26  2  0
 17 26  1  0
 27 13  1  1
 14 27  1  0
 18 28  1  0
 29 15  1  1
 24 29  1  0
 30 19  1  1
 23 30  1  0
 25 30  1  0
 28 31  2  0
 23 32  1  0
 31 32  1  0
 20 33  1  0
 22 33  1  0
 21 34  1  0
 34 26  1  1
 31 35  1  0
 17 36  1  0
 28 37  1  0
 32 38  2  0
 35 39  2  0
  7 40  1  0
 24 40  1  0
 18 41  1  0
 35 41  1  0
 27 42  1  0
 34 42  1  0
 29 43  1  0
 33 43  1  1
M  CHG  2  37  -1  44   1
M  END
> <Source_Id>
D06095

> <Synonyms>
Tetronasin sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetronasin sodium (USAN)

> <Canonical_Smiles>
[Na+].CO[C@H](C)[C@@H]1C[C@@H](C)[C@H](O1)[C@H](C)\C=C\[C@H]2CC[C@H](C)[C@H](O2)\C(=C\[C@@H]3CCC[C@H](C)[C@H]3[C@@H](C)C(=O)C4=C([O-])COC4=O)\CO

> <MMDid>
34647

> <Molecular_Formula>
C35H53NaO8

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.363815

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
M  END
> <Source_Id>
D06096

> <Synonyms>
Tetroquinone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetroquinone (USAN/INN)

> <Canonical_Smiles>
OC1=C(O)C(=O)C(=C(O)C1=O)O

> <MMDid>
34648

> <Molecular_Formula>
C6H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.00079

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6 10  1  0
  7 10  2  0
  8 10  1  0
  6 11  1  0
  9 11  2  0
  7 12  1  0
  8 13  2  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 15 17  2  0
 16 18  2  0
  9 19  1  0
 16 19  1  0
 15 20  1  0
 16 20  1  0
  1 21  1  0
  4 21  1  0
  2 22  1  0
 12 22  1  0
  3 23  1  0
 13 23  1  0
  5 24  1  0
 14 24  1  0
M  END
> <Source_Id>
D06097

> <Synonyms>
Tetroxoprim (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetroxoprim (USAN/INN)

> <Canonical_Smiles>
COCCOc1c(OC)cc(CC2=CNC(=N)NC2=N)cc1OC

> <MMDid>
34649

> <Molecular_Formula>
C16H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.164106

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  9 10  1  0
  8 11  2  0
  2 12  1  0
  9 12  1  0
 11 12  1  0
M  END
> <Source_Id>
D06099

> <Synonyms>
Tetrydamine (USAN)
 Tetridamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetrydamine (USAN)

> <Canonical_Smiles>
CNc1c2CCCCc2nn1C

> <MMDid>
34650

> <Molecular_Formula>
C9H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.126597

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  2  0
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  3 11  1  0
  7 12  2  0
  7 13  1  0
 10 13  2  0
  2 14  1  0
  9 14  1  1
 10 14  1  0
  4 15  1  0
  8 16  1  1
 10 17  1  0
  6 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D06100

> <Synonyms>
Tezacitabine (USAN)
 Tezacitabine monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tezacitabine (USAN)

> <Canonical_Smiles>
O.OC[C@@H]1O[C@H](N2C=CC(=N)N=C2O)\C(=C\F)\[C@H]1O

> <MMDid>
34651

> <Molecular_Formula>
C10H14FN3O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.0917502

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  6 12  2  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 13 15  1  0
  1 16  1  0
  2 16  1  0
 10 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
 15 18  1  0
 19 21  1  0
 20 22  2  0
 19 23  2  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 23 25  1  0
 24 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  CHG  2  16   1  26  -1
M  END
> <Source_Id>
D06101

> <Synonyms>
Thenium closylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thenium closylate (USAN)

> <Canonical_Smiles>
C[N+](C)(CCOc1ccccc1)Cc2cccs2.[O-]S(=O)(=O)c3ccc(Cl)cc3

> <MMDid>
34652

> <Molecular_Formula>
C21H24ClNO4S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.08352871

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
 14 15  2  0
 14 16  1  0
  1 19  1  0
  2 19  1  0
 17 19  1  0
 12 20  1  0
 11 21  2  0
 15 21  1  0
  3 22  1  0
 15 22  1  0
 18 22  1  0
  4 23  1  0
 16 23  1  0
 18 23  1  0
  9 24  1  0
 11 24  1  0
 14 24  1  0
 16 25  2  0
 17 26  2  0
 18 27  2  0
 10 28  1  0
 17 28  1  0
 13 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D06102

> <Synonyms>
Theofibrate (USAN)
 Etofylline clofibrate (INN)
 Duolip (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Theofibrate (USAN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CCOC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C1=O

> <MMDid>
34653

> <Molecular_Formula>
C19H21ClN4O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.12004871

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
M  END
> <Source_Id>
D06103

> <Synonyms>
Theophylline (USP)
 Theophylline monohydrate
 Accurbron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Theophylline (USP)

> <Canonical_Smiles>
O.CN1C(=O)N(C)c2[nH]cnc2C1=O

> <MMDid>
34654

> <Molecular_Formula>
C7H10N4O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.075291

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  CHG  2  18  -1  19   1
M  END
> <Source_Id>
D06104

> <Synonyms>
Theophylline sodium glycinate (USP)
 Asbron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Theophylline sodium glycinate (USP)

> <Canonical_Smiles>
[Na+].CN1C(=O)N(C)c2[nH]cnc2C1=O.NCC(=O)[O-]

> <MMDid>
34655

> <Molecular_Formula>
C9H12N5NaO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.0787

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  6  8  2  0
  9 10  2  0
  2 11  2  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  3 13  2  0
  6 13  1  0
  5 14  1  0
  9 14  1  0
  7 15  2  0
  9 15  1  0
  1 16  1  0
  3 16  1  0
  8 16  1  0
  6 17  1  0
 17 18  2  0
 17 19  2  0
  7 20  1  0
  8 20  1  0
M  END
> <Source_Id>
D06105

> <Synonyms>
Thiamiprine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamiprine (USAN/INN)

> <Canonical_Smiles>
Cn1cnc(c1SC2=NC(=N)Nc3[nH]cnc23)N(=O)=O

> <MMDid>
34656

> <Molecular_Formula>
C9H8N8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
8

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.049093

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  7 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  END
> <Source_Id>
D06106

> <Synonyms>
Thiamylal

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiamylal

> <Canonical_Smiles>
CCCC(C)C1(CC=C)C(=NC(=S)N=C1O)O

> <MMDid>
34657

> <Molecular_Formula>
C12H18N2O2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.108899

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 14  1  0
 13 14  1  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 16 18  1  0
 13 19  1  0
 15 19  1  0
 16 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
D06107

> <Synonyms>
Thiazinamium chloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiazinamium chloride (USAN)

> <Canonical_Smiles>
[Cl-].CC(CN1c2ccccc2Sc3ccccc13)[N+](C)(C)C

> <MMDid>
34658

> <Molecular_Formula>
C18H23ClN2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.12704671

$$$$

  SciTegic01210910592D

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  8 11  2  0
  9 11  2  0
 12 13  1  0
M  CHG  4   7  -1  10  -1  14   1  15   1
M  RAD  1  12   1
M  END
> <Source_Id>
D06108

> <Synonyms>
Thimerfonate sodium (USAN)
 Sodium timerfonate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thimerfonate sodium (USAN)

> <Canonical_Smiles>
[Na+].[Hg+].C[CH].[O-]S(=O)(=O)c1ccc([S-])cc1

> <MMDid>
34659

> <Molecular_Formula>
C8H8HgNaO3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.947072

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  1  7  2  0
  2  7  1  0
  1  8  1  0
  3  8  1  0
  3  9  1  0
  5  9  1  0
  4 10  2  0
  5 10  1  0
  4 11  1  0
M  END
> <Source_Id>
D06109

> <Synonyms>
Thioguanine (USP)
 Thioguanine hydrate
 Thioguanine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thioguanine (USP)

> <Canonical_Smiles>
O.SC1=NC(=N)Nc2[nH]cnc12

> <MMDid>
34660

> <Molecular_Formula>
C5H7N5OS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.037131

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
  9 17  1  0
 13 17  1  0
 13 18  2  0
 12 19  1  0
M  END
> <Source_Id>
D06110

> <Synonyms>
Thiosalan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiosalan (USAN/INN)

> <Canonical_Smiles>
Sc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2

> <MMDid>
34661

> <Molecular_Formula>
C13H8Br3NOS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.7876728

$$$$

  SciTegic01210910592D

114123  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1 14  1  0
  2 15  1  0
 16 17  2  0
 18 19  1  0
  3 26  1  0
 14 26  1  0
  4 27  2  0
  5 28  2  0
  6 29  2  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 33 10  1  1
 11 34  1  0
 12 35  1  0
 16 36  1  0
 20 37  2  0
 32 37  1  0
 36 37  1  0
 15 38  2  0
 39 17  1  1
 18 40  1  0
 20 41  1  0
 21 42  2  0
 22 43  2  0
 24 44  2  0
 23 45  1  0
 25 46  2  0
 26 47  1  0
 33 48  1  0
 34 49  1  0
 36 50  2  0
 39 51  1  0
 50 51  1  0
 42 52  1  0
 27 54  1  0
 29 55  1  0
 28 56  1  0
 30 57  1  0
 31 58  1  0
 43 59  1  0
 44 60  1  0
 46 61  1  0
 45 62  1  0
 47 63  1  0
 48 64  1  0
 38 65  1  0
 40 66  1  0
 49 67  1  0
 53 68  1  0
 41 69  1  0
 13 71  1  0
 35 71  1  0
 53 71  1  1
 72 19  1  1
 52 72  1  0
 70 72  1  0
 54 73  2  0
 27 74  1  0
 55 74  2  0
 28 75  1  0
 57 75  2  0
 31 76  1  0
 56 76  2  0
 29 77  1  0
 59 77  2  0
 30 78  1  0
 63 78  2  0
 39 79  1  0
 47 79  1  0
 41 80  2  0
 50 80  1  0
 40 81  2  0
 52 81  1  0
 38 82  1  0
 64 82  2  0
 42 83  1  0
 67 83  2  0
 45 84  1  0
 65 84  2  0
 43 85  1  0
 66 85  2  0
 44 86  1  0
 68 86  2  0
 46 87  1  0
 70 87  2  0
 48 88  1  1
 61 88  2  0
 49 89  1  1
 60 89  2  0
 53 90  1  0
 62 90  2  0
 58 91  2  0
 72 91  1  0
 32 92  1  0
 33 93  1  0
 35 94  1  0
 51 95  1  1
 54 96  1  0
 55 97  1  0
 56 98  1  0
 57 99  1  0
 58100  1  0
 59101  1  0
 60102  1  0
 61103  1  0
 62104  1  0
 63105  1  0
 64106  1  0
 69107  2  0
 71108  1  0
 34109  1  0
 69109  1  0
 23110  1  0
 65110  1  0
 22111  1  0
 66111  1  0
 21112  1  0
 67112  1  0
 24113  1  0
 68113  1  0
 25114  1  0
 70114  1  0
M  END
> <Source_Id>
D06111

> <Synonyms>
Thiostrepton (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiostrepton (USP)

> <Canonical_Smiles>
CCC(C)C1N[C@H]2C=Cc3c(cc(nc3[C@@H]2O)C(=O)OC(C)[C@H]4N=C(O)c5csc(n5)[C@@H](N=C(O)C6CSC(=N6)\C(=C\C)\N=C(O)[C@H](N=C(O)c7csc(n7)[C@]8(CCC(=NC8c9csc4n9)c%10nc(cs%10)C(=NC(=C)C(=NC(=C)C(=N)O)O)O)N=C(O)C(
C)N=C(O)C(=C)N=C(O)C(C)N=C1O)[C@H](C)O)C(C)(O)C(C)O)C(C)O

> <MMDid>
34662

> <Molecular_Formula>
C72H85N19O18S5

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
19

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1663.492356

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D06112

> <Synonyms>
Thiphenamil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiphenamil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCSC(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
34663

> <Molecular_Formula>
C20H26ClNOS

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.14236271

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
M  CHG  2  19  -1  25   1
M  END
> <Source_Id>
D06113

> <Synonyms>
Thiphencillin potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiphencillin potassium (USAN)

> <Canonical_Smiles>
[K+].CC1(C)S[C@H]2[C@@H](N=C([O-])CSc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
34664

> <Molecular_Formula>
C16H17KN2O4S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.0266819

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 12  2  0
  1 13  1  0
  2 13  1  0
 11 13  1  0
 10 14  2  0
  9 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D06115

> <Synonyms>
Thozalinone (USAN)
 Tozalinone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thozalinone (USAN)

> <Canonical_Smiles>
CN(C)C1=NC(=O)C(O1)c2ccccc2

> <MMDid>
34665

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  3  7  1  0
  8 10  1  0
  9 11  2  0
  4 12  1  0
  5 13  1  0
  1 16  1  0
  2 16  1  0
  8 17  2  0
  9 17  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
  6 19  1  0
 20  7  1  1
 21 15  1  1
 22 14  1  1
 15 23  1  0
 16 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 24 28  1  0
 22 29  1  0
 12 31  1  0
 19 32  1  1
 30 33  2  0
 30 34  1  0
 13 35  1  0
 30 35  1  0
 20 36  1  0
 25 36  2  0
 21 37  1  0
 26 37  2  0
 22 38  1  0
 28 38  2  0
 24 39  1  1
 27 39  2  0
 18 40  1  0
 23 41  2  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  2  0
 29 48  1  0
M  END
> <Source_Id>
D06117

> <Synonyms>
Thymopentin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thymopentin (USAN/INN)

> <Canonical_Smiles>
CC(C)[C@@H](N=C(O)[C@@H](CC(=O)O)N=C(O)[C@@H](CCCCN)N=C(O)[C@H](N)CCCNC(=N)N)C(=N[C@H](Cc1ccc(O)cc1)C(=O)O)O

> <MMDid>
34666

> <Molecular_Formula>
C30H49N9O9

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.365326

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  8  9  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
  6 15  1  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 11 18  2  0
  7 19  1  0
 16 19  2  0
 12 20  1  0
 17 21  2  0
 18 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  4 25  1  0
  5 25  1  0
  8 25  1  0
 20 26  2  0
  3 27  1  0
 19 27  1  0
  9 28  1  0
 20 28  1  0
 15 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D06119

> <Synonyms>
Thyromedan hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thyromedan hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN(CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1

> <MMDid>
34667

> <Molecular_Formula>
C21H25ClI3NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.86061571

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  9 12  1  0
  7 13  2  0
 10 13  1  0
  5 14  1  0
  7 14  1  0
 12 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
  1 18  1  0
  8 18  1  0
M  END
> <Source_Id>
D06123

> <Synonyms>
Tiacrilast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiacrilast (USAN/INN)

> <Canonical_Smiles>
CSc1ccc2N=CN(\C=C\C(=O)O)C(=O)c2c1

> <MMDid>
34668

> <Molecular_Formula>
C12H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.041214

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  9 12  1  0
  7 13  2  0
 10 13  1  0
  5 14  1  0
  7 14  1  0
 12 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
  1 18  1  0
  8 18  1  0
M  CHG  2  16  -1  19   1
M  END
> <Source_Id>
D06124

> <Synonyms>
Tiacrilast sodium (USAN)
 Tiacrilast sodium hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiacrilast sodium (USAN)

> <Canonical_Smiles>
O.[Na+].CSc1ccc2N=CN(\C=C\C(=O)[O-])C(=O)c2c1

> <MMDid>
34669

> <Molecular_Formula>
C12H11N2NaO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.033724

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  2 10  1  0
  8 10  2  0
  3 11  1  0
  8 11  1  0
  6 12  1  0
  8 12  1  0
  4 13  1  0
  7 13  1  0
M  END
> <Source_Id>
D06125

> <Synonyms>
Tiamenidine (USAN/INN)
 Symcor base TTS (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiamenidine (USAN/INN)

> <Canonical_Smiles>
Cc1csc(Cl)c1NC2=NCCN2

> <MMDid>
34670

> <Molecular_Formula>
C8H10ClN3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.02839571

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  1  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  2 10  1  0
  8 10  2  0
  3 11  1  0
  8 11  1  0
  6 12  1  0
  8 12  1  0
  4 13  1  0
  7 13  1  0
M  END
> <Source_Id>
D06126

> <Synonyms>
Tiamenidine hydrochloride (USAN)
 Symcor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiamenidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1csc(Cl)c1NC2=NCCN2

> <MMDid>
34671

> <Molecular_Formula>
C8H11Cl2N3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.00507342

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  8  2  0
  2  9  1  0
  3 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 19  4  1  1
 11 19  1  0
 20  5  1  1
 12 21  1  0
 17 22  1  0
 18 23  1  0
 24 21  1  1
 20 25  1  0
 26  6  1  1
  8 26  1  0
 17 26  1  0
 25 26  1  0
 27  7  1  1
 19 27  1  0
 22 27  1  0
 24 27  1  0
 28 13  1  1
 14 28  1  0
 20 28  1  0
 24 28  1  0
  9 29  1  0
 10 29  1  0
 15 29  1  0
 21 30  2  0
 23 31  2  0
 25 32  1  1
 22 33  1  1
 23 33  1  0
 16 34  1  0
 18 34  1  0
M  END
> <Source_Id>
D06127

> <Synonyms>
Tiamulin (USAN/INN)
 Denagard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiamulin (USAN/INN)

> <Canonical_Smiles>
CCN(CC)CCSCC(=O)O[C@H]1C[C@@](C)(C=C)[C@H](O)[C@@H](C)[C@@]23CC[C@H](C)[C@]1(C)[C@H]2C(=O)CC3

> <MMDid>
34672

> <Molecular_Formula>
C28H47NO4S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.32258

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  2  0
  2  9  1  0
  3 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 19  4  1  1
 11 19  1  0
 20  5  1  1
 12 21  1  0
 17 22  1  0
 18 23  1  0
 24 21  1  1
 20 25  1  0
 26  6  1  1
  8 26  1  0
 17 26  1  0
 25 26  1  0
 27  7  1  1
 19 27  1  0
 22 27  1  0
 24 27  1  0
 28 13  1  1
 14 28  1  0
 20 28  1  0
 24 28  1  0
  9 29  1  0
 10 29  1  0
 15 29  1  0
 21 30  2  0
 23 31  2  0
 25 32  1  1
 22 33  1  1
 23 33  1  0
 16 34  1  0
 18 34  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 38 42  1  0
M  END
> <Source_Id>
D06128

> <Synonyms>
Tiamulin fumarate (USP)
 Dynamutilin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiamulin fumarate (USP)

> <Canonical_Smiles>
CCN(CC)CCSCC(=O)O[C@H]1C[C@@](C)(C=C)[C@H](O)[C@@H](C)[C@@]23CC[C@H](C)[C@]1(C)[C@H]2C(=O)CC3.OC(=O)\C=C\C(=O)O

> <MMDid>
34673

> <Molecular_Formula>
C32H51NO8S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.33354

$$$$

  SciTegic01210910592D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  8 10  2  0
  9 11  2  0
  6 13  1  0
  6 14  1  0
 12 15  1  0
  7 16  1  0
  7 17  1  0
  8 20  1  0
 12 20  1  0
 18 20  2  0
  9 21  1  0
 19 21  2  0
 10 22  1  0
 11 23  1  0
 18 24  1  0
 22 24  2  0
 19 25  1  0
 23 25  2  0
 13 26  1  0
 21 26  1  0
  1 27  1  0
 14 27  1  0
 15 27  1  0
  2 32  1  0
 22 32  1  0
  3 33  1  0
 23 33  1  0
  4 34  1  0
 24 34  1  0
  5 35  1  0
 25 35  1  0
 16 36  1  0
 26 36  1  0
 28 36  2  0
 29 36  2  0
 17 37  1  0
 26 37  1  0
 30 37  2  0
 31 37  2  0
M  END
> <Source_Id>
D06129

> <Synonyms>
Tiapamil hydrochoride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiapamil hydrochoride (USAN)

> <Canonical_Smiles>
O.Cl.COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC

> <MMDid>
34674

> <Molecular_Formula>
C26H40ClNO9S2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.18330371

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  1  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  7  9  1  1
  8 10  2  0
  3 11  1  0
  9 11  2  0
  1 12  1  0
  5 13  1  1
  6 14  1  1
  8 15  1  0
  4 16  1  0
  7 16  1  0
  2 17  1  0
  9 17  1  0
M  END
> <Source_Id>
D06130

> <Synonyms>
Tiazofurin (USAN)
 Tiazofurine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiazofurin (USAN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)c2nc(cs2)C(=N)O

> <MMDid>
34675

> <Molecular_Formula>
C9H12N2O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.046694

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1 10  1  0
  7 10  1  0
  2 11  1  0
  8 11  2  0
  3 12  2  0
  4 12  1  0
  7 13  2  0
  8 13  1  0
  5 14  2  0
  6 14  1  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 12 18  1  0
  9 19  2  0
 15 20  2  0
 17 20  1  0
 13 21  1  0
 17 21  1  0
 19 21  1  0
 15 22  1  0
 17 23  2  0
 14 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D06131

> <Synonyms>
Tiazuril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiazuril (USAN/INN)

> <Canonical_Smiles>
Cc1cc(cc(C)c1Sc2ccc(Cl)cc2)N3N=CC(=NC3=O)O

> <MMDid>
34676

> <Molecular_Formula>
C17H14ClN3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.04952571

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  8  1  0
  5  9  2  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  8 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  9 16  1  0
  4 17  1  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
M  CHG  2  15  -1  19   1
M  END
> <Source_Id>
D06132

> <Synonyms>
Tibenelast sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tibenelast sodium (USAN)

> <Canonical_Smiles>
[Na+].CCOc1cc2cc(sc2cc1OCC)C(=O)[O-]

> <MMDid>
34677

> <Molecular_Formula>
C13H13NaO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.043226

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  9  1  1  1
  5  9  1  0
  7  9  1  0
 10  2  1  1
  5 10  1  0
  8 10  1  0
  3 11  1  0
  6 11  2  0
  6 12  1  0
  4 13  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
  7 16  1  0
  8 16  1  0
 14 17  2  0
 14 18  1  0
 11 21  1  0
 16 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D06133

> <Synonyms>
Tibric acid (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tibric acid (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c2ccc(Cl)c(c2)C(=O)O

> <MMDid>
34678

> <Molecular_Formula>
C14H18ClNO4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.06450771

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  8 10  2  0
  9 11  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
  7 15  1  0
 11 15  2  0
 11 16  1  0
  9 17  1  0
 10 17  1  0
M  END
> <Source_Id>
D06134

> <Synonyms>
Tibrofan (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tibrofan (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1ccc(Br)cc1)c2cc(Br)c(Br)s2

> <MMDid>
34679

> <Molecular_Formula>
C11H6Br3NOS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.7720228

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  8  2  0
 13  2  1  1
  9 13  1  0
  7 14  1  0
 10 14  1  0
 15  9  1  1
 16 11  1  1
 15 16  1  0
 10 17  2  0
 11 18  1  0
 17 18  1  0
 12 19  1  0
  6 20  1  0
 22  3  1  1
  8 22  1  0
 17 22  1  0
 23  4  1  1
 12 23  1  0
 15 23  1  0
 16 24  1  0
 19 24  1  0
 22 24  1  0
 13 25  1  0
 21 25  1  0
 23 25  1  0
 18 26  1  1
 24 27  1  1
 14 28  2  0
 19 29  1  1
 20 30  2  0
 21 31  2  0
 20 32  1  0
 25 32  1  1
  5 33  1  0
 21 33  1  0
M  END
> <Source_Id>
D06135

> <Synonyms>
Ticabesone propionate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticabesone propionate (USAN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)C(=O)SC

> <MMDid>
34680

> <Molecular_Formula>
C25H32F2O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.1938524

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  1 10  1  0
  5 10  1  0
  2 11  1  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  8 13  2  0
  9 13  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 14 19  2  0
 10 20  1  0
 11 20  1  0
 14 20  1  0
 14 21  1  0
M  END
> <Source_Id>
D06136

> <Synonyms>
Ticarbodine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticarbodine (USAN)

> <Canonical_Smiles>
CC1CCCC(C)N1C(=Nc2cccc(c2)C(F)(F)F)S

> <MMDid>
34681

> <Molecular_Formula>
C15H19F3N2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.1221036

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 11  1  0
  4 11  2  0
  5 11  1  0
  8 12  1  0
 10 12  2  0
  6 13  2  0
  7 13  1  0
 14 12  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
 14 21  1  0
  2 22  1  0
  3 22  1  0
 16 22  1  0
 15 23  1  1
 17 23  2  0
 16 24  1  0
 18 24  1  0
 19 24  1  0
 17 25  1  0
 18 26  2  0
 20 27  2  0
 20 28  1  0
 21 29  2  0
 13 30  1  0
 21 30  1  0
  9 31  1  0
 10 31  1  0
 19 32  1  1
 22 32  1  0
M  CHG  2  25  -1  33   1
M  END
> <Source_Id>
D06137

> <Synonyms>
Ticarcillin cresyl sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticarcillin cresyl sodium (USAN)

> <Canonical_Smiles>
[Na+].Cc1ccc(OC(=O)[C@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4ccsc4)cc1

> <MMDid>
34682

> <Molecular_Formula>
C22H21N2NaO6S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.073875

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  7  6  1  1
  7 10  1  0
  8 11  1  0
  8 12  1  0
  7 13  1  0
  9 14  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
  8 16  1  1
 10 16  2  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 12 25  1  1
 15 25  1  0
M  CHG  2  18  -1  26   1
M  END
> <Source_Id>
D06138

> <Synonyms>
Ticarcillin monosodium (USP)
 Ticarcillin monosodium hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticarcillin monosodium (USP)

> <Canonical_Smiles>
O.[Na+].CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
34683

> <Molecular_Formula>
C15H17N2NaO7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.03749

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  7  9  2  0
  7 10  1  0
  6 11  1  0
  9 11  1  0
M  END
> <Source_Id>
D06139

> <Synonyms>
Ticlatone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticlatone (USAN/INN)

> <Canonical_Smiles>
Oc1nsc2cc(Cl)ccc12

> <MMDid>
34684

> <Molecular_Formula>
C7H4ClNOS

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.97021271

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
 13 14  1  0
  5 16  2  0
  6 16  1  0
 13 16  1  0
  9 17  1  0
 15 17  1  0
  7 18  1  0
  8 19  2  0
 10 20  1  0
 11 21  1  0
 20 21  2  0
 12 22  1  0
 18 23  2  0
 19 23  1  0
 18 24  1  0
 19 25  1  0
 17 26  2  0
 20 26  1  0
 22 27  2  0
 22 28  1  0
 14 29  1  0
 21 29  1  0
 15 30  1  0
 23 30  1  0
M  END
> <Source_Id>
D06140

> <Synonyms>
Ticolubant (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ticolubant (USAN/INN)

> <Canonical_Smiles>
OC(=O)\C=C\c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc3ccccc3

> <MMDid>
34685

> <Molecular_Formula>
C23H19Cl2NO3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.04627042

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1 10  1  0
  4 11  1  0
  8 11  2  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
  6 13  1  0
  9 13  2  0
  7 14  2  0
  9 14  1  0
  8 15  1  0
  5 16  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
  2 20  1  0
  3 20  1  0
 18 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  1
 19 23  2  0
 10 24  2  0
 18 25  1  1
 19 26  1  0
 16 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D06141

> <Synonyms>
Tidembersat (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tidembersat (USAN/INN)

> <Canonical_Smiles>
CC(=O)c1ccc2OC(C)(C)[C@@H](O)[C@H](N=C(O)c3cc(F)cc(F)c3)c2c1

> <MMDid>
34686

> <Molecular_Formula>
C20H19F2NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.1282154

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8 11  2  0
  9 11  1  0
 10 11  1  0
  2 12  2  0
  3 12  1  0
  6 13  1  0
  8 13  1  0
  4 14  2  0
  5 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 15 17  1  0
 13 18  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
  7 22  1  0
 18 22  1  0
  1 23  1  0
 14 23  1  0
M  CHG  2  20  -1  24   1
M  END
> <Source_Id>
D06143

> <Synonyms>
Tifurac sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tifurac sodium (USAN)

> <Canonical_Smiles>
O.[Na+].CSc1ccc(cc1)C(=O)c2cc(CC(=O)[O-])cc3ccoc23

> <MMDid>
34687

> <Molecular_Formula>
C18H15NaO5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.053791

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  1  0
  5  7  1  0
  7  9  1  0
  8 10  1  0
  1 12  1  0
  2 12  1  0
  8 12  1  0
 11 13  2  0
  5 14  1  0
 11 14  1  0
  8 15  1  1
  9 15  2  0
  7 16  2  0
 10 17  1  0
 12 17  1  0
  6 18  2  0
  6 19  1  0
  9 20  1  0
 10 21  2  0
  3 25  1  0
 16 25  1  0
 17 26  1  0
  4 27  1  0
 11 27  1  0
 22 28  1  0
 23 28  2  0
 24 28  2  0
 26 28  1  0
 32 33  1  0
 29 34  1  0
 30 34  1  0
 31 34  1  0
 32 34  1  0
 33 35  1  0
 39 40  1  0
 36 41  1  0
 37 41  1  0
 38 41  1  0
 39 41  1  0
 40 42  1  0
M  CHG  4  19  -1  20  -1  34   1  41   1
M  END
> <Source_Id>
D06144

> <Synonyms>
Tigemonam dicholine (USAN)
 Tigemen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tigemonam dicholine (USAN)

> <Canonical_Smiles>
CC1(C)[C@@H](N=C([O-])\C(=N/OCC(=O)[O-])\C2=CSC(=N)N2)C(=O)N1OS(=O)(=O)O.C[N+](C)(C)CCO.C[N+](C)(C)CCO

> <MMDid>
34688

> <Molecular_Formula>
C22H41N7O11S2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.23055

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  1  0
  8 14  1  0
  7 15  1  0
 14 15  2  0
 16 10  1  1
 15 16  1  0
 17  9  1  1
 16 17  1  0
 18 11  1  1
 17 18  1  0
 19  2  1  1
 12 19  1  0
 18 19  1  0
  3 20  1  0
 13 20  1  0
 19 20  1  0
 20 21  1  1
M  END
> <Source_Id>
D06145

> <Synonyms>
Tigestol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tigestol (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C3CCCC4)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
34689

> <Molecular_Formula>
C20H28O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.214015

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  3  4  1  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
 10 12  1  0
 11 12  1  0
  2 13  1  0
 12 13  1  0
 10 14  2  0
  9 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D06146

> <Synonyms>
Tiletamine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiletamine hydrochloride (USP)

> <Canonical_Smiles>
Cl.CCNC1(CCCCC1=O)c2cccs2

> <MMDid>
34690

> <Molecular_Formula>
C12H18ClNOS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.07976271

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
 13 17  1  0
 17 14  1  1
 15 17  1  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 15 18  1  1
 16 19  2  0
  4 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D06147

> <Synonyms>
Tilidine hydrochloride (USAN)
 Valoron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)[C@@]1(CCC=C[C@@H]1N(C)C)c2ccccc2

> <MMDid>
34691

> <Molecular_Formula>
C17H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.14955671

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  2  0
  4 13  2  0
 12 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 14 16  2  0
 11 18  1  0
 12 19  1  0
 17 19  2  0
 13 20  1  0
 16 20  1  0
 17 20  1  0
 15 21  2  0
 15 22  1  0
 14 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D06148

> <Synonyms>
Tilomisole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilomisole (USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)cc4

> <MMDid>
34692

> <Molecular_Formula>
C17H11ClN2O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.02297671

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
 13 15  1  0
 14 16  1  0
  9 19  1  0
 17 19  2  0
 10 20  1  0
 18 20  2  0
 11 21  1  0
 12 22  1  0
 21 22  1  0
 17 23  1  0
 21 23  2  0
 18 24  1  0
 22 24  2  0
 23 25  1  0
 24 25  1  0
  5 26  1  0
  6 26  1  0
 13 26  1  0
  7 27  1  0
  8 27  1  0
 14 27  1  0
 25 28  2  0
 15 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  0
M  END
> <Source_Id>
D06149

> <Synonyms>
Tilorone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilorone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23

> <MMDid>
34693

> <Molecular_Formula>
C25H36Cl2N2O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.21029842

$$$$

  SciTegic01210910592D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  2  0
 12 30  1  0
 18 30  2  0
 19 30  1  0
 13 31  1  0
 20 31  2  0
 21 31  1  0
 10 32  2  0
 11 32  1  0
 26 32  1  0
  8 33  2  0
  9 33  1  0
 29 33  1  0
 27 34  2  0
 28 34  1  0
 14 35  2  0
 15 35  1  0
 16 36  1  0
 17 36  1  0
 37 26  1  1
 27 38  1  0
 28 39  2  0
 34 40  1  0
 38 41  2  0
 39 41  1  0
 37 42  1  0
 40 43  1  0
 35 44  1  0
 22 45  2  0
 23 45  1  0
 24 46  2  0
 25 46  1  0
  1 47  1  0
 37 47  1  0
 43 47  1  0
 29 48  1  0
 36 48  1  0
 42 48  1  0
 40 49  2  0
 42 50  2  0
 43 51  2  0
  2 52  1  0
 38 52  1  0
  3 53  1  0
 39 53  1  0
  4 54  1  0
 41 54  1  0
 55 59  1  0
 56 59  1  0
 57 59  2  0
 58 59  2  0
 60 64  1  0
 61 64  1  0
 62 64  2  0
 63 64  2  0
M  END
> <Source_Id>
D06150

> <Synonyms>
Timcodar dimesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timcodar dimesylate (USAN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(Cc3ccccc3)C(CCc4ccncc4)CCc5ccncc5.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
34694

> <Molecular_Formula>
C45H53ClN4O12S2

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.27899571

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  6  8  2  0
  7  8  1  0
  4  9  1  0
  6 10  1  0
 10 11  1  0
  9 12  2  0
 11 12  1  0
  9 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
 10 16  2  0
  1 17  1  0
 12 17  1  0
  2 18  1  0
 15 18  1  0
  5 19  1  0
 13 19  1  0
  8 20  1  0
 14 20  1  0
  3 21  1  0
  7 21  1  0
M  END
> <Source_Id>
D06151

> <Synonyms>
Timefurone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timefurone (USAN/INN)

> <Canonical_Smiles>
COc1c2OC(=CC(=O)c2c(OC)c3ccoc13)CSC

> <MMDid>
34695

> <Molecular_Formula>
C15H14O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.056196

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  8  9  2  0
 13  1  1  1
 10 13  1  0
  2 14  1  0
  6 15  1  0
 11 15  2  0
  8 16  1  0
 11 16  1  0
 17  7  1  1
 18 10  1  1
 17 18  1  0
 12 19  1  0
 21  3  1  1
  9 21  1  0
 15 21  1  0
 22  4  1  1
 12 22  1  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
 21 23  1  0
 13 24  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 14 30  1  0
 24 30  1  1
  5 31  1  0
 20 31  1  0
M  END
> <Source_Id>
D06152

> <Synonyms>
Timobesone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Timobesone acetate (USAN)

> <Canonical_Smiles>
CSC(=O)[C@@]1(OC(=O)C)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
34696

> <Molecular_Formula>
C24H31FO5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.1876242

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
  2 15  1  0
 10 15  1  0
  3 16  1  0
 15 16  1  0
 13 17  2  0
 14 17  1  0
 16 17  1  0
 11 18  1  0
 13 19  1  0
 14 20  2  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
 18 22  2  0
  4 23  1  0
  5 23  1  0
 22 23  1  0
 19 24  1  0
 20 25  1  0
 23 25  1  0
 12 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D06153

> <Synonyms>
Tinabinol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tinabinol (USAN/INN)

> <Canonical_Smiles>
CCCCCC(C)C(C)c1cc(O)c2C3=C(SCCC3)C(C)(C)Oc2c1

> <MMDid>
34697

> <Molecular_Formula>
C23H34O2S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.227951

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
  8 12  1  0
  9 13  1  0
 12 13  2  0
 10 14  1  0
 15 16  1  0
 14 19  2  0
 11 20  1  0
 17 20  2  0
 14 21  1  0
 17 21  1  0
 15 22  2  0
 18 23  2  0
 22 23  1  0
  4 24  1  0
  5 24  1  0
 16 24  1  0
  6 25  1  0
  7 25  1  0
 17 25  1  0
 16 26  2  0
  1 27  1  0
 12 27  1  0
  2 28  1  0
 13 28  1  0
 15 29  1  0
 18 29  1  0
  3 30  1  0
 18 30  1  0
M  END
> <Source_Id>
D06154

> <Synonyms>
Tiodazosin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiodazosin (USAN/INN)

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)c4oc(SC)nn4

> <MMDid>
34698

> <Molecular_Formula>
C18H21N7O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.137574

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  3
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  7  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  2 10  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  7 13  1  0
 10 13  1  0
M  CHG  2  12   1  14  -1
M  END
> <Source_Id>
D06155

> <Synonyms>
Tiodonium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiodonium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].Clc1ccc([I+]c2cccs2)cc1

> <MMDid>
34699

> <Molecular_Formula>
C10H7Cl2IS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.86901942

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5 10  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  4 12  2  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  8 15  1  0
 12 16  1  0
 13 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
  9 20  1  0
 14 20  1  0
M  END
> <Source_Id>
D06156

> <Synonyms>
Tiopinac (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiopinac (USAN/INN)

> <Canonical_Smiles>
OC(=O)Cc1ccc2C(=O)c3ccccc3CSc2c1

> <MMDid>
34700

> <Molecular_Formula>
C16H12O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.050716

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  7  1  0
  5  7  2  0
  6 11  3  0
  8 12  2  0
  8 13  1  0
  1 14  1  0
  9 14  2  0
  2 15  1  0
  9 15  1  0
  6 16  1  0
  9 16  1  0
  7 17  1  0
 10 17  2  0
  8 18  1  0
 10 18  1  0
  3 19  1  0
  4 19  1  0
  5 20  1  0
 10 20  1  0
M  END
> <Source_Id>
D06157

> <Synonyms>
Tiotidine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiotidine (USAN/INN)

> <Canonical_Smiles>
CN=C(NCCSCc1csc(NC(=N)N)n1)NC#N

> <MMDid>
34701

> <Molecular_Formula>
C10H16N8S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.093934

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  2  0
  9 13  1  0
 11 13  2  0
 11 14  1  0
 12 14  2  0
 12 15  1  0
  2 16  1  0
 12 16  1  0
  6 17  1  0
  8 17  1  0
 10 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D06158

> <Synonyms>
Tioxidazole (USAN/INN)
 Tiox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tioxidazole (USAN/INN)

> <Canonical_Smiles>
CCCOc1ccc2nc(N=C(O)OC)sc2c1

> <MMDid>
34702

> <Molecular_Formula>
C12H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.072514

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  8  9  1  0
  7 10  1  0
  1 13  1  0
 11 13  2  0
  7 14  1  0
 12 14  1  0
  5 15  2  0
  6 15  1  0
 11 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 16 19  2  0
 14 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
 12 22  1  0
 17 22  1  1
 20 23  2  0
 21 24  1  1
 15 25  1  0
 18 25  1  1
 13 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D06159

> <Synonyms>
Tipentosin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipentosin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1cc2C(=O)C(CN[C@H]3CC[C@H](Oc4ccccc4)[C@H]3O)CCc2s1

> <MMDid>
34703

> <Molecular_Formula>
C21H26ClNO3S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.13219271

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  4 15  2  0
  5 15  1  0
 13 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  1  0
 12 17  2  0
 16 17  1  0
  9 18  2  0
 10 18  1  0
 12 19  1  0
 14 20  2  0
 19 20  1  0
 11 21  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 14 28  1  0
 21 28  1  0
 22 29  2  0
 23 30  1  0
 23 31  2  0
 18 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D06160

> <Synonyms>
Tiplasinin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiplasinin (USAN)

> <Canonical_Smiles>
OC(=O)C(=O)c1cn(Cc2ccccc2)c3ccc(cc13)c4ccc(OC(F)(F)F)cc4

> <MMDid>
34704

> <Molecular_Formula>
C24H16F3NO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.1031436

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  2  0
  9 11  1  0
  6 14  1  0
 12 14  2  0
  8 15  1  0
 12 15  1  0
 16  9  1  1
 17  7  1  1
 16 17  1  0
 13 18  1  0
 19  2  1  1
 10 19  1  0
 14 19  1  0
 20  3  1  1
 13 20  1  0
 16 20  1  0
 11 21  1  0
 20 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  1  0
 22 23  1  1
 15 24  2  0
 18 25  1  1
  4 26  1  0
 21 26  1  1
  5 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D06161

> <Synonyms>
Tipredane (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipredane (USAN)

> <Canonical_Smiles>
CCS[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C)SC

> <MMDid>
34705

> <Molecular_Formula>
C22H31FO2S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1749502

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1 10  1  0
  2 10  1  0
  8 11  1  0
  9 11  1  0
  6 12  2  0
  7 13  2  0
 12 13  1  0
  8 14  1  0
 10 14  1  0
 11 15  1  0
  9 16  1  0
 12 16  1  0
  3 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D06162

> <Synonyms>
Tiprenolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiprenolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CSc1ccccc1OCC(O)CNC(C)C

> <MMDid>
34706

> <Molecular_Formula>
C13H22ClNO2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.10597771

$$$$

  SciTegic01210910592D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  6  8  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  2  0
 10 13  1  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 12 16  1  0
 12 17  2  0
  7 18  1  0
 11 18  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
 19 26  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  1
 23 29  1  1
 24 30  1  1
 25 31  1  1
M  END
> <Source_Id>
D06163

> <Synonyms>
Tiprinast meglumine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiprinast meglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(C)Cc1sc2nc(nc(O)c2c1C)C(=O)O

> <MMDid>
34707

> <Molecular_Formula>
C19H31N3O8S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.183188

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
  9 14  1  0
  2 17  1  0
  3 17  1  0
 15 18  1  0
 16 18  1  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  1  0
 15 21  1  0
 18 22  1  0
 16 23  1  0
 19 23  1  0
 17 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D06164

> <Synonyms>
Tipropidil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipropidil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCCCCCNCC(O)COc1ccc(SC(C)C)cc1

> <MMDid>
34708

> <Molecular_Formula>
C20H36ClNO2S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.21552771

$$$$

  SciTegic01210910592D

 52 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
 18  1  1  1
  7 18  1  0
 17 18  1  0
 19  2  1  1
 20  5  1  1
 13 20  1  0
  8 21  1  0
 13 21  1  0
 22  6  1  1
 23  9  1  1
 22 23  1  0
 24 14  1  1
 22 24  1  0
 25 14  1  1
 26 15  1  1
 27 16  1  1
 28 19  1  1
 25 28  1  0
 26 29  1  0
 29 30  1  0
 30 32  1  0
 31 33  1  0
 27 34  1  0
 31 34  1  0
 33 35  1  0
 32 36  1  0
 37  3  1  1
 10 37  1  0
 20 37  1  0
 23 37  1  0
 38  4  1  1
 11 38  1  0
 24 38  1  0
 28 38  1  0
 39 12  1  1
 19 39  1  0
 15 40  1  0
 16 41  1  0
 29 42  1  1
 30 43  1  1
 31 44  1  1
 32 45  1  1
 33 46  1  1
 17 47  1  0
 39 47  1  0
 21 48  1  1
 35 48  1  1
 26 49  1  0
 36 49  1  0
 27 50  1  0
 35 50  1  0
 34 51  1  1
 36 51  1  1
 25 52  1  0
 39 52  1  0
M  END
> <Source_Id>
D06165

> <Synonyms>
Tiqueside (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiqueside (USAN/INN)

> <Canonical_Smiles>
C[C@H]1CC[C@@]2(OC1)O[C@@H]3C[C@@H]4[C@H]5CC[C@@H]6C[C@@H](CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)O[C@H]7O[C@@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O

> <MMDid>
34709

> <Molecular_Formula>
C39H64O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
740.434695

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  1  7  1  0
  5  7  2  0
  6  7  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  8 10  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 13  2  0
 10 13  1  0
 11 14  1  0
M  END
> <Source_Id>
D06166

> <Synonyms>
Tiquinamide hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiquinamide hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1cnc2C(CCCc2c1)C(=N)S

> <MMDid>
34710

> <Molecular_Formula>
C11H15ClN2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.06444671

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
  7 10  2  0
  6 11  1  0
  9 11  2  0
 10 12  2  0
 11 13  2  0
M  END
> <Source_Id>
D06167

> <Synonyms>
Tirapazamine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tirapazamine (USAN/INN)

> <Canonical_Smiles>
Nc1nn(=O)c2ccccc2n1=O

> <MMDid>
34711

> <Molecular_Formula>
C7H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.049076

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  2  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 18 20  1  0
 19 21  1  0
 26  1  1  1
 22 26  1  0
  8 27  1  0
 23 27  2  0
 10 28  1  0
 23 28  1  0
 29  9  1  1
 11 30  2  0
 29 30  1  0
 31 22  1  1
 29 31  1  0
 25 32  1  0
 24 33  2  0
 24 34  1  0
 26 35  1  0
 35 32  1  1
 37  2  1  1
 12 37  1  0
 27 37  1  0
 30 37  1  0
 38  3  1  1
 13 38  1  0
 31 38  1  0
 35 38  1  0
 33 39  1  0
 36 39  2  0
 34 40  2  0
 36 40  1  0
 18 41  1  0
 19 41  1  0
 25 41  1  0
 14 42  1  0
 15 42  1  0
 33 42  1  0
 20 43  1  0
 21 43  1  0
 34 43  1  0
 16 44  1  0
 17 44  1  0
 36 44  1  0
 28 45  2  0
 32 46  2  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D06168

> <Synonyms>
Tirilazad mesylate (USAN)
 Tirilazad mesylate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tirilazad mesylate (USAN)

> <Canonical_Smiles>
O.C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8.CS(=O)(=O)O

> <MMDid>
34712

> <Molecular_Formula>
C39H58N6O6S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
738.413855

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 11 13  2  0
 10 14  1  0
 11 14  1  0
  8 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
 12 20  1  0
 13 20  1  0
  1 21  1  0
  9 21  1  0
 19 21  2  0
M  END
> <Source_Id>
D06170

> <Synonyms>
Tixanox (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tixanox (USAN/INN)

> <Canonical_Smiles>
CS(=O)c1ccc2Oc3ccc(cc3C(=O)c2c1)C(=O)O

> <MMDid>
34713

> <Molecular_Formula>
C15H10O5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.024896

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  6 15  1  0
 12 15  2  0
  8 16  1  0
 12 16  1  0
 17  7  1  1
 18  9  1  1
 17 18  1  0
 13 19  1  0
 14 20  1  0
 21 17  1  1
 19 21  1  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
 22 23  1  0
 24  4  1  1
 10 24  1  0
 15 24  1  0
 21 24  1  0
 25  5  1  1
 13 25  1  0
 18 25  1  0
 11 26  1  0
 20 26  1  0
 25 26  1  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 22 30  2  0
 26 31  1  1
 14 32  1  0
 22 32  1  0
M  END
> <Source_Id>
D06171

> <Synonyms>
Tixocortol pivalate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tixocortol pivalate (USAN)

> <Canonical_Smiles>
CC(C)(C)C(=O)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

> <MMDid>
34714

> <Molecular_Formula>
C26H38O5S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.243996

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  7  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 13  2  0
 11 14  1  0
M  END
> <Source_Id>
D06172

> <Synonyms>
Tocainide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocainide (USAN/INN)

> <Canonical_Smiles>
CC(N)C(=Nc1c(C)cccc1C)O

> <MMDid>
34715

> <Molecular_Formula>
C11H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.126263

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  7 12  1  0
  2 13  2  0
  7 13  1  0
  2 14  1  0
  8 14  2  0
  4 15  1  0
 10 15  2  0
  8 16  1  0
  9 16  1  1
 10 16  1  0
  5 17  1  1
  1 20  1  0
  3 21  1  0
  9 21  1  0
  6 22  1  1
 18 23  1  0
 19 23  2  0
 20 23  1  0
 22 23  1  0
M  END
> <Source_Id>
D06173

> <Synonyms>
Tocladesine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocladesine (USAN/INN)

> <Canonical_Smiles>
Nc1ncnc2c1nc(Cl)n2[C@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3O

> <MMDid>
34716

> <Molecular_Formula>
C10H11ClN5O6P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.01354971

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 17 18  1  0
 11 20  1  0
 19 21  1  0
 22 23  1  0
  1 24  1  0
  2 24  1  0
 12 24  1  0
  3 25  1  0
 13 25  1  0
 14 25  1  0
  4 26  1  0
 15 26  1  0
 16 26  1  0
  5 27  1  0
  6 28  1  0
 27 28  1  0
  7 29  1  0
 19 30  1  0
 29 30  2  0
 17 31  1  0
 18 32  1  0
 27 33  2  0
 29 33  1  0
 28 34  2  0
 30 34  1  0
  8 35  1  0
 20 35  1  0
 21 35  1  0
 22 36  1  0
 31 37  2  0
 32 38  2  0
 23 39  1  0
 31 39  1  0
 32 40  1  0
 33 40  1  0
 34 41  1  0
 35 41  1  0
M  END
> <Source_Id>
D06174

> <Synonyms>
Tocophersolan (USAN)
 Tocofersolan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tocophersolan (USAN)

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)CCC(=O)OCCO)c(C)c(C)c2O1

> <MMDid>
34717

> <Molecular_Formula>
C35H58O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.42334

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  1  0
  1 14  1  0
  8 14  2  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
  2 18  1  0
 12 18  1  0
 13 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D06175

> <Synonyms>
Tofenacin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tofenacin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNCCOC(c1ccccc1)c2ccccc2C

> <MMDid>
34718

> <Molecular_Formula>
C17H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.13899171

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  1 14  1  0
  4 14  2  0
  6 15  2  0
  7 15  1  0
 12 16  1  0
 13 16  1  0
  8 17  2  0
  9 17  1  0
  5 18  2  0
 14 18  1  0
 15 19  1  0
 19 20  1  0
 10 21  1  0
 12 21  1  0
 16 22  1  0
 19 23  2  0
 11 24  1  0
 17 24  1  0
 13 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D06176

> <Synonyms>
Tolamolol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolamolol (USAN/INN)

> <Canonical_Smiles>
Cc1ccccc1OCC(O)CNCCOc2ccc(cc2)C(=O)N

> <MMDid>
34719

> <Molecular_Formula>
C19H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.173608

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  4  9  1  0
  2 10  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
  9 13  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 11 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  CHG  2  15  -1  19   1
M  END
> <Source_Id>
D06177

> <Synonyms>
Tolbutamide sodium, sterile
 Orinase diagnostic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolbutamide sodium, sterile

> <Canonical_Smiles>
[Na+].CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1

> <MMDid>
34720

> <Molecular_Formula>
C12H17N2NaO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.085759

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  5  7  2  0
  6  7  1  0
  7  8  1  0
  8 11  2  0
  8 12  1  0
  9 14  1  0
 10 14  1  0
 11 14  1  0
 13 14  2  0
M  END
> <Source_Id>
D06180

> <Synonyms>
Tolfamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolfamide (USAN/INN)

> <Canonical_Smiles>
Cc1ccccc1C(=NP(=O)(N)N)O

> <MMDid>
34721

> <Molecular_Formula>
C8H12N3O2P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.066714

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  1 11  1  0
  9 11  2  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  9 14  1  0
 10 14  2  0
 10 15  1  0
  3 16  1  0
 12 17  1  0
 15 17  1  0
 11 18  1  0
 15 18  2  0
 13 19  1  0
 14 20  1  0
 16 21  2  0
  8 22  1  0
 17 22  2  0
 16 23  1  0
 18 24  1  0
M  END
> <Source_Id>
D06181

> <Synonyms>
Tolgabide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolgabide (USAN/INN)

> <Canonical_Smiles>
Cc1cc(Cl)cc(\C(=N\CCCC(=N)O)\c2ccc(Cl)cc2)c1O

> <MMDid>
34722

> <Molecular_Formula>
C18H18Cl2N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.07453342

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  3  8  1  0
  5  8  2  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  6 12  1  0
 11 12  2  0
  7 13  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D06182

> <Synonyms>
Tolimidone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolimidone (USAN)

> <Canonical_Smiles>
Cc1cccc(Oc2cnc(O)nc2)c1

> <MMDid>
34723

> <Molecular_Formula>
C11H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.074228

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
  9 10  1  0
  1 13  1  0
  5 13  1  0
 11 13  2  0
  6 14  1  0
  9 14  2  0
  7 15  1  0
 12 15  2  0
 14 15  1  0
  8 16  2  0
 11 16  1  0
 10 17  2  0
 12 17  1  0
  2 19  1  0
 16 19  1  0
 18 19  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
D06183

> <Synonyms>
Tolindate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolindate (USAN/INN)

> <Canonical_Smiles>
CN(C(=S)Oc1ccc2CCCc2c1)c3cccc(C)c3

> <MMDid>
34724

> <Molecular_Formula>
C18H19NOS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.118735

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  3
    0.0000    0.0000    0.0000 Cl  0  5
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 11  1  0
  3 11  2  0
  4 11  1  0
  2 12  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 13 15  1  0
 14 15  1  0
M  CHG  2  15   1  16  -1
M  END
> <Source_Id>
D06184

> <Synonyms>
Toliodium chloride (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Toliodium chloride (USAN/INN)

> <Canonical_Smiles>
[Cl-].Cc1ccc([I+]c2ccc(C)cc2)cc1

> <MMDid>
34725

> <Molecular_Formula>
C14H14ClI

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.98287071

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  3  9  1  0
  1 10  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
 12 13  2  0
  8 14  1  0
  9 14  1  0
 12 14  1  0
 12 15  1  0
 11 18  1  0
 13 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D06186

> <Synonyms>
Tolpyrramide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolpyrramide (USAN/INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N=C(O)N2CCCC2

> <MMDid>
34726

> <Molecular_Formula>
C12H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.088164

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  1 10  1  0
  9 10  2  0
  3 11  2  0
  9 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
 10 14  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 15 22  2  0
 16 22  1  0
  2 23  1  0
 15 23  1  0
 17 23  1  0
 11 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 17 27  2  0
 12 28  1  0
 14 28  1  0
 13 29  1  0
 18 29  1  0
M  END
> <Source_Id>
D06187

> <Synonyms>
Toltrazuril (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Toltrazuril (USAN/INN)

> <Canonical_Smiles>
CN1C(=NC(=O)N(C1=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)c(C)c2)O

> <MMDid>
34727

> <Molecular_Formula>
C18H14F3N3O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.0657126

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 11 12  1  0
 13 14  1  0
  9 17  1  0
 15 17  1  0
  8 18  1  0
 11 18  1  0
 10 19  1  0
 16 19  2  0
 16 20  1  0
 17 20  2  0
 21 15  1  1
 22  2  1  1
 13 22  1  0
 20 22  1  0
 23  3  1  1
 12 23  1  0
 21 23  1  0
 22 23  1  0
  4 24  1  0
 14 24  1  0
 21 24  1  0
 18 25  2  0
 19 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D06189

> <Synonyms>
Tonazocine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tonazocine mesylate (USAN)

> <Canonical_Smiles>
CCCCCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C.CS(=O)(=O)O

> <MMDid>
34728

> <Molecular_Formula>
C24H39NO5S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.254895

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  8 10  1  0
  7 11  1  0
  9 12  1  0
  5 14  2  0
 13 15  2  0
 14 15  1  0
  3 16  1  0
  4 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 15 20  1  0
 19 20  1  0
 14 21  1  0
 18 21  1  0
  7 22  1  0
  9 22  1  0
  6 23  2  0
 13 23  1  0
  8 24  1  0
 16 24  1  0
 20 25  2  0
  1 26  1  0
  2 26  1  0
 10 26  1  0
 11 27  1  0
 17 27  1  0
 25 27  1  0
 12 28  1  0
 21 29  2  0
M  END
> <Source_Id>
D06190

> <Synonyms>
Topixantrone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Topixantrone (USAN/INN)

> <Canonical_Smiles>
CN(C)CCNc1ccc2c3c(nn2CCNCCO)c4cnccc4C(=O)c13

> <MMDid>
34729

> <Molecular_Formula>
C21H26N6O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.211724

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  5 15  1  0
 14 15  2  0
  7 16  1  0
 14 16  1  0
 17  6  1  1
 18  8  1  1
 17 18  1  0
 19  9  1  1
 17 19  1  0
 20  2  1  1
 11 20  1  0
 15 20  1  0
 18 20  1  0
 21  3  1  1
 12 21  1  0
 19 21  1  0
 10 22  1  0
 13 22  1  0
 21 22  1  0
 16 23  2  0
 22 24  1  1
M  END
> <Source_Id>
D06191

> <Synonyms>
Topterone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Topterone (USAN/INN)

> <Canonical_Smiles>
CCC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
34730

> <Molecular_Formula>
C22H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.25588

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  2 14  1  0
  9 14  1  0
  3 15  1  0
  9 15  2  0
 10 16  1  0
 12 16  2  0
 11 17  1  0
 13 17  1  0
  7 18  1  0
 19 11  1  1
 18 19  1  0
  8 20  2  0
 21 10  1  1
 19 21  1  0
 16 22  1  0
 18 22  2  0
 20 22  1  0
 17 24  1  1
 23 24  2  0
 14 25  2  0
  4 26  1  0
 13 26  1  0
 21 26  1  0
  5 27  1  0
 12 27  1  0
 20 27  1  0
 15 28  1  0
 23 28  1  0
 25 28  1  0
 23 29  1  0
M  END
> <Source_Id>
D06192

> <Synonyms>
Toquizine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Toquizine (USAN)

> <Canonical_Smiles>
CCn1cc2C[C@H]3[C@@H](C[C@@H](CN3C)N=C(O)n4nc(C)cc4C)c5cccc1c25

> <MMDid>
34731

> <Molecular_Formula>
C23H29N5O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.23721

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  8 14  2  0
  9 14  1  0
 13 14  1  0
  6 15  1  0
 11 15  2  0
  8 16  1  0
 10 16  2  0
  9 17  2  0
 10 17  1  0
 18  4  1  1
 12 18  1  0
 11 19  1  0
  7 20  1  0
 19 20  2  0
 12 21  1  0
 19 21  1  0
 15 24  1  0
 16 25  1  0
 17 26  1  0
 24 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 26 34  1  0
 26 35  1  0
 13 36  1  0
 21 36  1  1
 22 36  1  0
 18 37  1  0
 20 37  1  0
 23 37  1  0
 22 38  2  0
 23 39  2  0
  3 40  1  0
 22 40  1  0
  5 41  1  0
 23 41  1  0
M  END
> <Source_Id>
D06195

> <Synonyms>
Torcetrapib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Torcetrapib (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)N1[C@@H](CC)C[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F

> <MMDid>
34732

> <Molecular_Formula>
C26H25F9N2O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
4

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.1670618

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  4 13  1  0
  5 14  1  1
  9 15  1  0
  6 16  1  0
  8 16  1  0
M  END
> <Source_Id>
D06196

> <Synonyms>
Torcitabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Torcitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@H]1O[C@@H](C[C@@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
34733

> <Molecular_Formula>
C9H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.090607

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  2 13  2  0
 12 13  1  0
  5 14  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
 16  8  1  1
 14 16  1  0
 17  7  1  1
 18  9  1  1
 17 18  1  0
 19 13  1  1
 16 19  1  0
 17 19  1  0
 20  3  1  1
 12 20  1  0
 18 20  1  0
  4 21  1  0
 10 21  1  0
 20 21  1  0
 15 22  2  0
 21 23  1  1
M  END
> <Source_Id>
D06197

> <Synonyms>
Tosagestin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tosagestin (USAN/INN)

> <Canonical_Smiles>
C[C@]12CC(=C)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1C=C[C@@]2(O)C#C

> <MMDid>
34734

> <Molecular_Formula>
C21H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.17763

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  1 13  1  0
  8 13  2  0
  9 13  1  0
 14  2  1  1
 12 14  1  0
  6 15  2  0
  7 15  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
 14 18  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 16 23  1  0
 19 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D06198

> <Synonyms>
Tosifen (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tosifen (USAN/INN)

> <Canonical_Smiles>
C[C@H](Cc1ccccc1)N=C(O)NS(=O)(=O)c2ccc(C)cc2

> <MMDid>
34735

> <Molecular_Formula>
C17H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.119464

$$$$

  SciTegic01210910592D

 54 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  1 16  1  0
  9 16  2  0
  2 17  1  0
  3 18  1  0
  7 19  1  0
 11 19  2  0
  9 20  1  0
 10 20  1  0
 12 21  2  0
 19 21  1  0
 22 10  1  1
 23 13  1  1
 11 24  1  0
 12 25  1  0
 24 25  2  0
 20 26  2  0
 23 27  1  0
 27 28  2  0
 29 26  1  1
 29 30  1  0
 26 31  1  0
 16 32  1  0
 31 32  2  0
 17 33  2  0
 28 33  1  0
 17 34  1  0
 27 35  1  0
 34 35  2  0
 28 36  1  0
 30 36  1  0
 22 37  1  0
 39 14  1  1
 21 39  1  0
 38 39  1  0
  8 40  1  0
 39 40  1  0
  4 41  1  0
 22 41  1  0
 29 41  1  0
 23 42  1  0
 30 42  1  1
 37 42  1  0
 18 43  2  0
 24 44  1  0
 31 45  1  0
 37 46  1  1
 38 47  2  0
  5 48  1  0
 25 48  1  0
  6 49  1  0
 32 49  1  0
 13 50  1  0
 38 50  1  0
 15 51  1  0
 34 51  1  0
 15 52  1  0
 35 52  1  0
 18 53  1  0
 33 53  1  0
 14 54  1  0
 36 54  1  1
M  END
> <Source_Id>
D06199

> <Synonyms>
Trabectedin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trabectedin (USAN/INN)

> <Canonical_Smiles>
COc1cc2c(CCN[C@]23CS[C@@H]4[C@@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@@H](O)N5[C@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O

> <MMDid>
34736

> <Molecular_Formula>
C39H43N3O11S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.261833

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  4 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
 14 17  1  0
 10 18  2  0
 11 19  1  0
 15 19  2  0
  6 20  1  0
 15 20  1  0
 18 20  1  0
 16 21  2  0
  7 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D06200

> <Synonyms>
Tracazolate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tracazolate (USAN/INN)

> <Canonical_Smiles>
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC

> <MMDid>
34737

> <Molecular_Formula>
C16H24N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.189926

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5 12  1  0
  7 12  1  0
 13  9  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  6 21  1  0
 15 21  1  0
 22  4  1  1
 10 22  1  0
 13 22  1  0
 14 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 17 25  1  1
 23 26  1  1
 11 27  1  0
 16 28  1  1
 12 29  2  0
 18 30  2  0
 19 31  1  0
 20 31  1  0
 20 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D06201

> <Synonyms>
Tralonide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tralonide (USAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@H](Cl)C[C@]3(C)[C@@]2(O1)C(=O)CF

> <MMDid>
34738

> <Molecular_Formula>
C24H28Cl2F2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.13327182

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  1  0
  2 17  1  0
  9 17  2  0
 10 18  1  0
 11 19  1  0
 18 19  1  0
 16 20  2  0
 17 20  1  0
 12 22  1  0
 13 22  1  0
 21 22  1  0
 20 23  1  0
 21 23  2  0
  3 24  1  0
  4 24  1  0
 22 24  1  0
 14 25  1  0
 15 25  1  0
 18 25  1  1
 19 26  1  1
 21 27  1  0
M  END
> <Source_Id>
D06203

> <Synonyms>
Transcainide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Transcainide (USAN/INN)

> <Canonical_Smiles>
CN(C)C1(CCN(CC1)[C@H]2CCCC[C@@H]2O)C(=Nc3c(C)cccc3C)O

> <MMDid>
34739

> <Molecular_Formula>
C22H35N3O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.272927

$$$$

  SciTegic01210910592D

 32 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
 15  1  1  1
  7 16  2  0
  8 16  1  0
  5 17  2  0
  6 17  1  0
  9 18  2  0
 10 18  1  0
 15 19  1  0
 16 19  1  0
 11 20  1  0
 12 20  1  0
 17 20  1  0
 13 21  1  0
 14 21  1  0
 15 21  1  0
 18 22  1  0
 19 23  1  1
 20 24  1  0
 25 29  1  0
 26 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D06204

> <Synonyms>
Traxoprodil mesylate (USAN)
 Traxoprodil mesylate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Traxoprodil mesylate (USAN)

> <Canonical_Smiles>
O.O.O.C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3.CS(=O)(=O)O

> <MMDid>
34740

> <Molecular_Formula>
C21H35NO9S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.203255

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  6 10  2  0
  8 10  1  0
  8 11  1  0
  9 11  1  0
  7 12  2  0
 10 12  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
  9 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D06205

> <Synonyms>
Trebenzomine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trebenzomine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC1Oc2ccccc2CC1N(C)C

> <MMDid>
34741

> <Molecular_Formula>
C12H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.10769171

$$$$

  SciTegic01210910592D

 64 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 10 20  1  0
 18 20  1  0
  2 21  1  0
  3 21  1  0
 15 21  1  0
 21 22  1  0
 19 23  1  0
  5 24  1  0
 16 24  1  0
 17 24  1  0
 20 25  1  1
  4 28  1  0
 23 28  1  0
 26 28  2  0
 27 28  2  0
 29 33  1  0
 34 35  1  0
 34 36  1  0
 37 38  1  0
 39 41  1  0
 40 42  2  0
 35 43  1  0
 36 44  1  0
 37 45  1  0
 39 46  2  0
 40 46  1  0
 41 47  2  0
 42 47  1  0
 38 48  1  0
 46 48  1  0
 30 49  1  0
 31 49  1  0
 43 49  1  0
 49 50  1  0
 47 51  1  0
 33 52  1  0
 44 52  1  0
 45 52  1  0
 48 53  1  1
 32 56  1  0
 51 56  1  0
 54 56  2  0
 55 56  2  0
 57 58  2  0
 57 59  1  0
 58 60  1  0
 59 61  2  0
 59 62  1  0
 60 63  2  0
 60 64  1  0
M  END
> <Source_Id>
D06206

> <Synonyms>
Trecetilide fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trecetilide fumarate (USAN)

> <Canonical_Smiles>
CCN(CCCCCC(C)(C)F)CCC[C@@H](O)c1ccc(NS(=O)(=O)C)cc1.CCN(CCCCCC(C)(C)F)CCC[C@@H](O)c2ccc(NS(=O)(=O)C)cc2.OC(=O)\C=C\C(=O)O

> <MMDid>
34742

> <Molecular_Formula>
C46H78F2N4O10S2

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
10

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.5127444

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  2  0
 13 22  2  0
 21 22  1  0
  3 23  1  0
 14 25  1  0
 15 25  1  0
 20 25  1  0
 21 26  1  0
 27 28  2  0
 16 29  1  0
 17 29  1  0
 18 29  1  0
  4 30  1  0
 24 30  1  0
 27 30  1  0
 19 31  1  0
 24 31  1  0
 28 31  1  0
 22 32  1  0
 23 32  1  0
 25 32  1  0
 23 33  2  0
 24 34  2  0
M  END
> <Source_Id>
D06208

> <Synonyms>
Trefentanil hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trefentanil hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)c3ccccc3F)c4ccccc4)C1=O

> <MMDid>
34743

> <Molecular_Formula>
C25H32ClFN6O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.22592991

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  9  1  0
  7  9  2  0
  6 10  1  0
  8 10  2  0
  2 11  2  0
  7 11  1  0
  3 12  2  0
  8 12  1  0
  4 13  2  0
  9 13  1  0
  5 14  2  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 12 18  1  0
 15 19  2  0
  1 20  1  0
 15 20  1  0
 13 21  1  0
 16 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D06209

> <Synonyms>
Treloxinate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Treloxinate (USAN/INN)

> <Canonical_Smiles>
COC(=O)C1Oc2ccc(Cl)cc2Cc3cc(Cl)ccc3O1

> <MMDid>
34744

> <Molecular_Formula>
C16H12Cl2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.01126542

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
  1 12  1  0
  3 13  1  0
 11 13  2  0
  4 14  1  0
 11 14  1  0
  6 15  1  0
 13 15  1  0
  9 16  1  0
 15 16  2  0
 17  5  1  1
 16 17  1  0
 18  7  1  1
 17 18  1  0
  8 19  1  0
 20  2  1  1
 10 20  1  0
 18 20  1  0
 19 20  1  0
 12 21  2  0
 14 22  2  0
 12 23  1  0
 19 23  1  1
M  END
> <Source_Id>
D06211

> <Synonyms>
Trenbolone acetate (USP)
 Finaplix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trenbolone acetate (USP)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C

> <MMDid>
34745

> <Molecular_Formula>
C20H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.172545

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 11 15  2  0
 12 16  2  0
 15 16  1  0
 13 17  1  0
 14 17  1  0
 16 17  1  0
 11 18  1  0
 12 19  1  0
 18 19  2  0
  1 20  1  0
 10 20  1  0
 13 20  1  0
  2 21  1  0
 18 21  1  0
  3 22  1  0
 19 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
M  END
> <Source_Id>
D06212

> <Synonyms>
Trepipam maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trepipam maleate (USAN)

> <Canonical_Smiles>
COc1cc2CCN(C)CC(c3ccccc3)c2cc1OC.OC(=O)\C=C/C(=O)O

> <MMDid>
34746

> <Molecular_Formula>
C23H27NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.183839

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  6 15  1  0
 11 15  1  0
 16 12  1  1
 13 16  1  0
  7 17  1  0
  9 17  1  0
 18 10  1  1
 19 11  1  1
 16 19  1  0
 18 19  1  0
 12 20  1  0
 15 20  2  0
 13 21  1  0
 18 21  1  0
  8 22  2  0
 20 22  1  0
 14 23  1  0
 17 24  1  1
 21 25  1  1
 23 26  2  0
 23 27  1  0
 14 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D06213
DB00374

> <Synonyms>
Treprostinil (USAN/INN)
 Remodulin (TN)
Treprostinil

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Treprostinil (USAN/INN)

> <Canonical_Smiles>
CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC(=O)O

> <MMDid>
34747

> <Molecular_Formula>
C23H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.240625

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 12  1  1  1
 10 12  1  0
  2 13  1  0
 10 14  1  0
 11 14  2  0
  4 15  1  0
 11 15  1  0
 16  5  1  1
 14 16  1  0
 17  8  1  1
 16 17  1  0
 18  6  1  1
  7 19  1  0
 20 12  1  1
 17 20  1  0
 18 20  1  0
 21  3  1  1
  9 21  1  0
 18 21  1  0
 19 21  1  0
 13 22  2  0
 15 23  2  0
 13 24  1  0
 19 24  1  1
M  END
> <Source_Id>
D06214

> <Synonyms>
Trestolone acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trestolone acetate (USAN)

> <Canonical_Smiles>
C[C@H]1CC2=CC(=O)CC[C@H]2[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@@H]13)OC(=O)C

> <MMDid>
34748

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 10  2  0
  5 10  1  0
  8 10  1  0
  6 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  7 14  2  0
  9 14  1  0
 12 15  1  0
 13 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  2  0
M  END
> <Source_Id>
D06215

> <Synonyms>
Triafungin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triafungin (USAN/INN)

> <Canonical_Smiles>
C(c1ccccc1)c2nnc3ccncc3n2

> <MMDid>
34749

> <Molecular_Formula>
C13H10N4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.090546

$$$$

  SciTegic01210910592D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  5  6  1  0
  7  8  2  0
  5 13  1  0
  9 13  2  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  8 21  1  0
 13 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 17 27  1  1
 18 28  2  0
 12 32  1  0
 19 33  1  0
 20 33  1  0
 20 34  1  0
 24 34  1  0
 29 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  1  0
M  CHG  4  29  -1  30  -1  36   1  37   1
M  END
> <Source_Id>
D06216

> <Synonyms>
Triamcinolone acetonide sodium phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triamcinolone acetonide sodium phosphate (USAN)

> <Canonical_Smiles>
[Na+].[Na+].CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COP(=O)([O-])[O-]

> <MMDid>
34750

> <Molecular_Formula>
C24H30FNa2O9P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.1406902

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  2  7  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  6 10  2  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  4 12  1  0
  5 12  1  0
  9 12  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D06217

> <Synonyms>
Triampyzine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triampyzine sulfate (USAN)

> <Canonical_Smiles>
CN(C)c1nc(C)c(C)nc1C.OS(=O)(=O)O

> <MMDid>
34751

> <Molecular_Formula>
C9H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.093978

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
  9 17  1  0
 13 17  1  0
 12 18  1  0
 13 19  2  0
M  END
> <Source_Id>
D06218

> <Synonyms>
Tribromsalan (USAN/INN)
 Tuasol 100 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tribromsalan (USAN/INN)

> <Canonical_Smiles>
Oc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2

> <MMDid>
34752

> <Molecular_Formula>
C13H8Br3NO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
3

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.8105168

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 12 15  2  0
 13 15  1  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
  6 18  1  0
  7 18  1  0
 14 18  1  0
 14 19  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
  4 22  1  0
 13 22  1  0
  5 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D06219

> <Synonyms>
Tricetamide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tricetamide (USAN)

> <Canonical_Smiles>
CCN(CC)C(=O)CN=C(O)c1cc(OC)c(OC)c(OC)c1

> <MMDid>
34753

> <Molecular_Formula>
C16H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.168523

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  5  2  0
  6  3  1  1
  5  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  2  0
  4 15  2  0
 11 15  1  0
  4 16  1  0
 12 16  2  0
 10 17  1  0
  1 18  1  0
 11 18  1  0
 17 18  1  0
  2 19  1  0
 12 19  1  0
 13 19  1  1
  8 20  1  1
  9 21  1  1
  3 25  1  0
  6 26  1  0
 13 26  1  0
 22 27  1  0
 23 27  1  0
 24 27  2  0
 25 27  1  0
M  END
> <Source_Id>
D06221

> <Synonyms>
Triciribine phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triciribine phosphate (USAN)

> <Canonical_Smiles>
CN1NC(=N)c2cn([C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c4ncnc1c24

> <MMDid>
34754

> <Molecular_Formula>
C13H17N6O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.089636

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  1  0
  7 10  2  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
  9 17  1  0
 13 17  1  0
 10 18  1  0
 13 18  2  0
 13 19  1  0
M  END
> <Source_Id>
D06223

> <Synonyms>
Triclocarban (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triclocarban (USAN/INN)

> <Canonical_Smiles>
OC(=Nc1ccc(Cl)c(Cl)c1)Nc2ccc(Cl)cc2

> <MMDid>
34755

> <Molecular_Formula>
C13H9Cl3N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.97804613

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 21 22  1  0
 23 24  1  0
 21 25  1  0
 23 25  1  0
 22 26  1  0
 24 26  1  0
M  END
> <Source_Id>
D06224

> <Synonyms>
Triclofenol piperazine (USAN/INN)
 Ranestol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triclofenol piperazine (USAN/INN)

> <Canonical_Smiles>
Oc1cc(Cl)c(Cl)cc1Cl.Oc2cc(Cl)c(Cl)cc2Cl.C3CNCCN3

> <MMDid>
34756

> <Molecular_Formula>
C16H16Cl6N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.93429426

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5 12  1  0
  7 12  1  0
 13  9  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  6 21  1  0
 15 21  1  0
 22  4  1  1
 10 22  1  0
 13 22  1  0
 14 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 11 25  1  0
 17 26  1  1
 23 27  1  1
 16 28  1  1
 12 29  2  0
 18 30  2  0
 19 31  1  0
 20 31  1  0
 20 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D06225

> <Synonyms>
Triclonide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triclonide (USAN/INN)

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@H](Cl)C[C@]3(C)[C@@]2(O1)C(=O)CCl

> <MMDid>
34757

> <Molecular_Formula>
C24H28Cl3FO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.10372133

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  3  9  1  0
  4  9  1  0
  7  9  1  1
  5 10  1  1
  6 11  1  1
  8 12  1  1
M  END
> <Source_Id>
D06227

> <Synonyms>
Tridolgosir hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tridolgosir hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O[C@H]1CCCN2C[C@H](O)[C@H](O)[C@H]12

> <MMDid>
34758

> <Molecular_Formula>
C8H16ClNO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.08187171

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  1  0
  7 12  1  0
  8 12  1  0
 11 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
  4 17  1  0
  9 17  1  0
  5 18  1  0
 10 18  1  0
  6 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D06228

> <Synonyms>
Triethyl citrate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triethyl citrate (NF)

> <Canonical_Smiles>
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

> <MMDid>
34759

> <Molecular_Formula>
C12H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.120905

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 17 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 21 22  1  0
 19 23  1  0
 20 24  1  0
 23 24  2  0
 21 25  1  0
 23 26  1  0
 25 26  2  0
 24 27  1  0
 25 27  1  0
  1 28  1  0
  2 28  1  0
 17 28  1  0
 18 29  1  0
 22 29  1  0
M  END
> <Source_Id>
D06229

> <Synonyms>
Trifenagrel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trifenagrel (USAN/INN)

> <Canonical_Smiles>
CN(C)CCOc1ccccc1c2nc(c3ccccc3)c([nH]2)c4ccccc4

> <MMDid>
34760

> <Molecular_Formula>
C25H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.199762

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  8  1  0
  6  8  2  0
  3  9  2  0
  6  9  1  0
  7 10  2  0
  4 11  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  1  0
  7 17  1  0
  9 18  1  0
 11 18  2  0
 12 19  2  0
 12 20  1  0
M  END
> <Source_Id>
D06230

> <Synonyms>
Triflocin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triflocin (USAN/INN)

> <Canonical_Smiles>
OC(=O)C1=CNC=CC1=Nc2cccc(c2)C(F)(F)F

> <MMDid>
34761

> <Molecular_Formula>
C13H9F3N2O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.0616126

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  7 11  1  0
  9 11  2  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 13 14  2  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 21  1  0
 13 21  1  0
 15 21  1  0
 12 22  1  0
 14 22  1  0
 16 22  1  0
 15 23  2  0
 16 24  2  0
M  END
> <Source_Id>
D06231

> <Synonyms>
Triflubazam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triflubazam (USAN/INN)

> <Canonical_Smiles>
CN1C(=O)CC(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F

> <MMDid>
34762

> <Molecular_Formula>
C17H13F3N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.0929126

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 16 21  1  0
 15 22  2  0
 16 23  2  0
  2 26  1  0
 16 26  1  0
 17 27  1  0
 21 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
D06232

> <Synonyms>
Triflumidate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triflumidate (USAN/INN)

> <Canonical_Smiles>
CCOC(=O)N(c1cccc(c1)C(=O)c2ccccc2)S(=O)(=O)C(F)(F)F

> <MMDid>
34763

> <Molecular_Formula>
C17H14F3NO5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.0544796

$$$$

  SciTegic01210910592D

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 12 17  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 17 21  2  0
 14 22  1  0
 18 22  2  0
 17 23  1  0
 18 23  1  0
  6 24  1  0
  7 24  1  0
 18 24  1  0
  8 25  1  0
  9 25  1  0
 19 25  1  0
 19 26  2  0
 20 27  1  0
  3 28  1  0
 13 28  1  0
  4 29  1  0
 15 29  1  0
  5 30  1  0
 16 30  1  0
 11 31  1  0
 19 31  1  0
M  END
> <Source_Id>
D06234

> <Synonyms>
Trimazosin hydrochloride (USAN)
 Trimazosin hydrochloride monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimazosin hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.COc1cc2C(=N)NC(=Nc2c(OC)c1OC)N3CCN(CC3)C(=O)OCC(C)(C)O

> <MMDid>
34764

> <Molecular_Formula>
C20H32ClN5O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.19902771

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
 13  1  1  1
  4 14  1  0
 12 14  2  0
  5 15  1  0
 12 15  1  0
  7 16  1  0
 14 16  1  0
  8 17  1  0
 16 17  2  0
 18  6  1  1
 17 18  1  0
 19  9  1  1
 18 19  1  0
 13 20  1  0
 21  2  1  1
 10 21  1  0
 19 21  1  0
 22  3  1  1
 11 22  1  0
 20 22  1  0
 21 22  1  0
 13 23  1  0
 15 24  2  0
 20 25  2  0
M  END
> <Source_Id>
D06235

> <Synonyms>
Trimegestone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimegestone (USAN/INN)

> <Canonical_Smiles>
C[C@@H](O)C(=O)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C

> <MMDid>
34765

> <Molecular_Formula>
C22H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.219495

$$$$

  SciTegic01210910592D

 47 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  8  1  0
  5  8  2  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  6 11  2  0
 10 12  2  0
 11 12  1  0
  9 13  1  0
 13 15  2  0
 14 16  2  0
  7 17  1  0
 14 17  1  0
 13 18  1  0
 14 18  1  0
  1 19  1  0
 10 19  1  0
  2 20  1  0
 11 20  1  0
  3 21  1  0
 12 21  1  0
 25 29  1  0
 26 29  2  0
 27 29  1  0
 25 30  1  0
 28 30  2  0
 26 31  1  0
 27 32  2  0
 31 33  2  0
 32 33  1  0
 30 34  1  0
 34 36  2  0
 35 37  2  0
 28 38  1  0
 35 38  1  0
 34 39  1  0
 35 39  1  0
 22 40  1  0
 31 40  1  0
 23 41  1  0
 32 41  1  0
 24 42  1  0
 33 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D06236

> <Synonyms>
Trimethoprim sulfate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimethoprim sulfate (USP)

> <Canonical_Smiles>
COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1OC.COc3cc(CC4=CNC(=N)NC4=N)cc(OC)c3OC.OS(=O)(=O)O

> <MMDid>
34766

> <Molecular_Formula>
C28H38N8O10S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.243163

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8 10  2  0
  9 10  1  0
  8 11  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
 10 14  1  0
  4 15  1  0
  5 15  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
 11 17  1  0
  2 18  1  0
 12 18  1  0
  3 19  1  0
 13 19  1  0
  6 20  1  0
  7 20  1  0
M  END
> <Source_Id>
D06237

> <Synonyms>
Trimetozine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetozine (USAN/INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2

> <MMDid>
34767

> <Molecular_Formula>
C14H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.126324

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  5 11  1  0
  9 11  1  0
 10 11  2  0
  7 12  2  0
  8 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 13 16  2  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 18 20  2  0
 19 21  2  0
  9 22  1  0
 12 22  1  0
 13 23  1  0
 19 23  1  0
 18 24  1  0
 19 24  1  0
  2 25  1  0
 14 25  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 17 27  1  0
M  END
> <Source_Id>
D06238

> <Synonyms>
Trimetrexate (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetrexate (USAN/INN)

> <Canonical_Smiles>
COc1cc(NCc2ccc3NC(=N)NC(=N)c3c2C)cc(OC)c1OC

> <MMDid>
34768

> <Molecular_Formula>
C19H23N5O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.18009

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  5 11  1  0
  9 11  1  0
 10 11  2  0
  7 12  2  0
  8 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 13 16  2  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 18 20  2  0
 19 21  2  0
  9 22  1  0
 12 22  1  0
 13 23  1  0
 19 23  1  0
 18 24  1  0
 19 24  1  0
  2 25  1  0
 14 25  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 17 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  2  0
 29 35  1  1
 30 36  1  1
 31 37  1  1
 32 38  1  1
 33 39  2  0
 33 40  1  0
M  END
> <Source_Id>
D06239

> <Synonyms>
Trimetrexate glucuronate (USAN)
 Neutrexin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimetrexate glucuronate (USAN)

> <Canonical_Smiles>
COc1cc(NCc2ccc3NC(=N)NC(=N)c3c2C)cc(OC)c1OC.O[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
34769

> <Molecular_Formula>
C25H33N5O10

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.222745

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 14  2  0
  6 15  1  0
 17  2  1  1
 16 17  1  0
 18 13  1  1
 17 18  1  0
 19 11  1  1
 18 19  1  0
 16 20  1  0
 19 20  1  0
 14 21  1  0
 12 22  1  0
  3 23  1  0
  4 23  1  0
 15 23  1  0
 21 23  1  0
 20 24  2  0
 21 25  1  1
 22 26  2  0
 22 27  1  0
M  END
> <Source_Id>
D06240

> <Synonyms>
Trimoprostil (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimoprostil (USAN/INN)

> <Canonical_Smiles>
CCCCC(C)(C)[C@@H](O)\C=C\[C@@H]1[C@@H](C)CC(=O)[C@H]1C\C=C/CCCC(=O)O

> <MMDid>
34770

> <Molecular_Formula>
C23H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.27701

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  6  2  0
  6  7  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 13 15  2  0
 14 15  1  0
  2 16  1  0
 12 16  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
 14 18  1  0
  5 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D06241

> <Synonyms>
Trimoxamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimoxamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CNC(CC=C)Cc1cc(OC)c(OC)c(OC)c1

> <MMDid>
34771

> <Molecular_Formula>
C15H24ClNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.14447171

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
  4 18  1  0
  5 19  1  0
 20 21  1  0
  6 22  2  0
 12 22  1  0
  8 23  2  0
  9 23  1  0
 10 24  2  0
 11 24  1  0
 13 25  2  0
 14 25  1  0
 15 26  2  0
 16 26  1  0
  7 27  2  0
 22 27  1  0
 17 28  1  0
 23 28  1  0
 27 29  1  0
 28 29  2  0
 24 30  1  0
 29 30  1  0
 18 31  1  0
 19 31  1  0
 20 31  1  0
 30 32  2  0
  1 33  1  0
 25 33  1  0
 21 34  1  0
 26 34  1  0
 35 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D06245

> <Synonyms>
Trioxifene mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trioxifene mesylate (USAN)

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2.CS(=O)(=O)O

> <MMDid>
34772

> <Molecular_Formula>
C31H35NO6S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.21851

$$$$

  SciTegic01210910592D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 16 19  1  0
 20 22  1  0
 21 23  1  0
 20 25  1  0
 21 25  1  0
 24 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
 24 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D06246

> <Synonyms>
Tripelennamine citrate
 PBZ (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tripelennamine citrate

> <Canonical_Smiles>
CN(C)CCN(Cc1ccccc1)c2ccccn2.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
34773

> <Molecular_Formula>
C22H29N3O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.200552

$$$$

  SciTegic01210910592D

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  3  5  2  0
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  8 14  1  0
 15 17  1  0
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  7 21  1  0
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 32 83  1  0
 40 84  1  0
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 55 87  1  0
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 62 94  1  0
 63 95  2  0
M  END
> <Source_Id>
D06247

> <Synonyms>
Triptorelin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triptorelin (USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@@H](Cc1cc2ccccc2[nH]1)N=C(O)[C@@H](Cc3ccc(O)cc3)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc4c[nH]c5ccccc45)N=C(O)[C@@H](Cc6cnc[nH]6)N=C(O)[C@@H]7CCC(=N7)O)C(=N[C@H](CCCNC(=N)N)C(=O)N8CCC[C@@
H]8C(=NCC(=N)O)O)O

> <MMDid>
34774

> <Molecular_Formula>
C64H82N18O13

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
18

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1310.630877

$$$$

  SciTegic01210910592D

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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
  7 21  1  0
  8 22  1  0
  1 34  1  0
  2 34  1  0
 23 34  1  0
 15 35  2  0
 16 35  1  0
 24 35  1  0
  9 36  2  0
 25 36  1  0
 26 37  1  0
 29 37  2  0
 25 38  2  0
 27 38  1  0
 28 39  1  0
 30 39  2  0
 17 40  2  0
 18 40  1  0
 10 41  2  0
 37 41  1  0
 11 42  2  0
 36 42  1  0
 12 43  2  0
 41 43  1  0
 19 44  1  0
 45 13  1  1
 46 23  1  1
 47 24  1  1
 48 26  1  1
 49 27  1  1
 50 28  1  1
 51 32  1  1
 14 52  1  0
 31 53  1  0
 20 54  1  0
 44 55  1  1
 46 56  1  0
 47 57  1  0
 48 58  1  0
 49 59  1  0
 50 60  1  0
 51 61  1  0
 52 62  1  1
 45 63  1  0
 53 65  2  0
 64 66  2  0
 64 67  1  0
 30 68  1  0
 33 68  2  0
 21 69  1  0
 64 69  1  0
 29 70  1  0
 43 70  1  0
 31 71  1  0
 62 71  2  0
 33 72  1  0
 39 72  1  0
 38 73  1  0
 42 73  1  0
 44 74  1  0
 54 74  2  0
 45 75  1  0
 56 75  2  0
 46 76  1  0
 59 76  2  0
 47 77  1  0
 61 77  2  0
 48 78  1  0
 60 78  2  0
 50 79  1  0
 55 79  2  0
 49 80  1  0
 57 80  2  0
 51 81  1  0
 58 81  2  0
 22 82  1  0
 52 82  1  0
 63 82  1  0
 32 83  1  0
 40 84  1  0
 53 85  1  0
 54 86  1  0
 55 87  1  0
 56 88  1  0
 57 89  1  0
 58 90  1  0
 59 91  1  0
 60 92  1  0
 61 93  1  0
 62 94  1  0
 63 95  2  0
 96 98  2  0
 97 99  2  0
 96100  1  0
 97101  1  0
 98102  1  0
 99103  1  0
100107  2  0
104107  1  0
101108  2  0
105108  1  0
102109  2  0
107109  1  0
103110  2  0
108110  1  0
106111  1  0
109111  1  0
106112  1  0
110112  1  0
104113  2  0
105114  2  0
111115  2  0
113115  1  0
112116  2  0
114116  1  0
113117  1  0
114118  1  0
115119  1  0
116120  1  0
117121  2  0
117122  1  0
118123  2  0
118124  1  0
M  END
> <Source_Id>
D06248

> <Synonyms>
Triptorelin pamoate (USAN)
 Trelstar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triptorelin pamoate (USAN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@@H](Cc1cc2ccccc2[nH]1)N=C(O)[C@@H](Cc3ccc(O)cc3)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc4c[nH]c5ccccc45)N=C(O)[C@@H](Cc6cnc[nH]6)N=C(O)[C@@H]7CCC(=N7)O)C(=N[C@H](CCCNC(=N)N)C(=O)N8CCC[C@@
H]8C(=NCC(=N)O)O)O.OC(=O)c9cc%10ccccc%10c(Cc%11c(O)c(cc%12ccccc%11%12)C(=O)O)c9O

> <MMDid>
34775

> <Molecular_Formula>
C87H98N18O19

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
18

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1698.725567

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  6  2  0
  2  6  1  0
  1  7  1  0
  3  7  1  0
  4  7  1  0
  2  8  1  0
  3  8  1  0
  5  8  1  0
  1  9  1  0
  2 10  2  0
  3 11  2  0
M  CHG  2   9  -1  12   1
M  END
> <Source_Id>
D06251

> <Synonyms>
Troclosene potassium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Troclosene potassium (USAN)

> <Canonical_Smiles>
[K+].[O-]C1=NC(=O)N(Cl)C(=O)N1Cl

> <MMDid>
34776

> <Molecular_Formula>
C3Cl2KN3O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.89537932

$$$$

  SciTegic01210910592D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
 11 12  1  0
 10 13  1  0
 14 16  1  0
 15 17  1  0
  8 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  1 26  1  0
  2 26  1  0
 27  3  1  1
 10 27  1  0
 28 24  1  1
 25 28  1  0
 14 29  1  0
 24 29  1  0
 30 11  1  1
 27 30  1  0
 31 12  1  1
 32 15  1  1
 25 33  1  0
 34 13  1  1
 26 34  1  0
 35 31  1  1
 32 35  1  0
 33 35  1  0
 36  4  1  1
 16 36  1  0
 28 36  1  0
 32 36  1  0
 37  5  1  1
 17 37  1  0
 30 37  1  0
 31 37  1  0
 18 38  1  0
 19 39  1  0
 21 39  1  0
 20 40  1  0
 22 40  1  0
 23 41  1  0
 29 41  1  1
 33 42  1  1
 34 46  1  0
 43 47  1  0
 44 47  2  0
 45 47  2  0
 46 47  1  0
M  END
> <Source_Id>
D06252

> <Synonyms>
Trodusquemine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trodusquemine (USAN/INN)

> <Canonical_Smiles>
CC(C)[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(=O)(=O)O

> <MMDid>
34777

> <Molecular_Formula>
C37H72N4O5S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.522342

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  1 11  1  0
  6 11  2  0
  7 11  1  0
  2 12  1  0
  6 12  1  0
  8 12  2  0
  7 13  2  0
  8 13  1  0
 14  4  1  1
  9 14  1  0
 15  5  1  1
 10 15  1  0
  9 16  1  0
 10 16  1  0
 13 17  1  0
  3 18  1  0
 14 18  1  0
 15 18  1  0
 17 19  2  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D06253

> <Synonyms>
Tropanserin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tropanserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(C)cc(C)c3

> <MMDid>
34778

> <Molecular_Formula>
C17H24ClNO2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.14955671

$$$$

  SciTegic01210910592D

 36 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  8  6  1  1
  7  8  1  0
  7  9  1  0
 10 12  1  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 15  1  0
  9 17  1  0
 16 17  1  0
  2 18  1  0
 10 18  1  1
  3 19  1  0
 11 19  1  1
  9 20  2  0
 12 21  1  1
 13 22  1  1
 17 23  1  1
  8 24  1  0
 16 24  1  1
 15 25  1  1
 16 25  1  0
 14 26  1  1
 17 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D06254

> <Synonyms>
Trospectomycin sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trospectomycin sulfate (USAN)

> <Canonical_Smiles>
O.O.O.O.O.CCCC[C@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](NC)[C@H](O)[C@H](NC)[C@@H](O)[C@@H]3O[C@H]2O1.OS(=O)(=O)O

> <MMDid>
34779

> <Molecular_Formula>
C17H42N2O16S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.225509

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  4  6  1  0
  7  3  1  1
  5  9  2  0
  5 10  1  0
  8 10  2  0
  2 11  1  0
  6 11  1  1
  8 11  1  0
  3 12  1  0
  8 13  1  0
  4 14  1  0
  7 14  1  0
  6 15  1  0
  7 15  1  0
M  END
> <Source_Id>
D06255

> <Synonyms>
Troxacitabine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Troxacitabine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1OC[C@@H](O1)N2C=CC(=N)N=C2O

> <MMDid>
34780

> <Molecular_Formula>
C8H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.074957

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  9 10  2  0
  3 16  1  0
 11 16  2  0
  4 17  2  0
  5 17  1  0
 12 18  1  0
 18 13  1  1
  6 19  2  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 20 21  2  0
 23 14  1  1
 20 23  1  0
 16 24  1  0
 21 25  1  0
  9 26  1  0
 15 26  2  0
 17 27  1  0
 22 27  1  0
 10 28  1  0
 14 28  1  0
 15 28  1  0
 22 29  2  0
  2 30  1  0
 22 30  1  0
 12 31  1  0
 23 31  1  0
 18 32  1  0
 23 32  1  0
 13 33  1  0
 19 33  1  0
M  END
> <Source_Id>
D06257

> <Synonyms>
Tubulozole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tubulozole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)Nc1ccc(SC[C@H]2CO[C@](Cn3ccnc3)(O2)c4ccc(Cl)cc4Cl)cc1

> <MMDid>
34781

> <Molecular_Formula>
C23H24Cl3N3O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.05531113

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  3 13  1  0
  7 13  1  0
  9 13  1  0
 10 13  1  0
 11 14  2  0
  8 15  1  0
 12 15  2  0
 11 16  1  0
 12 17  1  0
  9 18  1  0
 11 18  1  0
 10 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D06260

> <Synonyms>
Tybamate (USP/INN)
 Solacen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tybamate (USP/INN)

> <Canonical_Smiles>
CCCCN=C(O)OCC(C)(CCC)COC(=N)O

> <MMDid>
34782

> <Molecular_Formula>
C13H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.189258

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  2  9  1  0
  7 12  1  0
 10 12  2  0
  5 13  2  0
 10 14  1  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 14 16  2  0
 11 17  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 15 20  1  0
 11 21  1  0
 18 21  2  0
 16 22  1  0
 17 22  2  0
 17 23  1  0
  9 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D06263

> <Synonyms>
Uldazepam (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Uldazepam (USAN/INN)

> <Canonical_Smiles>
Clc1ccc2N=C(CN=C(c3ccccc3Cl)c2c1)NOCC=C

> <MMDid>
34783

> <Molecular_Formula>
C18H15Cl2N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.05921742

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  6  7  1  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  8 11  2  0
  7 12  2  0
  8 12  1  0
  3 13  1  0
  4 13  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
> <Source_Id>
D06265

> <Synonyms>
Uracil mustard (USAN)
 Uramustine (INN)
 Uracil mustard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Uracil mustard (USAN)

> <Canonical_Smiles>
Oc1ncc(N(CCCl)CCCl)c(O)n1

> <MMDid>
34784

> <Molecular_Formula>
C8H11Cl2N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.02283242

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  2  0
  3  9  1  0
  4  9  1  0
  5 10  1  0
  6 10  1  0
  7 11  1  0
  2 13  1  0
  7 13  1  0
  8 14  1  0
  9 14  1  0
 10 14  1  0
 12 14  2  0
M  END
> <Source_Id>
D06266

> <Synonyms>
Uredepa (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Uredepa (USAN/INN)

> <Canonical_Smiles>
CCOC(=NP(=O)(N1CC1)N2CC2)O

> <MMDid>
34785

> <Molecular_Formula>
C7H14N3O3P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.077279

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
  3 14  1  0
 10 14  2  0
 11 14  1  0
 12 15  2  0
 13 15  1  0
  8 16  2  0
  9 17  2  0
 16 17  1  0
 16 20  1  0
 18 20  2  0
 17 21  1  0
 19 21  2  0
 19 22  1  0
 18 23  1  0
 18 24  1  0
  4 28  1  0
  5 29  1  0
 22 30  1  0
 25 30  2  0
 28 30  1  0
 29 30  1  0
 19 31  1  0
 15 32  1  0
 23 32  1  0
 26 32  2  0
 27 32  2  0
M  END
> <Source_Id>
D06267

> <Synonyms>
Uredofos (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Uredofos (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(NC(=Nc1ccccc1N=C(O)NS(=O)(=O)c2ccc(C)cc2)S)OCC

> <MMDid>
34786

> <Molecular_Formula>
C19H25N4O6PS2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.095315

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 13  2  1  1
 12 13  1  0
 14  3  1  1
 11 14  1  0
  9 15  2  0
 10 15  1  0
  5 16  1  0
 11 17  1  0
 13 17  1  0
 15 17  1  0
  4 18  1  0
 12 18  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D06268

> <Synonyms>
Trimeperidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trimeperidine (INN)

> <Canonical_Smiles>
CCC(=O)OC1(C[C@@H](C)N(C)C[C@@H]1C)c2ccccc2

> <MMDid>
34787

> <Molecular_Formula>
C17H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.188529

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8  9  2  0
  2 12  2  0
  3 12  1  0
  4 13  1  0
 10 13  2  0
  5 14  2  0
  6 14  1  0
  8 15  1  0
 11 15  2  0
 10 16  1  0
  7 17  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 16 21  1  0
 17 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
  1 26  1  0
 19 26  1  0
  9 27  1  0
 18 27  2  0
 12 28  1  0
 20 28  1  0
 13 29  1  0
 20 29  2  0
 19 30  2  0
 20 31  1  0
 14 32  1  0
 15 32  1  0
 34 36  1  0
 35 37  2  0
 33 38  1  0
 34 38  2  0
 35 38  1  0
 36 39  2  0
 37 39  1  0
 39 43  1  0
 40 43  1  0
 41 43  2  0
 42 43  2  0
M  END
> <Source_Id>
D06272

> <Synonyms>
Sorafenib tosilate (JAN)
 Sorafenib tosylate (USAN)
 Nexavar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sorafenib tosilate (JAN)

> <Canonical_Smiles>
CNC(=O)c1cc(Oc2ccc(NC(=Nc3ccc(Cl)c(c3)C(F)(F)F)O)cc2)ccn1.Cc4ccc(cc4)S(=O)(=O)O

> <MMDid>
34788

> <Molecular_Formula>
C28H24ClF3N4O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.10571931

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  2  0
  1 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 12 20  1  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 16 22  2  0
 14 23  1  0
 15 23  1  0
 16 23  1  0
 19 24  1  0
M  END
> <Source_Id>
D06273

> <Synonyms>
Imidafenacin (JAN/INN)
 Uritos (TN)
 Staybla (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imidafenacin (JAN/INN)

> <Canonical_Smiles>
Cc1nccn1CCC(C(=N)O)(c2ccccc2)c3ccccc3

> <MMDid>
34789

> <Molecular_Formula>
C20H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.168462

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 15  2  0
  1 18  1  0
  2 18  1  0
 10 19  2  0
 11 19  1  0
 17 19  1  0
 20 12  1  1
 21 14  1  1
 20 21  1  0
 16 22  1  0
 20 22  1  0
 16 23  1  0
 21 23  1  0
 13 24  1  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  1
 23 29  1  1
 24 30  2  0
 17 31  1  0
 25 31  1  0
 18 32  1  0
 24 32  1  0
M  END
> <Source_Id>
D06274

> <Synonyms>
Tafluprost (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tafluprost (JAN/INN)

> <Canonical_Smiles>
CC(C)OC(=O)CCC\C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\C(F)(F)OCc2ccccc2

> <MMDid>
34790

> <Molecular_Formula>
C25H34F2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.2374314

$$$$

  SciTegic01210910592D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
  2 25  1  0
  3 25  1  0
 26 20  1  1
 22 26  1  0
 23 26  1  0
 19 27  1  0
 25 28  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 28 34  1  1
 33 35  2  0
 24 36  2  0
 29 36  1  0
 30 37  1  0
 33 37  1  0
 31 38  2  0
 33 38  1  0
 22 39  1  0
 24 39  1  0
 30 39  1  0
 27 40  2  0
 31 41  1  0
 32 42  2  0
 21 43  1  0
 32 43  1  0
 23 44  1  0
 27 44  1  0
M  END
> <Source_Id>
D06275

> <Synonyms>
Valomaciclovir stearate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valomaciclovir stearate (USAN)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CCOC(=O)[C@H](N)C(C)C)Cn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
34791

> <Molecular_Formula>
C33H58N6O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.446869

$$$$

  SciTegic01210910592D

 86 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 26  1  0
 26 27  2  0
 27 28  1  0
  2 34  1  0
  3 34  1  0
 29 34  1  0
  4 35  1  0
  5 35  1  0
 30 35  1  0
  6 36  1  0
  7 36  1  0
 31 36  1  0
  8 37  1  0
  9 37  1  0
 32 37  1  0
 10 38  1  0
 11 38  1  0
 12 39  1  0
 13 39  1  0
 14 40  1  0
 15 40  1  0
 41 16  1  1
 28 41  1  0
 42 17  1  1
 43 18  1  1
 44 29  1  1
 45 30  1  1
 46 31  1  1
 47 32  1  1
 33 48  1  0
 49 38  1  1
 50 39  1  1
 51 40  1  1
 41 53  1  0
 52 53  1  1
 42 54  1  0
 45 55  1  0
 44 56  1  0
 52 57  1  0
 43 58  1  0
 46 59  1  0
 47 60  1  0
 49 61  1  0
 50 62  1  0
 51 63  1  0
 42 64  1  0
 55 64  2  0
 43 65  1  0
 54 65  2  0
 50 66  1  0
 56 66  2  0
 49 67  1  0
 57 67  2  0
 19 68  1  0
 33 68  1  0
 61 68  1  0
 20 69  1  0
 44 69  1  0
 48 69  1  0
 21 70  1  0
 45 70  1  0
 62 70  1  0
 22 71  1  0
 46 71  1  0
 58 71  1  0
 23 72  1  0
 47 72  1  0
 59 72  1  0
 24 73  1  0
 51 73  1  0
 60 73  1  0
 25 74  1  0
 52 74  1  0
 63 74  1  0
 48 75  2  0
 53 76  2  0
 54 77  1  0
 55 78  1  0
 56 79  1  0
 57 80  1  0
 58 81  2  0
 59 82  2  0
 60 83  2  0
 61 84  2  0
 62 85  2  0
 63 86  2  0
M  END
> <Source_Id>
D06277

> <Synonyms>
Valspodar (USAN/INN)
 Amdray (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valspodar (USAN/INN)

> <Canonical_Smiles>
C\C=C\C[C@H](C)C(=O)[C@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@H](N=C(O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)
[C@H](N=C1O)C(C)C)C(C)C

> <MMDid>
34792

> <Molecular_Formula>
C63H111N11O12

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1213.841369

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  5  8  1  0
  9  6  1  1
  8  9  1  0
  3 10  1  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 10 15  2  0
 12 16  1  1
 10 17  1  0
 14 17  2  0
  4 18  1  0
 11 18  1  1
 14 18  1  0
  6 19  1  0
 13 20  2  0
 14 21  1  0
  9 22  1  0
 11 22  1  0
  8 23  1  1
 13 23  1  0
M  END
> <Source_Id>
D06278

> <Synonyms>
Valtorcitabine dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Valtorcitabine dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.CC(C)[C@@H](N)C(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=CC(=N)N=C2O

> <MMDid>
34793

> <Molecular_Formula>
C14H24Cl2N4O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.11237642

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
 15 23  2  0
 16 23  1  0
 22 23  1  0
 11 24  2  0
 12 24  1  0
 17 25  2  0
 18 25  1  0
 24 25  1  0
 26 13  1  1
 21 27  1  0
 21 28  1  0
 26 28  1  0
 14 29  1  0
 26 30  1  0
 27 30  1  0
 19 31  1  0
 20 31  1  0
 30 31  1  1
 27 32  1  1
 29 33  2  0
 29 34  1  0
 22 35  1  0
 28 35  1  1
M  END
> <Source_Id>
D06280

> <Synonyms>
Vapiprost hydrochloride (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vapiprost hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.O[C@@H]1C[C@@H](OCc2ccc(cc2)c3ccccc3)[C@@H](CC\C=C/CCC(=O)O)[C@@H]1N4CCCCC4

> <MMDid>
34794

> <Molecular_Formula>
C30H40ClNO4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.26458671

$$$$

  SciTegic01210910592D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  8  2  0
  7  9  2  0
 10 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 19 21  1  0
 20 22  2  0
 11 23  1  0
  1 32  1  0
  2 32  1  0
 12 33  2  0
 13 33  1  0
 24 33  1  0
 19 34  2  0
 20 34  1  0
 25 34  1  0
 14 35  2  0
 26 35  1  0
 27 36  1  0
 29 36  2  0
 26 37  2  0
 28 37  1  0
 21 38  2  0
 22 38  1  0
 15 39  2  0
 36 39  1  0
 24 40  1  0
 16 41  2  0
 35 41  1  0
 17 42  2  0
 39 42  1  0
 18 43  1  0
 28 44  1  0
 25 45  1  0
 27 46  1  0
 30 47  1  0
 31 48  1  0
 32 49  1  0
 44 50  1  0
 40 51  1  0
 43 52  1  0
 45 53  1  0
 46 54  1  0
 48 55  1  0
 47 56  1  0
 49 57  1  0
 23 58  1  0
 40 59  1  0
 50 60  2  0
 29 61  1  0
 42 61  1  0
 37 62  1  0
 41 62  1  0
 43 63  1  0
 54 63  2  0
 44 64  1  0
 55 64  2  0
 45 65  1  0
 56 65  2  0
 46 66  1  0
 53 66  2  0
 47 67  1  0
 51 67  2  0
 48 68  1  0
 57 68  2  0
 49 69  1  0
 52 69  2  0
 38 70  1  0
 50 71  1  0
 51 72  1  0
 52 73  1  0
 53 74  1  0
 54 75  1  0
 55 76  1  0
 56 77  1  0
 57 78  1  0
 30 79  1  0
 31 80  1  0
 79 80  1  0
M  END
> <Source_Id>
D06281

> <Synonyms>
Vapreotide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vapreotide (USAN/INN)

> <Canonical_Smiles>
CC(C)C1N=C(O)C(CCCCN)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4ccc(O)cc4)N=C(O)C(CSSCC(N=C1O)C(=NC(Cc5cc6ccccc6[nH]5)C(=N)O)O)N=C(O)C(N)Cc7ccccc7

> <MMDid>
34795

> <Molecular_Formula>
C57H70N12O9S2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
12

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1130.483015

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  1  0
  6  8  1  0
  3  9  1  0
  7  9  1  0
  4 10  2  0
  8 10  1  0
  5 11  2  0
  9 11  1  0
 10 11  1  0
  4 12  1  0
  5 13  1  0
 12 13  2  0
  6 14  1  0
  7 14  1  0
  1 15  2  0
 12 15  1  0
  2 16  2  0
 13 16  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
D06282

> <Synonyms>
Varenicline tartrate (USAN)
 Chantix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Varenicline tartrate (USAN)

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.C1NCC2CC1c3cc4nccnc4cc23

> <MMDid>
34796

> <Molecular_Formula>
C17H19N3O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.127387

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
  2 14  1  0
  9 15  1  0
 10 16  2  0
 12 17  1  0
 15 18  2  0
 16 18  1  0
 14 19  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  1  0
 14 23  1  0
 15 23  1  0
 17 24  2  0
 17 25  1  0
 20 26  2  0
 21 27  2  0
 12 28  1  0
 16 28  1  0
M  CHG  2  25  -1  29   1
M  END
> <Source_Id>
D06283

> <Synonyms>
Varespladib sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Varespladib sodium (USAN)

> <Canonical_Smiles>
[Na+].CCc1c(C(=O)C(=O)N)c2c(OCC(=O)[O-])cccc2n1Cc3ccccc3

> <MMDid>
34797

> <Molecular_Formula>
C21H19N2NaO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.119168

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 13 19  1  0
 17 19  1  0
 18 20  1  0
 15 21  1  0
 11 22  2  0
 12 22  1  0
 16 23  1  0
 20 23  1  0
 19 24  2  0
 20 25  2  0
 24 25  1  0
M  END
> <Source_Id>
D06285
DB04879

> <Synonyms>
Vatalanib (USAN/INN)
Vatalanib

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Vatalanib (USAN/INN)

> <Canonical_Smiles>
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1

> <MMDid>
34798

> <Molecular_Formula>
C20H15ClN4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.09852371

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  6 10  1  0
  7 11  1  0
 10 12  2  0
 11 12  1  0
  8 13  1  0
 12 13  1  0
 13 14  2  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
D06288

> <Synonyms>
Velnacrine maleate (USAN)
 Mentane (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Velnacrine maleate (USAN)

> <Canonical_Smiles>
OC1CCCC2=C1C(=N)c3ccccc3N2.OC(=O)\C=C/C(=O)O

> <MMDid>
34799

> <Molecular_Formula>
C17H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.121573

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
  1 14  1  0
  4 15  2  0
  5 15  1  0
  8 15  1  0
  9 16  1  0
 12 16  2  0
  6 17  2  0
  7 17  1  0
 13 18  2  0
 14 18  1  0
 16 18  1  0
 12 19  1  0
 13 20  1  0
 19 20  2  0
 17 21  1  0
 10 22  1  0
 11 22  1  0
 14 22  1  0
  2 23  1  0
 19 23  1  0
  3 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D06289

> <Synonyms>
Veradoline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Veradoline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1cc2CCN(CCc3ccc(N)cc3)C(C)c2cc1OC

> <MMDid>
34800

> <Molecular_Formula>
C20H28Cl2N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.15278342

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  3 15  2  0
  4 15  1  0
  7 15  1  0
  8 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  2  0
 16 17  1  0
  5 18  2  0
  6 18  1  0
 13 19  1  0
 14 20  1  0
 19 20  2  0
 18 21  1  0
 10 22  1  0
 11 22  1  0
 12 22  1  0
  1 23  1  0
 19 23  1  0
  2 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D06290

> <Synonyms>
Verilopam hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Verilopam hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1cc2CCN(CCc3ccc(N)cc3)CCc2cc1OC

> <MMDid>
34801

> <Molecular_Formula>
C20H28Cl2N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.15278342

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  7  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
  8 13  2  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
  4 15  1  0
 11 15  1  0
 12 15  1  0
  6 16  1  0
 10 16  1  0
 12 16  1  0
 11 17  2  0
 12 18  2  0
M  END
> <Source_Id>
D06291

> <Synonyms>
Verofylline (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Verofylline (USAN/INN)

> <Canonical_Smiles>
CCC(C)CN1C(=O)N(C)C(=O)c2nc(C)[nH]c12

> <MMDid>
34802

> <Molecular_Formula>
C12H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.142976

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
  3 21  1  0
 16 21  2  0
  4 22  1  0
 17 22  2  0
  5 23  1  0
  6 23  1  0
 13 23  1  0
  7 24  1  0
 11 24  1  0
 14 24  1  0
  8 25  1  0
 12 25  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
 20 32  2  0
 20 33  1  0
  1 34  1  0
  9 34  1  0
  2 35  1  0
 10 35  1  0
M  END
> <Source_Id>
D06292

> <Synonyms>
Versetamide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Versetamide (USAN/INN)

> <Canonical_Smiles>
COCCN=C(O)CN(CCN(CCN(CC(=O)O)CC(=NCCOC)O)CC(=O)O)CC(=O)O

> <MMDid>
34803

> <Molecular_Formula>
C20H37N5O10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.254045

$$$$

  SciTegic01210910592D

 42 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Pt  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 38  1  0
 37 39  1  1
 38 40  1  1
M  CHG  3  16  -1  32  -1  42   2
M  END
> <Source_Id>
D06294

> <Synonyms>
Miriplatin hydrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Miriplatin hydrate (JAN)

> <Canonical_Smiles>
O.[Pt+2].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].N[C@H]1CCCC[C@@H]1N

> <MMDid>
34804

> <Molecular_Formula>
C34H70N2O5Pt

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.488403

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  6  8  1  0
  5 10  1  0
  9 11  1  0
  9 12  1  0
  9 13  1  0
  7 14  1  0
  8 15  2  0
  1 18  1  0
  8 18  1  0
  9 19  1  0
 14 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D06295

> <Synonyms>
Amidoflumet (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amidoflumet (JAN)

> <Canonical_Smiles>
COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F

> <MMDid>
34805

> <Molecular_Formula>
C9H7ClF3NO4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.97364231

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  7  9  1  0
 10  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Source_Id>
D06296

> <Synonyms>
Arundic acid (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arundic acid (JAN/INN)

> <Canonical_Smiles>
CCCCCC[C@H](CCC)C(=O)O

> <MMDid>
34806

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210910592D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 19  1  1  1
 16 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  2  0
  7 22  1  0
  8 23  2  0
  9 23  1  0
 24 17  1  1
 22 24  1  0
 20 25  2  0
 21 25  1  0
 25 26  1  0
  4 27  1  0
 10 27  1  0
 11 27  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 18 32  2  0
 20 32  1  0
 18 33  1  0
 21 33  2  0
 12 34  1  0
 13 34  1  0
 26 34  1  0
 14 35  1  0
 16 35  1  0
 27 35  1  0
 15 36  1  0
 19 36  1  0
 24 36  1  0
 26 37  2  0
  5 38  1  0
 17 38  1  0
 39 40  2  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 42 46  1  0
M  END
> <Source_Id>
D06297

> <Synonyms>
Vicriviroc maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vicriviroc maleate (USAN)

> <Canonical_Smiles>
COC[C@@H](N1CCN(C[C@H]1C)C2(C)CCN(CC2)C(=O)c3c(C)ncnc3C)c4ccc(cc4)C(F)(F)F.OC(=O)\C=C/C(=O)O

> <MMDid>
34807

> <Molecular_Formula>
C32H42F3N5O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.3087196

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  1 16  1  0
  6 17  1  1
  7 18  1  1
  4 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D06298

> <Synonyms>
Vidarabine (JAN)
 Vidarabine anhydrous
 ARA-A
 Armes (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vidarabine (JAN)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O

> <MMDid>
34808

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 21  1  0
  4 22  1  0
 10 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source_Id>
D06299

> <Synonyms>
Vidarabine phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vidarabine phosphate (USAN)

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O

> <MMDid>
34809

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 21  1  0
  4 22  1  0
 10 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  CHG  4  18  -1  19  -1  24   1  25   1
M  END
> <Source_Id>
D06300

> <Synonyms>
Vidarabine sodium phosphate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vidarabine sodium phosphate (USAN)

> <Canonical_Smiles>
[Na+].[Na+].Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]3O

> <MMDid>
34810

> <Molecular_Formula>
C10H12N5Na2O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.026977

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  2 15  1  0
  9 16  1  0
 10 17  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
M  END
> <Source_Id>
D06303

> <Synonyms>
Vincofos (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vincofos (USAN/INN)

> <Canonical_Smiles>
CCCCCCCCOP(=O)(OC)OC=C(Cl)Cl

> <MMDid>
34811

> <Molecular_Formula>
C11H21Cl2O4P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.05545242

$$$$

  SciTegic01210910592D

 55 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
 10 14  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 25 21  1  1
 22 25  1  0
 23 25  1  0
 11 26  2  0
 13 27  1  0
 26 27  1  0
 19 28  2  0
 19 29  1  0
 12 30  2  0
 26 30  1  0
 20 31  2  0
 28 31  1  0
 20 32  1  0
 29 32  2  0
 27 33  2  0
  6 39  1  0
 21 39  1  0
 24 39  1  0
 40  7  1  1
 14 40  1  0
 34 40  1  0
 36 40  1  0
 41 15  1  1
 28 41  1  0
 34 41  1  0
 35 41  1  0
 22 42  1  0
 42 29  1  1
 33 42  1  0
 38 42  1  0
 35 43  1  0
 36 43  1  0
 37 43  1  0
 37 44  2  0
 30 45  1  0
 33 45  1  0
  3 46  1  0
 31 46  1  0
 35 46  1  1
 17 47  1  0
 23 47  1  0
 24 47  1  0
 16 48  1  0
 18 48  1  0
 34 48  1  1
 36 49  1  1
 37 50  1  0
 38 51  2  0
 39 52  1  1
 43 53  1  1
  4 54  1  0
 32 54  1  0
  5 55  1  0
 38 55  1  0
M  END
> <Source_Id>
D06304

> <Synonyms>
Vindesine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vindesine (USAN/INN)

> <Canonical_Smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=N)O)C1

> <MMDid>
34812

> <Molecular_Formula>
C43H55N5O7

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.41015

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
 11 15  2  0
 11 17  1  0
 14 18  1  0
 16 19  1  0
  3 27  1  0
 28  7  1  1
 20 28  1  0
 24 28  1  0
 29 20  1  1
 23 29  1  0
 25 29  1  0
 12 30  2  0
 14 31  1  0
 30 31  1  0
 21 32  2  0
 21 33  1  0
 13 34  2  0
 30 34  1  0
 22 35  2  0
 32 35  1  0
 22 36  1  0
 33 36  2  0
 31 37  2  0
 43  8  1  1
 15 43  1  0
 38 43  1  0
 40 43  1  0
 44 16  1  1
 32 44  1  0
 38 44  1  0
 39 44  1  0
 23 45  1  0
 45 33  1  1
 37 45  1  0
 41 45  1  0
 39 46  1  0
 40 46  1  0
 42 46  1  0
 34 47  1  0
 37 47  1  0
 18 48  1  0
 24 48  1  0
 25 48  1  0
 17 49  1  0
 19 49  1  0
 38 49  1  1
 26 50  1  0
 35 50  1  0
 39 50  1  1
 26 51  2  0
 27 52  2  0
 41 53  2  0
 42 54  2  0
 46 55  1  1
  4 56  1  0
 36 56  1  0
  5 57  1  0
 41 57  1  0
  6 58  1  0
 42 58  1  0
 27 59  1  0
 40 59  1  1
 60 64  1  0
 61 64  1  0
 62 64  2  0
 63 64  2  0
M  END
> <Source_Id>
D06305

> <Synonyms>
Vinepidine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinepidine sulfate (USAN)

> <Canonical_Smiles>
CC[C@@H]1C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@](O)([C@@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC)C1.OS(=O)(=O)O

> <MMDid>
34813

> <Molecular_Formula>
C46H58N4O13S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.372112

$$$$

  SciTegic01210910592D

123140  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  8  1  0
  2  9  1  0
 10 11  2  0
 10 13  1  0
 11 14  1  0
 12 16  2  0
 12 18  1  0
 15 19  1  0
 17 20  1  0
  3 26  1  0
 27 23  1  1
 24 27  1  0
 13 28  2  0
 15 29  1  0
 28 29  1  0
 21 30  2  0
 21 31  1  0
 14 32  2  0
 28 32  1  0
 22 33  2  0
 30 33  1  0
 22 34  1  0
 31 34  2  0
 29 35  2  0
 27 36  1  0
 42  8  1  1
 16 42  1  0
 37 42  1  0
 39 42  1  0
 43  9  1  1
 25 43  1  0
 36 43  1  0
 44 17  1  1
 30 44  1  0
 37 44  1  0
 38 44  1  0
 23 45  1  0
 45 31  1  1
 35 45  1  0
 40 45  1  0
 38 46  1  0
 39 46  1  0
 41 46  1  0
 32 47  1  0
 35 47  1  0
  4 48  1  0
 33 48  1  0
 38 48  1  1
 19 49  1  0
 24 49  1  0
 25 49  1  0
 18 50  1  0
 20 50  1  0
 37 50  1  1
 26 51  2  0
 40 52  2  0
 41 53  2  0
 46 54  1  1
  5 55  1  0
 34 55  1  0
  6 56  1  0
 40 56  1  0
  7 57  1  0
 41 57  1  0
 26 58  1  0
 39 58  1  1
 36 59  1  1
 43 59  1  0
 60 67  1  0
 61 68  1  0
 69 70  2  0
 69 72  1  0
 70 73  1  0
 71 75  2  0
 71 77  1  0
 74 78  1  0
 76 79  1  0
 62 85  1  0
 86 82  1  1
 83 86  1  0
 72 87  2  0
 74 88  1  0
 87 88  1  0
 80 89  2  0
 80 90  1  0
 73 91  2  0
 87 91  1  0
 81 92  2  0
 89 92  1  0
 81 93  1  0
 90 93  2  0
 88 94  2  0
 86 95  1  0
101 67  1  1
 75101  1  0
 96101  1  0
 98101  1  0
102 68  1  1
 84102  1  0
 95102  1  0
103 76  1  1
 89103  1  0
 96103  1  0
 97103  1  0
 82104  1  0
104 90  1  1
 94104  1  0
 99104  1  0
 97105  1  0
 98105  1  0
100105  1  0
 91106  1  0
 94106  1  0
 63107  1  0
 92107  1  0
 97107  1  1
 78108  1  0
 83108  1  0
 84108  1  0
 77109  1  0
 79109  1  0
 96109  1  1
 85110  2  0
 99111  2  0
100112  2  0
105113  1  1
 64114  1  0
 93114  1  0
 65115  1  0
 99115  1  0
 66116  1  0
100116  1  0
 85117  1  0
 98117  1  1
 95118  1  1
102118  1  0
119123  1  0
120123  1  0
121123  2  0
122123  2  0
M  END
> <Source_Id>
D06307

> <Synonyms>
Vinleurosine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinleurosine sulfate (USAN)

> <Canonical_Smiles>
CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C[C@@H](C3)[C@@H]1O2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@@H]8[C@](O)([C@@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]78[C@@H]9%10)C(=O)OC.CC[C@]%11%12CN%13CCc%14c([nH]c%15ccccc%14%
15)[C@@](C[C@@H](C%13)[C@@H]%11O%12)(C(=O)OC)c%16cc%17c(cc%16OC)N(C)[C@@H]%18[C@](O)([C@@H](OC(=O)C)[C@]%19(CC)C=CCN%20CC[C@]%17%18[C@@H]%19%20)C(=O)OC.OS(=O)(=O)O

> <MMDid>
34814

> <Molecular_Formula>
C92H114N8O22S

> <H_Count>
114

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
92

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1714.776843

$$$$

  SciTegic01210910592D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  8  1  0
  2  9  1  0
 10 11  2  0
 10 13  1  0
 11 14  1  0
 12 16  2  0
 12 18  1  0
 15 19  1  0
 17 20  1  0
  3 27  1  0
 28 23  1  1
 24 28  1  0
 25 28  1  0
 13 29  2  0
 15 30  1  0
 29 30  1  0
 21 31  2  0
 21 32  1  0
 14 33  2  0
 29 33  1  0
 22 34  2  0
 31 34  1  0
 22 35  1  0
 32 35  2  0
 30 36  2  0
  8 42  1  0
 23 42  1  0
 26 42  1  0
 43  9  1  1
 16 43  1  0
 37 43  1  0
 39 43  1  0
 44 17  1  1
 31 44  1  0
 37 44  1  0
 38 44  1  0
 24 45  1  0
 45 32  1  1
 36 45  1  0
 40 45  1  0
 38 46  1  0
 39 46  1  0
 41 46  1  0
 33 47  1  0
 36 47  1  0
  4 48  1  0
 34 48  1  0
 38 48  1  1
 19 49  1  0
 25 49  1  0
 26 49  1  0
 18 50  1  0
 20 50  1  0
 37 50  1  1
 27 51  2  0
 40 52  2  0
 41 53  2  0
 42 54  1  1
 46 55  1  1
  5 56  1  0
 35 56  1  0
  6 57  1  0
 40 57  1  0
  7 58  1  0
 41 58  1  0
 27 59  1  0
 39 59  1  1
 60 64  1  0
 61 64  1  0
 62 64  2  0
 63 64  2  0
M  END
> <Source_Id>
D06308

> <Synonyms>
Vinrosidine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinrosidine sulfate (USAN)

> <Canonical_Smiles>
CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC)C1.OS(=O)(=O)O

> <MMDid>
34815

> <Molecular_Formula>
C46H60N4O13S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.387762

$$$$

  SciTegic01210910592D

 68 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  9 12  1  0
 10 13  1  0
 11 15  2  0
 11 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
  3 28  1  0
 29 24  1  1
 25 29  1  0
 26 29  1  0
 12 30  2  0
 14 31  1  0
 30 31  1  0
 22 32  2  0
 22 33  1  0
 13 34  2  0
 30 34  1  0
 23 35  2  0
 32 35  1  0
 23 36  1  0
 33 36  2  0
 31 37  2  0
  7 44  1  0
 24 44  1  0
 27 44  1  0
 45  8  1  1
 15 45  1  0
 38 45  1  0
 40 45  1  0
 46 16  1  1
 32 46  1  0
 38 46  1  0
 39 46  1  0
 25 47  1  0
 47 33  1  1
 37 47  1  0
 42 47  1  0
 39 48  1  0
 40 48  1  0
 41 48  1  0
 17 49  1  0
 34 50  1  0
 37 50  1  0
  4 51  1  0
 35 51  1  0
 39 51  1  1
 19 52  1  0
 26 52  1  0
 27 52  1  0
 18 53  1  0
 20 53  1  0
 38 53  1  1
 21 54  1  0
 41 54  1  0
 43 54  1  0
 28 55  2  0
 41 56  2  0
 42 57  2  0
 43 58  2  0
 44 59  1  1
  5 60  1  0
 36 60  1  0
  6 61  1  0
 42 61  1  0
 28 62  1  0
 40 62  1  1
 43 63  1  0
 48 63  1  1
 64 68  1  0
 65 68  1  0
 66 68  2  0
 67 68  2  0
M  END
> <Source_Id>
D06309

> <Synonyms>
Vinzolidine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinzolidine sulfate (USAN)

> <Canonical_Smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@]68CCN9CC=C[C@@](CC)([C@H](OC(=O)C)[C@@]7%10OC(=O)N(CCCl)C%10=O)[C@H]89)C1.OS(=O)(=O)O

> <MMDid>
34816

> <Molecular_Formula>
C48H60ClN5O13S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
981.35968871

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  4  6  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  9 12  1  0
 11 13  2  0
 10 14  1  0
  6 15  1  0
 11 16  1  0
 18 12  1  1
 19 13  1  1
 18 19  1  0
 17 20  1  0
 18 20  1  0
 17 21  1  0
 19 21  1  0
 14 22  1  0
  5 23  1  0
 15 23  1  0
 16 23  1  0
 20 24  2  0
 21 25  1  1
 22 26  2  0
 23 27  1  0
  3 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D06310

> <Synonyms>
Viprostol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Viprostol (USAN/INN)

> <Canonical_Smiles>
CCCCC(O)(C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1C\C=C/CCCC(=O)OC)C=C

> <MMDid>
34817

> <Molecular_Formula>
C23H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.256275

$$$$

  SciTegic01210910592D

 50 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 11  1  0
  2 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  2  0
  9 14  1  0
 10 15  1  0
 14 15  2  0
 12 16  1  0
 13 16  1  0
 17 18  2  0
 14 19  1  0
 17 19  1  0
 16 20  2  0
 15 21  1  0
 17 21  1  0
 20 22  1  0
 11 25  1  0
 21 25  1  0
 23 25  2  0
 24 25  2  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 33 34  2  0
 26 36  1  0
 27 36  1  0
 31 37  2  0
 32 37  1  0
 33 38  1  0
 35 38  2  0
 34 39  1  0
 35 40  1  0
 39 40  2  0
 37 41  1  0
 38 41  1  0
 42 43  2  0
 39 44  1  0
 42 44  1  0
 41 45  2  0
 40 46  1  0
 42 46  1  0
 45 47  1  0
 36 50  1  0
 46 50  1  0
 48 50  2  0
 49 50  2  0
M  END
> <Source_Id>
D06313

> <Synonyms>
Viroxime (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Viroxime (USAN)

> <Canonical_Smiles>
CC(C)S(=O)(=O)N1C(=N)Nc2ccc(cc12)\C(=N\O)\c3ccccc3.CC(C)S(=O)(=O)N4C(=N)Nc5ccc(cc45)\C(=N\O)\c6ccccc6

> <MMDid>
34818

> <Molecular_Formula>
C34H36N8O6S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.219924

$$$$

  SciTegic01210910592D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  2  0
  4  8  2  0
 14  1  1  1
  9 14  1  0
  6 15  1  0
 10 15  1  0
 16  9  1  1
 17 11  1  1
 16 17  1  0
 10 18  2  0
 11 19  1  0
 18 19  1  0
  5 20  2  0
 12 21  1  0
 20 22  1  0
 24  2  1  1
  7 24  1  0
 18 24  1  0
 25  3  1  1
 12 25  1  0
 16 25  1  0
 17 26  1  0
 21 26  1  0
 24 26  1  0
 14 27  1  0
 23 27  1  0
 25 27  1  0
 13 28  1  0
 19 29  1  1
 26 30  1  1
 15 31  2  0
 21 32  1  1
 22 33  2  0
 23 34  2  0
  8 35  1  0
 20 35  1  0
 22 36  1  0
 27 36  1  1
 13 37  1  0
 23 37  1  0
M  END
> <Source_Id>
D06315

> <Synonyms>
Fluticasone furoate (JAN/USAN/INN)
 Veramyst (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluticasone furoate (JAN/USAN/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)SCF

> <MMDid>
34819

> <Molecular_Formula>
C27H29F3O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.1636956

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  9 12  2  0
 10 12  1  0
  3 13  2  0
  9 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
 12 16  1  0
 16 17  1  0
 10 21  1  0
 17 21  1  0
 21 18  1  1
 13 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 17 27  2  0
 11 28  1  0
 19 28  1  0
 27 28  1  0
 14 29  1  0
 19 29  1  0
 20 29  1  0
 18 30  2  0
 19 31  2  0
 20 32  2  0
  1 33  1  0
 18 33  1  0
  2 34  1  0
 20 34  1  0
 11 35  1  0
 21 35  1  0
 15 36  1  0
 22 36  1  0
M  END
> <Source_Id>
D06316

> <Synonyms>
Indoxacarb (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indoxacarb (JAN)

> <Canonical_Smiles>
COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4

> <MMDid>
34820

> <Molecular_Formula>
C22H17ClF3N3O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.07071431

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
  5 11  1  0
  6 14  2  0
  7 14  1  0
 12 15  2  0
 13 15  1  0
  9 16  2  0
 12 16  1  0
  8 17  1  0
 10 18  2  0
 15 18  1  0
 19 14  1  1
 17 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  1  0
 19 25  1  0
 13 26  1  0
 17 26  1  1
 20 27  2  0
 27 28  1  0
 28 29  2  0
 16 30  1  0
 20 30  1  0
 29 30  1  0
  1 31  1  0
 18 31  1  0
M  END
> <Source_Id>
D06317

> <Synonyms>
Vofopitant dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vofopitant dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.COc1ccc(cc1CN[C@@H]2CCCN[C@@H]2c3ccccc3)n4nnnc4C(F)(F)F

> <MMDid>
34821

> <Molecular_Formula>
C21H25Cl2F3N6O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.14189902

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  1  0
 13  1  1  1
  7 14  1  0
  8 14  1  0
 12 14  1  0
  5 15  2  0
 11 15  1  0
  6 16  2  0
 15 16  1  0
 17 11  1  1
 13 17  1  0
 18  2  1  1
  9 18  1  0
 13 18  1  0
 16 18  1  0
 10 19  1  0
 12 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D06318

> <Synonyms>
Volazocine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Volazocine (USAN)

> <Canonical_Smiles>
C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CC4CC4

> <MMDid>
34822

> <Molecular_Formula>
C18H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.198699

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 15  2  0
 14 16  2  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
M  END
> <Source_Id>
D06320

> <Synonyms>
Vorinostat (USAN)
 Zolinza (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vorinostat (USAN)

> <Canonical_Smiles>
ON=C(O)CCCCCCC(=Nc1ccccc1)O

> <MMDid>
34823

> <Molecular_Formula>
C14H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.147393

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
  8 18  1  0
 10 18  1  0
 16 18  2  0
  4 19  2  0
  9 19  1  0
 11 20  2  0
 12 20  1  0
  5 21  2  0
 16 21  1  0
 19 21  1  0
  6 22  1  0
 17 22  2  0
 20 22  1  0
  7 23  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 14 28  1  0
 15 28  1  0
M  END
> <Source_Id>
D06327

> <Synonyms>
Xaliproden (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xaliproden (USAN)

> <Canonical_Smiles>
FC(F)(F)c1cccc(c1)C2=CCN(CCc3ccc4ccccc4c3)CC2

> <MMDid>
34824

> <Molecular_Formula>
C24H22F3N

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.1704336

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  1 13  2  0
  2 13  1  0
 11 14  1  0
 12 14  1  0
  3 15  2  0
  4 15  1  0
  5 17  1  0
 11 17  1  0
  6 18  1  0
 16 18  2  0
  7 19  1  0
  8 19  1  0
 16 19  1  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
  9 23  1  0
 10 23  1  0
 12 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D06328

> <Synonyms>
Xamoterol (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xamoterol (USAN)

> <Canonical_Smiles>
OC(CNCCN=C(O)N1CCOCC1)COc2ccc(O)cc2

> <MMDid>
34825

> <Molecular_Formula>
C16H25N3O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.179422

$$$$

  SciTegic01210910592D

 56 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  1 13  2  0
  2 13  1  0
 11 14  1  0
 12 14  1  0
  3 15  2  0
  4 15  1  0
  5 17  1  0
 11 17  1  0
  6 18  1  0
 16 18  2  0
  7 19  1  0
  8 19  1  0
 16 19  1  0
 13 20  1  0
 14 21  1  0
 16 22  1  0
  9 23  1  0
 10 23  1  0
 12 24  1  0
 15 24  1  0
 25 27  1  0
 26 28  2  0
 29 30  1  0
 31 33  1  0
 32 34  1  0
 25 37  2  0
 26 37  1  0
 35 38  1  0
 36 38  1  0
 27 39  2  0
 28 39  1  0
 29 41  1  0
 35 41  1  0
 30 42  1  0
 40 42  2  0
 31 43  1  0
 32 43  1  0
 40 43  1  0
 37 44  1  0
 38 45  1  0
 40 46  1  0
 33 47  1  0
 34 47  1  0
 36 48  1  0
 39 48  1  0
 49 50  2  0
 49 51  1  0
 50 52  1  0
 51 53  2  0
 51 54  1  0
 52 55  2  0
 52 56  1  0
M  END
> <Source_Id>
D06329

> <Synonyms>
Xamoterol fumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xamoterol fumarate (USAN)

> <Canonical_Smiles>
OC(CNCCN=C(O)N1CCOCC1)COc2ccc(O)cc2.OC(CNCCN=C(O)N3CCOCC3)COc4ccc(O)cc4.OC(=O)\C=C\C(=O)O

> <MMDid>
34826

> <Molecular_Formula>
C36H54N6O14

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.369804

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
  8 12  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
  2 17  1  0
  9 17  1  0
 11 17  1  0
 10 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 20 24  1  1
 21 25  1  1
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
M  END
> <Source_Id>
D06331

> <Synonyms>
Xanomeline tartrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xanomeline tartrate (USAN)

> <Canonical_Smiles>
CCCCCCOc1nsnc1C2=CCCN(C)C2.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
34827

> <Molecular_Formula>
C18H29N3O7S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.172623

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  5  2  0
  4  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  7 10  2  0
  4 11  1  0
  8 11  2  0
  7 12  1  0
  8 13  1  0
  5 14  1  0
 12 14  2  0
  6 15  1  0
 13 15  2  0
 12 16  1  0
 13 16  1  0
 10 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
  9 21  1  0
 11 21  1  0
 14 22  1  0
 15 22  1  0
M  CHG  2  20  -1  23   1
M  END
> <Source_Id>
D06332

> <Synonyms>
Xanoxate sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xanoxate sodium (USAN)

> <Canonical_Smiles>
[Na+].CC(C)Oc1ccc2Oc3ccc(cc3C(=O)c2c1)C(=O)[O-]

> <MMDid>
34828

> <Molecular_Formula>
C17H13NaO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.06607

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  8 14  2  0
 11 14  1  0
  1 15  1  0
  4 15  1  0
  6 15  1  0
  2 16  1  0
 11 16  1  0
 13 16  1  0
  3 17  1  0
 12 17  1  0
 13 17  1  0
  7 18  1  0
  8 18  1  0
 10 18  1  0
  5 19  1  0
  9 20  1  0
 12 21  2  0
 13 22  2  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 26 27  2  0
 27 28  1  0
 25 29  2  0
 26 29  1  0
 28 30  2  0
 28 31  1  0
M  END
> <Source_Id>
D06334

> <Synonyms>
Xanthinol niacinate (USAN)
 Xantinol nicotinate
 Complamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xanthinol niacinate (USAN)

> <Canonical_Smiles>
CN(CCO)CC(O)Cn1cnc2N(C)C(=O)N(C)C(=O)c12.OC(=O)c3cccnc3

> <MMDid>
34829

> <Molecular_Formula>
C19H26N6O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.191384

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  3  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
 13  3  1  1
 11 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 15 21  2  0
 14 22  1  0
 16 22  1  0
 15 23  1  0
 16 24  2  0
 17 25  2  0
  4 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D06335

> <Synonyms>
Xemilofiban hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xemilofiban hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCOC(=O)C[C@@H](N=C(O)CCC(=O)Nc1ccc(cc1)C(=N)N)C#C

> <MMDid>
34830

> <Molecular_Formula>
C18H23ClN4O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.14078371

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  4 12  2  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
M  END
> <Source_Id>
D06336

> <Synonyms>
Xenalipin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xenalipin (USAN)

> <Canonical_Smiles>
OC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F

> <MMDid>
34831

> <Molecular_Formula>
C14H9F3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.0554646

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  2 15  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
D06337

> <Synonyms>
Xenbucin (USAN)
 Lisol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xenbucin (USAN)

> <Canonical_Smiles>
CCC(C(=O)O)c1ccc(cc1)c2ccccc2

> <MMDid>
34832

> <Molecular_Formula>
C16H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.11503

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  1 10  1  0
  6 10  1  0
  2 11  1  0
  7 11  2  0
  8 12  1  0
 10 13  2  0
 11 13  1  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 14 16  2  0
  3 17  1  0
  9 17  1  0
 12 17  1  0
 14 18  1  0
M  END
> <Source_Id>
D06340

> <Synonyms>
Xilobam (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xilobam (USAN)

> <Canonical_Smiles>
CN1CCC/C/1=N\C(=Nc2c(C)cccc2C)O

> <MMDid>
34833

> <Molecular_Formula>
C14H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.152812

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  1  8  1  0
  4  8  1  0
  2  9  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 14 18  1  0
 15 18  2  0
 12 19  1  0
 15 20  1  0
 13 23  1  0
 17 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D06341

> <Synonyms>
Xipamide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xipamide (USAN)

> <Canonical_Smiles>
Cc1cccc(C)c1N=C(O)c2cc(c(Cl)cc2O)S(=O)(=O)N

> <MMDid>
34834

> <Molecular_Formula>
C15H15ClN2O4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.04410671

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  1 15  2  0
 10 15  1  0
 13 15  1  0
 16  2  1  1
 10 16  1  0
  4 17  1  0
  5 17  1  0
 14 17  1  0
  6 18  1  0
 11 18  1  0
  7 19  1  0
 12 19  2  0
 12 20  1  0
 18 20  2  0
 21 11  1  1
 22 16  1  1
 21 22  1  0
 23  8  1  1
 13 23  1  0
 20 23  1  0
 22 23  1  0
  9 24  1  0
 14 24  1  0
 21 24  1  0
 19 25  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  2  0
M  END
> <Source_Id>
D06342

> <Synonyms>
Xorphanol mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xorphanol mesylate (USAN)

> <Canonical_Smiles>
C[C@@H]1CC(=C)C[C@]23CCN(CC4CCC4)[C@@H](Cc5ccc(O)cc25)[C@@H]13.CS(=O)(=O)O

> <MMDid>
34835

> <Molecular_Formula>
C24H35NO4S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.22868

$$$$

  SciTegic01210910592D

 69 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  1 14  1  0
  6 14  1  0
 10 14  2  0
  2 15  1  0
 13 15  1  0
  7 16  2  0
 10 16  1  0
 11 16  1  0
  8 17  1  0
 12 17  2  0
  9 18  2  0
 12 18  1  0
 11 19  1  0
 19 20  2  0
 13 21  1  0
 19 21  1  0
  3 22  1  0
 17 22  1  0
 15 23  1  0
 18 23  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 24 37  1  0
 29 37  1  0
 33 37  2  0
 25 38  1  0
 36 38  1  0
 30 39  2  0
 33 39  1  0
 34 39  1  0
 31 40  1  0
 35 40  2  0
 32 41  2  0
 35 41  1  0
 34 42  1  0
 42 43  2  0
 36 44  1  0
 42 44  1  0
 26 45  1  0
 40 45  1  0
 38 46  1  0
 41 46  1  0
 48 50  1  0
 49 51  2  0
 47 52  1  0
 48 52  2  0
 49 52  1  0
 50 53  2  0
 51 53  1  0
 53 57  1  0
 54 57  1  0
 55 57  2  0
 56 57  2  0
 59 61  1  0
 60 62  2  0
 58 63  1  0
 59 63  2  0
 60 63  1  0
 61 64  2  0
 62 64  1  0
 64 68  1  0
 65 68  1  0
 66 68  2  0
 67 68  2  0
M  END
> <Source_Id>
D06343

> <Synonyms>
Xylamidine tosylate (USAN)
 Xylamidine tosylate hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xylamidine tosylate (USAN)

> <Canonical_Smiles>
O.COc1cccc(OC(C)CNC(=N)Cc2cccc(C)c2)c1.COc3cccc(OC(C)CNC(=N)Cc4cccc(C)c4)c3.Cc5ccc(cc5)S(=O)(=O)O.Cc6ccc(cc6)S(=O)(=O)O

> <MMDid>
34836

> <Molecular_Formula>
C52H66N4O11S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
986.416953

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  6 10  2  0
  9 11  2  0
 10 11  1  0
  7 13  1  0
 12 13  2  0
 11 14  1  0
 12 14  1  0
  8 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D06344

> <Synonyms>
Xylazine hydrochloride (USP)
 Rompun (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xylazine hydrochloride (USP)

> <Canonical_Smiles>
Cl.Cc1cccc(C)c1NC2=NCCCS2

> <MMDid>
34837

> <Molecular_Formula>
C12H17ClN2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.08009671

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2  9  1  0
  3  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
  8 13  1  0
  9 13  1  0
  7 14  1  0
 10 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 15 18  2  0
  4 19  1  0
  5 19  1  0
  8 19  1  0
 15 20  1  0
  1 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D06353

> <Synonyms>
Zacopride hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zacopride hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.COc1cc(N)c(Cl)cc1C(=NC2CN3CCC2CC3)O

> <MMDid>
34838

> <Molecular_Formula>
C15H23Cl2N3O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.11164742

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  4  5  2  0
  6  7  2  0
  3  8  2  0
  3  9  1  0
  1 10  1  0
  2 11  1  0
 12 14  1  0
 13 15  1  0
 16  4  1  1
 17  5  1  1
 16 17  1  0
 18  6  1  1
 16 18  1  0
 19  7  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 20 22  1  1
 21 23  1  1
  8 25  1  0
 24 25  2  0
  9 26  2  0
 24 26  1  0
 10 27  1  0
 12 27  1  0
 13 27  1  0
 14 28  1  0
 15 28  1  0
 24 28  1  0
 11 29  1  0
 22 29  1  0
 23 29  1  0
 22 30  2  0
 23 31  2  0
M  END
> <Source_Id>
D06354

> <Synonyms>
Zalospirone hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zalospirone hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCCCN5CCN(CC5)c6ncccn6

> <MMDid>
34839

> <Molecular_Formula>
C24H30ClN5O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.20880271

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  2 11  1  0
  4 11  2  0
  4 12  1  0
  5 12  1  0
  6 13  1  0
  8 13  2  0
  7 14  1  0
  8 14  1  0
  3 15  1  0
  8 15  1  0
M  END
> <Source_Id>
D06355

> <Synonyms>
Zaltidine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zaltidine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cc1ncc([nH]1)c2csc(NC(=N)N)n2

> <MMDid>
34840

> <Molecular_Formula>
C8H12Cl2N6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.02212042

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  3  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 13 15  1  0
 14 15  2  0
 16  6  1  1
 12 16  1  0
 17  7  1  1
 18  8  1  1
 17 18  1  0
 19  9  1  1
 17 19  1  0
 12 20  1  0
 15 20  1  0
 21  2  1  1
 13 21  1  0
 16 21  1  0
 18 21  1  0
 22  3  1  1
 10 22  1  0
 19 22  1  0
  5 23  1  0
 11 23  1  0
 22 23  1  0
 20 24  2  0
 14 25  1  0
 24 25  1  0
 23 26  1  1
  4 29  1  0
 25 29  1  0
 27 29  2  0
 28 29  2  0
M  END
> <Source_Id>
D06357

> <Synonyms>
Zanoterone (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zanoterone (USAN/INN)

> <Canonical_Smiles>
C[C@]12Cc3cn(nc3C[C@H]1CC[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)C#C)S(=O)(=O)C

> <MMDid>
34841

> <Molecular_Formula>
C23H32N2O3S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.213364

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6 11  2  0
 10 11  1  0
  6 12  1  0
  7 12  2  0
  8 13  1  0
  9 13  1  0
 14  4  1  1
  8 14  1  0
 15  5  1  1
  9 15  1  0
  7 16  1  0
 11 17  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
 18 21  2  0
  3 22  1  0
 14 22  1  0
 15 22  1  0
 18 23  1  0
 17 24  1  0
 19 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
M  END
> <Source_Id>
D06358

> <Synonyms>
Zatosetron maleate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zatosetron maleate (USAN)

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1CC(C2)N=C(O)c3cc(Cl)cc4CC(C)(C)Oc34.OC(=O)\C=C/C(=O)O

> <MMDid>
34842

> <Molecular_Formula>
C23H29ClN2O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.17141571

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
  1 16  1  0
  2 16  1  0
  6 16  1  0
  7 17  1  0
 14 17  1  0
  8 18  1  0
 10 18  1  0
  9 19  1  0
 15 19  2  0
 15 20  1  0
 17 20  2  0
 21 14  1  1
 22  3  1  1
 12 22  1  0
 20 22  1  0
 23  4  1  1
 11 23  1  0
 21 23  1  0
 22 23  1  0
  5 24  1  0
 13 24  1  0
 21 24  1  0
 18 25  2  0
 19 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
D06360

> <Synonyms>
Zenazocine mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zenazocine mesylate (USAN)

> <Canonical_Smiles>
CC(C)CCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C.CS(=O)(=O)O

> <MMDid>
34843

> <Molecular_Formula>
C24H39NO5S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.254895

$$$$

  SciTegic01210910592D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Pt  0  2
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
M  CHG  3   8  -1  10  -1  20   2
M  END
> <Source_Id>
D06361

> <Synonyms>
Zeniplatin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zeniplatin (USAN/INN)

> <Canonical_Smiles>
[Pt+2].NCC(CN)(CO)CO.[O-]C(=O)C1(CCC1)C(=O)[O-]

> <MMDid>
34844

> <Molecular_Formula>
C11H20N2O6Pt

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.092068

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 12  1  1  1
  6 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  1  0
  9 14  1  0
 10 15  1  0
 11 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  2  0
 17 18  1  0
 14 19  1  1
 15 20  1  0
 16 21  1  0
 18 22  2  0
 12 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D06362

> <Synonyms>
Zeranol (USAN/INN)
 alpha-Zeranol
 Ralabol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zeranol (USAN/INN)

> <Canonical_Smiles>
C[C@@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1

> <MMDid>
34845

> <Molecular_Formula>
C18H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.178025

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  2  0
  9 16  1  0
 15 16  1  0
  8 17  1  0
 16 17  2  0
 10 18  1  0
 12 19  1  0
 13 21  1  0
 20 22  2  0
 21 22  2  0
 11 23  1  0
 17 23  1  0
 19 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  2  0
  2 27  1  0
 14 27  1  0
M  CHG  2  20  -1  22   1
M  END
> <Source_Id>
D06364

> <Synonyms>
Zidometacin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zidometacin (USAN/INN)

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(cc3)N=[N+]=[N-]

> <MMDid>
34846

> <Molecular_Formula>
C19H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.117156

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  7  8  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D06365

> <Synonyms>
Zifrosilone (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zifrosilone (USAN)

> <Canonical_Smiles>
C[Si](C)(C)c1cccc(c1)C(=O)C(F)(F)F

> <MMDid>
34847

> <Molecular_Formula>
C11H13F3OSi

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.0687766

$$$$

  SciTegic01210910592D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
 19 20  1  0
 15 23  2  0
 16 23  1  0
 21 23  1  0
 17 24  2  0
 18 24  1  0
 22 24  1  0
 25 27  2  0
 26 28  2  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 27 35  1  0
 29 35  2  0
 31 35  1  0
 32 35  1  0
 28 36  1  0
 30 36  2  0
 33 36  1  0
 34 36  1  0
 19 37  1  0
 25 37  1  0
 20 38  1  0
 26 38  1  0
 21 39  1  0
 25 39  1  0
 22 40  1  0
 26 40  1  0
M  END
> <Source_Id>
D06366

> <Synonyms>
Zilantel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zilantel (USAN/INN)

> <Canonical_Smiles>
CCOP(=O)(OCC)\N=C(/SCCS\C(=N/P(=O)(OCC)OCC)\SCc1ccccc1)\SCc2ccccc2

> <MMDid>
34848

> <Molecular_Formula>
C26H38N2O6P2S4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.108796

$$$$

  SciTegic01210910592D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  2  0
  3 10  1  0
  9 11  1  0
  5 13  2  0
  6 13  1  0
  4 14  1  0
 12 14  2  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
 10 18  2  0
 12 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D06367

> <Synonyms>
Zimeldine hydrochloride (USAN)
 Zimeldine hydrochloride hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zimeldine hydrochloride (USAN)

> <Canonical_Smiles>
O.Cl.Cl.CN(C)C\C=C(\c1ccc(Br)cc1)/c2cccnc2

> <MMDid>
34849

> <Molecular_Formula>
C16H21BrCl2N2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.02143102

$$$$

  SciTegic01210910592D

 41 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Zn  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  3  20  -1  40  -1  41   2
M  END
> <Source_Id>
D06370

> <Synonyms>
Zinc stearate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc stearate (USP)

> <Canonical_Smiles>
[Zn+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
34850

> <Molecular_Formula>
C36H70O4Zn

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.4565566

$$$$

  SciTegic01210910592D

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  2
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  3   1  -1   2  -1   7   2
M  END
> <Source_Id>
D06371

> <Synonyms>
Zinc sulfate (USP)
 Zinc sulfate hydrate
 Zinc sulfate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc sulfate (USP)

> <Canonical_Smiles>
O.[Zn+2].[O-]S(=O)(=O)[O-]

> <MMDid>
34851

> <Molecular_Formula>
H2O5SZn

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.8914426

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  9  1  0
  7  9  2  0
  7 10  1  0
  9 11  1  0
  8 12  2  0
 11 13  2  0
 12 13  1  0
 10 14  2  0
  5 15  1  0
  6 15  1  0
 10 15  1  0
  8 16  1  0
 11 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D06372

> <Synonyms>
Zindotrine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zindotrine (USAN/INN)

> <Canonical_Smiles>
Cc1cc(nn2cnnc12)N3CCCCC3

> <MMDid>
34852

> <Molecular_Formula>
C11H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.132745

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  2 10  1  0
  3 11  2  0
  8 12  1  0
  4 13  2  0
 12 13  1  0
  5 14  2  0
 10 15  2  0
 11 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
  6 19  1  0
  9 19  2  0
 12 20  2  0
 15 21  1  0
 20 21  1  0
  7 22  1  0
  8 22  1  0
  9 22  1  0
 13 23  1  0
 14 23  1  0
M  END
> <Source_Id>
D06373

> <Synonyms>
Zinoconazole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinoconazole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Clc1ccc(s1)\C(=N/Nc2c(Cl)cccc2Cl)\Cn3ccnc3

> <MMDid>
34853

> <Molecular_Formula>
C15H12Cl4N4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.95367784

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  7 14  2  0
  8 14  1  0
 12 14  1  0
  9 15  1  0
 11 15  2  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 15 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 19 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  3 26  1  0
 21 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D06374

> <Synonyms>
Zinterol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinterol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(C)(Cc1ccccc1)NCC(O)c2ccc(O)c(NS(=O)(=O)C)c2

> <MMDid>
34854

> <Molecular_Formula>
C19H27ClN2O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13800671

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 11  1  0
  2 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  2  0
  9 14  1  0
 10 15  1  0
 14 15  2  0
 12 16  1  0
 13 16  1  0
 17 18  2  0
 14 19  1  0
 17 19  1  0
 16 20  2  0
 15 21  1  0
 17 21  1  0
 20 22  1  0
 11 25  1  0
 21 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
D06375

> <Synonyms>
Zinviroxime (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinviroxime (USAN)

> <Canonical_Smiles>
CC(C)S(=O)(=O)N1C(=N)Nc2ccc(cc12)\C(=N/O)\c3ccccc3

> <MMDid>
34855

> <Molecular_Formula>
C17H18N4O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.109962

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  1  0
  5  7  2  0
  9 10  1  0
  8 11  2  0
  4 13  2  0
  5 13  1  0
 12 13  1  0
  6 14  2  0
  7 14  1  0
  8 16  1  0
 15 16  2  0
  1 17  1  0
  2 17  1  0
  9 17  1  0
 10 18  1  0
 12 18  1  0
 15 18  1  0
  3 19  1  0
 14 19  1  0
 11 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D06376

> <Synonyms>
Zolamine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zolamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(CN(CCN(C)C)c2nccs2)cc1

> <MMDid>
34856

> <Molecular_Formula>
C15H22ClN3OS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.11721071

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
  8 17  1  0
 14 17  2  0
  9 18  2  0
  2 19  1  0
 12 19  1  0
 15 19  1  0
  3 20  1  0
 15 20  1  0
 18 20  1  0
 12 21  2  0
M  END
> <Source_Id>
D06377

> <Synonyms>
Zolazepam hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zolazepam hydrochloride (USP)

> <Canonical_Smiles>
Cl.CN1C(=O)CN=C(c2ccccc2F)c3c(C)nn(C)c13

> <MMDid>
34857

> <Molecular_Formula>
C15H16ClFN4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.09966691

$$$$

  SciTegic01210910592D

 22 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  5 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  CHG  4   9  -1  10  -1  17   1  18   1
M  END
> <Source_Id>
D06378

> <Synonyms>
Zoledronate disodium (USAN)
 Zoledronate disodium hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zoledronate disodium (USAN)

> <Canonical_Smiles>
O.O.O.O.[Na+].[Na+].OC(Cn1ccnc1)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
34858

> <Molecular_Formula>
C5H16N2Na2O11P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.002477

$$$$

  SciTegic01210910592D

 97 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  5 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 17 18  2  0
 19 21  1  0
 17 22  1  0
 20 22  2  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 21 31  1  0
 25 31  1  0
 26 31  1  0
 27 31  2  0
 21 32  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 33 34  2  0
 35 37  1  0
 33 38  1  0
 36 38  2  0
 34 39  1  0
 35 39  1  0
 36 39  1  0
 37 40  1  0
 37 47  1  0
 41 47  1  0
 42 47  1  0
 43 47  2  0
 37 48  1  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 49 50  2  0
 51 53  1  0
 49 54  1  0
 52 54  2  0
 50 55  1  0
 51 55  1  0
 52 55  1  0
 53 56  1  0
 53 63  1  0
 57 63  1  0
 58 63  1  0
 59 63  2  0
 53 64  1  0
 60 64  1  0
 61 64  1  0
 62 64  2  0
 65 66  2  0
 67 69  1  0
 65 70  1  0
 68 70  2  0
 66 71  1  0
 67 71  1  0
 68 71  1  0
 69 72  1  0
 69 79  1  0
 73 79  1  0
 74 79  1  0
 75 79  2  0
 69 80  1  0
 76 80  1  0
 77 80  1  0
 78 80  2  0
M  CHG  8   9  -1  10  -1  12  -1  13  -1  25  -1  26  -1  28  -1  29  -1
M  CHG  8  41  -1  42  -1  44  -1  45  -1  57  -1  58  -1  60  -1  81   1
M  CHG  8  82   1  83   1  84   1  85   1  86   1  87   1  88   1  89   1
M  CHG  6  90   1  91   1  92   1  93   1  94   1  95   1
M  END
> <Source_Id>
D06379

> <Synonyms>
Zoledronate trisodium (USAN)
 Zoledronate trisodium hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zoledronate trisodium (USAN)

> <Canonical_Smiles>
O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O.OC(Cn2ccnc2)(P(=O)(O)[O-])P(=O)([O-])[O-].OC(Cn3ccnc3)(P(=O)([O-])[O-])P(
=O)([O-])[O-].OC(Cn4ccnc4)(P(=O)([O-])[O-])P(=O)([O-])[O-].OC(Cn5ccnc5)(P(=O)([O-])[O-])P(=O)([O-])[O-]

> <MMDid>
34859

> <Molecular_Formula>
C25H39N10Na15O37P10

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
10

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
15

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
10

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1725.73194

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 17  1  0
  7 18  1  0
  8 18  1  0
  9 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D06380

> <Synonyms>
Zolertine hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zolertine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C(Cc1nn[nH]n1)N2CCN(CC2)c3ccccc3

> <MMDid>
34860

> <Molecular_Formula>
C13H19ClN6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.13597171

$$$$

  SciTegic01210910592D

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 14 15  1  0
 11 16  1  0
  2 17  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  2  0
M  CHG  2  19  -1  21   1
M  END
> <Source_Id>
D06382

> <Synonyms>
Zomepirac sodium (USAN)
 Zomepirac sodium dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zomepirac sodium (USAN)

> <Canonical_Smiles>
O.O.[Na+].Cc1cc(CC(=O)[O-])n(C)c1C(=O)c2ccc(Cl)cc2

> <MMDid>
34861

> <Molecular_Formula>
C15H17ClNNaO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.06929671

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1  9  1  0
  5 10  2  0
  6 11  2  0
 10 11  1  0
  9 12  1  0
 10 13  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
  7 16  1  0
 13 16  2  0
  8 17  1  0
 14 17  1  0
  9 18  2  0
  2 19  1  0
 14 19  1  0
 18 19  1  0
M  END
> <Source_Id>
D06383

> <Synonyms>
Zometapine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zometapine (USAN)

> <Canonical_Smiles>
Cc1nn(C)c2NCCN=C(c3ccccc3Cl)c12

> <MMDid>
34862

> <Molecular_Formula>
C14H15ClN4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.09852371

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  2  0
  1  8  1  0
  2  9  1  0
  6  9  2  0
  6 10  1  0
  3 11  1  0
 10 11  2  0
  8 12  1  0
 10 12  1  0
  9 13  1  0
  4 14  1  0
  7 14  2  0
 12 15  2  0
  5 16  1  0
  7 16  1  0
  8 16  1  0
 11 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D06384

> <Synonyms>
Zoniclezole hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zoniclezole hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(c1noc2ccc(Cl)cc12)n3ccnc3

> <MMDid>
34863

> <Molecular_Formula>
C12H11Cl2N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.02791742

$$$$

  SciTegic01210910592D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  7 11  1  0
 15  1  1  1
  2 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 12 20  1  0
 11 21  2  0
 14 22  1  0
 12 23  1  0
 18 24  2  0
 21 24  1  0
 19 25  1  0
 22 25  1  0
 26 27  2  0
 15 28  1  0
 20 28  1  0
 18 29  1  0
 26 29  1  0
 19 30  2  0
 26 30  1  0
 24 31  1  0
 27 31  1  0
 25 32  2  0
 27 32  1  0
 17 33  1  0
 13 34  1  0
 14 34  1  0
 16 34  1  0
 20 35  1  1
 16 36  2  0
 33 37  2  0
 36 37  1  0
 28 38  1  1
 29 39  2  0
 30 40  1  0
 31 41  2  0
 32 42  1  0
 33 43  1  0
 34 44  1  1
  3 45  1  0
 21 45  1  0
 15 46  1  0
 23 46  1  0
 22 47  1  1
 23 47  1  1
M  END
> <Source_Id>
D06386

> <Synonyms>
Zorubicin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zorubicin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\N=C(O)c6ccccc6)\C

> <MMDid>
34864

> <Molecular_Formula>
C34H36ClN3O10

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.20892471

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  2  0
  5 13  1  0
  6 14  1  0
 15 17  1  0
 16 18  1  0
 19 21  1  0
 20 21  1  0
  7 22  2  0
  8 23  2  0
  9 24  2  0
 22 24  1  0
 10 25  2  0
 23 25  1  0
 11 26  1  0
 12 27  1  0
 26 27  2  0
 13 28  2  0
 26 28  1  0
 29 22  1  1
 30 23  1  1
 29 30  1  0
 24 31  1  0
 25 31  1  0
 29 32  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 14 35  2  0
 27 35  1  0
 15 36  1  0
 16 36  1  0
 19 36  1  0
 17 37  1  0
 18 37  1  0
 31 37  1  1
 21 38  1  1
 20 39  1  0
 28 39  1  0
M  END
> <Source_Id>
D06387

> <Synonyms>
Zosuquidar trihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zosuquidar trihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.Cl.O[C@H](COc1cccc2ncccc12)CN3CCN(CC3)[C@H]4c5ccccc5[C@H]6[C@@H](c7ccccc47)C6(F)F

> <MMDid>
34865

> <Molecular_Formula>
C32H34Cl3F2N3O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.16846653

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
 10 11  2  0
  1 14  1  0
  2 14  1  0
  8 14  1  0
 10 15  1  0
 12 15  2  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 16 17  2  0
  9 18  1  0
 13 19  1  0
 18 19  2  0
 16 20  1  0
 18 21  1  0
  3 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D06388

> <Synonyms>
Zucapsaicin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zucapsaicin (USAN/INN)

> <Canonical_Smiles>
COc1cc(CN=C(O)CCCC\C=C/C(C)C)ccc1O

> <MMDid>
34866

> <Molecular_Formula>
C18H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.199094

$$$$

  SciTegic01210910592D

 19  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <Source_Id>
D06389

> <Synonyms>
Dibasic sodium phosphate (JP15)
 Sodium phosphate, dibasic, dodecahydrate
 Phosphoric acid, disodiumsalt, dodecahydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibasic sodium phosphate (JP15)

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].OP(=O)([O-])[O-]

> <MMDid>
34867

> <Molecular_Formula>
H25Na2O16P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.067567

$$$$

  SciTegic01210910592D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 20  2  1  1
 17 20  1  0
 19 20  1  0
 21  3  1  1
 16 21  1  0
  4 22  1  0
 23  5  1  1
 24  6  1  1
 25  7  1  1
 16 26  1  0
 27 15  1  1
 18 28  1  0
 26 29  1  0
 22 30  1  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 22 33  1  0
 23 34  1  0
 29 35  1  0
 36  8  1  1
 17 36  1  0
 33 36  1  0
 37  9  1  1
 18 37  1  0
 32 37  1  0
 38 10  1  1
 27 38  1  0
 31 38  1  0
 11 39  1  0
 12 39  1  0
 26 39  1  1
 13 40  1  0
 19 40  1  0
 24 40  1  0
 29 41  1  1
 31 42  1  1
 32 43  1  1
 34 44  2  0
 36 45  1  0
 38 46  1  0
 14 47  1  0
 37 47  1  0
 21 48  1  0
 35 48  1  0
 25 49  1  0
 28 49  1  0
 27 50  1  0
 34 50  1  0
 28 51  1  1
 30 51  1  1
 33 52  1  1
 35 52  1  1
M  END
> <Source_Id>
D06390

> <Synonyms>
Azithromycin (USP)
 AZM
 Zmax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azithromycin (USP)

> <Canonical_Smiles>
O.CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
34868

> <Molecular_Formula>
C38H74N2O13

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.519093

$$$$

  SciTegic01210910592D

 12  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  2  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
 10 11  2  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source_Id>
D06391

> <Synonyms>
Monobasic calcium phosphate monohydrate (JP15)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Monobasic calcium phosphate monohydrate (JP15)

> <Canonical_Smiles>
O.[Ca+2].OP(=O)(O)O.OP(=O)([O-])[O-]

> <MMDid>
34869

> <Molecular_Formula>
CaH6O9P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.9113002

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  7  4  1  1
  6  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
 10  3  1  1
  5 10  1  0
  8 10  1  0
  9 10  1  0
  8 11  2  0
M  END
> <Source_Id>
D06392

> <Synonyms>
d-Camphor (JP15)
 d-Camphor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
d-Camphor (JP15)

> <Canonical_Smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <MMDid>
34870

> <Molecular_Formula>
C10H16O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.120115

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  5  6  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
  5 14  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
 12 16  1  0
  7 19  1  0
 10 19  1  0
  2 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
D06394

> <Synonyms>
Dabuzalgron hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dabuzalgron hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cc1c(NS(=O)(=O)C)c(Cl)ccc1OCC2=NCCN2

> <MMDid>
34871

> <Molecular_Formula>
C12H17Cl2N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.03676842

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5 10  1  0
  8 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  9 15  2  0
  6 18  1  0
 16 18  1  0
  9 19  1  0
 18 19  2  0
  8 20  1  0
 17 21  1  0
 20 21  1  0
  7 22  2  0
 19 22  1  0
 16 23  1  0
 24 10  1  1
 11 24  1  0
 17 24  1  0
  1 25  1  0
 20 25  1  1
 23 25  1  0
 12 26  1  0
 13 26  1  0
 21 26  1  1
 23 27  2  0
 15 28  1  0
 22 28  1  0
 14 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D06395

> <Synonyms>
Enadoline hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enadoline hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4cccc5occc45

> <MMDid>
34872

> <Molecular_Formula>
C24H33ClN2O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.21797071

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  5  1  0
  4  6  1  0
  3 10  1  0
  9 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  2  0
 12 13  1  0
  4 14  1  0
 10 14  1  0
  8 15  1  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 16 19  2  0
  5 20  1  0
  6 20  1  0
  9 20  1  0
 16 21  1  0
  1 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D06396

> <Synonyms>
Renzapride (INN)
 Zelnorm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Renzapride (INN)

> <Canonical_Smiles>
COc1cc(N)c(Cl)cc1C(=NC2CCN3CCCC2C3)O

> <MMDid>
34873

> <Molecular_Formula>
C16H22ClN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.14005471

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  5 17  2  0
 15 17  1  0
 18  8  1  1
 17 18  1  0
 19  4  1  1
 18 19  1  0
 20  6  1  1
 19 20  1  0
  7 21  1  0
 23  1  1  1
  9 23  1  0
 20 23  1  0
 21 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 22 26  1  0
 22 27  2  0
 16 31  1  0
 22 31  1  0
 21 32  1  1
 28 33  1  0
 29 33  1  0
 30 33  2  0
 32 33  1  0
M  CHG  4  28  -1  29  -1  34   1  35   1
M  END
> <Source_Id>
D06397

> <Synonyms>
Estramustine phosphate sodium hydrate (JAN)
 Estramustine phosphate sodium monohydrate
 Estracyt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Estramustine phosphate sodium hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].[Na+].C[C@]12CC[C@@H]3[C@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@H]1CC[C@H]2OP(=O)([O-])[O-]

> <MMDid>
34874

> <Molecular_Formula>
C23H32Cl2NNa2O7P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.10888642

$$$$

  SciTegic01210910592D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  8 10  1  0
  4 11  2  0
  8 11  1  0
  6 12  1  0
  9 12  2  0
  7 13  1  0
  5 14  2  0
 11 14  1  0
  9 15  1  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 16 19  2  0
 10 20  1  0
 14 20  1  0
 19 20  1  0
 16 21  1  0
 15 24  1  0
 18 24  1  0
 22 24  2  0
 23 24  2  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 30 31  2  0
 25 34  1  0
 32 34  1  0
 28 35  2  0
 32 35  1  0
 30 36  1  0
 33 36  2  0
 31 37  1  0
 29 38  2  0
 35 38  1  0
 33 39  1  0
 37 39  2  0
 36 40  1  0
 37 41  1  0
 40 43  2  0
 34 44  1  0
 38 44  1  0
 43 44  1  0
 40 45  1  0
 39 48  1  0
 42 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
D06401

> <Synonyms>
Indapamide (JAN)
 Indapamide hydrate
 Tenaxil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indapamide (JAN)

> <Canonical_Smiles>
O.CC1Cc2ccccc2N1N=C(O)c3ccc(Cl)c(c3)S(=O)(=O)N.CC4Cc5ccccc5N4N=C(O)c6ccc(Cl)c(c6)S(=O)(=O)N

> <MMDid>
34875

> <Molecular_Formula>
C32H34Cl2N6O7S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.13074642

$$$$

  SciTegic01210910592D

 38 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  9 10  1  0
  3 13  1  0
  4 14  1  0
  7 15  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 16 17  1  0
  8 18  1  0
 16 18  2  0
 12 19  1  0
 13 19  2  0
 13 20  1  0
 14 20  2  0
 17 21  1  0
 20 22  1  0
 15 23  1  0
  9 24  1  0
 22 24  2  0
 14 25  1  0
 19 25  1  0
 18 26  1  0
 21 26  2  0
  5 27  1  0
  6 27  1  0
 10 27  1  0
 21 28  1  0
 22 29  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  2  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
M  END
> <Source_Id>
D06402

> <Synonyms>
Sunitinib malate (JAN/USAN)
 Sutent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sunitinib malate (JAN/USAN)

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1c(C)[nH]c(\C=C\2/C(=Nc3ccc(F)cc23)O)c1C.O[C@H](CC(=O)O)C(=O)O

> <MMDid>
34876

> <Molecular_Formula>
C26H33FN4O7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.2333292

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  2  0
  3  9  1  0
  8  9  1  0
  4 10  1  0
  6 10  2  0
  6 11  1  0
  9 11  2  0
  2 12  2  0
  7 13  1  0
 12 14  1  0
 17  7  1  1
 15 17  1  0
 16 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  2  0
 15 20  1  0
  8 21  1  0
 14 21  1  0
 16 21  1  0
  5 22  1  0
 12 22  1  0
 17 22  1  0
 13 23  1  0
 14 24  2  0
 15 25  2  0
 16 26  2  0
M  END
> <Source_Id>
D06403

> <Synonyms>
Ranirestat (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ranirestat (JAN/INN)

> <Canonical_Smiles>
OC1=NC(=O)[C@]2(C1)C(=O)N(Cc3ccc(Br)cc3F)C(=O)c4cccn24

> <MMDid>
34877

> <Molecular_Formula>
C17H11BrFN3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.9916978

$$$$

  SciTegic01210910592D

 36 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  5  6  2  0
  4  7  2  0
  8 10  1  0
 11 12  1  0
  9 13  2  0
  2 17  1  0
  3 17  1  0
 15 17  1  0
  4 18  1  0
  9 18  1  0
 16 18  2  0
  5 19  1  0
 14 19  1  0
  8 20  1  0
  6 21  1  0
 22 14  1  1
  7 23  1  0
 19 24  2  0
 21 25  2  0
 24 25  1  0
 20 26  1  0
 27 11  1  1
 24 27  1  0
 26 27  1  0
 10 28  1  0
 22 28  1  0
 27 28  1  0
  1 29  1  0
 20 29  1  1
 23 29  1  0
 12 30  1  0
 15 30  1  0
 22 30  1  0
 21 31  1  0
 23 32  2  0
 28 33  1  1
 13 34  1  0
 16 34  1  0
 25 35  1  0
 26 35  1  1
M  END
> <Source_Id>
D06405

> <Synonyms>
Nalfurafine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nalfurafine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CN([C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5O[C@H]1[C@]2(CCN3CC6CC6)c45)C(=O)\C=C\c7cocc7

> <MMDid>
34878

> <Molecular_Formula>
C28H33ClN2O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.20780071

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
  1 16  1  0
  2 16  1  0
  9 16  2  0
  3 17  1  0
 10 17  1  0
 11 17  2  0
  4 18  1  0
 12 18  1  0
 13 18  2  0
  5 19  1  0
 14 19  1  0
 15 19  2  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source_Id>
D06406

> <Synonyms>
Peretinoin (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Peretinoin (JAN)

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\C=C\C(=C\C(=O)O)\C)\C)\C)C

> <MMDid>
34879

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  1  0
  5 14  1  0
  6 14  1  0
 12 14  1  0
  3 15  1  0
  9 15  2  0
 10 16  2  0
  9 17  1  0
  4 18  1  0
 17 18  2  0
 11 19  2  0
 16 19  1  0
 10 20  1  0
 11 21  1  0
 20 21  2  0
 16 22  1  0
 15 23  1  0
 17 24  1  0
 13 25  2  0
 19 25  1  0
 13 26  1  0
 22 26  2  0
 18 27  1  0
 22 27  1  0
  1 28  1  0
  7 28  1  0
  8 28  1  0
  2 29  1  0
 20 29  1  0
 12 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D06407
DB05294

> <Synonyms>
Vandetanib (JAN/INN)
ZD-6474

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Vandetanib (JAN/INN)

> <Canonical_Smiles>
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

> <MMDid>
34880

> <Molecular_Formula>
C22H24BrFN4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.1066668

$$$$

  SciTegic01210910592D

 11  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  2
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  3   4  -1   8  -1  11   2
M  END
> <Source_Id>
D06408

> <Synonyms>
Zinc acetate hydrate (JAN)
 Zinc acetate (USP)
 Zinc acetate dihydrate
 Galzin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc acetate hydrate (JAN)

> <Canonical_Smiles>
O.O.[Zn+2].CC(=O)[O-].CC(=O)[O-]

> <MMDid>
34881

> <Molecular_Formula>
C4H10O6Zn

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.9768866

$$$$

  SciTegic01210910592D

 86 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  2  0
  9 12  1  0
  9 13  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
  4 20  1  0
 10 21  1  0
 14 21  1  0
 15 21  2  0
 22 14  1  1
 16 22  1  0
 19 22  1  0
 23 17  1  1
 20 23  1  0
 16 24  1  0
 17 25  1  0
 24 25  1  0
 11 26  1  0
 15 27  1  0
 26 27  2  0
 23 28  1  0
  5 30  1  0
  6 30  1  0
 18 30  1  0
 29 30  1  0
 24 31  1  1
 29 32  2  0
 18 33  1  0
 28 33  2  0
 25 34  1  1
 28 35  1  0
 29 36  1  0
  7 37  1  0
 12 37  1  0
  8 38  1  0
 26 38  1  0
 13 39  1  0
 27 39  1  0
 49 50  2  0
 48 51  1  0
 48 52  1  0
 40 58  1  0
 41 58  1  0
 42 59  1  0
 43 59  1  0
 49 60  1  0
 53 60  1  0
 54 60  2  0
 61 53  1  1
 55 61  1  0
 58 61  1  0
 62 56  1  1
 59 62  1  0
 55 63  1  0
 56 64  1  0
 63 64  1  0
 50 65  1  0
 54 66  1  0
 65 66  2  0
 62 67  1  0
 44 69  1  0
 45 69  1  0
 57 69  1  0
 68 69  1  0
 63 70  1  1
 68 71  2  0
 57 72  1  0
 67 72  2  0
 64 73  1  1
 67 74  1  0
 68 75  1  0
 46 76  1  0
 51 76  1  0
 47 77  1  0
 65 77  1  0
 52 78  1  0
 66 78  1  0
 79 80  2  0
 79 81  1  0
 80 82  1  0
 81 83  2  0
 81 84  1  0
 82 85  2  0
 82 86  1  0
M  END
> <Source_Id>
D06412

> <Synonyms>
Aliskiren fumarate (JAN)
 Tekturna (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aliskiren fumarate (JAN)

> <Canonical_Smiles>
COCCCOc1cc(C[C@H](C[C@@H](N)[C@H](O)C[C@H](C(C)C)C(=NCC(C)(C)C(=N)O)O)C(C)C)ccc1OC.COCCCOc2cc(C[C@H](C[C@@H](N)[C@H](O)C[C@H](C(C)C)C(=NCC(C)(C)C(=N)O)O)C(C)C)ccc2OC.OC(=O)\C=C\C(=O)O

> <MMDid>
34882

> <Molecular_Formula>
C64H110N6O16

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1218.797834

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  7  9  2  0
  1 17  1  0
  5 17  1  0
  2 18  1  0
 15 18  2  0
  6 19  1  0
 10 19  2  0
  4 20  1  0
 14 20  2  0
 11 21  2  0
 12 21  1  0
 11 22  1  0
 13 22  2  0
 12 23  2  0
 13 23  1  0
  7 24  1  0
 20 24  1  0
 10 25  1  0
 17 25  2  0
 19 26  1  0
 21 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  8 32  2  0
 14 32  1  0
  9 33  1  0
 27 33  2  0
 16 34  2  0
 18 34  1  0
 22 35  1  0
 26 35  2  0
 24 36  2  0
 27 36  1  0
 25 37  1  0
 27 37  1  0
 15 38  1  0
 16 38  1  0
 23 38  1  0
 26 39  1  0
M  END
> <Source_Id>
D06413

> <Synonyms>
Nilotinib hydrochloride hydrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nilotinib hydrochloride hydrate (JAN)

> <Canonical_Smiles>
O.Cl.Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)N=C(O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3

> <MMDid>
34883

> <Molecular_Formula>
C28H25ClF3N7O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.17103531

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  1 14  1  0
  4 14  1  0
  2 15  1  0
  5 16  2  0
 13 17  2  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 16 20  1  0
 17 21  1  0
 16 23  1  0
 13 24  1  0
 22 24  2  0
 15 25  2  0
 18 25  1  0
 15 26  1  0
 19 26  2  0
 18 27  1  0
 22 27  1  0
 20 28  1  0
 21 28  2  0
  6 29  1  0
  7 29  1  0
 10 29  1  0
  8 30  1  0
  9 30  1  0
 19 30  1  0
 11 31  1  0
 21 32  1  0
 17 33  1  0
 22 33  1  0
M  END
> <Source_Id>
D06414

> <Synonyms>
Dasatinib hydrate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dasatinib hydrate (JAN)

> <Canonical_Smiles>
O.Cc1cccc(Cl)c1N=C(O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2

> <MMDid>
34884

> <Molecular_Formula>
C22H28ClN7O3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.16628671

$$$$

  SciTegic01210910592D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cu  0  2
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  7  2  0
  2  8  1  0
  9 10  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 15 19  2  0
  8 20  1  0
 16 20  1  0
  9 21  1  0
 17 21  1  0
 11 22  1  0
 12 23  2  0
 15 23  1  0
 13 24  1  0
 16 24  2  0
 12 25  1  0
 17 25  1  0
 14 26  2  0
 18 26  1  0
 13 27  2  0
 19 27  1  0
 14 28  1  0
 20 28  2  0
 10 29  1  0
 11 30  1  0
 18 31  2  0
 21 32  1  0
 22 32  2  0
 22 33  1  0
 31 33  1  0
 31 34  1  0
 23 35  1  0
 27 35  1  0
 24 36  1  0
 28 36  1  0
 25 37  2  0
 32 37  1  0
 26 38  1  0
 33 38  2  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 34 43  2  0
 34 44  1  0
M  CHG  8  35  -1  36  -1  40  -1  42  -1  44  -1  45   2  46   1  47   1
M  CHG  1  48   1
M  END
> <Source_Id>
D06465

> <Synonyms>
Sodium copper chlorophyllin (JAN)
 Chlorophyllin copper complex sodium (USP)
 Derifil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium copper chlorophyllin (JAN)

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Cu+2].CCc1c(C)c2cc3[n-]c(cc4nc(C(CCC(=O)[O-])C4C)c(CC(=O)[O-])c5nc(cc1[n-]2)c(C)c5C(=O)[O-])C(=C3C=C)C

> <MMDid>
34885

> <Molecular_Formula>
C34H31CuN4Na3O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.1232721

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
M  END
> <Source_Id>
D06469

> <Synonyms>
Lysine hydrochloride (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lysine hydrochloride (JAN)

> <Canonical_Smiles>
Cl.NCCCCC(N)C(=O)O

> <MMDid>
34886

> <Molecular_Formula>
C6H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.08220571

$$$$

  SciTegic01210910592D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 10 21  2  0
 11 21  1  0
 22 12  1  1
 23 14  1  1
 16 24  1  0
 23 24  1  0
 17 25  1  0
 22 25  1  0
 22 26  1  0
 20 28  1  0
 23 29  1  0
 27 29  2  0
 15 30  1  0
 16 30  1  0
 24 31  1  1
 27 32  1  0
 13 35  1  0
 26 35  1  1
 17 36  1  0
 26 36  1  0
 25 37  1  1
 27 37  1  0
 21 38  1  0
 30 38  1  0
 33 38  2  0
 34 38  2  0
 39 40  1  0
 40 41  1  0
M  END
> <Source_Id>
D06478

> <Synonyms>
Darunavir ethanolate (JAN)
 Prezista (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Darunavir ethanolate (JAN)

> <Canonical_Smiles>
CCO.CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)N=C(O)O[C@@H]2CO[C@@H]3OCC[C@H]23)S(=O)(=O)c4ccc(N)cc4

> <MMDid>
34887

> <Molecular_Formula>
C29H43N3O8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.277088

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
M  END
> <Source_Id>
D06483

> <Synonyms>
Arginine hydrochloride
 R-gene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arginine hydrochloride

> <Canonical_Smiles>
Cl.NC(CCCNC(=N)N)C(=O)O

> <MMDid>
34888

> <Molecular_Formula>
C6H15ClN4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08835371

$$$$

  SciTegic01210910592D

 75 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 28  1  0
  2 29  1  0
 13 30  2  0
 14 30  1  0
 21 30  1  0
 15 31  2  0
 16 31  1  0
 22 31  1  0
 23 32  1  0
 24 32  2  0
 17 33  2  0
 32 33  1  0
 21 34  1  0
 18 35  2  0
 33 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 25 39  1  0
 28 39  1  0
 26 40  1  0
 27 41  1  0
 29 42  1  0
 34 43  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 40 47  1  0
 41 48  1  0
 42 49  1  0
 20 50  1  0
 34 51  1  0
 24 52  1  0
 35 52  1  0
 36 53  1  0
 46 53  2  0
 37 54  1  0
 47 54  2  0
 38 55  1  0
 45 55  2  0
 39 56  1  0
 48 56  2  0
 40 57  1  0
 43 57  2  0
 41 58  1  0
 49 58  2  0
 42 59  1  0
 44 59  2  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 43 63  1  0
 44 64  1  0
 45 65  1  0
 46 66  1  0
 47 67  1  0
 48 68  1  0
 49 69  1  0
 26 70  1  0
 27 71  1  0
 70 71  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
M  END
> <Source_Id>
D06495

> <Synonyms>
Octreotide acetate (USAN)
 Sandostatin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Octreotide acetate (USAN)

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(N)Cc2ccccc2)C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O.CC(=O)O

> <MMDid>
34889

> <Molecular_Formula>
C51H70N10O12S2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1078.461612

$$$$

  SciTegic01210910592D

 40 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  9 12  2  0
 13  7  1  1
  8 14  1  0
 12 15  1  0
 15 16  2  0
 11 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  9 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
 14 26  2  0
 14 27  1  0
 17 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
M  CHG  4  27  -1  29  -1  32   1  33   1
M  END
> <Source_Id>
D06503

> <Synonyms>
Pemetrexed sodium hydrate (JAN)
 Pemetrexed disodium heptahydrate
 Alimta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pemetrexed sodium hydrate (JAN)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Na+].[Na+].OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(CCc2c[nH]c3NC(=N)N=C([O-])c23)cc1

> <MMDid>
34890

> <Molecular_Formula>
C20H33N5Na2O13

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.18703

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  1  0
  9 15  1  0
  7 16  1  0
  9 17  1  0
 18  1  1  1
 10 18  1  0
 19  2  1  1
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 20 22  1  0
 21 22  1  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 22 25  1  0
M  END
> <Source_Id>
D06517

> <Synonyms>
Pirmenol hydrochloride (USAN)
 Pirmavar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirmenol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@@H]1CCC[C@H](C)N1CCCC(O)(c2ccccc2)c3ccccn3

> <MMDid>
34891

> <Molecular_Formula>
C22H31ClN2O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.21249071

$$$$

  SciTegic01210910592D

  3  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
M  END
> <Source_Id>
D06525

> <Synonyms>
Formalin water (JP15)
 Formalin water (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Formalin water (JP15)

> <Canonical_Smiles>
O.C=O

> <MMDid>
34892

> <Molecular_Formula>
CH4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
48.02113

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
M  END
> <Source_Id>
D06534
D06537

> <Synonyms>
Phenolated water (JP15)
 Phenol hydrate
 Phenol water (TN)
Phenolated water for disinfection (JP15)
 Phenolated water for disinfection (TN)

> <Source>
KEGG_Drug
KEGG_Drug

> <Origin>
Drug
Drug

> <PreferredName>
Phenolated water (JP15)

> <Canonical_Smiles>
O.Oc1ccccc1

> <MMDid>
34893

> <Molecular_Formula>
C6H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.05243

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  4 14  2  0
  8 14  1  0
  6 15  1  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
  5 17  2  0
 14 17  1  0
 15 18  2  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 19 20  2  0
  1 21  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  1  0
 19 22  1  0
 13 23  2  0
M  END
> <Source_Id>
D06552

> <Synonyms>
Alcaftadine (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alcaftadine (USAN/INN)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3CCn4c(C=O)cnc24)CC1

> <MMDid>
34894

> <Molecular_Formula>
C19H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.168462

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5 13  2  0
 10 13  1  0
  6 14  2  0
 11 14  1  0
 13 14  1  0
  7 15  1  0
 12 15  1  0
  9 16  2  0
  9 17  1  0
 10 19  3  0
 15 20  1  1
  1 21  1  0
 17 21  1  0
 18 21  1  0
  8 22  1  0
 12 22  1  0
 16 22  1  0
 11 23  1  0
 16 23  1  0
 18 23  1  0
 17 24  2  0
 18 25  2  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <Source_Id>
D06553

> <Synonyms>
Alogliptin benzoate (JAN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alogliptin benzoate (JAN/USAN)

> <Canonical_Smiles>
CN1C(=O)C=C(N2CCC[C@H](N)C2)N(Cc3ccccc3C#N)C1=O.OC(=O)c4ccccc4

> <MMDid>
34895

> <Molecular_Formula>
C25H27N5O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.206305

$$$$

  SciTegic01210910592D

 45 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 18  1  1  1
 14 18  1  0
 15 18  1  0
  2 19  1  0
 10 19  2  0
 20  3  1  1
 16 20  1  0
  4 21  1  0
 16 21  2  0
 14 22  1  0
 17 23  2  0
 17 24  1  0
 11 25  1  0
 15 26  1  0
 22 27  2  0
 24 27  1  0
 20 28  1  0
 26 28  1  0
 22 29  1  0
 23 29  1  0
 21 30  1  0
 25 30  1  0
 19 31  1  0
 32 33  2  0
 12 34  1  0
 27 34  1  0
 23 35  1  0
 31 35  2  0
  5 36  1  0
  6 36  1  0
 13 36  1  0
 24 37  2  0
 28 38  1  1
 29 39  2  0
 31 40  1  0
 32 41  1  0
  7 42  1  0
 25 42  1  1
  8 43  1  0
 26 43  1  1
 30 44  1  1
 32 44  1  0
M  END
> <Source_Id>
D06554

> <Synonyms>
Alvespimycin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alvespimycin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(N=C(O)\C(=C\C=C/[C@@H](OC)[C@H](OC(=N)O)\C(=C\[C@@H](C)[C@@H]1O)\C)\C)C2=O

> <MMDid>
34896

> <Molecular_Formula>
C32H49ClN4O8

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.32389371

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  9  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
  1 18  1  0
  5 18  1  0
 15 18  2  0
  6 19  2  0
 15 19  1  0
 17 19  1  0
  7 20  2  0
  8 20  1  0
 16 21  2  0
 16 22  1  0
  9 24  2  0
 20 24  1  0
 17 25  2  0
 21 26  1  0
 23 26  2  0
 22 27  2  0
 23 27  1  0
 21 28  1  0
 25 28  1  0
 10 29  1  0
 11 29  1  0
 22 29  1  0
 13 30  1  0
 14 30  1  0
 12 31  1  0
 23 31  1  0
 32 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
 37 41  1  0
 38 41  1  0
 39 41  2  0
 40 41  2  0
M  END
> <Source_Id>
D06556

> <Synonyms>
Apilimod mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apilimod mesylate (USAN)

> <Canonical_Smiles>
Cc1cccc(\C=N\Nc2cc(nc(OCCc3ccccn3)n2)N4CCOCC4)c1.CS(=O)(=O)O.CS(=O)(=O)O

> <MMDid>
34897

> <Molecular_Formula>
C25H34N6O8S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.187956

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  3 19  1  0
 17 20  1  0
 18 21  1  0
  9 23  2  0
 10 23  1  0
 22 23  1  0
  7 24  1  0
  8 24  1  0
 11 25  2  0
 12 25  1  0
 13 26  2  0
 14 26  1  0
 15 27  2  0
 16 27  1  0
 24 29  1  0
 28 29  1  0
 28 30  1  0
 25 31  1  0
 17 33  1  0
 18 33  1  0
 32 33  1  0
 28 34  1  1
 32 34  2  0
 20 35  1  0
 21 35  1  0
 22 35  1  0
 19 36  1  0
 30 36  1  0
 33 36  1  0
 29 37  1  1
 30 38  2  0
 31 39  1  0
 31 40  2  0
 32 41  1  0
 26 42  1  0
 27 42  1  0
M  END
> <Source_Id>
D06557

> <Synonyms>
Aplaviroc hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aplaviroc hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCN1C(=O)[C@@H](N=C(O)C12CCN(Cc3ccc(Oc4ccc(cc4)C(=O)O)cc3)CC2)[C@@H](O)C5CCCCC5

> <MMDid>
34898

> <Molecular_Formula>
C33H44ClN3O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.29186471

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  4  6  2  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
 12 14  2  0
  6 15  1  0
 12 15  1  0
  7 16  1  1
  9 16  2  0
  8 17  2  0
  5 18  1  0
 10 18  1  0
  9 19  1  0
 10 20  2  0
 11 21  2  0
 11 22  1  0
 13 26  1  0
 17 26  1  0
  4 27  1  0
 12 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
 32 35  1  0
 33 36  1  1
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D06558

> <Synonyms>
Aztreonam lysine (USAN)
 Cayston (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aztreonam lysine (USAN)

> <Canonical_Smiles>
C[C@@H]1[C@@H](N=C(O)\C(=N/OC(C)(C)C(=O)O)\C2=CSC(=N)N2)C(=O)N1S(=O)(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
34899

> <Molecular_Formula>
C19H31N7O10S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.157385

$$$$

  SciTegic01210910592D

 40 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  2  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 18 20  1  0
 19 20  2  0
  5 21  1  0
 15 21  2  0
  7 22  1  0
  8 22  1  0
 16 23  2  0
 15 24  1  0
 17 25  2  0
 23 25  1  0
 17 26  1  0
 16 27  1  0
 26 27  2  0
  6 28  1  0
 24 28  2  0
 20 29  1  0
 23 29  1  0
 24 31  1  0
 18 32  3  0
  9 33  1  0
 30 33  2  0
 19 34  1  0
 25 34  1  0
 21 35  1  0
 29 35  2  0
  1 36  1  0
 14 36  1  0
 30 36  1  0
 10 37  1  0
 11 37  1  0
 22 37  1  0
 12 38  1  0
 13 38  1  0
 26 38  1  0
  2 39  1  0
 27 39  1  0
 28 40  1  0
 30 40  1  0
M  END
> <Source_Id>
D06559

> <Synonyms>
Balamapimod (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Balamapimod (USAN)

> <Canonical_Smiles>
COc1cc2C(=Nc3ccc(Sc4nccn4C)c(Cl)c3)C(=CNc2cc1N5CCC(CC5)N6CCCC6)C#N

> <MMDid>
34900

> <Molecular_Formula>
C30H32ClN7OS

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.20775671

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
  5 20  1  0
  1 23  1  0
  7 23  1  0
 13 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
D06560

> <Synonyms>
Batabulin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Batabulin (USAN/INN)

> <Canonical_Smiles>
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F

> <MMDid>
34901

> <Molecular_Formula>
C13H7F6NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.0050842

$$$$

  SciTegic01210910592D

 67 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  9 10  1  0
  3 16  1  0
  4 16  2  0
  5 17  1  0
 11 17  2  0
  9 18  1  0
 11 18  1  0
 12 19  1  0
 13 19  2  0
 16 19  1  0
  6 20  1  0
 12 20  1  0
  7 21  2  0
 13 21  1  0
  8 22  1  0
 18 22  2  0
 14 23  1  0
 17 23  1  0
 15 24  1  0
 14 25  1  0
 20 25  1  1
  1 26  1  0
  2 26  1  0
 24 26  1  0
 10 27  1  0
 22 28  1  0
 23 29  1  1
 24 30  2  0
 15 31  1  0
 21 31  1  0
 34 37  1  0
 35 38  1  0
 36 39  2  0
 40 41  1  0
 34 47  1  0
 35 47  2  0
 36 48  1  0
 42 48  2  0
 40 49  1  0
 42 49  1  0
 43 50  1  0
 44 50  2  0
 47 50  1  0
 37 51  1  0
 43 51  1  0
 38 52  2  0
 44 52  1  0
 39 53  1  0
 49 53  2  0
 45 54  1  0
 48 54  1  0
 46 55  1  0
 45 56  1  0
 51 56  1  1
 32 57  1  0
 33 57  1  0
 55 57  1  0
 41 58  1  0
 53 59  1  0
 54 60  1  1
 55 61  2  0
 46 62  1  0
 52 62  1  0
 63 67  1  0
 64 67  1  0
 65 67  2  0
 66 67  2  0
M  END
> <Source_Id>
D06562

> <Synonyms>
Bedoradrine sulfate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bedoradrine sulfate (USAN)

> <Canonical_Smiles>
CN(C)C(=O)COc1ccc2CC[C@H](Cc2c1)NC[C@@H](O)c3ccc(O)c(CCO)c3.CN(C)C(=O)COc4ccc5CC[C@H](Cc5c4)NC[C@@H](O)c6ccc(O)c(CCO)c6.OS(=O)(=O)O

> <MMDid>
34902

> <Molecular_Formula>
C48H66N4O14S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.429627

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  1  0
 14 15  1  0
 13 16  1  0
 12 17  1  0
 18 19  1  0
  1 21  2  0
  2 21  1  0
 12 22  1  0
 22 21  1  1
 23 10  1  1
 24 13  1  1
 25 11  1  1
 14 26  1  0
 20 27  1  0
 28 22  1  1
 23 28  1  0
  3 31  1  0
  4 31  1  0
 20 31  1  0
 29 31  1  0
  5 32  1  0
  6 32  1  0
 24 32  1  0
 26 32  1  0
 33  7  1  1
 15 33  1  0
 24 33  1  0
 25 33  1  0
 34  8  1  1
 18 34  1  0
 23 34  1  0
 35  9  1  1
 16 35  1  0
 25 35  1  0
 34 35  1  0
 17 36  1  0
 19 36  1  0
 28 36  1  0
 36 30  1  1
 27 37  2  0
 29 38  2  0
 29 39  1  0
 30 40  2  0
 30 41  1  0
 26 42  1  1
 27 42  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 49  1  0
 43 50  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  1
 47 53  1  1
 48 54  1  1
 49 55  1  1
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
 61 62  1  0
 56 63  1  0
 57 63  1  0
 58 64  1  0
 59 65  1  1
 60 66  1  1
 61 67  1  1
 62 68  1  1
M  END
> <Source_Id>
D06564

> <Synonyms>
Bevirimat dimeglumine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bevirimat dimeglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=C)[C@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]12)C
(=O)O

> <MMDid>
34903

> <Molecular_Formula>
C50H90N2O16

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.629038

$$$$

  SciTegic01210910592D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 12 14  1  0
 13 15  1  0
  6 18  1  0
 16 18  2  0
 17 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 16 20  1  0
 19 20  1  0
 10 21  1  0
 11 22  2  0
 21 23  2  0
 22 23  1  0
 21 25  1  0
 24 25  2  0
 12 26  1  0
 13 26  1  0
 17 26  1  0
 14 27  1  0
 15 27  1  0
 22 27  1  0
 24 28  1  0
 23 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D06566

> <Synonyms>
Bifeprunox (USAN/INN)
 OPC-4392

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bifeprunox (USAN/INN)

> <Canonical_Smiles>
Oc1oc2c(cccc2n1)N3CCN(Cc4cccc(c4)c5ccccc5)CC3

> <MMDid>
34904

> <Molecular_Formula>
C24H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.179027

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
 12 14  1  0
 13 15  1  0
  6 18  1  0
 16 18  2  0
 17 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 16 20  1  0
 19 20  1  0
 10 21  1  0
 11 22  2  0
 21 23  2  0
 22 23  1  0
 21 25  1  0
 24 25  2  0
 12 26  1  0
 13 26  1  0
 17 26  1  0
 14 27  1  0
 15 27  1  0
 22 27  1  0
 24 28  1  0
 23 29  1  0
 24 29  1  0
 30 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  END
> <Source_Id>
D06567

> <Synonyms>
Bifeprunox mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bifeprunox mesylate (USAN)

> <Canonical_Smiles>
CS(=O)(=O)O.Oc1oc2c(cccc2n1)N3CCN(Cc4cccc(c4)c5ccccc5)CC3

> <MMDid>
34905

> <Molecular_Formula>
C25H27N3O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.167143

$$$$

  SciTegic01210910592D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  3  4  2  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  2  0
 13 17  2  0
 15 17  1  0
 14 18  1  0
 16 18  1  0
  9 19  2  0
 10 20  2  0
 13 21  1  0
 19 21  1  0
 14 22  2  0
 20 22  1  0
 17 23  1  0
 19 23  1  0
 18 24  2  0
 20 24  1  0
 11 37  1  0
 25 37  2  0
 26 37  2  0
 27 37  1  0
 12 38  1  0
 28 38  1  0
 29 38  2  0
 30 38  2  0
 15 39  1  0
 31 39  2  0
 32 39  2  0
 33 39  1  0
 16 40  1  0
 34 40  1  0
 35 40  2  0
 36 40  2  0
M  CHG  4  21  -1  23  -1  41   1  42   1
M  END
> <Source_Id>
D06568

> <Synonyms>
Bisdisulizole disodium (USAN)
 Neo heliopan AP (TN)

> <Source>
KEGG_Drug

> <InChIConvertWarning>
 Problems/mismatches: Mobile-H( Mobile-H groups: Multiple instead of one, Attachment points, Number)

> <InChIConvertWarningFlags>
0
896
0
0

> <Origin>
Drug

> <PreferredName>
Bisdisulizole disodium (USAN)

> <Canonical_Smiles>
[Na+].[Na+].OS(=O)(=O)C1=CC2=NC(=C3C=CC(=C4[N-]c5cc(cc(c5[N-]4)S(=O)(=O)O)S(=O)(=O)O)C=C3)N=C2C(=C1)S(=O)(=O)O

> <MMDid>
34906

> <Molecular_Formula>
C20H12N4Na2O12S4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.913

$$$$

  SciTegic01210910592D

 74 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
 10 11  1  0
  6 13  1  0
  7 14  2  0
  8 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
 11 20  1  0
 12 21  1  0
 22 23  2  0
  2 30  1  0
 13 31  2  0
 14 31  1  0
 24 31  1  0
 25 32  1  0
 27 32  2  0
 15 33  2  0
 32 33  1  0
 17 34  2  0
 33 34  1  0
 35 16  1  1
 36 19  1  1
 18 37  1  0
 38 24  1  1
 39 25  1  1
 26 40  1  0
 41 28  1  1
 26 42  1  0
 35 43  1  0
 36 44  1  0
 38 45  1  0
 39 46  1  0
 40 47  1  0
 41 48  1  0
 37 49  1  1
 50 51  2  0
 50 52  1  0
 22 53  1  0
 29 53  2  0
 20 54  1  0
 42 54  2  0
 21 55  1  0
 50 55  1  0
 27 56  1  0
 34 56  1  0
 30 57  2  0
 35 57  1  0
 36 58  1  0
 45 58  2  0
 37 59  1  0
 46 59  2  0
 38 60  1  0
 48 60  2  0
 39 61  1  0
 44 61  2  0
 40 62  1  1
 43 62  2  0
 41 63  1  0
 47 63  2  0
 23 64  1  0
 28 64  1  0
 29 64  1  0
 30 65  1  0
 42 66  1  0
 43 67  1  0
 44 68  1  0
 45 69  1  0
 46 70  1  0
 47 71  1  0
 48 72  1  0
 49 73  2  0
 49 74  1  0
M  END
> <Source_Id>
D06569

> <Synonyms>
Bremelanotide (USAN/INN)
 PT-141

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bremelanotide (USAN/INN)

> <Canonical_Smiles>
CCCC[C@@H](N=C(C)O)C(=N[C@@H]1CC(=NCCCC[C@@H](N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@H](Cc4ccccc4)N=C(O)[C@@H](Cn5ccnc5)N=C1O)C(=O)O)O)O

> <MMDid>
34907

> <Molecular_Formula>
C50H68N14O10

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
14

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1024.524286

$$$$

  SciTegic01210910592D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
 15 20  2  0
 16 20  1  0
 17 21  2  0
 18 21  1  0
 15 22  1  0
 16 23  2  0
 17 24  1  0
 18 25  2  0
 19 26  1  0
 22 27  2  0
 23 27  1  0
 24 28  2  0
 25 28  1  0
  1 29  1  0
  2 29  1  0
  3 29  1  0
 22 29  1  0
  4 30  1  0
  5 30  1  0
  6 30  1  0
 23 30  1  0
  7 31  1  0
  8 31  1  0
  9 31  1  0
 24 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  1  0
 25 32  1  0
 13 33  1  0
 14 33  1  0
 26 34  2  0
 26 35  1  0
 27 36  1  0
 19 37  1  0
 28 37  1  0
 20 38  1  0
 33 38  1  0
 21 39  1  0
 33 39  1  0
M  END
> <Source_Id>
D06570

> <Synonyms>
Camobucol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Camobucol (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(OCC(=O)O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <MMDid>
34908

> <Molecular_Formula>
C33H50O4S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.315052

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  6  8  1  0
  7 10  1  0
  9 11  2  0
  8 12  1  1
  9 13  1  0
  5 14  1  0
  9 14  1  0
M  END
> <Source_Id>
D06573

> <Synonyms>
Carisbamate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carisbamate (USAN)

> <Canonical_Smiles>
O[C@@H](COC(=N)O)c1ccccc1Cl

> <MMDid>
34909

> <Molecular_Formula>
C9H10ClNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.03492171

$$$$

  SciTegic01210910592D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  1 18  1  0
 13 18  2  0
 19  2  1  1
  3 20  1  0
 14 21  2  0
 15 21  1  0
 19 21  1  0
 14 22  1  0
 16 22  2  0
 15 23  2  0
 16 23  1  0
  5 24  2  0
 13 24  1  0
  7 25  1  0
 17 25  1  0
  6 26  2  0
 18 26  1  0
 17 27  1  0
 27 26  1  1
 22 29  1  0
 23 30  1  0
 24 31  1  0
 29 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  0
 30 37  1  0
  4 38  1  0
 19 38  1  0
 28 38  1  0
  9 39  1  0
 10 39  1  0
 20 39  1  0
 11 40  1  0
 12 40  1  0
 25 40  1  1
  8 41  1  0
 27 41  1  0
 28 41  1  0
 20 42  2  0
 28 43  2  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
D06574

> <Synonyms>
Casopitant mesylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Casopitant mesylate (USAN)

> <Canonical_Smiles>
C[C@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c2ccc(F)cc2C)N3CCN(CC3)C(=O)C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F.CS(=O)(=O)O

> <MMDid>
34910

> <Molecular_Formula>
C31H39F7N4O5S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
5

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.2529394

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  7  8  2  0
 12  1  1  1
 10 12  1  0
  3 13  1  0
  4 13  1  0
 11 13  1  0
  5 14  1  0
  9 14  2  0
 12 14  1  0
  6 15  1  0
  9 16  1  0
 15 16  2  0
  7 18  1  0
 17 18  2  0
  8 19  1  0
 10 19  1  0
 17 19  1  0
 17 20  1  0
  2 21  1  0
 15 21  1  0
 11 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D06575

> <Synonyms>
Catramilast (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Catramilast (USAN/INN)

> <Canonical_Smiles>
COc1ccc(cc1OCC2CC2)[C@@H](C)Cn3ccnc3O

> <MMDid>
34911

> <Molecular_Formula>
C17H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.163043

$$$$

  SciTegic01210910592D

 41 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  9  1  1  1
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
 11 13  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  9 18  1  0
 15 19  1  0
 11 20  1  0
 12 21  1  0
 18 22  1  0
 18 23  1  0
 18 24  1  0
  2 25  1  0
  4 25  1  0
  8 26  1  0
 17 26  2  0
  8 27  2  0
  9 28  1  0
 16 28  1  0
 15 29  2  0
 17 29  1  0
 16 30  1  0
 17 30  1  0
 27 30  1  0
  5 31  1  0
 10 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
M  END
> <Source_Id>
D06576

> <Synonyms>
Cevipabulin fumarate (USAN)
 Cevipabulin fumarate dihydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cevipabulin fumarate (USAN)

> <Canonical_Smiles>
O.O.CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@H](C)C(F)(F)F.OC(=O)\C=C\C(=O)O

> <MMDid>
34912

> <Molecular_Formula>
C22H26ClF5N6O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
7

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.14716771

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 16  1  0
  9 17  1  0
 17 10  1  1
 12 18  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  1  1
 10 24  3  0
 19 25  1  1
 11 26  1  0
 17 26  1  0
 20 26  1  0
 20 27  2  0
 29 31  1  0
 30 32  2  0
 28 33  1  0
 29 33  2  0
 30 33  1  0
 31 34  2  0
 32 34  1  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
M  END
> <Source_Id>
D06578

> <Synonyms>
Denagliptin tosylate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Denagliptin tosylate (USAN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)O.N[C@H](C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4C[C@H](F)C[C@@H]4C#N

> <MMDid>
34913

> <Molecular_Formula>
C27H26F3N3O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.1596126

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
 10  1  1  1
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  9 13  2  0
  8 14  1  0
  9 15  1  0
 14 15  2  0
 10 16  1  0
 10 19  1  0
 11 20  1  0
 16 20  1  0
 14 21  1  0
 17 21  2  0
 15 22  1  0
 17 22  1  0
 17 23  1  0
 18 23  2  0
 16 24  2  0
 18 25  1  0
  2 26  1  0
 18 26  1  0
 12 27  1  0
 13 27  1  0
M  END
> <Source_Id>
D06579

> <Synonyms>
Denibulin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Denibulin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COC(=Nc1nc2ccc(Sc3ccc(NC(=O)[C@@H](C)N)cc3)cc2[nH]1)O

> <MMDid>
34914

> <Molecular_Formula>
C18H20ClN5O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.09753871

$$$$

  SciTegic01210910592D

 41 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
 15 16  1  0
 15 17  1  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  2  0
 16 28  1  0
 24 29  2  0
 25 29  1  0
 26 30  2  0
 27 30  1  0
  1 31  1  0
  2 31  1  0
  3 31  1  0
 24 31  1  0
  4 32  1  0
  5 32  1  0
  6 32  1  0
 25 32  1  0
  7 33  1  0
  8 33  1  0
  9 33  1  0
 26 33  1  0
 10 34  1  0
 11 34  1  0
 12 34  1  0
 27 34  1  0
 13 35  1  0
 14 35  1  0
 28 36  2  0
 28 37  1  0
 29 38  1  0
 17 39  1  0
 30 39  1  0
 22 40  1  0
 35 40  1  0
 23 41  1  0
 35 41  1  0
M  END
> <Source_Id>
D06582

> <Synonyms>
Elsibucol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elsibucol (USAN/INN)

> <Canonical_Smiles>
CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(OCCCC(=O)O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <MMDid>
34915

> <Molecular_Formula>
C35H54O4S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.346352

$$$$

  SciTegic01210910592D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
  8 16  2  0
  9 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 15 17  1  0
 10 18  2  0
 11 18  1  0
  6 19  1  0
  7 20  2  0
 21 12  1  1
 13 22  1  0
 14 23  2  0
 18 24  1  0
 22 24  2  0
 23 24  1  0
 19 25  2  0
 20 25  1  0
 25 26  1  0
 21 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
 26 30  2  0
 26 31  1  0
 27 32  2  0
 27 33  1  0
  2 34  1  0
 22 34  1  0
  3 35  1  0
 23 35  1  0
  4 36  1  0
 15 36  1  0
M  END
> <Source_Id>
D06590

> <Synonyms>
Firategrast (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Firategrast (USAN)

> <Canonical_Smiles>
CCOCc1cc(OC)c(c(OC)c1)c2ccc(C[C@@H](N=C(O)c3c(F)cccc3F)C(=O)O)cc2

> <MMDid>
34916

> <Molecular_Formula>
C27H27F2NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.1806454

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  5  2  1  1
  4  6  1  0
  7  4  1  1
  6  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
  1 12  1  0
  8 12  1  0
  3 13  2  0
  6 13  1  0
  3 14  1  0
 11 14  2  0
  5 15  1  0
  7 15  1  0
  2 16  1  0
  9 17  1  1
 10 18  1  1
 11 19  1  0
M  END
> <Source_Id>
D06596

> <Synonyms>
Forodesine (USAN/INN)
 Fodosine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Forodesine (USAN/INN)

> <Canonical_Smiles>
OC[C@@H]1N[C@@H]([C@@H](O)[C@H]1O)c2c[nH]c3c(O)ncnc23

> <MMDid>
34917

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210910592D

 67 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
 12  1  1  1
  2 13  2  0
  3 13  1  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
  8 15  1  0
 10 15  2  0
  9 16  2  0
 10 16  1  0
  4 17  2  0
  5 17  1  0
 11 18  1  0
 19 13  1  1
 19 20  1  0
 15 22  1  0
 16 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 23 30  1  0
 18 31  2  0
 21 31  1  0
 18 32  1  0
  6 33  1  0
 11 33  1  0
 19 33  1  0
 21 34  1  0
 32 34  1  0
 21 35  2  0
  7 39  1  0
 20 39  1  0
 12 40  1  0
 20 40  1  1
 34 41  1  0
 36 41  1  0
 37 41  1  0
 38 41  2  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 48  1  0
 42 49  1  0
 43 49  1  0
 44 50  1  0
 45 51  1  1
 46 52  1  1
 47 53  1  1
 48 54  1  1
 56 58  1  0
 57 59  1  0
 58 60  1  0
 59 61  1  0
 60 61  1  0
 55 62  1  0
 56 62  1  0
 57 63  1  0
 58 64  1  1
 59 65  1  1
 60 66  1  1
 61 67  1  1
M  END
> <Source_Id>
D06597

> <Synonyms>
Fosaprepitant dimeglumine (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosaprepitant dimeglumine (USAN)

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.C[C@H](O[C@@H]1OCCN(CC2=NC(=O)N(N2)P(=O)(O)O)[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

> <MMDid>
34918

> <Molecular_Formula>
C37H56F7N6O16P

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
6

> <O_Count>
16

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.3378684

$$$$

  SciTegic01210910592D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
  2 16  1  0
 15 17  1  0
 22  3  1  1
 21 22  1  0
 23  4  1  1
 19 23  1  0
 24  5  1  1
 18 24  1  0
  6 25  1  0
 26  7  1  1
 27  8  1  1
 18 28  1  0
 29 16  1  1
 20 30  1  0
 28 31  1  0
 25 32  1  0
 26 32  1  0
 22 33  1  0
 27 34  1  0
 25 35  1  0
 26 36  1  0
 31 37  1  0
 38  9  1  1
 19 38  1  0
 35 38  1  0
 39 10  1  1
 20 39  1  0
 34 39  1  0
 40 11  1  1
 29 40  1  0
 33 40  1  0
 12 41  1  0
 13 41  1  0
 28 41  1  1
 17 42  1  0
 21 42  1  0
 23 42  1  0
 31 43  1  1
 33 44  1  1
 34 45  1  1
 36 46  2  0
 38 47  1  0
 40 48  1  0
 14 49  1  0
 39 49  1  0
 24 50  1  0
 37 50  1  0
 27 51  1  0
 30 51  1  0
 29 52  1  0
 36 52  1  0
 30 53  1  1
 32 53  1  1
 35 54  1  1
 37 54  1  1
M  END
> <Source_Id>
D06598

> <Synonyms>
Gamithromycin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gamithromycin (USAN/INN)

> <Canonical_Smiles>
CCCN1C[C@@H](C)[C@H](O)[C@](C)(O)[C@H](CC)OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@@H]1C

> <MMDid>
34919

> <Molecular_Formula>
C40H76N2O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.539828

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  2  0
  9 10  1  0
  3 11  1  0
  4 12  2  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  9 16  1  0
  8 17  1  0
 18 20  1  0
 19 21  2  0
 22 23  2  0
 24 25  1  0
 10 28  1  0
 18 28  2  0
 19 28  1  0
 11 29  2  0
 12 29  1  0
 13 30  2  0
 14 30  1  0
 20 31  2  0
 21 31  1  0
 15 32  2  0
 27 32  1  0
 22 33  1  0
 26 33  2  0
 16 34  1  0
 26 35  1  0
 34 35  1  0
 17 36  2  0
 32 36  1  0
 23 37  1  0
 35 37  2  0
 24 38  1  0
 34 38  2  0
 29 39  1  0
 30 39  1  0
 31 40  1  0
 36 41  1  0
 33 42  1  0
 41 43  1  0
 41 44  1  0
 41 45  1  0
 25 46  1  0
 37 47  1  0
 38 47  1  0
 39 47  1  0
 40 48  1  0
 40 49  2  0
 27 52  1  0
 46 52  1  0
 50 52  2  0
 51 52  2  0
M  END
> <Source_Id>
D06600

> <Synonyms>
Giripladib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Giripladib (USAN)

> <Canonical_Smiles>
OC(=O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1

> <MMDid>
34920

> <Molecular_Formula>
C41H36ClF3N2O4S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.20364131

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
 20 23  1  1
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
D06606

> <Synonyms>
Ibuprofen lysine (USAN)
 Solufenum
 Neoprofen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibuprofen lysine (USAN)

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
34921

> <Molecular_Formula>
C19H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.236208

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Mn  0  2
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
 12 13  1  0
  6 16  1  0
 14 16  1  0
  7 17  2  0
 15 17  1  0
 18  8  1  1
 19  9  1  1
 20 10  1  1
 18 20  1  0
 21 11  1  1
 19 21  1  0
 12 22  1  0
 18 22  1  0
 13 23  1  0
 19 23  1  0
 14 24  1  0
 20 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  2  0
 17 26  1  0
M  CHG  3  27  -1  28  -1  29   2
M  END
> <Source_Id>
D06607

> <Synonyms>
Imisopasem manganese (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imisopasem manganese (USAN/INN)

> <Canonical_Smiles>
[Cl-].[Cl-].[Mn+2].C1CC[C@@H]2NCc3cccc(CN[C@H]4CCCC[C@@H]4NCCN[C@H]2C1)n3

> <MMDid>
34922

> <Molecular_Formula>
C21H35Cl2MnN5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.16500002

$$$$

  SciTegic01210910592D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
 11 13  1  0
 12 14  1  0
  1 20  1  0
 11 21  1  0
 12 21  1  0
 15 21  1  0
  9 22  1  0
 16 22  2  0
  7 23  1  0
 16 24  1  0
 10 25  1  0
 24 25  2  0
  8 26  2  0
 27 17  1  1
 17 28  1  0
 15 29  1  0
 30 23  1  1
 24 30  1  0
 23 31  2  0
 26 31  1  0
 27 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 19 33  1  0
 22 34  1  0
 13 35  1  0
 14 35  1  0
 28 35  1  0
 18 36  1  0
 25 36  1  0
 32 36  1  0
 20 37  2  0
 28 38  2  0
 29 39  2  0
 29 40  1  0
 32 41  2  0
  4 42  1  0
 26 42  1  0
  5 43  1  0
 31 43  1  0
 19 44  1  0
 20 44  1  0
 27 45  1  0
 30 45  1  0
M  END
> <Source_Id>
D06609

> <Synonyms>
Lapaquistat acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lapaquistat acetate (USAN)

> <Canonical_Smiles>
COc1cccc([C@@H]2O[C@@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(=O)C)c4ccc(Cl)cc24)c1OC

> <MMDid>
34923

> <Molecular_Formula>
C33H41ClN2O9

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
644.25006071

$$$$

  SciTegic01210910592D

105109  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  3 15  1  0
 26  1  1  1
 27  2  1  1
  5 28  2  0
  6 28  1  0
 16 28  1  0
  7 29  2  0
  8 29  1  0
 17 29  1  0
  9 30  2  0
 10 30  1  0
 11 31  2  0
 12 31  1  0
 20 32  1  0
 33 13  1  1
 34 16  1  1
 35 18  1  1
 36 17  1  1
 21 37  1  0
 38 22  1  1
 39 23  1  1
 40 24  1  1
 41 25  1  1
 42  4  1  1
 18 43  1  0
 19 44  1  0
 14 45  1  0
 27 46  1  0
 26 47  1  0
 32 48  1  0
 33 49  1  0
 34 50  1  0
 37 51  1  1
 38 52  1  0
 39 53  1  0
 40 54  1  0
 41 55  1  0
 42 56  1  0
 46 57  1  0
 35 58  1  0
 36 59  1  0
 32 60  1  1
 43 61  2  0
 19 62  1  0
 57 62  2  0
 26 63  1  0
 56 63  2  0
 37 64  1  0
 44 64  2  0
 33 65  1  0
 52 65  2  0
 34 66  1  0
 49 66  2  0
 35 67  1  0
 53 67  2  0
 36 68  1  0
 51 68  2  0
 41 69  1  0
 47 69  2  0
 38 70  1  0
 48 70  2  0
 40 71  1  0
 50 71  2  0
 39 72  1  0
 54 72  2  0
 46 73  1  1
 55 73  2  0
 15 74  1  0
 42 74  1  0
 58 74  1  0
 27 75  1  0
 30 76  1  0
 31 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  2  0
 45 81  1  0
 47 82  1  0
 48 83  1  0
 49 84  1  0
 50 85  1  0
 51 86  1  0
 52 87  1  0
 53 88  1  0
 54 89  1  0
 55 90  1  0
 56 91  1  0
 57 92  1  0
 58 93  2  0
 59 94  2  0
 59 95  1  0
 20 96  1  0
 23 97  1  0
 96 97  1  0
 21 98  1  0
 22 99  1  0
 24100  1  0
 98100  1  0
 25101  1  0
 99101  1  0
102103  1  0
103104  2  0
103105  1  0
M  END
> <Source_Id>
D06612

> <Synonyms>
Linaclotide acetate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Linaclotide acetate (USAN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@@H](N)CSSC[C@H](N=C(O)[C@@H](CSSC[C@@H](N=C(O)CN=C1O)C(=N[C@H](Cc4ccc(O)cc4)C(=O)O)O)N=C(O)[C@@H](Cc5ccc(O)cc5)N=C(O)[C@@H](CCC(=O)O)N=C3O)C(=N[C@H](CC(
=N)O)C(=O)N6CCC[C@@H]6C(=N[C@@H](C)C(=N2)O)O)O.CC(=O)O

> <MMDid>
34924

> <Molecular_Formula>
C61H83N15O23S6

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
15

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1585.411056

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  4  5  1  0
  8  1  1  1
  7  8  1  0
  2  9  1  0
  4  9  1  0
  3 10  1  0
  6 10  2  0
  6 11  1  0
  8 11  1  0
  9 11  2  0
 10 12  1  0
  5 13  1  0
  7 13  1  0
M  END
> <Source_Id>
D06613

> <Synonyms>
Lorcaserin hydrochloride (USAN)
 APD-356

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lorcaserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C[C@@H]1CNCCc2ccc(Cl)cc12

> <MMDid>
34925

> <Molecular_Formula>
C11H15Cl2N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.05815442

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3  3  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  2  3  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  2 12  1  0
  3 12  1  0
 11 12  1  0
  4 13  1  0
 10 13  1  0
  5 14  1  0
  6 15  1  0
 16 10  1  1
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
 22  1  1  4
  9 22  1  0
 11 22  1  0
 16 22  1  0
 14 23  1  0
 15 24  2  0
 21 25  1  1
 18 26  1  0
 19 26  1  1
M  CHG  2  22   1  23  -1
M  END
> <Source_Id>
D06618

> <Synonyms>
Methylnaltrexone bromide (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylnaltrexone bromide (USAN)

> <Canonical_Smiles>
Br.C[N+]1(CC2CC2)CC[C@]34[C@@H]5Oc6c([O-])ccc(C[C@H]1[C@]3(O)CCC5=O)c46

> <MMDid>
34926

> <Molecular_Formula>
C21H26BrNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.1045216

$$$$

  SciTegic01210910592D

 87 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 36  1  0
 37 38  1  0
 42  3  1  1
 43  4  1  1
 44  5  1  1
  6 45  1  0
 40 46  1  0
 41 46  1  0
 47 35  1  1
 48 39  1  1
 36 49  1  0
 33 50  1  0
 34 51  1  0
 48 53  1  0
 52 54  1  0
 53 54  1  0
 47 55  1  0
 42 56  1  0
 43 57  1  0
 44 58  1  0
 52 59  1  0
 55 60  2  0
 37 61  1  0
 56 61  2  0
 42 62  1  0
 49 62  2  0
 43 63  1  0
 58 63  2  0
 45 64  2  0
 52 64  1  1
 47 65  1  0
 57 65  2  0
 39 66  1  0
 45 67  1  0
 49 68  1  0
 50 69  2  0
 51 70  2  0
 53 71  1  0
 55 72  1  0
 56 73  1  0
 57 74  1  0
 58 75  1  0
 59 76  1  1
 40 79  1  0
 50 79  1  0
 38 80  1  0
 41 81  1  0
 44 82  1  0
 54 82  1  1
 46 83  1  0
 51 83  1  0
 48 84  1  0
 59 84  1  0
 77 85  1  0
 78 85  2  0
 80 85  1  0
 81 85  1  0
M  CHG  2  67  -1  86   1
M  END
> <Source_Id>
D06619

> <Synonyms>
Mifamurtide (USAN)
 Mifamurtide hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mifamurtide (USAN)

> <Canonical_Smiles>
O.[Na+].CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)[C@@H](C)N=C(O)CC[C@H](N=C(O)[C@@H](C)N=C(O)[C@H](C)O[C@@H]1C(O)[C@H](CO)O[C@H](O)[C@H]1N=C(C)[O-])C(=N)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
34927

> <Molecular_Formula>
C59H110N6NaO20P

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
6

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1276.741026

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 13  1  0
  9 13  2  0
  2 14  1  0
 10 14  2  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  7 19  2  0
 13 19  1  0
  8 20  2  0
 14 20  1  0
 21  5  1  1
 17 21  1  0
 22  6  1  1
 18 22  1  0
 15 23  1  0
 16 24  1  0
 11 25  1  0
 12 25  1  0
 17 26  1  1
 18 27  1  1
 19 28  1  0
 21 28  1  0
 20 29  1  0
 22 29  1  0
M  END
> <Source_Id>
D06622

> <Synonyms>
Nebivolol hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nebivolol hydrochloride (USAN)

> <Canonical_Smiles>
Cl.O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]3CCc4cc(F)ccc4O3

> <MMDid>
34928

> <Molecular_Formula>
C22H26ClF2NO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.15184311

$$$$

  SciTegic01210910592D

 52 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 36 38  1  0
 37 39  1  0
 30 41  1  0
 40 41  2  0
 40 42  1  0
 34 43  2  0
 35 44  2  0
 43 44  1  0
 42 45  1  0
 42 46  2  0
 43 47  1  0
 45 47  2  0
 44 48  1  0
 46 48  1  0
 31 49  1  0
 36 49  1  0
 37 49  1  0
 38 50  1  0
 39 50  1  0
 45 50  1  0
 41 51  1  0
 46 51  1  0
M  END
> <Source_Id>
D06623

> <Synonyms>
Olanzapine pamoate (USAN)
 Olanzapine pamoate monohydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Olanzapine pamoate (USAN)

> <Canonical_Smiles>
O.CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)O)c5O

> <MMDid>
34929

> <Molecular_Formula>
C40H38N4O7S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.246122

$$$$

  SciTegic01210910592D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  6 11  1  0
  9 12  1  0
 11 12  2  0
 13  8  1  1
 12 13  1  0
 14  8  1  1
  4 15  1  0
  5 16  1  0
 17 18  1  0
 11 19  1  0
 21  3  1  1
  7 21  1  0
 13 21  1  0
 22 10  1  1
 17 22  1  0
 20 22  1  0
 14 23  1  0
 20 23  1  0
 18 24  1  0
 21 24  1  0
 23 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  2  0
 19 28  2  0
  9 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  1
 14 31  1  0
 23 31  1  1
 17 32  1  1
 22 32  1  0
 18 33  1  1
 24 33  1  1
M  CHG  2  26  -1  34   1
M  END
> <Source_Id>
D06625

> <Synonyms>
Omtriptolide sodium (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Omtriptolide sodium (USAN)

> <Canonical_Smiles>
[Na+].CC(C)[C@]12O[C@@H]1[C@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@H]5C[C@H]7O[C@]47[C@H]2OC(=O)CCC(=O)[O-]

> <MMDid>
34930

> <Molecular_Formula>
C24H27NaO9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.15528

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  8 11  1  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
  8 18  1  0
  9 19  1  0
  1 23  1  0
  2 23  1  0
 20 23  1  0
  3 24  1  0
  4 24  1  0
  5 25  1  0
  6 25  1  0
 26  7  1  1
 12 27  2  0
 13 27  1  0
 21 27  1  0
 14 28  2  0
 15 28  1  0
 21 29  1  0
 30 16  1  1
 31 20  1  1
 10 32  1  0
 11 33  1  0
 22 34  1  0
 17 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 29 39  1  0
 31 40  1  0
 32 41  1  1
 33 42  1  1
 36 43  1  0
 38 44  1  0
 30 45  1  0
 37 46  1  0
 29 47  1  1
 22 48  1  0
 41 48  2  0
 30 49  1  0
 40 49  2  0
 31 50  1  0
 39 50  2  0
 36 51  1  1
 42 51  2  0
 37 52  1  1
 44 52  2  0
 38 53  1  1
 43 53  2  0
 18 54  1  0
 33 54  1  0
 34 54  1  0
 19 55  1  0
 32 55  1  0
 45 55  1  0
 26 56  1  0
 28 57  1  0
 34 58  2  0
 35 59  2  0
 35 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  1  0
 43 65  1  0
 44 66  1  0
 45 67  2  0
 46 68  2  0
 46 69  1  0
M  END
> <Source_Id>
D06627

> <Synonyms>
Ovemotide (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ovemotide (USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](N)Cc1ccc(O)cc1)C(=N[C@H](CCC(=O)O)C(=O)N2CCC[C@@H]2C(=NCC(=O)N3CCC[C@@H]3C(=N[C@H](C(C)C)C(=N[C@H]([C@H](C)O)C(=N[C@H](C(C)C)C(=O)O)O)O)O)O)O

> <MMDid>
34931

> <Molecular_Formula>
C46H71N9O14

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
9

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.512051

$$$$

  SciTegic01210910592D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 13 17  1  0
 12 18  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 19 23  2  0
 20 24  2  0
  1 25  1  0
 23 25  1  0
  2 26  1  0
 24 26  1  0
 17 27  1  0
 18 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
 31 34  2  0
 31 35  1  0
M  END
> <Source_Id>
D06629

> <Synonyms>
Pafuramidine maleate (USAN)
 DB289

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pafuramidine maleate (USAN)

> <Canonical_Smiles>
CON=C(N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(=NOC)N.OC(=O)\C=C/C(=O)O

> <MMDid>
34932

> <Molecular_Formula>
C24H24N4O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.164501

$$$$

  SciTegic01210910592D

 48 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  3 12  2  0
 13 15  1  0
 14 16  1  0
 17 18  1  0
  1 25  1  0
  2 25  1  0
  3 26  1  0
 19 26  2  0
  4 27  2  0
  5 27  1  0
  8 28  2  0
  9 28  1  0
  6 29  2  0
  7 29  1  0
 10 30  2  0
 11 30  1  0
 31 20  1  1
 21 31  1  0
 12 32  1  0
 19 33  1  0
 32 33  2  0
 35 22  1  1
 32 35  1  0
 26 36  1  0
 33 37  1  0
 23 38  1  0
 24 38  2  0
 23 39  2  0
 13 40  1  0
 14 40  1  0
 27 40  1  0
 15 41  1  0
 16 41  1  0
 28 41  1  0
 22 42  1  0
 24 42  1  0
 39 42  1  0
 17 43  1  0
 25 43  1  0
 34 43  1  0
 18 44  1  0
 29 44  1  0
 34 44  1  0
 34 45  2  0
 20 46  1  0
 30 46  1  0
 21 47  1  0
 35 47  1  0
 31 48  1  0
 35 48  1  0
M  END
> <Source_Id>
D06630

> <Synonyms>
Pramiconazole (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pramiconazole (USAN/INN)

> <Canonical_Smiles>
CC(C)N1CCN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4

> <MMDid>
34933

> <Molecular_Formula>
C35H39F2N7O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.3031594

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  2  8  1  0
  5  8  2  0
  3  9  1  0
  6  9  2  0
  5 10  1  0
  7 10  2  0
  6 11  1  0
  7 12  1  0
  4 13  1  0
 11 13  2  0
  8 14  1  0
 12 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 15 17  2  0
 10 18  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D06631

> <Synonyms>
Prinaberel (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prinaberel (USAN/INN)

> <Canonical_Smiles>
Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3

> <MMDid>
34934

> <Molecular_Formula>
C15H10FNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.0644722

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  4 16  2  0
  5 16  1  0
  8 16  1  0
 14 17  1  0
 15 17  2  0
  6 18  2  0
  7 18  1  0
  2 19  1  0
 17 19  1  0
  3 20  2  0
 19 21  2  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 14 24  3  0
 15 25  1  0
 21 25  1  0
  9 26  1  0
 10 26  1  0
 11 26  1  0
 12 27  1  0
 13 27  1  0
 22 27  1  0
 22 28  2  0
M  END
> <Source_Id>
D06632

> <Synonyms>
Pruvanserin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pruvanserin (USAN/INN)

> <Canonical_Smiles>
Fc1ccc(CCN2CCN(CC2)C(=O)c3cccc4c(c[nH]c34)C#N)cc1

> <MMDid>
34935

> <Molecular_Formula>
C22H21FN4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.1699392

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  4 16  2  0
  5 16  1  0
  8 16  1  0
 14 17  1  0
 15 17  2  0
  6 18  2  0
  7 18  1  0
  2 19  1  0
 17 19  1  0
  3 20  2  0
 19 21  2  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 14 24  3  0
 15 25  1  0
 21 25  1  0
  9 26  1  0
 10 26  1  0
 11 26  1  0
 12 27  1  0
 13 27  1  0
 22 27  1  0
 22 28  2  0
M  END
> <Source_Id>
D06633

> <Synonyms>
Pruvanserin hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pruvanserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.Fc1ccc(CCN2CCN(CC2)C(=O)c3cccc4c(c[nH]c34)C#N)cc1

> <MMDid>
34936

> <Molecular_Formula>
C22H22ClFN4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.14661691

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  1  0
  1 17  1  0
  2 17  1  0
 14 17  1  0
 18  3  1  1
 11 18  1  0
  8 19  2  0
 15 19  1  0
 12 20  1  0
 21 14  1  1
 16 22  1  0
 20 22  1  0
  9 23  2  0
 19 23  1  0
 15 24  2  0
 10 25  2  0
 21 26  1  0
 24 27  1  0
 13 28  2  0
 25 28  1  0
 20 29  1  1
 26 29  2  0
 21 30  1  0
 27 30  2  0
 16 31  1  0
 18 31  1  0
 22 32  2  0
 26 33  1  0
 27 34  1  0
 23 37  1  0
 24 37  1  0
 25 38  1  0
 31 38  1  0
 35 38  2  0
 36 38  2  0
M  END
> <Source_Id>
D06634

> <Synonyms>
Relacatib (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Relacatib (USAN/INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)c1oc2ccccc2c1)C(=N[C@@H]3CC[C@H](C)N(CC3=O)S(=O)(=O)c4ccccn4)O

> <MMDid>
34937

> <Molecular_Formula>
C27H32N4O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.204257

$$$$

  SciTegic01210910592D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  2 13  1  0
  3 13  1  0
  4 14  1  0
  5 14  1  0
 15  9  1  1
 11 15  1  0
  6 16  2  0
 17 12  1  1
 11 18  1  0
 19 13  1  1
 20 14  1  1
 16 21  1  0
 17 22  1  0
 19 23  1  0
 20 24  1  0
 16 25  1  0
 22 25  2  0
 17 26  1  0
 23 26  2  0
 18 27  2  0
 19 27  1  0
 20 28  1  0
 21 28  2  0
 18 29  1  0
 21 30  1  0
 22 31  1  0
 23 32  1  0
 24 33  2  0
 15 34  1  0
 24 34  1  0
 10 35  1  0
 12 36  1  0
 35 36  1  0
M  END
> <Source_Id>
D06637

> <Synonyms>
Romidepsin (USAN)
 Chromadax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Romidepsin (USAN)

> <Canonical_Smiles>
C\C=C\1/N=C(O)[C@@H]2CSSCC\C=C\[C@@H](CC(=N[C@@H](C(C)C)C(=N2)O)O)OC(=O)[C@H](N=C1O)C(C)C

> <MMDid>
34938

> <Molecular_Formula>
C24H36N4O6S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.207628

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  3  9  2  0
  1 14  1  0
 10 14  1  0
  5 15  2  0
  6 15  1  0
 11 15  1  0
  7 16  2  0
  8 16  1  0
 13 16  1  0
 11 17  1  0
 12 17  2  0
 12 18  1  0
  4 19  1  0
 18 19  2  0
 10 20  2  0
 18 21  1  0
 21 22  1  0
 13 23  3  0
 20 24  1  0
 22 24  1  0
 14 25  2  0
  9 26  1  0
 17 26  1  0
 19 26  1  0
 21 27  2  0
 22 28  2  0
 20 29  1  0
 25 29  1  0
M  END
> <Source_Id>
D06638

> <Synonyms>
Rosabulin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rosabulin (USAN)

> <Canonical_Smiles>
Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(cc3)C#N)n4ccccc24)sn1

> <MMDid>
34939

> <Molecular_Formula>
C22H16N4O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.099397

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 19 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
M  END
> <Source_Id>
D06640

> <Synonyms>
Senicapoc (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Senicapoc (USAN)

> <Canonical_Smiles>
OC(=N)C(c1ccccc1)(c2ccc(F)cc2)c3ccc(F)cc3

> <MMDid>
34940

> <Molecular_Formula>
C20H15F2NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.1121704

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
  6 15  2  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
  7 17  2  0
 15 17  1  0
 18 13  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 24  1  1
 20 25  1  1
 21 26  1  1
 23 27  2  0
  2 28  1  0
 16 28  1  0
  3 29  1  0
 23 29  1  0
 13 30  1  0
 23 30  1  0
 17 31  1  0
 22 31  1  1
 18 32  1  0
 22 32  1  0
M  END
> <Source_Id>
D06641

> <Synonyms>
Sergliflozin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sergliflozin (USAN)

> <Canonical_Smiles>
CCOC(=O)OC[C@@H]1O[C@H](Oc2ccccc2Cc3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
34941

> <Molecular_Formula>
C23H28O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.173335

$$$$

  SciTegic01210910592D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  1  0
  4  8  2  0
  3  9  1  0
  5  9  1  0
  6 10  2  0
  8 10  1  0
  4 11  1  0
  6 12  1  0
 11 12  2  0
  7 13  1  0
  5 14  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
  9 23  1  1
 13 24  2  0
 15 25  2  0
 24 25  1  0
  1 26  1  0
  7 26  1  0
 14 26  1  0
  2 27  1  0
 13 27  1  0
 15 27  1  0
 14 28  2  0
 29 33  1  0
 30 33  1  0
 31 33  1  0
 32 33  2  0
M  END
> <Source_Id>
D06645

> <Synonyms>
Sitagliptin phosphate hydrate (JAN)
 Sitagliptin phosphate (USAN)
 Sitagliptin phosphate monohydrate
 Januvia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sitagliptin phosphate hydrate (JAN)

> <Canonical_Smiles>
O.N[C@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F.OP(=O)(O)O

> <MMDid>
34942

> <Molecular_Formula>
C16H20F6N5O6P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
6

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.1055412

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 15  2  0
  6 15  1  0
 11 15  1  0
  3 16  2  0
 12 16  1  0
  7 17  2  0
  8 17  1  0
 13 18  1  0
 14 18  1  0
  4 19  2  0
 16 19  1  0
 11 20  1  0
 12 21  3  0
  9 22  1  0
 13 22  1  0
 10 23  1  0
 20 23  2  0
 17 24  1  0
 18 25  1  0
 20 26  1  0
 14 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D06646

> <Synonyms>
Epanolol (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epanolol (USAN/INN)

> <Canonical_Smiles>
OC(CNCCN=C(O)Cc1ccc(O)cc1)COc2ccccc2C#N

> <MMDid>
34943

> <Molecular_Formula>
C20H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.168857

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  2  0
  6  8  1  0
  1 12  1  0
  9 12  2  0
  2 13  1  0
  5 14  1  0
 10 14  2  0
  6 15  2  0
  9 15  1  0
  7 16  1  0
 10 17  1  0
 16 17  2  0
  8 18  2  0
 12 18  1  0
 11 19  1  0
 13 19  2  0
 16 20  1  0
  3 22  1  0
  4 22  1  0
 21 22  1  0
 14 23  1  0
 17 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 13 28  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 18 31  1  0
 22 31  1  0
 11 32  1  0
 15 32  1  0
 19 33  1  0
 20 33  1  0
M  END
> <Source_Id>
D06647

> <Synonyms>
Sodelglitazar (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodelglitazar (USAN)

> <Canonical_Smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3F)C(F)(F)F)ccc1OC(C)(C)C(=O)O

> <MMDid>
34944

> <Molecular_Formula>
C23H21F4NO3S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.0898988

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
 15 16  1  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 17 23  1  0
 18 24  2  0
 19 25  1  0
 20 26  2  0
 15 27  1  0
 16 28  1  0
 23 29  2  0
 24 29  1  0
 25 30  2  0
 26 30  1  0
  1 31  1  0
  2 31  1  0
  3 31  1  0
 23 31  1  0
  4 32  1  0
  5 32  1  0
  6 32  1  0
 24 32  1  0
  7 33  1  0
  8 33  1  0
  9 33  1  0
 25 33  1  0
 10 34  1  0
 11 34  1  0
 12 34  1  0
 26 34  1  0
 13 35  1  0
 14 35  1  0
 27 36  2  0
 27 37  1  0
 28 38  2  0
 29 39  1  0
 28 40  1  0
 30 40  1  0
 21 41  1  0
 35 41  1  0
 22 42  1  0
 35 42  1  0
M  END
> <Source_Id>
D06648
DB05399

> <Synonyms>
Succinobucol (USAN)
AGI-1067

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Succinobucol (USAN)

> <Canonical_Smiles>
CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(OC(=O)CCC(=O)O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <MMDid>
34945

> <Molecular_Formula>
C35H52O5S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.325617

$$$$

  SciTegic01210910592D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  8  2  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 17  2  1  1
 13 17  1  0
 14 17  1  0
  3 18  1  0
 10 18  2  0
 19  4  1  1
 15 19  1  0
  5 20  1  0
 15 20  2  0
 13 21  1  0
 16 22  2  0
 16 23  1  0
 11 24  1  0
 14 25  1  0
 21 26  2  0
 23 26  1  0
 19 27  1  0
 25 27  1  0
 21 28  1  0
 22 28  1  0
 20 29  1  0
 24 29  1  0
 18 30  1  0
 31 32  2  0
 12 33  1  0
 26 33  1  0
 22 34  1  0
 30 34  2  0
 23 35  2  0
 27 36  1  1
 28 37  2  0
 30 38  1  0
 31 39  1  0
  6 40  1  0
 24 40  1  1
  7 41  1  0
 25 41  1  1
 29 42  1  1
 31 42  1  0
M  END
> <Source_Id>
D06650

> <Synonyms>
Tanespimycin (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tanespimycin (USAN)

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](C)CC2=C(NCC=C)C(=O)C=C(N=C(O)\C(=C\C=C/[C@@H](OC)[C@H](OC(=N)O)\C(=C\[C@@H](C)[C@@H]1O)\C)\C)C2=O

> <MMDid>
34946

> <Molecular_Formula>
C31H43N3O8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.305017

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  2 11  2  0
  7 11  1  0
  7 12  2  0
  2 13  1  0
  8 13  1  1
 12 13  1  0
  1 14  1  0
  4 15  1  1
  5 16  1  1
  3 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D06651

> <Synonyms>
Taribavirin hydrochloride (USAN)
 Viramidine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Taribavirin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.NC(=N)c1ncn(n1)[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O

> <MMDid>
34947

> <Molecular_Formula>
C8H14ClN5O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.07343271

$$$$

  SciTegic01210910592D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3 15  1  0
  4 15  1  0
  9 15  1  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
  7 19  1  0
  8 19  1  0
 17 19  1  0
 18 19  1  0
  9 20  1  0
 11 20  1  0
 12 20  1  0
 10 21  1  0
 13 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D06652
DB06200

> <Synonyms>
Tedisamil (USAN)
Tedisamil

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tedisamil (USAN)

> <Canonical_Smiles>
C(C1CC1)N2CC3CN(CC4CC4)CC(C2)C35CCCC5

> <MMDid>
34948

> <Molecular_Formula>
C19H32N2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.256548

$$$$

  SciTegic01210910592D

 66 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3 15  1  0
  4 15  1  0
  9 15  1  0
  5 16  1  0
  6 16  1  0
 10 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
  7 19  1  0
  8 19  1  0
 17 19  1  0
 18 19  1  0
  9 20  1  0
 11 20  1  0
 12 20  1  0
 10 21  1  0
 13 21  1  0
 14 21  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 22 28  1  0
 23 29  1  0
 24 36  1  0
 25 36  1  0
 30 36  1  0
 26 37  1  0
 27 37  1  0
 31 37  1  0
 32 38  1  0
 34 38  1  0
 33 39  1  0
 35 39  1  0
 28 40  1  0
 29 40  1  0
 38 40  1  0
 39 40  1  0
 30 41  1  0
 32 41  1  0
 33 41  1  0
 31 42  1  0
 34 42  1  0
 35 42  1  0
 43 44  2  0
 43 45  1  0
 44 46  1  0
 45 47  2  0
 45 48  1  0
 46 49  2  0
 46 50  1  0
 51 52  2  0
 51 53  1  0
 52 54  1  0
 53 55  2  0
 53 56  1  0
 54 57  2  0
 54 58  1  0
 59 60  2  0
 59 61  1  0
 60 62  1  0
 61 63  2  0
 61 64  1  0
 62 65  2  0
 62 66  1  0
M  END
> <Source_Id>
D06653

> <Synonyms>
Tedisamil sesquifumarate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tedisamil sesquifumarate (USAN)

> <Canonical_Smiles>
OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.C(C1CC1)N2CC3CN(CC4CC4)CC(C2)C35CCCC5.C(C6CC6)N7CC8CN(CC9CC9)CC(C7)C8%10CCCC%10

> <MMDid>
34949

> <Molecular_Formula>
C50H76N4O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
924.545976

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  8  1  0
  8  2  1  1
  5  8  1  0
  9  3  1  1
  7  9  1  0
 10  5  1  1
  6 10  1  0
  9 10  1  0
  6 11  1  0
  4 12  1  0
 11 13  1  1
  7 14  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 18  1  0
 13 19  2  0
 13 20  1  0
M  END
> <Source_Id>
D06656

> <Synonyms>
Tezampanel (USAN)
 Tezampanel hydrate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tezampanel (USAN)

> <Canonical_Smiles>
O.OC(=O)[C@H]1C[C@@H]2C[C@H](CCc3nn[nH]n3)CC[C@@H]2CN1

> <MMDid>
34950

> <Molecular_Formula>
C13H23N5O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.18009

$$$$

  SciTegic01210910592D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 14  2  0
 13 15  2  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  3 19  1  0
  4 20  1  0
 13 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  1  0
  9 23  1  0
 10 24  1  0
 14 25  1  0
 23 25  2  0
 15 26  1  0
 24 26  2  0
 11 27  1  0
 21 28  2  0
 24 28  1  0
 22 29  2  0
 23 29  1  0
 19 30  2  0
 20 31  2  0
 27 32  2  0
 27 33  1  0
 28 34  1  0
 17 35  1  0
 25 35  1  0
 16 36  1  0
 29 36  1  0
 18 37  1  0
 26 37  1  0
M  END
> <Source_Id>
D06659

> <Synonyms>
Tipelukast (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tipelukast (USAN)

> <Canonical_Smiles>
CCCc1c(O)c(ccc1SCCCOc2ccc(C(=O)C)c(OCCCC(=O)O)c2CCC)C(=O)C

> <MMDid>
34951

> <Molecular_Formula>
C29H38O7S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.233826

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  1  0
 12  4  1  1
 10 12  1  0
 13  5  1  1
 12 13  1  0
  6 14  2  0
 13 14  1  0
 11 15  2  0
 14 15  1  0
  7 16  1  0
  9 16  1  0
  8 17  1  0
 10 17  1  0
 15 17  1  0
M  END
> <Source_Id>
D06660

> <Synonyms>
Vabicaserin hydrochloride (USAN)
 SCA 136

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vabicaserin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.C1C[C@@H]2CN3CCNCc4cccc([C@@H]2C1)c34

> <MMDid>
34952

> <Molecular_Formula>
C15H21ClN2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13932571

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 11 12  1  0
  8 14  2  0
 13 14  1  0
  9 15  1  0
 13 15  2  0
 10 16  2  0
 14 16  1  0
 16 17  1  0
 15 18  1  0
 17 18  2  0
  2 19  1  0
  3 19  1  0
 11 19  1  0
 12 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D06661

> <Synonyms>
Dimethisoquin hydrochloride (USAN)
 Quinisocaine hydrochloride

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethisoquin hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CCCCc1cc2ccccc2c(OCCN(C)C)n1

> <MMDid>
34953

> <Molecular_Formula>
C17H25ClN2O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.16554071

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
  3 12  2  0
  5 12  1  0
  4 13  2  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
  6 17  1  0
  7 17  1  0
 13 17  1  0
 16 17  1  0
 15 18  2  0
  8 19  1  0
  9 19  1  0
 11 20  1  0
 16 20  2  0
 10 21  1  0
 14 21  1  0
 16 21  1  0
 15 22  1  0
M  END
> <Source_Id>
D06662

> <Synonyms>
Vapitadine dihydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vapitadine dihydrochloride (USAN)

> <Canonical_Smiles>
Cl.Cl.OC(=N)c1cnc2n1CCc3ccccc3C24CCNCC4

> <MMDid>
34954

> <Molecular_Formula>
C17H22Cl2N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.11706642

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
  5 16  2  0
  9 16  1  0
  6 17  1  0
  7 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 15 19  1  0
 13 20  2  0
 14 20  1  0
  8 21  2  0
 16 21  1  0
 22 17  1  1
 18 22  1  0
 22 23  1  0
 19 24  2  0
 21 24  1  0
 23 25  2  0
 23 26  1  0
 15 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D06664

> <Synonyms>
Veliflapon (USAN/INN)
 Bay X 1005

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Veliflapon (USAN/INN)

> <Canonical_Smiles>
OC(=O)[C@@H](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2

> <MMDid>
34955

> <Molecular_Formula>
C23H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.167794

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 11  1  0
 10 12  1  0
  7 15  1  0
 10 15  1  0
 13 15  2  0
  9 16  1  0
 14 16  1  0
  5 17  1  0
  6 18  1  0
 17 18  1  0
  8 19  1  0
 13 20  1  0
 19 20  2  0
 11 21  1  0
 14 21  1  0
 17 21  1  1
 16 22  1  1
  1 23  1  0
 19 23  1  0
  2 24  1  0
 20 24  1  0
 12 25  1  0
 18 25  1  1
M  END
> <Source_Id>
D06665

> <Synonyms>
Vernakalant hydrochloride (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vernakalant hydrochloride (USAN)

> <Canonical_Smiles>
Cl.COc1ccc(CCO[C@H]2CCCC[C@@H]2N3CC[C@H](O)C3)cc1OC

> <MMDid>
34956

> <Molecular_Formula>
C20H32ClNO4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.20198671

$$$$

  SciTegic01210910592D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
  7 21  2  0
  8 21  1  0
 11 22  1  0
 12 22  1  0
 23  9  1  1
 17 23  1  0
 24 10  1  1
 18 24  1  0
 17 25  1  0
 18 25  1  0
 26 13  1  1
 21 26  1  0
 19 27  1  0
 22 28  1  0
 14 29  1  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 26 32  1  0
 28 32  2  0
 20 33  2  0
 27 34  2  0
 33 34  1  0
 16 35  1  0
 23 35  1  0
 24 35  1  0
 20 36  1  0
 25 36  1  0
 27 36  1  0
 28 37  1  0
M  END
> <Source_Id>
D06670

> <Synonyms>
Maraviroc (JAN/INN)
 Selzentry (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Maraviroc (JAN/INN)

> <Canonical_Smiles>
CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](N=C(O)C4CCC(F)(F)CC4)c5ccccc5

> <MMDid>
34957

> <Molecular_Formula>
C29H41F2N5O

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.3279164

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 12  6  1  1
 11 12  1  0
  4 13  2  0
  8 14  1  0
 13 14  1  0
 15 10  1  1
 12 15  1  0
  5 16  2  0
 13 16  1  0
 17 10  1  1
  7 18  1  0
 15 19  1  0
 18 19  1  0
 14 20  2  0
 17 20  1  0
 19 21  1  1
 16 22  1  0
 20 22  1  0
  9 23  1  0
 11 23  1  0
 17 23  1  0
 18 24  1  1
 21 25  2  0
  1 26  1  0
 21 26  1  0
M  END
> <Source_Id>
D06671

> <Synonyms>
Yohimbine hydrochloride (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Yohimbine hydrochloride (USP)

> <Canonical_Smiles>
Cl.COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12

> <MMDid>
34958

> <Molecular_Formula>
C21H27ClN2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.17102071

$$$$

  SciTegic01210910592D

 85 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  7 28  2  0
  8 28  1  0
 19 28  1  0
 11 29  2  0
 12 29  1  0
 20 29  1  0
 13 30  2  0
 14 30  1  0
  9 31  1  0
 32 15  1  1
 33 19  1  1
 34 20  1  1
 35 21  1  1
 26 36  1  0
 27 37  1  0
 10 38  1  0
 16 39  1  0
 21 40  1  0
 23 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 31 45  1  0
 32 46  1  0
 33 47  1  0
 34 48  1  0
 35 49  1  0
 36 50  1  0
 38 51  1  1
 37 52  1  1
 17 53  1  0
 22 54  1  0
 39 55  2  0
 40 56  2  0
 41 57  2  0
 24 58  1  0
 42 58  2  0
 25 59  1  0
 43 59  2  0
 23 60  1  0
 45 60  2  0
 36 61  1  1
 44 61  2  0
 32 62  1  0
 47 62  2  0
 31 63  1  0
 51 63  2  0
 33 64  1  0
 48 64  2  0
 34 65  1  0
 50 65  2  0
 35 66  1  0
 46 66  2  0
 37 67  1  0
 49 67  2  0
 18 68  1  0
 38 68  1  0
 52 68  1  0
 30 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
 43 74  1  0
 44 75  1  0
 45 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  1  0
 52 83  2  0
 26 84  1  0
 27 85  1  0
 84 85  1  0
M  END
> <Source_Id>
D06672

> <Synonyms>
Terlipressin (USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terlipressin (USAN/INN)

> <Canonical_Smiles>
NCCCCC(N=C(O)[C@H]1CCCN1C(=O)[C@H]2CSSC[C@@H](N=C(O)CN=C(O)CN=C(O)CN)C(=N[C@H](Cc3ccc(O)cc3)C(=N[C@H](Cc4ccccc4)C(=N[C@H](CCC(=N)O)C(=N[C@H](CC(=N)O)C(=N2)O)O)O)O)O)C(=NCC(=N)O)O

> <MMDid>
34959

> <Molecular_Formula>
C52H74N16O15S2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
16

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1226.496101

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 15 19  1  0
 19 17  1  1
 20  2  1  1
  7 20  1  0
 13 20  1  0
 19 20  1  0
 21  3  1  1
 10 21  1  0
 16 21  1  0
 12 22  1  0
 18 22  1  0
 21 22  1  0
 11 23  1  0
 14 24  2  0
 17 25  2  0
 18 26  2  0
 22 27  1  1
M  END
> <Source_Id>
D06673

> <Synonyms>
Meprednisone (USP/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meprednisone (USP/INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
34960

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910592D

 50 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 14 17  1  0
 15 18  2  0
 16 20  2  0
 19 21  2  0
 22 23  1  0
  8 27  1  0
 14 27  2  0
 15 27  1  0
 16 28  1  0
 24 28  2  0
 26 28  1  0
  9 29  2  0
 10 29  1  0
 11 30  2  0
 12 30  1  0
 17 31  2  0
 18 31  1  0
 19 32  1  0
 25 32  2  0
 13 33  1  0
 25 34  1  0
 33 34  1  0
 20 35  1  0
 24 36  1  0
 35 36  2  0
 21 37  1  0
 34 37  2  0
 22 38  1  0
 33 38  2  0
 29 39  1  0
 30 39  1  0
 31 40  1  0
 32 41  1  0
 35 42  1  0
 36 43  1  0
 23 44  1  0
 37 45  1  0
 38 45  1  0
 39 45  1  0
 40 46  1  0
 40 47  2  0
 26 50  1  0
 44 50  1  0
 48 50  2  0
 49 50  2  0
M  END
> <Source_Id>
D06674

> <Synonyms>
Efipladib (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efipladib (USAN)

> <Canonical_Smiles>
OC(=O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c4ccccc4)c5ccccc5)c6ccc(Cl)cc26)cc1

> <MMDid>
34961

> <Molecular_Formula>
C40H35Cl3N2O4S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.13831213

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  4 13  1  0
  6 14  1  1
  9 15  1  0
 10 16  2  0
  7 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D06675

> <Synonyms>
Telbivudine (USAN/INN)
 Tyzeka (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Telbivudine (USAN/INN)

> <Canonical_Smiles>
CC1=CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O

> <MMDid>
34962

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 14 18  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
 12 21  1  0
  9 22  1  0
 15 22  2  0
 13 23  1  0
 19 23  2  0
 16 24  1  0
 20 24  1  0
 10 25  2  0
 17 26  2  0
 25 26  1  0
  4 27  1  0
 18 27  1  0
 19 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 10 32  1  0
 17 32  1  0
M  END
> <Source_Id>
D06676

> <Synonyms>
Raltegravir (INN)
 MK-0518

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Raltegravir (INN)

> <Canonical_Smiles>
CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=NCc3ccc(F)cc3)O)O

> <MMDid>
34963

> <Molecular_Formula>
C20H21FN6O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.1557472

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1 12  1  0
  2 12  1  0
  5 13  1  0
  7 13  1  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
 10 16  2  0
  6 17  2  0
  9 18  1  0
 15 18  2  0
 11 19  1  0
 12 19  1  0
  9 20  2  0
 14 20  1  0
 13 21  2  0
 17 21  1  0
 15 22  1  0
 16 22  1  0
 16 23  1  0
 17 24  1  0
 21 25  1  0
 10 26  1  0
 18 26  1  0
 19 26  1  0
 11 27  1  0
 22 28  2  0
 23 29  2  0
 23 30  1  0
  3 31  1  0
 20 31  1  0
M  END
> <Source_Id>
D06677

> <Synonyms>
Elvitegravir
 GS-9137

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Elvitegravir

> <Canonical_Smiles>
COc1cc2N(C=C(C(=O)O)C(=O)c2cc1Cc3cccc(Cl)c3F)C(CO)C(C)C

> <MMDid>
34964

> <Molecular_Formula>
C23H23ClFNO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.12487991

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  9  1  0
  7 10  1  0
  8 11  2  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  5 16  1  0
 12 16  2  0
  4 17  1  0
  6 18  1  0
 12 19  1  0
 18 19  2  0
 17 20  2  0
 17 21  1  0
  1 22  1  0
  2 22  1  0
 14 22  1  0
 18 22  1  0
 10 23  2  0
 11 23  1  0
  9 24  2  0
 20 24  1  0
 13 25  1  0
 20 25  1  0
 14 26  1  0
 19 26  1  0
 16 27  1  0
 21 27  2  0
 21 28  1  0
M  END
> <Source_Id>
D06678

> <Synonyms>
Motesanib
 AMG 706

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Motesanib

> <Canonical_Smiles>
CC1(C)CNc2cc(ccc12)N=C(O)c3cccnc3NCc4ccncc4

> <MMDid>
34965

> <Molecular_Formula>
C22H23N5O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.19026

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  2 15  1  0
  6 16  1  0
 12 16  2  0
  8 17  1  0
 12 17  1  0
 18  7  1  1
 19  9  1  1
 18 19  1  0
 13 20  1  0
 14 21  1  0
  5 22  1  0
 23 18  1  1
 20 23  1  0
 24  3  1  1
 10 24  1  0
 16 24  1  0
 23 24  1  0
 25  4  1  1
 13 25  1  0
 19 25  1  0
 11 26  1  0
 21 26  1  0
 25 26  1  0
 15 27  2  0
 17 28  2  0
 20 29  1  1
 21 30  2  0
 22 31  2  0
 14 32  1  0
 15 32  1  0
 22 33  1  0
 26 33  1  1
M  END
> <Source_Id>
D06876

> <Synonyms>
Hydrocortisone aceponate (INN)
 Efficort (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hydrocortisone aceponate (INN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1(CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)COC(=O)C

> <MMDid>
34966

> <Molecular_Formula>
C26H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.246105

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  CHG  2  22   1  26  -1
M  END
> <Source_Id>
D06877

> <Synonyms>
Oxyphenonium bromide (INN)
 Antrenyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxyphenonium bromide (INN)

> <Canonical_Smiles>
[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
34967

> <Molecular_Formula>
C21H34BrNO3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.1722066

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 17 20  1  0
 18 20  1  0
 19 20  2  0
  1 21  1  0
  2 21  1  0
 15 21  1  0
 16 21  1  0
 22 26  1  0
 23 27  1  0
 24 27  2  0
 25 27  2  0
 26 27  1  0
M  CHG  2  21   1  23  -1
M  END
> <Source_Id>
D06878
DB00729

> <Synonyms>
Diphemanil metilsulfate (INN)
 Diphemanil methylsulfate
 Prantal (TN)
Diphemanil Methylsulfate

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Diphemanil metilsulfate (INN)

> <Canonical_Smiles>
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c3ccccc3)CC1

> <MMDid>
34968

> <Molecular_Formula>
C21H27NO4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.16608

$$$$

  SciTegic01210910592D

 57 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 21  1  1  1
 22  2  1  1
 23  3  1  1
  4 24  1  0
 15 25  2  0
 20 25  1  0
 26  7  1  1
 16 26  1  0
  9 27  1  0
 16 27  1  0
 11 28  1  0
 28 25  1  1
 29 10  1  1
 30  8  1  1
 29 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 33 38  1  0
 22 39  1  0
 31 39  1  0
 23 40  1  0
 32 40  1  0
 41  5  1  1
 12 41  1  0
 26 41  1  0
 29 41  1  0
 42  6  1  1
 13 42  1  0
 28 42  1  0
 14 43  1  0
 30 43  1  0
 42 43  1  0
 24 44  2  0
 31 45  1  1
 32 46  1  1
 34 47  2  0
 38 48  1  1
 43 49  1  1
 20 50  1  0
 34 50  1  0
 21 51  1  0
 37 51  1  0
 22 52  1  0
 35 52  1  0
 23 53  1  0
 36 53  1  0
 24 54  1  0
 33 54  1  1
 27 55  1  1
 35 55  1  1
 36 56  1  1
 39 56  1  1
 37 57  1  1
 40 57  1  1
M  END
> <Source_Id>
D06881

> <Synonyms>
Acetyldigitoxin (INN)
 Acylanid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetyldigitoxin (INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](OC(=O)C)[C@H]1O)O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C

> <MMDid>
34969

> <Molecular_Formula>
C43H66O14

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.44526

$$$$

  SciTegic01210910592D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  9 10  1  0
  3 12  1  0
  4 12  1  0
 11 12  1  0
  6 13  1  0
  8 13  1  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 14 18  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
 18 19  1  0
M  CHG  2  15  -1  20   1
M  END
> <Source_Id>
D06882

> <Synonyms>
Sodium tetradecyl sulfate (INN)
 Sotradecol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium tetradecyl sulfate (INN)

> <Canonical_Smiles>
[Na+].CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]

> <MMDid>
34970

> <Molecular_Formula>
C14H29NaO4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.168426

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
 10 13  1  0
 11 13  2  0
  4 14  1  0
  8 14  2  0
  2 15  1  0
 13 15  1  0
  5 16  1  0
  3 17  2  0
  8 18  1  0
 16 18  2  0
  9 19  1  0
 16 19  1  0
 15 20  2  0
 17 20  1  0
 14 21  1  0
 17 22  1  0
 18 23  1  0
  6 24  1  0
 12 24  2  0
  7 25  1  0
  9 25  1  0
 12 25  1  0
 10 26  1  0
 19 26  1  0
 11 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D06883
DB01153

> <Synonyms>
Sertaconazole (INN)
Sertaconazole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Sertaconazole (INN)

> <Canonical_Smiles>
Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1

> <MMDid>
34971

> <Molecular_Formula>
C20H15Cl3N2OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.99706713

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  4  8  1  0
  6  9  1  0
  5 10  1  0
  7 13  1  0
 14 11  1  1
 15 11  1  1
  8 16  1  0
  9 17  2  0
 13 18  2  0
 17 18  1  0
 14 19  1  0
 15 21  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  1  0
 16 27  1  0
 28  1  1  1
 13 28  1  0
 14 28  1  0
 15 29  1  0
 24 29  1  0
 25 29  1  0
 16 30  1  1
 10 31  1  0
 12 31  1  0
 12 32  1  0
 26 32  2  0
  2 33  1  0
  3 33  1  0
 21 33  1  1
 17 34  1  0
 22 35  2  0
 23 36  1  0
 24 37  1  0
 25 38  2  0
 26 39  1  0
 27 40  2  0
 27 41  1  0
 28 42  1  0
 29 43  1  1
M  END
> <Source_Id>
D06884

> <Synonyms>
Lymecycline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lymecycline (INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=NCNCCCC[C@@H](N)C(=O)O)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
34972

> <Molecular_Formula>
C29H38N4O10

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.258796

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  8  6  1  1
  9  6  1  1
  4 10  1  0
  5 11  1  0
  8 12  1  0
 11 13  2  0
 10 15  2  0
 13 15  1  0
  9 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  2  0
 16 18  1  0
 12 19  2  0
 14 20  1  0
 14 21  1  0
 22  1  1  1
  8 22  1  0
 15 22  1  0
  9 23  1  0
 19 23  1  0
 20 23  1  0
 10 24  1  0
  7 25  1  0
 21 25  2  0
  2 26  1  0
  3 26  1  0
 16 26  1  1
  7 27  1  0
 11 28  1  0
 17 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 21 33  1  0
 22 34  1  0
 23 35  1  1
M  END
> <Source_Id>
D06885

> <Synonyms>
Clomocycline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomocycline (INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=NCO)O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O

> <MMDid>
34973

> <Molecular_Formula>
C23H25ClN2O9

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.12486071

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  5  7  1  0
  6 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
D06887

> <Synonyms>
Talbutal (INN)
 Lotusate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talbutal (INN)

> <Canonical_Smiles>
CCC(C)C1(CC=C)C(=NC(=O)N=C1O)O

> <MMDid>
34974

> <Molecular_Formula>
C11H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.116093

$$$$

  SciTegic01210910592D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  5  9  1  0
  4 11  1  0
  5 12  1  0
 10 13  1  0
 14 19  1  0
 16 19  2  0
  6 20  2  0
 19 20  1  0
  7 21  2  0
 20 21  1  0
  8 22  1  0
 14 23  1  0
 15 24  1  0
 18 25  1  0
  9 26  1  0
 10 27  1  0
 17 28  1  0
 15 29  1  0
 23 30  1  0
 26 30  1  0
 25 31  1  0
 22 32  1  0
 24 33  1  0
 31 36  2  0
 34 37  2  0
 34 38  1  0
 11 39  1  0
 34 39  1  0
 16 40  1  0
 21 40  1  0
 17 41  1  0
 32 41  2  0
 22 42  1  0
 27 42  2  0
 24 43  1  0
 28 43  2  0
 23 44  1  0
 33 44  2  0
 25 45  1  0
 35 45  2  0
 12 46  1  0
 26 46  1  0
 35 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  2  0
 29 50  1  0
 30 51  2  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
 13 56  1  0
 18 57  1  0
 56 57  1  0
M  END
> <Source_Id>
D06888

> <Synonyms>
Eptifibatide (INN)
 Integrilin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eptifibatide (INN)

> <Canonical_Smiles>
NC(=N)NCCCCC1N=C(O)CCSSCC(N=C(O)N2CCCC2C(=O)C(Cc3c[nH]c4ccccc34)N=C(O)C(CC(=O)O)N=C(O)CN=C1O)C(=N)O

> <MMDid>
34975

> <Molecular_Formula>
C35H49N11O9S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
11

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.315616

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  2  0
  1  8  1  0
  5  8  1  0
  8  6  1  1
  2  9  1  0
  3  9  1  0
  4 10  1  0
  5 10  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 12 17  1  0
 12 18  1  0
 14 18  1  0
 13 19  2  0
 14 19  1  0
  7 20  1  0
 10 20  1  1
 13 20  1  0
  6 21  1  0
M  END
> <Source_Id>
D07057

> <Synonyms>
Abacavir (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Abacavir (INN)

> <Canonical_Smiles>
OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(NC4CC4)NC(=N)N=C23

> <MMDid>
34976

> <Molecular_Formula>
C14H18N6O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.154209

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
M  END
> <Source_Id>
D07058

> <Synonyms>
Acamprosate (INN)
 Aotal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acamprosate (INN)

> <Canonical_Smiles>
CC(=NCCCS(=O)(=O)O)O

> <MMDid>
34977

> <Molecular_Formula>
C5H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.04088

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  9  1  0
  5  9  1  0
  7  9  1  0
  9 10  1  0
  6 11  2  0
  8 11  1  0
  7 12  2  0
  8 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
M  END
> <Source_Id>
D07059

> <Synonyms>
Acecarbromal (INN)
 Paxarel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acecarbromal (INN)

> <Canonical_Smiles>
CCC(Br)(CC)C(=NC(=O)N=C(C)O)O

> <MMDid>
34978

> <Molecular_Formula>
C9H15BrN2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.0266056

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  9 16  1  0
 11 16  1  0
 14 17  2  0
 14 18  1  0
 12 21  1  0
 13 21  1  0
 19 21  2  0
 20 21  2  0
M  CHG  2  18  -1  22   1
M  END
> <Source_Id>
D07061

> <Synonyms>
Acediasulfone sodium (INN)
 Dermac jabon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acediasulfone sodium (INN)

> <Canonical_Smiles>
[Na+].Nc1ccc(cc1)S(=O)(=O)c2ccc(NCC(=O)[O-])cc2

> <MMDid>
34979

> <Molecular_Formula>
C14H13N2NaO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.049374

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4 10  2  0
  7 10  1  0
  1 11  1  0
  7 11  1  0
  9 11  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
  3 13  1  0
  4 13  1  0
  6 13  1  0
  5 14  2  0
  5 15  1  0
  8 16  2  0
  9 17  2  0
 18 19  1  0
 20 21  1  0
 18 22  1  0
 20 22  1  0
 19 23  1  0
 21 23  1  0
M  END
> <Source_Id>
D07062

> <Synonyms>
Acefylline piperazine (INN)
 Epicophylline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acefylline piperazine (INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CC(=O)O)c2C1=O.C3CNCCN3

> <MMDid>
34980

> <Molecular_Formula>
C13H20N6O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.154604

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  END
> <Source_Id>
D07063

> <Synonyms>
Aceglutamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aceglutamide (INN)

> <Canonical_Smiles>
CC(=N[C@H](CCC(=N)O)C(=O)O)O

> <MMDid>
34981

> <Molecular_Formula>
C7H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.079708

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
  4 14  2  0
 10 15  1  0
 12 15  1  0
  5 16  2  0
 14 16  1  0
 15 17  1  0
 14 18  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 11 21  2  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 20 25  2  0
 16 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D07064

> <Synonyms>
Acenocoumarol (INN)
 Acenocoumarin
 Mini-sintrom (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acenocoumarol (INN)

> <Canonical_Smiles>
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccc(cc3)N(=O)=O

> <MMDid>
34982

> <Molecular_Formula>
C19H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.089939

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
  1 14  1  0
  9 15  1  0
 13 15  2  0
 14 15  1  0
  7 16  2  0
 13 17  1  0
  8 18  2  0
 16 18  1  0
 10 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 11 20  1  0
 12 21  1  0
 16 21  1  0
 17 21  1  0
 14 22  2  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07065
DB01614

> <Synonyms>
Acepromazine (INN)
 Concentrat vo34 (TN)
Acepromazine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Acepromazine (INN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C

> <MMDid>
34983

> <Molecular_Formula>
C19H22N2OS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.145284

$$$$

  SciTegic01210910592D

  6  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  1  0
M  CHG  2   3  -1   5   1
M  END
> <Source_Id>
D07066

> <Synonyms>
Sodium perborate monohydrate (USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium perborate monohydrate (USAN)

> <Canonical_Smiles>
O.[Na+].[O-]OB=O

> <MMDid>
34984

> <Molecular_Formula>
BH2NaO4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.998017

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
 10 12  1  0
 11 13  1  0
  8 19  1  0
 12 19  1  0
 14 19  1  0
  9 20  1  0
 13 20  1  0
 15 20  1  0
  5 21  1  0
 16 21  1  0
 17 21  1  0
 21 22  1  0
 14 23  1  0
 16 23  1  0
 18 23  1  0
 15 24  1  0
 17 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D07068

> <Synonyms>
Hexetidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexetidine (INN)

> <Canonical_Smiles>
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1

> <MMDid>
34985

> <Molecular_Formula>
C21H45N3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.361347

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 18 20  1  0
 19 21  1  0
 15 23  2  0
 16 23  1  0
 22 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 22 24  1  0
 20 25  1  0
 21 26  1  0
M  CHG  2  24   1  27  -1
M  END
> <Source_Id>
D07069

> <Synonyms>
Benzoxonium chloride (INN)
 Bialcol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzoxonium chloride (INN)

> <Canonical_Smiles>
[Cl-].CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1

> <MMDid>
34986

> <Molecular_Formula>
C23H42ClNO2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.29040671

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Br  0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 16  1  0
 10 17  1  0
 15 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 15 22  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 21 25  1  0
M  CHG  2  24   1  25  -1
M  END
> <Source_Id>
D07070

> <Synonyms>
Fenpiverinium bromide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenpiverinium bromide (INN)

> <Canonical_Smiles>
Br.C[N+]1(CCC(C(=N)[O-])(c2ccccc2)c3ccccc3)CCCCC1

> <MMDid>
34987

> <Molecular_Formula>
C22H29BrN2O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.1463256

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  5  1  1
  8  6  1  1
  7  9  1  0
  8 10  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  1
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  1 25  1  0
 13 25  2  0
 14 25  2  0
 21 25  1  0
  2 26  1  0
 15 26  2  0
 16 26  2  0
 22 26  1  0
  3 27  1  0
 17 27  2  0
 18 27  2  0
 23 27  1  0
  4 28  1  0
 19 28  2  0
 20 28  2  0
 24 28  1  0
M  END
> <Source_Id>
D07071

> <Synonyms>
Mannosulfan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mannosulfan (INN)

> <Canonical_Smiles>
CS(=O)(=O)OC[C@H](OS(=O)(=O)C)[C@H](O)[C@@H](O)[C@H](COS(=O)(=O)C)OS(=O)(=O)C

> <MMDid>
34988

> <Molecular_Formula>
C10H22O14S4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.989244

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 15  1  0
  9 15  2  0
 10 15  1  0
  4 16  2  0
 11 16  1  0
  5 17  2  0
 13 17  1  0
  6 18  1  0
  9 19  1  0
 18 19  2  0
 12 20  2  0
  7 21  1  0
 20 21  1  0
 10 22  1  0
 20 22  1  0
  1 23  1  0
  2 23  1  0
 11 23  1  0
 12 24  1  0
 24 25  2  0
 24 26  2  0
 14 27  1  0
 18 27  1  0
 14 28  1  0
 19 28  1  0
 16 29  1  0
 17 29  1  0
  8 30  1  0
 13 30  1  0
M  END
> <Source_Id>
D07072

> <Synonyms>
Niperotidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Niperotidine (INN)

> <Canonical_Smiles>
CN(C)Cc1oc(CSCCN\C(=C/N(=O)=O)\NCc2ccc3OCOc3c2)cc1

> <MMDid>
34989

> <Molecular_Formula>
C20H26N4O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.162392

$$$$

  SciTegic01210910592D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 14  2  0
 19  1  1  1
 15 19  1  0
  7 20  1  0
  8 20  1  0
  9 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  2  0
 13 23  1  0
 16 23  1  0
 24 12  1  1
 25 15  1  1
 24 25  1  0
 17 26  1  0
 18 27  1  0
 20 28  1  0
 21 29  1  0
 30  2  1  1
 14 30  1  0
 22 30  1  0
 31  3  1  1
 17 31  1  0
 25 31  1  0
 24 32  1  0
 26 32  1  0
 30 32  1  0
 19 33  1  0
 27 33  1  0
 31 33  1  0
 32 34  1  1
 23 35  2  0
 26 36  1  1
 27 37  2  0
 28 38  2  0
 29 39  2  0
 18 40  1  0
 28 40  1  0
 29 41  1  0
 33 41  1  1
M  END
> <Source_Id>
D07073

> <Synonyms>
Dexamethasone cipecilate (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone cipecilate (JAN/INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)C5CC5)C(=O)COC(=O)C6CCCCC6

> <MMDid>
34990

> <Molecular_Formula>
C33H43FO7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.2992832

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
M  END
> <Source_Id>
D07074

> <Synonyms>
Acexamic acid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acexamic acid (INN)

> <Canonical_Smiles>
CC(=NCCCCCC(=O)O)O

> <MMDid>
34991

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  3  9  2  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
 10 13  2  0
 11 13  1  0
  4 14  1  0
 13 15  1  0
 14 15  2  0
  9 16  1  0
 10 16  1  0
 14 16  1  0
  1 19  1  0
 12 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D07075

> <Synonyms>
Zolimidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zolimidine (INN)

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(cc1)c2cn3ccccc3n2

> <MMDid>
34992

> <Molecular_Formula>
C14H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.061949

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 13 14  1  0
 12 15  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 18 20  1  0
  5 21  1  0
  6 21  1  0
 14 21  1  0
 19 22  2  0
 15 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07076

> <Synonyms>
Camylofin (INN)
 Anafortan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Camylofin (INN)

> <Canonical_Smiles>
CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1

> <MMDid>
34993

> <Molecular_Formula>
C19H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.246378

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  1 15  1  0
 14 15  2  0
  2 16  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 19 20  1  0
 17 22  1  0
 18 22  1  0
 19 22  1  0
 15 23  1  0
 21 23  2  0
 16 24  2  0
 21 24  1  0
 20 25  2  0
 20 26  1  0
  3 27  1  0
 22 27  1  0
 19 28  1  1
 21 28  1  0
M  END
> <Source_Id>
D07077

> <Synonyms>
Ambrisentan (JAN/INN)
 Letairis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambrisentan (JAN/INN)

> <Canonical_Smiles>
COC([C@@H](Oc1nc(C)cc(C)n1)C(=O)O)(c2ccccc2)c3ccccc3

> <MMDid>
34994

> <Molecular_Formula>
C22H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.157958

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  3 16  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 18 19  1  1
 14 20  1  0
 17 20  1  0
 18 20  1  0
  4 21  1  0
  5 21  1  0
 15 21  1  0
 19 22  2  0
 20 23  1  1
 16 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D07078

> <Synonyms>
Rociverine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rociverine (INN)

> <Canonical_Smiles>
CCN(CC)CC(C)OC(=O)[C@@H]1CCCC[C@]1(O)C2CCCCC2

> <MMDid>
34995

> <Molecular_Formula>
C20H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.277344

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 16  2  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
  1 19  1  0
  2 19  1  0
 15 19  1  0
 16 20  1  0
 17 20  1  0
 18 20  1  0
  3 21  1  0
  4 21  1  0
 19 21  1  0
 18 22  2  0
 20 23  1  0
 15 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D07079

> <Synonyms>
Difemerine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difemerine (INN)

> <Canonical_Smiles>
CN(C)C(C)(C)COC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
34996

> <Molecular_Formula>
C20H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.183444

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4 12  1  0
  5 12  1  0
  7 12  1  0
  4 13  1  0
  6 13  1  0
  8 13  1  0
  2 14  1  0
 14  9  1  1
 10 15  1  0
  5 16  1  0
  6 16  1  0
 11 16  1  0
  7 17  1  0
  8 17  1  0
 11 17  1  0
  9 18  3  0
 10 19  1  0
 16 19  1  0
  3 20  1  0
 14 20  1  0
 15 20  1  0
 15 21  2  0
 17 22  1  0
M  END
> <Source_Id>
D07080
DB04876

> <Synonyms>
Vildagliptin (JAN/USAN/INN)
Vildagliptin

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Vildagliptin (JAN/USAN/INN)

> <Canonical_Smiles>
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C#N

> <MMDid>
34997

> <Molecular_Formula>
C17H25N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.194677

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  8 14  2  0
  9 15  1  0
 10 15  1  0
 11 16  2  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
  5 19  1  0
 12 19  1  0
 17 20  2  0
 18 21  1  0
 13 22  1  0
 17 22  1  0
 14 23  1  0
 16 23  1  0
M  CHG  2  19   1  24  -1
M  END
> <Source_Id>
D07081

> <Synonyms>
Penthienate bromide (NF XIII)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penthienate bromide (NF XIII)

> <Canonical_Smiles>
[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)c2cccs2

> <MMDid>
34998

> <Molecular_Formula>
C18H30BrNO3S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.1129776

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
  9 19  1  0
 18 20  1  0
 10 21  1  0
 12 24  2  0
 13 24  1  0
 14 25  1  0
 22 25  2  0
 15 26  2  0
 16 26  1  0
 22 27  1  0
 17 28  1  0
 27 28  2  0
 11 29  2  0
 23 30  1  0
 18 31  1  0
 24 32  1  0
 25 33  1  0
 32 35  1  0
 19 36  2  0
 29 36  1  0
 23 37  1  0
 26 37  1  0
 27 38  1  0
 30 38  2  0
 32 39  2  0
 34 39  1  0
  3 40  1  0
 28 40  1  0
 30 40  1  0
 20 41  1  0
 29 41  1  0
 33 41  1  0
 31 42  2  0
 33 43  2  0
 34 44  2  0
  5 45  1  0
 31 45  1  0
 21 46  1  0
 34 46  1  0
 47 51  1  0
 48 51  1  0
 49 51  2  0
 50 51  2  0
M  END
> <Source_Id>
D07082

> <Synonyms>
Dabigatran etexilate methanesulfonate (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dabigatran etexilate methanesulfonate (JAN)

> <Canonical_Smiles>
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1.CS(=O)(=O)O

> <MMDid>
34999

> <Molecular_Formula>
C35H45N7O8S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.305034

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 19  2  0
 18 20  2  0
 14 22  1  0
 21 23  1  0
 17 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  1  0
 15 26  2  0
 16 27  2  0
 26 27  1  0
 26 28  1  0
 24 29  2  0
 25 30  2  0
 28 30  1  0
  4 31  1  0
  6 31  1  0
  7 31  1  0
 21 31  1  0
 28 32  2  0
 29 33  1  0
 22 34  1  0
 27 34  1  0
 23 35  1  0
 29 35  1  0
M  CHG  2  31   1  33  -1
M  END
> <Source_Id>
D07083

> <Synonyms>
Otilonium bromide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Otilonium bromide (INN)

> <Canonical_Smiles>
Br.CCCCCCCCOc1ccccc1C(=O)N=C2C=CC(=C([O-])OCC[N+](C)(CC)CC)C=C2

> <MMDid>
35000

> <Molecular_Formula>
C29H43BrN2O4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.2406206

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  2 23  1  0
  3 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  CHG  2  23   1  27  -1
M  END
> <Source_Id>
D07084

> <Synonyms>
Pipenzolate bromide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipenzolate bromide (INN)

> <Canonical_Smiles>
[Br-].CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
35001

> <Molecular_Formula>
C22H28BrNO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.1252566

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  5 12  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 13 14  2  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 13 19  1  0
 15 19  2  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
  9 21  1  0
 10 21  1  0
 12 21  1  0
 16 22  2  0
 16 23  1  0
M  END
> <Source_Id>
D07085

> <Synonyms>
Bendamustine hydrochloride (JAN/USAN)
 Treanda (TN)
 Ribomustin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bendamustine hydrochloride (JAN/USAN)

> <Canonical_Smiles>
Cl.Cn1c(CCCC(=O)O)nc2cc(ccc12)N(CCCl)CCCl

> <MMDid>
35002

> <Molecular_Formula>
C16H22Cl3N3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.07776013

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  8  1  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
 14  9  1  1
 10 14  1  0
  5 15  2  0
  6 16  2  0
 11 17  1  0
 15 18  1  0
 16 20  1  0
  9 21  1  0
 18 21  1  0
  7 22  1  0
 12 22  1  0
 17 22  1  0
 10 23  1  0
 13 23  1  0
 19 23  1  0
 17 24  2  0
 18 25  2  0
 19 26  2  0
  8 27  1  0
 11 27  1  0
 14 28  1  0
 19 28  1  0
 15 29  1  0
 16 29  1  0
M  END
> <Source_Id>
D07086

> <Synonyms>
Rivaroxaban (JAN/USAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rivaroxaban (JAN/USAN/INN)

> <Canonical_Smiles>
Clc1ccc(s1)C(=O)NC[C@@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O

> <MMDid>
35003

> <Molecular_Formula>
C19H18ClN3O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.06557071

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 14 16  1  0
 15 17  2  0
  5 18  1  0
  6 19  1  0
 20 21  1  0
 14 23  2  0
 15 23  1  0
 22 23  1  0
 12 24  2  0
 13 24  1  0
 16 25  2  0
 17 25  1  0
 22 26  1  0
 24 27  1  0
 26 28  1  0
 26 29  1  0
 27 29  2  0
  7 30  1  0
  8 30  1  0
 20 30  1  0
 18 31  1  0
 19 31  1  0
 28 31  1  0
 27 32  1  0
 28 33  2  0
 21 34  1  0
 25 34  1  0
M  END
> <Source_Id>
D07087

> <Synonyms>
Tiropramide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiropramide (INN)

> <Canonical_Smiles>
CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)N=C(O)c2ccccc2

> <MMDid>
35004

> <Molecular_Formula>
C28H41N3O3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.314792

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  9 17  1  0
 13 17  1  0
 14 17  2  0
 11 18  1  0
 15 18  2  0
 16 19  2  0
 18 19  1  0
 13 20  2  0
 19 20  1  0
 10 21  1  0
 14 22  1  0
 21 22  2  0
 15 23  1  0
 16 24  1  0
 23 24  2  0
 12 25  1  0
 20 25  1  0
  5 26  1  0
 21 26  1  0
  6 27  1  0
 22 27  1  0
  7 28  1  0
 23 28  1  0
  8 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D07088

> <Synonyms>
Drotaverine (INN)
 Drotin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drotaverine (INN)

> <Canonical_Smiles>
CCOc1ccc(\C=C\2/NCCc3cc(OCC)c(OCC)cc23)cc1OCC

> <MMDid>
35005

> <Molecular_Formula>
C24H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.225309

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 14  2  0
  9 14  1  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
  4 16  1  0
 11 16  1  0
 13 17  1  0
 15 17  1  0
 10 18  1  0
 17 18  2  0
 12 19  2  0
 13 20  2  0
 19 20  1  0
 16 21  2  0
 18 21  1  0
  2 22  1  0
 19 22  1  0
  3 23  1  0
 20 23  1  0
M  END
> <Source_Id>
D07089

> <Synonyms>
Moxaverine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moxaverine (INN)

> <Canonical_Smiles>
CCc1cc2cc(OC)c(OC)cc2c(Cc3ccccc3)n1

> <MMDid>
35006

> <Molecular_Formula>
C20H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.157229

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
 19 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D07091

> <Synonyms>
Fenpiprane (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenpiprane (INN)

> <Canonical_Smiles>
C(CN1CCCCC1)C(c2ccccc2)c3ccccc3

> <MMDid>
35007

> <Molecular_Formula>
C20H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.198699

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
  1 17  1  0
  2 17  1  0
  3 18  1  0
  4 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  1  0
 19 21  1  0
 20 21  1  0
 16 22  1  0
 17 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D07092

> <Synonyms>
Diisopromine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diisopromine (INN)

> <Canonical_Smiles>
CC(C)N(CCC(c1ccccc1)c2ccccc2)C(C)C

> <MMDid>
35008

> <Molecular_Formula>
C21H29N

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.229999

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  5  9  1  0
  3 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  1  0
 19 20  1  0
  1 22  1  0
  9 22  2  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 21 24  1  0
 22 24  1  0
 13 25  2  0
 14 26  2  0
 25 26  1  0
 23 27  1  0
 25 27  1  0
 26 28  1  0
 15 29  1  0
 16 29  1  0
 19 29  1  0
 17 30  1  0
 18 30  1  0
 21 30  1  0
 20 31  1  0
 27 31  1  0
M  END
> <Source_Id>
D07093

> <Synonyms>
Chlorbenzoxamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorbenzoxamine (INN)

> <Canonical_Smiles>
Cc1ccccc1CN2CCN(CCOC(c3ccccc3)c4ccccc4Cl)CC2

> <MMDid>
35009

> <Molecular_Formula>
C27H31ClN2O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.21249071

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  5  6  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  5 19  1  0
  7 19  1  0
 15 20  2  0
 18 20  1  0
  6 21  1  0
 16 21  1  0
 16 22  1  0
 19 22  1  0
 17 23  2  0
 20 23  1  0
 15 24  1  0
 17 25  1  0
 24 25  2  0
  1 26  1  0
  2 26  1  0
 21 26  1  0
 22 26  1  0
 23 27  1  0
  8 28  1  0
  9 28  1  0
 10 28  1  0
 18 28  1  0
  3 29  1  0
 24 29  1  0
  4 30  1  0
 25 30  1  0
 11 31  1  0
 12 31  1  0
 13 32  1  0
 14 32  1  0
M  CHG  2  28   1  33  -1
M  END
> <Source_Id>
D07094

> <Synonyms>
Pinaverium bromide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pinaverium bromide (INN)

> <Canonical_Smiles>
[Br-].COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC

> <MMDid>
35010

> <Molecular_Formula>
C26H41Br2NO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.1402342

$$$$

  SciTegic01210910592D

 33 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
 11 13  1  0
 12 14  1  0
  9 19  1  0
 15 19  2  0
 16 19  1  0
  5 20  2  0
  6 21  2  0
 10 22  1  0
 15 23  1  0
 22 23  2  0
  7 24  2  0
 20 24  1  0
  8 25  2  0
 21 25  1  0
 17 26  1  0
 11 27  1  0
 12 27  1  0
 16 27  1  0
 13 28  1  0
 14 28  1  0
 17 28  1  0
 20 29  1  0
 21 29  1  0
 26 29  1  0
 26 30  2  0
 18 31  1  0
 22 31  1  0
 18 32  1  0
 23 32  1  0
 24 33  1  0
 25 33  1  0
M  END
> <Source_Id>
D07095

> <Synonyms>
Fenoverine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenoverine (INN)

> <Canonical_Smiles>
O=C(CN1CCN(Cc2ccc3OCOc3c2)CC1)N4c5ccccc5Sc6ccccc46

> <MMDid>
35011

> <Molecular_Formula>
C26H25N3O3S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.161663

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  9  1  0
  7 10  2  0
  8 12  1  0
 11 13  1  0
  5 15  2  0
 14 16  1  0
  6 19  2  0
  7 19  1  0
  8 20  1  0
 17 20  2  0
  9 21  2  0
 10 21  1  0
 11 22  1  0
 17 22  1  0
 13 23  1  0
 20 23  1  0
 24 12  1  1
 18 25  1  0
 25 19  1  1
 26 14  1  1
 24 26  1  0
 23 27  2  0
 24 27  1  0
 25 27  1  0
 28  2  1  1
 18 28  1  0
 26 28  1  0
 15 29  1  0
 16 29  1  0
 28 29  1  0
  3 30  1  0
  4 30  1  0
 21 30  1  0
 22 31  2  0
 29 32  1  1
M  END
> <Source_Id>
D07096

> <Synonyms>
Aglepristone (INN)
 Alizine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aglepristone (INN)

> <Canonical_Smiles>
C\C=C/[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](C[C@]12C)c5ccc(cc5)N(C)C

> <MMDid>
35012

> <Molecular_Formula>
C29H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.282429

$$$$

  SciTegic01210910592D

 34 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7  9  1  0
  4 10  1  0
  9 10  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 12 18  1  0
 16 18  2  0
 13 19  1  0
 17 19  1  0
 14 20  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 21 27  1  1
 22 28  1  1
 23 29  1  1
 24 30  1  1
 25 31  2  0
 25 32  1  0
 26 33  2  0
 26 34  1  0
M  END
> <Source_Id>
D07097

> <Synonyms>
Isometheptene mucate (USP)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isometheptene mucate (USP)

> <Canonical_Smiles>
CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O[C@H]([C@H](O)[C@@H](O)C(=O)O)[C@H](O)C(=O)O

> <MMDid>
35013

> <Molecular_Formula>
C24H48N2O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.341068

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
 10 17  2  0
 11 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
  8 19  2  0
 16 20  1  0
  9 21  2  0
 19 21  1  0
 20 22  1  0
 19 23  1  0
 20 23  2  0
  4 24  1  0
  5 24  1  0
 14 24  1  0
 15 25  1  0
 21 25  1  0
 22 25  1  0
 22 26  2  0
  3 27  1  0
 18 27  1  0
M  END
> <Source_Id>
D07098

> <Synonyms>
Caroverine (INN)
 Spasmium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caroverine (INN)

> <Canonical_Smiles>
CCN(CC)CCN1C(=O)C(=Nc2ccccc12)Cc3ccc(OC)cc3

> <MMDid>
35014

> <Molecular_Formula>
C22H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.210327

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  7 13  1  0
  8 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  9 15  1  0
 10 15  1  0
 16 12  1  1
 14 16  1  0
  9 17  1  0
 10 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 17 22  1  0
 18 22  1  0
 12 23  1  0
 21 24  2  0
 15 25  1  0
 21 25  1  0
 19 26  1  0
 20 26  1  0
M  CHG  2  22   1  27  -1
M  END
> <Source_Id>
D07099

> <Synonyms>
Cimetropium bromide (INN)
 Alginor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cimetropium bromide (INN)

> <Canonical_Smiles>
[Br-].C[N+]1(CC2CC2)C3CC(CC1C4OC34)OC(=O)[C@@H](CO)c5ccccc5

> <MMDid>
35015

> <Molecular_Formula>
C21H28BrNO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.1201716

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1 10  1  0
  4 11  2  0
  5 12  2  0
 11 12  1  0
  7 13  1  0
  6 14  1  0
  9 15  1  0
 14 15  1  0
  8 16  1  0
  6 17  1  0
 13 18  1  0
 16 18  1  0
 19 20  2  0
 11 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  1  0
 13 23  2  0
 19 23  1  0
 18 24  2  0
 20 24  1  0
  7 25  1  0
  8 25  1  0
 10 25  1  0
 25 26  1  1
 10 27  2  0
 14 28  1  1
 15 29  1  1
 21 30  2  0
 22 31  2  0
 23 32  1  0
 24 33  1  0
  9 34  1  0
 17 34  1  0
 16 35  1  1
 17 35  1  1
M  END
> <Source_Id>
D07100

> <Synonyms>
Amrubicin hydrochloride (JAN)
 Calsed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amrubicin hydrochloride (JAN)

> <Canonical_Smiles>
Cl.CC(=O)[C@@]1(N)C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)CO2)c3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c3C1

> <MMDid>
35016

> <Molecular_Formula>
C25H26ClNO9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.12961171

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
  9 13  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  6 17  1  0
 14 17  2  0
  4 18  1  0
  5 18  1  0
  7 18  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
M  END
> <Source_Id>
D07101

> <Synonyms>
Bromopride (INN)
 Movipride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromopride (INN)

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1cc(Br)c(N)cc1OC

> <MMDid>
35017

> <Molecular_Formula>
C14H22BrN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.0895396

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5 11  1  0
 10 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  1  0
 13 14  2  0
  9 15  2  0
 12 15  1  0
 12 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 14 19  1  0
 18 20  1  0
 19 20  2  0
  6 21  1  0
  7 21  1  0
 11 21  1  0
 16 22  1  0
  2 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D07102

> <Synonyms>
Alizapride (INN)
 Plitican (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alizapride (INN)

> <Canonical_Smiles>
COc1cc2nn[nH]c2cc1C(=NCC3CCCN3CC=C)O

> <MMDid>
35018

> <Molecular_Formula>
C16H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.169525

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
M  END
> <Source_Id>
D07104

> <Synonyms>
Cyclobutyrol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclobutyrol (INN)

> <Canonical_Smiles>
CCC(C(=O)O)C1(O)CCCCC1

> <MMDid>
35019

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  6  9  2  0
  3 10  1  0
  6 10  1  0
M  END
> <Source_Id>
D07105

> <Synonyms>
Citiolone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citiolone (INN)

> <Canonical_Smiles>
CC(=NC1CCSC1=O)O

> <MMDid>
35020

> <Molecular_Formula>
C6H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.0354

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  2  0
  9 13  1  0
 11 13  2  0
 10 14  1  0
 11 14  1  0
 11 15  1  0
 12 15  2  0
 12 16  1  0
  2 18  1  0
 12 18  1  0
  6 19  1  0
  8 19  1  0
 17 19  2  0
M  END
> <Source_Id>
D07106

> <Synonyms>
Albendazole oxide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Albendazole oxide (INN)

> <Canonical_Smiles>
CCCS(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1

> <MMDid>
35021

> <Molecular_Formula>
C12H15N3O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.083413

$$$$

  SciTegic01210910592D

 14  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  1
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
M  CHG  4   8  -1  10  -1  11   1  12   1
M  END
> <Source_Id>
D07108

> <Synonyms>
Sodium tartrate (NF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium tartrate (NF)

> <Canonical_Smiles>
O.O.[Na+].[Na+].O[C@@H]([C@H](O)C(=O)[O-])C(=O)[O-]

> <MMDid>
35022

> <Molecular_Formula>
C4H8Na2O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.00146

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  7 11  1  0
  3 12  2  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
D07109

> <Synonyms>
Broxyquinoline (INN)
 Starogyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Broxyquinoline (INN)

> <Canonical_Smiles>
Oc1c(Br)cc(Br)c2cccnc12

> <MMDid>
35023

> <Molecular_Formula>
C9H5Br2NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.8737892

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  1  0
  2  6  1  0
  4  6  2  0
  4  7  1  0
  3  8  1  0
  7  8  2  0
  6  9  1  0
  5 10  2  0
  7 10  1  0
  5 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  2  0
M  END
> <Source_Id>
D07110

> <Synonyms>
Acetarsol (INN)
 Acetarsone

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetarsol (INN)

> <Canonical_Smiles>
CC(=Nc1cc(ccc1O)[As](=O)(O)O)O

> <MMDid>
35024

> <Molecular_Formula>
C8H10AsNO5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.9774954

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  7 10  1  0
  6 11  2  0
  8 12  1  0
  7 13  2  0
 12 14  1  0
 13 14  1  0
 11 15  1  0
  9 16  1  0
 12 17  2  0
 15 18  2  0
 15 19  2  0
 10 20  1  0
 11 20  1  0
M  END
> <Source_Id>
D07111

> <Synonyms>
Nifuroxazide (INN/DCF)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifuroxazide (INN/DCF)

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)N(=O)=O

> <MMDid>
35025

> <Molecular_Formula>
C12H9N3O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.054222

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 13 23  2  0
 14 23  1  0
  9 24  2  0
 10 24  1  0
 11 25  2  0
 12 25  1  0
 15 26  2  0
 16 26  1  0
 17 28  1  0
 18 28  1  0
 23 28  1  0
 19 29  1  0
 24 29  1  0
 25 29  1  0
 27 29  1  0
 26 30  1  0
  1 31  1  0
  2 31  1  0
 27 31  1  0
 20 32  1  0
 21 32  1  0
 22 32  1  0
 27 33  2  0
 28 34  1  1
 32 35  2  0
M  END
> <Source_Id>
D07113

> <Synonyms>
Loperamide oxide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loperamide oxide (INN)

> <Canonical_Smiles>
CN(C)C(=O)C(CCN1(=O)CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4

> <MMDid>
35026

> <Molecular_Formula>
C29H33ClN2O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.21797071

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  2 10  1  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
  9 11  1  0
  3 12  1  0
 10 12  1  0
M  END
> <Source_Id>
D07114

> <Synonyms>
Etilamfetamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etilamfetamine (INN)

> <Canonical_Smiles>
CCNC(C)Cc1ccccc1

> <MMDid>
35027

> <Molecular_Formula>
C11H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.136099

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  1 13  1  0
 11 13  1  0
  7 14  2  0
  8 14  1  0
 11 14  1  0
  9 15  2  0
 12 15  1  0
 10 16  2  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D07115

> <Synonyms>
Clobenzorex (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobenzorex (INN)

> <Canonical_Smiles>
CC(Cc1ccccc1)NCc2ccccc2Cl

> <MMDid>
35028

> <Molecular_Formula>
C16H18ClN

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.11277671

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  7 12  2  0
  8 12  1  0
  4 13  1  0
  7 13  1  0
 14  6  1  1
  8 15  1  0
  9 16  1  0
 10 17  1  0
 18 14  1  1
 15 18  1  0
 19 16  1  1
 18 19  1  0
 20  2  1  1
  5 20  1  0
 12 20  1  0
 19 20  1  0
 21  3  1  1
  9 21  1  0
 14 21  1  0
 11 22  1  0
 17 22  1  0
 21 22  1  0
 15 23  1  1
 10 24  1  0
 13 25  2  0
 16 26  1  1
 17 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D07116

> <Synonyms>
Alclometasone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alclometasone (INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3[C@@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
35029

> <Molecular_Formula>
C22H29ClO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.17035271

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 10  1  0
  7 10  1  0
  5 11  1  0
  6 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
 10 13  2  0
 13 15  1  0
 11 16  1  0
 14 16  2  0
 14 17  1  0
 14 18  1  0
 12 21  1  0
 17 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
D07117

> <Synonyms>
Metahexamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metahexamide (INN)

> <Canonical_Smiles>
Cc1ccc(cc1N)S(=O)(=O)NC(=NC2CCCCC2)O

> <MMDid>
35030

> <Molecular_Formula>
C14H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.130363

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  4 12  1  0
  5 13  1  0
  1 15  1  0
 14 15  2  0
  6 16  2  0
  7 16  1  0
 10 16  1  0
  8 17  2  0
  9 17  1  0
 14 18  1  0
 18 19  1  0
 11 21  1  0
 19 21  1  0
 20 22  2  0
 18 23  2  0
 20 24  1  0
 12 25  1  0
 13 25  1  0
 22 25  1  0
 19 26  2  0
 20 27  1  0
 15 30  1  0
 23 30  1  0
 17 31  1  0
 24 31  1  0
 28 31  2  0
 29 31  2  0
M  END
> <Source_Id>
D07118

> <Synonyms>
Glisoxepide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glisoxepide (INN)

> <Canonical_Smiles>
Cc1onc(c1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=NN3CCCCCC3)O

> <MMDid>
35031

> <Molecular_Formula>
C20H27N5O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.173291

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 12 19  1  0
 17 20  1  1
M  END
> <Source_Id>
D07121

> <Synonyms>
Alfatradiol (INN)
 17alpha-Estradiol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfatradiol (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2O

> <MMDid>
35032

> <Molecular_Formula>
C18H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.17763

$$$$

  SciTegic01210910592D

 20 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  9  1  0
  8  9  1  0
  8 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  8 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  CHG  4  10  -1  11  -1  18   1  19   1
M  END
> <Source_Id>
D07123

> <Synonyms>
Incadronate disodium hydrate (JAN)
 Bisphonal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Incadronate disodium hydrate (JAN)

> <Canonical_Smiles>
O.[Na+].[Na+].OP(=O)(O)C(NC1CCCCCC1)P(=O)([O-])[O-]

> <MMDid>
35033

> <Molecular_Formula>
C8H19NNa2O7P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.043218

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  6 14  1  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 14 18  1  0
 17 20  2  0
  7 21  1  0
 18 21  2  0
 13 22  1  0
 19 22  2  0
 17 23  1  0
 19 23  1  0
  1 24  1  0
  8 24  1  0
 19 24  1  0
 18 25  1  0
  2 26  1  0
 15 26  1  0
  3 27  1  0
 16 27  1  0
  9 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D07124

> <Synonyms>
Alfuzosin (INN)
 Xatral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfuzosin (INN)

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N(C)CCCN=C(O)C3CCCO3

> <MMDid>
35034

> <Molecular_Formula>
C19H27N5O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.206305

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
 15 17  1  0
 16 18  1  0
  5 19  2  0
  6 19  1  0
  7 20  2  0
  8 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  2  0
 12 22  1  0
 19 23  1  0
 20 23  1  0
 21 27  1  0
 22 28  1  0
 13 29  1  0
 24 29  2  0
 14 30  1  0
 25 30  2  0
 24 31  1  0
 25 31  1  0
 24 32  1  0
 26 32  2  0
 25 33  1  0
 26 33  1  0
 15 34  1  0
 16 34  1  0
 23 34  1  0
 17 35  1  0
 18 35  1  0
 26 35  1  0
M  END
> <Source_Id>
D07126

> <Synonyms>
Almitrine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Almitrine (INN)

> <Canonical_Smiles>
Fc1ccc(cc1)C(N2CCN(CC2)C3=NC(=NCC=C)NC(=NCC=C)N3)c4ccc(F)cc4

> <MMDid>
35035

> <Molecular_Formula>
C26H29F2N7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.2452494

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
 12 14  1  0
 15  7  1  1
 13 15  1  0
 16  8  1  1
 15 16  1  0
 17  6  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19  2  1  1
 10 19  1  0
 18 19  1  0
  3 20  1  0
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  1
M  END
> <Source_Id>
D07127

> <Synonyms>
Norethandrolone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norethandrolone (INN)

> <Canonical_Smiles>
CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C

> <MMDid>
35036

> <Molecular_Formula>
C20H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.22458

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  2  3  1  0
  2  7  1  0
  8  4  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
  5 18  2  0
 12 18  1  0
  5 19  1  0
 13 19  2  0
  6 20  2  0
  9 20  1  0
  6 21  1  0
 13 21  1  0
 14 21  1  1
 10 22  1  1
 11 23  1  1
 15 24  2  0
 15 25  1  0
  8 26  1  0
 14 26  1  0
  1 27  1  0
  3 27  1  0
  4 27  1  0
M  CHG  2  25  -1  27   1
M  END
> <Source_Id>
D07128

> <Synonyms>
Ademetionine (INN)
 Transmetil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ademetionine (INN)

> <Canonical_Smiles>
C[S+](CCC(N)C(=O)[O-])C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
35037

> <Molecular_Formula>
C15H22N6O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.13724

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  5 12  2  0
  9 13  1  0
 11 13  2  0
  6 14  2  0
 12 14  1  0
  7 15  1  0
 12 16  1  0
 15 16  2  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 10 19  1  0
 13 19  1  0
  2 20  1  0
 14 20  1  0
 15 20  1  0
  8 21  1  0
  9 21  1  0
 17 21  1  0
 17 22  2  0
M  END
> <Source_Id>
D07129

> <Synonyms>
Alosetron (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alosetron (INN)

> <Canonical_Smiles>
Cc1nc[nH]c1CN2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
35038

> <Molecular_Formula>
C17H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.148061

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  2  4  1  0
  3  5  1  0
  6  7  2  0
  3  8  1  0
  6  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  END
> <Source_Id>
D07130

> <Synonyms>
Carglumic acid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carglumic acid (INN)

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=N)O)C(=O)O

> <MMDid>
35039

> <Molecular_Formula>
C6H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.058973

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 12 14  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 16 18  2  0
 12 19  1  0
 17 19  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
 20 25  2  0
 21 26  2  0
 22 27  2  0
  2 28  1  0
 20 28  1  0
 13 29  1  0
 21 29  1  0
 14 30  1  0
 22 30  1  0
M  END
> <Source_Id>
D07131

> <Synonyms>
Ethyl biscoumacetate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethyl biscoumacetate (INN)

> <Canonical_Smiles>
CCOC(=O)C(C1=C(O)c2ccccc2OC1=O)C3=C(O)c4ccccc4OC3=O

> <MMDid>
35040

> <Molecular_Formula>
C22H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.08452

$$$$

  SciTegic01210910592D

 34 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
  6 17  1  0
  7 17  1  0
 16 17  1  0
  8 18  1  0
 14 18  1  0
  9 19  1  0
 20 15  1  1
 21 14  1  1
 18 22  2  0
 19 23  2  0
 22 23  1  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
 26  4  1  1
 20 26  1  0
 25 26  1  0
 27 10  1  1
 15 27  1  0
 21 27  1  0
 28 12  1  1
 22 28  1  0
 24 28  1  0
 27 28  1  0
 11 29  1  0
 20 29  1  0
 24 29  1  0
 13 30  1  0
 16 30  1  0
 21 30  1  0
 19 31  1  0
 26 32  1  0
  5 33  1  0
 29 33  1  1
 23 34  1  0
 24 34  1  1
M  END
> <Source_Id>
D07132

> <Synonyms>
Buprenorphine (JAN/INN)
 Temgesic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buprenorphine (JAN/INN)

> <Canonical_Smiles>
CO[C@]12CC[C@@]3(C[C@H]1[C@](C)(O)C(C)(C)C)[C@@H]4Cc5ccc(O)c6O[C@H]2[C@]3(CCN4CC7CC7)c56

> <MMDid>
35041

> <Molecular_Formula>
C29H41NO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.303559

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  5  7  1  0
  6  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 14 18  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
 12 21  1  0
  9 22  1  0
 15 22  2  0
 13 23  1  0
 19 23  2  0
 16 24  1  0
 20 24  1  0
 10 25  2  0
 17 26  2  0
 25 26  1  0
  4 27  1  0
 18 27  1  0
 19 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 10 32  1  0
 17 32  1  0
M  CHG  2  28  -1  33   1
M  END
> <Source_Id>
D07133

> <Synonyms>
Raltegravir potassium (JAN)
 Isentress (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Raltegravir potassium (JAN)

> <Canonical_Smiles>
[K+].CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=NCc3ccc(F)cc3)O)[O-]

> <MMDid>
35042

> <Molecular_Formula>
C20H20FKN6O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.1116291

$$$$

  SciTegic01210910592D

 40 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  9 20  2  0
 10 20  1  0
 19 20  1  0
 11 21  2  0
 12 21  1  0
  5 22  2  0
 17 22  1  0
 17 23  1  0
 18 23  1  0
 21 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  2  0
 16 25  1  0
  6 26  2  0
 22 26  1  0
  7 27  2  0
 18 28  1  0
 26 28  1  0
  8 29  2  0
 27 29  1  0
 28 30  1  0
 27 31  1  0
 30 31  2  0
 30 32  1  0
 24 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 31 37  1  0
 32 38  2  0
 19 39  1  0
 25 39  1  0
 29 40  1  0
 32 40  1  0
M  END
> <Source_Id>
D07134

> <Synonyms>
Flocoumafen (JAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flocoumafen (JAN)

> <Canonical_Smiles>
OC1=C(C2CC(Cc3ccccc23)c4ccc(OCc5ccc(cc5)C(F)(F)F)cc4)C(=O)Oc6ccccc16

> <MMDid>
35043

> <Molecular_Formula>
C33H25F3O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.1704946

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 13 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
M  END
> <Source_Id>
D07135

> <Synonyms>
Clorindione (INN)
 G-25766

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clorindione (INN)

> <Canonical_Smiles>
Clc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <MMDid>
35044

> <Molecular_Formula>
C15H9ClO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.02910771

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 16 19  1  0
 17 21  1  0
 20 21  1  0
 18 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
 21 24  2  0
 22 25  2  0
 23 26  2  0
M  END
> <Source_Id>
D07136

> <Synonyms>
Diphenadione (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diphenadione (INN)

> <Canonical_Smiles>
O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O

> <MMDid>
35045

> <Molecular_Formula>
C23H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.109945

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  3 14  2  0
 11 15  1  0
 11 16  1  0
 12 16  1  0
  4 17  2  0
 14 17  1  0
  9 18  2  0
 15 18  1  0
 10 19  2  0
 15 20  1  0
 14 21  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 19 24  1  0
 16 25  1  0
 21 26  1  0
 22 27  2  0
 17 28  1  0
 22 28  1  0
 18 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D07137

> <Synonyms>
Tioclomarol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tioclomarol (INN)

> <Canonical_Smiles>
OC(CC(C1=C(O)c2ccccc2OC1=O)c3ccc(Cl)s3)c4ccc(Cl)cc4

> <MMDid>
35046

> <Molecular_Formula>
C22H16Cl2O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.01463642

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
 17 20  1  0
 19 20  2  0
 11 21  1  0
 12 21  1  0
 19 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D07138

> <Synonyms>
Ditazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ditazole (INN)

> <Canonical_Smiles>
OCCN(CCO)c1oc(c2ccccc2)c(n1)c3ccccc3

> <MMDid>
35047

> <Molecular_Formula>
C19H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.147393

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  1  0
  4 13  1  0
  8 14  1  0
 13 14  1  0
 10 15  1  0
 13 15  2  0
  9 16  1  0
 12 17  1  0
 16 18  2  0
 14 19  2  0
 18 19  1  0
 15 20  1  0
 18 21  1  0
  5 22  1  0
  6 22  1  0
 11 22  1  0
 17 23  2  0
 20 24  2  0
  7 25  1  0
 17 25  1  0
 12 26  1  0
 16 26  1  0
 19 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D07139

> <Synonyms>
Cloricromen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloricromen (INN)

> <Canonical_Smiles>
CCOC(=O)COc1ccc2C(=C(CCN(CC)CC)C(=O)Oc2c1Cl)C

> <MMDid>
35048

> <Molecular_Formula>
C20H26ClNO5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.14995171

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  2  0
  2  8  1  0
  3  9  1  0
  4 15  1  0
 11 15  2  0
 13 15  1  0
  5 16  1  0
 12 16  2  0
 14 16  1  0
  6 17  1  0
 10 17  2  0
 10 18  1  0
  7 19  1  0
 18 19  2  0
 17 20  1  0
 18 21  1  0
  8 22  2  0
 11 22  1  0
  9 23  2  0
 12 23  1  0
 13 24  1  0
 20 24  2  0
 14 25  1  0
 21 25  2  0
 20 26  1  0
 21 27  1  0
  1 28  1  0
 19 28  1  0
M  END
> <Source_Id>
D07140

> <Synonyms>
Picotamide (BAN)
 Plactidil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Picotamide (BAN)

> <Canonical_Smiles>
COc1ccc(cc1C(=NCc2cccnc2)O)C(=NCc3cccnc3)O

> <MMDid>
35049

> <Molecular_Formula>
C21H20N4O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.153541

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  7 12  2  0
  8 12  1  0
  5 13  2  0
 11 13  1  0
  9 14  2  0
 10 14  1  0
  2 15  1  0
 12 15  1  0
  6 16  2  0
 13 16  1  0
 16 17  1  0
 15 18  1  0
 11 19  1  0
 14 19  1  0
 17 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
D07141

> <Synonyms>
Indobufen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Indobufen (INN)

> <Canonical_Smiles>
CCC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O

> <MMDid>
35050

> <Molecular_Formula>
C18H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.120844

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  1  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  2  0
  9 15  2  0
  9 16  1  0
  5 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D07142

> <Synonyms>
Triflusal (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triflusal (INN)

> <Canonical_Smiles>
CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F

> <MMDid>
35051

> <Molecular_Formula>
C10H7F3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.0296446

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 14  2  0
  7 14  1  0
 12 14  1  0
  4 15  1  0
  5 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 19 22  1  0
 20 23  1  0
 20 24  2  0
 13 25  1  0
 19 25  1  1
 12 26  1  0
 21 26  2  0
 11 27  1  0
 17 27  1  0
 22 27  1  0
 18 28  2  0
 18 29  1  0
 21 30  1  0
 22 31  2  0
M  END
> <Source_Id>
D07143

> <Synonyms>
Melagatran (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melagatran (INN)

> <Canonical_Smiles>
NC(=N)c1ccc(CN=C(O)[C@H]2CCN2C(=O)[C@@H](NCC(=O)O)C3CCCCC3)cc1

> <MMDid>
35052

> <Molecular_Formula>
C22H31N5O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.237605

$$$$

  SciTegic01210910592D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
  9 19  1  0
 18 20  1  0
 10 21  1  0
 12 24  2  0
 13 24  1  0
 14 25  1  0
 22 25  2  0
 15 26  2  0
 16 26  1  0
 22 27  1  0
 17 28  1  0
 27 28  2  0
 11 29  2  0
 23 30  1  0
 18 31  1  0
 24 32  1  0
 25 33  1  0
 32 35  1  0
 19 36  2  0
 29 36  1  0
 23 37  1  0
 26 37  1  0
 27 38  1  0
 30 38  2  0
 32 39  2  0
 34 39  1  0
  3 40  1  0
 28 40  1  0
 30 40  1  0
 20 41  1  0
 29 41  1  0
 33 41  1  0
 31 42  2  0
 33 43  2  0
 34 44  2  0
  5 45  1  0
 31 45  1  0
 21 46  1  0
 34 46  1  0
M  END
> <Source_Id>
D07144

> <Synonyms>
Dabigatran etexilate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dabigatran etexilate (INN)

> <Canonical_Smiles>
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1

> <MMDid>
35053

> <Molecular_Formula>
C34H41N7O5

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.316918

$$$$

  SciTegic01210910592D

 22 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Fe  0  1
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  6  14  -1  16  -1  18  -1  20  -1  21   3  22   1
M  END
> <Source_Id>
D07145

> <Synonyms>
Sodium feredetate (INN)
 Sytron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium feredetate (INN)

> <Canonical_Smiles>
[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
35054

> <Molecular_Formula>
C10H12FeN2NaO8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.9887528

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  3 16  1  0
  8 16  1  0
 12 16  2  0
 13 16  2  0
  4 17  1  0
  9 17  1  0
 14 17  2  0
 15 17  2  0
M  END
> <Source_Id>
D07146

> <Synonyms>
Taurolidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Taurolidine (INN)

> <Canonical_Smiles>
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1

> <MMDid>
35055

> <Molecular_Formula>
C7H16N4O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.061298

$$$$

  SciTegic01210910592D

 65 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
 24  1  1  1
 25  2  1  1
 26  3  1  1
 12 27  2  0
 18 27  1  0
  6 28  1  0
 13 28  1  0
  8 29  1  0
 13 29  1  0
 30  9  1  1
 31  7  1  1
 30 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 12 36  1  0
 15 37  1  0
 14 38  1  0
 16 39  1  0
 40 27  1  1
 35 40  1  0
 24 41  1  0
 32 41  1  0
 25 42  1  0
 33 42  1  0
 26 43  1  0
 34 43  1  0
 44  4  1  1
 10 44  1  0
 28 44  1  0
 30 44  1  0
 45  5  1  1
 11 45  1  0
 40 45  1  0
 17 46  1  0
 31 46  1  0
 45 46  1  0
 19 47  2  0
 20 48  2  0
 21 49  2  0
 22 50  2  0
 23 51  2  0
 36 52  2  0
 46 53  1  1
 18 54  1  0
 36 54  1  0
 19 55  1  0
 32 55  1  1
 20 56  1  0
 33 56  1  1
 21 57  1  0
 34 57  1  1
 22 58  1  0
 35 58  1  1
 23 59  1  0
 41 59  1  1
 24 60  1  0
 38 60  1  0
 25 61  1  0
 37 61  1  0
 26 62  1  0
 39 62  1  0
 29 63  1  0
 37 63  1  1
 38 64  1  1
 43 64  1  1
 39 65  1  1
 42 65  1  1
M  END
> <Source_Id>
D07147

> <Synonyms>
Gitoformate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gitoformate (INN)

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](OC=O)[C@H]1OC=O)O[C@H]2[C@H](C)O[C@@H](C[C@H]2OC=O)O[C@H]3[C@H](C)O[C@@H](C[C@H]3OC=O)OC4CC[C@@]5(C)C(CC[C@H]6[C@H]5CC[C@]7(C)[C@@H]([C@@H](C[C@@]67O)OC=O)C8=CC(=O)OC8)C4

> <MMDid>
35056

> <Molecular_Formula>
C46H64O19

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.404185

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  1  0
  5 10  2  0
  9 11  2  0
 10 11  1  0
  1 12  1  0
  6 12  1  0
  8 13  1  0
 11 14  1  0
  2 15  1  0
  9 15  1  0
  3 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D07149

> <Synonyms>
Dimetofrine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetofrine (INN)

> <Canonical_Smiles>
CNCC(O)c1cc(OC)c(O)c(OC)c1

> <MMDid>
35057

> <Molecular_Formula>
C11H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.115759

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  7  1  1  1
  5  7  1  0
  3  8  1  0
  5  8  1  0
  6  8  2  0
  4  9  2  0
  6  9  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
D07150

> <Synonyms>
Gepefrine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gepefrine (INN)

> <Canonical_Smiles>
C[C@@H](N)Cc1cccc(O)c1

> <MMDid>
35058

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 12  1  0
  7 13  2  0
  8 13  1  0
 12 15  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
  9 19  1  0
 12 19  1  0
 11 20  2  0
 16 20  1  0
  2 21  1  0
 16 21  1  0
 18 21  1  0
  3 22  1  0
 17 22  1  0
 18 22  1  0
 10 23  1  0
 11 23  1  0
 14 23  1  0
 15 24  1  0
 17 25  2  0
 18 26  2  0
M  END
> <Source_Id>
D07151

> <Synonyms>
Cafedrine (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cafedrine (BAN)

> <Canonical_Smiles>
CC(NCCn1cnc2N(C)C(=O)N(C)C(=O)c12)C(O)c3ccccc3

> <MMDid>
35059

> <Molecular_Formula>
C18H23N5O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.18009

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 10  1  0
  7 10  2  0
  4 11  1  0
  7 12  1  0
 11 12  2  0
  8 13  1  0
 10 13  1  0
 14 15  2  0
 14 16  1  0
  5 18  1  0
  8 18  1  0
  9 19  2  0
 15 19  1  0
  1 20  1  0
 15 20  1  0
 17 20  1  0
  2 21  1  0
 16 21  1  0
 17 21  1  0
  6 22  1  0
  9 22  1  0
 14 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 16 26  2  0
 17 27  2  0
M  END
> <Source_Id>
D07155

> <Synonyms>
Theodrenaline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Theodrenaline (INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O

> <MMDid>
35060

> <Molecular_Formula>
C17H21N5O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.15427

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
  8 13  2  0
 10 14  1  0
 11 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
 11 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D07156
DB00866

> <Synonyms>
Alprenolol (INN)
Alprenolol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Alprenolol (INN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccccc1CC=C

> <MMDid>
35061

> <Molecular_Formula>
C15H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.172879

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 15 16  2  0
 15 17  2  0
 13 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D07157

> <Synonyms>
Itramin tosilate (INN)
 Itramin tosylate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Itramin tosilate (INN)

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)O.NCCON(=O)=O

> <MMDid>
35062

> <Molecular_Formula>
C9H14N2O6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.057259

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  5  7  1  0
  2  8  1  0
  3  8  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
D07158

> <Synonyms>
Heptaminol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Heptaminol (INN)

> <Canonical_Smiles>
CC(N)CCCC(C)(C)O

> <MMDid>
35063

> <Molecular_Formula>
C8H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.146664

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 14 15  2  0
 13 16  2  0
  3 17  1  0
  4 17  1  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 14 18  1  0
 14 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D07159

> <Synonyms>
Imolamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imolamine (INN)

> <Canonical_Smiles>
CCN(CC)CCN1C(=N)ON=C1c2ccccc2

> <MMDid>
35064

> <Molecular_Formula>
C14H20N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.163711

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5 10  2  0
  6 10  1  0
  3 11  2  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
  4 13  2  0
 11 13  1  0
  9 14  2  0
 10 15  1  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 13 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D07160

> <Synonyms>
Cloridarol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloridarol (INN)

> <Canonical_Smiles>
OC(c1oc2ccccc2c1)c3ccc(Cl)cc3

> <MMDid>
35065

> <Molecular_Formula>
C15H11ClO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.04475771

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  1  9  1  0
  2  9  1  0
  5 10  2  0
  8 10  2  0
  9 10  1  0
  3 11  1  0
  4 11  1  0
  6 12  1  0
  8 12  1  0
M  END
> <Source_Id>
D07161

> <Synonyms>
Linsidomine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Linsidomine (INN)

> <Canonical_Smiles>
N=C1ON=N(=C1)N2CCOCC2

> <MMDid>
35066

> <Molecular_Formula>
C6H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.080376

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  2  7  1  0
  4  7  1  0
  3 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
M  END
> <Source_Id>
D07162

> <Synonyms>
Creatinolfosfate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Creatinolfosfate (INN)

> <Canonical_Smiles>
CN(CCOP(=O)(O)O)C(=N)N

> <MMDid>
35067

> <Molecular_Formula>
C4H12N3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.056544

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  3  5  2  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  2  7  1  0
  4  7  1  0
  3  8  1  0
  6 12  1  0
  9 12  1  0
 10 12  1  0
 11 12  2  0
M  END
> <Source_Id>
D07163

> <Synonyms>
Fosfocreatinine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fosfocreatinine (INN)

> <Canonical_Smiles>
CN1CC(=NC1=NP(=O)(O)O)O

> <MMDid>
35068

> <Molecular_Formula>
C4H8N3O4P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.025244

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  2  0
  7 15  2  0
  9 15  1  0
 10 16  1  0
 11 16  1  0
 12 17  1  0
 13 17  2  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 16 19  2  0
 14 20  1  0
 17 22  1  0
 21 22  2  0
  2 23  1  0
  3 23  1  0
 14 23  1  0
 18 24  1  0
 19 24  1  0
 20 24  1  0
 20 25  2  0
 21 26  1  0
  4 27  1  0
 21 27  1  0
M  END
> <Source_Id>
D07164

> <Synonyms>
Tiracizine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiracizine (INN)

> <Canonical_Smiles>
CCOC(=Nc1ccc2CCc3ccccc3N(C(=O)CN(C)C)c2c1)O

> <MMDid>
35069

> <Molecular_Formula>
C21H25N3O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.189592

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 18  1  0
 12 18  2  0
 13 19  2  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 14 20  2  0
 11 21  1  0
 21 17  1  1
 16 22  2  0
 20 22  1  0
 21 22  1  0
 12 23  1  0
 13 24  1  0
 23 24  2  0
 14 25  1  0
 16 26  1  0
 25 26  2  0
 15 27  1  0
  1 28  1  0
  8 28  1  0
 17 28  1  0
  9 29  1  0
 10 29  1  0
 27 29  1  0
 27 30  2  0
  2 31  1  0
 23 31  1  0
  3 32  1  0
 24 32  1  0
  4 33  1  0
 25 33  1  0
  5 34  1  0
 26 34  1  0
M  END
> <Source_Id>
D07165

> <Synonyms>
Ivabradine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ivabradine (INN)

> <Canonical_Smiles>
COc1cc2CCN(CCCN(C)C[C@@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC

> <MMDid>
35070

> <Molecular_Formula>
C27H36N2O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.262423

$$$$

  SciTegic01210910592D

 44 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  9 10  1  0
 11 17  2  0
 12 17  1  0
 18 13  1  1
 16 18  1  0
  7 19  1  0
 14 19  2  0
  9 20  1  0
 21 15  1  1
 18 21  1  0
 14 22  1  0
 20 22  1  0
  8 23  1  0
 22 23  2  0
 24 15  1  1
 11 25  1  0
 12 26  2  0
 13 27  1  0
 21 28  1  0
 20 29  2  0
 24 29  1  0
 25 30  2  0
 26 30  1  0
 27 31  1  0
 28 31  1  0
 17 32  1  0
 28 33  1  1
 23 34  1  0
 29 34  1  0
 10 35  1  0
 16 35  1  0
 24 35  1  0
 32 36  2  0
 33 37  2  0
  1 38  1  0
 19 38  1  0
  2 39  1  0
 25 39  1  0
  3 40  1  0
 26 40  1  0
  4 41  1  0
 30 41  1  0
  5 42  1  0
 31 42  1  1
  6 43  1  0
 33 43  1  0
 27 44  1  1
 32 44  1  0
M  END
> <Source_Id>
D07166

> <Synonyms>
Methoserpidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methoserpidine (INN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]2[C@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <MMDid>
35071

> <Molecular_Formula>
C33H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.273383

$$$$

  SciTegic01210910592D

 51 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2 10  1  0
 11 12  2  0
 13 14  1  0
 15 16  1  0
 17 23  2  0
 18 23  1  0
 24 19  1  1
 22 24  1  0
 11 25  1  0
 20 25  2  0
 12 26  1  0
 13 27  1  0
 26 27  1  0
 28 21  1  1
 24 28  1  0
 20 29  1  0
 26 29  2  0
 30 21  1  1
 17 31  1  0
 18 32  2  0
 19 33  1  0
 28 34  1  0
 27 35  2  0
 30 35  1  0
 31 36  2  0
 32 36  1  0
 33 37  1  0
 34 37  1  0
 23 38  1  0
 34 39  1  1
  9 40  1  0
 10 40  1  0
 15 40  1  0
 14 41  1  0
 22 41  1  0
 30 41  1  0
 16 42  1  0
 29 42  1  0
 35 42  1  0
 38 43  2  0
 39 44  2  0
  3 45  1  0
 25 45  1  0
  4 46  1  0
 31 46  1  0
  5 47  1  0
 32 47  1  0
  6 48  1  0
 36 48  1  0
  7 49  1  0
 37 49  1  1
  8 50  1  0
 39 50  1  0
 33 51  1  1
 38 51  1  0
M  END
> <Source_Id>
D07167

> <Synonyms>
Bietaserpine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bietaserpine (INN)

> <Canonical_Smiles>
CCN(CC)CCn1c2[C@@H]3C[C@@H]4[C@@H](C[C@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@@H](OC)[C@@H]4C(=O)OC)CN3CCc2c6ccc(OC)cc16

> <MMDid>
35072

> <Molecular_Formula>
C39H53N3O9

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.378182

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  8  9  2  0
  8 11  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 10 13  1  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
D07168

> <Synonyms>
Tolonidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolonidine (INN)

> <Canonical_Smiles>
Cc1ccc(NC2=NCCN2)c(Cl)c1

> <MMDid>
35073

> <Molecular_Formula>
C10H12ClN3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.07197471

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  8  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D07169

> <Synonyms>
Guanazodine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guanazodine (INN)

> <Canonical_Smiles>
NC(=N)NCC1CCCCCCN1

> <MMDid>
35074

> <Molecular_Formula>
C9H20N4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.168796

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
 13 14  1  0
M  END
> <Source_Id>
D07170

> <Synonyms>
Dihydralazine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydralazine (INN)

> <Canonical_Smiles>
NN=C1NNC(=NN)c2ccccc12

> <MMDid>
35075

> <Molecular_Formula>
C8H10N6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.096694

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  6 11  1  0
  7 11  2  0
  9 11  1  0
  6 12  1  0
  5 13  1  0
  7 14  1  0
 13 14  2  0
  3 15  1  0
 10 16  1  0
 12 17  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 10 20  2  0
 18 21  1  0
 12 22  2  0
  8 25  1  0
 13 25  1  0
  8 26  1  0
 14 26  1  0
 18 27  1  0
 20 27  1  0
  4 28  1  0
 17 28  1  0
 15 29  1  0
 21 29  1  0
 23 29  2  0
 24 29  2  0
M  END
> <Source_Id>
D07171

> <Synonyms>
Sitaxentan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sitaxentan (INN)

> <Canonical_Smiles>
Cc1cc2OCOc2cc1CC(=O)c3sccc3S(=O)(=O)Nc4onc(C)c4Cl

> <MMDid>
35076

> <Molecular_Formula>
C18H15ClN2O6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.00600771

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  7  1  0
  4  7  1  0
  3  8  1  0
  7  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  8 13  1  0
  9 14  1  0
 10 16  1  0
 13 16  1  0
 13 17  1  0
 11 22  1  0
 15 22  1  0
 18 22  2  0
 19 22  2  0
 12 23  1  0
 17 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D07172

> <Synonyms>
Mebutizide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mebutizide (INN)

> <Canonical_Smiles>
CCC(C)C(C)C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N

> <MMDid>
35077

> <Molecular_Formula>
C13H20ClN3O4S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.05837671

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
 11  1  1  1
  7 11  1  0
  8 11  1  0
  5 12  1  0
 10 12  2  0
  7 13  1  0
  9 13  1  0
 12 14  1  0
  2 15  1  0
  3 15  1  0
  8 15  1  0
  9 15  1  0
  6 16  2  0
 10 16  1  0
 14 17  2  0
 13 18  1  1
 14 18  1  0
M  END
> <Source_Id>
D07173

> <Synonyms>
Ciclonicate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciclonicate (INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H](CC(C)(C)C1)OC(=O)c2cccnc2

> <MMDid>
35078

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 10 11  2  0
 10 12  1  0
  9 14  2  0
 11 14  1  0
  2 15  1  0
  9 15  1  0
 10 15  1  0
  3 16  1  0
 11 16  1  0
 13 16  1  0
  8 17  1  0
 12 17  1  0
 13 17  1  0
 12 18  2  0
 13 19  2  0
M  END
> <Source_Id>
D07174

> <Synonyms>
Pentifylline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pentifylline (INN)

> <Canonical_Smiles>
CCCCCCN1C(=O)N(C)c2ncn(C)c2C1=O

> <MMDid>
35079

> <Molecular_Formula>
C13H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.158626

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  1  0
  7 13  1  0
  8 13  1  0
  3 14  1  0
  4 14  1  0
 15  5  1  1
 11 15  1  0
  6 16  2  0
 12 17  1  0
 13 17  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
 10 20  1  0
 12 20  1  0
 11 21  1  0
 17 21  1  1
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
D07175

> <Synonyms>
Palonosetron (INN)
 Aloxi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Palonosetron (INN)

> <Canonical_Smiles>
O=C1N(C[C@@H]2CCCc3cccc1c23)[C@H]4CN5CCC4CC5

> <MMDid>
35080

> <Molecular_Formula>
C19H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.188863

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  2  0
 12 13  1  0
  7 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
  8 18  1  0
  9 18  1  0
 10 18  1  0
 14 19  2  0
  1 20  1  0
 13 20  1  0
  2 21  1  0
 15 21  1  0
  3 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D07176

> <Synonyms>
Buflomedil (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buflomedil (INN)

> <Canonical_Smiles>
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1

> <MMDid>
35081

> <Molecular_Formula>
C17H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.178359

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  5 13  1  0
  6 14  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
 16 17  1  0
 12 19  1  0
 18 19  2  0
 17 20  2  0
 18 20  1  0
 17 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 18 23  1  0
 21 23  1  0
M  END
> <Source_Id>
D07177

> <Synonyms>
Butalamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butalamine (INN)

> <Canonical_Smiles>
CCCCN(CCCC)CCN=C1ONC(=N1)c2ccccc2

> <MMDid>
35082

> <Molecular_Formula>
C18H28N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.226311

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  2 11  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
  9 16  2  0
 14 16  1  0
 10 17  2  0
 15 17  1  0
 16 17  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D07178

> <Synonyms>
Azapetine (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azapetine (BAN)

> <Canonical_Smiles>
C=CCN1Cc2ccccc2c3ccccc3C1

> <MMDid>
35083

> <Molecular_Formula>
C17H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.136099

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
 10  1  1  1
  2 11  1  0
  6 11  2  0
  7 12  2  0
  8 12  1  0
  3 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  1  0
  8 16  2  0
 17  9  1  1
 15 18  2  0
 16 18  1  0
 10 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
 11 26  1  0
 21 27  1  0
 26 27  2  0
 24 28  1  0
 25 29  1  0
  4 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 19 34  1  1
 20 35  1  1
 21 36  2  0
 22 37  1  1
 23 38  1  1
 24 39  1  1
 25 40  1  1
  5 41  1  0
 12 41  1  0
  9 42  1  0
 28 42  1  1
 10 43  1  0
 28 43  1  0
 16 44  1  0
 26 44  1  0
 17 45  1  0
 29 45  1  0
 27 46  1  0
 29 46  1  1
M  END
> <Source_Id>
D07179

> <Synonyms>
Monoxerutin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Monoxerutin (INN)

> <Canonical_Smiles>
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
35084

> <Molecular_Formula>
C29H34O17

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.179605

$$$$

  SciTegic01210910592D

 52 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 14  1  1  1
  2 15  1  0
 10 15  2  0
 11 16  2  0
 12 16  1  0
 11 17  1  0
  3 18  1  0
 10 19  1  0
 18 19  2  0
 12 20  2  0
 21 13  1  1
 17 22  2  0
 20 22  1  0
 14 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 15 30  1  0
 25 31  1  0
 30 31  2  0
 28 32  1  0
 29 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
 17 37  1  0
 23 38  1  1
 24 39  1  1
 25 40  2  0
 26 41  1  1
 27 42  1  1
 28 43  1  1
 29 44  1  1
  7 45  1  0
 16 45  1  0
  8 46  1  0
 18 46  1  0
  9 47  1  0
 19 47  1  0
 13 48  1  0
 32 48  1  1
 14 49  1  0
 32 49  1  0
 20 50  1  0
 30 50  1  0
 21 51  1  0
 33 51  1  0
 31 52  1  0
 33 52  1  1
M  END
> <Source_Id>
D07180

> <Synonyms>
Troxerutin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Troxerutin (INN)

> <Canonical_Smiles>
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
35085

> <Molecular_Formula>
C33H42O19

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.232035

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  7 11  2  0
  8 12  1  0
  9 12  1  0
  7 13  1  0
  5 14  1  0
 13 14  2  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
  9 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D07181

> <Synonyms>
Mepindolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepindolol (INN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1cccc2[nH]c(C)cc12

> <MMDid>
35086

> <Molecular_Formula>
C15H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.168128

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  2  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
  6 12  1  0
  7 12  1  0
 10 13  1  0
 11 13  1  0
  8 14  2  0
 12 15  2  0
 14 15  1  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
 10 17  1  0
 16 17  1  0
 13 18  1  0
 11 19  1  0
 14 19  1  0
  9 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D07182

> <Synonyms>
Tertatolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tertatolol (INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cccc2CCCSc12

> <MMDid>
35087

> <Molecular_Formula>
C16H25NO2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.1606

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  7 10  1  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
 11 12  2  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  9 14  1  0
 11 15  1  0
  7 16  1  0
 13 16  1  0
 10 17  1  0
  8 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D07183

> <Synonyms>
Cloranolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloranolol (INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cc(Cl)ccc1Cl

> <MMDid>
35088

> <Molecular_Formula>
C13H19Cl2NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.07928442

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  7 15  1  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 13 17  1  0
 14 17  1  0
 11 18  2  0
 12 18  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 13 21  1  0
 20 21  1  0
 15 22  1  0
 19 22  2  0
 16 23  1  0
 19 23  1  0
 17 24  1  0
 19 25  1  0
 14 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D07184

> <Synonyms>
Talinolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talinolol (INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1ccc(NC(=NC2CCCCC2)O)cc1

> <MMDid>
35089

> <Molecular_Formula>
C20H33N3O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.252192

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 17 18  1  0
  1 19  1  0
 11 20  2  0
 12 20  1  0
 19 20  1  0
 13 21  2  0
 14 21  1  0
 15 22  2  0
 16 22  1  0
 17 23  1  0
 21 23  1  0
 22 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D07185

> <Synonyms>
Fendiline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fendiline (INN)

> <Canonical_Smiles>
CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3

> <MMDid>
35090

> <Molecular_Formula>
C23H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.198699

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 14 17  1  0
  1 19  1  0
  2 19  1  0
 18 19  1  0
 15 20  1  0
 10 21  2  0
 13 21  1  0
 17 22  2  0
 18 23  2  0
 11 24  1  0
 17 24  1  0
 12 25  1  0
 18 25  1  0
 16 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D07186

> <Synonyms>
Ronifibrate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ronifibrate (INN)

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c2cccnc2

> <MMDid>
35091

> <Molecular_Formula>
C19H20ClNO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.10300171

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
 10 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
 13 16  1  0
  1 18  1  0
  2 18  1  0
 17 18  1  0
 14 19  1  0
  9 20  2  0
 12 20  1  0
 16 21  2  0
 17 22  2  0
 10 23  1  0
 16 23  1  0
 11 24  1  0
 17 24  1  0
 15 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D07187

> <Synonyms>
Etofibrate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etofibrate (INN)

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c2cccnc2

> <MMDid>
35092

> <Molecular_Formula>
C18H18ClNO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.08735171

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
  6 14  1  0
  1 16  1  0
  2 16  1  0
 15 16  1  0
 12 17  1  0
  3 18  1  0
  4 18  1  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 11 21  1  0
 15 21  1  0
 13 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D07188

> <Synonyms>
Clofibride (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofibride (INN)

> <Canonical_Smiles>
CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

> <MMDid>
35093

> <Molecular_Formula>
C16H22ClNO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.12373671

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 19  1  0
 13 19  2  0
  6 20  1  0
 14 20  2  0
  7 21  1  0
 15 21  2  0
  8 22  1  0
 16 22  2  0
 23 17  1  1
 23 24  1  0
 24 25  1  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
 22 29  1  0
 18 30  1  0
 25 30  1  0
  9 31  2  0
 13 31  1  0
 10 32  2  0
 14 32  1  0
 11 33  2  0
 15 33  1  0
 12 34  2  0
 16 34  1  0
 26 35  2  0
 27 36  2  0
 28 37  2  0
 29 38  2  0
 30 39  1  1
 17 40  1  0
 26 40  1  0
 18 41  1  0
 27 41  1  0
 24 42  1  1
 28 42  1  0
 25 43  1  1
 29 43  1  0
 23 44  1  0
 30 44  1  0
M  END
> <Source_Id>
D07189

> <Synonyms>
Nicofuranose (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicofuranose (INN)

> <Canonical_Smiles>
O[C@]1(COC(=O)c2cccnc2)O[C@@H](COC(=O)c3cccnc3)[C@H](OC(=O)c4cccnc4)[C@H]1OC(=O)c5cccnc5

> <MMDid>
35094

> <Molecular_Formula>
C30H24N4O10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.149246

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  5  7  2  0
  3  8  2  0
  4  8  1  0
  6  9  2  0
  6 10  1  0
  8 11  2  0
M  END
> <Source_Id>
D07190

> <Synonyms>
Acipimox (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acipimox (INN/BAN)

> <Canonical_Smiles>
Cc1cnc(cn1=O)C(=O)O

> <MMDid>
35095

> <Molecular_Formula>
C6H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.037843

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D07191

> <Synonyms>
Tiadenol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiadenol (INN)

> <Canonical_Smiles>
OCCSCCCCCCCCCCSCCO

> <MMDid>
35096

> <Molecular_Formula>
C14H30O2S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.168722

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
 10 11  1  0
  1 14  1  0
 12 14  1  0
  6 15  1  0
 12 15  1  0
 13 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 10 23  1  0
 14 23  1  0
 18 24  2  0
 11 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D07192

> <Synonyms>
Benfluorex (INN/BAN)
 Mediaxal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benfluorex (INN/BAN)

> <Canonical_Smiles>
CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2

> <MMDid>
35097

> <Molecular_Formula>
C19H20F3NO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.1446136

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  2  0
  6 17  2  0
  7 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  8 20  2  0
  9 21  2  0
 20 21  1  0
 17 22  1  0
 18 22  1  0
 20 22  1  0
 19 23  1  0
 21 24  1  0
 14 25  1  0
 16 25  2  0
 15 26  1  0
 16 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D07193

> <Synonyms>
Flutrimazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flutrimazole (INN)

> <Canonical_Smiles>
Fc1ccc(cc1)C(c2ccccc2)(c3ccccc3F)n4ccnc4

> <MMDid>
35098

> <Molecular_Formula>
C22H16F2N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.1281544

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 11  1  0
 10 12  1  0
  5 13  2  0
  6 15  2  0
  7 15  1  0
  9 16  1  0
 10 16  1  0
  8 17  2  0
 14 17  1  0
  1 18  1  0
 11 18  1  0
 12 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 13 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D07194
DB04826

> <Synonyms>
Thenalidine (INN)
Thenalidine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Thenalidine (INN)

> <Canonical_Smiles>
CN1CCC(CC1)N(Cc2cccs2)c3ccccc3

> <MMDid>
35099

> <Molecular_Formula>
C17H22N2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.150369

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
 11 12  1  0
  6 14  2  0
  7 14  1  0
 13 14  1  0
  8 15  2  0
  9 15  1  0
  5 16  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D07195

> <Synonyms>
Chloropyramine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloropyramine (INN)

> <Canonical_Smiles>
CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2

> <MMDid>
35100

> <Molecular_Formula>
C16H20ClN3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.13457471

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  1 15  1  0
  9 15  2  0
 10 15  1  0
  7 16  2  0
  8 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 16 18  1  0
 17 18  1  0
  2 19  1  0
  3 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D07196

> <Synonyms>
Tolpropamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tolpropamine (INN)

> <Canonical_Smiles>
CN(C)CCC(c1ccccc1)c2ccc(C)cc2

> <MMDid>
35101

> <Molecular_Formula>
C18H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.183049

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 17  2  0
  9 17  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07197

> <Synonyms>
Bamipine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamipine (INN)

> <Canonical_Smiles>
CN1CCC(CC1)N(Cc2ccccc2)c3ccccc3

> <MMDid>
35102

> <Molecular_Formula>
C19H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.193948

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
  1 18  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
  2 20  1  0
  3 20  1  0
 13 20  1  0
 14 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D07198

> <Synonyms>
Chlorphenoxamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorphenoxamine (INN)

> <Canonical_Smiles>
CN(C)CCOC(C)(c1ccccc1)c2ccc(Cl)cc2

> <MMDid>
35103

> <Molecular_Formula>
C18H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.13899171

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5 12  1  0
  6 12  1  0
  8 12  1  0
  5 13  1  0
  7 13  1  0
  9 13  1  0
  6 14  1  0
  7 14  1  0
 10 14  1  0
 11 15  1  0
  8 16  1  0
  9 16  1  0
 10 16  1  0
 15 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 15 19  1  0
  4 20  1  0
 11 20  1  0
M  END
> <Source_Id>
D07199

> <Synonyms>
Tromantadine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tromantadine (INN)

> <Canonical_Smiles>
CN(C)CCOCC(=NC12CC3CC(CC(C3)C1)C2)O

> <MMDid>
35104

> <Molecular_Formula>
C16H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.215078

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  1  5  1  0
  6  3  1  1
  5  6  1  0
  1  7  1  0
  4  8  1  0
  4 10  1  0
  8 11  2  0
  8 12  1  0
  9 12  2  0
  2 13  1  0
  7 13  1  1
  9 13  1  0
  3 14  1  0
  5 15  1  1
  9 16  1  0
  6 17  1  0
  7 17  1  0
M  END
> <Source_Id>
D07200

> <Synonyms>
Ibacitabine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibacitabine (INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=C(I)C(=N)N=C2O

> <MMDid>
35105

> <Molecular_Formula>
C9H12IN3O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.98725

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  1 12  2  0
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 11 24  1  0
 14 25  2  0
 17 26  1  1
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D07201

> <Synonyms>
Fluprednidene (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluprednidene (INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC(=C)[C@]2(O)C(=O)CO

> <MMDid>
35106

> <Molecular_Formula>
C22H27FO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1842532

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10  1  1  1
  4 10  1  0
 11  4  1  1
 12  5  1  1
 11 12  1  0
  6 13  2  0
  7 14  2  0
  5 15  1  0
 13 15  1  0
  6 16  1  0
 14 16  1  0
  8 17  1  0
  9 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
  8 20  1  0
 11 20  1  0
 12 21  1  0
 17 21  1  0
 19 21  1  0
 10 22  1  0
 18 22  1  0
 20 22  1  0
 14 23  1  0
 15 24  1  1
 21 25  1  1
  9 26  1  0
 16 27  2  0
 17 28  1  1
 18 29  2  0
 22 30  1  1
M  END
> <Source_Id>
D07202

> <Synonyms>
Halometasone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Halometasone (INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)Cl

> <MMDid>
35107

> <Molecular_Formula>
C22H27ClF2O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.15150911

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  2  0
  8 10  1  0
 15  2  1  1
 11 15  1  0
  3 16  1  0
  7 17  1  0
 12 17  1  0
 18 11  1  1
 19  8  1  1
 18 19  1  0
 12 20  2  0
 15 20  1  0
 13 21  1  0
 14 22  1  0
  6 23  1  0
 24 18  1  1
 21 24  1  0
 25  4  1  1
  9 25  1  0
 20 25  1  0
 24 25  1  0
 26  5  1  1
 13 26  1  0
 19 26  1  0
 10 27  1  0
 22 27  1  0
 26 27  1  0
 16 28  2  0
 17 29  2  0
 21 30  1  1
 22 31  2  0
 23 32  2  0
 14 33  1  0
 16 33  1  0
 23 34  1  0
 27 34  1  1
M  END
> <Source_Id>
D07203

> <Synonyms>
Methylprednisolone aceponate (INN)
 Advantan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylprednisolone aceponate (INN)

> <Canonical_Smiles>
CCC(=O)O[C@@]1(CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(=O)COC(=O)C

> <MMDid>
35108

> <Molecular_Formula>
C27H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.246105

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2 10  1  0
  8 10  2  0
  3 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 13 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
  6 24  1  0
 14 24  1  0
  7 25  1  0
 15 25  1  0
M  END
> <Source_Id>
D07204

> <Synonyms>
Dibrompropamidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibrompropamidine (INN)

> <Canonical_Smiles>
NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(=N)N)c(Br)c1

> <MMDid>
35109

> <Molecular_Formula>
C17H18Br2N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.9796512

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  1 11  1  0
  2 12  2  0
  3 12  1  0
  4 13  2  0
  5 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 17 21  2  0
 10 22  1  0
 14 22  1  0
 11 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D07205

> <Synonyms>
Propamidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propamidine (INN)

> <Canonical_Smiles>
NC(=N)c1ccc(OCCCOc2ccc(cc2)C(=N)N)cc1

> <MMDid>
35110

> <Molecular_Formula>
C17H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.158626

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 15 19  1  0
 16 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  1  0
 20 24  2  0
 13 25  1  0
 17 25  1  0
 14 26  1  0
 18 26  1  0
M  END
> <Source_Id>
D07206
DB03808

> <Synonyms>
Hexamidine (INN/BAN)
4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Hexamidine (INN/BAN)

> <Canonical_Smiles>
NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(=N)N)cc1

> <MMDid>
35111

> <Molecular_Formula>
C20H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.205576

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  1 11  1  0
  4 11  1  0
  2 12  1  0
  6 12  2  0
  3 13  1  0
  7 14  1  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 10 15  2  0
 13 15  1  0
  8 16  1  0
 11 16  2  0
  7 17  1  0
 13 17  2  0
  6 18  1  0
  5 19  1  0
  9 20  1  0
 18 20  2  0
 10 21  1  0
 16 22  1  0
 19 22  2  0
 17 23  1  0
 21 23  2  0
 18 24  1  0
 22 25  1  0
 23 26  1  0
 19 36  1  0
 27 36  1  0
 28 36  2  0
 29 36  2  0
 20 37  1  0
 30 37  1  0
 31 37  2  0
 32 37  2  0
 21 38  1  0
 33 38  1  0
 34 38  2  0
 35 38  2  0
M  END
> <Source_Id>
D07207

> <Synonyms>
Policresulen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Policresulen (INN)

> <Canonical_Smiles>
Cc1cc(O)c(cc1Cc2c(C)c(Cc3c(C)ccc(c3O)S(=O)(=O)O)cc(c2O)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
35112

> <Molecular_Formula>
C23H24O12S3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.042993

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  6  7  1  0
  4  8  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
  5 13  2  0
  9 13  1  0
 10 14  1  0
M  END
> <Source_Id>
D07208

> <Synonyms>
Chlorquinaldol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorquinaldol (INN)

> <Canonical_Smiles>
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1

> <MMDid>
35113

> <Molecular_Formula>
C10H7Cl2NO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.99046942

$$$$

  SciTegic01210910592D

 19 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 Hg  0  3
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  4  16  -1  17   1  18   1  19  -1
M  RAD  2   6   1  12   1
M  END
> <Source_Id>
D07209

> <Synonyms>
Phenylmercuric borate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenylmercuric borate (INN)

> <Canonical_Smiles>
[OH-].[Hg+].[Hg+].OB(O)[O-].c1cc[c]cc1.c2cc[c]cc2

> <MMDid>
35114

> <Molecular_Formula>
C12H13BHg2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
2

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.025952

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Cl  0  5
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 21  2  0
 18 21  1  0
 20 21  1  0
  2 22  1  0
  3 22  1  0
 19 22  1  0
 20 22  1  0
M  CHG  2  22   1  23  -1
M  END
> <Source_Id>
D07210

> <Synonyms>
Benzododecinium chloride (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzododecinium chloride (INN)

> <Canonical_Smiles>
[Cl-].CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <MMDid>
35115

> <Molecular_Formula>
C21H38ClN

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.26927671

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  4  8  1  0
  7  9  2  0
  5 10  1  0
  7 10  1  0
  6 11  1  0
  7 11  1  0
M  END
> <Source_Id>
D07211

> <Synonyms>
Tioxolone (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tioxolone (INN/BAN)

> <Canonical_Smiles>
Oc1ccc2SC(=O)Oc2c1

> <MMDid>
35116

> <Molecular_Formula>
C7H4O3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.988116

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  1  9  1  0
  3  9  1  0
  7  9  2  0
  2 10  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 13  2  0
  8 14  1  0
 12 14  2  0
 12 15  1  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D07212

> <Synonyms>
Mesulfen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mesulfen (INN)

> <Canonical_Smiles>
Cc1ccc2Sc3cc(C)ccc3Sc2c1

> <MMDid>
35117

> <Molecular_Formula>
C14H12S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.038042

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  2 12  1  0
  9 12  2  0
  5 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
  8 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D07214
DB03604

> <Synonyms>
Tiratricol (INN)
 Tiracana (TN)
[4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]-Acetic Acid

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Tiratricol (INN)

> <Canonical_Smiles>
OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1

> <MMDid>
35118

> <Molecular_Formula>
C14H9I3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.763489

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  1
  3  8  1  0
  4  8  1  0
  6  8  1  0
  4  9  2  0
  5 10  1  1
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
D07215

> <Synonyms>
Oxaceprol (INN)
 Jonctum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxaceprol (INN)

> <Canonical_Smiles>
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O

> <MMDid>
35119

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
 11 15  2  0
 12 16  2  0
  5 17  1  0
 11 17  1  0
  6 18  1  0
 12 18  1  0
  9 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D07216

> <Synonyms>
Protiofate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Protiofate (INN)

> <Canonical_Smiles>
CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1O

> <MMDid>
35120

> <Molecular_Formula>
C12H16O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.066761

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
  8 15  1  0
 13 15  1  0
 16 11  1  1
 12 16  1  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
 15 18  2  0
 19 13  1  1
 16 19  1  0
  9 20  2  0
 18 20  1  0
 17 21  1  1
 10 22  1  0
 14 22  1  0
 19 22  1  0
  5 23  1  0
  6 23  1  0
 20 24  1  0
 21 27  1  0
 23 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D07217

> <Synonyms>
Quinagolide (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinagolide (INN/BAN)

> <Canonical_Smiles>
CCCN1C[C@@H](C[C@H]2Cc3c(O)cccc3C[C@H]12)NS(=O)(=O)N(CC)CC

> <MMDid>
35121

> <Molecular_Formula>
C20H33N3O3S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.224263

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 17  2  0
  8 17  1  0
 16 17  1  0
 11 18  1  0
 18 13  1  1
 14 18  1  0
 12 19  1  0
 15 19  2  0
  9 20  1  0
 21 11  1  1
 20 21  1  0
 10 22  2  0
 23 12  1  1
 21 23  1  0
 19 24  1  0
 20 24  2  0
 22 24  1  0
 13 26  1  0
 25 26  2  0
  1 27  1  0
 14 27  1  0
 23 27  1  0
  2 28  1  0
 15 28  1  0
 22 28  1  0
 25 29  1  0
 16 30  1  0
 25 30  1  0
M  END
> <Source_Id>
D07218

> <Synonyms>
Metergoline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metergoline (INN)

> <Canonical_Smiles>
CN1C[C@@H](CN=C(O)OCc2ccccc2)C[C@@H]3[C@@H]1Cc4cn(C)c5cccc3c45

> <MMDid>
35122

> <Molecular_Formula>
C25H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.225977

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  9  1  1  1
  2 10  2  0
  3 10  1  0
  4 11  1  0
  8 11  2  0
  9 11  1  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  7 14  1  0
 13 14  2  0
 10 15  1  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
D07219

> <Synonyms>
Flunoxaprofen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flunoxaprofen (INN)

> <Canonical_Smiles>
C[C@@H](C(=O)O)c1ccc2oc(nc2c1)c3ccc(F)cc3

> <MMDid>
35123

> <Molecular_Formula>
C16H12FNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.0801222

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  6  1  0
  5  7  1  0
  8 10  2  0
  9 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
 12 14  1  0
  7 15  1  0
 13 15  1  0
  8 16  1  0
 15 16  2  0
 17  6  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19  2  1  1
 10 19  1  0
 18 19  1  0
  3 20  1  0
 11 20  1  0
 19 20  1  0
 14 21  2  0
 20 22  1  1
M  END
> <Source_Id>
D07220

> <Synonyms>
Norgestrienone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Norgestrienone (INN)

> <Canonical_Smiles>
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)C#C

> <MMDid>
35124

> <Molecular_Formula>
C20H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.16198

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  4 13  1  0
  5 15  1  0
 14 15  2  0
  6 16  2  0
 14 16  1  0
  8 17  2  0
 15 17  1  0
 18 11  1  1
 17 18  1  0
 19  7  1  1
 18 19  1  0
 20  9  1  1
 19 20  1  0
 10 21  1  0
 22  2  1  1
 12 22  1  0
 20 22  1  0
 21 22  1  0
  3 23  1  0
 21 23  1  1
 13 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D07221

> <Synonyms>
Promestriene (INN)
 Colpotrophine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Promestriene (INN)

> <Canonical_Smiles>
CCCOc1ccc2[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H]3CCc2c1)OC

> <MMDid>
35125

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  1 12  1  0
 10 12  2  0
  2 13  1  0
  4 14  1  0
 11 14  1  0
 15  5  1  1
 16  6  1  1
 15 16  1  0
 11 17  2  0
 12 17  1  0
 15 17  1  0
 18 10  1  1
 16 18  1  0
 19  7  1  1
 18 19  1  0
 20  3  1  1
  8 20  1  0
 19 20  1  0
  9 21  1  0
 13 21  1  0
 20 21  1  0
 13 22  2  0
 14 23  2  0
 21 24  1  1
M  END
> <Source_Id>
D07222

> <Synonyms>
Nomegestrol (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nomegestrol (INN/BAN)

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C

> <MMDid>
35126

> <Molecular_Formula>
C21H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.203845

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 12 15  1  0
  7 16  1  0
 14 16  1  0
  8 17  1  0
 16 17  2  0
 18  6  1  1
 17 18  1  0
 19  9  1  1
 18 19  1  0
 20  2  1  1
 11 20  1  0
 13 20  1  0
 21  3  1  1
 10 21  1  0
 19 21  1  0
 20 21  1  0
 13 22  2  0
 15 23  2  0
M  END
> <Source_Id>
D07223

> <Synonyms>
Demegestone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Demegestone (INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C

> <MMDid>
35127

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Br  0  5
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  2 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 16 20  1  0
 18 20  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
  5 21  1  0
 17 21  1  0
M  CHG  2  21   1  22  -1
M  END
> <Source_Id>
D07224

> <Synonyms>
Emepronium bromide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emepronium bromide (INN)

> <Canonical_Smiles>
[Br-].CC[N+](C)(C)C(C)CC(c1ccccc1)c2ccccc2

> <MMDid>
35128

> <Molecular_Formula>
C20H28BrN

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.1405116

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  2  0
 10 13  1  0
  9 14  1  0
 11 14  2  0
 10 15  2  0
 11 15  1  0
  9 16  1  0
 12 16  1  0
  5 17  1  0
  6 17  1  0
 10 17  1  0
  7 18  1  0
  8 18  1  0
 11 18  1  0
M  END
> <Source_Id>
D07225

> <Synonyms>
Meladrazine (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meladrazine (INN/BAN)

> <Canonical_Smiles>
CCN(CC)c1nc(NN)nc(n1)N(CC)CC

> <MMDid>
35129

> <Molecular_Formula>
C11H23N7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.201493

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  2  0
 14 15  1  0
  1 18  1  0
  2 18  1  0
  3 19  1  0
  4 19  1  0
  5 20  1  0
  6 20  1  0
 12 21  1  0
 16 21  2  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 22 23  1  0
 16 24  1  0
 23 24  1  0
 13 25  1  0
 24 25  2  0
 18 26  1  0
 15 27  1  0
 19 27  1  0
 20 27  1  0
 17 28  1  0
 26 29  2  0
 25 30  1  0
 26 30  1  0
M  END
> <Source_Id>
D07226

> <Synonyms>
Fesoterodine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fesoterodine (INN)

> <Canonical_Smiles>
CC(C)N(CC[C@@H](c1ccccc1)c2cc(CO)ccc2OC(=O)C(C)C)C(C)C

> <MMDid>
35130

> <Molecular_Formula>
C26H37NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.277344

$$$$

  SciTegic01210910592D

 72 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
  6 24  2  0
  7 24  1  0
 18 24  1  0
 10 25  2  0
 11 25  1  0
 19 25  1  0
 12 26  2  0
 13 26  1  0
 22 27  1  0
 28  8  1  1
 29 14  1  1
 30 19  1  1
 31 18  1  1
 32 20  1  1
 23 33  1  0
  9 34  1  0
 15 35  1  0
 20 36  1  0
 21 37  1  0
 27 38  1  0
 28 39  1  0
 29 40  1  0
 31 41  1  0
 30 42  1  0
 32 43  1  0
 34 44  1  1
 33 45  1  1
 16 46  1  0
 27 47  1  1
 35 48  2  0
 36 49  2  0
 37 50  2  0
 21 51  1  0
 39 51  2  0
 29 52  1  0
 41 52  2  0
 28 53  1  0
 44 53  2  0
 30 54  1  0
 38 54  2  0
 31 55  1  0
 42 55  2  0
 32 56  1  0
 40 56  2  0
 33 57  1  0
 43 57  2  0
 17 58  1  0
 34 58  1  0
 45 58  1  0
 26 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  0
 43 68  1  0
 44 69  1  0
 45 70  2  0
 22 71  1  0
 23 72  1  0
 71 72  1  0
M  END
> <Source_Id>
D07227

> <Synonyms>
Ornipressin (INN)
 POR 8 Sandoz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ornipressin (INN)

> <Canonical_Smiles>
NCCC[C@@H](N=C(O)[C@H]1CCCN1C(=O)[C@H]2CSSC[C@@H](N)C(=N[C@H](Cc3ccc(O)cc3)C(=N[C@@H](Cc4ccccc4)C(=N[C@H](CCC(=N)O)C(=N[C@H](CC(=N)O)C(=N2)O)O)O)O)O)C(=NCC(=N)O)O

> <MMDid>
35131

> <Molecular_Formula>
C45H63N13O12S2

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1041.416059

$$$$

  SciTegic01210910592D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  6 15  1  0
 14 16  1  0
  2 22  1  0
  3 22  1  0
 17 22  1  0
  4 23  1  0
  5 23  1  0
  8 24  2  0
  9 24  1  0
 18 24  1  0
 10 25  2  0
 11 25  1  0
 12 26  1  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
 21 30  1  0
  7 31  1  0
 13 32  1  0
 19 33  1  0
 20 34  1  0
 14 35  1  0
 23 36  1  0
 27 37  1  0
 26 38  1  0
 29 39  1  0
 28 40  1  0
 31 41  1  0
 36 42  1  0
 30 43  1  0
 32 44  2  0
 33 45  2  0
 34 46  2  0
 20 47  1  0
 37 47  2  0
 28 48  1  0
 35 48  2  0
 26 49  1  0
 42 49  2  0
 29 50  1  0
 38 50  2  0
 27 51  1  0
 41 51  2  0
 30 52  1  0
 39 52  2  0
 36 53  1  0
 40 53  2  0
 15 54  1  0
 31 54  1  0
 43 54  1  0
 25 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 37 60  1  0
 38 61  1  0
 39 62  1  0
 40 63  1  0
 41 64  1  0
 42 65  1  0
 43 66  2  0
 16 67  1  0
 21 68  1  0
 67 68  1  0
M  END
> <Source_Id>
D07228

> <Synonyms>
Demoxytocin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Demoxytocin (INN)

> <Canonical_Smiles>
CCC(C)C1N=C(O)C(Cc2ccc(O)cc2)N=C(O)CCSSCC(N=C(O)C(CC(=N)O)N=C(O)C(CCC(=N)O)N=C1O)C(=O)N3CCCC3C(=NC(CC(C)C)C(=NCC(=N)O)O)O

> <MMDid>
35132

> <Molecular_Formula>
C43H65N11O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.425561

$$$$

  SciTegic01210910592D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  7 17  1  0
  8 18  1  0
  2 24  1  0
  3 24  1  0
 19 24  1  0
  4 25  1  0
  6 25  1  0
 11 26  2  0
 12 26  1  0
 20 26  1  0
 13 27  2  0
 14 27  1  0
 15 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
 23 32  1  0
  9 33  1  0
 16 34  1  0
 21 35  1  0
 22 36  1  0
 10 37  1  0
 25 38  1  0
 29 39  1  0
 28 40  1  0
 31 41  1  0
 30 42  1  0
 33 43  1  0
 38 44  1  0
 32 45  1  0
 34 46  2  0
 35 47  2  0
 36 48  2  0
 22 49  1  0
 39 49  2  0
 30 50  1  0
 37 50  2  0
 28 51  1  0
 44 51  2  0
 31 52  1  0
 40 52  2  0
 29 53  1  0
 43 53  2  0
 32 54  1  0
 41 54  2  0
 38 55  1  0
 42 55  2  0
 17 56  1  0
 33 56  1  0
 45 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  1  0
 43 65  1  0
 44 66  1  0
 45 67  2  0
  5 68  1  0
 27 68  1  0
 18 69  1  0
 23 69  1  0
M  END
> <Source_Id>
D07229

> <Synonyms>
Carbetocin (INN/BAN)
 Duratocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbetocin (INN/BAN)

> <Canonical_Smiles>
CCC(C)C1N=C(O)C(Cc2ccc(OC)cc2)N=C(O)CCCSCC(N=C(O)C(CC(=N)O)N=C(O)C(CCC(=N)O)N=C1O)C(=O)N3CCCC3C(=NC(CC(C)C)C(=NCC(=N)O)O)O

> <MMDid>
35133

> <Molecular_Formula>
C45H69N11O12S

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.48479

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  1 12  2  0
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19 15  1  1
 17 19  1  0
 20  2  1  1
  7 20  1  0
 13 20  1  0
 19 20  1  0
 21  3  1  1
 10 21  1  0
 16 21  1  0
 12 22  1  0
 18 22  1  0
 21 22  1  0
 11 23  1  0
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
M  END
> <Source_Id>
D07230

> <Synonyms>
Prednylidene (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prednylidene (INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC(=C)[C@]2(O)C(=O)CO

> <MMDid>
35134

> <Molecular_Formula>
C22H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.193675

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  6  2  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
D07231

> <Synonyms>
Methylthiouracil (INN)
 Thimecil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylthiouracil (INN)

> <Canonical_Smiles>
Cc1cc(O)nc(S)n1

> <MMDid>
35135

> <Molecular_Formula>
C5H6N2OS

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.020084

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  2  0
M  CHG  2   2  -1   6   1
M  END
> <Source_Id>
D07232

> <Synonyms>
Potassium perchlorate (USP)
 Perchloracap (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Potassium perchlorate (USP)

> <Canonical_Smiles>
[K+].[O-]Cl(=O)(=O)=O

> <MMDid>
35136

> <Molecular_Formula>
ClKO4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.91221961

$$$$

  SciTegic01210910592D

 66 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
  5 15  1  0
 16 13  1  1
 17 13  1  1
  6 18  2  0
 15 19  2  0
 18 19  1  0
 16 20  1  0
 17 22  1  0
 19 23  1  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 20 25  2  0
 21 26  1  0
 21 27  1  0
 28  1  1  1
 15 28  1  0
 16 28  1  0
 17 29  1  0
 25 29  1  0
 26 29  1  0
 14 30  1  0
 27 30  2  0
  2 31  1  0
  3 31  1  0
 22 31  1  1
  7 32  1  0
  8 32  1  0
 11 32  1  0
  9 33  1  0
 10 33  1  0
 14 33  1  0
 12 34  1  0
 18 35  1  0
 23 36  2  0
 24 37  1  0
 25 38  1  0
 26 39  2  0
 27 40  1  0
 28 41  1  0
 29 42  1  1
 45 46  2  0
 45 47  1  0
 46 48  1  0
 47 49  2  0
 48 51  2  0
 49 51  1  0
 50 52  1  0
 53 55  1  0
 53 56  1  0
 54 57  1  1
 43 58  1  0
 44 58  1  0
 54 58  1  0
 52 59  2  0
 53 59  1  1
 54 60  1  0
 55 60  1  0
 56 60  1  0
 52 61  1  0
 55 62  2  0
 57 63  2  0
 57 64  1  0
 50 65  1  0
 51 65  1  0
 56 66  1  1
 58 66  1  0
M  END
> <Source_Id>
D07233

> <Synonyms>
Penimepicycline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Penimepicycline (INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=NCN4CCN(CCO)CC4)O)C(=O)c5c(O)cccc5[C@@]3(C)O.CC6(C)S[C@H]7[C@@H](N=C(O)COc8ccccc8)C(=O)N7[C@@H]6C(=O)O

> <MMDid>
35137

> <Molecular_Formula>
C45H56N6O14S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.357525

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  1 17  1  0
  2 17  1  0
 12 17  1  0
  3 18  2  0
 10 18  1  1
 11 19  1  1
 13 19  2  0
 12 20  1  0
 14 20  1  0
 15 20  1  0
 13 21  1  0
 14 22  2  0
 16 23  2  0
 16 24  1  0
 15 25  1  1
 17 25  1  0
M  END
> <Source_Id>
D07234

> <Synonyms>
Metampicillin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Metampicillin (INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
35138

> <Molecular_Formula>
C17H19N3O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.109628

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
 10 18  1  1
 12 18  2  0
  9 19  1  1
 17 20  2  0
 19 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
 12 22  1  0
 13 23  2  0
 15 24  2  0
 15 25  1  0
 14 26  1  0
 16 26  1  0
M  CHG  2  17  -1  20   1
M  END
> <Source_Id>
D07235

> <Synonyms>
Azidocillin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azidocillin (INN)

> <Canonical_Smiles>
CC1(C)SC2[C@@H](N=C(O)[C@@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
35139

> <Molecular_Formula>
C16H17N5O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.100126

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  6  7  2  0
  5  8  1  0
  6  9  1  0
  8  9  2  0
  7 11  1  0
 11 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  1
  1 17  1  0
  2 17  1  0
 12 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  1
 13 20  2  0
 12 21  1  0
 14 21  1  0
 15 21  1  0
 13 22  1  0
 14 23  2  0
 16 24  2  0
 16 25  1  0
  3 26  1  0
 11 26  1  0
 15 27  1  1
 17 27  1  0
M  END
> <Source_Id>
D07236

> <Synonyms>
Clometocillin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clometocillin (INN)

> <Canonical_Smiles>
COC(C(=N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O)O)c3ccc(Cl)c(Cl)c3

> <MMDid>
35140

> <Molecular_Formula>
C17H18Cl2N2O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.03134942

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  5  8  1  0
  6  8  1  0
  2  9  2  0
  3 10  2  0
  4 11  1  0
  8 13  2  0
  9 14  1  0
 10 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
  9 19  1  0
 10 20  1  0
 11 21  2  0
 12 21  1  1
  7 22  2  0
 18 23  2  0
 22 23  1  0
  2 24  1  0
  3 24  1  0
  4 24  1  0
 13 25  1  0
 15 25  1  0
 16 25  1  0
 11 26  1  0
 14 27  2  0
 15 28  2  0
 17 29  2  0
 17 30  1  0
  5 31  1  0
 16 31  1  1
  6 32  1  0
 18 32  1  0
  7 33  1  0
 18 33  1  0
M  END
> <Source_Id>
D07237

> <Synonyms>
Cefazedone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefazedone (INN)

> <Canonical_Smiles>
Cc1nnc(SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(=O)O)s1

> <MMDid>
35141

> <Molecular_Formula>
C18H15Cl2N5O5S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.96123842

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  7  2  0
  5  7  1  0
  3  8  1  0
  6  8  2  0
  4  9  1  0
  5 10  2  0
  9 11  2  0
 10 11  1  0
  8 12  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
  6 17  1  0
 13 17  1  0
 12 18  1  0
 13 18  1  0
  1 19  1  0
  9 19  1  0
  2 20  1  0
 10 20  1  0
M  END
> <Source_Id>
D07238

> <Synonyms>
Brodimoprim (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brodimoprim (INN)

> <Canonical_Smiles>
COc1cc(CC2=CNC(=N)NC2=N)cc(OC)c1Br

> <MMDid>
35142

> <Molecular_Formula>
C13H15BrN4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.0378386

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  8  1  0
  7  9  2  0
  7 10  1  0
  7 13  1  0
  6 14  1  0
 10 14  1  0
 11 14  2  0
 12 14  2  0
M  END
> <Source_Id>
D07239

> <Synonyms>
Sulfathiourea (INN)
 Sulphathiourea

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfathiourea (INN)

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)NC(=N)S

> <MMDid>
35143

> <Molecular_Formula>
C7H9N3O2S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.013619

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  6  8  2  0
  7  8  1  0
  2  9  2  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  9 12  1  0
  6 13  1  0
 11 13  2  0
  7 14  2  0
 11 14  1  0
 11 15  1  0
 10 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
D07240

> <Synonyms>
Sulfaperin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfaperin (INN)

> <Canonical_Smiles>
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

> <MMDid>
35144

> <Molecular_Formula>
C11H12N4O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.068097

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 14  2  0
  1 15  1  0
  9 16  2  0
 10 16  1  0
  7 17  2  0
  8 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  1  0
 22 24  1  0
 19 25  2  0
 20 26  2  0
 25 26  1  0
 19 27  1  0
  2 28  1  0
 15 28  1  0
 17 29  1  0
 23 29  1  0
 28 29  1  0
 23 30  2  0
  3 36  1  0
 20 36  1  0
 18 37  1  0
 27 37  1  0
 31 37  2  0
 32 37  2  0
 22 38  1  0
 33 38  1  0
 34 38  2  0
 35 38  2  0
M  END
> <Source_Id>
D07241

> <Synonyms>
Sulfamazone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfamazone (INN)

> <Canonical_Smiles>
COc1ccc(NS(=O)(=O)c2ccc(NC(C3=C(C)N(C)N(C3=O)c4ccccc4)S(=O)(=O)O)cc2)nn1

> <MMDid>
35145

> <Molecular_Formula>
C23H24N6O7S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.114791

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 14  1  0
 18  2  1  1
 15 18  1  0
 19  3  1  1
 20  4  1  1
 21  5  1  1
 22  6  1  1
 15 23  1  0
 24 14  1  1
 16 25  1  0
 23 26  1  0
 19 27  1  0
 20 27  1  0
 21 28  1  0
 21 29  1  0
 22 30  1  0
 19 31  1  0
 20 32  1  0
 26 33  1  0
 34  7  1  1
 17 34  1  0
 28 34  1  0
 35  8  1  1
 17 35  1  0
 31 35  1  0
 36  9  1  1
 16 36  1  0
 30 36  1  0
 37 10  1  1
 24 37  1  0
 29 37  1  0
 34 38  1  0
 11 39  1  0
 12 39  1  0
 23 39  1  1
 26 40  1  1
 28 41  2  0
 29 42  1  1
 30 43  1  1
 32 44  2  0
 35 45  1  0
 37 46  1  0
 13 47  1  0
 36 47  1  0
 18 48  1  0
 33 48  1  0
 22 49  1  0
 25 49  1  0
 24 50  1  0
 32 50  1  0
 25 51  1  1
 27 51  1  1
 31 52  1  1
 33 52  1  1
M  END
> <Source_Id>
D07242

> <Synonyms>
Flurithromycin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flurithromycin (INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
35146

> <Molecular_Formula>
C37H66FNO13

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
13

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
751.4518222

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  2  0
  3  6  1  0
  4  7  1  0
  2  8  2  0
  3 10  2  0
  5 11  1  0
  7 11  1  0
  9 11  1  0
  4 12  1  0
  9 12  1  0
 10 12  1  0
  8 13  1  0
  5 14  1  0
  7 15  2  0
  9 16  2  0
 13 17  2  0
 13 18  2  0
  6 19  1  0
  8 19  1  0
M  END
> <Source_Id>
D07243

> <Synonyms>
Nifurtoinol (INN)
 Urfadyn (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurtoinol (INN)

> <Canonical_Smiles>
OCN1C(=O)CN(\N=C\c2oc(cc2)N(=O)=O)C1=O

> <MMDid>
35147

> <Molecular_Formula>
C9H8N4O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.044386

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  2  0
  7  9  1  0
  6 14  1  0
 10 14  1  0
 10 15  1  0
 11 15  2  0
  7 16  2  0
 11 16  1  0
  8 17  1  0
 12 17  2  0
 12 18  1  0
 14 18  2  0
  9 19  2  0
 15 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 13 20  1  0
  4 21  1  0
  5 21  1  0
 13 21  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
M  END
> <Source_Id>
D07244

> <Synonyms>
Clofoctol (INN)
 Octofene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofoctol (INN)

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1

> <MMDid>
35148

> <Molecular_Formula>
C21H26Cl2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.13607042

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  6  9  1  0
  8  9  2  0
  5 10  2  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <Source_Id>
D07245

> <Synonyms>
Nitroxoline (INN)
 Nitroxoline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nitroxoline (INN)

> <Canonical_Smiles>
Oc1ccc(c2cccnc12)N(=O)=O

> <MMDid>
35149

> <Molecular_Formula>
C9H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.037843

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 13 17  1  0
  3 18  1  0
  4 18  1  0
 14 18  1  0
  5 19  2  0
  6 19  1  0
  7 20  2  0
  8 20  1  0
  9 21  2  0
 10 21  1  0
 11 22  2  0
 12 22  1  0
 19 24  1  0
 23 24  1  0
 20 25  1  0
 23 25  1  0
 15 26  1  0
 21 26  1  0
 16 27  1  0
 22 27  1  0
 23 28  2  0
M  END
> <Source_Id>
D07246

> <Synonyms>
Tiocarlide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tiocarlide (INN)

> <Canonical_Smiles>
CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1

> <MMDid>
35150

> <Molecular_Formula>
C23H32N2O2S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.218449

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  9  2  0
  3  9  1  0
  5  9  1  0
  2 10  2  0
  4 10  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
  5 15  2  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 13 19  1  0
 14 20  1  0
  7 21  1  0
 17 21  1  0
  8 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D07247

> <Synonyms>
Terizidonen (INN)
 Terivalidin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Terizidonen (INN)

> <Canonical_Smiles>
OC1=NOCC1\N=C\c2ccc(\C=N\C3CON=C3O)cc2

> <MMDid>
35151

> <Molecular_Formula>
C14H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.101506

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  9 10  1  0
  1 11  2  0
  7 11  1  0
  2 12  2  0
  9 12  1  0
  8 13  1  0
 10 13  2  0
  3 14  1  0
  4 14  1  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  6 16  1  0
M  END
> <Source_Id>
D07248

> <Synonyms>
Morinamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Morinamide (INN)

> <Canonical_Smiles>
OC(=NCN1CCOCC1)c2cnccn2

> <MMDid>
35152

> <Molecular_Formula>
C10H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.111676

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  4  6  2  0
  3  7  1  0
  8  5  1  1
  7  8  1  0
  3  9  1  0
  6 10  1  0
  2 12  1  0
 10 13  2  0
 11 13  1  0
  4 14  1  0
  9 14  1  1
 11 14  1  0
  5 15  1  0
  7 16  1  1
 10 17  1  0
 11 18  2  0
  8 19  1  0
  9 19  1  0
M  END
> <Source_Id>
D07249

> <Synonyms>
Brivudine (INN)
 Zostex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brivudine (INN)

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](C[C@H]1O)N2C=C(\C=C\Br)C(=NC2=O)O

> <MMDid>
35153

> <Molecular_Formula>
C11H13BrN2O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.0007856

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  5 10  1  0
  6 10  1  0
  1 11  1  0
  2 11  1  0
  6 11  1  0
  3 12  1  0
  4 12  1  0
M  END
> <Source_Id>
D07250

> <Synonyms>
Moroxydine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Moroxydine (INN)

> <Canonical_Smiles>
NC(=N)NC(=N)N1CCOCC1

> <MMDid>
35154

> <Molecular_Formula>
C6H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.11201

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  9 12  1  0
  7 13  2  0
 12 14  1  0
 13 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 15 18  2  0
 15 19  2  0
 16 20  2  0
 16 21  2  0
  8 22  1  0
 10 22  1  0
  9 23  1  0
 11 23  1  0
M  END
> <Source_Id>
D07251

> <Synonyms>
Nifurzide (INN)
 Ricridene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nifurzide (INN)

> <Canonical_Smiles>
O=C(N\N=C\C=C\c1oc(cc1)N(=O)=O)c2ccc(s2)N(=O)=O

> <MMDid>
35155

> <Molecular_Formula>
C12H8N4O6S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.016457

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 13  1  0
  7 14  1  0
  8 14  1  0
  9 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
D07252

> <Synonyms>
Trofosfamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Trofosfamide (INN)

> <Canonical_Smiles>
ClCCN(CCCl)P1(=O)OCCCN1CCCl

> <MMDid>
35156

> <Molecular_Formula>
C9H18Cl3N2O2P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.01714813

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  1
  3 13  1  0
  4 14  1  0
  1 15  1  0
  9 15  2  0
 10 15  2  0
 13 15  1  0
  2 16  1  0
 11 16  2  0
 12 16  2  0
 14 16  1  0
M  END
> <Source_Id>
D07253

> <Synonyms>
Treosulfan (INN)
 Ovastat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Treosulfan (INN)

> <Canonical_Smiles>
CS(=O)(=O)OC[C@@H](O)[C@H](O)COS(=O)(=O)C

> <MMDid>
35157

> <Molecular_Formula>
C6H14O8S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.013012

$$$$

  SciTegic01210910592D

 17 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  8 13  1  0
  3 14  1  0
  4 14  1  0
 10 14  1  0
  5 15  1  0
  6 15  1  0
 11 15  1  0
  9 16  2  0
 12 17  2  0
M  END
> <Source_Id>
D07254

> <Synonyms>
Triaziquone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triaziquone (INN)

> <Canonical_Smiles>
O=C1C=C(N2CC2)C(=O)C(=C1N3CC3)N4CC4

> <MMDid>
35158

> <Molecular_Formula>
C12H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.100777

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  3  8  1  0
  6 10  1  0
  8 11  1  0
  9 11  2  0
  7 13  1  0
  9 13  1  0
 12 13  1  0
  9 14  1  0
 12 15  2  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
 16 19  2  0
 17 19  1  0
 18 19  1  0
M  END
> <Source_Id>
D07255

> <Synonyms>
Fotemustine (INN/BAN)
 Muphoran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fotemustine (INN/BAN)

> <Canonical_Smiles>
CCOP(=O)(OCC)C(C)N=C(O)N(CCCl)N=O

> <MMDid>
35159

> <Molecular_Formula>
C9H19ClN3O5P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.07508671

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7 11  1  0
  9 11  1  0
  8 12  1  0
 10 12  1  0
  1 13  1  0
  3 13  1  0
  2 14  1  0
  4 14  1  0
  5 15  1  0
  7 15  1  0
  6 16  1  0
  8 16  1  0
  9 17  1  0
 11 17  1  0
 10 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D07256

> <Synonyms>
Etoglucid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etoglucid (INN)

> <Canonical_Smiles>
C(COCCOCC1CO1)OCCOCC2CO2

> <MMDid>
35160

> <Molecular_Formula>
C12H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.14164

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  9  1  0
  8  9  1  0
  6 10  1  0
  7 10  2  0
  3 11  2  0
  7 12  1  0
  9 12  2  0
  4 13  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 10 16  1  0
 12 17  1  0
 14 18  2  0
  8 19  1  0
 13 19  1  0
 18 19  1  0
 15 20  1  0
 15 21  2  0
M  END
> <Source_Id>
D07257
DB06266

> <Synonyms>
Lonidamine (INN)
 Doridamina (TN)
Lonidamine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Lonidamine (INN)

> <Canonical_Smiles>
OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13

> <MMDid>
35161

> <Molecular_Formula>
C15H10Cl2N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.01193342

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  2  0
  3 11  2  0
  4 12  1  0
 10 12  1  0
  5 13  1  0
 11 13  1  0
M  END
> <Source_Id>
D07258

> <Synonyms>
Mitoguazone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mitoguazone (INN)

> <Canonical_Smiles>
C\C(=N/NC(=N)N)\C=N\NC(=N)N

> <MMDid>
35162

> <Molecular_Formula>
C5H12N8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.118492

$$$$

  SciTegic01210910592D

 89 94  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  8  9  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 16 18  1  0
 17 19  2  0
 20 21  1  0
 10 22  1  0
 11 23  1  0
  2 33  1  0
  3 33  1  0
 24 33  1  0
 16 34  2  0
 17 34  1  0
 25 34  1  0
 26 35  1  0
 28 35  2  0
 27 36  1  0
 29 36  2  0
 18 37  2  0
 19 37  1  0
 12 38  2  0
 35 38  1  0
 13 39  2  0
 38 39  1  0
 20 40  1  0
 41 14  1  1
 42 24  1  1
 43 25  1  1
 44 26  1  1
 45 27  1  1
 46 30  1  1
 47 31  1  1
 15 48  1  0
 21 49  1  0
 40 50  1  1
 42 51  1  0
 43 52  1  0
 44 53  1  0
 45 54  1  0
 46 55  1  0
 47 56  1  0
 48 57  1  1
 41 58  1  0
  4 60  1  0
  5 60  1  0
  6 60  1  0
 59 61  2  0
 59 62  1  0
 29 63  1  0
 32 63  2  0
  7 64  1  0
 57 64  2  0
 22 65  1  0
 59 65  1  0
 28 66  1  0
 39 66  1  0
 32 67  1  0
 36 67  1  0
 40 68  1  0
 49 68  2  0
 41 69  1  0
 51 69  2  0
 42 70  1  0
 56 70  2  0
 43 71  1  0
 55 71  2  0
 44 72  1  0
 54 72  2  0
 45 73  1  0
 50 73  2  0
 46 74  1  0
 53 74  2  0
 47 75  1  0
 52 75  2  0
 23 76  1  0
 48 76  1  0
 58 76  1  0
 30 77  1  0
 37 78  1  0
 49 79  1  0
 50 80  1  0
 51 81  1  0
 52 82  1  0
 53 83  1  0
 54 84  1  0
 55 85  1  0
 56 86  1  0
 57 87  1  0
 58 88  2  0
 31 89  1  0
 60 89  1  0
M  END
> <Source_Id>
D07259

> <Synonyms>
Buserelin (INN)
 Tiloryth (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buserelin (INN)

> <Canonical_Smiles>
CCN=C(O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](COC(C)(C)C)N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc3c[nH]c4ccccc34)N=C(O)[C@@H](Cc5cnc[nH]5)N=C(O)[C@H]6CCC(=
N6)O

> <MMDid>
35163

> <Molecular_Formula>
C60H86N16O13

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
16

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1238.656029

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 11  3  1  1
 12  5  1  1
 11 12  1  0
 13  7  1  1
 11 13  1  0
  4 14  1  0
  8 15  1  0
  6 16  1  0
 14 17  2  0
 15 17  1  0
 18  1  1  1
 10 18  1  0
 13 18  1  0
 14 18  1  0
 19  2  1  1
  9 19  1  0
 12 19  1  0
 16 19  1  0
 15 20  2  0
 16 21  2  0
 17 22  1  0
M  END
> <Source_Id>
D07260

> <Synonyms>
Formestane (INN)
 Lentaron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Formestane (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@]34C)[C@H]1CCC2=O

> <MMDid>
35164

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  5  8  1  1
  6  9  1  1
  5 10  1  0
  7 10  2  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
  9 15  1  0
  3 16  1  0
  4 16  1  0
M  END
> <Source_Id>
D07261

> <Synonyms>
Pidotimod (INN)
 Pilimod (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pidotimod (INN)

> <Canonical_Smiles>
OC(=O)[C@H]1CSCN1C(=O)[C@H]2CCC(=N2)O

> <MMDid>
35165

> <Molecular_Formula>
C9H12N2O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.051779

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 12 14  2  0
 10 15  1  0
 13 15  1  0
 14 15  1  0
 12 16  1  0
 13 17  2  0
M  END
> <Source_Id>
D07262

> <Synonyms>
Mofebutazone (INN)
 Monazone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mofebutazone (INN)

> <Canonical_Smiles>
CCCCC1C(=NN(C1=O)c2ccccc2)O

> <MMDid>
35166

> <Molecular_Formula>
C13H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.121178

$$$$

  SciTegic01210910592D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 20 21  1  0
 18 22  2  0
 19 23  2  0
 24 26  1  0
 25 27  1  0
 28 30  1  0
 29 31  2  0
 32 33  1  0
 28 35  2  0
 29 35  1  0
 30 36  2  0
 31 36  1  0
 34 37  1  0
 35 38  1  0
 32 39  1  0
 37 39  2  0
 26 40  1  0
 27 40  1  0
 33 40  1  0
 37 41  1  0
 34 42  1  0
 36 42  1  0
M  END
> <Source_Id>
D07263

> <Synonyms>
Clofezone (JAN/INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofezone (JAN/INN)

> <Canonical_Smiles>
O.O.CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3.CCN(CC)CCN=C(O)COc4ccc(Cl)cc4

> <MMDid>
35167

> <Molecular_Formula>
C33H45ClN4O6

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.30276371

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 20 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
M  END
> <Source_Id>
D07264

> <Synonyms>
Bumadizone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bumadizone (INN)

> <Canonical_Smiles>
CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c2ccccc2

> <MMDid>
35168

> <Molecular_Formula>
C19H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.163043

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  6 12  2  0
  7 12  1  0
 10 13  1  0
 11 13  2  0
  8 14  2  0
  9 14  1  0
  4 15  2  0
  5 15  1  0
 10 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 17 19  2  0
 11 20  1  0
 15 20  1  0
 19 20  1  0
 16 21  2  0
 16 22  1  0
M  END
> <Source_Id>
D07265

> <Synonyms>
Lonazolac (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lonazolac (INN)

> <Canonical_Smiles>
OC(=O)Cc1cn(nc1c2ccc(Cl)cc2)c3ccccc3

> <MMDid>
35169

> <Molecular_Formula>
C17H13ClN2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.06655571

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  2  0
  9 16  1  0
 15 16  1  0
  8 17  1  0
 16 17  2  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 18 21  2  0
 11 22  1  0
 17 22  1  0
 19 22  1  0
 18 23  1  0
 19 24  2  0
 21 25  1  0
  2 26  1  0
 14 26  1  0
M  END
> <Source_Id>
D07266

> <Synonyms>
Oxametacin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxametacin (INN)

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=NO)O)c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
35170

> <Molecular_Formula>
C19H17ClN2O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.08768571

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  2  0
 10 14  1  0
 13 14  2  0
 13 15  1  0
  9 17  2  0
 12 17  1  0
  1 18  1  0
 13 18  1  0
 12 19  1  0
 15 19  1  0
 16 19  1  0
 15 20  2  0
 16 21  2  0
 14 24  1  0
 16 24  1  0
 11 25  1  0
 18 25  1  0
 22 25  2  0
 23 25  2  0
M  END
> <Source_Id>
D07267

> <Synonyms>
Droxicam (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droxicam (INN)

> <Canonical_Smiles>
CN1C2=C(OC(=O)N(C2=O)c3ccccn3)c4ccccc4S1(=O)=O

> <MMDid>
35171

> <Molecular_Formula>
C16H11N3O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.041943

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
M  END
> <Source_Id>
D07268

> <Synonyms>
Ibuproxam (INN)
 Ibudros (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ibuproxam (INN)

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=NO)O

> <MMDid>
35172

> <Molecular_Formula>
C13H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.141579

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
 11  1  1  1
  6 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  2  0
 11 13  1  0
  9 14  2  0
 10 14  1  0
 12 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
D07269

> <Synonyms>
Dexketoprofen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexketoprofen (INN)

> <Canonical_Smiles>
C[C@@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2

> <MMDid>
35173

> <Molecular_Formula>
C16H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.094295

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  8  1  0
  2  9  1  0
  6 10  2  0
  7 10  1  0
  4 11  1  0
  6 12  1  0
  5 13  2  0
  7 14  2  0
 11 15  2  0
 13 15  1  0
 12 16  2  0
 14 16  1  0
 11 17  1  0
 12 17  1  0
 15 18  1  0
 16 18  1  0
 10 19  1  0
  8 20  2  0
  9 21  2  0
 17 22  2  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
  8 26  1  0
 13 26  1  0
  9 27  1  0
 14 27  1  0
M  END
> <Source_Id>
D07270

> <Synonyms>
Diacerein (INN)
 Zondar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diacerein (INN)

> <Canonical_Smiles>
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)O

> <MMDid>
35174

> <Molecular_Formula>
C19H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.05322

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 13 15  2  0
 14 15  1  0
 13 16  1  0
 12 17  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
M  END
> <Source_Id>
D07271

> <Synonyms>
Oxycinchophen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxycinchophen (INN)

> <Canonical_Smiles>
OC(=O)c1c(O)c(nc2ccccc12)c3ccccc3

> <MMDid>
35175

> <Molecular_Formula>
C16H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.073894

$$$$

  SciTegic01210910592D

 47 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 14 16  1  0
 15 17  1  0
  8 24  2  0
  9 24  1  0
 18 24  1  0
 10 25  1  0
 19 25  1  0
 20 25  2  0
 14 26  1  0
 21 26  2  0
 15 27  1  0
 22 27  2  0
 11 28  2  0
 12 28  1  0
 23 29  2  0
 26 29  1  0
 30 18  1  1
 29 30  1  0
 31 19  1  1
 13 32  1  0
 21 33  1  0
 20 34  1  0
 32 34  2  0
 23 35  1  0
 33 35  2  0
 22 36  1  0
 27 37  1  0
 31 37  1  0
 36 38  2  0
 37 39  2  0
 38 39  1  0
  1 40  1  0
 16 40  1  0
 30 40  1  0
  2 41  1  0
  3 41  1  0
 17 41  1  0
 31 41  1  0
  4 42  1  0
 32 42  1  0
  5 43  1  0
 33 43  1  0
  6 44  1  0
 36 44  1  0
  7 45  1  0
 38 45  1  0
 28 46  1  0
 39 46  1  0
 34 47  1  0
 35 47  1  0
M  CHG  1  41   1
M  END
> <Source_Id>
D07272

> <Synonyms>
Dimethyltubocurarine (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethyltubocurarine (BAN)

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6N(C)CCc7cc(OC)c(Oc1c2)cc67)cc5

> <MMDid>
35176

> <Molecular_Formula>
C39H45N2O6

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
637.328312

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 21  1  0
  2 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  2  0
 18 26  2  0
 21 27  2  0
 23 27  1  0
 22 28  2  0
 24 28  1  0
 29 30  2  0
 19 31  2  0
 21 31  1  0
 25 31  1  0
 20 32  2  0
 22 32  1  0
 26 32  1  0
 25 33  1  0
 27 33  1  0
 29 33  1  0
 26 34  1  0
 28 34  1  0
 30 34  1  0
M  CHG  4  31   1  32   1  35  -1  36  -1
M  END
> <Source_Id>
D07273

> <Synonyms>
Fazadinium bromide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fazadinium bromide (INN)

> <Canonical_Smiles>
[Br-].[Br-].Cc1c(c2ccccc2)n(N=Nn3c(c(C)[n+]4ccccc34)c5ccccc5)c6cccc[n+]16

> <MMDid>
35177

> <Molecular_Formula>
C28H24Br2N6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.0429192

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 10  2  0
  8 11  1  0
  9 12  1  0
  6 13  1  0
  9 13  1  0
M  END
> <Source_Id>
D07274

> <Synonyms>
Styramate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Styramate (INN)

> <Canonical_Smiles>
OC(COC(=N)O)c1ccccc1

> <MMDid>
35178

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  9 14  2  0
 10 14  1  0
 12 15  1  0
 13 15  1  0
  4 20  1  0
 14 20  1  0
 16 20  1  0
 17 20  1  0
 18 21  2  0
 16 22  2  0
 19 22  1  0
 12 23  1  0
 17 23  1  0
 19 23  1  0
 16 24  1  0
 17 25  2  0
 18 26  1  0
 19 27  2  0
 11 28  1  0
 13 28  1  0
 15 29  1  0
 18 29  1  0
M  END
> <Source_Id>
D07275

> <Synonyms>
Febarbamate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Febarbamate (INN)

> <Canonical_Smiles>
CCCCOCC(CN1C(=O)N=C(O)C(CC)(C1=O)c2ccccc2)OC(=N)O

> <MMDid>
35179

> <Molecular_Formula>
C20H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.189987

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  1  0
  1 12  1  0
  5 13  1  0
  9 13  2  0
  6 14  2  0
 10 15  2  0
 14 15  1  0
  7 16  1  0
 15 16  1  0
 10 17  1  0
  9 18  1  0
 19 11  1  1
  8 20  2  0
 17 20  1  0
 13 21  1  0
 14 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 21 26  2  0
 25 26  1  0
 24 27  1  0
 12 28  2  0
 16 28  1  1
 11 29  1  0
 12 30  1  0
 17 31  2  0
 22 32  1  1
 23 33  1  1
 24 34  1  1
  2 35  1  0
 25 35  1  0
  3 36  1  0
 26 36  1  0
 18 37  1  0
 27 37  1  1
 19 38  1  0
 27 38  1  0
  4 39  1  0
 20 39  1  0
M  END
> <Source_Id>
D07276

> <Synonyms>
Thiocolchicoside (INN)
 Coltramyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thiocolchicoside (INN)

> <Canonical_Smiles>
COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc3CC[C@@H](N=C(C)O)C4=CC(=O)C(=CC=C4c3c1OC)SC

> <MMDid>
35180

> <Molecular_Formula>
C27H33NO10S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.18252

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 12 17  1  0
 10 18  1  0
 16 18  2  0
  1 19  1  0
 14 19  1  0
 15 19  1  0
 15 20  2  0
M  END
> <Source_Id>
D07277

> <Synonyms>
Tetrazepam (INN)
 Myolastan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetrazepam (INN)

> <Canonical_Smiles>
CN1C(=O)CN=C(C2=CCCCC2)c3cc(Cl)ccc13

> <MMDid>
35181

> <Molecular_Formula>
C16H17ClN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.10294071

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  3  4  1  0
  3  5  1  0
  2  6  2  0
  4  6  1  0
  2  7  1  0
  5  7  2  0
  1  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
M  END
> <Source_Id>
D07278

> <Synonyms>
Tisopurine (INN)
 Exuracid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tisopurine (INN)

> <Canonical_Smiles>
Sc1ncnc2n[nH]cc12

> <MMDid>
35182

> <Molecular_Formula>
C5H4N4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.015667

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
 11 12  2  0
  9 13  1  0
 11 14  1  0
 13 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
M  END
> <Source_Id>
D07279

> <Synonyms>
Isobromindione (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Isobromindione (INN)

> <Canonical_Smiles>
Brc1ccc2C(=O)C(C(=O)c2c1)c3ccccc3

> <MMDid>
35183

> <Molecular_Formula>
C15H9BrO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.9785926

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
  7 11  1  0
  8 12  2  0
 10 13  2  0
 12 13  1  0
  9 14  2  0
 12 14  1  0
 10 15  1  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
D07280

> <Synonyms>
Cinchophen (BAN)
 Cincain (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinchophen (BAN)

> <Canonical_Smiles>
OC(=O)c1cc(nc2ccccc12)c3ccccc3

> <MMDid>
35184

> <Molecular_Formula>
C16H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.078979

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  1 12  1  0
  4 13  1  0
 10 13  1  0
  8 14  1  0
 10 14  1  0
 15  5  1  1
  6 16  1  0
 16 12  1  1
 17  7  1  1
 15 17  1  0
 11 18  1  0
 15 19  1  0
 19 18  1  1
  2 20  1  0
  9 20  1  0
 13 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 16 21  1  0
 17 21  1  0
 12 22  2  0
 14 23  1  0
 18 24  2  0
M  END
> <Source_Id>
D07282

> <Synonyms>
Alfaxalone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alfaxalone (INN)

> <Canonical_Smiles>
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4CC(O)CCC4(C)[C@@H]3C(=O)C[C@]12C

> <MMDid>
35185

> <Molecular_Formula>
C21H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.235145

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 12 13  1  0
 11 14  1  0
  1 15  1  0
 13 15  1  1
 12 16  2  0
M  END
> <Source_Id>
D07283

> <Synonyms>
Esketamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Esketamine (INN)

> <Canonical_Smiles>
CN[C@]1(CCCCC1=O)c2ccccc2Cl

> <MMDid>
35186

> <Molecular_Formula>
C13H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.09204171

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  2 10  1  0
  6 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  2  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
  9 15  1  0
 12 16  2  0
 13 16  1  0
 12 17  1  0
M  END
> <Source_Id>
D07284

> <Synonyms>
Butanilicaine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butanilicaine (INN)

> <Canonical_Smiles>
CCCCNCC(=Nc1c(C)cccc1Cl)O

> <MMDid>
35187

> <Molecular_Formula>
C13H19ClN2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.11859071

$$$$

  SciTegic01210910592D

 37 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  8  2  0
  7  9  2  0
  2 11  1  0
  3 12  1  0
 10 13  1  0
  6 17  1  0
 14 17  1  0
  4 18  1  0
 15 18  2  0
  5 19  1  0
 16 19  2  0
 20  7  1  1
 21 14  1  1
 20 21  1  0
  8 22  1  0
  9 23  1  0
 17 24  2  0
 22 25  2  0
 24 25  1  0
 23 26  1  0
 18 27  1  0
 19 28  1  0
 29 10  1  1
 20 29  1  0
 24 29  1  0
 26 29  1  0
 11 30  2  0
 15 30  1  0
 12 31  2  0
 16 31  1  0
  1 32  1  0
 13 32  1  0
 21 32  1  0
 27 33  2  0
 28 34  2  0
 22 35  1  0
 27 35  1  0
 23 36  1  1
 28 36  1  0
 25 37  1  0
 26 37  1  1
M  END
> <Source_Id>
D07285

> <Synonyms>
Nicomorphine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nicomorphine (INN)

> <Canonical_Smiles>
CN1CC[C@]23[C@@H]4Oc5c(OC(=O)c6cccnc6)ccc(C[C@H]1[C@H]2C=C[C@H]4OC(=O)c7cccnc7)c35

> <MMDid>
35188

> <Molecular_Formula>
C29H25N3O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.179422

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  2  0
  8  9  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
 10 13  1  0
 14  5  1  1
 15 10  1  1
 14 15  1  0
  6 16  1  0
  7 17  1  0
 13 18  2  0
 16 19  2  0
 18 19  1  0
 17 20  1  0
 21  8  1  1
 14 21  1  0
 18 21  1  0
 20 21  1  0
  3 22  1  0
  9 22  1  0
 15 22  1  0
 11 23  2  0
 12 24  2  0
 11 25  1  0
 16 25  1  0
 12 26  1  0
 17 26  1  1
 19 27  1  0
 20 27  1  1
M  END
> <Source_Id>
D07286

> <Synonyms>
Diamorphine (BAN)
 Heroin
 Diacetylmorphine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diamorphine (BAN)

> <Canonical_Smiles>
CN1CC[C@]23[C@@H]4Oc5c(OC(=O)C)ccc(C[C@H]1[C@H]2C=C[C@H]4OC(=O)C)c35

> <MMDid>
35189

> <Molecular_Formula>
C21H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.157624

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 16 18  1  0
 17 19  1  0
 21  1  1  1
 20 21  1  0
 10 22  2  0
 11 22  1  0
 12 23  2  0
 13 23  1  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
 24 25  1  0
 16 26  1  0
 17 26  1  0
 20 26  1  0
 14 27  1  0
 15 27  1  0
 24 27  1  0
 24 28  2  0
 18 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D07287

> <Synonyms>
Dextromoramide (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextromoramide (BAN)

> <Canonical_Smiles>
C[C@@H](CN1CCOCC1)C(C(=O)N2CCCC2)(c3ccccc3)c4ccccc4

> <MMDid>
35190

> <Molecular_Formula>
C25H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.246378

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 17  1  0
  9 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 26  1  0
 22 26  1  0
 23 26  1  0
 24 26  1  0
 15 27  1  0
 16 27  1  0
 25 27  1  0
 22 28  3  0
 25 29  2  0
 19 30  1  0
 20 30  1  0
 21 30  1  0
 17 31  1  0
 18 31  1  0
 27 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D07288

> <Synonyms>
Piritramide (INN)
 Dipidolor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piritramide (INN)

> <Canonical_Smiles>
OC(=N)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)N4CCCCC4

> <MMDid>
35191

> <Molecular_Formula>
C27H34N4O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.273261

$$$$

  SciTegic01210910592D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 11 24  2  0
 12 24  1  0
 13 25  2  0
 14 25  1  0
 17 26  1  0
 18 26  1  0
 15 27  2  0
 16 28  2  0
 27 28  1  0
  2 29  1  0
 19 31  1  0
 23 31  1  0
 24 31  1  0
 25 31  1  0
 23 32  3  0
 20 33  1  0
 21 33  1  0
 22 33  1  0
 26 34  1  0
 27 34  1  0
 30 34  1  0
 28 35  1  0
 29 35  1  0
 30 35  1  0
 29 36  2  0
 30 37  2  0
M  END
> <Source_Id>
D07289
DB01459

> <Synonyms>
Bezitramide (INN)
 Burgodin (TN)
Bezitramide

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bezitramide (INN)

> <Canonical_Smiles>
CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC2)c5ccccc15

> <MMDid>
35192

> <Molecular_Formula>
C31H32N4O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.252526

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  8 10  2  0
  9 10  1  0
  8 11  1  0
  6 12  2  0
  7 13  2  0
 11 14  2  0
 11 15  1  0
  6 16  1  0
  9 16  1  0
  7 17  1  0
 10 17  1  0
M  END
> <Source_Id>
D07290

> <Synonyms>
Dipyrocetyl (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dipyrocetyl (INN)

> <Canonical_Smiles>
CC(=O)Oc1cccc(C(=O)O)c1OC(=O)C

> <MMDid>
35193

> <Molecular_Formula>
C11H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.04774

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  2 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
  5 15  2  0
  6 16  2  0
 15 16  1  0
 15 17  1  0
 11 18  2  0
 13 18  1  0
 11 19  1  0
 12 20  2  0
 17 21  2  0
 12 22  1  0
 16 22  1  0
 14 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D07291

> <Synonyms>
Benorilate (INN)
 Benorylate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benorilate (INN)

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)Oc2ccc(cc2)N=C(C)O

> <MMDid>
35194

> <Molecular_Formula>
C17H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.095024

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  7 12  2  0
  8 13  2  0
 12 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
 12 16  1  0
 11 17  2  0
 16 18  2  0
  2 19  1  0
 14 19  1  0
 11 20  1  0
 13 20  1  0
 15 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D07292

> <Synonyms>
Guacetisal (INN)
 Prontomucil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Guacetisal (INN)

> <Canonical_Smiles>
COc1ccccc1OC(=O)c2ccccc2OC(=O)C

> <MMDid>
35195

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 14  1  0
 13 14  2  0
 12 15  1  0
 13 15  1  0
M  END
> <Source_Id>
D07293

> <Synonyms>
Imidazole salicylate (INN)
 Selezen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imidazole salicylate (INN)

> <Canonical_Smiles>
OC(=O)c1ccccc1O.c2c[nH]cn2

> <MMDid>
35196

> <Molecular_Formula>
C10H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.069143

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
  3 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
  4 16  1  0
  5 16  1  0
 10 16  1  0
 11 17  1  0
 14 18  2  0
 13 19  1  0
 14 19  1  0
M  END
> <Source_Id>
D07294

> <Synonyms>
Propacetamol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propacetamol (INN)

> <Canonical_Smiles>
CCN(CC)CC(=O)Oc1ccc(cc1)N=C(C)O

> <MMDid>
35197

> <Molecular_Formula>
C14H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.147393

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  2  0
  3 16  1  0
  5 16  1  0
  4 17  1  0
  6 17  1  0
 10 18  2  0
 14 18  1  0
 11 19  2  0
 18 19  1  0
 12 20  2  0
 15 21  1  0
 20 21  1  0
 19 22  1  0
 13 23  1  0
 14 23  1  0
 20 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 21 25  1  0
M  END
> <Source_Id>
D07295

> <Synonyms>
Viminol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Viminol (INN)

> <Canonical_Smiles>
CCC(C)N(CC(O)c1cccn1Cc2ccccc2Cl)C(C)CC

> <MMDid>
35198

> <Molecular_Formula>
C21H31ClN2O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.21249071

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  1 12  1  0
  4 13  1  0
 10 13  1  0
 14 11  1  1
 15  5  1  1
 14 15  1  0
 16  6  1  1
 14 16  1  0
 10 17  2  0
 11 18  1  0
 17 18  1  0
 19  2  1  1
  7 19  1  0
 15 19  1  0
 17 19  1  0
 20  3  1  1
  8 20  1  0
 16 20  1  0
  9 21  1  0
 12 21  1  0
 20 21  1  0
 18 22  1  1
 22 23  1  0
 22 24  1  0
 22 25  1  0
 12 26  2  0
 13 27  2  0
 21 28  1  1
M  END
> <Source_Id>
D07296

> <Synonyms>
Flumedroxone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumedroxone (INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(F)(F)F

> <MMDid>
35199

> <Molecular_Formula>
C22H29F3O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.2068796

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  7  9  1  0
  4 10  1  0
  8 10  1  0
  5 11  1  0
  7 11  1  0
 12 13  2  0
  8 14  2  0
 12 15  1  0
 14 15  1  0
  5 16  1  0
  6 16  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  1  0
M  END
> <Source_Id>
D07297

> <Synonyms>
Iprazochrome (INN)
 Divascan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iprazochrome (INN)

> <Canonical_Smiles>
CC(C)N1CC(O)C2=C\C(=N\NC(=N)O)\C(=O)C=C12

> <MMDid>
35200

> <Molecular_Formula>
C12H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.122241

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 26 18  1  1
 25 26  1  0
 23 27  1  0
 24 27  1  0
 25 27  1  0
 19 28  1  0
 26 28  1  0
M  END
> <Source_Id>
D07298

> <Synonyms>
Barbexaclone (INN)
 Maliasin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barbexaclone (INN)

> <Canonical_Smiles>
CCC1(C(=NC(=O)N=C1O)O)c2ccccc2.CN[C@H](C)CC3CCCCC3

> <MMDid>
35201

> <Molecular_Formula>
C22H33N3O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.252192

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1 10  1  0
  6 11  2  0
  7 11  1  0
  8 11  1  0
 12  9  1  1
 12 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  2  0
 12 15  1  0
 10 16  1  0
 13 17  1  0
  2 18  1  0
  9 18  1  0
M  END
> <Source_Id>
D07299

> <Synonyms>
Lacosamide (USAN/INN)
 Erlosamide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Lacosamide (USAN/INN)

> <Canonical_Smiles>
COC[C@H](N=C(C)O)C(=NCc1ccccc1)O

> <MMDid>
35202

> <Molecular_Formula>
C13H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.131743

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 12  2  0
 10 13  1  0
M  END
> <Source_Id>
D07300

> <Synonyms>
Beclamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beclamide (INN)

> <Canonical_Smiles>
OC(=NCc1ccccc1)CCCl

> <MMDid>
35203

> <Molecular_Formula>
C10H12ClNO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.06074171

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 11 17  1  0
 12 17  1  0
 14 17  1  0
 16 17  1  0
 15 18  2  0
 16 18  1  0
  3 19  1  0
  4 19  1  0
 13 19  1  0
 15 20  1  0
 16 21  2  0
M  END
> <Source_Id>
D07301

> <Synonyms>
Phenglutarimide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phenglutarimide (INN)

> <Canonical_Smiles>
CCN(CC)CCC1(CCC(=NC1=O)O)c2ccccc2

> <MMDid>
35204

> <Molecular_Formula>
C17H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.183778

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
 11 12  1  0
  8 13  1  0
  8 14  1  0
 11 17  1  0
 15 17  1  0
 16 17  1  0
  9 18  2  0
 10 18  1  0
 12 19  1  0
 15 19  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
 13 22  1  0
 20 23  2  0
 14 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D07302

> <Synonyms>
Bornaprine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bornaprine (INN)

> <Canonical_Smiles>
CCN(CC)CCCOC(=O)C1(CC2CCC1C2)c3ccccc3

> <MMDid>
35205

> <Molecular_Formula>
C21H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.235479

$$$$

  SciTegic01210910592D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  6 15  2  0
 14 15  1  0
 12 16  1  0
 13 16  1  0
 10 17  1  0
 12 17  1  0
 11 18  1  0
 13 18  1  0
  7 19  2  0
 15 19  1  0
  8 20  2  0
  9 21  2  0
 20 21  1  0
 16 22  2  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 17 23  1  0
 18 23  1  0
 14 24  1  0
 21 24  1  0
M  END
> <Source_Id>
D07303

> <Synonyms>
Tropatepine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tropatepine (INN)

> <Canonical_Smiles>
CN1C2CCC1CC(=C3c4ccccc4CSc5ccccc35)C2

> <MMDid>
35206

> <Molecular_Formula>
C22H23NS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.15512

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  1  0
  5  9  1  0
  8  9  2  0
  7 10  1  0
  7 11  1  1
  8 12  1  0
  9 13  1  0
 10 14  2  0
  1 15  1  0
 10 15  1  0
M  END
> <Source_Id>
D07304

> <Synonyms>
Melevodopa (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melevodopa (INN)

> <Canonical_Smiles>
COC(=O)[C@H](N)Cc1ccc(O)c(O)c1

> <MMDid>
35207

> <Molecular_Formula>
C10H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.084459

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  8  1  0
  7  9  1  0
  2 13  1  0
 10 13  2  0
 11 13  1  0
  3 14  1  0
 10 15  1  0
 14 15  2  0
  4 17  1  0
 16 17  2  0
  5 18  2  0
 16 18  1  0
  6 19  1  0
  7 19  1  0
 11 19  1  0
  8 20  1  0
  9 20  1  0
 16 20  1  0
 12 21  1  0
 14 21  1  0
 12 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D07305

> <Synonyms>
Piribedil (INN)
 Trivastal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Piribedil (INN)

> <Canonical_Smiles>
C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3

> <MMDid>
35208

> <Molecular_Formula>
C16H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.142976

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 14 21  1  0
 15 21  1  0
 18 21  1  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D07306

> <Synonyms>
Budipine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Budipine (INN)

> <Canonical_Smiles>
CC(C)(C)N1CCC(CC1)(c2ccccc2)c3ccccc3

> <MMDid>
35209

> <Molecular_Formula>
C21H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.214349

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  2  0
  1 14  1  0
 12 14  1  0
 13 14  1  0
  8 15  1  0
 10 15  2  0
 11 15  1  0
  6 16  2  0
 10 17  1  0
  7 18  2  0
 16 18  1  0
  9 19  1  0
 17 19  2  0
 11 20  3  0
  2 21  1  0
  3 21  1  0
 12 21  1  0
 13 22  1  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07307

> <Synonyms>
Cyamemazine (INN)
 Tercian (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyamemazine (INN)

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2Sc3ccc(cc13)C#N

> <MMDid>
35210

> <Molecular_Formula>
C19H21N3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.145618

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 12  1  0
  7 13  1  0
 10 15  1  0
 14 15  2  0
  8 16  2  0
 14 17  1  0
  9 18  2  0
 16 18  1  0
 11 19  1  0
 17 19  2  0
 15 20  1  0
  3 21  1  0
  4 21  1  0
 12 21  1  0
 13 22  1  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07308

> <Synonyms>
Chlorproethazine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorproethazine (INN)

> <Canonical_Smiles>
CCN(CC)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
35211

> <Molecular_Formula>
C19H23ClN2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.12704671

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  8 13  1  0
  9 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  3 16  1  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 18  1  0
 12 18  1  0
 16 19  2  0
M  END
> <Source_Id>
D07309

> <Synonyms>
Melperone (INN)
 Bunil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Melperone (INN)

> <Canonical_Smiles>
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1

> <MMDid>
35212

> <Molecular_Formula>
C16H22FNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.1685422

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  8  1  0
  7 12  1  0
 11 12  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 13 15  1  0
  9 16  1  0
 14 16  2  0
 13 17  1  0
 14 18  1  0
 11 19  1  0
 17 19  2  0
  4 20  1  0
  8 20  1  0
 12 20  1  0
 17 21  1  0
  3 24  1  0
 15 24  1  0
  5 25  1  0
 16 25  1  0
 22 25  2  0
 23 25  2  0
M  END
> <Source_Id>
D07310

> <Synonyms>
Amisulpride (INN)
 Deniban (TN)
 Solian (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amisulpride (INN)

> <Canonical_Smiles>
CCN1CCCC1CN=C(O)c2cc(c(N)cc2OC)S(=O)(=O)CC

> <MMDid>
35213

> <Molecular_Formula>
C17H27N3O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.172228

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6 12  1  0
 11 12  1  0
  9 13  2  0
 10 13  1  0
  9 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 14 17  1  0
 11 19  1  0
 17 19  2  0
  7 20  1  0
  8 20  1  0
 12 20  1  0
 17 21  1  0
  2 24  1  0
 15 24  1  0
  3 25  1  0
 16 25  1  0
 13 26  1  0
 18 26  1  0
 22 26  2  0
 23 26  2  0
M  END
> <Source_Id>
D07311

> <Synonyms>
Veralipride (INN)
 Agreal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Veralipride (INN)

> <Canonical_Smiles>
COc1cc(cc(C(=NCC2CCCN2CC=C)O)c1OC)S(=O)(=O)N

> <MMDid>
35214

> <Molecular_Formula>
C17H25N3O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.151493

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  4  8  1  0
  5 11  1  0
 11 10  1  1
  6 12  1  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
 13 14  2  0
 13 15  1  0
 10 17  1  0
 15 17  2  0
  3 18  1  0
  8 18  1  0
 11 18  1  0
 15 19  1  0
  2 22  1  0
 14 22  1  0
 12 23  1  0
 16 23  1  0
 20 23  2  0
 21 23  2  0
M  END
> <Source_Id>
D07312

> <Synonyms>
Levosulpiride (INN)
 Levopraid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levosulpiride (INN)

> <Canonical_Smiles>
CCN1CCC[C@@H]1CN=C(O)c2cc(ccc2OC)S(=O)(=O)N

> <MMDid>
35215

> <Molecular_Formula>
C15H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.140928

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 10 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
 16 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
D07313

> <Synonyms>
Prothipendyl (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prothipendyl (INN)

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3cccnc13

> <MMDid>
35216

> <Molecular_Formula>
C16H19N3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.129968

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  2 10  1  0
  6 13  2  0
  7 13  1  0
  8 14  1  0
 11 14  2  0
 11 15  1  0
  9 16  1  0
 15 16  2  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 14 19  1  0
 12 20  1  0
 18 20  2  0
 10 21  1  0
 16 21  1  0
 17 21  1  0
 17 22  2  0
M  END
> <Source_Id>
D07314

> <Synonyms>
Pinazepam (INN)
 Domar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pinazepam (INN)

> <Canonical_Smiles>
Clc1ccc2N(CC#C)C(=O)CN=C(c3ccccc3)c2c1

> <MMDid>
35217

> <Molecular_Formula>
C18H13ClN2O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.07164071

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  2  0
 11 14  1  0
 10 15  1  0
 14 15  2  0
 12 16  1  0
 14 16  1  0
 17 18  1  0
 13 20  1  0
 16 21  2  0
 17 21  1  0
  1 22  1  0
  2 22  1  0
 19 22  1  0
  3 23  1  0
 15 23  1  0
 18 23  1  0
 18 24  2  0
 19 25  2  0
 17 26  1  0
 19 26  1  0
M  END
> <Source_Id>
D07315
DB01489

> <Synonyms>
Camazepam (INN)
Camazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Camazepam (INN)

> <Canonical_Smiles>
CN(C)C(=O)OC1N=C(c2ccccc2)c3cc(Cl)ccc3N(C)C1=O

> <MMDid>
35218

> <Molecular_Formula>
C19H18ClN3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.10366971

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  2  0
  5 16  1  0
 15 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 18 21  1  0
 19 21  1  0
  2 22  1  0
  3 22  1  0
 15 22  1  0
 16 23  1  0
 20 23  1  0
 17 24  1  0
 21 24  1  0
M  END
> <Source_Id>
D07316

> <Synonyms>
Captodiame (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Captodiame (BAN)

> <Canonical_Smiles>
CCCCSc1ccc(cc1)C(SCCN(C)C)c2ccccc2

> <MMDid>
35219

> <Molecular_Formula>
C21H29NS2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.174141

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  7  1  0
  4  7  1  0
  5  7  1  0
  6  8  2  0
  6  9  1  0
  6 10  1  0
  7 10  1  0
M  END
> <Source_Id>
D07317

> <Synonyms>
Emylcamate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Emylcamate (INN)

> <Canonical_Smiles>
CCC(C)(CC)OC(=N)O

> <MMDid>
35220

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5 10  2  0
  9 10  1  0
  6 12  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  9 14  1  0
  7 15  1  0
 10 15  1  0
  8 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D07318

> <Synonyms>
Mephenoxalone (INN)
 Dorsiflex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mephenoxalone (INN)

> <Canonical_Smiles>
COc1ccccc1OCC2CN=C(O)O2

> <MMDid>
35221

> <Molecular_Formula>
C11H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.084459

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 13  1  0
  2 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
 10 16  2  0
 10 17  1  0
 12 18  1  0
  9 19  1  0
 17 19  2  0
 11 20  2  0
 17 21  1  0
 18 21  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 14 24  1  0
 11 25  1  0
 22 25  2  0
 19 26  1  0
 20 26  1  0
 23 27  2  0
  3 28  1  0
 12 28  1  0
 13 29  1  0
 23 29  1  0
 15 30  1  0
 16 30  1  0
M  END
> <Source_Id>
D07319

> <Synonyms>
Gedocarnil (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Gedocarnil (INN)

> <Canonical_Smiles>
COCc1c(ncc2[nH]c3ccc(Oc4ccc(Cl)cc4)cc3c12)C(=O)OC(C)C

> <MMDid>
35222

> <Molecular_Formula>
C23H21ClN2O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.11898571

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  2  0
 11 14  1  0
 10 15  1  0
 14 15  2  0
  2 17  1  0
 12 17  1  0
 14 17  1  0
 13 18  1  0
  3 19  1  0
 16 19  2  0
 15 20  1  0
 16 20  1  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D07320

> <Synonyms>
Etifoxine (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etifoxine (INN/BAN)

> <Canonical_Smiles>
CCN=C1Nc2ccc(Cl)cc2C(C)(O1)c3ccccc3

> <MMDid>
35223

> <Molecular_Formula>
C17H17ClN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.10294071

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
D07321

> <Synonyms>
Vinylbital (INN)
 Vinylbitone

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinylbital (INN)

> <Canonical_Smiles>
CCCC(C)C1(C=C)C(=NC(=O)N=C1O)O

> <MMDid>
35224

> <Molecular_Formula>
C11H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.116093

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
D07322

> <Synonyms>
Vinbarbital (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Vinbarbital (INN)

> <Canonical_Smiles>
CC\C=C(/C)\C1(CC)C(=NC(=O)N=C1O)O

> <MMDid>
35225

> <Molecular_Formula>
C11H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.116093

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  END
> <Source_Id>
D07323

> <Synonyms>
Cyclobarbital (INN)
 Ciclobarbital (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclobarbital (INN)

> <Canonical_Smiles>
CCC1(C(=NC(=O)N=C1O)O)C2=CCCCC2

> <MMDid>
35226

> <Molecular_Formula>
C12H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.116093

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
  2  6  1  0
  5  6  1  0
  4 10  1  0
  5 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  2  0
M  END
> <Source_Id>
D07324

> <Synonyms>
Proxibarbal (INN)
 Centralgol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Proxibarbal (INN)

> <Canonical_Smiles>
CC(O)CC1(CC=C)C(=NC(=O)N=C1O)O

> <MMDid>
35227

> <Molecular_Formula>
C10H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.095358

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  4  5  1  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
  7 13  1  0
  5 14  1  0
  6 14  1  0
M  END
> <Source_Id>
D07325
DB01534

> <Synonyms>
Chloralodol (INN)
 Chlorhexadol
Chlorhexadol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Chloralodol (INN)

> <Canonical_Smiles>
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl

> <MMDid>
35228

> <Molecular_Formula>
C8H15Cl3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.00867813

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  6 15  1  0
 12 15  2  0
  4 16  2  0
 12 17  1  0
  5 18  2  0
 16 18  1  0
 14 19  2  0
  7 20  1  0
 17 20  2  0
 13 21  1  0
 16 22  1  0
 17 22  1  0
 19 23  1  0
 18 24  1  0
 13 25  1  0
 22 25  2  0
 19 26  1  0
 21 26  2  0
  1 27  1  0
  8 27  1  0
  9 27  1  0
 10 28  1  0
 11 28  1  0
 14 28  1  0
 20 29  1  0
 21 29  1  0
 23 29  1  0
 15 30  1  0
 23 31  2  0
 30 32  2  0
 30 33  2  0
M  END
> <Source_Id>
D07326

> <Synonyms>
Loprazolam (INN)
 Dormonoct (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Loprazolam (INN)

> <Canonical_Smiles>
CN1CCN(CC1)\C=C\2/N=C3CN=C(c4ccccc4Cl)c5cc(ccc5N3C2=O)N(=O)=O

> <MMDid>
35229

> <Molecular_Formula>
C23H21ClN6O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.13636671

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  3 11  2  0
  9 12  1  0
  4 13  2  0
 11 13  1  0
  6 14  1  0
 12 14  2  0
 11 15  1  0
 12 15  1  0
 16 17  1  0
 10 18  1  0
 13 19  1  0
 15 20  2  0
 16 20  1  0
  7 21  1  0
 14 21  1  0
 17 21  1  0
  8 22  1  0
 16 23  1  0
 17 24  2  0
M  END
> <Source_Id>
D07327

> <Synonyms>
Doxefazepam (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxefazepam (INN)

> <Canonical_Smiles>
OCCN1C(=O)C(O)N=C(c2ccccc2F)c3cc(Cl)ccc13

> <MMDid>
35230

> <Molecular_Formula>
C17H14ClFN2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.06769891

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
  6 11  1  0
 10 11  2  0
  4 12  2  0
 10 13  1  0
  5 14  2  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
 12 16  1  0
 13 16  1  0
 17 18  1  0
 11 19  1  0
 14 20  1  0
  8 21  3  0
 16 22  2  0
 17 22  1  0
  9 23  1  0
 15 23  1  0
 18 23  1  0
 17 24  1  0
 18 25  2  0
M  END
> <Source_Id>
D07328
DB01594

> <Synonyms>
Cinolazepam (INN)
 Gerodorm (TN)
Cinolazepam

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Cinolazepam (INN)

> <Canonical_Smiles>
OC1N=C(c2ccccc2F)c3cc(Cl)ccc3N(CCC#N)C1=O

> <MMDid>
35231

> <Molecular_Formula>
C18H13ClFN3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.06803291

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  9  1  0
  4  9  1  0
  7  9  1  0
  8  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  2  0
  8 12  1  0
M  END
> <Source_Id>
D07329

> <Synonyms>
Pyrithyldione (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrithyldione (INN)

> <Canonical_Smiles>
CCC1(CC)C(=NC=CC1=O)O

> <MMDid>
35232

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6  9  1  0
M  END
> <Source_Id>
D07330

> <Synonyms>
Clomethiazole (INN)
 Distraneurine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomethiazole (INN)

> <Canonical_Smiles>
Cc1ncsc1CCCl

> <MMDid>
35233

> <Molecular_Formula>
C6H8ClNS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.00659771

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  9 13  1  0
 10 13  1  0
M  END
> <Source_Id>
D07331

> <Synonyms>
Hexapropymate (INN)
 Merinax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Hexapropymate (INN)

> <Canonical_Smiles>
OC(=N)OC1(CC#C)CCCCC1

> <MMDid>
35234

> <Molecular_Formula>
C10H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.110279

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Source_Id>
D07332

> <Synonyms>
Methylpentynol (INN)
 Meparfynol
 Methylparafynol
 Atemorin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Methylpentynol (INN)

> <Canonical_Smiles>
CCC(C)(O)C#C

> <MMDid>
35235

> <Molecular_Formula>
C6H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.073165

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  6  1  0
  5  7  2  0
  2  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  1  0
  1 16  1  0
  8 16  1  0
  3 17  1  0
 15 17  2  0
  4 18  2  0
  5 18  1  0
  6 19  2  0
  7 19  1  0
 17 20  1  0
 18 21  1  0
  9 22  2  0
 15 22  1  0
 16 23  1  0
 20 23  2  0
 10 24  1  0
 11 24  1  0
 12 24  1  0
 13 25  1  0
 14 25  1  0
 19 25  1  0
 20 26  1  0
M  END
> <Source_Id>
D07333

> <Synonyms>
Niaprazine (INN)
 Nopron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Niaprazine (INN)

> <Canonical_Smiles>
CC(CCN1CCN(CC1)c2ccc(F)cc2)N=C(O)c3cccnc3

> <MMDid>
35236

> <Molecular_Formula>
C20H25FN4O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.2012392

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  2  0
 12 16  1  0
  9 17  2  0
 13 17  1  0
 10 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
 14 20  1  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
 15 21  1  0
 21 22  2  0
M  END
> <Source_Id>
D07334

> <Synonyms>
Imipraminoxide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Imipraminoxide (INN)

> <Canonical_Smiles>
CN(=O)(C)CCCN1c2ccccc2CCc3ccccc13

> <MMDid>
35237

> <Molecular_Formula>
C19H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.188863

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  6  2  0
  5  7  2  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  3 13  1  0
 14 15  1  0
  8 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 15 18  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 13 21  1  0
 19 22  1  0
 20 22  1  0
 16 23  1  0
 22 23  1  0
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
D07335

> <Synonyms>
Amineptine (INN)
 Survector (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amineptine (INN)

> <Canonical_Smiles>
OC(=O)CCCCCCNC1c2ccccc2CCc3ccccc13

> <MMDid>
35238

> <Molecular_Formula>
C22H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.204179

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  5 16  2  0
  9 16  1  0
  6 17  2  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
  7 19  2  0
 16 19  1  0
  8 20  2  0
 17 20  1  0
 15 21  1  0
 18 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
 19 23  1  0
 20 23  1  0
 21 23  1  0
M  END
> <Source_Id>
D07336

> <Synonyms>
Quinupramine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Quinupramine (INN)

> <Canonical_Smiles>
C1CN2CCC1C(C2)N3c4ccccc4CCc5ccccc35

> <MMDid>
35239

> <Molecular_Formula>
C21H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.193948

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  4 13  2  0
  5 13  1  0
 12 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  1  0
 14 16  1  0
  9 17  2  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 11 19  1  0
 16 20  1  0
 19 20  1  0
 15 21  1  0
 16 22  2  0
M  END
> <Source_Id>
D07337

> <Synonyms>
Nialamide (NF/INN/BAN)
 Niamid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nialamide (NF/INN/BAN)

> <Canonical_Smiles>
OC(=NCc1ccccc1)CCNNC(=O)c2ccncc2

> <MMDid>
35240

> <Molecular_Formula>
C16H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.142976

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
  8 13  1  0
 11 14  2  0
 13 14  1  0
 11 15  1  0
  7 16  1  0
 10 16  1  0
M  END
> <Source_Id>
D07338

> <Synonyms>
Iproclozide (INN)
 Iproclozide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Iproclozide (INN)

> <Canonical_Smiles>
CC(C)NN=C(O)COc1ccc(Cl)cc1

> <MMDid>
35241

> <Molecular_Formula>
C11H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.08220571

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  6  1  0
  5  6  2  0
  1  7  1  0
  4  7  2  0
  4  8  1  0
  6  8  1  0
  3  9  1  0
  2 10  1  0
  8 10  2  0
  9 11  1  0
  9 12  1  1
  5 13  1  0
 10 13  1  0
  7 14  1  0
 11 15  2  0
 11 16  1  0
M  END
> <Source_Id>
D07339

> <Synonyms>
Oxitriptan (INN)
 Levothym (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxitriptan (INN)

> <Canonical_Smiles>
N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O

> <MMDid>
35242

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  4 11  1  0
  8 11  2  0
  5 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  6 18  1  0
  9 18  1  0
 10 18  1  0
  7 19  1  0
 13 19  1  0
M  END
> <Source_Id>
D07340

> <Synonyms>
Oxaflozane (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxaflozane (INN)

> <Canonical_Smiles>
CC(C)N1CCOC(C1)c2cccc(c2)C(F)(F)F

> <MMDid>
35243

> <Molecular_Formula>
C14H18F3NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.1340486

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 14  2  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
 13 16  1  0
  1 17  1  0
  2 17  1  0
 13 17  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D07341

> <Synonyms>
Medifoxamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Medifoxamine (INN)

> <Canonical_Smiles>
CN(C)CC(Oc1ccccc1)Oc2ccccc2

> <MMDid>
35244

> <Molecular_Formula>
C16H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.141579

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  2  9  1  0
  3  9  1  0
  8  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
M  END
> <Source_Id>
D07342

> <Synonyms>
Pivagabine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pivagabine (INN)

> <Canonical_Smiles>
CC(C)(C)C(=NCCCC(=O)O)O

> <MMDid>
35245

> <Molecular_Formula>
C9H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.120844

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
 10 12  1  0
  9 13  1  0
 10 13  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
  2 16  1  0
 15 16  1  0
M  END
> <Source_Id>
D07343
DB01463

> <Synonyms>
Fencamfamin (INN)
Fencamfamine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fencamfamin (INN)

> <Canonical_Smiles>
CCNC1C2CCC(C2)C1c3ccccc3

> <MMDid>
35246

> <Molecular_Formula>
C15H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.167399

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 12  1  0
 11 12  2  0
 10 13  2  0
 11 13  1  0
 10 14  1  0
  9 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D07344

> <Synonyms>
Fenozolone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenozolone (INN)

> <Canonical_Smiles>
CCN=C1OC(C(=N1)O)c2ccccc2

> <MMDid>
35247

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  2  0
  7  9  1  0
  8 10  1  0
  1 15  1  0
 11 15  2  0
 12 15  1  0
  2 16  2  0
  3 16  1  0
  4 17  2  0
  5 17  1  0
  6 18  1  0
 11 19  1  0
 18 19  2  0
 13 20  1  0
 16 21  1  0
  7 22  1  0
  8 22  1  0
 12 22  1  0
  9 23  1  0
 10 23  1  0
 20 23  1  0
 20 24  2  0
 13 25  1  0
 17 25  1  0
 14 26  1  0
 18 26  1  0
 14 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D07345

> <Synonyms>
Fipexide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fipexide (INN)

> <Canonical_Smiles>
Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1

> <MMDid>
35248

> <Molecular_Formula>
C20H21ClN2O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.11898571

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  5  7  2  0
  2  8  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
M  END
> <Source_Id>
D07346

> <Synonyms>
Oxiracetam (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxiracetam (INN)

> <Canonical_Smiles>
OC1CN(CC(=N)O)C(=O)C1

> <MMDid>
35249

> <Molecular_Formula>
C6H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.069143

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  1 11  1  0
  8 12  1  0
 10 12  1  0
  9 13  1  0
 12 13  2  0
  4 14  1  0
  5 15  1  0
 11 16  2  0
 13 16  1  0
  8 17  2  0
 11 17  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
  9 19  1  0
 14 20  2  0
 15 21  2  0
 16 22  1  0
  7 23  1  0
 14 23  1  0
 10 24  1  0
 15 24  1  0
M  END
> <Source_Id>
D07347

> <Synonyms>
Pirisudanol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirisudanol (INN)

> <Canonical_Smiles>
CN(C)CCOC(=O)CCC(=O)OCc1cnc(C)c(O)c1CO

> <MMDid>
35250

> <Molecular_Formula>
C16H24N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.163438

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 11 20  1  0
 15 20  1  0
 19 20  2  0
M  END
> <Source_Id>
D07348

> <Synonyms>
Adrafinil (INN)
 Olmifon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adrafinil (INN)

> <Canonical_Smiles>
ON=C(O)CS(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
35251

> <Molecular_Formula>
C15H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.077265

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  6  9  2  0
  7  9  1  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
M  END
> <Source_Id>
D07350

> <Synonyms>
Acetylleucine (INN)
 Tanganil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylleucine (INN)

> <Canonical_Smiles>
CC(C)CC(N=C(C)O)C(=O)O

> <MMDid>
35252

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  6  1  0
  5  6  2  0
  3  7  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  8 11  1  0
  4 12  2  0
  9 12  1  0
 10 13  1  0
M  END
> <Source_Id>
D07351

> <Synonyms>
Tilbroquinol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tilbroquinol (INN)

> <Canonical_Smiles>
Cc1cc(Br)c(O)c2ncccc12

> <MMDid>
35253

> <Molecular_Formula>
C10H8BrNO

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.9789266

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  7 10  1  0
  8 10  2  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  2  0
  5 16  1  0
  6 16  1  0
M  END
> <Source_Id>
D07352

> <Synonyms>
Nimorazole (INN)
 Naxogin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nimorazole (INN)

> <Canonical_Smiles>
O=N(=O)c1cncn1CCN2CCOCC2

> <MMDid>
35254

> <Molecular_Formula>
C9H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.106591

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  6  8  2  0
  4  9  1  0
  6  9  1  0
  7  9  1  0
  7 10  1  0
  5 11  1  0
 10 12  2  0
 10 13  2  0
M  END
> <Source_Id>
D07353

> <Synonyms>
Secnidazole (INN)
 Secnidal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Secnidazole (INN)

> <Canonical_Smiles>
CC(O)Cn1c(C)ncc1N(=O)=O

> <MMDid>
35255

> <Molecular_Formula>
C7H11N3O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.080042

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  9 10  1  0
  1 12  2  0
  2 12  1  0
 11 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
 11 20  1  0
 17 20  1  0
 13 21  1  0
 10 22  1  0
 17 23  2  0
 21 24  2  0
 21 25  2  0
 14 26  1  0
 15 26  1  0
M  END
> <Source_Id>
D07354

> <Synonyms>
Clefamide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clefamide (INN)

> <Canonical_Smiles>
OCCN(Cc1ccc(Oc2ccc(cc2)N(=O)=O)cc1)C(=O)C(Cl)Cl

> <MMDid>
35256

> <Molecular_Formula>
C17H16Cl2N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.04362842

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  3 14  2  0
  4 14  1  0
 13 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 13 22  1  0
 19 22  1  0
 15 23  1  0
 19 24  2  0
 23 25  2  0
 23 26  2  0
  2 27  1  0
 12 27  1  0
 16 28  1  0
 17 28  1  0
M  END
> <Source_Id>
D07355

> <Synonyms>
Etofamide (INN)
 Kitnos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etofamide (INN)

> <Canonical_Smiles>
CCOCCN(Cc1ccc(Oc2ccc(cc2)N(=O)=O)cc1)C(=O)C(Cl)Cl

> <MMDid>
35257

> <Molecular_Formula>
C19H20Cl2N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.07492842

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  1  7  1  0
  2  8  1  0
  4  8  2  0
  5  9  1  0
  6  9  1  0
  4 10  1  0
  3 11  1  0
 10 11  2  0
  8 12  1  0
  7 13  2  0
 10 13  1  0
  5 14  1  0
  7 15  1  0
 11 16  1  0
  6 17  1  0
 12 17  1  0
  9 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D07356

> <Synonyms>
Arsthinol (INN)
 Arsthinenol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arsthinol (INN)

> <Canonical_Smiles>
CC(=Nc1cc(ccc1O)[As]2SCC(CO)S2)O

> <MMDid>
35258

> <Molecular_Formula>
C11H14AsNO3S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.9631074

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  9 10  1  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
  9 17  1  0
 13 17  1  0
 10 18  1  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
 15 21  2  0
 16 22  1  0
 16 23  1  0
 16 24  2  0
M  END
> <Source_Id>
D07357

> <Synonyms>
Difetarsone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Difetarsone (INN)

> <Canonical_Smiles>
O[As](=O)(O)c1ccc(NCCNc2ccc(cc2)[As](=O)(O)O)cc1

> <MMDid>
35259

> <Molecular_Formula>
C14H18As2N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
2

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.9596808

$$$$

  SciTegic01210910592D

 18 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Bi  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 H   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  5 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
  9 15  2  0
M  CHG  2  13  -1  16   1
M  END
> <Source_Id>
D07358

> <Synonyms>
Glycobiarsol (INN)
 Milibis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Glycobiarsol (INN)

> <Canonical_Smiles>
O.[Bi+].OCC(=O)Nc1ccc(cc1)[As](=O)(O)[O-]

> <MMDid>
35260

> <Molecular_Formula>
C8H12AsBiNO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.9762684

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
  5 13  2  0
  9 13  1  0
  6 14  2  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
M  END
> <Source_Id>
D07359

> <Synonyms>
Phanquinone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Phanquinone (INN)

> <Canonical_Smiles>
O=C1C(=O)c2ncccc2c3cccnc13

> <MMDid>
35261

> <Molecular_Formula>
C12H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.042928

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  5  2  0
  4  6  2  0
  5  7  1  0
  4  9  1  0
  8  9  2  0
  7 10  1  0
  8 10  1  0
  6 11  1  0
  7 12  2  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
  5 15  1  0
  6 16  1  0
  8 16  1  0
M  END
> <Source_Id>
D07360

> <Synonyms>
Tenonitrozole (INN)
 Atrican (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tenonitrozole (INN)

> <Canonical_Smiles>
O=C(Nc1ncc(s1)N(=O)=O)c2cccs2

> <MMDid>
35262

> <Molecular_Formula>
C8H5N3O3S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.977234

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
 10  2  1  1
  6 10  1  0
 11  3  1  1
 12  8  1  1
 10 12  1  0
 13  7  1  1
 11 13  1  0
 11 14  1  0
  4 16  1  0
  9 16  1  0
 12 17  1  0
 13 17  1  0
 15 17  1  0
  5 18  1  0
 14 18  1  1
 14 19  1  0
 15 19  1  1
 15 20  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  1
 21 22  1  0
M  END
> <Source_Id>
D07361

> <Synonyms>
Artemotil (INN)
 Arteether

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artemotil (INN)

> <Canonical_Smiles>
CCO[C@@H]1O[C@H]2OC3(C)CC[C@@H]4[C@@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3

> <MMDid>
35263

> <Molecular_Formula>
C17H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.193675

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  1  1  1
  4  8  1  0
  9  2  1  1
 10  6  1  1
  8 10  1  0
 11  5  1  1
  9 11  1  0
  9 12  1  0
  3 14  1  0
  7 14  1  0
 10 15  1  0
 11 15  1  0
 13 15  1  0
 12 16  1  1
 12 17  1  0
 13 17  1  1
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  1
 19 20  1  0
M  END
> <Source_Id>
D07362

> <Synonyms>
Artenimol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Artenimol (INN)

> <Canonical_Smiles>
C[C@H]1CC[C@@H]2[C@H](C)[C@H](O)O[C@H]3OC4(C)CC[C@H]1[C@@]23OO4

> <MMDid>
35264

> <Molecular_Formula>
C15H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.162375

$$$$

  SciTegic01210910592D

 45 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Sb  0  1
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  3 15  1  0
  9 15  1  0
 10 15  2  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  2  0
 17 19  2  0
 18 19  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
 20 23  1  0
 22 24  1  0
 19 31  1  0
 25 31  1  0
 26 31  2  0
 27 31  2  0
 21 32  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
M  CHG  8   7  -1   8  -1   9  -1  12  -1  23  -1  24  -1  25  -1  28  -1
M  CHG  6  33   1  34   1  35   1  36   1  37   1  45   3
M  END
> <Source_Id>
D07363

> <Synonyms>
Stibophen (NF XIV)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stibophen (NF XIV)

> <Canonical_Smiles>
O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Sb+3].[O-]c1cc(cc(c1[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[O-]c2cc(cc(c2[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
35265

> <Molecular_Formula>
C12H18Na5O23S4Sb

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
5

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
1

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.764847

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  4 11  2  0
  6 12  2  0
  8 12  1  0
  7 13  2  0
 11 13  1  0
  7 15  1  0
  8 16  1  0
 13 17  1  0
  9 18  1  0
 14 18  1  0
 10 19  1  0
 14 19  2  0
 11 20  1  0
 12 20  1  0
  1 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D07364

> <Synonyms>
Triclabendazole (INN)
 Fasinex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Triclabendazole (INN)

> <Canonical_Smiles>
CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1

> <MMDid>
35266

> <Molecular_Formula>
C14H9Cl3N2OS

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.95011713

$$$$

  SciTegic01210910592D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  2  0
 11 17  1  0
 12 17  2  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 12 20  1  0
 18 20  2  0
 13 21  1  0
 19 21  1  0
 13 22  2  0
 19 23  2  0
  3 24  1  0
  4 24  1  0
 22 24  1  0
 23 24  1  0
 14 25  2  0
 15 26  2  0
 16 27  1  0
 20 28  1  0
 21 29  2  0
 22 30  1  0
 23 31  1  0
  5 32  1  0
 17 32  1  0
M  END
> <Source_Id>
D07365

> <Synonyms>
Desaspidin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desaspidin (INN)

> <Canonical_Smiles>
CCCC(=O)C1=C(O)C(C)(C)C(=C(Cc2c(O)c(C(=O)CCC)c(O)cc2OC)C1=O)O

> <MMDid>
35267

> <Molecular_Formula>
C24H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.19407

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  5  7  1  0
  4  8  1  0
  6  8  1  0
  5  9  2  0
  6 10  2  0
  5 11  1  0
  6 12  1  0
 11 12  1  0
M  END
> <Source_Id>
D07366

> <Synonyms>
Dixanthogen (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dixanthogen (INN)

> <Canonical_Smiles>
CCOC(=S)SSC(=S)OCC

> <MMDid>
35268

> <Molecular_Formula>
C6H10O2S4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.956364

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  1 11  1  0
  2 11  1  0
  9 11  2  0
  7 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
  3 19  1  0
  4 19  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 16 20  1  0
 17 20  1  0
 16 21  2  0
 17 22  2  0
 18 23  2  0
 10 24  1  0
 18 24  1  0
M  END
> <Source_Id>
D07368

> <Synonyms>
Tetramethrin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tetramethrin (INN)

> <Canonical_Smiles>
CC(=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C

> <MMDid>
35269

> <Molecular_Formula>
C19H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.178359

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 20 25  1  0
 21 25  1  0
 20 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D07369

> <Synonyms>
Pipoxolan (INN)
 Rowapraxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pipoxolan (INN)

> <Canonical_Smiles>
O=C1OC(CCN2CCCCC2)OC1(c3ccccc3)c4ccccc4

> <MMDid>
35270

> <Molecular_Formula>
C22H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.183444

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  1  8  1  0
  7  8  1  0
  5  9  1  0
  6  9  1  0
  7  9  1  0
  2 10  1  0
  8 10  1  0
M  END
> <Source_Id>
D07370

> <Synonyms>
Cyclopentamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclopentamine (INN)

> <Canonical_Smiles>
CNC(C)CC1CCCC1

> <MMDid>
35271

> <Molecular_Formula>
C9H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.151749

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source_Id>
D07371

> <Synonyms>
Tuaminoheptane (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tuaminoheptane (INN)

> <Canonical_Smiles>
CCCCCC(C)N

> <MMDid>
35272

> <Molecular_Formula>
C7H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.136099

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 10  1  0
  2 10  1  0
  5 11  2  0
 10 11  1  0
  6 12  2  0
 11 12  1  0
  9 13  1  0
  7 14  1  0
 13 14  2  0
  8 15  1  0
 13 15  1  0
  9 16  1  0
 12 16  1  0
M  END
> <Source_Id>
D07372

> <Synonyms>
Fenoxazoline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenoxazoline (INN)

> <Canonical_Smiles>
CC(C)c1ccccc1OCC2=NCCN2

> <MMDid>
35273

> <Molecular_Formula>
C13H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.141913

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  8 11  2  0
  5 12  1  0
 10 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
  6 15  1  0
 14 15  2  0
  7 16  1  0
 14 16  1  0
  9 17  1  0
 13 17  1  0
M  END
> <Source_Id>
D07373

> <Synonyms>
Tymazoline (BAN)
 Thymazen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tymazoline (BAN)

> <Canonical_Smiles>
CC(C)c1ccc(C)cc1OCC2=NCCN2

> <MMDid>
35274

> <Molecular_Formula>
C14H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.157563

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  5  1  0
  6  2  1  1
  7  4  1  1
  4  8  1  0
  3  9  1  0
  6 10  1  0
  7 11  1  0
  5 12  2  0
  7 12  1  0
  6 13  1  0
  8 13  2  0
  5 14  1  0
  8 15  1  0
  9 16  2  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
M  END
> <Source_Id>
D07374

> <Synonyms>
Spaglumic acid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Spaglumic acid (INN)

> <Canonical_Smiles>
CC(=N[C@H](CC(=N[C@H](CCC(=O)O)C(=O)O)O)C(=O)O)O

> <MMDid>
35275

> <Molecular_Formula>
C11H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.090668

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  1 14  1  0
  7 14  1  0
  2 15  1  0
  7 15  1  0
  3 16  1  0
  7 16  1  0
M  END
> <Source_Id>
D07375

> <Synonyms>
Ritiometan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ritiometan (INN)

> <Canonical_Smiles>
OC(=O)CSC(SCC(=O)O)SCC(=O)O

> <MMDid>
35276

> <Molecular_Formula>
C7H10O6S3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.963953

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
 12 14  1  0
  8 15  1  0
 13 15  1  0
  8 16  1  0
M  END
> <Source_Id>
D07376

> <Synonyms>
Ambazone (INN)
 Faringosept (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambazone (INN)

> <Canonical_Smiles>
NC(=N)NN=C1C=CC(=NNC(=N)S)C=C1

> <MMDid>
35277

> <Molecular_Formula>
C8H11N7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.079664

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
 10 13  2  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 12 15  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 11 19  1  0
 18 19  1  0
  4 20  1  0
  5 20  1  0
 16 20  1  0
  6 21  1  0
  7 21  1  0
 17 21  1  0
 15 22  1  0
 16 23  2  0
 17 24  2  0
 13 25  1  0
 16 25  1  0
 14 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D07377
DB01408

> <Synonyms>
Bambuterol (INN)
Bambuterol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bambuterol (INN)

> <Canonical_Smiles>
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C

> <MMDid>
35278

> <Molecular_Formula>
C18H29N3O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.210722

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
 10 11  2  0
 10 12  1  0
  9 14  2  0
 11 14  1  0
  3 15  1  0
 11 15  1  0
 13 15  1  0
  4 16  1  0
 12 16  1  0
 13 16  1  0
  5 17  1  0
  6 17  1  0
  7 17  1  0
  8 18  1  0
  9 18  1  0
 10 18  1  0
 12 19  2  0
 13 20  2  0
M  END
> <Source_Id>
D07378

> <Synonyms>
Etamiphylline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etamiphylline (INN)

> <Canonical_Smiles>
CCN(CC)CCn1cnc2N(C)C(=O)N(C)C(=O)c12

> <MMDid>
35279

> <Molecular_Formula>
C13H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.169525

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  1  0
 19 21  1  0
 18 22  1  0
 20 22  1  0
 13 23  1  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 21 25  1  0
  1 26  1  0
 22 26  1  0
M  END
> <Source_Id>
D07379

> <Synonyms>
Eprozinol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eprozinol (INN)

> <Canonical_Smiles>
COC(CN1CCN(CCC(O)c2ccccc2)CC1)c3ccccc3

> <MMDid>
35280

> <Molecular_Formula>
C22H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.230728

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  5  7  1  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 10 14  1  0
  2 15  1  0
  9 15  1  0
  4 16  1  0
  6 16  1  0
  5 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D07380

> <Synonyms>
Letosteine (INN)
 Viscotiol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Letosteine (INN)

> <Canonical_Smiles>
CCOC(=O)CSCCC1NC(CS1)C(=O)O

> <MMDid>
35281

> <Molecular_Formula>
C10H17NO4S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.059901

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  1  6  1  0
  3  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
  4 16  1  0
  7 16  1  0
  6 17  1  0
 10 17  1  0
M  END
> <Source_Id>
D07381

> <Synonyms>
Stepronin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Stepronin (INN)

> <Canonical_Smiles>
CC(SC(=O)c1cccs1)C(=NCC(=O)O)O

> <MMDid>
35282

> <Molecular_Formula>
C10H11NO4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.012951

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1  7  2  0
  8 11  2  0
 10 11  1  0
  8 12  1  0
  9 12  2  0
  3 13  1  0
  4 13  1  0
  5 14  1  0
  6 14  1  0
  9 15  1  0
  2 16  2  0
 11 17  1  0
 15 17  2  0
 16 18  1  0
 12 19  1  0
 15 20  1  0
 10 21  1  0
 13 21  1  1
 17 22  1  0
 18 22  1  0
 14 23  1  1
 18 24  2  0
  7 25  1  0
 16 25  1  0
M  END
> <Source_Id>
D07382

> <Synonyms>
Neltenexine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Neltenexine (INN)

> <Canonical_Smiles>
O[C@@H]1CC[C@H](CC1)NCc2cc(Br)cc(Br)c2NC(=O)c3cccs3

> <MMDid>
35283

> <Molecular_Formula>
C18H20Br2N2O2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.9612242

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  3 14  1  0
  4 14  1  0
  2 15  1  0
  8 15  1  0
M  END
> <Source_Id>
D07383

> <Synonyms>
Erdosteine (INN)
 Mucotec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erdosteine (INN)

> <Canonical_Smiles>
OC(=O)CSCC(=NC1CCSC1=O)O

> <MMDid>
35284

> <Molecular_Formula>
C8H11NO4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.012951

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
  4 19  1  0
 15 20  1  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
  2 21  1  0
  3 21  1  0
 16 21  1  0
 19 22  2  0
M  END
> <Source_Id>
D07384

> <Synonyms>
Normethadone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Normethadone (INN)

> <Canonical_Smiles>
CCC(=O)C(CCN(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
35285

> <Molecular_Formula>
C20H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.193614

$$$$

  SciTegic01210910592D

 29 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  2  0
  6  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  2 15  1  0
 14 15  1  0
 16  3  1  1
 17 14  1  1
 16 17  1  0
  4 18  1  0
  5 19  1  0
 15 20  2  0
 19 21  2  0
 20 21  1  0
 18 22  1  0
 23  6  1  1
 16 23  1  0
 20 23  1  0
 22 23  1  0
  1 24  1  0
  7 24  1  0
 17 24  1  0
  8 25  1  0
  9 25  1  0
 10 25  1  0
 18 26  1  1
 11 27  1  0
 12 27  1  0
 13 28  1  0
 19 28  1  0
 21 29  1  0
 22 29  1  1
M  END
> <Source_Id>
D07385

> <Synonyms>
Pholcodine (INN)
 Pholcodine linctus (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pholcodine (INN)

> <Canonical_Smiles>
CN1CC[C@]23[C@@H]4Oc5c(OCCN6CCOCC6)ccc(C[C@H]1[C@H]2C=C[C@H]4O)c35

> <MMDid>
35286

> <Molecular_Formula>
C23H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.220558

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  2  0
  8  9  1  0
  1 11  1  0
  4 12  1  0
 10 12  1  0
 13  5  1  1
 14 10  1  1
 13 14  1  0
  6 15  1  0
  7 16  1  0
 12 17  2  0
 15 18  2  0
 17 18  1  0
 16 19  1  0
 20  8  1  1
 13 20  1  0
 17 20  1  0
 19 20  1  0
  2 21  1  0
  9 21  1  0
 14 21  1  0
 11 22  2  0
  3 23  1  0
 15 23  1  0
 11 24  1  0
 16 24  1  0
 18 25  1  0
 19 25  1  1
M  END
> <Source_Id>
D07386

> <Synonyms>
Thebacon (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Thebacon (INN)

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=CC(OC(=O)C)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35287

> <Molecular_Formula>
C20H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.162709

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
  4 17  1  0
 11 17  1  0
 13 18  1  0
 16 18  1  0
M  END
> <Source_Id>
D07387

> <Synonyms>
Oxolamine (INN)
 Oksalamin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxolamine (INN)

> <Canonical_Smiles>
CCN(CC)CCc1onc(n1)c2ccccc2

> <MMDid>
35288

> <Molecular_Formula>
C14H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.152812

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  1  0
 10 17  2  0
 11 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
 15 21  1  0
 19 21  1  0
M  CHG  2  20   1  22  -1
M  END
> <Source_Id>
D07388

> <Synonyms>
Bibenzonium bromide (INN)
 Sodobex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bibenzonium bromide (INN)

> <Canonical_Smiles>
[Br-].C[N+](C)(C)CCOC(Cc1ccccc1)c2ccccc2

> <MMDid>
35289

> <Molecular_Formula>
C19H26BrNO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.1197766

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7 10  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  7 17  1  0
  5 18  2  0
  6 18  1  0
  8 20  1  0
  9 20  1  0
 18 20  1  0
 19 20  1  0
 10 21  1  0
 11 21  1  0
 12 21  1  0
 19 22  2  0
 13 23  1  0
 14 23  1  0
 15 24  1  0
 16 24  1  0
 17 25  1  0
 19 25  1  0
M  END
> <Source_Id>
D07389

> <Synonyms>
Fedrilate (INN)
 Gotas binelli (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fedrilate (INN)

> <Canonical_Smiles>
CC(CCN1CCOCC1)OC(=O)C2(CCOCC2)c3ccccc3

> <MMDid>
35290

> <Molecular_Formula>
C20H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.209659

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  1  0
  9 19  2  0
 10 19  1  0
 11 20  2  0
 12 20  1  0
 17 21  1  0
 18 22  1  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
 13 24  1  0
 14 24  1  0
 17 24  1  0
 15 25  1  0
 16 25  1  0
 18 25  1  0
 21 26  1  0
  1 27  1  0
 22 27  1  0
  2 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D07390

> <Synonyms>
Zipeprol (INN)
 Zo-tab (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zipeprol (INN)

> <Canonical_Smiles>
COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c3ccccc3

> <MMDid>
35291

> <Molecular_Formula>
C23H32N2O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.241293

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
  6 16  2  0
  7 16  1  0
  2 17  1  0
  8 18  1  0
  9 18  1  0
 16 18  1  0
 17 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
 13 20  1  0
 17 21  2  0
 14 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D07391

> <Synonyms>
Droxypropine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Droxypropine (INN)

> <Canonical_Smiles>
CCC(=O)C1(CCN(CCOCCO)CC1)c2ccccc2

> <MMDid>
35292

> <Molecular_Formula>
C18H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.199094

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
 18 22  1  0
 14 23  1  0
 22 24  1  0
 23 24  2  0
 22 25  2  0
 15 26  1  0
 16 26  1  0
 17 26  1  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
D07392

> <Synonyms>
Prenoxdiazine (INN)
 Libexin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Prenoxdiazine (INN)

> <Canonical_Smiles>
C(Cc1onc(CC(c2ccccc2)c3ccccc3)n1)N4CCCCC4

> <MMDid>
35293

> <Molecular_Formula>
C23H27N3O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.215412

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  1  0
  4 12  2  0
  5 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  1  0
  7 14  1  0
 10 14  1  0
  8 15  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
 13 17  1  0
M  END
> <Source_Id>
D07393

> <Synonyms>
Dropropizine (INN/BAN)
 Catabex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dropropizine (INN/BAN)

> <Canonical_Smiles>
OCC(O)CN1CCN(CC1)c2ccccc2

> <MMDid>
35294

> <Molecular_Formula>
C13H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.152478

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
  9 14  1  0
 13 14  2  0
  7 15  2  0
 13 16  1  0
  8 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 11 19  1  0
 15 19  1  0
 16 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 19 21  1  0
  3 22  1  0
 14 22  1  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D07394

> <Synonyms>
Meprotixol (INN)
 Meprothixol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Meprotixol (INN)

> <Canonical_Smiles>
COc1ccc2Sc3ccccc3C(O)(CCCN(C)C)c2c1

> <MMDid>
35295

> <Molecular_Formula>
C19H23NO2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.14495

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  3 15  2  0
  4 15  1  0
 13 16  2  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
 16 20  1  0
 18 21  2  0
 19 21  1  0
 17 22  1  0
  7 23  1  0
  8 23  1  0
  9 23  1  0
 20 24  2  0
  1 25  1  0
 18 25  1  0
  2 26  1  0
 19 26  1  0
 10 27  1  0
 11 27  1  0
 12 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D07395

> <Synonyms>
Morclofone (INN)
 Plausitin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Morclofone (INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OCCN2CCOCC2)C(=O)c3ccc(Cl)cc3

> <MMDid>
35296

> <Molecular_Formula>
C21H24ClNO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.13430171

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
  5 12  1  0
  6 13  1  0
 11 14  1  0
  7 15  2  0
  9 15  1  0
  8 16  2  0
 15 16  1  0
 10 17  1  0
  1 18  1  0
 11 18  1  0
 16 18  1  0
 17 18  1  0
 12 19  1  0
 13 19  1  0
 14 19  1  0
 17 20  2  0
M  END
> <Source_Id>
D07396

> <Synonyms>
Nepinalone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nepinalone (INN)

> <Canonical_Smiles>
CC1(CCN2CCCCC2)C(=O)CCc3ccccc13

> <MMDid>
35297

> <Molecular_Formula>
C18H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.193614

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 15 21  1  0
 16 21  1  0
 19 21  1  0
 19 22  2  0
 12 23  1  0
 13 23  1  0
 14 24  1  0
 19 24  1  0
 17 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D07397

> <Synonyms>
Dimethoxanate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethoxanate (INN)

> <Canonical_Smiles>
CN(C)CCOCCOC(=O)N1c2ccccc2Sc3ccccc13

> <MMDid>
35298

> <Molecular_Formula>
C19H22N2O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.135114

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
 14 18  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
  1 21  1  0
  2 21  1  0
 12 21  1  0
 13 22  1  0
 19 22  1  0
 20 22  1  0
 19 23  2  0
M  END
> <Source_Id>
D07399

> <Synonyms>
Talastine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Talastine (INN)

> <Canonical_Smiles>
CN(C)CCN1N=C(Cc2ccccc2)c3ccccc3C1=O

> <MMDid>
35299

> <Molecular_Formula>
C19H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.168462

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 15 16  1  0
  9 18  2  0
 10 18  1  0
 17 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07400

> <Synonyms>
Histapyrrodine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Histapyrrodine (INN)

> <Canonical_Smiles>
C(CN1CCCC1)N(Cc2ccccc2)c3ccccc3

> <MMDid>
35300

> <Molecular_Formula>
C19H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.193948

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
 12 14  1  0
 13 14  1  0
  8 15  2  0
  9 16  2  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 16 18  1  0
  2 19  1  0
  3 19  1  0
 12 19  1  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 17 23  1  0
 18 23  1  0
 21 23  2  0
 22 23  2  0
M  END
> <Source_Id>
D07401

> <Synonyms>
Oxomemazine (INN)
 Doxergan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Oxomemazine (INN)

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c3ccccc13

> <MMDid>
35301

> <Molecular_Formula>
C18H22N2O2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.140199

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  4 17  2  0
  5 17  1  0
  6 18  2  0
  7 18  1  0
  8 19  2  0
  9 19  1  0
 16 20  1  0
 21 17  1  1
 18 21  1  0
 19 22  1  0
 10 23  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 13 24  1  0
 21 24  1  0
 20 25  2  0
 20 26  1  0
 15 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D07402

> <Synonyms>
Levocetirizine (INN)
 Xazal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Levocetirizine (INN)

> <Canonical_Smiles>
OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
35302

> <Molecular_Formula>
C21H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.15537071

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  8 10  1  0
  9 11  2  0
  4 13  1  0
  5 14  1  0
 12 15  1  0
  8 17  2  0
  9 17  1  0
 16 17  1  0
  6 18  2  0
  7 18  1  0
 12 19  2  0
 16 19  1  0
 18 19  1  0
 10 20  2  0
 11 20  1  0
 20 21  1  0
 13 22  1  0
 14 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D07403

> <Synonyms>
Pyrrobutamine (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pyrrobutamine (BAN)

> <Canonical_Smiles>
Clc1ccc(C\C(=C/CN2CCCC2)\c3ccccc3)cc1

> <MMDid>
35303

> <Molecular_Formula>
C20H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.14407671

$$$$

  SciTegic01210910592D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 13  1  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
 11 17  1  0
 12 18  1  0
 14 18  1  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 15 20  1  0
  8 21  2  0
 16 21  1  0
  9 22  2  0
 17 22  1  0
 21 23  1  0
 22 23  1  0
  1 24  1  0
 18 24  1  0
 19 24  1  0
 20 25  1  0
 23 25  1  0
M  END
> <Source_Id>
D07404

> <Synonyms>
Deptropine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deptropine (INN)

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35

> <MMDid>
35304

> <Molecular_Formula>
C23H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.209264

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  1  0
  9 13  1  0
 11 13  2  0
 11 14  1  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 14 20  2  0
 17 21  1  0
 19 21  1  0
 15 22  2  0
 20 22  1  0
 17 23  1  0
 18 24  2  0
 23 25  2  0
 24 25  1  0
 16 26  1  0
 18 27  1  0
  4 28  1  0
 10 28  1  0
 19 28  1  0
 26 29  2  0
  5 30  1  0
 22 30  1  0
  6 31  1  0
 23 31  1  0
  7 32  1  0
 24 32  1  0
  8 33  1  0
 25 33  1  0
 12 34  1  0
 14 34  1  0
 12 35  1  0
 20 35  1  0
 21 36  1  0
 26 36  1  0
M  END
> <Source_Id>
D07405

> <Synonyms>
Tritoqualine (INN)
 Hypostamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Tritoqualine (INN)

> <Canonical_Smiles>
CCOc1c(N)c2C(=O)OC(C3N(C)CCc4cc5OCOc5c(OC)c34)c2c(OCC)c1OCC

> <MMDid>
35305

> <Molecular_Formula>
C26H32N2O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.215868

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
 10 14  1  0
 11 14  1  0
  6 15  2  0
  7 16  2  0
  8 17  2  0
 15 17  1  0
  9 18  2  0
 16 18  1  0
 14 19  2  0
 15 19  1  0
 16 19  1  0
  1 20  1  0
 12 20  1  0
 13 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D07406

> <Synonyms>
Pimethixene (INN)
 Calmixene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pimethixene (INN)

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1

> <MMDid>
35306

> <Molecular_Formula>
C19H19NS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.12382

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
  1 18  1  0
 13 18  2  0
 15 18  1  0
 13 19  1  0
 16 19  2  0
 17 19  1  0
  8 20  1  0
  9 20  1  0
  3 21  1  0
  4 21  1  0
  5 22  1  0
 14 22  2  0
  6 23  2  0
 14 23  1  0
  7 24  2  0
 22 24  1  0
 20 25  2  0
 24 25  1  0
 21 26  2  0
 25 26  1  0
 23 27  1  0
 15 28  2  0
 16 28  1  0
 10 29  2  0
 26 29  1  0
 11 30  1  0
 12 30  1  0
 17 30  1  0
M  END
> <Source_Id>
D07407

> <Synonyms>
Rupatadine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Rupatadine (INN)

> <Canonical_Smiles>
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc5cccnc35)CC2)c1

> <MMDid>
35307

> <Molecular_Formula>
C26H26ClN3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.18152471

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  1  0
  4 12  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source_Id>
D07408

> <Synonyms>
Nikethamide (INN)
 Carditonic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nikethamide (INN)

> <Canonical_Smiles>
CCN(CC)C(=O)c1cccnc1

> <MMDid>
35308

> <Molecular_Formula>
C10H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.110613

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
  7 14  2  0
  9 15  1  0
 13 16  1  0
 10 17  1  0
 16 17  2  0
  8 18  2  0
 14 18  1  0
 14 19  1  0
 15 19  1  0
 15 20  2  0
 16 20  1  0
 11 21  1  0
 12 21  1  0
 13 21  1  0
 19 22  2  0
  1 23  1  0
 17 23  1  0
 18 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D07410

> <Synonyms>
Mepixanox (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Mepixanox (INN)

> <Canonical_Smiles>
COc1ccc2C(=O)c3ccccc3Oc2c1CN4CCCCC4

> <MMDid>
35309

> <Molecular_Formula>
C20H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.152144

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  9  6  1  1
  5 10  1  0
  7 11  1  0
  9 11  1  0
  5 13  1  0
  9 14  1  0
 10 14  2  0
 12 15  2  0
 13 15  2  0
  8 16  1  0
  6 17  1  0
 10 18  1  0
 11 19  1  1
 16 20  2  0
 16 21  2  0
M  CHG  2  12  -1  15   1
M  END
> <Source_Id>
D07411

> <Synonyms>
Azidamfenicol (INN/BAN/DCF)
 Posifenicol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azidamfenicol (INN/BAN/DCF)

> <Canonical_Smiles>
OC[C@H](N=C(O)CN=[N+]=[N-])[C@@H](O)c1ccc(cc1)N(=O)=O

> <MMDid>
35310

> <Molecular_Formula>
C11H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.09167

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  2  8  1  0
  7  8  2  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  2  0
 11 14  1  0
 10 17  1  0
 13 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
D07412

> <Synonyms>
Sulfadicramide (INN)
 Irgamid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sulfadicramide (INN)

> <Canonical_Smiles>
CC(=CC(=NS(=O)(=O)c1ccc(N)cc1)O)C

> <MMDid>
35311

> <Molecular_Formula>
C11H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.072514

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
M  END
> <Source_Id>
D07413

> <Synonyms>
Pantothenic acid (BAN)
 Pantothen Pharmaselect (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pantothenic acid (BAN)

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O

> <MMDid>
35312

> <Molecular_Formula>
C9H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.110674

$$$$

  SciTegic01210910592D

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Bi  0  1
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  CHG  4  11  -1  12  -1  13   3  14  -1
M  END
> <Source_Id>
D07414

> <Synonyms>
Bibrocathol (INN)
 Noviform (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bibrocathol (INN)

> <Canonical_Smiles>
[OH-].[Bi+3].[O-]c1c([O-])c(Br)c(Br)c(Br)c1Br

> <MMDid>
35313

> <Molecular_Formula>
C6HBiBr4O3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.6463034

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  1  0
  1 13  2  0
  2 13  1  0
  3 14  2  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
 13 21  1  0
 14 22  1  0
 17 23  2  0
 18 24  2  0
 19 25  2  0
 20 26  2  0
 15 27  1  0
 17 27  1  0
 16 28  1  0
 18 28  1  0
 17 29  1  0
 19 29  1  0
 18 30  1  0
 20 30  1  0
  9 31  1  0
 10 31  1  0
 19 31  1  0
 11 32  1  0
 12 32  1  0
 20 32  1  0
M  END
> <Source_Id>
D07415

> <Synonyms>
Picloxydine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Picloxydine (INN)

> <Canonical_Smiles>
Clc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc3ccc(Cl)cc3)cc1

> <MMDid>
35314

> <Molecular_Formula>
C20H24Cl2N10

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.15624542

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  5  1  0
  3  6  1  0
  5  7  2  0
  6  7  1  0
  2  8  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
M  END
> <Source_Id>
D07416

> <Synonyms>
Deferiprone (INN)
 Ferriprox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deferiprone (INN)

> <Canonical_Smiles>
CN1C=CC(=O)C(=C1C)O

> <MMDid>
35315

> <Molecular_Formula>
C7H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.063329

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  7  2  0
  6  7  1  0
  5  8  1  0
  6  9  2  0
  8 10  2  0
  9 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  2 16  1  0
 11 16  2  0
  4 17  2  0
 10 17  1  0
  3 18  1  0
  4 19  1  0
 11 20  1  0
 12 21  2  0
 12 22  1  0
M  END
> <Source_Id>
D07418

> <Synonyms>
Ioxitalamic acid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ioxitalamic acid (INN)

> <Canonical_Smiles>
CC(=Nc1c(I)c(C(=O)O)c(I)c(C(=NCCO)O)c1I)O

> <MMDid>
35316

> <Molecular_Formula>
C12H11I3N2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.780202

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
M  END
> <Source_Id>
D07426

> <Synonyms>
Noxytiolin (INN)
 Noxythiolin
 Noxyflex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Noxytiolin (INN)

> <Canonical_Smiles>
CN=C(S)NCO

> <MMDid>
35317

> <Molecular_Formula>
C3H8N2OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.035734

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
 14 17  1  0
 15 18  1  0
 17 18  2  0
 16 19  1  0
 17 20  1  0
 18 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  CHG  3   7  -1   8  -1  25   2
M  END
> <Source_Id>
D07427

> <Synonyms>
Calcium dobesilate (INN)
 Doxium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium dobesilate (INN)

> <Canonical_Smiles>
[Ca+2].Oc1ccc(O)c(c1)S(=O)(=O)O.OS(=O)(=O)c2cc([O-])ccc2[O-]

> <MMDid>
35318

> <Molecular_Formula>
C12H10CaO10S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.9341332

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8  9  2  0
  8 11  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
 16 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 18 19  1  0
 14 20  2  0
 19 20  1  0
 20 21  1  0
  5 22  1  0
  6 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source_Id>
D07428

> <Synonyms>
Bunaftine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunaftine (INN)

> <Canonical_Smiles>
CCCCN(CCN(CC)CC)C(=O)c1cccc2ccccc12

> <MMDid>
35319

> <Molecular_Formula>
C21H30N2O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.235813

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  8 11  1  0
  6 12  1  0
  9 12  2  0
  3 13  1  0
  9 13  1  0
 10 13  1  0
 10 14  1  0
  7 15  2  0
 11 16  2  0
 14 17  2  0
 14 18  2  0
  4 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D07430

> <Synonyms>
Propenidazole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Propenidazole (INN)

> <Canonical_Smiles>
CCOC(=O)\C(=C\c1ncc(N(=O)=O)n1C)\C(=O)C

> <MMDid>
35320

> <Molecular_Formula>
C11H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.085522

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  1 11  1  0
  8 11  2  0
  2 12  1  0
  9 12  2  0
 11 12  1  0
 13  6  1  1
 10 13  1  0
  8 14  1  0
 10 15  1  0
 15 14  1  1
  9 16  1  0
 14 16  2  0
  3 17  1  0
  4 17  1  0
 13 17  1  0
 18  5  1  1
  7 18  1  0
 15 18  1  0
 17 18  1  0
 16 19  1  0
M  END
> <Source_Id>
D07433

> <Synonyms>
Xibornol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Xibornol (INN)

> <Canonical_Smiles>
Cc1cc(O)c(cc1C)[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C

> <MMDid>
35321

> <Molecular_Formula>
C18H26O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.198365

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  8  9  2  0
  6 10  1  0
  3 11  2  0
  8 11  1  0
  9 12  1  0
  7 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  2  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  CHG  2  12  -1  21   1
M  END
> <Source_Id>
D07438

> <Synonyms>
Chiniofon (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chiniofon (INN)

> <Canonical_Smiles>
[Na+].OC(=O)O.OS(=O)(=O)c1cc(I)c([O-])c2ncccc12

> <MMDid>
35322

> <Molecular_Formula>
C10H7INNaO7S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.888563

$$$$

  SciTegic01210910592D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  7  8  2  0
  5 13  1  0
  9 13  1  0
 10 13  2  0
  7 14  1  0
 11 14  2  0
 12 15  2  0
 14 15  1  0
  9 16  1  0
 15 16  1  0
  6 17  1  0
 10 18  1  0
 17 18  2  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  1 22  1  0
 17 22  1  0
  2 23  1  0
 18 23  1  0
  3 24  1  0
 19 24  1  0
  4 25  1  0
 20 25  1  0
 30 31  2  0
 32 33  2  0
 30 38  1  0
 34 38  1  0
 35 38  2  0
 32 39  1  0
 36 39  2  0
 37 40  2  0
 39 40  1  0
 34 41  1  0
 40 41  1  0
 31 42  1  0
 35 43  1  0
 42 43  2  0
 36 44  1  0
 37 45  1  0
 44 45  2  0
 33 46  1  0
 41 46  2  0
 26 47  1  0
 42 47  1  0
 27 48  1  0
 43 48  1  0
 28 49  1  0
 44 49  1  0
 29 50  1  0
 45 50  1  0
 51 55  1  0
 52 55  1  0
 53 55  2  0
 54 55  2  0
M  END
> <Source_Id>
D07439

> <Synonyms>
Papaverine sulfate
 Papaverine SAD (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Papaverine sulfate

> <Canonical_Smiles>
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc4ccc(Cc5nccc6cc(OC)c(OC)cc56)cc4OC.OS(=O)(=O)O

> <MMDid>
35323

> <Molecular_Formula>
C40H44N2O12S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.261499

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  2  0
 12 19  1  0
 15 19  1  0
 13 20  2  0
 14 20  1  0
 16 20  1  0
  2 21  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D07440
DB01616

> <Synonyms>
Alverine (INN)
Alverine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Alverine (INN)

> <Canonical_Smiles>
CCN(CCCc1ccccc1)CCCc2ccccc2

> <MMDid>
35324

> <Molecular_Formula>
C20H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.214349

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  6 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
  7 17  1  0
 10 17  1  0
 11 18  1  1
M  END
> <Source_Id>
D07442

> <Synonyms>
Ambroxol (INN)
 Tabcin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ambroxol (INN)

> <Canonical_Smiles>
Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2

> <MMDid>
35325

> <Molecular_Formula>
C13H18Br2N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.9785882

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 10 15  1  0
 12 15  1  0
 14 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  2  0
M  END
> <Source_Id>
D07443

> <Synonyms>
Amfenac (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amfenac (INN)

> <Canonical_Smiles>
Nc1c(CC(=O)O)cccc1C(=O)c2ccccc2

> <MMDid>
35326

> <Molecular_Formula>
C15H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.089544

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  1 14  1  0
 12 14  1  0
  8 15  2  0
  9 15  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
 13 17  1  0
 16 17  1  0
 13 18  3  0
 14 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D07446

> <Synonyms>
Amfetaminil (INN)
 AN 1 (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amfetaminil (INN)

> <Canonical_Smiles>
CC(Cc1ccccc1)NC(C#N)c2ccccc2

> <MMDid>
35327

> <Molecular_Formula>
C17H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.146998

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  5 15  1  0
M  END
> <Source_Id>
D07447

> <Synonyms>
Amiloride (INN)
 Amiclaran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amiloride (INN)

> <Canonical_Smiles>
NC(=N)N=C(O)c1nc(Cl)c(N)nc1N

> <MMDid>
35328

> <Molecular_Formula>
C6H8ClN7O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.04788571

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 13 14  1  0
  7 15  1  0
  8 16  2  0
 13 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 16 18  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
  2 21  1  0
 15 21  1  0
 21 22  2  0
M  END
> <Source_Id>
D07449

> <Synonyms>
Amitriptylinoxide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amitriptylinoxide (INN)

> <Canonical_Smiles>
CN(=O)(C)CCC=C1c2ccccc2CCc3ccccc13

> <MMDid>
35329

> <Molecular_Formula>
C20H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.177964

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  1 13  1  0
  7 13  1  0
  8 14  1  0
 11 14  2  0
 12 15  1  0
 14 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
 11 18  1  0
 13 18  2  0
  9 20  1  0
 12 20  1  0
 15 21  1  0
  2 24  1  0
 16 24  1  0
 10 25  1  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 22 26  2  0
 23 26  2  0
M  END
> <Source_Id>
D07451

> <Synonyms>
Amosulalol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amosulalol (INN)

> <Canonical_Smiles>
COc1ccccc1OCCNCC(O)c2ccc(C)c(c2)S(=O)(=O)N

> <MMDid>
35330

> <Molecular_Formula>
C18H24N2O5S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.140594

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
M  END
> <Source_Id>
D07452

> <Synonyms>
Amoxicillin (INN)
 Amoxicillin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amoxicillin (INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
35331

> <Molecular_Formula>
C16H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.104543

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 16  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 14 18  1  0
 13 19  2  0
  6 20  2  0
  7 21  2  0
 20 21  1  0
 14 22  1  0
 15 23  1  0
 17 24  1  0
 19 24  1  0
 15 25  1  0
 22 25  2  0
  2 26  1  0
 18 26  1  0
 19 26  1  0
 22 27  1  0
 23 28  2  0
 24 29  2  0
  3 30  1  0
 20 30  1  0
 21 31  1  0
 23 31  1  0
M  END
> <Source_Id>
D07453

> <Synonyms>
Amtolmetin guacil (INN)
 Artromed (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amtolmetin guacil (INN)

> <Canonical_Smiles>
COc1ccccc1OC(=O)CN=C(O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C

> <MMDid>
35332

> <Molecular_Formula>
C24H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.168523

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6  9  2  0
  6 11  1  0
  9 12  1  0
  7 13  1  0
 10 13  2  0
  8 14  2  0
 10 14  1  0
  3 15  1  0
  4 15  1  0
 10 15  1  0
  8 16  1  0
M  END
> <Source_Id>
D07455

> <Synonyms>
Anagrelide (INN/BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Anagrelide (INN/BAN)

> <Canonical_Smiles>
OC1=NC2=Nc3ccc(Cl)c(Cl)c3CN2C1

> <MMDid>
35333

> <Molecular_Formula>
C10H7Cl2N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.99661742

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  1  1
M  END
> <Source_Id>
D07456

> <Synonyms>
Androstanolone (INN)
 Stanolone
 Andractim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Androstanolone (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
35334

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  6 10  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  4 12  2  0
  5 13  2  0
 12 13  1  0
 10 14  1  0
 12 15  1  0
 14 15  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
  1 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D07457
DB01125

> <Synonyms>
Anisindione (INN)
 Miradon (TN)
Anisindione

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Anisindione (INN)

> <Canonical_Smiles>
COc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <MMDid>
35335

> <Molecular_Formula>
C16H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.078645

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
 14 17  1  0
 11 18  1  0
 17 18  2  0
 12 19  1  0
 17 19  1  0
 13 20  1  0
 14 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D07458

> <Synonyms>
Antazoline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Antazoline (INN)

> <Canonical_Smiles>
C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3

> <MMDid>
35336

> <Molecular_Formula>
C17H19N3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.157897

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
 14 17  1  0
 11 18  1  0
 17 18  2  0
 12 19  1  0
 17 19  1  0
 13 20  1  0
 14 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D07459

> <Synonyms>
Antazoline hydrochloride
 Phenazolinum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Antazoline hydrochloride

> <Canonical_Smiles>
Cl.C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3

> <MMDid>
35337

> <Molecular_Formula>
C17H20ClN3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.13457471

$$$$

  SciTegic01210910592D

 20 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  3 10  1  0
  7 10  1  0
  5 11  1  0
  9 11  1  0
  4 12  2  0
 13  9  1  1
  6 14  1  0
 10 15  2  0
 12 15  1  0
 13 15  1  0
 11 16  2  0
 12 16  1  0
 14 17  2  0
 16 17  1  0
  1 18  1  0
  8 18  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
M  END
> <Source_Id>
D07460

> <Synonyms>
Apomorphine (BAN)
 Uprima (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Apomorphine (BAN)

> <Canonical_Smiles>
CN1CCc2cccc3c2[C@@H]1Cc4ccc(O)c(O)c34

> <MMDid>
35338

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  8  1  0
  8  6  1  1
  2  9  1  0
  5 10  1  0
  5 11  1  0
  3 12  1  0
 13  7  1  1
 13 15  1  0
 14 15  1  0
 14 16  1  0
 10 18  1  0
 17 18  1  0
 11 19  1  0
 17 19  1  0
 12 20  1  0
  9 21  1  0
 16 22  1  0
  4 23  1  0
  6 24  1  0
  9 25  1  1
 10 26  1  1
 14 27  1  1
 11 28  1  1
 20 28  2  0
  7 29  1  0
 12 30  1  1
 15 31  1  1
 16 32  1  1
 17 33  1  1
 20 34  1  0
  8 35  1  0
 21 35  1  0
 13 36  1  0
 22 36  1  0
 18 37  1  1
 21 37  1  1
 19 38  1  1
 22 38  1  1
M  END
> <Source_Id>
D07462

> <Synonyms>
Arbekacin (INN/USAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arbekacin (INN/USAN)

> <Canonical_Smiles>
NCC[C@@H](O)C(=N[C@H]1C[C@@H](N)[C@H](O[C@@H]2O[C@@H](CN)CC[C@@H]2N)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)O

> <MMDid>
35339

> <Molecular_Formula>
C22H44N6O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.311894

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
 13  1  1  1
  9 13  1  0
  3 14  2  0
  4 14  1  0
  9 14  1  0
  5 15  1  0
 10 15  2  0
  6 16  2  0
  7 16  1  0
 10 17  1  0
  8 18  1  0
 17 18  2  0
 11 19  1  0
 15 19  1  0
 11 20  1  0
 13 20  1  0
 12 21  2  0
 17 21  1  0
 12 22  1  0
 18 23  1  0
 19 24  1  1
  2 25  1  0
 16 25  1  0
M  END
> <Source_Id>
D07463

> <Synonyms>
Arformoterol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arformoterol (INN)

> <Canonical_Smiles>
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(c2)N=CO)cc1

> <MMDid>
35340

> <Molecular_Formula>
C19H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.173608

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  4 12  1  0
  7 12  1  0
 13  8  1  1
 14  6  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 19 13  1  1
 17 19  1  0
 20  2  1  1
  5 20  1  0
 15 20  1  0
 19 20  1  0
 21  3  1  1
  9 21  1  0
 14 21  1  0
 11 22  1  0
 18 22  1  0
 21 22  1  0
 16 23  1  1
 10 24  1  0
 12 25  2  0
 17 26  1  1
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D07464

> <Synonyms>
Paramethasone (INN)
 Dillar (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paramethasone (INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
35341

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  4 11  2  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
  1 15  1  0
  2 15  1  0
  3 15  1  0
 13 16  1  0
  6 17  1  0
 15 17  1  0
 10 18  1  0
 14 18  2  0
  9 19  1  0
 13 20  2  0
  7 21  1  0
 14 21  1  0
  8 22  1  0
 14 22  1  0
 11 23  1  0
 12 23  1  0
M  END
> <Source_Id>
D07465

> <Synonyms>
Arotinolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arotinolol (INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)CSc1nc(cs1)c2ccc(s2)C(=O)N

> <MMDid>
35342

> <Molecular_Formula>
C15H21N3O2S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.07959

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  4 16  1  0
 15 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  2 22  1  0
  3 22  1  0
 15 22  1  0
 20 23  2  0
 17 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
M  END
> <Source_Id>
D07466

> <Synonyms>
Pargeverine (INN)
 Viadil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pargeverine (INN)

> <Canonical_Smiles>
CN(C)CCOC(=O)C(OCC#C)(c1ccccc1)c2ccccc2

> <MMDid>
35343

> <Molecular_Formula>
C21H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.167794

$$$$

  SciTegic01210910592D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  1  6  1  0
  7  2  1  1
  8  3  1  1
  9  4  1  1
  5 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
  6 18  1  0
  9 19  1  0
 17 19  1  0
 12 20  1  0
 18 20  1  0
 10 21  1  0
 11 22  1  0
 17 23  1  0
  2 24  1  0
  5 25  1  1
  6 26  1  1
 10 27  1  1
 11 28  1  1
  3 29  1  0
  4 30  1  0
 12 31  1  1
 13 32  1  1
 14 33  1  1
 15 34  1  1
 16 35  1  1
 17 36  1  1
  7 37  1  0
 21 37  1  0
  8 38  1  0
 22 38  1  0
  9 39  1  0
 23 39  1  0
 18 40  1  1
 22 40  1  1
 19 41  1  1
 21 41  1  1
 20 42  1  1
 23 42  1  1
M  END
> <Source_Id>
D07467

> <Synonyms>
Paromomycin (INN)
 Paromomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Paromomycin (INN)

> <Canonical_Smiles>
NC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4N)O[C@H]2CO)[C@@H](N)[C@H](O)[C@H]1O

> <MMDid>
35344

> <Molecular_Formula>
C23H45N5O14

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
615.296305

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  2  8  1  0
  7  8  2  0
  3  9  1  0
  8 10  1  0
 10 11  2  0
  9 12  1  0
 11 13  1  0
  6 14  1  0
  9 14  1  0
 10 15  1  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
  4 18  1  0
 13 18  1  0
  7 19  1  0
 11 19  1  0
M  END
> <Source_Id>
D07468

> <Synonyms>
Articaine (INN)
 Carticaine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Articaine (INN)

> <Canonical_Smiles>
CCCNC(C)C(=Nc1c(C)csc1C(=O)OC)O

> <MMDid>
35345

> <Molecular_Formula>
C13H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.119464

$$$$

  SciTegic01210910592D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  1
  1 21  1  0
  2 21  1  0
 15 21  1  0
 11 22  1  1
  3 23  1  0
 12 23  2  0
 13 24  1  1
 16 24  2  0
 14 25  1  1
 17 25  2  0
 15 26  1  0
 18 26  1  0
 19 26  1  0
 10 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  2  0
 20 32  2  0
 20 33  1  0
 19 34  1  1
 21 34  1  0
M  END
> <Source_Id>
D07469

> <Synonyms>
Aspoxicillin (INN)
 Doyle (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspoxicillin (INN)

> <Canonical_Smiles>
CN=C(O)C[C@H](N)C(=N[C@H](C(=N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O)O)c3ccc(O)cc3)O

> <MMDid>
35346

> <Molecular_Formula>
C21H27N5O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.163121

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  7  1  1  1
  4  8  1  0
  9  5  1  1
  7  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 14 15  1  0
 12 16  1  0
 13 16  1  0
  8 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  1
 11 21  1  1
  2 22  1  0
 10 22  1  0
 12 22  1  1
 10 23  2  0
 13 24  1  1
 14 25  1  1
  3 26  1  0
 16 26  1  1
  9 27  1  0
 17 27  1  0
 15 28  1  1
 17 28  1  1
M  END
> <Source_Id>
D07470

> <Synonyms>
Astromicin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Astromicin (INN)

> <Canonical_Smiles>
CO[C@@H]1[C@H](O)[C@@H](N)[C@H](O[C@@H]2O[C@H](CC[C@@H]2N)[C@@H](C)N)[C@@H](O)[C@H]1N(C)C(=O)CN

> <MMDid>
35347

> <Molecular_Formula>
C17H35N5O6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.258735

$$$$

  SciTegic01210910592D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  2  0
  9 11  1  0
 12 13  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 17 19  1  0
 18 20  2  0
 13 21  1  0
 14 25  2  0
 15 25  1  0
 22 25  1  0
 17 26  2  0
 18 26  1  0
 23 26  1  0
 19 27  2  0
 20 27  1  0
 16 28  2  0
 27 28  1  0
 29 22  1  1
 24 30  1  0
 29 30  1  0
 31 33  1  0
 32 34  1  0
  1 37  1  0
  2 37  1  0
  3 37  1  0
 31 37  1  0
  4 38  1  0
  5 38  1  0
  6 38  1  0
 32 38  1  0
 21 39  2  0
 28 39  1  0
 29 40  1  0
 33 40  2  0
 31 41  1  1
 35 41  2  0
 32 42  1  1
 36 42  2  0
 34 43  2  0
 23 44  1  0
 24 44  1  0
 43 44  1  0
 30 45  1  1
 33 46  1  0
 34 47  1  0
 35 48  1  0
 36 49  1  0
  7 50  1  0
 35 50  1  0
  8 51  1  0
 36 51  1  0
M  END
> <Source_Id>
D07471

> <Synonyms>
Atazanavir (INN)
 Reyataz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atazanavir (INN)

> <Canonical_Smiles>
COC(=N[C@@H](C(=N[C@H](Cc1ccccc1)[C@H](O)CN(Cc2ccc(cc2)c3ccccn3)N=C(O)[C@H](N=C(O)OC)C(C)(C)C)O)C(C)(C)C)O

> <MMDid>
35348

> <Molecular_Formula>
C38H52N6O7

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.389749

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  9 12  2  0
 13  7  1  1
  8 14  1  0
 12 15  1  0
 15 16  2  0
 11 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  9 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
 14 26  2  0
 14 27  1  0
 17 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
M  END
> <Source_Id>
D07472

> <Synonyms>
Pemetrexed (INN)
 Alimta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pemetrexed (INN)

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(CCc2c[nH]c3NC(=N)N=C(O)c23)cc1)C(=O)O

> <MMDid>
35349

> <Molecular_Formula>
C20H21N5O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.149185

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  1  0
  1 14  1  0
  8 14  2  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 17 12  1  1
 15 17  1  0
  2 18  1  0
 13 18  1  0
 16 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D07473

> <Synonyms>
Atomoxetine (INN)
 Tomoxetine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atomoxetine (INN)

> <Canonical_Smiles>
CNCC[C@H](Oc1ccccc1C)c2ccccc2

> <MMDid>
35350

> <Molecular_Formula>
C17H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.162314

$$$$

  SciTegic01210910592D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  1 21  1  0
  2 21  1  0
  9 22  2  0
 10 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 11 25  2  0
 12 25  1  0
 17 26  1  0
 19 26  1  0
 19 27  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 29 30  1  0
 21 31  1  0
 30 31  2  0
 23 32  1  0
 29 32  2  0
 30 33  1  0
 24 34  1  0
 25 35  1  0
 33 35  2  0
 18 36  1  0
 31 36  1  0
 32 36  1  0
 26 37  1  1
 27 38  1  1
 28 39  2  0
 28 40  1  0
 33 41  1  0
M  END
> <Source_Id>
D07474

> <Synonyms>
Atorvastatin (INN)
 Lipitor (TN)
 Sortis (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atorvastatin (INN)

> <Canonical_Smiles>
CC(C)c1c(C(=Nc2ccccc2)O)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@H](O)C[C@H](O)CC(=O)O

> <MMDid>
35351

> <Molecular_Formula>
C33H35FN2O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.2530012

$$$$

  SciTegic01210910592D

 72 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  2  0
  7 16  1  0
  8 17  1  0
 15 18  1  0
 23  3  1  1
  5 23  1  0
 24  4  1  1
 11 25  2  0
 12 25  1  0
 19 25  1  0
 13 26  2  0
 14 26  1  0
 27  9  1  1
 28 19  1  1
 29 20  1  1
 22 30  1  0
 10 31  1  0
 20 32  1  0
 21 33  1  0
 15 34  1  0
 23 35  1  0
 24 36  1  0
 27 37  1  0
 29 38  1  0
 28 39  1  0
 31 40  1  1
 35 41  1  0
 36 42  1  0
 30 43  1  1
 16 44  1  0
 32 45  2  0
 33 46  2  0
 21 47  1  0
 37 47  2  0
 28 48  1  0
 34 48  2  0
 27 49  1  0
 40 49  2  0
 29 50  1  0
 42 50  2  0
 30 51  1  0
 38 51  2  0
 35 52  1  1
 39 52  2  0
 36 53  1  0
 41 53  2  0
 17 54  1  0
 31 54  1  0
 43 54  1  0
 24 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 37 59  1  0
 38 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
 42 64  1  0
 43 65  2  0
  6 66  1  0
 26 66  1  0
 18 67  1  0
 22 68  1  0
 67 68  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
M  END
> <Source_Id>
D07475

> <Synonyms>
Atosiban acetate
 Tractocile (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atosiban acetate

> <Canonical_Smiles>
CCOc1ccc(C[C@@H]2N=C(O)CCSSC[C@@H](N=C(O)[C@@H](CC(=N)O)N=C(O)C(N=C(O)[C@H](N=C2O)[C@H](C)CC)[C@H](C)O)C(=O)N3CCC[C@@H]3C(=N[C@H](CCCN)C(=NCC(=N)O)O)O)cc1.CC(=O)O

> <MMDid>
35352

> <Molecular_Formula>
C45H71N11O14S2

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
11

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.462341

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  1  6  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
 12 14  1  0
 13 15  2  0
 14 15  1  0
  4 16  1  0
  9 16  1  0
 10 16  1  0
 10 17  2  0
M  END
> <Source_Id>
D07476
DB00885

> <Synonyms>
Pemirolast (INN)
 Pemirox (TN)
Pemirolast

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Pemirolast (INN)

> <Canonical_Smiles>
CC1=CC=CN2C(=O)C(=CN=C12)c3nn[nH]n3

> <MMDid>
35353

> <Molecular_Formula>
C10H8N6O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.075959

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 18 21  2  0
 15 22  1  1
 17 22  1  0
M  END
> <Source_Id>
D07477

> <Synonyms>
Atropine oxide (INN)
 Apitropin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Atropine oxide (INN)

> <Canonical_Smiles>
CN1(=O)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
35354

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  6 10  1  0
  4 11  2  0
  8 11  1  0
  5 12  1  0
  8 12  1  0
  9 12  1  0
  9 13  2  0
  1 15  1  0
  2 16  1  0
  7 17  1  0
  9 17  1  0
 14 18  2  0
 15 18  1  0
 16 18  1  0
  5 19  1  0
 18 19  1  0
M  END
> <Source_Id>
D07479

> <Synonyms>
Azamethiphos (BAN)
 Actogard (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azamethiphos (BAN)

> <Canonical_Smiles>
COP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12

> <MMDid>
35355

> <Molecular_Formula>
C9H10ClN2O5PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.97365871

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  2  4  2  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  6 10  2  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
 11 13  1  0
  6 14  1  0
 12 14  2  0
  7 15  2  0
  8 16  1  0
  8 17  2  0
 15 17  1  0
  7 18  1  0
 16 18  1  0
 11 19  1  0
 15 19  1  0
 12 20  1  0
 16 20  1  0
 13 21  2  0
 17 21  1  0
 14 22  1  0
 18 22  2  0
  9 29  1  0
 23 29  1  0
 24 29  2  0
 25 29  2  0
 10 30  1  0
 26 30  1  0
 27 30  2  0
 28 30  2  0
M  CHG  4  23  -1  26  -1  31   1  32   1
M  END
> <Source_Id>
D07480

> <Synonyms>
Azapentacene
 Quinax (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azapentacene

> <Canonical_Smiles>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC2=NC3=CC4Nc5ccc(cc5N=C4C=C3NC2C=C1)S(=O)(=O)[O-]

> <MMDid>
35356

> <Molecular_Formula>
C18H12N4Na2O6S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.999368

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2 10  1  0
  3 10  1  0
  6 11  2  0
  7 11  1  0
  6 12  1  0
  8 13  1  0
 10 13  1  0
  7 14  2  0
  9 15  1  0
 12 16  2  0
 14 16  1  0
 12 17  1  0
 11 18  1  0
 13 19  1  0
 17 19  2  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
  4 21  1  0
  5 21  1  0
  8 21  1  0
 15 22  2  0
 17 23  1  0
  9 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D07481

> <Synonyms>
Azasetron (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azasetron (INN)

> <Canonical_Smiles>
CN1C(=O)COc2c1cc(Cl)cc2C(=NC3CN4CCC3CC4)O

> <MMDid>
35357

> <Molecular_Formula>
C17H20ClN3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.11931971

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
 10 18  1  1
 12 18  2  0
  9 19  1  1
 17 20  2  0
 19 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
 12 22  1  0
 13 23  2  0
 15 24  2  0
 15 25  1  0
 14 26  1  0
 16 26  1  0
M  CHG  4  17  -1  20   1  22  -1  27   1
M  END
> <Source_Id>
D07484

> <Synonyms>
Azidocillin sodium salt
 InfectoBicillin H-Tabletten (TN)
 Longatren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azidocillin sodium salt

> <Canonical_Smiles>
[Na+].CC1(C)SC2[C@@H](N=C([O-])[C@@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
35358

> <Molecular_Formula>
C16H16N5NaO4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.082071

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
  9 13  2  0
 12 13  1  0
  3 14  1  0
  4 14  1  0
 10 14  1  0
 10 15  2  0
  7 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D07485

> <Synonyms>
Azintamide (INN)
 Colerin (TN)
 Ora-Gallin purum

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azintamide (INN)

> <Canonical_Smiles>
CCN(CC)C(=O)CSc1ccc(Cl)nn1

> <MMDid>
35359

> <Molecular_Formula>
C10H14ClN3OS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.05461071

$$$$

  SciTegic01210910592D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 20  2  1  1
 17 20  1  0
 19 20  1  0
 21  3  1  1
 16 21  1  0
  4 22  1  0
 23  5  1  1
 24  6  1  1
 25  7  1  1
 16 26  1  0
 27 15  1  1
 18 28  1  0
 26 29  1  0
 22 30  1  0
 23 30  1  0
 24 31  1  0
 25 32  1  0
 22 33  1  0
 23 34  1  0
 29 35  1  0
 36  8  1  1
 17 36  1  0
 33 36  1  0
 37  9  1  1
 18 37  1  0
 32 37  1  0
 38 10  1  1
 27 38  1  0
 31 38  1  0
 11 39  1  0
 12 39  1  0
 26 39  1  1
 13 40  1  0
 19 40  1  0
 24 40  1  0
 29 41  1  1
 31 42  1  1
 32 43  1  1
 34 44  2  0
 36 45  1  0
 38 46  1  0
 14 47  1  0
 37 47  1  0
 21 48  1  0
 35 48  1  0
 25 49  1  0
 28 49  1  0
 27 50  1  0
 34 50  1  0
 28 51  1  1
 30 51  1  1
 33 52  1  1
 35 52  1  1
M  END
> <Source_Id>
D07486

> <Synonyms>
Azithromycin (INN)
 Azasite (TN)
 Azithromycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Azithromycin (INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)C(C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@]1(C)O

> <MMDid>
35360

> <Molecular_Formula>
C38H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.508528

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  3 21  1  0
  4 21  1  0
 15 21  1  0
 13 22  1  1
 14 23  1  1
 16 23  2  0
 15 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  0
 17 26  2  0
 19 27  2  0
 20 28  2  0
  5 29  1  0
 20 29  1  0
 11 30  1  0
 19 30  1  0
 11 31  1  0
 20 31  1  0
 18 32  1  1
 21 32  1  0
M  END
> <Source_Id>
D07487

> <Synonyms>
Bacampicillin (INN)
 Penglobe (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bacampicillin (INN)

> <Canonical_Smiles>
CCOC(=O)OC(C)OC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O

> <MMDid>
35361

> <Molecular_Formula>
C21H27N3O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.156973

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  1  0
  9 12  2  0
  9 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  1  0
 10 16  1  0
 13 17  1  0
  8 18  1  0
 16 18  1  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
M  END
> <Source_Id>
D07488

> <Synonyms>
Balsalazide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Balsalazide (INN)

> <Canonical_Smiles>
OC(=O)CCNC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O

> <MMDid>
35362

> <Molecular_Formula>
C17H15N3O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.096087

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
 10 13  2  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 12 15  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 11 19  1  0
 18 19  1  0
  4 20  1  0
  5 20  1  0
 16 20  1  0
  6 21  1  0
  7 21  1  0
 17 21  1  0
 15 22  1  0
 16 23  2  0
 17 24  2  0
 13 25  1  0
 16 25  1  0
 14 26  1  0
 17 26  1  0
M  END
> <Source_Id>
D07489

> <Synonyms>
Bambuterol hydrocloride
 Bambec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bambuterol hydrocloride

> <Canonical_Smiles>
Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C

> <MMDid>
35363

> <Molecular_Formula>
C18H30ClN3O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.18739971

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  9 12  1  0
 10 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  0
M  END
> <Source_Id>
D07490

> <Synonyms>
Bamethan (INN)
 Vasolat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamethan (INN)

> <Canonical_Smiles>
CCCCNCC(O)c1ccc(O)cc1

> <MMDid>
35364

> <Molecular_Formula>
C12H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.141579

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 17 19  1  0
 16 21  2  0
 18 21  1  0
  2 22  1  0
 18 22  1  0
 20 22  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
  4 24  1  0
 10 24  1  0
 12 24  1  0
 11 25  1  0
 16 25  1  0
 17 25  1  0
 13 26  1  0
 19 27  2  0
 20 28  2  0
M  END
> <Source_Id>
D07491

> <Synonyms>
Bamifylline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamifylline (INN)

> <Canonical_Smiles>
CCN(CCO)CCn1c(Cc2ccccc2)nc3N(C)C(=O)N(C)C(=O)c13

> <MMDid>
35365

> <Molecular_Formula>
C20H27N5O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.21139

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 17  2  0
  9 17  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07492

> <Synonyms>
Bamipine dihydrochloride
 Soventol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamipine dihydrochloride

> <Canonical_Smiles>
Cl.CN1CCC(CC1)N(Cc2ccccc2)c3ccccc3

> <MMDid>
35366

> <Molecular_Formula>
C19H25ClN2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.17062571

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 17  2  0
  9 17  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 19 21  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
M  END
> <Source_Id>
D07493

> <Synonyms>
Bamipine lactate
 Soventol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bamipine lactate

> <Canonical_Smiles>
CC(O)C(=O)O.CN1CCC(CC1)N(Cc2ccccc2)c3ccccc3

> <MMDid>
35367

> <Molecular_Formula>
C22H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.225643

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  7 11  1  0
 12 13  1  0
  1 17  1  0
  2 18  1  0
  8 19  2  0
  9 19  1  0
 15 19  1  0
 10 20  1  0
 14 20  2  0
 11 21  2  0
 14 21  1  0
 12 22  1  0
 16 22  1  0
 17 23  2  0
 18 24  2  0
 25 20  1  1
 23 25  1  0
 24 25  1  0
 23 26  1  0
 24 27  1  0
 17 28  1  0
 18 28  1  0
 13 29  1  0
 15 29  1  0
 16 29  1  0
 21 30  1  0
 26 31  2  0
 27 32  2  0
 30 33  2  0
 30 34  2  0
  3 35  1  0
 26 35  1  0
 22 36  1  1
 27 36  1  0
M  END
> <Source_Id>
D07494

> <Synonyms>
Barnidipine (INN)
 Vasexten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Barnidipine (INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)N(=O)=O)C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)C

> <MMDid>
35368

> <Molecular_Formula>
C27H29N3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.205637

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 11 24  1  0
 14 25  2  0
 17 26  1  1
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D07495

> <Synonyms>
Beclometasone (INN)
 Beclometason (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Beclometasone (INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
35369

> <Molecular_Formula>
C22H29ClO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.17035271

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  5 12  1  0
  7 12  1  0
  8 13  1  0
  9 13  1  0
  6 14  2  0
  7 15  2  0
 11 15  1  0
 12 16  2  0
 14 16  1  0
  8 17  1  0
 10 17  1  0
 11 18  2  0
 13 19  1  0
  9 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D07496

> <Synonyms>
Befunolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Befunolol (INN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1cccc2cc(oc12)C(=O)C

> <MMDid>
35370

> <Molecular_Formula>
C16H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.147059

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  6  2  1  1
  7  3  1  1
  7 10  1  0
  8 10  1  0
  6 11  1  0
  9 12  1  0
 11 12  1  0
  8 13  1  0
  4 15  1  0
 14 15  1  0
  5 16  1  0
 14 16  1  0
  9 17  1  0
 13 18  1  0
  2 19  1  0
  4 20  1  1
  5 21  1  1
  8 22  1  1
  9 23  1  1
  3 24  1  0
 10 25  1  1
 11 26  1  1
 12 27  1  1
 13 28  1  1
 14 29  1  1
  6 30  1  0
 17 30  1  0
  7 31  1  0
 18 31  1  0
 15 32  1  1
 17 32  1  1
 16 33  1  1
 18 33  1  1
M  END
> <Source_Id>
D07497

> <Synonyms>
Bekanamycin (INN)
 Kanamycin B

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bekanamycin (INN)

> <Canonical_Smiles>
NC[C@@H]1O[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)[C@H](O)[C@H]1O

> <MMDid>
35371

> <Molecular_Formula>
C18H37N5O10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.254045

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 15 21  1  0
 19 22  2  0
 20 23  1  0
 16 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D07498

> <Synonyms>
Benactyzine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benactyzine (INN)

> <Canonical_Smiles>
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
35372

> <Molecular_Formula>
C20H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.183444

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  1  0
  8 17  2  0
  9 17  1  0
 12 17  1  0
 10 18  2  0
 13 18  1  0
 15 19  1  0
 20 14  1  1
 11 21  2  0
 18 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  1  0
 19 25  1  1
 20 25  1  0
 16 26  1  0
 21 26  1  0
 23 26  1  0
 22 27  2  0
 22 28  1  0
 23 29  2  0
 24 30  2  0
  2 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D07499

> <Synonyms>
Benazepril (INN)
 Benazepril Sandoz (TN)
 Forteekor [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benazepril (INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]2CCc3ccccc3N(CC(=O)O)C2=O

> <MMDid>
35373

> <Molecular_Formula>
C24H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.199823

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 18  2  0
 12 18  1  0
 17 18  1  0
 13 19  1  0
 14 19  1  0
 17 19  1  0
  1 20  1  0
  2 20  1  0
 15 20  1  0
 16 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07500

> <Synonyms>
Bencyclane (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bencyclane (INN)

> <Canonical_Smiles>
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1

> <MMDid>
35374

> <Molecular_Formula>
C19H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.240564

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  5 12  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 13 14  2  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 13 19  1  0
 15 19  2  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
  9 21  1  0
 10 21  1  0
 12 21  1  0
 16 22  2  0
 16 23  1  0
M  END
> <Source_Id>
D07501

> <Synonyms>
Bendamustine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bendamustine (INN)

> <Canonical_Smiles>
Cn1c(CCCC(=O)O)nc2cc(ccc12)N(CCCl)CCCl

> <MMDid>
35375

> <Molecular_Formula>
C16H21Cl2N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.10108242

$$$$

  SciTegic01210910592D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  4 15  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
  6 17  1  0
 12 17  1  0
 16 18  2  0
 13 19  1  0
 16 19  1  0
 20 22  1  0
 21 23  1  0
 20 25  1  0
 21 25  1  0
 24 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
 24 31  1  0
 25 32  1  0
M  END
> <Source_Id>
D07502

> <Synonyms>
Butetamate citrate
 Heliphenicol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butetamate citrate

> <Canonical_Smiles>
CCC(C(=O)OCCN(CC)CC)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
35376

> <Molecular_Formula>
C22H33NO9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.215534

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 11 15  1  0
 13 16  1  0
 16 17  2  0
 10 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 15 20  1  0
 11 21  1  0
 16 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 26 27  1  0
 25 28  1  0
 26 29  1  1
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
D07503

> <Synonyms>
Bendazac lysine (BAN)
 Bendalina (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bendazac lysine (BAN)

> <Canonical_Smiles>
NCCCC[C@@H](N)C(=O)O.OC(=O)COc1nn(Cc2ccccc2)c3ccccc13

> <MMDid>
35377

> <Molecular_Formula>
C22H28N4O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.205971

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
  7 11  1  0
 10 11  1  0
  8 12  2  0
  9 13  2  0
 12 13  1  0
 10 14  1  0
 12 15  1  0
 14 15  2  0
 13 16  1  0
 14 16  1  0
M  END
> <Source_Id>
D07504

> <Synonyms>
Bendazol (INN)
 Dibazol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bendazol (INN)

> <Canonical_Smiles>
C(c1ccccc1)c2nc3ccccc3[nH]2

> <MMDid>
35378

> <Molecular_Formula>
C14H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.100048

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
 10 16  1  0
 11 16  1  0
 16 14  1  1
  6 17  2  0
  7 17  1  0
 15 17  1  0
 12 18  1  0
 13 18  1  0
  8 19  2  0
  9 20  2  0
 19 20  1  0
 18 21  1  0
 19 22  1  0
 23 24  2  0
 23 25  1  0
 14 26  1  0
 23 26  1  0
 21 27  2  0
 22 28  2  0
 15 29  1  0
 22 29  1  0
 20 30  1  0
 21 30  1  0
M  END
> <Source_Id>
D07506

> <Synonyms>
Benexate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benexate (INN)

> <Canonical_Smiles>
NC(=N)NCC1CCC(CC1)C(=O)Oc2ccccc2C(=O)OCc3ccccc3

> <MMDid>
35379

> <Molecular_Formula>
C23H27N3O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.200157

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
 10 11  1  0
  1 14  1  0
 12 14  1  0
  6 15  1  0
 12 15  1  0
 13 15  2  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 10 23  1  0
 14 23  1  0
 18 24  2  0
 11 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D07508

> <Synonyms>
Benfluorex hydrochloride
 Mediator (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benfluorex hydrochloride

> <Canonical_Smiles>
Cl.CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2

> <MMDid>
35380

> <Molecular_Formula>
C19H21ClF3NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.12129131

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 18  1  0
  2 19  1  0
  9 20  2  0
 10 20  1  0
 16 20  1  0
 11 21  1  0
 15 21  2  0
 12 22  2  0
 15 22  1  0
 13 23  1  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 26 21  1  1
 24 26  1  0
 25 26  1  0
 24 27  1  0
 25 28  1  0
 18 29  1  0
 19 29  1  0
 14 30  1  0
 16 30  1  0
 17 30  1  0
 22 31  1  0
 27 32  2  0
 28 33  2  0
 31 34  2  0
 31 35  2  0
  3 36  1  0
 27 36  1  0
 23 37  1  1
 28 37  1  0
M  END
> <Source_Id>
D07509

> <Synonyms>
Benidipine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benidipine (INN)

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)N(=O)=O)C(=O)O[C@H]3CCCN(Cc4ccccc4)C3)C

> <MMDid>
35381

> <Molecular_Formula>
C28H31N3O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.221287

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 18 12  1  1
 14 18  1  0
 19 13  1  1
 15 19  1  0
 14 20  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
  1 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
M  END
> <Source_Id>
D07511

> <Synonyms>
Benzatropine (INN)
 Benztropine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzatropine (INN)

> <Canonical_Smiles>
CN1[C@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4

> <MMDid>
35382

> <Molecular_Formula>
C21H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.193614

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  6  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  1 18  1  0
 17 18  1  0
 10 19  2  0
 11 19  1  0
 16 19  1  0
 12 20  2  0
 16 20  1  0
 13 21  2  0
 20 21  1  0
 14 22  1  0
 15 22  1  0
 18 22  1  0
 17 23  1  0
 21 23  1  0
M  END
> <Source_Id>
D07512

> <Synonyms>
Benproperine (INN)
 Cofrel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benproperine (INN)

> <Canonical_Smiles>
CC(COc1ccccc1Cc2ccccc2)N3CCCCC3

> <MMDid>
35383

> <Molecular_Formula>
C21H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.209264

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 18  2  0
  8 18  1  0
 17 18  1  0
  9 19  2  0
 10 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 23  1  0
 19 23  1  0
 20 23  1  0
 22 23  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 16 25  1  0
 17 25  1  0
 21 26  1  0
 22 27  2  0
M  END
> <Source_Id>
D07513

> <Synonyms>
Benzetimide (INN)
 Spasmental [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzetimide (INN)

> <Canonical_Smiles>
OC1=NC(=O)C(CC1)(C2CCN(Cc3ccccc3)CC2)c4ccccc4

> <MMDid>
35384

> <Molecular_Formula>
C23H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.199428

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  1 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
 13 16  1  0
 11 17  2  0
 12 17  1  0
 14 17  1  0
  2 18  1  0
 14 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D07515

> <Synonyms>
Benzfetamine hydrochloride
 Didrex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzfetamine hydrochloride

> <Canonical_Smiles>
Cl.CC(Cc1ccccc1)N(C)Cc2ccccc2

> <MMDid>
35385

> <Molecular_Formula>
C17H22ClN

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.14407671

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 15 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  1 21  1  0
  2 21  1  0
 13 21  1  0
 15 22  1  0
 18 22  1  0
 20 22  1  0
 14 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07516

> <Synonyms>
Benzydamine (INN)
 Apo-Benzydamine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzydamine (INN)

> <Canonical_Smiles>
CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13

> <MMDid>
35386

> <Molecular_Formula>
C19H23N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.184112

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 15 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  1 21  1  0
  2 21  1  0
 13 21  1  0
 15 22  1  0
 18 22  1  0
 20 22  1  0
 14 23  1  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 30 33  1  0
M  END
> <Source_Id>
D07517

> <Synonyms>
Benzydamine salicylate
 Fulgium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzydamine salicylate

> <Canonical_Smiles>
CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13.OC(=O)c4ccccc4O

> <MMDid>
35387

> <Molecular_Formula>
C26H29N3O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.215807

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  8  1  0
  5  8  1  0
  6  8  1  0
  6 11  1  0
  9 11  1  0
 10 11  1  0
  7 12  2  0
  9 12  1  0
  7 13  1  0
 10 13  2  0
  9 14  2  0
 10 15  1  0
 11 15  1  0
M  END
> <Source_Id>
D07519

> <Synonyms>
Benzylthiouracil
 Basdene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Benzylthiouracil

> <Canonical_Smiles>
O=C1N=CN=C2SC12CC3CC=CC=C3

> <MMDid>
35388

> <Molecular_Formula>
C11H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.051384

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  1  9  1  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
M  END
> <Source_Id>
D07522

> <Synonyms>
Betahistine (INN)
 Vestibo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betahistine (INN)

> <Canonical_Smiles>
CNCCc1ccccn1

> <MMDid>
35389

> <Molecular_Formula>
C8H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.100048

$$$$

  SciTegic01210910592D

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  1
 11 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
M  CHG  2   6   1   8  -1
M  END
> <Source_Id>
D07524

> <Synonyms>
Betaine aspartate
 Somathl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betaine aspartate

> <Canonical_Smiles>
C[N+](C)(C)CC(=O)[O-].N[C@H](CC(=O)O)C(=O)O

> <MMDid>
35390

> <Molecular_Formula>
C9H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.116488

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 17 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  CHG  3   7   1  19   1  21  -1
M  END
> <Source_Id>
D07525

> <Synonyms>
Betaine citrate
 Betaina Manzoni (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Betaine citrate

> <Canonical_Smiles>
C[N+](C)(C)CC(=O)[O-].OC(=O)CC(O)(CC(=[OH+])O)C(=O)O

> <MMDid>
35391

> <Molecular_Formula>
C11H20NO9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
310.114358

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
 10 14  1  0
  9 15  1  0
 11 15  1  0
  7 16  1  0
 12 16  2  0
  7 17  1  0
 13 17  2  0
  8 18  2  0
 12 18  1  0
  9 19  2  0
 13 19  1  0
 14 20  2  0
 16 20  1  0
 15 21  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
M  END
> <Source_Id>
D07527

> <Synonyms>
Biclotymol (INN)
 Hexaspray (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biclotymol (INN)

> <Canonical_Smiles>
CC(C)c1cc(Cl)c(C)c(Cc2c(C)c(Cl)cc(C(C)C)c2O)c1O

> <MMDid>
35392

> <Molecular_Formula>
C21H26Cl2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.13098542

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 15 16  1  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 17 18  1  0
  1 19  1  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
M  END
> <Source_Id>
D07528

> <Synonyms>
Bifemelane (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bifemelane (INN)

> <Canonical_Smiles>
CNCCCCOc1ccccc1Cc2ccccc2

> <MMDid>
35393

> <Molecular_Formula>
C18H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.177964

$$$$

  SciTegic01210910592D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  1  0
  5 17  1  0
 13 17  2  0
  6 18  1  0
 14 18  2  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
 15 21  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  1 25  1  0
  2 25  1  0
 24 25  1  0
 19 26  1  0
 11 27  2  0
 13 27  1  0
 12 28  2  0
 14 28  1  0
 22 29  2  0
 23 30  2  0
 24 31  2  0
 15 32  1  0
 22 32  1  0
 16 33  1  0
 23 33  1  0
 21 34  1  0
 24 34  1  0
 20 35  1  0
 25 35  1  0
M  END
> <Source_Id>
D07529

> <Synonyms>
Binifibrate (INN)
 Biniwas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Binifibrate (INN)

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c2cccnc2)COC(=O)c3cccnc3

> <MMDid>
35394

> <Molecular_Formula>
C25H23ClN2O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.11938071

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 13 20  1  0
 14 20  1  0
 19 20  1  0
 17 21  1  0
 19 21  2  0
 15 22  1  0
 16 23  1  0
 19 24  1  0
 18 25  1  0
 20 25  1  0
M  END
> <Source_Id>
D07531

> <Synonyms>
Bisoxatin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisoxatin (INN)

> <Canonical_Smiles>
OC1=Nc2ccccc2OC1(c3ccc(O)cc3)c4ccc(O)cc4

> <MMDid>
35395

> <Molecular_Formula>
C20H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.100109

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5 10  1  0
  9 11  2  0
  6 13  2  0
 12 13  1  0
  7 14  2  0
 13 14  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  2 18  1  0
 10 18  1  0
 11 19  1  0
 17 19  1  0
 12 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D07532

> <Synonyms>
Bisulepin

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisulepin

> <Canonical_Smiles>
CN(C)CCCC1c2ccccc2CSc3sccc13

> <MMDid>
35396

> <Molecular_Formula>
C17H21NS2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.111541

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5 10  1  0
  9 11  2  0
  6 13  2  0
 12 13  1  0
  7 14  2  0
 13 14  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  2 18  1  0
 10 18  1  0
 11 19  1  0
 17 19  1  0
 12 20  1  0
 17 20  1  0
M  END
> <Source_Id>
D07533

> <Synonyms>
Bisulepin hydrochloride
 Dithiaden (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bisulepin hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCCC1c2ccccc2CSc3sccc13

> <MMDid>
35397

> <Molecular_Formula>
C17H22ClNS2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.08821871

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 21  1  1
M  END
> <Source_Id>
D07536

> <Synonyms>
Boldenone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Boldenone (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
35398

> <Molecular_Formula>
C19H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.19328

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  1 16  1  0
 13 16  2  0
  9 17  2  0
 10 17  1  0
 14 18  1  0
 15 18  1  0
 13 19  1  0
 11 20  1  0
 19 20  2  0
 12 21  2  0
 19 21  1  0
 17 22  1  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
 14 24  1  0
 23 24  1  0
 16 25  1  0
 20 25  1  0
 22 26  2  0
 15 27  1  0
 21 27  1  0
 18 28  1  0
 22 28  1  0
M  END
> <Source_Id>
D07537

> <Synonyms>
Bopindolol (INN)
 Sandonorm (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bopindolol (INN)

> <Canonical_Smiles>
Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1

> <MMDid>
35399

> <Molecular_Formula>
C23H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.209993

$$$$

  SciTegic01210910592D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
 10 12  1  0
 11 13  2  0
  7 14  2  0
  7 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  8 20  2  0
  9 21  2  0
 20 21  1  0
 22 23  2  0
 24 25  1  0
 22 26  1  0
  1 27  1  0
  2 27  1  0
  3 27  1  0
 18 27  1  0
 14 28  1  0
 24 28  2  0
 15 29  2  0
 24 29  1  0
 23 30  1  0
 25 30  2  0
 25 31  1  0
 26 31  2  0
 23 32  1  0
 16 33  1  0
  4 36  1  0
 20 36  1  0
 17 37  1  0
 26 37  1  0
 21 38  1  0
 22 38  1  0
 19 39  1  0
 32 39  1  0
 34 39  2  0
 35 39  2  0
M  END
> <Source_Id>
D07538
DB00559

> <Synonyms>
Bosentan (INN)
Bosentan

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bosentan (INN)

> <Canonical_Smiles>
COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4

> <MMDid>
35400

> <Molecular_Formula>
C27H29N5O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.183856

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  3 12  2  0
  8 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  2  0
M  END
> <Source_Id>
D07541
DB00963

> <Synonyms>
Bromfenac (INN)
Bromfenac

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Bromfenac (INN)

> <Canonical_Smiles>
Nc1c(CC(=O)O)cccc1C(=O)c2ccc(Br)cc2

> <MMDid>
35401

> <Molecular_Formula>
C15H12BrNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.0000566

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  8 11  2  0
  5 12  1  0
  6 12  1  0
  8 13  1  0
 10 14  1  0
 13 14  2  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
  1 18  1  0
  9 18  1  0
 12 18  1  0
M  END
> <Source_Id>
D07542

> <Synonyms>
Bromhexine (INN)
 Fluibron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bromhexine (INN)

> <Canonical_Smiles>
CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2

> <MMDid>
35402

> <Molecular_Formula>
C14H20Br2N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.9993232

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  1 15  1  0
  9 16  1  0
 12 16  2  0
 11 17  2  0
 14 17  1  0
 11 18  1  0
 13 18  2  0
  7 19  1  0
  8 19  1  0
 13 20  1  0
 10 21  1  0
 12 22  1  0
 21 22  2  0
 17 23  1  0
 20 23  2  0
 16 24  1  0
 18 25  1  0
 20 26  1  0
 23 27  1  0
 24 27  2  0
  2 28  1  0
 14 28  1  0
 19 28  1  0
 15 29  2  0
 24 30  1  0
  3 31  1  0
 22 31  1  0
 15 32  1  0
 21 32  1  0
M  END
> <Source_Id>
D07544

> <Synonyms>
Brovanexine (INN)
 Bronquimucil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brovanexine (INN)

> <Canonical_Smiles>
COc1cc(ccc1OC(=O)C)C(=Nc2c(Br)cc(Br)cc2CN(C)C3CCCCC3)O

> <MMDid>
35403

> <Molecular_Formula>
C24H28Br2N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.0415832

$$$$

  SciTegic01210910592D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  6  2  0
  4  8  1  0
  4  9  1  0
  7 10  1  0
  5 13  1  0
 11 13  2  0
  6 14  1  0
  7 15  1  0
 14 15  1  0
 11 16  1  0
 14 16  2  0
 15 17  2  0
 18 17  1  1
 20  3  1  1
  8 20  1  0
 12 20  1  0
 18 20  1  0
 12 21  1  0
 19 21  1  0
 13 22  1  0
  9 23  1  0
 10 23  1  0
 18 23  1  0
 16 24  1  0
 17 24  1  0
 21 24  1  0
 19 25  2  0
 21 26  1  1
  2 27  1  0
 19 27  1  0
M  END
> <Source_Id>
D07545

> <Synonyms>
Brovincamine (INN)
 Sarbromin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brovincamine (INN)

> <Canonical_Smiles>
CC[C@@]12CCCN3CCc4c([C@@H]13)n(c5cc(Br)ccc45)[C@](O)(C2)C(=O)OC

> <MMDid>
35404

> <Molecular_Formula>
C21H25BrN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.1048556

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
 10  7  1  1
  5 11  1  0
  6 12  1  0
 10 14  1  0
 14 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
  8 19  2  0
 16 19  1  0
  8 20  1  0
 17 20  2  0
  9 21  2  0
 13 21  1  0
 11 22  2  0
 16 22  1  0
  9 23  1  0
 17 23  1  0
 18 23  1  1
 11 24  1  0
 12 25  2  0
  7 28  1  0
 10 29  1  0
 18 29  1  0
 12 30  1  0
 15 30  1  1
 14 31  1  1
 26 32  1  0
 27 32  2  0
 28 32  1  0
 31 32  1  0
M  END
> <Source_Id>
D07546

> <Synonyms>
Bucladesine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bucladesine (INN)

> <Canonical_Smiles>
CCCC(=Nc1ncnc2c1ncn2[C@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC)O

> <MMDid>
35405

> <Molecular_Formula>
C18H24N5O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.136252

$$$$

  SciTegic01210910592D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  2  0
 12 13  1  0
  7 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
  8 18  1  0
  9 18  1  0
 10 18  1  0
 14 19  2  0
  1 20  1  0
 13 20  1  0
  2 21  1  0
 15 21  1  0
  3 22  1  0
 16 22  1  0
M  END
> <Source_Id>
D07548

> <Synonyms>
Buflomedil hydrochloride
 Botamiral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buflomedil hydrochloride

> <Canonical_Smiles>
Cl.COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1

> <MMDid>
35406

> <Molecular_Formula>
C17H26ClNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.15503671

$$$$

  SciTegic01210910592D

 99100  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 20 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
 25 26  1  0
 26 27  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
 30 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  2  0
 27 38  1  0
 34 39  2  0
 35 39  1  0
 36 40  2  0
 37 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 40 45  1  0
 42 45  1  0
 44 45  1  0
 42 46  2  0
 43 47  2  0
 43 48  1  0
 49 50  1  0
 50 51  1  0
 52 54  2  0
 52 55  1  0
 53 56  2  0
 53 57  1  0
 54 58  1  0
 55 59  2  0
 56 60  1  0
 57 61  2  0
 51 62  1  0
 58 63  2  0
 59 63  1  0
 60 64  2  0
 61 64  1  0
 62 65  1  0
 65 66  1  0
 65 67  1  0
 63 68  1  0
 64 69  1  0
 66 69  1  0
 68 69  1  0
 66 70  2  0
 67 71  2  0
 67 72  1  0
 73 74  1  0
 74 75  1  0
 76 78  2  0
 76 79  1  0
 77 80  2  0
 77 81  1  0
 78 82  1  0
 79 83  2  0
 80 84  1  0
 81 85  2  0
 75 86  1  0
 82 87  2  0
 83 87  1  0
 84 88  2  0
 85 88  1  0
 86 89  1  0
 89 90  1  0
 89 91  1  0
 87 92  1  0
 88 93  1  0
 90 93  1  0
 92 93  1  0
 90 94  2  0
 91 95  2  0
 91 96  1  0
M  CHG  6  24  -1  48  -1  72  -1  96  -1  97   2  98   2
M  END
> <Source_Id>
D07549

> <Synonyms>
Bumadizone calcium salt hemihydrate
 Desflam (TN)
 Eumotol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bumadizone calcium salt hemihydrate

> <Canonical_Smiles>
O.[Ca+2].[Ca+2].CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c2ccccc2.CCCCC(C(=O)[O-])C(=O)N(Nc3ccccc3)c4ccccc4.CCCCC(C(=O)[O-])C(=O)N(Nc5ccccc5)c6ccccc6.CCCCC(C(=O)[O-])C(=O)N(Nc7ccccc7)c8ccccc8

> <MMDid>
35407

> <Molecular_Formula>
C76H86Ca2N8O13

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
8

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
2

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1398.5566194

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
  6 17  1  0
 13 18  1  0
 18 20  2  0
 14 21  1  0
 19 21  2  0
 18 22  1  0
 19 22  1  0
  7 23  1  0
  9 23  1  0
 17 23  1  0
  8 24  1  0
 10 24  1  0
 19 24  1  0
 17 25  2  0
  2 26  1  0
 15 26  1  0
  3 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D07550

> <Synonyms>
Bunazosin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bunazosin (INN)

> <Canonical_Smiles>
CCCC(=O)N1CCCN(CC1)C2=Nc3cc(OC)c(OC)cc3C(=N)N2

> <MMDid>
35408

> <Molecular_Formula>
C19H27N5O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.21139

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
  1 14  1  0
  8 14  1  0
  2 15  1  0
  6 16  2  0
  7 16  1  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 15 19  1  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 18 21  1  0
 19 22  1  0
M  END
> <Source_Id>
D07551

> <Synonyms>
Buphenine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Buphenine (INN)

> <Canonical_Smiles>
CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2

> <MMDid>
35409

> <Molecular_Formula>
C19H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.188529

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  5 12  1  0
  7 13  1  0
  2 14  1  0
  9 14  1  0
  3 15  1  0
 10 15  2  0
 11 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
 18 21  1  0
M  END
> <Source_Id>
D07552

> <Synonyms>
Bupivacaine (INN)
 Bucaine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bupivacaine (INN)

> <Canonical_Smiles>
CCCCN1CCCCC1C(=Nc2c(C)cccc2C)O

> <MMDid>
35410

> <Molecular_Formula>
C18H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.220163

$$$$

  SciTegic01210910592D

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  4  2  1  1
  4  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
M  CHG  2   7  -1  11   1
M  END
> <Source_Id>
D07554

> <Synonyms>
Acetylcysteine sodium salt
 L-Cysteine, N-acetyl-, sodium salt
 Acetylcysteine Sodium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetylcysteine sodium salt

> <Canonical_Smiles>
[Na+].CC(=N[C@H](CS)C(=O)O)[O-]

> <MMDid>
35411

> <Molecular_Formula>
C5H8NNaO3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.01226

$$$$

  SciTegic01210910592D

 58 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
 20  1  1  1
 21  2  1  1
 22  3  1  1
  4 23  1  0
 13 24  2  0
 19 24  1  0
 25  7  1  1
 14 25  1  0
  9 26  1  0
 14 26  1  0
 10 27  1  0
 27 24  1  1
 28  8  1  1
 29 15  1  1
 28 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 15 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 32 38  1  0
 21 39  1  0
 30 39  1  0
 22 40  1  0
 31 40  1  0
 41  5  1  1
 11 41  1  0
 25 41  1  0
 29 41  1  0
 42  6  1  1
 27 42  1  0
 33 42  1  0
 12 43  1  0
 28 43  1  0
 42 43  1  0
 23 44  2  0
 30 45  1  1
 31 46  1  1
 33 47  1  1
 34 48  2  0
 38 49  1  1
 43 50  1  1
 19 51  1  0
 34 51  1  0
 20 52  1  0
 37 52  1  0
 21 53  1  0
 35 53  1  0
 22 54  1  0
 36 54  1  0
 23 55  1  0
 32 55  1  1
 26 56  1  1
 35 56  1  1
 36 57  1  1
 39 57  1  1
 37 58  1  1
 40 58  1  1
M  END
> <Source_Id>
D07555

> <Synonyms>
Acetyldigoxin
 Cedigossima (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Acetyldigoxin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](OC(=O)C)[C@H]1O)O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C

> <MMDid>
35412

> <Molecular_Formula>
C43H66O15

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.440175

$$$$

  SciTegic01210910592D

 58 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
 20  1  1  1
 21  2  1  1
 22  3  1  1
  4 23  1  0
 13 24  2  0
 19 24  1  0
 25  7  1  1
 14 25  1  0
  9 26  1  0
 14 26  1  0
 10 27  1  0
 27 24  1  1
 28  8  1  1
 29 15  1  1
 28 29  1  0
 17 30  1  0
 16 31  1  0
 18 32  1  0
 15 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 30 38  1  0
 21 39  1  0
 31 39  1  0
 22 40  1  0
 32 40  1  0
 41  5  1  1
 11 41  1  0
 25 41  1  0
 29 41  1  0
 42  6  1  1
 27 42  1  0
 33 42  1  0
 12 43  1  0
 28 43  1  0
 42 43  1  0
 23 44  2  0
 30 45  1  1
 31 46  1  1
 32 47  1  1
 33 48  1  1
 34 49  2  0
 43 50  1  1
 19 51  1  0
 34 51  1  0
 21 52  1  0
 35 52  1  0
 20 53  1  0
 36 53  1  0
 22 54  1  0
 37 54  1  0
 23 55  1  0
 38 55  1  1
 26 56  1  1
 35 56  1  1
 36 57  1  1
 40 57  1  1
 37 58  1  1
 39 58  1  1
M  END
> <Source_Id>
D07556

> <Synonyms>
beta-Acetyldigoxin
 Acetyldigoxin beta isomer
 Corotal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
beta-Acetyldigoxin

> <Canonical_Smiles>
C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](OC(=O)C)[C@H](C)O3)[C@H](C)O2)O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C
4

> <MMDid>
35413

> <Molecular_Formula>
C43H66O15

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.440175

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  1 11  1  0
  4 12  1  0
 10 12  1  0
 13  5  1  1
 14 10  1  1
 13 14  1  0
  6 15  1  0
  7 16  1  0
 12 17  2  0
 15 18  2  0
 17 18  1  0
 16 19  1  0
 20  8  1  1
 13 20  1  0
 17 20  1  0
 19 20  1  0
  2 21  1  0
  9 21  1  0
 14 21  1  0
 11 22  2  0
  3 23  1  0
 15 23  1  0
 11 24  1  0
 16 24  1  1
 18 25  1  0
 19 25  1  1
M  END
> <Source_Id>
D07557

> <Synonyms>
O-Acetyldihydrocodeine hydrochloride
 Acetylcodone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
O-Acetyldihydrocodeine hydrochloride

> <Canonical_Smiles>
Cl.COc1ccc2C[C@H]3[C@H]4CC[C@@H](OC(=O)C)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35414

> <Molecular_Formula>
C20H26ClNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.15503671

$$$$

  SciTegic01210910592D

 25 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  2
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  CHG  3  10  -1  12  -1  25   2
M  END
> <Source_Id>
D07558

> <Synonyms>
Zinc acexamate
 Copinal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Zinc acexamate

> <Canonical_Smiles>
[Zn+2].CC(=NCCCCCC(=O)O)O.CC(=NCCCCCC(=O)[O-])[O-]

> <MMDid>
35415

> <Molecular_Formula>
C16H28N2O6Zn

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.1238846

$$$$

  SciTegic01210910592D

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
M  CHG  2  10  -1  13   1
M  END
> <Source_Id>
D07559

> <Synonyms>
Sodium acexamate
 Plastenan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Sodium acexamate

> <Canonical_Smiles>
[Na+].CC(=NCCCCCC(=O)O)[O-]

> <MMDid>
35416

> <Molecular_Formula>
C8H14NNaO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.087139

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
M  END
> <Source_Id>
D07560

> <Synonyms>
Adrenalone hydrochloride
 Stryphnasal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Adrenalone hydrochloride

> <Canonical_Smiles>
Cl.CNCC(=O)c1ccc(O)c(O)c1

> <MMDid>
35417

> <Molecular_Formula>
C9H12ClNO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.05057171

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
 10  1  1  1
 11  2  1  1
  3 12  1  0
  5 12  2  0
  6 13  2  0
 14  7  1  1
 15  8  1  1
 14 15  1  0
  9 16  2  0
  5 17  1  0
  6 18  1  0
  4 19  1  0
 17 19  2  0
 14 20  1  0
 15 20  1  0
 13 21  1  0
 16 21  1  0
 13 22  1  0
 18 23  2  0
 10 24  1  0
 11 25  1  0
 16 26  1  0
 12 27  1  0
 17 28  1  0
 18 29  1  0
 10 30  1  0
 11 31  1  0
 24 31  2  0
 20 32  1  1
 25 32  2  0
 22 33  2  0
 23 33  1  0
  7 34  1  0
  8 34  1  0
 23 34  1  0
  9 35  1  0
 19 35  1  0
 22 35  1  0
 21 36  2  0
 24 37  1  0
 25 38  1  0
 26 39  2  0
 26 40  1  0
M  END
> <Source_Id>
D07562

> <Synonyms>
Alatrofloxacin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alatrofloxacin (INN)

> <Canonical_Smiles>
C[C@@H](N)C(=N[C@H](C)C(=N[C@H]1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F)O)O

> <MMDid>
35418

> <Molecular_Formula>
C26H25F3N6O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
6

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.1838536

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5 11  1  0
 10 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  1  0
 13 14  2  0
  9 15  2  0
 12 15  1  0
 12 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 14 19  1  0
 18 20  1  0
 19 20  2  0
  6 21  1  0
  7 21  1  0
 11 21  1  0
 16 22  1  0
  2 23  1  0
 15 23  1  0
M  END
> <Source_Id>
D07563

> <Synonyms>
Alizapride hydrochloride
 Plitican (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Alizapride hydrochloride

> <Canonical_Smiles>
Cl.COc1cc2nn[nH]c2cc1C(=NCC3CCCN3CC=C)O

> <MMDid>
35419

> <Molecular_Formula>
C16H22ClN5O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.14620271

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Na  0  3
  1  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  6  1  0
  2  7  1  0
  5  7  2  0
  1  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
M  CHG  2  10  -1  11   1
M  END
> <Source_Id>
D07564

> <Synonyms>
Allopurinol sodium
 Aloprim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Allopurinol sodium

> <Canonical_Smiles>
[Na+].[O-]c1ncnc2c[nH]nc12

> <MMDid>
35420

> <Molecular_Formula>
C5H3N4NaO

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.020456

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
  4 13  2  0
  5 14  2  0
 13 14  1  0
 10 15  2  0
 13 15  1  0
 14 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  2  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
D07566

> <Synonyms>
Aminaphtone
 Capillarema (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminaphtone

> <Canonical_Smiles>
Cc1c(O)c2ccccc2c(O)c1OC(=O)c3ccc(N)cc3

> <MMDid>
35421

> <Molecular_Formula>
C18H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.100109

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
D07568

> <Synonyms>
Aminomethylbenzoic acid
 p-Aminomethylbenzoic acid
 Gumbix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aminomethylbenzoic acid

> <Canonical_Smiles>
NCc1ccc(cc1)C(=O)O

> <MMDid>
35422

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 66 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 31 32  1  0
 32 33  1  0
 33 36  1  0
 34 37  1  0
 34 38  1  0
 35 39  1  1
 25 40  1  0
 26 40  1  0
 35 40  1  0
 33 41  1  1
 34 42  1  1
 36 42  2  0
 35 43  1  0
 37 43  1  0
 38 43  1  0
 36 44  1  0
 37 45  2  0
 39 46  2  0
 39 47  1  0
 38 48  1  1
 40 48  1  0
 49 51  2  0
 49 52  1  0
 50 53  2  0
 50 54  1  0
 51 55  1  0
 52 56  2  0
 53 57  1  0
 54 58  2  0
 59 60  1  0
 55 63  2  0
 56 63  1  0
 61 63  1  0
 57 64  2  0
 58 64  1  0
 62 64  1  0
 59 65  1  0
 61 65  1  0
 60 66  1  0
 62 66  1  0
M  END
> <Source_Id>
D07570

> <Synonyms>
Ampicillin benzathine
 Durapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ampicillin benzathine

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O.CC4(C)S[C@H]5[C@@H](N=C(O)[C@@H](N)c6ccccc6)C(=O)N5[C@@H]4C(=O)O.C(CNCc7ccccc7)NCc8ccccc8

> <MMDid>
35423

> <Molecular_Formula>
C48H58N8O8S2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
8

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.381904

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Cl  0  5
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  2 11  1  0
  7 11  2  0
  9 12  2  0
 10 12  1  0
  6 13  1  0
 12 14  1  0
 14 15  2  0
  9 16  1  0
 13 16  2  0
 13 17  1  0
 14 17  1  0
  8 18  2  0
 10 18  1  0
 11 18  1  0
M  CHG  2  18   1  19  -1
M  END
> <Source_Id>
D07571

> <Synonyms>
Amprolium hydrochloride
 Amprolium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amprolium hydrochloride

> <Canonical_Smiles>
Cl.[Cl-].CCCC1=NC=C(C[n+]2ccccc2C)C(=N)N1

> <MMDid>
35424

> <Molecular_Formula>
C14H20Cl2N4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.10650142

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
  2 14  1  0
  5 14  1  0
 11 14  1  0
  3 15  1  0
  4 15  1  0
 11 15  1  0
 13 16  2  0
 13 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D07572

> <Synonyms>
Amylocaine hydrochloride
 Dolodent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Amylocaine hydrochloride

> <Canonical_Smiles>
Cl.CCC(C)(CN(C)C)OC(=O)c1ccccc1

> <MMDid>
35425

> <Molecular_Formula>
C14H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.13390671

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  6  9  1  0
  3 10  1  0
  6 10  1  0
  5 11  2  0
  5 12  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  1
 15 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
M  END
> <Source_Id>
D07574

> <Synonyms>
Arginine aspartate
 Sargenor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Arginine aspartate

> <Canonical_Smiles>
N[C@H](CCCNC(=N)N)C(=O)O.N[C@H](CC(=O)O)C(=O)O

> <MMDid>
35426

> <Molecular_Formula>
C10H21N5O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.149185

$$$$

  SciTegic01210910592D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
 13 14  1  0
 15 16  2  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 14 20  1  1
 15 21  1  0
 16 22  1  0
 18 23  2  0
 17 24  1  1
 18 24  1  0
M  CHG  3   9  -1  10  -1  25   2
M  END
> <Source_Id>
D07575

> <Synonyms>
Ascorbic acid calcium salt
 Calcium Ascorbate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ascorbic acid calcium salt

> <Canonical_Smiles>
[Ca+2].OC[C@@H](O)[C@@H]1OC(=O)C(=C1O)O.OC[C@@H](O)[C@@H]2OC(=O)C(=C2[O-])[O-]

> <MMDid>
35427

> <Molecular_Formula>
C12H14CaO12

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.0111212

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
M  CHG  3  12  -1  25  -1  27   2
M  END
> <Source_Id>
D07579

> <Synonyms>
Aspirin calcium salt
 Notras (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspirin calcium salt

> <Canonical_Smiles>
[Ca+2].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-]

> <MMDid>
35428

> <Molecular_Formula>
C18H14CaO8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.0314612

$$$$

  SciTegic01210910592D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 19 23  1  0
M  END
> <Source_Id>
D07580

> <Synonyms>
Aspirin lysine salt
 Aspegic (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspirin lysine salt

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O

> <MMDid>
35429

> <Molecular_Formula>
C15H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.147788

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
M  CHG  3  12  -1  25  -1  27   2
M  END
> <Source_Id>
D07581

> <Synonyms>
Aspirin magnesium salt
 Mobidin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Aspirin magnesium salt

> <Canonical_Smiles>
[Mg+2].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-]

> <MMDid>
35430

> <Molecular_Formula>
C18H14MgO8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.973338

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  1
 10 12  1  0
  8 13  2  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  7 16  1  0
M  CHG  2  14  -1  17   1
M  END
> <Source_Id>
D07586

> <Synonyms>
Biotin sodium salt
 Medebiotin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Biotin sodium salt

> <Canonical_Smiles>
[Na+].OC1=N[C@@H]2CS[C@H](CCCCC(=O)[O-])[C@@H]2N1

> <MMDid>
35431

> <Molecular_Formula>
C10H15N2NaO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.070109

$$$$

  SciTegic01210910592D

 30 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Bi  0  1
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 K   0  3
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
M  CHG  8   8  -1  10  -1  12  -1  21  -1  23  -1  25  -1  27   3  28   1
M  CHG  2  29   1  30   1
M  END
> <Source_Id>
D07587

> <Synonyms>
Bismuth subcitrate
 Tripotassium dicitratobismuthate
 De-Nol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bismuth subcitrate

> <Canonical_Smiles>
[K+].[K+].[K+].[Bi+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
35432

> <Molecular_Formula>
C12H10BiK3O14

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
3

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.8785637

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  1 15  1  0
  9 16  1  0
 12 16  2  0
 11 17  2  0
 14 17  1  0
 11 18  1  0
 13 18  2  0
  7 19  1  0
  8 19  1  0
 13 20  1  0
 10 21  1  0
 12 22  1  0
 21 22  2  0
 17 23  1  0
 20 23  2  0
 16 24  1  0
 18 25  1  0
 20 26  1  0
 23 27  1  0
 24 27  2  0
  2 28  1  0
 14 28  1  0
 19 28  1  0
 15 29  2  0
 24 30  1  0
  3 31  1  0
 22 31  1  0
 15 32  1  0
 21 32  1  0
M  END
> <Source_Id>
D07588

> <Synonyms>
Brovanexine hydrochloride
 Broncimucil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Brovanexine hydrochloride

> <Canonical_Smiles>
Cl.COc1cc(ccc1OC(=O)C)C(=Nc2c(Br)cc(Br)cc2CN(C)C3CCCCC3)O

> <MMDid>
35433

> <Molecular_Formula>
C24H29Br2ClN2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.01826091

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 14 21  1  0
 15 21  1  0
 18 21  1  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 20 22  1  0
M  END
> <Source_Id>
D07589

> <Synonyms>
Budipine hydrochloride
 Parkinsan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Budipine hydrochloride

> <Canonical_Smiles>
Cl.CC(C)(C)N1CCC(CC1)(c2ccccc2)c3ccccc3

> <MMDid>
35434

> <Molecular_Formula>
C21H28ClN

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.19102671

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  5 10  1  0
  7 10  2  0
  8 11  1  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
 12 13  2  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
 12 15  1  0
  8 16  1  0
 14 16  1  0
 11 17  1  0
  9 18  1  0
 13 18  1  0
M  END
> <Source_Id>
D07590

> <Synonyms>
Bupranolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Bupranolol (INN)

> <Canonical_Smiles>
Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1

> <MMDid>
35435

> <Molecular_Formula>
C14H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.13390671

$$$$

  SciTegic01210910592D

 59 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  7  1  0
  8  4  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
  5 18  2  0
 12 18  1  0
  5 19  1  0
 13 19  2  0
  6 20  2  0
  9 20  1  0
  6 21  1  0
 13 21  1  0
 14 21  1  1
 10 22  1  1
 11 23  1  1
 15 24  2  0
 15 25  1  0
  8 26  1  0
 14 26  1  0
  1 27  1  0
  3 27  1  0
  4 27  1  0
 29 31  1  0
 30 32  2  0
 28 33  1  0
 29 33  2  0
 30 33  1  0
 31 34  2  0
 32 34  1  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
 40 42  1  0
 41 43  2  0
 39 44  1  0
 40 44  2  0
 41 44  1  0
 42 45  2  0
 43 45  1  0
 45 49  1  0
 46 49  1  0
 47 49  2  0
 48 49  2  0
 50 54  1  0
 51 54  1  0
 52 54  2  0
 53 54  2  0
 55 59  1  0
 56 59  1  0
 57 59  2  0
 58 59  2  0
M  CHG  2  25  -1  27   1
M  END
> <Source_Id>
D07592

> <Synonyms>
Ademetionine tosilate disulfate
 S-Adenosylmethionine disulfate ditosylate
 Gumbaral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ademetionine tosilate disulfate

> <Canonical_Smiles>
C[S+](CCC(N)C(=O)[O-])C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23.Cc4ccc(cc4)S(=O)(=O)O.Cc5ccc(cc5)S(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
35436

> <Molecular_Formula>
C29H42N6O19S5

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.110834

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
  4 17  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
  6 19  1  0
 12 19  1  0
 18 20  2  0
 13 21  1  0
 14 21  1  0
 15 22  1  0
 18 22  1  0
M  END
> <Source_Id>
D07594

> <Synonyms>
Butamirate (INN)
 Codimin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butamirate (INN)

> <Canonical_Smiles>
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1

> <MMDid>
35437

> <Molecular_Formula>
C18H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.214744

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 10 14  2  0
 11 14  1  0
  4 15  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
  6 17  1  0
 12 17  1  0
 16 18  2  0
 13 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D07597

> <Synonyms>
Butetamate (INN)
 Butethamate

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butetamate (INN)

> <Canonical_Smiles>
CCC(C(=O)OCCN(CC)CC)c1ccccc1

> <MMDid>
35438

> <Molecular_Formula>
C16H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.188529

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  3 14  1  0
 15 16  1  0
 10 17  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 19 21  2  0
 14 22  1  0
 15 22  1  0
 16 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07599

> <Synonyms>
Butopiprine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butopiprine (INN)

> <Canonical_Smiles>
CCCCOCCOC(=O)C(N1CCCCC1)c2ccccc2

> <MMDid>
35439

> <Molecular_Formula>
C19H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.214744

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  1 16  1  0
 14 16  1  0
 15 16  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 13 18  1  0
 10 19  2  0
 17 19  1  0
 11 20  2  0
 18 20  1  0
 14 21  1  0
 19 21  1  0
 20 21  1  0
  2 22  1  0
  3 22  1  0
 15 22  1  0
M  END
> <Source_Id>
D07601

> <Synonyms>
Butriptyline (INN)
 Evadyne (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Butriptyline (INN)

> <Canonical_Smiles>
CC(CC1c2ccccc2CCc3ccccc13)CN(C)C

> <MMDid>
35440

> <Molecular_Formula>
C21H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.214349

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  4  9  2  0
  6  9  1  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  2 11  1  0
  6 11  1  0
  8 11  1  0
  3 12  1  0
  7 12  1  0
  8 12  1  0
  7 13  2  0
  8 14  2  0
 15 17  1  0
 16 18  1  0
 15 20  1  0
 16 20  1  0
 19 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 20 27  1  0
M  END
> <Source_Id>
D07603

> <Synonyms>
Caffeine citrate (USP)
 Cafcit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caffeine citrate (USP)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(C)c2C1=O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
35441

> <Molecular_Formula>
C14H18N4O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.107381

$$$$

  SciTegic01210910592D

 52 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Br  0  5
    0.0000    0.0000    0.0000 Ca  0  2
    0.0000    0.0000    0.0000 Ca  0  2
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 27  1  0
 28 26  1  1
 28 29  1  0
 29 30  1  0
 31 32  1  0
 30 33  1  0
 27 34  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 32 43  1  1
 33 44  1  1
 35 45  2  0
 35 46  1  0
 28 47  1  0
 36 47  1  0
 34 48  1  1
 36 48  1  1
M  CHG  6  22  -1  46  -1  49  -1  50  -1  51   2  52   2
M  END
> <Source_Id>
D07604

> <Synonyms>
Calcium Bromolactobionate
 Nervolta (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium Bromolactobionate

> <Canonical_Smiles>
[Ca+2].[Ca+2].[Br-].[Br-].OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C(=O)[O-
]

> <MMDid>
35442

> <Molecular_Formula>
C24H42Br2Ca2O24

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
2

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
951.9684676

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  2
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  1
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  1
 12 15  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  CHG  3   7  -1   9  -1  19   2
M  END
> <Source_Id>
D07605

> <Synonyms>
Calcium pidolate
 Ibercal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Calcium pidolate

> <Canonical_Smiles>
[Ca+2].OC(=O)[C@H]1CCC(=N1)O.[O-]C(=O)[C@H]2CCC(=N2)[O-]

> <MMDid>
35443

> <Molecular_Formula>
C10H12CaN2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.0321292

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 12 17  1  0
 11 18  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 20 23  1  0
  1 24  1  0
  2 24  1  0
 17 24  1  0
 17 25  2  0
 18 26  2  0
 19 27  2  0
 12 28  1  0
 18 28  1  0
 16 29  1  0
 19 29  1  0
M  END
> <Source_Id>
D07606

> <Synonyms>
Camostat (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Camostat (INN)

> <Canonical_Smiles>
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1

> <MMDid>
35444

> <Molecular_Formula>
C20H22N4O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.159021

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 15  2  0
 14 15  1  0
  8 16  1  0
  9 17  2  0
 14 18  1  0
 16 18  2  0
 17 18  1  0
 10 19  1  0
 12 19  1  0
 15 20  1  0
 16 20  1  0
 13 21  1  0
 11 22  1  0
 17 22  1  0
M  END
> <Source_Id>
D07608

> <Synonyms>
Carazolol (INN)
 Conducton (TN)
 Suacron [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carazolol (INN)

> <Canonical_Smiles>
CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12

> <MMDid>
35445

> <Molecular_Formula>
C18H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.168128

$$$$

  SciTegic01210910592D

 25 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 20 22  1  0
 21 23  2  0
  7 24  1  0
 21 24  1  0
M  CHG  2  22   1  25  -1
M  END
> <Source_Id>
D07609

> <Synonyms>
Carbaethopendecine bromide
 Septonex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbaethopendecine bromide

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C

> <MMDid>
35446

> <Molecular_Formula>
C21H44BrNO2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.2555416

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  5 14  1  0
  7 14  1  0
M  CHG  2  12  -1  15   1
M  END
> <Source_Id>
D07612

> <Synonyms>
o-Carbamoylphenoxyacetic acid sodium salt
 Sodium salamidacetate
 Clinit-n (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
o-Carbamoylphenoxyacetic acid sodium salt

> <Canonical_Smiles>
[Na+].OC(=N)c1ccccc1OCC(=O)[O-]

> <MMDid>
35447

> <Molecular_Formula>
C9H8NNaO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.035104

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  9 10  1  0
  8 11  2  0
 10 11  1  0
  1 13  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
D07613

> <Synonyms>
Carbaryl (BAN)
 Carbaril
 Flea and tick powder (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbaryl (BAN)

> <Canonical_Smiles>
CN=C(O)Oc1cccc2ccccc12

> <MMDid>
35448

> <Molecular_Formula>
C12H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.078979

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
  9 15  1  0
 11 16  1  1
  1 17  1  0
  2 17  1  0
 11 17  1  0
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 16 25  1  0
 14 26  1  1
 17 26  1  0
M  END
> <Source_Id>
D07614

> <Synonyms>
Carbenicillin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbenicillin (INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
35449

> <Molecular_Formula>
C17H18N2O6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.088559

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
 16 17  1  0
 18 20  2  0
 21 19  1  1
 20 21  1  0
 18 22  1  0
 23 10  1  1
 11 24  1  0
  8 25  1  0
  9 26  1  0
 27 22  1  1
  1 29  1  0
  2 29  1  0
 23 29  1  0
 24 29  1  0
 30  3  1  1
 14 30  1  0
 16 30  1  0
 21 30  1  0
 31  4  1  1
 15 31  1  0
 19 31  1  0
 28 31  1  0
 32  5  1  1
 12 32  1  0
 23 32  1  0
 27 32  1  0
 33  6  1  1
 17 33  1  0
 20 33  1  0
 34  7  1  1
 13 34  1  0
 27 34  1  0
 33 34  1  0
 22 35  2  0
 25 36  2  0
 25 37  1  0
 26 38  2  0
 28 39  2  0
 28 40  1  0
 24 41  1  1
 26 41  1  0
M  END
> <Source_Id>
D07615

> <Synonyms>
Carbenoxolone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbenoxolone (INN)

> <Canonical_Smiles>
CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)OC(=O)CCC(=O)O

> <MMDid>
35450

> <Molecular_Formula>
C34H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.355655

$$$$

  SciTegic01210910592D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  1 11  1  0
  2 11  1  0
M  CHG  2   8  -1  12   1
M  END
> <Source_Id>
D07618

> <Synonyms>
Carbocisteine sodium salt
 Mucopront (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbocisteine sodium salt

> <Canonical_Smiles>
[Na+].N[C@H](CSCC(=O)[O-])C(=O)O

> <MMDid>
35451

> <Molecular_Formula>
C5H8NNaO4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.007175

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  1  0
  4 14  1  0
  8 15  1  0
 12 15  2  0
  9 16  1  0
 14 16  1  0
 10 17  1  0
 14 17  2  0
 12 18  1  0
 16 18  2  0
 13 19  1  0
 17 20  1  0
  5 21  1  0
  6 21  1  0
 11 21  1  0
 19 22  2  0
 20 23  2  0
  7 24  1  0
 19 24  1  0
 13 25  1  0
 15 25  1  0
 18 26  1  0
 20 26  1  0
M  END
> <Source_Id>
D07619

> <Synonyms>
Carbocromen (INN)
 Chromonar

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carbocromen (INN)

> <Canonical_Smiles>
CCOC(=O)COc1ccc2C(=C(CCN(CC)CC)C(=O)Oc2c1)C

> <MMDid>
35452

> <Molecular_Formula>
C20H27NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.188924

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  9 14  1  0
 11 14  2  0
  7 15  2  0
  8 15  1  0
 10 16  1  0
 13 16  2  0
 14 16  1  0
 12 17  2  0
 13 17  1  0
 15 18  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  1
 18 25  1  0
  1 26  1  0
  2 26  1  0
 20 26  1  0
 19 27  1  1
 21 27  2  0
 20 28  1  0
 22 28  1  0
 23 28  1  0
 21 29  1  0
 22 30  2  0
 24 31  2  0
 24 32  1  0
 25 33  2  0
 17 34  1  0
 25 34  1  0
 23 35  1  1
 26 35  1  0
M  END
> <Source_Id>
D07621

> <Synonyms>
Carindacillin (INN)
 Carbenicillin indanyl

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carindacillin (INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
35453

> <Molecular_Formula>
C26H26N2O6S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.151159

$$$$

  SciTegic01210910592D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Source_Id>
D07622

> <Synonyms>
Carmellose (JP15/INN)
 Intrasite gel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carmellose (JP15/INN)

> <Canonical_Smiles>
CC(=O)O.OCC(O)C(O)C(O)C(O)C=O

> <MMDid>
35454

> <Molecular_Formula>
C8H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.08452

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
 13 14  1  0
  8 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 15 21  1  0
 16 22  1  0
  9 23  2  0
 13 23  1  0
 10 24  2  0
 14 24  1  0
 11 25  2  0
 23 25  1  0
 12 26  2  0
 24 26  1  0
 15 28  1  0
 16 28  1  0
 27 28  1  0
 27 29  2  0
 17 30  1  0
 21 30  1  0
 22 30  1  0
 18 31  1  0
 19 31  1  0
 28 31  1  0
 20 32  1  0
 25 32  1  0
 26 32  1  0
 27 33  1  0
M  END
> <Source_Id>
D07623

> <Synonyms>
Carpipramine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carpipramine (INN)

> <Canonical_Smiles>
OC(=N)C1(CCN(CCCN2c3ccccc3CCc4ccccc24)CC1)N5CCCCC5

> <MMDid>
35455

> <Molecular_Formula>
C28H38N4O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.304561

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  5 13  1  0
 12 13  2  0
  6 14  2  0
 12 14  1  0
  8 15  1  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
  9 17  1  0
 16 17  1  0
 13 18  1  0
 15 18  2  0
 11 19  1  0
 15 20  1  0
 10 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D07624

> <Synonyms>
Carteolol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carteolol (INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cccc2N=C(O)CCc12

> <MMDid>
35456

> <Molecular_Formula>
C16H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.178693

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  1  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  2  0
  4 15  1  0
 11 15  1  0
  8 16  1  1
  9 16  2  0
  7 17  2  0
  5 18  1  0
 10 18  1  0
  6 19  2  0
  6 20  1  0
  9 21  1  0
 10 22  2  0
 12 23  1  0
  1 27  1  0
 12 27  1  0
  2 28  1  0
 17 28  1  0
  3 29  1  0
 11 29  1  0
 18 30  1  0
 24 30  1  0
 25 30  2  0
 26 30  2  0
M  END
> <Source_Id>
D07625

> <Synonyms>
Carumonam (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Carumonam (INN)

> <Canonical_Smiles>
OC(=O)CO\N=C(/C(=N[C@@H]1[C@H](COC(=N)O)N(C1=O)S(=O)(=O)O)O)\C2=CSC(=N)N2

> <MMDid>
35457

> <Molecular_Formula>
C12H14N6O10S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.021286

$$$$

  SciTegic01210910592D

 77 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  2  0
 18 20  1  0
 21 22  1  0
 19 23  1  0
  2 28  1  0
  5 28  1  0
 24 28  1  0
  3 29  1  0
 12 29  1  0
 24 29  1  0
 30  4  1  1
 14 31  2  0
 15 31  1  0
 16 32  2  0
 17 32  1  0
 25 33  1  0
 27 33  1  0
 26 34  1  0
 35 25  1  1
 18 36  1  0
 19 37  1  0
 26 38  1  0
 13 39  1  0
 30 40  1  0
 36 41  1  0
 37 43  1  0
 31 44  1  0
 42 45  1  0
 44 45  1  0
 38 46  1  0
 34 47  1  0
 35 48  1  0
 42 49  1  0
 43 50  1  1
 40 51  1  0
 41 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 46 55  1  1
 34 56  1  1
 39 56  2  0
 40 57  1  0
 47 57  2  0
 41 58  1  1
 49 58  2  0
 42 59  1  0
 48 59  2  0
 46 60  1  0
 50 60  2  0
 23 61  1  0
 43 61  1  0
 52 61  1  0
 27 62  1  0
 35 62  1  0
 51 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  1
 36 66  1  1
 37 67  1  1
 38 68  1  1
 39 69  1  0
 44 70  1  1
 45 71  1  1
 47 72  1  0
 48 73  1  0
 49 74  1  0
 50 75  1  0
 51 76  2  0
 52 77  2  0
M  END
> <Source_Id>
D07626

> <Synonyms>
Caspofungin (INN)
 Cancidas (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Caspofungin (INN)

> <Canonical_Smiles>
CCC(C)CC(C)CCCCCCCCC(=N[C@@H]1C[C@H](O)[C@@H](NCCN)N=C(O)[C@H]2[C@H](O)CCN2C(=O)[C@H](N=C(O)C(N=C(O)[C@H]3C[C@H](O)CN3C(=O)C(N=C1O)[C@H](C)O)[C@@H](O)[C@H](O)c4ccc(O)cc4)[C@@H](O)CCN)O

> <MMDid>
35458

> <Molecular_Formula>
C52H88N10O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
10

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.643065

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  1  1  1
  5  8  2  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  1
M  END
> <Source_Id>
D07627

> <Synonyms>
Cathine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cathine (INN)

> <Canonical_Smiles>
C[C@@H](N)[C@H](O)c1ccccc1

> <MMDid>
35459

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  1  1  1
  5  8  2  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  1
M  END
> <Source_Id>
D07628

> <Synonyms>
Cathine hydrochloride
 d-Norpseudoephedrine hydrochloride
 Antiadipositum X-112(TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cathine hydrochloride

> <Canonical_Smiles>
Cl.C[C@@H](N)[C@H](O)c1ccccc1

> <MMDid>
35460

> <Molecular_Formula>
C9H14ClNO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.07639171

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  6  1  0
  4  7  1  0
  5  7  1  0
  2  8  1  0
  7 10  2  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
  3 14  3  0
  8 15  2  0
  9 15  1  1
 10 16  1  0
 11 16  1  0
 12 16  1  0
  6 17  2  0
  8 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
  4 22  1  0
  6 22  1  0
  5 23  1  0
 12 23  1  1
M  END
> <Source_Id>
D07629

> <Synonyms>
Cefacetrile (INN)
 Cephacetrile
 Vetrimast [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefacetrile (INN)

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)CC#N)C2=O)C(=O)O

> <MMDid>
35461

> <Molecular_Formula>
C13H13N3O6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.052508

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  7  2  0
  3 11  2  0
  4 11  1  0
  9 12  1  0
 10 12  1  0
  2 13  2  0
  8 13  1  0
  8 14  1  0
 12 16  2  0
 11 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 14 22  2  0
 15 22  1  1
  5 23  2  0
  6 23  1  0
  9 23  1  0
 16 24  1  0
 18 24  1  0
 19 24  1  0
 14 25  1  0
 17 26  1  0
 18 27  2  0
 20 28  2  0
 20 29  1  0
  7 30  1  0
 13 30  1  0
 10 31  1  0
 19 31  1  1
M  CHG  2  23   1  29  -1
M  END
> <Source_Id>
D07634

> <Synonyms>
Cefalonium (BAN)
 Cepravin dry cow (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefalonium (BAN)

> <Canonical_Smiles>
OC(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)C(=N)O)Cc4cccs4

> <MMDid>
35462

> <Molecular_Formula>
C20H18N4O5S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.071863

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  1  8  1  0
  6  9  1  0
  7  9  1  0
  3 10  2  0
  5 10  1  0
  5 11  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 11 17  2  0
 12 17  1  1
 13 18  1  0
 14 18  1  0
 15 18  1  0
  8 19  2  0
 11 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  6 24  1  0
  8 24  1  0
  4 25  1  0
 10 25  1  0
  7 26  1  0
 15 26  1  1
M  END
> <Source_Id>
D07635

> <Synonyms>
Cefalotin (BAN)
 Cephalothin
 Cefalotina fabra (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefalotin (BAN)

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)Cc3cccs3)C2=O)C(=O)O

> <MMDid>
35463

> <Molecular_Formula>
C16H16N2O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.04498

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  9  1  0
  6 10  1  0
  7 10  1  0
  2 11  2  0
  3 11  1  0
  8 12  1  0
 10 14  2  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
  4 18  2  0
  5 18  1  0
 12 19  2  0
 13 19  1  1
 14 20  1  0
 15 20  1  0
 16 20  1  0
  9 21  2  0
 12 22  1  0
 15 23  2  0
 17 24  2  0
 17 25  1  0
  6 26  1  0
  9 26  1  0
  8 27  1  0
 11 27  1  0
  7 28  1  0
 16 28  1  1
M  END
> <Source_Id>
D07636

> <Synonyms>
Cefapirin (BAN)
 Cephapirin
 Metricure (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefapirin (BAN)

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)CSc3ccncc3)C2=O)C(=O)O

> <MMDid>
35464

> <Molecular_Formula>
C17H17N3O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.055879

$$$$

  SciTegic01210910592D

 74 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  1  0
  3  5  2  0
  1  9  1  0
  6 10  1  0
  7 10  1  0
  2 11  2  0
  3 11  1  0
  8 12  1  0
 10 14  2  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
  4 18  2  0
  5 18  1  0
 12 19  2  0
 13 19  1  1
 14 20  1  0
 15 20  1  0
 16 20  1  0
  9 21  2  0
 12 22  1  0
 15 23  2  0
 17 24  2  0
 17 25  1  0
  6 26  1  0
  9 26  1  0
  8 27  1  0
 11 27  1  0
  7 28  1  0
 16 28  1  1
 30 32  1  0
 31 33  2  0
 29 37  1  0
 34 38  1  0
 35 38  1  0
 30 39  2  0
 31 39  1  0
 36 40  1  0
 38 42  2  0
 41 43  1  0
 41 44  1  0
 42 45  1  0
 32 46  2  0
 33 46  1  0
 40 47  2  0
 41 47  1  1
 42 48  1  0
 43 48  1  0
 44 48  1  0
 37 49  2  0
 40 50  1  0
 43 51  2  0
 45 52  2  0
 45 53  1  0
 34 54  1  0
 37 54  1  0
 36 55  1  0
 39 55  1  0
 35 56  1  0
 44 56  1  1
 57 59  2  0
 57 60  1  0
 58 61  2  0
 58 62  1  0
 59 63  1  0
 60 64  2  0
 61 65  1  0
 62 66  2  0
 67 68  1  0
 63 71  2  0
 64 71  1  0
 69 71  1  0
 65 72  2  0
 66 72  1  0
 70 72  1  0
 67 73  1  0
 69 73  1  0
 68 74  1  0
 70 74  1  0
M  END
> <Source_Id>
D07637

> <Synonyms>
Cephapirin benzathine (USP)
 Cefapirin benzathine
 Cefa-Dri (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cephapirin benzathine (USP)

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)CSc3ccncc3)C2=O)C(=O)O.CC(=O)OCC4=C(N5[C@@H](SC4)[C@@H](N=C(O)CSc6ccncc6)C5=O)C(=O)O.C(CNCc7ccccc7)NCc8ccccc8

> <MMDid>
35465

> <Molecular_Formula>
C50H54N8O12S4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
8

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1086.274406

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  7  1  0
  5  7  1  0
  3  8  2  0
  6  9  2  0
  8  9  1  0
  7 11  2  0
  8 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 18  2  0
 17 19  2  0
  9 20  1  0
 16 20  1  0
 10 21  1  1
 12 21  2  0
 11 22  1  0
 13 22  1  0
 14 22  1  0
 12 23  1  0
 13 24  2  0
 15 25  2  0
 15 26  1  0
 17 27  1  0
  4 28  1  0
 17 28  1  0
  5 29  1  0
 14 29  1  1
  6 30  1  0
 16 30  1  0
M  END
> <Source_Id>
D07638

> <Synonyms>
Cefcapene (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefcapene (INN)

> <Canonical_Smiles>
CC\C=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=N)O)O)\C3=CSC(=N)N3

> <MMDid>
35466

> <Molecular_Formula>
C17H19N5O6S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.077677

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  1  8  1  0
  3  9  1  0
  5  9  1  0
  6 10  2  0
  4 11  1  0
  8 11  1  0
 10 12  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 19 20  2  0
  7 21  2  0
  8 21  1  0
 10 22  1  0
 19 22  1  0
 13 23  1  1
 15 23  2  0
 12 24  2  0
 14 25  1  0
 16 25  1  0
 17 25  1  0
 15 26  1  0
 16 27  2  0
 18 28  2  0
 18 29  1  0
  2 30  1  0
 24 30  1  0
  5 31  1  0
 17 31  1  1
  6 32  1  0
 19 32  1  0
  7 33  1  0
 11 33  1  0
M  END
> <Source_Id>
D07639

> <Synonyms>
Cefditoren (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefditoren (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)\C=C/C3SC=NC3C)O)\C4=CSC(=N)N4

> <MMDid>
35467

> <Molecular_Formula>
C19H20N6O5S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.065732

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  6  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  7  9  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  7 18  1  0
 16 18  1  0
 10 19  1  1
 12 19  2  0
  9 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
  8 22  2  0
  8 23  1  0
 12 24  1  0
 13 25  2  0
 15 26  2  0
 15 27  1  0
  3 28  1  0
 20 28  1  0
  4 29  1  0
 14 29  1  1
  5 30  1  0
 16 30  1  0
M  END
> <Source_Id>
D07640

> <Synonyms>
Cefixime trihydrate
 Oroken (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefixime trihydrate

> <Canonical_Smiles>
O.O.O.OC(=O)CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C=C)O)\C3=CSC(=N)N3

> <MMDid>
35468

> <Molecular_Formula>
C16H21N5O10S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.072987

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  2  0
  7 18  1  0
 15 18  1  0
  9 19  1  1
 11 19  2  0
 16 20  2  0
  8 21  2  0
 20 22  1  0
 22 23  2  0
  1 24  1  0
 16 24  1  0
 23 24  1  0
 10 25  1  0
 12 25  1  0
 13 25  1  0
 11 26  1  0
 12 27  2  0
 14 28  2  0
 14 29  1  0
  2 30  1  0
 21 30  1  0
  3 31  1  0
 13 31  1  1
  5 32  1  0
 15 32  1  0
  4 33  1  0
 16 33  1  0
M  END
> <Source_Id>
D07641

> <Synonyms>
Cefmenoxime (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefmenoxime (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)O)\C4=CSC(=N)N4

> <MMDid>
35469

> <Molecular_Formula>
C16H17N9O5S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.051479

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
 10 12  1  0
 13 16  1  0
 14 16  1  0
  8 17  1  1
  9 18  2  0
 16 18  1  1
 15 19  2  0
 19 20  1  0
 20 21  2  0
  1 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 13 23  1  0
 14 23  1  0
  9 24  1  0
 11 25  2  0
 11 26  1  0
 12 27  2  0
 12 28  1  0
 13 29  2  0
  2 30  1  0
 16 30  1  0
  5 31  1  0
  6 31  1  0
  3 32  1  0
 14 32  1  1
  4 33  1  0
 15 33  1  0
M  END
> <Source_Id>
D07642

> <Synonyms>
Cefminox (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefminox (INN)

> <Canonical_Smiles>
CO[C@]1(N=C(O)CSC[C@H](N)C(=O)O)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
35470

> <Molecular_Formula>
C16H21N7O7S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.066461

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  3 10  1  0
  7 10  2  0
  3 11  1  0
  9 12  1  0
  8 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 19 21  2  0
  7 22  1  0
 20 22  2  0
  9 23  1  0
 19 23  1  0
 13 24  1  1
 15 24  2  0
 12 25  2  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 11 27  2  0
 11 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  2 33  1  0
 25 33  1  0
  4 34  1  0
 17 34  1  1
  6 35  1  0
 19 35  1  0
  5 36  1  0
 20 36  1  0
 10 37  1  0
 20 37  1  0
M  END
> <Source_Id>
D07643

> <Synonyms>
Cefodizime (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefodizime (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)O)\C4=CSC(=N)N4

> <MMDid>
35471

> <Molecular_Formula>
C20H20N6O7S4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.027633

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 18 34  1  0
  8 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  2  0
M  END
> <Source_Id>
D07644

> <Synonyms>
Cefonicid (INN)
 Monocef (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefonicid (INN)

> <Canonical_Smiles>
O[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)O)c4ccccc4

> <MMDid>
35472

> <Molecular_Formula>
C18H18N6O8S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.034827

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  4 12  2  0
  5 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
 12 15  1  0
 13 17  2  0
 15 18  1  0
 16 19  1  0
 20 21  1  0
 16 22  1  0
 17 23  1  0
 16 26  1  1
 18 26  2  0
 15 27  1  1
 24 27  2  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 25 31  1  0
 30 31  1  0
  3 32  1  0
  8 32  1  0
 20 32  1  0
  9 33  1  0
 21 33  1  0
 24 33  1  0
 17 34  1  0
 19 34  1  0
 22 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  2  0
 20 38  2  0
 21 39  2  0
 23 40  2  0
 23 41  1  0
 24 42  1  0
 10 43  1  0
 22 43  1  1
 11 44  1  0
 25 44  1  0
M  END
> <Source_Id>
D07645

> <Synonyms>
Cefoperazone (INN)
 Cefobid (TN)
 Peracef [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefoperazone (INN)

> <Canonical_Smiles>
CCN1CCN(C(=N[C@H](C(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)c5ccc(O)cc5)O)C(=O)C1=O

> <MMDid>
35473

> <Molecular_Formula>
C25H27N9O8S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.142403

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
 10 12  1  0
  9 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 11 20  2  0
 19 21  2  0
 10 22  1  0
 19 22  1  0
 13 23  1  1
 15 23  2  0
 12 24  2  0
  3 25  1  0
  6 25  1  0
  4 26  1  0
 11 26  1  0
 25 26  1  0
 14 27  1  0
 16 27  1  0
 17 27  1  0
  5 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  1 33  1  0
 24 33  1  0
  7 34  1  0
 17 34  1  1
  8 35  1  0
 19 35  1  0
M  END
> <Source_Id>
D07646

> <Synonyms>
Cefoselis (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefoselis (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=N)N3CCO)O)\C4=CSC(=N)N4

> <MMDid>
35474

> <Molecular_Formula>
C19H22N8O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.110374

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  8 18  1  0
 16 18  1  0
 10 19  1  1
 12 19  2  0
  9 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
  6 22  2  0
 12 23  1  0
 13 24  2  0
 15 25  2  0
 15 26  1  0
  2 27  1  0
 20 27  1  0
  3 28  1  0
  6 28  1  0
  4 29  1  0
 14 29  1  1
  5 30  1  0
 16 30  1  0
M  END
> <Source_Id>
D07647

> <Synonyms>
Cefotaxime (INN)
 Cefotaxim Hikma (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotaxime (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)O)\C3=CSC(=N)N3

> <MMDid>
35475

> <Molecular_Formula>
C16H17N5O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.056942

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  6  9  1  0
  7  9  1  0
  5 10  1  0
  8 10  2  0
  5 11  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 17 19  2  0
 10 20  1  0
 17 20  1  0
 11 21  2  0
 12 21  1  1
 18 22  2  0
 22 23  1  0
 23 24  2  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
  4 26  1  0
 18 26  1  0
 24 26  1  0
 13 27  1  0
 14 27  1  0
 15 27  1  0
 11 28  1  0
 14 29  2  0
 16 30  2  0
 16 31  1  0
  6 32  1  0
 15 32  1  1
  8 33  1  0
 17 33  1  0
  7 34  1  0
 18 34  1  0
M  END
> <Source_Id>
D07648

> <Synonyms>
Cefotiam (INN)
 Aspil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefotiam (INN)

> <Canonical_Smiles>
CN(C)CCn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)CC4=CSC(=N)N4)C3=O)C(=O)O

> <MMDid>
35476

> <Molecular_Formula>
C18H23N9O4S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.103514

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4 11  1  0
  5 11  1  0
  8 12  1  0
  9 12  1  0
 10 13  2  0
  6 14  1  0
 11 14  2  0
 13 15  1  0
 12 17  2  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 22 23  2  0
 13 24  1  0
 22 24  1  0
 16 25  1  1
 18 25  2  0
 15 26  2  0
  7 27  2  0
  8 27  1  0
 14 27  1  0
 17 28  1  0
 19 28  1  0
 20 28  1  0
 18 29  1  0
 19 30  2  0
 21 31  2  0
 21 32  1  0
  1 33  1  0
 26 33  1  0
  9 34  1  0
 20 34  1  1
 10 35  1  0
 22 35  1  0
M  CHG  2  27   1  32  -1
M  END
> <Source_Id>
D07649

> <Synonyms>
Cefpirome (INN)
 Cefir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpirome (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)O)\C5=CSC(=N)N5

> <MMDid>
35477

> <Molecular_Formula>
C22H22N6O5S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.109311

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  2  0
  7 17  1  0
 15 17  1  0
  9 18  1  1
 11 18  2  0
  8 19  2  0
 10 20  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 12 22  2  0
 14 23  2  0
 14 24  1  0
  1 25  1  0
  3 25  1  0
  2 26  1  0
 19 26  1  0
  4 27  1  0
 13 27  1  1
  5 28  1  0
 15 28  1  0
M  END
> <Source_Id>
D07650

> <Synonyms>
Cefpodoxime (INN)
 Epoxim (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefpodoxime (INN)

> <Canonical_Smiles>
COCC1=C(N2[C@@H](SC1)[C@@H](N=C(O)\C(=N/OC)\C3=CSC(=N)N3)C2=O)C(=O)O

> <MMDid>
35478

> <Molecular_Formula>
C15H17N5O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.062027

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  3 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  9 12  1  0
 10 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 12 19  1  1
 13 20  1  1
 15 20  2  0
 14 21  1  0
 16 21  1  0
 17 21  1  0
 11 22  1  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  8 27  1  0
 17 27  1  1
M  END
> <Source_Id>
D07651

> <Synonyms>
Cefprozil (INN)
 Cefprozil (TN)
 Cefzil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefprozil (INN)

> <Canonical_Smiles>
C\C=C\C1=C(N2[C@@H](SC1)[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
35479

> <Molecular_Formula>
C18H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.104543

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5 12  1  0
  6 12  1  0
  9 13  1  0
 10 13  1  0
 11 14  2  0
  7 15  1  0
 12 15  2  0
 14 16  1  0
 13 18  2  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 23 24  2  0
 14 25  1  0
 23 25  1  0
 17 26  1  1
 19 26  2  0
 16 27  2  0
  8 28  2  0
  9 28  1  0
 15 28  1  0
 18 29  1  0
 20 29  1  0
 21 29  1  0
 19 30  1  0
 20 31  2  0
 22 32  2  0
 22 33  1  0
  1 34  1  0
 27 34  1  0
 10 35  1  0
 21 35  1  1
 11 36  1  0
 23 36  1  0
M  CHG  2  28   1  33  -1
M  END
> <Source_Id>
D07652

> <Synonyms>
Cefquinome (INN)
 Cobactan [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefquinome (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCCc34)O)\C5=CSC(=N)N5

> <MMDid>
35480

> <Molecular_Formula>
C23H24N6O5S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.124961

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
 14 16  2  0
 17 12  1  1
 13 18  1  0
 17 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  2  0
 15 24  1  1
 19 24  2  0
  8 25  2  0
  9 25  1  0
 10 25  1  0
 16 26  1  0
 20 26  1  0
 21 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  2  0
 22 30  2  0
 22 31  1  0
 11 35  1  0
 21 35  1  1
 17 36  1  0
 32 36  2  0
 33 36  1  0
 34 36  2  0
M  CHG  2  25   1  33  -1
M  END
> <Source_Id>
D07653

> <Synonyms>
Cefsulodin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefsulodin (INN)

> <Canonical_Smiles>
OC(=N)c1cc[n+](CC2=C(N3[C@@H](SC2)[C@@H](N=C(O)[C@H](c4ccccc4)S(=O)(=O)[O-])C3=O)C(=O)O)cc1

> <MMDid>
35481

> <Molecular_Formula>
C22H20N4O8S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.072258

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 11  1  0
  9 11  1  0
 10 12  2  0
 12 13  1  0
 11 15  2  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  1 22  1  0
  2 22  1  0
 20 22  1  0
 21 23  2  0
 12 24  1  0
 21 24  1  0
 14 25  1  1
 16 25  2  0
 13 26  2  0
  6 27  2  0
  7 27  1  0
  8 27  1  0
 15 28  1  0
 17 28  1  0
 18 28  1  0
 16 29  1  0
 17 30  2  0
 19 31  2  0
 19 32  1  0
 20 33  2  0
 20 34  1  0
 22 35  1  0
 26 35  1  0
  9 36  1  0
 18 36  1  1
 10 37  1  0
 21 37  1  0
M  CHG  2  27   1  34  -1
M  END
> <Source_Id>
D07654

> <Synonyms>
Ceftazidime (INN)
 Ceftazidime (TN)
 Ceptaz (TN)
 Fortaz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftazidime (INN)

> <Canonical_Smiles>
CC(C)(O\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)O)\C4=CSC(=N)N4)C(=O)[O-]

> <MMDid>
35482

> <Molecular_Formula>
C22H22N6O7S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.099141

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  8 18  1  0
 16 18  1  0
 10 19  1  1
 12 19  2  0
  6 20  1  0
  6 21  2  0
  9 22  2  0
 20 23  2  0
  3 24  1  0
 21 24  1  0
 23 24  1  0
 11 25  1  0
 13 25  1  0
 14 25  1  0
 12 26  1  0
 13 27  2  0
 15 28  2  0
 15 29  1  0
  2 30  1  0
 22 30  1  0
  4 31  1  0
 14 31  1  1
  5 32  1  0
 16 32  1  0
M  END
> <Source_Id>
D07655

> <Synonyms>
Cefteram (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cefteram (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)Cn3nnc(C)n3)O)\C4=CSC(=N)N4

> <MMDid>
35483

> <Molecular_Formula>
C16H17N9O5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.079408

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  6  1  0
  3  6  1  0
  1  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  4 14  2  0
  5 15  2  0
  7 16  2  0
  8 16  1  1
 13 17  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
  1 20  1  0
  4 20  1  0
 19 20  1  0
  9 21  1  0
 10 21  1  0
 11 21  1  0
  7 22  1  0
 10 23  2  0
 12 24  2  0
 12 25  1  0
  2 26  1  0
 11 26  1  1
  3 27  1  0
 13 27  1  0
  5 28  1  0
 13 28  1  0
M  END
> <Source_Id>
D07656

> <Synonyms>
Ceftezole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftezole (INN)

> <Canonical_Smiles>
OC(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nncs3)Cn4cnnn4

> <MMDid>
35484

> <Molecular_Formula>
C13H12N8O4S3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.014365

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  5  8  1  0
  6  8  1  0
  7  9  2  0
  3 10  2  0
  9 11  1  0
  8 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 10 18  1  0
 19 20  2  0
  9 21  1  0
 19 21  1  0
 12 22  1  1
 14 22  2  0
 11 23  2  0
 13 24  1  0
 15 24  1  0
 16 24  1  0
 14 25  1  0
 15 26  2  0
 17 27  2  0
 17 28  1  0
 18 29  2  0
  1 30  1  0
 23 30  1  0
  4 31  1  0
 10 31  1  0
  5 32  1  0
 16 32  1  1
  6 33  1  0
 18 33  1  0
  7 34  1  0
 19 34  1  0
M  END
> <Source_Id>
D07657

> <Synonyms>
Ceftiofur (INN)
 Naxcel [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftiofur (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)O)\C4=CSC(=N)N4

> <MMDid>
35485

> <Molecular_Formula>
C19H17N5O7S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.029013

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  2  0
  2  6  2  0
  5  7  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
  8 16  1  1
  9 16  2  0
  7 17  2  0
  6 18  1  0
 10 18  1  0
 11 18  1  0
  9 19  1  0
 10 20  2  0
 12 21  2  0
 12 22  1  0
  1 23  1  0
 17 23  1  0
  3 24  1  0
 11 24  1  1
  4 25  1  0
 13 25  1  0
M  END
> <Source_Id>
D07658

> <Synonyms>
Ceftizoxime (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftizoxime (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)O)\C3=CSC(=N)N3

> <MMDid>
35486

> <Molecular_Formula>
C13H13N5O5S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.035812

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
 12 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 17 19  2  0
  7 20  1  0
 17 20  1  0
  9 21  1  1
 11 21  2  0
 12 22  1  0
 18 22  2  0
 13 23  1  0
  8 24  2  0
  1 25  1  0
 18 25  1  0
 23 25  1  0
 10 26  1  0
 14 26  1  0
 15 26  1  0
 11 27  1  0
 12 28  2  0
 13 29  2  0
 14 30  2  0
 16 31  2  0
 16 32  1  0
  2 33  1  0
 24 33  1  0
  3 34  1  0
 15 34  1  1
  5 35  1  0
 17 35  1  0
  4 36  1  0
 18 36  1  0
M  END
> <Source_Id>
D07659

> <Synonyms>
Ceftriaxone (INN)
 Ceftriaxone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ceftriaxone (INN)

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=O)NN3C)O)\C4=CSC(=N)N4

> <MMDid>
35487

> <Molecular_Formula>
C18H18N8O7S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.04606

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 10  2  0
  3 14  1  0
  9 15  1  0
 11 15  2  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  1  0
 10 18  1  0
 17 18  2  0
  4 20  1  0
  5 20  1  0
  6 20  1  0
 12 21  1  0
 20 21  1  0
 15 22  1  0
 19 22  2  0
  7 23  1  0
  8 23  1  0
 19 23  1  0
 14 24  2  0
 16 25  1  0
 19 26  1  0
 13 27  1  0
 18 27  1  0
M  END
> <Source_Id>
D07660

> <Synonyms>
Celiprolol (INN)
 Celiprolol PCH (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Celiprolol (INN)

> <Canonical_Smiles>
CCN(CC)C(=Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C)O

> <MMDid>
35488

> <Molecular_Formula>
C20H33N3O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.247107

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 15  1  0
  2 15  1  0
  3 16  1  0
  4 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  1  0
 12 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 22  1  0
 13 23  1  0
 17 24  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  1  0
 22 26  2  0
 18 27  1  0
 25 28  2  0
 26 28  1  0
 19 29  1  1
 20 30  1  1
 23 31  2  0
 23 32  1  0
  5 33  1  0
 14 33  1  0
M  END
> <Source_Id>
D07661

> <Synonyms>
Cerivastatin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cerivastatin (INN)

> <Canonical_Smiles>
COCc1c(nc(C(C)C)c(\C=C\[C@H](O)C[C@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C

> <MMDid>
35489

> <Molecular_Formula>
C26H34FNO5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.2421022

$$$$

  SciTegic01210910592D

102107  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7 11  2  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 17 22  2  0
 18 23  1  0
 19 24  2  0
 20 25  1  0
 21 26  2  0
  7 27  1  0
  9 28  1  0
  8 29  1  0
 10 30  1  0
  1 39  1  0
  2 39  1  0
 31 39  1  0
 40  3  1  1
  4 41  1  0
 18 42  2  0
 19 42  1  0
 33 42  1  0
 20 43  2  0
 21 43  1  0
 34 43  1  0
 17 44  1  0
 32 44  2  0
 35 44  1  0
 11 45  1  0
 36 45  1  0
 37 45  2  0
 12 46  2  0
 22 46  1  0
 13 47  2  0
 32 47  1  0
 46 47  1  0
 23 48  2  0
 24 48  1  0
 25 49  2  0
 26 49  1  0
 50 14  1  1
 51 15  1  1
 52 31  1  1
 53 35  1  1
 54 34  1  1
 55 33  1  1
 56 36  1  1
 57 38  1  1
 16 58  1  0
 40 59  1  0
 50 60  1  0
 52 61  1  0
 53 62  1  0
 54 63  1  0
 55 64  1  0
 56 65  1  0
 57 66  1  0
 58 67  1  1
 51 68  1  0
 48 71  1  0
 59 72  2  0
 69 73  2  0
 69 74  1  0
 70 75  2  0
 27 76  2  0
 37 76  1  0
 28 77  1  0
 69 77  1  0
 29 78  1  0
 70 78  1  0
 40 79  1  0
 67 79  2  0
 41 80  2  0
 53 80  1  0
 50 81  1  0
 63 81  2  0
 51 82  1  0
 61 82  2  0
 52 83  1  0
 60 83  2  0
 55 84  1  0
 62 84  2  0
 56 85  1  0
 64 85  2  0
 54 86  1  0
 66 86  2  0
 57 87  1  0
 65 87  2  0
 30 88  1  0
 58 88  1  0
 68 88  1  0
 38 89  1  0
 41 90  1  0
 49 91  1  0
 59 92  1  0
 60 93  1  0
 61 94  1  0
 62 95  1  0
 63 96  1  0
 64 97  1  0
 65 98  1  0
 66 99  1  0
 67100  1  0
 68101  2  0
 70102  1  0
M  END
> <Source_Id>
D07665

> <Synonyms>
Cetrorelix (INN)
 Cetrotide (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetrorelix (INN)

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CCCNC(=N)O)N=C(O)[C@@H](Cc1ccc(O)cc1)N=C(O)[C@@H](CO)N=C(O)[C@H](Cc2cccnc2)N=C(O)[C@H](Cc3ccc(Cl)cc3)N=C(O)[C@H](Cc4ccc5ccccc5c4)N=C(C)O)C(=N[C@H](CCCNC(=N)N)C(=O)N6CCC[C@@H]6
C(=N[C@@H](C)C(=N)O)O)O

> <MMDid>
35490

> <Molecular_Formula>
C70H92ClN17O14

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
17

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1429.66982071

$$$$

  SciTegic01210910592D

 13 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  8  1  1  1
  2  9  1  0
  3  9  1  0
 10  6  1  1
  7 10  1  0
  9 10  1  0
  4 11  1  0
  5 11  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
M  END
> <Source_Id>
D07667

> <Synonyms>
Cevimeline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cevimeline (INN)

> <Canonical_Smiles>
C[C@H]1O[C@@]2(CS1)CN3CCC2CC3

> <MMDid>
35491

> <Molecular_Formula>
C10H17NOS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.103085

$$$$

  SciTegic01210910592D

 42 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  4 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 15 23  1  0
 16 24  1  0
 19 25  2  0
 20 26  2  0
 21 27  2  0
 22 28  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 20 30  1  0
 17 31  1  0
 21 31  1  0
 18 32  1  0
 22 32  1  0
 19 33  1  0
 21 33  1  0
 20 34  1  0
 22 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <Source_Id>
D07669

> <Synonyms>
Chlorhexidine diacetate
 Nolvasan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorhexidine diacetate

> <Canonical_Smiles>
CC(=O)O.CC(=O)O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <MMDid>
35492

> <Molecular_Formula>
C26H38Cl2N10O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
10

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.24545542

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  1 12  1  0
  4 13  1  0
 10 13  1  0
 14 11  1  1
 15  5  1  1
 14 15  1  0
 16  6  1  1
 14 16  1  0
 10 17  2  0
 11 18  2  0
 17 18  1  0
 19  2  1  1
  7 19  1  0
 15 19  1  0
 17 19  1  0
 20  3  1  1
  8 20  1  0
 16 20  1  0
  9 21  1  0
 12 21  1  0
 20 21  1  0
 18 22  1  0
 12 23  2  0
 13 24  2  0
 21 25  1  1
M  END
> <Source_Id>
D07670

> <Synonyms>
Chlormadinone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlormadinone (INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
35493

> <Molecular_Formula>
C21H27ClO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.16487271

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 Cl  0  5
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
M  CHG  2  20   1  21  -1
M  END
> <Source_Id>
D07672

> <Synonyms>
Cetrimonium chloride (BAN)
 Surfaktivo (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetrimonium chloride (BAN)

> <Canonical_Smiles>
[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
35494

> <Molecular_Formula>
C19H42ClN

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.30057671

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
 22 24  1  0
 23 25  2  0
 21 26  1  0
 22 26  2  0
 23 26  1  0
 24 27  2  0
 25 27  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  CHG  2  20   1  28  -1
M  END
> <Source_Id>
D07673

> <Synonyms>
Cetrimonium tosilate
 Sterilene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cetrimonium tosilate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]

> <MMDid>
35495

> <Molecular_Formula>
C26H49NO3S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.343315

$$$$

  SciTegic01210910592D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 20  1  0
 19 21  2  0
 18 23  2  0
 19 23  1  0
 20 24  2  0
 21 24  1  0
 25 22  1  1
 17 26  1  0
 23 27  1  0
 25 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
 29 32  2  0
 24 33  1  0
 26 34  2  0
 27 35  1  1
 29 36  1  0
 33 37  2  0
 33 38  2  0
 22 39  1  0
 26 39  1  0
M  END
> <Source_Id>
D07674

> <Synonyms>
Chloramphenicol stearate
 Quemicetina (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloramphenicol stearate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](N=C(O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)N(=O)=O

> <MMDid>
35496

> <Molecular_Formula>
C29H46Cl2N2O6

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.27329342

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
 10  7  1  1
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 15 18  2  0
  9 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 13 23  1  1
 15 24  1  0
 19 25  2  0
 19 26  2  0
  7 27  1  0
 12 27  1  0
M  END
> <Source_Id>
D07675

> <Synonyms>
Chloramphenicol succinate
 Chloramphenicol ICN (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloramphenicol succinate

> <Canonical_Smiles>
O[C@H]([C@H](COC(=O)CCC(=O)O)N=C(O)C(Cl)Cl)c1ccc(cc1)N(=O)=O

> <MMDid>
35497

> <Molecular_Formula>
C15H16Cl2N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.02837342

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  1 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  2  0
  9 13  1  0
  4 14  2  0
  5 15  2  0
 14 15  1  0
 13 16  1  0
 11 17  2  0
 14 17  1  0
 10 18  1  0
 11 18  1  0
 15 18  1  0
M  END
> <Source_Id>
D07676

> <Synonyms>
Chlormidazole hydrochloride
 Unfungicid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlormidazole hydrochloride

> <Canonical_Smiles>
Cl.Cc1nc2ccccc2n1Cc3ccc(Cl)cc3

> <MMDid>
35498

> <Molecular_Formula>
C15H14Cl2N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.05340342

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
 11 12  1  0
  6 14  2  0
  7 14  1  0
 13 14  1  0
  8 15  2  0
  9 15  1  0
  5 16  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D07679

> <Synonyms>
Chloropyramine hydrochloride
 Avapena (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloropyramine hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2

> <MMDid>
35499

> <Molecular_Formula>
C16H21Cl2N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.11125242

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8  9  2  0
 10 11  2  0
  6 12  1  0
  3 14  1  0
  7 14  1  0
  8 15  1  0
 13 15  2  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 16 18  1  0
 15 19  1  0
 11 20  1  0
 18 20  2  0
 14 21  1  0
 17 21  1  0
  4 22  1  0
  5 22  1  0
 12 22  1  0
 23 27  1  0
 24 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D07680

> <Synonyms>
Chloroquin sulfate
 Nivaquine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chloroquin sulfate

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OS(=O)(=O)O

> <MMDid>
35500

> <Molecular_Formula>
C18H28ClN3O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.14890571

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  3  7  1  0
  4  7  2  0
  5  8  1  0
  6  8  1  0
  5  9  2  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
D07681

> <Synonyms>
Chlorothymol
 Caniprevent [veterinary] (TN)
 Pioral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorothymol

> <Canonical_Smiles>
CC(C)c1cc(Cl)c(C)cc1O

> <MMDid>
35501

> <Molecular_Formula>
C10H13ClO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.06549271

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  7 12  1  0
 11 12  2  0
  5 13  2  0
 11 14  1  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 14 16  2  0
 12 17  1  0
  1 18  1  0
  2 18  1  0
  9 18  1  0
 10 19  1  0
 13 19  1  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
M  END
> <Source_Id>
D07683

> <Synonyms>
Chlorphenethazine hydrochloride
 Marophen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorphenethazine hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
35502

> <Molecular_Formula>
C16H18Cl2N2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.05677442

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
  1 18  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
  2 20  1  0
  3 20  1  0
 13 20  1  0
 14 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D07684

> <Synonyms>
Chlorphenoxamine hydrochloride
 Allergex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorphenoxamine hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCOC(C)(c1ccccc1)c2ccc(Cl)cc2

> <MMDid>
35503

> <Molecular_Formula>
C18H23Cl2NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.11566942

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 12  1  0
  7 13  1  0
 10 15  1  0
 14 15  2  0
  8 16  2  0
 14 17  1  0
  9 18  2  0
 16 18  1  0
 11 19  1  0
 17 19  2  0
 15 20  1  0
  3 21  1  0
  4 21  1  0
 12 21  1  0
 13 22  1  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
D07685

> <Synonyms>
Chlorproethazine hydrochloride
 Neuriplege (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorproethazine hydrochloride

> <Canonical_Smiles>
Cl.CCN(CC)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
35504

> <Molecular_Formula>
C19H24Cl2N2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.10372442

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  9 13  1  0
 12 13  2  0
  7 14  2  0
  6 15  2  0
 14 15  1  0
 12 16  1  0
 14 16  1  0
  8 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 13 19  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 17 21  1  0
 18 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Source_Id>
D07686

> <Synonyms>
Chlorprothixene acetate
 Truxal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorprothixene acetate

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2Sc3ccc(Cl)cc13.CC(=O)O

> <MMDid>
35505

> <Molecular_Formula>
C20H22ClNO2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.10597771

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  9 13  1  0
 12 13  2  0
  7 14  2  0
  6 15  2  0
 14 15  1  0
 12 16  1  0
 14 16  1  0
  8 17  2  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 13 19  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 17 21  1  0
 18 21  1  0
 22 24  1  0
 23 25  1  0
 22 27  1  0
 23 27  1  0
 26 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
 26 32  2  0
 26 33  1  0
 27 34  1  0
M  END
> <Source_Id>
D07687

> <Synonyms>
Chlorprothixene citrate
 Truxal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlorprothixene citrate

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2Sc3ccc(Cl)cc13.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
35506

> <Molecular_Formula>
C24H26ClNO7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.11185271

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  7  6  1  1
  8  6  1  1
  4  9  1  0
  5 10  1  0
  7 11  1  0
 10 12  2  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 15 17  1  0
 11 18  2  0
 13 19  1  0
 13 20  1  0
 21  1  1  1
  7 21  1  0
 14 21  1  0
  8 22  1  0
 18 22  1  0
 19 22  1  0
  9 23  1  0
 20 24  2  0
  2 25  1  0
  3 25  1  0
 15 25  1  1
 10 26  1  0
 16 27  2  0
 17 28  1  0
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  END
> <Source_Id>
D07689

> <Synonyms>
Chlortetracycline (INN)
 Aureomycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chlortetracycline (INN)

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O

> <MMDid>
35507

> <Molecular_Formula>
C22H23ClN2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.11429571

$$$$

  SciTegic01210910592D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 17 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
M  CHG  2   8  -1  19   1
M  END
> <Source_Id>
D07691

> <Synonyms>
Choline hydrogencitrate
 Choline dihydrogen citrate
 Choline dihydrogen citrate (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Choline hydrogencitrate

> <Canonical_Smiles>
C[N+](C)(C)CCO.OC(=O)CC(O)(CC(=O)[O-])C(=O)O

> <MMDid>
35508

> <Molecular_Formula>
C11H21NO8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.126719

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
 15 16  1  0
 12 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
M  CHG  2   8  -1  17   1
M  END
> <Source_Id>
D07692

> <Synonyms>
Choline orotate　
 Hepato-Fardi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Choline orotate　

> <Canonical_Smiles>
C[N+](C)(C)CCO.OC(=O)c1cc([O-])nc(O)n1

> <MMDid>
35509

> <Molecular_Formula>
C10H17N3O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.116822

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 20 23  1  0
  2 24  1  0
  3 24  1  0
  4 24  1  0
 21 24  1  0
 23 25  2  0
 22 26  1  0
 23 26  1  0
M  CHG  1  24   1
M  END
> <Source_Id>
D07693

> <Synonyms>
Choline stearate
 Chomelanum (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Choline stearate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C

> <MMDid>
35510

> <Molecular_Formula>
C23H48NO2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
370.369053

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  7  1  0
  6  7  1  0
  4  8  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
  9 14  1  0
M  END
> <Source_Id>
D07695

> <Synonyms>
Chromocarb (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chromocarb (INN)

> <Canonical_Smiles>
OC(=O)C1=CC(=O)c2ccccc2O1

> <MMDid>
35511

> <Molecular_Formula>
C10H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.02661

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  7  1  0
  6  7  1  0
  4  8  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
  7 11  2  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
  9 14  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
M  END
> <Source_Id>
D07696

> <Synonyms>
Chromocarb diethylamine
 Chromocarb diethylazan
 Campel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Chromocarb diethylamine

> <Canonical_Smiles>
CCNCC.OC(=O)C1=CC(=O)c2ccccc2O1

> <MMDid>
35512

> <Molecular_Formula>
C14H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.115759

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  4  1  0
  3  5  2  0
  1  8  1  0
  2  9  2  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
 11 12  2  0
  8 13  2  0
 12 13  1  0
  9 14  1  0
 11 14  1  0
 10 15  1  0
  6 16  2  0
  8 16  1  0
 13 17  1  0
  7 18  1  0
 14 18  1  0
M  END
> <Source_Id>
D07697

> <Synonyms>
Cicletanine hydrochloride
 Justar (TN
 Tenstaten (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cicletanine hydrochloride

> <Canonical_Smiles>
Cl.Cc1ncc2C(OCc2c1O)c3ccc(Cl)cc3

> <MMDid>
35513

> <Molecular_Formula>
C14H13Cl2NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.03233442

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
 10 13  1  1
 11 14  1  0
 12 15  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
  9 24  1  0
M  END
> <Source_Id>
D07698

> <Synonyms>
Cilastatin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilastatin (INN)

> <Canonical_Smiles>
CC1(C)C[C@H]1C(=N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O)O

> <MMDid>
35514

> <Molecular_Formula>
C16H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.156244

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 12 16  1  0
 10 17  1  0
 18 13  1  1
 11 19  1  0
 17 20  1  0
 19 21  1  1
 18 22  1  0
 17 23  1  1
 18 23  1  0
 14 24  1  0
 15 24  1  0
 19 25  1  0
 20 25  1  0
 24 25  1  0
 20 26  2  0
 21 27  2  0
 21 28  1  0
 22 29  2  0
  2 30  1  0
 22 30  1  0
M  END
> <Source_Id>
D07699

> <Synonyms>
Cilazapril (INN)
 Inhibace (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cilazapril (INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]2CCCN3CCC[C@@H](N3C2=O)C(=O)O

> <MMDid>
35515

> <Molecular_Formula>
C22H31N3O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.226372

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 15  1  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
  9 16  1  0
 12 17  1  0
 13 18  2  0
 12 19  2  0
 18 19  1  0
 13 20  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 16 23  1  0
 21 23  2  0
 10 24  1  0
 11 24  1  0
 14 24  1  0
 19 25  1  0
 21 26  1  0
 25 27  2  0
 25 28  2  0
  2 29  1  0
 20 29  1  0
M  END
> <Source_Id>
D07700

> <Synonyms>
Cinitapride (INN)
 Paxapride (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinitapride (INN)

> <Canonical_Smiles>
CCOc1cc(N)c(cc1C(=NC2CCN(CC3CCC=CC3)CC2)O)N(=O)=O

> <MMDid>
35516

> <Molecular_Formula>
C21H30N4O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.226706

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  1 10  1  0
  2 10  1  0
  7 11  2  0
  9 12  2  0
  7 13  1  0
  8 14  2  0
 11 14  1  0
  8 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
  3 19  1  0
  4 19  1  0
  5 20  1  0
  6 20  1  0
 15 20  1  0
  9 21  1  0
 10 21  1  0
 14 21  1  0
 16 22  2  0
 17 23  2  0
 17 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
M  END
> <Source_Id>
D07702

> <Synonyms>
Ciprofloxacin lactate
 Ciproxin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ciprofloxacin lactate

> <Canonical_Smiles>
CC(O)C(=O)O.OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <MMDid>
35517

> <Molecular_Formula>
C20H24FN3O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.1649152

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  3 10  1  0
  3 11  1  0
  4 15  1  0
 12 15  2  0
 13 15  1  0
 12 16  1  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
  9 19  1  0
 16 19  2  0
 10 20  1  0
 17 20  1  0
 19 20  1  0
 18 21  1  0
 13 22  3  0
  1 23  1  0
  2 23  1  0
 11 23  1  0
 14 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D07705

> <Synonyms>
Citalopram hydrochloride
 Seropram (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citalopram hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <MMDid>
35518

> <Molecular_Formula>
C20H22ClFN2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.14046891

$$$$

  SciTegic01210910592D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  1
  6  8  2  0
  3  9  1  0
  6  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
M  END
> <Source_Id>
D07707

> <Synonyms>
Citrulline malate
 Stimol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Citrulline malate

> <Canonical_Smiles>
N[C@H](CCCNC(=N)O)C(=O)O.OC(CC(=O)O)C(=O)O

> <MMDid>
35519

> <Molecular_Formula>
C10H19N3O8

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.117217

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
  3 17  1  0
 13 18  1  0
 14 19  1  0
 12 20  1  0
 15 20  1  0
 18 20  1  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
  1 24  1  0
 16 24  1  0
M  END
> <Source_Id>
D07708

> <Synonyms>
Clanobutin (INN)
 Bykahepar [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clanobutin (INN)

> <Canonical_Smiles>
COc1ccc(cc1)N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2

> <MMDid>
35520

> <Molecular_Formula>
C18H18ClNO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.09243671

$$$$

  SciTegic01210910592D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 15  1  0
 19  2  1  1
 17 19  1  0
 20  3  1  1
 16 20  1  0
 21  4  1  1
 22  5  1  1
 23  6  1  1
 24  7  1  1
 16 25  1  0
 26 15  1  1
 18 27  1  0
 19 28  1  0
 21 28  1  0
 25 29  1  0
 22 30  1  0
 23 30  1  0
 21 31  1  0
 24 32  1  0
 22 33  1  0
 23 34  1  0
 29 35  1  0
 36  8  1  1
 18 36  1  0
 32 36  1  0
 37  9  1  1
 17 37  1  0
 33 37  1  0
 38 10  1  1
 26 38  1  0
 31 38  1  0
 11 39  1  0
 12 39  1  0
 25 39  1  1
 28 40  2  0
 29 41  1  1
 31 42  1  1
 32 43  1  1
 34 44  2  0
 38 45  1  0
 13 46  1  0
 36 46  1  0
 14 47  1  0
 37 47  1  0
 20 48  1  0
 35 48  1  0
 24 49  1  0
 27 49  1  0
 26 50  1  0
 34 50  1  0
 27 51  1  1
 30 51  1  1
 33 52  1  1
 35 52  1  1
 53 55  1  0
 56 54  1  1
 56 57  1  0
 57 58  1  0
 59 60  1  0
 58 61  1  0
 55 62  1  0
 59 62  1  0
 60 63  1  0
 61 64  1  0
 53 65  1  0
 54 66  1  0
 55 67  1  1
 57 68  1  1
 58 69  1  1
 59 70  1  1
 60 71  1  1
 61 72  1  1
 63 73  2  0
 63 74  1  0
 56 75  1  0
 64 75  1  0
 62 76  1  1
 64 76  1  1
M  END
> <Source_Id>
D07710

> <Synonyms>
Clarithromycin lactobionate
 Klacid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clarithromycin lactobionate

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O)OC.OC[C@H](O)[C@H](O[C@H]
4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
35521

> <Molecular_Formula>
C50H91NO25

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.588024

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  3  5  1  0
  6  3  1  1
  4  7  1  0
  7  8  1  1
  5  9  1  0
  6  9  1  0
  7  9  1  0
  2 10  1  0
  5 11  2  0
  8 12  2  0
  8 13  1  0
  4 14  1  0
  6 14  1  0
M  END
> <Source_Id>
D07711

> <Synonyms>
Clavulanic acid (INN)
 Clavulox (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clavulanic acid (INN)

> <Canonical_Smiles>
OC\C=C\1/O[C@H]2CC(=O)N2[C@@H]1C(=O)O

> <MMDid>
35522

> <Molecular_Formula>
C8H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.048074

$$$$

  SciTegic01210910592D

 46 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 18  2  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 19 21  2  0
 11 22  1  0
 12 22  1  0
 14 22  1  0
 13 23  1  0
 18 23  1  0
 19 23  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 32  2  0
 30 32  1  0
 31 32  1  0
 31 33  1  0
 34 36  1  0
 34 37  1  0
 35 38  1  1
 24 39  1  0
 25 39  1  0
 35 39  1  0
 33 40  2  0
 34 40  1  1
 35 41  1  0
 36 41  1  0
 37 41  1  0
 33 42  1  0
 36 43  2  0
 38 44  2  0
 38 45  1  0
 37 46  1  1
 39 46  1  0
M  END
> <Source_Id>
D07712

> <Synonyms>
Clemizole penicillin (INN)
 Clemizol-penicillin grunenthal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clemizole penicillin (INN)

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O.Clc4ccc(Cn5c(CN6CCCC6)nc7ccccc57)cc4

> <MMDid>
35523

> <Molecular_Formula>
C35H38ClN5O4S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.23330371

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  1  0
 12 16  1  0
 10 17  1  0
M  END
> <Source_Id>
D07713
DB01407

> <Synonyms>
Clenbuterol (INN)
 Contraspasmin (TN)
 Planipart [veterinary] (TN)
Clenbuterol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clenbuterol (INN)

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1

> <MMDid>
35524

> <Molecular_Formula>
C12H18Cl2N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.07961842

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 11  1  0
  6 12  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
  4 14  2  0
  8 15  1  0
  5 16  2  0
 14 16  1  0
  7 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 12 19  1  0
 16 20  1  0
  9 21  1  0
 11 21  2  0
 10 22  1  0
 18 22  2  0
 11 23  1  0
 13 23  1  0
 17 23  1  0
M  END
> <Source_Id>
D07714

> <Synonyms>
Climazolam (INN)
 Climasol [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Climazolam (INN)

> <Canonical_Smiles>
Cc1ncc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12

> <MMDid>
35525

> <Molecular_Formula>
C18H13Cl2N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.04865242

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 11 23  1  0
 21 24  1  1
 14 25  2  0
 17 26  1  1
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D07715

> <Synonyms>
Clobetasol (INN)
 Clobecort Amex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobetasol (INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl

> <MMDid>
35526

> <Molecular_Formula>
C22H28ClFO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.16601591

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  1 11  1  0
 10 11  1  0
  5 12  2  0
  6 12  1  0
  9 12  1  0
  7 13  2  0
  8 13  1  0
  2 14  1  0
  9 14  1  0
 11 14  1  0
 13 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 14 17  1  0
M  END
> <Source_Id>
D07716

> <Synonyms>
Clobutinol (INN)
 Iversal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobutinol (INN)

> <Canonical_Smiles>
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1

> <MMDid>
35527

> <Molecular_Formula>
C14H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.13899171

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 11 23  1  0
 21 24  1  1
 14 25  2  0
 17 26  2  0
 18 27  2  0
 22 28  1  1
M  END
> <Source_Id>
D07717

> <Synonyms>
Clobetasone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clobetasone (INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl

> <MMDid>
35528

> <Molecular_Formula>
C22H26ClFO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.15036591

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  7  1  0
  3  8  1  0
  9 10  1  0
 11 12  1  0
  6 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
 13 19  1  0
 14 20  1  0
  7 22  2  0
  9 22  1  0
 10 23  1  0
 21 23  2  0
 11 24  2  0
 21 24  1  0
  8 25  2  0
 22 25  1  0
 12 26  2  0
 23 26  1  0
 13 28  1  0
 14 28  1  0
 27 28  1  0
 24 29  1  0
 27 30  2  0
 15 31  1  0
 19 31  1  0
 20 31  1  0
 16 32  1  0
 17 32  1  0
 28 32  1  0
 18 33  1  0
 25 33  1  0
 26 33  1  0
 27 34  1  0
M  END
> <Source_Id>
D07718

> <Synonyms>
Clocapramine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clocapramine (INN)

> <Canonical_Smiles>
OC(=N)C1(CCN(CCCN2c3ccccc3CCc4cc(Cl)ccc24)CC1)N5CCCCC5

> <MMDid>
35529

> <Molecular_Formula>
C28H37ClN4O

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.26558871

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  4 12  1  0
  7 12  1  0
 13  6  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
  9 18  1  0
 11 19  1  0
 19 17  1  1
 20  2  1  1
  9 20  1  0
 13 20  1  0
 19 20  1  0
 21  3  1  1
  5 21  1  0
 15 21  1  0
 14 22  1  0
 18 22  1  0
 21 22  1  0
 22 23  1  1
 16 24  1  1
 10 25  1  0
 12 26  2  0
 17 27  2  0
 18 28  1  1
M  END
> <Source_Id>
D07719

> <Synonyms>
Clocortolone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clocortolone (INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@H]1C(=O)CO

> <MMDid>
35530

> <Molecular_Formula>
C22H28ClFO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.16601591

$$$$

  SciTegic01210910592D

 13 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  6 10  2  0
  1 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
M  CHG  4   4  -1   5  -1  12   1  13   1
M  END
> <Source_Id>
D07720

> <Synonyms>
Clodronic acid disodium salt
 Disodium clodronate
 Clodronate disodium
 Bonefos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clodronic acid disodium salt

> <Canonical_Smiles>
[Na+].[Na+].OP(=O)(O)C(Cl)(Cl)P(=O)([O-])[O-]

> <MMDid>
35531

> <Molecular_Formula>
CH2Cl2Na2O6P2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.84990942

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  2  0
 11 16  2  0
 15 16  1  0
 12 17  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 13 19  1  0
 17 20  1  0
M  END
> <Source_Id>
D07721
DB04837

> <Synonyms>
Clofedanol (INN)
 Chlophedianol
 Antitussin (TN)
Chlophedianol

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Clofedanol (INN)

> <Canonical_Smiles>
CN(C)CCC(O)(c1ccccc1)c2ccccc2Cl

> <MMDid>
35532

> <Molecular_Formula>
C17H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.12334171

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  9  1  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
 10 11  2  0
  8 12  2  0
 10 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  3 17  1  0
  4 18  1  0
 12 19  1  0
 16 20  2  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
M  END
> <Source_Id>
D07722

> <Synonyms>
Clofenvinfos (INN)
 Clorfenvinfos
 Chlorfenvinphos
 Supona (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clofenvinfos (INN)

> <Canonical_Smiles>
CCOP(=O)(OCC)O\C(=C\Cl)\c1ccc(Cl)cc1Cl

> <MMDid>
35533

> <Molecular_Formula>
C12H14Cl3O4P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.96953013

$$$$

  SciTegic01210910592D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1 10  1  0
  2 10  1  0
  9 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
 17 19  1  0
 18 20  2  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 15 24  1  0
 16 24  1  0
 23 24  1  0
 21 25  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
M  CHG  3  13  -1  27  -1  29   2
M  END
> <Source_Id>
D07724

> <Synonyms>
Magnesium clofibrate (INN)
 Clofibric acid magnesium salt
 Clofibrate Magnesico Chobet (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Magnesium clofibrate (INN)

> <Canonical_Smiles>
[Mg+2].CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].CC(C)(Oc2ccc(Cl)cc2)C(=O)[O-]

> <MMDid>
35534

> <Molecular_Formula>
C20H20Cl2MgO6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
552.96816342

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6  9  1  0
 10 11  1  0
 10 18  1  0
 12 18  1  0
 13 18  2  0
 14 18  2  0
 11 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  END
> <Source_Id>
D07725

> <Synonyms>
Clomethiazole edisilate
 Heminevrin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomethiazole edisilate

> <Canonical_Smiles>
Cc1ncsc1CCCl.OS(=O)(=O)CCS(=O)(=O)O

> <MMDid>
35535

> <Molecular_Formula>
C8H14ClNO6S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.96717971

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
 11 21  2  0
 12 21  1  0
 15 22  2  0
 16 22  1  0
 13 23  2  0
 14 23  1  0
 17 24  2  0
 18 24  1  0
 21 25  1  0
 22 25  1  0
 23 26  1  0
 25 26  2  0
 26 27  1  0
  3 28  1  0
  4 28  1  0
 19 28  1  0
 20 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D07726

> <Synonyms>
Clomifene (INN)
 Clomiphene
 Clomifene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clomifene (INN)

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3

> <MMDid>
35536

> <Molecular_Formula>
C26H28ClNO

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.18594171

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  2  0
 12 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 22 25  1  0
 23 26  1  1
 24 27  2  0
 24 28  1  0
M  END
> <Source_Id>
D07728

> <Synonyms>
Clonixin lysine salt
 Clonixil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clonixin lysine salt

> <Canonical_Smiles>
Cc1c(Cl)cccc1Nc2ncccc2C(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
35537

> <Molecular_Formula>
C19H25ClN4O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.15643371

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  7 11  1  0
 10 11  1  0
  4 12  2  0
  5 13  2  0
 12 13  1  0
  6 14  1  0
 11 14  2  0
 15 12  1  1
 15 16  1  0
 13 17  1  0
  8 18  1  0
 10 18  1  0
 15 18  1  0
 16 19  2  0
  1 20  1  0
 16 20  1  0
  9 21  1  0
 14 21  1  0
M  END
> <Source_Id>
D07729

> <Synonyms>
Clopidogrel (INN)
 Clopidogrel (TN)
 Plavix (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clopidogrel (INN)

> <Canonical_Smiles>
COC(=O)[C@H](N1CCc2sccc2C1)c3ccccc3Cl

> <MMDid>
35538

> <Molecular_Formula>
C16H16ClNO2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.05902771

$$$$

  SciTegic01210910592D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 15  1  0
 12 15  2  0
 10 16  1  0
 14 16  1  0
  7 17  2  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 18 20  1  0
 13 21  1  0
 19 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  1
 20 25  1  1
 21 26  1  1
 22 27  2  0
 22 28  1  0
 14 29  1  0
 17 29  1  0
M  END
> <Source_Id>
D07730

> <Synonyms>
Cloprostenol (INN)
 Dalmazin [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloprostenol (INN)

> <Canonical_Smiles>
O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)O

> <MMDid>
35539

> <Molecular_Formula>
C22H29ClO6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.16526771

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 11  3  1  1
 12  5  1  1
 11 12  1  0
 13  7  1  1
 11 13  1  0
  4 14  1  0
  8 15  1  0
  6 16  1  0
 14 17  2  0
 15 17  1  0
 18  1  1  1
 10 18  1  0
 13 18  1  0
 14 18  1  0
 19  2  1  1
  9 19  1  0
 12 19  1  0
 16 19  1  0
 17 20  1  0
 15 21  2  0
 16 22  1  1
M  END
> <Source_Id>
D07731

> <Synonyms>
Clostebol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clostebol (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@H]1CC[C@H]2O

> <MMDid>
35540

> <Molecular_Formula>
C19H27ClO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.16995771

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 12  1  0
 13  4  1  1
 14  6  1  1
 13 14  1  0
 15  8  1  1
 13 15  1  0
  5 16  1  0
  9 17  1  0
  7 18  1  0
 16 19  2  0
 17 19  1  0
 20  2  1  1
 11 20  1  0
 15 20  1  0
 16 20  1  0
 21  3  1  1
 10 21  1  0
 14 21  1  0
 18 21  1  0
 19 22  1  0
 12 23  2  0
 17 24  2  0
 12 25  1  0
 18 25  1  1
M  END
> <Source_Id>
D07732

> <Synonyms>
Clostebol acetate (BAN)
 Clostebol 17 beta-acetate
 Trofodermin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clostebol acetate (BAN)

> <Canonical_Smiles>
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
35541

> <Molecular_Formula>
C21H29ClO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18052271

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  8  1  0
  6  9  2  0
  7 10  2  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 10 20  1  0
 13 21  1  1
 15 21  2  0
 12 22  2  0
 14 23  1  0
 16 23  1  0
 17 23  1  0
 15 24  1  0
 16 25  2  0
 18 26  2  0
 18 27  1  0
  8 28  1  0
 22 28  1  0
 17 29  1  1
 19 29  1  0
M  END
> <Source_Id>
D07733

> <Synonyms>
Cloxacillin (INN)
 Orbenin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloxacillin (INN)

> <Canonical_Smiles>
Cc1onc(c2ccccc2Cl)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)O

> <MMDid>
35542

> <Molecular_Formula>
C19H18ClN3O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.06557071

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 11  1  0
  5 12  2  0
 10 13  2  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
  9 17  2  0
 10 18  1  0
 19 21  1  0
 20 22  1  0
 11 23  2  0
 12 23  1  0
 13 23  1  0
 14 24  2  0
 15 24  1  0
 16 25  2  0
 17 25  1  0
 24 26  1  0
 25 26  1  0
 18 27  1  0
 19 27  1  0
 20 27  1  0
 21 28  1  0
 22 28  1  0
 26 28  1  0
M  END
> <Source_Id>
D07734

> <Synonyms>
Cinnarizine dihydrochloride
 Celenid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cinnarizine dihydrochloride

> <Canonical_Smiles>
Cl.Cl.C(\C=C\c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4

> <MMDid>
35543

> <Molecular_Formula>
C26H30Cl2N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.17860342

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  0
    0.0000    0.0000    0.0000 H   0  0
  4  5  2  0
  4  7  1  0
  6  7  2  0
  5  8  1  0
  6  9  1  0
  8  9  2  0
  7 11  1  0
 11 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  1
  1 17  1  0
  2 17  1  0
 12 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  1
 13 20  2  0
 12 21  1  0
 14 21  1  0
 15 21  1  0
 13 22  1  0
 14 23  2  0
 16 24  2  0
 16 25  1  0
  3 26  1  0
 11 26  1  0
 15 27  1  1
 17 27  1  0
M  END
> <Source_Id>
D07735

> <Synonyms>
Clometocillin potassium
 Rixapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Clometocillin potassium

> <Canonical_Smiles>
[K].COC(C(=N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O)O)c3ccc(Cl)c(Cl)c3

> <MMDid>
35544

> <Molecular_Formula>
C17H19Cl2KN2O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.01070632

$$$$

  SciTegic01210910592D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
 10 11  1  0
  4 13  1  0
  8 14  1  0
 13 14  1  0
 10 15  1  0
 13 15  2  0
  9 16  1  0
 12 17  1  0
 16 18  2  0
 14 19  2  0
 18 19  1  0
 15 20  1  0
 18 21  1  0
  5 22  1  0
  6 22  1  0
 11 22  1  0
 17 23  2  0
 20 24  2  0
  7 25  1  0
 17 25  1  0
 12 26  1  0
 16 26  1  0
 19 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D07736

> <Synonyms>
Cloricromen hydrohloride
 Proendotel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cloricromen hydrohloride

> <Canonical_Smiles>
Cl.CCOC(=O)COc1ccc2C(=C(CCN(CC)CC)C(=O)Oc2c1Cl)C

> <MMDid>
35545

> <Molecular_Formula>
C20H27Cl2NO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.12662942

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
  2 25  1  0
  3 25  1  0
 22 25  1  0
 23 25  1  0
 24 26  1  0
M  CHG  2  25   1  27  -1
M  END
> <Source_Id>
D07737

> <Synonyms>
Cethexonium bromide
 Biocidan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cethexonium bromide

> <Canonical_Smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O

> <MMDid>
35546

> <Molecular_Formula>
C24H50BrNO

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.3075766

$$$$

  SciTegic01210910592D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  1
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  CHG  4  19  -1  26  -1  37   1  38   1
M  END
> <Source_Id>
D07738

> <Synonyms>
Uridine 5'-diphosphoglucose disodium
 Cogalactoisomerase sodium salt
 Bivitox (TN)
 Toxepasi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Uridine 5'-diphosphoglucose disodium

> <Canonical_Smiles>
[Na+].[Na+].OC[C@@H]1O[C@@H](OP(=O)(O)OP(=O)([O-])OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)[O-])[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
35547

> <Molecular_Formula>
C15H22N2Na2O17P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.018917

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  CHG  2  16   1  21  -1
M  END
> <Source_Id>
D07739

> <Synonyms>
Cocarboxylase hydrochloride
 Bivitasi (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cocarboxylase hydrochloride

> <Canonical_Smiles>
Cl.Cl.CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])OP(=O)(O)O)c2C)C(=N)N1

> <MMDid>
35548

> <Molecular_Formula>
C12H20Cl2N4O7P2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.99050142

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
M  END
> <Source_Id>
D07740

> <Synonyms>
Codeine hydrochloride
 Bisoltus (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Codeine hydrochloride

> <Canonical_Smiles>
Cl.COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35549

> <Molecular_Formula>
C18H22ClNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.12882171

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 18 16  1  1
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  2  0
 16 24  2  0
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
D07749

> <Synonyms>
Cortisone (INN)
 Cortisone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cortisone (INN)

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@@H]23

> <MMDid>
35550

> <Molecular_Formula>
C21H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.193675

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
  4 14  1  0
  5 14  1  0
 13 14  1  0
 10 15  1  0
 11 15  1  0
 12 15  1  0
 12 16  2  0
 13 17  2  0
M  END
> <Source_Id>
D07754

> <Synonyms>
Cropropamide (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cropropamide (BAN)

> <Canonical_Smiles>
CCCN(C(CC)C(=O)N(C)C)C(=O)\C=C\C

> <MMDid>
35551

> <Molecular_Formula>
C13H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.183778

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  6  9  2  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
  4 13  1  0
  5 13  1  0
 12 13  1  0
  8 14  1  0
 10 14  1  0
 11 14  1  0
 11 15  2  0
 12 16  2  0
M  END
> <Source_Id>
D07755

> <Synonyms>
Crotetamide (INN)
 Crothethamide

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Crotetamide (INN)

> <Canonical_Smiles>
CCC(N(CC)C(=O)\C=C\C)C(=O)N(C)C

> <MMDid>
35552

> <Molecular_Formula>
C12H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.168128

$$$$

  SciTegic01210910592D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  2  0
  1 14  1  0
 12 14  1  0
 13 14  1  0
  8 15  1  0
 10 15  2  0
 11 15  1  0
  6 16  2  0
 10 17  1  0
  7 18  2  0
 16 18  1  0
  9 19  1  0
 17 19  2  0
 11 20  3  0
  2 21  1  0
  3 21  1  0
 12 21  1  0
 13 22  1  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 19 23  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 24 28  1  1
 25 29  1  1
 26 30  2  0
 26 31  1  0
 27 32  2  0
 27 33  1  0
M  END
> <Source_Id>
D07756

> <Synonyms>
Cyamemazine tartrate
 Tercian (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyamemazine tartrate

> <Canonical_Smiles>
CC(CN(C)C)CN1c2ccccc2Sc3ccc(cc13)C#N.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
35553

> <Molecular_Formula>
C23H27N3O6S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.162058

$$$$

  SciTegic01210910592D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Ca  0  0
    0.0000    0.0000    0.0000 H   0  0
    0.0000    0.0000    0.0000 H   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 25  1  0
 19 29  1  0
 25 29  1  0
 26 29  1  0
 27 29  1  0
 26 30  2  0
 28 30  1  0
 27 31  2  0
 28 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  2  0
M  END
> <Source_Id>
D07757

> <Synonyms>
Cyclobarbital calcium (BAN)
 Phanodorn calcium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyclobarbital calcium (BAN)

> <Canonical_Smiles>
[Ca].CCC1(C(=NC(=O)N=C1O)O)C2=CCCCC2.CCC3(C(=NC(=O)N=C3O)O)C4=CCCCC4

> <MMDid>
35554

> <Molecular_Formula>
C24H34CaN4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.2260772

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 11  1  0
  6 12  1  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
  1 14  1  0
  2 14  1  0
 10 14  1  0
 13 15  2  0
 11 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D07764

> <Synonyms>
Cyprodenate (INN)
 Actebral (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyprodenate (INN)

> <Canonical_Smiles>
CN(C)CCOC(=O)CCC1CCCCC1

> <MMDid>
35555

> <Molecular_Formula>
C13H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.188529

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1 11  1  0
 12  9  1  1
 13  8  1  1
 14  5  1  1
 12 14  1  0
 15  4  1  1
 12 15  1  0
 16  8  1  1
 13 16  1  0
 10 17  2  0
  9 18  2  0
 17 18  1  0
 10 19  1  0
 13 19  1  0
 20  2  1  1
  6 20  1  0
 14 20  1  0
 21  3  1  1
 15 21  1  0
 16 21  1  0
 17 21  1  0
  7 22  1  0
 11 22  1  0
 20 22  1  0
 18 23  1  0
 11 24  2  0
 19 25  2  0
 22 26  1  1
M  END
> <Source_Id>
D07766

> <Synonyms>
Cyproterone (INN)
 Ciproterona Servycal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyproterone (INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
35556

> <Molecular_Formula>
C22H27ClO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.16487271

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  3  1  0
  4  7  2  0
  5  8  2  0
  3  9  1  0
  6  9  2  0
  4 10  1  0
  5 10  1  0
  4 11  1  0
  6 11  1  0
  5 12  1  0
  6 12  1  0
M  END
> <Source_Id>
D07767

> <Synonyms>
Cyromazine (INN)
 Neporex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cyromazine (INN)

> <Canonical_Smiles>
N=C1NC(=N)NC(=NC2CC2)N1

> <MMDid>
35557

> <Molecular_Formula>
C6H10N6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.096694

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1 12  1  0
  2 13  1  0
  7 14  1  0
 12 15  1  0
 13 15  1  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
  9 17  1  0
 10 17  2  0
 11 17  2  0
M  END
> <Source_Id>
D07768

> <Synonyms>
Cythioate (BAN)
 Proban (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cythioate (BAN)

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N

> <MMDid>
35558

> <Molecular_Formula>
C8H12NO5PS2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.989453

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  3 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  1  0
  4 17  1  0
  8 17  1  0
M  END
> <Source_Id>
D07769

> <Synonyms>
Cytidine
 Posilent (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cytidine

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
35559

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210910592D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  4  8  1  0
  5  8  1  0
  7  8  1  0
  4  9  1  0
  6  9  1  0
  2 10  2  0
  9 10  1  0
  3 11  1  0
  5 12  1  0
  6 12  1  0
  7 13  1  0
 10 13  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source_Id>
D07770

> <Synonyms>
Cytisine
 Tabex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Cytisine

> <Canonical_Smiles>
O=C1C=CC=C2C3CNCC(C3)CN12

> <MMDid>
35560

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  6  9  1  0
  6 10  1  0
 10 11  2  0
  1 12  1  0
  2 12  1  0
 11 12  1  0
  5 13  2  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
M  END
> <Source_Id>
D07772

> <Synonyms>
Dacarbazine citrate
 Dacarbazine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dacarbazine citrate

> <Canonical_Smiles>
CN(C)N=Nc1[nH]cnc1C(=O)N.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
35561

> <Molecular_Formula>
C12H18N6O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.118614

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  3  1  1
  6  7  1  0
  4  8  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  2  0
  7 12  1  0
  3 13  1  0
  5 13  1  0
M  END
> <Source_Id>
D07773

> <Synonyms>
Dacisteine (INN)
 Mucothiol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dacisteine (INN)

> <Canonical_Smiles>
CC(=N[C@H](CSC(=O)C)C(=O)O)O

> <MMDid>
35562

> <Molecular_Formula>
C7H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.04088

$$$$

  SciTegic01210910592D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2 10  1  0
  3 10  1  0
 11  4  1  1
  8 11  1  0
 12  4  1  1
  7 12  1  0
  5 13  2  0
  9 14  2  0
  5 15  1  0
  6 16  2  0
 13 16  1  0
  6 17  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
  1 21  1  0
  7 21  1  0
 11 21  1  0
  8 22  1  0
 12 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 16 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
D07774

> <Synonyms>
Danofloxacin (INN)
 A180 (TN)
 Advocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Danofloxacin (INN)

> <Canonical_Smiles>
CN1C[C@H]2C[C@@H]1CN2c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5

> <MMDid>
35563

> <Molecular_Formula>
C19H20FN3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.1488702

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
  6 16  2  0
  7 17  2  0
 16 17  1  0
  8 18  1  0
  9 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
 11 22  1  0
 12 22  1  0
 13 22  1  0
 14 23  1  0
 15 23  1  0
 17 23  1  0
 10 24  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D07775
DB00298

> <Synonyms>
Dapiprazole (INN)
Dapiprazole

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Dapiprazole (INN)

> <Canonical_Smiles>
Cc1ccccc1N2CCN(CCc3nnc4CCCCn34)CC2

> <MMDid>
35564

> <Molecular_Formula>
C19H27N5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.226645

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
 10  1  1  1
  2 11  1  0
  5 12  1  0
  8 13  1  0
  7 14  1  0
  6 15  2  0
  9 16  1  0
  7 17  1  0
 12 18  2  0
 15 18  1  0
 13 19  1  0
 16 19  1  0
 20 21  2  0
 10 22  1  0
 14 22  1  0
 12 23  1  0
 20 23  1  0
 13 24  2  0
 20 24  1  0
 18 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
  8 27  1  0
  9 27  1  0
 11 27  1  0
 14 28  1  1
 11 29  2  0
 22 30  1  1
 23 31  2  0
 24 32  1  0
 25 33  2  0
 26 34  1  0
 27 35  1  1
  3 36  1  0
 15 36  1  0
 10 37  1  0
 17 37  1  0
 16 38  1  1
 17 38  1  1
M  END
> <Source_Id>
D07776

> <Synonyms>
Daunorubicin (INN)
 DaunoXome (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Daunorubicin (INN)

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C

> <MMDid>
35565

> <Molecular_Formula>
C27H29NO10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.179149

$$$$

  SciTegic01210910592D

 19 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 16 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
D07778

> <Synonyms>
Deanol aceglumate (INN)
 Risatarun (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deanol aceglumate (INN)

> <Canonical_Smiles>
CN(C)CCO.CC(=N[C@H](CCC(=O)O)C(=O)O)O

> <MMDid>
35566

> <Molecular_Formula>
C11H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.147788

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  7  9  1  0
  6 10  2  0
  8 10  1  0
  6 11  1  0
  9 12  1  0
  9 13  2  0
 16 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source_Id>
D07779

> <Synonyms>
Deanol acetamidobenzoate
 Deanol 4-acetamidobenzoate
 Bimanol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deanol acetamidobenzoate

> <Canonical_Smiles>
CN(C)CCO.CC(=Nc1ccc(cc1)C(=O)O)O

> <MMDid>
35567

> <Molecular_Formula>
C13H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.142308

$$$$

  SciTegic01210910592D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  8 19  1  0
 10 20  1  0
  1 21  1  0
 12 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 22 27  2  0
 17 28  1  0
 23 28  2  0
 18 29  1  0
 21 29  1  0
 19 30  1  0
 24 30  1  0
 20 31  1  0
 25 31  1  0
 21 32  2  0
 22 33  1  0
 23 34  1  0
 24 35  2  0
 25 36  2  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
M  END
> <Source_Id>
D07780

> <Synonyms>
Deferoxamine hydrochloride (USAN)
 Desferal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deferoxamine hydrochloride (USAN)

> <Canonical_Smiles>
Cl.CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

> <MMDid>
35568

> <Molecular_Formula>
C25H49ClN6O8

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.33004171

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 18  2  1  1
  9 19  2  0
 10 19  1  0
 13 19  1  0
 11 20  2  0
 15 20  1  0
 12 21  2  0
 16 21  1  0
 20 21  1  0
 15 22  1  0
 16 22  1  0
 23 14  1  1
 17 24  1  0
 18 25  1  0
 23 26  1  0
 18 27  1  0
 23 27  1  0
 17 28  1  0
 22 28  1  0
 25 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  2  0
 26 32  2  0
  3 33  1  0
 26 33  1  0
M  END
> <Source_Id>
D07781

> <Synonyms>
Delapril  (INN)
 Delaket (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delapril  (INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N(CC(=O)O)C2Cc3ccccc3C2

> <MMDid>
35569

> <Molecular_Formula>
C26H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.231123

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  1 12  1  0
  4 13  1  0
 10 13  1  0
 14 11  1  1
 15  5  1  1
 14 15  1  0
 16  6  1  1
 14 16  1  0
 10 17  2  0
 11 18  2  0
 17 18  1  0
 19  2  1  1
  7 19  1  0
 15 19  1  0
 17 19  1  0
 20  3  1  1
  8 20  1  0
 16 20  1  0
  9 21  1  0
 12 21  1  0
 20 21  1  0
 18 22  1  0
 12 23  2  0
 13 24  2  0
 21 25  1  1
M  END
> <Source_Id>
D07783

> <Synonyms>
Delmadinone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delmadinone (INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
35570

> <Molecular_Formula>
C21H25ClO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.14922271

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  9  1  0
  7  9  2  0
  3 10  2  0
  7 11  1  0
  4 12  2  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
  8 14  1  0
 10 15  1  0
 11 15  1  0
  9 16  1  0
 12 17  1  0
  8 18  1  0
 15 18  2  0
 13 19  1  0
 14 19  2  0
 14 20  1  0
M  END
> <Source_Id>
D07784

> <Synonyms>
Delorazepam (INN)
 Dadumir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Delorazepam (INN)

> <Canonical_Smiles>
OC1=Nc2ccc(Cl)cc2C(=NC1)c3ccccc3Cl

> <MMDid>
35571

> <Molecular_Formula>
C15H10Cl2N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.01701842

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 14  1  0
 11 14  2  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 17 12  1  1
 18 13  1  1
 14 18  1  0
 12 19  2  0
 17 20  1  0
 20 21  1  1
  1 22  1  0
  2 22  1  0
 17 22  1  0
 20 22  1  0
 19 23  1  0
 19 24  1  0
 13 25  3  0
 21 26  2  0
 15 27  1  0
 16 27  1  0
 18 28  1  0
 21 28  1  0
M  END
> <Source_Id>
D07785

> <Synonyms>
Deltamethrin (BAN)
 Scalibor [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deltamethrin (BAN)

> <Canonical_Smiles>
CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2

> <MMDid>
35572

> <Molecular_Formula>
C22H19Br2NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.9731692

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  6 12  1  0
  8 13  1  0
 12 13  2  0
  9 14  1  0
 12 15  1  0
  7 16  1  0
 10 16  1  1
 11 17  1  1
 13 18  1  0
M  END
> <Source_Id>
D07786

> <Synonyms>
Dembrexine (INN)
 Sputolosin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dembrexine (INN)

> <Canonical_Smiles>
O[C@@H]1CC[C@H](CC1)NCc2cc(Br)cc(Br)c2O

> <MMDid>
35573

> <Molecular_Formula>
C13H17Br2NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.9626042

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 13 19  1  0
 14 20  1  0
 17 20  1  0
 16 21  2  0
 18 21  1  0
 11 22  2  0
 16 23  1  0
 17 24  2  0
 18 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D07789

> <Synonyms>
Denotivir (INN)
 Polvir (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Denotivir (INN)

> <Canonical_Smiles>
Cc1nsc(N=C(O)c2ccccc2)c1C(=O)Nc3ccc(Cl)cc3

> <MMDid>
35574

> <Molecular_Formula>
C18H14ClN3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.04952571

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 13  1  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
 11 17  1  0
 12 18  1  0
 14 18  1  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 15 20  1  0
  8 21  2  0
 16 21  1  0
  9 22  2  0
 17 22  1  0
 21 23  1  0
 22 23  1  0
  1 24  1  0
 18 24  1  0
 19 24  1  0
 20 25  1  0
 23 25  1  0
 26 28  1  0
 27 29  1  0
 26 31  1  0
 27 31  1  0
 30 31  1  0
 28 32  2  0
 28 33  1  0
 29 34  2  0
 29 35  1  0
 30 36  2  0
 30 37  1  0
 31 38  1  0
M  END
> <Source_Id>
D07790

> <Synonyms>
Deptropine citrate
 Deptropine FNA (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deptropine citrate

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
35575

> <Molecular_Formula>
C29H35NO8

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.236269

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 13  1  0
 11 13  2  0
  7 14  1  0
 11 14  1  0
 15  4  1  1
 16  5  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
  6 18  1  0
 12 19  1  0
 18 19  1  1
 20  1  1  1
  9 20  1  0
 13 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 16 21  1  0
 18 21  1  0
 12 22  1  0
 14 23  2  0
 19 24  2  0
M  END
> <Source_Id>
D07792

> <Synonyms>
Desoxycortone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Desoxycortone (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2C(=O)CO

> <MMDid>
35576

> <Molecular_Formula>
C21H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.219495

$$$$

  SciTegic01210910592D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 14 16  1  0
 15 16  1  0
 17  5  1  1
 18 12  1  1
 17 18  1  0
 10 19  2  0
 11 20  2  0
 19 20  1  0
 21 12  1  1
 22 13  1  1
 18 23  1  0
 22 23  1  0
 21 24  1  0
 23 25  1  0
 17 26  1  0
 27 13  1  1
 19 27  1  0
 24 27  1  0
 25 27  1  0
  4 28  1  0
 20 28  1  0
 24 28  1  1
  6 29  1  0
  7 29  1  0
 14 29  1  0
 15 30  1  0
 21 30  1  0
 22 30  1  0
 26 30  1  0
 16 31  1  0
 25 32  1  1
 26 33  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 34 38  1  1
 35 39  1  1
 36 40  2  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
M  CHG  2  30   1  41  -1
M  END
> <Source_Id>
D07794

> <Synonyms>
Detajmium bitartrate (INN)
 Detajmium bitartrate hydrate
 Tachmalcor (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Detajmium bitartrate (INN)

> <Canonical_Smiles>
O.CC[C@H]1[C@H](O)[N+]2(CC(O)CN(CC)CC)[C@@H]3C[C@]45[C@@H](O)C3[C@@H]1C[C@@H]2[C@H]4N(C)c6ccccc56.O[C@@H]([C@H](O)C(=O)[O-])C(=O)O

> <MMDid>
35577

> <Molecular_Formula>
C31H49N3O10

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.341797

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  1  9  1  0
  4  9  1  0
  2 10  1  0
  9 10  2  0
  5 11  2  0
  6 11  1  0
 10 11  1  0
  6 12  1  0
  7 12  2  0
  7 13  1  0
  8 13  2  0
  8 14  1  0
 12 14  1  0
M  END
> <Source_Id>
D07795

> <Synonyms>
Detomidine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Detomidine (INN)

> <Canonical_Smiles>
Cc1cccc(Cc2cnc[nH]2)c1C

> <MMDid>
35578

> <Molecular_Formula>
C12H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.115698

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  2  0
 13  1  1  1
  9 13  1  0
  2 14  1  0
  5 15  1  0
 10 15  2  0
  7 16  1  0
 10 16  1  0
 17  6  1  1
 18  9  1  1
 17 18  1  0
 11 19  1  0
 12 20  1  0
 21  3  1  1
  8 21  1  0
 15 21  1  0
 22  4  1  1
 11 22  1  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
 21 23  1  0
 13 24  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 16 27  2  0
 19 28  1  1
 20 29  2  0
 24 30  1  1
 12 31  1  0
 14 31  1  0
M  END
> <Source_Id>
D07796

> <Synonyms>
Dexamethasone 21-acetate
 Dexamethasone acetate anhydrous
 Decaject-L.A. (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone 21-acetate

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

> <MMDid>
35579

> <Molecular_Formula>
C24H31FO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.2104682

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
 16  1  1  1
 12 16  1  0
  7 17  2  0
  8 17  1  0
  4 18  1  0
 13 18  2  0
  6 19  1  0
 13 19  1  0
 20  5  1  1
 21 12  1  1
 20 21  1  0
 14 22  1  0
 15 23  1  0
 17 24  1  0
 25  2  1  1
  9 25  1  0
 18 25  1  0
 26  3  1  1
 14 26  1  0
 21 26  1  0
 20 27  1  0
 22 27  1  0
 25 27  1  0
 16 28  1  0
 23 28  1  0
 26 28  1  0
 27 29  1  1
 10 30  2  0
 11 30  1  0
 19 31  2  0
 22 32  1  1
 23 33  2  0
 24 34  2  0
 28 35  1  1
 15 36  1  0
 24 36  1  0
M  END
> <Source_Id>
D07797

> <Synonyms>
Dexamethasone isonicotinate
 Dexamethasone 21-isonicotinate
 Voren [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone isonicotinate

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c5ccncc5

> <MMDid>
35580

> <Molecular_Formula>
C28H32FNO6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.2213672

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
 31 32  1  0
M  CHG  2  28  -1  33   1
M  END
> <Source_Id>
D07798

> <Synonyms>
Dexamethasone sodium hemisulfate
 Dexamethasone 21-sodium sulfate
 Colircusi Dexametasona (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone sodium hemisulfate

> <Canonical_Smiles>
[Na+].C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(=O)(=O)[O-]

> <MMDid>
35581

> <Molecular_Formula>
C22H28FNaO8S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.1386642

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  2  0
 16  1  1  1
 11 16  1  0
  7 17  1  0
 12 17  2  0
  9 18  1  0
 12 18  1  0
 19  8  1  1
 20 11  1  1
 19 20  1  0
 13 21  1  0
 15 22  1  0
 14 23  1  0
  2 24  1  0
  3 24  1  0
  4 24  1  0
 14 24  1  0
 25  5  1  1
 10 25  1  0
 17 25  1  0
 26  6  1  1
 13 26  1  0
 20 26  1  0
 19 27  1  0
 21 27  1  0
 25 27  1  0
 16 28  1  0
 22 28  1  0
 26 28  1  0
 27 29  1  1
 18 30  2  0
 21 31  1  1
 22 32  2  0
 23 33  2  0
 28 34  1  1
 15 35  1  0
 23 35  1  0
M  END
> <Source_Id>
D07799

> <Synonyms>
Dexamethasone 21-tebutate
 Dexamethasone tertiary butyl acetate
 Dexamedium [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexamethasone 21-tebutate

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(C)(C)C

> <MMDid>
35582

> <Molecular_Formula>
C28H39FO6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.2730682

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 11  1  0
 10 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
 13 15  1  0
  5 16  2  0
 15 16  1  0
 14 17  1  0
 11 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
M  END
> <Source_Id>
D07803

> <Synonyms>
Dexchlorpheniramine (INN)
 Dapriton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexchlorpheniramine (INN)

> <Canonical_Smiles>
CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2

> <MMDid>
35583

> <Molecular_Formula>
C16H19ClN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.12367571

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 18  2  0
  8 18  1  0
 17 18  1  0
  9 19  2  0
 10 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 23  1  0
 23 19  1  1
 20 23  1  0
 22 23  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 16 25  1  0
 17 25  1  0
 21 26  1  0
 22 27  2  0
M  END
> <Source_Id>
D07804

> <Synonyms>
Dexetimide hydrochloride
 Tremblex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexetimide hydrochloride

> <Canonical_Smiles>
Cl.OC1=NC(=O)[C@@](CC1)(C2CCN(Cc3ccccc3)CC2)c4ccccc4

> <MMDid>
35584

> <Molecular_Formula>
C23H27ClN2O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.17610571

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  9  2  1  1
  7  9  1  0
  5 10  1  0
  7 10  1  0
  8 10  2  0
  6 11  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
  9 16  1  0
M  END
> <Source_Id>
D07805

> <Synonyms>
Dexfenfluramine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexfenfluramine (INN)

> <Canonical_Smiles>
CCN[C@H](C)Cc1cccc(c1)C(F)(F)F

> <MMDid>
35585

> <Molecular_Formula>
C12H16F3N

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.1234836

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 11  1  0
 12  9  1  1
 13 11  1  1
 12 13  1  0
 13 14  1  0
 10 15  1  0
 12 15  1  0
 14 16  2  0
  1 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D07806

> <Synonyms>
Dexmethylphenidate (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexmethylphenidate (INN)

> <Canonical_Smiles>
COC(=O)[C@H]([C@@H]1CCCCN1)c2ccccc2

> <MMDid>
35586

> <Molecular_Formula>
C14H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.141579

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  7  1  1  1
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 13  1  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
  5 15  1  0
  6 15  1  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
 10 18  1  0
 11 19  2  0
M  END
> <Source_Id>
D07807

> <Synonyms>
Dexrazoxane hydrochloride
 Dexrazoxane (TN)
 Totect (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dexrazoxane hydrochloride

> <Canonical_Smiles>
Cl.C[C@H](CN1CC(=NC(=O)C1)O)N2CC(=NC(=O)C2)O

> <MMDid>
35587

> <Molecular_Formula>
C11H17ClN4O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.09383371

$$$$

  SciTegic01210910592D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  8  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 16 18  1  0
 17 19  1  0
 21  1  1  1
 20 21  1  0
 10 22  2  0
 11 22  1  0
 12 23  2  0
 13 23  1  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
 24 25  1  0
 16 26  1  0
 17 26  1  0
 20 26  1  0
 14 27  1  0
 15 27  1  0
 24 27  1  0
 24 28  2  0
 18 29  1  0
 19 29  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 30 34  1  1
 31 35  1  1
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
M  END
> <Source_Id>
D07808

> <Synonyms>
Dextromoramide tartrate
 Palfium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextromoramide tartrate

> <Canonical_Smiles>
C[C@@H](CN1CCOCC1)C(C(=O)N2CCCC2)(c3ccccc3)c4ccccc4.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
35588

> <Molecular_Formula>
C29H38N2O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.262818

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 18  2  1  1
 17 18  1  0
 12 19  2  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 22 16  1  1
 18 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 25  1  0
M  END
> <Source_Id>
D07809

> <Synonyms>
Dextropropoxyphene (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dextropropoxyphene (INN)

> <Canonical_Smiles>
CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)CN(C)C)c2ccccc2

> <MMDid>
35589

> <Molecular_Formula>
C22H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.219829

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  5  7  2  0
  8  9  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
 10 13  1  0
 14  5  1  1
 15 10  1  1
 14 15  1  0
  6 16  1  0
  7 17  1  0
 13 18  2  0
 16 19  2  0
 18 19  1  0
 17 20  1  0
 21  8  1  1
 14 21  1  0
 18 21  1  0
 20 21  1  0
  3 22  1  0
  9 22  1  0
 15 22  1  0
 11 23  2  0
 12 24  2  0
 11 25  1  0
 16 25  1  0
 12 26  1  0
 17 26  1  1
 19 27  1  0
 20 27  1  1
M  END
> <Source_Id>
D07810

> <Synonyms>
Diacetylmorphine hydrochloride
 Diamorphine hydrochloride
 Heroin hydrochloride
 Diamorphine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diacetylmorphine hydrochloride

> <Canonical_Smiles>
Cl.CN1CC[C@]23[C@@H]4Oc5c(OC(=O)C)ccc(C[C@H]1[C@H]2C=C[C@H]4OC(=O)C)c35

> <MMDid>
35590

> <Molecular_Formula>
C21H24ClNO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.13430171

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  3  9  1  0
 10  5  1  1
 10 12  1  0
 11 12  1  0
 11 13  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 14 16  1  0
  7 17  1  0
 13 18  1  0
  4 19  1  0
  7 20  1  1
  8 21  1  1
  9 22  1  1
 11 23  1  1
  5 24  1  0
 12 25  1  1
 13 26  1  1
 14 27  1  1
  6 28  1  0
 17 28  1  0
 10 29  1  0
 18 29  1  0
 15 30  1  1
 17 30  1  1
 16 31  1  1
 18 31  1  1
M  END
> <Source_Id>
D07811

> <Synonyms>
Dibekacin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibekacin (INN)

> <Canonical_Smiles>
NC[C@H]1CC[C@H](N)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1

> <MMDid>
35591

> <Molecular_Formula>
C18H37N5O8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.264215

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 14 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
 14 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
  3 20  1  0
 15 20  1  0
 16 20  1  0
 13 21  1  0
 17 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
D07812

> <Synonyms>
Dibenzepin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibenzepin (INN)

> <Canonical_Smiles>
CN(C)CCN1C(=O)c2ccccc2N(C)c3ccccc13

> <MMDid>
35592

> <Molecular_Formula>
C18H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.168462

$$$$

  SciTegic01210910592D

 39 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2 10  1  0
  8 10  2  0
  3 11  1  0
  9 11  2  0
  8 12  1  0
  9 13  1  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 13 15  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
  6 24  1  0
 14 24  1  0
  7 25  1  0
 15 25  1  0
 26 27  1  0
 26 28  1  0
 27 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  2  0
 33 34  1  0
 33 35  1  0
 34 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
D07813

> <Synonyms>
Dibrompropamidine isetionate
 Brolene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dibrompropamidine isetionate

> <Canonical_Smiles>
NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(=N)N)c(Br)c1.OCCS(=O)(=O)O.OCCS(=O)(=O)O

> <MMDid>
35593

> <Molecular_Formula>
C21H30Br2N4O10S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.9770132

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  6  1  1
 15  4  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18  1  1  1
  7 18  1  0
 12 18  1  0
 19  2  1  1
 10 19  1  0
 14 19  1  0
  8 20  1  0
 17 20  1  0
 19 20  1  0
 15 21  1  0
 16 21  1  0
 18 21  1  0
 16 22  1  1
 21 23  1  1
 11 24  1  0
 13 25  2  0
 17 26  2  0
 20 27  1  1
M  END
> <Source_Id>
D07814

> <Synonyms>
Dichlorisone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dichlorisone (INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](Cl)[C@@]3(Cl)[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
35594

> <Molecular_Formula>
C21H26Cl2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.12081542

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  1  0
  1 13  1  0
  4 14  1  0
 10 14  2  0
  6 15  1  0
 10 15  1  0
 16  7  1  1
 17  5  1  1
 16 17  1  0
 11 18  1  0
 12 19  1  0
 20  2  1  1
  8 20  1  0
 14 20  1  0
 21  3  1  1
 11 21  1  0
 16 21  1  0
  9 22  1  0
 19 22  1  0
 21 22  1  0
 17 23  1  0
 18 23  1  0
 20 23  1  0
 18 24  1  1
 23 25  1  1
 13 26  2  0
 15 27  2  0
 19 28  2  0
 22 29  1  1
 12 30  1  0
 13 30  1  0
M  END
> <Source_Id>
D07815

> <Synonyms>
Dichlorisone acetate
 Dichlorisone 21-acetate
 Dermaren (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dichlorisone acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]12C

> <MMDid>
35595

> <Molecular_Formula>
C23H28Cl2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.13138042

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  9 12  1  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 24  1  0
M  END
> <Source_Id>
D07817

> <Synonyms>
Diclofenac diethylamine
 Voltaren Emulgel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diclofenac diethylamine

> <Canonical_Smiles>
CCNCC.OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <MMDid>
35596

> <Molecular_Formula>
C18H22Cl2N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.10583342

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  9 12  1  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 24 25  1  0
 22 26  1  0
 23 26  1  0
 24 26  1  0
 25 27  1  0
M  END
> <Source_Id>
D07818

> <Synonyms>
Diclofenac hydroxyethylpyrrolidine
 Flector (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diclofenac hydroxyethylpyrrolidine

> <Canonical_Smiles>
OCCN1CCCC1.OC(=O)Cc2ccccc2Nc3c(Cl)cccc3Cl

> <MMDid>
35597

> <Molecular_Formula>
C20H24Cl2N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.11639842

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 16 18  1  0
  3 19  1  0
  4 19  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D07823

> <Synonyms>
Deithazine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Deithazine (INN)

> <Canonical_Smiles>
CCN(CC)CCN1c2ccccc2Sc3ccccc13

> <MMDid>
35598

> <Molecular_Formula>
C18H22N2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.150369

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
M  END
> <Source_Id>
D07824

> <Synonyms>
Diethylamine salicylate
 Algesal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diethylamine salicylate

> <Canonical_Smiles>
CCNCC.OC(=O)c1ccccc1O

> <MMDid>
35599

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210910592D

 32 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
 14 18  1  0
 17 18  2  0
 15 25  1  0
 16 26  1  0
 19 27  1  0
 20 27  1  0
 21 27  2  0
 25 27  1  0
 22 28  1  0
 23 28  1  0
 24 28  2  0
 26 28  1  0
M  CHG  8  19  -1  20  -1  22  -1  23  -1  29   1  30   1  31   1  32   1
M  END
> <Source_Id>
D07826

> <Synonyms>
Diethylstilbestrol diphosphate tetrasodium salt
 Stilphostrol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diethylstilbestrol diphosphate tetrasodium salt

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].CC\C(=C(\CC)/c1ccc(OP(=O)([O-])[O-])cc1)\c2ccc(OP(=O)([O-])[O-])cc2

> <MMDid>
35600

> <Molecular_Formula>
C18H18Na4O8P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.006774

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 11  1  1  1
  6 11  1  0
  4 12  1  0
  7 12  1  0
 13  6  1  1
 14  8  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 19  2  1  1
  5 19  1  0
 15 19  1  0
 20  3  1  1
  9 20  1  0
 13 20  1  0
 14 21  1  0
 17 21  1  0
 19 21  1  0
 11 22  1  0
 18 22  1  0
 20 22  1  0
 16 23  1  1
 21 24  1  1
 10 25  1  0
 12 26  2  0
 17 27  1  1
 18 28  2  0
 22 29  1  1
M  END
> <Source_Id>
D07827

> <Synonyms>
Diflorasone (INN)
 Murode (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflorasone (INN)

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
35601

> <Molecular_Formula>
C22H28F2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1904814

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  2 10  1  0
  3 11  2  0
 10 12  2  0
 11 12  1  0
 12 13  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
  9 18  1  0
 14 18  1  0
 13 19  2  0
 14 19  1  0
 13 20  1  0
 14 21  2  0
M  END
> <Source_Id>
D07829

> <Synonyms>
Diflubenzuron

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diflubenzuron

> <Canonical_Smiles>
OC(=NC(=O)Nc1ccc(Cl)cc1)c2c(F)cccc2F

> <MMDid>
35602

> <Molecular_Formula>
C14H9ClF2N2O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.03206211

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
 13 14  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
D07830

> <Synonyms>
Dihydralazine sulfate
 Dihydralazine hydrogen sulfate
 Nepresol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydralazine sulfate

> <Canonical_Smiles>
NN=C1NNC(=NN)c2ccccc12.OS(=O)(=O)O

> <MMDid>
35603

> <Molecular_Formula>
C8H12N6O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.064075

$$$$

  SciTegic01210910592D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
M  END
> <Source_Id>
D07831

> <Synonyms>
Dihydrocodeine (INN)
 Remedacen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrocodeine (INN)

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CC[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35604

> <Molecular_Formula>
C18H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.167794

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 23 24  3  0
 23 25  1  0
M  END
> <Source_Id>
D07832

> <Synonyms>
Dihydrocodeine thiocyanate
 Paracodin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrocodeine thiocyanate

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CC[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.SC#N

> <MMDid>
35605

> <Molecular_Formula>
C19H24N2O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.150764

$$$$

  SciTegic01210910592D

 50 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 20  1  0
  2 20  1  0
  9 21  2  0
 10 21  1  0
 15 21  1  0
 17 22  1  0
 18 22  2  0
 16 23  1  0
 19 23  1  0
 11 24  1  0
 25 16  1  1
 24 25  1  0
 12 26  2  0
 27 17  1  1
 25 27  1  0
 28 15  1  1
 29 13  1  1
 22 30  1  0
 24 30  2  0
 26 30  1  0
 23 31  1  1
 28 32  1  0
 20 34  1  0
 33 34  1  0
 29 35  1  0
 18 36  1  0
 26 36  1  0
 31 37  2  0
 34 37  1  1
  3 38  1  0
 19 38  1  0
 27 38  1  0
 14 39  1  0
 29 39  1  0
 32 39  1  0
 28 40  1  0
 33 40  1  0
 35 40  1  0
 31 41  1  0
 32 42  2  0
 33 43  2  0
 35 44  1  1
 34 45  1  0
 35 45  1  0
 46 50  1  0
 47 50  1  0
 48 50  2  0
 49 50  2  0
M  END
> <Source_Id>
D07833

> <Synonyms>
Dihydroergocristine mesilate (BAN)
 Diertine (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergocristine mesilate (BAN)

> <Canonical_Smiles>
CC(C)[C@]1(O[C@@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)N2C1=O)N=C(O)[C@H]5C[C@@H]6[C@H](Cc7c[nH]c8cccc6c78)N(C)C5.CS(=O)(=O)O

> <MMDid>
35606

> <Molecular_Formula>
C36H45N5O8S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
707.298886

$$$$

  SciTegic01210910592D

 45 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  1 20  1  0
  2 20  1  0
  9 21  2  0
 10 21  1  0
 15 21  1  0
 17 22  1  0
 18 22  2  0
 16 23  1  0
 19 23  1  0
 11 24  1  0
 25 16  1  1
 24 25  1  0
 12 26  2  0
 27 17  1  1
 25 27  1  0
 28 15  1  1
 29 13  1  1
 22 30  1  0
 24 30  2  0
 26 30  1  0
 23 31  1  1
 28 32  1  0
 20 34  1  0
 33 34  1  0
 29 35  1  0
 18 36  1  0
 26 36  1  0
 31 37  2  0
 34 37  1  1
  3 38  1  0
 19 38  1  0
 27 38  1  0
 14 39  1  0
 29 39  1  0
 32 39  1  0
 28 40  1  0
 33 40  1  0
 35 40  1  0
 31 41  1  0
 32 42  2  0
 33 43  2  0
 35 44  1  1
 34 45  1  0
 35 45  1  0
M  END
> <Source_Id>
D07834

> <Synonyms>
Dihydroergocristine (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergocristine (BAN)

> <Canonical_Smiles>
CC(C)[C@]1(O[C@@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)N2C1=O)N=C(O)[C@H]5C[C@@H]6[C@H](Cc7c[nH]c8cccc6c78)N(C)C5

> <MMDid>
35607

> <Molecular_Formula>
C35H41N5O5

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.31077

$$$$

  SciTegic01210910592D

 42 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
  3 18  1  0
  4 18  1  0
 14 19  1  0
 15 19  2  0
 13 20  1  0
 16 20  1  0
  8 21  1  0
 22 13  1  1
 21 22  1  0
  9 23  2  0
 24 14  1  1
 22 24  1  0
 25 12  1  1
 26 10  1  1
 19 27  1  0
 21 27  2  0
 23 27  1  0
 20 28  1  1
 25 29  1  0
 18 31  1  0
 30 31  1  0
 26 32  1  0
 15 33  1  0
 23 33  1  0
 28 34  2  0
 31 34  1  1
  5 35  1  0
 16 35  1  0
 24 35  1  0
 11 36  1  0
 26 36  1  0
 29 36  1  0
 25 37  1  0
 30 37  1  0
 32 37  1  0
 28 38  1  0
 29 39  2  0
 30 40  2  0
 32 41  1  1
 31 42  1  0
 32 42  1  0
M  END
> <Source_Id>
D07835

> <Synonyms>
Dihydroergocryptine

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergocryptine

> <Canonical_Smiles>
CC(C)C[C@H]1N2C(=O)[C@@](O[C@@]2(O)[C@H]3CCCN3C1=O)(N=C(O)[C@H]4C[C@@H]5[C@H](Cc6c[nH]c7cccc5c67)N(C)C4)C(C)C

> <MMDid>
35608

> <Molecular_Formula>
C32H43N5O5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.32642

$$$$

  SciTegic01210910592D

 47 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
  3 18  1  0
  4 18  1  0
 14 19  1  0
 15 19  2  0
 13 20  1  0
 16 20  1  0
  8 21  1  0
 22 13  1  1
 21 22  1  0
  9 23  2  0
 24 14  1  1
 22 24  1  0
 25 12  1  1
 26 10  1  1
 19 27  1  0
 21 27  2  0
 23 27  1  0
 20 28  1  1
 25 29  1  0
 18 31  1  0
 30 31  1  0
 26 32  1  0
 15 33  1  0
 23 33  1  0
 28 34  2  0
 31 34  1  1
  5 35  1  0
 16 35  1  0
 24 35  1  0
 11 36  1  0
 26 36  1  0
 29 36  1  0
 25 37  1  0
 30 37  1  0
 32 37  1  0
 28 38  1  0
 29 39  2  0
 30 40  2  0
 32 41  1  1
 31 42  1  0
 32 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
D07836

> <Synonyms>
Dihydroergocryptine mesilate
 Almirid (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergocryptine mesilate

> <Canonical_Smiles>
CC(C)C[C@H]1N2C(=O)[C@@](O[C@@]2(O)[C@H]3CCCN3C1=O)(N=C(O)[C@H]4C[C@@H]5[C@H](Cc6c[nH]c7cccc5c67)N(C)C4)C(C)C.CS(=O)(=O)O

> <MMDid>
35609

> <Molecular_Formula>
C33H47N5O8S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
673.314536

$$$$

  SciTegic01210910592D

 43 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 19  2  0
  9 19  1  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 15 21  1  0
 18 21  1  0
 10 22  1  0
 23 15  1  1
 22 23  1  0
 11 24  2  0
 25 16  1  1
 23 25  1  0
 26 14  1  1
 27 12  1  1
 20 28  1  0
 22 28  2  0
 24 28  1  0
 21 29  1  1
 26 30  1  0
 32  1  1  1
 31 32  1  0
 27 33  1  0
 17 34  1  0
 24 34  1  0
 29 35  2  0
 32 35  1  0
  2 36  1  0
 18 36  1  0
 25 36  1  0
 13 37  1  0
 27 37  1  0
 30 37  1  0
 26 38  1  0
 31 38  1  0
 33 38  1  0
 29 39  1  0
 30 40  2  0
 31 41  2  0
 33 42  1  1
 32 43  1  0
 33 43  1  0
M  END
> <Source_Id>
D07837

> <Synonyms>
Dihydroergotamine (INN)
 Neomigran (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergotamine (INN)

> <Canonical_Smiles>
CN1C[C@H](C[C@@H]2[C@@H]1Cc3c[nH]c4cccc2c34)C(=N[C@]5(C)O[C@@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O)O

> <MMDid>
35610

> <Molecular_Formula>
C33H37N5O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.27947

$$$$

  SciTegic01210910592D

 96109  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 19  2  0
  9 19  1  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 15 21  1  0
 18 21  1  0
 10 22  1  0
 23 15  1  1
 22 23  1  0
 11 24  2  0
 25 16  1  1
 23 25  1  0
 26 14  1  1
 27 12  1  1
 20 28  1  0
 22 28  2  0
 24 28  1  0
 21 29  1  1
 26 30  1  0
 32  1  1  1
 31 32  1  0
 27 33  1  0
 17 34  1  0
 24 34  1  0
 29 35  2  0
 32 35  1  0
  2 36  1  0
 18 36  1  0
 25 36  1  0
 13 37  1  0
 27 37  1  0
 30 37  1  0
 26 38  1  0
 31 38  1  0
 33 38  1  0
 29 39  1  0
 30 40  2  0
 31 41  2  0
 33 42  1  1
 32 43  1  0
 33 43  1  0
 46 47  2  0
 46 48  1  0
 47 51  1  0
 48 52  2  0
 49 53  2  0
 49 54  1  0
 50 55  1  0
 50 56  1  0
 51 62  2  0
 52 62  1  0
 57 62  1  0
 59 63  1  0
 60 63  2  0
 58 64  1  0
 61 64  1  0
 53 65  1  0
 66 58  1  1
 65 66  1  0
 54 67  2  0
 68 59  1  1
 66 68  1  0
 69 57  1  1
 70 55  1  1
 63 71  1  0
 65 71  2  0
 67 71  1  0
 64 72  1  1
 69 73  1  0
 75 44  1  1
 74 75  1  0
 70 76  1  0
 60 77  1  0
 67 77  1  0
 72 78  2  0
 75 78  1  0
 45 79  1  0
 61 79  1  0
 68 79  1  0
 56 80  1  0
 70 80  1  0
 73 80  1  0
 69 81  1  0
 74 81  1  0
 76 81  1  0
 72 82  1  0
 73 83  2  0
 74 84  2  0
 76 85  1  1
 75 86  1  0
 76 86  1  0
 87 88  1  0
 87 89  1  0
 88 90  1  0
 87 91  1  1
 88 92  1  1
 89 93  2  0
 89 94  1  0
 90 95  2  0
 90 96  1  0
M  END
> <Source_Id>
D07838

> <Synonyms>
Dihydroergotamine tartrate
 Divegal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydroergotamine tartrate

> <Canonical_Smiles>
CN1C[C@H](C[C@@H]2[C@@H]1Cc3c[nH]c4cccc2c34)C(=N[C@]5(C)O[C@@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O)O.CN9C[C@H](C[C@@H]%10[C@@H]9Cc%11c[nH]c%12cccc%10c%11%12)C(=N[C@]%13(C)O[C@@]%14(O)[C@H]%15CC
CN%15C(=O)[C@@H](Cc%16ccccc%16)N%14C%13=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
35611

> <Molecular_Formula>
C70H80N10O16

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1316.57538

$$$$

  SciTegic01210910592D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  6  3  1  1
  6 10  1  0
  7 11  1  0
  8 11  1  0
  7 12  1  0
  9 13  1  0
 10 13  1  0
 12 14  1  0
  8 15  1  0
 14 15  1  0
  9 17  1  0
 16 18  1  0
  4 21  1  0
  5 21  1  0
 16 21  1  0
 19 22  2  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
  2 26  1  0
  9 26  1  1
  7 27  1  1
 19 27  1  0
  8 28  1  1
 20 28  1  0
  3 29  1  0
  4 30  1  0
 10 31  1  1
 11 32  1  1
 12 33  1  1
 13 34  1  1
 14 35  1  1
 21 36  1  1
  5 37  1  0
 18 37  1  0
  6 38  1  0
 17 38  1  0
 15 39  1  1
 18 39  1  1
 16 40  1  1
 17 40  1  1
M  END
> <Source_Id>
D07840

> <Synonyms>
Dihydrostreptomycin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dihydrostreptomycin (INN)

> <Canonical_Smiles>
CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@H](C)[C@]2(O)CO

> <MMDid>
35612

> <Molecular_Formula>
C21H41N7O12

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.281323

$$$$

  SciTegic01210910592D

  8  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
D07842

> <Synonyms>
Diisopropylamine
 Disotat (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diisopropylamine

> <Canonical_Smiles>
Cl.CC(C)NC(C)C

> <MMDid>
35613

> <Molecular_Formula>
C6H16ClN

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.09712671

$$$$

  SciTegic01210910592D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
  8 16  1  0
  9 17  1  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
 18 24  1  0
 19 25  2  0
 20 26  1  0
 21 27  2  0
 24 28  2  0
 25 28  1  0
 26 29  2  0
 27 29  1  0
 22 30  1  0
 23 31  1  0
 10 32  1  0
 12 32  1  0
 14 32  1  0
 11 33  1  0
 13 33  1  0
 15 33  1  0
 30 34  2  0
 31 35  2  0
  1 36  1  0
 24 36  1  0
  2 37  1  0
 25 37  1  0
  3 38  1  0
 26 38  1  0
  4 39  1  0
 27 39  1  0
  5 40  1  0
 28 40  1  0
  6 41  1  0
 29 41  1  0
 16 42  1  0
 30 42  1  0
 17 43  1  0
 31 43  1  0
M  END
> <Source_Id>
D07843

> <Synonyms>
Dilazep (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dilazep (INN)

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2

> <MMDid>
35614

> <Molecular_Formula>
C31H44N2O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.299598

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  6 12  1  0
  9 12  1  0
  7 13  1  0
  9 14  2  0
M  END
> <Source_Id>
D07844

> <Synonyms>
Diloxanide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diloxanide (INN)

> <Canonical_Smiles>
CN(C(=O)C(Cl)Cl)c1ccc(O)cc1

> <MMDid>
35615

> <Molecular_Formula>
C9H9Cl2NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.00103442

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  1 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
 21 16  1  1
 20 21  1  0
 20 22  1  0
  2 23  1  0
  3 23  1  0
 13 23  1  0
 14 24  1  0
 18 24  1  0
 22 24  1  0
 15 25  2  0
 22 26  2  0
  4 27  1  0
 17 27  1  0
 15 28  1  0
 20 28  1  1
 19 29  1  0
 21 29  1  0
M  END
> <Source_Id>
D07845

> <Synonyms>
Diltiazem (INN)
 Surazem (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diltiazem (INN)

> <Canonical_Smiles>
COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C

> <MMDid>
35616

> <Molecular_Formula>
C22H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.161329

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1  8  1  0
  6  8  2  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
  9 15  1  0
  3 16  1  0
 11 16  1  0
M  END
> <Source_Id>
D07846

> <Synonyms>
Dimecrotic acid (INN)
 Molnia (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimecrotic acid (INN)

> <Canonical_Smiles>
COc1ccc(\C(=C\C(=O)O)\C)c(OC)c1

> <MMDid>
35617

> <Molecular_Formula>
C12H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.08921

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 11 17  1  0
 16 17  2  0
 13 18  1  0
 15 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  2  0
 16 20  1  0
  2 21  1  0
  3 21  1  0
 12 21  1  0
 18 22  2  0
  4 23  1  0
 17 23  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
D07847

> <Synonyms>
Dimefline (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimefline (INN)

> <Canonical_Smiles>
COc1ccc2C(=O)C(=C(Oc2c1CN(C)C)c3ccccc3)C

> <MMDid>
35618

> <Molecular_Formula>
C20H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.152144

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  9 10  1  0
  1 13  1  0
  6 13  1  0
 11 13  2  0
  7 14  1  0
 12 14  1  0
 15  5  1  1
 11 16  1  0
 14 16  2  0
 17 12  1  1
 15 17  1  0
 18  8  1  1
  9 18  1  0
 15 18  1  0
 16 18  1  0
  2 19  1  0
 10 19  1  0
 17 19  1  0
M  END
> <Source_Id>
D07848

> <Synonyms>
Dimemorfan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimemorfan (INN)

> <Canonical_Smiles>
CN1CC[C@]23CCCC[C@H]2[C@@H]1Cc4ccc(C)cc34

> <MMDid>
35619

> <Molecular_Formula>
C18H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.198699

$$$$

  SciTegic01210910592D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mg  0  2
  4  5  2  0
  1  8  1  0
  6  8  2  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
  9 15  1  0
  3 16  1  0
 11 16  1  0
 20 21  2  0
 17 24  1  0
 22 24  2  0
 20 25  1  0
 23 25  2  0
 21 26  1  0
 24 26  1  0
 23 27  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 25 31  1  0
 19 32  1  0
 27 32  1  0
M  CHG  3  14  -1  30  -1  33   2
M  END
> <Source_Id>
D07849

> <Synonyms>
Dimecrotic acid magnesium salt
 Hepadial (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimecrotic acid magnesium salt

> <Canonical_Smiles>
[Mg+2].COc1ccc(\C(=C\C(=O)[O-])\C)c(OC)c1.COc2ccc(\C(=C\C(=O)[O-])\C)c(OC)c2

> <MMDid>
35620

> <Molecular_Formula>
C24H26MgO8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
569.067238

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
  7 15  2  0
  8 16  2  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 15 21  1  0
 16 21  1  0
 19 21  1  0
 19 22  2  0
 12 23  1  0
 13 23  1  0
 14 24  1  0
 19 24  1  0
 17 25  1  0
 18 25  1  0
M  END
> <Source_Id>
D07850

> <Synonyms>
Dimethoxanate hydrochloride
 Atuss (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimethoxanate hydrochloride

> <Canonical_Smiles>
Cl.CN(C)CCOCCOC(=O)N1c2ccccc2Sc3ccccc13

> <MMDid>
35621

> <Molecular_Formula>
C19H23ClN2O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.11179171

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
D07852

> <Synonyms>
4-Dimethylaminophenol hydrochloride
 4-DMAP (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
4-Dimethylaminophenol hydrochloride

> <Canonical_Smiles>
Cl.CN(C)c1ccc(O)cc1

> <MMDid>
35622

> <Molecular_Formula>
C8H12ClNO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.06074171

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
  1 15  1  0
  8 16  2  0
 14 16  1  0
 11 17  1  0
 14 17  1  0
  9 18  2  0
 16 18  1  0
 10 19  2  0
 15 19  1  0
 15 20  1  0
 17 20  2  0
 18 20  1  0
 12 21  2  0
 19 21  1  0
  2 22  1  0
  3 22  1  0
 13 22  1  0
M  END
> <Source_Id>
D07853

> <Synonyms>
Dimetindene (INN)
 Dimethindene

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetindene (INN)

> <Canonical_Smiles>
CC(C1=C(CCN(C)C)Cc2ccccc12)c3ccccn3

> <MMDid>
35623

> <Molecular_Formula>
C20H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.193948

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
  1 14  1  0
 13 14  1  0
 10 15  1  0
 12 15  2  0
  8 16  2  0
 12 17  1  0
  9 18  2  0
 16 18  1  0
 11 19  1  0
 17 19  2  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
  4 21  1  0
  5 21  1  0
 13 22  1  0
 16 22  1  0
 17 22  1  0
 18 25  1  0
 19 25  1  0
 15 26  1  0
 21 26  1  0
 23 26  2  0
 24 26  2  0
M  END
> <Source_Id>
D07854

> <Synonyms>
Dimetotiazine (INN)
 Fonazine
 Migristene (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetotiazine (INN)

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccc(cc13)S(=O)(=O)N(C)C)N(C)C

> <MMDid>
35624

> <Molecular_Formula>
C19H25N3O2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.138819

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  4  6  2  0
  2  7  1  0
  4  7  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
M  END
> <Source_Id>
D07855

> <Synonyms>
Dimetridazole (INN)
 Alazol [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dimetridazole (INN)

> <Canonical_Smiles>
Cc1ncc(N(=O)=O)n1C

> <MMDid>
35625

> <Molecular_Formula>
C5H7N3O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.053827

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  5  1  0
  2  6  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  2  0
 11 15  2  0
 11 16  2  0
M  END
> <Source_Id>
D07857

> <Synonyms>
Dinitolmide (INN)
 D.O.T. (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dinitolmide (INN)

> <Canonical_Smiles>
Cc1c(cc(cc1N(=O)=O)N(=O)=O)C(=N)O

> <MMDid>
35626

> <Molecular_Formula>
C8H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.038572

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
 10  1  1  1
  3 11  1  0
  5 11  2  0
  6 12  2  0
  7 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  4 16  1  0
 13 16  2  0
  8 17  2  0
 11 17  1  0
  7 18  2  0
 19  9  1  1
 14 20  2  0
 15 20  1  0
 18 20  1  0
 10 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  2  0
 21 32  1  1
 22 33  1  1
 23 34  1  1
 24 35  1  1
 25 36  1  1
 26 37  1  1
  2 38  1  0
 16 38  1  0
  9 39  1  0
 27 39  1  1
 10 40  1  0
 27 40  1  0
 12 41  1  0
 28 41  1  1
 17 42  1  0
 18 42  1  0
 19 43  1  0
 28 43  1  0
M  END
> <Source_Id>
D07858

> <Synonyms>
Diosmin (INN)
 Daflon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diosmin (INN)

> <Canonical_Smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2

> <MMDid>
35627

> <Molecular_Formula>
C28H32O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.174125

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 16 22  1  0
 17 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
D07860

> <Synonyms>
Dioxopromethazine hydrochloride
 Prothanon gel (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dioxopromethazine hydrochloride

> <Canonical_Smiles>
Cl.CC(CN1c2ccccc2S(=O)(=O)c3ccccc13)N(C)C

> <MMDid>
35628

> <Molecular_Formula>
C17H21ClN2O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.10122671

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 16 19  1  0
 17 19  1  0
  1 20  1  0
 14 20  1  0
 15 20  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07862
DB01146

> <Synonyms>
Diphenylpyraline (INN)
Diphenylpyraline

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Diphenylpyraline (INN)

> <Canonical_Smiles>
CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

> <MMDid>
35629

> <Molecular_Formula>
C19H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.177964

$$$$

  SciTegic01210910592D

 31 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  8  9  1  0
 10 11  1  0
  4 15  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 13 18  1  0
 19 12  1  1
 16 20  2  0
 17 21  2  0
 20 21  1  0
  1 23  1  0
  2 23  1  0
 18 23  1  1
 24  8  1  1
 13 24  1  0
 19 24  1  0
 25 10  1  1
 20 25  1  0
 22 25  1  0
 24 25  1  0
  9 26  1  0
 18 26  1  0
 22 26  1  0
 11 27  1  0
 14 27  1  0
 19 27  1  0
 17 28  1  0
 23 29  1  0
  3 30  1  0
 26 30  1  1
 21 31  1  0
 22 31  1  1
M  END
> <Source_Id>
D07863

> <Synonyms>
Diprenorphine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diprenorphine (INN)

> <Canonical_Smiles>
CO[C@]12CC[C@@]3(C[C@H]1C(C)(C)O)[C@@H]4Cc5ccc(O)c6O[C@H]2[C@]3(CCN4CC7CC7)c56

> <MMDid>
35630

> <Molecular_Formula>
C26H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.256609

$$$$

  SciTegic01210910592D

 32 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  1  0
  6  7  2  0
  8  9  1  0
 10 11  1  0
  4 15  1  0
  5 15  1  0
 14 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 13 18  1  0
 19 12  1  1
 16 20  2  0
 17 21  2  0
 20 21  1  0
  1 23  1  0
  2 23  1  0
 18 23  1  1
 24  8  1  1
 13 24  1  0
 19 24  1  0
 25 10  1  1
 20 25  1  0
 22 25  1  0
 24 25  1  0
  9 26  1  0
 18 26  1  0
 22 26  1  0
 11 27  1  0
 14 27  1  0
 19 27  1  0
 17 28  1  0
 23 29  1  0
  3 30  1  0
 26 30  1  1
 21 31  1  0
 22 31  1  1
M  END
> <Source_Id>
D07864

> <Synonyms>
Diprenorphine hydrochloride
 Large Animal Revivon (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Diprenorphine hydrochloride

> <Canonical_Smiles>
Cl.CO[C@]12CC[C@@]3(C[C@H]1C(C)(C)O)[C@@H]4Cc5ccc(O)c6O[C@H]2[C@]3(CCN4CC7CC7)c56

> <MMDid>
35631

> <Molecular_Formula>
C26H36ClNO4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.23328671

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  1  0
  1 20  1  0
 18 20  1  0
 19 20  1  0
  6 21  2  0
  7 22  2  0
  8 23  2  0
 21 23  1  0
  9 24  2  0
 22 24  1  0
 10 25  1  0
 11 25  1  0
 14 25  1  0
 12 26  1  0
 13 26  1  0
 18 26  1  0
 19 27  1  0
 21 27  1  0
 22 27  1  0
 15 28  1  0
 16 29  1  0
 17 29  1  0
 23 30  1  0
 24 30  1  0
M  END
> <Source_Id>
D07865

> <Synonyms>
Dixyrazine
 Esucos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dixyrazine

> <Canonical_Smiles>
CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24

> <MMDid>
35632

> <Molecular_Formula>
C24H33N3O2S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.229348

$$$$

  SciTegic01210910592D

 58 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  2  0
  1 22  1  0
  2 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  2  0
 18 25  1  0
 20 26  1  0
 22 26  1  0
 19 27  1  0
 28 19  1  1
 22 29  2  0
 24 30  1  0
 29 31  1  0
 30 32  1  0
 31 34  1  0
 33 35  1  1
 25 36  1  0
 32 37  1  0
  3 39  1  0
  4 39  1  0
  5 39  1  0
  6 40  1  0
  7 40  1  0
 29 40  1  0
 41  8  1  1
 27 41  1  0
 33 41  1  0
 34 41  1  0
 21 42  1  0
 28 42  1  0
 33 42  1  0
 20 43  1  0
 35 43  1  0
 40 43  1  0
 30 44  1  1
 38 44  2  0
 23 45  2  0
 27 46  1  1
 31 47  1  1
 32 48  1  1
 34 49  2  0
 36 50  2  0
 37 51  2  0
 38 52  1  0
 43 53  1  1
 21 54  1  0
 28 54  1  0
 26 55  1  1
 37 55  1  0
 35 56  1  1
 36 56  1  0
 23 57  1  0
 42 57  1  1
 38 58  1  0
 39 58  1  0
M  END
> <Source_Id>
D07866

> <Synonyms>
Docetaxel (INN)
 Taxotere (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Docetaxel (INN)

> <Canonical_Smiles>
CC(=O)O[C@@]12CO[C@H]1C[C@@H](O)[C@]3(C)[C@H]2[C@@H](OC(=O)c4ccccc4)[C@]5(O)C[C@@H](OC(=O)[C@@H](O)[C@H](N=C(O)OC(C)(C)C)c6ccccc6)C(=C([C@H](O)C3=O)C5(C)C)C

> <MMDid>
35633

> <Molecular_Formula>
C43H53NO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.346609

$$$$

  SciTegic01210910592D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3 10  1  0
  3 11  1  0
  8 12  1  0
  9 13  1  0
  6 15  1  0
 14 15  2  0
  8 16  1  0
  9 16  1  0
  4 17  2  0
 14 18  1  0
  5 19  2  0
 17 19  1  0
  7 20  1  0
 18 20  2  0
 15 23  1  0
 17 24  1  0
 21 24  2  0
 18 25  1  0
 22 25  2  0
 10 26  1  0
 12 26  1  0
 13 26  1  0
 11 27  1  0
 19 27  1  0
 21 27  1  0
 16 28  1  0
 20 28  1  0
 22 28  1  0
 21 29  1  0
 22 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 33 36  1  0
 34 37  2  0
 34 38  1  0
M  END
> <Source_Id>
D07868

> <Synonyms>
Domperidone maleate
 Domperidone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Domperidone maleate

> <Canonical_Smiles>
OC(=O)\C=C/C(=O)O.Oc1nc2ccccc2n1CCCN3CCC(CC3)n4c(O)nc5cc(Cl)ccc45

> <MMDid>
35634

> <Molecular_Formula>
C26H28ClN5O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.17281271

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  6  2  1  1
  4  6  1  0
  5  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  2  0
  7 10  2  0
  3 12  1  0
  8 12  1  1
  9 17  1  0
 10 17  1  0
  6 18  1  0
 10 18  1  0
 13 18  2  0
 14 18  2  0
  9 19  1  0
 11 19  1  0
 15 19  2  0
 16 19  2  0
M  END
> <Source_Id>
D07871

> <Synonyms>
Dorzolamide (INN)
 Trusopt (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dorzolamide (INN)

> <Canonical_Smiles>
CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
35635

> <Molecular_Formula>
C10H16N2O4S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.027221

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 16 17  1  0
 10 18  2  0
 17 18  1  0
 12 19  2  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07872

> <Synonyms>
Dosulepin (INN)
 Dothiepin
 Dothep (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Dosulepin (INN)

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2CSc3ccccc13

> <MMDid>
35636

> <Molecular_Formula>
C19H21NS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.13947

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
 15 17  1  0
 16 18  1  0
  9 20  2  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 19 22  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
 23 24  1  0
 14 25  1  0
 15 25  1  0
 16 25  1  0
  2 26  1  0
 19 26  1  0
 23 26  1  0
 23 27  2  0
 17 28  1  0
 18 28  1  0
M  END
> <Source_Id>
D07873
DB00561

> <Synonyms>
Doxapram (INN)
 Docatone (TN)
Doxapram

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Doxapram (INN)

> <Canonical_Smiles>
CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4

> <MMDid>
35637

> <Molecular_Formula>
C24H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.230728

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  1  0
 11 14  2  0
 12 15  2  0
 14 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
 11 18  1  0
 12 19  1  0
 18 19  2  0
 13 20  1  0
 14 21  1  0
 20 22  1  0
 21 24  2  0
 15 25  1  0
 23 25  2  0
 21 26  1  0
 23 26  1  0
  7 27  1  0
  8 27  1  0
 22 27  1  0
  9 28  1  0
 10 28  1  0
 23 28  1  0
 22 29  2  0
  1 30  1  0
 18 30  1  0
  2 31  1  0
 19 31  1  0
 13 32  1  0
 16 32  1  0
 17 33  1  0
 20 33  1  0
M  END
> <Source_Id>
D07874

> <Synonyms>
Doxazosin (INN)
 Cardura XL (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxazosin (INN)

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4

> <MMDid>
35638

> <Molecular_Formula>
C23H25N5O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.18557

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 16 17  1  0
 10 18  2  0
 17 18  1  0
 12 19  2  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 21  1  0
 19 21  1  0
M  END
> <Source_Id>
D07875

> <Synonyms>
Doxepin (INN)
 Sinequan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxepin (INN)

> <Canonical_Smiles>
CN(C)CCC=C1c2ccccc2COc3ccccc13

> <MMDid>
35639

> <Molecular_Formula>
C19H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.162314

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D07876

> <Synonyms>
Doxycycline (INN)
 Doxychel (TN)
 Doxycycline (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxycycline (INN)

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O

> <MMDid>
35640

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  END
> <Source_Id>
D07877

> <Synonyms>
Doxycycline hydrochloride
 Vibramycin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Doxycycline hydrochloride

> <Canonical_Smiles>
Cl.C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O

> <MMDid>
35641

> <Molecular_Formula>
C22H25ClN2O8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.12994571

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  9 17  1  0
 13 17  1  0
 14 17  2  0
 11 18  1  0
 15 18  2  0
 16 19  2  0
 18 19  1  0
 13 20  2  0
 19 20  1  0
 10 21  1  0
 14 22  1  0
 21 22  2  0
 15 23  1  0
 16 24  1  0
 23 24  2  0
 12 25  1  0
 20 25  1  0
  5 26  1  0
 21 26  1  0
  6 27  1  0
 22 27  1  0
  7 28  1  0
 23 28  1  0
  8 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D07879

> <Synonyms>
Drotaverine hydrochloride
 Taverin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Drotaverine hydrochloride

> <Canonical_Smiles>
Cl.CCOc1ccc(\C=C\2/NCCc3cc(OCC)c(OCC)cc23)cc1OCC

> <MMDid>
35642

> <Molecular_Formula>
C24H32ClNO4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.20198671

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
  6 13  1  0
 10 13  2  0
 10 14  1  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  2  0
 17  7  1  1
 19  3  1  1
  8 19  1  0
 15 19  1  0
 17 19  1  0
 20  4  1  1
  9 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
 18 22  1  0
 16 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
D07885

> <Synonyms>
Ecabet (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ecabet (INN)

> <Canonical_Smiles>
CC(C)c1cc2CC[C@@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)O)C(=O)O

> <MMDid>
35643

> <Molecular_Formula>
C20H28O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.165746

$$$$

  SciTegic01210910592D

 45 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
 11 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 18 19  1  0
  1 24  1  0
  2 25  1  0
 12 26  2  0
 13 26  1  0
 21 26  1  0
 14 27  1  0
 20 27  2  0
 15 28  2  0
 16 28  1  0
 17 29  2  0
 20 29  1  0
 24 30  2  0
 27 31  1  0
 30 31  1  0
 25 32  2  0
 31 32  1  0
 30 33  1  0
  3 34  1  0
  4 34  1  0
 22 34  1  0
 23 34  1  0
 24 35  1  0
 25 35  1  0
 18 36  1  0
 21 36  1  0
 28 36  1  0
 29 37  1  0
 33 38  2  0
 37 39  2  0
 37 40  2  0
 19 42  1  0
 33 42  1  0
 22 43  1  0
 23 44  1  0
 32 45  1  0
 41 45  2  0
 43 45  1  0
 44 45  1  0
M  END
> <Source_Id>
D07886

> <Synonyms>
Efonidipine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Efonidipine (INN)

> <Canonical_Smiles>
CC1=C(C(C(=C(C)N1)P2(=O)OCC(C)(C)CO2)c3cccc(c3)N(=O)=O)C(=O)OCCN(Cc4ccccc4)c5ccccc5

> <MMDid>
35644

> <Molecular_Formula>
C34H38N3O7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.244739

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  9 10  2  0
  5 12  1  0
 11 13  1  0
  9 17  1  0
 11 17  1  0
 14 17  2  0
 15 18  1  0
 16 18  2  0
  6 19  1  0
 19 15  1  1
  7 20  2  0
  8 20  1  0
 14 21  1  0
 18 21  1  0
 10 22  1  0
 21 22  2  0
 16 23  1  0
 22 23  1  0
  1 24  1  0
 12 24  1  0
 19 24  1  0
 13 27  1  0
 20 27  1  0
 25 27  2  0
 26 27  2  0
M  END
> <Source_Id>
D07887

> <Synonyms>
Eletriptan (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eletriptan (INN)

> <Canonical_Smiles>
CN1CCC[C@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23

> <MMDid>
35645

> <Molecular_Formula>
C22H26N2O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.171499

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  7  1  0
  5  7  2  0
  2  8  1  0
  3  9  2  0
  6 10  2  0
  7 10  1  0
  4 11  1  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  2  0
 11 17  1  0
  5 18  1  0
  6 18  1  0
M  END
> <Source_Id>
D07888

> <Synonyms>
Eltenac (INN)
 Telzenac (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eltenac (INN)

> <Canonical_Smiles>
OC(=O)Cc1cscc1Nc2c(Cl)cccc2Cl

> <MMDid>
35646

> <Molecular_Formula>
C12H9Cl2NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.97310542

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
  1 18  1  0
 15 18  1  0
 16 18  1  0
 17 19  1  0
  2 20  1  0
  3 20  1  0
 13 20  1  0
 14 21  1  0
 18 21  1  0
M  END
> <Source_Id>
D07889

> <Synonyms>
Embramine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Embramine (INN)

> <Canonical_Smiles>
CN(C)CCOC(C)(c1ccccc1)c2ccc(Br)cc2

> <MMDid>
35647

> <Molecular_Formula>
C18H22BrNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.0884766

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  1  0
  7 13  1  0
 14  2  1  1
  8 15  2  0
  9 15  1  0
 11 15  1  0
 16 12  1  1
 10 17  1  0
 14 18  1  0
 17 19  1  1
 16 20  1  0
 14 21  1  0
 16 21  1  0
 13 22  1  0
 17 22  1  0
 18 22  1  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
 20 26  2  0
  3 27  1  0
 20 27  1  0
M  END
> <Source_Id>
D07892

> <Synonyms>
Enalapril (INN)
 Enalapril (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Enalapril (INN)

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)O

> <MMDid>
35648

> <Molecular_Formula>
C20H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.199823

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  6 12  1  0
  2 14  1  0
 13 14  1  0
  3 15  1  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 10 16  1  0
 14 17  1  0
 16 17  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
 17 19  2  0
M  END
> <Source_Id>
D07898

> <Synonyms>
Eperisone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eperisone (INN)

> <Canonical_Smiles>
CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2

> <MMDid>
35649

> <Molecular_Formula>
C17H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.193614

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  6  1  0
  4  7  2  0
  6  7  1  0
  3  8  1  0
  9  5  1  1
  8  9  1  0
  3 10  1  0
  7 11  1  0
 11 13  2  0
 12 13  1  0
  4 14  1  0
 10 14  1  1
 12 14  1  0
  5 15  1  0
  8 16  1  1
 11 17  1  0
 12 18  2  0
  9 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D07899

> <Synonyms>
Epervudine (INN)
 Hevizos (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epervudine (INN)

> <Canonical_Smiles>
CC(C)C1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)N=C1O

> <MMDid>
35650

> <Molecular_Formula>
C12H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.121573

$$$$

  SciTegic01210910592D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
  9 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
 10 15  1  0
 13 15  1  0
 16 17  2  0
 10 18  1  0
 16 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
D07900

> <Synonyms>
Epinastine (INN)
 Purivist (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epinastine (INN)

> <Canonical_Smiles>
N=C1NCC2N1c3ccccc3Cc4ccccc24

> <MMDid>
35651

> <Molecular_Formula>
C16H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.126597

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
 10  1  1  1
  4 11  1  0
  7 12  1  0
  6 13  1  0
  5 14  2  0
  8 15  1  0
  9 16  1  0
  6 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 15 19  1  0
 20 21  2  0
 10 22  1  0
 13 22  1  0
 11 23  1  0
 20 23  1  0
 12 24  2  0
 20 24  1  0
 18 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
  7 27  1  0
  8 27  1  0
 16 27  1  0
 13 28  1  1
  9 29  1  0
 16 30  2  0
 22 31  1  1
 23 32  2  0
 24 33  1  0
 25 34  2  0
 26 35  1  0
 27 36  1  1
  2 37  1  0
 14 37  1  0
 10 38  1  0
 17 38  1  0
 15 39  1  1
 17 39  1  1
M  END
> <Source_Id>
D07901

> <Synonyms>
Epirubicin (INN)
 Farmorubicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epirubicin (INN)

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
35652

> <Molecular_Formula>
C27H29NO11

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.174064

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 16  1  0
 15 17  1  0
  2 20  1  0
 18 20  1  0
 10 21  2  0
 11 21  1  0
 12 22  2  0
 13 22  1  0
 19 23  1  0
 21 23  1  0
 20 24  1  0
 22 24  1  0
 14 25  1  0
 15 25  1  0
 18 25  1  0
 16 26  1  0
 17 26  1  0
 19 26  1  0
 24 27  2  0
  3 28  1  0
 23 28  1  0
M  END
> <Source_Id>
D07902

> <Synonyms>
Eprazinone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eprazinone (INN)

> <Canonical_Smiles>
CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c3ccccc3

> <MMDid>
35653

> <Molecular_Formula>
C24H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.246378

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  6 10  1  0
  5 11  1  0
  6 12  1  0
  7 15  2  0
 10 15  1  0
  8 16  1  0
  9 16  1  0
 11 17  2  0
 15 17  1  0
 13 18  1  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 13 21  1  0
 14 21  1  0
 20 21  1  0
 12 22  1  0
 18 22  1  0
 19 22  1  0
 19 23  2  0
 20 24  2  0
M  END
> <Source_Id>
D07903

> <Synonyms>
Epsiprantel (INN)
 Cestex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Epsiprantel (INN)

> <Canonical_Smiles>
O=C(C1CCCCC1)N2CC3N(CCCc4ccccc34)C(=O)C2

> <MMDid>
35654

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
 11  1  1  1
 10 11  1  0
  7 12  1  0
  8 12  2  0
  6 13  1  0
  9 13  1  0
  4 14  1  0
  6 15  2  0
 14 15  1  0
  5 16  2  0
 17  7  1  1
 15 17  1  0
 12 18  1  0
 14 18  2  0
 16 18  1  0
 13 19  1  1
  8 20  1  0
 16 20  1  0
 11 21  1  0
 19 21  2  0
  2 22  1  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 19 24  1  0
M  END
> <Source_Id>
D07905

> <Synonyms>
Ergometrine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ergometrine (INN)

> <Canonical_Smiles>
C[C@H](CO)N=C(O)[C@@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34

> <MMDid>
35655

> <Molecular_Formula>
C19H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.179027

$$$$

  SciTegic01210910592D

 43 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 19  2  0
  9 19  1  0
 14 19  1  0
 16 20  1  0
 17 20  2  0
 15 21  1  0
 18 21  1  0
 10 22  1  0
 15 23  2  0
 22 23  1  0
 11 24  2  0
 25 16  1  1
 23 25  1  0
 26 14  1  1
 27 12  1  1
 20 28  1  0
 22 28  2  0
 24 28  1  0
 21 29  1  1
 26 30  1  0
 32  1  1  1
 31 32  1  0
 27 33  1  0
 17 34  1  0
 24 34  1  0
 29 35  2  0
 32 35  1  0
  2 36  1  0
 18 36  1  0
 25 36  1  0
 13 37  1  0
 27 37  1  0
 30 37  1  0
 26 38  1  0
 31 38  1  0
 33 38  1  0
 29 39  1  0
 30 40  2  0
 31 41  2  0
 33 42  1  1
 32 43  1  0
 33 43  1  0
M  END
> <Source_Id>
D07906

> <Synonyms>
Ergotamine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ergotamine (INN)

> <Canonical_Smiles>
CN1C[C@H](C=C2[C@@H]1Cc3c[nH]c4cccc2c34)C(=N[C@]5(C)O[C@@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O)O

> <MMDid>
35656

> <Molecular_Formula>
C33H35N5O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.26382

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  9  1  1  1
 10  2  1  1
  4 11  1  0
  6 11  2  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 13  1  0
  7 14  1  0
 10 15  1  0
  9 16  1  0
 15 16  1  0
  9 18  1  0
 17 18  2  0
 14 19  1  1
 15 20  1  1
 11 21  1  0
 17 22  1  0
  8 23  1  0
 14 23  1  0
 12 24  1  0
 19 24  2  0
 16 25  1  1
 17 25  1  0
 20 25  1  0
 10 26  1  0
 19 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 22 31  2  0
 22 32  1  0
 13 33  1  1
 18 33  1  0
M  END
> <Source_Id>
D07908

> <Synonyms>
Ertapenem (INN)
 Invanz (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ertapenem (INN)

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@H](C3)C(=Nc4cccc(c4)C(=O)O)O

> <MMDid>
35657

> <Molecular_Formula>
C22H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.141323

$$$$

  SciTegic01210910592D

 54 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 52 53  3  0
 52 54  1  0
M  END
> <Source_Id>
D07909

> <Synonyms>
Erythromycin thiocyanate
 Erythrocin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin thiocyanate

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.SC#N

> <MMDid>
35658

> <Molecular_Formula>
C38H68N2O13S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.444214

$$$$

  SciTegic01210910592D

 61 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1 14  1  0
 18  2  1  1
 16 18  1  0
 19  3  1  1
 15 19  1  0
 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
 15 24  1  0
 25 14  1  1
 17 26  1  0
 18 27  1  0
 20 27  1  0
 24 28  1  0
 21 29  1  0
 22 29  1  0
 20 30  1  0
 23 31  1  0
 21 32  1  0
 22 33  1  0
 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
 24 38  1  1
 27 39  2  0
 28 40  1  1
 30 41  1  1
 31 42  1  1
 33 43  2  0
 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
 19 47  1  0
 34 47  1  0
 23 48  1  0
 26 48  1  0
 25 49  1  0
 33 49  1  0
 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 52 54  1  0
 55 53  1  1
 55 56  1  0
 54 57  2  0
 55 57  1  0
 54 58  1  0
 56 59  2  0
 56 60  1  0
 53 61  1  0
M  END
> <Source_Id>
D07910

> <Synonyms>
Erythromycin stinoprate (INN)
 Erysec (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Erythromycin stinoprate (INN)

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.CC(=N[C@H](CS)C(=O)O)O

> <MMDid>
35659

> <Molecular_Formula>
C42H76N2O16S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
896.491559

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
 15  1  1  1
  7 15  1  0
 11 15  1  0
 13 15  1  0
  2 16  1  0
 14 16  2  0
  3 17  1  0
  8 17  1  0
  4 18  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 10 20  1  0
 14 20  1  0
 13 21  1  1
 17 21  1  0
M  END
> <Source_Id>
D07914

> <Synonyms>
Eseridine (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eseridine (INN)

> <Canonical_Smiles>
CN=C(O)Oc1ccc2N(C)[C@@H]3ON(C)CC[C@@]3(C)c2c1

> <MMDid>
35660

> <Molecular_Formula>
C15H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.158292

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
  5 10  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
 15  1  1  1
  7 15  1  0
 11 15  1  0
 13 15  1  0
  2 16  1  0
 14 16  2  0
  3 17  1  0
  8 17  1  0
  4 18  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 10 20  1  0
 14 20  1  0
 13 21  1  1
 17 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
M  END
> <Source_Id>
D07915

> <Synonyms>
Eseridine salicylate
 Felipurgatyl (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Eseridine salicylate

> <Canonical_Smiles>
CN=C(O)Oc1ccc2N(C)[C@@H]3ON(C)CC[C@@]3(C)c2c1.OC(=O)c4ccccc4O

> <MMDid>
35661

> <Molecular_Formula>
C22H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.189987

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 14 18  1  0
 12 19  2  0
 15 20  1  0
 19 20  1  0
 13 21  2  0
 19 21  1  0
  3 22  1  0
  4 22  1  0
 16 22  1  0
 20 23  2  0
 17 24  1  0
 21 24  1  0
M  END
> <Source_Id>
D07922

> <Synonyms>
Etafenone (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etafenone (INN)

> <Canonical_Smiles>
CCN(CC)CCOc1ccccc1C(=O)CCc2ccccc2

> <MMDid>
35662

> <Molecular_Formula>
C21H27NO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.204179

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
 10 11  2  0
 10 12  1  0
  9 14  2  0
 11 14  1  0
  3 15  1  0
 11 15  1  0
 13 15  1  0
  4 16  1  0
 12 16  1  0
 13 16  1  0
  5 17  1  0
  6 17  1  0
  7 17  1  0
  8 18  1  0
  9 18  1  0
 10 18  1  0
 12 19  2  0
 13 20  2  0
M  END
> <Source_Id>
D07923

> <Synonyms>
Etamiphylline hydrochloride
 Solufilina (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etamiphylline hydrochloride

> <Canonical_Smiles>
Cl.CCN(CC)CCn1cnc2N(C)C(=O)N(C)C(=O)c12

> <MMDid>
35663

> <Molecular_Formula>
C13H22ClN5O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.14620271

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  8 12  1  0
  6 13  1  0
 12 13  2  0
  7 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  1  0
  9 16  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
  2 19  1  0
 10 19  1  0
M  END
> <Source_Id>
D07924

> <Synonyms>
Ethacridine (INN)
 Ophosept (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethacridine (INN)

> <Canonical_Smiles>
CCOc1ccc2Nc3cc(N)ccc3C(=N)c2c1

> <MMDid>
35664

> <Molecular_Formula>
C15H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.121512

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  9  3  1  1
  7  9  1  0
 10  4  1  1
  8 10  1  0
  5 11  1  0
  9 11  1  0
  6 12  1  0
 10 12  1  0
  7 13  1  0
  8 14  1  0
M  END
> <Source_Id>
D07925

> <Synonyms>
Ethambutol (INN)
 Servambutol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethambutol (INN)

> <Canonical_Smiles>
CC[C@H](CO)NCCN[C@H](CC)CO

> <MMDid>
35665

> <Molecular_Formula>
C10H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.183778

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
 11 12  2  0
  9 17  1  0
 13 17  1  0
 14 17  2  0
 11 18  1  0
 15 18  2  0
 16 19  2  0
 18 19  1  0
 13 20  1  0
 19 20  1  0
 10 21  1  0
 14 22  1  0
 21 22  2  0
 15 23  1  0
 16 24  1  0
 23 24  2  0
 12 25  1  0
 20 25  2  0
  5 26  1  0
 21 26  1  0
  6 27  1  0
 22 27  1  0
  7 28  1  0
 23 28  1  0
  8 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D07926

> <Synonyms>
Ethaverine (INN)
 Ethquinol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethaverine (INN)

> <Canonical_Smiles>
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC

> <MMDid>
35666

> <Molecular_Formula>
C24H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.209659

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  2  0
 11 12  2  0
  9 17  1  0
 13 17  1  0
 14 17  2  0
 11 18  1  0
 15 18  2  0
 16 19  2  0
 18 19  1  0
 13 20  1  0
 19 20  1  0
 10 21  1  0
 14 22  1  0
 21 22  2  0
 15 23  1  0
 16 24  1  0
 23 24  2  0
 12 25  1  0
 20 25  2  0
  5 26  1  0
 21 26  1  0
  6 27  1  0
 22 27  1  0
  7 28  1  0
 23 28  1  0
  8 29  1  0
 24 29  1  0
M  END
> <Source_Id>
D07927

> <Synonyms>
Ethaverine hydrochloride
 Ethaquin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethaverine hydrochloride

> <Canonical_Smiles>
Cl.CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC

> <MMDid>
35667

> <Molecular_Formula>
C24H30ClNO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.18633671

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  3  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
  3 15  1  0
  6 16  1  0
 14 16  2  0
  7 17  2  0
 14 17  1  0
  9 18  2  0
 16 18  1  0
 19 10  1  1
 18 19  1  0
 20  8  1  1
 19 20  1  0
 21 11  1  1
 20 21  1  0
 22  4  1  1
 12 22  1  0
 21 22  1  0
  5 23  1  0
 13 23  1  0
 22 23  1  0
 23 24  1  1
 17 27  1  0
 15 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source_Id>
D07928

> <Synonyms>
Ethinylestradiol propanesulfonate
 Turisteron (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethinylestradiol propanesulfonate

> <Canonical_Smiles>
CC(C)S(=O)(=O)Oc1ccc2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)[C@H]3CCc2c1

> <MMDid>
35668

> <Molecular_Formula>
C23H30O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.186481

$$$$

  SciTegic01210910592D

 23 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  5  6  2  0
  4  7  2  0
  8  9  1  0
  4 11  1  0
 10 11  1  0
 12  5  1  1
 13 10  1  1
 12 13  1  0
  6 14  1  0
  7 15  1  0
 11 16  2  0
 15 17  2  0
 16 17  1  0
 14 18  1  0
 19  8  1  1
 12 19  1  0
 16 19  1  0
 18 19  1  0
  2 20  1  0
  9 20  1  0
 13 20  1  0
 14 21  1  1
  3 22  1  0
 15 22  1  0
 17 23  1  0
 18 23  1  1
M  END
> <Source_Id>
D07929

> <Synonyms>
Ethylmorphine (BAN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Ethylmorphine (BAN)

> <Canonical_Smiles>
CCOc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35669

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  2  0
 11 14  1  0
 10 15  1  0
 14 15  2  0
  2 17  1  0
 12 17  1  0
 14 17  1  0
 13 18  1  0
  3 19  1  0
 16 19  2  0
 15 20  1  0
 16 20  1  0
 16 21  1  0
 17 21  1  0
M  END
> <Source_Id>
D07930

> <Synonyms>
Etifoxine hydrochloride
 Stresam (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etifoxine hydrochloride

> <Canonical_Smiles>
Cl.CCN=C1Nc2ccc(Cl)cc2C(C)(O1)c3ccccc3

> <MMDid>
35670

> <Molecular_Formula>
C17H18Cl2N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.07961842

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  8  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  2 11  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
M  END
> <Source_Id>
D07931

> <Synonyms>
Etilefrine (INN)
 Corcanfol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etilefrine (INN)

> <Canonical_Smiles>
CCNCC(O)c1cccc(O)c1

> <MMDid>
35671

> <Molecular_Formula>
C10H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.110279

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  1  6  2  0
  2  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  2  0
 14 15  1  0
  8 18  2  0
  9 18  1  0
 19 10  1  1
 20 12  1  1
 19 20  1  0
 16 21  1  0
 19 21  1  0
 16 22  1  0
 20 22  1  0
 11 23  1  0
 13 24  1  0
 17 24  1  0
 21 25  1  1
 22 26  1  1
 23 27  2  0
 23 28  1  0
 17 29  1  0
 18 29  1  0
 14 30  1  0
 24 30  1  0
 15 31  1  0
 24 31  1  0
M  END
> <Source_Id>
D07932

> <Synonyms>
Etiproston (INN)
 Prostavet [veterinary] (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etiproston (INN)

> <Canonical_Smiles>
O[C@@H]1C[C@H](O)[C@@H](\C=C\C2(COc3ccccc3)OCCO2)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
35672

> <Molecular_Formula>
C24H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.214805

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  6  7  2  0
  6  8  1  0
  5 10  2  0
  7 10  1  0
  1 11  1  0
  7 11  1  0
  9 11  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
  3 13  1  0
  5 13  1  0
  6 13  1  0
  4 14  1  0
  8 15  2  0
  9 16  2  0
M  END
> <Source_Id>
D07933

> <Synonyms>
Etofylline (INN)
 Oxyphyllin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etofylline (INN)

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CCO)c2C1=O

> <MMDid>
35673

> <Molecular_Formula>
C9H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.090941

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
 12 14  1  0
 15  7  1  1
 13 15  1  0
 16  8  1  1
 15 16  1  0
 17  6  1  1
 16 17  1  0
 18  9  1  1
 17 18  1  0
 19  2  1  1
 10 19  1  0
 18 19  1  0
  3 20  1  0
 11 20  1  0
 19 20  1  0
 14 21  1  1
 20 22  1  1
M  END
> <Source_Id>
D07939

> <Synonyms>
Etynodiol (INN)
 Ethynodiol

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Etynodiol (INN)

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@H]34)[C@H]1CC[C@@]2(O)C#C

> <MMDid>
35674

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  1  0
 12 14  1  0
  8 15  3  0
  9 16  1  0
 10 16  2  0
 10 17  1  0
 13 17  1  0
 14 17  1  0
M  END
> <Source_Id>
D07940

> <Synonyms>
Fadrozole (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fadrozole (INN)

> <Canonical_Smiles>
N#Cc1ccc(cc1)C2CCCc3cncn23

> <MMDid>
35675

> <Molecular_Formula>
C14H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.110947

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  6  1  0
  5  7  1  0
  2  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  5 13  2  0
 12 13  1  0
  4 14  2  0
 13 14  1  0
  6 15  1  0
  8 15  1  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 10 17  1  0
 14 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
D07941

> <Synonyms>
Fasudil (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fasudil (INN)

> <Canonical_Smiles>
O=S(=O)(N1CCCNCC1)c2cccc3cnccc23

> <MMDid>
35676

> <Molecular_Formula>
C14H17N3O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.104148

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
 10 12  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
 12 14  1  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
M  END
> <Source_Id>
D07942

> <Synonyms>
Febuprol (INN)
 Valbil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Febuprol (INN)

> <Canonical_Smiles>
CCCCOCC(O)COc1ccccc1

> <MMDid>
35677

> <Molecular_Formula>
C13H20O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.141245

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  2  0
 17 18  1  0
  1 19  1  0
 11 20  2  0
 12 20  1  0
 19 20  1  0
 13 21  2  0
 14 21  1  0
 15 22  2  0
 16 22  1  0
 17 23  1  0
 21 23  1  0
 22 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
D07943

> <Synonyms>
Fendiline hydrochloride
 Sensit (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fendiline hydrochloride

> <Canonical_Smiles>
Cl.CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3

> <MMDid>
35678

> <Molecular_Formula>
C23H26ClN

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.17537671

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 13  1  0
 11 13  1  0
  7 14  2  0
  8 14  1  0
 11 14  1  0
 15 16  2  0
 15 17  1  0
  9 19  1  0
 13 19  1  0
 12 20  2  0
 16 20  1  0
  2 21  1  0
 16 21  1  0
 18 21  1  0
  3 22  1  0
 17 22  1  0
 18 22  1  0
 10 23  1  0
 12 23  1  0
 15 23  1  0
 17 24  2  0
 18 25  2  0
M  END
> <Source_Id>
D07944

> <Synonyms>
Fenetylline (INN)
 Fenethylline
 Fitton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenetylline (INN)

> <Canonical_Smiles>
CC(Cc1ccccc1)NCCn2cnc3N(C)C(=O)N(C)C(=O)c23

> <MMDid>
35679

> <Molecular_Formula>
C18H23N5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.185175

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  1 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  3  0
  9 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D07947
DB01550

> <Synonyms>
Fenproporex (INN)
 Fenorex (TN)
Fenproporex

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Fenproporex (INN)

> <Canonical_Smiles>
CC(Cc1ccccc1)NCCC#N

> <MMDid>
35680

> <Molecular_Formula>
C12H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.131348

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  1 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  3  0
  9 14  1  0
 11 14  1  0
M  END
> <Source_Id>
D07948

> <Synonyms>
Fenproporex hydrochloride
 Feprorex (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenproporex hydrochloride

> <Canonical_Smiles>
Cl.CC(Cc1ccccc1)NCCC#N

> <MMDid>
35681

> <Molecular_Formula>
C12H17ClN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.10802571

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  4 13  2  0
  5 13  1  0
  6 13  1  0
  7 15  1  0
  8 15  1  0
 12 15  1  0
 12 16  1  0
 14 16  2  0
  9 17  1  0
 10 17  1  0
 11 17  1  0
 14 18  1  0
 14 19  1  0
 15 19  1  0
M  END
> <Source_Id>
D07949

> <Synonyms>
Fenspiride (INN)
 Eurespal (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenspiride (INN)

> <Canonical_Smiles>
OC1=NCC2(CCN(CCc3ccccc3)CC2)O1

> <MMDid>
35682

> <Molecular_Formula>
C15H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.152478

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Br  0  5
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
  8 22  2  0
  9 22  1  0
 12 23  2  0
 13 23  1  0
 22 23  1  0
 10 24  2  0
 11 24  1  0
 14 25  2  0
 15 25  1  0
 16 26  1  0
 18 26  1  0
 17 27  1  0
 19 27  1  0
 18 28  1  0
 19 28  1  0
 21 29  1  0
 24 29  1  0
 20 30  1  0
 25 30  1  0
 29 31  1  0
  1 32  1  0
 20 32  1  0
 26 32  1  0
 27 32  1  0
 21 33  1  0
 30 34  2  0
 31 35  2  0
 28 36  1  1
 31 36  1  0
M  CHG  2  32   1  37  -1
M  END
> <Source_Id>
D07951

> <Synonyms>
Fentonium bromide (INN)
 Ulcesium (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fentonium bromide (INN)

> <Canonical_Smiles>
[Br-].C[N+]1(CC(=O)c2ccc(cc2)c3ccccc3)C4CCC1CC(C4)OC(=O)C(CO)c5ccccc5

> <MMDid>
35683

> <Molecular_Formula>
C31H34BrNO4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.1671216

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 11  2  0
  7 11  1  0
 10 12  1  0
 11 12  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 10 15  1  0
 13 15  1  0
 12 16  1  0
M  END
> <Source_Id>
D07953

> <Synonyms>
Fenyramidol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenyramidol (INN)

> <Canonical_Smiles>
OC(CNc1ccccn1)c2ccccc2

> <MMDid>
35684

> <Molecular_Formula>
C13H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.110613

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
 10 11  1  0
  1 12  1  0
  2 12  1  0
  9 12  1  0
  8 13  1  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
M  END
> <Source_Id>
D07954

> <Synonyms>
Fepradinol (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fepradinol (INN)

> <Canonical_Smiles>
CC(C)(CO)NCC(O)c1ccccc1

> <MMDid>
35685

> <Molecular_Formula>
C12H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.141579

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  3
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 17  1  0
 13 17  1  0
 13 18  1  0
 14 18  2  0
 14 19  1  0
 12 22  1  0
 16 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  2   1  -1  23   1
M  RAD  1   2   1
M  END
> <Source_Id>
D07955

> <Synonyms>
Fenquizone potassium salt
 Idrolone (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fenquizone potassium salt

> <Canonical_Smiles>
[K+].NS(=O)(=O)c1cc2C(=NC(Nc2cc1Cl)C3=C[C][CH-]C=C3)O

> <MMDid>
35686

> <Molecular_Formula>
C14H11ClKN3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.98467261

$$$$

  SciTegic01210910592D

 83 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  7 19  1  0
  8 20  1  0
  2 30  1  0
  3 30  1  0
 21 30  1  0
 13 31  2  0
 14 31  1  0
 22 31  1  0
 23 32  1  0
 25 32  2  0
 24 33  1  0
 26 33  2  0
 15 34  2  0
 16 34  1  0
  9 35  2  0
 32 35  1  0
 10 36  2  0
 35 36  1  0
 17 37  1  0
 38 11  1  1
 39 21  1  1
 40 22  1  1
 41 23  1  1
 42 24  1  1
 43 28  1  1
 12 44  1  0
 18 45  1  0
 27 46  1  0
 40 47  1  0
 37 48  1  1
 39 49  1  0
 41 50  1  0
 42 51  1  0
 43 52  1  0
 44 53  1  1
 38 54  1  0
 55 56  2  0
 55 57  1  0
 26 58  1  0
 29 58  2  0
  4 59  1  0
 53 59  2  0
 19 60  1  0
 55 60  1  0
 25 61  1  0
 36 61  1  0
 27 62  1  0
 47 62  2  0
 29 63  1  0
 33 63  1  0
 37 64  1  0
 45 64  2  0
 39 65  1  0
 46 65  2  0
 38 66  1  0
 49 66  2  0
 40 67  1  0
 52 67  2  0
 41 68  1  0
 51 68  2  0
 42 69  1  0
 48 69  2  0
 43 70  1  0
 50 70  2  0
 20 71  1  0
 44 71  1  0
 54 71  1  0
 28 72  1  0
 34 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  1  0
 48 77  1  0
 49 78  1  0
 50 79  1  0
 51 80  1  0
 52 81  1  0
 53 82  1  0
 54 83  2  0
M  END
> <Source_Id>
D07957

> <Synonyms>
Fertirelin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fertirelin (INN)

> <Canonical_Smiles>
CCN=C(O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N=C(O)[C@@H](CC(C)C)N=C(O)CN=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@@H](CO)N=C(O)[C@@H](Cc3c[nH]c4ccccc34)N=C(O)[C@@H](Cc5cnc[nH]5)N=C(O)[C@H]6CCC(=N6)O

> <MMDid>
35687

> <Molecular_Formula>
C55H76N16O12

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
16

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1152.582864

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 11 14  1  0
  6 15  1  0
  7 16  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 15 19  2  0
 16 19  1  0
 13 20  2  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
  9 25  1  0
 12 25  1  0
 10 26  1  0
 15 26  1  0
 14 27  1  0
 16 27  1  0
M  END
> <Source_Id>
D07959

> <Synonyms>
Flavodic acid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flavodic acid (INN)

> <Canonical_Smiles>
OC(=O)COc1cc(OCC(=O)O)c2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
35688

> <Molecular_Formula>
C19H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.06887

$$$$

  SciTegic01210910592D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  3
    0.0000    0.0000    0.0000 Na  0  3
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 11 14  1  0
  6 15  1  0
  7 16  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 15 19  2  0
 16 19  1  0
 13 20  2  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
  9 25  1  0
 12 25  1  0
 10 26  1  0
 15 26  1  0
 14 27  1  0
 16 27  1  0
M  CHG  4  22  -1  24  -1  28   1  29   1
M  END
> <Source_Id>
D07960

> <Synonyms>
Flavodic acid disodium salt
 Intercyton (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flavodic acid disodium salt

> <Canonical_Smiles>
[Na+].[Na+].[O-]C(=O)COc1cc(OCC(=O)[O-])c2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
35689

> <Molecular_Formula>
C19H12Na2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.03276

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3 11  1  0
  8 11  1  0
  4 12  1  0
  7 12  2  0
  7 13  1  0
  5 14  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 10 17  1  0
 16 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 17 23  1  0
  6 24  1  0
 11 24  1  0
  8 25  1  0
 15 25  2  0
 15 26  1  0
  9 27  1  0
 12 27  1  0
 10 28  1  0
 14 28  1  0
M  END
> <Source_Id>
D07962

> <Synonyms>
Flecainide (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flecainide (INN)

> <Canonical_Smiles>
OC(=NCC1CCCCN1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F

> <MMDid>
35690

> <Molecular_Formula>
C17H20F6N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.1378122

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  7  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  9 10  1  0
 11 15  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
  8 18  2  0
 15 18  1  1
 14 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 14 22  1  0
 21 22  1  0
  9 23  1  0
 11 23  1  0
 12 23  1  0
  3 24  1  0
  8 25  1  0
 10 26  2  0
 10 27  1  0
 11 28  2  0
  1 29  1  0
 15 29  1  0
  4 30  1  0
 12 30  1  1
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
M  END
> <Source_Id>
D07963

> <Synonyms>
Flomoxef (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flomoxef (INN)

> <Canonical_Smiles>
CO[C@]1(N=C(O)CSC(F)F)[C@@H]2OCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO

> <MMDid>
35691

> <Molecular_Formula>
C15H18F2N6O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.0646474

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  9  2  0
  8  9  1  0
  4 10  1  0
  7 10  2  0
  5 11  1  0
  6 12  1  0
  2 13  1  0
  3 14  2  0
  7 15  1  0
 11 15  2  0
 13 16  2  0
 14 16  1  0
 16 17  1  0
 12 18  2  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
  8 28  2  0
 18 28  1  0
 10 29  1  0
 19 29  2  0
 17 30  2  0
 19 30  1  0
 17 31  1  0
 19 32  1  0
 15 33  1  0
 18 33  1  0
M  END
> <Source_Id>
D07964

> <Synonyms>
Fluazuron (INN)
 Acatak Pour-ON (TN) [veterinary]

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluazuron (INN)

> <Canonical_Smiles>
OC(=Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1)N=C(O)c3c(F)cccc3F

> <MMDid>
35692

> <Molecular_Formula>
C20H10Cl2F5N3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.00193842

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  3
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  CHG  2  25  -1  31   1
M  END
> <Source_Id>
D07965

> <Synonyms>
Flucloxacillin sodium salt
 Floxapen (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flucloxacillin sodium salt

> <Canonical_Smiles>
[Na+].Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(F)cccc4Cl

> <MMDid>
35693

> <Molecular_Formula>
C19H16ClFN3NaO5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.03809391

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  1  0
  7 12  1  0
  2 13  2  0
  4 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  2  0
 10 15  1  0
  2 16  1  0
  8 16  1  0
  9 16  1  1
  1 17  1  0
  5 18  1  1
  6 19  1  1
  3 20  1  0
  9 20  1  0
M  END
> <Source_Id>
D07966

> <Synonyms>
Fludarabine (INN)
 Fluradosa (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludarabine (INN)

> <Canonical_Smiles>
Nc1nc(F)nc2c1ncn2[C@H]3O[C@@H](CO)[C@H](O)[C@H]3O

> <MMDid>
35694

> <Molecular_Formula>
C10H12FN5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.0873332

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  6  1  1
 15  4  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18  1  1  1
  7 18  1  0
 12 18  1  0
 19  2  1  1
 10 19  1  0
 14 19  1  0
  8 20  1  0
 17 20  1  0
 19 20  1  0
 15 21  1  0
 16 21  1  0
 18 21  1  0
 21 22  1  1
 11 23  1  0
 13 24  2  0
 16 25  1  1
 17 26  2  0
 20 27  1  1
M  END
> <Source_Id>
D07967

> <Synonyms>
Fludrocortisone (INN)
 Astonin-H (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fludrocortisone (INN)

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
35695

> <Molecular_Formula>
C21H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.1999032

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
  1 12  1  0
  4 13  1  0
 10 13  2  0
  6 14  1  0
 10 14  1  0
 15  7  1  1
 16  5  1  1
 15 16  1  0
 11 17  1  0
 18  2  1  1
  8 18  1  0
 13 18  1  0
 19  3  1  1
 11 19  1  0
 15 19  1  0
  9 20  1  0
 12 20  1  0
 19 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  1  0
 21 22  1  1
 12 23  2  0
 14 24  2  0
 17 25  1  1
 20 26  1  1
M  END
> <Source_Id>
D07968

> <Synonyms>
Flugestone (INN)
 Syncro-Part (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flugestone (INN)

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C

> <MMDid>
35696

> <Molecular_Formula>
C21H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.2049882

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  5  9  2  0
  6  9  1  0
  7 10  2  0
  8 10  1  0
  3 11  2  0
  4 12  2  0
 11 12  1  0
  9 13  1  0
 11 14  1  0
 13 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
M  END
> <Source_Id>
D07969

> <Synonyms>
Fluindione (INN)
 Previsccan (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluindione (INN)

> <Canonical_Smiles>
Fc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <MMDid>
35697

> <Molecular_Formula>
C15H9FO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.0586582

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 14 18  2  0
 11 19  2  0
 12 19  1  0
  6 20  2  0
  7 20  1  0
 15 21  1  0
 15 22  2  0
 17 22  1  0
 13 23  1  0
 14 24  1  0
 23 24  2  0
 16 25  1  0
 18 25  1  0
 21 26  1  0
 26 27  1  0
  1 28  1  0
  2 28  1  0
 21 28  1  0
 26 28  1  0
 19 29  1  0
 22 30  1  0
 23 31  1  0
 16 32  3  0
 27 33  2  0
 20 34  1  0
 24 34  1  0
 25 35  1  0
 27 35  1  0
M  END
> <Source_Id>
D07970

> <Synonyms>
Flumethrin (BAN)
 Bayticol (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Flumethrin (BAN)

> <Canonical_Smiles>
CC1(C)C(\C=C(/Cl)\c2ccc(Cl)cc2)C1C(=O)OC(C#N)c3ccc(F)c(Oc4ccccc4)c3

> <MMDid>
35698

> <Molecular_Formula>
C28H22Cl2FNO3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.09607762

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  4 16  1  0
 17 19  1  0
 18 20  1  0
  5 21  2  0
  6 21  1  0
  7 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  2  0
 15 25  1  0
 22 26  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 16 29  1  0
 17 29  1  0
 18 29  1  0
 19 30  1  0
 20 30  1  0
 26 30  1  0
M  END
> <Source_Id>
D07971
DB04841

> <Synonyms>
Flunarizine (INN)
 Sibelium (TN)
Flunarizine

> <Source>
KEGG_Drug
DrugBank

> <Origin>
Drug
Drug

> <PreferredName>
Flunarizine (INN)

> <Canonical_Smiles>
Fc1ccc(cc1)C(N2CCN(C\C=C\c3ccccc3)CC2)c4ccc(F)cc4

> <MMDid>
35699

> <Molecular_Formula>
C26H26F2N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.2064044

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
 10  1  1  1
  6 10  1  0
  4 11  1  0
  7 11  1  0
 12  8  1  1
 13  6  1  1
 12 13  1  0
  7 14  2  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 10 17  1  0
 18 12  1  1
 16 18  1  0
 17 19  1  1
 19 20  1  0
 21  2  1  1
  5 21  1  0
 14 21  1  0
 18 21  1  0
 22  3  1  1
  9 22  1  0
 13 22  1  0
 17 22  1  0
 15 23  1  1
 11 24  2  0
 16 25  1  1
 19 26  2  0
 20 27  1  0
 20 28  2  0
M  END
> <Source_Id>
D07972

> <Synonyms>
Fluocortin (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocortin (INN)

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@H]1C(=O)C(=O)O

> <MMDid>
35700

> <Molecular_Formula>
C22H27FO5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1842532

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
 14  1  1  1
  9 14  1  0
  7 15  1  0
 10 15  1  0
 16 11  1  1
 17  9  1  1
 16 17  1  0
 10 18  2  0
 11 19  1  0
 18 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 22 21  1  1
 23 16  1  1
 20 23  1  0
  2 25  1  0
  3 25  1  0
  4 25  1  0
 24 25  1  0
 26  5  1  1
  8 26  1  0
 18 26  1  0
 23 26  1  0
 27  6  1  1
 12 27  1  0
 17 27  1  0
 22 27  1  0
 19 28  1  1
 15 29  2  0
 20 30  1  1
 21 31  2  0
 24 32  2  0
 13 33  1  0
 24 33  1  0
M  END
> <Source_Id>
D07973

> <Synonyms>
Fluocortolone 21-pivalate
 Fluocortolone pivalate
 Ultradil (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Fluocortolone 21-pivalate

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C

> <MMDid>
35701

> <Molecular_Formula>
C27H37FO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.2625032

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  9  1  0
  8  9  1  0
  8 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  8 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  END
> <Source_Id>
D08073

> <Synonyms>
Incadronic acid (INN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Incadronic acid (INN)

> <Canonical_Smiles>
OP(=O)(O)C(NC1CCCCCC1)P(=O)(O)O

> <MMDid>
35702

> <Molecular_Formula>
C8H19NO6P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.068763

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 10 14  1  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 12 16  1  0
 15 16  2  0
  9 17  1  0
 13 18  1  0
 17 18  2  0
 15 19  1  0
 17 20  1  0
  2 21  1  0
 16 21  1  0
M  END
> <Source_Id>
D08282

> <Synonyms>
Nonivamide (INN)
 Nonanoic acid vanillylamide
 Hansaplast (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Nonivamide (INN)

> <Canonical_Smiles>
CCCCCCCCC(=NCc1ccc(O)c(OC)c1)O

> <MMDid>
35703

> <Molecular_Formula>
C17H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.199094

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 14  1  1  1
  6 15  1  0
 11 16  1  0
 10 17  1  0
  7 18  2  0
 12 19  1  0
 13 20  1  0
  8 21  1  0
 10 22  1  0
 15 23  2  0
 18 23  1  0
 16 24  1  0
 19 24  1  0
 25 26  2  0
 15 27  1  0
 25 27  1  0
 16 28  2  0
 25 28  1  0
 23 29  1  0
 26 29  1  0
 24 30  2  0
 26 30  1  0
 14 31  1  0
 17 31  1  0
 11 32  1  0
 12 32  1  0
 20 32  1  0
 17 33  1  1
 13 34  1  0
 20 35  2  0
 27 36  2  0
 28 37  1  0
 29 38  2  0
 30 39  1  0
 32 40  1  1
  2 41  1  0
 18 41  1  0
  9 42  1  0
 21 42  1  0
 14 43  1  0
 22 43  1  0
 19 44  1  1
 22 44  1  1
 21 45  1  1
 31 45  1  1
M  END
> <Source_Id>
D08386

> <Synonyms>
Pirarubicin hydrochloride
 Pinorubin (TN)
 Therarubicin (TN)

> <Source>
KEGG_Drug

> <Origin>
Drug

> <PreferredName>
Pirarubicin hydrochloride

> <Canonical_Smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O[C@@H]6CCCCO6)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
35704

> <Molecular_Formula>
C32H38ClNO12

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.20825671

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    4.2690   -0.2600    0.0000 O   0  0
   12.1200    1.2810    0.0000 O   0  0
   15.5880    0.2940    0.0000 O   0  0
   14.7270   -1.2090    0.0000 O   0  0
   15.5760    3.2940    0.0000 O   0  0
   13.8440    3.2880    0.0000 O   0  0
    6.0290   -1.2250    0.0000 N   0  0
    6.0290   -3.2940    0.0000 N   0  0
    8.6670   -1.7320    0.0000 N   0  0
    4.2690   -3.2600    0.0000 N   0  0
    3.4030   -1.7600    0.0000 N   0  0
   12.9910   -0.2160    0.0000 N   0  0
    2.5370   -3.2600    0.0000 N   0  0
    6.9350   -1.7390    0.0000 C   0  0
    6.9350   -2.7810    0.0000 C   0  0
    7.7990   -1.2360    0.0000 C   0  0
    5.1350   -1.7600    0.0000 C   0  0
    5.1350   -2.7600    0.0000 C   0  0
    9.5310   -1.2290    0.0000 C   0  0
    4.2690   -1.2600    0.0000 C   0  0
    3.4030   -2.7600    0.0000 C   0  0
   13.8560    0.2880    0.0000 C   0  0  1  0  0  0
   13.8520    1.2880    0.0000 C   0  0
   10.3990   -1.7260    0.0000 C   0  0
    9.5270   -0.2290    0.0000 C   0  0
   11.2590   -0.2220    0.0000 C   0  0
   11.2630   -1.2220    0.0000 C   0  0
   10.3910    0.2740    0.0000 C   0  0
   14.7160    1.7910    0.0000 C   0  0
   12.1230    0.2810    0.0000 C   0  0
   14.7230   -0.2090    0.0000 C   0  0
   14.7120    2.7910    0.0000 C   0  0
  1 20  2  0
  2 30  2  0
  3 31  1  0
  4 31  2  0
  5 32  1  0
  6 32  2  0
  7 14  1  0
  7 17  1  0
  8 15  1  0
  8 18  1  0
  9 16  1  0
  9 19  1  0
 10 18  1  0
 10 21  1  0
 11 20  1  0
 11 21  2  0
 12 22  1  0
 12 30  1  0
 13 21  1  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 17 20  1  0
 19 24  2  0
 19 25  1  0
 22 23  1  1
 22 31  1  0
 23 29  1  0
 24 27  1  0
 25 28  2  0
 26 27  2  0
 26 28  1  0
 26 30  1  0
 29 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00116

> <Synonyms>
Tetrahydrofolic acid

> <Origin>
Drug

> <PreferredName>
Tetrahydrofolic acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2)N1

> <MMDid>
35705

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    5.0930    0.3660    0.0000 O   0  0
    2.5900   -0.5810    0.0000 O   0  0
    2.1740    1.3750    0.0000 O   0  0
    4.0050   -1.9810    0.0000 O   0  0
    6.1810   -1.9810    0.0000 O   0  0
    6.8530    0.0880    0.0000 O   0  0
    4.2840   -0.2210    0.0000 C   0  0  2  0  0  0
    3.3330    0.0880    0.0000 C   0  0  2  0  0  0
    4.5930   -1.1720    0.0000 C   0  0
    3.1250    1.0660    0.0000 C   0  0
    5.5930   -1.1720    0.0000 C   0  0
    5.9020   -0.2210    0.0000 C   0  0
  7  1  1  1
  1 12  1  0
  8  2  1  1
  3 10  1  0
  4  9  2  0
  5 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00126

> <Synonyms>
Vitamin C

> <Origin>
Drug

> <PreferredName>
Vitamin C

> <Canonical_Smiles>
OC[C@H](O)[C@H]1OC(=C(O)C1=O)O

> <MMDid>
35706

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 42 43  0  0  1  0            999 V2000
    3.8660  -10.2500    0.0000 O   0  0
   11.6600   10.2500    0.0000 O   0  0
    3.0000   -7.7500    0.0000 C   0  0
    3.8660   -7.2500    0.0000 C   0  0
    3.0000   -8.7500    0.0000 C   0  0
    3.8660   -9.2500    0.0000 C   0  0
    4.7320   -7.7500    0.0000 C   0  0
   12.5260    7.7500    0.0000 C   0  0
    2.5000   -6.8840    0.0000 C   0  0
    2.0000   -7.7500    0.0000 C   0  0
   12.5260    8.7500    0.0000 C   0  0
    4.7320   -8.7500    0.0000 C   0  0
   11.6600    9.2500    0.0000 C   0  0
   11.6600    7.2500    0.0000 C   0  0
    3.8660   -6.2500    0.0000 C   0  0
   10.7940    8.7500    0.0000 C   0  0
   10.7940    7.7500    0.0000 C   0  0
   13.0260    6.8840    0.0000 C   0  0
   13.5260    7.7500    0.0000 C   0  0
    5.5980   -7.2500    0.0000 C   0  0
    4.7320   -5.7500    0.0000 C   0  0
   11.6600    6.2500    0.0000 C   0  0
    9.9280    7.2500    0.0000 C   0  0
    4.7320   -4.7500    0.0000 C   0  0
   10.7940    5.7500    0.0000 C   0  0
    3.8660   -4.2500    0.0000 C   0  0
   10.7940    4.7500    0.0000 C   0  0
    5.5980   -4.2500    0.0000 C   0  0
   11.6600    4.2500    0.0000 C   0  0
    9.9280    4.2500    0.0000 C   0  0
    5.5980   -3.2500    0.0000 C   0  0
    9.9280    3.2500    0.0000 C   0  0
    6.4640   -2.7500    0.0000 C   0  0
    6.4640   -1.7500    0.0000 C   0  0
    9.0620    2.7500    0.0000 C   0  0
    9.0620    1.7500    0.0000 C   0  0
    5.5980   -1.2500    0.0000 C   0  0
    7.3300   -1.2500    0.0000 C   0  0
    8.1960    1.2500    0.0000 C   0  0
    9.9280    1.2500    0.0000 C   0  0
    7.3300   -0.2500    0.0000 C   0  0
    8.1960    0.2500    0.0000 C   0  0
  1  6  1  0
  2 13  1  0
  3  4  1  0
  3  5  1  0
  3  9  1  0
  3 10  1  0
  4  7  1  0
  4 15  1  0
  5  6  1  0
  6 12  1  0
  7 12  2  0
  7 20  1  0
  8 11  1  0
  8 14  1  0
  8 18  1  0
  8 19  1  0
 11 13  1  0
 13 16  1  0
 14 17  2  0
 14 22  1  0
 15 21  2  0
 16 17  1  0
 17 23  1  0
 21 24  1  0
 22 25  2  0
 24 26  1  0
 24 28  2  0
 25 27  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
 30 32  1  0
 31 33  2  0
 32 35  2  0
 33 34  1  0
 34 37  1  0
 34 38  2  0
 35 36  1  0
 36 39  2  0
 36 40  1  0
 38 41  1  0
 39 42  1  0
 41 42  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00137

> <Synonyms>
Xanthophyll

> <Origin>
Drug

> <PreferredName>
Xanthophyll

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C)\C=C\C=C(/C)\C=C\C2C(=CC(O)CC2(C)C)C

> <MMDid>
35707

> <Molecular_Formula>
C40H56O2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.42803

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
    8.9280    1.3450    0.0000 P   0  0
    5.4640    1.3450    0.0000 O   0  0
    8.0620    0.8450    0.0000 O   0  0
    5.4640   -0.6550    0.0000 O   0  0
    9.7940    1.8450    0.0000 O   0  0
    8.4280    2.2110    0.0000 O   0  0
    9.4280    0.4790    0.0000 O   0  0
    4.5980   -0.1550    0.0000 O   0  0
    6.3300   -2.1550    0.0000 O   0  0
   13.2580    1.8450    0.0000 O   0  0
   12.3920    0.3450    0.0000 O   0  0
   11.5260    2.8450    0.0000 N   0  0
    6.3300    0.8450    0.0000 C   0  0  1  0  0  0
    7.1960    1.3450    0.0000 C   0  0
    6.3300   -0.1550    0.0000 C   0  0
    3.7320    1.3450    0.0000 C   0  0
    4.5980    0.8450    0.0000 C   0  0
    2.8660    0.8450    0.0000 C   0  0
   10.6600    1.3450    0.0000 C   0  0
   11.5260    1.8450    0.0000 C   0  0  1  0  0  0
    2.0000    1.3450    0.0000 C   0  0
    5.4640   -1.6550    0.0000 C   0  0
    4.5980   -2.1550    0.0000 C   0  0
   12.3920    1.3450    0.0000 C   0  0
    4.5980   -3.1550    0.0000 C   0  0
  1  3  1  0
  1  5  1  1
  1  6  1  6
  1  7  2  0
 13  2  1  1
  2 17  1  0
  3 14  1  0
  4 15  1  0
  4 22  1  0
  5 19  1  0
  8 17  2  0
  9 22  2  0
 10 24  1  0
 11 24  2  0
 20 12  1  6
 13 14  1  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 18 21  1  0
 19 20  1  0
 20 24  1  0
 22 23  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00144

> <Synonyms>
Phosphatidylserine

> <Origin>
Drug

> <PreferredName>
Phosphatidylserine

> <Canonical_Smiles>
CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
35708

> <Molecular_Formula>
C13H24NO10P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.113786

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    9.6100    5.5060    0.0000 O   0  0
    2.0000   -5.0140    0.0000 O   0  0
    5.4640    0.9860    0.0000 C   0  0  2  0  0  0
    6.4100    1.2910    0.0000 C   0  0  2  0  0  0
    5.4640   -0.0140    0.0000 C   0  0
    6.9940    0.4860    0.0000 C   0  0
    6.4100   -0.3180    0.0000 C   0  0
    4.5980    1.4860    0.0000 C   0  0
    6.7210    2.2420    0.0000 C   0  0  1  0  0  0
    4.5980   -0.5140    0.0000 C   0  0
    5.4640    1.9860    0.0000 C   0  0
    3.7320    0.9860    0.0000 C   0  0
    3.7320   -0.0140    0.0000 C   0  0
    7.7000    2.4480    0.0000 C   0  0
    6.0530    2.9860    0.0000 C   0  0
    4.5980   -1.5140    0.0000 C   0  0
    8.0100    3.3980    0.0000 C   0  0
    8.9890    3.6050    0.0000 C   0  0
    3.7320   -2.0140    0.0000 C   0  0
    9.2990    4.5550    0.0000 C   0  0
    3.7320   -3.0140    0.0000 C   0  0
    2.8660   -3.5140    0.0000 C   0  0
    8.3490    4.8660    0.0000 C   0  0
   10.2500    4.2440    0.0000 C   0  0
    4.5980   -3.5140    0.0000 C   0  0
    2.8660   -4.5140    0.0000 C   0  0  1  0  0  0
    4.5980   -4.5140    0.0000 C   0  0
    3.7320   -5.0140    0.0000 C   0  0
    5.4640   -3.0140    0.0000 C   0  0
  1 20  1  0
 26  2  1  1
  3  4  1  0
  3  5  1  0
  3  8  1  6
  3 11  1  1
  4  6  1  1
  4  9  1  0
  5  7  1  0
  5 10  1  0
  6  7  1  0
  8 12  1  0
  9 14  1  0
  9 15  1  6
 10 13  1  0
 10 16  2  0
 12 13  1  0
 14 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  2  0
 20 23  1  0
 20 24  1  0
 21 22  1  0
 21 25  1  0
 22 26  1  0
 25 27  1  0
 25 29  2  0
 26 28  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00146

> <Synonyms>
Calcidiol

> <Origin>
Drug

> <PreferredName>
Calcidiol

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CCC2\C(=C\C=C\3/C(CC[C@H](C3)O)=C)\CCC[C@]12C

> <MMDid>
35709

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    2.0000   -4.8460    0.0000 O   0  0
    5.4640    1.1540    0.0000 C   0  0  2  0  0  0
    6.4100    1.4580    0.0000 C   0  0  2  0  0  0
    5.4640    0.1540    0.0000 C   0  0  1  0  0  0
    6.9940    0.6540    0.0000 C   0  0
    6.4100   -0.1510    0.0000 C   0  0
    4.5980    1.6540    0.0000 C   0  0
    6.7210    2.4090    0.0000 C   0  0  2  0  0  0
    4.5980   -0.3460    0.0000 C   0  0
    5.4640    2.1540    0.0000 C   0  0
    3.7320    1.1540    0.0000 C   0  0
    3.7320    0.1540    0.0000 C   0  0
    6.0530    3.1530    0.0000 C   0  0
    7.7000    2.6150    0.0000 C   0  0
    4.5980   -1.3460    0.0000 C   0  0
    8.0100    3.5660    0.0000 C   0  0
    3.7320   -1.8460    0.0000 C   0  0
    8.9890    3.7720    0.0000 C   0  0  1  0  0  0
    3.7320   -2.8460    0.0000 C   0  0
    9.2990    4.7220    0.0000 C   0  0
    2.8660   -3.3460    0.0000 C   0  0
    9.6560    3.0270    0.0000 C   0  0
    4.5980   -3.3460    0.0000 C   0  0
    2.8660   -4.3460    0.0000 C   0  0  2  0  0  0
    4.5980   -4.3460    0.0000 C   0  0
    3.7320   -4.8460    0.0000 C   0  0
    8.6320    5.4660    0.0000 C   0  0
   10.2780    4.9280    0.0000 C   0  0
    5.4640   -2.8460    0.0000 C   0  0
 24  1  1  6
  2  3  1  0
  2  4  1  0
  2  7  1  6
  2 10  1  1
  3  5  1  1
  3  8  1  0
  4  6  1  1
  4  9  1  0
  5  6  1  0
  7 11  1  0
  8 13  1  6
  8 14  1  0
  9 12  1  0
  9 15  2  0
 11 12  1  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  1  0
 18 22  1  1
 19 21  1  0
 19 23  1  0
 20 27  1  0
 20 28  1  0
 21 24  1  0
 23 25  1  0
 23 29  2  0
 24 26  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00153

> <Synonyms>
Ergocalciferol

> <Origin>
Drug

> <PreferredName>
Ergocalciferol

> <Canonical_Smiles>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C(CC[C@@H](C3)O)=C)\CCC[C@]12C

> <MMDid>
35710

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    2.5370    0.0000    0.0000 O   0  0
    3.4030    1.5000    0.0000 O   0  0
   12.0630    0.5000    0.0000 C   0  0
   12.9290    0.0000    0.0000 C   0  0
   12.9290   -1.0000    0.0000 C   0  0
   11.1970    0.0000    0.0000 C   0  0
   12.0630   -1.5000    0.0000 C   0  0
   11.1970   -1.0000    0.0000 C   0  0
   12.5630    1.3660    0.0000 C   0  0
   11.5630    1.3660    0.0000 C   0  0
   10.3310    0.5000    0.0000 C   0  0
   10.3310   -1.5000    0.0000 C   0  0
    9.4650    0.0000    0.0000 C   0  0
    8.5990    0.5000    0.0000 C   0  0
    8.5990    1.5000    0.0000 C   0  0
    7.7330    0.0000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    6.0010    0.0000    0.0000 C   0  0
    5.1350    0.5000    0.0000 C   0  0
    5.1350    1.5000    0.0000 C   0  0
    4.2690    0.0000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
  1 22  1  0
  2 22  2  0
  3  4  1  0
  3  6  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  5  7  1  0
  6  8  2  0
  6 11  1  0
  7  8  1  0
  8 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00755
DB00982

> <Synonyms>
Tretinoin
Isotretinoin

> <Origin>
Drug
Drug

> <PreferredName>
Tretinoin

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C

> <MMDid>
35711

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    2.0000   -4.8460    0.0000 O   0  0
    5.4640   -4.8460    0.0000 O   0  0
    5.4640    1.1540    0.0000 C   0  0  2  0  0  0
    6.4100    1.4580    0.0000 C   0  0  2  0  0  0
    5.4640    0.1540    0.0000 C   0  0  1  0  0  0
    6.9940    0.6540    0.0000 C   0  0
    6.4100   -0.1510    0.0000 C   0  0
    4.5980    1.6540    0.0000 C   0  0
    6.7210    2.4090    0.0000 C   0  0  1  0  0  0
    4.5980   -0.3460    0.0000 C   0  0
    5.4640    2.1540    0.0000 C   0  0
    3.7320    1.1540    0.0000 C   0  0
    3.7320    0.1540    0.0000 C   0  0
    7.7000    2.6150    0.0000 C   0  0
    6.0530    3.1530    0.0000 C   0  0
    4.5980   -1.3460    0.0000 C   0  0
    8.0100    3.5660    0.0000 C   0  0
    8.9890    3.7720    0.0000 C   0  0
    3.7320   -1.8460    0.0000 C   0  0
    9.2990    4.7220    0.0000 C   0  0
    3.7320   -2.8460    0.0000 C   0  0
    2.8660   -3.3460    0.0000 C   0  0
    4.5980   -3.3460    0.0000 C   0  0
    8.6320    5.4660    0.0000 C   0  0
   10.2780    4.9280    0.0000 C   0  0
    2.8660   -4.3460    0.0000 C   0  0  2  0  0  0
    4.5980   -4.3460    0.0000 C   0  0  2  0  0  0
    3.7320   -4.8460    0.0000 C   0  0
    5.4640   -2.8460    0.0000 C   0  0
 26  1  1  6
 27  2  1  1
  3  4  1  0
  3  5  1  0
  3  8  1  6
  3 11  1  1
  4  6  1  1
  4  9  1  0
  5  7  1  1
  5 10  1  0
  6  7  1  0
  8 12  1  0
  9 14  1  0
  9 15  1  6
 10 13  1  0
 10 16  2  0
 12 13  1  0
 14 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  2  0
 20 24  1  0
 20 25  1  0
 21 22  1  0
 21 23  1  0
 22 26  1  0
 23 27  1  0
 23 29  2  0
 26 28  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01436

> <Synonyms>
Alfacalcidol

> <Origin>
Drug

> <PreferredName>
Alfacalcidol

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C\3/C([C@H](C[C@@H](C3)O)O)=C)\CCC[C@]12C

> <MMDid>
35712

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   -0.1170   -2.5040    0.0000 C   0  0
    0.4350   -1.8910    0.0000 C   0  0
    1.2420   -2.0620    0.0000 C   0  0
    1.4970   -2.8470    0.0000 C   0  0
    2.3040   -3.0190    0.0000 C   0  0
    2.8560   -2.4060    0.0000 O   0  0
    2.5590   -3.8030    0.0000 C   0  0
    2.3880   -4.6100    0.0000 C   0  0
    3.1720   -4.3550    0.0000 C   0  0
    0.1800   -1.1060    0.0000 C   0  0
    0.6650   -0.4390    0.0000 C   0  0
    0.1800    0.2280    0.0000 C   0  0
   -0.6040   -0.0260    0.0000 C   0  0
   -1.3190    0.3860    0.0000 C   0  0
   -2.0330   -0.0260    0.0000 C   0  0
   -2.0330   -0.8510    0.0000 C   0  0
   -1.3190   -1.2640    0.0000 C   0  0
   -0.6040   -0.8510    0.0000 C   0  0
   -0.6630   -1.6740    0.0000 C   0  0
   -1.3190    1.2110    0.0000 C   0  0
   -0.6040    1.6240    0.0000 C   0  0
   -0.6040    2.4490    0.0000 C   0  0
    0.1100    2.8610    0.0000 C   0  0
    0.1100    3.6860    0.0000 C   0  0
    0.8250    4.0990    0.0000 O   0  0
   -0.6040    4.0990    0.0000 C   0  0
   -1.3190    3.6860    0.0000 C   0  0
   -2.0330    4.0990    0.0000 O   0  0
   -1.3190    2.8610    0.0000 C   0  0
   -2.0330    2.4490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02300

> <Synonyms>
Calcipotriol

> <Origin>
Drug

> <PreferredName>
Calcipotriol

> <Canonical_Smiles>
CC(\C=C\C(O)C1CC1)C2CCC3\C(=C/C=C\4/CC(O)CC(O)C4=C)\CCCC23C

> <MMDid>
35713

> <Molecular_Formula>
C27H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.297745

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    6.8670    0.3360    0.0000 Cl  0  0
    4.7690   -1.0310    0.0000 O   0  0
    4.2690   -0.1640    0.0000 C   0  0
    3.7690    0.7020    0.0000 C   0  0
    4.2690    1.5680    0.0000 C   0  0
    5.1350    0.3360    0.0000 C   0  0
    3.4030   -0.6640    0.0000 C   0  0
    6.0010   -0.1640    0.0000 C   0  0
    2.5370   -1.1640    0.0000 C   0  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
  6  8  2  0
  7  9  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00189

> <Synonyms>
Ethchlorvynol

> <Origin>
Drug

> <PreferredName>
Ethchlorvynol

> <Canonical_Smiles>
CCC(O)(C=CCl)C#C

> <MMDid>
35714

> <Molecular_Formula>
C7H9ClO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.03419271

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    6.3300    0.5600    0.0000 O   0  0
    5.4640   -0.9400    0.0000 O   0  0
    2.8660   -1.4400    0.0000 N   0  0
    3.7320    0.0600    0.0000 C   0  0  1  0  0  0
    2.8660    0.5600    0.0000 C   0  0
    2.8660    1.5600    0.0000 C   0  0
    4.5980    0.5600    0.0000 C   0  0
    3.7320   -0.9400    0.0000 C   0  0
    2.0000    2.0600    0.0000 C   0  0
    3.7320    2.0600    0.0000 C   0  0
    5.4640    0.0600    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3  8  1  0
  4  5  1  1
  4  7  1  0
  4  8  1  0
  5  6  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00230

> <Synonyms>
Pregabalin

> <Origin>
Drug

> <PreferredName>
Pregabalin

> <Canonical_Smiles>
CC(C)C[C@H](CN)CC(=O)O

> <MMDid>
35715

> <Molecular_Formula>
C8H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.125929

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    5.7320    0.2010    0.0000 O   0  0
    2.2680    0.2010    0.0000 O   0  0
    4.0000   -2.7990    0.0000 O   0  0
    4.8660   -1.2990    0.0000 N   0  0
    3.1340   -1.2990    0.0000 N   0  0
    4.0000    0.2010    0.0000 C   0  0
    4.5000    1.0670    0.0000 C   0  0
    4.0000    1.9330    0.0000 C   0  0
    3.5000    1.0670    0.0000 C   0  0
    4.8660   -0.2990    0.0000 C   0  0
    3.1340   -0.2990    0.0000 C   0  0
    3.0000    1.9330    0.0000 C   0  0
    4.5000    2.7990    0.0000 C   0  0
    2.5000    1.0670    0.0000 C   0  0
    4.0000   -1.7990    0.0000 C   0  0
    2.0000    1.9330    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 15  2  0
  4 10  1  0
  4 15  1  0
  5 11  1  0
  5 15  1  0
  6  7  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7  8  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00241

> <Synonyms>
Butalbital

> <Origin>
Drug

> <PreferredName>
Butalbital

> <Canonical_Smiles>
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O

> <MMDid>
35716

> <Molecular_Formula>
C11H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.116093

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    2.2680    0.2010    0.0000 O   0  0
    5.7320    0.2010    0.0000 O   0  0
    4.0000   -2.7990    0.0000 O   0  0
    3.1340   -1.2990    0.0000 N   0  0
    4.8660   -1.2990    0.0000 N   0  0
    4.0000    0.2010    0.0000 C   0  0
    4.5000    1.0670    0.0000 C   0  0
    3.5000    1.0670    0.0000 C   0  0
    4.0000    1.9330    0.0000 C   0  0
    3.1340   -0.2990    0.0000 C   0  0
    4.8660   -0.2990    0.0000 C   0  0
    5.5000    1.0670    0.0000 C   0  0
    4.0000   -1.7990    0.0000 C   0  0
    4.5000    2.7990    0.0000 C   0  0
    2.5000    1.0670    0.0000 C   0  0
    2.2680   -1.7990    0.0000 C   0  0
    5.7320   -1.7990    0.0000 C   0  0
    2.0000    1.9330    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 13  2  0
  4 10  1  0
  4 13  1  0
  4 16  1  0
  5 11  1  0
  5 13  1  0
  5 17  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  7 12  1  0
  8 15  1  0
  9 14  1  0
 15 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00306

> <Synonyms>
Talbutal

> <Origin>
Drug

> <PreferredName>
Talbutal

> <Canonical_Smiles>
CCC(C)C1(CC=C)C(=O)N(C)C(=O)N(C)C1=O

> <MMDid>
35717

> <Molecular_Formula>
C13H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.147393

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    7.7330   -0.5490    0.0000 O   0  0
    4.2690   -0.5490    0.0000 O   0  0
    8.5990    0.9510    0.0000 O   0  0
    3.4030   -2.0490    0.0000 O   0  0
    9.4650   -0.5490    0.0000 N   0  0
    2.5370   -0.5490    0.0000 N   0  0
    6.0010   -0.5490    0.0000 C   0  0
    5.5010    0.3170    0.0000 C   0  0
    6.8670   -0.0490    0.0000 C   0  0
    5.1350   -1.0490    0.0000 C   0  0
    6.5010   -1.4150    0.0000 C   0  0
    6.0010    1.1830    0.0000 C   0  0
    5.5010    2.0490    0.0000 C   0  0
    8.5990   -0.0490    0.0000 C   0  0
    3.4030   -1.0490    0.0000 C   0  0
  1  9  1  0
  1 14  1  0
  2 10  1  0
  2 15  1  0
  3 14  2  0
  4 15  2  0
  5 14  1  0
  6 15  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00371

> <Synonyms>
Meprobamate

> <Origin>
Drug

> <PreferredName>
Meprobamate

> <Canonical_Smiles>
CCCC(C)(COC(=O)N)COC(=O)N

> <MMDid>
35718

> <Molecular_Formula>
C9H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.126658

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    3.2470   -2.8970    0.0000 Cl  0  0
    6.0300    1.3620    0.0000 O   0  0
    5.0550    1.1400    0.0000 N   0  0
    2.8080    1.1400    0.0000 N   0  0
    2.9970    2.8220    0.0000 N   0  0
    4.8320    0.1650    0.0000 C   0  0
    3.9310   -0.2690    0.0000 C   0  0
    4.4310    1.9210    0.0000 C   0  0
    5.6140   -0.4590    0.0000 C   0  0
    3.0300    0.1650    0.0000 C   0  0
    3.4310    1.9210    0.0000 C   0  0
    4.0250   -1.3070    0.0000 C   0  0
    2.1600   -0.4090    0.0000 C   0  0
    6.5450   -0.0940    0.0000 C   0  0
    5.4650   -1.4480    0.0000 C   0  0
    3.1690   -1.9000    0.0000 C   0  0
    2.2300   -1.4480    0.0000 C   0  0
    7.3270   -0.7170    0.0000 C   0  0
    6.2470   -2.0710    0.0000 C   0  0
    7.1780   -1.7060    0.0000 C   0  0
    2.0000    2.8970    0.0000 C   0  0
  1 16  1  0
  2  3  1  0
  3  6  1  0
  3  8  1  0
  4 10  2  0
  4 11  1  0
  5 11  2  0
  5 21  1  0
  6  7  2  0
  6  9  1  0
  7 10  1  0
  7 12  1  0
  8 11  1  0
  9 14  2  0
  9 15  1  0
 10 13  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 16 17  1  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00475

> <Synonyms>
Chlordiazepoxide

> <Origin>
Drug

> <PreferredName>
Chlordiazepoxide

> <Canonical_Smiles>
C\N=C/1\CN(O)C(=C2C=C(Cl)C=CC2=N1)c3ccccc3

> <MMDid>
35719

> <Molecular_Formula>
C16H14ClN3O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.08253971

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    3.7060    0.0000    0.0000 O   0  0
    2.5920   -1.3270    0.0000 O   0  0
    3.8400    2.5000    0.0000 N   0  0
    4.7060    0.0000    0.0000 C   0  0
    4.7060    1.0000    0.0000 C   0  0
    5.7060    0.0000    0.0000 C   0  0
    3.8400    1.5000    0.0000 C   0  0
    4.7060   -1.0000    0.0000 C   0  0
    5.5720    1.5000    0.0000 C   0  0
    6.6450    0.3420    0.0000 C   0  0
    5.5720   -1.5000    0.0000 C   0  0
    3.8400   -1.5000    0.0000 C   0  0
    2.7660   -0.3420    0.0000 C   0  0
    2.9740    3.0000    0.0000 C   0  0
    4.7060    3.0000    0.0000 C   0  0
    6.8190    1.3270    0.0000 C   0  0
    7.4120   -0.3010    0.0000 C   0  0
    5.5720   -2.5000    0.0000 C   0  0
    3.8400   -2.5000    0.0000 C   0  0
    2.0000    0.3010    0.0000 C   0  0
    4.7060   -3.0000    0.0000 C   0  0
    7.7590    1.6690    0.0000 C   0  0
    8.3510    0.0410    0.0000 C   0  0
    8.5250    1.0260    0.0000 C   0  0
    2.1740    1.2860    0.0000 C   0  0
  1  4  1  0
  1 13  1  0
  2 13  2  0
  3  7  1  0
  3 14  1  0
  3 15  1  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
 10 16  2  0
 10 17  1  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 16 22  1  0
 17 23  2  0
 18 21  2  0
 19 21  1  0
 20 25  1  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00647

> <Synonyms>
Propoxyphene

> <Origin>
Drug

> <PreferredName>
Propoxyphene

> <Canonical_Smiles>
CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2

> <MMDid>
35720

> <Molecular_Formula>
C22H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.219829

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    8.6500    1.4950    0.0000 O   0  0
    2.0000   -2.8120    0.0000 O   0  0
   10.2960    0.9570    0.0000 O   0  0
    5.6610   -0.7600    0.0000 C   0  0  1  0  0  0
    6.5270   -1.2600    0.0000 C   0  0  2  0  0  0
    7.3930   -0.7600    0.0000 C   0  0  1  0  0  0
    7.3930    0.2400    0.0000 C   0  0  2  0  0  0
    4.7510   -1.2670    0.0000 C   0  0  2  0  0  0
    4.7430   -2.3080    0.0000 C   0  0  1  0  0  0
    5.6610    0.2400    0.0000 C   0  0
    6.5270    0.7400    0.0000 C   0  0
    6.5430   -2.3020    0.0000 C   0  0
    8.3390    0.5450    0.0000 C   0  0  2  0  0  0
    8.3390   -1.0650    0.0000 C   0  0
    5.6450   -2.8290    0.0000 C   0  0
    3.8240   -0.7030    0.0000 C   0  0
    8.9230   -0.2600    0.0000 C   0  0
    7.3930    1.2400    0.0000 C   0  0
    3.8080   -2.8580    0.0000 C   0  0
    4.7590   -0.2670    0.0000 C   0  0
    2.8760   -1.2310    0.0000 C   0  0  2  0  0  0
    2.8680   -2.3160    0.0000 C   0  0
    2.0160   -0.7210    0.0000 C   0  0
    9.6280    1.7020    0.0000 C   0  0
    9.9390    2.6520    0.0000 C   0  0
   10.9180    2.8580    0.0000 C   0  0
 13  1  1  1
  1 24  1  0
  2 22  2  0
  3 24  2  0
  4  5  1  0
  4  8  1  0
  4 10  1  1
  5  6  1  0
  5 12  1  6
  6  7  1  0
  6 14  1  1
  7 11  1  6
  7 13  1  0
  7 18  1  1
  8  9  1  0
  8 16  1  6
  8 20  1  1
  9 15  1  0
  9 19  1  1
 10 11  1  0
 12 15  1  0
 13 17  1  0
 14 17  1  0
 16 21  1  0
 19 22  1  0
 21 22  1  0
 21 23  1  6
 24 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00858

> <Synonyms>
Dromostanolone

> <Origin>
Drug

> <PreferredName>
Dromostanolone

> <Canonical_Smiles>
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
35721

> <Molecular_Formula>
C23H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.266445

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    5.4640   -0.9900    0.0000 O   0  0
    8.4030   -2.1830    0.0000 O   0  0
    6.7080   -2.5440    0.0000 O   0  0
    4.5980    0.5100    0.0000 O   0  0
    8.3010    2.2960    0.0000 N   0  0
    8.7790    0.3470    0.0000 C   0  0
    9.0380    1.3130    0.0000 C   0  0
    7.2440   -0.8960    0.0000 C   0  0  2  0  0  0
   10.6110   -0.4120    0.0000 C   0  0
   10.8700    0.5540    0.0000 C   0  0
    6.4350    0.5050    0.0000 C   0  0
    6.3300   -0.4900    0.0000 C   0  0  2  0  0  0
    7.8010    3.1620    0.0000 C   0  0
    7.4520   -1.8740    0.0000 C   0  0
    4.5980   -0.4900    0.0000 C   0  0
    8.6110   -3.1620    0.0000 C   0  0
    3.7320   -0.9900    0.0000 C   0  0
    3.7320   -1.9900    0.0000 C   0  0
    2.8660   -0.4900    0.0000 C   0  0
    2.8660   -2.4900    0.0000 C   0  0
    2.0000   -0.9900    0.0000 C   0  0
    2.0000   -1.9900    0.0000 C   0  0
 12  1  1  1
  1 15  1  0
  2 14  1  0
  2 16  1  0
  3 14  2  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  8 14  1  1
  9 10  1  0
 11 12  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00907

> <Synonyms>
Cocaine

> <Origin>
Drug

> <PreferredName>
Cocaine

> <Canonical_Smiles>
COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3

> <MMDid>
35722

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

 34 40  0  0  1  0            999 V2000
    5.0400   -2.6340    0.0000 O   0  0
    7.4800   -2.8340    0.0000 O   0  0
    8.4630   -0.1320    0.0000 O   0  0
    2.6200   -2.8340    0.0000 O   0  0
    6.0150    1.3750    0.0000 N   0  0
    6.0150   -0.2960    0.0000 C   0  0  2  0  0  0
    5.5330   -1.1320    0.0000 C   0  0  1  0  0  0
    6.9800   -1.9680    0.0000 C   0  0  2  0  0  0
    6.0150   -1.9680    0.0000 C   0  0
    7.4630   -1.1320    0.0000 C   0  0  2  0  0  0
    6.9800   -0.2960    0.0000 C   0  0
    5.5330    0.5400    0.0000 C   0  0  1  0  0  0
    6.7120   -0.7460    0.0000 C   0  0
    6.3480   -1.4750    0.0000 C   0  0
    5.0500   -0.2960    0.0000 C   0  0
    4.5680   -1.1320    0.0000 C   0  0
    4.5680    0.5400    0.0000 C   0  0
    8.4630   -1.1320    0.0000 C   0  0
    5.0400    1.5490    0.0000 C   0  0
    4.0850   -0.2960    0.0000 C   0  0
    4.0850   -1.9680    0.0000 C   0  0
    6.9220    1.7970    0.0000 C   0  0
    9.4630   -1.1320    0.0000 C   0  0
    7.0100    2.7930    0.0000 C   0  0
    8.4630   -2.1320    0.0000 C   0  0
    3.1200   -0.2960    0.0000 C   0  0
    3.1200   -1.9680    0.0000 C   0  0
    6.5880    3.7000    0.0000 C   0  0
    7.5840    3.6120    0.0000 C   0  0
    6.9800   -3.7000    0.0000 C   0  0
    2.6370   -1.1320    0.0000 C   0  0
   10.4630   -1.1320    0.0000 C   0  0
    9.4630   -2.1320    0.0000 C   0  0
    9.4630   -0.1320    0.0000 C   0  0
  1  9  1  0
  1 21  1  0
  8  2  1  1
  2 30  1  0
  3 18  1  0
  4 27  1  0
  5 12  1  0
  5 19  1  0
  5 22  1  0
  6  7  1  0
  6 11  1  1
  6 12  1  0
  6 13  1  6
  7  9  1  0
  7 15  1  1
  7 16  1  6
  8  9  1  6
  8 10  1  0
  8 14  1  0
 10 11  1  0
 10 18  1  6
 12 17  1  1
 13 14  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 20  1  0
 18 23  1  0
 18 25  1  0
 20 26  1  0
 21 27  2  0
 22 24  1  0
 23 32  1  0
 23 33  1  0
 23 34  1  0
 24 28  1  0
 24 29  1  0
 26 31  2  0
 27 31  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00921

> <Synonyms>
Buprenorphine

> <Origin>
Drug

> <PreferredName>
Buprenorphine

> <Canonical_Smiles>
CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6OC2[C@]3(CCN4CC7CC7)c56

> <MMDid>
35723

> <Molecular_Formula>
C29H41NO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.303559

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    4.3730   -1.4920    0.0000 Cl  0  0
    2.8370    3.1430    0.0000 O   0  0
    2.2630   -3.1430    0.0000 O   0  5
    3.9900   -3.0070    0.0000 O   0  0
    2.6470    1.4600    0.0000 N   0  0
    4.8940    1.4600    0.0000 N   0  0
    3.0870   -2.5760    0.0000 N   0  3
    3.7700    0.0510    0.0000 C   0  0
    2.8700    0.4850    0.0000 C   0  0
    4.6720    0.4850    0.0000 C   0  0
    5.4530   -0.1380    0.0000 C   0  0
    3.8640   -0.9860    0.0000 C   0  0
    2.0000   -0.0880    0.0000 C   0  0
    4.2700    2.2420    0.0000 C   0  0
    3.0080   -1.5800    0.0000 C   0  0
    3.2700    2.2420    0.0000 C   0  0
    2.0700   -1.1280    0.0000 C   0  0
    5.3040   -1.1270    0.0000 C   0  0
    6.3840    0.2270    0.0000 C   0  0
    6.0860   -1.7510    0.0000 C   0  0
    7.1660   -0.3960    0.0000 C   0  0
    7.0170   -1.3850    0.0000 C   0  0
  1 18  1  0
  2 16  2  0
  3  7  1  0
  4  7  2  0
  5  9  1  0
  5 16  1  0
  6 10  2  0
  6 14  1  0
  7 15  1  0
  8  9  2  0
  8 10  1  0
  8 12  1  0
  9 13  1  0
 10 11  1  0
 11 18  2  0
 11 19  1  0
 12 15  2  0
 13 17  2  0
 14 16  1  0
 15 17  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   3  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01068

> <Synonyms>
Clonazepam

> <Origin>
Drug

> <PreferredName>
Clonazepam

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1

> <MMDid>
35724

> <Molecular_Formula>
C15H10ClN3O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.04106971

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    2.0000    0.1340    0.0000 O   0  0
    5.4640    0.1340    0.0000 O   0  0
    4.5980   -1.3660    0.0000 N   0  0
    3.7320    0.1340    0.0000 C   0  0
    2.8660   -1.3660    0.0000 C   0  0
    2.8660   -0.3660    0.0000 C   0  0
    3.2320    1.0000    0.0000 C   0  0
    4.2320    1.0000    0.0000 C   0  0
    4.5980   -0.3660    0.0000 C   0  0
    3.7320   -1.8660    0.0000 C   0  0
    2.0000   -1.8660    0.0000 C   0  0
    2.2320    1.0000    0.0000 C   0  0
    3.7320    1.8660    0.0000 C   0  0
  1  6  2  0
  2  9  2  0
  3  9  1  0
  3 10  1  0
  4  6  1  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01107

> <Synonyms>
Methyprylon

> <Origin>
Drug

> <PreferredName>
Methyprylon

> <Canonical_Smiles>
CCC1(CC)C(=O)NCC(C)C1=O

> <MMDid>
35725

> <Molecular_Formula>
C10H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.125929

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    3.4860    0.0000    0.0000 Na  0  3
    0.8880    3.5000    0.0000 O   0  0
    4.3520    3.5000    0.0000 O   0  0
    2.6200    0.5000    0.0000 O   0  5
    1.7540    2.0000    0.0000 N   0  0
    3.4860    2.0000    0.0000 N   0  0
    2.6200    3.5000    0.0000 C   0  0
    3.1200    4.3660    0.0000 C   0  0
    2.1200    4.3660    0.0000 C   0  0
    1.7540    3.0000    0.0000 C   0  0
    3.4860    3.0000    0.0000 C   0  0
    4.1200    4.3660    0.0000 C   0  0
    2.6200    5.2320    0.0000 C   0  0
    1.1200    4.3660    0.0000 C   0  0
    2.6200    1.5000    0.0000 C   0  0
    0.6200    5.2320    0.0000 C   0  0
  2 10  2  0
  3 11  2  0
  4 15  1  0
  5 10  1  0
  5 15  1  0
  6 11  1  0
  6 15  2  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
 14 16  2  0
M  CHG  2   1   1   4  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01352

> <Synonyms>
Aprobarbital

> <Origin>
Drug

> <PreferredName>
Aprobarbital

> <Canonical_Smiles>
[Na+].CC(C)C1(CC=C)C(=O)NC(=NC1=O)[O-]

> <MMDid>
35726

> <Molecular_Formula>
C10H13N2NaO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.082388

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    2.0000   -0.2320    0.0000 O   0  0
    5.4640   -0.2320    0.0000 O   0  0
    3.7320   -3.2320    0.0000 O   0  0
    2.8660   -1.7320    0.0000 N   0  0
    4.5980   -1.7320    0.0000 N   0  0
    3.7320   -0.2320    0.0000 C   0  0
    4.2320    0.6340    0.0000 C   0  0
    3.2320    0.6340    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    2.8660   -0.7320    0.0000 C   0  0
    4.5980   -0.7320    0.0000 C   0  0
    4.2320    2.3660    0.0000 C   0  0
    2.2320    0.6340    0.0000 C   0  0
    3.7320   -2.2320    0.0000 C   0  0
    3.7320    3.2320    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3 14  2  0
  4 10  1  0
  4 14  1  0
  5 11  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  0
  6 11  1  0
  7  9  1  0
  8 13  1  0
  9 12  1  0
 12 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01353

> <Synonyms>
Butethal

> <Origin>
Drug

> <PreferredName>
Butethal

> <Canonical_Smiles>
CCCCC1(CC)C(=O)NC(=O)NC1=O

> <MMDid>
35727

> <Molecular_Formula>
C10H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.116093

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    2.0570   -3.5680    0.0000 S   0  0
    2.0000    2.5190    0.0000 O   0  0
    3.7320   -0.4810    0.0000 N   0  0
    3.7320    2.5190    0.0000 N   0  0
    3.7320    1.5190    0.0000 C   0  0
    2.8660    1.0190    0.0000 C   0  0
    4.5980    1.0190    0.0000 C   0  0
    2.8660    0.0190    0.0000 C   0  0
    4.5980    0.0190    0.0000 C   0  0
    2.0000    1.5190    0.0000 C   0  0
    3.7320   -1.4810    0.0000 C   0  0
    2.8660   -1.9810    0.0000 C   0  0
    4.5980    3.0190    0.0000 C   0  0
    2.8660    3.0190    0.0000 C   0  0
    2.8660    4.0190    0.0000 C   0  0
    2.8660   -2.9810    0.0000 C   0  0
    4.5980    4.0190    0.0000 C   0  0
    5.4640    2.5190    0.0000 C   0  0
    2.0000    4.5190    0.0000 C   0  0
    5.4640    4.5190    0.0000 C   0  0
    6.3300    3.0190    0.0000 C   0  0
    3.6750   -3.5680    0.0000 C   0  0
    6.3300    4.0190    0.0000 C   0  0
    3.3660   -4.5190    0.0000 C   0  0
    2.3660   -4.5190    0.0000 C   0  0
  1 16  1  0
  1 25  1  0
  2 14  2  0
  3  8  1  0
  3  9  1  0
  3 11  1  0
  4  5  1  0
  4 13  1  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
 11 12  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 15  1  0
 15 19  1  0
 16 22  2  0
 17 20  1  0
 18 21  2  0
 20 23  2  0
 21 23  1  0
 22 24  1  0
 24 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01439

> <Synonyms>
3-Methylthiofentanyl

> <Origin>
Drug

> <PreferredName>
3-Methylthiofentanyl

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c3ccccc3

> <MMDid>
35728

> <Molecular_Formula>
C21H28N2OS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.192234

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    6.3300    0.2500    0.0000 O   0  0
    2.0000    0.7500    0.0000 O   0  5
    2.8660   -0.7500    0.0000 O   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320    0.7500    0.0000 C   0  0
    5.4640    0.7500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
  1  6  1  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
M  CHG  1   2  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01440

> <Synonyms>
Gamma Hydroxybutyric Acid

> <Origin>
Drug

> <PreferredName>
Gamma Hydroxybutyric Acid

> <Canonical_Smiles>
OCCCC(=O)[O-]

> <MMDid>
35729

> <Molecular_Formula>
C4H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
103.038971

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    2.8660   -0.6060    0.0000 O   0  0
    8.0100    1.3060    0.0000 N   0  0
    6.4100   -2.4110    0.0000 N   0  0
    7.7000    0.3550    0.0000 C   0  0
    7.3420    2.0500    0.0000 C   0  0
    8.9890    1.5120    0.0000 C   0  0
    6.7210    0.1490    0.0000 C   0  0
    6.4100   -0.8020    0.0000 C   0  0
    6.3640    1.8440    0.0000 C   0  0
    7.6530    3.0000    0.0000 C   0  0
    9.6560    0.7680    0.0000 C   0  0
    9.2990    2.4620    0.0000 C   0  0
    5.4640   -1.1060    0.0000 C   0  0
    5.4640   -2.1060    0.0000 C   0  0
    6.9940   -1.6060    0.0000 C   0  0
    4.5980   -0.6060    0.0000 C   0  0
    4.5980   -2.6060    0.0000 C   0  0
    3.7320   -1.1060    0.0000 C   0  0
    3.7320   -2.1060    0.0000 C   0  0
    2.0000   -1.1060    0.0000 C   0  0
  1 18  1  0
  1 20  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3 14  1  0
  3 15  1  0
  4  7  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  8 13  1  0
  8 15  2  0
 13 14  2  0
 13 16  1  0
 14 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01441

> <Synonyms>
5-Methoxy-N,N-diisopropyltryptamine

> <Origin>
Drug

> <PreferredName>
5-Methoxy-N,N-diisopropyltryptamine

> <Canonical_Smiles>
COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1

> <MMDid>
35730

> <Molecular_Formula>
C17H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.204513

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    7.8130   -1.2450    0.0000 O   0  0
    7.8130    0.3650    0.0000 O   0  0
    6.0010    1.5600    0.0000 O   0  0
    2.5370   -1.4400    0.0000 N   0  0
    4.2690   -1.4400    0.0000 C   0  0
    3.4030   -0.9400    0.0000 C   0  0
    5.1350   -0.9400    0.0000 C   0  0
    6.0010   -1.4400    0.0000 C   0  0
    6.8670   -0.9400    0.0000 C   0  0
    5.1350    0.0600    0.0000 C   0  0
    6.8670    0.0600    0.0000 C   0  0
    6.0010    0.5600    0.0000 C   0  0
    3.4030    0.0600    0.0000 C   0  0
    8.3970   -0.4400    0.0000 C   0  0
    5.1350    2.0600    0.0000 C   0  0
  1  9  1  0
  1 14  1  0
  2 11  1  0
  2 14  1  0
  3 12  1  0
  3 15  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  0
  6 13  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01442

> <Synonyms>
MMDA

> <Origin>
Drug

> <PreferredName>
MMDA

> <Canonical_Smiles>
COc1cc(CC(C)N)cc2OCOc12

> <MMDid>
35731

> <Molecular_Formula>
C11H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.105194

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    6.3780   -0.1370    0.0000 S   0  0
    3.7890   -1.8180    0.0000 S   0  0
    2.8660    1.7690    0.0000 N   0  0
    3.7320    1.2690    0.0000 C   0  0
    3.7320    0.2690    0.0000 C   0  0
    4.5980   -0.2310    0.0000 C   0  0
    4.5980    1.7690    0.0000 C   0  0
    2.8660    2.7690    0.0000 C   0  0
    2.0000    1.2690    0.0000 C   0  0
    5.4640    0.2690    0.0000 C   0  0
    4.5980   -1.2310    0.0000 C   0  0
    5.5690    1.2640    0.0000 C   0  0
    5.4070   -1.8180    0.0000 C   0  0
    6.5470    1.4720    0.0000 C   0  0
    5.0980   -2.7690    0.0000 C   0  0
    7.0470    0.6060    0.0000 C   0  0
    4.0980   -2.7690    0.0000 C   0  0
  1 10  1  0
  1 16  1  0
  2 11  1  0
  2 17  1  0
  3  4  1  0
  3  8  1  0
  3  9  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  6 10  1  0
  6 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01444

> <Synonyms>
Dimethylthiambutene

> <Origin>
Drug

> <PreferredName>
Dimethylthiambutene

> <Canonical_Smiles>
CC(C=C(c1cccs1)c2cccs2)N(C)C

> <MMDid>
35732

> <Molecular_Formula>
C14H17NS2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.080241

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    4.6780   -1.7940    0.0000 N   0  0
    6.2780    1.9220    0.0000 N   0  0
    4.9890    0.7660    0.0000 C   0  0
    4.6780   -0.1850    0.0000 C   0  0
    5.9670    0.9720    0.0000 C   0  0
    3.7320   -0.4900    0.0000 C   0  0
    3.7320   -1.4900    0.0000 C   0  0
    5.2620   -0.9900    0.0000 C   0  0
    6.6350    0.2280    0.0000 C   0  0
    2.8660    0.0100    0.0000 C   0  0
    2.8660   -1.9900    0.0000 C   0  0
    2.0000   -0.4900    0.0000 C   0  0
    2.0000   -1.4900    0.0000 C   0  0
  1  7  1  0
  1  8  1  0
  2  5  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  4  8  2  0
  5  9  1  0
  6  7  2  0
  6 10  1  0
  7 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01446

> <Synonyms>
Alpha-methyltryptamine

> <Origin>
Drug

> <PreferredName>
Alpha-methyltryptamine

> <Canonical_Smiles>
CC(N)Cc1c[nH]c2ccccc12

> <MMDid>
35733

> <Molecular_Formula>
C11H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.115698

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    2.8950    0.6310    0.0000 O   0  0
    4.2040    1.5820    0.0000 N   0  0
    2.6170    2.3910    0.0000 N   0  0
    3.7040    0.0430    0.0000 C   0  0
    4.5130    0.6310    0.0000 C   0  0
    3.7040   -0.9570    0.0000 C   0  0
    5.4640    0.3220    0.0000 C   0  0
    3.2040    1.5820    0.0000 C   0  0
    4.5700   -1.4570    0.0000 C   0  0
    2.8380   -1.4570    0.0000 C   0  0
    4.5700   -2.4570    0.0000 C   0  0
    2.8380   -2.4570    0.0000 C   0  0
    3.7040   -2.9570    0.0000 C   0  0
  1  4  1  0
  1  8  1  0
  2  5  1  0
  2  8  2  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  9  2  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01447

> <Synonyms>
4-Methylaminorex

> <Origin>
Drug

> <PreferredName>
4-Methylaminorex

> <Canonical_Smiles>
CC1N=C(N)OC1c2ccccc2

> <MMDid>
35734

> <Molecular_Formula>
C10H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.094963

$$$$

  SciTegic01210910592D

 30 35  0  0  1  0            999 V2000
    5.0400   -1.6820    0.0000 O   0  0
    7.4800   -1.8830    0.0000 O   0  0
    8.4630    0.8190    0.0000 O   0  0
    2.6200   -1.8830    0.0000 O   0  0
    6.0150    2.3270    0.0000 N   0  0
    6.0150    0.6550    0.0000 C   0  0  2  0  0  0
    5.5330   -0.1810    0.0000 C   0  0  1  0  0  0
    6.9800   -1.0170    0.0000 C   0  0  1  0  0  0
    6.0150   -1.0170    0.0000 C   0  0  2  0  0  0
    6.9800    0.6550    0.0000 C   0  0
    7.4630   -0.1810    0.0000 C   0  0  2  0  0  0
    5.5330    1.4910    0.0000 C   0  0  1  0  0  0
    6.7120    0.2050    0.0000 C   0  0
    6.3480   -0.5240    0.0000 C   0  0
    5.0500    0.6550    0.0000 C   0  0
    4.5680   -0.1810    0.0000 C   0  0
    4.5680    1.4910    0.0000 C   0  0
    8.4630   -0.1810    0.0000 C   0  0  1  0  0  0
    5.0400    2.5000    0.0000 C   0  0
    4.0850    0.6550    0.0000 C   0  0
    4.0850   -1.0170    0.0000 C   0  0
    9.4630   -0.1810    0.0000 C   0  0
    6.9220    2.7490    0.0000 C   0  0
    8.4630   -1.1810    0.0000 C   0  0
    3.1200    0.6550    0.0000 C   0  0
    3.1200   -1.0170    0.0000 C   0  0
    6.9800   -2.7490    0.0000 C   0  0
    2.6370   -0.1810    0.0000 C   0  0
    9.9630    0.6850    0.0000 C   0  0
   10.9630    0.6850    0.0000 C   0  0
  9  1  1  6
  1 21  1  0
  8  2  1  6
  2 27  1  0
 18  3  1  1
  4 26  1  0
  5 12  1  0
  5 19  1  0
  5 23  1  0
  6  7  1  0
  6 10  1  1
  6 12  1  0
  6 13  1  6
  7  9  1  0
  7 15  1  1
  7 16  1  6
  8  9  1  0
  8 11  1  0
  8 14  1  0
 11 10  1  6
 11 18  1  0
 12 17  1  1
 13 14  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 20  1  0
 18 22  1  6
 18 24  1  0
 20 25  1  0
 21 26  2  0
 22 29  1  0
 25 28  2  0
 26 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01450

> <Synonyms>
Dihydroetorphine

> <Origin>
Drug

> <PreferredName>
Dihydroetorphine

> <Canonical_Smiles>
CCC[C@@](C)(O)[C@H]1C[C@]23CC[C@]1(OC)[C@@H]4Oc5c(O)ccc6C[C@H]2N(C)CC[C@@]34c56

> <MMDid>
35735

> <Molecular_Formula>
C25H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.256609

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    2.5370   -1.2500    0.0000 O   0  0
    2.5370    2.7500    0.0000 O   0  0
    4.2690   -0.2500    0.0000 N   0  0
    4.2690    2.7500    0.0000 N   0  0
    4.2690    1.7500    0.0000 C   0  0
    3.4030    1.2500    0.0000 C   0  0
    5.1350    1.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0
    4.2690   -1.2500    0.0000 C   0  0
    3.4030   -1.7500    0.0000 C   0  0
    5.1350    3.2500    0.0000 C   0  0
    3.4030    3.2500    0.0000 C   0  0
    3.4030   -2.7500    0.0000 C   0  0
    3.4030    4.2500    0.0000 C   0  0
    5.1350    4.2500    0.0000 C   0  0
    6.0010    2.7500    0.0000 C   0  0
    4.2690   -3.2500    0.0000 C   0  0
    2.5370   -3.2500    0.0000 C   0  0
    2.5370    4.7500    0.0000 C   0  0
    6.0010    4.7500    0.0000 C   0  0
    6.8670    3.2500    0.0000 C   0  0
    6.8670    4.2500    0.0000 C   0  0
    4.2690   -4.2500    0.0000 C   0  0
    2.5370   -4.2500    0.0000 C   0  0
    3.4030   -4.7500    0.0000 C   0  0
  1 11  1  0
  2 13  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4 12  1  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 11 14  1  0
 12 16  2  0
 12 17  1  0
 13 15  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 24  1  0
 19 25  2  0
 21 23  2  0
 22 23  1  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01453

> <Synonyms>
Beta-hydroxyfentanyl

> <Origin>
Drug

> <PreferredName>
Beta-hydroxyfentanyl

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1)c3ccccc3

> <MMDid>
35736

> <Molecular_Formula>
C22H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.215078

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    6.2780    1.3060    0.0000 N   0  0
    4.6780   -2.4110    0.0000 N   0  0
    5.9670    0.3550    0.0000 C   0  0
    4.9890    0.1490    0.0000 C   0  0
    4.6780   -0.8020    0.0000 C   0  0
    3.7320   -1.1060    0.0000 C   0  0
    5.6100    2.0500    0.0000 C   0  0
    7.2570    1.5120    0.0000 C   0  0
    3.7320   -2.1060    0.0000 C   0  0
    5.2620   -1.6060    0.0000 C   0  0
    2.8660   -0.6060    0.0000 C   0  0
    5.9210    3.0000    0.0000 C   0  0
    7.5670    2.4620    0.0000 C   0  0
    2.8660   -2.6060    0.0000 C   0  0
    2.0000   -1.1060    0.0000 C   0  0
    2.0000   -2.1060    0.0000 C   0  0
  1  3  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  9  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01460

> <Synonyms>
Diethyltryptamine

> <Origin>
Drug

> <PreferredName>
Diethyltryptamine

> <Canonical_Smiles>
CCN(CC)CCc1c[nH]c2ccccc12

> <MMDid>
35737

> <Molecular_Formula>
C14H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.162648

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    3.5000    0.0000    0.0000 O   0  0
    6.0000   -0.8660    0.0000 O   0  0
    6.0000    0.8660    0.0000 O   0  0
    8.5000   -1.7320    0.0000 N   0  0
    4.5000    0.0000    0.0000 C   0  0
    4.5000   -1.0000    0.0000 C   0  0
    4.5000    1.0000    0.0000 C   0  0
    5.5000    0.0000    0.0000 C   0  0
    5.3660   -1.5000    0.0000 C   0  0
    3.6340    1.5000    0.0000 C   0  0
    3.6340   -1.5000    0.0000 C   0  0
    5.3660    1.5000    0.0000 C   0  0
    3.0000    0.8660    0.0000 C   0  0
    7.0000   -0.8660    0.0000 C   0  0
    7.5000   -1.7320    0.0000 C   0  0
    5.3660   -2.5000    0.0000 C   0  0
    3.6340    2.5000    0.0000 C   0  0
    3.6340   -2.5000    0.0000 C   0  0
    5.3660    2.5000    0.0000 C   0  0
    4.5000   -3.0000    0.0000 C   0  0
    4.5000    3.0000    0.0000 C   0  0
    2.0000    0.8660    0.0000 C   0  0
    9.0000   -2.5980    0.0000 C   0  0
    9.0000   -0.8660    0.0000 C   0  0
  1  5  1  0
  1 13  1  0
  2  8  1  0
  2 14  1  0
  3  8  2  0
  4 15  1  0
  4 23  1  0
  4 24  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  2  0
  6 11  1  0
  7 10  2  0
  7 12  1  0
  9 16  1  0
 10 17  1  0
 11 18  2  0
 12 19  2  0
 13 22  1  0
 14 15  1  0
 16 20  2  0
 17 21  2  0
 18 20  1  0
 19 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01461

> <Synonyms>
Dimenoxadol

> <Origin>
Drug

> <PreferredName>
Dimenoxadol

> <Canonical_Smiles>
CCOC(C(=O)OCCN(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
35738

> <Molecular_Formula>
C20H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.183444

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    9.9940   -3.6020    0.0000 O   0  0
    2.0000   -0.6380    0.0000 O   0  5
    2.8660   -2.1380    0.0000 O   0  0
    6.4100    0.6660    0.0000 N   0  0
    8.0100    2.7740    0.0000 N   0  0
    6.4100   -0.9430    0.0000 N   0  0
    2.8660   -1.1380    0.0000 N   0  3
    6.7210    1.6170    0.0000 C   0  0
    7.7000    1.8230    0.0000 C   0  0
    6.9940   -0.1380    0.0000 C   0  0
    5.4640    0.3620    0.0000 C   0  0
    5.4640   -0.6380    0.0000 C   0  0
    7.9940   -0.1380    0.0000 C   0  0
    8.9890    2.9800    0.0000 C   0  0
    7.3420    3.5180    0.0000 C   0  0
    4.5980    0.8620    0.0000 C   0  0
    8.4940   -1.0040    0.0000 C   0  0
    4.5980   -1.1380    0.0000 C   0  0
    3.7320   -0.6380    0.0000 C   0  0
    3.7320    0.3620    0.0000 C   0  0
    9.2990    3.9300    0.0000 C   0  0
    7.6530    4.4680    0.0000 C   0  0
    9.4940   -1.0040    0.0000 C   0  0
    7.9940   -1.8700    0.0000 C   0  0
    9.9940   -1.8700    0.0000 C   0  0
    8.4940   -2.7360    0.0000 C   0  0
    9.4940   -2.7360    0.0000 C   0  0
   10.9940   -3.6020    0.0000 C   0  0
   11.4940   -4.4680    0.0000 C   0  0
  1 27  1  0
  1 28  1  0
  2  7  1  0
  3  7  2  0
  4  8  1  0
  4 10  1  0
  4 11  1  0
  5  9  1  0
  5 14  1  0
  5 15  1  0
  6 10  2  0
  6 12  1  0
  7 19  1  0
  8  9  1  0
 10 13  1  0
 11 12  2  0
 11 16  1  0
 12 18  1  0
 13 17  1  0
 14 21  1  0
 15 22  1  0
 16 20  2  0
 17 23  2  0
 17 24  1  0
 18 19  2  0
 19 20  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 28 29  1  0
M  CHG  2   2  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01462

> <Synonyms>
Etonitazene

> <Origin>
Drug

> <PreferredName>
Etonitazene

> <Canonical_Smiles>
CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)[N+](=O)[O-])cc1

> <MMDid>
35739

> <Molecular_Formula>
C22H28N4O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.216141

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    3.5000    3.5000    0.0000 O   0  0
    4.1340   -1.8660    0.0000 O   0  0
    4.0770   -3.9540    0.0000 O   0  0
    4.6740    4.4850    0.0000 O   0  0
    5.0000    0.6340    0.0000 N   0  0
    5.0000    2.6340    0.0000 C   0  0
    5.8660    2.1340    0.0000 C   0  0
    4.1340    2.1340    0.0000 C   0  0
    5.8660    1.1340    0.0000 C   0  0
    4.1340    1.1340    0.0000 C   0  0
    5.7660    3.2770    0.0000 C   0  0
    5.0000   -0.3660    0.0000 C   0  0
    4.5000    3.5000    0.0000 C   0  0
    4.1340   -0.8660    0.0000 C   0  0
    5.5920    4.2620    0.0000 C   0  0
    6.7060    2.9350    0.0000 C   0  0
    3.2680   -3.3660    0.0000 C   0  0
    2.4590   -3.9540    0.0000 C   0  0
    3.2680   -2.3660    0.0000 C   0  0
    2.7680   -4.9050    0.0000 C   0  0
    3.7680   -4.9050    0.0000 C   0  0
    6.3580    4.9050    0.0000 C   0  0
    7.4720    3.5780    0.0000 C   0  0
    7.2980    4.5630    0.0000 C   0  0
    3.0000    4.3660    0.0000 C   0  0
    2.0000    4.3660    0.0000 C   0  0
  1 13  1  0
  1 25  1  0
  2 14  1  0
  2 19  1  0
  3 17  1  0
  3 21  1  0
  4 13  2  0
  5  9  1  0
  5 10  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  6 11  1  0
  6 13  1  0
  7  9  1  0
  8 10  1  0
 11 15  2  0
 11 16  1  0
 12 14  1  0
 15 22  1  0
 16 23  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 22 24  2  0
 23 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01464

> <Synonyms>
Furethidine

> <Origin>
Drug

> <PreferredName>
Furethidine

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)c3ccccc3

> <MMDid>
35740

> <Molecular_Formula>
C21H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.225309

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    2.8660    0.0950    0.0000 O   0  0
    6.3300   -1.9050    0.0000 O   0  0
    5.4640    2.5950    0.0000 N   0  0
    4.5980    1.0950    0.0000 C   0  0
    5.4640    1.5950    0.0000 C   0  0
    4.5980    0.0950    0.0000 C   0  0
    3.7320   -0.4050    0.0000 C   0  0
    6.3300    1.0950    0.0000 C   0  0
    5.4640   -0.4050    0.0000 C   0  0
    5.4640   -1.4050    0.0000 C   0  0
    3.7320   -1.4050    0.0000 C   0  0
    4.5980   -1.9050    0.0000 C   0  0
    2.0000   -0.4050    0.0000 C   0  0
    6.3300   -2.9050    0.0000 C   0  0
  1  7  1  0
  1 13  1  0
  2 10  1  0
  2 14  1  0
  3  5  1  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  6  7  2  0
  6  9  1  0
  7 11  1  0
  9 10  2  0
 10 12  1  0
 11 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01465

> <Synonyms>
2,5-Dimethoxyamphetamine

> <Origin>
Drug

> <PreferredName>
2,5-Dimethoxyamphetamine

> <Canonical_Smiles>
COc1ccc(OC)c(CC(C)N)c1

> <MMDid>
35741

> <Molecular_Formula>
C11H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.125929

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    2.8660    0.3450    0.0000 O   0  0
    6.3300   -1.6550    0.0000 O   0  0
    5.4640    2.8450    0.0000 N   0  0
    4.5980    1.3450    0.0000 C   0  0
    4.5980    0.3450    0.0000 C   0  0
    5.4640    1.8450    0.0000 C   0  0
    4.5980   -1.6550    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    5.4640   -0.1550    0.0000 C   0  0
    5.4640   -1.1550    0.0000 C   0  0
    3.7320   -1.1550    0.0000 C   0  0
    4.5980   -2.6550    0.0000 C   0  0
    6.3300    1.3450    0.0000 C   0  0
    3.7320   -3.1550    0.0000 C   0  0
    2.0000   -0.1550    0.0000 C   0  0
    7.1960   -1.1550    0.0000 C   0  0
  1  8  1  0
  1 15  1  0
  2 10  1  0
  2 16  1  0
  3  6  1  0
  4  5  1  0
  4  6  1  0
  5  8  1  0
  5  9  2  0
  6 13  1  0
  7 10  2  0
  7 11  1  0
  7 12  1  0
  8 11  2  0
  9 10  1  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01467

> <Synonyms>
2,5-Dimethoxy-4-ethylamphetamine

> <Origin>
Drug

> <PreferredName>
2,5-Dimethoxy-4-ethylamphetamine

> <Canonical_Smiles>
CCc1cc(OC)c(CC(C)N)cc1OC

> <MMDid>
35742

> <Molecular_Formula>
C13H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.157229

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    6.3780   -0.3870    0.0000 S   0  0
    3.7890   -2.0680    0.0000 S   0  0
    2.8660    1.5190    0.0000 N   0  0
    3.7320    1.0190    0.0000 C   0  0
    3.7320    0.0190    0.0000 C   0  0
    2.8660    2.5190    0.0000 C   0  0
    4.5980    1.5190    0.0000 C   0  0
    4.5980   -0.4810    0.0000 C   0  0
    2.0000    1.0190    0.0000 C   0  0
    2.0000    3.0190    0.0000 C   0  0
    5.4640    0.0190    0.0000 C   0  0
    4.5980   -1.4810    0.0000 C   0  0
    5.5690    1.0140    0.0000 C   0  0
    5.4070   -2.0680    0.0000 C   0  0
    6.5470    1.2220    0.0000 C   0  0
    5.0980   -3.0190    0.0000 C   0  0
    7.0470    0.3560    0.0000 C   0  0
    4.0980   -3.0190    0.0000 C   0  0
  1 11  1  0
  1 17  1  0
  2 12  1  0
  2 18  1  0
  3  4  1  0
  3  6  1  0
  3  9  1  0
  4  5  1  0
  4  7  1  0
  5  8  2  0
  6 10  1  0
  8 11  1  0
  8 12  1  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01468

> <Synonyms>
Ethylmethylthiambutene

> <Origin>
Drug

> <PreferredName>
Ethylmethylthiambutene

> <Canonical_Smiles>
CCN(C)C(C)C=C(c1cccs1)c2cccs2

> <MMDid>
35743

> <Molecular_Formula>
C15H19NS2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.095891

$$$$

  SciTegic01210910592D

 33 38  0  0  1  0            999 V2000
    5.9200   -1.2490    0.0000 O   0  0
    8.3600   -1.4490    0.0000 O   0  0
    6.3120   -1.8690    0.0000 O   0  0
    3.5000   -1.4490    0.0000 O   0  0
    2.0000   -0.5830    0.0000 O   0  0
    6.8950    2.7600    0.0000 N   0  0
    6.4130    0.2520    0.0000 C   0  0
    6.8950    1.0880    0.0000 C   0  0
    6.8950   -0.5830    0.0000 C   0  0  1  0  0  0
    7.8600   -0.5830    0.0000 C   0  0
    6.4130    1.9240    0.0000 C   0  0
    7.5920    0.6390    0.0000 C   0  0
    7.2280   -0.0910    0.0000 C   0  0  2  0  0  0
    5.9300    1.0880    0.0000 C   0  0
    5.4480    0.2520    0.0000 C   0  0
    7.8600    1.0880    0.0000 C   0  0
    5.4480    1.9240    0.0000 C   0  0
    8.3430    0.2520    0.0000 C   0  0
    5.9200    2.9330    0.0000 C   0  0
    6.7700   -0.9800    0.0000 C   0  0  1  0  0  0
    4.9650    1.0880    0.0000 C   0  0
    4.9650   -0.5830    0.0000 C   0  0
    7.5660   -1.5850    0.0000 C   0  0
    7.8020    3.1820    0.0000 C   0  0
    4.0000    1.0880    0.0000 C   0  0
    5.8810   -0.5220    0.0000 C   0  0
    4.0000   -0.5830    0.0000 C   0  0
    3.5170    0.2520    0.0000 C   0  0
    9.3600   -1.4490    0.0000 C   0  0
    7.4400   -2.5770    0.0000 C   0  0
    8.2370   -3.1820    0.0000 C   0  0
    2.5000   -1.4490    0.0000 C   0  0
    2.0000   -2.3150    0.0000 C   0  0
  9  1  1  1
  1 22  1  0
  2 10  1  0
  2 29  1  0
 20  3  1  1
  4 27  1  0
  4 32  1  0
  5 32  2  0
  6 11  1  0
  6 19  1  0
  6 24  1  0
  7  8  1  0
  7  9  1  0
  7 14  1  0
  7 15  1  0
  8 11  1  0
  8 12  1  0
  8 16  1  0
  9 10  1  0
 10 13  1  0
 10 18  1  0
 11 17  1  0
 13 12  1  1
 13 20  1  0
 14 19  1  0
 15 21  2  0
 15 22  1  0
 16 18  2  0
 17 21  1  0
 20 23  1  0
 20 26  1  6
 21 25  1  0
 22 27  2  0
 23 30  1  0
 25 28  2  0
 27 28  1  0
 30 31  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01469

> <Synonyms>
Acetorphine

> <Origin>
Drug

> <PreferredName>
Acetorphine

> <Canonical_Smiles>
CCC[C@@](C)(O)[C@H]1CC23C=CC1(OC)[C@H]4Oc5c(OC(=O)C)ccc6CC2N(C)CCC34c56

> <MMDid>
35744

> <Molecular_Formula>
C27H35NO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.251524

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    2.0570   -3.5680    0.0000 S   0  0
    2.0000    2.5190    0.0000 O   0  0
    3.7320   -0.4810    0.0000 N   0  0
    3.7320    2.5190    0.0000 N   0  0
    3.7320    1.5190    0.0000 C   0  0
    2.8660    1.0190    0.0000 C   0  0
    4.5980    1.0190    0.0000 C   0  0
    2.8660    0.0190    0.0000 C   0  0
    4.5980    0.0190    0.0000 C   0  0
    3.7320   -1.4810    0.0000 C   0  0
    2.8660   -1.9810    0.0000 C   0  0
    4.5980   -1.9810    0.0000 C   0  0
    4.5980    3.0190    0.0000 C   0  0
    2.8660    3.0190    0.0000 C   0  0
    2.8660   -2.9810    0.0000 C   0  0
    2.8660    4.0190    0.0000 C   0  0
    4.5980    4.0190    0.0000 C   0  0
    5.4640    2.5190    0.0000 C   0  0
    3.6750   -3.5680    0.0000 C   0  0
    2.0000    4.5190    0.0000 C   0  0
    5.4640    4.5190    0.0000 C   0  0
    6.3300    3.0190    0.0000 C   0  0
    3.3660   -4.5190    0.0000 C   0  0
    2.3660   -4.5190    0.0000 C   0  0
    6.3300    4.0190    0.0000 C   0  0
  1 15  1  0
  1 24  1  0
  2 14  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4 13  1  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
 10 12  1  0
 11 15  1  0
 13 17  2  0
 13 18  1  0
 14 16  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 21 25  2  0
 22 25  1  0
 23 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01470

> <Synonyms>
Alpha-methylthiofentanyl

> <Origin>
Drug

> <PreferredName>
Alpha-methylthiofentanyl

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CC1)C(C)Cc2cccs2)c3ccccc3

> <MMDid>
35745

> <Molecular_Formula>
C21H28N2OS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.192234

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    2.8660   -2.6550    0.0000 O   0  0
    3.7320    2.8450    0.0000 N   0  0
    2.8660    1.3450    0.0000 C   0  0
    3.7320    1.8450    0.0000 C   0  0
    2.8660    0.3450    0.0000 C   0  0
    4.5980    1.3450    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    2.0000   -0.1550    0.0000 C   0  0
    3.7320   -1.1550    0.0000 C   0  0
    2.0000   -1.1550    0.0000 C   0  0
    2.8660   -1.6550    0.0000 C   0  0
    2.0000   -3.1550    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01472

> <Synonyms>
4-Methoxyamphetamine

> <Origin>
Drug

> <PreferredName>
4-Methoxyamphetamine

> <Canonical_Smiles>
COc1ccc(CC(C)N)cc1

> <MMDid>
35746

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    3.7060    0.7980    0.0000 O   0  0
    2.0000    1.0990    0.0000 O   0  0
    4.2060   -2.0680    0.0000 N   0  0
    4.2060   -0.0680    0.0000 C   0  0
    3.3400   -0.5680    0.0000 C   0  0
    5.0720   -0.5680    0.0000 C   0  0
    3.3400   -1.5680    0.0000 C   0  0
    5.0720   -1.5680    0.0000 C   0  0
    4.7060    0.7980    0.0000 C   0  0
    2.3550   -0.7420    0.0000 C   0  0
    4.2060   -3.0680    0.0000 C   0  0
    4.2060    1.6640    0.0000 C   0  0
    5.7060    0.7980    0.0000 C   0  0
    2.9400    1.4410    0.0000 C   0  0
    4.7060    2.5300    0.0000 C   0  0
    6.2060    1.6640    0.0000 C   0  0
    3.1130    2.4250    0.0000 C   0  0
    5.7060    2.5300    0.0000 C   0  0
    2.3470    3.0680    0.0000 C   0  0
  1  4  1  0
  1 14  1  0
  2 14  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  5  7  1  0
  5 10  1  0
  6  8  1  0
  9 12  2  0
  9 13  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 16 18  1  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01473

> <Synonyms>
Betaprodine

> <Origin>
Drug

> <PreferredName>
Betaprodine

> <Canonical_Smiles>
CCC(=O)OC1(CCN(C)CC1C)c2ccccc2

> <MMDid>
35747

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    2.0000    0.8660    0.0000 O   0  0
    8.0000   -0.8660    0.0000 O   0  0
    8.0000    0.8660    0.0000 O   0  0
    4.0000    0.8660    0.0000 N   0  0
    6.5000    0.0000    0.0000 C   0  0
    5.5000    0.0000    0.0000 C   0  0
    5.0000    0.8660    0.0000 C   0  0
    3.5000    1.7320    0.0000 C   0  0
    3.5000    0.0000    0.0000 C   0  0
    6.5000    1.0000    0.0000 C   0  0
    6.5000   -1.0000    0.0000 C   0  0
    7.5000    0.0000    0.0000 C   0  0
    2.5000    1.7320    0.0000 C   0  0
    2.5000    0.0000    0.0000 C   0  0
    5.6340    1.5000    0.0000 C   0  0
    7.3660   -1.5000    0.0000 C   0  0
    7.3660    1.5000    0.0000 C   0  0
    5.6340   -1.5000    0.0000 C   0  0
    5.6340    2.5000    0.0000 C   0  0
    7.3660   -2.5000    0.0000 C   0  0
    7.3660    2.5000    0.0000 C   0  0
    5.6340   -2.5000    0.0000 C   0  0
    6.5000    3.0000    0.0000 C   0  0
    6.5000   -3.0000    0.0000 C   0  0
    9.0000   -0.8660    0.0000 C   0  0
    9.5000   -1.7320    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
  2 12  1  0
  2 25  1  0
  3 12  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6  7  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 10 17  1  0
 11 16  2  0
 11 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01475

> <Synonyms>
Dioxaphetyl butyrate

> <Origin>
Drug

> <PreferredName>
Dioxaphetyl butyrate

> <Canonical_Smiles>
CCOC(=O)C(CCN1CCOCC1)(c2ccccc2)c3ccccc3

> <MMDid>
35748

> <Molecular_Formula>
C22H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.199094

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    2.0000   -0.9390    0.0000 Br  0  0
    6.2500   -2.0710    0.0000 F   0  0
    5.5180   -1.2540    0.0000 O   0  0
    6.3160    2.8220    0.0000 O   0  0
    6.2830    0.1650    0.0000 N   0  0
    4.8820    1.9220    0.0000 N   0  0
    5.3820   -0.2690    0.0000 C   0  0
    6.9680   -0.5560    0.0000 C   0  0
    4.4810    0.1650    0.0000 C   0  0
    6.4960   -1.4300    0.0000 C   0  0
    6.5050    1.1400    0.0000 C   0  0
    4.8180   -1.0950    0.0000 C   0  0
    4.2580    1.1400    0.0000 C   0  0
    5.8820    1.9220    0.0000 C   0  0
    3.7280   -0.5550    0.0000 C   0  0
    5.2520   -1.9960    0.0000 C   0  0
    3.8210   -1.0210    0.0000 C   0  0
    3.2680    1.4620    0.0000 C   0  0
    2.7300   -0.2560    0.0000 C   0  0
    2.4990    0.7600    0.0000 C   0  0
    4.6890   -2.8220    0.0000 C   0  0
    3.2580   -1.8470    0.0000 C   0  0
    3.6920   -2.7480    0.0000 C   0  0
  1 19  1  0
  2 16  1  0
  3  7  1  0
  3 10  1  0
  4 14  2  0
  5  7  1  0
  5  8  1  0
  5 11  1  0
  6 13  1  0
  6 14  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 13  2  0
  9 15  1  0
 11 14  1  0
 12 16  2  0
 12 17  1  0
 13 18  1  0
 15 19  2  0
 16 21  1  0
 17 22  2  0
 18 20  2  0
 19 20  1  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01476

> <Synonyms>
Haloxazolam

> <Origin>
Drug

> <PreferredName>
Haloxazolam

> <Canonical_Smiles>
Fc1ccccc1C23OCCN2CC(=O)Nc4ccc(Br)cc34

> <MMDid>
35749

> <Molecular_Formula>
C17H14BrFN2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.0222688

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
    0.0000    3.2720    0.0000 Br  0  5
    3.3510    3.0750    0.0000 O   0  0
    3.1200    0.6200    0.0000 O   0  0
    3.1200    5.4240    0.0000 O   0  0
    7.2810    2.0710    0.0000 N   0  3
    4.8100    2.5470    0.0000 C   0  0  2  0  0  0
    5.6330    2.0710    0.0000 C   0  0  2  0  0  0
    6.4570    2.5470    0.0000 C   0  0  1  0  0  0
    5.3590    3.2440    0.0000 C   0  0
    3.9860    2.0710    0.0000 C   0  0  2  0  0  0
    4.8100    3.4980    0.0000 C   0  0
    6.7120    3.2440    0.0000 C   0  0
    6.4570    3.4980    0.0000 C   0  0
    5.6330    3.9730    0.0000 C   0  0
    5.6330    1.1200    0.0000 C   0  0
    3.9860    1.1200    0.0000 C   0  0  2  0  0  0
    3.9860    3.9730    0.0000 C   0  0
    8.2370    1.7780    0.0000 C   0  0
    7.5040    1.0960    0.0000 C   0  0
    4.8100    0.6440    0.0000 C   0  0
    5.6330    4.9240    0.0000 C   0  0
    3.9860    4.9240    0.0000 C   0  0
    4.8100    5.4000    0.0000 C   0  0
    3.1200    6.4240    0.0000 C   0  0
 10  2  1  6
  2 17  1  0
 16  3  1  6
  4 22  1  0
  4 24  1  0
  5  8  1  0
  5 12  1  0
  5 18  1  0
  5 19  1  0
  6  7  1  0
  6  9  1  1
  6 10  1  0
  6 11  1  6
  7  8  1  0
  7 15  1  6
  8 13  1  1
  9 12  1  0
 10 16  1  0
 11 14  2  0
 11 17  1  0
 13 14  1  0
 14 21  1  0
 15 20  2  0
 16 20  1  0
 17 22  2  0
 21 23  2  0
 22 23  1  0
M  CHG  2   1  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01477

> <Synonyms>
Codeine methylbromide

> <Origin>
Drug

> <PreferredName>
Codeine methylbromide

> <Canonical_Smiles>
[Br-].COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[N+]3(C)C

> <MMDid>
35750

> <Molecular_Formula>
C19H24BrNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.0939566

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    4.5000    1.0670    0.0000 O   0  0
    3.0000    0.2010    0.0000 O   0  0
    5.0000   -1.7990    0.0000 N   0  0
    5.0000    0.2010    0.0000 C   0  0
    5.8660   -0.2990    0.0000 C   0  0
    4.1340   -0.2990    0.0000 C   0  0
    5.8660   -1.2990    0.0000 C   0  0
    4.1340   -1.2990    0.0000 C   0  0
    5.5000    1.0670    0.0000 C   0  0
    5.0000   -2.7990    0.0000 C   0  0
    5.0000    1.9330    0.0000 C   0  0
    6.5000    1.0670    0.0000 C   0  0
    3.5000    1.0670    0.0000 C   0  0
    5.5000    2.7990    0.0000 C   0  0
    7.0000    1.9330    0.0000 C   0  0
    3.0000    1.9330    0.0000 C   0  0
    6.5000    2.7990    0.0000 C   0  0
    2.0000    1.9330    0.0000 C   0  0
  1  4  1  0
  1 13  1  0
  2 13  2  0
  3  7  1  0
  3  8  1  0
  3 10  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
  9 12  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01478

> <Synonyms>
1-Methyl-4-phenyl-4-propionoxypiperidine

> <Origin>
Drug

> <PreferredName>
1-Methyl-4-phenyl-4-propionoxypiperidine

> <Canonical_Smiles>
CCC(=O)OC1(CCN(C)CC1)c2ccccc2

> <MMDid>
35751

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210910592D

 31 37  0  0  1  0            999 V2000
    5.0400   -2.6400    0.0000 O   0  0
    7.8460   -2.4740    0.0000 O   0  0
    7.0180   -3.0790    0.0000 O   0  0
    2.6200   -2.8400    0.0000 O   0  0
    6.0150    1.3690    0.0000 N   0  0
    5.5330   -1.1380    0.0000 C   0  0
    6.0150   -0.3030    0.0000 C   0  0
    6.0150   -1.9740    0.0000 C   0  0
    6.9800   -1.9740    0.0000 C   0  0
    5.5330    0.5330    0.0000 C   0  0
    6.7120   -0.7520    0.0000 C   0  0
    6.3480   -1.4820    0.0000 C   0  0
    5.0500   -0.3030    0.0000 C   0  0
    4.5680   -1.1380    0.0000 C   0  0
    6.9800   -0.3030    0.0000 C   0  0
    4.5680    0.5330    0.0000 C   0  0
    5.0400    1.5420    0.0000 C   0  0
    7.4630   -1.1380    0.0000 C   0  0
    4.0850   -0.3030    0.0000 C   0  0
    6.2220   -2.4740    0.0000 C   0  0
    4.0850   -1.9740    0.0000 C   0  0
    6.9220    1.7910    0.0000 C   0  0
    7.0100    2.7870    0.0000 C   0  0
    3.1200   -0.3030    0.0000 C   0  0
    3.1200   -1.9740    0.0000 C   0  0
    7.5840    3.6060    0.0000 C   0  0
    6.5880    3.6940    0.0000 C   0  0
    6.0960   -3.4660    0.0000 C   0  0
    5.3330   -2.0160    0.0000 C   0  0
    2.6370   -1.1380    0.0000 C   0  0
    8.7130   -1.9740    0.0000 C   0  0
  1  8  1  0
  1 21  1  0
  2  9  1  0
  2 31  1  0
  3 20  1  0
  4 25  1  0
  5 10  1  0
  5 17  1  0
  5 22  1  0
  6  7  1  0
  6  8  1  0
  6 13  1  0
  6 14  1  0
  7 10  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  9 12  1  0
  9 18  1  0
 10 16  1  0
 11 12  1  0
 12 20  1  0
 13 17  1  0
 14 19  2  0
 14 21  1  0
 15 18  2  0
 16 19  1  0
 19 24  1  0
 20 28  1  0
 20 29  1  0
 21 25  2  0
 22 23  1  0
 23 26  1  0
 23 27  1  0
 24 30  2  0
 25 30  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01480

> <Synonyms>
Cyprenorphine

> <Origin>
Drug

> <PreferredName>
Cyprenorphine

> <Canonical_Smiles>
COC12C=CC3(CC1C(C)(C)O)C4Cc5ccc(O)c6OC2C3(CCN4CC7CC7)c56

> <MMDid>
35752

> <Molecular_Formula>
C26H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.240959

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    2.0000    0.6340    0.0000 O   0  0
    5.4640    0.6340    0.0000 O   0  0
    3.7320   -2.3660    0.0000 O   0  0
    2.8660   -0.8660    0.0000 N   0  0
    4.5980   -0.8660    0.0000 N   0  0
    3.7320    0.6340    0.0000 C   0  0
    3.2320    1.5000    0.0000 C   0  0
    4.2320    1.5000    0.0000 C   0  0
    2.8660    0.1340    0.0000 C   0  0
    4.5980    0.1340    0.0000 C   0  0
    2.2320    1.5000    0.0000 C   0  0
    3.7320    2.3660    0.0000 C   0  0
    3.7320   -1.3660    0.0000 C   0  0
  1  9  2  0
  2 10  2  0
  3 13  2  0
  4  9  1  0
  4 13  1  0
  5 10  1  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01483

> <Synonyms>
Barbital

> <Origin>
Drug

> <PreferredName>
Barbital

> <Canonical_Smiles>
CCC1(CC)C(=O)NC(=O)NC1=O

> <MMDid>
35753

> <Molecular_Formula>
C8H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.084793

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    4.5980   -2.9050    0.0000 Br  0  0
    2.8660    0.0950    0.0000 O   0  0
    6.3300   -1.9050    0.0000 O   0  0
    5.4640    2.5950    0.0000 N   0  0
    4.5980    1.0950    0.0000 C   0  0
    5.4640    1.5950    0.0000 C   0  0
    4.5980    0.0950    0.0000 C   0  0
    3.7320   -0.4050    0.0000 C   0  0
    6.3300    1.0950    0.0000 C   0  0
    5.4640   -0.4050    0.0000 C   0  0
    5.4640   -1.4050    0.0000 C   0  0
    3.7320   -1.4050    0.0000 C   0  0
    4.5980   -1.9050    0.0000 C   0  0
    2.0000   -0.4050    0.0000 C   0  0
    7.1960   -1.4050    0.0000 C   0  0
  1 13  1  0
  2  8  1  0
  2 14  1  0
  3 11  1  0
  3 15  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  7  8  2  0
  7 10  1  0
  8 12  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01484

> <Synonyms>
4-Bromo-2,5-dimethoxyamphetamine

> <Origin>
Drug

> <PreferredName>
4-Bromo-2,5-dimethoxyamphetamine

> <Canonical_Smiles>
COc1cc(CC(C)N)c(OC)cc1Br

> <MMDid>
35754

> <Molecular_Formula>
C11H16BrNO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.0364416

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    2.0000   -3.9050    0.0000 O   0  0
    3.7320    2.0950    0.0000 O   0  0
    6.3300    4.5950    0.0000 O   0  0
    4.5980    0.5950    0.0000 N   0  0
    3.7320   -0.9050    0.0000 C   0  0
    4.7320   -0.9050    0.0000 C   0  0
    2.7320   -0.9050    0.0000 C   0  0
    3.7320    0.0950    0.0000 C   0  0
    3.7320   -1.9050    0.0000 C   0  0
    5.2320   -1.7710    0.0000 C   0  0
    2.2320   -0.0390    0.0000 C   0  0
    2.8660   -2.4050    0.0000 C   0  0
    4.5980   -2.4050    0.0000 C   0  0
    4.5980    1.5950    0.0000 C   0  0
    2.8660   -3.4050    0.0000 C   0  0
    4.5980   -3.4050    0.0000 C   0  0
    5.4640    2.0950    0.0000 C   0  0
    3.7320   -3.9050    0.0000 C   0  0
    5.4640    3.0950    0.0000 C   0  0
    6.3300    3.5950    0.0000 C   0  0
    2.0000   -4.9050    0.0000 C   0  0
  1 15  1  0
  1 21  1  0
  2 14  2  0
  3 20  1  0
  4  8  1  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01487

> <Synonyms>
Embutramide

> <Origin>
Drug

> <PreferredName>
Embutramide

> <Canonical_Smiles>
CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1

> <MMDid>
35755

> <Molecular_Formula>
C17H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.199094

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
    2.8950    0.6310    0.0000 O   0  0
    4.2040    1.5820    0.0000 N   0  0
    2.6170    2.3910    0.0000 N   0  0
    3.7040    0.0430    0.0000 C   0  0
    4.5130    0.6310    0.0000 C   0  0
    3.7040   -0.9570    0.0000 C   0  0
    4.5700   -1.4570    0.0000 C   0  0
    2.8380   -1.4570    0.0000 C   0  0
    3.2040    1.5820    0.0000 C   0  0
    4.5700   -2.4570    0.0000 C   0  0
    2.8380   -2.4570    0.0000 C   0  0
    3.7040   -2.9570    0.0000 C   0  0
  1  4  1  0
  1  9  1  0
  2  5  1  0
  2  9  2  0
  3  9  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  8 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01490

> <Synonyms>
Aminorex

> <Origin>
Drug

> <PreferredName>
Aminorex

> <Canonical_Smiles>
NC1=NCC(O1)c2ccccc2

> <MMDid>
35756

> <Molecular_Formula>
C9H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.079313

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    7.9120    0.8660    0.0000 O   0  0
    3.7060   -0.3010    0.0000 N   0  0
    4.4720    0.3420    0.0000 C   0  0
    5.4120    0.0000    0.0000 C   0  0
    6.4120    0.0000    0.0000 C   0  0
    2.7660    0.0410    0.0000 C   0  0
    3.8790   -1.2860    0.0000 C   0  0
    2.0000   -0.6020    0.0000 C   0  0
    3.1130   -1.9280    0.0000 C   0  0
    2.1740   -1.5860    0.0000 C   0  0
    4.2980    1.3270    0.0000 C   0  0
    6.4120   -1.0000    0.0000 C   0  0
    6.4120    1.0000    0.0000 C   0  0
    7.4120    0.0000    0.0000 C   0  0
    7.9120   -0.8660    0.0000 C   0  0
    7.2780   -1.5000    0.0000 C   0  0
    5.5450    1.5000    0.0000 C   0  0
    5.5450   -1.5000    0.0000 C   0  0
    7.2780    1.5000    0.0000 C   0  0
    8.9120   -0.8660    0.0000 C   0  0
    7.2780   -2.5000    0.0000 C   0  0
    5.5450    2.5000    0.0000 C   0  0
    5.5450   -2.5000    0.0000 C   0  0
    7.2780    2.5000    0.0000 C   0  0
    6.4120   -3.0000    0.0000 C   0  0
    6.4120    3.0000    0.0000 C   0  0
  1 14  2  0
  2  3  1  0
  2  6  1  0
  2  7  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 12 16  2  0
 12 18  1  0
 13 17  2  0
 13 19  1  0
 14 15  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 19 24  2  0
 21 25  2  0
 22 26  2  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01491

> <Synonyms>
Dipipanone

> <Origin>
Drug

> <PreferredName>
Dipipanone

> <Canonical_Smiles>
CCC(=O)C(CC(C)N1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
35757

> <Molecular_Formula>
C24H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.240564

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    8.2810    1.4410    0.0000 O   0  0
    6.5250    0.5500    0.0000 C   0  0  1  0  0  0
    6.5250   -0.4500    0.0000 C   0  0  2  0  0  0
    5.6590   -0.9500    0.0000 C   0  0  1  0  0  0
    4.7930   -0.4500    0.0000 C   0  0  2  0  0  0
    7.4710    0.8550    0.0000 C   0  0  2  0  0  0
    5.6590    1.0500    0.0000 C   0  0
    7.4710   -0.7550    0.0000 C   0  0
    4.7930    0.5500    0.0000 C   0  0
    8.0550    0.0500    0.0000 C   0  0
    3.8830   -0.9570    0.0000 C   0  0  2  0  0  0
    5.6750   -1.9920    0.0000 C   0  0
    6.5250    1.5500    0.0000 C   0  0
    7.1640    1.8060    0.0000 C   0  0
    4.7770   -2.5190    0.0000 C   0  0
    3.8750   -1.9980    0.0000 C   0  0
    2.9560   -0.3930    0.0000 C   0  0
    2.0080   -0.9210    0.0000 C   0  0
    2.9400   -2.5480    0.0000 C   0  0
    7.8340    2.5480    0.0000 C   0  0
    2.0000   -2.0060    0.0000 C   0  0
  6  1  1  1
  2  3  1  0
  2  6  1  0
  2  7  1  6
  2 13  1  1
  3  4  1  0
  3  8  1  1
  4  5  1  0
  4 12  1  6
  5  9  1  1
  5 11  1  0
  6 10  1  0
  6 14  1  6
  7  9  1  0
  8 10  1  0
 11 16  1  0
 11 17  1  6
 12 15  1  0
 14 20  1  0
 15 16  1  0
 16 19  2  0
 17 18  1  0
 18 21  1  0
 19 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01493

> <Synonyms>
Ethylestrenol

> <Origin>
Drug

> <PreferredName>
Ethylestrenol

> <Canonical_Smiles>
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C

> <MMDid>
35758

> <Molecular_Formula>
C20H32O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.245315

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    6.2730   -3.2250    0.0000 S   0  0
    4.3840    0.6980    0.0000 F   0  0
    5.7050    0.1910    0.0000 F   0  0
    6.2120    1.5110    0.0000 F   0  0
    3.6180    0.3630    0.0000 O   0  0
    2.8090   -3.2250    0.0000 O   0  0
    4.5410   -0.2250    0.0000 O   0  0
    4.5410   -3.2250    0.0000 N   0  0
    5.4070   -1.7250    0.0000 N   0  0
    3.6750   -1.7250    0.0000 C   0  0
    2.8090   -1.2250    0.0000 C   0  0
    2.8090   -0.2250    0.0000 C   0  0
    3.6750   -2.7250    0.0000 C   0  0
    4.5410   -1.2250    0.0000 C   0  0
    3.3090    1.3140    0.0000 C   0  0
    2.0000    0.3630    0.0000 C   0  0
    3.8970    2.1230    0.0000 C   0  0
    2.3090    1.3140    0.0000 C   0  0
    4.8910    2.0180    0.0000 C   0  0
    5.4070   -2.7250    0.0000 C   0  0
    3.4900    3.0360    0.0000 C   0  0
    5.4790    2.8270    0.0000 C   0  0
    5.2980    1.1050    0.0000 C   0  0
    4.0780    3.8450    0.0000 C   0  0
    5.0720    3.7410    0.0000 C   0  0
  1 20  2  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
  5 12  1  0
  5 15  1  0
  6 13  2  0
  7 14  2  0
  8 13  1  0
  8 20  1  0
  9 14  1  0
  9 20  1  0
 10 11  1  0
 10 13  1  0
 10 14  1  0
 11 12  1  0
 12 16  2  0
 15 17  1  0
 15 18  2  0
 16 18  1  0
 17 19  2  0
 17 21  1  0
 19 22  1  0
 19 23  1  0
 21 24  2  0
 22 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01496

> <Synonyms>
Barbituric acid derivative

> <Origin>
Drug

> <PreferredName>
Barbituric acid derivative

> <Canonical_Smiles>
FC(F)(F)c1ccccc1c2oc(CC3C(=O)NC(=S)NC3=O)cc2

> <MMDid>
35759

> <Molecular_Formula>
C16H11F3N2O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.0442486

$$$$

  SciTegic01210910592D

 30 35  0  0  1  0            999 V2000
    5.0400   -1.3930    0.0000 O   0  0
    7.4800   -1.5930    0.0000 O   0  0
    5.4320   -2.0130    0.0000 O   0  0
    2.6200   -1.5930    0.0000 O   0  0
    6.0150    2.6160    0.0000 N   0  0
    5.5330    0.1080    0.0000 C   0  0  1  0  0  0
    6.0150    0.9440    0.0000 C   0  0  1  0  0  0
    6.0150   -0.7270    0.0000 C   0  0
    6.9800   -0.7270    0.0000 C   0  0
    5.5330    1.7800    0.0000 C   0  0  1  0  0  0
    6.7120    0.4940    0.0000 C   0  0
    6.3480   -0.2350    0.0000 C   0  0
    5.0500    0.9440    0.0000 C   0  0
    4.5680    0.1080    0.0000 C   0  0
    6.9800    0.9440    0.0000 C   0  0
    4.5680    1.7800    0.0000 C   0  0
    7.4630    0.1080    0.0000 C   0  0
    5.0400    2.7890    0.0000 C   0  0
    5.8900   -1.1240    0.0000 C   0  0
    4.0850    0.9440    0.0000 C   0  0
    4.0850   -0.7270    0.0000 C   0  0
    6.7790   -1.5820    0.0000 C   0  0
    6.9220    3.0380    0.0000 C   0  0
    3.1200    0.9440    0.0000 C   0  0
    5.0010   -0.6660    0.0000 C   0  0
    3.1200   -0.7270    0.0000 C   0  0
    2.6370    0.1080    0.0000 C   0  0
    8.4800   -1.5930    0.0000 C   0  0
    6.8280   -2.5800    0.0000 C   0  0
    7.7170   -3.0380    0.0000 C   0  0
  1  8  1  0
  1 21  1  0
  2  9  1  0
  2 28  1  0
  3 19  1  0
  4 26  1  0
  5 10  1  0
  5 18  1  0
  5 23  1  0
  6  7  1  0
  6  8  1  0
  6 13  1  1
  6 14  1  6
  7 10  1  0
  7 11  1  1
  7 15  1  6
  8  9  1  0
  9 12  1  0
  9 17  1  0
 10 16  1  1
 11 12  1  0
 12 19  1  0
 13 18  1  0
 14 20  2  0
 14 21  1  0
 15 17  2  0
 16 20  1  0
 19 22  1  0
 19 25  1  0
 20 24  1  0
 21 26  2  0
 22 29  1  0
 24 27  2  0
 26 27  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01497

> <Synonyms>
Etorphine

> <Origin>
Drug

> <PreferredName>
Etorphine

> <Canonical_Smiles>
CCCC(C)(O)C1C[C@]23C=CC1(OC)C4Oc5c(O)ccc6C[C@H]2N(C)CC[C@@]34c56

> <MMDid>
35760

> <Molecular_Formula>
C25H33NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.240959

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    7.1450    0.8660    0.0000 O   0  0
    2.9400    0.3010    0.0000 N   0  0
    5.6450    0.0000    0.0000 C   0  0
    4.6450    0.0000    0.0000 C   0  0
    6.6450    0.0000    0.0000 C   0  0  1  0  0  0
    3.7060   -0.3420    0.0000 C   0  0  1  0  0  0
    5.6450    1.0000    0.0000 C   0  0
    5.6450   -1.0000    0.0000 C   0  0
    7.1450   -0.8660    0.0000 C   0  0
    3.5320   -1.3270    0.0000 C   0  0
    4.7790    1.5000    0.0000 C   0  0
    6.5120   -1.5000    0.0000 C   0  0
    6.5120    1.5000    0.0000 C   0  0
    4.7790   -1.5000    0.0000 C   0  0
    8.1450   -0.8660    0.0000 C   0  0
    2.0000   -0.0410    0.0000 C   0  0
    3.1130    1.2860    0.0000 C   0  0
    4.7790    2.5000    0.0000 C   0  0
    6.5120   -2.5000    0.0000 C   0  0
    6.5120    2.5000    0.0000 C   0  0
    4.7790   -2.5000    0.0000 C   0  0
    5.6450    3.0000    0.0000 C   0  0
    5.6450   -3.0000    0.0000 C   0  0
  5  1  1  6
  2  6  1  0
  2 16  1  0
  2 17  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  3  8  1  0
  4  6  1  0
  5  9  1  0
  6 10  1  1
  7 11  2  0
  7 13  1  0
  8 12  2  0
  8 14  1  0
  9 15  1  0
 11 18  1  0
 12 19  1  0
 13 20  2  0
 14 21  2  0
 18 22  2  0
 19 23  2  0
 20 22  1  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01498

> <Synonyms>
Alphamethadol

> <Origin>
Drug

> <PreferredName>
Alphamethadol

> <Canonical_Smiles>
CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
35761

> <Molecular_Formula>
C21H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.224914

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    3.7060    0.7980    0.0000 O   0  0
    2.0000    1.0990    0.0000 O   0  0
    4.2060   -2.0680    0.0000 N   0  0
    4.2060   -0.0680    0.0000 C   0  0  1  0  0  0
    3.3400   -0.5680    0.0000 C   0  0  2  0  0  0
    5.0720   -0.5680    0.0000 C   0  0
    3.3400   -1.5680    0.0000 C   0  0
    5.0720   -1.5680    0.0000 C   0  0
    2.3550   -0.7420    0.0000 C   0  0
    4.7060    0.7980    0.0000 C   0  0
    4.2060   -3.0680    0.0000 C   0  0
    2.0130   -1.6820    0.0000 C   0  0
    4.2060    1.6640    0.0000 C   0  0
    5.7060    0.7980    0.0000 C   0  0
    2.9400    1.4410    0.0000 C   0  0
    4.7060    2.5300    0.0000 C   0  0
    6.2060    1.6640    0.0000 C   0  0
    3.1130    2.4250    0.0000 C   0  0
    5.7060    2.5300    0.0000 C   0  0
    2.3470    3.0680    0.0000 C   0  0
  4  1  1  6
  1 15  1  0
  2 15  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  4 10  1  1
  5  7  1  0
  5  9  1  6
  6  8  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01499

> <Synonyms>
Alphameprodine

> <Origin>
Drug

> <PreferredName>
Alphameprodine

> <Canonical_Smiles>
CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c2ccccc2

> <MMDid>
35762

> <Molecular_Formula>
C17H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.188529

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    8.6500    2.7690    0.0000 O   0  0
    3.8110   -2.5850    0.0000 O   0  0
    2.0000   -1.5390    0.0000 O   0  0
    7.3930    0.5140    0.0000 C   0  0  2  0  0  0
    7.3930    1.5140    0.0000 C   0  0  2  0  0  0
    6.5270    0.0140    0.0000 C   0  0  1  0  0  0
    5.6610    0.5140    0.0000 C   0  0  2  0  0  0
    6.5270    2.0140    0.0000 C   0  0
    8.3390    1.8180    0.0000 C   0  0  2  0  0  0
    5.6610    1.5140    0.0000 C   0  0
    8.3390    0.2090    0.0000 C   0  0
    4.7510    0.0070    0.0000 C   0  0
    6.5430   -1.0280    0.0000 C   0  0
    8.9230    1.0140    0.0000 C   0  0
    7.3930    2.5140    0.0000 C   0  0
    5.6450   -1.5560    0.0000 C   0  0
    4.7430   -1.0350    0.0000 C   0  0
    3.8240    0.5710    0.0000 C   0  0
    2.8760    0.0430    0.0000 C   0  0
    3.8080   -1.5850    0.0000 C   0  0
    2.8680   -1.0420    0.0000 C   0  0
  9  1  1  1
  2 20  1  0
  3 21  2  0
  4  5  1  0
  4  6  1  0
  4 11  1  1
  5  8  1  6
  5  9  1  0
  5 15  1  1
  6  7  1  0
  6 13  1  6
  7 10  1  1
  7 12  1  0
  8 10  1  0
  9 14  1  0
 11 14  1  0
 12 17  1  0
 12 18  1  0
 13 16  1  0
 16 17  1  0
 17 20  2  0
 18 19  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01500

> <Synonyms>
4-Hydroxy-19-nortestosterone

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-19-nortestosterone

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CCC34)[C@@H]1CC[C@@H]2O

> <MMDid>
35763

> <Molecular_Formula>
C18H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.188195

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    7.1960   -1.7500    0.0000 O   0  0
    3.7320    0.2500    0.0000 N   0  0
    5.4640   -1.7500    0.0000 N   0  0
    4.5980   -0.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    2.8660    1.7500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    5.4640   -2.7500    0.0000 C   0  0
    2.8660    2.7500    0.0000 C   0  0
    6.3300   -1.2500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
    6.3300   -3.2500    0.0000 C   0  0
    4.5980   -3.2500    0.0000 C   0  0
    2.0000    3.2500    0.0000 C   0  0
    3.7320    3.2500    0.0000 C   0  0
    7.1960    0.2500    0.0000 C   0  0
    6.3300   -4.2500    0.0000 C   0  0
    4.5980   -4.2500    0.0000 C   0  0
    2.0000    4.2500    0.0000 C   0  0
    3.7320    4.2500    0.0000 C   0  0
    5.4640   -4.7500    0.0000 C   0  0
    2.8660    4.7500    0.0000 C   0  0
  1 12  2  0
  2  4  1  0
  2  6  1  0
  2  9  1  0
  3  5  1  0
  3 10  1  0
  3 12  1  0
  4  5  1  0
  4  7  1  0
  6  8  1  0
  8 11  1  0
 10 14  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 13  1  0
 13 18  1  0
 14 19  1  0
 15 20  2  0
 16 21  1  0
 17 22  2  0
 19 23  2  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01502

> <Synonyms>
Diampromide

> <Origin>
Drug

> <PreferredName>
Diampromide

> <Canonical_Smiles>
CCC(=O)N(CC(C)N(C)CCc1ccccc1)c2ccccc2

> <MMDid>
35764

> <Molecular_Formula>
C21H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.220163

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    3.5000    3.2910    0.0000 O   0  0
    4.6740    4.2760    0.0000 O   0  0
    4.1340   -2.0750    0.0000 O   0  0
    2.4020   -4.0750    0.0000 O   0  0
    5.0000    0.4250    0.0000 N   0  0
    5.0000    2.4250    0.0000 C   0  0
    5.8660    1.9250    0.0000 C   0  0
    4.1340    1.9250    0.0000 C   0  0
    5.8660    0.9250    0.0000 C   0  0
    4.1340    0.9250    0.0000 C   0  0
    5.7660    3.0680    0.0000 C   0  0
    4.5000    3.2910    0.0000 C   0  0
    5.0000   -0.5750    0.0000 C   0  0
    5.5920    4.0520    0.0000 C   0  0
    6.7060    2.7260    0.0000 C   0  0
    4.1340   -1.0750    0.0000 C   0  0
    6.3580    4.6950    0.0000 C   0  0
    7.4720    3.3680    0.0000 C   0  0
    7.2980    4.3530    0.0000 C   0  0
    3.0000    4.1570    0.0000 C   0  0
    3.2680   -2.5750    0.0000 C   0  0
    2.0000    4.1570    0.0000 C   0  0
    3.2680   -3.5750    0.0000 C   0  0
  1 12  1  0
  1 20  1  0
  2 12  2  0
  3 16  1  0
  3 21  1  0
  4 23  1  0
  5  9  1  0
  5 10  1  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6 11  1  0
  6 12  1  0
  7  9  1  0
  8 10  1  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  1  0
 20 22  1  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01505

> <Synonyms>
Etoxeridine

> <Origin>
Drug

> <PreferredName>
Etoxeridine

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCOCCO)CC1)c2ccccc2

> <MMDid>
35765

> <Molecular_Formula>
C18H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.194009

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    2.6200    0.8660    0.0000 N   0  0
    3.1200    0.0000    0.0000 C   0  0
    3.9860   -0.5000    0.0000 C   0  0
    2.2540   -0.5000    0.0000 C   0  0
    3.9860   -1.5000    0.0000 C   0  0
    2.2540   -1.5000    0.0000 C   0  0
    3.1200   -2.0000    0.0000 C   0  0
    3.9860    0.5000    0.0000 C   0  0
    4.8520    0.0000    0.0000 C   0  0
    3.9860    1.5000    0.0000 C   0  0
    5.7180    0.5000    0.0000 C   0  0
    4.8520    2.0000    0.0000 C   0  0
    5.7180    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01506

> <Synonyms>
1-Phenylcyclohexylamine

> <Origin>
Drug

> <PreferredName>
1-Phenylcyclohexylamine

> <Canonical_Smiles>
NC1(CCCCC1)c2ccccc2

> <MMDid>
35766

> <Molecular_Formula>
C12H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.136099

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    7.8130    0.4950    0.0000 O   0  0
    7.8130   -1.1150    0.0000 O   0  0
    2.5370    0.6900    0.0000 N   0  0
    4.2690    0.6900    0.0000 C   0  0
    3.4030    0.1900    0.0000 C   0  0
    5.1350    0.1900    0.0000 C   0  0
    6.0010    0.6900    0.0000 C   0  0
    6.8670    0.1900    0.0000 C   0  0
    5.1350   -0.8100    0.0000 C   0  0
    6.8670   -0.8100    0.0000 C   0  0
    3.4030   -0.8100    0.0000 C   0  0
    6.0010   -1.3100    0.0000 C   0  0
    8.3970   -0.3100    0.0000 C   0  0
  1  8  1  0
  1 13  1  0
  2 10  1  0
  2 13  1  0
  3  5  1  0
  4  5  1  0
  4  6  1  0
  5 11  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01509

> <Synonyms>
3,4-Methylenedioxyamphetamine

> <Origin>
Drug

> <PreferredName>
3,4-Methylenedioxyamphetamine

> <Canonical_Smiles>
CC(N)Cc1ccc2OCOc2c1

> <MMDid>
35767

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    3.0870   -2.8600    0.0000 Cl  0  0
    4.3730   -1.7760    0.0000 Cl  0  0
    2.8370    2.8600    0.0000 O   0  0
    2.6470    1.1770    0.0000 N   0  0
    4.8940    1.1770    0.0000 N   0  0
    3.7700   -0.2320    0.0000 C   0  0
    4.6720    0.2020    0.0000 C   0  0
    2.8700    0.2020    0.0000 C   0  0
    5.4530   -0.4220    0.0000 C   0  0
    3.8640   -1.2690    0.0000 C   0  0
    4.2700    1.9590    0.0000 C   0  0
    2.0000   -0.3720    0.0000 C   0  0
    3.2700    1.9590    0.0000 C   0  0
    3.0080   -1.8630    0.0000 C   0  0
    2.0700   -1.4110    0.0000 C   0  0
    5.3040   -1.4100    0.0000 C   0  0
    6.3840   -0.0560    0.0000 C   0  0
    6.0860   -2.0340    0.0000 C   0  0
    7.1660   -0.6800    0.0000 C   0  0
    7.0170   -1.6680    0.0000 C   0  0
  1 14  1  0
  2 16  1  0
  3 13  2  0
  4  8  1  0
  4 13  1  0
  5  7  2  0
  5 11  1  0
  6  7  1  0
  6  8  2  0
  6 10  1  0
  7  9  1  0
  8 12  1  0
  9 16  2  0
  9 17  1  0
 10 14  2  0
 11 13  1  0
 12 15  2  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01511

> <Synonyms>
Delorazepam

> <Origin>
Drug

> <PreferredName>
Delorazepam

> <Canonical_Smiles>
Clc1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1

> <MMDid>
35768

> <Molecular_Formula>
C15H10Cl2N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.01701842

$$$$

  SciTegic01210910592D

 22 26  0  0  1  0            999 V2000
    2.2310    0.0530    0.0000 O   0  0
    5.1560   -1.7170    0.0000 O   0  0
    2.0000   -2.4020    0.0000 O   0  0
    2.0000    2.4020    0.0000 O   0  0
    6.1610   -0.9510    0.0000 N   0  0
    3.6900   -0.4760    0.0000 C   0  0  1  0  0  0
    4.5130   -0.9510    0.0000 C   0  0  1  0  0  0
    5.3370   -0.4760    0.0000 C   0  0  1  0  0  0
    2.8660   -0.9510    0.0000 C   0  0  2  0  0  0
    4.2390    0.2220    0.0000 C   0  0
    3.6900    0.4760    0.0000 C   0  0
    4.5130   -1.9020    0.0000 C   0  0
    2.8660   -1.9020    0.0000 C   0  0  2  0  0  0
    5.3370    0.4760    0.0000 C   0  0
    3.6900   -2.3780    0.0000 C   0  0
    5.5920    0.2220    0.0000 C   0  0
    4.5130    0.9510    0.0000 C   0  0
    2.8660    0.9510    0.0000 C   0  0
    6.8420   -1.6830    0.0000 C   0  0
    4.5130    1.9020    0.0000 C   0  0
    2.8660    1.9020    0.0000 C   0  0
    3.6900    2.3780    0.0000 C   0  0
  9  1  1  6
  1 18  1  0
  7  2  1  1
 13  3  1  6
  4 21  1  0
  5  8  1  0
  5 16  1  0
  5 19  1  0
  6  7  1  0
  6  9  1  0
  6 10  1  1
  6 11  1  6
  7  8  1  0
  7 12  1  6
  8 14  1  1
  9 13  1  0
 10 16  1  0
 11 17  2  0
 11 18  1  0
 12 15  1  0
 13 15  1  0
 14 17  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01512

> <Synonyms>
Hydromorphinol

> <Origin>
Drug

> <PreferredName>
Hydromorphinol

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CC[C@@H]4O)c35

> <MMDid>
35769

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210910592D

 24 28  0  0  1  0            999 V2000
    9.8460   -1.8000    0.0000 O   0  0
    2.0000    1.1390    0.0000 O   0  0
    2.6080    0.3000    0.0000 N   0  0
    2.6080    1.9770    0.0000 N   0  0
    8.0360    0.1320    0.0000 C   0  0  2  0  0  0
    8.0440   -0.9100    0.0000 C   0  0  1  0  0  0
    7.1260    0.6390    0.0000 C   0  0  1  0  0  0
    6.2600    0.1390    0.0000 C   0  0  1  0  0  0
    5.3940    0.6390    0.0000 C   0  0  2  0  0  0
    9.0320   -1.2200    0.0000 C   0  0  2  0  0  0
    7.1420   -1.4300    0.0000 C   0  0
    6.2440   -0.9030    0.0000 C   0  0
    5.3940    1.6390    0.0000 C   0  0  1  0  0  0
    9.0190    0.4570    0.0000 C   0  0
    7.1260    1.6390    0.0000 C   0  0
    9.6330   -0.3770    0.0000 C   0  0
    6.2600    2.1390    0.0000 C   0  0
    4.5000    0.1040    0.0000 C   0  0
    8.0510   -1.9100    0.0000 C   0  0
    5.3940   -0.3610    0.0000 C   0  0
    4.5000    2.1730    0.0000 C   0  0
    8.7320   -2.1730    0.0000 C   0  0
    3.5940    0.6180    0.0000 C   0  0
    3.5940    1.6600    0.0000 C   0  0
 10  1  1  6
  2  3  1  0
  2  4  1  0
  3 23  2  0
  4 24  2  0
  5  6  1  0
  5  7  1  0
  5 14  1  6
  6 10  1  0
  6 11  1  1
  6 19  1  6
  7  8  1  0
  7 15  1  1
  8  9  1  0
  8 12  1  6
  9 13  1  0
  9 18  1  1
  9 20  1  6
 10 16  1  0
 10 22  1  1
 11 12  1  0
 13 17  1  0
 13 21  1  6
 14 16  1  0
 15 17  1  0
 18 23  1  0
 21 24  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01514

> <Synonyms>
Furazabol

> <Origin>
Drug

> <PreferredName>
Furazabol

> <Canonical_Smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nonc5C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
35770

> <Molecular_Formula>
C20H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.230728

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    5.4640   -0.9950    0.0000 O   0  0
    6.7080   -2.5490    0.0000 O   0  0
    8.4030   -2.1890    0.0000 O   0  0
    4.5980    0.5050    0.0000 O   0  0
    8.3010    2.2900    0.0000 N   0  0
    8.7790    0.3410    0.0000 C   0  0  1  0  0  0
    9.0380    1.3070    0.0000 C   0  0  1  0  0  0
    7.2440   -0.9020    0.0000 C   0  0  2  0  0  0
   10.6110   -0.4180    0.0000 C   0  0
   10.8700    0.5480    0.0000 C   0  0
    6.4350    0.4990    0.0000 C   0  0
    6.3300   -0.4950    0.0000 C   0  0  2  0  0  0
    7.8010    3.1560    0.0000 C   0  0
    7.4520   -1.8800    0.0000 C   0  0
    4.5980   -0.4950    0.0000 C   0  0
    3.7320   -0.9950    0.0000 C   0  0
    3.7320   -1.9950    0.0000 C   0  0
    2.8660   -0.4950    0.0000 C   0  0
    2.8660   -2.4950    0.0000 C   0  0
    2.0000   -0.9950    0.0000 C   0  0
    2.0000   -1.9950    0.0000 C   0  0
 12  1  1  1
  1 15  1  0
  2 14  1  0
  3 14  2  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  6  8  1  0
  6  9  1  6
  7 10  1  1
  7 11  1  0
  8 12  1  0
  8 14  1  1
  9 10  1  0
 11 12  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01515

> <Synonyms>
Benzoylecgonine

> <Origin>
Drug

> <PreferredName>
Benzoylecgonine

> <Canonical_Smiles>
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O

> <MMDid>
35771

> <Molecular_Formula>
C16H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.131409

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    6.3300    1.6550    0.0000 O   0  0
    2.8660    1.6550    0.0000 O   0  0
    4.5980    2.6550    0.0000 O   0  0
    3.7320   -2.8450    0.0000 N   0  0
    4.5980   -1.3450    0.0000 C   0  0
    3.7320   -1.8450    0.0000 C   0  0
    4.5980   -0.3450    0.0000 C   0  0
    3.7320    0.1550    0.0000 C   0  0
    5.4640    0.1550    0.0000 C   0  0
    2.8660   -1.3450    0.0000 C   0  0
    5.4640    1.1550    0.0000 C   0  0
    3.7320    1.1550    0.0000 C   0  0
    4.5980    1.6550    0.0000 C   0  0
    7.1960    1.1550    0.0000 C   0  0
    2.0000    1.1550    0.0000 C   0  0
    5.4640    3.1550    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
  2 12  1  0
  2 15  1  0
  3 13  1  0
  3 16  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
  8 12  1  0
  9 11  2  0
 11 13  1  0
 12 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01516

> <Synonyms>
3,4,5-Trimethoxyamphetamine

> <Origin>
Drug

> <PreferredName>
3,4,5-Trimethoxyamphetamine

> <Canonical_Smiles>
COc1cc(CC(C)N)cc(OC)c1OC

> <MMDid>
35772

> <Molecular_Formula>
C12H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.136494

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    3.5000    3.7310    0.0000 O   0  0
    4.6740    4.7160    0.0000 O   0  0
    4.1340   -1.6350    0.0000 O   0  0
    5.0000    0.8650    0.0000 N   0  0
    5.0000    2.8650    0.0000 C   0  0
    4.1340    2.3650    0.0000 C   0  0
    5.8660    2.3650    0.0000 C   0  0
    4.1340    1.3650    0.0000 C   0  0
    5.8660    1.3650    0.0000 C   0  0
    5.7660    3.5080    0.0000 C   0  0
    4.5000    3.7310    0.0000 C   0  0
    5.0000   -0.1350    0.0000 C   0  0
    5.5920    4.4920    0.0000 C   0  0
    6.7060    3.1660    0.0000 C   0  0
    4.1340   -0.6350    0.0000 C   0  0
    6.3580    5.1350    0.0000 C   0  0
    7.4720    3.8080    0.0000 C   0  0
    7.2980    4.7930    0.0000 C   0  0
    3.0000    4.5970    0.0000 C   0  0
    3.2680   -2.1350    0.0000 C   0  0
    2.0000    4.5970    0.0000 C   0  0
    3.2680   -3.1350    0.0000 C   0  0
    4.1340   -3.6350    0.0000 C   0  0
    2.4020   -3.6350    0.0000 C   0  0
    4.1340   -4.6350    0.0000 C   0  0
    2.4020   -4.6350    0.0000 C   0  0
    3.2680   -5.1350    0.0000 C   0  0
  1 11  1  0
  1 19  1  0
  2 11  2  0
  3 15  1  0
  3 20  1  0
  4  8  1  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5  7  1  0
  5 10  1  0
  5 11  1  0
  6  8  1  0
  7  9  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
 19 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01518

> <Synonyms>
Benzethidine

> <Origin>
Drug

> <PreferredName>
Benzethidine

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCOCc2ccccc2)CC1)c3ccccc3

> <MMDid>
35773

> <Molecular_Formula>
C23H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.214744

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    5.7690   -0.5160    0.0000 S   0  0
    3.5000    0.5670    0.0000 N   0  0
    4.0000   -0.2990    0.0000 C   0  0
    4.8660   -0.7990    0.0000 C   0  0
    3.1340   -0.7990    0.0000 C   0  0
    4.8660   -1.7990    0.0000 C   0  0
    3.1340   -1.7990    0.0000 C   0  0
    2.5000    0.5670    0.0000 C   0  0
    4.0000    1.4330    0.0000 C   0  0
    4.0000   -2.2990    0.0000 C   0  0
    4.9400    0.0430    0.0000 C   0  0
    2.0000    1.4330    0.0000 C   0  0
    3.5000    2.2990    0.0000 C   0  0
    2.5000    2.2990    0.0000 C   0  0
    5.2150    1.0040    0.0000 C   0  0
    6.2150    1.0390    0.0000 C   0  0
    6.5570    0.1000    0.0000 C   0  0
  1 11  1  0
  1 17  1  0
  2  3  1  0
  2  8  1  0
  2  9  1  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  4  6  1  0
  5  7  1  0
  6 10  1  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 15  2  0
 12 14  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01520

> <Synonyms>
Tenocyclidine

> <Origin>
Drug

> <PreferredName>
Tenocyclidine

> <Canonical_Smiles>
C1CCN(CC1)C2(CCCCC2)c3cccs3

> <MMDid>
35774

> <Molecular_Formula>
C15H23NS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.15512

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    9.9940   -4.0360    0.0000 Cl  0  0
    2.0000   -1.0710    0.0000 O   0  5
    2.8660   -2.5710    0.0000 O   0  0
    6.4100    0.2330    0.0000 N   0  0
    8.0100    2.3410    0.0000 N   0  0
    6.4100   -1.3760    0.0000 N   0  0
    2.8660   -1.5710    0.0000 N   0  3
    6.7210    1.1840    0.0000 C   0  0
    7.7000    1.3900    0.0000 C   0  0
    6.9940   -0.5710    0.0000 C   0  0
    5.4640   -0.0710    0.0000 C   0  0
    5.4640   -1.0710    0.0000 C   0  0
    7.9940   -0.5710    0.0000 C   0  0
    8.9890    2.5470    0.0000 C   0  0
    7.3420    3.0850    0.0000 C   0  0
    4.5980    0.4290    0.0000 C   0  0
    4.5980   -1.5710    0.0000 C   0  0
    8.4940   -1.4370    0.0000 C   0  0
    9.2990    3.4970    0.0000 C   0  0
    7.6530    4.0360    0.0000 C   0  0
    3.7320   -1.0710    0.0000 C   0  0
    3.7320   -0.0710    0.0000 C   0  0
    9.4940   -1.4370    0.0000 C   0  0
    7.9940   -2.3030    0.0000 C   0  0
    9.9940   -2.3030    0.0000 C   0  0
    8.4940   -3.1690    0.0000 C   0  0
    9.4940   -3.1690    0.0000 C   0  0
  1 27  1  0
  2  7  1  0
  3  7  2  0
  4  8  1  0
  4 10  1  0
  4 11  1  0
  5  9  1  0
  5 14  1  0
  5 15  1  0
  6 10  2  0
  6 12  1  0
  7 21  1  0
  8  9  1  0
 10 13  1  0
 11 12  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 22  2  0
 17 21  2  0
 18 23  2  0
 18 24  1  0
 21 22  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  CHG  2   2  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01523

> <Synonyms>
Clonitazene

> <Origin>
Drug

> <PreferredName>
Clonitazene

> <Canonical_Smiles>
CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc3cc(ccc13)[N+](=O)[O-]

> <MMDid>
35775

> <Molecular_Formula>
C20H23ClN4O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.15095371

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    9.1860    2.1130    0.0000 O   0  0
    2.5360   -2.1950    0.0000 O   0  0
    7.9290   -0.1420    0.0000 C   0  0
    7.9290    0.8580    0.0000 C   0  0
    7.0630   -0.6420    0.0000 C   0  0
    6.1970   -0.1420    0.0000 C   0  0
    5.2870   -0.6490    0.0000 C   0  0
    7.0630    1.3580    0.0000 C   0  0
    6.1970    0.8580    0.0000 C   0  0
    8.8750    1.1620    0.0000 C   0  0
    8.8750   -0.4470    0.0000 C   0  0
    7.0790   -1.6840    0.0000 C   0  0
    9.4590    0.3580    0.0000 C   0  0
    5.2790   -1.6910    0.0000 C   0  0
    4.3600   -0.0850    0.0000 C   0  0
    7.9290    1.8580    0.0000 C   0  0
    6.1810   -2.2120    0.0000 C   0  0
    5.2940    0.3510    0.0000 C   0  0
    4.3430   -2.2410    0.0000 C   0  0
    3.4120   -0.6130    0.0000 C   0  0
    3.4040   -1.6980    0.0000 C   0  0
  1 10  1  0
  2 21  1  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  4  8  1  0
  4 10  1  0
  4 16  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6  9  1  0
  7 14  1  0
  7 15  1  0
  7 18  1  0
  8  9  1  0
 10 13  1  0
 11 13  1  0
 12 17  1  0
 14 17  2  0
 14 19  1  0
 15 20  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01524

> <Synonyms>
5-Androstenediol

> <Origin>
Drug

> <PreferredName>
5-Androstenediol

> <Canonical_Smiles>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O

> <MMDid>
35776

> <Molecular_Formula>
C19H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.22458

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    2.5370   -0.9950    0.0000 O   0  0
    3.7810   -2.5490    0.0000 O   0  0
    5.4760   -2.1890    0.0000 O   0  0
    5.3740    2.2900    0.0000 N   0  0
    5.8520    0.3410    0.0000 C   0  0  1  0  0  0
    6.1100    1.3070    0.0000 C   0  0  1  0  0  0
    4.3160   -0.9020    0.0000 C   0  0  2  0  0  0
    7.6840   -0.4180    0.0000 C   0  0
    7.9420    0.5480    0.0000 C   0  0
    3.5080    0.4990    0.0000 C   0  0
    3.4030   -0.4950    0.0000 C   0  0  2  0  0  0
    4.8740    3.1560    0.0000 C   0  0
    4.5240   -1.8800    0.0000 C   0  0
 11  1  1  1
  2 13  1  0
  3 13  2  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  1
  6 10  1  0
  7 11  1  0
  7 13  1  1
  8  9  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01525

> <Synonyms>
Ecgonine

> <Origin>
Drug

> <PreferredName>
Ecgonine

> <Canonical_Smiles>
CN1[C@H]2CC[C@@H]1[C@H]([C@@H](O)C2)C(=O)O

> <MMDid>
35777

> <Molecular_Formula>
C9H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.105194

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    2.0000   -0.3100    0.0000 Cl  0  0
    5.4640    1.6900    0.0000 N   0  0
    4.5980    1.1900    0.0000 C   0  0
    3.7320    0.6900    0.0000 C   0  0
    4.0980    2.0560    0.0000 C   0  0
    5.0980    0.3240    0.0000 C   0  0
    3.7320   -0.3100    0.0000 C   0  0
    2.8660   -0.8100    0.0000 C   0  0
    4.5980   -0.8100    0.0000 C   0  0
    2.8660   -1.8100    0.0000 C   0  0
    4.5980   -1.8100    0.0000 C   0  0
    3.7320   -2.3100    0.0000 C   0  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01527

> <Synonyms>
Clortermine

> <Origin>
Drug

> <PreferredName>
Clortermine

> <Canonical_Smiles>
CC(C)(N)Cc1ccccc1Cl

> <MMDid>
35778

> <Molecular_Formula>
C10H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.08147671

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    2.8660    0.0950    0.0000 O   0  0
    6.3300   -1.9050    0.0000 O   0  0
    5.4640    2.5950    0.0000 N   0  0
    4.5980    1.0950    0.0000 C   0  0
    5.4640    1.5950    0.0000 C   0  0
    4.5980    0.0950    0.0000 C   0  0
    3.7320   -0.4050    0.0000 C   0  0
    5.4640   -0.4050    0.0000 C   0  0
    6.3300    1.0950    0.0000 C   0  0
    4.5980   -1.9050    0.0000 C   0  0
    5.4640   -1.4050    0.0000 C   0  0
    3.7320   -1.4050    0.0000 C   0  0
    4.5980   -2.9050    0.0000 C   0  0
    2.0000   -0.4050    0.0000 C   0  0
    7.1960   -1.4050    0.0000 C   0  0
  1  7  1  0
  1 14  1  0
  2 11  1  0
  2 15  1  0
  3  5  1  0
  4  5  1  0
  4  6  1  0
  5  9  1  0
  6  7  2  0
  6  8  1  0
  7 12  1  0
  8 11  2  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01528

> <Synonyms>
4-Methyl-2,5-dimethoxyamphetamine

> <Origin>
Drug

> <PreferredName>
4-Methyl-2,5-dimethoxyamphetamine

> <Canonical_Smiles>
COc1cc(CC(C)N)c(OC)cc1C

> <MMDid>
35779

> <Molecular_Formula>
C12H19NO2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.141579

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    8.0000    0.8660    0.0000 O   0  0
    2.0000    0.8660    0.0000 O   0  0
    8.3660   -0.5000    0.0000 N   0  0
    4.0000    0.8660    0.0000 N   0  0
    6.5000    0.0000    0.0000 C   0  0
    5.5000    0.0000    0.0000 C   0  0
    5.0000    0.8660    0.0000 C   0  0
    7.5000    0.0000    0.0000 C   0  0
    6.5000    1.0000    0.0000 C   0  0
    6.5000   -1.0000    0.0000 C   0  0
    8.4710   -1.4940    0.0000 C   0  0
    9.2800   -0.0930    0.0000 C   0  0
    5.0000   -0.8660    0.0000 C   0  0
    9.4490   -1.7020    0.0000 C   0  0
    9.9490   -0.8360    0.0000 C   0  0
    3.5000    0.0000    0.0000 C   0  0
    3.5000    1.7320    0.0000 C   0  0
    5.6340    1.5000    0.0000 C   0  0
    7.3660   -1.5000    0.0000 C   0  0
    7.3660    1.5000    0.0000 C   0  0
    5.6340   -1.5000    0.0000 C   0  0
    2.5000    0.0000    0.0000 C   0  0
    2.5000    1.7320    0.0000 C   0  0
    5.6340    2.5000    0.0000 C   0  0
    7.3660   -2.5000    0.0000 C   0  0
    7.3660    2.5000    0.0000 C   0  0
    5.6340   -2.5000    0.0000 C   0  0
    6.5000    3.0000    0.0000 C   0  0
    6.5000   -3.0000    0.0000 C   0  0
  1  8  2  0
  2 22  1  0
  2 23  1  0
  3  8  1  0
  3 11  1  0
  3 12  1  0
  4  7  1  0
  4 16  1  0
  4 17  1  0
  5  6  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  6  7  1  0
  6 13  1  0
  9 18  2  0
  9 20  1  0
 10 19  2  0
 10 21  1  0
 11 14  1  0
 12 15  1  0
 14 15  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  2  0
 21 27  2  0
 24 28  2  0
 25 29  2  0
 26 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01529

> <Synonyms>
Dextromoramide

> <Origin>
Drug

> <PreferredName>
Dextromoramide

> <Canonical_Smiles>
CC(CN1CCOCC1)C(C(=O)N2CCCC2)(c3ccccc3)c4ccccc4

> <MMDid>
35780

> <Molecular_Formula>
C25H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.246378

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    9.1860    2.1130    0.0000 O   0  0
    2.5360   -2.1950    0.0000 O   0  0
    6.1970   -0.1420    0.0000 C   0  0  1  0  0  0
    7.0630   -0.6420    0.0000 C   0  0  2  0  0  0
    7.9290   -0.1420    0.0000 C   0  0  1  0  0  0
    5.2870   -0.6490    0.0000 C   0  0  2  0  0  0
    7.9290    0.8580    0.0000 C   0  0  2  0  0  0
    5.2790   -1.6910    0.0000 C   0  0
    6.1970    0.8580    0.0000 C   0  0
    7.0630    1.3580    0.0000 C   0  0
    7.0790   -1.6840    0.0000 C   0  0
    8.8750   -0.4470    0.0000 C   0  0
    8.8750    1.1620    0.0000 C   0  0  2  0  0  0
    6.1810   -2.2120    0.0000 C   0  0
    4.3600   -0.0850    0.0000 C   0  0
    9.4590    0.3580    0.0000 C   0  0
    4.3430   -2.2410    0.0000 C   0  0
    5.2940    0.3510    0.0000 C   0  0
    7.9290    1.8580    0.0000 C   0  0
    3.4120   -0.6130    0.0000 C   0  0
    3.4040   -1.6980    0.0000 C   0  0  1  0  0  0
 13  1  1  1
 21  2  1  6
  3  4  1  0
  3  6  1  0
  3  9  1  1
  4  5  1  0
  4 11  1  6
  5  7  1  0
  5 12  1  1
  6  8  1  0
  6 15  1  6
  6 18  1  1
  7 10  1  6
  7 13  1  0
  7 19  1  1
  8 14  1  0
  8 17  1  0
  9 10  1  0
 11 14  1  0
 12 16  1  0
 13 16  1  0
 15 20  1  0
 17 21  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01530

> <Synonyms>
3Alpha,17beta-dihydroxy-5alpha-androstane

> <Origin>
Drug

> <PreferredName>
3Alpha,17beta-dihydroxy-5alpha-androstane

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCC4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
35781

> <Molecular_Formula>
C19H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.24023

$$$$

  SciTegic01210910592D

 20 24  0  0  1  0            999 V2000
    2.2310   -0.2690    0.0000 O   0  0
    2.0000    2.0800    0.0000 O   0  0
    6.1610   -1.2730    0.0000 N   0  0
    3.6900   -0.7980    0.0000 C   0  0
    4.5130   -1.2730    0.0000 C   0  0
    5.3370   -0.7980    0.0000 C   0  0
    2.8660   -1.2730    0.0000 C   0  0
    4.2390   -0.1000    0.0000 C   0  0
    3.6900    0.1530    0.0000 C   0  0
    4.5130   -2.2240    0.0000 C   0  0
    2.8660   -2.2240    0.0000 C   0  0
    5.3370    0.1530    0.0000 C   0  0
    5.5920   -0.1000    0.0000 C   0  0
    3.6900   -2.7000    0.0000 C   0  0
    4.5130    0.6290    0.0000 C   0  0
    2.8660    0.6290    0.0000 C   0  0
    6.8420   -2.0050    0.0000 C   0  0
    4.5130    1.5800    0.0000 C   0  0
    2.8660    1.5800    0.0000 C   0  0
    3.6900    2.0550    0.0000 C   0  0
  1  7  1  0
  1 16  1  0
  2 19  1  0
  3  6  1  0
  3 13  1  0
  3 17  1  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6 12  1  0
  7 11  1  0
  8 13  1  0
  9 15  2  0
  9 16  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01531

> <Synonyms>
Desomorphine

> <Origin>
Drug

> <PreferredName>
Desomorphine

> <Canonical_Smiles>
CN1CCC23C4CCCC2C1Cc5ccc(O)c(O4)c35

> <MMDid>
35782

> <Molecular_Formula>
C17H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.157229

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    2.0000    2.7500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 N   0  0
    3.7320    2.7500    0.0000 N   0  0
    3.7320    1.7500    0.0000 C   0  0
    2.8660    1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    2.8660    3.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    4.5980    4.2500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    2.8660    4.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    5.4640    4.7500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    2.0000   -4.2500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    2.8660   -4.7500    0.0000 C   0  0
  1 13  2  0
  2  7  1  0
  2  8  1  0
  2  9  1  0
  3  4  1  0
  3 12  1  0
  3 13  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  9 11  1  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 24  1  0
 22 25  2  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01532

> <Synonyms>
Acetyl-alpha-methylfentanyl

> <Origin>
Drug

> <PreferredName>
Acetyl-alpha-methylfentanyl

> <Canonical_Smiles>
CC(Cc1ccccc1)N2CCC(CC2)N(C(=O)C)c3ccccc3

> <MMDid>
35783

> <Molecular_Formula>
C22H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.220163

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    7.2440   -0.3870    0.0000 S   0  0
    4.6550   -2.0680    0.0000 S   0  0
    3.7320    1.5190    0.0000 N   0  0
    4.5980    1.0190    0.0000 C   0  0
    2.8660    1.0190    0.0000 C   0  0
    3.7320    2.5190    0.0000 C   0  0
    4.5980    0.0190    0.0000 C   0  0
    5.4640    1.5190    0.0000 C   0  0
    5.4640   -0.4810    0.0000 C   0  0
    2.0000    1.5190    0.0000 C   0  0
    2.8660    3.0190    0.0000 C   0  0
    6.3300    0.0190    0.0000 C   0  0
    5.4640   -1.4810    0.0000 C   0  0
    6.4350    1.0140    0.0000 C   0  0
    6.2730   -2.0680    0.0000 C   0  0
    7.4130    1.2220    0.0000 C   0  0
    5.9640   -3.0190    0.0000 C   0  0
    7.9130    0.3560    0.0000 C   0  0
    4.9640   -3.0190    0.0000 C   0  0
  1 12  1  0
  1 18  1  0
  2 13  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5 10  1  0
  6 11  1  0
  7  9  2  0
  9 12  1  0
  9 13  1  0
 12 14  2  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01533

> <Synonyms>
Diethylthiambutene

> <Origin>
Drug

> <PreferredName>
Diethylthiambutene

> <Canonical_Smiles>
CCN(CC)C(C)C=C(c1cccs1)c2cccs2

> <MMDid>
35784

> <Molecular_Formula>
C16H21NS2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.111541

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    2.7660    1.8120    0.0000 O   0  0
    3.3640    3.0930    0.0000 O   0  0
    4.1550    4.1280    0.0000 O   0  0
    4.4720   -0.4890    0.0000 N   0  0
    4.9720    2.3770    0.0000 N   0  0
    4.4720    1.5110    0.0000 C   0  0
    5.3380    1.0110    0.0000 C   0  0
    3.6060    1.0110    0.0000 C   0  0
    5.3380    0.0110    0.0000 C   0  0
    3.6060    0.0110    0.0000 C   0  0
    4.4720   -1.4890    0.0000 C   0  0
    3.7060    2.1540    0.0000 C   0  0
    5.9720    2.3770    0.0000 C   0  0
    3.6060   -1.9890    0.0000 C   0  0
    4.7980    3.3620    0.0000 C   0  0
    5.5640    4.0040    0.0000 C   0  0
    3.6060   -2.9890    0.0000 C   0  0
    6.4720    3.2430    0.0000 C   0  0
    6.4720    1.5110    0.0000 C   0  0
    5.3900    4.9890    0.0000 C   0  0
    2.0000    2.4540    0.0000 C   0  0
    7.4720    3.2430    0.0000 C   0  0
    7.4720    1.5110    0.0000 C   0  0
    4.4720   -3.4890    0.0000 C   0  0
    2.7400   -3.4890    0.0000 C   0  0
    7.9720    2.3770    0.0000 C   0  0
    4.4720   -4.4890    0.0000 C   0  0
    2.7400   -4.4890    0.0000 C   0  0
    3.6060   -4.9890    0.0000 C   0  0
  1 12  1  0
  1 21  1  0
  2 12  2  0
  3 15  2  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5  6  1  0
  5 13  1  0
  5 15  1  0
  6  7  1  0
  6  8  1  0
  6 12  1  0
  7  9  1  0
  8 10  1  0
 11 14  1  0
 13 18  2  0
 13 19  1  0
 14 17  1  0
 15 16  1  0
 16 20  1  0
 17 24  2  0
 17 25  1  0
 18 22  1  0
 19 23  2  0
 22 26  2  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01535

> <Synonyms>
Carfentanil

> <Origin>
Drug

> <PreferredName>
Carfentanil

> <Canonical_Smiles>
CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC

> <MMDid>
35785

> <Molecular_Formula>
C24H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.225643

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    4.5980   -2.9050    0.0000 Br  0  0
    2.8660    0.0950    0.0000 O   0  0
    6.3300   -1.9050    0.0000 O   0  0
    5.4640    2.5950    0.0000 N   0  0
    4.5980    0.0950    0.0000 C   0  0
    4.5980    1.0950    0.0000 C   0  0
    3.7320   -0.4050    0.0000 C   0  0
    5.4640    1.5950    0.0000 C   0  0
    5.4640   -0.4050    0.0000 C   0  0
    5.4640   -1.4050    0.0000 C   0  0
    3.7320   -1.4050    0.0000 C   0  0
    4.5980   -1.9050    0.0000 C   0  0
    2.0000   -0.4050    0.0000 C   0  0
    7.1960   -1.4050    0.0000 C   0  0
  1 12  1  0
  2  7  1  0
  2 13  1  0
  3 10  1  0
  3 14  1  0
  4  8  1  0
  5  6  1  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  7 11  1  0
  9 10  2  0
 10 12  1  0
 11 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01537

> <Synonyms>
4-Bromo-2,5-dimethoxyphenethylamine

> <Origin>
Drug

> <PreferredName>
4-Bromo-2,5-dimethoxyphenethylamine

> <Canonical_Smiles>
COc1cc(CCN)c(OC)cc1Br

> <MMDid>
35786

> <Molecular_Formula>
C10H14BrNO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.0207916

$$$$

  SciTegic01210910592D

 25 29  0  0  1  0            999 V2000
    3.0970    0.3030    0.0000 O   0  0
    2.8660   -2.1520    0.0000 O   0  0
    2.8660    2.6520    0.0000 O   0  0
    3.7320   -3.6520    0.0000 O   0  0
    7.0270   -0.7010    0.0000 N   0  0
    4.5560   -0.2260    0.0000 C   0  0  1  0  0  0
    5.3790   -0.7010    0.0000 C   0  0  2  0  0  0
    3.7320   -0.7010    0.0000 C   0  0  2  0  0  0
    6.2030   -0.2260    0.0000 C   0  0  1  0  0  0
    5.1050    0.4720    0.0000 C   0  0
    4.5560    0.7260    0.0000 C   0  0
    5.3790   -1.6520    0.0000 C   0  0
    3.7320   -1.6520    0.0000 C   0  0  2  0  0  0
    6.2030    0.7260    0.0000 C   0  0
    4.5560   -2.1280    0.0000 C   0  0
    6.4580    0.4720    0.0000 C   0  0
    5.3790    1.2010    0.0000 C   0  0
    3.7320    1.2010    0.0000 C   0  0
    7.7080   -1.4330    0.0000 C   0  0
    5.3790    2.1520    0.0000 C   0  0
    3.7320    2.1520    0.0000 C   0  0
    4.5560    2.6280    0.0000 C   0  0
    2.8660   -3.1520    0.0000 C   0  0
    2.0000   -3.6520    0.0000 C   0  0
    2.8660    3.6520    0.0000 C   0  0
  8  1  1  6
  1 18  1  0
 13  2  1  6
  2 23  1  0
  3 21  1  0
  3 25  1  0
  4 23  2  0
  5  9  1  0
  5 16  1  0
  5 19  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  1
  6 11  1  6
  7  9  1  0
  7 12  1  6
  8 13  1  0
  9 14  1  1
 10 16  1  0
 11 17  2  0
 11 18  1  0
 12 15  1  0
 13 15  1  0
 14 17  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01538

> <Synonyms>
Acetyldihydrocodeine

> <Origin>
Drug

> <PreferredName>
Acetyldihydrocodeine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4CC[C@H](OC(=O)C)[C@@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35787

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    3.5000    0.5670    0.0000 N   0  0
    2.0000    1.4330    0.0000 N   0  0
    3.0000   -0.2990    0.0000 C   0  0
    3.8660   -0.7990    0.0000 C   0  0
    2.1340   -0.7990    0.0000 C   0  0
    3.8660   -1.7990    0.0000 C   0  0
    2.1340   -1.7990    0.0000 C   0  0
    3.0000    1.4330    0.0000 C   0  0
    4.5000    0.5670    0.0000 C   0  0
    3.0000   -2.2990    0.0000 C   0  0
    3.5000    2.2990    0.0000 C   0  0
    5.0000    1.4330    0.0000 C   0  0
    4.5000    2.2990    0.0000 C   0  0
    2.5000    0.5670    0.0000 C   0  0
  1  3  1  0
  1  8  1  0
  1  9  1  0
  2 14  3  0
  3  4  1  0
  3  5  1  0
  3 14  1  0
  4  6  1  0
  5  7  1  0
  6 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01539

> <Synonyms>
1-Piperidinocyclohexanecarbonitrile

> <Origin>
Drug

> <PreferredName>
1-Piperidinocyclohexanecarbonitrile

> <Canonical_Smiles>
N#CC1(CCCCC1)N2CCCCC2

> <MMDid>
35788

> <Molecular_Formula>
C12H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.162648

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    4.6780    0.7980    0.0000 O   0  0
    2.9720    1.0990    0.0000 O   0  0
    5.1780   -2.0680    0.0000 N   0  0
    5.1780   -0.0680    0.0000 C   0  0
    4.3120   -0.5680    0.0000 C   0  0
    6.0440   -0.5680    0.0000 C   0  0
    4.3120   -1.5680    0.0000 C   0  0
    6.0440   -1.5680    0.0000 C   0  0
    3.3270   -0.7420    0.0000 C   0  0
    5.6780    0.7980    0.0000 C   0  0
    5.1780   -3.0680    0.0000 C   0  0
    5.1780    1.6640    0.0000 C   0  0
    6.6780    0.7980    0.0000 C   0  0
    2.9850   -1.6820    0.0000 C   0  0
    3.9120    1.4410    0.0000 C   0  0
    5.6780    2.5300    0.0000 C   0  0
    7.1780    1.6640    0.0000 C   0  0
    4.0850    2.4250    0.0000 C   0  0
    6.6780    2.5300    0.0000 C   0  0
    2.0000   -1.8550    0.0000 C   0  0
    3.3190    3.0680    0.0000 C   0  0
  1  4  1  0
  1 15  1  0
  2 15  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  9 14  1  0
 10 12  2  0
 10 13  1  0
 12 16  1  0
 13 17  2  0
 14 20  2  0
 15 18  1  0
 16 19  2  0
 17 19  1  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01542

> <Synonyms>
Allylprodine

> <Origin>
Drug

> <PreferredName>
Allylprodine

> <Canonical_Smiles>
CCC(=O)OC1(CCN(C)CC1CC=C)c2ccccc2

> <MMDid>
35789

> <Molecular_Formula>
C18H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.188529

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    4.7010   -1.4920    0.0000 F   0  0
    3.1640    3.1430    0.0000 O   0  0
    2.5910   -3.1430    0.0000 O   0  5
    4.3170   -3.0070    0.0000 O   0  0
    2.9750    1.4600    0.0000 N   0  0
    5.2220    1.4600    0.0000 N   0  0
    3.4150   -2.5760    0.0000 N   0  3
    4.0980    0.0510    0.0000 C   0  0
    3.1970    0.4850    0.0000 C   0  0
    4.9990    0.4850    0.0000 C   0  0
    4.1920   -0.9860    0.0000 C   0  0
    4.5980    2.2420    0.0000 C   0  0
    2.3280   -0.0880    0.0000 C   0  0
    3.5980    2.2420    0.0000 C   0  0
    5.7810   -0.1380    0.0000 C   0  0
    3.3360   -1.5800    0.0000 C   0  0
    2.3980   -1.1280    0.0000 C   0  0
    2.0000    1.6830    0.0000 C   0  0
    5.6320   -1.1270    0.0000 C   0  0
    6.7120    0.2270    0.0000 C   0  0
    6.4140   -1.7510    0.0000 C   0  0
    7.4940   -0.3960    0.0000 C   0  0
    7.3450   -1.3850    0.0000 C   0  0
  1 19  1  0
  2 14  2  0
  3  7  1  0
  4  7  2  0
  5  9  1  0
  5 14  1  0
  5 18  1  0
  6 10  2  0
  6 12  1  0
  7 16  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  9 13  1  0
 10 15  1  0
 11 16  2  0
 12 14  1  0
 13 17  2  0
 15 19  2  0
 15 20  1  0
 16 17  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  CHG  2   3  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01544

> <Synonyms>
Flunitrazepam

> <Origin>
Drug

> <PreferredName>
Flunitrazepam

> <Canonical_Smiles>
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-]

> <MMDid>
35790

> <Molecular_Formula>
C16H12FN3O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.0862702

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    3.0870   -3.3850    0.0000 Cl  0  0
    4.3730   -2.3010    0.0000 F   0  0
    5.7020    2.4090    0.0000 O   0  0
    2.8370    2.3340    0.0000 O   0  0
    4.1410    3.1610    0.0000 O   0  0
    2.6470    0.6520    0.0000 N   0  0
    4.8940    0.6520    0.0000 N   0  0
    3.7700   -0.7570    0.0000 C   0  0
    4.6720   -0.3230    0.0000 C   0  0
    4.2700    1.4340    0.0000 C   0  0
    2.8700   -0.3230    0.0000 C   0  0
    5.4530   -0.9470    0.0000 C   0  0
    3.2700    1.4340    0.0000 C   0  0
    3.8640   -1.7950    0.0000 C   0  0
    2.0000   -0.8970    0.0000 C   0  0
    4.7040    2.3340    0.0000 C   0  0
    3.0080   -2.3880    0.0000 C   0  0
    2.0700   -1.9360    0.0000 C   0  0
    5.3040   -1.9360    0.0000 C   0  0
    6.3840   -0.5810    0.0000 C   0  0
    6.0860   -2.5590    0.0000 C   0  0
    7.1660   -1.2050    0.0000 C   0  0
    7.0170   -2.1940    0.0000 C   0  0
    6.1360    3.3100    0.0000 C   0  0
    7.1330    3.3850    0.0000 C   0  0
  1 17  1  0
  2 19  1  0
  3 16  1  0
  3 24  1  0
  4 13  2  0
  5 16  2  0
  6 11  1  0
  6 13  1  0
  7  9  2  0
  7 10  1  0
  8  9  1  0
  8 11  2  0
  8 14  1  0
  9 12  1  0
 10 13  1  0
 10 16  1  0
 11 15  1  0
 12 19  2  0
 12 20  1  0
 14 17  2  0
 15 18  2  0
 17 18  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01545

> <Synonyms>
Ethyl loflazepate

> <Origin>
Drug

> <PreferredName>
Ethyl loflazepate

> <Canonical_Smiles>
CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O

> <MMDid>
35791

> <Molecular_Formula>
C18H14ClFN2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.06769891

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    4.6780   -1.7940    0.0000 N   0  0
    6.2780    1.9220    0.0000 N   0  0
    5.9670    0.9720    0.0000 C   0  0
    4.9890    0.7660    0.0000 C   0  0
    4.6780   -0.1850    0.0000 C   0  0
    6.6350    0.2280    0.0000 C   0  0
    3.7320   -0.4900    0.0000 C   0  0
    3.7320   -1.4900    0.0000 C   0  0
    5.2620   -0.9900    0.0000 C   0  0
    7.6140    0.4340    0.0000 C   0  0
    2.8660    0.0100    0.0000 C   0  0
    2.8660   -1.9900    0.0000 C   0  0
    2.0000   -0.4900    0.0000 C   0  0
    2.0000   -1.4900    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5  7  1  0
  5  9  2  0
  6 10  1  0
  7  8  2  0
  7 11  1  0
  8 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01546

> <Synonyms>
Alpha-ethyltryptamine

> <Origin>
Drug

> <PreferredName>
Alpha-ethyltryptamine

> <Canonical_Smiles>
CCC(N)Cc1c[nH]c2ccccc12

> <MMDid>
35792

> <Molecular_Formula>
C12H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.131348

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
    8.1300    1.2060    0.0000 O   0  0
    7.2760   -2.3630    0.0000 O   0  0
    4.6500   -0.8280    0.0000 O   0  0
    2.8680    0.1820    0.0000 O   0  0
    6.8420    1.6970    0.0000 N   0  0
    6.3980    0.2060    0.0000 C   0  0  1  0  0  0
    7.2640    0.7060    0.0000 C   0  0  1  0  0  0
    7.2640    1.7060    0.0000 C   0  0  1  0  0  0
    6.3820   -0.8350    0.0000 C   0  0
    6.1950    0.5760    0.0000 C   0  0
    8.1740    0.1990    0.0000 C   0  0
    5.5320    0.7060    0.0000 C   0  0
    6.3980    2.2060    0.0000 C   0  0
    7.2800   -1.3630    0.0000 C   0  0  1  0  0  0
    6.1110    1.3720    0.0000 C   0  0
    8.1820   -0.8420    0.0000 C   0  0
    5.5320    1.7060    0.0000 C   0  0
    4.6380    0.1720    0.0000 C   0  0
    7.0500    2.6750    0.0000 C   0  0
    4.6380    2.2410    0.0000 C   0  0
    3.7320    0.6850    0.0000 C   0  0
    3.7320    1.7270    0.0000 C   0  0
    3.7900   -1.3380    0.0000 C   0  0
    2.0000    0.6790    0.0000 C   0  0
  7  1  1  1
 14  2  1  1
  3 18  1  0
  3 23  1  0
  4 21  1  0
  4 24  1  0
  5  8  1  0
  5 15  1  0
  5 19  1  0
  6  7  1  0
  6  9  1  0
  6 10  1  1
  6 12  1  6
  7  8  1  0
  7 11  1  6
  8 13  1  6
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 17  1  0
 14 16  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01547

> <Synonyms>
Drotebanol

> <Origin>
Drug

> <PreferredName>
Drotebanol

> <Canonical_Smiles>
COc1ccc2C[C@H]3N(C)CC[C@@]4(C[C@H](O)CC[C@@]34O)c2c1OC

> <MMDid>
35793

> <Molecular_Formula>
C19H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.194009

$$$$

  SciTegic01210910592D

 31 37  0  0  1  0            999 V2000
    5.0400   -2.6340    0.0000 O   0  0
    7.4800   -2.8340    0.0000 O   0  0
    9.4630   -1.1320    0.0000 O   0  0
    2.6200   -2.8340    0.0000 O   0  0
    6.0150    1.3750    0.0000 N   0  0
    6.0150   -0.2960    0.0000 C   0  0  1  0  0  0
    5.5330   -1.1320    0.0000 C   0  0  1  0  0  0
    6.9800   -1.9680    0.0000 C   0  0
    6.0150   -1.9680    0.0000 C   0  0
    5.5330    0.5400    0.0000 C   0  0  1  0  0  0
    6.9800   -0.2960    0.0000 C   0  0
    7.4630   -1.1320    0.0000 C   0  0
    6.7120   -0.7460    0.0000 C   0  0
    6.3480   -1.4750    0.0000 C   0  0
    5.0500   -0.2960    0.0000 C   0  0
    4.5680   -1.1320    0.0000 C   0  0
    4.5680    0.5400    0.0000 C   0  0
    5.0400    1.5490    0.0000 C   0  0
    4.0850   -0.2960    0.0000 C   0  0
    8.4630   -1.1320    0.0000 C   0  0
    4.0850   -1.9680    0.0000 C   0  0
    6.9220    1.7970    0.0000 C   0  0
    7.0100    2.7930    0.0000 C   0  0
    3.1200   -0.2960    0.0000 C   0  0
    8.4630   -0.1320    0.0000 C   0  0
    8.4630   -2.1320    0.0000 C   0  0
    3.1200   -1.9680    0.0000 C   0  0
    7.5840    3.6120    0.0000 C   0  0
    6.5880    3.7000    0.0000 C   0  0
    6.9800   -3.7000    0.0000 C   0  0
    2.6370   -1.1320    0.0000 C   0  0
  1  9  1  0
  1 21  1  0
  2  8  1  0
  2 30  1  0
  3 20  1  0
  4 27  1  0
  5 10  1  0
  5 18  1  0
  5 22  1  0
  6  7  1  0
  6 10  1  0
  6 11  1  1
  6 13  1  6
  7  9  1  0
  7 15  1  1
  7 16  1  6
  8  9  1  0
  8 12  1  0
  8 14  1  0
 10 17  1  1
 11 12  1  0
 12 20  1  0
 13 14  1  0
 15 18  1  0
 16 19  2  0
 16 21  1  0
 17 19  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  2  0
 22 23  1  0
 23 28  1  0
 23 29  1  0
 24 31  2  0
 27 31  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01548

> <Synonyms>
Diprenorphine

> <Origin>
Drug

> <PreferredName>
Diprenorphine

> <Canonical_Smiles>
COC12CC[C@@]3(CC1C(C)(C)O)[C@H]4Cc5ccc(O)c6OC2[C@]3(CCN4CC7CC7)c56

> <MMDid>
35794

> <Molecular_Formula>
C26H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.256609

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    4.9400    0.0430    0.0000 N   0  0
    4.0000   -0.2990    0.0000 C   0  0
    4.8660   -0.7990    0.0000 C   0  0
    3.1340   -0.7990    0.0000 C   0  0
    4.8660   -1.7990    0.0000 C   0  0
    3.1340   -1.7990    0.0000 C   0  0
    5.7690   -0.5160    0.0000 C   0  0
    5.2150    1.0040    0.0000 C   0  0
    4.0000   -2.2990    0.0000 C   0  0
    3.5000    0.5670    0.0000 C   0  0
    6.5570    0.1000    0.0000 C   0  0
    6.2150    1.0390    0.0000 C   0  0
    2.5000    0.5670    0.0000 C   0  0
    4.0000    1.4330    0.0000 C   0  0
    2.0000    1.4330    0.0000 C   0  0
    3.5000    2.2990    0.0000 C   0  0
    2.5000    2.2990    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  1  8  1  0
  2  3  1  0
  2  4  1  0
  2 10  1  0
  3  5  1  0
  4  6  1  0
  5  9  1  0
  6  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  2  0
 10 14  1  0
 11 12  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01549

> <Synonyms>
Rolicyclidine

> <Origin>
Drug

> <PreferredName>
Rolicyclidine

> <Canonical_Smiles>
C1CCC(CC1)(N2CCCC2)c3ccccc3

> <MMDid>
35795

> <Molecular_Formula>
C16H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.183049

$$$$

  SciTegic01210910592D

 22 26  0  0  1  0            999 V2000
    2.2310   -0.1370    0.0000 O   0  0
    2.0000   -2.5920    0.0000 O   0  0
    2.0000    2.2120    0.0000 O   0  0
    6.1610   -1.1410    0.0000 N   0  0
    3.6900   -0.6660    0.0000 C   0  0  1  0  0  0
    4.5130   -1.1410    0.0000 C   0  0  2  0  0  0
    2.8660   -1.1410    0.0000 C   0  0  2  0  0  0
    5.3370   -0.6660    0.0000 C   0  0  1  0  0  0
    4.2390    0.0320    0.0000 C   0  0
    3.6900    0.2860    0.0000 C   0  0
    4.5130   -2.0920    0.0000 C   0  0
    2.8660   -2.0920    0.0000 C   0  0  2  0  0  0
    5.3370    0.2860    0.0000 C   0  0
    3.6900   -2.5680    0.0000 C   0  0
    5.5920    0.0320    0.0000 C   0  0
    4.5130    0.7610    0.0000 C   0  0
    2.8660    0.7610    0.0000 C   0  0
    6.8420   -1.8730    0.0000 C   0  0
    4.5130    1.7120    0.0000 C   0  0
    2.8660    1.7120    0.0000 C   0  0
    3.6900    2.1880    0.0000 C   0  0
    2.0000    3.2120    0.0000 C   0  0
  7  1  1  6
  1 17  1  0
 12  2  1  6
  3 20  1  0
  3 22  1  0
  4  8  1  0
  4 15  1  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  5  9  1  1
  5 10  1  6
  6  8  1  0
  6 11  1  6
  7 12  1  0
  8 13  1  1
  9 15  1  0
 10 16  2  0
 10 17  1  0
 11 14  1  0
 12 14  1  0
 13 16  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01551

> <Synonyms>
Dihydrocodeine

> <Origin>
Drug

> <PreferredName>
Dihydrocodeine

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C

> <MMDid>
35796

> <Molecular_Formula>
C18H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.167794

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    3.7060    0.7980    0.0000 O   0  0
    2.0000    1.0990    0.0000 O   0  0
    4.2060   -2.0680    0.0000 N   0  0
    4.2060   -0.0680    0.0000 C   0  0
    3.3400   -0.5680    0.0000 C   0  0
    5.0720   -0.5680    0.0000 C   0  0
    3.3400   -1.5680    0.0000 C   0  0
    5.0720   -1.5680    0.0000 C   0  0
    2.3550   -0.7420    0.0000 C   0  0
    4.7060    0.7980    0.0000 C   0  0
    4.2060   -3.0680    0.0000 C   0  0
    2.0130   -1.6820    0.0000 C   0  0
    4.2060    1.6640    0.0000 C   0  0
    5.7060    0.7980    0.0000 C   0  0
    2.9400    1.4410    0.0000 C   0  0
    4.7060    2.5300    0.0000 C   0  0
    6.2060    1.6640    0.0000 C   0  0
    3.1130    2.4250    0.0000 C   0  0
    5.7060    2.5300    0.0000 C   0  0
    2.3470    3.0680    0.0000 C   0  0
  1  4  1  0
  1 15  1  0
  2 15  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01552

> <Synonyms>
Betameprodine

> <Origin>
Drug

> <PreferredName>
Betameprodine

> <Canonical_Smiles>
CCC1CN(C)CCC1(OC(=O)CC)c2ccccc2

> <MMDid>
35797

> <Molecular_Formula>
C17H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.188529

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    6.2500   -2.0710    0.0000 Cl  0  0
    2.0000   -0.9390    0.0000 Cl  0  0
    5.5180   -1.2540    0.0000 O   0  0
    6.3160    2.8220    0.0000 O   0  0
    6.2830    0.1650    0.0000 N   0  0
    4.8820    1.9220    0.0000 N   0  0
    5.3820   -0.2690    0.0000 C   0  0
    6.9680   -0.5560    0.0000 C   0  0
    4.4810    0.1650    0.0000 C   0  0
    6.4960   -1.4300    0.0000 C   0  0
    6.5050    1.1400    0.0000 C   0  0
    4.8180   -1.0950    0.0000 C   0  0
    4.2580    1.1400    0.0000 C   0  0
    5.8820    1.9220    0.0000 C   0  0
    3.7280   -0.5550    0.0000 C   0  0
    5.2520   -1.9960    0.0000 C   0  0
    3.8210   -1.0210    0.0000 C   0  0
    3.2680    1.4620    0.0000 C   0  0
    2.7300   -0.2560    0.0000 C   0  0
    2.4990    0.7600    0.0000 C   0  0
    4.6890   -2.8220    0.0000 C   0  0
    3.2580   -1.8470    0.0000 C   0  0
    3.6920   -2.7480    0.0000 C   0  0
  1 16  1  0
  2 19  1  0
  3  7  1  0
  3 10  1  0
  4 14  2  0
  5  7  1  0
  5  8  1  0
  5 11  1  0
  6 13  1  0
  6 14  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 13  2  0
  9 15  1  0
 11 14  1  0
 12 16  2  0
 12 17  1  0
 13 18  1  0
 15 19  2  0
 16 21  1  0
 17 22  2  0
 18 20  2  0
 19 20  1  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01553

> <Synonyms>
Cloxazolam

> <Origin>
Drug

> <PreferredName>
Cloxazolam

> <Canonical_Smiles>
Clc1ccc2NC(=O)CN3CCOC3(c4ccccc4Cl)c2c1

> <MMDid>
35798

> <Molecular_Formula>
C17H14Cl2N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.04323342

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    2.0000    2.7500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 N   0  0
    3.7320    2.7500    0.0000 N   0  0
    3.7320    1.7500    0.0000 C   0  0
    2.8660    1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    2.8660    3.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    2.8660    4.2500    0.0000 C   0  0
    4.5980    4.2500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    2.0000    4.7500    0.0000 C   0  0
    5.4640    4.7500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    2.0000   -4.2500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    2.8660   -4.7500    0.0000 C   0  0
  1 13  2  0
  2  7  1  0
  2  8  1  0
  2  9  1  0
  3  4  1  0
  3 12  1  0
  3 13  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  9 11  1  0
 10 14  1  0
 12 16  2  0
 12 17  1  0
 13 15  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  2  0
 21 25  2  0
 22 25  1  0
 23 26  2  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01557

> <Synonyms>
Alpha-methylfentanyl

> <Origin>
Drug

> <PreferredName>
Alpha-methylfentanyl

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CC1)C(C)Cc2ccccc2)c3ccccc3

> <MMDid>
35799

> <Molecular_Formula>
C23H30N2O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.235813

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    3.0870   -2.8600    0.0000 Br  0  0
    2.8370    2.8600    0.0000 O   0  0
    2.6470    1.1770    0.0000 N   0  0
    4.8940    1.1770    0.0000 N   0  0
    6.3840   -0.0560    0.0000 N   0  0
    3.7700   -0.2320    0.0000 C   0  0
    2.8700    0.2020    0.0000 C   0  0
    4.6720    0.2020    0.0000 C   0  0
    3.8640   -1.2690    0.0000 C   0  0
    4.2700    1.9590    0.0000 C   0  0
    5.4530   -0.4220    0.0000 C   0  0
    2.0000   -0.3720    0.0000 C   0  0
    3.2700    1.9590    0.0000 C   0  0
    3.0080   -1.8630    0.0000 C   0  0
    2.0700   -1.4110    0.0000 C   0  0
    5.3040   -1.4100    0.0000 C   0  0
    6.0860   -2.0340    0.0000 C   0  0
    7.1660   -0.6800    0.0000 C   0  0
    7.0170   -1.6680    0.0000 C   0  0
  1 14  1  0
  2 13  2  0
  3  7  1  0
  3 13  1  0
  4  8  2  0
  4 10  1  0
  5 11  2  0
  5 18  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  7 12  1  0
  8 11  1  0
  9 14  2  0
 10 13  1  0
 11 16  1  0
 12 15  2  0
 14 15  1  0
 16 17  2  0
 17 19  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01558

> <Synonyms>
Bromazepam

> <Origin>
Drug

> <PreferredName>
Bromazepam

> <Canonical_Smiles>
Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1

> <MMDid>
35800

> <Molecular_Formula>
C14H10BrN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.0007246

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    3.5000    2.8170    0.0000 O   0  0
    2.0000    1.9510    0.0000 O   0  0
    4.0000   -0.0490    0.0000 N   0  0
    4.0000    1.9510    0.0000 C   0  0
    3.1340    1.4510    0.0000 C   0  0
    4.8660    1.4510    0.0000 C   0  0
    3.1340    0.4510    0.0000 C   0  0
    4.8660    0.4510    0.0000 C   0  0
    4.5000    2.8170    0.0000 C   0  0
    4.0000   -1.0490    0.0000 C   0  0
    3.1340   -1.5490    0.0000 C   0  0
    4.0000    3.6830    0.0000 C   0  0
    5.5000    2.8170    0.0000 C   0  0
    2.5000    2.8170    0.0000 C   0  0
    3.1340   -2.5490    0.0000 C   0  0
    4.5000    4.5490    0.0000 C   0  0
    6.0000    3.6830    0.0000 C   0  0
    5.5000    4.5490    0.0000 C   0  0
    2.0000    3.6830    0.0000 C   0  0
    4.0000   -3.0490    0.0000 C   0  0
    2.2680   -3.0490    0.0000 C   0  0
    4.0000   -4.0490    0.0000 C   0  0
    2.2680   -4.0490    0.0000 C   0  0
    3.1340   -4.5490    0.0000 C   0  0
  1  4  1  0
  1 14  1  0
  2 14  2  0
  3  7  1  0
  3  8  1  0
  3 10  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  5  7  1  0
  6  8  1  0
  9 12  2  0
  9 13  1  0
 10 11  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 19  1  0
 15 20  2  0
 15 21  1  0
 16 18  2  0
 17 18  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01562

> <Synonyms>
1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine

> <Origin>
Drug

> <PreferredName>
1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine

> <Canonical_Smiles>
CC(=O)OC1(CCN(CCc2ccccc2)CC1)c3ccccc3

> <MMDid>
35801

> <Molecular_Formula>
C21H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.188529

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    9.0080    0.4950    0.0000 O   0  0
    9.0080   -1.1150    0.0000 O   0  0
    3.7320    0.6900    0.0000 N   0  0
    4.5980    0.1900    0.0000 C   0  0
    5.4640    0.6900    0.0000 C   0  0
    6.3300    0.1900    0.0000 C   0  0
    4.5980   -0.8100    0.0000 C   0  0
    7.1960    0.6900    0.0000 C   0  0
    2.8660    0.1900    0.0000 C   0  0
    6.3300   -0.8100    0.0000 C   0  0
    8.0620    0.1900    0.0000 C   0  0
    8.0620   -0.8100    0.0000 C   0  0
    7.1960   -1.3100    0.0000 C   0  0
    2.0000    0.6900    0.0000 C   0  0
    9.5920   -0.3100    0.0000 C   0  0
  1 11  1  0
  1 15  1  0
  2 12  1  0
  2 15  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  8  2  0
  6 10  1  0
  8 11  1  0
  9 14  1  0
 10 13  2  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01566

> <Synonyms>
3,4-Methylenedioxy-N-ethylamphetamine

> <Origin>
Drug

> <PreferredName>
3,4-Methylenedioxy-N-ethylamphetamine

> <Canonical_Smiles>
CCNC(C)Cc1ccc2OCOc2c1

> <MMDid>
35802

> <Molecular_Formula>
C12H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.125929

$$$$

  SciTegic01210910592D

 23 27  0  0  1  0            999 V2000
    2.2310   -0.1370    0.0000 O   0  0
    6.3840   -2.1160    0.0000 O   0  5
    2.0000   -2.5920    0.0000 O   0  0
    2.0000    2.2120    0.0000 O   0  0
    6.1610   -1.1410    0.0000 N   0  3  2  0  0  0
    3.6900   -0.6660    0.0000 C   0  0  1  0  0  0
    4.5130   -1.1410    0.0000 C   0  0  2  0  0  0
    5.3370   -0.6660    0.0000 C   0  0  1  0  0  0
    2.8660   -1.1410    0.0000 C   0  0  2  0  0  0
    4.2390    0.0320    0.0000 C   0  0
    3.6900    0.2860    0.0000 C   0  0
    5.5920    0.0320    0.0000 C   0  0
    5.3370    0.2860    0.0000 C   0  0
    4.5130    0.7610    0.0000 C   0  0
    2.8660   -2.0920    0.0000 C   0  0  2  0  0  0
    4.5130   -2.0920    0.0000 C   0  0
    2.8660    0.7610    0.0000 C   0  0
    3.6900   -2.5680    0.0000 C   0  0
    7.1170   -1.4340    0.0000 C   0  0
    4.5130    1.7120    0.0000 C   0  0
    2.8660    1.7120    0.0000 C   0  0
    3.6900    2.1880    0.0000 C   0  0
    2.0000    3.2120    0.0000 C   0  0
  9  1  1  6
  1 17  1  0
  5  2  1  6
 15  3  1  6
  4 21  1  0
  4 23  1  0
  5  8  1  0
  5 12  1  0
  5 19  1  1
  6  7  1  0
  6  9  1  0
  6 10  1  1
  6 11  1  6
  7  8  1  0
  7 16  1  6
  8 13  1  1
  9 15  1  0
 10 12  1  0
 11 14  2  0
 11 17  1  0
 13 14  1  0
 14 20  1  0
 15 18  1  0
 16 18  2  0
 17 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   2  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01568

> <Synonyms>
Codeine-N-oxide

> <Origin>
Drug

> <PreferredName>
Codeine-N-oxide

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[N@+]3(C)[O-]

> <MMDid>
35803

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    2.5370   -1.2500    0.0000 O   0  0
    2.5370    2.7500    0.0000 O   0  0
    4.2690   -0.2500    0.0000 N   0  0
    4.2690    2.7500    0.0000 N   0  0
    4.2690    1.7500    0.0000 C   0  0
    3.4030    1.2500    0.0000 C   0  0
    5.1350    1.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0
    2.5370    1.7500    0.0000 C   0  0
    4.2690   -1.2500    0.0000 C   0  0
    3.4030   -1.7500    0.0000 C   0  0
    5.1350    3.2500    0.0000 C   0  0
    3.4030    3.2500    0.0000 C   0  0
    3.4030   -2.7500    0.0000 C   0  0
    3.4030    4.2500    0.0000 C   0  0
    5.1350    4.2500    0.0000 C   0  0
    6.0010    2.7500    0.0000 C   0  0
    2.5370    4.7500    0.0000 C   0  0
    4.2690   -3.2500    0.0000 C   0  0
    2.5370   -3.2500    0.0000 C   0  0
    6.0010    4.7500    0.0000 C   0  0
    6.8670    3.2500    0.0000 C   0  0
    6.8670    4.2500    0.0000 C   0  0
    4.2690   -4.2500    0.0000 C   0  0
    2.5370   -4.2500    0.0000 C   0  0
    3.4030   -4.7500    0.0000 C   0  0
  1 12  1  0
  2 14  2  0
  3  8  1  0
  3  9  1  0
  3 11  1  0
  4  5  1  0
  4 13  1  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
 11 12  1  0
 12 15  1  0
 13 17  2  0
 13 18  1  0
 14 16  1  0
 15 20  2  0
 15 21  1  0
 16 19  1  0
 17 22  1  0
 18 23  2  0
 20 25  1  0
 21 26  2  0
 22 24  2  0
 23 24  1  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01570

> <Synonyms>
Beta-hydroxy-3-methylfentanyl

> <Origin>
Drug

> <PreferredName>
Beta-hydroxy-3-methylfentanyl

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1C)c3ccccc3

> <MMDid>
35804

> <Molecular_Formula>
C23H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.230728

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    2.0000    2.7500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 N   0  0
    3.7320    2.7500    0.0000 N   0  0
    3.7320    1.7500    0.0000 C   0  0
    2.8660    1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    2.0000    1.7500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    2.8660    3.2500    0.0000 C   0  0
    2.8660    4.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    4.5980    4.2500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    2.0000    4.7500    0.0000 C   0  0
    5.4640    4.7500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    2.0000   -4.2500    0.0000 C   0  0
    2.8660   -4.7500    0.0000 C   0  0
  1 13  2  0
  2  7  1  0
  2  8  1  0
  2 10  1  0
  3  4  1  0
  3 12  1  0
  3 13  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
 10 11  1  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 14  1  0
 14 18  1  0
 15 21  2  0
 15 22  1  0
 16 19  1  0
 17 20  2  0
 19 23  2  0
 20 23  1  0
 21 24  1  0
 22 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01571

> <Synonyms>
3-Methylfentanyl

> <Origin>
Drug

> <PreferredName>
3-Methylfentanyl

> <Canonical_Smiles>
CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c3ccccc3

> <MMDid>
35805

> <Molecular_Formula>
C23H30N2O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.235813

$$$$

  SciTegic01210910592D

 28 33  0  0  1  0            999 V2000
    4.8290   -1.1370    0.0000 O   0  0
    4.5980   -3.5920    0.0000 O   0  0
    4.5980    1.2120    0.0000 O   0  0
    8.7590   -2.1410    0.0000 N   0  0
    6.2880   -1.6660    0.0000 C   0  0  1  0  0  0
    7.1110   -2.1410    0.0000 C   0  0  2  0  0  0
    7.9350   -1.6660    0.0000 C   0  0  1  0  0  0
    5.4640   -2.1410    0.0000 C   0  0  2  0  0  0
    6.8370   -0.9680    0.0000 C   0  0
    6.2880   -0.7140    0.0000 C   0  0
    7.9350   -0.7140    0.0000 C   0  0
    8.1900   -0.9680    0.0000 C   0  0
    7.1110   -0.2390    0.0000 C   0  0
    5.4640   -3.0920    0.0000 C   0  0  2  0  0  0
    7.1110   -3.0920    0.0000 C   0  0
    5.4640   -0.2390    0.0000 C   0  0
    6.2880   -3.5680    0.0000 C   0  0
    7.1110    0.7120    0.0000 C   0  0
    9.4400   -2.8730    0.0000 C   0  0
    5.4640    0.7120    0.0000 C   0  0
    6.2880    1.1880    0.0000 C   0  0
    4.5980    2.2120    0.0000 C   0  0
    3.7320    2.7120    0.0000 C   0  0
    2.8660    2.2120    0.0000 C   0  0
    3.7320    3.7120    0.0000 C   0  0
    2.0000    2.7120    0.0000 C   0  0
    2.8660    4.2120    0.0000 C   0  0
    2.0000    3.7120    0.0000 C   0  0
  8  1  1  6
  1 16  1  0
 14  2  1  6
  3 20  1  0
  3 22  1  0
  4  7  1  0
  4 12  1  0
  4 19  1  0
  5  6  1  0
  5  8  1  0
  5  9  1  1
  5 10  1  6
  6  7  1  0
  6 15  1  6
  7 11  1  1
  8 14  1  0
  9 12  1  0
 10 13  2  0
 10 16  1  0
 11 13  1  0
 13 18  1  0
 14 17  1  0
 15 17  2  0
 16 20  2  0
 18 21  2  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01573

> <Synonyms>
Benzylmorphine

> <Origin>
Drug

> <PreferredName>
Benzylmorphine

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(OCc6ccccc6)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35

> <MMDid>
35806

> <Molecular_Formula>
C24H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.183444

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    5.4640    0.7500    0.0000 O   0  0
    5.4640   -1.2500    0.0000 N   0  0
    4.5980   -0.7500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    6.3300   -0.7500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    3.7320    0.7500    0.0000 C   0  0
    5.4640   -2.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    2.0000    0.7500    0.0000 C   0  0
    2.8660    2.2500    0.0000 C   0  0
    2.0000    1.7500    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  2  3  1  0
  2  5  1  0
  2  9  1  0
  3  4  1  0
  3  7  1  0
  4  8  1  0
  5  6  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01579

> <Synonyms>
Phendimetrazine

> <Origin>
Drug

> <PreferredName>
Phendimetrazine

> <Canonical_Smiles>
CC1C(OCCN1C)c2ccccc2

> <MMDid>
35807

> <Molecular_Formula>
C12H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.131014

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    0.0000    4.9540    0.0000 Cl  0  5
    2.5490    0.6200    0.0000 O   0  0
    4.2810    0.6200    0.0000 O   0  0
    6.0130    6.6200    0.0000 N   0  3
    6.0130    7.6200    0.0000 C   0  0
    6.9140    8.0540    0.0000 C   0  0
    5.1120    8.0540    0.0000 C   0  0
    6.0130    5.6200    0.0000 C   0  0
    7.1370    9.0290    0.0000 C   0  0
    4.8900    9.0290    0.0000 C   0  0
    6.5130    9.8110    0.0000 C   0  0
    5.5130    9.8110    0.0000 C   0  0
    5.1470    5.1200    0.0000 C   0  0
    5.1470    4.1200    0.0000 C   0  0
    7.6670    7.3340    0.0000 C   0  0
    4.3600    7.3340    0.0000 C   0  0
    4.2810    3.6200    0.0000 C   0  0
    8.1270    9.3510    0.0000 C   0  0
    3.8990    9.3510    0.0000 C   0  0
    4.2810    2.6200    0.0000 C   0  0
    8.6640    7.6330    0.0000 C   0  0
    3.3620    7.6330    0.0000 C   0  0
    8.8960    8.6480    0.0000 C   0  0
    3.1300    8.6490    0.0000 C   0  0
    3.4150    2.1200    0.0000 C   0  0
    3.4150    1.1200    0.0000 C   0  0
  2 26  1  0
  3 26  2  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6  9  2  0
  6 15  1  0
  7 10  2  0
  7 16  1  0
  8 13  1  0
  9 11  1  0
  9 18  1  0
 10 12  1  0
 10 19  1  0
 11 12  1  0
 13 14  1  0
 14 17  1  0
 15 21  2  0
 16 22  2  0
 17 20  1  0
 18 23  2  0
 19 24  2  0
 20 25  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
M  CHG  2   1  -1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04836

> <Synonyms>
Amineptine

> <Origin>
Drug

> <PreferredName>
Amineptine

> <Canonical_Smiles>
[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc3ccccc13

> <MMDid>
35808

> <Molecular_Formula>
C22H28ClNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.18085671

$$$$

  SciTegic01210910592D

 87 92  0  0  1  0            999 V2000
   14.7200   -4.0960    0.0000 O   0  0
   16.0410   -4.4280    0.0000 O   0  0
   11.1330   -4.4610    0.0000 O   0  0
   10.6420   -1.2370    0.0000 O   0  0
   12.5530    1.8200    0.0000 O   0  0
    3.9640    6.2060    0.0000 O   0  0
    9.5710    3.8470    0.0000 O   0  0
    2.8480   10.3750    0.0000 O   0  0
    4.6320    5.4620    0.0000 O   0  0
    6.3250    2.2780    0.0000 O   0  0
    8.6390    0.9960    0.0000 O   0  0
   15.1310    4.1340    0.0000 O   0  0
   14.4760   -5.8110    0.0000 N   0  0
   12.7400   -3.8140    0.0000 N   0  0
   17.1520   -5.7570    0.0000 N   0  0
   11.9940   -1.9590    0.0000 N   0  0
   11.2640    0.6640    0.0000 N   0  0
   12.6250   -8.1720    0.0000 N   0  0
    9.9280    2.1520    0.0000 N   0  0
    3.8160    8.8780    0.0000 N   0  0
    5.2530    7.3620    0.0000 N   0  0
    6.2780    4.9230    0.0000 N   0  0
    7.6140    3.4350    0.0000 N   0  0
   11.0180   -8.8180    0.0000 N   0  0
   12.3810   -9.8870    0.0000 N   0  0
    4.6780    1.2070    0.0000 N   0  0
    8.1620    8.0820    0.0000 N   0  0
    7.2130    9.3930    0.0000 N   0  0
   15.4460   -6.0550    0.0000 C   0  0
   15.5140   -7.0520    0.0000 C   0  0
   14.5860   -7.4250    0.0000 C   0  0
   13.9440   -6.6580    0.0000 C   0  0
   14.1030   -4.8830    0.0000 C   0  0
   13.1130   -4.7420    0.0000 C   0  0
   16.2130   -5.4130    0.0000 C   0  0
   12.4960   -5.5290    0.0000 C   0  0
   12.8690   -6.4570    0.0000 C   0  0
   11.3770   -2.7460    0.0000 C   0  0
   11.7500   -3.6740    0.0000 C   0  0
   10.3870   -2.6050    0.0000 C   0  0
    9.7700   -3.3920    0.0000 C   0  0
   17.9190   -5.1150    0.0000 C   0  0
   12.2520   -7.2440    0.0000 C   0  0
   11.9320   -0.0800    0.0000 C   0  0
   11.6210   -1.0310    0.0000 C   0  0
   12.7800    0.4480    0.0000 C   0  0
    8.7800   -3.2510    0.0000 C   0  0
   10.1430   -4.3200    0.0000 C   0  0
   13.6630   -0.0230    0.0000 C   0  0
   18.8580   -5.4590    0.0000 C   0  0
   13.6960   -1.0220    0.0000 C   0  0
   14.5120    0.5050    0.0000 C   0  0
   10.9060    2.3590    0.0000 C   0  0
   11.5740    1.6140    0.0000 C   0  0
   11.2170    3.3090    0.0000 C   0  0
    3.6070    7.9010    0.0000 C   0  0
   12.0080   -8.9590    0.0000 C   0  0
    2.6120    7.7980    0.0000 C   0  0
    5.9670    3.9730    0.0000 C   0  0
    5.9210    6.6180    0.0000 C   0  0
    2.2070    8.7120    0.0000 C   0  0
    8.2820    2.6900    0.0000 C   0  0
    4.9890    3.7670    0.0000 C   0  0
    4.2750    7.1560    0.0000 C   0  0
    9.2600    2.8970    0.0000 C   0  0
   12.1960    3.5150    0.0000 C   0  0
    2.9510    9.3800    0.0000 C   0  0
    6.8990    6.8240    0.0000 C   0  0
    5.6100    5.6680    0.0000 C   0  0
    6.6350    3.2290    0.0000 C   0  0
    4.6780    2.8160    0.0000 C   0  0
    3.7320    2.5110    0.0000 C   0  0
    7.9710    1.7400    0.0000 C   0  0
    7.2100    7.7750    0.0000 C   0  0
    5.2620    2.0110    0.0000 C   0  0
    3.7320    1.5110    0.0000 C   0  0
   12.5060    4.4660    0.0000 C   0  0
   12.8640    2.7710    0.0000 C   0  0
    2.8660    3.0110    0.0000 C   0  0
    2.8660    1.0110    0.0000 C   0  0
   13.4850    4.6720    0.0000 C   0  0
   13.8420    2.9770    0.0000 C   0  0
    6.6240    8.5850    0.0000 C   0  0
   14.1530    3.9280    0.0000 C   0  0
    2.0000    2.5110    0.0000 C   0  0
    2.0000    1.5110    0.0000 C   0  0
    8.1630    9.0820    0.0000 C   0  0
  1 33  2  0
  2 35  2  0
  3 39  2  0
  4 45  2  0
  5 54  2  0
  6 64  2  0
  7 65  2  0
  8 67  2  0
  9 69  2  0
 10 70  2  0
 11 73  1  0
 12 84  1  0
 13 29  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 39  1  0
 15 35  1  0
 15 42  1  0
 16 38  1  0
 16 45  1  0
 17 44  1  0
 17 54  1  0
 18 43  1  0
 18 57  2  0
 19 53  1  0
 19 65  1  0
 20 56  1  0
 20 67  1  0
 21 60  1  0
 21 64  1  0
 22 59  1  0
 22 69  1  0
 23 62  1  0
 23 70  1  0
 24 57  1  0
 25 57  1  0
 26 75  1  0
 26 76  1  0
 27 74  1  0
 27 87  1  0
 28 83  1  0
 28 87  2  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 34 36  1  0
 36 37  1  0
 37 43  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 47  1  0
 41 48  1  0
 42 50  1  0
 44 45  1  0
 44 46  1  0
 46 49  1  0
 49 51  1  0
 49 52  1  0
 53 54  1  0
 53 55  1  0
 55 66  1  0
 56 58  1  0
 56 64  1  0
 58 61  1  0
 59 63  1  0
 59 70  1  0
 60 68  1  0
 60 69  1  0
 61 67  1  0
 62 65  1  0
 62 73  1  0
 63 71  1  0
 66 77  2  0
 66 78  1  0
 68 74  1  0
 71 72  1  0
 71 75  2  0
 72 76  2  0
 72 79  1  0
 74 83  2  0
 76 80  1  0
 77 81  1  0
 78 82  2  0
 79 85  2  0
 80 86  2  0
 81 84  2  0
 82 84  1  0
 85 86  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00007

> <Synonyms>
Leuprolide

> <Origin>
Drug

> <PreferredName>
Leuprolide

> <Canonical_Smiles>
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6

> <MMDid>
35809

> <Molecular_Formula>
C59H84N16O12

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
16

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1208.645464

$$$$

  SciTegic01210910592D

 91 96  0  0  1  0            999 V2000
   15.5810   -3.1980    0.0000 O   0  0
   16.9360   -3.0580    0.0000 O   0  0
   12.3350   -4.7670    0.0000 O   0  0
   13.5780   -0.9650    0.0000 O   0  0
   10.6420   -1.5840    0.0000 O   0  0
   20.4350   -3.9300    0.0000 O   0  0
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M  END
> <Source>
DrugBank

> <Source_Id>
DB00014

> <Synonyms>
Goserelin

> <Origin>
Drug

> <PreferredName>
Goserelin

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc4cnc[nH]4)NC(=O)C5CCC(=O)N5)C(=O)NC(CCCN=C(N)N)C(=O)N6CCCC6C(=O)NNC(=O)N

> <MMDid>
35810

> <Molecular_Formula>
C59H84N18O14

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
18

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1268.641442

$$$$

  SciTegic01210910592D

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 99115  2  0
100104  1  0
101111  2  0
102112  2  0
103114  2  0
104118  1  0
104119  1  0
106117  2  0
107111  1  0
108112  1  0
110116  2  0
110120  1  0
114117  1  0
116122  1  0
120125  2  0
121124  1  0
122126  2  0
123127  1  0
124128  1  1
125126  1  0
129130  1  0
131132  1  0
131133  1  0
132134  1  0
132135  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00027

> <Synonyms>
Gramicidin D

> <Origin>
Drug

> <PreferredName>
Gramicidin D

> <Canonical_Smiles>
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]
c4ccccc34)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)NCCO

> <MMDid>
35811

> <Molecular_Formula>
C99H140N20O17

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
99

> <N_Count>
20

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1881.070535

$$$$

  SciTegic01210910592D

 74 77  0  0  1  0            999 V2000
    9.2970    0.0620    0.0000 S   0  0
   10.1630    0.5620    0.0000 S   0  0
    4.7310    0.8620    0.0000 O   0  0
    5.8320    0.0620    0.0000 O   0  0
    2.7090    3.8480    0.0000 O   0  0
    5.8320   -0.9380    0.0000 O   0  0
    6.6990   -4.4380    0.0000 O   0  0
    4.9660   -1.4380    0.0000 O   0  0
   10.1630   -5.4380    0.0000 O   0  0
    4.2840    7.0920    0.0000 O   0  0
   13.6270   -4.4380    0.0000 O   0  0
   12.7610   -0.9380    0.0000 O   0  0
    8.4310   -7.4380    0.0000 O   0  0
   17.0910   -4.4380    0.0000 O   0  0
    6.6990    1.5620    0.0000 N   0  0
    4.1950    2.5100    0.0000 N   0  0
    7.5650   -0.9380    0.0000 N   0  0
    3.8680    5.1350    0.0000 N   0  0
    7.5650   -2.9380    0.0000 N   0  0
    9.2970   -3.9380    0.0000 N   0  0
    6.7210    6.0620    0.0000 N   0  0
   11.8950   -4.4380    0.0000 N   0  0
   11.8950   -2.4380    0.0000 N   0  0
    4.1000   -2.9380    0.0000 N   0  0
    2.5900    7.4520    0.0000 N   0  0
    8.4150    5.7020    0.0000 N   0  0
    7.8800    7.3490    0.0000 N   0  0
    6.6990   -7.4380    0.0000 N   0  0
    5.8900    2.1500    0.0000 C   0  0
    6.1990    3.1010    0.0000 C   0  0
    7.1990    3.1010    0.0000 C   0  0
    7.5080    2.1500    0.0000 C   0  0
    4.9380    1.8410    0.0000 C   0  0
    6.6990    0.5620    0.0000 C   0  0
    7.5650    0.0620    0.0000 C   0  0
    4.4030    3.4880    0.0000 C   0  0
    8.4310    0.5620    0.0000 C   0  0
    5.3540    3.7970    0.0000 C   0  0
    3.6600    4.1570    0.0000 C   0  0
    5.5620    4.7750    0.0000 C   0  0
    6.6990   -1.4380    0.0000 C   0  0
    6.6990   -2.4380    0.0000 C   0  0
    6.5130    5.0840    0.0000 C   0  0
    5.8320   -2.9380    0.0000 C   0  0
    8.4310   -4.4380    0.0000 C   0  0
    7.5650   -3.9380    0.0000 C   0  0
    3.1250    5.8040    0.0000 C   0  0
    8.4310   -5.4380    0.0000 C   0  0
    4.9660   -2.4380    0.0000 C   0  0
   11.0290   -3.9380    0.0000 C   0  0
   11.0290    0.0620    0.0000 C   0  0
   10.1630   -4.4380    0.0000 C   0  0
    7.5650   -5.9380    0.0000 C   0  0
   11.0290   -2.9380    0.0000 C   0  0
   12.7610   -2.9380    0.0000 C   0  0
   11.0290   -0.9380    0.0000 C   0  0
    3.3330    6.7820    0.0000 C   0  0
   12.7610   -3.9380    0.0000 C   0  0
   13.6270   -2.4380    0.0000 C   0  0
   11.8950   -1.4380    0.0000 C   0  0
    7.6720    6.3710    0.0000 C   0  0
   10.2630   -2.2950    0.0000 C   0  0
    7.5650   -6.9380    0.0000 C   0  0
   14.4930   -2.9380    0.0000 C   0  0
    9.3230   -2.6370    0.0000 C   0  0
   10.4360   -1.3100    0.0000 C   0  0
   15.3590   -2.4380    0.0000 C   0  0
   14.4930   -3.9380    0.0000 C   0  0
    8.5570   -1.9940    0.0000 C   0  0
    9.6700   -0.6680    0.0000 C   0  0
    8.7310   -1.0100    0.0000 C   0  0
   16.2250   -2.9380    0.0000 C   0  0
   15.3590   -4.4380    0.0000 C   0  0
   16.2250   -3.9380    0.0000 C   0  0
  1  2  1  0
  1 37  1  0
  2 51  1  0
  3 33  2  0
  4 34  2  0
  5 39  2  0
  6 41  2  0
  7 46  2  0
  8 49  2  0
  9 52  2  0
 10 57  2  0
 11 58  2  0
 12 60  2  0
 13 63  2  0
 14 74  1  0
 15 29  1  0
 15 32  1  0
 15 34  1  0
 16 33  1  0
 16 36  1  0
 17 35  1  0
 17 41  1  0
 18 39  1  0
 18 47  1  0
 19 42  1  0
 19 46  1  0
 20 45  1  0
 20 52  1  0
 21 43  1  0
 21 61  2  0
 22 50  1  0
 22 58  1  0
 23 55  1  0
 23 60  1  0
 24 49  1  0
 25 57  1  0
 26 61  1  0
 27 61  1  0
 28 63  1  0
 29 30  1  0
 29 33  1  0
 30 31  1  0
 31 32  1  0
 34 35  1  0
 35 37  1  0
 36 38  1  0
 36 39  1  0
 38 40  1  0
 40 43  1  0
 41 42  1  0
 42 44  1  0
 44 49  1  0
 45 46  1  0
 45 48  1  0
 47 57  1  0
 48 53  1  0
 50 52  1  0
 50 54  1  0
 51 56  1  0
 53 63  1  0
 54 62  1  0
 55 58  1  0
 55 59  1  0
 56 60  1  0
 59 64  1  0
 62 65  2  0
 62 66  1  0
 64 67  2  0
 64 68  1  0
 65 69  1  0
 66 70  2  0
 67 72  1  0
 68 73  2  0
 69 71  2  0
 70 71  1  0
 72 74  2  0
 73 74  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00035

> <Synonyms>
Desmopressin

> <Origin>
Drug

> <PreferredName>
Desmopressin

> <Canonical_Smiles>
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(O)cc3)NC(=O)CCSSCC(NC(=O)C(CC(=O)N)NC1=O)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

> <MMDid>
35812

> <Molecular_Formula>
C46H64N14O12S2

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
14

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1068.426958

$$$$

  SciTegic01210910592D

106110  0  0  1  0            999 V2000
   10.8820  -16.8410    0.0000 Cl  0  0
   21.6270  -20.5330    0.0000 O   0  0
   22.6600  -20.9900    0.0000 O   0  0
   19.4770  -18.4670    0.0000 O   0  0
   17.3310  -20.5460    0.0000 O   0  0
    8.7350  -20.5750    0.0000 O   0  0
    6.5860  -18.5080    0.0000 O   0  0
   15.1760  -18.4810    0.0000 O   0  0
   25.6440  -21.2010    0.0000 O   0  0
   10.8820  -18.4960    0.0000 O   0  0
   13.0350  -20.5620    0.0000 O   0  0
   13.0330  -18.0780    0.0000 O   0  0
    7.3100  -20.5800    0.0000 O   0  0
   17.3430  -22.2060    0.0000 O   0  0
   18.7660  -18.0580    0.0000 O   0  0
   30.2370  -19.9910    0.0000 O   0  0
   29.5290  -18.7500    0.0000 O   0  0
   22.3420  -19.2880    0.0000 N   0  0
   20.1920  -19.7080    0.0000 N   0  0
   24.0650  -20.6900    0.0000 N   0  0
   18.0460  -19.3000    0.0000 N   0  0
   15.8960  -19.7210    0.0000 N   0  0
    7.3040  -19.7500    0.0000 N   0  0
    9.4500  -19.3290    0.0000 N   0  0
   13.7500  -19.3170    0.0000 N   0  0
   11.6000  -19.7380    0.0000 N   0  0
    5.8730  -20.5830    0.0000 N   0  0
   26.0870  -19.8330    0.0000 N   0  0
   22.3400  -16.8010    0.0000 N   0  0
   12.3250  -20.9760    0.0000 N   0  0
   18.0440  -16.8140    0.0000 N   0  0
   21.6190  -15.5610    0.0000 N   0  0
   23.0560  -15.5580    0.0000 N   0  0
   19.4820  -16.8100    0.0000 N   0  0
   23.1030  -19.6260    0.0000 C   0  0  2  0  0  0
   21.6250  -19.7040    0.0000 C   0  0
   20.9080  -19.2920    0.0000 C   0  0  2  0  0  0
   23.2760  -20.4370    0.0000 C   0  0
   22.4310  -18.4650    0.0000 C   0  0
   23.6570  -19.0090    0.0000 C   0  0
   23.2400  -18.2930    0.0000 C   0  0
   19.4790  -19.2960    0.0000 C   0  0
   20.9070  -18.4620    0.0000 C   0  0
   18.7620  -19.7120    0.0000 C   0  0  2  0  0  0
   24.6820  -20.1330    0.0000 C   0  0  1  0  0  0
   17.3290  -19.7170    0.0000 C   0  0
   16.6120  -19.3040    0.0000 C   0  0  1  0  0  0
    3.0070  -19.7540    0.0000 C   0  0
    8.0210  -19.3330    0.0000 C   0  0  1  0  0  0
    4.4400  -19.7600    0.0000 C   0  0
    3.0040  -20.5830    0.0000 C   0  0
    5.8710  -19.7540    0.0000 C   0  0  1  0  0  0
   18.7640  -20.5420    0.0000 C   0  0
   14.4620  -19.7290    0.0000 C   0  0  2  0  0  0
   10.1670  -19.7420    0.0000 C   0  0  1  0  0  0
   21.6240  -18.0480    0.0000 C   0  0
    8.7330  -19.7460    0.0000 C   0  0
    6.5880  -19.3380    0.0000 C   0  0
   15.1800  -19.3100    0.0000 C   0  0
   25.4710  -20.3900    0.0000 C   0  0
    3.7240  -19.3410    0.0000 C   0  0
   10.8830  -19.3250    0.0000 C   0  0
    5.1540  -19.3420    0.0000 C   0  0
   12.3170  -19.3210    0.0000 C   0  0  2  0  0  0
   13.0330  -19.7330    0.0000 C   0  0
    4.4370  -20.5890    0.0000 C   0  0
    3.7170  -20.9990    0.0000 C   0  0
    8.0190  -18.5040    0.0000 C   0  0
   14.4650  -20.5580    0.0000 C   0  0
   10.1680  -20.5710    0.0000 C   0  0
    2.2910  -19.3380    0.0000 C   0  0
   19.4840  -20.9530    0.0000 C   0  0
    8.7330  -18.0900    0.0000 C   0  0
    2.2910  -20.9960    0.0000 C   0  0
   24.5080  -19.3220    0.0000 C   0  0
   16.6110  -18.4750    0.0000 C   0  0
   15.1850  -20.9680    0.0000 C   0  0
   10.8880  -20.9820    0.0000 C   0  0
   21.6220  -17.2190    0.0000 C   0  0
    1.5710  -19.7540    0.0000 C   0  0
    1.5710  -20.5830    0.0000 C   0  0
   12.3150  -18.4920    0.0000 C   0  0
    9.4480  -18.5030    0.0000 C   0  0
    8.7260  -17.2630    0.0000 C   0  0
    6.5920  -20.9940    0.0000 C   0  0
   15.1860  -21.7960    0.0000 C   0  0
   15.9000  -20.5520    0.0000 C   0  0
   17.3280  -18.0610    0.0000 C   0  0
   11.6050  -20.5650    0.0000 C   0  0
   10.8890  -21.8080    0.0000 C   0  0
   10.1640  -17.2600    0.0000 C   0  0
   10.1660  -18.0890    0.0000 C   0  0
    9.4440  -16.8440    0.0000 C   0  0
   16.6230  -21.7910    0.0000 C   0  0
   19.4860  -21.7820    0.0000 C   0  0
   20.1970  -20.5380    0.0000 C   0  0
   15.9060  -22.2100    0.0000 C   0  0
   16.6200  -20.9620    0.0000 C   0  0
   11.6090  -22.2230    0.0000 C   0  0
   22.3380  -15.9720    0.0000 C   0  0
   17.3270  -17.2320    0.0000 C   0  0
   12.3260  -21.8050    0.0000 C   0  0
    6.5940  -21.8230    0.0000 C   0  0
   18.7640  -17.2290    0.0000 C   0  0
   29.5250  -19.5750    0.0000 C   0  0
   28.8080  -19.9840    0.0000 C   0  0
  1 91  1  0
  2 36  2  0
  3 38  2  0
  4 42  2  0
  5 46  2  0
  6 57  2  0
  7 58  2  0
  8 59  2  0
  9 60  2  0
 10 62  2  0
 11 65  2  0
 12 82  1  0
 13 85  2  0
 14 94  1  0
 15104  2  0
 16105  2  0
 17105  1  0
 18 35  1  0
 18 36  1  0
 18 39  1  0
 19 37  1  0
 19 42  1  0
 20 38  1  0
 20 45  1  0
 44 21  1  6
 21 46  1  0
 47 22  1  6
 22 59  1  0
 49 23  1  6
 23 58  1  0
 55 24  1  1
 24 57  1  0
 54 25  1  6
 25 65  1  0
 26 62  1  0
 64 26  1  1
 52 27  1  6
 27 85  1  0
 28 60  1  0
 29 79  1  0
 29100  1  0
 30 89  2  0
 30102  1  0
 31101  1  0
 31104  1  0
 32100  2  0
 33100  1  0
 34104  1  0
 35 38  1  1
 35 40  1  0
 36 37  1  0
 37 43  1  1
 39 41  1  0
 40 41  1  0
 42 44  1  0
 43 56  1  0
 44 53  1  0
 45 60  1  0
 45 75  1  6
 46 47  1  0
 47 76  1  0
 48 51  2  0
 48 61  1  0
 48 71  1  0
 49 57  1  0
 49 68  1  0
 50 61  2  0
 50 63  1  0
 50 66  1  0
 51 67  1  0
 51 74  1  0
 52 58  1  0
 52 63  1  0
 53 72  1  0
 54 59  1  0
 54 69  1  0
 55 62  1  0
 55 70  1  0
 56 79  1  0
 64 65  1  0
 64 82  1  0
 66 67  2  0
 68 73  1  0
 69 77  1  0
 70 78  1  0
 71 80  2  0
 72 95  1  0
 72 96  1  0
 73 83  2  0
 73 84  1  0
 74 81  2  0
 76 88  1  0
 77 86  2  0
 77 87  1  0
 78 89  1  0
 78 90  2  0
 80 81  1  0
 83 92  1  0
 84 93  2  0
 85103  1  0
 86 97  1  0
 87 98  2  0
 88101  1  0
 90 99  1  0
 91 92  2  0
 91 93  1  0
 94 97  2  0
 94 98  1  0
 99102  2  0
105106  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00050

> <Synonyms>
Cetrorelix

> <Origin>
Drug

> <PreferredName>
Cetrorelix

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@
H]6C(=O)N[C@H](C)C(=O)N.CC(=O)O

> <MMDid>
35813

> <Molecular_Formula>
C72H96ClN17O16

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
17

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1489.69095071

$$$$

  SciTegic01210910592D

 57 60  0  0  1  0            999 V2000
   10.6700    2.7010    0.0000 S   0  0
    9.8400    3.2590    0.0000 S   0  0
   10.4690   -4.1380    0.0000 O   0  0
   12.7520   -1.1970    0.0000 O   0  0
    6.7620   -4.4760    0.0000 O   0  0
   13.4250    0.6410    0.0000 O   0  0
    4.0630   -4.6780    0.0000 O   0  0
    3.9840   -1.9980    0.0000 O   0  0
    4.1820   -2.9500    0.0000 O   0  0
    3.8990    1.7240    0.0000 O   0  0
    6.5610    4.3260    0.0000 O   0  0
   10.7920   -2.6650    0.0000 N   0  0
   11.8970    0.0440    0.0000 N   0  0
    8.0580   -3.7080    0.0000 N   0  0
    7.0900   -5.9520    0.0000 N   0  0
    5.4310   -2.4210    0.0000 N   0  0
   12.9200    2.2980    0.0000 N   0  0
    6.0400    2.9120    0.0000 N   0  0
    4.5770    0.3780    0.0000 N   0  0
    3.2280    6.0340    0.0000 N   0  0
    4.2900    7.4020    0.0000 N   0  0
    2.5740    7.6380    0.0000 N   0  0
   11.4060   -1.8750    0.0000 C   0  0
   12.3400   -2.2150    0.0000 C   0  0
   12.3070   -3.2080    0.0000 C   0  0
   11.3530   -3.4860    0.0000 C   0  0
    9.9890   -3.2600    0.0000 C   0  0
    9.0540   -3.6160    0.0000 C   0  0
   11.7830   -0.9490    0.0000 C   0  0
    9.2800   -4.5910    0.0000 C   0  0
    8.5490   -5.2730    0.0000 C   0  0
   11.7380    1.0320    0.0000 C   0  0
    8.6720   -6.2600    0.0000 C   0  0
    7.0750   -3.5260    0.0000 C   0  0
    7.5730   -5.0840    0.0000 C   0  0
    6.1770   -3.0870    0.0000 C   0  0
    7.7650   -6.6820    0.0000 C   0  0
   11.3190    1.9400    0.0000 C   0  0
   12.6940    1.3230    0.0000 C   0  0
    9.4900   -6.8340    0.0000 C   0  0
    5.6190   -3.9160    0.0000 C   0  0
    7.6770   -7.6780    0.0000 C   0  0
    9.4020   -7.8300    0.0000 C   0  0
    8.4960   -8.2520    0.0000 C   0  0
    5.3250    2.2130    0.0000 C   0  0
    4.8920   -1.5780    0.0000 C   0  0
    4.5350    2.8260    0.0000 C   0  0
    4.6210   -3.8480    0.0000 C   0  0
    4.6710    3.8170    0.0000 C   0  0
    4.6000   -0.6220    0.0000 C   0  0
    4.8250    1.3470    0.0000 C   0  0
    3.8820    4.4300    0.0000 C   0  0
    8.8910    3.5720    0.0000 C   0  0
    7.8920    3.6180    0.0000 C   0  0
    6.9170    3.3920    0.0000 C   0  0
    4.0180    5.4200    0.0000 C   0  0
    3.3640    7.0240    0.0000 C   0  0
  1  2  1  0
  1 38  1  0
  2 53  1  0
  3 27  2  0
  4 29  2  0
  5 34  2  0
  6 39  2  0
  7 48  1  0
  8 46  2  0
  9 48  2  0
 10 51  2  0
 11 55  2  0
 12 23  1  0
 12 26  1  0
 12 27  1  0
 13 29  1  0
 13 32  1  0
 14 28  1  0
 14 34  1  0
 15 35  1  0
 15 37  1  0
 16 36  1  0
 16 46  1  0
 17 39  1  0
 18 45  1  0
 18 55  1  0
 19 50  1  0
 19 51  1  0
 20 56  1  0
 20 57  2  0
 21 57  1  0
 22 57  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 30  1  0
 30 31  1  0
 31 33  1  0
 31 35  2  0
 32 38  1  0
 32 39  1  0
 33 37  2  0
 33 40  1  0
 34 36  1  0
 36 41  1  0
 37 42  1  0
 40 43  2  0
 41 48  1  0
 42 44  2  0
 43 44  1  0
 45 47  1  0
 45 51  1  0
 46 50  1  0
 47 49  1  0
 49 52  1  0
 52 56  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00063

> <Synonyms>
Eptifibatide

> <Origin>
Drug

> <PreferredName>
Eptifibatide

> <Canonical_Smiles>
NC(=NCCCCC1NC(=O)CCSSCC(NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CC(=O)O)NC(=O)CNC1=O)C(=O)N)N

> <MMDid>
35814

> <Molecular_Formula>
C35H49N11O9S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
11

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
831.315616

$$$$

  SciTegic01210910592D

 72 74  0  0  1  0            999 V2000
    9.2970    0.0620    0.0000 S   0  0
   10.1630    0.5620    0.0000 S   0  0
    4.7310    0.8620    0.0000 O   0  0
    5.8320    0.0620    0.0000 O   0  0
    5.8320   -0.9380    0.0000 O   0  0
    2.7090    3.8480    0.0000 O   0  0
   10.1630   -5.4380    0.0000 O   0  0
    6.6990   -4.4380    0.0000 O   0  0
   13.6270   -4.4380    0.0000 O   0  0
    4.9660   -1.4380    0.0000 O   0  0
   12.7610   -0.9380    0.0000 O   0  0
    8.4310   -7.4380    0.0000 O   0  0
    4.2840    7.0920    0.0000 O   0  0
   17.0910   -4.4380    0.0000 O   0  0
    6.6990    1.5620    0.0000 N   0  0
    4.1950    2.5100    0.0000 N   0  0
    7.5650   -0.9380    0.0000 N   0  0
    7.5650   -2.9380    0.0000 N   0  0
   11.8950   -4.4380    0.0000 N   0  0
    9.2970   -3.9380    0.0000 N   0  0
    3.8680    5.1350    0.0000 N   0  0
   11.8950   -2.4380    0.0000 N   0  0
    6.7210    6.0620    0.0000 N   0  0
   10.1630   -1.4380    0.0000 N   0  0
    4.1000   -2.9380    0.0000 N   0  0
    6.6990   -7.4380    0.0000 N   0  0
    2.5900    7.4520    0.0000 N   0  0
    8.4150    5.7020    0.0000 N   0  0
    7.8800    7.3490    0.0000 N   0  0
    5.8900    2.1500    0.0000 C   0  0
    6.1990    3.1010    0.0000 C   0  0
    7.1990    3.1010    0.0000 C   0  0
    7.5080    2.1500    0.0000 C   0  0
    4.9380    1.8410    0.0000 C   0  0
    6.6990    0.5620    0.0000 C   0  0
    7.5650    0.0620    0.0000 C   0  0
    4.4030    3.4880    0.0000 C   0  0
    8.4310    0.5620    0.0000 C   0  0
    5.3540    3.7970    0.0000 C   0  0
    6.6990   -1.4380    0.0000 C   0  0
    3.6600    4.1570    0.0000 C   0  0
    5.5620    4.7750    0.0000 C   0  0
    6.6990   -2.4380    0.0000 C   0  0
   10.6870   -2.9980    0.0000 C   0  0
   11.0290   -3.9380    0.0000 C   0  0
    8.4310   -4.4380    0.0000 C   0  0
    9.7020   -2.8250    0.0000 C   0  0
    5.8320   -2.9380    0.0000 C   0  0
   10.1630   -4.4380    0.0000 C   0  0
    6.5130    5.0840    0.0000 C   0  0
    7.5650   -3.9380    0.0000 C   0  0
   11.3300   -2.2320    0.0000 C   0  0
    8.4310   -5.4380    0.0000 C   0  0
   12.7610   -2.9380    0.0000 C   0  0
   12.7610   -3.9380    0.0000 C   0  0
    9.3600   -1.8850    0.0000 C   0  0
    7.5650   -5.9380    0.0000 C   0  0
    3.1250    5.8040    0.0000 C   0  0
   13.6270   -2.4380    0.0000 C   0  0
   11.0290    0.0620    0.0000 C   0  0
   11.0290   -0.9380    0.0000 C   0  0
    4.9660   -2.4380    0.0000 C   0  0
   11.8950   -1.4380    0.0000 C   0  0
   14.4930   -2.9380    0.0000 C   0  0
    7.5650   -6.9380    0.0000 C   0  0
    3.3330    6.7820    0.0000 C   0  0
    7.6720    6.3710    0.0000 C   0  0
   15.3590   -2.4380    0.0000 C   0  0
   14.4930   -3.9380    0.0000 C   0  0
   16.2250   -2.9380    0.0000 C   0  0
   15.3590   -4.4380    0.0000 C   0  0
   16.2250   -3.9380    0.0000 C   0  0
  1  2  1  0
  1 38  1  0
  2 60  1  0
  3 34  2  0
  4 35  2  0
  5 40  2  0
  6 41  2  0
  7 49  2  0
  8 51  2  0
  9 55  2  0
 10 62  2  0
 11 63  2  0
 12 65  2  0
 13 66  2  0
 14 72  1  0
 15 30  1  0
 15 33  1  0
 15 35  1  0
 16 34  1  0
 16 37  1  0
 17 36  1  0
 17 40  1  0
 18 43  1  0
 18 51  1  0
 19 45  1  0
 19 55  1  0
 20 46  1  0
 20 49  1  0
 21 41  1  0
 21 58  1  0
 22 54  1  0
 22 63  1  0
 23 50  1  0
 23 67  2  0
 24 61  1  0
 25 62  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 67  1  0
 30 31  1  0
 30 34  1  0
 31 32  1  0
 32 33  1  0
 35 36  1  0
 36 38  1  0
 37 39  1  0
 37 41  1  0
 39 42  1  0
 40 43  1  0
 42 50  1  0
 43 48  1  0
 44 45  1  0
 44 47  1  0
 44 52  1  0
 45 49  1  0
 46 51  1  0
 46 53  1  0
 47 56  1  0
 48 62  1  0
 53 57  1  0
 54 55  1  0
 54 59  1  0
 57 65  1  0
 58 66  1  0
 59 64  1  0
 60 61  1  0
 61 63  1  0
 64 68  2  0
 64 69  1  0
 68 70  1  0
 69 71  2  0
 70 72  2  0
 71 72  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00067

> <Synonyms>
Vasopressin

> <Origin>
Drug

> <PreferredName>
Vasopressin

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

> <MMDid>
35815

> <Molecular_Formula>
C43H67N15O12S2

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
15

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1049.453507

$$$$

  SciTegic01210910592D

 85 85  0  0  1  0            999 V2000
    9.1240   -5.6280    0.0000 O   0  0
   10.7370   -4.9730    0.0000 O   0  0
   13.8720   -3.3560    0.0000 O   0  0
   15.6360   -0.3020    0.0000 O   0  0
    7.2260   -4.6380    0.0000 O   0  0
   15.4680    3.2220    0.0000 O   0  0
    6.6840    6.7380    0.0000 O   0  0
    4.4530   -2.4570    0.0000 O   0  0
    4.1310    4.3040    0.0000 O   0  0
   10.1480    7.4060    0.0000 O   0  0
    3.3000    0.8760    0.0000 O   0  0
   13.4220    6.0950    0.0000 O   0  0
   12.3960   -3.2510    0.0000 N   0  0
    9.5520   -4.0860    0.0000 N   0  0
   14.3370   -1.0110    0.0000 N   0  0
   14.7590    1.9230    0.0000 N   0  0
    6.7090   -3.2510    0.0000 N   0  0
    8.0710    6.2210    0.0000 N   0  0
    5.5770    4.6190    0.0000 N   0  0
    4.3460    1.9230    0.0000 N   0  0
    4.7680   -1.0110    0.0000 N   0  0
   13.5280    4.6190    0.0000 N   0  0
   11.0340    6.2210    0.0000 N   0  0
   11.5080   -3.7090    0.0000 C   0  0
   13.8370   -1.8770    0.0000 C   0  0
    8.5570   -3.9910    0.0000 C   0  0
   11.8790   -4.6380    0.0000 C   0  0
    8.3680   -4.9730    0.0000 C   0  0  1  0  0  0
   14.6520   -2.4570    0.0000 C   0  0
    7.7130   -5.7280    0.0000 C   0  0  1  0  0  0
   10.5480   -3.9910    0.0000 C   0  0
   13.1820   -2.6330    0.0000 C   0  0
   14.8070    0.9240    0.0000 C   0  0
   15.6470   -2.5520    0.0000 C   0  0
   14.6640   -0.0660    0.0000 C   0  0
   15.8060    0.8760    0.0000 C   0  0
    7.5980   -3.7090    0.0000 C   0  0
    8.0400   -6.6740    0.0000 C   0  0
   11.2610   -5.4240    0.0000 C   0  0
   12.8690   -4.7800    0.0000 C   0  0
   16.6940    1.3340    0.0000 C   0  0
   12.9370   -4.0920    0.0000 C   0  0
    9.5520   -5.0860    0.0000 C   0  0
    6.7310   -5.5390    0.0000 C   0  0
   15.2470   -1.4260    0.0000 C   0  0
   16.2270   -1.7380    0.0000 C   0  0
   16.0630   -3.4620    0.0000 C   0  0
    5.9230   -2.6330    0.0000 C   0  0
    6.3010    5.3090    0.0000 C   0  0
   14.5230    2.8940    0.0000 C   0  0
    9.0520    6.4100    0.0000 C   0  0
   16.7420    2.3330    0.0000 C   0  0
   17.5360    0.7940    0.0000 C   0  0
    4.5820    2.8940    0.0000 C   0  0
    7.3850   -7.4290    0.0000 C   0  0
   15.7490    2.0650    0.0000 C   0  0
    5.6830    6.0950    0.0000 C   0  0
    8.9580    7.4060    0.0000 C   0  0
   14.1080    3.8040    0.0000 C   0  0
    3.6370    3.2220    0.0000 C   0  0
    5.2330   -3.3560    0.0000 C   0  0
    7.1420    5.8500    0.0000 C   0  0
    9.3730    8.3160    0.0000 C   0  0
    5.2680   -1.8770    0.0000 C   0  0
    2.6550    3.0320    0.0000 C   0  0
    4.9970    3.8040    0.0000 C   0  0
   10.0520    6.4100    0.0000 C   0  0
    4.4410   -0.0660    0.0000 C   0  0
    6.0540    7.0230    0.0000 C   0  0
    4.6930    5.9530    0.0000 C   0  0
    4.2980    0.9240    0.0000 C   0  0
   11.9630    5.8500    0.0000 C   0  0
   14.9740    4.3040    0.0000 C   0  0
    7.7120   -8.3740    0.0000 C   0  0
    7.7890    7.1810    0.0000 C   0  0
    5.5140   -4.3160    0.0000 C   0  0
   10.3680    8.4100    0.0000 C   0  0
    8.7930    9.1300    0.0000 C   0  0
   12.8040    5.3090    0.0000 C   0  0
    2.3280    2.0870    0.0000 C   0  0
    2.0000    3.7880    0.0000 C   0  0
    3.3560    2.0650    0.0000 C   0  0
    3.8580   -1.4260    0.0000 C   0  0
   12.4210    6.7380    0.0000 C   0  0
    7.0570   -9.1300    0.0000 C   0  0
 28  1  1  6
  2 31  2  0
  3 32  2  0
  4 35  2  0
  5 37  2  0
  6 50  2  0
  7 62  2  0
  8 64  2  0
  9 66  2  0
 10 67  2  0
 11 71  2  0
 12 79  2  0
 13 24  1  0
 13 32  1  0
 13 42  1  0
 14 26  1  0
 14 31  1  0
 14 43  1  0
 15 25  1  0
 15 35  1  0
 15 45  1  0
 16 33  1  0
 16 50  1  0
 16 56  1  0
 17 37  1  0
 17 48  1  0
 18 51  1  0
 18 62  1  0
 18 75  1  0
 19 49  1  0
 19 66  1  0
 20 54  1  0
 20 71  1  0
 20 82  1  0
 21 64  1  0
 21 68  1  0
 21 83  1  0
 22 59  1  0
 22 79  1  0
 23 67  1  0
 23 72  1  0
 24 27  1  0
 24 31  1  0
 25 29  1  0
 25 32  1  0
 26 28  1  0
 26 37  1  0
 27 39  1  0
 27 40  1  0
 28 30  1  0
 29 34  1  0
 30 38  1  0
 30 44  1  1
 33 35  1  0
 33 36  1  0
 34 46  1  0
 34 47  1  0
 36 41  1  0
 38 55  1  0
 41 52  1  0
 41 53  1  0
 48 61  1  0
 48 64  1  0
 49 57  1  0
 49 62  1  0
 50 59  1  0
 51 58  1  0
 51 67  1  0
 54 60  1  0
 54 66  1  0
 55 74  2  0
 57 69  1  0
 57 70  1  0
 58 63  1  0
 59 73  1  0
 60 65  1  0
 61 76  1  0
 63 77  1  0
 63 78  1  0
 65 80  1  0
 65 81  1  0
 68 71  1  0
 72 79  1  0
 72 84  1  0
 74 85  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00091

> <Synonyms>
Cyclosporine

> <Origin>
Drug

> <PreferredName>
Cyclosporine

> <Canonical_Smiles>
CCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <MMDid>
35816

> <Molecular_Formula>
C62H111N11O12

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1201.841369

$$$$

  SciTegic01210910592D

 72 75  0  0  1  0            999 V2000
    9.2970    0.0620    0.0000 S   0  0
   10.1630    0.5620    0.0000 S   0  0
    4.7310    0.8620    0.0000 O   0  0
    5.8320    0.0620    0.0000 O   0  0
    2.7090    3.8480    0.0000 O   0  0
    5.8320   -0.9380    0.0000 O   0  0
    6.6990   -4.4380    0.0000 O   0  0
    4.9660   -1.4380    0.0000 O   0  0
   10.1630   -5.4380    0.0000 O   0  0
    4.2840    7.0920    0.0000 O   0  0
   13.6270   -4.4380    0.0000 O   0  0
   12.2370   -0.4980    0.0000 O   0  0
    8.4310   -7.4380    0.0000 O   0  0
    6.6990    1.5620    0.0000 N   0  0
    4.1950    2.5100    0.0000 N   0  0
    7.5650   -0.9380    0.0000 N   0  0
    3.8680    5.1350    0.0000 N   0  0
    7.5650   -2.9380    0.0000 N   0  0
    9.2970   -3.9380    0.0000 N   0  0
    7.6720    6.3710    0.0000 N   0  0
   11.8950   -4.4380    0.0000 N   0  0
   11.8950   -2.4380    0.0000 N   0  0
    4.1000   -2.9380    0.0000 N   0  0
   10.1630   -1.4380    0.0000 N   0  0
    2.5900    7.4520    0.0000 N   0  0
    6.6990   -7.4380    0.0000 N   0  0
    5.8900    2.1500    0.0000 C   0  0
    6.1990    3.1010    0.0000 C   0  0
    7.1990    3.1010    0.0000 C   0  0
    7.5080    2.1500    0.0000 C   0  0
    4.9380    1.8410    0.0000 C   0  0
    6.6990    0.5620    0.0000 C   0  0
    7.5650    0.0620    0.0000 C   0  0
    4.4030    3.4880    0.0000 C   0  0
    8.4310    0.5620    0.0000 C   0  0
    5.3540    3.7970    0.0000 C   0  0
    5.5620    4.7750    0.0000 C   0  0
    3.6600    4.1570    0.0000 C   0  0
    6.6990   -1.4380    0.0000 C   0  0
    6.6990   -2.4380    0.0000 C   0  0
    6.5130    5.0840    0.0000 C   0  0
    5.8320   -2.9380    0.0000 C   0  0
    6.7210    6.0620    0.0000 C   0  0
    8.4310   -4.4380    0.0000 C   0  0
    7.5650   -3.9380    0.0000 C   0  0
    3.1250    5.8040    0.0000 C   0  0
    8.4310   -5.4380    0.0000 C   0  0
   11.0290    0.0620    0.0000 C   0  0
    4.9660   -2.4380    0.0000 C   0  0
   11.0290   -3.9380    0.0000 C   0  0
   11.0290   -0.9380    0.0000 C   0  0
   10.1630   -4.4380    0.0000 C   0  0
   12.7610   -2.9380    0.0000 C   0  0
    7.5650   -5.9380    0.0000 C   0  0
   10.6870   -2.9980    0.0000 C   0  0
    3.3330    6.7820    0.0000 C   0  0
   12.7610   -3.9380    0.0000 C   0  0
   11.8950   -1.4380    0.0000 C   0  0
   13.6270   -2.4380    0.0000 C   0  0
   11.3300   -2.2320    0.0000 C   0  0
    7.5650   -6.9380    0.0000 C   0  0
   14.4930   -2.9380    0.0000 C   0  0
   12.3140   -2.4060    0.0000 C   0  0
   10.9870   -1.2930    0.0000 C   0  0
   15.3590   -2.4380    0.0000 C   0  0
   14.4930   -3.9380    0.0000 C   0  0
   12.9570   -1.6400    0.0000 C   0  0
   11.6300   -0.5270    0.0000 C   0  0
   12.6150   -0.7000    0.0000 C   0  0
   16.2250   -2.9380    0.0000 C   0  0
   15.3590   -4.4380    0.0000 C   0  0
   16.2250   -3.9380    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2 48  1  0
  3 31  2  0
  4 32  2  0
  5 38  2  0
  6 39  2  0
  7 45  2  0
  8 49  2  0
  9 52  2  0
 10 56  2  0
 11 57  2  0
 12 58  2  0
 13 61  2  0
 14 27  1  0
 14 30  1  0
 14 32  1  0
 15 31  1  0
 15 34  1  0
 16 33  1  0
 16 39  1  0
 17 38  1  0
 17 46  1  0
 18 40  1  0
 18 45  1  0
 19 44  1  0
 19 52  1  0
 20 43  1  0
 21 50  1  0
 21 57  1  0
 22 53  1  0
 22 58  1  0
 23 49  1  0
 24 51  1  0
 25 56  1  0
 26 61  1  0
 27 28  1  0
 27 31  1  0
 28 29  1  0
 29 30  1  0
 32 33  1  0
 33 35  1  0
 34 36  1  0
 34 38  1  0
 36 37  1  0
 37 41  1  0
 39 40  1  0
 40 42  1  0
 41 43  1  0
 42 49  1  0
 44 45  1  0
 44 47  1  0
 46 56  1  0
 47 54  1  0
 48 51  1  0
 50 52  1  0
 50 55  1  0
 51 58  1  0
 53 57  1  0
 53 59  1  0
 54 61  1  0
 55 60  1  0
 59 62  1  0
 60 63  2  0
 60 64  1  0
 62 65  2  0
 62 66  1  0
 63 67  1  0
 64 68  2  0
 65 70  1  0
 66 71  2  0
 67 69  2  0
 68 69  1  0
 70 72  2  0
 71 72  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00093

> <Synonyms>
Felypressin

> <Origin>
Drug

> <PreferredName>
Felypressin

> <Canonical_Smiles>
NCCCCC(NC(=O)C1CCCN1C(=O)C2CSSCC(N)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc4ccccc4)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N2)C(=O)NCC(=O)N

> <MMDid>
35817

> <Molecular_Formula>
C46H65N13O11S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
13

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1039.436794

$$$$

  SciTegic01210910592D

 67 69  0  0  1  0            999 V2000
    8.5990   -1.3890    0.0000 S   0  0
    9.4650   -1.8890    0.0000 S   0  0
    7.5910    1.4660    0.0000 O   0  0
    7.7330    0.1110    0.0000 O   0  0
    7.7100    5.0690    0.0000 O   0  0
    6.8670   -3.3890    0.0000 O   0  0
    8.5990   -3.3890    0.0000 O   0  0
    6.8670   -2.6570    0.0000 O   0  0
    6.0010   -5.8890    0.0000 O   0  0
   11.1970   -5.8890    0.0000 O   0  0
    3.4030   -4.3890    0.0000 O   0  0
   10.1970   -2.8890    0.0000 O   0  0
    4.1140    5.3270    0.0000 O   0  0
   16.3930   -2.8890    0.0000 O   0  0
    6.0010    0.1110    0.0000 N   0  0
    6.4320    2.7530    0.0000 N   0  0
    6.0010   -1.8890    0.0000 N   0  0
    6.0160    4.7090    0.0000 N   0  0
    5.1350   -4.3890    0.0000 N   0  0
   10.3310   -4.3890    0.0000 N   0  0
    7.7330   -4.8890    0.0000 N   0  0
   12.0630   -3.3890    0.0000 N   0  0
   12.0630   -1.3890    0.0000 N   0  0
    2.5370   -2.8890    0.0000 N   0  0
    4.6490    6.9740    0.0000 N   0  0
    5.8960    1.1050    0.0000 C   0  0
    4.9180    1.3130    0.0000 C   0  0
    4.4180    0.4470    0.0000 C   0  0
    5.0880   -0.2960    0.0000 C   0  0
    6.6400    1.7740    0.0000 C   0  0
    6.8670   -0.3890    0.0000 C   0  0
    6.8670   -1.3890    0.0000 C   0  0
    7.1750    3.4220    0.0000 C   0  0
    8.1260    3.1130    0.0000 C   0  0
    7.7330   -1.8890    0.0000 C   0  0
    8.8690    3.7820    0.0000 C   0  0
    6.9670    4.4000    0.0000 C   0  0
    6.0010   -2.8890    0.0000 C   0  0
    5.1350   -3.3890    0.0000 C   0  0
    9.4650   -5.8890    0.0000 C   0  0
    9.4650   -4.8890    0.0000 C   0  0
    9.8200    3.4730    0.0000 C   0  0
    8.6610    4.7600    0.0000 C   0  0
    6.8670   -4.3890    0.0000 C   0  0
    8.5990   -6.3890    0.0000 C   0  0
    4.2690   -2.8890    0.0000 C   0  0
    8.5990   -4.3890    0.0000 C   0  0
   10.3310   -6.3890    0.0000 C   0  0
    6.0010   -4.8890    0.0000 C   0  0
    6.3670   -3.5230    0.0000 C   0  0
   12.0630   -4.3890    0.0000 C   0  0
   11.1970   -4.8890    0.0000 C   0  0
    5.8080    5.6870    0.0000 C   0  0
    8.5990   -7.3890    0.0000 C   0  0
   12.9290   -4.8890    0.0000 C   0  0
   10.3310   -1.3890    0.0000 C   0  0
   11.1970   -1.8890    0.0000 C   0  0
    3.4030   -3.3890    0.0000 C   0  0
    5.7240   -4.2890    0.0000 C   0  0
   11.1970   -2.8890    0.0000 C   0  0
   13.7950   -4.3890    0.0000 C   0  0
    4.8570    5.9960    0.0000 C   0  0
   13.7950   -3.3890    0.0000 C   0  0
   14.6610   -4.8890    0.0000 C   0  0
   14.6610   -2.8890    0.0000 C   0  0
   15.5270   -4.3890    0.0000 C   0  0
   15.5270   -3.3890    0.0000 C   0  0
  1  2  1  0
  1 35  1  0
  2 56  1  0
  3 30  2  0
  4 31  2  0
  5 37  2  0
  6 38  2  0
  7 47  2  0
  8 50  1  0
  9 49  2  0
 10 52  2  0
 11 58  2  0
 12 60  2  0
 13 62  2  0
 14 67  1  0
 15 26  1  0
 15 29  1  0
 15 31  1  0
 16 30  1  0
 16 33  1  0
 17 32  1  0
 17 38  1  0
 18 37  1  0
 18 53  1  0
 19 39  1  0
 19 49  1  0
 20 41  1  0
 20 52  1  0
 21 44  1  0
 21 47  1  0
 22 51  1  0
 22 60  1  0
 23 57  1  0
 24 58  1  0
 25 62  1  0
 26 27  1  0
 26 30  1  0
 27 28  1  0
 28 29  1  0
 31 32  1  0
 32 35  1  0
 33 34  1  0
 33 37  1  0
 34 36  1  0
 36 42  1  0
 36 43  1  0
 38 39  1  0
 39 46  1  0
 40 41  1  0
 40 45  1  0
 40 48  1  0
 41 47  1  0
 44 49  1  0
 44 50  1  0
 45 54  1  0
 46 58  1  0
 50 59  1  0
 51 52  1  0
 51 55  1  0
 53 62  1  0
 55 61  1  0
 56 57  1  0
 57 60  1  0
 61 63  2  0
 61 64  1  0
 63 65  1  0
 64 66  2  0
 65 67  2  0
 66 67  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00094

> <Synonyms>
Urofollitropin

> <Origin>
Drug

> <PreferredName>
Urofollitropin

> <Canonical_Smiles>
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(NC1=O)C(C)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N

> <MMDid>
35818

> <Molecular_Formula>
C42H65N11O12S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.425561

$$$$

  SciTegic01210910592D

101106  0  0  1  0            999 V2000
   25.5370  -18.8200    0.0000 C   0  0
   24.3520  -20.9800    0.0000 C   0  0
   25.5370  -21.6770    0.0000 C   0  0
   26.7910  -20.9800    0.0000 C   0  0
   26.7910  -19.5170    0.0000 N   0  0
   11.3210  -18.8200    0.0000 C   0  0
   11.3210  -17.4260    0.0000 C   0  0
   10.1360  -16.7290    0.0000 C   0  0
    8.8820  -17.4260    0.0000 C   0  0
    8.8820  -18.8200    0.0000 C   0  0
   10.1360  -19.5170    0.0000 C   0  0
   12.5060  -19.5170    0.0000 C   0  0
   13.7600  -18.8200    0.0000 C   0  0
   13.7600  -17.4260    0.0000 C   0  0
   12.5060  -16.7290    0.0000 C   0  0
   14.7360  -16.7290    0.0000 C   0  0
   15.9900  -17.4260    0.0000 C   0  0  2  0  0  0
   18.3590  -17.4260    0.0000 N   0  0
   17.1750  -16.7290    0.0000 C   0  0
   17.1750  -15.3360    0.0000 O   0  0
   19.5440  -16.7290    0.0000 C   0  0  1  0  0  0
   20.7980  -17.4260    0.0000 C   0  0
   21.9830  -16.7290    0.0000 N   0  0
   23.1680  -17.4260    0.0000 C   0  0  1  0  0  0
   24.4220  -16.7290    0.0000 C   0  0
   25.6070  -17.4260    0.0000 N   0  0
   26.7220  -16.7290    0.0000 C   0  0  2  0  0  0
   27.9760  -17.4260    0.0000 C   0  0
   29.1610  -16.7290    0.0000 N   0  0
   30.3450  -17.4260    0.0000 C   0  0  2  0  0  0
   31.6000  -16.7290    0.0000 C   0  0
   19.5440  -15.3360    0.0000 C   0  0
   20.7980  -18.8200    0.0000 O   0  0
   23.1680  -18.8200    0.0000 C   0  0
   26.7220  -15.3360    0.0000 C   0  0
   24.4220  -15.3360    0.0000 O   0  0
   27.9760  -18.8200    0.0000 O   0  0
   29.1610  -15.3360    0.0000 C   0  0
   31.6000  -15.3360    0.0000 O   0  0
   32.7840  -17.4260    0.0000 N   0  0
   36.4080  -16.7290    0.0000 N   0  0
   33.9690  -16.7290    0.0000 C   0  0  1  0  0  0
   35.1540  -17.4260    0.0000 C   0  0
   36.4080  -15.3360    0.0000 N   0  0
   35.1540  -14.6390    0.0000 C   0  0
   33.9690  -15.3360    0.0000 C   0  0
   35.1540  -13.2450    0.0000 O   0  0
   35.1540  -18.8200    0.0000 O   0  0
   37.6620  -17.4260    0.0000 C   0  0  2  0  0  0
   38.8470  -16.7290    0.0000 C   0  0
   40.0320  -17.4260    0.0000 N   0  0
   41.2860  -16.7290    0.0000 C   0  0  2  0  0  0
   42.4710  -17.4260    0.0000 C   0  0
   37.7320  -18.8200    0.0000 C   0  0
   38.8470  -15.3360    0.0000 O   0  0
   30.3450  -18.8200    0.0000 C   0  0
   41.2860  -14.7080    0.0000 C   0  0
   42.4710  -18.8200    0.0000 O   0  0
   42.4710  -14.0120    0.0000 C   0  0
   43.7250  -14.7080    0.0000 C   0  0
   44.9100  -14.0120    0.0000 C   0  0
   44.9100  -12.6180    0.0000 N   0  0
   44.9100  -11.2240    0.0000 C   0  0
   46.0940  -10.5270    0.0000 C   0  0
   43.7250  -10.5270    0.0000 C   0  0
   15.9900  -18.8200    0.0000 N   0  0
   17.1750  -19.5170    0.0000 C   0  0
   18.3590  -18.8200    0.0000 C   0  0
   17.1750  -20.9100    0.0000 O   0  0
   44.8400  -17.4260    0.0000 C   0  0  1  0  0  0
   45.5370  -15.2660    0.0000 C   0  0
   44.1430  -15.2660    0.0000 C   0  0
   43.7250  -16.5900    0.0000 N   0  0
   45.9550  -16.5900    0.0000 C   0  0
   44.8400  -18.7500    0.0000 C   0  0
   43.8640  -19.7260    0.0000 O   0  0
   20.7290  -14.6390    0.0000 C   0  0
   21.9830  -15.2660    0.0000 C   0  0
   23.1680  -14.4990    0.0000 C   0  0
   23.1680  -13.1750    0.0000 C   0  0
   21.9140  -12.4780    0.0000 C   0  0
   20.7290  -13.2450    0.0000 C   0  0
   24.3530  -12.4090    0.0000 Cl  0  0
   24.3520  -19.5170    0.0000 C   0  0
   27.9060  -14.6390    0.0000 O   0  0
   31.5300  -19.5170    0.0000 C   0  0
   32.7840  -18.8200    0.0000 C   0  0
   31.4680  -20.9160    0.0000 C   0  0
   32.7360  -21.6290    0.0000 C   0  0
   33.9400  -20.9660    0.0000 C   0  0
   33.9820  -19.5320    0.0000 C   0  0
   35.1330  -21.6880    0.0000 O   0  0
   38.9720  -19.4560    0.0000 C   0  0
   40.1430  -18.6990    0.0000 C   0  0
   38.9720  -20.8490    0.0000 C   0  0
   45.5710  -21.4330    0.0000 C   0  0
   46.5470  -20.4570    0.0000 C   0  0  1  0  0  0
   46.1860  -19.1110    0.0000 N   0  0
   48.2540  -22.1640    0.0000 N   0  0
   47.8930  -20.8180    0.0000 C   0  0
   48.8790  -19.8320    0.0000 O   0  0
  1  5  2  0
  1 84  1  0
  2  3  1  0
  2 84  2  0
  3  4  2  0
  4  5  1  0
  6  7  1  0
  6 11  1  0
  6 12  2  0
  7  8  1  0
  7 15  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 17 16  1  6
 17 19  1  0
 17 66  1  0
 18 19  1  0
 18 21  1  0
 19 20  2  0
 21 22  1  0
 21 32  1  6
 22 23  1  0
 22 33  2  0
 23 24  1  0
 24 25  1  0
 24 34  1  1
 25 26  1  0
 25 36  2  0
 27 26  1  1
 27 28  1  0
 27 35  1  0
 28 29  1  0
 28 37  2  0
 29 30  1  0
 29 38  1  0
 30 31  1  0
 30 56  1  6
 31 39  2  0
 31 40  1  0
 32 77  1  0
 34 84  1  0
 35 85  1  0
 42 40  1  6
 41 43  1  0
 41 49  1  0
 42 43  1  0
 42 46  1  0
 43 48  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 49 50  1  0
 49 54  1  6
 50 51  1  0
 50 55  2  0
 52 51  1  1
 52 53  1  0
 52 57  1  0
 53 58  2  0
 53 73  1  0
 54 93  1  0
 56 86  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 70 73  1  0
 70 74  1  0
 70 75  1  1
 71 72  1  0
 71 74  1  0
 72 73  1  0
 75 76  2  0
 75 98  1  0
 77 78  1  0
 77 82  2  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 80 83  1  0
 81 82  1  0
 86 87  1  0
 86 88  2  0
 87 91  2  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 90 92  1  0
 93 94  1  0
 93 95  1  0
 97 96  1  1
 97 98  1  0
 97100  1  0
 99100  1  0
100101  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00106

> <Synonyms>
Abarelix

> <Origin>
Drug

> <PreferredName>
Abarelix

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC(=O)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N6CCC[C@
H]6C(=O)N[C@H](C)C(=O)N

> <MMDid>
35819

> <Molecular_Formula>
C72H95ClN14O14

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1414.68407371

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    4.1350    3.7500    0.0000 F   0  0
    6.1350    3.7500    0.0000 F   0  0
    5.1350    4.7500    0.0000 F   0  0
    7.7330   -3.7500    0.0000 O   0  0
    4.2690   -1.7500    0.0000 O   0  0
    4.2690   -0.7500    0.0000 N   0  0
    2.5370   -3.7500    0.0000 N   0  0
    6.0010   -1.7500    0.0000 C   0  0
    6.0010   -0.7500    0.0000 C   0  0
    6.8670   -2.2500    0.0000 C   0  0
    5.1350   -0.2500    0.0000 C   0  0
    5.1350    0.7500    0.0000 C   0  0
    6.8670   -3.2500    0.0000 C   0  0
    4.2690    1.2500    0.0000 C   0  0
    6.0010    1.2500    0.0000 C   0  0
    5.1350    2.7500    0.0000 C   0  0
    4.2690    2.2500    0.0000 C   0  0
    6.0010    2.2500    0.0000 C   0  0
    5.1350    3.7500    0.0000 C   0  0
    3.4030   -2.2500    0.0000 C   0  0
    7.7330   -4.7500    0.0000 C   0  0
    3.4030   -3.2500    0.0000 C   0  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
  4 13  1  0
  4 21  1  0
  5  6  1  0
  5 20  1  0
  6 11  2  3
  7 22  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 13  1  0
 11 12  1  0
 12 14  2  0
 12 15  1  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00176

> <Synonyms>
Fluvoxamine

> <Origin>
Drug

> <PreferredName>
Fluvoxamine

> <Canonical_Smiles>
COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F

> <MMDid>
35820

> <Molecular_Formula>
C15H21F3N2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.1555126

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    2.5370    1.4800    0.0000 O   0  0
    6.0010   -0.5200    0.0000 O   0  0
    3.4030   -0.0200    0.0000 O   0  0
    5.1350    0.9800    0.0000 N   0  0
    9.5220    1.5680    0.0000 N   0  0
   11.1400    1.5680    0.0000 N   0  0
    9.8310    2.5190    0.0000 N   0  0
   10.8310    2.5190    0.0000 N   0  0
    4.2690    1.4800    0.0000 C   0  0  1  0  0  0
    4.2690    2.4800    0.0000 C   0  0
    6.0010    1.4800    0.0000 C   0  0
    5.1350   -0.0200    0.0000 C   0  0
    3.4030    2.9800    0.0000 C   0  0
    5.1350    2.9800    0.0000 C   0  0
    4.2690   -0.5200    0.0000 C   0  0
    3.4030    0.9800    0.0000 C   0  0
    6.8670    0.9800    0.0000 C   0  0
    4.2690   -1.5200    0.0000 C   0  0
    3.4030   -2.0200    0.0000 C   0  0
    7.7330    1.4800    0.0000 C   0  0
    6.8670   -0.0200    0.0000 C   0  0
    8.5990   -0.0200    0.0000 C   0  0
    8.5990    0.9800    0.0000 C   0  0
    7.7330   -0.5200    0.0000 C   0  0
    3.4030   -3.0200    0.0000 C   0  0
    9.4650   -0.5200    0.0000 C   0  0
   10.3310   -0.0200    0.0000 C   0  0
    9.4650   -1.5200    0.0000 C   0  0
   11.1970   -0.5200    0.0000 C   0  0
   10.3310   -2.0200    0.0000 C   0  0
   10.3310    0.9800    0.0000 C   0  0
   11.1970   -1.5200    0.0000 C   0  0
  1 16  1  0
  2 12  2  0
  3 16  2  0
  4  9  1  0
  4 11  1  0
  4 12  1  0
  5  7  1  0
  5 31  2  0
  6  8  2  0
  6 31  1  0
  7  8  1  0
  9 10  1  0
  9 16  1  6
 10 13  1  0
 10 14  1  0
 11 17  1  0
 12 15  1  0
 15 18  1  0
 17 20  1  0
 17 21  2  0
 18 19  1  0
 19 25  1  0
 20 23  2  0
 21 24  1  0
 22 23  1  0
 22 24  2  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 27 31  1  0
 28 30  2  0
 29 32  2  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00177

> <Synonyms>
Valsartan

> <Origin>
Drug

> <PreferredName>
Valsartan

> <Canonical_Smiles>
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O

> <MMDid>
35821

> <Molecular_Formula>
C24H29N5O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.22704

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    3.4210   -1.3920    0.0000 O   0  0
    2.6200   -4.2260    0.0000 O   0  0
    2.6200   -2.4940    0.0000 O   0  0
    5.7880    2.5320    0.0000 O   0  0
    4.1410    1.9960    0.0000 O   0  0
    4.7080   -2.5510    0.0000 N   0  0
    4.7590    0.0940    0.0000 N   0  0
    5.6590   -3.8600    0.0000 C   0  0  2  0  0  0
    5.6590   -2.8600    0.0000 C   0  0  2  0  0  0
    4.7080   -4.1690    0.0000 C   0  0
    6.6050   -4.1650    0.0000 C   0  0
    6.6050   -2.5550    0.0000 C   0  0
    4.1200   -3.3600    0.0000 C   0  0  1  0  0  0
    7.1890   -3.3600    0.0000 C   0  0
    4.3990   -1.6000    0.0000 C   0  0
    3.1200   -3.3600    0.0000 C   0  0
    5.0680   -0.8570    0.0000 C   0  0  2  0  0  0
    6.0460   -1.0650    0.0000 C   0  0
    5.4280    0.8380    0.0000 C   0  0  1  0  0  0
    6.4060    0.6300    0.0000 C   0  0
    5.1190    1.7890    0.0000 C   0  0
    7.0750    1.3730    0.0000 C   0  0
    8.0530    1.1650    0.0000 C   0  0
    8.3620    0.2140    0.0000 C   0  0
    8.7230    1.9080    0.0000 C   0  0
    5.4790    3.4830    0.0000 C   0  0
    9.3410    0.0060    0.0000 C   0  0
    9.7010    1.7000    0.0000 C   0  0
    6.1480    4.2260    0.0000 C   0  0
   10.0100    0.7490    0.0000 C   0  0
  1 15  2  0
  2 16  1  0
  3 16  2  0
  4 21  1  0
  4 26  1  0
  5 21  2  0
  6  9  1  0
  6 13  1  0
  6 15  1  0
  7 17  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  1
  9 12  1  1
 10 13  1  0
 11 14  1  0
 12 14  1  0
 13 16  1  1
 15 17  1  0
 17 18  1  1
 19 20  1  6
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 25 28  2  0
 26 29  1  0
 27 30  2  0
 28 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00178

> <Synonyms>
Ramipril

> <Origin>
Drug

> <PreferredName>
Ramipril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O

> <MMDid>
35822

> <Molecular_Formula>
C23H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.231123

$$$$

  SciTegic01210910592D

 54 56  0  0  1  0            999 V2000
    8.3320    0.5380    0.0000 S   0  0
    7.4000   -2.3140    0.0000 O   0  0
    4.4180   -0.2870    0.0000 O   0  0
    4.6820    3.3090    0.0000 O   0  0
    8.0680   -3.0580    0.0000 O   0  0
    2.4140    1.9460    0.0000 O   0  0
    7.9280    4.8780    0.0000 O   0  0
    3.7030    3.1030    0.0000 O   0  0
   11.7170   -5.8290    0.0000 O   0  0
   11.3600   -4.1340    0.0000 O   0  0
    5.7530   -1.7750    0.0000 N   0  0
    6.7780   -4.2140    0.0000 N   0  0
    5.7070    0.8700    0.0000 N   0  0
    4.8210   -6.2360    0.0000 N   0  0
    6.3280    2.7710    0.0000 N   0  0
   10.0710   -5.2910    0.0000 N   0  0
    8.2850    3.1830    0.0000 N   0  0
    6.1100   -3.4700    0.0000 C   0  0  1  0  0  0
    5.1320   -3.6760    0.0000 C   0  0
    6.0640   -0.8250    0.0000 C   0  0  1  0  0  0
    4.8210   -4.6270    0.0000 C   0  0
    6.4210   -2.5200    0.0000 C   0  0
    7.0420   -0.6190    0.0000 C   0  0
    3.8750   -4.9320    0.0000 C   0  0
    5.3960   -0.0810    0.0000 C   0  0
    5.0390    1.6140    0.0000 C   0  0  1  0  0  0
    3.8750   -5.9320    0.0000 C   0  0
    5.4050   -5.4320    0.0000 C   0  0
    7.3530    0.3320    0.0000 C   0  0
    4.0600    1.4080    0.0000 C   0  0
    3.0090   -4.4320    0.0000 C   0  0
    5.3500    2.5650    0.0000 C   0  0
    6.6390    3.7220    0.0000 C   0  0  1  0  0  0
    7.7570   -4.0080    0.0000 C   0  0
    3.0090   -6.4320    0.0000 C   0  0
    8.4250   -4.7530    0.0000 C   0  0
    5.9710    4.4660    0.0000 C   0  0
    2.1430   -4.9320    0.0000 C   0  0
    2.1430   -5.9320    0.0000 C   0  0
    9.4030   -4.5460    0.0000 C   0  0
    6.2820    5.4160    0.0000 C   0  0
    3.3930    2.1520    0.0000 C   0  0
    7.6170    3.9280    0.0000 C   0  0
    5.6140    6.1610    0.0000 C   0  0
    7.2600    5.6220    0.0000 C   0  0
    8.6420    1.4890    0.0000 C   0  0
    5.9240    7.1110    0.0000 C   0  0
    7.5710    6.5730    0.0000 C   0  0
   13.3640   -6.3670    0.0000 C   0  0
   11.0500   -5.0840    0.0000 C   0  0
    6.9030    7.3170    0.0000 C   0  0
   12.6960   -5.6220    0.0000 C   0  0
   14.3420   -6.1610    0.0000 C   0  0
   13.0530   -7.3170    0.0000 C   0  0
  1 29  1  0
  1 46  1  0
  2 22  2  0
  3 25  2  0
  4 32  2  0
  5 34  2  0
  6 42  1  0
  7 43  2  0
  8 42  2  0
  9 50  1  0
  9 52  1  0
 10 50  2  0
 20 11  1  6
 11 22  1  0
 18 12  1  1
 12 34  1  0
 13 25  1  0
 26 13  1  1
 14 27  1  0
 14 28  1  0
 15 32  1  0
 15 33  1  0
 16 40  1  0
 16 50  1  0
 17 43  1  0
 18 19  1  0
 18 22  1  0
 19 21  1  0
 20 23  1  0
 20 25  1  0
 21 24  1  0
 21 28  2  0
 23 29  1  0
 24 27  2  0
 24 31  1  0
 26 30  1  0
 26 32  1  0
 27 35  1  0
 30 42  1  0
 31 38  2  0
 33 37  1  1
 33 43  1  0
 34 36  1  0
 35 39  2  0
 36 40  1  0
 37 41  1  0
 38 39  1  0
 41 44  2  0
 41 45  1  0
 44 47  1  0
 45 48  2  0
 47 51  2  0
 48 51  1  0
 49 52  1  0
 49 53  1  0
 49 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00183

> <Synonyms>
Pentagastrin

> <Origin>
Drug

> <PreferredName>
Pentagastrin

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N

> <MMDid>
35823

> <Molecular_Formula>
C37H49N7O9S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.331249

$$$$

  SciTegic01210910592D

 13 15  0  0  1  0            999 V2000
    2.0520   -1.7400    0.0000 S   0  0
    3.5630   -1.1600    0.0000 O   0  0
    4.9240    1.5830    0.0000 N   0  0
    2.9340   -0.3830    0.0000 C   0  0  2  0  0  0
    4.6660    0.6170    0.0000 C   0  0
    2.4340    0.4830    0.0000 C   0  0
    6.4980   -0.1410    0.0000 C   0  0
    3.6880    2.4320    0.0000 C   0  0
    6.7560    0.8240    0.0000 C   0  0
    4.5540    2.9320    0.0000 C   0  0
    2.0000   -0.7410    0.0000 C   0  0
    3.0180   -1.9980    0.0000 C   0  0  1  0  0  0
    3.3770   -2.9320    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  2  4  1  0
  2 12  1  0
  3  6  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4  6  1  1
  4 11  1  6
  5  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
 12 13  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00185

> <Synonyms>
Cevimeline

> <Origin>
Drug

> <PreferredName>
Cevimeline

> <Canonical_Smiles>
C[C@@H]1O[C@@]2(CS1)CN3CCC2CC3

> <MMDid>
35824

> <Molecular_Formula>
C10H17NOS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.103085

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    3.0870   -2.8830    0.0000 Cl  0  0
    4.3730   -1.7990    0.0000 Cl  0  0
    4.7040    2.8360    0.0000 O   0  0
    2.8370    2.8360    0.0000 O   0  0
    2.6470    1.1540    0.0000 N   0  0
    4.8940    1.1540    0.0000 N   0  0
    3.7700   -0.2550    0.0000 C   0  0
    4.6720    0.1790    0.0000 C   0  0
    2.8700    0.1790    0.0000 C   0  0
    5.4530   -0.4450    0.0000 C   0  0
    4.2700    1.9360    0.0000 C   0  0
    3.8640   -1.2920    0.0000 C   0  0
    3.2700    1.9360    0.0000 C   0  0
    2.0000   -0.3950    0.0000 C   0  0
    3.0080   -1.8860    0.0000 C   0  0
    2.0700   -1.4340    0.0000 C   0  0
    5.3040   -1.4340    0.0000 C   0  0
    6.3840   -0.0790    0.0000 C   0  0
    6.0860   -2.0570    0.0000 C   0  0
    7.1660   -0.7030    0.0000 C   0  0
    7.0170   -1.6920    0.0000 C   0  0
  1 15  1  0
  2 17  1  0
  3 11  1  0
  4 13  2  0
  5  9  1  0
  5 13  1  0
  6  8  2  0
  6 11  1  0
  7  8  1  0
  7  9  2  0
  7 12  1  0
  8 10  1  0
  9 14  1  0
 10 17  2  0
 10 18  1  0
 11 13  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00186

> <Synonyms>
Lorazepam

> <Origin>
Drug

> <PreferredName>
Lorazepam

> <Canonical_Smiles>
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O

> <MMDid>
35825

> <Molecular_Formula>
C15H10Cl2N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.01193342

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
    4.5980   -0.5600    0.0000 O   0  0
    5.4640    2.9400    0.0000 O   0  0
    3.7320    2.9400    0.0000 O   0  0
    8.0620   -1.5600    0.0000 O   0  0
    5.4640    0.9400    0.0000 N   0  0
    7.1960   -0.0600    0.0000 N   0  0
    9.7940   -0.5600    0.0000 N   0  0
    9.7940    1.4400    0.0000 N   0  0
    3.7320    0.9400    0.0000 C   0  0
    2.8660    1.4400    0.0000 C   0  0
    4.5980    1.4400    0.0000 C   0  0  2  0  0  0
    6.3300   -0.5600    0.0000 C   0  0  1  0  0  0
    5.4640   -0.0600    0.0000 C   0  0
    6.3300   -1.5600    0.0000 C   0  0
    2.0000    0.9400    0.0000 C   0  0
    2.8660    2.4400    0.0000 C   0  0
    5.4640   -2.0600    0.0000 C   0  0
    5.4640   -3.0600    0.0000 C   0  0
    4.5980   -1.5600    0.0000 C   0  0
    8.0620   -0.5600    0.0000 C   0  0
    4.5980   -3.5600    0.0000 C   0  0
    3.7320   -2.0600    0.0000 C   0  0
    3.7320   -3.0600    0.0000 C   0  0
    8.9280   -0.0600    0.0000 C   0  0
    8.9280    0.9400    0.0000 C   0  0
   10.6600   -0.0600    0.0000 C   0  0
   10.6600    0.9400    0.0000 C   0  0
    4.5980    2.4400    0.0000 B   0  0
  1 13  2  0
  2 28  1  0
  3 28  1  0
  4 20  2  0
 11  5  1  6
  5 13  1  0
 12  6  1  6
  6 20  1  0
  7 24  2  0
  7 26  1  0
  8 25  2  0
  8 27  1  0
  9 10  1  0
  9 11  1  0
 10 15  1  0
 10 16  1  0
 11 28  1  0
 12 13  1  0
 12 14  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 18 21  1  0
 19 22  2  0
 20 24  1  0
 21 23  2  0
 22 23  1  0
 24 25  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00188

> <Synonyms>
Bortezomib

> <Origin>
Drug

> <PreferredName>
Bortezomib

> <Canonical_Smiles>
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

> <MMDid>
35826

> <Molecular_Formula>
C19H25BN4O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
19

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.200518

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    3.6350    2.4050    0.0000 O   0  0
    5.1350    3.2710    0.0000 O   0  0
    2.5370   -1.9610    0.0000 O   0  0
    4.2690   -2.9610    0.0000 O   0  0
    6.0010    2.0390    0.0000 N   0  0
    6.8670    1.5390    0.0000 N   0  0
    5.1350    1.5390    0.0000 C   0  0  2  0  0  0
    4.2690    1.0390    0.0000 C   0  0
    4.2690    0.0390    0.0000 C   0  0
    5.6350    0.6730    0.0000 C   0  0
    4.6350    2.4050    0.0000 C   0  0
    3.4030   -0.4610    0.0000 C   0  0
    5.1350   -0.4610    0.0000 C   0  0
    3.4030   -1.4610    0.0000 C   0  0
    5.1350   -1.4610    0.0000 C   0  0
    4.2690   -1.9610    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  3 14  1  0
  4 16  1  0
  5  6  1  0
  7  5  1  1
  7  8  1  0
  7 10  1  6
  7 11  1  0
  8  9  1  0
  9 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00190

> <Synonyms>
Carbidopa

> <Origin>
Drug

> <PreferredName>
Carbidopa

> <Canonical_Smiles>
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O

> <MMDid>
35827

> <Molecular_Formula>
C10H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.095358

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    8.3290    0.3000    0.0000 O   0  0
    3.5820    1.0050    0.0000 N   0  0
    6.9280    1.3190    0.0000 N   0  0
    6.7470   -0.4040    0.0000 C   0  0
    6.1590    0.4050    0.0000 C   0  0
    7.5560   -0.9920    0.0000 C   0  0
    5.9380   -0.9920    0.0000 C   0  0
    7.2470   -1.9430    0.0000 C   0  0
    6.2470   -1.9430    0.0000 C   0  0
    5.1650    0.3000    0.0000 C   0  0
    7.3350    0.4050    0.0000 C   0  0
    4.5770    1.1100    0.0000 C   0  0
    8.5710   -0.7600    0.0000 C   0  0
    4.9220   -0.7600    0.0000 C   0  0
    7.9320   -2.7280    0.0000 C   0  0
    5.5620   -2.7280    0.0000 C   0  0
    9.2740   -1.5280    0.0000 C   0  0
    4.2200   -1.5280    0.0000 C   0  0
    8.9520   -2.5190    0.0000 C   0  0
    4.5410   -2.5190    0.0000 C   0  0
    2.9940    1.8140    0.0000 C   0  0
    2.0000    1.7100    0.0000 C   0  0
    3.4010    2.7280    0.0000 C   0  0
  1 11  2  0
  2 12  1  0
  2 21  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  4 11  1  0
  5 10  1  0
  6  8  2  0
  6 13  1  0
  7  9  2  0
  7 14  1  0
  8  9  1  0
  8 15  1  0
  9 16  1  0
 10 12  1  0
 13 17  2  0
 14 18  2  0
 15 19  2  0
 16 20  2  0
 17 19  1  0
 18 20  1  0
 21 22  1  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00192

> <Synonyms>
Indecainide

> <Origin>
Drug

> <PreferredName>
Indecainide

> <Canonical_Smiles>
CC(C)NCCCC1(C(=O)N)c2ccccc2c3ccccc13

> <MMDid>
35828

> <Molecular_Formula>
C20H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.188863

$$$$

  SciTegic01210910592D

 29 33  0  0  1  0            999 V2000
    8.8960    0.5670    0.0000 O   0  0
    8.4480   -1.1060    0.0000 O   0  0
   10.3800    0.3080    0.0000 O   0  0
    3.5830    0.7410    0.0000 N   0  3
    5.7080    2.2070    0.0000 C   0  0
    5.4490    1.2410    0.0000 C   0  0
    5.3370    3.5560    0.0000 C   0  0
    4.4710    3.0560    0.0000 C   0  0
    2.6690    1.1480    0.0000 C   0  0
    3.4780   -0.2540    0.0000 C   0  0
    7.5720    1.7590    0.0000 C   0  0
    7.1530    0.1960    0.0000 C   0  0
    7.9300    0.8260    0.0000 C   0  0
    2.0000    0.4050    0.0000 C   0  0
    2.5000   -0.4610    0.0000 C   0  0
    9.1550   -0.3990    0.0000 C   0  0
   10.1210   -0.6580    0.0000 C   0  0
    9.8620   -1.6240    0.0000 C   0  0
   11.0870   -0.9170    0.0000 C   0  0
   10.5700   -2.3310    0.0000 C   0  0
   11.7940   -0.2100    0.0000 C   0  0
    8.8960   -1.8830    0.0000 C   0  0
   11.3460   -1.8830    0.0000 C   0  0
   10.3110   -3.2970    0.0000 C   0  0
   12.7600   -0.4680    0.0000 C   0  0
    8.6380   -2.8480    0.0000 C   0  0
   12.3120   -2.1410    0.0000 C   0  0
    9.3450   -3.5560    0.0000 C   0  0
   13.0190   -1.4340    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
  2 16  2  0
  3 17  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  4 10  1  0
  5  7  1  0
  5 11  1  0
  6  8  1  0
  6 12  1  0
  7  8  1  0
  9 14  1  0
 10 15  1  0
 11 13  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  2  0
 18 22  1  0
 19 21  2  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 23 27  2  0
 24 28  2  0
 25 29  2  0
 26 28  1  0
 27 29  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00209

> <Synonyms>
Trospium

> <Origin>
Drug

> <PreferredName>
Trospium

> <Canonical_Smiles>
OC(C(=O)OC1CC2CCC(C1)[N+]23CCCC3)(c4ccccc4)c5ccccc5

> <MMDid>
35829

> <Molecular_Formula>
C25H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
392.223118

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
    7.7330    2.3840    0.0000 S   0  0
    2.5370    0.3840    0.0000 O   0  0
    5.1350    0.8840    0.0000 O   0  0
    6.0010    0.3840    0.0000 O   0  0
    7.2330    1.5180    0.0000 O   0  0
    6.8670    2.8840    0.0000 O   0  0
    6.8670    0.8840    0.0000 O   0  0
    5.1350   -1.1160    0.0000 N   0  0
    7.7330   -0.6160    0.0000 N   0  0
    7.8380   -3.6100    0.0000 N   0  0
    9.3160   -2.9520    0.0000 N   0  0
    3.4030    1.8840    0.0000 C   0  0
    3.9030    2.7500    0.0000 C   0  0
    2.9030    2.7500    0.0000 C   0  0
    3.4030    0.8840    0.0000 C   0  0  2  0  0  0
    4.2690    0.3840    0.0000 C   0  0  2  0  0  0
    4.2690   -0.6160    0.0000 C   0  0  1  0  0  0
    3.4030   -2.1160    0.0000 C   0  0
    3.4030   -1.1160    0.0000 C   0  0
    2.5370   -2.6160    0.0000 C   0  0
    4.2690   -2.6160    0.0000 C   0  0
    2.5370   -3.6160    0.0000 C   0  0
    4.2690   -3.6160    0.0000 C   0  0
    3.4030   -4.1160    0.0000 C   0  0
    6.0010   -0.6160    0.0000 C   0  0
    6.8670   -1.1160    0.0000 C   0  0  2  0  0  0
    6.8670   -2.1160    0.0000 C   0  0
    8.5990    0.8840    0.0000 C   0  0  1  0  0  0
    8.5990    1.8840    0.0000 C   0  0
    8.2330    3.2500    0.0000 C   0  0
    7.7330    0.3840    0.0000 C   0  0
    9.4650    0.3840    0.0000 C   0  0
    7.7330   -2.6160    0.0000 C   0  0
    9.0990    2.7500    0.0000 C   0  0
    7.3670    3.7500    0.0000 C   0  0
    8.7330    4.1160    0.0000 C   0  0
   10.3310    0.8840    0.0000 C   0  0
    8.6470   -2.2090    0.0000 C   0  0
   11.1970    0.3840    0.0000 C   0  0
   10.3310    1.8840    0.0000 C   0  0
    8.8160   -3.8180    0.0000 C   0  0
   12.0630    0.8840    0.0000 C   0  0
   11.1970    2.3840    0.0000 C   0  0
   12.0630    1.8840    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1 29  1  0
  1 30  1  0
 15  2  1  6
 16  3  1  1
  4 25  2  0
  7 31  2  0
  8 17  1  0
  8 25  1  0
 26  9  1  1
  9 31  1  0
 10 33  1  0
 10 41  1  0
 11 38  1  0
 11 41  2  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  6
 18 19  1  0
 18 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 33  1  0
 28 29  1  0
 28 31  1  0
 28 32  1  6
 30 34  1  0
 30 35  1  0
 30 36  1  0
 32 37  1  0
 33 38  2  0
 37 39  2  0
 37 40  1  0
 39 42  1  0
 40 43  2  0
 42 44  2  0
 43 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00212

> <Synonyms>
Remikiren

> <Origin>
Drug

> <PreferredName>
Remikiren

> <Canonical_Smiles>
CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC3CCCCC3)[C@H](O)[C@H](O)C4CC4

> <MMDid>
35830

> <Molecular_Formula>
C33H50N4O6S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.345107

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    7.1960   -0.5000    0.0000 S   0  0
    6.1960   -0.5000    0.0000 O   0  0
    8.1960   -0.5000    0.0000 O   0  0
    8.9280    0.5000    0.0000 O   0  0
    8.0620    2.0000    0.0000 N   0  0
    5.4640   -1.5000    0.0000 N   0  0
    7.1960    0.5000    0.0000 N   0  0
    8.0620   -3.0000    0.0000 N   0  0
    8.9280    2.5000    0.0000 C   0  0
    7.1960   -1.5000    0.0000 C   0  0
    6.3300   -2.0000    0.0000 C   0  0
    4.5980   -2.0000    0.0000 C   0  0
    8.9280    3.5000    0.0000 C   0  0
    9.7940    2.0000    0.0000 C   0  0
    8.0620    1.0000    0.0000 C   0  0
    8.0620   -2.0000    0.0000 C   0  0
    6.3300   -3.0000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    2.8660   -2.0000    0.0000 C   0  0
    4.5980   -3.0000    0.0000 C   0  0
    7.1960   -3.5000    0.0000 C   0  0
    2.8660   -3.0000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    2.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1 10  1  0
  4 15  2  0
  5  9  1  0
  5 15  1  0
  6 11  1  0
  6 12  1  0
  7 15  1  0
  8 16  2  0
  8 21  1  0
  9 13  1  0
  9 14  1  0
 10 11  2  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 12 20  1  0
 17 21  2  0
 18 19  1  0
 19 22  2  0
 19 24  1  0
 20 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00214

> <Synonyms>
Torasemide

> <Origin>
Drug

> <PreferredName>
Torasemide

> <Canonical_Smiles>
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2

> <MMDid>
35831

> <Molecular_Formula>
C16H20N4O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.125612

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    4.5980   -0.1740    0.0000 S   0  0
    5.0980    0.6920    0.0000 O   0  0
    4.0980   -1.0400    0.0000 O   0  0
   11.5720    1.7010    0.0000 N   0  0
    9.8740   -1.9780    0.0000 N   0  0
   11.1640    0.7880    0.0000 C   0  0  2  0  0  0
   11.9060    0.1180    0.0000 C   0  0
   12.7720    0.6160    0.0000 C   0  0
   12.5660    1.5940    0.0000 C   0  0
   10.1850    0.5820    0.0000 C   0  0
    9.8740   -0.3690    0.0000 C   0  0
   11.0730    2.5680    0.0000 C   0  0
    8.9280   -0.6740    0.0000 C   0  0
   10.4580   -1.1740    0.0000 C   0  0
    8.9280   -1.6740    0.0000 C   0  0
    8.0620   -0.1740    0.0000 C   0  0
    7.1960   -0.6740    0.0000 C   0  0
    8.0620   -2.1740    0.0000 C   0  0
    6.3300   -0.1740    0.0000 C   0  0
    7.1960   -1.6740    0.0000 C   0  0
    5.4640   -0.6740    0.0000 C   0  0
    3.7320    0.3260    0.0000 C   0  0
    2.8660   -0.1740    0.0000 C   0  0
    3.7320    1.3260    0.0000 C   0  0
    2.0000    0.3260    0.0000 C   0  0
    2.8660    1.8260    0.0000 C   0  0
    2.0000    1.3260    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1 21  1  0
  1 22  1  0
  4  6  1  0
  4  9  1  0
  4 12  1  0
  5 14  1  0
  5 15  1  0
  6  7  1  0
  6 10  1  6
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 13  1  0
 11 14  2  0
 13 15  2  0
 13 16  1  0
 15 18  1  0
 16 17  2  0
 17 19  1  0
 17 20  1  0
 18 20  2  0
 19 21  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00216

> <Synonyms>
Eletriptan

> <Origin>
Drug

> <PreferredName>
Eletriptan

> <Canonical_Smiles>
CN1CCC[C@@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23

> <MMDid>
35832

> <Molecular_Formula>
C22H26N2O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.171499

$$$$

  SciTegic01210910592D

 29 33  0  0  1  0            999 V2000
    5.0750    1.7830    0.0000 F   0  0
    6.8070   -1.2170    0.0000 O   0  0
    8.5550    2.8180    0.0000 O   0  0
   11.2050    1.3110    0.0000 O   0  0
   10.3330    2.8070    0.0000 O   0  0
    5.0750   -0.2170    0.0000 N   0  0
    3.5000   -2.2810    0.0000 N   0  0
    8.5670   -0.2520    0.0000 N   0  0
    3.5000   -0.5490    0.0000 C   0  0  2  0  0  0
    4.0000   -1.4150    0.0000 C   0  0  1  0  0  0
    4.1670    0.1880    0.0000 C   0  0
    4.9720   -1.2060    0.0000 C   0  0
    2.5000   -0.5490    0.0000 C   0  0
    8.5550   -1.2510    0.0000 C   0  0
    2.0000   -1.4150    0.0000 C   0  0
    8.0450   -2.1120    0.0000 C   0  0
    9.0450   -2.1230    0.0000 C   0  0
    2.5000   -2.2810    0.0000 C   0  0
    5.9410    0.2830    0.0000 C   0  0
    7.6730    0.2830    0.0000 C   0  0
    6.8070   -0.2170    0.0000 C   0  0
    7.6730    1.2830    0.0000 C   0  0
    5.9410    1.2830    0.0000 C   0  0
    9.4730    0.2620    0.0000 C   0  0
    6.8070    1.7830    0.0000 C   0  0
    9.4730    1.3040    0.0000 C   0  0
    8.5670    1.8180    0.0000 C   0  0
   10.3370    1.8070    0.0000 C   0  0
    5.9410   -1.7170    0.0000 C   0  0
  1 23  1  0
  2 21  1  0
  2 29  1  0
  3 27  2  0
  4 28  1  0
  5 28  2  0
  6 11  1  0
  6 12  1  0
  6 19  1  0
 10  7  1  1
  7 18  1  0
  8 14  1  0
  8 20  1  0
  8 24  1  0
  9 10  1  0
  9 11  1  0
  9 13  1  1
 10 12  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 16 17  1  0
 19 21  1  0
 19 23  2  0
 20 21  2  0
 20 22  1  0
 22 25  2  0
 22 27  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00218

> <Synonyms>
Moxifloxacin

> <Origin>
Drug

> <PreferredName>
Moxifloxacin

> <Canonical_Smiles>
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O

> <MMDid>
35833

> <Molecular_Formula>
C21H24FN3O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.1750852

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    2.3100    0.1160    0.0000 O   0  0
    4.8100   -0.7500    0.0000 O   0  0
    4.8100    0.9820    0.0000 O   0  0
    7.3100   -1.6160    0.0000 N   0  3
    3.3100    1.1160    0.0000 C   0  0
    2.4440    1.6160    0.0000 C   0  0
    4.1760    1.6160    0.0000 C   0  0
    3.3100    0.1160    0.0000 C   0  0
    2.4440    2.6160    0.0000 C   0  0
    4.1760    2.6160    0.0000 C   0  0
    3.3100    3.1160    0.0000 C   0  0
    3.3100   -0.8840    0.0000 C   0  0
    6.3100   -1.6160    0.0000 C   0  0
    4.3100    0.1160    0.0000 C   0  0
    7.3100   -2.6160    0.0000 C   0  0
    8.3100   -1.6160    0.0000 C   0  0
    5.8100   -0.7500    0.0000 C   0  0
    7.3100   -0.6160    0.0000 C   0  0
    4.1760   -1.3840    0.0000 C   0  0
    2.4440   -1.3840    0.0000 C   0  0
    6.4440   -3.1160    0.0000 C   0  0
    8.8100   -2.4820    0.0000 C   0  0
    4.1760   -2.3840    0.0000 C   0  0
    2.4440   -2.3840    0.0000 C   0  0
    3.3100   -2.8840    0.0000 C   0  0
  1  8  1  0
  2 14  1  0
  2 17  1  0
  3 14  2  0
  4 13  1  0
  4 15  1  0
  4 16  1  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  8 14  1  0
  9 11  1  0
 10 11  1  0
 12 19  2  0
 12 20  1  0
 13 17  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00219

> <Synonyms>
Oxyphenonium

> <Origin>
Drug

> <PreferredName>
Oxyphenonium

> <Canonical_Smiles>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
35834

> <Molecular_Formula>
C21H34NO3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
348.254418

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    5.0180    0.3480    0.0000 F   0  0
    5.6490   -3.4870    0.0000 F   0  0
    8.0320    1.8390    0.0000 O   0  0
    4.7950    1.0820    0.0000 O   0  0
    9.5580    2.3860    0.0000 O   0  0
   10.8720    1.6520    0.0000 O   0  0
    9.1930    3.1240    0.0000 O   0  0
    2.0000   -2.4700    0.0000 O   0  0
   11.8880    0.2480    0.0000 O   0  0
    7.3930    0.5820    0.0000 C   0  0  1  0  0  0
    7.3930   -0.4180    0.0000 C   0  0  2  0  0  0
    6.5270   -0.9180    0.0000 C   0  0  1  0  0  0
    5.6610   -0.4180    0.0000 C   0  0  1  0  0  0
    8.3390    0.8870    0.0000 C   0  0  1  0  0  0
    8.3390   -0.7220    0.0000 C   0  0
    6.5270    1.0820    0.0000 C   0  0
    8.9230    0.0820    0.0000 C   0  0  2  0  0  0
    5.6610    0.5820    0.0000 C   0  0  2  0  0  0
    4.7510   -0.9240    0.0000 C   0  0  1  0  0  0
    6.5430   -1.9590    0.0000 C   0  0
    7.3930    1.5820    0.0000 C   0  0
    5.6450   -2.4870    0.0000 C   0  0  1  0  0  0
    4.7430   -1.9660    0.0000 C   0  0
    9.1490    1.4740    0.0000 C   0  0
    9.9230    0.0820    0.0000 C   0  0
    4.4160    0.0180    0.0000 C   0  0
    3.8240   -0.3600    0.0000 C   0  0
    3.8080   -2.5160    0.0000 C   0  0
   10.0620    1.0650    0.0000 C   0  0
    2.8760   -0.8880    0.0000 C   0  0
    8.2420    2.8160    0.0000 C   0  0
    2.8680   -1.9730    0.0000 C   0  0
    7.5000    3.4870    0.0000 C   0  0
   11.7850    1.2430    0.0000 C   0  0
   12.5950    1.8300    0.0000 C   0  0
 13  1  1  6
 22  2  1  6
 14  3  1  6
  3 31  1  0
 18  4  1  1
  5 24  2  0
  6 29  1  0
  6 34  1  0
  7 31  2  0
  8 32  2  0
  9 34  2  0
 10 11  1  0
 10 14  1  0
 10 16  1  6
 10 21  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  0
 12 20  1  6
 13 18  1  0
 13 19  1  0
 14 17  1  0
 14 24  1  1
 15 17  1  0
 16 18  1  0
 17 25  1  1
 19 23  1  0
 19 26  1  1
 19 27  1  6
 20 22  1  0
 22 23  1  0
 23 28  2  0
 24 29  1  0
 27 30  2  0
 28 32  1  0
 30 32  1  0
 31 33  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00223

> <Synonyms>
Diflorasone

> <Origin>
Drug

> <PreferredName>
Diflorasone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C

> <MMDid>
35835

> <Molecular_Formula>
C26H32F2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2116114

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    4.5880   -0.0720    0.0000 O   0  0
    4.5880   -1.6900    0.0000 O   0  0
    7.2610   -0.2000    0.0000 N   0  0
    8.9840   -0.0190    0.0000 N   0  0
    7.9660    1.3820    0.0000 N   0  0
    4.0000   -0.8810    0.0000 C   0  0
    3.5000   -1.7470    0.0000 C   0  0
    3.5000   -0.0150    0.0000 C   0  0
    2.5000   -1.7470    0.0000 C   0  0
    2.5000   -0.0150    0.0000 C   0  0
    2.0000   -0.8810    0.0000 C   0  0
    5.5390   -0.3810    0.0000 C   0  0
    5.5390   -1.3810    0.0000 C   0  0
    6.3480    0.2070    0.0000 C   0  0
    8.0700    0.3880    0.0000 C   0  0
  1  6  1  0
  1 12  1  0
  2  6  1  0
  2 13  1  0
  3 14  1  0
  3 15  2  0
  4 15  1  0
  5 15  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00226

> <Synonyms>
Guanadrel Sulfate

> <Origin>
Drug

> <PreferredName>
Guanadrel Sulfate

> <Canonical_Smiles>
NC(=NCC1COC2(CCCCC2)O1)N

> <MMDid>
35836

> <Molecular_Formula>
C10H19N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.147727

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    8.6960   -1.3890    0.0000 S   0  0
    6.0980    0.1110    0.0000 S   0  0
   15.5300   -1.8850    0.0000 S   0  0
   11.2760    0.8230    0.0000 O   0  0
    7.8300    2.1110    0.0000 O   0  0
    9.5620    2.1110    0.0000 O   0  0
   12.5030   -0.3800    0.0000 O   0  0
    9.5620    0.1110    0.0000 N   0  0
   11.2760   -1.6020    0.0000 N   0  0
    4.3180    0.2040    0.0000 N   0  0
    2.9510   -2.0620    0.0000 N   0  0
   14.2740   -0.8640    0.0000 N   0  0
    5.1270    1.6050    0.0000 N   0  0
    3.6490    0.9470    0.0000 N   0  0
    4.1490    1.8130    0.0000 N   0  0
   15.9040   -0.1430    0.0000 N   0  0
    9.5620   -0.8890    0.0000 C   0  0  1  0  0  0
   10.5700   -0.8940    0.0000 C   0  0  1  0  0  0
   10.5700    0.1150    0.0000 C   0  0
    8.6960    0.6110    0.0000 C   0  0
    7.8300    0.1110    0.0000 C   0  0
    7.8300   -0.8890    0.0000 C   0  0
    6.9640    0.6110    0.0000 C   0  0
    8.6960    1.6110    0.0000 C   0  0
   12.2420   -1.3450    0.0000 C   0  0
   12.9480   -2.0540    0.0000 C   0  0
   13.9140   -1.7970    0.0000 C   0  0
    5.2320    0.6110    0.0000 C   0  0
    4.1100   -0.7740    0.0000 C   0  0
    3.1590   -1.0830    0.0000 C   0  0
   14.6900   -2.4280    0.0000 C   0  0
   15.2730   -0.9190    0.0000 C   0  0
    2.0000   -2.3700    0.0000 C   0  0
    3.6940   -2.7310    0.0000 C   0  0
 17  1  1  1
  1 22  1  0
  2 23  1  0
  2 28  1  0
  3 31  1  0
  3 32  1  0
  4 19  2  0
  5 24  1  0
  6 24  2  0
  7 25  2  0
  8 17  1  0
  8 19  1  0
  8 20  1  0
 18  9  1  1
  9 25  1  0
 10 14  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 33  1  0
 11 34  1  0
 12 27  1  0
 12 32  2  0
 13 15  1  0
 13 28  2  0
 14 15  2  0
 16 32  1  0
 17 18  1  0
 18 19  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 21 23  1  0
 25 26  1  0
 26 27  1  0
 27 31  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00229

> <Synonyms>
Cefotiam

> <Origin>
Drug

> <PreferredName>
Cefotiam

> <Canonical_Smiles>
CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O

> <MMDid>
35837

> <Molecular_Formula>
C18H23N9O4S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.103514

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    6.3300   -1.7500    0.0000 O   0  0
    4.5980    0.2500    0.0000 O   0  0
    2.8660    1.2500    0.0000 O   0  0
    4.5980   -2.7500    0.0000 N   0  0
    5.4640   -1.2500    0.0000 C   0  0  2  0  0  0
    5.4640   -0.2500    0.0000 C   0  0  2  0  0  0
    4.5980   -1.7500    0.0000 C   0  0
    5.4640   -3.2500    0.0000 C   0  0
    6.3300   -2.7500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    6.3300    1.2500    0.0000 C   0  0
    7.1960   -0.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    7.1960    1.7500    0.0000 C   0  0
    8.0620    0.2500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    8.0620    1.2500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    3.7320    2.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    2.0000    1.7500    0.0000 C   0  0
    2.0000    2.7500    0.0000 C   0  0
  5  1  1  1
  1  9  1  0
  6  2  1  1
  2 13  1  0
  3 16  1  0
  3 22  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6 10  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
 11 14  1  0
 12 15  2  0
 13 16  2  0
 13 18  1  0
 14 17  2  0
 15 17  1  0
 16 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00234

> <Synonyms>
Reboxetine

> <Origin>
Drug

> <PreferredName>
Reboxetine

> <Canonical_Smiles>
CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3

> <MMDid>
35838

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    6.3300   -0.5190    0.0000 Cl  0  0
    5.4640   -1.0190    0.0000 Cl  0  0
    8.0620   -3.5190    0.0000 Cl  0  0
    2.0000   -1.0190    0.0000 Cl  0  0
    6.3300    0.4810    0.0000 O   0  0
    8.9280    1.9810    0.0000 N   0  0
    7.1960    0.9810    0.0000 N   0  0
    9.4280    3.5190    0.0000 N   0  0
    8.9280    0.9810    0.0000 C   0  0
    8.0620    0.4810    0.0000 C   0  0
    8.0620   -0.5190    0.0000 C   0  0
    7.1960   -1.0190    0.0000 C   0  0
    8.9280   -1.0190    0.0000 C   0  0
    8.1190    2.5680    0.0000 C   0  0
    4.5980    0.4810    0.0000 C   0  0
    5.4640    0.9810    0.0000 C   0  0
    9.7370    2.5680    0.0000 C   0  0
    7.1960   -2.0190    0.0000 C   0  0
    8.9280   -2.0190    0.0000 C   0  0
    8.4280    3.5190    0.0000 C   0  0
    8.0620   -2.5190    0.0000 C   0  0
    4.5980   -0.5190    0.0000 C   0  0
    3.7320    0.9810    0.0000 C   0  0
    3.7320   -1.0190    0.0000 C   0  0
    2.8660    0.4810    0.0000 C   0  0
    2.8660   -0.5190    0.0000 C   0  0
  1 12  1  0
  2 22  1  0
  3 21  1  0
  4 26  1  0
  5  7  1  0
  5 16  1  0
  6  9  1  0
  6 14  1  0
  6 17  1  0
  7 10  2  0
  8 17  2  0
  8 20  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 15 16  1  0
 15 22  2  0
 15 23  1  0
 18 21  2  0
 19 21  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00239

> <Synonyms>
Oxiconazole

> <Origin>
Drug

> <PreferredName>
Oxiconazole

> <Canonical_Smiles>
Clc1ccc(CO\N=C(\Cn2ccnc2)/c3ccc(Cl)cc3Cl)c(Cl)c1

> <MMDid>
35839

> <Molecular_Formula>
C18H13Cl4N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.98127284

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    7.4150   -2.9350    0.0000 Cl  0  0
    8.0320    1.3530    0.0000 O   0  0
    4.7950    0.5970    0.0000 O   0  0
    9.5580    1.9010    0.0000 O   0  0
   10.8720    1.1660    0.0000 O   0  0
    9.1930    2.6380    0.0000 O   0  0
    2.0000   -2.9560    0.0000 O   0  0
   11.8880   -0.2370    0.0000 O   0  0
    7.3930    0.0970    0.0000 C   0  0  1  0  0  0
    7.3930   -0.9030    0.0000 C   0  0  2  0  0  0
    6.5270   -1.4030    0.0000 C   0  0  1  0  0  0
    5.6610   -0.9030    0.0000 C   0  0  2  0  0  0
    8.3390    0.4020    0.0000 C   0  0  1  0  0  0
    8.3390   -1.2080    0.0000 C   0  0
    6.5270    0.5970    0.0000 C   0  0
    8.9230   -0.4030    0.0000 C   0  0  1  0  0  0
    5.6610    0.0970    0.0000 C   0  0  2  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  1  0  0  0
    6.5430   -2.4450    0.0000 C   0  0  1  0  0  0
    7.3930    1.0970    0.0000 C   0  0
    5.6450   -2.9720    0.0000 C   0  0
    4.7430   -2.4520    0.0000 C   0  0
    9.1490    0.9880    0.0000 C   0  0
    9.9230   -0.4030    0.0000 C   0  0
    4.7590   -0.4100    0.0000 C   0  0
    3.8240   -0.8460    0.0000 C   0  0
    3.8080   -3.0010    0.0000 C   0  0
   10.0620    0.5800    0.0000 C   0  0
    2.8760   -1.3740    0.0000 C   0  0
    8.2420    2.3310    0.0000 C   0  0
    2.8680   -2.4590    0.0000 C   0  0
    7.5000    3.0010    0.0000 C   0  0
    6.5480    2.6940    0.0000 C   0  0
   11.7850    0.7580    0.0000 C   0  0
   12.5950    1.3440    0.0000 C   0  0
   13.5080    0.9360    0.0000 C   0  0
 19  1  1  6
 13  2  1  6
  2 30  1  0
 17  3  1  1
  4 23  2  0
  5 28  1  0
  5 34  1  0
  6 30  2  0
  7 31  2  0
  8 34  2  0
  9 10  1  0
  9 13  1  0
  9 15  1  6
  9 20  1  1
 11 10  1  6
 10 14  1  1
 12 11  1  1
 11 19  1  0
 12 17  1  0
 12 18  1  0
 13 16  1  0
 13 23  1  1
 14 16  1  0
 15 17  1  0
 16 24  1  6
 18 22  1  0
 18 25  1  1
 18 26  1  6
 19 21  1  0
 21 22  1  0
 22 27  2  0
 23 28  1  0
 26 29  2  0
 27 31  1  0
 29 31  1  0
 30 32  1  0
 32 33  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00240

> <Synonyms>
Alclometasone

> <Origin>
Drug

> <PreferredName>
Alclometasone

> <Canonical_Smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <MMDid>
35840

> <Molecular_Formula>
C28H37ClO7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.22278271

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.0000   -0.6730    0.0000 Cl  0  0
    5.2690    0.8920    0.0000 O   0  0
    7.6180    1.9760    0.0000 O   0  0
    6.2210    3.3930    0.0000 O   0  0
    5.5440   -0.8690    0.0000 N   0  0
    5.5440   -2.4780    0.0000 N   0  0
    3.7320   -0.6730    0.0000 N   0  0
    2.8660   -2.1730    0.0000 N   0  0
    3.7320   -3.6730    0.0000 N   0  0
    5.8550    0.0820    0.0000 C   0  0  1  0  0  0
    6.8080    1.3890    0.0000 C   0  0  1  0  0  0
    6.8060    0.3890    0.0000 C   0  0
    5.8580    1.7000    0.0000 C   0  0  1  0  0  0
    5.5500    2.6520    0.0000 C   0  0
    4.5980   -1.1730    0.0000 C   0  0
    6.1280   -1.6730    0.0000 C   0  0
    4.5980   -2.1730    0.0000 C   0  0
    3.7320   -2.6730    0.0000 C   0  0
    2.8660   -1.1730    0.0000 C   0  0
  1 19  1  0
  2 10  1  0
  2 13  1  0
 11  3  1  1
  4 14  1  0
 10  5  1  6
  5 15  1  0
  5 16  1  0
  6 16  2  0
  6 17  1  0
  7 15  2  0
  7 19  1  0
  8 18  1  0
  8 19  2  0
  9 18  1  0
 10 12  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 15 17  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00242

> <Synonyms>
Cladribine

> <Origin>
Drug

> <PreferredName>
Cladribine

> <Canonical_Smiles>
Nc1nc(Cl)nc2c1ncn2[C@H]3C[C@H](O)[C@@H](CO)O3

> <MMDid>
35841

> <Molecular_Formula>
C10H12ClN5O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.06286771

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    7.1960    2.5000    0.0000 O   0  0
    8.9280    3.5000    0.0000 O   0  0
    5.4640   -2.5000    0.0000 O   0  0
   10.6600    2.5000    0.0000 O   0  0
    7.1960    0.5000    0.0000 N   0  0
    5.4640   -0.5000    0.0000 N   0  0
    3.7320   -2.5000    0.0000 N   0  0
    7.1960   -0.5000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    6.3300   -1.0000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    8.0620    1.0000    0.0000 C   0  0
    4.5980   -1.0000    0.0000 C   0  0
    8.0620    2.0000    0.0000 C   0  0
    8.9280    2.5000    0.0000 C   0  0
    4.5980   -2.0000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    9.7940    4.0000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    2.8660   -4.0000    0.0000 C   0  0
    4.5980   -5.0000    0.0000 C   0  0
    2.8660   -5.0000    0.0000 C   0  0
   10.6600    3.5000    0.0000 C   0  0
    5.4640   -3.5000    0.0000 C   0  0
    2.0000   -3.5000    0.0000 C   0  0
    9.7940    5.0000    0.0000 C   0  0
    3.7320   -5.5000    0.0000 C   0  0
   11.5260    4.0000    0.0000 C   0  0
   10.6600    5.5000    0.0000 C   0  0
   11.5260    5.0000    0.0000 C   0  0
   11.5260    2.0000    0.0000 C   0  0
  1 14  1  0
  2 15  1  0
  2 18  1  0
  3 16  2  0
  4 23  1  0
  4 31  1  0
  5  8  1  0
  5  9  1  0
  5 12  1  0
  6 10  1  0
  6 11  1  0
  6 13  1  0
  7 16  1  0
  7 17  1  0
  8 10  1  0
  9 11  1  0
 12 14  1  0
 13 16  1  0
 14 15  1  0
 17 19  2  0
 17 20  1  0
 18 23  2  0
 18 26  1  0
 19 21  1  0
 19 24  1  0
 20 22  2  0
 20 25  1  0
 21 27  2  0
 22 27  1  0
 23 28  1  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00243

> <Synonyms>
Ranolazine

> <Origin>
Drug

> <PreferredName>
Ranolazine

> <Canonical_Smiles>
COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2

> <MMDid>
35842

> <Molecular_Formula>
C24H33N3O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.247107

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    5.4640    2.3720    0.0000 I   0  0
    4.5410   -1.2150    0.0000 O   0  0
    2.6440   -2.9750    0.0000 O   0  0
    5.8140   -2.8710    0.0000 O   0  0
    2.0000    0.3720    0.0000 O   0  0
    3.7320    3.3720    0.0000 O   0  0
    3.7320    0.3720    0.0000 N   0  0
    2.8660    1.8720    0.0000 N   0  0
    3.2320   -2.1660    0.0000 C   0  0  1  0  0  0
    3.7320   -0.6280    0.0000 C   0  0  1  0  0  0
    2.9230   -1.2150    0.0000 C   0  0
    4.2320   -2.1660    0.0000 C   0  0  1  0  0  0
    4.8200   -2.9750    0.0000 C   0  0
    2.8660    0.8720    0.0000 C   0  0
    4.5980    0.8720    0.0000 C   0  0
    4.5980    1.8720    0.0000 C   0  0
    3.7320    2.3720    0.0000 C   0  0
  1 16  1  0
  2 10  1  0
  2 12  1  0
  9  3  1  1
  4 13  1  0
  5 14  2  0
  6 17  2  0
 10  7  1  6
  7 14  1  0
  7 15  1  0
  8 14  1  0
  8 17  1  0
  9 11  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  6
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00249

> <Synonyms>
Idoxuridine

> <Origin>
Drug

> <PreferredName>
Idoxuridine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O

> <MMDid>
35843

> <Molecular_Formula>
C9H11IN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.971266

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    4.2450    2.1560    0.0000 O   0  0
    7.5530    0.9520    0.0000 O   0  0
    5.9380    0.1990    0.0000 N   0  0
    5.9940    1.8160    0.0000 N   0  0
    4.9980    0.5410    0.0000 C   0  0
    4.6560   -0.3990    0.0000 C   0  0
    3.9990    0.5760    0.0000 C   0  0
    5.0330    1.5400    0.0000 C   0  0
    6.5540    0.9870    0.0000 C   0  0
    5.5220   -0.8990    0.0000 C   0  0
    3.4690   -0.2720    0.0000 C   0  0
    3.7900   -0.8990    0.0000 C   0  0
    3.5290    1.4590    0.0000 C   0  0
    5.5220   -1.8990    0.0000 C   0  0
    2.4700   -0.2370    0.0000 C   0  0
    3.7900   -1.8990    0.0000 C   0  0
    2.5300    1.4940    0.0000 C   0  0
    4.6560   -2.3990    0.0000 C   0  0
    2.0000    0.6460    0.0000 C   0  0
  1  8  2  0
  2  9  2  0
  3  5  1  0
  3  9  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6 10  2  0
  6 12  1  0
  7 11  2  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 15 19  2  0
 16 18  1  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00252

> <Synonyms>
Phenytoin

> <Origin>
Drug

> <PreferredName>
Phenytoin

> <Canonical_Smiles>
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3

> <MMDid>
35844

> <Molecular_Formula>
C15H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.089878

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    6.9340   -1.9250    0.0000 O   0  0
    6.0680    1.5750    0.0000 O   0  0
    6.9340    2.0750    0.0000 O   0  0
    4.6840    1.9820    0.0000 O   0  0
    8.6820    2.1100    0.0000 O   0  0
    3.4040   -0.9490    0.0000 O   0  0
   10.5190    2.1530    0.0000 O   0  0
    3.4080    2.1000    0.0000 O   0  0
    5.1850   -1.9590    0.0000 N   0  0
    2.5360    0.6030    0.0000 N   0  0
    6.0680   -0.4250    0.0000 C   0  0  2  0  0  0
    7.8000   -0.4250    0.0000 C   0  0  2  0  0  0
    6.9340   -0.9250    0.0000 C   0  0  2  0  0  0
    6.0680    0.5750    0.0000 C   0  0  1  0  0  0
    5.1740   -0.9590    0.0000 C   0  0  1  0  0  0
    8.6940   -0.9590    0.0000 C   0  0  2  0  0  0
    7.8000    0.5750    0.0000 C   0  0
    6.9340    1.0750    0.0000 C   0  0
    5.1740    1.1100    0.0000 C   0  0
    9.6000   -0.4460    0.0000 C   0  0
    4.2680   -0.4460    0.0000 C   0  0
    8.6940    1.1100    0.0000 C   0  0
    4.2680    0.5960    0.0000 C   0  0
    9.6000    0.5960    0.0000 C   0  0
    8.6820   -1.9590    0.0000 C   0  0
   10.5310   -1.0020    0.0000 C   0  0
    4.3250   -2.4690    0.0000 C   0  0
    6.0570   -2.4490    0.0000 C   0  0
   10.5310    1.1530    0.0000 C   0  0
    3.4040    1.1000    0.0000 C   0  0
   11.4750   -0.4670    0.0000 C   0  0
   11.4750    0.6180    0.0000 C   0  0
 13  1  1  6
 14  2  1  6
  3 18  2  0
  4 19  2  0
  5 22  1  0
  6 21  2  0
  7 29  1  0
  8 30  1  0
 15  9  1  6
  9 27  1  0
  9 28  1  0
 10 30  1  0
 11 13  1  1
 11 14  1  0
 11 15  1  0
 12 13  1  0
 12 16  1  0
 12 17  1  1
 14 18  1  0
 14 19  1  1
 15 21  1  0
 16 20  1  0
 16 25  1  6
 17 18  1  0
 17 22  2  0
 19 23  1  0
 20 24  2  0
 20 26  1  0
 21 23  1  0
 22 24  1  0
 23 30  2  0
 24 29  1  0
 26 31  2  0
 29 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00254

> <Synonyms>
Doxycycline

> <Origin>
Drug

> <PreferredName>
Doxycycline

> <Canonical_Smiles>
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)\C(=C(/N)\O)\C(=O)[C@@]3(O)C(=O)C2=C(O)c4c(O)cccc14

> <MMDid>
35845

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    4.5980    4.2500    0.0000 O   0  0
    3.7320   -4.2500    0.0000 O   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320   -0.2500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    2.0000   -0.2500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    3.7320    2.7500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
  1 19  1  0
  2 20  1  0
  3  4  2  3
  3  5  1  0
  3  7  1  0
  4  6  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 13  1  0
  8 12  2  0
  8 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 15 19  2  0
 16 20  2  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00255

> <Synonyms>
Diethylstilbestrol

> <Origin>
Drug

> <PreferredName>
Diethylstilbestrol

> <Canonical_Smiles>
CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
35846

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   10.5190   -2.0020    0.0000 Cl  0  0
    6.0680    1.5750    0.0000 O   0  0
    9.1840   -1.8310    0.0000 O   0  0
    6.9340    2.0750    0.0000 O   0  0
    8.6820    2.1100    0.0000 O   0  0
    4.6840    1.9820    0.0000 O   0  0
    3.4040   -0.9490    0.0000 O   0  0
   10.5190    2.1530    0.0000 O   0  0
    3.4080    2.1000    0.0000 O   0  0
    5.1850   -1.9590    0.0000 N   0  0
    2.5360    0.6030    0.0000 N   0  0
    6.0680   -0.4250    0.0000 C   0  0  2  0  0  0
    7.8000   -0.4250    0.0000 C   0  0  2  0  0  0
    6.9340   -0.9250    0.0000 C   0  0
    6.0680    0.5750    0.0000 C   0  0  1  0  0  0
    5.1740   -0.9590    0.0000 C   0  0  1  0  0  0
    8.6940   -0.9590    0.0000 C   0  0  1  0  0  0
    7.8000    0.5750    0.0000 C   0  0
    6.9340    1.0750    0.0000 C   0  0
    5.1740    1.1100    0.0000 C   0  0
    9.6000   -0.4460    0.0000 C   0  0
    4.2680   -0.4460    0.0000 C   0  0
    8.6940    1.1100    0.0000 C   0  0
    9.6000    0.5960    0.0000 C   0  0
    8.1840   -1.8200    0.0000 C   0  0
    4.2680    0.5960    0.0000 C   0  0
   10.5310   -1.0020    0.0000 C   0  0
    6.0570   -2.4490    0.0000 C   0  0
    4.3250   -2.4690    0.0000 C   0  0
   10.5310    1.1530    0.0000 C   0  0
    3.4040    1.1000    0.0000 C   0  0
   11.4750   -0.4670    0.0000 C   0  0
   11.4750    0.6180    0.0000 C   0  0
  1 27  1  0
 15  2  1  6
 17  3  1  1
  4 19  2  0
  5 23  1  0
  6 20  2  0
  7 22  2  0
  8 30  1  0
  9 31  1  0
 16 10  1  6
 10 28  1  0
 10 29  1  0
 11 31  1  0
 12 14  1  1
 12 15  1  0
 12 16  1  0
 13 14  1  0
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  1
 16 22  1  0
 17 21  1  0
 17 25  1  6
 18 19  1  0
 18 23  2  0
 20 26  1  0
 21 24  2  0
 21 27  1  0
 22 26  1  0
 23 24  1  0
 24 30  1  0
 26 31  2  0
 27 32  2  0
 30 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00256

> <Synonyms>
Lymecycline

> <Origin>
Drug

> <PreferredName>
Lymecycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(\N)/O)\C1=O

> <MMDid>
35847

> <Molecular_Formula>
C22H23ClN2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.11429571

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    3.7820    1.8270    0.0000 Cl  0  0
    2.0000    0.8170    0.0000 Cl  0  0
    8.9260   -0.2070    0.0000 O   0  0
    6.3960    0.2930    0.0000 N   0  0
    5.5300   -1.2070    0.0000 N   0  0
    7.3420   -1.0120    0.0000 N   0  0
    5.5300    0.7930    0.0000 C   0  0
    4.6640    0.2930    0.0000 C   0  0
    6.3960   -0.7070    0.0000 C   0  0
    7.3420    0.5970    0.0000 C   0  0
    4.6640   -0.7070    0.0000 C   0  0
    7.9260   -0.2070    0.0000 C   0  0
    3.7700    0.8270    0.0000 C   0  0
    3.7700   -1.2420    0.0000 C   0  0
    2.8640    0.3140    0.0000 C   0  0
    2.8640   -0.7280    0.0000 C   0  0
  1 13  1  0
  2 15  1  0
  3 12  2  0
  4  7  1  0
  4  9  1  0
  4 10  1  0
  5  9  1  0
  5 11  1  0
  6  9  2  0
  6 12  1  0
  7  8  1  0
  8 11  2  0
  8 13  1  0
 10 12  1  0
 11 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00261

> <Synonyms>
Anagrelide

> <Origin>
Drug

> <PreferredName>
Anagrelide

> <Canonical_Smiles>
Clc1ccc2NC3=NC(=O)CN3Cc2c1Cl

> <MMDid>
35848

> <Molecular_Formula>
C10H7Cl2N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.99661742

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    8.9280   -0.5000    0.0000 Cl  0  0
    2.0000   -0.5000    0.0000 Cl  0  0
    5.4640   -1.5000    0.0000 O   0  0
    7.1960    1.5000    0.0000 O   0  0
    6.3300    0.0000    0.0000 N   0  0
    4.5980    0.0000    0.0000 N   0  0
    6.3300    1.0000    0.0000 N   0  0
    7.1960   -0.5000    0.0000 C   0  0
    3.7320   -0.5000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    8.0620    0.0000    0.0000 C   0  0
    2.8660    0.0000    0.0000 C   0  0
  1 11  1  0
  2 12  1  0
  3 10  2  0
  4  7  2  0
  5  7  1  0
  5  8  1  0
  5 10  1  0
  6  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00262

> <Synonyms>
Carmustine

> <Origin>
Drug

> <PreferredName>
Carmustine

> <Canonical_Smiles>
ClCCNC(=O)N(CCCl)N=O

> <MMDid>
35849

> <Molecular_Formula>
C5H9Cl2N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.00718242

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    5.4640    0.0000    0.0000 O   0  0
    3.7320    0.0000    0.0000 N   0  0
    3.7320   -1.0000    0.0000 C   0  0
    2.8660    0.5000    0.0000 C   0  0
    2.8660   -1.5000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    4.5980    0.5000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    2.8660    1.5000    0.0000 C   0  0
    2.0000   -1.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    3.7320   -3.0000    0.0000 C   0  0
    4.5980    1.5000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    5.4640    3.0000    0.0000 C   0  0
  1  7  2  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  3  5  2  0
  3  6  1  0
  4  9  1  0
  5  8  1  0
  5 10  1  0
  6 11  2  0
  7 13  1  0
  8 12  2  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00265

> <Synonyms>
Crotamiton

> <Origin>
Drug

> <PreferredName>
Crotamiton

> <Canonical_Smiles>
CCN(C(=O)C=CC)c1ccccc1C

> <MMDid>
35850

> <Molecular_Formula>
C13H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.131014

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    2.3400   -0.5440    0.0000 O   0  0
    6.3420    2.8140    0.0000 O   0  0
    2.6400    1.1610    0.0000 O   0  0
    4.6100    2.8140    0.0000 O   0  0
    5.2940   -1.0650    0.0000 O   0  0
    6.3420   -0.1860    0.0000 O   0  0
    4.6100    0.8140    0.0000 C   0  0
    3.9670    0.0480    0.0000 C   0  0
    5.4760    1.3140    0.0000 C   0  0
    4.3090   -0.8920    0.0000 C   0  0
    6.3420    0.8140    0.0000 C   0  0
    3.6660   -1.6580    0.0000 C   0  0
    7.2080    1.3140    0.0000 C   0  0
    2.9820    0.2220    0.0000 C   0  0
    5.4760    2.3140    0.0000 C   0  0
    2.6820   -1.4840    0.0000 C   0  0
    7.2080    2.3140    0.0000 C   0  0
    4.0380   -2.6310    0.0000 C   0  0
    8.1020    0.7790    0.0000 C   0  0
    2.0000   -2.2720    0.0000 C   0  0
    8.1020    2.8490    0.0000 C   0  0
    3.3740   -3.4340    0.0000 C   0  0
    9.0080    1.2930    0.0000 C   0  0
    2.3490   -3.2530    0.0000 C   0  0
    9.0080    2.3350    0.0000 C   0  0
  1 14  1  0
  1 16  1  0
  2 15  1  0
  2 17  1  0
  3 14  1  0
  4 15  1  0
  5 10  2  0
  6 11  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 14  2  0
  9 11  1  0
  9 15  2  0
 10 12  1  0
 11 13  1  0
 12 16  2  0
 12 18  1  0
 13 17  2  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00266

> <Synonyms>
Dicumarol

> <Origin>
Drug

> <PreferredName>
Dicumarol

> <Canonical_Smiles>
OC1=C(CC2=C(O)Oc3ccccc3C2=O)C(=O)c4ccccc4O1

> <MMDid>
35851

> <Molecular_Formula>
C19H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.06339

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    7.0470   -0.4080    0.0000 S   0  0
    4.4490    1.0920    0.0000 S   0  0
   13.8810   -0.9040    0.0000 S   0  0
    9.6270    1.8050    0.0000 O   0  0
    6.1810    3.0920    0.0000 O   0  0
    7.9130    3.0920    0.0000 O   0  0
   10.8540    0.6010    0.0000 O   0  0
   11.7440   -2.7460    0.0000 O   0  0
    7.9130    1.0920    0.0000 N   0  0
    9.6270   -0.6210    0.0000 N   0  0
   11.0380   -2.0380    0.0000 N   0  0
    2.6690    1.1850    0.0000 N   0  0
   12.6260    0.1170    0.0000 N   0  0
    3.4780    2.5860    0.0000 N   0  0
    2.0000    1.9280    0.0000 N   0  0
    2.5000    2.7940    0.0000 N   0  0
   14.2550    0.8390    0.0000 N   0  0
    7.9130    0.0920    0.0000 C   0  0  1  0  0  0
    8.9210    0.0880    0.0000 C   0  0  1  0  0  0
    8.9210    1.0960    0.0000 C   0  0
    7.0470    1.5920    0.0000 C   0  0
    6.1810    1.0920    0.0000 C   0  0
    6.1810    0.0920    0.0000 C   0  0
    5.3150    1.5920    0.0000 C   0  0
    7.0470    2.5920    0.0000 C   0  0
   10.5930   -0.3640    0.0000 C   0  0
   11.2990   -1.0720    0.0000 C   0  0
    3.5830    1.5920    0.0000 C   0  0
   12.2650   -0.8160    0.0000 C   0  0
   13.0410   -1.4470    0.0000 C   0  0
    2.4610    0.2070    0.0000 C   0  0
   13.6240    0.0630    0.0000 C   0  0
   11.4830   -3.7120    0.0000 C   0  0
 18  1  1  1
  1 23  1  0
  2 24  1  0
  2 28  1  0
  3 30  1  0
  3 32  1  0
  4 20  2  0
  5 25  1  0
  6 25  2  0
  7 26  2  0
  8 11  1  0
  8 33  1  0
  9 18  1  0
  9 20  1  0
  9 21  1  0
 19 10  1  1
 10 26  1  0
 11 27  2  0
 12 15  1  0
 12 28  1  0
 12 31  1  0
 13 29  1  0
 13 32  2  0
 14 16  1  0
 14 28  2  0
 15 16  2  0
 17 32  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 22 24  1  0
 26 27  1  0
 27 29  1  0
 29 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00267

> <Synonyms>
Cefmenoxime

> <Origin>
Drug

> <PreferredName>
Cefmenoxime

> <Canonical_Smiles>
CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4

> <MMDid>
35852

> <Molecular_Formula>
C16H17N9O5S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.051479

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    2.8660    0.5000    0.0000 I   0  0
    4.5980   -2.5000    0.0000 I   0  0
    6.3300    0.5000    0.0000 I   0  0
    6.3300   -2.5000    0.0000 O   0  0
    7.1960   -1.0000    0.0000 O   0  0
    6.3300    1.5000    0.0000 O   0  0
    3.7320   -3.0000    0.0000 O   0  0
    4.5980    1.5000    0.0000 N   0  0
    2.8660   -1.5000    0.0000 N   0  0
    4.5980    0.5000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    3.7320    0.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    6.3300   -1.5000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    5.4640    3.0000    0.0000 C   0  0
    2.0000   -3.0000    0.0000 C   0  0
  1 12  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 16  2  0
  6 17  2  0
  7 18  2  0
  8 10  1  0
  8 17  1  0
  9 11  1  0
  9 18  1  0
 10 12  2  0
 10 15  1  0
 11 12  1  0
 11 14  2  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00271

> <Synonyms>
Diatrizoate

> <Origin>
Drug

> <PreferredName>
Diatrizoate

> <Canonical_Smiles>
CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I

> <MMDid>
35853

> <Molecular_Formula>
C11H9I3N2O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.769637

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    2.8090   -0.4590    0.0000 N   0  0
    6.2630    0.1800    0.0000 N   0  0
    2.0000    0.1280    0.0000 N   0  0
    4.5690   -0.1810    0.0000 C   0  0
    3.6180    0.1280    0.0000 C   0  0
    5.3120    0.4880    0.0000 C   0  0
    3.3090    1.0790    0.0000 C   0  0
    2.3090    1.0790    0.0000 C   0  0
  1  3  1  0
  1  5  1  0
  2  6  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00272

> <Synonyms>
Betazole

> <Origin>
Drug

> <PreferredName>
Betazole

> <Canonical_Smiles>
NCCc1ccn[nH]1

> <MMDid>
35854

> <Molecular_Formula>
C5H9N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.079647

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    8.1300    2.5170    0.0000 S   0  0
    4.6660    1.5170    0.0000 O   0  0
    7.1300    2.5170    0.0000 O   0  0
    9.1300    2.5170    0.0000 O   0  0
    4.6660   -0.4830    0.0000 N   0  0
    4.6660   -3.4830    0.0000 N   0  0
    8.1300    1.5170    0.0000 N   0  0
    4.6660   -1.4830    0.0000 C   0  0
    3.8000   -1.9830    0.0000 C   0  0
    5.5320   -1.9830    0.0000 C   0  0
    3.8000   -2.9830    0.0000 C   0  0
    5.5320   -2.9830    0.0000 C   0  0
    5.5320    0.0170    0.0000 C   0  0
    2.9060   -1.4480    0.0000 C   0  0
    6.4260   -1.4480    0.0000 C   0  0
    5.5320    1.0170    0.0000 C   0  0
    7.2640    1.0170    0.0000 C   0  0
    6.3980   -0.4830    0.0000 C   0  0
    2.9060   -3.5170    0.0000 C   0  0
    6.4260   -3.5170    0.0000 C   0  0
    6.3980    1.5170    0.0000 C   0  0
    7.2640    0.0170    0.0000 C   0  0
    2.0000   -1.9620    0.0000 C   0  0
    7.3320   -1.9620    0.0000 C   0  0
    2.0000   -3.0040    0.0000 C   0  0
    7.3320   -3.0040    0.0000 C   0  0
    8.1300    3.5170    0.0000 C   0  0
    4.6660    2.5170    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 27  1  0
  2 16  1  0
  2 28  1  0
  5  8  1  0
  5 13  1  0
  6 11  2  0
  6 12  1  0
  7 17  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  9 14  1  0
 10 12  2  0
 10 15  1  0
 11 19  1  0
 12 20  1  0
 13 16  2  0
 13 18  1  0
 14 23  2  0
 15 24  2  0
 16 21  1  0
 17 21  2  0
 17 22  1  0
 18 22  2  0
 19 25  2  0
 20 26  2  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00276

> <Synonyms>
Amsacrine

> <Origin>
Drug

> <PreferredName>
Amsacrine

> <Canonical_Smiles>
COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24

> <MMDid>
35855

> <Molecular_Formula>
C21H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.114713

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    8.5990    1.3880    0.0000 S   0  0
    8.5990   -1.6120    0.0000 O   0  0
    7.7330   -4.1120    0.0000 O   0  0
    8.5990   -2.6120    0.0000 O   0  0
    9.5990    1.3880    0.0000 O   0  0
    7.5990    1.3880    0.0000 O   0  0
    6.8670   -1.6120    0.0000 N   0  0
    8.5990    0.3880    0.0000 N   0  0
   10.3590    2.3530    0.0000 N   0  0
    4.2690   -0.1120    0.0000 N   0  0
    2.5370   -0.1120    0.0000 N   0  0
    3.4030    1.3880    0.0000 N   0  0
    5.1350   -2.6120    0.0000 C   0  0  1  0  0  0
    6.0010   -3.1120    0.0000 C   0  0
    6.8670   -2.6120    0.0000 C   0  0  2  0  0  0
    5.1350   -1.6120    0.0000 C   0  0
    6.0010   -1.1120    0.0000 C   0  0
    7.7330   -0.1120    0.0000 C   0  0  2  0  0  0
    7.7330   -1.1120    0.0000 C   0  0
    4.2690   -3.1120    0.0000 C   0  0
    7.7330   -3.1120    0.0000 C   0  0
    6.8670    0.3880    0.0000 C   0  0
   11.2650    3.9080    0.0000 C   0  0  2  0  0  0
   10.3590    4.4220    0.0000 C   0  0
    9.4650    2.8880    0.0000 C   0  0
    9.4650    3.8880    0.0000 C   0  0
   11.2650    2.8670    0.0000 C   0  0
    8.5990    2.3880    0.0000 C   0  0
    6.0010   -0.1120    0.0000 C   0  0
   12.1290    4.4120    0.0000 C   0  0
    8.5990    4.3880    0.0000 C   0  0
    7.7330    2.8880    0.0000 C   0  0
    5.1350    0.3880    0.0000 C   0  0
    7.7330    3.8880    0.0000 C   0  0
    3.4030    0.3880    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1  8  1  0
  1 28  1  0
  2 19  2  0
  3 21  1  0
  4 21  2  0
  7 15  1  0
  7 17  1  0
  7 19  1  0
  8 18  1  0
  9 25  1  0
  9 27  1  0
 10 33  1  0
 10 35  2  0
 11 35  1  0
 12 35  1  0
 13 14  1  0
 13 16  1  0
 13 20  1  6
 14 15  1  0
 15 21  1  1
 16 17  1  0
 18 19  1  0
 18 22  1  6
 22 29  1  0
 23 24  1  0
 23 27  1  0
 23 30  1  1
 24 26  1  0
 25 26  2  0
 25 28  1  0
 26 31  1  0
 28 32  2  0
 29 33  1  0
 31 34  2  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00278

> <Synonyms>
Argatroban

> <Origin>
Drug

> <PreferredName>
Argatroban

> <Canonical_Smiles>
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3C[C@@H](C)CNc23

> <MMDid>
35856

> <Molecular_Formula>
C23H36N6O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.24679

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    5.4640   -0.2500    0.0000 O   0  0
    5.4640    1.7500    0.0000 N   0  0
    3.7320   -0.2500    0.0000 N   0  0
    4.5980    1.2500    0.0000 C   0  0
    6.3300    1.2500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    7.1960    1.7500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    5.4640   -1.2500    0.0000 C   0  0
    2.0000   -1.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
  1  8  2  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  8  1  0
  5 11  1  0
  6 12  1  0
  7  9  2  0
  7 10  1  0
  9 13  1  0
  9 15  1  0
 10 14  2  0
 10 16  1  0
 13 17  2  0
 14 17  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00281
DB05291

> <Synonyms>
Lidocaine
lidocaine patch

> <Origin>
Drug
Drug

> <PreferredName>
Lidocaine

> <Canonical_Smiles>
CCN(CC)CC(=O)Nc1c(C)cccc1C

> <MMDid>
35857

> <Molecular_Formula>
C14H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.173213

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    1.7320    1.1690    0.0000 S   0  0
    0.0000    1.1760    0.0000 Na  0  3
    9.2460    4.9730    0.0000 O   0  0
    2.5960    0.6660    0.0000 O   0  0
    0.8680    1.6720    0.0000 O   0  0
    2.2350    2.0330    0.0000 O   0  0
    1.2290    0.3050    0.0000 O   0  5
    7.9890    2.7180    0.0000 C   0  0  2  0  0  0
    7.9890    3.7180    0.0000 C   0  0  2  0  0  0
    7.1230    2.2180    0.0000 C   0  0  1  0  0  0
    6.2570    2.7180    0.0000 C   0  0  2  0  0  0
    7.1230    4.2180    0.0000 C   0  0
    8.9350    2.4130    0.0000 C   0  0
    6.2570    3.7180    0.0000 C   0  0
    7.1390    1.1770    0.0000 C   0  0
    8.9350    4.0230    0.0000 C   0  0
    9.5190    3.2180    0.0000 C   0  0
    7.9890    4.7180    0.0000 C   0  0
    5.3470    2.2110    0.0000 C   0  0
    6.2410    0.6490    0.0000 C   0  0
    5.3390    1.1700    0.0000 C   0  0
    4.4200    2.7750    0.0000 C   0  0
    4.4040    0.6200    0.0000 C   0  0
    3.4720    2.2480    0.0000 C   0  0
    3.4640    1.1620    0.0000 C   0  0
  1  4  1  0
  1  5  2  0
  1  6  2  0
  1  7  1  0
  3 16  2  0
  4 25  1  0
  8  9  1  0
  8 10  1  0
  8 13  1  1
  9 12  1  6
  9 16  1  0
  9 18  1  1
 10 11  1  0
 10 15  1  6
 11 14  1  1
 11 19  1  0
 12 14  1  0
 13 17  1  0
 15 20  1  0
 16 17  1  0
 19 21  2  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  CHG  2   2   1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00286

> <Synonyms>
Conjugated Estrogens

> <Origin>
Drug

> <PreferredName>
Conjugated Estrogens

> <Canonical_Smiles>
[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

> <MMDid>
35858

> <Molecular_Formula>
C18H21NaO5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.100741

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   12.1380    4.4570    0.0000 F   0  0
   14.1380    4.4570    0.0000 F   0  0
   13.1380    5.4570    0.0000 F   0  0
    8.5860   -4.8910    0.0000 O   0  0
   11.4340   -2.8220    0.0000 O   0  0
    9.6740    0.4570    0.0000 O   0  0
   11.4060    1.4570    0.0000 O   0  0
    3.6940    0.3710    0.0000 O   0  0
    3.1590   -1.2770    0.0000 O   0  0
    8.8650   -3.1310    0.0000 C   0  0  2  0  0  0
    9.6740   -2.5430    0.0000 C   0  0  2  0  0  0
    9.1740   -4.0820    0.0000 C   0  0  2  0  0  0
   10.4830   -3.1310    0.0000 C   0  0  1  0  0  0
   10.1740   -4.0820    0.0000 C   0  0
    7.9140   -2.8220    0.0000 C   0  0
    9.6740   -1.5430    0.0000 C   0  0
    7.1710   -3.4910    0.0000 C   0  0
   10.5400   -1.0430    0.0000 C   0  0
   10.5400   -0.0430    0.0000 C   0  0  2  0  0  0
    6.2200   -3.1820    0.0000 C   0  0
    6.0120   -2.2040    0.0000 C   0  0
   11.4060    0.4570    0.0000 C   0  0
    5.0610   -1.8950    0.0000 C   0  0
    4.8530   -0.9160    0.0000 C   0  0
   12.2720    1.9570    0.0000 C   0  0
    3.9020   -0.6070    0.0000 C   0  0
   12.2720    2.9570    0.0000 C   0  0
   13.1380    1.4570    0.0000 C   0  0
    2.7430    0.6800    0.0000 C   0  0
   13.1380    3.4570    0.0000 C   0  0
   14.0040    1.9570    0.0000 C   0  0
   14.0040    2.9570    0.0000 C   0  0
    2.0000    0.0110    0.0000 C   0  0
    2.5350    1.6580    0.0000 C   0  0
   13.1380    4.4570    0.0000 C   0  0
  1 35  1  0
  2 35  1  0
  3 35  1  0
 12  4  1  6
 13  5  1  6
 19  6  1  1
  7 22  1  0
  7 25  1  0
  8 26  1  0
  8 29  1  0
  9 26  2  0
 10 11  1  0
 10 12  1  0
 10 15  1  6
 11 13  1  0
 11 16  1  1
 12 14  1  0
 13 14  1  0
 15 17  1  0
 16 18  2  0
 17 20  2  0
 18 19  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 27 30  1  0
 28 31  2  0
 29 33  1  0
 29 34  1  0
 30 32  2  0
 30 35  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00287

> <Synonyms>
Travoprost

> <Origin>
Drug

> <PreferredName>
Travoprost

> <Canonical_Smiles>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc2cccc(c2)C(F)(F)F

> <MMDid>
35859

> <Molecular_Formula>
C26H35F3O6

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.2385746

$$$$

  SciTegic01210910592D

 36 41  0  0  1  0            999 V2000
    8.1530    1.7640    0.0000 F   0  0
    5.0440   -0.9500    0.0000 O   0  0
    5.6960   -2.4110    0.0000 O   0  0
    7.6290    2.3240    0.0000 O   0  0
    5.2600    0.8730    0.0000 O   0  0
    3.6650    0.3520    0.0000 O   0  0
   12.1030    2.9680    0.0000 O   0  0
    2.4200   -0.8520    0.0000 O   0  0
    6.7630   -0.1760    0.0000 C   0  0  1  0  0  0
    7.6290   -0.6760    0.0000 C   0  0  2  0  0  0
    6.0260   -0.8430    0.0000 C   0  0  1  0  0  0
    8.4950   -0.1760    0.0000 C   0  0  1  0  0  0
    6.4310   -1.7510    0.0000 C   0  0  1  0  0  0
    8.4950    0.8240    0.0000 C   0  0  1  0  0  0
    7.4200   -1.6480    0.0000 C   0  0
    6.7630    0.8240    0.0000 C   0  0
    7.6290    1.3240    0.0000 C   0  0  2  0  0  0
    9.3890    1.3590    0.0000 C   0  0  1  0  0  0
    9.3890   -0.7110    0.0000 C   0  0
    6.1200    0.5900    0.0000 C   0  0
    4.8400   -1.9170    0.0000 C   0  0
    5.3310   -0.1240    0.0000 C   0  0
   10.2950   -0.1970    0.0000 C   0  0
   10.2950    0.8450    0.0000 C   0  0
    4.6330   -2.8950    0.0000 C   0  0
    3.9730   -1.4170    0.0000 C   0  0
    8.7400    2.1200    0.0000 C   0  0
    9.3640    2.4430    0.0000 C   0  0
    3.6380   -3.0000    0.0000 C   0  0
    3.2310   -2.0870    0.0000 C   0  0
    4.3610   -0.3670    0.0000 C   0  0
   11.2390    1.3800    0.0000 C   0  0
   10.2950    3.0000    0.0000 C   0  0
   11.2390    2.4650    0.0000 C   0  0
    2.6950    0.1090    0.0000 C   0  0
    2.0000    0.8280    0.0000 C   0  0
 14  1  1  1
 11  2  1  1
  2 21  1  0
 13  3  1  1
  3 21  1  0
 17  4  1  6
  5 22  2  0
  6 31  1  0
  6 35  1  0
  7 34  2  0
  8 35  2  0
  9 10  1  0
  9 11  1  0
  9 16  1  1
  9 20  1  6
 10 12  1  0
 10 15  1  6
 11 13  1  0
 11 22  1  6
 12 14  1  0
 12 19  1  1
 13 15  1  0
 14 17  1  6
 14 18  1  0
 16 17  1  0
 18 24  1  0
 18 27  1  6
 18 28  1  1
 19 23  1  0
 21 25  1  0
 21 26  1  0
 22 31  1  0
 23 24  1  0
 24 32  2  0
 25 29  1  0
 26 30  1  0
 28 33  2  0
 29 30  1  0
 32 34  1  0
 33 34  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00288

> <Synonyms>
Amcinonide

> <Origin>
Drug

> <PreferredName>
Amcinonide

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]24C

> <MMDid>
35860

> <Molecular_Formula>
C28H35FO7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.2366832

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    3.7320   -0.2500    0.0000 O   0  0
    7.1960   -0.2500    0.0000 N   0  0
    4.5980    0.2500    0.0000 C   0  0  2  0  0  0
    5.4640   -0.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    3.7320    2.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    8.0620    0.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    2.0000   -1.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
  1  3  1  0
  1  7  1  0
  2  6  1  0
  2 15  1  0
  3  4  1  1
  3  5  1  0
  4  6  1  0
  5  8  2  0
  5  9  1  0
  7 10  2  0
  7 13  1  0
  8 11  1  0
  9 12  2  0
 10 16  1  0
 10 17  1  0
 11 14  2  0
 12 14  1  0
 13 18  2  0
 16 19  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00289

> <Synonyms>
Atomoxetine

> <Origin>
Drug

> <PreferredName>
Atomoxetine

> <Canonical_Smiles>
CNCC[C@@H](Oc1ccccc1C)c2ccccc2

> <MMDid>
35861

> <Molecular_Formula>
C17H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.162314

$$$$

  SciTegic01210910592D

 96101  0  0  1  0            999 V2000
    8.1000    6.0570    0.0000 S   0  0
    5.7060    4.0220    0.0000 S   0  0
    2.7880   -1.6660    0.0000 S   0  3
   20.2760    0.1620    0.0000 O   0  0
   19.4100   -2.3380    0.0000 O   0  0
   22.0080    0.1620    0.0000 O   0  0
   18.5440   -0.8380    0.0000 O   0  0
   22.0080   -0.8380    0.0000 O   0  0
   22.0080   -2.8380    0.0000 O   0  0
   22.0080    3.1620    0.0000 O   0  0
   20.2760    2.1620    0.0000 O   0  0
   23.7400    2.1620    0.0000 O   0  0
   19.4100   -4.3380    0.0000 O   0  0
   23.7400   -0.8380    0.0000 O   0  0
   18.2430    0.8680    0.0000 O   0  0
   23.7400    3.1620    0.0000 O   0  0
   16.6570    4.1060    0.0000 O   0  0
   15.2480   -2.2980    0.0000 O   0  0
   15.0290    4.6980    0.0000 O   0  0
   12.7590    6.0570    0.0000 O   0  0
   11.7330    3.2380    0.0000 O   0  0
   12.2520   -5.4640    0.0000 O   0  0
   10.9250   -6.5780    0.0000 O   0  0
    6.6360    0.8230    0.0000 O   0  0
   15.9320   -0.4190    0.0000 N   0  0
   17.7760   -2.7800    0.0000 N   0  0
   16.6160    1.4610    0.0000 N   0  0
   16.2210   -3.2260    0.0000 N   0  0
   22.8740    4.6620    0.0000 N   0  0
   13.7020    3.5850    0.0000 N   0  0
   14.2630   -2.4720    0.0000 N   0  0
   12.6350   -1.8790    0.0000 N   0  0
   11.9510   -3.7590    0.0000 N   0  0
   12.3340   -0.1740    0.0000 N   0  0
   11.4320    4.9440    0.0000 N   0  0
   13.8800   -6.0570    0.0000 N   0  0
    9.9820   -4.1060    0.0000 N   0  0
    9.2980   -5.9850    0.0000 N   0  0
    8.3810    4.4640    0.0000 N   0  0
    6.8700    2.8990    0.0000 N   0  0
    4.9210    1.0640    0.0000 N   0  0
   20.2760   -0.8380    0.0000 C   0  0
   21.1420   -1.3380    0.0000 C   0  0
   21.1420   -2.3380    0.0000 C   0  0
   19.4100   -1.3380    0.0000 C   0  0
   21.1420    0.6620    0.0000 C   0  0
   20.2760   -2.8380    0.0000 C   0  0
   21.1420    1.6620    0.0000 C   0  0
   22.0080    2.1620    0.0000 C   0  0
   22.8740    1.6620    0.0000 C   0  0
   22.8740    0.6620    0.0000 C   0  0
   20.2760   -3.8380    0.0000 C   0  0
   17.5590   -1.0110    0.0000 C   0  0  2  0  0  0
   23.7400    0.1620    0.0000 C   0  0
   16.9160   -0.2450    0.0000 C   0  0  1  0  0  0
   17.2170   -1.9510    0.0000 C   0  0
   17.2580    0.6950    0.0000 C   0  0
   22.8740    3.6620    0.0000 C   0  0
   16.2560   -2.2260    0.0000 C   0  0
   16.9580    2.4000    0.0000 C   0  0  1  0  0  0
   16.3150    3.1660    0.0000 C   0  0  2  0  0  0
   15.5900   -1.3580    0.0000 C   0  0
   17.1610   -3.5680    0.0000 C   0  0
   15.3300    2.9930    0.0000 C   0  0  2  0  0  0
   17.9420    2.5740    0.0000 C   0  0
   14.6050   -1.5320    0.0000 C   0  0
   14.9880    2.0530    0.0000 C   0  0
   14.6870    3.7590    0.0000 C   0  0
   13.9620   -0.7660    0.0000 C   0  0
   13.0600    4.3510    0.0000 C   0  0  1  0  0  0
   13.2780   -2.6450    0.0000 C   0  0
   12.9770   -0.9400    0.0000 C   0  0
   13.4020    5.2910    0.0000 C   0  0  1  0  0  0
   14.3040    0.1740    0.0000 C   0  0
   12.9360   -3.5850    0.0000 C   0  0  2  0  0  0
   12.0750    4.1780    0.0000 C   0  0
   13.5790   -4.3510    0.0000 C   0  0
   14.3860    5.4640    0.0000 C   0  0
   11.6090   -4.6980    0.0000 C   0  0
   10.4470    4.7700    0.0000 C   0  0
   13.2370   -5.2910    0.0000 C   0  0
   10.6240   -4.8720    0.0000 C   0  0  1  0  0  0
    9.8040    5.5360    0.0000 C   0  0
   10.2820   -5.8120    0.0000 C   0  0
    8.8200    5.3620    0.0000 C   0  0
    7.3910    4.6030    0.0000 C   0  0
    7.2170    5.5880    0.0000 C   0  0
    6.6960    3.8830    0.0000 C   0  0
    5.9870    2.4290    0.0000 C   0  0
    5.2680    3.1240    0.0000 C   0  0
    5.8480    1.4390    0.0000 C   0  0
    4.7820    0.0740    0.0000 C   0  0
    3.8540   -0.3010    0.0000 C   0  0
    3.7150   -1.2910    0.0000 C   0  0
    2.0000   -1.0500    0.0000 C   0  0
    2.6490   -2.6560    0.0000 C   0  0
  1 85  1  0
  1 87  1  0
  2 88  1  0
  2 90  1  0
  3 94  1  0
  3 95  1  0
  3 96  1  0
  4 42  1  0
  4 46  1  0
  5 45  1  0
  5 47  1  0
  6 46  1  0
  6 51  1  0
  7 45  1  0
 53  7  1  1
  8 43  1  0
  9 44  1  0
 10 49  1  0
 10 58  1  0
 11 48  1  0
 12 50  1  0
 13 52  1  0
 14 54  1  0
 15 57  2  0
 16 58  2  0
 61 17  1  6
 18 62  2  0
 19 68  2  0
 20 73  1  0
 21 76  2  0
 22 81  2  0
 23 84  2  0
 24 91  2  0
 55 25  1  6
 25 62  1  0
 26 56  1  0
 26 63  1  0
 27 57  1  0
 27 60  1  0
 28 59  1  0
 28 63  2  0
 29 58  1  0
 30 68  1  0
 70 30  1  6
 31 66  2  0
 31 71  1  0
 32 71  2  0
 32 72  1  0
 75 33  1  6
 33 79  1  0
 34 72  1  0
 35 76  1  0
 35 80  1  0
 36 81  1  0
 82 37  1  1
 38 84  1  0
 39 85  2  0
 39 86  1  0
 40 88  2  0
 40 89  1  0
 41 91  1  0
 41 92  1  0
 42 43  1  0
 42 45  1  0
 43 44  1  0
 44 47  1  0
 46 48  1  0
 47 52  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 54  1  0
 53 55  1  0
 53 56  1  0
 55 57  1  0
 56 59  2  0
 60 61  1  0
 60 65  1  1
 61 64  1  0
 62 66  1  0
 64 67  1  6
 64 68  1  0
 66 69  1  0
 69 72  2  0
 69 74  1  0
 70 73  1  0
 70 76  1  0
 71 75  1  0
 73 78  1  6
 75 77  1  0
 77 81  1  0
 79 82  1  0
 80 83  1  0
 82 84  1  0
 83 85  1  0
 86 87  2  0
 86 88  1  0
 89 90  2  0
 89 91  1  0
 92 93  1  0
 93 94  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00290

> <Synonyms>
Bleomycin

> <Origin>
Drug

> <PreferredName>
Bleomycin

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4cnc[nH]4)C(=O)NCCc5nc(cs5)c6nc(cs
6)C(=O)NCCC[S+](C)C

> <MMDid>
35862

> <Molecular_Formula>
C55H84N17O21S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
1414.519535

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    9.9090    0.4160    0.0000 S   0  0
   14.7300   -1.6510    0.0000 O   0  0
   11.9810    0.6830    0.0000 O   0  0
   13.3240   -2.6630    0.0000 O   0  0
    3.7320   -0.9570    0.0000 O   0  0
   15.9600    1.0850    0.0000 O   0  0
   14.3810    1.7960    0.0000 O   0  0
    8.1300    0.5160    0.0000 N   0  0
   12.1550   -1.0410    0.0000 N   0  0
    3.7320    2.0430    0.0000 N   0  0
    2.8660    0.5430    0.0000 N   0  0
    7.2620    0.0190    0.0000 C   0  0
   13.1500   -0.9400    0.0000 C   0  0  1  0  0  0
    6.3980    0.5220    0.0000 C   0  0
   13.5600   -0.0280    0.0000 C   0  0
    8.9940    0.0120    0.0000 C   0  0
    4.5980    0.5430    0.0000 C   0  0
    5.4920    0.0090    0.0000 C   0  0
    4.5980    1.5430    0.0000 C   0  0
   14.5550    0.0730    0.0000 C   0  0
    6.3980    1.5640    0.0000 C   0  0
   10.5760   -0.3300    0.0000 C   0  0
    5.4920    2.0780    0.0000 C   0  0
   11.5700   -0.2290    0.0000 C   0  0
    8.1340    1.5160    0.0000 C   0  0
    9.0950   -0.9820    0.0000 C   0  0
   10.0720   -1.1940    0.0000 C   0  0
   13.7350   -1.7510    0.0000 C   0  0
    3.7320    0.0430    0.0000 C   0  0
    2.8660    1.5430    0.0000 C   0  0
   14.9660    0.9850    0.0000 C   0  0
    2.0000    2.0430    0.0000 C   0  0
  1 16  1  0
  1 22  1  0
  2 28  1  0
  3 24  2  0
  4 28  2  0
  5 29  2  0
  6 31  1  0
  7 31  2  0
  8 12  1  0
  8 16  1  0
  8 25  1  0
  9 13  1  0
  9 24  1  0
 10 19  1  0
 10 30  1  0
 11 29  1  0
 11 30  2  0
 12 14  1  0
 13 15  1  1
 13 28  1  0
 14 18  1  0
 14 21  2  0
 15 20  1  0
 16 26  2  0
 17 18  2  0
 17 19  1  0
 17 29  1  0
 19 23  2  0
 20 31  1  0
 21 23  1  0
 22 24  1  0
 22 27  2  0
 26 27  1  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00293

> <Synonyms>
Raltitrexed

> <Origin>
Drug

> <PreferredName>
Raltitrexed

> <Canonical_Smiles>
CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
35863

> <Molecular_Formula>
C21H22N4O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.126007

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
    8.0320    1.8850    0.0000 O   0  0
    2.0000   -2.4240    0.0000 O   0  0
    7.3930    0.6290    0.0000 C   0  0
    7.3930   -0.3710    0.0000 C   0  0
    6.5270   -0.8710    0.0000 C   0  0
    5.6610   -0.3710    0.0000 C   0  0
    8.3390    0.9330    0.0000 C   0  0  2  0  0  0
    8.3390   -0.6760    0.0000 C   0  0
    6.5270    1.1290    0.0000 C   0  0
    8.9230    0.1290    0.0000 C   0  0
    4.7510   -0.8780    0.0000 C   0  0
    5.6610    0.6290    0.0000 C   0  0
    6.5430   -1.9130    0.0000 C   0  0
    7.3930    1.6290    0.0000 C   0  0
    5.6450   -2.4410    0.0000 C   0  0
    4.7430   -1.9200    0.0000 C   0  0
    3.8240   -0.3140    0.0000 C   0  0
    6.5270    2.1290    0.0000 C   0  0
    9.1490    1.5200    0.0000 C   0  0
    4.7950    1.1290    0.0000 C   0  0
    2.8760   -0.8420    0.0000 C   0  0
    3.8080   -2.4700    0.0000 C   0  0
    2.8680   -1.9270    0.0000 C   0  0
    9.9590    2.1060    0.0000 C   0  0
  7  1  1  1
  2 23  2  0
  3  4  1  0
  3  7  1  0
  3  9  1  0
  3 14  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  5 13  1  0
  6 11  1  0
  6 12  1  0
  7 10  1  0
  7 19  1  6
  8 10  1  0
  9 12  1  0
 11 16  1  0
 11 17  1  0
 12 20  2  0
 13 15  1  0
 14 18  1  0
 15 16  1  0
 16 22  2  0
 17 21  1  0
 19 24  3  0
 21 23  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00294

> <Synonyms>
Etonogestrel

> <Origin>
Drug

> <PreferredName>
Etonogestrel

> <Canonical_Smiles>
CCC12CC(=C)C3C(CCC4=CC(=O)CCC34)C1CC[C@@]2(O)C#C

> <MMDid>
35864

> <Molecular_Formula>
C22H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.20893

$$$$

  SciTegic01210910592D

 21 25  0  0  1  0            999 V2000
    2.2310    0.0530    0.0000 O   0  0
    2.0000   -2.4020    0.0000 O   0  0
    2.0000    2.4020    0.0000 O   0  0
    6.1610   -0.9510    0.0000 N   0  0
    3.6900   -0.4760    0.0000 C   0  0  1  0  0  0
    4.5130   -0.9510    0.0000 C   0  0  2  0  0  0
    5.3370   -0.4760    0.0000 C   0  0  1  0  0  0
    2.8660   -0.9510    0.0000 C   0  0  2  0  0  0
    4.2390    0.2220    0.0000 C   0  0
    3.6900    0.4760    0.0000 C   0  0
    5.3370    0.4760    0.0000 C   0  0
    5.5920    0.2220    0.0000 C   0  0
    4.5130    0.9510    0.0000 C   0  0
    2.8660   -1.9020    0.0000 C   0  0  2  0  0  0
    4.5130   -1.9020    0.0000 C   0  0
    2.8660    0.9510    0.0000 C   0  0
    3.6900   -2.3780    0.0000 C   0  0
    6.8420   -1.6830    0.0000 C   0  0
    4.5130    1.9020    0.0000 C   0  0
    2.8660    1.9020    0.0000 C   0  0
    3.6900    2.3780    0.0000 C   0  0
  8  1  1  6
  1 16  1  0
 14  2  1  6
  3 20  1  0
  4  7  1  0
  4 12  1  0
  4 18  1  0
  5  6  1  0
  5  8  1  0
  5  9  1  1
  5 10  1  6
  6  7  1  0
  6 15  1  6
  7 11  1  1
  8 14  1  0
  9 12  1  0
 10 13  2  0
 10 16  1  0
 11 13  1  0
 13 19  1  0
 14 17  1  0
 15 17  2  0
 16 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00295

> <Synonyms>
Morphine

> <Origin>
Drug

> <PreferredName>
Morphine

> <Canonical_Smiles>
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35

> <MMDid>
35865

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    6.3300   -0.2500    0.0000 O   0  0
    4.5980    1.7500    0.0000 N   0  0
    4.5980   -0.2500    0.0000 N   0  0
    5.4640    1.2500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    2.8660    1.7500    0.0000 C   0  0
    2.0000    1.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    5.4640   -2.7500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    6.3300   -1.2500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    4.5980   -3.2500    0.0000 C   0  0
  1 10  2  0
  2  4  1  0
  2  6  1  0
  2  9  1  0
  3 10  1  0
  3 13  1  0
  4  5  1  0
  4 10  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 18  1  0
 15 17  2  0
 15 19  1  0
 16 20  2  0
 17 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00296

> <Synonyms>
Ropivacaine

> <Origin>
Drug

> <PreferredName>
Ropivacaine

> <Canonical_Smiles>
CCCN1CCCCC1C(=O)Nc2c(C)cccc2C

> <MMDid>
35866

> <Molecular_Formula>
C17H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.204513

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    7.5670   -2.6500    0.0000 P   0  0
    6.2780   -1.4930    0.0000 O   0  0
    8.5180   -2.3400    0.0000 O   0  0
    7.8780   -3.6010    0.0000 O   0  0
    6.6170   -2.9610    0.0000 O   0  0
    4.6780    0.6140    0.0000 N   0  0
    4.6780    2.2230    0.0000 N   0  0
    2.8660    0.4190    0.0000 N   0  0
    2.0000    1.9190    0.0000 N   0  0
    2.8660    3.4190    0.0000 N   0  0
    5.9670   -0.5430    0.0000 C   0  0  1  0  0  0
    4.9890   -0.3370    0.0000 C   0  0
    3.7320    0.9190    0.0000 C   0  0
    6.6350    0.2010    0.0000 C   0  0
    3.7320    1.9190    0.0000 C   0  0
    5.2620    1.4190    0.0000 C   0  0
    7.2570   -1.7000    0.0000 C   0  0
    2.8660    2.4190    0.0000 C   0  0
    2.0000    0.9190    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  1 17  1  0
  2 11  1  0
  2 17  1  0
  6 12  1  0
  6 13  1  0
  6 16  1  0
  7 15  1  0
  7 16  2  0
  8 13  2  0
  8 19  1  0
  9 18  1  0
  9 19  2  0
 10 18  1  0
 11 12  1  0
 11 14  1  1
 13 15  1  0
 15 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00300

> <Synonyms>
Tenofovir

> <Origin>
Drug

> <PreferredName>
Tenofovir

> <Canonical_Smiles>
C[C@H](Cn1cnc2c(N)ncnc12)OCP(=O)(O)O

> <MMDid>
35867

> <Molecular_Formula>
C9H14N5O4P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.078342

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    7.6570   -2.7610    0.0000 S   0  0
    3.4040   -3.9740    0.0000 O   0  0
    2.4380   -1.8050    0.0000 O   0  0
    7.3560   -4.7290    0.0000 O   0  0
    5.7090   -5.2640    0.0000 O   0  0
    7.4750    1.0890    0.0000 O   0  0
    7.0570    5.0670    0.0000 O   0  0
    6.3520    3.4840    0.0000 O   0  0
    5.1180   -3.2610    0.0000 N   0  0
    9.3590   -0.8130    0.0000 N   0  0
    9.1980    1.2700    0.0000 N   0  0
    5.1180   -2.2610    0.0000 C   0  0  1  0  0  0
    4.1100   -2.2570    0.0000 C   0  0  2  0  0  0
    6.0690   -1.9520    0.0000 C   0  0  2  0  0  0
    4.1100   -3.2650    0.0000 C   0  0
    6.6570   -2.7610    0.0000 C   0  0
    6.0690   -3.5700    0.0000 C   0  0
    3.4040   -1.5490    0.0000 C   0  0  1  0  0  0
    6.3780   -1.0010    0.0000 C   0  0
    8.1570   -1.8950    0.0000 C   0  0  1  0  0  0
    3.6650   -0.5830    0.0000 C   0  0
    7.7500   -0.9820    0.0000 C   0  0
    9.1510   -1.7910    0.0000 C   0  0
    6.3780   -4.5210    0.0000 C   0  0
    8.4930   -0.3130    0.0000 C   0  0  1  0  0  0
    8.3890    0.6820    0.0000 C   0  0
    9.0930    2.2640    0.0000 C   0  0
    8.1800    2.6710    0.0000 C   0  0
    9.9020    2.8520    0.0000 C   0  0
    8.0750    3.6660    0.0000 C   0  0
    9.7980    3.8460    0.0000 C   0  0
    8.8840    4.2530    0.0000 C   0  0
    7.1620    4.0720    0.0000 C   0  0
  1 16  1  0
 20  1  1  1
  2 15  2  0
 18  3  1  6
  4 24  1  0
  5 24  2  0
  6 26  2  0
  7 33  1  0
  8 33  2  0
 12  9  1  1
  9 15  1  0
  9 17  1  0
 10 23  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  6
 13 18  1  0
 14 16  1  0
 14 19  1  1
 16 17  2  0
 17 24  1  0
 18 21  1  0
 20 22  1  0
 20 23  1  0
 22 25  1  0
 25 26  1  1
 27 28  2  0
 27 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 30 33  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00303

> <Synonyms>
Ertapenem

> <Origin>
Drug

> <PreferredName>
Ertapenem

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)O

> <MMDid>
35868

> <Molecular_Formula>
C22H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.141323

$$$$

  SciTegic01210910592D

 55 63  0  0  1  0            999 V2000
    8.0780   -3.4080    0.0000 O   0  0
    6.8100   -5.3630    0.0000 O   0  0
    7.6620   -5.3650    0.0000 O   0  0
    8.1800    1.0820    0.0000 O   0  0
    6.5290   -0.2310    0.0000 O   0  0
    5.2440   -0.1860    0.0000 O   0  0
    9.6620    4.1460    0.0000 O   0  0
    4.3840   -3.1340    0.0000 N   0  0
    7.4630   -2.1340    0.0000 N   0  0
    8.8210   -4.0780    0.0000 N   0  0
    6.8860    4.3000    0.0000 N   0  0
    4.6680    1.1450    0.0000 N   0  0
    5.9240   -2.6340    0.0000 C   0  0  1  0  0  0
    5.2980   -3.3290    0.0000 C   0  0  2  0  0  0
    6.8380   -2.8280    0.0000 C   0  0  2  0  0  0
    5.5870   -4.2180    0.0000 C   0  0  1  0  0  0
    7.1270   -3.7180    0.0000 C   0  0  1  0  0  0
    5.5380   -1.5990    0.0000 C   0  0
    6.5010   -4.4120    0.0000 C   0  0  2  0  0  0
    6.2600   -1.0510    0.0000 C   0  0
    4.0950   -2.2460    0.0000 C   0  0
    5.8960   -5.1690    0.0000 C   0  0
    7.1740   -1.2450    0.0000 C   0  0
    4.9610   -4.9120    0.0000 C   0  0
    3.7580   -3.8290    0.0000 C   0  0
    4.0470   -4.7180    0.0000 C   0  0
    7.8700   -4.3870    0.0000 C   0  0
    5.9710   -0.1620    0.0000 C   0  0
    8.4140   -1.8250    0.0000 C   0  0
    7.8000   -0.5500    0.0000 C   0  0
    5.2270   -5.9120    0.0000 C   0  0
    6.5970    0.5330    0.0000 C   0  0
    7.5110    0.3390    0.0000 C   0  0
    6.2880    1.4840    0.0000 C   0  0  1  0  0  0
    7.2390    1.7930    0.0000 C   0  0
    5.3600    1.8590    0.0000 C   0  0
    7.7690    2.6410    0.0000 C   0  0  1  0  0  0
    5.9130    0.5570    0.0000 C   0  0
    8.6440    3.1620    0.0000 C   0  0
    7.6300    3.6310    0.0000 C   0  0
    4.8910    2.7420    0.0000 C   0  0
    8.6630    4.1810    0.0000 C   0  0  1  0  0  0
    7.8080    4.7350    0.0000 C   0  0
    5.0990    3.7200    0.0000 C   0  0
    5.8870    4.3350    0.0000 C   0  0
    3.9120    2.5660    0.0000 C   0  0
    9.1580    0.8740    0.0000 C   0  0
    3.7750    1.5820    0.0000 C   0  0
    9.1930    5.0290    0.0000 C   0  0
    3.1060    3.2160    0.0000 C   0  0
    2.8210    1.1780    0.0000 C   0  0
    8.7240    5.9120    0.0000 C   0  0
    7.6680   -0.0710    0.0000 C   0  0
    2.1430    2.8340    0.0000 C   0  0
    2.0000    1.8090    0.0000 C   0  0
 17  1  1  6
 19  2  1  6
  3 27  2  0
  4 33  1  0
  4 47  1  0
  5 38  1  0
  5 53  1  0
  6 38  2  0
 42  7  1  1
 14  8  1  6
  8 21  1  0
  8 25  1  0
 15  9  1  1
  9 23  1  0
  9 29  1  0
 10 27  1  0
 11 40  1  0
 11 43  1  0
 11 45  1  0
 12 36  1  0
 12 48  1  0
 13 14  1  0
 13 15  1  0
 13 18  1  6
 13 20  1  1
 14 16  1  0
 15 17  1  0
 16 19  1  0
 16 22  1  1
 16 24  1  6
 17 19  1  0
 17 27  1  1
 18 21  1  0
 20 23  2  0
 20 28  1  0
 22 31  1  0
 23 30  1  0
 24 26  2  0
 25 26  1  0
 28 32  2  0
 30 33  2  0
 32 33  1  0
 34 32  1  6
 34 35  1  0
 34 36  1  0
 34 38  1  1
 35 37  1  0
 36 41  2  0
 37 39  1  6
 37 40  1  0
 39 42  1  0
 41 44  1  0
 41 46  1  0
 42 43  1  0
 42 49  1  6
 44 45  1  0
 46 48  2  0
 46 50  1  0
 48 51  1  0
 49 52  1  0
 50 54  2  0
 51 55  2  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00309

> <Synonyms>
Vindesine

> <Origin>
Drug

> <PreferredName>
Vindesine

> <Canonical_Smiles>
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1

> <MMDid>
35869

> <Molecular_Formula>
C43H55N5O7

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.41015

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    7.9180    2.4530    0.0000 Cl  0  0
    8.1240    0.4630    0.0000 S   0  0
    4.3710    1.0590    0.0000 O   0  0
    4.9890   -2.4530    0.0000 O   0  0
    8.5320    1.3760    0.0000 O   0  0
    7.7160   -0.4500    0.0000 O   0  0
    5.2620   -0.6980    0.0000 N   0  0
    9.0370    0.0550    0.0000 N   0  0
    4.6780    0.1070    0.0000 C   0  0
    3.7320   -0.1980    0.0000 C   0  0
    5.4880    0.6940    0.0000 C   0  0
    3.7320   -1.1980    0.0000 C   0  0
    4.6780   -1.5020    0.0000 C   0  0
    6.4010    0.2850    0.0000 C   0  0
    2.8660    0.3020    0.0000 C   0  0
    5.3860    1.6880    0.0000 C   0  0
    7.2110    0.8720    0.0000 C   0  0
    2.8660   -1.6980    0.0000 C   0  0
    2.0000   -0.1980    0.0000 C   0  0
    6.1960    2.2750    0.0000 C   0  0
    7.1080    1.8660    0.0000 C   0  0
    2.0000   -1.1980    0.0000 C   0  0
  1 21  1  0
  2  5  2  0
  2  6  2  0
  2  8  1  0
  2 17  1  0
  3  9  1  0
  4 13  2  0
  7  9  1  0
  7 13  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 15  1  0
 11 14  2  0
 11 16  1  0
 12 13  1  0
 12 18  1  0
 14 17  1  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
 18 22  2  0
 19 22  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00310

> <Synonyms>
Chlorthalidone

> <Origin>
Drug

> <PreferredName>
Chlorthalidone

> <Canonical_Smiles>
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23

> <MMDid>
35870

> <Molecular_Formula>
C14H11ClN2O4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.01280671

$$$$

  SciTegic01210910592D

 93 95  0  0  1  0            999 V2000
    4.0010   13.8100    0.0000 O   0  0
    4.0010    0.0000    0.0000 O   0  0
    7.4650   14.8100    0.0000 O   0  0
    7.4650    1.0000    0.0000 O   0  0
    0.5370   16.8100    0.0000 O   0  0
    0.5370    3.0000    0.0000 O   0  0
    6.5990   18.3100    0.0000 O   0  0
    6.5990    4.5000    0.0000 O   0  0
    3.1350   19.3100    0.0000 O   0  0
    1.4030   19.3100    0.0000 O   0  0
    3.1350    5.5000    0.0000 O   0  0
    4.8670   21.3100    0.0000 O   0  0
    4.8670    7.5000    0.0000 O   0  0
    9.1970   17.8100    0.0000 O   0  0
    9.1970    4.0000    0.0000 O   0  0
    4.8670   17.0420    0.0000 N   0  0
    4.8670    3.2320    0.0000 N   0  0
    5.7330   14.8100    0.0000 N   0  0
    5.7330    1.0000    0.0000 N   0  0
    3.3670   17.9080    0.0000 N   0  0
    3.3670    4.0980    0.0000 N   0  0
    3.1350   15.3100    0.0000 N   0  0
    3.1350    1.5000    0.0000 N   0  0
    4.7090   18.8480    0.0000 N   0  0
    4.7090    5.0380    0.0000 N   0  0
    5.7330   16.8100    0.0000 N   0  0
    2.2690   16.8100    0.0000 N   0  0
    5.7330    3.0000    0.0000 N   0  0
    2.2690    3.0000    0.0000 N   0  0
    0.5370   14.8100    0.0000 N   0  0
    4.0010   17.8100    0.0000 N   0  0
    0.5370    1.0000    0.0000 N   0  0
    4.0010    4.0000    0.0000 N   0  0
    5.7330   19.8100    0.0000 N   0  0
    5.7330    6.0000    0.0000 N   0  0
    7.4650   22.8100    0.0000 N   0  0
    7.4650    9.0000    0.0000 N   0  0
    8.3310   16.3100    0.0000 N   0  0
    8.3310    2.5000    0.0000 N   0  0
    4.8670   25.3100    0.0000 N   0  0
    4.8670   11.5000    0.0000 N   0  0
   10.0630   16.3100    0.0000 N   0  0
   10.0630    2.5000    0.0000 N   0  0
    4.3670   16.1760    0.0000 C   0  0  1  0  0  0
    4.3670    2.3660    0.0000 C   0  0  1  0  0  0
    4.8670   15.3100    0.0000 C   0  0  1  0  0  0
    4.8670    1.5000    0.0000 C   0  0  1  0  0  0
    3.3670   16.1760    0.0000 C   0  0
    3.3670    2.3660    0.0000 C   0  0
    2.8670   17.0420    0.0000 C   0  0
    2.8670    3.2320    0.0000 C   0  0
    4.0010   14.8100    0.0000 C   0  0
    4.0010    1.0000    0.0000 C   0  0
    4.3670   17.9080    0.0000 C   0  0
    4.3670    4.0980    0.0000 C   0  0
    2.2690   14.8100    0.0000 C   0  0
    2.2690    1.0000    0.0000 C   0  0
    6.5990   15.3100    0.0000 C   0  0
    6.5990    1.5000    0.0000 C   0  0
    1.4030   15.3100    0.0000 C   0  0  1  0  0  0
    1.4030    1.5000    0.0000 C   0  0  1  0  0  0
    6.5990   16.3100    0.0000 C   0  0
    6.5990    2.5000    0.0000 C   0  0
    4.8670   18.3100    0.0000 C   0  0  1  0  0  0
    1.4030   16.3100    0.0000 C   0  0
    4.8670    4.5000    0.0000 C   0  0  1  0  0  0
    1.4030    2.5000    0.0000 C   0  0
    2.2690   17.8100    0.0000 C   0  0  2  0  0  0
    2.2690    4.0000    0.0000 C   0  0  2  0  0  0
    4.8670   19.3100    0.0000 C   0  0
    4.8670    5.5000    0.0000 C   0  0
    5.7330   17.8100    0.0000 C   0  0
    5.7330    4.0000    0.0000 C   0  0
    6.5990   22.3100    0.0000 C   0  0  1  0  0  0
    6.5990    8.5000    0.0000 C   0  0  1  0  0  0
    3.1350   18.3100    0.0000 C   0  0
    3.1350    4.5000    0.0000 C   0  0
    5.7330   22.8100    0.0000 C   0  0
    6.5990   21.3100    0.0000 C   0  0
    5.7330    9.0000    0.0000 C   0  0
    6.5990    7.5000    0.0000 C   0  0
    7.4650   16.8100    0.0000 C   0  0
    7.4650    3.0000    0.0000 C   0  0
    1.4030   18.3100    0.0000 C   0  0
    1.4030    4.5000    0.0000 C   0  0
    5.7330   23.8100    0.0000 C   0  0
    5.7330   20.8100    0.0000 C   0  0
    5.7330   10.0000    0.0000 C   0  0
    5.7330    7.0000    0.0000 C   0  0
    4.8670   24.3100    0.0000 C   0  0
    4.8670   10.5000    0.0000 C   0  0
    9.1970   16.8100    0.0000 C   0  0
    9.1970    3.0000    0.0000 C   0  0
  1 52  2  0
  2 53  2  0
  3 58  2  0
  4 59  2  0
  5 65  2  0
  6 67  2  0
  7 72  2  0
  8 73  2  0
  9 76  2  0
 10 84  1  0
 11 77  2  0
 12 87  2  0
 13 89  2  0
 14 92  2  0
 15 93  2  0
 44 16  1  1
 16 54  1  0
 45 17  1  1
 17 55  1  0
 46 18  1  6
 18 58  1  0
 47 19  1  6
 19 59  1  0
 20 50  1  0
 20 54  2  0
 21 51  1  0
 21 55  2  0
 22 52  1  0
 22 56  1  0
 23 53  1  0
 23 57  1  0
 24 54  1  0
 25 55  1  0
 26 62  1  0
 26 72  1  0
 27 65  1  0
 27 68  1  0
 28 63  1  0
 28 73  1  0
 29 67  1  0
 29 69  1  0
 60 30  1  6
 31 64  1  0
 31 76  1  0
 61 32  1  6
 33 66  1  0
 33 77  1  0
 34 70  1  0
 34 87  1  0
 35 71  1  0
 35 89  1  0
 74 36  1  6
 75 37  1  6
 38 82  1  0
 38 92  1  0
 39 83  1  0
 39 93  1  0
 40 90  1  0
 41 91  1  0
 42 92  1  0
 43 93  1  0
 44 46  1  0
 44 48  1  0
 45 47  1  0
 45 49  1  0
 46 52  1  0
 47 53  1  0
 48 50  1  0
 49 51  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 60 65  1  0
 61 67  1  0
 62 82  2  0
 63 83  2  0
 64 70  1  1
 64 72  1  0
 66 71  1  1
 66 73  1  0
 68 76  1  0
 68 84  1  1
 69 77  1  0
 69 85  1  1
 74 78  1  0
 74 79  1  0
 75 80  1  0
 75 81  1  0
 78 86  1  0
 79 87  1  0
 80 88  1  0
 81 89  1  0
 86 90  1  0
 88 91  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00314

> <Synonyms>
Capreomycin

> <Origin>
Drug

> <PreferredName>
Capreomycin

> <Canonical_Smiles>
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(=C/NC(=O)N)\NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)[C@H]2CCN=C(N)N2.NCCC[C@H](N)CC(=O)NC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(=C/NC
(=O)N)\NC3=O)[C@H]4CCN=C(N)N4

> <MMDid>
35871

> <Molecular_Formula>
C50H88N28O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
28

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1320.698397

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    9.2360   -1.5990    0.0000 S   0  0
    6.5720   -3.6200    0.0000 O   0  0
    8.8760   -4.9110    0.0000 O   0  0
   10.5240   -4.3760    0.0000 O   0  0
    5.3440   -2.4170    0.0000 O   0  0
    3.4880    0.6740    0.0000 O   0  0
    6.3870    1.4440    0.0000 O   0  0
    6.9090    3.3750    0.0000 O   0  0
    8.2850   -2.9080    0.0000 N   0  0
    6.5720   -1.1950    0.0000 N   0  0
    5.1600    0.2220    0.0000 N   0  0
    4.7150    1.8960    0.0000 N   0  0
    5.2370    3.8270    0.0000 N   0  0
    8.2850   -1.9080    0.0000 C   0  0  1  0  0  0
    9.8240   -2.4080    0.0000 C   0  0
    9.2360   -3.2170    0.0000 C   0  0  2  0  0  0
    7.2770   -1.9040    0.0000 C   0  0  1  0  0  0
    7.2770   -2.9120    0.0000 C   0  0
   10.6330   -1.8200    0.0000 C   0  0
   10.6330   -2.9960    0.0000 C   0  0
    9.5460   -4.1680    0.0000 C   0  0
    5.6050   -1.4520    0.0000 C   0  0
    4.8990   -0.7430    0.0000 C   0  0  1  0  0  0
    3.9330   -1.0000    0.0000 C   0  0
    4.4540    0.9310    0.0000 C   0  0
    3.6720   -1.9660    0.0000 C   0  0
    3.2270   -0.2920    0.0000 C   0  0
    4.0100    2.6040    0.0000 C   0  0
    4.2700    3.5700    0.0000 C   0  0
    5.6820    2.1530    0.0000 C   0  0
    2.7060   -2.2220    0.0000 C   0  0
    2.2610   -0.5480    0.0000 C   0  0
    5.9430    3.1180    0.0000 C   0  0
    5.4980    4.7920    0.0000 C   0  0
    2.0000   -1.5140    0.0000 C   0  0
    4.7920    5.5010    0.0000 C   0  0
 14  1  1  1
  1 15  1  0
  2 18  2  0
  3 21  1  0
  4 21  2  0
  5 22  2  0
  6 25  2  0
  7 30  2  0
  8 33  2  0
  9 14  1  0
  9 16  1  0
  9 18  1  0
 17 10  1  1
 10 22  1  0
 23 11  1  1
 11 25  1  0
 12 25  1  0
 12 28  1  0
 12 30  1  0
 13 29  1  0
 13 33  1  0
 13 34  1  0
 14 17  1  0
 15 16  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  6
 17 18  1  0
 22 23  1  0
 23 24  1  0
 24 26  2  0
 24 27  1  0
 26 31  1  0
 27 32  2  0
 28 29  1  0
 30 33  1  0
 31 35  2  0
 32 35  1  0
 34 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00319

> <Synonyms>
Piperacillin

> <Origin>
Drug

> <PreferredName>
Piperacillin

> <Canonical_Smiles>
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O

> <MMDid>
35872

> <Molecular_Formula>
C23H27N5O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.163121

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    5.0180    0.8580    0.0000 F   0  0
    8.0320    2.3480    0.0000 O   0  0
    4.7950    1.5920    0.0000 O   0  0
    9.0460    2.9780    0.0000 O   0  0
    2.0000   -1.9610    0.0000 O   0  0
    7.3930    1.0920    0.0000 C   0  0  1  0  0  0
    7.3930    0.0920    0.0000 C   0  0  2  0  0  0
    6.5270   -0.4080    0.0000 C   0  0  1  0  0  0
    5.6610    0.0920    0.0000 C   0  0  1  0  0  0
    8.3390    1.3960    0.0000 C   0  0  1  0  0  0
    6.5270    1.5920    0.0000 C   0  0
    5.6610    1.0920    0.0000 C   0  0  2  0  0  0
    8.3390   -0.2130    0.0000 C   0  0
    4.7510   -0.4150    0.0000 C   0  0  1  0  0  0
    8.9230    0.5920    0.0000 C   0  0
    6.5430   -1.4500    0.0000 C   0  0
    5.6450   -1.9780    0.0000 C   0  0  1  0  0  0
    7.3930    2.0920    0.0000 C   0  0
    4.7430   -1.4570    0.0000 C   0  0
    9.1490    1.9830    0.0000 C   0  0
    4.4160    0.5270    0.0000 C   0  0
    3.8240    0.1490    0.0000 C   0  0
    5.6490   -2.9780    0.0000 C   0  0
    3.8080   -2.0060    0.0000 C   0  0
    2.8760   -0.3790    0.0000 C   0  0
   10.0620    1.5740    0.0000 C   0  0
    2.8680   -1.4640    0.0000 C   0  0
  9  1  1  6
 10  2  1  6
 12  3  1  1
  4 20  2  0
  5 27  2  0
  6  7  1  0
  6 10  1  0
  6 11  1  6
  6 18  1  1
  7  8  1  0
  7 13  1  1
  8  9  1  0
  8 16  1  6
  9 12  1  0
  9 14  1  0
 10 15  1  0
 10 20  1  1
 11 12  1  0
 13 15  1  0
 14 19  1  0
 14 21  1  1
 14 22  1  6
 16 17  1  0
 17 19  1  0
 17 23  1  6
 19 24  2  0
 20 26  1  0
 22 25  2  0
 24 27  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00324

> <Synonyms>
Fluorometholone

> <Origin>
Drug

> <PreferredName>
Fluorometholone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
35873

> <Molecular_Formula>
C22H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.2049882

$$$$

  SciTegic01210910592D

 13  6  0  0  0  0            999 V2000
    3.7320    0.2500    0.0000 Fe  0  0
    4.5980    1.7500    0.0000 O   0  0
    3.7320    1.2500    0.0000 N   0  5
    5.4640    1.2500    0.0000 N   0  0
    2.0000   -0.7500    0.0000 N   0  0
    2.0000    1.2500    0.0000 N   0  0
    3.7320   -1.7500    0.0000 N   0  0
    5.4640   -0.7500    0.0000 N   0  0
    4.5980    0.7500    0.0000 C   0  5
    2.8660   -0.2500    0.0000 C   0  5
    2.8660    0.7500    0.0000 C   0  5
    3.7320   -0.7500    0.0000 C   0  5
    4.5980   -0.2500    0.0000 C   0  5
  2  3  2  0
  4  9  3  0
  5 10  3  0
  6 11  3  0
  7 12  3  0
  8 13  3  0
M  CHG  6   3  -1   9  -1  10  -1  11  -1  12  -1  13  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00325

> <Synonyms>
Nitroprusside

> <Origin>
Drug

> <PreferredName>
Nitroprusside

> <Canonical_Smiles>
[Fe+4].[N-]=O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

> <MMDid>
35874

> <Molecular_Formula>
C5FeN6O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
213.9518758

$$$$

  SciTegic01210910592D

 31 28  0  0  1  0            999 V2000
    8.3310    1.8100    0.0000 Ca  0  2
    4.0010    0.3100    0.0000 O   0  0
    3.1350    2.8100    0.0000 O   0  0
   12.6610    0.3100    0.0000 O   0  0
   13.5270    2.8100    0.0000 O   0  0
    4.8670    2.8100    0.0000 O   0  0
   11.7950    2.8100    0.0000 O   0  0
    2.2690    0.3100    0.0000 O   0  0
   14.3930    0.3100    0.0000 O   0  0
    5.7330    0.3100    0.0000 O   0  0
   10.9290    0.3100    0.0000 O   0  0
    0.5370    1.3100    0.0000 O   0  0
   16.1250    1.3100    0.0000 O   0  0
    7.4650    1.3100    0.0000 O   0  5
    6.5990    2.8100    0.0000 O   0  0
    9.1970    1.3100    0.0000 O   0  5
   10.0630    2.8100    0.0000 O   0  0
    4.0010    1.3100    0.0000 C   0  0  1  0  0  0
    3.1350    1.8100    0.0000 C   0  0  1  0  0  0
   12.6610    1.3100    0.0000 C   0  0  1  0  0  0
   13.5270    1.8100    0.0000 C   0  0  1  0  0  0
    4.8670    1.8100    0.0000 C   0  0  2  0  0  0
   11.7950    1.8100    0.0000 C   0  0  2  0  0  0
    2.2690    1.3100    0.0000 C   0  0  1  0  0  0
   14.3930    1.3100    0.0000 C   0  0  1  0  0  0
    5.7330    1.3100    0.0000 C   0  0
   10.9290    1.3100    0.0000 C   0  0
    1.4030    1.8100    0.0000 C   0  0
   15.2590    1.8100    0.0000 C   0  0
    6.5990    1.8100    0.0000 C   0  0
   10.0630    1.8100    0.0000 C   0  0
 18  2  1  1
 19  3  1  1
 20  4  1  6
 21  5  1  6
 22  6  1  1
 23  7  1  6
 24  8  1  6
 25  9  1  1
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 30  2  0
 16 31  1  0
 17 31  2  0
 18 19  1  0
 18 22  1  0
 19 24  1  0
 20 21  1  0
 20 23  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
M  CHG  3   1   2  14  -1  16  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00326

> <Synonyms>
Calcium Gluceptate

> <Origin>
Drug

> <PreferredName>
Calcium Gluceptate

> <Canonical_Smiles>
[Ca+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)[O-]

> <MMDid>
35875

> <Molecular_Formula>
C14H26CaO16

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.0846812

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    2.5370   -0.2500    0.0000 O   0  0
   10.3310    0.2500    0.0000 O   0  0
    5.1350    0.2500    0.0000 N   0  0
    7.7330   -0.2500    0.0000 N   0  0
    4.2690   -0.2500    0.0000 C   0  0
    8.5990    0.2500    0.0000 C   0  0
    6.0010   -0.2500    0.0000 C   0  0
    6.8670    0.2500    0.0000 C   0  0
    4.2690   -1.2500    0.0000 C   0  0
    8.5990    1.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
    9.4650   -0.2500    0.0000 C   0  0
    3.4030   -1.7500    0.0000 C   0  0
    9.4650    1.7500    0.0000 C   0  0
  1 11  1  0
  2 12  1  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
  4  8  1  0
  5  9  1  0
  5 11  1  0
  6 10  1  0
  6 12  1  0
  7  8  1  0
  9 13  1  0
 10 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00330

> <Synonyms>
Ethambutol

> <Origin>
Drug

> <PreferredName>
Ethambutol

> <Canonical_Smiles>
CCC(CO)NCCNC(CC)CO

> <MMDid>
35876

> <Molecular_Formula>
C10H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.183778

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    6.0010    0.4050    0.0000 N   0  0
    4.2690    0.4050    0.0000 N   0  0
    5.1350   -1.0950    0.0000 N   0  0
    2.5370    0.4050    0.0000 N   0  0
    3.4030   -1.0950    0.0000 N   0  0
    6.8670   -0.0950    0.0000 C   0  0
    6.0010    1.4050    0.0000 C   0  0
    5.1350   -0.0950    0.0000 C   0  0
    3.4030   -0.0950    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  8  1  0
  2  9  2  0
  3  8  2  0
  4  9  1  0
  5  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00331

> <Synonyms>
Metformin

> <Origin>
Drug

> <PreferredName>
Metformin

> <Canonical_Smiles>
CN(C)C(=N)N=C(N)N

> <MMDid>
35877

> <Molecular_Formula>
C4H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.101445

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    5.1350   -0.1840    0.0000 O   0  0
    6.0010   -1.6840    0.0000 O   0  0
    2.5370   -1.6840    0.0000 O   0  0
    7.9720    3.1010    0.0000 N   0  3
    8.7090    2.1190    0.0000 C   0  0  2  0  0  0
    8.4500    1.1530    0.0000 C   0  0  2  0  0  0
   10.5400    1.3600    0.0000 C   0  0
   10.2820    0.3940    0.0000 C   0  0
    6.1060    1.3110    0.0000 C   0  0
    6.9150   -0.0900    0.0000 C   0  0
    8.0760    4.0960    0.0000 C   0  0
    6.0010    0.3160    0.0000 C   0  0
    7.0580    3.5080    0.0000 C   0  0
    7.2680    4.6840    0.0000 C   0  0
    8.9900    4.5030    0.0000 C   0  0
    5.1350   -1.1840    0.0000 C   0  0
    4.2690   -1.6840    0.0000 C   0  0
    3.4030   -1.1840    0.0000 C   0  0
    4.2690   -2.6840    0.0000 C   0  0
    3.4030   -3.1840    0.0000 C   0  0
    5.1350   -3.1840    0.0000 C   0  0
    3.4030   -4.1840    0.0000 C   0  0
    5.1350   -4.1840    0.0000 C   0  0
    4.2690   -4.6840    0.0000 C   0  0
  1 12  1  0
  1 16  1  0
  2 16  2  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  4 11  1  0
  4 13  1  0
  5  7  1  0
  5  9  1  6
  6  8  1  6
  6 10  1  0
  7  8  1  0
  9 12  1  0
 10 12  1  0
 11 14  1  0
 11 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00332

> <Synonyms>
Ipratropium

> <Origin>
Drug

> <PreferredName>
Ipratropium

> <Canonical_Smiles>
CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
35878

> <Molecular_Formula>
C20H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
332.223118

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    3.7230   -2.8280    0.0000 S   0  0
    4.5450    0.3380    0.0000 N   0  0
    3.6770    2.1390    0.0000 N   0  0
    5.9790   -0.5640    0.0000 N   0  0
    5.4790   -2.7540    0.0000 N   0  0
    3.5480    0.4120    0.0000 C   0  0
    5.1080    1.1640    0.0000 C   0  0
    3.1140    1.3130    0.0000 C   0  0
    4.6740    2.0650    0.0000 C   0  0
    4.9790   -0.5640    0.0000 C   0  0
    4.3550   -1.3450    0.0000 C   0  0
    3.2430    3.0400    0.0000 C   0  0
    4.5780   -2.3200    0.0000 C   0  0
    6.6020   -1.3450    0.0000 C   0  0
    3.3650   -1.2590    0.0000 C   0  0
    6.3800   -2.3200    0.0000 C   0  0
    2.9750   -2.1730    0.0000 C   0  0
    7.5930   -1.0230    0.0000 C   0  0
    7.1320   -3.0400    0.0000 C   0  0
    2.0000   -2.3960    0.0000 C   0  0
    8.3620   -1.7260    0.0000 C   0  0
    8.1300   -2.7410    0.0000 C   0  0
  1 13  1  0
  1 17  1  0
  2  6  1  0
  2  7  1  0
  2 10  1  0
  3  8  1  0
  3  9  1  0
  3 12  1  0
  4 10  1  0
  4 14  1  0
  5 13  2  0
  5 16  1  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 11 13  1  0
 11 15  1  0
 14 16  2  0
 14 18  1  0
 15 17  2  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00334

> <Synonyms>
Olanzapine

> <Origin>
Drug

> <PreferredName>
Olanzapine

> <Canonical_Smiles>
CN1CCN(CC1)C2=C3C=C(C)SC3=Nc4ccccc4N2

> <MMDid>
35879

> <Molecular_Formula>
C17H20N4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.140867

$$$$

  SciTegic01210910592D

 56 59  0  0  1  0            999 V2000
   11.4250   -1.2280    0.0000 Cl  0  0
    7.4330   -1.4760    0.0000 O   0  0
    6.0060   -2.9030    0.0000 O   0  0
    4.8540   -2.3470    0.0000 O   0  0
    7.1750   -0.5100    0.0000 O   0  0
    7.0340    1.4560    0.0000 O   0  0
    8.3990   -0.3200    0.0000 O   0  0
   11.7720    0.7410    0.0000 O   0  0
   10.6320   -0.0440    0.0000 O   0  0
    4.9600    3.3960    0.0000 O   0  0
    7.9000    1.9560    0.0000 O   0  0
    3.5700    3.4560    0.0000 O   0  0
    9.6320    0.9560    0.0000 N   0  0
    6.4680   -1.2170    0.0000 C   0  0  1  0  0  0
    8.4150   -1.7470    0.0000 C   0  0  2  0  0  0
    6.7190   -2.2010    0.0000 C   0  0  2  0  0  0
    7.6990   -2.4680    0.0000 C   0  0
    8.1410   -0.7690    0.0000 C   0  0  2  0  0  0
    5.7600   -1.9240    0.0000 C   0  0  2  0  0  0
    4.7940   -1.6650    0.0000 C   0  0
    4.5360   -0.6990    0.0000 C   0  0  2  0  0  0
    9.3830   -1.9980    0.0000 C   0  0
    9.1060   -1.0280    0.0000 C   0  0
    9.1270    0.7000    0.0000 C   0  0  1  0  0  0
    8.7660    1.4560    0.0000 C   0  0  1  0  0  0
   10.0660    1.0420    0.0000 C   0  0
    8.9530   -0.2850    0.0000 C   0  0
   10.8320    0.3990    0.0000 C   0  0  2  0  0  0
    3.5700   -0.9580    0.0000 C   0  0
    9.6320   -0.0440    0.0000 C   0  0
    9.7190   -0.9280    0.0000 C   0  0
   10.6590   -0.5860    0.0000 C   0  0  2  0  0  0
    8.7660    2.4560    0.0000 C   0  0
   10.4980    1.4560    0.0000 C   0  0
    7.0340    2.4560    0.0000 C   0  0  1  0  0  0
    6.1680    2.9560    0.0000 C   0  0  1  0  0  0
    9.6320    2.9560    0.0000 C   0  0
   10.4980    2.4560    0.0000 C   0  0
    4.1130   -1.6060    0.0000 C   0  0
    8.3610    1.3430    0.0000 C   0  0
    7.3760    1.5160    0.0000 C   0  0
    5.3020    2.4560    0.0000 C   0  0  2  0  0  0
    7.9000    0.9560    0.0000 C   0  0
    2.8630   -0.2510    0.0000 C   0  0
    6.2580   -3.8710    0.0000 C   0  0
    4.7670   -3.3430    0.0000 C   0  0
    4.4360    2.9560    0.0000 C   0  0
    3.5700    1.4560    0.0000 C   0  0  2  0  0  0
    7.0340    3.4560    0.0000 C   0  0
    2.8630    0.7490    0.0000 C   0  0
    6.7330    0.7500    0.0000 C   0  0
    3.5700    2.4560    0.0000 C   0  0
    2.5210    0.6890    0.0000 C   0  0
    2.5740    1.3690    0.0000 C   0  0
   12.5380    0.0980    0.0000 C   0  0
    2.0000    2.1880    0.0000 C   0  0
 32  1  1  1
 14  2  1  1
  2 18  1  0
 16  3  1  6
  3 45  1  0
 19  4  1  1
  4 46  1  0
 18  5  1  6
  6 35  1  0
  6 43  1  0
  7 23  2  0
 28  8  1  1
  8 55  1  0
  9 30  2  0
 10 42  1  0
 11 43  2  0
 12 52  2  0
 13 25  1  0
 13 30  1  0
 13 34  1  0
 14 16  1  0
 14 19  1  0
 15 17  1  0
 15 18  1  0
 15 22  1  6
 16 17  1  0
 18 23  1  1
 19 20  1  0
 20 21  1  0
 21 29  1  1
 21 39  1  0
 23 30  1  0
 24 26  1  0
 24 27  1  0
 24 40  1  1
 25 33  1  6
 25 43  1  0
 26 28  1  0
 27 31  1  0
 28 32  1  0
 29 44  1  0
 31 32  1  0
 33 37  1  0
 34 38  1  0
 35 36  1  0
 35 41  1  1
 36 42  1  0
 36 49  1  1
 37 38  1  0
 40 41  2  0
 41 51  1  0
 42 47  1  6
 44 50  2  0
 44 53  1  0
 47 52  1  0
 48 50  1  1
 48 52  1  0
 48 54  1  0
 54 56  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00337

> <Synonyms>
Pimecrolimus

> <Origin>
Drug

> <PreferredName>
Pimecrolimus

> <Canonical_Smiles>
CC[C@@H]1\C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@H](Cl)[C@@H](C4)OC)\C

> <MMDid>
35880

> <Molecular_Formula>
C43H68ClNO11

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.44809171

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    4.6660   -2.9830    0.0000 S   0  0
    6.3980    2.0170    0.0000 N   0  0
    5.5320    0.5170    0.0000 C   0  0
    4.6660    0.0170    0.0000 C   0  0
    6.3980    0.0170    0.0000 C   0  0
    5.5320    1.5170    0.0000 C   0  0
    4.6660   -0.9830    0.0000 C   0  0
    7.2640    0.5170    0.0000 C   0  0
    7.2640    1.5170    0.0000 C   0  0
    3.8000   -1.4830    0.0000 C   0  0
    5.5320   -1.4830    0.0000 C   0  0
    6.3980    3.0170    0.0000 C   0  0
    3.8000   -2.4830    0.0000 C   0  0
    5.5320   -2.4830    0.0000 C   0  0
    2.9060   -0.9480    0.0000 C   0  0
    6.4260   -0.9480    0.0000 C   0  0
    2.9060   -3.0170    0.0000 C   0  0
    6.4260   -3.0170    0.0000 C   0  0
    2.0000   -1.4620    0.0000 C   0  0
    7.3320   -1.4620    0.0000 C   0  0
    2.0000   -2.5040    0.0000 C   0  0
    7.3320   -2.5040    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
  2  6  1  0
  2  9  1  0
  2 12  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  7 10  1  0
  7 11  1  0
  8  9  1  0
 10 13  2  0
 10 15  1  0
 11 14  2  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
 18 22  2  0
 19 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00340

> <Synonyms>
Metixene

> <Origin>
Drug

> <PreferredName>
Metixene

> <Canonical_Smiles>
CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1

> <MMDid>
35881

> <Molecular_Formula>
C20H23NS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.15512

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
    3.4780    2.0480    0.0000 O   0  0
    4.4490   -0.4460    0.0000 O   0  0
   14.0410   -0.9700    0.0000 O   0  0
   14.0410    1.0780    0.0000 O   0  0
    5.3150    1.0540    0.0000 N   0  0
    8.7790    1.0540    0.0000 N   0  0
   10.5110    1.0540    0.0000 N   0  0
    9.6450   -0.4460    0.0000 N   0  0
   10.5110   -1.9460    0.0000 N   0  0
    3.5830    1.0540    0.0000 C   0  0
    2.6690    0.6470    0.0000 C   0  0
    2.0000    1.3900    0.0000 C   0  0
    2.5000    2.2560    0.0000 C   0  0
    4.4490    0.5540    0.0000 C   0  0
    6.1810    0.5540    0.0000 C   0  0
    7.0470    1.0540    0.0000 C   0  0
    7.9130    0.5540    0.0000 C   0  0
    9.6450    0.5540    0.0000 C   0  0
    8.7790    2.0540    0.0000 C   0  0
   11.3770   -0.4460    0.0000 C   0  0
   11.3770    0.5540    0.0000 C   0  0
   10.5110   -0.9460    0.0000 C   0  0
   12.2710   -0.9810    0.0000 C   0  0
   12.2710    1.0880    0.0000 C   0  0
   13.1770   -0.4670    0.0000 C   0  0
   13.1770    0.5750    0.0000 C   0  0
   14.0370   -1.9700    0.0000 C   0  0
   14.0370    2.0780    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  2 14  2  0
  3 25  1  0
  3 27  1  0
  4 26  1  0
  4 28  1  0
  5 14  1  0
  5 15  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 18  1  0
  7 21  2  0
  8 18  2  0
  8 22  1  0
  9 22  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 15 16  1  0
 16 17  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00346

> <Synonyms>
Alfuzosin

> <Origin>
Drug

> <PreferredName>
Alfuzosin

> <Canonical_Smiles>
COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3

> <MMDid>
35882

> <Molecular_Formula>
C19H27N5O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.206305

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    4.5980   -3.5000    0.0000 F   0  0
    5.5980   -2.5000    0.0000 F   0  0
    3.5980   -2.5000    0.0000 F   0  0
    6.3300    0.5000    0.0000 O   0  0
    4.5980    3.5000    0.0000 O   0  0
    3.7320    2.0000    0.0000 O   0  0
    2.0000    0.0000    0.0000 O   0  5
    2.8660    1.5000    0.0000 O   0  0
    2.8660    0.5000    0.0000 N   0  3
    5.4640    2.0000    0.0000 C   0  0
    7.1960    3.0000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
    6.3300    1.5000    0.0000 C   0  0
    5.4640    3.0000    0.0000 C   0  0
    4.5980    1.5000    0.0000 C   0  0
    4.5980    0.5000    0.0000 C   0  0
    3.7320    0.0000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
  4 14  2  0
  5 15  2  0
  6 16  2  0
  7  9  1  0
  8  9  2  0
  9 18  1  0
 10 14  1  0
 10 15  1  0
 10 16  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 21  1  0
 19 22  2  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
M  CHG  2   7  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00348

> <Synonyms>
Nitisinone

> <Origin>
Drug

> <PreferredName>
Nitisinone

> <Canonical_Smiles>
[O-][N+](=O)c1cc(ccc1C(=O)C2C(=O)CCCC2=O)C(F)(F)F

> <MMDid>
35883

> <Molecular_Formula>
C14H10F3NO5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.0511086

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    4.2690    1.8100    0.0000 S   0  0
    4.2690   -1.1900    0.0000 N   0  0
    6.0810    0.6150    0.0000 N   0  0
    6.0810   -0.9950    0.0000 N   0  0
    3.4030    0.3100    0.0000 N   0  0
    2.5370   -1.1900    0.0000 N   0  0
    5.1350    0.3100    0.0000 C   0  0
    5.1350   -0.6900    0.0000 C   0  0
    4.2690    0.8100    0.0000 C   0  0
    3.4030   -0.6900    0.0000 C   0  0
    6.6650   -0.1900    0.0000 C   0  0
  1  9  2  0
  2  8  1  0
  2 10  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 11  2  0
  5  9  1  0
  5 10  2  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00352

> <Synonyms>
Thioguanine

> <Origin>
Drug

> <PreferredName>
Thioguanine

> <Canonical_Smiles>
NC1=NC(=S)c2[nH]cnc2N1

> <MMDid>
35884

> <Molecular_Formula>
C5H5N5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.026566

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    3.7400    0.2680    0.0000 O   0  0
    2.8600    3.7650    0.0000 O   0  0
    7.2720    0.2680    0.0000 N   0  0
    8.4540   -3.8480    0.0000 N   0  0
    4.6000    1.7720    0.0000 N   0  0
    7.2560   -0.7730    0.0000 C   0  0  1  0  0  0
    6.3900   -1.2730    0.0000 C   0  0
    8.1220   -1.2730    0.0000 C   0  0
    5.4720    0.2750    0.0000 C   0  0  1  0  0  0
    6.3740    0.7960    0.0000 C   0  0
    8.1220   -2.2730    0.0000 C   0  0
    6.3900   -2.2730    0.0000 C   0  0
    7.2560   -2.7730    0.0000 C   0  0
    5.4800   -0.7660    0.0000 C   0  0
    7.2720   -3.8150    0.0000 C   0  0
    8.1440    0.7580    0.0000 C   0  0
    4.6040    0.7720    0.0000 C   0  0
    8.8590   -2.9400    0.0000 C   0  0
    5.4800   -2.7800    0.0000 C   0  0
    6.3740   -4.3430    0.0000 C   0  0
    5.4720   -3.8220    0.0000 C   0  0
    3.7320    2.2680    0.0000 C   0  0  1  0  0  0
    2.8680    1.7650    0.0000 C   0  0
    3.7280    3.2680    0.0000 C   0  0
    2.0000    2.2620    0.0000 C   0  0
  1 17  2  0
  2 24  1  0
  3  6  1  0
  3 10  1  0
  3 16  1  0
  4 15  1  0
  4 18  1  0
  5 17  1  0
 22  5  1  1
  6  7  1  0
  6  8  1  6
  7 12  1  0
  7 14  2  0
  8 11  1  0
  9 10  1  0
  9 14  1  0
  9 17  1  1
 11 13  1  0
 11 18  2  0
 12 13  2  0
 12 19  1  0
 13 15  1  0
 15 20  2  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00353

> <Synonyms>
Methylergonovine

> <Origin>
Drug

> <PreferredName>
Methylergonovine

> <Canonical_Smiles>
CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34

> <MMDid>
35885

> <Molecular_Formula>
C20H25N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.194677

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
   10.3410    3.3900    0.0000 S   0  0
    3.8500    2.0060    0.0000 S   0  0
   10.2150    0.9790    0.0000 O   0  0
   11.0840    4.0600    0.0000 O   0  0
    9.6720    4.1340    0.0000 O   0  0
   11.0100    2.6470    0.0000 O   0  5
    6.6450    2.3930    0.0000 O   0  0
    5.5750   -0.9020    0.0000 O   0  0
    5.2470   -3.5270    0.0000 O   0  0
    6.9410   -3.1670    0.0000 O   0  0
    9.5980    2.7210    0.0000 N   0  0
    7.8040    1.1060    0.0000 N   0  0
    6.3180   -0.2320    0.0000 N   0  0
    4.3500    0.4670    0.0000 N   0  0
    2.5900    0.7460    0.0000 N   0  3
    8.6000    2.7740    0.0000 C   0  0  2  0  0  0
    8.5470    1.7750    0.0000 C   0  0  1  0  0  0
    9.5460    1.7230    0.0000 C   0  0
    7.9300    3.5170    0.0000 C   0  0
    6.8530    1.4150    0.0000 C   0  0
    6.1100    0.7460    0.0000 C   0  0
    5.7820   -1.8800    0.0000 C   0  0
    5.1590    1.0550    0.0000 C   0  0
    6.7610   -1.6720    0.0000 C   0  0
    4.8040   -2.0880    0.0000 C   0  0
    4.8500    2.0060    0.0000 C   0  0
    5.9900   -2.8580    0.0000 C   0  0
    3.5410    1.0550    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  6  1  0
  1 11  1  0
  2 26  1  0
  2 28  1  0
  3 18  2  0
  7 20  2  0
  8 13  1  0
  8 22  1  0
  9 27  1  0
 10 27  2  0
 11 16  1  0
 11 18  1  0
 17 12  1  1
 12 20  1  0
 13 21  2  0
 14 23  1  0
 14 28  2  0
 15 28  1  0
 16 17  1  0
 16 19  1  6
 17 18  1  0
 20 21  1  0
 21 23  1  0
 22 24  1  0
 22 25  1  0
 22 27  1  0
 23 26  2  0
M  CHG  2   6  -1  15   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00355

> <Synonyms>
Aztreonam

> <Origin>
Drug

> <PreferredName>
Aztreonam

> <Canonical_Smiles>
C[C@H]1[C@H](NC(=O)\C(=N\OC(C)(C)C(=O)O)\c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-]

> <MMDid>
35886

> <Molecular_Formula>
C13H17N5O8S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.051857

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    2.0000    0.8030    0.0000 Cl  0  0
    5.5440   -1.0020    0.0000 O   0  0
    7.1280   -0.1970    0.0000 O   0  0
    5.5440    0.6080    0.0000 N   0  0
    4.5980    0.3030    0.0000 C   0  0
    4.5980   -0.6970    0.0000 C   0  0
    3.7320    0.8030    0.0000 C   0  0
    3.7320   -1.1970    0.0000 C   0  0
    2.8660    0.3030    0.0000 C   0  0
    6.1280   -0.1970    0.0000 C   0  0
    2.8660   -0.6970    0.0000 C   0  0
  1  9  1  0
  2  6  1  0
  2 10  1  0
  3 10  2  0
  4  5  1  0
  4 10  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 11  2  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00356

> <Synonyms>
Chlorzoxazone

> <Origin>
Drug

> <PreferredName>
Chlorzoxazone

> <Canonical_Smiles>
Clc1ccc2OC(=O)Nc2c1

> <MMDid>
35887

> <Molecular_Formula>
C7H4ClNO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.99305671

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    4.2690   -1.6720    0.0000 O   0  0
    2.5370   -0.6720    0.0000 O   0  0
    7.7490   -1.7070    0.0000 O   0  0
    6.0010   -0.6720    0.0000 N   0  0
    6.0010    1.3280    0.0000 N   0  0
    7.7610    1.3620    0.0000 N   0  0
    8.6670   -0.1930    0.0000 N   0  0
    9.5310    1.3520    0.0000 N   0  0
    5.1350   -0.1720    0.0000 C   0  0
    4.2690   -0.6720    0.0000 C   0  0
    5.1350    0.8280    0.0000 C   0  0
    3.4030   -0.1720    0.0000 C   0  0
    6.8670   -0.1720    0.0000 C   0  0
    6.8670    0.8280    0.0000 C   0  0
    3.4030    0.8280    0.0000 C   0  0
    7.7610   -0.7070    0.0000 C   0  0
    8.6670    0.8480    0.0000 C   0  0
  1 10  1  0
  2 12  1  0
  3 16  2  0
  4  9  1  0
  4 13  1  0
  5 11  1  0
  5 14  1  0
  6 14  1  0
  6 17  1  0
  7 16  1  0
  7 17  2  0
  8 17  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 15  1  0
 13 14  2  0
 13 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00360

> <Synonyms>
Tetrahydrobiopterin

> <Origin>
Drug

> <PreferredName>
Tetrahydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2

> <MMDid>
35888

> <Molecular_Formula>
C9H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.11749

$$$$

  SciTegic01210910592D

 57 65  0  0  1  0            999 V2000
    6.7320   -4.8270    0.0000 O   0  0
    7.9990   -2.8720    0.0000 O   0  0
    8.7420   -3.5420    0.0000 O   0  0
    8.5340   -4.5200    0.0000 O   0  0
    8.1020    1.6180    0.0000 O   0  0
    8.0190   -5.9860    0.0000 O   0  0
    6.3000    0.2900    0.0000 O   0  0
    5.0240    0.4470    0.0000 O   0  0
    4.3050   -2.5980    0.0000 N   0  0
    7.3850   -1.5980    0.0000 N   0  0
    4.5120    1.8920    0.0000 N   0  0
    6.4140    4.6250    0.0000 N   0  0
    5.8450   -2.0980    0.0000 C   0  0  1  0  0  0
    5.2200   -2.7930    0.0000 C   0  0  2  0  0  0
    5.5080   -3.6820    0.0000 C   0  0  1  0  0  0
    6.7590   -2.2920    0.0000 C   0  0  2  0  0  0
    7.0480   -3.1810    0.0000 C   0  0  1  0  0  0
    5.4600   -1.0620    0.0000 C   0  0
    6.4230   -3.8760    0.0000 C   0  0  2  0  0  0
    6.1820   -0.5140    0.0000 C   0  0
    4.0160   -1.7090    0.0000 C   0  0
    5.8170   -4.6330    0.0000 C   0  0
    7.0960   -0.7090    0.0000 C   0  0
    4.8830   -4.3760    0.0000 C   0  0
    3.6800   -3.2930    0.0000 C   0  0
    3.9690   -4.1820    0.0000 C   0  0
    7.7910   -3.8500    0.0000 C   0  0
    5.8930    0.3740    0.0000 C   0  0
    8.3360   -1.2890    0.0000 C   0  0
    7.7210   -0.0140    0.0000 C   0  0
    5.1480   -5.3760    0.0000 C   0  0
    6.5180    1.0690    0.0000 C   0  0
    7.4320    0.8750    0.0000 C   0  0
    6.2090    2.0200    0.0000 C   0  0  1  0  0  0
    7.0410   -5.7780    0.0000 C   0  0
    7.1600    2.3290    0.0000 C   0  0
    5.3180    2.4740    0.0000 C   0  0
    5.7550    1.1290    0.0000 C   0  0
    7.6140    3.2200    0.0000 C   0  0
    6.3720   -6.5210    0.0000 C   0  0
    9.4850   -4.2110    0.0000 C   0  0
    5.0090    3.4250    0.0000 C   0  0
    7.3050    4.1710    0.0000 C   0  0
    5.4630    4.3160    0.0000 C   0  0
    9.0800    1.4100    0.0000 C   0  0
    8.3430    3.9070    0.0000 C   0  0
    4.0150    3.4230    0.0000 C   0  0
    3.7090    2.4770    0.0000 C   0  0
    7.2060    5.2380    0.0000 C   0  0
    8.1450    4.8890    0.0000 C   0  0
    3.3330    4.2020    0.0000 C   0  0
    2.6990    2.2450    0.0000 C   0  0
    8.9050    5.5380    0.0000 C   0  0
    7.4480    0.3510    0.0000 C   0  0
    2.3190    3.9940    0.0000 C   0  0
    2.0000    3.0090    0.0000 C   0  0
    8.7230    6.5210    0.0000 C   0  0
 19  1  1  6
  1 35  1  0
 17  2  1  6
  3 27  1  0
  3 41  1  0
  4 27  2  0
  5 33  1  0
  5 45  1  0
  6 35  2  0
  7 38  1  0
  7 54  1  0
  8 38  2  0
 14  9  1  6
  9 21  1  0
  9 25  1  0
 16 10  1  1
 10 23  1  0
 10 29  1  0
 11 37  1  0
 11 48  1  0
 12 43  1  0
 12 44  1  0
 12 49  1  0
 13 14  1  0
 13 16  1  0
 13 18  1  6
 13 20  1  1
 14 15  1  0
 15 19  1  0
 15 22  1  1
 15 24  1  6
 16 17  1  0
 17 19  1  0
 17 27  1  1
 18 21  1  0
 20 23  2  0
 20 28  1  0
 22 31  1  0
 23 30  1  0
 24 26  2  0
 25 26  1  0
 28 32  2  0
 30 33  2  0
 32 33  1  0
 34 32  1  6
 34 36  1  0
 34 37  1  0
 34 38  1  1
 35 40  1  0
 36 39  1  0
 37 42  2  0
 39 43  1  0
 39 46  1  0
 42 44  1  0
 42 47  1  0
 46 50  2  0
 47 48  2  0
 47 51  1  0
 48 52  1  0
 49 50  1  0
 50 53  1  0
 51 55  2  0
 52 56  2  0
 53 57  1  0
 55 56  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00361

> <Synonyms>
Vinorelbine

> <Origin>
Drug

> <PreferredName>
Vinorelbine

> <Canonical_Smiles>
CCC1=CC2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC

> <MMDid>
35889

> <Molecular_Formula>
C45H54N4O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.394166

$$$$

  SciTegic01210910592D

 82 88  0  0  1  0            999 V2000
    8.5310    2.7100    0.0000 O   0  0
    3.7320    1.6850    0.0000 O   0  0
    6.8300    2.0510    0.0000 O   0  0
    9.8600    6.3670    0.0000 O   0  0
    2.0000    2.6850    0.0000 O   0  0
    5.3450   -0.9880    0.0000 O   0  0
    4.8210    0.4510    0.0000 O   0  0
    6.7220    3.1070    0.0000 O   0  0
    8.1620    3.4260    0.0000 O   0  0
    3.9640    4.5510    0.0000 O   0  0
    4.7720    3.2000    0.0000 O   0  0
    9.7900    3.0190    0.0000 O   0  0
    6.4640    5.4170    0.0000 O   0  0
    6.3900    0.5040    0.0000 O   0  0
    7.4770   -0.4530    0.0000 O   0  0
    3.4640    8.8810    0.0000 O   0  0
   16.0910   -5.2830    0.0000 O   0  0
    5.4640    2.6850    0.0000 N   0  0
    9.0280    3.9260    0.0000 N   0  0
    6.8300    0.0510    0.0000 N   0  0
    3.7320    3.6850    0.0000 N   0  0
    6.3300    4.1850    0.0000 N   0  0
    8.1620    1.4260    0.0000 N   0  0
    7.3260    1.2720    0.0000 N   0  0
    7.0370    4.4100    0.0000 C   0  0  2  0  0  0
    7.5780    3.0130    0.0000 C   0  0  1  0  0  0
    6.3300    2.1850    0.0000 C   0  0  1  0  0  0
    5.5570    4.1800    0.0000 C   0  0
    7.5370    5.2760    0.0000 C   0  0
    4.5980    2.1850    0.0000 C   0  0
    6.3300    1.1850    0.0000 C   0  0
    3.7320    2.6850    0.0000 C   0  0  2  0  0  0
    8.1620    4.4260    0.0000 C   0  0  1  0  0  0
    8.3710    5.3980    0.0000 C   0  0
    9.3600    5.5010    0.0000 C   0  0  2  0  0  0
    9.7650    4.5940    0.0000 C   0  0
    2.8660    3.1850    0.0000 C   0  0  1  0  0  0
    6.3300   -0.8150    0.0000 C   0  0  1  0  0  0
    5.4640    3.6850    0.0000 C   0  0  2  0  0  0
    7.2960    3.9260    0.0000 C   0  0
    9.0280    2.9260    0.0000 C   0  0
    5.4640   -0.3150    0.0000 C   0  0  1  0  0  0
    8.1620    2.4260    0.0000 C   0  0  2  0  0  0
    4.5980    4.1850    0.0000 C   0  0
    4.9640    4.5510    0.0000 C   0  0  1  0  0  0
    5.4640    0.6850    0.0000 C   0  0
    2.8660    4.1850    0.0000 C   0  0
    6.3300    1.1850    0.0000 C   0  0  1  0  0  0
    9.1470    2.2530    0.0000 C   0  0  1  0  0  0
    5.4640    5.4170    0.0000 C   0  0  2  0  0  0
    7.2960    0.9260    0.0000 C   0  0
   10.0130    1.7530    0.0000 C   0  0
    4.9640    6.2830    0.0000 C   0  0
    7.9000    0.4530    0.0000 C   0  0
    3.9640    6.2830    0.0000 C   0  0
    5.4640    7.1490    0.0000 C   0  0
    8.7190   -0.1200    0.0000 C   0  0
    3.4640    7.1490    0.0000 C   0  0
    4.9640    8.0150    0.0000 C   0  0
    3.9640    8.0150    0.0000 C   0  0
    8.6320   -1.1170    0.0000 C   0  0
    9.6250    0.3020    0.0000 C   0  0
    9.4510   -1.6900    0.0000 C   0  0
   10.4440   -0.2710    0.0000 C   0  0
   10.3570   -1.2680    0.0000 C   0  0
   11.1760   -1.8410    0.0000 C   0  0
   12.0830   -1.4180    0.0000 C   0  0
   11.0890   -2.8370    0.0000 C   0  0
   12.9020   -1.9920    0.0000 C   0  0
   11.9080   -3.4110    0.0000 C   0  0
   12.8150   -2.9880    0.0000 C   0  0
   13.6340   -3.5620    0.0000 C   0  0
   14.5400   -3.1390    0.0000 C   0  0
   13.5470   -4.5580    0.0000 C   0  0
   15.3590   -3.7130    0.0000 C   0  0
   14.3660   -5.1320    0.0000 C   0  0
   15.2720   -4.7090    0.0000 C   0  0
   16.8230   -6.8520    0.0000 C   0  0
   16.0040   -6.2790    0.0000 C   0  0
   16.7360   -7.8480    0.0000 C   0  0
   17.5550   -8.4220    0.0000 C   0  0
   17.4680   -9.4180    0.0000 C   0  0
 26  1  1  6
  2 30  2  0
  3 31  2  0
 35  4  1  1
 37  5  1  6
 38  6  1  6
 42  7  1  6
  8 40  2  0
  9 41  2  0
 45 10  1  6
 11 44  2  0
 12 49  1  0
 50 13  1  6
 14 51  2  0
 15 54  2  0
 16 60  1  0
 17 77  1  0
 17 79  1  0
 27 18  1  1
 18 28  1  0
 18 30  1  0
 19 33  1  0
 19 36  1  0
 19 41  1  0
 20 31  1  0
 20 38  1  0
 32 21  1  6
 21 44  1  0
 22 39  1  0
 22 40  1  0
 43 23  1  6
 23 51  1  0
 48 24  1  6
 24 54  1  0
 25 26  1  0
 25 28  1  0
 25 29  1  6
 26 27  1  0
 27 31  1  0
 30 32  1  0
 32 37  1  0
 33 34  1  0
 33 40  1  6
 34 35  1  0
 35 36  1  0
 37 47  1  0
 38 42  1  0
 39 44  1  6
 39 45  1  0
 41 43  1  0
 42 46  1  0
 43 49  1  0
 45 50  1  0
 46 48  1  0
 48 51  1  0
 49 52  1  6
 50 53  1  0
 53 55  2  0
 53 56  1  0
 54 57  1  0
 55 58  1  0
 56 59  2  0
 57 61  2  0
 57 62  1  0
 58 60  2  0
 59 60  1  0
 61 63  1  0
 62 64  2  0
 63 65  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 67 69  1  0
 68 70  2  0
 69 71  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 73 75  1  0
 74 76  2  0
 75 77  2  0
 76 77  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00362

> <Synonyms>
Anidulafungin

> <Origin>
Drug

> <PreferredName>
Anidulafungin

> <Canonical_Smiles>
CCCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7
ccc(O)cc7)[C@@H](C)O

> <MMDid>
35890

> <Molecular_Formula>
C58H73N7O17

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1139.506298

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
    8.7200   -1.4270    0.0000 Cl  0  0
    3.9490    0.3380    0.0000 N   0  0
    3.0810    2.1390    0.0000 N   0  0
    5.3830   -0.5640    0.0000 N   0  0
    4.8830   -2.7540    0.0000 N   0  0
    2.9520    0.4120    0.0000 C   0  0
    4.5120    1.1640    0.0000 C   0  0
    2.5180    1.3130    0.0000 C   0  0
    4.0790    2.0650    0.0000 C   0  0
    4.3830   -0.5640    0.0000 C   0  0
    3.7600   -1.3450    0.0000 C   0  0
    2.6480    3.0400    0.0000 C   0  0
    3.9820   -2.3200    0.0000 C   0  0
    6.0060   -1.3450    0.0000 C   0  0
    2.7690   -1.0230    0.0000 C   0  0
    5.7840   -2.3200    0.0000 C   0  0
    3.2300   -3.0400    0.0000 C   0  0
    6.9970   -1.0230    0.0000 C   0  0
    2.0000   -1.7260    0.0000 C   0  0
    2.2320   -2.7410    0.0000 C   0  0
    6.5360   -3.0400    0.0000 C   0  0
    7.7660   -1.7260    0.0000 C   0  0
    7.5340   -2.7410    0.0000 C   0  0
  1 22  1  0
  2  6  1  0
  2  7  1  0
  2 10  1  0
  3  8  1  0
  3  9  1  0
  3 12  1  0
  4 10  1  0
  4 14  1  0
  5 13  2  0
  5 16  1  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 11 13  1  0
 11 15  1  0
 13 17  1  0
 14 16  2  0
 14 18  1  0
 15 19  2  0
 16 21  1  0
 17 20  2  0
 18 22  2  0
 19 20  1  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00363

> <Synonyms>
Clozapine

> <Origin>
Drug

> <PreferredName>
Clozapine

> <Canonical_Smiles>
CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2

> <MMDid>
35891

> <Molecular_Formula>
C18H19ClN4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.12982371

$$$$

  SciTegic01210910592D

 83 55  0  0  1  0            999 V2000
    5.5360    4.5130    0.0000 S   0  0
    7.5900    2.4030    0.0000 S   0  0
    8.4260    9.5840    0.0000 S   0  0
   11.0240   10.0840    0.0000 S   0  0
   12.7560    8.0840    0.0000 S   0  0
   10.2310    3.7040    0.0000 S   0  0
    5.6100    6.9960    0.0000 S   0  0
   12.7560    5.0840    0.0000 S   0  0
    3.8880    3.9780    0.0000 Al  0  0
    6.2240    1.0370    0.0000 Al  0  0
    7.5600   11.0840    0.0000 Al  0  0
   11.8900   11.5840    0.0000 Al  0  0
   14.4880    8.0840    0.0000 Al  0  0
   11.1080    1.9830    0.0000 Al  0  0
    5.2490    8.6900    0.0000 Al  0  0
   14.4880    5.0840    0.0000 Al  0  0
    9.3000   15.2970    0.0000 Al  0  0
    8.4260    6.5840    0.0000 O   0  0
    8.7920    5.2180    0.0000 O   0  0
   10.1580    6.5840    0.0000 O   0  0
    6.2050    5.2560    0.0000 O   0  0
    7.0900    3.2690    0.0000 O   0  0
    8.4260    8.5840    0.0000 O   0  0
   10.1580    9.5840    0.0000 O   0  0
   11.8900    8.5840    0.0000 O   0  0
    9.2530    3.4960    0.0000 O   0  0
    6.2790    6.2530    0.0000 O   0  0
   11.8900    5.5840    0.0000 O   0  0
    4.8660    3.7700    0.0000 O   0  0
    6.7240    1.9030    0.0000 O   0  0
    8.4260   10.5840    0.0000 O   0  0
   11.8900   10.5840    0.0000 O   0  0
   13.6220    7.5840    0.0000 O   0  0
   10.4390    2.7260    0.0000 O   0  0
    6.2790    3.8440    0.0000 O   0  0
    4.7920    5.1820    0.0000 O   0  0
    4.9400    7.7390    0.0000 O   0  0
    8.4560    2.9030    0.0000 O   0  0
    8.0890    1.5370    0.0000 O   0  0
    9.4260    9.5840    0.0000 O   0  0
    7.4260    9.5840    0.0000 O   0  0
   10.5240   10.9500    0.0000 O   0  0
   11.5240    9.2180    0.0000 O   0  0
   12.2560    7.2180    0.0000 O   0  0
   13.2560    8.9500    0.0000 O   0  0
   11.2100    3.9120    0.0000 O   0  0
   10.0230    4.6820    0.0000 O   0  0
   13.6220    4.5840    0.0000 O   0  0
    4.8660    6.3270    0.0000 O   0  0
    6.3530    7.6650    0.0000 O   0  0
   13.2560    5.9500    0.0000 O   0  0
   12.2560    4.2180    0.0000 O   0  0
    3.6800    3.0000    0.0000 O   0  0
    4.0960    4.9560    0.0000 O   0  0
    7.0900    0.5370    0.0000 O   0  0
    5.3580    1.5370    0.0000 O   0  0
    8.0600   11.9500    0.0000 O   0  0
    7.0600   10.2180    0.0000 O   0  0
   12.8900   11.5840    0.0000 O   0  0
   10.8900   11.5840    0.0000 O   0  0
   13.9880    8.9500    0.0000 O   0  0
   14.9880    7.2180    0.0000 O   0  0
   10.3650    1.3140    0.0000 O   0  0
   11.8520    2.6520    0.0000 O   0  0
    6.2000    8.3810    0.0000 O   0  0
    4.2980    8.9990    0.0000 O   0  0
   13.9880    5.9500    0.0000 O   0  0
   14.9880    4.2180    0.0000 O   0  0
    8.8000   16.1630    0.0000 O   0  0
   10.1660   15.7970    0.0000 O   0  0
    8.4340   14.7970    0.0000 O   0  0
    0.5370    7.9580    0.0000 O   0  0
    7.9260    5.7180    0.0000 C   0  0  2  0  0  0
    7.1830    5.0480    0.0000 C   0  0  2  0  0  0
    7.5900    4.1350    0.0000 C   0  0  1  0  0  0
    9.2920    7.0840    0.0000 C   0  0  2  0  0  0
    9.2920    8.0840    0.0000 C   0  0  1  0  0  0
   10.1580    8.5840    0.0000 C   0  0  2  0  0  0
   11.0240    8.0840    0.0000 C   0  0  1  0  0  0
    8.5840    4.2400    0.0000 C   0  0  2  0  0  0
   11.0240    7.0840    0.0000 C   0  0  1  0  0  0
    7.2570    6.4610    0.0000 C   0  0
   11.8900    6.5840    0.0000 C   0  0
  1 21  1  0
  1 29  1  0
  1 35  2  0
  1 36  2  0
  2 22  1  0
  2 30  1  0
  2 38  2  0
  2 39  2  0
  3 23  1  0
  3 31  1  0
  3 40  2  0
  3 41  2  0
  4 24  1  0
  4 32  1  0
  4 42  2  0
  4 43  2  0
  5 25  1  0
  5 33  1  0
  5 44  2  0
  5 45  2  0
  6 26  1  0
  6 34  1  0
  6 46  2  0
  6 47  2  0
  7 27  1  0
  7 37  1  0
  7 49  2  0
  7 50  2  0
  8 28  1  0
  8 48  1  0
  8 51  2  0
  8 52  2  0
 73 18  1  6
 76 18  1  1
 19 73  1  0
 19 80  1  0
 20 76  1  0
 20 81  1  0
 74 21  1  6
 75 22  1  1
 77 23  1  6
 78 24  1  1
 79 25  1  6
 80 26  1  6
 27 82  1  0
 28 83  1  0
 73 74  1  0
 73 82  1  1
 74 75  1  0
 75 80  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 81  1  0
 81 83  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00364

> <Synonyms>
Sucralfate

> <Origin>
Drug

> <PreferredName>
Sucralfate

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)
(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

> <MMDid>
35892

> <Molecular_Formula>
C11H60Al9O55S8

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
55

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
9

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1570.80023896

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    5.4640   -3.0000    0.0000 P   0  0
    4.5980   -1.5000    0.0000 O   0  0
    6.3300   -0.5000    0.0000 O   0  0
    5.4640   -4.0000    0.0000 O   0  0
    6.4640   -3.0000    0.0000 O   0  0
    4.4640   -3.0000    0.0000 O   0  0
    2.0000    1.0000    0.0000 O   0  0
    3.7320    1.0000    0.0000 N   0  0
    2.8660    2.5000    0.0000 N   0  0
    3.7320    4.0000    0.0000 N   0  0
    4.5980   -0.5000    0.0000 C   0  0  1  0  0  0
    3.7320    0.0000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    4.5980    1.5000    0.0000 C   0  0
    2.8660    1.5000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    3.7320    3.0000    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  1  6  2  0
  1 14  1  0
  2 11  1  0
  2 14  1  0
  3 13  1  0
  7 16  2  0
  8 12  1  0
  8 15  1  0
  8 16  1  0
  9 16  1  0
  9 18  2  0
 10 18  1  0
 11 12  1  0
 11 13  1  1
 15 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00369

> <Synonyms>
Cidofovir

> <Origin>
Drug

> <PreferredName>
Cidofovir

> <Canonical_Smiles>
NC1=NC(=O)N(C[C@@H](CO)OCP(=O)(O)O)C=C1

> <MMDid>
35893

> <Molecular_Formula>
C8H14N3O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.062024

$$$$

  SciTegic01210910592D

 22 26  0  0  1  0            999 V2000
    2.0520   -0.4050    0.0000 O   0  0
    4.2840    2.0090    0.0000 N   0  0
    3.7840   -0.4050    0.0000 N   0  0
    5.2840    2.0090    0.0000 C   0  0
    3.7840    0.5950    0.0000 C   0  0  1  0  0  0
    3.0770    1.3020    0.0000 C   0  0
    5.5420    3.9750    0.0000 C   0  0
    6.6980    0.5940    0.0000 C   0  0
    4.5420    3.9750    0.0000 C   0  0
    5.9910   -0.1130    0.0000 C   0  0
    4.6500   -1.9050    0.0000 C   0  0  1  0  0  0
    4.6500   -0.9050    0.0000 C   0  0
    3.7840   -2.4050    0.0000 C   0  0
    5.5600   -2.4120    0.0000 C   0  0
    2.9180   -0.9050    0.0000 C   0  0
    2.9180   -1.9050    0.0000 C   0  0
    5.5680   -3.4540    0.0000 C   0  0
    3.7680   -3.4470    0.0000 C   0  0
    4.6660   -3.9750    0.0000 C   0  0
    2.0080   -2.4120    0.0000 C   0  0
    2.9020   -3.9750    0.0000 C   0  0
    2.0000   -3.4540    0.0000 C   0  0
  1 15  2  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  3  5  1  0
  3 12  1  0
  3 15  1  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  6
  7  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  6
 13 16  2  0
 13 18  1  0
 14 17  1  0
 15 16  1  0
 16 20  1  0
 17 19  1  0
 18 19  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00377

> <Synonyms>
Palonosetron

> <Origin>
Drug

> <PreferredName>
Palonosetron

> <Canonical_Smiles>
O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5

> <MMDid>
35894

> <Molecular_Formula>
C19H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.188863

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    7.9820    2.5490    0.0000 O   0  0
    2.0000   -2.5030    0.0000 O   0  0
    7.3930    0.5490    0.0000 C   0  0  1  0  0  0
    7.3930   -0.4510    0.0000 C   0  0  2  0  0  0
    6.5270   -0.9510    0.0000 C   0  0  1  0  0  0
    5.6610   -0.4510    0.0000 C   0  0  1  0  0  0
    8.3390    0.8540    0.0000 C   0  0  2  0  0  0
    6.5270    1.0490    0.0000 C   0  0
    8.3390   -0.7550    0.0000 C   0  0
    5.6610    0.5490    0.0000 C   0  0
    4.7510   -0.9580    0.0000 C   0  0  1  0  0  0
    8.9230    0.0490    0.0000 C   0  0
    7.3930    1.5490    0.0000 C   0  0
    6.5430   -1.9920    0.0000 C   0  0
    4.7430   -1.9990    0.0000 C   0  0
    3.8240   -0.3940    0.0000 C   0  0
    8.6500    1.8050    0.0000 C   0  0
    4.7590    0.0420    0.0000 C   0  0
    5.6450   -2.5200    0.0000 C   0  0
    2.8760   -0.9210    0.0000 C   0  0
    3.8080   -2.5490    0.0000 C   0  0
    2.8680   -2.0060    0.0000 C   0  0
    9.6280    2.0110    0.0000 C   0  0
  1 17  2  0
  2 22  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  6
  3 13  1  1
  4  5  1  0
  4  9  1  1
  5  6  1  0
  5 14  1  6
  6 10  1  6
  6 11  1  0
  7 12  1  0
  7 17  1  1
  8 10  1  0
  9 12  1  0
 11 15  1  0
 11 16  1  1
 11 18  1  6
 14 19  2  0
 15 19  1  0
 15 21  2  0
 16 20  1  0
 17 23  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00378

> <Synonyms>
Dydrogesterone

> <Origin>
Drug

> <PreferredName>
Dydrogesterone

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
35895

> <Molecular_Formula>
C21H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.20893

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    6.3300    3.2500    0.0000 O   0  0
    2.8660    3.2500    0.0000 O   0  0
    5.4640   -3.2500    0.0000 O   0  0
    2.0000   -3.2500    0.0000 O   0  0
    4.5980    1.2500    0.0000 N   0  0
    3.7320   -1.2500    0.0000 N   0  0
    4.5980    3.2500    0.0000 N   0  0
    3.7320   -3.2500    0.0000 N   0  0
    4.5980    0.2500    0.0000 C   0  0  2  0  0  0
    3.7320   -0.2500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    3.7320    2.7500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
  1 16  2  0
  2 17  2  0
  3 18  2  0
  4 19  2  0
  5  9  1  0
  5 11  1  0
  5 12  1  0
  6 10  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 10  1  0
  9 13  1  1
 11 16  1  0
 12 17  1  0
 14 18  1  0
 15 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00380

> <Synonyms>
Dexrazoxane

> <Origin>
Drug

> <PreferredName>
Dexrazoxane

> <Canonical_Smiles>
C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <MMDid>
35896

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210910592D

 51 55  0  0  1  0            999 V2000
    7.0900    4.7880    0.0000 F   0  0
    9.0900    4.7650    0.0000 F   0  0
    8.1020    5.7760    0.0000 F   0  0
    8.9040    0.2660    0.0000 O   0  0
    7.1720    0.2860    0.0000 O   0  0
    7.4900   -3.1570    0.0000 O   0  0
    5.4640    2.3060    0.0000 O   0  0
   10.6530    0.2320    0.0000 O   0  0
   10.6530   -3.7680    0.0000 O   0  0
    6.4830   -1.4290    0.0000 O   0  0
    5.4900   -3.1650    0.0000 O   0  0
   12.4010    0.2660    0.0000 O   0  0
   12.4010   -3.8030    0.0000 O   0  0
    8.9390    3.2660    0.0000 O   0  0
   14.2380    0.3100    0.0000 O   0  0
    5.4970   -4.8970    0.0000 O   0  0
    7.2070    3.2860    0.0000 N   0  0
    8.8930   -0.7330    0.0000 C   0  0  1  0  0  0
    7.9870   -2.2890    0.0000 C   0  0  2  0  0  0
    7.9870   -1.2470    0.0000 C   0  0
    8.8930   -2.8030    0.0000 C   0  0
    9.7870   -1.2680    0.0000 C   0  0
    9.7870   -2.2680    0.0000 C   0  0
    8.0440    0.7760    0.0000 C   0  0
    7.1950    2.2860    0.0000 C   0  0
    8.0560    1.7760    0.0000 C   0  0
    6.3240    1.7960    0.0000 C   0  0
    6.3120    0.7960    0.0000 C   0  0
    6.9870   -2.2930    0.0000 C   0  0
   10.6530   -0.7680    0.0000 C   0  0
   10.6530   -2.7680    0.0000 C   0  0
   11.5190   -1.2680    0.0000 C   0  0
   11.5190   -2.2680    0.0000 C   0  0
    5.4400    0.3060    0.0000 C   0  0
    6.4900   -3.1610    0.0000 C   0  0
   12.4130   -0.7330    0.0000 C   0  0
   12.4130   -2.8030    0.0000 C   0  0
   13.3190   -1.2470    0.0000 C   0  0
   13.3190   -2.2890    0.0000 C   0  0
    8.0790    3.7760    0.0000 C   0  0
   14.2500   -0.6900    0.0000 C   0  0
   14.2500   -2.8460    0.0000 C   0  0
    8.0900    4.7760    0.0000 C   0  0
   15.1940   -1.2260    0.0000 C   0  0
   15.1940   -2.3110    0.0000 C   0  0
    4.9930   -4.0320    0.0000 C   0  0
    3.9930   -4.0360    0.0000 C   0  0
    3.4970   -4.9040    0.0000 C   0  0
   15.0980    0.8200    0.0000 C   0  0
    2.4970   -4.9080    0.0000 C   0  0
    2.0000   -5.7760    0.0000 C   0  0
  1 43  1  0
  2 43  1  0
  3 43  1  0
 18  4  1  6
  4 24  1  0
  5 24  1  0
  5 28  1  0
 19  6  1  6
  7 27  1  0
  8 30  1  0
  9 31  1  0
 10 29  2  0
 11 35  1  0
 11 46  1  0
 12 36  2  0
 13 37  2  0
 14 40  2  0
 15 41  1  0
 15 49  1  0
 16 46  2  0
 17 25  1  0
 17 40  1  0
 18 20  1  0
 18 22  1  0
 19 20  1  0
 19 21  1  0
 19 29  1  1
 21 23  1  0
 22 23  1  0
 22 30  2  0
 23 31  2  0
 24 26  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 34  1  0
 29 35  1  0
 30 32  1  0
 31 33  1  0
 32 33  2  0
 32 36  1  0
 33 37  1  0
 36 38  1  0
 37 39  1  0
 38 39  2  0
 38 41  1  0
 39 42  1  0
 40 43  1  0
 41 44  2  0
 42 45  2  0
 44 45  1  0
 46 47  1  0
 47 48  1  0
 48 50  1  0
 50 51  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00385

> <Synonyms>
Valrubicin

> <Origin>
Drug

> <PreferredName>
Valrubicin

> <Canonical_Smiles>
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1

> <MMDid>
35897

> <Molecular_Formula>
C34H36F3NO13

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
13

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
723.2138786

$$$$

  SciTegic01210910592D

 55 62  0  0  1  0            999 V2000
   18.3160   -1.5580    0.0000 O   0  0
   17.4500    1.9420    0.0000 O   0  0
   12.9230   -2.6110    0.0000 O   0  0
   19.5750    3.3150    0.0000 O   0  0
   12.0620   -1.1070    0.0000 O   0  0
   21.3360    3.5910    0.0000 O   0  0
    9.4590   -2.5970    0.0000 O   0  0
    9.4660   -0.5970    0.0000 O   0  0
    8.5940   -2.0940    0.0000 O   0  0
    5.9940   -2.5840    0.0000 O   0  0
    6.0020   -0.5840    0.0000 O   0  0
    4.2620   -2.5770    0.0000 O   0  0
    4.2740    0.4230    0.0000 O   0  0
    2.5380   -0.5710    0.0000 O   0  0
   18.3160   -0.5580    0.0000 C   0  0  1  0  0  0
   17.4500   -1.0580    0.0000 C   0  0  1  0  0  0
   16.5840   -0.5580    0.0000 C   0  0  1  0  0  0
   18.3160    0.4420    0.0000 C   0  0  2  0  0  0
   15.6740   -1.0650    0.0000 C   0  0  2  0  0  0
   15.6660   -2.1070    0.0000 C   0  0  2  0  0  0
   17.4500    0.9420    0.0000 C   0  0  1  0  0  0
   16.5840    0.4420    0.0000 C   0  0
   19.2620    0.7460    0.0000 C   0  0
   19.2620   -0.8630    0.0000 C   0  0
   17.4660   -2.1000    0.0000 C   0  0
   16.5680   -2.6280    0.0000 C   0  0
   19.8460   -0.0580    0.0000 C   0  0
   14.7470   -0.5010    0.0000 C   0  0
   18.3160    1.4420    0.0000 C   0  0
   14.7300   -2.6560    0.0000 C   0  0
   15.6810   -0.0650    0.0000 C   0  0
   13.7990   -1.0290    0.0000 C   0  0
   13.7910   -2.1140    0.0000 C   0  0  2  0  0  0
   19.5730    1.6970    0.0000 C   0  0
   18.9860    2.5070    0.0000 C   0  0
   20.5240    2.0040    0.0000 C   0  0
   20.5260    3.0040    0.0000 C   0  0
   12.0590   -2.1070    0.0000 C   0  0  2  0  0  0
   11.1910   -2.6040    0.0000 C   0  0
   10.3260   -2.1010    0.0000 C   0  0  1  0  0  0
   11.1980   -0.6040    0.0000 C   0  0  1  0  0  0
   10.3300   -1.1010    0.0000 C   0  0  1  0  0  0
   11.2020    0.3960    0.0000 C   0  0
    8.5980   -1.0940    0.0000 C   0  0  2  0  0  0
    7.7340   -0.5910    0.0000 C   0  0
    6.8660   -1.0870    0.0000 C   0  0  1  0  0  0
    7.7260   -2.5910    0.0000 C   0  0  1  0  0  0
    6.8620   -2.0870    0.0000 C   0  0  1  0  0  0
    7.7230   -3.5910    0.0000 C   0  0
    5.1300   -2.0810    0.0000 C   0  0  2  0  0  0
    5.1340   -1.0810    0.0000 C   0  0
    4.2700   -0.5770    0.0000 C   0  0  1  0  0  0
    3.3980   -2.0740    0.0000 C   0  0  1  0  0  0
    3.4020   -1.0740    0.0000 C   0  0  1  0  0  0
    2.5300   -2.5710    0.0000 C   0  0
 15  1  1  1
 21  2  1  1
 33  3  1  1
 38  3  1  1
  4 35  1  0
  4 37  1  0
  5 38  1  0
  5 41  1  0
  6 37  2  0
 40  7  1  6
 42  8  1  6
 44  8  1  6
  9 44  1  0
  9 47  1  0
 48 10  1  1
 50 10  1  6
 46 11  1  1
 12 50  1  0
 12 53  1  0
 52 13  1  1
 54 14  1  1
 15 16  1  0
 15 18  1  0
 15 24  1  6
 16 17  1  0
 16 25  1  6
 17 19  1  0
 17 22  1  1
 18 21  1  0
 18 23  1  6
 18 29  1  1
 19 20  1  0
 19 28  1  6
 19 31  1  1
 20 26  1  6
 20 30  1  0
 21 22  1  0
 23 27  1  0
 23 34  1  0
 24 27  1  0
 25 26  1  0
 28 32  1  0
 30 33  1  0
 32 33  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 42  1  0
 41 42  1  0
 41 43  1  1
 44 45  1  0
 45 46  1  0
 46 48  1  0
 47 48  1  0
 47 49  1  6
 50 51  1  0
 51 52  1  0
 52 54  1  0
 53 54  1  0
 53 55  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB00390

> <Synonyms>
Digoxin

> <Origin>
Drug

> <PreferredName>
Digoxin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)C(CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
35898

> <Molecular_Formula>
C41H64O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.42961

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    6.3300   -2.5410    0.0000 S   0  0
    3.7320    0.9590    0.0000 O   0  0
    2.8660   -0.5410    0.0000 O   0  0
    6.8300   -1.6750    0.0000 O   0  0
    5.8300   -3.4070    0.0000 O   0  0
    7.2440    2.0520    0.0000 N   0  0
    5.4640    0.9590    0.0000 N   0  0
    7.1960   -3.0410    0.0000 N   0  0
    6.3300    2.4590    0.0000 C   0  0
    6.4350    3.4530    0.0000 C   0  0
    7.4130    3.6610    0.0000 C   0  0
    7.9130    2.7950    0.0000 C   0  0
    5.4640    1.9590    0.0000 C   0  0
    7.4520    1.0740    0.0000 C   0  0
    8.4030    0.7650    0.0000 C   0  0
    4.5980    0.4590    0.0000 C   0  0
    4.5980   -0.5410    0.0000 C   0  0
    5.4640   -1.0410    0.0000 C   0  0
    3.7320   -1.0410    0.0000 C   0  0
    5.4640   -2.0410    0.0000 C   0  0
    3.7320   -2.0410    0.0000 C   0  0
    4.5980   -2.5410    0.0000 C   0  0
    2.0000   -1.0410    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  8  1  0
  1 20  1  0
  2 16  2  0
  3 19  1  0
  3 23  1  0
  6  9  1  0
  6 12  1  0
  6 14  1  0
  7 13  1  0
  7 16  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00391

> <Synonyms>
Sulpiride

> <Origin>
Drug

> <PreferredName>
Sulpiride

> <Canonical_Smiles>
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N

> <MMDid>
35899

> <Molecular_Formula>
C15H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.140928

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    4.6660   -2.9830    0.0000 S   0  0
    5.5320    1.5170    0.0000 N   0  0
    4.6660   -0.9830    0.0000 N   0  0
    5.5320    0.5170    0.0000 C   0  0
    4.6660    0.0170    0.0000 C   0  0
    6.3980    0.0170    0.0000 C   0  0
    4.6660    2.0170    0.0000 C   0  0
    6.3980    2.0170    0.0000 C   0  0
    5.5320   -1.4830    0.0000 C   0  0
    3.8000   -1.4830    0.0000 C   0  0
    5.5320   -2.4830    0.0000 C   0  0
    3.8000   -2.4830    0.0000 C   0  0
    4.6660    3.0170    0.0000 C   0  0
    6.3980    3.0170    0.0000 C   0  0
    6.4260   -0.9480    0.0000 C   0  0
    2.9060   -0.9480    0.0000 C   0  0
    6.4260   -3.0170    0.0000 C   0  0
    2.9060   -3.0170    0.0000 C   0  0
    7.3320   -1.4620    0.0000 C   0  0
    2.0000   -1.4620    0.0000 C   0  0
    7.3320   -2.5040    0.0000 C   0  0
    2.0000   -2.5040    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  2  4  1  0
  2  7  1  0
  2  8  1  0
  3  5  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4  6  1  0
  7 13  1  0
  8 14  1  0
  9 11  2  0
  9 15  1  0
 10 12  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
 18 22  2  0
 19 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00392

> <Synonyms>
Ethopropazine

> <Origin>
Drug

> <PreferredName>
Ethopropazine

> <Canonical_Smiles>
CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13

> <MMDid>
35900

> <Molecular_Formula>
C19H24N2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.166019

$$$$

  SciTegic01210910592D

 32 34  0  0  0  0            999 V2000
    2.0000    3.7500    0.0000 Cl  0  0
    2.7320    4.7500    0.0000 F   0  0
    4.7320    4.7500    0.0000 F   0  0
    3.7320    5.7500    0.0000 F   0  0
    6.3300   -3.7500    0.0000 O   0  0
    4.5980    0.2500    0.0000 O   0  0
    9.7940   -2.7500    0.0000 O   0  0
    5.4640    1.7500    0.0000 N   0  0
    6.3300    0.2500    0.0000 N   0  0
    8.9280   -5.2500    0.0000 N   0  0
   10.6600   -4.2500    0.0000 N   0  0
    4.5980    2.2500    0.0000 C   0  0
    3.7320    3.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    6.3300   -0.7500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    6.3300   -2.7500    0.0000 C   0  0
    2.8660    3.2500    0.0000 C   0  0
    7.1960   -1.2500    0.0000 C   0  0
    5.4640   -1.2500    0.0000 C   0  0
    2.8660    2.2500    0.0000 C   0  0
    7.1960   -2.2500    0.0000 C   0  0
    5.4640   -2.2500    0.0000 C   0  0
    5.4640    0.7500    0.0000 C   0  0
    3.7320    4.7500    0.0000 C   0  0
    7.1960   -4.2500    0.0000 C   0  0
    8.0620   -3.7500    0.0000 C   0  0
    8.9280   -4.2500    0.0000 C   0  0
    7.1960   -5.2500    0.0000 C   0  0
    8.0620   -5.7500    0.0000 C   0  0
    9.7940   -3.7500    0.0000 C   0  0
   11.5260   -3.7500    0.0000 C   0  0
  1 18  1  0
  2 25  1  0
  3 25  1  0
  4 25  1  0
  5 17  1  0
  5 26  1  0
  6 24  2  0
  7 31  2  0
  8 12  1  0
  8 24  1  0
  9 15  1  0
  9 24  1  0
 10 28  2  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 14  2  0
 12 16  1  0
 13 14  1  0
 13 18  2  0
 13 25  1  0
 15 19  2  0
 15 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 28 31  1  0
 29 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00398

> <Synonyms>
Sorafenib

> <Origin>
Drug

> <PreferredName>
Sorafenib

> <Canonical_Smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <MMDid>
35901

> <Molecular_Formula>
C21H16ClF3N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.08630331

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    9.2620   -2.2730    0.0000 Cl  0  0
    4.9890   -0.5180    0.0000 O   0  0
    3.3430    0.0200    0.0000 O   0  0
    4.9890   -4.0280    0.0000 O   0  0
    4.6320    1.1770    0.0000 N   0  0
    5.2530    3.0780    0.0000 N   0  0
    5.2620   -2.2730    0.0000 N   0  0
    2.8660   -1.2730    0.0000 N   0  0
    2.8660   -3.2730    0.0000 N   0  0
    6.7620   -3.1390    0.0000 N   0  0
    5.6100    1.3830    0.0000 C   0  0
    3.9640    1.9210    0.0000 C   0  0
    5.9210    2.3340    0.0000 C   0  0
    4.2750    2.8720    0.0000 C   0  0
    4.6780   -1.4680    0.0000 C   0  0  2  0  0  0
    4.3210    0.2260    0.0000 C   0  0
    5.5640    4.0280    0.0000 C   0  0
    3.7320   -1.7730    0.0000 C   0  0
    3.7320   -2.7730    0.0000 C   0  0
    4.6780   -3.0780    0.0000 C   0  0
    6.2620   -2.2730    0.0000 C   0  0
    6.7620   -1.4070    0.0000 C   0  0
    2.0000   -1.7730    0.0000 C   0  0
    2.0000   -2.7730    0.0000 C   0  0
    7.7620   -1.4070    0.0000 C   0  0
    7.7620   -3.1390    0.0000 C   0  0
    8.2620   -2.2730    0.0000 C   0  0
  1 27  1  0
 15  2  1  6
  2 16  1  0
  3 16  2  0
  4 20  2  0
  5 11  1  0
  5 12  1  0
  5 16  1  0
  6 13  1  0
  6 14  1  0
  6 17  1  0
  7 15  1  0
  7 20  1  0
  7 21  1  0
  8 18  2  0
  8 23  1  0
  9 19  2  0
  9 24  1  0
 10 21  2  0
 10 26  1  0
 11 13  1  0
 12 14  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 25  2  0
 23 24  2  0
 25 27  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00402

> <Synonyms>
Eszopiclone

> <Origin>
Drug

> <PreferredName>
Eszopiclone

> <Canonical_Smiles>
CN1CCN(CC1)C(=O)O[C@@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4

> <MMDid>
35902

> <Molecular_Formula>
C17H17ClN6O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.10506671

$$$$

  SciTegic01210910592D

 69 72  0  0  1  0            999 V2000
   17.9920   -7.6350    0.0000 S   0  0
    7.4000   -1.0170    0.0000 O   0  0
    4.4180    1.0100    0.0000 O   0  0
    8.0680   -1.7610    0.0000 O   0  0
    4.6820    4.6050    0.0000 O   0  0
   12.3390   -2.6310    0.0000 O   0  0
    9.7600   -4.9450    0.0000 O   0  0
    2.4140    3.2420    0.0000 O   0  0
    3.7030    4.3990    0.0000 O   0  0
   13.0060   -3.3760    0.0000 O   0  0
    7.9280    6.1750    0.0000 O   0  0
   17.0140   -7.8420    0.0000 O   0  0
   18.9710   -7.4290    0.0000 O   0  0
   18.1980   -8.6140    0.0000 O   0  0
   17.7860   -6.6570    0.0000 O   0  0
    5.7530   -0.4790    0.0000 N   0  0
    6.7780   -2.9180    0.0000 N   0  0
    5.7070    2.1660    0.0000 N   0  0
    4.8210   -4.9400    0.0000 N   0  0
    6.3280    4.0670    0.0000 N   0  0
    9.4030   -3.2500    0.0000 N   0  0
   11.7170   -4.5320    0.0000 N   0  0
   13.0530   -6.0210    0.0000 N   0  0
    8.2850    4.4800    0.0000 N   0  0
    6.0640    0.4720    0.0000 C   0  0  2  0  0  0
    7.0420    0.6780    0.0000 C   0  0
    6.1100   -2.1740    0.0000 C   0  0  1  0  0  0
    5.1320   -2.3800    0.0000 C   0  0
    7.3530    1.6280    0.0000 C   0  0
    4.8210   -3.3310    0.0000 C   0  0
    6.4210   -1.2230    0.0000 C   0  0
    5.3960    1.2160    0.0000 C   0  0
    3.8750   -3.6350    0.0000 C   0  0
    8.3320    1.8340    0.0000 C   0  0
    5.0390    2.9110    0.0000 C   0  0  1  0  0  0
    3.8750   -4.6350    0.0000 C   0  0
    5.4050   -4.1350    0.0000 C   0  0
    4.0600    2.7040    0.0000 C   0  0
    7.7570   -2.7120    0.0000 C   0  0
    5.3500    3.8610    0.0000 C   0  0
    8.6420    2.7850    0.0000 C   0  0
    3.0090   -3.1350    0.0000 C   0  0
   11.0500   -3.7880    0.0000 C   0  0  1  0  0  0
    6.6390    5.0180    0.0000 C   0  0  1  0  0  0
    8.4250   -3.4560    0.0000 C   0  0
    3.0090   -5.1350    0.0000 C   0  0
   11.3600   -2.8380    0.0000 C   0  0  1  0  0  0
    2.1430   -3.6350    0.0000 C   0  0
    5.9710    5.7620    0.0000 C   0  0
    2.1430   -4.6350    0.0000 C   0  0
   10.0710   -3.9940    0.0000 C   0  0
   13.3640   -5.0700    0.0000 C   0  0  2  0  0  0
    3.3930    3.4490    0.0000 C   0  0
   12.6960   -4.3260    0.0000 C   0  0
    6.2820    6.7130    0.0000 C   0  0
   14.3420   -4.8640    0.0000 C   0  0
    7.6170    5.2240    0.0000 C   0  0
   10.6920   -2.0930    0.0000 C   0  0
   15.0100   -5.6090    0.0000 C   0  0
    5.6140    7.4570    0.0000 C   0  0
    7.2600    6.9190    0.0000 C   0  0
   15.9890   -5.4020    0.0000 C   0  0
   14.6990   -6.5590    0.0000 C   0  0
    5.9240    8.4080    0.0000 C   0  0
    7.5710    7.8690    0.0000 C   0  0
    6.9030    8.6140    0.0000 C   0  0
   16.6560   -6.1470    0.0000 C   0  0
   15.3670   -7.3030    0.0000 C   0  0
   16.3460   -7.0970    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
  1 14  2  0
  1 15  2  0
  2 31  2  0
  3 32  2  0
  4 39  2  0
  5 40  2  0
  6 47  1  0
  7 51  2  0
  8 53  1  0
  9 53  2  0
 10 54  2  0
 11 57  2  0
 12 69  1  0
 25 16  1  1
 16 31  1  0
 27 17  1  1
 17 39  1  0
 18 32  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 40  1  0
 20 44  1  0
 21 45  1  0
 21 51  1  0
 43 22  1  6
 22 54  1  0
 52 23  1  6
 24 57  1  0
 25 26  1  0
 25 32  1  0
 26 29  1  0
 27 28  1  0
 27 31  1  0
 28 30  1  0
 29 34  1  0
 30 33  1  0
 30 37  2  0
 33 36  2  0
 33 42  1  0
 34 41  1  0
 35 38  1  1
 35 40  1  0
 36 46  1  0
 38 53  1  0
 39 45  1  0
 42 48  2  0
 43 47  1  0
 43 51  1  0
 44 49  1  1
 44 57  1  0
 46 50  2  0
 47 58  1  1
 48 50  1  0
 49 55  1  0
 52 54  1  0
 52 56  1  0
 55 60  2  0
 55 61  1  0
 56 59  1  0
 59 62  2  0
 59 63  1  0
 60 64  1  0
 61 65  2  0
 62 67  1  0
 63 68  2  0
 64 66  2  0
 65 66  1  0
 67 69  2  0
 68 69  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00403

> <Synonyms>
Ceruletide

> <Origin>
Drug

> <PreferredName>
Ceruletide

> <Canonical_Smiles>
CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(OS(=O)(=O)O)cc3)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N

> <MMDid>
35903

> <Molecular_Formula>
C45H57N9O14S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
9

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.374572

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    4.5980   -3.5000    0.0000 Br  0  0
    2.8660    2.5000    0.0000 N   0  0
    5.4640    2.0000    0.0000 N   0  0
    4.5980    0.5000    0.0000 C   0  0  1  0  0  0
    3.7320    1.0000    0.0000 C   0  0
    3.7320    2.0000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    6.3300    0.5000    0.0000 C   0  0
    2.0000    2.0000    0.0000 C   0  0
    2.8660    3.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    7.1960    1.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
  1 17  1  0
  2  6  1  0
  2 12  1  0
  2 13  1  0
  3  8  2  0
  3 18  1  0
  4  5  1  6
  4  7  1  0
  4  8  1  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  9 14  1  0
 10 15  2  0
 11 16  2  0
 14 17  2  0
 15 17  1  0
 16 19  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00405

> <Synonyms>
Dexbrompheniramine

> <Origin>
Drug

> <PreferredName>
Dexbrompheniramine

> <Canonical_Smiles>
CN(C)CC[C@@H](c1ccc(Br)cc1)c2ccccn2

> <MMDid>
35904

> <Molecular_Formula>
C16H19BrN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.0731606

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    9.7940    2.7500    0.0000 N   0  0
    6.3300   -3.2500    0.0000 N   0  0
    2.8660    2.7500    0.0000 N   0  3
    6.3300    0.7500    0.0000 C   0  0
    7.1960    1.2500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    7.1960    2.2500    0.0000 C   0  0
    7.1960   -0.7500    0.0000 C   0  0
    8.0620    0.7500    0.0000 C   0  0
    5.4640   -0.7500    0.0000 C   0  0
    5.4640    2.2500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    8.9280    2.2500    0.0000 C   0  0
    6.3300   -2.2500    0.0000 C   0  0
    3.7320    2.2500    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
    7.1960   -1.7500    0.0000 C   0  0
    8.9280    1.2500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    9.7940    3.7500    0.0000 C   0  0
   10.6600    2.2500    0.0000 C   0  0
    5.4640   -3.7500    0.0000 C   0  0
    7.1960   -3.7500    0.0000 C   0  0
    2.8660    3.7500    0.0000 C   0  0
    2.0000    2.2500    0.0000 C   0  0
  1 14  1  0
  1 23  1  0
  1 24  1  0
  2 15  1  0
  2 25  1  0
  2 26  1  0
  3 16  2  0
  3 27  1  0
  3 28  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  5 10  1  0
  6  9  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 17  1  0
  9 18  1  0
 10 19  2  0
 11 20  2  0
 12 21  2  0
 13 22  2  0
 14 17  2  0
 14 19  1  0
 15 18  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00406

> <Synonyms>
Gentian Violet

> <Origin>
Drug

> <PreferredName>
Gentian Violet

> <Canonical_Smiles>
CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C

> <MMDid>
35905

> <Molecular_Formula>
C25H30N3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
372.244521

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    2.8660   -3.1010    0.0000 Br  0  0
    3.7320    0.3990    0.0000 O   0  0
    2.8660   -1.1010    0.0000 O   0  0
    6.3300   -1.1010    0.0000 O   0  0
    7.2440    1.4920    0.0000 N   0  0
    5.4640    0.3990    0.0000 N   0  0
    6.3300    1.8990    0.0000 C   0  0  1  0  0  0
    6.4350    2.8930    0.0000 C   0  0
    7.4130    3.1010    0.0000 C   0  0
    7.9130    2.2350    0.0000 C   0  0
    5.4640    1.3990    0.0000 C   0  0
    7.4520    0.5140    0.0000 C   0  0
    8.4030    0.2050    0.0000 C   0  0
    4.5980   -0.1010    0.0000 C   0  0
    4.5980   -1.1010    0.0000 C   0  0
    3.7320   -1.6010    0.0000 C   0  0
    5.4640   -1.6010    0.0000 C   0  0
    3.7320   -2.6010    0.0000 C   0  0
    5.4640   -2.6010    0.0000 C   0  0
    4.5980   -3.1010    0.0000 C   0  0
    2.0000   -1.6010    0.0000 C   0  0
    7.1960   -1.6010    0.0000 C   0  0
  1 18  1  0
  2 14  2  0
  3 16  1  0
  3 21  1  0
  4 17  1  0
  4 22  1  0
  5  7  1  0
  5 10  1  0
  5 12  1  0
  6 11  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  6
  8  9  1  0
  9 10  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00409

> <Synonyms>
Remoxipride

> <Origin>
Drug

> <PreferredName>
Remoxipride

> <Canonical_Smiles>
CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC

> <MMDid>
35906

> <Molecular_Formula>
C16H23BrN2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.0892056

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    5.4640    0.4400    0.0000 O   0  0
    6.3300   -1.0600    0.0000 O   0  0
    2.8660   -0.0600    0.0000 N   0  3
    7.1960    0.4400    0.0000 N   0  0
    3.7320    0.4400    0.0000 C   0  0
    2.0000   -0.5600    0.0000 C   0  0
    2.3660    0.8060    0.0000 C   0  0
    3.3660   -0.9260    0.0000 C   0  0
    4.5980   -0.0600    0.0000 C   0  0
    6.3300   -0.0600    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 10  2  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
  3  8  1  0
  4 10  1  0
  5  9  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00411
DB02487

> <Synonyms>
Carbachol
Carbamyl-Choline

> <Origin>
Drug
Drug

> <PreferredName>
Carbachol

> <Canonical_Smiles>
C[N+](C)(C)CCOC(=O)N

> <MMDid>
35907

> <Molecular_Formula>
C6H15N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
147.113902

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    8.1420    0.4950    0.0000 S   0  0
    4.5980    0.6900    0.0000 N   0  0
    8.1420   -1.1150    0.0000 N   0  0
    9.7260   -0.3100    0.0000 N   0  0
    5.4640    0.1900    0.0000 C   0  0  2  0  0  0
    5.4640   -0.8100    0.0000 C   0  0
    6.3300    0.6900    0.0000 C   0  0
    6.3300   -1.3100    0.0000 C   0  0
    7.1960    0.1900    0.0000 C   0  0
    7.1960   -0.8100    0.0000 C   0  0
    3.7320    0.1900    0.0000 C   0  0
    2.8660    0.6900    0.0000 C   0  0
    8.7260   -0.3100    0.0000 C   0  0
    2.0000    0.1900    0.0000 C   0  0
  1  9  1  0
  1 13  1  0
  5  2  1  1
  2 11  1  0
  3 10  1  0
  3 13  2  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  2  0
 11 12  1  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00413

> <Synonyms>
Pramipexole

> <Origin>
Drug

> <PreferredName>
Pramipexole

> <Canonical_Smiles>
CCCN[C@@H]1CCc2nc(N)sc2C1

> <MMDid>
35908

> <Molecular_Formula>
C10H17N3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.114318

$$$$

  SciTegic01210910592D

 50 54  0  0  1  0            999 V2000
   11.0000    6.9760    0.0000 I   0  5
   11.0000    4.4760    0.0000 I   0  5
    4.1840    7.3820    0.0000 O   0  0
    5.8920    3.7500    0.0000 O   0  0
    2.2010    8.3380    0.0000 O   0  0
    2.2010   10.3310    0.0000 O   0  0
    6.0940    1.5960    0.0000 O   0  0
    7.3800    3.9350    0.0000 O   0  0
    6.5080    8.8380    0.0000 N   0  3
    1.5960    2.3330    0.0000 N   0  3
    5.6480    8.3410    0.0000 C   0  0  1  0  0  0
    2.3590    2.9690    0.0000 C   0  0  2  0  0  0
    6.5080    9.8310    0.0000 C   0  0
    1.7660    1.3550    0.0000 C   0  0
    4.7880    8.8380    0.0000 C   0  0
    5.6480   10.3280    0.0000 C   0  0
    3.2910    2.6270    0.0000 C   0  0
    5.3910    7.3820    0.0000 C   0  0
    4.7880    9.8310    0.0000 C   0  0
    2.6980    1.0120    0.0000 C   0  0
    7.0080    7.9720    0.0000 C   0  0
    7.5080    8.8380    0.0000 C   0  0
    2.1980    3.9410    0.0000 C   0  0
    3.4610    1.6480    0.0000 C   0  0
    0.9560    3.1010    0.0000 C   0  0
    0.6110    2.1630    0.0000 C   0  0
    3.9270    8.3410    0.0000 C   0  0
    5.8870    6.5220    0.0000 C   0  0
    4.0540    3.2630    0.0000 C   0  0
    3.9270   10.3280    0.0000 C   0  0
    2.6950    4.8020    0.0000 C   0  0
    4.3930    1.3050    0.0000 C   0  0
    3.0670    8.8380    0.0000 C   0  0
    4.9860    2.9200    0.0000 C   0  0
    3.0670    9.8310    0.0000 C   0  0
    5.1560    1.9410    0.0000 C   0  0
    5.3910    5.6620    0.0000 C   0  0
    6.8800    6.5220    0.0000 C   0  0
    3.6880    4.8020    0.0000 C   0  0
    2.1980    5.6620    0.0000 C   0  0
    3.6880    6.5220    0.0000 C   0  0
    5.8870    4.8020    0.0000 C   0  0
    4.1840    5.6620    0.0000 C   0  0
    2.6950    6.5220    0.0000 C   0  0
    7.3770    5.6620    0.0000 C   0  0
    6.8800    4.8020    0.0000 C   0  0
    1.3350    8.8380    0.0000 C   0  0
    2.2010   11.3310    0.0000 C   0  0
    6.2650    0.6110    0.0000 C   0  0
    8.3800    3.9350    0.0000 C   0  0
  3 27  1  0
  3 41  1  0
  4 34  1  0
  4 42  1  0
  5 33  1  0
  5 47  1  0
  6 35  1  0
  6 48  1  0
  7 36  1  0
  7 49  1  0
  8 46  1  0
  8 50  1  0
  9 11  1  0
  9 13  1  0
  9 21  1  0
  9 22  1  0
 10 12  1  0
 10 14  1  0
 10 25  1  0
 10 26  1  0
 11 15  1  0
 11 18  1  6
 12 17  1  0
 12 23  1  1
 13 16  1  0
 14 20  1  0
 15 19  2  0
 15 27  1  0
 16 19  1  0
 17 24  2  0
 17 29  1  0
 18 28  1  0
 19 30  1  0
 20 24  1  0
 23 31  1  0
 24 32  1  0
 27 33  2  0
 28 37  2  0
 28 38  1  0
 29 34  2  0
 30 35  2  0
 31 39  2  0
 31 40  1  0
 32 36  2  0
 33 35  1  0
 34 36  1  0
 37 42  1  0
 38 45  2  0
 39 43  1  0
 40 44  2  0
 41 43  2  0
 41 44  1  0
 42 46  2  0
 45 46  1  0
M  CHG  4   1  -1   2  -1   9   1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00416

> <Synonyms>
Metocurine Iodide

> <Origin>
Drug

> <PreferredName>
Metocurine Iodide

> <Canonical_Smiles>
[I-].[I-].COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5

> <MMDid>
35909

> <Molecular_Formula>
C40H48I2N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
906.160174

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    2.2680   -0.2320    0.0000 O   0  0
    5.7320   -0.2320    0.0000 O   0  0
    4.0000   -3.2320    0.0000 O   0  0
    3.1340   -1.7320    0.0000 N   0  0
    4.8660   -1.7320    0.0000 N   0  0
    4.0000   -0.2320    0.0000 C   0  0
    4.5000    0.6340    0.0000 C   0  0  1  0  0  0
    4.0000    1.5000    0.0000 C   0  0
    3.5000    0.6340    0.0000 C   0  0
    5.5000    0.6340    0.0000 C   0  0
    3.1340   -0.7320    0.0000 C   0  0
    4.8660   -0.7320    0.0000 C   0  0
    4.5000    2.3660    0.0000 C   0  0
    2.5000    0.6340    0.0000 C   0  0
    4.0000   -2.2320    0.0000 C   0  0
    4.0000    3.2320    0.0000 C   0  0
    2.0000    1.5000    0.0000 C   0  0
  1 11  2  0
  2 12  2  0
  3 15  2  0
  4 11  1  0
  4 15  1  0
  5 12  1  0
  5 15  1  0
  6  7  1  0
  6  9  1  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  7 10  1  1
  8 13  1  0
  9 14  1  0
 13 16  1  0
 14 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00418

> <Synonyms>
Secobarbital

> <Origin>
Drug

> <PreferredName>
Secobarbital

> <Canonical_Smiles>
CCC[C@@H](C)C1(CC=C)C(=O)NC(=O)NC1=O

> <MMDid>
35910

> <Molecular_Formula>
C12H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.131743

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    6.0010   -1.8450    0.0000 O   0  0
    4.2690   -2.8450    0.0000 O   0  0
    2.5370   -1.8450    0.0000 O   0  0
    6.0010    1.1550    0.0000 O   0  0
    4.2690    0.1550    0.0000 N   0  0
    5.1350   -0.3450    0.0000 C   0  0  1  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  2  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  1  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  2  0  0  0
    3.4030   -0.3450    0.0000 C   0  0
    4.2690    1.1550    0.0000 C   0  0
    6.0010    0.1550    0.0000 C   0  0
    3.4030    1.6550    0.0000 C   0  0
    3.4030    2.6550    0.0000 C   0  0
    2.5370    3.1550    0.0000 C   0  0
  7  1  1  1
  8  2  1  6
  9  3  1  1
  4 12  1  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  6  7  1  0
  6 12  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00419

> <Synonyms>
Miglustat

> <Origin>
Drug

> <PreferredName>
Miglustat

> <Canonical_Smiles>
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <MMDid>
35911

> <Molecular_Formula>
C10H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.147059

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    4.5980   -0.9050    0.0000 O   0  0
    4.5980    1.0950    0.0000 O   0  0
    6.3300    2.0950    0.0000 O   0  0
    2.8660   -1.9050    0.0000 O   0  0
    8.0620    2.0950    0.0000 O   0  0
    7.1960    3.5950    0.0000 N   0  0
    5.4640    0.5950    0.0000 C   0  0
    5.4640   -0.4050    0.0000 C   0  0
    6.3300    1.0950    0.0000 C   0  0
    4.5980   -1.9050    0.0000 C   0  0
    3.7320   -2.4050    0.0000 C   0  0
    5.4640   -2.4050    0.0000 C   0  0
    3.7320   -3.4050    0.0000 C   0  0
    5.4640   -3.4050    0.0000 C   0  0
    4.5980   -3.9050    0.0000 C   0  0
    7.1960    2.5950    0.0000 C   0  0
    2.0000   -2.4050    0.0000 C   0  0
  1  8  1  0
  1 10  1  0
  2  7  1  0
  3  9  1  0
  3 16  1  0
  4 11  1  0
  4 17  1  0
  5 16  2  0
  6 16  1  0
  7  8  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00423

> <Synonyms>
Methocarbamol

> <Origin>
Drug

> <PreferredName>
Methocarbamol

> <Canonical_Smiles>
COc1ccccc1OCC(O)COC(=O)N

> <MMDid>
35912

> <Molecular_Formula>
C11H15NO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.095024

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    5.1350    0.1740    0.0000 O   0  0
    6.0010   -1.3260    0.0000 O   0  0
    2.5370   -1.3260    0.0000 O   0  0
    7.9720    3.4600    0.0000 N   0  0
    8.7090    2.4770    0.0000 C   0  0
    8.4500    1.5110    0.0000 C   0  0
   10.5400    1.7180    0.0000 C   0  0
   10.2820    0.7520    0.0000 C   0  0
    6.1060    1.6690    0.0000 C   0  0
    6.9150    0.2680    0.0000 C   0  0
    6.0010    0.6740    0.0000 C   0  0
    7.4720    4.3260    0.0000 C   0  0
    5.1350   -0.8260    0.0000 C   0  0
    4.2690   -1.3260    0.0000 C   0  0  1  0  0  0
    4.2690   -2.3260    0.0000 C   0  0
    3.4030   -0.8260    0.0000 C   0  0
    5.1350   -2.8260    0.0000 C   0  0
    3.4030   -2.8260    0.0000 C   0  0
    5.1350   -3.8260    0.0000 C   0  0
    3.4030   -3.8260    0.0000 C   0  0
    4.2690   -4.3260    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2 13  2  0
  3 16  1  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 10  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00424

> <Synonyms>
Hyoscyamine

> <Origin>
Drug

> <PreferredName>
Hyoscyamine

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3

> <MMDid>
35913

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    7.3240    1.9560    0.0000 O   0  0
    8.9700    1.4180    0.0000 O   0  0
    5.6780    2.4940    0.0000 O   0  0
   10.6170    0.8800    0.0000 O   0  0
    6.0810   -1.8460    0.0000 N   0  0
    6.0810   -3.4560    0.0000 N   0  0
    4.2690   -1.6510    0.0000 N   0  0
    3.4030   -3.1510    0.0000 N   0  0
    2.5370   -1.6510    0.0000 N   0  0
    7.6810    0.2610    0.0000 C   0  0
    7.3700   -0.6890    0.0000 C   0  0
    6.3920   -0.8960    0.0000 C   0  0
    7.0130    1.0060    0.0000 C   0  0
    8.6600    0.4670    0.0000 C   0  0
    5.1350   -2.1510    0.0000 C   0  0
    6.6650   -2.6510    0.0000 C   0  0
    5.1350   -3.1510    0.0000 C   0  0
    4.2690   -3.6510    0.0000 C   0  0
    6.6560    2.7000    0.0000 C   0  0
    9.9490    1.6240    0.0000 C   0  0
    3.4030   -2.1510    0.0000 C   0  0
    6.9670    3.6510    0.0000 C   0  0
   10.2590    2.5750    0.0000 C   0  0
  1 13  1  0
  1 19  1  0
  2 14  1  0
  2 20  1  0
  3 19  2  0
  4 20  2  0
  5 12  1  0
  5 15  1  0
  5 16  1  0
  6 16  2  0
  6 17  1  0
  7 15  2  0
  7 21  1  0
  8 18  1  0
  8 21  2  0
  9 21  1  0
 10 11  1  0
 10 13  1  0
 10 14  1  0
 11 12  1  0
 15 17  1  0
 17 18  2  0
 19 22  1  0
 20 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00426

> <Synonyms>
Famciclovir

> <Origin>
Drug

> <PreferredName>
Famciclovir

> <Canonical_Smiles>
CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C

> <MMDid>
35914

> <Molecular_Formula>
C14H19N5O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.143705

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    3.5830    1.5000    0.0000 N   0  0
    7.0470    2.5000    0.0000 N   0  0
    2.6690    1.0930    0.0000 C   0  0
    3.4780    2.4940    0.0000 C   0  0
    2.0000    1.8360    0.0000 C   0  0
    2.5000    2.7020    0.0000 C   0  0
    4.4490    1.0000    0.0000 C   0  0
    5.3150    1.5000    0.0000 C   0  0
    6.1810    1.0000    0.0000 C   0  0
    6.1810    0.0000    0.0000 C   0  0
    7.0470    1.5000    0.0000 C   0  0
    5.3150   -0.5000    0.0000 C   0  0
    7.0470   -0.5000    0.0000 C   0  0
    7.9130    1.0000    0.0000 C   0  0
    6.1810   -2.0000    0.0000 C   0  0
    5.3150   -1.5000    0.0000 C   0  0
    7.0470   -1.5000    0.0000 C   0  0
    8.7790    1.5000    0.0000 C   0  0
    6.1810   -3.0000    0.0000 C   0  0
    7.9130    3.0000    0.0000 C   0  0
    8.7790    2.5000    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  7  1  0
  2 11  2  0
  2 20  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 15 16  2  0
 15 17  1  0
 15 19  1  0
 18 21  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00427

> <Synonyms>
Triprolidine

> <Origin>
Drug

> <PreferredName>
Triprolidine

> <Canonical_Smiles>
Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3

> <MMDid>
35915

> <Molecular_Formula>
C19H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.178298

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
    9.0880   -4.1410    0.0000 O   0  0
   11.9360   -2.0720    0.0000 O   0  0
   12.0420    0.7070    0.0000 O   0  0
    2.5900   -3.8210    0.0000 O   0  0
    3.1250   -2.1740    0.0000 O   0  0
    9.3660   -2.3810    0.0000 C   0  0  2  0  0  0
   10.1760   -1.7930    0.0000 C   0  0  2  0  0  0
    9.6760   -3.3320    0.0000 C   0  0  2  0  0  0
   10.9840   -2.3810    0.0000 C   0  0  1  0  0  0
   10.6760   -3.3320    0.0000 C   0  0
    8.4150   -2.0720    0.0000 C   0  0
   10.1760   -0.7930    0.0000 C   0  0
   11.0420   -0.2930    0.0000 C   0  0
    7.6720   -2.7410    0.0000 C   0  0
   11.0420    0.7070    0.0000 C   0  0  2  0  0  0
   11.0420    1.7070    0.0000 C   0  0
   10.0420    0.7070    0.0000 C   0  0
    6.7210   -2.4320    0.0000 C   0  0
   11.9080    2.2070    0.0000 C   0  0
   11.9080    3.2070    0.0000 C   0  0
    5.9780   -3.1010    0.0000 C   0  0
   12.7740    3.7070    0.0000 C   0  0
    5.0270   -2.7920    0.0000 C   0  0
    4.2840   -3.4610    0.0000 C   0  0
   12.7740    4.7070    0.0000 C   0  0
    3.3330   -3.1520    0.0000 C   0  0
  8  1  1  6
  9  2  1  6
 15  3  1  1
  4 26  1  0
  5 26  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 14  1  0
 12 13  2  0
 13 15  1  0
 14 18  2  0
 15 16  1  6
 15 17  1  0
 16 19  1  0
 18 21  1  0
 19 20  1  0
 20 22  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00429

> <Synonyms>
Carboprost Tromethamine

> <Origin>
Drug

> <PreferredName>
Carboprost Tromethamine

> <Canonical_Smiles>
CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)O

> <MMDid>
35916

> <Molecular_Formula>
C21H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.256275

$$$$

  SciTegic01210910592D

 42 46  0  0  1  0            999 V2000
    7.0470    1.0400    0.0000 S   0  0
    4.4490    2.5400    0.0000 S   0  0
    9.6270    3.2530    0.0000 O   0  0
    6.1810    4.5400    0.0000 O   0  0
   10.8540    2.0500    0.0000 O   0  0
    7.9130    4.5400    0.0000 O   0  0
   12.7100   -1.0420    0.0000 O   0  0
   15.1650    1.4030    0.0000 O   0  0
    9.8110   -1.8120    0.0000 O   0  0
    7.9130    2.5400    0.0000 N   0  0
    9.6270    0.8270    0.0000 N   0  0
   11.0380   -0.5900    0.0000 N   0  0
    2.6690    2.6330    0.0000 N   0  0
    3.4780    4.0350    0.0000 N   0  0
    2.0000    3.3760    0.0000 N   0  0
   11.9280   -3.9380    0.0000 N   0  0
    2.5000    4.2420    0.0000 N   0  0
    7.9130    1.5400    0.0000 C   0  0  1  0  0  0
    8.9210    1.5360    0.0000 C   0  0
    8.9210    2.5440    0.0000 C   0  0
    7.0470    3.0400    0.0000 C   0  0
    6.1810    2.5400    0.0000 C   0  0
    6.1810    1.5400    0.0000 C   0  0
   10.5930    1.0840    0.0000 C   0  0
    5.3150    3.0400    0.0000 C   0  0
    7.0470    4.0400    0.0000 C   0  0
   11.2990    0.3760    0.0000 C   0  0  1  0  0  0
   12.2650    0.6320    0.0000 C   0  0
   12.5260    1.5980    0.0000 C   0  0
   12.9710   -0.0760    0.0000 C   0  0
   11.7440   -1.2980    0.0000 C   0  0
    3.5830    3.0400    0.0000 C   0  0
   13.4930    1.8550    0.0000 C   0  0
   13.9370    0.1810    0.0000 C   0  0
   11.4830   -2.2640    0.0000 C   0  0
   14.1980    1.1460    0.0000 C   0  0
   10.5160   -2.5210    0.0000 C   0  0
   12.1880   -2.9720    0.0000 C   0  0
    2.4610    1.6550    0.0000 C   0  0
   10.2560   -3.4860    0.0000 C   0  0
   10.9610   -4.1950    0.0000 C   0  0
   10.7000   -5.1600    0.0000 C   0  0
 18  1  1  1
  1 23  1  0
  2 25  1  0
  2 32  1  0
  3 20  2  0
  4 26  1  0
  5 24  2  0
  6 26  2  0
  7 31  2  0
  8 36  1  0
  9 37  2  0
 10 18  1  0
 10 20  1  0
 10 21  1  0
 11 19  1  0
 11 24  1  0
 27 12  1  1
 12 31  1  0
 13 15  1  0
 13 32  1  0
 13 39  1  0
 14 17  1  0
 14 32  2  0
 15 17  2  0
 16 38  1  0
 16 41  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 22 25  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 29 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  2  0
 34 36  1  0
 35 37  1  0
 35 38  2  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00430

> <Synonyms>
Cefpiramide

> <Origin>
Drug

> <PreferredName>
Cefpiramide

> <Canonical_Smiles>
CC1=CC(=O)C(=CN1)C(=O)N[C@@H](C(=O)NC2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5

> <MMDid>
35917

> <Molecular_Formula>
C25H24N8O7S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.120939

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    5.9640    1.5060    0.0000 F   0  0
    6.3300    2.8720    0.0000 F   0  0
    4.9640    3.2380    0.0000 F   0  0
    4.5410   -1.2150    0.0000 O   0  0
    2.6440   -2.9750    0.0000 O   0  0
    5.8140   -2.8710    0.0000 O   0  0
    2.0000    0.3720    0.0000 O   0  0
    3.7320    3.3720    0.0000 O   0  0
    3.7320    0.3720    0.0000 N   0  0
    2.8660    1.8720    0.0000 N   0  0
    3.7320   -0.6280    0.0000 C   0  0  1  0  0  0
    3.2320   -2.1660    0.0000 C   0  0  1  0  0  0
    2.9230   -1.2150    0.0000 C   0  0
    4.2320   -2.1660    0.0000 C   0  0  1  0  0  0
    4.8200   -2.9750    0.0000 C   0  0
    4.5980    0.8720    0.0000 C   0  0
    2.8660    0.8720    0.0000 C   0  0
    4.5980    1.8720    0.0000 C   0  0
    3.7320    2.3720    0.0000 C   0  0
    5.4640    2.3720    0.0000 C   0  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
  4 11  1  0
  4 14  1  0
 12  5  1  1
  6 15  1  0
  7 17  2  0
  8 19  2  0
 11  9  1  6
  9 16  1  0
  9 17  1  0
 10 17  1  0
 10 19  1  0
 11 13  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 16 18  2  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00432

> <Synonyms>
Trifluridine

> <Origin>
Drug

> <PreferredName>
Trifluridine

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F

> <MMDid>
35918

> <Molecular_Formula>
C10H11F3N2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.0620076

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    6.0870    2.8210    0.0000 O   0  0
    8.0520    3.1400    0.0000 O   0  0
    4.2690   -3.5040    0.0000 O   0  0
    6.0810   -0.6990    0.0000 N   0  0
    4.2690   -0.5040    0.0000 N   0  0
    6.0810   -2.3080    0.0000 N   0  0
    3.4030   -2.0040    0.0000 N   0  0
    2.5370   -0.5040    0.0000 N   0  0
    6.3920    0.2520    0.0000 C   0  0  1  0  0  0
    7.3450    1.5590    0.0000 C   0  0  2  0  0  0
    6.3950    1.8700    0.0000 C   0  0  2  0  0  0
    5.8060    1.0620    0.0000 C   0  0
    7.3440    0.5590    0.0000 C   0  0
    8.1550    2.1450    0.0000 C   0  0
    5.1350   -1.0040    0.0000 C   0  0
    8.1520   -0.0300    0.0000 C   0  0
    6.6650   -1.5040    0.0000 C   0  0
    5.1350   -2.0040    0.0000 C   0  0
    4.2690   -2.5040    0.0000 C   0  0
    3.4030   -1.0040    0.0000 C   0  0
 11  1  1  6
  2 14  1  0
  3 19  2  0
  9  4  1  1
  4 15  1  0
  4 17  1  0
  5 15  1  0
  5 20  1  0
  6 17  2  0
  6 18  1  0
  7 19  1  0
  7 20  2  0
  8 20  1  0
  9 12  1  0
  9 13  1  0
 10 11  1  0
 10 13  1  0
 10 14  1  1
 11 12  1  0
 13 16  2  0
 15 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00442

> <Synonyms>
Entecavir

> <Origin>
Drug

> <PreferredName>
Entecavir

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)C3=C)c2N1

> <MMDid>
35919

> <Molecular_Formula>
C12H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.11749

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    5.0180   -0.2290    0.0000 F   0  0
    8.0320    1.2610    0.0000 O   0  0
    4.7950    0.5050    0.0000 O   0  0
   10.0620    0.4870    0.0000 O   0  0
    9.8570    2.4770    0.0000 O   0  0
    2.0000   -3.0480    0.0000 O   0  0
    7.3930    0.0050    0.0000 C   0  0  1  0  0  0
    7.3930   -0.9950    0.0000 C   0  0  2  0  0  0
    6.5270   -1.4950    0.0000 C   0  0  1  0  0  0
    5.6610   -0.9950    0.0000 C   0  0  1  0  0  0
    8.3390    0.3090    0.0000 C   0  0  1  0  0  0
    8.3390   -1.3000    0.0000 C   0  0
    6.5270    0.5050    0.0000 C   0  0
    8.9230   -0.4950    0.0000 C   0  0  2  0  0  0
    5.6610    0.0050    0.0000 C   0  0  2  0  0  0
    4.7510   -1.5020    0.0000 C   0  0  1  0  0  0
    6.5430   -2.5370    0.0000 C   0  0
    7.3930    1.0050    0.0000 C   0  0
    5.6450   -3.0650    0.0000 C   0  0
    4.7430   -2.5440    0.0000 C   0  0
    9.1490    0.8960    0.0000 C   0  0
    9.9230   -0.4950    0.0000 C   0  0
    4.4160   -0.5600    0.0000 C   0  0
    3.8240   -0.9380    0.0000 C   0  0
    3.8080   -3.0940    0.0000 C   0  0
    9.0460    1.8900    0.0000 C   0  0
    2.8760   -1.4660    0.0000 C   0  0
    2.8680   -2.5510    0.0000 C   0  0
 10  1  1  6
 11  2  1  6
 15  3  1  1
  4 21  2  0
  5 26  1  0
  6 28  2  0
  7  8  1  0
  7 11  1  0
  7 13  1  6
  7 18  1  1
  8  9  1  0
  8 12  1  1
  9 10  1  0
  9 17  1  6
 10 15  1  0
 10 16  1  0
 11 14  1  0
 11 21  1  1
 12 14  1  0
 13 15  1  0
 14 22  1  1
 16 20  1  0
 16 23  1  1
 16 24  1  6
 17 19  1  0
 19 20  1  0
 20 25  2  0
 21 26  1  0
 24 27  2  0
 25 28  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00443

> <Synonyms>
Betamethasone

> <Origin>
Drug

> <PreferredName>
Betamethasone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <MMDid>
35920

> <Molecular_Formula>
C22H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.1999032

$$$$

  SciTegic01210910592D

 46 53  0  0  1  0            999 V2000
    4.3360    5.0990    0.0000 S   0  0
    4.2690   -1.0550    0.0000 O   0  0
    7.1990    0.0200    0.0000 O   0  0
    5.1350    0.4450    0.0000 O   0  0
    4.2530    2.9860    0.0000 O   0  0
    8.5830   -1.0940    0.0000 O   0  0
    2.5370   -0.0550    0.0000 O   0  0
    6.0530    2.9930    0.0000 O   0  0
    2.5370    1.9450    0.0000 O   0  0
    3.4490   -4.7980    0.0000 O   0  0
    4.9010   -5.6360    0.0000 O   0  0
    8.5990   -5.5550    0.0000 O   0  0
   10.3310   -2.5550    0.0000 O   0  0
   10.3310   -4.5550    0.0000 O   0  0
    6.0010   -1.0550    0.0000 C   0  0  1  0  0  0
    6.8670   -1.5550    0.0000 C   0  0  1  0  0  0
    5.1350   -1.5550    0.0000 C   0  0  1  0  0  0
    6.8670   -2.5550    0.0000 C   0  0  1  0  0  0
    5.1350   -2.5550    0.0000 C   0  0
    6.0010   -3.0550    0.0000 C   0  0
    6.2100   -0.0830    0.0000 C   0  0
    7.6040   -0.8880    0.0000 C   0  0
    4.2690   -0.0550    0.0000 C   0  0  2  0  0  0
    7.7330   -3.0550    0.0000 C   0  0
    3.4030    0.4450    0.0000 C   0  0  1  0  0  0
    4.2690    1.9450    0.0000 C   0  0  1  0  0  0
    3.4030    1.4450    0.0000 C   0  0  2  0  0  0
    5.1350    1.4450    0.0000 C   0  0  1  0  0  0
    4.2250   -3.0620    0.0000 C   0  0
    6.0170   -4.0960    0.0000 C   0  0
    4.2170   -4.1040    0.0000 C   0  0
    5.1190   -4.6240    0.0000 C   0  0
    6.0450    1.9520    0.0000 C   0  0
    8.5990   -2.5550    0.0000 C   0  0
    7.7330   -4.0550    0.0000 C   0  0
    5.1510    3.5140    0.0000 C   0  0
    8.5990   -4.5550    0.0000 C   0  0
    9.4650   -3.0550    0.0000 C   0  0
    3.8710   -5.7440    0.0000 C   0  0
    9.4650   -4.0550    0.0000 C   0  0
    5.1470    4.5140    0.0000 C   0  0
    5.9540    5.1050    0.0000 C   0  0
    5.6410    6.0550    0.0000 C   0  0
    4.6410    6.0510    0.0000 C   0  0
    7.7330   -6.0550    0.0000 C   0  0
   11.1970   -3.0550    0.0000 C   0  0
  1 41  1  0
  1 44  1  0
 17  2  1  1
 23  2  1  1
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 28  1  0
 26  5  1  6
  5 36  1  0
  6 22  2  0
 25  7  1  6
  8 33  1  0
  8 36  1  0
 27  9  1  1
 10 31  1  0
 10 39  1  0
 11 32  1  0
 11 39  1  0
 12 37  1  0
 12 45  1  0
 13 38  1  0
 13 46  1  0
 14 40  1  0
 15 16  1  0
 15 17  1  0
 15 21  1  1
 16 18  1  0
 16 22  1  6
 17 19  1  0
 18 20  1  6
 18 24  1  0
 19 20  2  0
 19 29  1  0
 20 30  1  0
 23 25  1  0
 24 34  2  0
 24 35  1  0
 25 27  1  0
 26 27  1  0
 26 28  1  0
 28 33  1  1
 29 31  2  0
 30 32  2  0
 31 32  1  0
 34 38  1  0
 35 37  2  0
 36 41  1  0
 37 40  1  0
 38 40  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00444

> <Synonyms>
Teniposide

> <Origin>
Drug

> <PreferredName>
Teniposide

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5COC(O[C@H]5[C@H](O)[C@H]4O)c6cccs6)c7cc8OCOc8cc27

> <MMDid>
35921

> <Molecular_Formula>
C32H32O13S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.156366

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    2.0000    0.9750    0.0000 Cl  0  0
    6.3120    1.1870    0.0000 O   0  0
    2.8660    2.4750    0.0000 O   0  0
    7.5390   -0.0160    0.0000 O   0  0
    4.5980    2.4750    0.0000 O   0  0
    4.5980    0.4750    0.0000 N   0  0
    6.3120   -1.2380    0.0000 N   0  0
    7.7230   -2.6550    0.0000 N   0  0
    4.5980   -0.5250    0.0000 C   0  0
    5.6060   -0.5300    0.0000 C   0  0
    3.7320   -1.0250    0.0000 C   0  0
    5.6060    0.4790    0.0000 C   0  0
    2.8660   -0.5250    0.0000 C   0  0
    3.7320    0.9750    0.0000 C   0  0
    2.8660    0.4750    0.0000 C   0  0
    7.2780   -0.9810    0.0000 C   0  0
    3.7320    1.9750    0.0000 C   0  0
    7.9840   -1.6900    0.0000 C   0  0
    8.9510   -1.4330    0.0000 C   0  0
    9.2110   -0.4680    0.0000 C   0  0
    9.6560   -2.1420    0.0000 C   0  0
   10.1780   -0.2110    0.0000 C   0  0
   10.6230   -1.8850    0.0000 C   0  0
   10.8840   -0.9190    0.0000 C   0  0
  1 15  1  0
  2 12  2  0
  3 17  1  0
  4 16  2  0
  5 17  2  0
  6  9  1  0
  6 12  1  0
  6 14  1  0
  7 10  1  0
  7 16  1  0
  8 18  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 13 15  1  0
 14 15  2  0
 14 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00447
DB04293

> <Synonyms>
Loracarbef
7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

> <Origin>
Drug
Drug

> <PreferredName>
Loracarbef

> <Canonical_Smiles>
NC(C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3

> <MMDid>
35922

> <Molecular_Formula>
C16H16ClN3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.08293471

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    9.4310    5.5830    0.0000 F   0  0
    6.2620   -4.1890    0.0000 O   0  0
    8.8560    1.0370    0.0000 O   0  0
    5.6100   -0.5330    0.0000 N   0  0
    4.6780   -3.3840    0.0000 N   0  0
    4.6780   -4.9940    0.0000 N   0  0
    6.2780   -1.2770    0.0000 C   0  0
    5.9670   -2.2270    0.0000 C   0  0
    4.6320   -0.7390    0.0000 C   0  0
    4.9890   -2.4340    0.0000 C   0  0
    5.9210    0.4180    0.0000 C   0  0
    4.3210   -1.6890    0.0000 C   0  0
    6.8990    0.6240    0.0000 C   0  0
    3.7320   -3.6890    0.0000 C   0  0
    7.2100    1.5750    0.0000 C   0  0
    5.2620   -4.1890    0.0000 C   0  0
    3.7320   -4.6890    0.0000 C   0  0
    2.8660   -3.1890    0.0000 C   0  0
    8.1890    1.7810    0.0000 C   0  0
    2.8660   -5.1890    0.0000 C   0  0
    2.0000   -3.6890    0.0000 C   0  0
    2.0000   -4.6890    0.0000 C   0  0
    8.4990    2.7310    0.0000 C   0  0
    7.8310    3.4760    0.0000 C   0  0
    9.4780    2.9380    0.0000 C   0  0
    8.1420    4.4260    0.0000 C   0  0
    9.7880    3.8880    0.0000 C   0  0
    9.1210    4.6320    0.0000 C   0  0
  1 28  1  0
  2 16  2  0
  3 19  2  0
  4  7  1  0
  4  9  1  0
  4 11  1  0
  5 10  1  0
  5 14  1  0
  5 16  1  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  8 10  1  0
  9 12  1  0
 10 12  2  0
 11 13  1  0
 13 15  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 17 20  1  0
 18 21  2  0
 19 23  1  0
 20 22  2  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00450

> <Synonyms>
Droperidol

> <Origin>
Drug

> <PreferredName>
Droperidol

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34

> <MMDid>
35923

> <Molecular_Formula>
C22H22FN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.1696052

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
   12.2520   -2.0020    0.0000 Cl  0  0
    7.8000    1.5750    0.0000 O   0  0
   10.9160   -1.8310    0.0000 O   0  0
    8.6660    2.0750    0.0000 O   0  0
   10.4140    2.1100    0.0000 O   0  0
    6.4160    1.9820    0.0000 O   0  0
    5.1360   -0.9490    0.0000 O   0  0
   12.2520    2.1530    0.0000 O   0  0
    5.1400    2.1000    0.0000 O   0  0
    2.5360    0.6100    0.0000 O   0  0
    6.9170   -1.9590    0.0000 N   0  0
    4.2680    0.6030    0.0000 N   0  0
    7.8000   -0.4250    0.0000 C   0  0  2  0  0  0
    9.5320   -0.4250    0.0000 C   0  0  2  0  0  0
    8.6660   -0.9250    0.0000 C   0  0
    7.8000    0.5750    0.0000 C   0  0  1  0  0  0
    6.9060   -0.9590    0.0000 C   0  0  1  0  0  0
   10.4260   -0.9590    0.0000 C   0  0  1  0  0  0
    9.5320    0.5750    0.0000 C   0  0
    8.6660    1.0750    0.0000 C   0  0
    6.9060    1.1100    0.0000 C   0  0
   11.3320   -0.4460    0.0000 C   0  0
    6.0000   -0.4460    0.0000 C   0  0
   10.4260    1.1100    0.0000 C   0  0
    6.0000    0.5960    0.0000 C   0  0
   11.3320    0.5960    0.0000 C   0  0
    9.9160   -1.8200    0.0000 C   0  0
   12.2630   -1.0020    0.0000 C   0  0
    7.7890   -2.4490    0.0000 C   0  0
    6.0570   -2.4690    0.0000 C   0  0
   12.2630    1.1530    0.0000 C   0  0
    5.1360    1.1000    0.0000 C   0  0
   13.2070   -0.4670    0.0000 C   0  0
   13.2070    0.6180    0.0000 C   0  0
    3.4040    1.1060    0.0000 C   0  0
  1 28  1  0
 16  2  1  6
 18  3  1  1
  4 20  2  0
  5 24  1  0
  6 21  2  0
  7 23  2  0
  8 31  1  0
  9 32  1  0
 10 35  1  0
 17 11  1  6
 11 29  1  0
 11 30  1  0
 12 32  1  0
 12 35  1  0
 13 15  1  1
 13 16  1  0
 13 17  1  0
 14 15  1  0
 14 18  1  0
 14 19  1  1
 16 20  1  0
 16 21  1  1
 17 23  1  0
 18 22  1  0
 18 27  1  6
 19 20  1  0
 19 24  2  0
 21 25  1  0
 22 26  2  0
 22 28  1  0
 23 25  1  0
 24 26  1  0
 25 32  2  0
 26 31  1  0
 28 33  2  0
 31 34  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00453

> <Synonyms>
Clomocycline

> <Origin>
Drug

> <PreferredName>
Clomocycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)\NCO)\C1=O

> <MMDid>
35924

> <Molecular_Formula>
C23H25ClN2O9

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.12486071

$$$$

  SciTegic01210910592D

 53 58  0  0  1  0            999 V2000
    6.7900    4.4230    0.0000 O   0  0
    6.8100    2.6910    0.0000 O   0  0
    8.8070    6.2130    0.0000 O   0  0
    7.3110    5.3420    0.0000 O   0  0
    2.8660   -0.7930    0.0000 O   0  0
    3.7320   -2.2930    0.0000 O   0  0
    8.1410   -6.6180    0.0000 O   0  0
    6.8560   -5.4560    0.0000 O   0  0
    9.3350    1.0770    0.0000 N   0  0
    7.8650   -0.2920    0.0000 N   0  0
   10.8700   -0.2920    0.0000 N   0  0
    9.3690   -1.6620    0.0000 N   0  0
    8.8350    2.6790    0.0000 C   0  0  2  0  0  0
    8.2990    3.5740    0.0000 C   0  0  1  0  0  0
    9.8360    2.6790    0.0000 C   0  0
    8.5330    1.7120    0.0000 C   0  0
    7.8350    2.6790    0.0000 C   0  0
    8.8140    4.4810    0.0000 C   0  0
   10.1710    1.7450    0.0000 C   0  0
   10.3710    3.5740    0.0000 C   0  0
    9.8570    4.4810    0.0000 C   0  0
    7.3000    3.5630    0.0000 C   0  0
    7.5660    1.4440    0.0000 C   0  0
   11.1380    1.4440    0.0000 C   0  0
    7.2980    0.4760    0.0000 C   0  0
    8.3110    5.3450    0.0000 C   0  0
    6.3300    0.2080    0.0000 C   0  0
   11.4380    0.5090    0.0000 C   0  0
    6.3300   -0.7930    0.0000 C   0  0
    7.2980   -1.0610    0.0000 C   0  0
   12.4080    0.2420    0.0000 C   0  0
    5.4640   -1.2930    0.0000 C   0  0
    5.5340    0.8140    0.0000 C   0  0
   11.4720   -1.0280    0.0000 C   0  0
   12.4080   -0.7600    0.0000 C   0  0
    7.5990   -1.9950    0.0000 C   0  0
    8.5670   -2.2960    0.0000 C   0  0
    5.7900    4.4110    0.0000 C   0  0
    8.8680   -3.2310    0.0000 C   0  0
    4.5980   -0.7930    0.0000 C   0  0
   11.1720   -1.9950    0.0000 C   0  0
   10.1710   -2.2630    0.0000 C   0  0
   13.2030    0.8470    0.0000 C   0  0
    9.8690   -3.2310    0.0000 C   0  0
    8.1980   -3.9720    0.0000 C   0  0
    8.3040    7.0770    0.0000 C   0  0
   13.2060   -1.3620    0.0000 C   0  0
   10.4620   -4.0360    0.0000 C   0  0
    3.7320   -1.2930    0.0000 C   0  0
    8.5040   -4.9240    0.0000 C   0  0
   14.1270   -0.9710    0.0000 C   0  0
    7.8340   -5.6660    0.0000 C   0  0
    2.0000   -1.2930    0.0000 C   0  0
  1 22  1  0
  1 38  1  0
  2 22  2  0
  3 26  1  0
  3 46  1  0
  4 26  2  0
  5 49  1  0
  5 53  1  0
  6 49  2  0
  7 52  1  0
  8 52  2  0
  9 16  1  0
  9 19  2  0
 10 25  1  0
 10 30  1  0
 11 28  1  0
 11 34  1  0
 12 37  1  0
 12 42  2  0
 13 14  1  0
 13 15  1  0
 13 16  1  6
 13 17  1  1
 14 18  1  0
 14 22  1  6
 15 19  1  0
 15 20  2  0
 16 23  2  0
 18 21  2  0
 18 26  1  0
 19 24  1  0
 20 21  1  0
 23 25  1  0
 24 28  2  0
 25 27  2  0
 27 29  1  0
 27 33  1  0
 28 31  1  0
 29 30  2  0
 29 32  1  0
 30 36  1  0
 31 35  2  0
 31 43  1  0
 32 40  1  0
 34 35  1  0
 34 41  2  0
 35 47  1  0
 36 37  2  0
 37 39  1  0
 39 44  2  0
 39 45  1  0
 40 49  1  0
 41 42  1  0
 42 44  1  0
 44 48  1  0
 45 50  1  0
 47 51  2  0
 50 52  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00460

> <Synonyms>
Verteporfin

> <Origin>
Drug

> <PreferredName>
Verteporfin

> <Canonical_Smiles>
COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(=O)O)c5C)C(=C4C)C=C)C6=CC=C([C@@H](C(=O)OC)[C@@]36C)C(=O)OC

> <MMDid>
35925

> <Molecular_Formula>
C41H42N4O8

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.300266

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    2.0000   -0.0740    0.0000 O   0  0
    8.1800    0.2530    0.0000 O   0  0
    7.7320   -1.4200    0.0000 O   0  0
   11.0780   -0.5240    0.0000 O   0  0
    4.2550    2.8750    0.0000 N   0  3
    4.7320    0.9270    0.0000 C   0  0
    4.9910    1.8930    0.0000 C   0  0
    3.0000   -0.0730    0.0000 C   0  0
    2.5000    0.7930    0.0000 C   0  0
    6.4370   -0.1180    0.0000 C   0  0
    6.8560    1.4450    0.0000 C   0  0
    7.2140    0.5110    0.0000 C   0  0
    4.3590    3.8700    0.0000 C   0  0
    3.3410    3.2820    0.0000 C   0  0
    8.4390   -0.7130    0.0000 C   0  0
    9.4050   -0.9720    0.0000 C   0  0
   10.1120   -0.2650    0.0000 C   0  0
    9.6640   -1.9380    0.0000 C   0  0
   10.6300   -2.1970    0.0000 C   0  0
    8.9570   -2.6450    0.0000 C   0  0
   10.8890   -3.1630    0.0000 C   0  0
    9.2160   -3.6110    0.0000 C   0  0
   10.1820   -3.8700    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2 12  1  0
  2 15  1  0
  3 15  2  0
  4 17  1  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  5 14  1  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  7 11  1  0
  8  9  1  0
 10 12  1  0
 11 12  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00462

> <Synonyms>
Methylscopolamine

> <Origin>
Drug

> <PreferredName>
Methylscopolamine

> <Canonical_Smiles>
C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4

> <MMDid>
35926

> <Molecular_Formula>
C18H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
318.171083

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    2.0000    0.6340    0.0000 O   0  0
    5.4640    0.6340    0.0000 O   0  0
    3.7320   -2.3660    0.0000 O   0  0
    2.8660   -0.8660    0.0000 N   0  0
    4.5980   -0.8660    0.0000 N   0  0
    3.7320    0.6340    0.0000 C   0  0
    4.2320    1.5000    0.0000 C   0  0
    3.2320    1.5000    0.0000 C   0  0
    2.8660    0.1340    0.0000 C   0  0
    4.5980    0.1340    0.0000 C   0  0
    3.7320    2.3660    0.0000 C   0  0
    2.2320    1.5000    0.0000 C   0  0
    3.7320   -1.3660    0.0000 C   0  0
    2.0000   -1.3660    0.0000 C   0  0
  1  9  2  0
  2 10  2  0
  3 13  2  0
  4  9  1  0
  4 13  1  0
  4 14  1  0
  5 10  1  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00463

> <Synonyms>
Metharbital

> <Origin>
Drug

> <PreferredName>
Metharbital

> <Canonical_Smiles>
CCC1(CC)C(=O)NC(=O)N(C)C1=O

> <MMDid>
35927

> <Molecular_Formula>
C9H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.100443

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    3.4030    0.0000    0.0000 S   0  0
    4.2690    0.5000    0.0000 O   0  0
    2.5370   -0.5000    0.0000 O   0  0
    2.9030    0.8660    0.0000 O   0  0
    3.9030   -0.8660    0.0000 O   0  0
   10.3310    0.0000    0.0000 C   0  0
   11.1970    0.5000    0.0000 C   0  0
    9.4650    0.5000    0.0000 C   0  0
   12.0630    0.0000    0.0000 C   0  0
    8.5990    0.0000    0.0000 C   0  0
   12.9290    0.5000    0.0000 C   0  0
    7.7330    0.5000    0.0000 C   0  0
   13.7950    0.0000    0.0000 C   0  0
    6.8670    0.0000    0.0000 C   0  0
   14.6610    0.5000    0.0000 C   0  0
    6.0010    0.5000    0.0000 C   0  0
   15.5270    0.0000    0.0000 C   0  0
    5.1350    0.0000    0.0000 C   0  0
   16.3930    0.5000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2 18  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00464

> <Synonyms>
Sodium Tetradecyl Sulfate

> <Origin>
Drug

> <PreferredName>
Sodium Tetradecyl Sulfate

> <Canonical_Smiles>
CCCCCCCCCCCCCCOS(=O)(=O)O

> <MMDid>
35928

> <Molecular_Formula>
C14H30O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.186481

$$$$

  SciTegic01210910592D

 43 51  0  0  1  0            999 V2000
    1.1420    0.7940    0.0000 O   0  0
    1.1420   10.5280    0.0000 O   0  0
    1.3980    3.3520    0.0000 O   0  0
    1.3980   13.0850    0.0000 O   0  0
    4.1290    1.5830    0.0000 O   0  0
    6.8420    3.4400    0.0000 O   0  0
    4.1290   11.3170    0.0000 O   0  0
    6.8420   13.1740    0.0000 O   0  0
    0.0000    2.2880    0.0000 O   0  0
    0.0000   12.0220    0.0000 O   0  0
    3.2730    6.9140    0.0000 O   0  0
    7.0830    1.6080    0.0000 O   0  0
    7.0830   11.3420    0.0000 O   0  0
    2.3020    2.3960    0.0000 C   0  0  1  0  0  0
    1.6390    1.6560    0.0000 C   0  0  1  0  0  0
    2.3020   12.1300    0.0000 C   0  0  1  0  0  0
    3.2160    1.9900    0.0000 C   0  0  2  0  0  0
    1.6390   11.3900    0.0000 C   0  0  1  0  0  0
    2.1360    0.7960    0.0000 C   0  0  1  0  0  0
    3.2160   11.7240    0.0000 C   0  0  2  0  0  0
    2.1360   10.5290    0.0000 C   0  0
    2.4060    3.3910    0.0000 C   0  0  1  0  0  0
    3.1090    1.0010    0.0000 C   0  0
    4.7510    3.2330    0.0000 C   0  0
    2.4060   13.1250    0.0000 C   0  0  1  0  0  0
    3.1090   10.7350    0.0000 C   0  0
    5.0100    4.1990    0.0000 C   0  0
    4.2730    5.1820    0.0000 C   0  0  1  0  0  0
    4.7510   12.9670    0.0000 C   0  0
    5.0100   13.9320    0.0000 C   0  0
    0.9900    2.4290    0.0000 C   0  0
    4.2730   14.9150    0.0000 C   0  0  1  0  0  0
    2.1980    1.4020    0.0000 C   0  0
    0.9900   12.1620    0.0000 C   0  0
    2.1980   11.1360    0.0000 C   0  0
    6.5830    2.4740    0.0000 C   0  0
    3.7730    6.0480    0.0000 C   0  0
    6.5830   12.2080    0.0000 C   0  0
    3.7730   15.7810    0.0000 C   0  0
    4.6390    6.5480    0.0000 C   0  0
    2.9070    5.5480    0.0000 C   0  0
    4.2730   16.6470    0.0000 C   0  0
    2.7730   15.7810    0.0000 C   0  0
 15  1  1  1
 19  1  1  1
 18  2  1  1
  2 21  1  0
 22  3  1  6
  3 31  1  0
 25  4  1  6
  4 34  1  0
 17  5  1  1
  6 27  1  0
  6 36  1  0
 20  7  1  1
  8 30  1  0
  8 38  1  0
  9 31  2  0
 10 34  2  0
 11 37  1  0
 12 36  2  0
 13 38  2  0
 14 15  1  6
 14 17  1  0
 14 22  1  0
 14 33  1  1
 15 19  1  0
 15 31  1  6
 16 18  1  6
 16 20  1  0
 16 25  1  0
 16 35  1  1
 17 23  1  6
 17 24  1  0
 18 21  1  0
 18 34  1  6
 19 23  1  0
 20 26  1  6
 20 29  1  0
 21 26  1  0
 22 27  1  0
 24 28  1  0
 24 36  1  0
 25 30  1  0
 27 28  1  0
 28 37  1  6
 29 32  1  0
 29 38  1  0
 30 32  1  0
 32 39  1  6
 37 40  1  0
 37 41  1  0
 39 42  1  0
 39 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00466

> <Synonyms>
Picrotoxin

> <Origin>
Drug

> <PreferredName>
Picrotoxin

> <Canonical_Smiles>
CC(=C)[C@@H]1C2OC(=O)C1[C@]3(O)CC4O[C@]45C(=O)O[C@H]2[C@]35C.CC(C)(O)[C@@H]6C7OC(=O)C6[C@]8(O)C[C@H]9O[C@]9%10C(=O)O[C@H]7[C@]8%10C

> <MMDid>
35929

> <Molecular_Formula>
C30H34O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.199945

$$$$

  SciTegic01210910592D

 24 27  0  0  1  0            999 V2000
    6.8050    1.1010    0.0000 O   0  0
    9.4700    2.5770    0.0000 O   0  0
    4.3150   -0.7310    0.0000 N   0  0
    5.9390    4.6010    0.0000 N   0  0
    3.3490   -0.4720    0.0000 C   0  0
    5.0730    1.1010    0.0000 C   0  0  1  0  0  0
    4.1080    1.3600    0.0000 C   0  0
    4.4480   -2.9630    0.0000 C   0  0  2  0  0  0
    2.0000   -0.8420    0.0000 C   0  0
    5.3150   -2.4630    0.0000 C   0  0
    2.5000   -1.7090    0.0000 C   0  0
    5.9390    1.6010    0.0000 C   0  0  1  0  0  0
    4.1900   -3.9290    0.0000 C   0  0
    5.9390    2.6010    0.0000 C   0  0
    4.8970   -4.6360    0.0000 C   0  0
    6.8050    3.1010    0.0000 C   0  0
    5.0730    3.1010    0.0000 C   0  0
    6.8050    4.1010    0.0000 C   0  0
    7.6990    2.5660    0.0000 C   0  0
    5.0730    4.1010    0.0000 C   0  0
    7.6990    4.6360    0.0000 C   0  0
    8.6050    3.0800    0.0000 C   0  0
    8.6050    4.1220    0.0000 C   0  0
   10.3380    3.0740    0.0000 C   0  0
 12  1  1  1
  2 22  1  0
  2 24  1  0
  3  6  1  0
  3 10  1  0
  3 11  1  0
  4 18  1  0
  4 20  2  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6  7  1  1
  6 12  1  0
  8 10  1  0
  8 13  1  6
  9 11  1  0
 12 14  1  0
 13 15  2  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00468

> <Synonyms>
Quinine

> <Origin>
Drug

> <PreferredName>
Quinine

> <Canonical_Smiles>
COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@@H]4C=C)c2c1

> <MMDid>
35930

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    6.3300    2.0670    0.0000 S   0  0
    8.1420    0.2620    0.0000 S   0  0
    6.8300    2.9330    0.0000 O   0  0
    5.8300    2.9330    0.0000 O   0  0
    6.3300   -0.9330    0.0000 O   0  0
    3.7320    0.5670    0.0000 O   0  0
    5.4640    1.5670    0.0000 N   0  0
    4.5980   -0.9330    0.0000 N   0  0
    3.7320   -2.4330    0.0000 N   0  0
    7.1960    1.5670    0.0000 C   0  0
    5.4640    0.5670    0.0000 C   0  0
    7.1960    0.5670    0.0000 C   0  0
    6.3300    0.0670    0.0000 C   0  0
    8.1420    1.8720    0.0000 C   0  0
    4.5980    2.0670    0.0000 C   0  0
    4.5980    0.0670    0.0000 C   0  0
    8.7260    1.0670    0.0000 C   0  0
    3.7320   -1.4330    0.0000 C   0  0
    2.8660   -0.9330    0.0000 C   0  0
    2.0000   -1.4330    0.0000 C   0  0
    2.8660   -2.9330    0.0000 C   0  0
    2.0000   -2.4330    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 10  1  0
  2 12  1  0
  2 17  1  0
  5 13  2  0
  6 16  1  0
  7 11  1  0
  7 15  1  0
  8 16  1  0
  8 18  1  0
  9 18  2  0
  9 21  1  0
 10 12  2  0
 10 14  1  0
 11 13  1  0
 11 16  2  0
 12 13  1  0
 14 17  2  0
 18 19  1  0
 19 20  2  0
 20 22  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00469

> <Synonyms>
Tenoxicam

> <Origin>
Drug

> <PreferredName>
Tenoxicam

> <Canonical_Smiles>
CN1\C(=C(/O)\Nc2ccccn2)\C(=O)c3sccc3S1(=O)=O

> <MMDid>
35931

> <Molecular_Formula>
C13H11N3O4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.019099

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    6.2730   -2.0860    0.0000 S   0  0
    6.3300    0.0020    0.0000 O   0  0
    2.8660    0.0020    0.0000 N   0  0
    5.4640   -0.4980    0.0000 C   0  0  1  0  0  0
    4.5980    0.0020    0.0000 C   0  0
    3.7320   -0.4980    0.0000 C   0  0
    5.4640   -1.4980    0.0000 C   0  0
    6.3300    1.0020    0.0000 C   0  0
    7.1960    1.5020    0.0000 C   0  0
    7.1960    2.5020    0.0000 C   0  0
    4.6550   -2.0860    0.0000 C   0  0
    5.4640    1.5020    0.0000 C   0  0
    8.0900    0.9670    0.0000 C   0  0
    6.3300    3.0020    0.0000 C   0  0
    5.4640    2.5020    0.0000 C   0  0
    8.0900    3.0370    0.0000 C   0  0
    4.9640   -3.0370    0.0000 C   0  0
    5.9640   -3.0370    0.0000 C   0  0
    2.0000   -0.4980    0.0000 C   0  0
    8.9960    1.4810    0.0000 C   0  0
    8.9960    2.5230    0.0000 C   0  0
  1  7  1  0
  1 18  1  0
  2  4  1  0
  2  8  1  0
  3  6  1  0
  3 19  1  0
  4  5  1  6
  4  7  1  0
  5  6  1  0
  7 11  2  0
  8  9  1  0
  8 12  2  0
  9 10  1  0
  9 13  2  0
 10 14  1  0
 10 16  2  0
 11 17  1  0
 12 15  1  0
 13 20  1  0
 14 15  2  0
 16 21  1  0
 17 18  2  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00476

> <Synonyms>
Duloxetine

> <Origin>
Drug

> <PreferredName>
Duloxetine

> <Canonical_Smiles>
CNCC[C@H](Oc1cccc2ccccc12)c3cccs3

> <MMDid>
35932

> <Molecular_Formula>
C18H19NOS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.118735

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    4.9890   -2.0330    0.0000 O   0  0
    6.2620    1.4550    0.0000 O   0  0
    9.2620   -0.2770    0.0000 O   0  0
    5.2620   -0.2770    0.0000 N   0  0
    7.7620    0.5890    0.0000 N   0  0
    2.8660    1.7230    0.0000 N   0  0
    6.2620   -0.2770    0.0000 C   0  0
    6.7620   -1.1430    0.0000 C   0  0
    4.6780    0.5270    0.0000 C   0  0
    3.7320    0.2230    0.0000 C   0  0
    4.6780   -1.0820    0.0000 C   0  0
    7.7620   -1.1430    0.0000 C   0  0
    3.7320   -0.7770    0.0000 C   0  0
    6.7620    0.5890    0.0000 C   0  0
    8.2620   -0.2770    0.0000 C   0  0
    2.8660    0.7230    0.0000 C   0  0
    2.8660   -1.2770    0.0000 C   0  0
    2.0000    0.2230    0.0000 C   0  0
    2.0000   -0.7770    0.0000 C   0  0
  1 11  2  0
  2 14  2  0
  3 15  2  0
  4  7  1  0
  4  9  1  0
  4 11  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7  8  1  0
  7 14  1  0
  8 12  1  0
  9 10  1  0
 10 13  2  0
 10 16  1  0
 11 13  1  0
 12 15  1  0
 13 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00480

> <Synonyms>
Lenalidomide

> <Origin>
Drug

> <PreferredName>
Lenalidomide

> <Canonical_Smiles>
Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O

> <MMDid>
35933

> <Molecular_Formula>
C13H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.095692

$$$$

  SciTegic01210910592D

 30 30  0  0  0  0            999 V2000
    8.0620   -0.2500    0.0000 O   0  0
    9.7940   -1.2500    0.0000 O   0  0
    6.3300   -1.2500    0.0000 O   0  0
    9.7940    1.7500    0.0000 N   0  0
   12.3920   -1.7500    0.0000 N   0  0
    3.7320   -1.7500    0.0000 N   0  0
    8.9280    1.2500    0.0000 C   0  0
   11.5260   -1.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    8.9280    0.2500    0.0000 C   0  0
    9.7940    2.7500    0.0000 C   0  0
   10.6600    1.2500    0.0000 C   0  0
   10.6600   -1.7500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
   13.2580   -1.2500    0.0000 C   0  0
   12.3920   -2.7500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    8.0620   -1.2500    0.0000 C   0  0
    8.9280   -1.7500    0.0000 C   0  0
    7.1960   -1.7500    0.0000 C   0  0
   10.6600    3.2500    0.0000 C   0  0
   11.5260    1.7500    0.0000 C   0  0
   14.1240   -1.7500    0.0000 C   0  0
   13.2580   -3.2500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    8.9280   -2.7500    0.0000 C   0  0
    7.1960   -2.7500    0.0000 C   0  0
    8.0620   -3.2500    0.0000 C   0  0
  1 10  1  0
  1 19  1  0
  2 13  1  0
  2 20  1  0
  3 14  1  0
  3 21  1  0
  4  7  1  0
  4 11  1  0
  4 12  1  0
  5  8  1  0
  5 15  1  0
  5 16  1  0
  6  9  1  0
  6 17  1  0
  6 18  1  0
  7 10  1  0
  8 13  1  0
  9 14  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 20  2  0
 19 21  1  0
 20 28  1  0
 21 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00483

> <Synonyms>
Gallamine Triethiodide

> <Origin>
Drug

> <PreferredName>
Gallamine Triethiodide

> <Canonical_Smiles>
CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC

> <MMDid>
35934

> <Molecular_Formula>
C24H45N3O3

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.346092

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   10.7260   -1.8400    0.0000 O   0  0
   11.6040    2.7290    0.0000 O   0  0
    8.9780    1.1940    0.0000 O   0  0
   11.5920   -0.3400    0.0000 C   0  0  2  0  0  0
   10.7260    0.1600    0.0000 C   0  0  1  0  0  0
   11.5920   -1.3400    0.0000 C   0  0
   12.5020    0.1660    0.0000 C   0  0
   10.7100    1.2010    0.0000 C   0  0
    9.8600   -0.3400    0.0000 C   0  0
   12.5100    1.2080    0.0000 C   0  0
    9.8600   -1.3400    0.0000 C   0  0
   11.6080    1.7290    0.0000 C   0  0
   12.0920   -2.2060    0.0000 C   0  0
   12.5920   -1.3400    0.0000 C   0  0
    8.9660    0.1940    0.0000 C   0  0
    7.1960   -1.8650    0.0000 C   0  0
    8.0600   -1.3610    0.0000 C   0  0
    8.9660   -1.8750    0.0000 C   0  0
    8.0600   -0.3200    0.0000 C   0  0
    6.3320   -2.3680    0.0000 C   0  0
    7.6990   -2.7290    0.0000 C   0  0
    6.6930   -1.0010    0.0000 C   0  0
    5.4640   -1.8710    0.0000 C   0  0
    4.6000   -2.3750    0.0000 C   0  0
    3.7320   -1.8780    0.0000 C   0  0
    2.8680   -2.3810    0.0000 C   0  0
    2.0000   -1.8850    0.0000 C   0  0
  1  6  1  0
  1 11  1  0
  2 12  2  0
  3 15  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  1  6
  5  9  1  0
  6 13  1  0
  6 14  1  0
  7 10  1  0
  8 12  1  0
  9 11  2  0
  9 15  1  0
 10 12  1  0
 11 18  1  0
 15 19  2  0
 16 17  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
 17 18  2  0
 17 19  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00486

> <Synonyms>
Nabilone

> <Origin>
Drug

> <PreferredName>
Nabilone

> <Canonical_Smiles>
CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=O)CC[C@H]3C(C)(C)Oc2c1

> <MMDid>
35935

> <Molecular_Formula>
C24H36O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.266445

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    6.3300   -0.4080    0.0000 S   0  0
   13.1640   -0.9040    0.0000 S   0  0
    8.9100    1.8050    0.0000 O   0  0
    3.7320    1.0920    0.0000 O   0  0
    5.4640    3.0920    0.0000 O   0  0
    7.1960    3.0920    0.0000 O   0  0
   10.1370    0.6010    0.0000 O   0  0
   11.0270   -2.7460    0.0000 O   0  0
    2.8660    2.5920    0.0000 O   0  0
    7.1960    1.0920    0.0000 N   0  0
    8.9100   -0.6210    0.0000 N   0  0
   10.3210   -2.0380    0.0000 N   0  0
   11.9090    0.1170    0.0000 N   0  0
   13.5380    0.8390    0.0000 N   0  0
    7.1960    0.0920    0.0000 C   0  0  1  0  0  0
    8.2040    0.0880    0.0000 C   0  0  1  0  0  0
    8.2040    1.0960    0.0000 C   0  0
    6.3300    1.5920    0.0000 C   0  0
    5.4640    1.0920    0.0000 C   0  0
    5.4640    0.0920    0.0000 C   0  0
    4.5980    1.5920    0.0000 C   0  0
    6.3300    2.5920    0.0000 C   0  0
    9.8760   -0.3640    0.0000 C   0  0
   10.5820   -1.0720    0.0000 C   0  0
   11.5490   -0.8160    0.0000 C   0  0
    2.8660    1.5920    0.0000 C   0  0
   12.3240   -1.4470    0.0000 C   0  0
    2.0000    1.0920    0.0000 C   0  0
   12.9080    0.0630    0.0000 C   0  0
   10.7660   -3.7120    0.0000 C   0  0
 15  1  1  1
  1 20  1  0
  2 27  1  0
  2 29  1  0
  3 17  2  0
  4 21  1  0
  4 26  1  0
  5 22  1  0
  6 22  2  0
  7 23  2  0
  8 12  1  0
  8 30  1  0
  9 26  2  0
 10 15  1  0
 10 17  1  0
 10 18  1  0
 16 11  1  1
 11 23  1  0
 12 24  2  3
 13 25  1  0
 13 29  2  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 19 21  1  0
 23 24  1  0
 24 25  1  0
 25 27  2  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00493

> <Synonyms>
Cefotaxime

> <Origin>
Drug

> <PreferredName>
Cefotaxime

> <Canonical_Smiles>
CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3csc(N)n3

> <MMDid>
35936

> <Molecular_Formula>
C16H17N5O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.056942

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
    3.9660    1.6880    0.0000 O   0  0
   12.8370   -1.7500    0.0000 O   0  0
    7.5610    0.0550    0.0000 N   0  0
    5.2860    2.1950    0.0000 N   0  0
    5.9780    0.3920    0.0000 C   0  0  2  0  0  0
    4.9840    0.2870    0.0000 C   0  0
    6.4780    1.2580    0.0000 C   0  0
    6.6470   -0.3520    0.0000 C   0  0
    7.4560    1.0500    0.0000 C   0  0
    8.4270   -0.4450    0.0000 C   0  0
    3.9890    0.1820    0.0000 C   0  0
    5.0880   -0.7080    0.0000 C   0  0
    4.8790    1.2820    0.0000 C   0  0
    9.2930    0.0550    0.0000 C   0  0
    3.4010    0.9910    0.0000 C   0  0
    4.2790   -1.2950    0.0000 C   0  0
    3.5820   -0.7310    0.0000 C   0  0
    6.0020   -1.1140    0.0000 C   0  0
   10.1590   -0.4450    0.0000 C   0  0
    2.4070    0.8870    0.0000 C   0  0
    4.3840   -2.2900    0.0000 C   0  0
    2.5880   -0.8360    0.0000 C   0  0
    6.1060   -2.1090    0.0000 C   0  0
   11.0250    0.0550    0.0000 C   0  0
   10.1590   -1.4450    0.0000 C   0  0
    2.0000   -0.0270    0.0000 C   0  0
    5.2970   -2.6970    0.0000 C   0  0
   11.8910   -0.4450    0.0000 C   0  0
   11.8910   -1.4450    0.0000 C   0  0
   12.8370   -0.1400    0.0000 C   0  0
   11.0250   -1.9450    0.0000 C   0  0
   13.4210   -0.9450    0.0000 C   0  0
  1 13  2  0
  2 29  1  0
  2 32  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 13  1  0
  5  6  1  6
  5  7  1  0
  5  8  1  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7  9  1  0
 10 14  1  0
 11 15  2  0
 11 17  1  0
 12 16  2  0
 12 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
 19 24  2  0
 19 25  1  0
 20 26  2  0
 21 27  2  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 31  2  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00496

> <Synonyms>
Darifenacin

> <Origin>
Drug

> <PreferredName>
Darifenacin

> <Canonical_Smiles>
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5

> <MMDid>
35937

> <Molecular_Formula>
C28H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.230728

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    3.4900   -1.1000    0.0000 S   0  0
    2.8090   -4.3610    0.0000 N   0  0
    4.2590    1.4320    0.0000 N   0  0
    2.3090   -2.8220    0.0000 N   0  0
    4.4400    3.1540    0.0000 N   0  0
    2.8580    2.4500    0.0000 N   0  0
    3.6260    4.9810    0.0000 N   0  0
    3.3090   -2.8220    0.0000 C   0  0
    3.8970   -2.0140    0.0000 C   0  0
    4.0780   -0.2910    0.0000 C   0  0
    3.6710    0.6230    0.0000 C   0  0
    3.6180   -3.7740    0.0000 C   0  0
    4.5690   -4.0830    0.0000 C   0  0
    2.0000   -3.7740    0.0000 C   0  0
    3.8520    2.3450    0.0000 C   0  0
    2.4510    3.3630    0.0000 C   0  0
    4.0330    4.0680    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 12  1  0
  2 14  1  0
  3 11  1  0
  3 15  1  0
  4  8  1  0
  4 14  2  0
  5 15  1  0
  5 17  1  0
  6 15  2  0
  6 16  1  0
  7 17  3  0
  8  9  1  0
  8 12  2  0
 10 11  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00501

> <Synonyms>
Cimetidine

> <Origin>
Drug

> <PreferredName>
Cimetidine

> <Canonical_Smiles>
C\N=C(\NCCSCc1nc[nH]c1C)/NC#N

> <MMDid>
35938

> <Molecular_Formula>
C10H16N6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.115715

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.5210    1.2070    0.0000 S   0  0
    3.7320   -1.8810    0.0000 O   0  0
    4.5980   -0.3810    0.0000 O   0  0
    2.8660   -3.3810    0.0000 O   0  0
    5.6490    3.8810    0.0000 O   0  5
    4.2480    2.8630    0.0000 O   0  0
    6.3300   -0.3810    0.0000 N   0  0
    7.1390    1.2070    0.0000 N   0  0
    5.2420    2.9670    0.0000 N   0  3
    5.4640   -1.8810    0.0000 C   0  0
    4.5980   -2.3810    0.0000 C   0  0
    5.4640   -0.8810    0.0000 C   0  0
    6.3300   -2.3810    0.0000 C   0  0
    4.5980   -3.3810    0.0000 C   0  0
    6.3300   -3.3810    0.0000 C   0  0
    6.3300    0.6190    0.0000 C   0  0
    5.4640   -3.8810    0.0000 C   0  0
    5.8300    2.1580    0.0000 C   0  0
    6.8300    2.1580    0.0000 C   0  0
    2.8660   -2.3810    0.0000 C   0  0
    2.0000   -1.8810    0.0000 C   0  0
  1 16  1  0
  1 18  1  0
  2 11  1  0
  2 20  1  0
  3 12  2  0
  4 20  2  0
  5  9  1  0
  6  9  2  0
  7 12  1  0
  7 16  1  0
  8 16  2  0
  8 19  1  0
  9 18  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  2  0
 14 17  2  0
 15 17  1  0
 18 19  2  0
 20 21  1  0
M  CHG  2   5  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00507

> <Synonyms>
Nitazoxanide

> <Origin>
Drug

> <PreferredName>
Nitazoxanide

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-]

> <MMDid>
35939

> <Molecular_Formula>
C12H9N3O5S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.026293

$$$$

  SciTegic01210910592D

 57 64  0  0  1  0            999 V2000
   18.3160   -1.5580    0.0000 O   0  0
   12.9230   -2.6110    0.0000 O   0  0
   19.5750    3.3150    0.0000 O   0  0
   11.1910   -2.6040    0.0000 O   0  0
   21.3360    3.5910    0.0000 O   0  0
   11.2020    0.3960    0.0000 O   0  0
    9.4660   -0.5970    0.0000 O   0  0
    8.5940   -2.0940    0.0000 O   0  0
    5.9940   -2.5840    0.0000 O   0  0
    6.0020   -0.5840    0.0000 O   0  0
    4.2620   -2.5770    0.0000 O   0  0
    4.2740    0.4230    0.0000 O   0  0
    2.5380   -0.5710    0.0000 O   0  0
    2.5420    0.4290    0.0000 O   0  0
   18.3160   -0.5580    0.0000 C   0  0  1  0  0  0
   17.4500   -1.0580    0.0000 C   0  0  1  0  0  0
   16.5840   -0.5580    0.0000 C   0  0  1  0  0  0
   18.3160    0.4420    0.0000 C   0  0  2  0  0  0
   15.6740   -1.0650    0.0000 C   0  0  2  0  0  0
   15.6660   -2.1070    0.0000 C   0  0  2  0  0  0
   16.5840    0.4420    0.0000 C   0  0
   17.4500    0.9420    0.0000 C   0  0
   19.2620    0.7460    0.0000 C   0  0  2  0  0  0
   17.4660   -2.1000    0.0000 C   0  0
   19.2620   -0.8630    0.0000 C   0  0
   16.5680   -2.6280    0.0000 C   0  0
   19.8460   -0.0580    0.0000 C   0  0
   14.7470   -0.5010    0.0000 C   0  0
   14.7300   -2.6560    0.0000 C   0  0
   18.3160    1.4420    0.0000 C   0  0
   15.6810   -0.0650    0.0000 C   0  0
   13.7990   -1.0290    0.0000 C   0  0
   13.7910   -2.1140    0.0000 C   0  0
   19.5730    1.6970    0.0000 C   0  0
   18.9860    2.5070    0.0000 C   0  0
   20.5240    2.0040    0.0000 C   0  0
   12.0590   -2.1070    0.0000 C   0  0  2  0  0  0
   20.5260    3.0040    0.0000 C   0  0
   12.0620   -1.1070    0.0000 C   0  0
   11.1980   -0.6040    0.0000 C   0  0  1  0  0  0
   10.3260   -2.1010    0.0000 C   0  0  1  0  0  0
   10.3300   -1.1010    0.0000 C   0  0  1  0  0  0
    9.4590   -2.5970    0.0000 C   0  0
    8.5980   -1.0940    0.0000 C   0  0  2  0  0  0
    7.7340   -0.5910    0.0000 C   0  0
    6.8660   -1.0870    0.0000 C   0  0  1  0  0  0
    7.7260   -2.5910    0.0000 C   0  0  1  0  0  0
    6.8620   -2.0870    0.0000 C   0  0
    7.7230   -3.5910    0.0000 C   0  0
    5.1300   -2.0810    0.0000 C   0  0  2  0  0  0
    5.1340   -1.0810    0.0000 C   0  0
    4.2700   -0.5770    0.0000 C   0  0  1  0  0  0
    3.4020   -1.0740    0.0000 C   0  0  1  0  0  0
    3.3980   -2.0740    0.0000 C   0  0  1  0  0  0
    2.5300   -2.5710    0.0000 C   0  0
    3.4100    0.9260    0.0000 C   0  0
    3.4140    1.9260    0.0000 C   0  0
 15  1  1  1
  2 33  1  0
 37  2  1  6
  3 35  1  0
  3 38  1  0
  4 37  1  0
  4 41  1  0
  5 38  2  0
 40  6  1  1
 42  7  1  1
 44  7  1  6
  8 44  1  0
  8 47  1  0
  9 48  1  0
 50  9  1  6
 46 10  1  1
 11 50  1  0
 11 54  1  0
 52 12  1  1
 12 56  1  0
 53 13  1  1
 14 56  2  0
 15 16  1  0
 15 18  1  0
 15 25  1  6
 16 17  1  0
 16 24  1  6
 17 19  1  0
 17 21  1  1
 18 22  1  6
 18 23  1  0
 18 30  1  1
 19 20  1  0
 19 28  1  6
 19 31  1  1
 20 26  1  6
 20 29  1  0
 21 22  1  0
 23 27  1  1
 23 34  1  0
 24 26  1  0
 25 27  1  0
 28 32  1  0
 29 33  1  0
 32 33  1  0
 34 35  1  0
 34 36  2  0
 36 38  1  0
 37 39  1  0
 39 40  1  0
 40 42  1  0
 41 42  1  0
 41 43  1  6
 44 45  1  0
 45 46  1  0
 46 48  1  0
 47 48  1  0
 47 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  6
 56 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00511

> <Synonyms>
Acetyldigitoxin

> <Origin>
Drug

> <PreferredName>
Acetyldigitoxin

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O)OC2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <MMDid>
35940

> <Molecular_Formula>
C43H66O14

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
806.44526

$$$$

  SciTegic01210910592D

101110  0  0  1  0            999 V2000
   12.3920    2.2210    0.0000 Cl  0  0
    5.4640    2.2210    0.0000 Cl  0  0
    7.3420    5.4580    0.0000 O   0  0
    7.6430    3.7530    0.0000 O   0  0
   10.2550    3.3340    0.0000 O   0  0
    5.0720    6.8170    0.0000 O   0  0
    8.3270    5.6320    0.0000 O   0  0
    8.9280    2.2210    0.0000 O   0  0
   10.2960    5.9790    0.0000 O   0  0
   11.9240    5.3870    0.0000 O   0  0
   10.6600    1.2210    0.0000 O   0  0
    7.1960    1.2210    0.0000 O   0  0
    8.0610   -3.2790    0.0000 O   0  0
   10.6600   -0.7790    0.0000 O   0  0
   15.0900   -0.5210    0.0000 O   0  0
    3.1580    0.0400    0.0000 O   0  0
    4.5950   -1.2840    0.0000 O   0  0
   13.2580   -3.2790    0.0000 O   0  0
    2.0000   -1.7790    0.0000 O   0  0
   14.1240   -3.7790    0.0000 O   0  0
    6.3300   -6.2790    0.0000 O   0  0
   10.1120   -3.6940    0.0000 O   0  0
    5.4640   -6.7790    0.0000 O   0  0
    5.3570   -4.3780    0.0000 O   0  0
    5.4860   -2.9700    0.0000 O   0  0
    2.0000   -6.7790    0.0000 O   0  0
    4.4320    5.4530    0.0000 N   0  0
    9.7940   -2.2790    0.0000 N   0  0
    7.1960   -1.7790    0.0000 N   0  0
   12.3920   -1.7790    0.0000 N   0  0
    4.5980   -2.2790    0.0000 N   0  0
   14.9900   -2.2790    0.0000 N   0  0
    2.8660   -3.2790    0.0000 N   0  0
   15.8560   -4.7790    0.0000 N   0  0
   11.3370   -4.9180    0.0000 N   0  0
    5.3720    5.1110    0.0000 C   0  0  2  0  0  0
    5.7140    6.0510    0.0000 C   0  0  1  0  0  0
    6.0150    4.3450    0.0000 C   0  0
    7.0000    4.5190    0.0000 C   0  0  1  0  0  0
    6.6990    6.2240    0.0000 C   0  0  2  0  0  0
    8.6270    3.9260    0.0000 C   0  0  2  0  0  0
    8.9690    4.8660    0.0000 C   0  0  2  0  0  0
    4.6060    4.4680    0.0000 C   0  0
    9.9540    5.0400    0.0000 C   0  0  1  0  0  0
    9.2700    3.1600    0.0000 C   0  0  1  0  0  0
   10.5970    4.2740    0.0000 C   0  0  1  0  0  0
    7.0410    7.1640    0.0000 C   0  0
   11.5820    4.4470    0.0000 C   0  0
    8.9280    1.2210    0.0000 C   0  0
    9.7940    0.7210    0.0000 C   0  0
    8.0620    0.7210    0.0000 C   0  0
    9.7940   -0.2790    0.0000 C   0  0
    8.0620   -0.2790    0.0000 C   0  0
    8.9280   -0.7790    0.0000 C   0  0
    8.9280   -1.7790    0.0000 C   0  0  2  0  0  0
    8.0620   -2.2790    0.0000 C   0  0
   11.5260    0.7210    0.0000 C   0  0
    6.3300    0.7210    0.0000 C   0  0
   10.6600   -1.7790    0.0000 C   0  0
    6.3300   -2.2790    0.0000 C   0  0  2  0  0  0
   11.5260   -2.2790    0.0000 C   0  0  2  0  0  0
   12.3920    1.2210    0.0000 C   0  0
   11.5260   -0.2790    0.0000 C   0  0
    5.4640    1.2210    0.0000 C   0  0
    6.3300   -0.2790    0.0000 C   0  0
   14.1240   -0.7790    0.0000 C   0  0  1  0  0  0
   14.1240   -1.7790    0.0000 C   0  0
   13.2580   -0.2790    0.0000 C   0  0
    3.7320   -0.7790    0.0000 C   0  0  2  0  0  0
    4.5980   -0.2790    0.0000 C   0  0
    3.7320   -1.7790    0.0000 C   0  0  1  0  0  0
   13.2580    0.7210    0.0000 C   0  0
   12.3920   -0.7790    0.0000 C   0  0
    4.5980    0.7210    0.0000 C   0  0
    5.4640   -0.7790    0.0000 C   0  0
    6.3300   -3.2790    0.0000 C   0  0
    5.4640   -1.7790    0.0000 C   0  0
   11.7850   -3.2450    0.0000 C   0  0
   13.2580   -2.2790    0.0000 C   0  0
   15.8560   -3.7790    0.0000 C   0  0  2  0  0  0
    2.8660   -2.2790    0.0000 C   0  0
   16.7220   -3.2790    0.0000 C   0  0
    5.4640   -3.7790    0.0000 C   0  0
   14.9900   -3.2790    0.0000 C   0  0
   17.5880   -3.7790    0.0000 C   0  0
    7.1960   -3.7790    0.0000 C   0  0
    5.4640   -4.7790    0.0000 C   0  0
    3.7320   -3.7790    0.0000 C   0  0  2  0  0  0
    4.5980   -5.2790    0.0000 C   0  0
    3.7320   -4.7790    0.0000 C   0  0
   11.0780   -3.9520    0.0000 C   0  0
    6.3300   -5.2790    0.0000 C   0  0
    7.1960   -4.7790    0.0000 C   0  0
   18.4540   -3.2790    0.0000 C   0  0
   17.5880   -4.7790    0.0000 C   0  0
    4.5980   -6.2790    0.0000 C   0  0
    2.8660   -5.2790    0.0000 C   0  0
    4.7180   -3.6100    0.0000 C   0  0
   16.7220   -5.2790    0.0000 C   0  0
    2.8660   -6.2790    0.0000 C   0  0
    3.7320   -6.7790    0.0000 C   0  0
  1 62  1  0
  2 64  1  0
  3 39  1  0
  3 40  1  0
 39  4  1  1
 41  4  1  6
  5 45  1  0
  5 46  1  0
 37  6  1  6
 42  7  1  1
 45  8  1  1
  8 49  1  0
 44  9  1  6
 10 48  1  0
 11 50  1  0
 11 57  1  0
 12 51  1  0
 12 58  1  0
 13 56  2  0
 14 59  2  0
 66 15  1  1
 69 16  1  6
 17 77  2  0
 18 79  2  0
 19 81  2  0
 20 84  2  0
 21 92  1  0
 22 91  2  0
 23 96  1  0
 24 98  1  0
 25 98  2  0
 26100  1  0
 36 27  1  6
 55 28  1  1
 28 59  1  0
 29 56  1  0
 60 29  1  6
 30 61  1  0
 30 79  1  0
 71 31  1  6
 31 77  1  0
 32 67  1  0
 32 84  1  0
 33 81  1  0
 33 88  1  0
 34 80  1  0
 34 99  1  0
 35 91  1  0
 36 37  1  0
 36 38  1  0
 36 43  1  1
 37 40  1  0
 38 39  1  0
 40 47  1  6
 41 42  1  0
 41 45  1  0
 42 44  1  0
 44 46  1  0
 46 48  1  1
 49 50  2  0
 49 51  1  0
 50 52  1  0
 51 53  2  0
 52 54  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 57 62  2  0
 57 63  1  0
 58 64  2  0
 58 65  1  0
 59 61  1  0
 60 76  1  0
 60 77  1  0
 61 78  1  1
 62 72  1  0
 63 73  2  0
 64 74  1  0
 65 75  2  0
 66 67  1  0
 66 68  1  0
 67 79  1  0
 68 72  2  0
 68 73  1  0
 69 70  1  0
 69 71  1  0
 70 74  2  0
 70 75  1  0
 71 81  1  0
 76 83  2  0
 76 86  1  0
 78 91  1  0
 80 82  1  1
 80 84  1  0
 82 85  1  0
 83 87  1  0
 85 94  1  0
 85 95  1  0
 86 93  2  0
 87 89  1  0
 87 92  2  0
 88 90  1  0
 88 98  1  1
 89 90  2  0
 89 96  1  0
 90 97  1  0
 92 93  1  0
 96101  2  0
 97100  2  0
100101  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00512

> <Synonyms>
Vancomycin

> <Origin>
Drug

> <PreferredName>
Vancomycin

> <Canonical_Smiles>
CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2

> <MMDid>
35941

> <Molecular_Formula>
C66H75Cl2N9O24

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1447.43020642

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    2.8680   -0.4740    0.0000 O   0  0
    6.8420    1.0410    0.0000 N   0  0
    6.3980   -0.4500    0.0000 C   0  0  1  0  0  0
    7.2640    0.0500    0.0000 C   0  0  1  0  0  0
    7.2640    1.0500    0.0000 C   0  0  2  0  0  0
    6.1950   -0.0800    0.0000 C   0  0
    6.3820   -1.4910    0.0000 C   0  0
    8.1740   -0.4570    0.0000 C   0  0
    5.5320    0.0500    0.0000 C   0  0
    6.3980    1.5500    0.0000 C   0  0
    6.1110    0.7160    0.0000 C   0  0
    7.2800   -2.0190    0.0000 C   0  0
    8.1820   -1.4980    0.0000 C   0  0
    5.5320    1.0500    0.0000 C   0  0
    4.6380   -0.4850    0.0000 C   0  0
    7.0500    2.0190    0.0000 C   0  0
    4.6380    1.5850    0.0000 C   0  0
    3.7320    0.0290    0.0000 C   0  0
    3.7320    1.0710    0.0000 C   0  0
    2.0000    0.0230    0.0000 C   0  0
  1 18  1  0
  1 20  1  0
  2  5  1  0
  2 11  1  0
  2 16  1  0
  3  4  1  0
  3  6  1  6
  3  7  1  0
  3  9  1  1
  4  5  1  0
  4  8  1  1
  5 10  1  1
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 14  1  0
 12 13  1  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00514

> <Synonyms>
Dextromethorphan

> <Origin>
Drug

> <PreferredName>
Dextromethorphan

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1

> <MMDid>
35942

> <Molecular_Formula>
C18H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.193614

$$$$

  SciTegic01210910592D

  5  2  0  0  0  0            999 V2000
    3.0000    0.0000    0.0000 Pt  0  2
    4.0000    0.0000    0.0000 Cl  0  0
    2.0000    0.0000    0.0000 Cl  0  0
    3.0000    1.0000    0.0000 N   0  0
    3.0000   -1.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
M  CHG  1   1   2
M  END
> <Source>
DrugBank

> <Source_Id>
DB00515

> <Synonyms>
Cisplatin

> <Origin>
Drug

> <PreferredName>
Cisplatin

> <Canonical_Smiles>
N.N.Cl[Pt+2]Cl

> <MMDid>
35943

> <Molecular_Formula>
Cl2H6N2Pt

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
293.95183142

$$$$

  SciTegic01210910592D

  9  6  0  0  0  0            999 V2000
    1.7320    3.0000    0.0000 Si  0  0
    0.8660    0.5000    0.0000 Al  0  0
    2.5980    0.5000    0.0000 Al  0  0
    1.7320    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    3.4640    0.0000    0.0000 O   0  0
    2.5980    3.5000    0.0000 O   0  0
    0.8660    2.5000    0.0000 O   0  0
    1.7320    5.5000    0.0000 O   0  0
  1  7  2  0
  1  8  2  0
  2  4  1  0
  2  5  2  0
  3  4  1  0
  3  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00516

> <Synonyms>
Bentoquatam

> <Origin>
Drug

> <PreferredName>
Bentoquatam

> <Canonical_Smiles>
O.O=[Al]O[Al]=O.O=[Si]=O

> <MMDid>
35944

> <Molecular_Formula>
Al2H2O6Si

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
2

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.92514388

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    4.6790   12.0780    0.0000 Br  0  5
    4.0010    4.6200    0.0000 O   0  0
    4.8670    3.1200    0.0000 O   0  0
    6.8380    7.9050    0.0000 N   0  3
    7.5750    6.9220    0.0000 C   0  0  2  0  0  0
    7.3160    5.9560    0.0000 C   0  0  2  0  0  0
    9.4060    6.1640    0.0000 C   0  0
    9.1480    5.1980    0.0000 C   0  0
    4.9720    6.1140    0.0000 C   0  0
    5.7810    4.7130    0.0000 C   0  0
    4.8670    5.1200    0.0000 C   0  0
    6.9420    8.9000    0.0000 C   0  0
    5.9240    8.3120    0.0000 C   0  0
    4.0010    3.6200    0.0000 C   0  0
    3.1350    3.1200    0.0000 C   0  0
    2.2690    3.6200    0.0000 C   0  0
    3.1350    2.1200    0.0000 C   0  0
    1.4030    3.1200    0.0000 C   0  0
    2.2690    1.6200    0.0000 C   0  0
    0.5370    3.6200    0.0000 C   0  0
    2.2690    0.6200    0.0000 C   0  0
  2 11  1  0
  2 14  1  0
  3 14  2  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  4 13  1  0
  5  7  1  0
  5  9  1  6
  6  8  1  6
  6 10  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
M  CHG  2   1  -1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00517

> <Synonyms>
Anisotropine Methylbromide

> <Origin>
Drug

> <PreferredName>
Anisotropine Methylbromide

> <Canonical_Smiles>
[Br-].CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C

> <MMDid>
35945

> <Molecular_Formula>
C17H32BrNO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.1616416

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    8.5850   -1.3300    0.0000 O   0  0
    9.3800   -4.1580    0.0000 O   0  0
    9.3800   -2.4260    0.0000 O   0  0
    6.2250    2.5970    0.0000 O   0  0
    7.8710    2.0590    0.0000 O   0  0
    7.2960   -2.4870    0.0000 N   0  0
    7.2500    0.1580    0.0000 N   0  0
    6.3500   -3.7920    0.0000 C   0  0  1  0  0  0
    6.3500   -2.7920    0.0000 C   0  0  2  0  0  0
    7.2960   -4.0970    0.0000 C   0  0
    7.8800   -3.2920    0.0000 C   0  0  1  0  0  0
    5.4840   -4.2920    0.0000 C   0  0
    5.4840   -2.2920    0.0000 C   0  0
    4.6180   -3.7920    0.0000 C   0  0
    4.6180   -2.7920    0.0000 C   0  0
    7.6070   -1.5370    0.0000 C   0  0
    8.8800   -3.2920    0.0000 C   0  0
    6.9390   -0.7920    0.0000 C   0  0  2  0  0  0
    5.9600   -0.9990    0.0000 C   0  0
    6.5820    0.9020    0.0000 C   0  0  1  0  0  0
    5.6030    0.6960    0.0000 C   0  0
    6.8920    1.8530    0.0000 C   0  0
    4.9360    1.4400    0.0000 C   0  0
    3.9570    1.2340    0.0000 C   0  0
    6.5350    3.5480    0.0000 C   0  0
    3.2890    1.9780    0.0000 C   0  0
    3.6460    0.2840    0.0000 C   0  0
    2.3110    1.7720    0.0000 C   0  0
    2.6680    0.0780    0.0000 C   0  0
    5.8680    4.2920    0.0000 C   0  0
    2.0000    0.8220    0.0000 C   0  0
  1 16  2  0
  2 17  1  0
  3 17  2  0
  4 22  1  0
  4 25  1  0
  5 22  2  0
  6  9  1  0
  6 11  1  0
  6 16  1  0
  7 18  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  8 12  1  1
  9 13  1  6
 10 11  1  0
 11 17  1  6
 12 14  1  0
 13 15  1  0
 14 15  1  0
 16 18  1  0
 18 19  1  6
 20 21  1  1
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 26  2  0
 24 27  1  0
 25 30  1  0
 26 28  1  0
 27 29  2  0
 28 31  2  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00519

> <Synonyms>
Trandolapril

> <Origin>
Drug

> <PreferredName>
Trandolapril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O

> <MMDid>
35946

> <Molecular_Formula>
C24H34N2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.246773

$$$$

  SciTegic01210910592D

 77 80  0  0  1  0            999 V2000
   13.6220   -2.7580    0.0000 O   0  0
    2.5370   -0.3870    0.0000 O   0  0
    9.8320   -2.2790    0.0000 O   0  0
   11.6470   -5.1850    0.0000 O   0  0
   10.9360   -3.3110    0.0000 O   0  0
    5.8440   -0.7190    0.0000 O   0  0
    4.7010   -3.3510    0.0000 O   0  0
   10.0900   -5.2100    0.0000 O   0  0
    6.2490   -2.8320    0.0000 O   0  0
    3.7160   -2.9920    0.0000 O   0  0
    6.7100   -2.2190    0.0000 O   0  0
    8.8620   -3.2500    0.0000 O   0  0
    6.4080   -5.0580    0.0000 O   0  0
    9.2830   -4.1580    0.0000 O   0  0
    7.8780   -7.4240    0.0000 O   0  0
   11.0400   -2.7190    0.0000 N   0  0
    4.4780   -2.0850    0.0000 N   0  0
   10.9310   -4.0030    0.0000 N   0  0
    6.7100   -1.2190    0.0000 N   0  0
    8.4420   -3.2190    0.0000 N   0  0
    6.0510   -4.2920    0.0000 N   0  0
   10.0500   -5.6940    0.0000 N   0  0
    7.5510   -4.1580    0.0000 N   0  0
   10.3340    0.1000    0.0000 N   0  0
   12.5220   -6.6380    0.0000 N   0  0
   11.9060   -3.2190    0.0000 C   0  0  1  0  0  0
   12.6430   -2.5520    0.0000 C   0  0  2  0  0  0
    4.9780   -1.2190    0.0000 C   0  0  1  0  0  0
   12.2380   -1.6440    0.0000 C   0  0
   11.2490   -1.7470    0.0000 C   0  0
    4.3110   -0.4820    0.0000 C   0  0
    3.4030   -0.8870    0.0000 C   0  0  2  0  0  0
    3.5060   -1.8760    0.0000 C   0  0
    9.3080   -2.7190    0.0000 C   0  0  2  0  0  0
   10.1740   -3.2190    0.0000 C   0  0
   11.9060   -4.2190    0.0000 C   0  0
    5.8440   -1.7190    0.0000 C   0  0
    5.3440   -2.5850    0.0000 C   0  0
    5.3440   -3.5850    0.0000 C   0  0  2  0  0  0
   10.2930   -2.5450    0.0000 C   0  0  1  0  0  0
    7.5760   -1.7190    0.0000 C   0  0  1  0  0  0
   10.2240   -4.7100    0.0000 C   0  0  1  0  0  0
    9.2240   -4.7100    0.0000 C   0  0  1  0  0  0
    8.5170   -5.4170    0.0000 C   0  0
    7.2340   -2.6580    0.0000 C   0  0  1  0  0  0
    7.5760   -2.7190    0.0000 C   0  0
    7.5510   -5.1580    0.0000 C   0  0  1  0  0  0
    4.7010   -2.8190    0.0000 C   0  0  1  0  0  0
   10.6350   -1.6050    0.0000 C   0  0
    7.0510   -4.2920    0.0000 C   0  0
    7.8770   -3.4240    0.0000 C   0  0  2  0  0  0
    9.9920   -0.8390    0.0000 C   0  0
    8.4180    4.2700    0.0000 C   0  0
    5.0430   -1.8790    0.0000 C   0  0
   10.8160   -6.3370    0.0000 C   0  0
    8.9180    5.1360    0.0000 C   0  0
    8.9170    3.4040    0.0000 C   0  0
    8.4180    6.0020    0.0000 C   0  0
    8.4170    2.5380    0.0000 C   0  0
    7.8770   -4.4240    0.0000 C   0  0
    8.9170    1.6720    0.0000 C   0  0
    8.4170   -3.6580    0.0000 C   0  0
    8.4170    0.8060    0.0000 C   0  0
    8.4170   -2.6580    0.0000 C   0  0
    7.4180    4.2700    0.0000 C   0  0
    8.9170   -0.0600    0.0000 C   0  0
   11.7560   -5.9950    0.0000 C   0  0
    8.9180    6.8680    0.0000 C   0  0
    8.9170   -1.7920    0.0000 C   0  0
    8.4170   -0.9260    0.0000 C   0  0
    7.4180    6.0020    0.0000 C   0  0
    7.0110   -4.9240    0.0000 C   0  0
    8.7430   -4.9240    0.0000 C   0  0
    8.4180    7.7340    0.0000 C   0  0
    7.0110   -5.9240    0.0000 C   0  0
    8.7440   -5.9240    0.0000 C   0  0
    7.8780   -6.4240    0.0000 C   0  0
 27  1  1  6
 32  2  1  6
  3 35  2  0
  4 36  2  0
 40  5  1  1
  6 37  2  0
  7 38  2  0
  8 43  1  0
 45  9  1  1
 48 10  1  6
 11 46  2  0
 51 12  1  1
 13 50  2  0
 14 62  2  0
 15 77  1  0
 26 16  1  1
 16 30  1  0
 16 35  1  0
 17 28  1  0
 17 33  1  0
 17 38  1  0
 18 36  1  0
 18 42  1  0
 19 37  1  0
 19 41  1  0
 34 20  1  1
 20 46  1  0
 39 21  1  1
 21 50  1  0
 42 22  1  1
 22 55  1  0
 23 47  1  0
 23 62  1  0
 24 52  1  0
 25 67  1  0
 26 27  1  0
 26 36  1  0
 27 29  1  0
 28 31  1  0
 28 37  1  1
 29 30  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 34 40  1  0
 38 39  1  0
 39 48  1  0
 40 49  1  0
 41 45  1  0
 41 46  1  6
 42 43  1  0
 43 44  1  6
 44 47  1  0
 45 51  1  0
 47 50  1  1
 48 54  1  0
 49 52  1  0
 51 60  1  0
 53 56  1  0
 53 57  1  0
 53 65  1  0
 55 67  1  0
 56 58  1  0
 57 59  1  0
 58 68  1  0
 58 71  1  0
 59 61  1  0
 60 72  2  0
 60 73  1  0
 61 63  1  0
 62 64  1  0
 63 66  1  0
 64 69  1  0
 66 70  1  0
 68 74  1  0
 69 70  1  0
 72 75  1  0
 73 76  2  0
 75 77  2  0
 76 77  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00520

> <Synonyms>
Caspofungin

> <Origin>
Drug

> <PreferredName>
Caspofungin

> <Canonical_Smiles>
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CCN

> <MMDid>
35947

> <Molecular_Formula>
C52H88N10O15

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
10

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1092.643065

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    4.5980   -0.5950    0.0000 O   0  0
    5.4640   -0.0950    0.0000 O   0  0
    2.8660    5.4050    0.0000 O   0  0
    2.0000   -5.0950    0.0000 O   0  0
    3.7320   -5.0950    0.0000 O   0  0
    4.5980    1.4050    0.0000 N   0  0
    2.8660   -0.5950    0.0000 N   0  0
    3.7320    0.9050    0.0000 C   0  0
    2.8660    1.4050    0.0000 C   0  0
    2.8660    2.4050    0.0000 C   0  0
    3.7320   -0.0950    0.0000 C   0  0
    2.0000    2.9050    0.0000 C   0  0
    3.7320    2.9050    0.0000 C   0  0
    5.4640    0.9050    0.0000 C   0  0
    2.8660   -1.5950    0.0000 C   0  0
    2.0000    3.9050    0.0000 C   0  0
    3.7320    3.9050    0.0000 C   0  0
    6.3300    1.4050    0.0000 C   0  0
    2.8660    4.4050    0.0000 C   0  0
    2.0000   -2.0950    0.0000 C   0  0
    3.7320   -2.0950    0.0000 C   0  0
    6.3300    2.4050    0.0000 C   0  0
    7.1960    0.9050    0.0000 C   0  0
    2.0000   -3.0950    0.0000 C   0  0
    3.7320   -3.0950    0.0000 C   0  0
    2.8660   -3.5950    0.0000 C   0  0
    7.1960    2.9050    0.0000 C   0  0
    8.0620    1.4050    0.0000 C   0  0
    8.0620    2.4050    0.0000 C   0  0
    2.8660   -4.5950    0.0000 C   0  0
  1 11  2  0
  2 14  2  0
  3 19  1  0
  4 30  1  0
  5 30  2  0
  6  8  1  0
  6 14  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 10 12  2  0
 10 13  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 20  2  0
 15 21  1  0
 16 19  2  0
 17 19  1  0
 18 22  2  0
 18 23  1  0
 20 24  1  0
 21 25  2  0
 22 27  1  0
 23 28  2  0
 24 26  2  0
 25 26  1  0
 26 30  1  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00522

> <Synonyms>
Bentiromide

> <Origin>
Drug

> <PreferredName>
Bentiromide

> <Canonical_Smiles>
OC(=O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c3ccccc3)cc1

> <MMDid>
35948

> <Molecular_Formula>
C23H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.137223

$$$$

  SciTegic01210910592D

 15 13  0  0  1  0            999 V2000
    0.5880    0.5880    0.0000 Pt  0  2
    1.3970    0.0000    0.0000 O   0  5
    0.8970    1.5390    0.0000 O   0  5
    3.1570    0.2790    0.0000 O   0  0
    2.4850    2.3480    0.0000 O   0  0
    0.5370    6.8230    0.0000 N   0  0
    2.2690    7.8230    0.0000 N   0  0
    1.4030    6.3230    0.0000 C   0  0  1  0  0  0
    2.2690    6.8230    0.0000 C   0  0  1  0  0  0
    1.4030    5.3230    0.0000 C   0  0
    3.1350    6.3230    0.0000 C   0  0
    2.2690    4.8230    0.0000 C   0  0
    3.1350    5.3230    0.0000 C   0  0
    2.2060    0.5880    0.0000 C   0  0
    1.8970    1.5390    0.0000 C   0  0
  2 14  1  0
  3 15  1  0
  4 14  2  0
  5 15  2  0
  8  6  1  1
  9  7  1  6
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
 14 15  1  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00526

> <Synonyms>
Oxaliplatin

> <Origin>
Drug

> <PreferredName>
Oxaliplatin

> <Canonical_Smiles>
[Pt+2].N[C@@H]1CCCC[C@H]1N.[O-]C(=O)C(=O)[O-]

> <MMDid>
35949

> <Molecular_Formula>
C8H14N2O4Pt

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.055288

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
    9.7940   -1.1900    0.0000 O   0  0
   10.6600    0.3100    0.0000 O   0  0
   14.9900   -1.1900    0.0000 O   0  0
   14.1240    0.3100    0.0000 O   0  0
   14.1240    3.3100    0.0000 O   0  5
   14.9900    1.8100    0.0000 O   0  0
    7.1960   -0.6900    0.0000 N   0  0
   12.3920   -2.6900    0.0000 N   0  0
   14.1240    2.3100    0.0000 N   0  3
    8.9280   -0.6900    0.0000 C   0  0
    8.0620   -0.1900    0.0000 C   0  0
    6.3300   -0.1900    0.0000 C   0  0
    5.4640   -0.6900    0.0000 C   0  0
    4.5980   -0.1900    0.0000 C   0  0
   12.3920   -0.6900    0.0000 C   0  0
    9.4280    0.1760    0.0000 C   0  0
    8.4280   -1.5560    0.0000 C   0  0
   11.5260   -1.1900    0.0000 C   0  0
    7.1960   -1.6900    0.0000 C   0  0
    3.7320   -0.6900    0.0000 C   0  0
    4.5980    0.8100    0.0000 C   0  0
   13.2580   -1.1900    0.0000 C   0  0
   10.6600   -0.6900    0.0000 C   0  0
   11.5260   -2.1900    0.0000 C   0  0
   12.3920    0.3100    0.0000 C   0  0
   13.2580   -2.1900    0.0000 C   0  0
    3.7320   -1.6900    0.0000 C   0  0
    3.7320    1.3100    0.0000 C   0  0
    2.8660   -0.1900    0.0000 C   0  0
    5.4640    1.3100    0.0000 C   0  0
   10.6600   -2.6900    0.0000 C   0  0
   13.2580    0.8100    0.0000 C   0  0
   11.5260    0.8100    0.0000 C   0  0
   14.1240   -0.6900    0.0000 C   0  0
   14.1240   -2.6900    0.0000 C   0  0
   13.2580    1.8100    0.0000 C   0  0
    2.8660   -2.1900    0.0000 C   0  0
    3.7320    2.3100    0.0000 C   0  0
    2.0000   -0.6900    0.0000 C   0  0
    5.4640    2.3100    0.0000 C   0  0
   11.5260    1.8100    0.0000 C   0  0
    2.0000   -1.6900    0.0000 C   0  0
    4.5980    2.8100    0.0000 C   0  0
   12.3920    2.3100    0.0000 C   0  0
   15.8560   -0.6900    0.0000 C   0  0
  1 10  1  0
  1 23  1  0
  2 23  2  0
  3 34  1  0
  3 45  1  0
  4 34  2  0
  5  9  1  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
  7 19  1  0
  8 24  1  0
  8 26  1  0
  9 36  1  0
 10 11  1  0
 10 16  1  0
 10 17  1  0
 12 13  1  0
 13 14  1  0
 14 20  1  0
 14 21  1  0
 15 18  1  0
 15 22  1  0
 15 25  1  0
 18 23  1  0
 18 24  2  0
 20 27  2  0
 20 29  1  0
 21 28  2  0
 21 30  1  0
 22 26  2  0
 22 34  1  0
 24 31  1  0
 25 32  2  0
 25 33  1  0
 26 35  1  0
 27 37  1  0
 28 38  1  0
 29 39  2  0
 30 40  2  0
 32 36  1  0
 33 41  2  0
 36 44  2  0
 37 42  2  0
 38 43  2  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
M  CHG  2   5  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00528

> <Synonyms>
Lercanidipine

> <Origin>
Drug

> <PreferredName>
Lercanidipine

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)(C)CN(C)CCC(c3ccccc3)c4ccccc4)C

> <MMDid>
35950

> <Molecular_Formula>
C36H41N3O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.299537

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    5.4640    0.3370    0.0000 O   0  0
    5.4640    2.3370    0.0000 O   0  0
    2.8660    0.8370    0.0000 O   0  0
    4.5980    4.8370    0.0000 O   0  0
    8.9450   -0.6970    0.0000 N   0  0
    8.9560    2.3720    0.0000 N   0  0
    9.8620    0.8160    0.0000 N   0  0
    8.0620    0.8370    0.0000 C   0  0
    8.0620    1.8370    0.0000 C   0  0
    6.3300    0.8370    0.0000 C   0  0
    6.3300    1.8370    0.0000 C   0  0
    7.1960    0.3370    0.0000 C   0  0
    8.9560    0.3020    0.0000 C   0  0
    7.1960    2.3370    0.0000 C   0  0
    4.5980    0.8370    0.0000 C   0  0
    9.8050   -1.2070    0.0000 C   0  0
    5.4640    3.3370    0.0000 C   0  0
    9.8620    1.8580    0.0000 C   0  0
    3.7320    0.3370    0.0000 C   0  0
    4.5980    3.8370    0.0000 C   0  0
    9.7930   -2.2070    0.0000 C   0  0
   10.6760   -0.7180    0.0000 C   0  0
   10.6530   -2.7170    0.0000 C   0  0
   11.5370   -1.2270    0.0000 C   0  0
   11.5250   -2.2270    0.0000 C   0  0
    2.0000    0.3370    0.0000 C   0  0
    3.7320    5.3370    0.0000 C   0  0
   10.6420   -3.7170    0.0000 C   0  0
   10.6300   -4.7170    0.0000 C   0  0
  1 10  1  0
  1 15  1  0
  2 11  1  0
  2 17  1  0
  3 19  1  0
  3 26  1  0
  4 20  1  0
  4 27  1  0
  5 13  1  0
  5 16  1  0
  6  9  1  0
  6 18  2  0
  7 13  2  0
  7 18  1  0
  8  9  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
 10 11  2  0
 10 12  1  0
 11 14  1  0
 15 19  1  0
 16 21  2  0
 16 22  1  0
 17 20  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 23 28  1  0
 24 25  1  0
 28 29  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00530

> <Synonyms>
Erlotinib

> <Origin>
Drug

> <PreferredName>
Erlotinib

> <Canonical_Smiles>
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <MMDid>
35951

> <Molecular_Formula>
C22H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.168857

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    2.4340    1.4910    0.0000 O   0  0
    5.9540    1.4910    0.0000 O   0  0
    4.6940    0.2310    0.0000 N   0  0
    4.1940    1.7690    0.0000 N   0  0
    3.6940    0.2310    0.0000 C   0  0
    2.7430   -0.0780    0.0000 C   0  0
    3.3850    1.1820    0.0000 C   0  0
    3.6940   -0.7690    0.0000 C   0  0
    5.0030    1.1820    0.0000 C   0  0
    2.0000    0.5910    0.0000 C   0  0
    4.5600   -1.2690    0.0000 C   0  0
    2.8280   -1.2690    0.0000 C   0  0
    4.1940    2.7690    0.0000 C   0  0
    4.5600   -2.2690    0.0000 C   0  0
    2.8280   -2.2690    0.0000 C   0  0
    3.6940   -2.7690    0.0000 C   0  0
  1  7  2  0
  2  9  2  0
  3  5  1  0
  3  9  1  0
  4  7  1  0
  4  9  1  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00532

> <Synonyms>
Mephenytoin

> <Origin>
Drug

> <PreferredName>
Mephenytoin

> <Canonical_Smiles>
CCC1(NC(=O)N(C)C1=O)c2ccccc2

> <MMDid>
35952

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    3.7600    1.0460    0.0000 Hg  0  0
    3.3260    1.9470    0.0000 Cl  0  0
    6.3580    0.4870    0.0000 O   0  0
    3.1360    0.2640    0.0000 O   0  0
    4.2600   -1.1440    0.0000 N   0  0
    2.5770   -1.3340    0.0000 N   0  0
    5.3830    0.2640    0.0000 C   0  0
    5.1610   -0.7110    0.0000 C   0  0
    4.7600    1.0460    0.0000 C   0  0
    3.3590   -0.7110    0.0000 C   0  0
    6.6530    1.4420    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  3  7  1  0
  3 11  1  0
  4 10  2  0
  5  8  1  0
  5 10  1  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00534

> <Synonyms>
Chlormerodrin

> <Origin>
Drug

> <PreferredName>
Chlormerodrin

> <Canonical_Smiles>
COC(CNC(=O)N)C[Hg]Cl

> <MMDid>
35953

> <Molecular_Formula>
C5H11ClHgN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.01672071

$$$$

  SciTegic01210910592D

 36 34  0  0  0  0            999 V2000
    4.0010    3.0000    0.0000 Gd  0  1
    4.8670    2.5000    0.0000 O   0  5
    5.7330    4.0000    0.0000 O   0  0
   11.7950    1.5000    0.0000 O   0  0
    4.8670    4.5000    0.0000 O   0  0
    9.1970    0.0000    0.0000 O   0  5
    8.3310    7.5000    0.0000 O   0  5
    8.3310    1.5000    0.0000 O   0  0
    6.5990    7.5000    0.0000 O   0  0
   15.2590    2.5000    0.0000 O   0  0
    1.4030    5.5000    0.0000 O   0  0
    7.4650    3.0000    0.0000 N   0  0
   10.0630    2.5000    0.0000 N   0  0
    6.5990    5.5000    0.0000 N   0  0
   12.6610    3.0000    0.0000 N   0  0
    4.0010    6.0000    0.0000 N   0  0
    8.3310    2.5000    0.0000 C   0  0
    7.4650    4.0000    0.0000 C   0  0
    9.1970    3.0000    0.0000 C   0  0
    6.5990    4.5000    0.0000 C   0  0
    6.5990    2.5000    0.0000 C   0  0
   10.9290    3.0000    0.0000 C   0  0
    5.7330    6.0000    0.0000 C   0  0
   10.0630    1.5000    0.0000 C   0  0
    7.4650    6.0000    0.0000 C   0  0
    5.7330    3.0000    0.0000 C   0  0
   11.7950    2.5000    0.0000 C   0  0
    4.8670    5.5000    0.0000 C   0  0
    9.1970    1.0000    0.0000 C   0  0
    7.4650    7.0000    0.0000 C   0  0
   13.5270    2.5000    0.0000 C   0  0
    3.1350    5.5000    0.0000 C   0  0
   14.3930    3.0000    0.0000 C   0  0
    2.2690    6.0000    0.0000 C   0  0
   16.1250    3.0000    0.0000 C   0  0
    0.5370    6.0000    0.0000 C   0  0
  2 26  1  0
  3 26  2  0
  4 27  2  0
  5 28  2  0
  6 29  1  0
  7 30  1  0
  8 29  2  0
  9 30  2  0
 10 33  1  0
 10 35  1  0
 11 34  1  0
 11 36  1  0
 12 17  1  0
 12 18  1  0
 12 21  1  0
 13 19  1  0
 13 22  1  0
 13 24  1  0
 14 20  1  0
 14 23  1  0
 14 25  1  0
 15 27  1  0
 15 31  1  0
 16 28  1  0
 16 32  1  0
 17 19  1  0
 18 20  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 31 33  1  0
 32 34  1  0
M  CHG  4   1   3   2  -1   6  -1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00538

> <Synonyms>
Gadoversetamide

> <Origin>
Drug

> <PreferredName>
Gadoversetamide

> <Canonical_Smiles>
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-]

> <MMDid>
35954

> <Molecular_Formula>
C20H34GdN5O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.154671

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    5.0180    0.0450    0.0000 F   0  0
    4.7950    0.7790    0.0000 O   0  0
    7.9820    2.2790    0.0000 O   0  0
    9.9390    2.6910    0.0000 O   0  0
    2.0000   -2.7730    0.0000 O   0  0
    7.3930    0.2790    0.0000 C   0  0  1  0  0  0
    7.3930   -0.7210    0.0000 C   0  0  2  0  0  0
    6.5270   -1.2210    0.0000 C   0  0  1  0  0  0
    5.6610   -0.7210    0.0000 C   0  0  1  0  0  0
    8.3390    0.5840    0.0000 C   0  0  2  0  0  0
    8.3390   -1.0260    0.0000 C   0  0
    6.5270    0.7790    0.0000 C   0  0
    8.9230   -0.2210    0.0000 C   0  0  1  0  0  0
    5.6610    0.2790    0.0000 C   0  0  2  0  0  0
    4.7510   -1.2280    0.0000 C   0  0  1  0  0  0
    6.5430   -2.2620    0.0000 C   0  0
    7.3930    1.2790    0.0000 C   0  0
    5.6450   -2.7900    0.0000 C   0  0
    4.7430   -2.2690    0.0000 C   0  0
    8.6500    1.5340    0.0000 C   0  0
    9.9230   -0.2210    0.0000 C   0  0
    4.4160   -0.2850    0.0000 C   0  0
    3.8240   -0.6640    0.0000 C   0  0
    3.8080   -2.8190    0.0000 C   0  0
    9.6280    1.7410    0.0000 C   0  0
    2.8760   -1.1920    0.0000 C   0  0
    2.8680   -2.2760    0.0000 C   0  0
  9  1  1  6
 14  2  1  1
  3 20  2  0
  4 25  1  0
  5 27  2  0
  6  7  1  0
  6 10  1  0
  6 12  1  6
  6 17  1  1
  7  8  1  0
  7 11  1  1
  8  9  1  0
  8 16  1  6
  9 14  1  0
  9 15  1  0
 10 13  1  0
 10 20  1  1
 11 13  1  0
 12 14  1  0
 13 21  1  6
 15 19  1  0
 15 22  1  1
 15 23  1  6
 16 18  1  0
 18 19  1  0
 19 24  2  0
 20 25  1  0
 23 26  2  0
 24 27  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00547

> <Synonyms>
Desoximetasone

> <Origin>
Drug

> <PreferredName>
Desoximetasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO

> <MMDid>
35955

> <Molecular_Formula>
C22H29FO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.2049882

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    4.8480    0.9990    0.0000 O   0  0
    7.1930    2.0950    0.0000 O   0  0
    5.7880    3.5060    0.0000 O   0  0
    3.6420   -3.6710    0.0000 O   0  0
    5.1330   -0.7600    0.0000 N   0  0
    5.1410   -2.3690    0.0000 N   0  0
    3.4030   -0.4500    0.0000 N   0  0
    2.0000   -1.5800    0.0000 N   0  0
    5.4390    0.1920    0.0000 C   0  0
    6.3890    0.5040    0.0000 C   0  0
    6.3860    1.5040    0.0000 C   0  0
    5.4340    1.8100    0.0000 C   0  0
    5.1210    2.7600    0.0000 C   0  0
    4.1880   -1.0690    0.0000 C   0  0
    4.1930   -2.0690    0.0000 C   0  0
    5.7200   -1.5620    0.0000 C   0  0
    3.4140   -2.6970    0.0000 C   0  0  1  0  0  0
    2.4380   -2.4790    0.0000 C   0  0
    2.4290   -0.6770    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2 11  1  0
  3 13  1  0
 17  4  1  6
  5  9  1  0
  5 14  1  0
  5 16  1  0
  6 15  1  0
  6 16  2  0
  7 14  1  0
  7 19  1  0
  8 18  1  0
  8 19  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00552

> <Synonyms>
Pentostatin

> <Origin>
Drug

> <PreferredName>
Pentostatin

> <Canonical_Smiles>
OCC1OC(CC1O)n2cnc3[C@H](O)CN=CNc23

> <MMDid>
35956

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    7.1960   -1.3170    0.0000 S   0  0
    7.6960   -2.1830    0.0000 O   0  0
    6.6960   -2.1830    0.0000 O   0  0
    7.1960    1.6830    0.0000 O   0  0
    5.4640    1.6830    0.0000 O   0  0
    6.3300   -0.8170    0.0000 N   0  0
    4.5980    0.1830    0.0000 N   0  0
    2.8660    0.1830    0.0000 N   0  0
    8.0620   -0.8170    0.0000 C   0  0
    8.0620    0.1830    0.0000 C   0  0
    6.3300    0.1830    0.0000 C   0  0
    7.1960    0.6830    0.0000 C   0  0
    8.9560   -1.3520    0.0000 C   0  0
    5.4640   -1.3170    0.0000 C   0  0
    8.9560    0.7180    0.0000 C   0  0
    5.4640    0.6830    0.0000 C   0  0
    9.8620   -0.8380    0.0000 C   0  0
    9.8620    0.2040    0.0000 C   0  0
    3.7320    0.6830    0.0000 C   0  0
    3.7320    1.6830    0.0000 C   0  0
    2.8660    2.1830    0.0000 C   0  0
    2.0000    0.6830    0.0000 C   0  0
    2.0000    1.6830    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  9  1  0
  4 12  2  0
  5 16  1  0
  6 11  1  0
  6 14  1  0
  7 16  1  0
  7 19  1  0
  8 19  2  0
  8 22  1  0
  9 10  2  0
  9 13  1  0
 10 12  1  0
 10 15  1  0
 11 12  1  0
 11 16  2  0
 13 17  2  0
 15 18  2  0
 17 18  1  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00554

> <Synonyms>
Piroxicam

> <Origin>
Drug

> <PreferredName>
Piroxicam

> <Canonical_Smiles>
CN1\C(=C(\O)/Nc2ccccn2)\C(=O)c3ccccc3S1(=O)=O

> <MMDid>
35957

> <Molecular_Formula>
C15H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.062678

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    6.0010    1.1550    0.0000 Cl  0  0
    6.0010    3.1550    0.0000 Cl  0  0
    5.1350   -0.3450    0.0000 N   0  0
    3.4030   -1.3450    0.0000 N   0  0
    2.5370    0.1550    0.0000 N   0  0
    5.1350   -1.3450    0.0000 N   0  0
    4.2690   -2.8450    0.0000 N   0  0
    4.2690    1.1550    0.0000 C   0  0
    4.2690    0.1550    0.0000 C   0  0
    5.1350    1.6550    0.0000 C   0  0
    3.4030    1.6550    0.0000 C   0  0
    3.4030   -0.3450    0.0000 C   0  0
    5.1350    2.6550    0.0000 C   0  0
    3.4030    2.6550    0.0000 C   0  0
    4.2690    3.1550    0.0000 C   0  0
    4.2690   -1.8450    0.0000 C   0  0
  1 10  1  0
  2 13  1  0
  3  6  1  0
  3  9  2  0
  4 12  2  0
  4 16  1  0
  5 12  1  0
  6 16  2  0
  7 16  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00555

> <Synonyms>
Lamotrigine

> <Origin>
Drug

> <PreferredName>
Lamotrigine

> <Canonical_Smiles>
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl

> <MMDid>
35958

> <Molecular_Formula>
C9H7Cl2N5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.00785042

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    6.0010   -0.6900    0.0000 O   0  0
    5.1350    1.8100    0.0000 O   0  0
    4.2690   -0.6900    0.0000 O   0  0
    2.5370    0.3100    0.0000 O   0  0
    8.5990    1.8100    0.0000 O   0  0
    7.7330   -2.6900    0.0000 O   0  0
    6.0010   -2.6900    0.0000 O   0  0
    6.8670    1.8100    0.0000 N   0  0
    8.5990    0.8100    0.0000 N   0  0
   10.3310    0.8100    0.0000 N   0  0
    9.4650   -0.6900    0.0000 N   0  0
    6.0010    0.3100    0.0000 C   0  0  2  0  0  0
    6.8670    0.8100    0.0000 C   0  0  1  0  0  0
    5.1350    0.8100    0.0000 C   0  0  1  0  0  0
    7.7330    0.3100    0.0000 C   0  0  2  0  0  0
    4.2690    0.3100    0.0000 C   0  0  1  0  0  0
    7.7330   -0.6900    0.0000 C   0  0
    6.8670   -1.1900    0.0000 C   0  0
    3.4030    0.8100    0.0000 C   0  0
    7.7330    2.3100    0.0000 C   0  0
    6.8670   -2.1900    0.0000 C   0  0
    9.4650    0.3100    0.0000 C   0  0
    7.7330    3.3100    0.0000 C   0  0
  1 12  1  0
  1 18  1  0
 14  2  1  1
 16  3  1  6
  4 19  1  0
  5 20  2  0
  6 21  1  0
  7 21  2  0
 13  8  1  6
  8 20  1  0
 15  9  1  1
  9 22  2  0
 10 22  1  0
 11 22  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 19  1  0
 17 18  2  0
 18 21  1  0
 20 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00558

> <Synonyms>
Zanamivir

> <Origin>
Drug

> <PreferredName>
Zanamivir

> <Canonical_Smiles>
CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N=C(N)N)C(=O)O)[C@H](O)[C@H](O)CO

> <MMDid>
35959

> <Molecular_Formula>
C12H20N4O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.133201

$$$$

  SciTegic01210910592D

 42 45  0  0  1  0            999 V2000
    6.0680    1.5970    0.0000 O   0  0
    6.9340    2.0970    0.0000 O   0  0
    4.6840    2.0030    0.0000 O   0  0
    8.6820    2.1320    0.0000 O   0  0
    3.4040   -0.9270    0.0000 O   0  0
   10.5190    2.1750    0.0000 O   0  0
    3.4080    2.1210    0.0000 O   0  0
   13.2110   -0.3540    0.0000 O   0  0
    5.1850   -1.9380    0.0000 N   0  0
   10.5190   -1.9810    0.0000 N   0  0
    2.5360    0.6240    0.0000 N   0  0
   12.3390    1.1430    0.0000 N   0  0
   14.9390    0.6530    0.0000 N   0  0
    6.0680   -0.4030    0.0000 C   0  0  1  0  0  0
    6.0680    0.5970    0.0000 C   0  0  1  0  0  0
    6.9340   -0.9030    0.0000 C   0  0
    7.8000   -0.4030    0.0000 C   0  0  1  0  0  0
    5.1740   -0.9380    0.0000 C   0  0  1  0  0  0
    7.8000    0.5970    0.0000 C   0  0
    6.9340    1.0970    0.0000 C   0  0
    8.6940   -0.9380    0.0000 C   0  0
    5.1740    1.1320    0.0000 C   0  0
    4.2680   -0.4240    0.0000 C   0  0
    9.6000   -0.4240    0.0000 C   0  0
    8.6940    1.1320    0.0000 C   0  0
    4.2680    0.6180    0.0000 C   0  0
    9.6000    0.6180    0.0000 C   0  0
   10.5310   -0.9810    0.0000 C   0  0
    4.3250   -2.4480    0.0000 C   0  0
    6.0570   -2.4280    0.0000 C   0  0
   10.5310    1.1750    0.0000 C   0  0
    3.4040    1.1210    0.0000 C   0  0
   11.4750   -0.4460    0.0000 C   0  0
   11.4750    0.6390    0.0000 C   0  0
   11.3800   -2.4910    0.0000 C   0  0
    9.6480   -2.4710    0.0000 C   0  0
   13.2070    0.6460    0.0000 C   0  0
   14.0710    1.1490    0.0000 C   0  0
   15.8030    1.1560    0.0000 C   0  0
   16.6670    1.6590    0.0000 C   0  0
   16.3060    0.2920    0.0000 C   0  0
   15.3000    2.0200    0.0000 C   0  0
 15  1  1  6
  2 20  2  0
  3 22  2  0
  4 25  1  0
  5 23  2  0
  6 31  1  0
  7 32  1  0
  8 37  2  0
 18  9  1  6
  9 29  1  0
  9 30  1  0
 10 28  1  0
 10 35  1  0
 10 36  1  0
 11 32  1  0
 12 34  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 15  1  0
 14 16  1  1
 14 18  1  0
 15 20  1  0
 15 22  1  1
 16 17  1  0
 17 19  1  0
 17 21  1  1
 18 23  1  0
 19 20  1  0
 19 25  2  0
 21 24  1  0
 22 26  1  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
 25 27  1  0
 26 32  2  0
 27 31  1  0
 28 33  2  0
 31 34  2  0
 33 34  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00560

> <Synonyms>
Tigecycline

> <Origin>
Drug

> <PreferredName>
Tigecycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(\N)/O)\C1=O)O)N(C)C

> <MMDid>
35960

> <Molecular_Formula>
C29H39N5O8

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.279865

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
   11.5920    1.2880    0.0000 Cl  0  0
    8.0620   -0.7360    0.0000 S   0  0
   11.5920   -0.7600    0.0000 S   0  0
    5.4640    0.7640    0.0000 S   0  0
    8.5620   -1.6020    0.0000 O   0  0
    7.5620   -1.6020    0.0000 O   0  0
   12.0960    0.1040    0.0000 O   0  0
   11.0890   -1.6240    0.0000 O   0  0
    8.0620    1.2640    0.0000 N   0  0
    7.1960   -0.2360    0.0000 N   0  0
   12.4560   -1.2640    0.0000 N   0  0
    8.9280   -0.2360    0.0000 C   0  0
    8.9280    0.7640    0.0000 C   0  0
    9.8220   -0.7710    0.0000 C   0  0
   10.7280   -0.2570    0.0000 C   0  0
    7.1960    0.7640    0.0000 C   0  0
    9.8220    1.2980    0.0000 C   0  0
   10.7280    0.7850    0.0000 C   0  0
    6.3300    1.2640    0.0000 C   0  0
    4.5980    1.2640    0.0000 C   0  0
    3.7320    0.7640    0.0000 C   0  0
    3.7320   -0.2360    0.0000 C   0  0
    2.8660    1.2640    0.0000 C   0  0
    2.8660   -0.7360    0.0000 C   0  0
    2.0000    0.7640    0.0000 C   0  0
    2.0000   -0.2360    0.0000 C   0  0
  1 18  1  0
  2  5  2  0
  2  6  2  0
  2 10  1  0
  2 12  1  0
  3  7  2  0
  3  8  2  0
  3 11  1  0
  3 15  1  0
  4 19  1  0
  4 20  1  0
  9 13  1  0
  9 16  1  0
 10 16  2  0
 12 13  2  0
 12 14  1  0
 13 17  1  0
 14 15  2  0
 15 18  1  0
 16 19  1  0
 17 18  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00562

> <Synonyms>
Benzthiazide

> <Origin>
Drug

> <PreferredName>
Benzthiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC(=NS2(=O)=O)CSCc3ccccc3)cc1Cl

> <MMDid>
35961

> <Molecular_Formula>
C15H14ClN3O4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.98349771

$$$$

  SciTegic01210910592D

 87 92  0  0  1  0            999 V2000
    1.4030   13.2260    0.0000 S   0  0
   16.2660   22.8320    0.0000 S   0  0
    8.7620   15.1440    0.0000 O   0  0
   26.3100    5.0130    0.0000 O   0  0
   10.5360   16.1680    0.0000 O   0  0
   26.3100    7.0610    0.0000 O   0  0
   14.4140    9.8670    0.0000 O   0  0
   18.9140    7.2690    0.0000 O   0  0
   12.9140    9.0010    0.0000 O   0  0
   18.9140    5.5370    0.0000 O   0  0
    7.9500   14.5990    0.0000 O   0  0
   24.5120    1.0370    0.0000 O   0  0
    6.2180   13.5990    0.0000 O   0  0
   26.2440    2.0370    0.0000 O   0  0
    1.4030   14.2260    0.0000 O   0  0
   16.2660   23.8320    0.0000 O   0  0
    2.4030   13.2260    0.0000 O   0  0
    0.4030   13.2260    0.0000 O   0  5
   17.2660   22.8320    0.0000 O   0  0
   15.2660   22.8320    0.0000 O   0  5
   11.4140   11.5990    0.0000 N   0  3  2  0  0  0
   21.9140    5.5370    0.0000 N   0  3  2  0  0  0
   10.5480   12.0990    0.0000 C   0  0  1  0  0  0
   22.7800    5.0370    0.0000 C   0  0  1  0  0  0
   12.2800   12.0990    0.0000 C   0  0
   21.9140    6.5370    0.0000 C   0  0
   11.9140   10.7330    0.0000 C   0  0
   20.9140    5.5370    0.0000 C   0  0
   10.5480   13.0990    0.0000 C   0  0
   23.6460    5.5370    0.0000 C   0  0
   12.2800   13.0990    0.0000 C   0  0
   22.7800    7.0370    0.0000 C   0  0
   10.9140   10.7330    0.0000 C   0  0
   21.4140    4.6710    0.0000 C   0  0
    9.6820   11.5990    0.0000 C   0  0
   22.7800    4.0370    0.0000 C   0  0
   11.4140   13.5990    0.0000 C   0  0
   23.6460    6.5370    0.0000 C   0  0
   12.9140   10.7330    0.0000 C   0  0
   20.4140    6.4030    0.0000 C   0  0
    9.6380   13.6060    0.0000 C   0  0
   24.5400    5.0020    0.0000 C   0  0
    8.8160   12.0990    0.0000 C   0  0
   23.6460    3.5370    0.0000 C   0  0
   11.4300   14.6410    0.0000 C   0  0
   24.5400    7.0720    0.0000 C   0  0
    9.6300   14.6480    0.0000 C   0  0
   25.4460    5.5160    0.0000 C   0  0
   10.5320   15.1680    0.0000 C   0  0
   25.4460    6.5580    0.0000 C   0  0
   13.4140    9.8670    0.0000 C   0  0
   19.4140    6.4030    0.0000 C   0  0
    8.8160   13.0990    0.0000 C   0  0
   23.6460    2.5370    0.0000 C   0  0
    7.9500   11.5990    0.0000 C   0  0
   24.5120    4.0370    0.0000 C   0  0
    7.9500   13.5990    0.0000 C   0  0
   24.5120    2.0370    0.0000 C   0  0
    7.0840   12.0990    0.0000 C   0  0
   25.3780    3.5370    0.0000 C   0  0
    7.0840   13.0990    0.0000 C   0  0
   25.3780    2.5370    0.0000 C   0  0
   14.9140    9.0010    0.0000 C   0  0
   17.9140    7.2690    0.0000 C   0  0
   15.9140    9.0010    0.0000 C   0  0
   17.4140    8.1350    0.0000 C   0  0
    8.7580   16.1440    0.0000 C   0  0
   27.1780    5.5090    0.0000 C   0  0
   16.4140    8.1350    0.0000 C   0  0
   11.4040   16.6650    0.0000 C   0  0
   26.3060    8.0610    0.0000 C   0  0
    7.0840   15.0990    0.0000 C   0  0
   23.6460    0.5370    0.0000 C   0  0
    5.3520   13.0990    0.0000 C   0  0
   26.2440    1.0370    0.0000 C   0  0
    1.4030   12.2260    0.0000 C   0  0
   16.2660   21.8320    0.0000 C   0  0
    2.2690   11.7260    0.0000 C   0  0
   17.1320   21.3320    0.0000 C   0  0
    0.5370   11.7260    0.0000 C   0  0
   15.4000   21.3320    0.0000 C   0  0
    2.2690   10.7260    0.0000 C   0  0
   17.1320   20.3320    0.0000 C   0  0
    0.5370   10.7260    0.0000 C   0  0
   15.4000   20.3320    0.0000 C   0  0
    1.4030   10.2260    0.0000 C   0  0
   16.2660   19.8320    0.0000 C   0  0
  1 15  2  0
  1 17  2  0
  1 18  1  0
  1 76  1  0
  2 16  2  0
  2 19  2  0
  2 20  1  0
  2 77  1  0
  3 47  1  0
  3 67  1  0
  4 48  1  0
  4 68  1  0
  5 49  1  0
  5 70  1  0
  6 50  1  0
  6 71  1  0
  7 51  1  0
  7 63  1  0
  8 52  1  0
  8 64  1  0
  9 51  2  0
 10 52  2  0
 11 57  1  0
 11 72  1  0
 12 58  1  0
 12 73  1  0
 13 61  1  0
 13 74  1  0
 14 62  1  0
 14 75  1  0
 21 23  1  0
 21 25  1  0
 21 27  1  6
 21 33  1  1
 22 24  1  0
 22 26  1  0
 22 28  1  1
 22 34  1  6
 23 29  1  0
 23 35  1  6
 24 30  1  0
 24 36  1  1
 25 31  1  0
 26 32  1  0
 27 39  1  0
 28 40  1  0
 29 37  2  0
 29 41  1  0
 30 38  2  0
 30 42  1  0
 31 37  1  0
 32 38  1  0
 35 43  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 39 51  1  0
 40 52  1  0
 41 47  2  0
 42 48  2  0
 43 53  2  0
 43 55  1  0
 44 54  2  0
 44 56  1  0
 45 49  2  0
 46 50  2  0
 47 49  1  0
 48 50  1  0
 53 57  1  0
 54 58  1  0
 55 59  2  0
 56 60  2  0
 57 61  2  0
 58 62  2  0
 59 61  1  0
 60 62  1  0
 63 65  1  0
 64 66  1  0
 65 69  1  0
 66 69  1  0
 76 78  2  0
 76 80  1  0
 77 79  2  0
 77 81  1  0
 78 82  1  0
 79 83  1  0
 80 84  2  0
 81 85  2  0
 82 86  2  0
 83 87  2  0
 84 86  1  0
 85 87  1  0
M  CHG  4  18  -1  20  -1  21   1  22   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00565

> <Synonyms>
Cisatracurium Besylate

> <Origin>
Drug

> <PreferredName>
Cisatracurium Besylate

> <Canonical_Smiles>
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@H]4Cc6ccc(OC)c(OC)c6)cc1OC.[O-]S(=O)(=O)c7ccccc7.[O-]S(=O)(=O)c8ccccc8

> <MMDid>
35962

> <Molecular_Formula>
C65H82N2O18S2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1242.50041

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    4.5980   -1.7500    0.0000 N   0  0
    4.5980    0.2500    0.0000 N   0  0
    3.7320   -1.2500    0.0000 C   0  0
    5.4640   -1.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    3.7320   -0.2500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    5.4640   -3.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    6.3300   -2.7500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    5.4640   -4.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    7.1960   -3.2500    0.0000 C   0  0
    2.8660   -4.7500    0.0000 C   0  0
    6.3300   -4.7500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    7.1960   -4.2500    0.0000 C   0  0
    2.0000   -4.2500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    7.1960    2.7500    0.0000 C   0  0
    7.1960    4.7500    0.0000 C   0  0
    8.0620    3.2500    0.0000 C   0  0
    8.0620    4.2500    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3  6  1  0
  4  7  1  0
  5  9  1  0
  5 10  1  0
  8 11  1  0
  9 12  2  0
  9 14  1  0
 10 13  2  0
 10 15  1  0
 11 20  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 16 21  2  0
 17 22  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00568

> <Synonyms>
Cinnarizine

> <Origin>
Drug

> <PreferredName>
Cinnarizine

> <Canonical_Smiles>
C(C=Cc1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4

> <MMDid>
35963

> <Molecular_Formula>
C26H28N2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.225248

$$$$

  SciTegic01210910592D

101 95  0  0  1  0            999 V2000
   15.2940   12.0000    0.0000 S   0  0
   13.5620   10.0000    0.0000 S   0  0
   21.8920    8.7680    0.0000 S   0  0
   22.3920   14.8300    0.0000 S   0  0
   14.4280    1.5000    0.0000 S   0  0
   18.0260    7.0000    0.0000 S   0  0
   25.3920    9.6340    0.0000 S   0  0
    9.2320    4.5000    0.0000 S   0  0
    7.5000    4.5000    0.0000 Na  0  3
   26.8920    8.7680    0.0000 Na  0  3
   22.3920   16.5620    0.0000 Na  0  3
   18.8920    5.5000    0.0000 Na  0  3
   15.2940    0.0000    0.0000 Na  0  3
   23.3920    7.9020    0.0000 Na  0  3
   17.0260    4.0000    0.0000 Na  0  3
   11.8300   10.0000    0.0000 Na  0  3
   14.4280   13.5000    0.0000 Na  0  3
   18.8920   13.9640    0.0000 Na  0  3
   17.0260    9.0000    0.0000 O   0  0
   17.8920   10.5000    0.0000 O   0  0
   14.4280    8.5000    0.0000 O   0  0
   20.3920   11.3660    0.0000 O   0  0
   21.8920   10.5000    0.0000 O   0  0
   14.4280   10.5000    0.0000 O   0  0
   15.2940    7.0000    0.0000 O   0  0
   14.4280    4.5000    0.0000 O   0  0
   23.8920   12.2320    0.0000 O   0  0
   12.6960    4.5000    0.0000 O   0  0
   20.8920    8.7680    0.0000 O   0  0
   18.8920    8.7680    0.0000 O   0  0
   12.6960    7.5000    0.0000 O   0  0
   12.6960    5.5000    0.0000 O   0  0
   17.0260    7.0000    0.0000 O   0  0
   20.8920   12.2320    0.0000 O   0  0
   23.8920   13.9640    0.0000 O   0  0
   12.6960    1.5000    0.0000 O   0  0
   10.9640    2.5000    0.0000 O   0  0
   24.8920   10.5000    0.0000 O   0  0
   19.3920   13.0980    0.0000 O   0  5
   17.8920   12.2320    0.0000 O   0  0
   14.4280   12.5000    0.0000 O   0  0
   14.7940   11.1340    0.0000 O   0  0
   15.7940   12.8660    0.0000 O   0  5
   10.0980    4.0000    0.0000 O   0  0
   16.1600    4.5000    0.0000 O   0  5
   17.0260    6.0000    0.0000 O   0  0
   12.6960    9.5000    0.0000 O   0  0
   14.0620    9.1340    0.0000 O   0  0
   13.0620   10.8660    0.0000 O   0  5
   22.8920    8.7680    0.0000 O   0  0
   21.8920    7.7680    0.0000 O   0  0
   21.8920    9.7680    0.0000 O   0  5
   22.8920   15.6960    0.0000 O   0  0
   21.5260   15.3300    0.0000 O   0  0
   23.2580   14.3300    0.0000 O   0  5
   14.4280    0.5000    0.0000 O   0  0
   15.4280    1.5000    0.0000 O   0  0
   13.4280    1.5000    0.0000 O   0  5
   18.0260    6.0000    0.0000 O   0  0
   19.0260    7.0000    0.0000 O   0  0
   18.0260    8.0000    0.0000 O   0  5
   25.8920    8.7680    0.0000 O   0  0
   26.2580   10.1340    0.0000 O   0  0
   24.5260    9.1340    0.0000 O   0  5
    8.3660    5.0000    0.0000 O   0  0
    8.7320    3.6340    0.0000 O   0  0
    9.7320    5.3660    0.0000 O   0  5
   16.1600   11.5000    0.0000 N   0  0
   21.8920   13.9640    0.0000 N   0  0
   14.4280    2.5000    0.0000 N   0  0
   15.2940    9.0000    0.0000 C   0  0  1  0  0  0
   15.2940   10.0000    0.0000 C   0  0  1  0  0  0
   16.1600   10.5000    0.0000 C   0  0  2  0  0  0
   17.0260   10.0000    0.0000 C   0  0  2  0  0  0
   16.1600    8.5000    0.0000 C   0  0  1  0  0  0
   18.8920   10.5000    0.0000 C   0  0  1  0  0  0
   19.3920    9.6340    0.0000 C   0  0  1  0  0  0
   20.3920    9.6340    0.0000 C   0  0  2  0  0  0
   14.4280    7.5000    0.0000 C   0  0  2  0  0  0
   20.8920   10.5000    0.0000 C   0  0  1  0  0  0
   14.4280    5.5000    0.0000 C   0  0  1  0  0  0
   13.5620    7.0000    0.0000 C   0  0  1  0  0  0
   19.3920   11.3660    0.0000 C   0  0  2  0  0  0
   13.5620    6.0000    0.0000 C   0  0  1  0  0  0
   22.3920   11.3660    0.0000 C   0  0  1  0  0  0
   21.8920   12.2320    0.0000 C   0  0  1  0  0  0
   15.2940    6.0000    0.0000 C   0  0  1  0  0  0
   16.1600    7.5000    0.0000 C   0  0
   23.3920   11.3660    0.0000 C   0  0  1  0  0  0
   22.3920   13.0980    0.0000 C   0  0  2  0  0  0
   13.5620    4.0000    0.0000 C   0  0  1  0  0  0
   13.5620    3.0000    0.0000 C   0  0  1  0  0  0
   12.6960    2.5000    0.0000 C   0  0  2  0  0  0
   23.3920   13.0980    0.0000 C   0  0  2  0  0  0
   11.8300    3.0000    0.0000 C   0  0  1  0  0  0
   11.8300    4.0000    0.0000 C   0  0  1  0  0  0
   23.8920   10.5000    0.0000 C   0  0
   18.8920   12.2320    0.0000 C   0  0
   16.1600    5.5000    0.0000 C   0  0
   10.9640    4.5000    0.0000 C   0  0
   24.8920   13.9640    0.0000 C   0  0
  1 41  2  0
  1 42  2  0
  1 43  1  0
  1 68  1  0
  2 24  1  0
  2 47  2  0
  2 48  2  0
  2 49  1  0
  3 29  1  0
  3 50  2  0
  3 51  2  0
  3 52  1  0
  4 53  2  0
  4 54  2  0
  4 55  1  0
  4 69  1  0
  5 56  2  0
  5 57  2  0
  5 58  1  0
  5 70  1  0
  6 33  1  0
  6 59  2  0
  6 60  2  0
  6 61  1  0
  7 38  1  0
  7 62  2  0
  7 63  2  0
  7 64  1  0
  8 44  1  0
  8 65  2  0
  8 66  2  0
  8 67  1  0
 19 74  1  0
 19 75  1  0
 74 20  1  1
 76 20  1  6
 71 21  1  1
 79 21  1  6
 22 80  1  0
 22 83  1  0
 80 23  1  1
 85 23  1  1
 72 24  1  6
 25 79  1  0
 25 87  1  0
 81 26  1  1
 91 26  1  6
 27 89  1  0
 27 94  1  0
 28 91  1  0
 28 96  1  0
 78 29  1  6
 77 30  1  1
 82 31  1  1
 84 32  1  6
 33 88  1  0
 86 34  1  6
 94 35  1  1
 35101  1  0
 93 36  1  1
 95 37  1  6
 38 97  1  0
 39 98  1  0
 40 98  2  0
 44100  1  0
 45 99  1  0
 46 99  2  0
 73 68  1  1
 90 69  1  1
 92 70  1  6
 71 72  1  0
 71 75  1  0
 72 73  1  0
 73 74  1  0
 75 88  1  6
 76 77  1  0
 76 83  1  0
 77 78  1  0
 78 80  1  0
 79 82  1  0
 81 84  1  0
 81 87  1  0
 82 84  1  0
 83 98  1  6
 85 86  1  0
 85 89  1  0
 86 90  1  0
 87 99  1  6
 89 97  1  6
 90 94  1  0
 91 92  1  0
 92 93  1  0
 93 95  1  0
 95 96  1  0
 96100  1  1
M  CHG  8   9   1  10   1  11   1  12   1  13   1  14   1  15   1  16   1
M  CHG  8  17   1  18   1  39  -1  43  -1  45  -1  49  -1  52  -1  55  -1
M  CHG  4  58  -1  61  -1  64  -1  67  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00569

> <Synonyms>
Fondaparinux sodium

> <Origin>
Drug

> <PreferredName>
Fondaparinux sodium

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(=O
)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)C(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])C(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-]

> <MMDid>
35964

> <Molecular_Formula>
C31H43N3Na10O49S8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
10

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1726.7708

$$$$

  SciTegic01210910592D

 59 67  0  0  1  0            999 V2000
    6.8100   -4.7900    0.0000 O   0  0
    8.0780   -2.8360    0.0000 O   0  0
    8.8210   -3.5050    0.0000 O   0  0
    8.6130   -4.4830    0.0000 O   0  0
    8.1800    1.6540    0.0000 O   0  0
    8.0970   -5.9490    0.0000 O   0  0
    6.5290    0.3420    0.0000 O   0  0
    5.2440    0.3860    0.0000 O   0  0
    9.6620    4.7190    0.0000 O   0  0
    4.3840   -2.5620    0.0000 N   0  0
    7.4630   -1.5610    0.0000 N   0  0
    6.8860    4.8730    0.0000 N   0  0
    4.6680    1.7180    0.0000 N   0  0
    5.9240   -2.0620    0.0000 C   0  0  1  0  0  0
    5.2980   -2.7560    0.0000 C   0  0  2  0  0  0
    6.8380   -2.2560    0.0000 C   0  0  2  0  0  0
    5.5870   -3.6450    0.0000 C   0  0  1  0  0  0
    7.1270   -3.1450    0.0000 C   0  0  1  0  0  0
    5.5380   -1.0260    0.0000 C   0  0
    6.5010   -3.8390    0.0000 C   0  0  2  0  0  0
    6.2600   -0.4780    0.0000 C   0  0
    4.0950   -1.6730    0.0000 C   0  0
    5.8960   -4.5960    0.0000 C   0  0
    7.1740   -0.6720    0.0000 C   0  0
    4.9610   -4.3400    0.0000 C   0  0
    3.7580   -3.2560    0.0000 C   0  0
    4.0470   -4.1450    0.0000 C   0  0
    7.8700   -3.8140    0.0000 C   0  0
    5.9710    0.4110    0.0000 C   0  0
    8.4140   -1.2520    0.0000 C   0  0
    7.8000    0.0220    0.0000 C   0  0
    5.2270   -5.3390    0.0000 C   0  0
    6.5970    1.1060    0.0000 C   0  0
    7.5110    0.9110    0.0000 C   0  0
    6.2880    2.0570    0.0000 C   0  0  1  0  0  0
    7.1190   -5.7420    0.0000 C   0  0
    7.2390    2.3660    0.0000 C   0  0
    5.3600    2.4310    0.0000 C   0  0
    7.7690    3.2140    0.0000 C   0  0  2  0  0  0
    5.9130    1.1300    0.0000 C   0  0
    6.4500   -6.4850    0.0000 C   0  0
    9.5640   -4.1740    0.0000 C   0  0
    8.6440    3.7350    0.0000 C   0  0
    7.6300    4.2040    0.0000 C   0  0
    4.8910    3.3140    0.0000 C   0  0
    8.6630    4.7540    0.0000 C   0  0  1  0  0  0
    7.8080    5.3070    0.0000 C   0  0
    5.0990    4.2920    0.0000 C   0  0
    5.8870    4.9080    0.0000 C   0  0
    9.1580    1.4470    0.0000 C   0  0
    3.9120    3.1390    0.0000 C   0  0
    3.7750    2.1550    0.0000 C   0  0
    9.1930    5.6020    0.0000 C   0  0
    3.1060    3.7880    0.0000 C   0  0
    2.8210    1.7510    0.0000 C   0  0
    7.6680    0.5020    0.0000 C   0  0
    8.7240    6.4850    0.0000 C   0  0
    2.1430    3.4070    0.0000 C   0  0
    2.0000    2.3820    0.0000 C   0  0
 20  1  1  6
  1 36  1  0
 18  2  1  6
  3 28  1  0
  3 42  1  0
  4 28  2  0
  5 34  1  0
  5 50  1  0
  6 36  2  0
  7 40  1  0
  7 56  1  0
  8 40  2  0
 46  9  1  1
 15 10  1  6
 10 22  1  0
 10 26  1  0
 16 11  1  1
 11 24  1  0
 11 30  1  0
 12 44  1  0
 12 47  1  0
 12 49  1  0
 13 38  1  0
 13 52  1  0
 14 15  1  0
 14 16  1  0
 14 19  1  6
 14 21  1  1
 15 17  1  0
 16 18  1  0
 17 20  1  0
 17 23  1  1
 17 25  1  6
 18 20  1  0
 18 28  1  1
 19 22  1  0
 21 24  2  0
 21 29  1  0
 23 32  1  0
 24 31  1  0
 25 27  2  0
 26 27  1  0
 29 33  2  0
 31 34  2  0
 33 34  1  0
 35 33  1  6
 35 37  1  0
 35 38  1  0
 35 40  1  1
 36 41  1  0
 37 39  1  0
 38 45  2  0
 39 43  1  1
 39 44  1  0
 43 46  1  0
 45 48  1  0
 45 51  1  0
 46 47  1  0
 46 53  1  6
 48 49  1  0
 51 52  2  0
 51 54  1  0
 52 55  1  0
 53 57  1  0
 54 58  2  0
 55 59  2  0
 58 59  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00570

> <Synonyms>
Vinblastine

> <Origin>
Drug

> <PreferredName>
Vinblastine

> <Canonical_Smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1

> <MMDid>
35965

> <Molecular_Formula>
C46H58N4O9

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.420381

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    6.3300   -1.0160    0.0000 O   0  0
    5.4640    0.4840    0.0000 O   0  0
    3.7320   -2.5160    0.0000 O   0  0
    9.1670    2.2700    0.0000 N   0  0
    9.9040    1.2870    0.0000 C   0  0  2  0  0  0
    9.6450    0.3210    0.0000 C   0  0  1  0  0  0
   11.7360    0.5280    0.0000 C   0  0
   11.4770   -0.4380    0.0000 C   0  0
    7.3010    0.4790    0.0000 C   0  0
    8.1100   -0.9220    0.0000 C   0  0
    7.1960   -0.5160    0.0000 C   0  0
    8.6670    3.1360    0.0000 C   0  0
    5.4640   -0.5160    0.0000 C   0  0
    4.5980   -1.0160    0.0000 C   0  0
    3.7320   -0.5160    0.0000 C   0  0
    4.5980   -2.0150    0.0000 C   0  0
    2.8660   -1.0160    0.0000 C   0  0
    3.7320    0.4840    0.0000 C   0  0
    2.0000   -0.5160    0.0000 C   0  0
    2.8660    0.9840    0.0000 C   0  0
    2.0000    0.4840    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2 13  2  0
  3 16  1  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  5  7  1  0
  5  9  1  6
  6  8  1  1
  6 10  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00572

> <Synonyms>
Atropine

> <Origin>
Drug

> <PreferredName>
Atropine

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
35966

> <Molecular_Formula>
C17H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.167794

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    8.9700    1.7890    0.0000 O   0  0
    7.3700   -0.3180    0.0000 O   0  0
   10.6170    1.2510    0.0000 O   0  0
    4.2690   -4.2800    0.0000 O   0  0
    6.0810   -1.4750    0.0000 N   0  0
    9.5920    3.6900    0.0000 N   0  0
    4.2690   -1.2800    0.0000 N   0  0
    6.0810   -3.0840    0.0000 N   0  0
    3.4030   -2.7800    0.0000 N   0  0
    2.5370   -1.2800    0.0000 N   0  0
   11.2380    3.1520    0.0000 C   0  0
   10.2590    2.9460    0.0000 C   0  0  1  0  0  0
   11.9060    2.4080    0.0000 C   0  0
   11.5490    4.1030    0.0000 C   0  0
    9.9490    1.9950    0.0000 C   0  0
    5.1350   -1.7800    0.0000 C   0  0
    6.3920   -0.5240    0.0000 C   0  0
    8.6600    0.8390    0.0000 C   0  0
    5.1350   -2.7800    0.0000 C   0  0
    7.6810    0.6320    0.0000 C   0  0
    6.6650   -2.2800    0.0000 C   0  0
    4.2690   -3.2800    0.0000 C   0  0
    3.4030   -1.7800    0.0000 C   0  0
  1 15  1  0
  1 18  1  0
  2 17  1  0
  2 20  1  0
  3 15  2  0
  4 22  2  0
  5 16  1  0
  5 17  1  0
  5 21  1  0
 12  6  1  1
  7 16  1  0
  7 23  1  0
  8 19  1  0
  8 21  2  0
  9 22  1  0
  9 23  2  0
 10 23  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 16 19  2  0
 18 20  1  0
 19 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00577

> <Synonyms>
Valaciclovir

> <Origin>
Drug

> <PreferredName>
Valaciclovir

> <Canonical_Smiles>
CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12

> <MMDid>
35967

> <Molecular_Formula>
C13H20N6O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.154604

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    6.3300    1.4810    0.0000 O   0  0
    7.9670    3.9280    0.0000 O   0  0
    7.4320    2.2810    0.0000 O   0  0
    2.8660    1.4810    0.0000 O   0  0
    2.0000   -0.0190    0.0000 O   0  0
    5.4640    2.9810    0.0000 N   0  0
    4.5980    0.4810    0.0000 N   0  0
    6.2730    3.5680    0.0000 C   0  0  1  0  0  0
    5.9640    4.5190    0.0000 C   0  0
    4.9640    4.5190    0.0000 C   0  0
    4.6550    3.5680    0.0000 C   0  0
    5.4640    1.9810    0.0000 C   0  0
    4.5980    1.4810    0.0000 C   0  0  2  0  0  0
    7.2240    3.2590    0.0000 C   0  0
    3.7320   -0.0190    0.0000 C   0  0  2  0  0  0
    3.7320   -1.0190    0.0000 C   0  0
    3.7320    1.9810    0.0000 C   0  0
    2.8660   -1.5190    0.0000 C   0  0
    2.8660    0.4810    0.0000 C   0  0
    2.8660   -2.5190    0.0000 C   0  0
    3.7320   -3.0190    0.0000 C   0  0
    2.0000   -3.0190    0.0000 C   0  0
    2.0000    1.9810    0.0000 C   0  0
    3.7320   -4.0190    0.0000 C   0  0
    2.0000   -4.0190    0.0000 C   0  0
    2.8660   -4.5190    0.0000 C   0  0
    2.0000    2.9810    0.0000 C   0  0
  1 12  2  0
  2 14  1  0
  3 14  2  0
  4 19  1  0
  4 23  1  0
  5 19  2  0
  6  8  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 15  1  0
  8  9  1  0
  8 14  1  1
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 17  1  1
 15 16  1  6
 15 19  1  0
 16 18  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 21 24  1  0
 22 25  2  0
 23 27  1  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00584

> <Synonyms>
Enalapril

> <Origin>
Drug

> <PreferredName>
Enalapril

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O

> <MMDid>
35968

> <Molecular_Formula>
C20H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.199823

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    7.7730    3.4020    0.0000 S   0  0
    2.6340   -5.6860    0.0000 O   0  0
    4.3660   -5.6860    0.0000 O   0  0
    5.2320   -3.1860    0.0000 O   0  0
    6.1550    3.4020    0.0000 N   0  0
    4.3660   -1.6860    0.0000 N   0  0
    5.8760    5.1620    0.0000 C   0  0
    6.0330    6.1500    0.0000 C   0  0
    4.8890    5.3180    0.0000 C   0  0
    5.0450    6.3060    0.0000 C   0  0
    6.4640    4.3530    0.0000 C   0  0
    3.5000   -4.1860    0.0000 C   0  0
    4.5000   -4.1860    0.0000 C   0  0
    2.5000   -4.1860    0.0000 C   0  0
    3.5000   -3.1860    0.0000 C   0  0
    7.4640    4.3530    0.0000 C   0  0
    3.5000   -5.1860    0.0000 C   0  0
    6.9640    2.8140    0.0000 C   0  0
    5.0000   -5.0520    0.0000 C   0  0
    2.0000   -3.3200    0.0000 C   0  0
    4.3660   -2.6860    0.0000 C   0  0
    6.9640    1.8140    0.0000 C   0  0
    5.2320   -1.1860    0.0000 C   0  0
    6.0980    1.3140    0.0000 C   0  0
    6.0980    0.3140    0.0000 C   0  0
    5.2320   -0.1860    0.0000 C   0  0
    6.0980   -1.6860    0.0000 C   0  0
    6.9640   -0.1860    0.0000 C   0  0
    6.9640   -1.1860    0.0000 C   0  0
  1 16  1  0
  1 18  1  0
  2 17  1  0
  3 17  2  0
  4 21  2  0
  5 11  1  0
  5 18  2  0
  6 21  1  0
  6 23  1  0
  7  8  1  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  9 10  1  0
 11 16  2  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 12 17  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 18 22  1  0
 22 24  2  0
 23 26  2  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 25 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00587

> <Synonyms>
Cinalukast

> <Origin>
Drug

> <PreferredName>
Cinalukast

> <Canonical_Smiles>
CCC(CC)(CC(=O)Nc1cccc(\C=C\c2nc(cs2)C3CCC3)c1)C(=O)O

> <MMDid>
35969

> <Molecular_Formula>
C23H28N2O3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.182064

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
   10.0620    1.0650    0.0000 S   0  0
    5.0180    0.3480    0.0000 F   0  0
    5.6490   -3.4870    0.0000 F   0  0
   11.7850    1.2430    0.0000 F   0  0
    8.0320    1.8390    0.0000 O   0  0
    4.7950    1.0820    0.0000 O   0  0
    9.5580    2.3860    0.0000 O   0  0
    9.1930    3.1240    0.0000 O   0  0
    2.0000   -2.4700    0.0000 O   0  0
    7.3930    0.5820    0.0000 C   0  0  1  0  0  0
    7.3930   -0.4180    0.0000 C   0  0  2  0  0  0
    6.5270   -0.9180    0.0000 C   0  0  1  0  0  0
    5.6610   -0.4180    0.0000 C   0  0  1  0  0  0
    8.3390    0.8870    0.0000 C   0  0  1  0  0  0
    8.3390   -0.7220    0.0000 C   0  0
    6.5270    1.0820    0.0000 C   0  0
    8.9230    0.0820    0.0000 C   0  0  1  0  0  0
    5.6610    0.5820    0.0000 C   0  0  2  0  0  0
    4.7510   -0.9240    0.0000 C   0  0  1  0  0  0
    6.5430   -1.9590    0.0000 C   0  0
    7.3930    1.5820    0.0000 C   0  0
    5.6450   -2.4870    0.0000 C   0  0  1  0  0  0
    4.7430   -1.9660    0.0000 C   0  0
    9.9230    0.0820    0.0000 C   0  0
    9.1490    1.4740    0.0000 C   0  0
    4.4160    0.0180    0.0000 C   0  0
    3.8240   -0.3600    0.0000 C   0  0
    3.8080   -2.5160    0.0000 C   0  0
    2.8760   -0.8880    0.0000 C   0  0
    8.2420    2.8160    0.0000 C   0  0
    2.8680   -1.9730    0.0000 C   0  0
    7.5000    3.4870    0.0000 C   0  0
   10.8720    1.6520    0.0000 C   0  0
    6.5480    3.1800    0.0000 C   0  0
  1 25  1  0
  1 33  1  0
 13  2  1  6
 22  3  1  6
  4 33  1  0
 14  5  1  6
  5 30  1  0
 18  6  1  1
  7 25  2  0
  8 30  2  0
  9 31  2  0
 10 11  1  0
 10 14  1  0
 10 16  1  6
 10 21  1  1
 11 12  1  0
 11 15  1  1
 12 13  1  0
 12 20  1  6
 13 18  1  0
 13 19  1  0
 14 17  1  0
 14 25  1  1
 15 17  1  0
 16 18  1  0
 17 24  1  6
 19 23  1  0
 19 26  1  1
 19 27  1  6
 20 22  1  0
 22 23  1  0
 23 28  2  0
 27 29  2  0
 28 31  1  0
 29 31  1  0
 30 32  1  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00588

> <Synonyms>
Fluticasone Propionate

> <Origin>
Drug

> <PreferredName>
Fluticasone Propionate

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF

> <MMDid>
35970

> <Molecular_Formula>
C25H31F3O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.1844306

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
    5.4640    2.5850    0.0000 O   0  0
    7.2720    0.5780    0.0000 N   0  0
    4.6040    1.0820    0.0000 N   0  0
    8.4540   -3.5380    0.0000 N   0  0
    3.7320    2.5780    0.0000 N   0  0
    7.2560   -0.4630    0.0000 C   0  0  1  0  0  0
    6.3900   -0.9630    0.0000 C   0  0
    8.1220   -0.9630    0.0000 C   0  0
    5.4720    0.5850    0.0000 C   0  0  2  0  0  0
    6.3740    1.1060    0.0000 C   0  0
    8.1220   -1.9630    0.0000 C   0  0
    6.3900   -1.9630    0.0000 C   0  0
    7.2560   -2.4630    0.0000 C   0  0
    5.4800   -0.4560    0.0000 C   0  0
    7.2720   -3.5050    0.0000 C   0  0
    8.1440    1.0680    0.0000 C   0  0
    8.8590   -2.6300    0.0000 C   0  0
    5.4800   -2.4700    0.0000 C   0  0
    6.3740   -4.0330    0.0000 C   0  0
    5.4720   -3.5120    0.0000 C   0  0
    4.6000    2.0820    0.0000 C   0  0
    2.8680    2.0750    0.0000 C   0  0
    3.7280    3.5780    0.0000 C   0  0
    2.0000    2.5720    0.0000 C   0  0
    2.8600    4.0750    0.0000 C   0  0
  1 21  2  0
  2  6  1  0
  2 10  1  0
  2 16  1  0
  9  3  1  6
  3 21  1  0
  4 15  1  0
  4 17  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6  7  1  0
  6  8  1  6
  7 12  1  0
  7 14  2  0
  8 11  1  0
  9 10  1  0
  9 14  1  0
 11 13  1  0
 11 17  2  0
 12 13  2  0
 12 18  1  0
 13 15  1  0
 15 19  2  0
 18 20  2  0
 19 20  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00589

> <Synonyms>
Lisuride

> <Origin>
Drug

> <PreferredName>
Lisuride

> <Canonical_Smiles>
CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34

> <MMDid>
35971

> <Molecular_Formula>
C20H26N4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.210661

$$$$

  SciTegic01210910592D

 32 36  0  0  1  0            999 V2000
    5.9500    1.6550    0.0000 F   0  0
    2.9440   -0.8090    0.0000 F   0  0
    9.0590   -1.0580    0.0000 O   0  0
    8.4070   -2.5190    0.0000 O   0  0
    6.4740    2.2160    0.0000 O   0  0
    8.7830    0.6300    0.0000 O   0  0
   10.6090   -0.1850    0.0000 O   0  0
    2.0000    2.8600    0.0000 O   0  0
    7.3400   -0.2840    0.0000 C   0  0  1  0  0  0
    6.4740   -0.7840    0.0000 C   0  0  2  0  0  0
    5.6080   -0.2840    0.0000 C   0  0  1  0  0  0
    8.0770   -0.9520    0.0000 C   0  0  1  0  0  0
    5.6080    0.7160    0.0000 C   0  0  1  0  0  0
    7.6720   -1.8590    0.0000 C   0  0  1  0  0  0
    6.6830   -1.7560    0.0000 C   0  0
    7.3400    0.7160    0.0000 C   0  0
    6.4740    1.2160    0.0000 C   0  0  2  0  0  0
    4.7140    1.2500    0.0000 C   0  0  1  0  0  0
    4.7140   -0.8190    0.0000 C   0  0
    8.2060    0.2160    0.0000 C   0  0
    3.8080   -0.3050    0.0000 C   0  0  1  0  0  0
    8.8860   -0.3640    0.0000 C   0  0
    9.2630   -2.0250    0.0000 C   0  0
    3.8080    0.7360    0.0000 C   0  0
    5.3630    2.0110    0.0000 C   0  0
    4.7390    2.3350    0.0000 C   0  0
    9.8000   -0.7720    0.0000 C   0  0
    9.7620   -2.8920    0.0000 C   0  0
   10.2420   -1.8180    0.0000 C   0  0
    2.8640    1.2720    0.0000 C   0  0
    3.8080    2.8920    0.0000 C   0  0
    2.8640    2.3560    0.0000 C   0  0
 13  1  1  6
 21  2  1  6
 12  3  1  6
  3 23  1  0
 14  4  1  6
  4 23  1  0
 17  5  1  1
  6 22  2  0
  7 27  1  0
  8 32  2  0
  9 10  1  0
  9 12  1  0
  9 16  1  6
  9 20  1  1
 10 11  1  0
 10 15  1  1
 11 13  1  0
 11 19  1  6
 12 14  1  0
 12 22  1  1
 13 17  1  0
 13 18  1  0
 14 15  1  0
 16 17  1  0
 18 24  1  0
 18 25  1  1
 18 26  1  6
 19 21  1  0
 21 24  1  0
 22 27  1  0
 23 28  1  0
 23 29  1  0
 24 30  2  0
 26 31  2  0
 30 32  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00591

> <Synonyms>
Fluocinolone Acetonide

> <Origin>
Drug

> <PreferredName>
Fluocinolone Acetonide

> <Canonical_Smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
35972

> <Molecular_Formula>
C24H30F2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.2010464

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    7.7330   -0.0950    0.0000 Cl  0  0
    3.4030   -0.5950    0.0000 O   0  0
    6.0010   -2.0950    0.0000 N   0  0
    6.0010   -0.0950    0.0000 N   0  0
    4.2690   -2.0950    0.0000 N   0  0
    4.2690    0.9050    0.0000 N   0  0
    7.7330   -2.0950    0.0000 N   0  0
    3.4030    2.4050    0.0000 N   0  0
    2.5370    0.9050    0.0000 N   0  0
    5.1350   -0.5950    0.0000 C   0  0
    5.1350   -1.5950    0.0000 C   0  0
    6.8670   -1.5950    0.0000 C   0  0
    6.8670   -0.5950    0.0000 C   0  0
    4.2690   -0.0950    0.0000 C   0  0
    3.4030    1.4050    0.0000 C   0  0
  1 13  1  0
  2 14  2  0
  3 11  1  0
  3 12  2  0
  4 10  1  0
  4 13  2  0
  5 11  1  0
  6 14  1  0
  6 15  2  0
  7 12  1  0
  8 15  1  0
  9 15  1  0
 10 11  2  0
 10 14  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00594

> <Synonyms>
Amiloride

> <Origin>
Drug

> <PreferredName>
Amiloride

> <Canonical_Smiles>
NC(=NC(=O)c1nc(Cl)c(N)nc1N)N

> <MMDid>
35973

> <Molecular_Formula>
C6H8ClN7O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.04788571

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    6.9340    1.9250    0.0000 O   0  0
    6.0680   -1.5750    0.0000 O   0  0
    9.1840    1.8310    0.0000 O   0  0
    6.9340   -2.0750    0.0000 O   0  0
    8.6820   -2.1100    0.0000 O   0  0
    4.6840   -1.9820    0.0000 O   0  0
    3.4040    0.9490    0.0000 O   0  0
   10.5190   -2.1530    0.0000 O   0  0
    3.4080   -2.1000    0.0000 O   0  0
    5.1850    1.9590    0.0000 N   0  0
    2.5360   -0.6030    0.0000 N   0  0
    6.0680    0.4250    0.0000 C   0  0  2  0  0  0
    7.8000    0.4250    0.0000 C   0  0  2  0  0  0
    6.9340    0.9250    0.0000 C   0  0  2  0  0  0
    6.0680   -0.5750    0.0000 C   0  0  1  0  0  0
    5.1740    0.9590    0.0000 C   0  0  1  0  0  0
    8.6940    0.9590    0.0000 C   0  0  1  0  0  0
    7.8000   -0.5750    0.0000 C   0  0
    6.9340   -1.0750    0.0000 C   0  0
    5.1740   -1.1100    0.0000 C   0  0
    9.6000    0.4460    0.0000 C   0  0
    4.2680    0.4460    0.0000 C   0  0
    8.6940   -1.1100    0.0000 C   0  0
    8.1840    1.8200    0.0000 C   0  0
    9.6000   -0.5960    0.0000 C   0  0
    4.2680   -0.5960    0.0000 C   0  0
   10.5310    1.0020    0.0000 C   0  0
    4.3250    2.4690    0.0000 C   0  0
    6.0570    2.4490    0.0000 C   0  0
   10.5310   -1.1530    0.0000 C   0  0
    3.4040   -1.1000    0.0000 C   0  0
   11.4750    0.4670    0.0000 C   0  0
   11.4750   -0.6180    0.0000 C   0  0
 14  1  1  1
 15  2  1  1
 17  3  1  6
  4 19  2  0
  5 23  1  0
  6 20  2  0
  7 22  2  0
  8 30  1  0
  9 31  1  0
 16 10  1  1
 10 28  1  0
 10 29  1  0
 11 31  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  6
 13 14  1  0
 13 17  1  0
 13 18  1  6
 15 19  1  0
 15 20  1  6
 16 22  1  0
 17 21  1  0
 17 24  1  1
 18 19  1  0
 18 23  2  0
 20 26  1  0
 21 25  2  0
 21 27  1  0
 22 26  1  0
 23 25  1  0
 25 30  1  0
 26 31  2  0
 27 32  2  0
 30 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00595

> <Synonyms>
Oxytetracycline

> <Origin>
Drug

> <PreferredName>
Oxytetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(\N)/O)\C1=O

> <MMDid>
35974

> <Molecular_Formula>
C22H24N2O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.148183

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
   10.8720    1.6520    0.0000 Cl  0  0
    5.0180    0.3480    0.0000 F   0  0
    5.6490   -3.4870    0.0000 F   0  0
    8.0320    1.8390    0.0000 O   0  0
    4.7950    1.0820    0.0000 O   0  0
    9.5580    2.3860    0.0000 O   0  0
    9.1930    3.1240    0.0000 O   0  0
    2.0000   -2.4700    0.0000 O   0  0
    7.3930    0.5820    0.0000 C   0  0
    7.3930   -0.4180    0.0000 C   0  0
    6.5270   -0.9180    0.0000 C   0  0
    5.6610   -0.4180    0.0000 C   0  0  1  0  0  0
    8.3390    0.8870    0.0000 C   0  0  1  0  0  0
    8.3390   -0.7220    0.0000 C   0  0
    6.5270    1.0820    0.0000 C   0  0
    8.9230    0.0820    0.0000 C   0  0  2  0  0  0
    5.6610    0.5820    0.0000 C   0  0
    4.7510   -0.9240    0.0000 C   0  0
    6.5430   -1.9590    0.0000 C   0  0
    7.3930    1.5820    0.0000 C   0  0
    5.6450   -2.4870    0.0000 C   0  0  1  0  0  0
    4.7430   -1.9660    0.0000 C   0  0
    9.1490    1.4740    0.0000 C   0  0
    9.9230    0.0820    0.0000 C   0  0
    4.4160    0.0180    0.0000 C   0  0
    3.8240   -0.3600    0.0000 C   0  0
    3.8080   -2.5160    0.0000 C   0  0
   10.0620    1.0650    0.0000 C   0  0
    2.8760   -0.8880    0.0000 C   0  0
    8.2420    2.8160    0.0000 C   0  0
    2.8680   -1.9730    0.0000 C   0  0
    7.5000    3.4870    0.0000 C   0  0
    6.5480    3.1800    0.0000 C   0  0
  1 28  1  0
 12  2  1  6
 21  3  1  6
 13  4  1  6
  4 30  1  0
  5 17  1  0
  6 23  2  0
  7 30  2  0
  8 31  2  0
  9 10  1  0
  9 13  1  0
  9 15  1  0
  9 20  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 19  1  0
 12 17  1  1
 12 18  1  0
 13 16  1  0
 13 23  1  1
 14 16  1  0
 15 17  1  0
 16 24  1  1
 18 22  1  0
 18 25  1  0
 18 26  1  0
 19 21  1  0
 21 22  1  0
 22 27  2  0
 23 28  1  0
 26 29  2  0
 27 31  1  0
 29 31  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00596

> <Synonyms>
Halobetasol Propionate

> <Origin>
Drug

> <PreferredName>
Halobetasol Propionate

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C)C(=O)CCl

> <MMDid>
35975

> <Molecular_Formula>
C25H31ClF2O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.18280911

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    9.7690   -2.3350    0.0000 S   0  0
    2.0000    1.2450    0.0000 F   0  0
    7.1440    3.1570    0.0000 O   0  0
    7.5010    1.4630    0.0000 O   0  0
   10.4370   -1.5900    0.0000 O   0  0
    5.5440    1.0500    0.0000 C   0  0
    4.5980    0.7450    0.0000 C   0  0
    6.1280    0.2450    0.0000 C   0  0
    5.5440   -0.5590    0.0000 C   0  0
    4.5980   -0.2550    0.0000 C   0  0
    5.8550    2.0010    0.0000 C   0  0
    5.8550   -1.5100    0.0000 C   0  0
    3.7320    1.2450    0.0000 C   0  0
    3.7320   -0.7550    0.0000 C   0  0
    7.1280    0.2450    0.0000 C   0  0
    6.8340   -1.7160    0.0000 C   0  0
    2.8660    0.7450    0.0000 C   0  0
    2.8660   -0.2550    0.0000 C   0  0
    6.8340    2.2070    0.0000 C   0  0
    7.5010   -0.9720    0.0000 C   0  0
    7.1440   -2.6670    0.0000 C   0  0
    8.7900   -2.1280    0.0000 C   0  0
    8.4800   -1.1780    0.0000 C   0  0
    8.1230   -2.8730    0.0000 C   0  0
   10.0800   -3.2850    0.0000 C   0  0
  1  5  2  0
  1 22  1  0
  1 25  1  0
  2 17  1  0
  3 19  1  0
  4 19  2  0
  6  7  1  0
  6  8  2  0
  6 11  1  0
  7 10  2  0
  7 13  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
  9 12  2  0
 10 14  1  0
 11 19  1  0
 12 16  1  0
 13 17  2  0
 14 18  2  0
 16 20  2  0
 16 21  1  0
 17 18  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00605

> <Synonyms>
Sulindac

> <Origin>
Drug

> <PreferredName>
Sulindac

> <Canonical_Smiles>
CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc3ccc(cc3)S(=O)C

> <MMDid>
35976

> <Molecular_Formula>
C20H17FO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.0882442

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    9.2660   -0.5210    0.0000 O   0  0
    4.5030   -0.2090    0.0000 O   0  0
    7.6790   -1.3300    0.0000 O   0  0
    2.0000    0.7390    0.0000 O   0  5
    2.5350   -0.9080    0.0000 O   0  0
    7.9580    0.4300    0.0000 N   0  0
    7.0060    0.7390    0.0000 N   0  0
    2.7430    0.0700    0.0000 N   0  3
    8.7660    1.0180    0.0000 C   0  0
    9.5760    0.4300    0.0000 C   0  0
    8.2660   -0.5210    0.0000 C   0  0
    5.3120    0.3790    0.0000 C   0  0
    6.2630    0.0700    0.0000 C   0  0
    5.0030    1.3300    0.0000 C   0  0
    3.6940    0.3790    0.0000 C   0  0
    4.0030    1.3300    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 15  1  0
  3 11  2  0
  4  8  1  0
  5  8  2  0
  6  7  1  0
  6  9  1  0
  6 11  1  0
  7 13  2  0
  8 15  1  0
  9 10  1  0
 12 13  1  0
 12 14  2  0
 14 16  1  0
 15 16  2  0
M  CHG  2   4  -1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00614

> <Synonyms>
Furazolidone

> <Origin>
Drug

> <PreferredName>
Furazolidone

> <Canonical_Smiles>
[O-][N+](=O)c1oc(C=NN2CCOC2=O)cc1

> <MMDid>
35977

> <Molecular_Formula>
C8H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.038572

$$$$

  SciTegic01210910592D

 61 66  0  0  1  0            999 V2000
   13.7460   -3.2730    0.0000 O   0  0
   14.3560   -1.4700    0.0000 O   0  0
    9.5520   -0.6780    0.0000 O   0  0
   14.4690   -0.0600    0.0000 O   0  0
    9.3450   -1.3440    0.0000 O   0  0
   10.6230   -1.6980    0.0000 O   0  0
   10.2620    4.2680    0.0000 O   0  0
   11.3060    2.6690    0.0000 O   0  0
    7.1300    0.3860    0.0000 O   0  0
   10.5430    2.7670    0.0000 O   0  0
   13.3110   -4.9500    0.0000 O   0  0
    4.5000    2.9020    0.0000 N   0  0
    7.0840    3.7070    0.0000 N   0  0
    7.0840    2.0980    0.0000 N   0  0
    9.7990    4.3320    0.0000 N   0  0
    6.5000    2.9020    0.0000 C   0  0
    6.0000    3.7680    0.0000 C   0  0
    6.0000    2.0360    0.0000 C   0  0
    5.0000    3.7680    0.0000 C   0  0
    5.0000    2.0360    0.0000 C   0  0
    8.0300    3.4020    0.0000 C   0  0
    8.0300    2.4020    0.0000 C   0  0
    3.5000    2.9020    0.0000 C   0  0
   12.5980   -2.0380    0.0000 C   0  0  2  0  0  0
   13.3590   -1.3900    0.0000 C   0  0  1  0  0  0
    8.8960    1.9020    0.0000 C   0  0
   12.7790   -3.0220    0.0000 C   0  0  1  0  0  0
   12.7100   -0.6280    0.0000 C   0  0  1  0  0  0
    3.0000    3.7680    0.0000 C   0  0
   11.7950   -3.2030    0.0000 C   0  0  1  0  0  0
    8.8960    3.9020    0.0000 C   0  0
    9.7620    2.4020    0.0000 C   0  0
   13.4720    0.0200    0.0000 C   0  0  2  0  0  0
    8.8800    0.8610    0.0000 C   0  0
    9.7620    3.4020    0.0000 C   0  0
   11.7740   -1.4710    0.0000 C   0  0
   10.9720   -2.6350    0.0000 C   0  0  2  0  0  0
    9.7780    0.3330    0.0000 C   0  0
   13.2910    1.0030    0.0000 C   0  0  1  0  0  0
   12.2810    0.2750    0.0000 C   0  0
    8.5210   -0.7770    0.0000 C   0  0  2  0  0  0
   10.6720    1.8950    0.0000 C   0  0
    8.1070    0.1720    0.0000 C   0  0
    3.5000    4.6340    0.0000 C   0  0
    2.0000    3.7680    0.0000 C   0  0
   10.6800    0.8540    0.0000 C   0  0
   11.1580   -3.9740    0.0000 C   0  0
   10.0690   -3.0640    0.0000 C   0  0
   13.5420    1.9710    0.0000 C   0  0
   12.3490    1.3380    0.0000 C   0  0
    7.5250   -0.6970    0.0000 C   0  0
   11.1830   -0.0100    0.0000 C   0  0
    9.2450   -2.4970    0.0000 C   0  0
   10.6220    3.7640    0.0000 C   0  0
   14.0120   -4.2370    0.0000 C   0  0
   11.9190    2.2420    0.0000 C   0  0
   11.6060    3.9450    0.0000 C   0  0
    9.6860   -2.0470    0.0000 C   0  0
   12.2540    3.1840    0.0000 C   0  0
   14.9800   -4.4890    0.0000 C   0  0
   11.9410    4.8870    0.0000 C   0  0
 27  1  1  6
  1 55  1  0
 25  2  1  1
  3 38  1  0
  3 41  1  0
 33  4  1  6
 41  5  1  6
  5 53  1  0
 37  6  1  6
  6 58  1  0
  7 35  2  0
  8 42  1  0
  9 43  2  0
 10 54  2  0
 11 55  2  0
 12 19  1  0
 12 20  1  0
 12 23  1  0
 13 16  1  0
 13 21  1  0
 14 16  1  0
 14 22  2  0
 15 31  1  0
 15 54  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 21 22  1  0
 21 31  2  0
 22 26  1  0
 23 29  1  0
 24 25  1  0
 24 27  1  0
 24 36  1  6
 25 28  1  0
 26 32  2  0
 26 34  1  0
 27 30  1  0
 28 33  1  0
 28 40  1  6
 29 44  1  0
 29 45  1  0
 30 37  1  0
 30 47  1  6
 31 35  1  0
 32 35  1  0
 32 42  1  0
 33 39  1  0
 34 38  2  0
 34 43  1  0
 37 48  1  0
 38 46  1  0
 39 49  1  6
 39 50  1  0
 41 43  1  0
 41 51  1  1
 42 46  2  0
 46 52  1  0
 48 53  2  0
 50 56  2  0
 54 57  1  0
 55 60  1  0
 56 59  1  0
 57 59  2  0
 57 61  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00615

> <Synonyms>
Rifabutin

> <Origin>
Drug

> <PreferredName>
Rifabutin

> <Canonical_Smiles>
CO[C@H]1\C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)NC(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

> <MMDid>
35978

> <Molecular_Formula>
C46H62N4O11

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
846.441511

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
    5.6060   -0.8400    0.0000 O   0  0
    7.6690    2.3080    0.0000 O   0  0
    8.5350    0.8080    0.0000 O   0  0
    7.6690   -0.6920    0.0000 O   0  0
    2.1290   -4.7010    0.0000 O   0  0
    3.8230   -5.0610    0.0000 O   0  0
    8.5350    4.8080    0.0000 O   0  0
    3.9120   -0.4800    0.0000 N   0  0
    5.0710    0.8080    0.0000 C   0  0
    5.5710    1.6740    0.0000 C   0  0
    4.0920    1.0160    0.0000 C   0  0
    5.9370    0.3080    0.0000 C   0  0
    4.9010    2.4170    0.0000 C   0  0
    3.9880    2.0100    0.0000 C   0  0
    4.8630   -0.1700    0.0000 C   0  0
    6.8030    0.8080    0.0000 C   0  0  1  0  0  0
    3.7040   -1.4580    0.0000 C   0  0
    4.4470   -2.1270    0.0000 C   0  0
    2.7530   -1.7670    0.0000 C   0  0
    3.2880   -3.4140    0.0000 C   0  0
    4.2390   -3.1050    0.0000 C   0  0
    2.5450   -2.7450    0.0000 C   0  0
    6.8030    1.8080    0.0000 C   0  0
    7.6690    0.3080    0.0000 C   0  0
    3.0800   -4.3920    0.0000 C   0  0
    7.6690    3.3080    0.0000 C   0  0
    9.4010    0.3080    0.0000 C   0  0
   11.1330    0.3080    0.0000 C   0  0
   11.1330   -0.6920    0.0000 C   0  0
   10.2670    0.8080    0.0000 C   0  0
   12.0790    0.6120    0.0000 C   0  0
   12.0790   -0.9970    0.0000 C   0  0
   12.6630   -0.1920    0.0000 C   0  0
    8.5350    3.8080    0.0000 C   0  0
    9.4010   -0.6920    0.0000 C   0  0
   10.2670   -1.1920    0.0000 C   0  0
    9.4010    5.3080    0.0000 C   0  0
  1 15  2  0
  2 23  1  0
  2 26  1  0
  3 24  1  0
  3 27  1  0
  4 24  2  0
  5 25  1  0
  6 25  2  0
  7 34  1  0
  7 37  1  0
  8 15  1  0
  8 17  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 15  1  0
 10 13  1  0
 11 14  1  0
 16 12  1  1
 13 14  1  0
 16 23  1  0
 16 24  1  0
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 22  1  0
 20 21  1  0
 20 22  1  0
 20 25  1  0
 26 34  1  0
 27 30  1  0
 27 35  2  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 29 32  1  0
 29 36  2  0
 31 33  1  0
 32 33  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00616

> <Synonyms>
Candoxatril

> <Origin>
Drug

> <PreferredName>
Candoxatril

> <Canonical_Smiles>
COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)Oc3ccc4CCCc4c3

> <MMDid>
35979

> <Molecular_Formula>
C29H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.288304

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   10.5190   -2.0020    0.0000 Cl  0  0
    6.0680    1.5750    0.0000 O   0  0
    8.6820   -1.9590    0.0000 O   0  0
    6.9340    2.0750    0.0000 O   0  0
    4.6840    1.9820    0.0000 O   0  0
    8.6820    2.1100    0.0000 O   0  0
    3.4040   -0.9490    0.0000 O   0  0
    2.5360    0.6030    0.0000 O   0  0
   10.5190    2.1530    0.0000 O   0  0
    5.1850   -1.9590    0.0000 N   0  0
    3.4080    2.1000    0.0000 N   0  0
    6.0680   -0.4250    0.0000 C   0  0  1  0  0  0
    6.0680    0.5750    0.0000 C   0  0  1  0  0  0
    6.9340   -0.9250    0.0000 C   0  0
    7.8000   -0.4250    0.0000 C   0  0  1  0  0  0
    5.1740   -0.9590    0.0000 C   0  0  1  0  0  0
    7.8000    0.5750    0.0000 C   0  0
    6.9340    1.0750    0.0000 C   0  0
    8.6940   -0.9590    0.0000 C   0  0  1  0  0  0
    5.1740    1.1100    0.0000 C   0  0
    4.2680   -0.4460    0.0000 C   0  0
    9.6000   -0.4460    0.0000 C   0  0
    4.2680    0.5960    0.0000 C   0  0
    8.6940    1.1100    0.0000 C   0  0
    9.6000    0.5960    0.0000 C   0  0
    4.3250   -2.4690    0.0000 C   0  0
    6.0570   -2.4490    0.0000 C   0  0
   10.5310   -1.0020    0.0000 C   0  0
    3.4040    1.1000    0.0000 C   0  0
   10.5310    1.1530    0.0000 C   0  0
   11.4750   -0.4670    0.0000 C   0  0
   11.4750    0.6180    0.0000 C   0  0
  1 28  1  0
 13  2  1  6
 19  3  1  1
  4 18  2  0
  5 20  2  0
  6 24  1  0
  7 21  2  0
  8 29  1  0
  9 30  1  0
 16 10  1  6
 10 26  1  0
 10 27  1  0
 11 29  1  0
 12 13  1  0
 12 14  1  1
 12 16  1  0
 13 18  1  0
 13 20  1  1
 14 15  1  0
 15 17  1  1
 15 19  1  0
 16 21  1  0
 17 18  1  0
 17 24  2  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
 22 25  2  0
 22 28  1  0
 23 29  2  0
 24 25  1  0
 25 30  1  0
 28 31  2  0
 30 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00618

> <Synonyms>
Demeclocycline

> <Origin>
Drug

> <PreferredName>
Demeclocycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(/N)\O)\C1=O)O

> <MMDid>
35980

> <Molecular_Formula>
C21H21ClN2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09864571

$$$$

  SciTegic01210910592D

 37 41  0  0  0  0            999 V2000
    7.1960   -0.5000    0.0000 O   0  0
    2.8660   -3.0000    0.0000 N   0  0
    2.8660   -5.0000    0.0000 N   0  0
    6.3300    1.0000    0.0000 N   0  0
    8.0620    4.0000    0.0000 N   0  0
    6.3300    4.0000    0.0000 N   0  0
    7.1960    5.5000    0.0000 N   0  0
    3.7320    2.5000    0.0000 N   0  0
    2.0000   -3.5000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    2.0000   -4.5000    0.0000 C   0  0
    3.7320   -4.5000    0.0000 C   0  0
    2.8660   -2.0000    0.0000 C   0  0
    2.8660   -6.0000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    4.5980   -2.0000    0.0000 C   0  0
    3.7320   -0.5000    0.0000 C   0  0
    5.4640   -1.5000    0.0000 C   0  0
    4.5980    0.0000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    6.3300    0.0000    0.0000 C   0  0
    7.1960    1.5000    0.0000 C   0  0
    8.0620    3.0000    0.0000 C   0  0
    7.1960    2.5000    0.0000 C   0  0
    8.9280    2.5000    0.0000 C   0  0
    8.0620    1.0000    0.0000 C   0  0
    8.9280    1.5000    0.0000 C   0  0
    9.7940    3.0000    0.0000 C   0  0
    7.1960    4.5000    0.0000 C   0  0
    5.4640    4.5000    0.0000 C   0  0
    4.5980    4.0000    0.0000 C   0  0
    5.4640    5.5000    0.0000 C   0  0
    6.3300    6.0000    0.0000 C   0  0
    3.7320    4.5000    0.0000 C   0  0
    4.5980    3.0000    0.0000 C   0  0
    2.8660    4.0000    0.0000 C   0  0
    2.8660    3.0000    0.0000 C   0  0
  1 21  2  0
  2  9  1  0
  2 10  1  0
  2 13  1  0
  3 11  1  0
  3 12  1  0
  3 14  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 29  1  0
  6 29  1  0
  6 30  2  0
  7 29  2  0
  7 33  1  0
  8 35  2  0
  8 37  1  0
  9 11  1  0
 10 12  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 20 21  1  0
 22 24  1  0
 22 26  2  0
 23 24  2  0
 23 25  1  0
 25 27  2  0
 25 28  1  0
 26 27  1  0
 30 31  1  0
 30 32  1  0
 31 34  2  0
 31 35  1  0
 32 33  2  0
 34 36  1  0
 36 37  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00619
DB03261

> <Synonyms>
Imatinib
Sti-571

> <Origin>
Drug
Drug

> <PreferredName>
Imatinib

> <Canonical_Smiles>
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1

> <MMDid>
35981

> <Molecular_Formula>
C29H31N7O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.259008

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    5.0180   -0.2290    0.0000 F   0  0
    8.0320    1.2610    0.0000 O   0  0
    4.7950    0.5050    0.0000 O   0  0
    9.9230   -0.4950    0.0000 O   0  0
   10.0620    0.4870    0.0000 O   0  0
    9.8570    2.4770    0.0000 O   0  0
    2.0000   -3.0480    0.0000 O   0  0
    7.3930    0.0050    0.0000 C   0  0  1  0  0  0
    7.3930   -0.9950    0.0000 C   0  0  2  0  0  0
    6.5270   -1.4950    0.0000 C   0  0  1  0  0  0
    5.6610   -0.9950    0.0000 C   0  0  1  0  0  0
    8.3390    0.3090    0.0000 C   0  0  1  0  0  0
    6.5270    0.5050    0.0000 C   0  0
    8.3390   -1.3000    0.0000 C   0  0
    5.6610    0.0050    0.0000 C   0  0  2  0  0  0
    8.9230   -0.4950    0.0000 C   0  0  1  0  0  0
    4.7510   -1.5020    0.0000 C   0  0  1  0  0  0
    6.5430   -2.5370    0.0000 C   0  0
    7.3930    1.0050    0.0000 C   0  0
    5.6450   -3.0650    0.0000 C   0  0
    4.7430   -2.5440    0.0000 C   0  0
    9.1490    0.8960    0.0000 C   0  0
    4.4160   -0.5600    0.0000 C   0  0
    3.8240   -0.9380    0.0000 C   0  0
    3.8080   -3.0940    0.0000 C   0  0
    9.0460    1.8900    0.0000 C   0  0
    2.8760   -1.4660    0.0000 C   0  0
    2.8680   -2.5510    0.0000 C   0  0
 11  1  1  6
 12  2  1  6
 15  3  1  1
 16  4  1  6
  5 22  2  0
  6 26  1  0
  7 28  2  0
  8  9  1  0
  8 12  1  0
  8 13  1  6
  8 19  1  1
  9 10  1  0
  9 14  1  1
 10 11  1  0
 10 18  1  6
 11 15  1  0
 11 17  1  0
 12 16  1  0
 12 22  1  1
 13 15  1  0
 14 16  1  0
 17 21  1  0
 17 23  1  1
 17 24  1  6
 18 20  1  0
 20 21  1  0
 21 25  2  0
 22 26  1  0
 24 27  2  0
 25 28  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00620

> <Synonyms>
Triamcinolone

> <Origin>
Drug

> <PreferredName>
Triamcinolone

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO

> <MMDid>
35982

> <Molecular_Formula>
C21H27FO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1791682

$$$$

  SciTegic01210910592D

100103  0  0  1  0            999 V2000
   21.6340    2.9990    0.0000 S   0  0
   14.2190   -0.1050    0.0000 O   0  0
   13.1510   -2.8840    0.0000 O   0  0
   10.1790   -5.0430    0.0000 O   0  0
   17.2800   -2.0100    0.0000 O   0  0
    6.5350   -4.5830    0.0000 O   0  0
   19.3010    0.9760    0.0000 O   0  0
   20.0450    1.6450    0.0000 O   0  0
    4.1930   -1.7520    0.0000 O   0  0
   18.8860    2.9320    0.0000 O   0  0
   10.7750    4.4290    0.0000 O   0  0
   17.1910    2.5720    0.0000 O   0  0
    4.4240    1.9140    0.0000 O   0  0
    7.1020    4.4290    0.0000 O   0  0
    7.8450    4.9570    0.0000 O   0  0
    4.4230    4.5310    0.0000 O   0  0
    4.6040    2.8080    0.0000 O   0  0
   13.6840   -1.7520    0.0000 N   0  0
   16.1210   -0.7230    0.0000 N   0  0
    8.9380   -4.2000    0.0000 N   0  0
   11.6690   -3.1180    0.0000 N   0  0
   18.7660   -0.6720    0.0000 N   0  0
   21.2040    0.3570    0.0000 N   0  0
    6.2080   -3.1180    0.0000 N   0  0
   23.2170    2.6630    0.0000 N   0  0
   11.2830    3.0170    0.0000 N   0  0
   22.0130    5.0530    0.0000 N   0  0
    4.9570   -0.4610    0.0000 N   0  0
   13.8230   -5.5010    0.0000 N   0  0
    8.4380    3.7480    0.0000 N   0  0
    5.8650    2.3330    0.0000 N   0  0
    2.3880    0.0510    0.0000 N   0  0
    2.7570   -1.5240    0.0000 N   0  0
    8.8930    6.3360    0.0000 N   0  0
   15.3780   -1.3920    0.0000 C   0  0  1  0  0  0
   15.5860   -2.3700    0.0000 C   0  0
   12.7320   -1.4430    0.0000 C   0  0  1  0  0  0
    7.9460   -4.0740    0.0000 C   0  0  1  0  0  0
    7.6980   -5.0430    0.0000 C   0  0
   12.9200   -0.4610    0.0000 C   0  0
   10.8600   -3.7060    0.0000 C   0  0  2  0  0  0
   16.5370   -2.6790    0.0000 C   0  0
   14.4270   -1.0830    0.0000 C   0  0
   17.8150   -0.3630    0.0000 C   0  0  1  0  0  0
   12.8570    0.5370    0.0000 C   0  0
   14.8430   -3.0390    0.0000 C   0  0
   12.3070   -2.3480    0.0000 C   0  0
   11.3420   -4.5830    0.0000 C   0  0
   20.4600   -0.3120    0.0000 C   0  0  1  0  0  0
    8.4120   -5.7430    0.0000 C   0  0
    9.9300   -4.0740    0.0000 C   0  0
   17.0720   -1.0320    0.0000 C   0  0
   20.6680   -1.2900    0.0000 C   0  0
   12.5480    1.4880    0.0000 C   0  0
    7.0160   -3.7060    0.0000 C   0  0
    6.7340   -5.3120    0.0000 C   0  0
   21.6190   -1.5990    0.0000 C   0  0
   17.6070    0.6150    0.0000 C   0  0
   12.3420   -4.6040    0.0000 C   0  0
   19.5090   -0.0030    0.0000 C   0  0
   16.7450   -3.6570    0.0000 C   0  0
   23.7070    4.6930    0.0000 C   0  0
   22.7560    4.3840    0.0000 C   0  0  1  0  0  0
   21.7390    2.0050    0.0000 C   0  0
    5.5700   -2.3480    0.0000 C   0  0  2  0  0  0
   12.0120    2.3330    0.0000 C   0  0
    8.1630   -6.7110    0.0000 C   0  0
   22.5480    3.4060    0.0000 C   0  0
   20.9960    1.3360    0.0000 C   0  0
   22.7170    1.7970    0.0000 C   0  0
   18.3500    1.2840    0.0000 C   0  0
   23.9150    5.6710    0.0000 C   0  0
   12.8240   -5.4800    0.0000 C   0  0
    4.7260   -2.8840    0.0000 C   0  0
   22.3620   -0.9300    0.0000 C   0  0
   21.8270   -2.5770    0.0000 C   0  0
   24.4500    4.0240    0.0000 C   0  0
    5.1440   -1.4430    0.0000 C   0  0
    5.0200    0.5370    0.0000 C   0  0  1  0  0  0
   24.8660    5.9800    0.0000 C   0  0
    4.7680   -3.8830    0.0000 C   0  0
    9.4380    3.7480    0.0000 C   0  0  2  0  0  0
   10.4070    3.4990    0.0000 C   0  0
   18.1420    2.2630    0.0000 C   0  0
    4.0370    0.7250    0.0000 C   0  0
    5.3290    1.4880    0.0000 C   0  0
    6.5940    3.0170    0.0000 C   0  0  1  0  0  0
    9.5640    4.7400    0.0000 C   0  0
    5.6540   -4.3460    0.0000 C   0  0
    3.9230   -4.4190    0.0000 C   0  0
    7.4700    3.4990    0.0000 C   0  0
    3.3840   -0.0320    0.0000 C   0  0
    6.0060    3.8260    0.0000 C   0  0
    5.6960   -5.3450    0.0000 C   0  0
    3.9650   -5.4180    0.0000 C   0  0
    8.7670    5.3440    0.0000 C   0  0
    4.8510   -5.8810    0.0000 C   0  0
    3.6120   -1.0060    0.0000 C   0  0
    5.0110    3.7220    0.0000 C   0  0
    2.0000   -0.8710    0.0000 C   0  0
  1 64  1  0
  1 68  1  0
  2 43  2  0
  3 47  2  0
  4 51  2  0
  5 52  2  0
  6 55  2  0
  7 60  2  0
  8 69  2  0
  9 78  2  0
 10 84  1  0
 11 83  2  0
 12 84  2  0
 13 86  2  0
 14 91  2  0
 15 96  2  0
 16 99  1  0
 17 99  2  0
 37 18  1  6
 18 43  1  0
 35 19  1  1
 19 52  1  0
 20 38  1  0
 20 51  1  0
 21 41  1  0
 21 47  1  0
 22 44  1  0
 22 60  1  0
 49 23  1  1
 23 69  1  0
 24 55  1  0
 24 65  1  0
 25 68  2  0
 25 70  1  0
 26 66  1  0
 26 83  1  0
 63 27  1  1
 28 78  1  0
 28 79  1  0
 29 73  1  0
 30 82  1  0
 30 91  1  0
 31 86  1  0
 31 87  1  0
 32 92  1  0
 32100  1  0
 33 98  1  0
 33100  2  0
 34 96  1  0
 35 36  1  0
 35 43  1  0
 36 42  1  0
 36 46  1  0
 37 40  1  0
 37 47  1  0
 38 39  1  1
 38 55  1  0
 39 50  1  0
 39 56  1  0
 40 45  1  0
 41 48  1  6
 41 51  1  0
 42 61  1  0
 44 52  1  0
 44 58  1  1
 45 54  1  0
 48 59  1  0
 49 53  1  0
 49 60  1  0
 50 67  1  0
 53 57  1  0
 54 66  1  0
 57 75  1  0
 57 76  1  0
 58 71  1  0
 59 73  1  0
 62 63  1  0
 62 72  1  0
 62 77  1  0
 63 68  1  0
 64 69  1  0
 64 70  1  0
 65 74  1  6
 65 78  1  0
 71 84  1  0
 72 80  1  0
 74 81  1  0
 79 85  1  1
 79 86  1  0
 81 89  2  0
 81 90  1  0
 82 83  1  0
 82 88  1  1
 85 92  1  0
 87 91  1  0
 87 93  1  6
 88 96  1  0
 89 94  1  0
 90 95  2  0
 92 98  2  0
 93 99  1  0
 94 97  2  0
 95 97  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00626

> <Synonyms>
Bacitracin

> <Origin>
Drug

> <PreferredName>
Bacitracin

> <Canonical_Smiles>
CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H
](NC(=O)[C@@H](CCCN)NC2=O)C(C)CC

> <MMDid>
35983

> <Molecular_Formula>
C66H103N17O16S

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
17

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1421.748944

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    5.4640   -1.1550    0.0000 Cl  0  0
    2.0000   -1.1550    0.0000 Cl  0  0
    4.5980    0.3450    0.0000 N   0  0
    4.5980    1.3450    0.0000 N   0  0
    5.4640    2.8450    0.0000 N   0  0
    6.3300    1.3450    0.0000 N   0  0
    3.7320   -1.1550    0.0000 C   0  0
    4.5980   -1.6550    0.0000 C   0  0
    2.8660   -1.6550    0.0000 C   0  0
    4.5980   -2.6550    0.0000 C   0  0
    2.8660   -2.6550    0.0000 C   0  0
    3.7320   -3.1550    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    5.4640    1.8450    0.0000 C   0  0
  1  8  1  0
  2  9  1  0
  3  4  1  0
  3 13  2  0
  4 14  2  0
  5 14  1  0
  6 14  1  0
  7  8  2  0
  7  9  1  0
  7 13  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00629

> <Synonyms>
Guanabenz

> <Origin>
Drug

> <PreferredName>
Guanabenz

> <Canonical_Smiles>
NC(=NN=Cc1c(Cl)cccc1Cl)N

> <MMDid>
35984

> <Molecular_Formula>
C8H8Cl2N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.01260142

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.0000   -0.6730    0.0000 Cl  0  0
    7.6140   -0.2000    0.0000 F   0  0
    5.2690    0.8920    0.0000 O   0  0
    7.6180    1.9760    0.0000 O   0  0
    6.2210    3.3930    0.0000 O   0  0
    5.5440   -0.8690    0.0000 N   0  0
    5.5440   -2.4780    0.0000 N   0  0
    3.7320   -0.6730    0.0000 N   0  0
    2.8660   -2.1730    0.0000 N   0  0
    3.7320   -3.6730    0.0000 N   0  0
    5.8550    0.0820    0.0000 C   0  0  1  0  0  0
    6.8080    1.3890    0.0000 C   0  0  1  0  0  0
    6.8060    0.3890    0.0000 C   0  0  2  0  0  0
    5.8580    1.7000    0.0000 C   0  0  1  0  0  0
    5.5500    2.6520    0.0000 C   0  0
    4.5980   -1.1730    0.0000 C   0  0
    6.1280   -1.6730    0.0000 C   0  0
    4.5980   -2.1730    0.0000 C   0  0
    3.7320   -2.6730    0.0000 C   0  0
    2.8660   -1.1730    0.0000 C   0  0
  1 20  1  0
 13  2  1  6
  3 11  1  0
  3 14  1  0
 12  4  1  1
  5 15  1  0
 11  6  1  6
  6 16  1  0
  6 17  1  0
  7 17  2  0
  7 18  1  0
  8 16  2  0
  8 20  1  0
  9 19  1  0
  9 20  2  0
 10 19  1  0
 11 13  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 16 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00631

> <Synonyms>
Clofarabine

> <Origin>
Drug

> <PreferredName>
Clofarabine

> <Canonical_Smiles>
Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F

> <MMDid>
35985

> <Molecular_Formula>
C10H11ClFN5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.05344591

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    4.7030    2.0400    0.0000 N   0  0
    6.1810    1.3820    0.0000 N   0  0
    3.7320    0.5450    0.0000 C   0  0
    3.7320   -0.4550    0.0000 C   0  0
    2.8660   -0.9550    0.0000 C   0  0
    4.5980    1.0450    0.0000 C   0  0
    2.8660    1.0450    0.0000 C   0  0
    2.8660   -1.9550    0.0000 C   0  0
    4.5980   -0.9550    0.0000 C   0  0
    2.0000   -0.4550    0.0000 C   0  0
    3.7320   -2.4550    0.0000 C   0  0
    4.5980   -1.9550    0.0000 C   0  0
    5.5120    0.6390    0.0000 C   0  0
    2.0000   -2.4550    0.0000 C   0  0
    5.6810    2.2480    0.0000 C   0  0
  1  6  1  0
  1 15  1  0
  2 13  1  0
  2 15  2  0
  3  4  1  0
  3  6  1  0
  3  7  1  0
  4  5  2  0
  4  9  1  0
  5  8  1  0
  5 10  1  0
  6 13  2  0
  8 11  2  0
  8 14  1  0
  9 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00633

> <Synonyms>
Dexmedetomidine

> <Origin>
Drug

> <PreferredName>
Dexmedetomidine

> <Canonical_Smiles>
CC(c1cnc[nH]1)c2cccc(C)c2C

> <MMDid>
35986

> <Molecular_Formula>
C13H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.131348

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    3.0000    0.9050    0.0000 S   0  0
    2.0000    0.9050    0.0000 O   0  0
    4.0000    0.9050    0.0000 O   0  0
    4.7320    1.9050    0.0000 O   0  0
    3.0000    1.9050    0.0000 N   0  0
    3.0000   -3.0950    0.0000 N   0  0
    3.0000   -0.0950    0.0000 C   0  0
    2.1340   -0.5950    0.0000 C   0  0
    3.8660   -0.5950    0.0000 C   0  0
    3.0000   -2.0950    0.0000 C   0  0
    2.1340   -1.5950    0.0000 C   0  0
    3.8660   -1.5950    0.0000 C   0  0
    3.8660    2.4050    0.0000 C   0  0
    3.8660    3.4050    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  4 13  2  0
  5 13  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00634

> <Synonyms>
Sulfacetamide

> <Origin>
Drug

> <PreferredName>
Sulfacetamide

> <Canonical_Smiles>
CC(=O)NS(=O)(=O)c1ccc(N)cc1

> <MMDid>
35987

> <Molecular_Formula>
C8H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.041214

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    3.8660    0.5750    0.0000 O   0  0
    5.5910   -1.4600    0.0000 O   0  0
    8.1720   -2.9900    0.0000 O   0  0
    2.1340    0.5750    0.0000 O   0  0
    4.7080   -2.9500    0.0000 O   0  0
    4.7320    2.0750    0.0000 C   0  0  1  0  0  0
    5.6260    1.5400    0.0000 C   0  0  2  0  0  0
    3.8660    1.5750    0.0000 C   0  0  2  0  0  0
    6.5320    2.0540    0.0000 C   0  0  2  0  0  0
    4.7320    3.0750    0.0000 C   0  0
    5.6140    0.5400    0.0000 C   0  0
    3.0000    2.0750    0.0000 C   0  0
    3.0000    3.0750    0.0000 C   0  0  2  0  0  0
    3.8660    3.5750    0.0000 C   0  0
    6.4750    0.0300    0.0000 C   0  0
    6.5320    3.0960    0.0000 C   0  0
    5.6260    3.6100    0.0000 C   0  0
    7.3960    1.5510    0.0000 C   0  0
    6.4630   -0.9700    0.0000 C   0  0  2  0  0  0
    2.1340    3.5750    0.0000 C   0  0
    7.3230   -1.4800    0.0000 C   0  0
    3.0000    0.0750    0.0000 C   0  0
    7.3120   -2.4800    0.0000 C   0  0  2  0  0  0
    3.0000   -0.9250    0.0000 C   0  0
    6.4400   -2.9700    0.0000 C   0  0
    5.5800   -2.4600    0.0000 C   0  0
    3.0000   -1.9250    0.0000 C   0  0
    2.0000   -0.9250    0.0000 C   0  0
    4.0000   -0.9250    0.0000 C   0  0
    2.1340   -2.4250    0.0000 C   0  0
  8  1  1  1
  1 22  1  0
  2 19  1  0
  2 26  1  0
 23  3  1  1
  4 22  2  0
  5 26  2  0
  6  7  1  0
  6  8  1  0
  6 10  1  1
  7  9  1  0
  7 11  1  6
  8 12  1  0
  9 16  1  0
  9 18  1  6
 10 14  2  0
 10 17  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  1
 19 15  1  6
 16 17  2  0
 19 21  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 27  1  0
 24 28  1  0
 24 29  1  0
 25 26  1  0
 27 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00641

> <Synonyms>
Simvastatin

> <Origin>
Drug

> <PreferredName>
Simvastatin

> <Canonical_Smiles>
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <MMDid>
35988

> <Molecular_Formula>
C25H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.271925

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    4.2690   -2.5760    0.0000 O   0  0
    7.9450    1.9320    0.0000 O   0  0
   11.1910    3.5010    0.0000 O   0  0
   11.5490    1.8060    0.0000 O   0  0
    9.1880    5.7340    0.0000 O   0  0
    7.8990    4.5780    0.0000 O   0  0
    6.0810   -5.3800    0.0000 N   0  0
    9.5920    1.3940    0.0000 N   0  0
    4.2690   -5.5760    0.0000 N   0  0
    3.4030   -4.0760    0.0000 N   0  0
    2.5370   -5.5760    0.0000 N   0  0
    6.3920   -2.8200    0.0000 C   0  0
    6.0810   -3.7710    0.0000 C   0  0
    7.3700   -2.6140    0.0000 C   0  0
    5.1350   -4.0760    0.0000 C   0  0
    7.6810   -1.6640    0.0000 C   0  0
    5.1350   -5.0760    0.0000 C   0  0
    6.6650   -4.5760    0.0000 C   0  0
    9.9020    2.3450    0.0000 C   0  0  2  0  0  0
    9.2340    3.0890    0.0000 C   0  0
    7.0130   -0.9190    0.0000 C   0  0
    8.6600   -1.4580    0.0000 C   0  0
    8.3020    0.2370    0.0000 C   0  0
    4.2690   -3.5760    0.0000 C   0  0
    9.5450    4.0390    0.0000 C   0  0
    7.3240    0.0310    0.0000 C   0  0
    8.9700   -0.5070    0.0000 C   0  0
    8.6130    1.1880    0.0000 C   0  0
    3.4030   -5.0760    0.0000 C   0  0
   10.8810    2.5510    0.0000 C   0  0
    8.8770    4.7840    0.0000 C   0  0
  1 24  2  0
  2 28  2  0
  3 30  1  0
  4 30  2  0
  5 31  1  0
  6 31  2  0
  7 17  1  0
  7 18  1  0
 19  8  1  6
  8 28  1  0
  9 17  1  0
  9 29  1  0
 10 24  1  0
 10 29  2  0
 11 29  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 18  2  0
 14 16  1  0
 15 17  2  0
 15 24  1  0
 16 21  2  0
 16 22  1  0
 19 20  1  0
 19 30  1  0
 20 25  1  0
 21 26  1  0
 22 27  2  0
 23 26  2  0
 23 27  1  0
 23 28  1  0
 25 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00642

> <Synonyms>
Pemetrexed

> <Origin>
Drug

> <PreferredName>
Pemetrexed

> <Canonical_Smiles>
NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)c[nH]c2N1

> <MMDid>
35989

> <Molecular_Formula>
C20H21N5O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.149185

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    4.5980    1.8660    0.0000 O   0  0
   11.2260   -1.0000    0.0000 O   0  0
    9.7260   -1.8660    0.0000 O   0  0
    8.1420    0.6710    0.0000 N   0  0
    8.1420   -0.9390    0.0000 N   0  0
    9.7260   -0.1340    0.0000 N   0  0
    7.1960    0.3660    0.0000 C   0  0
    7.1960   -0.6340    0.0000 C   0  0
    5.4640    0.3660    0.0000 C   0  0
    6.3300    0.8660    0.0000 C   0  0
    6.3300   -1.1340    0.0000 C   0  0
    5.4640   -0.6340    0.0000 C   0  0
    8.7260   -0.1340    0.0000 C   0  0
    4.5980    0.8660    0.0000 C   0  0
    3.7320    0.3660    0.0000 C   0  0
    3.7320   -0.6340    0.0000 C   0  0
    2.8660    0.8660    0.0000 C   0  0
    2.8660   -1.1340    0.0000 C   0  0
    2.0000    0.3660    0.0000 C   0  0
    2.0000   -0.6340    0.0000 C   0  0
   10.2260   -1.0000    0.0000 C   0  0
   11.7260   -1.8660    0.0000 C   0  0
  1 14  2  0
  2 21  1  0
  2 22  1  0
  3 21  2  0
  4  7  1  0
  4 13  1  0
  5  8  1  0
  5 13  2  0
  6 13  1  0
  6 21  1  0
  7  8  2  0
  7 10  1  0
  8 11  1  0
  9 10  2  0
  9 12  1  0
  9 14  1  0
 11 12  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00643

> <Synonyms>
Mebendazole

> <Origin>
Drug

> <PreferredName>
Mebendazole

> <Canonical_Smiles>
COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3

> <MMDid>
35990

> <Molecular_Formula>
C16H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.095692

$$$$

  SciTegic01210910592D

 85 90  0  0  1  0            999 V2000
   15.5810   -3.1980    0.0000 O   0  0
   16.9360   -3.0580    0.0000 O   0  0
   12.3350   -4.7670    0.0000 O   0  0
   20.4350   -3.9300    0.0000 O   0  0
   10.6420   -1.5840    0.0000 O   0  0
    3.9640    5.8600    0.0000 O   0  0
    2.8480   10.0280    0.0000 O   0  0
    4.6320    5.1150    0.0000 O   0  0
    6.3250    1.9320    0.0000 O   0  0
   12.5530    1.4740    0.0000 O   0  0
    9.5710    3.5010    0.0000 O   0  0
    8.6390    0.6490    0.0000 O   0  0
   15.1310    3.7880    0.0000 O   0  0
   15.9390   -4.8930    0.0000 N   0  0
   13.6240   -3.6100    0.0000 N   0  0
   18.4350   -3.9260    0.0000 N   0  0
   12.2890   -2.1220    0.0000 N   0  0
   15.0070   -7.7440    0.0000 N   0  0
   20.4380   -2.1980    0.0000 N   0  0
    3.8160    8.5320    0.0000 N   0  0
    5.2530    7.0160    0.0000 N   0  0
   11.2640    0.3180    0.0000 N   0  0
    6.2780    4.5770    0.0000 N   0  0
    7.6140    3.0880    0.0000 N   0  0
    9.9280    1.8060    0.0000 N   0  0
   15.3640   -9.4390    0.0000 N   0  0
   13.7170   -8.9010    0.0000 N   0  0
    4.6780    0.8600    0.0000 N   0  0
    8.1620    7.7360    0.0000 N   0  0
    7.2130    9.0470    0.0000 N   0  0
   16.9330   -4.7900    0.0000 C   0  0
   17.3380   -5.7040    0.0000 C   0  0
   16.5940   -6.3720    0.0000 C   0  0
   15.7290   -5.8700    0.0000 C   0  0
   15.2710   -4.1480    0.0000 C   0  0
   14.2920   -4.3540    0.0000 C   0  0
   17.4350   -3.9250    0.0000 C   0  0
   13.9820   -5.3050    0.0000 C   0  0
   14.6490   -6.0490    0.0000 C   0  0
   11.9780   -3.0720    0.0000 C   0  0
   12.6460   -3.8160    0.0000 C   0  0
   11.0000   -3.2780    0.0000 C   0  0
   14.3390   -7.0000    0.0000 C   0  0
   18.9360   -3.0610    0.0000 C   0  0
   10.6890   -4.2290    0.0000 C   0  0
    9.7100   -4.4350    0.0000 C   0  0
   11.3570   -4.9730    0.0000 C   0  0
   19.9360   -3.0630    0.0000 C   0  0
   11.6210   -1.3770    0.0000 C   0  0
    3.6070    7.5540    0.0000 C   0  0
    2.6120    7.4520    0.0000 C   0  0
   11.9320   -0.4270    0.0000 C   0  0
    2.2070    8.3660    0.0000 C   0  0
    5.9210    6.2720    0.0000 C   0  0
    5.9670    3.6270    0.0000 C   0  0
   14.6960   -8.6950    0.0000 C   0  0
    4.2750    6.8100    0.0000 C   0  0
    4.9890    3.4200    0.0000 C   0  0
    2.9510    9.0340    0.0000 C   0  0
    6.8990    6.4780    0.0000 C   0  0
    5.6100    5.3210    0.0000 C   0  0
    4.6780    2.4700    0.0000 C   0  0
   10.9060    2.0120    0.0000 C   0  0
    6.6350    2.8820    0.0000 C   0  0
   11.5740    1.2680    0.0000 C   0  0
    3.7320    2.1650    0.0000 C   0  0
    8.2820    2.3440    0.0000 C   0  0
    7.2100    7.4290    0.0000 C   0  0
   11.2170    2.9630    0.0000 C   0  0
    3.7320    1.1650    0.0000 C   0  0
    5.2620    1.6650    0.0000 C   0  0
    9.2600    2.5500    0.0000 C   0  0
    7.9710    1.3940    0.0000 C   0  0
    2.8660    2.6650    0.0000 C   0  0
   12.1960    3.1690    0.0000 C   0  0
    2.8660    0.6650    0.0000 C   0  0
    6.6240    8.2390    0.0000 C   0  0
    2.0000    2.1650    0.0000 C   0  0
    2.0000    1.1650    0.0000 C   0  0
    8.1630    8.7360    0.0000 C   0  0
   12.5060    4.1200    0.0000 C   0  0
   12.8640    2.4250    0.0000 C   0  0
   13.4850    4.3260    0.0000 C   0  0
   13.8420    2.6310    0.0000 C   0  0
   14.1530    3.5820    0.0000 C   0  0
  1 35  2  0
  2 37  2  0
  3 41  2  0
  4 48  2  0
  5 49  2  0
  6 57  2  0
  7 59  2  0
  8 61  2  0
  9 64  2  0
 10 65  2  0
 11 72  2  0
 12 73  1  0
 13 85  1  0
 14 31  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 41  1  0
 16 37  1  0
 16 44  1  0
 17 40  1  0
 17 49  1  0
 18 43  1  0
 18 56  2  0
 19 48  1  0
 20 50  1  0
 20 59  1  0
 21 54  1  0
 21 57  1  0
 22 52  1  0
 22 65  1  0
 23 55  1  0
 23 61  1  0
 24 64  1  0
 24 67  1  0
 25 63  1  0
 25 72  1  0
 26 56  1  0
 27 56  1  0
 28 70  1  0
 28 71  1  0
 29 68  1  0
 29 80  1  0
 30 77  1  0
 30 80  2  0
 31 32  1  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 38  1  0
 38 39  1  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
 42 45  1  0
 44 48  1  0
 45 46  1  0
 45 47  1  0
 49 52  1  0
 50 51  1  0
 50 57  1  0
 51 53  1  0
 53 59  1  0
 54 60  1  0
 54 61  1  0
 55 58  1  0
 55 64  1  0
 58 62  1  0
 60 68  1  0
 62 66  1  0
 62 71  2  0
 63 65  1  0
 63 69  1  0
 66 70  2  0
 66 74  1  0
 67 72  1  0
 67 73  1  0
 68 77  2  0
 69 75  1  0
 70 76  1  0
 74 78  2  0
 75 81  2  0
 75 82  1  0
 76 79  2  0
 78 79  1  0
 81 83  1  0
 82 84  2  0
 83 85  2  0
 84 85  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00644

> <Synonyms>
Gonadorelin

> <Origin>
Drug

> <PreferredName>
Gonadorelin

> <Canonical_Smiles>
CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc4cnc[nH]4)NC(=O)C5CCC(=O)N5)C(=O)NC(CCCN=C(N)N)C(=O)N6CCCC6C(=O)NCC(=O)N

> <MMDid>
35991

> <Molecular_Formula>
C55H75N17O13

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1181.573028

$$$$

  SciTegic01210910592D

  6  4  0  0  0  0            999 V2000
    3.0000    0.0000    0.0000 S   0  0
    2.0000   -1.0000    0.0000 Mg  0  2
    2.0000    0.0000    0.0000 O   0  0
    3.0000   -1.0000    0.0000 O   0  0
    4.0000    0.0000    0.0000 O   0  5
    3.0000    1.0000    0.0000 O   0  5
  1  3  2  0
  1  4  2  0
  1  5  1  0
  1  6  1  0
M  CHG  3   2   2   5  -1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00653

> <Synonyms>
Magnesium Sulfate

> <Origin>
Drug

> <PreferredName>
Magnesium Sulfate

> <Canonical_Smiles>
[Mg+2].[O-]S(=O)(=O)[O-]

> <MMDid>
35992

> <Molecular_Formula>
MgO4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.856199

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
    6.8520   -2.7500    0.0000 O   0  0
    7.2200    0.7500    0.0000 O   0  0
    3.1320   -2.8660    0.0000 O   0  0
    3.6940    6.2180    0.0000 O   0  0
    2.5350    4.9310    0.0000 O   0  0
    5.7310   -1.3660    0.0000 C   0  0  2  0  0  0
    5.8350   -0.3710    0.0000 C   0  0  2  0  0  0
    6.6440   -1.7720    0.0000 C   0  0  1  0  0  0
    6.8130   -0.1630    0.0000 C   0  0  2  0  0  0
    7.3130   -1.0290    0.0000 C   0  0
    4.8650   -1.8660    0.0000 C   0  0
    5.0920    0.2980    0.0000 C   0  0
    4.8650   -2.8660    0.0000 C   0  0
    3.9990   -3.3660    0.0000 C   0  0  2  0  0  0
    5.3000    1.2760    0.0000 C   0  0
    3.9990   -4.3660    0.0000 C   0  0
    4.5570    1.9460    0.0000 C   0  0
    3.1320   -4.8660    0.0000 C   0  0
    4.7650    2.9240    0.0000 C   0  0
    3.1320   -5.8660    0.0000 C   0  0
    4.0210    3.5930    0.0000 C   0  0
    4.2290    4.5710    0.0000 C   0  0
    3.9990   -6.3660    0.0000 C   0  0
    2.2660   -6.3660    0.0000 C   0  0
    3.9990   -7.3660    0.0000 C   0  0
    2.2660   -7.3660    0.0000 C   0  0
    3.4860    5.2400    0.0000 C   0  0
    3.1320   -7.8660    0.0000 C   0  0
    2.9510    6.8870    0.0000 C   0  0
    2.0000    6.5780    0.0000 C   0  0
    3.1590    7.8660    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
 14  3  1  6
  4 27  1  0
  4 29  1  0
  5 27  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  7  9  1  0
  7 12  1  1
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 15  1  0
 13 14  1  0
 14 16  1  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 23  2  0
 20 24  1  0
 21 22  1  0
 22 27  1  0
 23 25  1  0
 24 26  2  0
 25 28  2  0
 26 28  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00654

> <Synonyms>
Latanoprost

> <Origin>
Drug

> <PreferredName>
Latanoprost

> <Canonical_Smiles>
CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2

> <MMDid>
35993

> <Molecular_Formula>
C26H40O5

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.287575

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    0.1790    0.9750    0.0000 Cl  0  0
    2.4110    1.8410    0.0000 O   0  0
    0.5370    4.4610    0.0000 N   0  0
    1.9110    0.9750    0.0000 C   0  0
    2.9110    0.9750    0.0000 C   0  0
    1.0450    0.4750    0.0000 C   0  0
    1.4030    4.9610    0.0000 C   0  0
    2.2690    4.4610    0.0000 C   0  0
    3.1350    4.9610    0.0000 C   0  0
  1  6  1  0
  2  4  1  0
  2  5  1  0
  3  7  1  0
  4  5  1  0
  4  6  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00658

> <Synonyms>
Sevelamer

> <Origin>
Drug

> <PreferredName>
Sevelamer

> <Canonical_Smiles>
NCC=C.ClCC1CO1

> <MMDid>
35994

> <Molecular_Formula>
C6H12ClNO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.06074171

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    3.4030   -0.3170    0.0000 S   0  0
    2.5370   -0.8170    0.0000 O   0  0
    2.9030    0.5490    0.0000 O   0  0
    3.9030   -1.1830    0.0000 O   0  0
    7.7330    1.1830    0.0000 O   0  0
    6.8670   -0.3170    0.0000 N   0  0
    5.1350   -0.3170    0.0000 C   0  0
    4.2690    0.1830    0.0000 C   0  0
    6.0010    0.1830    0.0000 C   0  0
    7.7330    0.1830    0.0000 C   0  0
    8.5990   -0.3170    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  5 10  2  0
  6  9  1  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00659

> <Synonyms>
Acamprosate

> <Origin>
Drug

> <PreferredName>
Acamprosate

> <Canonical_Smiles>
CC(=O)NCCCS(=O)(=O)O

> <MMDid>
35995

> <Molecular_Formula>
C5H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.04088

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    5.0180   -0.6310    0.0000 F   0  0
    5.6490   -4.4660    0.0000 F   0  0
    8.0320    0.8590    0.0000 O   0  0
    4.7950    0.1030    0.0000 O   0  0
   10.0620    0.0860    0.0000 O   0  0
    9.8570    2.0750    0.0000 O   0  0
    2.0000   -3.4490    0.0000 O   0  0
    8.8410    3.4780    0.0000 O   0  0
    7.3930   -0.3970    0.0000 C   0  0  1  0  0  0
    7.3930   -1.3970    0.0000 C   0  0  2  0  0  0
    6.5270   -1.8970    0.0000 C   0  0  1  0  0  0
    5.6610   -1.3970    0.0000 C   0  0  1  0  0  0
    8.3390   -0.0920    0.0000 C   0  0  1  0  0  0
    8.3390   -1.7020    0.0000 C   0  0
    6.5270    0.1030    0.0000 C   0  0
    8.9230   -0.8970    0.0000 C   0  0  1  0  0  0
    5.6610   -0.3970    0.0000 C   0  0  2  0  0  0
    4.7510   -1.9040    0.0000 C   0  0  1  0  0  0
    6.5430   -2.9380    0.0000 C   0  0
    7.3930    0.6030    0.0000 C   0  0
    5.6450   -3.4660    0.0000 C   0  0  1  0  0  0
    4.7430   -2.9460    0.0000 C   0  0
    9.1490    0.4940    0.0000 C   0  0
    9.9230   -0.8970    0.0000 C   0  0
    4.4160   -0.9620    0.0000 C   0  0
    3.8240   -1.3400    0.0000 C   0  0
    3.8080   -3.4950    0.0000 C   0  0
    9.0460    1.4890    0.0000 C   0  0
    2.8760   -1.8680    0.0000 C   0  0
    2.8680   -2.9530    0.0000 C   0  0
    9.7540    3.0700    0.0000 C   0  0
   10.5640    3.6560    0.0000 C   0  0
   11.1500    2.8460    0.0000 C   0  0
    9.9770    4.4660    0.0000 C   0  0
   11.3740    4.2430    0.0000 C   0  0
 12  1  1  6
 21  2  1  6
 13  3  1  6
 17  4  1  1
  5 23  2  0
  6 28  1  0
  6 31  1  0
  7 30  2  0
  8 31  2  0
  9 10  1  0
  9 13  1  0
  9 15  1  6
  9 20  1  1
 10 11  1  0
 10 14  1  1
 11 12  1  0
 11 19  1  6
 12 17  1  0
 12 18  1  0
 13 16  1  0
 13 23  1  1
 14 16  1  0
 15 17  1  0
 16 24  1  6
 18 22  1  0
 18 25  1  1
 18 26  1  6
 19 21  1  0
 21 22  1  0
 22 27  2  0
 23 28  1  0
 26 29  2  0
 27 30  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00663

> <Synonyms>
Flumethasone Pivalate

> <Origin>
Drug

> <PreferredName>
Flumethasone Pivalate

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C

> <MMDid>
35996

> <Molecular_Formula>
C27H36F2O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2479964

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    4.5980    0.6480    0.0000 S   0  0
   11.4320    0.1530    0.0000 S   0  0
    7.1780    2.8610    0.0000 O   0  0
    3.7320    4.1480    0.0000 O   0  0
    5.4640    4.1480    0.0000 O   0  0
    8.4050    1.6580    0.0000 O   0  0
    9.2950   -1.6900    0.0000 O   0  0
    9.4790   -4.3290    0.0000 O   0  0
   10.7060   -3.1070    0.0000 O   0  0
    5.4640    2.1480    0.0000 N   0  0
    7.1780    0.4360    0.0000 N   0  0
    8.5890   -0.9810    0.0000 N   0  0
   10.1770    1.1740    0.0000 N   0  0
   11.8060    1.8950    0.0000 N   0  0
    5.4640    1.1480    0.0000 C   0  0  1  0  0  0
    6.4720    1.1440    0.0000 C   0  0  1  0  0  0
    6.4720    2.1530    0.0000 C   0  0
    4.5980    2.6480    0.0000 C   0  0
    3.7320    1.1480    0.0000 C   0  0
    3.7320    2.1480    0.0000 C   0  0
    4.5980    3.6480    0.0000 C   0  0
    8.1450    0.6930    0.0000 C   0  0
    2.8660    2.6480    0.0000 C   0  0
    8.8500   -0.0160    0.0000 C   0  0
    2.0000    2.1480    0.0000 C   0  0
    9.8170    0.2410    0.0000 C   0  0
   10.5920   -0.3900    0.0000 C   0  0
   11.1750    1.1190    0.0000 C   0  0
    9.0340   -2.6550    0.0000 C   0  0
    9.7400   -3.3640    0.0000 C   0  0
 15  1  1  1
  1 19  1  0
  2 27  1  0
  2 28  1  0
  3 17  2  0
  4 21  1  0
  5 21  2  0
  6 22  2  0
  7 12  1  0
  7 29  1  0
  8 30  1  0
  9 30  2  0
 10 15  1  0
 10 17  1  0
 10 18  1  0
 16 11  1  1
 11 22  1  0
 12 24  2  3
 13 26  1  0
 13 28  2  0
 14 28  1  0
 15 16  1  0
 16 17  1  0
 18 20  2  0
 18 21  1  0
 19 20  1  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00671

> <Synonyms>
Cefixime

> <Origin>
Drug

> <PreferredName>
Cefixime

> <Canonical_Smiles>
Nc1nc(cs1)C(=NOCC(=O)O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C

> <MMDid>
35997

> <Molecular_Formula>
C16H15N5O7S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.041292

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    3.0000   -4.2500    0.0000 Cl  0  0
    3.0000   -0.2500    0.0000 S   0  0
    2.0000   -0.2500    0.0000 O   0  0
    4.0000   -0.2500    0.0000 O   0  0
    4.7320    0.7500    0.0000 O   0  0
    3.0000    0.7500    0.0000 N   0  0
    3.8660    2.2500    0.0000 N   0  0
    4.7320    2.7500    0.0000 C   0  0
    3.0000   -1.2500    0.0000 C   0  0
    4.7320    3.7500    0.0000 C   0  0
    3.8660    1.2500    0.0000 C   0  0
    3.8660   -1.7500    0.0000 C   0  0
    2.1340   -1.7500    0.0000 C   0  0
    5.5980    4.2500    0.0000 C   0  0
    3.8660   -2.7500    0.0000 C   0  0
    2.1340   -2.7500    0.0000 C   0  0
    3.0000   -3.2500    0.0000 C   0  0
  1 17  1  0
  2  3  2  0
  2  4  2  0
  2  6  1  0
  2  9  1  0
  5 11  2  0
  6 11  1  0
  7  8  1  0
  7 11  1  0
  8 10  1  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00672

> <Synonyms>
Chlorpropamide

> <Origin>
Drug

> <PreferredName>
Chlorpropamide

> <Canonical_Smiles>
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1

> <MMDid>
35998

> <Molecular_Formula>
C10H13ClN2O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.03354171

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
    3.7320   -3.1920    0.0000 F   0  0
    3.5980    4.3080    0.0000 F   0  0
    5.5980    4.3080    0.0000 F   0  0
    4.5980    5.3080    0.0000 F   0  0
    3.3660    0.4420    0.0000 F   0  0
    2.3660    2.1740    0.0000 F   0  0
    2.0000    0.8080    0.0000 F   0  0
    8.0620    0.3080    0.0000 O   0  0
    6.3300    0.3080    0.0000 O   0  0
   10.4180   -5.3080    0.0000 O   0  0
    8.0620   -1.6920    0.0000 N   0  0
    9.8420   -2.7850    0.0000 N   0  0
    9.0330   -4.1860    0.0000 N   0  0
   10.5110   -3.5280    0.0000 N   0  0
    7.1960   -1.1920    0.0000 C   0  0  1  0  0  0
    7.1960   -0.1920    0.0000 C   0  0  1  0  0  0
    8.9280   -1.1920    0.0000 C   0  0
    8.9280   -0.1920    0.0000 C   0  0
    6.3300   -1.6920    0.0000 C   0  0
    8.0620   -2.6920    0.0000 C   0  0
    6.3300    1.3080    0.0000 C   0  0  1  0  0  0
    8.9280   -3.1920    0.0000 C   0  0
    6.3300   -2.6920    0.0000 C   0  0
    5.4640   -1.1920    0.0000 C   0  0
    5.4640    1.8080    0.0000 C   0  0
    7.1960    1.8080    0.0000 C   0  0
    5.4640   -3.1920    0.0000 C   0  0
    4.5980   -1.6920    0.0000 C   0  0
    4.5980    1.3080    0.0000 C   0  0
    5.4640    2.8080    0.0000 C   0  0
    4.5980   -2.6920    0.0000 C   0  0
    3.7320    1.8080    0.0000 C   0  0
    4.5980    3.3080    0.0000 C   0  0
    3.7320    2.8080    0.0000 C   0  0
   10.0110   -4.3940    0.0000 C   0  0
    4.5980    4.3080    0.0000 C   0  0
    2.8660    1.3080    0.0000 C   0  0
  1 31  1  0
  2 36  1  0
  3 36  1  0
  4 36  1  0
  5 37  1  0
  6 37  1  0
  7 37  1  0
  8 16  1  0
  8 18  1  0
 16  9  1  6
  9 21  1  0
 10 35  2  0
 11 15  1  0
 11 17  1  0
 11 20  1  0
 12 14  1  0
 12 22  1  0
 13 22  2  0
 13 35  1  0
 14 35  1  0
 15 16  1  0
 15 19  1  6
 17 18  1  0
 19 23  2  0
 19 24  1  0
 20 22  1  0
 21 25  1  0
 21 26  1  1
 23 27  1  0
 24 28  2  0
 25 29  2  0
 25 30  1  0
 27 31  2  0
 28 31  1  0
 29 32  1  0
 30 33  2  0
 32 34  2  0
 32 37  1  0
 33 34  1  0
 33 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00673

> <Synonyms>
Aprepitant

> <Origin>
Drug

> <PreferredName>
Aprepitant

> <Canonical_Smiles>
C[C@@H](O[C@@H]1OCCN(CC2=NC(=O)NN2)[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

> <MMDid>
35999

> <Molecular_Formula>
C23H21F7N4O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.1501884

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    3.7420   -2.0780    0.0000 Cl  0  0
    5.6620   -2.6040    0.0000 O   0  0
    5.2320    0.0380    0.0000 N   0  0
    3.6490   -0.2990    0.0000 N   0  0
    9.6190    0.6260    0.0000 N   0  0
   11.2370    0.6260    0.0000 N   0  0
    9.9280    1.5770    0.0000 N   0  0
   10.9280    1.5770    0.0000 N   0  0
    4.3180    0.4440    0.0000 C   0  0
    4.1100    1.4230    0.0000 C   0  0
    6.0980    0.5380    0.0000 C   0  0
    3.1590    1.7320    0.0000 C   0  0
    5.1270   -0.9570    0.0000 C   0  0
    6.9640    0.0380    0.0000 C   0  0
    2.9510    2.7100    0.0000 C   0  0
    4.1490   -1.1650    0.0000 C   0  0
    5.8700   -1.6260    0.0000 C   0  0
    6.9640   -0.9620    0.0000 C   0  0
    7.8300    0.5380    0.0000 C   0  0
    8.6960   -0.9620    0.0000 C   0  0
    7.8300   -1.4620    0.0000 C   0  0
    8.6960    0.0380    0.0000 C   0  0
    2.0000    3.0190    0.0000 C   0  0
    9.5620   -1.4620    0.0000 C   0  0
   10.4280   -0.9620    0.0000 C   0  0
    9.5620   -2.4620    0.0000 C   0  0
   11.2940   -1.4620    0.0000 C   0  0
   10.4280   -2.9620    0.0000 C   0  0
   10.4280    0.0380    0.0000 C   0  0
   11.2940   -2.4620    0.0000 C   0  0
  1 16  1  0
  2 17  1  0
  3  9  1  0
  3 11  1  0
  3 13  1  0
  4  9  2  0
  4 16  1  0
  5  7  1  0
  5 29  2  0
  6  8  2  0
  6 29  1  0
  7  8  1  0
  9 10  1  0
 10 12  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 23  1  0
 18 21  2  0
 19 22  1  0
 20 21  1  0
 20 22  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 25 29  1  0
 26 28  2  0
 27 30  2  0
 28 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00678

> <Synonyms>
Losartan

> <Origin>
Drug

> <PreferredName>
Losartan

> <Canonical_Smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4

> <MMDid>
36000

> <Molecular_Formula>
C22H23ClN6O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.16218671

$$$$

  SciTegic01210910592D

 65 67  0  0  1  0            999 V2000
    6.5000   -0.3350    0.0000 O   0  0
    6.5000    1.6650    0.0000 O   0  0
    9.0980    1.1650    0.0000 O   0  0
    5.7340   -3.4420    0.0000 O   0  0
    6.8470   -4.7690    0.0000 O   0  0
    4.8260    2.5160    0.0000 O   0  0
    9.9640   -0.3350    0.0000 O   0  0
    9.0980   -1.8350    0.0000 O   0  0
    5.7340    3.0400    0.0000 O   0  0
    4.2020   -4.7270    0.0000 O   0  0
    6.4290   -7.3810    0.0000 O   0  0
    7.7660    3.9060    0.0000 O   0  0
    8.7340    3.0400    0.0000 O   0  0
   10.5000    4.1290    0.0000 O   0  0
    8.5000    5.8610    0.0000 O   0  0
    5.7340    6.5040    0.0000 O   0  0
   10.5000    5.8610    0.0000 O   0  0
    4.5490   -6.6970    0.0000 N   0  0
    6.5000    0.6650    0.0000 C   0  0  1  0  0  0
    7.3660   -0.8350    0.0000 C   0  0  2  0  0  0
    8.2320   -0.3350    0.0000 C   0  0  1  0  0  0
    8.2320    0.6650    0.0000 C   0  0  2  0  0  0
    7.3660    1.1650    0.0000 C   0  0
    5.5000    0.6650    0.0000 C   0  0
    6.8660   -1.7010    0.0000 C   0  0
    5.0000    1.5310    0.0000 C   0  0  2  0  0  0
    6.5000   -2.7990    0.0000 C   0  0  2  0  0  0
    9.0980   -0.8350    0.0000 C   0  0
    5.5000    2.3970    0.0000 C   0  0
    5.9080   -4.4270    0.0000 C   0  0  2  0  0  0
    6.5000    2.3970    0.0000 C   0  0  2  0  0  0
    5.1420   -5.0700    0.0000 C   0  0  2  0  0  0
    5.3150   -6.0540    0.0000 C   0  0  2  0  0  0
    6.2550   -6.3960    0.0000 C   0  0  1  0  0  0
    7.0210   -5.7540    0.0000 C   0  0  1  0  0  0
    7.0000    3.2630    0.0000 C   0  0  1  0  0  0
    5.5000   -2.7990    0.0000 C   0  0
    8.0000    3.2630    0.0000 C   0  0
    7.9610   -6.0960    0.0000 C   0  0
    8.5000    2.3970    0.0000 C   0  0
    5.0000   -1.9330    0.0000 C   0  0
    9.5000    2.3970    0.0000 C   0  0  2  0  0  0
   10.0000    3.2630    0.0000 C   0  0
    9.5000    4.1290    0.0000 C   0  0  2  0  0  0
    4.0000   -1.9330    0.0000 C   0  0
   10.0000    4.9950    0.0000 C   0  0
    7.0000    6.7270    0.0000 C   0  0  2  0  0  0
    6.5000    5.8610    0.0000 C   0  0  1  0  0  0
    8.0000    6.7270    0.0000 C   0  0  2  0  0  0
    5.5000    5.8610    0.0000 C   0  0  1  0  0  0
    3.5000   -1.0670    0.0000 C   0  0
    9.5000    5.8610    0.0000 C   0  0
    7.5000    7.5930    0.0000 C   0  0
    9.0000    6.7270    0.0000 C   0  0
    6.0000    4.9950    0.0000 C   0  0
    5.0000    4.9950    0.0000 C   0  0
    2.5000   -1.0670    0.0000 C   0  0
    4.0000    4.9950    0.0000 C   0  0
    2.0000   -0.2010    0.0000 C   0  0
    3.5000    4.1290    0.0000 C   0  0
    2.5000    0.6650    0.0000 C   0  0
    2.5000    4.1290    0.0000 C   0  0
    2.0000    1.5310    0.0000 C   0  0
    2.0000    3.2630    0.0000 C   0  0
    2.5000    2.3970    0.0000 C   0  0
  1 19  1  0
  1 20  1  0
 19  2  1  1
 22  3  1  6
 27  4  1  1
 30  4  1  6
  5 30  1  0
  5 35  1  0
 26  6  1  1
  7 28  1  0
  8 28  2  0
 31  9  1  6
 32 10  1  6
 34 11  1  1
 36 12  1  6
 42 13  1  6
 14 44  1  0
 15 49  1  0
 15 52  1  0
 16 48  1  0
 17 52  2  0
 33 18  1  6
 19 23  1  0
 19 24  1  6
 20 21  1  0
 20 25  1  6
 21 22  1  0
 21 28  1  1
 22 23  1  0
 24 26  1  0
 25 27  1  0
 26 29  1  0
 27 37  1  0
 31 29  1  0
 30 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 39  1  6
 36 38  1  0
 37 41  2  0
 38 40  1  0
 42 40  1  0
 41 45  1  0
 42 43  1  0
 43 44  1  0
 44 46  1  6
 45 51  2  0
 46 52  1  0
 47 48  1  0
 47 49  1  0
 47 53  1  1
 48 50  1  1
 49 54  1  6
 50 55  1  0
 50 56  1  1
 51 57  1  0
 56 58  2  0
 57 59  2  0
 58 60  1  0
 59 61  1  0
 60 62  2  0
 61 63  2  0
 62 64  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00681

> <Synonyms>
Amphotericin B

> <Origin>
Drug

> <PreferredName>
Amphotericin B

> <Canonical_Smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O

> <MMDid>
36001

> <Molecular_Formula>
C47H73NO17

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.487854

$$$$

  SciTegic01210910592D

 30 34  0  0  1  0            999 V2000
    8.6650    2.5240    0.0000 F   0  0
    3.4030   -0.5000    0.0000 F   0  0
    5.1350   -3.5000    0.0000 F   0  0
    5.1350    3.5000    0.0000 O   0  0
    2.5370    2.0000    0.0000 O   0  0
    3.4030    3.5000    0.0000 O   0  0
    8.6650    0.4760    0.0000 N   0  0
   11.6080   -1.2380    0.0000 N   0  0
    6.8950    0.4650    0.0000 N   0  0
    5.1350    0.5000    0.0000 N   0  0
   10.2460    0.1330    0.0000 C   0  0  1  0  0  0
    9.7430   -0.7310    0.0000 C   0  0  2  0  0  0
   10.7440   -0.7350    0.0000 C   0  0
    9.5800    0.8790    0.0000 C   0  0
    8.7660   -0.5190    0.0000 C   0  0
    7.8010    0.9790    0.0000 C   0  0
    7.8010    2.0210    0.0000 C   0  0
    6.0010    1.0000    0.0000 C   0  0
    6.8950    2.5350    0.0000 C   0  0
    6.0010    2.0000    0.0000 C   0  0
    5.1350    2.5000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
    4.2690   -1.0000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    3.4030    2.5000    0.0000 C   0  0
    4.2690   -2.0000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
  1 17  1  0
  2 25  1  0
  3 30  1  0
  4 21  2  0
  5 27  1  0
  6 27  2  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 13  1  0
  9 16  2  0
  9 18  1  0
 10 18  1  0
 10 22  1  0
 10 24  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 15  1  6
 16 17  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 22 23  2  0
 23 27  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00685

> <Synonyms>
Trovafloxacin

> <Origin>
Drug

> <PreferredName>
Trovafloxacin

> <Canonical_Smiles>
NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F

> <MMDid>
36002

> <Molecular_Formula>
C20H15F3N4O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.1096256

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
    5.1350    1.5000    0.0000 S   0  0
   10.3310    1.5000    0.0000 S   0  0
   12.0630   -0.5000    0.0000 S   0  0
    3.4030   -0.5000    0.0000 S   0  0
    7.7330    0.0000    0.0000 O   0  0
    8.5990   -1.5000    0.0000 O   0  0
    6.0010   -2.0000    0.0000 O   0  0
    6.0010    1.0000    0.0000 O   0  0
    9.4650    1.0000    0.0000 O   0  0
   11.1970    0.0000    0.0000 O   0  0
    4.2690    0.0000    0.0000 O   0  0
   11.1970   -2.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 O   0  0
    4.2690    2.0000    0.0000 O   0  0
   11.1970    2.0000    0.0000 O   0  0
   12.9290   -1.0000    0.0000 O   0  0
    2.5370   -1.0000    0.0000 O   0  0
    4.6350    0.6340    0.0000 O   0  0
    5.6350    2.3660    0.0000 O   0  0
   10.8310    0.6340    0.0000 O   0  0
    9.8310    2.3660    0.0000 O   0  0
   12.5630    0.3660    0.0000 O   0  0
   11.5630   -1.3660    0.0000 O   0  0
    2.9030    0.3660    0.0000 O   0  0
    3.9030   -1.3660    0.0000 O   0  0
    6.8670   -0.5000    0.0000 C   0  0  1  0  0  0
    6.0010    0.0000    0.0000 C   0  0  1  0  0  0
    9.4650    0.0000    0.0000 C   0  0  1  0  0  0
    8.5990   -0.5000    0.0000 C   0  0  2  0  0  0
   10.3310   -0.5000    0.0000 C   0  0  2  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  2  0  0  0
   10.3310   -1.5000    0.0000 C   0  0  1  0  0  0
    6.8670   -1.5000    0.0000 C   0  0
    5.1350   -1.5000    0.0000 C   0  0  1  0  0  0
    9.4650   -2.0000    0.0000 C   0  0
  1  8  1  0
  1 14  1  0
  1 18  2  0
  1 19  2  0
  2  9  1  0
  2 15  1  0
  2 20  2  0
  2 21  2  0
  3 10  1  0
  3 16  1  0
  3 22  2  0
  3 23  2  0
  4 11  1  0
  4 17  1  0
  4 24  2  0
  4 25  2  0
 26  5  1  6
 29  5  1  1
  6 29  1  0
  6 35  1  0
  7 33  1  0
  7 34  1  0
 27  8  1  1
 28  9  1  6
 30 10  1  1
 31 11  1  6
 32 12  1  6
 34 13  1  1
 26 27  1  0
 26 33  1  0
 27 31  1  0
 28 29  1  0
 28 30  1  0
 30 32  1  0
 31 34  1  0
 32 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00686

> <Synonyms>
Pentosan Polysulfate

> <Origin>
Drug

> <PreferredName>
Pentosan Polysulfate

> <Canonical_Smiles>
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O

> <MMDid>
36003

> <Molecular_Formula>
C10H18O21S4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.922349

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    2.5330   -2.7090    0.0000 O   0  0
    4.2650    0.2910    0.0000 N   0  0
    2.5900    2.3780    0.0000 N   0  0
    4.2080    2.3780    0.0000 N   0  0
    3.3990    0.7910    0.0000 C   0  0
    3.3990    1.7910    0.0000 C   0  0
    2.8990    3.3290    0.0000 C   0  0
    3.8990    3.3290    0.0000 C   0  0
    5.1310    0.7910    0.0000 C   0  0
    4.2650   -0.7090    0.0000 C   0  0
    5.9970    0.2910    0.0000 C   0  0
    5.1310    1.7910    0.0000 C   0  0
    3.3990   -1.2090    0.0000 C   0  0
    5.1310   -1.2090    0.0000 C   0  0
    6.8630    1.7910    0.0000 C   0  0
    6.8630    0.7910    0.0000 C   0  0
    5.9970    2.2910    0.0000 C   0  0
    3.3990   -2.2090    0.0000 C   0  0
    5.1310   -2.2090    0.0000 C   0  0
    4.2650   -2.7090    0.0000 C   0  0
    7.7290    2.2910    0.0000 C   0  0
  1 18  1  0
  2  5  1  0
  2  9  1  0
  2 10  1  0
  3  6  1  0
  3  7  1  0
  4  6  2  0
  4  8  1  0
  5  6  1  0
  7  8  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  2  0
 15 16  2  0
 15 17  1  0
 15 21  1  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00692

> <Synonyms>
Phentolamine

> <Origin>
Drug

> <PreferredName>
Phentolamine

> <Canonical_Smiles>
Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3

> <MMDid>
36004

> <Molecular_Formula>
C17H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.152812

$$$$

  SciTegic01210910592D

 43 50  0  0  1  0            999 V2000
    4.3930    0.5340    0.0000 O   0  0
    3.3710    1.1120    0.0000 O   0  0
    4.5850    4.5060    0.0000 O   0  0
    6.8550    1.3010    0.0000 O   0  0
    5.3740   -1.6680    0.0000 O   0  0
    3.5720    3.1010    0.0000 N   0  0
    5.1950    1.9320    0.0000 N   0  0
    6.2340   -0.1650    0.0000 N   0  0
    8.9060   -1.6690    0.0000 N   0  0
   10.0880   -5.7850    0.0000 N   0  0
    3.4720    2.1060    0.0000 C   0  0  2  0  0  0
    4.2830    1.5220    0.0000 C   0  0  2  0  0  0
    2.5000    1.8980    0.0000 C   0  0
    5.2960    2.9270    0.0000 C   0  0  2  0  0  0
    2.6620    3.5000    0.0000 C   0  0
    2.0000    2.7580    0.0000 C   0  0
    5.3670    0.3320    0.0000 C   0  0  1  0  0  0
    4.4840    3.5120    0.0000 C   0  0
    5.8610    1.1940    0.0000 C   0  0
    6.2080    3.3370    0.0000 C   0  0
    5.1620   -0.6470    0.0000 C   0  0
    7.1060   -1.6620    0.0000 C   0  0  1  0  0  0
    8.8900   -2.7100    0.0000 C   0  0  1  0  0  0
    6.2380   -1.1650    0.0000 C   0  0
    6.3080    4.3320    0.0000 C   0  0
    8.0080   -1.1410    0.0000 C   0  0
    8.0240   -3.2100    0.0000 C   0  0
    9.7560   -3.2100    0.0000 C   0  0
    7.1140   -2.7030    0.0000 C   0  0
    8.0240   -4.2100    0.0000 C   0  0
    9.7560   -4.2100    0.0000 C   0  0
    8.8900   -4.7100    0.0000 C   0  0
    9.7780   -1.1790    0.0000 C   0  0
    7.2200    4.7420    0.0000 C   0  0
    5.4970    4.9170    0.0000 C   0  0
    8.9060   -5.7520    0.0000 C   0  0
   10.4930   -4.8770    0.0000 C   0  0
    7.1140   -4.7170    0.0000 C   0  0
    8.0080   -6.2790    0.0000 C   0  0
    7.3210    5.7370    0.0000 C   0  0
    5.5980    5.9120    0.0000 C   0  0
    7.1060   -5.7580    0.0000 C   0  0
    6.5100    6.3220    0.0000 C   0  0
 12  1  1  1
  1 17  1  0
 12  2  1  6
  3 18  2  0
  4 19  2  0
  5 24  2  0
  6 11  1  0
  6 15  1  0
  6 18  1  0
  7 12  1  0
  7 14  1  0
  7 19  1  0
 17  8  1  6
  8 24  1  0
  9 23  1  0
  9 26  1  0
  9 33  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 13  1  6
 13 16  1  0
 14 18  1  0
 14 20  1  6
 15 16  1  0
 17 19  1  0
 17 21  1  1
 20 25  1  0
 22 24  1  1
 22 26  1  0
 22 29  1  0
 23 27  1  0
 23 28  1  6
 25 34  2  0
 25 35  1  0
 27 29  2  0
 27 30  1  0
 28 31  1  0
 30 32  2  0
 30 38  1  0
 31 32  1  0
 31 37  2  0
 32 36  1  0
 34 40  1  0
 35 41  2  0
 36 39  2  0
 38 42  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00696

> <Synonyms>
Ergotamine

> <Origin>
Drug

> <PreferredName>
Ergotamine

> <Canonical_Smiles>
CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O

> <MMDid>
36005

> <Molecular_Formula>
C33H35N5O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.26382

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    6.4060    1.5210    0.0000 O   0  0
    4.8480   -2.2340    0.0000 O   0  0
    2.0000   -0.1650    0.0000 O   0  0
    8.4760    1.7960    0.0000 O   0  5
    8.6570    0.0730    0.0000 O   0  0
    3.7600    0.1140    0.0000 N   0  0
    3.2600   -1.4250    0.0000 N   0  0
    3.7600    1.1140    0.0000 N   0  0
    8.0690    0.8820    0.0000 N   0  3
    4.5690   -0.4740    0.0000 C   0  0
    4.2600   -1.4250    0.0000 C   0  0
    2.9510   -0.4740    0.0000 C   0  0
    5.4920    1.1140    0.0000 C   0  0
    4.6260    1.6140    0.0000 C   0  0
    5.5970    0.1190    0.0000 C   0  0
    7.0750    0.7780    0.0000 C   0  0
    6.5750   -0.0880    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
  2 11  2  0
  3 12  2  0
  4  9  1  0
  5  9  2  0
  6  8  1  0
  6 10  1  0
  6 12  1  0
  7 11  1  0
  7 12  1  0
  8 14  2  0
  9 16  1  0
 10 11  1  0
 13 14  1  0
 13 15  2  0
 15 17  1  0
 16 17  2  0
M  CHG  2   4  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00698

> <Synonyms>
Nitrofurantoin

> <Origin>
Drug

> <PreferredName>
Nitrofurantoin

> <Canonical_Smiles>
[O-][N+](=O)c1oc(\C=N/N2CC(=O)NC2=O)cc1

> <MMDid>
36006

> <Molecular_Formula>
C8H6N4O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.033821

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
    4.5960    4.9950    0.0000 Br  0  0
    4.6670   -2.0540    0.0000 O   0  0
    3.7440    1.4910    0.0000 O   0  0
    2.0120    1.4850    0.0000 O   0  0
    6.4160   -0.0120    0.0000 N   0  0
    7.5970   -4.1290    0.0000 N   0  0
    2.0000    4.4850    0.0000 N   0  0
    5.5330   -1.5540    0.0000 C   0  0  1  0  0  0
    6.4000   -1.0540    0.0000 C   0  0  1  0  0  0
    4.6230   -1.0470    0.0000 C   0  0
    4.6150   -0.0050    0.0000 C   0  0  2  0  0  0
    7.2660   -1.5540    0.0000 C   0  0
    5.5330   -2.5540    0.0000 C   0  0
    5.5180    0.5160    0.0000 C   0  0
    6.4000   -3.0540    0.0000 C   0  0
    7.2660   -2.5540    0.0000 C   0  0
    3.7480    0.4910    0.0000 C   0  0
    6.4160   -4.0950    0.0000 C   0  0
    7.2870    0.4780    0.0000 C   0  0
    4.6230   -3.0610    0.0000 C   0  0
    8.0020   -3.2210    0.0000 C   0  0
    5.5180   -4.6230    0.0000 C   0  0
    4.6150   -4.1020    0.0000 C   0  0
    3.8010   -1.5540    0.0000 C   0  0
    8.0970   -4.9950    0.0000 C   0  0
    2.8760    1.9880    0.0000 C   0  0
    2.8720    2.9880    0.0000 C   0  0
    3.7360    3.4910    0.0000 C   0  0
    2.0040    3.4850    0.0000 C   0  0
    3.7320    4.4910    0.0000 C   0  0
    2.8640    4.9880    0.0000 C   0  0
  1 30  1  0
  8  2  1  6
  2 24  1  0
  3 17  1  0
  3 26  1  0
  4 26  2  0
  5  9  1  0
  5 14  1  0
  5 19  1  0
  6 18  1  0
  6 21  1  0
  6 25  1  0
  7 29  2  0
  7 31  1  0
  8  9  1  0
  8 10  1  0
  8 13  1  1
  9 12  1  6
 10 11  1  0
 11 14  1  0
 11 17  1  1
 12 16  1  0
 13 15  2  0
 13 20  1  0
 15 16  1  0
 15 18  1  0
 16 21  2  0
 18 22  2  0
 20 23  2  0
 22 23  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 30 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00699

> <Synonyms>
Nicergoline

> <Origin>
Drug

> <PreferredName>
Nicergoline

> <Canonical_Smiles>
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc4cn(C)c5cccc2c45

> <MMDid>
36007

> <Molecular_Formula>
C24H26BrN3O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.1157546

$$$$

  SciTegic01210910592D

 30 35  0  0  1  0            999 V2000
    3.3020   -0.6280    0.0000 O   0  0
    3.3830    2.7420    0.0000 O   0  0
    7.6760   -0.1140    0.0000 O   0  0
    6.7930    1.3760    0.0000 O   0  0
    2.0000    3.8660    0.0000 O   0  0
    4.1150   -4.3240    0.0000 O   0  0
    4.1680   -0.1270    0.0000 C   0  0  1  0  0  0
    5.0340    0.3730    0.0000 C   0  0
    4.1680    1.8730    0.0000 C   0  0  2  0  0  0
    5.0340    1.3730    0.0000 C   0  0  1  0  0  0
    3.3020    0.3730    0.0000 C   0  0
    4.1520   -1.1690    0.0000 C   0  0  2  0  0  0
    3.3020    1.3730    0.0000 C   0  0
    4.3780    2.8450    0.0000 C   0  0  2  0  0  0
    5.9440   -0.1340    0.0000 C   0  0  1  0  0  0
    5.7720    2.0400    0.0000 C   0  0
    5.3660    2.9480    0.0000 C   0  0
    5.0500   -1.6960    0.0000 C   0  0
    5.9520   -1.1760    0.0000 C   0  0
    3.1840    2.0460    0.0000 C   0  0
    3.2000   -1.6890    0.0000 C   0  0
    4.5870    3.8220    0.0000 C   0  0
    3.1520   -1.1610    0.0000 C   0  0
    6.8050    0.3760    0.0000 C   0  0
    3.1840   -2.7740    0.0000 C   0  0
    3.7220    4.3240    0.0000 C   0  0
    5.0590   -2.7810    0.0000 C   0  0
    2.9780    3.6560    0.0000 C   0  0
    4.1190   -3.3240    0.0000 C   0  0
    8.5370    0.3960    0.0000 C   0  0
  7  1  1  6
  1 11  1  0
 14  2  1  1
  2 28  1  0
  3 24  1  0
  3 30  1  0
  4 24  2  0
  5 28  2  0
  6 29  2  0
  7  8  1  0
  7 11  1  1
  7 12  1  0
  8 10  1  0
  8 15  1  0
  9 10  1  0
  9 13  1  6
  9 14  1  0
  9 20  1  1
 10 16  1  1
 11 13  1  0
 12 18  1  0
 12 21  1  6
 12 23  1  1
 14 17  1  0
 14 22  1  6
 15 19  1  0
 15 24  1  6
 16 17  1  0
 18 19  1  0
 18 27  2  0
 21 25  1  0
 22 26  1  0
 25 29  1  0
 26 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00700

> <Synonyms>
Eplerenone

> <Origin>
Drug

> <PreferredName>
Eplerenone

> <Canonical_Smiles>
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34OC3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)C14

> <MMDid>
36008

> <Molecular_Formula>
C24H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.20424

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    3.2040    0.9860    0.0000 S   0  0
    4.7920    0.1770    0.0000 S   0  0
    2.3950    0.3980    0.0000 O   0  0
    4.0130    1.5740    0.0000 O   0  0
    6.5880    0.5640    0.0000 O   0  0
    4.2920   -1.3620    0.0000 N   0  0
    3.4830   -0.7740    0.0000 N   0  0
    2.6170    1.7950    0.0000 N   0  0
    6.0520   -1.0830    0.0000 N   0  0
    3.7920    0.1770    0.0000 C   0  0
    5.1010   -0.7740    0.0000 C   0  0
    4.2920   -2.3620    0.0000 C   0  0
    6.7950   -0.4140    0.0000 C   0  0
    7.7460   -0.7230    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 10  1  0
  2 10  1  0
  2 11  1  0
  5 13  2  0
  6  7  1  0
  6 11  1  0
  6 12  1  0
  7 10  2  0
  9 11  2  0
  9 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00703

> <Synonyms>
Methazolamide

> <Origin>
Drug

> <PreferredName>
Methazolamide

> <Canonical_Smiles>
CN1N=C(S/C/1=N\C(=O)C)S(=O)(=O)N

> <MMDid>
36009

> <Molecular_Formula>
C5H8N4O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.003783

$$$$

  SciTegic01210910592D

 87 96  0  0  1  0            999 V2000
    8.1320   -0.1520    0.0000 O   0  0
    2.7530   -4.1290    0.0000 O   0  0
   13.1720    4.2470    0.0000 O   0  0
   13.9870   -5.7390    0.0000 O   0  0
    2.4090    6.8820    0.0000 O   0  0
   12.9440   -7.1220    0.0000 O   0  0
    8.9730   11.1650    0.0000 O   0  0
    8.3940  -11.2300    0.0000 O   0  0
    3.7110    8.0240    0.0000 O   0  0
    7.3980   10.4440    0.0000 O   0  0
    9.7890  -10.2030    0.0000 O   0  0
    7.4760   -3.4790    0.0000 N   0  0
    8.1280    3.1800    0.0000 N   0  0
    9.7810    4.3220    0.0000 N   0  0
    6.0060   -4.8490    0.0000 N   0  0
    9.0120   -4.8490    0.0000 N   0  0
    7.1140    4.9430    0.0000 N   0  0
    8.7740    6.1150    0.0000 N   0  0
    7.5100   -6.2180    0.0000 N   0  0
    8.7080    0.6660    0.0000 C   0  0
    8.5520   -1.0590    0.0000 C   0  0
    8.2870    1.5730    0.0000 C   0  0
    7.9770   -1.8770    0.0000 C   0  0
    8.7570    2.4610    0.0000 C   0  0
    6.9760   -1.8770    0.0000 C   0  0
    7.3090    1.7880    0.0000 C   0  0
    8.3120   -2.8110    0.0000 C   0  0
    6.6740   -2.8450    0.0000 C   0  0
    7.2560    2.7910    0.0000 C   0  0
   10.2290    3.4020    0.0000 C   0  0
    9.7590    2.5150    0.0000 C   0  0
    9.7040    0.5760    0.0000 C   0  0
    9.5480   -1.1490    0.0000 C   0  0
    5.4390   -4.0800    0.0000 C   0  0
    5.7070   -3.1120    0.0000 C   0  0
    4.4710   -4.3480    0.0000 C   0  0
   11.4540    4.4660    0.0000 C   0  0
   11.2390    3.4890    0.0000 C   0  0
    9.2790   -3.1120    0.0000 C   0  0
   10.6130    4.9940    0.0000 C   0  0
    6.3830   -1.0720    0.0000 C   0  0
    4.4710   -5.3490    0.0000 C   0  0
    6.6350    1.0500    0.0000 C   0  0
    6.4080    3.2860    0.0000 C   0  0
    5.4390   -5.6170    0.0000 C   0  0
    9.5790   -4.0470    0.0000 C   0  0
    6.3220    4.2960    0.0000 C   0  0
    3.6750   -3.7430    0.0000 C   0  0
   12.3760    4.8530    0.0000 C   0  0
   10.5480   -4.3150    0.0000 C   0  0
   10.5480   -5.3160    0.0000 C   0  0
    5.4740    4.7910    0.0000 C   0  0
    5.6890    5.7680    0.0000 C   0  0
    9.6120   -5.5840    0.0000 C   0  0
   10.5270    6.0040    0.0000 C   0  0
    6.6990    5.8550    0.0000 C   0  0
    9.6790    6.4970    0.0000 C   0  0
    5.7400   -6.5510    0.0000 C   0  0
    8.6480    7.7170    0.0000 C   0  0
   11.8980    2.7370    0.0000 C   0  0
    6.7080   -6.8530    0.0000 C   0  0
    8.0100   -7.7870    0.0000 C   0  0
    9.6250    7.5020    0.0000 C   0  0
    8.1850    6.8600    0.0000 C   0  0
    8.3120   -6.8190    0.0000 C   0  0
    7.0090   -7.7870    0.0000 C   0  0
   11.3470   -5.9180    0.0000 C   0  0
    3.6050   -5.8490    0.0000 C   0  0
    5.0300    6.5200    0.0000 C   0  0
    9.3130   -6.5510    0.0000 C   0  0
    7.1750    6.7750    0.0000 C   0  0
    8.2310    8.6260    0.0000 C   0  0
    3.8020   -2.7510    0.0000 C   0  0
    8.6030   -8.5920    0.0000 C   0  0
   12.5020    5.8450    0.0000 C   0  0
   11.3440   -3.7090    0.0000 C   0  0
    4.6050    4.2950    0.0000 C   0  0
   12.2680   -5.5270    0.0000 C   0  0
    4.0490    6.3250    0.0000 C   0  0
   10.3880    8.1490    0.0000 C   0  0
    6.3380   -8.5290    0.0000 C   0  0
    8.8100    9.4410    0.0000 C   0  0
    8.2020   -9.5080    0.0000 C   0  0
   13.0660   -6.1290    0.0000 C   0  0
    3.3900    7.0770    0.0000 C   0  0
    8.3940   10.3500    0.0000 C   0  0
    8.7950  -10.3140    0.0000 C   0  0
  1 20  1  0
  1 21  1  0
  2 48  1  0
  3 49  1  0
  4 84  1  0
  5 85  1  0
  6 84  2  0
  7 86  1  0
  8 87  1  0
  9 85  2  0
 10 86  2  0
 11 87  2  0
 12 27  1  0
 12 28  1  0
 13 24  1  0
 13 29  1  0
 14 30  1  0
 14 40  1  0
 15 34  1  0
 15 45  1  0
 16 46  2  0
 16 54  1  0
 17 47  2  0
 17 56  1  0
 18 57  1  0
 18 64  2  0
 19 61  1  0
 19 65  2  0
 20 22  1  0
 20 32  1  0
 21 23  1  0
 21 33  1  0
 22 24  1  0
 22 26  2  0
 23 25  2  0
 23 27  1  0
 24 31  2  0
 25 28  1  0
 25 41  1  0
 26 29  1  0
 26 43  1  0
 27 39  2  0
 28 35  2  0
 29 44  2  0
 30 31  1  0
 30 38  2  0
 34 35  1  0
 34 36  2  0
 36 42  1  0
 36 48  1  0
 37 38  1  0
 37 40  2  0
 37 49  1  0
 38 60  1  0
 39 46  1  0
 40 55  1  0
 42 45  2  0
 42 68  1  0
 44 47  1  0
 45 58  1  0
 46 50  1  0
 47 52  1  0
 48 73  1  0
 49 75  1  0
 50 51  2  0
 50 76  1  0
 51 54  1  0
 51 67  1  0
 52 53  2  0
 52 77  1  0
 53 56  1  0
 53 69  1  0
 54 70  2  0
 55 57  2  0
 56 71  2  0
 57 63  1  0
 58 61  2  0
 59 63  2  0
 59 64  1  0
 59 72  1  0
 61 66  1  0
 62 65  1  0
 62 66  2  0
 62 74  1  0
 63 80  1  0
 64 71  1  0
 65 70  1  0
 66 81  1  0
 67 78  1  0
 69 79  1  0
 72 82  1  0
 74 83  1  0
 78 84  1  0
 79 85  1  0
 82 86  1  0
 83 87  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00707

> <Synonyms>
Porfimer

> <Origin>
Drug

> <PreferredName>
Porfimer

> <Canonical_Smiles>
CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=C5CCC(=O)O)C)c(CCC(=O)O)c4C)C(=C3C(C)OC(C)C6=C(C)c7cc8[nH]c(cc9nc(cc%10nc(cc6[nH]7)c(C)c%10CCC(=O)O)C(=C9C)CCC(=O)O)c(C)c8C(C)O)C

> <MMDid>
36010

> <Molecular_Formula>
C68H74N8O11

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
8

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1178.547707

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    3.2320   -1.8120    0.0000 S   0  0
    4.5410   -0.8610    0.0000 O   0  0
    4.4130   -3.5350    0.0000 O   0  0
    2.0000    0.7260    0.0000 O   0  0
    3.7320    0.7260    0.0000 N   0  0
    2.8660    2.2260    0.0000 N   0  0
    3.7320    3.7260    0.0000 N   0  0
    3.7320   -0.2740    0.0000 C   0  0  2  0  0  0
    2.9230   -0.8610    0.0000 C   0  0
    4.2320   -1.8120    0.0000 C   0  0  1  0  0  0
    4.8200   -2.6210    0.0000 C   0  0
    4.5980    1.2260    0.0000 C   0  0
    2.8660    1.2260    0.0000 C   0  0
    4.5980    2.2260    0.0000 C   0  0
    3.7320    2.7260    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2  8  1  0
  2 10  1  0
  3 11  1  0
  4 13  2  0
  5  8  1  0
  5 12  1  0
  5 13  1  0
  6 13  1  0
  6 15  2  0
  7 15  1  0
  8  9  1  1
 10 11  1  1
 12 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00709

> <Synonyms>
Lamivudine

> <Origin>
Drug

> <PreferredName>
Lamivudine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2

> <MMDid>
36011

> <Molecular_Formula>
C8H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.052113

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    5.1430   -2.1170    0.0000 P   0  0
    3.4110   -3.1170    0.0000 P   0  0
    4.7770   -3.4830    0.0000 O   0  0
    6.0090   -1.6170    0.0000 O   0  0
    5.6430   -2.9830    0.0000 O   0  0
    2.5450   -3.6170    0.0000 O   0  0
    2.9110   -2.2510    0.0000 O   0  0
    4.9700   -1.1320    0.0000 O   0  0
    3.4110   -4.1170    0.0000 O   0  0
    3.1850   -0.1230    0.0000 N   0  0
    4.2770   -2.6170    0.0000 C   0  0
    3.7770   -1.7510    0.0000 C   0  0
    3.9510   -0.7660    0.0000 C   0  0
    3.3580    0.8620    0.0000 C   0  0
    2.5920    1.5040    0.0000 C   0  0
    2.7660    2.4890    0.0000 C   0  0
    2.2450   -0.4650    0.0000 C   0  0
    2.0000    3.1320    0.0000 C   0  0
    2.1740    4.1170    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  1  8  2  0
  1 11  1  0
  2  6  1  0
  2  7  1  0
  2  9  2  0
  2 11  1  0
  3 11  1  0
 10 13  1  0
 10 14  1  0
 10 17  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00710
DB04635

> <Synonyms>
Ibandronate
[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID

> <Origin>
Drug
Drug

> <PreferredName>
Ibandronate

> <Canonical_Smiles>
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
36012

> <Molecular_Formula>
C9H23NO7P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.094978

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    4.3200    1.7480    0.0000 O   0  0
    2.5380    0.7380    0.0000 O   0  0
    7.7920   -1.2830    0.0000 N   0  0
    6.9340   -0.7860    0.0000 C   0  0  1  0  0  0
    6.9340    0.2140    0.0000 C   0  0
    6.0680   -1.2860    0.0000 C   0  0
    7.8440    0.7210    0.0000 C   0  0
    8.6580   -0.7990    0.0000 C   0  0
    8.6840    0.1920    0.0000 C   0  0
    6.0680    0.7140    0.0000 C   0  0
    5.2020   -0.7860    0.0000 C   0  0
    5.2020    0.2140    0.0000 C   0  0
    7.7850   -2.2830    0.0000 C   0  0
    7.8520    1.7620    0.0000 C   0  0
    6.0520    1.7550    0.0000 C   0  0
    4.3080   -1.3210    0.0000 C   0  0
    4.3080    0.7480    0.0000 C   0  0
    6.9500    2.2830    0.0000 C   0  0
    3.4020    0.2350    0.0000 C   0  0
    3.4020   -0.8070    0.0000 C   0  0
  1 17  1  0
  2 19  1  0
  3  4  1  0
  3  8  1  0
  3 13  1  0
  4  5  1  0
  4  6  1  6
  5  7  2  0
  5 10  1  0
  6 11  1  0
  7  9  1  0
  7 14  1  0
  8  9  1  0
 10 12  1  0
 10 15  2  0
 11 12  2  0
 11 16  1  0
 12 17  1  0
 14 18  2  0
 15 18  1  0
 16 20  2  0
 17 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00714

> <Synonyms>
Apomorphine

> <Origin>
Drug

> <PreferredName>
Apomorphine

> <Canonical_Smiles>
CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34

> <MMDid>
36013

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    3.9570    0.5040    0.0000 N   0  0
    3.9570   -1.1060    0.0000 N   0  0
    6.6350   -0.8010    0.0000 N   0  0
    5.7690   -2.3010    0.0000 N   0  0
    3.6460    1.4540    0.0000 C   0  0
    2.6680    1.6600    0.0000 C   0  0
    4.9030    0.1990    0.0000 C   0  0
    5.7690    0.6990    0.0000 C   0  0
    4.9030   -0.8010    0.0000 C   0  0
    3.3730   -0.3010    0.0000 C   0  0
    2.0000    0.9160    0.0000 C   0  0
    2.3570    2.6110    0.0000 C   0  0
    6.6350    0.1990    0.0000 C   0  0
    5.7690   -1.3010    0.0000 C   0  0
    5.7530    1.7400    0.0000 C   0  0
    7.5450    0.7060    0.0000 C   0  0
    6.6510    2.2680    0.0000 C   0  0
    7.5530    1.7470    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  1 10  1  0
  2  9  1  0
  2 10  2  0
  3 13  1  0
  3 14  2  0
  4 14  1  0
  5  6  1  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  2  0
  8 13  2  0
  8 15  1  0
  9 14  1  0
 13 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00724

> <Synonyms>
Imiquimod

> <Origin>
Drug

> <PreferredName>
Imiquimod

> <Canonical_Smiles>
CC(C)Cn1cnc2c(N)nc3ccccc3c12

> <MMDid>
36014

> <Molecular_Formula>
C14H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.137496

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    0.0000    4.6940    0.0000 Br  0  5
    5.4100    5.1200    0.0000 O   0  0
    6.2760    3.6200    0.0000 O   0  0
    3.6780    4.1200    0.0000 O   0  0
    8.2470    8.4050    0.0000 N   0  3
    8.9840    7.4220    0.0000 C   0  0
    8.7250    6.4560    0.0000 C   0  0
   10.8160    6.6640    0.0000 C   0  0
   10.5570    5.6980    0.0000 C   0  0
    6.3810    6.6140    0.0000 C   0  0
    7.1900    5.2130    0.0000 C   0  0
    6.2760    5.6200    0.0000 C   0  0
    8.3520    9.4000    0.0000 C   0  0
    7.3340    8.8120    0.0000 C   0  0
    5.4100    4.1200    0.0000 C   0  0
    4.5440    3.6200    0.0000 C   0  0
    4.5440    2.6200    0.0000 C   0  0
    3.6780    2.1200    0.0000 C   0  0
    5.4100    2.1200    0.0000 C   0  0
    3.6780    1.1200    0.0000 C   0  0
    5.4100    1.1200    0.0000 C   0  0
    4.5440    0.6200    0.0000 C   0  0
  2 12  1  0
  2 15  1  0
  3 15  2  0
  4 16  1  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  5 14  1  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  7 11  1  0
  8  9  1  0
 10 12  1  0
 11 12  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   1  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00725

> <Synonyms>
Homatropine Methylbromide

> <Origin>
Drug

> <PreferredName>
Homatropine Methylbromide

> <Canonical_Smiles>
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

> <MMDid>
36015

> <Molecular_Formula>
C17H24BrNO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.0939566

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    2.5370    0.2500    0.0000 O   0  0
    2.5370    1.2500    0.0000 O   0  0
    3.4030    2.7500    0.0000 O   0  0
    4.2690    0.2500    0.0000 N   0  0
    3.4030   -3.2500    0.0000 C   0  0
    4.2690   -2.7500    0.0000 C   0  0
    2.5370   -2.7500    0.0000 C   0  0
    3.4030   -1.2500    0.0000 C   0  0
    4.2690   -1.7500    0.0000 C   0  0
    2.5370   -1.7500    0.0000 C   0  0
    3.4030   -4.2500    0.0000 C   0  0
    3.4030   -0.2500    0.0000 C   0  0
    4.2690   -4.7500    0.0000 C   0  0
    2.5370   -4.7500    0.0000 C   0  0
    4.2690    1.2500    0.0000 C   0  0  1  0  0  0
    5.1350    1.7500    0.0000 C   0  0
    3.4030    1.7500    0.0000 C   0  0
    5.1350    2.7500    0.0000 C   0  0
    4.2690    3.2500    0.0000 C   0  0
    6.0010    3.2500    0.0000 C   0  0
    4.2690    4.2500    0.0000 C   0  0
    6.0010    4.2500    0.0000 C   0  0
    5.1350    4.7500    0.0000 C   0  0
  1 12  2  0
  2 17  1  0
  3 17  2  0
  4 12  1  0
  4 15  1  0
  5  6  1  0
  5  7  1  0
  5 11  1  0
  6  9  1  0
  7 10  1  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
 11 13  1  0
 11 14  1  0
 15 16  1  6
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00731

> <Synonyms>
Nateglinide

> <Origin>
Drug

> <PreferredName>
Nateglinide

> <Canonical_Smiles>
CC(C)C1CCC(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)O

> <MMDid>
36016

> <Molecular_Formula>
C19H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.199094

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    2.5370    1.0000    0.0000 O   0  0
    5.1350   -0.5000    0.0000 N   0  0
    2.5370    0.0000    0.0000 N   0  3
    4.2690    0.0000    0.0000 C   0  0
    6.0010    0.0000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    5.1350   -1.5000    0.0000 C   0  0
    6.0010    1.0000    0.0000 C   0  0
    5.1350    1.5000    0.0000 C   0  0
    3.4030   -0.5000    0.0000 C   0  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  2  7  1  0
  3 10  1  0
  4  6  1  0
  4 10  2  0
  5  8  2  0
  6  9  2  0
  8  9  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00733

> <Synonyms>
Pralidoxime

> <Origin>
Drug

> <PreferredName>
Pralidoxime

> <Canonical_Smiles>
CN1C=CC=C/C/1=C\[NH+]=O

> <MMDid>
36017

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
137.072037

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    5.4640    0.4830    0.0000 N   0  0
    6.3300    0.9830    0.0000 C   0  0
    6.3300    1.9830    0.0000 C   0  0
    7.1960    2.4830    0.0000 C   0  0
    7.1960    3.4830    0.0000 C   0  0
    5.4640   -0.5170    0.0000 C   0  0
    5.4640    2.4830    0.0000 C   0  0
    4.5980    0.9830    0.0000 C   0  0
    8.0900    1.9480    0.0000 C   0  0
    6.3300    3.9830    0.0000 C   0  0
    5.4640    3.4830    0.0000 C   0  0
    8.0900    4.0170    0.0000 C   0  0
    4.5980   -1.0170    0.0000 C   0  0
    8.9960    2.4620    0.0000 C   0  0
    8.9960    3.5040    0.0000 C   0  0
    4.5980   -2.0170    0.0000 C   0  0
    3.7320   -2.5170    0.0000 C   0  0
    3.7320   -3.5170    0.0000 C   0  0
    2.8660   -2.0170    0.0000 C   0  0
    2.8660   -4.0170    0.0000 C   0  0
    2.0000   -2.5170    0.0000 C   0  0
    2.0000   -3.5170    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  8  1  0
  2  3  1  0
  3  4  1  0
  3  7  2  0
  4  5  1  0
  4  9  2  0
  5 10  1  0
  5 12  2  0
  6 13  1  0
  7 11  1  0
  9 14  1  0
 10 11  2  0
 12 15  1  0
 13 16  2  0
 14 15  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00735

> <Synonyms>
Naftifine

> <Origin>
Drug

> <PreferredName>
Naftifine

> <Canonical_Smiles>
CN(CC=Cc1ccccc1)Cc2cccc3ccccc23

> <MMDid>
36018

> <Molecular_Formula>
C21H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.167399

$$$$

  SciTegic01210910592D

 63 60  0  0  1  0            999 V2000
   12.7040   16.7400    0.0000 Gd  0  1
   14.0030    0.3100    0.0000 O   0  0
    4.0010    8.3700    0.0000 O   0  0
   15.3020    9.2400    0.0000 O   0  0
   14.8690    2.8100    0.0000 O   0  0
    4.8670   10.8700    0.0000 O   0  0
   13.1370    2.8100    0.0000 O   0  0
    3.1350   10.8700    0.0000 O   0  0
   15.7350    0.3100    0.0000 O   0  0
    5.7330    8.3700    0.0000 O   0  0
   17.4670    1.3100    0.0000 O   0  0
    7.4650    9.3700    0.0000 O   0  0
   17.9000   10.7400    0.0000 O   0  5
   17.0340    9.2400    0.0000 O   0  0
   17.9000   13.7400    0.0000 O   0  0
   16.1680   13.7400    0.0000 O   0  0
   13.5700   16.2400    0.0000 O   0  5
   12.7040   14.7400    0.0000 O   0  0
   10.1060   15.2400    0.0000 O   0  0
   11.8380   15.2400    0.0000 O   0  0
   10.9720   10.7400    0.0000 O   0  5
   10.1060   12.2400    0.0000 O   0  0
   14.4360   13.7400    0.0000 N   0  0
   16.1680   11.7400    0.0000 N   0  0
   11.8380   13.2400    0.0000 N   0  0
   11.4050    1.8100    0.0000 N   0  0
    1.4030    9.8700    0.0000 N   0  0
   15.3020   13.2400    0.0000 C   0  0
   15.3020   12.2400    0.0000 C   0  0
   13.5700   13.2400    0.0000 C   0  0
   16.1680   10.7400    0.0000 C   0  0
   12.7040   13.7400    0.0000 C   0  0
   14.0030    1.3100    0.0000 C   0  0  1  0  0  0
    4.0010    9.3700    0.0000 C   0  0  1  0  0  0
   14.8690    1.8100    0.0000 C   0  0  1  0  0  0
    4.8670    9.8700    0.0000 C   0  0  1  0  0  0
   13.1370    1.8100    0.0000 C   0  0  2  0  0  0
    3.1350    9.8700    0.0000 C   0  0  2  0  0  0
   17.0340   12.2400    0.0000 C   0  0
   14.4360   14.7400    0.0000 C   0  0
   15.3020   10.2400    0.0000 C   0  0
   15.7350    1.3100    0.0000 C   0  0  1  0  0  0
    5.7330    9.3700    0.0000 C   0  0  1  0  0  0
   12.2710    1.3100    0.0000 C   0  0
    2.2690    9.3700    0.0000 C   0  0
   17.0340   10.2400    0.0000 C   0  0
   10.9720   13.7400    0.0000 C   0  0
   11.8380   12.2400    0.0000 C   0  0
   16.6010    1.8100    0.0000 C   0  0
    6.5990    9.8700    0.0000 C   0  0
   17.0340   13.2400    0.0000 C   0  0
   13.5700   15.2400    0.0000 C   0  0
   14.4360    8.7400    0.0000 C   0  0
   10.9720   14.7400    0.0000 C   0  0
   10.9720   11.7400    0.0000 C   0  0
   10.5390    1.3100    0.0000 C   0  0
    0.5370    9.3700    0.0000 C   0  0
   14.4360    7.7400    0.0000 C   0  0
   15.3020    7.2400    0.0000 C   0  0
   13.5700    7.2400    0.0000 C   0  0
   15.3020    6.2400    0.0000 C   0  0
   13.5700    6.2400    0.0000 C   0  0
   14.4360    5.7400    0.0000 C   0  0
 33  2  1  6
 34  3  1  6
  4 41  1  0
  4 53  1  0
 35  5  1  6
 36  6  1  6
 37  7  1  6
 38  8  1  6
 42  9  1  1
 43 10  1  1
 11 49  1  0
 12 50  1  0
 13 46  1  0
 14 46  2  0
 15 51  1  0
 16 51  2  0
 17 52  1  0
 18 52  2  0
 19 54  1  0
 20 54  2  0
 21 55  1  0
 22 55  2  0
 23 28  1  0
 23 30  1  0
 23 40  1  0
 24 29  1  0
 24 31  1  0
 24 39  1  0
 25 32  1  0
 25 47  1  0
 25 48  1  0
 26 44  1  0
 26 56  1  0
 27 45  1  0
 27 57  1  0
 28 29  1  0
 30 32  1  0
 31 41  1  0
 31 46  1  0
 33 35  1  0
 33 37  1  0
 34 36  1  0
 34 38  1  0
 35 42  1  0
 36 43  1  0
 37 44  1  0
 38 45  1  0
 39 51  1  0
 40 52  1  0
 42 49  1  0
 43 50  1  0
 47 54  1  0
 48 55  1  0
 53 58  1  0
 58 59  2  0
 58 60  1  0
 59 61  1  0
 60 62  2  0
 61 63  2  0
 62 63  1  0
M  CHG  4   1   3  13  -1  17  -1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00743

> <Synonyms>
Gadobenate Dimeglumine

> <Origin>
Drug

> <PreferredName>
Gadobenate Dimeglumine

> <Canonical_Smiles>
[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)O)C(COCc1ccccc1)C(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
36019

> <Molecular_Formula>
C36H62GdN5O21

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1058.317836

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    4.6780    1.4390    0.0000 S   0  0
    6.2620   -1.0980    0.0000 O   0  0
    8.2620    0.6340    0.0000 O   0  0
    6.7620   -0.2320    0.0000 N   0  0
    8.2620   -1.0980    0.0000 N   0  0
    6.2620    0.6340    0.0000 C   0  0
    5.2620    0.6340    0.0000 C   0  0
    3.7320    0.1340    0.0000 C   0  0
    4.6780   -0.1700    0.0000 C   0  0
    3.7320    1.1340    0.0000 C   0  0
    6.7620    1.5000    0.0000 C   0  0
    2.8660   -0.3660    0.0000 C   0  0
    2.8660    1.6340    0.0000 C   0  0
    2.0000    0.1340    0.0000 C   0  0
    2.0000    1.1340    0.0000 C   0  0
    7.7620   -0.2320    0.0000 C   0  0
  1  7  1  0
  1 10  1  0
  2  4  1  0
  3 16  2  0
  4  6  1  0
  4 16  1  0
  5 16  1  0
  6  7  1  0
  6 11  1  0
  7  9  2  0
  8  9  1  0
  8 10  2  0
  8 12  1  0
 10 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00744

> <Synonyms>
Zileuton

> <Origin>
Drug

> <PreferredName>
Zileuton

> <Canonical_Smiles>
CC(N(O)C(=O)N)c1cc2ccccc2s1

> <MMDid>
36020

> <Molecular_Formula>
C11H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.061949

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    3.7320    0.3450    0.0000 S   0  0
    2.8660   -0.1550    0.0000 O   0  0
    2.0000    1.3450    0.0000 O   0  0
    2.8660    2.8450    0.0000 N   0  0
    4.5980   -0.1550    0.0000 C   0  0
    4.5980   -1.1550    0.0000 C   0  0
    5.4640    0.3450    0.0000 C   0  0
    3.7320    1.3450    0.0000 C   0  0
    5.4640   -1.6550    0.0000 C   0  0
    5.4640    1.3450    0.0000 C   0  0
    3.7320   -1.6550    0.0000 C   0  0
    6.3300   -0.1550    0.0000 C   0  0
    5.4640   -2.6550    0.0000 C   0  0
    6.3300    1.8450    0.0000 C   0  0
    3.7320   -2.6550    0.0000 C   0  0
    7.1960    0.3450    0.0000 C   0  0
    4.5980   -3.1550    0.0000 C   0  0
    7.1960    1.3450    0.0000 C   0  0
    2.8660    1.8450    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1  8  1  0
  3 19  2  0
  4 19  1  0
  5  6  1  0
  5  7  1  0
  6  9  2  0
  6 11  1  0
  7 10  2  0
  7 12  1  0
  8 19  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 15 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00745

> <Synonyms>
Modafinil

> <Origin>
Drug

> <PreferredName>
Modafinil

> <Canonical_Smiles>
NC(=O)CS(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
36021

> <Molecular_Formula>
C15H15NO2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.08235

$$$$

  SciTegic01210910592D

 19 22  0  0  1  0            999 V2000
    4.5440   -0.5250    0.0000 N   0  0
    3.4300   -1.6860    0.0000 N   0  0
    5.1290   -2.2020    0.0000 N   0  0
    3.6430   -0.0910    0.0000 C   0  0
    3.4200    0.8840    0.0000 C   0  0
    2.9580   -0.8120    0.0000 C   0  0
    5.4450   -0.0910    0.0000 C   0  0
    4.0440    1.6660    0.0000 C   0  0
    5.0440    1.6660    0.0000 C   0  0
    5.6670    0.8840    0.0000 C   0  0
    4.4080   -1.5100    0.0000 C   0  0
    2.3880    1.0230    0.0000 C   0  0
    3.6780    2.6410    0.0000 C   0  0
    6.1970   -0.8110    0.0000 C   0  0
    6.6580    1.2060    0.0000 C   0  0
    2.0000    1.9900    0.0000 C   0  0
    2.6490    2.8040    0.0000 C   0  0
    7.1950   -0.5120    0.0000 C   0  0
    7.4270    0.5030    0.0000 C   0  0
  1  4  1  0
  1  7  1  0
  1 11  1  0
  2  6  1  0
  2 11  2  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  5  8  2  0
  5 12  1  0
  7 10  2  0
  7 14  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 15  1  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 15 19  2  0
 16 17  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00751

> <Synonyms>
Epinastine

> <Origin>
Drug

> <PreferredName>
Epinastine

> <Canonical_Smiles>
NC1=NCC2N1c3ccccc3Cc4ccccc24

> <MMDid>
36022

> <Molecular_Formula>
C16H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.126597

$$$$

  SciTegic01210910592D

 24 28  0  0  1  0            999 V2000
    6.6180    0.9040    0.0000 O   0  0
    2.0000    2.7370    0.0000 O   0  0
    5.7520   -0.5960    0.0000 O   0  0
    4.3090    2.2370    0.0000 N   0  0
    9.0590   -0.9280    0.0000 N   0  0
    4.3090    1.4040    0.0000 C   0  0
    5.0300    2.6530    0.0000 C   0  0  2  0  0  0
    2.8660    1.4040    0.0000 C   0  0
    3.5880    0.9870    0.0000 C   0  0
    5.0300    3.4860    0.0000 C   0  0
    5.0300    0.9870    0.0000 C   0  0
    5.7520    2.2370    0.0000 C   0  0
    5.7520    1.4040    0.0000 C   0  0
    3.5880    2.6530    0.0000 C   0  0
    2.8660    2.2370    0.0000 C   0  0
    6.6180   -0.0960    0.0000 C   0  0
    7.4840   -0.5960    0.0000 C   0  0
    7.5870   -1.5850    0.0000 C   0  0
    8.3920   -0.1910    0.0000 C   0  0
    8.5650   -1.7910    0.0000 C   0  0
    6.9190   -2.3290    0.0000 C   0  0
    8.8760   -2.7420    0.0000 C   0  0
    7.2300   -3.2800    0.0000 C   0  0
    8.2080   -3.4860    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
  2 15  2  0
  3 16  2  0
  4  6  1  0
  4  7  1  0
  4 14  1  0
  5 19  1  0
  5 20  1  0
  6  9  1  0
  6 11  1  0
  7 10  1  0
  7 12  1  6
  8  9  1  0
  8 10  1  0
  8 15  1  0
 11 13  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00757

> <Synonyms>
Dolasetron

> <Origin>
Drug

> <PreferredName>
Dolasetron

> <Canonical_Smiles>
O=C(OC1C[C@H]2CC3CC(C1)N2CC3=O)c4c[nH]c5ccccc45

> <MMDid>
36023

> <Molecular_Formula>
C19H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.147393

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    6.0680    1.5750    0.0000 O   0  0
    9.1840   -1.8310    0.0000 O   0  0
    6.9340    2.0750    0.0000 O   0  0
    8.6820    2.1100    0.0000 O   0  0
    4.6840    1.9820    0.0000 O   0  0
    3.4040   -0.9490    0.0000 O   0  0
   10.5190    2.1530    0.0000 O   0  0
    3.4080    2.1000    0.0000 O   0  0
    5.1850   -1.9590    0.0000 N   0  0
    2.5360    0.6030    0.0000 N   0  0
    6.0680   -0.4250    0.0000 C   0  0
    7.8000   -0.4250    0.0000 C   0  0
    6.9340   -0.9250    0.0000 C   0  0
    6.0680    0.5750    0.0000 C   0  0
    5.1740   -0.9590    0.0000 C   0  0
    8.6940   -0.9590    0.0000 C   0  0
    7.8000    0.5750    0.0000 C   0  0
    6.9340    1.0750    0.0000 C   0  0
    5.1740    1.1100    0.0000 C   0  0
    9.6000   -0.4460    0.0000 C   0  0
    4.2680   -0.4460    0.0000 C   0  0
    8.6940    1.1100    0.0000 C   0  0
    9.6000    0.5960    0.0000 C   0  0
    8.1840   -1.8200    0.0000 C   0  0
    4.2680    0.5960    0.0000 C   0  0
   10.5310   -1.0020    0.0000 C   0  0
    4.3250   -2.4690    0.0000 C   0  0
    6.0570   -2.4490    0.0000 C   0  0
   10.5310    1.1530    0.0000 C   0  0
    3.4040    1.1000    0.0000 C   0  0
   11.4750   -0.4670    0.0000 C   0  0
   11.4750    0.6180    0.0000 C   0  0
  1 14  1  0
  2 16  1  0
  3 18  2  0
  4 22  1  0
  5 19  2  0
  6 21  2  0
  7 29  1  0
  8 30  1  0
  9 15  1  0
  9 27  1  0
  9 28  1  0
 10 30  1  0
 11 13  1  0
 11 14  1  0
 11 15  1  0
 12 13  1  0
 12 16  1  0
 12 17  1  0
 14 18  1  0
 14 19  1  0
 15 21  1  0
 16 20  1  0
 16 24  1  0
 17 18  1  0
 17 22  2  0
 19 25  1  0
 20 23  2  0
 20 26  1  0
 21 25  1  0
 22 23  1  0
 23 29  1  0
 25 30  2  0
 26 31  2  0
 29 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00759

> <Synonyms>
Tetracycline

> <Origin>
Drug

> <PreferredName>
Tetracycline

> <Canonical_Smiles>
CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(\N)/O)\C1=O

> <MMDid>
36024

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    7.6570   -0.6900    0.0000 S   0  0
    3.4040   -1.9030    0.0000 O   0  0
    2.4380    0.2660    0.0000 O   0  0
    7.3560   -2.6580    0.0000 O   0  0
    5.7090   -3.1930    0.0000 O   0  0
   11.0820    1.0780    0.0000 O   0  0
    5.1180   -1.1900    0.0000 N   0  0
    9.1510    0.2800    0.0000 N   0  0
   10.3770    2.6600    0.0000 N   0  0
    5.1180   -0.1900    0.0000 C   0  0  1  0  0  0
    4.1100   -0.1860    0.0000 C   0  0  2  0  0  0
    6.0690    0.1190    0.0000 C   0  0  2  0  0  0
    4.1100   -1.1940    0.0000 C   0  0
    6.6570   -0.6900    0.0000 C   0  0
    6.0690   -1.4990    0.0000 C   0  0
    3.4040    0.5230    0.0000 C   0  0  1  0  0  0
    6.3780    1.0700    0.0000 C   0  0
    8.1570    0.1760    0.0000 C   0  0  2  0  0  0
    7.7500    1.0900    0.0000 C   0  0
    3.6650    1.4880    0.0000 C   0  0
    9.3590    1.2590    0.0000 C   0  0  1  0  0  0
    8.4930    1.7590    0.0000 C   0  0
    6.3780   -2.4500    0.0000 C   0  0
   10.2730    1.6650    0.0000 C   0  0
   11.2910    3.0670    0.0000 C   0  0
    9.5680    3.2480    0.0000 C   0  0
  1 14  1  0
 18  1  1  1
  2 13  2  0
 16  3  1  6
  4 23  1  0
  5 23  2  0
  6 24  2  0
 10  7  1  1
  7 13  1  0
  7 15  1  0
  8 18  1  0
  8 21  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  6
 11 16  1  0
 12 14  1  0
 12 17  1  1
 14 15  2  0
 15 23  1  0
 16 20  1  0
 18 19  1  0
 19 22  1  0
 21 22  1  0
 21 24  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00760

> <Synonyms>
Meropenem

> <Origin>
Drug

> <PreferredName>
Meropenem

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CC[C@H](N3)C(=O)N(C)C

> <MMDid>
36025

> <Molecular_Formula>
C17H25N3O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.151493

$$$$

  SciTegic01210910592D

 43 49  0  0  1  0            999 V2000
    4.4660   -1.4560    0.0000 O   0  0
    6.6200    7.7380    0.0000 O   0  0
    6.0450   -2.1680    0.0000 O   0  0
    8.0040    5.3030    0.0000 O   0  0
    4.0060    6.1680    0.0000 O   0  0
    8.3900    7.7130    0.0000 O   0  0
    3.4060   -5.9140    0.0000 N   0  0
    4.6390   -3.1800    0.0000 N   0  0
    4.8720    4.6680    0.0000 N   0  0
    6.1500    2.3680    0.0000 N   0  0
    3.8170   -5.0030    0.0000 C   0  0
    3.2330   -4.1910    0.0000 C   0  0
    4.8120   -4.9030    0.0000 C   0  0
    2.4110   -6.0140    0.0000 C   0  0
    3.9900   -6.7260    0.0000 C   0  0
    3.6440   -3.2790    0.0000 C   0  0
    5.2230   -3.9910    0.0000 C   0  0
    2.0000   -6.9260    0.0000 C   0  0
    3.5790   -7.6380    0.0000 C   0  0
    2.5840   -7.7380    0.0000 C   0  0
    5.0500   -2.2680    0.0000 C   0  0
    5.7380    4.1680    0.0000 C   0  0
    4.5410    3.0930    0.0000 C   0  0
    4.1360    4.0010    0.0000 C   0  0
    6.6050    5.6680    0.0000 C   0  0
    7.5150    6.1750    0.0000 C   0  0  2  0  0  0
    5.5290    3.1960    0.0000 C   0  0
    5.7380    6.1680    0.0000 C   0  0
    4.1040    2.1540    0.0000 C   0  0
    6.6050    4.6680    0.0000 C   0  0
    4.8720    5.6680    0.0000 C   0  0
    4.7060    1.3120    0.0000 C   0  0
    8.5140    6.1640    0.0000 C   0  0
    5.7220    7.2100    0.0000 C   0  0
    5.7350    1.4190    0.0000 C   0  0
    7.5230    7.2170    0.0000 C   0  0
    3.1080    2.0620    0.0000 C   0  0
    4.8770   -0.5440    0.0000 C   0  0
    4.2510    0.3340    0.0000 C   0  0
    6.3820    0.5560    0.0000 C   0  0
    5.9500   -0.4330    0.0000 C   0  0
    9.0040    5.2920    0.0000 C   0  0
    2.6900    1.1540    0.0000 C   0  0
  1 21  1  0
  1 38  1  0
  2 34  1  0
  2 36  1  0
  3 21  2  0
 26  4  1  1
  5 31  2  0
  6 36  2  0
  7 11  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 21  1  0
  9 22  1  0
  9 24  1  0
  9 31  1  0
 10 27  2  0
 10 35  1  0
 11 12  1  0
 11 13  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 19 20  1  0
 22 27  1  0
 22 30  2  0
 23 24  1  0
 23 27  1  0
 23 29  2  0
 25 26  1  0
 25 28  2  0
 25 30  1  0
 26 33  1  6
 26 36  1  0
 28 31  1  0
 28 34  1  0
 29 32  1  0
 29 37  1  0
 32 35  2  0
 32 39  1  0
 33 42  1  0
 35 40  1  0
 37 43  1  0
 38 39  2  0
 38 41  1  0
 40 41  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00762

> <Synonyms>
Irinotecan

> <Origin>
Drug

> <PreferredName>
Irinotecan

> <Canonical_Smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4

> <MMDid>
36026

> <Molecular_Formula>
C33H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.279136

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    4.5690   -0.2410    0.0000 S   0  0
    2.8090   -0.5200    0.0000 N   0  0
    3.3090    1.0190    0.0000 N   0  0
    3.6180    0.0680    0.0000 C   0  0
    2.0000    0.0680    0.0000 C   0  0
    2.8090   -1.5200    0.0000 C   0  0
    2.3090    1.0190    0.0000 C   0  0
  1  4  2  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  4  1  0
  3  7  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00763

> <Synonyms>
Methimazole

> <Origin>
Drug

> <PreferredName>
Methimazole

> <Canonical_Smiles>
CN1C=CNC1=S

> <MMDid>
36027

> <Molecular_Formula>
C4H6N2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.025169

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    5.0180    0.0790    0.0000 Cl  0  0
    9.8570    2.7850    0.0000 Cl  0  0
    8.0320    1.5690    0.0000 O   0  0
    4.7950    0.8130    0.0000 O   0  0
   10.0620    0.7960    0.0000 O   0  0
    2.0000   -2.7390    0.0000 O   0  0
    7.3930    0.3130    0.0000 C   0  0  1  0  0  0
    7.3930   -0.6870    0.0000 C   0  0  2  0  0  0
    6.5270   -1.1870    0.0000 C   0  0
    5.6610   -0.6870    0.0000 C   0  0  1  0  0  0
    8.3390    0.6180    0.0000 C   0  0  1  0  0  0
    8.3390   -0.9920    0.0000 C   0  0
    6.5270    0.8130    0.0000 C   0  0
    8.9230   -0.1870    0.0000 C   0  0  1  0  0  0
    5.6610    0.3130    0.0000 C   0  0  2  0  0  0
    4.7510   -1.1940    0.0000 C   0  0  1  0  0  0
    6.5430   -2.2280    0.0000 C   0  0
    7.3930    1.3130    0.0000 C   0  0
    5.6450   -2.7560    0.0000 C   0  0
    4.7430   -2.2360    0.0000 C   0  0
    9.1490    1.2040    0.0000 C   0  0
    9.9230   -0.1870    0.0000 C   0  0
    4.4160   -0.2520    0.0000 C   0  0
    3.8240   -0.6300    0.0000 C   0  0
    3.8080   -2.7850    0.0000 C   0  0
    9.0460    2.1990    0.0000 C   0  0
    2.8760   -1.1580    0.0000 C   0  0
    2.8680   -2.2430    0.0000 C   0  0
 10  1  1  6
  2 26  1  0
 11  3  1  6
 15  4  1  1
  5 21  2  0
  6 28  2  0
  7  8  1  0
  7 11  1  0
  7 13  1  6
  7 18  1  1
  8  9  1  0
  8 12  1  1
  9 10  1  0
  9 17  1  0
 10 15  1  0
 10 16  1  0
 11 14  1  0
 11 21  1  1
 12 14  1  0
 13 15  1  0
 14 22  1  6
 16 20  1  0
 16 23  1  1
 16 24  1  6
 17 19  1  0
 19 20  1  0
 20 25  2  0
 21 26  1  0
 24 27  2  0
 25 28  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00764

> <Synonyms>
Mometasone

> <Origin>
Drug

> <PreferredName>
Mometasone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl

> <MMDid>
36028

> <Molecular_Formula>
C22H28Cl2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.13646542

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    7.1620    3.0950    0.0000 O   0  0
    2.5930   -0.1570    0.0000 O   0  0
    3.0970    1.5000    0.0000 O   0  0
    5.9300   -2.0950    0.0000 N   0  0
    7.6620    0.9050    0.0000 C   0  0
    6.7610    1.3390    0.0000 C   0  0
    8.5630    1.3380    0.0000 C   0  0
    8.7850    2.3140    0.0000 C   0  0
    6.5380    2.3140    0.0000 C   0  0
    6.7960   -0.5950    0.0000 C   0  0
    7.6620   -0.0950    0.0000 C   0  0
    8.1620    3.0950    0.0000 C   0  0
    6.7960   -1.5950    0.0000 C   0  0
    6.0080    0.6180    0.0000 C   0  0
    5.0110    0.9180    0.0000 C   0  0
    9.3160    0.6180    0.0000 C   0  0
    5.5480    2.6360    0.0000 C   0  0
    9.7760    2.6360    0.0000 C   0  0
    4.7790    1.9330    0.0000 C   0  0
    4.2800    0.2350    0.0000 C   0  0
   10.3130    0.9180    0.0000 C   0  0
   10.5450    1.9330    0.0000 C   0  0
    5.9300   -3.0950    0.0000 C   0  0
    5.0640   -1.5950    0.0000 C   0  0
    3.3240    0.5260    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2 25  1  0
  3 25  2  0
  4 13  1  0
  4 23  1  0
  4 24  1  0
  5  6  1  0
  5  7  1  0
  5 11  2  0
  6  9  2  0
  6 14  1  0
  7  8  2  0
  7 16  1  0
  8 12  1  0
  8 18  1  0
  9 17  1  0
 10 11  1  0
 10 13  1  0
 14 15  2  0
 15 19  1  0
 15 20  1  0
 16 21  2  0
 17 19  2  0
 18 22  2  0
 20 25  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00768

> <Synonyms>
Olopatadine

> <Origin>
Drug

> <PreferredName>
Olopatadine

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2COc3ccc(CC(=O)O)cc13

> <MMDid>
36029

> <Molecular_Formula>
C21H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.167794

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    8.0320    1.8620    0.0000 O   0  0
    4.7950    1.1060    0.0000 O   0  0
    9.0460    2.4920    0.0000 O   0  0
   10.8720    1.6750    0.0000 O   0  0
    2.0000   -2.4460    0.0000 O   0  0
   11.8880    0.2720    0.0000 O   0  0
   13.5080    1.4450    0.0000 N   0  0
    7.3930    0.6060    0.0000 C   0  0
    7.3930   -0.3940    0.0000 C   0  0
    6.5270   -0.8940    0.0000 C   0  0
    5.6610   -0.3940    0.0000 C   0  0
    8.3390    0.9110    0.0000 C   0  0
    6.5270    1.1060    0.0000 C   0  0
    4.7510   -0.9010    0.0000 C   0  0
    5.6610    0.6060    0.0000 C   0  0
    8.3390   -0.6990    0.0000 C   0  0
    8.9230    0.1060    0.0000 C   0  0
    6.5430   -1.9350    0.0000 C   0  0
    7.3930    1.6060    0.0000 C   0  0
    4.7430   -1.9420    0.0000 C   0  0
    5.6450   -2.4630    0.0000 C   0  0
    3.8240   -0.3370    0.0000 C   0  0
    4.7590    0.0990    0.0000 C   0  0
    9.1490    1.4970    0.0000 C   0  0
    2.8760   -0.8640    0.0000 C   0  0
    3.8080   -2.4920    0.0000 C   0  0
    2.8680   -1.9500    0.0000 C   0  0
   10.0620    1.0890    0.0000 C   0  0
   11.7850    1.2670    0.0000 C   0  0
   12.5950    1.8530    0.0000 C   0  0
   13.6110    0.4500    0.0000 C   0  0
   14.3180    2.0310    0.0000 C   0  0
   14.5240    0.0420    0.0000 C   0  0
   15.2310    1.6230    0.0000 C   0  0
  1 12  1  0
  2 15  1  0
  3 24  2  0
  4 28  1  0
  4 29  1  0
  5 27  2  0
  6 29  2  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8  9  1  0
  8 12  1  0
  8 13  1  0
  8 19  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 10 18  1  0
 11 14  1  0
 11 15  1  0
 12 17  1  0
 12 24  1  0
 13 15  1  0
 14 20  1  0
 14 22  1  0
 14 23  1  0
 16 17  1  0
 18 21  1  0
 20 21  1  0
 20 26  2  0
 22 25  1  0
 24 28  1  0
 25 27  1  0
 26 27  1  0
 29 30  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00769

> <Synonyms>
Hydrocortamate

> <Origin>
Drug

> <PreferredName>
Hydrocortamate

> <Canonical_Smiles>
CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C

> <MMDid>
36030

> <Molecular_Formula>
C27H41NO6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.293389

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   11.9360   -2.1050    0.0000 O   0  0
    9.0880   -4.1740    0.0000 O   0  0
   10.1760    1.1740    0.0000 O   0  0
    2.5900   -3.8540    0.0000 O   0  0
    3.1250   -2.2070    0.0000 O   0  0
    9.3660   -2.4140    0.0000 C   0  0  1  0  0  0
   10.1760   -1.8260    0.0000 C   0  0  2  0  0  0
   10.9840   -2.4140    0.0000 C   0  0  1  0  0  0
   10.6760   -3.3650    0.0000 C   0  0
    8.4150   -2.1050    0.0000 C   0  0
    9.6760   -3.3650    0.0000 C   0  0
    7.6720   -2.7740    0.0000 C   0  0
   10.1760   -0.8260    0.0000 C   0  0
    6.7210   -2.4650    0.0000 C   0  0
   11.0420   -0.3260    0.0000 C   0  0
    5.9780   -3.1340    0.0000 C   0  0
   11.0420    0.6740    0.0000 C   0  0  2  0  0  0
   11.9080    1.1740    0.0000 C   0  0
    5.0270   -2.8250    0.0000 C   0  0
   11.9080    2.1740    0.0000 C   0  0
    4.2840   -3.4940    0.0000 C   0  0
   12.7740    2.6740    0.0000 C   0  0
   12.7740    3.6740    0.0000 C   0  0
    3.3330   -3.1850    0.0000 C   0  0
   13.6400    4.1740    0.0000 C   0  0
  8  1  1  6
  2 11  2  0
 17  3  1  1
  4 24  1  0
  5 24  2  0
  6  7  1  0
  6 10  1  6
  6 11  1  0
  7  8  1  0
  7 13  1  1
  8  9  1  0
  9 11  1  0
 10 12  1  0
 12 14  1  0
 13 15  2  0
 14 16  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00770

> <Synonyms>
Alprostadil

> <Origin>
Drug

> <PreferredName>
Alprostadil

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
36031

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210910592D

 58 60  0  0  1  0            999 V2000
    5.5000   -1.1830    0.0000 O   0  0
    5.5000    0.5490    0.0000 O   0  0
    7.2590   -3.0150    0.0000 O   0  0
    5.5000   -2.9150    0.0000 O   0  0
    4.0000    1.4150    0.0000 O   0  0
    8.5000    2.2810    0.0000 O   0  0
    5.0000    4.1470    0.0000 O   0  0
    3.5000   -1.1830    0.0000 O   0  0
   10.9660    1.6740    0.0000 O   0  0
    3.5000    4.0130    0.0000 O   0  0
    8.7340    1.1920    0.0000 O   0  0
    8.5000    0.5490    0.0000 O   0  0
   11.0000   -2.0490    0.0000 O   0  0
   12.5000   -2.9150    0.0000 O   0  0
   14.5000   -4.6470    0.0000 O   0  0
    2.5000   -2.9150    0.0000 N   0  0
   10.0000   -2.0490    0.0000 N   0  0
    6.5000   -1.1830    0.0000 C   0  0  2  0  0  0
    7.0000   -0.3170    0.0000 C   0  0  2  0  0  0
    7.0000   -2.0490    0.0000 C   0  0  1  0  0  0
    6.5000    0.5490    0.0000 C   0  0  1  0  0  0
    8.0000   -2.0490    0.0000 C   0  0
    7.0000    1.4150    0.0000 C   0  0  2  0  0  0
    8.5000   -1.1830    0.0000 C   0  0  2  0  0  0
    5.0000   -2.0490    0.0000 C   0  0  2  0  0  0
    8.0000   -0.3170    0.0000 C   0  0
    5.0000    1.4150    0.0000 C   0  0  2  0  0  0
    5.0000    3.1470    0.0000 C   0  0  2  0  0  0
    4.0000   -2.0490    0.0000 C   0  0  1  0  0  0
    6.2930   -2.7560    0.0000 C   0  0
    3.5000   -2.9150    0.0000 C   0  0  2  0  0  0
    5.5000    2.2810    0.0000 C   0  0
   10.0000   -0.3170    0.0000 C   0  0  1  0  0  0
   10.0000    1.4150    0.0000 C   0  0  1  0  0  0
    4.0000    3.1470    0.0000 C   0  0  2  0  0  0
    9.5000   -1.1830    0.0000 C   0  0
    9.5000    0.5490    0.0000 C   0  0  2  0  0  0
    4.0000   -3.7810    0.0000 C   0  0
    3.5000    2.2810    0.0000 C   0  0  2  0  0  0
    5.0000   -3.7810    0.0000 C   0  0  1  0  0  0
    9.5000    2.2810    0.0000 C   0  0  1  0  0  0
    8.0000    1.4150    0.0000 C   0  0
    6.5000    2.2810    0.0000 C   0  0
    7.5000   -1.1830    0.0000 C   0  0
    5.8660    3.6470    0.0000 C   0  0
   11.0000   -0.3170    0.0000 C   0  0
   10.8190    0.8420    0.0000 C   0  0
   10.0000    3.1470    0.0000 C   0  0
    2.5000    2.2810    0.0000 C   0  0
    5.5000   -4.6470    0.0000 C   0  0
    2.0000   -3.7810    0.0000 C   0  0
    2.0000   -2.0490    0.0000 C   0  0
    9.5000    4.0130    0.0000 C   0  0
    5.8660    4.6470    0.0000 C   0  0
   11.5000   -2.9150    0.0000 C   0  0
   13.0000   -3.7810    0.0000 C   0  0
   14.0000   -3.7810    0.0000 C   0  0
   15.5000   -4.6470    0.0000 C   0  0
 18  1  1  6
 25  1  1  6
 21  2  1  6
 27  2  1  6
 20  3  1  1
  4 25  1  0
  4 40  1  0
  5 27  1  0
  5 39  1  0
  6 41  1  0
  6 42  1  0
 28  7  1  6
  7 54  1  0
 29  8  1  1
 34  9  1  1
 35 10  1  6
 37 11  1  1
 12 42  2  0
 13 17  1  0
 13 55  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 31 16  1  6
 16 51  1  0
 16 52  1  0
 17 36  2  3
 18 19  1  0
 18 20  1  0
 19 21  1  0
 19 26  1  6
 20 22  1  0
 20 30  1  6
 21 23  1  0
 22 24  1  0
 23 42  1  0
 23 43  1  1
 24 36  1  0
 24 44  1  1
 25 29  1  0
 27 32  1  0
 28 32  1  0
 28 35  1  0
 28 45  1  1
 29 31  1  0
 31 38  1  0
 33 36  1  0
 33 37  1  0
 33 46  1  1
 34 37  1  0
 34 41  1  0
 34 47  1  6
 35 39  1  0
 38 40  1  0
 39 49  1  1
 40 50  1  6
 41 48  1  6
 48 53  1  0
 56 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00778

> <Synonyms>
Roxithromycin

> <Origin>
Drug

> <PreferredName>
Roxithromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <MMDid>
36032

> <Molecular_Formula>
C41H76N2O15

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.524573

$$$$

  SciTegic01210910592D

 90 90  0  0  1  0            999 V2000
   12.4050   17.6240    0.0000 S   0  0
   22.5810    8.8620    0.0000 O   0  0
   20.0400   11.5830    0.0000 O   0  0
   13.7760    8.8620    0.0000 O   0  0
   16.3170   11.5830    0.0000 O   0  0
   22.3260    5.1480    0.0000 O   0  0
   17.6170    2.0840    0.0000 O   0  0
   13.3990    5.8880    0.0000 O   0  0
    9.7300    3.5350    0.0000 O   0  0
   19.4390    2.7990    0.0000 O   0  0
   15.7510    3.3060    0.0000 O   0  0
    9.9660    6.9910    0.0000 O   0  0
    5.3000    4.7060    0.0000 O   0  0
    8.7320    3.6030    0.0000 O   0  0
   13.2710   18.1240    0.0000 O   0  0
   11.5390   17.1240    0.0000 O   0  0
   12.9050   16.7570    0.0000 O   0  0
   11.9050   18.4900    0.0000 O   0  0
   20.4960   10.1460    0.0000 N   0  0
   21.8420    7.5480    0.0000 N   0  0
   17.6780   10.9350    0.0000 N   0  0
   15.1780    9.4150    0.0000 N   0  0
   13.5170    7.6160    0.0000 N   0  0
   20.8620    4.7910    0.0000 N   0  0
   11.4040    6.0250    0.0000 N   0  0
   18.1780    3.6260    0.0000 N   0  0
   15.4950    4.7910    0.0000 N   0  0
    8.8500    5.3310    0.0000 N   0  0
    6.7370    3.7400    0.0000 N   0  0
   24.3970    6.8900    0.0000 N   0  0
   13.6120   11.5390    0.0000 N   0  0
   10.0840    8.7190    0.0000 N   0  0
   22.1250    2.4740    0.0000 N   0  0
    5.4180    6.4340    0.0000 N   0  0
   21.1780    9.4150    0.0000 C   0  0
   21.9950    9.9920    0.0000 C   0  0
   21.9040   10.9880    0.0000 C   0  0
    2.0700    1.4550    0.0000 C   0  0
   18.6780   10.9350    0.0000 C   0  0
    2.6280    2.2850    0.0000 C   0  0
   21.7740    6.5500    0.0000 C   0  0
   14.5150    7.5480    0.0000 C   0  0
   21.6380    8.5270    0.0000 C   0  0
    3.6260    2.2170    0.0000 C   0  0
   15.8610   10.1460    0.0000 C   0  0
   19.6410   10.6660    0.0000 C   0  0
   14.5830    6.5500    0.0000 C   0  0
    4.1840    3.0460    0.0000 C   0  0
    1.0720    1.5230    0.0000 C   0  0
   18.8140   11.9260    0.0000 C   0  0
   22.7210   11.5640    0.0000 C   0  0
   20.9960   11.4070    0.0000 C   0  0
   22.7530    6.3470    0.0000 C   0  0
   20.0860    4.1600    0.0000 C   0  0
   11.9620    6.8550    0.0000 C   0  0
   15.2300   10.9220    0.0000 C   0  0
   14.7180    8.5270    0.0000 C   0  0
   16.7150   10.6660    0.0000 C   0  0
   14.9180    5.6080    0.0000 C   0  0
   21.4390    5.6080    0.0000 C   0  0
   17.1880    3.7620    0.0000 C   0  0
    2.5100    0.5570    0.0000 C   0  0
    5.1810    2.9780    0.0000 C   0  0
    9.8480    5.2630    0.0000 C   0  0
   12.9590    6.7860    0.0000 C   0  0
    7.2950    4.5700    0.0000 C   0  0
   20.6060    3.3060    0.0000 C   0  0
   11.5220    7.7530    0.0000 C   0  0
   19.1690    3.7620    0.0000 C   0  0
   16.9180    2.7990    0.0000 C   0  0
   23.4180    7.0930    0.0000 C   0  0
   18.0250   12.5390    0.0000 C   0  0
   16.2700    4.1600    0.0000 C   0  0
   10.4060    6.0930    0.0000 C   0  0
   10.2880    4.3650    0.0000 C   0  0
    0.5140    0.6930    0.0000 C   0  0
   14.2430   10.7630    0.0000 C   0  0
    5.7390    3.8080    0.0000 C   0  0
    6.8550    5.4680    0.0000 C   0  0
    8.2920    4.5020    0.0000 C   0  0
   10.5240    7.8210    0.0000 C   0  0
   21.6060    3.3280    0.0000 C   0  0
   15.9490    2.5510    0.0000 C   0  0
    5.8580    5.5360    0.0000 C   0  0
   11.2860    4.2970    0.0000 C   0  0
   17.0990   12.1620    0.0000 C   0  0
   18.1610   13.5300    0.0000 C   0  0
   16.3090   12.7750    0.0000 C   0  0
   17.3710   14.1430    0.0000 C   0  0
   16.4450   13.7660    0.0000 C   0  0
  1 15  1  0
  1 16  1  0
  1 17  2  0
  1 18  2  0
  2 43  2  0
  3 46  2  0
  4 57  2  0
  5 58  2  0
  6 60  2  0
  7 70  1  0
  8 65  2  0
  9 75  1  0
 10 69  2  0
 11 73  2  0
 12 74  2  0
 13 78  2  0
 14 80  2  0
 19 35  1  0
 19 46  1  0
 20 41  1  0
 20 43  1  0
 21 39  1  0
 21 58  1  0
 22 45  1  0
 22 57  1  0
 23 42  1  0
 23 65  1  0
 24 54  1  0
 24 60  1  0
 25 55  1  0
 25 74  1  0
 26 61  1  0
 26 69  1  0
 27 59  1  0
 27 73  1  0
 28 64  1  0
 28 80  1  0
 29 66  1  0
 29 78  1  0
 30 71  1  0
 31 77  1  0
 32 81  1  0
 33 82  1  0
 34 84  1  0
 35 36  1  0
 35 43  1  0
 36 37  1  0
 37 51  1  0
 37 52  1  0
 38 40  1  0
 38 49  1  0
 38 62  1  0
 39 46  1  0
 39 50  1  0
 40 44  1  0
 41 53  1  0
 41 60  1  0
 42 47  1  0
 42 57  1  0
 44 48  1  0
 45 56  1  0
 45 58  1  0
 47 59  1  0
 48 63  1  0
 49 76  1  0
 50 72  1  0
 53 71  1  0
 54 67  1  0
 54 69  1  0
 55 65  1  0
 55 68  1  0
 56 77  1  0
 61 70  1  0
 61 73  1  0
 63 78  1  0
 64 74  1  0
 64 75  1  0
 66 79  1  0
 66 80  1  0
 67 82  1  0
 68 81  1  0
 70 83  1  0
 72 86  2  0
 72 87  1  0
 75 85  1  0
 79 84  1  0
 86 88  1  0
 87 89  2  0
 88 90  2  0
 89 90  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00781

> <Synonyms>
Polymyxin B Sulfate

> <Origin>
Drug

> <PreferredName>
Polymyxin B Sulfate

> <Canonical_Smiles>
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.OS(=O)(=O)O

> <MMDid>
36033

> <Molecular_Formula>
C56H100N16O17S

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
16

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1300.71731

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    8.0620    0.4050    0.0000 O   0  0
    5.4640   -1.0950    0.0000 O   0  0
    4.5980   -1.5950    0.0000 O   0  0
    6.3300   -1.5950    0.0000 O   0  0
    8.0620   -2.5950    0.0000 O   0  0
    4.5980    0.4050    0.0000 N   0  0
    2.8660   -1.5950    0.0000 N   0  0
    8.0620   -1.5950    0.0000 N   0  0
    2.8660    0.4050    0.0000 C   0  0
    3.7320   -0.0950    0.0000 C   0  0  1  0  0  0
    6.3300    0.4050    0.0000 C   0  0  1  0  0  0
    6.3300    1.4050    0.0000 C   0  0
    7.1960    1.9050    0.0000 C   0  0
    5.4640   -0.0950    0.0000 C   0  0
    3.3660    1.2710    0.0000 C   0  0
    2.3660   -0.4610    0.0000 C   0  0
    2.0000    0.9050    0.0000 C   0  0
    7.1960   -0.0950    0.0000 C   0  0  1  0  0  0
    3.7320   -1.0950    0.0000 C   0  0
    7.1960    2.9050    0.0000 C   0  0
    8.0620    1.4050    0.0000 C   0  0
    7.1960   -1.0950    0.0000 C   0  0
    2.8660   -2.5950    0.0000 C   0  0
 18  1  1  6
  2 14  2  0
  3 19  2  0
  4 22  2  0
  5  8  1  0
 10  6  1  6
  6 14  1  0
  7 19  1  0
  7 23  1  0
  8 22  1  0
  9 10  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
 10 19  1  0
 11 12  1  6
 11 14  1  0
 11 18  1  0
 12 13  1  0
 13 20  1  0
 13 21  1  0
 18 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00786

> <Synonyms>
Marimastat

> <Origin>
Drug

> <PreferredName>
Marimastat

> <Canonical_Smiles>
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C

> <MMDid>
36034

> <Molecular_Formula>
C15H29N3O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.210722

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    7.3700    0.8630    0.0000 O   0  0
    4.2690   -3.0980    0.0000 O   0  0
    8.9700    2.9700    0.0000 O   0  0
    6.0810   -0.2940    0.0000 N   0  0
    4.2690   -0.0980    0.0000 N   0  0
    6.0810   -1.9030    0.0000 N   0  0
    3.4030   -1.5980    0.0000 N   0  0
    2.5370   -0.0980    0.0000 N   0  0
    5.1350   -0.5980    0.0000 C   0  0
    6.3920    0.6570    0.0000 C   0  0
    5.1350   -1.5980    0.0000 C   0  0
    6.6650   -1.0980    0.0000 C   0  0
    4.2690   -2.0980    0.0000 C   0  0
    3.4030   -0.5980    0.0000 C   0  0
    7.6810    1.8140    0.0000 C   0  0
    8.6600    2.0200    0.0000 C   0  0
  1 10  1  0
  1 15  1  0
  2 13  2  0
  3 16  1  0
  4  9  1  0
  4 10  1  0
  4 12  1  0
  5  9  1  0
  5 14  1  0
  6 11  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  8 14  1  0
  9 11  2  0
 11 13  1  0
 15 16  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00787
DB05347

> <Synonyms>
Aciclovir
iontophoretic acyclovir

> <Origin>
Drug
Drug

> <PreferredName>
Aciclovir

> <Canonical_Smiles>
NC1=NC(=O)c2ncn(COCCO)c2N1

> <MMDid>
36035

> <Molecular_Formula>
C8H11N5O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.08619

$$$$

  SciTegic01210910592D

 54 50  0  0  1  0            999 V2000
   11.7340    7.3100    0.0000 Gd  0  1
    4.0010    6.7020    0.0000 O   0  0
   14.1680   10.5950    0.0000 O   0  0
    4.8670    9.2020    0.0000 O   0  0
   15.0340   13.0950    0.0000 O   0  0
    3.1350    9.2020    0.0000 O   0  0
   13.3020   13.0950    0.0000 O   0  0
    5.7330    6.7020    0.0000 O   0  0
   15.9000   10.5950    0.0000 O   0  0
    7.4650    7.7020    0.0000 O   0  0
   17.6320   11.5950    0.0000 O   0  0
   16.0640    2.8100    0.0000 O   0  5
   14.3320    2.8100    0.0000 O   0  0
   17.7960    7.8100    0.0000 O   0  0
   13.4660    0.3100    0.0000 O   0  0
   16.9300    6.3100    0.0000 O   0  0
   14.3320    1.8100    0.0000 O   0  0
   12.6000    7.8100    0.0000 O   0  5
   10.0020    3.3100    0.0000 O   0  5
   13.4660    6.3100    0.0000 O   0  0
   10.8680    1.8100    0.0000 O   0  0
   14.3320    4.8100    0.0000 N   0  0
   15.1980    7.3100    0.0000 N   0  0
   12.6000    2.8100    0.0000 N   0  0
    1.4030    8.2020    0.0000 N   0  0
   11.5700   12.0950    0.0000 N   0  0
    4.0010    7.7020    0.0000 C   0  0  1  0  0  0
   14.1680   11.5950    0.0000 C   0  0  1  0  0  0
    4.8670    8.2020    0.0000 C   0  0  1  0  0  0
   15.0340   12.0950    0.0000 C   0  0  1  0  0  0
    3.1350    8.2020    0.0000 C   0  0  2  0  0  0
   13.3020   12.0950    0.0000 C   0  0  2  0  0  0
    5.7330    7.7020    0.0000 C   0  0  1  0  0  0
   15.9000   11.5950    0.0000 C   0  0  1  0  0  0
   14.3320    5.8100    0.0000 C   0  0
   13.4660    4.3100    0.0000 C   0  0
    2.2690    7.7020    0.0000 C   0  0
   12.4360   11.5950    0.0000 C   0  0
   15.1980    6.3100    0.0000 C   0  0
   13.4660    3.3100    0.0000 C   0  0
    6.5990    8.2020    0.0000 C   0  0
   16.7660   12.0950    0.0000 C   0  0
   15.1980    4.3100    0.0000 C   0  0
   16.0640    7.8100    0.0000 C   0  0
   12.6000    1.8100    0.0000 C   0  0
   14.3320    7.8100    0.0000 C   0  0
   11.7340    3.3100    0.0000 C   0  0
   15.1980    3.3100    0.0000 C   0  0
    0.5370    7.7020    0.0000 C   0  0
   10.7040   11.5950    0.0000 C   0  0
   16.9300    7.3100    0.0000 C   0  0
   13.4660    1.3100    0.0000 C   0  0
   13.4660    7.3100    0.0000 C   0  0
   10.8680    2.8100    0.0000 C   0  0
 27  2  1  6
 28  3  1  6
 29  4  1  6
 30  5  1  6
 31  6  1  6
 32  7  1  6
 33  8  1  1
 34  9  1  1
 10 41  1  0
 11 42  1  0
 12 48  1  0
 13 48  2  0
 14 51  1  0
 15 52  1  0
 16 51  2  0
 17 52  2  0
 18 53  1  0
 19 54  1  0
 20 53  2  0
 21 54  2  0
 22 35  1  0
 22 36  1  0
 22 43  1  0
 23 39  1  0
 23 44  1  0
 23 46  1  0
 24 40  1  0
 24 45  1  0
 24 47  1  0
 25 37  1  0
 25 49  1  0
 26 38  1  0
 26 50  1  0
 27 29  1  0
 27 31  1  0
 28 30  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 37  1  0
 32 38  1  0
 33 41  1  0
 34 42  1  0
 35 39  1  0
 36 40  1  0
 43 48  1  0
 44 51  1  0
 45 52  1  0
 46 53  1  0
 47 54  1  0
M  CHG  4   1   3  12  -1  18  -1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00789

> <Synonyms>
Gadopentetate dimeglumine

> <Origin>
Drug

> <PreferredName>
Gadopentetate dimeglumine

> <Canonical_Smiles>
[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
36036

> <Molecular_Formula>
C28H54GdN5O20

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.260321

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    6.0010    2.7500    0.0000 S   0  0
    5.0010    2.7500    0.0000 O   0  0
    7.0010    2.7500    0.0000 O   0  0
    5.1350   -5.7500    0.0000 O   0  0
    2.5370   -4.2500    0.0000 O   0  0
    3.4030   -5.7500    0.0000 O   0  0
    6.0010    3.7500    0.0000 N   0  0
    6.0010   -1.2500    0.0000 N   0  0
    5.1350   -1.7500    0.0000 N   0  0
    7.7330    3.7500    0.0000 N   0  0
    6.0010    1.7500    0.0000 C   0  0
    5.1350    1.2500    0.0000 C   0  0
    6.8670    1.2500    0.0000 C   0  0
    6.0010   -0.2500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0
    6.8670    0.2500    0.0000 C   0  0
    6.8670    4.2500    0.0000 C   0  0
    5.1350   -2.7500    0.0000 C   0  0
    6.8670    5.2500    0.0000 C   0  0
    4.2690   -3.2500    0.0000 C   0  0
    4.2690   -4.2500    0.0000 C   0  0
    6.0010   -3.2500    0.0000 C   0  0
    7.7330    5.7500    0.0000 C   0  0
    5.1350   -4.7500    0.0000 C   0  0
    6.0010   -4.2500    0.0000 C   0  0
    8.5990    4.2500    0.0000 C   0  0
    8.5990    5.2500    0.0000 C   0  0
    3.4030   -4.7500    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1 11  1  0
  4 24  2  0
  5 28  1  0
  6 28  2  0
  7 17  1  0
  8  9  1  0
  8 14  1  0
  9 18  2  0
 10 17  2  0
 10 26  1  0
 11 12  2  0
 11 13  1  0
 12 15  1  0
 13 16  2  0
 14 15  2  0
 14 16  1  0
 17 19  1  0
 18 20  1  0
 18 22  1  0
 19 23  2  0
 20 21  2  0
 21 24  1  0
 21 28  1  0
 22 25  2  0
 23 27  1  0
 24 25  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00795

> <Synonyms>
Sulfasalazine

> <Origin>
Drug

> <PreferredName>
Sulfasalazine

> <Canonical_Smiles>
OC(=O)C1=C\C(=N\Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)\C=CC1=O

> <MMDid>
36037

> <Molecular_Formula>
C18H14N4O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.068492

$$$$

  SciTegic01210910592D

 81 81  0  0  1  0            999 V2000
   20.9670    4.0900    0.0000 O   0  0
   23.5080    1.3700    0.0000 O   0  0
   17.2450    4.0900    0.0000 O   0  0
   14.7040    1.3700    0.0000 O   0  0
   23.2540   -2.3440    0.0000 O   0  0
   14.3270   -1.6040    0.0000 O   0  0
   18.5440   -5.4090    0.0000 O   0  0
   20.3660   -4.6940    0.0000 O   0  0
   10.6580   -3.9570    0.0000 O   0  0
   16.6780   -4.1870    0.0000 O   0  0
   10.8940   -0.5010    0.0000 O   0  0
    9.6600   -3.8890    0.0000 O   0  0
    6.2270   -2.7860    0.0000 O   0  0
   21.4230    2.6540    0.0000 N   0  0
   18.6060    3.4430    0.0000 N   0  0
   22.7690    0.0560    0.0000 N   0  0
   16.1060    1.9230    0.0000 N   0  0
   14.4450    0.1240    0.0000 N   0  0
   21.7900   -2.7010    0.0000 N   0  0
   16.4220   -2.7010    0.0000 N   0  0
   12.3310   -1.4680    0.0000 N   0  0
   19.1060   -3.8670    0.0000 N   0  0
    9.7780   -2.1610    0.0000 N   0  0
    7.6640   -3.7530    0.0000 N   0  0
   14.5390    4.0460    0.0000 N   0  0
   25.3250   -0.6030    0.0000 N   0  0
   23.0530   -5.0180    0.0000 N   0  0
   11.0120    1.2270    0.0000 N   0  0
    6.3450   -1.0580    0.0000 N   0  0
   19.6060    3.4430    0.0000 C   0  0  2  0  0  0
   22.1060    1.9230    0.0000 C   0  0  1  0  0  0
   19.7420    4.4340    0.0000 C   0  0
   22.9230    2.4990    0.0000 C   0  0
   18.9520    5.0470    0.0000 C   0  0
   22.8320    3.4950    0.0000 C   0  0
   20.5690    3.1730    0.0000 C   0  0
   16.7890    2.6540    0.0000 C   0  0  2  0  0  0
   22.5660    1.0350    0.0000 C   0  0
   22.7010   -0.9420    0.0000 C   0  0  1  0  0  0
   17.6430    3.1730    0.0000 C   0  0
   15.4420    0.0560    0.0000 C   0  0  1  0  0  0
   18.0260    4.6690    0.0000 C   0  0
   19.0880    6.0380    0.0000 C   0  0
   16.1570    3.4290    0.0000 C   0  0
   23.6490    4.0720    0.0000 C   0  0
   21.9240    3.9140    0.0000 C   0  0
   15.5110   -0.9420    0.0000 C   0  0
   23.6800   -1.1460    0.0000 C   0  0
   15.6460    1.0350    0.0000 C   0  0
   21.0140   -3.3320    0.0000 C   0  0  1  0  0  0
   12.8890   -0.6380    0.0000 C   0  0  2  0  0  0
   22.3660   -1.8840    0.0000 C   0  0
   15.8460   -1.8840    0.0000 C   0  0
    3.5560   -5.2080    0.0000 C   0  0
    4.5530   -5.2760    0.0000 C   0  0
   18.1150   -3.7310    0.0000 C   0  0  1  0  0  0
   15.1700    3.2700    0.0000 C   0  0
   13.8870   -0.7060    0.0000 C   0  0
    5.1110   -4.4460    0.0000 C   0  0
   21.5330   -4.1870    0.0000 C   0  0
   10.7760   -2.2290    0.0000 C   0  0  2  0  0  0
   12.4500    0.2600    0.0000 C   0  0
   24.3460   -0.3990    0.0000 C   0  0
   20.0970   -3.7310    0.0000 C   0  0
    2.9980   -6.0380    0.0000 C   0  0
   17.8450   -4.6940    0.0000 C   0  0  1  0  0  0
    8.2220   -2.9230    0.0000 C   0  0  1  0  0  0
   17.1980   -3.3320    0.0000 C   0  0
    6.1090   -4.5140    0.0000 C   0  0
   11.3340   -1.3990    0.0000 C   0  0
   11.2150   -3.1270    0.0000 C   0  0  1  0  0  0
    3.1160   -4.3100    0.0000 C   0  0
   22.5330   -4.1640    0.0000 C   0  0
    7.7830   -2.0250    0.0000 C   0  0
    9.2200   -2.9910    0.0000 C   0  0
   11.4520    0.3290    0.0000 C   0  0
    6.6670   -3.6840    0.0000 C   0  0
    2.0000   -5.9690    0.0000 C   0  0
   16.8770   -4.9420    0.0000 C   0  0
   12.2130   -3.1960    0.0000 C   0  0
    6.7850   -1.9560    0.0000 C   0  0
  1 36  2  0
  2 38  2  0
  3 40  2  0
  4 49  2  0
  5 52  2  0
  6 58  2  0
  7 66  1  0
  8 64  2  0
 71  9  1  1
 10 68  2  0
 11 70  2  0
 12 75  2  0
 13 77  2  0
 14 31  1  0
 14 36  1  0
 15 30  1  0
 15 40  1  0
 16 38  1  0
 16 39  1  0
 17 37  1  0
 17 49  1  0
 41 18  1  6
 18 58  1  0
 19 50  1  0
 19 52  1  0
 20 53  1  0
 20 68  1  0
 21 51  1  0
 21 70  1  0
 56 22  1  1
 22 64  1  0
 61 23  1  6
 23 75  1  0
 24 67  1  0
 24 77  1  0
 25 57  1  0
 26 63  1  0
 27 73  1  0
 28 76  1  0
 29 81  1  0
 30 32  1  6
 30 36  1  0
 31 33  1  1
 31 38  1  0
 32 34  1  0
 33 35  1  0
 34 42  1  0
 34 43  1  0
 35 45  1  0
 35 46  1  0
 37 40  1  0
 37 44  1  1
 39 48  1  1
 39 52  1  0
 41 47  1  0
 41 49  1  0
 44 57  1  0
 47 53  1  0
 48 63  1  0
 50 60  1  1
 50 64  1  0
 51 58  1  0
 51 62  1  1
 54 55  1  0
 54 65  1  0
 54 72  1  0
 55 59  1  0
 56 66  1  0
 56 68  1  0
 59 69  1  0
 60 73  1  0
 61 70  1  0
 61 71  1  0
 62 76  1  0
 65 78  1  0
 66 79  1  6
 67 74  1  1
 67 75  1  0
 69 77  1  0
 71 80  1  0
 74 81  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00803

> <Synonyms>
Colistin

> <Origin>
Drug

> <PreferredName>
Colistin

> <Canonical_Smiles>
CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

> <MMDid>
36038

> <Molecular_Formula>
C52H98N16O13

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
16

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1154.749929

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    2.8660   -4.0000    0.0000 O   0  0
    2.8660   -2.0000    0.0000 N   0  0
    3.7320    0.5000    0.0000 N   0  0
    5.4640    0.5000    0.0000 N   0  0
    6.3300    1.0000    0.0000 N   0  0
    2.0000   -2.5000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    2.8660   -1.0000    0.0000 C   0  0
    2.0000   -3.5000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    3.7320   -0.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    4.5980    2.0000    0.0000 C   0  0
    5.4640    2.5000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    7.1960    2.5000    0.0000 C   0  0
    7.1960    3.5000    0.0000 C   0  0
    8.0620    2.0000    0.0000 C   0  0
    8.0620    4.0000    0.0000 C   0  0
    8.9280    2.5000    0.0000 C   0  0
    8.9280    3.5000    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
  3 11  1  0
  3 12  1  0
  4  5  1  0
  4 12  2  0
  5 15  2  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00805

> <Synonyms>
Minaprine

> <Origin>
Drug

> <PreferredName>
Minaprine

> <Canonical_Smiles>
Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3

> <MMDid>
36039

> <Molecular_Formula>
C17H22N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.179361

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    7.2100    3.3820    0.0000 Cl  0  0
    8.5460    1.8930    0.0000 S   0  0
    6.6350   -1.1650    0.0000 O   0  0
    8.3400    2.8720    0.0000 O   0  0
    8.7520    0.9150    0.0000 O   0  0
    4.6780   -1.5770    0.0000 N   0  0
    4.9890   -0.6260    0.0000 N   0  0
    9.5240    2.0990    0.0000 N   0  0
    5.2620   -2.3820    0.0000 C   0  0
    4.6780   -3.1860    0.0000 C   0  0
    3.7320   -2.8820    0.0000 C   0  0
    3.7320   -1.8820    0.0000 C   0  0
    6.2620   -2.3820    0.0000 C   0  0
    2.8660   -3.3820    0.0000 C   0  0
    2.8660   -1.3820    0.0000 C   0  0
    2.0000   -2.8820    0.0000 C   0  0
    2.0000   -1.8820    0.0000 C   0  0
    5.9670   -0.4200    0.0000 C   0  0
    6.2780    0.5300    0.0000 C   0  0
    7.2570    0.7360    0.0000 C   0  0
    7.5670    1.6870    0.0000 C   0  0
    5.6100    1.2740    0.0000 C   0  0
    6.8990    2.4310    0.0000 C   0  0
    5.9210    2.2250    0.0000 C   0  0
  1 23  1  0
  2  4  2  0
  2  5  2  0
  2  8  1  0
  2 21  1  0
  3 18  2  0
  6  7  1  0
  6  9  1  0
  6 12  1  0
  7 18  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00808

> <Synonyms>
Indapamide

> <Origin>
Drug

> <PreferredName>
Indapamide

> <Canonical_Smiles>
CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N

> <MMDid>
36040

> <Molecular_Formula>
C16H16ClN3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.06009071

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    5.0300   -1.5120    0.0000 O   0  0
    2.4610   -1.2030    0.0000 O   0  0
    3.1330   -3.2720    0.0000 O   0  0
    6.3030   -3.1680    0.0000 O   0  0
    6.3030    2.3190    0.0000 O   0  0
    4.2210    0.0760    0.0000 N   0  0
    5.0300    0.6630    0.0000 N   0  0
    3.7210    1.6140    0.0000 N   0  0
    4.9020    3.3370    0.0000 N   0  0
    3.7210   -2.4630    0.0000 C   0  0  1  0  0  0
    3.4120   -1.5120    0.0000 C   0  0  2  0  0  0
    4.7210   -2.4630    0.0000 C   0  0  1  0  0  0
    4.2210   -0.9240    0.0000 C   0  0  1  0  0  0
    5.3090   -3.2720    0.0000 C   0  0
    3.4120    0.6630    0.0000 C   0  0
    4.7210    1.6140    0.0000 C   0  0
    5.3090    2.4240    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 11  2  1  1
 10  3  1  1
  4 14  1  0
  5 17  2  0
  6  7  1  0
 13  6  1  6
  6 15  1  0
  7 16  2  0
  8 15  2  0
  8 16  1  0
  9 17  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  6
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00811

> <Synonyms>
Ribavirin

> <Origin>
Drug

> <PreferredName>
Ribavirin

> <Canonical_Smiles>
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
36041

> <Molecular_Formula>
C8H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.080771

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    8.0410   -1.2220    0.0000 S   0  0
    3.6640    0.3710    0.0000 S   0  0
    8.5410   -2.0880    0.0000 O   0  0
    7.5410   -2.0880    0.0000 O   0  0
    8.0410    1.7780    0.0000 O   0  0
    6.3090    1.7780    0.0000 O   0  0
    7.1750   -0.7220    0.0000 N   0  0
    5.4430    0.2780    0.0000 N   0  0
    4.4730    1.7720    0.0000 N   0  0
    8.9070   -0.7220    0.0000 C   0  0
    8.9070    0.2780    0.0000 C   0  0
    7.1750    0.2780    0.0000 C   0  0
    8.0410    0.7780    0.0000 C   0  0
    9.8010   -1.2570    0.0000 C   0  0
    6.3090   -1.2220    0.0000 C   0  0
    9.8010    0.8130    0.0000 C   0  0
    6.3090    0.7780    0.0000 C   0  0
   10.7070   -0.7430    0.0000 C   0  0
   10.7070    0.2990    0.0000 C   0  0
    4.5770    0.7780    0.0000 C   0  0
    2.9940    1.1140    0.0000 C   0  0
    3.4940    1.9800    0.0000 C   0  0
    2.0000    1.0100    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 10  1  0
  2 20  1  0
  2 21  1  0
  5 13  2  0
  6 17  1  0
  7 12  1  0
  7 15  1  0
  8 17  1  0
  8 20  1  0
  9 20  2  0
  9 22  1  0
 10 11  2  0
 10 14  1  0
 11 13  1  0
 11 16  1  0
 12 13  1  0
 12 17  2  0
 14 18  2  0
 16 19  2  0
 18 19  1  0
 21 22  2  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00814

> <Synonyms>
Meloxicam

> <Origin>
Drug

> <PreferredName>
Meloxicam

> <Canonical_Smiles>
CN1\C(=C(\O)/Nc2ncc(C)s2)\C(=O)c3ccccc3S1(=O)=O

> <MMDid>
36042

> <Molecular_Formula>
C14H13N3O4S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.034749

$$$$

  SciTegic01210910592D

 29 34  0  0  1  0            999 V2000
    8.8370    0.6380    0.0000 O   0  0
    5.3130    2.6720    0.0000 O   0  0
    3.3940    3.6130    0.0000 O   0  0
    2.0000    2.8080    0.0000 O   0  0
    6.2010    1.1410    0.0000 N   0  0
    4.5980   -1.0260    0.0000 N   0  0
    7.9850    2.1890    0.0000 N   0  0
    7.0670    0.6410    0.0000 C   0  0  2  0  0  0
    5.3350    0.6410    0.0000 C   0  0  1  0  0  0
    7.0670   -0.3590    0.0000 C   0  0
    5.3350   -0.3590    0.0000 C   0  0
    6.2010   -0.8590    0.0000 C   0  0
    7.9770    1.1480    0.0000 C   0  0
    5.9920   -1.8310    0.0000 C   0  0
    6.1850    2.1820    0.0000 C   0  0
    4.4690    1.1410    0.0000 C   0  0
    7.0830    2.7100    0.0000 C   0  0
    5.0030   -1.9340    0.0000 C   0  0
    6.6130   -2.6600    0.0000 C   0  0
    4.4690    2.1410    0.0000 C   0  0
    3.6030    0.6410    0.0000 C   0  0
    4.5670   -2.8730    0.0000 C   0  0
    8.8530    2.6860    0.0000 C   0  0
    3.6030    2.6410    0.0000 C   0  0
    6.1980   -3.6080    0.0000 C   0  0
    2.7370    1.1410    0.0000 C   0  0
    5.1680   -3.7160    0.0000 C   0  0
    2.7370    2.1410    0.0000 C   0  0
    2.4050    3.7160    0.0000 C   0  0
  1 13  2  0
  2 15  2  0
  3 24  1  0
  3 29  1  0
  4 28  1  0
  4 29  1  0
  5  8  1  0
  5  9  1  0
  5 15  1  0
  6 11  1  0
  6 18  1  0
  7 13  1  0
  7 17  1  0
  7 23  1  0
  8 10  1  1
  8 13  1  0
  9 11  1  0
  9 16  1  1
 10 12  1  0
 11 12  2  0
 12 14  1  0
 14 18  2  0
 14 19  1  0
 15 17  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 19 25  2  0
 20 24  1  0
 21 26  2  0
 22 27  2  0
 24 28  2  0
 25 27  1  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00820

> <Synonyms>
Tadalafil

> <Origin>
Drug

> <PreferredName>
Tadalafil

> <Canonical_Smiles>
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O

> <MMDid>
36043

> <Molecular_Formula>
C22H19N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.137557

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.0000   -0.2500    0.0000 O   0  0
    3.7320    2.7500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 N   0  0
    2.8660    1.2500    0.0000 N   0  0
    5.5440    1.5550    0.0000 N   0  0
    5.5440   -0.0550    0.0000 N   0  0
    3.7320   -1.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    6.1280    0.7500    0.0000 C   0  0
  1 11  2  0
  2 12  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4 11  1  0
  4 12  1  0
  5 10  1  0
  5 14  1  0
  6  8  1  0
  6 14  2  0
  7  9  1  0
  8 10  2  0
  9 13  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00824

> <Synonyms>
Enprofylline

> <Origin>
Drug

> <PreferredName>
Enprofylline

> <Canonical_Smiles>
CCCN1C(=O)NC(=O)c2[nH]cnc12

> <MMDid>
36044

> <Molecular_Formula>
C8H10N4O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.080376

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    2.0000    0.9750    0.0000 Cl  0  0
    3.7320   -1.0250    0.0000 S   0  0
    6.3120    1.1870    0.0000 O   0  0
    7.5390   -0.0160    0.0000 O   0  0
    2.8660    2.4750    0.0000 O   0  0
    4.5980    2.4750    0.0000 O   0  0
    4.5980    0.4750    0.0000 N   0  0
    6.3120   -1.2380    0.0000 N   0  0
    7.7230   -2.6550    0.0000 N   0  0
    4.5980   -0.5250    0.0000 C   0  0  1  0  0  0
    5.6060   -0.5300    0.0000 C   0  0  1  0  0  0
    5.6060    0.4790    0.0000 C   0  0
    3.7320    0.9750    0.0000 C   0  0
    2.8660   -0.5250    0.0000 C   0  0
    2.8660    0.4750    0.0000 C   0  0
    7.2780   -0.9810    0.0000 C   0  0
    7.9840   -1.6900    0.0000 C   0  0
    3.7320    1.9750    0.0000 C   0  0
    8.9510   -1.4330    0.0000 C   0  0
    9.2110   -0.4680    0.0000 C   0  0
    9.6560   -2.1420    0.0000 C   0  0
   10.1780   -0.2110    0.0000 C   0  0
   10.6230   -1.8850    0.0000 C   0  0
   10.8840   -0.9190    0.0000 C   0  0
  1 15  1  0
 10  2  1  1
  2 14  1  0
  3 12  2  0
  4 16  2  0
  5 18  1  0
  6 18  2  0
  7 10  1  0
  7 12  1  0
  7 13  1  0
 11  8  1  1
  8 16  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 13 15  2  0
 13 18  1  0
 14 15  1  0
 16 17  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00833

> <Synonyms>
Cefaclor

> <Origin>
Drug

> <PreferredName>
Cefaclor

> <Canonical_Smiles>
NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3

> <MMDid>
36045

> <Molecular_Formula>
C15H14ClN3O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.03935571

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
    2.0000    1.0950    0.0000 Cl  0  0
    7.1960   -3.9050    0.0000 F   0  0
    3.7320   -1.9050    0.0000 O   0  0
    8.9280    2.0950    0.0000 O   0  0
    6.3300   -0.4050    0.0000 N   0  0
    8.0620    3.5950    0.0000 N   0  0
    6.3300    0.5950    0.0000 C   0  0
    7.1960    1.0950    0.0000 C   0  0
    5.4640   -0.9050    0.0000 C   0  0
    7.1960    2.0950    0.0000 C   0  0
    5.4640   -1.9050    0.0000 C   0  0
    4.5980   -0.4050    0.0000 C   0  0
    6.3300   -2.4050    0.0000 C   0  0
    4.5980   -2.4050    0.0000 C   0  0
    3.7320   -0.9050    0.0000 C   0  0
    4.5980    0.5950    0.0000 C   0  0
    8.0620    2.5950    0.0000 C   0  0
    6.3300   -3.4050    0.0000 C   0  0
    4.5980   -3.4050    0.0000 C   0  0
    2.8660   -0.4050    0.0000 C   0  0
    3.7320    1.0950    0.0000 C   0  0
    5.4640   -3.9050    0.0000 C   0  0
    2.8660    0.5950    0.0000 C   0  0
  1 23  1  0
  2 18  1  0
  3 14  2  0
  4 17  2  0
  5  7  1  0
  5  9  1  0
  6 17  1  0
  7  8  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 17  1  0
 11 13  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 18 22  1  0
 19 22  2  0
 20 23  2  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00837

> <Synonyms>
Progabide

> <Origin>
Drug

> <PreferredName>
Progabide

> <Canonical_Smiles>
NC(=O)CCCN\C(=C\1/C=C(F)C=CC1=O)\c2ccc(Cl)cc2

> <MMDid>
36046

> <Molecular_Formula>
C17H16ClFN2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.08843391

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    5.0180   -0.4590    0.0000 Cl  0  0
    5.6490   -4.2940    0.0000 F   0  0
    4.7950    0.2750    0.0000 O   0  0
    7.9820    1.7750    0.0000 O   0  0
    9.9390    2.1870    0.0000 O   0  0
    2.0000   -3.2770    0.0000 O   0  0
   11.5860    1.6490    0.0000 O   0  0
    7.3930   -0.2250    0.0000 C   0  0  1  0  0  0
    7.3930   -1.2250    0.0000 C   0  0  2  0  0  0
    6.5270   -1.7250    0.0000 C   0  0  1  0  0  0
    5.6610   -1.2250    0.0000 C   0  0  1  0  0  0
    8.3390    0.0800    0.0000 C   0  0  2  0  0  0
    8.3390   -1.5300    0.0000 C   0  0
    6.5270    0.2750    0.0000 C   0  0
    8.9230   -0.7250    0.0000 C   0  0  1  0  0  0
    5.6610   -0.2250    0.0000 C   0  0  2  0  0  0
    4.7510   -1.7320    0.0000 C   0  0  1  0  0  0
    6.5430   -2.7660    0.0000 C   0  0
    7.3930    0.7750    0.0000 C   0  0
    5.6450   -3.2940    0.0000 C   0  0  1  0  0  0
    4.7430   -2.7730    0.0000 C   0  0
    8.6500    1.0300    0.0000 C   0  0
    9.9230   -0.7250    0.0000 C   0  0
    4.4160   -0.7900    0.0000 C   0  0
    3.8240   -1.1680    0.0000 C   0  0
    3.8080   -3.3230    0.0000 C   0  0
    9.6280    1.2360    0.0000 C   0  0
    2.8760   -1.6960    0.0000 C   0  0
    2.8680   -2.7810    0.0000 C   0  0
   10.9180    2.3930    0.0000 C   0  0
   11.2280    3.3440    0.0000 C   0  0
   10.2780    3.6540    0.0000 C   0  0
   12.1790    3.0330    0.0000 C   0  0
   11.5390    4.2940    0.0000 C   0  0
 11  1  1  6
 20  2  1  6
 16  3  1  1
  4 22  2  0
  5 27  1  0
  5 30  1  0
  6 29  2  0
  7 30  2  0
  8  9  1  0
  8 12  1  0
  8 14  1  6
  8 19  1  1
  9 10  1  0
  9 13  1  1
 10 11  1  0
 10 18  1  6
 11 16  1  0
 11 17  1  0
 12 15  1  0
 12 22  1  1
 13 15  1  0
 14 16  1  0
 15 23  1  6
 17 21  1  0
 17 24  1  1
 17 25  1  6
 18 20  1  0
 20 21  1  0
 21 26  2  0
 22 27  1  0
 25 28  2  0
 26 29  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00838

> <Synonyms>
Clocortolone

> <Origin>
Drug

> <PreferredName>
Clocortolone

> <Canonical_Smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C

> <MMDid>
36047

> <Molecular_Formula>
C27H36ClFO5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.22353091

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    5.4640   -1.5950    0.0000 S   0  0
    5.4640    0.4050    0.0000 O   0  0
    4.9640   -0.7290    0.0000 O   0  0
    5.9640   -2.4610    0.0000 O   0  0
    7.1960    1.4050    0.0000 N   0  0
    7.1960    0.4050    0.0000 N   0  0
    6.3300   -1.0950    0.0000 N   0  0
    6.6960    3.5950    0.0000 C   0  0
    7.6960    3.5950    0.0000 C   0  0
    6.0730    2.8140    0.0000 C   0  0
    8.3200    2.8140    0.0000 C   0  0
    6.2950    1.8390    0.0000 C   0  0
    8.0970    1.8390    0.0000 C   0  0
    6.3300   -0.0950    0.0000 C   0  0
    4.5980   -2.0950    0.0000 C   0  0
    3.7320   -1.5950    0.0000 C   0  0
    4.5980   -3.0950    0.0000 C   0  0
    2.8660   -3.0950    0.0000 C   0  0
    2.8660   -2.0950    0.0000 C   0  0
    3.7320   -3.5950    0.0000 C   0  0
    2.0000   -3.5950    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 15  1  0
  2 14  2  0
  5  6  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 15 16  2  0
 15 17  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00839

> <Synonyms>
Tolazamide

> <Origin>
Drug

> <PreferredName>
Tolazamide

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2

> <MMDid>
36048

> <Molecular_Formula>
C14H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.130363

$$$$

  SciTegic01210910592D

 26 31  0  0  1  0            999 V2000
    2.2310    0.0530    0.0000 O   0  0
    5.1560   -1.7170    0.0000 O   0  0
    2.0000   -2.4020    0.0000 O   0  0
    2.0000    2.4020    0.0000 O   0  0
    6.1610   -0.9510    0.0000 N   0  0
    3.6900   -0.4760    0.0000 C   0  0  1  0  0  0
    4.5130   -0.9510    0.0000 C   0  0  1  0  0  0
    5.3370   -0.4760    0.0000 C   0  0  1  0  0  0
    2.8660   -0.9510    0.0000 C   0  0
    4.2390    0.2220    0.0000 C   0  0
    3.6900    0.4760    0.0000 C   0  0
    4.5130   -1.9020    0.0000 C   0  0
    2.8660   -1.9020    0.0000 C   0  0  2  0  0  0
    5.3370    0.4760    0.0000 C   0  0
    5.5920    0.2220    0.0000 C   0  0
    3.6900   -2.3780    0.0000 C   0  0
    4.5130    0.9510    0.0000 C   0  0
    2.8660    0.9510    0.0000 C   0  0
    6.8420   -1.6830    0.0000 C   0  0
    7.8160   -1.4590    0.0000 C   0  0
    4.5130    1.9020    0.0000 C   0  0
    8.6640   -1.9900    0.0000 C   0  0
    8.3470   -0.6120    0.0000 C   0  0
    2.8660    1.9020    0.0000 C   0  0
    9.1950   -1.1430    0.0000 C   0  0
    3.6900    2.3780    0.0000 C   0  0
  1  9  1  0
  1 18  1  0
  7  2  1  1
 13  3  1  6
  4 24  1  0
  5  8  1  0
  5 15  1  0
  5 19  1  0
  6  7  1  0
  6  9  1  0
  6 10  1  1
  6 11  1  6
  7  8  1  0
  7 12  1  6
  8 14  1  1
  9 13  1  0
 10 15  1  0
 11 17  2  0
 11 18  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 17 21  1  0
 18 24  2  0
 19 20  1  0
 20 22  1  0
 20 23  1  0
 21 26  2  0
 22 25  1  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00844

> <Synonyms>
Nalbuphine

> <Origin>
Drug

> <PreferredName>
Nalbuphine

> <Canonical_Smiles>
O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c45

> <MMDid>
36049

> <Molecular_Formula>
C21H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.194009

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
    2.9440   -0.8090    0.0000 F   0  0
    9.0590   -1.0580    0.0000 O   0  0
    8.4070   -2.5190    0.0000 O   0  0
    6.4740    2.2160    0.0000 O   0  0
    8.7830    0.6300    0.0000 O   0  0
   10.6090   -0.1850    0.0000 O   0  0
    2.0000    2.8600    0.0000 O   0  0
    7.3400   -0.2840    0.0000 C   0  0  1  0  0  0
    6.4740   -0.7840    0.0000 C   0  0  2  0  0  0
    5.6080   -0.2840    0.0000 C   0  0  1  0  0  0
    8.0770   -0.9520    0.0000 C   0  0  1  0  0  0
    5.6080    0.7160    0.0000 C   0  0  2  0  0  0
    6.6830   -1.7560    0.0000 C   0  0
    7.6720   -1.8590    0.0000 C   0  0  1  0  0  0
    7.3400    0.7160    0.0000 C   0  0
    6.4740    1.2160    0.0000 C   0  0  2  0  0  0
    4.7140    1.2500    0.0000 C   0  0  2  0  0  0
    4.7140   -0.8190    0.0000 C   0  0
    8.2060    0.2160    0.0000 C   0  0
    3.8080    0.7360    0.0000 C   0  0
    3.8080   -0.3050    0.0000 C   0  0  1  0  0  0
    8.8860   -0.3640    0.0000 C   0  0
    9.2630   -2.0250    0.0000 C   0  0
    4.7390    2.3350    0.0000 C   0  0
    5.5840    1.7430    0.0000 C   0  0
    3.8080    2.8920    0.0000 C   0  0
    2.8640    1.2720    0.0000 C   0  0
    9.8000   -0.7720    0.0000 C   0  0
    9.7620   -2.8920    0.0000 C   0  0
   10.2420   -1.8180    0.0000 C   0  0
    2.8640    2.3560    0.0000 C   0  0
 21  1  1  6
 11  2  1  6
  2 23  1  0
 14  3  1  6
  3 23  1  0
 16  4  1  1
  5 22  2  0
  6 28  1  0
  7 31  2  0
  8  9  1  0
  8 11  1  0
  8 15  1  6
  8 19  1  1
  9 10  1  0
  9 13  1  1
 12 10  1  1
 10 18  1  6
 11 14  1  0
 11 22  1  1
 12 16  1  0
 12 17  1  0
 13 14  1  0
 15 16  1  0
 17 20  1  0
 17 24  1  6
 17 25  1  1
 18 21  1  0
 20 21  1  0
 20 27  2  0
 22 28  1  0
 23 29  1  0
 23 30  1  0
 24 26  1  0
 26 31  1  0
 27 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00846

> <Synonyms>
Flurandrenolide

> <Origin>
Drug

> <PreferredName>
Flurandrenolide

> <Canonical_Smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
36050

> <Molecular_Formula>
C24H33FO6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.2261182

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    5.3310    1.2170    0.0000 O   0  0
    2.7430   -0.9220    0.0000 N   0  0
    3.6940   -1.2310    0.0000 N   0  0
    4.4370   -0.5620    0.0000 N   0  0
    5.6970   -1.8220    0.0000 N   0  0
    7.0060   -0.8710    0.0000 N   0  0
    7.0630    1.2170    0.0000 N   0  0
    5.3880   -0.8710    0.0000 C   0  0
    6.1970   -0.2830    0.0000 C   0  0
    2.5350    0.0560    0.0000 C   0  0
    2.0000   -1.5910    0.0000 C   0  0
    6.1970    0.7170    0.0000 C   0  0
    6.6970   -1.8220    0.0000 C   0  0
  1 12  2  0
  2  3  1  0
  2 10  1  0
  2 11  1  0
  3  4  1  0
  4  8  2  0
  5  8  1  0
  5 13  2  0
  6  9  2  0
  6 13  1  0
  7 12  1  0
  8  9  1  0
  9 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00851

> <Synonyms>
Dacarbazine

> <Origin>
Drug

> <PreferredName>
Dacarbazine

> <Canonical_Smiles>
CN(C)N\N=C\1/N=CN=C1C(=O)N

> <MMDid>
36051

> <Molecular_Formula>
C6H10N6O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.091609

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    6.3300    0.6660    0.0000 N   0  0
    7.1960    1.1660    0.0000 C   0  0
    7.1960    2.1660    0.0000 C   0  0
    8.0620    2.6660    0.0000 C   0  0
    8.0620    3.6660    0.0000 C   0  0
    2.8660   -3.3340    0.0000 C   0  0
    6.3300   -0.3340    0.0000 C   0  0
    6.3300    2.6660    0.0000 C   0  0
    8.9560    2.1310    0.0000 C   0  0
    5.4640    1.1660    0.0000 C   0  0
    7.1960    4.1660    0.0000 C   0  0
    6.3300    3.6660    0.0000 C   0  0
    8.9560    4.2000    0.0000 C   0  0
    2.3660   -2.4680    0.0000 C   0  0
    3.3660   -4.2000    0.0000 C   0  0
    2.0000   -3.8340    0.0000 C   0  0
    5.4640   -0.8340    0.0000 C   0  0
    9.8620    2.6450    0.0000 C   0  0
    9.8620    3.6860    0.0000 C   0  0
    3.7320   -2.8340    0.0000 C   0  0
    5.4640   -1.8340    0.0000 C   0  0
    4.5980   -2.3340    0.0000 C   0  0
  1  2  1  0
  1  7  1  0
  1 10  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  1  0
  4  9  2  0
  5 11  1  0
  5 13  2  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  6 20  1  0
  7 17  1  0
  8 12  1  0
  9 18  1  0
 11 12  2  0
 13 19  1  0
 17 21  2  0
 18 19  2  0
 20 22  3  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00857

> <Synonyms>
Terbinafine

> <Origin>
Drug

> <PreferredName>
Terbinafine

> <Canonical_Smiles>
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12

> <MMDid>
36052

> <Molecular_Formula>
C21H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.198699

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    6.3300   -0.5000    0.0000 S   0  0
    6.8300   -1.3660    0.0000 O   0  0
    5.8300    0.3660    0.0000 O   0  0
    9.7940    1.5000    0.0000 O   0  0
   10.6600   -3.0000    0.0000 O   0  0
    5.4640   -1.0000    0.0000 N   0  0
    3.7320   -2.0000    0.0000 N   0  0
   11.5260   -0.5000    0.0000 N   0  0
   10.6600    0.0000    0.0000 N   0  0
    9.7940   -1.5000    0.0000 N   0  0
   13.0560   -1.0000    0.0000 N   0  0
    4.5980   -0.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    7.1960    0.0000    0.0000 C   0  0
    2.0000   -2.0000    0.0000 C   0  0
    8.0620   -0.5000    0.0000 C   0  0
    7.1960    1.0000    0.0000 C   0  0
    8.9280    0.0000    0.0000 C   0  0
    8.9280    1.0000    0.0000 C   0  0
    9.7940   -0.5000    0.0000 C   0  0
    8.0620    1.5000    0.0000 C   0  0
   12.4720   -0.1950    0.0000 C   0  0
   11.5260   -1.5000    0.0000 C   0  0
   12.7830    0.7550    0.0000 C   0  0
   12.4720   -1.8050    0.0000 C   0  0
   10.6600   -2.0000    0.0000 C   0  0
   13.7620    0.9620    0.0000 C   0  0
   12.7830   -2.7550    0.0000 C   0  0
   14.0720    1.9120    0.0000 C   0  0
    9.7940    2.5000    0.0000 C   0  0
   10.6600    3.0000    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1 17  1  0
  4 22  1  0
  4 33  1  0
  5 29  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8  9  1  0
  8 25  1  0
  8 26  1  0
  9 23  1  0
 10 23  2  0
 10 29  1  0
 11 25  2  0
 11 28  1  0
 12 14  1  0
 13 15  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 19 21  1  0
 20 24  2  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 30 32  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00862

> <Synonyms>
Vardenafil

> <Origin>
Drug

> <PreferredName>
Vardenafil

> <Canonical_Smiles>
CCCc1nc(C)c2C(=O)N=C(Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4

> <MMDid>
36053

> <Molecular_Formula>
C23H32N6O4S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.220575

$$$$

  SciTegic01210910592D

 57 60  0  0  1  0            999 V2000
    7.2460   -2.7360    0.0000 O   0  0
    5.4990   -3.7450    0.0000 O   0  0
    4.6080   -3.1590    0.0000 O   0  0
    7.1730   -1.8940    0.0000 O   0  0
    6.7980   -0.1990    0.0000 O   0  0
    9.8960    3.4360    0.0000 O   0  0
    8.6360   -1.7960    0.0000 O   0  0
    8.1640    4.4350    0.0000 O   0  0
   10.2620   -1.1990    0.0000 O   0  0
    5.2900    1.5350    0.0000 O   0  0
    7.6640    0.3010    0.0000 O   0  0
    4.3590    3.5080    0.0000 O   0  0
    9.3960   -0.6990    0.0000 N   0  0
    6.3800   -2.2360    0.0000 C   0  0  1  0  0  0
    8.1240   -3.2520    0.0000 C   0  0  2  0  0  0
    6.3690   -3.2520    0.0000 C   0  0  2  0  0  0
    7.2460   -3.7630    0.0000 C   0  0
    8.1130   -2.2360    0.0000 C   0  0  2  0  0  0
    5.5140   -2.7360    0.0000 C   0  0  2  0  0  0
    4.5480   -2.4770    0.0000 C   0  0
    4.2900   -1.5110    0.0000 C   0  0  2  0  0  0
    8.9940   -3.7450    0.0000 C   0  0
    8.1640    1.4350    0.0000 C   0  0  1  0  0  0
    8.9790   -2.7360    0.0000 C   0  0
    9.0300    1.9350    0.0000 C   0  0
    7.2980    1.9350    0.0000 C   0  0
    9.0300    2.9350    0.0000 C   0  0  2  0  0  0
    8.1640    3.4350    0.0000 C   0  0  1  0  0  0
    7.2980    2.9350    0.0000 C   0  0
    8.5300   -0.1990    0.0000 C   0  0  1  0  0  0
    4.9970   -0.8040    0.0000 C   0  0
    9.3960   -1.6990    0.0000 C   0  0
    6.7980    0.8010    0.0000 C   0  0  1  0  0  0
    8.5300    0.8010    0.0000 C   0  0
   10.2620   -0.1990    0.0000 C   0  0
    8.1640    0.4350    0.0000 C   0  0
    5.9320    1.3010    0.0000 C   0  0  1  0  0  0
    9.3960    1.3010    0.0000 C   0  0
   10.2620    0.8010    0.0000 C   0  0
    7.2980   -0.0650    0.0000 C   0  0
    3.5830   -0.8040    0.0000 C   0  0
    5.9320    2.3010    0.0000 C   0  0  2  0  0  0
    7.6640   -0.6990    0.0000 C   0  0
    4.2900   -0.0970    0.0000 C   0  0
    5.4910   -4.7450    0.0000 C   0  0
    4.5210   -4.1550    0.0000 C   0  0
    5.0660    2.8010    0.0000 C   0  0
    6.5750    2.0670    0.0000 C   0  0
    3.8410    1.5760    0.0000 C   0  0  2  0  0  0
    6.4330   -0.5650    0.0000 C   0  0
    4.5480    0.8690    0.0000 C   0  0
    4.1000    2.5420    0.0000 C   0  0
    3.5830    0.6100    0.0000 C   0  0
    3.4190    2.4820    0.0000 C   0  0
    9.8960    4.4360    0.0000 C   0  0
    2.4230    2.5700    0.0000 C   0  0
    2.0000    3.4760    0.0000 C   0  0
 14  1  1  1
  1 18  1  0
 16  2  1  6
  2 45  1  0
 19  3  1  1
  3 46  1  0
 18  4  1  6
  5 33  1  0
  5 43  1  0
 27  6  1  6
  6 55  1  0
  7 24  2  0
 28  8  1  1
  9 32  2  0
 10 42  1  0
 11 43  2  0
 12 52  2  0
 13 30  1  0
 13 32  1  0
 13 35  1  0
 14 16  1  0
 14 19  1  0
 15 17  1  0
 15 18  1  0
 15 22  1  6
 16 17  1  0
 18 24  1  1
 19 20  1  0
 20 21  1  0
 21 31  1  0
 21 41  1  1
 23 25  1  0
 23 26  1  0
 23 36  1  6
 24 32  1  0
 25 27  1  0
 26 29  1  0
 27 28  1  0
 28 29  1  0
 30 34  1  6
 30 43  1  0
 31 44  1  0
 33 37  1  0
 33 40  1  1
 34 38  1  0
 35 39  1  0
 36 40  2  0
 37 42  1  1
 37 48  1  0
 38 39  1  0
 40 50  1  0
 42 47  1  1
 44 51  2  0
 44 53  1  0
 47 52  1  0
 49 51  1  0
 49 52  1  0
 49 54  1  1
 54 56  1  0
 56 57  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00864

> <Synonyms>
Tacrolimus

> <Origin>
Drug

> <PreferredName>
Tacrolimus

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](CC[C@H]1O)C=C(C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC

> <MMDid>
36054

> <Molecular_Formula>
C44H69NO12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.481979

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    3.7320    1.8170    0.0000 S   0  0
    5.5440    1.6220    0.0000 S   0  0
    7.1280    0.8170    0.0000 S   0  0
    4.2320    2.6830    0.0000 O   0  0
    3.2320    2.6830    0.0000 O   0  0
    7.1280    1.8170    0.0000 O   0  0
    7.1280   -0.1830    0.0000 O   0  0
    3.7320   -1.1830    0.0000 N   0  0
    8.1280    0.8170    0.0000 N   0  0
    2.8660    1.3170    0.0000 C   0  0
    3.7320   -0.1830    0.0000 C   0  0
    2.8660    0.3170    0.0000 C   0  0
    4.5980    0.3170    0.0000 C   0  0
    4.5980    1.3170    0.0000 C   0  0
    2.0000    1.8170    0.0000 C   0  0
    5.5440    0.0120    0.0000 C   0  0
    6.1280    0.8170    0.0000 C   0  0
    2.8660   -1.6830    0.0000 C   0  0
    2.8660   -2.6830    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1 10  1  0
  1 14  1  0
  2 14  1  0
  2 17  1  0
  3  6  2  0
  3  7  2  0
  3  9  1  0
  3 17  1  0
  8 11  1  0
  8 18  1  0
 10 12  1  0
 10 15  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 16  1  0
 16 17  2  0
 18 19  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00869
DB04507

> <Synonyms>
Dorzolamide
(4s-Trans)-4-(Ethylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

> <Origin>
Drug
Drug

> <PreferredName>
Dorzolamide

> <Canonical_Smiles>
CCNC1CC(C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
36055

> <Molecular_Formula>
C10H16N2O4S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.027221

$$$$

  SciTegic01210910592D

 38 43  0  0  0  0            999 V2000
    2.9520   -0.8400    0.0000 O   0  0
    4.7710    3.3660    0.0000 O   0  0
    4.3830   -1.8160    0.0000 N   0  0
    6.4690   -4.2930    0.0000 N   0  0
    5.0190   -4.9910    0.0000 N   0  0
    6.2020    2.3900    0.0000 N   0  0
    6.0060   -2.5980    0.0000 C   0  0
    5.3830   -1.8160    0.0000 C   0  0
    5.7840   -3.5720    0.0000 C   0  0
    4.8830   -4.0060    0.0000 C   0  0
    3.7600   -2.5980    0.0000 C   0  0
    3.9820   -3.5720    0.0000 C   0  0
    5.9970   -5.1680    0.0000 C   0  0
    3.9490   -0.9150    0.0000 C   0  0
    2.7690   -2.2750    0.0000 C   0  0
    3.2300   -4.2930    0.0000 C   0  0
    4.5120   -0.0890    0.0000 C   0  0
    2.0000   -2.9780    0.0000 C   0  0
    2.2320   -3.9930    0.0000 C   0  0
    6.4310   -6.0690    0.0000 C   0  0
    4.0790    0.8120    0.0000 C   0  0
    5.5100   -0.1630    0.0000 C   0  0
    5.6390    1.5640    0.0000 C   0  0
    4.6420    1.6390    0.0000 C   0  0
    6.0730    0.6630    0.0000 C   0  0
    6.3320    4.1170    0.0000 C   0  0
    5.8980    5.0180    0.0000 C   0  0
    5.7680    3.2910    0.0000 C   0  0
    4.9010    5.0930    0.0000 C   0  0
    7.3290    4.0430    0.0000 C   0  0
    6.4610    5.8450    0.0000 C   0  0
    7.8920    4.8690    0.0000 C   0  0
    7.4580    5.7700    0.0000 C   0  0
    4.3370    4.2670    0.0000 C   0  0
    4.4670    5.9940    0.0000 C   0  0
    3.3400    4.3420    0.0000 C   0  0
    3.4700    6.0690    0.0000 C   0  0
    2.9060    5.2420    0.0000 C   0  0
  1 14  2  0
  2 28  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  4  9  1  0
  4 13  1  0
  5 10  1  0
  5 13  2  0
  6 23  1  0
  6 28  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 12  1  0
 11 12  2  0
 11 15  1  0
 12 16  1  0
 13 20  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 17 21  2  0
 17 22  1  0
 18 19  1  0
 21 24  1  0
 22 25  2  0
 23 24  2  0
 23 25  1  0
 26 27  2  0
 26 28  1  0
 26 30  1  0
 27 29  1  0
 27 31  1  0
 29 34  2  0
 29 35  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00872

> <Synonyms>
Conivaptan

> <Origin>
Drug

> <PreferredName>
Conivaptan

> <Canonical_Smiles>
Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc26)[nH]1

> <MMDid>
36056

> <Molecular_Formula>
C32H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.205576

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   11.5020   -1.1940    0.0000 Cl  0  0
    8.0320    1.1720    0.0000 O   0  0
    4.7950    0.4150    0.0000 O   0  0
    9.9200   -0.4870    0.0000 O   0  0
    9.7420    1.2360    0.0000 O   0  0
    7.5000    2.8200    0.0000 O   0  0
    2.0000   -3.1370    0.0000 O   0  0
    9.1930    2.4570    0.0000 O   0  0
    7.3930   -0.0850    0.0000 C   0  0  1  0  0  0
    7.3930   -1.0850    0.0000 C   0  0  2  0  0  0
    6.5270   -1.5850    0.0000 C   0  0  1  0  0  0
    5.6610   -1.0850    0.0000 C   0  0  2  0  0  0
    8.3390    0.2200    0.0000 C   0  0  1  0  0  0
    6.5270    0.4150    0.0000 C   0  0
    5.6610   -0.0850    0.0000 C   0  0  2  0  0  0
    8.3390   -1.3890    0.0000 C   0  0
    4.7510   -1.5920    0.0000 C   0  0  1  0  0  0
    8.9230   -0.5850    0.0000 C   0  0
    6.5430   -2.6260    0.0000 C   0  0
    7.3930    0.9150    0.0000 C   0  0
    5.6450   -3.1540    0.0000 C   0  0
    4.7430   -2.6330    0.0000 C   0  0
    9.3340    0.3230    0.0000 C   0  0
    4.7590   -0.5920    0.0000 C   0  0
    3.8240   -1.0280    0.0000 C   0  0
    3.8080   -3.1830    0.0000 C   0  0
    2.8760   -1.5550    0.0000 C   0  0
    2.8680   -2.6400    0.0000 C   0  0
    8.2420    2.1490    0.0000 C   0  0
   10.9150   -0.3840    0.0000 C   0  0
    6.5480    2.5120    0.0000 C   0  0
    5.8060    3.1830    0.0000 C   0  0
  1 30  1  0
 13  2  1  6
  2 29  1  0
 15  3  1  1
  4 23  1  0
  4 30  1  0
  5 23  2  0
  6 29  1  0
  6 31  1  0
  7 28  2  0
  8 29  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  6
  9 20  1  1
 10 11  1  0
 10 16  1  1
 12 11  1  1
 11 19  1  6
 12 15  1  0
 12 17  1  0
 13 18  1  0
 13 23  1  1
 14 15  1  0
 16 18  1  0
 17 22  1  0
 17 24  1  1
 17 25  1  6
 19 21  1  0
 21 22  1  0
 22 26  2  0
 25 27  2  0
 26 28  1  0
 27 28  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00873

> <Synonyms>
Loteprednol Etabonate

> <Origin>
Drug

> <PreferredName>
Loteprednol Etabonate

> <Canonical_Smiles>
CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)OCCl

> <MMDid>
36057

> <Molecular_Formula>
C24H31ClO7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.17583271

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1960   -4.2930    0.0000 S   0  0
   10.2230   -1.4040    0.0000 F   0  0
   11.2300   -3.1330    0.0000 F   0  0
   11.5900   -1.7650    0.0000 F   0  0
    2.0000    3.7070    0.0000 O   0  0
    5.4640    0.7070    0.0000 N   0  0
    3.7320    1.7070    0.0000 N   0  0
    5.4640    1.7070    0.0000 C   0  0
    4.5980    0.2070    0.0000 C   0  0
    4.5980    2.2070    0.0000 C   0  0
    3.7320    0.7070    0.0000 C   0  0
    6.3300    0.2070    0.0000 C   0  0
    2.8660    2.2070    0.0000 C   0  0
    6.3300   -0.7930    0.0000 C   0  0
    2.8660    3.2070    0.0000 C   0  0
    7.1960   -1.2930    0.0000 C   0  0
    7.1960   -2.2930    0.0000 C   0  0
    8.0620   -2.7930    0.0000 C   0  0
    6.3300   -2.7930    0.0000 C   0  0
    8.0620   -3.7930    0.0000 C   0  0
    6.3300   -3.7930    0.0000 C   0  0
    8.9560   -2.2580    0.0000 C   0  0
    5.4360   -2.2580    0.0000 C   0  0
    9.8620   -2.7720    0.0000 C   0  0
    8.9560   -4.3270    0.0000 C   0  0
    5.4360   -4.3270    0.0000 C   0  0
    9.8620   -3.8140    0.0000 C   0  0
    4.5300   -2.7720    0.0000 C   0  0
    4.5300   -3.8140    0.0000 C   0  0
   10.7260   -2.2680    0.0000 C   0  0
  1 20  1  0
  1 21  1  0
  2 30  1  0
  3 30  1  0
  4 30  1  0
  5 15  1  0
  6  8  1  0
  6  9  1  0
  6 12  1  0
  7 10  1  0
  7 11  1  0
  7 13  1  0
  8 10  1  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  2  0
 18 22  1  0
 19 21  2  0
 19 23  1  0
 20 25  1  0
 21 26  1  0
 22 24  2  0
 23 28  2  0
 24 27  1  0
 24 30  1  0
 25 27  2  0
 26 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00875

> <Synonyms>
Flupenthixol

> <Origin>
Drug

> <PreferredName>
Flupenthixol

> <Canonical_Smiles>
OCCN1CCN(CCC=C2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <MMDid>
36058

> <Molecular_Formula>
C23H25F3N2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.1639686

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    7.7720   -1.7280    0.0000 S   0  0
    7.4990   -0.6680    0.0000 O   0  0
    6.3400    0.6190    0.0000 O   0  0
    2.0000   -4.3340    0.0000 O   0  0
    3.7320   -4.3340    0.0000 O   0  0
    3.7320    0.6660    0.0000 N   0  0
    4.8150    1.8680    0.0000 N   0  0
    3.8370    1.6600    0.0000 C   0  0
    3.0930    2.3290    0.0000 C   0  0
    3.3010    3.3070    0.0000 C   0  0
    2.8660    0.1660    0.0000 C   0  0
    4.6460    0.2590    0.0000 C   0  0
    2.5580    3.9760    0.0000 C   0  0
    2.8660   -0.8340    0.0000 C   0  0
    5.3150    1.0020    0.0000 C   0  0
    4.8540   -0.7190    0.0000 C   0  0
    5.8050   -1.0280    0.0000 C   0  0
    2.7660    4.9540    0.0000 C   0  0
    2.0000   -1.3340    0.0000 C   0  0
    3.7320   -1.3340    0.0000 C   0  0
    6.0120   -2.0070    0.0000 C   0  0
    2.0000   -2.3340    0.0000 C   0  0
    3.7320   -2.3340    0.0000 C   0  0
    2.8660   -2.8340    0.0000 C   0  0
    6.9640   -2.3160    0.0000 C   0  0
    6.5480   -0.3590    0.0000 C   0  0
    7.2720   -3.2670    0.0000 C   0  0
    2.8660   -3.8340    0.0000 C   0  0
    8.2720   -3.2670    0.0000 C   0  0
    8.5820   -2.3160    0.0000 C   0  0
  1 25  1  0
  1 30  1  0
  2 26  1  0
  3 26  2  0
  4 28  1  0
  5 28  2  0
  6  8  1  0
  6 11  1  0
  6 12  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 16 17  2  0
 17 21  1  0
 17 26  1  0
 19 22  1  0
 20 23  2  0
 21 25  1  0
 22 24  2  0
 23 24  1  0
 24 28  1  0
 25 27  2  0
 27 29  1  0
 29 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00876

> <Synonyms>
Eprosartan

> <Origin>
Drug

> <PreferredName>
Eprosartan

> <Canonical_Smiles>
CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc3ccc(cc3)C(=O)O

> <MMDid>
36059

> <Molecular_Formula>
C23H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.145679

$$$$

  SciTegic01210910592D

 65 68  0  0  1  0            999 V2000
    6.8780   -2.6780    0.0000 O   0  0
    8.6100   -3.6780    0.0000 O   0  0
    9.1750    2.5270    0.0000 O   0  0
   13.6380   -1.0120    0.0000 O   0  0
   12.4400   -1.4550    0.0000 O   0  0
   10.1740    0.9880    0.0000 O   0  0
    6.4780    1.2690    0.0000 O   0  0
   13.1140    1.4280    0.0000 O   0  0
   11.9060   -1.0120    0.0000 O   0  0
   11.0400    0.4880    0.0000 O   0  0
    2.4380    1.4540    0.0000 O   0  0
    4.9780    0.9880    0.0000 O   0  0
    3.2450   -1.0120    0.0000 O   0  0
   11.9060    1.9880    0.0000 N   0  0
    8.6100   -0.6780    0.0000 C   0  0
    7.7440   -1.1780    0.0000 C   0  0
    9.4760   -1.1780    0.0000 C   0  0
    8.6100    0.3220    0.0000 C   0  0
    7.7440   -2.1780    0.0000 C   0  0  2  0  0  0
    9.4760   -2.1780    0.0000 C   0  0
    8.6100   -2.6780    0.0000 C   0  0  1  0  0  0
    7.9680    1.0880    0.0000 C   0  0  2  0  0  0
    8.3090    2.0270    0.0000 C   0  0  2  0  0  0
    6.9830    0.9140    0.0000 C   0  0
    7.4430    2.5270    0.0000 C   0  0
   13.6460    0.0060    0.0000 C   0  0  1  0  0  0
   11.0400    2.4880    0.0000 C   0  0  1  0  0  0
   12.7720   -0.5120    0.0000 C   0  0  2  0  0  0
   13.6380   -2.0120    0.0000 C   0  0  1  0  0  0
   14.5270   -0.4980    0.0000 C   0  0
   14.5230   -1.5140    0.0000 C   0  0
   11.0400    3.4880    0.0000 C   0  0
   10.1740    1.9880    0.0000 C   0  0
    6.4780    2.2690    0.0000 C   0  0
   12.7720    2.4880    0.0000 C   0  0
   11.9060    3.9880    0.0000 C   0  0
   12.7720    3.4880    0.0000 C   0  0
    6.8780   -3.6780    0.0000 C   0  0
   12.7720   -2.5120    0.0000 C   0  0
   12.7720    0.4880    0.0000 C   0  0
   11.9060    0.9880    0.0000 C   0  0
   14.2820    0.7770    0.0000 C   0  0
    5.6110    2.7690    0.0000 C   0  0  2  0  0  0
   11.9060   -2.0120    0.0000 C   0  0  1  0  0  0
    5.6110    3.7690    0.0000 C   0  0
    5.1110    1.9020    0.0000 C   0  0
   11.0400   -2.5120    0.0000 C   0  0
    4.1110    1.9020    0.0000 C   0  0
    3.4040    1.1950    0.0000 C   0  0  2  0  0  0
   11.0400   -3.5120    0.0000 C   0  0
   10.1740   -2.0120    0.0000 C   0  0
    4.1110    0.4880    0.0000 C   0  0  2  0  0  0
   11.0400   -0.5120    0.0000 C   0  0
    3.6110    2.7690    0.0000 C   0  0
    4.9780   -1.0120    0.0000 C   0  0  1  0  0  0
    4.1110   -0.5120    0.0000 C   0  0
    9.3080   -2.5120    0.0000 C   0  0
    5.8440   -0.5120    0.0000 C   0  0
    6.7100   -1.0120    0.0000 C   0  0  1  0  0  0
    4.9780   -2.0120    0.0000 C   0  0
    8.4420   -2.0120    0.0000 C   0  0
    6.7100   -2.0120    0.0000 C   0  0
    7.5760   -0.5120    0.0000 C   0  0
    7.5760   -2.5120    0.0000 C   0  0
    5.8440    0.4880    0.0000 C   0  0
 19  1  1  6
  1 38  1  0
 21  2  1  1
 23  3  1  6
  3 33  1  0
  4 28  1  0
  4 29  1  0
 28  5  1  6
  6 33  2  0
  7 34  2  0
  8 40  2  0
 44  9  1  1
  9 53  1  0
 10 41  2  0
 49 11  1  6
 52 12  1  1
 12 65  1  0
 13 56  2  0
 14 27  1  0
 14 35  1  0
 14 41  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 22  1  0
 19 21  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  1
 23 25  1  0
 25 34  1  0
 26 28  1  0
 26 30  1  0
 26 42  1  6
 27 32  1  6
 27 33  1  0
 28 40  1  1
 29 31  1  1
 29 39  1  0
 30 31  1  0
 32 36  1  0
 34 43  1  0
 35 37  1  0
 36 37  1  0
 39 44  1  0
 40 41  1  0
 43 45  1  1
 43 46  1  0
 44 47  1  0
 46 48  2  0
 47 50  1  0
 47 51  2  0
 48 49  1  0
 48 54  1  0
 49 52  1  0
 51 57  1  0
 52 56  1  0
 55 56  1  0
 55 58  1  0
 55 60  1  1
 57 61  2  0
 58 59  1  0
 59 62  1  0
 59 63  1  6
 61 64  1  0
 62 64  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00877

> <Synonyms>
Sirolimus

> <Origin>
Drug

> <PreferredName>
Sirolimus

> <Canonical_Smiles>
CO[C@@H]1CC(C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O

> <MMDid>
36060

> <Molecular_Formula>
C51H79NO13

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.555144

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
   18.4540    0.3450    0.0000 Cl  0  0
    2.8660   -3.6550    0.0000 Cl  0  0
   11.5260    2.3450    0.0000 N   0  0
    5.4640    1.8450    0.0000 N   0  0
   13.2580    2.3450    0.0000 N   0  0
    3.7320    1.8450    0.0000 N   0  0
   12.3920    0.8450    0.0000 N   0  0
    4.5980    3.3450    0.0000 N   0  0
   14.9900    2.3450    0.0000 N   0  0
    2.8660    0.3450    0.0000 N   0  0
   14.1240    0.8450    0.0000 N   0  0
    4.5980    0.3450    0.0000 N   0  0
    8.9280    1.8450    0.0000 C   0  0
    8.0620    2.3450    0.0000 C   0  0
    9.7940    2.3450    0.0000 C   0  0
    7.1960    1.8450    0.0000 C   0  0
   10.6600    1.8450    0.0000 C   0  0
    6.3300    2.3450    0.0000 C   0  0
   12.3920    1.8450    0.0000 C   0  0
    4.5980    2.3450    0.0000 C   0  0
   14.1240    1.8450    0.0000 C   0  0
    3.7320    0.8450    0.0000 C   0  0
   15.8560    1.8450    0.0000 C   0  0
    2.8660   -0.6550    0.0000 C   0  0
   16.7220    2.3450    0.0000 C   0  0
    3.7320   -1.1550    0.0000 C   0  0
   15.8560    0.8450    0.0000 C   0  0
    2.0000   -1.1550    0.0000 C   0  0
   17.5880    1.8450    0.0000 C   0  0
    3.7320   -2.1550    0.0000 C   0  0
   16.7220    0.3450    0.0000 C   0  0
    2.0000   -2.1550    0.0000 C   0  0
   17.5880    0.8450    0.0000 C   0  0
    2.8660   -2.6550    0.0000 C   0  0
  1 33  1  0
  2 34  1  0
  3 17  1  0
  3 19  2  0
  4 18  1  0
  4 20  2  0
  5 19  1  0
  5 21  2  0
  6 20  1  0
  6 22  2  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 23  1  0
 10 22  1  0
 10 24  1  0
 11 21  1  0
 12 22  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 23 25  2  0
 23 27  1  0
 24 26  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  2  0
 28 32  2  0
 29 33  2  0
 30 34  2  0
 31 33  1  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00878

> <Synonyms>
Chlorhexidine

> <Origin>
Drug

> <PreferredName>
Chlorhexidine

> <Canonical_Smiles>
N\C(=N/C(=N/CCCCCC\N=C(/N)\N=C(/N)\Nc1ccc(Cl)cc1)/N)\Nc2ccc(Cl)cc2

> <MMDid>
36061

> <Molecular_Formula>
C22H30Cl2N10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.20319542

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    3.4030    1.2330    0.0000 Cl  0  0
    6.8950   -0.8020    0.0000 S   0  0
    3.4030   -0.7670    0.0000 S   0  0
    7.3850   -1.6740    0.0000 O   0  0
    6.3850   -1.6620    0.0000 O   0  0
    3.9030   -1.6330    0.0000 O   0  0
    2.9030    0.0990    0.0000 O   0  0
    6.8950    1.2670    0.0000 N   0  0
    7.8010   -0.2880    0.0000 N   0  0
    2.5370   -1.2670    0.0000 N   0  0
    6.0010   -0.2670    0.0000 C   0  0
    6.0010    0.7330    0.0000 C   0  0
    4.2690   -0.2670    0.0000 C   0  0
    5.1350   -0.7670    0.0000 C   0  0
    5.1350    1.2330    0.0000 C   0  0
    4.2690    0.7330    0.0000 C   0  0
    7.8010    0.7540    0.0000 C   0  0
  1 16  1  0
  2  4  2  0
  2  5  2  0
  2  9  1  0
  2 11  1  0
  3  6  2  0
  3  7  2  0
  3 10  1  0
  3 13  1  0
  8 12  1  0
  8 17  1  0
  9 17  2  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00880

> <Synonyms>
Chlorothiazide

> <Origin>
Drug

> <PreferredName>
Chlorothiazide

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl

> <MMDid>
36062

> <Molecular_Formula>
C7H6ClN3O4S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.94882671

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    4.3210   -0.1100    0.0000 O   0  0
    5.8850    3.6920    0.0000 N   0  0
    5.9670   -0.6480    0.0000 N   0  0
    5.2620   -2.6090    0.0000 N   0  0
    4.6780   -3.4140    0.0000 N   0  0
    7.0900    3.4520    0.0000 C   0  0
    7.5420    2.5610    0.0000 C   0  0
    5.6920    1.1130    0.0000 C   0  0
    7.2300    0.6100    0.0000 C   0  0
    6.2780    0.3030    0.0000 C   0  0
    8.7760    4.3640    0.0000 C   0  0
    9.5080    2.9220    0.0000 C   0  0
    9.6670    3.9090    0.0000 C   0  0
    4.9350    4.0030    0.0000 C   0  0
    4.9890   -0.8540    0.0000 C   0  0
    4.6780   -1.8040    0.0000 C   0  0
    3.7320   -2.1090    0.0000 C   0  0
    3.7320   -3.1090    0.0000 C   0  0
    2.8660   -1.6090    0.0000 C   0  0
    2.8660   -3.6090    0.0000 C   0  0
    4.9890   -4.3640    0.0000 C   0  0
    2.0000   -2.1090    0.0000 C   0  0
    2.0000   -3.1090    0.0000 C   0  0
  1 15  2  0
  2  6  1  0
  2  7  1  0
  2 14  1  0
  3 10  1  0
  3 15  1  0
  4  5  1  0
  4 16  2  0
  5 18  1  0
  5 21  1  0
  6  8  1  0
  6 11  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 22  2  0
 20 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00889

> <Synonyms>
Granisetron

> <Origin>
Drug

> <PreferredName>
Granisetron

> <Canonical_Smiles>
CN1C2CCCC1CC(C2)NC(=O)c3nn(C)c4ccccc34

> <MMDid>
36063

> <Molecular_Formula>
C18H24N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.195011

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    4.5980    4.2500    0.0000 O   0  0
    3.7320   -4.2500    0.0000 O   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320   -0.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    3.7320    2.7500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    2.0000   -0.2500    0.0000 C   0  0
  1 17  1  0
  2 18  1  0
  3  4  1  0
  3  5  1  0
  3  7  2  0
  4  6  1  0
  4  8  2  0
  5  9  2  0
  5 11  1  0
  6 10  2  0
  6 12  1  0
  7 19  1  0
  8 20  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 15 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00890

> <Synonyms>
Dienestrol

> <Origin>
Drug

> <PreferredName>
Dienestrol

> <Canonical_Smiles>
CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2

> <MMDid>
36064

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    6.0010   -1.7500    0.0000 O   0  0
    4.2690    2.2500    0.0000 O   0  0
    6.8670   -0.2500    0.0000 O   0  0
    7.7330   -3.7500    0.0000 N   0  0
    2.5370    1.2500    0.0000 N   0  0
    6.8670   -3.2500    0.0000 C   0  0
    7.7330   -4.7500    0.0000 C   0  0
    8.5990   -3.2500    0.0000 C   0  0
    6.8670   -2.2500    0.0000 C   0  0
    8.5990   -5.2500    0.0000 C   0  0
    9.4650   -3.7500    0.0000 C   0  0
    5.1350    3.7500    0.0000 C   0  0
    5.1350    2.7500    0.0000 C   0  0
    6.0010    4.2500    0.0000 C   0  0
    4.2690    1.2500    0.0000 C   0  0
    5.1350   -0.2500    0.0000 C   0  0
    6.0010   -0.7500    0.0000 C   0  0
    5.1350    0.7500    0.0000 C   0  0
    3.4030    0.7500    0.0000 C   0  0
    6.0010    5.2500    0.0000 C   0  0
    4.2690   -0.7500    0.0000 C   0  0
    3.4030   -0.2500    0.0000 C   0  0
  1  9  1  0
  1 17  1  0
  2 13  1  0
  2 15  1  0
  3 17  2  0
  4  6  1  0
  4  7  1  0
  4  8  1  0
  5 19  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 12 14  1  0
 14 20  1  0
 15 18  2  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 16 21  2  0
 19 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00892

> <Synonyms>
Oxybuprocaine

> <Origin>
Drug

> <PreferredName>
Oxybuprocaine

> <Canonical_Smiles>
CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC

> <MMDid>
36065

> <Molecular_Formula>
C17H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.209993

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
    5.4070    1.9570    0.0000 S   0  0
    2.5160    3.6130    0.0000 O   0  0
    3.9170    4.6310    0.0000 O   0  0
    5.4640   -1.1310    0.0000 O   0  0
    4.5980   -1.6310    0.0000 O   0  0
   12.3920   -0.1310    0.0000 O   0  0
   11.5260    1.3690    0.0000 O   0  0
    3.7890    1.9570    0.0000 N   0  0
    3.7320   -0.1310    0.0000 N   0  0
    6.3300    0.3690    0.0000 N   0  0
    5.0980    2.9080    0.0000 C   0  0
    4.0980    2.9080    0.0000 C   0  0
    4.5980    1.3690    0.0000 C   0  0
    4.5980    0.3690    0.0000 C   0  0
    6.0490    3.2170    0.0000 C   0  0
    5.0980    3.9080    0.0000 C   0  0
    3.5100    3.7170    0.0000 C   0  0
    5.4640   -0.1310    0.0000 C   0  0
    3.7320   -1.1310    0.0000 C   0  0
    7.1960   -0.1310    0.0000 C   0  0
    8.0620    0.3690    0.0000 C   0  0
    2.8660   -1.6310    0.0000 C   0  0
    8.9280   -0.1310    0.0000 C   0  0
    9.7940    0.3690    0.0000 C   0  0
    2.8660   -2.6310    0.0000 C   0  0
   10.6600   -0.1310    0.0000 C   0  0
    3.7320   -3.1310    0.0000 C   0  0
    2.0000   -3.1310    0.0000 C   0  0
   11.5260    0.3690    0.0000 C   0  0
    3.7320   -4.1310    0.0000 C   0  0
    2.0000   -4.1310    0.0000 C   0  0
    2.8660   -4.6310    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2 17  1  0
  3 17  2  0
  4 18  2  0
  5 19  2  0
  6 29  1  0
  7 29  2  0
  8 12  1  0
  8 13  1  0
  9 14  1  0
  9 19  1  0
 10 18  1  0
 10 20  1  0
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 14  1  0
 14 18  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  2  0
 30 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00895

> <Synonyms>
Benzylpenicilloyl Polylysine

> <Origin>
Drug

> <PreferredName>
Benzylpenicilloyl Polylysine

> <Canonical_Smiles>
CC1(C)SC(NC1C(=O)O)C(NC(=O)Cc2ccccc2)C(=O)NCCCCCC(=O)O

> <MMDid>
36066

> <Molecular_Formula>
C22H31N3O6S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.193358

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    4.7950    0.8130    0.0000 O   0  0
   10.0620    0.7960    0.0000 O   0  0
    2.0000   -2.7390    0.0000 O   0  0
    7.3930    0.3130    0.0000 C   0  0  1  0  0  0
    7.3930   -0.6870    0.0000 C   0  0
    8.3390    0.6180    0.0000 C   0  0  1  0  0  0
    6.5270   -1.1870    0.0000 C   0  0
    5.6610   -0.6870    0.0000 C   0  0
    8.9230   -0.1870    0.0000 C   0  0  1  0  0  0
    8.3390   -0.9920    0.0000 C   0  0
    6.5270    0.8130    0.0000 C   0  0
    5.6610    0.3130    0.0000 C   0  0  2  0  0  0
    4.7510   -1.1940    0.0000 C   0  0  1  0  0  0
    6.5430   -2.2280    0.0000 C   0  0
    7.3930    1.3130    0.0000 C   0  0
    8.0320    1.5690    0.0000 C   0  0
    9.1490    1.2040    0.0000 C   0  0
    5.6450   -2.7560    0.0000 C   0  0
    4.7430   -2.2360    0.0000 C   0  0
    9.9230   -0.1870    0.0000 C   0  0
    4.7590   -0.1940    0.0000 C   0  0
    3.8240   -0.6300    0.0000 C   0  0
    9.0460    2.1990    0.0000 C   0  0
    3.8080   -2.7850    0.0000 C   0  0
    2.8760   -1.1580    0.0000 C   0  0
    2.8680   -2.2430    0.0000 C   0  0
    9.8570    2.7850    0.0000 C   0  0
 12  1  1  1
  2 17  2  0
  3 26  2  0
  4  5  1  0
  4  6  1  0
  4 11  1  6
  4 15  1  1
  5  7  1  0
  5 10  1  0
  6  9  1  0
  6 16  1  6
  6 17  1  1
  7  8  1  0
  7 14  1  0
  8 12  1  0
  8 13  1  0
  9 10  1  0
  9 20  1  6
 11 12  1  0
 13 19  1  0
 13 21  1  1
 13 22  1  6
 14 18  1  0
 17 23  1  0
 18 19  1  0
 19 24  2  0
 22 25  2  0
 23 27  1  0
 24 26  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00896

> <Synonyms>
Rimexolone

> <Origin>
Drug

> <PreferredName>
Rimexolone

> <Canonical_Smiles>
CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C

> <MMDid>
36067

> <Molecular_Formula>
C24H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.250795

$$$$

  SciTegic01210910592D

 17 19  0  0  1  0            999 V2000
    4.4020    0.7370    0.0000 O   0  0
    5.3550    3.2380    0.0000 O   0  0
    2.8660   -3.8280    0.0000 O   0  0
    4.6780   -1.0240    0.0000 N   0  0
    2.8660   -0.8280    0.0000 N   0  0
    4.6780   -2.6330    0.0000 N   0  0
    2.0000   -2.3280    0.0000 N   0  0
    4.9890   -0.0730    0.0000 C   0  0  1  0  0  0
    5.9400    0.2340    0.0000 C   0  0
    5.9420    1.2340    0.0000 C   0  0
    4.9920    1.5450    0.0000 C   0  0  1  0  0  0
    4.6840    2.4960    0.0000 C   0  0
    3.7320   -1.3280    0.0000 C   0  0
    5.2620   -1.8280    0.0000 C   0  0
    3.7320   -2.3280    0.0000 C   0  0
    2.8660   -2.8280    0.0000 C   0  0
    2.0000   -1.3280    0.0000 C   0  0
  1  8  1  0
  1 11  1  0
  2 12  1  0
  3 16  2  0
  4  8  1  0
  4 13  1  0
  4 14  1  0
  5 13  1  0
  5 17  1  0
  6 14  2  0
  6 15  1  0
  7 16  1  0
  7 17  2  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 13 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00900

> <Synonyms>
Didanosine

> <Origin>
Drug

> <PreferredName>
Didanosine

> <Canonical_Smiles>
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)N=CNc23

> <MMDid>
36068

> <Molecular_Formula>
C10H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.090941

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   10.6970    2.8610    0.0000 O   0  0
   10.3290   -0.6400    0.0000 O   0  0
    6.6090   -0.7550    0.0000 O   0  0
    4.8530    5.7550    0.0000 O   0  0
    3.6940    4.4680    0.0000 N   0  0
    9.3120    1.7400    0.0000 C   0  0  2  0  0  0
    9.2080    0.7450    0.0000 C   0  0  2  0  0  0
   10.2900    1.9480    0.0000 C   0  0  2  0  0  0
   10.1210    0.3390    0.0000 C   0  0  1  0  0  0
   10.7900    1.0820    0.0000 C   0  0
    8.5690    2.4090    0.0000 C   0  0
    8.3420    0.2450    0.0000 C   0  0
    8.7770    3.3870    0.0000 C   0  0
    8.3420   -0.7550    0.0000 C   0  0
    7.4760   -1.2550    0.0000 C   0  0  2  0  0  0
    8.0340    4.0560    0.0000 C   0  0
    7.4760   -2.2550    0.0000 C   0  0
    7.0830    3.7470    0.0000 C   0  0
    6.6090   -2.7550    0.0000 C   0  0
    6.3400    4.4160    0.0000 C   0  0
    6.6090   -3.7550    0.0000 C   0  0
    5.3880    4.1070    0.0000 C   0  0
    7.4760   -4.2550    0.0000 C   0  0
    5.7430   -4.2550    0.0000 C   0  0
    4.6450    4.7760    0.0000 C   0  0
    7.4760   -5.2550    0.0000 C   0  0
    5.7430   -5.2550    0.0000 C   0  0
    6.6090   -5.7550    0.0000 C   0  0
    2.9510    5.1370    0.0000 C   0  0
    2.0000    4.8280    0.0000 C   0  0
  8  1  1  1
  9  2  1  1
 15  3  1  6
  4 25  2  0
  5 25  1  0
  5 29  1  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7  9  1  0
  7 12  1  6
  8 10  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
 13 16  2  0
 14 15  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
 26 28  2  0
 27 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00905

> <Synonyms>
Bimatoprost

> <Origin>
Drug

> <PreferredName>
Bimatoprost

> <Canonical_Smiles>
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2

> <MMDid>
36069

> <Molecular_Formula>
C25H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.272259

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    3.0000   -1.2690    0.0000 S   0  0
    4.0000   -1.2690    0.0000 O   0  0
    2.0000   -1.2690    0.0000 O   0  0
    6.3690    2.1780    0.0000 O   0  5
    5.8340    0.5310    0.0000 O   0  0
    3.8660    1.2310    0.0000 N   0  0
    3.3660    2.7690    0.0000 N   0  0
    5.6260    1.5090    0.0000 N   0  3
    3.0000   -0.2690    0.0000 C   0  0
    3.8660    0.2310    0.0000 C   0  0
    3.0000   -2.2690    0.0000 C   0  0
    3.0570    1.8180    0.0000 C   0  0
    4.6750    1.8180    0.0000 C   0  0
    2.1340   -2.7690    0.0000 C   0  0
    4.3660    2.7690    0.0000 C   0  0
    2.1060    1.5090    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  9  1  0
  1 11  1  0
  4  8  1  0
  5  8  2  0
  6 10  1  0
  6 12  1  0
  6 13  1  0
  7 12  2  0
  7 15  1  0
  8 13  1  0
  9 10  1  0
 11 14  1  0
 12 16  1  0
 13 15  2  0
M  CHG  2   4  -1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00911

> <Synonyms>
Tinidazole

> <Origin>
Drug

> <PreferredName>
Tinidazole

> <Canonical_Smiles>
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]

> <MMDid>
36070

> <Molecular_Formula>
C8H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.062678

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    3.7320    0.5950    0.0000 N   0  0
    4.5980    2.0950    0.0000 N   0  0
    5.4640    0.5950    0.0000 N   0  0
    5.4640    3.5950    0.0000 N   0  0
    6.3300    2.0950    0.0000 N   0  0
    2.8660   -0.9050    0.0000 C   0  0
    2.8660   -1.9050    0.0000 C   0  0
    3.7320   -0.4050    0.0000 C   0  0
    3.7320   -2.4050    0.0000 C   0  0
    2.0000   -2.4050    0.0000 C   0  0
    3.7320   -3.4050    0.0000 C   0  0
    2.0000   -3.4050    0.0000 C   0  0
    2.8660   -3.9050    0.0000 C   0  0
    4.5980    1.0950    0.0000 C   0  0
    5.4640    2.5950    0.0000 C   0  0
  1  8  1  0
  1 14  2  0
  2 14  1  0
  2 15  2  0
  3 14  1  0
  4 15  1  0
  5 15  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00914

> <Synonyms>
Phenformin

> <Origin>
Drug

> <PreferredName>
Phenformin

> <Canonical_Smiles>
NC(=N\C(=N\CCc1ccccc1)\N)N

> <MMDid>
36071

> <Molecular_Formula>
C10H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.132745

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    2.8940   -1.8640    0.0000 O   0  0
    6.2630    1.5840    0.0000 O   0  5
    5.7280   -0.0640    0.0000 O   0  0
    3.7600    0.6360    0.0000 N   0  0
    3.2600    2.1740    0.0000 N   0  0
    5.5200    0.9140    0.0000 N   0  3
    3.7600   -0.3640    0.0000 C   0  0
    2.9510    1.2230    0.0000 C   0  0
    4.5690    1.2230    0.0000 C   0  0
    2.8940   -0.8640    0.0000 C   0  0
    4.2600    2.1740    0.0000 C   0  0
    2.0000    0.9140    0.0000 C   0  0
  1 10  1  0
  2  6  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  8  2  0
  5 11  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 11  2  0
M  CHG  2   2  -1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00916

> <Synonyms>
Metronidazole

> <Origin>
Drug

> <PreferredName>
Metronidazole

> <Canonical_Smiles>
Cc1ncc([N+](=O)[O-])n1CCO

> <MMDid>
36072

> <Molecular_Formula>
C6H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.064392

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    2.3900    1.9500    0.0000 S   0  0
    3.5700    3.5460    0.0000 O   0  0
    4.5040   -2.5460    0.0000 N   0  0
    4.5040   -0.5460    0.0000 C   0  0
    5.3700   -1.0460    0.0000 C   0  0
    3.6380   -1.0460    0.0000 C   0  0
    5.3700   -2.0460    0.0000 C   0  0
    3.6380   -2.0460    0.0000 C   0  0
    4.5040    0.4540    0.0000 C   0  0
    5.4050    0.8880    0.0000 C   0  0
    3.6030    0.8880    0.0000 C   0  0
    5.6270    1.8630    0.0000 C   0  0
    4.5040   -3.5460    0.0000 C   0  0
    3.3800    1.8630    0.0000 C   0  0
    5.0040    2.6450    0.0000 C   0  0
    4.0040    2.6450    0.0000 C   0  0
    6.1570    0.1680    0.0000 C   0  0
    2.7480    0.3800    0.0000 C   0  0
    6.6180    2.1850    0.0000 C   0  0
    2.0000    1.0350    0.0000 C   0  0
    7.1550    0.4670    0.0000 C   0  0
    7.3870    1.4830    0.0000 C   0  0
  1 14  1  0
  1 20  1  0
  2 16  2  0
  3  7  1  0
  3  8  1  0
  3 13  1  0
  4  5  1  0
  4  6  1  0
  4  9  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  9 11  1  0
 10 12  2  0
 10 17  1  0
 11 14  2  0
 11 18  1  0
 12 15  1  0
 12 19  1  0
 14 16  1  0
 15 16  1  0
 17 21  2  0
 18 20  2  0
 19 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00920

> <Synonyms>
Ketotifen

> <Origin>
Drug

> <PreferredName>
Ketotifen

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3CC(=O)c4sccc24)CC1

> <MMDid>
36073

> <Molecular_Formula>
C19H19NOS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.118735

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   11.5260   -2.4400    0.0000 O   0  0
    8.9280   -1.9400    0.0000 N   0  0
    9.7940   -2.4400    0.0000 N   0  0
    5.4640    1.0600    0.0000 N   0  0
    4.5980    0.5600    0.0000 N   0  0
    3.7320    3.0600    0.0000 N   0  0
    2.0000    0.0600    0.0000 N   0  0
    9.7940   -0.4400    0.0000 C   0  0  2  0  0  0
   10.6600   -0.9400    0.0000 C   0  0
    8.9280   -0.9400    0.0000 C   0  0
    9.7940    0.5600    0.0000 C   0  0
    8.0620   -0.4400    0.0000 C   0  0
   10.6600   -1.9400    0.0000 C   0  0
    7.1960   -0.9400    0.0000 C   0  0
    8.0620    0.5600    0.0000 C   0  0
    6.3300   -0.4400    0.0000 C   0  0
    7.1960    1.0600    0.0000 C   0  0
    6.3300    0.5600    0.0000 C   0  0
    3.7320    1.0600    0.0000 C   0  0
    3.7320    2.0600    0.0000 C   0  0
    2.8660    0.5600    0.0000 C   0  0
  1 13  2  0
  2  3  1  0
  2 10  2  0
  3 13  1  0
  4  5  1  0
  4 18  1  0
  5 19  2  0
  6 20  3  0
  7 21  3  0
  8  9  1  0
  8 10  1  0
  8 11  1  6
  9 13  1  0
 10 12  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00922

> <Synonyms>
Levosimendan

> <Origin>
Drug

> <PreferredName>
Levosimendan

> <Canonical_Smiles>
C[C@@H]1CC(=O)NN=C1c2ccc(NN=C(C#N)C#N)cc2

> <MMDid>
36074

> <Molecular_Formula>
C14H12N6O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.107259

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    7.7510   -0.0260    0.0000 S   0  0
    3.4120    0.3860    0.0000 S   0  0
   10.7540    0.5650    0.0000 S   0  0
    3.7210   -0.5650    0.0000 O   0  0
    3.1030    1.3370    0.0000 O   0  0
    4.3630    0.6950    0.0000 N   0  0
   10.2540   -0.9730    0.0000 N   0  0
    4.8980   -0.9530    0.0000 N   0  0
   12.0150   -0.6950    0.0000 N   0  0
    2.4610    0.0770    0.0000 N   0  0
   13.7090   -0.3350    0.0000 N   0  0
   12.5500    0.9530    0.0000 N   0  0
    6.0570    0.3350    0.0000 C   0  0
    6.8000   -0.3350    0.0000 C   0  0
    8.4940   -0.6950    0.0000 C   0  0
    5.1060    0.0260    0.0000 C   0  0
    9.4460   -0.3860    0.0000 C   0  0
    9.7540    0.5650    0.0000 C   0  0
   11.0640   -0.3860    0.0000 C   0  0
   12.7580   -0.0260    0.0000 C   0  0
  1 14  1  0
  1 15  1  0
  2  4  2  0
  2  5  2  0
  2  6  1  0
  2 10  1  0
  3 18  1  0
  3 19  1  0
  6 16  2  3
  7 17  1  0
  7 19  2  0
  8 16  1  0
  9 19  1  0
  9 20  2  0
 11 20  1  0
 12 20  1  0
 13 14  1  0
 13 16  1  0
 15 17  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00927

> <Synonyms>
Famotidine

> <Origin>
Drug

> <PreferredName>
Famotidine

> <Canonical_Smiles>
NC(=Nc1nc(CSCCC(=NS(=O)(=O)N)N)cs1)N

> <MMDid>
36075

> <Molecular_Formula>
C8H15N7O2S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.044936

$$$$

  SciTegic01210910592D

 27 27  0  0  1  0            999 V2000
   12.2970   -2.1050    0.0000 O   0  0
    9.4490   -4.1740    0.0000 O   0  0
   11.7690    2.0400    0.0000 O   0  0
    2.9510   -3.8540    0.0000 O   0  0
    3.4860   -2.2070    0.0000 O   0  0
    9.7280   -2.4140    0.0000 C   0  0  1  0  0  0
   10.5370   -1.8260    0.0000 C   0  0  2  0  0  0
   11.3460   -2.4140    0.0000 C   0  0  1  0  0  0
   11.0370   -3.3650    0.0000 C   0  0
    8.7770   -2.1050    0.0000 C   0  0
   10.0370   -3.3650    0.0000 C   0  0
   10.5370   -0.8260    0.0000 C   0  0
    8.0340   -2.7740    0.0000 C   0  0
    7.0830   -2.4650    0.0000 C   0  0
   11.4030   -0.3260    0.0000 C   0  0
   12.2690    1.1740    0.0000 C   0  0
   11.4030    0.6740    0.0000 C   0  0
    6.3400   -3.1340    0.0000 C   0  0
   13.1350    1.6740    0.0000 C   0  0
   12.7690    0.3080    0.0000 C   0  0
    5.3880   -2.8250    0.0000 C   0  0
   13.1350    2.6740    0.0000 C   0  0
   14.0010    3.1740    0.0000 C   0  0
    4.6450   -3.4940    0.0000 C   0  0
   14.0010    4.1740    0.0000 C   0  0
    3.6940   -3.1850    0.0000 C   0  0
    2.0000   -3.5450    0.0000 C   0  0
  8  1  1  6
  2 11  2  0
  3 16  1  0
  4 26  1  0
  4 27  1  0
  5 26  2  0
  6  7  1  0
  6 10  1  6
  6 11  1  0
  7  8  1  0
  7 12  1  1
  8  9  1  0
  9 11  1  0
 10 13  1  0
 12 15  2  0
 13 14  1  0
 14 18  1  0
 15 17  1  0
 16 17  1  0
 16 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB00929
DB05379

> <Synonyms>
Misoprostol
APL-202

> <Origin>
Drug
Drug

> <PreferredName>
Misoprostol

> <Canonical_Smiles>
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC

> <MMDid>
36076

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210910592D

 39 34  0  0  1  0            999 V2000
    7.5090   15.7610    0.0000 Cl  0  0
    0.0000    8.0630    0.0000 Cl  0  0
    8.9160    4.8060    0.0000 Cl  0  5
    9.7410   16.6270    0.0000 O   0  0
    5.2690    1.4030    0.0000 N   0  3
   11.3310    1.9030    0.0000 N   0  0
    6.1350    7.9260    0.0000 N   0  0
    7.8670   11.6660    0.0000 N   0  0
    6.1350    1.9030    0.0000 C   0  0
    7.0010    1.4030    0.0000 C   0  0
    7.8670    1.9030    0.0000 C   0  0
    5.7690    0.5370    0.0000 C   0  0
    4.7690    2.2690    0.0000 C   0  0
    4.4030    0.9030    0.0000 C   0  0
    8.7330    1.4030    0.0000 C   0  0
    9.5990    1.9030    0.0000 C   0  0
   10.4650    1.4030    0.0000 C   0  0
   10.4650    8.4260    0.0000 C   0  0
   11.3310    7.9260    0.0000 C   0  0
    9.5990    7.9260    0.0000 C   0  0
   12.1970    8.4260    0.0000 C   0  0
    8.7330    8.4260    0.0000 C   0  0
   13.0630    7.9260    0.0000 C   0  0
    7.8670    7.9260    0.0000 C   0  0
   13.9290    8.4260    0.0000 C   0  0
    7.0010    8.4260    0.0000 C   0  0
   12.1970    1.4030    0.0000 C   0  0
    9.2410   15.7610    0.0000 C   0  0
   14.7950    7.9260    0.0000 C   0  0
   10.2410   15.7610    0.0000 C   0  0
   13.0630    1.9030    0.0000 C   0  0
    5.2690    8.4260    0.0000 C   0  0
    8.3750   15.2610    0.0000 C   0  0
    4.4030    7.9260    0.0000 C   0  0
   13.9290    1.4030    0.0000 C   0  0
    3.5370    8.4260    0.0000 C   0  0
    8.7330   12.1660    0.0000 C   0  0
    9.5990   11.6660    0.0000 C   0  0
   10.4650   12.1660    0.0000 C   0  0
  1 33  1  0
  4 28  1  0
  4 30  1  0
  5  9  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 17  1  0
  6 27  1  0
  7 26  1  0
  7 32  1  0
  8 37  1  0
  9 10  1  0
 10 11  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 29  1  0
 27 31  1  0
 28 30  1  0
 28 33  1  0
 31 35  2  0
 32 34  1  0
 34 36  2  0
 37 38  1  0
 38 39  2  0
M  CHG  2   3  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00930

> <Synonyms>
Colesevelam

> <Origin>
Drug

> <PreferredName>
Colesevelam

> <Canonical_Smiles>
Cl.[Cl-].CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.NCC=C.ClCC1CO1

> <MMDid>
36077

> <Molecular_Formula>
C31H67Cl3N4O

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.43804413

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    6.0680    1.5750    0.0000 O   0  0
    6.9340   -1.9250    0.0000 O   0  0
    6.9340    2.0750    0.0000 O   0  0
    4.6840    1.9820    0.0000 O   0  0
    3.4040   -0.9490    0.0000 O   0  0
    8.6820    2.1100    0.0000 O   0  0
    3.4080    2.1000    0.0000 O   0  0
   10.5190    2.1530    0.0000 O   0  0
    5.1850   -1.9590    0.0000 N   0  0
    2.5360    0.6030    0.0000 N   0  0
    6.0680   -0.4250    0.0000 C   0  0  1  0  0  0
    6.0680    0.5750    0.0000 C   0  0  1  0  0  0
    6.9340   -0.9250    0.0000 C   0  0  2  0  0  0
    7.8000   -0.4250    0.0000 C   0  0  1  0  0  0
    5.1740   -0.9590    0.0000 C   0  0  1  0  0  0
    7.8000    0.5750    0.0000 C   0  0
    6.9340    1.0750    0.0000 C   0  0
    5.1740    1.1100    0.0000 C   0  0
    4.2680   -0.4460    0.0000 C   0  0
    8.6940   -0.9590    0.0000 C   0  0
    4.2680    0.5960    0.0000 C   0  0
    8.6940    1.1100    0.0000 C   0  0
    9.6000   -0.4460    0.0000 C   0  0
    9.6000    0.5960    0.0000 C   0  0
    4.3250   -2.4690    0.0000 C   0  0
    6.0570   -2.4490    0.0000 C   0  0
    8.6820   -1.9590    0.0000 C   0  0
    3.4040    1.1000    0.0000 C   0  0
   10.5310   -1.0020    0.0000 C   0  0
   10.5310    1.1530    0.0000 C   0  0
   11.4750   -0.4670    0.0000 C   0  0
   11.4750    0.6180    0.0000 C   0  0
 12  1  1  6
 13  2  1  6
  3 17  2  0
  4 18  2  0
  5 19  2  0
  6 22  1  0
  7 28  1  0
  8 30  1  0
 15  9  1  6
  9 25  1  0
  9 26  1  0
 10 28  1  0
 11 12  1  1
 11 13  1  0
 11 15  1  0
 12 17  1  0
 12 18  1  1
 13 14  1  0
 14 16  1  0
 14 20  1  1
 15 19  1  0
 16 17  1  0
 16 22  2  0
 18 21  1  0
 19 21  1  0
 20 23  1  0
 20 27  2  0
 21 28  2  0
 22 24  1  0
 23 24  2  0
 23 29  1  0
 24 30  1  0
 29 31  2  0
 30 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00931

> <Synonyms>
Methacycline

> <Origin>
Drug

> <PreferredName>
Methacycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(\N)/O)\C1=O)O

> <MMDid>
36078

> <Molecular_Formula>
C22H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.137618

$$$$

  SciTegic01210910592D

 42 45  0  0  1  0            999 V2000
    6.3300   -2.0490    0.0000 S   0  0
    3.3660   -4.9150    0.0000 F   0  0
    2.3660   -3.1830    0.0000 F   0  0
    2.0000   -4.5490    0.0000 F   0  0
    9.7940    0.9510    0.0000 O   0  0
   12.3920   -0.5490    0.0000 O   0  0
    8.9280   -0.5490    0.0000 O   0  0
    6.8300   -2.9150    0.0000 O   0  0
    5.8300   -1.1830    0.0000 O   0  0
    7.1960   -1.5490    0.0000 N   0  0
    4.5980   -2.0490    0.0000 N   0  0
   10.6600    1.4510    0.0000 C   0  0  1  0  0  0
   11.5260    0.9510    0.0000 C   0  0
   11.1600    2.3170    0.0000 C   0  0
   10.1600    2.3170    0.0000 C   0  0
   10.6600   -0.5490    0.0000 C   0  0
   11.5260   -0.0490    0.0000 C   0  0
   12.1600    2.3170    0.0000 C   0  0
   10.6600   -1.5490    0.0000 C   0  0  2  0  0  0
    9.1600    2.3170    0.0000 C   0  0
    9.7940   -0.0490    0.0000 C   0  0
   11.5260   -2.0490    0.0000 C   0  0
    9.7940   -2.0490    0.0000 C   0  0
   12.6600    3.1830    0.0000 C   0  0
    8.6600    3.1830    0.0000 C   0  0
   11.5260   -3.0490    0.0000 C   0  0
    8.9280   -1.5490    0.0000 C   0  0
    9.7940   -3.0490    0.0000 C   0  0
   12.1600    4.0490    0.0000 C   0  0
   13.6600    3.1830    0.0000 C   0  0
    8.0620   -2.0490    0.0000 C   0  0
    8.9280   -3.5490    0.0000 C   0  0
    8.0620   -3.0490    0.0000 C   0  0
   12.6600    4.9150    0.0000 C   0  0
   14.1600    4.0490    0.0000 C   0  0
   13.6600    4.9150    0.0000 C   0  0
    5.4640   -2.5490    0.0000 C   0  0
    5.4640   -3.5490    0.0000 C   0  0
    4.5980   -4.0490    0.0000 C   0  0
    3.7320   -3.5490    0.0000 C   0  0
    3.7320   -2.5490    0.0000 C   0  0
    2.8660   -4.0490    0.0000 C   0  0
  1  8  2  0
  1  9  2  0
  1 10  1  0
  1 37  1  0
  2 42  1  0
  3 42  1  0
  4 42  1  0
  5 12  1  0
  5 21  1  0
  6 17  2  0
  7 21  1  0
 10 31  1  0
 11 37  1  0
 11 41  2  0
 12 13  1  0
 12 14  1  6
 12 15  1  1
 13 17  1  0
 14 18  1  0
 15 20  1  0
 16 17  1  0
 16 19  1  0
 16 21  2  0
 18 24  1  0
 19 22  1  6
 19 23  1  0
 20 25  1  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 27 31  1  0
 28 32  2  0
 29 34  1  0
 30 35  2  0
 31 33  2  0
 32 33  1  0
 34 36  2  0
 35 36  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00932

> <Synonyms>
Tipranavir

> <Origin>
Drug

> <PreferredName>
Tipranavir

> <Canonical_Smiles>
CCC[C@@]1(CCc2ccccc2)CC(=O)C(=C(O)O1)[C@H](CC)c3cccc(NS(=O)(=O)c4ccc(cn4)C(F)(F)F)c3

> <MMDid>
36079

> <Molecular_Formula>
C31H33F3N2O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.2062286

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    2.3100    0.2310    0.0000 O   0  0
    5.8100    1.0970    0.0000 N   0  0
    3.3100    1.2310    0.0000 C   0  0
    3.3100    0.2310    0.0000 C   0  0
    2.5010    1.8180    0.0000 C   0  0
    4.1190    1.8180    0.0000 C   0  0
    2.8100    2.7690    0.0000 C   0  0
    3.8100    2.7690    0.0000 C   0  0
    4.3100    0.2310    0.0000 C   0  0
    4.8100    1.0970    0.0000 C   0  0
    3.3100   -0.7690    0.0000 C   0  0
    6.3100    1.9630    0.0000 C   0  0
    6.3100    0.2310    0.0000 C   0  0
    7.3100    1.9630    0.0000 C   0  0
    7.3100    0.2310    0.0000 C   0  0
    7.8100    1.0970    0.0000 C   0  0
    4.1760   -1.2690    0.0000 C   0  0
    2.4440   -1.2690    0.0000 C   0  0
    4.1760   -2.2690    0.0000 C   0  0
    2.4440   -2.2690    0.0000 C   0  0
    3.3100   -2.7690    0.0000 C   0  0
  1  4  1  0
  2 10  1  0
  2 12  1  0
  2 13  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  9  1  0
  4 11  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 10  1  0
 11 17  2  0
 11 18  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00942

> <Synonyms>
Cycrimine

> <Origin>
Drug

> <PreferredName>
Cycrimine

> <Canonical_Smiles>
OC(CCN1CCCCC1)(C2CCCC2)c3ccccc3

> <MMDid>
36080

> <Molecular_Formula>
C19H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.224914

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    6.3300    1.4400    0.0000 O   0  0
    4.5980    1.4400    0.0000 O   0  0
    6.3300   -1.5600    0.0000 O   0  0
    4.5980   -0.5600    0.0000 C   0  0
    4.5980   -1.5600    0.0000 C   0  0
    5.4640   -0.0600    0.0000 C   0  0
    3.7320   -0.0600    0.0000 C   0  0
    6.3300   -0.5600    0.0000 C   0  0
    5.4640    0.9400    0.0000 C   0  0
    3.7320   -2.0600    0.0000 C   0  0
    7.1960   -0.0600    0.0000 C   0  0
    2.8660   -0.5600    0.0000 C   0  0
    3.7320    0.9400    0.0000 C   0  0
    7.1960    0.9400    0.0000 C   0  0
    8.0900   -0.5950    0.0000 C   0  0
    2.0000   -0.0600    0.0000 C   0  0
    2.8660    1.4400    0.0000 C   0  0
    8.0900    1.4750    0.0000 C   0  0
    2.0000    0.9400    0.0000 C   0  0
    8.9960   -0.0810    0.0000 C   0  0
    8.9960    0.9610    0.0000 C   0  0
  1  9  1  0
  1 14  1  0
  2  9  1  0
  3  8  2  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  5 10  1  0
  6  8  1  0
  6  9  2  0
  7 12  2  0
  7 13  1  0
  8 11  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 20  2  0
 16 19  2  0
 17 19  1  0
 18 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00946

> <Synonyms>
Phenprocoumon

> <Origin>
Drug

> <PreferredName>
Phenprocoumon

> <Canonical_Smiles>
CCC(C1=C(O)Oc2ccccc2C1=O)c3ccccc3

> <MMDid>
36081

> <Molecular_Formula>
C18H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.109945

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
   11.4950   -3.1970    0.0000 S   0  0
   12.2620   -6.1880    0.0000 F   0  0
   14.2620   -6.1650    0.0000 F   0  0
   13.2850   -8.1770    0.0000 F   0  0
   12.2740   -7.1880    0.0000 F   0  0
   14.2740   -7.1650    0.0000 F   0  0
    9.1860    8.0490    0.0000 O   0  0
    2.5360    3.7410    0.0000 O   0  0
   10.6350   -3.7070    0.0000 O   0  0
    7.9290    5.7940    0.0000 C   0  0  2  0  0  0
    7.9290    6.7940    0.0000 C   0  0  2  0  0  0
    7.0630    5.2940    0.0000 C   0  0  1  0  0  0
    6.1970    5.7940    0.0000 C   0  0  2  0  0  0
    7.0630    7.2940    0.0000 C   0  0
    8.8750    7.0980    0.0000 C   0  0  2  0  0  0
    8.8750    5.4890    0.0000 C   0  0
    7.0790    4.2520    0.0000 C   0  0  1  0  0  0
    6.1970    6.7940    0.0000 C   0  0
    9.4590    6.2940    0.0000 C   0  0
    7.9290    7.7940    0.0000 C   0  0
    5.2870    5.2870    0.0000 C   0  0
    6.1810    3.7240    0.0000 C   0  0
    7.9510    3.7620    0.0000 C   0  0
    5.2790    4.2450    0.0000 C   0  0
    7.9620    2.7620    0.0000 C   0  0
    4.3600    5.8510    0.0000 C   0  0
    4.3430    3.6960    0.0000 C   0  0
    8.8340    2.2720    0.0000 C   0  0
    3.4120    5.3230    0.0000 C   0  0
    3.4040    4.2380    0.0000 C   0  0
    8.8460    1.2720    0.0000 C   0  0
    9.7170    0.7820    0.0000 C   0  0
    9.7290   -0.2170    0.0000 C   0  0
   10.6000   -0.7070    0.0000 C   0  0
   10.6120   -1.7070    0.0000 C   0  0
   11.4840   -2.1970    0.0000 C   0  0
   12.3670   -3.6870    0.0000 C   0  0
   12.3790   -4.6870    0.0000 C   0  0
   13.2500   -5.1770    0.0000 C   0  0
   13.2620   -6.1770    0.0000 C   0  0
   13.2740   -7.1770    0.0000 C   0  0
  1  9  2  0
  1 36  1  0
  1 37  1  0
  2 40  1  0
  3 40  1  0
  4 41  1  0
  5 41  1  0
  6 41  1  0
 15  7  1  1
  8 30  1  0
 10 11  1  0
 12 10  1  6
 10 16  1  1
 11 14  1  6
 11 15  1  0
 11 20  1  1
 12 13  1  0
 12 17  1  0
 13 18  1  1
 13 21  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 22  1  0
 17 23  1  6
 21 24  2  0
 21 26  1  0
 22 24  1  0
 23 25  1  0
 24 27  1  0
 25 28  1  0
 26 29  2  0
 27 30  2  0
 28 31  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00947

> <Synonyms>
Fulvestrant

> <Origin>
Drug

> <PreferredName>
Fulvestrant

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <MMDid>
36082

> <Molecular_Formula>
C32H47F5O3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
3

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.316607

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    7.9930   -1.9360    0.0000 N   0  0
    9.5930    1.7810    0.0000 N   0  0
    3.5830   -0.6310    0.0000 N   0  0
    3.4780   -1.6260    0.0000 N   0  0
    2.0000   -0.9680    0.0000 N   0  0
    7.9930   -0.3260    0.0000 C   0  0
    7.0470   -0.6310    0.0000 C   0  0
    8.3040    0.6240    0.0000 C   0  0
    7.0470   -1.6310    0.0000 C   0  0
    9.2820    0.8300    0.0000 C   0  0
    6.1810   -0.1310    0.0000 C   0  0
    8.5770   -1.1310    0.0000 C   0  0
    5.3150   -0.6310    0.0000 C   0  0
    6.1810   -2.1310    0.0000 C   0  0
    5.3150   -1.6310    0.0000 C   0  0
    4.4490   -0.1310    0.0000 C   0  0
    8.9250    2.5250    0.0000 C   0  0
   10.5710    1.9870    0.0000 C   0  0
    2.6690   -0.2240    0.0000 C   0  0
    2.5000   -1.8340    0.0000 C   0  0
  1  9  1  0
  1 12  1  0
  2 10  1  0
  2 17  1  0
  2 18  1  0
  3  4  1  0
  3 16  1  0
  3 19  1  0
  4 20  2  0
  5 19  2  0
  5 20  1  0
  6  7  1  0
  6  8  1  0
  6 12  2  0
  7  9  2  0
  7 11  1  0
  8 10  1  0
  9 14  1  0
 11 13  2  0
 13 15  1  0
 13 16  1  0
 14 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00953

> <Synonyms>
Rizatriptan

> <Origin>
Drug

> <PreferredName>
Rizatriptan

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12

> <MMDid>
36083

> <Molecular_Formula>
C15H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.164045

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
    9.7760    1.3780    0.0000 O   0  0
    6.1780   -2.1220    0.0000 O   0  0
    7.9560   -2.6190    0.0000 O   0  0
    9.0100    1.6360    0.0000 O   0  0
    6.3120    1.3780    0.0000 O   0  0
    5.9700   -1.5620    0.0000 O   0  0
    5.5850   -3.7500    0.0000 O   0  0
    7.5970   -2.1550    0.0000 O   0  0
   11.5080    2.3780    0.0000 O   0  0
    4.2980   -1.4380    0.0000 O   0  0
    7.0860   -5.0190    0.0000 O   0  0
    5.4460    1.8780    0.0000 O   0  0
    8.5400   -4.6260    0.0000 O   0  0
   13.2400    4.3780    0.0000 O   0  0
   10.6420   -0.1220    0.0000 N   0  0
    2.7660   -2.7240    0.0000 N   0  0
    9.7760   -0.6220    0.0000 C   0  0  2  0  0  0
    8.9100   -0.1220    0.0000 C   0  0  1  0  0  0
    9.7760   -1.6220    0.0000 C   0  0  1  0  0  0
    8.9100    0.8780    0.0000 C   0  0
    8.0440   -1.6220    0.0000 C   0  0  2  0  0  0
    8.9100   -2.1220    0.0000 C   0  0
    8.0440    1.3780    0.0000 C   0  0  1  0  0  0
    7.1780   -2.1220    0.0000 C   0  0  1  0  0  0
    6.3120   -1.6220    0.0000 C   0  0  2  0  0  0
   10.6420    0.8780    0.0000 C   0  0  1  0  0  0
    7.1780    0.8780    0.0000 C   0  0  1  0  0  0
    6.3120   -0.6220    0.0000 C   0  0  1  0  0  0
    8.0440   -0.6220    0.0000 C   0  0
   10.6420   -2.1220    0.0000 C   0  0
    9.0100   -1.3640    0.0000 C   0  0
    5.4460   -0.1220    0.0000 C   0  0  2  0  0  0
    7.7850    0.4120    0.0000 C   0  0
    5.4460   -1.1220    0.0000 C   0  0
   11.5080    1.3780    0.0000 C   0  0
    6.8360    1.8170    0.0000 C   0  0
    5.4120   -2.7650    0.0000 C   0  0  2  0  0  0
    4.4720   -2.4230    0.0000 C   0  0  1  0  0  0
    5.4460    0.8780    0.0000 C   0  0
    6.6120   -2.3280    0.0000 C   0  0  2  0  0  0
    3.7060   -3.0660    0.0000 C   0  0  2  0  0  0
    6.9130   -4.0340    0.0000 C   0  0  2  0  0  0
    6.2700   -3.2680    0.0000 C   0  0
    4.5800    0.3780    0.0000 C   0  0
    3.8790   -4.0510    0.0000 C   0  0
    4.8190   -4.3930    0.0000 C   0  0  1  0  0  0
    7.8980   -3.8600    0.0000 C   0  0  2  0  0  0
    7.4780    2.5830    0.0000 C   0  0
    8.2400   -2.9210    0.0000 C   0  0  2  0  0  0
    6.1470   -4.6770    0.0000 C   0  0
    4.9930   -5.3780    0.0000 C   0  0
    9.2250   -2.7470    0.0000 C   0  0
   12.3740    2.8780    0.0000 C   0  0
    2.0000   -3.3660    0.0000 C   0  0
    2.5920   -1.7390    0.0000 C   0  0
    8.0260   -5.3610    0.0000 C   0  0
   12.3740    3.8780    0.0000 C   0  0
   13.2400    5.3780    0.0000 C   0  0
  1 20  1  0
  1 26  1  0
 24  2  1  6
 37  2  1  6
  3 21  1  0
 23  4  1  6
 27  5  1  6
  5 39  1  0
 28  6  1  1
 40  6  1  6
  7 37  1  0
  7 46  1  0
  8 40  1  0
  8 49  1  0
  9 35  1  0
  9 53  1  0
 38 10  1  1
 42 11  1  6
 11 56  1  0
 12 39  2  0
 47 13  1  6
 14 57  1  0
 14 58  1  0
 17 15  1  1
 15 26  1  0
 41 16  1  6
 16 54  1  0
 16 55  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 29  1  6
 19 22  1  0
 19 30  1  6
 20 23  1  0
 21 22  1  1
 21 24  1  0
 21 31  1  6
 23 27  1  0
 23 33  1  0
 24 25  1  0
 25 28  1  0
 25 34  1  1
 26 35  1  6
 27 36  1  0
 28 32  1  0
 32 39  1  0
 32 44  1  1
 36 48  1  0
 37 38  1  0
 38 41  1  0
 40 43  1  0
 41 45  1  0
 42 43  1  0
 42 47  1  0
 42 50  1  1
 45 46  1  0
 46 51  1  6
 47 49  1  0
 49 52  1  1
 53 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00954

> <Synonyms>
Dirithromycin

> <Origin>
Drug

> <PreferredName>
Dirithromycin

> <Canonical_Smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)OC([C@H]4C)[C@]1(C)O

> <MMDid>
36084

> <Molecular_Formula>
C42H78N2O14

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.545308

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
   10.5520    1.0410    0.0000 O   0  0
   11.5670   -0.3620    0.0000 O   0  0
    2.5380   -2.3990    0.0000 O   0  0
    3.4020   -2.9020    0.0000 N   0  0
    8.7950    0.1500    0.0000 C   0  0  1  0  0  0
    8.7950   -0.8500    0.0000 C   0  0  2  0  0  0
    7.9290   -1.3500    0.0000 C   0  0  1  0  0  0
    7.0630   -0.8500    0.0000 C   0  0  2  0  0  0
    9.7420    0.4550    0.0000 C   0  0  2  0  0  0
    7.9290    0.6500    0.0000 C   0  0
    9.7420   -1.1550    0.0000 C   0  0
    7.0630    0.1500    0.0000 C   0  0
   10.3250   -0.3500    0.0000 C   0  0
    6.1530   -1.3570    0.0000 C   0  0  2  0  0  0
    7.9450   -2.3910    0.0000 C   0  0
    8.7950    1.1500    0.0000 C   0  0
    7.0470   -2.9190    0.0000 C   0  0
    6.1450   -2.3980    0.0000 C   0  0
    5.2260   -0.7930    0.0000 C   0  0
    9.4340    1.4060    0.0000 C   0  0
    7.9290    1.6500    0.0000 C   0  0
    4.2780   -1.3210    0.0000 C   0  0
    5.2100   -2.9480    0.0000 C   0  0
    4.2700   -2.4060    0.0000 C   0  0
   11.4640    0.6330    0.0000 C   0  0
    9.1270    2.3580    0.0000 C   0  0
   12.2740    1.2190    0.0000 C   0  0
  9  1  1  1
  1 25  1  0
  2 25  2  0
  3  4  1  0
  4 24  2  0
  5  6  1  0
  5  9  1  0
  5 10  1  6
  5 16  1  1
  6  7  1  0
  6 11  1  1
  7  8  1  0
  7 15  1  6
  8 12  1  1
  8 14  1  0
  9 13  1  0
  9 20  1  6
 10 12  1  0
 11 13  1  0
 14 18  1  0
 14 19  1  6
 15 17  1  0
 16 21  1  0
 17 18  1  0
 18 23  2  0
 19 22  1  0
 20 26  3  0
 22 24  1  0
 23 24  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00957

> <Synonyms>
Norgestimate

> <Origin>
Drug

> <PreferredName>
Norgestimate

> <Canonical_Smiles>
CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(=N\O)\CC[C@H]34)[C@@H]1CC[C@@]2(OC(=O)C)C#C

> <MMDid>
36085

> <Molecular_Formula>
C23H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.230394

$$$$

  SciTegic01210910592D

 13 10  0  0  0  0            999 V2000
    3.7320    1.0370    0.0000 Pt  0  0
    4.5980    0.5370    0.0000 O   0  0
    2.8660    0.5370    0.0000 O   0  0
    5.4640   -0.9630    0.0000 O   0  0
    2.0000   -0.9630    0.0000 O   0  0
    2.9660    1.6790    0.0000 N   0  5
    4.2320    1.9030    0.0000 N   0  5
    3.7320   -0.9630    0.0000 C   0  0
    3.0250   -1.6700    0.0000 C   0  0
    4.4390   -1.6700    0.0000 C   0  0
    3.7320   -2.3780    0.0000 C   0  0
    4.5980   -0.4630    0.0000 C   0  0
    2.8660   -0.4630    0.0000 C   0  0
  2 12  1  0
  3 13  1  0
  4 12  2  0
  5 13  2  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
  8 13  1  0
  9 11  1  0
 10 11  1  0
M  CHG  2   6  -1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00958

> <Synonyms>
Carboplatin

> <Origin>
Drug

> <PreferredName>
Carboplatin

> <Canonical_Smiles>
[NH2-].[NH2-].[Pt].OC(=O)C1(CCC1)C(=O)O

> <MMDid>
36086

> <Molecular_Formula>
C6H12N2O4Pt

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
366.03854

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    8.0320    2.3480    0.0000 O   0  0
    4.7950    1.5920    0.0000 O   0  0
    9.0460    2.9780    0.0000 O   0  0
   10.8720    2.1610    0.0000 O   0  0
    2.0000   -1.9610    0.0000 O   0  0
    7.3930    1.0920    0.0000 C   0  0  1  0  0  0
    7.3930    0.0920    0.0000 C   0  0  2  0  0  0
    6.5270   -0.4080    0.0000 C   0  0  1  0  0  0
    5.6610    0.0920    0.0000 C   0  0  2  0  0  0
    8.3390    1.3960    0.0000 C   0  0  1  0  0  0
    6.5270    1.5920    0.0000 C   0  0
    5.6610    1.0920    0.0000 C   0  0  2  0  0  0
    8.3390   -0.2130    0.0000 C   0  0
    4.7510   -0.4150    0.0000 C   0  0  1  0  0  0
    8.9230    0.5920    0.0000 C   0  0
    6.5430   -1.4500    0.0000 C   0  0
    5.6450   -1.9780    0.0000 C   0  0  1  0  0  0
    7.3930    2.0920    0.0000 C   0  0
    4.7430   -1.4570    0.0000 C   0  0
    9.1490    1.9830    0.0000 C   0  0
    4.7590    0.5850    0.0000 C   0  0
    3.8240    0.1490    0.0000 C   0  0
    5.6490   -2.9780    0.0000 C   0  0
    3.8080   -2.0060    0.0000 C   0  0
   10.0620    1.5740    0.0000 C   0  0
    2.8760   -0.3790    0.0000 C   0  0
    2.8680   -1.4640    0.0000 C   0  0
 10  1  1  6
 12  2  1  1
  3 20  2  0
  4 25  1  0
  5 27  2  0
  6  7  1  0
  6 10  1  0
  6 11  1  6
  6 18  1  1
  7  8  1  0
  7 13  1  1
  9  8  1  1
  8 16  1  6
  9 12  1  0
  9 14  1  0
 10 15  1  0
 10 20  1  1
 11 12  1  0
 13 15  1  0
 14 19  1  0
 14 21  1  1
 14 22  1  6
 16 17  1  0
 17 19  1  0
 17 23  1  6
 19 24  2  0
 20 25  1  0
 22 26  2  0
 24 27  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00959

> <Synonyms>
Methylprednisolone

> <Origin>
Drug

> <PreferredName>
Methylprednisolone

> <Canonical_Smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
36087

> <Molecular_Formula>
C22H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.209325

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    5.3920   -2.1070    0.0000 O   0  0
    6.7330   -0.9510    0.0000 N   0  0
    4.5270    1.1640    0.0000 N   0  0
    9.1190   -2.1640    0.0000 N   0  0
    9.7820   -0.6890    0.0000 N   0  0
    5.3360    0.5760    0.0000 C   0  0
    6.3520    0.8090    0.0000 C   0  0
    5.0270   -0.3750    0.0000 C   0  0
    7.0550    0.0400    0.0000 C   0  0
    4.0270   -0.3750    0.0000 C   0  0
    3.7180    0.5760    0.0000 C   0  0
    5.7120   -1.1590    0.0000 C   0  0
    7.3990   -1.6960    0.0000 C   0  0
    4.5270    2.1640    0.0000 C   0  0
    3.3420   -1.1590    0.0000 C   0  0
    2.7030    0.8090    0.0000 C   0  0
    8.3780   -1.4920    0.0000 C   0  0
    2.3220   -0.9510    0.0000 C   0  0
    2.0000    0.0400    0.0000 C   0  0
    8.7880   -0.5800    0.0000 C   0  0
    8.2920    0.2880    0.0000 C   0  0
    9.9860   -1.6680    0.0000 C   0  0
  1 12  2  0
  2  9  1  0
  2 12  1  0
  2 13  1  0
  3  6  1  0
  3 11  1  0
  3 14  1  0
  4 17  1  0
  4 22  2  0
  5 20  1  0
  5 22  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  8 12  1  0
 10 11  2  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 15 18  2  0
 16 19  2  0
 17 20  2  0
 18 19  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00969

> <Synonyms>
Alosetron

> <Origin>
Drug

> <PreferredName>
Alosetron

> <Canonical_Smiles>
Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
36088

> <Molecular_Formula>
C17H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.148061

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Se  0  0
    3.0000    0.0000    0.0000 S   0  0
  1  2  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00971

> <Synonyms>
Selenium Sulfide

> <Origin>
Drug

> <PreferredName>
Selenium Sulfide

> <Canonical_Smiles>
S=[Se]

> <MMDid>
36089

> <Molecular_Formula>
SSe

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.8945476

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    2.0000    0.3440    0.0000 F   0  0
   11.9140    4.6740    0.0000 F   0  0
    6.7070    2.0510    0.0000 O   0  0
   10.4140    0.3440    0.0000 O   0  0
    6.7070   -4.3640    0.0000 O   0  0
    6.0000    0.3440    0.0000 N   0  0
    7.4140    0.3440    0.0000 C   0  0  1  0  0  0
    6.7070   -0.3640    0.0000 C   0  0  1  0  0  0
    8.4140    0.3440    0.0000 C   0  0
    6.7070    1.0510    0.0000 C   0  0
    6.7070   -1.3640    0.0000 C   0  0
    8.9140    1.2100    0.0000 C   0  0
    5.0000    0.3440    0.0000 C   0  0
    9.9140    1.2100    0.0000 C   0  0  1  0  0  0
    7.5730   -1.8640    0.0000 C   0  0
    5.8410   -1.8640    0.0000 C   0  0
    4.5000   -0.5220    0.0000 C   0  0
    4.5000    1.2100    0.0000 C   0  0
   10.4140    2.0760    0.0000 C   0  0
    7.5730   -2.8640    0.0000 C   0  0
    5.8410   -2.8640    0.0000 C   0  0
    6.7070   -3.3640    0.0000 C   0  0
    3.5000   -0.5220    0.0000 C   0  0
    3.5000    1.2100    0.0000 C   0  0
    9.9140    2.9420    0.0000 C   0  0
   11.4140    2.0760    0.0000 C   0  0
    3.0000    0.3440    0.0000 C   0  0
   10.4140    3.8080    0.0000 C   0  0
   11.9140    2.9420    0.0000 C   0  0
   11.4140    3.8080    0.0000 C   0  0
  1 27  1  0
  2 30  1  0
  3 10  2  0
 14  4  1  1
  5 22  1  0
  8  6  1  1
  6 10  1  0
  6 13  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 15  2  0
 11 16  1  0
 12 14  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 23  1  0
 18 24  2  0
 19 25  2  0
 19 26  1  0
 20 22  2  0
 21 22  1  0
 23 27  2  0
 24 27  1  0
 25 28  1  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00973

> <Synonyms>
Ezetimibe

> <Origin>
Drug

> <PreferredName>
Ezetimibe

> <Canonical_Smiles>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4

> <MMDid>
36090

> <Molecular_Formula>
C24H21F2NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.1489504

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.5840    3.8330    0.0000 O   0  0
    4.8690   -2.5400    0.0000 O   0  0
    3.5800   -1.3830    0.0000 N   0  0
    4.6050    1.0560    0.0000 C   0  0  1  0  0  0
    4.3960    2.0280    0.0000 C   0  0
    5.5940    0.9530    0.0000 C   0  0
    5.9990    1.8610    0.0000 C   0  0
    5.2620    2.5280    0.0000 C   0  0
    3.9370    0.3120    0.0000 C   0  0
    3.5300    2.5280    0.0000 C   0  0
    2.5840    2.2230    0.0000 C   0  0
    3.5300    3.5280    0.0000 C   0  0
    5.2620    3.5280    0.0000 C   0  0
    4.2480   -0.6380    0.0000 C   0  0
    2.0000    3.0280    0.0000 C   0  0
    4.3960    4.0280    0.0000 C   0  0
    3.8910   -2.3330    0.0000 C   0  0
    3.2230   -3.0780    0.0000 C   0  0
    3.5340   -4.0280    0.0000 C   0  0
  1 12  1  0
  1 15  1  0
  2 17  2  0
  3 14  1  0
  3 17  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  1
  5  8  2  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8 13  1  0
  9 14  1  0
 10 11  1  0
 10 12  2  0
 11 15  1  0
 12 16  1  0
 13 16  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00980

> <Synonyms>
Ramelteon

> <Origin>
Drug

> <PreferredName>
Ramelteon

> <Canonical_Smiles>
CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12

> <MMDid>
36091

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
    6.0760    2.6200    0.0000 Cl  0  0
    2.4860   10.7390    0.0000 O   0  0
    0.9480    1.6200    0.0000 O   0  0
    2.6800    4.6200    0.0000 O   0  5
    1.6200   13.2390    0.0000 N   0  3
    2.6800    1.6200    0.0000 N   0  0
    1.8140    3.1200    0.0000 N   0  0
    4.4920    1.8150    0.0000 N   0  0
    4.4920    3.4250    0.0000 N   0  0
    1.6200   12.2390    0.0000 C   0  0
    2.4860   11.7390    0.0000 C   0  0
    3.3520   10.2390    0.0000 C   0  0
    1.6200   14.2390    0.0000 C   0  0
    0.6200   13.2390    0.0000 C   0  0
    3.3520    9.2390    0.0000 C   0  0
    4.2180   10.7390    0.0000 C   0  0
    4.2180    8.7390    0.0000 C   0  0
    5.0840   10.2390    0.0000 C   0  0
    2.4860    8.7390    0.0000 C   0  0
    4.2180   11.7390    0.0000 C   0  0
    4.2180    7.7390    0.0000 C   0  0
    5.9500   10.7390    0.0000 C   0  0
    2.4860    7.7390    0.0000 C   0  0
    5.0840   12.2390    0.0000 C   0  0
    3.5460    2.1200    0.0000 C   0  0
    3.3520    7.2390    0.0000 C   0  0
    5.9500   11.7390    0.0000 C   0  0
    3.5460    3.1200    0.0000 C   0  0
    1.8140    2.1200    0.0000 C   0  0
    2.6800    3.6200    0.0000 C   0  0
    2.6800    0.6200    0.0000 C   0  0
    0.9480    3.6200    0.0000 C   0  0
    5.0760    2.6200    0.0000 C   0  0
  1 33  1  0
  2 11  1  0
  2 12  1  0
  3 29  2  0
  4 30  1  0
  5 10  1  0
  5 13  1  0
  5 14  1  0
  6 25  1  0
  6 29  1  0
  6 31  1  0
  7 29  1  0
  7 30  1  0
  7 32  1  0
  8 25  2  0
  8 33  1  0
  9 28  1  0
  9 33  2  0
 10 11  1  0
 12 15  1  0
 12 16  1  0
 15 17  2  0
 15 19  1  0
 16 18  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 26  2  0
 22 27  2  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 28 30  2  0
M  CHG  2   4  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00985

> <Synonyms>
Dimenhydrinate

> <Origin>
Drug

> <PreferredName>
Dimenhydrinate

> <Canonical_Smiles>
CN1C(=C2N=C(Cl)N=C2N(C)C1=O)[O-].C[NH+](C)CCOC(c3ccccc3)c4ccccc4

> <MMDid>
36092

> <Molecular_Formula>
C24H28ClN5O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.18806771

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    4.8100    1.0970    0.0000 O   0  0
    2.3100    0.2310    0.0000 O   0  0
    4.8100   -0.6350    0.0000 O   0  0
    7.3490    1.5970    0.0000 N   0  3
    6.3980    1.9060    0.0000 C   0  0
    5.8100    1.0970    0.0000 C   0  0
    7.3490    0.5970    0.0000 C   0  0
    3.3100    1.2310    0.0000 C   0  0
    6.3980    0.2880    0.0000 C   0  0
    3.3100    0.2310    0.0000 C   0  0
    2.5010    1.8180    0.0000 C   0  0
    4.1190    1.8180    0.0000 C   0  0
    2.8100    2.7690    0.0000 C   0  0
    3.8100    2.7690    0.0000 C   0  0
    8.3490    1.5970    0.0000 C   0  0
    7.6580    2.5480    0.0000 C   0  0
    4.3100    0.2310    0.0000 C   0  0
    3.3100   -0.7690    0.0000 C   0  0
    4.1760   -1.2690    0.0000 C   0  0
    2.4440   -1.2690    0.0000 C   0  0
    4.1760   -2.2690    0.0000 C   0  0
    2.4440   -2.2690    0.0000 C   0  0
    3.3100   -2.7690    0.0000 C   0  0
  1  6  1  0
  1 17  1  0
  2 10  1  0
  3 17  2  0
  4  5  1  0
  4  7  1  0
  4 15  1  0
  4 16  1  0
  5  6  1  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
 10 17  1  0
 10 18  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00986

> <Synonyms>
Glycopyrrolate

> <Origin>
Drug

> <PreferredName>
Glycopyrrolate

> <Canonical_Smiles>
C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3

> <MMDid>
36093

> <Molecular_Formula>
C19H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
318.207468

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    7.7330   -0.2500    0.0000 O   0  0
    4.2690   -1.2500    0.0000 O   0  0
    6.8670    1.2500    0.0000 O   0  0
    2.5370   -0.2500    0.0000 N   0  0
    5.1350    0.2500    0.0000 C   0  0
    6.0010   -0.2500    0.0000 C   0  0
    4.2690   -0.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
    6.8670    0.2500    0.0000 C   0  0
    8.5990    0.2500    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2  7  2  0
  3  9  2  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6  9  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00992

> <Synonyms>
Methyl aminolevulinate

> <Origin>
Drug

> <PreferredName>
Methyl aminolevulinate

> <Canonical_Smiles>
COC(=O)CCC(=O)CN

> <MMDid>
36094

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    4.4490   -0.0710    0.0000 S   0  0
    4.0130    3.0710    0.0000 O   0  5
    5.1720    1.7840    0.0000 O   0  0
    2.6690    0.0220    0.0000 N   0  0
    6.2610   -1.2660    0.0000 N   0  0
    2.5000    1.6320    0.0000 N   0  0
    3.5830   -1.5710    0.0000 N   0  0
    6.2610   -2.8760    0.0000 N   0  0
    4.2210    2.0930    0.0000 N   0  3
    4.4490   -3.0710    0.0000 N   0  0
    3.5830    0.4290    0.0000 C   0  0
    5.3150   -1.5710    0.0000 C   0  0
    4.4490   -1.0710    0.0000 C   0  0
    3.4780    1.4240    0.0000 C   0  0
    2.0000    0.7660    0.0000 C   0  0
    5.3150   -2.5710    0.0000 C   0  0
    2.4610   -0.9560    0.0000 C   0  0
    6.8450   -2.0710    0.0000 C   0  0
    3.5830   -2.5710    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2  9  1  0
  3  9  2  0
  4 11  1  0
  4 15  1  0
  4 17  1  0
  5 12  1  0
  5 18  1  0
  6 14  1  0
  6 15  2  0
  7 13  2  0
  7 19  1  0
  8 16  1  0
  8 18  2  0
  9 14  1  0
 10 16  1  0
 10 19  2  0
 11 14  2  0
 12 13  1  0
 12 16  2  0
M  CHG  2   2  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00993

> <Synonyms>
Azathioprine

> <Origin>
Drug

> <PreferredName>
Azathioprine

> <Canonical_Smiles>
Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-]

> <MMDid>
36095

> <Molecular_Formula>
C9H7N7O2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.038194

$$$$

  SciTegic01210910592D

 32 30  0  0  1  0            999 V2000
    4.2670   -1.6760    0.0000 Au  0  3
    4.2670   -0.6760    0.0000 S   0  5
    3.4010   -2.1760    0.0000 P   0  3
    5.9990   -0.6760    0.0000 O   0  0
    4.2670    1.3240    0.0000 O   0  0
    5.9990    2.3240    0.0000 O   0  0
    7.7310    1.3240    0.0000 O   0  0
    7.7310   -1.6760    0.0000 O   0  0
    3.4010   -0.1760    0.0000 O   0  0
    7.7310    2.3240    0.0000 O   0  0
    8.5970   -0.1760    0.0000 O   0  0
    9.4630   -1.6760    0.0000 O   0  0
    4.1440   -2.8460    0.0000 C   0  0
    2.4070   -2.0720    0.0000 C   0  0
    2.9940   -3.0900    0.0000 C   0  0
    5.1330    0.8240    0.0000 C   0  0
    5.9990    1.3240    0.0000 C   0  0
    5.1330   -0.1760    0.0000 C   0  0
    6.8650    0.8240    0.0000 C   0  0
    6.8650   -0.1760    0.0000 C   0  0
    3.9360   -3.8240    0.0000 C   0  0
    2.0000   -1.1580    0.0000 C   0  0
    2.0000   -3.1940    0.0000 C   0  0
    7.7310   -0.6760    0.0000 C   0  0
    3.4010    0.8240    0.0000 C   0  0
    6.8650    2.8240    0.0000 C   0  0
    8.5970    0.8240    0.0000 C   0  0
    2.5350    1.3240    0.0000 C   0  0
    6.8650    3.8240    0.0000 C   0  0
    9.4630    1.3240    0.0000 C   0  0
    8.5970   -2.1760    0.0000 C   0  0
    8.5970   -3.1760    0.0000 C   0  0
  2 18  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 18  1  0
  4 20  1  0
  5 16  1  0
  5 25  1  0
  6 17  1  0
  6 26  1  0
  7 19  1  0
  7 27  1  0
  8 24  1  0
  8 31  1  0
  9 25  2  0
 10 26  2  0
 11 27  2  0
 12 31  2  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 24  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 31 32  1  0
M  CHG  3   1   1   2  -1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB00995

> <Synonyms>
Auranofin

> <Origin>
Drug

> <PreferredName>
Auranofin

> <Canonical_Smiles>
[Au+].CC[PH+](CC)CC.CC(=O)OCC1OC([S-])C(OC(=O)C)C(OC(=O)C)C1OC(=O)C

> <MMDid>
36096

> <Molecular_Formula>
C20H35AuO9PS

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
679.141044

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
    8.4100   -2.2150    0.0000 O   0  0
    5.8510    1.5950    0.0000 N   0  0
    2.9790   -1.2650    0.0000 N   0  0
    9.7010   -1.0610    0.0000 N   0  0
    3.6450   -0.5200    0.0000 C   0  0  1  0  0  0
    4.6660   -0.7280    0.0000 C   0  0
    3.3230    0.4710    0.0000 C   0  0
    5.3510    0.0560    0.0000 C   0  0
    4.0260    1.2400    0.0000 C   0  0
    5.0420    1.0070    0.0000 C   0  0
    6.3510    0.0560    0.0000 C   0  0
    6.6600    1.0070    0.0000 C   0  0
    7.0360   -0.7280    0.0000 C   0  0
    7.6750    1.2400    0.0000 C   0  0
    8.0560   -0.5200    0.0000 C   0  0
    2.0000   -1.0610    0.0000 C   0  0
    8.3780    0.4710    0.0000 C   0  0
    8.7220   -1.2650    0.0000 C   0  0
  1 18  2  0
  2 10  1  0
  2 12  1  0
  5  3  1  6
  3 16  1  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 17  2  0
 15 17  1  0
 15 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00998

> <Synonyms>
Frovatriptan

> <Origin>
Drug

> <PreferredName>
Frovatriptan

> <Canonical_Smiles>
CN[C@@H]1CCc2[nH]c3ccc(cc3c2C1)C(=O)N

> <MMDid>
36097

> <Molecular_Formula>
C14H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.137162

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    6.8830    1.9580    0.0000 O   0  0
    8.5810   -1.0620    0.0000 O   0  0
    6.8600   -0.0420    0.0000 O   0  0
    5.1350    4.9920    0.0000 O   0  0
   12.0670   -3.1610    0.0000 O   0  0
    5.1350    1.9920    0.0000 O   0  0
    9.4460   -4.6210    0.0000 O   0  0
    2.5370    4.4920    0.0000 O   0  0
   12.8940   -5.6740    0.0000 O   0  0
    3.4030    5.9920    0.0000 O   0  0
   13.7830   -4.1880    0.0000 O   0  0
    7.7320    0.4480    0.0000 C   0  0
    7.7440    1.4480    0.0000 C   0  0
    8.5920   -0.0620    0.0000 C   0  0
    6.8950    2.9580    0.0000 C   0  0
    6.0010    3.4920    0.0000 C   0  0
    9.4410   -1.5720    0.0000 C   0  0
    6.0010    4.4920    0.0000 C   0  0
   10.3350   -3.1340    0.0000 C   0  0
    9.4330   -2.6140    0.0000 C   0  0
   11.2080   -2.6480    0.0000 C   0  0
    7.8010    3.4720    0.0000 C   0  0
    5.1350    2.9920    0.0000 C   0  0
   10.3510   -1.0650    0.0000 C   0  0
    6.8950    5.0270    0.0000 C   0  0
   11.2410   -1.6070    0.0000 C   0  0
    7.8010    4.5130    0.0000 C   0  0
   10.3200   -4.1340    0.0000 C   0  0
    4.2690    3.4920    0.0000 C   0  0
    4.2690    4.4920    0.0000 C   0  0
   11.1780   -4.6480    0.0000 C   0  0
   12.0510   -4.1610    0.0000 C   0  0
    3.4030    4.9920    0.0000 C   0  0
   12.9100   -4.6740    0.0000 C   0  0
  1 13  1  0
  1 15  1  0
  2 14  1  0
  2 17  1  0
  3 12  1  0
  4 18  1  0
  4 30  1  0
  5 21  1  0
  5 32  1  0
  6 23  2  0
  7 28  2  0
  8 33  1  0
  9 34  1  0
 10 33  2  0
 11 34  2  0
 12 13  1  0
 12 14  1  0
 15 16  2  0
 15 22  1  0
 16 18  1  0
 16 23  1  0
 17 20  1  0
 17 24  2  0
 18 25  2  0
 19 20  2  0
 19 21  1  0
 19 28  1  0
 21 26  2  0
 22 27  2  0
 23 29  1  0
 24 26  1  0
 25 27  1  0
 28 31  1  0
 29 30  2  0
 30 33  1  0
 31 32  2  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01003

> <Synonyms>
Cromoglicate

> <Origin>
Drug

> <PreferredName>
Cromoglicate

> <Canonical_Smiles>
OC(COc1ccc2OC(=CC(=O)c2c1)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O

> <MMDid>
36098

> <Molecular_Formula>
C23H16O11

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.069265

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    7.3700    0.4270    0.0000 O   0  0
    7.3240    3.0730    0.0000 O   0  0
    8.9700    2.5350    0.0000 O   0  0
    4.2690   -3.5340    0.0000 O   0  0
    6.0810   -0.7290    0.0000 N   0  0
    4.2690   -0.5340    0.0000 N   0  0
    6.0810   -2.3390    0.0000 N   0  0
    3.4030   -2.0340    0.0000 N   0  0
    2.5370   -0.5340    0.0000 N   0  0
    7.6810    1.3780    0.0000 C   0  0
    6.3920    0.2210    0.0000 C   0  0
    5.1350   -1.0340    0.0000 C   0  0
    5.1350   -2.0340    0.0000 C   0  0
    6.6650   -1.5340    0.0000 C   0  0
    7.0130    2.1220    0.0000 C   0  0
    8.6600    1.5840    0.0000 C   0  0
    4.2690   -2.5340    0.0000 C   0  0
    3.4030   -1.0340    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  2 15  1  0
  3 16  1  0
  4 17  2  0
  5 11  1  0
  5 12  1  0
  5 14  1  0
  6 12  1  0
  6 18  1  0
  7 13  1  0
  7 14  2  0
  8 17  1  0
  8 18  2  0
  9 18  1  0
 10 15  1  0
 10 16  1  0
 12 13  2  0
 13 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01004

> <Synonyms>
Ganciclovir

> <Origin>
Drug

> <PreferredName>
Ganciclovir

> <Canonical_Smiles>
NC1=NC(=O)c2ncn(COC(CO)CO)c2N1

> <MMDid>
36099

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    4.0000   -4.0170    0.0000 F   0  0
    2.0000   -4.0170    0.0000 F   0  0
    3.0000   -5.0170    0.0000 F   0  0
    5.5980    1.4830    0.0000 N   0  0
    6.4640    1.9830    0.0000 C   0  0  1  0  0  0
    5.5980    0.4830    0.0000 C   0  0
    6.4640    2.9830    0.0000 C   0  0
    4.7320   -0.0170    0.0000 C   0  0
    4.7320   -1.0170    0.0000 C   0  0
    7.3300    3.4830    0.0000 C   0  0
    7.3300    1.4830    0.0000 C   0  0
    7.3300    4.4830    0.0000 C   0  0
    3.8660   -1.5170    0.0000 C   0  0
    5.5980    3.4830    0.0000 C   0  0
    8.2240    2.9480    0.0000 C   0  0
    6.4640    4.9830    0.0000 C   0  0
    5.5980    4.4830    0.0000 C   0  0
    3.8660   -2.5170    0.0000 C   0  0
    8.2240    5.0170    0.0000 C   0  0
    3.0000   -1.0170    0.0000 C   0  0
    3.0000   -3.0170    0.0000 C   0  0
    9.1300    3.4620    0.0000 C   0  0
    9.1300    4.5040    0.0000 C   0  0
    2.1340   -1.5170    0.0000 C   0  0
    2.1340   -2.5170    0.0000 C   0  0
    3.0000   -4.0170    0.0000 C   0  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5 11  1  1
  6  8  1  0
  7 10  1  0
  7 14  2  0
  8  9  1  0
  9 13  1  0
 10 12  1  0
 10 15  2  0
 12 16  1  0
 12 19  2  0
 13 18  2  0
 13 20  1  0
 14 17  1  0
 15 22  1  0
 16 17  2  0
 18 21  1  0
 19 23  1  0
 20 24  2  0
 21 25  2  0
 21 26  1  0
 22 23  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01012

> <Synonyms>
Cinacalcet

> <Origin>
Drug

> <PreferredName>
Cinacalcet

> <Canonical_Smiles>
C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23

> <MMDid>
36100

> <Molecular_Formula>
C22H22F3N

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.1704336

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
   10.8720    1.1660    0.0000 Cl  0  0
    5.0180   -0.1370    0.0000 F   0  0
    8.0320    1.3530    0.0000 O   0  0
    4.7950    0.5970    0.0000 O   0  0
    9.5580    1.9010    0.0000 O   0  0
    9.1930    2.6380    0.0000 O   0  0
    2.0000   -2.9560    0.0000 O   0  0
    7.3930    0.0970    0.0000 C   0  0  1  0  0  0
    7.3930   -0.9030    0.0000 C   0  0  2  0  0  0
    6.5270   -1.4030    0.0000 C   0  0  1  0  0  0
    5.6610   -0.9030    0.0000 C   0  0  1  0  0  0
    8.3390    0.4020    0.0000 C   0  0  1  0  0  0
    8.3390   -1.2080    0.0000 C   0  0
    6.5270    0.5970    0.0000 C   0  0
    8.9230   -0.4030    0.0000 C   0  0  2  0  0  0
    5.6610    0.0970    0.0000 C   0  0  2  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  1  0  0  0
    6.5430   -2.4450    0.0000 C   0  0
    7.3930    1.0970    0.0000 C   0  0
    5.6450   -2.9720    0.0000 C   0  0
    4.7430   -2.4520    0.0000 C   0  0
    9.1490    0.9880    0.0000 C   0  0
    9.9230   -0.4030    0.0000 C   0  0
    4.4160   -0.4680    0.0000 C   0  0
    3.8240   -0.8460    0.0000 C   0  0
    3.8080   -3.0010    0.0000 C   0  0
   10.0620    0.5800    0.0000 C   0  0
    2.8760   -1.3740    0.0000 C   0  0
    8.2420    2.3310    0.0000 C   0  0
    2.8680   -2.4590    0.0000 C   0  0
    7.5000    3.0010    0.0000 C   0  0
    6.5480    2.6940    0.0000 C   0  0
  1 27  1  0
 11  2  1  6
 12  3  1  6
  3 29  1  0
 16  4  1  1
  5 22  2  0
  6 29  2  0
  7 30  2  0
  8  9  1  0
  8 12  1  0
  8 14  1  6
  8 19  1  1
  9 10  1  0
  9 13  1  1
 10 11  1  0
 10 18  1  6
 11 16  1  0
 11 17  1  0
 12 15  1  0
 12 22  1  1
 13 15  1  0
 14 16  1  0
 15 23  1  1
 17 21  1  0
 17 24  1  1
 17 25  1  6
 18 20  1  0
 20 21  1  0
 21 26  2  0
 22 27  1  0
 25 28  2  0
 26 30  1  0
 28 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01013

> <Synonyms>
Clobetasol

> <Origin>
Drug

> <PreferredName>
Clobetasol

> <Canonical_Smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl

> <MMDid>
36101

> <Molecular_Formula>
C25H32ClFO5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.19223091

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
    9.7940   -3.3100    0.0000 O   0  0
   14.1240   -1.8100    0.0000 O   0  0
   13.2580   -3.3100    0.0000 O   0  0
    2.0000    1.1900    0.0000 O   0  0
    4.5980    2.6900    0.0000 O   0  0
    2.8660    2.6900    0.0000 O   0  0
   10.6600   -1.8100    0.0000 N   0  0
    6.3300   -0.3100    0.0000 N   0  0
    5.4640   -0.8100    0.0000 N   0  0
   11.5260   -2.3100    0.0000 C   0  0
    8.9280   -1.8100    0.0000 C   0  0
    7.1960   -0.8100    0.0000 C   0  0
   12.3920   -1.8100    0.0000 C   0  0
    9.7940   -2.3100    0.0000 C   0  0
    8.0620   -2.3100    0.0000 C   0  0
    8.9280   -0.8100    0.0000 C   0  0
    7.1960   -1.8100    0.0000 C   0  0
    8.0620   -0.3100    0.0000 C   0  0
    4.5980   -0.3100    0.0000 C   0  0
    4.5980    0.6900    0.0000 C   0  0
    3.7320    1.1900    0.0000 C   0  0
   13.2580   -2.3100    0.0000 C   0  0
    3.7320   -0.8100    0.0000 C   0  0
    2.8660    0.6900    0.0000 C   0  0
    2.8660   -0.3100    0.0000 C   0  0
    3.7320    2.1900    0.0000 C   0  0
  1 14  2  0
  2 22  1  0
  3 22  2  0
  4 24  2  0
  5 26  1  0
  6 26  2  0
  7 10  1  0
  7 14  1  0
  8  9  1  0
  8 12  1  0
  9 19  2  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 22  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
 19 23  1  0
 20 21  2  0
 21 24  1  0
 21 26  1  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01014

> <Synonyms>
Balsalazide

> <Origin>
Drug

> <PreferredName>
Balsalazide

> <Canonical_Smiles>
OC(=O)CCNC(=O)c1ccc(N\N=C/2\C=CC(=O)C(=C2)C(=O)O)cc1

> <MMDid>
36102

> <Molecular_Formula>
C17H15N3O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.096087

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    6.0680    1.5970    0.0000 O   0  0
    6.9340    2.0970    0.0000 O   0  0
    4.6840    2.0030    0.0000 O   0  0
    8.6820    2.1320    0.0000 O   0  0
    3.4040   -0.9270    0.0000 O   0  0
   10.5190    2.1750    0.0000 O   0  0
    2.5360    0.6240    0.0000 O   0  0
    5.1850   -1.9380    0.0000 N   0  0
   10.5190   -1.9810    0.0000 N   0  0
    3.4080    2.1210    0.0000 N   0  0
    6.0680   -0.4030    0.0000 C   0  0  1  0  0  0
    6.0680    0.5970    0.0000 C   0  0  1  0  0  0
    6.9340   -0.9030    0.0000 C   0  0
    7.8000   -0.4030    0.0000 C   0  0  1  0  0  0
    5.1740   -0.9380    0.0000 C   0  0  1  0  0  0
    7.8000    0.5970    0.0000 C   0  0
    6.9340    1.0970    0.0000 C   0  0
    8.6940   -0.9380    0.0000 C   0  0
    5.1740    1.1320    0.0000 C   0  0
    4.2680   -0.4240    0.0000 C   0  0
    9.6000   -0.4240    0.0000 C   0  0
    8.6940    1.1320    0.0000 C   0  0
    4.2680    0.6180    0.0000 C   0  0
    9.6000    0.6180    0.0000 C   0  0
   10.5310   -0.9810    0.0000 C   0  0
    4.3250   -2.4480    0.0000 C   0  0
    6.0570   -2.4280    0.0000 C   0  0
   10.5310    1.1750    0.0000 C   0  0
    3.4040    1.1210    0.0000 C   0  0
   11.4750   -0.4460    0.0000 C   0  0
   11.4750    0.6390    0.0000 C   0  0
    9.6480   -2.4710    0.0000 C   0  0
   11.3800   -2.4910    0.0000 C   0  0
 12  1  1  6
  2 17  2  0
  3 19  2  0
  4 22  1  0
  5 20  2  0
  6 28  1  0
  7 29  1  0
 15  8  1  6
  8 26  1  0
  8 27  1  0
  9 25  1  0
  9 32  1  0
  9 33  1  0
 10 29  1  0
 11 12  1  0
 11 13  1  1
 11 15  1  0
 12 17  1  0
 12 19  1  1
 13 14  1  0
 14 16  1  0
 14 18  1  1
 15 20  1  0
 16 17  1  0
 16 22  2  0
 18 21  1  0
 19 23  1  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
 22 24  1  0
 23 29  2  0
 24 28  1  0
 25 30  2  0
 28 31  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01017

> <Synonyms>
Minocycline

> <Origin>
Drug

> <PreferredName>
Minocycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(/N)\O)\C1=O)O)N(C)C

> <MMDid>
36103

> <Molecular_Formula>
C23H27N3O7

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.184902

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    5.4640   -1.1550    0.0000 Cl  0  0
    2.0000   -1.1550    0.0000 Cl  0  0
    5.4640   -0.1550    0.0000 O   0  0
    4.5980    1.3450    0.0000 N   0  0
    5.4640    2.8450    0.0000 N   0  0
    6.3300    1.3450    0.0000 N   0  0
    3.7320   -1.1550    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    4.5980   -1.6550    0.0000 C   0  0
    2.8660   -1.6550    0.0000 C   0  0
    4.5980   -2.6550    0.0000 C   0  0
    2.8660   -2.6550    0.0000 C   0  0
    4.5980    0.3450    0.0000 C   0  0
    3.7320   -3.1550    0.0000 C   0  0
    5.4640    1.8450    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3 13  2  0
  4 13  1  0
  4 15  2  0
  5 15  1  0
  6 15  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  8 13  1  0
  9 11  1  0
 10 12  2  0
 11 14  2  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01018

> <Synonyms>
Guanfacine

> <Origin>
Drug

> <PreferredName>
Guanfacine

> <Canonical_Smiles>
NC(=NC(=O)Cc1c(Cl)cccc1Cl)N

> <MMDid>
36104

> <Molecular_Formula>
C9H9Cl2N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.01226742

$$$$

  SciTegic01210910592D

 36 40  0  0  1  0            999 V2000
    3.4400   -1.6900    0.0000 Cl  0  0
    5.1720   -4.6900    0.0000 Cl  0  0
    6.1720   -0.6900    0.0000 O   0  0
    4.8630    0.2610    0.0000 O   0  0
    7.6400    1.5480    0.0000 O   0  0
   15.0410    3.0420    0.0000 O   0  0
   11.4450    2.7840    0.0000 N   0  0
   13.3470    3.4030    0.0000 N   0  0
    3.4780   -0.3300    0.0000 N   0  0
    2.6690    1.0720    0.0000 N   0  0
    5.1720   -0.6900    0.0000 C   0  0  2  0  0  0
    6.4810    0.2610    0.0000 C   0  0  1  0  0  0
    5.6720    0.8490    0.0000 C   0  0
    4.2210   -0.9990    0.0000 C   0  0
    5.1720   -1.6900    0.0000 C   0  0
    7.4320    0.5700    0.0000 C   0  0
   11.6520    3.7630    0.0000 C   0  0
   12.1880    2.1150    0.0000 C   0  0
   12.6040    4.0720    0.0000 C   0  0
   13.1390    2.4240    0.0000 C   0  0
   10.4940    2.4760    0.0000 C   0  0
    4.3060   -2.1900    0.0000 C   0  0
    6.0380   -2.1900    0.0000 C   0  0
    8.5910    1.8580    0.0000 C   0  0
   14.2980    3.7120    0.0000 C   0  0
   10.2860    1.4970    0.0000 C   0  0
    9.7500    3.1450    0.0000 C   0  0
    2.5000   -0.5380    0.0000 C   0  0
    3.5830    0.6650    0.0000 C   0  0
    9.3340    1.1880    0.0000 C   0  0
    8.7990    2.8360    0.0000 C   0  0
    4.3060   -3.1900    0.0000 C   0  0
    6.0380   -3.1900    0.0000 C   0  0
    5.1720   -3.6900    0.0000 C   0  0
    2.0000    0.3280    0.0000 C   0  0
   14.5060    4.6900    0.0000 C   0  0
  1 22  1  0
  2 34  1  0
  3 11  1  0
  3 12  1  0
 11  4  1  6
  4 13  1  0
  5 16  1  0
  5 24  1  0
  6 25  2  0
  7 17  1  0
  7 18  1  0
  7 21  1  0
  8 19  1  0
  8 20  1  0
  8 25  1  0
  9 14  1  0
  9 28  1  0
  9 29  1  0
 10 29  2  0
 10 35  1  0
 11 14  1  1
 11 15  1  0
 12 13  1  0
 12 16  1  1
 15 22  2  0
 15 23  1  0
 17 19  1  0
 18 20  1  0
 21 26  2  0
 21 27  1  0
 22 32  1  0
 23 33  2  0
 24 30  2  0
 24 31  1  0
 25 36  1  0
 26 30  1  0
 27 31  2  0
 28 35  2  0
 32 34  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01026

> <Synonyms>
Ketoconazole

> <Origin>
Drug

> <PreferredName>
Ketoconazole

> <Canonical_Smiles>
CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2

> <MMDid>
36105

> <Molecular_Formula>
C26H28Cl2N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.14876142

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    4.7690    1.1830    0.0000 O   0  0
    6.1350   -1.1830    0.0000 O   0  0
    3.4030   -1.1830    0.0000 O   0  0
    2.5370    0.3170    0.0000 N   0  0
    5.2690    0.3170    0.0000 C   0  0  1  0  0  0
    4.2690    0.3170    0.0000 C   0  0  2  0  0  0
    6.1350   -0.1830    0.0000 C   0  0
    7.0010    0.3170    0.0000 C   0  0
    3.4030   -0.1830    0.0000 C   0  0
    7.8670   -0.1830    0.0000 C   0  0
    8.7330    0.3170    0.0000 C   0  0
    9.5990   -0.1830    0.0000 C   0  0
   10.4650    0.3170    0.0000 C   0  0
   11.3310   -0.1830    0.0000 C   0  0
   12.1970    0.3170    0.0000 C   0  0
   13.0630   -0.1830    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  2  7  2  0
  3  9  2  0
  4  9  1  0
  5  6  1  0
  5  7  1  6
  6  9  1  6
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01034

> <Synonyms>
Cerulenin

> <Origin>
Drug

> <PreferredName>
Cerulenin

> <Canonical_Smiles>
CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(=O)N

> <MMDid>
36106

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    7.1960   -4.2930    0.0000 S   0  0
    2.0000    3.7070    0.0000 O   0  0
   10.7220   -1.2680    0.0000 O   0  0
    5.4640    0.7070    0.0000 N   0  0
    3.7320    1.7070    0.0000 N   0  0
    7.1960   -2.2930    0.0000 N   0  0
    4.5980    0.2070    0.0000 C   0  0
    5.4640    1.7070    0.0000 C   0  0
    3.7320    0.7070    0.0000 C   0  0
    4.5980    2.2070    0.0000 C   0  0
    6.3300    0.2070    0.0000 C   0  0
    6.3300   -0.7930    0.0000 C   0  0
    2.8660    2.2070    0.0000 C   0  0
    7.1960   -1.2930    0.0000 C   0  0
    2.8660    3.2070    0.0000 C   0  0
    8.0620   -2.7930    0.0000 C   0  0
    6.3300   -2.7930    0.0000 C   0  0
    8.0620   -3.7930    0.0000 C   0  0
    6.3300   -3.7930    0.0000 C   0  0
    8.9560   -2.2580    0.0000 C   0  0
    5.4360   -2.2580    0.0000 C   0  0
    9.8620   -2.7720    0.0000 C   0  0
    8.9560   -4.3270    0.0000 C   0  0
    5.4360   -4.3270    0.0000 C   0  0
    9.8620   -3.8140    0.0000 C   0  0
    4.5300   -2.7720    0.0000 C   0  0
    4.5300   -3.8140    0.0000 C   0  0
   10.7260   -2.2680    0.0000 C   0  0
   11.5940   -2.7650    0.0000 C   0  0
   12.4580   -2.2620    0.0000 C   0  0
  1 18  1  0
  1 19  1  0
  2 15  1  0
  3 28  2  0
  4  7  1  0
  4  8  1  0
  4 11  1  0
  5  9  1  0
  5 10  1  0
  5 13  1  0
  6 14  1  0
  6 16  1  0
  6 17  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 12 14  1  0
 13 15  1  0
 16 18  2  0
 16 20  1  0
 17 19  2  0
 17 21  1  0
 18 23  1  0
 19 24  1  0
 20 22  2  0
 21 26  2  0
 22 25  1  0
 22 28  1  0
 23 25  2  0
 24 27  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01038

> <Synonyms>
Carphenazine

> <Origin>
Drug

> <PreferredName>
Carphenazine

> <Canonical_Smiles>
CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1

> <MMDid>
36107

> <Molecular_Formula>
C24H31N3O2S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.213698

$$$$

  SciTegic01210910592D

 35 34  0  0  0  0            999 V2000
    7.0750    7.2360    0.0000 S   0  0
    7.0750    3.3950    0.0000 S   0  0
    0.5370    4.1200    0.0000 O   0  0
    6.2090    6.7360    0.0000 O   0  0
    6.2090    2.8950    0.0000 O   0  0
    9.6730    7.7360    0.0000 O   0  0
    9.6730    3.8950    0.0000 O   0  0
    7.5750    6.3700    0.0000 O   0  0
    6.5750    8.1020    0.0000 O   0  0
    7.5750    2.5290    0.0000 O   0  0
    6.5750    4.2610    0.0000 O   0  0
    2.2690   10.1200    0.0000 N   0  0
    0.5370   10.1200    0.0000 N   0  0
    3.1350    0.6200    0.0000 N   0  0
    1.4030    0.6200    0.0000 N   0  0
    1.4030    6.6200    0.0000 C   0  0
    2.2690    4.1200    0.0000 C   0  0
    1.4030    8.6200    0.0000 C   0  0
    1.4030    5.6200    0.0000 C   0  0
    2.2690    5.1200    0.0000 C   0  0
    0.5370    7.1200    0.0000 C   0  0
    2.2690    7.1200    0.0000 C   0  0
    0.5370    8.1200    0.0000 C   0  0
    2.2690    8.1200    0.0000 C   0  0
    1.4030    3.6200    0.0000 C   0  0
    3.1350    3.6200    0.0000 C   0  0
    2.2690    2.1200    0.0000 C   0  0
    1.4030    2.6200    0.0000 C   0  0
    3.1350    2.6200    0.0000 C   0  0
    1.4030    9.6200    0.0000 C   0  0
    7.9410    7.7360    0.0000 C   0  0
    7.9410    3.8950    0.0000 C   0  0
    2.2690    1.1200    0.0000 C   0  0
    8.8070    7.2360    0.0000 C   0  0
    8.8070    3.3950    0.0000 C   0  0
  1  4  1  0
  1  8  2  0
  1  9  2  0
  1 31  1  0
  2  5  1  0
  2 10  2  0
  2 11  2  0
  2 32  1  0
  3 25  2  0
  6 34  1  0
  7 35  1  0
 12 30  1  0
 13 30  1  0
 14 33  1  0
 15 33  2  0
 16 19  2  0
 16 21  1  0
 16 22  1  0
 17 20  2  0
 17 25  1  0
 17 26  1  0
 18 23  1  0
 18 24  1  0
 18 30  2  0
 19 20  1  0
 21 23  2  0
 22 24  2  0
 25 28  1  0
 26 29  2  0
 27 28  2  0
 27 29  1  0
 27 33  1  0
 31 34  1  0
 32 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01040

> <Synonyms>
Hydroxystilbamidine Isethionate

> <Origin>
Drug

> <PreferredName>
Hydroxystilbamidine Isethionate

> <Canonical_Smiles>
NC(=C1C=CC(=C\C=C/2\C=CC(=CC2=O)C(=N)N)C=C1)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O

> <MMDid>
36108

> <Molecular_Formula>
C20H28N4O9S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.129773

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    2.5370    4.3100    0.0000 Cl  0  0
    6.0010    4.3100    0.0000 Cl  0  0
    2.5370   -3.6900    0.0000 O   0  0
    4.2690   -3.6900    0.0000 O   0  0
    4.2690    2.3100    0.0000 N   0  0
    2.5370   -1.6900    0.0000 N   0  0
    4.2690    1.3100    0.0000 C   0  0
    4.2690   -1.6900    0.0000 C   0  0
    4.2690   -0.6900    0.0000 C   0  0
    3.4030    2.8100    0.0000 C   0  0
    5.1350    2.8100    0.0000 C   0  0
    3.4030   -2.1900    0.0000 C   0  0
    3.4030    0.8100    0.0000 C   0  0
    5.1350    0.8100    0.0000 C   0  0
    3.4030   -0.1900    0.0000 C   0  0
    5.1350   -0.1900    0.0000 C   0  0
    3.4030    3.8100    0.0000 C   0  0
    5.1350    3.8100    0.0000 C   0  0
    3.4030   -3.1900    0.0000 C   0  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 19  2  0
  5  7  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8  9  1  0
  8 12  1  0
  9 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01042

> <Synonyms>
Melphalan

> <Origin>
Drug

> <PreferredName>
Melphalan

> <Canonical_Smiles>
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O

> <MMDid>
36109

> <Molecular_Formula>
C13H18Cl2N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.07453342

$$$$

  SciTegic01210910592D

 59 63  0  0  1  0            999 V2000
    6.7450   -2.0970    0.0000 O   0  0
    5.0200   -1.7190    0.0000 O   0  0
    2.4930   -2.2590    0.0000 O   0  0
    8.4700   -2.6440    0.0000 O   0  0
   10.8640   -2.9430    0.0000 O   0  0
   11.3370   -1.0380    0.0000 O   0  0
    7.6530   -0.4510    0.0000 O   0  0
    9.5700   -2.7700    0.0000 O   0  0
    9.7340    2.1300    0.0000 O   0  0
    7.9860    2.1640    0.0000 O   0  0
    7.9860   -1.9050    0.0000 O   0  0
    6.0330    1.4880    0.0000 O   0  0
    5.7280    0.8540    0.0000 N   0  0
    6.0680    2.8250    0.0000 N   0  0
    5.5580   -0.1310    0.0000 N   0  0
    6.1700    0.2100    0.0000 N   0  0
    6.1080   -2.5200    0.0000 C   0  0  2  0  0  0
    5.1260   -2.7130    0.0000 C   0  0  1  0  0  0
    6.9380   -3.0780    0.0000 C   0  0  1  0  0  0
    4.4690   -1.9600    0.0000 C   0  0  1  0  0  0
    7.9190   -2.8850    0.0000 C   0  0  1  0  0  0
    3.4880   -2.1520    0.0000 C   0  0  2  0  0  0
    5.7840   -3.4660    0.0000 C   0  0
    8.5760   -3.6390    0.0000 C   0  0  2  0  0  0
    2.8300   -1.3990    0.0000 C   0  0  1  0  0  0
    3.9110   -2.7900    0.0000 C   0  0
    7.2260   -3.6060    0.0000 C   0  0
    2.0000   -0.8410    0.0000 C   0  0
    9.5580   -3.4460    0.0000 C   0  0
    3.1540   -0.4530    0.0000 C   0  0
    7.4980   -1.4390    0.0000 C   0  0
   10.5040   -3.7700    0.0000 C   0  0
    2.7140    0.4450    0.0000 C   0  0
    9.2780   -2.0550    0.0000 C   0  0
   10.9320   -1.9450    0.0000 C   0  0  1  0  0  0
    8.4800   -1.2470    0.0000 C   0  0
    9.7340   -0.8700    0.0000 C   0  0
    9.9430   -1.8420    0.0000 C   0  0
   10.6000   -0.3700    0.0000 C   0  0
    8.8680   -0.3700    0.0000 C   0  0
    3.6120    0.8850    0.0000 C   0  0
   11.9260   -2.0490    0.0000 C   0  0
    8.8680    0.6300    0.0000 C   0  0
   10.6000    0.6300    0.0000 C   0  0
    9.7340    1.1300    0.0000 C   0  0
    7.9740   -0.9050    0.0000 C   0  0
    6.6660    1.2000    0.0000 C   0  0
    4.9590    1.4940    0.0000 C   0  0
    7.0680   -0.3910    0.0000 C   0  0
    6.8360    2.1860    0.0000 C   0  0
    5.1290    2.4800    0.0000 C   0  0
    7.0680    0.6500    0.0000 C   0  0
    7.9740    1.1640    0.0000 C   0  0
    4.4420    0.3280    0.0000 C   0  0
   11.4660    1.1300    0.0000 C   0  0
    6.2040   -0.8950    0.0000 C   0  0
    5.3400    0.7680    0.0000 C   0  0
    6.2380    3.8110    0.0000 C   0  0
    3.8530    1.1360    0.0000 C   0  0
 19  1  1  1
  1 31  1  0
 18  2  1  6
 22  3  1  1
  4 24  1  0
  4 34  1  0
  5 32  1  0
 35  5  1  6
  6 35  1  0
  6 39  1  0
  7 31  2  0
  8 38  2  0
  9 45  1  0
 10 53  1  0
 11 46  2  0
 12 57  2  0
 13 15  1  0
 13 47  1  0
 13 48  1  0
 14 50  1  0
 14 51  1  0
 14 58  1  0
 15 56  1  0
 16 52  1  0
 16 57  1  0
 17 18  1  0
 19 17  1  0
 17 23  1  1
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 26  1  1
 21 24  1  1
 21 27  1  0
 22 25  1  0
 24 29  1  1
 25 28  1  1
 25 30  1  0
 29 32  2  0
 30 33  2  0
 31 36  1  0
 33 41  1  0
 35 38  1  0
 35 42  1  1
 37 38  1  0
 37 39  1  0
 37 40  2  0
 39 44  2  0
 40 43  1  0
 40 46  1  0
 41 54  2  0
 43 45  2  0
 43 53  1  0
 44 45  1  0
 44 55  1  0
 46 49  1  0
 47 50  1  0
 48 51  1  0
 49 52  1  0
 49 56  2  0
 52 53  2  0
 54 57  1  0
 54 59  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01045

> <Synonyms>
Rifampin

> <Origin>
Drug

> <PreferredName>
Rifampin

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)\C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)\C(=C/NN5CCN(C)CC5)\C(=O)c4c3C2=O)O

> <MMDid>
36110

> <Molecular_Formula>
C43H58N4O12

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
822.405126

$$$$

  SciTegic01210910592D

 35 39  0  0  1  0            999 V2000
    5.9500    1.6550    0.0000 F   0  0
    2.9440   -0.8090    0.0000 F   0  0
    9.0590   -1.0580    0.0000 O   0  0
    8.4070   -2.5190    0.0000 O   0  0
    6.4740    2.2160    0.0000 O   0  0
    8.7830    0.6300    0.0000 O   0  0
   10.6090   -0.1850    0.0000 O   0  0
    2.0000    2.8600    0.0000 O   0  0
   11.6260   -1.5870    0.0000 O   0  0
    7.3400   -0.2840    0.0000 C   0  0  1  0  0  0
    6.4740   -0.7840    0.0000 C   0  0  2  0  0  0
    5.6080   -0.2840    0.0000 C   0  0  1  0  0  0
    8.0770   -0.9520    0.0000 C   0  0  1  0  0  0
    5.6080    0.7160    0.0000 C   0  0  1  0  0  0
    7.6720   -1.8590    0.0000 C   0  0  1  0  0  0
    6.6830   -1.7560    0.0000 C   0  0
    7.3400    0.7160    0.0000 C   0  0
    6.4740    1.2160    0.0000 C   0  0  2  0  0  0
    4.7140    1.2500    0.0000 C   0  0  1  0  0  0
    4.7140   -0.8190    0.0000 C   0  0
    8.2060    0.2160    0.0000 C   0  0
    3.8080   -0.3050    0.0000 C   0  0  1  0  0  0
    8.8860   -0.3640    0.0000 C   0  0
    9.2630   -2.0250    0.0000 C   0  0
    3.8080    0.7360    0.0000 C   0  0
    5.3630    2.0110    0.0000 C   0  0
    4.7390    2.3350    0.0000 C   0  0
    9.8000   -0.7720    0.0000 C   0  0
    9.7620   -2.8920    0.0000 C   0  0
   10.2420   -1.8180    0.0000 C   0  0
    2.8640    1.2720    0.0000 C   0  0
    3.8080    2.8920    0.0000 C   0  0
    2.8640    2.3560    0.0000 C   0  0
   11.5220   -0.5920    0.0000 C   0  0
   12.3320   -0.0050    0.0000 C   0  0
 14  1  1  6
 22  2  1  6
 13  3  1  6
  3 24  1  0
 15  4  1  6
  4 24  1  0
 18  5  1  1
  6 23  2  0
  7 28  1  0
  7 34  1  0
  8 33  2  0
  9 34  2  0
 10 11  1  0
 10 13  1  0
 10 17  1  6
 10 21  1  1
 11 12  1  0
 11 16  1  1
 12 14  1  0
 12 20  1  6
 13 15  1  0
 13 23  1  1
 14 18  1  0
 14 19  1  0
 15 16  1  0
 17 18  1  0
 19 25  1  0
 19 26  1  1
 19 27  1  6
 20 22  1  0
 22 25  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  2  0
 27 32  2  0
 31 33  1  0
 32 33  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01047

> <Synonyms>
Fluocinonide

> <Origin>
Drug

> <PreferredName>
Fluocinonide

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <MMDid>
36111

> <Molecular_Formula>
C26H32F2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.2116114

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    8.0520    3.8230    0.0000 O   0  0
    4.2690   -2.8210    0.0000 N   0  0
    6.0810   -0.0160    0.0000 N   0  0
    6.0810   -1.6250    0.0000 N   0  0
    3.4030   -1.3210    0.0000 N   0  0
    4.2690    0.1790    0.0000 N   0  0
    2.5370    0.1790    0.0000 N   0  0
    3.4030   -3.3210    0.0000 C   0  0
    2.9030   -4.1870    0.0000 C   0  0
    2.4030   -3.3210    0.0000 C   0  0
    6.3920    0.9350    0.0000 C   0  0
    7.3440    1.2420    0.0000 C   0  0
    7.3450    2.2420    0.0000 C   0  0  2  0  0  0
    5.8060    1.7450    0.0000 C   0  0
    6.3950    2.5530    0.0000 C   0  0
    4.2690   -1.8210    0.0000 C   0  0
    5.1350   -0.3210    0.0000 C   0  0
    5.1350   -1.3210    0.0000 C   0  0
    8.1550    2.8280    0.0000 C   0  0
    6.6650   -0.8210    0.0000 C   0  0
    3.4030   -0.3210    0.0000 C   0  0
  1 19  1  0
  2  8  1  0
  2 16  1  0
  3 11  1  0
  3 17  1  0
  3 20  1  0
  4 18  1  0
  4 20  2  0
  5 16  1  0
  5 21  2  0
  6 17  2  0
  6 21  1  0
  7 21  1  0
  8  9  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 13 15  1  0
 13 19  1  6
 14 15  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01048

> <Synonyms>
Abacavir

> <Origin>
Drug

> <PreferredName>
Abacavir

> <Canonical_Smiles>
Nc1nc(NC2CC2)c3ncn(C4C[C@@H](CO)C=C4)c3n1

> <MMDid>
36112

> <Molecular_Formula>
C14H18N6O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.154209

$$$$

  SciTegic01210910592D

 43 49  0  0  1  0            999 V2000
    2.9610    2.1240    0.0000 O   0  0
    2.3640    3.1360    0.0000 O   0  0
    5.1130    5.4690    0.0000 O   0  0
    5.4760    1.5570    0.0000 O   0  0
    3.3460   -0.9050    0.0000 O   0  0
    4.3540    2.9340    0.0000 N   0  0
    3.5330    4.7580    0.0000 N   0  0
    4.2060    0.5980    0.0000 N   0  0
    6.8780   -0.9050    0.0000 N   0  0
    8.0600   -5.0220    0.0000 N   0  0
    3.3590    3.0350    0.0000 C   0  0
    2.9490    3.9470    0.0000 C   0  0
    4.9390    3.7450    0.0000 C   0  0
    3.7020    1.4620    0.0000 C   0  0
    5.9340    3.6450    0.0000 C   0  0
    2.0030    4.2530    0.0000 C   0  0
    4.5280    4.6570    0.0000 C   0  0
    4.5620    1.9620    0.0000 C   0  0
    2.9440    5.5580    0.0000 C   0  0
    2.0000    5.2470    0.0000 C   0  0
    3.0360    0.7170    0.0000 C   0  0
    5.9960   -2.4470    0.0000 C   0  0
    6.8620   -1.9470    0.0000 C   0  0
    5.0780   -0.8980    0.0000 C   0  0
    5.0860   -1.9400    0.0000 C   0  0
    6.9280    3.5440    0.0000 C   0  0
    5.9800   -0.3780    0.0000 C   0  0
    5.8330    2.6500    0.0000 C   0  0
    6.0340    4.6400    0.0000 C   0  0
    4.2100   -0.4020    0.0000 C   0  0
    7.7280   -2.4470    0.0000 C   0  0
    5.9960   -3.4470    0.0000 C   0  0
    3.3490   -0.2330    0.0000 C   0  0
    2.0570    0.9210    0.0000 C   0  0
    6.8620   -3.9470    0.0000 C   0  0
    7.7280   -3.4470    0.0000 C   0  0
    7.5130    4.3550    0.0000 C   0  0
    7.7500   -0.4150    0.0000 C   0  0
    6.8780   -4.9880    0.0000 C   0  0
    5.0860   -3.9540    0.0000 C   0  0
    8.4650   -4.1140    0.0000 C   0  0
    5.9800   -5.5160    0.0000 C   0  0
    5.0780   -4.9950    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
  2 11  1  0
  3 17  2  0
  4 18  2  0
  5 30  2  0
  6 11  1  0
  6 13  1  0
  6 18  1  0
  7 12  1  0
  7 17  1  0
  7 19  1  0
  8 14  1  0
  8 30  1  0
  9 23  1  0
  9 27  1  0
  9 38  1  0
 10 39  1  0
 10 41  1  0
 11 12  1  0
 12 16  1  0
 13 15  1  0
 13 17  1  0
 14 18  1  0
 14 21  1  0
 15 26  1  0
 15 28  1  0
 15 29  1  0
 16 20  1  0
 19 20  1  0
 21 33  1  0
 21 34  1  0
 22 23  1  0
 22 25  1  0
 22 32  1  0
 23 31  1  0
 24 25  1  0
 24 27  1  0
 24 30  1  0
 26 37  1  0
 31 36  1  0
 32 35  2  0
 32 40  1  0
 35 36  1  0
 35 39  1  0
 36 41  2  0
 39 42  2  0
 40 43  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01049

> <Synonyms>
Ergoloid mesylate

> <Origin>
Drug

> <PreferredName>
Ergoloid mesylate

> <Canonical_Smiles>
CCC(C)(C)C1N2C(=O)C(NC(=O)C3CC4C(Cc5c[nH]c6cccc4c56)N(C)C3)(OC2(O)C7CCCN7C1=O)C(C)C

> <MMDid>
36113

> <Molecular_Formula>
C33H45N5O5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.34207

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   13.0010   -1.1060    0.0000 O   0  0
   15.6010   -0.6160    0.0000 O   0  0
   15.5930   -2.6160    0.0000 O   0  0
   12.1290   -2.6030    0.0000 O   0  0
   13.8570   -3.6090    0.0000 O   0  0
   16.4650   -1.1190    0.0000 O   0  0
    8.5990   -2.5790    0.0000 O   0  0
    8.5990    0.4210    0.0000 O   0  0
    6.8670   -2.5790    0.0000 O   0  0
    6.0010   -2.0790    0.0000 O   0  0
    2.5370    0.9210    0.0000 O   0  0
   17.3250   -2.6230    0.0000 N   0  0
    6.8670   -0.5790    0.0000 N   0  0
   13.8690   -0.6090    0.0000 C   0  0
   14.7330   -1.1130    0.0000 C   0  0  1  0  0  0
   14.7290   -2.1130    0.0000 C   0  0  2  0  0  0
   13.8610   -2.6090    0.0000 C   0  0  2  0  0  0
   12.9970   -2.1060    0.0000 C   0  0  1  0  0  0
   13.3720    0.2580    0.0000 C   0  0
   14.3720    0.2550    0.0000 C   0  0
   15.6050    0.3840    0.0000 C   0  0
   11.2650   -2.0990    0.0000 C   0  0
   16.4610   -2.1190    0.0000 C   0  0
   10.3590   -2.6130    0.0000 C   0  0
   11.2650   -1.0580    0.0000 C   0  0
    9.4650   -2.0790    0.0000 C   0  0
    9.4650   -1.0790    0.0000 C   0  0
   10.3590   -0.5440    0.0000 C   0  0
   10.3480   -3.6130    0.0000 C   0  0
    8.5990   -0.5790    0.0000 C   0  0
    7.7330   -1.0790    0.0000 C   0  0
    7.7330   -2.0790    0.0000 C   0  0
    6.0010   -1.0790    0.0000 C   0  0
    5.1350   -0.5790    0.0000 C   0  0
    4.2690    0.9210    0.0000 C   0  0
    5.1350    0.4210    0.0000 C   0  0
    4.2690   -1.0790    0.0000 C   0  0
    4.2690    1.9210    0.0000 C   0  0
    3.4030    0.4210    0.0000 C   0  0
    3.4030   -0.5790    0.0000 C   0  0
    3.4030    2.4210    0.0000 C   0  0
    3.4030    3.4210    0.0000 C   0  0
    4.2690    3.9210    0.0000 C   0  0
    2.5370    3.9210    0.0000 C   0  0
  1 14  1  0
  1 18  1  0
 15  2  1  6
  2 21  1  0
 16  3  1  1
  3 23  1  0
 18  4  1  6
  4 22  1  0
 17  5  1  1
  6 23  2  0
  7 26  1  0
  7 32  1  0
  8 30  2  0
  9 32  1  0
 10 33  2  0
 11 39  1  0
 12 23  1  0
 13 31  1  0
 13 33  1  0
 14 15  1  0
 14 19  1  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 24 29  1  0
 25 28  2  0
 26 27  2  0
 27 28  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 34 36  2  0
 34 37  1  0
 35 36  1  0
 35 38  1  0
 35 39  2  0
 37 40  2  0
 38 41  1  0
 39 40  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01051

> <Synonyms>
Novobiocin

> <Origin>
Drug

> <PreferredName>
Novobiocin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=O)C(=C(O)Oc3c2C)NC(=O)c4ccc(O)c(CC=C(C)C)c4)OC1(C)C

> <MMDid>
36114

> <Molecular_Formula>
C31H36N2O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.231913

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    9.2360   -0.8940    0.0000 S   0  0
    6.5720   -2.9160    0.0000 O   0  0
    8.8760   -4.2060    0.0000 O   0  0
   10.5240   -3.6710    0.0000 O   0  0
    5.3440   -1.7130    0.0000 O   0  0
    3.4880    1.3780    0.0000 O   0  0
    3.0890    3.3290    0.0000 O   0  0
    8.2850   -2.2030    0.0000 N   0  0
    6.5720   -0.4900    0.0000 N   0  0
    5.1600    0.9270    0.0000 N   0  0
    4.7150    2.6010    0.0000 N   0  0
    4.6340    4.2170    0.0000 N   0  0
    8.2850   -1.2030    0.0000 C   0  0  1  0  0  0
    9.8240   -1.7030    0.0000 C   0  0
    9.2360   -2.5120    0.0000 C   0  0  2  0  0  0
    7.2770   -1.1990    0.0000 C   0  0  1  0  0  0
    7.2770   -2.2070    0.0000 C   0  0
   10.6330   -2.2910    0.0000 C   0  0
   10.6330   -1.1150    0.0000 C   0  0
    9.5460   -3.4630    0.0000 C   0  0
    5.6050   -0.7470    0.0000 C   0  0
    4.8990   -0.0390    0.0000 C   0  0
    3.9330   -0.2960    0.0000 C   0  0
    4.4540    1.6350    0.0000 C   0  0
    3.6720   -1.2610    0.0000 C   0  0
    3.2270    0.4130    0.0000 C   0  0
    5.6500    2.9570    0.0000 C   0  0
    5.5990    3.9560    0.0000 C   0  0
    4.0880    3.3790    0.0000 C   0  0
    2.7060   -1.5180    0.0000 C   0  0
    2.2610    0.1560    0.0000 C   0  0
    2.0000   -0.8090    0.0000 C   0  0
 13  1  1  1
  1 14  1  0
  2 17  2  0
  3 20  1  0
  4 20  2  0
  5 21  2  0
  6 24  2  0
  7 29  2  0
  8 13  1  0
  8 15  1  0
  8 17  1  0
 16  9  1  1
  9 21  1  0
 10 22  1  0
 10 24  1  0
 11 24  1  0
 11 27  1  0
 11 29  1  0
 12 28  1  0
 12 29  1  0
 13 16  1  0
 14 15  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  6
 16 17  1  0
 21 22  1  0
 22 23  1  0
 23 25  2  0
 23 26  1  0
 25 30  1  0
 26 31  2  0
 27 28  1  0
 30 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01061

> <Synonyms>
Azlocillin

> <Origin>
Drug

> <PreferredName>
Azlocillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O

> <MMDid>
36115

> <Molecular_Formula>
C20H23N5O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.136906

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
    6.3580   -2.2570    0.0000 S   0  0
    4.5690   -2.3450    0.0000 S   0  0
   13.1920   -2.7530    0.0000 S   0  0
    8.9380   -0.0440    0.0000 O   0  0
    7.2240    1.2430    0.0000 O   0  0
    5.4920    1.2430    0.0000 O   0  0
   10.1650   -1.2480    0.0000 O   0  0
    8.0900    2.7430    0.0000 O   0  0
    9.3830   -4.1440    0.0000 O   0  0
    7.2240    4.2430    0.0000 O   0  0
    7.2240   -0.7570    0.0000 N   0  0
    8.9380   -2.4700    0.0000 N   0  0
   10.3490   -3.8870    0.0000 N   0  0
   11.9370   -1.7320    0.0000 N   0  0
    3.2600   -3.2960    0.0000 N   0  0
   13.5660   -1.0100    0.0000 N   0  0
    7.2240   -1.7570    0.0000 C   0  0  1  0  0  0
    8.2320   -1.7610    0.0000 C   0  0  1  0  0  0
    8.2320   -0.7530    0.0000 C   0  0
    6.3580   -0.2570    0.0000 C   0  0
    5.4920   -1.7570    0.0000 C   0  0
    5.4920   -0.7570    0.0000 C   0  0
    6.3580    0.7430    0.0000 C   0  0
    4.6260   -0.2570    0.0000 C   0  0
    9.9050   -2.2130    0.0000 C   0  0
   10.6100   -2.9210    0.0000 C   0  0
    3.7600   -0.7570    0.0000 C   0  0
    7.2240    2.2430    0.0000 C   0  0
    8.9560    4.2430    0.0000 C   0  0
    3.7600   -1.7570    0.0000 C   0  0
   11.5770   -2.6650    0.0000 C   0  0
    8.0900    3.7430    0.0000 C   0  0
    9.8220    4.7430    0.0000 C   0  0
    8.4560    5.1090    0.0000 C   0  0
    9.4560    3.3770    0.0000 C   0  0
    2.9510   -2.3450    0.0000 C   0  0
   12.3520   -3.2960    0.0000 C   0  0
    2.0000   -2.0360    0.0000 C   0  0
   12.9360   -1.7860    0.0000 C   0  0
    4.2600   -3.2960    0.0000 C   0  0
    9.1220   -5.1090    0.0000 C   0  0
 17  1  1  1
  1 21  1  0
  2 30  1  0
  2 40  1  0
  3 37  1  0
  3 39  1  0
  4 19  2  0
  5 23  1  0
  5 28  1  0
  6 23  2  0
  7 25  2  0
  8 28  1  0
  8 32  1  0
  9 13  1  0
  9 41  1  0
 10 32  2  0
 11 17  1  0
 11 19  1  0
 11 20  1  0
 18 12  1  1
 12 25  1  0
 13 26  2  0
 14 31  1  0
 14 39  2  0
 15 36  1  0
 15 40  2  0
 16 39  1  0
 17 18  1  0
 18 19  1  0
 20 22  2  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 24 27  2  0
 25 26  1  0
 26 31  1  0
 27 30  1  0
 29 32  1  0
 29 33  1  0
 29 34  1  0
 29 35  1  0
 30 36  2  0
 31 37  2  0
 36 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01066

> <Synonyms>
Cefditoren

> <Origin>
Drug

> <PreferredName>
Cefditoren

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C/c3scnc3C)\c4csc(N)n4

> <MMDid>
36116

> <Molecular_Formula>
C25H28N6O7S3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.118162

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    4.5980    2.7500    0.0000 S   0  0
    6.3300    3.7500    0.0000 O   0  0
    3.5980    2.7500    0.0000 O   0  0
    5.5980    2.7500    0.0000 O   0  0
    2.0000   -2.7500    0.0000 O   0  0
    5.4640    5.2500    0.0000 N   0  0
    4.5980    3.7500    0.0000 N   0  0
    3.7320   -2.7500    0.0000 N   0  0
    3.7320   -4.7500    0.0000 N   0  0
    2.0000   -5.7500    0.0000 N   0  0
    6.3300    5.7500    0.0000 C   0  0
    7.1960    5.2500    0.0000 C   0  0
    6.3300    6.7500    0.0000 C   0  0
    8.0620    5.7500    0.0000 C   0  0
    7.1960    7.2500    0.0000 C   0  0
    8.0620    6.7500    0.0000 C   0  0
    5.4640    4.2500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    2.8660   -4.2500    0.0000 C   0  0
    2.0000   -4.7500    0.0000 C   0  0
    2.8660   -6.2500    0.0000 C   0  0
    3.7320   -5.7500    0.0000 C   0  0
    2.8660   -7.2500    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 18  1  0
  2 17  2  0
  5 26  2  0
  6 11  1  0
  6 17  1  0
  7 17  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 30  2  0
 10 28  1  0
 10 29  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 19 24  1  0
 20 23  1  0
 21 24  2  0
 22 25  1  0
 26 27  1  0
 27 28  2  0
 29 30  1  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01067

> <Synonyms>
Glipizide

> <Origin>
Drug

> <PreferredName>
Glipizide

> <Canonical_Smiles>
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3

> <MMDid>
36117

> <Molecular_Formula>
C21H27N5O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.178376

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    2.0000   -4.8460    0.0000 O   0  0
    5.4640    1.1540    0.0000 C   0  0
    6.4100    1.4580    0.0000 C   0  0
    5.4640    0.1540    0.0000 C   0  0
    6.9940    0.6540    0.0000 C   0  0
    6.4100   -0.1510    0.0000 C   0  0
    4.5980    1.6540    0.0000 C   0  0
    6.7210    2.4090    0.0000 C   0  0
    4.5980   -0.3460    0.0000 C   0  0
    5.4640    2.1540    0.0000 C   0  0
    3.7320    1.1540    0.0000 C   0  0
    3.7320    0.1540    0.0000 C   0  0
    6.0530    3.1530    0.0000 C   0  0
    4.5980   -1.3460    0.0000 C   0  0
    7.7000    2.6150    0.0000 C   0  0
    3.7320   -1.8460    0.0000 C   0  0
    8.0100    3.5660    0.0000 C   0  0
    3.7320   -2.8460    0.0000 C   0  0
    8.9890    3.7720    0.0000 C   0  0
    4.5980   -3.3460    0.0000 C   0  0
    2.8660   -3.3460    0.0000 C   0  0
    4.5980   -4.3460    0.0000 C   0  0
    9.2990    4.7220    0.0000 C   0  0
    2.8660   -4.3460    0.0000 C   0  0
    3.7320   -4.8460    0.0000 C   0  0
    9.6560    3.0270    0.0000 C   0  0
    5.4640   -2.8460    0.0000 C   0  0
   10.2780    4.9280    0.0000 C   0  0
    8.6320    5.4660    0.0000 C   0  0
  1 24  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  2 10  1  0
  3  5  1  0
  3  8  1  0
  4  6  1  0
  4  9  1  0
  5  6  1  0
  7 11  1  0
  8 13  1  0
  8 15  1  0
  9 12  1  0
  9 14  2  0
 11 12  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 23  1  0
 19 26  1  0
 20 22  1  0
 20 27  1  0
 21 24  1  0
 22 25  1  0
 23 28  1  0
 23 29  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01070

> <Synonyms>
Dihydrotachysterol

> <Origin>
Drug

> <PreferredName>
Dihydrotachysterol

> <Canonical_Smiles>
CC(C)C(C)\C=C\C(C)C1CCC2\C(=C\C=C/3\CC(O)CCC3C)\CCCC12C

> <MMDid>
36118

> <Molecular_Formula>
C28H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.354865

$$$$

  SciTegic01210910592D

 51 53  0  0  1  0            999 V2000
    6.3300   -1.5000    0.0000 O   0  0
    5.4640   -2.0000    0.0000 O   0  0
    9.7940   -1.5000    0.0000 O   0  0
    2.8660   -4.5000    0.0000 O   0  0
    7.1960   -5.0000    0.0000 O   0  0
    2.0000   -3.0000    0.0000 O   0  0
    8.9280   -5.0000    0.0000 O   0  0
    4.5980   -0.5000    0.0000 N   0  0
    8.0620   -0.5000    0.0000 N   0  0
    3.7320   -3.0000    0.0000 N   0  0
    8.0620   -1.5000    0.0000 N   0  0
    8.0620   -3.5000    0.0000 N   0  0
    9.7940    4.5000    0.0000 N   0  0
    2.8660   -1.5000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0  2  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  1  0  0  0
    6.3300   -0.5000    0.0000 C   0  0  2  0  0  0
    9.7940   -3.5000    0.0000 C   0  0
    7.1960    0.0000    0.0000 C   0  0
    8.9280   -3.0000    0.0000 C   0  0  1  0  0  0
    5.4640    1.0000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    2.0000   -1.0000    0.0000 C   0  0
    2.3660   -2.3660    0.0000 C   0  0
    3.3660   -0.6340    0.0000 C   0  0
    8.9280   -2.0000    0.0000 C   0  0
   10.2940   -2.6340    0.0000 C   0  0
    9.2940   -4.3660    0.0000 C   0  0
   10.6600   -4.0000    0.0000 C   0  0
    8.9280    0.0000    0.0000 C   0  0
    4.5980    1.5000    0.0000 C   0  0
    8.9280    1.0000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    8.0620   -4.5000    0.0000 C   0  0
    8.0620    1.5000    0.0000 C   0  0
    9.7940    1.5000    0.0000 C   0  0
    2.8660    1.5000    0.0000 C   0  0
    3.7320    3.0000    0.0000 C   0  0
    2.8660    2.5000    0.0000 C   0  0
    8.0620    2.5000    0.0000 C   0  0
    9.7940    2.5000    0.0000 C   0  0
    8.9280    3.0000    0.0000 C   0  0
    2.0000   -5.0000    0.0000 C   0  0
    8.9280    4.0000    0.0000 C   0  0
    7.1960   -6.0000    0.0000 C   0  0
    8.0620    4.5000    0.0000 C   0  0
    8.0620    5.5000    0.0000 C   0  0
    9.7940    5.5000    0.0000 C   0  0
    8.9280    6.0000    0.0000 C   0  0
 17  1  1  6
  2 22  2  0
  3 26  2  0
  4 33  1  0
  4 45  1  0
  5 36  1  0
  5 47  1  0
  6 33  2  0
  7 36  2  0
 15  8  1  1
  8 22  1  0
  9 11  1  0
  9 19  1  0
  9 30  1  0
 16 10  1  1
 10 33  1  0
 11 26  1  0
 20 12  1  6
 12 36  1  0
 13 46  2  0
 13 50  1  0
 14 16  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
 15 17  1  0
 15 21  1  0
 16 22  1  0
 17 19  1  0
 18 20  1  0
 18 27  1  0
 18 28  1  0
 18 29  1  0
 20 26  1  0
 21 31  1  0
 30 32  1  0
 31 34  2  0
 31 35  1  0
 32 37  2  0
 32 38  1  0
 34 39  1  0
 35 40  2  0
 37 42  1  0
 38 43  2  0
 39 41  2  0
 40 41  1  0
 42 44  2  0
 43 44  1  0
 44 46  1  0
 46 48  1  0
 48 49  2  0
 49 51  1  0
 50 51  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01072

> <Synonyms>
Atazanavir

> <Origin>
Drug

> <PreferredName>
Atazanavir

> <Canonical_Smiles>
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C

> <MMDid>
36119

> <Molecular_Formula>
C38H52N6O7

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.389749

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    5.9130    3.4580    0.0000 P   0  0
    2.0000   -1.5600    0.0000 F   0  0
    5.2690    0.0050    0.0000 O   0  0
    7.6140   -1.0870    0.0000 O   0  0
    7.6180    1.0890    0.0000 O   0  0
    6.2210    2.5070    0.0000 O   0  0
    6.8650    3.7660    0.0000 O   0  0
    5.6060    4.4100    0.0000 O   0  0
    4.9620    3.1510    0.0000 O   0  0
    5.5440   -1.7550    0.0000 N   0  0
    5.5440   -3.3650    0.0000 N   0  0
    3.7320   -1.5600    0.0000 N   0  0
    2.8660   -3.0600    0.0000 N   0  0
    3.7320   -4.5600    0.0000 N   0  0
    6.8060   -0.4970    0.0000 C   0  0  1  0  0  0
    6.8080    0.5030    0.0000 C   0  0  1  0  0  0
    5.8550   -0.8050    0.0000 C   0  0  1  0  0  0
    5.8580    0.8130    0.0000 C   0  0  1  0  0  0
    5.5500    1.7650    0.0000 C   0  0
    4.5980   -2.0600    0.0000 C   0  0
    6.1280   -2.5600    0.0000 C   0  0
    4.5980   -3.0600    0.0000 C   0  0
    3.7320   -3.5600    0.0000 C   0  0
    2.8660   -2.0600    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  2  0
  2 24  1  0
  3 17  1  0
  3 18  1  0
 15  4  1  6
 16  5  1  1
  6 19  1  0
 17 10  1  6
 10 20  1  0
 10 21  1  0
 11 21  2  0
 11 22  1  0
 12 20  2  0
 12 24  1  0
 13 23  1  0
 13 24  2  0
 14 23  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  6
 20 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01073

> <Synonyms>
Fludarabine

> <Origin>
Drug

> <PreferredName>
Fludarabine

> <Canonical_Smiles>
Nc1nc(F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O

> <MMDid>
36120

> <Molecular_Formula>
C10H13FN5O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.0536652

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    7.1960   -1.0000    0.0000 N   0  0
    4.5980   -0.5000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    4.5980    0.5000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    2.8660   -0.5000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    6.3300   -0.5000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    2.0000   -1.0000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    3.7320    2.0000    0.0000 C   0  0
    2.0000   -2.0000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    6.3300    0.5000    0.0000 C   0  0
    7.1960    1.0000    0.0000 C   0  0
    8.0620   -0.5000    0.0000 C   0  0
    8.0620    0.5000    0.0000 C   0  0
  1 10  1  0
  1 19  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 17  1  0
 11 15  1  0
 12 15  1  0
 13 16  1  0
 14 16  1  0
 17 18  1  0
 18 20  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01074

> <Synonyms>
Perhexiline

> <Origin>
Drug

> <PreferredName>
Perhexiline

> <Canonical_Smiles>
C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3

> <MMDid>
36121

> <Molecular_Formula>
C19H35N

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.276949

$$$$

  SciTegic01210910592D

 66 74  0  0  1  0            999 V2000
   21.7850   -1.0130    0.0000 O   0  0
   20.9190    2.4870    0.0000 O   0  0
   16.3920   -2.0660    0.0000 O   0  0
   23.0450    3.8600    0.0000 O   0  0
   15.5320   -0.5620    0.0000 O   0  0
   24.8050    4.1360    0.0000 O   0  0
   12.9280   -2.0520    0.0000 O   0  0
   12.9360   -0.0520    0.0000 O   0  0
   12.0640   -1.5490    0.0000 O   0  0
    9.4640   -2.0390    0.0000 O   0  0
    9.4720   -0.0390    0.0000 O   0  0
    8.6040   -0.5360    0.0000 O   0  0
    6.0080   -0.0260    0.0000 O   0  0
    6.0000   -2.0260    0.0000 O   0  0
    5.1360   -1.5220    0.0000 O   0  0
    4.2790    0.9810    0.0000 O   0  0
    2.5430   -0.0120    0.0000 O   0  0
    2.5360   -2.0120    0.0000 O   0  0
    3.3960   -3.5160    0.0000 O   0  0
   21.7850   -0.0130    0.0000 C   0  0  1  0  0  0
   20.9190   -0.5130    0.0000 C   0  0  1  0  0  0
   20.0530   -0.0130    0.0000 C   0  0  2  0  0  0
   21.7850    0.9870    0.0000 C   0  0  2  0  0  0
   19.1430   -0.5200    0.0000 C   0  0  2  0  0  0
   19.1350   -1.5620    0.0000 C   0  0  2  0  0  0
   20.9190    1.4870    0.0000 C   0  0  1  0  0  0
   20.0530    0.9870    0.0000 C   0  0
   22.7310    1.2910    0.0000 C   0  0  2  0  0  0
   22.7310   -0.3180    0.0000 C   0  0
   20.9350   -1.5550    0.0000 C   0  0
   20.0370   -2.0830    0.0000 C   0  0
   23.3150    0.4870    0.0000 C   0  0
   18.2160    0.0440    0.0000 C   0  0
   21.7850    1.9870    0.0000 C   0  0
   18.2000   -2.1120    0.0000 C   0  0
   19.1510    0.4800    0.0000 C   0  0
   17.2680   -0.4840    0.0000 C   0  0
   17.2600   -1.5690    0.0000 C   0  0  2  0  0  0
   23.0420    2.2420    0.0000 C   0  0
   22.4560    3.0520    0.0000 C   0  0
   23.9940    2.5490    0.0000 C   0  0
   23.9950    3.5490    0.0000 C   0  0
   15.5280   -1.5620    0.0000 C   0  0  2  0  0  0
   14.6600   -2.0590    0.0000 C   0  0
   13.7960   -1.5560    0.0000 C   0  0  1  0  0  0
   14.6680   -0.0590    0.0000 C   0  0  1  0  0  0
   13.8000   -0.5560    0.0000 C   0  0  1  0  0  0
   14.6720    0.9410    0.0000 C   0  0
   12.0680   -0.5490    0.0000 C   0  0  2  0  0  0
   11.2040   -0.0460    0.0000 C   0  0
   10.3360   -0.5420    0.0000 C   0  0  1  0  0  0
   11.1960   -2.0460    0.0000 C   0  0  1  0  0  0
   10.3320   -1.5420    0.0000 C   0  0  1  0  0  0
   11.1920   -3.0460    0.0000 C   0  0
    8.6000   -1.5360    0.0000 C   0  0  2  0  0  0
    7.7320   -2.0320    0.0000 C   0  0
    6.8680   -1.5290    0.0000 C   0  0  1  0  0  0
    6.8720   -0.5290    0.0000 C   0  0  1  0  0  0
    7.7400   -0.0320    0.0000 C   0  0  1  0  0  0
    5.1400   -0.5220    0.0000 C   0  0  2  0  0  0
    7.7430    0.9680    0.0000 C   0  0
    4.2760   -0.0190    0.0000 C   0  0  1  0  0  0
    3.4080   -0.5160    0.0000 C   0  0  2  0  0  0
    3.4040   -1.5160    0.0000 C   0  0  1  0  0  0
    4.2680   -2.0190    0.0000 C   0  0  1  0  0  0
    4.2640   -3.0190    0.0000 C   0  0
 20  1  1  1
 26  2  1  1
 38  3  1  1
 43  3  1  1
  4 40  1  0
  4 42  1  0
  5 43  1  0
  5 46  1  0
  6 42  2  0
 45  7  1  6
 47  8  1  6
 49  8  1  6
  9 49  1  0
  9 52  1  0
 53 10  1  1
 55 10  1  1
 51 11  1  1
 12 55  1  0
 12 59  1  0
 58 13  1  6
 60 13  1  6
 57 14  1  6
 15 60  1  0
 15 65  1  0
 62 16  1  1
 63 17  1  6
 64 18  1  1
 19 66  1  0
 20 21  1  0
 20 23  1  0
 20 29  1  6
 21 22  1  0
 21 30  1  6
 22 24  1  0
 22 27  1  6
 23 26  1  0
 23 28  1  6
 23 34  1  1
 24 25  1  0
 24 33  1  6
 24 36  1  1
 25 31  1  6
 25 35  1  0
 26 27  1  0
 28 32  1  1
 28 39  1  0
 29 32  1  0
 30 31  1  0
 33 37  1  0
 35 38  1  0
 37 38  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 43 44  1  0
 44 45  1  0
 45 47  1  0
 46 47  1  0
 46 48  1  1
 49 50  1  0
 50 51  1  0
 51 53  1  0
 52 53  1  0
 52 54  1  6
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 61  1  1
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB01078

> <Synonyms>
Deslanoside

> <Origin>
Drug

> <PreferredName>
Deslanoside

> <Canonical_Smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@H]6C[C@@H](O)[C@]8(C)[C
@H](CC[C@]78O)C9=CC(=O)OC9)C5

> <MMDid>
36122

> <Molecular_Formula>
C47H74O19

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
942.482435

$$$$

  SciTegic01210910592D

 40 42  0  0  1  0            999 V2000
    5.8520    0.0010    0.0000 O   0  0
    7.6320    0.0940    0.0000 O   0  0
    6.0800    2.1640    0.0000 O   0  0
    7.2380    3.4510    0.0000 O   0  0
    7.5930    2.6810    0.0000 O   0  0
    7.5840   -0.9990    0.0000 O   0  0
    4.1200   -2.9990    0.0000 O   0  0
    7.5840   -2.9990    0.0000 O   0  0
    5.0090    5.4590    0.0000 O   0  0
    6.9110    6.0770    0.0000 O   0  0
    9.5330    1.7030    0.0000 O   0  0
    9.1400    4.0690    0.0000 O   0  0
    4.1200   -0.9990    0.0000 N   0  0
    5.8520   -3.9990    0.0000 N   0  0
    4.5930    3.5020    0.0000 N   0  0
    2.6200   -0.1330    0.0000 N   0  0
    2.6200   -1.8660    0.0000 N   0  0
    5.8520   -5.7320    0.0000 N   0  0
    7.3520   -4.8650    0.0000 N   0  0
    5.8520   -0.9990    0.0000 C   0  0  2  0  0  0
    6.8230    1.4950    0.0000 C   0  0  2  0  0  0
    7.8010    1.7030    0.0000 C   0  0  1  0  0  0
    6.7180    0.5010    0.0000 C   0  0  2  0  0  0
    4.9860   -1.4990    0.0000 C   0  0  2  0  0  0
    6.7180   -1.4990    0.0000 C   0  0  1  0  0  0
    4.9860   -2.4990    0.0000 C   0  0  1  0  0  0
    6.7180   -2.4990    0.0000 C   0  0  2  0  0  0
    8.3010    0.8370    0.0000 C   0  0  2  0  0  0
    5.8520   -2.9990    0.0000 C   0  0  2  0  0  0
    6.2870    3.1420    0.0000 C   0  0  2  0  0  0
    5.5440    3.8120    0.0000 C   0  0  2  0  0  0
    5.7520    4.7900    0.0000 C   0  0  1  0  0  0
    6.7030    5.0990    0.0000 C   0  0  2  0  0  0
    7.4460    4.4300    0.0000 C   0  0  2  0  0  0
    9.2950    0.7320    0.0000 C   0  0
    8.6670    2.2030    0.0000 C   0  0
    8.3970    4.7390    0.0000 C   0  0
    3.1200   -0.9990    0.0000 C   0  0
    3.8500    4.1720    0.0000 C   0  0
    6.3520   -4.8650    0.0000 C   0  0
 20  1  1  1
 23  1  1  1
  2 23  1  0
  2 28  1  0
 21  3  1  6
 30  3  1  1
  4 30  1  0
  4 34  1  0
 22  5  1  6
 25  6  1  6
 26  7  1  1
 27  8  1  1
 32  9  1  6
 33 10  1  1
 11 36  2  0
 12 37  1  0
 24 13  1  6
 13 38  2  0
 29 14  1  6
 14 40  2  0
 31 15  1  1
 15 39  1  0
 16 38  1  0
 17 38  1  0
 18 40  1  0
 19 40  1  0
 20 24  1  0
 20 25  1  0
 21 22  1  0
 21 23  1  0
 22 28  1  0
 22 36  1  1
 24 26  1  0
 25 27  1  0
 26 29  1  0
 27 29  1  0
 28 35  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 37  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB01082

> <Synonyms>
Streptomycin

> <Origin>
Drug

> <PreferredName>
Streptomycin

> <Canonical_Smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O

> <MMDid>
36123

> <Molecular_Formula>
C21H39N7O12

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
581.265673

$$$$

  SciTegic01210910592D

 35 35  0  0  1  0            999 V2000
    8.0190   -0.4240    0.0000 O   0  0
   10.3990   -2.5790    0.0000 O   0  0
    6.3120    0.2840    0.0000 O   0  0
   11.6240   -1.3540    0.0000 O   0  0
   13.4860   -4.4410    0.0000 O   0  0
   13.0380   -2.7680    0.0000 N   0  0
    8.0190   -1.4240    0.0000 C   0  0  2  0  0  0
    7.0190   -1.4240    0.0000 C   0  0  2  0  0  0
    8.7260   -2.1310    0.0000 C   0  0
    6.3120   -2.1310    0.0000 C   0  0
    9.6920   -1.8720    0.0000 C   0  0  2  0  0  0
    7.0190   -0.4240    0.0000 C   0  0
    9.9510   -0.9060    0.0000 C   0  0
    5.3460   -1.8720    0.0000 C   0  0
   10.9170   -0.6470    0.0000 C   0  0
    4.6390   -2.5790    0.0000 C   0  0
   11.1760    0.3190    0.0000 C   0  0
   12.1420    0.5780    0.0000 C   0  0
    3.6730   -2.3200    0.0000 C   0  0
   12.4000    1.5440    0.0000 C   0  0
   11.3650   -2.3200    0.0000 C   0  0
   12.0720   -3.0270    0.0000 C   0  0  2  0  0  0
   13.3660    1.8020    0.0000 C   0  0
    2.9660   -3.0270    0.0000 C   0  0
   11.8140   -3.9930    0.0000 C   0  0
   13.6250    2.7680    0.0000 C   0  0
   10.8480   -4.2520    0.0000 C   0  0
   14.5910    3.0270    0.0000 C   0  0
    2.0000   -2.7680    0.0000 C   0  0
   14.8500    3.9930    0.0000 C   0  0
   10.1400   -3.5450    0.0000 C   0  0
   10.5890   -5.2180    0.0000 C   0  0
   15.8160    4.2520    0.0000 C   0  0
   13.7450   -3.4760    0.0000 C   0  0
   16.0750    5.2180    0.0000 C   0  0
  1  7  1  0
  1 12  1  0
  2 11  1  0
  2 21  1  0
  3 12  2  0
  4 21  2  0
  5 34  2  0
  6 22  1  0
  6 34  1  0
  7  8  1  0
  7  9  1  1
  8 10  1  6
  8 12  1  0
  9 11  1  0
 10 14  1  0
 11 13  1  6
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
 19 24  1  0
 20 23  1  0
 21 22  1  0
 22 25  1  1
 23 26  1  0
 24 29  1  0
 25 27  1  0
 26 28  1  0
 27 31  1  0
 27 32  1  0
 28 30  1  0
 30 33  1  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01083

> <Synonyms>
Orlistat

> <Origin>
Drug

> <PreferredName>
Orlistat

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

> <MMDid>
36124

> <Molecular_Formula>
C29H53NO5

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.392374

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    6.2300   -1.9460    0.0000 O   0  0
    6.8910    1.7160    0.0000 O   0  0
   14.7990    0.6520    0.0000 O   0  0
   14.7990   -1.0800    0.0000 O   0  0
   15.7990    2.3840    0.0000 O   0  0
    8.7690   -1.4460    0.0000 C   0  0
    8.7690   -2.4460    0.0000 C   0  0
    7.8180   -1.1370    0.0000 C   0  0
    7.8180   -2.7550    0.0000 C   0  0
    7.2300   -1.9460    0.0000 C   0  0
    9.7150   -1.1420    0.0000 C   0  0
    9.7150   -2.7510    0.0000 C   0  0
   10.2990   -1.9460    0.0000 C   0  0
    7.5090   -0.1860    0.0000 C   0  0
   11.2990   -1.9460    0.0000 C   0  0
    6.5310    0.0220    0.0000 C   0  0
   11.7990   -1.0800    0.0000 C   0  0
    6.2220    0.9730    0.0000 C   0  0
   12.7990   -1.0800    0.0000 C   0  0
    5.2440    1.1810    0.0000 C   0  0
   13.2990   -0.2140    0.0000 C   0  0
    4.9340    2.1320    0.0000 C   0  0
    4.5740    0.4370    0.0000 C   0  0
   14.2990   -0.2140    0.0000 C   0  0
    3.9560    2.3400    0.0000 C   0  0
    2.9780    2.5480    0.0000 C   0  0
   15.7990    0.6520    0.0000 C   0  0
    2.0000    2.7550    0.0000 C   0  0
   16.2990    1.5180    0.0000 C   0  0
   17.2990    1.5180    0.0000 C   0  0
   17.7990    2.3840    0.0000 C   0  0
   17.7990    0.6520    0.0000 C   0  0
   18.7990    2.3840    0.0000 C   0  0
   18.7990    0.6520    0.0000 C   0  0
   19.2990    1.5180    0.0000 C   0  0
  1 10  1  0
  2 18  1  0
  3 24  1  0
  3 27  1  0
  4 24  2  0
  5 29  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  8 14  1  0
  9 10  1  0
 11 13  1  0
 12 13  1  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  3  0
 26 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01088

> <Synonyms>
Iloprost

> <Origin>
Drug

> <PreferredName>
Iloprost

> <Canonical_Smiles>
CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(=C\CCCC(=O)OCC(=O)c3ccccc3)\CC12

> <MMDid>
36125

> <Molecular_Formula>
C30H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.271925

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    8.2250    0.7760    0.0000 N   0  3
    3.4780   -1.3370    0.0000 N   0  3
    7.4160    1.3640    0.0000 C   0  0
    9.0340    1.3640    0.0000 C   0  0
    2.5000   -1.5450    0.0000 C   0  0
    3.5830   -0.3430    0.0000 C   0  0
    7.6370   -0.0330    0.0000 C   0  0
    4.4730   -1.4420    0.0000 C   0  0
    7.7250    2.3150    0.0000 C   0  0
    8.7250    2.3150    0.0000 C   0  0
    2.0000   -0.6790    0.0000 C   0  0
    2.6690    0.0640    0.0000 C   0  0
    6.6430    0.0720    0.0000 C   0  0
    5.0600   -0.6330    0.0000 C   0  0
    6.0550   -0.7370    0.0000 C   0  0
    8.8130   -0.0330    0.0000 C   0  0
    3.6860   -2.3150    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  7  1  0
  1 16  1  0
  2  5  1  0
  2  6  1  0
  2  8  1  0
  2 17  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 15  1  0
M  CHG  2   1   1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01090

> <Synonyms>
Pentolinium

> <Origin>
Drug

> <PreferredName>
Pentolinium

> <Canonical_Smiles>
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

> <MMDid>
36126

> <Molecular_Formula>
C15H32N2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
240.257646

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    5.9210    4.0360    0.0000 F   0  0
    8.2620   -0.5710    0.0000 O   0  0
    9.7620   -1.4370    0.0000 O   0  0
   11.2620   -4.0360    0.0000 O   0  0
   11.2620   -2.3030    0.0000 O   0  0
    4.6780   -1.3760    0.0000 N   0  0
    4.9890   -2.3270    0.0000 C   0  0
    5.2620   -0.5710    0.0000 C   0  0
    3.7320   -1.0710    0.0000 C   0  0
    4.6780    0.2330    0.0000 C   0  0
    3.7320   -0.0710    0.0000 C   0  0
    6.2620   -0.5710    0.0000 C   0  0
    4.3210   -3.0710    0.0000 C   0  0
    5.9670   -2.5330    0.0000 C   0  0
    4.9890    1.1840    0.0000 C   0  0
    2.8660   -1.5710    0.0000 C   0  0
    2.8660    0.4290    0.0000 C   0  0
    7.7620   -1.4370    0.0000 C   0  0  2  0  0  0
    8.2620   -2.3030    0.0000 C   0  0
    6.7620   -1.4370    0.0000 C   0  0
    9.2620   -2.3030    0.0000 C   0  0  1  0  0  0
    2.0000   -1.0710    0.0000 C   0  0
    2.0000   -0.0710    0.0000 C   0  0
    4.3210    1.9280    0.0000 C   0  0
    5.9670    1.3900    0.0000 C   0  0
    9.7620   -3.1690    0.0000 C   0  0
    4.6320    2.8790    0.0000 C   0  0
    6.2780    2.3410    0.0000 C   0  0
    5.6100    3.0850    0.0000 C   0  0
   10.7620   -3.1690    0.0000 C   0  0
  1 29  1  0
 18  2  1  6
 21  3  1  6
  4 30  1  0
  5 30  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7 13  1  0
  7 14  1  0
  8 10  2  0
  8 12  1  0
  9 11  2  0
  9 16  1  0
 10 11  1  0
 10 15  1  0
 11 17  1  0
 12 20  2  0
 15 24  2  0
 15 25  1  0
 16 22  2  0
 17 23  2  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 26  1  0
 22 23  1  0
 24 27  1  0
 25 28  2  0
 26 30  1  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01095

> <Synonyms>
Fluvastatin

> <Origin>
Drug

> <PreferredName>
Fluvastatin

> <Canonical_Smiles>
CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13

> <MMDid>
36127

> <Molecular_Formula>
C24H26FNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.1845872

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
    7.1960   -4.6270    0.0000 S   0  0
    2.0000    0.3730    0.0000 F   0  0
    6.3300    1.8730    0.0000 O   0  0
    7.1960    3.3730    0.0000 O   0  0
    7.6960   -3.7610    0.0000 O   0  0
    6.6960   -5.4930    0.0000 O   0  0
    9.7940    4.8730    0.0000 O   0  0
    8.0620    4.8730    0.0000 O   0  0
    7.1960   -2.6270    0.0000 N   0  0
    6.3300   -4.1270    0.0000 N   0  0
    5.4640   -2.6270    0.0000 N   0  0
    8.1960   -1.6270    0.0000 C   0  0
    7.1960   -1.6270    0.0000 C   0  0
    8.0620    1.8730    0.0000 C   0  0
    6.3300   -1.1270    0.0000 C   0  0
    7.1960    1.3730    0.0000 C   0  0  2  0  0  0
    8.0620    2.8730    0.0000 C   0  0  2  0  0  0
    5.4640   -1.6270    0.0000 C   0  0
    6.3300   -0.1270    0.0000 C   0  0
    7.1960    0.3730    0.0000 C   0  0
    8.6960   -2.4930    0.0000 C   0  0
    8.6960   -0.7610    0.0000 C   0  0
    8.9280    3.3730    0.0000 C   0  0
    6.3300   -3.1270    0.0000 C   0  0
    4.5980   -1.1270    0.0000 C   0  0
    5.4640   -4.6270    0.0000 C   0  0
    3.7320   -1.6270    0.0000 C   0  0
    4.5980   -0.1270    0.0000 C   0  0
    8.9280    4.3730    0.0000 C   0  0
    8.0620   -5.1270    0.0000 C   0  0
    2.8660   -1.1270    0.0000 C   0  0
    3.7320    0.3730    0.0000 C   0  0
    2.8660   -0.1270    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1 10  1  0
  1 30  1  0
  2 33  1  0
 16  3  1  6
 17  4  1  1
  7 29  1  0
  8 29  2  0
  9 13  2  0
  9 24  1  0
 10 24  1  0
 10 26  1  0
 11 18  1  0
 11 24  2  0
 12 13  1  0
 12 21  1  0
 12 22  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 16 20  1  0
 17 23  1  0
 18 25  1  0
 19 20  2  0
 23 29  1  0
 25 27  2  0
 25 28  1  0
 27 31  1  0
 28 32  2  0
 31 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01098

> <Synonyms>
Rosuvastatin

> <Origin>
Drug

> <PreferredName>
Rosuvastatin

> <Canonical_Smiles>
CC(C)c1nc(nc(c2ccc(F)cc2)c1\C=C\[C@H](O)C[C@@H](O)CC(=O)O)N(C)S(=O)(=O)C

> <MMDid>
36128

> <Molecular_Formula>
C22H28FN3O6S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.1682862

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    2.5370    1.3100    0.0000 F   0  0
    6.0010   -0.6900    0.0000 O   0  0
    4.2690   -0.6900    0.0000 N   0  0
    2.5370   -0.6900    0.0000 N   0  0
    5.1350    0.8100    0.0000 N   0  0
    3.4030   -0.1900    0.0000 C   0  0
    3.4030    0.8100    0.0000 C   0  0
    5.1350   -0.1900    0.0000 C   0  0
    4.2690    1.3100    0.0000 C   0  0
  1  7  1  0
  2  8  2  0
  3  6  1  0
  3  8  1  0
  4  6  1  0
  5  8  1  0
  5  9  2  0
  6  7  2  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01099

> <Synonyms>
Flucytosine

> <Origin>
Drug

> <PreferredName>
Flucytosine

> <Canonical_Smiles>
NC1=C(F)C=NC(=O)N1

> <MMDid>
36129

> <Molecular_Formula>
C4H4FN3O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.0338402

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    3.4030   -0.9050    0.0000 O   0  0
    2.5370   -4.4050    0.0000 O   0  0
    4.2690   -5.4050    0.0000 O   0  0
   10.3310    5.0950    0.0000 O   0  0
    5.1350    0.0950    0.0000 N   0  0
    6.0010    1.5950    0.0000 C   0  0
    6.8670    2.0950    0.0000 C   0  0
    6.0010    0.5950    0.0000 C   0  0
    5.1350   -0.9050    0.0000 C   0  0
    6.8670    3.0950    0.0000 C   0  0
    4.2690   -1.4050    0.0000 C   0  0  1  0  0  0
    7.7330    3.5950    0.0000 C   0  0
    4.2690   -2.4050    0.0000 C   0  0
    3.4030   -2.9050    0.0000 C   0  0
    5.1350   -2.9050    0.0000 C   0  0
    7.7330    4.5950    0.0000 C   0  0
    8.5990    3.0950    0.0000 C   0  0
    3.4030   -3.9050    0.0000 C   0  0
    5.1350   -3.9050    0.0000 C   0  0
    8.5990    5.0950    0.0000 C   0  0
    9.4650    3.5950    0.0000 C   0  0
    4.2690   -4.4050    0.0000 C   0  0
    9.4650    4.5950    0.0000 C   0  0
 11  1  1  1
  2 18  1  0
  3 22  1  0
  4 23  1  0
  5  8  1  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 16  2  0
 12 17  1  0
 13 14  2  0
 13 15  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01102

> <Synonyms>
Arbutamine

> <Origin>
Drug

> <PreferredName>
Arbutamine

> <Canonical_Smiles>
O[C@@H](CNCCCCc1ccc(O)cc1)c2ccc(O)c(O)c2

> <MMDid>
36130

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    2.0000   -5.3670    0.0000 F   0  0
    2.5000    3.9630    0.0000 O   0  0
    3.6740    4.9480    0.0000 O   0  0
    4.0000    1.0970    0.0000 N   0  0
    5.0000   -3.6350    0.0000 N   0  0
    4.0000    0.0970    0.0000 C   0  0
    4.0000    3.0970    0.0000 C   0  0  2  0  0  0
    3.1340    2.5970    0.0000 C   0  0  1  0  0  0
    3.1340    1.5970    0.0000 C   0  0
    4.8660    2.5970    0.0000 C   0  0
    4.8660    1.5970    0.0000 C   0  0
    3.1340   -0.4030    0.0000 C   0  0
    4.8660   -0.4030    0.0000 C   0  0
    4.0000   -1.9030    0.0000 C   0  0
    3.1340   -1.4030    0.0000 C   0  0
    4.8660   -1.4030    0.0000 C   0  0
    4.7660    3.7400    0.0000 C   0  0
    2.2680    3.0970    0.0000 C   0  0
    3.5000    3.9630    0.0000 C   0  0
    3.5000   -2.7690    0.0000 C   0  0
    4.5000   -2.7690    0.0000 C   0  0
    5.7060    3.3980    0.0000 C   0  0
    4.5920    4.7240    0.0000 C   0  0
    4.0000   -3.6350    0.0000 C   0  0
    2.5000   -2.7690    0.0000 C   0  0
    6.4720    4.0400    0.0000 C   0  0
    5.3580    5.3670    0.0000 C   0  0
    6.2980    5.0250    0.0000 C   0  0
    3.5000   -4.5010    0.0000 C   0  0
    2.0000   -3.6350    0.0000 C   0  0
    2.5000   -4.5010    0.0000 C   0  0
  1 31  1  0
  2 19  1  0
  3 19  2  0
  4  6  1  0
  4  9  1  0
  4 11  1  0
  5 21  3  0
  6 12  1  0
  6 13  1  0
  7  8  1  0
  7 10  1  0
  7 17  1  1
  7 19  1  6
  8  9  1  0
  8 18  1  1
 10 11  1  0
 12 15  1  0
 13 16  1  0
 14 15  1  0
 14 16  1  0
 14 20  1  0
 14 21  1  0
 17 22  2  0
 17 23  1  0
 20 24  2  0
 20 25  1  0
 22 26  1  0
 23 27  2  0
 24 29  1  0
 25 30  2  0
 26 28  2  0
 27 28  1  0
 29 31  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01106

> <Synonyms>
Levocabastine

> <Origin>
Drug

> <PreferredName>
Levocabastine

> <Canonical_Smiles>
C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)C3CCC(CC3)(C#N)c4ccc(F)cc4

> <MMDid>
36131

> <Molecular_Formula>
C26H29FN2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.2213062

$$$$

  SciTegic01210910592D

 24 28  0  0  1  0            999 V2000
    6.4300   -2.0270    0.0000 O   0  0
    4.2020    3.8090    0.0000 O   0  0
    4.6420   -4.0890    0.0000 O   0  0
    2.0000   -3.5620    0.0000 N   0  0
    4.6540   -1.0200    0.0000 C   0  0  1  0  0  0
    5.5200   -1.5200    0.0000 C   0  0  1  0  0  0
    4.6540   -0.0200    0.0000 C   0  0  2  0  0  0
    5.5200    0.4800    0.0000 C   0  0  2  0  0  0
    5.5360    1.5220    0.0000 C   0  0  1  0  0  0
    4.6380    2.0490    0.0000 C   0  0  2  0  0  0
    5.5360   -2.5620    0.0000 C   0  0  1  0  0  0
    6.3860   -1.0200    0.0000 C   0  0
    6.3860   -0.0200    0.0000 C   0  0
    3.7440    0.4870    0.0000 C   0  0
    3.7360    1.5280    0.0000 C   0  0
    3.7440   -1.5270    0.0000 C   0  0
    6.3090    2.2100    0.0000 C   0  0
    4.8640    3.0600    0.0000 C   0  0  2  0  0  0
    3.7880   -0.5200    0.0000 C   0  0
    5.8940    3.1590    0.0000 C   0  0
    4.6380   -3.0890    0.0000 C   0  0
    3.7760    2.5560    0.0000 C   0  0
    3.7360   -2.5680    0.0000 C   0  0
    2.8680   -3.0650    0.0000 C   0  0
  6  1  1  6
 11  1  1  6
 18  2  1  1
  3 21  1  0
  4 24  3  0
  5  6  1  0
  5  7  1  0
  5 16  1  6
  5 19  1  1
  6 11  1  0
  6 12  1  1
  7  8  1  0
  7 14  1  1
  8  9  1  0
  8 13  1  6
  9 10  1  0
  9 17  1  1
 10 15  1  6
 10 18  1  0
 10 22  1  1
 11 21  1  0
 12 13  1  0
 14 15  1  0
 16 23  1  0
 17 20  1  0
 18 20  1  0
 21 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01108

> <Synonyms>
Trilostane

> <Origin>
Drug

> <PreferredName>
Trilostane

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=C(C[C@]35C)C#N)O)[C@@H]1CC[C@@H]2O

> <MMDid>
36132

> <Molecular_Formula>
C20H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.199094

$$$$

  SciTegic01210910592D

112107  0  0  1  0            999 V2000
   11.9930   12.1560    0.0000 S   0  0
   26.0420    7.4320    0.0000 S   0  0
   23.6440    1.6420    0.0000 S   0  0
    8.6470    9.6860    0.0000 S   0  0
    3.9800    7.4010    0.0000 S   0  0
   11.7180   13.8660    0.0000 Na  0  3
   27.6870    7.9750    0.0000 Na  0  3
   25.1640    0.8110    0.0000 Na  0  3
    7.2100   10.6520    0.0000 Na  0  3
    2.5430    8.3670    0.0000 Na  0  3
   20.0400   11.5830    0.0000 O   0  0
   22.5810    8.8620    0.0000 O   0  0
   16.3170   11.5830    0.0000 O   0  0
   13.7760    8.8620    0.0000 O   0  0
   22.3260    5.1480    0.0000 O   0  0
   13.3990    5.8880    0.0000 O   0  0
   17.6170    2.0840    0.0000 O   0  0
   19.4390    2.7990    0.0000 O   0  0
    9.7300    3.5350    0.0000 O   0  0
   15.7510    3.3060    0.0000 O   0  0
    9.9660    6.9910    0.0000 O   0  0
    8.7320    3.6030    0.0000 O   0  0
    5.3000    4.7060    0.0000 O   0  0
   11.3620   12.9310    0.0000 O   0  0
   11.2170   11.5250    0.0000 O   0  0
   12.7690   12.7870    0.0000 O   0  5
   27.0210    7.2290    0.0000 O   0  0
   25.8390    6.4530    0.0000 O   0  0
   26.2460    8.4120    0.0000 O   0  5
   24.1640    0.7880    0.0000 O   0  0
   22.7900    1.1230    0.0000 O   0  0
   24.4990    2.1620    0.0000 O   0  5
    8.2070   10.5840    0.0000 O   0  0
    9.5450   10.1250    0.0000 O   0  0
    7.7490    9.2460    0.0000 O   0  5
    3.5410    8.2990    0.0000 O   0  0
    3.0820    6.9610    0.0000 O   0  0
    4.8780    7.8400    0.0000 O   0  5
   20.4960   10.1460    0.0000 N   0  0
   17.6780   10.9350    0.0000 N   0  0
   21.8420    7.5480    0.0000 N   0  0
   15.1780    9.4150    0.0000 N   0  0
   13.5170    7.6160    0.0000 N   0  0
   20.8620    4.7910    0.0000 N   0  0
   18.1780    3.6260    0.0000 N   0  0
   11.4040    6.0250    0.0000 N   0  0
   15.4950    4.7910    0.0000 N   0  0
   13.6120   11.5390    0.0000 N   0  0
   24.3970    6.8900    0.0000 N   0  0
    8.8500    5.3310    0.0000 N   0  0
    6.7370    3.7400    0.0000 N   0  0
   22.1250    2.4740    0.0000 N   0  0
   10.0840    8.7190    0.0000 N   0  0
    5.4180    6.4340    0.0000 N   0  0
   18.6780   10.9350    0.0000 C   0  0
   21.1780    9.4150    0.0000 C   0  0
   18.8140   11.9260    0.0000 C   0  0
   21.9950    9.9920    0.0000 C   0  0
   18.0250   12.5390    0.0000 C   0  0
   21.9040   10.9880    0.0000 C   0  0
   19.6410   10.6660    0.0000 C   0  0
   15.8610   10.1460    0.0000 C   0  0
   21.6380    8.5270    0.0000 C   0  0
   21.7740    6.5500    0.0000 C   0  0
   16.7150   10.6660    0.0000 C   0  0
   14.5150    7.5480    0.0000 C   0  0
   15.2300   10.9220    0.0000 C   0  0
   22.7530    6.3470    0.0000 C   0  0
   18.1610   13.5300    0.0000 C   0  0
   17.0990   12.1620    0.0000 C   0  0
   22.7210   11.5640    0.0000 C   0  0
   20.9960   11.4070    0.0000 C   0  0
   14.5830    6.5500    0.0000 C   0  0
   20.0860    4.1600    0.0000 C   0  0
   14.7180    8.5270    0.0000 C   0  0
   21.4390    5.6080    0.0000 C   0  0
   11.9620    6.8550    0.0000 C   0  0
    2.0700    1.4550    0.0000 C   0  0
   14.2430   10.7630    0.0000 C   0  0
    2.6280    2.2850    0.0000 C   0  0
   14.9180    5.6080    0.0000 C   0  0
   23.4180    7.0930    0.0000 C   0  0
   20.6060    3.3060    0.0000 C   0  0
    3.6260    2.2170    0.0000 C   0  0
   17.1880    3.7620    0.0000 C   0  0
   12.9590    6.7860    0.0000 C   0  0
   11.5220    7.7530    0.0000 C   0  0
    4.1840    3.0460    0.0000 C   0  0
   19.1690    3.7620    0.0000 C   0  0
    9.8480    5.2630    0.0000 C   0  0
    1.0720    1.5230    0.0000 C   0  0
    7.2950    4.5700    0.0000 C   0  0
   16.9180    2.7990    0.0000 C   0  0
   16.2700    4.1600    0.0000 C   0  0
   21.6060    3.3280    0.0000 C   0  0
    5.1810    2.9780    0.0000 C   0  0
    2.5100    0.5570    0.0000 C   0  0
   10.4060    6.0930    0.0000 C   0  0
   10.5240    7.8210    0.0000 C   0  0
   10.2880    4.3650    0.0000 C   0  0
    6.8550    5.4680    0.0000 C   0  0
    8.2920    4.5020    0.0000 C   0  0
    5.7390    3.8080    0.0000 C   0  0
    0.5140    0.6930    0.0000 C   0  0
   12.6240   11.3800    0.0000 C   0  0
    5.8580    5.5360    0.0000 C   0  0
   15.9490    2.5510    0.0000 C   0  0
   25.0630    7.6360    0.0000 C   0  0
   11.2860    4.2970    0.0000 C   0  0
   23.1250    2.4970    0.0000 C   0  0
    9.0870    8.7870    0.0000 C   0  0
    4.4200    6.5020    0.0000 C   0  0
  1 24  2  0
  1 25  2  0
  1 26  1  0
  1105  1  0
  2 27  2  0
  2 28  2  0
  2 29  1  0
  2108  1  0
  3 30  2  0
  3 31  2  0
  3 32  1  0
  3110  1  0
  4 33  2  0
  4 34  2  0
  4 35  1  0
  4111  1  0
  5 36  2  0
  5 37  2  0
  5 38  1  0
  5112  1  0
 11 61  2  0
 12 63  2  0
 13 65  2  0
 14 75  2  0
 15 76  2  0
 16 86  2  0
 17 93  1  0
 18 89  2  0
 19100  1  0
 20 94  2  0
 21 98  2  0
 22102  2  0
 23103  2  0
 39 56  1  0
 39 61  1  0
 40 55  1  0
 40 65  1  0
 41 63  1  0
 41 64  1  0
 42 62  1  0
 42 75  1  0
 43 66  1  0
 43 86  1  0
 44 74  1  0
 44 76  1  0
 45 85  1  0
 45 89  1  0
 46 77  1  0
 46 98  1  0
 47 81  1  0
 47 94  1  0
 48 79  1  0
 48105  1  0
 49 82  1  0
 49108  1  0
 50 90  1  0
 50102  1  0
 51 92  1  0
 51103  1  0
 52 95  1  0
 52110  1  0
 53 99  1  0
 53111  1  0
 54106  1  0
 54112  1  0
 55 57  1  0
 55 61  1  0
 56 58  1  0
 56 63  1  0
 57 59  1  0
 58 60  1  0
 59 69  1  0
 59 70  1  0
 60 71  1  0
 60 72  1  0
 62 65  1  0
 62 67  1  0
 64 68  1  0
 64 76  1  0
 66 73  1  0
 66 75  1  0
 67 79  1  0
 68 82  1  0
 73 81  1  0
 74 83  1  0
 74 89  1  0
 77 86  1  0
 77 87  1  0
 78 80  1  0
 78 91  1  0
 78 97  1  0
 80 84  1  0
 83 95  1  0
 84 88  1  0
 85 93  1  0
 85 94  1  0
 87 99  1  0
 88 96  1  0
 90 98  1  0
 90100  1  0
 91104  1  0
 92101  1  0
 92102  1  0
 93107  1  0
 96103  1  0
100109  1  0
101106  1  0
M  CHG  8   6   1   7   1   8   1   9   1  10   1  26  -1  29  -1  32  -1
M  CHG  2  35  -1  38  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01111

> <Synonyms>
Colistimethate

> <Origin>
Drug

> <PreferredName>
Colistimethate

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C
C(C)C)NC(=O)C(CCNCS(=O)(=O)[O-])NC1=O)C(C)O

> <MMDid>
36133

> <Molecular_Formula>
C58H105N16Na5O28S5

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
5

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1748.537634

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    6.8670   -0.4080    0.0000 S   0  0
    9.4470    1.8050    0.0000 O   0  0
    4.2690    1.0920    0.0000 O   0  0
    6.0010    3.0920    0.0000 O   0  0
    7.7330    3.0920    0.0000 O   0  0
   10.6740    0.6010    0.0000 O   0  0
   12.8610   -1.4470    0.0000 O   0  0
   11.5640   -2.7460    0.0000 O   0  0
    3.4030    2.5920    0.0000 O   0  0
    7.7330    1.0920    0.0000 N   0  0
    9.4470   -0.6210    0.0000 N   0  0
   10.8580   -2.0380    0.0000 N   0  0
    2.5370    1.0920    0.0000 N   0  0
    7.7330    0.0920    0.0000 C   0  0  1  0  0  0
    8.7410    0.0880    0.0000 C   0  0  1  0  0  0
    8.7410    1.0960    0.0000 C   0  0
    6.8670    1.5920    0.0000 C   0  0
    6.0010    1.0920    0.0000 C   0  0
    6.0010    0.0920    0.0000 C   0  0
    5.1350    1.5920    0.0000 C   0  0
    6.8670    2.5920    0.0000 C   0  0
   10.4140   -0.3640    0.0000 C   0  0
   11.1190   -1.0720    0.0000 C   0  0
   12.0860   -0.8160    0.0000 C   0  0
    3.4030    1.5920    0.0000 C   0  0
   12.4460    0.1170    0.0000 C   0  0
   13.4440    0.0630    0.0000 C   0  0
   13.7010   -0.9040    0.0000 C   0  0
   11.3030   -3.7120    0.0000 C   0  0
 14  1  1  1
  1 19  1  0
  2 16  2  0
  3 20  1  0
  3 25  1  0
  4 21  1  0
  5 21  2  0
  6 22  2  0
  7 24  1  0
  7 28  1  0
  8 12  1  0
  8 29  1  0
  9 25  2  0
 10 14  1  0
 10 16  1  0
 10 17  1  0
 15 11  1  1
 11 22  1  0
 12 23  2  0
 13 25  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 18 20  1  0
 22 23  1  0
 23 24  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01112

> <Synonyms>
Cefuroxime

> <Origin>
Drug

> <PreferredName>
Cefuroxime

> <Canonical_Smiles>
CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3

> <MMDid>
36134

> <Molecular_Formula>
C16H16N4O8S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.068887

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    2.0000   -3.0000    0.0000 Cl  0  0
    8.9280   -1.0000    0.0000 O   0  0
    7.1960    2.0000    0.0000 O   0  0
    8.9280    3.0000    0.0000 O   0  0
    7.1960    0.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    7.1960   -1.0000    0.0000 C   0  0
    6.3300    0.5000    0.0000 C   0  0
    6.3300   -1.5000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    8.0620    0.5000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    8.9280    0.0000    0.0000 C   0  0
    8.0620    1.5000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    9.7940    0.5000    0.0000 C   0  0
    8.9280    2.0000    0.0000 C   0  0
    9.7940    1.5000    0.0000 C   0  0
    3.7320   -3.0000    0.0000 C   0  0
    2.8660   -1.5000    0.0000 C   0  0
   10.6880   -0.0350    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
   10.6880    2.0350    0.0000 C   0  0
   11.5940    0.4790    0.0000 C   0  0
   11.5940    1.5210    0.0000 C   0  0
  1 23  1  0
  2 13  1  0
  3 14  2  0
  4 18  2  0
  5  7  1  0
  5  8  1  0
  5 11  1  0
  6  9  1  0
  6 10  1  0
  6 12  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 20  1  0
 16 21  2  0
 17 19  2  0
 17 22  1  0
 18 19  1  0
 19 24  1  0
 20 23  2  0
 21 23  1  0
 22 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01117

> <Synonyms>
Atovaquone

> <Origin>
Drug

> <PreferredName>
Atovaquone

> <Canonical_Smiles>
OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)C(=O)c4ccccc14

> <MMDid>
36135

> <Molecular_Formula>
C22H19ClO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.10227271

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    7.2620   -0.9010    0.0000 Cl  0  0
    3.7320   -0.8770    0.0000 S   0  0
    4.2320   -1.7430    0.0000 O   0  0
    3.2320   -1.7430    0.0000 O   0  0
    3.7320    1.1230    0.0000 N   0  0
    2.8660   -0.3770    0.0000 N   0  0
    4.5980   -0.3770    0.0000 C   0  0
    4.5980    0.6230    0.0000 C   0  0
    2.8660    0.6230    0.0000 C   0  0
    5.4920   -0.9120    0.0000 C   0  0
    5.4920    1.1580    0.0000 C   0  0
    6.3980   -0.3980    0.0000 C   0  0
    6.3980    0.6440    0.0000 C   0  0
    2.0000    1.1230    0.0000 C   0  0
  1 12  1  0
  2  3  2  0
  2  4  2  0
  2  6  1  0
  2  7  1  0
  5  8  1  0
  5  9  1  0
  6  9  2  0
  7  8  2  0
  7 10  1  0
  8 11  1  0
  9 14  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01119

> <Synonyms>
Diazoxide

> <Origin>
Drug

> <PreferredName>
Diazoxide

> <Canonical_Smiles>
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1

> <MMDid>
36136

> <Molecular_Formula>
C8H7ClN2O2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.99167671

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    4.0000   -0.4620    0.0000 S   0  0
    6.0000   -0.4620    0.0000 O   0  0
    4.8660    0.0380    0.0000 O   0  0
    3.1340   -0.9620    0.0000 O   0  0
    7.0000   -2.1940    0.0000 N   0  0
    6.0000   -2.1940    0.0000 N   0  0
    4.5000   -1.3280    0.0000 N   0  0
    8.5390   -1.6940    0.0000 C   0  0
    8.5390   -2.6940    0.0000 C   0  0
    9.4850   -1.3890    0.0000 C   0  0
    9.4850   -2.9980    0.0000 C   0  0
    7.5880   -1.3850    0.0000 C   0  0
    7.5880   -3.0030    0.0000 C   0  0
   10.0690   -2.1940    0.0000 C   0  0
    5.5000   -1.3280    0.0000 C   0  0
    3.5000    0.4040    0.0000 C   0  0
    4.0000    1.2700    0.0000 C   0  0
    2.5000    0.4040    0.0000 C   0  0
    2.5000    2.1370    0.0000 C   0  0
    3.5000    2.1370    0.0000 C   0  0
    2.0000    1.2700    0.0000 C   0  0
    2.0000    3.0030    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 16  1  0
  2 15  2  0
  5  6  1  0
  5 12  1  0
  5 13  1  0
  6 15  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 16 17  2  0
 16 18  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01120

> <Synonyms>
Gliclazide

> <Origin>
Drug

> <PreferredName>
Gliclazide

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2

> <MMDid>
36137

> <Molecular_Formula>
C15H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.130363

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
   12.2530    0.1910    0.0000 F   0  0
   10.8410    0.2670    0.0000 F   0  0
   12.3300    1.6030    0.0000 F   0  0
    8.1700    3.2450    0.0000 F   0  0
    9.6580    4.5800    0.0000 F   0  0
    8.2460    4.6570    0.0000 F   0  0
    7.9820    1.0610    0.0000 O   0  0
    2.0000   -3.9910    0.0000 O   0  0
    3.8080   -4.0370    0.0000 N   0  0
    9.6280    0.5230    0.0000 N   0  0
    7.3930   -1.9390    0.0000 C   0  0  2  0  0  0
    7.3930   -0.9390    0.0000 C   0  0  2  0  0  0
    6.5270   -2.4390    0.0000 C   0  0  1  0  0  0
    5.6610   -1.9390    0.0000 C   0  0
    4.7510   -2.4460    0.0000 C   0  0  1  0  0  0
    6.5270   -0.4390    0.0000 C   0  0
    8.3390   -0.6340    0.0000 C   0  0  2  0  0  0
    5.6610   -0.9390    0.0000 C   0  0
    8.3390   -2.2430    0.0000 C   0  0
    6.5430   -3.4800    0.0000 C   0  0
    8.9230   -1.4390    0.0000 C   0  0
    4.7430   -3.4870    0.0000 C   0  0  1  0  0  0
    5.6450   -4.0080    0.0000 C   0  0
    7.3930    0.0610    0.0000 C   0  0
    4.7590   -1.4460    0.0000 C   0  0
    3.8240   -1.8810    0.0000 C   0  0
    8.6500    0.3170    0.0000 C   0  0
    2.8760   -2.4090    0.0000 C   0  0
    2.8680   -3.4940    0.0000 C   0  0
    9.9390    1.4730    0.0000 C   0  0
   10.9180    1.6800    0.0000 C   0  0
    9.2710    2.2180    0.0000 C   0  0
    9.5820    3.1680    0.0000 C   0  0
   11.2280    2.6300    0.0000 C   0  0
   11.5860    0.9350    0.0000 C   0  0
   10.5600    3.3740    0.0000 C   0  0
    8.9140    3.9120    0.0000 C   0  0
  1 35  1  0
  2 35  1  0
  3 35  1  0
  4 37  1  0
  5 37  1  0
  6 37  1  0
  7 27  2  0
  8 29  2  0
 22  9  1  1
  9 29  1  0
 10 27  1  0
 10 30  1  0
 11 12  1  0
 11 13  1  0
 11 19  1  1
 12 16  1  6
 12 17  1  0
 12 24  1  1
 13 14  1  0
 13 20  1  6
 14 15  1  0
 14 18  1  0
 15 22  1  0
 15 25  1  1
 15 26  1  6
 16 18  1  0
 17 21  1  0
 17 27  1  1
 19 21  1  0
 20 23  1  0
 22 23  1  0
 26 28  2  0
 28 29  1  0
 30 31  2  0
 30 32  1  0
 31 34  1  0
 31 35  1  0
 32 33  2  0
 33 36  1  0
 33 37  1  0
 34 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01126

> <Synonyms>
Dutasteride

> <Origin>
Drug

> <PreferredName>
Dutasteride

> <Canonical_Smiles>
C[C@]12CCC3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F

> <MMDid>
36138

> <Molecular_Formula>
C27H30F6N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.2211472

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
    8.9280   -2.0480    0.0000 S   0  0
   12.3920   -0.0480    0.0000 F   0  0
    3.5980    2.4520    0.0000 F   0  0
    5.5980    2.4520    0.0000 F   0  0
    4.5980    3.4520    0.0000 F   0  0
    6.6960   -2.9140    0.0000 O   0  0
    8.4280   -1.1820    0.0000 O   0  0
    9.4280   -2.9140    0.0000 O   0  0
    5.4640   -2.0480    0.0000 O   0  0
    6.3300   -0.5480    0.0000 N   0  0
    2.0000    1.9520    0.0000 N   0  0
    7.1960   -2.0480    0.0000 C   0  0  2  0  0  0
    8.0620   -2.5480    0.0000 C   0  0
    7.6960   -1.1820    0.0000 C   0  0
    6.3300   -1.5480    0.0000 C   0  0
    9.7940   -1.5480    0.0000 C   0  0
    5.4640   -0.0480    0.0000 C   0  0
    9.7940   -0.5480    0.0000 C   0  0
   10.6600   -2.0480    0.0000 C   0  0
    5.4640    0.9520    0.0000 C   0  0
   10.6600   -0.0480    0.0000 C   0  0
   11.5260   -1.5480    0.0000 C   0  0
    4.5980   -0.5480    0.0000 C   0  0
    4.5980    1.4520    0.0000 C   0  0
   11.5260   -0.5480    0.0000 C   0  0
    3.7320    0.9520    0.0000 C   0  0
    3.7320   -0.0480    0.0000 C   0  0
    4.5980    2.4520    0.0000 C   0  0
    2.8660    1.4520    0.0000 C   0  0
  1  7  2  0
  1  8  2  0
  1 13  1  0
  1 16  1  0
  2 25  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 12  6  1  1
  9 15  2  0
 10 15  1  0
 10 17  1  0
 11 29  3  0
 12 13  1  6
 12 14  1  0
 12 15  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 23  1  0
 18 21  1  0
 19 22  2  0
 20 24  1  0
 21 25  2  0
 22 25  1  0
 23 27  2  0
 24 26  2  0
 24 28  1  0
 26 27  1  0
 26 29  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01128
DB02932

> <Synonyms>
Bicalutamide
(2r)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide

> <Origin>
Drug
Drug

> <PreferredName>
Bicalutamide

> <Canonical_Smiles>
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <MMDid>
36139

> <Molecular_Formula>
C18H14F4N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.0610418

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    8.0320    1.1720    0.0000 O   0  0
    4.7950    0.4150    0.0000 O   0  0
    9.7420    1.2360    0.0000 O   0  0
   10.9150   -0.3840    0.0000 O   0  0
    7.5000    2.8200    0.0000 O   0  0
    2.0000   -3.1370    0.0000 O   0  0
    9.1930    2.4570    0.0000 O   0  0
   11.0930   -2.1070    0.0000 O   0  0
    7.3930   -0.0850    0.0000 C   0  0
    7.3930   -1.0850    0.0000 C   0  0
    6.5270   -1.5850    0.0000 C   0  0
    5.6610   -1.0850    0.0000 C   0  0
    8.3390    0.2200    0.0000 C   0  0
    6.5270    0.4150    0.0000 C   0  0
    8.3390   -1.3890    0.0000 C   0  0
    5.6610   -0.0850    0.0000 C   0  0
    4.7510   -1.5920    0.0000 C   0  0
    8.9230   -0.5850    0.0000 C   0  0
    6.5430   -2.6260    0.0000 C   0  0
    7.3930    0.9150    0.0000 C   0  0
    5.6450   -3.1540    0.0000 C   0  0
    4.7430   -2.6330    0.0000 C   0  0
    9.3340    0.3230    0.0000 C   0  0
    4.7590   -0.5920    0.0000 C   0  0
    3.8240   -1.0280    0.0000 C   0  0
    3.8080   -3.1830    0.0000 C   0  0
    9.9200   -0.4870    0.0000 C   0  0
    2.8760   -1.5550    0.0000 C   0  0
    2.8680   -2.6400    0.0000 C   0  0
    8.2420    2.1490    0.0000 C   0  0
   11.5020   -1.1940    0.0000 C   0  0
    6.5480    2.5120    0.0000 C   0  0
   12.4960   -1.0920    0.0000 C   0  0
    5.8060    3.1830    0.0000 C   0  0
   13.0830   -1.9020    0.0000 C   0  0
  1 13  1  0
  1 30  1  0
  2 16  1  0
  3 23  2  0
  4 27  1  0
  4 31  1  0
  5 30  1  0
  5 32  1  0
  6 29  2  0
  7 30  2  0
  8 31  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  0
  9 20  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 19  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 13 23  1  0
 14 16  1  0
 15 18  1  0
 17 22  1  0
 17 24  1  0
 17 25  1  0
 19 21  1  0
 21 22  1  0
 22 26  2  0
 23 27  1  0
 25 28  2  0
 26 29  1  0
 28 29  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01130

> <Synonyms>
Prednicarbate

> <Origin>
Drug

> <PreferredName>
Prednicarbate

> <Canonical_Smiles>
CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC

> <MMDid>
36140

> <Molecular_Formula>
C27H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.24102

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    2.8660   -3.6550    0.0000 Cl  0  0
    5.4640    1.8450    0.0000 N   0  0
    2.8660    0.3450    0.0000 N   0  0
    3.7320    1.8450    0.0000 N   0  0
    4.5980    3.3450    0.0000 N   0  0
    4.5980    0.3450    0.0000 N   0  0
    6.3300    2.3450    0.0000 C   0  0
    6.3300    3.3450    0.0000 C   0  0
    7.1960    1.8450    0.0000 C   0  0
    2.8660   -0.6550    0.0000 C   0  0
    4.5980    2.3450    0.0000 C   0  0
    3.7320   -1.1550    0.0000 C   0  0
    2.0000   -1.1550    0.0000 C   0  0
    3.7320    0.8450    0.0000 C   0  0
    3.7320   -2.1550    0.0000 C   0  0
    2.0000   -2.1550    0.0000 C   0  0
    2.8660   -2.6550    0.0000 C   0  0
  1 17  1  0
  2  7  1  0
  2 11  2  0
  3 10  1  0
  3 14  1  0
  4 11  1  0
  4 14  2  3
  5 11  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
 10 12  2  0
 10 13  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01131

> <Synonyms>
Proguanil

> <Origin>
Drug

> <PreferredName>
Proguanil

> <Canonical_Smiles>
CC(C)\N=C(/N)\N=C(N)Nc1ccc(Cl)cc1

> <MMDid>
36141

> <Molecular_Formula>
C11H16ClN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.10942271

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    7.9820    1.2890    0.0000 O   0  0
    9.9390    1.7020    0.0000 O   0  0
    2.0000   -3.7630    0.0000 O   0  0
   11.5860    1.1630    0.0000 O   0  0
    7.3930   -1.7100    0.0000 C   0  0
    7.3930   -0.7100    0.0000 C   0  0
    6.5270   -2.2100    0.0000 C   0  0
    5.6610   -1.7100    0.0000 C   0  0
    4.7510   -2.2170    0.0000 C   0  0
    8.3390   -0.4060    0.0000 C   0  0
    6.5270   -0.2100    0.0000 C   0  0
    5.6610   -0.7100    0.0000 C   0  0
    8.3390   -2.0150    0.0000 C   0  0
    8.9230   -1.2100    0.0000 C   0  0
    6.5430   -3.2520    0.0000 C   0  0
    7.3930    0.2900    0.0000 C   0  0
    4.7430   -3.2590    0.0000 C   0  0
    5.6450   -3.7800    0.0000 C   0  0
    3.8240   -1.6530    0.0000 C   0  0
    4.7590   -1.2170    0.0000 C   0  0
    8.6500    0.5450    0.0000 C   0  0
    2.8760   -2.1810    0.0000 C   0  0
    3.8080   -3.8090    0.0000 C   0  0
    2.8680   -3.2660    0.0000 C   0  0
    9.6280    0.7510    0.0000 C   0  0
   10.9180    1.9080    0.0000 C   0  0
   11.2280    2.8580    0.0000 C   0  0
   10.2780    3.1690    0.0000 C   0  0
   12.1790    2.5480    0.0000 C   0  0
   11.5390    3.8090    0.0000 C   0  0
  1 21  2  0
  2 25  1  0
  2 26  1  0
  3 24  2  0
  4 26  2  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  6 10  1  0
  6 11  1  0
  6 16  1  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 12  1  0
  9 17  1  0
  9 19  1  0
  9 20  1  0
 10 14  1  0
 10 21  1  0
 11 12  1  0
 13 14  1  0
 15 18  1  0
 17 18  1  0
 17 23  2  0
 19 22  1  0
 21 25  1  0
 22 24  1  0
 23 24  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01134

> <Synonyms>
Desoxycorticosterone Pivalate

> <Origin>
Drug

> <PreferredName>
Desoxycorticosterone Pivalate

> <Canonical_Smiles>
CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <MMDid>
36142

> <Molecular_Formula>
C26H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.27701

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    3.7320   -1.0250    0.0000 S   0  0
    6.3120    1.1870    0.0000 O   0  0
    7.5390   -0.0160    0.0000 O   0  0
    2.8660    2.4750    0.0000 O   0  0
    4.5980    2.4750    0.0000 O   0  0
   11.8500   -0.6620    0.0000 O   0  0
    4.5980    0.4750    0.0000 N   0  0
    6.3120   -1.2380    0.0000 N   0  0
    7.7230   -2.6550    0.0000 N   0  0
    4.5980   -0.5250    0.0000 C   0  0
    5.6060   -0.5300    0.0000 C   0  0
    5.6060    0.4790    0.0000 C   0  0
    3.7320    0.9750    0.0000 C   0  0
    2.8660   -0.5250    0.0000 C   0  0
    2.8660    0.4750    0.0000 C   0  0
    7.2780   -0.9810    0.0000 C   0  0
    2.0000    0.9750    0.0000 C   0  0
    3.7320    1.9750    0.0000 C   0  0
    7.9840   -1.6900    0.0000 C   0  0
    8.9510   -1.4330    0.0000 C   0  0
    9.2110   -0.4680    0.0000 C   0  0
    9.6560   -2.1420    0.0000 C   0  0
   10.1780   -0.2110    0.0000 C   0  0
   10.6230   -1.8850    0.0000 C   0  0
   10.8840   -0.9190    0.0000 C   0  0
  1 10  1  0
  1 14  1  0
  2 12  2  0
  3 16  2  0
  4 18  1  0
  5 18  2  0
  6 25  1  0
  7 10  1  0
  7 12  1  0
  7 13  1  0
  8 11  1  0
  8 16  1  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 13 15  2  0
 13 18  1  0
 14 15  1  0
 15 17  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01140

> <Synonyms>
Cefadroxil

> <Origin>
Drug

> <PreferredName>
Cefadroxil

> <Canonical_Smiles>
CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O

> <MMDid>
36143

> <Molecular_Formula>
C16H17N3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.088893

$$$$

  SciTegic01210910592D

 89 95  0  0  1  0            999 V2000
    3.9690    5.9000    0.0000 S   0  0
   12.5140    0.5310    0.0000 O   0  0
    8.2010   -0.4300    0.0000 O   0  0
   11.6650   -0.4300    0.0000 O   0  0
    9.8280   -0.0220    0.0000 O   0  0
    2.5370   -1.0940    0.0000 O   0  0
   10.4890   -2.4860    0.0000 O   0  0
    8.3020   -1.9510    0.0000 O   0  0
    5.6030    1.0700    0.0000 O   0  0
    6.7630   -1.0940    0.0000 O   0  0
    5.1270    0.6300    0.0000 O   0  0
    7.1120    1.3360    0.0000 O   0  0
    5.0890   -2.8130    0.0000 O   0  0
    3.9690    2.4360    0.0000 O   0  0
    6.9690   -2.5760    0.0000 O   0  0
   10.3940    3.1840    0.0000 O   0  0
    5.8440   -5.4890    0.0000 O   0  0
    4.9690    5.9000    0.0000 O   0  0
    6.9690    5.9000    0.0000 O   0  0
    3.9690    6.9000    0.0000 O   0  0
    3.9690    4.9000    0.0000 O   0  0
    2.9690    5.9000    0.0000 O   0  0
   11.6440   -7.2100    0.0000 O   0  0
   15.8310   -5.1680    0.0000 O   0  0
    9.9330    0.5700    0.0000 N   0  0
    4.9780   -0.2620    0.0000 N   0  0
   10.5490   -1.8040    0.0000 N   0  0
    7.3350    0.0700    0.0000 N   0  0
    5.6030    2.0700    0.0000 N   0  0
    5.7030   -2.3520    0.0000 N   0  0
    6.4360   -3.8610    0.0000 N   0  0
    8.6620    3.1840    0.0000 N   0  0
   10.6450   -7.1760    0.0000 N   0  0
   11.1310    1.6450    0.0000 C   0  0
   10.7990    0.0700    0.0000 C   0  0
   11.5360    0.7370    0.0000 C   0  0
   10.1420    1.5420    0.0000 C   0  0
   11.6310    2.5110    0.0000 C   0  0
    9.0670    0.0700    0.0000 C   0  0
   10.7990   -0.9300    0.0000 C   0  0
    8.2010    0.5700    0.0000 C   0  0
    4.4780    0.6040    0.0000 C   0  0
    3.5060    0.3950    0.0000 C   0  0
    9.1860    0.7440    0.0000 C   0  0
    3.4030   -0.5940    0.0000 C   0  0
    4.3110   -0.9990    0.0000 C   0  0
    9.5830   -2.0630    0.0000 C   0  0
    6.4690    1.5700    0.0000 C   0  0
    4.7370    1.5700    0.0000 C   0  0
    5.9440   -0.5210    0.0000 C   0  0
    6.4690    0.5700    0.0000 C   0  0
    8.8760   -2.7700    0.0000 C   0  0
    9.5280    1.6840    0.0000 C   0  0
    6.2030   -1.4860    0.0000 C   0  0
    5.4690    1.5700    0.0000 C   0  0
    7.9100   -2.5110    0.0000 C   0  0
    7.2030   -3.2180    0.0000 C   0  0
    5.2630   -1.8280    0.0000 C   0  0
    4.9690    2.4360    0.0000 C   0  0
    6.2030   -3.2180    0.0000 C   0  0
    9.5280    2.6840    0.0000 C   0  0
    4.3230   -2.1710    0.0000 C   0  0
    5.4690    3.3020    0.0000 C   0  0
    6.6100   -4.8460    0.0000 C   0  0
    4.9690    4.1680    0.0000 C   0  0
    6.4690    3.3020    0.0000 C   0  0
    5.4690    5.0340    0.0000 C   0  0
    6.9690    4.1680    0.0000 C   0  0
    7.5500   -5.1880    0.0000 C   0  0
    6.4690    5.0340    0.0000 C   0  0
    7.7240   -6.1730    0.0000 C   0  0
    8.3160   -4.5450    0.0000 C   0  0
    8.6630   -6.5150    0.0000 C   0  0
    9.2560   -4.8870    0.0000 C   0  0
    9.4290   -5.8720    0.0000 C   0  0
   10.3690   -6.2140    0.0000 C   0  0
   11.1980   -5.6550    0.0000 C   0  0
   11.9860   -6.2710    0.0000 C   0  0
   12.9470   -5.9950    0.0000 C   0  0
   13.1890   -5.0250    0.0000 C   0  0
   13.6670   -6.6900    0.0000 C   0  0
   14.1500   -4.7490    0.0000 C   0  0
   14.6280   -6.4140    0.0000 C   0  0
   14.8700   -5.4440    0.0000 C   0  0
   16.5500   -5.8630    0.0000 C   0  0
   17.5120   -5.5870    0.0000 C   0  0
   18.2310   -6.2820    0.0000 C   0  0
   19.1920   -6.0060    0.0000 C   0  0
   19.9120   -6.7010    0.0000 C   0  0
  1 18  1  0
  1 20  1  0
  1 21  2  0
  1 22  2  0
  2 36  1  0
  3 39  2  0
  4 40  2  0
  5 44  1  0
  6 45  1  0
  7 47  1  0
  8 52  1  0
  9 49  2  0
 10 50  2  0
 11 55  1  0
 12 51  2  0
 13 58  1  0
 14 59  1  0
 15 60  2  0
 16 61  2  0
 17 64  2  0
 18 67  1  0
 19 70  1  0
 23 33  1  0
 23 78  1  0
 24 84  1  0
 24 85  1  0
 25 35  1  0
 25 37  1  0
 25 39  1  0
 26 42  1  0
 26 46  1  0
 26 50  1  0
 27 40  1  0
 27 47  1  0
 28 41  1  0
 28 51  1  0
 29 48  1  0
 29 49  1  0
 30 54  1  0
 30 60  1  0
 31 57  1  0
 31 64  1  0
 32 61  1  0
 33 76  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
 35 36  1  0
 35 40  1  0
 39 41  1  0
 41 44  1  0
 42 43  1  0
 42 49  1  0
 43 45  1  0
 44 53  1  0
 45 46  1  0
 47 52  1  0
 48 51  1  0
 48 55  1  0
 50 54  1  0
 52 56  1  0
 53 61  1  0
 54 58  1  0
 55 59  1  0
 56 57  1  0
 57 60  1  0
 58 62  1  0
 59 63  1  0
 63 65  2  0
 63 66  1  0
 64 69  1  0
 65 67  1  0
 66 68  2  0
 67 70  2  0
 68 70  1  0
 69 71  2  0
 69 72  1  0
 71 73  1  0
 72 74  2  0
 73 75  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 80 82  1  0
 81 83  2  0
 82 84  2  0
 83 84  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01141

> <Synonyms>
Micafungin

> <Origin>
Drug

> <PreferredName>
Micafungin

> <Canonical_Smiles>
CCCCCOc1ccc(cc1)c2onc(c2)c3ccc(cc3)C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(NC(=O)C(NC(=O)C6CC(O)CN6C(=O)C(NC4=O)C(C)O)C(O)C(O)c7ccc(O)c(OS(=O)(=O)O)c7)C(O)CC(=O)N

> <MMDid>
36144

> <Molecular_Formula>
C56H71N9O23S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1269.438357

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    3.7320    0.0000    0.0000 S   0  0
    2.8660   -5.5000    0.0000 S   0  0
    4.5980    5.5000    0.0000 S   0  0
    4.7320    0.0000    0.0000 O   0  0
    2.7320    0.0000    0.0000 O   0  0
    2.0000   -6.0000    0.0000 O   0  0
    5.4640    6.0000    0.0000 O   0  0
    3.7320   -6.0000    0.0000 O   0  0
    3.7320    6.0000    0.0000 O   0  0
    3.7320   -4.0000    0.0000 N   0  0
    3.7320    4.0000    0.0000 N   0  0
    3.7320   -1.0000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    2.8660   -1.5000    0.0000 C   0  0
    4.5980    1.5000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    2.8660    1.5000    0.0000 C   0  0
    3.7320   -3.0000    0.0000 C   0  0
    3.7320    3.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    2.8660    2.5000    0.0000 C   0  0
    2.8660   -4.5000    0.0000 C   0  0
    4.5980    4.5000    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1 12  1  0
  1 13  1  0
  2  6  1  0
  2  8  2  0
  2 24  1  0
  3  7  1  0
  3  9  2  0
  3 25  1  0
 10 18  1  0
 10 24  1  0
 11 19  1  0
 11 25  1  0
 12 14  2  0
 12 16  1  0
 13 15  2  0
 13 17  1  0
 14 20  1  0
 15 21  1  0
 16 22  2  0
 17 23  2  0
 18 20  2  0
 18 22  1  0
 19 21  2  0
 19 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01145

> <Synonyms>
Sulfoxone

> <Origin>
Drug

> <PreferredName>
Sulfoxone

> <Canonical_Smiles>
OS(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS(=O)O)cc2

> <MMDid>
36145

> <Molecular_Formula>
C14H16N2O6S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.017051

$$$$

  SciTegic01210910592D

 79 82  0  0  1  0            999 V2000
    6.6260   -2.4600    0.0000 O   0  0
    6.6260   -3.4600    0.0000 O   0  0
    9.2250   -0.9600    0.0000 O   0  0
    5.3030    0.3060    0.0000 O   0  0
    5.3130   -1.4260    0.0000 O   0  0
    8.3600   -4.9880    0.0000 O   0  0
    8.9920   -0.0940    0.0000 O   0  0
    7.4920    0.7730    0.0000 O   0  0
    3.3030    0.2950    0.0000 O   0  0
   10.3750   -5.7340    0.0000 O   0  0
    3.3230   -3.1690    0.0000 O   0  0
   12.5240   -5.7430    0.0000 O   0  0
   16.5730    1.2360    0.0000 O   0  0
   19.5760    0.5210    0.0000 O   0  0
   14.5460   -5.0160    0.0000 O   0  0
   17.6510    0.3340    0.0000 O   0  0
   21.2820    0.2200    0.0000 O   0  0
   17.2740   -1.7820    0.0000 O   0  0
    2.3130   -1.4430    0.0000 N   0  0
   25.2150    2.5710    0.0000 N   0  0
    7.4920   -2.9600    0.0000 C   0  0
    6.6260   -1.4600    0.0000 C   0  0
    7.4920   -0.9600    0.0000 C   0  0
    8.3590   -1.4600    0.0000 C   0  0
    8.3590   -2.4600    0.0000 C   0  0
    8.1280   -3.6020    0.0000 C   0  0
    6.3870   -0.5880    0.0000 C   0  0
    8.8650   -4.1250    0.0000 C   0  0
    6.3030    0.3120    0.0000 C   0  0
    7.9920   -0.0940    0.0000 C   0  0
    9.6820   -4.5120    0.0000 C   0  0
    4.8080   -0.5620    0.0000 C   0  0
    3.8080   -0.5680    0.0000 C   0  0  2  0  0  0
    3.3130   -1.4370    0.0000 C   0  0  2  0  0  0
   10.5540   -4.7500    0.0000 C   0  0
    3.8180   -2.3000    0.0000 C   0  0  1  0  0  0
    4.8180   -2.2950    0.0000 C   0  0  1  0  0  0
    6.3770    1.2130    0.0000 C   0  0
   11.4540   -4.8330    0.0000 C   0  0
   12.3540   -4.7580    0.0000 C   0  0
    5.3230   -3.1580    0.0000 C   0  0
    6.6070    2.0870    0.0000 C   0  0
   17.2790    2.4500    0.0000 C   0  0
   18.0450    1.8070    0.0000 C   0  0
   18.9850    2.1490    0.0000 C   0  0
   16.3390    2.1090    0.0000 C   0  0
   13.2280   -4.5270    0.0000 C   0  0
   15.9580    2.9280    0.0000 C   0  0
   19.7500    1.5060    0.0000 C   0  0
   17.4530    3.4350    0.0000 C   0  0
   19.1590    3.1340    0.0000 C   0  0
    6.9850    2.9080    0.0000 C   0  0
   14.0490   -4.1480    0.0000 C   0  0
   20.6900    1.8470    0.0000 C   0  0
   16.8240    3.4280    0.0000 C   0  0
   14.7910   -3.6320    0.0000 C   0  0
   15.4390    3.6680    0.0000 C   0  0
   15.4320   -2.9950    0.0000 C   0  0
    7.5000    3.6500    0.0000 C   0  0
   16.6510    0.3350    0.0000 C   0  0
   21.4560    1.2040    0.0000 C   0  0
   15.9520   -2.2560    0.0000 C   0  0
   16.5710   -0.5650    0.0000 C   0  0
   14.8000    4.3070    0.0000 C   0  0
   16.3350   -1.4380    0.0000 C   0  0
   22.3960    1.5460    0.0000 C   0  0
    8.1360    4.2920    0.0000 C   0  0
   14.0590    4.8240    0.0000 C   0  0
   22.5700    2.5310    0.0000 C   0  0
   23.1620    0.9030    0.0000 C   0  0
    8.8750    4.8130    0.0000 C   0  0
   23.5100    2.8720    0.0000 C   0  0
   24.1020    1.2450    0.0000 C   0  0
   13.2390    5.2050    0.0000 C   0  0
   24.2760    2.2290    0.0000 C   0  0
    9.6930    5.1970    0.0000 C   0  0
   12.3660    5.4380    0.0000 C   0  0
   10.5650    5.4340    0.0000 C   0  0
   11.4650    5.5150    0.0000 C   0  0
  1 21  1  0
  1 22  1  0
  2 21  1  0
  3 24  1  0
  4 29  1  0
  4 32  1  0
  5 32  1  0
  5 37  1  0
  6 28  1  0
  7 30  1  0
  8 30  2  0
 33  9  1  6
 10 35  1  0
 36 11  1  1
 12 40  1  0
 13 46  1  0
 13 60  1  0
 14 49  1  0
 15 53  2  0
 16 60  2  0
 17 61  2  0
 18 65  2  0
 34 19  1  6
 20 75  1  0
 21 25  1  0
 21 26  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
 26 28  1  0
 27 29  1  0
 28 31  1  0
 29 38  1  0
 31 35  1  0
 32 33  1  0
 33 34  1  0
 34 36  1  0
 35 39  1  0
 36 37  1  0
 37 41  1  6
 38 42  2  0
 39 40  1  0
 40 47  1  0
 42 52  1  0
 43 44  1  0
 43 46  1  0
 43 50  1  0
 44 45  1  0
 45 49  1  0
 45 51  1  0
 46 48  1  0
 47 53  1  0
 48 55  1  0
 48 57  1  0
 49 54  1  0
 52 59  2  0
 53 56  1  0
 54 61  1  0
 56 58  1  0
 57 64  2  0
 58 62  1  0
 59 67  1  0
 60 63  1  0
 61 66  1  0
 62 65  1  0
 63 65  1  0
 64 68  1  0
 66 69  2  0
 66 70  1  0
 67 71  2  0
 68 74  2  0
 69 72  1  0
 70 73  2  0
 71 76  1  0
 72 75  2  0
 73 75  1  0
 74 77  1  0
 76 78  2  0
 77 79  2  0
 78 79  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01152

> <Synonyms>
Candicidin

> <Origin>
Drug

> <PreferredName>
Candicidin

> <Canonical_Smiles>
CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C1C)O2)C(=O)O)C(O)CC(=O)c4ccc(N)cc4

> <MMDid>
36146

> <Molecular_Formula>
C59H84N2O18

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1108.571918

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    8.6650    1.9350    0.0000 F   0  0
    5.1350    2.9110    0.0000 O   0  0
   11.8260   -1.1660    0.0000 O   0  0
    2.5370    1.4110    0.0000 O   0  0
    3.4030    2.9110    0.0000 O   0  0
    5.1350   -0.0890    0.0000 N   0  0
    8.6650   -0.1130    0.0000 N   0  0
    6.8950   -0.1240    0.0000 N   0  0
   11.2410   -0.3550    0.0000 N   0  0
   11.1400   -2.3430    0.0000 N   0  0
    5.1350   -1.0890    0.0000 C   0  0
    5.6350   -1.9550    0.0000 C   0  0
    4.6350   -1.9550    0.0000 C   0  0
    6.0010    0.4110    0.0000 C   0  0
    9.7430   -1.3200    0.0000 C   0  0
    8.7660   -1.1080    0.0000 C   0  0
    9.5800    0.2900    0.0000 C   0  0
    4.2690    0.4110    0.0000 C   0  0
   10.2460   -0.4560    0.0000 C   0  0
    7.8010    0.3900    0.0000 C   0  0
    6.0010    1.4110    0.0000 C   0  0
   10.1460   -2.2350    0.0000 C   0  0
    4.2690    1.4110    0.0000 C   0  0
    5.1350    1.9110    0.0000 C   0  0
    7.8010    1.4320    0.0000 C   0  0
    6.8950    1.9460    0.0000 C   0  0
    3.4030    1.9110    0.0000 C   0  0
   12.8210   -1.0660    0.0000 C   0  0
  1 25  1  0
  2 24  2  0
  3  9  1  0
  3 28  1  0
  4 27  1  0
  5 27  2  0
  6 11  1  0
  6 14  1  0
  6 18  1  0
  7 16  1  0
  7 17  1  0
  7 20  1  0
  8 14  2  0
  8 20  1  0
  9 19  2  0
 10 22  1  0
 11 12  1  0
 11 13  1  0
 12 13  1  0
 14 21  1  0
 15 16  1  0
 15 19  1  0
 15 22  1  0
 17 19  1  0
 18 23  2  0
 20 25  2  0
 21 24  1  0
 21 26  2  0
 23 24  1  0
 23 27  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01155

> <Synonyms>
Gemifloxacin

> <Origin>
Drug

> <PreferredName>
Gemifloxacin

> <Canonical_Smiles>
CO\N=C/1\CN(CC1CN)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4

> <MMDid>
36147

> <Molecular_Formula>
C18H20FN5O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.1499332

$$$$

  SciTegic01210910592D

 33 32  0  0  1  0            999 V2000
    5.4820    0.5660    0.0000 O   0  0
    8.3300    2.6360    0.0000 O   0  0
    6.5700    5.9140    0.0000 O   0  0
    0.5900    5.8280    0.0000 O   0  0
    0.0540    4.1810    0.0000 O   0  0
    3.9860   13.7200    0.0000 O   0  0
    5.7180   15.4520    0.0000 O   0  0
    5.7180   11.9880    0.0000 O   0  0
    6.5840   14.2200    0.0000 N   0  0
    5.7610    2.3260    0.0000 C   0  0  2  0  0  0
    6.5700    2.9140    0.0000 C   0  0  2  0  0  0
    6.0700    1.3750    0.0000 C   0  0  2  0  0  0
    7.3790    2.3260    0.0000 C   0  0  1  0  0  0
    7.0700    1.3750    0.0000 C   0  0
    4.8100    2.6360    0.0000 C   0  0
    6.5700    3.9140    0.0000 C   0  0
    4.0670    1.9660    0.0000 C   0  0
    7.4360    4.4140    0.0000 C   0  0
    7.4360    5.4140    0.0000 C   0  0  2  0  0  0
    3.1160    2.2750    0.0000 C   0  0
    8.3020    5.9140    0.0000 C   0  0
    2.9080    3.2540    0.0000 C   0  0
    8.3020    6.9140    0.0000 C   0  0
    1.9560    3.5620    0.0000 C   0  0
    9.1680    7.4140    0.0000 C   0  0
    9.1680    8.4140    0.0000 C   0  0
    1.7490    4.5410    0.0000 C   0  0
   10.0340    8.9140    0.0000 C   0  0
    0.7980    4.8500    0.0000 C   0  0
    5.7180   13.7200    0.0000 C   0  0
    4.8520   13.2200    0.0000 C   0  0
    5.2180   14.5860    0.0000 C   0  0
    6.2180   12.8540    0.0000 C   0  0
 12  1  1  6
 13  2  1  6
 19  3  1  1
  4 29  1  0
  5 29  2  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 30  1  0
 10 11  1  0
 10 12  1  0
 10 15  1  6
 11 13  1  0
 11 16  1  1
 12 14  1  0
 13 14  1  0
 15 17  1  0
 16 18  2  0
 17 20  2  0
 18 19  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 27  1  0
 25 26  1  0
 26 28  1  0
 27 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01160

> <Synonyms>
Dinoprost Tromethamine

> <Origin>
Drug

> <PreferredName>
Dinoprost Tromethamine

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O.NC(CO)(CO)CO

> <MMDid>
36148

> <Molecular_Formula>
C24H45NO8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.314519

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    8.2370    0.5710    0.0000 S   0  0
    5.5720   -1.4510    0.0000 O   0  0
    7.8770   -2.7420    0.0000 O   0  0
    9.5240   -2.2060    0.0000 O   0  0
    7.2860   -0.7380    0.0000 N   0  0
    5.5720    0.9740    0.0000 N   0  0
    3.9000    1.4260    0.0000 N   0  0
    7.2860    0.2620    0.0000 C   0  0  1  0  0  0
    8.8250   -0.2380    0.0000 C   0  0
    8.2370   -1.0470    0.0000 C   0  0  2  0  0  0
    6.2780    0.2660    0.0000 C   0  0  1  0  0  0
    6.2780   -0.7420    0.0000 C   0  0
    9.6340   -0.8260    0.0000 C   0  0
    9.6340    0.3500    0.0000 C   0  0
    8.5460   -1.9980    0.0000 C   0  0
    4.6060    0.7180    0.0000 C   0  0
    2.9560    1.0980    0.0000 C   0  0
    4.2320    2.3690    0.0000 C   0  0
    2.1100    1.6320    0.0000 C   0  0
    3.7020    3.2170    0.0000 C   0  0
    2.0000    2.6260    0.0000 C   0  0
    2.7090    3.3310    0.0000 C   0  0
  8  1  1  1
  1  9  1  0
  2 12  2  0
  3 15  1  0
  4 15  2  0
  5  8  1  0
  5 10  1  0
  5 12  1  0
 11  6  1  1
  6 16  2  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 11  1  0
  9 10  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  6
 11 12  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01163

> <Synonyms>
Amdinocillin

> <Origin>
Drug

> <PreferredName>
Amdinocillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
36149

> <Molecular_Formula>
C15H23N3O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.146013

$$$$

  SciTegic01210910592D

  3  0  0  0  0  0            999 V2000
    2.8660   -0.2500    0.0000 Ca  0  2
    3.7320    0.2500    0.0000 Cl  0  5
    2.0000    0.2500    0.0000 Cl  0  5
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01164

> <Synonyms>
Calcium Chloride

> <Origin>
Drug

> <PreferredName>
Calcium Chloride

> <Canonical_Smiles>
[Cl-].[Cl-].[Ca+2]

> <MMDid>
36150

> <Molecular_Formula>
CaCl2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.90029662

$$$$

  SciTegic01210910592D

 49 55  0  0  1  0            999 V2000
    3.4400   -2.1400    0.0000 Cl  0  0
    5.1720   -5.1400    0.0000 Cl  0  0
    6.1720   -1.1400    0.0000 O   0  0
    4.8630   -0.1890    0.0000 O   0  0
    7.6400    1.0980    0.0000 O   0  0
   17.9600    2.6010    0.0000 O   0  0
   11.4450    2.3350    0.0000 N   0  0
   13.3470    2.9530    0.0000 N   0  0
    3.4780   -0.7800    0.0000 N   0  0
   17.1510    4.1890    0.0000 N   0  0
    3.5830    0.2150    0.0000 N   0  0
   18.7690    4.1890    0.0000 N   0  0
    2.0000   -0.1220    0.0000 N   0  0
   18.4600    5.1400    0.0000 N   0  0
    5.1720   -1.1400    0.0000 C   0  0  1  0  0  0
    6.4810   -0.1890    0.0000 C   0  0  2  0  0  0
    5.6720    0.3990    0.0000 C   0  0
   11.6520    3.3130    0.0000 C   0  0
   12.1880    1.6650    0.0000 C   0  0
   12.6040    3.6220    0.0000 C   0  0
   13.1390    1.9740    0.0000 C   0  0
    4.2210   -1.4490    0.0000 C   0  0
    5.1720   -2.1400    0.0000 C   0  0
    7.4320    0.1200    0.0000 C   0  0
   10.4940    2.0260    0.0000 C   0  0
   14.2980    3.2620    0.0000 C   0  0
    4.3060   -2.6400    0.0000 C   0  0
    6.0380   -2.6400    0.0000 C   0  0
   10.2860    1.0470    0.0000 C   0  0
    9.7500    2.6950    0.0000 C   0  0
    8.5910    1.4080    0.0000 C   0  0
   15.0410    2.5920    0.0000 C   0  0
   14.5060    4.2400    0.0000 C   0  0
    9.3340    0.7380    0.0000 C   0  0
    8.7990    2.3860    0.0000 C   0  0
   16.2000    3.8800    0.0000 C   0  0
   15.9920    2.9020    0.0000 C   0  0
   15.4570    4.5490    0.0000 C   0  0
    4.3060   -3.6400    0.0000 C   0  0
    6.0380   -3.6400    0.0000 C   0  0
    2.5000   -0.9880    0.0000 C   0  0
   19.7200    3.8800    0.0000 C   0  0
    5.1720   -4.1400    0.0000 C   0  0
   17.9600    3.6010    0.0000 C   0  0
   20.4630    4.5490    0.0000 C   0  0
    2.6690    0.6220    0.0000 C   0  0
   17.4600    5.1400    0.0000 C   0  0
   19.9280    2.9020    0.0000 C   0  0
   21.4140    4.2400    0.0000 C   0  0
  1 27  1  0
  2 43  1  0
  3 15  1  0
  3 16  1  0
 15  4  1  1
  4 17  1  0
  5 24  1  0
  5 31  1  0
  6 44  2  0
  7 18  1  0
  7 19  1  0
  7 25  1  0
  8 20  1  0
  8 21  1  0
  8 26  1  0
  9 11  1  0
  9 22  1  0
  9 41  1  0
 10 36  1  0
 10 44  1  0
 10 47  1  0
 11 46  2  0
 12 14  1  0
 12 42  1  0
 12 44  1  0
 13 41  2  0
 13 46  1  0
 14 47  2  0
 15 22  1  6
 15 23  1  0
 16 17  1  0
 16 24  1  6
 18 20  1  0
 19 21  1  0
 23 27  2  0
 23 28  1  0
 25 29  2  0
 25 30  1  0
 26 32  2  0
 26 33  1  0
 27 39  1  0
 28 40  2  0
 29 34  1  0
 30 35  2  0
 31 34  2  0
 31 35  1  0
 32 37  1  0
 33 38  2  0
 36 37  2  0
 36 38  1  0
 39 43  2  0
 40 43  1  0
 42 45  1  0
 42 48  1  0
 45 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01167

> <Synonyms>
Itraconazole

> <Origin>
Drug

> <PreferredName>
Itraconazole

> <Canonical_Smiles>
CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4

> <MMDid>
36151

> <Molecular_Formula>
C35H38Cl2N8O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
704.23930742

$$$$

  SciTegic01210910592D

  5  6  0  0  0  0            999 V2000
    4.1250    0.2420    0.0000 As  0  0
    3.8660   -0.7240    0.0000 As  0  0
    3.3880    1.2240    0.0000 O   0  0
    2.0000   -1.2240    0.0000 O   0  0
    5.6980   -0.9660    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01169

> <Synonyms>
Arsenic trioxide

> <Origin>
Drug

> <PreferredName>
Arsenic trioxide

> <Canonical_Smiles>
O1[As]2O[As]1O2

> <MMDid>
36152

> <Molecular_Formula>
As2O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
2

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.8279378

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    3.8210    1.2180    0.0000 N   0  0
    3.9780   -1.4230    0.0000 N   0  0
    3.7520   -3.1400    0.0000 N   0  0
    2.3770   -2.0860    0.0000 N   0  0
    2.8210    1.2180    0.0000 C   0  0
    4.5280    1.9250    0.0000 C   0  0
    2.1140    1.9250    0.0000 C   0  0
    4.5280    2.9250    0.0000 C   0  0
    2.1140    2.9250    0.0000 C   0  0
    3.8210    3.6320    0.0000 C   0  0
    2.8210    3.6320    0.0000 C   0  0
    4.2040    0.2940    0.0000 C   0  0
    3.5950   -0.4990    0.0000 C   0  0
    3.3690   -2.2160    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1 12  1  0
  2 13  1  0
  2 14  2  0
  3 14  1  0
  4 14  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01170

> <Synonyms>
Guanethidine

> <Origin>
Drug

> <PreferredName>
Guanethidine

> <Canonical_Smiles>
NC(=NCCN1CCCCCCC1)N

> <MMDid>
36153

> <Molecular_Formula>
C10H22N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.184446

$$$$

  SciTegic01210910592D

 36 40  0  0  1  0            999 V2000
    5.9810    0.5040    0.0000 O   0  0
    4.2490    0.5240    0.0000 O   0  0
    4.5670   -2.9190    0.0000 O   0  0
    2.5400    2.5440    0.0000 O   0  0
    7.7300    0.4700    0.0000 O   0  0
    7.7300   -3.5300    0.0000 O   0  0
    3.5600   -1.1910    0.0000 O   0  0
    9.4780    0.5040    0.0000 O   0  0
    9.4780   -3.5650    0.0000 O   0  0
    4.2840    3.5240    0.0000 N   0  0
    5.9700   -0.4960    0.0000 C   0  0  1  0  0  0
    5.0640   -2.0510    0.0000 C   0  0  2  0  0  0
    5.0640   -1.0100    0.0000 C   0  0
    5.9700   -2.5650    0.0000 C   0  0
    6.8640   -1.0300    0.0000 C   0  0
    6.8640   -2.0300    0.0000 C   0  0
    5.1210    1.0140    0.0000 C   0  0  2  0  0  0
    5.1330    2.0140    0.0000 C   0  0
    4.2720    2.5240    0.0000 C   0  0  1  0  0  0
    3.4010    2.0340    0.0000 C   0  0  1  0  0  0
    3.3890    1.0340    0.0000 C   0  0  2  0  0  0
    7.7300   -0.5300    0.0000 C   0  0
    4.0640   -2.0550    0.0000 C   0  0
    7.7300   -2.5300    0.0000 C   0  0
    8.5960   -1.0300    0.0000 C   0  0
    8.5960   -2.0300    0.0000 C   0  0
    2.5170    0.5440    0.0000 C   0  0
    3.5670   -2.9230    0.0000 C   0  0
    9.4900   -0.4960    0.0000 C   0  0
    9.4900   -2.5650    0.0000 C   0  0
   10.3960   -1.0100    0.0000 C   0  0
   10.3960   -2.0510    0.0000 C   0  0
   11.3270   -0.4530    0.0000 C   0  0
   11.3270   -2.6080    0.0000 C   0  0
   12.2710   -0.9880    0.0000 C   0  0
   12.2710   -2.0730    0.0000 C   0  0
 11  1  1  6
 17  1  1  6
  2 17  1  0
  2 21  1  0
 12  3  1  6
 20  4  1  1
  5 22  1  0
  6 24  1  0
  7 23  2  0
  8 29  2  0
  9 30  2  0
 19 10  1  1
 11 13  1  0
 11 15  1  0
 12 13  1  0
 12 14  1  0
 12 23  1  1
 14 16  1  0
 15 16  1  0
 15 22  2  0
 16 24  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 27  1  1
 22 25  1  0
 23 28  1  0
 24 26  1  0
 25 26  2  0
 25 29  1  0
 26 30  1  0
 29 31  1  0
 30 32  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01177

> <Synonyms>
Idarubicin

> <Origin>
Drug

> <PreferredName>
Idarubicin

> <Canonical_Smiles>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C

> <MMDid>
36154

> <Molecular_Formula>
C26H27NO9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.168584

$$$$

  SciTegic01210910592D

 46 51  0  0  1  0            999 V2000
   10.9540   -2.0700    0.0000 O   0  0
   12.3540   -0.5150    0.0000 O   0  0
    9.2090   -2.5740    0.0000 O   0  0
    7.9360   -1.4000    0.0000 O   0  0
   12.7070    1.1800    0.0000 O   0  0
    2.6730    1.9030    0.0000 O   0  0
   17.2480   -1.5360    0.0000 O   0  0
   17.9550    1.8550    0.0000 O   0  0
   18.5810   -0.0450    0.0000 O   0  0
    8.6150    2.1160    0.0000 N   0  0
    6.1620    0.9990    0.0000 N   0  0
    9.2700    0.1530    0.0000 C   0  0  2  0  0  0
    9.9670    0.9270    0.0000 C   0  0  1  0  0  0
    8.2530    0.3780    0.0000 C   0  0
    9.5890   -0.8840    0.0000 C   0  0  1  0  0  0
    7.9460    1.3730    0.0000 C   0  0  2  0  0  0
    9.6370    1.9150    0.0000 C   0  0
   11.0310    0.7180    0.0000 C   0  0
   10.6490   -1.1180    0.0000 C   0  0  2  0  0  0
   11.3750   -0.3110    0.0000 C   0  0  2  0  0  0
    6.9680    1.5810    0.0000 C   0  0
    8.3060    3.0670    0.0000 C   0  0
    6.6590    2.5320    0.0000 C   0  0
    7.3280    3.2750    0.0000 C   0  0
    8.9110   -1.6190    0.0000 C   0  0
    5.6650    2.5300    0.0000 C   0  0
    5.3580    1.5840    0.0000 C   0  0
   11.9310   -2.2810    0.0000 C   0  0
    4.9830    3.3090    0.0000 C   0  0
   13.0200    0.2300    0.0000 C   0  0
    4.3490    1.3520    0.0000 C   0  0
    3.9690    3.1010    0.0000 C   0  0
    3.6500    2.1160    0.0000 C   0  0
    8.5320   -3.3090    0.0000 C   0  0
   13.9990    0.0260    0.0000 C   0  0
   14.6650    0.7720    0.0000 C   0  0
    2.0000    2.6430    0.0000 C   0  0
   15.6440    0.5680    0.0000 C   0  0
   16.3100    1.3140    0.0000 C   0  0
   15.9570   -0.3820    0.0000 C   0  0
   16.9360   -0.5860    0.0000 C   0  0
   17.2890    1.1090    0.0000 C   0  0
   17.6020    0.1600    0.0000 C   0  0
   16.5820   -2.2820    0.0000 C   0  0
   17.6430    2.8050    0.0000 C   0  0
   19.2470    0.7010    0.0000 C   0  0
 19  1  1  6
  1 28  1  0
 20  2  1  1
  2 30  1  0
  3 25  1  0
  3 34  1  0
  4 25  2  0
  5 30  2  0
  6 33  1  0
  6 37  1  0
  7 41  1  0
  7 44  1  0
  8 42  1  0
  8 45  1  0
  9 43  1  0
  9 46  1  0
 10 16  1  0
 10 17  1  0
 10 22  1  0
 11 21  1  0
 11 27  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 13 17  1  0
 13 18  1  1
 14 16  1  0
 15 19  1  0
 15 25  1  1
 16 21  1  6
 18 20  1  0
 19 20  1  0
 21 23  2  0
 22 24  1  0
 23 24  1  0
 23 26  1  0
 26 27  2  0
 26 29  1  0
 27 31  1  0
 29 32  2  0
 30 35  1  0
 31 33  2  0
 32 33  1  0
 35 36  2  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 39 42  1  0
 40 41  2  0
 41 43  1  0
 42 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01180

> <Synonyms>
Rescinnamine

> <Origin>
Drug

> <PreferredName>
Rescinnamine

> <Canonical_Smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C=Cc6cc(OC)c(OC)c(OC)c6

> <MMDid>
36155

> <Molecular_Formula>
C35H42N2O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.289033

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
    2.0000   -4.6030    0.0000 Cl  0  0
    7.1280   -3.6030    0.0000 O   0  0
    9.6840    0.7060    0.0000 O   0  0
    6.4760    0.0540    0.0000 N   0  0
    5.5440   -2.7980    0.0000 N   0  0
    5.5440   -4.4070    0.0000 N   0  0
    9.0550    2.3670    0.0000 N   0  0
   10.6550    2.1930    0.0000 N   0  0
    5.8550   -1.8480    0.0000 C   0  0
    5.1870   -1.1030    0.0000 C   0  0
    6.8340   -1.6410    0.0000 C   0  0
    5.4980   -0.1530    0.0000 C   0  0
    7.1440   -0.6910    0.0000 C   0  0
    6.7870    1.0040    0.0000 C   0  0
    7.7660    1.2100    0.0000 C   0  0
    4.5980   -3.1030    0.0000 C   0  0
    6.1280   -3.6030    0.0000 C   0  0
    8.0760    2.1610    0.0000 C   0  0
    4.5980   -4.1030    0.0000 C   0  0
    3.7320   -2.6030    0.0000 C   0  0
    3.7320   -4.6030    0.0000 C   0  0
    9.4600    3.2750    0.0000 C   0  0
    2.8660   -3.1030    0.0000 C   0  0
    9.7920    1.7000    0.0000 C   0  0
   10.4540    3.1670    0.0000 C   0  0
    2.8660   -4.1030    0.0000 C   0  0
    9.0560    4.1900    0.0000 C   0  0
   11.0440    3.9740    0.0000 C   0  0
    9.6470    4.9970    0.0000 C   0  0
   10.6410    4.8890    0.0000 C   0  0
  1 26  1  0
  2 17  2  0
  3 24  2  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5  9  1  0
  5 16  1  0
  5 17  1  0
  6 17  1  0
  6 19  1  0
  7 18  1  0
  7 22  1  0
  7 24  1  0
  8 24  1  0
  8 25  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 23  2  0
 21 26  2  0
 22 25  2  0
 22 27  1  0
 23 26  1  0
 25 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01184

> <Synonyms>
Domperidone

> <Origin>
Drug

> <PreferredName>
Domperidone

> <Canonical_Smiles>
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1

> <MMDid>
36156

> <Molecular_Formula>
C22H24ClN5O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.16185271

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
    2.0000   -4.0000    0.0000 I   0  0
    8.0620    4.5000    0.0000 O   0  0
    8.9280    3.0000    0.0000 O   0  0
    4.5980   -1.5000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    3.7320   -3.0000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    6.3300    0.5000    0.0000 C   0  0
    6.3300    1.5000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    7.1960    3.0000    0.0000 C   0  0
    2.8660   -4.5000    0.0000 C   0  0
    4.5980   -4.5000    0.0000 C   0  0
    2.8660   -5.5000    0.0000 C   0  0
    4.5980   -5.5000    0.0000 C   0  0
    8.0620    3.5000    0.0000 C   0  0
    3.7320   -6.0000    0.0000 C   0  0
    8.9280    5.0000    0.0000 C   0  0
    8.9280    6.0000    0.0000 C   0  0
  1 15  1  0
  2 19  1  0
  2 21  1  0
  3 19  2  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7 11  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 15  2  0
 11 16  1  0
 12 14  1  0
 14 19  1  0
 15 17  1  0
 16 18  2  0
 17 20  2  0
 18 20  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01187

> <Synonyms>
Iophendylate

> <Origin>
Drug

> <PreferredName>
Iophendylate

> <Canonical_Smiles>
CCOC(=O)CCCCCCCCC(C)c1ccccc1I

> <MMDid>
36157

> <Molecular_Formula>
C19H29IO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.121223

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    3.7200   -3.4630    0.0000 Cl  0  0
    2.0000   -0.4560    0.0000 Cl  0  0
   12.9780    3.3350    0.0000 O   0  0
    6.3280   -0.9730    0.0000 O   0  0
    5.4680    0.5310    0.0000 O   0  0
    4.5960   -0.9660    0.0000 N   0  0
   11.7210    2.0800    0.0000 C   0  0
   11.7210    1.0800    0.0000 C   0  0
   10.8550    0.5800    0.0000 C   0  0
    9.9890    1.0800    0.0000 C   0  0
   12.6680    2.3840    0.0000 C   0  0
   10.8550    2.5800    0.0000 C   0  0
   12.6680    0.7750    0.0000 C   0  0
    9.9890    2.0800    0.0000 C   0  0
   13.2510    1.5800    0.0000 C   0  0
   10.8710   -0.4620    0.0000 C   0  0
   11.7210    3.0800    0.0000 C   0  0
    9.0790    0.5730    0.0000 C   0  0
    9.9730   -0.9900    0.0000 C   0  0
    9.0710   -0.4690    0.0000 C   0  0
    8.1520    1.1370    0.0000 C   0  0
    8.1360   -1.0190    0.0000 C   0  0
    7.2040    0.6090    0.0000 C   0  0
    7.1960   -0.4760    0.0000 C   0  0
    5.4640   -0.4690    0.0000 C   0  0
    4.5920   -1.9660    0.0000 C   0  0
    3.7320   -0.4630    0.0000 C   0  0
    3.7240   -2.4630    0.0000 C   0  0
    2.8640   -0.9590    0.0000 C   0  0
  1 28  1  0
  2 29  1  0
  3 11  1  0
  4 24  1  0
  4 25  1  0
  5 25  2  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  7 17  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 16  1  0
 10 14  1  0
 10 18  1  0
 11 15  1  0
 12 14  1  0
 13 15  1  0
 16 19  1  0
 18 20  2  0
 18 21  1  0
 19 20  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
 26 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01196

> <Synonyms>
Estramustine

> <Origin>
Drug

> <PreferredName>
Estramustine

> <Canonical_Smiles>
CC12CCC3C(CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)C1CCC2O

> <MMDid>
36158

> <Molecular_Formula>
C23H31Cl2NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.16809942

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    2.0000   -1.9590    0.0000 S   0  0
    4.5980   -0.4590    0.0000 O   0  0
    6.2350    1.9880    0.0000 O   0  0
    5.7000    0.3410    0.0000 O   0  0
    3.7320    1.0410    0.0000 N   0  0
    4.5410    1.6280    0.0000 C   0  0  1  0  0  0
    4.2320    2.5790    0.0000 C   0  0
    3.2320    2.5790    0.0000 C   0  0
    2.9230    1.6280    0.0000 C   0  0
    3.7320    0.0410    0.0000 C   0  0
    2.8660   -0.4590    0.0000 C   0  0  1  0  0  0
    5.4920    1.3190    0.0000 C   0  0
    2.8660   -1.4590    0.0000 C   0  0
    2.0000    0.0410    0.0000 C   0  0
  1 13  1  0
  2 10  2  0
  3 12  1  0
  4 12  2  0
  5  6  1  0
  5  9  1  0
  5 10  1  0
  6  7  1  0
  6 12  1  1
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 13  1  0
 11 14  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01197

> <Synonyms>
Captopril

> <Origin>
Drug

> <PreferredName>
Captopril

> <Canonical_Smiles>
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

> <MMDid>
36159

> <Molecular_Formula>
C9H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.077265

$$$$

  SciTegic01210910592D

 63 68  0  0  1  0            999 V2000
    6.2450   -2.3560    0.0000 O   0  0
    3.6060   -3.1530    0.0000 O   0  0
    2.7950   -1.4300    0.0000 O   0  0
    7.8340   -4.7060    0.0000 O   0  0
   10.4340   -3.0210    0.0000 O   0  0
   10.9070   -1.1150    0.0000 O   0  0
    6.5540   -1.1080    0.0000 O   0  0
    8.0540   -1.8430    0.0000 O   0  0
    7.5550    2.0860    0.0000 O   0  0
    8.8450   -2.6640    0.0000 O   0  0
    9.3040    2.0520    0.0000 O   0  0
    5.6030    1.4110    0.0000 O   0  0
    5.6370    2.7480    0.0000 N   0  0
    5.2980    0.7770    0.0000 N   0  0
    5.1280   -0.2090    0.0000 N   0  0
    5.7400    0.1320    0.0000 N   0  0
    5.8070    3.7330    0.0000 C   0  0
    6.7040    4.1750    0.0000 C   0  0
    5.1100    4.4500    0.0000 C   0  0
    6.5610    5.1640    0.0000 C   0  0
    5.5760    5.3340    0.0000 C   0  0
    6.4060    2.1080    0.0000 C   0  0
    4.6990    2.4020    0.0000 C   0  0
    6.2360    1.1220    0.0000 C   0  0
    4.5290    1.4160    0.0000 C   0  0
    5.5200   -2.6000    0.0000 C   0  0  2  0  0  0
    4.5380   -2.7930    0.0000 C   0  0  1  0  0  0
    6.1770   -3.3540    0.0000 C   0  0  1  0  0  0
    3.7080   -2.2350    0.0000 C   0  0  1  0  0  0
    7.1580   -3.1610    0.0000 C   0  0  1  0  0  0
    3.7760   -1.2380    0.0000 C   0  0  2  0  0  0
    4.9620   -3.4300    0.0000 C   0  0
    7.9880   -3.7190    0.0000 C   0  0  2  0  0  0
    2.9460   -0.6800    0.0000 C   0  0  1  0  0  0
    4.4620   -1.5780    0.0000 C   0  0
    6.6750   -4.0360    0.0000 C   0  0
    2.0000   -0.3560    0.0000 C   0  0
    8.8860   -3.2780    0.0000 C   0  0
    3.0140    0.3180    0.0000 C   0  0
    5.7740   -0.9720    0.0000 C   0  0
    7.1430   -1.9160    0.0000 C   0  0
    6.6380   -0.4690    0.0000 C   0  0
    9.7170   -3.8360    0.0000 C   0  0
   10.5020   -2.0230    0.0000 C   0  0  1  0  0  0
    3.9120    0.7580    0.0000 C   0  0
    8.4380   -0.4480    0.0000 C   0  0
    7.5440   -0.9830    0.0000 C   0  0
    6.6380    0.5720    0.0000 C   0  0
    9.3040   -0.9480    0.0000 C   0  0
    8.6120   -5.3340    0.0000 C   0  0
    8.4380    0.5520    0.0000 C   0  0
   10.1700   -0.4480    0.0000 C   0  0
    9.5130   -1.9200    0.0000 C   0  0
    7.9730   -2.4740    0.0000 C   0  0
    7.5440    1.0860    0.0000 C   0  0
   10.1700    0.5520    0.0000 C   0  0
    9.3040    1.0520    0.0000 C   0  0
    3.9800    1.7560    0.0000 C   0  0
   11.4960   -2.1270    0.0000 C   0  0
    4.9780    1.6880    0.0000 C   0  0
    4.9100    0.6900    0.0000 C   0  0
   11.0360    1.0520    0.0000 C   0  0
    4.5730    0.7730    0.0000 C   0  0
 28  1  1  1
  1 41  1  0
 27  2  1  6
 31  3  1  6
 33  4  1  6
  4 50  1  0
  5 43  1  0
 44  5  1  6
  6 44  1  0
  6 52  1  0
  7 41  2  0
  8 47  2  0
  9 55  1  0
 10 53  2  0
 11 57  1  0
 12 61  2  0
 13 17  1  0
 13 22  1  0
 13 23  1  0
 14 15  1  0
 14 24  1  0
 14 25  1  0
 15 40  1  0
 16 48  1  0
 16 61  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 22 24  1  0
 23 25  1  0
 26 27  1  0
 28 26  1  0
 26 32  1  1
 27 29  1  0
 28 30  1  0
 29 31  1  0
 29 35  1  6
 30 33  1  1
 30 36  1  0
 31 34  1  0
 33 38  1  0
 34 37  1  1
 34 39  1  0
 38 43  2  0
 39 45  2  0
 40 42  2  0
 41 54  1  0
 42 47  1  0
 42 48  1  0
 44 53  1  0
 44 59  1  1
 45 58  1  0
 46 47  1  0
 46 49  1  0
 46 51  2  0
 48 55  2  0
 49 52  2  0
 49 53  1  0
 51 55  1  0
 51 57  1  0
 52 56  1  0
 56 57  2  0
 56 62  1  0
 58 60  2  0
 60 61  1  0
 60 63  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01201

> <Synonyms>
Rifapentine

> <Origin>
Drug

> <PreferredName>
Rifapentine

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)\C(=C/NN5CCN(CC5)C6CCCC6)\C(=O)c4c3C2=O)O

> <MMDid>
36160

> <Molecular_Formula>
C47H64N4O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.452076

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    2.0000    1.4020    0.0000 O   0  0
    2.0000    3.4020    0.0000 O   0  0
    5.4800    0.3680    0.0000 O   0  0
    5.4570   -1.6320    0.0000 O   0  0
    7.1780   -2.6520    0.0000 N   0  0
    2.8660    1.9020    0.0000 C   0  0  2  0  0  0
    2.8660    2.9020    0.0000 C   0  0  1  0  0  0
    3.7320    1.4020    0.0000 C   0  0
    3.7320    3.4020    0.0000 C   0  0
    4.5980    1.9020    0.0000 C   0  0
    4.5980    2.9020    0.0000 C   0  0
    5.4920    1.3680    0.0000 C   0  0
    8.0380   -3.1620    0.0000 C   0  0
    5.4920    3.4370    0.0000 C   0  0
    6.3290   -1.1420    0.0000 C   0  0
    7.1890   -1.6520    0.0000 C   0  0
    6.3410   -0.1420    0.0000 C   0  0
    6.3980    1.8820    0.0000 C   0  0
    6.3980    2.9230    0.0000 C   0  0
    8.8980   -3.6720    0.0000 C   0  0
    7.5280   -4.0220    0.0000 C   0  0
    8.5480   -2.3020    0.0000 C   0  0
  6  1  1  6
  7  2  1  6
  3 12  1  0
  3 17  1  0
  4 15  1  0
  5 13  1  0
  5 16  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  2  0
 10 12  1  0
 11 14  1  0
 12 18  2  0
 13 20  1  0
 13 21  1  0
 13 22  1  0
 14 19  2  0
 15 16  1  0
 15 17  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01203

> <Synonyms>
Nadolol

> <Origin>
Drug

> <PreferredName>
Nadolol

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12

> <MMDid>
36161

> <Molecular_Formula>
C17H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.194009

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    5.4640    3.2500    0.0000 Cl  0  0
    4.5980   -0.2500    0.0000 O   0  0
    2.8660    2.7500    0.0000 O   0  0
    2.8660   -0.2500    0.0000 N   0  0
    3.7320    1.2500    0.0000 N   0  0
    2.8660    1.7500    0.0000 N   0  0
    2.8660   -1.2500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
  1 15  1  0
  2 13  2  0
  3  6  2  0
  4  7  1  0
  4 13  1  0
  5  6  1  0
  5 13  1  0
  5 14  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01206

> <Synonyms>
Lomustine

> <Origin>
Drug

> <PreferredName>
Lomustine

> <Canonical_Smiles>
ClCCN(N=O)C(=O)NC1CCCCC1

> <MMDid>
36162

> <Molecular_Formula>
C9H16ClN3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.09310471

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
    2.9060   -2.5940    0.0000 O   0  0
    5.5160    1.9760    0.0000 N   0  0
    4.6500    0.4760    0.0000 C   0  0  2  0  0  0
    4.6500    1.4760    0.0000 C   0  0
    3.7840    1.9760    0.0000 C   0  0  2  0  0  0
    5.6210    0.5800    0.0000 C   0  0
    2.9180    1.4760    0.0000 C   0  0
    3.7840   -0.0240    0.0000 C   0  0
    4.3600    2.7640    0.0000 C   0  0
    2.9180    0.4760    0.0000 C   0  0
    6.2260    1.3460    0.0000 C   0  0
    4.6500   -0.5240    0.0000 C   0  0
    5.3260    2.9060    0.0000 C   0  0
    6.1030    2.3150    0.0000 C   0  0
    3.8000   -1.0660    0.0000 C   0  0
    2.0080   -0.0310    0.0000 C   0  0
    2.9020   -1.5940    0.0000 C   0  0
    2.0000   -1.0730    0.0000 C   0  0
  1 17  1  0
  2  4  1  0
  3  4  1  0
  3  6  1  6
  3  8  1  0
  3 12  1  1
  4  5  1  0
  5  7  1  0
  5  9  1  6
  6 11  1  0
  7 10  1  0
  8 10  2  0
  8 15  1  0
  9 13  1  0
 10 16  1  0
 11 14  1  0
 13 14  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01209

> <Synonyms>
Dezocine

> <Origin>
Drug

> <PreferredName>
Dezocine

> <Canonical_Smiles>
C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)C2N

> <MMDid>
36163

> <Molecular_Formula>
C16H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.177964

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    8.0620   -0.5980    0.0000 S   0  0
    5.4640    0.9020    0.0000 S   0  0
   14.8960   -1.0940    0.0000 S   0  0
   10.6420    1.6150    0.0000 O   0  0
    7.1960    2.9020    0.0000 O   0  0
    8.9280    2.9020    0.0000 O   0  0
   11.8690    0.4110    0.0000 O   0  0
   12.7590   -2.9360    0.0000 O   0  0
    3.7320    3.9020    0.0000 O   0  0
    2.0000    2.9020    0.0000 O   0  0
    8.9280    0.9020    0.0000 N   0  0
   10.6420   -0.8110    0.0000 N   0  0
    3.7320    0.9020    0.0000 N   0  0
   12.0530   -2.2280    0.0000 N   0  0
    4.5980    2.4020    0.0000 N   0  0
    2.8660    1.4020    0.0000 N   0  0
   13.6410   -0.0730    0.0000 N   0  0
   15.2700    0.6490    0.0000 N   0  0
    8.9280   -0.0980    0.0000 C   0  0  1  0  0  0
    9.9360   -0.1020    0.0000 C   0  0  1  0  0  0
    9.9360    0.9060    0.0000 C   0  0
    8.0620    1.4020    0.0000 C   0  0
    7.1960    0.9020    0.0000 C   0  0
    7.1960   -0.0980    0.0000 C   0  0
    6.3300    1.4020    0.0000 C   0  0
    8.0620    2.4020    0.0000 C   0  0
   11.6090   -0.5540    0.0000 C   0  0
   12.3140   -1.2620    0.0000 C   0  0
    4.5980    1.4020    0.0000 C   0  0
   13.2810   -1.0060    0.0000 C   0  0
   14.0570   -1.6370    0.0000 C   0  0
    3.7320   -0.0980    0.0000 C   0  0
    3.7320    2.9020    0.0000 C   0  0
    2.8660    2.4020    0.0000 C   0  0
   14.6400   -0.1270    0.0000 C   0  0
   12.4980   -3.9020    0.0000 C   0  0
 19  1  1  1
  1 24  1  0
  2 25  1  0
  2 29  1  0
  3 31  1  0
  3 35  1  0
  4 21  2  0
  5 26  1  0
  6 26  2  0
  7 27  2  0
  8 14  1  0
  8 36  1  0
  9 33  2  0
 10 34  2  0
 11 19  1  0
 11 21  1  0
 11 22  1  0
 20 12  1  1
 12 27  1  0
 13 16  1  0
 13 29  1  0
 13 32  1  0
 14 28  2  0
 15 29  2  0
 15 33  1  0
 16 34  1  0
 17 30  1  0
 17 35  2  0
 18 35  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 23 25  1  0
 27 28  1  0
 28 30  1  0
 30 31  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01212

> <Synonyms>
Ceftriaxone

> <Origin>
Drug

> <PreferredName>
Ceftriaxone

> <Canonical_Smiles>
CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4

> <MMDid>
36164

> <Molecular_Formula>
C18H18N8O7S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.04606

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    7.9820    2.1770    0.0000 O   0  0
    2.0000   -2.8740    0.0000 O   0  0
    3.8080   -2.9200    0.0000 N   0  0
    9.6280    1.6390    0.0000 N   0  0
    7.3930   -0.8220    0.0000 C   0  0  2  0  0  0
    7.3930    0.1780    0.0000 C   0  0  1  0  0  0
    6.5270   -1.3220    0.0000 C   0  0  1  0  0  0
    5.6610   -0.8220    0.0000 C   0  0  1  0  0  0
    4.7510   -1.3290    0.0000 C   0  0  1  0  0  0
    8.3390    0.4830    0.0000 C   0  0  2  0  0  0
    6.5270    0.6780    0.0000 C   0  0
    5.6610    0.1780    0.0000 C   0  0
    8.3390   -1.1270    0.0000 C   0  0
    6.5430   -2.3640    0.0000 C   0  0
    8.9230   -0.3220    0.0000 C   0  0
    4.7430   -2.3710    0.0000 C   0  0  1  0  0  0
    5.6450   -2.8910    0.0000 C   0  0
    7.3930    1.1780    0.0000 C   0  0
    4.7590   -0.3290    0.0000 C   0  0
    3.8240   -0.7650    0.0000 C   0  0
    8.6500    1.4330    0.0000 C   0  0
    2.8760   -1.2930    0.0000 C   0  0
    2.8680   -2.3780    0.0000 C   0  0
    9.9390    2.5900    0.0000 C   0  0
   10.2500    3.5400    0.0000 C   0  0
   10.8900    2.2790    0.0000 C   0  0
    8.9890    2.9000    0.0000 C   0  0
  1 21  2  0
  2 23  2  0
 16  3  1  1
  3 23  1  0
  4 21  1  0
  4 24  1  0
  5  6  1  0
  5  7  1  0
  5 13  1  1
  6 10  1  0
  6 11  1  6
  6 18  1  1
  7  8  1  0
  7 14  1  6
  8  9  1  0
  8 12  1  1
  9 16  1  0
  9 19  1  1
  9 20  1  6
 10 15  1  0
 10 21  1  1
 11 12  1  0
 13 15  1  0
 14 17  1  0
 16 17  1  0
 20 22  2  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01216

> <Synonyms>
Finasteride

> <Origin>
Drug

> <PreferredName>
Finasteride

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
36165

> <Molecular_Formula>
C23H36N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.277678

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    4.7200   -0.2770    0.0000 O   0  0
    2.0000    4.4660    0.0000 O   0  0
    5.5200    4.4660    0.0000 O   0  0
    6.3950   -5.3650    0.0000 O   0  5
    4.6630   -5.3650    0.0000 O   0  0
    4.2600    3.2060    0.0000 N   0  0
    3.7600    4.7450    0.0000 N   0  0
    4.8480    2.3970    0.0000 N   0  0
    5.5290   -4.8650    0.0000 N   0  3
    3.2600    3.2060    0.0000 C   0  0
    5.5290   -0.8650    0.0000 C   0  0
    5.5290   -1.8650    0.0000 C   0  0
    5.0290    0.6740    0.0000 C   0  0
    2.9510    4.1570    0.0000 C   0  0
    4.5690    4.1570    0.0000 C   0  0
    6.3380   -0.2770    0.0000 C   0  0
    6.0290    0.6740    0.0000 C   0  0
    6.3950   -2.3650    0.0000 C   0  0
    4.6630   -2.3650    0.0000 C   0  0
    4.4410    1.4830    0.0000 C   0  0
    5.5290   -3.8650    0.0000 C   0  0
    6.3950   -3.3650    0.0000 C   0  0
    4.6630   -3.3650    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  2 14  2  0
  3 15  2  0
  4  9  1  0
  5  9  2  0
  6  8  1  0
  6 10  1  0
  6 15  1  0
  7 14  1  0
  7 15  1  0
  8 20  2  0
  9 21  1  0
 10 14  1  0
 11 12  1  0
 11 16  2  0
 12 18  2  0
 12 19  1  0
 13 17  2  0
 13 20  1  0
 16 17  1  0
 18 22  1  0
 19 23  2  0
 21 22  2  0
 21 23  1  0
M  CHG  2   4  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01219

> <Synonyms>
Dantrolene

> <Origin>
Drug

> <PreferredName>
Dantrolene

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)c2oc(C=NN3CC(=O)NC3=O)cc2

> <MMDid>
36166

> <Molecular_Formula>
C14H10N4O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.065121

$$$$

  SciTegic01210910592D

 57 62  0  0  1  0            999 V2000
    3.6230   -1.3140    0.0000 O   0  0
    3.7610    0.4120    0.0000 O   0  0
    4.0160    2.4660    0.0000 O   0  0
    6.6360   -2.3700    0.0000 O   0  0
    8.2810   -3.5960    0.0000 O   0  0
   10.2140   -3.0670    0.0000 O   0  0
    2.0000   -1.9190    0.0000 O   0  0
    7.7920   -2.0040    0.0000 O   0  0
   12.1940    0.0160    0.0000 O   0  0
   11.2900    1.5130    0.0000 O   0  0
    9.6380    2.5100    0.0000 O   0  0
    7.7460    1.3170    0.0000 N   0  0
    7.7460   -0.2920    0.0000 N   0  0
    8.7350    2.0800    0.0000 N   0  0
    4.1800   -0.5770    0.0000 C   0  0  2  0  0  0
    4.7470    0.2460    0.0000 C   0  0  1  0  0  0
    4.6090   -1.4800    0.0000 C   0  0  1  0  0  0
    4.3180    1.1490    0.0000 C   0  0  1  0  0  0
    5.5510   -1.8160    0.0000 C   0  0  1  0  0  0
    4.8860    1.9730    0.0000 C   0  0  2  0  0  0
    3.1940   -0.4110    0.0000 C   0  0
    5.7320   -2.7990    0.0000 C   0  0  2  0  0  0
    4.7050    2.9560    0.0000 C   0  0  1  0  0  0
    3.4480    1.6430    0.0000 C   0  0
    4.5880   -2.0820    0.0000 C   0  0
    4.2750    3.8590    0.0000 C   0  0
    6.6750   -3.1340    0.0000 C   0  0
    5.4660    3.6050    0.0000 C   0  0
    2.9860   -2.0850    0.0000 C   0  0
    9.1840   -3.1670    0.0000 C   0  0  1  0  0  0
    7.3230   -3.8950    0.0000 C   0  0
    9.5420   -1.5290    0.0000 C   0  0
    9.5580   -0.4870    0.0000 C   0  0
    6.4080    3.2700    0.0000 C   0  0
   10.4400   -2.0570    0.0000 C   0  0
    8.7690   -2.2180    0.0000 C   0  0
    6.7150   -1.3730    0.0000 C   0  0
   10.4240    0.0130    0.0000 C   0  0
    8.6920    0.0130    0.0000 C   0  0
    3.3350   -3.0220    0.0000 C   0  0
    8.6920    1.0130    0.0000 C   0  0
   11.3420   -1.5360    0.0000 C   0  0
    9.5840   -4.0830    0.0000 C   0  0
   11.3340   -0.4940    0.0000 C   0  0
    9.5580    1.5130    0.0000 C   0  0
   10.4240    1.0130    0.0000 C   0  0
    7.1690    3.9180    0.0000 C   0  0
    7.1620    0.5130    0.0000 C   0  0
   12.2100   -2.0320    0.0000 C   0  0
    8.1660    3.8380    0.0000 C   0  0
    7.3390    2.2690    0.0000 C   0  0
    8.8150    3.0770    0.0000 C   0  0
    6.1310    0.6040    0.0000 C   0  0
    5.7020    1.5460    0.0000 C   0  0
    6.3100    2.3850    0.0000 C   0  0
    9.0360    3.3450    0.0000 C   0  0
    4.5550    1.4610    0.0000 C   0  0
 17  1  1  1
  1 29  1  0
 16  2  1  1
 20  3  1  6
  4 22  1  0
  4 37  1  0
 30  5  1  6
  5 31  1  0
  6 30  1  0
  6 35  1  0
  7 29  2  0
  8 36  2  0
  9 44  1  0
 10 46  1  0
 11 52  2  0
 12 41  1  0
 12 48  1  0
 12 51  1  0
 13 39  1  0
 13 48  2  0
 14 45  1  0
 14 52  1  0
 15 16  1  0
 15 17  1  0
 15 21  1  6
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 24  1  6
 19 22  1  1
 19 25  1  0
 20 23  1  0
 22 27  1  1
 23 26  1  1
 23 28  1  0
 27 31  2  0
 28 34  2  0
 29 40  1  0
 30 36  1  0
 30 43  1  1
 32 33  1  0
 32 35  2  0
 32 36  1  0
 33 38  1  0
 33 39  2  0
 34 47  1  0
 35 42  1  0
 38 44  1  0
 38 46  2  0
 39 41  1  0
 41 45  2  0
 42 44  2  0
 42 49  1  0
 45 46  1  0
 47 50  2  0
 48 53  1  0
 50 52  1  0
 50 56  1  0
 51 55  2  0
 53 54  2  0
 54 55  1  0
 54 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01220

> <Synonyms>
Rifaximin

> <Origin>
Drug

> <PreferredName>
Rifaximin

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c5c(nc6cc(C)ccn56)c4c3C2=O

> <MMDid>
36167

> <Molecular_Formula>
C43H51N3O11

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.352362

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
    9.0590   -0.5870    0.0000 O   0  0
    8.4070   -2.0480    0.0000 O   0  0
    6.4740    2.6870    0.0000 O   0  0
    8.7830    1.1020    0.0000 O   0  0
   10.6090    0.2870    0.0000 O   0  0
    2.0000    3.3310    0.0000 O   0  0
    7.3400    0.1870    0.0000 C   0  0  1  0  0  0
    6.4740   -0.3130    0.0000 C   0  0  2  0  0  0
    5.6080    0.1870    0.0000 C   0  0  1  0  0  0
    8.0770   -0.4800    0.0000 C   0  0  1  0  0  0
    5.6080    1.1870    0.0000 C   0  0  2  0  0  0
    6.6830   -1.2850    0.0000 C   0  0
    7.6720   -1.3880    0.0000 C   0  0  1  0  0  0
    7.3400    1.1870    0.0000 C   0  0
    6.4740    1.6870    0.0000 C   0  0  2  0  0  0
    4.7140    1.7220    0.0000 C   0  0  1  0  0  0
    4.7140   -0.3480    0.0000 C   0  0
    8.2060    0.6870    0.0000 C   0  0
    3.8080    0.1660    0.0000 C   0  0
    3.8080    1.2080    0.0000 C   0  0
    8.8860    0.1070    0.0000 C   0  0
    9.2630   -1.5540    0.0000 C   0  0  2  0  0  0
    5.5840    2.2150    0.0000 C   0  0
    4.7390    2.8060    0.0000 C   0  0
   10.1760   -1.9610    0.0000 C   0  0
    9.8000   -0.3000    0.0000 C   0  0
    2.8640    1.7430    0.0000 C   0  0
    3.8080    3.3630    0.0000 C   0  0
    2.8640    2.8280    0.0000 C   0  0
   10.2800   -2.9560    0.0000 C   0  0
   11.1930   -3.3630    0.0000 C   0  0
 10  1  1  6
  1 22  1  0
 13  2  1  6
  2 22  1  0
 15  3  1  1
  4 21  2  0
  5 26  1  0
  6 29  2  0
  7  8  1  0
  7 10  1  0
  7 14  1  6
  7 18  1  1
  8  9  1  0
  8 12  1  1
 11  9  1  1
  9 17  1  6
 10 13  1  0
 10 21  1  1
 11 15  1  0
 11 16  1  0
 12 13  1  0
 14 15  1  0
 16 20  1  0
 16 23  1  1
 16 24  1  6
 17 19  1  0
 19 20  1  0
 20 27  2  0
 21 26  1  0
 22 25  1  1
 24 28  2  0
 25 30  1  0
 27 29  1  0
 28 29  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01222

> <Synonyms>
Budesonide

> <Origin>
Drug

> <PreferredName>
Budesonide

> <Canonical_Smiles>
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
36168

> <Molecular_Formula>
C25H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.23554

$$$$

  SciTegic01210910592D

 30 31  0  0  0  0            999 V2000
    7.9380   11.2370    0.0000 O   0  0
    7.9380    4.6200    0.0000 O   0  0
    6.2060    8.2370    0.0000 O   0  0
    6.2060    1.6200    0.0000 O   0  0
    7.9380    8.2370    0.0000 N   0  0
    7.9380    1.6200    0.0000 N   0  0
    7.0720    9.7370    0.0000 N   0  0
    7.0720    3.1200    0.0000 N   0  0
    9.7500   10.0420    0.0000 N   0  0
    9.7500    3.4250    0.0000 N   0  0
    9.7500    8.4320    0.0000 N   0  0
    9.7500    1.8150    0.0000 N   0  0
    3.1350    5.8680    0.0000 N   0  0
    0.5370    5.3680    0.0000 N   0  0
    8.8040    8.7370    0.0000 C   0  0
    8.8040    2.1200    0.0000 C   0  0
    8.8040    9.7370    0.0000 C   0  0
    8.8040    3.1200    0.0000 C   0  0
    7.9380   10.2370    0.0000 C   0  0
    7.9380    3.6200    0.0000 C   0  0
    7.0720    8.7370    0.0000 C   0  0
    7.0720    2.1200    0.0000 C   0  0
    7.9380    7.2370    0.0000 C   0  0
    7.9380    0.6200    0.0000 C   0  0
    6.2060   10.2370    0.0000 C   0  0
    6.2060    3.6200    0.0000 C   0  0
   10.3340    9.2370    0.0000 C   0  0
   10.3340    2.6200    0.0000 C   0  0
    2.2690    5.3680    0.0000 C   0  0
    1.4030    5.8680    0.0000 C   0  0
  1 19  2  0
  2 20  2  0
  3 21  2  0
  4 22  2  0
  5 15  1  0
  5 21  1  0
  5 23  1  0
  6 16  1  0
  6 22  1  0
  6 24  1  0
  7 19  1  0
  7 21  1  0
  7 25  1  0
  8 20  1  0
  8 22  1  0
  8 26  1  0
  9 17  1  0
  9 27  1  0
 10 18  1  0
 10 28  1  0
 11 15  1  0
 11 27  2  0
 12 16  1  0
 12 28  2  0
 13 29  1  0
 14 30  1  0
 15 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01223

> <Synonyms>
Aminophylline

> <Origin>
Drug

> <PreferredName>
Aminophylline

> <Canonical_Smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN

> <MMDid>
36169

> <Molecular_Formula>
C16H24N10O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
10

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1982

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    7.1450   -0.8660    0.0000 O   0  0
    8.6450    0.0000    0.0000 O   0  0
    2.9400   -0.3010    0.0000 N   0  0
    5.6450    0.0000    0.0000 C   0  0
    4.6450    0.0000    0.0000 C   0  0
    6.6450    0.0000    0.0000 C   0  0  2  0  0  0
    3.7060    0.3420    0.0000 C   0  0  2  0  0  0
    5.6450    1.0000    0.0000 C   0  0
    5.6450   -1.0000    0.0000 C   0  0
    7.1450    0.8660    0.0000 C   0  0
    3.5320    1.3270    0.0000 C   0  0
    4.7790    1.5000    0.0000 C   0  0
    6.5120   -1.5000    0.0000 C   0  0
    6.5120    1.5000    0.0000 C   0  0
    4.7790   -1.5000    0.0000 C   0  0
    8.1450    0.8660    0.0000 C   0  0
    2.0000    0.0410    0.0000 C   0  0
    3.1130   -1.2860    0.0000 C   0  0
    4.7790    2.5000    0.0000 C   0  0
    6.5120   -2.5000    0.0000 C   0  0
    6.5120    2.5000    0.0000 C   0  0
    4.7790   -2.5000    0.0000 C   0  0
    8.1450   -0.8660    0.0000 C   0  0
    5.6450    3.0000    0.0000 C   0  0
    5.6450   -3.0000    0.0000 C   0  0
    8.6450   -1.7320    0.0000 C   0  0
  6  1  1  6
  1 23  1  0
  2 23  2  0
  3  7  1  0
  3 17  1  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  4  8  1  0
  4  9  1  0
  5  7  1  0
  6 10  1  0
  7 11  1  1
  8 12  2  0
  8 14  1  0
  9 13  2  0
  9 15  1  0
 10 16  1  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  2  0
 19 24  2  0
 20 25  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01227

> <Synonyms>
Levomethadyl Acetate

> <Origin>
Drug

> <PreferredName>
Levomethadyl Acetate

> <Canonical_Smiles>
CC[C@H](OC(=O)C)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2

> <MMDid>
36170

> <Molecular_Formula>
C23H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.235479

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    8.9280   -1.0000    0.0000 O   0  0
    8.0620    3.5000    0.0000 O   0  0
    3.7320   -2.0000    0.0000 N   0  0
    7.1960   -1.0000    0.0000 N   0  0
    3.7320   -1.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    2.8660   -0.5000    0.0000 C   0  0
    2.0000   -2.0000    0.0000 C   0  0
    2.0000   -1.0000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    6.3300   -2.5000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    7.1960   -2.0000    0.0000 C   0  0
    6.3300   -3.5000    0.0000 C   0  0
    8.0620   -2.5000    0.0000 C   0  0
    7.1960   -4.0000    0.0000 C   0  0
    8.0620   -3.5000    0.0000 C   0  0
    8.0620   -0.5000    0.0000 C   0  0
    8.0620    0.5000    0.0000 C   0  0
    7.1960    1.0000    0.0000 C   0  0
    8.9280    1.0000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
    8.9280    2.0000    0.0000 C   0  0
    8.0620    2.5000    0.0000 C   0  0
    8.9280    4.0000    0.0000 C   0  0
  1 19  2  0
  2 25  1  0
  2 26  1  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
  4 14  1  0
  4 19  1  0
  5  8  1  0
  6  9  1  0
  7 11  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01228

> <Synonyms>
Encainide

> <Origin>
Drug

> <PreferredName>
Encainide

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)Nc2ccccc2C(C)CN3CCCCC3

> <MMDid>
36171

> <Molecular_Formula>
C22H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.215078

$$$$

  SciTegic01210910592D

 62 68  0  0  1  0            999 V2000
    5.1480   -4.1790    0.0000 O   0  0
    6.3050   -2.9170    0.0000 O   0  0
    6.8060   -2.0020    0.0000 O   0  0
    7.0190   -1.2140    0.0000 O   0  0
    2.4960   -1.5230    0.0000 O   0  0
    3.5450    1.2600    0.0000 O   0  0
    2.8690   -0.3710    0.0000 O   0  0
    7.5880    2.0410    0.0000 O   0  0
    7.4610   -4.3990    0.0000 O   0  0
    8.2250   -1.0080    0.0000 O   0  0
    4.7690    2.4850    0.0000 O   0  0
    8.8120    0.8160    0.0000 O   0  0
    9.0020    3.4550    0.0000 O   0  0
   12.1580    1.7130    0.0000 O   0  0
   10.4850    1.2650    0.0000 N   0  0
    5.1760   -1.6770    0.0000 C   0  0  2  0  0  0
    5.3270   -2.7080    0.0000 C   0  0  2  0  0  0
    4.2520   -1.2950    0.0000 C   0  0  1  0  0  0
    4.5060   -3.3480    0.0000 C   0  0  1  0  0  0
    6.0990   -1.2950    0.0000 C   0  0  1  0  0  0
    6.4820   -0.3710    0.0000 C   0  0  2  0  0  0
    3.4160   -1.9160    0.0000 C   0  0  2  0  0  0
    3.5440   -2.9500    0.0000 C   0  0
    6.0990    0.5530    0.0000 C   0  0
    5.9770   -3.5340    0.0000 C   0  0
    3.8690   -0.3710    0.0000 C   0  0
    7.1550    0.3710    0.0000 C   0  0
    5.1760    0.9360    0.0000 C   0  0
    3.3280   -0.9120    0.0000 C   0  0
    4.2520    0.5530    0.0000 C   0  0  1  0  0  0
    6.8800    1.3340    0.0000 C   0  0  1  0  0  0
    5.9170    1.6090    0.0000 C   0  0
    7.2100    0.8510    0.0000 C   0  0
    6.3970    1.6640    0.0000 C   0  0
    5.6900    2.5830    0.0000 C   0  0
    6.6130   -3.8680    0.0000 C   0  0
    7.8030   -1.9150    0.0000 C   0  0
    5.9440   -4.6110    0.0000 C   0  0
    3.8030    2.2260    0.0000 C   0  0
    8.5530    1.7820    0.0000 C   0  0
    8.6220   -2.4880    0.0000 C   0  0
    9.2600    2.4890    0.0000 C   0  0  1  0  0  0
    3.0960    2.9330    0.0000 C   0  0
    9.5280   -2.0660    0.0000 C   0  0
    8.5350   -3.4840    0.0000 C   0  0
   10.2260    2.2310    0.0000 C   0  0  2  0  0  0
   10.3470   -2.6390    0.0000 C   0  0
    9.3540   -4.0580    0.0000 C   0  0
   10.2600   -3.6350    0.0000 C   0  0
   10.9340    2.9380    0.0000 C   0  0
   10.6750    3.9040    0.0000 C   0  0
   11.9000    2.6790    0.0000 C   0  0
   11.4510    1.0060    0.0000 C   0  0
   11.3820    4.6110    0.0000 C   0  0
   12.6070    3.3860    0.0000 C   0  0
   11.7100    0.0400    0.0000 C   0  0
   12.3480    4.3520    0.0000 C   0  0
   12.6760   -0.2190    0.0000 C   0  0
   11.0030   -0.6670    0.0000 C   0  0
   12.9350   -1.1850    0.0000 C   0  0
   11.2620   -1.6330    0.0000 C   0  0
   12.2280   -1.8920    0.0000 C   0  0
 19  1  1  6
  1 25  1  0
 17  2  1  1
  2 36  1  0
 20  3  1  1
  3 37  1  0
 21  4  1  6
 22  5  1  6
 30  6  1  6
  6 39  1  0
  7 26  2  0
 31  8  1  1
  8 40  1  0
  9 36  2  0
 10 37  2  0
 11 39  2  0
 12 40  2  0
 42 13  1  6
 14 53  2  0
 46 15  1  6
 15 53  1  0
 16 17  1  0
 16 18  1  0
 16 20  1  6
 17 19  1  0
 17 25  1  6
 18 22  1  0
 18 26  1  1
 18 29  1  6
 19 23  1  0
 20 21  1  0
 21 24  1  0
 21 27  1  1
 22 23  1  0
 24 28  1  0
 24 33  1  0
 24 34  1  0
 26 30  1  0
 27 31  1  0
 28 30  1  0
 28 32  2  0
 31 32  1  0
 32 35  1  0
 36 38  1  0
 37 41  1  0
 39 43  1  0
 40 42  1  0
 41 44  2  0
 41 45  1  0
 42 46  1  0
 44 47  1  0
 45 48  2  0
 46 50  1  0
 47 49  2  0
 48 49  1  0
 50 51  2  0
 50 52  1  0
 51 54  1  0
 52 55  2  0
 53 56  1  0
 54 57  2  0
 55 57  1  0
 56 58  2  0
 56 59  1  0
 58 60  1  0
 59 61  2  0
 60 62  2  0
 61 62  1  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB01229
DB05261
DB05927

> <Synonyms>
Paclitaxel
ABI-007
oral paclitaxel

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Paclitaxel

> <Canonical_Smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <MMDid>
36172

> <Molecular_Formula>
C47H51NO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.330959

$$$$

  SciTegic01210910592D

 49 53  0  0  1  0            999 V2000
    5.4640   -2.6270    0.0000 O   0  0
    7.1960    0.3730    0.0000 O   0  0
    7.1960    1.3730    0.0000 O   0  0
    6.3300    4.8730    0.0000 O   0  0
    8.0620    1.8730    0.0000 O   0  0
    7.1960   -1.6270    0.0000 N   0  0
    6.3300   -4.1270    0.0000 N   0  0
    5.4640    1.3730    0.0000 N   0  0
    7.1960    3.3730    0.0000 N   0  0
    4.5980    4.8730    0.0000 N   0  0
    9.7940    2.8730    0.0000 N   0  0
    8.9280   -2.6270    0.0000 C   0  0
    8.9280   -1.6270    0.0000 C   0  0
    8.0620   -3.1270    0.0000 C   0  0
    8.0620   -1.1270    0.0000 C   0  0
    9.8220   -3.1620    0.0000 C   0  0
    9.8220   -1.0920    0.0000 C   0  0
    7.1960   -2.6270    0.0000 C   0  0  1  0  0  0
   10.7280   -2.6480    0.0000 C   0  0
   10.7280   -1.6060    0.0000 C   0  0
    6.3300   -1.1270    0.0000 C   0  0
    6.3300   -3.1270    0.0000 C   0  0
    6.3300   -0.1270    0.0000 C   0  0  2  0  0  0
    5.4640    0.3730    0.0000 C   0  0  2  0  0  0
    5.4640   -4.6270    0.0000 C   0  0
    4.5980   -0.1270    0.0000 C   0  0
    4.9640   -3.7610    0.0000 C   0  0
    5.9640   -5.4930    0.0000 C   0  0
    4.5980   -5.1270    0.0000 C   0  0
    3.7320    0.3730    0.0000 C   0  0
    6.3300    1.8730    0.0000 C   0  0
    6.3300    2.8730    0.0000 C   0  0  2  0  0  0
    2.8660   -0.1270    0.0000 C   0  0
    3.7320    1.3730    0.0000 C   0  0
    5.4640    3.3730    0.0000 C   0  0
    2.0000    0.3730    0.0000 C   0  0
    2.8660    1.8730    0.0000 C   0  0
    2.0000    1.3730    0.0000 C   0  0
    5.4640    4.3730    0.0000 C   0  0
    8.0620    2.8730    0.0000 C   0  0
    8.9280    3.3730    0.0000 C   0  0
    8.9280    4.3730    0.0000 C   0  0
   10.6600    3.3730    0.0000 C   0  0
    9.7940    4.8730    0.0000 C   0  0
   10.6600    4.3730    0.0000 C   0  0
   11.5540    2.8380    0.0000 C   0  0
   11.5540    4.9080    0.0000 C   0  0
   12.4600    3.3520    0.0000 C   0  0
   12.4600    4.3940    0.0000 C   0  0
  1 22  2  0
 23  2  1  6
  3 31  2  0
  4 39  2  0
  5 40  2  0
  6 15  1  0
  6 18  1  0
  6 21  1  0
  7 22  1  0
  7 25  1  0
  8 24  1  0
  8 31  1  0
  9 32  1  0
  9 40  1  0
 10 39  1  0
 11 41  2  0
 11 43  1  0
 12 13  1  0
 12 14  1  0
 12 16  1  0
 13 15  1  0
 13 17  1  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 18 22  1  1
 19 20  1  0
 21 23  1  0
 23 24  1  0
 24 26  1  6
 25 27  1  0
 25 28  1  0
 25 29  1  0
 26 30  1  0
 30 33  2  0
 30 34  1  0
 31 32  1  0
 32 35  1  6
 33 36  1  0
 34 37  2  0
 35 39  1  0
 36 38  2  0
 37 38  1  0
 40 41  1  0
 41 42  1  0
 42 44  2  0
 43 45  2  0
 43 46  1  0
 44 45  1  0
 45 47  1  0
 46 48  2  0
 47 49  2  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01232

> <Synonyms>
Saquinavir

> <Origin>
Drug

> <PreferredName>
Saquinavir

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4

> <MMDid>
36173

> <Molecular_Formula>
C38H50N6O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.384269

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    4.5980   -3.7500    0.0000 Br  0  0
    3.7320    0.7500    0.0000 O   0  0
    2.8660    3.2500    0.0000 N   0  0
    4.5980    0.2500    0.0000 C   0  0
    4.5980   -0.7500    0.0000 C   0  0
    5.4640    0.7500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    2.8660    2.2500    0.0000 C   0  0
    5.4640   -1.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    2.0000    3.7500    0.0000 C   0  0
    3.7320    3.7500    0.0000 C   0  0
    5.4640   -2.2500    0.0000 C   0  0
    3.7320   -2.2500    0.0000 C   0  0
    6.3300    2.2500    0.0000 C   0  0
    7.1960    0.7500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    7.1960    1.7500    0.0000 C   0  0
  1 19  1  0
  2  4  1  0
  2  7  1  0
  3  8  1  0
  3 13  1  0
  3 14  1  0
  4  5  1  0
  4  6  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7  8  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01237

> <Synonyms>
Bromodiphenhydramine

> <Origin>
Drug

> <PreferredName>
Bromodiphenhydramine

> <Canonical_Smiles>
CN(C)CCOC(c1ccccc1)c2ccc(Br)cc2

> <MMDid>
36174

> <Molecular_Formula>
C17H20BrNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.0728266

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    8.1960   -0.9580    0.0000 Cl  0  0
    4.6660   -2.9830    0.0000 S   0  0
    2.9340    2.0170    0.0000 N   0  0
    4.6660   -0.9830    0.0000 C   0  0
    3.8000    0.5170    0.0000 C   0  0
    5.5320   -1.4830    0.0000 C   0  0
    3.8000   -1.4830    0.0000 C   0  0
    4.6660    0.0170    0.0000 C   0  0
    3.8000    1.5170    0.0000 C   0  0
    5.5320   -2.4830    0.0000 C   0  0
    3.8000   -2.4830    0.0000 C   0  0
    6.4260   -0.9480    0.0000 C   0  0
    2.9060   -0.9480    0.0000 C   0  0
    6.4260   -3.0170    0.0000 C   0  0
    2.9060   -3.0170    0.0000 C   0  0
    7.3320   -1.4620    0.0000 C   0  0
    2.0000   -1.4620    0.0000 C   0  0
    2.9340    3.0170    0.0000 C   0  0
    2.0680    1.5170    0.0000 C   0  0
    7.3320   -2.5040    0.0000 C   0  0
    2.0000   -2.5040    0.0000 C   0  0
  1 16  1  0
  2 10  1  0
  2 11  1  0
  3  9  1  0
  3 18  1  0
  3 19  1  0
  4  6  1  0
  4  7  1  0
  4  8  2  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  6 12  1  0
  7 11  2  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  2  0
 14 20  2  0
 15 21  2  0
 16 20  1  0
 17 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01239

> <Synonyms>
Chlorprothixene

> <Origin>
Drug

> <PreferredName>
Chlorprothixene

> <Canonical_Smiles>
CN(C)CCC=C1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
36175

> <Molecular_Formula>
C18H18ClNS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.08484771

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    9.0460   -2.2280    0.0000 O   0  0
    5.5610   -1.4230    0.0000 O   0  0
    6.2220    2.2390    0.0000 O   0  0
   14.1300   -4.0210    0.0000 O   0  0
   14.1300   -2.2890    0.0000 O   0  0
    8.1000   -0.9230    0.0000 C   0  0  1  0  0  0
    8.1000   -1.9230    0.0000 C   0  0  2  0  0  0
    7.1490   -0.6140    0.0000 C   0  0  2  0  0  0
    6.5610   -1.4230    0.0000 C   0  0  1  0  0  0
    7.1490   -2.2320    0.0000 C   0  0
    9.0460   -0.6190    0.0000 C   0  0
    9.6300   -1.4230    0.0000 C   0  0
    6.8400    0.3370    0.0000 C   0  0
   10.6300   -1.4230    0.0000 C   0  0
    5.8620    0.5450    0.0000 C   0  0
    5.5520    1.4960    0.0000 C   0  0  2  0  0  0
   11.1300   -2.2890    0.0000 C   0  0
    4.5740    1.7040    0.0000 C   0  0
   12.1300   -2.2890    0.0000 C   0  0
    4.2650    2.6550    0.0000 C   0  0
   12.6300   -3.1560    0.0000 C   0  0
    3.2870    2.8620    0.0000 C   0  0
    2.9780    3.8140    0.0000 C   0  0
   13.6300   -3.1560    0.0000 C   0  0
    2.0000    4.0210    0.0000 C   0  0
  7  1  1  1
  1 12  1  0
  9  2  1  1
 16  3  1  6
  4 24  1  0
  5 24  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7 10  1  0
  8  9  1  0
  8 13  1  6
  9 10  1  0
 11 12  1  0
 12 14  2  0
 13 15  2  0
 14 17  1  0
 15 16  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01240

> <Synonyms>
Epoprostenol

> <Origin>
Drug

> <PreferredName>
Epoprostenol

> <Canonical_Smiles>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2OC(=CCCCC(=O)O)C[C@H]12

> <MMDid>
36176

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 62 63  0  0  1  0            999 V2000
    8.5990    2.8450    0.0000 I   0  0
    4.2690   -1.6550    0.0000 I   0  0
   10.3310   -0.1550    0.0000 I   0  0
    7.7330   -1.6550    0.0000 I   0  0
   12.0630    2.8450    0.0000 I   0  0
    6.0010   -4.6550    0.0000 I   0  0
    6.0010    1.3450    0.0000 O   0  0
    7.7330   -0.6550    0.0000 O   0  0
    4.2690   -0.6550    0.0000 O   0  0
   12.0630   -0.1550    0.0000 O   0  0
    8.5990   -3.1550    0.0000 O   0  0
    9.4650    4.3450    0.0000 O   0  0
    3.4030   -3.1550    0.0000 O   0  0
   14.6610    2.3450    0.0000 O   0  0
    7.7330   -6.6550    0.0000 O   0  0
   12.9290    5.3450    0.0000 O   0  0
    4.2690   -6.6550    0.0000 O   0  0
   16.3930    1.3450    0.0000 O   0  0
    9.4650   -7.6550    0.0000 O   0  0
   12.9290    7.3450    0.0000 O   0  0
    2.5370   -7.6550    0.0000 O   0  0
    8.5990    0.8450    0.0000 N   0  0
    6.0010   -0.6550    0.0000 N   0  0
   12.9290    1.3450    0.0000 N   0  0
    7.7330   -4.6550    0.0000 N   0  0
   11.1970    4.3450    0.0000 N   0  0
    4.2690   -4.6550    0.0000 N   0  0
    6.8670    0.8450    0.0000 C   0  0
    7.7330    1.3450    0.0000 C   0  0
    6.8670   -0.1550    0.0000 C   0  0
    9.4650    1.3450    0.0000 C   0  0
    6.0010   -1.6550    0.0000 C   0  0
    8.5990   -0.1550    0.0000 C   0  0
    5.1350   -0.1550    0.0000 C   0  0
    9.4650    2.3450    0.0000 C   0  0
    5.1350   -2.1550    0.0000 C   0  0
   10.3310    0.8450    0.0000 C   0  0
    6.8670   -2.1550    0.0000 C   0  0
   10.3310    2.8450    0.0000 C   0  0
    5.1350   -3.1550    0.0000 C   0  0
   11.1970    1.3450    0.0000 C   0  0
    6.8670   -3.1550    0.0000 C   0  0
   11.1970    2.3450    0.0000 C   0  0
    6.0010   -3.6550    0.0000 C   0  0
    9.4650   -0.6550    0.0000 C   0  0
    5.1350    0.8450    0.0000 C   0  0
   12.0630    0.8450    0.0000 C   0  0
    7.7330   -3.6550    0.0000 C   0  0
   10.3310    3.8450    0.0000 C   0  0
    4.2690   -3.6550    0.0000 C   0  0
   13.7950    0.8450    0.0000 C   0  0
    8.5990   -5.1550    0.0000 C   0  0
   11.1970    5.3450    0.0000 C   0  0
    3.4030   -5.1550    0.0000 C   0  0
   14.6610    1.3450    0.0000 C   0  0
    8.5990   -6.1550    0.0000 C   0  0
   12.0630    5.8450    0.0000 C   0  0
    3.4030   -6.1550    0.0000 C   0  0
   15.5270    0.8450    0.0000 C   0  0
    9.4650   -6.6550    0.0000 C   0  0
   12.0630    6.8450    0.0000 C   0  0
    2.5370   -6.6550    0.0000 C   0  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 43  1  0
  6 44  1  0
  7 28  1  0
  8 33  2  0
  9 34  2  0
 10 47  2  0
 11 48  2  0
 12 49  2  0
 13 50  2  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 29  1  0
 22 31  1  0
 22 33  1  0
 23 30  1  0
 23 32  1  0
 23 34  1  0
 24 47  1  0
 24 51  1  0
 25 48  1  0
 25 52  1  0
 26 49  1  0
 26 53  1  0
 27 50  1  0
 27 54  1  0
 28 29  1  0
 28 30  1  0
 31 35  2  0
 31 37  1  0
 32 36  2  0
 32 38  1  0
 33 45  1  0
 34 46  1  0
 35 39  1  0
 36 40  1  0
 37 41  2  0
 38 42  2  0
 39 43  2  0
 39 49  1  0
 40 44  2  0
 40 50  1  0
 41 43  1  0
 41 47  1  0
 42 44  1  0
 42 48  1  0
 51 55  1  0
 52 56  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01249

> <Synonyms>
Iodixanol

> <Origin>
Drug

> <PreferredName>
Iodixanol

> <Canonical_Smiles>
CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I

> <MMDid>
36177

> <Molecular_Formula>
C35H44I6N6O15

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1549.713277

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    2.5370    1.4400    0.0000 O   0  0
    5.1350    2.9400    0.0000 O   0  0
    9.4650   -3.5600    0.0000 O   0  0
    3.4030    2.9400    0.0000 O   0  0
   10.3310   -2.0600    0.0000 O   0  0
    9.4650   -0.5600    0.0000 O   0  0
    6.0010   -0.5600    0.0000 N   0  0
    6.0010   -1.5600    0.0000 N   0  0
    5.1350   -0.0600    0.0000 C   0  0
    4.2690    1.4400    0.0000 C   0  0
    5.1350    0.9400    0.0000 C   0  0
    4.2690   -0.5600    0.0000 C   0  0
    3.4030    0.9400    0.0000 C   0  0
    6.8670   -2.0600    0.0000 C   0  0
    3.4030   -0.0600    0.0000 C   0  0
    7.7330   -1.5600    0.0000 C   0  0
    8.5990   -2.0600    0.0000 C   0  0
    6.8670   -3.0600    0.0000 C   0  0
    8.5990   -3.0600    0.0000 C   0  0
    7.7330   -3.5600    0.0000 C   0  0
    4.2690    2.4400    0.0000 C   0  0
    9.4650   -1.5600    0.0000 C   0  0
  1 13  1  0
  2 21  1  0
  3 19  2  0
  4 21  2  0
  5 22  1  0
  6 22  2  0
  7  8  1  0
  7  9  1  0
  8 14  2  0
  9 11  2  0
  9 12  1  0
 10 11  1  0
 10 13  2  0
 10 21  1  0
 12 15  2  0
 13 15  1  0
 14 16  1  0
 14 18  1  0
 16 17  2  0
 17 19  1  0
 17 22  1  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01250

> <Synonyms>
Olsalazine

> <Origin>
Drug

> <PreferredName>
Olsalazine

> <Canonical_Smiles>
OC(=O)C1=C\C(=N/Nc2ccc(O)c(c2)C(=O)O)\C=CC1=O

> <MMDid>
36178

> <Molecular_Formula>
C14H10N2O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.053888

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    4.5980    0.4330    0.0000 S   0  0
    8.0620   -4.5670    0.0000 O   0  0
    9.7940   -1.5670    0.0000 O   0  0
    4.5980    2.4330    0.0000 O   0  0
   13.3240   -2.5430    0.0000 O   0  0
    4.0980   -0.4330    0.0000 O   0  0
    5.0980    1.2990    0.0000 O   0  0
    2.8660    2.4330    0.0000 N   0  0
    8.9280   -3.0670    0.0000 N   0  0
    3.7320    0.9330    0.0000 N   0  0
    2.8660    3.4330    0.0000 C   0  0
    2.0000    3.9330    0.0000 C   0  0
    3.7320    3.9330    0.0000 C   0  0
    2.0000    4.9330    0.0000 C   0  0
    3.7320    4.9330    0.0000 C   0  0
    2.8660    5.4330    0.0000 C   0  0
    9.7940   -4.5670    0.0000 C   0  0
   10.6600   -4.0670    0.0000 C   0  0
    8.9280   -4.0670    0.0000 C   0  0
   10.6600   -3.0670    0.0000 C   0  0
    9.2940   -5.4330    0.0000 C   0  0
   10.2940   -5.4330    0.0000 C   0  0
    8.0620   -2.5670    0.0000 C   0  0
    9.7940   -2.5670    0.0000 C   0  0
    3.7320    1.9330    0.0000 C   0  0
   11.5540   -4.6020    0.0000 C   0  0
    8.0620   -1.5670    0.0000 C   0  0
   11.5540   -2.5320    0.0000 C   0  0
    7.1960   -1.0670    0.0000 C   0  0
   12.4600   -4.0880    0.0000 C   0  0
   12.4600   -3.0460    0.0000 C   0  0
    5.4640   -0.0670    0.0000 C   0  0
    6.3300   -1.5670    0.0000 C   0  0
    7.1960   -0.0670    0.0000 C   0  0
    5.4640   -1.0670    0.0000 C   0  0
    6.3300    0.4330    0.0000 C   0  0
   14.1920   -3.0400    0.0000 C   0  0
  1  6  2  0
  1  7  2  0
  1 10  1  0
  1 32  1  0
  2 19  2  0
  3 24  2  0
  4 25  2  0
  5 31  1  0
  5 37  1  0
  8 11  1  0
  8 25  1  0
  9 19  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 17 21  1  0
 17 22  1  0
 18 20  2  0
 18 26  1  0
 20 24  1  0
 20 28  1  0
 23 27  1  0
 26 30  2  0
 27 29  1  0
 28 31  2  0
 29 33  2  0
 29 34  1  0
 30 31  1  0
 32 35  2  0
 32 36  1  0
 33 35  1  0
 34 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01251

> <Synonyms>
Gliquidone

> <Origin>
Drug

> <PreferredName>
Gliquidone

> <Canonical_Smiles>
COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C

> <MMDid>
36179

> <Molecular_Formula>
C27H33N3O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.209008

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    6.7620    1.4640    0.0000 O   0  0
    7.7620    1.4640    0.0000 O   0  0
    9.2620    0.5980    0.0000 O   0  0
    5.2620    0.5980    0.0000 N   0  0
    3.7320    1.0980    0.0000 C   0  0
    3.7320    0.0980    0.0000 C   0  0
    4.6780    1.4020    0.0000 C   0  0
    4.6780   -0.2070    0.0000 C   0  0
    2.8660    1.5980    0.0000 C   0  0
    2.8660   -0.4020    0.0000 C   0  0
    2.0000    1.0980    0.0000 C   0  0
    2.0000    0.0980    0.0000 C   0  0
    6.2620    0.5980    0.0000 C   0  0
    6.7620   -0.2680    0.0000 C   0  0
    7.7620   -0.2680    0.0000 C   0  0
    8.2620   -1.1340    0.0000 C   0  0
    8.2620    0.5980    0.0000 C   0  0
    9.2620   -1.1340    0.0000 C   0  0
    9.7620   -0.2680    0.0000 C   0  0
    9.7620   -2.0010    0.0000 C   0  0
   10.7620   -0.2680    0.0000 C   0  0
   10.7620   -2.0010    0.0000 C   0  0
   11.2620   -1.1340    0.0000 C   0  0
  1 13  2  0
  2 17  1  0
  3 17  2  0
  4  7  1  0
  4  8  1  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01252

> <Synonyms>
Mitiglinide

> <Origin>
Drug

> <PreferredName>
Mitiglinide

> <Canonical_Smiles>
OC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc3ccccc3

> <MMDid>
36180

> <Molecular_Formula>
C19H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.183444

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    2.6770   -6.5970    0.0000 Cl  0  0
    3.6180   -2.0960    0.0000 S   0  0
    5.4070    6.9920    0.0000 O   0  0
    4.8910   -3.7520    0.0000 O   0  0
    4.5410    4.4920    0.0000 N   0  0
    4.5410    2.4920    0.0000 N   0  0
    5.4070    0.9920    0.0000 N   0  0
    4.5410   -0.5080    0.0000 N   0  0
    2.8090   -0.5080    0.0000 N   0  0
    2.0000   -2.0960    0.0000 N   0  0
    3.4900   -4.7700    0.0000 N   0  0
    3.6750    3.9920    0.0000 C   0  0
    5.4070    3.9920    0.0000 C   0  0
    3.6750    2.9920    0.0000 C   0  0
    5.4070    2.9920    0.0000 C   0  0
    4.5410    5.4920    0.0000 C   0  0
    4.5410    1.4920    0.0000 C   0  0
    5.4070    5.9920    0.0000 C   0  0
    3.6750    0.9920    0.0000 C   0  0
    3.6750   -0.0080    0.0000 C   0  0
    5.4070   -0.0080    0.0000 C   0  0
    6.2730   -0.5080    0.0000 C   0  0
    2.8090   -1.5080    0.0000 C   0  0
    3.3090   -3.0470    0.0000 C   0  0
    4.0780   -5.5790    0.0000 C   0  0
    2.3090   -3.0470    0.0000 C   0  0
    5.0720   -5.4740    0.0000 C   0  0
    3.8970   -3.8560    0.0000 C   0  0
    3.6710   -6.4920    0.0000 C   0  0
    5.6600   -6.2830    0.0000 C   0  0
    5.4790   -4.5610    0.0000 C   0  0
    4.2590   -7.3020    0.0000 C   0  0
    5.2530   -7.1970    0.0000 C   0  0
  1 29  1  0
  2 23  1  0
  2 24  1  0
  3 18  1  0
  4 28  2  0
  5 12  1  0
  5 13  1  0
  5 16  1  0
  6 14  1  0
  6 15  1  0
  6 17  1  0
  7 17  2  0
  7 21  1  0
  8 20  1  0
  8 21  2  0
  9 20  1  0
  9 23  1  0
 10 23  2  0
 10 26  1  0
 11 25  1  0
 11 28  1  0
 12 14  1  0
 13 15  1  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
 21 22  1  0
 24 26  2  0
 24 28  1  0
 25 27  2  0
 25 29  1  0
 27 30  1  0
 27 31  1  0
 29 32  2  0
 30 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01254

> <Synonyms>
Dasatinib

> <Origin>
Drug

> <PreferredName>
Dasatinib

> <Canonical_Smiles>
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4

> <MMDid>
36181

> <Molecular_Formula>
C22H26ClN7O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.15572171

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   -0.8610   -0.5950    0.0000 C   0  0
   -1.5750   -1.0080    0.0000 C   0  0
   -2.2900   -0.5960    0.0000 C   0  0
   -2.2910    0.2280    0.0000 C   0  0
   -1.5770    0.6420    0.0000 C   0  0
   -0.8620    0.2300    0.0000 C   0  0
   -0.1480    0.6440    0.0000 C   0  0
    0.5670    0.2320    0.0000 C   0  0  1  0  0  0
    1.2810    0.6450    0.0000 N   0  0
    1.9960    0.2340    0.0000 C   0  0
    2.7100    0.6470    0.0000 C   0  0  2  0  0  0
    3.4250    0.2350    0.0000 C   0  0
    4.1390    0.6490    0.0000 C   0  0
    4.8540    0.2370    0.0000 C   0  0
    5.5680    0.6500    0.0000 C   0  0
    0.5680   -0.5930    0.0000 C   0  0
    1.9970   -0.5910    0.0000 O   0  0
    2.7090    1.4720    0.0000 N   0  0
    6.2830    0.2390    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  1
  9 10  1  0
 10 11  1  0
 10 17  2  0
 11 12  1  0
 11 18  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01255

> <Synonyms>
Lisdexamfetamine

> <Origin>
Drug

> <PreferredName>
Lisdexamfetamine

> <Canonical_Smiles>
C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN

> <MMDid>
36182

> <Molecular_Formula>
C15H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.199762

$$$$

  SciTegic01210910592D

 36 40  0  0  1  0            999 V2000
    6.1090    0.3780    0.0000 S   0  0
    8.5920   -0.5360    0.0000 O   0  0
    9.1210   -4.7050    0.0000 O   0  0
    8.3310   -2.7680    0.0000 O   0  0
    7.0760   -1.3730    0.0000 O   0  0
    5.3760    4.6560    0.0000 N   0  0
   10.9120   -2.8070    0.0000 C   0  0  1  0  0  0
   10.0460   -2.3070    0.0000 C   0  0  2  0  0  0
   10.0460   -1.3070    0.0000 C   0  0  1  0  0  0
   10.3370   -3.5950    0.0000 C   0  0  2  0  0  0
   10.9120   -0.8070    0.0000 C   0  0  1  0  0  0
   11.7780   -2.3070    0.0000 C   0  0
   10.7030   -3.7790    0.0000 C   0  0
    9.0760   -1.4110    0.0000 C   0  0  1  0  0  0
   11.7780   -1.3070    0.0000 C   0  0
    9.3090   -2.9740    0.0000 C   0  0
    9.3710   -3.7360    0.0000 C   0  0  1  0  0  0
    9.7150   -3.8820    0.0000 C   0  0
    8.5930   -3.1460    0.0000 C   0  0  2  0  0  0
    8.4700   -2.1770    0.0000 C   0  0
   10.0460   -0.3070    0.0000 C   0  0
   10.8530   -4.4520    0.0000 C   0  0
   10.9120    0.1930    0.0000 C   0  0
    7.9840   -3.9390    0.0000 C   0  0
    7.6020   -3.2760    0.0000 C   0  0
    7.5920   -0.5170    0.0000 C   0  0
    6.9930   -2.4830    0.0000 C   0  0
    3.9610    3.2340    0.0000 C   0  0  1  0  0  0
    4.2380    4.1940    0.0000 C   0  0  2  0  0  0
    5.6260    1.2530    0.0000 C   0  0
    7.1090    0.3590    0.0000 C   0  0
    4.6330    1.3760    0.0000 C   0  0
    6.0500    2.1590    0.0000 C   0  0
    2.0000    3.5300    0.0000 C   0  0
    2.2770    4.4910    0.0000 C   0  0
    6.2510    5.1390    0.0000 C   0  0
  1 30  1  0
  1 31  1  0
 14  2  1  1
  2 26  1  0
 17  3  1  6
  4 16  2  0
  5 26  2  0
  6 28  1  0
  6 29  1  0
  6 36  1  0
  7  8  1  0
  7 10  1  0
  7 12  1  6
  7 13  1  1
  8  9  1  0
  8 16  1  1
  9 11  1  0
  9 14  1  6
  9 21  1  1
 10 17  1  0
 10 22  1  1
 11 15  1  0
 11 23  1  6
 12 15  1  0
 13 18  1  0
 14 20  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 19 24  1  1
 19 25  1  6
 25 27  2  0
 26 31  1  0
 28 32  1  0
 28 34  1  1
 29 33  1  6
 29 35  1  0
 30 32  1  0
 30 33  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01256

> <Synonyms>
Retapamulin

> <Origin>
Drug

> <PreferredName>
Retapamulin

> <Canonical_Smiles>
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C

> <MMDid>
36183

> <Molecular_Formula>
C30H47NO4S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.32258

$$$$

  SciTegic01210910592D

 39 39  0  0  1  0            999 V2000
    8.9280   -4.2500    0.0000 O   0  0
   11.5260   -1.7500    0.0000 O   0  0
    4.5980    1.2500    0.0000 O   0  0
    2.8660    0.2500    0.0000 O   0  0
   14.9900   -4.7500    0.0000 O   0  0
    6.3300    4.2500    0.0000 O   0  0
    8.0620   -1.7500    0.0000 N   0  0
   12.3920   -3.2500    0.0000 N   0  0
   15.8560   -3.2500    0.0000 N   0  0
    6.3300   -2.7500    0.0000 C   0  0  1  0  0  0
    7.1960   -3.2500    0.0000 C   0  0
    8.0620   -2.7500    0.0000 C   0  0  1  0  0  0
    8.9280   -3.2500    0.0000 C   0  0  2  0  0  0
    5.4640   -3.2500    0.0000 C   0  0
    9.7940   -2.7500    0.0000 C   0  0
   10.6600   -3.2500    0.0000 C   0  0  1  0  0  0
    6.3300   -1.7500    0.0000 C   0  0
   10.6600   -4.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    5.4640   -4.2500    0.0000 C   0  0
   11.5260   -2.7500    0.0000 C   0  0
    5.4640   -1.2500    0.0000 C   0  0
    9.7940   -4.7500    0.0000 C   0  0
   11.5260   -4.7500    0.0000 C   0  0
   13.2580   -2.7500    0.0000 C   0  0
   14.1240   -3.2500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
   13.6240   -4.1160    0.0000 C   0  0
   14.6240   -2.3840    0.0000 C   0  0
    3.7320   -0.2500    0.0000 C   0  0
   14.9900   -3.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    2.0000   -0.2500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    7.1960    4.7500    0.0000 C   0  0
 13  1  1  6
  2 21  2  0
  3 29  1  0
  3 35  1  0
  4 33  1  0
  4 37  1  0
  5 34  2  0
  6 38  1  0
  6 39  1  0
 12  7  1  6
  8 21  1  0
  8 25  1  0
  9 34  1  0
 10 11  1  0
 10 14  1  0
 10 17  1  1
 11 12  1  0
 12 13  1  0
 13 15  1  0
 14 19  1  0
 14 20  1  0
 15 16  1  0
 16 18  1  0
 16 21  1  6
 17 22  1  0
 18 23  1  0
 18 24  1  0
 22 27  2  0
 22 28  1  0
 25 26  1  0
 26 31  1  0
 26 32  1  0
 26 34  1  0
 27 29  1  0
 28 30  2  0
 29 33  2  0
 30 33  1  0
 35 36  1  0
 36 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01258

> <Synonyms>
Aliskiren

> <Origin>
Drug

> <PreferredName>
Aliskiren

> <Canonical_Smiles>
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)C(C)C)ccc1OC

> <MMDid>
36184

> <Molecular_Formula>
C30H53N3O6

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.393437

$$$$

  SciTegic01210910592D

 40 44  0  0  0  0            999 V2000
   12.3830   -2.2700    0.0000 Cl  0  0
    2.9140   -2.3670    0.0000 S   0  0
   16.6960   -3.8200    0.0000 F   0  0
    7.1010    0.7900    0.0000 O   0  0
    3.8270   -2.7740    0.0000 O   0  0
    2.0000   -1.9600    0.0000 O   0  0
   14.1270   -1.2900    0.0000 O   0  0
    4.7220   -0.4360    0.0000 N   0  0
   10.6860    0.7500    0.0000 N   0  0
   10.6980    3.8200    0.0000 N   0  0
   11.6040    2.2640    0.0000 N   0  0
    4.3150   -1.3490    0.0000 C   0  0
    3.3200   -1.4540    0.0000 C   0  0
    5.7160   -0.3310    0.0000 C   0  0
    6.1230    0.5820    0.0000 C   0  0
    8.0720    2.2850    0.0000 C   0  0
    7.2060    1.7850    0.0000 C   0  0
    9.8040    2.2850    0.0000 C   0  0
    8.9380    1.7850    0.0000 C   0  0
    5.6230    1.4480    0.0000 C   0  0
    6.2920    2.1920    0.0000 C   0  0
    9.8040    3.2850    0.0000 C   0  0
    8.0720    3.2850    0.0000 C   0  0
   10.6980    1.7500    0.0000 C   0  0
    2.5070   -3.2810    0.0000 C   0  0
    8.9380    3.7850    0.0000 C   0  0
   11.5460    0.2400    0.0000 C   0  0
   11.6040    3.3060    0.0000 C   0  0
   11.5350   -0.7600    0.0000 C   0  0
   12.4180    0.7300    0.0000 C   0  0
   13.2660   -0.7800    0.0000 C   0  0
   12.3950   -1.2700    0.0000 C   0  0
   13.2780    0.2200    0.0000 C   0  0
   14.9980   -0.8000    0.0000 C   0  0
   15.8590   -1.3100    0.0000 C   0  0
   15.8470   -2.3100    0.0000 C   0  0
   16.7300   -0.8200    0.0000 C   0  0
   16.7070   -2.8200    0.0000 C   0  0
   17.5900   -1.3300    0.0000 C   0  0
   17.5790   -2.3300    0.0000 C   0  0
  1 32  1  0
  2  5  2  0
  2  6  2  0
  2 13  1  0
  2 25  1  0
  3 38  1  0
  4 15  1  0
  4 17  1  0
  7 31  1  0
  7 34  1  0
  8 12  1  0
  8 14  1  0
  9 24  1  0
  9 27  1  0
 10 22  1  0
 10 28  2  0
 11 24  2  0
 11 28  1  0
 12 13  1  0
 14 15  1  0
 15 20  2  0
 16 17  1  0
 16 19  1  0
 16 23  2  0
 17 21  2  0
 18 19  2  0
 18 22  1  0
 18 24  1  0
 20 21  1  0
 22 26  2  0
 23 26  1  0
 27 29  2  0
 27 30  1  0
 29 32  1  0
 30 33  2  0
 31 32  2  0
 31 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01259
DB02584

> <Synonyms>
Lapatinib
N-{3-Chloro-4-[(3-Fluorobenzyl)Oxy]Phenyl}-6-[5-({[2-(Methylsulfonyl)Ethyl]Amino}Methyl)-2-Furyl]-4-Quinazolinamine

> <Origin>
Drug
Drug

> <PreferredName>
Lapatinib

> <Canonical_Smiles>
CS(=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2

> <MMDid>
36185

> <Molecular_Formula>
C29H26ClFN4O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.13473291

$$$$

  SciTegic01210910592D

 30 34  0  0  1  0            999 V2000
    9.0590   -1.0580    0.0000 O   0  0
    8.4070   -2.5190    0.0000 O   0  0
    6.4740    2.2160    0.0000 O   0  0
    8.7830    0.6300    0.0000 O   0  0
   10.6090   -0.1850    0.0000 O   0  0
    2.0000    2.8600    0.0000 O   0  0
    7.3400   -0.2840    0.0000 C   0  0  1  0  0  0
    6.4740   -0.7840    0.0000 C   0  0  2  0  0  0
    5.6080   -0.2840    0.0000 C   0  0  1  0  0  0
    8.0770   -0.9520    0.0000 C   0  0  1  0  0  0
    5.6080    0.7160    0.0000 C   0  0  2  0  0  0
    7.6720   -1.8590    0.0000 C   0  0  1  0  0  0
    6.6830   -1.7560    0.0000 C   0  0
    7.3400    0.7160    0.0000 C   0  0
    6.4740    1.2160    0.0000 C   0  0  2  0  0  0
    4.7140    1.2500    0.0000 C   0  0  1  0  0  0
    4.7140   -0.8190    0.0000 C   0  0
    8.2060    0.2160    0.0000 C   0  0
    3.8080   -0.3050    0.0000 C   0  0
    9.2630   -2.0250    0.0000 C   0  0
    8.8860   -0.3640    0.0000 C   0  0
    3.8080    0.7360    0.0000 C   0  0
    5.5840    1.7430    0.0000 C   0  0
    4.7390    2.3350    0.0000 C   0  0
    9.8000   -0.7720    0.0000 C   0  0
   10.2420   -1.8180    0.0000 C   0  0
    9.7620   -2.8920    0.0000 C   0  0
    2.8640    1.2720    0.0000 C   0  0
    3.8080    2.8920    0.0000 C   0  0
    2.8640    2.3560    0.0000 C   0  0
 10  1  1  6
  1 20  1  0
 12  2  1  6
  2 20  1  0
 15  3  1  1
  4 21  2  0
  5 25  1  0
  6 30  2  0
  7  8  1  0
  7 10  1  0
  7 14  1  6
  7 18  1  1
  8  9  1  0
  8 13  1  1
 11  9  1  1
  9 17  1  6
 10 12  1  0
 10 21  1  1
 11 15  1  0
 11 16  1  0
 12 13  1  0
 14 15  1  0
 16 22  1  0
 16 23  1  1
 16 24  1  6
 17 19  1  0
 19 22  1  0
 20 26  1  0
 20 27  1  0
 21 25  1  0
 22 28  2  0
 24 29  2  0
 28 30  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01260

> <Synonyms>
Desonide

> <Origin>
Drug

> <PreferredName>
Desonide

> <Canonical_Smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <MMDid>
36186

> <Molecular_Formula>
C24H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.21989

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   12.8680    1.8420    0.0000 F   0  0
   12.2280    3.1030    0.0000 F   0  0
   10.9670    2.4630    0.0000 F   0  0
    3.7320    0.8970    0.0000 F   0  0
    3.7320   -3.1030    0.0000 F   0  0
    2.0000   -2.1030    0.0000 F   0  0
    8.0620   -1.6030    0.0000 O   0  0
    8.9280   -0.1030    0.0000 N   0  0
   10.6600    0.8970    0.0000 N   0  0
   11.6060   -0.4080    0.0000 N   0  0
    6.3300   -1.6030    0.0000 N   0  0
   12.1900    0.3970    0.0000 N   0  0
    8.9280    0.8970    0.0000 C   0  0
    9.7940    1.3970    0.0000 C   0  0
    9.7940   -0.6030    0.0000 C   0  0
   10.6600   -0.1030    0.0000 C   0  0
    7.1960   -0.1030    0.0000 C   0  0
    6.3300   -0.6030    0.0000 C   0  0  1  0  0  0
    8.0620   -0.6030    0.0000 C   0  0
    5.4640   -0.1030    0.0000 C   0  0
   11.6060    1.2020    0.0000 C   0  0
    4.5980   -0.6030    0.0000 C   0  0
   11.9170    2.1520    0.0000 C   0  0
    3.7320   -0.1030    0.0000 C   0  0
    4.5980   -1.6030    0.0000 C   0  0
    3.7320   -2.1030    0.0000 C   0  0
    2.8660   -0.6030    0.0000 C   0  0
    2.8660   -1.6030    0.0000 C   0  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
  4 24  1  0
  5 26  1  0
  6 28  1  0
  7 19  2  0
  8 13  1  0
  8 15  1  0
  8 19  1  0
  9 14  1  0
  9 16  1  0
  9 21  1  0
 10 12  1  0
 10 16  2  0
 18 11  1  6
 12 21  2  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 24 27  1  0
 25 26  2  0
 26 28  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01261

> <Synonyms>
Sitagliptin

> <Origin>
Drug

> <PreferredName>
Sitagliptin

> <Canonical_Smiles>
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F

> <MMDid>
36187

> <Molecular_Formula>
C16H15F6N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
1

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.1180792

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    4.5410   -1.3700    0.0000 O   0  0
    2.6440   -3.1300    0.0000 O   0  0
    5.8140   -3.0260    0.0000 O   0  0
    2.0000    0.2180    0.0000 O   0  0
    3.7320    0.2180    0.0000 N   0  0
    2.8660    1.7180    0.0000 N   0  0
    4.5980    1.7180    0.0000 N   0  0
    3.7320    3.2180    0.0000 N   0  0
    3.2320   -2.3210    0.0000 C   0  0  1  0  0  0
    2.9230   -1.3700    0.0000 C   0  0
    4.2320   -2.3210    0.0000 C   0  0  1  0  0  0
    3.7320   -0.7820    0.0000 C   0  0  1  0  0  0
    4.8200   -3.1300    0.0000 C   0  0
    2.8660    0.7180    0.0000 C   0  0
    4.5980    0.7180    0.0000 C   0  0
    3.7320    2.2180    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
  9  2  1  1
  3 13  1  0
  4 14  2  0
 12  5  1  6
  5 14  1  0
  5 15  1  0
  6 14  1  0
  6 16  2  0
  7 15  2  0
  7 16  1  0
  8 16  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB01262

> <Synonyms>
Decitabine

> <Origin>
Drug

> <PreferredName>
Decitabine

> <Canonical_Smiles>
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2

> <MMDid>
36188

> <Molecular_Formula>
C8H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.085856

$$$$

  SciTegic01210910592D

 51 57  0  0  1  0            999 V2000
    3.4400   -3.4060    0.0000 F   0  0
    5.1720   -6.4060    0.0000 F   0  0
    4.8630   -1.4540    0.0000 O   0  0
    7.6400   -0.1670    0.0000 O   0  0
   20.6300    5.3870    0.0000 O   0  0
   16.8720    4.6830    0.0000 O   0  0
    3.4780   -2.0450    0.0000 N   0  0
    2.5000   -2.2530    0.0000 N   0  0
   11.4450    1.0690    0.0000 N   0  0
   13.3470    1.6870    0.0000 N   0  0
    2.6690   -0.6440    0.0000 N   0  0
   18.4600    3.8740    0.0000 N   0  0
   17.1510    2.9230    0.0000 N   0  0
   18.7690    2.9230    0.0000 N   0  0
    5.1720   -2.4060    0.0000 C   0  0  1  0  0  0
    6.1720   -2.4060    0.0000 C   0  0
    6.4810   -1.4540    0.0000 C   0  0
    5.6720   -0.8670    0.0000 C   0  0
    4.2210   -2.7140    0.0000 C   0  0
    5.1720   -3.4060    0.0000 C   0  0
    7.4320   -1.1450    0.0000 C   0  0
    4.3060   -3.9060    0.0000 C   0  0
    6.0380   -3.9060    0.0000 C   0  0
    4.3060   -4.9060    0.0000 C   0  0
    6.0380   -4.9060    0.0000 C   0  0
    3.5830   -1.0510    0.0000 C   0  0
    8.5910    0.1420    0.0000 C   0  0
    5.1720   -5.4060    0.0000 C   0  0
   12.1880    0.4000    0.0000 C   0  0
   11.6520    2.0470    0.0000 C   0  0
   13.1390    0.7090    0.0000 C   0  0
   12.6040    2.3560    0.0000 C   0  0
   10.4940    0.7600    0.0000 C   0  0
    9.3340   -0.5270    0.0000 C   0  0
    8.7990    1.1200    0.0000 C   0  0
    2.0000   -1.3870    0.0000 C   0  0
   10.2860   -0.2180    0.0000 C   0  0
    9.7500    1.4290    0.0000 C   0  0
   14.2980    1.9960    0.0000 C   0  0
   19.0480    4.6830    0.0000 C   0  0  2  0  0  0
   15.0410    1.3270    0.0000 C   0  0
   14.5060    2.9740    0.0000 C   0  0
   20.0420    4.5780    0.0000 C   0  0  2  0  0  0
   16.2000    2.6140    0.0000 C   0  0
   18.6410    5.5960    0.0000 C   0  0
   15.9920    1.6360    0.0000 C   0  0
   15.4570    3.2830    0.0000 C   0  0
   17.4600    3.8740    0.0000 C   0  0
   17.9600    2.3350    0.0000 C   0  0
   20.4490    3.6650    0.0000 C   0  0
   19.2290    6.4060    0.0000 C   0  0
  1 22  1  0
  2 28  1  0
 15  3  1  6
  3 18  1  0
  4 21  1  0
  4 27  1  0
  5 43  1  0
  6 48  2  0
  7  8  1  0
  7 19  1  0
  7 26  1  0
  8 36  2  0
  9 29  1  0
  9 30  1  0
  9 33  1  0
 10 31  1  0
 10 32  1  0
 10 39  1  0
 11 26  2  0
 11 36  1  0
 12 14  1  0
 12 40  1  0
 12 48  1  0
 13 44  1  0
 13 48  1  0
 13 49  1  0
 14 49  2  0
 15 16  1  0
 15 19  1  1
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 21  1  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  2  0
 24 28  2  0
 25 28  1  0
 27 34  2  0
 27 35  1  0
 29 31  1  0
 30 32  1  0
 33 37  2  0
 33 38  1  0
 34 37  1  0
 35 38  2  0
 39 41  2  0
 39 42  1  0
 40 43  1  0
 40 45  1  1
 41 46  1  0
 42 47  2  0
 43 50  1  1
 44 46  2  0
 44 47  1  0
 45 51  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01263

> <Synonyms>
Posaconazole

> <Origin>
Drug

> <PreferredName>
Posaconazole

> <Canonical_Smiles>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5CO[C@](Cn6cncn6)(C5)c7ccc(F)cc7F)cc4

> <MMDid>
36189

> <Molecular_Formula>
C37H42F2N8O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
8

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.3297084

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
    6.3240    1.8810    0.0000 S   0  0
    8.1780   -5.4430    0.0000 O   0  0
   10.0750   -5.4390    0.0000 O   0  0
    7.8690   -2.8740    0.0000 O   0  0
    4.3160   -0.3480    0.0000 O   0  0
    6.2220   -3.4090    0.0000 O   0  0
    7.0670    1.2120    0.0000 O   0  0
    5.5810    2.5500    0.0000 O   0  0
    6.5820   -1.7150    0.0000 N   0  0
    5.6550    1.1380    0.0000 N   0  0
    9.0000    4.8540    0.0000 N   0  0
    9.1290   -4.1340    0.0000 C   0  0  2  0  0  0
    9.1290   -5.1340    0.0000 C   0  0  1  0  0  0
    8.1780   -3.8250    0.0000 C   0  0  2  0  0  0
   10.0750   -3.8300    0.0000 C   0  0
    7.5900   -4.6340    0.0000 C   0  0
   10.6590   -4.6340    0.0000 C   0  0
    5.6040   -1.5070    0.0000 C   0  0  2  0  0  0
    5.2950   -0.5560    0.0000 C   0  0  1  0  0  0
    6.8910   -2.6660    0.0000 C   0  0
    5.9640    0.1870    0.0000 C   0  0
    4.9340   -2.2500    0.0000 C   0  0
    4.6760    1.3460    0.0000 C   0  0
    4.3680    2.2970    0.0000 C   0  0
    3.9560   -2.0430    0.0000 C   0  0
    6.9930    2.6240    0.0000 C   0  0
    5.0370    3.0400    0.0000 C   0  0
    3.3890    2.5050    0.0000 C   0  0
    3.2870   -2.7860    0.0000 C   0  0
    3.6470   -1.0920    0.0000 C   0  0
    7.9710    2.4160    0.0000 C   0  0
    6.6840    3.5750    0.0000 C   0  0
    2.3090   -2.5780    0.0000 C   0  0
    2.6690   -0.8840    0.0000 C   0  0
    2.0000   -1.6270    0.0000 C   0  0
    8.6400    3.1590    0.0000 C   0  0
    7.3530    4.3180    0.0000 C   0  0
    8.3310    4.1100    0.0000 C   0  0
  1  7  2  0
  1  8  2  0
  1 10  1  0
  1 26  1  0
  2 13  1  0
  2 16  1  0
 13  3  1  6
  3 17  1  0
 14  4  1  6
  4 20  1  0
 19  5  1  6
  6 20  2  0
  9 18  1  0
  9 20  1  0
 10 21  1  0
 10 23  1  0
 11 38  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  6
 14 16  1  0
 15 17  1  0
 18 19  1  0
 18 22  1  1
 19 21  1  0
 22 25  1  0
 23 24  1  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
 29 33  1  0
 30 34  2  0
 31 36  1  0
 32 37  2  0
 33 35  2  0
 34 35  1  0
 36 38  2  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01264

> <Synonyms>
Darunavir

> <Origin>
Drug

> <PreferredName>
Darunavir

> <Canonical_Smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc(N)cc4

> <MMDid>
36190

> <Molecular_Formula>
C27H37N3O7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.235223

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
    2.0000   -0.8030    0.0000 F   0  0
    4.7680   -3.0240    0.0000 O   0  0
   13.6540    2.7080    0.0000 O   0  0
   11.9060   -1.3260    0.0000 O   0  0
    8.4410   -0.3260    0.0000 N   0  0
   12.7720    0.1740    0.0000 N   0  0
    5.7400   -2.8150    0.0000 N   0  0
   11.9060    1.6740    0.0000 N   0  0
    6.7090   -1.3260    0.0000 C   0  0
    7.5750   -1.8260    0.0000 C   0  0
    6.7090   -0.3260    0.0000 C   0  0
    8.4410   -1.3260    0.0000 C   0  0
    7.5750    0.1740    0.0000 C   0  0
    9.3070    0.1740    0.0000 C   0  0
    5.8430   -1.8260    0.0000 C   0  0
   10.1730   -0.3260    0.0000 C   0  0
   11.0400    0.1740    0.0000 C   0  0
   13.6650   -0.3610    0.0000 C   0  0
   13.6650    1.7080    0.0000 C   0  0
   14.5720    0.1530    0.0000 C   0  0
   14.5720    1.1940    0.0000 C   0  0
   12.7720    1.1740    0.0000 C   0  0
    4.9360   -1.4210    0.0000 C   0  0
   11.9060   -0.3260    0.0000 C   0  0
   11.0400    1.1740    0.0000 C   0  0
    4.2680   -2.1660    0.0000 C   0  0
    4.6250   -0.4710    0.0000 C   0  0
   10.1730    1.6740    0.0000 C   0  0
    3.2890   -1.9590    0.0000 C   0  0
    3.6460   -0.2650    0.0000 C   0  0
    2.9780   -1.0090    0.0000 C   0  0
  1 31  1  0
  2  7  1  0
  2 26  1  0
  3 19  1  0
  4 24  2  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 18  1  0
  6 22  1  0
  6 24  1  0
  7 15  2  0
  8 22  2  0
  8 25  1  0
  9 10  1  0
  9 11  1  0
  9 15  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 23  1  0
 16 17  1  0
 17 24  1  0
 17 25  2  0
 18 20  1  0
 19 21  1  0
 19 22  1  0
 20 21  1  0
 23 26  2  0
 23 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  2  0
 29 31  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01267

> <Synonyms>
Paliperidone

> <Origin>
Drug

> <PreferredName>
Paliperidone

> <Canonical_Smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCC(O)C5=N1

> <MMDid>
36191

> <Molecular_Formula>
C23H27FN4O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.2067192

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    2.0000   -1.4370    0.0000 F   0  0
    8.5990    2.0250    0.0000 O   0  0
    7.1280   -2.4370    0.0000 O   0  0
   12.2030    2.1380    0.0000 N   0  0
    7.5750   -1.1460    0.0000 N   0  0
    9.8840    0.8630    0.0000 N   0  0
    5.5440   -3.2420    0.0000 N   0  0
   11.5320    1.3960    0.0000 C   0  0
    8.2360    0.3310    0.0000 C   0  0
    7.2420    0.4370    0.0000 C   0  0
    6.8340   -0.4760    0.0000 C   0  0
   10.5550    1.6050    0.0000 C   0  0
    8.4420   -0.6480    0.0000 C   0  0
   13.1810    1.9280    0.0000 C   0  0
   11.8960    3.0890    0.0000 C   0  0
    8.9060    1.0730    0.0000 C   0  0
    5.5440   -1.6320    0.0000 C   0  0
    5.8550   -0.6820    0.0000 C   0  0
    4.5980   -1.9370    0.0000 C   0  0
    6.7430    1.3040    0.0000 C   0  0
    4.5980   -2.9370    0.0000 C   0  0
    9.3550   -1.0560    0.0000 C   0  0
    6.1280   -2.4370    0.0000 C   0  0
   13.8510    2.6700    0.0000 C   0  0
   12.5660    3.8310    0.0000 C   0  0
    3.7320   -1.4370    0.0000 C   0  0
    3.7320   -3.4370    0.0000 C   0  0
    2.8660   -1.9370    0.0000 C   0  0
    2.8660   -2.9370    0.0000 C   0  0
  1 28  1  0
  2 16  2  0
  3 23  2  0
  4  8  1  0
  4 14  1  0
  4 15  1  0
  5 11  1  0
  5 13  1  0
  6 12  1  0
  6 16  1  0
  7 21  1  0
  7 23  1  0
  8 12  1  0
  9 10  1  0
  9 13  2  0
  9 16  1  0
 10 11  2  0
 10 20  1  0
 11 18  1  0
 13 22  1  0
 14 24  1  0
 15 25  1  0
 17 18  2  0
 17 19  1  0
 17 23  1  0
 19 21  2  0
 19 26  1  0
 21 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01268

> <Synonyms>
Sunitinib

> <Origin>
Drug

> <PreferredName>
Sunitinib

> <Canonical_Smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C

> <MMDid>
36192

> <Molecular_Formula>
C22H27FN4O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.2118042

$$$$

  SciTegic01210910592D

 16 19  0  0  1  0            999 V2000
    9.9180    0.0480    0.0000 N   0  0
    3.6280   -2.4030    0.0000 N   0  0
    2.5500   -0.5360    0.0000 N   0  0
    7.4360    0.4630    0.0000 C   0  0  1  0  0  0
    7.6950    1.4290    0.0000 C   0  0  2  0  0  0
    6.9580    2.4110    0.0000 C   0  0
    5.7040   -0.5370    0.0000 C   0  0
    5.2040    0.3290    0.0000 C   0  0
    9.1410   -0.5820    0.0000 C   0  0
    9.5590    0.9810    0.0000 C   0  0
    5.1970   -1.4470    0.0000 C   0  0
    4.1620    0.3450    0.0000 C   0  0
    4.1550   -1.4550    0.0000 C   0  0
    3.6350   -0.5530    0.0000 C   0  0
    2.5420   -2.4110    0.0000 C   0  0
    2.0000   -1.4720    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 13  2  0
  2 15  1  0
  3 14  2  0
  3 16  1  0
  4  6  1  0
  4  7  1  0
  4  9  1  6
  5  6  1  0
  5  8  1  0
  5 10  1  1
  7  8  1  0
  7 11  2  0
  8 12  2  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01273

> <Synonyms>
Varenicline

> <Origin>
Drug

> <PreferredName>
Varenicline

> <Canonical_Smiles>
C1NC[C@H]2C[C@@H]1c3cc4nccnc4cc23

> <MMDid>
36193

> <Molecular_Formula>
C13H13N3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.110947

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    6.8670    2.1900    0.0000 O   0  0
    7.7330   -5.3100    0.0000 O   0  0
    2.5370    3.6900    0.0000 O   0  0
    6.0010    4.6900    0.0000 O   0  0
    6.8670    0.1900    0.0000 N   0  0
    4.2690    4.6900    0.0000 N   0  0
    6.8670   -0.8100    0.0000 C   0  0  1  0  0  0
    7.7330   -1.3100    0.0000 C   0  0
    6.0010    0.6900    0.0000 C   0  0
    6.0010    1.6900    0.0000 C   0  0  1  0  0  0
    6.0010   -1.3100    0.0000 C   0  0
    7.7330   -2.3100    0.0000 C   0  0
    5.1350    2.1900    0.0000 C   0  0
    5.1350    3.1900    0.0000 C   0  0
    8.5990   -2.8100    0.0000 C   0  0
    6.8670   -2.8100    0.0000 C   0  0
    4.2690    1.6900    0.0000 C   0  0
    4.2690    3.6900    0.0000 C   0  0
    3.4030    2.1900    0.0000 C   0  0
    8.5990   -3.8100    0.0000 C   0  0
    6.8670   -3.8100    0.0000 C   0  0
    3.4030    3.1900    0.0000 C   0  0
    7.7330   -4.3100    0.0000 C   0  0
    5.1350    5.1900    0.0000 C   0  0
    8.5990   -5.8100    0.0000 C   0  0
 10  1  1  1
  2 23  1  0
  2 25  1  0
  3 22  1  0
  4 24  2  0
  5  7  1  0
  5  9  1  0
  6 18  1  0
  6 24  1  0
  7  8  1  0
  7 11  1  1
  8 12  1  0
  9 10  1  0
 10 13  1  0
 12 15  2  0
 12 16  1  0
 13 14  2  0
 13 17  1  0
 14 18  1  0
 15 20  1  0
 16 21  2  0
 17 19  2  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01274

> <Synonyms>
Arformoterol

> <Origin>
Drug

> <PreferredName>
Arformoterol

> <Canonical_Smiles>
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1

> <MMDid>
36194

> <Molecular_Formula>
C19H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.173608

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    3.4030   -0.9570    0.0000 N   0  0
    2.5370    0.5430    0.0000 N   0  0
    2.5370    1.5430    0.0000 N   0  0
    2.5370   -1.4570    0.0000 N   0  0
    4.2690    0.5430    0.0000 C   0  0
    4.2690    1.5430    0.0000 C   0  0
    3.4030    0.0430    0.0000 C   0  0
    5.1630    0.0080    0.0000 C   0  0
    5.1630    2.0770    0.0000 C   0  0
    6.0690    0.5220    0.0000 C   0  0
    3.4030    2.0430    0.0000 C   0  0
    6.0690    1.5640    0.0000 C   0  0
  1  4  1  0
  1  7  1  0
  2  3  1  0
  2  7  2  0
  3 11  2  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 11  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01275

> <Synonyms>
Hydralazine

> <Origin>
Drug

> <PreferredName>
Hydralazine

> <Canonical_Smiles>
NNc1nncc2ccccc12

> <MMDid>
36195

> <Molecular_Formula>
C8H8N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.074896

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    5.8060    0.9870    0.0000 O   0  0
    8.1520   -0.1050    0.0000 O   0  0
    8.1550    2.0710    0.0000 O   0  0
    6.7580    3.4880    0.0000 O   0  0
    4.2690   -3.5780    0.0000 O   0  0
    6.0810   -0.7740    0.0000 N   0  0
    6.0810   -2.3830    0.0000 N   0  0
    4.2690   -0.5780    0.0000 N   0  0
    3.4030   -2.0780    0.0000 N   0  0
    2.5370   -0.5780    0.0000 N   0  0
    7.3440    0.4840    0.0000 C   0  0  2  0  0  0
    6.3920    0.1770    0.0000 C   0  0  1  0  0  0
    7.3450    1.4840    0.0000 C   0  0  1  0  0  0
    6.3950    1.7950    0.0000 C   0  0  1  0  0  0
    6.0870    2.7460    0.0000 C   0  0
    5.1350   -1.0780    0.0000 C   0  0
    6.6650   -1.5780    0.0000 C   0  0
    5.1350   -2.0780    0.0000 C   0  0
    4.2690   -2.5780    0.0000 C   0  0
    3.4030   -1.0780    0.0000 C   0  0
    3.4030   -4.0780    0.0000 C   0  0
  1 12  1  0
  1 14  1  0
 11  2  1  6
 13  3  1  1
  4 15  1  0
  5 19  1  0
  5 21  1  0
 12  6  1  6
  6 16  1  0
  6 17  1  0
  7 17  2  0
  7 18  1  0
  8 16  2  0
  8 20  1  0
  9 19  1  0
  9 20  2  0
 10 20  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  6
 16 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01280

> <Synonyms>
Nelarabine

> <Origin>
Drug

> <PreferredName>
Nelarabine

> <Canonical_Smiles>
COc1nc(N)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <MMDid>
36196

> <Molecular_Formula>
C11H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10732

$$$$

  SciTegic01210910592D

 69 71  0  0  1  0            999 V2000
   11.6150    1.3490    0.0000 S   0  0
    7.0480    2.1500    0.0000 O   0  0
    8.1500    1.3490    0.0000 O   0  0
    6.1860    6.4220    0.0000 O   0  0
    8.1500    0.3490    0.0000 O   0  0
   12.4810   -4.1510    0.0000 O   0  0
    9.0160   -3.1510    0.0000 O   0  0
   15.9450   -3.1510    0.0000 O   0  0
   15.0790    0.3490    0.0000 O   0  0
    7.2840   -0.1510    0.0000 O   0  0
    3.1250    4.5170    0.0000 O   0  0
   10.7490   -6.1510    0.0000 O   0  0
   19.4090   -3.1510    0.0000 O   0  0
    9.0160    2.8490    0.0000 N   0  0
    6.5130    3.7970    0.0000 N   0  0
    9.8820    0.3490    0.0000 N   0  0
    9.8820   -1.6510    0.0000 N   0  0
   14.2130   -3.1510    0.0000 N   0  0
    5.0270    5.1350    0.0000 N   0  0
   11.6150   -2.6510    0.0000 N   0  0
   14.2130   -1.1510    0.0000 N   0  0
    6.4180   -1.6510    0.0000 N   0  0
    2.5900    6.1640    0.0000 N   0  0
    9.0160   -6.1510    0.0000 N   0  0
    8.2080    3.4370    0.0000 C   0  0  1  0  0  0
    8.5160    4.3880    0.0000 C   0  0
    9.5160    4.3880    0.0000 C   0  0
    9.8260    3.4370    0.0000 C   0  0
    7.2560    3.1280    0.0000 C   0  0
    9.0160    1.8490    0.0000 C   0  0
    9.8820    1.3490    0.0000 C   0  0  2  0  0  0
    6.7210    4.7750    0.0000 C   0  0  1  0  0  0
    7.6720    5.0840    0.0000 C   0  0
   10.7490    1.8490    0.0000 C   0  0
    7.8800    6.0620    0.0000 C   0  0
    5.9780    5.4440    0.0000 C   0  0
    9.0160   -0.1510    0.0000 C   0  0
    9.0160   -1.1510    0.0000 C   0  0  2  0  0  0
   13.3470   -2.6510    0.0000 C   0  0  1  0  0  0
   13.0050   -1.7110    0.0000 C   0  0  2  0  0  0
    7.1370    6.7310    0.0000 C   0  0
    8.8310    6.3710    0.0000 C   0  0
   12.4810    1.8490    0.0000 C   0  0
   10.7490   -3.1510    0.0000 C   0  0  2  0  0  0
   12.0200   -1.5380    0.0000 C   0  0
   15.0790   -1.6510    0.0000 C   0  0  2  0  0  0
   12.4810   -3.1510    0.0000 C   0  0
    8.1500   -1.6510    0.0000 C   0  0
   13.3470    1.3490    0.0000 C   0  0
   13.6470   -0.9450    0.0000 C   0  0
    9.8820   -2.6510    0.0000 C   0  0
   15.0790   -2.6510    0.0000 C   0  0
   10.7490   -4.1510    0.0000 C   0  0
   13.3470    0.3490    0.0000 C   0  0
   15.9450   -1.1510    0.0000 C   0  0
   14.2130   -0.1510    0.0000 C   0  0
   11.6780   -0.5980    0.0000 C   0  0
    4.2840    5.8040    0.0000 C   0  0
    9.8820   -4.6510    0.0000 C   0  0
    7.2840   -1.1510    0.0000 C   0  0
   16.8110   -1.6510    0.0000 C   0  0
   13.7130   -2.0170    0.0000 C   0  0
    3.3330    5.4950    0.0000 C   0  0
    9.8820   -5.6510    0.0000 C   0  0
   17.6770   -1.1510    0.0000 C   0  0
   16.8110   -2.6510    0.0000 C   0  0
   18.5430   -1.6510    0.0000 C   0  0
   17.6770   -3.1510    0.0000 C   0  0
   18.5430   -2.6510    0.0000 C   0  0
  1 34  1  0
  1 43  1  0
  2 29  2  0
  3 30  2  0
  4 36  2  0
  5 37  2  0
  6 47  2  0
  7 51  2  0
  8 52  2  0
  9 56  2  0
 10 60  2  0
 11 63  2  0
 12 64  2  0
 13 69  1  0
 14 25  1  0
 14 28  1  0
 14 30  1  0
 15 29  1  0
 32 15  1  6
 16 31  1  0
 16 37  1  0
 17 38  1  0
 17 51  1  0
 39 18  1  6
 18 52  1  0
 19 36  1  0
 19 58  1  0
 20 44  1  0
 20 47  1  0
 21 46  1  0
 21 56  1  0
 21 62  1  0
 22 60  1  0
 23 63  1  0
 24 64  1  0
 25 26  1  0
 25 29  1  6
 26 27  1  0
 27 28  1  0
 31 30  1  6
 31 34  1  0
 32 33  1  0
 32 36  1  0
 33 35  1  0
 35 41  1  0
 35 42  1  0
 37 38  1  0
 38 48  1  1
 39 40  1  0
 39 47  1  0
 40 45  1  0
 40 50  1  6
 43 49  1  0
 44 51  1  0
 44 53  1  1
 45 57  1  0
 46 52  1  0
 46 55  1  1
 48 60  1  0
 49 54  1  0
 53 59  1  0
 54 56  1  0
 55 61  1  0
 58 63  1  0
 59 64  1  0
 61 65  2  0
 61 66  1  0
 65 67  1  0
 66 68  2  0
 67 69  2  0
 68 69  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01282

> <Synonyms>
Carbetocin

> <Origin>
Drug

> <PreferredName>
Carbetocin

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CCCSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N

> <MMDid>
36197

> <Molecular_Formula>
C45H69N11O12S

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
11

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.48479

$$$$

  SciTegic01210910592D

 48 54  0  0  1  0            999 V2000
    1.4030    7.0040    0.0000 S   0  0
    7.7120    7.4330    0.0000 O   0  0
    6.6900    8.0110    0.0000 O   0  0
    7.9040   11.4060    0.0000 O   0  0
   10.1740    8.2000    0.0000 O   0  0
    8.6940    5.2310    0.0000 O   0  0
    2.2690    7.5040    0.0000 O   0  0
    1.9030    6.1380    0.0000 O   0  0
    0.9030    7.8700    0.0000 O   0  0
    8.5140    8.8310    0.0000 N   0  0
    6.8920   10.0010    0.0000 N   0  0
   12.2260    5.2310    0.0000 N   0  0
    9.5540    6.7340    0.0000 N   0  0
   13.2140    1.0410    0.0000 N   0  0
    6.7910    9.0060    0.0000 C   0  0  2  0  0  0
    7.6020    8.4210    0.0000 C   0  0  2  0  0  0
   11.3440    3.6890    0.0000 C   0  0
    5.8190    8.7980    0.0000 C   0  0
   12.2100    4.1890    0.0000 C   0  0  1  0  0  0
    8.6150    9.8260    0.0000 C   0  0  2  0  0  0
    8.6860    7.2310    0.0000 C   0  0  1  0  0  0
   10.4260    5.2380    0.0000 C   0  0  2  0  0  0
    5.9810   10.3990    0.0000 C   0  0
   10.4340    4.1960    0.0000 C   0  0
    5.3190    9.6570    0.0000 C   0  0
    7.8040   10.4110    0.0000 C   0  0
    9.1800    8.0930    0.0000 C   0  0
   11.3280    5.7580    0.0000 C   0  0
   13.0760    3.6890    0.0000 C   0  0
   11.3440    2.6890    0.0000 C   0  0
    9.5270   10.2360    0.0000 C   0  0
    9.5580    5.7340    0.0000 C   0  0
   12.2100    2.1890    0.0000 C   0  0
   13.0760    2.6890    0.0000 C   0  0
    8.4820    6.2520    0.0000 C   0  0
   13.0970    5.7210    0.0000 C   0  0
   12.2260    1.1480    0.0000 C   0  0
   10.4340    2.1820    0.0000 C   0  0
   13.6940    1.9110    0.0000 C   0  0
    9.6280   11.2310    0.0000 C   0  0
   11.3280    0.6200    0.0000 C   0  0
   10.4260    1.1410    0.0000 C   0  0
   10.5400   11.6420    0.0000 C   0  0
    8.8160   11.8160    0.0000 C   0  0
   10.6400   12.6370    0.0000 C   0  0
    8.9170   12.8110    0.0000 C   0  0
    9.8290   13.2210    0.0000 C   0  0
    0.5370    6.5040    0.0000 C   0  0
  1  7  1  0
  1  8  2  0
  1  9  2  0
  1 48  1  0
 16  2  1  1
  2 21  1  0
 16  3  1  6
  4 26  2  0
  5 27  2  0
  6 32  2  0
 10 16  1  0
 10 20  1  0
 10 27  1  0
 11 15  1  0
 11 23  1  0
 11 26  1  0
 12 19  1  0
 12 28  1  0
 12 36  1  0
 21 13  1  6
 13 32  1  0
 14 37  1  0
 14 39  1  0
 15 16  1  0
 15 18  1  6
 17 19  1  0
 17 24  1  0
 17 30  1  0
 18 25  1  0
 19 29  1  6
 20 26  1  0
 20 31  1  6
 21 27  1  0
 21 35  1  1
 22 24  1  0
 22 28  1  0
 22 32  1  1
 23 25  1  0
 29 34  1  0
 30 33  2  0
 30 38  1  0
 31 40  1  0
 33 34  1  0
 33 37  1  0
 34 39  2  0
 37 41  2  0
 38 42  2  0
 40 43  2  0
 40 44  1  0
 41 42  1  0
 43 45  1  0
 44 46  2  0
 45 47  2  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01287

> <Synonyms>
Dihydroergotoxine

> <Origin>
Drug

> <PreferredName>
Dihydroergotoxine

> <Canonical_Smiles>
CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CS(=O)(=O)O

> <MMDid>
36198

> <Molecular_Formula>
C34H41N5O8S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.267586

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    9.7730    0.5060    0.0000 S   0  0
    9.7730    2.5060    0.0000 O   0  0
    9.2730    1.3720    0.0000 O   0  0
   10.2730   -0.3600    0.0000 O   0  0
    6.3090   -4.4940    0.0000 O   0  0
    3.4940   -5.6960    0.0000 O   0  0
   11.5050    3.5060    0.0000 N   0  0
   11.5050    2.5060    0.0000 N   0  0
   10.6390    1.0060    0.0000 N   0  0
    5.4430   -2.9940    0.0000 N   0  0
    4.4730   -5.4890    0.0000 N   0  0
   12.0050    5.6960    0.0000 C   0  0
   11.0050    5.6960    0.0000 C   0  0
   12.6290    4.9150    0.0000 C   0  0
   10.3820    4.9150    0.0000 C   0  0
   12.4060    3.9400    0.0000 C   0  0
   10.6040    3.9400    0.0000 C   0  0
   10.6390    2.0060    0.0000 C   0  0
    8.9070    0.0060    0.0000 C   0  0
    7.1750   -0.9940    0.0000 C   0  0
    6.3090   -1.4940    0.0000 C   0  0
    8.0410    0.5060    0.0000 C   0  0
    8.9070   -0.9940    0.0000 C   0  0
    6.3090   -2.4940    0.0000 C   0  0
    7.1750    0.0060    0.0000 C   0  0
    8.0410   -1.4940    0.0000 C   0  0
    5.4430   -3.9940    0.0000 C   0  0
    4.5770   -4.4940    0.0000 C   0  0
    3.6640   -4.0870    0.0000 C   0  0
    2.9940   -4.8300    0.0000 C   0  0
    2.0000   -4.7260    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  9  1  0
  1 19  1  0
  2 18  2  0
  5 27  2  0
  6 11  1  0
  6 30  1  0
  7  8  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 18  1  0
 10 24  1  0
 10 27  1  0
 11 28  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 19 22  2  0
 19 23  1  0
 20 21  1  0
 20 25  2  0
 20 26  1  0
 21 24  1  0
 22 25  1  0
 23 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01289

> <Synonyms>
Glisoxepide

> <Origin>
Drug

> <PreferredName>
Glisoxepide

> <Canonical_Smiles>
Cc1onc(c1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NN3CCCCCC3

> <MMDid>
36199

> <Molecular_Formula>
C20H27N5O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.173291

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    3.1760    0.7320    0.0000 Bi  0  0
    4.0420    1.2320    0.0000 O   0  0
    3.1760   -0.2680    0.0000 O   0  0
    2.3100    1.2320    0.0000 O   0  0
    4.0420   -1.7680    0.0000 O   0  0
    4.9080   -0.2680    0.0000 C   0  0
    4.9080    0.7320    0.0000 C   0  0
    5.8020   -0.8030    0.0000 C   0  0
    5.8020    1.2660    0.0000 C   0  0
    4.0420   -0.7680    0.0000 C   0  0
    6.7080   -0.2890    0.0000 C   0  0
    6.7080    0.7520    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  7  1  0
  3 10  1  0
  5 10  2  0
  6  7  2  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01294
DB01402

> <Synonyms>
Bismuth Subsalicylate
Bismuth

> <Origin>
Drug
Drug

> <PreferredName>
Bismuth Subsalicylate

> <Canonical_Smiles>
O.O=C1O[Bi]Oc2ccccc12

> <MMDid>
36200

> <Molecular_Formula>
C7H6BiO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.006993

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    8.9280   -2.5000    0.0000 O   0  0
    8.9280   -0.5000    0.0000 O   0  0
    4.5980    5.0000    0.0000 O   0  0
    2.8660    4.0000    0.0000 O   0  0
    7.1960    0.5000    0.0000 N   0  0
    7.1960   -0.5000    0.0000 C   0  0
    8.0620   -1.0000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    5.4640    2.5000    0.0000 C   0  0
    8.0620   -2.0000    0.0000 C   0  0
    5.4640    3.5000    0.0000 C   0  0
    4.5980    2.0000    0.0000 C   0  0
    4.5980    4.0000    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    3.7320    3.5000    0.0000 C   0  0
    8.9280   -3.5000    0.0000 C   0  0
    9.7940   -4.0000    0.0000 C   0  0
    9.7940   -5.0000    0.0000 C   0  0
    8.0620   -4.0000    0.0000 C   0  0
    8.9280   -5.5000    0.0000 C   0  0
    8.0620   -5.0000    0.0000 C   0  0
   10.6600   -5.5000    0.0000 C   0  0
    5.4640    5.5000    0.0000 C   0  0
    2.0000    3.5000    0.0000 C   0  0
  1 11  1  0
  1 17  1  0
  2  7  1  0
  3 14  1  0
  3 24  1  0
  4 16  1  0
  4 25  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 19 21  2  0
 19 23  1  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01295

> <Synonyms>
Bevantolol

> <Origin>
Drug

> <PreferredName>
Bevantolol

> <Canonical_Smiles>
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC

> <MMDid>
36201

> <Molecular_Formula>
C20H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.194009

$$$$

  SciTegic01210910592D

 38 42  0  0  1  0            999 V2000
    8.8480    1.5750    0.0000 O   0  0
   11.9640   -1.8310    0.0000 O   0  0
    9.7140    2.0750    0.0000 O   0  0
    7.4640    1.9820    0.0000 O   0  0
   11.4620    2.1100    0.0000 O   0  0
    6.1840   -0.9490    0.0000 O   0  0
   13.3000    2.1530    0.0000 O   0  0
    6.1880    2.1000    0.0000 O   0  0
    7.9660   -1.9590    0.0000 N   0  0
    5.3160    0.6030    0.0000 N   0  0
    3.5840    0.6100    0.0000 N   0  0
    8.8480   -0.4250    0.0000 C   0  0  2  0  0  0
   10.5800   -0.4250    0.0000 C   0  0  2  0  0  0
    9.7140   -0.9250    0.0000 C   0  0
    8.8480    0.5750    0.0000 C   0  0  1  0  0  0
    7.9540   -0.9590    0.0000 C   0  0  1  0  0  0
   11.4740   -0.9590    0.0000 C   0  0  1  0  0  0
   10.5800    0.5750    0.0000 C   0  0
    9.7140    1.0750    0.0000 C   0  0
    7.9540    1.1100    0.0000 C   0  0
   12.3800   -0.4460    0.0000 C   0  0
    7.0480   -0.4460    0.0000 C   0  0
   11.4740    1.1100    0.0000 C   0  0
    7.0480    0.5960    0.0000 C   0  0
   12.3800    0.5960    0.0000 C   0  0
   10.9640   -1.8200    0.0000 C   0  0
   13.3110   -1.0020    0.0000 C   0  0
    8.8370   -2.4490    0.0000 C   0  0
    7.1060   -2.4690    0.0000 C   0  0
   13.3110    1.1530    0.0000 C   0  0
    6.1840    1.1000    0.0000 C   0  0
   14.2550   -0.4670    0.0000 C   0  0
   14.2550    0.6180    0.0000 C   0  0
    4.4520    1.1060    0.0000 C   0  0
    3.4760   -0.3850    0.0000 C   0  0
    2.6720    1.0200    0.0000 C   0  0
    2.4970   -0.5890    0.0000 C   0  0
    2.0000    0.2790    0.0000 C   0  0
 15  1  1  6
 17  2  1  1
  3 19  2  0
  4 20  2  0
  5 23  1  0
  6 22  2  0
  7 30  1  0
  8 31  1  0
 16  9  1  6
  9 28  1  0
  9 29  1  0
 10 31  1  0
 10 34  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 14  1  1
 12 15  1  0
 12 16  1  0
 13 14  1  0
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  1
 16 22  1  0
 17 21  1  0
 17 26  1  6
 18 19  1  0
 18 23  2  0
 20 24  1  0
 21 25  2  0
 21 27  1  0
 22 24  1  0
 23 25  1  0
 24 31  2  0
 25 30  1  0
 27 32  2  0
 30 33  2  0
 32 33  1  0
 35 37  1  0
 36 38  1  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01301

> <Synonyms>
Rolitetracycline

> <Origin>
Drug

> <PreferredName>
Rolitetracycline

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)\NCN5CCCC5)\C1=O

> <MMDid>
36202

> <Molecular_Formula>
C27H33N3O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.226767

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    4.3740    8.5210    0.0000 O   0  0
    0.5370    1.6200    0.0000 O   0  0
    2.2690    4.6200    0.0000 O   0  5
    1.7760    8.0210    0.0000 N   0  3
    2.2690    1.6200    0.0000 N   0  0
    1.4030    3.1200    0.0000 N   0  0
    4.0810    1.8150    0.0000 N   0  0
    4.0810    3.4250    0.0000 N   0  0
    2.6420    8.5210    0.0000 C   0  0
    0.9100    7.5210    0.0000 C   0  0
    1.2760    8.8870    0.0000 C   0  0
    2.2760    7.1550    0.0000 C   0  0
    3.5080    8.0210    0.0000 C   0  0
    3.1350    2.1200    0.0000 C   0  0
    3.1350    3.1200    0.0000 C   0  0
    1.4030    2.1200    0.0000 C   0  0
    2.2690    3.6200    0.0000 C   0  0
    2.2690    0.6200    0.0000 C   0  0
    0.5370    3.6200    0.0000 C   0  0
    4.6650    2.6200    0.0000 C   0  0
  1 13  1  0
  2 16  2  0
  3 17  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5 14  1  0
  5 16  1  0
  5 18  1  0
  6 16  1  0
  6 17  1  0
  6 19  1  0
  7 14  2  0
  7 20  1  0
  8 15  1  0
  8 20  2  0
  9 13  1  0
 14 15  1  0
 15 17  2  0
M  CHG  2   3  -1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01303

> <Synonyms>
Oxtriphylline

> <Origin>
Drug

> <PreferredName>
Oxtriphylline

> <Canonical_Smiles>
CN1C(=C2N=CN=C2N(C)C1=O)[O-].C[N+](C)(C)CCO

> <MMDid>
36203

> <Molecular_Formula>
C12H21N5O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.16444

$$$$

  SciTegic01210910592D

 39 41  0  0  1  0            999 V2000
    4.5980   -1.4460    0.0000 S   0  0
    4.0980    2.4200    0.0000 P   0  0
    4.5980    1.5540    0.0000 O   0  0
    7.1960    4.0540    0.0000 O   0  0
    9.1450    5.7560    0.0000 O   0  0
    5.5980   -1.4460    0.0000 O   0  0
    3.5980   -1.4460    0.0000 O   0  0
    3.5980    3.2860    0.0000 O   0  0
    3.2320    1.9200    0.0000 O   0  0
    8.0620    2.5540    0.0000 O   0  0
    4.9640    2.9200    0.0000 O   0  0
    4.5980   -0.4460    0.0000 N   0  0
    6.3300    2.5540    0.0000 N   0  0
    4.5980   -5.4460    0.0000 N   0  0
    5.4640    1.0540    0.0000 C   0  0  1  0  0  0
    6.3300    1.5540    0.0000 C   0  0  2  0  0  0
    5.4640    0.0540    0.0000 C   0  0
    3.7320    0.0540    0.0000 C   0  0
    7.1960    1.0540    0.0000 C   0  0
    2.8660   -0.4460    0.0000 C   0  0
    7.1960    0.0540    0.0000 C   0  0
    8.0620    4.5540    0.0000 C   0  0  1  0  0  0
    4.5980   -2.4460    0.0000 C   0  0
    2.0000    0.0540    0.0000 C   0  0
    2.8660   -1.4460    0.0000 C   0  0
    8.9760    4.1470    0.0000 C   0  0
    7.1960    3.0540    0.0000 C   0  0
    8.1670    5.5480    0.0000 C   0  0
    9.6450    4.8900    0.0000 C   0  0
    6.3300   -0.4460    0.0000 C   0  0
    8.0620   -0.4460    0.0000 C   0  0
    3.7320   -2.9460    0.0000 C   0  0
    5.4640   -2.9460    0.0000 C   0  0
    6.3300   -1.4460    0.0000 C   0  0
    8.0620   -1.4460    0.0000 C   0  0
    3.7320   -3.9460    0.0000 C   0  0
    5.4640   -3.9460    0.0000 C   0  0
    7.1960   -1.9460    0.0000 C   0  0
    4.5980   -4.4460    0.0000 C   0  0
  1  6  2  0
  1  7  2  0
  1 12  1  0
  1 23  1  0
  2  3  1  0
  2  8  1  0
  2  9  1  0
  2 11  2  0
 15  3  1  1
 22  4  1  6
  4 27  1  0
  5 28  1  0
  5 29  1  0
 10 27  2  0
 12 17  1  0
 12 18  1  0
 13 16  1  0
 13 27  1  0
 14 39  1  0
 15 16  1  0
 15 17  1  0
 16 19  1  1
 18 20  1  0
 19 21  1  0
 20 24  1  0
 20 25  1  0
 21 30  2  0
 21 31  1  0
 22 26  1  0
 22 28  1  0
 23 32  2  0
 23 33  1  0
 26 29  1  0
 30 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  2  0
 34 38  2  0
 35 38  1  0
 36 39  2  0
 37 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01319

> <Synonyms>
Fosamprenavir

> <Origin>
Drug

> <PreferredName>
Fosamprenavir

> <Canonical_Smiles>
CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
36204

> <Molecular_Formula>
C25H36N3O9PS

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.19099

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    8.0410   -1.5410    0.0000 S   0  0
    5.4430   -0.0410    0.0000 S   0  0
    3.6640    0.0520    0.0000 S   0  0
   10.6210    0.6720    0.0000 O   0  0
    7.1750    1.9590    0.0000 O   0  0
    8.9070    1.9590    0.0000 O   0  0
   11.8480   -0.5310    0.0000 O   0  0
    8.9070   -0.0410    0.0000 N   0  0
   10.6210   -1.7530    0.0000 N   0  0
   13.2600   -1.9480    0.0000 N   0  0
   13.6200   -1.0160    0.0000 N   0  0
    4.4730    1.4540    0.0000 N   0  0
   14.8760   -2.0360    0.0000 N   0  0
   14.6190   -1.0700    0.0000 N   0  0
    3.4940    1.6620    0.0000 N   0  0
    8.9070   -1.0410    0.0000 C   0  0
    9.9160   -1.0450    0.0000 C   0  0  1  0  0  0
    9.9160   -0.0370    0.0000 C   0  0
    8.0410    0.4590    0.0000 C   0  0
    7.1750   -0.0410    0.0000 C   0  0
    7.1750   -1.0410    0.0000 C   0  0
    6.3090    0.4590    0.0000 C   0  0
    8.0410    1.4590    0.0000 C   0  0
   11.5880   -1.4970    0.0000 C   0  0
   12.2930   -2.2050    0.0000 C   0  0
    4.5770    0.4590    0.0000 C   0  0
   14.0360   -2.5790    0.0000 C   0  0
    2.9940    0.7960    0.0000 C   0  0
    2.0000    0.6910    0.0000 C   0  0
  1 16  1  0
  1 21  1  0
  2 22  1  0
  2 26  1  0
  3 26  1  0
  3 28  1  0
  4 18  2  0
  5 23  1  0
  6 23  2  0
  7 24  2  0
  8 16  1  0
  8 18  1  0
  8 19  1  0
 17  9  1  1
  9 24  1  0
 10 11  1  0
 10 25  1  0
 10 27  1  0
 11 14  2  0
 12 15  1  0
 12 26  2  0
 13 14  1  0
 13 27  2  0
 15 28  2  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 20 22  1  0
 24 25  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01327

> <Synonyms>
Cefazolin

> <Origin>
Drug

> <PreferredName>
Cefazolin

> <Canonical_Smiles>
Cc1nnc(SCC2=C(N3C(SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1

> <MMDid>
36205

> <Molecular_Formula>
C14H14N8O4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.030015

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    8.6170   -1.0250    0.0000 S   0  0
    6.0180    0.4750    0.0000 S   0  0
    3.0800   -0.7190    0.0000 S   0  0
   11.1960    1.1870    0.0000 O   0  0
    7.7510    2.4750    0.0000 O   0  0
   12.4240   -0.0160    0.0000 O   0  0
    9.4830    2.4750    0.0000 O   0  0
   12.6080   -2.6550    0.0000 O   0  0
    2.1290   -1.0280    0.0000 O   0  0
    2.7710    0.2320    0.0000 O   0  0
    3.3890   -1.6700    0.0000 O   0  0
    9.4830    0.4750    0.0000 N   0  0
   11.1960   -1.2380    0.0000 N   0  0
    4.2390    0.5680    0.0000 N   0  0
    5.0480    1.9690    0.0000 N   0  0
    3.5700    1.3110    0.0000 N   0  0
    4.0700    2.1770    0.0000 N   0  0
    9.4830   -0.5250    0.0000 C   0  0  1  0  0  0
   10.4910   -0.5300    0.0000 C   0  0  1  0  0  0
   10.4910    0.4790    0.0000 C   0  0
    8.6170    0.9750    0.0000 C   0  0
    7.7510    0.4750    0.0000 C   0  0
    7.7510   -0.5250    0.0000 C   0  0
    6.8840    0.9750    0.0000 C   0  0
   12.1630   -0.9810    0.0000 C   0  0
    8.6170    1.9750    0.0000 C   0  0
   12.8690   -1.6900    0.0000 C   0  0
   13.8350   -1.4330    0.0000 C   0  0
    5.1520    0.9750    0.0000 C   0  0
   14.0960   -0.4680    0.0000 C   0  0
   14.5410   -2.1420    0.0000 C   0  0
    4.0310   -0.4100    0.0000 C   0  0
   15.0620   -0.2110    0.0000 C   0  0
   15.5070   -1.8850    0.0000 C   0  0
   15.7680   -0.9190    0.0000 C   0  0
 18  1  1  1
  1 23  1  0
  2 24  1  0
  2 29  1  0
  3  9  1  0
  3 10  2  0
  3 11  2  0
  3 32  1  0
  4 20  2  0
  5 26  1  0
  6 25  2  0
  7 26  2  0
  8 27  1  0
 12 18  1  0
 12 20  1  0
 12 21  1  0
 19 13  1  1
 13 25  1  0
 14 16  1  0
 14 29  1  0
 14 32  1  0
 15 17  1  0
 15 29  2  0
 16 17  2  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 22 24  1  0
 25 27  1  0
 27 28  1  0
 28 30  2  0
 28 31  1  0
 30 33  1  0
 31 34  2  0
 33 35  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01328

> <Synonyms>
Cefonicid

> <Origin>
Drug

> <PreferredName>
Cefonicid

> <Canonical_Smiles>
OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)c4ccccc4

> <MMDid>
36206

> <Molecular_Formula>
C18H18N6O8S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.034827

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    7.0470    1.3940    0.0000 S   0  0
    4.4490    2.8940    0.0000 S   0  0
    9.6270    3.6070    0.0000 O   0  0
   10.8540    2.4040    0.0000 O   0  0
    6.1810    4.8940    0.0000 O   0  0
    7.9130    4.8940    0.0000 O   0  0
   12.7100   -0.6870    0.0000 O   0  0
    9.8110   -1.4580    0.0000 O   0  0
    9.2890   -3.3890    0.0000 O   0  0
   15.1650    1.7570    0.0000 O   0  0
    7.9130    2.8940    0.0000 N   0  0
    9.6270    1.1820    0.0000 N   0  0
   11.0380   -0.2360    0.0000 N   0  0
   11.4830   -1.9100    0.0000 N   0  0
   10.9610   -3.8400    0.0000 N   0  0
    2.6690    2.9880    0.0000 N   0  0
    3.4780    4.3890    0.0000 N   0  0
    2.0000    3.7310    0.0000 N   0  0
    2.5000    4.5970    0.0000 N   0  0
    7.9130    1.8940    0.0000 C   0  0  1  0  0  0
    8.9210    1.8900    0.0000 C   0  0  1  0  0  0
    8.9210    2.8980    0.0000 C   0  0
    7.0470    3.3940    0.0000 C   0  0
    6.1810    2.8940    0.0000 C   0  0
    6.1810    1.8940    0.0000 C   0  0
   10.5930    1.4380    0.0000 C   0  0
    5.3150    3.3940    0.0000 C   0  0
   11.2990    0.7300    0.0000 C   0  0
    7.0470    4.3940    0.0000 C   0  0
   12.2650    0.9870    0.0000 C   0  0
   11.7440   -0.9440    0.0000 C   0  0
   12.1880   -2.6180    0.0000 C   0  0
   11.9280   -3.5840    0.0000 C   0  0
   12.5260    1.9520    0.0000 C   0  0
   12.9710    0.2780    0.0000 C   0  0
   10.5160   -2.1660    0.0000 C   0  0
   10.2560   -3.1320    0.0000 C   0  0
    3.5830    3.3940    0.0000 C   0  0
   10.7000   -4.8060    0.0000 C   0  0
   13.4930    2.2090    0.0000 C   0  0
   13.9370    0.5350    0.0000 C   0  0
   14.1980    1.5000    0.0000 C   0  0
   11.4060   -5.5140    0.0000 C   0  0
    2.4610    2.0090    0.0000 C   0  0
 20  1  1  1
  1 25  1  0
  2 27  1  0
  2 38  1  0
  3 22  2  0
  4 26  2  0
  5 29  1  0
  6 29  2  0
  7 31  2  0
  8 36  2  0
  9 37  2  0
 10 42  1  0
 11 20  1  0
 11 22  1  0
 11 23  1  0
 21 12  1  1
 12 26  1  0
 13 28  1  0
 13 31  1  0
 14 31  1  0
 14 32  1  0
 14 36  1  0
 15 33  1  0
 15 37  1  0
 15 39  1  0
 16 18  1  0
 16 38  1  0
 16 44  1  0
 17 19  1  0
 17 38  2  0
 18 19  2  0
 20 21  1  0
 21 22  1  0
 23 24  2  0
 23 29  1  0
 24 25  1  0
 24 27  1  0
 26 28  1  0
 28 30  1  0
 30 34  2  0
 30 35  1  0
 32 33  1  0
 34 40  1  0
 35 41  2  0
 36 37  1  0
 39 43  1  0
 40 42  2  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01329

> <Synonyms>
Cefoperazone

> <Origin>
Drug

> <PreferredName>
Cefoperazone

> <Canonical_Smiles>
CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O

> <MMDid>
36207

> <Molecular_Formula>
C25H27N9O8S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.142403

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    7.0470   -1.0040    0.0000 S   0  0
    4.4490    0.4960    0.0000 S   0  0
   12.1280   -0.6740    0.0000 S   0  0
   12.1250   -2.0880    0.0000 S   0  0
    8.9190   -1.5080    0.0000 O   0  0
    9.6270    1.2090    0.0000 O   0  0
    6.1810    2.4960    0.0000 O   0  0
    9.9180   -2.2420    0.0000 O   0  0
    7.9130    2.4960    0.0000 O   0  0
   15.3320   -2.2530    0.0000 O   0  0
   13.8370    0.3480    0.0000 O   0  0
   13.8300   -3.1160    0.0000 O   0  0
    7.9130    0.4960    0.0000 N   0  0
    9.9210   -0.5100    0.0000 N   0  0
    2.6690    0.5890    0.0000 N   0  0
    3.4780    1.9910    0.0000 N   0  0
    2.0000    1.3330    0.0000 N   0  0
    2.5000    2.1990    0.0000 N   0  0
   15.3350   -0.5210    0.0000 N   0  0
    8.9210   -0.5080    0.0000 C   0  0  2  0  0  0
    7.9130   -0.5040    0.0000 C   0  0
    8.9210    0.5000    0.0000 C   0  0
    7.0470    0.9960    0.0000 C   0  0
    6.1810    0.4960    0.0000 C   0  0
    6.1810   -0.5040    0.0000 C   0  0
   10.4190   -1.3770    0.0000 C   0  0
    5.3150    0.9960    0.0000 C   0  0
    7.0470    1.9960    0.0000 C   0  0
    8.0520   -2.0060    0.0000 C   0  0
   11.4190   -1.3790    0.0000 C   0  0
   12.8340   -1.3820    0.0000 C   0  0
    3.5830    0.9960    0.0000 C   0  0
   13.8340   -1.3840    0.0000 C   0  0
   14.3350   -0.5190    0.0000 C   0  0
   14.3320   -2.2510    0.0000 C   0  0
    2.4610   -0.3890    0.0000 C   0  0
  1 21  1  0
  1 25  1  0
  2 27  1  0
  2 32  1  0
  3 30  1  0
  3 31  1  0
  4 30  1  0
  4 31  1  0
 20  5  1  6
  5 29  1  0
  6 22  2  0
  7 28  1  0
  8 26  2  0
  9 28  2  0
 10 35  1  0
 11 34  2  0
 12 35  2  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
 20 14  1  1
 14 26  1  0
 15 17  1  0
 15 32  1  0
 15 36  1  0
 16 18  1  0
 16 32  2  0
 17 18  2  0
 19 34  1  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 24 27  1  0
 26 30  1  0
 31 33  2  0
 33 34  1  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01330

> <Synonyms>
Cefotetan

> <Origin>
Drug

> <PreferredName>
Cefotetan

> <Canonical_Smiles>
CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)C3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
36208

> <Molecular_Formula>
C17H17N7O8S4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.002147

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
    0.7560    1.2600    0.0000 C   0  0
    1.1960    0.5620    0.0000 O   0  0
    0.8110   -0.1670    0.0000 C   0  0
    1.5410    0.2180    0.0000 N   0  0
    1.5720    1.0420    0.0000 C   0  0
    0.8740    1.4810    0.0000 O   0  0
    2.3020    1.4270    0.0000 C   0  0
    2.3330    2.2510    0.0000 C   0  0
    3.0190    2.7100    0.0000 S   0  0
    2.7940    3.5040    0.0000 C   0  0
    1.9700    3.5360    0.0000 C   0  0
    1.6850    2.7610    0.0000 C   0  0
   -0.0140   -0.1670    0.0000 C   0  0
   -0.7280    0.2450    0.0000 S   0  0
   -1.4430   -0.1670    0.0000 C   0  0
   -1.4430   -0.9920    0.0000 C   0  0
   -0.7280   -1.4050    0.0000 C   0  0
   -0.0140   -0.9920    0.0000 N   0  0
    0.8110   -0.9920    0.0000 C   0  0
    1.3940   -1.5760    0.0000 O   0  0
   -0.7280   -2.2300    0.0000 C   0  0
   -0.0140   -2.6420    0.0000 O   0  0
   -1.4430   -2.6420    0.0000 O   0  0
   -2.1570   -1.4050    0.0000 C   0  0
   -2.8720   -0.9920    0.0000 O   0  0
   -3.5860   -1.4050    0.0000 C   0  0
   -3.5860   -2.2300    0.0000 N   0  0
   -4.3010   -0.9920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 13  1  0
  3 19  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 12  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01331

> <Synonyms>
Cefoxitin

> <Origin>
Drug

> <PreferredName>
Cefoxitin

> <Canonical_Smiles>
COC1(NC(=O)Cc2cccs2)C3SCC(=C(N3C1=O)C(=O)O)COC(=O)N

> <MMDid>
36209

> <Molecular_Formula>
C16H17N3O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.050794

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
    5.8560   13.1860    0.0000 Br  0  5
    5.8560   10.6530    0.0000 Br  0  5
    8.6030    6.3420    0.0000 O   0  0
    1.9530    2.0350    0.0000 O   0  0
    6.9570    6.8800    0.0000 O   0  0
    2.8140    0.5320    0.0000 O   0  0
    9.8760    4.5870    0.0000 N   0  3
    1.9690    4.1260    0.0000 N   0  3
    7.3460    4.0870    0.0000 C   0  0  1  0  0  0
    6.4800    3.5870    0.0000 C   0  0  1  0  0  0
    5.6140    4.0870    0.0000 C   0  0  1  0  0  0
    7.3460    5.0870    0.0000 C   0  0  1  0  0  0
    4.7040    3.5800    0.0000 C   0  0  2  0  0  0
    4.6960    2.5390    0.0000 C   0  0  1  0  0  0
    8.8760    4.5870    0.0000 C   0  0  2  0  0  0
    8.2930    5.3920    0.0000 C   0  0  2  0  0  0
    8.2930    3.7820    0.0000 C   0  0
    5.6140    5.0870    0.0000 C   0  0
    6.4800    5.5870    0.0000 C   0  0
    6.4960    2.5460    0.0000 C   0  0
    3.7780    4.1440    0.0000 C   0  0
    5.5980    2.0180    0.0000 C   0  0
    2.8300    3.6160    0.0000 C   0  0  1  0  0  0
    3.7610    1.9890    0.0000 C   0  0
    7.3460    6.0870    0.0000 C   0  0
    2.8210    2.5310    0.0000 C   0  0  2  0  0  0
    4.7120    4.5800    0.0000 C   0  0
   10.7420    4.0870    0.0000 C   0  0
    9.8760    5.5870    0.0000 C   0  0
    9.3760    3.7210    0.0000 C   0  0
    0.9700    4.1380    0.0000 C   0  0
    2.4790    4.9870    0.0000 C   0  0
   11.6080    4.5870    0.0000 C   0  0
   10.7420    6.0870    0.0000 C   0  0
    1.9580    3.1260    0.0000 C   0  0
   11.6080    5.5870    0.0000 C   0  0
    0.4800    5.0100    0.0000 C   0  0
    1.9890    5.8580    0.0000 C   0  0
    0.9900    5.8700    0.0000 C   0  0
    7.9350    7.0870    0.0000 C   0  0
    1.9490    1.0350    0.0000 C   0  0
    8.2460    8.0370    0.0000 C   0  0
    1.0820    0.5380    0.0000 C   0  0
 16  3  1  1
  3 40  1  0
 26  4  1  6
  4 41  1  0
  5 40  2  0
  6 41  2  0
  7 15  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 23  8  1  1
  8 31  1  0
  8 32  1  0
  8 35  1  0
  9 10  1  0
  9 12  1  0
  9 17  1  1
 10 11  1  0
 10 20  1  6
 11 13  1  0
 11 18  1  1
 12 16  1  0
 12 19  1  6
 12 25  1  1
 13 14  1  0
 13 21  1  6
 13 27  1  1
 14 22  1  1
 14 24  1  0
 15 16  1  0
 15 17  1  1
 18 19  1  0
 20 22  1  0
 23 21  1  0
 23 26  1  0
 24 26  1  0
 28 33  1  0
 29 34  1  0
 31 37  1  0
 32 38  1  0
 33 36  1  0
 34 36  1  0
 37 39  1  0
 38 39  1  0
 40 42  1  0
 41 43  1  0
M  CHG  4   1  -1   2  -1   7   1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01337

> <Synonyms>
Pancuronium

> <Origin>
Drug

> <PreferredName>
Pancuronium

> <Canonical_Smiles>
[Br-].[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1[N+]6(C)CCCCC6

> <MMDid>
36210

> <Molecular_Formula>
C35H60Br2N2O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.2919832

$$$$

  SciTegic01210910592D

 41 45  0  0  1  0            999 V2000
    6.0420   10.6540    0.0000 Br  0  5
    8.9750    6.3420    0.0000 O   0  0
    2.3250    2.0350    0.0000 O   0  0
    7.3290    6.8800    0.0000 O   0  0
    3.1850    0.5320    0.0000 O   0  0
   10.2480    4.5870    0.0000 N   0  3
    2.3410    4.1260    0.0000 N   0  0
    7.7180    4.0870    0.0000 C   0  0  2  0  0  0
    7.7180    5.0870    0.0000 C   0  0  1  0  0  0
    6.8520    3.5870    0.0000 C   0  0  1  0  0  0
    5.9860    4.0870    0.0000 C   0  0  1  0  0  0
    5.0760    3.5800    0.0000 C   0  0  2  0  0  0
    9.2480    4.5870    0.0000 C   0  0  2  0  0  0
    8.6640    5.3920    0.0000 C   0  0  2  0  0  0
    8.6640    3.7820    0.0000 C   0  0
    5.0680    2.5390    0.0000 C   0  0  1  0  0  0
    6.8520    5.5870    0.0000 C   0  0
    5.9860    5.0870    0.0000 C   0  0
    6.8680    2.5460    0.0000 C   0  0
    5.9700    2.0180    0.0000 C   0  0
    4.1490    4.1440    0.0000 C   0  0
    7.7180    6.0870    0.0000 C   0  0
    4.1330    1.9890    0.0000 C   0  0
    3.2010    3.6160    0.0000 C   0  0  1  0  0  0
    5.0840    4.5800    0.0000 C   0  0
    3.1930    2.5310    0.0000 C   0  0  1  0  0  0
   10.2480    5.5870    0.0000 C   0  0
   11.1140    4.0870    0.0000 C   0  0
    9.7480    3.7210    0.0000 C   0  0
   11.1140    6.0870    0.0000 C   0  0
   11.9800    4.5870    0.0000 C   0  0
   11.9800    5.5870    0.0000 C   0  0
    1.4700    3.6360    0.0000 C   0  0
    2.3530    5.1260    0.0000 C   0  0
    8.3070    7.0870    0.0000 C   0  0
    0.6090    4.1460    0.0000 C   0  0
    1.4930    5.6360    0.0000 C   0  0
    0.6210    5.1460    0.0000 C   0  0
    2.3210    1.0350    0.0000 C   0  0
    8.6180    8.0370    0.0000 C   0  0
    1.4530    0.5380    0.0000 C   0  0
 14  2  1  1
  2 35  1  0
 26  3  1  6
  3 39  1  0
  4 35  2  0
  5 39  2  0
  6 13  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 24  7  1  1
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 10  1  0
  8 15  1  1
  9 14  1  0
  9 17  1  6
  9 22  1  1
 10 11  1  0
 10 19  1  6
 11 12  1  0
 11 18  1  1
 12 16  1  0
 12 21  1  6
 12 25  1  1
 13 14  1  0
 13 15  1  1
 16 20  1  1
 16 23  1  0
 17 18  1  0
 19 20  1  0
 21 24  1  0
 23 26  1  0
 24 26  1  0
 27 30  1  0
 28 31  1  0
 30 32  1  0
 31 32  1  0
 33 36  1  0
 34 37  1  0
 35 40  1  0
 36 38  1  0
 37 38  1  0
 39 41  1  0
M  CHG  2   1  -1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01339

> <Synonyms>
Vecuronium

> <Origin>
Drug

> <PreferredName>
Vecuronium

> <Canonical_Smiles>
[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6

> <MMDid>
36211

> <Molecular_Formula>
C34H57BrN2O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.3501706

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
    7.1430    2.5300    0.0000 O   0  0
    6.5460    0.2620    0.0000 O   0  0
    7.2790    1.8320    0.0000 O   0  0
    9.1230    6.4850    0.0000 O   0  0
    9.5080    4.7960    0.0000 O   0  0
    0.5370    4.7530    0.0000 O   0  0
    4.5590    3.1540    0.0000 N   0  0
    5.4600    2.7200    0.0000 N   0  0
    7.5580    4.3510    0.0000 N   0  0
    5.5540    1.6820    0.0000 C   0  0  1  0  0  0
    6.5830    4.1280    0.0000 C   0  0  1  0  0  0
    3.6890    2.5800    0.0000 C   0  0
    4.3360    4.1280    0.0000 C   0  0
    4.6980    1.0890    0.0000 C   0  0
    5.9600    4.9100    0.0000 C   0  0
    3.7590    1.5410    0.0000 C   0  0
    4.9600    4.9100    0.0000 C   0  0
    6.3610    3.1540    0.0000 C   0  0
    7.8530    5.3060    0.0000 C   0  0  1  0  0  0
    6.4600    1.2590    0.0000 C   0  0
    7.1730    6.0400    0.0000 C   0  0
    7.4680    6.9950    0.0000 C   0  0
    8.8280    5.5290    0.0000 C   0  0
    6.7870    7.7280    0.0000 C   0  0
    5.8120    7.5060    0.0000 C   0  0
    7.0820    8.6840    0.0000 C   0  0
   10.0980    6.7070    0.0000 C   0  0
    5.1320    8.2390    0.0000 C   0  0
    6.4020    9.4170    0.0000 C   0  0
   10.3920    7.6630    0.0000 C   0  0
    5.4270    9.1940    0.0000 C   0  0
  1 18  2  0
  2 20  1  0
  3 20  2  0
  4 23  1  0
  4 27  1  0
  5 23  2  0
  7  8  1  0
  7 12  1  0
  7 13  1  0
  8 10  1  0
  8 18  1  0
 11  9  1  6
  9 19  1  0
 10 14  1  0
 10 20  1  6
 11 15  1  0
 11 18  1  0
 12 16  1  0
 13 17  1  0
 14 16  1  0
 15 17  1  0
 19 21  1  1
 19 23  1  0
 21 22  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 27 30  1  0
 28 31  2  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01340

> <Synonyms>
Cilazapril

> <Origin>
Drug

> <PreferredName>
Cilazapril

> <Canonical_Smiles>
O.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O

> <MMDid>
36212

> <Molecular_Formula>
C22H33N3O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.236937

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    6.5010    5.1200    0.0000 Ca  0  2
    5.6350    3.6200    0.0000 S   0  0
    5.6350    4.6200    0.0000 O   0  0
    4.6350    3.6200    0.0000 O   0  0
    6.6350    3.6200    0.0000 O   0  5
    5.6350    2.6200    0.0000 C   0  0
    4.7690    2.1200    0.0000 C   0  0
    6.5010    2.1200    0.0000 C   0  0
    4.7690    1.1200    0.0000 C   0  0
    6.5010    1.1200    0.0000 C   0  0
    5.6350    0.6200    0.0000 C   0  0
    3.9030    2.6200    0.0000 C   0  0
    3.0370    2.1200    0.0000 C   0  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 12  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
 12 13  2  0
M  CHG  2   1   2   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01344

> <Synonyms>
Polystyrene sulfonate

> <Origin>
Drug

> <PreferredName>
Polystyrene sulfonate

> <Canonical_Smiles>
[Ca+2].[O-]S(=O)(=O)c1ccccc1C=C

> <MMDid>
36213

> <Molecular_Formula>
C8H7CaO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
222.9747312

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
   10.2120    2.5200    0.0000 Br  0  0
   11.9850   -1.8330    0.0000 S   0  0
   13.3510   -2.1990    0.0000 F   0  0
   11.6190   -3.1990    0.0000 F   0  0
   12.9850   -3.5650    0.0000 F   0  0
    5.1120    3.3190    0.0000 O   0  0
    9.9010   -0.0400    0.0000 O   0  0
   12.8510   -1.3330    0.0000 O   0  0
   11.1190   -2.3330    0.0000 O   0  0
    5.4910    1.2650    0.0000 N   0  0
    4.4080    0.0620    0.0000 N   0  0
    3.4180    2.9590    0.0000 N   0  0
   11.4850   -0.9670    0.0000 N   0  0
    2.9140    1.0330    0.0000 C   0  0
    2.0000    0.6260    0.0000 C   0  0
    2.1040    1.6210    0.0000 C   0  0
    3.9080    0.9280    0.0000 C   0  0
    4.5770    1.6720    0.0000 C   0  0
    5.3860    0.2700    0.0000 C   0  0
    6.3570    1.7650    0.0000 C   0  0
    6.1290   -0.3990    0.0000 C   0  0
    4.3690    2.6500    0.0000 C   0  0
    7.2230    1.2650    0.0000 C   0  0
    5.9210   -1.3770    0.0000 C   0  0
    8.0890    1.7650    0.0000 C   0  0
    7.2230    0.2650    0.0000 C   0  0
    8.9550    1.2650    0.0000 C   0  0
    8.9550    0.2650    0.0000 C   0  0
    8.0890   -0.2350    0.0000 C   0  0
    9.9010    1.5700    0.0000 C   0  0
   10.4850    0.7650    0.0000 C   0  0
   11.4850    0.7650    0.0000 C   0  0
   11.9850   -0.1010    0.0000 C   0  0
   11.9850    1.6310    0.0000 C   0  0
   12.9850   -0.1010    0.0000 C   0  0
   12.9850    1.6310    0.0000 C   0  0
   13.4850    0.7650    0.0000 C   0  0
   12.4850   -2.6990    0.0000 C   0  0
  1 30  1  0
  2  8  2  0
  2  9  2  0
  2 13  1  0
  2 38  1  0
  3 38  1  0
  4 38  1  0
  5 38  1  0
  6 22  2  0
  7 28  1  0
  7 31  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
 11 17  1  0
 11 19  2  0
 12 22  1  0
 13 33  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 16  1  0
 17 18  2  0
 18 22  1  0
 19 21  1  0
 20 23  1  0
 21 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 29  2  0
 27 28  2  0
 27 30  1  0
 28 29  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01347

> <Synonyms>
Saprisartan

> <Origin>
Drug

> <PreferredName>
Saprisartan

> <Canonical_Smiles>
CCc1nc(C2CC2)c(C(=O)N)n1Cc3ccc4oc(c(Br)c4c3)c5ccccc5NS(=O)(=O)C(F)(F)F

> <MMDid>
36214

> <Molecular_Formula>
C25H22BrF3N4O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.0497242

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    8.0650   -2.1540    0.0000 S   0  0
    9.6830   -2.1540    0.0000 S   0  0
    8.1930    1.6960    0.0000 O   0  0
   10.9560    0.6780    0.0000 O   0  0
    9.5550    1.6960    0.0000 O   0  0
    3.6270    2.0860    0.0000 O   0  0
    5.0280    3.1050    0.0000 O   0  0
    8.3740   -0.0270    0.0000 N   0  0
    6.2040    1.4870    0.0000 N   0  0
    8.8740   -1.5660    0.0000 C   0  0
    9.6830   -0.9780    0.0000 C   0  0
    9.3740   -0.0270    0.0000 C   0  0  1  0  0  0
    8.0650   -0.9780    0.0000 C   0  0
    7.7860    0.7820    0.0000 C   0  0
    8.3740   -3.1050    0.0000 C   0  0
    9.3740   -3.1050    0.0000 C   0  0
    9.9620    0.7820    0.0000 C   0  0
    6.7920    0.6780    0.0000 C   0  0  2  0  0  0
    5.2090    1.3820    0.0000 C   0  0  1  0  0  0
    6.3850   -0.2360    0.0000 C   0  0
    4.8020    0.4680    0.0000 C   0  0
    3.8080    0.3640    0.0000 C   0  0
    4.6220    2.1910    0.0000 C   0  0
    3.4010   -0.5500    0.0000 C   0  0
    2.4070   -0.6540    0.0000 C   0  0
    3.9890   -1.3590    0.0000 C   0  0
    3.0390    2.8960    0.0000 C   0  0
    2.0000   -1.5680    0.0000 C   0  0
    3.5820   -2.2720    0.0000 C   0  0
    2.5880   -2.3770    0.0000 C   0  0
    2.0450    2.7910    0.0000 C   0  0
  1 10  1  0
  1 15  1  0
  2 10  1  0
  2 16  1  0
  3 14  2  0
  4 17  1  0
  5 17  2  0
  6 23  1  0
  6 27  1  0
  7 23  2  0
  8 12  1  0
  8 13  1  0
  8 14  1  0
  9 18  1  0
  9 19  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 12 17  1  6
 14 18  1  0
 15 16  1  0
 18 20  1  6
 19 21  1  1
 19 23  1  0
 21 22  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 27 31  1  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01348

> <Synonyms>
Spirapril

> <Origin>
Drug

> <PreferredName>
Spirapril

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3

> <MMDid>
36215

> <Molecular_Formula>
C22H30N2O5S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.159615

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    4.3250   -1.3060    0.0000 O   0  0
    6.0570    1.6940    0.0000 O   0  0
    7.7890   -1.3060    0.0000 O   0  0
    6.0570   -1.3060    0.0000 N   0  0
    6.9230    0.1940    0.0000 N   0  0
    5.1910    0.1940    0.0000 C   0  0
    4.1910    0.1940    0.0000 C   0  0
    3.7570    1.0950    0.0000 C   0  0
    2.7820    1.3180    0.0000 C   0  0
    4.6910    1.0600    0.0000 C   0  0
    2.0000    0.6940    0.0000 C   0  0
    2.0000   -0.3060    0.0000 C   0  0
    3.7570   -0.7070    0.0000 C   0  0
    2.7820   -0.9300    0.0000 C   0  0
    5.1910   -0.8060    0.0000 C   0  0
    6.0570    0.6940    0.0000 C   0  0
    5.1910    1.9260    0.0000 C   0  0
    6.9230   -0.8060    0.0000 C   0  0
  1 15  2  0
  2 16  2  0
  3 18  2  0
  4 15  1  0
  4 18  1  0
  5 16  1  0
  5 18  1  0
  6  7  1  0
  6 10  1  0
  6 15  1  0
  6 16  1  0
  7  8  1  0
  7 13  2  0
  8  9  1  0
  9 11  1  0
 10 17  1  0
 11 12  1  0
 12 14  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01354

> <Synonyms>
Heptabarbital

> <Origin>
Drug

> <PreferredName>
Heptabarbital

> <Canonical_Smiles>
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2

> <MMDid>
36216

> <Molecular_Formula>
C13H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.131743

$$$$

  SciTegic01210910592D

  1  0  0  0  0  0            999 V2000
    2.0000    0.0000    0.0000 Li  0  3
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01356

> <Synonyms>
Lithium

> <Origin>
Drug

> <PreferredName>
Lithium

> <Canonical_Smiles>
[Li+]

> <MMDid>
36217

> <Molecular_Formula>
Li

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
1

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
7.016553

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    7.1960   -0.2690    0.0000 O   0  0
    5.4640    0.7310    0.0000 O   0  0
    3.7320   -0.2690    0.0000 N   0  0
    8.9280    0.7310    0.0000 C   0  0
    9.7370    1.3180    0.0000 C   0  0
    8.1190    1.3180    0.0000 C   0  0
    9.4280    2.2690    0.0000 C   0  0
    8.4280    2.2690    0.0000 C   0  0
    8.9280   -0.2690    0.0000 C   0  0
    8.0620   -0.7690    0.0000 C   0  0
    9.7940   -0.7690    0.0000 C   0  0
    2.8660   -0.7690    0.0000 C   0  0
    5.4640   -0.2690    0.0000 C   0  0  1  0  0  0
    4.5980   -0.7690    0.0000 C   0  0
    6.3300   -0.7690    0.0000 C   0  0
    8.0620   -1.7690    0.0000 C   0  0
    9.7940   -1.7690    0.0000 C   0  0
    3.3660   -1.6350    0.0000 C   0  0
    2.3660    0.0970    0.0000 C   0  0
    2.0000   -1.2690    0.0000 C   0  0
    8.9280   -2.2690    0.0000 C   0  0
  1 10  1  0
  1 15  1  0
 13  2  1  6
  3 12  1  0
  3 14  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 12 19  1  0
 12 20  1  0
 13 14  1  0
 13 15  1  0
 16 21  2  0
 17 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01359

> <Synonyms>
Penbutolol

> <Origin>
Drug

> <PreferredName>
Penbutolol

> <Canonical_Smiles>
CC(C)(C)NC[C@H](O)COc1ccccc1C2CCCC2

> <MMDid>
36218

> <Molecular_Formula>
C18H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.219829

$$$$

  SciTegic01210910592D

 34 34  0  0  1  0            999 V2000
    4.2690    1.0000    0.0000 I   0  0
    7.7330    1.0000    0.0000 I   0  0
    6.0010   -2.0000    0.0000 I   0  0
    6.0010    4.0000    0.0000 O   0  0
    7.7330    5.0000    0.0000 O   0  0
    4.2690    2.0000    0.0000 O   0  0
    7.7330   -4.0000    0.0000 O   0  0
    4.2690   -4.0000    0.0000 O   0  0
    8.5990   -0.5000    0.0000 O   0  0
    3.4030   -0.5000    0.0000 O   0  0
    9.4650   -5.0000    0.0000 O   0  0
    2.5370   -5.0000    0.0000 O   0  0
    6.0010    2.0000    0.0000 N   0  0
    7.7330   -2.0000    0.0000 N   0  0
    4.2690   -2.0000    0.0000 N   0  0
    6.8670    2.5000    0.0000 C   0  0
    6.0010    1.0000    0.0000 C   0  0
    6.8670    3.5000    0.0000 C   0  0
    5.1350    0.5000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
    6.8670   -0.5000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    7.7330    4.0000    0.0000 C   0  0
    5.1350    2.5000    0.0000 C   0  0
    7.7330   -1.0000    0.0000 C   0  0
    4.2690   -1.0000    0.0000 C   0  0
    8.5990   -2.5000    0.0000 C   0  0
    3.4030   -2.5000    0.0000 C   0  0
    8.5990   -3.5000    0.0000 C   0  0
    3.4030   -3.5000    0.0000 C   0  0
    5.1350    3.5000    0.0000 C   0  0
    9.4650   -4.0000    0.0000 C   0  0
    2.5370   -4.0000    0.0000 C   0  0
  1 19  1  0
  2 20  1  0
  3 23  1  0
  4 18  1  0
  5 24  1  0
  6 25  2  0
  7 30  1  0
  8 31  1  0
  9 26  2  0
 10 27  2  0
 11 33  1  0
 12 34  1  0
 13 16  1  0
 13 17  1  0
 13 25  1  0
 14 26  1  0
 14 28  1  0
 15 27  1  0
 15 29  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 24  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 21 27  1  0
 22 23  1  0
 22 26  1  0
 25 32  1  0
 28 30  1  0
 29 31  1  0
 30 33  1  0
 31 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01362

> <Synonyms>
Iohexol

> <Origin>
Drug

> <PreferredName>
Iohexol

> <Canonical_Smiles>
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

> <MMDid>
36219

> <Molecular_Formula>
C19H26I3N3O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.880311

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    5.4640    1.1550    0.0000 O   0  0
    4.5980   -3.3450    0.0000 O   0  0
    8.1280   -2.3690    0.0000 O   0  0
    3.7320    2.1550    0.0000 N   0  0
    6.3580   -2.3800    0.0000 N   0  0
    3.7320    1.1550    0.0000 C   0  0  2  0  0  0
    4.5980    0.6550    0.0000 C   0  0  1  0  0  0
    2.8660    0.6550    0.0000 C   0  0
    4.5980   -0.3450    0.0000 C   0  0
    2.8660    2.6550    0.0000 C   0  0
    5.4640   -0.8450    0.0000 C   0  0
    2.0000    1.1550    0.0000 C   0  0
    3.7320   -0.8450    0.0000 C   0  0
    5.4640   -1.8450    0.0000 C   0  0
    2.8660    3.6550    0.0000 C   0  0
    2.0000    2.1550    0.0000 C   0  0
    4.5980   -2.3450    0.0000 C   0  0
    6.3580   -0.3100    0.0000 C   0  0
    3.7320   -1.8450    0.0000 C   0  0
    7.2640   -0.8240    0.0000 C   0  0
    7.2640   -1.8660    0.0000 C   0  0
  7  1  1  6
  2 17  1  0
  3 21  2  0
  4  6  1  0
  4 10  1  0
  5 14  1  0
  5 21  1  0
  6  7  1  0
  6  8  1  6
  7  9  1  0
  8 12  1  0
  9 11  2  0
  9 13  1  0
 10 15  1  0
 10 16  1  0
 11 14  1  0
 11 18  1  0
 13 19  2  0
 14 17  2  0
 17 19  1  0
 18 20  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01366

> <Synonyms>
Procaterol

> <Origin>
Drug

> <PreferredName>
Procaterol

> <Canonical_Smiles>
CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2NC(=O)C=Cc12

> <MMDid>
36220

> <Molecular_Formula>
C16H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.163043

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    4.9890    0.0290    0.0000 N   0  0
    4.6780   -0.9210    0.0000 C   0  0  2  0  0  0
    5.2620   -1.7260    0.0000 C   0  0
    4.6780   -2.5310    0.0000 C   0  0
    3.7320   -1.2260    0.0000 C   0  0
    3.7320   -2.2260    0.0000 C   0  0
    2.8660   -0.7260    0.0000 C   0  0
    2.8660   -2.7260    0.0000 C   0  0
    5.9670    0.2360    0.0000 C   0  0
    2.0000   -1.2260    0.0000 C   0  0
    2.0000   -2.2260    0.0000 C   0  0
    6.2780    1.1860    0.0000 C   0  0
    6.5890    2.1370    0.0000 C   0  0
  2  1  1  6
  1  9  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  4  6  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7 10  2  0
  8 11  2  0
  9 12  1  0
 10 11  1  0
 12 13  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01367

> <Synonyms>
Rasagiline

> <Origin>
Drug

> <PreferredName>
Rasagiline

> <Canonical_Smiles>
C#CCN[C@@H]1CCc2ccccc12

> <MMDid>
36221

> <Molecular_Formula>
C12H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.104799

$$$$

  SciTegic01210910592D

121130  0  0  1  0            999 V2000
    4.6270   11.0900    0.0000 S   0  0
    4.7560   22.3820    0.0000 S   0  0
    4.6230    8.0420    0.0000 O   0  0
    9.0190   10.5660    0.0000 O   0  0
    7.2140    7.7240    0.0000 O   0  0
    3.8260   22.5940    0.0000 O   0  0
    5.5650   22.9690    0.0000 O   0  0
    4.1680   23.1900    0.0000 O   0  0
    8.9000    7.8920    0.0000 O   0  0
    3.4410   21.0010    0.0000 O   0  0
    6.6970   18.6360    0.0000 O   0  0
    7.9940    4.8590    0.0000 O   0  0
   12.4830    7.5660    0.0000 O   0  0
    6.4210    6.0660    0.0000 O   0  0
    9.9020   19.2870    0.0000 O   0  0
   10.1670    3.5450    0.0000 O   0  0
   12.7040   21.5480    0.0000 O   0  0
    5.5380   28.4380    0.0000 O   0  0
    7.2350    3.8540    0.0000 O   0  0
   13.1500   24.3690    0.0000 O   0  0
    6.9070    1.6420    0.0000 O   0  0
    2.0440   13.1730    0.0000 N   0  0
    7.2870    9.5660    0.0000 N   0  0
    5.8440   20.0340    0.0000 N   0  0
    9.0190    8.5660    0.0000 N   0  0
    8.1530    7.0660    0.0000 N   0  0
   11.6170    8.0660    0.0000 N   0  0
    2.2240   21.6130    0.0000 N   0  0
   11.3740    5.1180    0.0000 N   0  0
    9.2420   19.6980    0.0000 N   0  0
   10.6540   13.8470    0.0000 N   0  0
    8.9600    3.7040    0.0000 N   0  0
    7.0950   27.9300    0.0000 N   0  0
    9.4730    2.2870    0.0000 N   0  0
    3.0110   13.4280    0.0000 C   0  0
    3.7630   11.5930    0.0000 C   0  0  1  0  0  0
    1.2000   14.4130    0.0000 C   0  0
    4.0180   15.1560    0.0000 C   0  0
    2.7960   11.3380    0.0000 C   0  0
    0.6970   13.5490    0.0000 C   0  0
    3.1540   15.6600    0.0000 C   0  0
    4.6230   10.0900    0.0000 C   0  0
    5.4870    9.5870    0.0000 C   0  0  2  0  0  0
    6.3930   10.1010    0.0000 C   0  0
    5.4870    8.5450    0.0000 C   0  0
    7.2870    8.5660    0.0000 C   0  0
    6.3930    8.0310    0.0000 C   0  0
    8.1530   10.0660    0.0000 C   0  0
    8.1530    8.0660    0.0000 C   0  0
    9.0190    9.5660    0.0000 C   0  0  2  0  0  0
    5.3440   21.5720    0.0000 C   0  0  1  0  0  0
    5.0340   20.6210    0.0000 C   0  0  2  0  0  0
    6.3440   21.5720    0.0000 C   0  0
    6.6520   20.6210    0.0000 C   0  0
    9.9590    9.9080    0.0000 C   0  0
   10.7510    8.5660    0.0000 C   0  0  2  0  0  0
    3.9470   21.7940    0.0000 C   0  0
    9.8850    8.0660    0.0000 C   0  0
    4.2940   21.5240    0.0000 C   0  0
    7.2870    6.5660    0.0000 C   0  0  1  0  0  0
   10.9610    9.5380    0.0000 C   0  0
   10.1330   10.8930    0.0000 C   0  0
    8.1530    9.0660    0.0000 C   0  0
    6.9310   19.6080    0.0000 C   0  0
    3.0330   22.2000    0.0000 C   0  0
   11.9490    9.6410    0.0000 C   0  0
   12.3540    8.7330    0.0000 C   0  0
    3.6650   23.7500    0.0000 C   0  0  2  0  0  0
    8.2720    6.3920    0.0000 C   0  0
   11.6170    7.0660    0.0000 C   0  0
    7.2870    5.5660    0.0000 C   0  0
    2.6650   23.7500    0.0000 C   0  0
    8.0930   19.4930    0.0000 C   0  0
    3.8250   24.9070    0.0000 C   0  0  2  0  0  0
    9.3670   11.5360    0.0000 C   0  0
   11.0720   11.2350    0.0000 C   0  0
   11.1160    6.0840    0.0000 C   0  0  1  0  0  0
    2.3290   20.6180    0.0000 C   0  0
    1.3110   22.0190    0.0000 C   0  0
    8.9150    7.1580    0.0000 C   0  0
    8.6140    5.4530    0.0000 C   0  0
    9.5400   12.5200    0.0000 C   0  0
   11.2460   12.2200    0.0000 C   0  0
    2.1660   22.8840    0.0000 C   0  0
    2.1650   24.6160    0.0000 C   0  0
    2.8630   25.1780    0.0000 C   0  0
   11.9820    6.5840    0.0000 C   0  0
    8.9500   18.9780    0.0000 C   0  0
    8.9600    5.1180    0.0000 C   0  0  1  0  0  0
   10.4800   12.8620    0.0000 C   0  0
    4.2930   25.9770    0.0000 C   0  0
    9.6670    4.4110    0.0000 C   0  0  1  0  0  0
    1.5200   20.0300    0.0000 C   0  0
    0.5020   21.4320    0.0000 C   0  0
   10.6670    4.4110    0.0000 C   0  0
   10.2930   20.2080    0.0000 C   0  0
    9.9000    6.9850    0.0000 C   0  0
    9.5990    5.2790    0.0000 C   0  0
   12.8480    6.0840    0.0000 C   0  0
    8.5380    4.2110    0.0000 C   0  0
   10.2420    6.0450    0.0000 C   0  0
    5.0340   26.8790    0.0000 C   0  0
   11.1660   20.9830    0.0000 C   0  0
    9.8880   14.4900    0.0000 C   0  0
   11.5930   14.1890    0.0000 C   0  0
   11.7950   21.9670    0.0000 C   0  0
    5.9920   27.5470    0.0000 C   0  0
    8.0540    3.2810    0.0000 C   0  0
   12.1340   23.0840    0.0000 C   0  0
   12.1570   24.2510    0.0000 C   0  0  1  0  0  0
    8.4770    2.3750    0.0000 C   0  0
    8.2600   27.9980    0.0000 C   0  0
   11.8630   25.3810    0.0000 C   0  0
    7.9030    1.5550    0.0000 C   0  0
    9.4010   27.7480    0.0000 C   0  0
   11.2720   26.3880    0.0000 C   0  0
   10.4310   27.1980    0.0000 C   0  0
    8.3260    0.6490    0.0000 C   0  0
    9.8950    1.3810    0.0000 C   0  0
   12.0580   27.0080    0.0000 C   0  0
    9.3220    0.5620    0.0000 C   0  0
 36  1  1  6
  1 42  1  0
  2  7  2  0
  2  8  2  0
 51  2  1  6
  2 57  1  0
  3 45  2  0
  4 48  2  0
  5 49  2  0
  6 59  1  0
  6 68  1  0
  9 58  2  0
 10 59  2  0
 11 64  2  0
 12 71  1  0
 89 12  1  1
 13 70  2  0
 14 71  2  0
 15 88  1  0
 15 96  1  0
 16 95  2  0
 17106  2  0
 18107  2  0
 19108  2  0
110 20  1  1
 21114  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 23 44  1  0
 23 46  1  0
 23 48  1  0
 24 52  1  0
 24 54  1  0
 24 64  1  0
 25 50  1  0
 25 58  1  0
 25 63  1  0
 26 49  1  0
 60 26  1  0
 27 56  1  0
 27 67  1  0
 27 70  1  0
 28 65  1  0
 28 78  1  0
 28 79  1  0
 29 77  1  0
 29 95  1  0
 30 73  1  0
 30 96  2  0
 31 90  1  0
 31104  1  0
 31105  1  0
 92 32  1  1
 32108  1  0
 33107  1  0
 33112  1  0
 34111  2  0
 34119  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
 43 42  1  6
 43 44  1  0
 43 45  1  0
 45 47  1  0
 46 47  1  0
 46 49  1  0
 48 50  1  0
 50 55  1  6
 51 52  1  0
 51 53  1  0
 52 59  1  1
 53 54  1  0
 55 62  1  0
 56 58  1  0
 56 61  1  6
 57 65  1  0
 60 69  1  6
 60 71  1  0
 61 66  1  0
 62 75  2  0
 62 76  1  0
 64 73  1  0
 66 67  1  0
 68 72  1  6
 68 74  1  0
 69 80  2  0
 69 81  1  0
 77 70  1  1
 72 84  1  0
 72 85  1  0
 73 88  2  0
 74 86  1  6
 74 91  1  0
 75 82  1  0
 76 83  2  0
 77 87  1  0
 78 93  1  0
 79 94  1  0
 80 97  1  0
 81 98  2  0
 82 90  2  0
 83 90  1  0
 87 99  1  0
 89 92  1  0
 89100  1  0
 91102  2  0
 92 95  1  0
 96103  1  0
 97101  2  0
 98101  1  0
102107  1  0
103106  1  0
106109  1  0
108111  1  0
109110  1  0
110113  1  0
111114  1  0
112115  1  0
113116  2  0
114118  2  0
115117  2  0
116117  1  0
116120  1  0
118121  1  0
119121  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01369

> <Synonyms>
Quinupristin

> <Origin>
Drug

> <PreferredName>
Quinupristin

> <Canonical_Smiles>
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C3CC(=O)[C@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8.CCN(CC)CCS(=O)(=O)[C@@H]9CCN%10[C@H
]9C(=O)O[C@H](C(C)C)[C@H](C)\C=C/C(=O)NC\C=C/C(=C\[C@@H](O)CC(=O)Cc%11occ(n%11)C%10=O)/C

> <MMDid>
36222

> <Molecular_Formula>
C87H117N13O19S2

> <H_Count>
117

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
87

> <N_Count>
13

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1711.803014

$$$$

  SciTegic01210910592D

  8  5  0  0  0  0            999 V2000
    3.1760   -0.0180    0.0000 Al  0  0
    4.0420    0.4820    0.0000 O   0  0
    2.3100    0.4820    0.0000 O   0  0
    3.1760   -1.0180    0.0000 O   0  0
    4.9080   -1.0180    0.0000 O   0  0
    6.6400   -0.0180    0.0000 N   0  0
    5.7740    0.4820    0.0000 C   0  0
    4.9080   -0.0180    0.0000 C   0  0
  1  2  1  0
  2  8  1  0
  5  8  2  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01375

> <Synonyms>
Dihydroxyaluminium

> <Origin>
Drug

> <PreferredName>
Dihydroxyaluminium

> <Canonical_Smiles>
O.O.NCC(=O)O[Al]

> <MMDid>
36223

> <Molecular_Formula>
C2H8AlNO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.02687244

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    3.0000    0.0000    0.0000 Mg  0  0
    2.0000    0.0000    0.0000 O   0  0
  1  2  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01377

> <Synonyms>
Magnesium oxide

> <Origin>
Drug

> <PreferredName>
Magnesium oxide

> <Canonical_Smiles>
O[Mg]

> <MMDid>
36224

> <Molecular_Formula>
HMgO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.907208

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    4.5980    2.7500    0.0000 S   0  0
    3.7320   -1.7500    0.0000 O   0  0
    5.0980    1.8840    0.0000 O   0  0
    4.0980    3.6160    0.0000 O   0  0
    2.0000   -3.7500    0.0000 O   0  0
    3.7320    2.2500    0.0000 N   0  0
    4.5980    0.7500    0.0000 N   0  0
    2.8660    0.7500    0.0000 N   0  0
    5.4640    3.2500    0.0000 C   0  0
    5.4640    4.2500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    2.8660   -2.2500    0.0000 C   0  0
    6.3300    4.7500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
    3.7320   -0.7500    0.0000 C   0  0
    7.1960    4.2500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    2.0000   -4.7500    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1  9  1  0
  2 13  1  0
  2 16  1  0
  5 18  1  0
  5 21  1  0
  6 12  1  0
  7 12  2  0
  7 19  1  0
  8 12  1  0
  8 20  2  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 15  2  0
 13 18  1  0
 14 17  2  0
 15 17  1  0
 16 19  2  0
 16 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01382

> <Synonyms>
Glycodiazine

> <Origin>
Drug

> <PreferredName>
Glycodiazine

> <Canonical_Smiles>
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

> <MMDid>
36225

> <Molecular_Formula>
C13H15N3O4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.078328

$$$$

  SciTegic01210910592D

 27 33  0  0  1  0            999 V2000
    4.2880   -2.0730    0.0000 O   0  0
    4.5660   -3.8330    0.0000 O   0  0
    8.5980    3.8330    0.0000 O   0  0
    3.9790    0.0540    0.0000 C   0  0  2  0  0  0
    2.9790    0.0540    0.0000 C   0  0  1  0  0  0
    2.6700   -0.8970    0.0000 C   0  0  1  0  0  0
    4.2880   -0.8970    0.0000 C   0  0  1  0  0  0
    4.6640    0.8380    0.0000 C   0  0  2  0  0  0
    3.4790   -1.4850    0.0000 C   0  0  1  0  0  0
    2.0000   -0.1540    0.0000 C   0  0
    4.3040    1.8620    0.0000 C   0  0  2  0  0  0
    5.6840    0.6300    0.0000 C   0  0  1  0  0  0
    5.0180    2.6800    0.0000 C   0  0  1  0  0  0
    5.3030   -1.1300    0.0000 C   0  0
    3.9530    2.8890    0.0000 C   0  0
    6.4160    1.4300    0.0000 C   0  0  2  0  0  0
    6.0060   -0.3610    0.0000 C   0  0
    2.6700   -2.0730    0.0000 C   0  0
    6.0810    2.4620    0.0000 C   0  0
    4.9030   -1.6850    0.0000 C   0  0
    7.5180    1.1780    0.0000 C   0  0
    2.9790   -3.0240    0.0000 C   0  0
    6.7250    0.4790    0.0000 C   0  0
    3.9790   -3.0240    0.0000 C   0  0
    6.8240    3.3140    0.0000 C   0  0
    8.2810    2.0120    0.0000 C   0  0
    7.9320    3.0870    0.0000 C   0  0
  9  1  1  1
  1 24  1  0
  2 24  2  0
  3 27  2  0
  4  5  1  1
  4  7  1  0
  8  4  1  6
  5  6  1  0
  5 10  1  1
  6  9  1  0
  6 10  1  1
  7  9  1  0
  7 14  1  6
  7 20  1  1
  8 11  1  0
  8 12  1  0
  9 18  1  6
 11 13  1  0
 11 15  1  1
 12 16  1  0
 12 17  1  1
 13 15  1  1
 13 19  1  0
 14 17  1  0
 16 19  1  0
 16 21  1  6
 16 23  1  1
 18 22  1  0
 19 25  2  0
 21 26  1  0
 22 24  1  0
 25 27  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01395

> <Synonyms>
Drospirenone

> <Origin>
Drug

> <PreferredName>
Drospirenone

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7

> <MMDid>
36226

> <Molecular_Formula>
C24H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.219495

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    5.2080    7.7990    0.0000 Br  0  5
    7.4830    3.3650    0.0000 S   0  0
    9.1780    0.4300    0.0000 S   0  0
    0.0000    0.8480    0.0000 O   0  0
    6.1800    1.1740    0.0000 O   0  0
    6.6280    2.8470    0.0000 O   0  0
    7.5940    0.6560    0.0000 O   0  0
    2.2550    3.7960    0.0000 N   0  3
    2.7320    1.8480    0.0000 C   0  0  2  0  0  0
    2.9910    2.8140    0.0000 C   0  0  1  0  0  0
    1.0000    0.8480    0.0000 C   0  0  1  0  0  0
    0.5000    1.7140    0.0000 C   0  0  2  0  0  0
    4.4370    0.8030    0.0000 C   0  0
    4.8560    2.3660    0.0000 C   0  0
    5.2140    1.4320    0.0000 C   0  0
    2.3590    4.7910    0.0000 C   0  0
    1.3410    4.2030    0.0000 C   0  0
    6.8870    1.8810    0.0000 C   0  0
    7.8530    1.6220    0.0000 C   0  0
    8.1120    2.5880    0.0000 C   0  0
    8.8190    1.3630    0.0000 C   0  0
    9.0460    2.9460    0.0000 C   0  0
    9.5960    1.9920    0.0000 C   0  0
    8.9930    3.9450    0.0000 C   0  0
   10.4350    1.4480    0.0000 C   0  0
    8.0270    4.2040    0.0000 C   0  0
   10.1760    0.4820    0.0000 C   0  0
  2 20  1  0
  2 26  1  0
  3 21  1  0
  3 27  1  0
 11  4  1  6
 12  4  1  6
  5 15  1  0
  5 18  1  0
  6 18  2  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  8 16  1  0
  8 17  1  0
  9 11  1  0
  9 13  1  1
 10 12  1  0
 10 14  1  6
 11 12  1  0
 13 15  1  0
 14 15  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
M  CHG  2   1  -1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01409

> <Synonyms>
Tiotropium

> <Origin>
Drug

> <PreferredName>
Tiotropium

> <Canonical_Smiles>
[Br-].C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5

> <MMDid>
36227

> <Molecular_Formula>
C19H22BrNO4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.0173636

$$$$

  SciTegic01210910592D

 39 44  0  0  1  0            999 V2000
    9.0590   -0.5870    0.0000 O   0  0
    8.4070   -2.0480    0.0000 O   0  0
    6.4740    2.6870    0.0000 O   0  0
    8.8430    1.2360    0.0000 O   0  0
   10.4380    0.7150    0.0000 O   0  0
    2.0000    3.3310    0.0000 O   0  0
   11.6820   -0.4900    0.0000 O   0  0
    7.3400    0.1870    0.0000 C   0  0  1  0  0  0
    6.4740   -0.3130    0.0000 C   0  0  2  0  0  0
    5.6080    0.1870    0.0000 C   0  0  1  0  0  0
    8.0770   -0.4800    0.0000 C   0  0  1  0  0  0
    5.6080    1.1870    0.0000 C   0  0  2  0  0  0
    7.6720   -1.3880    0.0000 C   0  0  1  0  0  0
    6.6830   -1.2850    0.0000 C   0  0
    7.3400    1.1870    0.0000 C   0  0
    6.4740    1.6870    0.0000 C   0  0  2  0  0  0
    4.7140    1.7220    0.0000 C   0  0  1  0  0  0
    4.7140   -0.3480    0.0000 C   0  0
    7.9830    0.9530    0.0000 C   0  0
    9.2630   -1.5540    0.0000 C   0  0
    8.7720    0.2390    0.0000 C   0  0
    3.8080    0.1660    0.0000 C   0  0
    3.8080    1.2080    0.0000 C   0  0
    5.5840    2.2150    0.0000 C   0  0
   10.1760   -1.9610    0.0000 C   0  0
    4.7390    2.8060    0.0000 C   0  0
    9.7420   -0.0040    0.0000 C   0  0
    2.8640    1.7430    0.0000 C   0  0
   10.2800   -2.9560    0.0000 C   0  0
   10.9860   -1.3740    0.0000 C   0  0
    3.8080    3.3630    0.0000 C   0  0
    2.8640    2.8280    0.0000 C   0  0
   11.1930   -3.3630    0.0000 C   0  0
   11.8990   -1.7820    0.0000 C   0  0
   12.0030   -2.7760    0.0000 C   0  0
   11.4080    0.4720    0.0000 C   0  0
   12.1030    1.1910    0.0000 C   0  0
   13.0730    0.9480    0.0000 C   0  0
   11.8280    2.1520    0.0000 C   0  0
 11  1  1  6
  1 20  1  0
 13  2  1  6
  2 20  1  0
 16  3  1  1
  4 21  2  0
  5 27  1  0
  5 36  1  0
  6 32  2  0
  7 36  2  0
  8  9  1  0
  8 11  1  0
  8 15  1  6
  8 19  1  1
  9 10  1  0
  9 14  1  1
 12 10  1  1
 10 18  1  6
 11 13  1  0
 11 21  1  1
 12 16  1  0
 12 17  1  0
 13 14  1  0
 15 16  1  0
 17 23  1  0
 17 24  1  1
 17 26  1  6
 18 22  1  0
 20 25  1  0
 21 27  1  0
 22 23  1  0
 23 28  2  0
 25 29  1  0
 25 30  1  0
 26 31  2  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 32  1  0
 33 35  1  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01410

> <Synonyms>
Ciclesonide

> <Origin>
Drug

> <PreferredName>
Ciclesonide

> <Canonical_Smiles>
CC(C)C(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)C6CCCCC6

> <MMDid>
36228

> <Molecular_Formula>
C32H44O7

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.308705

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
   13.1690   -2.1560    0.0000 O   0  0
    5.3150   -0.6160    0.0000 O   0  0
    5.3150    2.3840    0.0000 O   0  0
    9.7170    0.8570    0.0000 O   0  0
    8.8450   -0.6400    0.0000 N   0  0
    3.4780   -1.6100    0.0000 N   0  0
    2.6690   -0.2090    0.0000 N   0  0
    2.5000   -1.8180    0.0000 N   0  0
    2.0000   -0.9520    0.0000 N   0  0
   15.7690   -1.6660    0.0000 C   0  0
   14.9010   -2.1630    0.0000 C   0  0
   16.6330   -2.1700    0.0000 C   0  0
   14.0370   -1.6600    0.0000 C   0  0
   17.5010   -1.6730    0.0000 C   0  0
   17.5050   -0.6730    0.0000 C   0  0
   18.3650   -2.1760    0.0000 C   0  0
   12.3050   -1.6530    0.0000 C   0  0
    6.1810    0.8840    0.0000 C   0  0
    6.1810   -0.1160    0.0000 C   0  0
    7.9810   -0.1360    0.0000 C   0  0
    7.0750   -0.6500    0.0000 C   0  0
   10.5770   -0.6460    0.0000 C   0  0
   18.3730   -0.1760    0.0000 C   0  0
   19.2330   -1.6800    0.0000 C   0  0
    7.0750    1.4190    0.0000 C   0  0
    7.9810    0.9050    0.0000 C   0  0
   12.3090   -0.6530    0.0000 C   0  0
   11.4370   -2.1500    0.0000 C   0  0
    5.3150    1.3840    0.0000 C   0  0
   11.4450   -0.1500    0.0000 C   0  0
   10.5730   -1.6460    0.0000 C   0  0
   19.2370   -0.6800    0.0000 C   0  0
    9.7130   -0.1430    0.0000 C   0  0
    4.4490   -0.1160    0.0000 C   0  0
    4.4490    0.8840    0.0000 C   0  0
    3.5830   -0.6160    0.0000 C   0  0
  1 13  1  0
  1 17  1  0
  2 19  1  0
  2 34  1  0
  3 29  2  0
  4 33  2  0
  5 20  1  0
  5 33  1  0
  6  8  1  0
  6 36  2  0
  7  9  2  0
  7 36  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 23  1  0
 16 24  2  0
 17 27  2  0
 17 28  1  0
 18 19  2  0
 18 25  1  0
 18 29  1  0
 19 21  1  0
 20 21  2  0
 20 26  1  0
 22 30  2  0
 22 31  1  0
 22 33  1  0
 23 32  2  0
 24 32  1  0
 25 26  2  0
 27 30  1  0
 28 31  2  0
 29 35  1  0
 34 35  2  0
 34 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01411

> <Synonyms>
Pranlukast

> <Origin>
Drug

> <PreferredName>
Pranlukast

> <Canonical_Smiles>
O=C(Nc1ccc2C(=O)C=C(Oc2c1)c3nn[nH]n3)c4ccc(OCCCCc5ccccc5)cc4

> <MMDid>
36229

> <Molecular_Formula>
C27H23N5O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.175005

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    6.3300   -1.6540    0.0000 S   0  0
    8.9100    0.5580    0.0000 O   0  0
    3.7320   -0.1540    0.0000 O   0  0
    5.4640    1.8460    0.0000 O   0  0
    7.1960    1.8460    0.0000 O   0  0
   10.1370   -0.6450    0.0000 O   0  0
    2.8660    1.3460    0.0000 O   0  0
    7.1960   -0.1540    0.0000 N   0  0
    8.9100   -1.8670    0.0000 N   0  0
   12.5150   -1.8050    0.0000 N   0  0
    7.1960   -1.1540    0.0000 C   0  0  1  0  0  0
    8.2040   -1.1580    0.0000 C   0  0  1  0  0  0
    8.2040   -0.1500    0.0000 C   0  0
    6.3300    0.3460    0.0000 C   0  0
    5.4640   -0.1540    0.0000 C   0  0
    5.4640   -1.1540    0.0000 C   0  0
    4.5980    0.3460    0.0000 C   0  0
    6.3300    1.3460    0.0000 C   0  0
    9.8760   -1.6100    0.0000 C   0  0
   10.5820   -2.3190    0.0000 C   0  0
    2.8660    0.3460    0.0000 C   0  0
   11.5490   -2.0620    0.0000 C   0  0
    2.0000   -0.1540    0.0000 C   0  0
 11  1  1  1
  1 16  1  0
  2 13  2  0
  3 17  1  0
  3 21  1  0
  4 18  1  0
  5 18  2  0
  6 19  2  0
  7 21  2  0
  8 11  1  0
  8 13  1  0
  8 14  1  0
 12  9  1  1
  9 19  1  0
 10 22  3  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 19 20  1  0
 20 22  1  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01414

> <Synonyms>
Cefacetrile

> <Origin>
Drug

> <PreferredName>
Cefacetrile

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)O

> <MMDid>
36230

> <Molecular_Formula>
C13H13N3O6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.052508

$$$$

  SciTegic01210910592D

 29 29  0  0  1  0            999 V2000
    4.5520    3.7070    0.0000 S   0  0
   11.3860    3.2120    0.0000 S   0  0
    7.1320    5.9200    0.0000 O   0  0
    3.6860    7.2070    0.0000 O   0  0
    8.3590    4.7170    0.0000 O   0  0
    5.4180    7.2070    0.0000 O   0  0
    6.3500    0.5980    0.0000 O   0  0
    8.0220    0.1470    0.0000 O   0  0
    7.7240    9.8290    0.0000 O   0  0
    0.5370    4.9150    0.0000 O   0  0
    5.4180    5.2070    0.0000 N   0  0
    7.1320    3.4950    0.0000 N   0  0
   10.1310    4.2330    0.0000 N   0  0
   11.7600    4.9540    0.0000 N   0  0
    5.4180    4.2070    0.0000 C   0  0  1  0  0  0
    6.4260    4.2030    0.0000 C   0  0  1  0  0  0
    6.4260    5.2120    0.0000 C   0  0
    4.5520    5.7070    0.0000 C   0  0
    3.6860    4.2070    0.0000 C   0  0
    3.6860    5.2070    0.0000 C   0  0
    8.0990    3.7520    0.0000 C   0  0
    4.5520    6.7070    0.0000 C   0  0
    8.8040    3.0430    0.0000 C   0  0
    9.7710    3.3000    0.0000 C   0  0
    8.5440    2.0780    0.0000 C   0  0
    7.5770    1.8210    0.0000 C   0  0
   10.5470    2.6690    0.0000 C   0  0
   11.1300    4.1780    0.0000 C   0  0
    7.3160    0.8550    0.0000 C   0  0
 15  1  1  1
  1 19  1  0
  2 27  1  0
  2 28  1  0
  3 17  2  0
  4 22  1  0
  5 21  2  0
  6 22  2  0
  7 29  1  0
  8 29  2  0
 11 15  1  0
 11 17  1  0
 11 18  1  0
 16 12  1  1
 12 21  1  0
 13 24  1  0
 13 28  2  0
 14 28  1  0
 15 16  1  0
 16 17  1  0
 18 20  2  0
 18 22  1  0
 19 20  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  2  0
 25 26  1  0
 26 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01415

> <Synonyms>
Ceftibuten

> <Origin>
Drug

> <PreferredName>
Ceftibuten

> <Canonical_Smiles>
O.O.Nc1nc(cs1)\C(=C\CC(=O)O)\C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(=O)O

> <MMDid>
36231

> <Molecular_Formula>
C15H18N4O8S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.056608

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    8.0620    1.7500    0.0000 O   0  0
    6.3300    1.7500    0.0000 O   0  0
    8.0620   -1.2500    0.0000 O   0  0
    4.5980   -1.2500    0.0000 O   0  0
    2.0000    1.2500    0.0000 O   0  5
    2.8660    2.7500    0.0000 O   0  0
    2.8660    1.7500    0.0000 N   0  3
    6.3300   -0.2500    0.0000 C   0  0
    7.1960    0.2500    0.0000 C   0  0
    6.3300   -1.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    8.0620   -0.2500    0.0000 C   0  0
    7.1960    1.2500    0.0000 C   0  0
    8.9280    0.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    8.9280    1.2500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    9.8220   -0.2850    0.0000 C   0  0
    5.4640   -2.7500    0.0000 C   0  0
    9.8220    1.7850    0.0000 C   0  0
   10.7280    0.2290    0.0000 C   0  0
   10.7280    1.2710    0.0000 C   0  0
  1 13  1  0
  1 18  1  0
  2 13  1  0
  3 12  2  0
  4 17  2  0
  5  7  1  0
  6  7  2  0
  7 21  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  2  0
 10 17  1  0
 11 15  2  0
 11 16  1  0
 12 14  1  0
 14 18  2  0
 14 22  1  0
 15 19  1  0
 16 20  2  0
 17 23  1  0
 18 24  1  0
 19 21  2  0
 20 21  1  0
 22 25  2  0
 24 26  2  0
 25 26  1  0
M  CHG  2   5  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01418

> <Synonyms>
Acenocoumarol

> <Origin>
Drug

> <PreferredName>
Acenocoumarol

> <Canonical_Smiles>
CC(=O)CC(C1=C(O)Oc2ccccc2C1=O)c3ccc(cc3)[N+](=O)[O-]

> <MMDid>
36232

> <Molecular_Formula>
C19H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.089939

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    4.0000   -5.9320    0.0000 F   0  0
    2.0000   -5.9080    0.0000 F   0  0
    2.9880   -6.9200    0.0000 F   0  0
    4.3190    5.1880    0.0000 F   0  0
    3.9530    6.5540    0.0000 F   0  0
    5.3190    6.9200    0.0000 F   0  0
    8.2650    0.0200    0.0000 O   0  0
    7.4160    1.5290    0.0000 O   0  0
    6.5100   -1.9600    0.0000 N   0  0
    4.7670   -2.9400    0.0000 N   0  0
    8.3000    3.0190    0.0000 N   0  0
    8.3110    6.0890    0.0000 N   0  0
    6.4980   -2.9600    0.0000 C   0  0
    5.6500   -1.4500    0.0000 C   0  0
    5.6270   -3.4500    0.0000 C   0  0
    4.7780   -1.9400    0.0000 C   0  0
    7.3820   -1.4700    0.0000 C   0  0
    3.8950   -3.4300    0.0000 C   0  0
    7.3930   -0.4700    0.0000 C   0  0
    3.8830   -4.4300    0.0000 C   0  0
    3.0350   -2.9200    0.0000 C   0  0
    3.0120   -4.9200    0.0000 C   0  0
    2.1630   -3.4100    0.0000 C   0  0
    2.1510   -4.4100    0.0000 C   0  0
    3.0000   -5.9200    0.0000 C   0  0
    8.2770    1.0190    0.0000 C   0  0
    9.1480    1.5090    0.0000 C   0  0
    9.1600    2.5090    0.0000 C   0  0
    8.3110    4.0190    0.0000 C   0  0
    7.4170    4.5540    0.0000 C   0  0
   10.0090    0.9990    0.0000 C   0  0
    7.4170    5.5540    0.0000 C   0  0
   10.0320    2.9990    0.0000 C   0  0
    6.5510    4.0540    0.0000 C   0  0
    9.2170    4.5330    0.0000 C   0  0
   10.8800    1.4890    0.0000 C   0  0
    6.5510    6.0540    0.0000 C   0  0
    5.6850    5.5540    0.0000 C   0  0
   10.8920    2.4890    0.0000 C   0  0
    5.6850    4.5540    0.0000 C   0  0
    9.2170    5.5750    0.0000 C   0  0
    4.8190    6.0540    0.0000 C   0  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
  4 42  1  0
  5 42  1  0
  6 42  1  0
  7 19  1  0
  7 26  1  0
  8 26  2  0
  9 13  1  0
  9 14  1  0
  9 17  1  0
 10 15  1  0
 10 16  1  0
 10 18  1  0
 11 28  1  0
 11 29  1  0
 12 32  1  0
 12 41  2  0
 13 15  1  0
 14 16  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 24  1  0
 26 27  1  0
 27 28  2  0
 27 31  1  0
 28 33  1  0
 29 30  1  0
 29 35  2  0
 30 32  2  0
 30 34  1  0
 31 36  2  0
 32 37  1  0
 33 39  2  0
 34 40  2  0
 35 41  1  0
 36 39  1  0
 37 38  2  0
 38 40  1  0
 38 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01419

> <Synonyms>
Antrafenine

> <Origin>
Drug

> <PreferredName>
Antrafenine

> <Canonical_Smiles>
FC(F)(F)c1cccc(c1)N2CCN(CCOC(=O)c3ccccc3Nc4ccnc5cc(ccc45)C(F)(F)F)CC2

> <MMDid>
36233

> <Molecular_Formula>
C30H26F6N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.1959952

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.8660    2.0950    0.0000 O   0  0
    2.0000   -2.4050    0.0000 O   0  5
    3.7320   -2.4050    0.0000 O   0  0
    4.6260    1.1300    0.0000 N   0  0
    2.8660   -1.9050    0.0000 N   0  3
    3.7320   -0.4050    0.0000 C   0  0
    3.7320    0.5950    0.0000 C   0  0
    2.8660   -0.9050    0.0000 C   0  0
    2.8660    1.0950    0.0000 C   0  0
    2.0000   -0.4050    0.0000 C   0  0
    4.6260   -0.9400    0.0000 C   0  0
    2.0000    0.5950    0.0000 C   0  0
    5.5320   -0.4260    0.0000 C   0  0
    5.5320    0.6160    0.0000 C   0  0
  1  9  1  0
  2  5  1  0
  3  5  2  0
  4  7  1  0
  4 14  2  0
  5  8  1  0
  6  7  2  0
  6  8  1  0
  6 11  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
M  CHG  2   2  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01422

> <Synonyms>
Nitroxoline

> <Origin>
Drug

> <PreferredName>
Nitroxoline

> <Canonical_Smiles>
Oc1ccc(c2cccnc12)[N+](=O)[O-]

> <MMDid>
36234

> <Molecular_Formula>
C9H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.037843

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    4.7770    0.9070    0.0000 S   0  0
    2.8090    1.6070    0.0000 S   0  0
    5.1930   -1.0490    0.0000 O   0  0
    5.3120    2.5550    0.0000 O   0  0
    8.2540   -2.9540    0.0000 O   0  0
    8.7890   -1.3070    0.0000 O   0  0
    6.8870   -0.6890    0.0000 N   0  0
    5.7280    0.5980    0.0000 C   0  0
    5.9360   -0.3800    0.0000 C   0  0
    6.4710    1.2680    0.0000 C   0  0
    7.0950   -1.6670    0.0000 C   0  0
    4.5690    1.8860    0.0000 C   0  0
    3.6180    2.1950    0.0000 C   0  0
    3.3090    3.1460    0.0000 C   0  0
    8.0460   -1.9760    0.0000 C   0  0
    2.3090    3.1460    0.0000 C   0  0
    2.0000    2.1950    0.0000 C   0  0
  1  8  1  0
  1 12  1  0
  2 13  1  0
  2 17  1  0
  3  9  2  0
  4 12  2  0
  5 15  1  0
  6 15  2  0
  7  9  1  0
  7 11  1  0
  8  9  1  0
  8 10  1  0
 11 15  1  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01423

> <Synonyms>
Stepronin

> <Origin>
Drug

> <PreferredName>
Stepronin

> <Canonical_Smiles>
CC(SC(=O)c1cccs1)C(=O)NCC(=O)O

> <MMDid>
36235

> <Molecular_Formula>
C10H11NO4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.012951

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    5.4540   -1.0190    0.0000 O   0  0
    6.3200   -2.5190    0.0000 O   0  0
    4.6450    2.5680    0.0000 N   0  0
    6.3200    0.4810    0.0000 N   0  0
    9.8650   -0.7150    0.0000 N   0  0
    9.8650   -2.3240    0.0000 N   0  0
   10.4480   -1.5190    0.0000 N   0  0
    5.4540    1.9810    0.0000 C   0  0
    6.2630    2.5680    0.0000 C   0  0
    5.9540    3.5190    0.0000 C   0  0
    4.9540    3.5190    0.0000 C   0  0
    5.4540    0.9810    0.0000 C   0  0
    3.6940    2.2590    0.0000 C   0  0
    2.9510    2.9280    0.0000 C   0  0
    6.3200   -0.5190    0.0000 C   0  0
    7.1860   -1.0190    0.0000 C   0  0
    2.0000    2.6200    0.0000 C   0  0
    7.1860   -2.0190    0.0000 C   0  0
    8.0520   -0.5190    0.0000 C   0  0
    8.9180   -1.0190    0.0000 C   0  0
    8.0520   -2.5190    0.0000 C   0  0
    8.9180   -2.0190    0.0000 C   0  0
    6.3200   -3.5190    0.0000 C   0  0
  1 15  2  0
  2 18  1  0
  2 23  1  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  4 12  1  0
  4 15  1  0
  5  7  1  0
  5 20  2  0
  6  7  1  0
  6 22  2  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 13 14  1  0
 14 17  2  0
 15 16  1  0
 16 18  1  0
 16 19  2  0
 18 21  2  0
 19 20  1  0
 20 22  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01425

> <Synonyms>
Alizapride

> <Origin>
Drug

> <PreferredName>
Alizapride

> <Canonical_Smiles>
COc1cc2n[nH]nc2cc1C(=O)NCC3CCCN3CC=C

> <MMDid>
36236

> <Molecular_Formula>
C16H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.169525

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.5370   -1.4400    0.0000 O   0  0
    4.2690   -1.4400    0.0000 N   0  0
    2.5370    0.5600    0.0000 N   0  0
    7.7330    1.5600    0.0000 N   0  0
    5.1350    0.0600    0.0000 C   0  0
    6.0010    0.5600    0.0000 C   0  0
    4.2690    0.5600    0.0000 C   0  0
    5.1350   -0.9400    0.0000 C   0  0
    3.4030    0.0600    0.0000 C   0  0
    3.4030   -0.9400    0.0000 C   0  0
    6.0010    1.5600    0.0000 C   0  0
    6.8670    0.0600    0.0000 C   0  0
    6.8670    2.0600    0.0000 C   0  0
    7.7330    0.5600    0.0000 C   0  0
  1 10  2  0
  2  8  1  0
  2 10  1  0
  3  9  1  0
  4 13  2  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6 11  2  0
  6 12  1  0
  7  9  2  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01427

> <Synonyms>
Amrinone

> <Origin>
Drug

> <PreferredName>
Amrinone

> <Canonical_Smiles>
NC1=CC(=CNC1=O)c2ccncc2

> <MMDid>
36237

> <Molecular_Formula>
C10H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.074562

$$$$

  SciTegic01210910592D

 35 38  0  0  0  0            999 V2000
    5.4640   -5.2500    0.0000 F   0  0
    2.0000    0.7500    0.0000 F   0  0
    6.3300   -0.7500    0.0000 N   0  0
    8.0620    0.2500    0.0000 N   0  0
    8.9280    1.7500    0.0000 N   0  0
    9.7940    0.2500    0.0000 N   0  0
   10.6600    1.7500    0.0000 N   0  0
    9.7940    3.2500    0.0000 N   0  0
   11.5260    0.2500    0.0000 N   0  0
    7.1960   -1.2500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    5.4640   -1.2500    0.0000 C   0  0
    8.0620   -0.7500    0.0000 C   0  0
    7.1960    0.7500    0.0000 C   0  0
    5.4640   -2.2500    0.0000 C   0  0
    4.5980   -0.7500    0.0000 C   0  0
    8.9280    0.7500    0.0000 C   0  0
    6.3300   -2.7500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    6.3300   -3.7500    0.0000 C   0  0
    2.8660   -0.7500    0.0000 C   0  0
    4.5980   -3.7500    0.0000 C   0  0
    3.7320    0.7500    0.0000 C   0  0
    5.4640   -4.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    9.7940    2.2500    0.0000 C   0  0
   10.6600    0.7500    0.0000 C   0  0
   10.6600    3.7500    0.0000 C   0  0
   12.3920    0.7500    0.0000 C   0  0
   10.6600    4.7500    0.0000 C   0  0
   13.2580    0.2500    0.0000 C   0  0
   11.5260    5.2500    0.0000 C   0  0
   14.1240    0.7500    0.0000 C   0  0
  1 26  1  0
  2 27  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 17  1  0
  5 17  2  0
  5 28  1  0
  6 17  1  0
  6 29  2  0
  7 28  2  0
  7 29  1  0
  8 28  1  0
  8 30  1  0
  9 29  1  0
  9 31  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 15 18  2  0
 15 20  1  0
 16 19  2  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  2  0
 22 26  2  0
 23 27  2  0
 24 26  1  0
 25 27  1  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01430

> <Synonyms>
Almitrine

> <Origin>
Drug

> <PreferredName>
Almitrine

> <Canonical_Smiles>
Fc1ccc(cc1)C(N2CCN(CC2)c3nc(NCC=C)nc(NCC=C)n3)c4ccc(F)cc4

> <MMDid>
36238

> <Molecular_Formula>
C26H29F2N7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.2452494

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
    6.3300   -1.5600    0.0000 I   0  0
    2.8660   -1.5600    0.0000 I   0  0
    4.5980   -4.5600    0.0000 I   0  0
    4.5980    2.4400    0.0000 O   0  0
    7.1960    0.9400    0.0000 O   0  0
    7.1960    2.9400    0.0000 O   0  0
    3.7320    0.9400    0.0000 O   0  0
    4.5980    4.4400    0.0000 O   0  0
    3.7320   -0.0600    0.0000 O   0  0
    5.4640   -5.0600    0.0000 O   0  0
    3.7320   -5.0600    0.0000 O   0  0
    5.4640   -0.0600    0.0000 N   0  0
    6.3300   -3.5600    0.0000 N   0  0
    2.8660   -3.5600    0.0000 N   0  0
    5.4640    0.9400    0.0000 C   0  0  2  0  0  0
    6.3300    1.4400    0.0000 C   0  0  2  0  0  0
    6.3300    2.4400    0.0000 C   0  0  1  0  0  0
    5.4640    2.9400    0.0000 C   0  0  1  0  0  0
    4.5980    1.4400    0.0000 C   0  0
    5.4640    3.9400    0.0000 C   0  0
    4.5980   -0.5600    0.0000 C   0  0
    4.5980   -1.5600    0.0000 C   0  0
    5.4640   -2.0600    0.0000 C   0  0
    3.7320   -2.0600    0.0000 C   0  0
    5.4640   -3.0600    0.0000 C   0  0
    3.7320   -3.0600    0.0000 C   0  0
    4.5980   -3.5600    0.0000 C   0  0
    7.1960   -3.0600    0.0000 C   0  0
    6.3300   -4.5600    0.0000 C   0  0
    2.8660   -4.5600    0.0000 C   0  0
    7.1960   -5.0600    0.0000 C   0  0
    2.0000   -5.0600    0.0000 C   0  0
  1 23  1  0
  2 24  1  0
  3 27  1  0
  4 18  1  0
  4 19  1  0
 16  5  1  6
 17  6  1  1
  7 19  1  0
  8 20  1  0
  9 21  2  0
 10 29  2  0
 11 30  2  0
 15 12  1  1
 12 21  1  0
 13 25  1  0
 13 28  1  0
 13 29  1  0
 14 26  1  0
 14 30  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 29 31  1  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01578

> <Synonyms>
Metrizamide

> <Origin>
Drug

> <PreferredName>
Metrizamide

> <Canonical_Smiles>
CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I

> <MMDid>
36239

> <Molecular_Formula>
C18H22I3N3O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.854096

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    6.3300   -0.7500    0.0000 O   0  0
    6.3300    1.2500    0.0000 O   0  0
    4.5980   -1.7500    0.0000 O   0  0
    8.0620    2.2500    0.0000 N   0  0
    8.0620    1.2500    0.0000 C   0  0
    7.1960    0.7500    0.0000 C   0  0
    8.9280    2.7500    0.0000 C   0  0
    7.1960   -0.2500    0.0000 C   0  0
    8.9280    3.7500    0.0000 C   0  0
    9.7940    2.2500    0.0000 C   0  0
    6.3300   -1.7500    0.0000 C   0  0
    5.4640   -2.2500    0.0000 C   0  0
    7.1960   -2.2500    0.0000 C   0  0
    5.4640   -3.2500    0.0000 C   0  0
    7.1960   -3.2500    0.0000 C   0  0
    6.3300   -3.7500    0.0000 C   0  0
    3.7320   -2.2500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    2.0000   -2.2500    0.0000 C   0  0
  1  8  1  0
  1 11  1  0
  2  6  1  0
  3 12  1  0
  3 17  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01580

> <Synonyms>
Oxprenolol

> <Origin>
Drug

> <PreferredName>
Oxprenolol

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccccc1OCC=C

> <MMDid>
36240

> <Molecular_Formula>
C15H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.167794

$$$$

  SciTegic01210910592D

 49 49  0  0  1  0            999 V2000
   12.2710    6.0000    0.0000 I   0  0
    8.8070    6.0000    0.0000 I   0  0
    4.0010    8.5000    0.0000 I   0  0
    0.5370    8.5000    0.0000 I   0  0
   12.2710   10.0000    0.0000 I   0  0
   14.0030    7.0000    0.0000 I   0  0
    4.0010   12.5000    0.0000 I   0  0
    0.5370    2.5000    0.0000 Na  0  3
    8.8070    0.0000    0.0000 Na  0  3
   10.5390    7.0000    0.0000 O   0  0
    2.2690    9.5000    0.0000 O   0  0
    8.8070    1.0000    0.0000 O   0  5
   10.5390    1.0000    0.0000 O   0  0
    0.5370    3.5000    0.0000 O   0  5
    2.2690    3.5000    0.0000 O   0  0
   14.0030    9.0000    0.0000 O   0  0
    5.7330   11.5000    0.0000 O   0  0
    8.8070    3.0000    0.0000 N   0  0
    0.5370    5.5000    0.0000 N   0  0
   10.5390    3.0000    0.0000 C   0  0
    2.2690    5.5000    0.0000 C   0  0
    9.6730    2.5000    0.0000 C   0  0  1  0  0  0
   10.5390    4.0000    0.0000 C   0  0
    1.4030    5.0000    0.0000 C   0  0  1  0  0  0
    2.2690    6.5000    0.0000 C   0  0
    9.6730    4.5000    0.0000 C   0  0
   11.4050    4.5000    0.0000 C   0  0
    1.4030    7.0000    0.0000 C   0  0
    3.1350    7.0000    0.0000 C   0  0
   10.5390    6.0000    0.0000 C   0  0
   11.4050    5.5000    0.0000 C   0  0
    9.6730    5.5000    0.0000 C   0  0
    2.2690    8.5000    0.0000 C   0  0
    3.1350    8.0000    0.0000 C   0  0
    1.4030    8.0000    0.0000 C   0  0
    9.6730    1.5000    0.0000 C   0  0
    1.4030    4.0000    0.0000 C   0  0
   11.4050    7.5000    0.0000 C   0  0
    3.1350   10.0000    0.0000 C   0  0
   12.2710    7.0000    0.0000 C   0  0
   11.4050    8.5000    0.0000 C   0  0
    3.1350   11.0000    0.0000 C   0  0
    4.0010    9.5000    0.0000 C   0  0
   12.2710    9.0000    0.0000 C   0  0
   13.1370    7.5000    0.0000 C   0  0
    4.0010   11.5000    0.0000 C   0  0
    4.8670   10.0000    0.0000 C   0  0
   13.1370    8.5000    0.0000 C   0  0
    4.8670   11.0000    0.0000 C   0  0
  1 31  1  0
  2 32  1  0
  3 34  1  0
  4 35  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
 10 30  1  0
 10 38  1  0
 11 33  1  0
 11 39  1  0
 12 36  1  0
 13 36  2  0
 14 37  1  0
 15 37  2  0
 16 48  1  0
 17 49  1  0
 22 18  1  1
 24 19  1  1
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 36  1  0
 23 26  2  0
 23 27  1  0
 24 37  1  0
 25 28  2  0
 25 29  1  0
 26 32  1  0
 27 31  2  0
 28 35  1  0
 29 34  2  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 33 35  2  0
 38 40  2  0
 38 41  1  0
 39 42  2  0
 39 43  1  0
 40 45  1  0
 41 44  2  0
 42 46  1  0
 43 47  2  0
 44 48  1  0
 45 48  2  0
 46 49  2  0
 47 49  1  0
M  CHG  4   8   1   9   1  12  -1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01583

> <Synonyms>
Liotrix

> <Origin>
Drug

> <PreferredName>
Liotrix

> <Canonical_Smiles>
[Na+].[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].N[C@@H](Cc3cc(I)c(Oc4cc(I)c(O)c(I)c4)c(I)c3)C(=O)[O-]

> <MMDid>
36241

> <Molecular_Formula>
C30H21I7N2Na2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
7

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1471.440609

$$$$

  SciTegic01210910592D

 68 71  0  0  1  0            999 V2000
    3.7760   -1.7740    0.0000 O   0  0
    2.7750   -0.0420    0.0000 O   0  0
    7.7550    3.5170    0.0000 O   0  0
   12.2260   -0.0910    0.0000 O   0  0
   11.0290   -0.5350    0.0000 O   0  0
    9.6280    2.4090    0.0000 O   0  0
    4.5570    2.3920    0.0000 O   0  0
   11.7020    2.3480    0.0000 O   0  0
    4.2760   -4.3720    0.0000 O   0  0
    9.6280    1.4090    0.0000 O   0  0
   10.4940   -0.0910    0.0000 O   0  0
    4.1060    3.2600    0.0000 O   0  0
    3.5660    0.9090    0.0000 O   0  0
    5.7980    2.7750    0.0000 O   0  0
   10.4940    2.9090    0.0000 N   0  0
    5.2760    0.8240    0.0000 C   0  0  1  0  0  0
    4.2750    0.8240    0.0000 C   0  0
    5.7750   -0.0420    0.0000 C   0  0
    5.7750    1.6900    0.0000 C   0  0
    3.7750   -0.0420    0.0000 C   0  0  2  0  0  0
    4.2760   -0.9080    0.0000 C   0  0  1  0  0  0
    5.2760   -0.9080    0.0000 C   0  0
    6.7150    2.0320    0.0000 C   0  0  2  0  0  0
    6.8890    3.0170    0.0000 C   0  0  2  0  0  0
    7.0570    1.0930    0.0000 C   0  0
    6.0230    3.5170    0.0000 C   0  0
    9.6280    3.4090    0.0000 C   0  0  2  0  0  0
   12.2340    0.9270    0.0000 C   0  0  1  0  0  0
   11.3600    0.4090    0.0000 C   0  0  2  0  0  0
    4.2760   -2.6400    0.0000 C   0  0
   12.2260   -1.0910    0.0000 C   0  0  1  0  0  0
   13.1160    0.4220    0.0000 C   0  0
    8.7620    2.9090    0.0000 C   0  0
    9.6280    4.4090    0.0000 C   0  0
   13.1120   -0.5940    0.0000 C   0  0
    2.2750   -0.9080    0.0000 C   0  0
    5.0570    3.2580    0.0000 C   0  0
   11.3600    3.4090    0.0000 C   0  0
   10.4940    4.9090    0.0000 C   0  0
   11.3600    4.4090    0.0000 C   0  0
   11.3600   -1.5910    0.0000 C   0  0
   11.3600    1.4090    0.0000 C   0  0
    4.1910    3.7580    0.0000 C   0  0  2  0  0  0
   10.4940    1.9090    0.0000 C   0  0
   12.8710    1.6980    0.0000 C   0  0
    3.7760   -3.5060    0.0000 C   0  0
   10.4940   -1.0910    0.0000 C   0  0  1  0  0  0
    4.1910    4.7580    0.0000 C   0  0
    3.2250    3.5000    0.0000 C   0  0
    9.6280   -1.5910    0.0000 C   0  0
    2.9660    2.5340    0.0000 C   0  0
    3.9320    2.2750    0.0000 C   0  0  2  0  0  0
    9.6280   -2.5910    0.0000 C   0  0
    8.7620   -1.0910    0.0000 C   0  0
    4.4320    1.4090    0.0000 C   0  0  2  0  0  0
    2.0000    2.2750    0.0000 C   0  0
    9.6280    0.4090    0.0000 C   0  0
    5.2980    1.9090    0.0000 C   0  0
    6.1640    1.4090    0.0000 C   0  0  1  0  0  0
    7.8960   -1.5910    0.0000 C   0  0
    7.0300    1.9090    0.0000 C   0  0
    7.8960    1.4090    0.0000 C   0  0  1  0  0  0
    5.7710    0.3280    0.0000 C   0  0
    7.0300   -1.0910    0.0000 C   0  0
    7.8960    0.4090    0.0000 C   0  0
    8.7620    1.9090    0.0000 C   0  0
    7.0300   -0.0910    0.0000 C   0  0
    2.7000    1.4090    0.0000 C   0  0
 21  1  1  1
  1 30  1  0
 20  2  1  6
  2 36  1  0
 24  3  1  6
  3 33  1  0
  4 29  1  0
  4 31  1  0
 29  5  1  6
  6 33  2  0
  7 37  2  0
  8 42  2  0
  9 46  1  0
 10 44  2  0
 47 11  1  1
 11 57  1  0
 52 12  1  1
 55 13  1  6
 13 68  1  0
 14 58  2  0
 15 27  1  0
 15 38  1  0
 15 44  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  6
 17 20  1  0
 18 22  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 25  1  6
 24 26  1  0
 26 37  1  0
 27 33  1  0
 27 34  1  6
 28 29  1  0
 28 32  1  0
 28 45  1  6
 29 42  1  1
 30 46  1  0
 31 35  1  1
 31 41  1  0
 32 35  1  0
 34 39  1  0
 37 43  1  0
 38 40  1  0
 39 40  1  0
 41 47  1  0
 42 44  1  0
 43 48  1  1
 43 49  1  0
 47 50  1  0
 49 51  2  0
 50 53  1  0
 50 54  2  0
 51 52  1  0
 51 56  1  0
 52 55  1  0
 54 60  1  0
 55 58  1  0
 58 59  1  0
 59 61  1  0
 59 63  1  1
 60 64  2  0
 61 62  1  0
 62 65  1  0
 62 66  1  6
 64 67  1  0
 65 67  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01590

> <Synonyms>
Everolimus

> <Origin>
Drug

> <PreferredName>
Everolimus

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OCCO

> <MMDid>
36242

> <Molecular_Formula>
C53H83NO14

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.581359

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    5.2110    4.1200    0.0000 O   0  0
    6.0770    2.6200    0.0000 O   0  0
    7.6710    9.6090    0.0000 O   0  0
    3.3400   10.1090    0.0000 O   0  0
    6.8050   11.1090    0.0000 O   0  0
    4.2060    8.6090    0.0000 O   0  0
    2.1200    2.9130    0.0000 N   0  0
    6.9430    4.1200    0.0000 N   0  0
    2.3790    3.8790    0.0000 C   0  0
    4.3450    3.6200    0.0000 C   0  0  2  0  0  0
    0.6250    2.7960    0.0000 C   0  0
    1.3790    5.6110    0.0000 C   0  0
    4.0860    2.6540    0.0000 C   0  0
    1.1250    1.9300    0.0000 C   0  0
    0.5130    5.1110    0.0000 C   0  0
    6.0770    3.6200    0.0000 C   0  0
    7.8090    3.6200    0.0000 C   0  0  2  0  0  0
    6.9430    5.1200    0.0000 C   0  0
    8.6750    4.1200    0.0000 C   0  0
    7.8090    5.6200    0.0000 C   0  0
    8.6750    5.1200    0.0000 C   0  0
    7.8090    2.6200    0.0000 C   0  0
    9.5690    3.5850    0.0000 C   0  0
    9.5690    5.6550    0.0000 C   0  0
    8.6750    2.1200    0.0000 C   0  0
    6.9430    2.1200    0.0000 C   0  0
   10.4750    4.0990    0.0000 C   0  0
   10.4750    5.1410    0.0000 C   0  0
    8.6750    1.1200    0.0000 C   0  0
    6.9430    1.1200    0.0000 C   0  0
    7.8090    0.6200    0.0000 C   0  0
    5.9390    9.6090    0.0000 C   0  0
    5.0720   10.1090    0.0000 C   0  0
    6.8050   10.1090    0.0000 C   0  0
    4.2060    9.6090    0.0000 C   0  0
 10  1  1  1
  1 16  1  0
  2 16  2  0
  3 34  1  0
  4 35  1  0
  5 34  2  0
  6 35  2  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
 17  8  1  6
  8 18  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 17 19  1  0
 17 22  1  0
 18 20  1  0
 19 21  2  0
 19 23  1  0
 20 21  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  2  0
 25 29  1  0
 26 30  2  0
 27 28  1  0
 29 31  2  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01591

> <Synonyms>
Solifenacin

> <Origin>
Drug

> <PreferredName>
Solifenacin

> <Canonical_Smiles>
OC(=O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N3CCc4ccccc4[C@@H]3c5ccccc5

> <MMDid>
36243

> <Molecular_Formula>
C27H32N2O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.226038

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    7.2190   -0.2890    0.0000 S   0  0
    3.2270    1.8890    0.0000 O   0  0
    2.9660   -1.5010    0.0000 O   0  0
    6.9190   -2.2570    0.0000 O   0  0
    5.2710   -2.7920    0.0000 O   0  0
    4.6800   -0.7890    0.0000 N   0  0
    9.2190    1.4430    0.0000 N   0  0
   10.7190    2.3090    0.0000 N   0  0
    4.6800    0.2110    0.0000 C   0  0  1  0  0  0
    3.6720    0.2160    0.0000 C   0  0  2  0  0  0
    5.6310    0.5200    0.0000 C   0  0
    3.6720   -0.7930    0.0000 C   0  0
    2.9660    0.9240    0.0000 C   0  0  1  0  0  0
    5.6310   -1.0980    0.0000 C   0  0
    6.2190   -0.2890    0.0000 C   0  0
    2.0000    0.6670    0.0000 C   0  0
    5.9400   -2.0490    0.0000 C   0  0
    7.7190    0.5770    0.0000 C   0  0
    8.7190    0.5770    0.0000 C   0  0
   10.2190    1.4430    0.0000 C   0  0
  1 15  1  0
  1 18  1  0
 13  2  1  1
  3 12  2  0
  4 17  1  0
  5 17  2  0
  6  9  1  0
  6 12  1  0
  6 14  1  0
  7 19  1  0
  7 20  2  0
  8 20  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  0
 10 13  1  6
 11 15  1  0
 13 16  1  0
 14 15  2  0
 14 17  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01598

> <Synonyms>
Imipenem

> <Origin>
Drug

> <PreferredName>
Imipenem

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC\N=C\N

> <MMDid>
36244

> <Molecular_Formula>
C12H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.093978

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    8.2370    2.3420    0.0000 S   0  0
    5.5720    0.3200    0.0000 O   0  0
    7.8770   -0.9710    0.0000 O   0  0
    9.5240   -0.4350    0.0000 O   0  0
    7.5170   -2.6650    0.0000 O   0  0
    8.8040   -3.8240    0.0000 O   0  0
    7.2860    1.0330    0.0000 N   0  0
    5.5720    2.7450    0.0000 N   0  0
    3.9000    3.1970    0.0000 N   0  0
    7.2860    2.0330    0.0000 C   0  0  1  0  0  0
    8.8250    1.5330    0.0000 C   0  0
    8.2370    0.7240    0.0000 C   0  0
    6.2780    2.0370    0.0000 C   0  0  1  0  0  0
    6.2780    1.0280    0.0000 C   0  0
    9.6340    2.1200    0.0000 C   0  0
    9.6340    0.9450    0.0000 C   0  0
    8.5460   -0.2270    0.0000 C   0  0
    4.6060    2.4880    0.0000 C   0  0
    4.2320    4.1400    0.0000 C   0  0
    2.9560    2.8690    0.0000 C   0  0
    3.7020    4.9880    0.0000 C   0  0
    2.1100    3.4020    0.0000 C   0  0
    2.7090    5.1020    0.0000 C   0  0
    2.0000    4.3960    0.0000 C   0  0
    8.1860   -1.9220    0.0000 C   0  0
    7.1570   -4.3590    0.0000 C   0  0
    7.8260   -3.6160    0.0000 C   0  0
    7.9000   -5.0280    0.0000 C   0  0
    6.4140   -3.6900    0.0000 C   0  0
    6.4880   -5.1020    0.0000 C   0  0
 10  1  1  1
  1 11  1  0
  2 14  2  0
  3 17  1  0
  3 25  1  0
  4 17  2  0
  5 25  1  0
  5 27  1  0
  6 27  2  0
  7 10  1  0
  7 12  1  0
  7 14  1  0
 13  8  1  1
  8 18  2  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 13  1  0
 11 12  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 14  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 24  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01605

> <Synonyms>
Pivmecillinam

> <Origin>
Drug

> <PreferredName>
Pivmecillinam

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O

> <MMDid>
36245

> <Molecular_Formula>
C21H33N3O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.214093

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   -1.0100   -0.8680    0.0000 C   0  0
   -0.2220   -0.6240    0.0000 C   0  0
   -1.0100   -0.3800    0.0000 C   0  0
   -1.1930    0.4240    0.0000 N   0  0
   -0.6500    1.0450    0.0000 C   0  0
   -1.0720    1.7530    0.0000 C   0  0
   -1.8770    1.5700    0.0000 N   0  0
   -1.9520    0.7490    0.0000 N   0  0
    0.2630    0.0430    0.0000 C   0  0
    1.0480   -0.2120    0.0000 N   0  0
    1.0480   -1.0370    0.0000 C   0  0
    1.8720   -1.0370    0.0000 C   0  0
    1.8720   -0.2120    0.0000 C   0  0
    2.4560    0.3720    0.0000 O   0  0
    0.2630   -1.2920    0.0000 S   0  0
    0.2510   -2.1170    0.0000 O   0  0
   -0.2130   -1.9660    0.0000 O   0  0
    0.0080    0.8280    0.0000 C   0  0
   -0.4410    1.5200    0.0000 O   0  0
    0.5600    1.4410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  2  0
 15 16  2  0
 15 17  2  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01606

> <Synonyms>
Tazobactam

> <Origin>
Drug

> <PreferredName>
Tazobactam

> <Canonical_Smiles>
CC1(Cn2ccnn2)C(N3C(CC3=O)S1(=O)=O)C(=O)O

> <MMDid>
36246

> <Molecular_Formula>
C10H12N4O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.052842

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    8.9190    0.3870    0.0000 S   0  0
    2.2570    0.1070    0.0000 S   0  0
    6.2540   -1.6350    0.0000 O   0  0
    8.5590   -2.9250    0.0000 O   0  0
   10.2060   -2.3900    0.0000 O   0  0
    5.0270   -0.4320    0.0000 O   0  0
    4.1370    2.9160    0.0000 O   0  0
    5.8090    2.4650    0.0000 O   0  0
    7.9680   -0.9220    0.0000 N   0  0
    6.2540    0.7910    0.0000 N   0  0
    7.9680    0.0780    0.0000 C   0  0  1  0  0  0
    9.5070   -0.4220    0.0000 C   0  0
    8.9190   -1.2310    0.0000 C   0  0  2  0  0  0
    6.9600    0.0820    0.0000 C   0  0  1  0  0  0
    6.9600   -0.9260    0.0000 C   0  0
   10.3160   -1.0100    0.0000 C   0  0
   10.3160    0.1660    0.0000 C   0  0
    9.2280   -2.1820    0.0000 C   0  0
    5.2880    0.5340    0.0000 C   0  0
    4.5820    1.2420    0.0000 C   0  0  1  0  0  0
    3.6160    0.9860    0.0000 C   0  0
    4.8430    2.2080    0.0000 C   0  0
    2.8400    1.6160    0.0000 C   0  0
    3.2550    0.0530    0.0000 C   0  0
    2.0000    1.0740    0.0000 C   0  0
 11  1  1  1
  1 12  1  0
  2 24  1  0
  2 25  1  0
  3 15  2  0
  4 18  1  0
  5 18  2  0
  6 19  2  0
  7 22  1  0
  8 22  2  0
  9 11  1  0
  9 13  1  0
  9 15  1  0
 14 10  1  1
 10 19  1  0
 11 14  1  0
 12 13  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  6
 14 15  1  0
 20 19  1  1
 20 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  2  0
 23 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01607

> <Synonyms>
Ticarcillin

> <Origin>
Drug

> <PreferredName>
Ticarcillin

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O

> <MMDid>
36247

> <Molecular_Formula>
C15H16N2O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.04498

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    6.9650    2.4510    0.0000 O   0  0
    2.1810    1.8550    0.0000 O   0  0
    3.8040   -3.9750    0.0000 O   0  0
    5.5360   -3.9750    0.0000 O   0  0
    4.6700    0.5250    0.0000 N   0  0
    3.8610    1.1130    0.0000 N   0  0
    5.1700    2.0640    0.0000 N   0  0
    5.4790    1.1130    0.0000 C   0  0
    4.1700    2.0640    0.0000 C   0  0
    4.6700   -0.4750    0.0000 C   0  0
    6.4300    0.8040    0.0000 C   0  0
    3.5820    2.8730    0.0000 C   0  0
    3.8040   -0.9750    0.0000 C   0  0
    5.5360   -0.9750    0.0000 C   0  0
    7.1730    1.4730    0.0000 C   0  0
    6.6380   -0.1750    0.0000 C   0  0
    2.5880    2.7680    0.0000 C   0  0
    3.9890    3.7860    0.0000 C   0  0
    3.8040   -1.9750    0.0000 C   0  0
    5.5360   -1.9750    0.0000 C   0  0
    4.6700   -2.4750    0.0000 C   0  0
    8.1240    1.1640    0.0000 C   0  0
    7.5890   -0.4840    0.0000 C   0  0
    2.0000    3.5770    0.0000 C   0  0
    3.4010    4.5950    0.0000 C   0  0
    8.3320    0.1860    0.0000 C   0  0
    2.4070    4.4910    0.0000 C   0  0
    4.6700   -3.4750    0.0000 C   0  0
  1 15  2  0
  2 17  2  0
  3 28  1  0
  4 28  2  0
  5  6  1  0
  5  8  1  0
  5 10  1  0
  6  9  1  0
  7  8  1  0
  7  9  1  0
  8 11  2  0
  9 12  2  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
 15 22  1  0
 16 23  2  0
 17 24  1  0
 18 25  2  0
 19 21  2  0
 20 21  1  0
 21 28  1  0
 22 26  2  0
 23 26  1  0
 24 27  2  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01609

> <Synonyms>
Deferasirox

> <Origin>
Drug

> <PreferredName>
Deferasirox

> <Canonical_Smiles>
OC(=O)c1ccc(cc1)N2N\C(=C/3\C=CC=CC3=O)\N/C/2=C\4/C=CC=CC4=O

> <MMDid>
36248

> <Molecular_Formula>
C21H15N3O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.106257

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    7.3700   -0.3180    0.0000 O   0  0
    8.9700    1.7890    0.0000 O   0  0
    7.3240    2.3270    0.0000 O   0  0
   10.6170    1.2510    0.0000 O   0  0
    4.2690   -4.2800    0.0000 O   0  0
    6.0810   -1.4750    0.0000 N   0  0
    9.5920    3.6900    0.0000 N   0  0
    4.2690   -1.2800    0.0000 N   0  0
    6.0810   -3.0840    0.0000 N   0  0
    3.4030   -2.7800    0.0000 N   0  0
    2.5370   -1.2800    0.0000 N   0  0
   11.2380    3.1520    0.0000 C   0  0
   10.2590    2.9460    0.0000 C   0  0  1  0  0  0
    7.6810    0.6320    0.0000 C   0  0
    8.6600    0.8390    0.0000 C   0  0
   11.9060    2.4080    0.0000 C   0  0
   11.5490    4.1030    0.0000 C   0  0
    9.9490    1.9950    0.0000 C   0  0
    6.3920   -0.5240    0.0000 C   0  0
    7.0130    1.3770    0.0000 C   0  0
    5.1350   -1.7800    0.0000 C   0  0
    5.1350   -2.7800    0.0000 C   0  0
    6.6650   -2.2800    0.0000 C   0  0
    4.2690   -3.2800    0.0000 C   0  0
    3.4030   -1.7800    0.0000 C   0  0
  1 14  1  0
  1 19  1  0
  2 15  1  0
  2 18  1  0
  3 20  1  0
  4 18  2  0
  5 24  2  0
  6 19  1  0
  6 21  1  0
  6 23  1  0
 13  7  1  1
  8 21  1  0
  8 25  1  0
  9 22  1  0
  9 23  2  0
 10 24  1  0
 10 25  2  0
 11 25  1  0
 12 13  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 15  1  0
 14 20  1  0
 21 22  2  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01610

> <Synonyms>
Valganciclovir

> <Origin>
Drug

> <PreferredName>
Valganciclovir

> <Canonical_Smiles>
CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2C(=O)N=C(N)Nc12

> <MMDid>
36249

> <Molecular_Formula>
C14H22N6O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.165169

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
    6.3300   -0.2500    0.0000 O   0  0
    3.7320    0.2500    0.0000 O   0  0
    6.3300    1.7500    0.0000 O   0  0
    3.7320   -1.7500    0.0000 O   0  0
    8.0620   -0.2500    0.0000 O   0  5
    2.0000    0.2500    0.0000 O   0  5
    7.1960    1.2500    0.0000 O   0  0
    2.8660   -1.2500    0.0000 O   0  0
    7.1960    3.2500    0.0000 O   0  5
    2.8660   -3.2500    0.0000 O   0  5
    5.4640    3.2500    0.0000 O   0  0
    4.5980   -3.2500    0.0000 O   0  0
    7.1960    0.2500    0.0000 N   0  3
    2.8660   -0.2500    0.0000 N   0  3
    6.3300    2.7500    0.0000 N   0  3
    3.7320   -2.7500    0.0000 N   0  3
    5.4640    0.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
  1 13  1  0
  1 17  1  0
  2 14  1  0
  2 18  1  0
  3 15  1  0
  3 19  1  0
  4 16  1  0
  4 20  1  0
  5 13  1  0
  6 14  1  0
  7 13  2  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 15  2  0
 12 16  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
M  CHG  8   5  -1   6  -1   9  -1  10  -1  13   1  14   1  15   1  16   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01613

> <Synonyms>
Erythrityl Tetranitrate

> <Origin>
Drug

> <PreferredName>
Erythrityl Tetranitrate

> <Canonical_Smiles>
[O-][N+](=O)OCC(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]

> <MMDid>
36250

> <Molecular_Formula>
C4H6N4O12

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.998226

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    4.6660   -2.4830    0.0000 S   0  0
    8.1920    0.5420    0.0000 O   0  0
    4.6660   -0.4830    0.0000 N   0  0
    3.8000    2.0170    0.0000 N   0  0
    3.8000    1.0170    0.0000 C   0  0
    4.6660    0.5170    0.0000 C   0  0
    5.5320   -0.9830    0.0000 C   0  0
    3.8000   -0.9830    0.0000 C   0  0
    2.9340    0.5170    0.0000 C   0  0
    5.5320   -1.9830    0.0000 C   0  0
    3.8000   -1.9830    0.0000 C   0  0
    6.4260   -0.4480    0.0000 C   0  0
    2.9340    2.5170    0.0000 C   0  0
    4.6660    2.5170    0.0000 C   0  0
    2.9060   -0.4480    0.0000 C   0  0
    7.3320   -0.9620    0.0000 C   0  0
    6.4260   -2.5170    0.0000 C   0  0
    2.9060   -2.5170    0.0000 C   0  0
    7.3320   -2.0030    0.0000 C   0  0
    2.0000   -0.9620    0.0000 C   0  0
    2.0000   -2.0030    0.0000 C   0  0
    8.1960   -0.4580    0.0000 C   0  0
    9.0640   -0.9550    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  2 22  2  0
  3  6  1  0
  3  7  1  0
  3  8  1  0
  4  5  1  0
  4 13  1  0
  4 14  1  0
  5  6  1  0
  5  9  1  0
  7 10  2  0
  7 12  1  0
  8 11  2  0
  8 15  1  0
 10 17  1  0
 11 18  1  0
 12 16  2  0
 15 20  2  0
 16 19  1  0
 16 22  1  0
 17 19  2  0
 18 21  2  0
 20 21  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01615

> <Synonyms>
Aceprometazine

> <Origin>
Drug

> <PreferredName>
Aceprometazine

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccc(cc13)C(=O)C)N(C)C

> <MMDid>
36251

> <Molecular_Formula>
C19H22N2OS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.145284

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    2.8660    2.0000    0.0000 N   0  0
    6.3300    0.0000    0.0000 N   0  0
    4.5980    0.0000    0.0000 C   0  0
    3.7320    0.5000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    4.5980   -1.0000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    5.4640   -1.5000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    5.4640    1.5000    0.0000 C   0  0
    2.8660    3.0000    0.0000 C   0  0
    2.0000    1.5000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    4.5980   -3.0000    0.0000 C   0  0
    7.1960    0.5000    0.0000 C   0  0
    7.1960    1.5000    0.0000 C   0  0
  1  5  1  0
  1 11  1  0
  1 12  1  0
  2  7  2  0
  2 17  1  0
  3  4  1  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 13 16  2  0
 14 16  1  0
 15 18  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01620

> <Synonyms>
Pheniramine

> <Origin>
Drug

> <PreferredName>
Pheniramine

> <Canonical_Smiles>
CN(C)CCC(c1ccccc1)c2ccccn2

> <MMDid>
36252

> <Molecular_Formula>
C16H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.162648

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
    7.1960   -4.2930    0.0000 S   0  0
   10.7260   -2.2680    0.0000 S   0  0
    2.0000    3.7070    0.0000 O   0  0
   10.2230   -1.4040    0.0000 O   0  0
   11.2300   -3.1330    0.0000 O   0  0
    5.4640    0.7070    0.0000 N   0  0
    7.1960   -2.2930    0.0000 N   0  0
   11.5900   -1.7650    0.0000 N   0  0
    3.7320    1.7070    0.0000 C   0  0
    4.5980    2.2070    0.0000 C   0  0
    3.7320    0.7070    0.0000 C   0  0
    5.4640    1.7070    0.0000 C   0  0
    4.5980    0.2070    0.0000 C   0  0
    2.8660    2.2070    0.0000 C   0  0
    6.3300    0.2070    0.0000 C   0  0
    6.3300   -0.7930    0.0000 C   0  0
    2.8660    3.2070    0.0000 C   0  0
    7.1960   -1.2930    0.0000 C   0  0
    8.0620   -2.7930    0.0000 C   0  0
    6.3300   -2.7930    0.0000 C   0  0
    8.0620   -3.7930    0.0000 C   0  0
    6.3300   -3.7930    0.0000 C   0  0
    8.9560   -2.2580    0.0000 C   0  0
    9.8620   -2.7720    0.0000 C   0  0
    5.4360   -2.2580    0.0000 C   0  0
    8.9560   -4.3270    0.0000 C   0  0
    9.8620   -3.8140    0.0000 C   0  0
    5.4360   -4.3270    0.0000 C   0  0
    4.5300   -2.7720    0.0000 C   0  0
    4.5300   -3.8140    0.0000 C   0  0
   12.4580   -2.2620    0.0000 C   0  0
   11.5860   -0.7650    0.0000 C   0  0
  1 21  1  0
  1 22  1  0
  2  4  2  0
  2  5  2  0
  2  8  1  0
  2 24  1  0
  3 17  1  0
  6 12  1  0
  6 13  1  0
  6 15  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 31  1  0
  8 32  1  0
  9 10  1  0
  9 11  1  0
  9 14  1  0
 10 12  1  0
 11 13  1  0
 14 17  1  0
 15 16  1  0
 16 18  1  0
 19 21  2  0
 19 23  1  0
 20 22  2  0
 20 25  1  0
 21 26  1  0
 22 28  1  0
 23 24  2  0
 24 27  1  0
 25 29  2  0
 26 27  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01621

> <Synonyms>
Pipotiazine

> <Origin>
Drug

> <PreferredName>
Pipotiazine

> <Canonical_Smiles>
CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1

> <MMDid>
36253

> <Molecular_Formula>
C24H33N3O3S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.196334

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    6.3300   -3.2330    0.0000 S   0  0
    9.8600   -1.2080    0.0000 S   0  0
    9.3570   -0.3440    0.0000 O   0  0
   10.3640   -2.0730    0.0000 O   0  0
    4.5980    1.7670    0.0000 N   0  0
    2.8660    2.7670    0.0000 N   0  0
    6.3300   -1.2330    0.0000 N   0  0
   10.7240   -0.7050    0.0000 N   0  0
    3.7320    1.2670    0.0000 C   0  0
    4.5980    2.7670    0.0000 C   0  0
    5.4640    1.2670    0.0000 C   0  0
    2.8660    1.7670    0.0000 C   0  0
    3.7320    3.2670    0.0000 C   0  0
    5.4640    0.2670    0.0000 C   0  0
    6.3300   -0.2330    0.0000 C   0  0
    2.0000    3.2670    0.0000 C   0  0
    7.1960   -1.7330    0.0000 C   0  0
    5.4640   -1.7330    0.0000 C   0  0
    7.1960   -2.7330    0.0000 C   0  0
    5.4640   -2.7330    0.0000 C   0  0
    8.0900   -1.1980    0.0000 C   0  0
    8.9960   -1.7120    0.0000 C   0  0
    4.5700   -1.1980    0.0000 C   0  0
    8.0900   -3.2670    0.0000 C   0  0
    8.9960   -2.7540    0.0000 C   0  0
    4.5700   -3.2670    0.0000 C   0  0
    3.6640   -1.7120    0.0000 C   0  0
    3.6640   -2.7540    0.0000 C   0  0
   10.7200    0.2950    0.0000 C   0  0
   11.5920   -1.2020    0.0000 C   0  0
  1 19  1  0
  1 20  1  0
  2  3  2  0
  2  4  2  0
  2  8  1  0
  2 22  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 16  1  0
  7 15  1  0
  7 17  1  0
  7 18  1  0
  8 29  1  0
  8 30  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 14 15  1  0
 17 19  2  0
 17 21  1  0
 18 20  2  0
 18 23  1  0
 19 24  1  0
 20 26  1  0
 21 22  2  0
 22 25  1  0
 23 27  2  0
 24 25  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01622

> <Synonyms>
Thioproperazine

> <Origin>
Drug

> <PreferredName>
Thioproperazine

> <Canonical_Smiles>
CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1

> <MMDid>
36254

> <Molecular_Formula>
C22H30N4O2S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.181018

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    6.0010   -2.6770    0.0000 S   0  0
    5.1350   -1.1770    0.0000 O   0  0
    2.5370   -0.6770    0.0000 O   0  0
    2.5370   -2.6770    0.0000 O   0  0
    4.2690   -3.6770    0.0000 O   0  0
    3.4030    1.8230    0.0000 O   0  0
    4.2690    2.3230    0.0000 O   0  0
    6.1060    3.3180    0.0000 N   0  0
    5.1350    0.8230    0.0000 N   0  0
    7.5840    2.6600    0.0000 C   0  0  2  0  0  0
    6.0010    2.3230    0.0000 C   0  0
    6.9150    1.9160    0.0000 C   0  0
    7.0840    3.5260    0.0000 C   0  0
    4.2690   -0.6770    0.0000 C   0  0  2  0  0  0
    4.2690    0.3230    0.0000 C   0  0  1  0  0  0
    3.4030   -1.1770    0.0000 C   0  0  1  0  0  0
    8.5780    2.5550    0.0000 C   0  0
    3.4030   -2.1770    0.0000 C   0  0  1  0  0  0
    5.1350    1.8230    0.0000 C   0  0
    4.2690   -2.6770    0.0000 C   0  0  2  0  0  0
    3.4030    0.8230    0.0000 C   0  0  1  0  0  0
    5.1350   -2.1770    0.0000 C   0  0  1  0  0  0
    5.3620    3.9870    0.0000 C   0  0
    9.1660    3.3640    0.0000 C   0  0
    2.5370    0.3230    0.0000 C   0  0
   10.1600    3.2600    0.0000 C   0  0
    6.8670   -2.1770    0.0000 C   0  0
 22  1  1  6
  1 27  1  0
  2 14  1  0
  2 22  1  0
 16  3  1  1
 18  4  1  1
 20  5  1  6
  6 21  1  0
  7 19  2  0
  8 11  1  0
  8 13  1  0
  8 23  1  0
 15  9  1  1
  9 19  1  0
 10 12  1  0
 10 13  1  0
 10 17  1  6
 11 12  1  0
 11 19  1  0
 14 15  1  1
 14 16  1  0
 15 21  1  0
 16 18  1  0
 17 24  1  0
 18 20  1  0
 20 22  1  0
 21 25  1  1
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01627

> <Synonyms>
Lincomycin

> <Origin>
Drug

> <PreferredName>
Lincomycin

> <Canonical_Smiles>
CCC[C@@H]1CC(N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <MMDid>
36255

> <Molecular_Formula>
C18H34N2O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.213759

$$$$

  SciTegic01210910592D

 48 50  0  0  1  0            999 V2000
    3.7340   -4.0230    0.0000 C   0  0
    3.5340   -3.2210    0.0000 C   0  0
    2.7190   -3.0620    0.0000 N   0  0
    2.1370   -3.6550    0.0000 C   0  0
    2.3700   -4.4480    0.0000 C   0  0
    2.6350   -2.2280    0.0000 C   0  0
    3.0920   -1.5280    0.0000 C   0  0
    3.0140   -0.6680    0.0000 S   0  0
    3.8170   -0.5230    0.0000 O   0  0
    2.2630   -0.8800    0.0000 O   0  0
    2.4920    0.0320    0.0000 C   0  0
    2.9560    0.6800    0.0000 C   0  0
    2.4700    1.3490    0.0000 C   0  0
    1.6640    1.1400    0.0000 N   0  0
    1.6640    0.2880    0.0000 C   0  0
    1.3860   -0.5270    0.0000 C   0  0
    1.6770   -1.3480    0.0000 O   0  0
    0.9240   -1.2250    0.0000 O   0  0
    0.3420   -1.7760    0.0000 C   0  0
    0.7880   -2.5000    0.0000 C   0  0
    0.8010   -3.3330    0.0000 C   0  0
    1.5910   -2.5450    0.0000 C   0  0
   -0.3870   -2.1230    0.0000 C   0  0
   -0.3460   -2.9550    0.0000 C   0  0
   -1.1810   -2.2770    0.0000 C   0  0
   -1.9740   -2.2200    0.0000 C   0  0
   -2.7420   -1.9480    0.0000 C   0  0
   -3.1020   -2.6930    0.0000 O   0  0
   -3.4170   -1.4770    0.0000 N   0  0
   -3.9410   -0.8370    0.0000 C   0  0
   -4.2750   -0.0680    0.0000 C   0  0
   -4.3860    0.7670    0.0000 C   0  0
   -4.2630    1.5970    0.0000 C   0  0
   -3.9180    2.3600    0.0000 C   0  0
   -3.3770    3.0040    0.0000 C   0  0
   -3.9060    3.6560    0.0000 O   0  0
   -2.6830    3.4700    0.0000 C   0  0
   -1.9090    3.7330    0.0000 C   0  0
   -1.9920    4.5740    0.0000 O   0  0
   -1.0910    3.7630    0.0000 C   0  0
   -0.2870    3.5940    0.0000 C   0  0
    0.3530    4.1800    0.0000 O   0  0
    1.0510    3.6820    0.0000 C   0  0
    0.9300    2.7920    0.0000 C   0  0
    0.3210    3.1520    0.0000 N   0  0
    1.3840    2.0260    0.0000 C   0  0
    2.1240    2.4000    0.0000 O   0  0
   -5.0590    1.8490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 46  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 20 22  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 48  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 45  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01764

> <Synonyms>
Dalfopristin

> <Origin>
Drug

> <PreferredName>
Dalfopristin

> <Canonical_Smiles>
CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C)C)C(C)\C=C/C(=O)NC\C=C/C(=C\C(O)CC(=O)Cc3occ(n3)C2=O)/C

> <MMDid>
36256

> <Molecular_Formula>
C34H50N4O9S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.329852

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    2.2560   -4.6900    0.0000 O   0  0
    2.2560   -3.8640    0.0000 N   0  0
    1.5420   -3.4520    0.0000 C   0  0
    0.8270   -3.8640    0.0000 O   0  0
    1.5420   -2.6270    0.0000 C   0  0
    0.8270   -2.2140    0.0000 C   0  0
    0.8270   -1.3900    0.0000 C   0  0
    0.1130   -0.9770    0.0000 C   0  0
    0.1130   -0.1520    0.0000 C   0  0
   -0.6020    0.2600    0.0000 C   0  0
   -0.6020    1.0860    0.0000 C   0  0
    0.1130    1.4980    0.0000 O   0  0
   -1.3160    1.4980    0.0000 N   0  0
   -1.3160    2.3230    0.0000 C   0  0
   -0.6020    2.7360    0.0000 C   0  0
   -0.6020    3.5600    0.0000 C   0  0
   -1.3160    3.9730    0.0000 C   0  0
   -2.0310    3.5600    0.0000 C   0  0
   -2.0310    2.7360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02546

> <Synonyms>
Vorinostat

> <Origin>
Drug

> <PreferredName>
Vorinostat

> <Canonical_Smiles>
ONC(=O)CCCCCCC(=O)Nc1ccccc1

> <MMDid>
36257

> <Molecular_Formula>
C14H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.147393

$$$$

  SciTegic01210910592D

 85 88  0  0  1  0            999 V2000
    9.2970   -1.0000    0.0000 S   0  0
   10.1630   -0.5000    0.0000 S   0  0
    4.7310   -0.1990    0.0000 O   0  0
    5.8320   -1.0000    0.0000 O   0  0
    2.7090    2.7860    0.0000 O   0  0
    5.8320   -2.0000    0.0000 O   0  0
    8.9310   -2.6340    0.0000 O   0  0
    6.6990   -5.5000    0.0000 O   0  0
   11.0290   -5.0000    0.0000 O   0  0
    4.2840    6.0300    0.0000 O   0  0
   13.6270   -0.5000    0.0000 O   0  0
   14.4930   -4.0000    0.0000 O   0  0
    7.5650   -7.0000    0.0000 O   0  0
   13.6270    0.5000    0.0000 O   0  0
   17.9570   -4.0000    0.0000 O   0  0
   12.7610    4.0000    0.0000 O   0  0
   16.2250    5.0000    0.0000 O   0  0
    6.6990    0.5000    0.0000 N   0  0
    4.1950    1.4480    0.0000 N   0  0
    7.5650   -2.0000    0.0000 N   0  0
    3.8680    4.0730    0.0000 N   0  0
    7.5650   -4.0000    0.0000 N   0  0
    7.6720    5.3090    0.0000 N   0  0
   10.1630   -3.5000    0.0000 N   0  0
   12.7610   -4.0000    0.0000 N   0  0
   12.7610   -2.0000    0.0000 N   0  0
   11.8950    0.5000    0.0000 N   0  0
    4.9660   -5.5000    0.0000 N   0  0
    2.5900    6.3900    0.0000 N   0  0
    9.2970   -7.0000    0.0000 N   0  0
   13.6270    2.5000    0.0000 N   0  0
   14.4930    5.0000    0.0000 N   0  0
   16.2250    7.0000    0.0000 N   0  0
    5.8900    1.0880    0.0000 C   0  0  1  0  0  0
    6.1990    2.0390    0.0000 C   0  0
    7.1990    2.0390    0.0000 C   0  0
    7.5080    1.0880    0.0000 C   0  0
    4.9380    0.7790    0.0000 C   0  0
    6.6990   -0.5000    0.0000 C   0  0
    7.5650   -1.0000    0.0000 C   0  0  2  0  0  0
    4.4030    2.4260    0.0000 C   0  0  1  0  0  0
    8.4310   -0.5000    0.0000 C   0  0
    5.3540    2.7350    0.0000 C   0  0
    5.5620    3.7130    0.0000 C   0  0
    3.6600    3.0950    0.0000 C   0  0
    6.6990   -2.5000    0.0000 C   0  0
    6.6990   -3.5000    0.0000 C   0  0  2  0  0  0
    6.5130    4.0220    0.0000 C   0  0
    5.8320   -4.0000    0.0000 C   0  0
    6.7210    5.0000    0.0000 C   0  0
    9.2970   -4.0000    0.0000 C   0  0  2  0  0  0
    3.1250    4.7420    0.0000 C   0  0
    8.4310   -3.5000    0.0000 C   0  0
   11.0290   -1.0000    0.0000 C   0  0
    9.2970   -5.0000    0.0000 C   0  0
    5.8320   -5.0000    0.0000 C   0  0
   11.8950   -0.5000    0.0000 C   0  0  1  0  0  0
   11.8950   -3.5000    0.0000 C   0  0  2  0  0  0
   11.0290   -4.0000    0.0000 C   0  0
   13.6270   -2.5000    0.0000 C   0  0  2  0  0  0
    3.3330    5.7210    0.0000 C   0  0
    8.4310   -5.5000    0.0000 C   0  0
   12.7610   -1.0000    0.0000 C   0  0
   11.8950   -2.5000    0.0000 C   0  0
   13.6270   -3.5000    0.0000 C   0  0
   14.4930   -2.0000    0.0000 C   0  0
   11.2520   -1.7340    0.0000 C   0  0
    8.4310   -6.5000    0.0000 C   0  0
   15.3590   -2.5000    0.0000 C   0  0
   12.7610    1.0000    0.0000 C   0  0
   10.2670   -1.9080    0.0000 C   0  0
   11.5940   -0.7940    0.0000 C   0  0
   12.7610    2.0000    0.0000 C   0  0
   16.2250   -2.0000    0.0000 C   0  0
   15.3590   -3.5000    0.0000 C   0  0
    9.6240   -1.1420    0.0000 C   0  0
   10.9510   -0.0280    0.0000 C   0  0
   17.0910   -2.5000    0.0000 C   0  0
   16.2250   -4.0000    0.0000 C   0  0
    9.9660   -0.2020    0.0000 C   0  0
   17.0910   -3.5000    0.0000 C   0  0
   13.6270    3.5000    0.0000 C   0  0
   14.4930    4.0000    0.0000 C   0  0
   15.3590    5.5000    0.0000 C   0  0
   15.3590    6.5000    0.0000 C   0  0
  1  2  1  0
  1 42  1  0
  2 54  1  0
  3 38  2  0
  4 39  2  0
  5 45  2  0
  6 46  2  0
  7 53  2  0
  8 56  2  0
  9 59  2  0
 10 61  2  0
 11 63  2  0
 12 65  2  0
 13 68  2  0
 14 70  2  0
 15 81  1  0
 16 82  2  0
 17 84  2  0
 18 34  1  0
 18 37  1  0
 18 39  1  0
 19 38  1  0
 41 19  1  6
 20 40  1  0
 20 46  1  0
 21 45  1  0
 21 52  1  0
 22 47  1  0
 22 53  1  0
 23 50  1  0
 24 51  1  0
 24 59  1  0
 25 58  1  0
 25 65  1  0
 26 60  1  0
 26 63  1  0
 57 27  1  6
 27 70  1  0
 28 56  1  0
 29 61  1  0
 30 68  1  0
 31 73  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 35  1  0
 34 38  1  6
 35 36  1  0
 36 37  1  0
 40 39  1  6
 40 42  1  0
 41 43  1  0
 41 45  1  0
 43 44  1  0
 44 48  1  0
 46 47  1  0
 47 49  1  1
 48 50  1  0
 49 56  1  0
 51 53  1  0
 51 55  1  1
 52 61  1  0
 54 57  1  0
 55 62  1  0
 57 63  1  0
 58 59  1  0
 58 64  1  6
 60 65  1  0
 60 66  1  1
 62 68  1  0
 64 67  1  0
 66 69  1  0
 67 71  2  0
 67 72  1  0
 69 74  2  0
 69 75  1  0
 70 73  1  0
 71 76  1  0
 72 77  2  0
 74 78  1  0
 75 79  2  0
 76 80  2  0
 77 80  1  0
 78 81  2  0
 79 81  1  0
 82 83  1  0
 84 85  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02638

> <Synonyms>
Terlipressin

> <Origin>
Drug

> <PreferredName>
Terlipressin

> <Canonical_Smiles>
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N2)C(=O)NCC(=O)N

> <MMDid>
36258

> <Molecular_Formula>
C52H74N16O15S2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
16

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1226.496101

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.4020    1.1690    0.0000 S   0  0
    8.9160    4.9730    0.0000 O   0  0
    2.2660    0.6660    0.0000 O   0  0
    0.5380    1.6720    0.0000 O   0  0
    1.9060    2.0330    0.0000 O   0  0
    0.8990    0.3050    0.0000 O   0  0
    4.8250    7.9950    0.0000 N   0  0
    4.8250    9.9950    0.0000 N   0  0
    7.6590    2.7180    0.0000 C   0  0  2  0  0  0
    7.6590    3.7180    0.0000 C   0  0  2  0  0  0
    6.7930    2.2180    0.0000 C   0  0  1  0  0  0
    5.9270    2.7180    0.0000 C   0  0  2  0  0  0
    6.7930    4.2180    0.0000 C   0  0
    8.6060    2.4130    0.0000 C   0  0
    5.9270    3.7180    0.0000 C   0  0
    6.8090    1.1770    0.0000 C   0  0
    8.6060    4.0230    0.0000 C   0  0
    9.1890    3.2180    0.0000 C   0  0
    7.6590    4.7180    0.0000 C   0  0
    5.0170    2.2110    0.0000 C   0  0
    5.9110    0.6490    0.0000 C   0  0
    5.0090    1.1700    0.0000 C   0  0
    4.0900    2.7750    0.0000 C   0  0
    4.0740    0.6200    0.0000 C   0  0
    3.1430    2.2480    0.0000 C   0  0
    3.1340    1.1620    0.0000 C   0  0
    3.9590    8.4950    0.0000 C   0  0
    5.6910    8.4950    0.0000 C   0  0
    3.9590    9.4950    0.0000 C   0  0
    5.6910    9.4950    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  1  6  2  0
  2 17  2  0
  3 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 10  1  0
  9 11  1  0
  9 14  1  1
 10 13  1  6
 10 17  1  0
 10 19  1  1
 11 12  1  0
 11 16  1  6
 12 15  1  1
 12 20  1  0
 13 15  1  0
 14 18  1  0
 16 21  1  0
 17 18  1  0
 20 22  2  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04574

> <Synonyms>
Estropipate

> <Origin>
Drug

> <PreferredName>
Estropipate

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O.C5CNCCN5

> <MMDid>
36259

> <Molecular_Formula>
C22H32N2O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.203194

$$$$

  SciTegic01210910592D

 34 35  0  0  0  0            999 V2000
    6.3300    3.5000    0.0000 I   0  0
    2.8660   -3.5000    0.0000 I   0  0
    9.7940    3.5000    0.0000 I   0  0
    6.3300   -3.5000    0.0000 I   0  0
    8.0620    6.5000    0.0000 I   0  0
    4.5980   -6.5000    0.0000 I   0  0
    6.3300    2.5000    0.0000 O   0  0
    6.3300   -2.5000    0.0000 O   0  0
    6.3300    6.5000    0.0000 O   0  0
    2.8660   -6.5000    0.0000 O   0  0
    5.4640    5.0000    0.0000 O   0  0
    2.0000   -5.0000    0.0000 O   0  0
    8.0620    2.5000    0.0000 N   0  0
    4.5980   -2.5000    0.0000 N   0  0
    6.3300    0.5000    0.0000 C   0  0
    6.3300   -0.5000    0.0000 C   0  0
    7.1960    1.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    8.0620    3.5000    0.0000 C   0  0
    4.5980   -3.5000    0.0000 C   0  0
    7.1960    4.0000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    8.9280    4.0000    0.0000 C   0  0
    5.4640   -4.0000    0.0000 C   0  0
    7.1960    5.0000    0.0000 C   0  0
    3.7320   -5.0000    0.0000 C   0  0
    8.9280    5.0000    0.0000 C   0  0
    5.4640   -5.0000    0.0000 C   0  0
    8.0620    5.5000    0.0000 C   0  0
    4.5980   -5.5000    0.0000 C   0  0
    6.3300    5.5000    0.0000 C   0  0
    2.8660   -5.5000    0.0000 C   0  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  5 31  1  0
  6 32  1  0
  7 19  2  0
  8 20  2  0
  9 33  1  0
 10 34  1  0
 11 33  2  0
 12 34  2  0
 13 19  1  0
 13 21  1  0
 14 20  1  0
 14 22  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 21 23  2  0
 21 25  1  0
 22 24  2  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  2  0
 26 30  2  0
 27 31  2  0
 27 33  1  0
 28 32  2  0
 28 34  1  0
 29 31  1  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04711

> <Synonyms>
Iodipamide

> <Origin>
Drug

> <PreferredName>
Iodipamide

> <Canonical_Smiles>
OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(=O)O)c2I)c1I

> <MMDid>
36260

> <Molecular_Formula>
C20H14I6N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1139.511996

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
    2.0000    2.8400    0.0000 F   0  0
    2.0000    3.8400    0.0000 F   0  0
    6.3660    4.2060    0.0000 O   0  0
    7.8660   -0.1240    0.0000 N   0  0
    5.0290   -3.4090    0.0000 N   0  0
    3.4460   -3.7450    0.0000 N   0  0
    6.3660    2.4740    0.0000 N   0  0
    3.9460   -4.6110    0.0000 N   0  0
    8.3440   -2.0720    0.0000 C   0  0  1  0  0  0
    8.6030   -1.1060    0.0000 C   0  0  2  0  0  0
    5.8950   -2.9090    0.0000 C   0  0
    6.8090   -3.3160    0.0000 C   0  0
    6.0000   -1.9140    0.0000 C   0  0
   10.1760   -2.8310    0.0000 C   0  0
   10.4350   -1.8650    0.0000 C   0  0
    7.3660    0.7420    0.0000 C   0  0
    7.8660    1.6080    0.0000 C   0  0
    4.1160   -3.0020    0.0000 C   0  0
    7.3660    2.4740    0.0000 C   0  0  1  0  0  0
    4.9250   -4.4030    0.0000 C   0  0
    3.9080   -2.0240    0.0000 C   0  0
    5.6680   -5.0720    0.0000 C   0  0
    7.8660    3.3400    0.0000 C   0  0
    4.8660    3.3400    0.0000 C   0  0
    5.8660    3.3400    0.0000 C   0  0
    2.9570   -1.7150    0.0000 C   0  0
    4.6510   -1.3550    0.0000 C   0  0
    4.3660    2.4740    0.0000 C   0  0
    4.3660    4.2060    0.0000 C   0  0
    3.3660    2.4740    0.0000 C   0  0
    3.3660    4.2060    0.0000 C   0  0
    2.8660    3.3400    0.0000 C   0  0
    7.3660    4.2060    0.0000 C   0  0
    8.8660    3.3400    0.0000 C   0  0
    7.8660    5.0720    0.0000 C   0  0
    9.3660    4.2060    0.0000 C   0  0
    8.8660    5.0720    0.0000 C   0  0
  1 32  1  0
  2 32  1  0
  3 25  2  0
  4  9  1  0
  4 10  1  0
  4 16  1  0
  5 11  1  0
  5 18  1  0
  5 20  1  0
  6  8  1  0
  6 18  2  0
 19  7  1  6
  7 25  1  0
  8 20  2  0
  9 12  1  0
  9 14  1  6
 10 13  1  1
 10 15  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 16 17  1  0
 19 17  1  0
 18 21  1  0
 19 23  1  0
 20 22  1  0
 21 26  1  0
 21 27  1  0
 23 33  2  0
 23 34  1  0
 24 25  1  0
 24 28  1  0
 24 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 32  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04835

> <Synonyms>
Maraviroc

> <Origin>
Drug

> <PreferredName>
Maraviroc

> <Canonical_Smiles>
CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5

> <MMDid>
36261

> <Molecular_Formula>
C29H41F2N5O

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.3279164

$$$$

  SciTegic01210910592D

 26 30  0  0  1  0            999 V2000
    8.8850    1.2260    0.0000 Cl  0  0
    3.0480    0.7100    0.0000 O   0  0
    9.8050   -2.3200    0.0000 O   0  0
    2.0000    1.2820    0.0000 O   0  0
    7.1520   -0.7740    0.0000 C   0  0  1  0  0  0
    6.2860   -0.2740    0.0000 C   0  0  2  0  0  0
    7.1360   -1.8160    0.0000 C   0  0  2  0  0  0
    4.4860    0.7460    0.0000 C   0  0  2  0  0  0
    5.3930    1.2600    0.0000 C   0  0  2  0  0  0
    6.2860    0.7260    0.0000 C   0  0  2  0  0  0
    8.0340   -2.3440    0.0000 C   0  0  1  0  0  0
    7.1280   -2.8580    0.0000 C   0  0
    5.3930   -0.8090    0.0000 C   0  0
    4.4860   -0.2950    0.0000 C   0  0
    3.7240    1.4470    0.0000 C   0  0  1  0  0  0
    5.1820    2.2740    0.0000 C   0  0
    8.0190   -0.2740    0.0000 C   0  0
    4.1540    2.3900    0.0000 C   0  0
    6.2860   -1.2740    0.0000 C   0  0
    7.1520    1.2260    0.0000 C   0  0
    3.6170    0.2530    0.0000 C   0  0
    8.9370   -1.8230    0.0000 C   0  0
    8.0190    0.7260    0.0000 C   0  0
    8.9290   -0.7810    0.0000 C   0  0
    2.8140    1.8620    0.0000 C   0  0
    2.7190    2.8580    0.0000 C   0  0
  1 23  1  0
 15  2  1  6
  3 22  2  0
  4 25  2  0
  5  6  1  0
  5  7  1  6
  5 17  1  0
  5 19  1  1
  6 10  1  0
  6 13  1  1
  7 11  1  0
  7 12  1  6
  8  9  1  0
  8 14  1  6
  8 15  1  0
  8 21  1  1
  9 10  1  0
  9 16  1  1
 10 20  1  6
 11 12  1  6
 11 22  1  0
 13 14  1  0
 15 18  1  0
 15 25  1  1
 16 18  1  0
 17 23  1  0
 17 24  2  0
 20 23  2  0
 22 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04839

> <Synonyms>
Cyproterone

> <Origin>
Drug

> <PreferredName>
Cyproterone

> <Canonical_Smiles>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
36262

> <Molecular_Formula>
C22H27ClO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.16487271

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    2.0000   -0.9650    0.0000 F   0  0
    8.0000   -4.4290    0.0000 F   0  0
   11.2790   -0.9930    0.0000 O   0  0
   11.5880    1.5760    0.0000 N   0  0
    9.0000    0.7670    0.0000 N   0  0
   12.5390    0.2670    0.0000 N   0  0
   11.0000    0.7670    0.0000 C   0  0
   10.5000   -0.0990    0.0000 C   0  0
   10.5000    1.6330    0.0000 C   0  0
    9.5000   -0.0990    0.0000 C   0  0
    9.5000    1.6330    0.0000 C   0  0
   11.5880   -0.0420    0.0000 C   0  0
   12.5390    1.2670    0.0000 C   0  0
    8.0000    0.7670    0.0000 C   0  0
   11.2790    2.5270    0.0000 C   0  0
    7.5000   -0.0990    0.0000 C   0  0
    6.5000   -0.0990    0.0000 C   0  0
    6.0000   -0.9650    0.0000 C   0  0
   10.3010    2.7350    0.0000 C   0  0
   11.9480    3.2700    0.0000 C   0  0
    5.0000   -0.9650    0.0000 C   0  0
    6.5000   -1.8310    0.0000 C   0  0
    9.9920    3.6860    0.0000 C   0  0
   11.6390    4.2210    0.0000 C   0  0
   10.6610    4.4290    0.0000 C   0  0
    4.5000   -1.8310    0.0000 C   0  0
    7.5000   -1.8310    0.0000 C   0  0
    4.5000   -0.0990    0.0000 C   0  0
    6.0000   -2.6970    0.0000 C   0  0
    3.5000   -1.8310    0.0000 C   0  0
    8.0000   -2.6970    0.0000 C   0  0
    3.5000   -0.0990    0.0000 C   0  0
    6.5000   -3.5630    0.0000 C   0  0
    3.0000   -0.9650    0.0000 C   0  0
    7.5000   -3.5630    0.0000 C   0  0
  1 34  1  0
  2 35  1  0
  3 12  2  0
  4  7  1  0
  4 13  1  0
  4 15  1  0
  5 10  1  0
  5 11  1  0
  5 14  1  0
  6 12  1  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  9 11  1  0
 14 16  1  0
 15 19  2  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 26  2  0
 21 28  1  0
 22 27  2  0
 22 29  1  0
 23 25  2  0
 24 25  1  0
 26 30  1  0
 27 31  1  0
 28 32  2  0
 29 33  2  0
 30 34  2  0
 31 35  2  0
 32 34  1  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04842

> <Synonyms>
Fluspirilene

> <Origin>
Drug

> <PreferredName>
Fluspirilene

> <Canonical_Smiles>
Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5

> <MMDid>
36263

> <Molecular_Formula>
C29H31F2N3O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.2435184

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    5.4640   -0.6160    0.0000 O   0  0
    4.0980    0.0180    0.0000 O   0  0
    6.3300    0.8840    0.0000 O   0  0
    7.1960   -2.6160    0.0000 N   0  3
    6.3300   -2.1160    0.0000 C   0  0
    8.0620   -2.1160    0.0000 C   0  0
    6.3300   -1.1160    0.0000 C   0  0
    8.0620   -1.1160    0.0000 C   0  0
    7.1960   -0.6160    0.0000 C   0  0
    6.6960   -3.4820    0.0000 C   0  0
    7.6960   -3.4820    0.0000 C   0  0
    5.4640    0.3840    0.0000 C   0  0
    4.5980    0.8840    0.0000 C   0  0
    3.7320    1.3840    0.0000 C   0  0
    5.0980    1.7500    0.0000 C   0  0
    2.8660    0.8840    0.0000 C   0  0
    4.5980    2.6160    0.0000 C   0  0
    3.7320    2.3840    0.0000 C   0  0
    6.0980    1.7500    0.0000 C   0  0
    2.0000    1.3840    0.0000 C   0  0
    5.0980    3.4820    0.0000 C   0  0
    2.8660    2.8840    0.0000 C   0  0
    6.5980    2.6160    0.0000 C   0  0
    2.0000    2.3840    0.0000 C   0  0
    6.0980    3.4820    0.0000 C   0  0
  1  7  1  0
  1 12  1  0
  2 13  1  0
  3 12  2  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  4 11  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  2  0
 14 18  1  0
 15 17  2  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 22 24  1  0
 23 25  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04843

> <Synonyms>
Mepenzolate

> <Origin>
Drug

> <PreferredName>
Mepenzolate

> <Canonical_Smiles>
C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
36264

> <Molecular_Formula>
C21H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
340.191818

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    3.8770   -3.0370    0.0000 S   0  0
    6.7780    1.2620    0.0000 O   0  0
    3.6560    4.2020    0.0000 O   0  0
    3.4900   -0.6090    0.0000 O   0  0
    3.5730    1.2970    0.0000 O   0  0
    4.7240    0.0250    0.0000 O   0  0
    6.0050   -0.0870    0.0000 N   0  0
    5.4910   -3.1500    0.0000 N   0  0
    6.7780    2.2630    0.0000 C   0  0  1  0  0  0
    7.6440    1.7630    0.0000 C   0  0  2  0  0  0
    5.9120    1.7630    0.0000 C   0  0
    7.6440    0.7630    0.0000 C   0  0
    5.9120    2.7630    0.0000 C   0  0
    5.0460    2.2630    0.0000 C   0  0
    7.0050   -0.0870    0.0000 C   0  0  1  0  0  0
    5.0460    3.2630    0.0000 C   0  0
    4.1800    3.7630    0.0000 C   0  0  1  0  0  0
    3.3140    3.2630    0.0000 C   0  0  1  0  0  0
    3.3140    2.2630    0.0000 C   0  0  2  0  0  0
    6.0650   -0.4290    0.0000 C   0  0
    2.8660    0.5900    0.0000 C   0  0
    5.0460    4.2630    0.0000 C   0  0
    2.6070    1.5560    0.0000 C   0  0
    3.8320    0.3310    0.0000 C   0  0  2  0  0  0
    4.3320   -0.5350    0.0000 C   0  0
    5.2980   -0.7940    0.0000 C   0  0
    2.3480    2.5220    0.0000 C   0  0
    5.2990    0.2140    0.0000 C   0  0
    2.0000    0.0900    0.0000 C   0  0
    2.0000    1.0900    0.0000 C   0  0
    5.8920   -1.4140    0.0000 C   0  0
    5.2490   -2.1800    0.0000 C   0  0
    4.2510   -2.1100    0.0000 C   0  0
    4.6430   -3.6800    0.0000 C   0  0
    4.5730   -4.6770    0.0000 C   0  0
  1 33  1  0
  1 34  1  0
  2  9  1  0
  2 10  1  0
 18  3  1  1
  4 24  1  0
  5 23  2  0
  6 26  2  0
  7 15  1  0
  7 26  1  0
  8 32  1  0
  8 34  2  0
  9 10  1  0
  9 11  1  6
  9 13  1  1
 10 12  1  6
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 20  1  1
 16 17  1  0
 17 18  1  0
 17 22  1  1
 18 19  1  0
 19 23  1  6
 19 27  1  0
 20 28  1  0
 20 31  2  0
 21 23  1  0
 21 24  1  0
 21 29  1  0
 21 30  1  0
 24 25  1  6
 25 26  1  0
 31 32  1  0
 32 33  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04845

> <Synonyms>
Ixabepilone

> <Origin>
Drug

> <PreferredName>
Ixabepilone

> <Canonical_Smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C

> <MMDid>
36265

> <Molecular_Formula>
C27H42N2O5S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.281444

$$$$

  SciTegic01210910592D

 39 43  0  0  0  0            999 V2000
    2.3660    2.6920    0.0000 F   0  0
    3.3660    0.9600    0.0000 F   0  0
    2.0000    1.3260    0.0000 F   0  0
    5.4640    0.3260    0.0000 O   0  0
    4.5980    4.8260    0.0000 N   0  0
    6.3300    1.8260    0.0000 N   0  0
    8.0620   -2.1740    0.0000 N   0  0
    4.0980    6.3650    0.0000 N   0  0
    7.1960   -3.6740    0.0000 N   0  0
    6.3300   -2.1740    0.0000 N   0  0
    7.1960   -6.6740    0.0000 N   0  0
    4.5980    3.8260    0.0000 C   0  0
    5.4640    2.3260    0.0000 C   0  0
    3.7320    2.3260    0.0000 C   0  0
    5.4640    3.3260    0.0000 C   0  0
    3.7320    3.3260    0.0000 C   0  0
    4.5980    1.8260    0.0000 C   0  0
    7.1960    0.3260    0.0000 C   0  0
    8.0620   -1.1740    0.0000 C   0  0
    8.9280   -0.6740    0.0000 C   0  0
    7.1960   -0.6740    0.0000 C   0  0
    6.3300    0.8260    0.0000 C   0  0
    5.4070    5.4140    0.0000 C   0  0
    8.0620    0.8260    0.0000 C   0  0
    8.9280    0.3260    0.0000 C   0  0
    2.8660    1.8260    0.0000 C   0  0
    3.7890    5.4140    0.0000 C   0  0
    5.0980    6.3650    0.0000 C   0  0
    9.7940   -1.1740    0.0000 C   0  0
    7.1960   -2.6740    0.0000 C   0  0
    5.6860    7.1740    0.0000 C   0  0
    6.3300   -4.1740    0.0000 C   0  0
    6.3300   -5.1740    0.0000 C   0  0
    5.4640   -3.6740    0.0000 C   0  0
    5.4640   -2.6740    0.0000 C   0  0
    5.4640   -5.6740    0.0000 C   0  0
    7.1960   -5.6740    0.0000 C   0  0
    5.4640   -6.6740    0.0000 C   0  0
    6.3300   -7.1740    0.0000 C   0  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
  4 22  2  0
  5 12  1  0
  5 23  1  0
  5 27  1  0
  6 13  1  0
  6 22  1  0
  7 19  1  0
  7 30  1  0
  8 27  2  0
  8 28  1  0
  9 30  1  0
  9 32  2  0
 10 30  2  0
 10 35  1  0
 11 37  2  0
 11 39  1  0
 12 15  2  0
 12 16  1  0
 13 15  1  0
 13 17  2  0
 14 16  2  0
 14 17  1  0
 14 26  1  0
 18 21  1  0
 18 22  1  0
 18 24  2  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 20 29  1  0
 23 28  2  0
 24 25  1  0
 28 31  1  0
 32 33  1  0
 32 34  1  0
 33 36  2  0
 33 37  1  0
 34 35  2  0
 36 38  1  0
 38 39  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04868

> <Synonyms>
Nilotinib

> <Origin>
Drug

> <PreferredName>
Nilotinib

> <Canonical_Smiles>
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F

> <MMDid>
36266

> <Molecular_Formula>
C28H22F3N7O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.1837926

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    3.7690    1.8200    0.0000 O   0  0
    2.5370    0.9540    0.0000 O   0  0
    4.2690   -2.0460    0.0000 O   0  0
    2.5370   -1.0460    0.0000 O   0  0
    5.7690    1.8200    0.0000 O   0  0
    8.5990   -0.5460    0.0000 O   0  0
    7.7330    0.9540    0.0000 O   0  0
    6.0010   -1.0460    0.0000 N   0  0
    4.2690    0.9540    0.0000 C   0  0  2  0  0  0
    5.1350   -0.5460    0.0000 C   0  0  1  0  0  0
    5.1350    0.4540    0.0000 C   0  0
    3.4030    0.4540    0.0000 C   0  0  2  0  0  0
    4.2690   -1.0460    0.0000 C   0  0  1  0  0  0
    3.4030   -0.5460    0.0000 C   0  0  1  0  0  0
    4.7690    1.8200    0.0000 C   0  0
    6.8670   -0.5460    0.0000 C   0  0
    7.7330   -1.0460    0.0000 C   0  0
    6.8670    0.4540    0.0000 C   0  0
  9  1  1  6
 12  2  1  6
 13  3  1  6
 14  4  1  1
  5 15  1  0
  6 17  1  0
  7 18  1  0
 10  8  1  6
  8 16  1  0
  9 11  1  0
  9 12  1  0
  9 15  1  1
 10 11  1  0
 10 13  1  0
 12 14  1  0
 13 14  1  0
 16 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04878

> <Synonyms>
Voglibose

> <Origin>
Drug

> <PreferredName>
Voglibose

> <Canonical_Smiles>
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
36267

> <Molecular_Formula>
C10H21NO7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.131804

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    2.8660   -3.0580    0.0000 S   0  0
    2.0000    1.4420    0.0000 O   0  0
    5.2220    3.5580    0.0000 O   0  0
    3.8370    2.4360    0.0000 N   0  0
    5.3150    1.7780    0.0000 N   0  0
    3.7320    1.4420    0.0000 C   0  0
    4.6460    1.0350    0.0000 C   0  0
    2.8660    0.9420    0.0000 C   0  0
    2.8660   -0.0580    0.0000 C   0  0
    4.8150    2.6440    0.0000 C   0  0
    4.8540    0.0570    0.0000 C   0  0
    3.7320   -0.5580    0.0000 C   0  0
    2.0000   -0.5580    0.0000 C   0  0
    2.8660   -2.0580    0.0000 C   0  0
    3.7320   -1.5580    0.0000 C   0  0
    2.0000   -1.5580    0.0000 C   0  0
    2.0000   -3.5580    0.0000 C   0  0
  1 14  1  0
  1 17  1  0
  2  8  2  0
  3 10  2  0
  4  6  1  0
  4 10  1  0
  5  7  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  7 11  1  0
  8  9  1  0
  9 12  2  0
  9 13  1  0
 12 15  1  0
 13 16  2  0
 14 15  2  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04880

> <Synonyms>
Enoximone

> <Origin>
Drug

> <PreferredName>
Enoximone

> <Canonical_Smiles>
CSc1ccc(cc1)C(=O)C2=C(C)NC(=O)N2

> <MMDid>
36268

> <Molecular_Formula>
C12H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.061949

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    5.4640   -5.9050    0.0000 Cl  0  0
    4.5980   -1.4050    0.0000 O   0  0
    2.8660    5.5950    0.0000 O   0  0
    2.0000    4.0950    0.0000 O   0  0
    4.5980    1.5950    0.0000 N   0  0
    6.3300   -0.4050    0.0000 N   0  0
    4.5980   -0.4050    0.0000 C   0  0
    3.7320    0.0950    0.0000 C   0  0
    5.4640    0.0950    0.0000 C   0  0
    3.7320    1.0950    0.0000 C   0  0
    5.4640    1.0950    0.0000 C   0  0
    4.5980    2.5950    0.0000 C   0  0
    3.7320    3.0950    0.0000 C   0  0
    5.4640   -1.9050    0.0000 C   0  0
    3.7320    4.0950    0.0000 C   0  0
    5.4640   -2.9050    0.0000 C   0  0
    6.3300   -1.4050    0.0000 C   0  0
    6.3300   -3.4050    0.0000 C   0  0
    4.5980   -3.4050    0.0000 C   0  0
    2.8660    4.5950    0.0000 C   0  0
    7.1960   -1.9050    0.0000 C   0  0
    6.3300   -4.4050    0.0000 C   0  0
    4.5980   -4.4050    0.0000 C   0  0
    8.0620   -1.4050    0.0000 C   0  0
    5.4640   -4.9050    0.0000 C   0  0
    7.1960    0.0950    0.0000 C   0  0
    8.0620   -0.4050    0.0000 C   0  0
  1 25  1  0
  2  7  1  0
  2 14  1  0
  3 20  1  0
  4 20  2  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 17  2  0
  6 26  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 20  1  0
 16 18  2  0
 16 19  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 21 24  2  0
 22 25  2  0
 23 25  1  0
 24 27  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04890

> <Synonyms>
Bepotastine

> <Origin>
Drug

> <PreferredName>
Bepotastine

> <Canonical_Smiles>
OC(=O)CCCN1CCC(CC1)OC(c2ccc(Cl)cc2)c3ccccn3

> <MMDid>
36269

> <Molecular_Formula>
C21H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.15537071

$$$$

  SciTegic01210910592D

 80 86  0  0  1  0            999 V2000
    7.7290    0.5480    0.0000 S   0  0
    8.5950    1.0480    0.0000 S   0  0
    5.9970   -1.4520    0.0000 O   0  0
    9.4610   -3.4520    0.0000 O   0  0
    4.2650   -0.4520    0.0000 O   0  0
   12.9250   -2.4520    0.0000 O   0  0
    4.2650    0.5480    0.0000 O   0  0
   12.1780    0.7210    0.0000 O   0  0
    3.3990    1.0480    0.0000 O   0  0
   12.4010    1.9870    0.0000 O   0  0
   16.3900   -2.4520    0.0000 O   0  0
    5.9970   -2.4520    0.0000 N   0  0
    8.5950   -1.9520    0.0000 N   0  0
   11.1930   -2.4520    0.0000 N   0  0
    5.9970   -0.4520    0.0000 N   0  0
   11.1930   -0.4520    0.0000 N   0  0
    7.6060   -0.5720    0.0000 N   0  0
    5.1310    2.0480    0.0000 N   0  0
    7.4700   -6.8040    0.0000 N   0  0
   10.6690    1.9870    0.0000 N   0  0
    2.5670    5.4880    0.0000 N   0  0
    2.3990    2.0480    0.0000 N   0  0
   10.6690    3.9870    0.0000 N   0  0
    7.7290   -2.4520    0.0000 C   0  0
    5.1310   -1.9520    0.0000 C   0  0
    8.0710   -3.3920    0.0000 C   0  0
    4.2650   -2.4520    0.0000 C   0  0
   10.3270   -1.9520    0.0000 C   0  0
    7.4290   -4.1580    0.0000 C   0  0
    6.8630   -1.9520    0.0000 C   0  0
   10.1540   -0.9680    0.0000 C   0  0
    9.4610   -2.4520    0.0000 C   0  0
    5.1310   -0.9520    0.0000 C   0  0
    9.2140   -0.6260    0.0000 C   0  0
    7.7710   -5.0980    0.0000 C   0  0
    3.3990   -1.9520    0.0000 C   0  0
    4.2650   -3.4520    0.0000 C   0  0
   12.0590   -0.9520    0.0000 C   0  0
    5.9970    0.5480    0.0000 C   0  0
    8.9410    0.3300    0.0000 C   0  0
   12.0590   -1.9520    0.0000 C   0  0
   12.9250   -0.4520    0.0000 C   0  0
    7.1280   -5.8640    0.0000 C   0  0
    8.3900   -1.1820    0.0000 C   0  0
    7.9410    0.3640    0.0000 C   0  0
    6.8630    1.0480    0.0000 C   0  0
    5.1310    1.0480    0.0000 C   0  0
    4.2650    2.5480    0.0000 C   0  0
    4.2650    3.5480    0.0000 C   0  0
   10.3270    1.0480    0.0000 C   0  0
    9.4690    1.1790    0.0000 C   0  0
   11.1930    0.5480    0.0000 C   0  0
   13.7920   -0.9520    0.0000 C   0  0
    3.7650    4.4140    0.0000 C   0  0
    7.4700    1.2460    0.0000 C   0  0
    9.4610    0.5480    0.0000 C   0  0
    4.1700    5.3220    0.0000 C   0  0
    8.9980    2.0610    0.0000 C   0  0
    7.9990    2.0950    0.0000 C   0  0
    3.3990    2.0480    0.0000 C   0  0
    3.4260    5.9890    0.0000 C   0  0
    2.7760    4.5170    0.0000 C   0  0
   14.6580   -0.4520    0.0000 C   0  0
   13.7920   -1.9520    0.0000 C   0  0
   11.5350    2.4870    0.0000 C   0  0
   11.5350    3.4870    0.0000 C   0  0
    5.1210    5.6320    0.0000 C   0  0
    3.6320    6.9680    0.0000 C   0  0
   12.4010    3.9870    0.0000 C   0  0
   15.5240   -0.9520    0.0000 C   0  0
   14.6580   -2.4520    0.0000 C   0  0
   15.5240   -1.9520    0.0000 C   0  0
    5.3270    6.6110    0.0000 C   0  0
    4.5830    7.2780    0.0000 C   0  0
   12.4010    4.9870    0.0000 C   0  0
   11.5350    5.4870    0.0000 C   0  0
   13.2680    5.4870    0.0000 C   0  0
   11.5350    6.4870    0.0000 C   0  0
   13.2680    6.4870    0.0000 C   0  0
   12.4010    6.9870    0.0000 C   0  0
  1  2  1  0
  1 46  1  0
  2 56  1  0
  3 30  2  0
  4 32  2  0
  5 33  2  0
  6 41  2  0
  7 47  2  0
  8 52  2  0
  9 60  2  0
 10 65  2  0
 11 72  1  0
 12 25  1  0
 12 30  1  0
 13 24  1  0
 13 32  1  0
 14 28  1  0
 14 41  1  0
 15 33  1  0
 15 39  1  0
 16 38  1  0
 16 52  1  0
 17 44  1  0
 17 45  1  0
 18 47  1  0
 18 48  1  0
 19 43  1  0
 20 50  1  0
 20 65  1  0
 21 61  1  0
 21 62  1  0
 22 60  1  0
 23 66  1  0
 24 26  1  0
 24 30  1  0
 25 27  1  0
 25 33  1  0
 26 29  1  0
 27 36  1  0
 27 37  1  0
 28 31  1  0
 28 32  1  0
 29 35  1  0
 31 34  1  0
 34 40  1  0
 34 44  2  0
 35 43  1  0
 38 41  1  0
 38 42  1  0
 39 46  1  0
 39 47  1  0
 40 45  2  0
 40 51  1  0
 42 53  1  0
 45 55  1  0
 48 49  1  0
 48 60  1  0
 49 54  1  0
 50 52  1  0
 50 56  1  0
 51 58  2  0
 53 63  2  0
 53 64  1  0
 54 57  1  0
 54 62  2  0
 55 59  2  0
 57 61  2  0
 57 67  1  0
 58 59  1  0
 61 68  1  0
 63 70  1  0
 64 71  2  0
 65 66  1  0
 66 69  1  0
 67 73  2  0
 68 74  2  0
 69 75  1  0
 70 72  2  0
 71 72  1  0
 73 74  1  0
 75 76  2  0
 75 77  1  0
 76 78  1  0
 77 79  2  0
 78 80  2  0
 79 80  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04894

> <Synonyms>
Vapreotide

> <Origin>
Drug

> <PreferredName>
Vapreotide

> <Canonical_Smiles>
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CSSCC(NC1=O)C(=O)NC(Cc5c[nH]c6ccccc56)C(=O)N)NC(=O)C(N)Cc7ccccc7

> <MMDid>
36270

> <Molecular_Formula>
C57H70N12O9S2

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
12

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1130.483015

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    4.5980    1.5070    0.0000 O   0  0
    3.7320    0.0070    0.0000 N   0  0
    6.8300    2.3730    0.0000 N   0  0
    5.4640    0.0070    0.0000 C   0  0  2  0  0  0
    5.9640    0.8730    0.0000 C   0  0  2  0  0  0
    6.4640    0.0070    0.0000 C   0  0
    5.9640    1.8730    0.0000 C   0  0
    5.4640   -0.9930    0.0000 C   0  0
    4.5980    0.5070    0.0000 C   0  0
    6.3300   -1.4930    0.0000 C   0  0
    4.5980   -1.4930    0.0000 C   0  0
    3.7320   -0.9930    0.0000 C   0  0
    2.8660    0.5070    0.0000 C   0  0
    6.3300   -2.4930    0.0000 C   0  0
    4.5980   -2.4930    0.0000 C   0  0
    5.4640   -2.9930    0.0000 C   0  0
    2.8660   -1.4930    0.0000 C   0  0
    2.0000    0.0070    0.0000 C   0  0
  1  9  2  0
  2  9  1  0
  2 12  1  0
  2 13  1  0
  3  7  1  0
  4  5  1  0
  4  6  1  0
  4  8  1  6
  4  9  1  1
  5  6  1  0
  5  7  1  1
  8 10  2  0
  8 11  1  0
 10 14  1  0
 11 15  2  0
 12 17  1  0
 13 18  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04896

> <Synonyms>
Milnacipran

> <Origin>
Drug

> <PreferredName>
Milnacipran

> <Canonical_Smiles>
CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2

> <MMDid>
36271

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    8.0000   -3.0890    0.0000 O   0  0
    8.4910   -1.2570    0.0000 O   0  0
    3.5000   -5.6870    0.0000 O   0  0
    3.5000   -3.9550    0.0000 O   0  0
    7.6250    6.2430    0.0000 O   0  0
    6.5000   -2.2230    0.0000 N   0  0
    5.5000   -3.9550    0.0000 N   0  0
    7.6250    0.2430    0.0000 N   0  0
    9.3570    5.2430    0.0000 N   0  0
    7.6250    5.2430    0.0000 N   0  0
    7.0000   -4.8210    0.0000 C   0  0
    6.5000   -3.9550    0.0000 C   0  0  2  0  0  0
    6.5000   -5.6870    0.0000 C   0  0
    8.0000   -4.8210    0.0000 C   0  0
    7.0000   -6.5530    0.0000 C   0  0
    8.5000   -5.6870    0.0000 C   0  0
    6.7590   -1.2570    0.0000 C   0  0  1  0  0  0
    8.0000   -6.5530    0.0000 C   0  0
    5.5340   -1.9640    0.0000 C   0  0
    5.7930   -0.9980    0.0000 C   0  0
    7.0000   -3.0890    0.0000 C   0  0
    7.6250   -0.7570    0.0000 C   0  0
    5.0000   -4.8210    0.0000 C   0  0
    4.0000   -4.8210    0.0000 C   0  0
    8.4910    0.7430    0.0000 C   0  0
    8.4910    1.7430    0.0000 C   0  0
    7.6250    2.2430    0.0000 C   0  0
    9.3570    2.2430    0.0000 C   0  0
    2.5000   -5.6870    0.0000 C   0  0
    7.6250    3.2430    0.0000 C   0  0
    9.3570    3.2430    0.0000 C   0  0
    8.4910    3.7430    0.0000 C   0  0
    2.0000   -6.5530    0.0000 C   0  0
    8.4910    4.7430    0.0000 C   0  0
  1 21  2  0
  2 22  2  0
  3 24  1  0
  3 29  1  0
  4 24  2  0
  5 10  1  0
  6 17  1  0
  6 19  1  0
  6 21  1  0
 12  7  1  1
  7 23  1  0
  8 22  1  0
  8 25  1  0
  9 34  1  0
 10 34  2  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 12 21  1  0
 13 15  1  0
 14 16  1  0
 15 18  1  0
 16 18  1  0
 17 20  1  0
 17 22  1  1
 19 20  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 30  1  0
 28 31  2  0
 29 33  1  0
 30 32  2  0
 31 32  1  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04898

> <Synonyms>
Ximelagatran

> <Origin>
Drug

> <PreferredName>
Ximelagatran

> <Canonical_Smiles>
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)\C(=N\O)\N

> <MMDid>
36272

> <Molecular_Formula>
C24H35N5O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.26382

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    3.8660   -5.1830    0.0000 Cl  0  0
    5.5980   -5.1830    0.0000 Cl  0  0
    4.2320   -0.8170    0.0000 O   0  0
    2.5000   -0.8170    0.0000 O   0  0
    5.9640    3.1830    0.0000 O   0  0
    2.8660   -3.1830    0.0000 C   0  0
    3.8660   -3.1830    0.0000 C   0  0
    3.3660   -2.3170    0.0000 C   0  0
    2.8660   -4.1830    0.0000 C   0  0
    2.0000   -2.6830    0.0000 C   0  0
    4.7320   -3.6830    0.0000 C   0  0
    3.3660   -1.3170    0.0000 C   0  0
    4.7320   -4.6830    0.0000 C   0  0
    4.2320    0.1830    0.0000 C   0  0
    5.0980    0.6830    0.0000 C   0  0
    5.0980    1.6830    0.0000 C   0  0
    5.9640    0.1830    0.0000 C   0  0
    5.9640    2.1830    0.0000 C   0  0
    6.8300    0.6830    0.0000 C   0  0
    6.8300    1.6830    0.0000 C   0  0
    6.8300    3.6830    0.0000 C   0  0
    7.6960    3.1830    0.0000 C   0  0
    6.8300    4.6830    0.0000 C   0  0
    8.5620    3.6830    0.0000 C   0  0
    7.6960    5.1830    0.0000 C   0  0
    8.5620    4.6830    0.0000 C   0  0
  1 13  1  0
  2 13  1  0
  3 12  1  0
  3 14  1  0
  4 12  2  0
  5 18  1  0
  5 21  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8 12  1  0
 11 13  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04930

> <Synonyms>
Permethrin

> <Origin>
Drug

> <PreferredName>
Permethrin

> <Canonical_Smiles>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2

> <MMDid>
36273

> <Molecular_Formula>
C21H20Cl2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.07895042

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    5.4640   -1.0190    0.0000 Cl  0  0
    2.0000   -1.0190    0.0000 Cl  0  0
    3.7320   -0.0190    0.0000 O   0  0
    3.7890    2.0680    0.0000 N   0  0
    5.4070    2.0680    0.0000 N   0  0
    4.5980    0.4810    0.0000 C   0  0
    4.5980    1.4810    0.0000 C   0  0
    4.0980    3.0190    0.0000 C   0  0
    5.0980    3.0190    0.0000 C   0  0
    5.4640   -0.0190    0.0000 C   0  0
    3.7320   -1.0190    0.0000 C   0  0
    4.5980   -1.5190    0.0000 C   0  0
    2.8660   -1.5190    0.0000 C   0  0
    4.5980   -2.5190    0.0000 C   0  0
    2.8660   -2.5190    0.0000 C   0  0
    3.7320   -3.0190    0.0000 C   0  0
  1 12  1  0
  2 13  1  0
  3  6  1  0
  3 11  1  0
  4  7  1  0
  4  8  1  0
  5  7  2  0
  5  9  1  0
  6  7  1  0
  6 10  1  0
  8  9  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04948

> <Synonyms>
Lofexidine

> <Origin>
Drug

> <PreferredName>
Lofexidine

> <Canonical_Smiles>
CC(Oc1c(Cl)cccc1Cl)C2=NCCN2

> <MMDid>
36274

> <Molecular_Formula>
C11H12Cl2N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.03266842

$$$$

  SciTegic01210910592D

 54 62  0  0  1  0            999 V2000
    7.0230   -0.9280    0.0000 S   0  0
    4.6000    1.5500    0.0000 O   0  0
    4.9340    1.0430    0.0000 O   0  0
    2.5460   -2.1440    0.0000 O   0  0
    6.4870   -3.6470    0.0000 O   0  0
    8.7540   -1.9740    0.0000 O   0  0
    2.7150   -3.8830    0.0000 O   0  0
   10.6610   -2.7230    0.0000 O   0  0
    5.9580    2.2860    0.0000 O   0  0
    4.1830    3.2980    0.0000 O   0  0
    5.8010   -5.2370    0.0000 O   0  0
    5.5890    4.7880    0.0000 O   0  0
    5.2380   -0.1140    0.0000 N   0  0
    7.2090    2.6710    0.0000 N   0  0
    7.7400    0.6620    0.0000 N   0  0
    6.1520   -0.5210    0.0000 C   0  0  2  0  0  0
    7.6870    0.7220    0.0000 C   0  0  1  0  0  0
    7.9460    1.6880    0.0000 C   0  0  2  0  0  0
    5.3430    0.8800    0.0000 C   0  0  2  0  0  0
    6.2760   -1.5550    0.0000 C   0  0  1  0  0  0
    4.3860   -0.7130    0.0000 C   0  0  2  0  0  0
    9.8100    1.2410    0.0000 C   0  0
    9.3920   -0.3220    0.0000 C   0  0
    5.4390   -2.1740    0.0000 C   0  0
    4.4870   -1.7500    0.0000 C   0  0
   10.1690    0.3070    0.0000 C   0  0
    4.3520    0.2610    0.0000 C   0  0
    7.7090    3.5370    0.0000 C   0  0
    9.5390   -1.3540    0.0000 C   0  0
    3.6000   -2.3740    0.0000 C   0  0
    5.5690   -3.2510    0.0000 C   0  0
   11.1470   -0.0510    0.0000 C   0  0
    7.2150    0.0270    0.0000 C   0  0
    6.7670    0.8930    0.0000 C   0  0  1  0  0  0
    3.7050   -3.4540    0.0000 C   0  0
    4.6960   -3.8950    0.0000 C   0  0
   10.5080   -1.7340    0.0000 C   0  0
   11.3180   -1.0790    0.0000 C   0  0
    5.8770    1.2900    0.0000 C   0  0
    6.4810    1.8510    0.0000 C   0  0
    2.0000   -3.0750    0.0000 C   0  0
    4.8040   -4.8900    0.0000 C   0  0
    8.4270    1.3900    0.0000 C   0  0
    7.1670    2.5780    0.0000 C   0  0
   12.2530   -1.4340    0.0000 C   0  0
    8.1400    2.3480    0.0000 C   0  0
    5.4640    2.0760    0.0000 C   0  0
    6.6030   -4.6400    0.0000 C   0  0
    6.8840    3.5810    0.0000 C   0  0
    5.1570    3.0710    0.0000 C   0  0
   11.5930   -3.0840    0.0000 C   0  0
    5.8720    3.8290    0.0000 C   0  0
    7.5210   -5.0360    0.0000 C   0  0
    3.8930    4.2550    0.0000 C   0  0
 20  1  1  6
  1 33  1  0
 19  2  1  1
  3 27  1  0
  3 39  1  0
  4 30  1  0
  4 41  1  0
  5 31  1  0
  5 48  1  0
  6 29  1  0
  7 35  1  0
  7 41  1  0
  8 37  1  0
  8 51  1  0
  9 39  2  0
 10 50  1  0
 10 54  1  0
 11 48  2  0
 12 52  1  0
 16 13  1  6
 13 19  1  0
 13 21  1  0
 14 17  1  0
 14 18  1  0
 14 28  1  0
 15 34  1  0
 15 43  1  0
 16 17  1  0
 16 20  1  0
 17 23  1  6
 18 19  1  0
 18 22  1  1
 20 24  1  0
 21 25  1  0
 21 27  1  6
 22 26  1  0
 23 26  2  0
 23 29  1  0
 24 25  2  0
 24 31  1  0
 25 30  1  0
 26 32  1  0
 29 37  2  0
 30 35  2  0
 31 36  2  0
 32 38  2  0
 34 33  1  6
 34 39  1  1
 34 40  1  0
 35 36  1  0
 36 42  1  0
 37 38  1  0
 38 45  1  0
 40 44  2  0
 40 47  1  0
 43 46  1  0
 44 46  1  0
 44 49  1  0
 47 50  2  0
 48 53  1  0
 49 52  2  0
 50 52  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05109

> <Synonyms>
Trabectedin

> <Origin>
Drug

> <PreferredName>
Trabectedin

> <Canonical_Smiles>
COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O

> <MMDid>
36275

> <Molecular_Formula>
C39H43N3O11S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.261833

$$$$

  SciTegic01210910592D

 43 39  0  0  1  0            999 V2000
    4.0750    9.4480    0.0000 O   0  0
    3.2090   10.9480    0.0000 O   0  0
    9.7470   15.4670    0.0000 O   0  0
    8.0150    9.4670    0.0000 O   0  0
    8.0150   15.4670    0.0000 O   0  0
   15.7480    9.1040    0.0000 O   0  0
   12.2840    6.1040    0.0000 O   0  0
   14.8820   10.6040    0.0000 O   0  0
   14.0160    6.1040    0.0000 O   0  0
    9.7470    1.6200    0.0000 O   0  0
    8.8810    3.1200    0.0000 O   0  0
    9.3140    6.6200    0.0000 O   0  0
    8.4480    5.1200    0.0000 O   0  0
    1.4770    9.9480    0.0000 N   0  0
    0.6110    5.4480    0.0000 N   0  0
    9.7470   13.4670    0.0000 N   0  0
   13.1500    9.6040    0.0000 N   0  0
    7.1490    2.1200    0.0000 N   0  0
    1.4770    7.9480    0.0000 C   0  0
    2.3430    8.4480    0.0000 C   0  0
    1.4770    6.9480    0.0000 C   0  0
    2.3430    9.4480    0.0000 C   0  0  1  0  0  0
    0.6110    6.4480    0.0000 C   0  0
    3.2090    9.9480    0.0000 C   0  0
    8.0150   13.4670    0.0000 C   0  0
    8.8810   13.9670    0.0000 C   0  0  1  0  0  0
    8.0150   12.4670    0.0000 C   0  0
   14.0160    8.1040    0.0000 C   0  0
   14.0160    9.1040    0.0000 C   0  0  1  0  0  0
   13.1500    7.6040    0.0000 C   0  0
    8.8810   11.9670    0.0000 C   0  0
    7.1490   11.9670    0.0000 C   0  0
    8.8810   14.9670    0.0000 C   0  0
    8.8810   10.9670    0.0000 C   0  0
    7.1490   10.9670    0.0000 C   0  0
    8.0150   10.4670    0.0000 C   0  0
   14.8820    9.6040    0.0000 C   0  0
   13.1500    6.6040    0.0000 C   0  0
    8.0150    1.6200    0.0000 C   0  0  1  0  0  0
    8.0150    0.6200    0.0000 C   0  0
    8.8810    2.1200    0.0000 C   0  0
    7.5820    6.6200    0.0000 C   0  0
    8.4480    6.1200    0.0000 C   0  0
  1 24  1  0
  2 24  2  0
  3 33  1  0
  4 36  1  0
  5 33  2  0
  6 37  1  0
  7 38  1  0
  8 37  2  0
  9 38  2  0
 10 41  1  0
 11 41  2  0
 12 43  1  0
 13 43  2  0
 22 14  1  6
 15 23  1  0
 26 16  1  1
 29 17  1  6
 39 18  1  6
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 25 26  1  0
 25 27  1  0
 26 33  1  0
 27 31  2  0
 27 32  1  0
 28 29  1  0
 28 30  1  0
 29 37  1  0
 30 38  1  0
 31 34  1  0
 32 35  2  0
 34 36  2  0
 35 36  1  0
 39 40  1  0
 39 41  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05259

> <Synonyms>
Glatiramer Acetate

> <Origin>
Drug

> <PreferredName>
Glatiramer Acetate

> <Canonical_Smiles>
C[C@H](N)C(=O)O.CC(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O

> <MMDid>
36276

> <Molecular_Formula>
C25H45N5O13

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.30139

$$$$

  SciTegic01210910592D

 13  9  0  0  0  0            999 V2000
    4.3480    0.5000    0.0000 Ga  0  1
    1.7320    1.5000    0.0000 O   0  5
    0.0000    1.5000    0.0000 O   0  5
    5.4640    4.5000    0.0000 O   0  5
    3.7320    4.5000    0.0000 O   0  5
    1.7320    5.0000    0.0000 O   0  5
    0.0000    5.0000    0.0000 O   0  5
    0.8660    0.0000    0.0000 O   0  0
    4.5980    3.0000    0.0000 O   0  0
    0.8660    3.5000    0.0000 O   0  0
    0.8660    1.0000    0.0000 N   0  3
    4.5980    4.0000    0.0000 N   0  3
    0.8660    4.5000    0.0000 N   0  3
  2 11  1  0
  3 11  1  0
  4 12  1  0
  5 12  1  0
  6 13  1  0
  7 13  1  0
  8 11  2  0
  9 12  2  0
 10 13  2  0
M  CHG  8   1   3   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1  11   1
M  CHG  2  12   1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05260

> <Synonyms>
Gallium nitrate

> <Origin>
Drug

> <PreferredName>
Gallium nitrate

> <Canonical_Smiles>
[Ga+3].[O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-]

> <MMDid>
36277

> <Molecular_Formula>
GaN3O9

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
1

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.889038

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    6.4320    2.4200    0.0000 S   0  0
    5.5600    3.9160    0.0000 Na  0  3
    2.3040   -3.0680    0.0000 O   0  0
    3.8140   -3.9160    0.0000 O   0  0
    6.4280    3.4200    0.0000 O   0  0
    5.4320    2.4160    0.0000 O   0  0
    7.4320    2.4240    0.0000 O   0  5
    4.6880   -1.6500    0.0000 C   0  0  2  0  0  0
    4.6880   -0.6500    0.0000 C   0  0  2  0  0  0
    3.7940   -2.1840    0.0000 C   0  0  2  0  0  0
    3.7940   -0.1150    0.0000 C   0  0
    5.5540   -2.1500    0.0000 C   0  0
    2.8880   -1.6700    0.0000 C   0  0
    2.8880   -0.6290    0.0000 C   0  0
    5.5540   -0.1500    0.0000 C   0  0
    6.4200   -1.6500    0.0000 C   0  0
    4.6880    0.3500    0.0000 C   0  0
    6.4200   -0.6500    0.0000 C   0  0
    4.3040   -3.0440    0.0000 C   0  0
    3.3040   -3.0560    0.0000 C   0  0
    5.5380    0.8920    0.0000 C   0  0
    7.3300   -0.1430    0.0000 C   0  0
    6.4360    1.4200    0.0000 C   0  0
    7.3380    0.8990    0.0000 C   0  0
    8.2060    1.3950    0.0000 C   0  0
    8.2100    2.3950    0.0000 C   0  0
    9.0700    0.8920    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1  7  1  0
  1 23  1  0
  3 20  1  0
  4 20  2  0
  8  9  1  0
  8 10  1  0
  8 12  1  1
  9 11  1  6
  9 15  1  0
  9 17  1  1
 10 13  1  0
 10 19  1  1
 10 20  1  6
 11 14  1  0
 12 16  1  0
 13 14  1  0
 15 18  2  0
 15 21  1  0
 16 18  1  0
 18 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  CHG  2   2   1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05265

> <Synonyms>
ecabet sodium

> <Origin>
Drug

> <PreferredName>
ecabet sodium

> <Canonical_Smiles>
[Na+].CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)[O-])C(=O)O

> <MMDid>
36278

> <Molecular_Formula>
C20H27NaO5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.147691

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    3.4780   -1.0690    0.0000 S   0  0
    9.6610   -2.6090    0.0000 O   0  0
    6.1810    0.4250    0.0000 N   0  0
    7.0470   -0.0750    0.0000 C   0  0
    7.0470   -1.0750    0.0000 C   0  0
    7.9130    0.4250    0.0000 C   0  0
    7.9130   -1.5750    0.0000 C   0  0
    8.7790   -0.0750    0.0000 C   0  0
    8.7790   -1.0750    0.0000 C   0  0
    5.3150   -0.0750    0.0000 C   0  0
    6.1810    1.4250    0.0000 C   0  0
    4.4490    0.4250    0.0000 C   0  0
    5.3150    1.9250    0.0000 C   0  0
    9.6730    0.4600    0.0000 C   0  0
    9.6730   -1.6090    0.0000 C   0  0
   10.5790   -0.0540    0.0000 C   0  0
   10.5790   -1.0950    0.0000 C   0  0
    3.5830   -0.0750    0.0000 C   0  0
    5.3150    2.9250    0.0000 C   0  0
    2.6690    0.3320    0.0000 C   0  0
    2.0000   -0.4110    0.0000 C   0  0
    2.5000   -1.2770    0.0000 C   0  0
  1 18  1  0
  1 22  1  0
  2 15  1  0
  3  4  1  0
  3 10  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  2  0
  8 14  1  0
  9 15  1  0
 10 12  1  0
 11 13  1  0
 12 18  1  0
 13 19  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05271

> <Synonyms>
rotigotine transdermal patch

> <Origin>
Drug

> <PreferredName>
rotigotine transdermal patch

> <Canonical_Smiles>
CCCN(CCc1cccs1)C2CCc3c(O)cccc3C2

> <MMDid>
36279

> <Molecular_Formula>
C19H25NOS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.165685

$$$$

  SciTegic01210910592D

 89 93  0  0  1  0            999 V2000
   15.0560    4.9310    0.0000 O   0  0
   14.7710    3.6000    0.0000 O   0  0
   16.9670    7.9890    0.0000 O   0  0
   13.9850   10.0160    0.0000 O   0  0
   15.8950   13.0740    0.0000 O   0  0
    7.3060   17.4590    0.0000 O   0  0
   12.9130   15.1000    0.0000 O   0  0
    6.1910   21.6280    0.0000 O   0  0
    7.9740   16.7140    0.0000 O   0  0
    9.6670   13.5310    0.0000 O   0  0
   11.9810   12.2490    0.0000 O   0  0
   18.4740   15.3870    0.0000 O   0  0
    2.2690   11.2950    0.0000 O   0  0
    1.4030    9.7950    0.0000 O   0  0
   16.7030    4.3930    0.0000 N   0  0
   15.6780    6.8320    0.0000 N   0  0
   15.4720    2.0160    0.0000 N   0  0
   15.6310    9.4780    0.0000 N   0  0
   14.6060   11.9170    0.0000 N   0  0
   19.6380    5.0120    0.0000 N   0  0
   13.2700   13.4060    0.0000 N   0  0
    7.1590   20.1310    0.0000 N   0  0
    8.5950   18.6160    0.0000 N   0  0
    9.6200   16.1760    0.0000 N   0  0
   10.9560   14.6880    0.0000 N   0  0
   20.9270    6.1690    0.0000 N   0  0
   21.2840    4.4740    0.0000 N   0  0
    8.0210   12.4600    0.0000 N   0  0
   11.5040   19.3350    0.0000 N   0  0
   10.5550   20.6460    0.0000 N   0  0
   16.4930    3.4160    0.0000 C   0  0  1  0  0  0
   17.3580    2.9140    0.0000 C   0  0
   18.1020    3.5820    0.0000 C   0  0
   17.6970    4.4960    0.0000 C   0  0
   16.0350    5.1380    0.0000 C   0  0
   16.3450    6.0880    0.0000 C   0  0  2  0  0  0
   15.5790    3.0100    0.0000 C   0  0
   17.3240    6.2940    0.0000 C   0  0
   17.9920    5.5500    0.0000 C   0  0
   15.3200    8.5270    0.0000 C   0  0  2  0  0  0
   15.9880    7.7830    0.0000 C   0  0
   14.3420    8.3210    0.0000 C   0  0
   14.5580    1.6110    0.0000 C   0  0
   18.9700    5.7560    0.0000 C   0  0
   15.2740   11.1730    0.0000 C   0  0  1  0  0  0
   14.0310    7.3700    0.0000 C   0  0
   13.6740    9.0650    0.0000 C   0  0
   14.9630   10.2220    0.0000 C   0  0
   16.2520   11.3790    0.0000 C   0  0
   14.4520    0.6160    0.0000 C   0  0
   16.5630   12.3290    0.0000 C   0  0
   16.9200   10.6340    0.0000 C   0  0
   14.2490   13.6120    0.0000 C   0  0  2  0  0  0
   14.9170   12.8670    0.0000 C   0  0
    6.9490   19.1540    0.0000 C   0  0
   14.5600   14.5620    0.0000 C   0  0
   20.6170    5.2180    0.0000 C   0  0
    5.9540   19.0510    0.0000 C   0  0
    9.3100   15.2260    0.0000 C   0  0  1  0  0  0
    9.2630   17.8710    0.0000 C   0  0  1  0  0  0
    5.5490   19.9650    0.0000 C   0  0
    8.3310   15.0200    0.0000 C   0  0
   11.6240   13.9440    0.0000 C   0  0
    7.6170   18.4090    0.0000 C   0  0
   12.6020   14.1500    0.0000 C   0  0
   15.5380   14.7680    0.0000 C   0  0
    6.2940   20.6330    0.0000 C   0  0
   10.2420   18.0780    0.0000 C   0  0
    8.9530   16.9210    0.0000 C   0  0
    8.0210   14.0690    0.0000 C   0  0
    9.9780   14.4820    0.0000 C   0  0
    7.0740   13.7640    0.0000 C   0  0
   11.3130   12.9930    0.0000 C   0  0
   10.5520   19.0280    0.0000 C   0  0
    8.6040   13.2640    0.0000 C   0  0
    7.0740   12.7640    0.0000 C   0  0
   15.8490   15.7190    0.0000 C   0  0
   16.2060   14.0240    0.0000 C   0  0
    6.2080   14.2640    0.0000 C   0  0
    6.2080   12.2640    0.0000 C   0  0
   16.8270   15.9250    0.0000 C   0  0
   17.1840   14.2300    0.0000 C   0  0
    9.9660   19.8380    0.0000 C   0  0
   17.4950   15.1810    0.0000 C   0  0
    5.3420   13.7640    0.0000 C   0  0
    5.3420   12.7640    0.0000 C   0  0
   11.5060   20.3350    0.0000 C   0  0
    0.5370   11.2950    0.0000 C   0  0
    1.4030   10.7950    0.0000 C   0  0
  1 35  2  0
  2 37  2  0
  3 41  2  0
  4 48  2  0
  5 54  2  0
  6 64  2  0
  7 65  2  0
  8 67  2  0
  9 69  2  0
 10 71  2  0
 11 73  1  0
 12 84  1  0
 13 89  1  0
 14 89  2  0
 15 31  1  0
 15 34  1  0
 15 35  1  0
 36 16  1  1
 16 41  1  0
 17 37  1  0
 17 43  1  0
 40 18  1  6
 18 48  1  0
 45 19  1  6
 19 54  1  0
 20 44  1  0
 20 57  2  0
 21 53  1  0
 21 65  1  0
 22 55  1  0
 22 67  1  0
 60 23  1  1
 23 64  1  0
 24 59  1  0
 24 69  1  0
 25 63  1  0
 25 71  1  0
 26 57  1  0
 27 57  1  0
 28 75  1  0
 28 76  1  0
 29 74  1  0
 29 87  1  0
 30 83  1  0
 30 87  2  0
 31 32  1  0
 31 37  1  1
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 38  1  0
 38 39  1  0
 39 44  1  0
 40 41  1  0
 40 42  1  0
 42 46  1  0
 42 47  1  0
 43 50  1  0
 45 48  1  0
 45 49  1  0
 49 51  1  0
 49 52  1  0
 53 54  1  0
 53 56  1  1
 55 58  1  0
 55 64  1  0
 56 66  1  0
 58 61  1  0
 59 62  1  6
 59 71  1  0
 60 68  1  0
 60 69  1  0
 61 67  1  0
 62 70  1  0
 63 65  1  0
 63 73  1  0
 66 77  2  0
 66 78  1  0
 68 74  1  0
 70 72  1  0
 70 75  2  0
 72 76  2  0
 72 79  1  0
 74 83  2  0
 76 80  1  0
 77 81  1  0
 78 82  2  0
 79 85  2  0
 80 86  2  0
 81 84  2  0
 82 84  1  0
 85 86  1  0
 88 89  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05323

> <Synonyms>
leuprolide acetate

> <Origin>
Drug

> <PreferredName>
leuprolide acetate

> <Canonical_Smiles>
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6)C(C)C)C(C)C.CC(=O)O

> <MMDid>
36280

> <Molecular_Formula>
C59H84N16O14

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1240.635294

$$$$

  SciTegic01210910592D

 15  9  0  0  0  0            999 V2000
    0.8660    0.0000    0.0000 Cl  0  3
    0.8660    5.0000    0.0000 Cl  0  3
    4.5980    5.0000    0.0000 Cl  0  3
    4.5980    2.5000    0.0000 Cl  0  3
    1.7320    0.5000    0.0000 O   0  5
    1.7320    5.5000    0.0000 O   0  5
    5.4640    5.5000    0.0000 O   0  5
    5.4640    3.0000    0.0000 O   0  5
    0.0000    0.5000    0.0000 O   0  5
    0.0000    5.5000    0.0000 O   0  5
    3.7320    5.5000    0.0000 O   0  5
    3.7320    3.0000    0.0000 O   0  5
    4.5980    0.0000    0.0000 O   0  0
    1.3660    2.5000    0.0000 O   0  0
    0.3660    2.5000    0.0000 O   0  0
  1  5  1  0
  1  9  1  0
  2  6  1  0
  2 10  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 12  1  0
 14 15  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   6  -1   7  -1   8  -1
M  CHG  4   9  -1  10  -1  11  -1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05389

> <Synonyms>
WF10

> <Origin>
Drug

> <PreferredName>
WF10

> <Canonical_Smiles>
O.[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].O=O

> <MMDid>
36281

> <Molecular_Formula>
Cl4H2O11

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
317.83292984

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    5.0180   -0.2290    0.0000 Cl  0  0
    8.0320    1.2610    0.0000 O   0  0
    4.7950    0.5050    0.0000 O   0  0
   10.0620    0.4870    0.0000 O   0  0
    9.8570    2.4770    0.0000 O   0  0
    2.0000   -3.0480    0.0000 O   0  0
    7.3930    0.0050    0.0000 C   0  0
    7.3930   -0.9950    0.0000 C   0  0
    6.5270   -1.4950    0.0000 C   0  0
    5.6610   -0.9950    0.0000 C   0  0
    8.3390    0.3090    0.0000 C   0  0
    8.3390   -1.3000    0.0000 C   0  0
    6.5270    0.5050    0.0000 C   0  0
    8.9230   -0.4950    0.0000 C   0  0
    5.6610    0.0050    0.0000 C   0  0
    4.7510   -1.5020    0.0000 C   0  0
    6.5430   -2.5370    0.0000 C   0  0
    7.3930    1.0050    0.0000 C   0  0
    5.6450   -3.0650    0.0000 C   0  0
    4.7430   -2.5440    0.0000 C   0  0
    9.1490    0.8960    0.0000 C   0  0
    9.9230   -0.4950    0.0000 C   0  0
    4.4160   -0.5600    0.0000 C   0  0
    3.8240   -0.9380    0.0000 C   0  0
    3.8080   -3.0940    0.0000 C   0  0
    9.0460    1.8900    0.0000 C   0  0
    2.8760   -1.4660    0.0000 C   0  0
    2.8680   -2.5510    0.0000 C   0  0
  1 10  1  0
  2 11  1  0
  3 15  1  0
  4 21  2  0
  5 26  1  0
  6 28  2  0
  7  8  1  0
  7 11  1  0
  7 13  1  0
  7 18  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
  9 17  1  0
 10 15  1  0
 10 16  1  0
 11 14  1  0
 11 21  1  0
 12 14  1  0
 13 15  1  0
 14 22  1  0
 16 20  1  0
 16 23  1  0
 16 24  1  0
 17 19  1  0
 19 20  1  0
 20 25  2  0
 21 26  1  0
 24 27  2  0
 25 28  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05453

> <Synonyms>
beclomethasone dipropionate

> <Origin>
Drug

> <PreferredName>
beclomethasone dipropionate

> <Canonical_Smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO

> <MMDid>
36282

> <Molecular_Formula>
C22H29ClO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.17035271

$$$$

  SciTegic01210910592D

 43 34  0  0  1  0            999 V2000
   -2.6240   -0.1520    0.0000 Sb  0  0
   -1.8970   -0.1520    0.0000 O   0  0
   -3.3550   -0.1520    0.0000 O   0  0
   -3.7140    0.4790    0.0000 O   0  0
   -3.7170   -0.7830    0.0000 O   0  0
   -2.2620   -0.7830    0.0000 O   0  0
   -1.1660   -0.1520    0.0000 Sb  0  0
   -4.0790   -0.1520    0.0000 C   0  0
   -4.4450    0.4790    0.0000 C   0  0
   -4.4520   -0.7830    0.0000 C   0  0
   -0.0480   -0.1380    0.0000 O   0  0
    0.3140    0.4860    0.0000 O   0  0
    0.3210   -0.7720    0.0000 O   0  0
   -1.5310    0.4830    0.0000 O   0  5
   -4.0760    1.1100    0.0000 C   0  0
   -4.0900   -1.4100    0.0000 C   0  0
    0.6830   -0.1410    0.0000 C   0  0
    1.0450    0.4860    0.0000 C   0  0
    1.0450   -0.7720    0.0000 C   0  0
   -4.4380    1.7380    0.0000 C   0  0
   -3.3480    1.1100    0.0000 O   0  0
   -3.3590   -1.4100    0.0000 O   0  0
   -4.4930   -2.1210    0.0000 O   0  5
    0.6790    1.1170    0.0000 C   0  0
    0.6830   -1.4030    0.0000 C   0  0
   -4.0690    2.3660    0.0000 O   0  0
    1.0410    1.7450    0.0000 C   0  0
   -0.0520    1.1210    0.0000 O   0  0
   -0.0410   -1.4030    0.0000 O   0  0
    1.0070   -2.1140    0.0000 O   0  5
    0.6760    2.3720    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
    4.5450    0.2620    0.0000 O   0  0
   -5.8590   -2.6930    0.0000 Na  0  3
    2.0830   -2.5480    0.0000 Na  0  3
   -1.8100    1.7690    0.0000 Na  0  3
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 17 18  1  0
 17 19  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
 27 31  1  0
M  CHG  6  14  -1  23  -1  30  -1  41   1  42   1  43   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05630

> <Synonyms>
Sodium stibogluconate

> <Origin>
Drug

> <PreferredName>
Sodium stibogluconate

> <Canonical_Smiles>
O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].OCC(O)C1O[Sb]2(O)(O[Sb]34([O-])OC(C(O)CO)C(O3)C(O4)C(=O)[O-])OC1C(O2)C(=O)[O-]

> <MMDid>
36283

> <Molecular_Formula>
C12H35Na3O26Sb2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
3

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.918611

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    4.5440   -0.7950    0.0000 N   0  0
    2.8430   -1.9740    0.0000 N   0  0
    3.6430   -0.3610    0.0000 C   0  0
    2.7730   -0.9350    0.0000 C   0  0
    4.6380   -1.8320    0.0000 C   0  0
    3.4200    0.6140    0.0000 C   0  0
    3.7820   -2.4260    0.0000 C   0  0
    5.4450   -0.3610    0.0000 C   0  0
    4.0440    1.3960    0.0000 C   0  0
    5.0440    1.3960    0.0000 C   0  0
    5.6670    0.6140    0.0000 C   0  0
    2.0150   -2.5340    0.0000 C   0  0
    2.3880    0.7530    0.0000 C   0  0
    6.1970   -1.0810    0.0000 C   0  0
    3.6780    2.3710    0.0000 C   0  0
    6.6580    0.9360    0.0000 C   0  0
    2.0000    1.7200    0.0000 C   0  0
    2.6490    2.5340    0.0000 C   0  0
    7.1950   -0.7820    0.0000 C   0  0
    7.4270    0.2330    0.0000 C   0  0
  1  3  1  0
  1  5  1  0
  1  8  1  0
  2  4  1  0
  2  7  1  0
  2 12  1  0
  3  4  1  0
  3  6  1  0
  5  7  1  0
  6  9  2  0
  6 13  1  0
  8 11  2  0
  8 14  1  0
  9 10  1  0
  9 15  1  0
 10 11  1  0
 11 16  1  0
 13 17  2  0
 14 19  2  0
 15 18  2  0
 16 20  2  0
 17 18  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06148

> <Synonyms>
Mianserin

> <Origin>
Drug

> <PreferredName>
Mianserin

> <Canonical_Smiles>
CN1CCN2C(C1)c3ccccc3Cc4ccccc24

> <MMDid>
36284

> <Molecular_Formula>
C18H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.162648

$$$$

  SciTegic01210910592D

 92 98  0  0  1  0            999 V2000
    6.5840   -1.4680    0.0000 S   0  0
   10.0950   -5.5610    0.0000 O   0  0
    9.0000   -6.3560    0.0000 O   0  0
   10.0950   -4.5610    0.0000 O   0  0
    8.1300  -10.6270    0.0000 O   0  0
    6.9730   -9.3380    0.0000 O   0  0
   11.8270   -1.5610    0.0000 O   0  0
   10.9610   -1.0610    0.0000 O   0  0
   14.4040    3.6710    0.0000 O   0  0
   10.2380    4.7930    0.0000 O   0  0
    9.3260    5.8060    0.0000 O   0  0
   10.0950    3.4390    0.0000 O   0  0
   10.9610   -0.0610    0.0000 O   0  0
    7.9700    9.1460    0.0000 O   0  0
   10.9610   -7.0610    0.0000 N   0  0
   11.8270   -4.5610    0.0000 N   0  0
    8.4620   -8.0020    0.0000 N   0  0
   10.0950   -2.5610    0.0000 N   0  0
   11.9320    4.4330    0.0000 N   0  0
   10.7270    6.8240    0.0000 N   0  0
   10.9810  -11.5590    0.0000 N   0  0
    9.2290   -0.0610    0.0000 N   0  0
   10.9610    1.9390    0.0000 N   0  0
    8.1500    7.4240    0.0000 N   0  0
   12.1380  -12.8480    0.0000 N   0  0
   12.6760  -11.2020    0.0000 N   0  0
    8.7830   10.9730    0.0000 N   0  0
    5.9800    8.9370    0.0000 N   0  0
    3.7660    6.0920    0.0000 N   0  0
    8.6020   12.6960    0.0000 N   0  0
   10.1840   11.9910    0.0000 N   0  0
    2.3640    5.0740    0.0000 N   0  0
    3.9470    4.3690    0.0000 N   0  0
   11.4550   -8.5960    0.0000 C   0  0  2  0  0  0
   11.7660   -7.6450    0.0000 C   0  0  2  0  0  0
   10.4610   -8.5910    0.0000 C   0  0
   10.1560   -7.6450    0.0000 C   0  0
   12.1230   -9.3400    0.0000 C   0  0
   12.7440   -7.4390    0.0000 C   0  0
   13.1020   -9.1340    0.0000 C   0  0
   13.4120   -8.1830    0.0000 C   0  0
   10.9610   -6.0610    0.0000 C   0  0
    9.2060   -7.3340    0.0000 C   0  0
   11.8270   -5.5610    0.0000 C   0  0
   12.6930   -6.0610    0.0000 C   0  0
   12.6930   -4.0610    0.0000 C   0  0
   13.5590   -5.5610    0.0000 C   0  0
    8.6680   -8.9810    0.0000 C   0  0  1  0  0  0
   13.5590   -4.5610    0.0000 C   0  0
   10.9610   -4.0610    0.0000 C   0  0
    9.6180   -9.2910    0.0000 C   0  0
   14.4530   -6.0960    0.0000 C   0  0
   10.9610   -3.0610    0.0000 C   0  0  2  0  0  0
   14.4530   -4.0270    0.0000 C   0  0
    7.9240   -9.6480    0.0000 C   0  0
    9.8250  -10.2700    0.0000 C   0  0
   15.3590   -5.5820    0.0000 C   0  0
   15.3590   -4.5400    0.0000 C   0  0
   11.8270   -2.5610    0.0000 C   0  0
   10.7750  -10.5800    0.0000 C   0  0
   10.0950   -1.5610    0.0000 C   0  0
   11.3960    6.0800    0.0000 C   0  0
   11.8270    3.4390    0.0000 C   0  0
    9.2290   -1.0610    0.0000 C   0  0  2  0  0  0
   12.3100    6.4870    0.0000 C   0  0
   12.7410    3.0320    0.0000 C   0  0
   12.9100    4.6410    0.0000 C   0  0
   13.4100    3.7750    0.0000 C   0  0  2  0  0  0
   12.2060    7.4820    0.0000 C   0  0
   11.1890    5.1020    0.0000 C   0  0
   11.2270    7.6900    0.0000 C   0  0
    8.3630   -1.5610    0.0000 C   0  0
    9.7330    6.7190    0.0000 C   0  0
   10.9610    2.9390    0.0000 C   0  0
    9.1450    7.5280    0.0000 C   0  0
   11.9320  -11.8700    0.0000 C   0  0
   10.0950    0.4390    0.0000 C   0  0
    9.5520    8.4420    0.0000 C   0  0
   10.0950    1.4390    0.0000 C   0  0
    7.4970   -1.0610    0.0000 C   0  0
    8.9640    9.2510    0.0000 C   0  0
    7.3920   -0.0670    0.0000 C   0  0
    7.5630    8.2330    0.0000 C   0  0
    9.3710   10.1640    0.0000 C   0  0
    6.5680    8.1280    0.0000 C   0  0  1  0  0  0
    6.4140    0.1410    0.0000 C   0  0
    5.9140   -0.7250    0.0000 C   0  0
    6.1620    7.2140    0.0000 C   0  0
    5.1670    7.1100    0.0000 C   0  0
    4.7600    6.1960    0.0000 C   0  0
    9.1900   11.8870    0.0000 C   0  0
    3.3590    5.1780    0.0000 C   0  0
  1 80  1  0
  1 87  1  0
  2 42  2  0
  3 43  2  0
  4 50  2  0
  5 55  1  0
  6 55  2  0
  7 59  1  0
  8 61  2  0
 68  9  1  6
 10 70  2  0
 11 73  2  0
 12 74  2  0
 13 77  2  0
 14 83  2  0
 15 35  1  0
 15 37  1  0
 15 42  1  0
 16 44  1  0
 16 46  1  0
 16 50  1  0
 17 43  1  0
 17 48  1  0
 18 53  1  0
 18 61  1  0
 19 63  1  0
 19 67  1  0
 19 70  1  0
 20 62  1  0
 20 71  1  0
 20 73  1  0
 21 60  1  0
 21 76  2  0
 22 64  1  0
 22 77  1  0
 23 74  1  0
 23 79  1  0
 24 75  1  0
 24 83  1  0
 25 76  1  0
 26 76  1  0
 27 84  1  0
 27 91  2  0
 85 28  1  1
 29 90  1  0
 29 92  2  0
 30 91  1  0
 31 91  1  0
 32 92  1  0
 33 92  1  0
 34 35  1  0
 34 36  1  0
 34 38  1  1
 35 39  1  1
 36 37  1  0
 37 43  1  0
 38 40  1  0
 39 41  1  0
 40 41  1  0
 42 44  1  0
 44 45  1  0
 45 47  1  0
 46 49  1  0
 47 49  2  0
 47 52  1  0
 48 51  1  1
 48 55  1  0
 49 54  1  0
 50 53  1  0
 51 56  1  0
 52 57  2  0
 53 59  1  1
 54 58  2  0
 56 60  1  0
 57 58  1  0
 61 64  1  0
 62 65  1  0
 62 70  1  0
 63 66  1  0
 63 74  1  0
 64 72  1  6
 65 69  1  0
 66 68  1  0
 67 68  1  0
 69 71  1  0
 72 80  1  0
 73 75  1  0
 75 78  1  0
 77 79  1  0
 78 81  1  0
 80 82  2  0
 81 84  1  0
 82 86  1  0
 83 85  1  0
 85 88  1  0
 86 87  2  0
 88 89  1  0
 89 90  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06196

> <Synonyms>
Icatibant

> <Origin>
Drug

> <PreferredName>
Icatibant

> <Canonical_Smiles>
N[C@H](CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N2C[C@H](O)CC2C(=O)NCC(=O)N[C@@H](Cc3cccs3)C(=O)N[C@@H](CO)C(=O)N4Cc5ccccc5CC4C(=O)N6[C@H]7CCCC[C@H]7CC6C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

> <MMDid>
36285

> <Molecular_Formula>
C59H89N19O13S

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
19

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1303.660797

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    5.4640   -0.5540    0.0000 F   0  0
    2.0000   -0.5540    0.0000 F   0  0
    7.5820    0.2650    0.0000 O   0  0
    4.5980    0.9460    0.0000 N   0  0
    4.7030    1.9410    0.0000 N   0  0
    5.6810    2.1490    0.0000 N   0  0
    7.7630    1.9870    0.0000 N   0  0
    3.7320    0.4460    0.0000 C   0  0
    3.7320   -0.5540    0.0000 C   0  0
    5.5120    0.5400    0.0000 C   0  0
    4.5980   -1.0540    0.0000 C   0  0
    2.8660   -1.0540    0.0000 C   0  0
    6.1810    1.2830    0.0000 C   0  0
    4.5980   -2.0540    0.0000 C   0  0
    2.8660   -2.0540    0.0000 C   0  0
    3.7320   -2.5540    0.0000 C   0  0
    7.1750    1.1780    0.0000 C   0  0
  1 11  1  0
  2 12  1  0
  3 17  2  0
  4  5  1  0
  4  8  1  0
  4 10  1  0
  5  6  2  0
  6 13  1  0
  7 17  1  0
  8  9  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 13 17  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06201

> <Synonyms>
rufinamide

> <Origin>
Drug

> <PreferredName>
rufinamide

> <Canonical_Smiles>
NC(=O)c1cn(Cc2c(F)cccc2F)nn1

> <MMDid>
36286

> <Molecular_Formula>
C10H8F2N4O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.0666174

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    5.9640   -4.8050    0.0000 F   0  0
    4.9640   -6.5370    0.0000 F   0  0
    6.3300   -6.1710    0.0000 F   0  0
   12.4530    5.9480    0.0000 O   0  0
    8.9280    5.3290    0.0000 O   0  0
    4.5980   -2.1710    0.0000 O   0  0
    4.5980   -4.1710    0.0000 O   0  0
    9.8740    3.6340    0.0000 N   0  0
    5.4640    0.3290    0.0000 N   0  0
    7.1960    5.3290    0.0000 N   0  0
    8.9280    3.3290    0.0000 C   0  0
   10.4580    2.8290    0.0000 C   0  0
    8.9280    2.3290    0.0000 C   0  0
    9.8740    2.0250    0.0000 C   0  0
   10.1850    4.5840    0.0000 C   0  0
    7.1960    2.3290    0.0000 C   0  0
    8.0620    3.8290    0.0000 C   0  0
    8.0620    1.8290    0.0000 C   0  0
    6.3300    1.8290    0.0000 C   0  0
    7.1960    3.3290    0.0000 C   0  0
    6.3300    0.8290    0.0000 C   0  0  1  0  0  0
   11.1640    4.7910    0.0000 C   0  0
    8.0620    4.8290    0.0000 C   0  0
    7.1960    0.3290    0.0000 C   0  0
   11.4740    5.7410    0.0000 C   0  0
    5.4640   -0.6710    0.0000 C   0  0
    4.5980   -1.1710    0.0000 C   0  0
    3.7320   -2.6710    0.0000 C   0  0
    3.7320   -3.6710    0.0000 C   0  0
    2.8660   -2.1710    0.0000 C   0  0
    2.8660   -4.1710    0.0000 C   0  0
    2.0000   -2.6710    0.0000 C   0  0
    2.0000   -3.6710    0.0000 C   0  0
    4.5980   -5.1710    0.0000 C   0  0
    5.4640   -5.6710    0.0000 C   0  0
  1 35  1  0
  2 35  1  0
  3 35  1  0
  4 25  1  0
  5 23  2  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 34  1  0
  8 11  1  0
  8 12  1  0
  8 15  1  0
  9 21  1  0
  9 26  1  0
 10 23  1  0
 11 13  2  0
 11 17  1  0
 12 14  1  0
 13 14  1  0
 13 18  1  0
 15 22  1  0
 16 18  2  0
 16 19  1  0
 16 20  1  0
 17 20  2  0
 17 23  1  0
 19 21  1  0
 21 24  1  1
 22 25  1  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06207

> <Synonyms>
silodosin

> <Origin>
Drug

> <PreferredName>
silodosin

> <Canonical_Smiles>
C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(=O)N)NCCOc3ccccc3OCC(F)(F)F

> <MMDid>
36287

> <Molecular_Formula>
C25H32F3N3O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.2344916

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    7.6570   -1.9130    0.0000 S   0  0
    9.0930    3.1120    0.0000 S   0  0
    3.4040   -3.1260    0.0000 O   0  0
    2.4380   -0.9580    0.0000 O   0  0
    7.3560   -3.8810    0.0000 O   0  0
    5.7090   -4.4170    0.0000 O   0  0
   10.0880    3.2170    0.0000 O   0  0
    8.0990    3.0080    0.0000 O   0  0
    5.1180   -2.4130    0.0000 N   0  0
    9.3590    0.0350    0.0000 N   0  0
    9.1980    2.1180    0.0000 N   0  0
    8.9890    4.1070    0.0000 N   0  0
    5.1180   -1.4130    0.0000 C   0  0  1  0  0  0
    4.1100   -1.4090    0.0000 C   0  0  2  0  0  0
    6.0690   -1.1040    0.0000 C   0  0  2  0  0  0
    4.1100   -2.4180    0.0000 C   0  0
    6.6570   -1.9130    0.0000 C   0  0
    6.0690   -2.7220    0.0000 C   0  0
    3.4040   -0.7010    0.0000 C   0  0  1  0  0  0
    6.3780   -0.1530    0.0000 C   0  0
    8.1570   -1.0470    0.0000 C   0  0  1  0  0  0
    7.7500   -0.1340    0.0000 C   0  0
    8.4930    0.5350    0.0000 C   0  0  1  0  0  0
    9.1510   -0.9430    0.0000 C   0  0
    3.6650    0.2650    0.0000 C   0  0
    6.3780   -3.6740    0.0000 C   0  0
    8.3890    1.5300    0.0000 C   0  0
  1 17  1  0
 21  1  1  1
  2  7  2  0
  2  8  2  0
  2 11  1  0
  2 12  1  0
  3 16  2  0
  4 19  1  0
  5 26  1  0
  6 26  2  0
 13  9  1  1
  9 16  1  0
  9 18  1  0
 10 23  1  0
 10 24  1  0
 11 27  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  6
 14 19  1  0
 15 17  1  0
 15 20  1  1
 17 18  2  0
 18 26  1  0
 19 25  1  6
 21 22  1  0
 21 24  1  0
 22 23  1  0
 23 27  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB06211

> <Synonyms>
doripenem

> <Origin>
Drug

> <PreferredName>
doripenem

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNS(=O)(=O)N)C3

> <MMDid>
36288

> <Molecular_Formula>
C15H24N4O6S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.113728

$$$$

  SciTegic01210910592D

 19 17  0  0  0  0            999 V2000
    7.7950    2.3660    0.0000 P   0  0
    6.2950    1.5000    0.0000 P   0  0
    8.6610    0.8660    0.0000 Na  0  3
    7.1610    0.0000    0.0000 Na  0  3
    8.7950    2.3660    0.0000 O   0  0
    5.7950    0.6340    0.0000 O   0  0
    7.7950    1.3660    0.0000 O   0  0
    7.1610    1.0000    0.0000 O   0  0
    7.7950    3.3660    0.0000 O   0  5
    5.4290    2.0000    0.0000 O   0  5
    6.2950    3.2320    0.0000 N   0  0
    5.2950    3.2320    0.0000 C   0  0
    4.8610    2.3310    0.0000 C   0  0
    4.8610    4.1330    0.0000 C   0  0
    3.8860    2.1090    0.0000 C   0  0
    3.8860    4.3560    0.0000 C   0  0
    3.1040    2.7320    0.0000 C   0  0
    3.1040    3.7320    0.0000 C   0  0
    6.7950    2.3660    0.0000 C   0  0
  1  5  1  0
  1  7  2  0
  1  9  1  0
  1 19  1  0
  2  6  1  0
  2  8  2  0
  2 10  1  0
  2 19  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
M  CHG  4   3   1   4   1   9  -1  10  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB06255

> <Synonyms>
Incadronate

> <Origin>
Drug

> <PreferredName>
Incadronate

> <Canonical_Smiles>
[Na+].[Na+].OP(=O)([O-])C(NC1CCCCCC1)P(=O)(O)[O-]

> <MMDid>
36289

> <Molecular_Formula>
C8H17NNa2O6P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
2

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.032653

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    3.4030    1.3450    0.0000 O   0  0
    6.0010    2.8450    0.0000 O   0  0
    2.5370   -2.1550    0.0000 O   0  0
    4.2690   -3.1550    0.0000 O   0  0
    4.2690    2.8450    0.0000 O   0  0
    6.0010    0.8450    0.0000 N   0  0
    4.2690    0.8450    0.0000 C   0  0  2  0  0  0
    5.1350    1.3450    0.0000 C   0  0  2  0  0  0
    4.2690   -0.1550    0.0000 C   0  0
    3.4030   -0.6550    0.0000 C   0  0
    5.1350   -0.6550    0.0000 C   0  0
    5.1350    2.3450    0.0000 C   0  0
    3.4030   -1.6550    0.0000 C   0  0
    5.1350   -1.6550    0.0000 C   0  0
    4.2690   -2.1550    0.0000 C   0  0
  7  1  1  6
  2 12  1  0
  3 13  1  0
  4 15  1  0
  5 12  2  0
  8  6  1  6
  7  8  1  0
  7  9  1  0
  8 12  1  0
  9 10  2  0
  9 11  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06262

> <Synonyms>
Droxidopa

> <Origin>
Drug

> <PreferredName>
Droxidopa

> <Canonical_Smiles>
N[C@H]([C@@H](O)c1ccc(O)c(O)c1)C(=O)O

> <MMDid>
36290

> <Molecular_Formula>
C9H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.063724

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    7.0470   -1.0000    0.0000 S   0  0
    6.5470   -0.1340    0.0000 O   0  0
    7.5470   -1.8660    0.0000 O   0  0
   10.5110    1.0000    0.0000 O   0  0
   11.3770   -3.5000    0.0000 O   0  0
    2.6690   -1.4070    0.0000 N   0  0
    6.1810   -1.5000    0.0000 N   0  0
   11.3770   -0.5000    0.0000 N   0  0
   13.1890   -2.3050    0.0000 N   0  0
   13.7730   -1.5000    0.0000 N   0  0
   10.5110   -2.0000    0.0000 N   0  0
    3.5830   -1.0000    0.0000 C   0  0
    3.4780   -0.0060    0.0000 C   0  0
    2.5000    0.2020    0.0000 C   0  0
    2.0000   -0.6640    0.0000 C   0  0
    4.4490   -1.5000    0.0000 C   0  0
    5.3150   -1.0000    0.0000 C   0  0
    2.4610   -2.3850    0.0000 C   0  0
    7.9130   -0.5000    0.0000 C   0  0
    8.7790   -1.0000    0.0000 C   0  0
    9.6450   -0.5000    0.0000 C   0  0
    7.9130    0.5000    0.0000 C   0  0
   12.2430   -1.0000    0.0000 C   0  0
   10.5110   -1.0000    0.0000 C   0  0
    9.6450    0.5000    0.0000 C   0  0
   13.1890   -0.6950    0.0000 C   0  0
   12.2430   -2.0000    0.0000 C   0  0
    8.7790    1.0000    0.0000 C   0  0
   13.5000    0.2550    0.0000 C   0  0
   11.3770   -2.5000    0.0000 C   0  0
   14.4780    0.4620    0.0000 C   0  0
   13.5000   -3.2550    0.0000 C   0  0
   10.5110    2.0000    0.0000 C   0  0
   14.7890    1.4120    0.0000 C   0  0
   11.3770    2.5000    0.0000 C   0  0
   11.3770    3.5000    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1 19  1  0
  4 25  1  0
  4 33  1  0
  5 30  2  0
  6 12  1  0
  6 15  1  0
  6 18  1  0
  7 17  1  0
  8 23  1  0
  8 24  1  0
  9 10  1  0
  9 27  1  0
  9 32  1  0
 10 26  2  0
 11 24  2  0
 11 30  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 21 24  1  0
 21 25  2  0
 22 28  2  0
 23 26  1  0
 23 27  2  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 29 31  1  0
 31 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06267

> <Synonyms>
Udenafil

> <Origin>
Drug

> <PreferredName>
Udenafil

> <Canonical_Smiles>
CCCOc1ccc(cc1C2=NC(=O)c3c(N2)c(CCC)nn3C)S(=O)(=O)NCCC4CCCN4C

> <MMDid>
36291

> <Molecular_Formula>
C25H36N6O4S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.251875

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    6.7320    4.3380    0.0000 O   0  0
    5.4640   -2.3940    0.0000 O   0  0
    2.8660   -4.8940    0.0000 O   0  0
    2.0000   -3.3940    0.0000 O   0  0
    3.7320    0.6060    0.0000 N   0  0
    3.7320   -2.3940    0.0000 N   0  0
    3.7320    2.6060    0.0000 C   0  0  1  0  0  0
    2.8660    2.1060    0.0000 C   0  0  2  0  0  0
    4.5980    2.1060    0.0000 C   0  0
    2.8660    1.1060    0.0000 C   0  0
    4.5980    1.1060    0.0000 C   0  0
    4.2320    3.4720    0.0000 C   0  0
    3.2320    3.4720    0.0000 C   0  0
    2.0000    2.6060    0.0000 C   0  0
    3.7320   -0.3940    0.0000 C   0  0
    4.5980   -0.8940    0.0000 C   0  0  2  0  0  0
    5.2320    3.4720    0.0000 C   0  0
    3.7320    4.3380    0.0000 C   0  0
    5.4640   -0.3940    0.0000 C   0  0
    4.5980   -1.8940    0.0000 C   0  0
    5.7320    4.3380    0.0000 C   0  0
    4.2320    5.2040    0.0000 C   0  0
    5.2320    5.2040    0.0000 C   0  0
    6.3300   -0.8940    0.0000 C   0  0
    7.1960   -0.3940    0.0000 C   0  0
    6.3300   -1.8940    0.0000 C   0  0
    3.7320   -3.3940    0.0000 C   0  0
    8.0620   -0.8940    0.0000 C   0  0
    7.1960   -2.3940    0.0000 C   0  0
    8.0620   -1.8940    0.0000 C   0  0
    2.8660   -3.8940    0.0000 C   0  0
  1 21  1  0
  2 20  2  0
  3 31  1  0
  4 31  2  0
  5 10  1  0
  5 11  1  0
  5 15  1  0
  6 20  1  0
  6 27  1  0
  7  8  1  0
  7  9  1  0
  7 12  1  6
  7 13  1  1
  8 10  1  0
  8 14  1  6
  9 11  1  0
 12 17  2  0
 12 18  1  0
 15 16  1  0
 16 19  1  6
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 24  1  0
 21 23  2  0
 22 23  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 27 31  1  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06274

> <Synonyms>
Alvimopan

> <Origin>
Drug

> <PreferredName>
Alvimopan

> <Canonical_Smiles>
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c3cccc(O)c3

> <MMDid>
36292

> <Molecular_Formula>
C25H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.236208

$$$$

  SciTegic01210910592D

 73 76  0  0  1  0            999 V2000
   25.2560  -25.8220    0.0000 N   0  0
   26.4460  -25.1230    0.0000 C   0  0  2  0  0  0
   25.2560  -27.2210    0.0000 C   0  0
   23.9970  -25.1230    0.0000 C   0  0
   27.6350  -25.8220    0.0000 C   0  0
   26.4460  -23.7240    0.0000 C   0  0
   23.9970  -27.9210    0.0000 C   0  0
   26.4460  -27.9210    0.0000 O   0  0
   23.9970  -23.7240    0.0000 C   0  0
   28.8240  -25.1230    0.0000 O   0  0
   27.6350  -26.9420    0.0000 O   0  0
   25.2560  -22.9540    0.0000 C   0  0
   23.9970  -29.3200    0.0000 C   0  0  2  0  0  0
   22.8080  -27.1510    0.0000 O   0  0
   30.0830  -25.8220    0.0000 C   0  0  2  0  0  0
   25.1860  -30.0190    0.0000 O   0  0
   22.7380  -30.0190    0.0000 C   0  0  1  0  0  0
   23.7170  -30.7190    0.0000 O   0  0
   31.2720  -25.1230    0.0000 C   0  0  2  0  0  0
   30.0830  -27.2210    0.0000 C   0  0
   25.1860  -31.4190    0.0000 C   0  0  2  0  0  0
   22.7380  -31.3490    0.0000 C   0  0
   21.5490  -29.2500    0.0000 C   0  0
   32.5320  -25.8220    0.0000 C   0  0
   31.2720  -23.7240    0.0000 C   0  0
   31.2720  -27.9210    0.0000 C   0  0
   26.3760  -32.1180    0.0000 C   0  0
   23.9970  -32.1180    0.0000 C   0  0
   33.7210  -25.1230    0.0000 C   0  0  1  0  0  0
   31.2720  -29.3200    0.0000 C   0  0  1  0  0  0
   32.5320  -27.1510    0.0000 O   0  0
   26.3760  -33.5170    0.0000 C   0  0  1  0  0  0
   34.9100  -25.8220    0.0000 C   0  0
   33.7210  -23.7240    0.0000 C   0  0
   32.5320  -30.0190    0.0000 C   0  0
   30.0830  -30.0190    0.0000 C   0  0
   27.5650  -34.2170    0.0000 C   0  0
   25.1860  -34.2170    0.0000 O   0  0
   36.0990  -25.1230    0.0000 C   0  0  2  0  0  0
   34.9100  -23.0240    0.0000 C   0  0
   32.5320  -31.3490    0.0000 C   0  0
   27.5650  -35.6160    0.0000 C   0  0
   28.8240  -33.5170    0.0000 C   0  0
   25.1860  -35.6160    0.0000 C   0  0
   36.0990  -23.7240    0.0000 C   0  0  1  0  0  0
   37.3580  -25.8220    0.0000 O   0  0
   33.7210  -32.0480    0.0000 C   0  0  2  0  0  0
   31.2720  -32.0480    0.0000 C   0  0
   28.7540  -36.3150    0.0000 C   0  0
   37.3580  -22.9540    0.0000 O   0  0
   33.7210  -33.4470    0.0000 C   0  0  2  0  0  0
   34.9100  -31.3490    0.0000 O   0  0
   28.7540  -37.7140    0.0000 C   0  0
   34.9100  -34.1470    0.0000 C   0  0
   32.4620  -34.1470    0.0000 O   0  0
   30.0130  -38.4140    0.0000 C   0  0
   34.9100  -35.5460    0.0000 C   0  0  1  0  0  0
   36.0990  -33.4470    0.0000 O   0  0
   32.4620  -35.5460    0.0000 C   0  0
   31.2020  -37.7140    0.0000 C   0  0
   33.7210  -36.2450    0.0000 C   0  0
   36.0990  -36.2450    0.0000 C   0  0
   32.6020  -37.7140    0.0000 C   0  0  2  0  0  0
   32.9510  -39.0440    0.0000 C   0  0
   38.6070  -23.6340    0.0000 C   0  0
   39.8140  -22.8960    0.0000 C   0  0
   37.3580  -27.2220    0.0000 C   0  0
   38.6420  -25.0600    0.0000 O   0  0
   41.0530  -23.5710    0.0000 C   0  0
   39.7780  -21.4910    0.0000 C   0  0
   41.0230  -21.8770    0.0000 C   0  0
   42.2150  -22.8610    0.0000 O   0  0
   40.9600  -20.7680    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  7 14  2  0
  9 12  1  0
 15 10  1  6
 13 16  1  6
 13 17  1  0
 13 18  1  1
 15 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 17 23  1  1
 19 24  1  0
 19 25  1  1
 20 26  1  0
 21 27  1  0
 21 28  1  6
 22 28  1  0
 29 24  1  6
 26 30  1  0
 26 31  2  0
 27 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  1
 32 37  1  0
 32 38  1  1
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 37 43  1  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 40 45  1  0
 41 47  1  0
 41 48  1  0
 42 49  1  0
 45 50  1  1
 46 67  1  0
 47 51  1  0
 47 52  1  1
 49 53  2  0
 50 65  1  0
 51 54  1  0
 51 55  1  6
 53 56  1  0
 54 57  1  0
 54 58  2  0
 55 59  1  0
 56 60  2  0
 57 61  1  0
 57 62  1  6
 60 63  1  0
 61 63  1  0
 63 64  1  6
 65 66  1  0
 65 68  2  0
 66 69  1  0
 66 70  1  0
 66 71  1  0
 69 72  1  0
 70 73  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06287

> <Synonyms>
Temsirolimus

> <Origin>
Drug

> <PreferredName>
Temsirolimus

> <Canonical_Smiles>
CO[C@@H]1C[C@H](C[C@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)C(C
)(CO)CO

> <MMDid>
36293

> <Molecular_Formula>
C56H87NO16

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.602489

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
    4.2690    1.5000    0.0000 S   0  0
    6.0010   -2.5000    0.0000 O   0  0
    4.2690   -2.5000    0.0000 O   0  0
    5.2690    1.5000    0.0000 O   0  0
    3.2690    1.5000    0.0000 O   0  0
    8.7040   -0.0060    0.0000 N   0  0
    6.8670   -1.0000    0.0000 N   0  0
    2.5370    0.5000    0.0000 N   0  0
    8.5990   -1.0000    0.0000 C   0  0
    9.5130   -1.4070    0.0000 C   0  0
   10.1820   -0.6640    0.0000 C   0  0
    9.6820    0.2020    0.0000 C   0  0
    7.7330   -1.5000    0.0000 C   0  0
    7.9600    0.6640    0.0000 C   0  0
    8.1680    1.6420    0.0000 C   0  0
    6.0010   -1.5000    0.0000 C   0  0
    5.1350   -1.0000    0.0000 C   0  0
    4.2690    0.5000    0.0000 C   0  0
    5.1350    0.0000    0.0000 C   0  0
    4.2690   -1.5000    0.0000 C   0  0
    3.4030    0.0000    0.0000 C   0  0
    3.4030   -1.0000    0.0000 C   0  0
    4.2690    2.5000    0.0000 C   0  0
    5.1350    3.0000    0.0000 C   0  0
    3.4030   -3.0000    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1 18  1  0
  1 23  1  0
  2 16  2  0
  3 20  1  0
  3 25  1  0
  6  9  1  0
  6 12  1  0
  6 14  1  0
  7 13  1  0
  7 16  1  0
  8 21  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 16 17  1  0
 17 19  2  0
 17 20  1  0
 18 19  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06288

> <Synonyms>
Amisulpride

> <Origin>
Drug

> <PreferredName>
Amisulpride

> <Canonical_Smiles>
CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)S(=O)(=O)CC

> <MMDid>
36294

> <Molecular_Formula>
C17H27N3O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.172228

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    4.5980   -1.6010    0.0000 O   0  0
   11.5740    1.4920    0.0000 O   0  0
    8.0620    0.3990    0.0000 O   0  0
    6.3300   -2.6010    0.0000 O   0  0
    7.1960   -1.1010    0.0000 N   0  0
    9.7940    0.3990    0.0000 N   0  0
    8.0620   -1.6010    0.0000 C   0  0
    8.9280   -1.1010    0.0000 C   0  0
    8.0620   -2.6010    0.0000 C   0  0
    8.9280   -0.1010    0.0000 C   0  0
    9.7940   -1.6010    0.0000 C   0  0
    6.3300   -1.6010    0.0000 C   0  0
    9.7940    1.3990    0.0000 C   0  0
    7.1960   -0.1010    0.0000 C   0  0
    8.9280   -3.1010    0.0000 C   0  0
    9.7940   -2.6010    0.0000 C   0  0
    5.4640   -1.1010    0.0000 C   0  0
   10.6600    1.8990    0.0000 C   0  0
   10.7650    2.8930    0.0000 C   0  0
    3.7320   -1.1010    0.0000 C   0  0
   11.7430    3.1010    0.0000 C   0  0
   12.2430    2.2350    0.0000 C   0  0
    2.8660   -1.6010    0.0000 C   0  0
    3.7320   -0.1010    0.0000 C   0  0
    2.0000   -1.1010    0.0000 C   0  0
    2.8660    0.3990    0.0000 C   0  0
    2.0000   -0.1010    0.0000 C   0  0
  1 17  1  0
  1 20  1  0
  2 18  1  0
  2 22  1  0
  3 10  2  0
  4 12  2  0
  5  7  1  0
  5 12  1  0
  5 14  1  0
  6 10  1  0
  6 13  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 15  2  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 15 16  1  0
 18 19  2  0
 19 21  1  0
 20 23  2  0
 20 24  1  0
 21 22  2  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06439

> <Synonyms>
Tyloxapol

> <Origin>
Drug

> <PreferredName>
Tyloxapol

> <Canonical_Smiles>
CN(C(=O)COc1ccccc1)c2ccccc2C(=O)NCc3occc3

> <MMDid>
36295

> <Molecular_Formula>
C21H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.142308

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   13.9370    0.5960    0.0000 S   0  0
    6.0290   -1.7280    0.0000 O   0  0
    8.4380   -0.3540    0.0000 O   0  0
    2.5370    0.3070    0.0000 O   0  0
   11.5610    1.6220    0.0000 O   0  0
   15.0630    1.9760    0.0000 O   0  0
   13.2840    2.0760    0.0000 N   0  0
    6.9350   -1.2140    0.0000 C   0  0
    6.9350   -0.1720    0.0000 C   0  0
    6.0290    0.3420    0.0000 C   0  0
    5.1350   -0.1930    0.0000 C   0  0
    5.1350   -1.1930    0.0000 C   0  0
    7.9350   -1.2180    0.0000 C   0  0
    7.4320   -2.0820    0.0000 C   0  0
    4.2690    0.3070    0.0000 C   0  0
    4.2690   -1.6930    0.0000 C   0  0
    3.4030   -1.1930    0.0000 C   0  0
    3.4030   -0.1930    0.0000 C   0  0
    4.2690    1.3070    0.0000 C   0  0
    4.2690   -2.6930    0.0000 C   0  0
    2.5370   -1.6930    0.0000 C   0  0
    9.4380   -0.3580    0.0000 C   0  0
   11.4380   -0.3650    0.0000 C   0  0
    9.9350   -1.2260    0.0000 C   0  0
    9.9420    0.5060    0.0000 C   0  0
   12.4380   -0.3690    0.0000 C   0  0
   12.9420    0.4950    0.0000 C   0  0
   10.9350   -1.2290    0.0000 C   0  0
   10.9420    0.5030    0.0000 C   0  0
   12.5380    1.4100    0.0000 C   0  0
   14.1480    1.5730    0.0000 C   0  0
  1 27  1  0
  1 31  1  0
  2  8  1  0
  2 12  1  0
  3 13  1  0
  3 22  1  0
  4 18  1  0
  5 30  2  0
  6 31  2  0
  7 30  1  0
  7 31  1  0
  8  9  1  0
  8 13  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 15  1  0
 12 16  1  0
 15 18  2  0
 15 19  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 17 21  1  0
 22 24  2  0
 22 25  1  0
 23 26  1  0
 23 28  2  0
 23 29  1  0
 24 28  1  0
 25 29  2  0
 26 27  1  0
 27 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00197

> <Synonyms>
Troglitazone

> <Origin>
Drug

> <PreferredName>
Troglitazone

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O

> <MMDid>
36296

> <Molecular_Formula>
C24H27NO5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.160995

$$$$

  SciTegic01210910592D

 26 26  0  0  0  0            999 V2000
    3.7320   -5.7500    0.0000 O   0  0
    8.0620    4.7500    0.0000 O   0  0
    6.3300    4.7500    0.0000 O   0  0
    2.8660   -3.2500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.8660   -4.2500    0.0000 C   0  0
    4.5980   -3.2500    0.0000 C   0  0
    3.7320   -4.7500    0.0000 C   0  0
    4.5980   -4.2500    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    2.0000   -4.7500    0.0000 C   0  0
    5.4640   -2.7500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    4.5980   -6.2500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
    7.1960    4.2500    0.0000 C   0  0
    8.0620    5.7500    0.0000 C   0  0
    8.9280    6.2500    0.0000 C   0  0
  1  8  1  0
  1 16  1  0
  2 24  1  0
  2 25  1  0
  3 24  2  0
  4  5  2  0
  4  6  1  0
  4 10  1  0
  5  7  1  0
  5 11  1  0
  6  8  2  0
  6 12  1  0
  7  9  2  0
  7 13  1  0
  8  9  1  0
 11 14  2  0
 14 15  1  0
 15 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00926

> <Synonyms>
Etretinate

> <Origin>
Drug

> <PreferredName>
Etretinate

> <Canonical_Smiles>
CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C

> <MMDid>
36297

> <Molecular_Formula>
C23H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.219495

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    2.5370   -1.2650    0.0000 O   0  0
    6.9470   -2.5700    0.0000 N   0  0
   10.1930    0.6090    0.0000 N   0  0
    8.2360    0.1960    0.0000 N   0  0
    8.5470    1.1470    0.0000 N   0  0
    9.8360    2.3040    0.0000 N   0  0
   12.8180    0.2770    0.0000 C   0  0
   11.8400    0.0710    0.0000 C   0  0
   13.4860   -0.4670    0.0000 C   0  0
   11.1720    0.8150    0.0000 C   0  0
    6.0010   -1.2650    0.0000 C   0  0
    6.0010   -2.2650    0.0000 C   0  0
    6.9470   -0.9600    0.0000 C   0  0
    5.1350   -0.7650    0.0000 C   0  0
    4.2690   -1.2650    0.0000 C   0  0
   14.4650   -0.2610    0.0000 C   0  0
    5.1350   -2.7650    0.0000 C   0  0
    4.2690   -2.2650    0.0000 C   0  0
    7.5310   -1.7650    0.0000 C   0  0
    7.2580   -0.0100    0.0000 C   0  0
    3.4030   -0.7650    0.0000 C   0  0
    9.5260    1.3530    0.0000 C   0  0
  1 21  1  0
  2 12  1  0
  2 19  2  0
  3 10  1  0
  3 22  2  0
  4  5  1  0
  4 20  1  0
  5 22  1  0
  6 22  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 16  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 12 17  1  0
 13 19  1  0
 13 20  2  0
 14 15  2  0
 15 18  1  0
 15 21  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01079

> <Synonyms>
Tegaserod

> <Origin>
Drug

> <PreferredName>
Tegaserod

> <Canonical_Smiles>
CCCCC\N=C(/N)\NN\C=C\1/C=Nc2ccc(CO)cc12

> <MMDid>
36298

> <Molecular_Formula>
C16H23N5O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.19026

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    8.6650    2.5240    0.0000 F   0  0
    3.4030   -0.5000    0.0000 F   0  0
    5.1350   -3.5000    0.0000 F   0  0
    5.1350    3.5000    0.0000 O   0  0
    2.5370    2.0000    0.0000 O   0  0
    3.4030    3.5000    0.0000 O   0  0
    8.6650    0.4760    0.0000 N   0  0
   10.3930   -0.5310    0.0000 N   0  0
    5.1350    0.5000    0.0000 N   0  0
    9.5250   -1.0280    0.0000 C   0  0
    8.6610   -0.5240    0.0000 C   0  0
    9.5330    0.9720    0.0000 C   0  0
   10.3970    0.4690    0.0000 C   0  0
    7.8010    0.9790    0.0000 C   0  0
    9.5220   -2.0270    0.0000 C   0  0
    6.8950    0.4650    0.0000 C   0  0
    6.0010    1.0000    0.0000 C   0  0
    7.8010    2.0210    0.0000 C   0  0
    6.0010    2.0000    0.0000 C   0  0
    6.8950    2.5350    0.0000 C   0  0
    5.1350    2.5000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
    4.2690   -1.0000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    3.4030    2.5000    0.0000 C   0  0
    4.2690   -2.0000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
  1 18  1  0
  2 25  1  0
  3 30  1  0
  4 21  2  0
  5 27  1  0
  6 27  2  0
  7 11  1  0
  7 12  1  0
  7 14  1  0
  8 10  1  0
  8 13  1  0
  9 17  1  0
  9 22  1  0
  9 24  1  0
 10 11  1  0
 10 15  1  0
 12 13  1  0
 14 16  2  0
 14 18  1  0
 16 17  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 19 21  1  0
 21 23  1  0
 22 23  2  0
 23 27  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01405

> <Synonyms>
Temafloxacin

> <Origin>
Drug

> <PreferredName>
Temafloxacin

> <Canonical_Smiles>
CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F

> <MMDid>
36299

> <Molecular_Formula>
C21H18F3N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.1300266

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    2.0000   -0.0580    0.0000 O   0  0
    4.8480    2.0110    0.0000 O   0  0
    3.7600   -4.3370    0.0000 O   0  0
    3.7600   -0.3370    0.0000 N   0  0
    4.5690    0.2510    0.0000 N   0  0
    3.2600    1.2020    0.0000 C   0  0
    2.6720    2.0110    0.0000 C   0  0
    2.9510    0.2510    0.0000 C   0  0
    4.2600    1.2020    0.0000 C   0  0
    3.0790    2.9240    0.0000 C   0  0
    2.4910    3.7330    0.0000 C   0  0
    3.7600   -1.3370    0.0000 C   0  0
    5.5200   -0.0580    0.0000 C   0  0
    2.8980    4.6470    0.0000 C   0  0
    4.6260   -1.8370    0.0000 C   0  0
    2.8940   -1.8370    0.0000 C   0  0
    6.2630    0.6110    0.0000 C   0  0
    5.7280   -1.0360    0.0000 C   0  0
    4.6260   -2.8370    0.0000 C   0  0
    2.8940   -2.8370    0.0000 C   0  0
    7.2140    0.3020    0.0000 C   0  0
    6.6790   -1.3450    0.0000 C   0  0
    3.7600   -3.3370    0.0000 C   0  0
    7.4220   -0.6760    0.0000 C   0  0
  1  8  2  0
  2  9  2  0
  3 23  1  0
  4  5  1  0
  4  8  1  0
  4 12  1  0
  5  9  1  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03585

> <Synonyms>
Oxyphenbutazone

> <Origin>
Drug

> <PreferredName>
Oxyphenbutazone

> <Canonical_Smiles>
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3

> <MMDid>
36300

> <Molecular_Formula>
C19H20N2O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.147393

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    3.7320    0.6900    0.0000 I   0  0
    5.4640   -2.3100    0.0000 I   0  0
    7.1960    0.6900    0.0000 I   0  0
    4.5980   -2.8100    0.0000 O   0  0
    7.1960    3.6900    0.0000 O   0  0
    5.4640    3.6900    0.0000 O   0  0
    3.7320   -1.3100    0.0000 N   0  0
    2.8660   -2.8100    0.0000 C   0  0
    4.5980   -0.8100    0.0000 C   0  0
    5.4640    0.6900    0.0000 C   0  0
    2.8660   -3.8100    0.0000 C   0  0
    4.5980    0.1900    0.0000 C   0  0
    3.7320   -2.3100    0.0000 C   0  0
    5.4640    1.6900    0.0000 C   0  0
    6.3300    2.1900    0.0000 C   0  0
    5.4640   -1.3100    0.0000 C   0  0
    6.3300    0.1900    0.0000 C   0  0
    7.1960    1.6900    0.0000 C   0  0
    6.3300   -0.8100    0.0000 C   0  0
    2.0000   -4.3100    0.0000 C   0  0
    8.0620    2.1900    0.0000 C   0  0
    6.3300    3.1900    0.0000 C   0  0
  1 12  1  0
  2 16  1  0
  3 17  1  0
  4 13  2  0
  5 22  1  0
  6 22  2  0
  7  9  1  0
  7 13  1  0
  8 11  1  0
  8 13  1  0
  9 12  2  0
  9 16  1  0
 10 12  1  0
 10 14  1  0
 10 17  2  0
 11 20  1  0
 14 15  2  0
 15 18  1  0
 15 22  1  0
 16 19  2  0
 17 19  1  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04814

> <Synonyms>
Bunamiodyl

> <Origin>
Drug

> <PreferredName>
Bunamiodyl

> <Canonical_Smiles>
CCCC(=O)Nc1c(I)cc(I)c(\C=C(/CC)\C(=O)O)c1I

> <MMDid>
36301

> <Molecular_Formula>
C15H16I3NO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.826423

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    6.1190    7.6900    0.0000 S   0  0
    6.3000    9.4130    0.0000 Na  0  3
    6.6100    3.8990    0.0000 O   0  0
    6.7060    8.4990    0.0000 O   0  0
    6.9280    7.1030    0.0000 O   0  0
    5.3100    8.2780    0.0000 O   0  5
    4.0410    4.2080    0.0000 N   0  0
    4.8500    3.6200    0.0000 N   0  0
    5.9380    5.9680    0.0000 N   0  0
    5.3500    5.1590    0.0000 C   0  0
    4.3500    5.1590    0.0000 C   0  0
    5.6590    4.2080    0.0000 C   0  0
    5.5310    6.8810    0.0000 C   0  0
    4.8500    2.6200    0.0000 C   0  0
    3.7620    5.9680    0.0000 C   0  0
    3.0900    3.8990    0.0000 C   0  0
    6.9320    5.8630    0.0000 C   0  0
    5.7160    2.1200    0.0000 C   0  0
    3.9840    2.1200    0.0000 C   0  0
    5.7160    1.1200    0.0000 C   0  0
    3.9840    1.1200    0.0000 C   0  0
    4.8500    0.6200    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  6  1  0
  1 13  1  0
  3 12  2  0
  7  8  1  0
  7 11  1  0
  7 16  1  0
  8 12  1  0
  8 14  1  0
  9 10  1  0
  9 13  1  0
  9 17  1  0
 10 11  2  0
 10 12  1  0
 11 15  1  0
 14 18  2  0
 14 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   2   1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04817

> <Synonyms>
Dipyrone

> <Origin>
Drug

> <PreferredName>
Dipyrone

> <Canonical_Smiles>
[Na+].CN(CS(=O)(=O)[O-])C1=C(C)N(C)N(C1=O)c2ccccc2

> <MMDid>
36302

> <Molecular_Formula>
C13H16N3NaO4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.075923

$$$$

  SciTegic01210910592D

 19 19  0  0  0  0            999 V2000
    3.0330    8.1570    0.0000 Cl  0  0
    2.0950    2.5420    0.0000 S   0  0
    3.9310    3.5370    0.0000 N   0  0
    4.7970    1.0370    0.0000 N   0  0
    5.6630    3.5370    0.0000 N   0  0
    3.9310    2.5370    0.0000 C   0  0
    4.7970    2.0370    0.0000 C   0  0
    3.0650    4.0370    0.0000 C   0  0
    4.7970    4.0370    0.0000 C   0  0
    2.1990    3.5370    0.0000 C   0  0
    3.9310    0.5370    0.0000 C   0  0
    5.6630    0.5370    0.0000 C   0  0
    4.7970    5.0370    0.0000 C   0  0
    1.2860    3.9440    0.0000 C   0  0
    0.6170    3.2000    0.0000 C   0  0
    5.6630    5.5370    0.0000 C   0  0
    1.1170    2.3340    0.0000 C   0  0
    6.5290    4.0370    0.0000 C   0  0
    6.5290    5.0370    0.0000 C   0  0
  2 10  1  0
  2 17  1  0
  3  6  1  0
  3  8  1  0
  3  9  1  0
  4  7  1  0
  4 11  1  0
  4 12  1  0
  5  9  2  0
  5 18  1  0
  6  7  1  0
  8 10  1  0
  9 13  1  0
 10 14  2  0
 13 16  2  0
 14 15  1  0
 15 17  2  0
 16 19  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04819

> <Synonyms>
Methapyrilene

> <Origin>
Drug

> <PreferredName>
Methapyrilene

> <Canonical_Smiles>
Cl.CN(C)CCN(Cc1cccs1)c2ccccn2

> <MMDid>
36303

> <Molecular_Formula>
C14H20ClN3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.10664571

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    6.3300    0.5000    0.0000 O   0  0
    2.0000   -2.0000    0.0000 O   0  0
    5.4640    2.0000    0.0000 N   0  0
    3.7320   -1.0000    0.0000 N   0  0
    3.7320   -2.0000    0.0000 N   0  0
    2.8660   -5.5000    0.0000 N   0  0
    4.5980    0.5000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
    5.4640    4.0000    0.0000 C   0  0
    7.1960    4.0000    0.0000 C   0  0
    5.4640    5.0000    0.0000 C   0  0
    7.1960    5.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    6.3300    5.5000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    2.0000   -4.0000    0.0000 C   0  0
    3.7320   -5.0000    0.0000 C   0  0
    2.0000   -5.0000    0.0000 C   0  0
  1 10  2  0
  2 16  2  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4  8  1  0
  5 16  1  0
  6 21  2  0
  6 22  1  0
  7  8  1  0
  7 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04820

> <Synonyms>
Nialamide

> <Origin>
Drug

> <PreferredName>
Nialamide

> <Canonical_Smiles>
O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2

> <MMDid>
36304

> <Molecular_Formula>
C16H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.142976

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
    2.8660    1.3250    0.0000 N   0  0
    5.4800    2.8590    0.0000 N   0  0
    3.7320   -0.1750    0.0000 C   0  0
    2.8660    0.3250    0.0000 C   0  0
    4.5980    0.3250    0.0000 C   0  0
    3.7320    1.8250    0.0000 C   0  0
    4.5980    1.3250    0.0000 C   0  0
    3.7320   -1.1750    0.0000 C   0  0
    5.4920    1.8590    0.0000 C   0  0
    5.4920   -0.2100    0.0000 C   0  0
    2.0000    1.8250    0.0000 C   0  0
    6.3980    1.3450    0.0000 C   0  0
    4.5980   -1.6750    0.0000 C   0  0
    2.8660   -1.6750    0.0000 C   0  0
    6.3980    0.3040    0.0000 C   0  0
    4.5980   -2.6750    0.0000 C   0  0
    2.8660   -2.6750    0.0000 C   0  0
    3.7320   -3.1750    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  1 11  1  0
  2  9  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  5  7  2  0
  5 10  1  0
  6  7  1  0
  7  9  1  0
  8 13  2  0
  8 14  1  0
  9 12  2  0
 10 15  2  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04821

> <Synonyms>
Nomifensine

> <Origin>
Drug

> <PreferredName>
Nomifensine

> <Canonical_Smiles>
CN1CC(c2ccccc2)c3cccc(N)c3C1

> <MMDid>
36305

> <Molecular_Formula>
C16H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.146998

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    4.3660   -0.7500    0.0000 O   0  0
    2.6340   -0.7500    0.0000 O   0  0
    5.2320    1.7500    0.0000 O   0  0
    6.9640    3.7500    0.0000 N   0  0
    3.5000   -2.2500    0.0000 C   0  0
    4.5000   -2.2500    0.0000 C   0  0
    2.5000   -2.2500    0.0000 C   0  0
    3.5000   -3.2500    0.0000 C   0  0
    3.5000   -1.2500    0.0000 C   0  0
    5.0000   -1.3840    0.0000 C   0  0
    2.0000   -1.3840    0.0000 C   0  0
    4.3660   -3.7500    0.0000 C   0  0
    2.6340   -3.7500    0.0000 C   0  0
    4.3660    0.2500    0.0000 C   0  0
    4.3660   -4.7500    0.0000 C   0  0
    2.6340   -4.7500    0.0000 C   0  0
    6.0980    3.2500    0.0000 C   0  0
    5.2320    0.7500    0.0000 C   0  0
    6.0980    2.2500    0.0000 C   0  0
    3.5000   -5.2500    0.0000 C   0  0
    6.9640    4.7500    0.0000 C   0  0
    7.8300    3.2500    0.0000 C   0  0
    7.8300    5.2500    0.0000 C   0  0
    8.6960    3.7500    0.0000 C   0  0
  1  9  1  0
  1 14  1  0
  2  9  2  0
  3 18  1  0
  3 19  1  0
  4 17  1  0
  4 21  1  0
  4 22  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
 12 15  1  0
 13 16  2  0
 14 18  1  0
 15 20  2  0
 16 20  1  0
 17 19  1  0
 21 23  1  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04822

> <Synonyms>
Oxeladin

> <Origin>
Drug

> <PreferredName>
Oxeladin

> <Canonical_Smiles>
CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1

> <MMDid>
36306

> <Molecular_Formula>
C20H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.246044

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    6.2620   -1.4840    0.0000 O   0  0
    2.8060    2.8560    0.0000 O   0  0
    7.9180    1.6660    0.0000 O   0  0
    4.6780   -2.2890    0.0000 N   0  0
    4.6780   -0.6800    0.0000 C   0  0
    3.7320   -0.9840    0.0000 C   0  0
    5.2620   -1.4840    0.0000 C   0  0
    4.2100    0.2040    0.0000 C   0  0
    5.4880   -0.0930    0.0000 C   0  0
    3.7320   -1.9840    0.0000 C   0  0
    2.8660   -0.4840    0.0000 C   0  0
    2.8660   -2.4840    0.0000 C   0  0
    3.2110    0.2410    0.0000 C   0  0
    5.3860    0.9020    0.0000 C   0  0
    4.7420    1.0510    0.0000 C   0  0
    6.4010   -0.5010    0.0000 C   0  0
    2.0000   -0.9840    0.0000 C   0  0
    2.0000   -1.9840    0.0000 C   0  0
    2.7430    1.1250    0.0000 C   0  0
    6.1960    1.4880    0.0000 C   0  0
    4.2740    1.9350    0.0000 C   0  0
    7.2110    0.0850    0.0000 C   0  0
    3.2740    1.9720    0.0000 C   0  0
    7.1080    1.0800    0.0000 C   0  0
  1  7  2  0
  2 23  1  0
  3 24  1  0
  4  7  1  0
  4 10  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  8 13  2  0
  8 15  1  0
  9 14  2  0
  9 16  1  0
 10 12  1  0
 11 17  2  0
 12 18  2  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 17 18  1  0
 19 23  2  0
 20 24  2  0
 21 23  1  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04823

> <Synonyms>
Oxyphenisatin

> <Origin>
Drug

> <PreferredName>
Oxyphenisatin

> <Canonical_Smiles>
Oc1ccc(cc1)C2(C(=O)Nc3ccccc23)c4ccc(O)cc4

> <MMDid>
36307

> <Molecular_Formula>
C20H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.105194

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    2.8660   -3.8490    0.0000 Cl  0  0
    2.0000    0.6510    0.0000 O   0  0
    6.6230    3.7850    0.0000 O   0  0
    6.8040    2.0620    0.0000 O   0  0
    3.8370    1.6450    0.0000 N   0  0
    3.7320    0.6510    0.0000 C   0  0
    4.8150    1.8530    0.0000 C   0  0
    4.6460    0.2440    0.0000 C   0  0
    5.3150    0.9870    0.0000 C   0  0
    5.2220    2.7660    0.0000 C   0  0
    2.8660    0.1510    0.0000 C   0  0
    3.0930    2.3140    0.0000 C   0  0
    4.8540   -0.7340    0.0000 C   0  0
    2.8660   -0.8490    0.0000 C   0  0
    6.2160    2.8710    0.0000 C   0  0
    3.7320   -1.3490    0.0000 C   0  0
    2.0000   -1.3490    0.0000 C   0  0
    3.7320   -2.3490    0.0000 C   0  0
    2.0000   -2.3490    0.0000 C   0  0
    2.8660   -2.8490    0.0000 C   0  0
  1 20  1  0
  2 11  2  0
  3 15  1  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 12  1  0
  6  8  2  0
  6 11  1  0
  7  9  2  0
  7 10  1  0
  8  9  1  0
  8 13  1  0
 10 15  1  0
 11 14  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04828

> <Synonyms>
Zomepirac

> <Origin>
Drug

> <PreferredName>
Zomepirac

> <Canonical_Smiles>
Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2

> <MMDid>
36308

> <Molecular_Formula>
C15H14ClNO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.06622171

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    5.1350    0.4400    0.0000 N   0  0
    4.2690    1.9400    0.0000 N   0  0
    6.0010    1.9400    0.0000 N   0  0
    2.5370    1.9400    0.0000 N   0  0
    3.4030    0.4400    0.0000 N   0  0
    6.0010   -1.0600    0.0000 C   0  0
    6.8670   -1.5600    0.0000 C   0  0
    6.0010   -0.0600    0.0000 C   0  0
    6.8670   -2.5600    0.0000 C   0  0
    5.1350    1.4400    0.0000 C   0  0
    3.4030    1.4400    0.0000 C   0  0
  1  8  1  0
  1 10  2  0
  2 10  1  0
  2 11  2  0
  3 10  1  0
  4 11  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04830

> <Synonyms>
Buformin

> <Origin>
Drug

> <PreferredName>
Buformin

> <Canonical_Smiles>
CCCC\N=C(/N)\N=C(N)N

> <MMDid>
36309

> <Molecular_Formula>
C6H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.132745

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    4.5980   -3.5000    0.0000 Br  0  0
    2.8660    2.5000    0.0000 N   0  0
    7.1960    1.0000    0.0000 N   0  0
    4.5980    0.5000    0.0000 C   0  0
    3.7320    2.0000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    2.8660    3.5000    0.0000 C   0  0
    2.0000    2.0000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    6.3300    0.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
  1 17  1  0
  2  5  1  0
  2 11  1  0
  2 12  1  0
  3 14  2  0
  3 19  1  0
  4  6  2  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  8 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 13 18  1  0
 15 17  2  0
 16 17  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04832

> <Synonyms>
Zimelidine

> <Origin>
Drug

> <PreferredName>
Zimelidine

> <Canonical_Smiles>
CN(C)CC=C(c1ccc(Br)cc1)c2cccnc2

> <MMDid>
36310

> <Molecular_Formula>
C16H17BrN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.0575106

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    6.0420   11.2680    0.0000 Br  0  5
    8.9750    6.3420    0.0000 O   0  0
    2.3250    2.0350    0.0000 O   0  0
    7.3290    6.8800    0.0000 O   0  0
    3.1850    0.5320    0.0000 O   0  0
   10.2480    4.5870    0.0000 N   0  3
    2.3410    4.1260    0.0000 N   0  0
    7.7180    4.0870    0.0000 C   0  0  2  0  0  0
    7.7180    5.0870    0.0000 C   0  0  1  0  0  0
    6.8520    3.5870    0.0000 C   0  0  1  0  0  0
    5.9860    4.0870    0.0000 C   0  0  1  0  0  0
    5.0760    3.5800    0.0000 C   0  0  2  0  0  0
    9.2480    4.5870    0.0000 C   0  0  2  0  0  0
    8.6640    5.3920    0.0000 C   0  0  2  0  0  0
    8.6640    3.7820    0.0000 C   0  0
    5.0680    2.5390    0.0000 C   0  0  1  0  0  0
    6.8520    5.5870    0.0000 C   0  0
    5.9860    5.0870    0.0000 C   0  0
    6.8680    2.5460    0.0000 C   0  0
    5.9700    2.0180    0.0000 C   0  0
    4.1490    4.1440    0.0000 C   0  0
    7.7180    6.0870    0.0000 C   0  0
    4.1330    1.9890    0.0000 C   0  0
    3.2010    3.6160    0.0000 C   0  0  1  0  0  0
    5.0840    4.5800    0.0000 C   0  0
    3.1930    2.5310    0.0000 C   0  0  1  0  0  0
   11.1140    4.0870    0.0000 C   0  0
   10.2480    5.5870    0.0000 C   0  0
    9.7480    3.7210    0.0000 C   0  0
   11.9800    4.5870    0.0000 C   0  0
   11.1140    6.0870    0.0000 C   0  0
   11.9800    5.5870    0.0000 C   0  0
    2.3530    5.1260    0.0000 C   0  0
    1.4700    3.6360    0.0000 C   0  0
    8.3070    7.0870    0.0000 C   0  0
   10.2480    2.8550    0.0000 C   0  0
    1.4930    5.6360    0.0000 C   0  0
    0.6090    4.1460    0.0000 C   0  0
    0.6210    5.1460    0.0000 C   0  0
    8.6180    8.0370    0.0000 C   0  0
    2.3210    1.0350    0.0000 C   0  0
    9.7480    1.9890    0.0000 C   0  0
    7.9500    8.7820    0.0000 C   0  0
    1.4530    0.5380    0.0000 C   0  0
 14  2  1  1
  2 35  1  0
 26  3  1  6
  3 41  1  0
  4 35  2  0
  5 41  2  0
  6 13  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 24  7  1  1
  7 33  1  0
  7 34  1  0
  8  9  1  0
  8 10  1  0
  8 15  1  1
  9 14  1  0
  9 17  1  6
  9 22  1  1
 10 11  1  0
 10 19  1  6
 11 12  1  0
 11 18  1  1
 12 16  1  0
 12 21  1  6
 12 25  1  1
 13 14  1  0
 13 15  1  1
 16 20  1  1
 16 23  1  0
 17 18  1  0
 19 20  1  0
 21 24  1  0
 23 26  1  0
 24 26  1  0
 27 30  1  0
 28 31  1  0
 29 36  1  0
 30 32  1  0
 31 32  1  0
 33 37  1  0
 34 38  1  0
 35 40  1  0
 36 42  2  0
 37 39  1  0
 38 39  1  0
 40 43  1  0
 41 44  1  0
M  CHG  2   1  -1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04834

> <Synonyms>
Rapacuronium

> <Origin>
Drug

> <PreferredName>
Rapacuronium

> <Canonical_Smiles>
[Br-].CCC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCCCC5)[N+]6(CC=C)CCCCC6

> <MMDid>
36311

> <Molecular_Formula>
C37H61BrN2O4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.3814706

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    5.9530    2.4570    0.0000 F   0  0
    5.0300   -1.1310    0.0000 O   0  0
    2.4610   -0.8220    0.0000 O   0  0
    3.1330   -2.8910    0.0000 O   0  0
    6.3030   -2.7860    0.0000 O   0  0
    2.4890    0.4570    0.0000 O   0  0
    4.2210    3.4570    0.0000 O   0  0
    4.2210    0.4570    0.0000 N   0  0
    3.3550    1.9570    0.0000 N   0  0
    3.4120   -1.1310    0.0000 C   0  0  2  0  0  0
    3.7210   -2.0820    0.0000 C   0  0  1  0  0  0
    4.2210   -0.5430    0.0000 C   0  0  1  0  0  0
    4.7210   -2.0820    0.0000 C   0  0  1  0  0  0
    5.3090   -2.8910    0.0000 C   0  0
    3.3550    0.9570    0.0000 C   0  0
    5.0870    0.9570    0.0000 C   0  0
    5.0870    1.9570    0.0000 C   0  0
    4.2210    2.4570    0.0000 C   0  0
  1 17  1  0
  2 12  1  0
  2 13  1  0
 10  3  1  1
 11  4  1  1
  5 14  1  0
  6 15  2  0
  7 18  2  0
 12  8  1  6
  8 15  1  0
  8 16  1  0
  9 15  1  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 14  1  6
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01629

> <Synonyms>
5-Fluorouridine

> <Origin>
Drug

> <PreferredName>
5-Fluorouridine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <MMDid>
36312

> <Molecular_Formula>
C9H11FN2O6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.0601162

$$$$

  SciTegic01210910592D

 40 42  0  0  1  0            999 V2000
    5.4640    3.5000    0.0000 S   0  0
    2.0000    7.5000    0.0000 O   0  0
    4.4640    3.5000    0.0000 O   0  0
    6.4640    3.5000    0.0000 O   0  0
    5.4640    6.5000    0.0000 O   0  0
    7.1960    7.5000    0.0000 O   0  0
    3.7320   -0.5000    0.0000 O   0  0
    5.4640    4.5000    0.0000 N   0  0
    3.7320    6.5000    0.0000 N   0  0
    7.1960    6.5000    0.0000 N   0  0
    5.4640   -0.5000    0.0000 N   0  0
    6.3300    5.0000    0.0000 C   0  0  2  0  0  0
    4.5980    5.0000    0.0000 C   0  0
    7.1960    4.5000    0.0000 C   0  0
    4.5980    6.0000    0.0000 C   0  0
    2.8660    6.0000    0.0000 C   0  0
    3.7320    7.5000    0.0000 C   0  0
    6.3300    6.0000    0.0000 C   0  0
    7.1960    3.5000    0.0000 C   0  0
    8.0620    5.0000    0.0000 C   0  0
    2.0000    6.5000    0.0000 C   0  0
    2.8660    8.0000    0.0000 C   0  0
    5.4640    2.5000    0.0000 C   0  0
    4.5980    2.0000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    3.7320   -5.5000    0.0000 C   0  0
    4.5980   -5.0000    0.0000 C   0  0
    3.7320   -6.5000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    4.5980   -1.0000    0.0000 C   0  0
    2.8660   -7.0000    0.0000 C   0  0
    4.5980   -2.0000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    5.4640   -3.5000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    2.8660   -8.0000    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 23  1  0
  2 21  1  0
  2 22  1  0
  5 18  2  0
  6 10  1  0
  7 33  2  0
  8 12  1  0
  8 13  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 28  1  0
 11 33  1  0
 12 14  1  1
 12 18  1  0
 13 15  1  0
 14 19  1  0
 14 20  1  0
 16 21  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 34  1  0
 32 36  2  0
 32 37  1  0
 33 35  1  0
 34 40  1  0
 35 38  2  0
 35 39  1  0
 36 38  1  0
 37 39  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01630

> <Synonyms>
SC-74020

> <Origin>
Drug

> <PreferredName>
SC-74020

> <Canonical_Smiles>
CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO

> <MMDid>
36313

> <Molecular_Formula>
C29H42N4O6S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.282507

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    3.7510    0.1030    0.0000 C   0  0
    3.0360   -0.3090    0.0000 C   0  0
    2.3220    0.1030    0.0000 C   0  0
    1.6080   -0.3090    0.0000 C   0  0
    0.8930    0.1030    0.0000 C   0  0
    0.1790   -0.3090    0.0000 C   0  0
   -0.5360    0.1030    0.0000 C   0  0
   -1.2500   -0.3090    0.0000 C   0  0
   -1.9650    0.1030    0.0000 C   0  0
   -1.9650    0.9280    0.0000 O   0  0
   -2.6790   -0.3090    0.0000 O   0  0
   -3.3940    0.1030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01631

> <Synonyms>
Methyl Nonanoate (Ester)

> <Origin>
Drug

> <PreferredName>
Methyl Nonanoate (Ester)

> <Canonical_Smiles>
CCCCCCCCC(=O)OC

> <MMDid>
36314

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    7.7330   -5.1550    0.0000 F   0  0
    6.8670   -0.6550    0.0000 O   0  0
    6.0010    1.8450    0.0000 O   0  0
    6.0010   -2.1550    0.0000 O   0  0
    4.2690    1.8450    0.0000 O   0  0
    8.5990   -2.6550    0.0000 O   0  0
    4.2690    0.8450    0.0000 O   0  0
    4.2690   -1.1550    0.0000 O   0  0
    6.0010    3.8450    0.0000 O   0  0
    4.2690    4.8450    0.0000 O   0  0
    6.0010   -4.1550    0.0000 O   0  0
    2.5370    3.8450    0.0000 O   0  0
    8.5990    0.3450    0.0000 O   0  0
    9.4650   -4.1550    0.0000 O   0  5
    8.5990   -0.6550    0.0000 O   0  0
    2.5370    0.8450    0.0000 O   0  0
    6.0010    0.8450    0.0000 C   0  0  1  0  0  0
    5.1350    0.3450    0.0000 C   0  0  1  0  0  0
    6.8670    0.3450    0.0000 C   0  0  1  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  2  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  1  0  0  0
    6.8670   -2.6550    0.0000 C   0  0  1  0  0  0
    5.1350    2.3450    0.0000 C   0  0  2  0  0  0
    5.1350    3.3450    0.0000 C   0  0  1  0  0  0
    4.2690    3.8450    0.0000 C   0  0  2  0  0  0
    6.8670   -3.6550    0.0000 C   0  0  1  0  0  0
    7.7330   -2.1550    0.0000 C   0  0  1  0  0  0
    3.4030    3.3450    0.0000 C   0  0  1  0  0  0
    3.4030    2.3450    0.0000 C   0  0  1  0  0  0
    7.7330    0.8450    0.0000 C   0  0
    7.7330   -4.1550    0.0000 C   0  0  2  0  0  0
    8.5990   -3.6550    0.0000 C   0  0
    7.7330   -1.1550    0.0000 C   0  0
    2.5370    1.8450    0.0000 C   0  0
 31  1  1  6
  2 19  1  0
  2 21  1  0
 17  3  1  6
 23  3  1  6
 21  4  1  1
 22  4  1  6
  5 23  1  0
  5 29  1  0
  6 27  1  0
  6 32  1  0
 18  7  1  1
 20  8  1  6
 24  9  1  1
 25 10  1  6
 26 11  1  1
 28 12  1  1
 13 30  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 30  1  1
 20 21  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 26 31  1  0
 27 33  1  1
 28 29  1  0
 29 34  1  6
 31 32  1  0
M  CHG  1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01633

> <Synonyms>
Deoxy-2-Fluoro-B-D-Cellotrioside

> <Origin>
Drug

> <PreferredName>
Deoxy-2-Fluoro-B-D-Cellotrioside

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)C([O-])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
36315

> <Molecular_Formula>
C18H30FO15

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
15

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
505.1563292

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    0.1620   -1.4060    0.0000 N   0  0
   -0.5520   -1.8190    0.0000 C   0  0
   -1.2670   -1.4060    0.0000 C   0  0
   -1.2670   -0.5810    0.0000 C   0  0
   -0.5520   -0.1690    0.0000 C   0  0
   -0.5520    0.6560    0.0000 C   0  0
    0.1620    1.0690    0.0000 N   0  0
    0.8770    0.6560    0.0000 N   0  0
    1.5910    1.0690    0.0000 C   0  0
    2.3060    0.6560    0.0000 C   0  0
    3.0200    1.0690    0.0000 C   0  0
    3.0200    1.8940    0.0000 C   0  0
    2.3060    2.3060    0.0000 C   0  0
    1.5910    1.8940    0.0000 N   0  0
   -1.2670    1.0690    0.0000 C   0  0
   -1.9810    0.6560    0.0000 C   0  0
   -1.9810   -0.1690    0.0000 C   0  0
   -2.6960   -0.5810    0.0000 O   0  0
   -1.2670    1.8940    0.0000 O   0  0
   -0.5520   -2.6440    0.0000 C   0  0
   -1.2670   -3.0560    0.0000 O   0  0
    0.1620   -3.0560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  2  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  2  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01634

> <Synonyms>
2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine

> <Origin>
Drug

> <PreferredName>
2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine

> <Canonical_Smiles>
NC(CC1C=C(NNc2ccccn2)C(=CC1=O)O)C(=O)O

> <MMDid>
36316

> <Molecular_Formula>
C14H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.117156

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
    1.5880    0.3720    0.0000 C   0  0
    0.8960   -0.0770    0.0000 C   0  0
    1.7200   -0.0970    0.0000 C   0  0
    0.2480    0.4330    0.0000 N   0  0
   -0.4380   -0.0250    0.0000 C   0  0
   -0.2140   -0.8190    0.0000 C   0  0
    0.6110   -0.8510    0.0000 S   0  0
   -1.2120    0.2600    0.0000 C   0  0
   -1.8460   -0.2680    0.0000 O   0  0
   -1.3520    1.0730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01635

> <Synonyms>
2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine

> <Origin>
Drug

> <PreferredName>
2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine

> <Canonical_Smiles>
CC1(C)NC(CS1)C(=O)O

> <MMDid>
36317

> <Molecular_Formula>
C6H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.05105

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    8.7750   -1.3120    0.0000 Fe  0  2
   10.7860   -4.9380    0.0000 O   0  0
    2.4930   -0.3730    0.0000 O   0  0
    7.9220    4.9750    0.0000 O   0  0
    3.5420    1.0060    0.0000 O   0  0
    6.5270    3.9490    0.0000 O   0  0
    7.3860   -1.2860    0.0000 N   0  5
    8.7800    0.0130    0.0000 N   0  0
   10.2350   -1.2860    0.0000 N   0  5
    8.8110   -2.5840    0.0000 N   0  0
    6.8470   -0.5570    0.0000 C   0  0
    8.0190    0.6150    0.0000 C   0  0
    6.8470   -2.0140    0.0000 C   0  0
    9.5720    0.6470    0.0000 C   0  0
    8.0510   -3.1860    0.0000 C   0  0
   10.7740   -0.5250    0.0000 C   0  0
   10.8050   -1.9820    0.0000 C   0  0
    9.5720   -3.1540    0.0000 C   0  0
    7.1010    0.3610    0.0000 C   0  0
    5.9300   -0.8110    0.0000 C   0  0
    8.3050    1.5330    0.0000 C   0  0
    7.1330   -2.9000    0.0000 C   0  0
   10.4890    0.3610    0.0000 C   0  0
    5.9300   -1.7600    0.0000 C   0  0
    9.2540    1.5330    0.0000 C   0  0
   10.5210   -2.9000    0.0000 C   0  0
   11.6930   -1.7280    0.0000 C   0  0
    8.3370   -4.0720    0.0000 C   0  0
   11.6930   -0.7790    0.0000 C   0  0
    9.2860   -4.0720    0.0000 C   0  0
    5.1340   -0.2050    0.0000 C   0  0
    7.7120    2.3380    0.0000 C   0  0
    5.1340   -2.3660    0.0000 C   0  0
    9.8300    2.3500    0.0000 C   0  0
   12.4910   -2.3300    0.0000 C   0  0
    7.7480   -4.8800    0.0000 C   0  0
   12.4880   -0.1730    0.0000 C   0  0
    9.7860   -4.9380    0.0000 C   0  0
    4.2120   -0.5920    0.0000 C   0  0
    8.1130    3.2540    0.0000 C   0  0
   13.4110   -0.5600    0.0000 C   0  0
    3.4160    0.0140    0.0000 C   0  0
    7.5200    4.0590    0.0000 C   0  0
  2 38  2  0
  3 42  1  0
  4 43  1  0
  5 42  2  0
  6 43  2  0
  7 11  1  0
  7 13  1  0
  8 12  2  0
  8 14  1  0
  9 16  1  0
  9 17  1  0
 10 15  2  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
 12 19  1  0
 12 21  1  0
 13 22  2  0
 13 24  1  0
 14 23  2  0
 14 25  1  0
 15 22  1  0
 15 28  1  0
 16 23  1  0
 16 29  2  0
 17 26  1  0
 17 27  2  0
 18 26  2  0
 18 30  1  0
 20 24  2  0
 20 31  1  0
 21 25  2  0
 21 32  1  0
 24 33  1  0
 25 34  1  0
 27 29  1  0
 27 35  1  0
 28 30  2  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
 32 40  1  0
 37 41  2  0
 39 42  1  0
 40 43  1  0
M  CHG  3   1   2   7  -1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01636

> <Synonyms>
Clorocruoro Hem

> <Origin>
Drug

> <PreferredName>
Clorocruoro Hem

> <Canonical_Smiles>
[Fe+2].CC1=C(C=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)C(=C5CCC(=O)O)C)c(CCC(=O)O)c4C)c(C=C)c3C

> <MMDid>
36318

> <Molecular_Formula>
C33H30FeN4O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.1612358

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    2.5370    0.7500    0.0000 O   0  0
    8.5990    0.2500    0.0000 C   0  0  1  0  0  0
    9.4650    0.7500    0.0000 C   0  0
   12.0630    0.2500    0.0000 C   0  0  2  0  0  0
   11.1970    0.7500    0.0000 C   0  0
   10.3310    0.2500    0.0000 C   0  0
    7.7330    0.7500    0.0000 C   0  0
   12.9290    0.7500    0.0000 C   0  0
    6.8670    0.2500    0.0000 C   0  0
    6.0010    0.7500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0  1  0  0  0
   13.7950    0.2500    0.0000 C   0  0
    8.5990   -0.7500    0.0000 C   0  0
   12.0630   -0.7500    0.0000 C   0  0
   14.6610    0.7500    0.0000 C   0  0
    4.2690    0.7500    0.0000 C   0  0
   15.5270    0.2500    0.0000 C   0  0
    5.1350   -0.7500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
   16.3930    0.7500    0.0000 C   0  0
   15.5270   -0.7500    0.0000 C   0  0
  1 19  1  0
  2  3  1  0
  2  7  1  0
  2 13  1  6
  3  6  1  0
  4  5  1  0
  4  8  1  0
  4 14  1  6
  5  6  1  0
  7  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 16  1  0
 11 18  1  6
 12 15  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01637

> <Synonyms>
3,7,11,15-Tetramethyl-Hexadecan-1-Ol

> <Origin>
Drug

> <PreferredName>
3,7,11,15-Tetramethyl-Hexadecan-1-Ol

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO

> <MMDid>
36319

> <Molecular_Formula>
C20H42O

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.323565

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
   -0.4200   -2.4750    0.0000 C   0  0
   -0.4200   -1.6500    0.0000 C   0  0
    0.2940   -1.2380    0.0000 C   0  0
    1.0090   -1.6500    0.0000 O   0  0
    0.2940   -0.4120    0.0000 C   0  0
    1.0090    0.0000    0.0000 C   0  0
    1.7230   -0.4120    0.0000 O   0  0
   -0.4200    0.0000    0.0000 C   0  0
   -0.4200    0.8250    0.0000 C   0  0
    0.2940    1.2380    0.0000 O   0  0
    0.2940    2.0620    0.0000 P   0  0
   -0.5310    2.0620    0.0000 O   0  0
    1.1190    2.0620    0.0000 O   0  0
    0.2940    2.8880    0.0000 O   0  0
   -1.1350   -0.4120    0.0000 C   0  0
   -1.1350   -1.2380    0.0000 N   0  3
   -1.8490   -1.6500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 16  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 15 16  1  0
 16 17  1  0
M  CHG  1  16   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01639

> <Synonyms>
N-Methyl-Pyridoxal-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
N-Methyl-Pyridoxal-5'-Phosphate

> <Canonical_Smiles>
Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1C

> <MMDid>
36320

> <Molecular_Formula>
C9H13NO6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
262.0486

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    2.6670   -1.3750    0.0000 C   0  0
    2.6670   -0.5500    0.0000 C   0  0
    3.3820   -0.1380    0.0000 C   0  0
    3.3820    0.6880    0.0000 C   0  0
    4.0960    1.1000    0.0000 O   0  0
    2.6670    1.1000    0.0000 N   0  0
    1.9530    0.6880    0.0000 N   0  0
    1.9530   -0.1380    0.0000 C   0  0
    1.2380   -0.5500    0.0000 C   0  0
    0.5240   -0.1380    0.0000 C   0  0
   -0.1900   -0.5500    0.0000 C   0  0
   -0.1900   -1.3750    0.0000 C   0  0
   -0.9050   -1.7880    0.0000 N   0  0
   -1.6200   -1.3750    0.0000 C   0  0
   -1.6200   -0.5500    0.0000 C   0  0
   -0.9050   -0.1380    0.0000 C   0  0
   -0.9050    0.6880    0.0000 C   0  0
   -0.1900    1.1000    0.0000 C   0  0
   -0.1900    1.9250    0.0000 C   0  0
   -0.9050    2.3380    0.0000 C   0  0
   -1.6200    1.9250    0.0000 C   0  0
   -2.3340    2.3380    0.0000 I   0  0
   -1.6200    1.1000    0.0000 C   0  0
   -2.3340   -0.1380    0.0000 C   0  0
   -2.3340    0.6880    0.0000 O   0  0
   -3.0480   -0.5500    0.0000 C   0  0
   -3.0480   -1.3750    0.0000 C   0  0
   -2.3340   -1.7880    0.0000 C   0  0
    0.5240   -1.7880    0.0000 C   0  0
    1.2380   -1.3750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 30  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 29  2  0
 13 14  1  0
 14 15  2  0
 14 28  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01640

> <Synonyms>
(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One

> <Origin>
Drug

> <PreferredName>
(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One

> <Canonical_Smiles>
CC1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2

> <MMDid>
36321

> <Molecular_Formula>
C24H24IN3O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.09132

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    1.5600    1.3120    0.0000 C   0  0
    2.2270    0.8270    0.0000 C   0  0
    2.9810    1.1630    0.0000 O   0  0
    2.1410    0.0070    0.0000 C   0  0
    2.8080   -0.4780    0.0000 N   0  0
    1.3870   -0.3290    0.0000 C   0  0
    0.6730    0.0840    0.0000 N   0  0
    0.0600   -0.4680    0.0000 C   0  0
   -0.7470   -0.2970    0.0000 C   0  0
   -1.0020    0.4880    0.0000 C   0  0
   -0.5170    1.1550    0.0000 C   0  0
   -1.0020    1.8230    0.0000 N   0  0
   -1.7870    1.5680    0.0000 C   0  0
   -2.5010    1.9800    0.0000 C   0  0
   -3.2160    1.5680    0.0000 C   0  0
   -3.2160    0.7430    0.0000 C   0  0
   -2.5010    0.3300    0.0000 C   0  0
   -2.5010   -0.4950    0.0000 N   0  0
   -1.7870    0.7430    0.0000 C   0  0
    0.3950   -1.2220    0.0000 C   0  0
   -0.0170   -1.9360    0.0000 O   0  0
    1.2160   -1.1360    0.0000 N   0  0
    1.7680   -1.7490    0.0000 C   0  0
    1.5130   -2.5340    0.0000 C   0  0
    2.0650   -3.1470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 22  1  0
  7  8  1  0
  8  9  2  0
  8 20  1  0
  9 10  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01641

> <Synonyms>
(5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One

> <Origin>
Drug

> <PreferredName>
(5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One

> <Canonical_Smiles>
CC(O)C(N)C1=N\C(=C/c2c[nH]c3cccc(N)c23)\C(=O)N1CCO

> <MMDid>
36322

> <Molecular_Formula>
C17H21N5O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.16444

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    4.2690    1.0000    0.0000 O   0  0
    6.0010   -1.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 O   0  0
    2.5370   -1.0000    0.0000 O   0  0
    2.5370    1.0000    0.0000 O   0  0
    6.0010    2.0000    0.0000 O   0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  2  0  0  0
    3.4030    0.5000    0.0000 C   0  0  1  0  0  0
    6.0010    1.0000    0.0000 C   0  0
    2.5370    2.0000    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  7  2  1  1
  8  3  1  6
 10  4  1  1
 11  5  1  6
  5 13  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 12  1  6
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01642

> <Synonyms>
O1-Methyl-Glucose

> <Origin>
Drug

> <PreferredName>
O1-Methyl-Glucose

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
36323

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    6.0680   -2.7930    0.0000 O   0  0
    9.5980   -2.8170    0.0000 O   0  0
    2.5380   -2.8170    0.0000 O   0  0
    7.8000    2.2070    0.0000 O   0  0
    6.0680    2.2070    0.0000 O   0  0
    6.0680   -0.7930    0.0000 C   0  0
    6.0680    0.2070    0.0000 C   0  0
    6.9340   -1.2930    0.0000 C   0  0
    5.2020   -1.2930    0.0000 C   0  0
    6.9340   -2.2930    0.0000 C   0  0
    5.2020   -2.2930    0.0000 C   0  0
    6.9340    0.7070    0.0000 C   0  0
    7.8280   -0.7580    0.0000 C   0  0
    4.3080   -0.7580    0.0000 C   0  0
    7.8280   -2.8270    0.0000 C   0  0
    4.3080   -2.8270    0.0000 C   0  0
    8.7340   -1.2720    0.0000 C   0  0
    3.4020   -1.2720    0.0000 C   0  0
    8.7340   -2.3140    0.0000 C   0  0
    3.4020   -2.3140    0.0000 C   0  0
    6.9340    1.7070    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  5 21  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7 12  1  0
  8 10  2  0
  8 13  1  0
  9 11  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 21  1  0
 13 17  2  0
 14 18  2  0
 15 19  2  0
 16 20  2  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01644

> <Synonyms>
3,6-Dihydroxy-Xanthene-9-Propionic Acid

> <Origin>
Drug

> <PreferredName>
3,6-Dihydroxy-Xanthene-9-Propionic Acid

> <Canonical_Smiles>
OC(=O)CCC1c2ccc(O)cc2Oc3cc(O)ccc13

> <MMDid>
36324

> <Molecular_Formula>
C16H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.084125

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    7.3300    1.4810    0.0000 O   0  0
    4.5980   -1.5190    0.0000 O   0  0
    6.3300   -2.5190    0.0000 O   0  0
    8.5900    2.7410    0.0000 O   0  0
    6.8300    3.0190    0.0000 N   0  0
    6.3300    1.4810    0.0000 C   0  0  1  0  0  0
    6.3300    0.4810    0.0000 C   0  0
    5.3790    1.1720    0.0000 C   0  0
    5.4640   -0.0190    0.0000 C   0  0
    6.0210    2.4320    0.0000 C   0  0
    7.1960   -0.0190    0.0000 C   0  0
    5.4640   -1.0190    0.0000 C   0  0
    6.3300   -1.5190    0.0000 C   0  0
    7.1960   -1.0190    0.0000 C   0  0
    7.6390    2.4320    0.0000 C   0  0
    3.7320   -1.0190    0.0000 C   0  0
    2.8660   -1.5190    0.0000 C   0  0
    2.0000   -1.0190    0.0000 C   0  0
    7.1960   -3.0190    0.0000 C   0  0
  1  6  1  0
  1 15  1  0
  2 12  1  0
  2 16  1  0
  3 13  1  0
  3 19  1  0
  4 15  2  0
  5 10  2  0
  5 15  1  0
  6  7  1  0
  6  8  1  1
  6 10  1  6
  7  9  2  0
  7 11  1  0
  9 12  1  0
 11 14  2  0
 12 13  2  0
 13 14  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01647

> <Synonyms>
(R)-Mesopram

> <Origin>
Drug

> <PreferredName>
(R)-Mesopram

> <Canonical_Smiles>
CCCOc1cc(ccc1OC)[C@@]2(C)OC(=O)N=C2

> <MMDid>
36325

> <Molecular_Formula>
C14H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.115759

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    6.0010   -1.0000    0.0000 S   0  0
    4.2690    1.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 O   0  0
    2.5370   -1.0000    0.0000 O   0  0
    2.5370    1.0000    0.0000 O   0  0
    6.0010    2.0000    0.0000 O   0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  2  0  0  0
    3.4030    0.5000    0.0000 C   0  0  1  0  0  0
    6.0010    1.0000    0.0000 C   0  0
    2.5370    2.0000    0.0000 C   0  0
  7  1  1  1
  2  9  1  0
  2 11  1  0
  8  3  1  6
 10  4  1  1
 11  5  1  6
  5 13  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 12  1  6
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01648

> <Synonyms>
O1-Methyl-4-Deoxy-4-Thio-Beta-D-Glucose

> <Origin>
Drug

> <PreferredName>
O1-Methyl-4-Deoxy-4-Thio-Beta-D-Glucose

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O

> <MMDid>
36326

> <Molecular_Formula>
C7H14O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.056196

$$$$

  SciTegic01210910592D

 51 56  0  0  1  0            999 V2000
    9.8780   -0.3330    0.0000 P   0  0
   13.3240    0.0230    0.0000 P   0  0
   11.6010   -0.1550    0.0000 P   0  0
    7.3440   -2.0980    0.0000 O   0  0
   15.8580    1.7880    0.0000 O   0  0
    4.8060   -1.5930    0.0000 O   0  0
    6.0870    0.1650    0.0000 O   0  0
   18.3960    1.2830    0.0000 O   0  0
   17.1150   -0.4750    0.0000 O   0  0
    9.0680   -0.9200    0.0000 O   0  0
   14.1340    0.6100    0.0000 O   0  0
   10.6880    0.2530    0.0000 O   0  0
   12.5140   -0.5630    0.0000 O   0  0
    4.2690   -6.1600    0.0000 O   0  0
   10.4640   -1.1430    0.0000 O   0  0
    9.2920    0.4770    0.0000 O   0  0
   13.9100   -0.7870    0.0000 O   0  0
   12.7380    0.8330    0.0000 O   0  0
   12.0090    0.7580    0.0000 O   0  0
   11.1930   -1.0680    0.0000 O   0  0
    6.0810   -3.3550    0.0000 N   0  3
   17.1210    3.0450    0.0000 N   0  0
    6.0810   -4.9650    0.0000 N   0  0
    4.2690   -3.1600    0.0000 N   0  0
   17.1210    4.6550    0.0000 N   0  0
    3.4030   -4.6600    0.0000 N   0  0
   18.9330    2.8500    0.0000 N   0  0
    2.5370   -3.1600    0.0000 N   0  0
   19.7990    4.3500    0.0000 N   0  0
   18.9330    5.8500    0.0000 N   0  0
    6.3920   -2.4050    0.0000 C   0  0  1  0  0  0
    5.8060   -1.5950    0.0000 C   0  0  1  0  0  0
    6.3950   -0.7870    0.0000 C   0  0  1  0  0  0
    7.3450   -1.0980    0.0000 C   0  0  1  0  0  0
   17.3960    1.2850    0.0000 C   0  0  2  0  0  0
   16.8070    0.4770    0.0000 C   0  0  1  0  0  0
   16.8100    2.0950    0.0000 C   0  0  1  0  0  0
   15.8570    0.7880    0.0000 C   0  0  1  0  0  0
    8.1550   -0.5110    0.0000 C   0  0
    5.1350   -3.6600    0.0000 C   0  0
   15.0470    0.2010    0.0000 C   0  0
    6.6650   -4.1600    0.0000 C   0  0
    5.1350   -4.6600    0.0000 C   0  0
   18.0670    3.3500    0.0000 C   0  0
   16.5370    3.8500    0.0000 C   0  0
    6.3920   -5.9150    0.0000 C   0  0
    4.2690   -5.1600    0.0000 C   0  0
   18.0670    4.3500    0.0000 C   0  0
    3.4030   -3.6600    0.0000 C   0  0
   18.9330    4.8500    0.0000 C   0  0
   19.7990    3.3500    0.0000 C   0  0
  1 10  1  6
  1 12  1  0
  1 15  1  1
  1 16  2  0
  2 11  1  6
  2 13  1  0
  2 17  1  1
  2 18  2  0
  3 12  1  0
  3 13  1  1
  3 19  1  0
  3 20  2  0
  4 31  1  0
  4 34  1  0
  5 37  1  0
  5 38  1  0
 32  6  1  6
 33  7  1  6
 35  8  1  6
 36  9  1  6
 10 39  1  0
 11 41  1  0
 14 47  2  0
 31 21  1  1
 21 40  1  0
 21 42  2  0
 37 22  1  1
 22 44  1  0
 22 45  1  0
 23 42  1  0
 23 43  1  0
 23 46  1  0
 24 40  1  0
 24 49  1  0
 25 45  2  0
 25 48  1  0
 26 47  1  0
 26 49  2  0
 27 44  2  0
 27 51  1  0
 28 49  1  0
 29 50  1  0
 29 51  2  0
 30 50  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 39  1  1
 35 36  1  0
 35 37  1  0
 36 38  1  0
 38 41  1  1
 40 43  2  0
 43 47  1  0
 44 48  1  0
 48 50  2  0
M  CHG  1  21   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01649

> <Synonyms>
7-Methyl-Gpppa

> <Origin>
Drug

> <PreferredName>
7-Methyl-Gpppa

> <Canonical_Smiles>
Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c6NC(=NC(=O)c16)N

> <MMDid>
36327

> <Molecular_Formula>
C21H30N10O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
10

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
787.10088

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    4.2690    1.1550    0.0000 O   0  0
    6.0290   -0.8800    0.0000 O   0  0
    6.9350    0.6760    0.0000 O   0  0
    4.2690   -1.8450    0.0000 O   0  0
    2.5370   -0.8450    0.0000 O   0  0
    2.5370    1.1550    0.0000 O   0  0
    8.4380    0.4940    0.0000 O   0  0
    8.4320   -1.2380    0.0000 O   0  0
    5.1350   -0.3450    0.0000 C   0  0  1  0  0  0
    5.1350    0.6550    0.0000 C   0  0  1  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  1  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  2  0  0  0
    3.4030    0.6550    0.0000 C   0  0  1  0  0  0
    6.0290    1.1900    0.0000 C   0  0
    6.9350   -0.3660    0.0000 C   0  0  2  0  0  0
    7.4320   -1.2340    0.0000 C   0  0
    7.9350   -0.3700    0.0000 C   0  0
    2.5370    2.1550    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  9  2  1  6
  2 15  1  0
  3 14  1  0
  3 15  1  0
 11  4  1  6
 12  5  1  1
 13  6  1  6
  6 18  1  0
  7 17  1  0
  8 17  2  0
  9 10  1  0
  9 11  1  0
 10 14  1  6
 11 12  1  0
 12 13  1  0
 15 16  1  6
 15 17  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01651

> <Synonyms>
Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside

> <Origin>
Drug

> <PreferredName>
Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside

> <Canonical_Smiles>
CO[C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
36328

> <Molecular_Formula>
C10H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.08452

$$$$

  SciTegic01210910592D

 57 60  0  0  1  0            999 V2000
   21.4480    2.5190    0.0000 S   0  0
    5.3550    2.9210    0.0000 P   0  0
    8.4750    1.6810    0.0000 P   0  0
   10.1980    1.8590    0.0000 P   0  0
    5.9400   -0.0840    0.0000 O   0  0
    4.6840    2.1790    0.0000 O   0  0
    3.4020    0.4210    0.0000 O   0  0
    7.6650    1.0940    0.0000 O   0  0
    6.0250    3.6630    0.0000 O   0  0
    4.6130    3.5910    0.0000 O   0  0
    9.2850    2.2670    0.0000 O   0  0
   11.1110    1.4510    0.0000 O   0  0
    6.0970    2.2500    0.0000 O   0  0
    9.0620    0.8710    0.0000 O   0  0
   13.8490    0.2260    0.0000 O   0  0
    7.8890    2.4910    0.0000 O   0  0
   10.6060    2.7720    0.0000 O   0  0
    9.7900    0.9460    0.0000 O   0  0
   14.4540    2.8010    0.0000 O   0  0
   17.9000    3.1580    0.0000 O   0  0
   22.4640    1.1160    0.0000 O   0  0
   25.6010    4.4560    0.0000 O   0  0
    4.6780   -1.3420    0.0000 N   0  0
    4.6780   -2.9510    0.0000 N   0  0
    2.8660   -1.1460    0.0000 N   0  0
    2.0000   -2.6460    0.0000 N   0  0
    2.8660   -4.1460    0.0000 N   0  0
   15.4700    1.3980    0.0000 N   0  0
   18.9150    1.7550    0.0000 N   0  0
    4.9920    1.2270    0.0000 C   0  0  1  0  0  0
    4.4020    0.4190    0.0000 C   0  0  2  0  0  0
    5.9420    0.9160    0.0000 C   0  0  1  0  0  0
    4.9890   -0.3910    0.0000 C   0  0  1  0  0  0
    6.7520    1.5030    0.0000 C   0  0
    3.7320   -1.6460    0.0000 C   0  0
    5.2620   -2.1460    0.0000 C   0  0
    3.7320   -2.6460    0.0000 C   0  0
   12.8340    1.6290    0.0000 C   0  0
   13.7470    1.2200    0.0000 C   0  0  2  0  0  0
   11.9210    2.0370    0.0000 C   0  0
    2.8660   -3.1460    0.0000 C   0  0
   13.2420    2.5420    0.0000 C   0  0
   12.4250    0.7160    0.0000 C   0  0
    2.0000   -1.6460    0.0000 C   0  0
   14.5570    1.8070    0.0000 C   0  0
   16.2790    1.9850    0.0000 C   0  0
   17.1920    1.5760    0.0000 C   0  0
   18.0020    2.1630    0.0000 C   0  0
   19.7250    2.3410    0.0000 C   0  0
   20.6380    1.9330    0.0000 C   0  0
   22.3610    2.1110    0.0000 C   0  0
   23.1710    2.6970    0.0000 C   0  0
   23.0680    3.6920    0.0000 C   0  0
   24.0840    2.2890    0.0000 C   0  0
   23.8780    4.2780    0.0000 C   0  0
   24.8940    2.8750    0.0000 C   0  0
   24.7910    3.8700    0.0000 C   0  0
  1 50  1  0
  1 51  1  0
  2  6  1  0
  2  9  1  0
  2 10  1  0
  2 13  2  0
  3  8  1  0
  3 11  1  0
  3 14  1  0
  3 16  2  0
  4 11  1  0
  4 12  1  0
  4 17  1  0
  4 18  2  0
  5 32  1  0
  5 33  1  0
 30  6  1  6
 31  7  1  6
  8 34  1  0
 12 40  1  0
 39 15  1  6
 19 45  2  0
 20 48  2  0
 21 51  2  0
 22 57  1  0
 33 23  1  1
 23 35  1  0
 23 36  1  0
 24 36  2  0
 24 37  1  0
 25 35  2  0
 25 44  1  0
 26 41  1  0
 26 44  2  0
 27 41  1  0
 28 45  1  0
 28 46  1  0
 29 48  1  0
 29 49  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  1
 35 37  1  0
 37 41  2  0
 38 39  1  0
 38 40  1  0
 38 42  1  0
 38 43  1  0
 39 45  1  0
 46 47  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 53 55  1  0
 54 56  2  0
 55 57  2  0
 56 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01652

> <Synonyms>
4-Hydroxybenzoyl Coenzyme A

> <Origin>
Drug

> <PreferredName>
4-Hydroxybenzoyl Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4

> <MMDid>
36329

> <Molecular_Formula>
C28H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
887.136345

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    1.4560    1.2920    0.0000 C   0  0
    2.1230    0.8070    0.0000 C   0  0
    2.8770    1.1420    0.0000 O   0  0
    2.0370   -0.0140    0.0000 C   0  0
    2.7040   -0.4990    0.0000 N   0  0
    1.2830   -0.3490    0.0000 C   0  0
    0.5690    0.0630    0.0000 N   0  0
   -0.0440   -0.4890    0.0000 C   0  0
   -0.8510   -0.3170    0.0000 C   0  0
   -1.1060    0.4670    0.0000 C   0  0
   -0.6210    1.1350    0.0000 C   0  0
   -1.1060    1.8020    0.0000 N   0  0
   -1.8910    1.5470    0.0000 C   0  0
   -2.6050    1.9600    0.0000 C   0  0
   -3.3200    1.5470    0.0000 C   0  0
   -3.3200    0.7220    0.0000 C   0  0
   -2.6050    0.3100    0.0000 C   0  0
   -1.8910    0.7220    0.0000 C   0  0
    0.2910   -1.2430    0.0000 C   0  0
   -0.1210   -1.9570    0.0000 O   0  0
    1.1120   -1.1560    0.0000 N   0  0
    1.6640   -1.7700    0.0000 C   0  0
    1.4090   -2.5540    0.0000 C   0  0
    1.9610   -3.1670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01653

> <Synonyms>
(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One

> <Origin>
Drug

> <PreferredName>
(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One

> <Canonical_Smiles>
CC(O)C(N)C1=N\C(=C/c2c[nH]c3ccccc23)\C(=O)N1CCO

> <MMDid>
36330

> <Molecular_Formula>
C17H20N4O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.153541

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    9.4650    0.2500    0.0000 P   0  0
    6.0010    1.2500    0.0000 O   0  0
    5.1350   -1.2500    0.0000 O   0  0
    6.8670   -1.2500    0.0000 O   0  0
    8.5990   -0.2500    0.0000 O   0  0
    4.2690    1.2500    0.0000 O   0  0
    2.5370    0.2500    0.0000 O   0  0
    3.4030   -1.2500    0.0000 O   0  0
    9.9650   -0.6160    0.0000 O   0  0
   10.3310    0.7500    0.0000 O   0  0
    8.9650    1.1160    0.0000 O   0  0
    6.0010    0.2500    0.0000 C   0  0  1  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  1  0  0  0
    6.8670   -0.2500    0.0000 C   0  0  2  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0
    7.7330    0.2500    0.0000 C   0  0
    3.4030   -0.2500    0.0000 C   0  0
  1  5  1  0
  1  9  1  0
  1 10  1  0
  1 11  2  0
 12  2  1  6
 13  3  1  6
 14  4  1  6
  5 16  1  0
 15  6  1  1
  7 17  1  0
  8 17  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01655

> <Synonyms>
L-Guluronic Acid 6-Phosphate

> <Origin>
Drug

> <PreferredName>
L-Guluronic Acid 6-Phosphate

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O

> <MMDid>
36331

> <Molecular_Formula>
C6H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.024637

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
   -2.1630    0.2540    0.0000 N   0  0
   -2.5760   -0.4600    0.0000 C   0  0
   -2.1630   -1.1750    0.0000 C   0  0
   -1.3380   -1.1750    0.0000 C   0  0
   -0.9260   -0.4600    0.0000 C   0  0
   -0.1010   -0.4600    0.0000 C   0  0
    0.3120    0.2540    0.0000 N   0  0
    1.1370    0.2540    0.0000 C   0  0
    1.8510   -0.1580    0.0000 C   0  0
    1.8510    0.6670    0.0000 C   0  0
    2.2640    1.3810    0.0000 C   0  0
    3.0890    1.3810    0.0000 C   0  0
    3.5010    2.0960    0.0000 C   0  0
    3.0890    2.8100    0.0000 C   0  0
    2.2640    2.8100    0.0000 C   0  0
    1.8510    2.0960    0.0000 C   0  0
    0.3120   -1.1750    0.0000 C   0  0
   -0.1010   -1.8890    0.0000 C   0  0
   -0.9260   -1.8890    0.0000 C   0  0
   -1.3380   -2.6040    0.0000 O   0  0
    1.1370   -1.1750    0.0000 O   0  0
   -3.4010   -0.4600    0.0000 C   0  0
   -3.8130   -1.1750    0.0000 O   0  0
   -3.8130    0.2540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  6  7  2  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 19 20  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01657

> <Synonyms>
2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid

> <Canonical_Smiles>
NC(CC1C\C(=N\C2CC2c3ccccc3)\C(=CC1=O)O)C(=O)O

> <MMDid>
36332

> <Molecular_Formula>
C18H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.142308

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    1.2830   -4.3600    0.0000 C   0  0
    0.7310   -3.7460    0.0000 C   0  0
    0.9860   -2.9620    0.0000 C   0  0
    0.4340   -2.3490    0.0000 C   0  0
   -0.3740   -2.5200    0.0000 C   0  0
   -0.9260   -1.9070    0.0000 C   0  0
   -0.6710   -1.1220    0.0000 N   0  3
    0.1140   -0.8680    0.0000 C   0  0
    0.1140   -0.0420    0.0000 S   0  0
   -0.6710    0.2120    0.0000 C   0  0
   -0.9260    0.9970    0.0000 C   0  0
   -0.3740    1.6100    0.0000 C   0  0
   -0.6280    2.3950    0.0000 O   0  0
   -0.0760    3.0080    0.0000 P   0  0
   -0.6900    3.5600    0.0000 O   0  0
    0.5370    2.4560    0.0000 O   0  0
    0.4760    3.6210    0.0000 O   0  0
    1.2830    3.4490    0.0000 P   0  0
    1.4540    4.2560    0.0000 O   0  0
    1.1110    2.6420    0.0000 O   0  0
    2.0900    3.2780    0.0000 O   0  5
   -1.1560   -0.4550    0.0000 C   0  0
   -1.9800   -0.4550    0.0000 C   0  0
   -0.6280   -3.3050    0.0000 C   0  0
   -1.4350   -3.4760    0.0000 N   0  0
   -0.0760   -3.9180    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 26  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 24  2  0
  6  7  1  0
  7  8  2  0
  7 22  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 22  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
M  CHG  2   7   1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01658

> <Synonyms>
1'-Deazo-Thiamin Diphosphate

> <Origin>
Drug

> <PreferredName>
1'-Deazo-Thiamin Diphosphate

> <Canonical_Smiles>
Cc1ccc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)[O-])c2C)c(N)n1

> <MMDid>
36333

> <Molecular_Formula>
C13H19N3O7P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.041897

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.2150    0.9080    0.0000 N   0  0
    2.2150    0.0820    0.0000 C   0  0
    1.5000   -0.3300    0.0000 C   0  0
    0.7860    0.0820    0.0000 C   0  0
    0.7860    0.9080    0.0000 C   0  0
    0.0710    1.3200    0.0000 C   0  0
   -0.6430    0.9080    0.0000 C   0  0
   -1.3580    1.3200    0.0000 C   0  0
   -2.0720    0.9080    0.0000 C   0  0
   -2.0720    0.0820    0.0000 C   0  0
   -2.7860   -0.3300    0.0000 C   0  0
   -2.7860   -1.1550    0.0000 C   0  0
   -2.0720   -1.5680    0.0000 C   0  0
   -1.3580   -1.1550    0.0000 N   0  0
   -1.3580   -0.3300    0.0000 C   0  0
   -0.6430    0.0820    0.0000 C   0  0
    0.0710   -0.3300    0.0000 N   0  0
    2.9290   -0.3300    0.0000 C   0  0
    2.9290   -1.1550    0.0000 O   0  0
    3.6440    0.0820    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 17  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01659

> <Synonyms>
3-(1,10-Phenanthrol-2-Yl)-L-Alanine

> <Origin>
Drug

> <PreferredName>
3-(1,10-Phenanthrol-2-Yl)-L-Alanine

> <Canonical_Smiles>
NC(Cc1ccc2ccc3cccnc3c2n1)C(=O)O

> <MMDid>
36334

> <Molecular_Formula>
C15H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.100777

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 O   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 O   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 O   0  0
    2.4080    2.4280    0.0000 P   0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 O   0  0
    2.9600    1.8140    0.0000 S   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01660

> <Synonyms>
Adenosine-5'-Diphosphate Monothiophosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Diphosphate Monothiophosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=S)(O)O)C(O)C3O

> <MMDid>
36335

> <Molecular_Formula>
C10H16N5O12P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.972907

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   13.1450    3.8540    0.0000 P   0  0
    2.9140   -4.1070    0.0000 P   0  0
   14.8680    4.0320    0.0000 P   0  0
   16.5910    4.2100    0.0000 P   0  0
   10.6110    2.0900    0.0000 O   0  0
    5.7000   -1.9670    0.0000 O   0  0
    8.0730    2.5940    0.0000 O   0  0
    9.3550    4.3520    0.0000 O   0  0
    4.6830    0.4120    0.0000 O   0  0
    3.2270   -1.2050    0.0000 O   0  0
   12.3350    3.2680    0.0000 O   0  0
    3.3200   -3.1930    0.0000 O   0  0
   13.9550    4.4410    0.0000 O   0  0
   13.7320    3.0440    0.0000 O   0  0
   12.5590    4.6640    0.0000 O   0  5
    2.5070   -5.0200    0.0000 O   0  0
    2.0000   -3.7000    0.0000 O   0  5
    3.8270   -4.5140    0.0000 O   0  5
   15.7810    3.6240    0.0000 O   0  0
   15.2770    4.9450    0.0000 O   0  0
   14.4600    3.1200    0.0000 O   0  5
   17.4010    4.7970    0.0000 O   0  0
   17.1780    3.4000    0.0000 O   0  5
   16.0050    5.0200    0.0000 O   0  5
    9.3480    0.8320    0.0000 N   0  0
    6.6700   -0.4730    0.0000 N   0  0
    7.5360    1.0270    0.0000 N   0  0
    9.3480   -0.7780    0.0000 N   0  0
    7.5360   -1.9730    0.0000 N   0  0
    9.6590    1.7820    0.0000 C   0  0
    9.0730    2.5920    0.0000 C   0  0  1  0  0  0
    9.6620    3.4000    0.0000 C   0  0
   10.6120    3.0900    0.0000 C   0  0  1  0  0  0
    5.8040   -0.9730    0.0000 C   0  0  1  0  0  0
    4.8910   -0.5660    0.0000 C   0  0  1  0  0  0
    4.2220   -1.3090    0.0000 C   0  0  1  0  0  0
    4.7220   -2.1750    0.0000 C   0  0  1  0  0  0
   11.4220    3.6760    0.0000 C   0  0
    8.4020    0.5270    0.0000 C   0  0
    4.3150   -3.0890    0.0000 C   0  0
    8.4020   -0.4730    0.0000 C   0  0
    7.5360   -0.9730    0.0000 C   0  0
    9.9320    0.0270    0.0000 C   0  0
    6.6700    0.5270    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  1 14  2  0
  1 15  1  0
  2 12  1  0
  2 16  2  0
  2 17  1  0
  2 18  1  0
  3 13  1  0
  3 19  1  0
  3 20  2  0
  3 21  1  0
  4 19  1  0
  4 22  2  0
  4 23  1  0
  4 24  1  0
  5 30  1  0
  5 33  1  0
  6 34  1  0
  6 37  1  0
 31  7  1  6
  8 32  1  0
 35  9  1  1
 36 10  1  1
 11 38  1  0
 12 40  1  0
 25 30  1  0
 25 39  1  0
 25 43  1  0
 34 26  1  6
 26 42  1  0
 26 44  1  0
 27 39  1  0
 27 44  2  0
 28 41  1  0
 28 43  2  0
 29 42  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 38  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 40  1  6
 39 41  2  0
 41 42  1  0
M  CHG  6  15  -1  17  -1  18  -1  21  -1  23  -1  24  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01661

> <Synonyms>
Phosphoribosyl Atp

> <Origin>
Drug

> <PreferredName>
Phosphoribosyl Atp

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])N2C=Nc3c(ncn3C4O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)[C@H]4O)C2=N

> <MMDid>
36336

> <Molecular_Formula>
C15H19N5O20P4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
712.954099

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    2.5370   -0.8100    0.0000 O   0  0
    6.0010    2.1900    0.0000 O   0  0
    4.2690    2.1900    0.0000 O   0  0
    5.1350    0.6900    0.0000 C   0  0
    4.2690    0.1900    0.0000 C   0  0
    4.2690   -0.8100    0.0000 C   0  0
    6.0010    0.1900    0.0000 C   0  0
    3.4030   -1.3100    0.0000 C   0  0
    5.1350    1.6900    0.0000 C   0  0
    5.1350   -1.3100    0.0000 C   0  0
    3.4030   -2.3100    0.0000 C   0  0
    5.1350   -2.3100    0.0000 C   0  0
    4.2690   -2.8100    0.0000 C   0  0
  1  8  1  0
  2  9  1  0
  3  9  2  0
  4  5  1  0
  4  7  1  0
  4  9  1  0
  5  6  1  0
  6  8  2  0
  6 10  1  0
  8 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01662

> <Synonyms>
Trans-O-Hydroxy-Alpha-Methyl Cinnamate

> <Origin>
Drug

> <PreferredName>
Trans-O-Hydroxy-Alpha-Methyl Cinnamate

> <Canonical_Smiles>
CC(Cc1ccccc1O)C(=O)O

> <MMDid>
36337

> <Molecular_Formula>
C10H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.078645

$$$$

  SciTegic01210910592D

 59 70  0  0  0  0            999 V2000
    5.5550    0.4540    0.0000 C   0  0
    4.7950    0.1500    0.0000 C   0  0
    4.0600    0.5670    0.0000 C   0  0
    3.3430    0.1370    0.0000 C   0  0
    2.5570    0.4130    0.0000 C   0  0
    2.2710    1.1940    0.0000 C   0  0
    1.4310    1.3160    0.0000 C   0  0
    1.0640    2.0400    0.0000 C   0  0
    0.3630    2.4450    0.0000 C   0  0
   -0.3680    2.0690    0.0000 C   0  0
   -1.0260    2.5600    0.0000 C   0  0
   -1.7730    2.2150    0.0000 C   0  0
   -2.4420    2.6980    0.0000 C   0  0
   -3.1890    2.3500    0.0000 C   0  0
   -3.8500    2.8450    0.0000 C   0  0
   -4.5830    2.4580    0.0000 C   0  0
   -4.7010    1.6370    0.0000 O   0  0
   -5.1930    3.0280    0.0000 N   0  0
   -6.0230    2.8780    0.0000 C   0  0
   -6.8410    3.3060    0.0000 C   0  0
   -7.5620    2.9560    0.0000 C   0  0
   -7.6430    2.1300    0.0000 C   0  0
   -7.5880    1.4550    0.0000 C   0  0
   -6.9690    2.0120    0.0000 C   0  0
   -6.6120    2.8250    0.0000 C   0  0
   -6.2860    1.4440    0.0000 C   0  0
   -6.0200    2.0860    0.0000 C   0  0
   -6.8710    1.6050    0.0000 C   0  0
    0.9180    0.7210    0.0000 C   0  0
    1.2110   -0.0090    0.0000 C   0  0
    2.0580   -0.2100    0.0000 N   0  0
    2.5050   -1.0090    0.0000 Ru  0  2
    1.7420   -1.5230    0.0000 N   0  0
    0.9710   -1.1740    0.0000 C   0  0
    0.2400   -1.5260    0.0000 C   0  0
    0.3070   -2.4600    0.0000 C   0  0
    1.0690   -2.8370    0.0000 C   0  0
    1.7980   -2.3240    0.0000 C   0  0
    2.7230   -2.3540    0.0000 C   0  0
    3.0320   -2.9930    0.0000 C   0  0
    3.9300   -3.1330    0.0000 C   0  0
    4.3770   -2.3950    0.0000 C   0  0
    4.0400   -1.6980    0.0000 C   0  0
    3.1350   -1.5900    0.0000 N   0  0
    1.7260   -1.0480    0.0000 N   0  0
    1.0310   -0.6140    0.0000 C   0  0
    0.3270   -0.9370    0.0000 C   0  0
    0.3510   -1.9260    0.0000 C   0  0
    0.9620   -2.2880    0.0000 C   0  0
    1.5600   -1.9620    0.0000 C   0  0
    2.2080   -2.4160    0.0000 C   0  0
    2.4120   -3.2620    0.0000 C   0  0
    3.2220   -3.4680    0.0000 C   0  0
    3.7270   -2.6940    0.0000 C   0  0
    3.5000   -1.9880    0.0000 C   0  0
    2.7490   -1.8010    0.0000 N   0  0
    3.3430   -0.6630    0.0000 N   0  0
    4.1150   -1.0440    0.0000 C   0  0
    4.8120   -0.6470    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 59  1  0
  3  4  1  0
  4  5  2  0
  4 57  1  0
  5  6  1  0
  5 31  1  0
  6  7  2  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 44  1  0
 32 45  1  0
 32 56  1  0
 32 57  1  0
 33 34  1  0
 33 38  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 44  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 56  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 57 58  1  0
 58 59  2  0
M  CHG  1  32   2
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01663
DB03875

> <Synonyms>
Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)
Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)

> <Origin>
Drug
Drug

> <PreferredName>
Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)

> <Canonical_Smiles>
CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(CC4C6)C5)C=CN3[Ru+2]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1

> <MMDid>
36338

> <Molecular_Formula>
C50H57N7ORu

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
1

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
867.371154

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    2.0000   -1.8450    0.0000 O   0  0
    3.6710    2.5510    0.0000 O   0  0
    4.5690   -2.1540    0.0000 O   0  0
    5.0720    1.5330    0.0000 O   0  0
    2.4960    0.9330    0.0000 N   0  0
    2.8090   -2.4330    0.0000 N   0  0
    3.8970   -0.0850    0.0000 C   0  0
    3.4900    0.8290    0.0000 C   0  0  1  0  0  0
    3.3090   -0.8940    0.0000 C   0  0
    3.6180   -1.8450    0.0000 C   0  0
    2.3090   -0.8940    0.0000 C   0  0
    4.0780    1.6380    0.0000 C   0  0
  1  6  1  0
  1 11  1  0
  2 12  1  0
  3 10  2  0
  4 12  2  0
  8  5  1  6
  6 10  1  0
  7  8  1  0
  7  9  1  0
  8 12  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01664

> <Synonyms>
(S)-Des-Me-Ampa

> <Origin>
Drug

> <PreferredName>
(S)-Des-Me-Ampa

> <Canonical_Smiles>
N[C@@H](CC1=CONC1=O)C(=O)O

> <MMDid>
36339

> <Molecular_Formula>
C6H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.048408

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    4.6780    0.8050    0.0000 N   0  0
    4.6780   -0.8050    0.0000 N   0  0
    6.2620    0.0000    0.0000 N   0  0
    5.2620    0.0000    0.0000 C   0  0
    3.7320    0.5000    0.0000 C   0  0
    3.7320   -0.5000    0.0000 C   0  0
    2.8660    1.0000    0.0000 C   0  0
    2.8660   -1.0000    0.0000 C   0  0
    2.0000    0.5000    0.0000 C   0  0
    2.0000   -0.5000    0.0000 C   0  0
  1  4  1  0
  1  5  2  0
  2  4  1  0
  2  6  2  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01665

> <Synonyms>
ZK-800270

> <Origin>
Drug

> <PreferredName>
ZK-800270

> <Canonical_Smiles>
NC1N=C2C=CC=CC2=N1

> <MMDid>
36340

> <Molecular_Formula>
C7H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.063997

$$$$

  SciTegic01210910592D

 36 36  0  0  0  0            999 V2000
   -0.3020   -2.7770    0.0000 O   0  0
   -0.7140   -2.0620    0.0000 S   0  0
   -1.1270   -1.3480    0.0000 O   0  0
   -1.4290   -2.4750    0.0000 O   0  0
    0.0000   -1.6500    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    1.4290   -0.8250    0.0000 O   0  0
    1.4290   -1.6500    0.0000 S   0  0
    2.2540   -1.6500    0.0000 O   0  0
    0.6040   -1.6500    0.0000 O   0  0
    1.4290   -2.4750    0.0000 O   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 O   0  0
    2.1430    0.4120    0.0000 S   0  0
    2.5560    1.1270    0.0000 O   0  0
    1.7310   -0.3020    0.0000 O   0  0
    2.8580    0.0000    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 O   0  0
    0.7140    2.0620    0.0000 S   0  0
    0.3020    2.7770    0.0000 O   0  0
    1.1270    1.3480    0.0000 O   0  0
    1.4290    2.4750    0.0000 O   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 O   0  0
   -1.4290    1.6500    0.0000 S   0  0
   -2.2540    1.6500    0.0000 O   0  0
   -0.6040    1.6500    0.0000 O   0  0
   -1.4290    2.4750    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 O   0  0
   -2.1430   -0.4120    0.0000 S   0  0
   -2.5560   -1.1270    0.0000 O   0  0
   -1.7310    0.3020    0.0000 O   0  0
   -2.8580    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 31  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 19 20  1  0
 19 25  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01666

> <Synonyms>
D-Myo-Inositol-Hexasulphate

> <Origin>
Drug

> <PreferredName>
D-Myo-Inositol-Hexasulphate

> <Canonical_Smiles>
OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O

> <MMDid>
36341

> <Molecular_Formula>
C6H12O24S6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.804286

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.7520   -0.9000    0.0000 N   0  0
    1.0380   -0.4880    0.0000 C   0  0
    1.0380    0.3380    0.0000 N   0  0
    0.3230    0.7500    0.0000 C   0  0
    0.3230    1.5750    0.0000 O   0  0
   -0.3910    0.3380    0.0000 C   0  0
   -1.1760    0.5920    0.0000 N   0  0
   -1.6610   -0.0750    0.0000 N   0  0
   -1.1760   -0.7420    0.0000 N   0  0
   -0.3910   -0.4880    0.0000 C   0  0
    0.3230   -0.9000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01667

> <Synonyms>
8-Azaguanine

> <Origin>
Drug

> <PreferredName>
8-Azaguanine

> <Canonical_Smiles>
Nc1nc(O)c2nn[nH]c2n1

> <MMDid>
36342

> <Molecular_Formula>
C4H4N6O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.044659

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    1.0690    1.7620    0.0000 C   0  0
    0.3540    1.3500    0.0000 C   0  0
   -0.3600    1.7620    0.0000 O   0  0
   -1.0750    1.3500    0.0000 C   0  0
   -1.8590    1.6050    0.0000 C   0  0
   -2.3440    0.9380    0.0000 C   0  0
   -3.1690    0.9380    0.0000 O   0  0
   -1.8590    0.2700    0.0000 O   0  0
   -1.0750    0.5250    0.0000 C   0  0
   -0.3600    0.1120    0.0000 C   0  0
    0.3540    0.5250    0.0000 C   0  0
    1.0690    0.1120    0.0000 C   0  0
    1.7830    0.5250    0.0000 O   0  0
    1.0690   -0.7120    0.0000 C   0  0
    1.7830   -1.1250    0.0000 C   0  0
    2.4980   -0.7120    0.0000 O   0  0
    1.7830   -1.9500    0.0000 C   0  0
    1.0690   -2.3620    0.0000 C   0  0
    0.3540   -1.9500    0.0000 C   0  0
    0.3540   -1.1250    0.0000 C   0  0
   -0.3600   -0.7120    0.0000 C   0  0
   -1.0750   -1.1250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 21  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01668

> <Synonyms>
Nanaomycin D

> <Origin>
Drug

> <PreferredName>
Nanaomycin D

> <Canonical_Smiles>
CC1OC2CC(=O)OC2C3=C1C(=O)c4c(O)cccc4C3=O

> <MMDid>
36343

> <Molecular_Formula>
C16H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.06339

$$$$

  SciTegic01210910592D

 38 40  0  0  1  0            999 V2000
   -1.5110    3.8770    0.0000 C   0  0
   -1.5980    3.0700    0.0000 C   0  0
   -2.4130    2.9580    0.0000 C   0  0
   -1.1000    2.4060    0.0000 C   0  0
   -1.7150    1.8450    0.0000 O   0  0
   -2.1620    1.1410    0.0000 C   0  0
   -2.8680    1.5770    0.0000 O   0  0
   -2.4100    0.3240    0.0000 C   0  0
   -3.2180    0.5570    0.0000 C   0  0
   -3.6940   -0.1000    0.0000 C   0  0
   -3.2050   -0.7520    0.0000 C   0  0
   -2.4100   -0.5150    0.0000 N   0  0
   -2.1590   -1.3450    0.0000 C   0  0
   -2.8950   -1.7180    0.0000 O   0  0
   -1.7240   -2.0480    0.0000 C   0  0
   -2.0670   -2.7990    0.0000 C   0  0
   -1.3880   -3.3680    0.0000 O   0  0
   -0.5700   -2.9320    0.0000 C   0  0
    0.2610   -3.1100    0.0000 C   0  0
    1.1220   -3.0860    0.0000 C   0  0
    1.4170   -3.8550    0.0000 O   0  0
    1.9300   -2.8130    0.0000 C   0  0
    2.6380   -2.3430    0.0000 C   0  0
    3.2700   -2.8890    0.0000 O   0  0
    3.1750   -1.6850    0.0000 C   0  0
    3.5180   -0.9230    0.0000 C   0  0
    4.3310   -1.1230    0.0000 C   0  0
    3.6280   -0.1050    0.0000 C   0  0
    3.5200    0.7020    0.0000 C   0  0
    3.2040    1.4470    0.0000 C   0  0
    2.7010    2.0820    0.0000 N   0  0
    2.0470    2.5630    0.0000 C   0  0
    2.4350    3.3060    0.0000 O   0  0
    1.2810    2.8510    0.0000 C   0  0
    0.4710    2.9200    0.0000 C   0  0
   -0.3500    2.7780    0.0000 C   0  0
   -0.3850    3.6020    0.0000 C   0  0
   -1.1070   -2.4960    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 36  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 38  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01669

> <Synonyms>
Virginiamycin M1

> <Origin>
Drug

> <PreferredName>
Virginiamycin M1

> <Canonical_Smiles>
CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)CC(O)\C=C(\C)/C=C\CNC(=O)\C=C/C1C)n3

> <MMDid>
36344

> <Molecular_Formula>
C28H35N3O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.247502

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    1.9330   -0.1640    0.0000 C   0  0
    1.1760   -0.4920    0.0000 C   0  0
    0.5140    0.0000    0.0000 C   0  0
   -0.2430   -0.3280    0.0000 O   0  0
   -0.9060    0.1640    0.0000 C   0  0
   -0.8110    0.9840    0.0000 C   0  0
   -1.6630   -0.1640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01670

> <Synonyms>
Propyl Acetate

> <Origin>
Drug

> <PreferredName>
Propyl Acetate

> <Canonical_Smiles>
CCCOC(=O)C

> <MMDid>
36345

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    1.5330    1.4160    0.0000 C   0  0
    2.2000    0.9310    0.0000 C   0  0
    2.9540    1.2670    0.0000 O   0  0
    2.1140    0.1110    0.0000 C   0  0
    2.7810   -0.3740    0.0000 N   0  0
    1.3600   -0.2250    0.0000 C   0  0
    0.6460    0.1880    0.0000 N   0  0
    0.0330   -0.3640    0.0000 C   0  0
   -0.7740   -0.1930    0.0000 C   0  0
   -1.0290    0.5920    0.0000 C   0  0
   -0.5440    1.2590    0.0000 C   0  0
   -1.0290    1.9270    0.0000 N   0  0
   -1.8140    1.6720    0.0000 C   0  0
   -2.5280    2.0840    0.0000 C   0  0
   -3.2430    1.6720    0.0000 C   0  0
   -3.2430    0.8470    0.0000 C   0  0
   -2.5280    0.4340    0.0000 C   0  0
   -2.5280   -0.3910    0.0000 F   0  0
   -1.8140    0.8470    0.0000 C   0  0
    0.3680   -1.1180    0.0000 C   0  0
   -0.0440   -1.8320    0.0000 O   0  0
    1.1890   -1.0320    0.0000 N   0  0
    1.7410   -1.6450    0.0000 C   0  0
    1.4860   -2.4290    0.0000 C   0  0
    0.6790   -2.6010    0.0000 O   0  0
    2.0380   -3.0420    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  8 20  2  0
  9 10  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01674

> <Synonyms>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid

> <Origin>
Drug

> <PreferredName>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid

> <Canonical_Smiles>
CC(O)C(N)c1nc(Cc2c[nH]c3cccc(F)c23)c(O)n1CC(=O)O

> <MMDid>
36346

> <Molecular_Formula>
C17H19FN4O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1390342

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
   -0.6980    3.3110    0.0000 C   0  0
   -0.2850    2.5970    0.0000 C   0  0
    0.4290    3.0090    0.0000 O   0  0
   -0.2850    1.7720    0.0000 N   0  0
   -1.0000    1.3590    0.0000 C   0  0
   -1.7140    1.7720    0.0000 C   0  0
   -1.7140    2.5970    0.0000 C   0  0
   -1.0000    3.0090    0.0000 C   0  0
   -1.0000    3.8340    0.0000 C   0  0
   -1.7140    4.2470    0.0000 C   0  0
   -1.7140    5.0720    0.0000 O   0  0
   -1.0000    5.4840    0.0000 P   0  0
   -1.4120    6.1990    0.0000 O   0  0
   -0.5870    4.7700    0.0000 O   0  0
   -0.2850    5.8970    0.0000 O   0  0
   -2.4280    3.8340    0.0000 C   0  0
   -3.1430    4.2470    0.0000 C   0  0
   -3.1430    5.0720    0.0000 O   0  0
   -2.4280    3.0090    0.0000 C   0  0
   -1.0000    0.5340    0.0000 C   0  0
   -1.7140    0.1220    0.0000 O   0  0
   -0.2850    0.1220    0.0000 N   0  0
   -0.2850   -0.7030    0.0000 C   0  0
   -1.0280   -1.0610    0.0000 C   0  0
   -1.2120   -1.8650    0.0000 C   0  0
   -0.6980   -2.5100    0.0000 C   0  0
    0.1270   -2.5100    0.0000 C   0  0
    0.6420   -1.8650    0.0000 N   0  0
    1.4460   -2.0490    0.0000 C   0  0
    1.6890   -2.8370    0.0000 C   0  0
    1.1280   -3.4420    0.0000 C   0  0
    1.3710   -4.2300    0.0000 C   0  0
    2.1760   -4.4140    0.0000 C   0  0
    2.7370   -3.8090    0.0000 C   0  0
    2.4940   -3.0210    0.0000 C   0  0
    2.4190   -5.2020    0.0000 C   0  0
    1.8580   -5.8070    0.0000 C   0  0
    2.1010   -6.5960    0.0000 C   0  0
    2.9050   -6.7790    0.0000 C   0  0
    3.4660   -6.1740    0.0000 C   0  0
    3.2230   -5.3860    0.0000 C   0  0
    0.4580   -1.0610    0.0000 C   0  0
    1.1030   -0.5470    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  7 19  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 16 17  1  0
 16 19  1  0
 17 18  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 42  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 42  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 36 41  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01678

> <Synonyms>
RU84687

> <Origin>
Drug

> <PreferredName>
RU84687

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
36347

> <Molecular_Formula>
C31H34N3O8P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.208354

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    2.5860    0.2630    0.0000 C   0  0
    2.0100   -0.3270    0.0000 C   0  0
    1.2100   -0.1240    0.0000 C   0  0
    0.6340   -0.7140    0.0000 O   0  0
   -0.1660   -0.5110    0.0000 P   0  0
   -0.3690   -1.3100    0.0000 O   0  0
    0.0380    0.2890    0.0000 O   0  0
   -0.9650   -0.3070    0.0000 O   0  0
   -1.1880    0.4870    0.0000 P   0  0
   -1.9830    0.2630    0.0000 O   0  0
   -0.3940    0.7100    0.0000 O   0  0
   -1.4120    1.2810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01679

> <Synonyms>
Propyl Trihydrogen Diphosphate

> <Origin>
Drug

> <PreferredName>
Propyl Trihydrogen Diphosphate

> <Canonical_Smiles>
CCCOP(=O)(O)OP(=O)(O)O

> <MMDid>
36348

> <Molecular_Formula>
C3H10O7P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.990179

$$$$

  SciTegic01210910592D

 24 24  0  0  0  0            999 V2000
    0.7140   -2.0620    0.0000 O   0  0
    0.0000   -1.6500    0.0000 C   0  0
   -0.7140   -2.0620    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    1.4290   -0.8250    0.0000 C   0  0
    2.1430   -0.4120    0.0000 O   0  0
    1.4290   -1.6500    0.0000 O   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 C   0  0
    1.4290    1.6500    0.0000 O   0  0
    2.1430    0.4120    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 C   0  0
   -0.7140    2.0620    0.0000 O   0  0
    0.7140    2.0620    0.0000 O   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 C   0  0
   -2.1430    0.4120    0.0000 O   0  0
   -1.4290    1.6500    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 C   0  0
   -1.4290   -1.6500    0.0000 O   0  0
   -2.1430   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 21  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01681

> <Synonyms>
Benzene Hexacarboxylic Acid

> <Origin>
Drug

> <PreferredName>
Benzene Hexacarboxylic Acid

> <Canonical_Smiles>
OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O

> <MMDid>
36349

> <Molecular_Formula>
C12H6O12

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.98593

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    1.2570   -4.3020    0.0000 C   0  0
    0.7050   -3.6880    0.0000 C   0  0
    0.9600   -2.9040    0.0000 N   0  0
    0.4080   -2.2910    0.0000 C   0  0
    0.6630   -1.5060    0.0000 C   0  0
   -0.3990   -2.4620    0.0000 C   0  0
   -0.9510   -1.8490    0.0000 C   0  0
   -0.6960   -1.0640    0.0000 N   0  3
    0.0880   -0.8100    0.0000 C   0  0
    0.0880    0.0150    0.0000 S   0  0
   -0.6960    0.2700    0.0000 C   0  0
   -0.9510    1.0550    0.0000 C   0  0
   -0.3990    1.6680    0.0000 C   0  0
   -0.6540    2.4530    0.0000 O   0  0
   -0.1020    3.0660    0.0000 P   0  0
   -0.7150    3.6180    0.0000 O   0  0
    0.5110    2.5140    0.0000 O   0  0
    0.4500    3.6790    0.0000 O   0  0
    1.2570    3.5070    0.0000 P   0  0
    1.4290    4.3140    0.0000 O   0  0
    1.0860    2.7000    0.0000 O   0  0
    2.0640    3.3360    0.0000 O   0  5
   -1.1810   -0.3970    0.0000 C   0  0
   -2.0060   -0.3970    0.0000 C   0  0
   -0.6540   -3.2470    0.0000 C   0  0
   -1.4610   -3.4180    0.0000 N   0  0
   -0.1020   -3.8600    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 27  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 25  2  0
  7  8  1  0
  8  9  2  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 23  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
M  CHG  2   8   1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01682

> <Synonyms>
6'-Methyl-Thiamin Diphosphate

> <Origin>
Drug

> <PreferredName>
6'-Methyl-Thiamin Diphosphate

> <Canonical_Smiles>
Cc1nc(C)c(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)[O-])c2C)c(N)n1

> <MMDid>
36350

> <Molecular_Formula>
C13H20N4O7P2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.052796

$$$$

  SciTegic01210910592D

 44 46  0  0  1  0            999 V2000
    0.0970   -3.2620    0.0000 C   0  0
   -0.6170   -2.8500    0.0000 C   0  0
   -1.3320   -3.2620    0.0000 C   0  0
   -0.6170   -2.0250    0.0000 C   0  0
    0.0970   -1.6120    0.0000 C   0  0
    0.0970   -0.7880    0.0000 N   0  0
   -0.6170   -0.3750    0.0000 C   0  0
   -1.3320   -0.7880    0.0000 O   0  0
   -0.6170    0.4500    0.0000 C   0  0
   -1.3320    0.8620    0.0000 N   0  0
   -1.3320    1.6880    0.0000 C   0  0
   -0.6170    2.1000    0.0000 O   0  0
   -2.0460    2.1000    0.0000 N   0  0
   -2.0460    2.9250    0.0000 C   0  0
   -2.7600    3.3380    0.0000 C   0  0
   -2.7600    4.1620    0.0000 C   0  0
   -2.0460    4.5750    0.0000 C   0  0
   -2.0460    5.4000    0.0000 C   0  0
   -2.7600    5.8120    0.0000 C   0  0
   -3.4750    5.4000    0.0000 C   0  0
   -3.4750    4.5750    0.0000 C   0  0
   -1.3320    3.3380    0.0000 C   0  0
   -0.6170    2.9250    0.0000 O   0  0
   -1.3320    4.1620    0.0000 O   0  0
    0.0970    0.8620    0.0000 C   0  0
    0.8120    0.4500    0.0000 C   0  0
    1.5260    0.8620    0.0000 C   0  0
    1.5260    1.6880    0.0000 N   0  0
    0.8120    2.1000    0.0000 C   0  0
    0.8120    2.9250    0.0000 N   0  0
    0.0970    1.6880    0.0000 N   0  0
    0.8120   -2.0250    0.0000 C   0  0
    1.5260   -1.6120    0.0000 O   0  0
    0.8120   -2.8500    0.0000 N   0  0
    1.5260   -3.2620    0.0000 C   0  0
    1.5260   -4.0880    0.0000 C   0  0
    2.2410   -4.5000    0.0000 C   0  0
    2.2410   -5.3250    0.0000 C   0  0
    2.9550   -5.7380    0.0000 C   0  0
    3.6700   -5.3250    0.0000 C   0  0
    3.6700   -4.5000    0.0000 C   0  0
    2.9550   -4.0880    0.0000 C   0  0
    2.2410   -2.8500    0.0000 C   0  0
    2.9550   -3.2620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 32  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 43  1  0
 36 37  1  0
 37 38  1  0
 37 42  2  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01683

> <Synonyms>
Chymostatin

> <Origin>
Drug

> <PreferredName>
Chymostatin

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)O)C2CCNC(=N)N2)C(=O)NC(Cc3ccccc3)C=O

> <MMDid>
36351

> <Molecular_Formula>
C31H41N7O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.311833

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   -1.7350   -0.0590    0.0000 O   0  0
   -1.0210    0.3540    0.0000 C   0  0
   -0.3060   -0.0590    0.0000 C   0  0
   -0.3060   -0.8840    0.0000 O   0  0
    0.4080    0.3540    0.0000 C   0  0
    1.1230   -0.0590    0.0000 S   0  0
    1.8370    0.3540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01684

> <Synonyms>
1-Hydroxy-1-Thio-Glycerol

> <Origin>
Drug

> <PreferredName>
1-Hydroxy-1-Thio-Glycerol

> <Canonical_Smiles>
OCC(O)CSO

> <MMDid>
36352

> <Molecular_Formula>
C3H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.019416

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    1.3200   -3.6790    0.0000 N   0  0
    0.7680   -3.0660    0.0000 C   0  0
    0.2160   -2.4530    0.0000 C   0  0
    0.4700   -1.6680    0.0000 C   0  0
   -0.0820   -1.0550    0.0000 C   0  0
   -0.8890   -1.2270    0.0000 C   0  0
   -1.1440   -2.0110    0.0000 C   0  0
   -0.5920   -2.6240    0.0000 N   0  0
    0.1730   -0.2710    0.0000 C   0  0
    0.9580   -0.0160    0.0000 N   0  0
    0.9580    0.8090    0.0000 N   0  0
    0.1730    1.0640    0.0000 C   0  0
   -0.3120    0.3970    0.0000 N   0  0
   -0.0820    1.8490    0.0000 C   0  0
    0.4700    2.4620    0.0000 C   0  0
    0.2160    3.2470    0.0000 C   0  0
   -0.5920    3.4180    0.0000 N   0  0
   -1.1440    2.8050    0.0000 C   0  0
   -0.8890    2.0200    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  5  9  1  0
  6  7  2  0
  7  8  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01685

> <Synonyms>
4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile

> <Origin>
Drug

> <PreferredName>
4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile

> <Canonical_Smiles>
N#Cc1cc(ccn1)c2nnc([nH]2)c3ccncc3

> <MMDid>
36353

> <Molecular_Formula>
C13H8N6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.081044

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    7.1960    2.0000    0.0000 O   0  0
    6.3300    3.5000    0.0000 O   0  0
    4.5980    2.5000    0.0000 N   0  0
    3.7320   -1.0000    0.0000 N   0  0
    2.8660   -2.5000    0.0000 N   0  0
    4.5980   -2.5000    0.0000 N   0  0
    5.4640    1.0000    0.0000 C   0  0
    4.5980    0.5000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0  1  0  0  0
    4.5980   -0.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    2.0000   -2.0000    0.0000 C   0  0
  1 11  1  0
  2 11  2  0
  9  3  1  6
  4 10  1  0
  4 12  2  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01686

> <Synonyms>
N,N-dimethylarginine

> <Origin>
Drug

> <PreferredName>
N,N-dimethylarginine

> <Canonical_Smiles>
CN(C)\C(=N\CCC[C@H](N)C(=O)O)\N

> <MMDid>
36354

> <Molecular_Formula>
C8H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.142976

$$$$

  SciTegic01210910592D

 27 28  0  0  0  0            999 V2000
    3.5720   -2.0620    0.0000 C   0  0
    3.5720   -1.2380    0.0000 C   0  0
    4.2870   -0.8250    0.0000 C   0  0
    4.2870    0.0000    0.0000 C   0  0
    3.5720    0.4120    0.0000 C   0  0
    2.8580    0.0000    0.0000 C   0  0
    2.8580   -0.8250    0.0000 C   0  0
    2.1430   -1.2380    0.0000 C   0  0
    1.4290   -0.8250    0.0000 C   0  0
    1.4290    0.0000    0.0000 O   0  0
    0.7140   -1.2380    0.0000 N   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140    1.2380    0.0000 C   0  0
   -1.4290    0.0000    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 C   0  0
   -2.1430   -1.2380    0.0000 C   0  0
   -0.7140   -1.2380    0.0000 C   0  0
   -2.1430    0.4120    0.0000 S   0  0
   -2.5560   -0.3020    0.0000 O   0  0
   -1.7310    1.1270    0.0000 O   0  0
   -2.8580    0.8250    0.0000 N   0  0
   -2.8580    1.6500    0.0000 C   0  0
   -3.5720    2.0620    0.0000 C   0  0
   -4.2870    1.6500    0.0000 O   0  0
   -3.5720    2.8880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 17 19  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01689

> <Synonyms>
Inhibitor Idd 384

> <Origin>
Drug

> <PreferredName>
Inhibitor Idd 384

> <Canonical_Smiles>
Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)S(=O)(=O)NCC(=O)O

> <MMDid>
36355

> <Molecular_Formula>
C19H22N2O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.124944

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
   -0.3480    0.8640    0.0000 C   0  0
   -0.9000    0.2510    0.0000 N   0  0
   -1.7080    0.4220    0.0000 C   0  0
   -1.9620    1.2070    0.0000 C   0  0
   -1.4780    1.8740    0.0000 C   0  0
   -1.9620    2.5420    0.0000 N   0  0
   -1.7080    3.3260    0.0000 C   0  0
   -2.7470    2.2870    0.0000 C   0  0
   -3.4620    2.6990    0.0000 C   0  0
   -4.1760    2.2870    0.0000 C   0  0
   -4.1760    1.4620    0.0000 C   0  0
   -3.4620    1.0490    0.0000 C   0  0
   -2.7470    1.4620    0.0000 C   0  0
   -0.6460   -0.5340    0.0000 C   0  0
   -1.1980   -1.1470    0.0000 O   0  0
    0.1610   -0.7050    0.0000 C   0  0
    0.4160   -1.4900    0.0000 C   0  0
    1.2230   -1.6620    0.0000 C   0  0
    1.4780   -2.4460    0.0000 C   0  0
    2.2850   -2.6180    0.0000 N   0  0
    2.8370   -2.0050    0.0000 C   0  0
    3.6440   -2.1760    0.0000 N   0  0
    4.1960   -1.5630    0.0000 C   0  0
    5.0030   -1.7340    0.0000 O   0  0
    3.9410   -0.7780    0.0000 C   0  0
    3.1340   -0.6070    0.0000 C   0  0
    2.5820   -1.2200    0.0000 C   0  0
    1.7750   -1.0480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 28  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01691

> <Synonyms>
Indole Naphthyridinone

> <Origin>
Drug

> <PreferredName>
Indole Naphthyridinone

> <Canonical_Smiles>
CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3

> <MMDid>
36356

> <Molecular_Formula>
C22H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.174276

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -1.0430   -3.3330    0.0000 N   0  0
   -0.2360   -3.1620    0.0000 C   0  0
    0.3160   -3.7750    0.0000 O   0  0
    0.0190   -2.3770    0.0000 C   0  0
    0.8040   -2.1220    0.0000 N   0  0
    0.8040   -1.2970    0.0000 C   0  0
    0.0190   -1.0420    0.0000 N   0  0
   -0.4660   -1.7100    0.0000 N   0  0
   -0.2360   -0.2580    0.0000 C   0  0
    0.2490    0.4100    0.0000 O   0  0
   -0.2360    1.0770    0.0000 C   0  0
    0.0190    1.8620    0.0000 C   0  0
    0.8260    2.0330    0.0000 O   0  0
    1.0810    2.8180    0.0000 P   0  0
    0.2960    3.0730    0.0000 O   0  0
    1.8660    2.5630    0.0000 O   0  0
    1.3360    3.6020    0.0000 O   0  0
   -1.0210    0.8220    0.0000 C   0  0
   -1.6880    1.3070    0.0000 O   0  0
   -1.0210   -0.0030    0.0000 C   0  0
   -1.6880   -0.4880    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01693

> <Synonyms>
Ribavirin Monophosphate

> <Origin>
Drug

> <PreferredName>
Ribavirin Monophosphate

> <Canonical_Smiles>
NC(=O)c1ncn(n1)C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
36357

> <Molecular_Formula>
C8H13N4O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.047103

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    2.7190    0.2240    0.0000 O   0  0
    2.0410   -0.2460    0.0000 N   0  0
    1.2950    0.1070    0.0000 C   0  0
    1.2270    0.9290    0.0000 O   0  0
    0.6160   -0.3630    0.0000 C   0  0
   -0.1300   -0.0110    0.0000 C   0  0
   -0.8080   -0.4800    0.0000 C   0  0
   -1.5540   -0.1280    0.0000 P   0  0
   -1.9060   -0.8740    0.0000 O   0  0
   -1.2010    0.6180    0.0000 O   0  5
   -2.3000    0.2240    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  CHG  2  10  -1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01695

> <Synonyms>
N-Hydroxy-4-Phosphono-Butanamide

> <Origin>
Drug

> <PreferredName>
N-Hydroxy-4-Phosphono-Butanamide

> <Canonical_Smiles>
ONC(=O)CCCP(=O)([O-])[O-]

> <MMDid>
36358

> <Molecular_Formula>
C4H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
181.012913

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
    0.1480    3.4640    0.0000 C   0  0
    0.9020    3.1280    0.0000 C   0  0
    0.9890    2.3110    0.0000 O   0  0
    1.7330    1.9600    0.0000 C   0  0
    1.8370    1.1330    0.0000 O   0  0
    1.2490    0.5500    0.0000 C   0  0
    1.3840   -0.2640    0.0000 C   0  0
    0.7530   -0.7880    0.0000 O   0  0
    0.8080   -1.5800    0.0000 C   0  0
   -0.0290   -1.9500    0.0000 O   0  0
   -0.9070   -1.9610    0.0000 C   0  0
   -0.9310   -1.2250    0.0000 C   0  0
   -1.6620   -0.7560    0.0000 O   0  0
   -2.3660   -1.1430    0.0000 C   0  0
   -3.0470   -0.7150    0.0000 C   0  0
   -3.7870   -1.1190    0.0000 C   0  0
   -4.5060   -0.6970    0.0000 O   0  0
   -3.8020   -1.9470    0.0000 C   0  0
   -3.1110   -2.3630    0.0000 C   0  0
   -2.7910   -3.1240    0.0000 O   0  0
   -2.3660   -1.9620    0.0000 C   0  0
   -1.6400   -2.3740    0.0000 C   0  0
   -1.3560   -3.1200    0.0000 O   0  0
   -0.6260   -0.6390    0.0000 C   0  0
    0.1190   -0.4040    0.0000 C   0  0
    0.2890    0.4120    0.0000 C   0  0
   -0.3200    0.9540    0.0000 C   0  0
    0.1250    1.6830    0.0000 O   0  0
   -1.1020    0.6450    0.0000 C   0  0
   -1.9240    0.7140    0.0000 O   0  0
   -1.2600   -0.1420    0.0000 C   0  0
    1.5880   -1.8790    0.0000 C   0  0
    1.4960   -2.6560    0.0000 O   0  0
    2.2840   -1.3890    0.0000 C   0  0
    3.0320   -1.7870    0.0000 O   0  0
    2.1480   -0.5730    0.0000 C   0  0
    2.7070    0.0230    0.0000 O   0  0
    2.4020    2.4420    0.0000 C   0  0
    3.1480    2.0980    0.0000 O   0  0
    2.3250    3.2640    0.0000 C   0  0
    3.0000    3.7390    0.0000 O   0  0
    1.5740    3.6070    0.0000 C   0  0
    1.4940    4.4300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 42  1  0
  3  4  1  0
  4  5  1  0
  4 38  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 36  1  0
  8  9  1  0
  9 10  1  0
  9 32  1  0
 10 11  1  0
 11 12  2  0
 11 22  1  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 14 21  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 24 31  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01698

> <Synonyms>
Rutin

> <Origin>
Drug

> <PreferredName>
Rutin

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
36359

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    2.2230    0.1830    0.0000 C   0  0
    1.5080   -0.2290    0.0000 C   0  0
    0.7940    0.1830    0.0000 C   0  0
    0.7940    1.0080    0.0000 N   0  0
    0.0790   -0.2290    0.0000 C   0  0
   -0.6350    0.1830    0.0000 C   0  0
   -1.3500   -0.2290    0.0000 C   0  0
   -1.3500   -1.0540    0.0000 O   0  0
   -2.0640    0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01699

> <Synonyms>
(4e)-4-Aminohex-4-Enoic Acid

> <Origin>
Drug

> <PreferredName>
(4e)-4-Aminohex-4-Enoic Acid

> <Canonical_Smiles>
C\C=C(/N)\CCC(=O)O

> <MMDid>
36360

> <Molecular_Formula>
C6H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.078979

$$$$

  SciTegic01210910592D

  5  4  0  0  1  0            999 V2000
   -0.1250   -0.8640    0.0000 C   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 Cl  0  0
    0.3430    0.4860    0.0000 C   0  0
    1.1230    0.2160    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01701

> <Synonyms>
1,2-Dichloro-Propane

> <Origin>
Drug

> <PreferredName>
1,2-Dichloro-Propane

> <Canonical_Smiles>
CC(Cl)CCl

> <MMDid>
36361

> <Molecular_Formula>
C3H6Cl2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.98465542

$$$$

  SciTegic01210910592D

 20 27  0  0  1  0            999 V2000
    1.8950   -0.9020    0.0000 O   0  0
    1.9510   -0.0650    0.0000 C   0  0
    2.6210    0.4050    0.0000 C   0  0
    2.3860    1.2060    0.0000 C   0  0
    1.5680    1.2390    0.0000 C   0  0
    1.0700    1.9130    0.0000 O   0  0
    1.3150    0.4570    0.0000 N   0  0
    0.5630    0.2440    0.0000 C   0  0
   -0.0580    0.7880    0.0000 C   0  0
   -0.6850    0.1940    0.0000 C   0  0
   -1.6120    0.1590    0.0000 C   0  0
   -1.6550   -0.7570    0.0000 C   0  0
   -0.7880   -1.1470    0.0000 C   0  0
   -0.2580   -0.5110    0.0000 C   0  0
   -0.6850   -0.7600    0.0000 Fe  0  0
   -2.0460   -1.5880    0.0000 C   0  0
   -1.3110   -0.2950    0.0000 C   0  0
   -1.5140    0.6020    0.0000 C   0  0
   -1.2820   -0.1900    0.0000 C   0  0
   -1.4760   -0.9920    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 10 15  1  0
 11 12  2  0
 11 15  1  0
 12 13  1  0
 12 15  1  0
 13 14  2  0
 13 15  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 16 17  1  0
 16 20  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01703

> <Synonyms>
N-(2-Ferrocenylethyl)Maleimide

> <Origin>
Drug

> <PreferredName>
N-(2-Ferrocenylethyl)Maleimide

> <Canonical_Smiles>
O=C1CCC(=O)N1CCC23C4=C5C6=C2[Fe]34567C8C=CC=C78

> <MMDid>
36362

> <Molecular_Formula>
C16H12FeNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.0264188

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -0.1100   -2.3480    0.0000 O   0  0
    0.6050   -1.9360    0.0000 C   0  0
    1.3190   -2.3480    0.0000 O   0  0
    0.6050   -1.1110    0.0000 C   0  0
   -0.1100   -0.6980    0.0000 C   0  0
   -0.1100    0.1270    0.0000 C   0  0
    0.6050    0.5390    0.0000 C   0  0
    0.6050    1.3640    0.0000 C   0  0
   -0.1100    1.7770    0.0000 C   0  0
   -0.1100    2.6020    0.0000 O   0  0
   -0.8240    1.3640    0.0000 C   0  0
   -0.8240    0.5390    0.0000 C   0  0
   -1.5390    0.1270    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01704

> <Synonyms>
2,4-Dihydroxy-Trans Cinnamic Acid

> <Origin>
Drug

> <PreferredName>
2,4-Dihydroxy-Trans Cinnamic Acid

> <Canonical_Smiles>
OC(=O)\C=C\c1ccc(O)cc1O

> <MMDid>
36363

> <Molecular_Formula>
C9H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.04226

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    3.4630   -2.7610    0.0000 N   0  0
    3.4630   -1.9360    0.0000 C   0  0
    4.1780   -1.5230    0.0000 N   0  3
    2.7490   -1.5230    0.0000 C   0  0
    2.7490   -0.6980    0.0000 C   0  0
    2.0340   -0.2860    0.0000 C   0  0
    1.3200   -0.6980    0.0000 C   0  0
    0.5350   -0.4430    0.0000 N   0  0
    0.0500   -1.1110    0.0000 C   0  0
   -0.7750   -1.1110    0.0000 C   0  0
   -1.1870   -0.3960    0.0000 C   0  0
   -0.8520    0.3580    0.0000 N   0  0
   -1.4650    0.9100    0.0000 C   0  0
   -1.4650    1.7350    0.0000 C   0  0
   -2.1790    2.1470    0.0000 C   0  0
   -2.8940    1.7350    0.0000 C   0  0
   -2.8940    0.9100    0.0000 C   0  0
   -2.1790    0.4970    0.0000 C   0  0
   -2.0080   -0.3100    0.0000 N   0  0
   -2.1790    2.9720    0.0000 C   0  0
   -2.8940    3.3850    0.0000 N   0  0
   -1.4650    3.3850    0.0000 N   0  3
    0.5350   -1.7780    0.0000 N   0  0
    1.3200   -1.5230    0.0000 C   0  0
    2.0340   -1.9360    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 25  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 24  2  0
  8  9  2  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  1  0
M  CHG  2   3   1  22   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01705

> <Synonyms>
Bis(5-Amidino-Benzimidazolyl)Methane

> <Origin>
Drug

> <PreferredName>
Bis(5-Amidino-Benzimidazolyl)Methane

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(cc4[nH]3)C(=[NH2+])N)nc2c1

> <MMDid>
36364

> <Molecular_Formula>
C17H18N8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
334.16654

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    0.3230   -1.5750    0.0000 Cl  0  0
    0.3230   -0.7500    0.0000 C   0  0
    1.0380   -0.3380    0.0000 N   0  0
    1.0380    0.4880    0.0000 C   0  0
    1.7520    0.9000    0.0000 Br  0  0
    0.3230    0.9000    0.0000 N   0  0
   -0.3910    0.4880    0.0000 C   0  0
   -1.1760    0.7420    0.0000 N   0  0
   -1.6610    0.0750    0.0000 C   0  0
   -1.1760   -0.5920    0.0000 N   0  0
   -0.3910   -0.3380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01706

> <Synonyms>
2-Bromo-6-Chloro-Purine

> <Origin>
Drug

> <PreferredName>
2-Bromo-6-Chloro-Purine

> <Canonical_Smiles>
Clc1nc(Br)nc2nc[nH]c12

> <MMDid>
36365

> <Molecular_Formula>
C5H2BrClN4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.91513631

$$$$

  SciTegic01210910592D

 29 28  0  0  1  0            999 V2000
    8.7220    0.2840    0.0000 C   0  0
    8.0070   -0.1280    0.0000 C   0  0
    7.2920    0.2840    0.0000 C   0  0
    6.5780   -0.1280    0.0000 C   0  0
    5.8640    0.2840    0.0000 C   0  0
    5.1490   -0.1280    0.0000 C   0  0
    4.4350    0.2840    0.0000 C   0  0
    3.7200   -0.1280    0.0000 C   0  0
    3.0060    0.2840    0.0000 C   0  0
    2.2910   -0.1280    0.0000 C   0  0
    1.5770    0.2840    0.0000 C   0  0
    0.8620   -0.1280    0.0000 C   0  0
    0.8620   -0.9530    0.0000 O   0  0
    0.1480    0.2840    0.0000 O   0  0
   -0.5670   -0.1280    0.0000 C   0  0
   -1.2810    0.2840    0.0000 C   0  0
   -1.2810    1.1100    0.0000 O   0  0
   -1.9960   -0.1280    0.0000 C   0  0
   -2.7100    0.2840    0.0000 O   0  0
   -3.4240   -0.1280    0.0000 P   0  0
   -3.0120   -0.8420    0.0000 O   0  0
   -3.8370    0.5860    0.0000 O   0  0
   -4.1390   -0.5400    0.0000 O   0  0
   -4.8540   -0.1280    0.0000 C   0  0
   -5.5680   -0.5400    0.0000 C   0  0
   -6.2820   -0.1280    0.0000 N   0  3
   -6.6950   -0.8420    0.0000 C   0  0
   -5.8700    0.5860    0.0000 C   0  0
   -6.9970    0.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  CHG  1  26   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01707

> <Synonyms>
L-Alfa-Lysophosphatidylcholine, Lauroyl

> <Origin>
Drug

> <PreferredName>
L-Alfa-Lysophosphatidylcholine, Lauroyl

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
36366

> <Molecular_Formula>
C20H43NO7P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
440.278265

$$$$

  SciTegic01210910592D

 25 32  0  0  0  0            999 V2000
    2.0620    1.1120    0.0000 C   0  0
    1.5330    1.7390    0.0000 C   0  0
    0.7380    1.4250    0.0000 C   0  0
    0.0610    1.8330    0.0000 C   0  0
   -0.6430    1.5010    0.0000 C   0  0
   -0.7440    0.6740    0.0000 N   0  3
   -1.5820    0.6120    0.0000 C   0  0
   -1.9400   -0.0820    0.0000 C   0  0
   -1.5540   -0.7740    0.0000 C   0  0
   -1.8850   -1.5620    0.0000 C   0  0
   -1.2660   -2.0850    0.0000 C   0  0
   -0.5960   -1.6530    0.0000 C   0  0
    0.0520   -1.9270    0.0000 C   0  0
    1.6810   -0.1510    0.0000 C   0  0
    1.7880   -0.9690    0.0000 C   0  0
    1.1340   -1.4710    0.0000 C   0  0
    0.3720   -1.1550    0.0000 C   0  0
    0.5560   -0.5860    0.0000 N   0  3
   -0.0310   -0.0260    0.0000 Fe  0  1
    0.7380    0.6470    0.0000 N   0  0
    1.6400    0.5080    0.0000 C   0  0
    1.9500   -0.0910    0.0000 C   0  0
   -0.7500   -0.7960    0.0000 N   0  0
   -1.9520    1.3630    0.0000 C   0  0
   -1.3610    1.9150    0.0000 C   0  0
  1  2  2  0
  1 21  1  0
  2  3  1  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  5  6  2  0
  5 25  1  0
  6  7  1  0
  6 19  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  9 10  2  0
  9 23  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 23  1  0
 13 14  2  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  2  0
 24 25  2  0
M  CHG  3   6   1  18   1  19   3
M  END
> <Source>
DrugBank

> <Source_Id>
DB01710

> <Synonyms>
Porphyrin Fe(Iii)

> <Origin>
Drug

> <PreferredName>
Porphyrin Fe(Iii)

> <Canonical_Smiles>
C1=CC2=CC3=[N+]4C(=Cc5ccc6C=C7C=CC8=[N+]7[Fe+3]4(N2C1=C8)n56)C=C3

> <MMDid>
36367

> <Molecular_Formula>
C20H12FeN4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
5

> <accurate_mass>
362.0485558

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -0.6600   -1.9040    0.0000 O   0  0
    0.0550   -1.4910    0.0000 C   0  0
    0.0550   -0.6660    0.0000 C   0  0
    0.7690   -0.2540    0.0000 C   0  0
    1.4840   -0.6660    0.0000 F   0  0
    0.7690    0.5710    0.0000 C   0  0
    1.4840    0.9840    0.0000 F   0  0
    0.0550    0.9840    0.0000 C   0  0
    0.0550    1.8090    0.0000 F   0  0
   -0.6600    0.5710    0.0000 C   0  0
   -1.3740    0.9840    0.0000 F   0  0
   -0.6600   -0.2540    0.0000 C   0  0
   -1.3740   -0.6660    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  2  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01711

> <Synonyms>
2,3,4,5,6-Pentafluorobenzyl Alcohol

> <Origin>
Drug

> <PreferredName>
2,3,4,5,6-Pentafluorobenzyl Alcohol

> <Canonical_Smiles>
OCc1c(F)c(F)c(F)c(F)c1F

> <MMDid>
36368

> <Molecular_Formula>
C7H3F5O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.010406

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    0.1790    2.9650    0.0000 C   0  0
    0.1790    2.1400    0.0000 C   0  0
   -0.5360    1.7270    0.0000 O   0  0
   -0.5360    0.9020    0.0000 C   0  0
    0.1790    0.4900    0.0000 O   0  0
   -1.2500    0.4900    0.0000 C   0  0
   -1.9650    0.9020    0.0000 C   0  0
   -1.9650    1.7270    0.0000 C   0  0
   -1.2500    2.1400    0.0000 C   0  0
   -1.2500    2.9650    0.0000 C   0  0
   -1.9650    3.3770    0.0000 C   0  0
   -2.6790    2.9650    0.0000 C   0  0
   -2.6790    2.1400    0.0000 C   0  0
   -1.2500   -0.3350    0.0000 N   0  0
   -0.5360   -0.7480    0.0000 C   0  0
    0.1790   -0.3350    0.0000 O   0  0
   -0.5360   -1.5730    0.0000 C   0  0
   -1.2500   -1.9850    0.0000 C   0  0
   -1.2500   -2.8100    0.0000 S   0  0
   -0.5360   -3.2230    0.0000 C   0  0
    0.1790   -2.8100    0.0000 C   0  0
    0.1790   -1.9850    0.0000 N   0  0
    0.8930   -1.5730    0.0000 S   0  0
    0.4810   -0.8580    0.0000 O   0  0
    1.3060   -2.2870    0.0000 O   0  0
    1.6080   -1.1600    0.0000 C   0  0
    2.3220   -1.5730    0.0000 C   0  0
    3.0360   -1.1600    0.0000 C   0  0
    3.0360   -0.3350    0.0000 C   0  0
    3.7510    0.0770    0.0000 C   0  0
    2.3220    0.0770    0.0000 C   0  0
    1.6080   -0.3350    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 26 32  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01712

> <Synonyms>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester

> <Origin>
Drug

> <PreferredName>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)C(Cc1ccccc1)NC(=O)C2CSCCN2S(=O)(=O)c3ccc(C)cc3

> <MMDid>
36369

> <Molecular_Formula>
C23H28N2O5S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.143965

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -3.6240   -0.3910    0.0000 O   0  0
   -3.0720   -1.0040    0.0000 C   0  0
   -3.3260   -1.7880    0.0000 C   0  0
   -2.7740   -2.4020    0.0000 O   0  0
   -1.9670   -2.2300    0.0000 C   0  0
   -1.4150   -2.8430    0.0000 O   0  0
   -0.6080   -2.6720    0.0000 P   0  0
   -0.4370   -3.4790    0.0000 O   0  0
   -0.7800   -1.8650    0.0000 O   0  0
    0.1980   -2.5000    0.0000 O   0  0
    0.4540   -1.7150    0.0000 P   0  0
    1.2380   -1.9700    0.0000 O   0  0
   -0.3310   -1.4600    0.0000 O   0  0
    0.7080   -0.9310    0.0000 O   0  0
    0.1560   -0.3180    0.0000 C   0  0
    0.4110    0.4670    0.0000 C   0  0
    1.1960    0.7220    0.0000 O   0  0
    1.1960    1.5470    0.0000 C   0  0
    0.4110    1.8020    0.0000 C   0  0
    0.1560    2.5860    0.0000 O   0  0
   -0.0740    1.1340    0.0000 C   0  0
   -0.8990    1.1340    0.0000 O   0  0
    1.8630    2.0320    0.0000 N   0  0
    2.6170    1.6960    0.0000 C   0  0
    3.2840    2.1810    0.0000 C   0  0
    3.1980    3.0020    0.0000 C   0  0
    3.8660    3.4860    0.0000 O   0  0
    2.4450    3.3370    0.0000 N   0  0
    1.7770    2.8520    0.0000 C   0  0
    1.0240    3.1880    0.0000 O   0  0
   -1.7120   -1.4450    0.0000 C   0  0
   -0.9060   -1.2740    0.0000 O   0  0
   -2.2640   -0.8320    0.0000 C   0  0
   -2.0100   -0.0480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 31  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 23 29  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01713

> <Synonyms>
Udp-Alpha-D-Xylopyranose

> <Origin>
Drug

> <PreferredName>
Udp-Alpha-D-Xylopyranose

> <Canonical_Smiles>
OC1COC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C1O

> <MMDid>
36370

> <Molecular_Formula>
C14H22N2O16P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.044462

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    3.1830    0.1880    0.0000 C   0  0
    2.4680   -0.2250    0.0000 N   0  0
    1.7540    0.1880    0.0000 C   0  0
    1.0390   -0.2250    0.0000 C   0  0
    0.3250    0.1880    0.0000 C   0  0
   -0.3900   -0.2250    0.0000 C   0  0
   -1.1040    0.1880    0.0000 C   0  0
   -1.1040    1.0120    0.0000 N   0  0
   -1.8190   -0.2250    0.0000 C   0  0
   -1.8190   -1.0500    0.0000 O   0  0
   -2.5330    0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01714

> <Synonyms>
N-Methyl-Lysine

> <Origin>
Drug

> <PreferredName>
N-Methyl-Lysine

> <Canonical_Smiles>
CNCCCCC(N)C(=O)O

> <MMDid>
36371

> <Molecular_Formula>
C7H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.121178

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   -0.5800   -1.3510    0.0000 C   0  0
   -0.1680   -2.0660    0.0000 C   0  0
   -0.1680   -2.8910    0.0000 O   0  0
    0.5470   -1.6530    0.0000 N   0  0
    0.5470   -0.8280    0.0000 C   0  0
    1.2610   -0.4160    0.0000 C   0  0
    1.9760   -0.8280    0.0000 O   0  0
    1.2610    0.4090    0.0000 C   0  0
    0.5470    0.8220    0.0000 C   0  0
    0.3030    1.6100    0.0000 C   0  0
    0.8640    2.2150    0.0000 C   0  0
    0.6200    3.0030    0.0000 C   0  0
   -0.1680    0.4090    0.0000 O   0  0
   -0.1680   -0.4160    0.0000 C   0  0
   -0.8820   -0.8280    0.0000 C   0  0
   -0.8820   -1.6530    0.0000 O   0  0
   -1.5960   -0.4160    0.0000 C   0  0
   -1.5960    0.4090    0.0000 O   0  0
   -2.3110   -0.8280    0.0000 C   0  0
   -3.0250   -0.4160    0.0000 O   0  0
    0.7910    1.6100    0.0000 C   0  0
    1.2300    2.3080    0.0000 O   0  0
    1.5950    1.7930    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 13  1  0
  9 21  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01716

> <Synonyms>
2-Propenyl-N-Acetyl-Neuramic Acid

> <Origin>
Drug

> <PreferredName>
2-Propenyl-N-Acetyl-Neuramic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(CC=C)(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
36372

> <Molecular_Formula>
C14H23NO8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.142369

$$$$

  SciTegic01210910592D

 57 62  0  0  1  0            999 V2000
   -0.2110   -4.5700    0.0000 N   0  0
   -0.2700   -3.8020    0.0000 C   0  0
    0.3920   -3.3980    0.0000 N   0  0
    0.4120   -2.6150    0.0000 C   0  0
   -0.3760   -2.1810    0.0000 N   0  0
   -1.0200   -2.5410    0.0000 C   0  0
   -1.7950   -2.2590    0.0000 N   0  0
   -2.2880   -2.9040    0.0000 C   0  0
   -1.7940   -3.6000    0.0000 N   0  0
   -1.0200   -3.3770    0.0000 C   0  0
   -2.0590   -1.4360    0.0000 C   0  0
   -1.5760   -0.7690    0.0000 O   0  0
   -2.0570   -0.0990    0.0000 C   0  0
   -2.0640    0.7110    0.0000 C   0  0
   -1.2740    0.9150    0.0000 O   0  0
   -1.0660    1.7480    0.0000 P   0  0
   -1.8230    2.0240    0.0000 O   0  0
   -0.1580    1.4870    0.0000 O   0  0
   -0.6890    2.6040    0.0000 O   0  0
    0.1770    2.9710    0.0000 P   0  0
    0.0980    3.7800    0.0000 O   0  0
    0.4150    2.0350    0.0000 O   0  0
    1.0680    2.9770    0.0000 O   0  0
    1.9640    2.4810    0.0000 P   0  0
    2.7080    2.8620    0.0000 O   0  0
    1.5840    1.8740    0.0000 O   0  0
    2.4440    1.6630    0.0000 O   0  0
    2.3280    0.7600    0.0000 P   0  0
    3.1060    0.5520    0.0000 O   0  0
    1.4380    0.8110    0.0000 O   0  0
    2.0860   -0.1020    0.0000 O   0  0
    1.2060   -0.3290    0.0000 P   0  0
    1.8360   -0.8600    0.0000 O   0  0
    0.8950    0.5560    0.0000 O   0  0
    0.2170   -0.2600    0.0000 O   0  0
   -0.6710   -0.0690    0.0000 C   0  0
   -0.5390   -1.0960    0.0000 C   0  0
   -0.2710   -0.5230    0.0000 O   0  0
    0.6790   -0.5940    0.0000 C   0  0
    0.8400   -1.3300    0.0000 C   0  0
    1.6820   -1.8000    0.0000 O   0  0
    0.1390   -1.7380    0.0000 C   0  0
    0.8310   -2.1350    0.0000 O   0  0
    0.7620    0.1030    0.0000 N   0  0
    1.5990    0.2950    0.0000 C   0  0
    1.7010    1.2110    0.0000 N   0  0
    0.9870    1.4420    0.0000 C   0  0
    0.9200    2.2520    0.0000 C   0  0
    1.6110    3.0560    0.0000 N   0  0
    0.0590    2.4450    0.0000 N   0  0
   -0.5410    1.9110    0.0000 C   0  0
   -0.3760    1.0400    0.0000 N   0  0
    0.3780    0.8440    0.0000 C   0  0
   -2.8380   -0.3460    0.0000 C   0  0
   -3.4820    0.1640    0.0000 O   0  0
   -2.8400   -1.1750    0.0000 C   0  0
   -3.4660   -1.6660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 56  1  0
 12 13  1  0
 13 14  1  0
 13 54  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 44 45  1  0
 44 53  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 53  2  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01717

> <Synonyms>
Bis(Adenosine)-5'-Pentaphosphate

> <Origin>
Drug

> <PreferredName>
Bis(Adenosine)-5'-Pentaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O

> <MMDid>
36373

> <Molecular_Formula>
C20H29N10O22P5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.014605

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    6.6000    0.3690    0.0000 C   0  0
    5.9000   -0.0680    0.0000 C   0  0
    5.1720    0.3200    0.0000 C   0  0
    4.4720   -0.1160    0.0000 C   0  0
    3.7440    0.2720    0.0000 C   0  0
    3.0440   -0.1650    0.0000 C   0  0
    2.3160    0.2230    0.0000 C   0  0
    1.6160   -0.2130    0.0000 C   0  0
    0.8880    0.1750    0.0000 C   0  0
    0.1880   -0.2620    0.0000 C   0  0
   -0.5400    0.1260    0.0000 C   0  0
   -1.2400   -0.3100    0.0000 C   0  0
   -1.9690    0.0780    0.0000 C   0  0
   -2.6690   -0.3590    0.0000 C   0  0
   -3.3970    0.0290    0.0000 C   0  0
   -4.0970   -0.4070    0.0000 C   0  0
   -4.8250   -0.0190    0.0000 N   0  3
   -5.2130   -0.7480    0.0000 C   0  0
   -4.4370    0.7090    0.0000 C   0  0
   -5.5530    0.3690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  1  17   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01718

> <Synonyms>
Cetyl-Trimethyl-Ammonium

> <Origin>
Drug

> <PreferredName>
Cetyl-Trimethyl-Ammonium

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
36374

> <Molecular_Formula>
C19H42N

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
284.332273

$$$$

  SciTegic01210910592D

 56 60  0  0  1  0            999 V2000
   -1.2650    0.4160    0.0000 O   0  0
   -1.9800    0.8290    0.0000 C   0  0
   -1.9800    1.6540    0.0000 C   0  0
   -1.2650    2.0660    0.0000 O   0  0
   -1.2650    2.8910    0.0000 C   0  0
   -0.5510    3.3040    0.0000 S   0  0
    0.1640    2.8910    0.0000 C   0  0
    0.1640    2.0660    0.0000 C   0  0
   -0.5510    1.6540    0.0000 O   0  0
    0.8780    1.6540    0.0000 C   0  0
    0.8780    0.8290    0.0000 O   0  0
    1.5930    2.0660    0.0000 C   0  0
    1.5930    2.8910    0.0000 O   0  0
    0.8780    3.3040    0.0000 C   0  0
    0.8780    4.1290    0.0000 C   0  0
    1.5930    4.5410    0.0000 O   0  0
    2.3070    1.6540    0.0000 O   0  0
    2.3070    0.8290    0.0000 C   0  0
    1.5930    0.4160    0.0000 C   0  0
    1.1800    1.1310    0.0000 O   0  0
    1.5930   -0.4090    0.0000 C   0  0
    0.8780   -0.8210    0.0000 O   0  0
    2.3070   -0.8210    0.0000 C   0  0
    3.0220   -0.4090    0.0000 O   0  0
    3.0220    0.4160    0.0000 C   0  0
    3.7360    0.8290    0.0000 C   0  0
    4.4510    0.4160    0.0000 O   0  0
    2.3070   -1.6460    0.0000 S   0  0
    1.5930   -2.0590    0.0000 C   0  0
    0.8780   -1.6460    0.0000 C   0  0
    1.2910   -0.9320    0.0000 O   0  0
    0.1640   -2.0590    0.0000 C   0  0
   -0.5510   -1.6460    0.0000 O   0  0
    0.1640   -2.8840    0.0000 C   0  0
    0.8780   -3.2960    0.0000 O   0  0
    1.5930   -2.8840    0.0000 C   0  0
    2.3070   -3.2960    0.0000 C   0  0
    2.3070   -4.1210    0.0000 O   0  0
   -0.5510   -3.2960    0.0000 O   0  0
   -1.2650   -2.8840    0.0000 C   0  0
   -1.2650   -2.0590    0.0000 C   0  0
   -0.4400   -2.0590    0.0000 O   0  0
   -1.9800   -1.6460    0.0000 C   0  0
   -1.9800   -0.8210    0.0000 O   0  0
   -2.6940   -2.0590    0.0000 C   0  0
   -3.4080   -1.6460    0.0000 S   0  0
   -2.6940   -2.8840    0.0000 O   0  0
   -1.9800   -3.2960    0.0000 C   0  0
   -1.9800   -4.1210    0.0000 C   0  0
   -2.6940   -4.5340    0.0000 O   0  0
   -1.9800    3.3040    0.0000 C   0  0
   -1.9800    4.1290    0.0000 O   0  0
   -2.6940    2.8910    0.0000 C   0  0
   -3.4080    3.3040    0.0000 O   0  0
   -2.6940    2.0660    0.0000 C   0  0
   -3.4080    1.6540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 55  1  0
  4  5  1  0
  5  6  1  0
  5 51  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 25  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 29 36  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 48  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01719

> <Synonyms>
Thio-Maltopentaose

> <Origin>
Drug

> <PreferredName>
Thio-Maltopentaose

> <Canonical_Smiles>
OCC1OC(SC2C(O)C(O)C(OC3C(O)C(O)C(OC3CO)SC4C(O)C(O)C(OC5C(O)C(O)C(S)OC5CO)OC4CO)OC2CO)C(O)C(O)C1O

> <MMDid>
36375

> <Molecular_Formula>
C30H52O23S3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
876.206158

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    2.8660   -1.3100    0.0000 Br  0  0
    4.5980   -2.3100    0.0000 O   0  0
    7.1960    3.1900    0.0000 O   0  0
    6.3300    3.6900    0.0000 O   0  0
    4.5980    3.6900    0.0000 O   0  0
    6.3300    1.6900    0.0000 N   0  0
    4.5980    0.6900    0.0000 C   0  0
    4.5980   -1.3100    0.0000 C   0  0
    5.4640    0.1900    0.0000 C   0  0
    3.7320    0.1900    0.0000 C   0  0
    4.5980    1.6900    0.0000 C   0  0
    5.4640   -0.8100    0.0000 C   0  0
    3.7320   -0.8100    0.0000 C   0  0
    5.4640    2.1900    0.0000 C   0  0
    8.0620    1.6900    0.0000 C   0  0
    3.7320   -2.8100    0.0000 C   0  0
    7.1960    2.1900    0.0000 C   0  0
    8.9280    2.1900    0.0000 C   0  0
    8.0620    0.6900    0.0000 C   0  0
    2.8660   -2.3100    0.0000 C   0  0
    3.7320   -3.8100    0.0000 C   0  0
    9.7940    1.6900    0.0000 C   0  0
    8.9280    0.1900    0.0000 C   0  0
    5.4640    3.1900    0.0000 C   0  0
    9.7940    0.6900    0.0000 C   0  0
    2.0000   -2.8100    0.0000 C   0  0
    2.8660   -4.3100    0.0000 C   0  0
    2.0000   -3.8100    0.0000 C   0  0
  1 20  1  0
  2  8  1  0
  2 16  1  0
  3 17  2  0
  4 24  1  0
  5 24  2  0
  6 14  1  0
  6 17  1  0
  7  9  2  0
  7 10  1  0
  7 11  1  0
  8 12  2  0
  8 13  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 14 24  1  0
 15 17  1  0
 15 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 19 23  2  0
 20 26  1  0
 21 27  2  0
 22 25  2  0
 23 25  1  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01720

> <Synonyms>
(2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid

> <Origin>
Drug

> <PreferredName>
(2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid

> <Canonical_Smiles>
OC(=O)\C(=C\c1ccc(Oc2ccccc2Br)cc1)\NC(=O)c3ccccc3

> <MMDid>
36376

> <Molecular_Formula>
C22H16BrNO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.0262716

$$$$

  SciTegic01210910592D

 49 54  0  0  1  0            999 V2000
   -0.3220    0.9060    0.0000 C   0  0
    0.3930    1.3180    0.0000 C   0  0
    1.1070    0.9060    0.0000 C   0  0
    1.1070    0.0800    0.0000 C   0  0
    0.3930   -0.3320    0.0000 C   0  0
   -0.3220    0.0800    0.0000 O   0  0
    0.3930   -1.1570    0.0000 C   0  0
   -0.3220   -1.5700    0.0000 N   0  0
   -1.0360   -1.1570    0.0000 C   0  0
   -1.7510   -1.5700    0.0000 C   0  0
   -1.7510   -2.3940    0.0000 N   0  0
   -1.0360   -2.8070    0.0000 C   0  0
   -0.3220   -2.3940    0.0000 C   0  0
    0.3930   -2.8070    0.0000 C   0  0
    1.1070   -2.3940    0.0000 O   0  0
    0.3930   -3.6320    0.0000 N   0  0
    1.1070   -4.0440    0.0000 C   0  0
    1.5200   -3.3300    0.0000 C   0  0
    0.6950   -4.7590    0.0000 C   0  0
    1.8220   -4.4570    0.0000 C   0  0
   -2.4650   -2.8070    0.0000 C   0  0
   -3.1800   -2.3940    0.0000 C   0  0
   -3.1800   -1.5700    0.0000 C   0  0
   -3.8940   -1.1570    0.0000 C   0  0
   -4.6090   -1.5700    0.0000 C   0  0
   -5.3930   -1.3150    0.0000 O   0  0
   -5.8780   -1.9820    0.0000 C   0  0
   -5.3930   -2.6490    0.0000 O   0  0
   -4.6090   -2.3940    0.0000 C   0  0
   -3.8940   -2.8070    0.0000 C   0  0
    1.8220    1.3180    0.0000 C   0  0
    2.5360    0.9060    0.0000 O   0  0
    1.8220    2.1430    0.0000 N   0  0
    2.5360    2.5560    0.0000 C   0  0
    3.2900    2.2200    0.0000 C   0  0
    3.4610    1.4130    0.0000 O   0  0
    3.8420    2.8330    0.0000 C   0  0
    3.4290    3.5480    0.0000 C   0  0
    3.6840    4.3320    0.0000 C   0  0
    3.1320    4.9450    0.0000 C   0  0
    2.3250    4.7740    0.0000 C   0  0
    2.0700    3.9890    0.0000 C   0  0
    2.6220    3.3760    0.0000 C   0  0
    0.3930    2.1430    0.0000 C   0  0
    1.1070    2.5560    0.0000 C   0  0
    1.1070    3.3800    0.0000 C   0  0
    0.3930    3.7930    0.0000 C   0  0
   -0.3220    3.3800    0.0000 C   0  0
   -0.3220    2.5560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 44  1  0
  3  4  1  0
  3 31  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 21 22  1  0
 22 23  1  0
 22 30  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 29  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 44 45  1  0
 44 49  2  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01721

> <Synonyms>
Analogue of Indinavir Drug

> <Origin>
Drug

> <PreferredName>
Analogue of Indinavir Drug

> <Canonical_Smiles>
CC(C(CC(O)CN1CCN(Cc2ccc3OCOc3c2)CC1C(=O)NC(C)(C)C)C(=O)NC4C(O)Cc5ccccc45)c6ccccc6

> <MMDid>
36377

> <Molecular_Formula>
C39H50N4O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.373036

$$$$

  SciTegic01210910592D

 50 53  0  0  1  0            999 V2000
    3.9360   -0.0490    0.0000 C   0  0
    3.2220    0.3640    0.0000 C   0  0
    2.5070   -0.0490    0.0000 C   0  0
    1.7930    0.3640    0.0000 C   0  0
    1.0780   -0.0490    0.0000 O   0  0
    1.7930    1.1890    0.0000 N   0  0
    2.5070    1.6010    0.0000 C   0  0
    2.5070    2.4260    0.0000 C   0  0
    1.7930    2.8390    0.0000 C   0  0
    1.0780    2.4260    0.0000 C   0  0
    1.0780    1.6010    0.0000 C   0  0
    0.3640    1.1890    0.0000 C   0  0
    0.3640    0.3640    0.0000 O   0  0
   -0.3510    1.6010    0.0000 O   0  0
   -1.0650    1.1890    0.0000 C   0  0
   -1.7800    1.6010    0.0000 C   0  0
   -2.4940    1.1890    0.0000 C   0  0
   -3.2090    1.6010    0.0000 C   0  0
   -3.2090    2.4260    0.0000 C   0  0
   -3.9230    2.8390    0.0000 C   0  0
   -4.6380    2.4260    0.0000 C   0  0
   -5.3520    2.8390    0.0000 O   0  0
   -5.3520    3.6640    0.0000 C   0  0
   -4.6380    1.6010    0.0000 C   0  0
   -5.3520    1.1890    0.0000 O   0  0
   -6.0660    1.6010    0.0000 C   0  0
   -3.9230    1.1890    0.0000 C   0  0
   -1.0650    0.3640    0.0000 C   0  0
   -1.7800   -0.0490    0.0000 C   0  0
   -1.7800   -0.8740    0.0000 C   0  0
   -1.0650   -1.2860    0.0000 C   0  0
   -0.3510   -0.8740    0.0000 C   0  0
    0.3640   -1.2860    0.0000 O   0  0
    0.3640   -2.1110    0.0000 C   0  0
    1.0780   -2.5240    0.0000 C   0  0
    1.9030   -2.5240    0.0000 O   0  0
    1.0780   -3.3490    0.0000 O   0  0
   -0.3510   -0.0490    0.0000 C   0  0
    2.5070   -0.8740    0.0000 C   0  0
    1.7930   -1.2860    0.0000 C   0  0
    1.7930   -2.1110    0.0000 C   0  0
    0.9680   -2.1110    0.0000 O   0  0
    0.7540   -1.3140    0.0000 C   0  0
    2.5070   -2.5240    0.0000 C   0  0
    2.5070   -3.3490    0.0000 O   0  0
    1.7930   -3.7610    0.0000 C   0  0
    3.2220   -2.1110    0.0000 C   0  0
    3.9360   -2.5240    0.0000 O   0  0
    3.9360   -3.3490    0.0000 C   0  0
    3.2220   -1.2860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 39  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 28  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 27  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 24  2  0
 22 23  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 28 29  1  0
 28 38  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 39 40  1  0
 39 50  2  0
 40 41  2  0
 41 42  1  0
 41 44  1  0
 42 43  1  0
 44 45  1  0
 44 47  2  0
 45 46  1  0
 47 48  1  0
 47 50  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01723

> <Synonyms>
{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid

> <Origin>
Drug

> <PreferredName>
{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid

> <Canonical_Smiles>
CCC(C(=O)N1CCCCC1C(=O)OC(CCc2ccc(OC)c(OC)c2)c3cccc(OCC(=O)O)c3)c4cc(OC)c(OC)c(OC)c4

> <MMDid>
36378

> <Molecular_Formula>
C38H47NO11

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
693.314914

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
   -0.6120   -1.0610    0.0000 C   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -1.3270    0.1770    0.0000 O   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.1020    1.0020    0.0000 N   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01724

> <Synonyms>
Reduced Threonine

> <Origin>
Drug

> <PreferredName>
Reduced Threonine

> <Canonical_Smiles>
CC(O)C(N)CO

> <MMDid>
36379

> <Molecular_Formula>
C4H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.078979

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    3.5820   -0.9630    0.0000 N   0  0
    3.5820   -0.1380    0.0000 C   0  0
    4.2960    0.2750    0.0000 N   0  3
    2.8670    0.2750    0.0000 C   0  0
    2.8670    1.1000    0.0000 C   0  0
    2.1530    1.5120    0.0000 C   0  0
    1.4380    1.1000    0.0000 C   0  0
    0.6540    1.3540    0.0000 N   0  0
    0.1690    0.6870    0.0000 C   0  0
    0.6540    0.0200    0.0000 N   0  0
    1.4380    0.2750    0.0000 C   0  0
    2.1530   -0.1380    0.0000 C   0  0
   -0.6560    0.6870    0.0000 C   0  0
   -1.0690    1.4020    0.0000 C   0  0
   -1.8940    1.4020    0.0000 C   0  0
   -2.3060    0.6870    0.0000 C   0  0
   -1.8940   -0.0270    0.0000 C   0  0
   -1.0690   -0.0270    0.0000 C   0  0
   -0.6560   -0.7420    0.0000 O   0  5
   -2.3060   -0.7420    0.0000 C   0  0
   -3.1310   -0.7420    0.0000 C   0  0
   -3.5440   -1.4560    0.0000 C   0  0
   -3.1310   -2.1710    0.0000 C   0  0
   -2.3060   -2.1710    0.0000 C   0  0
   -1.8940   -1.4560    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  CHG  2   3   1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01725

> <Synonyms>
CRA_7806

> <Origin>
Drug

> <PreferredName>
CRA_7806

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3cccc(c3[O-])c4ccccc4

> <MMDid>
36380

> <Molecular_Formula>
C20H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.132411

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    2.2520   -0.2900    0.0000 N   0  0
    1.5380   -0.7030    0.0000 C   0  0
    0.8230   -0.2900    0.0000 N   0  0
    0.1080   -0.7030    0.0000 C   0  0
   -0.6760   -0.4480    0.0000 N   0  0
   -0.9310    0.3360    0.0000 C   0  0
   -0.3790    0.9500    0.0000 C   0  0
   -0.6340    1.7340    0.0000 C   0  0
   -1.4410    1.9060    0.0000 C   0  0
   -1.6960    2.6900    0.0000 O   0  0
   -0.0820    2.3470    0.0000 C   0  0
   -0.3370    3.1320    0.0000 O   0  0
   -1.1610   -1.1160    0.0000 C   0  0
   -0.6760   -1.7830    0.0000 N   0  0
    0.1080   -1.5280    0.0000 C   0  0
    0.8230   -1.9400    0.0000 C   0  0
    0.8230   -2.7660    0.0000 O   0  0
    1.5380   -1.5280    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 15  2  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01730

> <Synonyms>
9-(4-Hydroxy-3-(Hydroxymethyl)but-1-Yl)Guanine

> <Origin>
Drug

> <PreferredName>
9-(4-Hydroxy-3-(Hydroxymethyl)but-1-Yl)Guanine

> <Canonical_Smiles>
NC1=Nc2c(ncn2CCC(CO)CO)C(=O)N1

> <MMDid>
36381

> <Molecular_Formula>
C10H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.11749

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
   -0.9910    2.7310    0.0000 C   0  0
   -0.1840    2.9030    0.0000 N   0  0
    0.0710    3.6870    0.0000 C   0  0
    0.3680    2.2900    0.0000 C   0  0
    0.1130    1.5050    0.0000 C   0  0
   -0.6940    1.3340    0.0000 O   0  0
    0.6650    0.8920    0.0000 C   0  0
    0.4100    0.1070    0.0000 N   0  0
   -0.3740   -0.1480    0.0000 C   0  0
   -1.0890    0.2650    0.0000 C   0  0
   -1.8030   -0.1480    0.0000 C   0  0
   -1.8030   -0.9730    0.0000 C   0  0
   -2.5180   -1.3850    0.0000 Br  0  0
   -1.0890   -1.3850    0.0000 C   0  0
   -0.3740   -0.9730    0.0000 C   0  0
    0.4100   -1.2280    0.0000 C   0  0
    0.7460   -1.9810    0.0000 C   0  0
    1.5660   -2.0670    0.0000 C   0  0
    1.9020   -2.8210    0.0000 Br  0  0
    2.0520   -1.4000    0.0000 C   0  0
    1.7160   -0.6460    0.0000 C   0  0
    0.8950   -0.5600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01731

> <Synonyms>
(S)-Wiskostatin

> <Origin>
Drug

> <PreferredName>
(S)-Wiskostatin

> <Canonical_Smiles>
CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13

> <MMDid>
36382

> <Molecular_Formula>
C17H18Br2N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.9785882

$$$$

  SciTegic01210910592D

 40 44  0  0  1  0            999 V2000
    2.3340   -0.4210    0.0000 O   0  0
    1.5300   -0.2790    0.0000 C   0  0
    1.3150    0.5310    0.0000 C   0  0
    1.9230    1.0760    0.0000 O   0  0
    0.5650    0.8780    0.0000 C   0  0
    0.7860    1.7020    0.0000 C   0  0
    0.3030    2.3930    0.0000 O   0  0
   -0.0940    3.1400    0.0000 C   0  0
    0.5960    3.5480    0.0000 C   0  0
    0.5740    4.4000    0.0000 C   0  0
   -0.1220    4.7970    0.0000 C   0  0
   -0.8370    4.3810    0.0000 C   0  0
   -0.8420    3.5380    0.0000 C   0  0
   -0.1890    0.4720    0.0000 N   0  0
   -1.0610    0.2640    0.0000 C   0  0
   -1.0890    1.0640    0.0000 C   0  0
   -0.3770    1.4630    0.0000 C   0  0
   -0.4120    2.2840    0.0000 C   0  0
   -1.0690    2.6730    0.0000 C   0  0
   -1.8160    2.2880    0.0000 C   0  0
   -1.8150    1.4240    0.0000 C   0  0
   -0.3220   -0.3260    0.0000 C   0  0
   -1.1750   -0.3400    0.0000 O   0  0
    0.2110   -0.9610    0.0000 N   0  0
   -0.2690   -1.6610    0.0000 C   0  0
   -1.0740   -1.6940    0.0000 C   0  0
   -1.5420   -1.0730    0.0000 C   0  0
   -2.3400   -1.0840    0.0000 C   0  0
   -2.6960   -1.8650    0.0000 C   0  0
   -2.2440   -2.5230    0.0000 C   0  0
   -1.4360   -2.4620    0.0000 C   0  0
    1.0340   -0.9320    0.0000 C   0  0
    1.3530   -1.6790    0.0000 C   0  0
    0.8470   -2.3120    0.0000 O   0  0
    1.2170   -3.0420    0.0000 C   0  0
    0.7520   -3.7220    0.0000 C   0  0
    1.1100   -4.4650    0.0000 C   0  0
    1.9320   -4.5270    0.0000 C   0  0
    2.3970   -3.8450    0.0000 C   0  0
    2.0390   -3.1020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 32  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 40  2  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01732

> <Synonyms>
(4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One

> <Origin>
Drug

> <PreferredName>
(4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One

> <Canonical_Smiles>
OC1C(O)C(COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)C1COc5ccccc5

> <MMDid>
36383

> <Molecular_Formula>
C33H34N2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.246773

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    2.4070    1.2160    0.0000 O   0  0
    1.6920    1.6280    0.0000 C   0  0
    1.6920    2.4530    0.0000 O   0  0
    0.9780    1.2160    0.0000 C   0  0
    0.2630    1.6280    0.0000 O   0  0
    0.9780    0.3910    0.0000 N   0  0
    0.2630   -0.0220    0.0000 C   0  0
   -0.4510    0.3910    0.0000 C   0  0
   -1.1660   -0.0220    0.0000 C   0  0
   -1.8800    0.3910    0.0000 C   0  0
   -2.5950   -0.0220    0.0000 C   0  0
   -2.5950   -0.8470    0.0000 C   0  0
   -1.8800   -1.2590    0.0000 C   0  0
   -1.1660   -0.8470    0.0000 C   0  0
   -0.4510   -1.2590    0.0000 C   0  0
    0.2630   -0.8470    0.0000 C   0  0
    0.9780   -1.2590    0.0000 C   0  0
    1.6920   -0.8470    0.0000 O   0  0
    0.9780   -2.0840    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01734

> <Synonyms>
3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O

> <MMDid>
36384

> <Molecular_Formula>
C13H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.048074

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.1020    1.0020    0.0000 N   0  3
    0.1020    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 Cl  0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  5
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
M  CHG  2   1   1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01735

> <Synonyms>
3-Chloroalaninate

> <Origin>
Drug

> <PreferredName>
3-Chloroalaninate

> <Canonical_Smiles>
[NH3+]C(CCl)C(=O)[O-]

> <MMDid>
36385

> <Molecular_Formula>
C3H6ClNO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.00870671

$$$$

  SciTegic01210910592D

 21 20  0  0  0  0            999 V2000
    6.6580    0.4230    0.0000 C   0  0
    5.9580   -0.0140    0.0000 C   0  0
    5.2300    0.3740    0.0000 C   0  0
    4.5300   -0.0620    0.0000 C   0  0
    3.8020    0.3260    0.0000 C   0  0
    3.1020   -0.1110    0.0000 C   0  0
    2.3740    0.2770    0.0000 C   0  0
    1.6740   -0.1590    0.0000 C   0  0
    0.9450    0.2290    0.0000 C   0  0
    0.2450   -0.2080    0.0000 C   0  0
   -0.4830    0.1800    0.0000 C   0  0
   -1.1830   -0.2560    0.0000 C   0  0
   -1.1550   -1.0810    0.0000 O   0  0
   -1.9110    0.1320    0.0000 N   0  0
   -2.6110   -0.3050    0.0000 C   0  0
   -3.3390    0.0830    0.0000 C   0  0
   -4.0390   -0.3530    0.0000 C   0  0
   -4.7670    0.0350    0.0000 N   0  3
   -5.1550   -0.6930    0.0000 C   0  0
   -4.3790    0.7630    0.0000 C   0  0
   -5.4950    0.4230    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  CHG  2  18   1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01736

> <Synonyms>
[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium

> <Origin>
Drug

> <PreferredName>
[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

> <MMDid>
36386

> <Molecular_Formula>
C17H36N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.277678

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
    1.0720    2.5990    0.0000 C   0  0
    0.3570    2.1860    0.0000 O   0  0
    0.3570    1.3610    0.0000 C   0  0
    1.0720    0.9490    0.0000 O   0  0
   -0.3570    0.9490    0.0000 C   0  0
   -1.0720    1.3610    0.0000 C   0  0
   -1.0720    2.1860    0.0000 C   0  0
   -0.3570    2.5990    0.0000 C   0  0
   -0.3570    3.4240    0.0000 C   0  0
   -1.0720    3.8360    0.0000 C   0  0
   -1.7860    3.4240    0.0000 C   0  0
   -1.7860    2.5990    0.0000 C   0  0
   -2.5010    3.8360    0.0000 C   0  0
   -3.2150    3.4240    0.0000 N   0  0
   -2.5010    4.6610    0.0000 N   0  0
   -0.3570    0.1240    0.0000 N   0  0
    0.3570   -0.2890    0.0000 C   0  0
    1.0720    0.1240    0.0000 O   0  0
    0.3570   -1.1140    0.0000 C   0  0
    1.0720   -1.5260    0.0000 N   0  0
    1.0720   -2.3510    0.0000 S   0  0
    1.8970   -2.3510    0.0000 O   0  0
    0.2470   -2.3510    0.0000 O   0  0
    1.0720   -3.1760    0.0000 C   0  0
    0.3570   -3.5890    0.0000 C   0  0
    0.3570   -4.4140    0.0000 C   0  0
    1.0720   -4.8260    0.0000 C   0  0
    1.0720   -5.6510    0.0000 C   0  0
    1.7860   -4.4140    0.0000 C   0  0
    1.7860   -3.5890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 24 30  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01737

> <Synonyms>
Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester

> <Origin>
Drug

> <PreferredName>
Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester

> <Canonical_Smiles>
COC(=O)C(Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c2ccc(C)cc2

> <MMDid>
36387

> <Molecular_Formula>
C20H24N4O5S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.146742

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    1.1070    0.8370    0.0000 N   0  0
    0.9510    0.0270    0.0000 C   0  0
    1.5750   -0.5130    0.0000 C   0  0
    2.3540   -0.2430    0.0000 O   0  0
    0.1720   -0.2430    0.0000 C   0  0
   -0.4520    0.2970    0.0000 O   0  0
   -1.2320    0.0270    0.0000 P   0  0
   -0.9620   -0.7520    0.0000 O   0  0
   -1.5020    0.8070    0.0000 O   0  0
   -2.0110   -0.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01738

> <Synonyms>
O-Phosphoethanolamine

> <Origin>
Drug

> <PreferredName>
O-Phosphoethanolamine

> <Canonical_Smiles>
NC(CO)COP(=O)(O)O

> <MMDid>
36388

> <Molecular_Formula>
C3H10NO5P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.029661

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -2.9530   -0.4590    0.0000 C   0  0
   -2.2840    0.0230    0.0000 C   0  0
   -1.5310   -0.3150    0.0000 C   0  0
   -0.8620    0.1670    0.0000 C   0  0
   -0.1090   -0.1710    0.0000 C   0  0
    0.0590   -0.9790    0.0000 N   0  0
    0.8790   -1.0680    0.0000 C   0  0
    1.2180   -0.3160    0.0000 Se  0  0
    0.6070    0.2390    0.0000 C   0  0
    0.6960    1.0590    0.0000 C   0  0
    1.4510    1.3920    0.0000 C   0  0
    1.5400    2.2120    0.0000 C   0  0
    1.2890   -1.7840    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
  7 13  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01740

> <Synonyms>
2-Amino-4-Butyl-5-Propylselenazole

> <Origin>
Drug

> <PreferredName>
2-Amino-4-Butyl-5-Propylselenazole

> <Canonical_Smiles>
CCCCC1=NC(=[Se]=C1CCC)N

> <MMDid>
36389

> <Molecular_Formula>
C10H18N2Se

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.0694746

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    4.2530   -1.5860    0.0000 N   0  0
    4.2530   -0.7610    0.0000 C   0  0
    4.9670   -0.3490    0.0000 N   0  3
    3.5380   -0.3490    0.0000 C   0  0
    3.5380    0.4760    0.0000 C   0  0
    2.8240    0.8890    0.0000 C   0  0
    2.1100    0.4760    0.0000 C   0  0
    1.3250    0.7310    0.0000 N   0  0
    0.8400    0.0640    0.0000 C   0  0
    1.3250   -0.6040    0.0000 N   0  0
    2.1100   -0.3490    0.0000 C   0  0
    2.8240   -0.7610    0.0000 C   0  0
    0.0150    0.0640    0.0000 C   0  0
   -0.3980    0.7780    0.0000 C   0  0
   -1.2220    0.7780    0.0000 C   0  0
   -1.6350    0.0640    0.0000 C   0  0
   -1.2220   -0.6510    0.0000 C   0  0
   -0.3980   -0.6510    0.0000 C   0  0
    0.0150   -1.3650    0.0000 O   0  5
   -1.6350   -1.3650    0.0000 C   0  0
   -2.4600   -1.3650    0.0000 C   0  0
   -2.8720   -2.0800    0.0000 C   0  0
   -2.4600   -2.7940    0.0000 C   0  0
   -1.6350   -2.7940    0.0000 C   0  0
   -1.2220   -2.0800    0.0000 C   0  0
   -0.3980   -2.0800    0.0000 F   0  0
   -1.6350    1.4930    0.0000 C   0  0
   -1.2220    2.2070    0.0000 C   0  0
   -1.6350    2.9220    0.0000 C   0  0
   -2.4600    2.9220    0.0000 O   0  5
   -1.2220    3.6360    0.0000 O   0  0
   -2.4600    1.4930    0.0000 C   0  0
   -2.8720    0.7780    0.0000 O   0  5
   -2.8720    2.2070    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 15 27  1  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 32 34  2  0
M  CHG  4   3   1  19  -1  30  -1  33  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01741

> <Synonyms>
CRA_17693

> <Origin>
Drug

> <PreferredName>
CRA_17693

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3cc(cc(c3[O-])c4ccccc4F)C(CC(=O)[O-])C(=O)[O-]

> <MMDid>
36390

> <Molecular_Formula>
C24H17FN4O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
460.1172012

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
    0.5000   -1.7740    0.0000 C   0  0
    0.5000   -0.9490    0.0000 C   0  0
    1.2150   -0.5360    0.0000 C   0  0
    1.2150    0.2890    0.0000 C   0  0
    0.5000    0.7010    0.0000 C   0  0
   -0.2140    0.2890    0.0000 N   0  0
   -0.2140   -0.5360    0.0000 C   0  0
   -0.9290    0.7010    0.0000 C   0  0
   -1.6430    0.2890    0.0000 C   0  0
   -0.9290    1.5260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01742

> <Synonyms>
(3r)-1-Acetyl-3-Methylpiperidine

> <Origin>
Drug

> <PreferredName>
(3r)-1-Acetyl-3-Methylpiperidine

> <Canonical_Smiles>
CC1CCCN(C1)C(=O)C

> <MMDid>
36391

> <Molecular_Formula>
C8H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.115364

$$$$

  SciTegic01210910592D

 94 97  0  0  1  0            999 V2000
    0.1950   -9.0000    0.0000 C   0  0
    0.9470   -8.6580    0.0000 C   0  0
    1.4530   -9.3110    0.0000 O   0  0
    1.2210   -7.8720    0.0000 C   0  0
    2.0250   -8.0260    0.0000 N   0  0
    2.8420   -7.8610    0.0000 C   0  0
    2.9170   -8.6710    0.0000 O   0  0
    3.5260   -7.4060    0.0000 C   0  0
    3.9750   -6.7230    0.0000 N   0  0
    4.1370   -5.9040    0.0000 C   0  0
    4.9020   -6.1840    0.0000 O   0  0
    3.9750   -5.0950    0.0000 C   0  0
    4.7240   -4.7310    0.0000 C   0  0
    5.4340   -5.1470    0.0000 C   0  0
    6.2160   -4.9110    0.0000 C   0  0
    6.8320   -5.4530    0.0000 N   0  0
    6.7100   -6.2670    0.0000 O   0  0
    7.5800   -5.1110    0.0000 C   0  0
    8.2320   -5.6120    0.0000 O   0  0
    3.5150   -4.4160    0.0000 N   0  0
    2.8270   -3.9580    0.0000 C   0  0
    3.1830   -3.2180    0.0000 O   0  0
    2.0180   -3.7980    0.0000 C   0  0
    1.2030   -3.9590    0.0000 C   0  0
    0.5190   -4.4300    0.0000 C   0  0
    0.0660   -5.1160    0.0000 C   0  0
   -0.0910   -5.9180    0.0000 C   0  0
    0.0710   -6.7190    0.0000 N   0  0
    0.5370   -7.4120    0.0000 C   0  0
   -0.1800   -7.7890    0.0000 O   0  0
    1.9640   -2.9680    0.0000 N   0  0
    1.2540   -2.5520    0.0000 C   0  0
    0.5200   -2.9240    0.0000 O   0  0
    1.2800   -1.7300    0.0000 C   0  0
    1.9940   -1.3220    0.0000 C   0  0
    2.7080   -1.7320    0.0000 C   0  0
    3.4140   -1.3080    0.0000 C   0  0
    4.1370   -1.7040    0.0000 N   0  0
    4.2080   -2.5250    0.0000 O   0  0
    4.8540   -1.2970    0.0000 C   0  0
    5.5690   -1.7070    0.0000 O   0  0
    0.5590   -1.3340    0.0000 N   0  0
    0.5550   -0.5100    0.0000 C   0  0
    1.2660   -0.0920    0.0000 O   0  0
   -0.1630   -0.1040    0.0000 C   0  0
   -0.8740   -0.5230    0.0000 C   0  0
   -0.8670   -1.3480    0.0000 O   0  0
   -0.1690    0.7200    0.0000 N   0  0
   -0.8880    1.1210    0.0000 C   0  0
   -1.6000    0.7080    0.0000 O   0  0
   -0.9030    1.9420    0.0000 C   0  0
   -0.1820    2.3300    0.0000 C   0  0
   -0.0980    3.1420    0.0000 C   0  0
    0.5560    3.6340    0.0000 C   0  0
    0.5130    4.4540    0.0000 N   0  0
    1.2280    4.8600    0.0000 C   0  0
    1.9430    4.4500    0.0000 N   0  0
    1.2170    5.6840    0.0000 N   0  0
   -1.6170    2.3440    0.0000 N   0  0
   -1.6430    3.1620    0.0000 C   0  0
   -1.0880    3.7650    0.0000 O   0  0
   -2.3380    3.5920    0.0000 C   0  0
   -3.0250    3.1500    0.0000 C   0  0
   -3.8250    3.3320    0.0000 O   0  0
   -2.3100    4.4040    0.0000 N   0  0
   -2.9650    4.8760    0.0000 C   0  0
   -3.6550    4.4640    0.0000 O   0  0
   -3.0680    5.6650    0.0000 C   0  0
   -2.3550    6.0740    0.0000 C   0  0
   -2.3600    6.8970    0.0000 C   0  0
   -3.0810    7.3070    0.0000 N   0  0
   -3.7980    6.8870    0.0000 C   0  0
   -3.7980    6.0650    0.0000 N   0  0
   -4.5260    5.6510    0.0000 C   0  0
   -4.5340    4.8200    0.0000 C   0  0
   -5.2520    4.3980    0.0000 C   0  0
   -5.1940    3.5450    0.0000 O   0  0
   -5.9530    4.8080    0.0000 C   0  0
   -6.6400    4.3740    0.0000 O   0  0
   -5.9610    5.6450    0.0000 C   0  0
   -5.2350    6.0520    0.0000 C   0  0
   -5.2300    6.8810    0.0000 C   0  0
   -4.5130    7.2950    0.0000 C   0  0
   -4.5190    8.1130    0.0000 N   0  0
   -5.2370    8.5160    0.0000 C   0  0
   -5.9480    8.0970    0.0000 O   0  0
   -5.2440    9.3410    0.0000 C   0  0
   -5.9620    9.7470    0.0000 C   0  0
   -5.9690   10.5720    0.0000 C   0  0
   -5.2580   10.9910    0.0000 O   0  0
   -6.6870   10.9790    0.0000 O   0  0
    4.1500   -7.9630    0.0000 C   0  0
    4.9480   -7.7460    0.0000 C   0  0
    4.1790   -8.7890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 29  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 92  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 42  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 48  1  0
 46 47  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 59  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 62 65  1  0
 63 64  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 68 73  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 83  1  0
 73 74  1  0
 74 75  1  0
 74 81  2  0
 75 76  2  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  2  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
 85 86  2  0
 85 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  2  0
 92 93  1  0
 92 94  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01743

> <Synonyms>
Pyoverdine-Chromophore

> <Origin>
Drug

> <PreferredName>
Pyoverdine-Chromophore

> <Canonical_Smiles>
CC(O)C1NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CCCCNC1=O)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2c4cc(O)c(O)cc4C=C3NC(=O)CCC(=O)O)C(C)O

> <MMDid>
36392

> <Molecular_Formula>
C55H85N17O22

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1335.605513

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
    0.8410   -4.5030    0.0000 C   0  0
    0.8440   -3.6800    0.0000 O   0  0
    0.0790   -3.3950    0.0000 C   0  0
   -0.6650   -3.7430    0.0000 O   0  0
   -0.1450   -2.6090    0.0000 C   0  0
    0.5250   -2.2020    0.0000 C   0  0
    0.5270   -1.3790    0.0000 C   0  0
   -0.2190   -0.9460    0.0000 N   0  0
   -0.9080   -1.3870    0.0000 C   0  0
   -0.9000   -2.2160    0.0000 C   0  0
   -0.1630   -0.0250    0.0000 C   0  0
   -1.0240   -0.0610    0.0000 O   0  0
    0.5200    0.5980    0.0000 C   0  0
    1.3760    0.7700    0.0000 C   0  0
    1.5480    0.0040    0.0000 C   0  0
    1.0640   -0.6280    0.0000 C   0  0
    1.4060   -1.3930    0.0000 C   0  0
    2.2050   -1.4740    0.0000 C   0  0
    2.6710   -0.8040    0.0000 C   0  0
    2.3580   -0.0530    0.0000 C   0  0
    3.4400   -0.7910    0.0000 C   0  0
    3.8330   -0.0800    0.0000 N   0  0
    3.5020   -1.6170    0.0000 N   0  0
    0.6220    1.4580    0.0000 N   0  0
   -0.0750    1.9210    0.0000 S   0  0
   -0.5270    1.2080    0.0000 O   0  0
    0.3310    2.6520    0.0000 O   0  0
   -0.8730    2.1070    0.0000 C   0  0
   -0.8970    2.9200    0.0000 C   0  0
   -1.6200    3.3020    0.0000 C   0  0
   -2.3060    2.8530    0.0000 C   0  0
   -3.0520    3.2220    0.0000 C   0  0
   -3.7470    2.7740    0.0000 C   0  0
   -3.7100    1.9460    0.0000 C   0  0
   -2.9790    1.5750    0.0000 C   0  0
   -2.3060    2.0250    0.0000 C   0  0
   -1.5780    1.6510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 28 37  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01745

> <Synonyms>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester

> <Origin>
Drug

> <PreferredName>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester

> <Canonical_Smiles>
COC(=O)C1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3

> <MMDid>
36393

> <Molecular_Formula>
C27H30N4O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.193692

$$$$

  SciTegic01210910592D

 55 60  0  0  1  0            999 V2000
   -3.4400   -3.4210    0.0000 C   0  0
   -4.1720   -2.9740    0.0000 C   0  0
   -4.5270   -3.7460    0.0000 O   0  0
   -4.3640   -2.1100    0.0000 N   0  0
   -4.1330   -1.2470    0.0000 C   0  0
   -3.3590   -1.7250    0.0000 C   0  0
   -2.5230   -1.9890    0.0000 C   0  0
   -1.6840   -1.8000    0.0000 C   0  0
   -1.0880   -1.1660    0.0000 N   0  0
   -0.3830   -0.6230    0.0000 O   0  0
    0.0780    0.1700    0.0000 Fe  0  0
    0.4560   -0.7030    0.0000 O   0  0
    1.0490   -1.4300    0.0000 N   0  0
    1.8610   -1.8960    0.0000 C   0  0
    2.7800   -1.7770    0.0000 C   0  0
    3.5150   -1.1910    0.0000 C   0  0
    3.8480   -0.2790    0.0000 C   0  0
    4.5780   -0.7060    0.0000 N   0  0
    5.0670   -0.0310    0.0000 C   0  0
    5.8900   -0.2370    0.0000 O   0  0
    4.4420    0.6020    0.0000 C   0  0
    3.5600    1.3060    0.0000 C   0  0
    2.7360    1.9040    0.0000 C   0  0
    1.7540    2.0100    0.0000 C   0  0
    0.7830    1.8650    0.0000 N   0  0
    0.6110    0.9840    0.0000 O   0  0
   -0.1810    2.0040    0.0000 C   0  0
   -0.0830    1.1140    0.0000 O   0  0
   -1.0720    2.3360    0.0000 C   0  0
   -2.0280    2.3770    0.0000 C   0  0
   -2.2010    3.2050    0.0000 C   0  0
   -2.9260    2.0340    0.0000 C   0  0
   -3.6950    1.4660    0.0000 C   0  0
   -4.1490    0.6240    0.0000 O   0  0
   -4.3440   -0.3100    0.0000 C   0  0
   -5.1900   -0.2900    0.0000 O   0  0
    4.8190    1.2190    0.0000 N   0  0
    3.9620    0.7330    0.0000 C   0  0
    4.2000    1.6300    0.0000 O   0  0
    1.2770   -0.6170    0.0000 C   0  0
    0.9120    0.1200    0.0000 O   0  0
    1.9670   -1.0400    0.0000 C   0  0
    2.1640   -0.2020    0.0000 C   0  0
    2.8160   -0.6850    0.0000 C   0  0
    1.9210    0.6300    0.0000 C   0  0
    2.5720    1.1840    0.0000 C   0  0
    2.9210    0.4380    0.0000 O   0  0
   -0.7800    0.1730    0.0000 O   0  0
   -1.4000   -0.3820    0.0000 C   0  0
   -2.0280    0.2090    0.0000 C   0  0
   -2.2490    1.0400    0.0000 C   0  0
   -1.4680    1.2700    0.0000 C   0  0
   -3.0620    0.7280    0.0000 C   0  0
   -2.7500   -0.0830    0.0000 C   0  0
   -3.2560   -0.7160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 35  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 49  1  0
 10 11  1  0
 11 12  1  0
 11 26  1  0
 11 28  1  0
 11 41  1  0
 11 48  1  0
 12 13  1  0
 13 14  1  0
 13 40  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 38  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 37  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 38 39  2  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01747

> <Synonyms>
Coprogen

> <Origin>
Drug

> <PreferredName>
Coprogen

> <Canonical_Smiles>
CC(=O)NC1CCCN2O[Fe]345(ON(CCCC6NC(=O)C(CCCN(O3)C(=O4)\C=C(\C)/CCOC1=O)NC6=O)C(=O5)\C=C(\C)/CCO)O=C2\C=C(/C)\CCO

> <MMDid>
36394

> <Molecular_Formula>
C35H53FeN6O13

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
819.3066788

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.1460   -2.8260    0.0000 N   0  0
   -0.6790   -2.8260    0.0000 S   0  0
   -1.5040   -2.8260    0.0000 O   0  0
   -0.6790   -3.6510    0.0000 O   0  0
   -0.6790   -2.0010    0.0000 C   0  0
    0.0360   -1.5880    0.0000 C   0  0
    0.0360   -0.7630    0.0000 C   0  0
   -0.6790   -0.3510    0.0000 C   0  0
   -1.3930   -0.7630    0.0000 C   0  0
   -1.3930   -1.5880    0.0000 C   0  0
   -0.6790    0.4740    0.0000 C   0  0
   -1.3930    0.8870    0.0000 O   0  0
    0.0360    0.8870    0.0000 N   0  0
    0.0360    1.7120    0.0000 C   0  0
    0.7500    2.1240    0.0000 C   0  0
    1.4650    1.7120    0.0000 C   0  0
    2.1790    2.1240    0.0000 C   0  0
    2.1790    2.9490    0.0000 C   0  0
    1.4650    3.3620    0.0000 C   0  0
    0.7500    2.9490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01748

> <Synonyms>
N-Benzyl-4-Sulfamoyl-Benzamide

> <Origin>
Drug

> <PreferredName>
N-Benzyl-4-Sulfamoyl-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2

> <MMDid>
36395

> <Molecular_Formula>
C14H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.072514

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 O   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 O   0  0
   -1.7860   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01749

> <Synonyms>
1,2-Dimethoxyethane

> <Origin>
Drug

> <PreferredName>
1,2-Dimethoxyethane

> <Canonical_Smiles>
COCCOC

> <MMDid>
36396

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.5850   -2.5120    0.0000 O   0  0
   -0.1300   -2.9250    0.0000 C   0  0
   -0.1300   -3.7500    0.0000 O   0  0
   -0.8440   -2.5120    0.0000 C   0  0
   -0.8440   -1.6880    0.0000 C   0  0
   -0.1300   -1.2750    0.0000 C   0  0
   -0.1300   -0.4500    0.0000 C   0  0
    0.5850   -0.0380    0.0000 I   0  0
   -0.8440   -0.0380    0.0000 C   0  0
   -0.8440    0.7880    0.0000 O   0  0
   -0.1300    1.2000    0.0000 C   0  0
    0.5850    0.7880    0.0000 C   0  0
    1.2990    1.2000    0.0000 C   0  0
    2.0140    0.7880    0.0000 I   0  0
    1.2990    2.0250    0.0000 C   0  0
    2.0140    2.4380    0.0000 O   0  0
    0.5850    2.4380    0.0000 C   0  0
    0.5850    3.2620    0.0000 I   0  0
   -0.1300    2.0250    0.0000 C   0  0
   -1.5590   -0.4500    0.0000 C   0  0
   -2.2730   -0.0380    0.0000 I   0  0
   -1.5590   -1.2750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 22  2  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 20  2  0
 10 11  1  0
 11 12  1  0
 11 19  2  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01751

> <Synonyms>
3,3',5,5'-Tetraiodothyroacetic Acid

> <Origin>
Drug

> <PreferredName>
3,3',5,5'-Tetraiodothyroacetic Acid

> <Canonical_Smiles>
OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1

> <MMDid>
36397

> <Molecular_Formula>
C14H8I4O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.660132

$$$$

  SciTegic01210910592D

 49 53  0  0  1  0            999 V2000
    3.5840    3.4100    0.0000 N   0  0
    3.3580    2.6170    0.0000 C   0  0
    2.5590    2.4140    0.0000 O   0  0
    3.9340    2.0260    0.0000 C   0  0
    3.7090    1.2320    0.0000 C   0  0
    4.2840    0.6420    0.0000 N   0  3
    5.0840    0.8430    0.0000 C   0  0
    5.3090    1.6360    0.0000 C   0  0
    4.7340    2.2280    0.0000 C   0  0
    4.9590    3.0220    0.0000 O   0  0
    4.0660   -0.1500    0.0000 C   0  0
    3.2910   -0.4330    0.0000 O   0  0
    3.3230   -1.2560    0.0000 C   0  0
    2.7330   -1.8260    0.0000 C   0  0
    1.9990   -1.4670    0.0000 O   0  0
    1.3360   -1.9900    0.0000 P   0  0
    1.8090   -2.6870    0.0000 O   0  0
    1.0300   -1.2110    0.0000 O   0  0
    0.6050   -2.4170    0.0000 O   0  0
   -0.2100   -2.2180    0.0000 P   0  0
   -0.4810   -3.0100    0.0000 O   0  0
    0.0110   -1.4100    0.0000 O   0  0
   -0.9980   -1.9230    0.0000 O   0  0
   -1.0250   -1.0980    0.0000 C   0  0
   -1.7590   -0.7460    0.0000 C   0  0
   -1.9750    0.0480    0.0000 O   0  0
   -2.8000    0.0980    0.0000 C   0  0
   -3.0920   -0.6950    0.0000 C   0  0
   -3.8500   -1.1020    0.0000 O   0  0
   -4.6110   -0.7080    0.0000 P   0  0
   -5.0740   -1.3990    0.0000 O   0  0
   -4.0290   -0.1260    0.0000 O   0  0
   -5.3460   -0.2960    0.0000 O   0  0
   -2.4450   -1.1950    0.0000 C   0  0
   -2.5580   -1.9960    0.0000 O   0  0
   -2.9890    0.9530    0.0000 N   0  0
   -2.5150    1.6350    0.0000 C   0  0
   -3.0090    2.3060    0.0000 N   0  0
   -3.7760    2.0480    0.0000 C   0  0
   -4.4740    2.4810    0.0000 C   0  0
   -4.4340    1.6930    0.0000 N   0  0
   -5.2160    2.0680    0.0000 N   0  0
   -5.2330    1.2430    0.0000 C   0  0
   -4.5260    0.8160    0.0000 N   0  0
   -3.7760    1.2090    0.0000 C   0  0
    4.1160   -1.4830    0.0000 C   0  0
    4.3930   -2.2580    0.0000 O   0  0
    4.5760   -0.7980    0.0000 C   0  0
    5.4010   -0.7710    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  2  0
  6  7  1  0
  6 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 11 48  1  0
 12 13  1  0
 13 14  1  0
 13 46  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 34  1  0
 26 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 28 34  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  2  0
 34 35  1  0
 36 37  1  0
 36 45  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
M  CHG  1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01753

> <Synonyms>
4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate

> <Origin>
Drug

> <PreferredName>
4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate

> <Canonical_Smiles>
NC(=O)C1C=[N+](C=CC1=O)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
36398

> <Molecular_Formula>
C21H29N7O18P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
760.078748

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.5370    1.0000    0.0000 O   0  0
    2.5370   -1.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 O   0  0
    4.2690    1.0000    0.0000 N   0  0
    5.1350    0.5000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
    4.2690   -1.0000    0.0000 C   0  0
    3.4030   -0.5000    0.0000 C   0  0
    6.0290    1.0350    0.0000 C   0  0
    6.0290   -1.0350    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0
    6.9350    0.5210    0.0000 C   0  0
    6.9350   -0.5210    0.0000 C   0  0
  1  7  1  0
  2  9  1  0
  3  8  2  0
  4  5  1  0
  4  7  1  0
  4 12  1  0
  5  6  2  0
  5 10  1  0
  6  8  1  0
  6 11  1  0
  7  9  2  0
  8  9  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01754

> <Synonyms>
3,4-Dihydroxy-1-Methylquinolin-2(1h)-One

> <Origin>
Drug

> <PreferredName>
3,4-Dihydroxy-1-Methylquinolin-2(1h)-One

> <Canonical_Smiles>
CN1C(=C(O)C(=O)c2ccccc12)O

> <MMDid>
36399

> <Molecular_Formula>
C10H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.058244

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    3.5020   -4.5800    0.0000 C   0  0
    3.5880   -3.7600    0.0000 C   0  0
    2.9200   -3.2750    0.0000 C   0  0
    2.1670   -3.6100    0.0000 C   0  0
    3.0070   -2.4540    0.0000 C   0  0
    3.7600   -2.1180    0.0000 N   0  0
    2.3390   -1.9690    0.0000 C   0  0
    1.5860   -2.3050    0.0000 O   0  0
    2.4260   -1.1490    0.0000 N   0  0
    1.7580   -0.6640    0.0000 S   0  0
    2.2430    0.0040    0.0000 O   0  0
    1.2730   -1.3310    0.0000 O   0  0
    1.0910   -0.1790    0.0000 N   0  0
    0.3370   -0.5140    0.0000 C   0  0
   -0.3300   -0.0300    0.0000 C   0  0
   -0.3300    0.7960    0.0000 O   0  0
   -1.1150    1.0500    0.0000 C   0  0
   -1.6000    0.3830    0.0000 C   0  0
   -2.4250    0.3830    0.0000 O   0  0
   -1.1150   -0.2840    0.0000 C   0  0
   -1.3700   -1.0690    0.0000 O   0  0
   -1.3700    1.8350    0.0000 N   0  0
   -0.8850    2.5020    0.0000 C   0  0
   -1.3700    3.1700    0.0000 N   0  0
   -2.1550    2.9150    0.0000 C   0  0
   -2.8690    3.3280    0.0000 C   0  0
   -2.8690    4.1520    0.0000 N   0  0
   -3.5840    2.9150    0.0000 N   0  0
   -3.5840    2.0900    0.0000 C   0  0
   -2.8690    1.6780    0.0000 N   0  0
   -2.1550    2.0900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  1  0
 22 31  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 31  2  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01755

> <Synonyms>
N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone

> <Origin>
Drug

> <PreferredName>
N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone

> <Canonical_Smiles>
CCC(C)C(N)C(=O)NS(=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
36400

> <Molecular_Formula>
C16H26N8O6S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.169603

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    1.2250   -0.7660    0.0000 N   0  0
    0.5100   -1.1790    0.0000 C   0  0
   -0.2040   -0.7660    0.0000 C   0  0
   -0.2040    0.0590    0.0000 C   0  0
    0.5100    0.4710    0.0000 C   0  0
    0.5100    1.2960    0.0000 C   0  0
   -0.2040    1.7090    0.0000 C   0  0
   -0.2040    2.5340    0.0000 O   0  0
   -0.9190    1.2960    0.0000 C   0  0
   -1.6330    1.7090    0.0000 I   0  0
   -0.9190    0.4710    0.0000 C   0  0
    0.5100   -2.0040    0.0000 C   0  0
   -0.2040   -2.4160    0.0000 O   0  0
    1.2250   -2.4160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01758

> <Synonyms>
3-Iodo-Tyrosine

> <Origin>
Drug

> <PreferredName>
3-Iodo-Tyrosine

> <Canonical_Smiles>
NC(Cc1ccc(O)c(I)c1)C(=O)O

> <MMDid>
36401

> <Molecular_Formula>
C9H10INO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.970537

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    1.1040   -1.4620    0.0000 C   0  0
    0.3900   -1.0500    0.0000 O   0  0
    0.3900   -0.2250    0.0000 C   0  0
    1.1040    0.1880    0.0000 N   0  0
    1.1040    1.0120    0.0000 C   0  0
    0.3900    1.4250    0.0000 C   0  0
   -0.3250    1.0120    0.0000 N   0  0
   -0.3250    0.1880    0.0000 C   0  0
   -1.0390   -0.2250    0.0000 C   0  0
   -1.0390   -1.0500    0.0000 C   0  0
   -1.7540    0.1880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01760

> <Synonyms>
2-Methoxy-3-Isopropylpyrazine

> <Origin>
Drug

> <PreferredName>
2-Methoxy-3-Isopropylpyrazine

> <Canonical_Smiles>
COc1nccnc1C(C)C

> <MMDid>
36402

> <Molecular_Formula>
C8H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.094963

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
    5.7170    2.9910    0.0000 F   0  0
    4.3780    4.4770    0.0000 F   0  0
    5.7910    4.4030    0.0000 F   0  0
    2.5880   -3.9110    0.0000 N   0  0
    4.7860   -0.9620    0.0000 N   0  0
    3.3080   -0.3040    0.0000 N   0  0
    6.6230    0.0320    0.0000 N   0  0
    8.3550    0.0320    0.0000 N   0  0
    7.4890    1.5320    0.0000 N   0  0
    3.4010   -2.0840    0.0000 C   0  0
    2.4070   -2.1880    0.0000 C   0  0
    3.9890   -2.8920    0.0000 C   0  0
    2.0000   -3.1020    0.0000 C   0  0
    3.5820   -3.8060    0.0000 C   0  0
    3.8080   -1.1700    0.0000 C   0  0
    4.8910    0.0320    0.0000 C   0  0
    3.9770    0.4390    0.0000 C   0  0
    5.5290   -1.6310    0.0000 C   0  0
    5.7570    0.5320    0.0000 C   0  0
    3.7690    1.4170    0.0000 C   0  0
    4.5120    2.0860    0.0000 C   0  0
    2.8180    1.7260    0.0000 C   0  0
    5.7570    1.5320    0.0000 C   0  0
    4.3040    3.0650    0.0000 C   0  0
    7.4890    0.5320    0.0000 C   0  0
    2.6100    2.7050    0.0000 C   0  0
    9.2210    0.5320    0.0000 C   0  0  2  0  0  0
    6.6230    2.0330    0.0000 C   0  0
    3.3530    3.3740    0.0000 C   0  0
    5.0480    3.7340    0.0000 C   0  0
   10.0870    0.0320    0.0000 C   0  0
    9.2210    1.5320    0.0000 C   0  0
   10.9530    0.5320    0.0000 C   0  0
   10.0870   -0.9680    0.0000 C   0  0
   11.8190    0.0320    0.0000 C   0  0
   10.9530   -1.4680    0.0000 C   0  0
   11.8190   -0.9680    0.0000 C   0  0
  1 30  1  0
  2 30  1  0
  3 30  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 18  1  0
  6 15  2  0
  6 17  1  0
  7 19  2  0
  7 25  1  0
  8 25  1  0
  8 27  1  0
  9 25  2  0
  9 28  1  0
 10 11  1  0
 10 12  1  0
 10 15  1  0
 11 13  1  0
 12 14  1  0
 16 17  2  0
 16 19  1  0
 17 20  1  0
 19 23  1  0
 20 21  2  0
 20 22  1  0
 21 24  1  0
 22 26  2  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
 26 29  1  0
 27 31  1  0
 27 32  1  1
 31 33  2  0
 31 34  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01761

> <Synonyms>
4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine

> <Origin>
Drug

> <PreferredName>
4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine

> <Canonical_Smiles>
C[C@H](Nc1nccc(n1)c2c(nc(C3CCNCC3)n2C)c4cccc(c4)C(F)(F)F)c5ccccc5

> <MMDid>
36403

> <Molecular_Formula>
C28H29F3N6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.2405786

$$$$

  SciTegic01210910592D

 48 52  0  0  1  0            999 V2000
    6.5860    1.3660    0.0000 N   0  0
    6.0120    1.9570    0.0000 C   0  0
    6.2360    2.7510    0.0000 S   0  0
    5.2120    1.7560    0.0000 C   0  0
    4.6370    2.3480    0.0000 C   0  0
    3.8370    2.1460    0.0000 C   0  0
    3.6120    1.3520    0.0000 C   0  0
    4.1870    0.7620    0.0000 N   0  3
    4.9870    0.9630    0.0000 C   0  0
    3.9690   -0.0300    0.0000 C   0  0
    3.1940   -0.3130    0.0000 O   0  0
    3.2260   -1.1370    0.0000 C   0  0
    2.6350   -1.7060    0.0000 C   0  0
    1.9020   -1.3480    0.0000 O   0  0
    1.2390   -1.8710    0.0000 P   0  0
    1.7120   -2.5670    0.0000 O   0  0
    0.9320   -1.0910    0.0000 O   0  5
    0.5080   -2.2980    0.0000 O   0  0
   -0.3070   -2.0980    0.0000 P   0  0
   -0.5780   -2.8900    0.0000 O   0  0
   -0.0860   -1.2900    0.0000 O   0  0
   -1.0960   -1.8030    0.0000 O   0  0
   -1.1220   -0.9780    0.0000 C   0  0
   -1.8560   -0.6260    0.0000 C   0  0
   -2.0720    0.1680    0.0000 O   0  0
   -2.8970    0.2180    0.0000 C   0  0
   -3.1890   -0.5750    0.0000 C   0  0
   -3.9470   -0.9820    0.0000 O   0  0
   -4.7080   -0.5880    0.0000 P   0  0
   -5.1710   -1.2790    0.0000 O   0  0
   -4.1260   -0.0060    0.0000 O   0  0
   -5.4430   -0.1760    0.0000 O   0  0
   -2.5420   -1.0750    0.0000 C   0  0
   -2.6560   -1.8760    0.0000 O   0  0
   -3.0860    1.0730    0.0000 N   0  0
   -2.6120    1.7540    0.0000 C   0  0
   -3.1060    2.4260    0.0000 N   0  0
   -3.8740    2.1670    0.0000 C   0  0
   -4.5720    2.6000    0.0000 C   0  0
   -4.5310    1.8130    0.0000 N   0  0
   -5.3130    2.1880    0.0000 N   0  0
   -5.3300    1.3630    0.0000 C   0  0
   -4.6230    0.9350    0.0000 N   0  0
   -3.8740    1.3290    0.0000 C   0  0
    4.0180   -1.3630    0.0000 C   0  0
    4.2960   -2.1380    0.0000 O   0  0
    4.4780   -0.6790    0.0000 C   0  0
    5.3030   -0.6510    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 47  1  0
 11 12  1  0
 12 13  1  0
 12 45  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 27 33  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 33 34  1  0
 35 36  1  0
 35 44  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 44  2  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01763

> <Synonyms>
Tatp

> <Origin>
Drug

> <PreferredName>
Tatp

> <Canonical_Smiles>
NC(=S)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
36404

> <Molecular_Formula>
C21H28N7O16P3S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.052615

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
   -0.2970    1.9370    0.0000 O   0  0
    0.5100    2.1090    0.0000 C   0  0
    0.7650    2.8930    0.0000 O   0  0
    1.0620    1.4960    0.0000 C   0  0
    0.8070    0.7110    0.0000 C   0  0
    0.0220    0.4560    0.0000 C   0  0
   -0.6920    0.8680    0.0000 N   0  0
   -1.4060    0.4560    0.0000 C   0  0
   -2.1210    0.8680    0.0000 O   0  0
   -1.4060   -0.3690    0.0000 C   0  0
   -2.1210   -0.7820    0.0000 C   0  0
   -2.1210   -1.6060    0.0000 C   0  0
   -1.4060   -2.0190    0.0000 C   0  0
   -0.6920   -1.6060    0.0000 C   0  0
   -0.6920   -0.7820    0.0000 C   0  0
    0.0220   -0.3690    0.0000 N   0  0
    0.8070   -0.6240    0.0000 C   0  0
    1.1430   -1.3780    0.0000 C   0  0
    1.9630   -1.4640    0.0000 C   0  0
    2.4480   -0.7960    0.0000 C   0  0
    2.1120   -0.0430    0.0000 C   0  0
    1.2920    0.0440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5 22  1  0
  6  7  1  0
  6 16  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01765

> <Synonyms>
(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid

> <Origin>
Drug

> <PreferredName>
(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid

> <Canonical_Smiles>
OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14

> <MMDid>
36405

> <Molecular_Formula>
C17H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.084793

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    1.6520    0.6440    0.0000 N   0  0
    1.6520   -0.1800    0.0000 C   0  0
    0.9380   -0.5930    0.0000 C   0  0
    0.2230   -0.1800    0.0000 C   0  0
    0.2230    0.6440    0.0000 C   0  0
   -0.4910    1.0570    0.0000 C   0  0
   -1.2060    0.6440    0.0000 C   0  0
   -1.9200    1.0570    0.0000 C   0  0
   -2.6350    0.6440    0.0000 C   0  0
   -2.6350   -0.1800    0.0000 C   0  0
   -1.9200   -0.5930    0.0000 C   0  0
   -1.2060   -0.1800    0.0000 C   0  0
   -0.4910   -0.5930    0.0000 C   0  0
    2.3670   -0.5930    0.0000 C   0  0
    2.3670   -1.4180    0.0000 O   0  0
    3.0810   -0.1800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01766

> <Synonyms>
Beta-(2-Naphthyl)-Alanine

> <Origin>
Drug

> <PreferredName>
Beta-(2-Naphthyl)-Alanine

> <Canonical_Smiles>
NC(Cc1ccc2ccccc2c1)C(=O)O

> <MMDid>
36406

> <Molecular_Formula>
C13H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.094629

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    3.1660   -2.3180    0.0000 N   0  0
    3.1660   -1.4930    0.0000 C   0  0
    3.8810   -1.0800    0.0000 N   0  3
    2.4520   -1.0800    0.0000 C   0  0
    2.4520   -0.2550    0.0000 C   0  0
    1.7370    0.1570    0.0000 C   0  0
    1.0230   -0.2550    0.0000 C   0  0
    0.2380    0.0000    0.0000 N   0  0
   -0.2470   -0.6680    0.0000 C   0  0
   -1.0720   -0.6680    0.0000 C   0  0
   -1.4840    0.0470    0.0000 C   0  0
   -1.1490    0.8000    0.0000 N   0  0
   -1.7620    1.3520    0.0000 C   0  0
   -1.7620    2.1770    0.0000 C   0  0
   -2.4760    2.5900    0.0000 C   0  0
   -3.1910    2.1770    0.0000 C   0  0
   -3.1910    1.3520    0.0000 C   0  0
   -2.4760    0.9400    0.0000 C   0  0
   -2.3050    0.1330    0.0000 N   0  0
    0.2380   -1.3350    0.0000 N   0  0
    1.0230   -1.0800    0.0000 C   0  0
    1.7370   -1.4930    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 22  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 21  2  0
  8  9  2  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01767

> <Synonyms>
Hemi-Babim

> <Origin>
Drug

> <PreferredName>
Hemi-Babim

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1

> <MMDid>
36407

> <Molecular_Formula>
C16H15N6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
291.136368

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
    2.7660   -0.3230    0.0000 C   0  0
    3.4140    0.1410    0.0000 C   0  0
    4.2260    0.1180    0.0000 O   0  0
    2.7680    0.6610    0.0000 N   0  0
    2.0160    0.3350    0.0000 C   0  0
    1.4500    0.9200    0.0000 C   0  0
    1.6600    1.7310    0.0000 O   0  0
    0.6780    0.7370    0.0000 C   0  0
    0.3920   -0.0720    0.0000 C   0  0
    0.9700   -0.6450    0.0000 O   0  0
    1.7760   -0.4750    0.0000 C   0  0
    2.2770   -1.1360    0.0000 C   0  0
    3.0960   -1.3280    0.0000 O   0  0
    1.9870   -1.8920    0.0000 C   0  0
    1.1740   -1.9910    0.0000 O   0  0
    2.5910   -2.4410    0.0000 C   0  0
    2.3160   -3.2180    0.0000 O   0  0
   -0.4520   -0.4130    0.0000 O   0  0
   -1.2230    0.0550    0.0000 C   0  0
   -1.2900    0.8800    0.0000 C   0  0
   -1.9670    1.3030    0.0000 C   0  0
   -2.6530    0.8900    0.0000 C   0  0
   -3.3100    1.2810    0.0000 C   0  0
   -4.0310    0.8880    0.0000 C   0  0
   -4.0380    0.0670    0.0000 C   0  0
   -4.7080   -0.3680    0.0000 O   0  0
   -3.3430   -0.3630    0.0000 O   0  0
   -2.6530    0.0140    0.0000 C   0  0
   -1.9250   -0.3660    0.0000 C   0  0
   -3.1940    2.1230    0.0000 C   0  0
   -0.1120    0.5020    0.0000 C   0  0
   -0.6470    1.0230    0.0000 O   0  0
   -0.0110    1.3610    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
  9 31  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 29  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  2  0
 23 30  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01768

> <Synonyms>
Methylumbelliferyl Sialic Acid

> <Origin>
Drug

> <PreferredName>
Methylumbelliferyl Sialic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(Oc2ccc3C(=CC(=O)Oc3c2)C)(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
36408

> <Molecular_Formula>
C21H25NO11

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.142764

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 N   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 S   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  0
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01769

> <Synonyms>
Double Oxidized Cysteine

> <Origin>
Drug

> <PreferredName>
Double Oxidized Cysteine

> <Canonical_Smiles>
NC(CS(=O)=O)C(=O)O

> <MMDid>
36409

> <Molecular_Formula>
C3H6NO4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.001755

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
   -2.0040   -4.2090    0.0000 C   0  0
   -2.0040   -3.3840    0.0000 C   0  0
   -1.2890   -2.9720    0.0000 C   0  0
   -0.5750   -3.3840    0.0000 C   0  0
   -1.2890   -2.1470    0.0000 C   0  0
   -0.5750   -1.7340    0.0000 C   0  0
   -0.5750   -0.9090    0.0000 C   0  0
    0.1400   -0.4970    0.0000 C   0  0
    0.8540   -0.9090    0.0000 C   0  0
    0.1400    0.3280    0.0000 C   0  0
    0.8540    0.7410    0.0000 C   0  0
    0.8540    1.5660    0.0000 C   0  0
    1.5690    1.9780    0.0000 C   0  0
    2.2830    1.5660    0.0000 C   0  0
    1.5690    2.8030    0.0000 C   0  0
    0.8540    3.2160    0.0000 C   0  0
    0.1400    2.8030    0.0000 C   0  0
    0.1400    1.9780    0.0000 C   0  0
   -0.4210    1.3730    0.0000 C   0  0
   -0.6650    1.7950    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01770

> <Synonyms>
All-Trans Axerophthene

> <Origin>
Drug

> <PreferredName>
All-Trans Axerophthene

> <Canonical_Smiles>
C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
36410

> <Molecular_Formula>
C20H30

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.23475

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    4.3570    0.7180    0.0000 N   0  0
    3.6420    1.1300    0.0000 C   0  0
    3.6420    1.9550    0.0000 N   0  3
    2.9280    0.7180    0.0000 C   0  0
    2.2140    1.1300    0.0000 C   0  0
    1.4990    0.7180    0.0000 C   0  0
    0.7140    0.9730    0.0000 C   0  0
    0.2300    0.3050    0.0000 C   0  0
    0.7140   -0.3620    0.0000 N   0  0
    1.4990   -0.1070    0.0000 C   0  0
    2.2140   -0.5200    0.0000 C   0  0
    2.9280   -0.1070    0.0000 C   0  0
    3.6420   -0.5200    0.0000 Cl  0  0
   -0.5950    0.3050    0.0000 C   0  0
   -1.0080    1.0200    0.0000 C   0  0
   -1.8330    1.0200    0.0000 C   0  0
   -2.2450    0.3050    0.0000 C   0  0
   -1.8330   -0.4090    0.0000 C   0  0
   -2.2450   -1.1240    0.0000 O   0  0
   -3.0700   -1.1240    0.0000 C   0  0
   -3.5550   -0.4560    0.0000 C   0  0
   -4.3400   -0.7110    0.0000 C   0  0
   -4.3400   -1.5360    0.0000 C   0  0
   -3.5550   -1.7910    0.0000 C   0  0
   -1.0080   -0.4090    0.0000 C   0  0
   -0.5950   -1.1240    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 25  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 25  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
M  CHG  2   3   1  26  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01771

> <Synonyms>
CRA_10991

> <Origin>
Drug

> <PreferredName>
CRA_10991

> <Canonical_Smiles>
NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]

> <MMDid>
36411

> <Molecular_Formula>
C20H20ClN3O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.12440471

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
   -1.0080   -2.3550    0.0000 C   0  0
   -1.2630   -1.5700    0.0000 N   0  0
   -0.7780   -0.9030    0.0000 C   0  0
   -1.2630   -0.2350    0.0000 C   0  0
   -2.0480   -0.4900    0.0000 C   0  0
   -2.7620   -0.0780    0.0000 C   0  0
   -3.4770   -0.4900    0.0000 C   0  0
   -4.1910   -0.0780    0.0000 F   0  0
   -3.4770   -1.3150    0.0000 C   0  0
   -2.7620   -1.7280    0.0000 C   0  0
   -2.0480   -1.3150    0.0000 C   0  0
   -1.0080    0.5490    0.0000 C   0  0
   -0.2240    0.8040    0.0000 C   0  0
   -0.2240    1.6290    0.0000 C   0  0
    0.4440    2.1140    0.0000 O   0  0
   -1.0080    1.8840    0.0000 N   0  0
   -1.4930    1.2170    0.0000 C   0  0
   -2.3180    1.2170    0.0000 O   0  0
    0.4440    0.3190    0.0000 C   0  0
    0.3580   -0.5010    0.0000 C   0  0
    1.0250   -0.9860    0.0000 C   0  0
    1.7790   -0.6500    0.0000 C   0  0
    1.8650    0.1700    0.0000 C   0  0
    2.6190    0.5050    0.0000 N   0  0
    3.2860    0.0210    0.0000 C   0  0
    4.0400    0.3560    0.0000 C   0  0
    4.1260    1.1770    0.0000 O   0  0
    4.7070   -0.1290    0.0000 C   0  0
    5.4610    0.2070    0.0000 O   0  0
    1.1980    0.6550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  2  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 12 17  1  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 30  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01772

> <Synonyms>
3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione

> <Origin>
Drug

> <PreferredName>
3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione

> <Canonical_Smiles>
Cn1cc(C2=C(C(=O)NC2=O)c3cccc(NCC(O)CO)c3)c4cc(F)ccc14

> <MMDid>
36412

> <Molecular_Formula>
C22H20FN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.1437852

$$$$

  SciTegic01210910592D

 39 40  0  0  1  0            999 V2000
   -0.3970    2.3710    0.0000 C   0  0
   -0.9260    1.7500    0.0000 N   0  0
   -1.6230    2.1870    0.0000 C   0  0
   -1.6080    3.0110    0.0000 C   0  0
   -2.3250    3.4170    0.0000 C   0  0
   -2.3230    4.2420    0.0000 C   0  0
   -1.6080    4.6540    0.0000 C   0  0
   -1.6080    5.4790    0.0000 C   0  0
   -2.3230    5.8910    0.0000 C   0  0
   -3.0370    5.4790    0.0000 C   0  0
   -3.0370    4.6540    0.0000 C   0  0
   -0.9060    0.9310    0.0000 C   0  0
   -1.6200    0.5220    0.0000 O   0  0
   -0.1870    0.5430    0.0000 C   0  0
    0.5440    0.8940    0.0000 C   0  0
    0.6450    1.7040    0.0000 C   0  0
    1.2930    2.2060    0.0000 C   0  0
    1.9820    1.7560    0.0000 O   0  0
    1.2490    3.0270    0.0000 O   0  0
   -0.2510   -0.2630    0.0000 N   0  0
    0.5310   -0.4980    0.0000 C   0  0
    1.3210   -0.2260    0.0000 O   0  0
    0.3990   -1.3510    0.0000 N   0  0
   -0.2570   -1.8930    0.0000 C   0  0
   -0.4510   -2.7120    0.0000 C   0  0
   -0.2170   -3.5150    0.0000 O   0  0
   -1.1250   -3.2190    0.0000 O   0  0
    1.2420   -1.1760    0.0000 C   0  0
    1.3500   -1.9480    0.0000 C   0  0
    0.9000   -2.5460    0.0000 C   0  0
    1.1700   -3.3150    0.0000 C   0  0
    1.9420   -3.3990    0.0000 C   0  0
    1.9630   -4.2350    0.0000 O   0  0
    1.3540   -4.7410    0.0000 P   0  0
    1.9760   -5.2900    0.0000 O   0  0
    0.6810   -4.2530    0.0000 O   0  0
    0.6960   -5.2670    0.0000 O   0  0
    2.4720   -2.8390    0.0000 C   0  0
    2.1230   -2.0310    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 29 30  1  0
 29 39  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 38  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01773

> <Synonyms>
4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid

> <Origin>
Drug

> <PreferredName>
4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid

> <Canonical_Smiles>
CN(CCCC1CCCCC1)C(=O)C(CCC(=O)O)NC(=O)N(CC(=O)O)Cc2ccc(OP(=O)(O)O)cc2

> <MMDid>
36413

> <Molecular_Formula>
C25H38N3O10P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.229484

$$$$

  SciTegic01210910592D

 38 41  0  0  1  0            999 V2000
   -0.2020   -4.4820    0.0000 N   0  0
   -0.2020   -3.6570    0.0000 C   0  0
    0.5130   -3.2440    0.0000 N   0  0
    0.5130   -2.4190    0.0000 C   0  0
   -0.2020   -2.0070    0.0000 N   0  0
   -0.9160   -2.4190    0.0000 C   0  0
   -1.7010   -2.1640    0.0000 N   0  0
   -2.1860   -2.8320    0.0000 C   0  0
   -1.7010   -3.4990    0.0000 N   0  0
   -0.9160   -3.2440    0.0000 C   0  0
   -1.9560   -1.3800    0.0000 C   0  0
   -1.4710   -0.7120    0.0000 O   0  0
   -1.9560   -0.0450    0.0000 C   0  0
   -1.7010    0.7400    0.0000 C   0  0
   -0.8940    0.9120    0.0000 O   0  0
   -0.6390    1.6960    0.0000 P   0  0
   -1.4240    1.9510    0.0000 O   0  0
    0.1460    1.4410    0.0000 O   0  0
   -0.3840    2.4810    0.0000 O   0  0
    0.4230    2.6520    0.0000 P   0  0
    0.2510    3.4590    0.0000 O   0  0
    0.5940    1.8450    0.0000 O   0  0
    1.2300    2.8240    0.0000 O   0  0
    1.7820    2.2110    0.0000 C   0  0
    1.5270    1.4260    0.0000 O   0  0
    2.0790    0.8130    0.0000 C   0  0
    1.8240    0.0280    0.0000 C   0  0
    1.0170   -0.1430    0.0000 O   0  0
    2.8860    0.9840    0.0000 C   0  0
    3.4380    0.3710    0.0000 O   0  0
    3.1410    1.7690    0.0000 C   0  0
    3.9480    1.9410    0.0000 O   0  0
    2.5890    2.3820    0.0000 C   0  0
    2.8440    3.1670    0.0000 O   0  0
   -2.7400   -0.3000    0.0000 C   0  0
   -3.4080    0.1850    0.0000 O   0  0
   -2.7400   -1.1250    0.0000 C   0  0
   -3.4080   -1.6100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 13 14  1  0
 13 35  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01774

> <Synonyms>
Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O

> <MMDid>
36414

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210910592D

 66 70  0  0  1  0            999 V2000
    3.9800    1.3070    0.0000 C   0  0
    3.1600    1.3940    0.0000 C   0  0
    2.3390    1.4800    0.0000 C   0  0
    3.2460    2.2140    0.0000 C   0  0
    4.0000    2.5500    0.0000 O   0  0
    4.0860    3.3700    0.0000 P   0  0
    4.9060    3.2840    0.0000 O   0  0
    3.2650    3.4560    0.0000 O   0  0
    4.1720    4.1910    0.0000 O   0  0
    3.5040    4.6760    0.0000 P   0  0
    3.9890    5.3430    0.0000 O   0  0
    3.0200    4.0080    0.0000 O   0  0
    2.8370    5.1600    0.0000 O   0  0
    2.0830    4.8250    0.0000 C   0  0
    1.4160    5.3100    0.0000 C   0  0
    1.4160    6.1350    0.0000 O   0  0
    0.6310    6.3900    0.0000 C   0  0
    0.1460    5.7220    0.0000 C   0  0
   -0.6790    5.7220    0.0000 O   0  0
    0.6310    5.0550    0.0000 C   0  0
    0.3760    4.2700    0.0000 O   0  0
   -0.4310    4.0990    0.0000 P   0  0
   -0.2590    3.2920    0.0000 O   0  0
   -0.6020    4.9060    0.0000 O   0  0
   -1.2380    3.9270    0.0000 O   0  0
    0.3760    7.1740    0.0000 N   0  0
    0.8610    7.8420    0.0000 C   0  0
    0.3760    8.5090    0.0000 N   0  0
   -0.4080    8.2540    0.0000 C   0  0
   -1.1230    8.6670    0.0000 C   0  0
   -1.1230    9.4920    0.0000 N   0  0
   -1.8370    8.2540    0.0000 N   0  0
   -1.8370    7.4290    0.0000 C   0  0
   -1.1230    7.0170    0.0000 N   0  0
   -0.4080    7.4290    0.0000 C   0  0
    3.0730    0.5730    0.0000 C   0  0
    3.7410    0.0880    0.0000 O   0  0
    2.3200    0.2380    0.0000 C   0  0
    1.6520    0.7220    0.0000 O   0  0
    2.2330   -0.5830    0.0000 N   0  0
    1.4800   -0.9180    0.0000 C   0  0
    1.3940   -1.7390    0.0000 C   0  0
    0.6400   -2.0740    0.0000 C   0  0
   -0.0280   -1.5900    0.0000 O   0  0
    0.5540   -2.8950    0.0000 N   0  0
   -0.2000   -3.2310    0.0000 C   0  0
   -0.2860   -4.0510    0.0000 C   0  0
   -1.0400   -4.3870    0.0000 S   0  0
   -1.1260   -5.2070    0.0000 C   0  0
   -1.8800   -5.5430    0.0000 C   0  0
   -1.9660   -6.3630    0.0000 C   0  0
   -2.7200   -6.6990    0.0000 C   0  0
   -2.8060   -7.5190    0.0000 C   0  0
   -2.1390   -8.0040    0.0000 O   0  0
   -3.5600   -7.8550    0.0000 N   0  0
   -3.6460   -8.6750    0.0000 C   0  0
   -4.4000   -9.0110    0.0000 C   0  0
   -4.4860   -9.8310    0.0000 C   0  0
   -5.2000  -10.2440    0.0000 C   0  0
   -5.0290  -11.0510    0.0000 N   0  0
   -4.2080  -11.1370    0.0000 C   0  0
   -3.7230  -11.8040    0.0000 C   0  0
   -2.9030  -11.7180    0.0000 C   0  0
   -2.5670  -10.9640    0.0000 C   0  0
   -3.0520  -10.2970    0.0000 C   0  0
   -3.8730  -10.3830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 66  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 66  2  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01777

> <Synonyms>
Coa-S-Trimethylene-Acetyl-Tryptamine

> <Origin>
Drug

> <PreferredName>
Coa-S-Trimethylene-Acetyl-Tryptamine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c5ccccc45

> <MMDid>
36415

> <Molecular_Formula>
C36H54N9O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
9

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1009.257128

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    1.7810   -0.8250    0.0000 C   0  0
    1.0670   -0.4120    0.0000 N   0  0
    1.0670    0.4120    0.0000 C   0  0
    1.7810    0.8250    0.0000 O   0  0
    0.3520    0.8250    0.0000 N   0  0
    0.3520    1.6500    0.0000 C   0  0
   -0.3620    0.4120    0.0000 C   0  0
   -1.1470    0.6670    0.0000 N   0  0
   -1.6320    0.0000    0.0000 C   0  0
   -2.4570    0.0000    0.0000 N   0  0
   -1.1470   -0.6670    0.0000 N   0  0
   -0.3620   -0.4120    0.0000 C   0  0
    0.3520   -0.8250    0.0000 C   0  0
    0.3520   -1.6500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01778

> <Synonyms>
8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione

> <Origin>
Drug

> <PreferredName>
8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione

> <Canonical_Smiles>
CN1C(=O)N(C)c2nc(N)[nH]c2C1=O

> <MMDid>
36416

> <Molecular_Formula>
C7H9N5O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.075625

$$$$

  SciTegic01210910592D

 48 51  0  0  1  0            999 V2000
    3.8210   -3.6890    0.0000 C   0  0
    3.5900   -2.8980    0.0000 O   0  0
    2.7880   -2.7040    0.0000 C   0  0
    2.5650   -1.8920    0.0000 C   0  0
    3.0750   -1.2510    0.0000 C   0  0
    2.6140   -0.5570    0.0000 C   0  0
    1.8150   -0.7800    0.0000 C   0  0
    1.2510   -0.1970    0.0000 C   0  0
    1.5790    0.5520    0.0000 C   0  0
    0.4130   -0.1950    0.0000 C   0  0
    0.3250    0.5690    0.0000 O   0  0
   -0.1720   -0.7720    0.0000 C   0  0
   -0.8700   -0.3740    0.0000 O   0  0
   -1.0190    0.4980    0.0000 C   0  0
   -0.3610    0.9560    0.0000 O   0  0
   -0.4190    1.7820    0.0000 C   0  0
    0.2420    2.2110    0.0000 C   0  0
    0.9680    1.8440    0.0000 O   0  0
    1.6530    2.3410    0.0000 C   0  0
    1.1570    3.0340    0.0000 C   0  0
    2.1510    1.6500    0.0000 C   0  0
    2.3400    2.8360    0.0000 C   0  0
    3.0830    2.4810    0.0000 C   0  0
   -1.1520    2.1390    0.0000 C   0  0
   -1.1740    2.8830    0.0000 O   0  0
   -1.8220    1.7220    0.0000 C   0  0
   -2.6270    1.9740    0.0000 O   0  0
   -2.7160    2.7570    0.0000 C   0  0
   -2.1040    3.2780    0.0000 C   0  0
   -3.4620    3.0710    0.0000 O   0  0
   -1.7670    0.8900    0.0000 C   0  0
   -2.4950    1.1630    0.0000 O   0  0
   -0.1810   -1.5900    0.0000 C   0  0
   -0.9380   -1.9260    0.0000 C   0  0
   -0.8600   -2.7380    0.0000 C   0  0
   -0.0620   -2.9120    0.0000 C   0  0
    0.2770   -3.6700    0.0000 O   0  0
    0.3880   -2.1900    0.0000 C   0  0
    0.9670   -2.8520    0.0000 C   0  0
    1.2440   -2.1770    0.0000 C   0  0
    1.8150   -1.6010    0.0000 C   0  0
   -1.6780   -1.5740    0.0000 C   0  0
   -2.3940   -1.9630    0.0000 C   0  0
   -1.7240   -0.7860    0.0000 C   0  0
   -2.4690   -0.4880    0.0000 O   0  0
   -2.5780    0.3050    0.0000 C   0  0
   -1.7770    0.1060    0.0000 C   0  0
   -3.2990    0.7360    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 41  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 41  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 33  1  0
 13 14  1  0
 14 15  1  0
 14 31  1  0
 15 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 33 34  2  0
 33 38  1  0
 34 35  1  0
 34 42  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01780

> <Synonyms>
Fusicoccin

> <Origin>
Drug

> <PreferredName>
Fusicoccin

> <Canonical_Smiles>
COCC1CCC2C(C)C(O)C(OC3OC(COC(C)(C)C=C)C(O)C(OC(=O)C)C3O)C4=C(CC(O)C4(C)C=C12)C(C)COC(=O)C

> <MMDid>
36417

> <Molecular_Formula>
C36H56O12

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.37718

$$$$

  SciTegic01210910592D

 17 20  0  0  0  0            999 V2000
    1.5220   -0.9040    0.0000 O   0  0
    0.8340   -0.4410    0.0000 C   0  0
    0.8670    0.3900    0.0000 C   0  0
    1.5970    0.7840    0.0000 C   0  0
    1.6220    1.6080    0.0000 C   0  0
    0.9210    2.0420    0.0000 C   0  0
    0.1950    1.6520    0.0000 C   0  0
    0.1670    0.8260    0.0000 C   0  0
   -0.5700    0.4340    0.0000 C   0  0
   -1.3700    0.6620    0.0000 N   0  0
   -1.8350   -0.0270    0.0000 N   0  0
   -1.3240   -0.6760    0.0000 C   0  0
   -1.4150   -1.4980    0.0000 C   0  0
   -0.7470   -1.9910    0.0000 C   0  0
    0.0080   -1.6560    0.0000 C   0  0
    0.0990   -0.8290    0.0000 C   0  0
   -0.5700   -0.3750    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 16  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01782

> <Synonyms>
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One

> <Origin>
Drug

> <PreferredName>
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One

> <Canonical_Smiles>
O=C1c2ccccc2c3n[nH]c4cccc1c34

> <MMDid>
36418

> <Molecular_Formula>
C14H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.063663

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.8250   -1.1250    0.0000 N   0  0
    0.0000   -1.1250    0.0000 S   0  0
   -0.8250   -1.1250    0.0000 O   0  0
    0.0000   -1.9500    0.0000 O   0  0
    0.0000   -0.3000    0.0000 C   0  0
    0.7140    0.1120    0.0000 C   0  0
    0.7140    0.9380    0.0000 C   0  0
    0.0000    1.3500    0.0000 C   0  0
    0.0000    2.1750    0.0000 F   0  0
   -0.7140    0.9380    0.0000 C   0  0
   -0.7140    0.1120    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01784

> <Synonyms>
4-Flourobenzenesulfonamide

> <Origin>
Drug

> <PreferredName>
4-Flourobenzenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(F)cc1

> <MMDid>
36419

> <Molecular_Formula>
C6H6FNO2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.0103282

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   -0.1590   -1.7420    0.0000 C   0  0
   -0.1590   -0.9170    0.0000 C   0  0
    0.5560   -0.5040    0.0000 N   0  0
    0.5560    0.3210    0.0000 C   0  0
    1.2700    0.7330    0.0000 N   0  0
   -0.1590    0.7330    0.0000 C   0  0
   -0.1590    1.5580    0.0000 C   0  0
   -0.8730    0.3210    0.0000 C   0  0
   -0.8730   -0.5040    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  9  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01788

> <Synonyms>
4-Imino-5-Methidyl-2-Methylpyrimidine

> <Origin>
Drug

> <PreferredName>
4-Imino-5-Methidyl-2-Methylpyrimidine

> <Canonical_Smiles>
CC1=NC(=N)C(=C)C=N1

> <MMDid>
36420

> <Molecular_Formula>
C6H7N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.063997

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -0.0650   -1.6120    0.0000 N   0  0
   -0.0650   -0.7880    0.0000 C   0  0
    0.6500   -0.3750    0.0000 C   0  0
    0.6500    0.4500    0.0000 C   0  0
    1.3640    0.8620    0.0000 C   0  0
    2.0780    0.4500    0.0000 O   0  0
   -0.0650    0.8620    0.0000 C   0  0
   -0.7790    0.4500    0.0000 C   0  0
   -1.4940    0.8620    0.0000 O   0  0
   -0.7790   -0.3750    0.0000 C   0  0
   -1.4940   -0.7880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01789

> <Synonyms>
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

> <Origin>
Drug

> <PreferredName>
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

> <Canonical_Smiles>
NC1C=C(CO)CC(O)C1O

> <MMDid>
36421

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    1.5950   -3.1830    0.0000 N   0  0
    1.5950   -2.3580    0.0000 C   0  0
    2.3090   -1.9450    0.0000 N   0  0
    2.3090   -1.1200    0.0000 C   0  0
    1.5950   -0.7080    0.0000 N   0  0
    0.8800   -1.1200    0.0000 C   0  0
    0.0960   -0.8650    0.0000 N   0  0
   -0.3890   -1.5330    0.0000 C   0  0
    0.0960   -2.2000    0.0000 N   0  0
    0.8800   -1.9450    0.0000 C   0  0
   -0.1590   -0.0810    0.0000 C   0  0
    0.3260    0.5870    0.0000 O   0  0
   -0.1590    1.2540    0.0000 C   0  0
    0.0120    2.0610    0.0000 C   0  0
   -0.6010    2.6130    0.0000 O   0  0
   -1.3860    2.3580    0.0000 P   0  0
   -2.1340    2.7040    0.0000 O   0  0
   -1.8080    3.0670    0.0000 S   0  0
   -1.5570    1.5510    0.0000 O   0  0
   -0.9440    0.9990    0.0000 C   0  0
   -0.9440    0.1740    0.0000 C   0  0
   -1.6110   -0.3110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01790

> <Synonyms>
Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate

> <Origin>
Drug

> <PreferredName>
Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC4COP(=S)(O)OC4C3O

> <MMDid>
36422

> <Molecular_Formula>
C10H12N5O5PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.029678

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
   -2.9300   -1.7110    0.0000 C   0  0
   -2.6750   -0.9270    0.0000 O   0  0
   -1.8680   -0.7550    0.0000 C   0  0
   -1.3160   -1.3680    0.0000 C   0  0
   -0.5090   -1.1970    0.0000 C   0  0
   -0.2540   -0.4120    0.0000 C   0  0
   -0.8060    0.2010    0.0000 C   0  0
   -1.6130    0.0300    0.0000 C   0  0
   -2.1650    0.6430    0.0000 O   0  0
   -1.9100    1.4270    0.0000 C   0  0
   -1.1260    1.6820    0.0000 C   0  0
   -1.1260    2.5070    0.0000 C   0  0
   -1.9100    2.7620    0.0000 C   0  0
   -2.3950    2.0950    0.0000 C   0  0
    0.5530   -0.2400    0.0000 C   0  0
    0.8080    0.5440    0.0000 O   0  0
    1.1050   -0.8540    0.0000 N   0  0
    1.9120   -0.6820    0.0000 C   0  0
    2.4640   -1.2950    0.0000 C   0  0
    2.2090   -2.0800    0.0000 Cl  0  0
    3.2710   -1.1240    0.0000 C   0  0
    3.5260   -0.3390    0.0000 N   0  0
    2.9740    0.2740    0.0000 C   0  0
    2.1670    0.1030    0.0000 C   0  0
    1.6150    0.7160    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01791

> <Synonyms>
Piclamilast

> <Origin>
Drug

> <PreferredName>
Piclamilast

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(Cl)cncc3Cl

> <MMDid>
36423

> <Molecular_Formula>
C18H18Cl2N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.06944842

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
    1.7980   -5.9230    0.0000 N   0  0
    1.7980   -5.0980    0.0000 C   0  0
    2.5120   -4.6860    0.0000 N   0  0
    2.5120   -3.8610    0.0000 C   0  0
    1.7980   -3.4480    0.0000 N   0  0
    1.0840   -3.8610    0.0000 C   0  0
    0.2990   -3.6060    0.0000 N   0  0
   -0.1860   -4.2730    0.0000 C   0  0
    0.2990   -4.9400    0.0000 N   0  0
    1.0840   -4.6860    0.0000 C   0  0
    0.0440   -2.8210    0.0000 C   0  0
    0.5290   -2.1540    0.0000 O   0  0
    0.0440   -1.4860    0.0000 C   0  0
    0.2990   -0.7020    0.0000 C   0  0
    1.1060   -0.5300    0.0000 O   0  0
   -0.7410   -1.7410    0.0000 C   0  0
   -1.4080   -1.2560    0.0000 O   0  0
   -1.3220   -0.4360    0.0000 P   0  0
   -2.1420   -0.3490    0.0000 O   0  0
   -0.5010   -0.5220    0.0000 O   0  0
   -1.2360    0.3850    0.0000 O   0  0
   -0.4820    0.7200    0.0000 C   0  0
   -0.3960    1.5410    0.0000 C   0  0
    0.3190    1.9530    0.0000 O   0  0
    0.1470    2.7600    0.0000 C   0  0
   -0.6730    2.8470    0.0000 C   0  0
   -1.0860    3.5610    0.0000 O   0  0
   -1.0090    2.0930    0.0000 C   0  0
   -1.8160    1.9210    0.0000 O   0  0
   -2.3680    2.5340    0.0000 P   0  0
   -2.9810    1.9820    0.0000 O   0  0
   -1.7550    3.0860    0.0000 O   0  0
   -2.9200    3.1480    0.0000 O   0  0
    0.6990    3.3730    0.0000 N   0  0
    1.5060    3.2020    0.0000 C   0  0
    2.0580    3.8150    0.0000 C   0  0
    1.8030    4.6000    0.0000 C   0  0
    2.3550    5.2130    0.0000 O   0  0
    0.9960    4.7710    0.0000 N   0  0
    0.4440    4.1580    0.0000 C   0  0
   -0.3630    4.3300    0.0000 O   0  0
   -0.7410   -2.5660    0.0000 C   0  0
   -1.4080   -3.0510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 42  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 42  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 34  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  2  0
 34 35  1  0
 34 40  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01792

> <Synonyms>
Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate

> <Origin>
Drug

> <PreferredName>
Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO)C(OP(=O)(O)OCC4OC(C(O)C4OP(=O)(O)O)N5C=CC(=O)NC5=O)C3O

> <MMDid>
36424

> <Molecular_Formula>
C19H25N7O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.088392

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    1.5430   -1.7900    0.0000 O   0  0
    1.1680   -1.0550    0.0000 C   0  0
    1.7810   -0.5030    0.0000 O   0  0
    0.3440   -1.0120    0.0000 C   0  0
   -0.2080   -0.3990    0.0000 C   0  0
   -1.0140   -0.5700    0.0000 C   0  0
   -1.5670    0.0430    0.0000 N   0  0
   -1.3120    0.8270    0.0000 C   0  0
   -0.5270    1.0820    0.0000 C   0  0
   -0.5270    1.9070    0.0000 C   0  0
    0.1400    2.3920    0.0000 O   0  0
   -1.3120    2.1620    0.0000 N   0  0
   -1.7970    1.4950    0.0000 C   0  0
   -2.6220    1.4950    0.0000 O   0  0
    0.1400    0.5970    0.0000 C   0  0
    0.0540   -0.2230    0.0000 C   0  0
    0.7220   -0.7080    0.0000 C   0  0
    1.4750   -0.3730    0.0000 C   0  0
    1.5620    0.4480    0.0000 C   0  0
    2.3150    0.7830    0.0000 Cl  0  0
    0.8940    0.9330    0.0000 C   0  0
   -1.2700   -1.3550    0.0000 C   0  0
   -0.7170   -1.9680    0.0000 C   0  0
    0.0900   -1.7970    0.0000 C   0  0
    0.6420   -2.4100    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 24  2  0
  5  6  2  0
  6  7  1  0
  6 22  1  0
  7  8  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
  9 15  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01793

> <Synonyms>
I-5

> <Origin>
Drug

> <PreferredName>
I-5

> <Canonical_Smiles>
OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl

> <MMDid>
36425

> <Molecular_Formula>
C17H10Cl2N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.00176342

$$$$

  SciTegic01210910592D

 50 52  0  0  1  0            999 V2000
    5.6060    2.0070    0.0000 W   0  0
    6.5950    2.1100    0.0000 S   0  5
    6.0130    1.0940    0.0000 S   0  5
    5.2010    2.9150    0.0000 S   0  5
    4.6120    1.9020    0.0000 S   0  5
    3.8890    4.5130    0.0000 P   0  0
    2.5060    2.1570    0.0000 P   0  0
    2.8820    3.5200    0.0000 Mg  0  2
    6.8040    5.0820    0.0000 O   0  0
    3.4860   -0.6240    0.0000 O   0  0
    4.3950    5.3750    0.0000 O   0  0
    2.0000    1.2940    0.0000 O   0  0
   10.3900    2.0040    0.0000 O   0  0
    8.1020   -2.2480    0.0000 O   0  0
    2.8890    4.5200    0.0000 O   0  0
    2.0120    3.0260    0.0000 O   0  0
    4.1410    3.5450    0.0000 O   0  5
    3.2080    1.4450    0.0000 O   0  5
    4.8530    4.2470    0.0000 O   0  5
    3.4740    2.4090    0.0000 O   0  5
    8.5640    3.0470    0.0000 N   0  0
    6.2380   -1.1380    0.0000 N   0  0
    8.5640    5.1170    0.0000 N   0  0
    4.3790   -2.2300    0.0000 N   0  0
   10.4010    5.1600    0.0000 N   0  0
    5.3100   -3.9020    0.0000 N   0  0
   11.3450    3.5390    0.0000 N   0  0
    7.2640   -3.8950    0.0000 N   0  0
   12.2090    5.1280    0.0000 N   0  0
    6.2930   -5.4680    0.0000 N   0  0
    7.6700    3.5820    0.0000 C   0  0
    5.2860   -0.6170    0.0000 C   0  0
    7.6700    4.5820    0.0000 C   0  0
    4.3880   -1.1450    0.0000 C   0  0
    6.8040    3.0820    0.0000 C   0  0
    5.2700    0.4240    0.0000 C   0  0
    5.9380    3.5820    0.0000 C   0  0
    4.4040    0.9240    0.0000 C   0  0
    5.9380    4.5820    0.0000 C   0  0
    3.4940    0.4180    0.0000 C   0  0
    5.4440    5.4520    0.0000 C   0  0
    2.4940    0.4250    0.0000 C   0  0
    9.4700    3.5610    0.0000 C   0  0
    6.2540   -2.2230    0.0000 C   0  0
    9.4700    4.6030    0.0000 C   0  0
    5.3190   -2.7720    0.0000 C   0  0
   10.4010    3.0040    0.0000 C   0  0
    7.2460   -2.7650    0.0000 C   0  0
   11.3450    4.6240    0.0000 C   0  0
    6.2890   -4.4680    0.0000 C   0  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 11  1  0
  6 15  2  0
  6 17  1  0
  6 19  1  0
  7 12  1  0
  7 16  2  0
  7 18  1  0
  7 20  1  0
  9 33  1  0
  9 39  1  0
 10 34  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 47  2  0
 14 48  2  0
 21 31  1  0
 21 43  1  0
 22 32  1  0
 22 44  1  0
 23 33  1  0
 23 45  1  0
 24 34  1  0
 24 46  1  0
 25 45  1  0
 25 49  1  0
 26 46  1  0
 26 50  1  0
 27 47  1  0
 27 49  2  0
 28 48  1  0
 28 50  2  0
 29 49  1  0
 30 50  1  0
 31 33  1  0
 31 35  1  0
 32 34  1  0
 32 36  1  0
 35 37  2  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 43 45  2  0
 43 47  1  0
 44 46  2  0
 44 48  1  0
M  CHG  8   2  -1   3  -1   4  -1   5  -1   8   2  17  -1  18  -1  19  -1
M  CHG  1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01794

> <Synonyms>
bis(molybdopterin)tungsten cofactor

> <Origin>
Drug

> <PreferredName>
bis(molybdopterin)tungsten cofactor

> <Canonical_Smiles>
[Mg+2].[W].NC1=NC(=O)C2=C(NC3OC(COP(=O)([O-])[O-])C(=C([S-])C3N2)[S-])N1.NC4=NC(=O)C5=C(NC6OC(COP(=O)([O-])[O-])C(=C([S-])C6N5)[S-])N4

> <MMDid>
36426

> <Molecular_Formula>
C20H20MgN10O12P2S4W

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
1088.809908

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    1.4660   -1.6330    0.0000 N   0  0
    0.6740   -1.4010    0.0000 C   0  0
    0.4790   -0.5990    0.0000 C   0  0
    0.1880   -1.3710    0.0000 O   0  0
    1.1750   -0.1560    0.0000 N   0  0
    0.9690    0.6430    0.0000 C   0  0
    1.4940    1.2790    0.0000 O   0  0
    0.1450    0.6930    0.0000 C   0  0
   -0.1570   -0.0740    0.0000 N   0  3
   -0.9560   -0.2810    0.0000 C   0  0
   -1.5340    0.3080    0.0000 C   0  0
   -1.3140    1.1030    0.0000 O   0  0
   -2.3330    0.1010    0.0000 O   0  0
   -0.2980    1.3890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01797

> <Synonyms>
(2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium

> <Origin>
Drug

> <PreferredName>
(2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium

> <Canonical_Smiles>
NCC1(O)NC(=O)C(=[N+]1CC(=O)O)O

> <MMDid>
36427

> <Molecular_Formula>
C6H10N3O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
204.062596

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    2.4030    0.3380    0.0000 C   0  0
    1.6890   -0.0750    0.0000 C   0  0
    0.9740    0.3380    0.0000 O   0  0
    0.2600   -0.0750    0.0000 P   0  0
    0.6720   -0.7900    0.0000 O   0  0
   -0.1530    0.6400    0.0000 O   0  0
   -0.4550   -0.4880    0.0000 O   0  0
   -1.1690   -0.0750    0.0000 P   0  0
   -1.5820   -0.7900    0.0000 O   0  0
   -0.7570    0.6400    0.0000 O   0  0
   -1.8840    0.3380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01798

> <Synonyms>
Ethyl Dihydrogen Diphosphate

> <Origin>
Drug

> <PreferredName>
Ethyl Dihydrogen Diphosphate

> <Canonical_Smiles>
CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
36428

> <Molecular_Formula>
C2H8O7P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.974529

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    1.7720    0.8260    0.0000 C   0  0
    1.9440    0.0190    0.0000 C   0  0
    2.7280   -0.2360    0.0000 C   0  0
    3.3410    0.3160    0.0000 O   0  0
    1.3300   -0.5330    0.0000 C   0  0
    0.5460   -0.2780    0.0000 C   0  0
   -0.0670   -0.8300    0.0000 O   0  0
   -0.8520   -0.5740    0.0000 P   0  0
   -1.1070   -1.3590    0.0000 O   0  0
   -0.5970    0.2100    0.0000 O   0  0
   -1.6360   -0.3200    0.0000 O   0  0
   -1.8080    0.4880    0.0000 P   0  0
   -2.6150    0.3160    0.0000 O   0  0
   -1.0010    0.6590    0.0000 O   0  0
   -1.9790    1.2940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01799

> <Synonyms>
4-Hydroxy-3-Methyl Butyl Diphosphate

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-3-Methyl Butyl Diphosphate

> <Canonical_Smiles>
CC(CO)CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
36429

> <Molecular_Formula>
C5H14O8P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.016394

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.7140   -1.7880    0.0000 O   0  0
    0.7140   -0.9620    0.0000 C   0  0
    1.4290   -0.5500    0.0000 C   0  0
    1.4290    0.2750    0.0000 C   0  0
    0.7140    0.6880    0.0000 C   0  0
    0.0000    0.2750    0.0000 C   0  0
    0.0000   -0.5500    0.0000 C   0  0
   -0.7140   -0.9620    0.0000 O   0  0
   -1.4290   -0.5500    0.0000 S   0  0
   -1.8410   -1.2640    0.0000 O   0  0
   -1.0160    0.1640    0.0000 O   0  0
   -2.1430   -0.1380    0.0000 O   0  0
    0.7140    1.5120    0.0000 N   0  3
    0.0000    1.9250    0.0000 O   0  0
    1.4290    1.9250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 13 15  2  0
M  CHG  1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01800

> <Synonyms>
N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium

> <Origin>
Drug

> <PreferredName>
N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium

> <Canonical_Smiles>
Oc1ccc(cc1OS(=O)(=O)O)[N+](=O)O

> <MMDid>
36430

> <Molecular_Formula>
C6H6NO7S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
235.987049

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
   -0.7140   -1.6500    0.0000 C   0  0
    0.0000   -1.2380    0.0000 N   0  0
    0.7140   -1.6500    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
    0.7140    0.0000    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.0000    1.2380    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
   -0.7140    0.0000    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01802

> <Synonyms>
(4r)-7aza-7,8-Dihydrolimonene

> <Origin>
Drug

> <PreferredName>
(4r)-7aza-7,8-Dihydrolimonene

> <Canonical_Smiles>
CN(C)C1CCC(=CC1)C

> <MMDid>
36431

> <Molecular_Formula>
C9H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.136099

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   -1.3080   -0.1130    0.0000 C   0  5
   -0.5070    0.0850    0.0000 N   0  3
   -0.7050    0.8860    0.0000 C   0  0
   -0.3080   -0.7160    0.0000 C   0  0
    0.2940    0.2830    0.0000 C   0  0
    0.8660   -0.3110    0.0000 C   0  0
    1.6670   -0.1130    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01803

> <Synonyms>
2-(Trimethylammonium)Ethyl Thiol

> <Origin>
Drug

> <PreferredName>
2-(Trimethylammonium)Ethyl Thiol

> <Canonical_Smiles>
C[N+](C)([CH2-])CCS

> <MMDid>
36432

> <Molecular_Formula>
C5H13NS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.07687

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.1020    1.0020    0.0000 N   0  3
    0.1020    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 C   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  5
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  2  0
  5  6  1  0
  5  7  2  0
M  CHG  2   1   1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01804

> <Synonyms>
2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate

> <Origin>
Drug

> <PreferredName>
2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate

> <Canonical_Smiles>
[NH3+]C(C=C)C(=O)[O-]

> <MMDid>
36433

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    1.3880    0.9570    0.0000 C   0  0
    1.8920    0.3040    0.0000 C   0  0
    2.7090    0.4120    0.0000 C   0  0
    1.5770   -0.4590    0.0000 O   0  0
    0.7590   -0.5680    0.0000 P   0  0
    0.8680   -1.3860    0.0000 O   0  0
    0.6500    0.2500    0.0000 O   0  0
   -0.0580   -0.6770    0.0000 O   0  0
   -0.5620   -0.0230    0.0000 C   0  0
   -1.3790   -0.1320    0.0000 C   0  0
   -1.6940   -0.8950    0.0000 N   0  0
   -1.8830    0.5210    0.0000 C   0  0
   -1.5680    1.2840    0.0000 O   0  0
   -2.7000    0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01805

> <Synonyms>
Monoisopropylphosphorylserine

> <Origin>
Drug

> <PreferredName>
Monoisopropylphosphorylserine

> <Canonical_Smiles>
CC(C)OP(=O)(O)OCC(N)C(=O)O

> <MMDid>
36434

> <Molecular_Formula>
C6H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.055876

$$$$

  SciTegic01210910592D

 54 60  0  0  1  0            999 V2000
    0.8630   -0.8770    0.0000 C   0  0
    0.3020   -1.4820    0.0000 C   0  0
   -0.5020   -1.3000    0.0000 C   0  0
    0.0580   -1.9050    0.0000 O   0  0
   -0.5020   -0.4740    0.0000 C   0  0
   -1.2170   -0.0620    0.0000 C   0  0
   -1.2170    0.7630    0.0000 O   0  0
   -0.5020    1.1760    0.0000 C   0  0
    0.2120    0.7630    0.0000 C   0  0
    0.9260    1.1760    0.0000 C   0  0
    0.9260    2.0010    0.0000 C   0  0
    1.6410    2.4130    0.0000 O   0  0
    2.3550    2.0010    0.0000 C   0  0
    2.3550    1.1760    0.0000 C   0  0
    3.0700    0.7630    0.0000 C   0  0
    3.0700   -0.0620    0.0000 O   0  0
    3.7840    1.1760    0.0000 C   0  0
    4.4990    0.7630    0.0000 O   0  0
    4.4990   -0.0620    0.0000 C   0  0
    3.7840   -0.4740    0.0000 C   0  0
    3.7840   -1.3000    0.0000 C   0  0
    4.4990   -1.7120    0.0000 C   0  0
    4.4990   -2.5370    0.0000 O   0  0
    5.2130   -1.3000    0.0000 C   0  0
    5.9280   -1.7120    0.0000 C   0  0
    5.2130   -0.4740    0.0000 O   0  0
    3.7840    2.0010    0.0000 C   0  0
    4.4990    2.4130    0.0000 C   0  0
    3.0700    2.4130    0.0000 O   0  0
    0.2120    2.4130    0.0000 C   0  0
    0.2120    3.2380    0.0000 C   0  0
   -0.5020    2.0010    0.0000 O   0  0
    1.6410    0.7630    0.0000 N   0  0
    2.4660    0.7630    0.0000 C   0  0
    1.6410   -0.0620    0.0000 C   0  0
   -1.9310   -0.4740    0.0000 C   0  0
   -2.6460   -0.0620    0.0000 C   0  0
   -2.6460    0.7630    0.0000 O   0  0
   -3.3600   -0.4740    0.0000 C   0  0
   -4.0750   -0.0620    0.0000 C   0  0
   -4.0750    0.7630    0.0000 O   0  0
   -4.7890   -0.4740    0.0000 C   0  0
   -5.5040   -0.0620    0.0000 C   0  0
   -5.5040    0.7630    0.0000 O   0  0
   -6.2180   -0.4740    0.0000 C   0  0
   -6.2180   -1.3000    0.0000 C   0  0
   -5.5040   -1.7120    0.0000 C   0  0
   -4.7890   -1.3000    0.0000 C   0  0
   -4.0750   -1.7120    0.0000 C   0  0
   -4.0750   -2.5370    0.0000 O   0  0
   -3.3600   -1.3000    0.0000 C   0  0
   -2.6460   -1.7120    0.0000 C   0  0
   -1.9310   -1.3000    0.0000 C   0  0
   -1.2170   -1.7120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 54  1  0
  5  6  1  0
  6  7  1  0
  6 36  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
 10 11  1  0
 10 33  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 27  1  0
 18 19  1  0
 19 20  1  0
 19 26  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 53  2  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 51  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 48  2  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01806

> <Synonyms>
10-{4-Dimethylamino-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxo-Tetrahydro-Pyran-2-Yloxy)-Tetrahydro-Pyrane-2-Yloxy]-6-Methyl-Tetrahydro-Pyran-2-Yloxy}-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphth
acene-5,12-Dione

> <Origin>
Drug

> <PreferredName>
10-{4-Dimethylamino-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxo-Tetrahydro-Pyran-2-Yloxy)-Tetrahydro-Pyrane-2-Yloxy]-6-Methyl-Tetrahydro-Pyran-2-Yloxy}-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphth
acene-5,12-Dione

> <Canonical_Smiles>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1

> <MMDid>
36435

> <Molecular_Formula>
C40H51NO13

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.336044

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
   -0.9220   -2.1310    0.0000 C   0  0
   -1.7070   -1.8760    0.0000 C   0  0
   -2.4910   -1.6220    0.0000 C   0  0
   -1.9620   -2.6610    0.0000 C   0  0
   -1.4520   -1.0920    0.0000 C   0  0
   -0.6670   -0.8370    0.0000 C   0  0
   -0.6670   -0.0120    0.0000 C   0  0
    0.0000    0.4730    0.0000 N   0  0
    0.7540    0.1380    0.0000 C   0  0
    0.8400   -0.6830    0.0000 O   0  0
    1.4220    0.6220    0.0000 N   0  0
    2.1750    0.2870    0.0000 C   0  0
    2.2610   -0.5340    0.0000 C   0  0
    3.0150   -0.8690    0.0000 C   0  0
    3.6820   -0.3840    0.0000 C   0  0
    4.4360   -0.7200    0.0000 Cl  0  0
    3.5960    0.4360    0.0000 C   0  0
    2.8430    0.7720    0.0000 C   0  0
   -1.4520    0.2430    0.0000 N   0  0
   -1.9370   -0.4240    0.0000 N   0  0
   -1.7070    1.0280    0.0000 C   0  0
   -1.1550    1.6410    0.0000 C   0  0
   -1.4100    2.4250    0.0000 C   0  0
   -2.2160    2.5970    0.0000 C   0  0
   -2.7690    1.9840    0.0000 C   0  0
   -2.5140    1.1990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5 20  1  0
  6  7  1  0
  7  8  2  0
  7 19  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01807

> <Synonyms>
N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea

> <Origin>
Drug

> <PreferredName>
N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea

> <Canonical_Smiles>
CC(C)(C)C1=C\C(=N/C(=O)Nc2ccc(Cl)cc2)\N(N1)c3ccccc3

> <MMDid>
36436

> <Molecular_Formula>
C20H21ClN4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.14038871

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4760   -1.0080    0.0000 N   0  0
   -0.4760   -0.1830    0.0000 C   0  0
    0.2380    0.2290    0.0000 C   0  0
    0.9530   -0.1830    0.0000 S   0  0
    1.6670    0.2290    0.0000 As  0  0
    2.3820   -0.1830    0.0000 O   0  0
   -1.1910    0.2290    0.0000 C   0  0
   -1.1910    1.0540    0.0000 O   0  0
   -1.9050   -0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01808

> <Synonyms>
Thiarsahydroxy-Cysteine

> <Origin>
Drug

> <PreferredName>
Thiarsahydroxy-Cysteine

> <Canonical_Smiles>
NC(CS[AsH]O)C(=O)O

> <MMDid>
36437

> <Molecular_Formula>
C3H8AsNO3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.9440864

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    1.2410   -3.2210    0.0000 C   0  0
    0.9860   -2.4360    0.0000 C   0  0
    1.5380   -1.8230    0.0000 C   0  0
    1.2840   -1.0390    0.0000 C   0  0
    0.4770   -0.8670    0.0000 C   0  0
   -0.0750   -1.4800    0.0000 C   0  0
    0.1800   -2.2650    0.0000 C   0  0
    0.2220   -0.0820    0.0000 C   0  0
    0.7070    0.5850    0.0000 N   0  0
    0.2220    1.2520    0.0000 N   0  0
   -0.5630    0.9970    0.0000 C   0  0
   -1.2770    1.4100    0.0000 N   0  0
   -1.9920    0.9970    0.0000 C   0  0
   -1.9920    0.1720    0.0000 N   0  0
   -1.2770   -0.2400    0.0000 C   0  0
   -1.2770   -1.0650    0.0000 N   0  0
   -0.5630    0.1720    0.0000 C   0  0
    0.4770    2.0370    0.0000 C   0  0
   -0.3080    2.2920    0.0000 C   0  0
    1.2610    1.7820    0.0000 C   0  0
    0.7320    2.8220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01809

> <Synonyms>
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

> <Origin>
Drug

> <PreferredName>
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

> <Canonical_Smiles>
Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C

> <MMDid>
36438

> <Molecular_Formula>
C16H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.164045

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
    6.3300    0.2500    0.0000 O   0  0
    8.0620   -1.7500    0.0000 O   0  0
    7.1960   -0.2500    0.0000 O   0  0
    2.0000    2.7500    0.0000 O   0  0
    3.7320    4.7500    0.0000 O   0  0
    6.3300   -1.7500    0.0000 N   0  0
    4.5980    0.2500    0.0000 N   0  0
    5.4640   -1.2500    0.0000 C   0  0  2  0  0  0
    4.5980   -1.7500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0  1  0  0  0
    5.4640   -3.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    7.1960   -1.2500    0.0000 C   0  0
    5.4640   -4.2500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    4.5980   -4.7500    0.0000 C   0  0
    8.9280   -1.2500    0.0000 C   0  0
    3.7320    2.7500    0.0000 C   0  0
    9.7940   -1.7500    0.0000 C   0  0
   10.6600   -1.2500    0.0000 C   0  0
    9.7940   -2.7500    0.0000 C   0  0
    2.8660    3.2500    0.0000 C   0  0
   11.5260   -1.7500    0.0000 C   0  0
   10.6600   -3.2500    0.0000 C   0  0
   11.5260   -2.7500    0.0000 C   0  0
    2.8660    4.2500    0.0000 C   0  0
  1 10  2  0
  2 17  1  0
  2 21  1  0
  3 17  2  0
  4 26  2  0
  5 30  2  0
  8  6  1  6
  6 17  1  0
  7 10  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 11 13  2  0
 11 14  1  0
 12 15  1  6
 12 16  1  0
 13 18  1  0
 14 19  2  0
 16 22  2  0
 18 20  2  0
 19 20  1  0
 21 23  1  0
 22 26  1  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 25 28  2  0
 26 30  1  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01810

> <Synonyms>
[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

> <Origin>
Drug

> <PreferredName>
[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

> <Canonical_Smiles>
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)\C=C\C(=O)C=O

> <MMDid>
36439

> <Molecular_Formula>
C23H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.168523

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    1.0290   -3.3330    0.0000 C   0  0
    1.0290   -2.5080    0.0000 C   0  0
    1.7430   -2.0960    0.0000 N   0  3
    1.7430   -1.2700    0.0000 C   0  0
    1.0290   -0.8580    0.0000 C   0  0
    1.0290   -0.0330    0.0000 C   0  0
    1.7430    0.3800    0.0000 O   0  0
    1.7430    1.2040    0.0000 P   0  0
    0.9180    1.2040    0.0000 O   0  0
    2.5680    1.2040    0.0000 O   0  0
    1.7430    2.0300    0.0000 O   0  0
    0.3140   -1.2700    0.0000 C   0  0
   -0.4000   -0.8580    0.0000 C   0  0
   -0.4000   -0.0330    0.0000 N   0  0
   -1.1150    0.3800    0.0000 C   0  0
   -1.1150    1.2040    0.0000 C   0  0
   -1.8290    1.6170    0.0000 C   0  0
   -1.8290    2.4420    0.0000 C   0  0
   -1.1150    2.8540    0.0000 O   0  0
   -2.5440    2.8540    0.0000 O   0  0
   -1.8290   -0.0330    0.0000 C   0  0
   -1.8290   -0.8580    0.0000 O   0  0
   -2.5440    0.3800    0.0000 O   0  0
    0.3140   -2.0960    0.0000 C   0  0
   -0.4000   -2.5080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 24  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01813

> <Synonyms>
Pyridoxyl-Glutamic Acid-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
Pyridoxyl-Glutamic Acid-5'-Monophosphate

> <Canonical_Smiles>
Cc1[nH+]cc(COP(=O)(O)O)c(CNC(CCC(=O)O)C(=O)O)c1O

> <MMDid>
36440

> <Molecular_Formula>
C13H20N2O9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
379.091194

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   -9.1320    0.0130    0.0000 C   0  0
   -8.4170    0.4250    0.0000 C   0  0
   -7.7030    0.0130    0.0000 C   0  0
   -6.9880    0.4250    0.0000 C   0  0
   -6.2740    0.0130    0.0000 C   0  0
   -5.5600    0.4250    0.0000 C   0  0
   -4.8450    0.0130    0.0000 C   0  0
   -4.1300    0.4250    0.0000 C   0  0
   -3.4160    0.0130    0.0000 C   0  0
   -2.7020    0.4250    0.0000 C   0  0
   -1.9870    0.0130    0.0000 C   0  0
   -1.2730    0.4250    0.0000 C   0  0
   -0.5580    0.0130    0.0000 C   0  0
   -0.5580   -0.8120    0.0000 C   0  0
   -1.2730   -1.2250    0.0000 C   0  0
   -1.9870   -0.8120    0.0000 O   0  0
   -1.2730   -2.0500    0.0000 O   0  0
    0.1560    0.4250    0.0000 O   0  0
    0.8710    0.0130    0.0000 C   0  0
    0.8710   -0.8120    0.0000 O   0  0
    1.5850    0.4250    0.0000 C   0  0
    2.3000    0.0130    0.0000 C   0  0
    3.0140    0.4250    0.0000 C   0  0
    3.7290    0.0130    0.0000 C   0  0
    4.4430    0.4250    0.0000 C   0  0
    5.1580    0.0130    0.0000 C   0  0
    5.8720    0.4250    0.0000 C   0  0
    6.5860    0.0130    0.0000 C   0  0
    7.3010    0.4250    0.0000 C   0  0
    8.0150    0.0130    0.0000 C   0  0
    8.7300    0.4250    0.0000 C   0  0
    9.4440    0.0130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01814

> <Synonyms>
2-Tridecanoyloxy-Pentadecanoic Acid

> <Origin>
Drug

> <PreferredName>
2-Tridecanoyloxy-Pentadecanoic Acid

> <Canonical_Smiles>
CCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCC

> <MMDid>
36441

> <Molecular_Formula>
C28H54O4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.40221

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    2.3960    0.8490    0.0000 N   0  0
    2.3960    0.0240    0.0000 C   0  0
    1.6810   -0.3880    0.0000 C   0  0
    0.9670    0.0240    0.0000 C   0  0
    0.2520   -0.3880    0.0000 C   0  0
   -0.4620    0.0240    0.0000 C   0  0
   -1.1770   -0.3880    0.0000 N   0  0
   -1.8910    0.0240    0.0000 C   0  0
   -1.8910    0.8490    0.0000 C   0  0
   -1.1770    1.2620    0.0000 O   0  0
   -2.6060    1.2620    0.0000 O   0  0
   -2.6060   -0.3880    0.0000 C   0  0
   -2.6060   -1.2130    0.0000 O   0  0
   -3.3200    0.0240    0.0000 O   0  0
    3.1100   -0.3880    0.0000 C   0  0
    3.1100   -1.2130    0.0000 O   0  0
    3.8240    0.0240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01815

> <Synonyms>
Nz-(Dicarboxymethyl)Lysine

> <Origin>
Drug

> <PreferredName>
Nz-(Dicarboxymethyl)Lysine

> <Canonical_Smiles>
NC(CCCCNC(C(=O)O)C(=O)O)C(=O)O

> <MMDid>
36442

> <Molecular_Formula>
C9H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.100838

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    1.4560   -1.2130    0.0000 O   0  0
    1.2010   -0.4290    0.0000 C   0  0
    1.6860    0.2390    0.0000 C   0  0
    1.2010    0.9060    0.0000 C   0  0
    0.4160    0.6510    0.0000 N   0  0
   -0.2980    1.0640    0.0000 C   0  0
   -1.0130    0.6510    0.0000 C   0  0
   -1.7270    1.0640    0.0000 O   0  0
   -1.0130   -0.1740    0.0000 C   0  0
   -1.7270   -0.5860    0.0000 O   0  0
   -0.2980   -0.5860    0.0000 C   0  0
   -0.2980   -1.4110    0.0000 O   0  0
    0.4160   -0.1740    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01816

> <Synonyms>
(1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine

> <Origin>
Drug

> <PreferredName>
(1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine

> <Canonical_Smiles>
OC1CCN2CC(O)C(O)C(O)C12

> <MMDid>
36443

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   -0.9670   -0.9660    0.0000 C   0  0
   -1.0200   -0.1430    0.0000 C   0  0
   -0.3330    0.3140    0.0000 O   0  0
    0.4060   -0.0520    0.0000 C   0  0
    0.4590   -0.8750    0.0000 O   0  0
    1.0930    0.4060    0.0000 C   0  0
    1.8320    0.0400    0.0000 C   0  0
    1.8850   -0.7830    0.0000 N   0  0
    2.5190    0.4970    0.0000 C   0  0
    2.4660    1.3210    0.0000 O   0  0
    3.2580    0.1320    0.0000 O   0  0
   -1.7590    0.2230    0.0000 C   0  0
   -1.8120    1.0460    0.0000 N   0  0
   -2.4460   -0.2340    0.0000 C   0  0
   -2.3930   -1.0580    0.0000 O   0  0
   -3.1850    0.1320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01817

> <Synonyms>
Threonine-Aspartic Ester

> <Origin>
Drug

> <PreferredName>
Threonine-Aspartic Ester

> <Canonical_Smiles>
CC(OC(O)CC(N)C(=O)O)C(N)C(=O)O

> <MMDid>
36444

> <Molecular_Formula>
C8H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.100838

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.1160   -2.4490    0.0000 O   0  0
    0.4020   -2.0370    0.0000 C   0  0
    0.4020   -1.2120    0.0000 C   0  0
    1.1160   -0.7990    0.0000 O   0  0
    1.1160    0.0260    0.0000 C   0  0
    1.8310    0.4380    0.0000 O   0  0
    0.4020    0.4380    0.0000 C   0  0
    0.4020    1.2630    0.0000 O   0  0
   -0.3130    0.0260    0.0000 C   0  0
   -1.0270    0.4380    0.0000 O   0  0
   -1.0270    1.2630    0.0000 S   0  0
   -1.8520    1.2630    0.0000 O   0  0
   -0.2020    1.2630    0.0000 O   0  0
   -1.0270    2.0880    0.0000 O   0  0
   -0.3130   -0.7990    0.0000 C   0  0
   -1.0270   -1.2120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 15  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01818

> <Synonyms>
O3-Sulfonylgalactose

> <Origin>
Drug

> <PreferredName>
O3-Sulfonylgalactose

> <Canonical_Smiles>
OCC1OC(O)C(O)C(OS(=O)(=O)O)C1O

> <MMDid>
36445

> <Molecular_Formula>
C6H12O9S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.020206

$$$$

  SciTegic01210910592D

 39 41  0  0  1  0            999 V2000
    2.4970   -6.4520    0.0000 C   0  0
    2.4970   -5.6270    0.0000 C   0  0
    1.7830   -5.2140    0.0000 C   0  0
    1.7830   -4.3890    0.0000 C   0  0
    1.0680   -3.9770    0.0000 C   0  0
    1.0680   -3.1520    0.0000 N   0  0
    0.3540   -2.7390    0.0000 C   0  0
   -0.3610   -3.1520    0.0000 O   0  0
    0.3540   -1.9140    0.0000 C   0  0
   -0.3610   -1.5020    0.0000 C   0  0
   -0.3610   -0.6770    0.0000 C   0  0
    0.3540   -0.2640    0.0000 C   0  0
    0.3540    0.5610    0.0000 C   0  0
   -0.3610    0.9730    0.0000 C   0  0
   -0.3610    1.7980    0.0000 N   0  0
   -1.0750    2.2110    0.0000 C   0  0
   -1.0750    3.0360    0.0000 O   0  0
   -1.7900    1.7980    0.0000 C   0  0
   -2.2020    1.0840    0.0000 O   0  0
   -2.5040    2.2110    0.0000 O   0  0
    0.3540    2.2110    0.0000 C   0  0
    1.0680    1.7980    0.0000 C   0  0
    1.7830    2.2110    0.0000 C   0  0
    1.7830    3.0360    0.0000 C   0  0
    1.0680    3.4480    0.0000 C   0  0
    0.3540    3.0360    0.0000 C   0  0
   -0.3610    3.4480    0.0000 C   0  0
   -1.1860    3.4480    0.0000 O   0  0
   -0.3610    4.2730    0.0000 O   0  0
   -1.0750    0.5610    0.0000 C   0  0
   -1.7900    0.9730    0.0000 C   0  0
   -2.5040    0.5610    0.0000 C   0  0
   -2.5040   -0.2640    0.0000 C   0  0
   -1.7900   -0.6770    0.0000 C   0  0
   -1.0750   -0.2640    0.0000 C   0  0
    1.0680   -1.5020    0.0000 N   0  0
    1.0680   -0.6770    0.0000 C   0  0
    0.6560    0.0380    0.0000 C   0  0
    1.7830   -0.2640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 11 12  1  0
 11 35  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 30  2  0
 15 16  1  0
 15 21  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 30 35  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01820

> <Synonyms>
Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide

> <Origin>
Drug

> <PreferredName>
Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide

> <Canonical_Smiles>
CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c3ccccc13)NC(=O)C

> <MMDid>
36446

> <Molecular_Formula>
C29H31N3O7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.216202

$$$$

  SciTegic01210910592D

 22 21  0  0  1  0            999 V2000
   -3.4960   -1.8530    0.0000 N   0  0
   -3.4590   -1.0290    0.0000 C   0  0
   -2.7270   -0.6480    0.0000 C   0  0
   -2.6900    0.1760    0.0000 C   0  0
   -1.9580    0.5560    0.0000 N   0  0
   -1.2630    0.1120    0.0000 C   0  0
   -1.2990   -0.7120    0.0000 O   0  0
   -0.5310    0.4930    0.0000 C   0  0
   -0.4940    1.3170    0.0000 N   0  0
    0.1650    0.0490    0.0000 C   0  0
    0.8970    0.4290    0.0000 C   0  0
    1.5920   -0.0140    0.0000 C   0  0
    2.3240    0.3660    0.0000 N   0  0
    3.0200   -0.0780    0.0000 C   0  0
    2.9830   -0.9020    0.0000 N   0  0
    3.7520    0.3030    0.0000 N   0  0
    4.4470   -0.1410    0.0000 N   0  3
    4.4110   -0.9650    0.0000 O   0  5
    5.1790    0.2390    0.0000 O   0  0
   -3.3860    0.6200    0.0000 C   0  0
   -3.3490    1.4440    0.0000 N   0  0
   -4.1180    0.2390    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
M  CHG  2  17   1  18  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01821

> <Synonyms>
L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide

> <Origin>
Drug

> <PreferredName>
L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide

> <Canonical_Smiles>
NCCC(NC(=O)C(N)CCCNC(=N)N[N+](=O)[O-])C(=O)N

> <MMDid>
36447

> <Molecular_Formula>
C10H22N8O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.176402

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    1.7610   -1.4850    0.0000 O   0  0
    0.9540   -1.6560    0.0000 C   0  0
    0.4020   -1.0430    0.0000 C   0  0
    0.6570   -0.2580    0.0000 O   0  0
    0.1050    0.3550    0.0000 C   0  0
    0.8900    0.6100    0.0000 N   0  0
    0.8900    1.4340    0.0000 C   0  0
    1.5570    1.9200    0.0000 O   0  0
    0.1050    1.6900    0.0000 N   0  0
   -0.3800    1.0220    0.0000 C   0  0
   -1.2050    1.0220    0.0000 O   0  0
   -0.7020    0.1830    0.0000 C   0  0
   -1.2540    0.7960    0.0000 O   0  0
   -0.9570   -0.6020    0.0000 C   0  0
   -1.7640   -0.7730    0.0000 O   0  0
   -0.4040   -1.2150    0.0000 C   0  0
   -0.6600   -1.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01823

> <Synonyms>
Beta-D-Glucopyranose Spirohydantoin

> <Origin>
Drug

> <PreferredName>
Beta-D-Glucopyranose Spirohydantoin

> <Canonical_Smiles>
OCC1OC2(NC(=O)NC2=O)C(O)C(O)C1O

> <MMDid>
36448

> <Molecular_Formula>
C8H12N2O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.064453

$$$$

  SciTegic01210910592D

 46 51  0  0  1  0            999 V2000
   -0.3190    3.9770    0.0000 N   0  0
    0.0960    3.2660    0.0000 C   0  0
    0.9190    3.2620    0.0000 O   0  0
   -0.3230    2.5620    0.0000 O   0  0
   -1.1460    2.5500    0.0000 C   0  0
   -1.6300    3.2170    0.0000 C   0  0
   -2.4140    2.9620    0.0000 C   0  0
   -3.1290    3.3740    0.0000 C   0  0
   -3.8440    2.9620    0.0000 C   0  0
   -3.8430    2.1360    0.0000 C   0  0
   -3.1290    1.7240    0.0000 C   0  0
   -2.4140    2.1380    0.0000 C   0  0
   -1.6330    1.8900    0.0000 C   0  0
   -1.3760    1.1220    0.0000 C   0  0
   -1.8690    0.4690    0.0000 C   0  0
   -1.3900   -0.1840    0.0000 N   0  0
   -0.5860    0.0430    0.0000 C   0  0
    0.2250   -0.2830    0.0000 C   0  0
    0.4020   -1.1260    0.0000 C   0  0
    0.0980   -1.9130    0.0000 O   0  0
    1.1880   -1.3390    0.0000 C   0  0
    1.7680   -0.7740    0.0000 C   0  0
    1.6260    0.0300    0.0000 C   0  0
    2.2490    0.5710    0.0000 C   0  0
    2.0870    1.3840    0.0000 C   0  0
    1.3050    1.6490    0.0000 C   0  0
    0.6990    1.0980    0.0000 C   0  0
    0.8550    0.3030    0.0000 C   0  0
    1.3100   -2.1500    0.0000 N   0  0
    2.0840   -2.4060    0.0000 C   0  0
    2.6950   -1.8560    0.0000 O   0  0
    2.2320   -3.2140    0.0000 O   0  0
    3.0120   -3.4780    0.0000 C   0  0
    3.2560   -4.2660    0.0000 C   0  0
    4.0810   -4.2780    0.0000 C   0  0
    4.3470   -3.4970    0.0000 O   0  0
    3.6870   -3.0020    0.0000 C   0  0
   -0.3910   -0.7640    0.0000 C   0  0
   -1.2040   -1.0740    0.0000 C   0  0
   -0.8760   -1.8140    0.0000 C   0  0
   -1.3260   -2.4830    0.0000 C   0  0
   -2.1610   -2.4170    0.0000 C   0  0
   -2.5080   -1.6710    0.0000 C   0  0
   -2.0590   -1.0010    0.0000 C   0  0
   -0.5970    0.8590    0.0000 C   0  0
   -0.0580    1.4400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 45  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 38  1  0
 17 45  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 37  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 39 44  2  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01824

> <Synonyms>
(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate

> <Origin>
Drug

> <PreferredName>
(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate

> <Canonical_Smiles>
NC(O)OC1Cc2ccccc2C1C3CNC(CC(O)C(Cc4ccccc4)NC(=O)OC5CCOC5)(Cc6ccccc6)C3=O

> <MMDid>
36449

> <Molecular_Formula>
C36H43N3O7

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.310102

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    0.8790   -1.5860    0.0000 C   0  0
    0.8790   -0.7620    0.0000 C   0  0
    1.5940   -0.3490    0.0000 C   0  0
    1.5940    0.4760    0.0000 C   0  0
    0.8790    0.8880    0.0000 C   0  0
    0.1650    0.4760    0.0000 C   0  0
   -0.5500    0.8880    0.0000 C   0  0
   -0.5500    1.7140    0.0000 O   0  0
   -1.2640    0.4760    0.0000 N   0  0
   -1.2640   -0.3490    0.0000 C   0  0
   -1.9780   -0.7620    0.0000 N   0  0
   -0.5500   -0.7620    0.0000 N   0  0
    0.1650   -0.3490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 13  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01825

> <Synonyms>
2-Amino-8-Methylquinazolin-4(3h)-One

> <Origin>
Drug

> <PreferredName>
2-Amino-8-Methylquinazolin-4(3h)-One

> <Canonical_Smiles>
Cc1cccc2C(=O)N=C(N)Nc12

> <MMDid>
36450

> <Molecular_Formula>
C9H9N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.074562

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
   -1.6970   -0.5610    0.0000 C   0  0
   -1.1250    0.0330    0.0000 C   0  0
   -0.3240   -0.1650    0.0000 C   0  0
    0.2480    0.4290    0.0000 C   0  0
    1.0490    0.2310    0.0000 N   0  3
    1.8500    0.0330    0.0000 C   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
M  CHG  2   5   1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01826

> <Synonyms>
N-Butyl Isocyanide

> <Origin>
Drug

> <PreferredName>
N-Butyl Isocyanide

> <Canonical_Smiles>
CCCC[N+]#[C-]

> <MMDid>
36451

> <Molecular_Formula>
C5H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
83.073499

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    2.0000    0.6900    0.0000 F   0  0
    5.4640    0.6900    0.0000 F   0  0
    2.0000   -1.3100    0.0000 F   0  0
    5.4640   -1.3100    0.0000 F   0  0
    3.7320   -2.3100    0.0000 O   0  0
    2.8660    2.1900    0.0000 O   0  0
    4.5980    2.1900    0.0000 N   0  0
    3.7320    0.6900    0.0000 C   0  0
    3.7320   -1.3100    0.0000 C   0  0
    2.8660    0.1900    0.0000 C   0  0
    4.5980    0.1900    0.0000 C   0  0
    2.8660   -0.8100    0.0000 C   0  0
    4.5980   -0.8100    0.0000 C   0  0
    3.7320    1.6900    0.0000 C   0  0
    2.8660   -2.8100    0.0000 C   0  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5  9  1  0
  5 15  1  0
  6 14  2  0
  7 14  1  0
  8 10  2  0
  8 11  1  0
  8 14  1  0
  9 12  2  0
  9 13  1  0
 10 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01827

> <Synonyms>
2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide

> <Origin>
Drug

> <PreferredName>
2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide

> <Canonical_Smiles>
COc1c(F)c(F)c(C(=O)N)c(F)c1F

> <MMDid>
36452

> <Molecular_Formula>
C8H5F4NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.0256418

$$$$

  SciTegic01210910592D

 47 49  0  0  1  0            999 V2000
   -1.5700   -7.5980    0.0000 C   0  0
   -1.4840   -6.7770    0.0000 C   0  0
   -0.7300   -6.4420    0.0000 N   0  0
   -0.6440   -5.6210    0.0000 C   0  0
   -1.3110   -5.1360    0.0000 O   0  0
    0.1100   -5.2860    0.0000 C   0  0
    0.1960   -4.4650    0.0000 C   0  0
    0.9500   -4.1300    0.0000 N   0  0
    1.0360   -3.3090    0.0000 C   0  0
    0.3690   -2.8240    0.0000 O   0  0
    1.7900   -2.9740    0.0000 C   0  0
    2.4570   -3.4580    0.0000 O   0  0
    1.8760   -2.1530    0.0000 C   0  0
    2.6970   -2.2390    0.0000 C   0  0
    1.0560   -2.0670    0.0000 C   0  0
    1.9620   -1.3330    0.0000 C   0  0
    2.7160   -0.9970    0.0000 O   0  0
    2.8020   -0.1760    0.0000 P   0  0
    3.6230   -0.2630    0.0000 O   0  0
    1.9820   -0.0900    0.0000 O   0  0
    2.8880    0.6440    0.0000 O   0  0
    2.2210    1.1290    0.0000 P   0  0
    2.7060    1.7960    0.0000 O   0  0
    1.7360    0.4610    0.0000 O   0  0
    1.5540    1.6140    0.0000 O   0  0
    0.8000    1.2780    0.0000 C   0  0
    0.1320    1.7630    0.0000 C   0  0
    0.1320    2.5880    0.0000 O   0  0
   -0.6520    2.8430    0.0000 C   0  0
   -1.1370    2.1760    0.0000 C   0  0
   -1.9620    2.1760    0.0000 O   0  0
   -0.6520    1.5080    0.0000 C   0  0
   -0.9070    0.7240    0.0000 O   0  0
   -1.7140    0.5520    0.0000 P   0  0
   -1.5420   -0.2550    0.0000 O   0  0
   -1.8860    1.3590    0.0000 O   0  0
   -2.5210    0.3800    0.0000 O   0  0
   -0.9070    3.6280    0.0000 N   0  0
   -0.4220    4.2950    0.0000 C   0  0
   -0.9070    4.9630    0.0000 N   0  0
   -1.6920    4.7080    0.0000 C   0  0
   -2.4060    5.1200    0.0000 C   0  0
   -2.4060    5.9450    0.0000 N   0  0
   -3.1210    4.7080    0.0000 N   0  0
   -3.1210    3.8830    0.0000 C   0  0
   -2.4060    3.4700    0.0000 N   0  0
   -1.6920    3.8830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 29 38  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  2  0
 38 39  1  0
 38 47  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 47  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01829

> <Synonyms>
Desulfo-Coenzyme A

> <Origin>
Drug

> <PreferredName>
Desulfo-Coenzyme A

> <Canonical_Smiles>
CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
36453

> <Molecular_Formula>
C21H36N7O16P3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
735.143144

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
    0.3070   -2.6910    0.0000 C   0  0
    0.0640   -1.9030    0.0000 C   0  0
   -0.7250   -2.1460    0.0000 O   0  0
    0.2470   -1.0990    0.0000 N   0  0
    1.0350   -0.8560    0.0000 C   0  0
    1.6400   -1.4170    0.0000 C   0  0
    1.4570   -2.2210    0.0000 C   0  0
    0.6680   -2.4640    0.0000 C   0  0
    0.4850   -3.2680    0.0000 C   0  0
    1.0900   -3.8300    0.0000 C   0  0
    1.8780   -3.5860    0.0000 C   0  0
    2.0610   -2.7820    0.0000 C   0  0
    2.4830   -4.1480    0.0000 P   0  0
    3.0440   -3.5430    0.0000 O   0  0
    1.6940   -4.3910    0.0000 O   0  0
    3.0870   -4.7090    0.0000 O   0  0
    0.9060   -4.6340    0.0000 P   0  0
    1.7100   -4.8180    0.0000 O   0  0
    0.1020   -4.4500    0.0000 O   0  0
    0.7220   -5.4380    0.0000 O   0  0
    1.2190   -0.0510    0.0000 C   0  0
    2.0070    0.1920    0.0000 O   0  0
    0.6140    0.5100    0.0000 N   0  0
    0.7980    1.3140    0.0000 C   0  0
    1.6020    1.4980    0.0000 C   0  0
    1.9600    2.2410    0.0000 C   0  0
    1.6020    2.9840    0.0000 C   0  0
    0.7980    3.1680    0.0000 C   0  0
    0.1530    2.6540    0.0000 C   0  0
   -0.5620    3.0660    0.0000 C   0  0
   -1.2760    2.6540    0.0000 C   0  0
   -1.9910    3.0660    0.0000 O   0  0
   -1.9910    3.8910    0.0000 C   0  0
   -2.7050    4.3040    0.0000 C   0  0
   -2.7050    5.1290    0.0000 C   0  0
   -3.4200    5.5410    0.0000 C   0  0
   -4.1340    5.1290    0.0000 C   0  0
   -4.1340    4.3040    0.0000 C   0  0
   -3.4200    3.8910    0.0000 C   0  0
   -1.2760    1.8290    0.0000 C   0  0
   -0.5620    1.4160    0.0000 C   0  0
    0.1530    1.8290    0.0000 C   0  0
   -1.9910    1.4160    0.0000 C   0  0
   -1.9910    0.5910    0.0000 N   0  0
   -2.7050    1.8290    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 17  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 42  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 42  2  0
 30 31  2  0
 31 32  1  0
 31 40  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  2  0
 40 43  1  0
 41 42  1  0
 43 44  1  0
 43 45  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01830

> <Synonyms>
{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCc3cc(OCC4CCCCC4)c(cc23)C(=O)N

> <MMDid>
36454

> <Molecular_Formula>
C30H41N3O10P2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.226721

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
    0.1320    3.4190    0.0000 N   0  0
   -0.4200    2.8060    0.0000 C   0  0
   -1.2270    2.9770    0.0000 C   0  0
   -1.4820    3.7620    0.0000 C   0  0
   -0.9970    4.4290    0.0000 C   0  0
   -1.4820    5.0970    0.0000 N   0  0
   -2.2670    4.8420    0.0000 C   0  0
   -2.9810    5.2540    0.0000 C   0  0
   -3.6960    4.8420    0.0000 C   0  0
   -3.6960    4.0170    0.0000 C   0  0
   -2.9810    3.6040    0.0000 C   0  0
   -2.2670    4.0170    0.0000 C   0  0
   -0.1650    2.0210    0.0000 C   0  0
   -0.7180    1.4080    0.0000 O   0  0
    0.6420    1.8490    0.0000 O   0  0
    0.8960    1.0650    0.0000 P   0  0
    1.6810    1.3200    0.0000 O   0  0
    0.1120    0.8100    0.0000 O   0  0
    1.1510    0.2800    0.0000 O   0  0
    0.5990   -0.3330    0.0000 C   0  0
    0.8540   -1.1180    0.0000 C   0  0
    0.3690   -1.7850    0.0000 O   0  0
    0.8540   -2.4520    0.0000 C   0  0
    1.6390   -2.1980    0.0000 C   0  0
    2.3060   -2.6820    0.0000 O   0  0
    1.6390   -1.3720    0.0000 C   0  0
    2.3060   -0.8880    0.0000 O   0  0
    0.5990   -3.2370    0.0000 N   0  0
   -0.1850   -3.4920    0.0000 C   0  0
   -0.1850   -4.3170    0.0000 N   0  0
    0.5990   -4.5720    0.0000 C   0  0
    0.9350   -5.3260    0.0000 C   0  0
    0.4500   -5.9930    0.0000 N   0  0
    1.7550   -5.4120    0.0000 N   0  0
    2.2400   -4.7440    0.0000 C   0  0
    1.9050   -3.9910    0.0000 N   0  0
    1.0840   -3.9040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 29  1  0
 28 37  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 37  2  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01831

> <Synonyms>
Tryptophanyl-5'amp

> <Origin>
Drug

> <PreferredName>
Tryptophanyl-5'amp

> <Canonical_Smiles>
NC(Cc1c[nH]c2ccccc12)C(=O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45

> <MMDid>
36455

> <Molecular_Formula>
C21H24N7O8P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.1424

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -2.0410    0.0490    0.0000 C   0  0
   -1.2620    0.3190    0.0000 P   0  0
   -1.5320    1.0990    0.0000 O   0  0
   -0.9910   -0.4600    0.0000 O   0  0
   -0.4820    0.5890    0.0000 C   0  0
    0.1420    0.0490    0.0000 C   0  0
   -0.0140   -0.7610    0.0000 O   0  0
    0.9210    0.3190    0.0000 C   0  0
    1.5450   -0.2210    0.0000 C   0  0
    1.3890   -1.0310    0.0000 O   0  0
    2.3240    0.0490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01832

> <Synonyms>
4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid

> <Origin>
Drug

> <PreferredName>
4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid

> <Canonical_Smiles>
CP(=O)(O)CC(=O)CC(=O)O

> <MMDid>
36456

> <Molecular_Formula>
C5H9O5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.018762

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    3.9600   -1.6500    0.0000 N   0  0
    3.2460   -2.0620    0.0000 C   0  0
    2.5310   -1.6500    0.0000 C   0  0
    2.5310   -0.8250    0.0000 C   0  0
    1.8170   -0.4120    0.0000 C   0  0
    1.1020   -0.8250    0.0000 O   0  0
    1.8170    0.4120    0.0000 N   0  0
    1.1020    0.8250    0.0000 C   0  0
    0.3880    0.4120    0.0000 C   0  0
   -0.3270    0.8250    0.0000 S   0  0
   -1.0410    0.4120    0.0000 C   0  0
   -1.7560    0.8250    0.0000 C   0  0
   -1.7560    1.6500    0.0000 O   0  0
   -2.4700    0.4120    0.0000 C   0  0
   -3.1840    0.8250    0.0000 C   0  0
   -3.8990    0.4120    0.0000 C   0  0
   -3.8990   -0.4120    0.0000 C   0  0
   -3.1840   -0.8250    0.0000 C   0  0
   -2.4700   -0.4120    0.0000 C   0  0
   -1.7560   -0.8250    0.0000 C   0  0
   -1.7560   -1.6500    0.0000 C   0  0
   -1.0410   -2.0620    0.0000 C   0  0
   -0.3270   -1.6500    0.0000 C   0  0
   -0.3270   -0.8250    0.0000 C   0  0
   -1.0410   -0.4120    0.0000 C   0  0
    1.1020    1.6500    0.0000 C   0  0
    1.8170    2.0620    0.0000 O   0  0
    0.3880    2.0620    0.0000 N   0  0
    0.3880    2.8880    0.0000 C   0  0
   -0.3270    3.3000    0.0000 C   0  0
   -1.0410    2.8880    0.0000 O   0  0
   -0.3270    4.1250    0.0000 O   0  0
    3.2460   -2.8880    0.0000 C   0  0
    2.5310   -3.3000    0.0000 O   0  0
    3.9600   -3.3000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 26  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 25  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01834
DB04187

> <Synonyms>
(9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene
(9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene

> <Origin>
Drug
Drug

> <PreferredName>
(9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC1C(O)c2ccccc2c3ccccc13)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
36457

> <Molecular_Formula>
C24H27N3O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
501.156973

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    2.5920    1.0520    0.0000 C   0  0
    2.6440    0.2290    0.0000 C   0  0
    3.3840   -0.1370    0.0000 N   0  0
    1.9580   -0.2290    0.0000 N   0  0
    1.2180    0.1370    0.0000 C   0  0
    0.5320   -0.3200    0.0000 C   0  0
   -0.2080    0.0460    0.0000 C   0  0
   -0.2600    0.8690    0.0000 F   0  0
   -0.8940   -0.4120    0.0000 C   0  0
   -1.6340   -0.0460    0.0000 C   0  0
   -1.6860    0.7780    0.0000 N   0  0
   -2.3200   -0.5030    0.0000 C   0  0
   -2.2670   -1.3260    0.0000 O   0  0
   -3.0600   -0.1370    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01835

> <Synonyms>
4r-Fluoro-N6-Ethanimidoyl-L-Lysine

> <Origin>
Drug

> <PreferredName>
4r-Fluoro-N6-Ethanimidoyl-L-Lysine

> <Canonical_Smiles>
CC(=N)NCCC(F)CC(N)C(=O)O

> <MMDid>
36458

> <Molecular_Formula>
C8H16FN3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.1226552

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    4.9800   -3.1910    0.0000 Cl  0  0
    4.2660   -2.7780    0.0000 C   0  0
    4.2660   -1.9530    0.0000 C   0  0
    3.5510   -1.5410    0.0000 C   0  0
    2.8370   -1.9530    0.0000 C   0  0
    2.1220   -1.5410    0.0000 C   0  0
    1.4080   -1.9530    0.0000 C   0  0
    1.4080   -2.7780    0.0000 C   0  0
    2.1220   -3.1910    0.0000 C   0  0
    2.8370   -2.7780    0.0000 C   0  0
    3.5510   -3.1910    0.0000 C   0  0
    0.6940   -1.5410    0.0000 S   0  0
    0.2810   -2.2550    0.0000 O   0  0
    1.1060   -0.8260    0.0000 O   0  0
   -0.0210   -1.1280    0.0000 N   0  0
   -0.0210   -0.3030    0.0000 C   0  0
   -0.7360    0.1090    0.0000 C   0  0
   -1.4500   -0.3030    0.0000 N   0  0
   -1.4500   -1.1280    0.0000 C   0  0
   -0.7360   -1.5410    0.0000 C   0  0
   -2.1640    0.1090    0.0000 C   0  0
   -2.8790   -0.3030    0.0000 O   0  0
   -2.1640    0.9340    0.0000 C   0  0
   -1.4500    1.3470    0.0000 C   0  0
   -1.4500    2.1720    0.0000 C   0  0
   -2.1640    2.5840    0.0000 N   0  0
   -2.8790    2.1720    0.0000 C   0  0
   -2.8790    1.3470    0.0000 C   0  0
   -2.1640    3.4090    0.0000 C   0  0
   -1.4500    3.8220    0.0000 C   0  0
   -1.4500    4.6470    0.0000 C   0  0
   -2.1640    5.0590    0.0000 N   0  0
   -2.8790    4.6470    0.0000 C   0  0
   -2.8790    3.8220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01836

> <Synonyms>
[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone

> <Origin>
Drug

> <PreferredName>
[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone

> <Canonical_Smiles>
Clc1ccc2cc(ccc2c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5

> <MMDid>
36459

> <Molecular_Formula>
C25H27ClN4O3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.14923971

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    0.8120   -1.2560    0.0000 C   0  0
    0.0970   -0.8440    0.0000 C   0  0
    0.0970   -0.0190    0.0000 C   0  0
   -0.6170    0.3940    0.0000 O   0  0
   -1.3320   -0.0190    0.0000 C   0  0
   -2.0460    0.3940    0.0000 C   0  0
   -2.7600   -0.0190    0.0000 C   0  0
   -2.7600   -0.8440    0.0000 C   0  0
   -3.4750   -1.2560    0.0000 O   0  0
   -2.0460   -1.2560    0.0000 C   0  0
   -1.3320   -0.8440    0.0000 C   0  0
   -0.6170   -1.2560    0.0000 C   0  0
   -0.6170   -2.0810    0.0000 O   0  0
    0.8120    0.3940    0.0000 C   0  0
    1.5260   -0.0190    0.0000 C   0  0
    2.2410    0.3940    0.0000 C   0  0
    2.9550   -0.0190    0.0000 Br  0  0
    2.2410    1.2190    0.0000 C   0  0
    2.9550    1.6310    0.0000 O   0  0
    1.5260    1.6310    0.0000 C   0  0
    1.5260    2.4560    0.0000 Br  0  0
    0.8120    1.2190    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  3 14  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01838

> <Synonyms>
6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone

> <Origin>
Drug

> <PreferredName>
6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone

> <Canonical_Smiles>
CC1=C(Oc2ccc(O)cc2C1=O)c3cc(Br)c(O)c(Br)c3

> <MMDid>
36460

> <Molecular_Formula>
C16H10Br2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.8945852

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    3.4580    0.4150    0.0000 O   0  0
    2.7710   -0.0430    0.0000 C   0  0
    2.0320    0.3230    0.0000 C   0  0
    1.3450   -0.1340    0.0000 C   0  0
    1.3980   -0.9580    0.0000 O   0  0
    0.6060    0.2320    0.0000 C   0  0
    0.5530    1.0550    0.0000 O   0  0
   -0.0810   -0.2260    0.0000 C   0  0
   -0.0280   -1.0490    0.0000 O   0  0
   -0.8200    0.1400    0.0000 C   0  0
   -1.5070   -0.3170    0.0000 C   0  0
   -2.2460    0.0490    0.0000 P   0  0
   -2.6120   -0.6910    0.0000 O   0  0
   -1.8800    0.7880    0.0000 O   0  0
   -2.9860    0.4150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01840

> <Synonyms>
2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate

> <Origin>
Drug

> <PreferredName>
2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate

> <Canonical_Smiles>
OCCC(O)C(O)C(O)\C=C\P(=O)(O)O

> <MMDid>
36461

> <Molecular_Formula>
C7H15O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.055542

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
    0.0000   -1.8150    0.0000 C   0  0
    0.0000   -0.9900    0.0000 C   0  0
    0.7140   -0.5780    0.0000 C   0  0
    0.7140    0.2480    0.0000 C   0  0
    1.4290    0.6600    0.0000 O   0  0
    0.0000    0.6600    0.0000 C   0  0
    0.0000    1.4850    0.0000 O   0  0
   -0.7140    0.2480    0.0000 C   0  0
   -1.4290    0.6600    0.0000 O   0  0
   -0.7140   -0.5780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01841

> <Synonyms>
4,6-Dideoxyglucose

> <Origin>
Drug

> <PreferredName>
4,6-Dideoxyglucose

> <Canonical_Smiles>
CC1CC(O)C(O)C(O)O1

> <MMDid>
36462

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    1.0980   -4.1560    0.0000 N   0  0
    1.0980   -3.3310    0.0000 C   0  0
    1.8120   -2.9180    0.0000 N   0  0
    1.8120   -2.0930    0.0000 C   0  0
    1.0980   -1.6810    0.0000 N   0  0
    0.3830   -2.0930    0.0000 C   0  0
   -0.4020   -1.8380    0.0000 N   0  0
   -0.8870   -2.5060    0.0000 C   0  0
   -0.4020   -3.1730    0.0000 N   0  0
    0.3830   -2.9180    0.0000 C   0  0
   -0.6570   -1.0540    0.0000 C   0  0
   -0.1720   -0.3860    0.0000 O   0  0
   -0.6570    0.2810    0.0000 C   0  0
   -0.4020    1.0660    0.0000 C   0  0
    0.4050    1.2380    0.0000 O   0  0
    0.6600    2.0220    0.0000 P   0  0
   -0.1240    2.2770    0.0000 O   0  0
    1.4450    1.7670    0.0000 O   0  0
    0.9150    2.8070    0.0000 O   0  0
    1.7220    2.9780    0.0000 P   0  0
    1.5510    3.7850    0.0000 O   0  0
    1.8940    2.1710    0.0000 O   0  0
    2.5290    3.1500    0.0000 O   0  0
   -1.4410    0.0260    0.0000 C   0  0
   -2.1090    0.5110    0.0000 O   0  0
   -2.0220    1.3320    0.0000 P   0  0
   -2.8430    1.4180    0.0000 O   0  0
   -1.2020    1.2460    0.0000 O   0  0
   -1.9360    2.1520    0.0000 O   0  0
   -1.4410   -0.7990    0.0000 C   0  0
   -2.1090   -1.2840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01842

> <Synonyms>
3'-Phosphate-Adenosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
3'-Phosphate-Adenosine-5'-Diphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C3O

> <MMDid>
36463

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   -0.1410   -2.3370    0.0000 N   0  0
    0.1140   -1.5520    0.0000 N   0  0
    0.8980   -1.2970    0.0000 C   0  0
    1.5660   -1.7820    0.0000 O   0  0
    0.8980   -0.4720    0.0000 N   0  0
    0.1140   -0.2170    0.0000 C   0  0
    0.6660    0.3960    0.0000 O   0  0
    0.4110    1.1810    0.0000 C   0  0
    0.9630    1.7940    0.0000 C   0  0
    1.7700    1.6220    0.0000 O   0  0
   -0.3960    1.3520    0.0000 C   0  0
   -0.6510    2.1370    0.0000 O   0  0
   -0.9480    0.7390    0.0000 C   0  0
   -1.7550    0.9100    0.0000 O   0  0
   -0.6930   -0.0460    0.0000 C   0  0
   -1.2450   -0.6590    0.0000 O   0  0
   -0.3710   -0.8850    0.0000 C   0  0
   -1.1960   -0.8850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 17  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01843

> <Synonyms>
3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

> <Origin>
Drug

> <PreferredName>
3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

> <Canonical_Smiles>
NN1C(=O)NC2(OC(CO)C(O)C(O)C2O)C1=O

> <MMDid>
36464

> <Molecular_Formula>
C8H13N3O7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.075352

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    1.1430   -2.3100    0.0000 C   0  0
    0.4290   -1.8980    0.0000 C   0  0
    0.4290   -1.0720    0.0000 C   0  0
   -0.2860   -0.6600    0.0000 C   0  0
   -0.2860    0.1650    0.0000 C   0  0
    0.4290    0.5780    0.0000 C   0  0
    0.4290    1.4020    0.0000 C   0  0
   -0.2860    1.8150    0.0000 C   0  0
   -1.0000    1.4020    0.0000 C   0  0
   -1.0000    0.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01845

> <Synonyms>
N-Butylbenzene

> <Origin>
Drug

> <PreferredName>
N-Butylbenzene

> <Canonical_Smiles>
CCCCc1ccccc1

> <MMDid>
36465

> <Molecular_Formula>
C10H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.10955

$$$$

  SciTegic01210910592D

 49 51  0  0  1  0            999 V2000
    2.7930   -1.8990    0.0000 C   0  0
    1.9730   -1.8120    0.0000 C   0  0
    1.1520   -1.7260    0.0000 C   0  0
    2.0590   -0.9920    0.0000 C   0  0
    2.8130   -0.6560    0.0000 O   0  0
    2.8990    0.1640    0.0000 P   0  0
    3.7190    0.0780    0.0000 O   0  0
    2.0780    0.2500    0.0000 O   0  0
    2.9850    0.9840    0.0000 O   0  0
    2.3180    1.4690    0.0000 P   0  0
    2.8020    2.1370    0.0000 O   0  0
    1.8330    0.8020    0.0000 O   0  0
    1.6500    1.9540    0.0000 O   0  0
    0.8960    1.6190    0.0000 C   0  0
    0.2290    2.1040    0.0000 C   0  0
    0.2290    2.9290    0.0000 O   0  0
   -0.5560    3.1840    0.0000 C   0  0
   -1.0400    2.5160    0.0000 C   0  0
   -1.8660    2.5160    0.0000 O   0  0
   -0.5560    1.8490    0.0000 C   0  0
   -0.8100    1.0640    0.0000 O   0  0
   -1.6180    0.8930    0.0000 P   0  0
   -1.4460    0.0860    0.0000 O   0  0
   -1.7890    1.7000    0.0000 O   0  0
   -2.4240    0.7210    0.0000 O   0  0
   -0.8100    3.9680    0.0000 N   0  0
   -0.3260    4.6360    0.0000 C   0  0
   -0.8100    5.3030    0.0000 N   0  0
   -1.5950    5.0480    0.0000 C   0  0
   -2.3100    5.4610    0.0000 C   0  0
   -2.3100    6.2860    0.0000 N   0  0
   -3.0240    5.0480    0.0000 N   0  0
   -3.0240    4.2230    0.0000 C   0  0
   -2.3100    3.8110    0.0000 N   0  0
   -1.5950    4.2230    0.0000 C   0  0
    1.8860   -2.6330    0.0000 C   0  0
    2.5540   -3.1180    0.0000 O   0  0
    1.1330   -2.9690    0.0000 C   0  0
    0.4650   -2.4840    0.0000 O   0  0
    1.0460   -3.7890    0.0000 N   0  0
    0.2930   -4.1250    0.0000 C   0  0
    0.2070   -4.9450    0.0000 C   0  0
   -0.5470   -5.2810    0.0000 C   0  0
   -1.2140   -4.7960    0.0000 O   0  0
   -0.6330   -6.1010    0.0000 N   0  0
   -1.3870   -6.4370    0.0000 C   0  0
   -1.4730   -7.2570    0.0000 C   0  0
   -2.2270   -7.5930    0.0000 S   0  0
   -2.3130   -8.4130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01846

> <Synonyms>
Oxidized Coenzyme A

> <Origin>
Drug

> <PreferredName>
Oxidized Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSO

> <MMDid>
36466

> <Molecular_Formula>
C21H36N7O17P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.11013

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    0.7380   -0.9190    0.0000 C   0  0
   -0.0620   -0.7210    0.0000 C   0  0
   -0.6340   -1.3150    0.0000 C   0  0
   -0.2910    0.0720    0.0000 C   0  0
    0.2810    0.6660    0.0000 N   0  0
    1.0820    0.4680    0.0000 C   0  0
    1.3100   -0.3240    0.0000 N   0  0
    1.6540    1.0630    0.0000 O   0  0
   -1.0920    0.2700    0.0000 C   0  0
   -1.3210    1.0630    0.0000 O   0  0
   -1.6640   -0.3240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01847

> <Synonyms>
N-Carbamyl-D-Valine

> <Origin>
Drug

> <PreferredName>
N-Carbamyl-D-Valine

> <Canonical_Smiles>
CC(C)C(NC(=O)N)C(=O)O

> <MMDid>
36467

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    1.7550    0.2340    0.0000 O   0  0
    1.4850   -0.5460    0.0000 C   0  0
    2.0250   -1.1690    0.0000 O   0  0
    0.6750   -0.7020    0.0000 C   0  0
    0.1350   -0.0780    0.0000 C   0  0
   -0.6750   -0.2340    0.0000 C   0  0
   -0.9450   -1.0130    0.0000 O   0  0
   -1.7550   -1.1690    0.0000 Ca  0  0
   -1.2150    0.3900    0.0000 C   0  0
   -0.9450    1.1690    0.0000 O   0  0
   -2.0250    0.2340    0.0000 O   0  0
    0.4050    0.7020    0.0000 C   0  0
   -0.1350    1.3250    0.0000 O   0  0
    1.2150    0.8580    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01848

> <Synonyms>
Isocitrate Calcium Complex

> <Origin>
Drug

> <PreferredName>
Isocitrate Calcium Complex

> <Canonical_Smiles>
OC(=O)CC(C(O[Ca])C(=O)O)C(=O)O

> <MMDid>
36468

> <Molecular_Formula>
C6H7CaO7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.9817712

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -0.0300    2.5270    0.0000 C   0  0
   -0.0300    1.7020    0.0000 O   0  0
   -0.7440    1.2890    0.0000 C   0  0
   -1.4590    1.7020    0.0000 C   0  0
   -1.4590    2.5270    0.0000 C   0  0
   -0.7440    2.9390    0.0000 C   0  0
   -0.7440    3.7640    0.0000 C   0  0
   -1.4590    4.1770    0.0000 C   0  0
   -2.1730    3.7640    0.0000 C   0  0
   -2.1730    2.9390    0.0000 C   0  0
   -0.7440    0.4640    0.0000 C   0  0
   -1.4590    0.0520    0.0000 C   0  0
   -0.0300    0.0520    0.0000 C   0  0
   -0.0300   -0.7730    0.0000 C   0  0
   -0.7440   -1.1860    0.0000 C   0  0
    0.6850   -1.1860    0.0000 C   0  0
    0.6850   -2.0110    0.0000 C   0  0
    1.3990   -2.4230    0.0000 C   0  0
    2.1140   -2.0110    0.0000 N   0  0
    1.3990   -3.2480    0.0000 C   0  0
    0.6850   -3.6610    0.0000 C   0  0
    2.1140   -3.6610    0.0000 C   0  0
    2.8280   -3.2480    0.0000 O   0  0
    2.1140   -4.4860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01850

> <Synonyms>
(2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid

> <Origin>
Drug

> <PreferredName>
(2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid

> <Canonical_Smiles>
COC(Cc1ccccc1)C(C)\C=C(/C)\C=C\C(N)C(C)C(=O)O

> <MMDid>
36469

> <Molecular_Formula>
C20H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.214744

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
   -0.4150    2.6740    0.0000 C   0  0
    0.1680    2.0900    0.0000 C   0  0
   -0.0450    1.2930    0.0000 C   0  0
    0.5380    0.7100    0.0000 C   0  0
    0.3250   -0.0870    0.0000 N   0  3
    1.1220   -0.3000    0.0000 C   0  0
    1.3350   -1.0970    0.0000 C   0  0
    2.1320   -1.3110    0.0000 C   0  0
    2.3460   -2.1080    0.0000 C   0  0
   -0.4720    0.1260    0.0000 C   0  0
   -0.6860    0.9230    0.0000 C   0  0
   -1.4820    1.1370    0.0000 C   0  0
   -1.6960    1.9340    0.0000 C   0  0
    0.1110   -0.8840    0.0000 C   0  0
   -0.6860   -1.0970    0.0000 C   0  0
   -0.8990   -1.8940    0.0000 C   0  0
   -1.6960   -2.1080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01851

> <Synonyms>
Tetrabutylammonium Ion

> <Origin>
Drug

> <PreferredName>
Tetrabutylammonium Ion

> <Canonical_Smiles>
CCCC[N+](CCCC)(CCCC)CCCC

> <MMDid>
36470

> <Molecular_Formula>
C16H36N

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
242.285323

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   -0.5720   -1.5680    0.0000 N   0  0
    0.1430   -1.1550    0.0000 C   0  0
    0.8570   -1.5680    0.0000 O   0  0
    0.1430   -0.3300    0.0000 C   0  0
    0.8570    0.0820    0.0000 C   0  0
    0.8570    0.9080    0.0000 N   0  0
    0.1430    1.3200    0.0000 C   0  0
   -0.5720    0.9080    0.0000 C   0  0
   -1.2860    1.3200    0.0000 Br  0  0
   -0.5720    0.0820    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01854

> <Synonyms>
5-Bromonicotinamide

> <Origin>
Drug

> <PreferredName>
5-Bromonicotinamide

> <Canonical_Smiles>
NC(=O)c1cncc(Br)c1

> <MMDid>
36471

> <Molecular_Formula>
C6H5BrN2O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.9585256

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -0.8770   -1.3780    0.0000 C   0  0
   -0.3660   -0.7300    0.0000 C   0  0
    0.4580   -0.7620    0.0000 C   0  0
    0.7430    0.0130    0.0000 C   0  0
    0.0950    0.5230    0.0000 N   0  0
   -0.5910    0.0640    0.0000 C   0  0
   -1.3650    0.3500    0.0000 C   0  0
   -1.9990   -0.1780    0.0000 O   0  0
   -1.5050    1.1630    0.0000 O   0  0
    1.5370    0.2370    0.0000 N   0  0
    1.7400    1.0370    0.0000 C   0  0
    2.1280   -0.3390    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01855

> <Synonyms>
5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid

> <Canonical_Smiles>
CC1CC(NC1C(=O)O)N(C)O

> <MMDid>
36472

> <Molecular_Formula>
C7H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.100443

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
   -1.9440    0.2070    0.0000 C   0  0
   -1.5040   -0.4910    0.0000 C   0  0
   -0.6800   -0.4600    0.0000 C   0  0
   -0.2400   -1.1580    0.0000 C   0  0
    0.5840   -1.1260    0.0000 C   0  0
    0.9690   -0.3960    0.0000 N   0  0
    0.5300    0.3020    0.0000 C   0  0
   -0.2950    0.2700    0.0000 O   0  0
    0.9140    1.0310    0.0000 O   0  0
    0.4750    1.7300    0.0000 C   0  0
    0.8600    2.4590    0.0000 C   0  0
    1.6850    2.4590    0.0000 C   0  0
    1.6850    3.2840    0.0000 C   0  0
    0.8600    3.2840    0.0000 C   0  0
    0.1300    2.0740    0.0000 C   0  0
   -0.5680    2.5140    0.0000 C   0  0
   -0.5360    3.3380    0.0000 C   0  0
   -1.2350    3.7780    0.0000 C   0  0
   -1.9640    3.3930    0.0000 C   0  0
   -2.6630    3.8320    0.0000 F   0  0
   -1.9960    2.5680    0.0000 C   0  0
   -1.2980    2.1290    0.0000 C   0  0
    1.0240   -1.8240    0.0000 C   0  0
    1.8480   -1.7930    0.0000 O   0  0
    0.6390   -2.5540    0.0000 C   0  0
   -0.1860   -2.5860    0.0000 O   0  0
    1.0780   -3.2520    0.0000 N   0  0
    0.6930   -3.9820    0.0000 C   0  0
   -0.1230   -4.1000    0.0000 N   0  0
   -0.2640   -4.9120    0.0000 N   0  0
    0.4660   -5.2970    0.0000 C   0  0
    1.0570   -4.7220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01858

> <Synonyms>
[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

> <Origin>
Drug

> <PreferredName>
[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

> <Canonical_Smiles>
CCCCC(NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc3cc[nH]n3

> <MMDid>
36473

> <Molecular_Formula>
C23H29FN4O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.2172842

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    0.3310   -4.2510    0.0000 N   0  0
    0.3310   -3.4260    0.0000 C   0  0
    1.0460   -3.0140    0.0000 N   0  0
    1.0460   -2.1890    0.0000 C   0  0
    0.3310   -1.7760    0.0000 N   0  0
   -0.3830   -2.1890    0.0000 C   0  0
   -1.1680   -1.9340    0.0000 N   0  0
   -1.6530   -2.6010    0.0000 C   0  0
   -1.1680   -3.2690    0.0000 N   0  0
   -0.3830   -3.0140    0.0000 C   0  0
   -1.4230   -1.1490    0.0000 C   0  0
   -0.9380   -0.4820    0.0000 O   0  0
   -1.4230    0.1860    0.0000 C   0  0
   -1.1680    0.9700    0.0000 C   0  0
   -0.3610    1.1420    0.0000 O   0  0
   -0.1060    1.9260    0.0000 P   0  0
   -0.8910    2.1810    0.0000 O   0  0
    0.6790    1.6710    0.0000 O   0  0
    0.1490    2.7110    0.0000 O   0  0
    0.9560    2.8820    0.0000 P   0  0
    0.7840    3.6890    0.0000 O   0  0
    1.1270    2.0760    0.0000 O   0  0
    1.7630    3.0540    0.0000 O   0  0
    2.3150    2.4410    0.0000 P   0  0
    2.9280    2.9930    0.0000 O   0  0
    1.7020    1.8890    0.0000 O   0  0
    2.8670    1.8280    0.0000 O   0  0
   -2.2080   -0.0690    0.0000 C   0  0
   -2.2080   -0.8940    0.0000 C   0  0
   -2.8750   -1.3790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 29  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01860

> <Synonyms>
Cordycepin Triphosphate

> <Origin>
Drug

> <PreferredName>
Cordycepin Triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3O

> <MMDid>
36474

> <Molecular_Formula>
C10H16N5O12P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.000836

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    1.1910   -1.2920    0.0000 C   0  0
    0.4760   -1.7050    0.0000 C   0  0
    0.4760   -2.5300    0.0000 C   0  0
   -0.2380   -1.2920    0.0000 S   0  0
   -0.2380   -0.4680    0.0000 C   0  0
    0.4760   -0.0550    0.0000 O   0  0
    0.4760    0.7700    0.0000 C   0  0
    1.1910    1.1820    0.0000 C   0  0
    1.9050    0.7700    0.0000 O   0  0
   -0.2380    1.1820    0.0000 C   0  0
   -0.2380    2.0070    0.0000 O   0  0
   -0.9530    0.7700    0.0000 C   0  0
   -1.6670    1.1820    0.0000 O   0  0
   -0.9530   -0.0550    0.0000 C   0  0
   -1.6670   -0.4680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01862

> <Synonyms>
1-(Isopropylthio)-Beta-Galactopyranside

> <Origin>
Drug

> <PreferredName>
1-(Isopropylthio)-Beta-Galactopyranside

> <Canonical_Smiles>
CC(C)SC1OC(CO)C(O)C(O)C1O

> <MMDid>
36475

> <Molecular_Formula>
C9H18O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.087496

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    0.2040   -1.9150    0.0000 O   0  0
    0.2040   -1.0900    0.0000 C   0  0
    0.9190   -0.6780    0.0000 C   0  0
    1.6330   -1.0900    0.0000 O   0  0
    1.6330   -1.9150    0.0000 P   0  0
    2.4580   -1.9150    0.0000 O   0  0
    0.8080   -1.9150    0.0000 O   0  0
    1.6330   -2.7400    0.0000 O   0  0
    0.9190    0.1470    0.0000 C   0  0
    1.6330    0.5600    0.0000 O   0  0
    0.2040    0.5600    0.0000 C   0  0
    0.2040    1.3850    0.0000 O   0  0
    0.9190    1.7970    0.0000 P   0  0
    0.5060    2.5120    0.0000 O   0  0
    1.3310    1.0830    0.0000 O   0  0
    1.6330    2.2100    0.0000 O   0  0
   -0.5100    0.1470    0.0000 C   0  0
   -1.2250    0.5600    0.0000 O   0  0
   -1.2250    1.3850    0.0000 P   0  0
   -2.0500    1.3850    0.0000 O   0  0
   -0.4000    1.3850    0.0000 O   0  0
   -1.2250    2.2100    0.0000 O   0  0
   -0.5100   -0.6780    0.0000 C   0  0
   -1.2250   -1.0900    0.0000 O   0  0
   -1.9390   -0.6780    0.0000 P   0  0
   -2.3520   -1.3920    0.0000 O   0  0
   -1.5270    0.0370    0.0000 O   0  0
   -2.6540   -0.2650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01863
DB03265

> <Synonyms>
Inositol 1,3,4,5-Tetrakisphosphate
Inositol-(1,3,4,5)-Tetrakisphosphate

> <Origin>
Drug
Drug

> <PreferredName>
Inositol 1,3,4,5-Tetrakisphosphate

> <Canonical_Smiles>
OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
36476

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    1.7950   -1.7340    0.0000 N   0  0
    1.0800   -2.1460    0.0000 C   0  0
    0.3660   -1.7340    0.0000 N   0  0
   -0.3480   -2.1460    0.0000 C   0  0
   -1.1330   -1.8920    0.0000 N   0  0
   -1.6180   -2.5590    0.0000 C   0  0
   -1.1330   -3.2260    0.0000 N   0  0
   -0.3480   -2.9710    0.0000 C   0  0
    0.3660   -3.3840    0.0000 C   0  0
    0.3660   -4.2090    0.0000 O   0  0
    1.0800   -2.9710    0.0000 N   0  0
   -1.3880   -1.1070    0.0000 C   0  0
   -0.9030   -0.4390    0.0000 O   0  0
   -1.3880    0.2280    0.0000 C   0  0
   -1.1330    1.0130    0.0000 C   0  0
   -0.3260    1.1840    0.0000 O   0  0
   -0.0710    1.9690    0.0000 P   0  0
   -0.8560    2.2240    0.0000 O   0  0
    0.7130    1.7140    0.0000 O   0  0
    0.1840    2.7530    0.0000 O   0  0
    0.9910    2.9250    0.0000 P   0  0
    0.8190    3.7320    0.0000 O   0  0
    1.1620    2.1180    0.0000 O   0  0
    1.7980    3.0960    0.0000 O   0  0
    2.3500    2.4830    0.0000 P   0  0
    2.9630    3.0350    0.0000 O   0  0
    1.7370    1.9310    0.0000 O   0  0
    2.9020    1.8700    0.0000 S   0  0
   -2.1730   -0.0270    0.0000 C   0  0
   -2.8400    0.4580    0.0000 O   0  0
   -2.1730   -0.8520    0.0000 C   0  0
   -2.8400   -1.3370    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01864

> <Synonyms>
5'-Guanosine-Diphosphate-Monothiophosphate

> <Origin>
Drug

> <PreferredName>
5'-Guanosine-Diphosphate-Monothiophosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=S)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
36477

> <Molecular_Formula>
C10H16N5O13P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.967822

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
   -0.4160    0.3580    0.0000 C   0  0
   -0.0040   -0.3560    0.0000 N   0  0
   -0.4160   -1.0710    0.0000 C   0  0
   -1.2420   -1.0710    0.0000 C   0  0
   -1.7260   -0.4030    0.0000 C   0  0
   -2.5110   -0.6580    0.0000 C   0  0
   -3.2260   -0.2460    0.0000 C   0  0
   -3.9400   -0.6580    0.0000 C   0  0
   -3.9400   -1.4830    0.0000 C   0  0
   -3.2260   -1.8960    0.0000 C   0  0
   -2.5110   -1.4830    0.0000 C   0  0
   -1.7260   -1.7380    0.0000 N   0  0
   -1.4720   -2.5230    0.0000 C   0  0
    0.8210   -0.3560    0.0000 C   0  0
    1.2340   -1.0710    0.0000 O   0  0
    1.2340    0.3580    0.0000 C   0  0
    2.0580    0.3580    0.0000 C   0  0
    2.4710    1.0730    0.0000 C   0  0
    3.2960    1.0730    0.0000 C   0  0
    3.7080    1.7870    0.0000 C   0  0
    3.2960    2.5020    0.0000 C   0  0
    3.7080    3.2160    0.0000 N   0  0
    2.4710    2.5020    0.0000 N   0  0
    2.0580    1.7870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01865

> <Synonyms>
3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide

> <Origin>
Drug

> <PreferredName>
3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide

> <Canonical_Smiles>
CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c3ccc(N)nc3

> <MMDid>
36478

> <Molecular_Formula>
C19H20N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.163711

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -1.4800   -0.4420    0.0000 O   0  0
   -0.7660   -0.8540    0.0000 C   0  0
   -0.7660   -1.6800    0.0000 O   0  0
   -0.0510   -0.4420    0.0000 C   0  0
   -0.0510    0.3830    0.0000 C   0  0
    0.6630    0.7960    0.0000 C   0  0
    0.6630    1.6200    0.0000 C   0  0
   -0.0510    2.0330    0.0000 C   0  0
   -0.7660    1.6200    0.0000 C   0  0
   -0.7660    0.7960    0.0000 C   0  0
    0.6630   -0.8540    0.0000 S   0  0
    1.0760   -0.1400    0.0000 O   0  0
    0.2510   -1.5690    0.0000 O   0  0
    1.3780   -1.2670    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01866

> <Synonyms>
RU79256

> <Origin>
Drug

> <PreferredName>
RU79256

> <Canonical_Smiles>
OC(=O)C(c1ccccc1)S(=O)(=O)O

> <MMDid>
36479

> <Molecular_Formula>
C8H8O5S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.009246

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
   -3.2490   -1.0750    0.0000 C   0  0
   -3.2120   -0.2510    0.0000 C   0  0
   -2.4800    0.1300    0.0000 N   0  0
   -1.7850   -0.3140    0.0000 C   0  0
   -1.8220   -1.1380    0.0000 O   0  0
   -1.0530    0.0660    0.0000 C   0  0
   -0.3570   -0.3770    0.0000 C   0  0
    0.3750    0.0030    0.0000 C   0  0
    1.0700   -0.4410    0.0000 C   0  0
    1.8020   -0.0600    0.0000 C   0  0
    2.4980   -0.5040    0.0000 N   0  0
    3.2300   -0.1240    0.0000 C   0  0
    3.2660    0.7000    0.0000 O   0  0
    3.9250   -0.5680    0.0000 C   0  0
    4.6570   -0.1870    0.0000 N   0  3
    1.8390    0.7640    0.0000 C   0  0
    1.1430    1.2080    0.0000 O   0  5
    2.5710    1.1440    0.0000 O   0  0
   -3.9080    0.1930    0.0000 P   0  0
   -3.8710    1.0170    0.0000 O   0  0
   -4.6400   -0.1870    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
 19 20  2  0
 19 21  1  0
M  CHG  3  15   1  17  -1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01868

> <Synonyms>
Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate

> <Origin>
Drug

> <PreferredName>
Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate

> <Canonical_Smiles>
CC(NC(=O)CCCCC(NC(=O)C[NH3+])C(=O)[O-])P(=O)[O-]

> <MMDid>
36480

> <Molecular_Formula>
C11H21N3O6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
322.11625

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.7740   -1.9590    0.0000 O   0  0
    0.0600   -1.5470    0.0000 C   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 S   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 O   0  0
   -0.6550    0.5160    0.0000 C   0  0
   -1.3690    0.9280    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01870
DB03857

> <Synonyms>
1,4-Dithio-Alpha-D-Mannose
1,4-Deoxy-1,4-Dithio-Beta-D-Glucopyranose

> <Origin>
Drug
Drug

> <PreferredName>
1,4-Dithio-Alpha-D-Mannose

> <Canonical_Smiles>
OCC1OC(S)C(O)C(O)C1S

> <MMDid>
36481

> <Molecular_Formula>
C6H12O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.017702

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    0.5080    3.5790    0.0000 O   0  0
   -0.2070    3.1660    0.0000 C   0  0
   -0.2070    2.3420    0.0000 C   0  0
    0.5080    1.9290    0.0000 O   0  0
   -0.9210    1.9290    0.0000 C   0  0
   -1.6360    2.3420    0.0000 C   0  0
   -1.6360    3.1660    0.0000 C   0  0
   -0.9210    3.5790    0.0000 C   0  0
   -0.9210    4.4040    0.0000 C   0  0
   -1.6360    4.8160    0.0000 C   0  0
   -2.3500    4.4040    0.0000 C   0  0
   -2.3500    3.5790    0.0000 C   0  0
   -0.9210    1.1040    0.0000 N   0  0
   -0.2070    0.6920    0.0000 C   0  0
    0.5080    1.1040    0.0000 O   0  0
   -0.2070   -0.1340    0.0000 C   0  0
   -0.9210   -0.5460    0.0000 C   0  0
   -0.9210   -1.3710    0.0000 C   0  0
   -1.6360   -1.7840    0.0000 C   0  0
   -1.6360   -2.6080    0.0000 C   0  0
   -0.9210   -3.0210    0.0000 C   0  0
   -0.2070   -2.6080    0.0000 C   0  0
   -0.2070   -1.7840    0.0000 C   0  0
    0.5080   -0.5460    0.0000 N   0  0
    0.5080   -1.3710    0.0000 C   0  0
   -0.3170   -1.3710    0.0000 O   0  0
    1.2220   -1.7840    0.0000 O   0  0
    1.2220   -2.6080    0.0000 C   0  0
    1.9360   -3.0210    0.0000 C   0  0
    1.9360   -3.8460    0.0000 C   0  0
    2.6510   -4.2580    0.0000 C   0  0
    3.3660   -3.8460    0.0000 C   0  0
    3.3660   -3.0210    0.0000 C   0  0
    2.6510   -2.6080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01871

> <Synonyms>
[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

> <Origin>
Drug

> <PreferredName>
[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

> <Canonical_Smiles>
OCC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3

> <MMDid>
36482

> <Molecular_Formula>
C27H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.199823

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   -0.9400   -1.7590    0.0000 C   0  0
   -0.2260   -2.1710    0.0000 C   0  0
   -0.2260   -2.9960    0.0000 O   0  0
    0.4890   -1.7590    0.0000 N   0  0
    0.4890   -0.9340    0.0000 C   0  0
    1.2030   -0.5210    0.0000 C   0  0
    1.9180   -0.9340    0.0000 O   0  0
    1.2030    0.3040    0.0000 O   0  0
    0.4890    0.7160    0.0000 C   0  0
    0.4890    1.5410    0.0000 C   0  0
    1.2030    1.9540    0.0000 O   0  0
   -0.2260    0.3040    0.0000 C   0  0
   -0.9400    0.7160    0.0000 O   0  0
   -0.9400    1.5410    0.0000 S   0  0
   -1.7650    1.5410    0.0000 O   0  0
   -0.1150    1.5410    0.0000 O   0  0
   -0.9400    2.3660    0.0000 O   0  0
   -0.2260   -0.5210    0.0000 C   0  0
   -0.9400   -0.9340    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 18 19  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01872
DB04492

> <Synonyms>
Acetylgalactosamine-4-Sulfate
2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose

> <Origin>
Drug
Drug

> <PreferredName>
Acetylgalactosamine-4-Sulfate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)O)C1O

> <MMDid>
36483

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
    0.4130   -3.9250    0.0000 C   0  0
    0.3020   -3.1040    0.0000 C   0  0
    1.0960   -2.8800    0.0000 C   0  0
    1.7440   -2.3690    0.0000 C   0  0
    2.1480   -1.6490    0.0000 C   0  0
    2.2470   -0.8280    0.0000 C   0  0
    2.0210   -0.0340    0.0000 C   0  0
    1.5090    0.6140    0.0000 C   0  0
    0.7890    1.0170    0.0000 C   0  0
   -0.0290    1.1130    0.0000 O   0  0
   -0.8190    0.8900    0.0000 C   0  0
   -1.1990    1.6250    0.0000 O   0  0
   -1.4560    0.3830    0.0000 C   0  0
   -1.8700   -0.3300    0.0000 C   0  0
   -2.6340    0.0250    0.0000 O   0  0
   -1.9870   -1.1620    0.0000 C   0  0
   -2.7400   -1.5900    0.0000 C   0  0
   -2.7970   -0.8500    0.0000 C   0  0
   -1.7410   -1.9660    0.0000 C   0  0
   -2.4550   -2.4010    0.0000 O   0  0
   -1.2340   -2.6030    0.0000 C   0  0
   -1.7790   -3.2410    0.0000 C   0  0
   -0.5130   -3.0070    0.0000 C   0  0
   -0.7740   -3.8000    0.0000 O   0  0
    1.0430    1.8000    0.0000 C   0  0
    1.8510    1.9720    0.0000 C   0  0
    0.4920    2.4140    0.0000 C   0  0
    0.7460    3.1990    0.0000 C   0  0
    1.5310    3.4540    0.0000 C   0  0
    1.5310    4.2780    0.0000 S   0  0
    0.7460    4.5340    0.0000 C   0  0
    0.4920    5.3180    0.0000 C   0  0
    0.2620    3.8660    0.0000 N   0  0
    3.0640   -0.7640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 34  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01873

> <Synonyms>
Epothilone D

> <Origin>
Drug

> <PreferredName>
Epothilone D

> <Canonical_Smiles>
CC1CCC\C(=C/CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)\C(=C\c2csc(C)n2)\C)\C

> <MMDid>
36484

> <Molecular_Formula>
C27H41NO5S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.270545

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.7520   -0.9000    0.0000 O   0  0
    1.0380   -0.4880    0.0000 C   0  0
    1.0380    0.3380    0.0000 N   0  0
    0.3230    0.7500    0.0000 C   0  0
    0.3230    1.5750    0.0000 O   0  0
   -0.3910    0.3380    0.0000 C   0  0
   -1.1760    0.5920    0.0000 N   0  0
   -1.6610   -0.0750    0.0000 N   0  0
   -1.1760   -0.7420    0.0000 N   0  0
   -0.3910   -0.4880    0.0000 C   0  0
    0.3230   -0.9000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01875

> <Synonyms>
8-Azaxanthine

> <Origin>
Drug

> <PreferredName>
8-Azaxanthine

> <Canonical_Smiles>
O=C1NC(=O)c2nn[nH]c2N1

> <MMDid>
36485

> <Molecular_Formula>
C4H3N5O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.028675

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    3.5090   -2.6900    0.0000 N   0  0
    3.5090   -1.8650    0.0000 C   0  0
    4.2240   -1.4530    0.0000 N   0  0
    2.7950   -1.4530    0.0000 C   0  0
    2.7950   -0.6280    0.0000 C   0  0
    2.0800   -0.2150    0.0000 C   0  0
    1.3660   -0.6280    0.0000 C   0  0
    0.5810   -0.3730    0.0000 N   0  0
    0.0960   -1.0400    0.0000 C   0  0
    0.5810   -1.7080    0.0000 N   0  0
    1.3660   -1.4530    0.0000 C   0  0
    2.0800   -1.8650    0.0000 C   0  0
   -0.7290   -1.0400    0.0000 C   0  0
   -1.1410   -1.7550    0.0000 O   0  0
   -1.1410   -0.3260    0.0000 C   0  0
   -0.8060    0.4280    0.0000 N   0  0
   -1.4190    0.9800    0.0000 C   0  0
   -1.4190    1.8050    0.0000 C   0  0
   -2.1330    2.2170    0.0000 C   0  0
   -2.8480    1.8050    0.0000 C   0  0
   -2.8480    0.9800    0.0000 C   0  0
   -2.1330    0.5670    0.0000 C   0  0
   -1.9620   -0.2400    0.0000 N   0  0
   -2.1330    3.0420    0.0000 C   0  0
   -2.8480    3.4550    0.0000 N   0  0
   -1.4190    3.4550    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01876

> <Synonyms>
Bis(5-Amidino-2-Benzimidazolyl)Methanone

> <Origin>
Drug

> <PreferredName>
Bis(5-Amidino-2-Benzimidazolyl)Methanone

> <Canonical_Smiles>
NC(=N)c1ccc2[nH]c(nc2c1)C(=O)c3nc4ccc(cc4[nH]3)C(=N)N

> <MMDid>
36486

> <Molecular_Formula>
C17H14N8O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.129057

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   -0.0320   -4.1600    0.0000 C   0  0
    0.2230   -3.3750    0.0000 O   0  0
   -0.3300   -2.7620    0.0000 N   0  0
   -0.0740   -1.9780    0.0000 C   0  0
    0.7100   -1.7230    0.0000 C   0  0
    0.7100   -0.8980    0.0000 C   0  0
   -0.0740   -0.6430    0.0000 N   0  0
   -0.5600   -1.3100    0.0000 C   0  0
   -0.3300    0.1420    0.0000 S   0  0
   -1.1140   -0.1130    0.0000 O   0  0
    0.4550    0.3970    0.0000 O   0  0
   -0.5840    0.9260    0.0000 C   0  0
   -0.0320    1.5400    0.0000 C   0  0
   -0.2870    2.3240    0.0000 C   0  0
   -1.0940    2.4960    0.0000 C   0  0
   -1.3490    3.2800    0.0000 O   0  0
   -0.7970    3.8930    0.0000 C   0  0
   -1.6460    1.8830    0.0000 C   0  0
   -1.3910    1.0980    0.0000 C   0  0
    1.3780   -0.4130    0.0000 C   0  0
    1.2910    0.4080    0.0000 O   0  0
    2.1310   -0.7480    0.0000 N   0  0
    2.7990   -0.2630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 18  2  0
 16 17  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01877

> <Synonyms>
N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

> <Origin>
Drug

> <PreferredName>
N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

> <Canonical_Smiles>
CONC1CC(N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO

> <MMDid>
36487

> <Molecular_Formula>
C13H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.099458

$$$$

  SciTegic01210910592D

 46 50  0  0  1  0            999 V2000
   -1.2740    0.8430    0.0000 C   0  0
   -0.5590    1.2550    0.0000 N   0  0
   -0.5590    2.0800    0.0000 C   0  0
   -1.2740    2.4930    0.0000 C   0  0
   -1.2740    3.3180    0.0000 C   0  0
   -0.5590    3.7300    0.0000 O   0  0
   -1.9880    3.7300    0.0000 O   0  0
    0.1550    2.4930    0.0000 C   0  0
    0.8700    2.0800    0.0000 O   0  0
    0.1550    3.3180    0.0000 O   0  0
    0.1550    0.8430    0.0000 C   0  0
    0.8700    1.2550    0.0000 O   0  0
    0.1550    0.0180    0.0000 C   0  0
   -0.5590   -0.3950    0.0000 C   0  0
   -0.5590   -1.2200    0.0000 C   0  0
   -1.2740   -1.6320    0.0000 O   0  0
   -1.9880   -1.2200    0.0000 S   0  0
   -2.4010   -1.9340    0.0000 O   0  0
   -1.5760   -0.5050    0.0000 O   0  0
   -2.7030   -0.8070    0.0000 C   0  0
   -2.7030    0.0180    0.0000 C   0  0
   -3.4170    0.4300    0.0000 C   0  0
   -4.1320    0.0180    0.0000 C   0  0
   -4.8460    0.4300    0.0000 C   0  0
   -5.5600    0.0180    0.0000 C   0  0
   -5.5600   -0.8070    0.0000 C   0  0
   -4.8460   -1.2200    0.0000 C   0  0
   -4.1320   -0.8070    0.0000 C   0  0
   -3.4170   -1.2200    0.0000 C   0  0
    0.1550   -1.6320    0.0000 C   0  0
    0.8700   -1.2200    0.0000 C   0  0
    0.8700   -0.3950    0.0000 C   0  0
    1.5840    0.0180    0.0000 N   0  0
    2.2990   -0.3950    0.0000 S   0  0
    2.7110    0.3200    0.0000 O   0  0
    1.8860   -1.1090    0.0000 O   0  0
    3.0130   -0.8070    0.0000 C   0  0
    3.0130   -1.6320    0.0000 C   0  0
    3.7280   -2.0450    0.0000 C   0  0
    4.4420   -1.6320    0.0000 C   0  0
    5.1570   -2.0450    0.0000 C   0  0
    5.8710   -1.6320    0.0000 C   0  0
    5.8710   -0.8070    0.0000 C   0  0
    5.1570   -0.3950    0.0000 C   0  0
    4.4420   -0.8070    0.0000 C   0  0
    3.7280   -0.3950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  9  1  0
  8 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 32  2  0
 14 15  2  0
 15 16  1  0
 15 30  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 20 29  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 37 46  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 45  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01879

> <Synonyms>
(S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid

> <Origin>
Drug

> <PreferredName>
(S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid

> <Canonical_Smiles>
CN(C(CC(=O)O)C(=O)O)C(=O)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)ccc1NS(=O)(=O)c4ccc5ccccc5c4

> <MMDid>
36488

> <Molecular_Formula>
C32H26N2O10S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.10289

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    0.5040    1.0320    0.0000 C   0  0
    0.9170    0.3180    0.0000 C   0  0
    1.7420    0.3180    0.0000 O   0  0
    0.5040   -0.3970    0.0000 C   0  0
   -0.3210   -0.3970    0.0000 C   0  0
   -0.3210   -1.2220    0.0000 C   0  0
   -0.3210    0.4280    0.0000 O   0  0
   -1.1460   -0.3970    0.0000 C   0  0
   -1.5580    0.3180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01881

> <Synonyms>
2-Methylpentane-1,2,4-Triol

> <Origin>
Drug

> <PreferredName>
2-Methylpentane-1,2,4-Triol

> <Canonical_Smiles>
CC(O)CC(C)(O)CO

> <MMDid>
36489

> <Molecular_Formula>
C6H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.094295

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -1.1910   -3.2180    0.0000 C   0  0
   -1.1910   -2.3920    0.0000 S   0  0
   -0.4760   -1.9800    0.0000 C   0  0
   -0.4760   -1.1550    0.0000 C   0  0
    0.2380   -0.7420    0.0000 C   0  0
    0.9530   -1.1550    0.0000 N   0  0
    0.2380    0.0820    0.0000 C   0  0
    1.0630    0.0820    0.0000 O   0  0
   -0.5870    0.0820    0.0000 O   0  0
    0.2380    0.9080    0.0000 C   0  0
    0.9530    1.3200    0.0000 C   0  0
    0.9530    2.1450    0.0000 C   0  0
    0.2380    2.5580    0.0000 C   0  0
   -0.4760    2.1450    0.0000 C   0  0
   -0.4760    1.3200    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01882

> <Synonyms>
(2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol

> <Origin>
Drug

> <PreferredName>
(2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol

> <Canonical_Smiles>
CSCCC(N)C(O)(O)c1ccccn1

> <MMDid>
36490

> <Molecular_Formula>
C10H16N2O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.093249

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
    1.6950   -5.3160    0.0000 C   0  0
    1.9500   -4.5310    0.0000 S   0  0
    1.3980   -3.9180    0.0000 C   0  0
    1.6520   -3.1330    0.0000 C   0  0
    1.1000   -2.5200    0.0000 C   0  0
    1.3560   -1.7360    0.0000 N   0  0
    0.8030   -1.1220    0.0000 C   0  0
   -0.0040   -1.2940    0.0000 O   0  0
    1.0580   -0.3380    0.0000 C   0  0
    1.8430   -0.0830    0.0000 C   0  0
    1.8430    0.7420    0.0000 C   0  0
    1.0580    0.9970    0.0000 C   0  0
    0.5730    0.3300    0.0000 N   0  0
   -0.2520    0.3300    0.0000 C   0  0
   -0.6640   -0.3850    0.0000 O   0  0
   -0.6640    1.0440    0.0000 C   0  0
   -1.4890    1.0440    0.0000 C   0  0
   -1.9020    1.7580    0.0000 C   0  0
   -1.4890    2.4730    0.0000 C   0  0
   -1.9020    3.1880    0.0000 C   0  0
   -2.7270    3.1880    0.0000 C   0  0
   -3.1390    3.9020    0.0000 O   0  0
   -3.1390    2.4730    0.0000 C   0  0
   -2.7270    1.7580    0.0000 C   0  0
   -0.2520    1.7580    0.0000 N   0  0
    0.5730    1.7580    0.0000 C   0  0
    0.5730    0.9340    0.0000 O   0  0
    0.9860    2.4730    0.0000 C   0  0
    1.8110    2.4730    0.0000 S   0  0
    0.2940   -2.6920    0.0000 C   0  0
   -0.2580   -2.0790    0.0000 N   0  0
    0.0390   -3.4760    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01883

> <Synonyms>
N-(Sulfanylacetyl)Tyrosylprolylmethioninamide

> <Origin>
Drug

> <PreferredName>
N-(Sulfanylacetyl)Tyrosylprolylmethioninamide

> <Canonical_Smiles>
CSCCC(NC(=O)C1CCCN1C(=O)C(Cc2ccc(O)cc2)NC(=O)CS)C(=O)N

> <MMDid>
36491

> <Molecular_Formula>
C21H30N4O5S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.165763

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -1.5550    1.0260    0.0000 C   0  0
   -1.4720    0.2050    0.0000 C   0  0
   -2.1420   -0.2770    0.0000 C   0  0
   -0.7200   -0.1330    0.0000 C   0  0
   -0.6370   -0.9540    0.0000 N   0  0
   -0.0500    0.3490    0.0000 C   0  0
   -0.1340    1.1700    0.0000 O   0  0
    0.7020    0.0110    0.0000 N   0  0
    0.8700   -0.7970    0.0000 C   0  0
    1.6900   -0.8860    0.0000 C   0  0
    2.0290   -0.1340    0.0000 C   0  0
    1.4180    0.4200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01884

> <Synonyms>
2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One

> <Origin>
Drug

> <PreferredName>
2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One

> <Canonical_Smiles>
CC(C)C(N)C(=O)N1CCCC1

> <MMDid>
36492

> <Molecular_Formula>
C9H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.141913

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
    1.7620   -4.6420    0.0000 O   0  0
    1.0090   -4.9770    0.0000 C   0  0
    0.3410   -4.4920    0.0000 C   0  0
    0.3410   -3.6670    0.0000 C   0  0
   -0.4430   -3.4120    0.0000 C   0  0
   -0.9280   -4.0800    0.0000 C   0  0
   -0.4430   -4.7470    0.0000 O   0  0
   -0.6980   -2.6280    0.0000 N   0  0
   -0.1460   -2.0150    0.0000 C   0  0
    0.6610   -2.1860    0.0000 O   0  0
   -0.4010   -1.2300    0.0000 C   0  0
   -1.2080   -1.0580    0.0000 O   0  0
   -1.7600   -1.6720    0.0000 C   0  0
   -2.5670   -1.5000    0.0000 C   0  0
   -2.8220   -0.7150    0.0000 C   0  0
   -3.6290   -0.5440    0.0000 C   0  0
   -4.1810   -1.1570    0.0000 C   0  0
   -3.9260   -1.9420    0.0000 C   0  0
   -3.1190   -2.1130    0.0000 C   0  0
    0.1510   -0.6170    0.0000 C   0  0
    0.9580   -0.7880    0.0000 O   0  0
   -0.1040    0.1680    0.0000 C   0  0
   -0.9110    0.3390    0.0000 O   0  0
    0.4480    0.7810    0.0000 C   0  0
    1.2550    0.6090    0.0000 O   0  0
    1.8070    1.2220    0.0000 C   0  0
    2.6140    1.0510    0.0000 C   0  0
    2.8690    0.2660    0.0000 C   0  0
    3.6760    0.0950    0.0000 C   0  0
    4.2280    0.7080    0.0000 C   0  0
    3.9730    1.4920    0.0000 C   0  0
    3.1660    1.6640    0.0000 C   0  0
    0.1930    1.5650    0.0000 C   0  0
   -0.6140    1.7370    0.0000 O   0  0
    0.7450    2.1780    0.0000 N   0  0
    0.4900    2.9630    0.0000 C   0  0
    0.9750    3.6310    0.0000 C   0  0
    1.8000    3.6310    0.0000 O   0  0
    0.4900    4.2980    0.0000 C   0  0
   -0.2940    4.0430    0.0000 C   0  0
   -1.0090    4.4560    0.0000 C   0  0
   -1.7230    4.0430    0.0000 C   0  0
   -1.7230    3.2180    0.0000 C   0  0
   -1.0090    2.8060    0.0000 C   0  0
   -0.2940    3.2180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 45  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 45  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01887

> <Synonyms>
Inhibitor BEA369

> <Origin>
Drug

> <PreferredName>
Inhibitor BEA369

> <Canonical_Smiles>
OCC1CC(CO1)NC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC4C(O)Cc5ccccc45

> <MMDid>
36493

> <Molecular_Formula>
C34H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
620.273383

$$$$

  SciTegic01210910592D

 33 36  0  0  0  0            999 V2000
    0.7110   -3.0590    0.0000 C   0  0
    1.2630   -2.4460    0.0000 C   0  0
    2.0700   -2.6180    0.0000 C   0  0
    1.0080   -1.6620    0.0000 C   0  0
    1.4930   -0.9940    0.0000 C   0  0
    1.0080   -0.3270    0.0000 N   0  0
    0.2230   -0.5820    0.0000 N   0  0
   -0.4910   -0.1690    0.0000 C   0  0
   -0.4910    0.6560    0.0000 N   0  0
    0.2230    1.0680    0.0000 C   0  0
    0.9380    0.6560    0.0000 C   0  0
    1.6520    1.0680    0.0000 C   0  0
    1.6520    1.8930    0.0000 C   0  0
    0.9380    2.3060    0.0000 C   0  0
    0.2230    1.8930    0.0000 C   0  0
    2.3660    2.3060    0.0000 S   0  0
    1.9540    3.0200    0.0000 O   0  0
    2.7790    1.5910    0.0000 O   0  0
    3.0810    2.7180    0.0000 N   0  0
    3.0810    3.5430    0.0000 C   0  0
    3.7960    2.3060    0.0000 C   0  0
   -1.2060   -0.5820    0.0000 C   0  0
   -1.2060   -1.4070    0.0000 C   0  0
   -1.9200   -1.8190    0.0000 N   0  0
   -2.6350   -1.4070    0.0000 C   0  0
   -2.6350   -0.5820    0.0000 C   0  0
   -3.3490   -0.1690    0.0000 C   0  0
   -4.0640   -0.5820    0.0000 C   0  0
   -4.7780   -0.1690    0.0000 N   0  0
   -4.0640   -1.4070    0.0000 C   0  0
   -3.3490   -1.8190    0.0000 C   0  0
   -0.4910   -1.8190    0.0000 N   0  0
    0.2230   -1.4070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 33  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 33  1  0
  8  9  1  0
  8 22  2  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 22 23  1  0
 23 24  1  0
 23 32  2  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01888

> <Synonyms>
4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide

> <Origin>
Drug

> <PreferredName>
4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide

> <Canonical_Smiles>
CC(C)c1cnn2c(Nc3ccc(cc3)S(=O)(=O)N(C)C)cc(NC4CCC(N)CC4)nc12

> <MMDid>
36494

> <Molecular_Formula>
C23H33N7O2S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.241644

$$$$

  SciTegic01210910592D

 60 63  0  0  1  0            999 V2000
   -1.0310   -0.0410    0.0000 C   0  0
   -0.4790    0.5720    0.0000 C   0  0
    0.3280    0.4000    0.0000 C   0  0
    0.5830   -0.3840    0.0000 C   0  0
    1.3900   -0.5560    0.0000 C   0  0
    1.9420    0.0570    0.0000 O   0  0
    1.6450   -1.3400    0.0000 N   0  0
    1.0930   -1.9540    0.0000 C   0  0
    0.2860   -1.7820    0.0000 C   0  0
   -0.2660   -2.3950    0.0000 C   0  0
   -1.0730   -2.2240    0.0000 N   0  0
   -1.6250   -2.8370    0.0000 C   0  0
   -1.3700   -3.6210    0.0000 O   0  0
   -2.4320   -2.6650    0.0000 C   0  0
   -2.6870   -1.8800    0.0000 O   0  0
   -2.9840   -3.2780    0.0000 C   0  0
   -2.7290   -4.0630    0.0000 O   0  0
   -3.7910   -3.1070    0.0000 C   0  0
   -4.0460   -2.3220    0.0000 O   0  0
   -4.3430   -3.7200    0.0000 C   0  0
   -4.0880   -4.5040    0.0000 O   0  0
   -5.1500   -3.5480    0.0000 C   0  0
   -5.7020   -4.1610    0.0000 O   0  0
    2.4520   -1.5120    0.0000 C   0  0
    3.0040   -0.8990    0.0000 C   0  0
    3.8110   -1.0700    0.0000 C   0  0
    4.3630   -0.4570    0.0000 N   0  0
    5.1700   -0.6290    0.0000 C   0  0
    5.4250   -1.4130    0.0000 O   0  0
    5.7220   -0.0160    0.0000 C   0  0
    5.4670    0.7690    0.0000 O   0  0
    6.5290   -0.1870    0.0000 C   0  0
    6.7840   -0.9720    0.0000 O   0  0
    7.0810    0.4260    0.0000 C   0  0
    6.8260    1.2100    0.0000 O   0  0
    7.8880    0.2540    0.0000 C   0  0
    8.1430   -0.5300    0.0000 O   0  0
    8.4400    0.8670    0.0000 C   0  0
    9.2470    0.6960    0.0000 O   0  0
   -0.7340    1.3560    0.0000 C   0  0
   -0.2490    2.0240    0.0000 C   0  0
   -0.7340    2.6910    0.0000 C   0  0
   -1.5180    2.4360    0.0000 C   0  0
   -2.2330    2.8490    0.0000 C   0  0
   -2.2330    3.6740    0.0000 C   0  0
   -2.9470    4.0860    0.0000 C   0  0
   -3.6620    3.6740    0.0000 C   0  0
   -4.3760    4.0860    0.0000 C   0  0
   -5.0910    3.6740    0.0000 C   0  0
   -5.8050    4.0860    0.0000 O   0  0
   -5.0910    2.8490    0.0000 C   0  0
   -4.3760    2.4360    0.0000 C   0  0
   -3.6620    2.8490    0.0000 C   0  0
   -3.6620    2.0240    0.0000 C   0  0
   -2.9470    2.4360    0.0000 C   0  0
   -2.9470    1.6110    0.0000 C   0  0
   -2.2330    1.1990    0.0000 C   0  0
   -2.2330    0.3740    0.0000 O   0  0
   -1.5180    1.6110    0.0000 C   0  0
   -1.5770    0.7880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 40  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 24  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 40 59  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 59  1  0
 44 45  1  0
 44 55  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 53  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01890

> <Synonyms>
Deoxy-Bigchap

> <Origin>
Drug

> <PreferredName>
Deoxy-Bigchap

> <Canonical_Smiles>
CC(CCC(=O)N(CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
36495

> <Molecular_Formula>
C42H75N3O15

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
861.519822

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
    1.3210    0.6380    0.0000 C   0  0
    1.3210   -0.1880    0.0000 C   0  0
    2.0350   -0.6000    0.0000 C   0  0
    0.6060   -0.6000    0.0000 C   0  0
   -0.1080   -0.1880    0.0000 N   0  0
   -0.1080    0.6380    0.0000 C   0  0
    0.6060    1.0500    0.0000 O   0  0
   -0.8230    1.0500    0.0000 C   0  0
   -1.5370    0.6380    0.0000 C   0  0
   -0.8230    1.8750    0.0000 N   0  0
   -1.5370    2.2880    0.0000 C   0  0
   -2.2520    1.8750    0.0000 O   0  0
   -1.5370    3.1120    0.0000 O   0  0
   -2.2520    3.5250    0.0000 C   0  0
   -2.2520    4.3500    0.0000 C   0  0
   -1.5370    4.7620    0.0000 C   0  0
   -1.5370    5.5880    0.0000 C   0  0
   -2.2520    6.0000    0.0000 C   0  0
   -2.9660    5.5880    0.0000 C   0  0
   -2.9660    4.7620    0.0000 C   0  0
    0.6060   -1.4250    0.0000 C   0  0
   -0.1080   -1.8380    0.0000 O   0  0
    1.3210   -1.8380    0.0000 N   0  0
    1.3210   -2.6620    0.0000 C   0  0
    0.6060   -3.0750    0.0000 C   0  0
    0.6060   -3.9000    0.0000 O   0  0
    2.0350   -3.0750    0.0000 C   0  0
    2.0350   -3.9000    0.0000 C   0  0
    1.3210   -4.3120    0.0000 C   0  0
    1.3210   -5.1380    0.0000 C   0  0
    2.0350   -5.5500    0.0000 C   0  0
    2.7500   -5.1380    0.0000 C   0  0
    2.7500   -4.3120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01891

> <Synonyms>
Tl-3-093

> <Origin>
Drug

> <PreferredName>
Tl-3-093

> <Canonical_Smiles>
CC(C)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(CO)Cc2ccccc2

> <MMDid>
36496

> <Molecular_Formula>
C25H33N3O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.242022

$$$$

  SciTegic01210910592D

 39 40  0  0  1  0            999 V2000
    1.8160    0.3360    0.0000 C   0  0
    1.4130   -0.4230    0.0000 C   0  0
    1.9060   -1.0560    0.0000 C   0  0
    0.4820   -0.5690    0.0000 C   0  0
   -0.1400   -1.3270    0.0000 O   0  0
   -0.1400    0.0620    0.0000 C   0  0
    0.4630    0.5910    0.0000 C   0  0
    0.4220    1.3240    0.0000 C   0  0
    1.1680    1.6470    0.0000 C   0  0
    1.9190    1.3370    0.0000 C   0  0
    2.6460    1.7080    0.0000 C   0  0
    2.6020    2.5280    0.0000 C   0  0
    3.3340    1.2610    0.0000 C   0  0
   -0.3480    1.6390    0.0000 C   0  0
    0.2630    2.2040    0.0000 O   0  0
   -1.1100    1.0230    0.0000 C   0  0
   -1.1070    1.9050    0.0000 C   0  0
   -0.5550    2.5560    0.0000 C   0  0
   -0.3020    3.3470    0.0000 C   0  0
   -1.0280    3.7520    0.0000 C   0  0
    0.4100    3.7710    0.0000 C   0  0
   -1.4730    0.0080    0.0000 C   0  0
   -1.0300   -0.7300    0.0000 C   0  0
   -1.4750   -1.4120    0.0000 C   0  0
   -2.2180   -1.0790    0.0000 C   0  0
   -2.8060   -1.6550    0.0000 C   0  0
   -2.5940   -2.4510    0.0000 C   0  0
   -3.5880   -1.3990    0.0000 C   0  0
   -0.1430   -0.7100    0.0000 C   0  0
    0.7940   -1.0530    0.0000 C   0  0
    0.4280   -1.5500    0.0000 C   0  0
    0.1710   -2.3500    0.0000 C   0  0
    0.7930   -2.8790    0.0000 C   0  0
    0.4040   -3.5980    0.0000 C   0  0
   -0.4120   -3.6860    0.0000 C   0  0
    0.9270   -4.2310    0.0000 C   0  0
   -1.0140    0.4790    0.0000 C   0  0
   -1.9970    0.4780    0.0000 O   0  0
    1.1170    0.2020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 29  1  0
  6 37  1  0
  7  8  2  0
  7 39  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 22  1  0
 16 37  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 37 38  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01892

> <Synonyms>
Hyperforin

> <Origin>
Drug

> <PreferredName>
Hyperforin

> <Canonical_Smiles>
CC(C)C(=O)C12C(=C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)O

> <MMDid>
36497

> <Molecular_Formula>
C35H52O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.38656

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    2.4230   -1.9240    0.0000 O   0  0
    1.7550   -1.4390    0.0000 C   0  0
    1.7550   -0.6140    0.0000 C   0  0
    2.4230   -0.1290    0.0000 O   0  0
    0.9710   -0.3590    0.0000 C   0  0
    0.4860   -1.0260    0.0000 O   0  0
    0.9710   -1.6940    0.0000 C   0  0
    0.7160   -2.4780    0.0000 C   0  0
   -0.0910   -2.6500    0.0000 O   0  0
   -0.3460   -3.4350    0.0000 P   0  0
    0.4390   -3.6900    0.0000 O   0  0
   -1.1310   -3.1800    0.0000 O   0  0
   -0.6010   -4.2190    0.0000 O   0  0
   -1.4080   -4.3910    0.0000 P   0  0
   -1.2360   -5.1980    0.0000 O   0  0
   -1.5800   -3.5840    0.0000 O   0  0
   -2.2150   -4.5620    0.0000 O   0  0
    0.7160    0.4260    0.0000 N   0  0
    1.2010    1.0930    0.0000 C   0  0
    0.7160    1.7610    0.0000 N   0  0
   -0.0690    1.5060    0.0000 C   0  0
   -0.7830    1.9180    0.0000 C   0  0
   -0.7830    2.7430    0.0000 N   0  0
   -0.0690    3.1560    0.0000 C   0  0
   -0.0690    3.9810    0.0000 C   0  0
    0.6460    4.3930    0.0000 C   0  0
    0.6460    5.2180    0.0000 C   0  0
   -0.0690    5.6310    0.0000 C   0  0
   -0.7830    5.2180    0.0000 C   0  0
   -0.7830    4.3930    0.0000 C   0  0
   -1.4980    1.5060    0.0000 N   0  0
   -1.4980    0.6810    0.0000 C   0  0
   -0.7830    0.2680    0.0000 N   0  0
   -0.0690    0.6810    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  1  0
 18 34  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 34  2  0
 22 23  1  0
 22 31  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01893

> <Synonyms>
N6-Benzyl Adenosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
N6-Benzyl Adenosine-5'-Diphosphate

> <Canonical_Smiles>
OC1C(COP(=O)(O)OP(=O)(O)O)OC(C1O)n2cnc3c(NCc4ccccc4)ncnc23

> <MMDid>
36498

> <Molecular_Formula>
C17H21N5O10P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.076369

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    3.6900   -2.1250    0.0000 N   0  0
    2.9360   -2.4600    0.0000 C   0  0
    2.8500   -3.2810    0.0000 C   0  0
    3.5180   -3.7660    0.0000 C   0  0
    4.2710   -3.4300    0.0000 O   0  0
    3.4320   -4.5860    0.0000 O   0  0
    2.2690   -1.9750    0.0000 C   0  0
    1.5150   -2.3110    0.0000 O   0  0
    2.3550   -1.1550    0.0000 O   0  0
    1.6880   -0.6700    0.0000 P   0  0
    2.1730   -0.0020    0.0000 O   0  0
    1.2030   -1.3370    0.0000 O   0  0
    1.0200   -0.1850    0.0000 O   0  0
    0.2670   -0.5200    0.0000 C   0  0
   -0.4010   -0.0360    0.0000 C   0  0
   -0.4010    0.7900    0.0000 O   0  0
   -1.1850    1.0440    0.0000 C   0  0
   -1.6700    0.3770    0.0000 C   0  0
   -2.4950    0.3770    0.0000 O   0  0
   -1.1850   -0.2900    0.0000 C   0  0
   -1.4400   -1.0750    0.0000 O   0  0
   -1.4400    1.8290    0.0000 N   0  0
   -0.9550    2.4960    0.0000 C   0  0
   -1.4400    3.1640    0.0000 N   0  0
   -2.2250    2.9090    0.0000 C   0  0
   -2.9390    3.3220    0.0000 C   0  0
   -2.9390    4.1460    0.0000 N   0  0
   -3.6540    2.9090    0.0000 N   0  0
   -3.6540    2.0840    0.0000 C   0  0
   -2.9390    1.6720    0.0000 N   0  0
   -2.2250    2.0840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  1  0
 22 31  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 31  2  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01895

> <Synonyms>
Aspartyl-Adenosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
Aspartyl-Adenosine-5'-Monophosphate

> <Canonical_Smiles>
NC(CC(=O)O)C(=O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
36499

> <Molecular_Formula>
C14H19N6O10P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.090031

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.5000   -1.7740    0.0000 N   0  0
    0.5000   -0.9490    0.0000 C   0  0
    1.2150   -0.5360    0.0000 C   0  0
    1.2150    0.2890    0.0000 C   0  0
    0.5000    0.7010    0.0000 C   0  0
   -0.2140    0.2890    0.0000 C   0  0
   -0.2140   -0.5360    0.0000 C   0  0
   -0.9290    0.7010    0.0000 B   0  0
   -1.6430    0.2890    0.0000 O   0  0
   -0.9290    1.5260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01896

> <Synonyms>
M-Aminophenylboronic Acid

> <Origin>
Drug

> <PreferredName>
M-Aminophenylboronic Acid

> <Canonical_Smiles>
Nc1cccc(c1)B(O)O

> <MMDid>
36500

> <Molecular_Formula>
C6H8BNO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.068441

$$$$

  SciTegic01210910592D

 34 39  0  0  0  0            999 V2000
   -1.7470   -3.2140    0.0000 O   0  0
   -0.9400   -3.0420    0.0000 C   0  0
   -0.3880   -3.6550    0.0000 N   0  0
    0.4190   -3.4840    0.0000 N   0  0
    0.6740   -2.6990    0.0000 C   0  0
    1.4810   -2.5270    0.0000 O   0  0
    0.1220   -2.0860    0.0000 C   0  0
    0.3770   -1.3010    0.0000 C   0  0
   -0.1750   -0.6880    0.0000 C   0  0
   -0.9820   -0.8600    0.0000 C   0  0
   -1.2370   -1.6440    0.0000 C   0  0
   -0.6850   -2.2570    0.0000 C   0  0
    0.0800    0.0960    0.0000 N   0  3
    0.8640    0.3520    0.0000 N   0  0
    0.8640    1.1760    0.0000 C   0  0
    1.5320    1.6610    0.0000 C   0  0
    2.2860    1.3260    0.0000 C   0  0
    2.9530    1.8110    0.0000 C   0  0
    3.7070    1.4750    0.0000 C   0  0
    4.3740    1.9600    0.0000 C   0  0
    4.2880    2.7810    0.0000 C   0  0
    3.5340    3.1160    0.0000 C   0  0
    2.8670    2.6310    0.0000 C   0  0
    0.0800    1.4310    0.0000 N   0  0
   -0.4050    0.7640    0.0000 N   0  0
   -1.2300    0.7640    0.0000 C   0  0
   -1.7150    1.4310    0.0000 S   0  0
   -2.5000    1.1760    0.0000 C   0  0
   -3.2140    1.5890    0.0000 C   0  0
   -3.9280    1.1760    0.0000 C   0  0
   -3.9280    0.3520    0.0000 C   0  0
   -3.2140   -0.0610    0.0000 C   0  0
   -2.5000    0.3520    0.0000 C   0  0
   -1.7150    0.0960    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 25  1  0
 14 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 34  2  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
M  CHG  1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01897

> <Synonyms>
2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride

> <Origin>
Drug

> <PreferredName>
2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride

> <Canonical_Smiles>
O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5nc6ccccc6s5

> <MMDid>
36501

> <Molecular_Formula>
C24H16N7O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
466.109168

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    0.0650    0.8620    0.0000 C   0  0
    0.0650    0.0380    0.0000 C   0  0
    0.7790   -0.3750    0.0000 C   0  0
    1.4940    0.0380    0.0000 C   0  0
    1.4940    0.8620    0.0000 O   0  0
    2.2080   -0.3750    0.0000 O   0  0
   -0.6500   -0.3750    0.0000 C   0  0
   -0.6500   -1.2000    0.0000 N   0  0
   -1.3640    0.0380    0.0000 C   0  0
   -1.3640    0.8620    0.0000 O   0  0
   -2.0780   -0.3750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01898
DB03810

> <Synonyms>
2s,3r-2-Amino-3-Methylpentanedioic Acid
(3r)-3-Methyl-L-Glutamic Acid

> <Origin>
Drug
Drug

> <PreferredName>
2s,3r-2-Amino-3-Methylpentanedioic Acid

> <Canonical_Smiles>
CC(CC(=O)O)C(N)C(=O)O

> <MMDid>
36502

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -1.0540   -1.2620    0.0000 N   0  0
   -1.1370   -0.4410    0.0000 C   0  0
   -0.4670    0.0420    0.0000 C   0  0
    0.2850   -0.2970    0.0000 C   0  0
    0.4540   -1.1040    0.0000 C   0  0
    1.2740   -1.1940    0.0000 N   0  3
    1.6120   -0.4410    0.0000 C   0  0
    1.0010    0.1130    0.0000 N   0  0
    1.0900    0.9330    0.0000 P   0  0
    0.2700    1.0220    0.0000 O   0  0
    1.9110    0.8440    0.0000 O   0  0
    1.1800    1.7530    0.0000 O   0  0
   -1.8890   -0.1020    0.0000 C   0  0
   -1.9720    0.7180    0.0000 O   0  0
   -2.5580   -0.5850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 15  2  0
M  CHG  1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01899

> <Synonyms>
Nd1-Phosphonohistidine

> <Origin>
Drug

> <PreferredName>
Nd1-Phosphonohistidine

> <Canonical_Smiles>
NC(Cc1c[nH+]cn1P(=O)(O)O)C(=O)O

> <MMDid>
36503

> <Molecular_Formula>
C6H11N3O5P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
236.044183

$$$$

  SciTegic01210910592D

 55 56  0  0  1  0            999 V2000
    3.0110    1.8060    0.0000 O   0  0
    2.7910    0.9820    0.0000 S   0  0
    3.0540    0.1870    0.0000 O   0  0
    3.6350    1.0640    0.0000 O   0  0
    1.9900    0.6680    0.0000 O   0  0
    1.9830   -0.1040    0.0000 C   0  0
    1.3800   -0.5080    0.0000 C   0  0
    0.6920   -0.0710    0.0000 O   0  0
   -0.0230   -0.4070    0.0000 C   0  0
   -0.7370   -0.0450    0.0000 O   0  0
   -1.0830    0.7120    0.0000 C   0  0
   -1.7240    0.1580    0.0000 C   0  0
   -1.5440   -0.6700    0.0000 O   0  0
   -2.1610   -1.2580    0.0000 S   0  0
   -1.5000   -1.6710    0.0000 O   0  0
   -2.7490   -0.7000    0.0000 O   0  0
   -2.5440   -2.0090    0.0000 O   0  0
   -0.2710    0.9070    0.0000 O   0  0
   -0.2090    1.7170    0.0000 C   0  0
    0.4390    2.1700    0.0000 C   0  0
    1.1690    1.9120    0.0000 O   0  0
    1.7690    2.4960    0.0000 S   0  0
    1.2690    3.1550    0.0000 O   0  0
    1.9280    1.6940    0.0000 O   0  0
    2.4860    2.9270    0.0000 O   0  0
   -0.9590    2.0400    0.0000 C   0  0
   -1.1700    2.8080    0.0000 O   0  0
   -0.7260    3.4960    0.0000 S   0  0
   -1.3830    4.0150    0.0000 O   0  0
   -0.0700    2.9940    0.0000 O   0  0
   -0.1380    4.0940    0.0000 O   0  0
   -1.5000    1.4160    0.0000 C   0  0
   -2.3220    1.3030    0.0000 O   0  0
   -2.8090    1.9960    0.0000 S   0  0
   -3.5360    1.5770    0.0000 O   0  0
   -2.1470    2.5000    0.0000 O   0  0
   -3.1930    2.7500    0.0000 O   0  0
   -0.0720   -1.2130    0.0000 C   0  0
   -0.7990   -1.3470    0.0000 O   0  0
   -0.8860   -2.1860    0.0000 S   0  0
   -1.1070   -2.9680    0.0000 O   0  0
   -1.6780   -2.4930    0.0000 O   0  0
   -0.1170   -2.0180    0.0000 O   0  0
    0.5980   -1.7380    0.0000 C   0  0
    0.4770   -2.7030    0.0000 O   0  0
   -0.0700   -3.5160    0.0000 S   0  0
    0.3270   -4.2160    0.0000 O   0  0
   -0.2650   -2.7870    0.0000 O   0  0
   -0.8710   -3.8530    0.0000 O   0  0
    1.3340   -1.3180    0.0000 C   0  0
    1.9290   -1.9010    0.0000 O   0  0
    2.0610   -2.7300    0.0000 S   0  0
    2.8790   -2.7200    0.0000 O   0  0
    1.2590   -2.8360    0.0000 O   0  0
    1.9030   -3.5560    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 50  1  0
  8  9  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 11 12  1  0
 11 18  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 18 19  1  0
 19 20  1  0
 19 26  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  2  0
 38 39  1  0
 38 44  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 40 43  2  0
 44 45  1  0
 44 50  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 46 49  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01901

> <Synonyms>
Sucrose Octasulfate

> <Origin>
Drug

> <PreferredName>
Sucrose Octasulfate

> <Canonical_Smiles>
OS(=O)(=O)OCC1OC(OC2(COS(=O)(=O)O)OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O

> <MMDid>
36504

> <Molecular_Formula>
C12H22O35S8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
981.770743

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.5970   -2.1920    0.0000 O   0  0
   -0.3420   -1.4070    0.0000 C   0  0
    0.4420   -1.1520    0.0000 C   0  0
    0.4420   -0.3270    0.0000 C   0  0
   -0.3420   -0.0720    0.0000 O   0  0
   -0.8270   -0.7400    0.0000 C   0  0
   -1.6520   -0.7400    0.0000 C   0  0
   -2.0650   -0.0250    0.0000 O   0  0
   -2.8900   -0.0250    0.0000 P   0  0
   -2.8900   -0.8500    0.0000 O   0  0
   -2.8900    0.8000    0.0000 O   0  0
   -3.7150   -0.0250    0.0000 O   0  0
    1.1100    0.1580    0.0000 N   0  0
    1.8630   -0.1780    0.0000 C   0  0
    2.5310    0.3070    0.0000 C   0  0
    3.2840   -0.0280    0.0000 Br  0  0
    2.4440    1.1280    0.0000 C   0  0
    3.1120    1.6130    0.0000 O   0  0
    1.6910    1.4630    0.0000 N   0  0
    1.0230    0.9780    0.0000 C   0  0
    0.2700    1.3140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 20  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01903

> <Synonyms>
5-Bromo-2'-Deoxyuridine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
5-Bromo-2'-Deoxyuridine-5'-Monophosphate

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)O)N2C=C(Br)C(=O)NC2=O

> <MMDid>
36505

> <Molecular_Formula>
C9H12BrN2O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.9514676

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    3.6490   -1.2230    0.0000 C   0  0
    2.8240   -1.2230    0.0000 O   0  0
    2.4110   -0.5090    0.0000 C   0  0
    2.8240    0.2060    0.0000 C   0  0
    2.4110    0.9200    0.0000 C   0  0
    1.5860    0.9200    0.0000 C   0  0
    1.1740    1.6340    0.0000 O   0  0
    1.1740    0.2060    0.0000 C   0  0
    1.5860   -0.5090    0.0000 C   0  0
    0.3490    0.2060    0.0000 C   0  0
   -0.1360    0.8730    0.0000 N   0  0
   -0.9210    0.6180    0.0000 C   0  0
   -1.6350    1.0300    0.0000 C   0  0
   -2.3500    0.6180    0.0000 C   0  0
   -2.3500   -0.2070    0.0000 C   0  0
   -1.6350   -0.6200    0.0000 C   0  0
   -0.9210   -0.2070    0.0000 C   0  0
   -0.1360   -0.4620    0.0000 N   0  0
   -3.0640   -0.6200    0.0000 C   0  0
   -3.0640   -1.4440    0.0000 N   0  0
   -3.7780   -0.2070    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
M  CHG  1  21   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01905

> <Synonyms>
2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

> <Origin>
Drug

> <PreferredName>
2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

> <Canonical_Smiles>
COc1ccc(O)c(c1)c2nc3ccc(cc3[nH]2)C(=[NH2+])N

> <MMDid>
36506

> <Molecular_Formula>
C15H15N4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
283.12005

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    3.3860   -0.6160    0.0000 N   0  0
    2.6720   -0.2040    0.0000 C   0  0
    2.6720    0.6210    0.0000 N   0  0
    1.9570    1.0340    0.0000 C   0  0
    1.9570    1.8590    0.0000 O   0  0
    1.2430    0.6210    0.0000 C   0  0
    0.4580    0.8760    0.0000 N   0  0
   -0.0270    0.2090    0.0000 N   0  0
    0.4580   -0.4590    0.0000 N   0  0
    1.2430   -0.2040    0.0000 C   0  0
    1.9570   -0.6160    0.0000 N   0  0
   -0.8520    0.2090    0.0000 C   0  0
   -1.2640    0.9230    0.0000 C   0  0
   -2.0890    0.9230    0.0000 C   0  0
   -2.5020    0.2090    0.0000 C   0  0
   -2.0890   -0.5060    0.0000 C   0  0
   -1.2640   -0.5060    0.0000 C   0  0
   -2.5020   -1.2200    0.0000 C   0  0
   -2.0890   -1.9350    0.0000 O   0  0
   -3.3270   -1.2200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01906

> <Synonyms>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-Benzoic Acid

> <Canonical_Smiles>
Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)O

> <MMDid>
36507

> <Molecular_Formula>
C11H8N6O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.065789

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 N   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 O   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 C   0  0
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 N   0  3
    4.7600   -0.2020    0.0000 C   0  0
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 O   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  0
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  0
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01907
DB03363

> <Synonyms>
Nicotinamide-Adenine-Dinucleotide
3-Acetylpyridine Adenine Dinucleotide

> <Origin>
Drug
Drug

> <PreferredName>
Nicotinamide-Adenine-Dinucleotide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
36508

> <Molecular_Formula>
C21H27N7O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.109127

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
   -0.5260    3.0680    0.0000 C   0  0
   -0.1140    2.3530    0.0000 C   0  0
    0.6010    2.7660    0.0000 O   0  0
   -0.1140    1.5280    0.0000 N   0  0
   -0.8280    1.1160    0.0000 C   0  0
   -1.5430    1.5280    0.0000 C   0  0
   -1.5430    2.3530    0.0000 C   0  0
   -0.8280    2.7660    0.0000 C   0  0
   -0.8280    3.5910    0.0000 C   0  0
   -1.5430    4.0030    0.0000 C   0  0
   -1.5430    4.8280    0.0000 O   0  0
   -0.8280    5.2410    0.0000 C   0  0
   -0.8280    6.0660    0.0000 C   0  0
   -1.5430    6.4780    0.0000 O   0  0
   -0.1140    6.4780    0.0000 O   0  0
   -2.2570    3.5910    0.0000 C   0  0
   -2.2570    2.7660    0.0000 C   0  0
   -2.9720    4.0030    0.0000 P   0  0
   -3.3840    3.2890    0.0000 O   0  0
   -2.5590    4.7180    0.0000 O   0  0
   -3.6860    4.4160    0.0000 O   0  0
   -0.8280    0.2910    0.0000 C   0  0
   -1.5430   -0.1220    0.0000 O   0  0
   -0.1140   -0.1220    0.0000 N   0  0
   -0.1140   -0.9470    0.0000 C   0  0
   -0.8570   -1.3050    0.0000 C   0  0
   -1.0410   -2.1090    0.0000 C   0  0
   -0.5260   -2.7540    0.0000 C   0  0
    0.2990   -2.7540    0.0000 C   0  0
    0.8130   -2.1090    0.0000 N   0  0
    1.6180   -2.2930    0.0000 C   0  0
    1.8610   -3.0810    0.0000 C   0  0
    1.3000   -3.6860    0.0000 C   0  0
    1.5430   -4.4740    0.0000 C   0  0
    2.3470   -4.6580    0.0000 C   0  0
    2.9080   -4.0530    0.0000 C   0  0
    2.6650   -3.2650    0.0000 C   0  0
    2.5900   -5.4460    0.0000 C   0  0
    2.0290   -6.0510    0.0000 C   0  0
    2.2720   -6.8390    0.0000 C   0  0
    3.0760   -7.0230    0.0000 C   0  0
    3.6380   -6.4180    0.0000 C   0  0
    3.3940   -5.6300    0.0000 C   0  0
    0.6300   -1.3050    0.0000 C   0  0
    1.2750   -0.7900    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  7  8  1  0
  7 17  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 44  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 44  1  0
 31 32  1  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 44 45  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01908

> <Synonyms>
RU85493

> <Origin>
Drug

> <PreferredName>
RU85493

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(OCC(=O)O)c(c1)P(=O)(O)O)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
36509

> <Molecular_Formula>
C32H36N3O9P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
637.218919

$$$$

  SciTegic01210910592D

 43 47  0  0  0  0            999 V2000
   -0.8560   -4.0120    0.0000 C   0  0
   -0.8210   -3.1680    0.0000 C   0  0
   -0.4210   -2.4040    0.0000 C   0  0
    0.4770   -2.5720    0.0000 C   0  0
    0.8420   -3.3440    0.0000 C   0  0
    0.9580   -1.8180    0.0000 C   0  0
    1.2160   -0.9940    0.0000 C   0  0
    1.6490   -0.2300    0.0000 C   0  0
    2.3490   -0.7400    0.0000 N   0  0
    2.8900   -1.3860    0.0000 C   0  0
    2.1820    0.0780    0.0000 C   0  0
    1.3260    0.5700    0.0000 C   0  0
    1.2410    0.9370    0.0000 C   0  0
    0.4160    0.9370    0.0000 N   0  0
   -0.0430    0.1340    0.0000 C   0  0
   -0.8680    0.1340    0.0000 C   0  0
   -1.2810    0.8480    0.0000 C   0  0
   -0.4990   -0.4900    0.0000 N   0  0
   -1.3240   -0.4900    0.0000 C   0  0
   -1.7360    0.2240    0.0000 C   0  0
   -1.3240    0.9390    0.0000 C   0  0
    0.1240   -1.8250    0.0000 N   0  0
   -1.7360   -1.2040    0.0000 C   0  0
   -2.1060    0.8480    0.0000 C   0  0
   -2.0900   -1.4910    0.0000 C   0  0
   -2.7700   -2.0560    0.0000 C   0  0
   -2.7930   -2.9380    0.0000 C   0  0
   -2.5400   -3.7460    0.0000 O   0  0
   -3.5510   -3.3060    0.0000 O   0  0
   -3.3050   -0.3500    0.0000 C   0  0
    0.4160    2.3660    0.0000 C   0  0
   -0.3630    1.5890    0.0000 C   0  0
   -1.1270    1.9940    0.0000 C   0  0
   -0.2400    3.2680    0.0000 C   0  0
    0.4990    3.7820    0.0000 C   0  0
    0.3170    4.6440    0.0000 C   0  0
   -0.4100    5.0680    0.0000 O   0  0
    1.0280    5.0940    0.0000 O   0  0
    2.9410    0.4390    0.0000 C   0  0
    3.7770    0.5320    0.0000 C   0  0
    2.1230    0.6760    0.0000 C   0  0
    2.3150    1.5590    0.0000 C   0  0
    3.1170    1.9020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 21  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  8 41  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 39  2  0
 12 13  2  0
 13 14  1  0
 13 32  1  0
 14 15  2  0
 15 16  1  0
 15 31  1  0
 16 17  2  0
 17 18  1  0
 17 24  1  0
 18 19  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 21 22  2  0
 23 24  2  0
 23 30  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  2  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01911

> <Synonyms>
N-Methylmesoporphyrin

> <Origin>
Drug

> <PreferredName>
N-Methylmesoporphyrin

> <Canonical_Smiles>
CCc1c(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)n3C

> <MMDid>
36510

> <Molecular_Formula>
C35H40N4O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.304956

$$$$

  SciTegic01210910592D

 19 23  0  0  0  0            999 V2000
    2.4520    0.6440    0.0000 C   0  0
    2.0020    1.3340    0.0000 C   0  0
    1.1790    1.2900    0.0000 C   0  5
    0.8060    0.5570    0.0000 N   0  3
    0.0030    0.3440    0.0000 Pt  0  0
   -0.7990    0.5450    0.0000 N   0  3
   -1.1770    1.2660    0.0000 C   0  5
   -2.0000    1.3010    0.0000 C   0  0
   -2.4450    0.6040    0.0000 C   0  0
   -2.0640   -0.1250    0.0000 C   0  0
   -1.2470   -0.1610    0.0000 C   0  0
   -0.7210   -0.7960    0.0000 C   0  0
   -0.7270   -1.6260    0.0000 C   0  0
   -0.0200   -2.0540    0.0000 C   0  0
    0.7050   -1.6420    0.0000 C   0  0
    0.7140   -0.7960    0.0000 C   0  0
    1.2550   -0.1430    0.0000 C   0  0
    2.0800   -0.0920    0.0000 C   0  0
    0.0030   -0.4510    0.0000 N   0  3
  1  2  1  0
  1 18  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 17  2  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
M  CHG  5   3  -1   4   1   6   1   7  -1  19   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01912

> <Synonyms>
2,2':6',2''-Terpyridine Platinum(Ii)

> <Origin>
Drug

> <PreferredName>
2,2':6',2''-Terpyridine Platinum(Ii)

> <Canonical_Smiles>
c1c[c-][n+]2c(c1)c3cccc4c5ccc[c-][n+]5[Pt]2[n+]34

> <MMDid>
36511

> <Molecular_Formula>
C15H9N3Pt

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
421.040126

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
    7.5390    1.2590    0.0000 C   0  0
    7.5600    0.4340    0.0000 C   0  0
    8.2840    0.0400    0.0000 C   0  0
    6.8560    0.0040    0.0000 C   0  0
    6.1310    0.3980    0.0000 C   0  0
    5.4270   -0.0320    0.0000 C   0  0
    4.7030    0.3630    0.0000 C   0  0
    3.9990   -0.0680    0.0000 C   0  0
    3.2740    0.3270    0.0000 C   0  0
    2.5700   -0.1040    0.0000 C   0  0
    1.8460    0.2910    0.0000 C   0  0
    1.1420   -0.1390    0.0000 C   0  0
    0.4170    0.2550    0.0000 C   0  0
   -0.2870   -0.1750    0.0000 C   0  0
   -1.0110    0.2190    0.0000 C   0  0
   -1.7150   -0.2110    0.0000 C   0  0
   -1.6950   -1.0360    0.0000 C   0  0
   -2.4400    0.1830    0.0000 C   0  0
   -3.1440   -0.2470    0.0000 C   0  0
   -3.8680    0.1470    0.0000 C   0  0
   -4.5720   -0.2830    0.0000 C   0  0
   -5.2970    0.1120    0.0000 C   0  0
   -6.0010   -0.3190    0.0000 C   0  0
   -6.7250    0.0760    0.0000 C   0  0
   -7.4290   -0.3550    0.0000 C   0  0
   -7.4080   -1.1790    0.0000 C   0  0
   -8.1540    0.0400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01913

> <Synonyms>
Lipid Fragment

> <Origin>
Drug

> <PreferredName>
Lipid Fragment

> <Canonical_Smiles>
CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C

> <MMDid>
36512

> <Molecular_Formula>
C27H56

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.4382

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.2960    1.0040    0.0000 N   0  0
   -0.2010    0.1840    0.0000 C   0  0
    0.5560   -0.1430    0.0000 C   0  0
    1.2180    0.3480    0.0000 S   0  0
    1.9760    0.0200    0.0000 O   0  0
   -0.8640   -0.3070    0.0000 C   0  0
   -0.7690   -1.1270    0.0000 O   0  0
   -1.6210    0.0200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01915
DB03398

> <Synonyms>
S-Hydroxycysteine
Cysteine Sulfenic Acid

> <Origin>
Drug
Drug

> <PreferredName>
S-Hydroxycysteine

> <Canonical_Smiles>
NC(CSO)C(=O)O

> <MMDid>
36513

> <Molecular_Formula>
C3H7NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.014665

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 Te  0  0
    0.1190    0.3440    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 O   0  5
   -1.3100    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01918

> <Synonyms>
[Methyltelluro]Acetate

> <Origin>
Drug

> <PreferredName>
[Methyltelluro]Acetate

> <Canonical_Smiles>
C[Te]CC(=O)[O-]

> <MMDid>
36514

> <Molecular_Formula>
C3H5O2Te

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
1

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
192.932426

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01919

> <Synonyms>
Pentanal

> <Origin>
Drug

> <PreferredName>
Pentanal

> <Canonical_Smiles>
CCCCC=O

> <MMDid>
36515

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.4760   -2.2790    0.0000 O   0  0
   -1.1910   -1.8660    0.0000 C   0  0
   -1.1910   -1.0410    0.0000 C   0  0
   -0.4760   -0.6290    0.0000 O   0  0
   -0.4760    0.1960    0.0000 C   0  0
    0.2380    0.6090    0.0000 O   0  0
    0.9530    0.1960    0.0000 C   0  0
    0.9530   -0.6290    0.0000 C   0  0
    1.6670   -1.0410    0.0000 C   0  0
    2.3820   -0.6290    0.0000 C   0  0
    2.3820    0.1960    0.0000 C   0  0
    1.6670    0.6090    0.0000 C   0  0
    1.6670    1.4340    0.0000 N   0  3
    0.9530    1.8460    0.0000 O   0  5
    2.3820    1.8460    0.0000 O   0  0
   -1.1910    0.6090    0.0000 C   0  0
   -1.1910    1.4340    0.0000 O   0  0
   -1.9050    0.1960    0.0000 C   0  0
   -2.6200    0.6090    0.0000 O   0  0
   -1.9050   -0.6290    0.0000 C   0  0
   -2.6200   -1.0410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01920

> <Synonyms>
1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose

> <Origin>
Drug

> <PreferredName>
1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose

> <Canonical_Smiles>
OCC1OC(Oc2ccccc2[N+](=O)[O-])C(O)C(O)C1O

> <MMDid>
36516

> <Molecular_Formula>
C12H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.079769

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.9090   -1.8750    0.0000 O   0  0
    0.1950   -1.4620    0.0000 N   0  0
    0.1950   -0.6380    0.0000 C   0  0
    0.9090   -0.2250    0.0000 N   0  0
    0.9090    0.6000    0.0000 C   0  0
    0.1950    1.0120    0.0000 C   0  0
    0.1950    1.8380    0.0000 O   0  0
   -0.5200    0.6000    0.0000 C   0  0
   -1.2340    1.0120    0.0000 O   0  0
   -0.5200   -0.2250    0.0000 C   0  0
   -1.2340   -0.6380    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01921

> <Synonyms>
Xylose-Derived Lactam Oxime

> <Origin>
Drug

> <PreferredName>
Xylose-Derived Lactam Oxime

> <Canonical_Smiles>
O\N=C\1/NCC(O)C(O)C1O

> <MMDid>
36517

> <Molecular_Formula>
C5H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.064058

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    2.9600   -2.9580    0.0000 O   0  0
    2.2460   -2.5460    0.0000 C   0  0
    2.2460   -1.7210    0.0000 C   0  0
    2.9600   -1.3080    0.0000 N   0  0
    2.9600   -0.4830    0.0000 C   0  0
    3.6740   -0.0710    0.0000 N   0  0
    4.3890   -0.4830    0.0000 O   0  0
    2.2460   -0.0710    0.0000 C   0  0
    2.2460    0.7540    0.0000 O   0  0
    1.5310   -0.4830    0.0000 C   0  0
    0.8160   -0.0710    0.0000 O   0  0
    1.5310   -1.3080    0.0000 C   0  0
    0.8160   -1.7210    0.0000 O   0  0
    0.1020   -1.3080    0.0000 C   0  0
    0.1020   -0.4830    0.0000 O   0  0
   -0.6120   -0.0710    0.0000 C   0  0
   -0.6120    0.7540    0.0000 C   0  0
    0.1020    1.1670    0.0000 O   0  0
   -1.3270   -0.4830    0.0000 C   0  0
   -2.0410   -0.0710    0.0000 O   0  0
   -2.0410    0.7540    0.0000 C   0  0
   -1.3270    1.1670    0.0000 O   0  0
   -1.3270    1.9920    0.0000 C   0  0
   -0.6120    2.4040    0.0000 C   0  0
    0.1020    1.9920    0.0000 O   0  0
   -2.0410    2.4040    0.0000 C   0  0
   -2.0410    3.2290    0.0000 O   0  0
   -2.7560    1.9920    0.0000 C   0  0
   -3.4700    2.4040    0.0000 O   0  0
   -2.7560    1.1670    0.0000 C   0  0
   -3.4700    0.7540    0.0000 O   0  0
   -1.3270   -1.3080    0.0000 C   0  0
   -2.0410   -1.7210    0.0000 O   0  0
   -0.6120   -1.7210    0.0000 C   0  0
   -0.6120   -2.5460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 34  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 32  1  0
 20 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01922

> <Synonyms>
Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam

> <Origin>
Drug

> <PreferredName>
Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam

> <Canonical_Smiles>
OCC1N\C(=N/O)\C(O)C(O)C1OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O

> <MMDid>
36518

> <Molecular_Formula>
C18H32N2O15

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.180273

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -1.8940   -0.8940    0.0000 C   0  0
   -1.8260   -0.0720    0.0000 C   0  0
   -2.5040    0.3980    0.0000 O   0  0
   -1.0800    0.2800    0.0000 C   0  0
   -1.0120    1.1020    0.0000 O   0  0
   -0.4020   -0.1900    0.0000 C   0  0
   -0.4700   -1.0120    0.0000 O   0  0
    0.3440    0.1630    0.0000 C   0  0
    1.0220   -0.3070    0.0000 O   0  0
    1.7680    0.0450    0.0000 P   0  0
    1.4160    0.7910    0.0000 O   0  0
    2.1210   -0.7010    0.0000 O   0  0
    2.5140    0.3980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01923

> <Synonyms>
L-Xylulose 5-Phosphate

> <Origin>
Drug

> <PreferredName>
L-Xylulose 5-Phosphate

> <Canonical_Smiles>
CC(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
36519

> <Molecular_Formula>
C5H13O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.039892

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.6430   -2.0210    0.0000 O   0  0
    0.6430   -1.1960    0.0000 N   0  0
   -0.0710   -0.7840    0.0000 C   0  0
   -0.7860   -1.1960    0.0000 O   0  0
   -0.0710    0.0410    0.0000 C   0  0
    0.6430    0.4540    0.0000 C   0  0
    0.6430    1.2790    0.0000 C   0  0
   -0.0710    1.6910    0.0000 C   0  0
   -0.7860    1.2790    0.0000 C   0  0
   -0.7860    0.4540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01924

> <Synonyms>
Benzhydroxamic Acid

> <Origin>
Drug

> <PreferredName>
Benzhydroxamic Acid

> <Canonical_Smiles>
ONC(=O)c1ccccc1

> <MMDid>
36520

> <Molecular_Formula>
C7H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.047679

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    1.0960   -1.9520    0.0000 O   0  0
    1.0960   -1.1280    0.0000 C   0  0
    1.8100   -0.7150    0.0000 C   0  0
    1.8100    0.1100    0.0000 C   0  0
    1.0960    0.5220    0.0000 C   0  0
    0.3810    0.1100    0.0000 C   0  0
    0.3810   -0.7150    0.0000 C   0  0
   -0.3330   -1.1280    0.0000 O   0  0
   -0.3330    0.5220    0.0000 C   0  0
   -0.3330    1.3480    0.0000 C   0  0
   -1.0480    1.7600    0.0000 C   0  0
   -1.7620    1.3480    0.0000 C   0  0
   -1.7620    0.5220    0.0000 C   0  0
   -1.0480    0.1100    0.0000 C   0  0
   -1.0480   -0.7150    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01925

> <Synonyms>
2'-Chloro-Biphenyl-2,3-Diol

> <Origin>
Drug

> <PreferredName>
2'-Chloro-Biphenyl-2,3-Diol

> <Canonical_Smiles>
Oc1cccc(c1O)c2ccccc2Cl

> <MMDid>
36521

> <Molecular_Formula>
C12H9ClO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.02910771

$$$$

  SciTegic01210910592D

 54 59  0  0  1  0            999 V2000
   -4.2510    0.1120    0.0000 C   0  0
   -3.3890    0.0760    0.0000 C   0  0
   -3.2040   -0.7990    0.0000 C   0  0
   -2.9320   -1.6670    0.0000 C   0  0
   -3.5980   -2.1670    0.0000 O   0  0
   -2.2900   -2.2710    0.0000 N   0  0
   -1.5360   -2.8030    0.0000 C   0  0
   -1.6200   -3.7050    0.0000 C   0  0
   -1.0690   -4.4240    0.0000 C   0  0
   -0.1820   -4.4080    0.0000 C   0  0
    0.3760   -3.7240    0.0000 C   0  0
    0.3060   -2.8440    0.0000 N   0  0
    1.0070   -2.2670    0.0000 O   0  0
    1.2830   -1.3880    0.0000 Fe  0  0
    0.5450   -0.8770    0.0000 O   0  0
   -0.2830   -0.5420    0.0000 C   0  0
   -0.7190    0.2460    0.0000 C   0  0
   -0.3550    1.0700    0.0000 C   0  0
   -0.0980    1.9360    0.0000 C   0  0
    0.7900    2.1020    0.0000 C   0  0
    1.5920    1.7120    0.0000 C   0  0
    1.5310    0.8770    0.0000 C   0  0
    1.9430    0.1340    0.0000 C   0  0
    1.1930   -0.2450    0.0000 C   0  0
    0.8510    0.5010    0.0000 C   0  0
    0.5780    1.2480    0.0000 O   0  0
    0.1110    0.2540    0.0000 O   0  0
   -0.4670   -1.3650    0.0000 N   0  0
   -1.2670   -1.0840    0.0000 C   0  0
   -1.7730   -0.4180    0.0000 C   0  0
   -1.8360    0.4260    0.0000 C   0  0
   -1.6630    1.2500    0.0000 C   0  0
   -1.6860    2.1320    0.0000 C   0  0
   -0.9590    2.7340    0.0000 N   0  0
   -0.0590    3.0920    0.0000 C   0  0
   -0.3480    3.8940    0.0000 O   0  0
    1.1580    2.9520    0.0000 C   0  0
    1.7890    3.4440    0.0000 C   0  0
    2.8060    2.8720    0.0000 O   0  0
    2.3590    2.1780    0.0000 C   0  0
    1.5350    2.2190    0.0000 N   0  0
    2.7360    1.4450    0.0000 C   0  0
    3.6640    1.1700    0.0000 C   0  0
    4.3970    0.7800    0.0000 C   0  0
    4.3310   -0.0620    0.0000 C   0  0
    3.5270   -0.3190    0.0000 C   0  0
    2.7360    0.0270    0.0000 C   0  0
    2.1250   -0.7990    0.0000 O   0  0
   -2.5750    1.7780    0.0000 C   0  0
   -3.2000    2.3530    0.0000 O   0  0
   -3.0620    0.9760    0.0000 O   0  0
    0.3840   -1.6000    0.0000 O   0  0
   -0.6220   -2.7080    0.0000 C   0  0
   -0.6070   -3.5060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 51  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 53  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 53  1  0
 13 14  1  0
 14 15  1  0
 14 48  1  0
 14 52  1  0
 15 16  1  0
 16 17  1  0
 16 28  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 52  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 49  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 41  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 47  2  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 49 50  2  0
 49 51  1  0
 53 54  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01926

> <Synonyms>
Carboxymycobactin S

> <Origin>
Drug

> <PreferredName>
Carboxymycobactin S

> <Canonical_Smiles>
CC1CC(O)NC2CCCCN(O[Fe]34OC(\C=C\CCCCCCC(=O)O)N(CCCCC(NC(=O)C5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O

> <MMDid>
36522

> <Molecular_Formula>
C36H51FeN5O12

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.2930398

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    1.4290   -0.8250    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 O   0  0
    0.0000    1.6500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01927

> <Synonyms>
Duroquinone

> <Origin>
Drug

> <PreferredName>
Duroquinone

> <Canonical_Smiles>
CC1=C(C)C(=O)C(=C(C)C1=O)C

> <MMDid>
36523

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
   -0.8440    1.3330    0.0000 C   0  0
   -0.0070    1.2740    0.0000 C   0  0
    0.3020    0.4150    0.0000 C   0  0
    0.4820   -0.5600    0.0000 C   0  0
    1.2120   -0.8160    0.0000 C   0  0
    1.8120   -0.2870    0.0000 C   0  0
    2.4540   -0.8300    0.0000 C   0  0
    1.6280    0.5230    0.0000 C   0  0
    0.7080    0.7460    0.0000 C   0  0
    1.4190    1.2780    0.0000 N   0  0
   -0.4460    0.4030    0.0000 C   0  0
   -0.4460   -0.4510    0.0000 C   0  0
   -0.0290   -1.0580    0.0000 C   0  0
   -1.0540   -0.9450    0.0000 N   0  0
   -1.7920   -0.6160    0.0000 C   0  0
   -2.2360   -1.3100    0.0000 O   0  0
   -1.9150    0.2300    0.0000 C   0  0
   -1.2490    0.6720    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 18  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01928

> <Synonyms>
Huperaine A

> <Origin>
Drug

> <PreferredName>
Huperaine A

> <Canonical_Smiles>
C\C=C\1/C2CC(C)CC1(N)C3=C(C2)NC(=O)C=C3

> <MMDid>
36524

> <Molecular_Formula>
C15H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.157563

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    2.2330   -1.2890    0.0000 N   0  0
    1.5180   -0.8770    0.0000 C   0  0
    1.5180   -0.0520    0.0000 N   0  0
    0.8040    0.3610    0.0000 C   0  0
    0.8040    1.1860    0.0000 N   0  0
    0.0890   -0.0520    0.0000 C   0  0
    0.0890   -0.8770    0.0000 C   0  0
   -0.6250   -1.2890    0.0000 C   0  0
   -1.3400   -0.8770    0.0000 C   0  0
   -1.3400   -0.0520    0.0000 C   0  0
   -2.0540    0.3610    0.0000 N   0  0
   -0.6250    0.3610    0.0000 C   0  0
   -0.6250    1.1860    0.0000 Cl  0  2
    0.0890    1.5980    0.0000 O   0  5
   -1.3400    1.5980    0.0000 O   0  5
    0.8040   -1.2890    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 16  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  CHG  3  13   2  14  -1  15  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01929

> <Synonyms>
5-Chloryl-2,4,6-Quinazolinetriamine

> <Origin>
Drug

> <PreferredName>
5-Chloryl-2,4,6-Quinazolinetriamine

> <Canonical_Smiles>
Nc1nc(N)c2c([Cl+2]([O-])[O-])c(N)ccc2n1

> <MMDid>
36525

> <Molecular_Formula>
C8H8ClN5O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.03665271

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   -1.2050    0.5710    0.0000 C   0  0
   -0.3940    0.4180    0.0000 C   0  0
   -0.2420    1.2290    0.0000 C   0  0
   -0.5470   -0.3920    0.0000 C   0  0
   -1.3250   -0.6660    0.0000 O   0  0
    0.4170    0.2660    0.0000 C   0  0
    0.9540    0.8910    0.0000 O   0  0
    0.6900   -0.5130    0.0000 C   0  0
    0.1520   -1.1390    0.0000 O   0  5
    1.5000   -0.6660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01930

> <Synonyms>
2,4-Dihydroxy-3,3-Dimethyl-Butyrate

> <Origin>
Drug

> <PreferredName>
2,4-Dihydroxy-3,3-Dimethyl-Butyrate

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)[O-]

> <MMDid>
36526

> <Molecular_Formula>
C6H11O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
147.065186

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    1.8310   -1.6240    0.0000 O   0  0
    1.8310   -0.7990    0.0000 C   0  0
    2.5450   -0.3870    0.0000 O   0  0
    1.1160   -0.3870    0.0000 C   0  0
    1.1160    0.4380    0.0000 C   0  0
    0.4020    0.8510    0.0000 C   0  0
    0.4020    1.6760    0.0000 O   0  0
   -0.3130    0.4380    0.0000 C   0  0
   -1.0270    0.8510    0.0000 C   0  0
   -1.0270    1.6760    0.0000 Cl  0  0
   -1.7420    0.4380    0.0000 C   0  0
   -1.7420   -0.3870    0.0000 C   0  0
   -2.4560   -0.7990    0.0000 Cl  0  0
   -1.0270   -0.7990    0.0000 C   0  0
   -0.3130   -0.3870    0.0000 C   0  0
    0.4020   -0.7990    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01931

> <Synonyms>
Dcka, 5,7-Dichlorokynurenic Acid

> <Origin>
Drug

> <PreferredName>
Dcka, 5,7-Dichlorokynurenic Acid

> <Canonical_Smiles>
OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1

> <MMDid>
36527

> <Molecular_Formula>
C10H5Cl2NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.96464942

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 C   0  0
   -0.4470    0.0000    0.0000 C   0  0
    0.0380   -0.6670    0.0000 C   0  0
    0.8220   -0.4120    0.0000 N   0  0
    0.8220    0.4120    0.0000 C   0  0
    0.0380    0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01932

> <Synonyms>
5-Methylpyrrole

> <Origin>
Drug

> <PreferredName>
5-Methylpyrrole

> <Canonical_Smiles>
Cc1cc[nH]c1

> <MMDid>
36528

> <Molecular_Formula>
C5H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
81.057849

$$$$

  SciTegic01210910592D

 36 43  0  0  1  0            999 V2000
   -1.9880    2.5030    0.0000 C   0  0
   -1.1380    2.7120    0.0000 N   0  0
   -0.2680    2.5160    0.0000 C   0  0
    0.6620    2.3720    0.0000 C   0  0
    1.0810    1.4420    0.0000 C   0  0
    0.4980    1.6260    0.0000 O   0  0
   -0.3010    1.2680    0.0000 C   0  0
   -1.0110    0.9480    0.0000 C   0  0
   -0.7810    1.8480    0.0000 C   0  0
   -1.6620    1.6490    0.0000 O   0  0
   -2.5140    1.3930    0.0000 C   0  0
   -0.5000    0.4820    0.0000 N   0  0
   -1.2900    0.2220    0.0000 C   0  0
   -1.9810    0.6280    0.0000 C   0  0
   -2.7050    0.2410    0.0000 C   0  0
   -2.7260   -0.5560    0.0000 C   0  0
   -2.0210   -0.9840    0.0000 C   0  0
   -1.2900   -0.5960    0.0000 C   0  0
   -0.4860   -0.7820    0.0000 C   0  0
   -0.1460   -1.4480    0.0000 C   0  0
   -0.5540   -2.1140    0.0000 C   0  0
   -1.3920   -2.2370    0.0000 O   0  0
    0.0080   -2.7090    0.0000 N   0  0
    0.7600   -2.3530    0.0000 C   0  0
    1.4700   -2.7270    0.0000 O   0  0
    0.6840   -1.5530    0.0000 C   0  0
    1.1550   -0.8520    0.0000 C   0  0
    1.9470   -0.7490    0.0000 C   0  0
    2.4600   -1.3260    0.0000 C   0  0
    3.2500   -1.1560    0.0000 C   0  0
    3.5080   -0.3540    0.0000 C   0  0
    2.9540    0.2740    0.0000 C   0  0
    2.1140    0.0760    0.0000 C   0  0
    1.3460    0.5260    0.0000 N   0  0
    0.8340   -0.1070    0.0000 C   0  0
    0.0190   -0.1230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5 34  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 12  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 36  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 36  2  0
 20 21  1  0
 20 26  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 35  2  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01933

> <Synonyms>
7-Hydroxystaurosporine

> <Origin>
Drug

> <PreferredName>
7-Hydroxystaurosporine

> <Canonical_Smiles>
CNC1CC2OC(C)(C1OC)n3c4ccccc4c5c6C(O)NC(=O)c6c7c8ccccc8n2c7c35

> <MMDid>
36529

> <Molecular_Formula>
C28H26N4O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.195406

$$$$

  SciTegic01210910592D

 59 61  0  0  1  0            999 V2000
    1.0910   11.1040    0.0000 C   0  0
    0.2680   11.1660    0.0000 C   0  0
   -0.0900   11.9090    0.0000 C   0  0
   -0.1970   10.4840    0.0000 C   0  0
    0.1610    9.7410    0.0000 C   0  0
   -0.3040    9.0600    0.0000 C   0  0
    0.0550    8.3170    0.0000 C   0  0
   -0.4110    7.6360    0.0000 C   0  0
   -0.0500    6.8940    0.0000 C   0  0
   -0.5210    6.2160    0.0000 C   0  0
   -0.1480    5.4810    0.0000 C   0  0
   -0.5890    4.7840    0.0000 C   0  0
   -1.3530    5.0950    0.0000 O   0  0
   -0.2500    4.0320    0.0000 N   0  0
    0.5740    3.9780    0.0000 C   0  0
   -0.7180    3.3530    0.0000 C   0  0
   -1.5430    3.3850    0.0000 C   0  0
   -2.1080    3.9860    0.0000 O   0  0
   -0.3640    2.6090    0.0000 C   0  0
    0.4590    2.5540    0.0000 O   0  0
   -0.8460    1.9400    0.0000 N   0  0
   -0.4590    1.2130    0.0000 C   0  0
    0.3610    1.1280    0.0000 C   0  0
   -0.9920    0.5860    0.0000 C   0  0
   -1.8130    0.5730    0.0000 O   0  0
   -0.5770   -0.1150    0.0000 N   0  0
   -1.1960   -0.6660    0.0000 C   0  0
   -0.7220   -1.3440    0.0000 C   0  0
    0.0840   -1.1670    0.0000 O   0  0
   -1.1510   -2.0420    0.0000 N   0  0
   -1.9700   -1.9170    0.0000 C   0  0
   -0.5100   -2.6040    0.0000 C   0  0
   -1.1000   -3.1960    0.0000 C   0  0
   -1.9300   -3.1240    0.0000 O   0  0
   -1.3730   -3.9620    0.0000 N   0  0
   -1.3690   -4.7970    0.0000 C   0  0
   -2.1350   -5.0900    0.0000 C   0  0
   -0.9490   -5.5270    0.0000 C   0  0
   -1.4280   -6.1940    0.0000 O   0  0
   -0.2470   -6.0010    0.0000 N   0  0
    0.5730   -6.1620    0.0000 C   0  0
    1.3630   -5.8710    0.0000 C   0  0
    2.0160   -5.3490    0.0000 C   0  0
    2.8450   -5.4780    0.0000 C   0  0
    3.3700   -4.8280    0.0000 C   0  0
    3.0540   -4.0380    0.0000 C   0  0
    3.0220   -3.1780    0.0000 O   0  0
    2.2260   -3.9180    0.0000 C   0  0
    1.8470   -4.6150    0.0000 C   0  0
    1.6490   -3.1890    0.0000 C   0  0
    1.1680   -2.5080    0.0000 C   0  0
    0.3430   -2.4790    0.0000 C   0  0
   -0.0320   -3.2100    0.0000 C   0  0
    0.3440   -3.8990    0.0000 C   0  0
    1.1560   -3.9170    0.0000 C   0  0
    0.7510   -4.6790    0.0000 O   0  0
    0.3080   -6.9700    0.0000 C   0  0
    0.7080   -7.6960    0.0000 O   0  0
   -0.3520   -7.4940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 52  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 57  1  0
 42 43  1  0
 43 44  1  0
 43 49  2  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 55  2  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 57 58  1  0
 57 59  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01934

> <Synonyms>
N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methy
lglycinamide

> <Origin>
Drug

> <PreferredName>
N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methy
lglycinamide

> <Canonical_Smiles>
CC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(Cc2ccc(O)c(c2)c3cc1ccc3O)C(=O)O

> <MMDid>
36530

> <Molecular_Formula>
C42H60N6O11

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.432009

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    5.4640   -0.4050    0.0000 S   0  0
    5.4640    0.5950    0.0000 O   0  0
    5.4640    3.5950    0.0000 O   0  0
    6.3300    2.0950    0.0000 O   0  0
    3.7320    0.5950    0.0000 N   0  0
    3.7320   -0.4050    0.0000 C   0  0  2  0  0  0
    2.8660   -0.9050    0.0000 C   0  0
    4.5980   -0.9050    0.0000 C   0  0
    2.8660   -1.9050    0.0000 C   0  0
    3.7320   -2.4050    0.0000 C   0  0
    2.0000   -2.4050    0.0000 C   0  0
    4.5980    1.0950    0.0000 C   0  0
    4.5980    2.0950    0.0000 C   0  0
    3.7320   -3.4050    0.0000 C   0  0
    2.0000   -3.4050    0.0000 C   0  0
    2.8660   -3.9050    0.0000 C   0  0
    5.4640    2.5950    0.0000 C   0  0
  1  8  1  0
  2 12  2  0
  3 17  1  0
  4 17  2  0
  5  6  1  0
  5 12  1  0
  6  7  1  1
  6  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 15  2  0
 12 13  1  0
 13 17  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01935

> <Synonyms>
3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid

> <Origin>
Drug

> <PreferredName>
3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid

> <Canonical_Smiles>
OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1

> <MMDid>
36531

> <Molecular_Formula>
C12H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.077265

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    3.0370   -0.3370    0.0000 N   0  0
    2.3230   -0.7500    0.0000 C   0  0
    1.6080   -0.3370    0.0000 N   0  0
    0.8940   -0.7500    0.0000 C   0  0
    0.1090   -0.4950    0.0000 N   0  0
   -0.3760   -1.1620    0.0000 C   0  0
    0.1090   -1.8300    0.0000 N   0  0
    0.8940   -1.5750    0.0000 C   0  0
    1.6080   -1.9870    0.0000 C   0  0
    1.6080   -2.8120    0.0000 O   0  0
    2.3230   -1.5750    0.0000 N   0  0
   -0.1460    0.2900    0.0000 C   0  0
    0.3390    0.9570    0.0000 O   0  0
   -0.1460    1.6250    0.0000 C   0  0
    0.1090    2.4090    0.0000 C   0  0
    0.9160    2.5810    0.0000 O   0  0
   -0.9300    1.3700    0.0000 C   0  0
   -1.5980    1.8550    0.0000 O   0  0
   -0.9300    0.5450    0.0000 C   0  0
   -1.5980    0.0600    0.0000 O   0  0
   -2.3510    0.3960    0.0000 P   0  0
   -2.6870   -0.3580    0.0000 O   0  0
   -2.0160    1.1490    0.0000 O   0  0
   -3.1050    0.7310    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01937

> <Synonyms>
Guanosine-2'-Monophosphate

> <Origin>
Drug

> <PreferredName>
Guanosine-2'-Monophosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(CO)C(O)C3OP(=O)(O)O)C(=O)N1

> <MMDid>
36532

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    1.3180   -1.1930    0.0000 N   0  0
    1.3180   -0.3680    0.0000 C   0  0
    2.0330    0.0440    0.0000 C   0  0
    2.7470   -0.3680    0.0000 C   0  0
    2.8330   -1.1890    0.0000 N   0  0
    3.6400   -1.3600    0.0000 C   0  0
    4.0530   -0.6460    0.0000 N   0  0
    3.5010   -0.0330    0.0000 C   0  0
    0.6040    0.0440    0.0000 C   0  0
    0.6040    0.8690    0.0000 O   0  0
   -0.1110   -0.3680    0.0000 N   0  0
   -0.8250    0.0440    0.0000 C   0  0
   -0.8250    0.8690    0.0000 C   0  0
   -1.5400    1.2820    0.0000 C   0  0
   -2.2540    0.8690    0.0000 C   0  0
   -2.9690    1.2820    0.0000 C   0  0
   -3.6830    0.8690    0.0000 C   0  0
   -3.6830    0.0440    0.0000 C   0  0
   -2.9690   -0.3680    0.0000 C   0  0
   -2.2540    0.0440    0.0000 C   0  0
   -1.5400   -0.3680    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01938

> <Synonyms>
L-Histidine Beta Naphthylamide

> <Origin>
Drug

> <PreferredName>
L-Histidine Beta Naphthylamide

> <Canonical_Smiles>
NC(Cc1c[nH]cn1)C(=O)Nc2ccc3ccccc3c2

> <MMDid>
36533

> <Molecular_Formula>
C16H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.132411

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    1.4270   -1.4090    0.0000 N   0  0
    1.4270   -0.5840    0.0000 C   0  0
    2.1420   -0.1720    0.0000 N   0  3
    0.7130   -0.1720    0.0000 C   0  0
    0.7130    0.6530    0.0000 C   0  0
   -0.0020    1.0660    0.0000 C   0  0
   -0.7160    0.6530    0.0000 C   0  0
   -1.5010    0.9080    0.0000 N   0  0
   -1.9860    0.2410    0.0000 C   0  0
   -1.5010   -0.4270    0.0000 N   0  0
   -0.7160   -0.1720    0.0000 C   0  0
   -0.0020   -0.5840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01939

> <Synonyms>
5-Amidino-Benzimidazole

> <Origin>
Drug

> <PreferredName>
5-Amidino-Benzimidazole

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc[nH]c2c1

> <MMDid>
36534

> <Molecular_Formula>
C8H9N4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
161.08327

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    1.7610   -3.4550    0.0000 O   0  0
    1.7610   -2.6300    0.0000 C   0  0
    2.4760   -2.2180    0.0000 C   0  0
    2.4760   -1.3920    0.0000 C   0  0
    1.7610   -0.9800    0.0000 C   0  0
    1.0470   -1.3920    0.0000 C   0  0
    1.0470   -2.2180    0.0000 C   0  0
    1.7610   -0.1550    0.0000 C   0  0
    1.0470    0.2580    0.0000 O   0  0
    2.4760    0.2580    0.0000 N   0  0
    2.4760    1.0820    0.0000 C   0  0
    3.2190    1.4400    0.0000 C   0  0
    3.4030    2.2450    0.0000 N   0  0
    2.8880    2.8900    0.0000 C   0  0
    2.0630    2.8900    0.0000 C   0  0
    1.5490    2.2450    0.0000 C   0  0
    1.7330    1.4400    0.0000 C   0  0
    1.0880    0.9260    0.0000 O   0  0
    0.3200    1.2280    0.0000 C   0  0
    0.1970    2.0430    0.0000 O   0  0
   -0.3250    0.7130    0.0000 C   0  0
   -1.0930    1.0140    0.0000 C   0  0
   -1.7380    0.5000    0.0000 C   0  0
   -1.6150   -0.3160    0.0000 C   0  0
   -0.8480   -0.6170    0.0000 C   0  0
   -0.2020   -0.1030    0.0000 C   0  0
   -2.2600   -0.8300    0.0000 C   0  0
   -2.1380   -1.6460    0.0000 O   0  0
   -3.0280   -0.5290    0.0000 C   0  0
   -3.1510    0.2870    0.0000 C   0  0
   -3.9190    0.5890    0.0000 C   0  0
   -4.5640    0.0740    0.0000 C   0  0
   -4.4410   -0.7420    0.0000 C   0  0
   -3.6730   -1.0430    0.0000 C   0  0
   -3.5500   -1.8590    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 27  1  0
 25 26  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01940

> <Synonyms>
Balanol Analog 2

> <Origin>
Drug

> <PreferredName>
Balanol Analog 2

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O

> <MMDid>
36535

> <Molecular_Formula>
C27H26N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.179088

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
    1.6030    4.8380    0.0000 C   0  0
    2.0880    4.1700    0.0000 C   0  0
    1.8330    3.3860    0.0000 C   0  0
    2.5010    2.9010    0.0000 N   0  0
    2.5010    2.0760    0.0000 C   0  0
    1.7860    1.6630    0.0000 C   0  0
    1.7860    0.8380    0.0000 O   0  0
    1.0720    0.4260    0.0000 C   0  0
    0.3570    0.8380    0.0000 C   0  0
   -0.3570    0.4260    0.0000 C   0  0
   -0.3570   -0.3990    0.0000 C   0  0
    0.3570   -0.8120    0.0000 C   0  0
    1.0720   -0.3990    0.0000 C   0  0
   -1.0720   -0.8120    0.0000 C   0  0
   -1.7860   -0.3990    0.0000 O   0  0
   -2.5010   -0.8120    0.0000 C   0  0
   -3.2150   -0.3990    0.0000 C   0  0
   -3.9300   -0.8120    0.0000 C   0  0
   -3.9300   -1.6370    0.0000 C   0  0
   -4.6440   -2.0490    0.0000 O   0  0
   -3.2150   -2.0490    0.0000 C   0  0
   -2.5010   -1.6370    0.0000 C   0  0
   -1.7860   -2.0490    0.0000 S   0  0
   -1.0720   -1.6370    0.0000 C   0  0
   -0.3570   -2.0490    0.0000 C   0  0
   -0.3570   -2.8740    0.0000 C   0  0
    0.3570   -3.2870    0.0000 C   0  0
    1.0720   -2.8740    0.0000 C   0  0
    1.7860   -3.2870    0.0000 O   0  0
    1.0720   -2.0490    0.0000 C   0  0
    0.3570   -1.6370    0.0000 C   0  0
    3.1680    3.3860    0.0000 C   0  0
    2.9130    4.1700    0.0000 C   0  0
    3.3980    4.8380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 32  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 24  1  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01943
DB02634

> <Synonyms>
Compound 15
Compound 16

> <Origin>
Drug
Drug

> <PreferredName>
Compound 15

> <Canonical_Smiles>
CC1CN(CCOc2ccc(cc2)C3Oc4ccc(O)cc4SC3c5ccc(O)cc5)CC1C

> <MMDid>
36536

> <Molecular_Formula>
C28H31NO4S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.19738

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    6.3960    2.3280    0.0000 O   0  0
    5.5300    2.8280    0.0000 O   0  0
    7.3420    0.0230    0.0000 N   0  0
    5.5300   -0.1720    0.0000 N   0  0
    6.3960    1.3280    0.0000 C   0  0  1  0  0  0
    7.3420    1.6330    0.0000 C   0  0
    7.9260    0.8280    0.0000 C   0  0
    6.3960    0.3280    0.0000 C   0  0
    5.5300    1.8280    0.0000 C   0  0
    4.6640    1.3280    0.0000 C   0  0
    7.6530   -0.9270    0.0000 C   0  0
    4.6640    0.3280    0.0000 C   0  0
    3.7700    1.8630    0.0000 C   0  0
    3.7700   -0.2060    0.0000 C   0  0
    8.6320   -1.1330    0.0000 C   0  0
    6.9850   -1.6710    0.0000 C   0  0
    2.8640    1.3490    0.0000 C   0  0
    2.8640    0.3070    0.0000 C   0  0
    8.9420   -2.0840    0.0000 C   0  0
    7.2960   -2.6220    0.0000 C   0  0
    2.0000    1.8520    0.0000 C   0  0
    8.2740   -2.8280    0.0000 C   0  0
  5  1  1  1
  2  9  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  8  2  0
  4 12  1  0
  5  6  1  6
  5  8  1  0
  5  9  1  0
  6  7  1  0
  9 10  1  0
 10 12  2  0
 10 13  1  0
 11 15  2  0
 11 16  1  0
 12 14  1  0
 13 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 18  1  0
 17 21  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01944

> <Synonyms>
(S)-Blebbistatin, (3as)-3a-Hydroxy-6-Methyl-1-Phenyl-3,3a-Dihydro-1h-Pyrrolo[2,3-B]Quinolin-4(2h)-One

> <Origin>
Drug

> <PreferredName>
(S)-Blebbistatin, (3as)-3a-Hydroxy-6-Methyl-1-Phenyl-3,3a-Dihydro-1h-Pyrrolo[2,3-B]Quinolin-4(2h)-One

> <Canonical_Smiles>
Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4

> <MMDid>
36537

> <Molecular_Formula>
C18H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.121178

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -1.6280   -2.5090    0.0000 N   0  0
   -2.1800   -1.8960    0.0000 C   0  0
   -2.9870   -2.0680    0.0000 O   0  0
   -1.9250   -1.1110    0.0000 C   0  0
   -1.1410   -0.8560    0.0000 C   0  0
   -0.4730   -1.3410    0.0000 O   0  5
   -1.1410   -0.0320    0.0000 N   0  0
   -1.9250    0.2230    0.0000 C   0  0
   -2.4100   -0.4440    0.0000 N   0  3
   -0.4730    0.4530    0.0000 C   0  0
    0.3110    0.1980    0.0000 O   0  0
    0.7960    0.8660    0.0000 C   0  0
    1.6210    0.8660    0.0000 C   0  0
    2.0340    0.1520    0.0000 O   0  0
    2.8590    0.1520    0.0000 P   0  0
    2.8590    0.9760    0.0000 O   0  0
    2.8590   -0.6740    0.0000 O   0  5
    3.6840    0.1520    0.0000 O   0  5
    0.3110    1.5330    0.0000 C   0  0
    0.5660    2.3180    0.0000 O   0  0
   -0.4730    1.2780    0.0000 C   0  0
   -1.1410    1.7630    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  CHG  4   6  -1   9   1  17  -1  18  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01945

> <Synonyms>
4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate

> <Canonical_Smiles>
NC(=O)C1=C([O-])N(C[NH2+]1)C2OC(COP(=O)([O-])[O-])C(O)C2O

> <MMDid>
36538

> <Molecular_Formula>
C9H14N3O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
339.045671

$$$$

  SciTegic01210910592D

 30 34  0  0  0  0            999 V2000
   -0.7390   -2.0800    0.0000 C   0  0
   -0.9940   -1.2950    0.0000 N   0  0
   -0.5090   -0.6280    0.0000 C   0  0
   -0.9940    0.0400    0.0000 C   0  0
   -1.7790   -0.2150    0.0000 C   0  0
   -2.4930    0.1970    0.0000 C   0  0
   -3.2080   -0.2150    0.0000 C   0  0
   -3.2080   -1.0400    0.0000 C   0  0
   -2.4930   -1.4530    0.0000 C   0  0
   -1.7790   -1.0400    0.0000 C   0  0
   -0.7390    0.8240    0.0000 C   0  0
    0.0460    1.0790    0.0000 C   0  0
    0.0460    1.9040    0.0000 C   0  0
    0.7130    2.3890    0.0000 O   0  0
   -0.7390    2.1590    0.0000 N   0  0
   -1.2240    1.4920    0.0000 C   0  0
   -2.0490    1.4920    0.0000 O   0  0
    0.7130    0.5940    0.0000 C   0  0
    0.7130   -0.2310    0.0000 C   0  0
    1.4980   -0.4860    0.0000 N   0  0
    1.7520   -1.2700    0.0000 C   0  0
    1.2000   -1.8830    0.0000 C   0  0
    1.4550   -2.6680    0.0000 C   0  0
    0.9030   -3.2810    0.0000 N   0  0
    1.9820    0.1820    0.0000 C   0  0
    2.8030    0.2680    0.0000 C   0  0
    3.1380    1.0220    0.0000 C   0  0
    2.6540    1.6890    0.0000 C   0  0
    1.8330    1.6030    0.0000 C   0  0
    1.4980    0.8490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  2  0
 11 16  1  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  2  0
 18 30  1  0
 19 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01946

> <Synonyms>
3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione

> <Origin>
Drug

> <PreferredName>
3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione

> <Canonical_Smiles>
Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCN)c4ccccc34)c5ccccc15

> <MMDid>
36539

> <Molecular_Formula>
C24H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.174276

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.1270   -0.4600    0.0000 O   0  0
    0.7140   -1.1740    0.0000 P   0  0
    0.3020   -1.8880    0.0000 O   0  0
    1.4290   -1.5860    0.0000 O   0  0
    0.0000   -0.7620    0.0000 O   0  0
    0.0000    0.0640    0.0000 C   0  0
    0.7140    0.4760    0.0000 C   0  0
    0.7140    1.3010    0.0000 C   0  0
    0.0000    1.7140    0.0000 C   0  0
   -0.7140    1.3010    0.0000 C   0  0
   -0.7140    0.4760    0.0000 C   0  0
   -1.4290    0.0640    0.0000 C   0  0
   -2.1430    0.4760    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01947

> <Synonyms>
RU78262

> <Origin>
Drug

> <PreferredName>
RU78262

> <Canonical_Smiles>
OP(=O)(O)Oc1ccccc1C=O

> <MMDid>
36540

> <Molecular_Formula>
C7H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.003112

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.3030   -4.3000    0.0000 F   0  0
    0.3030   -3.4750    0.0000 C   0  0
    1.0180   -3.0620    0.0000 C   0  0
    1.0180   -2.2380    0.0000 C   0  0
    0.3030   -1.8250    0.0000 C   0  0
   -0.4110   -2.2380    0.0000 C   0  0
   -1.1260   -1.8250    0.0000 F   0  0
   -0.4110   -3.0620    0.0000 C   0  0
    0.3030   -1.0000    0.0000 C   0  0
    1.0180   -0.5880    0.0000 C   0  0
    1.0180    0.2380    0.0000 C   0  0
    0.3030    0.6500    0.0000 C   0  0
   -0.4110    0.2380    0.0000 C   0  0
   -1.1260    0.6500    0.0000 N   0  0
   -1.8400    0.2380    0.0000 C   0  0
   -2.5550    0.6500    0.0000 O   0  0
   -1.8400   -0.5880    0.0000 C   0  0
   -1.1260   -1.0000    0.0000 C   0  0
   -0.4110   -0.5880    0.0000 C   0  0
   -1.1260    1.4750    0.0000 C   0  0
   -0.4110    1.8880    0.0000 C   0  0
    0.3030    1.4750    0.0000 Cl  0  0
   -0.4110    2.7120    0.0000 C   0  0
   -1.1260    3.1250    0.0000 C   0  0
   -1.8400    2.7120    0.0000 C   0  0
   -1.8400    1.8880    0.0000 C   0  0
   -2.5550    1.4750    0.0000 Cl  0  0
    1.7320    0.6500    0.0000 C   0  0
    2.4460    0.2380    0.0000 C   0  0
    3.1610    0.6500    0.0000 C   0  0
    3.1610    1.4750    0.0000 N   0  0
    2.4460    1.8880    0.0000 C   0  0
    1.7320    1.4750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
  9 19  2  0
 10 11  2  0
 11 12  1  0
 11 28  1  0
 12 13  2  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 26  2  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01948

> <Synonyms>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One

> <Origin>
Drug

> <PreferredName>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One

> <Canonical_Smiles>
Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5

> <MMDid>
36541

> <Molecular_Formula>
C26H22Cl2F2N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.10772482

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    1.9780    0.3110    0.0000 C   0  0
    1.3150   -0.1800    0.0000 N   0  0
    0.5580    0.1480    0.0000 C   0  0
    0.4640    0.9670    0.0000 O   0  0
   -0.1040   -0.3440    0.0000 C   0  0
   -0.0100   -1.1640    0.0000 N   0  0
   -0.8610   -0.0160    0.0000 C   0  0
   -1.1890   -0.7740    0.0000 C   0  0
   -0.5330    0.7410    0.0000 C   0  0
   -1.6180    0.3110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01949

> <Synonyms>
2-Amino-N,3,3-Trimethylbutanamide

> <Origin>
Drug

> <PreferredName>
2-Amino-N,3,3-Trimethylbutanamide

> <Canonical_Smiles>
CNC(=O)C(N)C(C)(C)C

> <MMDid>
36542

> <Molecular_Formula>
C7H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.126263

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   -0.2590   -4.7120    0.0000 C   0  0
   -0.8110   -4.0990    0.0000 O   0  0
   -0.5560   -3.3140    0.0000 C   0  0
    0.2510   -3.1430    0.0000 C   0  0
    0.5060   -2.3580    0.0000 C   0  0
   -0.0460   -1.7450    0.0000 C   0  0
    0.2090   -0.9600    0.0000 C   0  0
   -0.3430   -0.3470    0.0000 N   0  0
   -0.0880    0.4380    0.0000 C   0  0
    0.7180    0.6090    0.0000 O   0  0
   -0.6400    1.0500    0.0000 N   0  0
   -0.3860    1.8350    0.0000 C   0  0
    0.3990    2.0900    0.0000 S   0  0
    0.3990    2.9150    0.0000 C   0  0
   -0.3860    3.1700    0.0000 C   0  0
   -0.8700    2.5030    0.0000 N   0  0
    1.0660    3.4000    0.0000 N   0  0
    0.9800    4.2200    0.0000 O   0  0
    1.8200    3.0640    0.0000 O   0  5
   -0.8530   -1.9160    0.0000 C   0  0
   -1.1080   -2.7010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 20  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
M  CHG  1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01950

> <Synonyms>
N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea

> <Origin>
Drug

> <PreferredName>
N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea

> <Canonical_Smiles>
COc1ccc(CNC(=O)Nc2ncc(s2)N(=O)[O-])cc1

> <MMDid>
36543

> <Molecular_Formula>
C12H12N4O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
308.057378

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    0.5820   -3.7170    0.0000 C   0  0
    1.3890   -3.5460    0.0000 C   0  0
    1.6440   -2.7610    0.0000 C   0  0
    2.4280   -3.0160    0.0000 C   0  0
    0.8590   -2.5060    0.0000 C   0  0
    1.8990   -1.9760    0.0000 C   0  0
    2.7060   -1.8050    0.0000 O   0  0
    1.3470   -1.3630    0.0000 C   0  0
    0.5400   -1.5350    0.0000 O   0  0
    1.6020   -0.5790    0.0000 N   0  0
    2.3860   -0.3240    0.0000 C   0  0
    2.3860    0.5010    0.0000 C   0  0
    1.6020    0.7560    0.0000 C   0  0
    1.1170    0.0890    0.0000 C   0  0
    0.2920    0.0890    0.0000 C   0  0
   -0.1210   -0.6260    0.0000 O   0  0
   -0.1210    0.8030    0.0000 O   0  0
   -0.9460    0.8030    0.0000 C   0  0
   -1.3580    1.5180    0.0000 C   0  0
   -2.1830    1.5180    0.0000 C   0  0
   -2.5960    2.2320    0.0000 C   0  0
   -2.1830    2.9460    0.0000 C   0  0
   -2.5960    3.6610    0.0000 C   0  0
   -3.4210    3.6610    0.0000 C   0  0
   -3.8330    2.9460    0.0000 N   0  0
   -3.4210    2.2320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01951

> <Synonyms>
Gpi-1046

> <Origin>
Drug

> <PreferredName>
Gpi-1046

> <Canonical_Smiles>
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc2cccnc2

> <MMDid>
36544

> <Molecular_Formula>
C20H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.204908

$$$$

  SciTegic01210910592D

 12 14  0  0  0  0            999 V2000
    1.2920   -1.0270    0.0000 N   0  0
    1.7760   -0.3600    0.0000 C   0  0
    1.2920    0.3080    0.0000 N   0  0
    0.5070    0.0530    0.0000 C   0  0
    0.5070   -0.7720    0.0000 C   0  0
   -0.2080   -1.1850    0.0000 N   0  0
   -0.9220   -0.7720    0.0000 C   0  0
   -0.9220    0.0530    0.0000 N   0  0
   -1.5350    0.6050    0.0000 C   0  0
   -1.2000    1.3590    0.0000 C   0  0
   -0.3790    1.2720    0.0000 N   0  0
   -0.2080    0.4650    0.0000 C   0  0
  1  2  1  0
  1  5  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01952

> <Synonyms>
1,N6-Ethenoadenine

> <Origin>
Drug

> <PreferredName>
1,N6-Ethenoadenine

> <Canonical_Smiles>
c1cn2cnc3ncnc3c2[nH]1

> <MMDid>
36545

> <Molecular_Formula>
C7H5N5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.054495

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    0.9300   -0.3160    0.0000 C   0  0
    0.1230   -0.1440    0.0000 C   0  0
   -0.1320    0.6400    0.0000 C   0  0
    0.3530    1.3080    0.0000 C   0  0
   -0.1320    1.9750    0.0000 N   0  0
   -0.9160    1.7200    0.0000 C   0  0
   -1.6310    2.1330    0.0000 C   0  0
   -2.3450    1.7200    0.0000 C   0  0
   -2.3450    0.8950    0.0000 C   0  0
   -1.6310    0.4830    0.0000 C   0  0
   -0.9160    0.8950    0.0000 C   0  0
    1.1850   -1.1000    0.0000 C   0  0
    0.6330   -1.7140    0.0000 C   0  0
    0.8880   -2.4980    0.0000 C   0  0
    1.6950   -2.6700    0.0000 N   0  0
    2.2470   -2.0570    0.0000 C   0  0
    1.9920   -1.2720    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  2  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01953

> <Synonyms>
Inhibitor of P38 Kinase

> <Origin>
Drug

> <PreferredName>
Inhibitor of P38 Kinase

> <Canonical_Smiles>
C(Cc1c[nH]c2ccccc12)c3ccncc3

> <MMDid>
36546

> <Molecular_Formula>
C15H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.115698

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   -2.2230   -1.9880    0.0000 C   0  0
   -1.9680   -1.2040    0.0000 O   0  0
   -1.1610   -1.0320    0.0000 C   0  0
   -0.6090   -1.6450    0.0000 C   0  0
    0.1980   -1.4740    0.0000 C   0  0
    0.4530   -0.6890    0.0000 C   0  0
   -0.0990   -0.0760    0.0000 C   0  0
   -0.9060   -0.2480    0.0000 C   0  0
   -1.4580    0.3650    0.0000 O   0  0
   -1.2030    1.1500    0.0000 C   0  0
   -0.4180    1.4050    0.0000 C   0  0
   -0.4180    2.2300    0.0000 C   0  0
   -1.2030    2.4850    0.0000 C   0  0
   -1.6880    1.8180    0.0000 C   0  0
    1.2600   -0.5180    0.0000 C   0  0
    1.8730   -1.0700    0.0000 C   0  0
    2.5880   -0.6570    0.0000 N   0  0
    2.4160    0.1500    0.0000 C   0  0
    2.9680    0.7630    0.0000 O   0  0
    1.5960    0.2360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB01954
DB03606
DB04149

> <Synonyms>
4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone
(S)-Rolipram
(R)-Rolipram

> <Origin>
Drug
Drug
Drug

> <PreferredName>
4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3

> <MMDid>
36547

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.7860    0.2060    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01955

> <Synonyms>
1,4-Butanediol

> <Origin>
Drug

> <PreferredName>
1,4-Butanediol

> <Canonical_Smiles>
OCCCCO

> <MMDid>
36548

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    2.8670   -1.2400    0.0000 C   0  0
    2.4540   -1.9550    0.0000 C   0  0
    2.0420   -2.6690    0.0000 C   0  0
    3.1680   -2.3670    0.0000 C   0  0
    1.7400   -1.5420    0.0000 C   0  0
    1.7400   -0.7170    0.0000 C   0  0
    1.0250   -0.3050    0.0000 C   0  0
    0.3110   -0.7170    0.0000 C   0  0
   -0.4040   -0.3050    0.0000 S   0  0
   -0.4040    0.5200    0.0000 C   0  0
    0.3110    0.9330    0.0000 C   0  0
    0.3110    1.7580    0.0000 C   0  0
   -0.4040    2.1700    0.0000 C   0  0
   -1.1180    1.7580    0.0000 C   0  0
   -1.8330    2.1700    0.0000 N   0  0
   -2.5470    1.7580    0.0000 C   0  0
   -3.2620    2.1700    0.0000 N   0  0
   -2.5470    0.9330    0.0000 N   0  0
   -1.8330    0.5200    0.0000 C   0  0
   -1.8330   -0.3050    0.0000 N   0  0
   -1.1180    0.9330    0.0000 C   0  0
    0.3110   -1.5420    0.0000 C   0  0
    1.0250   -1.9550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 23  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 22  2  0
  9 10  1  0
 10 11  1  0
 10 21  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 21  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01958

> <Synonyms>
5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine

> <Origin>
Drug

> <PreferredName>
5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine

> <Canonical_Smiles>
CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1

> <MMDid>
36549

> <Molecular_Formula>
C18H20N4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.140867

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   -1.4820   -3.0700    0.0000 C   0  0
   -0.6750   -2.8990    0.0000 C   0  0
   -0.4200   -2.1140    0.0000 O   0  0
    0.3870   -1.9430    0.0000 C   0  0
    0.9390   -2.5560    0.0000 O   0  0
    0.6420   -1.1580    0.0000 C   0  0
    1.4260   -0.9030    0.0000 C   0  0
    2.0940   -1.3880    0.0000 C   0  0
    1.4260   -0.0780    0.0000 N   0  0
    0.6420    0.1770    0.0000 N   0  0
    0.1570   -0.4910    0.0000 C   0  0
   -0.6680   -0.4910    0.0000 C   0  0
    0.3870    0.9610    0.0000 C   0  0
    0.9390    1.5740    0.0000 C   0  0
    0.6840    2.3590    0.0000 C   0  0
   -0.1230    2.5310    0.0000 C   0  0
   -0.6750    1.9180    0.0000 C   0  0
   -0.4200    1.1330    0.0000 C   0  0
   -1.4820    2.0890    0.0000 N   0  0
   -2.0340    1.4760    0.0000 O   0  0
   -1.7370    2.8740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01959

> <Synonyms>
3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)N(O)O

> <MMDid>
36550

> <Molecular_Formula>
C14H17N3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.121907

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   -0.6040   -3.0310    0.0000 C   0  0
   -0.8590   -2.2460    0.0000 N   0  0
   -0.3740   -1.5790    0.0000 C   0  0
   -0.8590   -0.9110    0.0000 N   0  0
   -0.6040   -0.1270    0.0000 C   0  0
    0.1800    0.1280    0.0000 O   0  0
    0.1800    0.9530    0.0000 C   0  0
    0.8480    1.4380    0.0000 C   0  0
    1.6010    1.1020    0.0000 O   0  0
    2.2690    1.5870    0.0000 P   0  0
    1.7840    2.2550    0.0000 O   0  0
    2.7540    0.9200    0.0000 O   0  0
    2.9360    2.0720    0.0000 O   0  0
    3.6900    1.7370    0.0000 P   0  0
    4.0260    2.4900    0.0000 O   0  0
    3.3540    0.9830    0.0000 O   0  0
    4.4440    1.4010    0.0000 O   0  0
   -0.6040    1.2080    0.0000 C   0  0
   -0.8590    1.9930    0.0000 O   0  0
   -1.0890    0.5410    0.0000 C   0  0
   -1.9140    0.5410    0.0000 O   0  0
   -1.6440   -1.1660    0.0000 C   0  0
   -1.6440   -1.9910    0.0000 C   0  0
   -2.3580   -2.4040    0.0000 C   0  0
   -2.3580   -3.2290    0.0000 O   0  0
   -3.0730   -1.9910    0.0000 N   0  0
   -3.0730   -1.1660    0.0000 C   0  0
   -2.3580   -0.7540    0.0000 N   0  0
   -3.7870   -0.7540    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  4  5  1  0
  4 22  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01960

> <Synonyms>
7n-Methyl-8-Hydroguanosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
7n-Methyl-8-Hydroguanosine-5'-Diphosphate

> <Canonical_Smiles>
CN1CN(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
36551

> <Molecular_Formula>
C11H19N5O11P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.055634

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -0.2600   -2.1000    0.0000 O   0  0
    0.4550   -1.6880    0.0000 B   0  0
    1.1690   -2.1000    0.0000 O   0  0
    0.4550   -0.8620    0.0000 C   0  0
   -0.2600   -0.4500    0.0000 C   0  0
   -0.2600    0.3750    0.0000 C   0  0
    0.4550    0.7880    0.0000 C   0  0
    0.4550    1.6120    0.0000 C   0  0
   -0.2600    2.0250    0.0000 C   0  0
   -0.9740    1.6120    0.0000 C   0  0
   -0.9740    0.7880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01963

> <Synonyms>
Phenylethane Boronic Acid

> <Origin>
Drug

> <PreferredName>
Phenylethane Boronic Acid

> <Canonical_Smiles>
OB(O)CCc1ccccc1

> <MMDid>
36552

> <Molecular_Formula>
C8H11BO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.088842

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    4.1340   -1.1200    0.0000 C   0  0
    3.4190   -1.5330    0.0000 O   0  0
    2.7050   -1.1200    0.0000 C   0  0
    2.7050   -0.2950    0.0000 C   0  0
    1.9900    0.1170    0.0000 C   0  0
    1.2760   -0.2950    0.0000 C   0  0
    1.2760   -1.1200    0.0000 C   0  0
    1.9900   -1.5330    0.0000 C   0  0
    0.5610    0.1170    0.0000 N   0  0
    0.5610    0.9420    0.0000 C   0  0
   -0.1530    1.3550    0.0000 C   0  0
   -0.1530    2.1800    0.0000 O   0  0
   -0.8680    0.9420    0.0000 C   0  0
   -1.6520    1.1970    0.0000 C   0  0
   -2.1370    0.5300    0.0000 C   0  0
   -1.6520   -0.1380    0.0000 S   0  0
   -0.8680    0.1170    0.0000 C   0  0
   -0.1530   -0.2950    0.0000 S   0  0
    0.0910   -1.0830    0.0000 O   0  0
   -0.3970   -1.0830    0.0000 O   0  0
   -2.9620    0.5300    0.0000 S   0  0
   -2.9620   -0.2950    0.0000 N   0  0
   -2.9620    1.3550    0.0000 O   0  0
   -3.7870    0.5300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  2  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01964

> <Synonyms>
AL5424

> <Origin>
Drug

> <PreferredName>
AL5424

> <Canonical_Smiles>
COc1ccc(cc1)N2CC(O)c3cc(sc3S2(=O)=O)S(=O)(=O)N

> <MMDid>
36553

> <Molecular_Formula>
C13H14N2O6S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.001401

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
    0.6990   -2.6450    0.0000 O   0  0
    0.9540   -1.8600    0.0000 C   0  0
    1.7390   -1.6050    0.0000 C   0  0
    1.7390   -0.7800    0.0000 C   0  0
    0.9540   -0.5250    0.0000 O   0  0
    0.4690   -1.1930    0.0000 C   0  0
   -0.3560   -1.1930    0.0000 C   0  0
   -0.7680   -0.4780    0.0000 O   0  0
   -1.5930   -0.4780    0.0000 P   0  0
   -1.5930   -1.3030    0.0000 O   0  0
   -1.5930    0.3470    0.0000 O   0  0
   -2.4180   -0.4780    0.0000 N   0  0
   -2.8310    0.2360    0.0000 P   0  0
   -3.5450   -0.1760    0.0000 O   0  0
   -2.1160    0.6490    0.0000 O   0  0
   -3.2430    0.9510    0.0000 O   0  0
   -2.8310    1.6650    0.0000 P   0  0
   -3.5450    2.0780    0.0000 O   0  0
   -2.1160    1.2530    0.0000 O   0  0
   -2.4180    2.3800    0.0000 O   0  0
    2.4060   -0.2950    0.0000 N   0  0
    3.1600   -0.6310    0.0000 C   0  0
    3.8270   -0.1460    0.0000 C   0  0
    3.7410    0.6740    0.0000 C   0  0
    4.4080    1.1600    0.0000 O   0  0
    2.9870    1.0100    0.0000 N   0  0
    2.3200    0.5250    0.0000 C   0  0
    1.5660    0.8610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 27  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01965

> <Synonyms>
2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate

> <Origin>
Drug

> <PreferredName>
2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)NP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
36554

> <Molecular_Formula>
C9H16N3O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.989603

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
   -0.0350    4.2480    0.0000 C   0  0
    0.5170    3.6340    0.0000 C   0  0
    1.3240    3.8060    0.0000 C   0  0
    0.2620    2.8500    0.0000 S   0  0
   -0.5230    3.1050    0.0000 O   0  0
    1.0470    2.5950    0.0000 O   0  0
    0.0070    2.0650    0.0000 N   0  0
    0.5590    1.4520    0.0000 C   0  0
    0.3040    0.6670    0.0000 C   0  0
    0.8560    0.0540    0.0000 C   0  0
    0.6010   -0.7300    0.0000 N   0  0
   -0.1830   -0.9850    0.0000 C   0  0
   -0.8980   -0.5730    0.0000 C   0  0
   -0.8980    0.2520    0.0000 C   0  0
   -1.6120    0.6650    0.0000 C   0  0
   -2.3270    0.2520    0.0000 C   0  0
   -2.3270   -0.5730    0.0000 C   0  0
   -1.6120   -0.9850    0.0000 N   0  0
   -1.6120   -1.8100    0.0000 C   0  0
   -0.8980   -2.2230    0.0000 C   0  0
   -0.8980   -3.0480    0.0000 O   0  0
   -0.1830   -1.8100    0.0000 C   0  0
    0.6010   -2.0650    0.0000 C   0  0
    0.9370   -2.8190    0.0000 C   0  0
    1.7570   -2.9050    0.0000 C   0  0
    2.2420   -2.2380    0.0000 C   0  0
    1.9070   -1.4840    0.0000 C   0  0
    1.0860   -1.3980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 28  1  0
 12 13  1  0
 12 22  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01967

> <Synonyms>
N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide

> <Origin>
Drug

> <PreferredName>
N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide

> <Canonical_Smiles>
CC(C)S(=O)(=O)NCCCN1C2C3CCCCN3CC(=O)C2c4ccccc14

> <MMDid>
36555

> <Molecular_Formula>
C21H31N3O3S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.208613

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   -1.0720   -0.2060    0.0000 N   0  0
   -0.3570    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01968

> <Synonyms>
2-Thioethenamine

> <Origin>
Drug

> <PreferredName>
2-Thioethenamine

> <Canonical_Smiles>
N\C=C\S

> <MMDid>
36556

> <Molecular_Formula>
C2H5NS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.01427

$$$$

  SciTegic01210910592D

 55 57  0  0  1  0            999 V2000
    3.1480   -0.8790    0.0000 C   0  0
    2.3270   -0.7920    0.0000 C   0  0
    1.5070   -0.7060    0.0000 C   0  0
    2.4130    0.0280    0.0000 C   0  0
    3.1670    0.3640    0.0000 O   0  0
    3.2530    1.1840    0.0000 P   0  0
    4.0740    1.0980    0.0000 O   0  0
    2.4330    1.2700    0.0000 O   0  0
    3.3400    2.0050    0.0000 O   0  0
    2.6720    2.4900    0.0000 P   0  0
    3.1570    3.1570    0.0000 O   0  0
    2.1870    1.8220    0.0000 O   0  0
    2.0050    2.9740    0.0000 O   0  0
    1.2510    2.6390    0.0000 C   0  0
    0.5840    3.1240    0.0000 C   0  0
    0.5840    3.9490    0.0000 O   0  0
   -0.2010    4.2040    0.0000 C   0  0
   -0.6860    3.5360    0.0000 C   0  0
   -1.5110    3.5360    0.0000 O   0  0
   -0.2010    2.8690    0.0000 C   0  0
   -0.4560    2.0840    0.0000 O   0  0
   -1.2630    1.9130    0.0000 P   0  0
   -1.0910    1.1060    0.0000 O   0  0
   -1.4340    2.7200    0.0000 O   0  0
   -2.0700    1.7410    0.0000 O   0  0
   -0.4560    4.9880    0.0000 N   0  0
    0.0290    5.6560    0.0000 C   0  0
   -0.4560    6.3230    0.0000 N   0  0
   -1.2410    6.0680    0.0000 C   0  0
   -1.9550    6.4810    0.0000 C   0  0
   -1.9550    7.3060    0.0000 N   0  0
   -2.6700    6.0680    0.0000 N   0  0
   -2.6700    5.2430    0.0000 C   0  0
   -1.9550    4.8310    0.0000 N   0  0
   -1.2410    5.2430    0.0000 C   0  0
    2.2410   -1.6130    0.0000 C   0  0
    2.9080   -2.0980    0.0000 O   0  0
    1.4870   -1.9480    0.0000 C   0  0
    0.8200   -1.4630    0.0000 O   0  0
    1.4010   -2.7690    0.0000 N   0  0
    0.6470   -3.1040    0.0000 C   0  0
    0.5610   -3.9250    0.0000 C   0  0
   -0.1920   -4.2600    0.0000 C   0  0
   -0.8600   -3.7760    0.0000 O   0  0
   -0.2790   -5.0810    0.0000 N   0  0
   -1.0320   -5.4160    0.0000 C   0  0
   -1.1190   -6.2370    0.0000 C   0  0
   -1.8720   -6.5720    0.0000 S   0  0
   -1.9590   -7.3930    0.0000 C   0  0
   -2.7120   -7.7290    0.0000 C   0  0
   -3.3800   -7.2440    0.0000 O   0  0
   -2.7980   -8.5490    0.0000 C   0  0
   -1.9780   -8.6350    0.0000 F   0  0
   -3.6190   -8.4630    0.0000 F   0  0
   -2.8850   -9.3700    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01969

> <Synonyms>
Trifluoroacetonyl Coenzyme A

> <Origin>
Drug

> <PreferredName>
Trifluoroacetonyl Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F

> <MMDid>
36557

> <Molecular_Formula>
C24H37F3N7O17P3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.1131646

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
    6.2590    0.3460    0.0000 C   0  0
    5.5440   -0.0660    0.0000 C   0  0
    4.8300    0.3460    0.0000 C   0  0
    4.1150   -0.0660    0.0000 C   0  0
    3.4010    0.3460    0.0000 C   0  0
    2.6860   -0.0660    0.0000 C   0  0
    1.9720    0.3460    0.0000 C   0  0
    1.2580   -0.0660    0.0000 C   0  0
    0.5430    0.3460    0.0000 C   0  0
    0.5430    1.1720    0.0000 O   0  0
   -0.1720   -0.0660    0.0000 N   0  0
   -0.1720   -0.8910    0.0000 C   0  0
    0.5430   -1.3040    0.0000 C   0  0
    0.5430   -2.1280    0.0000 O   0  0
   -0.8860    0.3460    0.0000 C   0  0
   -1.6000   -0.0660    0.0000 C   0  0
   -1.6000   -0.8910    0.0000 O   0  0
   -2.3150    0.3460    0.0000 C   0  0
   -2.3150    1.1720    0.0000 O   0  0
   -3.0290   -0.0660    0.0000 C   0  0
   -3.0290   -0.8910    0.0000 O   0  0
   -3.7440    0.3460    0.0000 C   0  0
   -3.7440    1.1720    0.0000 O   0  0
   -4.4580   -0.0660    0.0000 C   0  0
   -5.1730    0.3460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01970

> <Synonyms>
Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide

> <Origin>
Drug

> <PreferredName>
Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide

> <Canonical_Smiles>
CCCCCCCCC(=O)N(CCO)CC(O)C(O)C(O)C(O)CO

> <MMDid>
36558

> <Molecular_Formula>
C17H35NO7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.241354

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    1.8910   -1.2380    0.0000 N   0  0
    1.1770   -1.6500    0.0000 C   0  0
    0.4620   -1.2380    0.0000 C   0  0
    0.4620   -0.4120    0.0000 O   0  0
   -0.2520    0.0000    0.0000 S   0  0
    0.1600    0.7140    0.0000 O   0  0
   -0.6650   -0.7140    0.0000 O   0  0
   -0.9670    0.4120    0.0000 C   0  0
   -0.9670    1.2380    0.0000 C   0  0
   -0.2520    1.6500    0.0000 C   0  0
   -0.2520    2.4750    0.0000 C   0  0
   -0.9670    2.8880    0.0000 C   0  0
   -1.6810    2.4750    0.0000 C   0  0
   -1.6810    1.6500    0.0000 C   0  0
    1.1770   -2.4750    0.0000 C   0  0
    0.4620   -2.8880    0.0000 O   0  0
    1.8910   -2.8880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01973

> <Synonyms>
O-Benzylsulfonyl-Serine

> <Origin>
Drug

> <PreferredName>
O-Benzylsulfonyl-Serine

> <Canonical_Smiles>
NC(COS(=O)(=O)Cc1ccccc1)C(=O)O

> <MMDid>
36559

> <Molecular_Formula>
C10H13NO5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.051445

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   -2.3750    1.0020    0.0000 N   0  0
   -2.2270    0.1910    0.0000 C   0  0
   -1.4500   -0.0870    0.0000 C   0  0
   -0.8220    0.4470    0.0000 S   0  0
   -0.0450    0.1700    0.0000 C   0  0
    0.1880   -0.6220    0.0000 N   0  0
    1.0120   -0.6460    0.0000 O   0  0
    1.2900    0.1310    0.0000 C   0  0
    0.6370    0.6350    0.0000 C   0  0
    2.0810    0.3640    0.0000 C   0  0
    2.2760    1.1650    0.0000 N   0  0
    2.6780   -0.2060    0.0000 C   0  0
    2.4840   -1.0080    0.0000 O   0  0
    3.4700    0.0260    0.0000 O   0  0
   -2.8560   -0.3440    0.0000 C   0  0
   -2.7080   -1.1550    0.0000 O   0  0
   -3.6330   -0.0660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01974

> <Synonyms>
2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid

> <Canonical_Smiles>
NC(CSC1NOC(=C1)C(N)C(=O)O)C(=O)O

> <MMDid>
36560

> <Molecular_Formula>
C8H13N3O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.057593

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
   -0.2730   -4.7400    0.0000 N   0  0
   -0.2730   -3.9160    0.0000 C   0  0
    0.4420   -3.5030    0.0000 N   0  0
    0.4420   -2.6780    0.0000 C   0  0
   -0.2730   -2.2660    0.0000 N   0  0
   -0.9870   -2.6780    0.0000 C   0  0
   -1.7720   -2.4230    0.0000 N   0  0
   -2.2570   -3.0900    0.0000 C   0  0
   -1.7720   -3.7580    0.0000 N   0  0
   -0.9870   -3.5030    0.0000 C   0  0
   -2.0270   -1.6380    0.0000 C   0  0
   -1.5420   -0.9710    0.0000 O   0  0
   -2.0270   -0.3040    0.0000 C   0  0
   -1.7720    0.4810    0.0000 C   0  0
   -0.9650    0.6520    0.0000 O   0  0
   -0.7100    1.4370    0.0000 P   0  0
   -1.4950    1.6920    0.0000 O   0  0
    0.0740    1.1820    0.0000 O   0  0
   -0.4550    2.2220    0.0000 C   0  0
    0.3520    2.3930    0.0000 P   0  0
    0.1800    3.2000    0.0000 O   0  0
    0.5230    1.5860    0.0000 O   0  0
    1.1590    2.5650    0.0000 O   0  0
    1.7110    1.9520    0.0000 C   0  0
    2.5180    2.1230    0.0000 C   0  0
    3.1310    1.5710    0.0000 O   0  0
    3.8450    1.9840    0.0000 C   0  0
    4.5990    1.6480    0.0000 O   0  0
    3.6740    2.7910    0.0000 C   0  0
    4.2260    3.4040    0.0000 O   0  0
    2.8530    2.8770    0.0000 C   0  0
    2.4410    3.5910    0.0000 O   0  0
   -2.8120   -0.5580    0.0000 C   0  0
   -3.4790   -0.0740    0.0000 O   0  0
   -2.8120   -1.3840    0.0000 C   0  0
   -3.4790   -1.8680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 35  1  0
 12 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01975

> <Synonyms>
AMPCPR

> <Origin>
Drug

> <PreferredName>
AMPCPR

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)CP(=O)(O)OCC4OC(O)C(O)C4O)C(O)C3O

> <MMDid>
36561

> <Molecular_Formula>
C16H25N5O13P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.092414

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    1.3340   -1.5400    0.0000 N   0  0
    1.3340   -0.7150    0.0000 C   0  0
    2.0480   -0.3020    0.0000 C   0  0
    2.0480    0.5220    0.0000 C   0  0
    1.3340    0.9350    0.0000 C   0  0
    0.6190    0.5220    0.0000 C   0  0
   -0.0950    0.9350    0.0000 C   0  0
   -0.8100    0.5220    0.0000 C   0  0
   -1.5240    0.9350    0.0000 C   0  0
   -2.2390    0.5220    0.0000 C   0  0
   -2.2390   -0.3020    0.0000 C   0  0
   -1.5240   -0.7150    0.0000 C   0  0
   -0.8100   -0.3020    0.0000 C   0  0
   -0.0950   -0.7150    0.0000 C   0  0
    0.6190   -0.3020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 15  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 15  1  0
  7  8  2  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01976

> <Synonyms>
Aminoanthracene

> <Origin>
Drug

> <PreferredName>
Aminoanthracene

> <Canonical_Smiles>
Nc1cccc2cc3ccccc3cc12

> <MMDid>
36562

> <Molecular_Formula>
C14H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.089149

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    3.1180   -2.3250    0.0000 N   0  0
    3.1180   -1.5000    0.0000 C   0  0
    3.8320   -1.0880    0.0000 N   0  0
    2.4030   -1.0880    0.0000 C   0  0
    2.4030   -0.2620    0.0000 C   0  0
    1.6890    0.1500    0.0000 C   0  0
    0.9740   -0.2620    0.0000 C   0  0
    0.2600    0.1500    0.0000 C   0  0
   -0.4550   -0.2620    0.0000 C   0  0
   -0.4550   -1.0880    0.0000 C   0  0
    0.2600   -1.5000    0.0000 C   0  0
    0.9740   -1.0880    0.0000 C   0  0
    1.6890   -1.5000    0.0000 C   0  0
   -1.1690    0.1500    0.0000 C   0  0
   -1.8840   -0.2620    0.0000 O   0  0
   -1.1690    0.9750    0.0000 N   0  0
   -1.8840    1.3880    0.0000 C   0  0
   -1.8840    2.2120    0.0000 C   0  0
   -2.5980    2.6250    0.0000 C   0  0
   -3.3120    2.2120    0.0000 C   0  0
   -3.3120    1.3880    0.0000 C   0  0
   -2.5980    0.9750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01977

> <Synonyms>
6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine

> <Origin>
Drug

> <PreferredName>
6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine

> <Canonical_Smiles>
NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3

> <MMDid>
36563

> <Molecular_Formula>
C18H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.121512

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    1.2110   -1.5160    0.0000 C   0  0
    0.9560   -0.7310    0.0000 N   0  0
    1.4410   -0.0640    0.0000 C   0  0
    0.9560    0.6040    0.0000 N   0  3
    1.2110    1.3890    0.0000 C   0  0
    0.1710    0.3490    0.0000 C   0  0
   -0.5430    0.7620    0.0000 C   0  0
   -0.5430    1.5860    0.0000 O   0  0
   -1.2580    0.3490    0.0000 N   0  0
   -1.2580   -0.4760    0.0000 C   0  0
   -1.9720   -0.8880    0.0000 N   0  0
   -0.5430   -0.8880    0.0000 N   0  0
    0.1710   -0.4760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01978

> <Synonyms>
7,9-Dimethylguanine

> <Origin>
Drug

> <PreferredName>
7,9-Dimethylguanine

> <Canonical_Smiles>
C[n+]1cn(C)c2nc(N)nc(O)c12

> <MMDid>
36564

> <Molecular_Formula>
C7H10N5O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
180.089084

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    1.0210   -0.4120    0.0000 N   0  0
    0.3060   -0.8250    0.0000 C   0  0
   -0.4080   -0.4120    0.0000 C   0  0
   -0.4080    0.4120    0.0000 C   0  0
    0.3060    0.8250    0.0000 C   0  0
    0.3060    1.6500    0.0000 C   0  0
   -0.4080    2.0620    0.0000 C   0  0
   -0.4080    2.8880    0.0000 I   0  0
   -1.1230    1.6500    0.0000 C   0  0
   -1.1230    0.8250    0.0000 C   0  0
    0.3060   -1.6500    0.0000 C   0  0
   -0.4080   -2.0620    0.0000 O   0  0
    1.0210   -2.0620    0.0000 N   0  0
    1.0210   -2.8880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01980

> <Synonyms>
Para-Iodo-D-Phenylalanine Hydroxamic Acid

> <Origin>
Drug

> <PreferredName>
Para-Iodo-D-Phenylalanine Hydroxamic Acid

> <Canonical_Smiles>
NC(Cc1ccc(I)cc1)C(=O)NO

> <MMDid>
36565

> <Molecular_Formula>
C9H11IN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.986521

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
   -1.6330    0.0230    0.0000 O   0  0
   -0.9080   -0.3950    0.0000 C   0  0
   -0.8090   -1.4100    0.0000 O   0  0
    0.0510   -1.7620    0.0000 C   0  0
    0.9200   -1.6010    0.0000 C   0  0
    0.9950   -0.7810    0.0000 O   0  0
    0.2740   -0.4740    0.0000 C   0  0
   -0.2980   -1.2350    0.0000 C   0  0
   -1.2540   -1.0540    0.0000 O   0  0
   -0.2550    0.1600    0.0000 C   0  0
   -0.1270    1.1080    0.0000 O   0  0
    0.5420    1.7220    0.0000 S   0  0
    0.1740    2.4850    0.0000 O   0  0
    1.0360    1.0420    0.0000 O   0  0
    1.2920    2.1720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01981

> <Synonyms>
3,6-Anhydro-D-Galactose-2-Sulfate

> <Origin>
Drug

> <PreferredName>
3,6-Anhydro-D-Galactose-2-Sulfate

> <Canonical_Smiles>
OC1OC2COC(C2O)C1OS(=O)(=O)O

> <MMDid>
36566

> <Molecular_Formula>
C6H10O8S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.009641

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    1.6270    0.8870    0.0000 N   0  0
    1.5100    0.0710    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    0.0950    0.2750    0.0000 C   0  0
   -0.6710   -0.0310    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -2.0850    0.1730    0.0000 B   0  5
   -1.7790   -0.5930    0.0000 O   0  0
   -2.3910    0.9390    0.0000 O   0  0
   -2.8510   -0.1340    0.0000 O   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
M  CHG  1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01983

> <Synonyms>
2(S)-Amino-6-Boronohexanoic Acid

> <Origin>
Drug

> <PreferredName>
2(S)-Amino-6-Boronohexanoic Acid

> <Canonical_Smiles>
NC(CCCC[B-](O)(O)O)C(=O)O

> <MMDid>
36567

> <Molecular_Formula>
C6H15BNO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
191.107412

$$$$

  SciTegic01210910592D

 55 57  0  0  1  0            999 V2000
   -2.8500    1.9670    0.0000 N   0  0
   -2.1360    2.3800    0.0000 C   0  0
   -2.1360    3.2040    0.0000 N   0  0
   -1.4210    1.9670    0.0000 N   0  0
   -1.4210    1.1420    0.0000 C   0  0
   -0.7070    0.7300    0.0000 C   0  0
   -0.7070   -0.0960    0.0000 C   0  0
    0.0080   -0.5080    0.0000 C   0  0
    0.7220   -0.0960    0.0000 N   0  0
    0.7220    0.7300    0.0000 C   0  0
    0.0080    1.1420    0.0000 O   0  0
    1.4360    1.1420    0.0000 C   0  0
    2.1510    0.7300    0.0000 O   0  0
    1.4360    1.9670    0.0000 C   0  0
    0.7220    2.3800    0.0000 C   0  0
    0.7220    3.2040    0.0000 C   0  0
    1.4360    3.6170    0.0000 C   0  0
    1.4360    4.4420    0.0000 C   0  0
    0.7220    4.8540    0.0000 C   0  0
    0.0080    4.4420    0.0000 C   0  0
    0.0080    3.6170    0.0000 C   0  0
    2.1510    2.3800    0.0000 N   0  0
    2.1510    3.2040    0.0000 C   0  0
    1.7380    3.9190    0.0000 O   0  0
    2.8650    3.6170    0.0000 O   0  0
    2.8650    4.4420    0.0000 C   0  0
    3.5800    4.8540    0.0000 C   0  0
    4.2940    4.4420    0.0000 C   0  0
    5.0090    4.8540    0.0000 C   0  0
    5.0090    5.6800    0.0000 C   0  0
    4.2940    6.0920    0.0000 C   0  0
    3.5800    5.6800    0.0000 C   0  0
    0.0080   -1.3330    0.0000 C   0  0
    0.7220   -1.7460    0.0000 O   0  0
   -0.7070   -1.7460    0.0000 N   0  0
   -0.7070   -2.5700    0.0000 C   0  0
    0.0080   -2.9830    0.0000 C   0  0
    0.0080   -3.8080    0.0000 C   0  0
    0.7220   -4.2200    0.0000 C   0  0
    1.4360   -3.8080    0.0000 O   0  0
    0.7220   -5.0460    0.0000 O   0  0
   -1.4210   -2.9830    0.0000 C   0  0
   -2.1360   -2.5700    0.0000 O   0  0
   -1.4210   -3.8080    0.0000 N   0  0
   -2.1360   -4.2200    0.0000 C   0  0
   -2.1360   -5.0460    0.0000 C   0  0
   -2.8500   -5.4580    0.0000 C   0  0
   -3.5650   -5.0460    0.0000 C   0  0
   -4.2790   -5.4580    0.0000 C   0  0
   -4.2790   -6.2830    0.0000 C   0  0
   -3.5650   -6.6960    0.0000 C   0  0
   -2.8500   -6.2830    0.0000 C   0  0
   -2.8500   -3.8080    0.0000 C   0  0
   -2.8500   -2.9830    0.0000 O   0  0
   -3.5650   -4.2200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 42  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 53  1  0
 46 47  1  0
 47 48  1  0
 47 52  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 54  1  0
 53 55  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01984

> <Synonyms>
4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-4-(1-Carboxy-2-Cyclohexyl-Ethylcarbamoyl)-Butyric Acid

> <Origin>
Drug

> <PreferredName>
4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-4-(1-Carboxy-2-Cyclohexyl-Ethylcarbamoyl)-Butyric Acid

> <Canonical_Smiles>
NC(=N)NCCCC(NC(=O)C(=O)C(CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(CC3CCCCC3)C(=O)O

> <MMDid>
36568

> <Molecular_Formula>
C38H57N7O10

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
7

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
771.416693

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   -2.2320   -0.9150    0.0000 C   0  0
   -2.2850   -0.0920    0.0000 C   0  0
   -3.0250    0.2740    0.0000 O   0  0
   -1.5980    0.3660    0.0000 N   0  0
   -0.8590    0.0000    0.0000 C   0  0
   -0.1720    0.4570    0.0000 C   0  0
    0.5670    0.0920    0.0000 C   0  0
    1.2540    0.5490    0.0000 C   0  0
    1.9930    0.1830    0.0000 N   0  0
    2.6800    0.6400    0.0000 C   0  0
    2.6270    1.4640    0.0000 N   0  0
    3.4190    0.2740    0.0000 N   0  0
   -0.8060   -0.8230    0.0000 C   0  0
   -0.0670   -1.1890    0.0000 O   0  0
   -1.4930   -1.2810    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01985

> <Synonyms>
N-Alpha-L-Acetyl-Arginine

> <Origin>
Drug

> <PreferredName>
N-Alpha-L-Acetyl-Arginine

> <Canonical_Smiles>
CC(=O)NC(CCCNC(=N)N)C(=O)O

> <MMDid>
36569

> <Molecular_Formula>
C8H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.122241

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000   -1.2830    0.0000 C   0  0
    0.0000   -0.4580    0.0000 C   0  0
    0.7140   -0.0460    0.0000 C   0  0
    1.4290   -0.4580    0.0000 N   0  0
    0.7140    0.7790    0.0000 C   0  0
    0.0000    1.1920    0.0000 C   0  0
   -0.7140    0.7790    0.0000 C   0  0
   -0.7140   -0.0460    0.0000 C   0  0
   -1.4290   -0.4580    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01986

> <Synonyms>
3-Fluoro-2-Methyl-Aniline

> <Origin>
Drug

> <PreferredName>
3-Fluoro-2-Methyl-Aniline

> <Canonical_Smiles>
Cc1c(N)cccc1F

> <MMDid>
36570

> <Molecular_Formula>
C7H8FN

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.0640772

$$$$

  SciTegic01210910592D

 35 40  0  0  1  0            999 V2000
    7.1960   -1.7500    0.0000 N   0  0
    5.4640   -2.7500    0.0000 N   0  0
    8.9280   -1.7500    0.0000 N   0  0
    9.7940   -1.2500    0.0000 N   0  0
    8.9280    3.2500    0.0000 N   0  0
    5.4640   -1.7500    0.0000 C   0  0  2  0  0  0
    6.3300   -1.2500    0.0000 C   0  0
    7.1960   -2.7500    0.0000 C   0  0
    6.3300   -3.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    8.0620   -1.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    8.0620   -0.2500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    8.9280    0.2500    0.0000 C   0  0
    9.7940   -0.2500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
   10.6600    0.2500    0.0000 C   0  0
    8.9280    1.2500    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
   11.5260   -0.2500    0.0000 C   0  0
   10.6600    1.2500    0.0000 C   0  0
   12.3920    0.2500    0.0000 C   0  0
   12.3920    1.2500    0.0000 C   0  0
    8.0620    1.7500    0.0000 C   0  0
    9.7940    1.7500    0.0000 C   0  0
   11.5260    1.7500    0.0000 C   0  0
   13.2860   -0.2850    0.0000 C   0  0
   13.2860    1.7850    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
    9.7940    2.7500    0.0000 C   0  0
   14.1920    0.2290    0.0000 C   0  0
   14.1920    1.2710    0.0000 C   0  0
  1  7  1  0
  1  8  1  0
  1 11  1  0
  2  6  1  0
  2  9  1  0
  3  4  2  0
  3 11  1  0
  4 17  1  0
  5 32  2  0
  5 33  1  0
  6  7  1  0
  6 10  1  1
  8  9  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 12 15  1  0
 13 16  1  0
 14 18  1  0
 15 19  2  0
 16 17  2  0
 16 21  1  0
 17 20  1  0
 18 22  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
 21 27  2  0
 21 28  1  0
 23 25  1  0
 24 29  2  0
 25 26  2  0
 25 30  1  0
 26 29  1  0
 26 31  1  0
 27 32  1  0
 28 33  2  0
 30 34  2  0
 31 35  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01988

> <Synonyms>
6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine

> <Origin>
Drug

> <PreferredName>
6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine

> <Canonical_Smiles>
C([C@H]1CN(CCN1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4)c6ccccc6

> <MMDid>
36571

> <Molecular_Formula>
C30H27N5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.226645

$$$$

  SciTegic01210910592D

 52 55  0  0  1  0            999 V2000
    3.2680   -5.8500    0.0000 C   0  0
    3.5230   -5.0660    0.0000 O   0  0
    2.9710   -4.4530    0.0000 C   0  0
    2.1640   -4.6240    0.0000 O   0  0
    3.2260   -3.6680    0.0000 C   0  0
    4.0110   -3.4130    0.0000 C   0  0
    4.0110   -2.5880    0.0000 C   0  0
    3.2260   -2.3330    0.0000 C   0  0
    2.7410   -3.0010    0.0000 N   0  0
    1.9160   -3.0010    0.0000 C   0  0
    1.5040   -3.7150    0.0000 O   0  0
    1.5040   -2.2860    0.0000 C   0  0
    1.9160   -1.5720    0.0000 C   0  0
    0.6790   -2.2860    0.0000 N   0  0
    0.2660   -1.5720    0.0000 P   0  0
   -0.4480   -1.9840    0.0000 O   0  0
    0.9810   -1.1590    0.0000 O   0  0
   -0.1460   -0.8570    0.0000 C   0  0
   -0.9710   -0.8570    0.0000 C   0  0
   -1.3840   -1.5720    0.0000 C   0  0
   -2.2090   -1.5720    0.0000 C   0  0
   -2.6210   -2.2860    0.0000 C   0  0
   -2.2090   -3.0010    0.0000 C   0  0
   -1.3840   -3.0010    0.0000 C   0  0
   -0.9710   -2.2860    0.0000 C   0  0
    0.2660   -0.1430    0.0000 N   0  0
   -0.1460    0.5720    0.0000 C   0  0
   -0.9710    0.5720    0.0000 O   0  0
    0.2660    1.2860    0.0000 C   0  0
    1.0910    1.2860    0.0000 C   0  0
    1.5040    2.0010    0.0000 C   0  0
    2.3290    2.0010    0.0000 C   0  0
    2.7410    2.7150    0.0000 C   0  0
    3.5660    2.7150    0.0000 N   0  3
   -0.1460    2.0010    0.0000 N   0  0
    0.2660    2.7150    0.0000 C   0  0
    1.0910    2.7150    0.0000 O   0  0
   -0.1460    3.4300    0.0000 C   0  0
    0.1890    4.1830    0.0000 C   0  0
   -0.4240    4.7350    0.0000 C   0  0
   -1.1380    4.3230    0.0000 C   0  0
   -0.9670    3.5160    0.0000 N   0  0
   -1.5190    2.9030    0.0000 C   0  0
   -1.2640    2.1180    0.0000 O   0  0
   -2.3260    3.0740    0.0000 O   0  0
   -2.8780    2.4610    0.0000 C   0  0
   -3.6850    2.6330    0.0000 C   0  0
   -3.9400    3.4170    0.0000 C   0  0
   -4.7470    3.5890    0.0000 C   0  0
   -5.2990    2.9760    0.0000 C   0  0
   -5.0440    2.1910    0.0000 C   0  0
   -4.2370    2.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 42  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 52  2  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
M  CHG  1  34   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01989

> <Synonyms>
Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome

> <Origin>
Drug

> <PreferredName>
Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome

> <Canonical_Smiles>
COC(=O)C1CCCN1C(=O)C(C)NP(=O)(O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)OCc4ccccc4

> <MMDid>
36572

> <Molecular_Formula>
C36H52N6O9P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
743.35389

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    3.4320   -4.0820    0.0000 C   0  0
    3.9840   -3.4680    0.0000 C   0  0
    4.7910   -3.6400    0.0000 C   0  0
    3.7290   -2.6840    0.0000 C   0  0
    2.9220   -2.5120    0.0000 C   0  0
    2.6670   -1.7280    0.0000 C   0  0
    1.8600   -1.5560    0.0000 C   0  0
    1.3080   -2.1690    0.0000 C   0  0
    1.6050   -0.7720    0.0000 C   0  0
    2.0900   -0.1040    0.0000 C   0  0
    1.6050    0.5630    0.0000 C   0  0
    0.8200    0.3080    0.0000 C   0  0
    0.1060    0.7210    0.0000 C   0  0
    0.1060    1.5460    0.0000 C   0  0
   -0.6090    1.9580    0.0000 C   0  0
   -1.3230    1.5460    0.0000 C   0  0
   -2.0380    1.9580    0.0000 C   0  0
   -2.7520    1.5460    0.0000 C   0  0
   -2.7520    0.7210    0.0000 C   0  0
   -2.0380    0.3080    0.0000 C   0  0
   -1.3230    0.7210    0.0000 C   0  0
   -1.3230   -0.1040    0.0000 C   0  0
   -0.6090    0.3080    0.0000 C   0  0
   -0.6090   -0.5170    0.0000 C   0  0
    0.1060   -0.9290    0.0000 C   0  0
    0.8200   -0.5170    0.0000 C   0  0
    0.7610   -1.3400    0.0000 C   0  0
   -3.4670    1.9580    0.0000 O   0  0
   -3.4670    2.7830    0.0000 S   0  0
   -4.2920    2.7830    0.0000 O   0  0
   -2.6420    2.7830    0.0000 O   0  0
   -3.4670    3.6080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 26  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 26  1  0
 13 14  1  0
 13 23  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 28  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01990

> <Synonyms>
Cholesterol-Sulfate

> <Origin>
Drug

> <PreferredName>
Cholesterol-Sulfate

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O

> <MMDid>
36573

> <Molecular_Formula>
C27H46O4S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.311681

$$$$

  SciTegic01210910592D

 30 30  0  0  1  0            999 V2000
    3.3580   -7.3010    0.0000 C   0  0
    3.3580   -6.4760    0.0000 C   0  0
    2.6440   -6.0640    0.0000 C   0  0
    2.6440   -5.2390    0.0000 C   0  0
    1.9290   -4.8260    0.0000 C   0  0
    1.9290   -4.0010    0.0000 C   0  0
    1.2150   -3.5890    0.0000 C   0  0
    1.2150   -2.7640    0.0000 C   0  0
    0.5000   -2.3510    0.0000 C   0  0
    0.5000   -1.5260    0.0000 C   0  0
   -0.2140   -1.1140    0.0000 C   0  0
   -0.2140   -0.2890    0.0000 C   0  0
   -0.9290    0.1240    0.0000 C   0  0
   -0.9290    0.9490    0.0000 C   0  0
   -0.2140    1.3610    0.0000 O   0  0
   -1.6430    1.3610    0.0000 O   0  0
   -1.6430    2.1860    0.0000 C   0  0
   -0.9290    2.5990    0.0000 C   0  0
   -0.9290    3.4240    0.0000 C   0  0
   -1.6430    3.8360    0.0000 O   0  0
   -2.3580    3.4240    0.0000 C   0  0
   -3.0720    3.8360    0.0000 C   0  0
   -3.0720    4.6610    0.0000 O   0  0
   -2.3580    2.5990    0.0000 C   0  0
   -3.0720    2.1860    0.0000 O   0  0
   -0.2140    2.1860    0.0000 C   0  0
    0.5000    2.5990    0.0000 C   0  0
    0.5000    3.4240    0.0000 O   0  0
    1.2150    2.1860    0.0000 N   0  0
    1.9290    2.5990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 24  1  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01991

> <Synonyms>
Tu-514

> <Origin>
Drug

> <PreferredName>
Tu-514

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OCC1CC(=O)NO

> <MMDid>
36574

> <Molecular_Formula>
C22H41NO7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.288304

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    0.9190   -2.1020    0.0000 C   0  0
    0.2040   -1.6890    0.0000 C   0  0
    0.2040   -0.8640    0.0000 N   0  0
    0.9190   -0.4520    0.0000 C   0  0
    0.9190    0.3730    0.0000 C   0  0
    1.6330    0.7860    0.0000 C   0  0
    2.3480    0.3730    0.0000 O   0  0
    1.6330    1.6110    0.0000 C   0  0
    2.3480    2.0230    0.0000 C   0  0
    0.9190    2.0230    0.0000 N   0  0
    0.2040    1.6110    0.0000 C   0  0
    0.2040    0.7860    0.0000 C   0  0
   -0.5100    0.3730    0.0000 C   0  0
   -1.2250    0.7860    0.0000 O   0  0
   -1.9390    0.3730    0.0000 P   0  0
   -1.5270   -0.3410    0.0000 O   0  0
   -2.3520    1.0880    0.0000 O   0  0
   -2.6540   -0.0390    0.0000 O   0  0
   -0.5100   -2.1020    0.0000 C   0  0
   -1.2250   -1.6890    0.0000 O   0  0
   -0.5100   -2.9270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB01993
DB04467

> <Synonyms>
N-(5'-Phosphopyridoxyl)-D-Alanine
Pyridoxyl-Alanine-5-Phosphate

> <Origin>
Drug
Drug

> <PreferredName>
N-(5'-Phosphopyridoxyl)-D-Alanine

> <Canonical_Smiles>
CC(NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O

> <MMDid>
36575

> <Molecular_Formula>
C11H17N2O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.07734

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
    2.1680   -2.9440    0.0000 O   0  0
    1.4530   -2.5320    0.0000 C   0  0
    1.4530   -1.7070    0.0000 C   0  0
    0.7390   -1.2940    0.0000 N   0  0
    0.7390   -0.4690    0.0000 C   0  0
    1.4530   -0.0570    0.0000 N   0  0
    1.4530    0.7680    0.0000 C   0  0
    0.7390    1.1810    0.0000 N   0  0
    0.0240    0.7680    0.0000 C   0  0
   -0.7600    1.0230    0.0000 N   0  0
   -1.0960    1.7770    0.0000 C   0  0
   -1.9160    1.8630    0.0000 C   0  0
   -2.4010    1.1960    0.0000 C   0  0
   -2.0660    0.4420    0.0000 C   0  0
   -1.2450    0.3560    0.0000 C   0  0
   -0.7600   -0.3120    0.0000 N   0  0
    0.0240   -0.0570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01994

> <Synonyms>
2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol

> <Origin>
Drug

> <PreferredName>
2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol

> <Canonical_Smiles>
OCCNc1ncnc2c1nc3ccccn23

> <MMDid>
36576

> <Molecular_Formula>
C11H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.09636

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    0.1290   -2.8210    0.0000 C   0  0
   -0.4230   -2.2080    0.0000 C   0  0
   -0.1680   -1.4240    0.0000 C   0  0
   -0.7200   -0.8100    0.0000 N   0  0
   -0.4650   -0.0260    0.0000 C   0  0
    0.3190    0.2290    0.0000 O   0  0
    0.3190    1.0540    0.0000 C   0  0
    0.9870    1.5390    0.0000 C   0  0
    1.7400    1.2040    0.0000 O   0  0
    2.4080    1.6880    0.0000 P   0  0
    1.9230    2.3560    0.0000 O   0  0
    2.8930    1.0210    0.0000 O   0  0
    3.0750    2.1730    0.0000 O   0  0
   -0.4650    1.3090    0.0000 C   0  0
   -0.7200    2.0940    0.0000 O   0  0
   -0.9500    0.6420    0.0000 C   0  0
   -1.7750    0.6420    0.0000 O   0  0
   -1.5270   -0.9820    0.0000 C   0  0
   -2.0790   -0.3690    0.0000 O   0  0
   -1.7820   -1.7670    0.0000 N   0  0
   -1.2300   -2.3800    0.0000 C   0  0
   -1.4850   -3.1640    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01995

> <Synonyms>
5-Methylcytidine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
5-Methylcytidine-5'-Monophosphate

> <Canonical_Smiles>
CC1=CN(C2OC(COP(=O)(O)O)C(O)C2O)C(=O)N=C1N

> <MMDid>
36577

> <Molecular_Formula>
C10H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.067504

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4140    0.0000 C   0  0
    0.0000   -0.5890    0.0000 C   0  0
    0.7140   -0.1770    0.0000 C   0  0
    0.7140    0.6480    0.0000 C   0  0
    0.0000    1.0610    0.0000 C   0  0
   -0.7140    0.6480    0.0000 N   0  0
   -0.7140   -0.1770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01996

> <Synonyms>
3-Methylpyridine

> <Origin>
Drug

> <PreferredName>
3-Methylpyridine

> <Canonical_Smiles>
Cc1cccnc1

> <MMDid>
36578

> <Molecular_Formula>
C6H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.057849

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
   -0.4480   -5.6710    0.0000 C   0  0
   -0.1930   -4.8860    0.0000 C   0  0
   -0.7450   -4.2730    0.0000 C   0  0
   -0.4900   -3.4890    0.0000 C   0  0
   -1.0420   -2.8760    0.0000 C   0  0
   -0.7870   -2.0910    0.0000 C   0  0
   -1.3390   -1.4780    0.0000 C   0  0
   -1.0840   -0.6930    0.0000 C   0  0
   -0.2770   -0.5220    0.0000 O   0  0
   -1.6360   -0.0800    0.0000 C   0  0
   -1.3810    0.7040    0.0000 C   0  0
   -0.5960    0.9590    0.0000 O   0  0
   -0.5960    1.7840    0.0000 C   0  0
   -0.1020    2.4450    0.0000 C   0  0
    0.7170    2.3470    0.0000 O   0  0
    0.1840    2.0500    0.0000 O   0  0
    0.8050    1.5070    0.0000 C   0  0
    0.6450    0.6980    0.0000 O   0  0
    1.2660    0.1540    0.0000 C   0  0
    1.1060   -0.6550    0.0000 C   0  0
    0.3250   -0.9210    0.0000 O   0  0
    2.0470    0.4200    0.0000 C   0  0
    2.6680   -0.1230    0.0000 O   0  0
    2.2070    1.2300    0.0000 C   0  0
    2.9880    1.4960    0.0000 O   0  0
    1.5860    1.7730    0.0000 C   0  0
    1.7460    2.5820    0.0000 O   0  0
   -1.3810    2.0390    0.0000 C   0  0
   -1.6360    2.8240    0.0000 O   0  0
   -1.8660    1.3720    0.0000 C   0  0
   -2.6910    1.3720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 13 28  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01998

> <Synonyms>
2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol

> <Origin>
Drug

> <PreferredName>
2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol

> <Canonical_Smiles>
CCCCCCCC(O)CC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <MMDid>
36579

> <Molecular_Formula>
C20H38O11

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.241415

$$$$

  SciTegic01210910592D

 64 72  0  0  0  0            999 V2000
    4.2130   -3.8580    0.0000 O   0  0
    3.4980   -4.3270    0.0000 S   0  0
    2.9120   -4.9530    0.0000 O   0  0
    4.0430   -4.9860    0.0000 O   0  5
    2.9570   -3.6400    0.0000 C   0  0
    3.1260   -2.7950    0.0000 C   0  0
    2.6220   -2.1280    0.0000 C   0  0
    2.2220   -1.7720    0.0000 C   0  0
    1.5810   -3.1240    0.0000 C   0  0
    2.1110   -3.7640    0.0000 C   0  0
    1.3970   -1.7720    0.0000 C   0  0
    1.1600    0.6950    0.0000 C   0  0
    0.1590   -1.0570    0.0000 N   0  0
    1.9850   -0.7340    0.0000 C   0  0
    1.5510    1.2590    0.0000 C   0  0
    2.2770    1.7420    0.0000 C   0  0
    3.0650    1.4060    0.0000 C   0  0
    3.8220    1.7760    0.0000 C   0  0
    3.9700    2.6240    0.0000 C   0  0
    3.1670    2.9350    0.0000 C   0  0
    2.3960    2.5920    0.0000 C   0  0
    4.7010    3.1140    0.0000 S   0  0
    4.3290    3.8860    0.0000 O   0  0
    5.2620    2.4690    0.0000 O   0  0
    5.4140    3.5940    0.0000 O   0  5
    0.6740    1.3720    0.0000 C   0  0
    0.7970    2.2170    0.0000 N   0  0
   -0.0510    2.0580    0.0000 C   0  0
   -0.9750    1.6140    0.0000 C   0  0
   -1.3250    0.7770    0.0000 C   0  0
   -2.1770    0.7580    0.0000 N   0  0
   -2.0130   -0.0670    0.0000 C   0  0
   -2.2200   -0.6560    0.0000 C   0  0
   -1.3960   -0.1260    0.0000 C   0  0
   -1.6730   -1.0130    0.0000 C   0  0
   -1.0880   -1.6990    0.0000 C   0  0
   -0.9180   -2.5380    0.0000 C   0  0
   -0.2030   -2.9740    0.0000 C   0  0
    0.9840   -2.4860    0.0000 C   0  0
   -0.2290   -1.5880    0.0000 N   0  0
   -2.3010   -1.6670    0.0000 C   0  0
   -3.1350   -1.4550    0.0000 C   0  0
   -3.9140   -1.7460    0.0000 C   0  0
   -3.8580   -2.6000    0.0000 C   0  0
   -3.0890   -2.9770    0.0000 C   0  0
   -2.3880   -2.5230    0.0000 C   0  0
   -4.5830   -3.0760    0.0000 S   0  0
   -4.1820   -3.8330    0.0000 O   0  0
   -5.1250   -2.4130    0.0000 O   0  0
   -5.2900   -3.5480    0.0000 O   0  5
   -1.6810    2.1870    0.0000 C   0  0
   -1.5140    3.0350    0.0000 C   0  0
   -1.6860    3.8520    0.0000 C   0  0
   -2.5380    3.9240    0.0000 C   0  0
   -2.8540    3.1220    0.0000 C   0  0
   -2.5320    2.3370    0.0000 C   0  0
   -2.9770    4.6820    0.0000 S   0  0
   -3.7460    4.3080    0.0000 O   0  0
   -2.3150    5.2260    0.0000 O   0  0
   -3.4430    5.3970    0.0000 O   0  5
   -0.6920    2.2570    0.0000 C   0  0
   -0.1960    1.4320    0.0000 C   0  0
    1.1600   -0.7340    0.0000 C   0  0
    0.7480   -0.0200    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 39  1  0
 12 13  1  0
 12 64  1  0
 13 14  1  0
 14 15  2  0
 14 63  1  0
 15 16  1  0
 15 26  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 26 27  2  0
 26 62  1  0
 27 28  1  0
 28 29  2  0
 28 61  1  0
 29 30  1  0
 29 51  1  0
 30 31  1  0
 30 34  2  0
 31 32  1  0
 32 33  2  0
 32 35  1  0
 33 34  1  0
 35 36  2  0
 35 41  1  0
 36 37  1  0
 36 40  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 41 46  2  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 44 47  1  0
 45 46  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
 51 52  1  0
 51 56  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 54 57  1  0
 55 56  1  0
 57 58  2  0
 57 59  2  0
 57 60  1  0
 61 62  2  0
 63 64  2  0
M  CHG  4   4  -1  25  -1  50  -1  60  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB01999

> <Synonyms>
5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine

> <Origin>
Drug

> <PreferredName>
5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine

> <Canonical_Smiles>
[O-]S(=O)(=O)c1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(cc4)S(=O)(=O)[O-])c5ccc([nH]5)c(c6ccc(cc6)S(=O)(=O)[O-])c7ccc(n7)c(c8C=Cc2[nH]8)c9ccc(cc9)S(=O)(=O)[O-]

> <MMDid>
36580

> <Molecular_Formula>
C44H26N4O12S4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
930.040814

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    1.1840   -2.4050    0.0000 N   0  0
    0.4690   -1.9920    0.0000 C   0  0
    0.4690   -1.1670    0.0000 N   0  0
   -0.2450   -0.7550    0.0000 C   0  0
    0.1670   -0.0400    0.0000 N   0  0
   -0.9600   -1.1670    0.0000 C   0  0
   -1.6740   -0.7550    0.0000 C   0  0
   -1.6740    0.0700    0.0000 S   0  0
   -0.9600    0.4830    0.0000 C   0  0
   -0.2450    0.0700    0.0000 C   0  0
    0.4690    0.4830    0.0000 C   0  0
    0.4690    1.3080    0.0000 C   0  0
   -0.2450    1.7200    0.0000 C   0  0
   -0.9600    1.3080    0.0000 C   0  0
    1.1840    1.7200    0.0000 N   0  0
    1.8980    1.3080    0.0000 C   0  0
    2.6130    1.7200    0.0000 C   0  0
    2.6130    2.5450    0.0000 O   0  0
    1.8980    2.9580    0.0000 C   0  0
    1.1840    2.5450    0.0000 C   0  0
   -2.3880   -1.1670    0.0000 C   0  0
   -2.3880   -1.9920    0.0000 C   0  0
   -1.6740   -2.4050    0.0000 C   0  0
   -0.9600   -1.9920    0.0000 C   0  0
   -0.2450   -2.4050    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 25  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 24  2  0
  7  8  1  0
  7 21  2  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02001

> <Synonyms>
5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine

> <Origin>
Drug

> <PreferredName>
5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine

> <Canonical_Smiles>
Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1

> <MMDid>
36581

> <Molecular_Formula>
C18H19N5OS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.131031

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.8250    0.7140    0.0000 N   0  0
    0.4120    0.0000    0.0000 C   0  0
    0.8250   -0.7140    0.0000 C   0  0
   -0.4120    0.0000    0.0000 C   0  0
   -0.8250   -0.7140    0.0000 N   0  0
   -0.8250    0.7140    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02002

> <Synonyms>
2-Aminoprop-2-Enamide

> <Origin>
Drug

> <PreferredName>
2-Aminoprop-2-Enamide

> <Canonical_Smiles>
NC(=C)C(=O)N

> <MMDid>
36582

> <Molecular_Formula>
C3H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.048013

$$$$

  SciTegic01210910592D

 30 36  0  0  0  0            999 V2000
   -2.4200   -1.3310    0.0000 C   0  0
   -2.4250   -0.5090    0.0000 C   0  0
   -1.7200   -0.1180    0.0000 C   0  5
   -0.9820   -0.5110    0.0000 N   0  3
   -0.9820   -1.3240    0.0000 C   0  0
   -1.7050   -1.7420    0.0000 C   0  0
   -0.1910   -1.5870    0.0000 C   0  0
    0.1470   -2.3480    0.0000 C   0  0
    0.9650   -2.4380    0.0000 C   0  0
    1.4550   -1.7750    0.0000 C   0  0
    1.1160   -1.0400    0.0000 C   0  5
    0.2950   -0.9300    0.0000 N   0  3
   -0.1610   -0.2000    0.0000 Ru  0  2
    0.2240    0.5800    0.0000 N   0  0
    1.0890    0.3720    0.0000 C   0  0
    1.4930    0.9300    0.0000 C   0  0
    0.9720    1.7150    0.0000 N   0  0
    0.2680    1.4810    0.0000 C   0  0
    0.6740    0.0740    0.0000 N   0  3
    1.4810   -0.2950    0.0000 C   0  5
    2.1930    0.1210    0.0000 C   0  0
    2.2030    0.9350    0.0000 C   0  0
    1.5020    1.3960    0.0000 C   0  0
    0.6830    0.9080    0.0000 C   0  0
   -0.2220    1.1310    0.0000 C   0  0
   -0.5440    1.9290    0.0000 C   0  0
   -1.3530    2.0340    0.0000 C   0  0
   -1.8530    1.3910    0.0000 C   0  0
   -1.5270    0.6430    0.0000 C   0  5
   -0.6760    0.5060    0.0000 N   0  3
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 13 30  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  CHG  8   3  -1   4   1  11  -1  12   1  13   2  19   1  20  -1  29  -1
M  CHG  1  30   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02003
DB03871

> <Synonyms>
Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii)
Lambda-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii)

> <Origin>
Drug
Drug

> <PreferredName>
Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii)

> <Canonical_Smiles>
c1c[c-][n+]2c(c1)c3ccc[c-][n+]3[Ru+2]24([n+]5[c-]cccc5c6ccc[c-][n+]46)n7ccnc7

> <MMDid>
36583

> <Molecular_Formula>
C23H15N6Ru

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
1

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
471.044515

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    2.6460   -2.4750    0.0000 C   0  0
    1.9320   -2.0620    0.0000 O   0  0
    1.9320   -1.2380    0.0000 C   0  0
    2.6460   -0.8250    0.0000 C   0  0
    2.6460    0.0000    0.0000 C   0  0
    3.3610    0.4120    0.0000 O   0  0
    4.0750    0.0000    0.0000 C   0  0
    1.9320    0.4120    0.0000 C   0  0
    1.2170    0.0000    0.0000 C   0  0
    1.2170   -0.8250    0.0000 C   0  0
    0.5030    0.4120    0.0000 C   0  0
    0.5030    1.2380    0.0000 N   0  0
   -0.2120    1.6500    0.0000 C   0  0
   -0.2120    2.4750    0.0000 N   0  0
   -0.9260    1.2380    0.0000 C   0  0
   -1.6410    1.6500    0.0000 C   0  0
   -1.6410    2.4750    0.0000 N   0  0
   -0.9260    0.4120    0.0000 C   0  0
   -0.2120    0.0000    0.0000 N   0  0
   -1.6410    0.0000    0.0000 C   0  0
   -2.3550    0.4120    0.0000 C   0  0
   -3.0700    0.0000    0.0000 C   0  0
   -3.0700   -0.8250    0.0000 C   0  0
   -3.7840   -1.2380    0.0000 Cl  0  0
   -2.3550   -1.2380    0.0000 C   0  0
   -1.6410   -0.8250    0.0000 C   0  0
   -0.9260   -1.2380    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 19  2  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 18  2  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02004

> <Synonyms>
5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine

> <Origin>
Drug

> <PreferredName>
5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine

> <Canonical_Smiles>
COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl

> <MMDid>
36584

> <Molecular_Formula>
C19H18Cl2N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.08068142

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    1.9760   -0.0200    0.0000 C   0  0
    1.2180   -0.3480    0.0000 C   0  0
    0.5560    0.1430    0.0000 C   0  0
   -0.2010   -0.1840    0.0000 C   0  0
   -0.2960   -1.0040    0.0000 O   0  0
   -0.8640    0.3070    0.0000 C   0  0
   -0.7690    1.1270    0.0000 O   0  0
   -1.6210   -0.0200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02005

> <Synonyms>
2-Oxo-3-Pentenoic Acid

> <Origin>
Drug

> <PreferredName>
2-Oxo-3-Pentenoic Acid

> <Canonical_Smiles>
C\C=C\C(=O)C(=O)O

> <MMDid>
36585

> <Molecular_Formula>
C5H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.031695

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
    1.8830    0.6400    0.0000 O   0  0
    1.7000   -0.1640    0.0000 O   0  0
    0.9120   -0.4080    0.0000 C   0  0
    1.7000   -0.6520    0.0000 C   0  0
    2.3050   -0.0910    0.0000 C   0  0
    3.0930   -0.3350    0.0000 C   0  0
    3.6980    0.2260    0.0000 C   0  0
    3.5150    1.0300    0.0000 C   0  0
    4.1200    1.5910    0.0000 Br  0  0
    2.7270    1.2740    0.0000 C   0  0
    2.1220    0.7130    0.0000 C   0  0
    0.4270    0.2590    0.0000 N   0  0
   -0.3580    0.0040    0.0000 C   0  0
   -1.0720    0.4170    0.0000 C   0  0
   -1.0720    1.2420    0.0000 C   0  0
   -0.3580    1.6540    0.0000 C   0  0
    0.3560    1.2420    0.0000 C   0  0
    1.0710    1.6540    0.0000 C   0  0
    1.0710    2.4800    0.0000 C   0  0
    0.3560    2.8920    0.0000 C   0  0
   -0.3580    2.4800    0.0000 C   0  0
   -1.7870    0.0040    0.0000 N   0  0
   -1.7870   -0.8200    0.0000 C   0  0
   -1.0720   -1.2330    0.0000 C   0  0
   -0.3580   -0.8200    0.0000 N   0  0
    0.4270   -1.0760    0.0000 C   0  0
    0.6820   -1.8600    0.0000 O   0  0
   -2.5010   -1.2330    0.0000 C   0  0
   -3.2160   -0.8200    0.0000 C   0  0
   -3.9300   -1.2330    0.0000 C   0  0
   -3.9300   -2.0580    0.0000 C   0  0
   -4.6450   -2.4700    0.0000 O   0  0
   -3.2160   -2.4700    0.0000 C   0  0
   -2.5010   -2.0580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  3 26  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 13 25  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 28 34  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02006

> <Synonyms>
Br-Coeleneterazine

> <Origin>
Drug

> <PreferredName>
Br-Coeleneterazine

> <Canonical_Smiles>
OOC1(Cc2ccc(Br)cc2)N=C3C(Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5

> <MMDid>
36586

> <Molecular_Formula>
C26H22BrN3O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.0793696

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
   -0.6710   -3.7780    0.0000 C   0  0
    0.0440   -3.3660    0.0000 C   0  0
    0.0440   -2.5410    0.0000 C   0  0
    0.7580   -2.1280    0.0000 C   0  0
    0.7580   -1.3030    0.0000 N   0  0
    1.4730   -0.8910    0.0000 C   0  0
    2.1870   -1.3030    0.0000 O   0  0
    1.4730   -0.0660    0.0000 N   0  0
    2.1870    0.3470    0.0000 C   0  0
    2.9020   -0.0660    0.0000 C   0  0
    2.9020   -0.8910    0.0000 C   0  0
    3.6160   -1.3030    0.0000 C   0  0
    4.3300   -0.8910    0.0000 C   0  0
    4.3300   -0.0660    0.0000 C   0  0
    3.6160    0.3470    0.0000 C   0  0
    3.6160    1.1720    0.0000 F   0  0
    0.7580    0.3470    0.0000 C   0  0
    0.7580    1.1720    0.0000 O   0  0
    0.0440   -0.0660    0.0000 C   0  0
   -0.7410    0.1890    0.0000 N   0  0
   -1.2260   -0.4780    0.0000 C   0  0
   -2.0510   -0.4780    0.0000 C   0  0
   -2.4630    0.2360    0.0000 C   0  0
   -2.0510    0.9510    0.0000 C   0  0
   -2.4630    1.6650    0.0000 C   0  0
   -3.2880    1.6650    0.0000 C   0  0
   -3.7010    2.3800    0.0000 N   0  0
   -3.2880    3.0940    0.0000 C   0  0
   -2.4630    3.0940    0.0000 C   0  0
   -3.7010    3.8080    0.0000 O   0  0
   -3.7010    0.9510    0.0000 C   0  0
   -3.2880    0.2360    0.0000 C   0  0
   -0.7410   -1.1460    0.0000 N   0  0
    0.0440   -0.8910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 34  2  0
 20 21  2  0
 21 22  1  0
 21 33  1  0
 22 23  1  0
 23 24  1  0
 23 32  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02008

> <Synonyms>
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

> <Origin>
Drug

> <PreferredName>
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

> <Canonical_Smiles>
CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3nc(Cc4ccc(NC(=O)C)cc4)[nH]c13

> <MMDid>
36587

> <Molecular_Formula>
C25H26FN5O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.2019682

$$$$

  SciTegic01210910592D

 48 53  0  0  1  0            999 V2000
   -2.8310   -2.8200    0.0000 C   0  0
   -2.6590   -2.0130    0.0000 C   0  0
   -2.4880   -1.2060    0.0000 C   0  0
   -3.4660   -1.8420    0.0000 C   0  0
   -1.8520   -2.1850    0.0000 N   0  0
   -1.3000   -1.5720    0.0000 C   0  0
   -1.5550   -0.7870    0.0000 O   0  0
   -0.4930   -1.7430    0.0000 C   0  0
   -0.2380   -2.5280    0.0000 C   0  0
    0.5690   -2.6990    0.0000 N   0  0
    1.1210   -2.0860    0.0000 C   0  0
    0.8660   -1.3020    0.0000 C   0  0
    0.0590   -1.1300    0.0000 N   0  0
   -0.1960   -0.3450    0.0000 C   0  0
    0.3560    0.2680    0.0000 C   0  0
    1.1630    0.0960    0.0000 O   0  0
    0.1010    1.0520    0.0000 C   0  0
    0.6530    1.6650    0.0000 C   0  0
    1.4600    1.4940    0.0000 C   0  0
    2.0120    2.1070    0.0000 C   0  0
    2.8190    1.9350    0.0000 C   0  0
    3.3710    2.5480    0.0000 C   0  0
    3.1160    3.3330    0.0000 C   0  0
    2.3090    3.5050    0.0000 C   0  0
    1.7570    2.8920    0.0000 C   0  0
    0.3980    2.4500    0.0000 C   0  0
   -0.4090    2.6220    0.0000 O   0  0
    0.9500    3.0630    0.0000 N   0  0
    0.6950    3.8480    0.0000 C   0  0
    1.1800    4.5150    0.0000 C   0  0
    2.0050    4.5150    0.0000 O   0  0
    0.6950    5.1830    0.0000 C   0  0
   -0.0890    4.9280    0.0000 C   0  0
   -0.8040    5.3400    0.0000 C   0  0
   -1.5180    4.9280    0.0000 C   0  0
   -1.5180    4.1030    0.0000 C   0  0
   -0.8040    3.6900    0.0000 C   0  0
   -0.0890    4.1030    0.0000 C   0  0
    0.8240   -3.4840    0.0000 C   0  0
    0.2720   -4.0970    0.0000 C   0  0
   -0.5490   -4.0110    0.0000 O   0  0
   -0.8840   -4.7640    0.0000 C   0  0
   -1.6690   -5.0190    0.0000 C   0  0
   -1.8400   -5.8260    0.0000 C   0  0
   -1.2270   -6.3780    0.0000 C   0  0
   -0.4430   -6.1230    0.0000 C   0  0
   -0.2710   -5.3160    0.0000 C   0  0
    0.4430   -4.9040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 39  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 38  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 38  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 48  2  0
 41 42  1  0
 42 43  1  0
 42 47  2  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02009

> <Synonyms>
L-756,423

> <Origin>
Drug

> <PreferredName>
L-756,423

> <Canonical_Smiles>
CC(C)(C)NC(=O)C1CN(Cc2oc3ccccc3c2)CCN1CC(O)CC(Cc4ccccc4)C(=O)NC5C(O)Cc6ccccc56

> <MMDid>
36588

> <Molecular_Formula>
C39H48N4O5

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.362471

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    2.3950    0.8910    0.0000 N   0  0
    2.3010    0.0720    0.0000 C   0  0
    1.5440   -0.2560    0.0000 C   0  0
    0.8810    0.2360    0.0000 C   0  0
    0.1240   -0.0920    0.0000 C   0  0
   -0.5380    0.4000    0.0000 N   0  0
   -1.2950    0.0720    0.0000 C   0  0
   -1.3900   -0.7480    0.0000 O   0  0
   -1.9580    0.5630    0.0000 C   0  0
   -2.7150    0.2360    0.0000 P   0  0
   -2.3870   -0.5220    0.0000 O   0  0
   -3.0430    0.9930    0.0000 O   0  0
   -3.4720   -0.0920    0.0000 O   0  0
    2.9630   -0.4200    0.0000 C   0  0
    2.8690   -1.2400    0.0000 O   0  0
    3.7200   -0.0920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02011

> <Synonyms>
N-(Phosphonoacetyl)-L-Ornithine

> <Origin>
Drug

> <PreferredName>
N-(Phosphonoacetyl)-L-Ornithine

> <Canonical_Smiles>
NC(CCCNC(=O)CP(=O)(O)O)C(=O)O

> <MMDid>
36589

> <Molecular_Formula>
C7H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.066775

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
   -1.6970   -0.5610    0.0000 Fe  0  0
   -1.1250    0.0330    0.0000 O   0  0
   -0.3240   -0.1650    0.0000 Fe  0  0
    0.2480    0.4290    0.0000 N   0  0
    1.0490    0.2310    0.0000 N   0  3
    1.8500    0.0330    0.0000 N   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
M  CHG  2   5   1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02013

> <Synonyms>
Monoazido-Mu-Oxo-Diiron

> <Origin>
Drug

> <PreferredName>
Monoazido-Mu-Oxo-Diiron

> <Canonical_Smiles>
[N-]=[N+]=N[Fe]O[Fe]

> <MMDid>
36590

> <Molecular_Formula>
Fe2N3O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
2

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.8833666

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
   -1.2710    0.0630    0.0000 C   0  0
   -1.5260   -0.7220    0.0000 O   0  0
   -2.3320   -0.8930    0.0000 C   0  0
   -2.8840   -0.2800    0.0000 O   0  0
   -2.5870   -1.6780    0.0000 C   0  0
   -3.3940   -1.8500    0.0000 C   0  0
   -3.9460   -1.2360    0.0000 O   0  0
   -3.6490   -2.6340    0.0000 C   0  0
   -3.0970   -3.2470    0.0000 C   0  0
   -2.2900   -3.0760    0.0000 C   0  0
   -2.0350   -2.2910    0.0000 C   0  0
   -1.2280   -2.1200    0.0000 O   0  0
   -0.9740   -1.3350    0.0000 C   0  0
   -0.1660   -1.1630    0.0000 C   0  0
    0.0880   -0.3790    0.0000 C   0  0
    0.8950   -0.2070    0.0000 C   0  0
    1.4480   -0.8200    0.0000 C   0  0
    2.2540   -0.6490    0.0000 C   0  0
    2.5090    0.1360    0.0000 C   0  0
    3.3160    0.3070    0.0000 F   0  0
    1.9570    0.7490    0.0000 C   0  0
    1.1500    0.5770    0.0000 C   0  0
    2.2120    1.5340    0.0000 C   0  0
    2.9970    1.7880    0.0000 O   0  0
    2.9970    2.6140    0.0000 N   0  0
    2.2120    2.8680    0.0000 C   0  0
    1.7270    2.2010    0.0000 C   0  0
    1.9570    3.6530    0.0000 C   0  0
    1.1500    3.8240    0.0000 O   0  0
    2.5090    4.2660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 27  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02014

> <Synonyms>
Compound 9

> <Origin>
Drug

> <PreferredName>
Compound 9

> <Canonical_Smiles>
COC(=O)c1c(O)cccc1OC\C=C\c2ccc(F)c(c2)c3onc(c3)C(=O)O

> <MMDid>
36591

> <Molecular_Formula>
C21H16FNO7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.0910822

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    5.5600   -2.4880    0.0000 N   0  0
    4.8450   -2.0750    0.0000 C   0  0
    4.8450   -1.2500    0.0000 N   0  0
    4.1300   -0.8380    0.0000 C   0  0
    4.1300   -0.0130    0.0000 O   0  0
    3.4160   -1.2500    0.0000 C   0  0
    3.4160   -2.0750    0.0000 C   0  0
    2.7020   -2.4880    0.0000 N   0  0
    1.9870   -2.0750    0.0000 C   0  0
    1.9870   -1.2500    0.0000 C   0  0
    2.7020   -0.8380    0.0000 N   0  0
    1.2730   -0.8380    0.0000 C   0  0
    0.5580   -1.2500    0.0000 N   0  0
   -0.1560   -0.8380    0.0000 C   0  0
   -0.1560   -0.0130    0.0000 C   0  0
   -0.8710    0.4000    0.0000 C   0  0
   -1.5850   -0.0130    0.0000 C   0  0
   -1.5850   -0.8380    0.0000 C   0  0
   -0.8710   -1.2500    0.0000 C   0  0
   -2.3000    0.4000    0.0000 C   0  0
   -3.0140   -0.0130    0.0000 O   0  0
   -2.3000    1.2250    0.0000 N   0  0
   -3.0140    1.6370    0.0000 C   0  0
   -3.0140    2.4620    0.0000 C   0  0
   -3.7290    2.8750    0.0000 C   0  0
   -3.7290    3.7000    0.0000 C   0  0
   -3.0140    4.1120    0.0000 O   0  0
   -4.4430    4.1120    0.0000 O   0  0
   -3.7290    1.2250    0.0000 C   0  0
   -3.7290    0.4000    0.0000 O   0  0
   -4.4430    1.6370    0.0000 O   0  0
    4.1300   -2.4880    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 32  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  7 32  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02015

> <Synonyms>
Dihydrofolic Acid

> <Origin>
Drug

> <PreferredName>
Dihydrofolic Acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N1

> <MMDid>
36592

> <Molecular_Formula>
C19H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.155333

$$$$

  SciTegic01210910592D

 28 29  0  0  0  0            999 V2000
    2.3480   -4.1540    0.0000 C   0  0
    1.6330   -4.5670    0.0000 N   0  0
    0.9190   -4.1540    0.0000 C   0  0
    0.9190   -3.3300    0.0000 C   0  0
    0.2040   -2.9170    0.0000 C   0  0
    0.2040   -2.0920    0.0000 C   0  0
   -0.5100   -1.6800    0.0000 C   0  0
   -0.5100   -0.8540    0.0000 C   0  0
   -1.2250   -0.4420    0.0000 O   0  0
   -1.2250    0.3830    0.0000 C   0  0
   -0.5100    0.7960    0.0000 C   0  0
   -0.5100    1.6200    0.0000 C   0  0
   -1.2250    2.0330    0.0000 C   0  0
   -1.9390    1.6200    0.0000 C   0  0
   -2.6540    2.0330    0.0000 F   0  0
   -1.9390    0.7960    0.0000 C   0  0
   -1.2250    2.8580    0.0000 C   0  0
   -1.9390    3.2700    0.0000 O   0  0
   -0.5100    3.2700    0.0000 C   0  0
    0.2040    2.8580    0.0000 C   0  0
    0.9190    3.2700    0.0000 C   0  0
    0.9190    4.0960    0.0000 C   0  0
    1.6330    4.5080    0.0000 Br  0  0
    0.2040    4.5080    0.0000 C   0  0
   -0.5100    4.0960    0.0000 C   0  0
    1.6330   -5.3920    0.0000 C   0  0
    2.3480   -5.8040    0.0000 C   0  0
    2.3480   -6.6300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02016

> <Synonyms>
R048-8071

> <Origin>
Drug

> <PreferredName>
R048-8071

> <Canonical_Smiles>
CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)CC=C

> <MMDid>
36593

> <Molecular_Formula>
C23H27BrFNO2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.1209198

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    3.0160   -1.6130    0.0000 O   0  0
    2.3020   -2.0250    0.0000 C   0  0
    1.5880   -1.6130    0.0000 C   0  0
    1.5880   -0.7880    0.0000 O   0  0
    0.8730   -0.3750    0.0000 C   0  0
    0.8730    0.4500    0.0000 O   0  0
    0.1590    0.8620    0.0000 C   0  0
    0.1590    1.6870    0.0000 C   0  0
    0.8730    2.1000    0.0000 O   0  0
   -0.5560    2.1000    0.0000 C   0  0
   -0.5560    2.9250    0.0000 O   0  0
   -1.2700    1.6870    0.0000 C   0  0
   -2.0550    1.9420    0.0000 N   0  0
   -2.5400    1.2750    0.0000 C   0  0
   -2.0550    0.6080    0.0000 C   0  0
   -1.2700    0.8620    0.0000 N   0  0
   -0.5560    0.4500    0.0000 C   0  0
   -0.5560   -0.3750    0.0000 C   0  0
   -1.2700   -0.7880    0.0000 O   0  0
    0.1590   -0.7880    0.0000 C   0  0
   -0.2540   -0.0730    0.0000 O   0  0
    0.1590   -1.6130    0.0000 C   0  0
   -0.5560   -2.0250    0.0000 O   0  0
    0.8730   -2.0250    0.0000 C   0  0
    0.8730   -2.8500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  7 17  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 16  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02017

> <Synonyms>
Imidazole-Derived Cellobiose

> <Origin>
Drug

> <PreferredName>
Imidazole-Derived Cellobiose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O

> <MMDid>
36594

> <Molecular_Formula>
C14H22N2O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.132533

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   -1.0000   -2.6680    0.0000 N   0  0
   -0.2860   -2.2550    0.0000 C   0  0
    0.4290   -2.6680    0.0000 N   0  0
   -0.2860   -1.4300    0.0000 C   0  0
    0.4290   -1.0180    0.0000 C   0  0
    0.4290   -0.1920    0.0000 C   0  0
   -0.2860    0.2200    0.0000 C   0  0
   -0.2860    1.0450    0.0000 C   0  0
    0.4290    1.4580    0.0000 C   0  0
    1.1430    1.0450    0.0000 O   0  0
    0.4290    2.2820    0.0000 C   0  0
   -0.2860    2.6950    0.0000 O   0  0
    1.1430    2.6950    0.0000 O   0  0
   -1.0000   -0.1920    0.0000 C   0  0
   -1.0000   -1.0180    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 15  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02018

> <Synonyms>
Amido Phenyl Pyruvic Acid

> <Origin>
Drug

> <PreferredName>
Amido Phenyl Pyruvic Acid

> <Canonical_Smiles>
NC(=N)c1ccc(CC(=O)C(=O)O)cc1

> <MMDid>
36595

> <Molecular_Formula>
C10H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.069143

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    2.8920    0.7270    0.0000 O   0  0
    2.8920   -0.0980    0.0000 C   0  0
    3.6060   -0.5110    0.0000 O   0  0
    2.1770   -0.5110    0.0000 C   0  0
    1.4630   -0.0980    0.0000 C   0  0
    1.4630    0.7270    0.0000 C   0  0
    0.7480    1.1390    0.0000 C   0  0
    0.0340    0.7270    0.0000 C   0  0
   -0.6800    1.1390    0.0000 C   0  0
   -1.3950    0.7270    0.0000 C   0  0
   -2.1090    1.1390    0.0000 C   0  0
   -2.8240    0.7270    0.0000 C   0  0
   -2.8240   -0.0980    0.0000 C   0  0
   -2.1090   -0.5110    0.0000 C   0  0
   -2.1090   -1.3360    0.0000 O   0  0
   -1.3950   -0.0980    0.0000 C   0  0
   -0.6800   -0.5110    0.0000 C   0  0
   -0.6800   -1.3360    0.0000 O   0  0
    0.0340   -0.0980    0.0000 C   0  0
    0.7480   -0.5110    0.0000 C   0  0
    0.7480   -1.3360    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 20  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 19  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02019

> <Synonyms>
Acetyl Dithranol

> <Origin>
Drug

> <PreferredName>
Acetyl Dithranol

> <Canonical_Smiles>
OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O

> <MMDid>
36596

> <Molecular_Formula>
C16H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.068475

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    2.1060   -0.2600    0.0000 O   0  0
    2.1060    0.5640    0.0000 C   0  0
    2.8200    0.9770    0.0000 O   0  0
    1.3910    0.9770    0.0000 C   0  0
    0.6770    0.5640    0.0000 N   0  0
   -0.0380    0.9770    0.0000 C   0  0
   -0.0380    1.8020    0.0000 O   0  0
   -0.7520    0.5640    0.0000 C   0  0
   -1.4660    0.9770    0.0000 C   0  0
   -2.1810    0.5640    0.0000 C   0  0
   -2.1810   -0.2600    0.0000 C   0  0
   -1.4660   -0.6730    0.0000 C   0  0
   -1.4660   -1.4980    0.0000 C   0  0
   -0.7520   -1.9100    0.0000 C   0  0
   -0.0380   -1.4980    0.0000 C   0  0
   -0.0380   -0.6730    0.0000 C   0  0
    0.6770   -0.2600    0.0000 C   0  0
    1.3910   -0.6730    0.0000 O   0  0
   -0.7520   -0.2600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 19  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 19  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 19  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02020

> <Synonyms>
Alrestatin

> <Origin>
Drug

> <PreferredName>
Alrestatin

> <Canonical_Smiles>
OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23

> <MMDid>
36597

> <Molecular_Formula>
C14H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.053159

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    1.7090   -2.0890    0.0000 N   0  0
    1.7090   -1.2640    0.0000 C   0  0
    2.4230   -0.8510    0.0000 O   0  0
    0.9940   -0.8510    0.0000 C   0  0
    0.9940   -0.0260    0.0000 C   0  0
    0.2800    0.3860    0.0000 C   0  0
    0.9470    0.8710    0.0000 N   0  0
    0.6920    1.6560    0.0000 C   0  0
    1.1770    2.3230    0.0000 O   0  0
   -0.1330    1.6560    0.0000 N   0  0
   -0.3880    0.8710    0.0000 C   0  0
   -1.2120    0.8280    0.0000 O   0  0
   -0.4350   -0.0260    0.0000 C   0  0
   -1.1490    0.3860    0.0000 C   0  0
   -1.8640   -0.0260    0.0000 C   0  0
   -2.5780    0.3860    0.0000 F   0  0
   -1.8640   -0.8510    0.0000 C   0  0
   -1.1490   -1.2640    0.0000 C   0  0
   -0.4350   -0.8510    0.0000 C   0  0
    0.2800   -1.2640    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  6 13  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02021
DB02101

> <Synonyms>
Fidarestat
Fidarestat(Stereoisomer)

> <Origin>
Drug
Drug

> <PreferredName>
Fidarestat

> <Canonical_Smiles>
NC(=O)C1CC2(NC(=O)NC2=O)c3cc(F)ccc3O1

> <MMDid>
36598

> <Molecular_Formula>
C12H10FN3O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.0655352

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
   -2.6750   -0.8920    0.0000 N   0  0
   -1.9600   -1.3040    0.0000 C   0  0
   -1.2460   -0.8920    0.0000 N   0  0
   -0.5320   -1.3040    0.0000 C   0  0
   -0.5320   -2.1300    0.0000 C   0  0
    0.2530   -2.3840    0.0000 N   0  0
    0.7380   -1.7170    0.0000 C   0  0
    1.5630   -1.7170    0.0000 O   0  0
    0.2530   -1.0500    0.0000 N   0  0
    0.5080   -0.2650    0.0000 C   0  0
    1.2930   -0.0100    0.0000 C   0  0
    1.2930    0.8150    0.0000 C   0  0
    1.9600    1.3000    0.0000 O   0  0
    0.5080    1.0700    0.0000 C   0  0
    0.2530    1.8550    0.0000 C   0  0
    0.8050    2.4680    0.0000 O   0  0
    0.5500    3.2520    0.0000 P   0  0
   -0.2340    2.9970    0.0000 O   0  0
    1.3350    3.5070    0.0000 O   0  0
    0.2950    4.0370    0.0000 O   0  0
    0.0230    0.4020    0.0000 O   0  0
   -1.2460   -2.5420    0.0000 C   0  0
   -1.2460   -3.3670    0.0000 O   0  0
   -1.9600   -2.1300    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 22 23  2  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02023

> <Synonyms>
8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate

> <Canonical_Smiles>
NC1=NC2=C(NC(=O)N2C3CC(O)C(COP(=O)(O)O)O3)C(=O)N1

> <MMDid>
36599

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   -2.1150   -1.3340    0.0000 C   0  0
   -2.8110   -0.8900    0.0000 C   0  0
   -3.5430   -1.2710    0.0000 C   0  0
   -2.7740   -0.0660    0.0000 C   0  0
   -2.0420    0.3140    0.0000 N   0  0
   -1.3470   -0.1290    0.0000 C   0  0
   -1.3830   -0.9540    0.0000 O   0  0
   -0.6150    0.2510    0.0000 C   0  0
   -0.5780    1.0750    0.0000 C   0  0
   -1.2740    1.5190    0.0000 S   0  0
    0.0810   -0.1930    0.0000 N   0  0
    0.8130    0.1880    0.0000 C   0  0
    0.8500    1.0120    0.0000 O   0  0
    1.5080   -0.2560    0.0000 C   0  0
    2.2400    0.1240    0.0000 C   0  0
    2.9360   -0.3200    0.0000 C   0  0
    3.6680    0.0610    0.0000 C   0  0
    3.7050    0.8850    0.0000 N   0  0
    4.3630   -0.3830    0.0000 C   0  0
    4.3270   -1.2070    0.0000 O   0  0
    5.0960   -0.0030    0.0000 O   0  0
   -3.4700    0.3780    0.0000 C   0  0
   -3.4330    1.2020    0.0000 O   0  0
   -4.2020   -0.0030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 22  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02025

> <Synonyms>
L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine

> <Origin>
Drug

> <PreferredName>
L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine

> <Canonical_Smiles>
CC(C)C(NC(=O)C(CS)NC(=O)CCCC(N)C(=O)O)C(=O)O

> <MMDid>
36600

> <Molecular_Formula>
C14H25N3O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.146408

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    0.9490    2.2370    0.0000 C   0  0
    0.3970    1.6240    0.0000 N   0  0
   -0.4100    1.7950    0.0000 C   0  0
   -0.6640    2.5800    0.0000 C   0  0
   -0.1800    3.2480    0.0000 C   0  0
   -0.6640    3.9150    0.0000 O   0  0
   -1.4490    3.6600    0.0000 C   0  0
   -2.1640    4.0720    0.0000 N   0  0
   -2.8780    3.6600    0.0000 C   0  0
   -3.5930    4.0720    0.0000 N   0  0
   -2.8780    2.8350    0.0000 N   0  0
   -2.1640    2.4220    0.0000 C   0  0
   -2.1640    1.5980    0.0000 N   0  0
   -1.4490    2.8350    0.0000 C   0  0
    0.6520    0.8390    0.0000 C   0  0
    0.1000    0.2260    0.0000 C   0  0
    0.3550   -0.5580    0.0000 C   0  0
    1.1620   -0.7300    0.0000 C   0  0
    1.7140   -0.1170    0.0000 C   0  0
    1.4590    0.6680    0.0000 C   0  0
    1.4170   -1.5150    0.0000 C   0  0
    2.2240   -1.6860    0.0000 O   0  0
    0.8650   -2.1280    0.0000 N   0  0
    1.1200   -2.9120    0.0000 C   0  0
    0.5680   -3.5250    0.0000 C   0  0
    0.8230   -4.3100    0.0000 C   0  0
    0.2710   -4.9230    0.0000 C   0  0
   -0.5360   -4.7520    0.0000 O   0  0
    0.5260   -5.7080    0.0000 O   0  0
    1.9270   -3.0840    0.0000 C   0  0
    2.4790   -2.4710    0.0000 O   0  0
    2.1820   -3.8680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  2  0
  4 14  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02026

> <Synonyms>
Furo[2,3d]Pyrimidine Antifolate

> <Origin>
Drug

> <PreferredName>
Furo[2,3d]Pyrimidine Antifolate

> <Canonical_Smiles>
CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
36601

> <Molecular_Formula>
C20H22N6O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.160084

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    4.9610   -0.0750    0.0000 N   0  0
    4.2290   -0.4550    0.0000 C   0  0
    3.5330   -0.0110    0.0000 C   0  0
    2.8010   -0.3920    0.0000 N   0  0
    2.1060    0.0520    0.0000 C   0  0
    1.3740   -0.3280    0.0000 C   0  0
    1.3370   -1.1520    0.0000 N   0  0
    0.6780    0.1160    0.0000 C   0  0
   -0.0540   -0.2650    0.0000 C   0  0
   -0.7490    0.1790    0.0000 C   0  0
   -1.4810   -0.2010    0.0000 N   0  0
   -2.1770    0.2420    0.0000 C   0  0
   -2.1400    1.0670    0.0000 N   0  0
   -2.9090   -0.1380    0.0000 N   0  0
   -3.6040    0.3060    0.0000 N   0  3
   -3.5680    1.1300    0.0000 O   0  5
   -4.3360   -0.0750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  CHG  2  15   1  16  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02027

> <Synonyms>
N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine

> <Origin>
Drug

> <PreferredName>
N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine

> <Canonical_Smiles>
NCCNCC(N)CCCNC(=N)N[N+](=O)[O-]

> <MMDid>
36602

> <Molecular_Formula>
C8H21N7O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.175673

$$$$

  SciTegic01210910592D

 29 29  0  0  1  0            999 V2000
   -3.5480   -2.3040    0.0000 O   0  0
   -2.8330   -1.8920    0.0000 C   0  0
   -2.1190   -2.3040    0.0000 C   0  0
   -2.1190   -3.1290    0.0000 O   0  0
   -1.4040   -1.8920    0.0000 C   0  0
   -0.6900   -2.3040    0.0000 O   0  0
    0.0250   -1.8920    0.0000 P   0  0
    0.4370   -2.6060    0.0000 O   0  0
   -0.3880   -1.1770    0.0000 O   0  0
    0.7390   -1.4790    0.0000 O   0  0
    0.7390   -0.6540    0.0000 C   0  0
    1.4540   -0.2420    0.0000 C   0  0
    2.1680   -0.6540    0.0000 O   0  0
    1.4540    0.5830    0.0000 C   0  0
    2.1680    0.9960    0.0000 O   0  0
    0.7390    0.9960    0.0000 C   0  0
    0.7390    1.8210    0.0000 O   0  0
    1.4540    2.2330    0.0000 P   0  0
    1.0410    2.9480    0.0000 O   0  0
    1.8660    1.5190    0.0000 O   0  0
    2.1680    2.6460    0.0000 O   0  0
    0.0250    0.5830    0.0000 C   0  0
   -0.6900    0.9960    0.0000 O   0  0
   -0.6900    1.8210    0.0000 P   0  0
   -1.5150    1.8210    0.0000 O   0  0
    0.1350    1.8210    0.0000 O   0  0
   -0.6900    2.6460    0.0000 O   0  0
    0.0250   -0.2420    0.0000 C   0  0
   -0.6900   -0.6540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 28  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02028

> <Synonyms>
L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate

> <Origin>
Drug

> <PreferredName>
L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate

> <Canonical_Smiles>
OCC(=O)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

> <MMDid>
36603

> <Molecular_Formula>
C9H19O17P3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.983516

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
   -0.9250   -3.3480    0.0000 I   0  0
   -0.9250   -2.5240    0.0000 C   0  0
   -0.2100   -2.1110    0.0000 C   0  0
   -0.2100   -1.2860    0.0000 C   0  0
   -0.9250   -0.8740    0.0000 C   0  0
   -0.9250   -0.0480    0.0000 N   0  0
   -0.2100    0.3640    0.0000 C   0  0
    0.5040   -0.0480    0.0000 O   0  0
   -0.2100    1.1890    0.0000 N   0  0
    0.5040    1.6020    0.0000 C   0  0
    1.2190    1.1890    0.0000 C   0  0
    1.9330    1.6020    0.0000 C   0  0
    1.9330    2.4260    0.0000 C   0  0
    1.2190    2.8390    0.0000 C   0  0
    0.5040    2.4260    0.0000 C   0  0
   -1.6390   -1.2860    0.0000 C   0  0
   -1.6390   -2.1110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 17  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 16  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02029

> <Synonyms>
N-Cyclohexyl-N'-(4-Iodophenyl)Urea

> <Origin>
Drug

> <PreferredName>
N-Cyclohexyl-N'-(4-Iodophenyl)Urea

> <Canonical_Smiles>
Ic1ccc(NC(=O)NC2CCCCC2)cc1

> <MMDid>
36604

> <Molecular_Formula>
C13H17IN2O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.038556

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    5.4480    2.6810    0.0000 N   0  0
    4.7330    2.2690    0.0000 C   0  0
    4.0190    2.6810    0.0000 N   0  0
    3.3040    2.2690    0.0000 C   0  0
    3.3040    1.4440    0.0000 C   0  0
    2.5900    1.0310    0.0000 N   0  0
    1.8760    1.4440    0.0000 C   0  0
    1.1610    1.0310    0.0000 C   0  0
    1.1610    0.2060    0.0000 N   0  0
    0.4460   -0.2060    0.0000 C   0  0
   -0.2680    0.2060    0.0000 C   0  0
   -0.9820   -0.2060    0.0000 C   0  0
   -0.9820   -1.0310    0.0000 C   0  0
   -0.2680   -1.4440    0.0000 C   0  0
    0.4460   -1.0310    0.0000 C   0  0
   -1.6970   -1.4440    0.0000 C   0  0
   -1.6970   -2.2690    0.0000 O   0  0
   -2.4110   -1.0310    0.0000 N   0  0
   -3.1260   -1.4440    0.0000 C   0  0
   -3.8400   -1.0310    0.0000 C   0  0
   -4.5550   -1.4440    0.0000 C   0  0
   -5.2690   -1.0310    0.0000 C   0  0
   -5.2690   -0.2060    0.0000 O   0  0
   -5.9840   -1.4440    0.0000 O   0  0
   -3.1260   -2.2690    0.0000 C   0  0
   -2.4110   -2.6810    0.0000 O   0  0
   -3.8400   -2.6810    0.0000 O   0  0
    1.8760    2.2690    0.0000 C   0  0
    2.5900    2.6810    0.0000 N   0  0
    4.0190    1.0310    0.0000 C   0  0
    4.0190    0.2060    0.0000 O   0  0
    4.7330    1.4440    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 32  1  0
  3  4  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  7  8  1  0
  7 28  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 25  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02031

> <Synonyms>
(6s)-5,6,7,8-Tetrahydrofolate

> <Origin>
Drug

> <PreferredName>
(6s)-5,6,7,8-Tetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(NC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
36605

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -1.0770   -1.2050    0.0000 C   0  0
   -1.1600   -0.3840    0.0000 C   0  0
   -1.9130   -0.0460    0.0000 C   0  0
   -2.5820   -0.5280    0.0000 S   0  0
   -0.4910    0.0980    0.0000 C   0  0
   -0.5740    0.9190    0.0000 O   0  0
    0.2610   -0.2400    0.0000 N   0  0
    0.4300   -1.0480    0.0000 C   0  0
    1.2500   -1.1370    0.0000 C   0  0
    1.5880   -0.3850    0.0000 C   0  0
    0.9780    0.1690    0.0000 C   0  0
    1.0670    0.9900    0.0000 C   0  0
    0.4010    1.4770    0.0000 O   0  0
    1.8220    1.3220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02032

> <Synonyms>
1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid

> <Canonical_Smiles>
CC(CS)C(=O)N1CCCC1C(=O)O

> <MMDid>
36606

> <Molecular_Formula>
C9H15NO3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.077265

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
   -1.1630    0.3810    0.0000 O   0  0
   -1.0410    1.1760    0.0000 C   0  0
   -0.3270    1.5680    0.0000 C   0  0
    0.3870    1.1560    0.0000 C   0  0
    1.1020    1.5680    0.0000 C   0  0
    1.9270    1.5680    0.0000 C   0  0
    1.5140    2.2830    0.0000 C   0  0
    0.4040    0.3410    0.0000 C   0  0
   -0.2230   -0.1420    0.0000 C   0  0
   -0.3440   -0.9170    0.0000 C   0  0
    0.3600   -1.2640    0.0000 C   0  0
    1.0910   -0.9030    0.0000 C   0  0
    1.8160   -1.2740    0.0000 N   0  0
    1.8290   -2.1440    0.0000 S   0  0
    2.6960   -2.1440    0.0000 O   0  0
    0.9700   -2.2070    0.0000 O   0  0
    1.8170   -3.0150    0.0000 C   0  0
    1.0930   -3.3860    0.0000 C   0  0
    1.1020   -4.2060    0.0000 C   0  0
    1.8160   -4.6190    0.0000 C   0  0
    2.5310   -4.2060    0.0000 C   0  0
    2.5390   -3.3860    0.0000 C   0  0
    1.1020   -0.0820    0.0000 C   0  0
   -0.3270    2.3940    0.0000 C   0  0
    0.3870    2.8060    0.0000 O   0  0
   -1.0420    2.8060    0.0000 O   0  0
   -1.7560    2.3940    0.0000 C   0  0
   -1.7560    1.5680    0.0000 C   0  0
   -2.3400    0.9850    0.0000 C   0  0
   -3.1640    0.9850    0.0000 C   0  0
   -3.7480    1.5680    0.0000 C   0  0
   -3.7480    2.3940    0.0000 C   0  0
   -3.1640    2.9770    0.0000 C   0  0
   -2.3400    2.9770    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 34  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02033

> <Synonyms>
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide

> <Origin>
Drug

> <PreferredName>
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide

> <Canonical_Smiles>
OC1=C(C(C2CC2)c3cccc(NS(=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5

> <MMDid>
36607

> <Molecular_Formula>
C27H29NO5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.176645

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
    0.7950   -1.3920    0.0000 O   0  0
    0.7950   -0.5660    0.0000 C   0  0
    1.5100   -0.1540    0.0000 C   0  0
    1.5100    0.6710    0.0000 C   0  0
    0.7950    1.0840    0.0000 C   0  0
    0.0810    0.6710    0.0000 N   0  0
   -0.7040    0.9260    0.0000 C   0  0
   -1.1890    0.2580    0.0000 C   0  0
   -2.0140    0.2580    0.0000 O   0  0
   -0.7040   -0.4090    0.0000 C   0  0
   -0.9590   -1.1940    0.0000 O   0  0
    0.0810   -0.1540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02034

> <Synonyms>
Swainsonine

> <Origin>
Drug

> <PreferredName>
Swainsonine

> <Canonical_Smiles>
OC1CCCN2CC(O)C(O)C12

> <MMDid>
36608

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    6.6000    0.3690    0.0000 C   0  0
    5.9000   -0.0680    0.0000 C   0  0
    5.1720    0.3200    0.0000 C   0  0
    4.4720   -0.1160    0.0000 C   0  0
    3.7440    0.2720    0.0000 C   0  0
    3.0440   -0.1650    0.0000 C   0  0
    2.3160    0.2230    0.0000 C   0  0
    1.6160   -0.2130    0.0000 C   0  0
    0.8880    0.1750    0.0000 C   0  0
    0.1880   -0.2620    0.0000 C   0  0
   -0.5400    0.1260    0.0000 C   0  0
   -1.2400   -0.3100    0.0000 C   0  0
   -1.9690    0.0780    0.0000 C   0  0
   -2.6690   -0.3590    0.0000 C   0  0
   -3.3970    0.0290    0.0000 C   0  0
   -4.0970   -0.4070    0.0000 C   0  0
   -4.8250   -0.0190    0.0000 S   0  0
   -5.2130   -0.7480    0.0000 F   0  0
   -4.4370    0.7090    0.0000 O   0  0
   -5.5530    0.3690    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02035

> <Synonyms>
1-Hexadecylsulfonyl Fluoride

> <Origin>
Drug

> <PreferredName>
1-Hexadecylsulfonyl Fluoride

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCS(=O)(=O)F

> <MMDid>
36609

> <Molecular_Formula>
C16H33FO2S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.2185292

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    2.0090    2.3460    0.0000 O   0  0
    2.0090    1.5210    0.0000 N   0  0
    1.2950    1.1090    0.0000 C   0  0
    0.5800    1.5210    0.0000 O   0  0
    1.2950    0.2840    0.0000 C   0  0
    0.5800   -0.1290    0.0000 C   0  0
   -0.1340    0.2840    0.0000 S   0  0
   -0.8480   -0.1290    0.0000 C   0  0
   -1.5630    0.2840    0.0000 C   0  0
   -2.2770   -0.1290    0.0000 C   0  0
   -2.2770   -0.9540    0.0000 C   0  0
   -1.5630   -1.3660    0.0000 C   0  0
   -0.8480   -0.9540    0.0000 C   0  0
   -0.1340   -1.3660    0.0000 N   0  0
    0.5800   -0.9540    0.0000 C   0  0
    1.2950   -1.3660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02036

> <Synonyms>
2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide

> <Origin>
Drug

> <PreferredName>
2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide

> <Canonical_Smiles>
ONC(=O)CC1Sc2ccccc2NC1=O

> <MMDid>
36610

> <Molecular_Formula>
C10H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.041214

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000   -1.8150    0.0000 N   0  0
    0.0000   -0.9900    0.0000 C   0  0
    0.7140   -0.5780    0.0000 N   0  0
    0.7140    0.2480    0.0000 C   0  0
    1.4290    0.6600    0.0000 O   0  0
    0.0000    0.6600    0.0000 C   0  0
    0.0000    1.4850    0.0000 N   0  0
   -0.7140    0.2480    0.0000 C   0  0
   -1.4290    0.6600    0.0000 O   0  0
   -0.7140   -0.5780    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02037

> <Synonyms>
2,4-Diamino-4,6-Dihydroxypyrimidine

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-4,6-Dihydroxypyrimidine

> <Canonical_Smiles>
Nc1nc(O)c(N)c(O)n1

> <MMDid>
36611

> <Molecular_Formula>
C4H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.049076

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -2.3080   -1.5380    0.0000 C   0  0
   -1.5020   -1.3670    0.0000 C   0  0
   -0.9500   -1.9800    0.0000 N   0  0
   -0.1420   -1.8080    0.0000 C   0  0
    0.1120   -1.0240    0.0000 C   0  0
    0.9190   -0.8520    0.0000 C   0  0
    1.4720   -1.4650    0.0000 O   0  0
    2.2780   -1.2940    0.0000 P   0  0
    2.1070   -0.4870    0.0000 O   0  0
    2.4500   -2.1010    0.0000 O   0  0
    3.0850   -1.1220    0.0000 O   0  0
   -0.4400   -0.4100    0.0000 C   0  0
   -0.1850    0.3740    0.0000 C   0  0
   -0.7370    0.9870    0.0000 N   0  0
   -0.4820    1.7720    0.0000 C   0  0
    0.3030    2.0270    0.0000 C   0  0
    0.3030    2.8520    0.0000 O   0  0
   -0.4820    3.1070    0.0000 N   0  0
   -0.9670    2.4390    0.0000 C   0  0
   -1.7920    2.4390    0.0000 O   0  0
   -1.2470   -0.5820    0.0000 C   0  0
   -1.7990    0.0310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  1  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB02038
DB03579
DB03787

> <Synonyms>
D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate
Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate
L-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate

> <Origin>
Drug
Drug
Drug

> <PreferredName>
D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNC2CONC2=O)c1O

> <MMDid>
36612

> <Molecular_Formula>
C11H16N3O7P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.072589

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    1.5000    0.9490    0.0000 C   0  0
    1.5000    0.1240    0.0000 C   0  0
    2.2150   -0.2890    0.0000 O   0  0
    0.7860   -0.2890    0.0000 S   0  0
    0.0710    0.1240    0.0000 C   0  0
   -0.6430   -0.2890    0.0000 C   0  0
   -0.6430   -1.1140    0.0000 N   0  0
   -1.3580    0.1240    0.0000 C   0  0
   -1.3580    0.9490    0.0000 O   0  0
   -2.0720   -0.2890    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02039

> <Synonyms>
S-Acetyl-Cysteine

> <Origin>
Drug

> <PreferredName>
S-Acetyl-Cysteine

> <Canonical_Smiles>
CC(=O)SCC(N)C(=O)O

> <MMDid>
36613

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    2.0880   -0.7620    0.0000 N   0  0
    1.3740   -0.3490    0.0000 C   0  0
    1.3740    0.4760    0.0000 C   0  0
    0.6600    0.8880    0.0000 C   0  0
   -0.0550    0.4760    0.0000 C   0  0
   -0.7690    0.8880    0.0000 C   0  0
   -0.7690    1.7140    0.0000 O   0  0
   -1.4840    0.4760    0.0000 N   0  0
   -1.4840   -0.3490    0.0000 N   0  0
   -0.7690   -0.7620    0.0000 C   0  0
   -0.7690   -1.5860    0.0000 O   0  0
   -0.0550   -0.3490    0.0000 C   0  0
    0.6600   -0.7620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02041

> <Synonyms>
4-Aminophthalhydrazide

> <Origin>
Drug

> <PreferredName>
4-Aminophthalhydrazide

> <Canonical_Smiles>
Nc1ccc2C(=O)NNC(=O)c2c1

> <MMDid>
36614

> <Molecular_Formula>
C8H7N3O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.053827

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    5.7160    0.1940    0.0000 C   0  0
    5.0010   -0.2180    0.0000 O   0  0
    4.2870    0.1940    0.0000 C   0  0
    3.5720   -0.2180    0.0000 C   0  0
    2.8580    0.1940    0.0000 O   0  0
    2.1430   -0.2180    0.0000 C   0  0
    1.4290    0.1940    0.0000 C   0  0
    0.7140   -0.2180    0.0000 O   0  0
    0.0000    0.1940    0.0000 C   0  0
   -0.7140   -0.2180    0.0000 C   0  0
   -1.4290    0.1940    0.0000 O   0  0
   -2.1430   -0.2180    0.0000 C   0  0
   -2.8580    0.1940    0.0000 C   0  0
   -3.5720   -0.2180    0.0000 O   0  0
   -4.2870    0.1940    0.0000 C   0  0
   -5.0010   -0.2180    0.0000 C   0  0
   -5.7160    0.1940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02042

> <Synonyms>
2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol

> <Origin>
Drug

> <PreferredName>
2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol

> <Canonical_Smiles>
COCCOCCOCCOCCOCCO

> <MMDid>
36615

> <Molecular_Formula>
C11H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.15729

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0
    0.7140   -2.0620    0.0000 C   0  0
    1.4290   -2.4750    0.0000 N   0  0
    0.7140   -1.2380    0.0000 N   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    0.7140    1.2380    0.0000 C   0  0
    0.0000    1.6500    0.0000 C   0  0
   -0.7140    1.2380    0.0000 C   0  0
   -1.4290    1.6500    0.0000 C   0  0
   -1.4290    2.4750    0.0000 N   0  0
   -0.7140    0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02044

> <Synonyms>
N-(3-(Aminomethyl)Benzyl)Acetamidine

> <Origin>
Drug

> <PreferredName>
N-(3-(Aminomethyl)Benzyl)Acetamidine

> <Canonical_Smiles>
CC(=N)NCc1cccc(CN)c1

> <MMDid>
36616

> <Molecular_Formula>
C10H15N3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.126597

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.9160   -2.7140    0.0000 C   0  0
    1.4680   -2.1010    0.0000 C   0  0
    2.2750   -2.2720    0.0000 C   0  0
    1.2130   -1.3160    0.0000 C   0  0
    0.4060   -1.1450    0.0000 C   0  0
   -0.1460   -1.7580    0.0000 N   0  0
    0.1090   -2.5420    0.0000 C   0  0
    0.7220   -3.0940    0.0000 O   0  0
   -0.4430   -3.1560    0.0000 C   0  0
   -1.2640   -3.0690    0.0000 O   0  0
   -1.5990   -3.8230    0.0000 C   0  0
   -0.9860   -4.3750    0.0000 C   0  0
   -0.2720   -3.9620    0.0000 C   0  0
    0.1510   -0.3600    0.0000 C   0  0
   -0.6560   -0.1880    0.0000 O   0  0
    0.7030    0.2530    0.0000 N   0  0
    0.4480    1.0380    0.0000 C   0  0
    1.0000    1.6510    0.0000 C   0  0
    0.7450    2.4350    0.0000 C   0  0
    1.2300    3.1030    0.0000 C   0  0
    0.7450    3.7700    0.0000 N   0  0
   -0.0390    3.5150    0.0000 C   0  0
   -0.7540    3.9280    0.0000 C   0  0
   -1.4680    3.5150    0.0000 C   0  0
   -1.4680    2.6900    0.0000 C   0  0
   -0.7540    2.2780    0.0000 C   0  0
   -0.0390    2.6900    0.0000 C   0  0
   -0.3590    1.2090    0.0000 P   0  0
   -0.5300    0.4020    0.0000 O   0  0
   -0.1870    2.0160    0.0000 O   0  0
   -1.1660    1.3810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 28  1  0
 18 19  1  0
 19 20  2  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02046

> <Synonyms>
N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid

> <Canonical_Smiles>
CC(C)CC(NC(=O)c1occc1)C(=O)NC(Cc2c[nH]c3ccccc23)P(=O)(O)O

> <MMDid>
36617

> <Molecular_Formula>
C21H26N3O6P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.155924

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
   -0.8410   -2.3290    0.0000 C   0  0
   -0.1260   -1.9170    0.0000 C   0  0
    0.5880   -2.3290    0.0000 C   0  0
    1.3030   -1.9170    0.0000 O   0  0
    0.5880   -3.1540    0.0000 O   0  0
   -0.1260   -1.0920    0.0000 C   0  0
    0.5880   -0.6790    0.0000 C   0  0
    0.5880    0.1460    0.0000 C   0  0
   -0.1260    0.5580    0.0000 C   0  0
   -0.8410    0.1460    0.0000 C   0  0
   -0.8410   -0.6790    0.0000 C   0  0
   -0.1260    1.3830    0.0000 C   0  0
    0.5880    1.7960    0.0000 C   0  0
    0.5880    2.6210    0.0000 C   0  0
   -0.1260    3.0330    0.0000 C   0  0
   -0.8410    2.6210    0.0000 C   0  0
   -0.8410    1.7960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02047

> <Synonyms>
2-(1,1'-Biphenyl-4-Yl)Propanoic Acid

> <Origin>
Drug

> <PreferredName>
2-(1,1'-Biphenyl-4-Yl)Propanoic Acid

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(cc1)c2ccccc2

> <MMDid>
36618

> <Molecular_Formula>
C15H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.09938

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   -0.9390    1.1070    0.0000 N   0  0
   -0.7990    0.2940    0.0000 C   0  0
   -1.4330   -0.2340    0.0000 N   0  3
   -0.0240    0.0090    0.0000 N   0  0
    0.2000   -0.7850    0.0000 C   0  0
    1.0240   -0.8170    0.0000 N   0  0
    1.3090   -0.0430    0.0000 C   0  0
    0.6610    0.4680    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02048

> <Synonyms>
1,2,4-Triazole-Carboxamidine

> <Origin>
Drug

> <PreferredName>
1,2,4-Triazole-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])n1cncn1

> <MMDid>
36619

> <Molecular_Formula>
C3H6N5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
112.062869

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
   -1.5520    2.0620    0.0000 O   0  0
   -0.7280    2.0930    0.0000 N   0  0
   -0.2890    1.3950    0.0000 C   0  0
   -0.6740    0.6650    0.0000 O   0  0
    0.5360    1.4260    0.0000 C   0  0
    1.3240    1.6700    0.0000 C   0  0
    2.0380    2.0830    0.0000 C   0  0
    2.0380    2.9080    0.0000 C   0  0
    1.3240    3.3200    0.0000 O   0  0
    0.6100    2.9080    0.0000 C   0  0
    0.6100    2.0830    0.0000 C   0  0
    1.0800    0.8820    0.0000 S   0  0
    1.8680    0.6380    0.0000 O   0  0
    0.2920    1.1260    0.0000 O   0  0
    0.8360    0.0940    0.0000 C   0  0
    0.0320   -0.0890    0.0000 C   0  0
   -0.2120   -0.8770    0.0000 C   0  0
    0.3490   -1.4820    0.0000 C   0  0
    0.1050   -2.2710    0.0000 O   0  0
   -0.7000   -2.4540    0.0000 C   0  0
   -1.2600   -1.8480    0.0000 C   0  0
   -2.0650   -2.0310    0.0000 C   0  0
   -2.3080   -2.8190    0.0000 C   0  0
   -3.1130   -3.0020    0.0000 Cl  0  0
   -1.7480   -3.4250    0.0000 C   0  0
   -0.9430   -3.2420    0.0000 C   0  0
    1.1530   -1.3000    0.0000 C   0  0
    1.3970   -0.5110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 15 28  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 27  2  0
 19 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02049

> <Synonyms>
2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide

> <Origin>
Drug

> <PreferredName>
2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide

> <Canonical_Smiles>
ONC(=O)CC1(CCOCC1)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2

> <MMDid>
36620

> <Molecular_Formula>
C19H20ClNO6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.06998771

$$$$

  SciTegic01210910592D

 31 30  0  0  0  0            999 V2000
  -10.7170   -0.2000    0.0000 O   0  0
  -10.0030    0.2130    0.0000 C   0  0
   -9.2880   -0.2000    0.0000 C   0  0
   -8.5740    0.2130    0.0000 O   0  0
   -7.8590   -0.2000    0.0000 C   0  0
   -7.1450    0.2130    0.0000 C   0  0
   -6.4300   -0.2000    0.0000 O   0  0
   -5.7160    0.2130    0.0000 C   0  0
   -5.0010   -0.2000    0.0000 C   0  0
   -4.2870    0.2130    0.0000 O   0  0
   -3.5720   -0.2000    0.0000 C   0  0
   -2.8580    0.2130    0.0000 C   0  0
   -2.1430   -0.2000    0.0000 O   0  0
   -1.4290    0.2130    0.0000 C   0  0
   -0.7140   -0.2000    0.0000 C   0  0
    0.0000    0.2130    0.0000 O   0  0
    0.7140   -0.2000    0.0000 C   0  0
    1.4290    0.2130    0.0000 C   0  0
    2.1430   -0.2000    0.0000 O   0  0
    2.8580    0.2130    0.0000 C   0  0
    3.5720   -0.2000    0.0000 C   0  0
    4.2870    0.2130    0.0000 O   0  0
    5.0010   -0.2000    0.0000 C   0  0
    5.7160    0.2130    0.0000 C   0  0
    6.4300   -0.2000    0.0000 O   0  0
    7.1450    0.2130    0.0000 C   0  0
    7.8590   -0.2000    0.0000 C   0  0
    8.5740    0.2130    0.0000 O   0  0
    9.2880   -0.2000    0.0000 C   0  0
   10.0030    0.2130    0.0000 C   0  0
   10.7170   -0.2000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02050

> <Synonyms>
Decaethylene Glycol

> <Origin>
Drug

> <PreferredName>
Decaethylene Glycol

> <Canonical_Smiles>
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <MMDid>
36621

> <Molecular_Formula>
C20H42O11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.272715

$$$$

  SciTegic01210910592D

 46 49  0  0  1  0            999 V2000
   -4.5420   -4.0110    0.0000 O   0  5
   -3.8270   -3.5980    0.0000 N   0  3
   -3.1130   -4.0110    0.0000 O   0  0
   -3.8270   -2.7730    0.0000 C   0  0
   -3.1130   -2.3610    0.0000 C   0  0
   -3.1130   -1.5360    0.0000 C   0  0
   -3.8270   -1.1230    0.0000 C   0  0
   -3.8270   -0.2980    0.0000 O   0  0
   -3.1130    0.1140    0.0000 S   0  0
   -3.5260    0.8290    0.0000 O   0  0
   -2.7000   -0.6000    0.0000 O   0  0
   -2.3980    0.5270    0.0000 C   0  0
   -1.6840    0.1140    0.0000 C   0  0
   -0.9700    0.5270    0.0000 C   0  0
   -0.9700    1.3520    0.0000 C   0  0
   -1.6840    1.7640    0.0000 C   0  0
   -1.6840    2.5890    0.0000 C   0  0
   -0.9700    3.0020    0.0000 C   0  0
   -0.9700    3.8270    0.0000 C   0  0
   -1.6840    4.2390    0.0000 C   0  0
   -2.3980    3.8270    0.0000 C   0  0
   -2.3980    3.0020    0.0000 C   0  0
   -0.2550    0.1140    0.0000 N   0  0
    0.4590    0.5270    0.0000 C   0  0
    0.4590    1.3520    0.0000 O   0  0
    1.1740    0.1140    0.0000 C   0  0
    1.1740   -0.7110    0.0000 C   0  0
    1.8880   -1.1230    0.0000 C   0  0
    1.8880   -1.9480    0.0000 C   0  0
    2.6030   -2.3610    0.0000 C   0  0
    3.3170   -1.9480    0.0000 C   0  0
    3.3170   -1.1230    0.0000 C   0  0
    2.6030   -0.7110    0.0000 C   0  0
    1.8880    0.5270    0.0000 N   0  0
    2.6030    0.1140    0.0000 C   0  0
    2.1900   -0.6000    0.0000 O   0  0
    3.3170    0.5270    0.0000 O   0  0
    4.0320    0.1140    0.0000 C   0  0
    4.7460    0.5270    0.0000 C   0  0
    5.4610    0.1140    0.0000 C   0  0
    6.1750    0.5270    0.0000 C   0  0
    6.1750    1.3520    0.0000 C   0  0
    5.4610    1.7640    0.0000 C   0  0
    4.7460    1.3520    0.0000 C   0  0
   -4.5420   -1.5360    0.0000 C   0  0
   -4.5420   -2.3610    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 46  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 45  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 34  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 44  2  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02051

> <Synonyms>
3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester

> <Origin>
Drug

> <PreferredName>
3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(OS(=O)(=O)CCC(CCc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)cc1

> <MMDid>
36622

> <Molecular_Formula>
C34H35N3O8S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.214488

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    0.3720   -1.7050    0.0000 O   0  0
   -0.4340   -1.5340    0.0000 N   0  0
   -0.6900   -0.7490    0.0000 C   0  0
   -0.2050   -0.0810    0.0000 C   0  0
   -0.6900    0.5860    0.0000 N   0  0
   -1.4740    0.3310    0.0000 C   0  0
   -2.1890    0.7440    0.0000 C   0  0
   -2.9030    0.3310    0.0000 C   0  0
   -2.9030   -0.4940    0.0000 C   0  0
   -2.1890   -0.9060    0.0000 C   0  0
   -1.4740   -0.4940    0.0000 C   0  0
    0.6200   -0.0810    0.0000 C   0  0
    1.1050   -0.7490    0.0000 C   0  0
    0.8500   -1.5340    0.0000 O   0  0
    1.8900   -0.4940    0.0000 N   0  0
    1.8900    0.3310    0.0000 C   0  0
    2.5030    0.8830    0.0000 C   0  0
    2.3320    1.6900    0.0000 C   0  0
    1.5470    1.9450    0.0000 C   0  0
    0.9340    1.3930    0.0000 C   0  0
    1.1050    0.5860    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02052

> <Synonyms>
Indirubin-3'-Monoxime

> <Origin>
Drug

> <PreferredName>
Indirubin-3'-Monoxime

> <Canonical_Smiles>
O\N=C\1/C(=C/2\C(=O)Nc3ccccc23)/Nc4ccccc14

> <MMDid>
36623

> <Molecular_Formula>
C16H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.085127

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   -1.1230   -3.3000    0.0000 C   0  0
   -1.1230   -2.4750    0.0000 C   0  0
   -0.4080   -2.0620    0.0000 C   0  0
   -0.4080   -1.2380    0.0000 C   0  0
    0.3060   -0.8250    0.0000 N   0  0
    0.3060    0.0000    0.0000 S   0  0
    1.1310    0.0000    0.0000 O   0  0
   -0.5190    0.0000    0.0000 O   0  0
    0.3060    0.8250    0.0000 C   0  0
    1.0210    1.2380    0.0000 C   0  0
    1.0210    2.0620    0.0000 C   0  0
    0.3060    2.4750    0.0000 C   0  0
   -0.4080    2.0620    0.0000 C   0  0
   -0.4080    1.2380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02055

> <Synonyms>
N-Butyl-Benzenesulfonamide

> <Origin>
Drug

> <PreferredName>
N-Butyl-Benzenesulfonamide

> <Canonical_Smiles>
CCCCNS(=O)(=O)c1ccccc1

> <MMDid>
36624

> <Molecular_Formula>
C10H15NO2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.08235

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
   -5.7250    1.4140    0.0000 C   0  0
   -5.0340    0.9620    0.0000 C   0  0
   -4.2980    1.3340    0.0000 C   0  0
   -3.6080    0.8830    0.0000 C   0  0
   -2.8720    1.2550    0.0000 C   0  0
   -2.1810    0.8040    0.0000 C   0  0
   -2.2270   -0.0200    0.0000 O   0  0
   -1.4450    1.1760    0.0000 C   0  0
   -0.7540    0.7240    0.0000 C   0  0
   -0.0180    1.0970    0.0000 C   0  0
    0.7160    0.7200    0.0000 C   0  0
    0.8420   -0.0950    0.0000 C   0  0
    1.6120   -0.3930    0.0000 C   0  0
    1.7380   -1.2080    0.0000 C   0  0
    2.5080   -1.5060    0.0000 C   0  0
    2.6340   -2.3220    0.0000 C   0  0
    3.4040   -2.6200    0.0000 C   0  0
    3.5300   -3.4350    0.0000 C   0  0
    2.8870   -3.9520    0.0000 O   0  0
    4.2990   -3.7330    0.0000 O   0  0
    1.3010    1.3020    0.0000 C   0  0
    2.1160    1.1700    0.0000 O   0  0
    0.9290    2.0380    0.0000 C   0  0
    0.1140    1.9110    0.0000 C   0  0
   -0.4680    2.4960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 24  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02056

> <Synonyms>
(5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid

> <Origin>
Drug

> <PreferredName>
(5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid

> <Canonical_Smiles>
CCCCCC(O)\C=C\C1C(C\C=C\CCCC(=O)O)C(O)CC1=O

> <MMDid>
36625

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.3570   -1.3440    0.0000 C   0  0
    1.2670   -0.5230    0.0000 C   0  0
    1.8780    0.0310    0.0000 O   0  0
    1.5400    0.7830    0.0000 N   0  0
    0.7200    0.6940    0.0000 C   0  0
    0.1650    1.3050    0.0000 O   0  0
    0.5510   -0.1140    0.0000 C   0  0
   -0.2010   -0.4520    0.0000 C   0  0
   -0.8700    0.0300    0.0000 C   0  0
   -0.7870    0.8510    0.0000 N   0  0
   -1.6230   -0.3080    0.0000 C   0  0
   -1.7060   -1.1290    0.0000 O   0  0
   -2.2920    0.1740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02057

> <Synonyms>
AMPA

> <Origin>
Drug

> <PreferredName>
AMPA

> <Canonical_Smiles>
Cc1onc(O)c1CC(N)C(=O)O

> <MMDid>
36626

> <Molecular_Formula>
C7H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.064058

$$$$

  SciTegic01210910592D

 25 28  0  0  1  0            999 V2000
   -1.9930   -4.2520    0.0000 O   0  0
   -2.2480   -3.4680    0.0000 C   0  0
   -1.6960   -2.8550    0.0000 N   0  0
   -0.8890   -3.0260    0.0000 C   0  0
   -0.3370   -2.4130    0.0000 C   0  0
   -0.5920   -1.6280    0.0000 N   0  0
   -1.3990   -1.4570    0.0000 C   0  0
   -1.9510   -2.0700    0.0000 C   0  0
   -0.0400   -1.0150    0.0000 C   0  0
    0.7670   -1.1870    0.0000 C   0  0
    1.3190   -0.5740    0.0000 C   0  0
    1.0640    0.2110    0.0000 C   0  0
    1.6160    0.8240    0.0000 C   0  0
    1.3610    1.6080    0.0000 C   0  0
    1.8460    2.2760    0.0000 C   0  0
    2.6710    2.2760    0.0000 O   0  0
    1.3610    2.9430    0.0000 N   0  0
    0.5770    2.6880    0.0000 C   0  0
   -0.1380    3.1010    0.0000 C   0  0
   -0.8520    2.6880    0.0000 C   0  0
   -0.8520    1.8640    0.0000 C   0  0
   -0.1380    1.4510    0.0000 C   0  0
    0.5770    1.8640    0.0000 C   0  0
    0.2570    0.3820    0.0000 C   0  0
   -0.2950   -0.2310    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 25  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 24  2  0
 13 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02058

> <Synonyms>
SU4984

> <Origin>
Drug

> <PreferredName>
SU4984

> <Canonical_Smiles>
O=CN1CCN(CC1)c2ccc(CC3C(=O)Nc4ccccc34)cc2

> <MMDid>
36627

> <Molecular_Formula>
C20H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.163377

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    8.4750    2.2720    0.0000 P   0  0
   10.1980    2.4500    0.0000 P   0  0
    5.9400    0.5070    0.0000 O   0  0
    4.6840    2.7700    0.0000 O   0  0
    3.4020    1.0120    0.0000 O   0  0
   13.7010    2.7180    0.0000 O   0  0
    7.6650    1.6860    0.0000 O   0  0
   12.3700    0.4990    0.0000 O   0  0
   14.5330    0.2680    0.0000 O   0  0
   11.1110    2.0420    0.0000 O   0  0
   15.4210    2.2540    0.0000 O   0  0
    9.2850    2.8580    0.0000 O   0  0
    9.0620    1.4620    0.0000 O   0  0
    7.8890    3.0820    0.0000 O   0  0
   10.6060    3.3630    0.0000 O   0  0
    9.7900    1.5370    0.0000 O   0  0
    4.6780   -0.7500    0.0000 N   0  0
    4.6780   -2.3600    0.0000 N   0  0
    2.8660   -0.5550    0.0000 N   0  0
    2.0000   -2.0550    0.0000 N   0  0
    2.8660   -3.5550    0.0000 N   0  0
    4.9920    1.8180    0.0000 C   0  0  1  0  0  0
    4.4020    1.0100    0.0000 C   0  0  2  0  0  0
    5.9420    1.5080    0.0000 C   0  0  1  0  0  0
    4.9890    0.2000    0.0000 C   0  0  1  0  0  0
    6.7520    2.0940    0.0000 C   0  0
   13.0400    1.2410    0.0000 C   0  0  2  0  0  0
   12.8340    2.2200    0.0000 C   0  0  1  0  0  0
   14.0340    1.1350    0.0000 C   0  0  2  0  0  0
   14.4430    2.0480    0.0000 C   0  0  2  0  0  0
   11.9210    2.6280    0.0000 C   0  0
    3.7320   -1.0550    0.0000 C   0  0
    5.2620   -1.5550    0.0000 C   0  0
    3.7320   -2.0550    0.0000 C   0  0
    2.8660   -2.5550    0.0000 C   0  0
    2.0000   -1.0550    0.0000 C   0  0
  1  7  1  1
  1 12  1  0
  1 13  1  6
  1 14  2  0
  2 10  1  6
  2 12  1  0
  2 15  1  0
  2 16  2  0
  3 24  1  0
  3 25  1  0
 22  4  1  6
 23  5  1  6
  6 28  1  0
  6 30  1  0
  7 26  1  0
 27  8  1  6
 29  9  1  6
 10 31  1  0
 30 11  1  6
 25 17  1  1
 17 32  1  0
 17 33  1  0
 18 33  2  0
 18 34  1  0
 19 32  2  0
 19 36  1  0
 20 35  1  0
 20 36  2  0
 21 35  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  1
 27 28  1  0
 27 29  1  0
 28 31  1  1
 29 30  1  0
 32 34  1  0
 34 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02059

> <Synonyms>
Adenosine-5-Diphosphoribose

> <Origin>
Drug

> <PreferredName>
Adenosine-5-Diphosphoribose

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

> <MMDid>
36628

> <Molecular_Formula>
C15H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.071679

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
    0.6360    1.5430    0.0000 C   0  0
    1.0490    0.8290    0.0000 C   0  0
    1.7630    1.2410    0.0000 N   0  0
    1.0490    0.0040    0.0000 P   0  0
    0.2240    0.0040    0.0000 O   0  0
    1.8740    0.0040    0.0000 O   0  0
    1.0490   -0.8210    0.0000 C   0  0
    0.3340   -1.2340    0.0000 C   0  0
   -0.3800   -0.8210    0.0000 C   0  0
   -0.3800    0.0040    0.0000 C   0  0
    0.3340    0.4160    0.0000 C   0  0
    0.3340    1.2410    0.0000 C   0  0
   -0.3800    1.6540    0.0000 C   0  0
   -1.0940    1.2410    0.0000 C   0  0
   -1.0940    0.4160    0.0000 C   0  0
   -0.3800    2.4790    0.0000 C   0  0
    0.3340    2.8910    0.0000 C   0  0
    0.3340    3.7160    0.0000 C   0  0
   -0.3800    4.1290    0.0000 C   0  0
   -1.0940    3.7160    0.0000 C   0  0
   -1.0940    2.8910    0.0000 C   0  0
    0.3340   -2.0590    0.0000 C   0  0
    1.0490   -2.4710    0.0000 O   0  0
   -0.3800   -2.4710    0.0000 N   0  0
   -0.3800   -3.2960    0.0000 C   0  0
    0.3340   -3.7090    0.0000 C   0  0
   -1.0940   -3.7090    0.0000 C   0  0
   -1.8090   -3.2960    0.0000 O   0  0
   -1.0940   -4.5340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02062

> <Synonyms>
N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine

> <Origin>
Drug

> <PreferredName>
N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine

> <Canonical_Smiles>
CC(N)P(=O)(O)CC(Cc1ccc(cc1)c2ccccc2)C(=O)NC(C)C(=O)O

> <MMDid>
36629

> <Molecular_Formula>
C21H27N2O5P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.16576

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
    3.8580   -2.0570    0.0000 N   0  0
    3.8580   -1.2320    0.0000 C   0  0
    4.5730   -0.8200    0.0000 N   0  3
    3.1440   -0.8200    0.0000 C   0  0
    3.1440    0.0050    0.0000 C   0  0
    2.4300    0.4180    0.0000 C   0  0
    1.7150    0.0050    0.0000 C   0  0
    0.9300    0.2600    0.0000 N   0  0
    0.4460   -0.4070    0.0000 C   0  0
    0.9300   -1.0750    0.0000 N   0  0
    1.7150   -0.8200    0.0000 C   0  0
    2.4300   -1.2320    0.0000 C   0  0
   -0.3800   -0.4070    0.0000 C   0  0
   -0.7920    0.3070    0.0000 C   0  0
   -1.6170    0.3070    0.0000 C   0  0
   -2.0300   -0.4070    0.0000 C   0  0
   -1.6170   -1.1220    0.0000 C   0  0
   -2.0300   -1.8360    0.0000 Br  0  0
   -0.7920   -1.1220    0.0000 C   0  0
   -0.3800   -1.8360    0.0000 O   0  5
   -2.0300    1.0220    0.0000 C   0  0
   -1.6170    1.7360    0.0000 C   0  0
   -2.0300    2.4510    0.0000 C   0  0
   -2.8540    2.4510    0.0000 O   0  5
   -1.6170    3.1650    0.0000 O   0  0
   -2.8540    1.0220    0.0000 C   0  0
   -3.2670    0.3070    0.0000 O   0  5
   -3.2670    1.7360    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 15 21  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 26 28  2  0
M  CHG  4   3   1  20  -1  24  -1  27  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02063

> <Synonyms>
CRA_16847

> <Origin>
Drug

> <PreferredName>
CRA_16847

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3cc(cc(Br)c3[O-])C(CC(=O)[O-])C(=O)[O-]

> <MMDid>
36630

> <Molecular_Formula>
C18H13BrN4O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
444.0058356

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    1.4430   -3.2860    0.0000 O   0  0
    0.7280   -2.8740    0.0000 C   0  0
    0.7280   -2.0490    0.0000 C   0  0
    1.4430   -1.6360    0.0000 C   0  0
    1.4430   -0.8110    0.0000 C   0  0
    2.1570   -0.3990    0.0000 O   0  0
    0.7280   -0.3990    0.0000 C   0  0
    0.7280    0.4260    0.0000 O   0  0
    0.0140   -0.8110    0.0000 C   0  0
    0.0140   -1.6360    0.0000 O   0  0
   -0.7010   -0.3990    0.0000 O   0  0
   -0.7010    0.4260    0.0000 C   0  0
    0.0140    0.8390    0.0000 C   0  0
    0.4260    0.1240    0.0000 O   0  0
    0.0140    1.6640    0.0000 C   0  0
    0.7280    2.0760    0.0000 O   0  0
   -0.7010    2.0760    0.0000 C   0  0
   -0.7010    2.9010    0.0000 O   0  0
   -1.4150    1.6640    0.0000 O   0  0
   -1.4150    0.8390    0.0000 C   0  0
   -2.1300    0.4260    0.0000 C   0  0
   -2.8440    0.8390    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02065

> <Synonyms>
4-Deoxylactose

> <Origin>
Drug

> <PreferredName>
4-Deoxylactose

> <Canonical_Smiles>
OCC1CC(O)C(O)C(OC2C(O)C(O)C(O)OC2CO)O1

> <MMDid>
36631

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   -1.8760   -2.9760    0.0000 C   0  0
   -1.1620   -2.5640    0.0000 N   0  0
   -1.1620   -1.7390    0.0000 C   0  0
   -1.8760   -1.3260    0.0000 N   0  0
   -1.8760   -0.5010    0.0000 C   0  0
   -1.1620   -0.0890    0.0000 N   0  0
   -0.4470   -0.5010    0.0000 C   0  0
   -0.4470   -1.3260    0.0000 C   0  0
    0.3380   -1.5810    0.0000 N   0  0
    0.8220   -0.9140    0.0000 N   0  0
    0.3380   -0.2460    0.0000 C   0  0
    0.5920    0.5380    0.0000 C   0  0
    1.3770    0.7930    0.0000 O   0  0
    1.3770    1.6180    0.0000 C   0  0
    2.0450    2.1030    0.0000 C   0  0
    2.7980    1.7680    0.0000 O   0  0
    0.5920    1.8730    0.0000 C   0  0
    0.3380    2.6580    0.0000 O   0  0
    0.1080    1.2060    0.0000 C   0  0
   -0.7180    1.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02066

> <Synonyms>
N7-Methyl-Formycin A

> <Origin>
Drug

> <PreferredName>
N7-Methyl-Formycin A

> <Canonical_Smiles>
CNc1nc[nH]c2c(nnc12)C3OC(CO)C(O)C3O

> <MMDid>
36632

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910592D

 52 54  0  0  1  0            999 V2000
    8.6290    3.1100    0.0000 N   0  0
    7.9140    2.6970    0.0000 C   0  0
    7.2000    3.1100    0.0000 N   0  0
    6.4850    2.6970    0.0000 C   0  0
    6.4850    1.8720    0.0000 C   0  0
    5.7710    1.4600    0.0000 N   0  0
    5.7710    0.6350    0.0000 C   0  0
    6.4850    0.2220    0.0000 O   0  0
    5.0560    1.8720    0.0000 C   0  0
    4.3420    1.4600    0.0000 C   0  0
    4.3420    0.6350    0.0000 N   0  0
    3.6270    0.2220    0.0000 C   0  0
    2.9130    0.6350    0.0000 C   0  0
    2.1980    0.2220    0.0000 C   0  0
    2.1980   -0.6030    0.0000 C   0  0
    2.9130   -1.0150    0.0000 C   0  0
    3.6270   -0.6030    0.0000 C   0  0
    1.4840   -1.0150    0.0000 C   0  0
    1.4840   -1.8400    0.0000 O   0  0
    0.7690   -0.6030    0.0000 N   0  0
    0.0550   -1.0150    0.0000 C   0  0
   -0.6600   -0.6030    0.0000 C   0  0
   -1.3740   -1.0150    0.0000 C   0  0
   -2.0880   -0.6030    0.0000 C   0  0
   -2.0880    0.2220    0.0000 O   0  0
   -2.8030   -1.0150    0.0000 N   0  0
   -3.5170   -0.6030    0.0000 C   0  0
   -4.2320   -1.0150    0.0000 C   0  0
   -4.9460   -0.6030    0.0000 C   0  0
   -5.6610   -1.0150    0.0000 C   0  0
   -5.6610   -1.8400    0.0000 O   0  0
   -6.3750   -0.6030    0.0000 N   0  0
   -7.0900   -1.0150    0.0000 C   0  0
   -7.8040   -0.6030    0.0000 C   0  0
   -8.5190   -1.0150    0.0000 C   0  0
   -9.2330   -0.6030    0.0000 C   0  0
   -9.2330    0.2220    0.0000 O   0  0
   -9.9480   -1.0150    0.0000 O   0  0
   -7.0900   -1.8400    0.0000 C   0  0
   -6.3750   -2.2530    0.0000 O   0  0
   -7.8040   -2.2530    0.0000 O   0  0
   -3.5170    0.2220    0.0000 C   0  0
   -2.8030    0.6350    0.0000 O   0  0
   -4.2320    0.6350    0.0000 O   0  0
    0.0550   -1.8400    0.0000 C   0  0
   -0.6600   -2.2530    0.0000 O   0  0
    0.7690   -2.2530    0.0000 O   0  0
    5.0560    2.6970    0.0000 C   0  0
    5.7710    3.1100    0.0000 N   0  0
    7.2000    1.4600    0.0000 C   0  0
    7.2000    0.6350    0.0000 O   0  0
    7.9140    1.8720    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 52  1  0
  3  4  1  0
  4  5  2  0
  4 49  1  0
  5  6  1  0
  5 50  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 48  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 45  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 42  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 39  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 42 44  2  0
 45 46  1  0
 45 47  2  0
 48 49  1  0
 50 51  2  0
 50 52  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02067

> <Synonyms>
Triglu-5-Formyl-Tetrahydrofolate

> <Origin>
Drug

> <PreferredName>
Triglu-5-Formyl-Tetrahydrofolate

> <Canonical_Smiles>
NC1=NC2=C(N(C=O)C(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)C(=O)N1

> <MMDid>
36633

> <Molecular_Formula>
C30H37N9O13

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
9

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.251086

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    2.3220    0.3090    0.0000 N   0  3
    1.6080   -0.1030    0.0000 C   0  0
    0.8930    0.3090    0.0000 C   0  0
    0.1790   -0.1030    0.0000 C   0  0
   -0.5360    0.3090    0.0000 C   0  0
   -1.2500   -0.1030    0.0000 C   0  0
   -1.2500   -0.9280    0.0000 O   0  0
   -1.9650    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02068

> <Synonyms>
Delta-Amino Valeric Acid

> <Origin>
Drug

> <PreferredName>
Delta-Amino Valeric Acid

> <Canonical_Smiles>
[NH3+]CCCCC(=O)O

> <MMDid>
36634

> <Molecular_Formula>
C5H12NO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
118.087353

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.1450   -2.9860    0.0000 N   0  0
   -0.6800   -2.9860    0.0000 S   0  0
   -1.5050   -2.9860    0.0000 O   0  0
   -0.6800   -3.8110    0.0000 O   0  0
   -0.6800   -2.1610    0.0000 C   0  0
    0.0340   -1.7480    0.0000 C   0  0
    0.0340   -0.9230    0.0000 C   0  0
   -0.6800   -0.5110    0.0000 C   0  0
   -1.3950   -0.9230    0.0000 C   0  0
   -1.3950   -1.7480    0.0000 C   0  0
   -0.6800    0.3140    0.0000 C   0  0
   -1.3950    0.7270    0.0000 O   0  0
    0.0340    0.7270    0.0000 N   0  0
    0.0340    1.5520    0.0000 C   0  0
    0.7480    1.9640    0.0000 C   0  0
    1.4630    1.5520    0.0000 C   0  0
    2.1770    1.9640    0.0000 C   0  0
    2.1770    2.7890    0.0000 C   0  0
    1.4630    3.2020    0.0000 C   0  0
    0.7480    2.7890    0.0000 C   0  0
    0.0340    3.2020    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02069

> <Synonyms>
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide

> <Origin>
Drug

> <PreferredName>
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2F

> <MMDid>
36635

> <Molecular_Formula>
C14H13FN2O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.0630922

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
    6.8670    0.2500    0.0000 S   0  0
    7.3670   -0.6160    0.0000 O   0  0
    6.3670    1.1160    0.0000 O   0  0
   10.3310    2.2500    0.0000 O   0  0
    4.2690   -0.2500    0.0000 O   0  0
    2.5370   -1.2500    0.0000 O   0  0
    6.0010   -0.2500    0.0000 N   0  0
    6.0010    2.7500    0.0000 N   0  0
    3.4030   -1.7500    0.0000 N   0  0
    6.0010   -1.2500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0
    6.8670   -1.7500    0.0000 C   0  0
    7.7330    0.7500    0.0000 C   0  0
    5.1350   -1.7500    0.0000 C   0  0
    5.1350    1.2500    0.0000 C   0  0
    6.8670   -2.7500    0.0000 C   0  0
    5.1350   -2.7500    0.0000 C   0  0
    7.7330   -1.2500    0.0000 C   0  0
    8.5990    0.2500    0.0000 C   0  0
    7.7330    1.7500    0.0000 C   0  0
    6.0010   -3.2500    0.0000 C   0  0
    4.2690   -1.2500    0.0000 C   0  0
    4.2690    1.7500    0.0000 C   0  0
    6.0010    1.7500    0.0000 C   0  0
    9.4650    0.7500    0.0000 C   0  0
    8.5990    2.2500    0.0000 C   0  0
    9.4650    1.7500    0.0000 C   0  0
    4.2690    2.7500    0.0000 C   0  0
    5.1350    3.2500    0.0000 C   0  0
   11.1970    1.7500    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1 13  1  0
  4 27  1  0
  4 30  1  0
  5 22  2  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
  8 24  2  0
  8 29  1  0
  9 22  1  0
 10 12  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 14 17  2  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 21  2  0
 17 21  1  0
 19 25  1  0
 20 26  2  0
 23 28  1  0
 25 27  2  0
 26 27  1  0
 28 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02071

> <Synonyms>
WAY-151693

> <Origin>
Drug

> <PreferredName>
WAY-151693

> <Canonical_Smiles>
COc1ccc(cc1)S(=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO

> <MMDid>
36636

> <Molecular_Formula>
C21H21N3O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.120193

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    2.6640    0.0470    0.0000 O   0  0
    2.2520    0.7620    0.0000 C   0  0
    2.6640    1.4760    0.0000 O   0  0
    1.4270    0.7620    0.0000 C   0  0
    1.0140    1.4760    0.0000 O   0  0
    1.0140    0.0470    0.0000 N   0  0
    0.1890    0.0470    0.0000 C   0  0
   -0.2960    0.7150    0.0000 S   0  0
   -1.0800    0.4600    0.0000 C   0  0
   -1.7950    0.8720    0.0000 C   0  0
   -2.5090    0.4600    0.0000 S   0  0
   -2.5090   -0.3650    0.0000 C   0  0
   -1.7950   -0.7780    0.0000 C   0  0
   -1.0800   -0.3650    0.0000 C   0  0
   -0.2960   -0.6200    0.0000 C   0  0
   -0.0410   -1.4050    0.0000 C   0  0
    0.7660   -1.5760    0.0000 O   0  0
   -0.5930   -2.0180    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02072

> <Synonyms>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1sc2CSCCc2c1C(=O)O

> <MMDid>
36637

> <Molecular_Formula>
C10H9NO5S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.992216

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
   -1.4780   -2.8500    0.0000 C   0  0
   -1.2230   -2.0660    0.0000 C   0  0
   -0.4380   -1.8110    0.0000 C   0  0
   -0.4380   -0.9860    0.0000 N   0  0
   -1.2230   -0.7310    0.0000 C   0  0
   -1.4780    0.0540    0.0000 C   0  0
   -0.9260    0.6670    0.0000 C   0  0
   -0.1060    0.5800    0.0000 N   0  0
    0.2300    1.3340    0.0000 C   0  0
    1.0370    1.5060    0.0000 C   0  0
    1.5890    0.8930    0.0000 C   0  0
    1.4180    0.0860    0.0000 N   0  0
    2.1320   -0.3270    0.0000 C   0  0
    1.4650   -0.8120    0.0000 O   0  0
    2.7450    0.2250    0.0000 C   0  0
    2.4100    0.9790    0.0000 C   0  0
    2.8220    1.6930    0.0000 C   0  0
    3.6470    1.6930    0.0000 C   0  0
    3.5520    0.0540    0.0000 C   0  0
   -0.3830    1.8860    0.0000 C   0  0
   -1.0980    1.4740    0.0000 C   0  0
   -1.8510    1.8090    0.0000 C   0  0
   -1.9370    2.6300    0.0000 C   0  0
   -2.6910    2.9650    0.0000 C   0  0
   -3.3580    2.4800    0.0000 O   0  0
   -2.7770    3.7860    0.0000 O   0  0
   -0.2970    2.7070    0.0000 C   0  0
   -1.7080   -1.3980    0.0000 C   0  0
   -2.5330   -1.3980    0.0000 C   0  0
   -2.9460   -0.6840    0.0000 C   0  0
   -3.7700   -0.6840    0.0000 C   0  0
   -4.1830   -1.3980    0.0000 O   0  0
   -4.1830    0.0300    0.0000 O   0  0
    0.2290   -2.2960    0.0000 C   0  0
    0.9830   -1.9600    0.0000 C   0  0
    1.6970   -2.3730    0.0000 N   0  0
    2.3100   -1.8210    0.0000 C   0  0
    3.1170   -1.9920    0.0000 O   0  0
    1.9750   -1.0670    0.0000 C   0  0
    1.1540   -1.1530    0.0000 C   0  0
    0.6020   -0.5400    0.0000 C   0  0
    2.5580   -0.4840    0.0000 C   0  0
    3.3550   -0.6970    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3 34  1  0
  4  5  1  0
  5  6  1  0
  5 28  2  0
  6  7  2  0
  7  8  1  0
  7 21  1  0
  8  9  2  0
  9 10  1  0
  9 20  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  2  0
 20 21  2  0
 20 27  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  2  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 42  1  0
 40 41  1  0
 42 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02073

> <Synonyms>
Biliverdine Ix Alpha

> <Origin>
Drug

> <PreferredName>
Biliverdine Ix Alpha

> <Canonical_Smiles>
CC1=C(C=C)\C(=C\C2=N\C(=C/c3[nH]c(\C=C/4\NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)\C(=C2C)CCC(=O)O)\NC1=O

> <MMDid>
36638

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.247836

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
   -0.3760   -2.1160    0.0000 O   0  0
   -0.1210   -1.3310    0.0000 C   0  0
    0.6640   -1.0760    0.0000 C   0  0
    1.3310   -1.5610    0.0000 C   0  0
    2.0850   -1.2250    0.0000 O   0  0
    2.7520   -1.7100    0.0000 P   0  0
    3.2370   -1.0430    0.0000 O   0  0
    2.2670   -2.3780    0.0000 O   0  0
    3.4200   -2.1950    0.0000 O   0  0
    0.6640   -0.2510    0.0000 N   0  0
   -0.1210    0.0040    0.0000 C   0  0
   -0.6060   -0.6640    0.0000 C   0  0
   -1.4310   -0.6640    0.0000 O   0  0
   -0.3760    0.7880    0.0000 C   0  0
    0.1090    1.4560    0.0000 C   0  0
   -0.3760    2.1230    0.0000 N   0  0
   -1.1600    1.8680    0.0000 C   0  0
   -1.8750    2.2810    0.0000 C   0  0
   -1.8750    3.1060    0.0000 O   0  0
   -2.5890    1.8680    0.0000 N   0  0
   -2.5890    1.0440    0.0000 C   0  0
   -1.8750    0.6310    0.0000 N   0  0
   -1.1600    1.0440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  2  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02075

> <Synonyms>
(1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate

> <Origin>
Drug

> <PreferredName>
(1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate

> <Canonical_Smiles>
OC1C(COP(=O)(O)O)NC(C1O)c2c[nH]c3C(=O)NC=Nc23

> <MMDid>
36639

> <Molecular_Formula>
C11H15N4O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.067838

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    0.0600    1.2920    0.0000 N   0  0
    0.1340    0.4700    0.0000 C   0  0
   -0.5400   -0.0050    0.0000 C   0  0
   -1.2890    0.3420    0.0000 C   0  0
   -1.9630   -0.1330    0.0000 C   0  0
   -2.7120    0.2140    0.0000 N   0  0
   -3.3860   -0.2620    0.0000 C   0  0
   -3.3120   -1.0830    0.0000 N   0  0
   -4.1350    0.0850    0.0000 N   0  0
   -4.8100   -0.3900    0.0000 N   0  3
   -4.7360   -1.2110    0.0000 O   0  5
   -5.5580   -0.0430    0.0000 O   0  0
    0.8830    0.1240    0.0000 C   0  0
    0.9570   -0.6980    0.0000 O   0  0
    1.5580    0.5980    0.0000 N   0  0
    2.3060    0.2520    0.0000 C   0  0
    2.4660   -0.5580    0.0000 C   0  0
    3.2850   -0.6560    0.0000 N   0  0
    3.6320    0.0930    0.0000 C   0  0
    3.0270    0.6540    0.0000 C   0  0
    4.4410    0.2520    0.0000 C   0  0
    4.7080    1.0330    0.0000 N   0  0
    4.9840   -0.3690    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02077

> <Synonyms>
L-N(Omega)-Nitroarginine-(4r)-Amino-L-Proline Amide

> <Origin>
Drug

> <PreferredName>
L-N(Omega)-Nitroarginine-(4r)-Amino-L-Proline Amide

> <Canonical_Smiles>
NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NC1CNC(C1)C(=O)N

> <MMDid>
36640

> <Molecular_Formula>
C11H22N8O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.176402

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    3.9300    0.2060    0.0000 C   0  0
    3.2150   -0.2060    0.0000 O   0  0
    2.5010    0.2060    0.0000 C   0  0
    1.7860   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 O   0  0
    0.3570   -0.2060    0.0000 C   0  0
   -0.3570    0.2060    0.0000 C   0  0
   -1.0720   -0.2060    0.0000 O   0  0
   -1.7860    0.2060    0.0000 C   0  0
   -2.5010   -0.2060    0.0000 C   0  0
   -3.2150    0.2060    0.0000 O   0  0
   -3.9300   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02078

> <Synonyms>
1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane

> <Origin>
Drug

> <PreferredName>
1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane

> <Canonical_Smiles>
COCCOCCOCCOC

> <MMDid>
36641

> <Molecular_Formula>
C8H18O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.12051

$$$$

  SciTegic01210910592D

 25 25  0  0  0  0            999 V2000
    2.5720   -6.5670    0.0000 C   0  0
    2.5720   -5.7420    0.0000 O   0  0
    1.8580   -5.3300    0.0000 C   0  0
    1.8580   -4.5040    0.0000 C   0  0
    1.1430   -4.0920    0.0000 O   0  0
    1.1430   -3.2670    0.0000 C   0  0
    0.4290   -2.8540    0.0000 C   0  0
    0.4290   -2.0300    0.0000 O   0  0
   -0.2860   -1.6170    0.0000 C   0  0
   -0.2860   -0.7920    0.0000 C   0  0
   -1.0000   -0.3800    0.0000 O   0  0
   -1.0000    0.4460    0.0000 C   0  0
   -0.2860    0.8580    0.0000 C   0  0
   -0.2860    1.6830    0.0000 C   0  0
   -1.0000    2.0960    0.0000 C   0  0
   -1.7150    1.6830    0.0000 C   0  0
   -1.7150    0.8580    0.0000 C   0  0
   -1.0000    2.9200    0.0000 C   0  0
   -1.8250    2.9200    0.0000 C   0  0
   -0.1750    2.9200    0.0000 C   0  0
   -1.0000    3.7460    0.0000 C   0  0
   -0.2860    4.1580    0.0000 C   0  0
   -0.6980    4.8720    0.0000 C   0  0
    0.1270    3.4440    0.0000 C   0  0
    0.4290    4.5700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02080

> <Synonyms>
1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

> <Origin>
Drug

> <PreferredName>
1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

> <Canonical_Smiles>
COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C

> <MMDid>
36642

> <Molecular_Formula>
C21H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.26136

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   -1.9580   -4.7160    0.0000 N   0  0
   -1.2440   -4.3030    0.0000 C   0  0
   -0.5290   -4.7160    0.0000 N   0  0
   -1.2440   -3.4780    0.0000 C   0  0
   -0.5290   -3.0660    0.0000 C   0  0
   -0.5290   -2.2410    0.0000 C   0  0
   -1.2440   -1.8280    0.0000 C   0  0
   -1.2440   -1.0030    0.0000 C   0  0
   -0.5290   -0.5910    0.0000 C   0  0
    0.1520   -1.0560    0.0000 C   0  0
    0.9410   -0.8120    0.0000 C   0  0
    1.2420   -0.0440    0.0000 C   0  0
    0.8300    0.6700    0.0000 C   0  0
    0.0140    0.7930    0.0000 C   0  0
   -0.2290    1.5810    0.0000 C   0  0
    0.3320    2.1860    0.0000 C   0  0
    1.1360    2.0030    0.0000 C   0  0
    1.6970    2.6070    0.0000 C   0  0
    1.4540    3.3960    0.0000 C   0  0
    0.6500    3.5790    0.0000 C   0  0
    0.0890    2.9740    0.0000 C   0  0
    2.0150    4.0000    0.0000 C   0  0
    1.7720    4.7890    0.0000 N   0  0
    2.8200    3.8170    0.0000 N   0  0
   -0.5910    0.2320    0.0000 C   0  0
   -1.3590    0.5330    0.0000 O   0  0
   -1.9580   -2.2410    0.0000 C   0  0
   -1.9580   -3.0660    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 27  2  0
  8  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
 25 26  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02081

> <Synonyms>
Bis-Benzamidine

> <Origin>
Drug

> <PreferredName>
Bis-Benzamidine

> <Canonical_Smiles>
NC(=N)c1ccc(CC2CCCCC(Cc3ccc(cc3)C(=N)N)C2=O)cc1

> <MMDid>
36643

> <Molecular_Formula>
C23H28N4O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.226311

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    1.7950   -1.7340    0.0000 N   0  0
    1.0800   -2.1460    0.0000 C   0  0
    0.3660   -1.7340    0.0000 N   0  0
   -0.3480   -2.1460    0.0000 C   0  0
   -1.1330   -1.8920    0.0000 N   0  0
   -1.6180   -2.5590    0.0000 C   0  0
   -1.1330   -3.2260    0.0000 N   0  0
   -0.3480   -2.9710    0.0000 C   0  0
    0.3660   -3.3840    0.0000 C   0  0
    0.3660   -4.2090    0.0000 O   0  0
    1.0800   -2.9710    0.0000 N   0  0
   -1.3880   -1.1070    0.0000 C   0  0
   -0.9030   -0.4390    0.0000 O   0  0
   -1.3880    0.2280    0.0000 C   0  0
   -1.1330    1.0130    0.0000 C   0  0
   -0.3260    1.1840    0.0000 O   0  0
   -0.0710    1.9690    0.0000 P   0  0
   -0.8560    2.2240    0.0000 O   0  0
    0.7130    1.7140    0.0000 O   0  0
    0.1840    2.7530    0.0000 O   0  0
    0.9910    2.9250    0.0000 P   0  0
    0.8190    3.7320    0.0000 O   0  0
    1.1620    2.1180    0.0000 O   0  0
    1.7980    3.0960    0.0000 N   0  0
    2.3500    2.4830    0.0000 P   0  0
    2.9630    3.0350    0.0000 O   0  0
    1.7370    1.9310    0.0000 O   0  0
    2.9020    1.8700    0.0000 O   0  0
   -2.1730   -0.0270    0.0000 C   0  0
   -2.8400    0.4580    0.0000 O   0  0
   -2.1730   -0.8520    0.0000 C   0  0
   -2.8400   -1.3370    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02082

> <Synonyms>
Phosphoaminophosphonic Acid Guanylate Ester

> <Origin>
Drug

> <PreferredName>
Phosphoaminophosphonic Acid Guanylate Ester

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)NP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
36644

> <Molecular_Formula>
C10H17N6O13P3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.00665

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
   -0.0150   -2.7140    0.0000 C   0  0
    0.3980   -2.0000    0.0000 O   0  0
    1.2230   -2.0000    0.0000 C   0  0
    1.6350   -2.7140    0.0000 C   0  0
    2.4600   -2.7140    0.0000 C   0  0
    2.8730   -2.0000    0.0000 C   0  0
    2.4600   -1.2850    0.0000 C   0  0
    1.6350   -1.2850    0.0000 C   0  0
    1.2230   -0.5710    0.0000 C   0  0
    1.6350    0.1440    0.0000 C   0  0
    1.2230    0.8580    0.0000 C   0  0
    0.3980    0.8580    0.0000 C   0  0
   -0.0150    0.1440    0.0000 C   0  0
    0.3980   -0.5710    0.0000 C   0  0
   -0.0150   -1.2850    0.0000 O   0  5
   -0.8400    0.1440    0.0000 C   0  0
   -1.3240    0.8110    0.0000 N   0  0
   -2.1090    0.5560    0.0000 C   0  0
   -2.8240    0.9690    0.0000 C   0  0
   -3.5380    0.5560    0.0000 C   0  0
   -3.5380   -0.2690    0.0000 C   0  0
   -2.8240   -0.6810    0.0000 C   0  0
   -2.1090   -0.2690    0.0000 C   0  0
   -1.3240   -0.5240    0.0000 N   0  0
   -4.2520   -0.6810    0.0000 C   0  0
   -4.2520   -1.5060    0.0000 N   0  0
   -4.9670   -0.2690    0.0000 N   0  3
    1.6350    1.5730    0.0000 C   0  0
    2.4600    1.5730    0.0000 C   0  0
    2.8730    2.2870    0.0000 C   0  0
    2.4600    3.0020    0.0000 O   0  5
    3.6980    2.2870    0.0000 O   0  0
    1.2230    2.2870    0.0000 C   0  0
    0.3980    2.2870    0.0000 O   0  5
    1.6350    3.0020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 11 28  1  0
 12 13  2  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 33 35  2  0
M  CHG  4  15  -1  27   1  31  -1  34  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02084

> <Synonyms>
CRA_17312

> <Origin>
Drug

> <PreferredName>
CRA_17312

> <Canonical_Smiles>
COc1ccccc1c2cc(cc(c2[O-])c3nc4ccc(cc4[nH]3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-]

> <MMDid>
36645

> <Molecular_Formula>
C25H20N4O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
472.137188

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.0530   -3.0860    0.0000 O   0  0
    0.0530   -2.2610    0.0000 C   0  0
    0.7670   -1.8490    0.0000 C   0  0
    0.7670   -1.0240    0.0000 C   0  0
    0.0530   -0.6110    0.0000 C   0  0
   -0.6620   -1.0240    0.0000 C   0  0
   -0.6620   -1.8490    0.0000 C   0  0
   -1.3760   -2.2610    0.0000 O   0  0
    0.0530    0.2140    0.0000 As  0  3
   -0.7720    0.2140    0.0000 C   0  0
   -1.1850    0.9280    0.0000 C   0  0
   -2.0100    0.9280    0.0000 C   0  0
   -2.4220    0.2140    0.0000 C   0  0
   -2.0100   -0.5010    0.0000 C   0  0
   -1.1850   -0.5010    0.0000 C   0  0
    0.8780    0.2140    0.0000 C   0  0
    1.2900   -0.5010    0.0000 C   0  0
    2.1150   -0.5010    0.0000 C   0  0
    2.5280    0.2140    0.0000 C   0  0
    2.1150    0.9280    0.0000 C   0  0
    1.2900    0.9280    0.0000 C   0  0
    0.0530    1.0390    0.0000 C   0  0
    0.7670    1.4510    0.0000 C   0  0
    0.7670    2.2760    0.0000 C   0  0
    0.0530    2.6890    0.0000 C   0  0
   -0.6620    2.2760    0.0000 C   0  0
   -0.6620    1.4510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 16  1  0
  9 22  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02086

> <Synonyms>
(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium

> <Origin>
Drug

> <PreferredName>
(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium

> <Canonical_Smiles>
Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
36646

> <Molecular_Formula>
C24H20AsO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
415.0684754

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.8250   -1.1690    0.0000 N   0  0
    0.0000   -1.1690    0.0000 S   0  0
   -0.8250   -1.1690    0.0000 O   0  0
    0.0000   -1.9940    0.0000 O   0  0
    0.0000   -0.3440    0.0000 C   0  0
    0.7140    0.0690    0.0000 C   0  0
    0.7140    0.8940    0.0000 C   0  0
    1.4290    1.3060    0.0000 F   0  0
    0.0000    1.3060    0.0000 C   0  0
   -0.7140    0.8940    0.0000 C   0  0
   -1.4290    1.3060    0.0000 F   0  0
   -0.7140    0.0690    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02087

> <Synonyms>
3,5-Difluorobenzenesulfonamide

> <Origin>
Drug

> <PreferredName>
3,5-Difluorobenzenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1cc(F)cc(F)c1

> <MMDid>
36647

> <Molecular_Formula>
C6H5F2NO2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.0009064

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    2.4950   -0.2700    0.0000 C   0  0
    1.7150   -0.5400    0.0000 C   0  0
    1.0910    0.0000    0.0000 C   0  0
    0.3120   -0.2700    0.0000 C   0  0
   -0.3120    0.2700    0.0000 C   0  0
   -0.1560    1.0800    0.0000 N   0  0
   -1.0910    0.0000    0.0000 P   0  0
   -0.8210   -0.7800    0.0000 O   0  0
   -1.3610    0.7800    0.0000 O   0  0
   -1.8710   -0.2700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02088

> <Synonyms>
Norleucine Phosphonate

> <Origin>
Drug

> <PreferredName>
Norleucine Phosphonate

> <Canonical_Smiles>
CCCCC(N)P(=O)(O)O

> <MMDid>
36648

> <Molecular_Formula>
C5H14NO3P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.071131

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
   20.2560   -3.7950    0.0000 Cl  0  0
    2.0000    1.4010    0.0000 Cl  0  0
   12.1280   -1.0630    0.0000 O   0  0
   10.1280    0.6690    0.0000 O   0  0
   14.6280   -3.6610    0.0000 O   0  0
    7.6280    3.2670    0.0000 O   0  0
   16.7120   -1.9900    0.0000 N   0  0
    5.5440    3.2060    0.0000 N   0  0
   14.6280   -1.9290    0.0000 N   0  0
    7.6280    1.5350    0.0000 N   0  0
   17.6580   -3.2950    0.0000 C   0  0
    4.5980    1.9010    0.0000 C   0  0
   17.6580   -2.2950    0.0000 C   0  0
    4.5980    2.9010    0.0000 C   0  0
   16.1280   -2.7950    0.0000 C   0  0
    6.1280    2.4010    0.0000 C   0  0
   16.7120   -3.6000    0.0000 C   0  0
    5.5440    1.5960    0.0000 C   0  0
   13.6280   -1.9290    0.0000 C   0  0
    8.6280    1.5350    0.0000 C   0  0
   15.1280   -2.7950    0.0000 C   0  0
    7.1280    2.4010    0.0000 C   0  0
   13.1280   -1.0630    0.0000 C   0  0
    9.1280    0.6690    0.0000 C   0  0
   18.5240   -3.7950    0.0000 C   0  0
    3.7320    1.4010    0.0000 C   0  0
   18.5240   -1.7950    0.0000 C   0  0
    3.7320    3.4010    0.0000 C   0  0
   11.6280   -0.1970    0.0000 C   0  0
   10.6280   -0.1970    0.0000 C   0  0
   19.3900   -3.2950    0.0000 C   0  0
    2.8660    1.9010    0.0000 C   0  0
   19.3900   -2.2950    0.0000 C   0  0
    2.8660    2.9010    0.0000 C   0  0
  1 31  1  0
  2 32  1  0
  3 23  1  0
  3 29  1  0
  4 24  1  0
  4 30  1  0
  5 21  2  0
  6 22  2  0
  7 13  1  0
  7 15  1  0
  8 14  1  0
  8 16  1  0
  9 19  1  0
  9 21  1  0
 10 20  1  0
 10 22  1  0
 11 13  2  0
 11 17  1  0
 11 25  1  0
 12 14  2  0
 12 18  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 17  2  0
 15 21  1  0
 16 18  2  0
 16 22  1  0
 19 23  1  0
 20 24  1  0
 25 31  2  0
 26 32  2  0
 27 33  2  0
 28 34  2  0
 29 30  1  0
 31 33  1  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02089

> <Synonyms>
CP-526423

> <Origin>
Drug

> <PreferredName>
CP-526423

> <Canonical_Smiles>
Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3cc4cc(Cl)ccc4[nH]3

> <MMDid>
36649

> <Molecular_Formula>
C24H24Cl2N4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.11746142

$$$$

  SciTegic01210910592D

 29 29  0  0  1  0            999 V2000
    3.9550   -3.3610    0.0000 C   0  0
    3.1660   -3.1180    0.0000 O   0  0
    2.9830   -2.3130    0.0000 C   0  0
    2.1940   -2.0700    0.0000 C   0  0
    2.0110   -1.2660    0.0000 N   0  0
    2.6560   -0.7510    0.0000 C   0  0
    2.6560    0.0740    0.0000 C   0  0
    2.0110    0.5880    0.0000 C   0  0
    1.2070    0.4040    0.0000 C   0  0
    0.8490   -0.3390    0.0000 C   0  0
    0.0240   -0.3390    0.0000 N   0  0
   -0.3890    0.3760    0.0000 C   0  0
    0.0240    1.0900    0.0000 O   0  0
   -1.2140    0.3760    0.0000 C   0  0
   -1.6260   -0.3390    0.0000 C   0  0
   -1.2140   -1.0530    0.0000 C   0  0
   -0.3890   -1.0530    0.0000 C   0  0
   -1.6260   -1.7680    0.0000 C   0  0
   -1.6260    1.0900    0.0000 C   0  0
   -1.2140    1.8050    0.0000 C   0  0
   -1.6260    2.5190    0.0000 C   0  0
   -1.2140    3.2340    0.0000 C   0  0
   -1.6260    3.9480    0.0000 O   0  0
   -2.4510    1.0900    0.0000 C   0  0
   -2.8640    0.3760    0.0000 O   0  0
   -2.8640    1.8050    0.0000 N   0  0
   -3.6890    1.8050    0.0000 O   0  0
    1.2070   -1.0820    0.0000 C   0  0
    0.6920   -1.7270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 28 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02090

> <Synonyms>
A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor

> <Origin>
Drug

> <PreferredName>
A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor

> <Canonical_Smiles>
COCCN1CCCCC(NC(=O)C(CC(C)C)C(CCCO)C(=O)NO)C1=O

> <MMDid>
36650

> <Molecular_Formula>
C20H37N3O6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.268237

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   -1.3430   -2.2600    0.0000 C   0  0
   -1.0880   -1.4760    0.0000 C   0  0
   -0.3040   -1.2210    0.0000 S   0  0
   -0.3040   -0.3960    0.0000 C   0  0
   -1.0880   -0.1410    0.0000 C   0  0
   -1.3430    0.6440    0.0000 C   0  0
   -1.5730   -0.8080    0.0000 N   0  0
    0.3640    0.0890    0.0000 C   0  0
    1.1170   -0.2460    0.0000 C   0  0
    1.7850    0.2380    0.0000 C   0  0
    1.6980    1.0590    0.0000 N   0  0
    0.9450    1.3940    0.0000 C   0  0
    0.8590    2.2150    0.0000 N   0  0
    0.2770    0.9100    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02091

> <Synonyms>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine

> <Origin>
Drug

> <PreferredName>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine

> <Canonical_Smiles>
Cc1nc(C)c(s1)c2ccnc(N)n2

> <MMDid>
36651

> <Molecular_Formula>
C9H10N4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.062617

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
   12.3460   -1.6110    0.0000 C   0  0
   11.6310   -1.1980    0.0000 C   0  0
   10.9170   -1.6110    0.0000 C   0  0
   10.2020   -1.1980    0.0000 C   0  0
    9.4880   -1.6110    0.0000 C   0  0
    8.7740   -1.1980    0.0000 C   0  0
    8.0590   -1.6110    0.0000 C   0  0
    7.3440   -1.1980    0.0000 C   0  0
    6.6300   -1.6110    0.0000 C   0  0
    5.9160   -1.1980    0.0000 C   0  0
    5.2010   -1.6110    0.0000 C   0  0
    4.4870   -1.1980    0.0000 C   0  0
    3.7720   -1.6110    0.0000 C   0  0
    3.0580   -1.1980    0.0000 C   0  0
    2.3430   -1.6110    0.0000 C   0  0
    1.6290   -1.1980    0.0000 C   0  0
    0.9140   -1.6110    0.0000 C   0  0
    0.2000   -1.1980    0.0000 C   0  0
    0.2000   -0.3740    0.0000 O   0  0
   -0.5150   -1.6110    0.0000 O   0  0
   -1.2290   -1.1980    0.0000 C   0  0
   -1.2290   -0.3740    0.0000 C   0  0
   -1.9440    0.0390    0.0000 C   0  0
   -2.6580   -0.3740    0.0000 C   0  0
   -2.6580    0.4520    0.0000 C   0  0
   -3.3720    0.0390    0.0000 C   0  0
   -3.3720    0.8640    0.0000 C   0  0
   -4.0870    1.2760    0.0000 C   0  0
   -4.8020    0.8640    0.0000 C   0  0
   -4.7430    1.6870    0.0000 C   0  0
   -5.5860    1.1190    0.0000 C   0  0
   -6.0710    0.4520    0.0000 C   0  0
   -5.5860   -0.2160    0.0000 C   0  0
   -4.8020    0.0390    0.0000 C   0  0
   -4.0870   -0.3740    0.0000 C   0  0
   -4.0870   -1.1980    0.0000 C   0  0
   -3.3720   -1.6110    0.0000 C   0  0
   -2.6580   -1.1980    0.0000 C   0  0
   -1.9440   -1.6110    0.0000 C   0  0
   -5.8410    1.9040    0.0000 C   0  0
   -6.6480    2.0750    0.0000 C   0  0
   -5.2890    2.5170    0.0000 C   0  0
   -5.5440    3.3010    0.0000 C   0  0
   -4.9920    3.9140    0.0000 C   0  0
   -5.2470    4.6990    0.0000 C   0  0
   -6.0540    4.8700    0.0000 C   0  0
   -4.6950    5.3120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 39  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 38  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 34  1  0
 31 32  1  0
 31 40  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02092

> <Synonyms>
Cholesteryl Linoleate

> <Origin>
Drug

> <PreferredName>
Cholesteryl Linoleate

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <MMDid>
36652

> <Molecular_Formula>
C45H76O2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.58453

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    3.3340    0.3430    0.0000 O   0  0
    2.6470   -0.1140    0.0000 N   0  0
    1.9080    0.2520    0.0000 C   0  0
    1.8550    1.0750    0.0000 O   0  0
    1.2210   -0.2060    0.0000 C   0  0
    1.2740   -1.0290    0.0000 O   0  0
    0.4820    0.1600    0.0000 C   0  0
    0.4290    0.9830    0.0000 O   0  0
   -0.2050   -0.2970    0.0000 C   0  0
   -0.1520   -1.1210    0.0000 O   0  0
   -0.9440    0.0690    0.0000 C   0  0
   -1.6310   -0.3890    0.0000 O   0  0
   -2.3700   -0.0230    0.0000 P   0  0
   -2.7360   -0.7620    0.0000 O   0  0
   -2.0040    0.7160    0.0000 O   0  0
   -3.1100    0.3430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02093

> <Synonyms>
5-Phospho-D-Arabinohydroxamic Acid

> <Origin>
Drug

> <PreferredName>
5-Phospho-D-Arabinohydroxamic Acid

> <Canonical_Smiles>
ONC(=O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
36653

> <Molecular_Formula>
C5H12NO9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.024971

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -2.3500    1.0800    0.0000 O   0  0
   -2.2920    0.2570    0.0000 B   0  0
   -2.9750   -0.2050    0.0000 O   0  0
   -1.5490   -0.1030    0.0000 C   0  0
   -0.8660    0.3600    0.0000 N   0  0
   -0.1240   -0.0010    0.0000 C   0  0
   -0.0650   -0.8240    0.0000 O   0  0
    0.5590    0.4620    0.0000 C   0  0
    1.3010    0.1010    0.0000 C   0  0
    1.4460   -0.7110    0.0000 S   0  0
    2.2630   -0.8240    0.0000 C   0  0
    2.6230   -0.0820    0.0000 C   0  0
    2.0290    0.4900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02094

> <Synonyms>
N-2-Thiophen-2-Yl-Acetamide Boronic Acid

> <Origin>
Drug

> <PreferredName>
N-2-Thiophen-2-Yl-Acetamide Boronic Acid

> <Canonical_Smiles>
OB(O)CNC(=O)Cc1cccs1

> <MMDid>
36654

> <Molecular_Formula>
C7H10BNO3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.051077

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -2.8960   -1.8020    0.0000 N   0  0
   -2.0900   -1.6300    0.0000 C   0  0
   -1.5380   -2.2440    0.0000 O   0  0
   -1.8350   -0.8460    0.0000 C   0  0
   -1.0500   -0.5910    0.0000 C   0  0
   -1.0500    0.2340    0.0000 N   0  0
   -1.8350    0.4890    0.0000 C   0  0
   -2.3200   -0.1780    0.0000 N   0  0
   -0.3820    0.7190    0.0000 C   0  0
   -0.4690    1.5390    0.0000 C   0  0
   -1.2220    1.8750    0.0000 O   0  0
    0.3710    0.3830    0.0000 C   0  0
    1.0390    0.8680    0.0000 C   0  0
    1.7920    0.5330    0.0000 C   0  0
    1.8780   -0.2880    0.0000 C   0  0
    2.6320   -0.6230    0.0000 C   0  0
    3.3000   -0.1380    0.0000 C   0  0
    3.2130    0.6820    0.0000 C   0  0
    2.4600    1.0180    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02096

> <Synonyms>
FR221647

> <Origin>
Drug

> <PreferredName>
FR221647

> <Canonical_Smiles>
NC(=O)c1cn(cn1)C(CO)CCc2ccccc2

> <MMDid>
36655

> <Molecular_Formula>
C14H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.132077

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    1.5380   -3.3520    0.0000 N   0  0
    1.5380   -2.5270    0.0000 C   0  0
    2.2520   -2.1150    0.0000 N   0  0
    2.2520   -1.2900    0.0000 C   0  0
    1.5380   -0.8770    0.0000 N   0  0
    0.8240   -1.2900    0.0000 C   0  0
    0.0390   -1.0350    0.0000 N   0  0
   -0.4460   -1.7020    0.0000 C   0  0
    0.0390   -2.3700    0.0000 N   0  0
    0.8240   -2.1150    0.0000 C   0  0
   -0.2160   -0.2500    0.0000 C   0  0
    0.2690    0.4170    0.0000 O   0  0
   -0.2160    1.0850    0.0000 C   0  0
    0.0390    1.8690    0.0000 C   0  0
    0.8460    2.0410    0.0000 O   0  0
    1.1010    2.8250    0.0000 P   0  0
    0.3160    3.0800    0.0000 O   0  0
    1.8860    2.5700    0.0000 O   0  0
    1.3560    3.6100    0.0000 O   0  0
   -1.0010    0.8300    0.0000 C   0  0
   -1.6680    1.3150    0.0000 O   0  0
   -1.0010    0.0050    0.0000 C   0  0
   -1.6680   -0.4800    0.0000 O   0  0
   -2.4220   -0.1450    0.0000 P   0  0
   -2.7570   -0.8980    0.0000 O   0  0
   -2.0860    0.6090    0.0000 O   0  0
   -3.1750    0.1910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02098

> <Synonyms>
Adenosine-2'-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-2'-5'-Diphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)O)C(O)C3OP(=O)(O)O

> <MMDid>
36656

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    4.5980    0.0000    0.0000 N   0  3
    4.5980   -1.0000    0.0000 C   0  0  2  0  0  0
    5.4640   -1.5000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    5.5980    0.0000    0.0000 C   0  0
    4.5980   -3.0000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    2.8660    3.0000    0.0000 C   0  0
    2.8660    4.0000    0.0000 C   0  0
    2.0000    2.5000    0.0000 C   0  0
  2  1  1  6
  1  5  1  0
  1  7  1  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  9  1  0
  5 10  1  0
  6  8  1  0
  8  9  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02099

> <Synonyms>
S-azabisabolene

> <Origin>
Drug

> <PreferredName>
S-azabisabolene

> <Canonical_Smiles>
C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)C

> <MMDid>
36657

> <Molecular_Formula>
C14H26N

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
208.207073

$$$$

  SciTegic01210910592D

 40 44  0  0  1  0            999 V2000
    0.7160   -3.8040    0.0000 N   0  0
    0.7160   -2.9790    0.0000 C   0  0
    1.4300   -2.5660    0.0000 C   0  0
    1.4300   -1.7410    0.0000 C   0  0
    0.7160   -1.3290    0.0000 C   0  0
    0.0010   -1.7410    0.0000 C   0  0
   -0.7130   -1.3290    0.0000 C   0  0
   -0.7130   -0.5040    0.0000 N   0  0
    0.0300   -0.1460    0.0000 C   0  0
    0.6750   -0.6600    0.0000 O   0  0
    0.2140    0.6580    0.0000 N   0  0
    1.0180    0.8420    0.0000 C   0  0
    1.5790    0.2370    0.0000 C   0  0
    1.3360   -0.5510    0.0000 C   0  0
    1.8970   -1.1560    0.0000 C   0  0
    2.7010   -0.9720    0.0000 C   0  0
    2.9440   -0.1840    0.0000 C   0  0
    3.7490    0.0000    0.0000 N   0  0
    2.3830    0.4210    0.0000 C   0  0
   -0.3010    1.3040    0.0000 C   0  0
    0.0570    2.0470    0.0000 C   0  0
    0.8800    2.1080    0.0000 C   0  0
    1.3440    1.4270    0.0000 C   0  0
    2.1670    1.4880    0.0000 C   0  0
    2.5250    2.2320    0.0000 C   0  0
    2.0600    2.9130    0.0000 C   0  0
    1.2380    2.8520    0.0000 C   0  0
   -1.1260    1.3040    0.0000 C   0  0
   -1.4840    2.0470    0.0000 O   0  0
   -1.6400    0.6580    0.0000 C   0  0
   -2.4450    0.8420    0.0000 O   0  0
   -1.4570   -0.1460    0.0000 C   0  0
   -2.1020   -0.6600    0.0000 C   0  0
   -2.8700   -0.3590    0.0000 C   0  0
   -2.9930    0.4570    0.0000 C   0  0
   -3.7610    0.7580    0.0000 C   0  0
   -4.4060    0.2440    0.0000 C   0  0
   -4.2830   -0.5720    0.0000 C   0  0
   -3.5150   -0.8730    0.0000 C   0  0
    0.0010   -2.5660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 40  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 40  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 20 28  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02102
DB02886

> <Synonyms>
DMP450
Dmp450(Inhibitor of Dupont Merck)

> <Origin>
Drug
Drug

> <PreferredName>
DMP450

> <Canonical_Smiles>
Nc1cccc(CN2C(Cc3ccccc3)C(O)C(O)C(Cc4ccccc4)N(Cc5cccc(N)c5)C2O)c1

> <MMDid>
36658

> <Molecular_Formula>
C33H38N4O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.294391

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
    1.0960   -2.5740    0.0000 N   0  0
    1.0960   -1.7490    0.0000 C   0  0
    1.8110   -1.3360    0.0000 N   0  0
    1.8110   -0.5110    0.0000 C   0  0
    2.5250   -0.0990    0.0000 Cl  0  0
    1.0960   -0.0990    0.0000 N   0  0
    0.3820   -0.5110    0.0000 C   0  0
   -0.4030   -0.2560    0.0000 N   0  0
   -0.8880   -0.9240    0.0000 C   0  0
   -0.4030   -1.5910    0.0000 N   0  0
    0.3820   -1.3360    0.0000 C   0  0
   -0.6580    0.5280    0.0000 C   0  0
   -0.1730    1.1960    0.0000 C   0  0
   -0.6580    1.8630    0.0000 C   0  0
   -1.4420    1.6080    0.0000 C   0  0
   -2.1100    2.0930    0.0000 C   0  0
   -2.0230    2.9140    0.0000 O   0  0
   -1.4420    0.7830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02103

> <Synonyms>
2-Chlorodideoxyadenosine

> <Origin>
Drug

> <PreferredName>
2-Chlorodideoxyadenosine

> <Canonical_Smiles>
Nc1nc(Cl)nc2c1ncn2C3CCC(CO)O3

> <MMDid>
36659

> <Molecular_Formula>
C10H12ClN5O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.06795271

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    3.1640    0.6190    0.0000 C   0  0
    3.1640   -0.2060    0.0000 O   0  0
    2.4500   -0.6190    0.0000 C   0  0
    1.7350   -0.2060    0.0000 C   0  0
    1.0210   -0.6190    0.0000 C   0  0
    1.0210   -1.4440    0.0000 C   0  0
    1.7350   -1.8560    0.0000 C   0  0
    1.7350   -2.6810    0.0000 O   0  0
    1.0210   -3.0940    0.0000 C   0  0
    2.4500   -1.4440    0.0000 C   0  0
    3.1640   -1.8560    0.0000 O   0  0
    3.1640   -2.6810    0.0000 C   0  0
    0.3060   -0.2060    0.0000 N   0  0
   -0.4080   -0.6190    0.0000 C   0  0
    0.3060    0.6190    0.0000 C   0  0
   -0.4080    1.0310    0.0000 C   0  0
   -0.4080    1.8560    0.0000 C   0  0
   -1.1230    2.2690    0.0000 N   0  0
   -1.8370    1.8560    0.0000 C   0  0
   -2.5520    2.2690    0.0000 N   0  0
   -3.2660    1.8560    0.0000 C   0  0
   -3.9810    2.2690    0.0000 N   0  0
   -3.2660    1.0310    0.0000 N   0  0
   -2.5520    0.6190    0.0000 C   0  0
   -2.5520   -0.2060    0.0000 N   0  0
   -1.8370    1.0310    0.0000 C   0  0
   -1.1230    0.6190    0.0000 C   0  0
   -1.1230   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5 13  1  0
  6  7  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 27  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 26  2  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02104

> <Synonyms>
2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C

> <MMDid>
36660

> <Molecular_Formula>
C19H24N6O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.190989

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.1020   -1.8860    0.0000 O   0  0
    0.1020   -1.0610    0.0000 C   0  0
    0.8160   -0.6480    0.0000 C   0  0
    0.8160    0.1770    0.0000 C   0  0
    0.1020    0.5890    0.0000 C   0  0
   -0.6120    0.1770    0.0000 C   0  0
   -0.6120   -0.6480    0.0000 C   0  0
   -1.3270   -1.0610    0.0000 O   0  0
   -1.3270    0.5890    0.0000 N   0  3
   -2.0410    0.1770    0.0000 O   0  5
   -1.3270    1.4140    0.0000 O   0  0
    1.5310    0.5890    0.0000 N   0  3
    1.5310    1.4140    0.0000 O   0  5
    2.2460    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  4 12  1  0
  5  6  2  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 12 14  2  0
M  CHG  4   9   1  10  -1  12   1  13  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02105

> <Synonyms>
3,5-Dinitrocatechol

> <Origin>
Drug

> <PreferredName>
3,5-Dinitrocatechol

> <Canonical_Smiles>
Oc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
36661

> <Molecular_Formula>
C6H4N2O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.006938

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.1150   -4.2980    0.0000 O   0  0
   -0.5990   -4.7100    0.0000 C   0  0
   -0.5990   -5.5360    0.0000 O   0  0
   -1.3140   -4.2980    0.0000 C   0  0
   -1.3140   -3.4730    0.0000 C   0  0
   -0.5990   -3.0600    0.0000 C   0  0
   -0.5990   -2.2360    0.0000 C   0  0
    0.1150   -1.8230    0.0000 Br  0  0
   -1.3140   -1.8230    0.0000 C   0  0
   -1.3140   -0.9980    0.0000 O   0  0
   -0.5990   -0.5860    0.0000 C   0  0
    0.1150   -0.9980    0.0000 C   0  0
    0.8300   -0.5860    0.0000 C   0  0
    0.8300    0.2400    0.0000 C   0  0
    1.5440    0.6520    0.0000 O   0  0
    0.1150    0.6520    0.0000 C   0  0
   -0.5990    0.2400    0.0000 C   0  0
    0.1150    1.4770    0.0000 C   0  0
   -0.5990    1.8900    0.0000 O   0  0
    0.8300    1.8900    0.0000 N   0  0
    0.8300    2.7140    0.0000 C   0  0
    1.5440    3.1270    0.0000 C   0  0
    1.5440    3.9520    0.0000 C   0  0
    2.2590    4.3640    0.0000 C   0  0
    2.2590    5.1900    0.0000 C   0  0
    1.5440    5.6020    0.0000 C   0  0
    0.8300    5.1900    0.0000 C   0  0
    0.8300    4.3640    0.0000 C   0  0
   -2.0280   -2.2360    0.0000 C   0  0
   -2.7430   -1.8230    0.0000 Br  0  0
   -2.0280   -3.0600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 31  2  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 29  2  0
 10 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 30  1  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02106

> <Synonyms>
[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid

> <Origin>
Drug

> <PreferredName>
[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid

> <Canonical_Smiles>
OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)C(O)NCCc3ccccc3)c(Br)c1

> <MMDid>
36662

> <Molecular_Formula>
C23H23Br2NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.9942992

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.7140    0.7660    0.0000 C   0  0
    0.7140   -0.0590    0.0000 C   0  0
    1.4290   -0.4710    0.0000 C   0  0
    0.0000   -0.4710    0.0000 C   0  0
   -0.7140   -0.0590    0.0000 C   0  0
   -0.7140    0.7660    0.0000 C   0  0
   -1.4290   -0.4710    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02107

> <Synonyms>
Leucine - Reduced Carbonyl

> <Origin>
Drug

> <PreferredName>
Leucine - Reduced Carbonyl

> <Canonical_Smiles>
CC(C)CC(C)N

> <MMDid>
36663

> <Molecular_Formula>
C6H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.120449

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   -1.0720   -0.2060    0.0000 N   0  0
   -0.3570    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02108

> <Synonyms>
2-Aminoethanimidic Acid

> <Origin>
Drug

> <PreferredName>
2-Aminoethanimidic Acid

> <Canonical_Smiles>
NCC=N

> <MMDid>
36664

> <Molecular_Formula>
C2H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
58.053098

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.5320    0.7170    0.0000 O   0  0
    0.4380   -0.1020    0.0000 N   0  0
   -0.3190   -0.4300    0.0000 C   0  0
   -0.9820    0.0620    0.0000 C   0  0
   -0.8870    0.8810    0.0000 O   0  0
   -1.7390   -0.2660    0.0000 O   0  0
    1.1000   -0.5940    0.0000 C   0  0
    1.8570   -0.2660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02109

> <Synonyms>
Hadacidin

> <Origin>
Drug

> <PreferredName>
Hadacidin

> <Canonical_Smiles>
ON(CC(=O)O)C=O

> <MMDid>
36665

> <Molecular_Formula>
C3H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.021859

$$$$

  SciTegic01210910592D

 43 50  0  0  1  0            999 V2000
    2.6610    0.0120    0.0000 C   0  0
    1.9140    0.4550    0.0000 C   0  0
    1.3600    1.0750    0.0000 C   0  0
    1.8950    1.6510    0.0000 C   0  0
    1.3550    2.2580    0.0000 C   0  0
    1.7720    2.9600    0.0000 C   0  0
    2.5950    2.9780    0.0000 O   0  0
    1.3260    3.6530    0.0000 O   0  0
    0.5710    0.7760    0.0000 C   0  0
   -0.0940    1.1790    0.0000 C   0  0
   -0.7980    0.8440    0.0000 C   0  0
   -1.5230    1.2560    0.0000 C   0  0
   -2.1120    0.6860    0.0000 C   0  0
   -2.9420    0.8880    0.0000 C   0  0
   -1.7240   -0.0670    0.0000 C   0  0
   -0.8880    0.0120    0.0000 N   0  3
   -0.1530   -0.6920    0.0000 Co  0  0
    0.5710   -0.0380    0.0000 N   0  0
    1.7000    0.1270    0.0000 C   0  0
    1.8140   -0.6900    0.0000 C   0  0
    1.1640   -1.1970    0.0000 C   0  0
    1.2780   -2.0140    0.0000 C   0  0
    1.4290   -2.0270    0.0000 C   0  0
    1.2610   -2.8260    0.0000 C   0  0
    0.6220   -2.1020    0.0000 C   0  0
    0.3990   -0.8880    0.0000 N   0  3
    0.0340   -2.5560    0.0000 C   0  0
   -0.6480   -2.2850    0.0000 C   0  0
   -0.8360   -1.4470    0.0000 N   0  0
   -1.6510   -1.4640    0.0000 C   0  0
   -2.0620   -0.7780    0.0000 C   0  0
   -1.9240   -2.2830    0.0000 C   0  0
   -1.2360   -2.7740    0.0000 C   0  0
   -0.6360   -3.4300    0.0000 C   0  0
   -1.1700   -4.0520    0.0000 C   0  0
   -2.3600   -3.0160    0.0000 C   0  0
    1.8680   -0.3980    0.0000 C   0  0
    1.2210    0.2710    0.0000 C   0  0
   -1.6380    2.1100    0.0000 C   0  0
   -0.9900    2.6400    0.0000 C   0  0
   -1.1040    3.4580    0.0000 C   0  0
   -1.8680    3.7670    0.0000 O   0  0
   -0.4530    3.9650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  2  0
  3  4  1  0
  3  9  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 18  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 12 39  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 31  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 17 29  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 26  1  0
 22 23  2  0
 22 37  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 32 36  1  0
 33 34  1  0
 34 35  2  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  CHG  2  16   1  26   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02110

> <Synonyms>
Protoporphyrin Ix Containing Co

> <Origin>
Drug

> <PreferredName>
Protoporphyrin Ix Containing Co

> <Canonical_Smiles>
CC1=C(C=C)C2=CC3=[N+]4C(=Cc5c(C)c(CCC(=O)O)c6C=C7C(=C(C)C8=[N+]7[Co]4(N2C1=C8)n56)CCC(=O)O)C(=C3C)C=C

> <MMDid>
36666

> <Molecular_Formula>
C34H32CoN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
619.1766542

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   -1.0160    0.9640    0.0000 O   0  0
   -0.8760    0.1510    0.0000 C   0  0
   -1.5100   -0.3770    0.0000 O   0  0
   -0.1020   -0.1340    0.0000 C   0  0
    0.1230   -0.9280    0.0000 C   0  0
    0.9470   -0.9600    0.0000 O   0  0
    1.2320   -0.1860    0.0000 N   0  0
    0.5840    0.3240    0.0000 C   0  0
    0.6160    1.1480    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02111

> <Synonyms>
3-Hydroxyisoxazole-4-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-Hydroxyisoxazole-4-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1conc1O

> <MMDid>
36667

> <Molecular_Formula>
C4H3NO4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.006209

$$$$

  SciTegic01210910592D

 37 42  0  0  0  0            999 V2000
   -4.0940    2.9210    0.0000 C   0  0
   -4.0940    2.0960    0.0000 C   0  0
   -4.8090    1.6840    0.0000 N   0  0
   -3.3800    1.6840    0.0000 N   0  0
   -3.3800    0.8580    0.0000 C   0  0
   -2.6650    0.4460    0.0000 C   0  0
   -1.9510    0.8580    0.0000 C   0  0
   -1.9510    1.6840    0.0000 C   0  0
   -2.6650    2.0960    0.0000 C   0  0
   -1.2360    0.4460    0.0000 O   0  0
   -0.5220    0.8580    0.0000 C   0  0
   -0.5220    1.6840    0.0000 C   0  0
    0.1920    2.0960    0.0000 C   0  0
    0.9070    1.6840    0.0000 C   0  0
    0.9070    0.8580    0.0000 C   0  0
    0.1920    0.4460    0.0000 C   0  0
    1.6920    0.6040    0.0000 N   0  0
    1.9470   -0.1810    0.0000 C   0  0
    1.3940   -0.7940    0.0000 C   0  0
    0.5880   -0.6230    0.0000 C   0  0
    0.0360   -1.2360    0.0000 C   0  0
    0.2900   -2.0200    0.0000 C   0  0
   -0.2620   -2.6340    0.0000 C   0  0
   -0.0070   -3.4180    0.0000 C   0  0
    0.8000   -3.5900    0.0000 C   0  0
    1.3520   -2.9760    0.0000 C   0  0
    1.0970   -2.1920    0.0000 C   0  0
    1.6500   -1.5790    0.0000 C   0  0
    1.0550   -4.3740    0.0000 C   0  0
    1.8620   -4.5460    0.0000 N   0  0
    0.5030   -4.9870    0.0000 N   0  0
    2.1760    1.2710    0.0000 C   0  0
    2.9970    1.3570    0.0000 C   0  0
    3.3330    2.1110    0.0000 C   0  0
    2.8480    2.7780    0.0000 C   0  0
    2.0270    2.6920    0.0000 C   0  0
    1.6920    1.9380    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 37  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 32  1  0
 18 19  1  0
 19 20  1  0
 19 28  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02112

> <Synonyms>
Zk-806450

> <Origin>
Drug

> <PreferredName>
Zk-806450

> <Canonical_Smiles>
CC(=N)N1CCC(CC1)Oc2ccc3c4ccccc4n(Cc5ccc6ccc(cc6c5)C(=N)N)c3c2

> <MMDid>
36668

> <Molecular_Formula>
C31H31N5O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.25286

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 C   0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 N   0  0
   -1.4860    0.1650    0.0000 C   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02113

> <Synonyms>
6-Methylpurine

> <Origin>
Drug

> <PreferredName>
6-Methylpurine

> <Canonical_Smiles>
Cc1ncnc2nc[nH]c12

> <MMDid>
36669

> <Molecular_Formula>
C6H6N4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.059246

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
   -0.7140   -1.6500    0.0000 C   0  0
    0.0000   -1.2380    0.0000 C   0  0
    0.7140   -1.6500    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
    0.7140    0.0000    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.0000    1.2380    0.0000 C   0  0
    0.0000    2.0620    0.0000 N   0  0
   -0.7140    0.8250    0.0000 C   0  0
   -0.7140    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02114

> <Synonyms>
Para-Isopropylaniline

> <Origin>
Drug

> <PreferredName>
Para-Isopropylaniline

> <Canonical_Smiles>
CC(C)c1ccc(N)cc1

> <MMDid>
36670

> <Molecular_Formula>
C9H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.104799

$$$$

  SciTegic01210910592D

 26 29  0  0  1  0            999 V2000
    2.8760    1.4910    0.0000 C   0  0
    2.6210    0.7070    0.0000 N   0  0
    1.8360    0.4520    0.0000 C   0  0
    1.1220    0.8640    0.0000 C   0  0
    0.4070    0.4520    0.0000 C   0  0
    0.4070   -0.3730    0.0000 C   0  0
    1.1220   -0.7860    0.0000 C   0  0
    1.8360   -0.3730    0.0000 C   0  0
    2.6210   -0.6280    0.0000 C   0  0
    3.1060    0.0390    0.0000 S   0  0
    3.8940    0.2830    0.0000 O   0  0
    3.8940   -0.2040    0.0000 O   0  0
   -0.3080   -0.7860    0.0000 C   0  0
   -1.0220   -0.3730    0.0000 C   0  0
   -1.7360   -0.7860    0.0000 N   0  0
   -2.4510   -0.3730    0.0000 C   0  0
   -2.4510    0.4520    0.0000 C   0  0
   -1.7360    0.8640    0.0000 C   0  0
   -1.7360    1.6890    0.0000 C   0  0
   -2.4510    2.1020    0.0000 C   0  0
   -3.1650    1.6890    0.0000 C   0  0
   -3.1650    0.8640    0.0000 C   0  0
   -1.7360   -1.6110    0.0000 C   0  0
   -2.4510   -2.0230    0.0000 O   0  0
   -1.0220   -2.0230    0.0000 C   0  0
   -0.3080   -1.6110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02118

> <Synonyms>
CP-271485

> <Origin>
Drug

> <PreferredName>
CP-271485

> <Canonical_Smiles>
CN1c2ccc(cc2CS1(=O)=O)C3CN(Cc4ccccc4)C(=O)CO3

> <MMDid>
36671

> <Molecular_Formula>
C19H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.114379

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -0.0600   -1.7530    0.0000 N   0  0
   -0.0600   -0.9280    0.0000 C   0  0
    0.6550   -0.5160    0.0000 C   0  0
    0.6550    0.3090    0.0000 C   0  0
    1.3690    0.7220    0.0000 C   0  0
    2.0840    0.3090    0.0000 O   0  0
   -0.0600    0.7220    0.0000 C   0  0
   -0.0600    1.5470    0.0000 O   0  0
   -0.7740    0.3090    0.0000 C   0  0
   -1.4880    0.7220    0.0000 O   0  0
   -0.7740   -0.5160    0.0000 C   0  0
   -1.4880   -0.9280    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02120

> <Synonyms>
6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol

> <Origin>
Drug

> <PreferredName>
6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol

> <Canonical_Smiles>
NC1C=C(CO)C(O)C(O)C1O

> <MMDid>
36672

> <Molecular_Formula>
C7H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.084459

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   -0.1530   -2.3280    0.0000 O   0  0
    0.5610   -1.9150    0.0000 B   0  0
    1.2760   -2.3280    0.0000 O   0  0
    0.5610   -1.0900    0.0000 C   0  0
    1.2760   -0.6780    0.0000 C   0  0
    1.2760    0.1470    0.0000 C   0  0
    0.5610    0.5600    0.0000 C   0  0
   -0.1530    0.1470    0.0000 C   0  0
   -0.8680    0.5600    0.0000 N   0  0
   -0.8680    1.3850    0.0000 C   0  0
   -0.1530    1.7970    0.0000 O   0  0
   -1.5820    1.7970    0.0000 C   0  0
   -1.5820    2.6220    0.0000 I   0  0
   -0.1530   -0.6780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 14  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02122

> <Synonyms>
4-iodo-acetamido phenylboronic acid

> <Origin>
Drug

> <PreferredName>
4-iodo-acetamido phenylboronic acid

> <Canonical_Smiles>
OB(O)c1cccc(NC(=O)CI)c1

> <MMDid>
36673

> <Molecular_Formula>
C8H9BINO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.975649

$$$$

  SciTegic01210910592D

 32 35  0  0  1  0            999 V2000
    0.3410   -1.4800    0.0000 C   0  0
    0.8930   -0.8670    0.0000 C   0  0
    1.7000   -1.0390    0.0000 C   0  0
    1.9550   -1.8230    0.0000 C   0  0
    2.7620   -1.9950    0.0000 C   0  0
    3.3140   -1.3820    0.0000 O   0  0
    3.0170   -2.7800    0.0000 N   0  0
    3.8240   -2.9510    0.0000 C   0  0
    4.0790   -3.7360    0.0000 C   0  0
    3.5270   -4.3490    0.0000 O   0  0
    4.8860   -3.9070    0.0000 O   0  0
    0.6380   -0.0830    0.0000 C   0  0
    1.1230    0.5850    0.0000 C   0  0
    0.6380    1.2520    0.0000 C   0  0
   -0.1460    0.9970    0.0000 C   0  0
   -0.8610    1.4100    0.0000 C   0  0
   -0.8610    2.2350    0.0000 C   0  0
   -0.1460    2.6470    0.0000 O   0  0
   -1.5750    2.6470    0.0000 C   0  0
   -2.2900    2.2350    0.0000 C   0  0
   -3.0040    2.6470    0.0000 C   0  0
   -3.7190    2.2350    0.0000 C   0  0
   -4.4330    2.6470    0.0000 O   0  0
   -3.7190    1.4100    0.0000 C   0  0
   -3.0040    0.9970    0.0000 C   0  0
   -2.2900    1.4100    0.0000 C   0  0
   -2.2900    0.5850    0.0000 C   0  0
   -1.5750    0.9970    0.0000 C   0  0
   -1.5750    0.1720    0.0000 C   0  0
   -0.8610   -0.2400    0.0000 C   0  0
   -0.1460    0.1720    0.0000 C   0  0
   -0.2050   -0.6510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 31  1  0
 16 17  1  0
 16 28  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02123

> <Synonyms>
Glycochenodeoxycholic Acid

> <Origin>
Drug

> <PreferredName>
Glycochenodeoxycholic Acid

> <Canonical_Smiles>
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <MMDid>
36674

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.3250   -1.1620    0.0000 N   0  0
    0.3250   -0.3380    0.0000 C   0  0
    1.0390    0.0750    0.0000 C   0  0
    1.7540   -0.3380    0.0000 O   0  0
    1.0390    0.9000    0.0000 C   0  0
    0.3250    1.3120    0.0000 C   0  0
   -0.3900    0.9000    0.0000 C   0  0
   -0.3900    0.0750    0.0000 C   0  0
   -1.1040   -0.3380    0.0000 C   0  0
   -1.1040   -1.1620    0.0000 O   0  0
   -1.8190    0.0750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02124

> <Synonyms>
(2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid

> <Origin>
Drug

> <PreferredName>
(2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid

> <Canonical_Smiles>
NC1C(O)C=CC=C1C(=O)O

> <MMDid>
36675

> <Molecular_Formula>
C7H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.058244

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   -0.2040   -2.7700    0.0000 O   0  0
    0.5100   -2.3570    0.0000 C   0  0
    1.2250   -2.7700    0.0000 O   0  0
    0.5100   -1.5320    0.0000 C   0  0
   -0.2040   -1.1200    0.0000 C   0  0
   -0.2040   -0.2950    0.0000 C   0  0
    0.5100    0.1180    0.0000 C   0  0
    0.5100    0.9430    0.0000 C   0  0
   -0.2040    1.3550    0.0000 C   0  0
   -0.9190    0.9430    0.0000 C   0  0
   -0.9190    0.1180    0.0000 C   0  0
   -0.2040    2.1800    0.0000 C   0  0
   -0.9190    2.5930    0.0000 O   0  0
    0.5100    2.5930    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02126

> <Synonyms>
4-Carboxycinnamic Acid

> <Origin>
Drug

> <PreferredName>
4-Carboxycinnamic Acid

> <Canonical_Smiles>
OC(=O)\C=C\c1ccc(cc1)C(=O)O

> <MMDid>
36676

> <Molecular_Formula>
C10H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04226

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.8250    0.9090    0.0000 C   0  0
    1.2380    0.1950    0.0000 C   0  0
    2.0620    0.1950    0.0000 C   0  0
    0.8250   -0.5200    0.0000 O   0  0
    0.0000   -0.5200    0.0000 P   0  0
    0.0000   -1.3450    0.0000 C   0  0
    0.0000    0.3050    0.0000 O   0  0
   -0.8250   -0.5200    0.0000 O   0  0
   -1.2380    0.1950    0.0000 C   0  0
   -0.8250    0.9090    0.0000 C   0  0
   -2.0620    0.1950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02127

> <Synonyms>
Methylphosphonic Acid Diisopropyl Ester

> <Origin>
Drug

> <PreferredName>
Methylphosphonic Acid Diisopropyl Ester

> <Canonical_Smiles>
CC(C)OP(=O)(C)OC(C)C

> <MMDid>
36677

> <Molecular_Formula>
C7H17O3P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.091532

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
   -3.4330    1.0720    0.0000 O   0  0
   -2.7180    1.4850    0.0000 C   0  0
   -2.0040    1.0720    0.0000 C   0  0
   -2.0040    0.2480    0.0000 O   0  0
   -1.2890    1.4850    0.0000 C   0  0
   -1.2890    2.3100    0.0000 C   0  0
   -2.0040    2.7220    0.0000 C   0  0
   -2.0040    3.5480    0.0000 C   0  0
   -1.2890    3.9600    0.0000 C   0  0
   -1.2890    4.7850    0.0000 C   0  0
   -2.0040    5.1980    0.0000 C   0  0
   -2.7180    4.7850    0.0000 C   0  0
   -2.7180    3.9600    0.0000 C   0  0
   -0.5750    1.0720    0.0000 N   0  0
   -0.5750    0.2480    0.0000 C   0  0
   -1.2890   -0.1650    0.0000 O   0  0
    0.1400   -0.1650    0.0000 C   0  0
    0.8540    0.2480    0.0000 C   0  0
    1.5690   -0.1650    0.0000 C   0  0
    1.5690   -0.9900    0.0000 C   0  0
    2.2830   -1.4020    0.0000 C   0  0
    2.9980   -0.9900    0.0000 C   0  0
    2.9980   -0.1650    0.0000 C   0  0
    2.2830    0.2480    0.0000 C   0  0
    0.1400   -0.9900    0.0000 N   0  0
    0.8540   -1.4020    0.0000 C   0  0
    1.6790   -1.4020    0.0000 O   0  0
    0.8540   -2.2280    0.0000 O   0  0
    1.5690   -2.6400    0.0000 C   0  0
    1.5690   -3.4650    0.0000 C   0  0
    0.8540   -3.8780    0.0000 C   0  0
    0.8540   -4.7020    0.0000 C   0  0
    1.5690   -5.1150    0.0000 C   0  0
    2.2830   -4.7020    0.0000 N   0  0
    2.2830   -3.8780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 25  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02128

> <Synonyms>
[1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester

> <Origin>
Drug

> <PreferredName>
[1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester

> <Canonical_Smiles>
OCC(=O)C(CCc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3

> <MMDid>
36678

> <Molecular_Formula>
C27H29N3O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.210722

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.3570   -1.9250    0.0000 C   0  0
   -0.3570   -1.5120    0.0000 O   0  0
   -0.3570   -0.6880    0.0000 C   0  0
    0.3570   -0.2750    0.0000 C   0  0
    0.3570    0.5500    0.0000 C   0  0
   -0.3570    0.9620    0.0000 C   0  0
   -1.0720    0.5500    0.0000 C   0  0
   -1.0720   -0.2750    0.0000 C   0  0
   -1.7860   -0.6880    0.0000 O   0  0
    1.0720    0.9620    0.0000 C   0  0
    1.0720    1.7880    0.0000 O   0  5
    1.7860    0.5500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  CHG  1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02130

> <Synonyms>
4-Hydroxy-3-Methoxybenzoate

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-3-Methoxybenzoate

> <Canonical_Smiles>
COc1cc(ccc1O)C(=O)[O-]

> <MMDid>
36679

> <Molecular_Formula>
C8H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.033886

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    3.3130   -0.1000    0.0000 C   0  0
    2.5740   -0.4660    0.0000 C   0  0
    1.8870   -0.0080    0.0000 C   0  0
    1.1480   -0.3740    0.0000 C   0  0
    0.4610    0.0830    0.0000 C   0  0
   -0.2780   -0.2830    0.0000 C   0  0
   -0.9650    0.1750    0.0000 C   0  0
   -0.9120    0.9980    0.0000 C   0  0
   -1.7040   -0.1910    0.0000 N   0  0
   -2.3910    0.2660    0.0000 C   0  0
   -3.1300   -0.1000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02131

> <Synonyms>
N-1-Methylheptylformamide

> <Origin>
Drug

> <PreferredName>
N-1-Methylheptylformamide

> <Canonical_Smiles>
CCCCCCC(C)NC=O

> <MMDid>
36680

> <Molecular_Formula>
C9H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.146664

$$$$

  SciTegic01210910592D

 65 73  0  0  1  0            999 V2000
    4.2570    3.3400    0.0000 C   0  0
    3.7380    4.0250    0.0000 C   0  0
    2.9810    4.4570    0.0000 C   0  0
    2.4540    5.1090    0.0000 C   0  0
    2.9980    5.7040    0.0000 C   0  0
    1.6650    4.8300    0.0000 C   0  0
    0.9670    5.2380    0.0000 C   0  0
    0.2560    4.8750    0.0000 C   0  0
    0.1910    4.0580    0.0000 N   0  0
   -0.6620    3.9410    0.0000 C   0  0
   -0.9840    3.2380    0.0000 C   0  0
   -0.5630    2.6000    0.0000 C   0  0
   -0.8320    1.8090    0.0000 C   0  0
   -1.4140    1.1990    0.0000 C   0  0
   -0.1840    1.3550    0.0000 C   0  0
    0.5690    1.1970    0.0000 C   0  0
    0.5540    0.4110    0.0000 C   0  0
   -0.2410    0.1760    0.0000 C   0  0
   -1.0440    0.0070    0.0000 O   0  0
    0.0640   -0.5850    0.0000 O   0  0
   -0.5430   -1.1250    0.0000 C   0  0
   -0.2400   -1.8870    0.0000 C   0  0
   -0.8990   -2.3810    0.0000 C   0  0
   -1.6280   -1.9970    0.0000 C   0  0
   -0.6920   -3.1770    0.0000 C   0  0
   -1.3600   -3.6580    0.0000 C   0  0
   -1.2310   -4.4720    0.0000 C   0  0
   -1.8820   -4.9780    0.0000 C   0  0
   -2.6470   -4.6700    0.0000 C   0  0
   -1.7640   -5.7940    0.0000 C   0  0
   -2.4120   -6.3040    0.0000 C   0  0
   -2.2950   -7.1200    0.0000 C   0  0
   -2.9440   -7.6300    0.0000 C   0  0
   -3.7100   -7.3230    0.0000 C   0  0
   -2.8270   -8.4460    0.0000 C   0  0
   -3.4760   -8.9560    0.0000 C   0  0
   -3.3590   -9.7730    0.0000 C   0  0
   -4.0080  -10.2820    0.0000 C   0  0
   -4.7730   -9.9750    0.0000 C   0  0
   -3.8900  -11.0990    0.0000 C   0  0
    0.4840    1.8640    0.0000 C   0  0
    0.2740    2.6400    0.0000 N   0  3
    0.9160    3.4040    0.0000 Mg  0  6
    1.5740    2.8500    0.0000 N   0  0
    2.7920    2.9980    0.0000 C   0  0
    2.3540    2.6460    0.0000 C   0  0
    2.5340    3.8060    0.0000 C   0  0
    1.6650    4.0280    0.0000 N   0  3
    2.4540    3.2810    0.0000 C   0  0
    2.5400    2.1000    0.0000 C   0  0
    2.5160    1.2620    0.0000 C   0  0
    3.0810    0.7330    0.0000 O   0  0
    1.7200    0.9630    0.0000 C   0  0
    1.4800    0.1160    0.0000 C   0  0
    2.2410   -0.1750    0.0000 O   0  0
    1.2930   -0.7490    0.0000 O   0  0
    0.9750   -1.5360    0.0000 C   0  0
    1.2600    1.6370    0.0000 C   0  0
    1.7680    2.2150    0.0000 C   0  0
    3.3800    3.0860    0.0000 C   0  0
   -1.0650    4.6470    0.0000 C   0  0
   -1.9040    4.6930    0.0000 C   0  0
   -0.5010    5.2360    0.0000 C   0  0
   -0.6170    6.0470    0.0000 C   0  0
   -1.4070    6.2700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 47  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 48  1  0
  7  8  1  0
  8  9  1  0
  8 63  2  0
  9 10  1  0
  9 43  1  0
 10 11  1  0
 10 61  2  0
 11 12  2  0
 12 13  1  0
 12 42  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 41  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 41 42  2  0
 41 58  1  0
 42 43  1  0
 43 44  1  0
 43 48  1  0
 44 45  1  0
 44 59  1  0
 45 46  2  0
 45 49  1  0
 46 47  1  0
 47 48  2  0
 49 50  2  0
 49 60  1  0
 50 51  1  0
 50 59  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53 58  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 58 59  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 64 65  2  0
M  CHG  3  42   1  43  -2  48   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02133
DB02863

> <Synonyms>
Chlorophyll A
Alpha Chlorophyll A

> <Origin>
Drug
Drug

> <PreferredName>
Chlorophyll A

> <Canonical_Smiles>
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C)C(CCC(=O)OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)C6=[N+]5[Mg-2]7(N8C(=CC1=[N+]27)C(=C9C(=O)C(C(=O)OC)C6=C89)C)n34

> <MMDid>
36681

> <Molecular_Formula>
C55H72MgN4O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
995.454739

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   -1.0720   -4.8410    0.0000 O   0  0
   -0.5200   -4.2280    0.0000 C   0  0
   -0.7740   -3.4440    0.0000 C   0  0
   -1.5820   -3.2720    0.0000 O   0  0
   -0.2220   -2.8310    0.0000 C   0  0
    0.5840   -3.0020    0.0000 O   0  0
   -0.4770   -2.0460    0.0000 C   0  0
   -1.2840   -1.8740    0.0000 O   0  0
    0.0750   -1.4330    0.0000 C   0  0
   -0.1800   -0.6480    0.0000 N   0  0
    0.3050    0.0190    0.0000 C   0  0
    1.1300    0.0190    0.0000 O   0  0
   -0.1800    0.6870    0.0000 N   0  0
    0.0750    1.4710    0.0000 C   0  0
    0.8820    1.6430    0.0000 C   0  0
    1.1360    2.4270    0.0000 C   0  0
    1.9440    2.5990    0.0000 C   0  0
    2.1980    3.3840    0.0000 O   0  0
    3.0050    3.5550    0.0000 P   0  0
    2.8340    4.3620    0.0000 O   0  0
    3.1770    2.7480    0.0000 O   0  0
    3.8120    3.7270    0.0000 O   0  0
   -0.9650    0.4320    0.0000 C   0  0
   -0.9650   -0.3930    0.0000 C   0  0
   -1.6790   -0.8060    0.0000 N   0  0
   -2.3940   -0.3930    0.0000 C   0  0
   -3.1080   -0.8060    0.0000 O   0  0
   -2.3940    0.4320    0.0000 N   0  0
   -1.6790    0.8440    0.0000 C   0  0
   -1.6790    1.6690    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 24  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 23  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  2  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02135
DB02711

> <Synonyms>
4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate
4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

> <Origin>
Drug
Drug

> <PreferredName>
4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)CN1C(=O)N(CCCCOP(=O)(O)O)C2=C1NC(=O)NC2=O

> <MMDid>
36682

> <Molecular_Formula>
C14H23N4O11P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.110098

$$$$

  SciTegic01210910592D

 52 53  0  0  1  0            999 V2000
   -4.2590   -1.1900    0.0000 C   0  0
   -4.2590   -2.0150    0.0000 C   0  0
   -3.5450   -2.4270    0.0000 N   0  0
   -2.8300   -2.0150    0.0000 C   0  0
   -2.8300   -1.1900    0.0000 O   0  0
   -2.1160   -2.4270    0.0000 C   0  0
   -2.1160   -3.2520    0.0000 C   0  0
   -1.4020   -2.0150    0.0000 N   0  0
   -0.6870   -2.4270    0.0000 C   0  0
   -0.6870   -3.2520    0.0000 O   0  0
    0.0280   -2.0150    0.0000 C   0  0
    0.0280   -1.1900    0.0000 C   0  0
   -0.6870   -0.7770    0.0000 C   0  0
   -0.6870    0.0480    0.0000 C   0  0
    0.0280    0.4600    0.0000 C   0  0
    0.0280    1.2850    0.0000 N   0  0
   -0.6870    1.6980    0.0000 C   0  0
   -1.4020    1.2850    0.0000 S   0  0
   -1.4020    0.4600    0.0000 C   0  0
   -0.6870    2.5230    0.0000 C   0  0
    0.0280    2.9350    0.0000 N   0  0
    0.0280    3.7600    0.0000 C   0  0
   -0.6870    4.1730    0.0000 O   0  0
    0.7420    4.1730    0.0000 C   0  0
    0.7420    4.9980    0.0000 C   0  0
    1.4560    5.4100    0.0000 C   0  0
    1.4560    6.2350    0.0000 C   0  0
    0.7420    6.6480    0.0000 C   0  0
    0.0280    6.2350    0.0000 C   0  0
    0.0280    5.4100    0.0000 C   0  0
   -1.4020    2.9350    0.0000 C   0  0
   -1.4020    3.7600    0.0000 O   0  0
   -2.1160    2.5230    0.0000 O   0  0
    0.7420    0.0480    0.0000 C   0  0
    0.7420   -0.7770    0.0000 O   0  0
    1.4560    0.4600    0.0000 O   0  0
    0.7420   -2.4270    0.0000 N   0  0
    1.4560   -2.0150    0.0000 C   0  0
    1.4560   -1.1900    0.0000 O   0  0
    2.1710   -2.4270    0.0000 C   0  0
    2.8850   -2.0150    0.0000 C   0  0
    3.6000   -2.4270    0.0000 C   0  0
    4.3140   -2.0150    0.0000 N   0  0
    5.0290   -2.4270    0.0000 C   0  0
    5.0290   -3.2520    0.0000 C   0  0
    5.7430   -2.0150    0.0000 O   0  0
    3.6000   -3.2520    0.0000 C   0  0
    2.8850   -3.6650    0.0000 O   0  0
    4.3140   -3.6650    0.0000 O   0  0
   -4.9740   -2.4270    0.0000 C   0  0
   -4.9740   -3.2520    0.0000 O   0  0
   -5.6880   -2.0150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 50  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 37  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 15 34  1  0
 16 17  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 31  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 47  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 47 48  1  0
 47 49  2  0
 50 51  1  0
 50 52  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02136

> <Synonyms>
Cephalosporin Analog

> <Origin>
Drug

> <PreferredName>
Cephalosporin Analog

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)C(CCC1=C(NC(SC1)C(NC(=O)Cc2ccccc2)C(=O)O)C(=O)O)NC(=O)CCC(NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
36683

> <Molecular_Formula>
C32H42N6O13S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.25306

$$$$

  SciTegic01210910592D

 48 53  0  0  1  0            999 V2000
    4.5600   -4.0480    0.0000 N   0  0
    3.7350   -4.0380    0.0000 C   0  0
    3.3310   -3.3190    0.0000 N   0  0
    2.5060   -3.3100    0.0000 C   0  0
    2.1010   -2.5910    0.0000 O   0  0
    2.0860   -4.0200    0.0000 N   0  0
    2.4900   -4.7390    0.0000 C   0  0
    3.3140   -4.7480    0.0000 C   0  0
    1.2620   -4.0110    0.0000 C   0  0
    0.7860   -3.3400    0.0000 O   0  0
   -0.0010   -3.5860    0.0000 C   0  0
   -0.6740   -3.1260    0.0000 C   0  0
   -0.5400   -2.3210    0.0000 O   0  0
   -1.2400   -1.8470    0.0000 P   0  0
   -1.7640   -2.5080    0.0000 O   0  0
   -0.5670   -1.3450    0.0000 O   0  0
   -1.8660   -1.2740    0.0000 O   0  0
   -1.8630   -0.4330    0.0000 P   0  0
   -2.7000   -0.3590    0.0000 O   0  0
   -1.0240   -0.4000    0.0000 O   0  0
   -1.7340    0.4000    0.0000 O   0  0
   -0.9450    0.6800    0.0000 C   0  0
   -0.7350    1.5510    0.0000 C   0  0
    0.0020    1.8620    0.0000 O   0  0
    0.0910    2.6590    0.0000 C   0  0
    0.8040    2.9830    0.0000 N   0  0
    0.8840    3.8000    0.0000 C   0  0
    1.6190    4.1200    0.0000 N   0  0
    1.7120    4.9400    0.0000 C   0  0
    2.4660    5.2650    0.0000 N   0  0
    1.0470    5.4340    0.0000 N   0  0
    0.2900    5.1060    0.0000 C   0  0
   -0.3730    5.5960    0.0000 O   0  0
    0.2020    4.3020    0.0000 C   0  0
   -0.5340    3.9660    0.0000 N   0  0
   -0.6080    3.1790    0.0000 C   0  0
   -1.3850    2.8300    0.0000 C   0  0
   -1.3850    2.0420    0.0000 C   0  0
   -2.0860    1.7180    0.0000 S   0  0
   -2.6610    2.3860    0.0000 Mo  0  5
   -3.1350    3.1280    0.0000 O   0  0
   -2.7640    1.5490    0.0000 O   0  5
   -3.5720    2.1880    0.0000 O   0  3
   -2.2200    3.1120    0.0000 S   0  0
   -0.0110   -4.4100    0.0000 C   0  0
   -0.6870   -4.8860    0.0000 O   0  0
    0.7690   -4.6740    0.0000 C   0  0
    1.0140   -5.4600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 47  1  0
 10 11  1  0
 11 12  1  0
 11 45  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 38  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  0
 26 27  1  0
 27 28  1  0
 27 34  2  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 44  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 40 44  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
M  CHG  3  40  -1  42  -1  43   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02137

> <Synonyms>
Molybdenum Cofactor

> <Origin>
Drug

> <PreferredName>
Molybdenum Cofactor

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC4Nc5nc(N)nc(O)c5NC4C6=C3S[Mo-](O)([OH2+])([O-])S6)C(O)C2O

> <MMDid>
36684

> <Molecular_Formula>
C19H27MoN8O16P2S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
840.952434

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    1.6480    0.4700    0.0000 C   0  0
    1.2360   -0.2440    0.0000 C   0  0
    0.4110   -0.2440    0.0000 O   0  0
   -0.0020   -0.9590    0.0000 P   0  0
   -0.4140   -1.6730    0.0000 O   0  0
   -0.7160   -0.5460    0.0000 C   0  0
   -0.7160    0.2780    0.0000 C   0  0
   -0.0020    0.6910    0.0000 C   0  0
   -0.0020    1.5160    0.0000 C   0  0
   -0.7160    1.9280    0.0000 C   0  0
   -0.7160    2.7540    0.0000 C   0  0
   -1.4310    1.5160    0.0000 C   0  0
   -1.4310    0.6910    0.0000 C   0  0
    0.7130   -1.3720    0.0000 O   0  0
    0.7130   -2.1960    0.0000 C   0  0
    1.4270   -2.6090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02138

> <Synonyms>
Diethyl 4-Methylbenzylphosphonate

> <Origin>
Drug

> <PreferredName>
Diethyl 4-Methylbenzylphosphonate

> <Canonical_Smiles>
CCOP(=O)(Cc1ccc(C)cc1)OCC

> <MMDid>
36685

> <Molecular_Formula>
C12H19O3P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.107182

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    1.9090    3.8780    0.0000 C   0  0
    2.6240    3.4660    0.0000 N   0  0
    3.3380    3.8780    0.0000 C   0  0
    3.3380    4.7030    0.0000 C   0  0
    4.0530    5.1160    0.0000 C   0  0
    2.6240    2.6410    0.0000 C   0  0
    1.9090    2.2280    0.0000 C   0  0
    1.9090    1.4030    0.0000 C   0  0
    1.1950    0.9910    0.0000 C   0  0
    1.1950    0.1660    0.0000 O   0  0
    0.4800   -0.2470    0.0000 C   0  0
   -0.2340    0.1660    0.0000 C   0  0
   -0.9490   -0.2470    0.0000 C   0  0
   -1.7330    0.0080    0.0000 N   0  0
   -1.9880    0.7930    0.0000 C   0  0
   -2.2180   -0.6590    0.0000 N   0  0
   -1.7330   -1.3270    0.0000 C   0  0
   -1.9880   -2.1120    0.0000 C   0  0
   -2.7950   -2.2830    0.0000 C   0  0
   -3.0500   -3.0680    0.0000 C   0  0
   -2.4980   -3.6810    0.0000 C   0  0
   -2.7530   -4.4650    0.0000 Br  0  0
   -1.6910   -3.5090    0.0000 C   0  0
   -1.4360   -2.7250    0.0000 C   0  0
   -0.9490   -1.0720    0.0000 C   0  0
   -0.2340   -1.4840    0.0000 C   0  0
    0.4800   -1.0720    0.0000 C   0  0
    1.1950   -1.4840    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 27  2  0
 12 13  2  0
 13 14  1  0
 13 25  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 25  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02139

> <Synonyms>
(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine

> <Origin>
Drug

> <PreferredName>
(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine

> <Canonical_Smiles>
CN(CC=C)C\C=C\COc1cc2c(cc1F)c(nn2C)c3ccc(Br)cc3

> <MMDid>
36686

> <Molecular_Formula>
C22H23BrFN3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.1008528

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   -0.7080    3.6740    0.0000 C   0  0
   -0.2960    2.9600    0.0000 N   0  0
    0.4190    3.3720    0.0000 C   0  0
   -0.2960    2.1350    0.0000 C   0  0
    0.4190    1.7220    0.0000 O   0  0
   -1.0100    1.7220    0.0000 C   0  0
   -1.7250    2.1350    0.0000 C   0  0
   -1.7250    2.9600    0.0000 C   0  0
   -1.0100    3.3720    0.0000 C   0  0
   -1.0100    4.1970    0.0000 C   0  0
   -1.7250    4.6100    0.0000 C   0  0
   -2.4390    4.1970    0.0000 C   0  0
   -2.4390    3.3720    0.0000 C   0  0
   -1.0100    0.8970    0.0000 N   0  0
   -0.2960    0.4850    0.0000 C   0  0
    0.4190    0.8970    0.0000 O   0  0
   -0.2960   -0.3400    0.0000 C   0  0
   -1.0100   -0.7530    0.0000 O   0  0
    0.4190   -0.7530    0.0000 C   0  0
    0.4190   -1.5780    0.0000 C   0  0
   -0.2960   -1.9900    0.0000 O   0  0
    1.1330   -1.9900    0.0000 N   0  0
    1.1330   -2.8150    0.0000 C   0  0
    1.8480   -3.2280    0.0000 C   0  0
    1.8480   -4.0530    0.0000 C   0  0
    1.1330   -4.4650    0.0000 C   0  0
    1.1330   -5.2900    0.0000 C   0  0
    1.8480   -5.7030    0.0000 C   0  0
    2.5620   -5.2900    0.0000 C   0  0
    2.5620   -4.4650    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02140

> <Synonyms>
N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide

> <Origin>
Drug

> <PreferredName>
N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide

> <Canonical_Smiles>
CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2

> <MMDid>
36687

> <Molecular_Formula>
C22H26N4O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.195406

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    1.4290   -2.8880    0.0000 N   0  0
    0.7140   -3.3000    0.0000 C   0  0
    0.7140   -4.1250    0.0000 N   0  0
    0.0000   -2.8880    0.0000 S   0  0
    0.0000   -2.0620    0.0000 C   0  0
   -0.7140   -1.6500    0.0000 C   0  0
   -0.7140   -0.8250    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
    0.0000    0.4120    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
   -0.7140    1.6500    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
    0.0000    2.8880    0.0000 S   0  0
    0.7140    3.3000    0.0000 C   0  0
    1.4290    2.8880    0.0000 N   0  0
    0.7140    4.1250    0.0000 N   0  0
   -1.4290    0.4120    0.0000 C   0  0
   -1.4290   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 17  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02141

> <Synonyms>
S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

> <Origin>
Drug

> <PreferredName>
S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

> <Canonical_Smiles>
NC(=N)SCCc1ccc(CCSC(=N)N)cc1

> <MMDid>
36688

> <Molecular_Formula>
C12H18N4S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.097288

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   -0.8870   -0.8810    0.0000 C   0  0
   -0.9820   -0.0620    0.0000 C   0  0
   -1.7390    0.2660    0.0000 C   0  0
   -0.3190    0.4300    0.0000 N   0  0
    0.4380    0.1020    0.0000 C   0  0
    0.5320   -0.7170    0.0000 N   0  0
    1.1000    0.5940    0.0000 N   0  0
    1.8570    0.2660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02143

> <Synonyms>
N-Isopropyl-N'-Hydroxyguanidine

> <Origin>
Drug

> <PreferredName>
N-Isopropyl-N'-Hydroxyguanidine

> <Canonical_Smiles>
CC(C)NC(=N)NO

> <MMDid>
36689

> <Molecular_Formula>
C4H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.090212

$$$$

  SciTegic01210910592D

 57 57  0  0  1  0            999 V2000
    5.9160  -11.8100    0.0000 C   0  0
    5.2020  -11.3980    0.0000 C   0  0
    5.2020  -10.5730    0.0000 C   0  0
    4.4870  -10.1600    0.0000 C   0  0
    4.4870   -9.3360    0.0000 C   0  0
    3.7730   -8.9230    0.0000 C   0  0
    3.7730   -8.0980    0.0000 C   0  0
    3.0580   -7.6860    0.0000 C   0  0
    3.0580   -6.8600    0.0000 C   0  0
    2.3440   -6.4480    0.0000 C   0  0
    2.3440   -5.6230    0.0000 C   0  0
    1.6300   -5.2100    0.0000 C   0  0
    1.6300   -4.3860    0.0000 C   0  0
    0.9150   -3.9730    0.0000 C   0  0
    0.9150   -3.1480    0.0000 C   0  0
    0.2010   -2.7360    0.0000 C   0  0
   -0.5140   -3.1480    0.0000 O   0  0
    0.2010   -1.9100    0.0000 O   0  0
   -0.5140   -1.4980    0.0000 C   0  0
   -0.5140   -0.6730    0.0000 C   0  0
    0.2010   -0.2600    0.0000 C   0  0
    0.9150   -0.6730    0.0000 O   0  0
    1.6300   -0.2600    0.0000 P   0  0
    2.0420   -0.9750    0.0000 O   0  0
    1.2170    0.4540    0.0000 O   0  5
    2.3440    0.1520    0.0000 O   0  0
    2.3440    0.9770    0.0000 C   0  0
    3.0580    1.3900    0.0000 C   0  0
    3.7730    0.9770    0.0000 O   0  0
    3.0580    2.2140    0.0000 C   0  0
    3.7730    2.6270    0.0000 O   0  0
    2.3440    2.6270    0.0000 C   0  0
    2.3440    3.4520    0.0000 O   0  0
    1.6300    2.2140    0.0000 C   0  0
    0.9150    2.6270    0.0000 O   0  0
    1.6300    1.3900    0.0000 C   0  0
    0.9150    0.9770    0.0000 O   0  0
   -1.2280   -0.2600    0.0000 O   0  0
   -1.2280    0.5640    0.0000 C   0  0
   -0.5140    0.9770    0.0000 O   0  0
   -1.9430    0.9770    0.0000 C   0  0
   -1.9430    1.8020    0.0000 C   0  0
   -2.6570    2.2140    0.0000 C   0  0
   -2.6570    3.0400    0.0000 C   0  0
   -3.3720    3.4520    0.0000 C   0  0
   -3.3720    4.2770    0.0000 C   0  0
   -4.0860    4.6900    0.0000 C   0  0
   -4.0860    5.5140    0.0000 C   0  0
   -4.8010    5.9270    0.0000 C   0  0
   -4.8010    6.7520    0.0000 C   0  0
   -5.5150    7.1640    0.0000 C   0  0
   -5.5150    7.9900    0.0000 C   0  0
   -6.2300    8.4020    0.0000 C   0  0
   -6.2300    9.2270    0.0000 C   0  0
   -6.9440    9.6400    0.0000 C   0  0
   -6.9440   10.4640    0.0000 C   0  0
   -7.6590   10.8770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 38  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  CHG  1  25  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02144

> <Synonyms>
1,2-Diacyl-Sn-Glycero-3-Phosphoinositol

> <Origin>
Drug

> <PreferredName>
1,2-Diacyl-Sn-Glycero-3-Phosphoinositol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
36690

> <Molecular_Formula>
C43H80O13P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
835.533108

$$$$

  SciTegic01210910592D

 33 33  0  0  1  0            999 V2000
    1.5160   -4.3750    0.0000 C   0  0
    1.5160   -3.5500    0.0000 C   0  0
    0.8010   -3.1380    0.0000 N   0  0
    0.8010   -2.3120    0.0000 C   0  0
    1.5160   -1.9000    0.0000 N   0  0
    1.5160   -1.0750    0.0000 C   0  0
    2.2300   -0.6620    0.0000 N   0  0
    2.9440   -1.0750    0.0000 C   0  0
    2.9440   -1.9000    0.0000 C   0  0
    3.6590   -0.6620    0.0000 C   0  0
    0.8010   -0.6620    0.0000 N   0  0
    0.0870   -1.0750    0.0000 C   0  0
   -0.6280   -0.6620    0.0000 S   0  0
   -0.6280    0.1620    0.0000 C   0  0
   -1.3420    0.5750    0.0000 C   0  0
   -1.3420    1.4000    0.0000 N   0  0
   -0.6280    1.8120    0.0000 C   0  0
    0.0870    1.4000    0.0000 O   0  0
   -0.6280    2.6380    0.0000 C   0  0
    0.0870    3.0500    0.0000 C   0  0
    0.0870    3.8750    0.0000 C   0  0
   -0.6280    4.2880    0.0000 N   0  0
    0.8010    4.2880    0.0000 C   0  0
    1.5160    3.8750    0.0000 O   0  0
    0.8010    5.1120    0.0000 O   0  0
   -2.0570    0.1620    0.0000 C   0  0
   -2.7710    0.5750    0.0000 O   0  0
   -2.0570   -0.6620    0.0000 N   0  0
   -2.7710   -1.0750    0.0000 C   0  0
   -2.7710   -1.9000    0.0000 C   0  0
   -2.0570   -2.3120    0.0000 O   0  0
   -3.4860   -2.3120    0.0000 O   0  0
    0.0870   -1.9000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 33  2  0
  5  6  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 11 12  2  0
 12 13  1  0
 12 33  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 26  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02146

> <Synonyms>
Atrazine Glutathione Conjugate

> <Origin>
Drug

> <PreferredName>
Atrazine Glutathione Conjugate

> <Canonical_Smiles>
CCNc1nc(NC(C)C)nc(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)n1

> <MMDid>
36691

> <Molecular_Formula>
C18H30N8O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.200903

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    1.1600   -1.4290    0.0000 O   0  5
    0.4170   -1.0070    0.0000 V   0  5
    0.1900   -1.8310    0.0000 O   0  3
    0.9890   -0.4100    0.0000 O   0  0
    1.0070    0.4170    0.0000 V   0  5
    1.4290    1.1600    0.0000 O   0  5
    1.8310    0.1900    0.0000 O   0  3
    0.4100    0.9890    0.0000 O   0  0
   -0.4170    1.0070    0.0000 V   0  5
   -1.1600    1.4290    0.0000 O   0  5
   -0.1900    1.8310    0.0000 O   0  3
   -0.9890    0.4100    0.0000 O   0  0
   -1.0070   -0.4170    0.0000 V   0  5
   -1.4290   -1.1600    0.0000 O   0  5
   -1.8310   -0.1900    0.0000 O   0  3
   -0.4100   -0.9890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  8   1  -1   2  -1   3   1   5  -1   6  -1   7   1   9  -1  10  -1
M  CHG  4  11   1  13  -1  14  -1  15   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02147

> <Synonyms>
Cyclo-Tetrametavanadate

> <Origin>
Drug

> <PreferredName>
Cyclo-Tetrametavanadate

> <Canonical_Smiles>
[OH2+][VH2-]1([O-])O[VH2-]([OH2+])([O-])O[VH2-]([OH2+])([O-])O[VH2-]([OH2+])([O-])O1

> <MMDid>
36692

> <Molecular_Formula>
H16O12V4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
4

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
407.8506352

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
    0.0510   -2.6810    0.0000 C   0  0
    0.7660   -2.2690    0.0000 C   0  0
    1.4800   -2.6810    0.0000 O   0  0
    0.7660   -1.4440    0.0000 C   0  0
    1.4800   -1.0310    0.0000 N   0  0
    0.0510   -1.0310    0.0000 C   0  0
    0.0510   -0.2060    0.0000 O   0  0
   -0.6630    0.2060    0.0000 C   0  0
   -0.6630    1.0310    0.0000 C   0  0
    0.0510    1.4440    0.0000 C   0  0
    0.0510    2.2690    0.0000 C   0  0
   -0.6630    2.6810    0.0000 C   0  0
   -1.3780    2.2690    0.0000 C   0  0
   -1.3780    1.4440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02148

> <Synonyms>
3-Amino-4-Oxybenzyl-2-Butanone

> <Origin>
Drug

> <PreferredName>
3-Amino-4-Oxybenzyl-2-Butanone

> <Canonical_Smiles>
CC(=O)C(N)COCc1ccccc1

> <MMDid>
36693

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -0.1080   -1.8460    0.0000 O   0  0
    0.1470   -1.0610    0.0000 C   0  0
    0.9320   -0.8060    0.0000 C   0  0
    1.5990   -1.2910    0.0000 O   0  0
    0.9320    0.0190    0.0000 C   0  0
    1.7160   -0.2360    0.0000 N   0  0
    2.2010    0.4310    0.0000 C   0  0
    3.0260    0.4310    0.0000 O   0  0
    1.7160    1.0990    0.0000 N   0  0
    0.9320    0.8440    0.0000 C   0  0
    0.2640    1.3290    0.0000 O   0  0
    0.1470    0.2740    0.0000 O   0  0
   -0.3380   -0.3940    0.0000 C   0  0
   -1.1630   -0.3940    0.0000 C   0  0
   -1.5760    0.3210    0.0000 O   0  0
   -2.4000    0.3210    0.0000 P   0  0
   -2.4000   -0.5040    0.0000 O   0  0
   -2.4000    1.1460    0.0000 O   0  0
   -3.2260    0.3210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 10  1  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02150
DB02493

> <Synonyms>
Hydantocidin-5'-Monophosphate
Hydantocidin-5'-Phosphate

> <Origin>
Drug
Drug

> <PreferredName>
Hydantocidin-5'-Monophosphate

> <Canonical_Smiles>
OC1C(O)C2(NC(=O)NC2=O)OC1COP(=O)(O)O

> <MMDid>
36694

> <Molecular_Formula>
C7H11N2O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.02022

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    2.4950   -0.2700    0.0000 C   0  0
    1.7150   -0.5400    0.0000 S   0  0
    1.0910    0.0000    0.0000 C   0  0
    0.3120   -0.2700    0.0000 C   0  0
   -0.3120    0.2700    0.0000 C   0  0
   -0.1560    1.0800    0.0000 N   0  0
   -1.0910    0.0000    0.0000 P   0  0
   -0.8210   -0.7800    0.0000 O   0  0
   -1.3610    0.7800    0.0000 O   0  0
   -1.8710   -0.2700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02151

> <Synonyms>
Methionine Phosphonate

> <Origin>
Drug

> <PreferredName>
Methionine Phosphonate

> <Canonical_Smiles>
CSCCC(N)P(=O)(O)O

> <MMDid>
36695

> <Molecular_Formula>
C4H12NO3PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.027552

$$$$

  SciTegic01210910592D

 35 42  0  0  1  0            999 V2000
   -2.1140   -1.9380    0.0000 C   0  0
   -1.5640   -1.2370    0.0000 O   0  0
   -1.4900   -0.2140    0.0000 C   0  0
   -2.2390   -0.0990    0.0000 O   0  0
   -0.9300    0.7450    0.0000 C   0  0
   -1.7290    0.3870    0.0000 O   0  0
    0.0500    0.8060    0.0000 C   0  0
    0.3100    1.6170    0.0000 C   0  0
   -0.3680    1.9760    0.0000 O   0  0
   -1.0050    1.4060    0.0000 C   0  0
   -1.3420    2.1120    0.0000 C   0  0
   -0.5180    0.5610    0.0000 N   0  0
   -1.1960    0.2740    0.0000 C   0  0
   -1.9220    0.8560    0.0000 C   0  0
   -2.6410    0.4900    0.0000 C   0  0
   -2.7560   -0.3500    0.0000 C   0  0
   -2.0710   -0.8320    0.0000 C   0  0
   -1.1960   -0.5500    0.0000 C   0  0
   -0.2830   -0.7220    0.0000 C   0  0
    0.3540   -1.3510    0.0000 C   0  0
    0.3320   -2.2040    0.0000 C   0  0
    1.1020   -2.4940    0.0000 N   0  0
    1.6150   -1.8580    0.0000 C   0  0
    2.3350   -2.3160    0.0000 O   0  0
    1.1390   -1.1360    0.0000 C   0  0
    1.3310   -0.2880    0.0000 C   0  0
    2.0040    0.1950    0.0000 C   0  0
    2.8180    0.0680    0.0000 C   0  0
    3.3340    0.7090    0.0000 C   0  0
    3.0300    1.4840    0.0000 C   0  0
    2.2180    1.6120    0.0000 C   0  0
    1.7300    0.9910    0.0000 C   0  0
    0.9450    1.0230    0.0000 N   0  0
    0.7040    0.2550    0.0000 C   0  0
    0.0090    0.0240    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5 10  1  0
  7  8  1  0
  8  9  1  0
  8 33  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 35  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 35  2  0
 20 21  1  0
 20 25  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 34  2  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02152

> <Synonyms>
K-252a

> <Origin>
Drug

> <PreferredName>
K-252a

> <Canonical_Smiles>
COC(=O)C1(O)CC2OC1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <MMDid>
36696

> <Molecular_Formula>
C27H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.148122

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    0.3570    1.4440    0.0000 O   0  0
   -0.3570    1.0310    0.0000 C   0  0
   -1.0720    1.4440    0.0000 O   0  0
   -0.3570    0.2060    0.0000 C   0  0
   -1.0720   -0.2060    0.0000 C   0  0
   -1.7860    0.2060    0.0000 C   0  0
   -1.7860    1.0310    0.0000 C   0  0
   -2.5010    1.4440    0.0000 C   0  0
   -3.2150    1.0310    0.0000 C   0  0
   -4.0000    1.2860    0.0000 O   0  0
   -4.4850    0.6190    0.0000 C   0  0
   -4.0000   -0.0490    0.0000 O   0  0
   -3.2150    0.2060    0.0000 C   0  0
   -2.5010   -0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 C   0  0
    1.7860   -0.2060    0.0000 C   0  0
    1.7860   -1.0310    0.0000 C   0  0
    2.5010   -1.4440    0.0000 C   0  0
    3.2150   -1.0310    0.0000 C   0  0
    4.0000   -1.2860    0.0000 O   0  0
    4.4850   -0.6190    0.0000 C   0  0
    4.0000    0.0490    0.0000 O   0  0
    3.2150   -0.2060    0.0000 C   0  0
    2.5010    0.2060    0.0000 C   0  0
    0.3570   -1.0310    0.0000 C   0  0
   -0.3570   -1.4440    0.0000 O   0  0
    1.0720   -1.4440    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 15 26  1  0
 16 17  1  0
 17 18  1  0
 17 25  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 24  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02154

> <Synonyms>
2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid

> <Origin>
Drug

> <PreferredName>
2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid

> <Canonical_Smiles>
OC(=O)C(Cc1ccc2OCOc2c1)C(Cc3ccc4OCOc4c3)C(=O)O

> <MMDid>
36697

> <Molecular_Formula>
C20H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.10017

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
    0.1020   -5.0650    0.0000 C   0  0
    0.1020   -4.2400    0.0000 C   0  0
   -0.6130   -3.8270    0.0000 C   0  0
   -1.3270   -4.2400    0.0000 C   0  0
   -0.6130   -3.0020    0.0000 C   0  0
    0.1020   -2.5900    0.0000 C   0  0
    0.1020   -1.7650    0.0000 C   0  0
   -0.6130   -1.3520    0.0000 C   0  0
   -1.3270   -1.7650    0.0000 C   0  0
   -1.3270   -2.5900    0.0000 C   0  0
   -2.0420   -3.0020    0.0000 O   0  0
    0.8160   -1.3520    0.0000 C   0  0
    0.8160   -0.5270    0.0000 O   0  0
    1.5310   -1.7650    0.0000 N   0  0
    2.2450   -1.3520    0.0000 C   0  0
    2.9270   -1.8170    0.0000 C   0  0
    3.7150   -1.5740    0.0000 N   0  0
    4.0160   -0.8060    0.0000 C   0  0
    3.6040   -0.0920    0.0000 C   0  0
    2.7880    0.0310    0.0000 C   0  0
    2.1840   -0.5300    0.0000 C   0  0
    1.4160   -0.2280    0.0000 O   0  0
    1.2930    0.5880    0.0000 C   0  0
    1.9380    1.1020    0.0000 O   0  0
    0.5250    0.8890    0.0000 C   0  0
    0.4020    1.7050    0.0000 C   0  0
   -0.3660    2.0060    0.0000 C   0  0
   -1.0110    1.4920    0.0000 C   0  0
   -0.8880    0.6760    0.0000 C   0  0
   -0.1200    0.3740    0.0000 C   0  0
   -1.7790    1.7930    0.0000 C   0  0
   -2.4240    1.2790    0.0000 O   0  0
   -1.9020    2.6090    0.0000 C   0  0
   -1.2570    3.1230    0.0000 C   0  0
   -1.3800    3.9390    0.0000 C   0  0
   -0.7350    4.4530    0.0000 O   0  0
    0.0330    4.1520    0.0000 C   0  0
   -2.1480    4.2400    0.0000 C   0  0
   -2.7930    3.7260    0.0000 C   0  0
   -2.6700    2.9100    0.0000 C   0  0
   -3.3150    2.3960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 31  1  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 40  2  0
 34 35  2  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02155

> <Synonyms>
Balanol Analog 8

> <Origin>
Drug

> <PreferredName>
Balanol Analog 8

> <Canonical_Smiles>
CCC(C)c1cc(ccc1O)C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O

> <MMDid>
36698

> <Molecular_Formula>
C32H36N2O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.252253

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    3.1990   -1.9910    0.0000 C   0  0
    2.5310   -1.5060    0.0000 S   0  0
    1.7770   -1.8420    0.0000 C   0  0
    1.1100   -1.3570    0.0000 C   0  0
    1.1100   -0.5320    0.0000 N   0  0
    0.3250   -0.2770    0.0000 C   0  0
   -0.1600   -0.9440    0.0000 C   0  0
   -0.9840   -0.9440    0.0000 O   0  0
    0.3250   -1.6120    0.0000 C   0  0
    0.0700   -2.3960    0.0000 O   0  0
    0.0700    0.5080    0.0000 C   0  0
    0.5550    1.1750    0.0000 C   0  0
    0.0700    1.8430    0.0000 N   0  0
   -0.7140    1.5880    0.0000 C   0  0
   -1.4290    2.0000    0.0000 C   0  0
   -1.4290    2.8250    0.0000 N   0  0
   -2.1430    1.5880    0.0000 N   0  0
   -2.1430    0.7630    0.0000 C   0  0
   -1.4290    0.3500    0.0000 N   0  0
   -0.7140    0.7630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  2  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02158

> <Synonyms>
(1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol

> <Origin>
Drug

> <PreferredName>
(1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol

> <Canonical_Smiles>
CSCC1NC(C(O)C1O)c2c[nH]c3C(N)NC=Nc23

> <MMDid>
36699

> <Molecular_Formula>
C12H19N5O2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.125946

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    3.0960    0.2750    0.0000 C   0  0
    2.3820   -0.1380    0.0000 C   0  0
    1.6670    0.2750    0.0000 C   0  0
    0.9530   -0.1380    0.0000 C   0  0
    0.9530   -0.9620    0.0000 O   0  0
    0.2380    0.2750    0.0000 S   0  0
   -0.4760   -0.1380    0.0000 C   0  0
   -1.1910    0.2750    0.0000 C   0  0
   -1.1910    1.1000    0.0000 N   0  0
   -1.9050   -0.1380    0.0000 C   0  0
   -1.9050   -0.9620    0.0000 O   0  0
   -2.6200    0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02160

> <Synonyms>
S-Butyryl-Cystein

> <Origin>
Drug

> <PreferredName>
S-Butyryl-Cystein

> <Canonical_Smiles>
CCCC(=O)SCC(N)C(=O)O

> <MMDid>
36700

> <Molecular_Formula>
C7H13NO3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.061615

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
   -1.1420    1.3820    0.0000 C   0  0
   -0.3840    1.7520    0.0000 N   0  0
    0.4040    2.2410    0.0000 C   0  0
    0.1300    2.9890    0.0000 C   0  0
   -0.6970    2.9490    0.0000 C   0  0
   -0.8660    2.0740    0.0000 C   0  0
   -0.4800    1.1080    0.0000 C   0  0
    0.3840    0.9490    0.0000 C   0  0
    0.8980    1.5900    0.0000 C   0  0
    0.8180    0.2790    0.0000 O   0  0
    0.2820   -0.3400    0.0000 C   0  0
   -0.5390   -0.2810    0.0000 O   0  0
    0.7110   -1.0430    0.0000 C   0  0
    1.5350   -1.0590    0.0000 O   0  0
    0.2610   -1.7320    0.0000 C   0  0
   -0.5630   -1.7030    0.0000 C   0  0
   -1.0000   -2.4030    0.0000 C   0  0
   -0.6130   -3.1310    0.0000 C   0  0
    0.2120   -3.1600    0.0000 C   0  0
    0.6480   -2.4600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02161

> <Synonyms>
Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester

> <Origin>
Drug

> <PreferredName>
Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester

> <Canonical_Smiles>
CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

> <MMDid>
36701

> <Molecular_Formula>
C16H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.152144

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    3.7080   -3.2400    0.0000 C   0  0
    3.0400   -2.7550    0.0000 C   0  0
    3.1260   -1.9350    0.0000 N   0  0
    2.4590   -1.4500    0.0000 S   0  0
    2.9440   -0.7820    0.0000 O   0  0
    1.9740   -2.1170    0.0000 O   0  0
    1.7920   -0.9650    0.0000 O   0  0
    1.0380   -1.3000    0.0000 C   0  0
    0.3700   -0.8150    0.0000 C   0  0
    0.3700    0.0100    0.0000 O   0  0
   -0.4140    0.2640    0.0000 C   0  0
   -0.8990   -0.4030    0.0000 C   0  0
   -1.7240   -0.4030    0.0000 O   0  0
   -0.4140   -1.0700    0.0000 C   0  0
   -0.6690   -1.8550    0.0000 O   0  0
   -0.6690    1.0490    0.0000 N   0  0
   -0.1840    1.7170    0.0000 C   0  0
   -0.6690    2.3840    0.0000 N   0  0
   -1.4540    2.1290    0.0000 C   0  0
   -2.1680    2.5420    0.0000 C   0  0
   -2.1680    3.3670    0.0000 N   0  0
   -2.8830    2.1290    0.0000 N   0  0
   -2.8830    1.3040    0.0000 C   0  0
   -2.1680    0.8920    0.0000 N   0  0
   -1.4540    1.3040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 25  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02162

> <Synonyms>
5'-O-(N-Ethyl-Sulfamoyl)Adenosine

> <Origin>
Drug

> <PreferredName>
5'-O-(N-Ethyl-Sulfamoyl)Adenosine

> <Canonical_Smiles>
CCNS(=O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
36702

> <Molecular_Formula>
C12H18N6O6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.100855

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.7420    0.0000 C   0  0
    0.1590   -0.9170    0.0000 C   0  0
    0.8730   -0.5040    0.0000 C   0  0
    0.8730    0.3210    0.0000 C   0  0
    0.1590    0.7330    0.0000 C   0  0
    0.1590    1.5580    0.0000 C   0  0
   -0.5560    0.3210    0.0000 C   0  0
   -1.2700    0.7330    0.0000 N   0  0
   -0.5560   -0.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02163

> <Synonyms>
2,5-Xylidine

> <Origin>
Drug

> <PreferredName>
2,5-Xylidine

> <Canonical_Smiles>
Cc1ccc(C)c(N)c1

> <MMDid>
36703

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    2.2860   -0.3300    0.0000 C   0  0
    1.5720   -0.7420    0.0000 C   0  0
    0.8570   -0.3300    0.0000 C   0  0
    0.1430   -0.7420    0.0000 C   0  0
   -0.5720   -0.3300    0.0000 N   0  0
   -0.5720    0.4950    0.0000 C   0  0
    0.1430    0.9080    0.0000 C   0  0
    0.8570    0.4950    0.0000 O   0  0
    0.1430    1.7320    0.0000 C   0  0
   -0.5720    2.1450    0.0000 O   0  0
    0.8570    2.1450    0.0000 C   0  0
    1.5720    1.7320    0.0000 O   0  0
    0.8570    2.9700    0.0000 C   0  0
    1.5720    3.3820    0.0000 O   0  0
    1.5720    4.2080    0.0000 P   0  0
    0.7470    4.2080    0.0000 O   0  0
    2.3970    4.2080    0.0000 O   0  0
    1.5720    5.0320    0.0000 O   0  0
   -1.2860   -0.7420    0.0000 C   0  0
   -2.0010   -0.3300    0.0000 N   0  0
   -2.7150   -0.7420    0.0000 C   0  0
   -3.4300   -0.3300    0.0000 O   0  0
   -2.7150   -1.5680    0.0000 N   0  0
   -2.0010   -1.9800    0.0000 C   0  0
   -2.0010   -2.8050    0.0000 O   0  0
   -1.2860   -1.5680    0.0000 C   0  0
   -0.5720   -1.9800    0.0000 N   0  3
    0.1430   -1.5680    0.0000 C   0  0
    0.8570   -1.9800    0.0000 C   0  0
    1.5720   -1.5680    0.0000 C   0  0
    2.2860   -1.9800    0.0000 C   0  0
   -0.5720   -2.8050    0.0000 S   0  0
    0.2530   -2.8050    0.0000 O   0  0
   -1.3970   -2.8050    0.0000 O   0  0
   -0.5720   -3.6300    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2 30  2  0
  3  4  2  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  2  0
 19 26  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 32  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  CHG  2  27   1  35  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02164

> <Synonyms>
N-Sulfo-Flavin Mononucleotide

> <Origin>
Drug

> <PreferredName>
N-Sulfo-Flavin Mononucleotide

> <Canonical_Smiles>
Cc1cc2N(CC(O)C(O)C(O)COP(=O)(O)O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)S(=O)(=O)[O-]

> <MMDid>
36704

> <Molecular_Formula>
C17H21N4O12PS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.061434

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  5
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  CHG  1   2  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02165

> <Synonyms>
Zinc Trihydroxide

> <Origin>
Drug

> <PreferredName>
Zinc Trihydroxide

> <Canonical_Smiles>
O[Zn-](O)O

> <MMDid>
36705

> <Molecular_Formula>
H3O3Zn

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
114.9368176

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
   -2.5340    1.7040    0.0000 C   0  0
   -1.7090    1.7040    0.0000 C   0  0
   -1.2970    2.4180    0.0000 N   0  3
   -0.8840    3.1330    0.0000 C   0  0
   -2.0110    2.8310    0.0000 C   0  0
   -2.0110    3.6560    0.0000 C   0  0
   -0.5820    2.0060    0.0000 C   0  0
   -0.5820    1.1810    0.0000 C   0  0
    0.1320    0.7680    0.0000 C   0  0
    0.1320   -0.0570    0.0000 N   0  3
   -0.5820   -0.4690    0.0000 C   0  0
   -1.2970   -0.0570    0.0000 C   0  0
   -2.0110   -0.4690    0.0000 C   0  0
   -2.7260   -0.0570    0.0000 N   0  0
   -2.0110   -1.2940    0.0000 C   0  0
   -1.2970   -1.7070    0.0000 C   0  0
   -0.5820   -1.2940    0.0000 C   0  0
    0.1320   -1.7070    0.0000 C   0  0
    0.1320   -2.5320    0.0000 C   0  0
    0.8470   -2.9440    0.0000 C   0  0
    1.5610   -2.5320    0.0000 C   0  0
    2.2760   -2.9440    0.0000 N   0  0
    1.5610   -1.7070    0.0000 C   0  0
    0.8470   -1.2940    0.0000 C   0  0
    0.8470   -0.4690    0.0000 C   0  0
    1.5610   -0.0570    0.0000 C   0  0
    2.2760   -0.4690    0.0000 C   0  0
    2.9900   -0.0570    0.0000 C   0  0
    2.9900    0.7680    0.0000 C   0  0
    2.2760    1.1810    0.0000 C   0  0
    1.5610    0.7680    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 25  2  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  CHG  2   3   1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02166

> <Synonyms>
Propidium

> <Origin>
Drug

> <PreferredName>
Propidium

> <Canonical_Smiles>
CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14

> <MMDid>
36706

> <Molecular_Formula>
C27H34N4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
414.279444

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    0.0000    1.1340    0.0000 C   0  0
    0.0000    0.3090    0.0000 C   0  0
    0.7140   -0.1030    0.0000 N   0  0
    0.7140   -0.9280    0.0000 C   0  0
    1.4290    0.3090    0.0000 C   0  0
   -0.7140   -0.1030    0.0000 C   0  0
   -0.7140   -0.9280    0.0000 O   0  0
   -1.4290    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02167

> <Synonyms>
N,N-Dimethyl-L-Alanine

> <Origin>
Drug

> <PreferredName>
N,N-Dimethyl-L-Alanine

> <Canonical_Smiles>
CC(N(C)C)C(=O)O

> <MMDid>
36707

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 Br  0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 N   0  0
   -1.4860    0.1650    0.0000 C   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02168

> <Synonyms>
Bromopurine

> <Origin>
Drug

> <PreferredName>
Bromopurine

> <Canonical_Smiles>
Brc1ncnc2nc[nH]c12

> <MMDid>
36708

> <Molecular_Formula>
C5H3BrN4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.9541086

$$$$

  SciTegic01210910592D

 57 63  0  0  1  0            999 V2000
    6.2440    3.5690    0.0000 C   0  0
    5.5300    3.9820    0.0000 C   0  0
    5.5300    4.8070    0.0000 C   0  0
    4.8150    5.2190    0.0000 C   0  0
    4.1000    4.8070    0.0000 C   0  0
    4.1000    5.6320    0.0000 C   0  0
    3.3860    6.0440    0.0000 C   0  0
    2.6720    5.6320    0.0000 C   0  0
    2.6720    4.8070    0.0000 C   0  0
    3.3860    4.3940    0.0000 O   0  0
    4.1000    3.9820    0.0000 O   0  0
    4.8150    3.5690    0.0000 C   0  0
    4.8150    2.7440    0.0000 C   0  0
    5.5300    2.3320    0.0000 C   0  0
    4.1000    2.3320    0.0000 C   0  0
    4.1000    1.5070    0.0000 C   0  0
    4.8150    1.0940    0.0000 O   0  0
    3.3860    1.0940    0.0000 C   0  0
    2.6720    1.5070    0.0000 O   0  0
    1.9570    1.0940    0.0000 C   0  0
    1.2430    1.5070    0.0000 C   0  0
    0.5280    1.0940    0.0000 C   0  0
    0.5280    0.2690    0.0000 C   0  0
   -0.2260    0.6050    0.0000 C   0  0
   -0.7780   -0.0080    0.0000 C   0  0
   -0.3650   -0.7230    0.0000 C   0  0
    0.4420   -0.5510    0.0000 O   0  0
   -0.7010   -1.4760    0.0000 C   0  0
   -1.5210   -1.5620    0.0000 C   0  0
   -1.8570   -2.3160    0.0000 C   0  0
   -1.3720   -2.9840    0.0000 C   0  0
   -2.6770   -2.4020    0.0000 C   0  0
   -3.1620   -1.7350    0.0000 C   0  0
   -3.9820   -1.8210    0.0000 C   0  0
   -4.3180   -2.5750    0.0000 C   0  0
   -3.8330   -3.2420    0.0000 C   0  0
   -4.6540   -3.3290    0.0000 O   0  0
   -4.9890   -4.0820    0.0000 C   0  0
   -4.5040   -4.7500    0.0000 C   0  0
   -3.6840   -4.6630    0.0000 C   0  0
   -3.3480   -3.9100    0.0000 C   0  0
   -2.5280   -3.8240    0.0000 O   0  0
   -5.8100   -4.1680    0.0000 C   0  0
   -6.2950   -3.5010    0.0000 C   0  0
   -6.9620   -3.9860    0.0000 C   0  0
   -5.6270   -3.0160    0.0000 O   0  0
   -6.7800   -2.8340    0.0000 C   0  0
   -7.6000   -2.9200    0.0000 O   0  0
   -6.4440   -2.0800    0.0000 O   0  0
   -3.0130   -3.1560    0.0000 O   0  0
   -4.4670   -1.1540    0.0000 C   0  0
    1.2430   -0.1430    0.0000 O   0  0
    1.9570    0.2690    0.0000 C   0  0
    2.6720   -0.1430    0.0000 C   0  0
    2.6720   -0.9680    0.0000 O   0  0
    3.3860    0.2690    0.0000 C   0  0
    4.1000   -0.1430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 56  1  0
 19 20  1  0
 20 21  1  0
 20 53  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 27  1  0
 23 52  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 50  1  0
 33 34  1  0
 34 35  2  0
 34 51  1  0
 35 36  1  0
 36 37  1  0
 36 41  1  0
 36 50  1  0
 37 38  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02169

> <Synonyms>
9,10-Deepithio-9,10-Didehydroacanthifolicin

> <Origin>
Drug

> <PreferredName>
9,10-Deepithio-9,10-Didehydroacanthifolicin

> <Canonical_Smiles>
CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C4CC(=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)C)OC2C(O)C1=C)C6OC7(CCCCO7)CCC6C

> <MMDid>
36709

> <Molecular_Formula>
C44H68O13

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.465995

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    1.6430   -1.6910    0.0000 O   0  0
    1.6430   -0.8660    0.0000 C   0  0
    2.3580   -0.4540    0.0000 C   0  0
    2.3580    0.3710    0.0000 C   0  0
    1.6430    0.7840    0.0000 C   0  0
    0.9290    0.3710    0.0000 C   0  0
    0.2140    0.7840    0.0000 O   0  0
   -0.5000    0.3710    0.0000 C   0  0
   -0.5000   -0.4540    0.0000 C   0  0
   -1.2150   -0.8660    0.0000 C   0  0
   -1.2150   -1.6910    0.0000 O   0  0
   -1.9290   -0.4540    0.0000 C   0  0
   -1.9290    0.3710    0.0000 C   0  0
   -1.2150    0.7840    0.0000 C   0  0
   -1.2150    1.6090    0.0000 N   0  3
   -0.5000    2.0210    0.0000 O   0  5
   -1.9290    2.0210    0.0000 O   0  0
    0.2140   -0.8660    0.0000 C   0  0
    0.2140   -1.6910    0.0000 O   0  0
    0.9290   -0.4540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 20  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
M  CHG  2  15   1  16  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02170

> <Synonyms>
1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

> <Origin>
Drug

> <PreferredName>
1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

> <Canonical_Smiles>
Oc1cccc2Oc3c(C(=O)c12)c(O)ccc3[N+](=O)[O-]

> <MMDid>
36710

> <Molecular_Formula>
C13H7NO6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.027339

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -2.0090    0.0740    0.0000 O   0  0
   -1.3750    0.6010    0.0000 C   0  0
   -0.6000    0.3160    0.0000 C   0  0
   -0.3760   -0.4780    0.0000 N   0  0
    0.4480   -0.5100    0.0000 C   0  0
    0.9070   -1.1960    0.0000 C   0  0
    0.5420   -1.9360    0.0000 O   0  0
    0.7330    0.2640    0.0000 C   0  0
    1.5270    0.4890    0.0000 O   0  0
    0.0850    0.7750    0.0000 C   0  0
    0.1170    1.5990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02172

> <Synonyms>
2,5-Dideoxy-2,5-Imino-D-Glucitol

> <Origin>
Drug

> <PreferredName>
2,5-Dideoxy-2,5-Imino-D-Glucitol

> <Canonical_Smiles>
OCC1NC(CO)C(O)C1O

> <MMDid>
36711

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910592D

 39 46  0  0  1  0            999 V2000
    3.4610    1.0450    0.0000 C   0  0
    2.7600    1.4790    0.0000 C   0  0
    2.2240    2.1150    0.0000 C   0  0
    1.4320    1.7930    0.0000 C   0  0
    0.7190    2.2070    0.0000 C   0  0
    0.0240    1.8420    0.0000 C   0  0
   -0.0430    1.0240    0.0000 N   0  3
   -0.8750    0.9080    0.0000 C   0  0
   -1.1950    0.1800    0.0000 C   0  0
   -0.7510   -0.4990    0.0000 C   0  0
    0.0430   -0.4340    0.0000 N   0  0
    0.2810   -1.2940    0.0000 C   0  0
    0.9750   -1.5410    0.0000 C   0  0
    2.2160    0.0790    0.0000 C   0  0
    2.3630   -0.7320    0.0000 C   0  0
    1.7340   -1.2660    0.0000 C   0  0
    0.9570   -0.9870    0.0000 C   0  0
    1.3090   -0.1980    0.0000 N   0  3
    0.7720    0.2600    0.0000 Co  0  1
    1.4320    1.0430    0.0000 N   0  0
    2.3590    0.8820    0.0000 C   0  0
    2.7220    0.3270    0.0000 C   0  0
    3.1400   -1.0110    0.0000 C   0  0
   -0.3030   -1.8170    0.0000 C   0  0
    0.1910   -2.5370    0.0000 C   0  0
   -0.9700   -1.3470    0.0000 C   0  0
   -1.4170   -2.0490    0.0000 C   0  0
   -1.0590   -2.7820    0.0000 C   0  0
   -1.6910   -3.3080    0.0000 C   0  0
   -2.4740   -3.0460    0.0000 O   0  0
   -1.5080   -4.1130    0.0000 O   0  0
   -1.2840    1.6600    0.0000 C   0  0
   -0.7200    2.2390    0.0000 C   0  0
   -0.8870    3.0900    0.0000 C   0  0
   -2.1320    1.7920    0.0000 C   0  0
   -2.6360    1.1350    0.0000 C   0  0
   -3.4510    1.2500    0.0000 C   0  0
   -3.7620    2.0130    0.0000 O   0  0
   -3.9540    0.5980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  2  0
  4 20  1  0
  5  6  1  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 19  1  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
 10 11  1  0
 10 26  2  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 24  2  0
 13 14  2  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  2  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  CHG  3   7   1  18   1  19   3
M  END
> <Source>
DrugBank

> <Source_Id>
DB02173

> <Synonyms>
Co(Iii)-(Deuteroporphyrin Ix)

> <Origin>
Drug

> <PreferredName>
Co(Iii)-(Deuteroporphyrin Ix)

> <Canonical_Smiles>
CC1=CC2=CC3=[N+]4C(=Cc5c(CCC(=O)O)c(C)c6C=C7C(=CC8=[N+]7[Co+3]4(N2C1=C8)n56)C)C(=C3C)CCC(=O)O

> <MMDid>
36712

> <Molecular_Formula>
C30H28CoN4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
5

> <accurate_mass>
567.1470012

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   -0.1250   -0.8640    0.0000 C   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 O   0  0
    0.3430    0.4860    0.0000 O   0  0
    1.1230    0.2160    0.0000 Hg  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02176

> <Synonyms>
Mercury Acetate Ion

> <Origin>
Drug

> <PreferredName>
Mercury Acetate Ion

> <Canonical_Smiles>
CC(=O)O[Hg+]

> <MMDid>
36713

> <Molecular_Formula>
C2H3HgO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
254.979669

$$$$

  SciTegic01210910592D

 34 37  0  0  0  0            999 V2000
    4.3920   -2.6330    0.0000 C   0  0
    4.3920   -1.8080    0.0000 C   0  0
    3.6770   -1.3950    0.0000 O   0  0
    3.6770   -0.5700    0.0000 C   0  0
    4.3920   -0.1580    0.0000 C   0  0
    4.3920    0.6670    0.0000 C   0  0
    3.6770    1.0800    0.0000 C   0  0
    2.9630    0.6670    0.0000 C   0  0
    2.9630   -0.1580    0.0000 C   0  0
    2.2480   -0.5700    0.0000 S   0  0
    1.5340   -0.1580    0.0000 C   0  0
    1.5340    0.6670    0.0000 C   0  0
    0.8200    1.0800    0.0000 C   0  0
    0.1050    0.6670    0.0000 C   0  0
    0.1050   -0.1580    0.0000 C   0  0
    0.8200   -0.5700    0.0000 C   0  0
    0.8200   -1.3950    0.0000 N   0  0
    1.5340   -1.8080    0.0000 O   0  0
    0.1050   -1.8080    0.0000 O   0  0
   -0.6090    1.0800    0.0000 C   0  0
   -0.6090    1.9050    0.0000 C   0  0
   -1.3240    2.3170    0.0000 C   0  0
   -2.0380    1.9050    0.0000 N   0  0
   -2.0380    1.0800    0.0000 C   0  0
   -1.3240    0.6670    0.0000 C   0  0
   -2.7530    0.6670    0.0000 N   0  0
   -3.4670    1.0800    0.0000 C   0  0
   -4.1820    0.6670    0.0000 C   0  0
   -4.1820   -0.1580    0.0000 N   0  0
   -3.4670   -0.5700    0.0000 C   0  0
   -2.7530   -0.1580    0.0000 C   0  0
   -4.8960   -0.5700    0.0000 C   0  0
   -4.8960   -1.3950    0.0000 C   0  0
   -5.6110   -0.1580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02177

> <Synonyms>
1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

> <Origin>
Drug

> <PreferredName>
1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

> <Canonical_Smiles>
CCOc1ccccc1Sc2ccc(cc2N(=O)O)c3ccnc(c3)N4CCN(CC4)C(=O)C

> <MMDid>
36714

> <Molecular_Formula>
C25H27N4O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.175302

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    0.7860   -1.3610    0.0000 O   0  0
    1.5000   -0.9490    0.0000 C   0  0
    2.2150   -1.3610    0.0000 O   0  0
    1.5000   -0.1240    0.0000 C   0  0
    2.2150    0.2890    0.0000 C   0  0
    2.2150    1.1140    0.0000 C   0  0
    1.5000    1.5260    0.0000 C   0  0
    0.7860    1.1140    0.0000 C   0  0
    0.7860    0.2890    0.0000 C   0  0
    0.0710   -0.1240    0.0000 N   0  0
   -0.6430    0.2890    0.0000 C   0  0
   -0.6430    1.1140    0.0000 C   0  0
   -1.3580    1.5260    0.0000 C   0  0
   -2.0720    1.1140    0.0000 C   0  0
   -2.0720    0.2890    0.0000 C   0  0
   -1.3580   -0.1240    0.0000 C   0  0
   -1.3580   -0.9490    0.0000 C   0  0
   -0.5320   -0.9490    0.0000 F   0  0
   -2.1820   -0.9490    0.0000 F   0  0
   -1.3580   -1.7740    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02179

> <Synonyms>
O-Trifluoromethylphenyl Anthranilic Acid

> <Origin>
Drug

> <PreferredName>
O-Trifluoromethylphenyl Anthranilic Acid

> <Canonical_Smiles>
OC(=O)c1ccccc1Nc2ccccc2C(F)(F)F

> <MMDid>
36715

> <Molecular_Formula>
C14H10F3NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.0663636

$$$$

  SciTegic01210910592D

 43 50  0  0  1  0            999 V2000
    3.2780    0.1070    0.0000 C   0  0
    2.8490    0.8420    0.0000 C   0  0
    2.1030    1.2220    0.0000 C   0  0
    1.5930    1.8900    0.0000 C   0  0
    2.0600    2.5060    0.0000 C   0  0
    0.7830    1.6420    0.0000 C   0  0
    0.7830    0.8390    0.0000 N   0  3
    1.6640    0.6500    0.0000 C   0  0
    1.9250   -0.0820    0.0000 C   0  0
    1.7450   -0.5850    0.0000 C   0  0
    0.6230   -0.3370    0.0000 N   0  0
    0.8360   -1.1580    0.0000 C   0  0
    0.3680   -1.6230    0.0000 C   0  0
   -0.2950   -1.4430    0.0000 C   0  0
   -1.3860   -1.6050    0.0000 C   0  0
   -0.7060   -1.8850    0.0000 C   0  0
    0.0110   -2.3400    0.0000 C   0  0
    0.3890   -3.1100    0.0000 C   0  0
    1.2260   -3.3290    0.0000 C   0  0
    2.0470   -3.1020    0.0000 O   0  0
    1.2280   -4.1480    0.0000 O   0  0
   -1.2680   -0.7710    0.0000 C   0  0
   -0.5300   -0.6030    0.0000 N   0  3
    0.0660    0.1820    0.0000 Fe  0  0
   -0.6830    0.8290    0.0000 N   0  0
   -0.6420    1.6860    0.0000 C   0  0
    0.0770    2.0550    0.0000 C   0  0
   -1.4070    2.0260    0.0000 C   0  0
   -1.9360    1.4110    0.0000 C   0  0
   -2.7640    1.5750    0.0000 C   0  0
   -3.0560    2.3420    0.0000 C   0  0
   -3.8710    2.4540    0.0000 C   0  0
   -4.3800    1.8060    0.0000 O   0  0
   -4.1780    3.2200    0.0000 O   0  0
   -1.5070    0.6710    0.0000 C   0  0
   -1.7620   -0.1260    0.0000 C   0  0
   -1.5000    2.8750    0.0000 C   0  0
   -2.1510   -1.3870    0.0000 C   0  0
    1.5560   -1.1290    0.0000 C   0  0
    1.7800   -1.7520    0.0000 C   0  0
    1.2850   -2.3260    0.0000 C   0  0
    1.3780    0.0000    0.0000 C   0  0
    2.3690    0.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 24  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 42  2  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 12 39  2  0
 13 14  2  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  2  0
 22 36  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 35  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 28 37  1  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  2  0
 39 40  1  0
 39 42  1  0
 40 41  2  0
 42 43  1  0
M  CHG  2   7   1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02182

> <Synonyms>
Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)

> <Origin>
Drug

> <PreferredName>
Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)

> <Canonical_Smiles>
CCC1=C(C)C2=[N+]3C1=Cc4c(C)c(C=C)c5C=C6C(=C(CCC(=O)O)C7=[N+]6[Fe]3(N8C(=C2)C(=C(CCC(=O)O)C8=C7)C)n45)C

> <MMDid>
36716

> <Molecular_Formula>
C34H34FeN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
616.1987188

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    0.8010   -3.9280    0.0000 N   0  0
    0.8010   -3.1030    0.0000 C   0  0
    1.5160   -2.6900    0.0000 N   0  0
    1.5160   -1.8650    0.0000 C   0  0
    0.8010   -1.4530    0.0000 N   0  0
    0.0870   -1.8650    0.0000 C   0  0
   -0.6980   -1.6100    0.0000 N   0  0
   -1.1830   -2.2780    0.0000 C   0  0
   -0.6980   -2.9450    0.0000 N   0  0
    0.0870   -2.6900    0.0000 C   0  0
   -0.9530   -0.8260    0.0000 C   0  0
   -0.4680   -0.1580    0.0000 O   0  0
   -0.9530    0.5090    0.0000 C   0  0
   -0.6980    1.2940    0.0000 C   0  0
    0.1090    1.4650    0.0000 O   0  0
    0.3640    2.2500    0.0000 W   0  5
   -0.4210    2.5050    0.0000 O   0  0
    1.1480    1.9950    0.0000 O   0  3
    0.6190    3.0340    0.0000 O   0  0
    1.4260    3.2060    0.0000 W   0  5
    1.2540    4.0130    0.0000 O   0  0
    1.5970    2.3990    0.0000 O   0  0
    2.2330    3.3780    0.0000 O   0  3
   -1.7380    0.2540    0.0000 C   0  0
   -2.4050    0.7390    0.0000 O   0  0
   -1.7380   -0.5710    0.0000 C   0  0
   -2.4050   -1.0560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 26  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  CHG  4  16  -1  18   1  20  -1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02183

> <Synonyms>
Adenosine-5'-Ditungstate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Ditungstate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO[W-](O)([OH2+])O[W-](O)(O)[OH2+])C(O)C3O

> <MMDid>
36717

> <Molecular_Formula>
C10H19N5O10W2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
2

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.006607

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
   -1.3910   -2.0190    0.0000 C   0  0
   -0.6770   -2.4320    0.0000 C   0  0
   -0.6770   -3.2570    0.0000 O   0  0
    0.0380   -2.0190    0.0000 N   0  0
    0.0380   -1.1940    0.0000 C   0  0
    0.7520   -0.7820    0.0000 C   0  0
    1.4660   -1.1940    0.0000 O   0  0
    0.7520    0.0430    0.0000 O   0  0
    0.0380    0.4560    0.0000 C   0  0
    0.0380    1.2810    0.0000 C   0  0
    0.7520    1.6930    0.0000 O   0  0
    0.7520    2.5180    0.0000 S   0  0
   -0.0730    2.5180    0.0000 O   0  0
    1.5770    2.5180    0.0000 O   0  0
    0.7520    3.3430    0.0000 O   0  0
   -0.6770    0.0430    0.0000 C   0  0
   -1.3910    0.4560    0.0000 O   0  0
   -0.6770   -0.7820    0.0000 C   0  0
   -1.3910   -1.1940    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02186

> <Synonyms>
N-Acetyl-D-Galactosamine 6-Sulfate

> <Origin>
Drug

> <PreferredName>
N-Acetyl-D-Galactosamine 6-Sulfate

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(O)C1O

> <MMDid>
36718

> <Molecular_Formula>
C8H15NO9S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.046755

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    1.1440    1.7610    0.0000 C   0  0
    1.2020    0.9380    0.0000 C   0  0
    0.4880    1.3510    0.0000 C   0  0
   -0.2270    0.9380    0.0000 C   0  0
   -0.2270    0.1130    0.0000 C   0  0
    0.4880   -0.2990    0.0000 C   0  0
    0.4880   -1.1240    0.0000 C   0  0
   -0.2270   -1.5370    0.0000 C   0  0
   -0.9410   -1.1240    0.0000 C   0  0
   -1.6560   -1.5370    0.0000 C   0  0
   -2.3700   -1.1240    0.0000 C   0  0
   -3.0850   -1.5370    0.0000 O   0  0
   -2.3700   -0.2990    0.0000 C   0  0
   -1.6560    0.1130    0.0000 C   0  0
   -0.9410   -0.2990    0.0000 C   0  0
    1.2020    0.1130    0.0000 C   0  0
    1.9870   -0.1420    0.0000 C   0  0
    2.4720    0.5260    0.0000 C   0  0
    1.9870    1.1930    0.0000 C   0  0
    2.2420    1.9780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  2  0
  6 16  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02187

> <Synonyms>
Equilin

> <Origin>
Drug

> <PreferredName>
Equilin

> <Canonical_Smiles>
CC12CCC3C(=CCc4cc(O)ccc34)C1CCC2=O

> <MMDid>
36719

> <Molecular_Formula>
C18H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.14633

$$$$

  SciTegic01210910592D

 44 51  0  0  1  0            999 V2000
    2.8900    0.4150    0.0000 C   0  0
    2.3380    1.0760    0.0000 C   0  0
    1.6360    1.6010    0.0000 C   0  0
    1.1160    2.2670    0.0000 C   0  0
    1.7300    2.8110    0.0000 C   0  0
    0.3310    1.9890    0.0000 C   0  0
   -0.3620    2.3990    0.0000 C   0  0
   -1.0610    2.0500    0.0000 C   0  0
   -1.8040    2.4450    0.0000 C   0  0
   -1.8850    3.2870    0.0000 C   0  0
   -1.2030    3.7630    0.0000 C   0  0
   -2.3840    1.8690    0.0000 C   0  0
   -1.9860    1.1310    0.0000 C   0  0
   -2.3120    0.4130    0.0000 C   0  0
   -1.8820   -0.2630    0.0000 C   0  0
   -2.1390   -1.0820    0.0000 C   0  0
   -1.4660   -1.5020    0.0000 C   0  0
   -0.9420   -2.1120    0.0000 C   0  0
   -0.1030   -2.1300    0.0000 C   0  0
   -0.0560   -2.9500    0.0000 C   0  0
   -0.8410   -3.2050    0.0000 O   0  0
    0.7570   -2.8550    0.0000 O   0  0
   -0.8260   -1.0270    0.0000 C   0  0
   -1.0160   -0.2340    0.0000 N   0  3
   -0.3800    0.5170    0.0000 Cu  0  0
    0.4100   -0.1340    0.0000 N   0  0
    1.6740    0.5240    0.0000 C   0  0
    1.0840   -0.1680    0.0000 C   0  0
    1.1990    0.9610    0.0000 C   0  0
    0.3310    1.1770    0.0000 N   0  3
    1.7700   -0.2950    0.0000 C   0  0
    1.1080   -0.7880    0.0000 C   0  0
    1.2030   -1.6070    0.0000 C   0  0
    1.8200   -1.6520    0.0000 C   0  0
    1.9280   -2.4530    0.0000 C   0  0
    1.8210   -3.2670    0.0000 O   0  0
    2.7560   -2.4440    0.0000 O   0  0
    0.3500   -0.4610    0.0000 C   0  0
   -0.0830   -1.2830    0.0000 C   0  0
    2.5270   -0.6220    0.0000 C   0  0
   -1.1340    1.2290    0.0000 N   0  3
   -1.4930    0.5310    0.0000 C   0  0
   -2.1970   -1.9660    0.0000 C   0  0
   -3.2240    2.0450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  2  0
  8 41  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 44  1  0
 13 14  1  0
 13 41  1  0
 14 15  2  0
 15 16  1  0
 15 24  1  0
 16 17  2  0
 16 43  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 39  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 25 41  1  0
 26 27  1  0
 26 38  1  0
 27 28  2  0
 27 31  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 40  1  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  2  0
 41 42  1  0
M  CHG  3  24   1  30   1  41   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02188

> <Synonyms>
N-Methylmesoporphyrin Containing Copper

> <Origin>
Drug

> <PreferredName>
N-Methylmesoporphyrin Containing Copper

> <Canonical_Smiles>
CCC1=C(C)C2=CC3=C(CC)C(=C4C=C5C(=C(CCC(=O)O)C6=[N+]5[Cu]7(N8C(=CC1=[N+]27)C(=C(CCC(=O)O)C8=C6)C)[N+]34C)C)C

> <MMDid>
36720

> <Molecular_Formula>
C35H39CuN4O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
642.2283791

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    2.3350   -4.5600    0.0000 N   0  0
    2.3350   -3.7350    0.0000 C   0  0
    3.0500   -3.3220    0.0000 N   0  0
    3.0500   -2.4970    0.0000 C   0  0
    2.3350   -2.0850    0.0000 N   0  0
    1.6210   -2.4970    0.0000 C   0  0
    0.8360   -2.2420    0.0000 N   0  0
    0.3510   -2.9100    0.0000 C   0  0
    0.8360   -3.5770    0.0000 N   0  0
    1.6210   -3.3220    0.0000 C   0  0
    0.5810   -1.4580    0.0000 C   0  0
    1.0660   -0.7900    0.0000 C   0  0
    0.5810   -0.1230    0.0000 C   0  0
   -0.2030   -0.3780    0.0000 C   0  0
   -0.8710    0.1070    0.0000 C   0  0
   -0.7840    0.9280    0.0000 O   0  0
   -1.4520    1.4130    0.0000 P   0  0
   -1.9370    0.7450    0.0000 O   0  0
   -0.9670    2.0800    0.0000 O   0  0
   -2.1190    1.8980    0.0000 O   0  0
   -2.0330    2.7180    0.0000 P   0  0
   -2.8540    2.8040    0.0000 O   0  0
   -1.2130    2.6320    0.0000 O   0  0
   -1.9470    3.5390    0.0000 O   0  0
   -1.1930    3.8740    0.0000 P   0  0
   -1.5290    4.6280    0.0000 O   0  0
   -0.8580    3.1200    0.0000 O   0  0
   -0.4400    4.2100    0.0000 O   0  0
   -0.2030   -1.2030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 29  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02189

> <Synonyms>
2',3'-Dideoxyadenosine-5'-Triphosphate

> <Origin>
Drug

> <PreferredName>
2',3'-Dideoxyadenosine-5'-Triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3

> <MMDid>
36721

> <Molecular_Formula>
C10H16N5O11P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.005921

$$$$

  SciTegic01210910592D

 18 21  0  0  1  0            999 V2000
    0.6580   -1.6880    0.0000 O   0  0
    0.6580   -0.8630    0.0000 C   0  0
    1.3720   -0.4500    0.0000 C   0  0
    1.3720    0.3750    0.0000 N   0  0
    2.0870    0.7870    0.0000 C   0  0
    2.0870    1.6120    0.0000 C   0  0
    1.3720    2.0250    0.0000 C   0  0
    0.6580    1.6120    0.0000 C   0  0
    0.6580    0.7870    0.0000 C   0  0
   -0.0560    0.3750    0.0000 C   0  0
   -0.8410    0.6300    0.0000 N   0  0
   -1.3260   -0.0380    0.0000 C   0  0
   -2.1460   -0.1240    0.0000 C   0  0
   -2.4820   -0.8780    0.0000 C   0  0
   -1.9970   -1.5450    0.0000 C   0  0
   -1.1770   -1.4590    0.0000 C   0  0
   -0.8410   -0.7050    0.0000 C   0  0
   -0.0560   -0.4500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02191

> <Synonyms>
(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One

> <Origin>
Drug

> <PreferredName>
(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One

> <Canonical_Smiles>
O=C1CN2CCCCC2C3Nc4ccccc4C13

> <MMDid>
36722

> <Molecular_Formula>
C15H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.141913

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  3
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 N   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 C   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02193
DB02287

> <Synonyms>
2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine
2-(2-Hydroxy-Phenyl)-3h-Benzoimidazole-5-Carboxamidine

> <Origin>
Drug
Drug

> <PreferredName>
2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3O

> <MMDid>
36723

> <Molecular_Formula>
C14H13N4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
253.109485

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
    3.2130    2.8510    0.0000 O   0  0
    3.0300    2.0470    0.0000 C   0  0
    2.2420    1.8030    0.0000 C   0  0
    2.0590    0.9990    0.0000 C   0  0
    2.6640    0.4380    0.0000 C   0  0
    2.4810   -0.3660    0.0000 C   0  0
    1.6930   -0.6100    0.0000 C   0  0
    2.4810   -0.8540    0.0000 O   0  0
    1.2080    0.0570    0.0000 N   0  0
    0.4230   -0.1980    0.0000 C   0  0
    0.4230   -1.0230    0.0000 N   0  0
   -0.2910   -1.4350    0.0000 C   0  0
   -1.0060   -1.0230    0.0000 C   0  0
   -1.0060   -0.1980    0.0000 N   0  0
   -0.2910    0.2150    0.0000 C   0  0
   -0.2910    1.0400    0.0000 C   0  0
   -1.0060    1.4520    0.0000 C   0  0
   -1.0060    2.2770    0.0000 C   0  0
   -1.7200    2.6900    0.0000 C   0  0
   -2.4340    2.2770    0.0000 C   0  0
   -2.4340    1.4520    0.0000 C   0  0
   -1.7200    1.0400    0.0000 C   0  0
   -1.7200   -1.4350    0.0000 C   0  0
   -2.4340   -1.0230    0.0000 C   0  0
   -3.1490   -1.4350    0.0000 C   0  0
   -3.1490   -2.2600    0.0000 C   0  0
   -3.8640   -2.6730    0.0000 O   0  0
   -2.4340   -2.6730    0.0000 C   0  0
   -1.7200   -2.2600    0.0000 C   0  0
    1.2080   -1.2780    0.0000 C   0  0
    1.4630   -2.0620    0.0000 O   0  0
    3.4520    0.6820    0.0000 C   0  0
    3.6350    1.4860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 33  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 32  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 30  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 30  1  0
 12 13  2  0
 13 14  1  0
 13 23  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 29  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 30 31  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02194

> <Synonyms>
8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

> <Origin>
Drug

> <PreferredName>
8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

> <Canonical_Smiles>
Oc1ccc(CC2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1

> <MMDid>
36724

> <Molecular_Formula>
C26H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.153207

$$$$

  SciTegic01210910592D

 23 26  0  0  0  0            999 V2000
   -0.1200    2.1380    0.0000 O   0  0
   -0.3750    1.3530    0.0000 N   0  0
   -1.1600    1.0980    0.0000 C   0  0
   -1.8740    1.5110    0.0000 C   0  0
   -2.5890    1.0980    0.0000 C   0  0
   -2.5890    0.2730    0.0000 C   0  0
   -1.8740   -0.1390    0.0000 N   0  0
   -1.1600    0.2730    0.0000 C   0  0
   -0.3750    0.0180    0.0000 C   0  0
   -0.1200   -0.7660    0.0000 C   0  0
   -0.6720   -1.3790    0.0000 C   0  0
   -0.4180   -2.1640    0.0000 C   0  0
    0.3890   -2.3360    0.0000 C   0  0
    0.6440   -3.1200    0.0000 F   0  0
    0.9420   -1.7220    0.0000 C   0  0
    0.6860   -0.9380    0.0000 C   0  0
    0.1100    0.6860    0.0000 C   0  0
    0.9340    0.6860    0.0000 C   0  0
    1.3470   -0.0290    0.0000 C   0  0
    2.1720   -0.0290    0.0000 C   0  0
    2.5840    0.6860    0.0000 N   0  0
    2.1720    1.4000    0.0000 C   0  0
    1.3470    1.4000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02195

> <Synonyms>
3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine

> <Origin>
Drug

> <PreferredName>
3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine

> <Canonical_Smiles>
On1c(c2ccncc2)c(c3ccc(F)cc3)c4ncccc14

> <MMDid>
36725

> <Molecular_Formula>
C18H12FN3O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.0964402

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    1.3870   -3.4900    0.0000 N   0  0
    0.6020   -3.7450    0.0000 S   0  0
   -0.1820   -4.0000    0.0000 O   0  0
    0.8570   -4.5300    0.0000 O   0  0
    0.3470   -2.9600    0.0000 C   0  0
    0.8990   -2.3470    0.0000 C   0  0
    0.6440   -1.5630    0.0000 C   0  0
   -0.1630   -1.3910    0.0000 C   0  0
   -0.4180   -0.6060    0.0000 N   0  0
    0.1340    0.0070    0.0000 C   0  0
    0.9420   -0.1650    0.0000 N   0  0
    1.4940    0.4480    0.0000 C   0  0
    1.2390    1.2330    0.0000 C   0  0
    0.4320    1.4040    0.0000 C   0  0
   -0.1200    0.7910    0.0000 N   0  0
    0.1770    2.1890    0.0000 C   0  0
    0.6620    2.8560    0.0000 C   0  0
    0.1770    3.5240    0.0000 N   0  0
   -0.6080    3.2690    0.0000 C   0  0
   -1.3220    3.6810    0.0000 C   0  0
   -2.0370    3.2690    0.0000 C   0  0
   -2.0370    2.4440    0.0000 C   0  0
   -1.3220    2.0310    0.0000 C   0  0
   -0.6080    2.4440    0.0000 N   0  0
   -0.7150   -2.0040    0.0000 C   0  0
   -0.4600   -2.7890    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 26  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 25  2  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02197

> <Synonyms>
4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

> <Origin>
Drug

> <PreferredName>
4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1

> <MMDid>
36726

> <Molecular_Formula>
C17H14N6O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.089895

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   -0.1250   -0.8640    0.0000 O   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 O   0  0
    0.3430    0.4860    0.0000 C   0  0
    1.1230    0.2160    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02198

> <Synonyms>
2-Bromoacetyl Group

> <Origin>
Drug

> <PreferredName>
2-Bromoacetyl Group

> <Canonical_Smiles>
OC(=O)CBr

> <MMDid>
36727

> <Molecular_Formula>
C2H3BrO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.9316426

$$$$

  SciTegic01210910592D

 45 52  0  0  1  0            999 V2000
    2.7380    0.6380    0.0000 C   0  0
    1.9410    0.6540    0.0000 C   0  0
    1.4220    1.2810    0.0000 C   0  0
    2.0360    1.7910    0.0000 C   0  0
    1.4980    2.4120    0.0000 C   0  0
    1.9340    3.1020    0.0000 C   0  0
    2.7570    3.0970    0.0000 O   0  0
    1.4930    3.7980    0.0000 O   0  0
    0.6520    0.9890    0.0000 C   0  0
   -0.0120    1.4020    0.0000 C   0  0
   -0.7090    1.0690    0.0000 C   0  0
   -0.8110    0.2340    0.0000 N   0  3
   -1.6460    0.1630    0.0000 C   0  0
   -1.9960   -0.5480    0.0000 C   0  0
   -1.5920   -1.2500    0.0000 C   0  0
   -0.7830   -1.2360    0.0000 N   0  0
   -0.5970   -2.0800    0.0000 C   0  0
    0.0800   -2.3490    0.0000 C   0  0
   -0.1200   -0.9180    0.0000 C   0  0
    1.4870   -1.7970    0.0000 C   0  0
    1.1980    0.0750    0.0000 C   0  0
    2.1920   -0.3670    0.0000 C   0  0
    2.8360   -0.8740    0.0000 C   0  0
    1.2990   -0.7440    0.0000 C   0  0
    0.6400   -1.2400    0.0000 N   0  3
    0.7400   -2.0590    0.0000 Fe  0  0
    0.6520    0.1800    0.0000 N   0  0
    1.5270    0.0520    0.0000 C   0  0
    2.0580   -1.0660    0.0000 C   0  0
    1.4200   -2.5950    0.0000 C   0  0
    1.1080   -3.3350    0.0000 C   0  0
   -1.1940   -2.5730    0.0000 C   0  0
   -0.7140   -3.3290    0.0000 C   0  0
   -0.0620   -3.9050    0.0000 C   0  0
   -1.8710   -2.0790    0.0000 C   0  0
   -2.3670   -2.7790    0.0000 C   0  0
   -2.0080   -3.5350    0.0000 C   0  0
   -2.0200    0.9280    0.0000 C   0  0
   -1.4240    1.4870    0.0000 C   0  0
   -1.4960    2.3350    0.0000 C   0  0
   -2.2660    2.6490    0.0000 C   0  0
   -2.3570    3.4690    0.0000 C   0  0
   -1.6960    3.9620    0.0000 O   0  0
   -3.1170    3.7870    0.0000 O   0  0
   -2.8500    1.1060    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 27  1  0
 10 11  1  0
 11 12  2  0
 11 39  1  0
 12 13  1  0
 12 26  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 15 16  1  0
 15 35  2  0
 16 17  1  0
 16 26  1  0
 17 18  1  0
 17 32  2  0
 18 19  2  0
 19 20  1  0
 19 25  1  0
 20 21  2  0
 20 30  1  0
 21 22  1  0
 21 24  1  0
 22 23  2  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 32 33  1  0
 32 35  1  0
 33 34  2  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 38 45  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
M  CHG  2  12   1  25   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02199

> <Synonyms>
1,3-Dedimethyl-1,3-Divinyl Heme

> <Origin>
Drug

> <PreferredName>
1,3-Dedimethyl-1,3-Divinyl Heme

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=[N+]4C(=Cc5c(C=C)c(C=C)c6C=C7C(=C(C=C)C8=[N+]7[Fe]4(N2C1=C8)n56)C=C)C(=C3CCC(=O)O)C

> <MMDid>
36728

> <Molecular_Formula>
C36H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
638.1830688

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
    0.6110    2.7990    0.0000 O   0  0
    1.0230    2.0840    0.0000 C   0  0
    1.0230    1.2590    0.0000 N   0  0
    0.3090    0.8470    0.0000 C   0  0
   -0.4060    1.2590    0.0000 C   0  0
   -0.4060    2.0840    0.0000 C   0  0
    0.3090    2.4970    0.0000 C   0  0
    0.3090    3.3220    0.0000 C   0  0
   -0.4060    3.7340    0.0000 C   0  0
   -1.1200    3.3220    0.0000 C   0  0
   -1.1200    2.4970    0.0000 C   0  0
    0.3090    0.0220    0.0000 C   0  0
    1.0230   -0.3910    0.0000 O   0  0
   -0.4060   -0.3910    0.0000 N   0  0
   -0.4060   -1.2160    0.0000 C   0  0
    0.3090   -1.6280    0.0000 C   0  0
    0.3090   -2.4530    0.0000 C   0  0
    1.0230   -2.8660    0.0000 C   0  0
    1.0230   -3.6910    0.0000 C   0  0
    1.7380   -4.1030    0.0000 C   0  0
    2.4520   -3.6910    0.0000 C   0  0
    2.4520   -2.8660    0.0000 C   0  0
    1.7380   -2.4530    0.0000 C   0  0
   -1.1200   -1.6280    0.0000 C   0  0
   -1.1200   -2.4530    0.0000 C   0  0
   -1.8350   -2.8660    0.0000 S   0  0
   -1.4220   -3.5800    0.0000 O   0  0
   -2.2470   -2.1510    0.0000 O   0  0
   -2.5490   -3.2780    0.0000 C   0  0
   -3.2640   -2.8660    0.0000 C   0  0
   -3.2640   -2.0410    0.0000 C   0  0
   -3.9780   -1.6280    0.0000 C   0  0
   -4.6930   -2.0410    0.0000 C   0  0
   -4.6930   -2.8660    0.0000 C   0  0
   -3.9780   -3.2780    0.0000 C   0  0
    1.7380    2.4970    0.0000 O   0  0
    1.7380    3.3220    0.0000 C   0  0
    2.4520    3.7340    0.0000 C   0  0
    3.1670    3.3220    0.0000 C   0  0
    3.8810    3.7340    0.0000 C   0  0
    3.8810    4.5590    0.0000 C   0  0
    3.1670    4.9720    0.0000 C   0  0
    2.4520    4.5590    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02200

> <Synonyms>
3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene

> <Origin>
Drug

> <PreferredName>
3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene

> <Canonical_Smiles>
O=C(NC(Cc1ccccc1)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)Cc3ccccc3)OCc4ccccc4

> <MMDid>
36729

> <Molecular_Formula>
C35H38N2O5S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.250144

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.7140    0.7660    0.0000 O   0  5
    0.7140   -0.0590    0.0000 C   0  0
    1.4290   -0.4710    0.0000 O   0  0
    0.0000   -0.4710    0.0000 C   0  0
   -0.7140   -0.0590    0.0000 C   0  0
   -0.7140    0.7660    0.0000 O   0  5
   -1.4290   -0.4710    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  CHG  2   1  -1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02201

> <Synonyms>
Malonate Ion

> <Origin>
Drug

> <PreferredName>
Malonate Ion

> <Canonical_Smiles>
[O-]C(=O)CC(=O)[O-]

> <MMDid>
36730

> <Molecular_Formula>
C3H2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
101.994212

$$$$

  SciTegic01210910592D

  6  5  0  0  1  0            999 V2000
   -0.5950   -0.8940    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -1.3100    0.3440    0.0000 O   0  0
    0.1190    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 C   0  0
    1.5480    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02202

> <Synonyms>
1,3-Butanediol

> <Origin>
Drug

> <PreferredName>
1,3-Butanediol

> <Canonical_Smiles>
CC(O)CCO

> <MMDid>
36731

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   -0.2990   -1.5810    0.0000 O   0  5
    0.4150   -1.1690    0.0000 N   0  3
    1.1300   -1.5810    0.0000 O   0  0
    0.4150   -0.3440    0.0000 C   0  0
    1.1300    0.0690    0.0000 C   0  0
    1.1300    0.8940    0.0000 C   0  0
    0.4150    1.3060    0.0000 C   0  0
   -0.2990    0.8940    0.0000 C   0  0
   -1.0840    1.1490    0.0000 C   0  0
   -1.5690    0.4810    0.0000 N   0  0
   -1.0840   -0.1860    0.0000 N   0  0
   -0.2990    0.0690    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02207

> <Synonyms>
7-Nitroindazole

> <Origin>
Drug

> <PreferredName>
7-Nitroindazole

> <Canonical_Smiles>
[O-][N+](=O)c1cccc2cn[nH]c12

> <MMDid>
36732

> <Molecular_Formula>
C7H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.038177

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    2.5010    0.2060    0.0000 O   0  0
    1.7860   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 C   0  0
   -0.3570    0.2060    0.0000 C   0  0
   -1.0720   -0.2060    0.0000 C   0  0
   -1.7860    0.2060    0.0000 C   0  0
   -2.5010   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02210

> <Synonyms>
Hexane-1,6-Diol

> <Origin>
Drug

> <PreferredName>
Hexane-1,6-Diol

> <Canonical_Smiles>
OCCCCCCO

> <MMDid>
36733

> <Molecular_Formula>
C6H14O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.09938

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    0.0320   -1.2980    0.0000 C   0  0
    0.5840   -0.6850    0.0000 N   0  0
    1.3910   -0.8560    0.0000 C   0  0
    1.6460   -1.6410    0.0000 C   0  0
    1.9000   -2.4260    0.0000 C   0  0
    0.3290    0.1000    0.0000 C   0  0
    0.8140    0.7670    0.0000 C   0  0
    0.3290    1.4350    0.0000 C   0  0
   -0.4560    1.1800    0.0000 C   0  0
   -1.1700    1.5920    0.0000 C   0  0
   -1.8850    1.1800    0.0000 C   0  0
   -1.8850    0.3550    0.0000 C   0  0
   -1.1700   -0.0580    0.0000 C   0  0
   -0.4560    0.3550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  3  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02211

> <Synonyms>
N-Methyl-N-Propargyl-1(R)-Aminoindan

> <Origin>
Drug

> <PreferredName>
N-Methyl-N-Propargyl-1(R)-Aminoindan

> <Canonical_Smiles>
CN(CC#C)C1CCc2ccccc12

> <MMDid>
36734

> <Molecular_Formula>
C13H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.120449

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    1.4290    0.3670    0.0000 O   0  0
    0.7140   -0.0460    0.0000 P   0  0
    1.1270   -0.7600    0.0000 O   0  0
    0.3020    0.6690    0.0000 O   0  5
    0.0000   -0.4580    0.0000 O   0  0
   -0.7140   -0.0460    0.0000 P   0  0
   -1.1270   -0.7600    0.0000 O   0  0
   -0.3020    0.6690    0.0000 O   0  0
   -1.4290    0.3670    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
M  CHG  2   4  -1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02212

> <Synonyms>
Pyrophosphate 2-

> <Origin>
Drug

> <PreferredName>
Pyrophosphate 2-

> <Canonical_Smiles>
OP(=O)([O-])OP(=O)(O)[O-]

> <MMDid>
36735

> <Molecular_Formula>
H2O7P2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
175.926481

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.7140   -2.1410    0.0000 O   0  0
   -1.4290   -1.7290    0.0000 C   0  0
   -1.4290   -0.9040    0.0000 C   0  0
   -0.7140   -0.4910    0.0000 O   0  0
   -0.7140    0.3340    0.0000 C   0  0
    0.0000    0.7460    0.0000 O   0  0
    0.7140    0.3340    0.0000 C   0  0
    0.7140   -0.4910    0.0000 C   0  0
    1.4290   -0.9040    0.0000 C   0  0
    2.1430   -0.4910    0.0000 C   0  0
    2.1430    0.3340    0.0000 C   0  0
    1.4290    0.7460    0.0000 C   0  0
    2.8580    0.7460    0.0000 N   0  3
    2.8580    1.5710    0.0000 O   0  5
    3.5720    0.3340    0.0000 O   0  0
   -1.4290    0.7460    0.0000 C   0  0
   -1.4290    1.5710    0.0000 O   0  0
   -2.1430    0.3340    0.0000 C   0  0
   -2.8580    0.7460    0.0000 O   0  0
   -2.1430   -0.4910    0.0000 C   0  0
   -2.8580   -0.9040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02213

> <Synonyms>
Metanitrophenyl-Alpha-D-Galactoside

> <Origin>
Drug

> <PreferredName>
Metanitrophenyl-Alpha-D-Galactoside

> <Canonical_Smiles>
OCC1OC(Oc2cccc(c2)[N+](=O)[O-])C(O)C(O)C1O

> <MMDid>
36736

> <Molecular_Formula>
C12H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.079769

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   -1.3360   -3.4260    0.0000 O   0  0
   -0.6210   -3.0130    0.0000 C   0  0
   -0.6210   -2.1880    0.0000 C   0  0
   -1.3360   -1.7760    0.0000 O   0  0
    0.0930   -1.7760    0.0000 C   0  0
    0.8080   -2.1880    0.0000 O   0  0
    0.0930   -0.9500    0.0000 C   0  0
   -0.6210   -0.5380    0.0000 O   0  0
    0.8080   -0.5380    0.0000 C   0  0
    0.8080    0.2870    0.0000 N   0  0
    1.5220    0.7000    0.0000 C   0  0
    2.2370    0.2870    0.0000 O   0  0
    1.5220    1.5240    0.0000 C   0  0
    2.2370    1.9370    0.0000 O   0  0
    0.8080    1.9370    0.0000 N   0  0
    0.0930    1.5240    0.0000 C   0  0
    0.0930    0.7000    0.0000 C   0  0
   -0.6210    0.2870    0.0000 N   0  0
   -1.3360    0.7000    0.0000 C   0  0
   -2.0500    0.2870    0.0000 O   0  0
   -1.3360    1.5240    0.0000 N   0  0
   -0.6210    1.9370    0.0000 C   0  0
   -0.6210    2.7620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 17  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02214

> <Synonyms>
6,7-Dioxo-5h-8-Ribitylaminolumazine

> <Origin>
Drug

> <PreferredName>
6,7-Dioxo-5h-8-Ribitylaminolumazine

> <Canonical_Smiles>
OCC(O)C(O)C(O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O

> <MMDid>
36737

> <Molecular_Formula>
C11H14N4O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.081166

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   -2.2090    0.6750    0.0000 C   0  0
   -2.1500   -0.1480    0.0000 C   0  0
   -2.8330   -0.6100    0.0000 C   0  0
   -1.4080   -0.5080    0.0000 C   0  0
   -0.7240   -0.0450    0.0000 C   0  0
    0.0180   -0.4060    0.0000 N   0  0
    0.7010    0.0570    0.0000 C   0  0
    0.6420    0.8800    0.0000 O   0  0
    1.4430   -0.3040    0.0000 C   0  0
    1.5880   -1.1160    0.0000 O   0  0
    2.4050   -1.2290    0.0000 C   0  0
    2.7650   -0.4870    0.0000 C   0  0
    2.1710    0.0850    0.0000 C   0  0
   -0.7830    0.7780    0.0000 C   0  0
   -0.1000    1.2400    0.0000 O   0  0
   -1.5260    1.1380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02215

> <Synonyms>
Furoyl-Leucine

> <Origin>
Drug

> <PreferredName>
Furoyl-Leucine

> <Canonical_Smiles>
CC(C)CC(NC(=O)c1occc1)C(=O)O

> <MMDid>
36738

> <Molecular_Formula>
C11H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.100109

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    3.6180    1.2310    0.0000 C   0  0
    3.2390    0.4980    0.0000 C   0  0
    2.4160    0.4420    0.0000 C   0  0
    2.0520   -0.2990    0.0000 N   0  0
    1.2330   -0.3660    0.0000 C   0  0
    0.7440    0.2920    0.0000 C   0  0
   -0.0310    0.0310    0.0000 C   0  0
   -0.7290    0.4360    0.0000 O   0  0
   -1.4780    0.0610    0.0000 C   0  0
   -1.4570   -0.7860    0.0000 O   0  0
   -0.7450   -1.2010    0.0000 C   0  0
   -0.0310   -0.7940    0.0000 C   0  0
    0.7510   -1.0430    0.0000 O   0  0
   -2.3920   -0.0220    0.0000 C   0  0
   -2.8110    0.6850    0.0000 C   0  0
   -3.6320    0.7190    0.0000 C   0  0
   -4.0620    0.0210    0.0000 C   0  0
   -3.6810   -0.7000    0.0000 C   0  0
   -2.8490   -0.7290    0.0000 C   0  0
   -1.6030    0.9550    0.0000 P   0  0
   -2.3400    1.3880    0.0000 O   0  0
   -0.8340    1.3250    0.0000 O   0  0
   -1.6100    1.8200    0.0000 O   0  0
    2.5120   -0.9840    0.0000 C   0  0
    2.1630   -1.7310    0.0000 O   0  0
    3.3350   -0.9280    0.0000 N   0  0
    3.7000   -0.1870    0.0000 C   0  0
    4.5220   -0.1330    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
  9 20  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02217

> <Synonyms>
Dpb-T

> <Origin>
Drug

> <PreferredName>
Dpb-T

> <Canonical_Smiles>
CC1=CN(C2CC3OC(OCC3O2)(c4ccccc4)P(=O)(O)O)C(=O)NC1=O

> <MMDid>
36739

> <Molecular_Formula>
C17H19N2O8P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.087905

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    1.5910   -1.7810    0.0000 C   0  0
    1.5910   -0.9560    0.0000 C   0  0
    2.3060   -0.5440    0.0000 O   0  0
    2.3060    0.2810    0.0000 C   0  0
    3.0200    0.6940    0.0000 O   0  0
    1.5910    0.6940    0.0000 C   0  0
    1.5910    1.5190    0.0000 O   0  0
    0.8770    0.2810    0.0000 C   0  0
    0.1620    0.6940    0.0000 O   0  0
    0.8770   -0.5440    0.0000 C   0  0
    0.1620   -0.9560    0.0000 N   0  0
   -0.5520   -0.5440    0.0000 C   0  0
   -0.5520    0.2810    0.0000 C   0  0
   -1.2670    0.6940    0.0000 C   0  0
   -1.2670    1.5190    0.0000 C   0  0
   -0.5520    1.9310    0.0000 O   0  0
   -1.9810    0.2810    0.0000 C   0  0
   -2.6960    0.6940    0.0000 O   0  0
   -1.9810   -0.5440    0.0000 C   0  0
   -2.6960   -0.9560    0.0000 O   0  0
   -1.2670   -0.9560    0.0000 C   0  0
   -1.2670   -1.7810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02218
DB03269

> <Synonyms>
N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside
4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5,6-Enyl)Amino)Fructose

> <Origin>
Drug
Drug

> <PreferredName>
N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside

> <Canonical_Smiles>
CC1OC(O)C(O)C(O)C1NC2C=C(CO)C(O)C(O)C2O

> <MMDid>
36740

> <Molecular_Formula>
C13H23NO8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.142369

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    1.6420   -2.1800    0.0000 O   0  0
    0.8160   -2.1800    0.0000 S   0  0
   -0.0080   -2.1800    0.0000 O   0  0
    0.8160   -3.0050    0.0000 O   0  0
    0.8160   -1.3550    0.0000 C   0  0
    0.1020   -0.9430    0.0000 C   0  0
    0.1020   -0.1180    0.0000 C   0  0
   -0.6120    0.2950    0.0000 N   0  0
   -0.6120    1.1200    0.0000 C   0  0
    0.1020    1.5320    0.0000 C   0  0
    0.1020    2.3570    0.0000 C   0  0
   -0.6120    2.7700    0.0000 C   0  0
   -1.3270    2.3570    0.0000 C   0  0
   -1.3270    1.5320    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02219

> <Synonyms>
3-Cyclohexyl-1-Propylsulfonic Acid

> <Origin>
Drug

> <PreferredName>
3-Cyclohexyl-1-Propylsulfonic Acid

> <Canonical_Smiles>
OS(=O)(=O)CCCNC1CCCCC1

> <MMDid>
36741

> <Molecular_Formula>
C9H19NO3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.108565

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    0.6530   -2.5880    0.0000 C   0  0
   -0.0610   -2.1750    0.0000 N   0  0
   -0.0610   -1.3500    0.0000 C   0  0
    0.6530   -0.9380    0.0000 C   0  0
    0.6530   -0.1130    0.0000 N   0  0
    1.3680    0.3000    0.0000 C   0  0
    2.0820   -0.1130    0.0000 C   0  0
    2.7970    0.3000    0.0000 C   0  0
    2.7970    1.1250    0.0000 C   0  0
    2.0820    1.5370    0.0000 C   0  0
    2.0820    2.3620    0.0000 O   0  0
    2.7970    2.7750    0.0000 C   0  0
    1.3680    1.1250    0.0000 C   0  0
   -0.0610    0.3000    0.0000 S   0  0
   -0.3050    1.0880    0.0000 O   0  0
    0.1820    1.0880    0.0000 O   0  0
   -0.7760   -0.1130    0.0000 C   0  0
   -1.5600    0.1420    0.0000 S   0  0
   -2.0450   -0.5250    0.0000 C   0  0
   -1.5600   -1.1920    0.0000 C   0  0
   -0.7760   -0.9380    0.0000 C   0  0
   -2.8700   -0.5250    0.0000 S   0  0
   -2.8700   -1.3500    0.0000 N   0  0
   -2.8700    0.3000    0.0000 O   0  0
   -3.6950   -0.5250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02220
DB03221

> <Synonyms>
Al7089a
AL7099A

> <Origin>
Drug
Drug

> <PreferredName>
Al7089a

> <Canonical_Smiles>
CNC1CN(c2cccc(OC)c2)S(=O)(=O)c3sc(cc13)S(=O)(=O)N

> <MMDid>
36742

> <Molecular_Formula>
C14H17N3O5S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.033035

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
   -0.0450   -3.1560    0.0000 N   0  0
   -0.8700   -3.1560    0.0000 S   0  0
   -1.6950   -3.1560    0.0000 O   0  0
   -0.8700   -3.9820    0.0000 O   0  0
   -0.8700   -2.3320    0.0000 C   0  0
   -0.1550   -1.9190    0.0000 C   0  0
   -0.1550   -1.0940    0.0000 C   0  0
   -0.8700   -0.6820    0.0000 C   0  0
   -1.5840   -1.0940    0.0000 C   0  0
   -1.5840   -1.9190    0.0000 C   0  0
   -0.8700    0.1440    0.0000 C   0  0
   -1.5840    0.5560    0.0000 O   0  0
   -0.1550    0.5560    0.0000 N   0  0
   -0.1550    1.3810    0.0000 C   0  0
    0.5590    1.7940    0.0000 C   0  0
    1.2740    1.3810    0.0000 C   0  0
    1.2740    0.5560    0.0000 F   0  0
    1.9880    1.7940    0.0000 C   0  0
    1.9880    2.6180    0.0000 C   0  0
    2.7030    3.0310    0.0000 F   0  0
    1.2740    3.0310    0.0000 C   0  0
    0.5590    2.6180    0.0000 C   0  0
   -0.1550    3.0310    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 22  2  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02221

> <Synonyms>
4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cc(F)cc2F

> <MMDid>
36743

> <Molecular_Formula>
C14H11F3N2O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.0442486

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    1.4540    0.1140    0.0000 C   0  0
    0.9020   -0.4990    0.0000 C   0  0
    0.0950   -0.3280    0.0000 C   0  0
   -0.1600    0.4570    0.0000 N   0  0
    0.3250    1.1250    0.0000 C   0  0
   -0.1600    1.7920    0.0000 N   0  0
   -0.9450    1.5370    0.0000 C   0  0
   -1.6590    1.9500    0.0000 C   0  0
   -1.6590    2.7750    0.0000 N   0  0
   -2.3740    1.5370    0.0000 N   0  0
   -2.3740    0.7120    0.0000 C   0  0
   -3.0880    0.3000    0.0000 N   0  0
   -1.6590    0.3000    0.0000 N   0  0
   -0.9450    0.7120    0.0000 C   0  0
    1.1570   -1.2840    0.0000 O   0  0
    1.9640   -1.4550    0.0000 C   0  0
    2.2180   -2.2400    0.0000 P   0  0
    3.0030   -1.9850    0.0000 O   0  0
    1.4340   -2.4950    0.0000 O   0  5
    2.4740   -3.0240    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  4 14  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  CHG  2  19  -1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02222

> <Synonyms>
2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine

> <Origin>
Drug

> <PreferredName>
2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine

> <Canonical_Smiles>
CC(Cn1cnc2c(N)nc(N)nc12)OCP(=O)([O-])[O-]

> <MMDid>
36744

> <Molecular_Formula>
C9H13N6O4P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
300.072493

$$$$

  SciTegic01210910592D

 58 60  0  0  1  0            999 V2000
    7.9870    7.5910    0.0000 N   0  0
    7.2720    7.1780    0.0000 C   0  0
    6.5580    7.5910    0.0000 N   0  0
    5.8440    7.1780    0.0000 C   0  0
    5.0590    7.4330    0.0000 N   0  0
    4.5740    6.7660    0.0000 C   0  0
    5.0590    6.0980    0.0000 C   0  0
    4.8040    5.3140    0.0000 C   0  0
    3.9970    5.1420    0.0000 C   0  0
    3.7420    4.3570    0.0000 C   0  0
    2.9350    4.1860    0.0000 C   0  0
    2.6800    3.4010    0.0000 C   0  0
    3.2320    2.7880    0.0000 C   0  0
    4.0390    2.9600    0.0000 C   0  0
    4.2940    3.7440    0.0000 C   0  0
    2.9770    2.0040    0.0000 C   0  0
    3.5290    1.3900    0.0000 O   0  0
    2.1700    1.8320    0.0000 N   0  0
    1.9150    1.0470    0.0000 C   0  0
    1.1080    0.8760    0.0000 C   0  0
    0.8530    0.0910    0.0000 C   0  0
    0.0460   -0.0800    0.0000 C   0  0
   -0.5060    0.5330    0.0000 O   0  0
   -0.2080   -0.8650    0.0000 N   0  0
   -1.0160   -1.0360    0.0000 C   0  0
   -1.2700   -1.8210    0.0000 C   0  0
   -2.0770   -1.9930    0.0000 C   0  0
   -2.3320   -2.7770    0.0000 C   0  0
   -1.7800   -3.3900    0.0000 O   0  0
   -3.1390   -2.9490    0.0000 N   0  0
   -3.3940   -3.7330    0.0000 C   0  0
   -4.2010   -3.9050    0.0000 C   0  0
   -4.4560   -4.6900    0.0000 C   0  0
   -5.2630   -4.8610    0.0000 C   0  0
   -5.8150   -4.2480    0.0000 O   0  0
   -5.5180   -5.6460    0.0000 N   0  0
   -6.3250   -5.8170    0.0000 C   0  0
   -6.5800   -6.6020    0.0000 C   0  0
   -7.3870   -6.7730    0.0000 C   0  0
   -7.6420   -7.5580    0.0000 C   0  0
   -7.0900   -8.1710    0.0000 O   0  0
   -8.4490   -7.7300    0.0000 O   0  0
   -6.8770   -5.2040    0.0000 C   0  0
   -6.6220   -4.4190    0.0000 O   0  0
   -7.6840   -5.3760    0.0000 O   0  0
   -2.8420   -4.3460    0.0000 C   0  0
   -2.0350   -4.1750    0.0000 O   0  0
   -3.0970   -5.1310    0.0000 O   0  0
   -1.5680   -0.4230    0.0000 C   0  0
   -2.3740   -0.5950    0.0000 O   0  0
   -1.3130    0.3610    0.0000 O   0  0
    2.4670    0.4340    0.0000 C   0  0
    2.2120   -0.3500    0.0000 O   0  0
    3.2740    0.6060    0.0000 O   0  0
    5.8440    6.3530    0.0000 C   0  0
    6.5580    5.9410    0.0000 C   0  0
    6.5580    5.1160    0.0000 O   0  0
    7.2720    6.3530    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 58  1  0
  3  4  1  0
  4  5  1  0
  4 55  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 55  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 52  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 49  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 46  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 43  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 46 48  2  0
 49 50  1  0
 49 51  2  0
 52 53  1  0
 52 54  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02223

> <Synonyms>
Ly231514 Tetra Glu

> <Origin>
Drug

> <PreferredName>
Ly231514 Tetra Glu

> <Canonical_Smiles>
NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c2C(=O)N1

> <MMDid>
36745

> <Molecular_Formula>
C35H42N8O15

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
8

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.276967

$$$$

  SciTegic01210910592D

 28 27  0  0  1  0            999 V2000
    4.8690    1.4500    0.0000 C   0  0
    4.2830    0.8690    0.0000 C   0  0
    3.4870    1.0860    0.0000 C   0  0
    2.9020    0.5050    0.0000 C   0  0
    2.1060    0.7220    0.0000 C   0  0
    1.8950    1.5200    0.0000 O   0  0
    1.5200    0.1410    0.0000 O   0  0
    0.7240    0.3580    0.0000 C   0  0
    0.1380   -0.2230    0.0000 C   0  0
   -0.6580   -0.0060    0.0000 C   0  0
   -1.2440   -0.5870    0.0000 O   0  0
   -2.0400   -0.3700    0.0000 P   0  0
   -2.2570   -1.1660    0.0000 S   0  0
   -1.8230    0.4260    0.0000 S   0  5
   -2.8360   -0.1530    0.0000 O   0  0
   -3.0460    0.6450    0.0000 C   0  0
   -3.8420    0.8620    0.0000 C   0  0
   -4.0520    1.6600    0.0000 N   0  3
   -4.8500    1.4500    0.0000 C   0  0
   -3.2540    1.8700    0.0000 C   0  0
   -4.2620    2.4580    0.0000 C   0  0
    0.3480   -1.0200    0.0000 O   0  0
    1.1440   -1.2380    0.0000 C   0  0
    1.7300   -0.6570    0.0000 O   0  0
    1.3540   -2.0350    0.0000 C   0  0
    2.1500   -2.2520    0.0000 C   0  0
    2.3600   -3.0500    0.0000 C   0  0
    3.1560   -3.2670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2  14  -1  18   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02225

> <Synonyms>
1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine

> <Origin>
Drug

> <PreferredName>
1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine

> <Canonical_Smiles>
CCCCC(=O)OCC(COP(=S)([S-])OCC[N+](C)(C)C)OC(=O)CCCC

> <MMDid>
36746

> <Molecular_Formula>
C18H36NO6PS2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.172168

$$$$

  SciTegic01210910592D

 50 57  0  0  0  0            999 V2000
    5.9260    1.0280    0.0000 N   0  0
    5.2120    1.4400    0.0000 C   0  0
    5.2120    2.2660    0.0000 C   0  0
    4.4970    2.6780    0.0000 C   0  0
    3.7830    2.2660    0.0000 C   0  0
    3.0680    2.6780    0.0000 C   0  0
    3.0680    3.5030    0.0000 C   0  0
    2.3540    3.9160    0.0000 C   0  0
    1.6400    3.5030    0.0000 C   0  0
    0.9250    3.9160    0.0000 N   0  0
    1.6400    2.6780    0.0000 C   0  0
    2.3540    2.2660    0.0000 C   0  0
    2.3540    1.4400    0.0000 N   0  3
    1.6400    1.0280    0.0000 C   0  0
    1.6400    0.2030    0.0000 C   0  0
    0.9250   -0.2100    0.0000 C   0  0
    0.9250   -1.0340    0.0000 C   0  0
    0.2100   -1.4470    0.0000 C   0  0
    0.2100   -2.2720    0.0000 C   0  0
   -0.5040   -2.6840    0.0000 C   0  0
   -1.2580   -2.3490    0.0000 C   0  0
   -1.8100   -2.9620    0.0000 N   0  0
   -2.6300   -2.8760    0.0000 C   0  0
   -2.9660   -2.1220    0.0000 C   0  0
   -3.7860   -2.0360    0.0000 N   0  0
   -4.1220   -1.2820    0.0000 C   0  0
   -3.6370   -0.6150    0.0000 C   0  0
   -2.8160   -0.7010    0.0000 C   0  0
   -2.3310   -0.0340    0.0000 C   0  0
   -2.6670    0.7200    0.0000 C   0  0
   -3.4870    0.8060    0.0000 C   0  0
   -3.9720    0.1390    0.0000 C   0  0
   -4.7930    0.2250    0.0000 N   0  0
   -5.2780   -0.4420    0.0000 C   0  0
   -6.0980   -0.3560    0.0000 C   0  0
   -6.5830   -1.0240    0.0000 C   0  0
   -6.2480   -1.7770    0.0000 C   0  0
   -5.4270   -1.8630    0.0000 C   0  0
   -4.9420   -1.1960    0.0000 C   0  0
   -1.3970   -3.6760    0.0000 N   0  0
   -0.5900   -3.5050    0.0000 N   0  0
    3.0680    1.0280    0.0000 C   0  0
    3.0680    0.2030    0.0000 C   0  0
    2.3540   -0.2100    0.0000 C   0  0
    2.3540   -1.0340    0.0000 C   0  0
    3.0680   -1.4470    0.0000 C   0  0
    3.7830   -1.0340    0.0000 C   0  0
    3.7830   -0.2100    0.0000 C   0  0
    3.7830    1.4400    0.0000 C   0  0
    4.4970    1.0280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 50  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 49  2  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 42  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 22 23  1  0
 22 40  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 39  2  0
 27 28  1  0
 27 32  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 39  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  2  0
 42 43  1  0
 42 49  1  0
 43 44  1  0
 43 48  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 49 50  1  0
M  CHG  1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02226

> <Synonyms>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium

> <Origin>
Drug

> <PreferredName>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium

> <Canonical_Smiles>
Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1

> <MMDid>
36747

> <Molecular_Formula>
C42H45N8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
661.377266

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.1300   -1.9500    0.0000 O   0  0
    0.1300   -1.1250    0.0000 C   0  0
    0.8440   -0.7120    0.0000 C   0  0
    0.8440    0.1120    0.0000 O   0  0
    0.1300    0.5250    0.0000 C   0  0
   -0.5850    0.1120    0.0000 C   0  0
   -0.5850   -0.7120    0.0000 C   0  0
   -1.2990   -1.1250    0.0000 O   0  0
    0.1300    1.3500    0.0000 C   0  0
   -0.5850    1.7620    0.0000 O   0  0
    0.8440    1.7620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02227

> <Synonyms>
4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid

> <Canonical_Smiles>
OC1COC(CC1O)C(=O)O

> <MMDid>
36748

> <Molecular_Formula>
C6H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.052825

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.7740   -1.9590    0.0000 O   0  0
    0.0600   -1.5470    0.0000 C   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 O   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 F   0  0
   -0.6550    0.5160    0.0000 C   0  0
   -1.3690    0.9280    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB02228
DB04084
DB04282
DB04483

> <Synonyms>
2-Fluoro-2-Deoxy-Beta-D-Galactopyranose
2-Deoxy-2-Fluoro-Alpha-D-Mannose
2-Deoxy-2fluoro-Glucose
2-Deoxy-2-Fluoro-Beta-D-Mannose

> <Origin>
Drug
Drug
Drug
Drug

> <PreferredName>
2-Fluoro-2-Deoxy-Beta-D-Galactopyranose

> <Canonical_Smiles>
OCC1OC(O)C(F)C(O)C1O

> <MMDid>
36749

> <Molecular_Formula>
C6H11FO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.0590532

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    4.1040   -5.0180    0.0000 C   0  0
    3.4370   -4.5330    0.0000 S   0  0
    3.5230   -3.7130    0.0000 C   0  0
    2.8560   -3.2280    0.0000 C   0  0
    2.9420   -2.4070    0.0000 C   0  0
    3.6960   -2.0720    0.0000 N   0  0
    2.2750   -1.9220    0.0000 C   0  0
    1.5210   -2.2580    0.0000 O   0  0
    2.3610   -1.1020    0.0000 N   0  0
    1.6940   -0.6170    0.0000 S   0  0
    2.1780    0.0510    0.0000 O   0  0
    1.2080   -1.2840    0.0000 O   0  0
    1.0260   -0.1320    0.0000 O   0  0
    0.2720   -0.4680    0.0000 C   0  0
   -0.3950    0.0170    0.0000 C   0  0
   -0.3950    0.8420    0.0000 O   0  0
   -1.1800    1.0970    0.0000 C   0  0
   -1.6650    0.4300    0.0000 C   0  0
   -2.4900    0.4300    0.0000 O   0  0
   -1.1800   -0.2380    0.0000 C   0  0
   -1.4350   -1.0220    0.0000 O   0  0
   -1.4350    1.8820    0.0000 N   0  0
   -0.9500    2.5490    0.0000 C   0  0
   -1.4350    3.2170    0.0000 N   0  0
   -2.2190    2.9620    0.0000 C   0  0
   -2.9340    3.3740    0.0000 C   0  0
   -2.9340    4.1990    0.0000 N   0  0
   -3.6480    2.9620    0.0000 N   0  0
   -3.6480    2.1370    0.0000 C   0  0
   -2.9340    1.7240    0.0000 N   0  0
   -2.2190    2.1370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  1  0
 22 31  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 31  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02229

> <Synonyms>
5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine

> <Origin>
Drug

> <PreferredName>
5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine

> <Canonical_Smiles>
CSCCC(N)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)N2C=NC3=C(N)NC=NC23

> <MMDid>
36750

> <Molecular_Formula>
C15H25N7O7S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.12569

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.5300   -0.2410    0.0000 N   0  0
    1.8150   -0.6540    0.0000 C   0  0
    1.1010   -0.2410    0.0000 N   0  0
    0.3860   -0.6540    0.0000 C   0  0
   -0.3980   -0.3990    0.0000 C   0  0
   -0.8840   -1.0660    0.0000 C   0  0
   -0.3980   -1.7340    0.0000 N   0  0
    0.3860   -1.4790    0.0000 C   0  0
    1.1010   -1.8910    0.0000 C   0  0
    1.1010   -2.7160    0.0000 O   0  0
    1.8150   -1.4790    0.0000 N   0  0
   -0.6540    0.3860    0.0000 C   0  0
   -0.1690    1.0530    0.0000 N   0  0
   -0.6540    1.7210    0.0000 C   0  0
   -0.3980    2.5050    0.0000 C   0  0
    0.4080    2.6770    0.0000 O   0  0
   -1.4380    1.4660    0.0000 C   0  0
   -2.1060    1.9510    0.0000 O   0  0
   -1.4380    0.6410    0.0000 C   0  0
   -2.1060    0.1560    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02230

> <Synonyms>
Immucillin-G

> <Origin>
Drug

> <PreferredName>
Immucillin-G

> <Canonical_Smiles>
NC1=Nc2c(c[nH]c2C(=O)N1)C3NC(CO)C(O)C3O

> <MMDid>
36751

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   -0.8680   -0.9630    0.0000 N   0  0
   -0.8000   -0.1410    0.0000 C   0  0
   -0.0540    0.2110    0.0000 C   0  0
    0.6240   -0.2580    0.0000 C   0  0
    1.3700    0.0940    0.0000 C   0  0
    2.0480   -0.3760    0.0000 C   0  0
    2.7940   -0.0240    0.0000 O   0  0
   -1.4780    0.3290    0.0000 C   0  0
   -1.4100    1.1510    0.0000 O   0  0
   -2.2240   -0.0240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02233
DB03412

> <Synonyms>
6-Hydroxy-D-Norleucine
6-Hydroxy-L-Norleucine

> <Origin>
Drug
Drug

> <PreferredName>
6-Hydroxy-D-Norleucine

> <Canonical_Smiles>
NC(CCCCO)C(=O)O

> <MMDid>
36752

> <Molecular_Formula>
C6H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.089544

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 C   0  0
    0.1190    0.3440    0.0000 S   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 N   0  0
   -1.3100    0.3440    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02234
DB02539

> <Synonyms>
Ethylisothiourea
S-Ethylisothiourea

> <Origin>
Drug
Drug

> <PreferredName>
Ethylisothiourea

> <Canonical_Smiles>
CCSC(=N)N

> <MMDid>
36753

> <Molecular_Formula>
C3H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.040819

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    1.6770    2.7870    0.0000 N   0  0
    1.9220    1.9990    0.0000 C   0  0
    1.3620    1.3930    0.0000 C   0  0
    0.5570    1.5750    0.0000 O   0  0
    1.6070    0.6050    0.0000 N   0  0
    1.0470   -0.0010    0.0000 C   0  0
    0.2280    0.0960    0.0000 O   0  0
   -0.1180   -0.6530    0.0000 C   0  0
   -0.9270   -0.8140    0.0000 C   0  0
   -1.4710   -0.1940    0.0000 O   0  0
   -2.2800   -0.3550    0.0000 P   0  0
   -2.1190   -1.1640    0.0000 O   0  0
   -2.4410    0.4540    0.0000 O   0  5
   -3.0890   -0.5160    0.0000 O   0  5
    0.4880   -1.2130    0.0000 C   0  0
    0.3910   -2.0320    0.0000 O   0  0
    1.2080   -0.8100    0.0000 C   0  0
    1.9570   -1.1550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  CHG  2  13  -1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02236

> <Synonyms>
Glycinamide Ribonucleotide

> <Origin>
Drug

> <PreferredName>
Glycinamide Ribonucleotide

> <Canonical_Smiles>
NCC(=O)NC1OC(COP(=O)([O-])[O-])C(O)C1O

> <MMDid>
36754

> <Molecular_Formula>
C7H13N2O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
284.039857

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    4.3340    1.2920    0.0000 C   0  0
    3.6200    0.8800    0.0000 O   0  0
    2.9060    1.2920    0.0000 C   0  0
    2.9060    2.1180    0.0000 C   0  0
    2.1910    2.5300    0.0000 C   0  0
    1.4770    2.1180    0.0000 C   0  0
    0.7620    2.5300    0.0000 N   0  0
    0.0480    2.1180    0.0000 C   0  0
   -0.6670    2.5300    0.0000 C   0  0
   -1.3810    2.1180    0.0000 C   0  0
   -2.0960    2.5300    0.0000 Cl  0  0
   -1.3810    1.2920    0.0000 C   0  0
   -0.6670    0.8800    0.0000 C   0  0
    0.0480    1.2920    0.0000 C   0  0
    0.7620    0.8800    0.0000 C   0  0
    0.7620    0.0550    0.0000 N   0  0
    0.0480   -0.3580    0.0000 C   0  0
   -0.6670    0.0550    0.0000 C   0  0
    0.0480   -1.1820    0.0000 C   0  0
   -0.6670   -1.5950    0.0000 C   0  0
   -0.6670   -2.4200    0.0000 C   0  0
   -1.3810   -2.8320    0.0000 N   0  0
   -2.0960   -2.4200    0.0000 C   0  0
   -2.8100   -2.8320    0.0000 C   0  0
   -3.5250   -2.4200    0.0000 Cl  0  0
   -1.3810   -3.6580    0.0000 C   0  0
   -2.0960   -4.0700    0.0000 C   0  0
   -2.0960   -4.8950    0.0000 Cl  0  0
    1.4770    1.2920    0.0000 C   0  0
    2.1910    0.8800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 30  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 29  2  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02240

> <Synonyms>
N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine

> <Origin>
Drug

> <PreferredName>
N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine

> <Canonical_Smiles>
COc1ccc2Nc3cc(Cl)ccc3\C(=N/C(C)CCCN(CCCl)CCCl)\c2c1

> <MMDid>
36755

> <Molecular_Formula>
C23H28Cl3N3O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.12979513

$$$$

  SciTegic01210910592D

 34 38  0  0  1  0            999 V2000
    2.3870    0.6400    0.0000 O   0  0
    2.2040   -0.1640    0.0000 O   0  0
    1.4160   -0.4080    0.0000 C   0  0
    2.2040   -0.6520    0.0000 C   0  0
    2.8090   -0.0910    0.0000 C   0  0
    3.5970   -0.3350    0.0000 C   0  0
    4.2030    0.2260    0.0000 C   0  0
    4.0200    1.0300    0.0000 C   0  0
    4.6250    1.5910    0.0000 O   0  0
    3.2320    1.2740    0.0000 C   0  0
    2.6260    0.7130    0.0000 C   0  0
    0.9310    0.2590    0.0000 N   0  0
    0.1460    0.0040    0.0000 C   0  0
    0.1460   -0.8200    0.0000 N   0  0
   -0.5680   -1.2330    0.0000 C   0  0
   -1.2830   -0.8200    0.0000 C   0  0
   -1.2830    0.0040    0.0000 N   0  0
   -0.5680    0.4170    0.0000 C   0  0
   -0.5680    1.2420    0.0000 C   0  0
   -1.2830    1.6540    0.0000 C   0  0
   -1.2830    2.4800    0.0000 C   0  0
   -1.9970    2.8920    0.0000 C   0  0
   -2.7120    2.4800    0.0000 C   0  0
   -2.7120    1.6540    0.0000 C   0  0
   -1.9970    1.2420    0.0000 C   0  0
   -1.9970   -1.2330    0.0000 C   0  0
   -2.7120   -0.8200    0.0000 C   0  0
   -3.4260   -1.2330    0.0000 C   0  0
   -3.4260   -2.0580    0.0000 C   0  0
   -4.1400   -2.4700    0.0000 O   0  0
   -2.7120   -2.4700    0.0000 C   0  0
   -1.9970   -2.0580    0.0000 C   0  0
    0.9310   -1.0760    0.0000 C   0  0
    1.1860   -1.8600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  3 33  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 33  1  0
 15 16  2  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 26 32  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 33 34  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02241

> <Synonyms>
8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

> <Origin>
Drug

> <PreferredName>
8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

> <Canonical_Smiles>
OOC1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O

> <MMDid>
36756

> <Molecular_Formula>
C26H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.148122

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -0.2600   -2.1000    0.0000 O   0  0
    0.4550   -1.6880    0.0000 C   0  0
    1.1690   -2.1000    0.0000 O   0  0
    0.4550   -0.8620    0.0000 C   0  0
   -0.2600   -0.4500    0.0000 C   0  0
   -0.2600    0.3750    0.0000 C   0  0
    0.4550    0.7880    0.0000 C   0  0
    0.4550    1.6120    0.0000 C   0  0
   -0.2600    2.0250    0.0000 C   0  0
   -0.9740    1.6120    0.0000 C   0  0
   -0.9740    0.7880    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02242

> <Synonyms>
Cyclohexane Propionic Acid

> <Origin>
Drug

> <PreferredName>
Cyclohexane Propionic Acid

> <Canonical_Smiles>
OC(=O)CCC1CCCCC1

> <MMDid>
36757

> <Molecular_Formula>
C9H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.11503

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
    0.6020   -3.4580    0.0000 C   0  0
   -0.1120   -3.0460    0.0000 C   0  0
   -0.1120   -2.2210    0.0000 C   0  0
   -0.8260   -1.8080    0.0000 C   0  0
   -0.8260   -0.9830    0.0000 N   0  0
   -0.1120   -0.5710    0.0000 C   0  0
    0.6020   -0.9830    0.0000 O   0  0
   -0.1120    0.2540    0.0000 C   0  0
   -0.8260    0.6670    0.0000 C   0  0
   -0.8260    1.4920    0.0000 C   0  0
   -0.1120    1.9040    0.0000 C   0  0
   -0.1120    2.7290    0.0000 C   0  0
   -0.8260    3.1420    0.0000 C   0  0
   -1.5410    2.7290    0.0000 C   0  0
   -1.5410    1.9040    0.0000 C   0  0
    0.6020    0.6670    0.0000 N   0  0
    0.6020    1.4920    0.0000 C   0  0
    0.1900    2.2060    0.0000 O   0  0
    1.3170    1.9040    0.0000 N   0  0
    2.0310    1.4920    0.0000 C   0  0
    2.7460    1.9040    0.0000 C   0  0
    2.7460    2.7290    0.0000 C   0  0
    2.0310    3.1420    0.0000 C   0  0
    1.3170    2.7290    0.0000 C   0  0
    3.4600    3.1420    0.0000 N   0  0
    4.1750    2.7290    0.0000 C   0  0
    4.8890    3.1420    0.0000 C   0  0
    4.8890    3.9670    0.0000 O   0  0
    4.1750    4.3790    0.0000 C   0  0
    3.4600    3.9670    0.0000 C   0  0
   -1.5410   -2.2210    0.0000 C   0  0
   -1.5410   -3.0460    0.0000 C   0  0
   -2.2550   -3.4580    0.0000 S   0  0
   -1.8430   -4.1730    0.0000 O   0  0
   -2.6680   -2.7440    0.0000 O   0  0
   -2.9700   -3.8710    0.0000 C   0  0
   -3.6840   -3.4580    0.0000 C   0  0
   -4.3990   -3.8710    0.0000 C   0  0
   -4.3990   -4.6960    0.0000 C   0  0
   -3.6840   -5.1080    0.0000 C   0  0
   -2.9700   -4.6960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 36 41  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02243

> <Synonyms>
4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide

> <Origin>
Drug

> <PreferredName>
4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide

> <Canonical_Smiles>
CCCC(NC(=O)C(Cc1ccccc1)NC(=O)N2CCC(CC2)N3CCOCC3)\C=C\S(=O)(=O)c4ccccc4

> <MMDid>
36758

> <Molecular_Formula>
C31H42N4O5S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.287592

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
   -1.7520    0.9000    0.0000 N   0  0
   -1.0380    0.4880    0.0000 C   0  0
   -0.3230    0.9000    0.0000 N   0  0
    0.3910    0.4880    0.0000 C   0  0
    0.3910   -0.3380    0.0000 C   0  0
    1.1760   -0.5920    0.0000 C   0  0
    1.6610    0.0750    0.0000 C   0  0
    1.1760    0.7420    0.0000 N   0  0
   -0.3230   -0.7500    0.0000 C   0  0
   -0.3230   -1.5750    0.0000 O   0  0
   -1.0380   -0.3380    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
  9 10  2  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02245

> <Synonyms>
7-Deazaguanine

> <Origin>
Drug

> <PreferredName>
7-Deazaguanine

> <Canonical_Smiles>
NC1=NC2=C(CC=N2)C(=O)N1

> <MMDid>
36759

> <Molecular_Formula>
C6H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.054161

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   -0.9510   -3.2270    0.0000 C   0  0
   -0.6960   -2.4420    0.0000 C   0  0
    0.1110   -2.2710    0.0000 C   0  0
    0.3660   -1.4860    0.0000 N   0  0
   -0.1860   -0.8730    0.0000 C   0  0
   -0.9930   -1.0450    0.0000 S   0  0
   -1.2480   -1.8290    0.0000 C   0  0
    0.0690   -0.0890    0.0000 C   0  0
   -0.4830    0.5240    0.0000 N   0  0
   -0.2280    1.3090    0.0000 C   0  0
    0.5790    1.4810    0.0000 O   0  0
   -0.7800    1.9220    0.0000 C   0  0
   -0.5250    2.7070    0.0000 C   0  0
    0.2600    2.9620    0.0000 S   0  0
    0.2600    3.7870    0.0000 C   0  0
   -0.5250    4.0420    0.0000 C   0  0
   -1.0100    3.3740    0.0000 C   0  0
    0.8760    0.0830    0.0000 C   0  0
    1.1310    0.8680    0.0000 O   0  0
    1.4280   -0.5300    0.0000 O   0  0
    0.6630   -2.8840    0.0000 C   0  0
    0.4080   -3.6690    0.0000 O   0  0
    1.4700   -2.7120    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 18  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02247

> <Synonyms>
Hydrolyzed Cephalothin

> <Origin>
Drug

> <PreferredName>
Hydrolyzed Cephalothin

> <Canonical_Smiles>
CC1=C(NC(SC1)C(NC(=O)Cc2cccs2)C(=O)O)C(=O)O

> <MMDid>
36760

> <Molecular_Formula>
C14H16N2O5S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.050065

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.3370    1.0730    0.0000 C   0  0
    0.6700    0.5880    0.0000 C   0  0
   -0.1150    0.8430    0.0000 C   0  0
   -0.6000    0.1750    0.0000 C   0  0
   -0.1150   -0.4920    0.0000 N   0  0
    0.6700   -0.2370    0.0000 C   0  0
    1.3370   -0.7220    0.0000 C   0  0
    2.0910   -0.3860    0.0000 O   0  0
    1.2510   -1.5420    0.0000 O   0  0
   -1.4250    0.1750    0.0000 S   0  0
   -1.4250   -0.6500    0.0000 O   0  0
   -1.4250    1.0000    0.0000 O   0  0
   -2.2500    0.1750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02248

> <Synonyms>
3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid

> <Canonical_Smiles>
CC1CC(NC1C(=O)O)S(=O)(=O)O

> <MMDid>
36761

> <Molecular_Formula>
C6H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.035795

$$$$

  SciTegic01210910592D

 38 46  0  0  1  0            999 V2000
   -0.1060    3.5820    0.0000 C   0  0
   -0.8380    3.8800    0.0000 C   0  0
   -1.4790    3.3590    0.0000 N   0  0
   -2.2020    3.6960    0.0000 C   0  0
   -2.7290    3.1090    0.0000 C   0  0
   -2.2980    2.3570    0.0000 N   0  0
   -2.7930    1.7400    0.0000 C   0  0
   -2.4940    0.9340    0.0000 C   0  0
   -1.7170    0.7580    0.0000 C   0  0
   -1.1910    1.2270    0.0000 N   0  3
   -1.7630    1.5710    0.0000 C   0  0
   -0.6760    1.3590    0.0000 C   0  0
   -0.6690    2.2590    0.0000 N   0  0
    0.0240    2.7900    0.0000 C   0  0
   -1.4790    2.3940    0.0000 Cu  0  0
   -0.2950    1.8180    0.0000 C   0  0
    0.2690    1.3180    0.0000 C   0  0
   -0.1510    0.5890    0.0000 C   0  0
    0.2600   -0.1000    0.0000 C   0  0
    1.0820   -0.0790    0.0000 C   0  0
    1.5340   -0.7320    0.0000 C   0  0
    0.9440   -1.3720    0.0000 N   0  3
    0.1420   -1.4380    0.0000 C   0  0
   -0.2690   -2.1570    0.0000 C   0  0
    0.0930   -2.8880    0.0000 C   0  0
    0.9130   -2.9910    0.0000 N   0  0
    1.3210   -3.6830    0.0000 C   0  0
    2.0690   -3.5270    0.0000 C   0  0
    2.2690   -2.6500    0.0000 N   0  0
    2.4810   -3.3520    0.0000 C   0  0
    1.7450   -3.9280    0.0000 C   0  0
    0.8850   -3.5080    0.0000 C   0  0
    0.9030   -2.5760    0.0000 N   0  0
    0.5300   -1.8610    0.0000 C   0  0
    1.6400   -1.5810    0.0000 C   0  0
    1.4910   -2.3150    0.0000 Cu  0  0
    1.4890    0.6470    0.0000 C   0  0
    1.0660    1.3500    0.0000 C   0  0
  1  2  1  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 17 38  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 37  2  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 22 36  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 36  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 37 38  1  0
M  CHG  2  10   1  22   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02250

> <Synonyms>
Cu-Bicyclam

> <Origin>
Drug

> <PreferredName>
Cu-Bicyclam

> <Canonical_Smiles>
C(c1ccc(C[N+]23CCCN4CCN5CCCN(CC2)[Cu]345)cc1)[N+]67CCCN8CCN9CCCN(CC6)[Cu]789

> <MMDid>
36762

> <Molecular_Formula>
C28H48Cu2N8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
2

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
622.2604922

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4140    0.0000 I   0  0
    0.0000   -0.5890    0.0000 C   0  0
    0.7140   -0.1770    0.0000 C   0  0
    0.7140    0.6480    0.0000 C   0  0
    0.0000    1.0610    0.0000 C   0  0
   -0.7140    0.6480    0.0000 C   0  0
   -0.7140   -0.1770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02252

> <Synonyms>
Iodophenyl

> <Origin>
Drug

> <PreferredName>
Iodophenyl

> <Canonical_Smiles>
Ic1ccccc1

> <MMDid>
36763

> <Molecular_Formula>
C6H5I

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.943593

$$$$

  SciTegic01210910592D

 32 32  0  0  1  0            999 V2000
    3.8660   -6.9050    0.0000 O   0  0
   13.3920    6.5950    0.0000 O   0  0
    3.0000   -4.4050    0.0000 C   0  0
    3.0000   -5.4050    0.0000 C   0  0
    3.8660   -5.9050    0.0000 C   0  0  1  0  0  0
    3.8660   -3.9050    0.0000 C   0  0
    4.7320   -5.4050    0.0000 C   0  0
    4.7320   -4.4050    0.0000 C   0  0
    2.5000   -3.5390    0.0000 C   0  0
    2.0000   -4.4050    0.0000 C   0  0
    3.8660   -2.9050    0.0000 C   0  0
    5.5980   -3.9050    0.0000 C   0  0
    4.7320   -2.4050    0.0000 C   0  0
    4.7320   -1.4050    0.0000 C   0  0
    3.8660   -0.9050    0.0000 C   0  0
    5.5980   -0.9050    0.0000 C   0  0
    5.5980    0.0950    0.0000 C   0  0
    6.4640    0.5950    0.0000 C   0  0
    6.4640    1.5950    0.0000 C   0  0
    5.5980    2.0950    0.0000 C   0  0
    7.3300    2.0950    0.0000 C   0  0
    8.1960    1.5950    0.0000 C   0  0
    9.0620    2.0950    0.0000 C   0  0
    9.9280    1.5950    0.0000 C   0  0
   10.7940    2.0950    0.0000 C   0  0
   10.7940    3.0950    0.0000 C   0  0
   12.5260    5.0950    0.0000 C   0  0
   11.6600    1.5950    0.0000 C   0  0
   11.6600    4.5950    0.0000 C   0  0
   11.6600    3.5950    0.0000 C   0  0
   12.5260    6.0950    0.0000 C   0  0
   13.3920    4.5950    0.0000 C   0  0
  5  1  1  1
  2 31  1  0
  3  4  1  0
  3  6  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  5  7  1  0
  6  8  2  0
  6 11  1  0
  7  8  1  0
  8 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 28  1  0
 26 30  2  0
 27 29  2  0
 27 31  1  0
 27 32  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02253

> <Synonyms>
(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol

> <Origin>
Drug

> <PreferredName>
(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol

> <Canonical_Smiles>
C\C(=C/C=C/C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C)\CO

> <MMDid>
36764

> <Molecular_Formula>
C30H42O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.31848

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
    0.0140   -2.0220    0.0000 C   0  0
    0.2680   -1.2380    0.0000 C   0  0
    1.0530   -0.9830    0.0000 C   0  0
    1.7200   -1.4680    0.0000 C   0  0
    2.4740   -1.1320    0.0000 C   0  0
    3.1420   -1.6170    0.0000 O   0  0
    3.8950   -1.2810    0.0000 P   0  0
    3.5600   -0.5280    0.0000 O   0  0
    4.2310   -2.0350    0.0000 O   0  5
    4.6490   -0.9460    0.0000 O   0  5
    1.0530   -0.1580    0.0000 S   0  0
    0.2680    0.0970    0.0000 C   0  0
   -0.2160   -0.5700    0.0000 N   0  3
   -1.0420   -0.5700    0.0000 C   0  0
   -1.4540    0.1440    0.0000 C   0  0
   -1.0420    0.8590    0.0000 C   0  0
   -1.4540    1.5730    0.0000 N   0  0
   -2.2790    1.5730    0.0000 C   0  0
   -2.6920    0.8590    0.0000 N   0  0
   -2.2790    0.1440    0.0000 C   0  0
   -2.6920   -0.5700    0.0000 N   0  0
   -2.6920    2.2880    0.0000 C   0  0
   -3.4060    1.8750    0.0000 F   0  0
   -1.9770    2.7000    0.0000 F   0  0
   -3.1040    3.0020    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  CHG  3   9  -1  10  -1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02254

> <Synonyms>
Trifluoro-thiamin phosphate

> <Origin>
Drug

> <PreferredName>
Trifluoro-thiamin phosphate

> <Canonical_Smiles>
Cc1c(CCOP(=O)([O-])[O-])sc[n+]1Cc2cnc(nc2N)C(F)(F)F

> <MMDid>
36765

> <Molecular_Formula>
C12H13F3N4O4PS

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
397.0341746

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
    0.6620    2.4110    0.0000 C   0  0
    0.1100    1.7980    0.0000 N   0  0
    0.3650    1.0140    0.0000 C   0  0
    1.1720    0.8420    0.0000 O   0  0
   -0.1870    0.4000    0.0000 C   0  0
   -0.9940    0.5720    0.0000 C   0  0
   -1.2490    1.3570    0.0000 C   0  0
   -0.7640    2.0240    0.0000 C   0  0
   -1.2490    2.6920    0.0000 N   0  0
   -2.0330    2.4370    0.0000 C   0  0
   -2.7480    2.8490    0.0000 C   0  0
   -3.4620    2.4370    0.0000 C   0  0
   -3.4620    1.6120    0.0000 C   0  0
   -2.7480    1.1990    0.0000 C   0  0
   -2.0330    1.6120    0.0000 C   0  0
    0.0680   -0.3840    0.0000 N   0  0
    0.8750   -0.5560    0.0000 C   0  0
    1.4270    0.0580    0.0000 O   0  0
    1.1300   -1.3400    0.0000 C   0  0
    0.5780   -1.9530    0.0000 C   0  0
    0.8330   -2.7380    0.0000 C   0  0
    1.6400   -2.9100    0.0000 C   0  0
    0.2810   -3.3510    0.0000 C   0  0
    1.9370   -1.5120    0.0000 C   0  0
    2.1920   -2.2960    0.0000 C   0  0
    1.4070   -2.5510    0.0000 O   0  0
    2.9990   -2.4680    0.0000 N   0  0
    3.2540   -3.2530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02255

> <Synonyms>
GM6001

> <Origin>
Drug

> <PreferredName>
GM6001

> <Canonical_Smiles>
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)CC(=O)NO

> <MMDid>
36766

> <Molecular_Formula>
C20H28N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.211056

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    1.9330    0.9790    0.0000 C   0  0
    1.8650    0.1570    0.0000 C   0  0
    2.5430   -0.3130    0.0000 O   0  0
    1.1190   -0.1960    0.0000 N   0  0
    1.0510   -1.0180    0.0000 Br  0  0
    0.4410    0.2740    0.0000 C   0  0
   -0.3050   -0.0780    0.0000 C   0  0
   -0.9830    0.3920    0.0000 O   0  0
   -1.7290    0.0390    0.0000 P   0  0
   -1.3770   -0.7070    0.0000 O   0  0
   -2.0820    0.7850    0.0000 O   0  0
   -2.4750   -0.3130    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02257

> <Synonyms>
N-Bromoacetyl-Aminoethyl Phosphate

> <Origin>
Drug

> <PreferredName>
N-Bromoacetyl-Aminoethyl Phosphate

> <Canonical_Smiles>
CC(=O)N(Br)CCOP(=O)(O)O

> <MMDid>
36767

> <Molecular_Formula>
C4H9BrNO5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.9401736

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    2.2440   -3.2360    0.0000 C   0  0
    2.0010   -2.4480    0.0000 C   0  0
    1.7570   -3.2360    0.0000 C   0  0
    2.7150   -2.0350    0.0000 C   0  0
    2.7150   -1.2100    0.0000 C   0  0
    2.0010   -0.7980    0.0000 C   0  0
    1.7570   -0.0090    0.0000 C   0  0
    2.2440   -0.0090    0.0000 C   0  0
    1.2860   -1.2100    0.0000 C   0  0
    0.5720   -0.7980    0.0000 C   0  0
   -0.1430   -1.2100    0.0000 C   0  0
   -0.1430   -2.0350    0.0000 C   0  0
    0.5720   -2.4480    0.0000 C   0  0
    1.2860   -2.0350    0.0000 C   0  0
   -0.8570   -0.7980    0.0000 C   0  0
   -1.5720   -1.2100    0.0000 N   0  0
   -1.5720   -2.0350    0.0000 O   0  0
   -0.8570    0.0280    0.0000 C   0  0
   -0.1430    0.4400    0.0000 C   0  0
   -0.1430    1.2650    0.0000 C   0  0
   -0.8570    1.6780    0.0000 C   0  0
   -0.8570    2.5020    0.0000 C   0  0
   -1.5720    2.9150    0.0000 C   0  0
   -2.2860    2.5020    0.0000 C   0  0
   -2.2860    1.6780    0.0000 C   0  0
   -1.5720    1.2650    0.0000 C   0  0
   -1.5720    0.4400    0.0000 C   0  0
   -1.5720    3.7400    0.0000 C   0  0
   -2.2860    4.1520    0.0000 O   0  0
   -0.8570    4.1520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 14  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 11 15  1  0
 12 13  2  0
 13 14  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 27  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 23 28  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02258

> <Synonyms>
SR11254

> <Origin>
Drug

> <PreferredName>
SR11254

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(ccc12)\C(=N/O)\c3ccc4cc(ccc4c3)C(=O)O

> <MMDid>
36768

> <Molecular_Formula>
C26H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.199094

$$$$

  SciTegic01210910592D

 36 39  0  0  0  0            999 V2000
    3.4690    0.4060    0.0000 C   0  0
    3.0560   -0.3080    0.0000 C   0  0
    2.2310   -0.3080    0.0000 C   0  0
    1.7460    0.3590    0.0000 O   0  0
    0.9620    0.1040    0.0000 C   0  0
    0.2470    0.5170    0.0000 C   0  0
   -0.4670    0.1040    0.0000 C   0  0
   -0.4670   -0.7210    0.0000 C   0  0
    0.2470   -1.1330    0.0000 C   0  0
    0.9620   -0.7210    0.0000 C   0  0
    1.7460   -0.9760    0.0000 C   0  0
    2.0010   -1.7600    0.0000 C   0  0
    2.8080   -1.9320    0.0000 O   0  0
    1.4490   -2.3730    0.0000 C   0  0
    0.6420   -2.2020    0.0000 C   0  0
    0.0900   -2.8150    0.0000 C   0  0
   -0.7170   -2.6430    0.0000 Br  0  0
    0.3450   -3.6000    0.0000 C   0  0
   -0.2070   -4.2130    0.0000 O   0  0
    1.1520   -3.7710    0.0000 C   0  0
    1.4070   -4.5560    0.0000 Br  0  0
    1.7040   -3.1580    0.0000 C   0  0
   -1.1820    0.5170    0.0000 S   0  0
   -1.5940   -0.1980    0.0000 O   0  0
   -0.7690    1.2310    0.0000 O   0  0
   -1.8960    0.9290    0.0000 N   0  0
   -1.8960    1.7540    0.0000 C   0  0
   -1.1820    2.1670    0.0000 C   0  0
   -1.1820    2.9920    0.0000 C   0  0
   -1.8960    3.4040    0.0000 C   0  0
   -2.6110    2.9920    0.0000 C   0  0
   -2.6110    2.1670    0.0000 C   0  0
   -1.8960    4.2290    0.0000 S   0  0
   -2.7210    4.2290    0.0000 N   0  0
   -1.0710    4.2290    0.0000 O   0  0
   -1.8960    5.0540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 23  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 33  1  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02259

> <Synonyms>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide

> <Origin>
Drug

> <PreferredName>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide

> <Canonical_Smiles>
CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)N

> <MMDid>
36769

> <Molecular_Formula>
C23H18Br2N2O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.8922202

$$$$

  SciTegic01210910592D

 15 14  0  0  0  0            999 V2000
    3.2320    1.1330    0.0000 O   0  0
    3.2750    0.3100    0.0000 C   0  0
    4.0100   -0.0650    0.0000 O   0  0
    2.5830   -0.1400    0.0000 C   0  0
    1.8480    0.2350    0.0000 C   0  0
    1.1560   -0.2150    0.0000 C   0  0
    0.4210    0.1600    0.0000 C   0  0
   -0.2710   -0.2900    0.0000 C   0  0
   -1.0060    0.0850    0.0000 C   0  0
   -1.0490    0.9090    0.0000 O   0  0
   -1.6980   -0.3640    0.0000 C   0  0
   -2.4330    0.0100    0.0000 C   0  0
   -3.1250   -0.4390    0.0000 C   0  0
   -3.0820   -1.2630    0.0000 O   0  0
   -3.8600   -0.0650    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02260

> <Synonyms>
4-Oxosebacic Acid

> <Origin>
Drug

> <PreferredName>
4-Oxosebacic Acid

> <Canonical_Smiles>
OC(=O)CCCCCC(=O)CCC(=O)O

> <MMDid>
36770

> <Molecular_Formula>
C10H16O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.099775

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    0.4200   -1.7470    0.0000 O   0  0
    0.4200   -0.9220    0.0000 C   0  0
    1.1350   -0.5100    0.0000 O   0  0
    1.1350    0.3150    0.0000 C   0  0
    0.4200    0.7280    0.0000 C   0  0
    0.4200    1.5530    0.0000 O   0  0
   -0.2940    0.3150    0.0000 C   0  0
   -1.0090    0.7280    0.0000 O   0  0
   -0.2940   -0.5100    0.0000 C   0  0
   -1.0090   -0.9220    0.0000 O   0  0
   -1.7230   -0.5100    0.0000 S   0  0
   -2.1360   -1.2240    0.0000 O   0  0
   -1.3110    0.2050    0.0000 O   0  0
   -2.4380   -0.0970    0.0000 O   0  0
    1.8490    0.7280    0.0000 C   0  0
    1.8490    1.5530    0.0000 O   0  0
    2.5640    0.3150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4 15  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02264

> <Synonyms>
O2-Sulfo-Glucuronic Acid

> <Origin>
Drug

> <PreferredName>
O2-Sulfo-Glucuronic Acid

> <Canonical_Smiles>
OC1OC(C(O)C(O)C1OS(=O)(=O)O)C(=O)O

> <MMDid>
36771

> <Molecular_Formula>
C6H10O10S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.999471

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.1690    0.2250    0.0000 C   0  0
    0.5460   -0.3150    0.0000 C   0  0
   -0.2340   -0.0450    0.0000 Si  0  0
   -0.5040   -0.8250    0.0000 C   0  0
    0.0360    0.7340    0.0000 C   0  0
   -1.0130    0.2250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02265

> <Synonyms>
Ethyl-Trimethyl-Silane

> <Origin>
Drug

> <PreferredName>
Ethyl-Trimethyl-Silane

> <Canonical_Smiles>
CC[Si](C)(C)C

> <MMDid>
36772

> <Molecular_Formula>
C5H14Si

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.086477

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    1.3270   -1.4140    0.0000 C   0  0
    0.6120   -1.8270    0.0000 C   0  0
    0.6120   -2.6520    0.0000 O   0  0
   -0.1020   -1.4140    0.0000 N   0  0
   -0.1020   -0.5890    0.0000 C   0  0
    0.6120   -0.1770    0.0000 C   0  0
    0.6120    0.6480    0.0000 C   0  0
   -0.1020    1.0610    0.0000 C   0  0
   -0.8160    0.6480    0.0000 C   0  0
   -0.8160   -0.1770    0.0000 C   0  0
   -1.5310   -0.5890    0.0000 N   0  0
   -0.1020    1.8860    0.0000 C   0  0
   -0.8160    2.2980    0.0000 O   0  0
    0.6120    2.2980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02268

> <Synonyms>
4-(Acetylamino)-3-Amino Benzoic Acid

> <Origin>
Drug

> <PreferredName>
4-(Acetylamino)-3-Amino Benzoic Acid

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1N)C(=O)O

> <MMDid>
36773

> <Molecular_Formula>
C9H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.069143

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    3.5160    3.6220    0.0000 C   0  0
    4.2310    3.2100    0.0000 N   0  3
    4.9450    2.7980    0.0000 C   0  0
    4.6430    3.9240    0.0000 C   0  0
    3.8180    2.4960    0.0000 C   0  0
    2.9930    2.4960    0.0000 C   0  0
    2.5810    1.7810    0.0000 C   0  0
    2.9930    1.0670    0.0000 C   0  0
    2.5810    0.3520    0.0000 C   0  0
    1.7560    0.3520    0.0000 N   0  0
    1.3430   -0.3620    0.0000 C   0  0
    1.7560   -1.0770    0.0000 O   0  0
    0.5180   -0.3620    0.0000 C   0  0
    0.0330    0.3050    0.0000 C   0  0
   -0.7510    0.0500    0.0000 C   0  0
   -1.4660    0.4630    0.0000 C   0  0
   -2.1800    0.0500    0.0000 C   0  0
   -2.8950    0.4630    0.0000 O   0  0
   -2.8950    1.2880    0.0000 C   0  0
   -3.6090    1.7000    0.0000 C   0  0
   -3.6090    2.5250    0.0000 C   0  0
   -4.3240    2.9380    0.0000 C   0  0
   -5.0380    2.5250    0.0000 C   0  0
   -5.0380    1.7000    0.0000 C   0  0
   -4.3240    1.2880    0.0000 C   0  0
   -2.1800   -0.7750    0.0000 C   0  0
   -1.4660   -1.1870    0.0000 C   0  0
   -0.7510   -0.7750    0.0000 C   0  0
    0.0330   -1.0300    0.0000 N   0  0
    0.2880   -1.8140    0.0000 C   0  0
   -0.2640   -2.4280    0.0000 C   0  0
   -1.0710   -2.2560    0.0000 C   0  0
   -1.6230   -2.8690    0.0000 C   0  0
   -1.3680   -3.6540    0.0000 C   0  0
   -0.5610   -3.8250    0.0000 C   0  0
   -0.0090   -3.2120    0.0000 C   0  0
   -0.3060   -4.6100    0.0000 C   0  0
    0.5010   -4.7810    0.0000 N   0  0
   -0.8580   -5.2230    0.0000 N   0  0
    3.8180    1.0670    0.0000 C   0  0
    4.2310    1.7810    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 41  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 40  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 28  2  0
 16 17  2  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02269

> <Synonyms>
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium

> <Origin>
Drug

> <PreferredName>
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium

> <Canonical_Smiles>
C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(=N)N)cc1

> <MMDid>
36774

> <Molecular_Formula>
C34H36N5O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
546.287449

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    1.9130    1.0510    0.0000 C   0  0
    2.1660    0.2660    0.0000 C   0  0
    2.9730    0.0930    0.0000 C   0  0
    1.6130   -0.3460    0.0000 C   0  0
    0.8070   -0.1730    0.0000 C   0  0
    0.2530   -0.7850    0.0000 S   0  0
   -0.5530   -0.6120    0.0000 P   0  0
   -0.7260   -1.4190    0.0000 O   0  0
   -0.3800    0.1950    0.0000 O   0  0
   -1.3600   -0.4390    0.0000 O   0  0
   -1.6130    0.3460    0.0000 P   0  0
   -2.3980    0.0930    0.0000 O   0  0
   -0.8280    0.6000    0.0000 O   0  0
   -1.8670    1.1310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02270

> <Synonyms>
Dimethylallyl S-Thiolodiphosphate

> <Origin>
Drug

> <PreferredName>
Dimethylallyl S-Thiolodiphosphate

> <Canonical_Smiles>
CC(C)CCSP(=O)(O)OP(=O)(O)O

> <MMDid>
36775

> <Molecular_Formula>
C5H14O6P2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.998635

$$$$

  SciTegic01210910592D

 64 66  0  0  1  0            999 V2000
   -6.9030  -13.6140    0.0000 C   0  0
   -6.8160  -12.7940    0.0000 C   0  0
   -6.0630  -12.4580    0.0000 C   0  0
   -5.9760  -11.6380    0.0000 C   0  0
   -5.2230  -11.3020    0.0000 C   0  0
   -5.1370  -10.4820    0.0000 C   0  0
   -4.3830  -10.1460    0.0000 C   0  0
   -4.2970   -9.3260    0.0000 C   0  0
   -3.5430   -8.9900    0.0000 C   0  0
   -3.4570   -8.1690    0.0000 C   0  0
   -2.7030   -7.8340    0.0000 C   0  0
   -2.6170   -7.0140    0.0000 C   0  0
   -1.8630   -6.6780    0.0000 C   0  0
   -1.7770   -5.8570    0.0000 C   0  0
   -2.4440   -5.3720    0.0000 O   0  0
   -1.0230   -5.5220    0.0000 C   0  0
   -0.9370   -4.7010    0.0000 S   0  0
   -0.1830   -4.3660    0.0000 C   0  0
   -0.0970   -3.5450    0.0000 C   0  0
    0.6560   -3.2100    0.0000 N   0  0
    0.7430   -2.3890    0.0000 C   0  0
    0.0750   -1.9040    0.0000 O   0  0
    1.4960   -2.0540    0.0000 C   0  0
    1.5830   -1.2330    0.0000 C   0  0
    2.3360   -0.8980    0.0000 N   0  0
    2.4230   -0.0770    0.0000 C   0  0
    1.7550    0.4080    0.0000 O   0  0
    3.1760    0.2580    0.0000 C   0  0
    3.8440   -0.2270    0.0000 O   0  0
    3.2620    1.0790    0.0000 C   0  0
    4.0830    0.9920    0.0000 C   0  0
    2.4420    1.1650    0.0000 C   0  0
    3.3490    1.8990    0.0000 C   0  0
    4.1020    2.2350    0.0000 O   0  0
    4.1890    3.0550    0.0000 P   0  0
    5.0090    2.9690    0.0000 O   0  0
    3.3680    3.1420    0.0000 O   0  0
    4.2750    3.8760    0.0000 O   0  0
    3.6070    4.3610    0.0000 P   0  0
    4.0920    5.0280    0.0000 O   0  0
    3.1220    3.6930    0.0000 O   0  0
    2.9400    4.8460    0.0000 O   0  0
    2.1860    4.5100    0.0000 C   0  0
    1.5190    4.9950    0.0000 C   0  0
    1.5190    5.8200    0.0000 O   0  0
    0.7340    6.0750    0.0000 C   0  0
    0.2490    5.4080    0.0000 C   0  0
   -0.5760    5.4080    0.0000 O   0  0
    0.7340    4.7400    0.0000 C   0  0
    0.4790    3.9550    0.0000 O   0  0
   -0.3280    3.7840    0.0000 P   0  0
   -0.1560    2.9770    0.0000 O   0  0
   -0.4990    4.5910    0.0000 O   0  0
   -1.1350    3.6120    0.0000 O   0  0
    0.4790    6.8600    0.0000 N   0  0
    0.9640    7.5270    0.0000 C   0  0
    0.4790    8.1940    0.0000 N   0  0
   -0.3050    7.9400    0.0000 C   0  0
   -1.0200    8.3520    0.0000 C   0  0
   -1.0200    9.1770    0.0000 N   0  0
   -1.7340    7.9400    0.0000 N   0  0
   -1.7340    7.1140    0.0000 C   0  0
   -1.0200    6.7020    0.0000 N   0  0
   -0.3050    7.1140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 49  1  0
 45 46  1  0
 46 47  1  0
 46 55  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  2  0
 55 56  1  0
 55 64  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 58 64  2  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02271

> <Synonyms>
S-(2-Oxo)Pentadecylcoa

> <Origin>
Drug

> <PreferredName>
S-(2-Oxo)Pentadecylcoa

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
36776

> <Molecular_Formula>
C36H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.32923

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    1.2270    0.9290    0.0000 C   0  0
    1.2950    0.1070    0.0000 C   0  0
    0.6160   -0.3630    0.0000 C   0  0
   -0.1300   -0.0110    0.0000 C   0  0
   -0.8080   -0.4800    0.0000 C   0  0
   -1.5540   -0.1280    0.0000 C   0  0
   -1.9060   -0.8740    0.0000 C   0  0
   -1.2010    0.6180    0.0000 C   0  0
   -2.3000    0.2240    0.0000 O   0  0
    2.0410   -0.2460    0.0000 C   0  0
    2.7190    0.2240    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02273

> <Synonyms>
2,6-Dimethyl-7-Octen-2-Ol

> <Origin>
Drug

> <PreferredName>
2,6-Dimethyl-7-Octen-2-Ol

> <Canonical_Smiles>
CC(CCCC(C)(C)O)C=C

> <MMDid>
36777

> <Molecular_Formula>
C10H20O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.151415

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -0.7010   -2.1270    0.0000 N   0  0
   -1.2530   -1.5140    0.0000 C   0  0
   -0.9980   -0.7290    0.0000 C   0  0
   -0.2140   -0.4740    0.0000 N   0  0
   -0.2140    0.3510    0.0000 C   0  0
    0.4540    0.8360    0.0000 C   0  0
    1.2080    0.5000    0.0000 C   0  0
    1.2940   -0.3200    0.0000 C   0  0
    2.0470   -0.6560    0.0000 C   0  0
    2.7150   -0.1710    0.0000 C   0  0
    3.4680   -0.5070    0.0000 O   0  0
    2.6290    0.6490    0.0000 C   0  0
    1.8750    0.9850    0.0000 C   0  0
   -0.9980    0.6060    0.0000 C   0  0
   -1.2530    1.3900    0.0000 O   0  0
   -1.4830   -0.0620    0.0000 N   0  0
   -2.3080   -0.0620    0.0000 C   0  0
   -2.7210    0.6530    0.0000 C   0  0
   -3.5460    0.6530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02275

> <Synonyms>
[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde

> <Origin>
Drug

> <PreferredName>
[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde

> <Canonical_Smiles>
NCC1=NC(CC2C=CC(=O)C=C2)C(=O)N1CC=O

> <MMDid>
36778

> <Molecular_Formula>
C13H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.111342

$$$$

  SciTegic01210910592D

 30 30  0  0  1  0            999 V2000
    3.8100   -1.9800    0.0000 C   0  0
    3.0960   -1.5680    0.0000 C   0  0
    2.3820   -1.9800    0.0000 C   0  0
    1.6670   -1.5680    0.0000 C   0  0
    0.9530   -1.9800    0.0000 C   0  0
    0.9530   -2.8050    0.0000 O   0  0
    1.6670   -3.2180    0.0000 P   0  0
    2.0800   -2.5030    0.0000 O   0  0
    1.2550   -3.9320    0.0000 O   0  0
    2.3820   -3.6300    0.0000 O   0  0
    0.2380   -1.5680    0.0000 C   0  0
   -0.4760   -1.9800    0.0000 O   0  0
    0.2380   -0.7420    0.0000 N   0  0
   -0.4760   -0.3300    0.0000 C   0  0
   -1.1910   -0.7420    0.0000 C   0  0
   -1.9050   -0.3300    0.0000 C   0  0
   -1.9050    0.4950    0.0000 C   0  0
   -2.6200   -0.7420    0.0000 C   0  0
   -0.4760    0.4950    0.0000 C   0  0
    0.2380    0.9080    0.0000 O   0  0
   -1.1910    0.9080    0.0000 N   0  0
   -1.1910    1.7320    0.0000 C   0  0
   -0.4760    2.1450    0.0000 C   0  0
   -0.4760    2.9700    0.0000 C   0  0
   -1.1910    3.3820    0.0000 C   0  0
   -1.9050    2.9700    0.0000 C   0  0
   -1.9050    2.1450    0.0000 C   0  0
   -1.1910    4.2080    0.0000 N   0  3
   -1.9050    4.6200    0.0000 O   0  5
   -0.4760    4.6200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 28  1  0
 26 27  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2  28   1  29  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02276

> <Synonyms>
(S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide

> <Origin>
Drug

> <PreferredName>
(S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide

> <Canonical_Smiles>
CCCCC(OP(=O)(O)O)C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]

> <MMDid>
36779

> <Molecular_Formula>
C18H28N3O8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.161404

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.8890   -2.4960    0.0000 C   0  0
    1.1440   -1.7110    0.0000 N   0  0
    1.9280   -1.4560    0.0000 N   0  0
    1.9280   -0.6310    0.0000 C   0  0
    1.1440   -0.3760    0.0000 C   0  0
    0.6590   -1.0440    0.0000 C   0  0
   -0.1660   -1.0440    0.0000 N   0  0
   -0.5790   -0.3290    0.0000 C   0  0
   -0.1660    0.3860    0.0000 O   0  0
   -1.4040   -0.3290    0.0000 N   0  0
   -1.8160    0.3860    0.0000 C   0  0
   -1.4040    1.1000    0.0000 C   0  0
   -1.8160    1.8140    0.0000 C   0  0
   -2.6410    1.8140    0.0000 C   0  0
   -3.0540    2.5290    0.0000 Cl  0  0
   -3.0540    1.1000    0.0000 C   0  0
   -2.6410    0.3860    0.0000 C   0  0
    2.5960   -0.1460    0.0000 C   0  0
    2.1110    0.5210    0.0000 C   0  0
    3.0810   -0.8140    0.0000 C   0  0
    3.2630    0.3390    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  4 18  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02277

> <Synonyms>
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea

> <Origin>
Drug

> <PreferredName>
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea

> <Canonical_Smiles>
Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C

> <MMDid>
36780

> <Molecular_Formula>
C15H19ClN4O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.12473871

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    1.7560    1.0200    0.0000 C   0  0
    1.1950    0.4150    0.0000 C   0  0
    2.0000    0.5980    0.0000 C   0  0
    0.4810    0.8280    0.0000 N   0  0
   -0.2340    0.4150    0.0000 C   0  0
   -0.2340   -0.4100    0.0000 C   0  0
    0.4810   -0.8220    0.0000 N   0  0
    1.1950   -0.4100    0.0000 C   0  0
    1.9100   -0.8220    0.0000 O   0  0
   -0.9480   -0.8220    0.0000 C   0  0
   -0.9480   -1.6480    0.0000 O   0  0
   -1.6630   -0.4100    0.0000 N   0  0
   -1.6630    0.4150    0.0000 C   0  0
   -0.9480    0.8280    0.0000 N   0  0
   -2.3770    0.8280    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  4  5  1  0
  5  6  2  0
  5 14  1  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02278

> <Synonyms>
7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin

> <Origin>
Drug

> <PreferredName>
7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin

> <Canonical_Smiles>
CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N

> <MMDid>
36781

> <Molecular_Formula>
C8H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.091275

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -0.9090   -1.1250    0.0000 O   0  0
   -0.1950   -0.7120    0.0000 C   0  0
    0.5200   -1.1250    0.0000 C   0  0
    1.2340   -0.7120    0.0000 O   0  0
    0.5200   -1.9500    0.0000 O   0  0
   -0.1950    0.1120    0.0000 C   0  0
    0.5200    0.5250    0.0000 C   0  0
    0.5200    1.3500    0.0000 C   0  0
   -0.1950    1.7620    0.0000 C   0  0
   -0.9090    1.3500    0.0000 C   0  0
   -0.9090    0.5250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02280
DB03357

> <Synonyms>
(R)-Mandelic Acid
(S)-Mandelic Acid

> <Origin>
Drug
Drug

> <PreferredName>
(R)-Mandelic Acid

> <Canonical_Smiles>
OC(C(=O)O)c1ccccc1

> <MMDid>
36782

> <Molecular_Formula>
C8H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.047345

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
   -1.2600   -2.7200    0.0000 N   0  0
   -1.2600   -1.8950    0.0000 C   0  0
   -1.9750   -1.4830    0.0000 N   0  0
   -1.9750   -0.6580    0.0000 C   0  0
   -1.2600   -0.2450    0.0000 N   0  0
   -0.5460   -0.6580    0.0000 C   0  0
   -0.5460   -1.4830    0.0000 C   0  0
    0.2390   -1.7380    0.0000 N   0  0
    0.7240   -1.0700    0.0000 N   0  0
    0.2390   -0.4030    0.0000 C   0  0
    0.4940    0.3820    0.0000 C   0  0
    1.2780    0.6370    0.0000 O   0  0
    1.2780    1.4620    0.0000 C   0  0
    1.9460    1.9470    0.0000 C   0  0
    2.7000    1.6110    0.0000 O   0  0
    0.4940    1.7170    0.0000 C   0  0
    0.2390    2.5010    0.0000 O   0  0
    0.0090    1.0490    0.0000 C   0  0
   -0.8160    1.0490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02281

> <Synonyms>
Formycin

> <Origin>
Drug

> <PreferredName>
Formycin

> <Canonical_Smiles>
Nc1nc[nH]c2c(nnc12)C3OC(CO)C(O)C3O

> <MMDid>
36783

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.2370   -1.0310    0.0000 O   0  0
    0.8240   -1.7450    0.0000 S   0  0
    0.4120   -2.4600    0.0000 O   0  0
    1.5390   -2.1580    0.0000 O   0  0
    0.1100   -1.3330    0.0000 C   0  0
    0.1100   -0.5080    0.0000 C   0  0
   -0.6050   -0.0950    0.0000 N   0  0
   -0.6050    0.7300    0.0000 C   0  0
    0.1100    1.1420    0.0000 C   0  0
    0.1100    1.9670    0.0000 C   0  0
   -0.6050    2.3800    0.0000 C   0  0
   -1.3190    1.9670    0.0000 C   0  0
   -1.3190    1.1420    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02283

> <Synonyms>
2-Phenylamino-Ethanesulfonic Acid

> <Origin>
Drug

> <PreferredName>
2-Phenylamino-Ethanesulfonic Acid

> <Canonical_Smiles>
OS(=O)(=O)CCNc1ccccc1

> <MMDid>
36784

> <Molecular_Formula>
C8H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.045965

$$$$

  SciTegic01210910592D

 42 46  0  0  0  0            999 V2000
    0.7340    0.4300    0.0000 C   0  0
    0.4580    1.3660    0.0000 C   0  0
    1.0040    2.0070    0.0000 C   0  0
    0.2050    2.5300    0.0000 N   0  0
   -0.7260    0.6270    0.0000 C   0  0
   -1.5500    0.6270    0.0000 C   0  0
   -1.9630    1.3420    0.0000 C   0  0
   -1.5500    2.0560    0.0000 N   0  0
    0.4090   -1.4470    0.0000 C   0  0
   -0.4160   -1.4470    0.0000 C   0  0
   -0.8290   -0.7330    0.0000 C   0  0
   -0.4160   -0.0180    0.0000 N   0  0
    0.3180   -1.2170    0.0000 C   0  0
    1.0820   -0.5700    0.0000 C   0  0
    1.7310    0.1780    0.0000 C   0  0
    2.3330   -0.4090    0.0000 N   0  0
    2.3120    0.4720    0.0000 C   0  0
    1.6960    1.3120    0.0000 C   0  0
    3.1530    0.6630    0.0000 C   0  0
    2.3820    1.0170    0.0000 C   0  0
    2.6980    1.8470    0.0000 C   0  0
    2.6850    2.6930    0.0000 C   0  0
    3.9740    0.8800    0.0000 C   0  0
    0.3670   -2.1600    0.0000 C   0  0
   -1.6540   -0.7330    0.0000 C   0  0
    1.5530   -1.8640    0.0000 C   0  0
    2.3220   -2.2090    0.0000 C   0  0
    0.4480   -3.0130    0.0000 C   0  0
   -2.7750    0.1300    0.0000 C   0  0
   -2.7880    1.3420    0.0000 C   0  0
   -2.0350   -1.0860    0.0000 C   0  0
   -2.7350   -1.6400    0.0000 C   0  0
   -2.5710   -2.4960    0.0000 C   0  0
   -2.1050   -3.1990    0.0000 O   0  0
   -3.3100   -2.9010    0.0000 O   0  0
   -3.5930   -0.1090    0.0000 C   0  0
   -0.2380    1.8500    0.0000 C   0  0
   -1.0180    1.4940    0.0000 C   0  0
   -0.3260    1.1110    0.0000 C   0  0
    0.1340    0.4740    0.0000 C   0  0
    0.9260    0.9520    0.0000 O   0  0
   -0.3260   -0.1490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 37  1  0
  3  4  1  0
  3 18  1  0
  4  5  1  0
  5  6  1  0
  5 37  2  0
  6  7  2  0
  7  8  1  0
  7 30  1  0
  8  9  2  0
  9 10  1  0
  9 29  1  0
 10 11  2  0
 11 12  1  0
 11 25  1  0
 12 13  1  0
 13 14  2  0
 13 24  1  0
 14 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 21 22  2  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  2  0
 29 30  2  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02285

> <Synonyms>
Protoporphyrin Ix

> <Origin>
Drug

> <PreferredName>
Protoporphyrin Ix

> <Canonical_Smiles>
CC1=C(C=C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(=C3C)C=C

> <MMDid>
36785

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    1.7940   -0.1510    0.0000 N   0  0
    1.2410   -0.7640    0.0000 C   0  0
    0.4340   -0.5930    0.0000 C   0  0
    0.1800    0.1920    0.0000 C   0  0
    0.6640    0.8590    0.0000 C   0  0
    0.1800    1.5260    0.0000 N   0  0
   -0.6050    1.2720    0.0000 C   0  0
   -1.3200    1.6840    0.0000 C   0  0
   -2.0340    1.2720    0.0000 C   0  0
   -2.0340    0.4470    0.0000 C   0  0
   -1.3200    0.0340    0.0000 C   0  0
   -1.3200   -0.7910    0.0000 N   0  0
   -0.6050    0.4470    0.0000 C   0  0
    1.4960   -1.5490    0.0000 C   0  0
    0.9440   -2.1620    0.0000 O   0  0
    2.3030   -1.7210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02286

> <Synonyms>
2-Amino-3-(4-Amino-1h-Indol-3-Yl)Propanoic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-(4-Amino-1h-Indol-3-Yl)Propanoic Acid

> <Canonical_Smiles>
NC(Cc1c[nH]c2cccc(N)c12)C(=O)O

> <MMDid>
36786

> <Molecular_Formula>
C11H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.100777

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    2.8630   -1.3600    0.0000 C   0  0
    2.4510   -0.6450    0.0000 C   0  0
    2.8630    0.0700    0.0000 C   0  0
    2.4510    0.7840    0.0000 C   0  0
    2.8630    1.4980    0.0000 Br  0  0
    1.6260    0.7840    0.0000 C   0  0
    1.2130    1.4980    0.0000 O   0  5
    1.2130    0.0700    0.0000 C   0  0
    1.6260   -0.6450    0.0000 C   0  0
    0.3880    0.0700    0.0000 C   0  0
   -0.0970    0.7370    0.0000 N   0  0
   -0.8810    0.4820    0.0000 C   0  0
   -1.5960    0.8940    0.0000 C   0  0
   -2.3100    0.4820    0.0000 C   0  0
   -2.3100   -0.3430    0.0000 C   0  0
   -1.5960   -0.7560    0.0000 C   0  0
   -0.8810   -0.3430    0.0000 C   0  0
   -0.0970   -0.5980    0.0000 N   0  0
   -3.0250   -0.7560    0.0000 C   0  0
   -3.0250   -1.5800    0.0000 N   0  0
   -3.7390   -0.3430    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   7  -1  21   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02288

> <Synonyms>
CRA_9334

> <Origin>
Drug

> <PreferredName>
CRA_9334

> <Canonical_Smiles>
Cc1cc(Br)c([O-])c(c1)c2nc3ccc(cc3[nH]2)C(=[NH2+])N

> <MMDid>
36787

> <Molecular_Formula>
C15H13BrN4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.0272736

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
   -0.8660   -4.7220    0.0000 O   0  0
   -0.3130   -4.1090    0.0000 C   0  0
   -0.5680   -3.3240    0.0000 C   0  0
   -1.3750   -3.1530    0.0000 O   0  0
   -0.0160   -2.7110    0.0000 C   0  0
    0.7910   -2.8830    0.0000 O   0  0
   -0.2710   -1.9270    0.0000 C   0  0
   -1.0780   -1.7550    0.0000 O   0  0
    0.2810   -1.3140    0.0000 C   0  0
    0.0260   -0.5290    0.0000 N   0  0
    0.5110    0.1380    0.0000 C   0  0
    1.3360    0.1380    0.0000 O   0  0
    0.0260    0.8060    0.0000 N   0  0
    0.2810    1.5900    0.0000 C   0  0
    1.0880    1.7620    0.0000 C   0  0
    1.3430    2.5470    0.0000 C   0  0
    2.1500    2.7180    0.0000 O   0  0
    2.4050    3.5030    0.0000 P   0  0
    1.6200    3.7580    0.0000 O   0  0
    3.1890    3.2480    0.0000 O   0  0
    2.6600    4.2870    0.0000 O   0  0
   -0.7590    0.5510    0.0000 C   0  0
   -0.7590   -0.2740    0.0000 C   0  0
   -1.4730   -0.6870    0.0000 N   0  0
   -2.1880   -0.2740    0.0000 C   0  0
   -2.9020   -0.6870    0.0000 O   0  0
   -2.1880    0.5510    0.0000 N   0  0
   -1.4730    0.9630    0.0000 C   0  0
   -1.4730    1.7880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 23  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  2  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB02290
DB03022
DB03812
DB03973

> <Synonyms>
3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate
3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate
3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate
3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

> <Origin>
Drug
Drug
Drug
Drug

> <PreferredName>
3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

> <Canonical_Smiles>
OCC(O)C(O)C(O)CN1C(=O)N(CCCOP(=O)(O)O)C2=C1NC(=O)NC2=O

> <MMDid>
36788

> <Molecular_Formula>
C13H21N4O11P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.094448

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    2.2650    0.0450    0.0000 N   0  0
    2.6770   -0.6700    0.0000 S   0  0
    3.0900   -1.3840    0.0000 O   0  0
    3.3920   -0.2570    0.0000 O   0  0
    1.9630   -1.0820    0.0000 O   0  0
    1.2480   -0.6700    0.0000 C   0  0
    1.2480    0.1550    0.0000 C   0  0
    0.5340    0.5680    0.0000 C   0  0
   -0.1800    0.1550    0.0000 C   0  0
   -0.8950    0.5680    0.0000 C   0  0
   -1.6090    0.1550    0.0000 C   0  0
   -2.3770    0.4570    0.0000 C   0  0
   -2.6200    1.2450    0.0000 C   0  0
   -2.1560    1.9270    0.0000 C   0  0
   -1.3330    1.9880    0.0000 C   0  0
   -0.7720    1.3840    0.0000 C   0  0
   -1.6090   -0.6700    0.0000 C   0  0
   -2.3240   -1.0820    0.0000 O   0  0
   -0.8950   -1.0820    0.0000 O   0  0
   -0.1800   -0.6700    0.0000 C   0  0
    0.5340   -1.0820    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 21  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 20  2  0
 10 11  2  0
 10 16  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02292

> <Synonyms>
6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate

> <Origin>
Drug

> <PreferredName>
6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate

> <Canonical_Smiles>
NS(=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c1

> <MMDid>
36789

> <Molecular_Formula>
C14H15NO5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.067095

$$$$

  SciTegic01210910592D

 59 58  0  0  1  0            999 V2000
   12.2440    2.2440    0.0000 C   0  0
   12.2580    1.4190    0.0000 C   0  0
   12.9790    1.0180    0.0000 C   0  0
   11.5500    0.9950    0.0000 C   0  0
   10.8290    1.3950    0.0000 C   0  0
   10.1210    0.9710    0.0000 C   0  0
    9.4000    1.3720    0.0000 C   0  0
    9.3860    2.1970    0.0000 C   0  0
    8.6920    0.9480    0.0000 C   0  0
    7.9710    1.3480    0.0000 C   0  0
    7.2640    0.9240    0.0000 C   0  0
    6.5420    1.3250    0.0000 C   0  0
    6.5290    2.1500    0.0000 C   0  0
    5.8350    0.9000    0.0000 C   0  0
    5.1140    1.3010    0.0000 C   0  0
    4.4060    0.8770    0.0000 C   0  0
    3.6850    1.2780    0.0000 C   0  0
    3.6710    2.1020    0.0000 C   0  0
    2.9770    0.8530    0.0000 C   0  0
    2.2560    1.2540    0.0000 C   0  0
    1.5490    0.8300    0.0000 O   0  0
    0.8280    1.2300    0.0000 C   0  0
    0.1200    0.8060    0.0000 C   0  0
    0.1340   -0.0190    0.0000 C   0  0
   -0.5740   -0.4430    0.0000 O   0  0
   -0.5600   -1.2680    0.0000 P   0  0
    0.2640   -1.2540    0.0000 O   0  0
   -1.3850   -1.2820    0.0000 O   0  5
   -0.5470   -2.0930    0.0000 O   0  0
   -1.2540   -2.5170    0.0000 C   0  0
   -1.2410   -3.3420    0.0000 C   0  0
   -0.5200   -3.7430    0.0000 O   0  0
   -1.9480   -3.7660    0.0000 C   0  0
   -1.9350   -4.5910    0.0000 O   0  0
   -2.6420   -5.0150    0.0000 P   0  0
   -2.2180   -5.7230    0.0000 O   0  0
   -3.0660   -4.3080    0.0000 O   0  0
   -3.3500   -5.4400    0.0000 O   0  5
   -0.6010    1.2070    0.0000 O   0  0
   -1.3090    0.7820    0.0000 C   0  0
   -2.0300    1.1830    0.0000 C   0  0
   -2.7380    0.7590    0.0000 C   0  0
   -2.7240   -0.0660    0.0000 C   0  0
   -3.4590    1.1600    0.0000 C   0  0
   -4.1660    0.7350    0.0000 C   0  0
   -4.8880    1.1360    0.0000 C   0  0
   -5.5950    0.7120    0.0000 C   0  0
   -5.5820   -0.1130    0.0000 C   0  0
   -6.3160    1.1120    0.0000 C   0  0
   -7.0240    0.6880    0.0000 C   0  0
   -7.7450    1.0890    0.0000 C   0  0
   -8.4530    0.6650    0.0000 C   0  0
   -8.4390   -0.1600    0.0000 C   0  0
   -9.1740    1.0650    0.0000 C   0  0
   -9.8810    0.6410    0.0000 C   0  0
  -10.6020    1.0420    0.0000 C   0  0
  -11.3100    0.6180    0.0000 C   0  0
  -11.2960   -0.2070    0.0000 C   0  0
  -12.0310    1.0180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 39  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
M  CHG  2  28  -1  38  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02293

> <Synonyms>
2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate

> <Origin>
Drug

> <PreferredName>
2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)([O-])OCC(O)COP(=O)(O)[O-])OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
36790

> <Molecular_Formula>
C46H94O11P2

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
884.626041

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
   -0.5120   -1.9150    0.0000 O   0  0
    0.2030   -1.5030    0.0000 C   0  0
    0.2030   -0.6780    0.0000 C   0  0
    0.9170   -0.2650    0.0000 C   0  0
    1.6320   -0.6780    0.0000 O   0  0
    0.9170    0.5600    0.0000 C   0  0
    1.6320    0.9720    0.0000 O   0  0
    0.2030    0.9720    0.0000 C   0  0
    0.2030    1.7970    0.0000 O   0  0
   -0.5120    0.5600    0.0000 C   0  0
   -1.2960    0.8150    0.0000 N   0  0
   -1.7810    0.1470    0.0000 N   0  0
   -1.2960   -0.5200    0.0000 N   0  0
   -0.5120   -0.2650    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02294
DB02471

> <Synonyms>
(5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine
Nojirimycine Tetrazole

> <Origin>
Drug
Drug

> <PreferredName>
(5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)c2nnnn12

> <MMDid>
36791

> <Molecular_Formula>
C6H10N4O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.070206

$$$$

  SciTegic01210910592D

 38 40  0  0  0  0            999 V2000
   -3.1560   -2.2030    0.0000 C   0  0
   -2.3490   -2.0310    0.0000 C   0  0
   -1.7970   -2.6440    0.0000 C   0  0
   -2.0940   -1.2460    0.0000 C   0  0
   -1.3100   -0.9920    0.0000 S   0  0
   -1.3100   -0.1660    0.0000 C   0  0
   -0.6420    0.3180    0.0000 N   0  0
    0.1120   -0.0170    0.0000 C   0  0
    0.1980   -0.8380    0.0000 O   0  0
    0.7790    0.4680    0.0000 C   0  0
    1.5640    0.2130    0.0000 C   0  0
    2.0480    0.8800    0.0000 C   0  0
    2.8740    0.8800    0.0000 N   0  0
    3.2860    0.1660    0.0000 C   0  0
    2.8740   -0.5490    0.0000 O   0  0
    4.1110    0.1660    0.0000 C   0  0
    4.5960   -0.5020    0.0000 C   0  0
    5.3800   -0.2470    0.0000 C   0  0
    6.0480   -0.7320    0.0000 N   0  0
    5.9620   -1.5520    0.0000 C   0  0
    6.6290   -2.0370    0.0000 O   0  0
    5.3800    0.5780    0.0000 C   0  0
    4.5960    0.8330    0.0000 N   0  0
    4.3410    1.6180    0.0000 C   0  0
    1.5640    1.5480    0.0000 C   0  0
    0.7790    1.2930    0.0000 N   0  0
    0.1120    1.7780    0.0000 C   0  0
   -2.0940    0.0880    0.0000 N   0  0
   -2.5790   -0.5790    0.0000 C   0  0
   -3.4040   -0.5790    0.0000 C   0  0
   -3.8170   -1.2940    0.0000 O   0  0
   -3.8170    0.1360    0.0000 N   0  0
   -4.6420    0.1360    0.0000 C   0  0
   -5.0540    0.8500    0.0000 C   0  0
   -5.8790    0.8500    0.0000 C   0  0
   -6.2920    1.5640    0.0000 N   0  0
   -5.8790    2.2790    0.0000 C   0  0
   -7.1170    1.5640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 29  2  0
  5  6  1  0
  6  7  1  0
  6 28  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 26  1  0
 11 12  1  0
 12 13  1  0
 12 25  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 23  1  0
 17 18  1  0
 18 19  1  0
 18 22  2  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02295

> <Synonyms>
N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

> <Origin>
Drug

> <PreferredName>
N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

> <Canonical_Smiles>
CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C

> <MMDid>
36792

> <Molecular_Formula>
C25H34N8O4S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.242373

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.1790   -1.5470    0.0000 N   0  0
    0.1790   -0.7220    0.0000 C   0  0
    0.8930   -0.3090    0.0000 C   0  0
    0.8930    0.5160    0.0000 N   0  0
    0.1790    0.9280    0.0000 C   0  0
   -0.5360    0.5160    0.0000 C   0  0
   -1.2500    0.9280    0.0000 Cl  0  0
   -0.5360   -0.3090    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02297

> <Synonyms>
2-Amino-6-Chloropyrazine

> <Origin>
Drug

> <PreferredName>
2-Amino-6-Chloropyrazine

> <Canonical_Smiles>
Nc1cncc(Cl)n1

> <MMDid>
36793

> <Molecular_Formula>
C4H4ClN3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.00937471

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -0.7190   -1.2830    0.0000 C   0  0
   -0.2080   -0.6350    0.0000 C   0  0
    0.6160   -0.6670    0.0000 C   0  0
    0.9010    0.1070    0.0000 C   0  0
    1.6950    0.3310    0.0000 N   0  0
    2.2870   -0.2440    0.0000 O   0  0
    0.2530    0.6170    0.0000 N   0  0
   -0.4320    0.1590    0.0000 C   0  0
   -1.2070    0.4440    0.0000 C   0  0
   -1.8410   -0.0840    0.0000 O   0  0
   -1.3470    1.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02298

> <Synonyms>
5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

> <Canonical_Smiles>
CC1CC(NO)NC1C(=O)O

> <MMDid>
36794

> <Molecular_Formula>
C6H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.084793

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   -1.3100   -1.1000    0.0000 N   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
    0.8340    0.1380    0.0000 C   0  0
    1.5480   -0.2750    0.0000 N   0  0
    2.2620    0.1380    0.0000 C   0  0
    2.2620    0.9620    0.0000 N   0  0
    2.9770   -0.2750    0.0000 N   0  3
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 N   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02299

> <Synonyms>
Arginineamide

> <Origin>
Drug

> <PreferredName>
Arginineamide

> <Canonical_Smiles>
NC(CCCNC(=[NH2+])N)C(=O)N

> <MMDid>
36795

> <Molecular_Formula>
C6H16N5O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
174.136034

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    5.3500   -2.0530    0.0000 N   0  0
    4.6360   -1.6410    0.0000 C   0  0
    3.9210   -2.0530    0.0000 N   0  0
    3.2070   -1.6410    0.0000 C   0  0
    2.4920   -2.0530    0.0000 O   0  0
    3.2070   -0.8160    0.0000 C   0  0
    3.9210   -0.4030    0.0000 C   0  0
    4.6360   -0.8160    0.0000 N   0  0
    3.9210    0.4220    0.0000 N   0  0
    3.2070    0.8340    0.0000 C   0  0
    2.4920    0.4220    0.0000 C   0  0
    1.7080    0.6770    0.0000 C   0  0
    1.2230    0.0090    0.0000 N   0  0
    1.7080   -0.6580    0.0000 C   0  0
    2.4920   -0.4030    0.0000 N   0  0
    0.3980    0.0090    0.0000 C   0  0
   -0.0150    0.7240    0.0000 C   0  0
   -0.8400    0.7240    0.0000 C   0  0
   -1.2520    0.0090    0.0000 C   0  0
   -0.8400   -0.7050    0.0000 C   0  0
   -0.0150   -0.7050    0.0000 C   0  0
   -2.0770    0.0090    0.0000 C   0  0
   -2.4900   -0.7050    0.0000 O   0  0
   -2.4900    0.7240    0.0000 N   0  0
   -3.3150    0.7240    0.0000 C   0  0
   -3.7270    1.4380    0.0000 C   0  0
   -4.5520    1.4380    0.0000 C   0  0
   -4.9650    2.1530    0.0000 C   0  0
   -4.5520    2.8670    0.0000 O   0  0
   -5.7900    2.1530    0.0000 O   0  0
   -3.7270    0.0090    0.0000 C   0  0
   -3.3150   -0.7050    0.0000 O   0  0
   -4.5520    0.0090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02301

> <Synonyms>
5,10-Methylene-6-Hydrofolic Acid

> <Origin>
Drug

> <PreferredName>
5,10-Methylene-6-Hydrofolic Acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(N1)N=CC3CN(CN23)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
36796

> <Molecular_Formula>
C20H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.155333

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
   -2.5770    1.1040    0.0000 C   0  0
   -1.8370    0.7380    0.0000 N   0  0
   -1.7840   -0.0850    0.0000 C   0  0
   -1.0450   -0.4510    0.0000 N   0  0
   -0.3580    0.0060    0.0000 C   0  0
    0.3810   -0.3590    0.0000 C   0  0
    1.0680    0.0980    0.0000 C   0  0
    1.8070   -0.2680    0.0000 C   0  0
    1.8600   -1.0910    0.0000 N   0  0
    2.4940    0.1900    0.0000 C   0  0
    2.4410    1.0130    0.0000 O   0  0
    3.2330   -0.1760    0.0000 O   0  0
   -2.4710   -0.5420    0.0000 N   0  0
   -3.2100   -0.1760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 13  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02302

> <Synonyms>
N3, N4-Dimethylarginine

> <Origin>
Drug

> <PreferredName>
N3, N4-Dimethylarginine

> <Canonical_Smiles>
CN\C(=N/C)\NCCCC(N)C(=O)O

> <MMDid>
36797

> <Molecular_Formula>
C8H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.142976

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
    0.1590   -1.5580    0.0000 I   0  0
    0.1590   -0.7330    0.0000 C   0  0
    0.8730   -0.3210    0.0000 C   0  0
    0.8730    0.5040    0.0000 N   0  0
    0.1590    0.9170    0.0000 C   0  0
    0.1590    1.7420    0.0000 O   0  0
   -0.5560    0.5040    0.0000 N   0  0
   -0.5560   -0.3210    0.0000 C   0  0
   -1.2700   -0.7330    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02303

> <Synonyms>
(5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione

> <Origin>
Drug

> <PreferredName>
(5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione

> <Canonical_Smiles>
IC1CNC(=O)NC1=O

> <MMDid>
36798

> <Molecular_Formula>
C4H5IN2O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.939571

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    4.5810    3.7840    0.0000 C   0  0
    3.8120    3.4860    0.0000 C   0  0
    3.6850    2.6700    0.0000 C   0  0
    2.9160    2.3720    0.0000 C   0  0
    2.7890    1.5570    0.0000 C   0  0
    2.0200    1.2590    0.0000 C   0  0
    1.3770    1.7760    0.0000 O   0  0
    1.8940    0.4440    0.0000 C   0  0
    1.1240    0.1460    0.0000 C   0  0
    0.9980   -0.6690    0.0000 C   0  0
    0.2640   -1.0460    0.0000 C   0  0
   -0.4720   -0.6740    0.0000 C   0  0
   -1.1630   -1.1250    0.0000 C   0  0
   -1.8990   -0.7530    0.0000 C   0  0
   -2.5900   -1.2040    0.0000 C   0  0
   -3.3260   -0.8320    0.0000 C   0  0
   -4.0160   -1.2840    0.0000 C   0  0
   -4.7530   -0.9110    0.0000 C   0  0
   -4.7980   -0.0880    0.0000 O   0  0
   -5.4430   -1.3630    0.0000 O   0  0
    0.3950   -1.8610    0.0000 C   0  0
   -0.1860   -2.4460    0.0000 O   0  0
    1.2100   -1.9870    0.0000 C   0  0
    1.5830   -1.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 24  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02304

> <Synonyms>
Prostaglandin B2

> <Origin>
Drug

> <PreferredName>
Prostaglandin B2

> <Canonical_Smiles>
CCCCCC(O)\C=C\C1=C(C\C=C\CCCC(=O)O)C(=O)CC1

> <MMDid>
36799

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.1650   -1.8720    0.0000 O   0  0
   -0.1650   -1.0470    0.0000 C   0  0
    0.5500   -0.6350    0.0000 O   0  0
    0.5500    0.1900    0.0000 C   0  0
   -0.1650    0.6030    0.0000 C   0  0
   -0.1650    1.4280    0.0000 O   0  0
   -0.8790    0.1900    0.0000 C   0  0
   -1.5940    0.6030    0.0000 O   0  0
   -0.8790   -0.6350    0.0000 C   0  0
   -1.5940   -1.0470    0.0000 O   0  0
    1.2640    0.6030    0.0000 C   0  0
    1.2640    1.4280    0.0000 O   0  0
    1.9780    0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02305
DB03569

> <Synonyms>
4,5-Dehydro-D-Glucuronic Acid
4,5-Dehydro-L-Iduronic Acid

> <Origin>
Drug
Drug

> <PreferredName>
4,5-Dehydro-D-Glucuronic Acid

> <Canonical_Smiles>
OC1OC(=C(O)C(O)C1O)C(=O)O

> <MMDid>
36800

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.027005

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
    2.1880    0.4900    0.0000 N   0  0
    2.1880    1.3150    0.0000 C   0  0
    2.9020    1.7270    0.0000 O   0  0
    1.4740    1.7270    0.0000 C   0  0
    1.4740    2.5520    0.0000 C   0  0
    2.1880    2.9650    0.0000 C   0  0
    2.9020    2.5520    0.0000 O   0  0
    2.1880    3.7900    0.0000 O   0  0
    0.7590    1.3150    0.0000 N   0  0
    0.7590    0.4900    0.0000 C   0  0
    1.4740    0.0770    0.0000 O   0  0
    0.0450    0.0770    0.0000 C   0  0
   -0.6700    0.4900    0.0000 C   0  0
   -0.6700    1.3150    0.0000 C   0  0
    0.0450    1.7270    0.0000 C   0  0
    0.0450    2.5520    0.0000 C   0  0
   -0.6700    2.9650    0.0000 C   0  0
   -1.3840    2.5520    0.0000 C   0  0
   -1.3840    1.7270    0.0000 C   0  0
    0.0450   -0.7480    0.0000 N   0  0
   -0.6700   -1.1600    0.0000 C   0  0
   -0.6700   -1.9850    0.0000 C   0  0
   -1.3840   -2.3980    0.0000 C   0  0
   -1.3840   -3.2230    0.0000 C   0  0
   -2.0990   -3.6350    0.0000 C   0  0
   -2.0990   -4.4600    0.0000 C   0  0
   -1.3840   -4.8730    0.0000 C   0  0
   -0.6700   -4.4600    0.0000 C   0  0
   -0.6700   -3.6350    0.0000 C   0  0
   -1.3840   -0.7480    0.0000 C   0  0
   -1.3840    0.0770    0.0000 O   0  0
   -2.0990   -1.1600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02307

> <Synonyms>
N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine

> <Origin>
Drug

> <PreferredName>
N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine

> <Canonical_Smiles>
NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(CCc2ccccc2)C(=O)O

> <MMDid>
36801

> <Molecular_Formula>
C23H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.189987

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -3.1940   -0.1820    0.0000 N   0  3
   -2.5110    0.2810    0.0000 C   0  0
   -1.7690   -0.0800    0.0000 C   0  0
   -1.0860    0.3830    0.0000 C   0  0
   -0.3440    0.0220    0.0000 C   0  0
    0.3390    0.4850    0.0000 O   0  0
    1.0820    0.1250    0.0000 B   0  0
    1.2260   -0.6880    0.0000 O   0  0
    2.0430   -0.8010    0.0000 C   0  0
    2.4040   -0.0590    0.0000 C   0  0
    1.8090    0.5130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02308

> <Synonyms>
4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium

> <Origin>
Drug

> <PreferredName>
4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium

> <Canonical_Smiles>
[NH3+]CCCCOB1OCCO1

> <MMDid>
36802

> <Molecular_Formula>
C6H15BNO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
159.11868

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    2.2270   -1.3410    0.0000 O   0  0
    1.5590   -0.8560    0.0000 C   0  0
    1.5590   -0.0310    0.0000 C   0  0
    2.2270    0.4540    0.0000 O   0  0
    0.7750    0.2240    0.0000 C   0  0
    0.2900   -0.4440    0.0000 O   0  0
    0.7750   -1.1110    0.0000 C   0  0
    0.5200   -1.8960    0.0000 C   0  0
   -0.2870   -2.0670    0.0000 O   0  0
   -0.5420   -2.8520    0.0000 P   0  0
    0.2420   -3.1070    0.0000 O   0  0
   -1.3270   -2.5970    0.0000 O   0  0
   -0.7970   -3.6360    0.0000 O   0  0
    0.5200    1.0080    0.0000 N   0  0
    1.0050    1.6760    0.0000 C   0  0
    0.5200    2.3430    0.0000 N   0  3
   -0.2650    2.0880    0.0000 C   0  0
   -0.9790    2.5010    0.0000 C   0  0
   -0.9790    3.3260    0.0000 O   0  0
   -1.6940    2.0880    0.0000 N   0  0
   -1.6940    1.2630    0.0000 C   0  0
   -2.4080    0.8510    0.0000 O   0  0
   -0.9790    0.8510    0.0000 N   0  0
   -0.2650    1.2630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 24  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 24  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
M  CHG  1  16   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02309

> <Synonyms>
5--Monophosphate-9-Beta-D-Ribofuranosyl Xanthine

> <Origin>
Drug

> <PreferredName>
5--Monophosphate-9-Beta-D-Ribofuranosyl Xanthine

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2c[nH+]c3C(=O)NC(=O)Nc23

> <MMDid>
36803

> <Molecular_Formula>
C10H14N4O9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
365.050392

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    2.6700   -1.1940    0.0000 C   0  0
    1.9550   -0.7820    0.0000 C   0  0
    1.9550    0.0430    0.0000 C   0  0
    1.2410    0.4560    0.0000 N   0  0
    0.5260    0.0430    0.0000 C   0  0
    0.5260   -0.7820    0.0000 C   0  0
    1.2410   -1.1940    0.0000 C   0  0
   -0.1880   -1.1940    0.0000 C   0  0
   -0.1880   -2.0190    0.0000 C   0  0
   -0.9020   -0.7820    0.0000 C   0  0
   -1.6170   -1.1940    0.0000 C   0  0
   -0.9020    0.0430    0.0000 C   0  0
   -1.6170    0.4560    0.0000 C   0  0
   -1.6170    1.2810    0.0000 C   0  0
   -2.3310    1.6930    0.0000 C   0  0
   -0.9020    1.6930    0.0000 C   0  0
   -0.1880    1.2810    0.0000 N   0  3
    0.5260    1.6930    0.0000 C   0  0
   -0.1880    0.4560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 19  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 19  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
M  CHG  1  17   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02310

> <Synonyms>
3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium

> <Origin>
Drug

> <PreferredName>
3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium

> <Canonical_Smiles>
Cc1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23

> <MMDid>
36804

> <Molecular_Formula>
C17H19N2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
251.155372

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 S   0  0
    0.1190    0.3440    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 S   0  0
   -0.5950   -0.8940    0.0000 C   0  0
   -1.3100    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02311

> <Synonyms>
Methyl Methylsulfinylmethyl Sulfide

> <Origin>
Drug

> <PreferredName>
Methyl Methylsulfinylmethyl Sulfide

> <Canonical_Smiles>
CSCS(=O)C

> <MMDid>
36805

> <Molecular_Formula>
C3H8OS2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.001657

$$$$

  SciTegic01210910592D

 43 45  0  0  1  0            999 V2000
    4.6140    4.4050    0.0000 C   0  0
    4.3670    3.6180    0.0000 C   0  0
    3.5560    3.4700    0.0000 O   0  0
    3.3600    2.6720    0.0000 C   0  0
    3.8670    2.0240    0.0000 O   0  0
    2.5950    2.3760    0.0000 C   0  0
    2.2390    1.6390    0.0000 C   0  0
    1.4160    1.5680    0.0000 C   0  0
    0.8570    2.1940    0.0000 C   0  0
    1.1190    2.9790    0.0000 C   0  0
    1.8770    3.2690    0.0000 C   0  0
    1.8680    4.0850    0.0000 C   0  0
    1.0630    4.3150    0.0000 N   0  0
    0.6100    3.6560    0.0000 C   0  0
   -0.2150    3.5970    0.0000 O   0  0
    1.2010    0.7760    0.0000 N   0  0
    0.3590    0.8080    0.0000 C   0  0
   -0.2680    1.3390    0.0000 O   0  0
   -0.1330    0.1050    0.0000 C   0  0
   -0.8410   -0.3360    0.0000 C   0  0
   -1.1750   -1.1200    0.0000 C   0  0
   -1.0000   -1.9440    0.0000 O   0  0
   -1.9800   -1.3580    0.0000 C   0  0
   -2.0620   -2.1880    0.0000 N   0  0
   -2.8610   -2.3080    0.0000 C   0  0
   -3.5770   -1.9200    0.0000 O   0  0
   -3.0820   -3.0960    0.0000 C   0  0
   -3.8650   -3.3430    0.0000 C   0  0
   -3.8630   -4.1750    0.0000 C   0  0
   -4.5360   -4.6470    0.0000 C   0  0
   -3.0830   -4.4290    0.0000 O   0  0
   -2.5930   -3.7570    0.0000 N   0  0
   -2.3310   -0.6140    0.0000 C   0  0
   -2.0530    0.1620    0.0000 C   0  0
   -3.1550   -0.5880    0.0000 C   0  0
    0.6570   -0.1010    0.0000 C   0  0
    0.6270   -0.9040    0.0000 C   0  0
    0.1000   -1.4810    0.0000 C   0  0
    0.3870   -2.2980    0.0000 C   0  0
    1.1930   -2.4210    0.0000 C   0  0
    1.5220   -3.1710    0.0000 F   0  0
    1.7520   -1.8350    0.0000 C   0  0
    1.4650   -1.0250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 36  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 33  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 37 38  1  0
 37 43  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02313

> <Synonyms>
4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3

> <MMDid>
36806

> <Molecular_Formula>
C31H41FN4O7

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.2959292

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    4.5890   -2.8980    0.0000 O   0  0
    4.0370   -3.5110    0.0000 C   0  0
    4.2920   -4.2950    0.0000 O   0  0
    3.2300   -3.3390    0.0000 C   0  0
    2.9750   -2.5540    0.0000 C   0  0
    2.1680   -2.3830    0.0000 C   0  0
    1.9130   -1.5980    0.0000 C   0  0
    1.1060   -1.4270    0.0000 C   0  0
    0.8510   -0.6420    0.0000 N   0  0
    1.3360    0.0250    0.0000 C   0  0
    0.8510    0.6930    0.0000 C   0  0
    0.0670    0.4380    0.0000 C   0  0
   -0.6480    0.8500    0.0000 C   0  0
   -1.3620    0.4380    0.0000 C   0  0
   -2.0770    0.8500    0.0000 O   0  0
   -2.0770    1.6750    0.0000 C   0  0
   -2.7910    2.0880    0.0000 C   0  0
   -2.7910    2.9130    0.0000 C   0  5
   -2.0770    3.3250    0.0000 Cl  0  3
   -3.5060    3.3250    0.0000 C   0  0
   -4.2200    2.9130    0.0000 C   0  0
   -4.2200    2.0880    0.0000 C   0  0
   -3.5060    1.6750    0.0000 C   0  5
   -3.5060    0.8500    0.0000 Cl  0  3
   -1.3620   -0.3870    0.0000 C   0  0
   -0.6480   -0.8000    0.0000 C   0  0
    0.0670   -0.3870    0.0000 C   0  0
    2.1610    0.0250    0.0000 C   0  0
    2.5740   -0.6890    0.0000 O   0  0
    2.5740    0.7400    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 27  1  0
 10 11  2  0
 10 28  1  0
 11 12  1  0
 12 13  1  0
 12 27  2  0
 13 14  2  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 28 30  2  0
M  CHG  4  18  -1  19   1  23  -1  24   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02316

> <Synonyms>
1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)CCCCCn1c(cc2cc(OCC3[C-]([ClH+])CC=C[C-]3[ClH+])ccc12)C(=O)O

> <MMDid>
36807

> <Molecular_Formula>
C22H25Cl2NO5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.11097942

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.7740   -1.9590    0.0000 O   0  0
    0.0600   -1.5470    0.0000 C   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 F   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 F   0  0
   -0.6550    0.5160    0.0000 C   0  0
   -1.3690    0.9280    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02318

> <Synonyms>
2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride

> <Origin>
Drug

> <PreferredName>
2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride

> <Canonical_Smiles>
OCC1OC(F)C(F)C(O)C1O

> <MMDid>
36808

> <Molecular_Formula>
C6H10F2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.0547164

$$$$

  SciTegic01210910592D

 50 54  0  0  1  0            999 V2000
    4.0210    2.8140    0.0000 N   0  0
    3.6580    2.0740    0.0000 C   0  0
    2.8360    2.0130    0.0000 O   0  0
    4.1180    1.3930    0.0000 C   0  0
    3.7560    0.6520    0.0000 C   0  0
    4.2170   -0.0310    0.0000 N   0  0
    5.0390    0.0290    0.0000 C   0  0
    5.5950   -0.5730    0.0000 O   0  0
    5.4040    0.7700    0.0000 C   0  0
    6.2310    0.8210    0.0000 O   0  0
    4.9420    1.4520    0.0000 C   0  0
    3.8600   -0.7760    0.0000 C   0  0
    3.0480   -0.9210    0.0000 O   0  0
    2.9370   -1.7370    0.0000 C   0  0
    2.2390   -2.1580    0.0000 C   0  0
    1.5720   -1.6890    0.0000 O   0  0
    0.8400   -2.1150    0.0000 P   0  0
    1.2080   -2.8700    0.0000 O   0  0
    0.6700   -1.2960    0.0000 O   0  0
    0.0540   -2.4260    0.0000 O   0  0
   -0.7130   -2.0670    0.0000 P   0  0
   -1.1320   -2.7890    0.0000 O   0  0
   -0.3660   -1.3080    0.0000 O   0  0
   -1.4070   -1.5880    0.0000 O   0  0
   -1.3320   -0.7720    0.0000 C   0  0
   -1.9800   -0.3450    0.0000 C   0  0
   -2.0250    0.4710    0.0000 O   0  0
   -2.8180    0.6840    0.0000 C   0  0
   -3.2580   -0.0530    0.0000 C   0  0
   -4.0920   -0.2530    0.0000 O   0  0
   -4.7450    0.3120    0.0000 P   0  0
   -5.3800   -0.2240    0.0000 O   0  0
   -3.9740    0.5860    0.0000 O   0  0
   -5.4570    0.7740    0.0000 O   0  0
   -2.7310   -0.6790    0.0000 C   0  0
   -2.9950   -1.4830    0.0000 O   0  0
   -2.9910    1.5570    0.0000 N   0  0
   -2.5040    2.2330    0.0000 C   0  0
   -2.9580    2.9360    0.0000 N   0  0
   -3.7160    2.8040    0.0000 C   0  0
   -3.7630    2.3640    0.0000 C   0  0
   -4.1620    1.4650    0.0000 N   0  0
   -4.8580    2.7910    0.0000 N   0  0
   -5.2150    2.1010    0.0000 C   0  0
   -4.7340    1.5270    0.0000 N   0  0
   -3.7160    1.8030    0.0000 C   0  0
    3.6760   -2.1010    0.0000 C   0  0
    3.8220   -2.9160    0.0000 O   0  0
    4.2470   -1.5050    0.0000 C   0  0
    5.0310   -1.7540    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 12 49  1  0
 13 14  1  0
 14 15  1  0
 14 47  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 28 29  1  0
 28 37  1  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
 35 36  1  0
 37 38  1  0
 37 46  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 46  2  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02319

> <Synonyms>
5,6-Dihydroxy-Nadp

> <Origin>
Drug

> <PreferredName>
5,6-Dihydroxy-Nadp

> <Canonical_Smiles>
NC(=O)C1=CN(C(O)C(O)C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
36809

> <Molecular_Formula>
C21H32N7O19P3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
779.096589

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    1.1910   -1.2920    0.0000 C   0  0
    0.4760   -1.7050    0.0000 C   0  0
    0.4760   -2.5300    0.0000 O   0  0
   -0.2380   -1.2920    0.0000 N   0  0
   -0.2380   -0.4680    0.0000 C   0  0
    0.4760   -0.0550    0.0000 O   0  0
    0.4760    0.7700    0.0000 C   0  0
    1.1910    1.1820    0.0000 C   0  0
    1.9050    0.7700    0.0000 O   0  0
   -0.2380    1.1820    0.0000 C   0  0
   -0.2380    2.0070    0.0000 O   0  0
   -0.9530    0.7700    0.0000 C   0  0
   -1.6670    1.1820    0.0000 O   0  0
   -0.9530   -0.0550    0.0000 C   0  0
   -1.6670   -0.4680    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02320

> <Synonyms>
1-N-Acetyl-Beta-D-Glucosamine

> <Origin>
Drug

> <PreferredName>
1-N-Acetyl-Beta-D-Glucosamine

> <Canonical_Smiles>
CC(=O)NC1OC(CO)C(O)C(O)C1O

> <MMDid>
36810

> <Molecular_Formula>
C8H15NO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.089939

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   -2.5130    0.9360    0.0000 N   0  0
   -2.4020    0.1180    0.0000 C   0  0
   -1.6380   -0.1940    0.0000 C   0  0
   -0.9860    0.3110    0.0000 C   0  0
   -0.2220   -0.0010    0.0000 S   0  0
    0.4300    0.5040    0.0000 C   0  0
    1.1940    0.1910    0.0000 C   0  0
    1.3900   -0.6100    0.0000 O   0  0
    2.2120   -0.6710    0.0000 C   0  0
    2.6470   -1.3730    0.0000 O   0  0
    2.5250    0.0920    0.0000 C   0  0
    3.3260    0.2880    0.0000 O   0  0
    1.8950    0.6260    0.0000 C   0  0
    1.9560    1.4480    0.0000 O   0  0
   -3.0540   -0.3870    0.0000 C   0  0
   -2.9430   -1.2040    0.0000 O   0  0
   -3.8180   -0.0740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02321

> <Synonyms>
5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol

> <Origin>
Drug

> <PreferredName>
5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol

> <Canonical_Smiles>
NC(CCSCC1OC(O)C(O)C1O)C(=O)O

> <MMDid>
36811

> <Molecular_Formula>
C9H17NO6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.07766

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   -0.6410   -3.0610    0.0000 O   0  0
   -0.6410   -2.2360    0.0000 C   0  0
    0.0730   -1.8240    0.0000 O   0  0
    0.0730   -0.9990    0.0000 C   0  0
    0.7880   -0.5860    0.0000 C   0  0
    1.5020   -0.9990    0.0000 O   0  0
    2.2160   -0.5860    0.0000 S   0  0
    1.8040    0.1280    0.0000 O   0  0
    2.6290   -1.3010    0.0000 O   0  0
    2.9310   -0.1740    0.0000 O   0  5
   -0.6410   -0.5860    0.0000 C   0  0
   -0.6410    0.2390    0.0000 O   0  0
    0.0730    0.6510    0.0000 C   0  0
    0.7880    0.2390    0.0000 O   0  0
    1.5020    0.6510    0.0000 C   0  0
    1.5020    1.4760    0.0000 C   0  0
    0.7880    1.8890    0.0000 C   0  0
    0.7880    2.7140    0.0000 O   0  0
    0.0730    1.4760    0.0000 C   0  0
   -0.6410    1.8890    0.0000 O   0  0
   -0.6410    2.7140    0.0000 S   0  0
   -1.4660    2.7140    0.0000 O   0  0
    0.1840    2.7140    0.0000 O   0  0
   -0.6410    3.5390    0.0000 O   0  5
    2.2160    0.2390    0.0000 C   0  0
    2.9310    0.6510    0.0000 O   0  5
    1.8040    0.9530    0.0000 O   0  0
   -1.3560   -0.9990    0.0000 C   0  0
   -2.0700   -0.5860    0.0000 O   0  0
   -1.3560   -1.8240    0.0000 C   0  0
   -2.0700   -2.2360    0.0000 N   0  0
   -2.7850   -1.8240    0.0000 S   0  0
   -3.1970   -2.5380    0.0000 O   0  0
   -2.3720   -1.1090    0.0000 O   0  0
   -3.4990   -1.4110    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2 30  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 11 28  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  2  0
 15 25  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  CHG  4  10  -1  24  -1  26  -1  35  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02322

> <Synonyms>
Heparin Disaccharide I-S

> <Origin>
Drug

> <PreferredName>
Heparin Disaccharide I-S

> <Canonical_Smiles>
OC1OC(COS(=O)(=O)[O-])C(OC2OC(=CC(O)C2OS(=O)(=O)[O-])C(=O)[O-])C(O)C1NS(=O)(=O)[O-]

> <MMDid>
36812

> <Molecular_Formula>
C12H15NO19S3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
572.937851

$$$$

  SciTegic01210910592D

 49 55  0  0  1  0            999 V2000
   -4.1360    4.1670    0.0000 C   0  0
   -4.0780    3.3440    0.0000 C   0  0
   -4.7920    3.7560    0.0000 C   0  0
   -5.5060    3.3440    0.0000 C   0  0
   -5.5060    2.5190    0.0000 C   0  0
   -4.7920    2.1060    0.0000 C   0  0
   -4.7920    1.2820    0.0000 C   0  0
   -5.5060    0.8690    0.0000 C   0  0
   -6.2210    1.2820    0.0000 C   0  0
   -6.9360    0.8690    0.0000 C   0  0
   -7.6500    1.2820    0.0000 C   0  0
   -8.3640    0.8690    0.0000 O   0  0
   -7.6500    2.1060    0.0000 C   0  0
   -6.9360    2.5190    0.0000 C   0  0
   -6.2210    2.1060    0.0000 C   0  0
   -4.0780    2.5190    0.0000 C   0  0
   -3.2930    2.2640    0.0000 C   0  0
   -2.8080    2.9320    0.0000 C   0  0
   -1.9830    2.9320    0.0000 C   0  0
   -1.5710    2.2170    0.0000 C   0  0
   -0.7460    2.2170    0.0000 C   0  0
   -0.3330    1.5030    0.0000 C   0  0
    0.4920    1.5030    0.0000 C   0  0
    0.9040    0.7880    0.0000 C   0  0
    1.7290    0.7880    0.0000 C   0  0
    2.1420    0.0740    0.0000 C   0  0
    2.9670    0.0740    0.0000 C   0  0
    3.3790    0.7880    0.0000 O   0  0
    3.3790   -0.6410    0.0000 O   0  0
    4.2040   -0.6410    0.0000 C   0  0
    4.6170   -1.3550    0.0000 C   0  0
    4.2810   -2.1090    0.0000 O   0  0
    4.8940   -2.6610    0.0000 C   0  0
    5.6090   -2.2480    0.0000 C   0  0
    6.3630   -2.5840    0.0000 O   0  0
    5.4370   -1.4420    0.0000 C   0  0
    5.9900   -0.8280    0.0000 O   0  0
    4.8080   -3.4820    0.0000 N   0  0
    4.0940   -3.8940    0.0000 C   0  0
    4.2650   -4.7010    0.0000 N   0  0
    5.0860   -4.7870    0.0000 C   0  0
    5.5710   -5.4550    0.0000 C   0  0
    5.2350   -6.2080    0.0000 N   0  0
    6.3910   -5.3680    0.0000 N   0  0
    6.7270   -4.6150    0.0000 C   0  0
    6.2420   -3.9470    0.0000 N   0  0
    5.4210   -4.0340    0.0000 C   0  0
   -3.2930    3.5990    0.0000 C   0  0
   -3.0380    4.3840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  2 48  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 16  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 48  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 38 47  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 47  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02323

> <Synonyms>
EM-1745

> <Origin>
Drug

> <PreferredName>
EM-1745

> <Canonical_Smiles>
CC12CCC3C(CCc4cc(O)ccc34)C1CC(CCCCCCCCC(=O)OCC5OC(C(O)C5O)n6cnc7c(N)ncnc67)C2O

> <MMDid>
36813

> <Molecular_Formula>
C37H51N5O7

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.37885

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.5970   -2.1920    0.0000 O   0  0
   -0.3420   -1.4070    0.0000 C   0  0
    0.4420   -1.1520    0.0000 C   0  0
    0.4420   -0.3270    0.0000 C   0  0
   -0.3420   -0.0720    0.0000 O   0  0
   -0.8270   -0.7400    0.0000 C   0  0
   -1.6520   -0.7400    0.0000 C   0  0
   -2.0650   -0.0250    0.0000 O   0  0
   -2.8900   -0.0250    0.0000 P   0  0
   -2.8900   -0.8500    0.0000 O   0  0
   -2.8900    0.8000    0.0000 O   0  0
   -3.7150   -0.0250    0.0000 O   0  0
    1.1100    0.1580    0.0000 N   0  0
    1.8630   -0.1780    0.0000 C   0  0
    2.5310    0.3070    0.0000 C   0  0
    3.2840   -0.0280    0.0000 I   0  0
    2.4440    1.1280    0.0000 C   0  0
    3.1120    1.6130    0.0000 O   0  0
    1.6910    1.4630    0.0000 N   0  0
    1.0230    0.9780    0.0000 C   0  0
    0.2700    1.3140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 20  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02324

> <Synonyms>
5-Iodo-2'-Deoxyuridine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
5-Iodo-2'-Deoxyuridine-5'-Monophosphate

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)O)N2C=C(I)C(=O)NC2=O

> <MMDid>
36814

> <Molecular_Formula>
C9H12IN2O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.937598

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   -1.3690   -0.7220    0.0000 C   0  0
   -1.3690    0.1030    0.0000 C   0  0
   -2.0840    0.5160    0.0000 C   0  0
   -0.6550    0.5160    0.0000 C   0  0
    0.0600    0.1030    0.0000 C   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -1.1340    0.0000 O   0  0
   -0.6550   -1.1340    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    0.7740    1.3410    0.0000 O   0  0
    1.4880    0.1030    0.0000 N   0  0
    2.2030    0.5160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02326

> <Synonyms>
1-Hydroxyamine-2-Isobutylmalonic Acid

> <Origin>
Drug

> <PreferredName>
1-Hydroxyamine-2-Isobutylmalonic Acid

> <Canonical_Smiles>
CC(C)CC(C(=O)O)C(=O)NO

> <MMDid>
36815

> <Molecular_Formula>
C7H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.084459

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    3.2150    0.2060    0.0000 O   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 O   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 O   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02327

> <Synonyms>
2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol

> <Origin>
Drug

> <PreferredName>
2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol

> <Canonical_Smiles>
OCCOCCOCCO

> <MMDid>
36816

> <Molecular_Formula>
C6H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.08921

$$$$

  SciTegic01210910592D

 27 27  0  0  0  0            999 V2000
    1.2970   -3.5600    0.0000 C   0  0
    1.2970   -2.7350    0.0000 C   0  0
    2.0110   -2.3220    0.0000 N   0  0
    2.0110   -1.4970    0.0000 C   0  0
    1.2970   -1.0850    0.0000 C   0  0
    1.2970   -0.2600    0.0000 C   0  0
    2.0110    0.1530    0.0000 O   0  0
    2.0110    0.9780    0.0000 P   0  0
    1.1860    0.9780    0.0000 O   0  0
    2.8360    0.9780    0.0000 O   0  0
    2.0110    1.8030    0.0000 O   0  0
    0.5820   -1.4970    0.0000 C   0  0
   -0.1320   -1.0850    0.0000 C   0  0
   -0.1320   -0.2600    0.0000 N   0  0
   -0.8470    0.1530    0.0000 C   0  0
   -0.8470    0.9780    0.0000 C   0  0
   -1.5610    1.3900    0.0000 C   0  0
   -1.5610    2.2150    0.0000 C   0  0
   -2.2760    2.6280    0.0000 P   0  0
   -2.6880    1.9130    0.0000 O   0  0
   -1.8630    3.3420    0.0000 O   0  0
   -2.9900    3.0400    0.0000 O   0  0
   -1.5610   -0.2600    0.0000 C   0  0
   -2.2760    0.1530    0.0000 O   0  0
   -1.5610   -1.0850    0.0000 O   0  0
    0.5820   -2.3220    0.0000 C   0  0
   -0.1320   -2.7350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 26  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 26  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 23  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02328

> <Synonyms>
2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid

> <Origin>
Drug

> <PreferredName>
2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(C\N=C(\C=C\CP(=O)(O)O)/C(=O)O)c1O

> <MMDid>
36817

> <Molecular_Formula>
C13H18N2O10P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.043672

$$$$

  SciTegic01210910592D

 41 45  0  0  1  0            999 V2000
    1.9180   -2.3840    0.0000 C   0  0
    1.3520   -1.7330    0.0000 C   0  0
    0.8180   -2.4050    0.0000 C   0  0
    2.0870   -1.3430    0.0000 C   0  0
    2.1410   -0.5340    0.0000 C   0  0
    1.4620   -0.0930    0.0000 C   0  0
    0.6680   -0.4450    0.0000 C   0  0
    0.8420    0.3920    0.0000 C   0  0
    0.6680   -1.2640    0.0000 C   0  0
   -0.0040   -1.7160    0.0000 C   0  0
   -0.7110   -1.3720    0.0000 C   0  0
   -0.8150   -0.5000    0.0000 C   0  0
   -1.3290   -1.1180    0.0000 C   0  0
   -0.1630   -0.0520    0.0000 C   0  0
   -0.2410    0.8110    0.0000 C   0  0
    0.3560    1.4220    0.0000 O   0  0
   -0.9810    1.1700    0.0000 C   0  0
   -1.6550    0.7160    0.0000 C   0  0
   -2.3740    1.1460    0.0000 C   0  0
   -2.3540    1.9720    0.0000 C   0  0
   -3.0640    2.4070    0.0000 C   0  0
   -3.7920    2.8540    0.0000 C   0  0
   -3.7850    1.9890    0.0000 C   0  0
   -3.8020    1.1910    0.0000 C   0  0
   -3.0970    0.7390    0.0000 C   0  0
   -3.8270    0.2940    0.0000 C   0  0
   -3.0900   -0.0980    0.0000 C   0  0
   -2.4140   -0.4900    0.0000 C   0  0
   -1.6460   -0.1090    0.0000 C   0  0
   -1.9630   -0.9630    0.0000 C   0  0
   -2.6920    3.1840    0.0000 C   0  0
   -3.1160    3.9100    0.0000 O   0  0
   -1.8890    3.4060    0.0000 O   0  0
    2.8450   -1.6160    0.0000 O   0  0
    3.5070   -1.1720    0.0000 C   0  0
    3.4490   -0.3610    0.0000 O   0  0
    4.2010   -1.5980    0.0000 C   0  0
    4.8990   -1.1630    0.0000 C   0  0
    5.6220   -1.5600    0.0000 C   0  0
    5.6400   -2.3850    0.0000 O   0  0
    6.3260   -1.1310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  9  1  0
  4  5  1  0
  4 34  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 29  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 29  1  0
 19 20  1  0
 19 25  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 31  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02329

> <Synonyms>
Carbenoxolone

> <Origin>
Drug

> <PreferredName>
Carbenoxolone

> <Canonical_Smiles>
CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC(=O)CCC(=O)O

> <MMDid>
36818

> <Molecular_Formula>
C34H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.355655

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
    0.8830    2.3940    0.0000 O   0  0
    1.5650    1.9100    0.0000 C   0  0
    1.9880    2.6330    0.0000 O   0  0
    1.7200    1.0840    0.0000 C   0  0
    2.5200    0.8420    0.0000 C   0  0
    3.1780    1.3490    0.0000 C   0  0
    3.9610    1.0920    0.0000 C   0  0
    4.5780    1.6420    0.0000 C   0  0
    4.4100    2.4510    0.0000 C   0  0
    3.6290    2.7090    0.0000 C   0  0
    3.0170    2.1570    0.0000 C   0  0
    1.1240    0.4900    0.0000 N   0  0
    1.2370   -0.3880    0.0000 C   0  0
    0.7430   -1.1310    0.0000 C   0  0
   -0.0880   -1.0430    0.0000 S   0  0
   -0.4860   -1.7670    0.0000 C   0  0
    0.1360   -2.3330    0.0000 C   0  0
    0.8710   -1.9430    0.0000 C   0  0
   -1.4210   -1.8150    0.0000 C   0  0
   -1.9520   -1.1660    0.0000 O   0  0
   -2.7330   -1.4110    0.0000 C   0  0
   -3.4590   -0.9870    0.0000 C   0  0
   -4.1710   -1.3870    0.0000 C   0  0
   -4.1780   -2.2060    0.0000 C   0  0
   -3.4610   -2.6290    0.0000 C   0  0
   -2.7330   -2.2250    0.0000 C   0  0
   -1.9290   -2.4800    0.0000 C   0  0
    0.3810    0.9480    0.0000 C   0  0
   -0.0430    1.6760    0.0000 O   0  0
   -0.4340    0.7030    0.0000 C   0  0
   -1.1490    1.1200    0.0000 C   0  0
   -1.8640    0.7150    0.0000 C   0  0
   -1.8730   -0.1060    0.0000 C   0  0
   -2.7060   -0.1020    0.0000 Cl  0  0
   -1.1550   -0.5230    0.0000 C   0  0
   -0.4500   -0.1130    0.0000 C   0  0
    0.3440   -0.1590    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 28  1  0
 13 14  1  0
 14 15  1  0
 14 18  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 27  2  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 36  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02331

> <Synonyms>
(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid

> <Origin>
Drug

> <PreferredName>
(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid

> <Canonical_Smiles>
OC(=O)C(Cc1ccccc1)N(Cc2ccc(s2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl

> <MMDid>
36819

> <Molecular_Formula>
C29H21Cl2NO4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.05683542

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 N   0  0
   -0.4470    0.0000    0.0000 C   0  0
    0.0380   -0.6670    0.0000 N   0  0
    0.8220   -0.4120    0.0000 C   0  0
    0.8220    0.4120    0.0000 C   0  0
    0.0380    0.6670    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02335

> <Synonyms>
2-Aminothiazoline

> <Origin>
Drug

> <PreferredName>
2-Aminothiazoline

> <Canonical_Smiles>
NC1=NCCS1

> <MMDid>
36820

> <Molecular_Formula>
C3H6N2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.025169

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   -0.5030    3.2780    0.0000 C   0  0
   -0.0910    2.5640    0.0000 C   0  0
    0.6240    2.9760    0.0000 O   0  0
   -0.0910    1.7380    0.0000 N   0  0
   -0.8050    1.3260    0.0000 C   0  0
   -1.5200    1.7380    0.0000 C   0  0
   -1.5200    2.5640    0.0000 C   0  0
   -0.8050    2.9760    0.0000 C   0  0
   -0.8050    3.8010    0.0000 C   0  0
   -1.5200    4.2140    0.0000 C   0  0
   -2.2340    3.8010    0.0000 C   0  0
   -2.2340    2.9760    0.0000 C   0  0
   -2.9480    4.2140    0.0000 P   0  0
   -3.3610    3.4990    0.0000 O   0  0
   -2.2340    4.6260    0.0000 O   0  0
   -3.6630    4.6260    0.0000 O   0  0
   -1.5200    5.0380    0.0000 P   0  0
   -2.3450    5.0380    0.0000 O   0  0
   -0.6950    5.0380    0.0000 O   0  0
   -1.5200    5.8640    0.0000 O   0  0
   -0.8050    0.5010    0.0000 C   0  0
   -1.5200    0.0880    0.0000 O   0  0
   -0.0910    0.0880    0.0000 N   0  0
   -0.0910   -0.7360    0.0000 C   0  0
   -0.8340   -1.0940    0.0000 C   0  0
   -1.0180   -1.8990    0.0000 C   0  0
   -0.5030   -2.5440    0.0000 C   0  0
    0.3220   -2.5440    0.0000 C   0  0
    0.8360   -1.8990    0.0000 N   0  0
    1.6400   -2.0820    0.0000 C   0  0
    1.8840   -2.8710    0.0000 C   0  0
    1.3230   -3.4760    0.0000 C   0  0
    1.5660   -4.2640    0.0000 C   0  0
    2.3700   -4.4470    0.0000 C   0  0
    2.9310   -3.8430    0.0000 C   0  0
    2.6880   -3.0540    0.0000 C   0  0
    2.6130   -5.2360    0.0000 C   0  0
    2.0520   -5.8400    0.0000 C   0  0
    2.2950   -6.6290    0.0000 C   0  0
    3.1000   -6.8120    0.0000 C   0  0
    3.6610   -6.2080    0.0000 C   0  0
    3.4180   -5.4190    0.0000 C   0  0
    0.6530   -1.0940    0.0000 C   0  0
    1.2980   -0.5800    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 17  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 43  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 43  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 37  1  0
 35 36  1  0
 37 38  1  0
 37 42  2  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02336

> <Synonyms>
RU83876

> <Origin>
Drug

> <PreferredName>
RU83876

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
36821

> <Molecular_Formula>
C30H35N3O9P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.184856

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   -2.3810   -0.8390    0.0000 N   0  0
   -2.3380   -0.0150    0.0000 C   0  0
   -1.6030    0.3600    0.0000 C   0  0
   -0.9110   -0.0900    0.0000 C   0  0
   -0.1760    0.2850    0.0000 S   0  0
    0.5160   -0.1650    0.0000 C   0  0
    1.2510    0.2100    0.0000 C   0  0
    1.9430   -0.2400    0.0000 C   0  0
    2.6780    0.1350    0.0000 C   0  0
    3.3700   -0.3150    0.0000 C   0  0
    3.3270   -1.1380    0.0000 O   0  0
    4.1050    0.0600    0.0000 O   0  0
   -3.0300    0.4340    0.0000 C   0  0
   -2.9870    1.2580    0.0000 O   0  0
   -3.7650    0.0600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02337

> <Synonyms>
S-(D-Carboxybutyl)-L-Homocysteine

> <Origin>
Drug

> <PreferredName>
S-(D-Carboxybutyl)-L-Homocysteine

> <Canonical_Smiles>
NC(CCSCCCCC(=O)O)C(=O)O

> <MMDid>
36822

> <Molecular_Formula>
C9H17NO4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.08783

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
   -4.9340    0.0330    0.0000 C   0  0
   -4.9340   -0.7920    0.0000 N   0  0
   -4.2200   -1.2040    0.0000 C   0  0
   -3.5050   -0.7920    0.0000 C   0  0
   -2.7910   -1.2040    0.0000 C   0  0
   -2.0760   -0.7920    0.0000 C   0  0
   -1.3620   -1.2040    0.0000 C   0  0
   -0.6470   -0.7920    0.0000 C   0  0
    0.0670   -1.2040    0.0000 O   0  0
    0.7820   -0.7920    0.0000 C   0  0
    0.7820    0.0330    0.0000 C   0  0
    1.4960    0.4460    0.0000 C   0  0
    2.2100    0.0330    0.0000 C   0  0
    2.2100   -0.7920    0.0000 C   0  0
    2.9950   -1.0470    0.0000 O   0  0
    3.4800   -0.3800    0.0000 C   0  0
    2.9950    0.2880    0.0000 C   0  0
    3.2500    1.0730    0.0000 C   0  0
    4.0570    1.2440    0.0000 C   0  0
    4.3120    2.0290    0.0000 C   0  0
    3.7600    2.6420    0.0000 C   0  0
    4.0150    3.4260    0.0000 Br  0  0
    2.9530    2.4700    0.0000 C   0  0
    2.6980    1.6860    0.0000 C   0  0
    1.4960   -1.2040    0.0000 C   0  0
   -5.6490   -1.2040    0.0000 C   0  0
   -6.3630   -0.7920    0.0000 C   0  0
   -7.0780   -1.2040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 25  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02339

> <Synonyms>
Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin

> <Origin>
Drug

> <PreferredName>
Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin

> <Canonical_Smiles>
CN(CCCCCCOc1ccc2c(coc2c1)c3ccc(Br)cc3)CC=C

> <MMDid>
36823

> <Molecular_Formula>
C24H28BrNO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.1303416

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    1.1170    0.9180    0.0000 C   0  0
    1.2110    0.0980    0.0000 C   0  0
    1.9680   -0.2300    0.0000 O   0  0
    0.5490   -0.3930    0.0000 N   0  0
   -0.2080   -0.0660    0.0000 C   0  0
   -0.3030    0.7540    0.0000 C   0  0
   -1.0600    1.0820    0.0000 O   0  0
   -0.8710   -0.5570    0.0000 C   0  0
   -0.7760   -1.3770    0.0000 O   0  0
   -1.6280   -0.2300    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02340

> <Synonyms>
N-Acetyl-Serine

> <Origin>
Drug

> <PreferredName>
N-Acetyl-Serine

> <Canonical_Smiles>
CC(=O)NC(CO)C(=O)O

> <MMDid>
36824

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910592D

 44 46  0  0  1  0            999 V2000
    2.9860   -0.4080    0.0000 C   0  0
    2.4340    0.2050    0.0000 C   0  0
    2.6890    0.9900    0.0000 C   0  0
    1.6270    0.0340    0.0000 C   0  0
    1.3720   -0.7510    0.0000 N   0  0
    1.9240   -1.3640    0.0000 C   0  0
    2.7310   -1.1920    0.0000 O   0  0
    1.6700   -2.1480    0.0000 C   0  0
    0.8620   -2.3200    0.0000 C   0  0
    0.6080   -3.1050    0.0000 C   0  0
    1.1600   -3.7180    0.0000 C   0  0
    1.9670   -3.5460    0.0000 C   0  0
    2.2220   -2.7620    0.0000 C   0  0
    0.9050   -4.5020    0.0000 C   0  0
    1.4570   -5.1160    0.0000 O   0  0
    0.0980   -4.6740    0.0000 N   0  0
   -0.4540   -4.0610    0.0000 C   0  0
   -1.2610   -4.2320    0.0000 C   0  0
   -1.5160   -5.0170    0.0000 O   0  0
   -0.9640   -5.6300    0.0000 C   0  0
   -0.1570   -5.4580    0.0000 C   0  0
    1.0750    0.6470    0.0000 C   0  0
    0.2680    0.4750    0.0000 O   0  0
    1.3300    1.4320    0.0000 N   0  0
    2.1150    1.6860    0.0000 C   0  0
    2.1150    2.5120    0.0000 C   0  0
    1.3300    2.7660    0.0000 C   0  0
    0.8450    2.0990    0.0000 C   0  0
    0.0200    2.0990    0.0000 C   0  0
   -0.3920    1.3840    0.0000 O   0  0
   -0.3920    2.8130    0.0000 N   0  0
   -1.2170    2.8130    0.0000 C   0  0
   -1.6300    2.0990    0.0000 C   0  0
   -2.4550    2.0990    0.0000 C   0  0
   -1.2170    1.3840    0.0000 C   0  0
   -1.6300    3.5280    0.0000 C   0  0
   -1.2170    4.2420    0.0000 O   0  0
   -2.4550    3.5280    0.0000 C   0  0
   -2.4550    2.7030    0.0000 F   0  0
   -2.4550    4.3530    0.0000 F   0  0
   -3.2800    3.5280    0.0000 C   0  0
   -3.2800    2.7030    0.0000 F   0  0
   -3.2800    4.3530    0.0000 F   0  0
   -4.1050    3.5280    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 22  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 36  1  0
 33 34  1  0
 33 35  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02341

> <Synonyms>
Mdl 101,146

> <Origin>
Drug

> <PreferredName>
Mdl 101,146

> <Canonical_Smiles>
CC(C)C(NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F

> <MMDid>
36825

> <Molecular_Formula>
C29H37F5N4O6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
6

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.263327

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    5.7160    0.1940    0.0000 C   0  0
    5.0010   -0.2180    0.0000 C   0  0
    4.2870    0.1940    0.0000 O   0  0
    3.5720   -0.2180    0.0000 C   0  0
    2.8580    0.1940    0.0000 C   0  0
    2.1430   -0.2180    0.0000 O   0  0
    1.4290    0.1940    0.0000 C   0  0
    0.7140   -0.2180    0.0000 C   0  0
    0.0000    0.1940    0.0000 O   0  0
   -0.7140   -0.2180    0.0000 C   0  0
   -1.4290    0.1940    0.0000 C   0  0
   -2.1430   -0.2180    0.0000 O   0  0
   -2.8580    0.1940    0.0000 C   0  0
   -3.5720   -0.2180    0.0000 C   0  0
   -4.2870    0.1940    0.0000 O   0  0
   -5.0010   -0.2180    0.0000 C   0  0
   -5.7160    0.1940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02343

> <Synonyms>
3,6,9,12,15-Pentaoxaheptadecane

> <Origin>
Drug

> <PreferredName>
3,6,9,12,15-Pentaoxaheptadecane

> <Canonical_Smiles>
CCOCCOCCOCCOCCOCC

> <MMDid>
36826

> <Molecular_Formula>
C12H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.178025

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
   -2.1080   -6.1790    0.0000 C   0  0
   -2.0960   -5.3540    0.0000 C   0  0
   -1.3760   -4.9520    0.0000 C   0  0
   -1.3640   -4.1270    0.0000 C   0  0
   -0.6440   -3.7250    0.0000 C   0  0
   -0.6320   -2.9000    0.0000 C   0  0
    0.0880   -2.4970    0.0000 C   0  0
    0.1000   -1.6720    0.0000 C   0  0
   -0.6090   -1.2500    0.0000 O   0  0
    0.8200   -1.2700    0.0000 O   0  0
    0.8320   -0.4450    0.0000 C   0  0
    1.5520   -0.0430    0.0000 C   0  0
    2.2610   -0.4660    0.0000 O   0  0
    1.5640    0.7820    0.0000 C   0  0
    2.2840    1.1840    0.0000 C   0  0
    2.9920    0.7620    0.0000 O   0  0
    0.8550    1.2050    0.0000 O   0  0
    0.1350    0.8020    0.0000 C   0  0
   -0.5740    1.2250    0.0000 O   0  0
   -0.5620    2.0500    0.0000 C   0  0
   -1.0370    1.3760    0.0000 C   0  0
   -0.6910    0.6270    0.0000 O   0  0
    0.2230    2.3050    0.0000 O   0  0
    0.2230    3.1300    0.0000 C   0  0
    0.8900    3.6150    0.0000 C   0  0
    1.6440    3.2790    0.0000 O   0  0
   -0.5620    3.3850    0.0000 C   0  0
   -0.8170    4.1690    0.0000 O   0  0
   -1.0470    2.7170    0.0000 C   0  0
   -1.8720    2.7170    0.0000 O   0  0
    0.1230   -0.0230    0.0000 C   0  0
   -0.5970   -0.4250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 31  1  0
 19 20  1  0
 20 21  1  0
 20 23  1  0
 20 29  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02346

> <Synonyms>
3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside

> <Origin>
Drug

> <PreferredName>
3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside

> <Canonical_Smiles>
CCCCCCCC(=O)OC1C(O)C(CO)OC(OC2(CO)OC(CO)C(O)C2O)C1O

> <MMDid>
36827

> <Molecular_Formula>
C20H36O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.22068

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    2.4640    0.8680    0.0000 C   0  0
    2.1180    0.1180    0.0000 C   0  0
    1.7730   -0.6310    0.0000 C   0  0
    2.8680   -0.2270    0.0000 C   0  0
    1.3690    0.4640    0.0000 C   0  0
    1.2080    1.2730    0.0000 O   0  0
    0.3890    1.3700    0.0000 N   0  0
    0.0440    0.6200    0.0000 C   0  0
   -0.7660    0.4590    0.0000 O   0  0
   -1.3100    1.0800    0.0000 C   0  0
   -2.1190    0.9180    0.0000 P   0  0
   -1.9580    0.1090    0.0000 O   0  0
   -2.2800    1.7280    0.0000 O   0  0
   -2.9280    0.7570    0.0000 O   0  0
    0.6490    0.0600    0.0000 C   0  0
    0.5530   -0.7590    0.0000 C   0  0
   -0.2050   -1.0850    0.0000 C   0  0
   -0.8660   -0.5910    0.0000 N   0  0
   -0.3020   -1.9040    0.0000 C   0  0
    0.3590   -2.3980    0.0000 O   0  0
   -1.0600   -2.2300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 15  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02347

> <Synonyms>
2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid

> <Canonical_Smiles>
CC(C)(C)c1onc(OCP(=O)(O)O)c1CC(N)C(=O)O

> <MMDid>
36828

> <Molecular_Formula>
C11H19N2O7P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.09299

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
   -0.5830   -0.5830    0.0000 O   0  5
    0.5830    0.5830    0.0000 F   0  0
   -0.5830    0.5830    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  2   3  -1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02348

> <Synonyms>
Fluoro-Phosphite Ion

> <Origin>
Drug

> <PreferredName>
Fluoro-Phosphite Ion

> <Canonical_Smiles>
[O-]P(=O)([O-])F

> <MMDid>
36829

> <Molecular_Formula>
FO3P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
97.9558122

$$$$

  SciTegic01210910592D

 54 58  0  0  1  0            999 V2000
    3.0150    3.4210    0.0000 N   0  0
    3.8400    3.4210    0.0000 C   0  0
    4.2520    2.7070    0.0000 C   0  0
    3.8400    1.9920    0.0000 C   0  0
    3.0150    1.9920    0.0000 O   0  0
    4.2520    1.2780    0.0000 C   0  0
    5.0770    1.2780    0.0000 O   0  0
    3.8400    0.5630    0.0000 C   0  0
    3.0150    0.5630    0.0000 C   0  0
    2.6020   -0.1510    0.0000 C   0  0
    3.0150   -0.8660    0.0000 N   0  3
    3.8400   -0.8660    0.0000 C   0  0
    4.2520   -0.1510    0.0000 C   0  0
    5.0770   -0.1510    0.0000 C   0  0
    5.4900    0.5630    0.0000 N   0  0
    5.4900   -0.8660    0.0000 O   0  0
    2.6020   -1.5800    0.0000 C   0  0
    1.7820   -1.6660    0.0000 O   0  0
    1.6100   -2.4730    0.0000 C   0  0
    0.8570   -2.8090    0.0000 C   0  0
    0.1890   -2.3240    0.0000 O   0  0
   -0.5640   -2.6600    0.0000 P   0  0
   -0.2290   -3.4130    0.0000 O   0  0
   -0.9000   -1.9060    0.0000 O   0  0
   -1.3180   -2.9950    0.0000 O   0  0
   -1.9860   -2.5100    0.0000 P   0  0
   -2.4700   -3.1780    0.0000 O   0  0
   -1.5000   -1.8430    0.0000 O   0  0
   -2.6530   -2.0250    0.0000 O   0  0
   -2.5670   -1.2050    0.0000 C   0  0
   -3.2340   -0.7200    0.0000 C   0  0
   -3.2340    0.1050    0.0000 O   0  0
   -4.0190    0.3600    0.0000 C   0  0
   -4.5040   -0.3070    0.0000 C   0  0
   -5.3290   -0.3070    0.0000 O   0  0
   -4.0190   -0.9750    0.0000 C   0  0
   -4.2740   -1.7590    0.0000 O   0  0
   -4.2740    1.1450    0.0000 N   0  0
   -3.7890    1.8120    0.0000 C   0  0
   -4.2740    2.4800    0.0000 N   0  0
   -5.0580    2.2250    0.0000 C   0  0
   -5.7730    2.6370    0.0000 C   0  0
   -5.7730    3.4620    0.0000 N   0  0
   -6.4870    2.2250    0.0000 N   0  0
   -6.4870    1.4000    0.0000 C   0  0
   -5.7730    0.9870    0.0000 N   0  0
   -5.0580    1.4000    0.0000 C   0  0
    2.3250   -2.8860    0.0000 C   0  0
    2.4110   -3.7060    0.0000 O   0  0
    2.9380   -2.3340    0.0000 C   0  0
    3.7450   -2.5050    0.0000 O   0  0
    4.2520    4.1360    0.0000 C   0  0
    5.0770    4.1360    0.0000 O   0  0
    3.8400    4.8500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 52  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 50  1  0
 18 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 38 47  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 47  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  2  0
M  CHG  1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02349

> <Synonyms>
Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline

> <Origin>
Drug

> <PreferredName>
Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline

> <Canonical_Smiles>
NC(CC(=O)C(O)c1cc[n+](cc1C(=O)N)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O)C(=O)O

> <MMDid>
36830

> <Molecular_Formula>
C26H35N8O18P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
809.15501

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    1.1430   -3.7870    0.0000 C   0  0
    0.4290   -3.3750    0.0000 O   0  0
    0.4290   -2.5500    0.0000 C   0  0
    1.1430   -2.1370    0.0000 C   0  0
    1.1430   -1.3120    0.0000 C   0  0
    0.4290   -0.9000    0.0000 C   0  0
   -0.2860   -1.3120    0.0000 C   0  0
   -0.2860   -2.1370    0.0000 C   0  0
    0.4290   -0.0750    0.0000 S   0  0
   -0.3960   -0.0750    0.0000 O   0  0
    1.2540   -0.0750    0.0000 O   0  0
    0.4290    0.7500    0.0000 N   0  0
    1.1720    1.1080    0.0000 C   0  0
    1.3560    1.9130    0.0000 C   0  0
    0.8410    2.5580    0.0000 C   0  0
    0.0160    2.5580    0.0000 S   0  0
   -0.4980    1.9130    0.0000 C   0  0
   -1.3210    1.8500    0.0000 C   0  0
   -1.2120    2.3260    0.0000 C   0  0
   -0.3150    1.1080    0.0000 C   0  0
   -0.9600    0.5940    0.0000 C   0  0
   -0.8370   -0.2220    0.0000 O   0  0
   -1.7280    0.8950    0.0000 N   0  0
   -2.3730    0.3810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02350

> <Synonyms>
N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide

> <Origin>
Drug

> <PreferredName>
N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide

> <Canonical_Smiles>
COc1ccc(cc1)S(=O)(=O)N2CCCSC(C)(C)C2C(=O)NO

> <MMDid>
36831

> <Molecular_Formula>
C15H22N2O5S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.097015

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    1.6670   -0.9620    0.0000 N   0  0
    1.6670   -0.1380    0.0000 C   0  0
    2.3820    0.2750    0.0000 N   0  0
    2.3820    1.1000    0.0000 C   0  0
    1.6670    1.5120    0.0000 C   0  0
    0.9530    1.1000    0.0000 C   0  0
    0.9530    0.2750    0.0000 C   0  0
    0.2380   -0.1380    0.0000 O   0  0
   -0.4760    0.2750    0.0000 C   0  0
   -1.1910   -0.1380    0.0000 C   0  0
   -1.9050    0.2750    0.0000 C   0  0
   -2.6200   -0.1380    0.0000 C   0  0
   -2.6200   -0.9620    0.0000 C   0  0
   -1.9050   -1.3750    0.0000 C   0  0
   -1.1910   -0.9620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02352

> <Synonyms>
3-(Benzyloxy)Pyridin-2-Amine

> <Origin>
Drug

> <PreferredName>
3-(Benzyloxy)Pyridin-2-Amine

> <Canonical_Smiles>
Nc1ncccc1OCc2ccccc2

> <MMDid>
36832

> <Molecular_Formula>
C12H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.094963

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
    2.1660   -2.1290    0.0000 O   0  0
    1.4520   -1.7160    0.0000 C   0  0
    1.4520   -0.8920    0.0000 C   0  0
    2.1660   -0.4790    0.0000 O   0  0
    2.1660    0.3460    0.0000 C   0  0
    2.8810    0.7580    0.0000 O   0  0
    1.4520    0.7580    0.0000 C   0  0
    1.4520    1.5840    0.0000 N   0  0
    2.1660    1.9960    0.0000 S   0  0
    1.7540    2.7100    0.0000 O   0  0
    2.5790    1.2820    0.0000 O   0  0
    2.8810    2.4080    0.0000 O   0  5
    0.7380    0.3460    0.0000 C   0  0
    0.0230    0.7580    0.0000 O   0  0
    0.7380   -0.4790    0.0000 C   0  0
    0.0230   -0.8920    0.0000 O   0  0
   -0.6910   -0.4790    0.0000 C   0  0
   -0.6910    0.3460    0.0000 O   0  0
   -1.4060    0.7580    0.0000 C   0  0
   -2.1200    0.3460    0.0000 C   0  0
   -2.1200   -0.4790    0.0000 C   0  0
   -2.8350   -0.8920    0.0000 O   0  0
   -1.4060   -0.8920    0.0000 C   0  0
   -1.4060   -1.7160    0.0000 O   0  0
   -2.1200   -2.1290    0.0000 S   0  0
   -1.7080   -2.8440    0.0000 O   0  0
   -2.5330   -1.4150    0.0000 O   0  0
   -2.8350   -2.5420    0.0000 O   0  5
   -1.4060    1.5840    0.0000 C   0  0
   -2.1200    1.9960    0.0000 O   0  5
   -0.6910    1.9960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 29 30  1  0
 29 31  2  0
M  CHG  3  12  -1  28  -1  30  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02353

> <Synonyms>
Heparin Disaccharide Iii-S

> <Origin>
Drug

> <PreferredName>
Heparin Disaccharide Iii-S

> <Canonical_Smiles>
OCC1OC(O)C(NS(=O)(=O)[O-])C(O)C1OC2OC(=CC(O)C2OS(=O)(=O)[O-])C(=O)[O-]

> <MMDid>
36833

> <Molecular_Formula>
C12H16NO16S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
493.989409

$$$$

  SciTegic01210910592D

 32 36  0  0  0  0            999 V2000
    0.4450   -2.4390    0.0000 C   0  0
    0.1900   -1.6550    0.0000 N   0  0
    0.6750   -0.9870    0.0000 C   0  0
    1.5000   -0.9870    0.0000 C   0  0
    1.9130   -0.2730    0.0000 N   0  0
    2.7380   -0.2730    0.0000 C   0  0
    3.1500   -0.9870    0.0000 C   0  0
    3.9750   -0.9870    0.0000 C   0  0
    4.3880   -0.2730    0.0000 C   0  0
    3.9750    0.4420    0.0000 C   0  0
    3.1500    0.4420    0.0000 C   0  0
    5.2130   -0.2730    0.0000 C   0  0
    5.6250    0.4420    0.0000 N   0  0
    5.6250   -0.9870    0.0000 N   0  0
    0.1900   -0.3200    0.0000 N   0  0
   -0.5940   -0.5750    0.0000 C   0  0
   -1.3090   -0.1620    0.0000 C   0  0
   -2.0230   -0.5750    0.0000 C   0  0
   -2.7380   -0.1620    0.0000 C   0  0
   -2.7380    0.6630    0.0000 N   0  0
   -2.0700    1.1480    0.0000 C   0  0
   -1.2860    0.8930    0.0000 C   0  0
   -2.3250    1.9320    0.0000 N   0  0
   -3.1500    1.9320    0.0000 C   0  0
   -3.7020    2.5450    0.0000 C   0  0
   -4.5090    2.3740    0.0000 C   0  0
   -4.7640    1.5890    0.0000 C   0  0
   -4.2120    0.9760    0.0000 C   0  0
   -3.4050    1.1480    0.0000 C   0  0
   -2.0230   -1.4000    0.0000 C   0  0
   -1.3090   -1.8120    0.0000 C   0  0
   -0.5940   -1.4000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  3 15  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 16 32  2  0
 17 18  2  0
 18 19  1  0
 18 30  1  0
 19 20  1  0
 20 21  1  0
 20 29  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 31  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02354

> <Synonyms>
4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine

> <Origin>
Drug

> <PreferredName>
4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine

> <Canonical_Smiles>
Cc1nc2ccccc2n1Cc3ccc4c(c3)nc(CNc5ccc(cc5)C(=N)N)n4C

> <MMDid>
36834

> <Molecular_Formula>
C25H25N7

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.217143

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 S   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 O   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 O   0  0
    2.4080    2.4280    0.0000 P   0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 O   0  0
    2.9600    1.8140    0.0000 O   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02355

> <Synonyms>
Adenosine-5'-Rp-Alpha-Thio-Triphosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Rp-Alpha-Thio-Triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(S)OP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
36835

> <Molecular_Formula>
C10H16N5O12P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.972907

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -1.5860   -1.4750    0.0000 N   0  0
   -0.7790   -1.3030    0.0000 C   0  0
   -0.2270   -1.9160    0.0000 C   0  0
   -0.4820   -2.7010    0.0000 O   0  0
   -0.5240   -0.5180    0.0000 C   0  0
    0.2600   -0.2640    0.0000 N   0  0
    0.2600    0.5610    0.0000 C   0  0
    0.9280    1.0460    0.0000 C   0  0
    1.6820    0.7110    0.0000 C   0  0
    1.8530   -0.0960    0.0000 N   0  0
    2.6740   -0.1820    0.0000 C   0  0
    3.0090    0.5710    0.0000 N   0  0
    2.3960    1.1230    0.0000 C   0  0
   -0.5240    0.8160    0.0000 C   0  0
   -0.7790    1.6010    0.0000 O   0  0
   -1.0090    0.1490    0.0000 N   0  0
   -1.8340    0.1490    0.0000 C   0  0
   -2.2460    0.8630    0.0000 C   0  0
   -3.0720    0.8630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5 16  1  0
  6  7  2  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02356

> <Synonyms>
4-Imidazolmethylene-5-Imidazolone Chromophore

> <Origin>
Drug

> <PreferredName>
4-Imidazolmethylene-5-Imidazolone Chromophore

> <Canonical_Smiles>
NC(CO)C1N=C(Cc2c[nH]cn2)C(=O)N1CCO

> <MMDid>
36836

> <Molecular_Formula>
C11H17N5O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.13314

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    1.2800   -3.2830    0.0000 C   0  0
    0.5660   -2.8700    0.0000 O   0  0
    0.5660   -2.0450    0.0000 C   0  0
    1.2800   -1.6330    0.0000 O   0  0
    1.2800   -0.8080    0.0000 C   0  0
    1.9950   -0.3950    0.0000 C   0  0
    2.7090   -0.8080    0.0000 O   0  0
    0.5660   -0.3950    0.0000 C   0  0
    0.5660    0.4300    0.0000 O   0  0
   -0.1490   -0.8080    0.0000 C   0  0
   -0.8630   -0.3950    0.0000 O   0  0
   -0.8630    0.4300    0.0000 C   0  0
   -0.1490    0.8420    0.0000 O   0  0
   -0.1490    1.6670    0.0000 C   0  0
    0.5660    2.0800    0.0000 C   0  0
    1.2800    1.6670    0.0000 O   0  0
   -0.8630    2.0800    0.0000 C   0  0
   -0.8630    2.9050    0.0000 O   0  0
   -1.5780    1.6670    0.0000 C   0  0
   -2.2920    2.0800    0.0000 O   0  0
   -1.5780    0.8420    0.0000 C   0  0
   -2.2920    0.4300    0.0000 O   0  0
   -0.1490   -1.6330    0.0000 C   0  0
   -0.8630   -2.0450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 23  1  0
 11 12  1  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02357

> <Synonyms>
Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose

> <Origin>
Drug

> <PreferredName>
Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose

> <Canonical_Smiles>
COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <MMDid>
36837

> <Molecular_Formula>
C13H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.131865

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
    1.0600   -5.3490    0.0000 N   0  0
    1.0600   -4.5240    0.0000 C   0  0
    1.7750   -4.1120    0.0000 N   0  0
    1.7750   -3.2870    0.0000 C   0  0
    2.4890   -2.8740    0.0000 O   0  0
    1.0600   -2.8740    0.0000 C   0  0
    1.0600   -2.0490    0.0000 N   0  0
    0.3460   -3.2870    0.0000 C   0  0
   -0.3690   -2.8740    0.0000 N   0  0
   -0.3690   -2.0490    0.0000 C   0  0
    0.3460   -1.6370    0.0000 O   0  0
   -1.0830   -1.6370    0.0000 N   0  0
   -1.0830   -0.8120    0.0000 C   0  0
   -0.3690   -0.3990    0.0000 C   0  0
   -0.3690    0.4260    0.0000 C   0  0
   -1.0830    0.8380    0.0000 C   0  0
   -1.7980    0.4260    0.0000 C   0  0
   -1.7980   -0.3990    0.0000 C   0  0
   -1.0830    1.6630    0.0000 C   0  0
   -1.7980    2.0760    0.0000 O   0  0
   -0.3690    2.0760    0.0000 N   0  0
   -0.3690    2.9010    0.0000 C   0  0
    0.3460    3.3130    0.0000 C   0  0
    0.3460    4.1380    0.0000 C   0  0
    1.0600    4.5510    0.0000 C   0  0
    1.7750    4.1380    0.0000 O   0  0
    1.0600    5.3760    0.0000 O   0  0
   -1.0830    3.3130    0.0000 C   0  0
   -1.7980    2.9010    0.0000 O   0  0
   -1.0830    4.1380    0.0000 O   0  0
    0.3460   -4.1120    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 31  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 31  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02358

> <Synonyms>
LY374571

> <Origin>
Drug

> <PreferredName>
LY374571

> <Canonical_Smiles>
Nc1nc(O)c(N)c(NC(=O)Nc2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O)n1

> <MMDid>
36838

> <Molecular_Formula>
C17H19N7O7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.134598

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
   -1.0730   -3.7070    0.0000 C   0  0
   -0.5210   -3.0940    0.0000 C   0  0
   -0.7760   -2.3100    0.0000 C   0  0
   -0.2240   -1.6960    0.0000 C   0  0
   -0.4790   -0.9120    0.0000 N   0  0
    0.0060   -0.2440    0.0000 C   0  0
    0.8310   -0.2440    0.0000 C   0  0
    1.2440    0.4700    0.0000 C   0  0
    2.0680    0.4700    0.0000 C   0  0
    2.4810    1.1850    0.0000 C   0  0
    3.3060    1.1850    0.0000 O   0  0
    3.7180    0.4700    0.0000 C   0  0
    2.0680    1.8990    0.0000 C   0  0
    1.2440    1.8990    0.0000 C   0  0
    0.8310    1.1850    0.0000 C   0  0
    0.0060    1.1850    0.0000 O   0  0
   -0.4060    1.8990    0.0000 C   0  0
   -0.4790    0.4230    0.0000 N   0  0
   -1.2640    0.1680    0.0000 C   0  0
   -1.9780    0.5810    0.0000 C   0  0
   -1.9780    1.4060    0.0000 N   0  0
   -2.6920    0.1680    0.0000 N   0  0
   -2.6920   -0.6570    0.0000 C   0  0
   -1.9780   -1.0690    0.0000 N   0  0
   -1.2640   -0.6570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 18  2  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02359

> <Synonyms>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine

> <Canonical_Smiles>
CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13

> <MMDid>
36839

> <Molecular_Formula>
C18H23N5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.185175

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
   -0.3750    0.6570    0.0000 O   0  0
    0.4500    0.6570    0.0000 P   0  0
    1.2750    0.6570    0.0000 O   0  0
    0.4500    1.4820    0.0000 O   0  0
    0.4500   -0.1680    0.0000 C   0  0
   -0.2650   -0.5810    0.0000 C   0  0
   -0.2650   -1.4060    0.0000 O   0  0
   -0.9790   -0.1680    0.0000 C   0  0
   -0.9790    0.6570    0.0000 C   0  0
   -1.6940    1.0690    0.0000 C   0  0
   -2.4080    0.6570    0.0000 C   0  0
   -3.1220    1.0690    0.0000 C   0  0
   -3.8370    0.6570    0.0000 C   0  0
   -3.8370   -0.1680    0.0000 C   0  0
   -3.1220   -0.5810    0.0000 C   0  0
   -2.4080   -0.1680    0.0000 C   0  0
   -1.6940   -0.5810    0.0000 C   0  0
    1.1640   -0.5810    0.0000 C   0  0
    1.1640   -1.4060    0.0000 C   0  0
    1.8790   -1.8180    0.0000 C   0  0
    2.5930   -1.4060    0.0000 C   0  0
    2.5930   -0.5810    0.0000 C   0  0
    3.3080   -0.1680    0.0000 C   0  0
    3.3080    0.6570    0.0000 C   0  0
    2.5930    1.0690    0.0000 C   0  0
    1.8790    0.6570    0.0000 C   0  0
    1.8790   -0.1680    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 17  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 27  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02360

> <Synonyms>
Bis-Napthyl Beta-Ketophosphonic Acid

> <Origin>
Drug

> <PreferredName>
Bis-Napthyl Beta-Ketophosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)C(C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34

> <MMDid>
36840

> <Molecular_Formula>
C22H17O4P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.086447

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    2.3820    0.1830    0.0000 C   0  0
    1.6670   -0.2290    0.0000 S   0  0
    0.9530    0.1830    0.0000 S   0  0
    0.2380   -0.2290    0.0000 C   0  0
   -0.4760    0.1830    0.0000 C   0  0
   -0.4760    1.0080    0.0000 N   0  0
   -1.1910   -0.2290    0.0000 C   0  0
   -1.1910   -1.0540    0.0000 O   0  0
   -1.9050    0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02361

> <Synonyms>
S-Methyl Thiocysteine Group

> <Origin>
Drug

> <PreferredName>
S-Methyl Thiocysteine Group

> <Canonical_Smiles>
CSSCC(N)C(=O)O

> <MMDid>
36841

> <Molecular_Formula>
C4H9NO2S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.007471

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    1.2330   -3.8460    0.0000 N   0  0
    1.2330   -3.0210    0.0000 C   0  0
    1.9470   -2.6080    0.0000 N   0  0
    1.9470   -1.7830    0.0000 C   0  0
    1.2330   -1.3710    0.0000 N   0  0
    0.5180   -1.7830    0.0000 C   0  0
   -0.2660   -1.5280    0.0000 N   0  0
   -0.7510   -2.1960    0.0000 C   0  0
   -0.2660   -2.8630    0.0000 N   0  0
    0.5180   -2.6080    0.0000 C   0  0
   -0.5210   -0.7440    0.0000 C   0  0
   -0.0360   -0.0760    0.0000 O   0  0
   -0.5210    0.5910    0.0000 C   0  0
   -0.2660    1.3760    0.0000 C   0  0
    0.5410    1.5470    0.0000 O   0  0
    0.7960    2.3320    0.0000 P   0  0
    0.0110    2.5870    0.0000 O   0  0
    1.5800    2.0770    0.0000 O   0  0
    1.0510    3.1160    0.0000 O   0  0
    1.8580    3.2880    0.0000 P   0  0
    1.6860    4.0950    0.0000 O   0  0
    2.0290    2.4810    0.0000 O   0  0
    2.6650    3.4600    0.0000 O   0  0
   -1.3060    0.3360    0.0000 C   0  0
   -1.9730    0.8210    0.0000 O   0  0
   -1.3060   -0.4890    0.0000 C   0  0
   -1.9730   -0.9740    0.0000 O   0  0
   -2.7270   -0.6380    0.0000 P   0  0
   -3.0620   -1.3920    0.0000 O   0  0
   -2.3910    0.1160    0.0000 O   0  0
   -3.4800   -0.3030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 26  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02363

> <Synonyms>
2'-Monophosphoadenosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
2'-Monophosphoadenosine-5'-Diphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3OP(=O)(O)O

> <MMDid>
36842

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    2.9360   -0.1920    0.0000 C   0  0
    2.1700   -0.4980    0.0000 C   0  0
    1.5210    0.0120    0.0000 O   0  0
    0.7550   -0.2940    0.0000 P   0  0
    1.0620   -1.0600    0.0000 O   0  0
    0.4490    0.4720    0.0000 O   0  0
    0.9600    1.1200    0.0000 C   0  0
    0.6530    1.8860    0.0000 C   0  0
   -0.0110   -0.6000    0.0000 O   0  0
   -0.6590   -0.0900    0.0000 C   0  0
   -1.4250   -0.3960    0.0000 C   0  0
   -1.5430   -1.2130    0.0000 N   0  0
   -2.0730    0.1140    0.0000 C   0  0
   -1.9550    0.9310    0.0000 O   0  0
   -2.8390   -0.1920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02364

> <Synonyms>
2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid

> <Canonical_Smiles>
CCOP(=O)(OCC)OCC(N)C(=O)O

> <MMDid>
36843

> <Molecular_Formula>
C7H16NO6P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.071526

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    4.1590    0.8830    0.0000 N   0  0
    3.4440    1.2950    0.0000 C   0  0
    3.4440    2.1200    0.0000 N   0  3
    2.7300    0.8830    0.0000 C   0  0
    2.0150    1.2950    0.0000 C   0  0
    1.3010    0.8830    0.0000 C   0  0
    0.5160    1.1380    0.0000 N   0  0
    0.0310    0.4700    0.0000 C   0  0
    0.5160   -0.1970    0.0000 N   0  0
    1.3010    0.0580    0.0000 C   0  0
    2.0150   -0.3550    0.0000 C   0  0
    2.7300    0.0580    0.0000 C   0  0
    3.4440   -0.3550    0.0000 Cl  0  0
   -0.7940    0.4700    0.0000 C   0  0
   -1.2060    1.1850    0.0000 C   0  0
   -2.0310    1.1850    0.0000 C   0  0
   -2.4440    0.4700    0.0000 C   0  0
   -2.0310   -0.2440    0.0000 C   0  0
   -1.2060   -0.2440    0.0000 C   0  0
   -0.7940   -0.9590    0.0000 O   0  5
   -2.4440   -0.9590    0.0000 C   0  0
   -3.2690   -0.9590    0.0000 C   0  0
   -3.6810   -1.6730    0.0000 C   0  0
   -3.2690   -2.3880    0.0000 C   0  0
   -2.4440   -2.3880    0.0000 C   0  0
   -2.0310   -1.6730    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  CHG  2   3   1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02366

> <Synonyms>
CRA_10762

> <Origin>
Drug

> <PreferredName>
CRA_10762

> <Canonical_Smiles>
NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4

> <MMDid>
36844

> <Molecular_Formula>
C20H15ClN4O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.09343871

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
   -0.5150   -5.6460    0.0000 C   0  0
   -0.2600   -4.8610    0.0000 C   0  0
   -0.8120   -4.2480    0.0000 C   0  0
   -0.5580   -3.4630    0.0000 C   0  0
   -1.1100   -2.8500    0.0000 O   0  0
   -0.8550   -2.0660    0.0000 C   0  0
   -0.0480   -1.8940    0.0000 C   0  0
    0.2070   -1.1090    0.0000 C   0  0
   -0.3450   -0.4960    0.0000 C   0  0
   -1.1520   -0.6680    0.0000 C   0  0
   -1.4070   -1.4520    0.0000 C   0  0
   -0.0900    0.2880    0.0000 S   0  0
    0.6950    0.0330    0.0000 O   0  0
   -0.8740    0.5430    0.0000 O   0  0
    0.1650    1.0730    0.0000 N   0  0
    0.9500    1.3280    0.0000 C   0  0
    0.9500    2.1530    0.0000 C   0  0
    0.1650    2.4080    0.0000 C   0  0
   -0.3200    1.7400    0.0000 C   0  0
   -1.1450    1.7400    0.0000 C   0  0
   -1.5570    1.0260    0.0000 O   0  0
   -1.5570    2.4550    0.0000 N   0  0
   -2.3820    2.4550    0.0000 O   0  0
    1.6170    2.6380    0.0000 N   0  0
    2.3710    2.3020    0.0000 S   0  0
    2.7060    3.0560    0.0000 C   0  0
    2.0350    1.5480    0.0000 O   0  0
    3.1250    1.9670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 17 24  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02367

> <Synonyms>
(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine

> <Origin>
Drug

> <PreferredName>
(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine

> <Canonical_Smiles>
CCCCOc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C

> <MMDid>
36845

> <Molecular_Formula>
C16H25N3O7S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.113394

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
    0.7780    0.6930    0.0000 C   0  0
    0.9450   -0.1150    0.0000 N   0  0
    0.3290   -0.6640    0.0000 C   0  0
   -0.4540   -0.4040    0.0000 C   0  0
   -1.0700   -0.9530    0.0000 O   0  0
   -1.8530   -0.6940    0.0000 P   0  0
   -2.1120   -1.4770    0.0000 O   0  0
   -1.5940    0.0890    0.0000 O   0  5
   -2.6360   -0.4350    0.0000 O   0  0
   -2.8040    0.3730    0.0000 P   0  0
   -3.6120    0.2060    0.0000 O   0  0
   -1.9960    0.5400    0.0000 O   0  5
   -2.9710    1.1810    0.0000 O   0  5
    1.7290   -0.3740    0.0000 C   0  0
    2.3450    0.1750    0.0000 C   0  0
    3.1280   -0.0840    0.0000 C   0  0
    3.7440    0.4650    0.0000 C   0  0
    3.5770    1.2730    0.0000 C   0  0
    4.5270    0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
M  CHG  3   8  -1  12  -1  13  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02369

> <Synonyms>
3-Aza-2,3-Dihydrogeranyl Diphosphate

> <Origin>
Drug

> <PreferredName>
3-Aza-2,3-Dihydrogeranyl Diphosphate

> <Canonical_Smiles>
CN(CCOP(=O)([O-])OP(=O)([O-])[O-])CCC=C(C)C

> <MMDid>
36846

> <Molecular_Formula>
C9H18NO7P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
314.054206

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   -2.1430   -1.0180    0.0000 C   0  0
   -2.1430   -0.1920    0.0000 C   0  0
   -1.4290    0.2200    0.0000 N   0  0
   -0.7140   -0.1920    0.0000 C   0  0
    0.0000    0.2200    0.0000 C   0  0
    0.7140   -0.1920    0.0000 C   0  0
    1.4290    0.2200    0.0000 C   0  0
    2.1430   -0.1920    0.0000 C   0  0
    2.1430   -1.0180    0.0000 N   0  0
    2.8580    0.2200    0.0000 C   0  0
    2.8580    1.0450    0.0000 O   0  0
    3.5720   -0.1920    0.0000 O   0  0
   -2.8580    0.2200    0.0000 C   0  0
   -2.8580    1.0450    0.0000 O   0  0
   -3.5720   -0.1920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02370

> <Synonyms>
Nz-(1-Carboxyethyl)-Lysine

> <Origin>
Drug

> <PreferredName>
Nz-(1-Carboxyethyl)-Lysine

> <Canonical_Smiles>
CC(NCCCCC(N)C(=O)O)C(=O)O

> <MMDid>
36847

> <Molecular_Formula>
C9H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.126658

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.7420    0.0000 C   0  0
    0.1590   -0.9170    0.0000 C   0  0
    0.8730   -0.5040    0.0000 N   0  0
    0.8730    0.3210    0.0000 C   0  0
    0.1590    0.7330    0.0000 C   0  0
    0.1590    1.5580    0.0000 C   0  0
   -0.5560    0.3210    0.0000 C   0  0
   -1.2700    0.7330    0.0000 N   0  0
   -0.5560   -0.5040    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02372

> <Synonyms>
2,5-Dimethylpyrimidin-4-Amine

> <Origin>
Drug

> <PreferredName>
2,5-Dimethylpyrimidin-4-Amine

> <Canonical_Smiles>
Cc1ncc(C)c(N)n1

> <MMDid>
36848

> <Molecular_Formula>
C6H9N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.079647

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    1.0840   -3.3630    0.0000 N   0  0
    1.0840   -2.5380    0.0000 C   0  0
    1.7990   -2.1250    0.0000 N   0  0
    1.7990   -1.3000    0.0000 C   0  0
    1.0840   -0.8880    0.0000 N   0  0
    0.3700   -1.3000    0.0000 C   0  0
   -0.4150   -1.0460    0.0000 N   0  0
   -0.9000   -1.7130    0.0000 C   0  0
   -0.4150   -2.3800    0.0000 N   0  0
    0.3700   -2.1250    0.0000 C   0  0
   -0.6700   -0.2610    0.0000 C   0  0
   -0.1850    0.4070    0.0000 O   0  0
   -0.6700    1.0740    0.0000 C   0  0
   -0.4150    1.8590    0.0000 C   0  0
    0.3920    2.0300    0.0000 O   0  0
    0.6470    2.8150    0.0000 W   0  5
   -0.1380    3.0700    0.0000 O   0  0
    1.4320    2.5600    0.0000 O   0  0
    0.9020    3.5990    0.0000 O   0  3
   -1.4550    0.8190    0.0000 C   0  0
   -2.1220    1.3040    0.0000 O   0  0
   -1.4550   -0.0060    0.0000 C   0  0
   -2.1220   -0.4910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  CHG  2  16  -1  19   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02373

> <Synonyms>
Adenosine Monotungstate

> <Origin>
Drug

> <PreferredName>
Adenosine Monotungstate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO[W-](O)(O)[OH2+])C(O)C3O

> <MMDid>
36849

> <Molecular_Formula>
C10H16N5O7W

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.051681

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
    1.6060    0.9620    0.0000 O   0  0
    0.8920    0.5500    0.0000 C   0  0
    0.1770    0.9620    0.0000 C   0  0
   -0.5370    0.5500    0.0000 N   0  0
   -1.3220    0.8050    0.0000 C   0  0
   -1.8070    0.1380    0.0000 C   0  0
   -1.3220   -0.5300    0.0000 N   0  0
   -0.5370   -0.2750    0.0000 C   0  0
    0.1770   -0.6880    0.0000 C   0  0
    0.1770   -1.5120    0.0000 O   0  0
    0.8920   -0.2750    0.0000 C   0  0
    1.6060   -0.6880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02374

> <Synonyms>
Xylose-Derived Imidazole

> <Origin>
Drug

> <PreferredName>
Xylose-Derived Imidazole

> <Canonical_Smiles>
OC1Cn2ccnc2C(O)C1O

> <MMDid>
36850

> <Molecular_Formula>
C7H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.069143

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    0.6050   -1.9990    0.0000 O   0  0
   -0.1100   -1.5860    0.0000 C   0  0
   -0.1100   -0.7620    0.0000 C   0  0
    0.6050   -0.3490    0.0000 N   0  0
    0.6050    0.4760    0.0000 C   0  0
    1.3190    0.8880    0.0000 N   0  0
    2.0340    0.4760    0.0000 O   0  0
   -0.1100    0.8880    0.0000 C   0  0
   -0.1100    1.7140    0.0000 O   0  0
   -0.8240    0.4760    0.0000 C   0  0
   -1.5390    0.8880    0.0000 O   0  0
   -0.8240   -0.3490    0.0000 C   0  0
   -1.5390   -0.7620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02376
DB02525

> <Synonyms>
D-Gluconhydroximo-1,5-Lactam
D-Galactohydroximo-1,5-Lactam

> <Origin>
Drug
Drug

> <PreferredName>
D-Gluconhydroximo-1,5-Lactam

> <Canonical_Smiles>
OCC1N\C(=N/O)\C(O)C(O)C1O

> <MMDid>
36851

> <Molecular_Formula>
C6H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.074623

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.7520    0.9000    0.0000 N   0  0
    1.0380    0.4880    0.0000 C   0  0
    0.3230    0.9000    0.0000 N   0  0
   -0.3910    0.4880    0.0000 C   0  0
   -1.1760    0.7420    0.0000 N   0  0
   -1.6610    0.0750    0.0000 C   0  0
   -1.1760   -0.5920    0.0000 N   0  0
   -0.3910   -0.3380    0.0000 C   0  0
    0.3230   -0.7500    0.0000 C   0  0
    0.3230   -1.5750    0.0000 O   0  0
    1.0380   -0.3380    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02377

> <Synonyms>
Guanine

> <Origin>
Drug

> <PreferredName>
Guanine

> <Canonical_Smiles>
NC1=Nc2nc[nH]c2C(=O)N1

> <MMDid>
36852

> <Molecular_Formula>
C5H5N5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.04941

$$$$

  SciTegic01210910592D

 52 53  0  0  1  0            999 V2000
    1.7450   -0.5790    0.0000 C   0  0
    1.7410    0.2150    0.0000 C   0  0
    2.5390    0.4230    0.0000 C   0  0
    0.9390    0.4220    0.0000 C   0  0
    0.2650   -0.0570    0.0000 C   0  0
    0.3300   -0.8760    0.0000 N   0  0
    1.0160   -1.3430    0.0000 C   0  0
    1.8530   -1.4210    0.0000 O   0  0
    0.9690   -2.1180    0.0000 C   0  0
    0.1750   -2.2610    0.0000 C   0  0
   -0.4910   -2.7160    0.0000 C   0  0
   -1.0690   -2.1180    0.0000 O   0  0
   -0.9460   -3.3930    0.0000 N   0  0
   -1.1110   -4.2000    0.0000 C   0  0
   -0.9540   -5.0120    0.0000 C   0  0
   -0.4950   -5.7040    0.0000 C   0  0
    0.1960   -6.1670    0.0000 C   0  0
    1.0110   -6.3270    0.0000 C   0  0
    1.8240   -6.1610    0.0000 C   0  0
    2.5100   -5.6970    0.0000 O   0  0
    2.9620   -5.0100    0.0000 C   0  0
    3.7270   -5.3230    0.0000 O   0  0
    3.1190   -4.2060    0.0000 N   0  0
    2.9600   -3.4050    0.0000 C   0  0
    3.7370   -3.0810    0.0000 C   0  0
    4.0160   -2.3050    0.0000 C   0  0
    4.3920   -3.5830    0.0000 C   0  0
    2.5060   -2.7270    0.0000 C   0  0
    2.9490   -2.0220    0.0000 O   0  0
    1.7910   -2.3080    0.0000 N   0  0
   -0.4220    0.3930    0.0000 C   0  0
   -1.1330   -0.0210    0.0000 O   0  0
   -0.4150    1.2160    0.0000 C   0  0
   -1.1320    1.6190    0.0000 C   0  0
   -1.8510    1.2140    0.0000 C   0  0
   -1.1550    2.4420    0.0000 C   0  0
   -0.3800    2.7160    0.0000 O   0  0
   -1.8580    2.8680    0.0000 N   0  0
   -1.8570    3.6900    0.0000 C   0  0
   -1.1550    4.1180    0.0000 C   0  0
   -0.3800    3.8420    0.0000 C   0  0
   -1.1320    4.9420    0.0000 C   0  0
   -2.5660    4.1070    0.0000 C   0  0
   -3.2770    3.6910    0.0000 O   0  0
   -2.5610    4.9300    0.0000 N   0  0
   -3.2760    5.3420    0.0000 C   0  0
   -3.2760    6.1670    0.0000 C   0  0
   -2.5610    6.5790    0.0000 C   0  0
   -2.5610    7.4040    0.0000 C   0  0
   -3.2760    7.8170    0.0000 C   0  0
   -3.9900    7.4040    0.0000 C   0  0
   -3.9900    6.5790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 31  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 28  1  0
 25 26  1  0
 25 27  1  0
 28 29  2  0
 28 30  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 43  1  0
 40 41  1  0
 40 42  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 52  2  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02378

> <Synonyms>
MMI-175

> <Origin>
Drug

> <PreferredName>
MMI-175

> <Canonical_Smiles>
CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc2ccccc2

> <MMDid>
36853

> <Molecular_Formula>
C38H62N6O8

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.462914

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   -1.2500   -0.9280    0.0000 N   0  0
   -1.2500   -0.1030    0.0000 C   0  0
   -0.5360    0.3090    0.0000 C   0  0
    0.1790   -0.1030    0.0000 C   0  0
    0.8930    0.3090    0.0000 N   0  0
    1.6080   -0.1030    0.0000 C   0  0
    1.6080   -0.9280    0.0000 N   0  0
    2.3220    0.3090    0.0000 N   0  0
    3.0360   -0.1030    0.0000 O   0  0
   -1.9650    0.3090    0.0000 C   0  0
   -1.9650    1.1340    0.0000 O   0  0
   -2.6790   -0.1030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02381

> <Synonyms>
Nor-N-Omega-Hydroxy-L-Arginine

> <Origin>
Drug

> <PreferredName>
Nor-N-Omega-Hydroxy-L-Arginine

> <Canonical_Smiles>
NC(CCNC(=N)NO)C(=O)O

> <MMDid>
36854

> <Molecular_Formula>
C5H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.090941

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -0.5600   -2.3340    0.0000 O   0  0
   -0.3050   -1.5500    0.0000 C   0  0
    0.4800   -1.2950    0.0000 C   0  0
    1.1470   -1.7800    0.0000 O   0  0
    0.4800   -0.4700    0.0000 C   0  0
   -0.3050   -0.2150    0.0000 O   0  0
   -0.7900   -0.8820    0.0000 C   0  0
   -1.6150   -0.8820    0.0000 C   0  0
   -2.0270   -0.1680    0.0000 O   0  0
   -2.8520   -0.1680    0.0000 P   0  0
   -2.8520   -0.9930    0.0000 O   0  0
   -2.8520    0.6570    0.0000 O   0  0
   -3.6770   -0.1680    0.0000 O   0  5
    1.1470    0.0150    0.0000 N   0  3
    1.9010   -0.3200    0.0000 C   0  0
    2.5680    0.1650    0.0000 C   0  0
    2.4820    0.9850    0.0000 C   0  0
    1.7280    1.3210    0.0000 C   0  0
    1.0610    0.8360    0.0000 C   0  0
    1.6420    2.1410    0.0000 C   0  0
    0.8880    2.4770    0.0000 O   0  0
    2.3100    2.6260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  2  13  -1  14   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02382

> <Synonyms>
Namn

> <Origin>
Drug

> <PreferredName>
Namn

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)[O-])[n+]2cccc(c2)C(=O)O

> <MMDid>
36855

> <Molecular_Formula>
C11H14NO9P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.040621

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -0.3300   -2.6650    0.0000 O   0  0
   -0.3300   -1.8400    0.0000 C   0  0
    0.3850   -1.4280    0.0000 C   0  0
    0.3850   -0.6030    0.0000 C   0  0
   -0.3300   -0.1900    0.0000 C   0  0
   -1.0440   -0.6030    0.0000 C   0  0
   -1.0440   -1.4280    0.0000 C   0  0
   -0.3300    0.6350    0.0000 C   0  0
    0.3850    1.0470    0.0000 C   0  0
    1.0990    0.6350    0.0000 F   0  0
    0.3850    1.8720    0.0000 C   0  0
   -0.3300    2.2850    0.0000 O   0  5
    1.0990    2.2850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02384

> <Synonyms>
(E)-2-Fluoro-P-Hydroxycinnamate

> <Origin>
Drug

> <PreferredName>
(E)-2-Fluoro-P-Hydroxycinnamate

> <Canonical_Smiles>
Oc1ccc(\C=C(/F)\C(=O)[O-])cc1

> <MMDid>
36856

> <Molecular_Formula>
C9H6FO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
181.0295492

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    1.3150    0.8030    0.0000 C   0  0
    1.2210   -0.0160    0.0000 C   0  0
    1.8830   -0.5080    0.0000 C   0  0
    0.4640   -0.3440    0.0000 C   0  0
   -0.1990    0.1480    0.0000 C   0  0
   -0.1040    0.9670    0.0000 N   0  0
   -0.9560   -0.1800    0.0000 P   0  0
   -0.6280   -0.9370    0.0000 O   0  0
   -1.2840    0.5770    0.0000 O   0  0
   -1.7130   -0.5080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02386

> <Synonyms>
Leucine Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
Leucine Phosphonic Acid

> <Canonical_Smiles>
CC(C)CC(N)P(=O)(O)O

> <MMDid>
36857

> <Molecular_Formula>
C5H14NO3P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.071131

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.2090   -0.5710    0.0000 N   0  0
    0.4950   -0.9840    0.0000 C   0  0
   -0.2200   -0.5710    0.0000 C   0  0
   -0.2200    0.2540    0.0000 C   0  0
    0.4950    0.6660    0.0000 C   0  0
    0.4950    1.4910    0.0000 C   0  0
   -0.2200    1.9040    0.0000 C   0  0
   -0.9340    1.4910    0.0000 C   0  0
   -1.6490    1.9040    0.0000 O   0  0
   -0.9340    0.6660    0.0000 C   0  0
    0.4950   -1.8090    0.0000 C   0  0
   -0.2200   -2.2210    0.0000 O   0  0
    1.2090   -2.2210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02387
DB03552

> <Synonyms>
3-Hydroxyphenylalanine
Meta-Tyrosine

> <Origin>
Drug
Drug

> <PreferredName>
3-Hydroxyphenylalanine

> <Canonical_Smiles>
NC(Cc1cccc(O)c1)C(=O)O

> <MMDid>
36858

> <Molecular_Formula>
C9H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.073894

$$$$

  SciTegic01210910592D

 35 39  0  0  0  0            999 V2000
    1.0640   -2.7110    0.0000 C   0  0
    1.3180   -1.9260    0.0000 C   0  0
    0.7660   -1.3130    0.0000 C   0  0
    1.0210   -0.5290    0.0000 N   0  0
    1.8060   -0.2740    0.0000 C   0  0
    1.8060    0.5510    0.0000 N   0  0
    1.0210    0.8060    0.0000 C   0  0
    0.7660    1.5910    0.0000 C   0  0
    1.3180    2.2040    0.0000 C   0  0
    1.0640    2.9890    0.0000 C   0  0
    0.2560    3.1600    0.0000 C   0  0
    0.0020    3.9450    0.0000 Cl  0  0
   -0.2960    2.5470    0.0000 C   0  0
   -1.1020    2.7180    0.0000 Cl  0  0
   -0.0410    1.7620    0.0000 C   0  0
    0.5360    0.1390    0.0000 C   0  0
   -0.2890    0.1390    0.0000 C   0  0
   -0.7010    0.8530    0.0000 C   0  0
   -1.5260    0.8530    0.0000 C   0  0
   -1.9390    0.1390    0.0000 N   0  0
   -1.5260   -0.5760    0.0000 C   0  0
   -1.9390   -1.2900    0.0000 N   0  0
   -2.7640   -1.2900    0.0000 C   0  0
   -3.1760   -0.5760    0.0000 C   0  0
   -4.0010   -0.5760    0.0000 C   0  0
   -4.4140   -1.2900    0.0000 C   0  0
   -4.0010   -2.0050    0.0000 C   0  0
   -3.1760   -2.0050    0.0000 C   0  0
   -0.7010   -0.5760    0.0000 N   0  0
    2.4730   -0.7590    0.0000 C   0  0
    2.3870   -1.5790    0.0000 C   0  0
    3.0550   -2.0640    0.0000 C   0  0
    3.8080   -1.7280    0.0000 N   0  0
    3.8940   -0.9080    0.0000 C   0  0
    3.2270   -0.4230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 16  1  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 17 29  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02388

> <Synonyms>
Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

> <Origin>
Drug

> <PreferredName>
Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

> <Canonical_Smiles>
CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5

> <MMDid>
36859

> <Molecular_Formula>
C27H34Cl2N6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.22219942

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    1.4590   -3.4890    0.0000 C   0  0
    2.1730   -3.0770    0.0000 N   0  3
    2.8880   -3.4890    0.0000 C   0  0
    2.1730   -2.2520    0.0000 C   0  0
    1.4590   -1.8390    0.0000 C   0  0
    1.4590   -1.0140    0.0000 N   0  0
    0.7440   -0.6020    0.0000 C   0  0
    0.0300   -1.0140    0.0000 O   0  0
    0.7440    0.2230    0.0000 C   0  0
    1.4590    0.6360    0.0000 C   0  0
    1.4590    1.4610    0.0000 C   0  0
    0.7440    1.8730    0.0000 C   0  0
    0.0300    1.4610    0.0000 C   0  0
   -0.6850    1.8730    0.0000 C   0  0
   -0.6850    2.6980    0.0000 N   0  0
   -1.3990    1.4610    0.0000 C   0  0
   -2.1140    1.8730    0.0000 C   0  0
   -2.8280    1.4610    0.0000 C   0  0
   -2.8280    0.6360    0.0000 C   0  0
   -2.1140    0.2230    0.0000 C   0  0
   -2.1140   -0.6020    0.0000 Br  0  0
   -1.3990    0.6360    0.0000 C   0  0
   -0.6850    0.2230    0.0000 N   0  3
    0.0300    0.6360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 24  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 22  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
M  CHG  2   2   1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02390

> <Synonyms>
5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide

> <Origin>
Drug

> <PreferredName>
5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide

> <Canonical_Smiles>
C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12

> <MMDid>
36860

> <Molecular_Formula>
C18H21BrN4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
388.0909716

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    3.1150    1.8720    0.0000 N   0  0
    2.4000    1.4600    0.0000 C   0  0
    1.6860    1.8720    0.0000 N   0  0
    0.9710    1.4600    0.0000 C   0  0
    0.1860    1.7140    0.0000 N   0  0
   -0.2980    1.0470    0.0000 C   0  0
    0.1860    0.3800    0.0000 N   0  0
   -0.0680   -0.4050    0.0000 C   0  0
   -0.8750   -0.5770    0.0000 C   0  0
   -1.1300   -1.3610    0.0000 N   0  0
   -1.9370   -1.5330    0.0000 C   0  0
   -2.4890   -0.9200    0.0000 C   0  0
   -3.2960   -1.0910    0.0000 O   0  0
   -2.1920   -2.3170    0.0000 C   0  0
   -2.9990   -2.4890    0.0000 O   0  0
    0.9710    0.6340    0.0000 C   0  0
    1.6860    0.2220    0.0000 C   0  0
    1.6860   -0.6030    0.0000 O   0  0
    2.4000    0.6340    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02391

> <Synonyms>
2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One

> <Origin>
Drug

> <PreferredName>
2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One

> <Canonical_Smiles>
NC1=Nc2ncn(CCNC(CO)CO)c2C(=O)N1

> <MMDid>
36861

> <Molecular_Formula>
C10H16N6O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.128389

$$$$

  SciTegic01210910592D

 17 19  0  0  1  0            999 V2000
    0.9700   -3.2020    0.0000 O   0  0
    0.4180   -2.5890    0.0000 C   0  0
    0.6720   -1.8040    0.0000 C   0  0
    1.4570   -1.5490    0.0000 C   0  0
    1.4570   -0.7240    0.0000 C   0  0
    0.6720   -0.4700    0.0000 C   0  0
    0.1880   -1.1370    0.0000 O   0  0
    0.4180    0.3150    0.0000 N   0  0
    0.9020    0.9830    0.0000 C   0  0
    0.4180    1.6500    0.0000 N   0  0
   -0.3670    1.3950    0.0000 C   0  0
   -1.0820    1.8080    0.0000 C   0  0
   -1.0820    2.6330    0.0000 O   0  0
   -1.7960    1.3950    0.0000 N   0  0
   -1.7960    0.5700    0.0000 C   0  0
   -1.0820    0.1580    0.0000 N   0  0
   -0.3670    0.5700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02392

> <Synonyms>
2'3'-Dideoxyinosine

> <Origin>
Drug

> <PreferredName>
2'3'-Dideoxyinosine

> <Canonical_Smiles>
OCC1CCC(O1)n2cnc3C(=O)NC=Nc23

> <MMDid>
36862

> <Molecular_Formula>
C10H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.090941

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    0.1170   -1.6860    0.0000 O   0  0
    0.2140   -0.8660    0.0000 C   0  0
    0.9340   -0.4630    0.0000 C   0  0
    1.6830   -0.8080    0.0000 O   0  0
    0.7730    0.3460    0.0000 C   0  0
    1.3330    0.9520    0.0000 C   0  0
    2.1380    0.7700    0.0000 P   0  0
    2.3200    1.5750    0.0000 O   0  0
    1.9560   -0.0350    0.0000 O   0  0
    2.9420    0.5880    0.0000 O   0  0
   -0.0460    0.4430    0.0000 O   0  0
   -0.3920   -0.3060    0.0000 C   0  0
   -1.2010   -0.4670    0.0000 C   0  0
   -1.7450    0.1530    0.0000 O   0  0
   -2.5540   -0.0080    0.0000 P   0  0
   -2.3930   -0.8170    0.0000 O   0  0
   -2.7150    0.8010    0.0000 O   0  0
   -3.3630   -0.1690    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02393

> <Synonyms>
D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate

> <Origin>
Drug

> <PreferredName>
D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate

> <Canonical_Smiles>
OC1C(O)C(CP(=O)(O)O)OC1COP(=O)(O)O

> <MMDid>
36863

> <Molecular_Formula>
C6H14O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.006224

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
   -1.3690    1.2720    0.0000 O   0  0
   -0.6550    0.8590    0.0000 C   0  0
   -0.6550    0.0340    0.0000 C   0  0
   -1.3690   -0.3780    0.0000 O   0  0
   -0.6550   -0.7910    0.0000 C   0  0
    0.0600   -1.2030    0.0000 C   0  0
    0.7740   -0.7910    0.0000 C   0  0
    1.4880   -1.2030    0.0000 O   0  0
    0.7740    0.0340    0.0000 C   0  0
    1.4880    0.4470    0.0000 O   0  0
    0.0600    0.4470    0.0000 C   0  0
    0.0600    1.2720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02394

> <Synonyms>
Oxiranpseudoglucose

> <Origin>
Drug

> <PreferredName>
Oxiranpseudoglucose

> <Canonical_Smiles>
OCC12OC1CC(O)C(O)C2O

> <MMDid>
36864

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    0.7990   -1.5450    0.0000 C   0  0
    0.5440   -0.7600    0.0000 N   0  0
    1.0290   -0.0930    0.0000 C   0  0
    1.8540   -0.0930    0.0000 C   0  0
    2.2660   -0.8080    0.0000 C   0  0
    3.0910   -0.8080    0.0000 C   0  0
    3.5040   -1.5220    0.0000 O   0  0
    0.5440    0.5740    0.0000 C   0  0
    0.7990    1.3590    0.0000 C   0  0
    1.6060    1.5300    0.0000 O   0  0
   -0.2410    0.3190    0.0000 C   0  0
   -0.9550    0.7320    0.0000 C   0  0
   -0.9550    1.5570    0.0000 O   0  0
   -1.6700    0.3190    0.0000 C   0  0
   -1.6700   -0.5060    0.0000 C   0  0
   -0.9550   -0.9180    0.0000 C   0  0
   -0.9550   -1.7430    0.0000 O   0  0
   -0.2410   -0.5060    0.0000 C   0  0
   -2.3840    0.7320    0.0000 N   0  0
   -2.7970    1.4460    0.0000 C   0  0
   -3.2090    0.7320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  3  8  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 18  2  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02395

> <Synonyms>
3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol

> <Origin>
Drug

> <PreferredName>
3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol

> <Canonical_Smiles>
Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3

> <MMDid>
36865

> <Molecular_Formula>
C15H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.126658

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   -1.0720   -0.2060    0.0000 C   0  0
   -0.3570    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 N   0  0
    1.0720    0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02396

> <Synonyms>
Methylethylamine

> <Origin>
Drug

> <PreferredName>
Methylethylamine

> <Canonical_Smiles>
CCNC

> <MMDid>
36866

> <Molecular_Formula>
C3H9N

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.073499

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
   -0.4760   -1.2180    0.0000 C   0  0
    0.2380   -1.6300    0.0000 C   0  0
    0.2380   -2.4550    0.0000 O   0  0
    0.9530   -1.2180    0.0000 N   0  0
    0.9530   -0.3930    0.0000 C   0  0
    1.6670    0.0200    0.0000 C   0  0
    2.3820   -0.3930    0.0000 O   0  0
    1.6670    0.8450    0.0000 C   0  0
    2.3820    1.2570    0.0000 O   0  0
    0.9530    1.2570    0.0000 C   0  0
    0.9530    2.0820    0.0000 C   0  0
    1.6670    2.4950    0.0000 O   0  0
    0.2380    0.8450    0.0000 O   0  0
    0.2380    0.0200    0.0000 C   0  0
   -0.4760   -0.3930    0.0000 O   0  0
   -1.1910    0.0200    0.0000 C   0  0
   -1.9050   -0.3930    0.0000 C   0  0
   -1.9050   -1.2180    0.0000 N   0  0
   -2.6200    0.0200    0.0000 C   0  0
   -2.6200    0.8450    0.0000 O   0  0
   -3.3340   -0.3930    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02397

> <Synonyms>
O-(2-Acetamido-2-Deoxy-Alpha-D-Galactopyranosyl)-L-Serine

> <Origin>
Drug

> <PreferredName>
O-(2-Acetamido-2-Deoxy-Alpha-D-Galactopyranosyl)-L-Serine

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OCC(N)C(=O)O

> <MMDid>
36867

> <Molecular_Formula>
C11H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.121968

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    4.3760   -2.0110    0.0000 N   0  0
    3.6620   -2.4230    0.0000 C   0  0
    2.9470   -2.0110    0.0000 C   0  0
    2.9470   -1.1860    0.0000 C   0  0
    2.2330   -0.7730    0.0000 C   0  0
    1.5180   -1.1860    0.0000 C   0  0
    0.8040   -0.7730    0.0000 N   0  0
    0.8040    0.0520    0.0000 C   0  0
    1.5180    0.4640    0.0000 O   0  0
    0.0890    0.4640    0.0000 C   0  0
    0.0890    1.2890    0.0000 C   0  0
   -0.6250    1.7020    0.0000 C   0  0
   -1.3400    1.2890    0.0000 C   0  0
   -2.0540    1.7020    0.0000 C   0  0
   -2.7690    1.2890    0.0000 C   0  0
   -2.7690    0.4640    0.0000 C   0  0
   -2.0540    0.0520    0.0000 C   0  0
   -1.3400    0.4640    0.0000 C   0  0
   -0.6250    0.0520    0.0000 C   0  0
   -3.4830    1.7020    0.0000 C   0  0
   -4.1980    1.2890    0.0000 N   0  0
   -3.4830    2.5270    0.0000 N   0  0
    1.5180   -2.0110    0.0000 C   0  0
    2.2330   -2.4230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 24  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 23  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 19  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02398

> <Synonyms>
6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Origin>
Drug

> <PreferredName>
6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Canonical_Smiles>
NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1

> <MMDid>
36868

> <Molecular_Formula>
C19H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.148061

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -1.2990   -1.0500    0.0000 C   0  0
   -1.2990   -0.2250    0.0000 C   0  0
   -2.0140    0.1880    0.0000 O   0  0
   -0.5850    0.1880    0.0000 C   0  0
   -0.5850    1.0120    0.0000 O   0  0
    0.1300   -0.2250    0.0000 C   0  0
    0.1300   -1.0500    0.0000 O   0  0
    0.8440    0.1880    0.0000 C   0  0
    0.8440    1.0120    0.0000 O   0  0
    1.5590   -0.2250    0.0000 C   0  0
    2.2730    0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02399
DB03815

> <Synonyms>
L-Rhamnitol
Fucitol

> <Origin>
Drug
Drug

> <PreferredName>
L-Rhamnitol

> <Canonical_Smiles>
CC(O)C(O)C(O)C(O)CO

> <MMDid>
36869

> <Molecular_Formula>
C6H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.084125

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    3.6710    1.0140    0.0000 C   0  0
    2.9560    0.6020    0.0000 O   0  0
    2.2420    1.0140    0.0000 C   0  0
    2.2420    1.8390    0.0000 C   0  0
    1.5270    2.2520    0.0000 C   0  0
    1.5270    3.0760    0.0000 O   0  0
    0.8130    1.8390    0.0000 C   0  0
    0.0280    2.0940    0.0000 N   0  0
   -0.2270    2.8790    0.0000 C   0  0
   -0.4570    1.4260    0.0000 C   0  0
   -1.2820    1.4260    0.0000 C   0  0
    0.0280    0.7590    0.0000 C   0  0
   -0.2270   -0.0260    0.0000 C   0  0
   -1.0340   -0.1970    0.0000 O   0  0
   -1.2890   -0.9820    0.0000 C   0  0
   -2.0960   -1.1530    0.0000 C   0  0
   -2.3500   -1.9380    0.0000 C   0  0
   -1.7980   -2.5510    0.0000 C   0  0
   -0.9920   -2.3790    0.0000 C   0  0
   -0.7370   -1.5950    0.0000 C   0  0
   -2.0530   -3.3360    0.0000 N   0  3
   -1.5010   -3.9490    0.0000 O   0  5
   -2.8600   -3.5070    0.0000 O   0  0
    0.8130    1.0140    0.0000 C   0  0
    1.5270    0.6020    0.0000 C   0  0
    1.5270   -0.2240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 25  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 24  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  2  0
M  CHG  2  21   1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02400

> <Synonyms>
5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione

> <Origin>
Drug

> <PreferredName>
5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione

> <Canonical_Smiles>
COC1=CC(=O)c2c(C1=O)c(COc3ccc(cc3)[N+](=O)[O-])c(C)n2C

> <MMDid>
36870

> <Molecular_Formula>
C18H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.100838

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   -1.0160    0.9640    0.0000 O   0  0
   -0.8760    0.1510    0.0000 C   0  0
   -1.5100   -0.3770    0.0000 O   0  0
   -0.1020   -0.1340    0.0000 C   0  0
    0.1230   -0.9280    0.0000 N   0  0
    0.9470   -0.9600    0.0000 O   0  0
    1.2320   -0.1860    0.0000 N   0  0
    0.5840    0.3240    0.0000 C   0  0
    0.6160    1.1480    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02401

> <Synonyms>
4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1nonc1O

> <MMDid>
36871

> <Molecular_Formula>
C3H2N2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.001458

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    3.4020   -1.7680    0.0000 C   0  0
    2.6880   -2.1800    0.0000 O   0  0
    1.9730   -1.7680    0.0000 C   0  0
    1.9730   -0.9430    0.0000 C   0  0
    1.2590   -0.5300    0.0000 C   0  0
    0.5440   -0.9430    0.0000 C   0  0
   -0.1700   -0.5300    0.0000 O   0  0
   -0.1700    0.2950    0.0000 C   0  0
    0.5440    0.7070    0.0000 C   0  0
    0.5440    1.5320    0.0000 C   0  0
   -0.1700    1.9450    0.0000 C   0  0
   -0.8850    1.5320    0.0000 C   0  0
   -1.5990    1.9450    0.0000 N   0  0
   -2.3140    1.5320    0.0000 C   0  0
   -3.0280    1.9450    0.0000 N   0  0
   -2.3140    0.7070    0.0000 N   0  0
   -1.5990    0.2950    0.0000 C   0  0
   -1.5990   -0.5300    0.0000 N   0  0
   -0.8850    0.7070    0.0000 C   0  0
    0.5440   -1.7680    0.0000 C   0  0
    1.2590   -2.1800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 20  2  0
  7  8  1  0
  8  9  1  0
  8 19  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 19  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02402

> <Synonyms>
5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine

> <Origin>
Drug

> <PreferredName>
5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine

> <Canonical_Smiles>
COc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1

> <MMDid>
36872

> <Molecular_Formula>
C15H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.111676

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   -7.5020   -0.2060    0.0000 O   0  0
   -6.7880    0.2060    0.0000 C   0  0
   -6.0730   -0.2060    0.0000 C   0  0
   -5.3580    0.2060    0.0000 O   0  0
   -4.6440   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 O   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 O   0  0
   -0.3570   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 O   0  0
    1.7860    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    3.2150    0.2060    0.0000 O   0  0
    3.9300   -0.2060    0.0000 C   0  0
    4.6440    0.2060    0.0000 C   0  0
    5.3580   -0.2060    0.0000 O   0  0
    6.0730    0.2060    0.0000 C   0  0
    6.7880   -0.2060    0.0000 C   0  0
    7.5020    0.2060    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02404

> <Synonyms>
1-Deoxy-1-Thio-Heptaethylene Glycol

> <Origin>
Drug

> <PreferredName>
1-Deoxy-1-Thio-Heptaethylene Glycol

> <Canonical_Smiles>
OCCOCCOCCOCCOCCOCCOCCS

> <MMDid>
36873

> <Molecular_Formula>
C14H30O7S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.171226

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    1.9040    2.2230    0.0000 N   0  0
    1.1900    1.8100    0.0000 C   0  0
    0.4750    2.2230    0.0000 N   0  0
   -0.2390    1.8100    0.0000 C   0  0
   -1.0240    2.0650    0.0000 N   0  0
   -1.5090    1.3980    0.0000 C   0  0
   -1.0240    0.7300    0.0000 N   0  0
   -0.2390    0.9850    0.0000 C   0  0
    0.4750    0.5730    0.0000 C   0  0
    0.4750   -0.2520    0.0000 O   0  0
   -0.2390   -0.6650    0.0000 C   0  0
   -0.2390   -1.4900    0.0000 C   0  0
   -0.9540   -1.9020    0.0000 C   0  0
   -0.9540   -2.7270    0.0000 C   0  0
   -0.2390   -3.1400    0.0000 C   0  0
    0.4750   -2.7270    0.0000 C   0  0
    0.4750   -1.9020    0.0000 C   0  0
    1.1900    0.9850    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02407

> <Synonyms>
6-O-Cyclohexylmethyl Guanine

> <Origin>
Drug

> <PreferredName>
6-O-Cyclohexylmethyl Guanine

> <Canonical_Smiles>
Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1

> <MMDid>
36874

> <Molecular_Formula>
C12H17N5O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.14331

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -3.2900    0.5740    0.0000 C   0  0
   -2.4710    0.6740    0.0000 C   0  0
   -1.9750    0.0150    0.0000 C   0  0
   -1.1560    0.1160    0.0000 C   0  0
   -0.6600   -0.5440    0.0000 C   0  0
   -0.9820   -1.3030    0.0000 N   0  0
    0.1590   -0.4430    0.0000 C   0  0
    0.2590   -1.2620    0.0000 O   0  0
    0.0590    0.3760    0.0000 O   0  0
    0.9780   -0.3430    0.0000 C   0  0
    1.3010    0.4160    0.0000 N   0  0
    2.1200    0.5160    0.0000 C   0  0
    2.8790    0.1940    0.0000 C   0  0
    2.7790    1.0130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02408

> <Synonyms>
(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol

> <Origin>
Drug

> <PreferredName>
(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol

> <Canonical_Smiles>
CCCCC(N)C(O)(O)CNC1CC1

> <MMDid>
36875

> <Molecular_Formula>
C10H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.168128

$$$$

  SciTegic01210910592D

 10 11  0  0  1  0            999 V2000
    0.3280   -1.3250    0.0000 C   0  0
    0.0410   -0.5070    0.0000 C   0  0
   -0.7060   -0.9750    0.0000 C   0  0
    0.8200   -0.2620    0.0000 C   0  0
    0.9410    0.5300    0.0000 C   0  0
    0.1920    0.9110    0.0000 C   0  0
   -0.4370    0.1930    0.0000 C   0  0
   -1.2540    0.1340    0.0000 C   0  0
   -0.3570    0.8480    0.0000 N   0  0
    0.4310    0.4530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02409

> <Synonyms>
(1r,4s)-2-Azabornane

> <Origin>
Drug

> <PreferredName>
(1r,4s)-2-Azabornane

> <Canonical_Smiles>
CC1(C)C2CCC1(C)NC2

> <MMDid>
36876

> <Molecular_Formula>
C9H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.136099

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
   -1.7350   -1.9740    0.0000 C   0  0
   -0.9280   -1.8020    0.0000 C   0  0
   -0.3760   -2.4150    0.0000 O   0  0
   -0.6730   -1.0180    0.0000 C   0  0
    0.1120   -0.7630    0.0000 S   0  0
    0.1120    0.0620    0.0000 C   0  0
    0.7790    0.5470    0.0000 C   0  0
    1.5330    0.2120    0.0000 C   0  0
    2.2000    0.6960    0.0000 O   0  0
    2.9540    0.3610    0.0000 P   0  0
    3.2900    1.1150    0.0000 O   0  0
    2.6180   -0.3930    0.0000 O   0  0
    3.7080    0.0250    0.0000 O   0  0
    3.7940   -0.7950    0.0000 P   0  0
    4.6140   -0.7090    0.0000 O   0  0
    2.9730   -0.8810    0.0000 O   0  0
    3.8800   -1.6160    0.0000 O   0  0
   -0.6730    0.3170    0.0000 C   0  0
   -0.9280    1.1020    0.0000 C   0  0
   -1.1580   -0.3500    0.0000 N   0  3
   -1.9830   -0.3500    0.0000 C   0  5
   -2.3950    0.3640    0.0000 C   0  0
   -1.9830    1.0790    0.0000 C   0  0
   -2.3950    1.7930    0.0000 N   0  0
   -3.2200    1.7930    0.0000 C   0  0
   -3.6330    2.5080    0.0000 C   0  0
   -3.6330    1.0790    0.0000 N   0  0
   -3.2200    0.3640    0.0000 C   0  0
   -3.6330   -0.3500    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  2  0
  5  6  1  0
  6  7  1  0
  6 18  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
M  CHG  2  20   1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02410

> <Synonyms>
2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide

> <Origin>
Drug

> <PreferredName>
2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide

> <Canonical_Smiles>
CC(=O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1[CH-]c2cnc(C)nc2N

> <MMDid>
36877

> <Molecular_Formula>
C14H20N4O8P2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.047711

$$$$

  SciTegic01210910592D

 41 43  0  0  1  0            999 V2000
    8.7850   -2.6850    0.0000 S   0  0
    6.1870   -1.1850    0.0000 O   0  0
    9.2850   -1.8190    0.0000 O   0  0
    8.2850   -3.5510    0.0000 O   0  0
    4.7350   -0.0640    0.0000 O   0  0
    7.8970    4.6980    0.0000 O   0  0
    3.7530    3.9490    0.0000 O   0  0
    3.9690   -0.1960    0.0000 O   0  0
    7.9190   -2.1850    0.0000 N   0  0
    6.2090    0.8020    0.0000 N   0  0
    5.2340    2.7930    0.0000 N   0  0
    2.3740    0.4790    0.0000 N   0  0
    7.0530    0.3150    0.0000 C   0  0  2  0  0  0
    7.0530   -0.6850    0.0000 C   0  0  1  0  0  0
    7.9190   -1.1850    0.0000 C   0  0
    7.0530   -2.6850    0.0000 C   0  0
    7.8970    0.8020    0.0000 C   0  0
    7.0530   -3.6850    0.0000 C   0  0
    6.1870   -4.1850    0.0000 C   0  0
    7.8970    1.7760    0.0000 C   0  0
    5.2350    0.8020    0.0000 C   0  0
    4.7480    1.6450    0.0000 C   0  0  2  0  0  0
    9.6510   -3.1850    0.0000 C   0  0
    5.3210   -3.6850    0.0000 C   0  0
    6.1870   -5.1850    0.0000 C   0  0
    8.7400    2.2630    0.0000 C   0  0
    7.0530    2.2630    0.0000 C   0  0
    3.7560    1.5220    0.0000 C   0  0
   10.5170   -2.6850    0.0000 C   0  0
    9.6510   -4.1850    0.0000 C   0  0
    8.7400    3.2370    0.0000 C   0  0
    7.0530    3.2370    0.0000 C   0  0
    7.8970    3.7240    0.0000 C   0  0
    4.7480    3.8550    0.0000 C   0  0
    5.2350    4.6980    0.0000 C   0  0
    6.2090    4.6980    0.0000 C   0  0
   11.3830   -3.1850    0.0000 C   0  0
   10.5170   -4.6850    0.0000 C   0  0
    3.3660    0.6020    0.0000 C   0  0
    7.0530    5.1850    0.0000 C   0  0
   11.3830   -4.1850    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  9  1  0
  1 23  1  0
 14  2  1  1
  5 21  2  0
  6 33  1  0
  6 40  1  0
  7 34  2  0
  8 39  2  0
  9 15  1  0
  9 16  1  0
 13 10  1  1
 10 21  1  0
 11 22  1  0
 11 34  1  0
 12 39  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 16 18  1  0
 17 20  1  0
 18 19  1  0
 19 24  1  0
 19 25  1  0
 20 26  2  0
 20 27  1  0
 21 22  1  0
 22 28  1  6
 23 29  2  0
 23 30  1  0
 26 31  1  0
 27 32  2  0
 28 39  1  0
 29 37  1  0
 30 38  2  0
 31 33  2  0
 32 33  1  0
 34 35  1  0
 35 36  1  0
 36 40  1  0
 37 41  2  0
 38 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02411

> <Synonyms>
2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2

> <Origin>
Drug

> <PreferredName>
2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2

> <Canonical_Smiles>
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(=O)N)C(=O)N1)cc2)S(=O)(=O)c3ccccc3

> <MMDid>
36878

> <Molecular_Formula>
C29H40N4O7S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.261772

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    0.0000    0.8250    0.0000 O   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02412

> <Synonyms>
Tetrahydropyran

> <Origin>
Drug

> <PreferredName>
Tetrahydropyran

> <Canonical_Smiles>
C1CCOCC1

> <MMDid>
36879

> <Molecular_Formula>
C5H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
86.073165

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   -0.8680   -0.9630    0.0000 N   0  0
   -0.8000   -0.1410    0.0000 C   0  0
   -0.0540    0.2110    0.0000 C   0  0
    0.6240   -0.2580    0.0000 S   0  0
    1.3700    0.0940    0.0000 C   0  0
    2.0480   -0.3760    0.0000 C   0  0
    2.7940   -0.0240    0.0000 O   0  0
   -1.4780    0.3290    0.0000 C   0  0
   -1.4100    1.1510    0.0000 O   0  0
   -2.2240   -0.0240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02413

> <Synonyms>
Hydroxyethylcysteine

> <Origin>
Drug

> <PreferredName>
Hydroxyethylcysteine

> <Canonical_Smiles>
NC(CSCCO)C(=O)O

> <MMDid>
36880

> <Molecular_Formula>
C5H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.045965

$$$$

  SciTegic01210910592D

 17 19  0  0  1  0            999 V2000
   -0.6000   -1.7170    0.0000 O   0  0
   -0.6000   -0.8920    0.0000 C   0  0
    0.1140   -0.4790    0.0000 N   0  0
    0.1140    0.3460    0.0000 C   0  0
    0.8290    0.7580    0.0000 C   0  0
    1.5430    0.3460    0.0000 C   0  0
    1.6300   -0.4750    0.0000 N   0  0
    2.4360   -0.6460    0.0000 C   0  0
    2.8490    0.0680    0.0000 N   0  0
    2.2970    0.6810    0.0000 C   0  0
   -0.6000    0.7580    0.0000 C   0  0
   -0.6000    1.5830    0.0000 O   0  0
   -1.3150    0.3460    0.0000 N   0  0
   -2.0990    0.6010    0.0000 C   0  0
   -2.5840   -0.0670    0.0000 C   0  0
   -2.0990   -0.7340    0.0000 C   0  0
   -1.3150   -0.4790    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02414

> <Synonyms>
(3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

> <Origin>
Drug

> <PreferredName>
(3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

> <Canonical_Smiles>
O=C1NC(Cc2c[nH]cn2)C(=O)N3CCCC13

> <MMDid>
36881

> <Molecular_Formula>
C11H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.111676

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    4.0680   -0.0860    0.0000 C   0  0
    3.3330   -0.4610    0.0000 C   0  0
    2.6410   -0.0120    0.0000 C   0  0
    1.9060   -0.3860    0.0000 C   0  0
    1.2140    0.0630    0.0000 C   0  0
    0.4790   -0.3110    0.0000 C   0  0
   -0.2130    0.1380    0.0000 C   0  0
   -0.9480   -0.2360    0.0000 C   0  0
   -1.6400    0.2130    0.0000 S   0  0
   -1.5970    1.0370    0.0000 O   0  0
   -2.3750   -0.1610    0.0000 C   0  0
   -3.0670    0.2880    0.0000 C   0  0
   -3.8020   -0.0860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02415

> <Synonyms>
N-Octyl-2-Hydroxyethyl Sulfoxide

> <Origin>
Drug

> <PreferredName>
N-Octyl-2-Hydroxyethyl Sulfoxide

> <Canonical_Smiles>
CCCCCCCCS(=O)CCO

> <MMDid>
36882

> <Molecular_Formula>
C10H22O2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.134051

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    1.2600   -2.6020    0.0000 N   0  0
    1.2600   -1.7780    0.0000 C   0  0
    1.9740   -1.3650    0.0000 N   0  0
    1.9740   -0.5400    0.0000 C   0  0
    1.2600   -0.1280    0.0000 N   0  0
    0.5450   -0.5400    0.0000 C   0  0
   -0.2390   -0.2850    0.0000 N   0  0
   -0.7240   -0.9520    0.0000 N   0  0
   -0.2390   -1.6200    0.0000 C   0  0
   -0.4940   -2.4040    0.0000 I   0  0
    0.5450   -1.3650    0.0000 C   0  0
   -0.4940    0.5000    0.0000 C   0  0
   -0.0090    1.1670    0.0000 O   0  0
   -0.4940    1.8340    0.0000 C   0  0
   -0.2390    2.6190    0.0000 C   0  0
    0.5680    2.7910    0.0000 O   0  0
   -1.2790    1.5800    0.0000 C   0  0
   -1.9460    2.0640    0.0000 O   0  0
   -1.2790    0.7540    0.0000 C   0  0
   -1.9460    0.2700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02416

> <Synonyms>
2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

> <Origin>
Drug

> <PreferredName>
2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

> <Canonical_Smiles>
Nc1ncnc2N(NC(I)c12)C3OC(CO)C(O)C3O

> <MMDid>
36883

> <Molecular_Formula>
C10H14IN5O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.009048

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.0440   -2.7610    0.0000 C   0  0
    1.0440   -1.9360    0.0000 C   0  0
    0.3300   -1.5230    0.0000 O   0  0
    0.3300   -0.6980    0.0000 C   0  0
    1.0440   -0.2860    0.0000 O   0  0
   -0.3850   -0.2860    0.0000 C   0  0
   -1.0990   -0.6980    0.0000 O   0  0
   -0.3850    0.5390    0.0000 N   0  0
    0.3300    0.9520    0.0000 C   0  0
    0.3300    1.7770    0.0000 C   0  0
   -0.3850    2.1890    0.0000 C   0  0
   -1.0990    1.7770    0.0000 C   0  0
   -1.0990    0.9520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02419

> <Synonyms>
Ethyl Oxo(Piperidin-1-Yl)Acetate

> <Origin>
Drug

> <PreferredName>
Ethyl Oxo(Piperidin-1-Yl)Acetate

> <Canonical_Smiles>
CCOC(=O)C(=O)N1CCCCC1

> <MMDid>
36884

> <Molecular_Formula>
C9H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.105194

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    0.3570   -2.8580    0.0000 N   0  0
   -0.3570   -2.4460    0.0000 C   0  0
   -0.3570   -1.6200    0.0000 C   0  0
    0.3570   -1.2080    0.0000 C   0  0
    0.3570   -0.3830    0.0000 C   0  0
   -0.3570    0.0300    0.0000 C   0  0
   -0.3570    0.8540    0.0000 N   0  0
    0.3570    1.2670    0.0000 C   0  0
    1.0720    0.8540    0.0000 O   0  0
    0.3570    2.0920    0.0000 C   0  0
   -0.3570    2.5040    0.0000 O   0  0
    1.0720    2.5040    0.0000 O   0  0
   -1.0720   -0.3830    0.0000 C   0  0
   -1.0720   -1.2080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02420

> <Synonyms>
[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,

> <Origin>
Drug

> <PreferredName>
[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,

> <Canonical_Smiles>
NCc1ccc(NC(=O)C(=O)O)cc1

> <MMDid>
36885

> <Molecular_Formula>
C9H10N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.069143

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    2.0540   -2.1140    0.0000 C   0  0
    1.3400   -1.7020    0.0000 O   0  0
    1.3400   -0.8770    0.0000 C   0  0
    2.0540   -0.4640    0.0000 O   0  0
    2.0540    0.3610    0.0000 C   0  0
    2.7690    0.7730    0.0000 C   0  0
    3.4830    0.3610    0.0000 O   0  0
    1.3400    0.7730    0.0000 C   0  0
    1.3400    1.5980    0.0000 O   0  0
    0.6250    0.3610    0.0000 C   0  0
   -0.0890    0.7730    0.0000 O   0  0
    0.6250   -0.4640    0.0000 C   0  0
   -0.0890   -0.8770    0.0000 S   0  0
   -0.8040   -0.4640    0.0000 C   0  0
   -0.8040    0.3610    0.0000 O   0  0
   -1.5180    0.7730    0.0000 C   0  0
   -1.5180    1.5980    0.0000 C   0  0
   -0.8040    2.0110    0.0000 O   0  0
   -2.2330    0.3610    0.0000 C   0  0
   -2.9470    0.7730    0.0000 O   0  0
   -2.2330   -0.4640    0.0000 C   0  0
   -2.9470   -0.8770    0.0000 O   0  0
   -1.5180   -0.8770    0.0000 C   0  0
   -1.5180   -1.7020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02422

> <Synonyms>
Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside

> <Origin>
Drug

> <PreferredName>
Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside

> <Canonical_Smiles>
COC1OC(CO)C(O)C(O)C1SC2OC(CO)C(O)C(O)C2O

> <MMDid>
36886

> <Molecular_Formula>
C13H24O10S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.109021

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    1.4290    0.3670    0.0000 O   0  0
    0.7140   -0.0460    0.0000 P   0  0
    1.1270   -0.7600    0.0000 O   0  0
    0.3020    0.6690    0.0000 O   0  0
    0.0000   -0.4580    0.0000 O   0  0
   -0.7140   -0.0460    0.0000 P   0  0
   -1.1270   -0.7600    0.0000 O   0  0
   -0.3020    0.6690    0.0000 S   0  0
   -1.4290    0.3670    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
M  CHG  1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02423

> <Synonyms>
Thiopyrophosphate

> <Origin>
Drug

> <PreferredName>
Thiopyrophosphate

> <Canonical_Smiles>
OP(=O)(O)OP(=S)(O)[O-]

> <MMDid>
36887

> <Molecular_Formula>
H3O6P2S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
192.912011

$$$$

  SciTegic01210910592D

 40 41  0  0  1  0            999 V2000
   -0.3410   -3.8910    0.0000 C   0  0
   -0.9010   -3.2740    0.0000 O   0  0
   -0.6240   -2.4620    0.0000 C   0  0
    0.2580   -2.4540    0.0000 C   0  0
    1.1360   -2.1940    0.0000 C   0  0
    1.2320   -3.0550    0.0000 C   0  0
    1.8560   -1.6150    0.0000 C   0  0
    2.5220   -0.9190    0.0000 C   0  0
    3.4380   -0.7180    0.0000 C   0  0
    4.3430   -0.8550    0.0000 O   0  0
    4.4820   -1.6820    0.0000 C   0  0
    3.6600    0.1010    0.0000 C   0  0
    4.3340    0.6440    0.0000 O   0  0
    3.0970    0.6680    0.0000 C   0  0
    2.3080    0.4650    0.0000 C   0  0
    2.1290    1.2190    0.0000 N   0  0
    1.6060    1.8460    0.0000 C   0  0
    2.2150    2.3920    0.0000 O   0  0
    0.8980    2.2910    0.0000 C   0  0
    0.0840    2.4840    0.0000 C   0  0
   -0.7370    2.4020    0.0000 C   0  0
   -1.4600    2.0130    0.0000 C   0  0
   -2.0530    1.4190    0.0000 C   0  0
   -2.6210    1.9600    0.0000 O   0  0
   -2.1940    2.6620    0.0000 C   0  0
   -2.4770    0.7210    0.0000 C   0  0
   -3.2660    1.0210    0.0000 O   0  0
   -3.5240    1.8280    0.0000 C   0  0
   -3.2370    2.6350    0.0000 N   0  0
   -4.2980    2.1030    0.0000 O   0  0
   -2.5860   -0.0810    0.0000 C   0  0
   -2.4020   -0.8580    0.0000 C   0  0
   -2.0420   -1.5870    0.0000 C   0  0
   -2.7700   -2.0320    0.0000 C   0  0
   -1.4180   -2.1430    0.0000 C   0  0
   -1.9340   -2.8290    0.0000 O   0  0
   -3.4210   -0.1470    0.0000 C   0  0
    1.1790    3.0560    0.0000 C   0  0
    2.1190   -0.3350    0.0000 C   0  0
    1.4080   -0.8010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 35  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 39  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 39  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 38  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 39 40  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02424

> <Synonyms>
Geldanamycin

> <Origin>
Drug

> <PreferredName>
Geldanamycin

> <Canonical_Smiles>
COC1CC(C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C/C=C\C(OC)C(OC(=O)N)\C(=C/C(C)C1O)\C)\C)C2=O

> <MMDid>
36888

> <Molecular_Formula>
C29H40N2O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.273383

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
    8.7110    0.2380    0.0000 C   0  0
    7.9970   -0.1740    0.0000 C   0  0
    7.2820    0.2380    0.0000 C   0  0
    6.5680   -0.1740    0.0000 C   0  0
    5.8530    0.2380    0.0000 C   0  0
    5.1390   -0.1740    0.0000 C   0  0
    4.4240    0.2380    0.0000 C   0  0
    3.7100   -0.1740    0.0000 C   0  0
    2.9950    0.2380    0.0000 C   0  0
    2.2810   -0.1740    0.0000 C   0  0
    1.5660    0.2380    0.0000 C   0  0
    0.8520   -0.1740    0.0000 C   0  0
    0.1370    0.2380    0.0000 C   0  0
   -0.5770   -0.1740    0.0000 C   0  0
   -1.2920    0.2380    0.0000 C   0  0
   -2.0060   -0.1740    0.0000 C   0  0
   -2.7200    0.2380    0.0000 O   0  0
   -3.4350   -0.1740    0.0000 C   0  0
   -3.4350   -1.0000    0.0000 O   0  0
   -4.1490    0.2380    0.0000 C   0  0
   -4.8640   -0.1740    0.0000 C   0  0
   -5.5780    0.2380    0.0000 C   0  0
   -6.2930   -0.1740    0.0000 C   0  0
   -7.0070    0.2380    0.0000 C   0  0
   -7.7220   -0.1740    0.0000 C   0  0
   -8.4360    0.2380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02425

> <Synonyms>
Hexadecyl Octanoate

> <Origin>
Drug

> <PreferredName>
Hexadecyl Octanoate

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC

> <MMDid>
36889

> <Molecular_Formula>
C24H48O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.36543

$$$$

  SciTegic01210910592D

 52 56  0  0  1  0            999 V2000
   -4.5510    0.2090    0.0000 C   0  0
   -4.2700   -0.5670    0.0000 C   0  0
   -4.8330   -1.1710    0.0000 C   0  0
   -3.4740   -0.7800    0.0000 C   0  0
   -2.8760   -0.2100    0.0000 C   0  0
   -3.3420    0.4710    0.0000 O   0  0
   -2.0650   -0.3680    0.0000 O   0  0
   -1.5150    0.2520    0.0000 C   0  0
   -0.7180    0.0380    0.0000 C   0  0
   -0.7320   -0.7650    0.0000 O   0  0
    0.0520   -0.9310    0.0000 C   0  0
    0.7420   -0.5100    0.0000 C   0  0
    1.4830   -0.8840    0.0000 C   0  0
    1.3010    0.0040    0.0000 C   0  0
    2.1530   -0.5320    0.0000 C   0  0
    2.0440    0.3640    0.0000 C   0  0
    2.7980    0.7260    0.0000 C   0  0
    3.4310    0.1740    0.0000 C   0  0
    2.8070   -0.4790    0.0000 C   0  0
    2.9540   -1.0420    0.0000 C   0  0
    2.8810   -1.8100    0.0000 C   0  0
    2.1560   -2.1770    0.0000 C   0  0
    1.4830   -1.7280    0.0000 C   0  0
    0.8190   -2.1550    0.0000 C   0  0
    0.1000   -1.7280    0.0000 C   0  0
    1.2820   -2.9000    0.0000 C   0  0
    0.8280   -3.5820    0.0000 O   0  0
    1.9470   -3.4020    0.0000 O   0  0
    0.1120   -2.5510    0.0000 C   0  0
   -0.6030   -2.0920    0.0000 O   0  0
   -0.3480   -3.1900    0.0000 O   0  0
    3.8540   -1.0660    0.0000 C   0  0
    4.0510   -1.8440    0.0000 O   0  0
    4.1060   -0.2740    0.0000 C   0  0
    4.9480   -0.4110    0.0000 C   0  0
   -0.1340    0.6200    0.0000 O   0  0
   -0.3520    1.4180    0.0000 C   0  0
    0.3400    1.8470    0.0000 C   0  0
    1.1520    1.8030    0.0000 O   0  0
    1.6030    2.4870    0.0000 O   0  0
   -1.1460    1.6330    0.0000 C   0  0
   -1.2300    2.4480    0.0000 O   0  0
   -0.8870    3.1990    0.0000 S   0  0
   -1.5450    3.6990    0.0000 O   0  0
   -0.2250    2.7000    0.0000 O   0  0
   -0.2930    3.7800    0.0000 O   0  0
   -1.7280    1.0500    0.0000 C   0  0
   -2.5160    1.2950    0.0000 O   0  0
   -2.9490    2.0120    0.0000 S   0  0
   -3.7260    1.7260    0.0000 O   0  0
   -2.2060    2.3720    0.0000 O   0  0
   -3.1650    2.8220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 47  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 11 12  1  0
 11 25  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 23  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 34  1  0
 19 20  1  0
 20 21  1  0
 20 32  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 29  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 36 37  1  0
 37 38  1  0
 37 41  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 47  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 49 52  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02426

> <Synonyms>
Carboxyatractyloside

> <Origin>
Drug

> <PreferredName>
Carboxyatractyloside

> <Canonical_Smiles>
CC(C)CC(=O)OC1C(OC2CC3(C)C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(O)C5=C)OC(COO)C(OS(=O)(=O)O)C1OS(=O)(=O)O

> <MMDid>
36890

> <Molecular_Formula>
C31H46O19S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.207477

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    2.6290   -3.3990    0.0000 C   0  0
    1.9150   -2.9860    0.0000 O   0  0
    1.9150   -2.1620    0.0000 C   0  0
    2.6290   -1.7490    0.0000 C   0  0
    2.6290   -0.9240    0.0000 C   0  0
    1.9150   -0.5110    0.0000 C   0  0
    1.9150    0.3140    0.0000 O   0  0
    2.6290    0.7260    0.0000 C   0  0
    1.2000   -0.9240    0.0000 C   0  0
    0.4860   -0.5110    0.0000 C   0  0
    0.4860    0.3140    0.0000 N   0  0
    1.2000    0.7260    0.0000 C   0  0
   -0.2290    0.7260    0.0000 C   0  0
   -0.2290    1.5510    0.0000 C   0  0
   -0.9430    1.9640    0.0000 C   0  0
   -1.6580    1.5510    0.0000 C   0  0
   -2.3720    1.9640    0.0000 N   0  0
   -3.0860    1.5510    0.0000 C   0  0
   -3.8010    1.9640    0.0000 N   0  0
   -3.0860    0.7260    0.0000 N   0  0
   -2.3720    0.3140    0.0000 C   0  0
   -2.3720   -0.5110    0.0000 N   0  0
   -1.6580    0.7260    0.0000 C   0  0
   -0.9430    0.3140    0.0000 C   0  0
    1.2000   -1.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  7  8  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 24  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 23  2  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02427

> <Synonyms>
2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline

> <Canonical_Smiles>
COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1

> <MMDid>
36891

> <Molecular_Formula>
C18H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.169525

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.0080   -2.9860    0.0000 N   0  0
   -0.8160   -2.9860    0.0000 S   0  0
   -1.6420   -2.9860    0.0000 O   0  0
   -0.8160   -3.8110    0.0000 O   0  0
   -0.8160   -2.1610    0.0000 C   0  0
   -0.1020   -1.7480    0.0000 C   0  0
   -0.1020   -0.9230    0.0000 C   0  0
   -0.8160   -0.5110    0.0000 C   0  0
   -1.5310   -0.9230    0.0000 C   0  0
   -1.5310   -1.7480    0.0000 C   0  0
   -0.8160    0.3140    0.0000 C   0  0
   -1.5310    0.7270    0.0000 O   0  0
   -0.1020    0.7270    0.0000 N   0  0
   -0.1020    1.5520    0.0000 C   0  0
    0.6120    1.9640    0.0000 C   0  0
    1.3270    1.5520    0.0000 C   0  0
    2.0410    1.9640    0.0000 C   0  0
    2.0410    2.7890    0.0000 C   0  0
    2.7560    3.2020    0.0000 F   0  0
    1.3270    3.2020    0.0000 C   0  0
    0.6120    2.7890    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02429

> <Synonyms>
4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2

> <MMDid>
36892

> <Molecular_Formula>
C14H13FN2O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.0630922

$$$$

  SciTegic01210910592D

 48 51  0  0  1  0            999 V2000
   -1.9210   -4.1740    0.0000 C   0  0
   -1.9210   -3.3490    0.0000 O   0  0
   -2.6350   -2.9370    0.0000 C   0  0
   -3.3500   -3.3490    0.0000 O   0  0
   -2.6350   -2.1120    0.0000 C   0  0
   -1.9210   -1.6990    0.0000 C   0  0
   -1.9210   -0.8740    0.0000 C   0  0
   -1.2060   -0.4620    0.0000 C   0  0
   -0.4920   -0.8740    0.0000 C   0  0
   -0.4920   -1.6990    0.0000 N   0  0
   -1.2060   -2.1120    0.0000 C   0  0
   -1.6190   -1.3980    0.0000 C   0  0
   -1.2060   -2.9370    0.0000 O   0  0
    0.2230   -0.4620    0.0000 C   0  0
    0.2230    0.3630    0.0000 O   0  0
    0.9370   -0.8740    0.0000 N   0  0
    1.6520   -0.4620    0.0000 C   0  0
    2.3330   -0.9270    0.0000 C   0  0
    3.1220   -0.6840    0.0000 C   0  0
    3.4230    0.0840    0.0000 C   0  0
    3.0100    0.7990    0.0000 C   0  0
    2.1950    0.9220    0.0000 N   0  0
    1.9520    1.7100    0.0000 C   0  0
    2.5130    2.3150    0.0000 C   0  0
    3.3170    2.1310    0.0000 C   0  0
    3.8780    2.7360    0.0000 C   0  0
    3.6350    3.5240    0.0000 C   0  0
    2.8310    3.7080    0.0000 C   0  0
    2.2700    3.1030    0.0000 C   0  0
    4.1960    4.1290    0.0000 C   0  0
    5.0000    3.9460    0.0000 C   0  0
    5.5620    4.5500    0.0000 C   0  0
    5.3180    5.3390    0.0000 C   0  0
    4.5140    5.5220    0.0000 C   0  0
    3.9530    4.9180    0.0000 C   0  0
    1.5900    0.3610    0.0000 C   0  0
    0.8220    0.6620    0.0000 O   0  0
   -2.6350   -0.4620    0.0000 C   0  0
   -3.3500   -0.8740    0.0000 C   0  0
   -3.3500   -1.6990    0.0000 C   0  0
   -4.0640   -2.1120    0.0000 C   0  0
   -3.6520   -2.8260    0.0000 F   0  0
   -4.4770   -1.3980    0.0000 C   0  0
   -5.3020   -1.3980    0.0000 O   0  0
   -4.0640   -0.6830    0.0000 O   0  0
   -4.7790   -2.5240    0.0000 C   0  0
   -4.7790   -3.3490    0.0000 O   0  0
   -5.4930   -2.1120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 40  2  0
  6  7  2  0
  7  8  1  0
  7 38  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 36  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 36  1  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 46  1  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 46 48  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02432

> <Synonyms>
RU90395

> <Origin>
Drug

> <PreferredName>
RU90395

> <Canonical_Smiles>
COC(=O)c1cc(CC(NC(=O)C)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(=O)O)C(=O)O

> <MMDid>
36893

> <Molecular_Formula>
C35H36FN3O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.2435602

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
   -3.1720    0.7100    0.0000 O   0  0
   -2.4580    1.1220    0.0000 C   0  0
   -2.4580    1.9470    0.0000 O   0  0
   -1.7430    0.7100    0.0000 C   0  0
   -1.7430   -0.1160    0.0000 N   0  0
   -1.0290   -0.5280    0.0000 C   0  0
   -0.3140   -0.1160    0.0000 C   0  0
   -0.3140    0.7100    0.0000 O   0  0
    0.4000   -0.5280    0.0000 C   0  0
    0.4000   -1.3530    0.0000 O   0  0
    1.1150   -0.1160    0.0000 C   0  0
    1.1150    0.7100    0.0000 O   0  0
    1.8290   -0.5280    0.0000 C   0  0
    1.8290   -1.3530    0.0000 O   0  0
    2.5440   -0.1160    0.0000 C   0  0
    3.2580   -0.5280    0.0000 O   0  0
    3.9720   -0.1160    0.0000 P   0  0
    3.5600    0.5990    0.0000 O   0  0
    4.3850   -0.8300    0.0000 O   0  0
    4.6870    0.2970    0.0000 O   0  0
   -2.4580   -0.5280    0.0000 C   0  0
   -3.1720   -0.1160    0.0000 P   0  0
   -3.5850   -0.8300    0.0000 O   0  0
   -2.7600    0.5990    0.0000 O   0  0
   -3.8870    0.2970    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02433

> <Synonyms>
{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

> <Canonical_Smiles>
OC(O)CN(CC(O)C(O)C(O)C(O)COP(=O)(O)O)CP(=O)(O)O

> <MMDid>
36894

> <Molecular_Formula>
C9H23NO13P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.064468

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -1.7430   -1.0330    0.0000 O   0  0
   -1.8910   -0.2210    0.0000 C   0  0
   -2.6680    0.0560    0.0000 O   0  0
   -1.2620    0.3130    0.0000 C   0  0
   -0.4850    0.0350    0.0000 C   0  0
    0.1430    0.5700    0.0000 C   0  0
    0.9200    0.2920    0.0000 C   0  0
    1.1530   -0.5000    0.0000 S   0  0
    1.9770   -0.5230    0.0000 C   0  0
    2.2550    0.2540    0.0000 C   0  0
    1.6020    0.7580    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02434

> <Synonyms>
4-(2-Thienyl)Butyric Acid

> <Origin>
Drug

> <PreferredName>
4-(2-Thienyl)Butyric Acid

> <Canonical_Smiles>
OC(=O)CCCc1cccs1

> <MMDid>
36895

> <Molecular_Formula>
C8H10O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.040151

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.6250   -1.5980    0.0000 N   0  3
   -0.0890   -1.1860    0.0000 C   0  0
   -0.0890   -0.3610    0.0000 C   0  0
    0.6250    0.0520    0.0000 C   0  0
    0.6250    0.8770    0.0000 C   0  0
   -0.0890    1.2890    0.0000 C   0  0
   -0.8040    0.8770    0.0000 C   0  0
   -0.8040    0.0520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02435

> <Synonyms>
Aminomethylcyclohexane

> <Origin>
Drug

> <PreferredName>
Aminomethylcyclohexane

> <Canonical_Smiles>
[NH3+]CC1CCCCC1

> <MMDid>
36896

> <Molecular_Formula>
C7H16N

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
114.128823

$$$$

  SciTegic01210910592D

 39 40  0  0  1  0            999 V2000
    3.3710    3.5540    0.0000 C   0  0
    2.6560    3.1410    0.0000 C   0  0
    2.6560    2.3160    0.0000 C   0  0
    1.9420    1.9040    0.0000 C   0  0
    1.9420    1.0790    0.0000 C   0  0
    1.2270    0.6660    0.0000 N   0  0
    1.2270   -0.1590    0.0000 C   0  0
    1.9420   -0.5710    0.0000 O   0  0
    0.5130   -0.5710    0.0000 C   0  0
   -0.2020   -0.1590    0.0000 C   0  0
   -0.2020    0.6660    0.0000 C   0  0
    0.5130    1.0790    0.0000 C   0  0
    0.5130    1.9040    0.0000 C   0  0
   -0.2020    2.3160    0.0000 C   0  0
   -0.2020    3.1410    0.0000 O   0  0
    0.5130    3.5540    0.0000 C   0  0
    1.2270    3.1410    0.0000 C   0  0
    1.2270    2.3160    0.0000 O   0  0
    1.9420    3.5540    0.0000 O   0  0
    0.5130    4.3790    0.0000 C   0  0
   -0.2020    4.7910    0.0000 O   0  0
    1.2270    4.7910    0.0000 O   0  0
   -0.9160    1.9040    0.0000 C   0  0
   -0.9160    1.0790    0.0000 C   0  0
    0.5130   -1.3960    0.0000 N   0  0
   -0.2020   -1.8090    0.0000 C   0  0
   -0.9160   -1.3960    0.0000 O   0  0
   -0.2020   -2.6340    0.0000 N   0  0
   -0.9160   -3.0460    0.0000 C   0  0
   -0.9160   -3.8710    0.0000 C   0  0
   -1.6300   -4.2840    0.0000 C   0  0
   -2.3450   -3.8710    0.0000 C   0  0
   -3.0590   -4.2840    0.0000 C   0  0
   -3.0590   -5.1090    0.0000 C   0  0
   -2.3450   -5.5210    0.0000 C   0  0
   -1.6300   -5.1090    0.0000 C   0  0
   -1.6300   -2.6340    0.0000 C   0  0
   -1.6300   -1.8090    0.0000 O   0  0
   -2.3450   -3.0460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  1  0
 11 24  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 37  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 37 38  1  0
 37 39  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02436

> <Synonyms>
2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenoxy}Malonic Acid

> <Origin>
Drug

> <PreferredName>
2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenoxy}Malonic Acid

> <Canonical_Smiles>
CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)NC(Cc2ccccc2)C(=O)O

> <MMDid>
36897

> <Molecular_Formula>
C27H33N3O9

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.221682

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    1.8970    0.7400    0.0000 N   0  0
    1.8440   -0.0840    0.0000 C   0  0
    2.5310   -0.5410    0.0000 C   0  0
    3.2700   -0.1750    0.0000 O   0  0
    1.1050   -0.4500    0.0000 C   0  0
    0.4180    0.0080    0.0000 C   0  0
   -0.3210   -0.3580    0.0000 C   0  0
   -1.0080    0.0990    0.0000 C   0  0
   -1.7470   -0.2670    0.0000 N   0  0
   -2.4340    0.1910    0.0000 C   0  0
   -2.3810    1.0140    0.0000 O   0  0
   -3.1730   -0.1750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02437

> <Synonyms>
(5r)-5-Amino-6-Hydroxyhexylcarbamic Acid

> <Origin>
Drug

> <PreferredName>
(5r)-5-Amino-6-Hydroxyhexylcarbamic Acid

> <Canonical_Smiles>
NC(CO)CCCCNC(=O)O

> <MMDid>
36898

> <Molecular_Formula>
C7H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.116093

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -0.8760    1.4100    0.0000 C   0  0
   -0.1980    0.9400    0.0000 O   0  0
   -0.2660    0.1180    0.0000 C   0  0
    0.4120   -0.3520    0.0000 C   0  0
    0.3440   -1.1750    0.0000 O   0  0
    1.1580    0.0000    0.0000 C   0  0
    1.2260    0.8220    0.0000 O   0  0
    1.8360   -0.4700    0.0000 C   0  0
    2.5820   -0.1180    0.0000 O   0  0
   -1.0120   -0.2350    0.0000 C   0  0
   -1.0800   -1.0570    0.0000 O   0  0
   -1.6900    0.2350    0.0000 C   0  0
   -2.4360   -0.1180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02438

> <Synonyms>
3-O-Methylfructose in Linear Form

> <Origin>
Drug

> <PreferredName>
3-O-Methylfructose in Linear Form

> <Canonical_Smiles>
COC(C(O)C(O)CO)C(=O)CO

> <MMDid>
36899

> <Molecular_Formula>
C7H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.07904

$$$$

  SciTegic01210910592D

 69 73  0  0  1  0            999 V2000
   -2.2950   -6.5130    0.0000 C   0  0
   -3.0820   -6.2650    0.0000 O   0  0
   -3.2620   -5.4590    0.0000 C   0  0
   -2.6530   -4.9020    0.0000 C   0  0
   -2.8290   -4.0940    0.0000 C   0  0
   -3.6190   -3.8490    0.0000 C   0  0
   -4.2270   -4.4060    0.0000 C   0  0
   -4.0480   -5.2110    0.0000 C   0  0
   -4.6570   -5.7700    0.0000 O   0  0
   -2.2270   -3.5140    0.0000 C   0  0
   -2.3640   -2.6990    0.0000 C   0  0
   -3.1520   -2.4960    0.0000 C   0  0
   -1.7570   -2.1180    0.0000 C   0  0
   -1.1420   -2.6530    0.0000 C   0  0
   -0.4340   -3.0560    0.0000 C   0  0
   -0.8450   -3.7700    0.0000 O   0  0
    0.3420   -3.2960    0.0000 C   0  0
    0.3090   -4.1210    0.0000 C   0  0
    1.1500   -3.3630    0.0000 C   0  0
    1.9520   -3.2650    0.0000 C   0  0
    1.9730   -4.1000    0.0000 C   0  0
    2.7310   -2.9950    0.0000 C   0  0
    2.9980   -3.7940    0.0000 O   0  0
    3.4430   -2.5550    0.0000 C   0  0
    3.9630   -3.2360    0.0000 O   0  0
    4.0810   -4.0640    0.0000 C   0  0
    4.0370   -1.9560    0.0000 C   0  0
    4.6840   -2.4710    0.0000 O   0  0
    4.4950   -1.2480    0.0000 C   0  0
    5.2940   -1.4930    0.0000 C   0  0
    4.7780   -0.4580    0.0000 C   0  0
    4.8910    0.3580    0.0000 C   0  0
    5.7230    0.3440    0.0000 C   0  0
    4.8160    1.1830    0.0000 C   0  0
    4.5710    1.9720    0.0000 C   0  0
    4.1580    2.6930    0.0000 C   0  0
    3.6010    3.3040    0.0000 C   0  0
    2.9310    3.7750    0.0000 C   0  0
    2.1840    4.1060    0.0000 C   0  0
    2.6740    4.7990    0.0000 C   0  0
    1.3850    4.2560    0.0000 C   0  0
    0.5780    4.2280    0.0000 C   0  0
   -0.2010    4.0460    0.0000 C   0  0
   -0.5200    4.8020    0.0000 C   0  0
   -1.3230    4.8680    0.0000 C   0  0
   -1.7960    4.1690    0.0000 C   0  0
   -2.1800    4.9170    0.0000 C   0  0
   -1.5290    3.2750    0.0000 C   0  0
   -2.2760    3.6150    0.0000 O   0  0
   -0.8800    3.6380    0.0000 O   0  0
   -2.1050    2.5450    0.0000 C   0  0
   -2.8720    2.8840    0.0000 O   0  0
   -2.5100    1.7460    0.0000 C   0  0
   -3.2780    2.1060    0.0000 O   0  0
   -2.7340    0.9140    0.0000 N   0  0
   -3.4890    1.3060    0.0000 C   0  0
   -4.2070    0.8960    0.0000 C   0  0
   -4.2020    0.0990    0.0000 C   0  0
   -3.4850   -0.3050    0.0000 C   0  0
   -2.7340    0.1020    0.0000 C   0  0
   -2.5590   -0.7100    0.0000 C   0  0
   -3.2150   -1.2400    0.0000 O   0  0
   -2.2260   -1.4590    0.0000 O   0  0
    1.3580    5.1040    0.0000 C   0  0
    2.0210    5.5960    0.0000 S   0  0
    1.7690    6.3740    0.0000 C   0  0
    2.3750    6.9030    0.0000 C   0  0
    0.9550    6.3850    0.0000 C   0  0
    0.6930    5.5960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 63  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 64  1  0
 42 43  1  0
 43 44  1  0
 43 50  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 55 60  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 64 65  1  0
 64 69  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 68 69  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02439

> <Synonyms>
Rapamycin Immunosuppressant Drug

> <Origin>
Drug

> <PreferredName>
Rapamycin Immunosuppressant Drug

> <Canonical_Smiles>
COC1CC(CC(C)C2CC(=O)C(C)\C=C(\C)/C(O)C(OC)C(=O)C(C)CC(C)\C=C/C=C\C=C(\C)/C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)c5ccc(C)s5)CCC1O

> <MMDid>
36900

> <Molecular_Formula>
C55H81NO12S

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
979.54795

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    3.1580    1.2380    0.0000 C   0  0
    2.7450    0.5240    0.0000 C   0  0
    1.9200    0.5240    0.0000 C   0  0
    1.5080   -0.1900    0.0000 C   0  0
    0.6830   -0.1900    0.0000 C   0  0
    0.1980    0.4770    0.0000 N   0  0
   -0.5870    0.2220    0.0000 C   0  0
   -1.3010    0.6340    0.0000 C   0  0
   -1.3010    1.4600    0.0000 O   0  0
   -2.0160    0.2220    0.0000 N   0  0
   -2.0160   -0.6030    0.0000 N   0  0
   -1.3010   -1.0160    0.0000 C   0  0
   -1.3010   -1.8400    0.0000 O   0  0
   -0.5870   -0.6030    0.0000 C   0  0
    0.1980   -0.8580    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 15  1  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02441

> <Synonyms>
2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione

> <Origin>
Drug

> <PreferredName>
2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione

> <Canonical_Smiles>
CCCCc1nc2C(=O)NNC(=O)c2[nH]1

> <MMDid>
36901

> <Molecular_Formula>
C9H12N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.096026

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 N   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 Se  0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  0
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02442

> <Synonyms>
Dioxyselenocysteine

> <Origin>
Drug

> <PreferredName>
Dioxyselenocysteine

> <Canonical_Smiles>
NC(C[SeH](=O)=O)C(=O)O

> <MMDid>
36902

> <Molecular_Formula>
C3H7NO4Se

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.9599856

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
   -2.9470    1.8580    0.0000 C   0  0
   -2.3950    1.2450    0.0000 O   0  0
   -2.6500    0.4610    0.0000 C   0  0
   -3.4570    0.2890    0.0000 C   0  0
   -3.7120   -0.4950    0.0000 C   0  0
   -3.1600   -1.1080    0.0000 C   0  0
   -2.3530   -0.9370    0.0000 C   0  0
   -1.8010   -1.5500    0.0000 O   0  0
   -2.0560   -2.3350    0.0000 C   0  0
   -2.0980   -0.1520    0.0000 C   0  0
   -1.2910    0.0190    0.0000 C   0  0
   -1.0360    0.8040    0.0000 O   0  0
   -0.7390   -0.5940    0.0000 N   0  0
    0.0680   -0.4220    0.0000 C   0  0
    0.3230    0.3620    0.0000 C   0  0
    1.1070    0.6170    0.0000 N   0  0
    1.1070    1.4420    0.0000 C   0  0
    1.7750    1.9270    0.0000 C   0  0
    1.6880    2.7480    0.0000 O   0  5
    2.5280    1.5920    0.0000 O   0  0
    0.3230    1.6970    0.0000 C   0  0
   -0.1530    2.3710    0.0000 C   0  0
    0.3110    2.5220    0.0000 C   0  0
   -0.1620    1.0300    0.0000 S   0  0
    0.6200   -1.0350    0.0000 C   0  0
    0.3650   -1.8200    0.0000 O   0  0
    1.4270   -0.8640    0.0000 O   0  0
    1.9790   -1.4770    0.0000 C   0  0
    2.7860   -1.3060    0.0000 C   0  0
    3.0410   -0.5210    0.0000 N   0  0
    3.3380   -1.9190    0.0000 C   0  0
    3.0830   -2.7030    0.0000 O   0  5
    4.1450   -1.7470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  2  19  -1  32  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02443

> <Synonyms>
Methicillin Acyl-Serine

> <Origin>
Drug

> <PreferredName>
Methicillin Acyl-Serine

> <Canonical_Smiles>
COc1cccc(OC)c1C(=O)NC(C2NC(C(=O)[O-])C(C)(C)S2)C(=O)OCC(N)C(=O)[O-]

> <MMDid>
36903

> <Molecular_Formula>
C20H25N3O9S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
483.130055

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
    1.0150    0.1950    0.0000 C   0  0
    0.3010   -0.2170    0.0000 C   0  0
   -0.4140    0.1950    0.0000 C   0  0
   -0.4140    1.0200    0.0000 N   0  0
    0.3010    1.4330    0.0000 C   0  0
    0.3010    2.2580    0.0000 C   0  0
    1.0150    2.6700    0.0000 O   0  0
   -0.4140    2.6700    0.0000 N   0  0
   -1.1280    2.2580    0.0000 C   0  0
   -1.8430    2.6700    0.0000 O   0  0
   -1.1280    1.4330    0.0000 C   0  0
    0.3010   -1.0420    0.0000 N   0  0
   -0.4140   -1.4550    0.0000 C   0  0
   -0.4140   -2.2800    0.0000 C   0  0
   -1.1280   -2.6920    0.0000 O   0  0
    0.3010   -2.6920    0.0000 N   0  0
    1.0150   -2.2800    0.0000 C   0  0
    1.7300   -2.6920    0.0000 O   0  0
    1.0150   -1.4550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02444

> <Synonyms>
Icrf-187

> <Origin>
Drug

> <PreferredName>
Icrf-187

> <Canonical_Smiles>
CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <MMDid>
36904

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    1.8550    1.0750    0.0000 N   0  0
    1.9080    0.2520    0.0000 C   0  0
    2.6470   -0.1140    0.0000 C   0  0
    3.3340    0.3430    0.0000 O   0  0
    1.2210   -0.2060    0.0000 C   0  0
    1.2740   -1.0290    0.0000 O   0  0
    0.4820    0.1600    0.0000 C   0  0
    0.4290    0.9830    0.0000 O   0  0
   -0.2050   -0.2970    0.0000 C   0  0
   -0.1520   -1.1210    0.0000 O   0  0
   -0.9440    0.0690    0.0000 C   0  0
   -1.6310   -0.3890    0.0000 O   0  0
   -2.3700   -0.0230    0.0000 P   0  0
   -2.7360   -0.7620    0.0000 O   0  0
   -2.0040    0.7160    0.0000 O   0  0
   -3.1100    0.3430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02445

> <Synonyms>
2-Deoxy-2-Amino Glucitol-6-Phosphate

> <Origin>
Drug

> <PreferredName>
2-Deoxy-2-Amino Glucitol-6-Phosphate

> <Canonical_Smiles>
NC(CO)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
36905

> <Molecular_Formula>
C6H16NO8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.061356

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -0.9990   -1.0460    0.0000 N   0  0
   -0.9310   -0.2240    0.0000 C   0  0
   -0.1850    0.1280    0.0000 C   0  0
    0.4930   -0.3420    0.0000 C   0  0
    1.2390    0.0110    0.0000 C   0  0
    1.3070    0.8330    0.0000 O   0  0
    1.9170   -0.4590    0.0000 N   0  0
    2.6630   -0.1070    0.0000 O   0  0
   -1.6090    0.2460    0.0000 C   0  0
   -1.5410    1.0680    0.0000 O   0  0
   -2.3550   -0.1070    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02446

> <Synonyms>
Glutamine Hydroxamate

> <Origin>
Drug

> <PreferredName>
Glutamine Hydroxamate

> <Canonical_Smiles>
NC(CCC(=O)NO)C(=O)O

> <MMDid>
36906

> <Molecular_Formula>
C5H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.064058

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
    1.7700   -1.6220    0.0000 O   0  0
    0.9630   -1.7940    0.0000 C   0  0
    0.4110   -1.1810    0.0000 C   0  0
    0.6660   -0.3960    0.0000 O   0  0
    0.1140    0.2170    0.0000 C   0  0
    0.8980    0.4720    0.0000 N   0  0
    0.8980    1.2970    0.0000 C   0  0
    1.5660    1.7820    0.0000 O   0  0
    0.1140    1.5520    0.0000 N   0  0
   -0.1410    2.3370    0.0000 O   0  0
   -0.3710    0.8850    0.0000 C   0  0
   -1.1960    0.8850    0.0000 O   0  0
   -0.6930    0.0460    0.0000 C   0  0
   -1.2450    0.6590    0.0000 O   0  0
   -0.9480   -0.7390    0.0000 C   0  0
   -1.7550   -0.9100    0.0000 O   0  0
   -0.3960   -1.3520    0.0000 C   0  0
   -0.6510   -2.1370    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 17  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  5 13  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02447

> <Synonyms>
3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

> <Origin>
Drug

> <PreferredName>
3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

> <Canonical_Smiles>
OCC1OC2(NC(=O)N(O)C2=O)C(O)C(O)C1O

> <MMDid>
36907

> <Molecular_Formula>
C8H12N2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.059368

$$$$

  SciTegic01210910592D

 36 40  0  0  1  0            999 V2000
   -0.8220    0.9710    0.0000 O   0  0
   -1.6290    1.1430    0.0000 C   0  0
   -1.8840    1.9270    0.0000 O   0  0
   -2.1810    0.5300    0.0000 C   0  0
   -2.9880    0.7010    0.0000 C   0  0
   -3.2430    1.4860    0.0000 C   0  0
   -2.7580    2.1530    0.0000 C   0  0
   -3.2430    2.8210    0.0000 N   0  0
   -4.0280    2.5660    0.0000 C   0  0
   -4.7420    2.9780    0.0000 C   0  0
   -5.4560    2.5660    0.0000 C   0  0
   -5.4560    1.7410    0.0000 C   0  0
   -4.7420    1.3280    0.0000 C   0  0
   -4.0280    1.7410    0.0000 C   0  0
   -1.9260   -0.2550    0.0000 N   0  0
   -1.1190   -0.4270    0.0000 S   0  0
   -0.9480    0.3800    0.0000 O   0  0
   -1.2910   -1.2340    0.0000 O   0  0
   -0.3120   -0.5980    0.0000 C   0  0
   -0.0570   -1.3830    0.0000 C   0  0
    0.7500   -1.5540    0.0000 C   0  0
    1.3020   -0.9410    0.0000 C   0  0
    1.0470   -0.1560    0.0000 C   0  0
    0.2400    0.0150    0.0000 C   0  0
    2.1090   -1.1130    0.0000 N   0  0
    2.3640   -1.8970    0.0000 C   0  0
    3.1710   -2.0690    0.0000 C   0  0
    3.7230   -1.4560    0.0000 C   0  0
    3.4680   -0.6710    0.0000 C   0  0
    2.6610   -0.5000    0.0000 C   0  0
    4.5300   -1.6270    0.0000 C   0  0
    4.7850   -2.4120    0.0000 C   0  0
    5.5920   -2.5830    0.0000 C   0  0
    6.1440   -1.9700    0.0000 C   0  0
    5.8890   -1.1860    0.0000 C   0  0
    5.0820   -1.0140    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 15  1  0
  5  6  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 31  1  0
 29 30  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02449

> <Synonyms>
3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

> <Origin>
Drug

> <PreferredName>
3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

> <Canonical_Smiles>
OC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5

> <MMDid>
36908

> <Molecular_Formula>
C28H29N3O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
503.187878

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    0.1420   -1.5180    0.0000 O   0  0
    0.8570   -1.1060    0.0000 C   0  0
    1.5710   -1.5180    0.0000 O   0  0
    0.8570   -0.2800    0.0000 C   0  0
    1.5710    0.1320    0.0000 C   0  0
    2.2860   -0.2800    0.0000 C   0  0
    2.2860   -1.1060    0.0000 C   0  0
    3.0000   -1.5180    0.0000 C   0  0
    3.7140   -1.1060    0.0000 C   0  0
    3.7140   -0.2800    0.0000 C   0  0
    3.0000    0.1320    0.0000 C   0  0
    0.1420    0.1320    0.0000 C   0  0
   -0.5720   -0.2800    0.0000 C   0  0
   -1.2870    0.1320    0.0000 C   0  0
   -1.2870    0.9570    0.0000 C   0  0
   -2.0010    1.3700    0.0000 C   0  0
   -2.7160    0.9570    0.0000 C   0  0
   -3.5000    1.2120    0.0000 O   0  0
   -3.9850    0.5440    0.0000 C   0  0
   -3.5000   -0.1230    0.0000 O   0  0
   -2.7160    0.1320    0.0000 C   0  0
   -2.0010   -0.2800    0.0000 C   0  0
    0.1420    0.9570    0.0000 C   0  0
    0.8570    1.3700    0.0000 O   0  0
   -0.5720    1.3700    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02450

> <Synonyms>
2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid

> <Origin>
Drug

> <PreferredName>
2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid

> <Canonical_Smiles>
OC(=O)C(Cc1ccccc1)C(Cc2ccc3OCOc3c2)C(=O)O

> <MMDid>
36909

> <Molecular_Formula>
C19H18O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.11034

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    2.6880   -5.0880    0.0000 C   0  0
    1.9730   -4.6750    0.0000 C   0  0
    1.9730   -3.8500    0.0000 C   0  0
    1.2590   -3.4380    0.0000 C   0  0
    1.2590   -2.6120    0.0000 C   0  0
    0.5440   -2.2000    0.0000 C   0  0
    0.5440   -1.3750    0.0000 C   0  0
   -0.1700   -0.9620    0.0000 C   0  0
   -0.1700   -0.1380    0.0000 C   0  0
   -0.8850    0.2750    0.0000 O   0  0
   -0.8850    1.1000    0.0000 C   0  0
   -0.1700    1.5120    0.0000 O   0  0
   -0.1700    2.3380    0.0000 C   0  0
    0.5440    2.7500    0.0000 C   0  0
    1.2590    2.3380    0.0000 O   0  0
   -0.8850    2.7500    0.0000 C   0  0
   -0.8850    3.5750    0.0000 O   0  0
   -1.5990    2.3380    0.0000 C   0  0
   -2.3140    2.7500    0.0000 O   0  0
   -1.5990    1.5120    0.0000 C   0  0
   -2.3140    1.1000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02451

> <Synonyms>
B-Nonylglucoside

> <Origin>
Drug

> <PreferredName>
B-Nonylglucoside

> <Canonical_Smiles>
CCCCCCCCCOC1OC(CO)C(O)C(O)C1O

> <MMDid>
36910

> <Molecular_Formula>
C15H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.20424

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0
    0.0000    0.0000    0.0000 Sb  0  0
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02453

> <Synonyms>
Trihydroxyantimonite(Iii)

> <Origin>
Drug

> <PreferredName>
Trihydroxyantimonite(Iii)

> <Canonical_Smiles>
O[Sb](O)O

> <MMDid>
36911

> <Molecular_Formula>
H3O3Sb

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
1

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.912038

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    1.6020   -3.0480    0.0000 N   0  0
    1.6020   -2.2230    0.0000 C   0  0
    2.3160   -1.8100    0.0000 N   0  0
    2.3160   -0.9850    0.0000 C   0  0
    1.6020   -0.5730    0.0000 N   0  0
    0.8880   -0.9850    0.0000 C   0  0
    0.1030   -0.7300    0.0000 N   0  0
   -0.3820   -1.3980    0.0000 C   0  0
    0.1030   -2.0650    0.0000 N   0  0
    0.8880   -1.8100    0.0000 C   0  0
   -0.1520    0.0540    0.0000 C   0  0
    0.3330    0.7220    0.0000 O   0  0
   -0.1520    1.3890    0.0000 C   0  0
   -0.9370    1.1340    0.0000 C   0  0
   -1.6040    1.6190    0.0000 O   0  0
   -1.5180    2.4400    0.0000 P   0  0
   -2.3380    2.5260    0.0000 O   0  0
   -0.6970    2.3530    0.0000 O   0  0
   -1.4320    3.2600    0.0000 O   0  0
   -0.9370    0.3090    0.0000 C   0  0
   -1.6040   -0.1760    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02454

> <Synonyms>
5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate

> <Origin>
Drug

> <PreferredName>
5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OCC(OP(=O)(O)O)C3O

> <MMDid>
36912

> <Molecular_Formula>
C9H12N5O6P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.052522

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
   -2.6270    5.2330    0.0000 C   0  0
   -1.8730    4.8990    0.0000 C   0  0
   -1.7850    4.0790    0.0000 N   0  0
   -1.0310    3.7450    0.0000 S   0  0
   -0.9430    2.9240    0.0000 C   0  0
   -0.1880    2.5890    0.0000 N   0  0
   -0.1130    1.7600    0.0000 C   0  0
   -0.7760    1.2760    0.0000 C   0  0
   -0.6850    0.4490    0.0000 C   0  0
    0.0730    0.0840    0.0000 C   0  0
    0.7200    0.6100    0.0000 C   0  0
    0.6380    1.4310    0.0000 C   0  0
    1.5260    0.5690    0.0000 C   0  0
    2.2940    0.8320    0.0000 O   0  0
    1.4140   -0.2250    0.0000 O   0  0
    0.2350   -0.8550    0.0000 C   0  0
   -0.4950   -1.2760    0.0000 C   0  0
   -1.2380   -0.8930    0.0000 C   0  0
   -1.9350   -1.3380    0.0000 C   0  0
   -1.8920   -2.1620    0.0000 C   0  0
   -2.5330   -2.6580    0.0000 O   0  0
   -1.1660   -2.5440    0.0000 C   0  0
   -0.4950   -2.1060    0.0000 C   0  0
    0.1830   -2.5400    0.0000 O   0  0
    0.8960   -2.1630    0.0000 C   0  0
    1.5510   -2.6500    0.0000 C   0  0
    2.3020   -2.3120    0.0000 C   0  0
    2.8560   -2.8980    0.0000 O   0  0
    2.3980   -1.4960    0.0000 C   0  0
    1.7360   -1.0220    0.0000 C   0  0
    0.9530   -1.3390    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 31  1  0
 17 18  1  0
 17 23  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  2  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02455

> <Synonyms>
Fluoresceinylthioureido

> <Origin>
Drug

> <PreferredName>
Fluoresceinylthioureido

> <Canonical_Smiles>
CCN\S=C\N=C\1/C=CC(=C2c3ccc(O)cc3Oc4cc(O)ccc24)C(=C1)C(=O)O

> <MMDid>
36913

> <Molecular_Formula>
C23H19N2O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.101469

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
    5.8350    0.2520    0.0000 C   0  0
    5.1200   -0.1600    0.0000 C   0  0
    4.4060    0.2520    0.0000 C   0  0
    3.6910   -0.1600    0.0000 C   0  0
    2.9770    0.2520    0.0000 C   0  0
    2.2620   -0.1600    0.0000 C   0  0
    1.5480    0.2520    0.0000 C   0  0
    0.8340   -0.1600    0.0000 C   0  0
    0.1190    0.2520    0.0000 C   0  0
   -0.5950   -0.1600    0.0000 C   0  0
   -1.3100    0.2520    0.0000 C   0  0
   -2.0240   -0.1600    0.0000 P   0  0
   -2.0240   -0.9850    0.0000 O   0  0
   -2.7390    0.2520    0.0000 O   0  0
   -3.4530   -0.1600    0.0000 C   0  0
   -4.1680    0.2520    0.0000 C   0  0
   -4.8820   -0.1600    0.0000 C   0  0
   -5.5970    0.2520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02457

> <Synonyms>
Undecyl-Phosphinic Acid Butyl Ester

> <Origin>
Drug

> <PreferredName>
Undecyl-Phosphinic Acid Butyl Ester

> <Canonical_Smiles>
CCCCCCCCCCCP(=O)OCCCC

> <MMDid>
36914

> <Molecular_Formula>
C15H33O2P

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.221817

$$$$

  SciTegic01210910592D

 32 32  0  0  1  0            999 V2000
    3.5500   -2.3850    0.0000 N   0  0
    3.5500   -1.5600    0.0000 C   0  0
    2.8360   -1.1470    0.0000 C   0  0
    2.1210   -1.5600    0.0000 C   0  0
    1.4070   -1.1470    0.0000 C   0  0
    1.4070   -0.3220    0.0000 O   0  0
    0.6920   -1.5600    0.0000 N   0  0
   -0.0220   -1.1470    0.0000 C   0  0
   -0.0220   -0.3220    0.0000 C   0  0
   -0.7370    0.0900    0.0000 S   0  0
   -0.7370    0.9150    0.0000 C   0  0
   -0.0220    1.3280    0.0000 C   0  0
   -0.0220    2.1530    0.0000 C   0  0
   -0.7370    2.5650    0.0000 C   0  0
   -1.4510    2.1530    0.0000 C   0  0
   -1.4510    1.3280    0.0000 C   0  0
   -2.1660    0.9150    0.0000 N   0  3
   -2.1660    0.0900    0.0000 O   0  5
   -2.8800    1.3280    0.0000 O   0  0
   -0.7370    3.3900    0.0000 N   0  3
   -1.4510    3.8030    0.0000 O   0  5
   -0.0220    3.8030    0.0000 O   0  0
   -0.7370   -1.5600    0.0000 C   0  0
   -0.7370   -2.3850    0.0000 O   0  0
   -1.4510   -1.1470    0.0000 N   0  0
   -2.1660   -1.5600    0.0000 C   0  0
   -2.8800   -1.1470    0.0000 C   0  0
   -2.8800   -0.3220    0.0000 O   0  0
   -3.5950   -1.5600    0.0000 O   0  0
    4.2640   -1.1470    0.0000 C   0  0
    4.2640   -0.3220    0.0000 O   0  0
    4.9790   -1.5600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 30  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  2  0
M  CHG  4  17   1  18  -1  20   1  21  -1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02458
DB04412

> <Synonyms>
Glutathione S-(2,4 Dinitrobenzene)
1-(S-Glutathionyl)-2,4-Dinitrobenzene

> <Origin>
Drug
Drug

> <PreferredName>
Glutathione S-(2,4 Dinitrobenzene)

> <Canonical_Smiles>
NC(CCC(=O)NC(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
36915

> <Molecular_Formula>
C16H19N5O10S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.085266

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.2090   -1.4600    0.0000 N   0  0
    0.4950   -1.8720    0.0000 C   0  0
    0.4950   -2.6970    0.0000 N   0  0
   -0.2200   -1.4600    0.0000 N   0  0
   -0.2200   -0.6350    0.0000 C   0  0
    0.4950   -0.2220    0.0000 C   0  0
    0.4950    0.6030    0.0000 C   0  0
   -0.2200    1.0150    0.0000 C   0  0
   -0.9340    0.6030    0.0000 C   0  0
   -0.9340   -0.2220    0.0000 C   0  0
   -0.2200    1.8400    0.0000 C   0  0
   -0.9340    2.2530    0.0000 O   0  0
    0.4950    2.2530    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02459

> <Synonyms>
4-Guanidinobenzoic Acid

> <Origin>
Drug

> <PreferredName>
4-Guanidinobenzoic Acid

> <Canonical_Smiles>
NC(=N)Nc1ccc(cc1)C(=O)O

> <MMDid>
36916

> <Molecular_Formula>
C8H9N3O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.069477

$$$$

  SciTegic01210910592D

 63 67  0  0  1  0            999 V2000
    1.6360   -2.2370    0.0000 C   0  0
    1.1600   -1.4220    0.0000 C   0  0
    1.5490   -0.5380    0.0000 C   0  0
    1.8160    0.3490    0.0000 N   0  0
    1.5150    1.2590    0.0000 C   0  0
    2.3760    1.1560    0.0000 C   0  0
    0.8520    1.4920    0.0000 C   0  0
    0.0270    1.4920    0.0000 N   0  0
   -0.3800    0.7240    0.0000 C   0  0
   -1.2060    0.7240    0.0000 C   0  0
   -1.6180    1.4390    0.0000 C   0  0
   -1.2060    2.1530    0.0000 N   0  0
    0.5420   -1.9910    0.0000 C   0  0
   -0.2830   -1.9910    0.0000 C   0  0
   -0.6960   -1.2770    0.0000 C   0  0
   -0.2830   -0.5620    0.0000 N   0  0
    0.4210   -2.1310    0.0000 C   0  0
    0.8890   -2.8560    0.0000 C   0  0
    1.5510   -3.4070    0.0000 C   0  0
    0.5660   -3.6650    0.0000 C   0  0
    0.0470   -4.3460    0.0000 C   0  0
   -0.7080   -3.9980    0.0000 O   0  0
    0.0770   -5.1800    0.0000 O   0  0
   -1.5210   -1.2770    0.0000 C   0  0
    1.8990   -1.6240    0.0000 C   0  0
    2.7650   -1.6930    0.0000 C   0  0
    3.6060   -1.8660    0.0000 C   0  0
    4.1590   -1.2330    0.0000 O   0  0
    4.0200   -2.5990    0.0000 O   0  0
   -2.6110   -0.6020    0.0000 C   0  0
   -3.2290   -1.2120    0.0000 C   0  0
   -3.3780   -0.1870    0.0000 C   0  0
   -2.4430    1.4390    0.0000 C   0  0
   -1.9560   -1.7060    0.0000 C   0  0
   -2.4520   -2.4520    0.0000 C   0  0
   -2.4110   -3.3360    0.0000 C   0  0
   -2.1270   -4.1370    0.0000 O   0  0
   -3.1900   -3.6760    0.0000 O   0  0
   -1.6180    0.0100    0.0000 C   0  0
    0.0270    2.9210    0.0000 C   0  0
   -1.1810    3.3670    0.0000 C   0  0
   -0.2870    3.6730    0.0000 C   0  0
    0.5740    3.8680    0.0000 C   0  0
    0.6840    4.7340    0.0000 C   0  0
    0.0960    5.3290    0.0000 O   0  0
    1.4980    4.9280    0.0000 O   0  0
   -0.6760    1.9270    0.0000 C   0  0
   -1.7190    1.7750    0.0000 C   0  0
   -2.4960    2.2890    0.0000 C   0  0
   -2.7140    3.1120    0.0000 O   0  0
   -3.3310    2.1110    0.0000 O   0  0
    1.0160    0.8950    0.0000 C   0  0
    0.2390    1.0210    0.0000 C   0  0
    1.4920    1.8480    0.0000 C   0  0
    2.2730    2.3230    0.0000 C   0  0
    3.1120    2.2320    0.0000 O   0  0
    2.5190    3.1380    0.0000 O   0  0
    0.8930    0.0130    0.0000 C   0  0
    0.0420   -0.5410    0.0000 C   0  0
   -0.6560   -0.0540    0.0000 C   0  0
    0.1840    0.0750    0.0000 C   0  0
   -0.4220    0.6350    0.0000 O   0  0
    0.6760   -0.6570    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
  3  4  1  0
  3 58  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5 52  1  0
  7  8  1  0
  7 47  1  0
  8  9  2  0
  9 10  1  0
  9 40  1  0
 10 11  2  0
 10 39  1  0
 11 12  1  0
 11 33  1  0
 12 13  2  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 15 16  1  0
 15 24  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 24  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 40 41  1  0
 40 42  1  0
 40 47  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 52 53  1  0
 52 54  1  0
 52 58  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02460

> <Synonyms>
Hydrogenobyrinic Acid

> <Origin>
Drug

> <PreferredName>
Hydrogenobyrinic Acid

> <Canonical_Smiles>
C\C\1=C/2\NC(C)(C3N=C(\C(=C\4/N=C(\C=C\5/N=C1C(C)(CC(=O)O)C5CCC(=O)O)C(C)(C)C4CCC(=O)O)\C)C(C)(CCC(=O)O)C3CC(=O)O)C(C)(CC(=O)O)C2CCC(=O)O

> <MMDid>
36917

> <Molecular_Formula>
C45H60N4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.410606

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    1.0510    1.0180    0.0000 N   0  0
    1.1190    0.1960    0.0000 C   0  0
    0.4410   -0.2740    0.0000 C   0  0
   -0.3050    0.0780    0.0000 S   0  0
   -0.9830   -0.3920    0.0000 C   0  0
   -1.7290   -0.0390    0.0000 P   0  0
   -2.0820   -0.7850    0.0000 O   0  0
   -1.3770    0.7070    0.0000 O   0  0
   -2.4750    0.3130    0.0000 O   0  0
    1.8650   -0.1570    0.0000 C   0  0
    1.9330   -0.9790    0.0000 O   0  0
    2.5430    0.3130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02461

> <Synonyms>
S-Methyl Phosphocysteine

> <Origin>
Drug

> <PreferredName>
S-Methyl Phosphocysteine

> <Canonical_Smiles>
NC(CSCP(=O)(O)O)C(=O)O

> <MMDid>
36918

> <Molecular_Formula>
C4H10NO5PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.001732

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    0.6350   -3.3000    0.0000 C   0  0
    1.3500   -2.8880    0.0000 N   0  0
    2.0640   -3.3000    0.0000 C   0  0
    1.3500   -2.0620    0.0000 C   0  0
    0.6350   -1.6500    0.0000 C   0  0
    0.6350   -0.8250    0.0000 C   0  0
   -0.0790   -0.4120    0.0000 O   0  0
   -0.0790    0.4120    0.0000 C   0  0
    0.6350    0.8250    0.0000 C   0  0
    0.6350    1.6500    0.0000 C   0  0
    1.3500    2.0620    0.0000 O   0  0
   -0.0790    2.0620    0.0000 S   0  0
   -0.7940    1.6500    0.0000 C   0  0
   -1.5080    2.0620    0.0000 C   0  0
   -2.2230    1.6500    0.0000 C   0  0
   -2.2230    0.8250    0.0000 C   0  0
   -1.5080    0.4120    0.0000 C   0  0
   -0.7940    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 18  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02462

> <Synonyms>
Thiocoumarin

> <Origin>
Drug

> <PreferredName>
Thiocoumarin

> <Canonical_Smiles>
CN(C)CCCOC1=CC(=O)Sc2ccccc12

> <MMDid>
36919

> <Molecular_Formula>
C14H17NO2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.098

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  3
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 C   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 C   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02463

> <Synonyms>
2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine

> <Origin>
Drug

> <PreferredName>
2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3ccccc3O

> <MMDid>
36920

> <Molecular_Formula>
C15H14N3O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
252.114236

$$$$

  SciTegic01210910592D

 25 24  0  0  1  0            999 V2000
    8.3090    0.7850    0.0000 C   0  0
    7.6300    0.3150    0.0000 C   0  0
    6.8840    0.6670    0.0000 C   0  0
    6.2060    0.1970    0.0000 C   0  0
    5.4600    0.5500    0.0000 C   0  0
    4.7820    0.0800    0.0000 C   0  0
    4.0360    0.4320    0.0000 C   0  0
    3.3580   -0.0380    0.0000 C   0  0
    2.6120    0.3150    0.0000 C   0  0
    1.9340   -0.1550    0.0000 C   0  0
    1.1880    0.1970    0.0000 C   0  0
    0.5100   -0.2720    0.0000 C   0  0
   -0.2360    0.0800    0.0000 C   0  0
   -0.9140   -0.3900    0.0000 C   0  0
   -1.6600   -0.0380    0.0000 C   0  0
   -2.3380   -0.5070    0.0000 C   0  0
   -3.0840   -0.1550    0.0000 C   0  0
   -3.7620   -0.6250    0.0000 C   0  0
   -4.5080   -0.2720    0.0000 C   0  0
   -5.1860   -0.7420    0.0000 C   0  0
   -5.9320   -0.3900    0.0000 P   0  0
   -6.2850   -1.1360    0.0000 F   0  0
   -5.5800    0.3560    0.0000 O   0  0
   -6.6780   -0.0380    0.0000 O   0  0
   -6.7460    0.7850    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02465

> <Synonyms>
Methoxy arachidonyl fluorophosphonate

> <Origin>
Drug

> <PreferredName>
Methoxy arachidonyl fluorophosphonate

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCCP(=O)(F)OC

> <MMDid>
36921

> <Molecular_Formula>
C21H36FO2P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.2436952

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    2.1760   -3.2480    0.0000 C   0  0
    1.9320   -2.4600    0.0000 C   0  0
    1.6880   -3.2480    0.0000 C   0  0
    2.6460   -2.0470    0.0000 C   0  0
    2.6460   -1.2220    0.0000 C   0  0
    1.9320   -0.8100    0.0000 C   0  0
    1.6880   -0.0220    0.0000 C   0  0
    2.1760   -0.0220    0.0000 C   0  0
    1.2170   -1.2220    0.0000 C   0  0
    0.5030   -0.8100    0.0000 C   0  0
   -0.2120   -1.2220    0.0000 C   0  0
   -0.2120   -2.0470    0.0000 C   0  0
    0.5030   -2.4600    0.0000 C   0  0
    1.2170   -2.0470    0.0000 C   0  0
   -0.9260   -0.8100    0.0000 C   0  0
   -1.6410   -1.2220    0.0000 O   0  0
   -0.9260    0.0150    0.0000 C   0  0
   -1.6410    0.4280    0.0000 C   0  0
   -1.6410    1.2530    0.0000 C   0  0
   -0.9260    1.6650    0.0000 C   0  0
   -0.9260    2.4900    0.0000 C   0  0
   -1.6410    2.9030    0.0000 C   0  0
   -2.3550    2.4900    0.0000 C   0  0
   -2.3550    1.6650    0.0000 C   0  0
   -1.6410    3.7280    0.0000 C   0  0
   -2.3550    4.1400    0.0000 O   0  0
   -0.9260    4.1400    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 14  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 11 15  1  0
 12 13  2  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02466

> <Synonyms>
4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)\C=C\c3ccc(cc3)C(=O)O

> <MMDid>
36922

> <Molecular_Formula>
C24H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.188195

$$$$

  SciTegic01210910592D

 49 57  0  0  1  0            999 V2000
   -2.8840   -1.2130    0.0000 C   0  0
   -2.0400   -0.2470    0.0000 C   0  0
   -1.6190   -1.9770    0.0000 C   0  0
   -2.2990   -2.4090    0.0000 C   0  0
   -1.8340   -3.0840    0.0000 C   0  0
   -0.6110    0.5780    0.0000 C   0  0
   -0.2020   -2.2190    0.0000 C   0  0
    0.5240   -1.9570    0.0000 C   0  0
    0.6970   -1.1380    0.0000 N   0  0
    1.5420   -1.1420    0.0000 C   0  0
    1.9530   -0.4670    0.0000 C   0  0
    1.6000    0.2800    0.0000 C   0  0
    1.8990    1.1450    0.0000 C   0  0
    1.2470    1.5980    0.0000 C   0  0
    0.6510    2.1530    0.0000 C   0  0
    0.6780    1.1670    0.0000 C   0  0
    0.7910    0.3190    0.0000 N   0  3
    0.1040   -0.6590    0.0000 Fe  0  0
   -2.5330    0.4100    0.0000 N   0  0
   -0.5680    1.1440    0.0000 C   0  0
    0.0610    1.5220    0.0000 C   0  0
   -1.3210    1.1820    0.0000 C   0  0
   -1.8190   -0.8270    0.0000 C   0  0
   -2.1100   -0.3590    0.0000 C   0  0
   -2.8970   -0.1010    0.0000 C   0  0
   -1.8190   -0.0020    0.0000 C   0  0
   -1.3250   -1.4840    0.0000 C   0  0
   -0.3900   -0.0020    0.0000 C   0  0
   -1.9680    1.9000    0.0000 C   0  0
   -2.5950    2.4020    0.0000 C   0  0
   -3.3610    2.0980    0.0000 C   0  0
   -3.4810    1.2770    0.0000 C   0  0
   -2.8400    0.7730    0.0000 C   0  0
   -1.3250   -0.6590    0.0000 C   0  0
   -0.6110   -0.2470    0.0000 N   0  3
   -0.9210    1.9070    0.0000 C   0  0
    1.6680    2.0340    0.0000 C   0  0
    2.0150    2.7890    0.0000 C   0  0
    1.7200    3.5650    0.0000 C   0  0
    0.9540    3.8550    0.0000 O   0  0
    2.4120    4.0070    0.0000 O   0  0
    1.8480   -1.9480    0.0000 C   0  0
    2.6300   -2.2910    0.0000 C   0  0
    3.2270   -1.7170    0.0000 C   0  0
    4.0060   -1.9850    0.0000 C   0  0
    4.1730   -2.7920    0.0000 O   0  0
    4.6150   -1.4300    0.0000 O   0  0
    1.2050   -2.4490    0.0000 C   0  0
    1.1540   -3.3020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 34  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  6  7  2  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  8 48  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 10 42  2  0
 11 12  2  0
 12 13  1  0
 12 17  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 19 26  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 22 36  1  0
 23 24  1  0
 23 26  1  0
 24 25  2  0
 26 27  2  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 34 35  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 42 48  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 48 49  1  0
M  CHG  2  17   1  35   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02468

> <Synonyms>
12-Phenylheme

> <Origin>
Drug

> <PreferredName>
12-Phenylheme

> <Canonical_Smiles>
CC1C(C=C)C2=Cc3c(C)c(CCC(=O)O)c4C=C5C(=C(C)C6=[N+]5[Fe]7(N8C(=C6)C(=C(C=C)C8=C(C1=[N+]27)c9ccccc9)C)n34)CCC(=O)O

> <MMDid>
36923

> <Molecular_Formula>
C40H38FeN4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
692.2300188

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.1300   -1.7250    0.0000 C   0  0
    0.1300   -0.9000    0.0000 C   0  0
    0.8440   -0.4880    0.0000 O   0  0
    0.8440    0.3380    0.0000 C   0  0
    1.5590    0.7500    0.0000 O   0  0
    0.1300    0.7500    0.0000 C   0  0
    0.1300    1.5750    0.0000 O   0  0
   -0.5850    0.3380    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -0.5850   -0.4880    0.0000 C   0  0
   -1.2990   -0.9000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02469
DB03439

> <Synonyms>
4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside
4,6-Dideoxy-4-Amino-Alpha-D-Glucose

> <Origin>
Drug
Drug

> <PreferredName>
4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside

> <Canonical_Smiles>
CC1OC(O)C(O)C(O)C1N

> <MMDid>
36924

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
   -1.0320   -0.9620    0.0000 O   0  0
   -0.3180   -0.5500    0.0000 C   0  0
    0.3970   -0.9620    0.0000 C   0  0
    0.3970   -1.7880    0.0000 O   0  0
    1.1110   -2.2000    0.0000 P   0  0
    1.5240   -1.4860    0.0000 O   0  0
    0.6990   -2.9140    0.0000 O   0  0
    1.8260   -2.6120    0.0000 O   0  0
   -0.3180    0.2750    0.0000 C   0  0
    0.3970    0.6880    0.0000 O   0  0
    0.3970    1.5120    0.0000 C   0  0
    1.1110    1.9250    0.0000 O   0  0
   -0.3180    1.9250    0.0000 C   0  0
   -0.3180    2.7500    0.0000 O   0  0
   -1.0320    1.5120    0.0000 C   0  0
   -1.7460    1.9250    0.0000 O   0  0
   -1.0320    0.6880    0.0000 C   0  0
   -1.7460    0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02470

> <Synonyms>
D-Glycero-D-Mannopyranose-7-Phosphate

> <Origin>
Drug

> <PreferredName>
D-Glycero-D-Mannopyranose-7-Phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C1OC(O)C(O)C(O)C1O

> <MMDid>
36925

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 O   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 N   0  0
    0.7240    1.0700    0.0000 C   0  0
    0.2390    1.7380    0.0000 N   0  0
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 O   0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02472

> <Synonyms>
6-Hydroxy-7,8-Dihydro Purine Nucleoside

> <Origin>
Drug

> <PreferredName>
6-Hydroxy-7,8-Dihydro Purine Nucleoside

> <Canonical_Smiles>
OCC1OC(C(O)C1O)N2CNc3c(O)ncnc23

> <MMDid>
36926

> <Molecular_Formula>
C10H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.096421

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    2.4880   -0.8390    0.0000 C   0  0
    3.2030   -0.4270    0.0000 C   0  0
    3.9170   -0.8390    0.0000 C   0  0
    3.2030    0.3980    0.0000 C   0  0
    3.9170    0.8110    0.0000 N   0  0
    3.9170    1.6360    0.0000 C   0  0
    3.2030    2.0480    0.0000 C   0  0
    2.4880    1.6360    0.0000 C   0  0
    1.7740    2.0480    0.0000 C   0  0
    1.0590    1.6360    0.0000 C   0  0
    1.0590    0.8110    0.0000 C   0  0
    0.3450    0.3980    0.0000 N   0  0
   -0.3700    0.8110    0.0000 C   0  0
   -0.3700    1.6360    0.0000 O   0  0
   -1.0840    0.3980    0.0000 C   0  0
   -1.7980    0.8110    0.0000 C   0  0
   -2.5130    0.3980    0.0000 C   0  0
   -2.5130   -0.4270    0.0000 C   0  0
   -3.2270   -0.8390    0.0000 C   0  0
   -3.2270   -1.6640    0.0000 C   0  0
   -2.5130   -2.0770    0.0000 C   0  0
   -1.7980   -1.6640    0.0000 C   0  0
   -1.7980   -0.8390    0.0000 C   0  0
   -1.0840   -0.4270    0.0000 C   0  0
   -3.9420   -2.0770    0.0000 C   0  0
   -3.9420   -2.9020    0.0000 N   0  0
   -4.6560   -1.6640    0.0000 N   0  0
    1.7740    0.3980    0.0000 C   0  0
    2.4880    0.8110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4 29  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 29  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 28  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02473

> <Synonyms>
6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Origin>
Drug

> <PreferredName>
6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Canonical_Smiles>
CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12

> <MMDid>
36927

> <Molecular_Formula>
C24H24N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.195011

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    2.5010   -5.4660    0.0000 C   0  0
    2.5010   -4.6410    0.0000 O   0  0
    1.7860   -4.2280    0.0000 C   0  0
    1.0720   -4.6410    0.0000 O   0  0
    1.7860   -3.4030    0.0000 N   0  0
    1.0720   -2.9910    0.0000 C   0  0
    1.0720   -2.1660    0.0000 C   0  0
    0.3570   -1.7530    0.0000 C   0  0
    0.3570   -0.9280    0.0000 C   0  0
   -0.3570   -0.5160    0.0000 C   0  0
   -0.3570    0.3090    0.0000 C   0  0
    0.3570    0.7220    0.0000 O   0  0
   -1.0720    0.7220    0.0000 N   0  0
   -1.0720    1.5470    0.0000 C   0  0
   -0.3570    1.9590    0.0000 O   0  0
   -0.3570    2.7840    0.0000 C   0  0
    0.3570    3.1970    0.0000 C   0  0
    1.0720    2.7840    0.0000 O   0  0
   -1.0720    3.1970    0.0000 C   0  0
   -1.0720    4.0220    0.0000 O   0  0
   -1.7860    2.7840    0.0000 C   0  0
   -2.5010    3.1970    0.0000 O   0  0
   -1.7860    1.9590    0.0000 C   0  0
   -2.5010    1.5470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02474

> <Synonyms>
Bmsc-0013

> <Origin>
Drug

> <PreferredName>
Bmsc-0013

> <Canonical_Smiles>
COC(=O)NCCCCCC(=O)NC1OC(CO)C(O)C(O)C1O

> <MMDid>
36928

> <Molecular_Formula>
C14H26N2O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.168918

$$$$

  SciTegic01210910592D

 43 45  0  0  1  0            999 V2000
    7.0690   -4.1100    0.0000 C   0  0
    7.3240   -3.3250    0.0000 C   0  0
    8.1090   -3.0700    0.0000 N   0  0
    8.1090   -2.2460    0.0000 C   0  0
    7.3240   -1.9900    0.0000 C   0  0
    6.8390   -2.6580    0.0000 N   0  0
    6.0140   -2.6580    0.0000 C   0  0
    5.6020   -1.9440    0.0000 C   0  0
    4.7770   -1.9440    0.0000 C   0  0
    4.3640   -1.2290    0.0000 C   0  0
    3.5390   -1.2290    0.0000 C   0  0
    3.1270   -0.5140    0.0000 C   0  0
    2.3020   -0.5140    0.0000 C   0  0
    1.8890   -1.2290    0.0000 C   0  0
    1.0640   -1.2290    0.0000 C   0  0
    0.6520   -0.5140    0.0000 C   0  0
    1.0640    0.2000    0.0000 O   0  0
   -0.1730   -0.5140    0.0000 N   0  0
   -0.5860    0.2000    0.0000 C   0  0
   -0.1730    0.9140    0.0000 C   0  0
    0.6520    0.9140    0.0000 O   0  0
   -1.4110    0.2000    0.0000 C   0  0
   -1.8230   -0.5140    0.0000 O   0  0
   -1.8230    0.9140    0.0000 N   0  0
   -2.6480    0.9140    0.0000 C   0  0
   -3.0610    0.2000    0.0000 C   0  0
   -3.8860    0.2000    0.0000 C   0  0
   -4.2980   -0.5140    0.0000 C   0  0
   -5.1230   -0.5140    0.0000 C   0  0
   -5.5360   -1.2290    0.0000 N   0  0
   -3.0610    1.6290    0.0000 C   0  0
   -2.6480    2.3430    0.0000 O   0  0
   -3.8860    1.6290    0.0000 N   0  0
   -4.2980    2.3430    0.0000 C   0  0
   -5.1230    2.3430    0.0000 C   0  0
   -5.5360    3.0580    0.0000 C   0  0
   -5.1230    3.7720    0.0000 C   0  0
   -5.5360    4.4870    0.0000 C   0  0
   -6.3610    4.4870    0.0000 C   0  0
   -6.7730    3.7720    0.0000 C   0  0
   -6.3610    3.0580    0.0000 C   0  0
    2.3020   -1.9440    0.0000 C   0  0
    3.1270   -1.9440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 43  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 42  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02477

> <Synonyms>
[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine

> <Origin>
Drug

> <PreferredName>
[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine

> <Canonical_Smiles>
Cc1nccn1CCCCc2ccc(CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCCC3)cc2

> <MMDid>
36929

> <Molecular_Formula>
C33H52N6O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.405004

$$$$

  SciTegic01210910592D

 27 30  0  0  1  0            999 V2000
    0.6430    1.4090    0.0000 C   0  0
    0.9080    0.5470    0.0000 C   0  0
    0.1640    0.9240    0.0000 C   0  0
   -0.5130    0.5480    0.0000 C   0  0
   -0.9910    1.2120    0.0000 O   0  0
   -0.5310   -0.3160    0.0000 C   0  0
   -1.1070    0.1570    0.0000 F   0  0
    0.1610   -0.7070    0.0000 C   0  0
    0.1350   -1.5510    0.0000 C   0  0
   -0.5800   -1.9650    0.0000 C   0  0
   -1.2760   -1.5500    0.0000 C   0  0
   -1.9280   -2.0430    0.0000 C   0  0
   -2.6810   -1.7210    0.0000 C   0  0
   -3.4370   -1.9920    0.0000 O   0  0
   -2.7990   -0.8940    0.0000 C   0  0
   -2.1600   -0.4380    0.0000 C   0  0
   -1.3320   -0.7350    0.0000 C   0  0
   -1.7430    0.0950    0.0000 C   0  0
    0.9080   -0.2800    0.0000 C   0  0
    1.7170   -0.5320    0.0000 C   0  0
    2.1960    0.1340    0.0000 C   0  0
    1.7260    0.8090    0.0000 C   0  0
    1.4140    1.5820    0.0000 O   0  0
    2.3120    1.4680    0.0000 C   0  0
    2.1850    2.3130    0.0000 O   0  0
    3.1340    1.3880    0.0000 C   0  0
    3.4740    2.1390    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  2 22  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6 17  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02478

> <Synonyms>
9alpha-Fluorocortisol

> <Origin>
Drug

> <PreferredName>
9alpha-Fluorocortisol

> <Canonical_Smiles>
CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO

> <MMDid>
36930

> <Molecular_Formula>
C21H29FO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.1999032

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   -0.2810    1.1060    0.0000 C   0  0
   -0.8330    0.4930    0.0000 C   0  0
   -0.5780   -0.2920    0.0000 C   0  0
    0.2290   -0.4630    0.0000 N   0  0
    0.4840   -1.2480    0.0000 C   0  0
   -0.0680   -1.8610    0.0000 O   0  0
    1.2910   -1.4190    0.0000 C   0  0
    1.5460   -2.2040    0.0000 C   0  0
    2.3530   -2.3750    0.0000 C   0  0
    2.9050   -1.7620    0.0000 C   0  0
    2.6500   -0.9780    0.0000 C   0  0
    1.8430   -0.8060    0.0000 C   0  0
    3.7120   -1.9340    0.0000 S   0  0
    3.8840   -1.1270    0.0000 N   0  0
    3.5410   -2.7410    0.0000 O   0  0
    4.5190   -2.1050    0.0000 O   0  0
   -1.6400    0.6650    0.0000 C   0  0
   -1.8940    1.4490    0.0000 N   0  0
   -1.4100    2.1170    0.0000 C   0  0
   -1.8940    2.7840    0.0000 C   0  0
   -2.6790    2.5290    0.0000 C   0  0
   -3.3940    2.9420    0.0000 C   0  0
   -4.1080    2.5290    0.0000 C   0  0
   -4.1080    1.7040    0.0000 C   0  0
   -3.3940    1.2920    0.0000 C   0  0
   -2.6790    1.7040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 17 18  1  0
 18 19  1  0
 18 26  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02479
DB03950

> <Synonyms>
(R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
(S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

> <Origin>
Drug
Drug

> <PreferredName>
(R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

> <Canonical_Smiles>
CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3ccccc23

> <MMDid>
36931

> <Molecular_Formula>
C19H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.130363

$$$$

  SciTegic01210910592D

 38 42  0  0  1  0            999 V2000
    5.3340   -0.2760    0.0000 O   0  0
    4.9210   -0.9900    0.0000 C   0  0
    4.1000   -1.0760    0.0000 O   0  0
    3.9290   -1.8830    0.0000 C   0  0
    3.1750   -2.2190    0.0000 C   0  0
    2.5080   -1.7340    0.0000 O   0  0
    1.7540   -2.0690    0.0000 P   0  0
    2.0900   -2.8230    0.0000 O   0  0
    1.4190   -1.3160    0.0000 O   0  0
    1.0000   -2.4050    0.0000 O   0  0
    0.3330   -1.9200    0.0000 P   0  0
   -0.1520   -2.5870    0.0000 O   0  0
    0.8180   -1.2530    0.0000 O   0  0
   -0.3340   -1.4350    0.0000 O   0  0
   -0.2480   -0.6150    0.0000 C   0  0
   -0.9160   -0.1300    0.0000 C   0  0
   -0.9160    0.6950    0.0000 O   0  0
   -1.7000    0.9500    0.0000 C   0  0
   -2.1850    0.2830    0.0000 C   0  0
   -3.0100    0.2830    0.0000 O   0  0
   -1.7000   -0.3850    0.0000 C   0  0
   -1.9550   -1.1690    0.0000 O   0  0
   -1.9550    1.7350    0.0000 N   0  0
   -1.4700    2.4020    0.0000 C   0  0
   -1.9550    3.0700    0.0000 N   0  0
   -2.7400    2.8150    0.0000 C   0  0
   -3.4540    3.2270    0.0000 C   0  0
   -3.6260    4.0340    0.0000 N   0  0
   -4.4460    4.1200    0.0000 C   0  0
   -4.7820    3.3670    0.0000 C   0  0
   -4.1690    2.8150    0.0000 N   0  0
   -4.1690    1.9900    0.0000 C   0  0
   -3.4540    1.5770    0.0000 N   0  0
   -2.7400    1.9900    0.0000 C   0  0
    4.6440   -2.2960    0.0000 C   0  0
    4.7300   -3.1160    0.0000 O   0  0
    5.2570   -1.7440    0.0000 C   0  0
    6.0640   -1.9150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 37  1  0
  3  4  1  0
  4  5  1  0
  4 35  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 23 34  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 34  2  0
 27 28  2  0
 27 31  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02483

> <Synonyms>
Etheno-Nad

> <Origin>
Drug

> <PreferredName>
Etheno-Nad

> <Canonical_Smiles>
OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)n3cnc4c3ncn5ccnc45)C(O)C1O

> <MMDid>
36932

> <Molecular_Formula>
C17H23N5O14P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.071679

$$$$

  SciTegic01210910592D

 41 43  0  0  1  0            999 V2000
   -2.6480   -1.4520    0.0000 C   0  0
   -3.2610   -2.0050    0.0000 C   0  0
   -4.0680   -2.1760    0.0000 O   0  0
   -2.7090   -2.6180    0.0000 N   0  0
   -1.9020   -2.4460    0.0000 C   0  0
   -1.3500   -3.0590    0.0000 C   0  0
   -1.6050   -3.8440    0.0000 O   0  0
   -0.5430   -2.8880    0.0000 C   0  0
   -0.2880   -2.1030    0.0000 C   0  0
   -0.8400   -1.4900    0.0000 O   0  0
   -1.6470   -1.6620    0.0000 C   0  0
   -2.1990   -1.0480    0.0000 C   0  0
   -3.0060   -1.2200    0.0000 O   0  0
   -1.9440   -0.2640    0.0000 C   0  0
   -1.1380   -0.0920    0.0000 O   0  0
   -2.4960    0.3490    0.0000 C   0  0
   -2.2420    1.1340    0.0000 O   0  0
    0.5190   -1.9320    0.0000 O   0  0
    0.7740   -1.1470    0.0000 P   0  0
    1.5580   -1.4020    0.0000 O   0  0
   -0.0110   -0.8920    0.0000 O   0  0
    1.0280   -0.3620    0.0000 O   0  0
    0.4760    0.2510    0.0000 C   0  0
    0.7310    1.0360    0.0000 C   0  0
    1.5160    1.2900    0.0000 O   0  0
    1.5160    2.1150    0.0000 C   0  0
    0.7310    2.3700    0.0000 C   0  0
    0.4760    3.1550    0.0000 O   0  0
    0.2460    1.7030    0.0000 C   0  0
   -0.5790    1.7030    0.0000 O   0  0
    2.1830    2.6000    0.0000 N   0  0
    2.9370    2.2650    0.0000 C   0  0
    3.6040    2.7500    0.0000 C   0  0
    3.5180    3.5700    0.0000 C   0  0
    2.7650    3.9060    0.0000 N   0  0
    2.0970    3.4210    0.0000 C   0  0
    1.3440    3.7560    0.0000 O   0  0
    4.1860    4.0550    0.0000 N   0  0
    0.4960   -2.3580    0.0000 C   0  0
    1.1090   -1.8060    0.0000 O   0  0
    0.6680   -3.1650    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
  9 39  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 36  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 38  1  0
 35 36  1  0
 36 37  2  0
 39 40  1  0
 39 41  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02485

> <Synonyms>
Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid

> <Origin>
Drug

> <PreferredName>
Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=NC3=O)N)(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
36933

> <Molecular_Formula>
C20H31N4O16P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.147273

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    2.5010    0.2060    0.0000 O   0  0
    1.7860   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 S   0  0
   -0.3570    0.2060    0.0000 S   0  0
   -1.0720   -0.2060    0.0000 C   0  0
   -1.7860    0.2060    0.0000 C   0  0
   -2.5010   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02486

> <Synonyms>
2-Hydroxyethyl Disulfide

> <Origin>
Drug

> <PreferredName>
2-Hydroxyethyl Disulfide

> <Canonical_Smiles>
OCCSSCCO

> <MMDid>
36934

> <Molecular_Formula>
C4H10O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.012222

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    1.9800    0.3100    0.0000 C   0  0
    2.1020   -0.5060    0.0000 C   0  0
    2.8690   -0.8080    0.0000 C   0  0
    1.4560   -1.0200    0.0000 C   0  0
    0.6880   -0.7170    0.0000 C   0  0
    0.4820    0.0820    0.0000 N   0  0
   -0.3420    0.1320    0.0000 C   0  0
   -0.9700    0.6660    0.0000 O   0  0
   -0.5590    0.9280    0.0000 C   0  0
   -1.3570    1.1370    0.0000 N   0  0
    0.0210    1.5140    0.0000 C   0  0
    0.8190    1.3050    0.0000 C   0  0
   -0.1970    2.3100    0.0000 O   0  0
   -0.6440   -0.6350    0.0000 N   0  0
   -1.4430   -0.8420    0.0000 C   0  0
   -2.0210   -0.2530    0.0000 C   0  0
   -2.8200   -0.4600    0.0000 O   0  0
   -0.0070   -1.1600    0.0000 C   0  0
   -0.0580   -1.9840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 14  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 14 18  1  0
 15 16  1  0
 16 17  2  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02488

> <Synonyms>
1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

> <Origin>
Drug

> <PreferredName>
1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

> <Canonical_Smiles>
CC(C)CC1=NC(O)(C(N)C(C)O)N(CC=O)C1=O

> <MMDid>
36935

> <Molecular_Formula>
C12H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.153207

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    1.3120   -1.4000    0.0000 C   0  0
    1.0570   -0.6150    0.0000 N   0  0
    1.5420    0.0520    0.0000 C   0  0
    1.0570    0.7200    0.0000 N   0  0
    0.2720    0.4650    0.0000 C   0  0
   -0.4420    0.8770    0.0000 C   0  0
   -0.4420    1.7020    0.0000 O   0  0
   -1.1570    0.4650    0.0000 N   0  0
   -1.1570   -0.3600    0.0000 C   0  0
   -1.8710   -0.7730    0.0000 N   0  0
   -0.4420   -0.7730    0.0000 N   0  0
    0.2720   -0.3600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02489

> <Synonyms>
9-Methylguanine

> <Origin>
Drug

> <PreferredName>
9-Methylguanine

> <Canonical_Smiles>
Cn1cnc2c(O)nc(N)nc12

> <MMDid>
36936

> <Molecular_Formula>
C6H7N5O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.06506

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   -0.4210   -0.8740    0.0000 C   0  0
   -0.3260   -0.0550    0.0000 N   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 N   0  0
   -1.7460    0.1090    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02490

> <Synonyms>
(Diaminomethyl-Methyl-Amino)-Acetic Acid

> <Origin>
Drug

> <PreferredName>
(Diaminomethyl-Methyl-Amino)-Acetic Acid

> <Canonical_Smiles>
CN(CC(=O)O)C(N)N

> <MMDid>
36937

> <Molecular_Formula>
C4H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.085127

$$$$

  SciTegic01210910592D

 32 35  0  0  0  0            999 V2000
   -1.0500   -2.5780    0.0000 C   0  0
   -1.8760   -2.5780    0.0000 C   0  0
   -2.7000   -2.5780    0.0000 C   0  0
   -1.8760   -3.4030    0.0000 N   0  0
   -1.8760   -1.7530    0.0000 C   0  0
   -1.1610   -1.3410    0.0000 C   0  0
   -1.1610   -0.5160    0.0000 C   0  0
   -1.8760   -0.1030    0.0000 C   0  0
   -2.5900   -0.5160    0.0000 C   0  0
   -2.5900   -1.3410    0.0000 C   0  0
   -1.8760    0.7220    0.0000 C   0  0
   -1.1610    1.1340    0.0000 N   0  0
   -1.1610    1.9590    0.0000 C   0  0
   -0.4460    2.3720    0.0000 N   0  0
    0.2680    1.9590    0.0000 C   0  0
    0.2680    1.1340    0.0000 C   0  0
    0.9820    0.7220    0.0000 C   0  0
    1.6970    1.1340    0.0000 C   0  0
    2.4110    0.7220    0.0000 C   0  0
    2.4110   -0.1030    0.0000 C   0  0
    3.1260   -0.5160    0.0000 N   0  0
    3.1260   -1.3410    0.0000 C   0  0
    3.8400   -1.7530    0.0000 C   0  0
    4.5550   -1.3410    0.0000 O   0  0
    4.5550   -0.5160    0.0000 C   0  0
    3.8400   -0.1030    0.0000 C   0  0
    1.6970    1.9590    0.0000 C   0  0
    0.9820    2.3720    0.0000 C   0  0
   -1.8760    2.3720    0.0000 N   0  0
   -2.5900    1.9590    0.0000 C   0  0
   -2.5900    1.1340    0.0000 C   0  0
   -3.3040    0.7220    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 31  2  0
 12 13  2  0
 13 14  1  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 28  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 27  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02491

> <Synonyms>
4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine

> <Origin>
Drug

> <PreferredName>
4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine

> <Canonical_Smiles>
CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl

> <MMDid>
36938

> <Molecular_Formula>
C25H30ClN5O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.21388771

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -2.1690    0.9800    0.0000 O   0  0
   -1.3780    0.7460    0.0000 C   0  0
   -1.1860   -0.0560    0.0000 C   0  0
   -1.7840   -0.6240    0.0000 O   0  0
   -2.5750   -0.3900    0.0000 S   0  0
   -2.8090   -1.1810    0.0000 O   0  0
   -2.3410    0.4010    0.0000 O   0  0
   -3.3660   -0.1560    0.0000 O   0  5
   -0.3950   -0.2900    0.0000 C   0  0
   -0.2020   -1.0920    0.0000 O   0  0
    0.2040    0.2780    0.0000 C   0  0
    0.9950    0.0440    0.0000 N   0  0
    1.2700   -0.7340    0.0000 C   0  0
    2.0950   -0.7120    0.0000 C   0  0
    2.5970   -1.3670    0.0000 O   0  0
    2.3290    0.0790    0.0000 C   0  0
    3.1070    0.3540    0.0000 O   0  0
    1.6490    0.5460    0.0000 C   0  0
    1.6280    1.3710    0.0000 C   0  0
    2.3310    1.8020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  CHG  1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02492

> <Synonyms>
Ghavamiol

> <Origin>
Drug

> <PreferredName>
Ghavamiol

> <Canonical_Smiles>
OCC(OS(=O)(=O)[O-])C(O)CN1CC(O)C(O)C1CO

> <MMDid>
36939

> <Molecular_Formula>
C9H18NO9S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
316.069681

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    3.8310   -2.8820    0.0000 O   0  0
    3.5760   -2.0980    0.0000 C   0  0
    2.7690   -1.9260    0.0000 C   0  0
    2.5140   -1.1420    0.0000 C   0  0
    1.7070   -0.9700    0.0000 C   0  0
    1.4520   -0.1860    0.0000 N   0  0
    1.9370    0.4820    0.0000 C   0  0
    1.4520    1.1490    0.0000 N   0  0
    0.6670    0.8940    0.0000 C   0  0
   -0.0470    1.3070    0.0000 C   0  0
   -0.0470    2.1320    0.0000 O   0  0
   -0.7620    0.8940    0.0000 N   0  0
   -0.7620    0.0700    0.0000 C   0  0
   -0.0470   -0.3430    0.0000 N   0  0
    0.6670    0.0700    0.0000 C   0  0
   -1.4760   -0.3430    0.0000 N   0  0
   -2.1910    0.0700    0.0000 C   0  0
   -2.1910    0.8940    0.0000 C   0  0
   -2.9050    1.3070    0.0000 C   0  0
   -3.6200    0.8940    0.0000 C   0  0
   -3.6200    0.0700    0.0000 C   0  0
   -2.9050   -0.3430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02495

> <Synonyms>
9-(4-Hydroxybutyl)-N2-Phenylguanine

> <Origin>
Drug

> <PreferredName>
9-(4-Hydroxybutyl)-N2-Phenylguanine

> <Canonical_Smiles>
OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3

> <MMDid>
36940

> <Molecular_Formula>
C15H17N5O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.138225

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   -2.1000   -1.0550    0.0000 N   0  0
   -2.0050   -0.2360    0.0000 C   0  0
   -1.2480    0.0920    0.0000 C   0  0
   -0.5860   -0.4000    0.0000 O   0  0
    0.1720   -0.0720    0.0000 P   0  0
   -0.1560    0.6850    0.0000 O   0  0
    0.4990   -0.8290    0.0000 O   0  0
    0.9290    0.2560    0.0000 O   0  0
    1.5910   -0.2360    0.0000 C   0  0
    2.3480    0.0920    0.0000 C   0  0
    2.4430    0.9120    0.0000 O   0  0
    3.0100   -0.4000    0.0000 C   0  0
    3.7680   -0.0720    0.0000 O   0  0
   -2.6680    0.2560    0.0000 C   0  0
   -2.5730    1.0760    0.0000 O   0  0
   -3.4250   -0.0720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02497

> <Synonyms>
L-Alpha-Glycerophosphorylserine

> <Origin>
Drug

> <PreferredName>
L-Alpha-Glycerophosphorylserine

> <Canonical_Smiles>
NC(COP(=O)(O)OCC(O)CO)C(=O)O

> <MMDid>
36941

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 N   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 O   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 C   0  0
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 N   0  3
    4.7600   -0.2020    0.0000 C   0  0
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 C   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  0
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  0
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02498

> <Synonyms>
Carba-Nicotinamide-Adenine-Dinucleotide

> <Origin>
Drug

> <PreferredName>
Carba-Nicotinamide-Adenine-Dinucleotide

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2CC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
36942

> <Molecular_Formula>
C22H29N7O13P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.129862

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    8.5990   -0.2500    0.0000 O   0  0
    7.7330    1.2500    0.0000 O   0  0
    2.5370    0.2500    0.0000 O   0  0
    6.8670   -1.2500    0.0000 N   0  0
    5.1350   -0.2500    0.0000 N   0  0
    3.4030   -0.2500    0.0000 N   0  0
    4.2690    1.2500    0.0000 N   0  0
    6.8670   -0.2500    0.0000 C   0  0  1  0  0  0
    6.0010    0.2500    0.0000 C   0  0
    7.7330    0.2500    0.0000 C   0  0
    4.2690    0.2500    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  6  1  0
  8  4  1  1
  5  9  1  0
  5 11  2  0
  6 11  1  0
  7 11  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02499

> <Synonyms>
Dinor-N(Omega)-Hydroxy-L-Arginine

> <Origin>
Drug

> <PreferredName>
Dinor-N(Omega)-Hydroxy-L-Arginine

> <Canonical_Smiles>
N[C@@H](C\N=C(/N)\NO)C(=O)O

> <MMDid>
36943

> <Molecular_Formula>
C4H10N4O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.075291

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   -0.9050   -1.5120    0.0000 C   0  0
   -0.9050   -0.6880    0.0000 C   0  0
   -0.1900   -0.2750    0.0000 C   0  0
    0.5240   -0.6880    0.0000 C   0  0
    1.2380   -0.2750    0.0000 C   0  0
    1.2380    0.5500    0.0000 C   0  0
    1.9530    0.9620    0.0000 O   0  0
    1.9530   -0.6880    0.0000 C   0  0
    2.6670   -0.2750    0.0000 O   0  0
   -0.1900    0.5500    0.0000 N   0  0
   -0.9050    0.9620    0.0000 C   0  0
   -0.9050    1.7880    0.0000 O   0  0
   -1.6200    0.5500    0.0000 N   0  0
   -1.6200   -0.2750    0.0000 C   0  0
   -2.3340   -0.6880    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02500

> <Synonyms>
6-(Dihydroxy-Isobutyl)-Thymine

> <Origin>
Drug

> <PreferredName>
6-(Dihydroxy-Isobutyl)-Thymine

> <Canonical_Smiles>
CC1=C(CC(CO)CO)NC(=O)NC1=O

> <MMDid>
36944

> <Molecular_Formula>
C9H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.095358

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    2.6310   -0.1850    0.0000 N   0  0
    1.9170   -0.5970    0.0000 C   0  0
    1.2020   -0.1850    0.0000 N   0  0
    0.4880   -0.5970    0.0000 C   0  0
   -0.2970   -0.3420    0.0000 N   0  0
   -0.5520    0.4420    0.0000 C   0  0
   -0.0670    1.1100    0.0000 C   0  0
   -0.5520    1.7770    0.0000 C   0  0
   -0.2970    2.5620    0.0000 O   0  0
   -1.3370    1.5220    0.0000 C   0  0
   -2.0040    2.0070    0.0000 C   0  0
   -1.9180    2.8280    0.0000 O   0  0
   -1.3370    0.6970    0.0000 O   0  0
   -0.7820   -1.0100    0.0000 C   0  0
   -1.6070   -1.0100    0.0000 O   0  0
   -0.2970   -1.6770    0.0000 N   0  0
    0.4880   -1.4220    0.0000 C   0  0
    1.2020   -1.8350    0.0000 C   0  0
    1.2020   -2.6600    0.0000 O   0  0
    1.9170   -1.4220    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 17  2  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02502

> <Synonyms>
8-Hydroxy-2'-Deoxyguanosine

> <Origin>
Drug

> <PreferredName>
8-Hydroxy-2'-Deoxyguanosine

> <Canonical_Smiles>
NC1=Nc2c(nc(O)n2C3CC(O)C(CO)O3)C(=O)N1

> <MMDid>
36945

> <Molecular_Formula>
C10H13N5O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.09167

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
   -0.9190   -2.5930    0.0000 O   0  0
   -0.2040   -2.1800    0.0000 B   0  0
    0.5100   -2.5930    0.0000 O   0  0
   -0.2040   -1.3550    0.0000 C   0  0
    0.5100   -0.9430    0.0000 C   0  0
    0.5100   -0.1180    0.0000 C   0  0
   -0.2040    0.2950    0.0000 C   0  0
   -0.2040    1.1200    0.0000 C   0  0
    0.5100    1.5320    0.0000 C   0  0
    0.5100    2.3570    0.0000 C   0  0
   -0.2040    2.7700    0.0000 O   0  0
    1.2250    2.7700    0.0000 O   0  0
   -0.9190   -0.1180    0.0000 C   0  0
   -0.9190   -0.9430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 14  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02503

> <Synonyms>
4-(Carboxyvin-2-Yl)Phenylboronic Acid

> <Origin>
Drug

> <PreferredName>
4-(Carboxyvin-2-Yl)Phenylboronic Acid

> <Canonical_Smiles>
OB(O)c1ccc(\C=C\C(=O)O)cc1

> <MMDid>
36946

> <Molecular_Formula>
C9H9BO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
9

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.063022

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
    3.1400   -0.1060    0.0000 C   0  0
    2.3150   -0.1060    0.0000 C   0  0
    1.8300    0.5620    0.0000 N   0  0
    2.0860    1.3460    0.0000 C   0  0
    1.5330    1.9590    0.0000 C   0  0
    1.7880    2.7440    0.0000 C   0  0
    1.2360    3.3570    0.0000 C   0  0
    0.4290    3.1850    0.0000 C   0  0
    0.1740    2.4010    0.0000 C   0  0
    0.7260    1.7880    0.0000 C   0  0
    1.0460    0.3060    0.0000 C   0  0
    0.3310    0.7190    0.0000 C   0  0
   -0.3830    0.3060    0.0000 C   0  0
   -0.3830   -0.5180    0.0000 C   0  0
   -1.0980   -0.9310    0.0000 O   0  0
   -1.8120   -0.5180    0.0000 C   0  0
   -2.5260   -0.9310    0.0000 C   0  0
   -3.2410   -0.5180    0.0000 C   0  0
   -3.9550   -0.9310    0.0000 P   0  0
   -3.5430   -1.6460    0.0000 O   0  0
   -4.3680   -0.2160    0.0000 O   0  0
   -4.6700   -1.3440    0.0000 O   0  0
    0.3310   -0.9310    0.0000 C   0  0
    1.0460   -0.5180    0.0000 C   0  0
    1.8300   -0.7730    0.0000 C   0  0
    2.0860   -1.5580    0.0000 C   0  0
    1.5330   -2.1710    0.0000 C   0  0
    0.7260   -2.0000    0.0000 N   0  0
    1.7880   -2.9560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 25  2  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 24  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02504

> <Synonyms>
[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid

> <Canonical_Smiles>
Cc1c(CC(=O)N)c2cc(OCCCP(=O)(O)O)ccc2n1Cc3ccccc3

> <MMDid>
36947

> <Molecular_Formula>
C21H25N2O5P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.15011

$$$$

  SciTegic01210910592D

 44 48  0  0  0  0            999 V2000
   13.2580   -0.7950    0.0000 O   0  0
    2.8660   -3.7950    0.0000 O   0  0
    3.7320   -2.2950    0.0000 O   0  0
   11.5260   -3.7950    0.0000 N   0  0
   11.5260   -0.7950    0.0000 N   0  0
   10.5560   -6.2900    0.0000 N   0  0
    9.7470   -4.8890    0.0000 N   0  0
   11.5260   -1.7950    0.0000 C   0  0
   12.3920   -2.2950    0.0000 C   0  0
   10.6600   -2.2950    0.0000 C   0  0
   12.3920   -3.2950    0.0000 C   0  0
   10.6600   -3.2950    0.0000 C   0  0
   11.5260   -4.7950    0.0000 C   0  0
   10.6600   -0.2950    0.0000 C   0  0
   12.3920   -0.2950    0.0000 C   0  0
   10.6600   -5.2950    0.0000 C   0  0
    9.7940   -0.7950    0.0000 C   0  0
   12.3920    0.7050    0.0000 C   0  0
    9.7940   -1.7950    0.0000 C   0  0
    8.9280   -0.2950    0.0000 C   0  0
   13.2580    1.2050    0.0000 C   0  0
   11.5260    1.2050    0.0000 C   0  0
    9.5780   -6.4980    0.0000 C   0  0
    8.9280   -2.2950    0.0000 C   0  0
    8.0620   -0.7950    0.0000 C   0  0
   12.3920    2.7050    0.0000 C   0  0
    9.0780   -5.6320    0.0000 C   0  0
   13.2580    2.2050    0.0000 C   0  0
   11.5260    2.2050    0.0000 C   0  0
    8.0620   -1.7950    0.0000 C   0  0
   12.3920    3.7050    0.0000 C   0  0
   13.2580    4.2050    0.0000 C   0  0
    7.1960   -2.2950    0.0000 C   0  0
   13.2580    5.2050    0.0000 C   0  0
   14.1240    5.7050    0.0000 C   0  0
    6.3300   -1.7950    0.0000 C   0  0
    7.1960   -3.2950    0.0000 C   0  0
   14.1240    6.7050    0.0000 C   0  0
    5.4640   -2.2950    0.0000 C   0  0
    6.3300   -3.7950    0.0000 C   0  0
    5.4640   -3.2950    0.0000 C   0  0
    4.5980   -3.7950    0.0000 C   0  0
    3.7320   -3.2950    0.0000 C   0  0
    2.0000   -3.2950    0.0000 C   0  0
  1 15  2  0
  2 43  1  0
  2 44  1  0
  3 43  2  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5  8  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 23  1  0
  7 16  2  0
  7 27  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 19 24  1  0
 20 25  2  0
 21 28  1  0
 22 29  2  0
 23 27  2  0
 24 30  2  0
 25 30  1  0
 26 28  2  0
 26 29  1  0
 26 31  1  0
 30 33  1  0
 31 32  1  0
 32 34  1  0
 33 36  2  0
 33 37  1  0
 34 35  1  0
 35 38  1  0
 36 39  1  0
 37 40  2  0
 39 41  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02505

> <Synonyms>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

> <Origin>
Drug

> <PreferredName>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)

> <Canonical_Smiles>
CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(Cc5ncc[nH]5)CC4

> <MMDid>
36948

> <Molecular_Formula>
C37H44N4O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.341341

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -0.0300    2.5270    0.0000 C   0  0
   -0.0300    1.7020    0.0000 O   0  0
   -0.7440    1.2890    0.0000 C   0  0
   -1.4590    1.7020    0.0000 C   0  0
   -1.4590    2.5270    0.0000 C   0  0
   -0.7440    2.9390    0.0000 C   0  0
   -0.7440    3.7640    0.0000 C   0  0
   -1.4590    4.1770    0.0000 C   0  0
   -2.1730    3.7640    0.0000 C   0  0
   -2.1730    2.9390    0.0000 C   0  0
   -0.7440    0.4640    0.0000 C   0  0
   -1.4590    0.0520    0.0000 C   0  0
   -0.0300    0.0520    0.0000 C   0  0
   -0.0300   -0.7730    0.0000 C   0  0
   -0.7440   -1.1860    0.0000 C   0  0
    0.6850   -1.1860    0.0000 C   0  0
    0.6850   -2.0110    0.0000 C   0  0
    1.3990   -2.4230    0.0000 C   0  0
    2.1140   -2.0110    0.0000 N   0  0
    1.3990   -3.2480    0.0000 C   0  0
    0.6850   -3.6610    0.0000 C   0  0
    2.1140   -3.6610    0.0000 C   0  0
    2.8280   -3.2480    0.0000 O   0  0
    2.1140   -4.4860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02506

> <Synonyms>
2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid

> <Origin>
Drug

> <PreferredName>
2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid

> <Canonical_Smiles>
COC(Cc1ccccc1)C(C)CC(C)CCC(N)C(C)C(=O)O

> <MMDid>
36949

> <Molecular_Formula>
C20H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.246044

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    1.9130    1.0510    0.0000 C   0  0
    2.1660    0.2660    0.0000 C   0  0
    2.9730    0.0930    0.0000 C   0  0
    1.6130   -0.3460    0.0000 C   0  0
    0.8070   -0.1730    0.0000 C   0  0
    0.2530   -0.7850    0.0000 O   0  0
   -0.5530   -0.6120    0.0000 P   0  0
   -0.7260   -1.4190    0.0000 O   0  0
   -0.3800    0.1950    0.0000 O   0  0
   -1.3600   -0.4390    0.0000 O   0  0
   -1.6130    0.3460    0.0000 P   0  0
   -2.3980    0.0930    0.0000 O   0  0
   -0.8280    0.6000    0.0000 O   0  0
   -1.8670    1.1310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02508

> <Synonyms>
Isopentyl Pyrophosphate

> <Origin>
Drug

> <PreferredName>
Isopentyl Pyrophosphate

> <Canonical_Smiles>
CC(C)CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
36950

> <Molecular_Formula>
C5H14O7P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.021479

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    0.5880   -4.4640    0.0000 N   0  0
    0.5880   -3.6390    0.0000 C   0  0
    1.3030   -3.2270    0.0000 N   0  0
    1.3030   -2.4020    0.0000 C   0  0
    0.5880   -1.9890    0.0000 N   0  0
   -0.1260   -2.4020    0.0000 C   0  0
   -0.9110   -2.1470    0.0000 N   0  0
   -1.3960   -2.8140    0.0000 C   0  0
   -0.9110   -3.4820    0.0000 N   0  0
   -0.1260   -3.2270    0.0000 C   0  0
   -1.1660   -1.3620    0.0000 C   0  0
   -0.6810   -0.6950    0.0000 O   0  0
   -1.1660   -0.0270    0.0000 C   0  0
   -0.9110    0.7570    0.0000 C   0  0
   -0.1040    0.9290    0.0000 O   0  0
    0.1510    1.7130    0.0000 S   0  0
   -0.6340    1.9680    0.0000 O   0  0
    0.9360    1.4580    0.0000 O   0  0
    0.4060    2.4980    0.0000 N   0  0
    1.2130    2.6700    0.0000 C   0  0
    1.7650    2.0560    0.0000 O   0  0
    1.4680    3.4540    0.0000 C   0  0
    2.2530    3.7090    0.0000 C   0  0
    2.2530    4.5340    0.0000 C   0  0
    1.4680    4.7890    0.0000 C   0  0
    0.9830    4.1220    0.0000 N   0  0
   -1.9500   -0.2820    0.0000 C   0  0
   -2.6180    0.2030    0.0000 O   0  0
   -1.9500   -1.1070    0.0000 C   0  0
   -2.6180   -1.5920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 29  1  0
 12 13  1  0
 13 14  1  0
 13 27  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02510

> <Synonyms>
'5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine

> <Origin>
Drug

> <PreferredName>
'5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O

> <MMDid>
36951

> <Molecular_Formula>
C15H21N7O7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.122319

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    2.2740    0.4250    0.0000 N   0  0
    2.6870   -0.2890    0.0000 C   0  0
    2.6870   -1.1140    0.0000 C   0  0
    1.9720   -1.5270    0.0000 C   0  0
    1.2580   -1.1140    0.0000 C   0  0
    0.5430   -1.5270    0.0000 C   0  0
   -0.1710   -1.1140    0.0000 N   0  0
   -0.1710   -0.2890    0.0000 C   0  0
   -0.8860    0.1230    0.0000 C   0  0
   -0.8860    0.9480    0.0000 O   0  0
   -1.6000    1.3610    0.0000 C   0  0
   -1.6000    2.1860    0.0000 C   0  0
   -2.3140    2.5980    0.0000 C   0  0
   -3.0290    2.1860    0.0000 C   0  0
   -3.7430    2.5980    0.0000 C   0  0
   -4.4580    2.1860    0.0000 C   0  0
   -4.4580    1.3610    0.0000 C   0  0
   -3.7430    0.9480    0.0000 C   0  0
   -3.0290    1.3610    0.0000 C   0  0
   -2.3140    0.9480    0.0000 C   0  0
    0.5430    0.1230    0.0000 C   0  0
    1.2580   -0.2890    0.0000 C   0  0
    1.9720    0.1230    0.0000 O   0  0
    0.5430   -2.3520    0.0000 C   0  0
   -0.1710   -2.7640    0.0000 O   0  0
    1.2580   -2.7640    0.0000 C   0  0
    1.9720   -2.3520    0.0000 C   0  0
    2.6870   -2.7640    0.0000 O   0  0
    3.4010    0.1230    0.0000 C   0  0
    4.1160   -0.2890    0.0000 O   0  0
    3.4010    0.9480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  4 27  2  0
  5  6  2  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  8 21  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 20  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02511

> <Synonyms>
2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine

> <Origin>
Drug

> <PreferredName>
2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine

> <Canonical_Smiles>
NC(Cc1cc(N\C(=C/C=O)\COc2ccc3ccccc3c2)c(O)cc1O)C(=O)O

> <MMDid>
36952

> <Molecular_Formula>
C23H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.147788

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
    0.8980    1.1850    0.0000 O   0  0
    1.0270    0.3700    0.0000 C   0  0
    1.7960    0.0740    0.0000 C   0  0
    2.4380    0.5930    0.0000 O   0  0
    3.2080    0.2960    0.0000 P   0  0
    3.5040    1.0660    0.0000 O   0  0
    2.9120   -0.4740    0.0000 O   0  0
    3.9780    0.0000    0.0000 O   0  0
    0.3850   -0.1480    0.0000 C   0  0
    0.5130   -0.9630    0.0000 O   0  0
   -0.3850    0.1480    0.0000 C   0  0
   -0.5130    0.9630    0.0000 O   0  0
   -1.0270   -0.3700    0.0000 C   0  0
   -0.8980   -1.1850    0.0000 O   0  0
   -1.7960   -0.0740    0.0000 C   0  0
   -2.4380   -0.5930    0.0000 O   0  0
   -3.2080   -0.2960    0.0000 P   0  0
   -3.5040   -1.0660    0.0000 O   0  0
   -2.9120    0.4740    0.0000 O   0  0
   -3.9780    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02512

> <Synonyms>
1,6-Fructose Diphosphate (Linear Form)

> <Origin>
Drug

> <PreferredName>
1,6-Fructose Diphosphate (Linear Form)

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(=O)COP(=O)(O)O

> <MMDid>
36953

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   -1.6670   -0.0820    0.0000 O   0  5
   -0.9530   -0.4950    0.0000 C   0  0
   -0.9530   -1.3200    0.0000 O   0  0
   -0.2380   -0.0820    0.0000 C   0  0
    0.4760   -0.4950    0.0000 C   0  0
    0.4760   -1.3200    0.0000 O   0  0
    1.1910   -1.7320    0.0000 P   0  0
    1.9050   -1.3200    0.0000 O   0  0
    1.1910   -2.5580    0.0000 O   0  0
   -0.2380    0.7420    0.0000 C   0  0
    0.4760    1.1550    0.0000 C   0  0
    0.4760    1.9800    0.0000 C   0  0
   -0.2380    2.3920    0.0000 C   0  0
   -0.9530    1.9800    0.0000 C   0  0
   -0.9530    1.1550    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  CHG  1   1  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02514

> <Synonyms>
(2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate

> <Origin>
Drug

> <PreferredName>
(2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate

> <Canonical_Smiles>
[O-]C(=O)\C(=C/OP(=O)=O)\c1ccccc1

> <MMDid>
36954

> <Molecular_Formula>
C9H6O5P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
224.994738

$$$$

  SciTegic01210910592D

 58 60  0  0  1  0            999 V2000
    3.3160   -0.3320    0.0000 C   0  0
    2.4950   -0.2450    0.0000 C   0  0
    1.6750   -0.1590    0.0000 C   0  0
    2.5820    0.5750    0.0000 C   0  0
    3.3350    0.9110    0.0000 O   0  0
    3.4220    1.7310    0.0000 P   0  0
    4.2420    1.6450    0.0000 O   0  0
    2.6010    1.8170    0.0000 O   0  5
    3.5080    2.5520    0.0000 O   0  0
    2.8400    3.0370    0.0000 P   0  0
    3.3250    3.7040    0.0000 O   0  0
    2.3550    2.3690    0.0000 O   0  0
    2.1730    3.5220    0.0000 O   0  0
    1.4190    3.1860    0.0000 C   0  0
    0.7520    3.6710    0.0000 C   0  0
    0.7520    4.4960    0.0000 O   0  0
   -0.0330    4.7510    0.0000 C   0  0
   -0.5180    4.0830    0.0000 C   0  0
   -1.3430    4.0830    0.0000 O   0  0
   -0.0330    3.4160    0.0000 C   0  0
   -0.2880    2.6310    0.0000 O   0  0
   -1.0950    2.4600    0.0000 P   0  0
   -0.9230    1.6530    0.0000 O   0  0
   -1.2660    3.2670    0.0000 O   0  0
   -1.9020    2.2880    0.0000 O   0  0
   -0.2880    5.5350    0.0000 N   0  0
    0.1970    6.2030    0.0000 C   0  0
   -0.2880    6.8700    0.0000 N   0  0
   -1.0720    6.6150    0.0000 C   0  0
   -1.7870    7.0280    0.0000 C   0  0
   -1.7870    7.8530    0.0000 N   0  0
   -2.5010    6.6150    0.0000 N   0  0
   -2.5010    5.7900    0.0000 C   0  0
   -1.7870    5.3780    0.0000 N   0  0
   -1.0720    5.7900    0.0000 C   0  0
    2.4090   -1.0660    0.0000 C   0  0
    3.0770   -1.5510    0.0000 O   0  0
    1.6550   -1.4010    0.0000 C   0  0
    0.9880   -0.9160    0.0000 O   0  0
    1.5690   -2.2220    0.0000 N   0  0
    0.8160   -2.5570    0.0000 C   0  0
    0.7290   -3.3780    0.0000 C   0  0
   -0.0240   -3.7130    0.0000 C   0  0
   -0.6920   -3.2280    0.0000 O   0  0
   -0.1110   -4.5340    0.0000 N   0  0
   -0.8640   -4.8700    0.0000 C   0  0
   -0.9500   -5.6900    0.0000 C   0  0
   -1.7040   -6.0260    0.0000 S   0  0
   -1.7900   -6.8460    0.0000 C   0  0
   -1.1230   -7.3310    0.0000 O   0  0
   -2.5440   -7.1820    0.0000 C   0  0
   -2.6300   -8.0020    0.0000 C   0  0
   -1.9630   -8.4870    0.0000 O   0  0
   -3.3840   -8.3380    0.0000 C   0  0
   -3.4700   -9.1580    0.0000 N   0  3
   -2.6500   -9.2440    0.0000 C   0  0
   -4.2910   -9.0720    0.0000 C   0  0
   -3.5560   -9.9790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 55 58  1  0
M  CHG  2   8  -1  55   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02516

> <Synonyms>
O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl)
 3'-Phospho-Adenosine

> <Origin>
Drug

> <PreferredName>
O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl)
 3'-Phospho-Adenosine

> <Canonical_Smiles>
CC(C)(COP(=O)([O-])OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C[N+](C)(C)C

> <MMDid>
36955

> <Molecular_Formula>
C28H49N8O18P3S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
910.209844

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 C   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 N   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 C   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  0
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02518

> <Synonyms>
N-Acetylalanine

> <Origin>
Drug

> <PreferredName>
N-Acetylalanine

> <Canonical_Smiles>
CC(NC(=O)C)C(=O)O

> <MMDid>
36956

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 24 27  0  0  0  0            999 V2000
    2.7400    1.1870    0.0000 O   0  0
    2.3280    0.4730    0.0000 S   0  0
    1.9150   -0.2420    0.0000 O   0  0
    3.0420    0.0600    0.0000 O   0  0
    1.6130    0.8850    0.0000 C   0  0
    1.6130    1.7100    0.0000 C   0  0
    0.8990    2.1230    0.0000 C   0  0
    0.1840    1.7100    0.0000 C   0  0
   -0.6000    1.9650    0.0000 N   0  0
   -1.0850    1.2980    0.0000 C   0  0
   -1.9100    1.2980    0.0000 O   0  0
   -0.6000    0.6300    0.0000 C   0  0
   -0.8550   -0.1540    0.0000 C   0  0
   -1.6400   -0.4090    0.0000 N   0  0
   -1.6400   -1.2340    0.0000 C   0  0
   -2.2530   -1.7860    0.0000 C   0  0
   -2.0820   -2.5930    0.0000 C   0  0
   -1.2970   -2.8480    0.0000 C   0  0
   -0.6840   -2.2960    0.0000 C   0  0
   -0.8550   -1.4890    0.0000 C   0  0
   -0.3700   -0.8220    0.0000 C   0  0
    0.4550   -0.8220    0.0000 O   0  0
    0.1840    0.8850    0.0000 C   0  0
    0.8990    0.4730    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 24  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 23  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 23  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02519

> <Synonyms>
Indirubin-5-Sulphonate

> <Origin>
Drug

> <PreferredName>
Indirubin-5-Sulphonate

> <Canonical_Smiles>
OS(=O)(=O)c1ccc2NC(=O)\C(=C\3/Nc4ccccc4C3=O)\c2c1

> <MMDid>
36957

> <Molecular_Formula>
C16H10N2O5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.031044

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   -0.7140   -1.2380    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140   -1.2380    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7140    1.2380    0.0000 S   0  0
   -0.7140    1.2380    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02520

> <Synonyms>
Diethylcarbamodithioic Acid

> <Origin>
Drug

> <PreferredName>
Diethylcarbamodithioic Acid

> <Canonical_Smiles>
CCN(CC)C(=S)S

> <MMDid>
36958

> <Molecular_Formula>
C5H11NS2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.033291

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    2.1910   -0.8250    0.0000 O   0  0
    1.4770   -0.4120    0.0000 C   0  0
    1.4770    0.4120    0.0000 C   0  0
    0.7620    0.8250    0.0000 C   0  0
    0.7620    1.6500    0.0000 O   0  0
    0.0480    0.4120    0.0000 C   0  0
   -0.6670    0.8250    0.0000 C   0  0
   -0.6670    1.6500    0.0000 O   0  0
   -1.3810    0.4120    0.0000 C   0  0
   -1.3810   -0.4120    0.0000 C   0  0
   -2.0960   -0.8250    0.0000 O   0  0
   -0.6670   -0.8250    0.0000 C   0  0
   -0.6670   -1.6500    0.0000 O   0  0
    0.0480   -0.4120    0.0000 C   0  0
    0.7620   -0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 15  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 14  2  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02521

> <Synonyms>
2,5,7-Trihydroxynaphthoquinone

> <Origin>
Drug

> <PreferredName>
2,5,7-Trihydroxynaphthoquinone

> <Canonical_Smiles>
OC1=CC(=O)c2c(O)cc(O)cc2C1=O

> <MMDid>
36959

> <Molecular_Formula>
C10H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.021525

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    1.9270   -0.4240    0.0000 C   0  0
    1.8410   -1.2440    0.0000 S   0  3
    2.5080   -1.7290    0.0000 C   0  0
    3.2620   -1.3940    0.0000 C   0  0
    3.9300   -1.8780    0.0000 O   0  0
    4.6830   -1.5430    0.0000 N   0  0
    1.0870   -1.5800    0.0000 C   0  0
    0.4200   -1.0950    0.0000 C   0  0
    0.4200   -0.2700    0.0000 O   0  0
   -0.3650   -0.0150    0.0000 C   0  0
   -0.8500   -0.6820    0.0000 C   0  0
   -1.6750   -0.6820    0.0000 O   0  0
   -0.3650   -1.3500    0.0000 C   0  0
   -0.6200   -2.1340    0.0000 O   0  0
   -0.6200    0.7700    0.0000 N   0  0
   -0.1350    1.4370    0.0000 C   0  0
   -0.6200    2.1040    0.0000 N   0  0
   -1.4040    1.8500    0.0000 C   0  0
   -2.1190    2.2620    0.0000 C   0  0
   -2.1190    3.0870    0.0000 N   0  0
   -2.8330    1.8500    0.0000 N   0  0
   -2.8330    1.0250    0.0000 C   0  0
   -2.1190    0.6120    0.0000 N   0  0
   -1.4040    1.0250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 24  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02523

> <Synonyms>
5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine

> <Origin>
Drug

> <PreferredName>
5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine

> <Canonical_Smiles>
C[S+](CCON)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
36960

> <Molecular_Formula>
C13H21N6O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
357.135049

$$$$

  SciTegic01210910592D

 46 50  0  0  1  0            999 V2000
    1.8020   -4.1030    0.0000 N   0  0
    1.8020   -3.2780    0.0000 C   0  0
    2.5160   -2.8660    0.0000 N   0  0
    2.5160   -2.0410    0.0000 C   0  0
    1.8020   -1.6280    0.0000 N   0  0
    1.0870   -2.0410    0.0000 C   0  0
    0.3020   -1.7860    0.0000 N   0  0
   -0.1820   -2.4530    0.0000 C   0  0
    0.3020   -3.1210    0.0000 N   0  0
    1.0870   -2.8660    0.0000 C   0  0
    0.0480   -1.0010    0.0000 C   0  0
    0.5320   -0.3340    0.0000 O   0  0
    0.0480    0.3340    0.0000 C   0  0
    0.3020    1.1180    0.0000 C   0  0
    1.1100    1.2900    0.0000 O   0  0
    1.3640    2.0740    0.0000 P   0  0
    0.5800    2.3290    0.0000 O   0  0
    2.1490    1.8200    0.0000 O   0  0
    1.6190    2.8590    0.0000 O   0  0
    2.4260    3.0310    0.0000 P   0  0
    2.2550    3.8380    0.0000 O   0  0
    2.5980    2.2240    0.0000 O   0  0
    3.2330    3.2020    0.0000 O   0  0
    3.7850    2.5890    0.0000 P   0  0
    4.3980    3.1410    0.0000 O   0  0
    3.1720    2.0370    0.0000 O   0  0
    4.3370    1.9760    0.0000 O   0  0
   -0.7370    0.0790    0.0000 C   0  0
   -1.5220    0.3340    0.0000 O   0  0
   -2.0070   -0.3340    0.0000 C   0  0
   -1.5220   -1.0010    0.0000 O   0  0
   -0.7370   -0.7460    0.0000 C   0  0
   -2.4190    0.3810    0.0000 C   0  0
   -3.2440    0.3810    0.0000 C   0  0
   -3.6570   -0.3340    0.0000 C   0  5
   -3.2440   -1.0480    0.0000 C   0  0
   -2.4190   -1.0480    0.0000 C   0  0
   -2.0070   -1.7630    0.0000 N   0  3
   -1.1820   -1.7630    0.0000 O   0  5
   -2.4190   -2.4770    0.0000 O   0  0
   -4.4820   -0.3340    0.0000 N   0  3
   -4.8940   -1.0480    0.0000 O   0  5
   -4.8940    0.3810    0.0000 O   0  0
   -2.0070    1.0950    0.0000 N   0  3
   -2.4190    1.8100    0.0000 O   0  5
   -1.1820    1.0950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 30 33  1  0
 30 37  1  0
 31 32  1  0
 33 34  2  0
 33 44  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 41 43  2  0
 44 45  1  0
 44 46  2  0
M  CHG  7  35  -1  38   1  39  -1  41   1  42  -1  44   1  45  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02524

> <Synonyms>
Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate

> <Origin>
Drug

> <PreferredName>
Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC5(OC34)C(=C[C-](C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
36961

> <Molecular_Formula>
C16H16N8O19P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
8

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
716.973914

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    3.7880   -1.1340    0.0000 N   0  0
    3.7880   -0.3090    0.0000 C   0  0
    4.5030    0.1030    0.0000 N   0  3
    3.0740    0.1030    0.0000 C   0  0
    3.0740    0.9280    0.0000 C   0  0
    2.3590    1.3410    0.0000 C   0  0
    1.6450    0.9280    0.0000 C   0  0
    0.8600    1.1830    0.0000 N   0  0
    0.3750    0.5160    0.0000 C   0  0
    0.8600   -0.1520    0.0000 N   0  0
    1.6450    0.1030    0.0000 C   0  0
    2.3590   -0.3090    0.0000 C   0  0
   -0.4500    0.5160    0.0000 C   0  0
   -0.8620    1.2300    0.0000 C   0  0
   -1.6870    1.2300    0.0000 C   0  0
   -2.1000    0.5160    0.0000 C   0  0
   -1.6870   -0.1990    0.0000 C   0  0
   -2.1000   -0.9130    0.0000 O   0  0
   -2.9250   -0.9130    0.0000 C   0  0
   -3.4100   -0.2460    0.0000 C   0  0
   -4.1940   -0.5010    0.0000 C   0  0
   -4.1940   -1.3260    0.0000 C   0  0
   -3.4100   -1.5810    0.0000 C   0  0
   -0.8620   -0.1990    0.0000 C   0  0
   -0.4500   -0.9130    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 24  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 24  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
M  CHG  2   3   1  25  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02526

> <Synonyms>
CRA_10655

> <Origin>
Drug

> <PreferredName>
CRA_10655

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3cccc(OC4CCCC4)c3[O-]

> <MMDid>
36962

> <Molecular_Formula>
C19H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.158626

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    0.2400   -1.5490    0.0000 N   0  0
   -0.5670   -1.7200    0.0000 C   0  0
   -1.1190   -1.1070    0.0000 C   0  0
   -0.8640   -0.3220    0.0000 C   0  0
   -0.0800   -0.0680    0.0000 C   0  0
   -0.0800    0.7570    0.0000 N   0  0
   -0.8640    1.0120    0.0000 C   0  0
   -1.3490    0.3450    0.0000 N   0  0
    0.5880    1.2420    0.0000 C   0  0
    1.3720    0.9870    0.0000 N   0  0
    1.8570    1.6550    0.0000 N   0  0
    1.3720    2.3220    0.0000 N   0  0
    0.5880    2.0670    0.0000 N   0  0
   -0.8220   -2.5050    0.0000 C   0  0
   -0.2700   -3.1180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 13  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02528

> <Synonyms>
Tetrazolyl Histidine

> <Origin>
Drug

> <PreferredName>
Tetrazolyl Histidine

> <Canonical_Smiles>
NC(Cc1cn(cn1)c2nn[nH]n2)C=O

> <MMDid>
36963

> <Molecular_Formula>
C7H9N7O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.086858

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    2.1090   -1.4140    0.0000 C   0  0
    1.3950   -1.0020    0.0000 C   0  0
    0.6800   -1.4140    0.0000 N   0  0
    0.6800   -2.2390    0.0000 C   0  0
    1.3950   -2.6520    0.0000 C   0  0
   -0.0340   -1.0020    0.0000 C   0  0
   -0.7480   -1.4140    0.0000 O   0  0
   -0.0340   -0.1770    0.0000 C   0  0
    0.6800    0.2360    0.0000 O   0  0
    0.6800    1.0610    0.0000 C   0  0
   -0.0340    1.4730    0.0000 C   0  0
   -0.7480    1.0610    0.0000 C   0  0
   -1.4630    1.4730    0.0000 N   0  0
   -0.7480    0.2360    0.0000 C   0  0
   -1.4630   -0.1770    0.0000 N   0  0
   -2.1770    0.2360    0.0000 C   0  0
   -2.1770    1.0610    0.0000 C   0  0
   -2.8920   -0.1770    0.0000 O   0  0
    1.3950    1.4730    0.0000 C   0  0
    1.3950    2.2980    0.0000 O   0  0
    2.1090    1.0610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02529

> <Synonyms>
5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

> <Canonical_Smiles>
CCN(CC)C(=O)C1OC(CC(N)C1NC(=O)C)C(=O)O

> <MMDid>
36964

> <Molecular_Formula>
C13H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.163772

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    2.1980   -0.6980    0.0000 N   0  0
    1.4840   -0.2860    0.0000 C   0  0
    1.4840    0.5390    0.0000 C   0  0
    0.7690    0.9520    0.0000 C   0  0
    0.0550    0.5390    0.0000 C   0  0
   -0.6600    0.9520    0.0000 N   0  0
   -1.3740    0.5390    0.0000 C   0  0
   -2.0880    0.9520    0.0000 N   0  0
   -1.3740   -0.2860    0.0000 N   0  0
   -0.6600   -0.6980    0.0000 C   0  0
   -0.6600   -1.5230    0.0000 N   0  0
    0.0550   -0.2860    0.0000 C   0  0
    0.7690   -0.6980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02532

> <Synonyms>
2,4,6-Triaminoquinazoline

> <Origin>
Drug

> <PreferredName>
2,4,6-Triaminoquinazoline

> <Canonical_Smiles>
Nc1ccc2nc(N)nc(N)c2c1

> <MMDid>
36965

> <Molecular_Formula>
C8H9N5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.085795

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    1.1230   -0.2160    0.0000 N   0  0
    0.3430   -0.4860    0.0000 N   0  0
   -0.2810    0.0540    0.0000 C   0  0
   -0.1250    0.8640    0.0000 N   0  0
   -1.0600   -0.2160    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02533

> <Synonyms>
Aminoguanidine

> <Origin>
Drug

> <PreferredName>
Aminoguanidine

> <Canonical_Smiles>
NNC(=N)N

> <MMDid>
36966

> <Molecular_Formula>
CH6N4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.059246

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.6430   -1.2790    0.0000 O   0  0
    0.6430   -0.4540    0.0000 C   0  0
    1.3580   -0.0410    0.0000 C   0  0
    1.3580    0.7840    0.0000 C   0  0
    0.6430    1.1960    0.0000 C   0  0
   -0.0710    0.7840    0.0000 C   0  0
   -0.0710   -0.0410    0.0000 C   0  0
   -0.7860   -0.4540    0.0000 C   0  0
   -1.5000   -0.0410    0.0000 C   0  0
   -2.2150   -0.4540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02534

> <Synonyms>
2-Allylphenol

> <Origin>
Drug

> <PreferredName>
2-Allylphenol

> <Canonical_Smiles>
Oc1ccccc1CC=C

> <MMDid>
36967

> <Molecular_Formula>
C9H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.073165

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
    2.6310   -5.7560    0.0000 N   0  0
    2.6310   -4.9310    0.0000 C   0  0
    1.9160   -4.5190    0.0000 C   0  0
    1.9160   -3.6940    0.0000 O   0  0
    1.2020   -3.2810    0.0000 C   0  0
    1.2020   -2.4560    0.0000 C   0  0
    0.4870   -2.0440    0.0000 O   0  0
    0.4870   -1.2190    0.0000 C   0  0
   -0.2270   -0.8060    0.0000 C   0  0
   -0.2270    0.0190    0.0000 N   0  0
   -0.9420    0.4310    0.0000 C   0  0
   -1.6560    0.0190    0.0000 O   0  0
   -0.9420    1.2560    0.0000 C   0  0
   -0.2270    1.6690    0.0000 C   0  0
   -0.2270    2.4940    0.0000 C   0  0
   -0.9420    2.9060    0.0000 C   0  0
   -1.6560    2.4940    0.0000 C   0  0
   -1.6560    1.6690    0.0000 C   0  0
   -0.9420    3.7310    0.0000 S   0  0
   -1.7670    3.7310    0.0000 N   0  0
   -0.1170    3.7310    0.0000 O   0  0
   -0.9420    4.5560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02535

> <Synonyms>
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide

> <Origin>
Drug

> <PreferredName>
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide

> <Canonical_Smiles>
NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N

> <MMDid>
36968

> <Molecular_Formula>
C13H21N3O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.120193

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
   -1.2720   -5.0240    0.0000 C   0  0
   -1.2720   -4.1990    0.0000 C   0  0
   -0.5570   -3.7860    0.0000 C   0  0
   -0.5570   -2.9610    0.0000 C   0  0
   -1.2720   -2.5490    0.0000 C   0  0
   -1.2720   -1.7240    0.0000 O   0  0
   -0.5570   -1.3110    0.0000 C   0  0
   -0.5570   -0.4860    0.0000 C   0  0
    0.1570   -0.0740    0.0000 N   0  0
    0.1570    0.7510    0.0000 C   0  0
    0.8720    1.1640    0.0000 C   0  0
    0.8720    1.9890    0.0000 C   0  0
    1.5860    2.4010    0.0000 C   0  0
    2.3000    1.9890    0.0000 C   0  0
    2.3000    1.1640    0.0000 N   0  0
    3.0150    2.4010    0.0000 C   0  0
    3.0150    3.2260    0.0000 O   0  0
    3.7290    1.9890    0.0000 O   0  0
    0.1570    2.4010    0.0000 C   0  0
    0.1570    3.2260    0.0000 O   0  0
   -0.5570    1.9890    0.0000 C   0  0
   -0.5570    1.1640    0.0000 C   0  0
   -1.3820    1.1640    0.0000 O   0  0
   -1.2720   -0.0740    0.0000 C   0  0
   -1.2720    0.7510    0.0000 C   0  0
   -1.9860    1.1640    0.0000 O   0  0
   -1.9860   -2.9610    0.0000 C   0  0
   -1.9860   -3.7860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 28  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 27  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 24  2  0
  9 10  1  0
 10 11  1  0
 10 22  2  0
 11 12  2  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02537

> <Synonyms>
2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine

> <Origin>
Drug

> <PreferredName>
2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine

> <Canonical_Smiles>
Cc1ccc(OC\C(=C\C=O)\Nc2cc(CC(N)C(=O)O)c(O)cc2O)cc1

> <MMDid>
36969

> <Molecular_Formula>
C20H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.147788

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    1.5580    2.6340    0.0000 C   0  0
    2.1100    2.0210    0.0000 C   0  0
    2.9170    2.1920    0.0000 O   0  0
    1.8550    1.2360    0.0000 N   0  0
    1.0480    1.0640    0.0000 C   0  0
    0.4960    1.6770    0.0000 N   0  0
   -0.3110    1.5060    0.0000 C   0  0
   -0.5660    0.7210    0.0000 C   0  0
   -0.0140    0.1080    0.0000 C   0  0
    0.7930    0.2800    0.0000 N   0  0
   -0.2690   -0.6760    0.0000 C   0  0
   -1.0530   -0.9310    0.0000 N   0  0
   -1.7680   -0.5190    0.0000 C   0  0
   -2.4820   -0.9310    0.0000 C   0  0
   -2.4820   -1.7560    0.0000 C   0  0
   -1.7680   -2.1690    0.0000 C   0  0
   -1.0530   -1.7560    0.0000 C   0  0
   -0.2690   -2.0110    0.0000 N   0  0
    0.2160   -1.3440    0.0000 C   0  0
    1.0410   -1.3440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 19  2  0
 12 13  1  0
 12 17  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02538

> <Synonyms>
N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide

> <Origin>
Drug

> <PreferredName>
N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide

> <Canonical_Smiles>
CC(=O)Nc1nccc(n1)c2c(C)nc3ccccn23

> <MMDid>
36970

> <Molecular_Formula>
C14H13N5O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.11201

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    5.7970    1.7910    0.0000 N   0  0
    5.0830    1.3790    0.0000 C   0  0
    4.3680    1.7910    0.0000 N   0  0
    3.6540    1.3790    0.0000 C   0  0
    2.9400    1.7910    0.0000 C   0  0
    2.2250    1.3790    0.0000 C   0  0
    2.2250    0.5540    0.0000 C   0  0
    1.5110    0.1410    0.0000 C   0  0
    0.7960    0.5540    0.0000 C   0  0
    0.7960    1.3790    0.0000 C   0  0
    0.0820    1.7910    0.0000 O   0  0
    1.5110    1.7910    0.0000 O   0  0
    0.0820    0.1410    0.0000 C   0  0
   -0.6330    0.5540    0.0000 C   0  0
   -1.3470    0.1410    0.0000 C   0  0
   -1.3470   -0.6840    0.0000 C   0  0
   -0.6330   -1.0960    0.0000 C   0  0
    0.0820   -0.6840    0.0000 C   0  0
   -2.0620   -1.0960    0.0000 C   0  0
   -2.0620   -1.9210    0.0000 O   0  0
   -2.7760   -0.6840    0.0000 N   0  0
   -3.4910   -1.0960    0.0000 C   0  0
   -4.2050   -0.6840    0.0000 C   0  0
   -4.9200   -1.0960    0.0000 C   0  0
   -5.6340   -0.6840    0.0000 C   0  0
   -5.6340    0.1410    0.0000 O   0  0
   -6.3490   -1.0960    0.0000 O   0  0
   -3.4910   -1.9210    0.0000 C   0  0
   -2.7760   -2.3340    0.0000 O   0  0
   -4.2050   -2.3340    0.0000 O   0  0
    2.9400    0.1410    0.0000 C   0  0
    3.6540    0.5540    0.0000 C   0  0
    4.3680    0.1410    0.0000 C   0  0
    4.3680   -0.6840    0.0000 O   0  0
    5.0830    0.5540    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 35  1  0
  3  4  1  0
  4  5  1  0
  4 32  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 31  2  0
  8  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02540

> <Synonyms>
10-Formyl-5,8,10-Trideazafolic Acid

> <Origin>
Drug

> <PreferredName>
10-Formyl-5,8,10-Trideazafolic Acid

> <Canonical_Smiles>
NC1=Nc2ccc(CC(C(=O)O)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cc2C(=O)N1

> <MMDid>
36971

> <Molecular_Formula>
C23H22N4O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.143766

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.7860    0.2060    0.0000 N   0  3
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02541

> <Synonyms>
4-Hydroxybutan-1-Aminium

> <Origin>
Drug

> <PreferredName>
4-Hydroxybutan-1-Aminium

> <Canonical_Smiles>
[NH3+]CCCCO

> <MMDid>
36972

> <Molecular_Formula>
C4H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
90.092438

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    0.8570    0.9080    0.0000 C   0  0
    0.8570    0.0820    0.0000 C   0  0
    1.5720   -0.3300    0.0000 C   0  0
    2.2860    0.0820    0.0000 F   0  0
    0.1430   -0.3300    0.0000 C   0  0
   -0.5720    0.0820    0.0000 C   0  0
   -0.5720    0.9080    0.0000 N   0  0
   -1.2860   -0.3300    0.0000 C   0  0
   -1.2860   -1.1550    0.0000 O   0  0
   -2.0010    0.0820    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02542

> <Synonyms>
(4s)-5-Fluoro-L-Leucine

> <Origin>
Drug

> <PreferredName>
(4s)-5-Fluoro-L-Leucine

> <Canonical_Smiles>
CC(CF)CC(N)C(=O)O

> <MMDid>
36973

> <Molecular_Formula>
C6H12FNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.0852072

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   -0.9390    1.1070    0.0000 O   0  5
   -0.7990    0.2940    0.0000 C   0  0
   -1.4330   -0.2340    0.0000 O   0  0
   -0.0240    0.0090    0.0000 C   0  0
    0.2000   -0.7850    0.0000 N   0  0
    1.0240   -0.8170    0.0000 C   0  0
    1.3090   -0.0430    0.0000 C   0  0
    0.6610    0.4680    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
M  CHG  1   1  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02543

> <Synonyms>
Pyrrole-2-Carboxylate

> <Origin>
Drug

> <PreferredName>
Pyrrole-2-Carboxylate

> <Canonical_Smiles>
[O-]C(=O)c1ccc[nH]1

> <MMDid>
36974

> <Molecular_Formula>
C5H4NO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
110.023655

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
   -4.9340    0.0330    0.0000 C   0  0
   -4.9340   -0.7920    0.0000 N   0  0
   -4.2200   -1.2040    0.0000 C   0  0
   -3.5050   -0.7920    0.0000 C   0  0
   -2.7910   -1.2040    0.0000 C   0  0
   -2.0760   -0.7920    0.0000 C   0  0
   -1.3620   -1.2040    0.0000 C   0  0
   -0.6470   -0.7920    0.0000 C   0  0
    0.0670   -1.2040    0.0000 O   0  0
    0.7820   -0.7920    0.0000 C   0  0
    0.7820    0.0330    0.0000 C   0  0
    1.4960    0.4460    0.0000 C   0  0
    2.2100    0.0330    0.0000 C   0  0
    2.2100   -0.7920    0.0000 C   0  0
    2.9950   -1.0470    0.0000 S   0  0
    3.4800   -0.3800    0.0000 N   0  0
    2.9950    0.2880    0.0000 C   0  0
    3.2500    1.0730    0.0000 C   0  0
    4.0570    1.2440    0.0000 C   0  0
    4.3120    2.0290    0.0000 C   0  0
    3.7600    2.6420    0.0000 C   0  0
    4.0150    3.4260    0.0000 Br  0  0
    2.9530    2.4700    0.0000 C   0  0
    2.6980    1.6860    0.0000 C   0  0
    1.4960   -1.2040    0.0000 C   0  0
   -5.6490   -1.2040    0.0000 C   0  0
   -6.3630   -0.7920    0.0000 C   0  0
   -7.0780   -1.2040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 25  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02544

> <Synonyms>
N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine

> <Origin>
Drug

> <PreferredName>
N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine

> <Canonical_Smiles>
CN(CCCCCCOc1ccc2c(nsc2c1)c3ccc(Br)cc3)CC=C

> <MMDid>
36975

> <Molecular_Formula>
C23H27BrN2OS

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.1027466

$$$$

  SciTegic01210910592D

 37 40  0  0  0  0            999 V2000
    2.3750   -2.9320    0.0000 C   0  0
    2.3750   -2.1070    0.0000 O   0  0
    1.6610   -1.6950    0.0000 C   0  0
    0.9460   -2.1070    0.0000 O   0  0
    1.6610   -0.8700    0.0000 C   0  0
    0.9460   -0.4570    0.0000 C   0  0
    0.9460    0.3680    0.0000 C   0  0
    1.6610    0.7800    0.0000 C   0  0
    1.6610    1.6050    0.0000 C   0  0
    0.9460    2.0180    0.0000 C   0  0
    0.2320    1.6050    0.0000 C   0  0
    0.2320    0.7800    0.0000 C   0  0
   -0.4830    2.0180    0.0000 N   0  0
   -1.1970    1.6050    0.0000 C   0  0
   -1.1970    0.7800    0.0000 C   0  0
   -1.9120    0.3680    0.0000 C   0  0
   -1.9120   -0.4570    0.0000 C   0  0
   -1.1970   -0.8700    0.0000 C   0  0
   -0.4830   -0.4570    0.0000 C   0  0
   -0.4830    0.3680    0.0000 C   0  0
   -1.1970   -1.6950    0.0000 C   0  0
   -1.9120   -2.1070    0.0000 C   0  0
   -1.9120   -2.9320    0.0000 C   0  0
   -1.1970   -3.3450    0.0000 C   0  0
   -0.4830   -2.9320    0.0000 C   0  0
   -0.4830   -2.1070    0.0000 C   0  0
   -1.1970   -4.1700    0.0000 N   0  0
   -0.4830   -4.5820    0.0000 C   0  0
   -1.9120   -4.5820    0.0000 C   0  0
   -0.4830    2.8430    0.0000 C   0  0
   -1.1970    3.2550    0.0000 O   0  0
    0.2320    3.2550    0.0000 C   0  0
    0.9460    2.8430    0.0000 C   0  0
    1.6610    3.2550    0.0000 C   0  0
    1.6610    4.0800    0.0000 C   0  0
    0.9460    4.4930    0.0000 C   0  0
    0.2320    4.0800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 30  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02545

> <Synonyms>
Fexaramine

> <Origin>
Drug

> <PreferredName>
Fexaramine

> <Canonical_Smiles>
COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)c4ccccc4

> <MMDid>
36976

> <Molecular_Formula>
C32H32N2O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.241293

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
    1.3510   -2.4350    0.0000 C   0  0
    0.5440   -2.6060    0.0000 C   0  0
    0.2890   -3.3910    0.0000 O   0  0
   -0.0080   -1.9930    0.0000 O   0  0
    0.2470   -1.2090    0.0000 C   0  0
    1.0320   -0.9540    0.0000 C   0  0
    1.0320   -0.1290    0.0000 C   0  0
    0.2470    0.1260    0.0000 O   0  0
   -0.2380   -0.5410    0.0000 C   0  0
   -1.0630   -0.5410    0.0000 C   0  0
   -1.4750    0.1730    0.0000 O   0  0
   -2.3000    0.1730    0.0000 P   0  0
   -2.3000   -0.6520    0.0000 O   0  0
   -2.3000    0.9980    0.0000 O   0  0
   -3.1250    0.1730    0.0000 O   0  0
   -3.5380    0.8880    0.0000 P   0  0
   -4.2520    0.4750    0.0000 O   0  0
   -2.8230    1.3000    0.0000 O   0  0
   -3.9500    1.6020    0.0000 O   0  0
    1.6990    0.3560    0.0000 N   0  0
    2.4530    0.0210    0.0000 C   0  0
    3.1200    0.5060    0.0000 C   0  0
    3.8740    0.1700    0.0000 C   0  0
    3.0340    1.3260    0.0000 C   0  0
    3.7010    1.8110    0.0000 O   0  0
    2.2800    1.6620    0.0000 N   0  0
    1.6130    1.1770    0.0000 C   0  0
    0.8590    1.5120    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 20  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 20 27  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02549

> <Synonyms>
3'-O-Acetylthymidine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
3'-O-Acetylthymidine-5'-Diphosphate

> <Canonical_Smiles>
CC(=O)OC1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=C(C)C(=O)NC2=O

> <MMDid>
36977

> <Molecular_Formula>
C12H18N2O12P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.033502

$$$$

  SciTegic01210910592D

 30 32  0  0  0  0            999 V2000
   -0.1430    2.5560    0.0000 C   0  0
    0.6820    2.5560    0.0000 O   0  0
    1.0940    1.8410    0.0000 C   0  0
    0.6820    1.1270    0.0000 C   0  0
    1.0940    0.4120    0.0000 C   0  0
    0.6820   -0.3020    0.0000 C   0  0
   -0.1430   -0.3020    0.0000 C   0  0
   -0.6280    0.3650    0.0000 N   0  0
   -1.4130    0.1100    0.0000 C   0  0
   -2.1270    0.5230    0.0000 C   0  0
   -2.1270    1.3480    0.0000 N   0  0
   -2.8420    0.1100    0.0000 N   0  0
   -2.8420   -0.7150    0.0000 C   0  0
   -3.5560   -1.1270    0.0000 F   0  0
   -2.1270   -1.1270    0.0000 N   0  0
   -1.4130   -0.7150    0.0000 C   0  0
   -0.6280   -0.9700    0.0000 N   0  0
   -0.3730   -1.7540    0.0000 C   0  0
   -0.9250   -2.3670    0.0000 C   0  0
   -0.6700   -3.1520    0.0000 C   0  0
   -1.2220   -3.7650    0.0000 C   0  0
   -1.7740   -4.3780    0.0000 C   0  0
    1.9190    0.4120    0.0000 C   0  0
    2.3320   -0.3020    0.0000 Cl  0  0
    2.3320    1.1270    0.0000 C   0  0
    3.1570    1.1270    0.0000 O   0  0
    3.5690    0.4120    0.0000 C   0  0
    1.9190    1.8410    0.0000 C   0  0
    2.3320    2.5560    0.0000 O   0  0
    3.1570    2.5560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 28  2  0
  4  5  2  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  7  8  2  0
  7 17  1  0
  8  9  1  0
  9 10  1  0
  9 16  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02550

> <Synonyms>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

> <Canonical_Smiles>
COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC

> <MMDid>
36978

> <Molecular_Formula>
C20H21ClFN5O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.13169591

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    4.0060   -0.8690    0.0000 C   0  0
    3.2920   -0.4570    0.0000 C   0  0
    3.2920    0.3680    0.0000 C   0  0
    4.0060    0.7810    0.0000 C   0  0
    4.0060    1.6060    0.0000 N   0  0
    3.2920    2.0180    0.0000 C   0  0
    2.5770    1.6060    0.0000 C   0  0
    1.8630    2.0180    0.0000 C   0  0
    1.1480    1.6060    0.0000 C   0  0
    1.1480    0.7810    0.0000 C   0  0
    0.4340    0.3680    0.0000 N   0  0
   -0.2810    0.7810    0.0000 C   0  0
   -0.2810    1.6060    0.0000 O   0  0
   -0.9950    0.3680    0.0000 C   0  0
   -1.7100    0.7810    0.0000 C   0  0
   -2.4240    0.3680    0.0000 C   0  0
   -2.4240   -0.4570    0.0000 C   0  0
   -3.1390   -0.8690    0.0000 C   0  0
   -3.1390   -1.6940    0.0000 C   0  0
   -2.4240   -2.1070    0.0000 C   0  0
   -1.7100   -1.6940    0.0000 C   0  0
   -1.7100   -0.8690    0.0000 C   0  0
   -0.9950   -0.4570    0.0000 C   0  0
   -3.8530   -2.1070    0.0000 C   0  0
   -3.8530   -2.9320    0.0000 N   0  0
   -4.5680   -1.6940    0.0000 N   0  0
    1.8630    0.3680    0.0000 C   0  0
    2.5770    0.7810    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 28  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 28  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 27  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02551

> <Synonyms>
6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Origin>
Drug

> <PreferredName>
6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Canonical_Smiles>
CCC1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12

> <MMDid>
36979

> <Molecular_Formula>
C23H24N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.195011

$$$$

  SciTegic01210910592D

 58 57  0  0  1  0            999 V2000
   11.7910    0.0000    0.0000 N   0  0
   11.0690   -0.4000    0.0000 C   0  0
   10.3620    0.0250    0.0000 C   0  0
    9.6400   -0.3750    0.0000 C   0  0
    8.9330    0.0500    0.0000 C   0  0
    8.2120   -0.3500    0.0000 N   0  0
    7.5040    0.0750    0.0000 C   0  0
    6.7830   -0.3250    0.0000 C   0  0
    6.0760    0.1000    0.0000 C   0  0
    5.3540   -0.3000    0.0000 N   0  0
    4.6470    0.1250    0.0000 C   0  0
    4.6610    0.9500    0.0000 O   0  0
    3.9250   -0.2750    0.0000 C   0  0
    3.2180    0.1500    0.0000 N   0  0
    2.4970   -0.2500    0.0000 C   0  0
    2.4820   -1.0750    0.0000 O   0  0
    1.7900    0.1750    0.0000 C   0  0
    1.0680   -0.2250    0.0000 C   0  0
    0.3610    0.2000    0.0000 S   0  0
   -0.3610   -0.2000    0.0000 S   0  0
   -1.0680    0.2250    0.0000 C   0  0
   -1.7900   -0.1750    0.0000 C   0  0
   -1.8040   -1.0000    0.0000 N   0  0
   -2.5260   -1.4000    0.0000 C   0  0
   -3.2330   -0.9750    0.0000 O   0  0
   -2.5400   -2.2250    0.0000 C   0  0
   -3.2620   -2.6250    0.0000 C   0  0
   -3.2760   -3.4500    0.0000 C   0  0
   -2.5690   -3.8740    0.0000 N   0  0
   -3.9980   -3.8490    0.0000 C   0  0
   -4.7050   -3.4240    0.0000 O   0  0
   -4.0120   -4.6740    0.0000 O   0  0
   -2.4970    0.2500    0.0000 C   0  0
   -2.4820    1.0750    0.0000 O   0  0
   -3.2180   -0.1500    0.0000 N   0  0
   -3.9250    0.2750    0.0000 C   0  0
   -4.6470   -0.1250    0.0000 C   0  0
   -4.6610   -0.9500    0.0000 O   0  0
   -5.3540    0.3000    0.0000 N   0  0
   -6.0760   -0.1000    0.0000 C   0  0
   -6.7830    0.3250    0.0000 C   0  0
   -7.5040   -0.0750    0.0000 C   0  0
   -8.2120    0.3500    0.0000 N   0  0
   -8.9330   -0.0500    0.0000 C   0  0
   -9.6400    0.3750    0.0000 C   0  0
  -10.3620   -0.0250    0.0000 C   0  0
  -11.0690    0.4000    0.0000 C   0  0
  -11.7910    0.0000    0.0000 N   0  0
    1.8040    1.0000    0.0000 N   0  0
    2.5260    1.4000    0.0000 C   0  0
    3.2330    0.9750    0.0000 O   0  0
    2.5400    2.2250    0.0000 C   0  0
    3.2620    2.6250    0.0000 C   0  0
    3.2760    3.4500    0.0000 C   0  0
    2.5690    3.8740    0.0000 N   0  0
    3.9980    3.8490    0.0000 C   0  0
    4.7050    3.4240    0.0000 O   0  0
    4.0120    4.6740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 49  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 33  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02553

> <Synonyms>
Glutathionylspermidine Disulfide

> <Origin>
Drug

> <PreferredName>
Glutathionylspermidine Disulfide

> <Canonical_Smiles>
NCCCCNCCCNC(=O)CNC(=O)C(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(N)C(=O)O

> <MMDid>
36980

> <Molecular_Formula>
C34H66N12O10S2

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
12

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
866.44663

$$$$

  SciTegic01210910592D

 47 50  0  0  1  0            999 V2000
    6.0580   -1.5400    0.0000 Cl  0  0
    6.0580   -3.5400    0.0000 Cl  0  0
    3.9440    4.1300    0.0000 O   0  0
    6.1590    6.9750    0.0000 O   0  0
    7.7900   -4.5400    0.0000 O   0  0
   10.3880   -9.0400    0.0000 O   0  0
    5.5270    3.4260    0.0000 N   0  0
    8.2900    0.9990    0.0000 N   0  0
    8.5990    0.0480    0.0000 N   0  0
    4.7580    5.9570    0.0000 N   0  0
    4.9840    8.5930    0.0000 N   0  0
    6.7060    8.7740    0.0000 N   0  0
    5.6880   10.1760    0.0000 N   0  0
    8.6560   -9.0400    0.0000 N   0  0
    6.7020    1.8080    0.0000 C   0  0  1  0  0  0
    5.7080    1.7030    0.0000 C   0  0
    7.1090    2.7210    0.0000 C   0  0
    5.1200    2.5120    0.0000 C   0  0
    6.5210    3.5300    0.0000 C   0  0
    7.2900    0.9990    0.0000 C   0  0
    4.9390    4.2350    0.0000 C   0  0
    6.9810    0.0480    0.0000 C   0  0
    7.7900   -0.5400    0.0000 C   0  0
    5.3460    5.1480    0.0000 C   0  0
    8.8780    1.8080    0.0000 C   0  0
    7.7900   -1.5400    0.0000 C   0  0
    4.5770    7.6800    0.0000 C   0  0  1  0  0  0
    5.1650    6.8710    0.0000 C   0  0
    3.5820    7.5750    0.0000 C   0  0
    2.9940    8.3840    0.0000 C   0  0
    6.9240   -2.0400    0.0000 C   0  0
    8.6560   -2.0400    0.0000 C   0  0
    6.9240   -3.0400    0.0000 C   0  0
    8.6560   -3.0400    0.0000 C   0  0
    2.0000    8.2800    0.0000 C   0  0
    3.4010    9.2980    0.0000 C   0  0
    7.7900   -3.5400    0.0000 C   0  0
    5.7930    9.1810    0.0000 C   0  0
    8.6560   -5.0400    0.0000 C   0  0
    8.6560   -6.0400    0.0000 C   0  0
    9.5220   -6.5400    0.0000 C   0  0
    7.7900   -6.5400    0.0000 C   0  0
    9.5220   -7.5400    0.0000 C   0  0
    7.7900   -7.5400    0.0000 C   0  0
    8.6560   -8.0400    0.0000 C   0  0
    9.5220   -9.5400    0.0000 C   0  0
    9.5220  -10.5400    0.0000 C   0  0
  1 31  1  0
  2 33  1  0
  3 21  2  0
  4 28  2  0
  5 37  1  0
  5 39  1  0
  6 46  2  0
  7 18  1  0
  7 19  1  0
  7 21  1  0
  8  9  1  0
  8 20  1  0
  8 25  1  0
  9 23  2  0
 10 24  1  0
 10 28  1  0
 27 11  1  1
 11 38  2  0
 12 38  1  0
 13 38  1  0
 14 45  1  0
 14 46  1  0
 15 16  1  0
 15 17  1  1
 15 20  1  0
 16 18  1  0
 17 19  1  0
 20 22  2  0
 21 24  1  0
 22 23  1  0
 23 26  1  0
 26 31  2  0
 26 32  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 35  1  0
 30 36  1  0
 31 33  1  0
 32 34  2  0
 33 37  2  0
 34 37  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
 44 45  1  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02555

> <Synonyms>
SP4160

> <Origin>
Drug

> <PreferredName>
SP4160

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(=O)C)cc4)c(Cl)c3Cl

> <MMDid>
36981

> <Molecular_Formula>
C33H42Cl2N8O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.27060742

$$$$

  SciTegic01210910592D

 37 39  0  0  1  0            999 V2000
    1.3330   -1.6210    0.0000 C   0  0
    0.5260   -1.4490    0.0000 C   0  0
   -0.0260   -2.0620    0.0000 C   0  0
    0.2710   -0.6650    0.0000 C   0  0
    0.8230   -0.0520    0.0000 C   0  0
    1.6300   -0.2230    0.0000 N   0  0
    1.8850   -1.0080    0.0000 P   0  0
    2.6700   -0.7530    0.0000 O   0  0
    1.1010   -1.2630    0.0000 O   0  0
    2.1400   -1.7920    0.0000 O   0  0
    1.5880   -2.4060    0.0000 C   0  0
    0.7810   -2.2340    0.0000 O   0  0
    0.2290   -2.8470    0.0000 C   0  0
   -0.5780   -2.6760    0.0000 C   0  0
    0.4840   -3.6320    0.0000 C   0  0
   -0.0680   -4.2450    0.0000 O   0  0
    1.2910   -3.8030    0.0000 C   0  0
    1.5460   -4.5880    0.0000 O   0  0
    1.8430   -3.1900    0.0000 C   0  0
    2.6500   -3.3620    0.0000 O   0  0
    0.5680    0.7330    0.0000 C   0  0
    1.1200    1.3460    0.0000 O   0  0
   -0.2380    0.9050    0.0000 N   0  0
   -0.4930    1.6890    0.0000 C   0  0
   -1.3000    1.8610    0.0000 C   0  0
   -1.5550    2.6450    0.0000 C   0  0
   -1.0700    3.3130    0.0000 C   0  0
   -1.5550    3.9800    0.0000 N   0  0
   -2.3400    3.7250    0.0000 C   0  0
   -3.0540    4.1380    0.0000 C   0  0
   -3.7690    3.7250    0.0000 C   0  0
   -3.7690    2.9000    0.0000 C   0  0
   -3.0540    2.4880    0.0000 C   0  0
   -2.3400    2.9000    0.0000 C   0  0
    0.0590    2.3020    0.0000 C   0  0
    0.8660    2.1310    0.0000 O   0  0
   -0.1960    3.0870    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 35  1  0
 25 26  1  0
 26 27  2  0
 26 34  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 35 36  1  0
 35 37  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02557

> <Synonyms>
Phosphoramidon

> <Origin>
Drug

> <PreferredName>
Phosphoramidon

> <Canonical_Smiles>
CC(C)CC(NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O

> <MMDid>
36982

> <Molecular_Formula>
C23H34N3O10P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.198184

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
    2.3990    1.5620    0.0000 C   0  0
    1.6840    1.9740    0.0000 C   0  0
    0.9700    1.5620    0.0000 N   0  0
    0.9700    0.7370    0.0000 C   0  0
    1.6840    0.3240    0.0000 O   0  0
    0.2550    0.3240    0.0000 C   0  0
   -0.4590    0.7370    0.0000 C   0  0
   -0.4590    1.5620    0.0000 C   0  0
    0.2550    1.9740    0.0000 C   0  0
    0.2550    2.7990    0.0000 C   0  0
   -0.4590    3.2120    0.0000 C   0  0
   -1.1740    2.7990    0.0000 C   0  0
   -1.1740    1.9740    0.0000 C   0  0
    0.2550   -0.5010    0.0000 N   0  0
   -0.4590   -0.9130    0.0000 C   0  0
   -1.1740   -0.5010    0.0000 O   0  0
   -0.4590   -1.7380    0.0000 C   0  0
    0.2550   -2.1510    0.0000 S   0  0
   -1.1740   -2.1510    0.0000 C   0  0
   -1.1740   -2.9760    0.0000 C   0  0
   -1.8880   -3.3880    0.0000 C   0  0
   -1.8880   -4.2130    0.0000 C   0  0
   -1.1740   -4.6260    0.0000 C   0  0
   -0.4590   -4.2130    0.0000 C   0  0
   -0.4590   -3.3880    0.0000 C   0  0
    1.6840    2.7990    0.0000 C   0  0
    0.9700    3.2120    0.0000 O   0  0
    2.3990    3.2120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02558

> <Synonyms>
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine

> <Origin>
Drug

> <PreferredName>
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine

> <Canonical_Smiles>
CC(NC(=O)C(Cc1ccccc1)NC(=O)C(S)Cc2ccccc2)C(=O)O

> <MMDid>
36983

> <Molecular_Formula>
C21H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.145679

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    3.7150   -0.8480    0.0000 N   0  0
    2.9080   -0.6760    0.0000 C   0  0
    2.6530    0.1080    0.0000 N   0  0
    1.8460    0.2800    0.0000 C   0  0
    1.5910    1.0650    0.0000 N   0  0
    1.2940   -0.3330    0.0000 C   0  0
    0.4870   -0.1620    0.0000 C   0  0
   -0.0650   -0.7750    0.0000 C   0  0
    0.1900   -1.5590    0.0000 C   0  0
    0.9970   -1.7310    0.0000 C   0  0
    1.5490   -1.1180    0.0000 C   0  0
    2.3560   -1.2890    0.0000 N   0  0
   -0.8720   -0.6030    0.0000 C   0  0
   -1.1270    0.1820    0.0000 N   0  0
   -0.6420    0.8490    0.0000 C   0  0
   -1.1270    1.5160    0.0000 C   0  0
   -1.9110    1.2610    0.0000 C   0  0
   -2.6260    1.6740    0.0000 C   0  0
   -3.3400    1.2610    0.0000 C   0  0
   -3.3400    0.4360    0.0000 C   0  0
   -2.6260    0.0240    0.0000 C   0  0
   -1.9110    0.4360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02559

> <Synonyms>
6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine

> <Origin>
Drug

> <PreferredName>
6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine

> <Canonical_Smiles>
NC1NC(N)C2CC(CN3CCC4CCCCC34)CCC2N1

> <MMDid>
36984

> <Molecular_Formula>
C17H33N5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.273595

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    0.6930    1.9930    0.0000 C   0  0
    1.1050    1.2780    0.0000 C   0  0
    1.8200    1.6910    0.0000 O   0  0
    1.1050    0.4530    0.0000 N   0  0
    0.3910    0.0410    0.0000 C   0  0
   -0.3240    0.4530    0.0000 C   0  0
   -0.3240    1.2780    0.0000 C   0  0
    0.3910    1.6910    0.0000 C   0  0
    0.3910    2.5160    0.0000 C   0  0
   -0.3240    2.9280    0.0000 C   0  0
   -0.3240    3.7530    0.0000 Cl  0  0
   -1.0380    2.5160    0.0000 C   0  0
   -1.0380    1.6910    0.0000 C   0  0
    0.3910   -0.7840    0.0000 B   0  5
    1.2160   -0.7840    0.0000 O   0  0
   -0.4340   -0.7840    0.0000 O   0  0
    0.3910   -1.6090    0.0000 O   0  0
   -0.3240   -2.0220    0.0000 C   0  0
   -0.3240   -2.8470    0.0000 C   0  0
    0.3910   -3.2590    0.0000 N   0  0
   -1.0380   -3.2590    0.0000 C   0  0
   -1.7530   -2.8470    0.0000 O   0  0
   -1.0380   -4.0840    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  1  14  -1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02560
DB03607

> <Synonyms>
D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine
D-Para-Chlorophenyl-1-Acetamidoboronic Acid Alanine

> <Origin>
Drug
Drug

> <PreferredName>
D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(Cl)cc1)[B-](O)(O)OCC(N)C(=O)O

> <MMDid>
36985

> <Molecular_Formula>
C13H19BClN2O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
344.10555371

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    2.2280    0.6550    0.0000 C   0  0
    2.2280   -0.1700    0.0000 C   0  0
    2.9420   -0.5820    0.0000 O   0  0
    1.5130   -0.5820    0.0000 C   0  0
    1.5130   -1.4070    0.0000 O   0  0
    0.7980   -0.1700    0.0000 C   0  0
    0.7980    0.6550    0.0000 C   0  0
    0.0840    1.0680    0.0000 N   0  0
   -0.6300    0.6550    0.0000 C   0  0
   -1.3450    1.0680    0.0000 N   0  0
   -2.0590    0.6550    0.0000 C   0  0
   -2.0590   -0.1700    0.0000 N   0  0
   -1.3450   -0.5820    0.0000 C   0  0
   -1.3450   -1.4070    0.0000 O   0  0
   -0.6300   -0.1700    0.0000 C   0  0
    0.0840   -0.5820    0.0000 N   0  0
   -2.7740    1.0680    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 16  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 15  1  0
 10 11  1  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02562

> <Synonyms>
Quinonoid 7,8-Tetrahydrobiopterin

> <Origin>
Drug

> <PreferredName>
Quinonoid 7,8-Tetrahydrobiopterin

> <Canonical_Smiles>
CC(O)C(O)C1CNC2=NC(=NC(=O)C2=N1)N

> <MMDid>
36986

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   -1.7540   -4.5380    0.0000 C   0  0
   -1.0390   -4.1250    0.0000 N   0  0
   -0.3250   -4.5380    0.0000 C   0  0
   -1.0390   -3.3000    0.0000 C   0  0
   -0.3250   -2.8880    0.0000 C   0  0
   -0.3250   -2.0620    0.0000 C   0  0
   -1.0390   -1.6500    0.0000 C   0  0
   -1.7540   -2.0620    0.0000 C   0  0
   -1.7540   -2.8880    0.0000 C   0  0
   -1.0390   -0.8250    0.0000 C   0  0
   -1.7540   -0.4120    0.0000 O   0  0
   -0.3250   -0.4120    0.0000 N   0  0
   -0.3250    0.4120    0.0000 C   0  0
    0.3900    0.8250    0.0000 C   0  0
    0.3900    1.6500    0.0000 C   0  0
    1.1040    2.0620    0.0000 C   0  0
    1.1040    2.8880    0.0000 C   0  0
    1.8190    3.3000    0.0000 C   0  0
    1.8190    4.1250    0.0000 C   0  0
    1.1040    4.5380    0.0000 O   0  0
    2.5330    4.5380    0.0000 N   0  0
    2.5330    5.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02565

> <Synonyms>
4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

> <Origin>
Drug

> <PreferredName>
4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

> <Canonical_Smiles>
CN(C)c1ccc(cc1)C(=O)NCCCCCCC(O)N=O

> <MMDid>
36987

> <Molecular_Formula>
C16H25N3O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.189592

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
   -0.5040   -1.9900    0.0000 C   0  0
    0.2100   -1.5770    0.0000 C   0  0
    0.9250   -1.9900    0.0000 O   0  0
    0.2100   -0.7520    0.0000 C   0  0
    0.9250   -0.3400    0.0000 C   0  0
    0.9250    0.4850    0.0000 C   0  0
    0.2100    0.8980    0.0000 N   0  0
   -0.5040    0.4850    0.0000 C   0  0
   -1.2190    0.8980    0.0000 C   0  0
   -1.2190    1.7230    0.0000 O   0  0
   -1.9330    0.4850    0.0000 C   0  0
   -1.9330   -0.3400    0.0000 C   0  0
   -1.2190   -0.7520    0.0000 C   0  0
   -0.5040   -0.3400    0.0000 C   0  0
    1.6390    0.8980    0.0000 C   0  0
    1.6390    1.7230    0.0000 O   0  0
    2.3540    0.4850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 14  2  0
  5  6  2  0
  6  7  1  0
  6 15  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02566

> <Synonyms>
8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid

> <Canonical_Smiles>
CC(O)c1cc(nc2C(O)CC=Cc12)C(=O)O

> <MMDid>
36988

> <Molecular_Formula>
C12H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.084459

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.3710   -0.5690    0.0000 C   0  0
    4.6560   -0.9820    0.0000 S   0  0
    3.9420   -0.5690    0.0000 C   0  0
    3.9420    0.2560    0.0000 C   0  0
    3.2270    0.6680    0.0000 C   0  0
    2.5130    0.2560    0.0000 C   0  0
    2.5130   -0.5690    0.0000 C   0  0
    1.7980   -0.9820    0.0000 N   0  0
    1.0840   -0.5690    0.0000 C   0  0
    1.0840    0.2560    0.0000 N   0  0
    0.3700    0.6680    0.0000 C   0  0
   -0.3450    0.2560    0.0000 C   0  0
   -1.0590    0.6680    0.0000 C   0  0
   -1.7740    0.2560    0.0000 C   0  0
   -1.7740   -0.5690    0.0000 C   0  0
   -2.4880   -0.9820    0.0000 O   0  0
   -1.0590   -0.9820    0.0000 N   0  0
   -1.0590   -1.8060    0.0000 C   0  0
   -0.3450   -0.5690    0.0000 C   0  0
    0.3700   -0.9820    0.0000 N   0  0
   -2.4880    0.6680    0.0000 C   0  0
   -2.4880    1.4940    0.0000 C   0  0
   -1.7740    1.9060    0.0000 Cl  0  0
   -3.2030    1.9060    0.0000 C   0  0
   -3.9170    1.4940    0.0000 C   0  0
   -3.9170    0.6680    0.0000 C   0  0
   -3.2030    0.2560    0.0000 C   0  0
   -3.2030   -0.5690    0.0000 Cl  0  0
    3.2270   -0.9820    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  9 10  1  0
  9 20  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 14 21  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 27  2  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02567

> <Synonyms>
PD173955

> <Origin>
Drug

> <PreferredName>
PD173955

> <Canonical_Smiles>
CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1

> <MMDid>
36989

> <Molecular_Formula>
C21H16Cl2N4OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.04218742

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    4.2690   -2.5590    0.0000 O   0  0
    6.0810   -1.3640    0.0000 N   0  0
    4.2690    0.4410    0.0000 N   0  0
    3.4030   -1.0590    0.0000 N   0  0
    2.5370    0.4410    0.0000 N   0  0
    9.0170    0.8640    0.0000 N   0  0
    6.0810    0.2460    0.0000 C   0  0
    5.1350   -0.0590    0.0000 C   0  0
    6.3920    1.1960    0.0000 C   0  0
    5.1350   -1.0590    0.0000 C   0  0
    6.6650   -0.5590    0.0000 C   0  0
    7.3700    1.4020    0.0000 C   0  0
    4.2690   -1.5590    0.0000 C   0  0
    3.4030   -0.0590    0.0000 C   0  0
    7.6810    2.3530    0.0000 C   0  0
    8.0380    0.6580    0.0000 C   0  0
    8.6600    2.5590    0.0000 C   0  0
    9.3270    1.8150    0.0000 C   0  0
  1 13  2  0
  2 10  1  0
  2 11  1  0
  3  8  1  0
  3 14  1  0
  4 13  1  0
  4 14  2  0
  5 14  1  0
  6 16  2  0
  6 18  1  0
  7  8  1  0
  7  9  1  0
  7 11  2  0
  8 10  2  0
  9 12  1  0
 10 13  1  0
 12 15  2  0
 12 16  1  0
 15 17  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02568

> <Synonyms>
Peldesine

> <Origin>
Drug

> <PreferredName>
Peldesine

> <Canonical_Smiles>
NC1=NC(=O)c2[nH]cc(Cc3cccnc3)c2N1

> <MMDid>
36990

> <Molecular_Formula>
C12H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.09636

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
   -0.6450   -3.0000    0.0000 C   0  0
   -1.1970   -2.3860    0.0000 C   0  0
   -0.9420   -1.6020    0.0000 C   0  0
   -1.4940   -0.9890    0.0000 N   0  0
   -1.2390   -0.2040    0.0000 C   0  0
   -0.4540    0.0510    0.0000 O   0  0
   -0.4540    0.8760    0.0000 C   0  0
    0.2130    1.3610    0.0000 C   0  0
    0.9670    1.0250    0.0000 O   0  0
    1.6340    1.5100    0.0000 P   0  0
    1.1490    2.1780    0.0000 O   0  0
    2.1190    0.8430    0.0000 O   0  0
    2.3020    1.9950    0.0000 O   0  0
    3.0550    1.6590    0.0000 P   0  0
    3.3910    2.4130    0.0000 O   0  0
    2.7200    0.9060    0.0000 O   0  0
    3.8090    1.3240    0.0000 O   0  0
   -1.2390    1.1310    0.0000 C   0  0
   -1.7240    0.4630    0.0000 C   0  0
   -2.3010   -1.1600    0.0000 C   0  0
   -2.8530   -0.5470    0.0000 O   0  0
   -2.5560   -1.9450    0.0000 N   0  0
   -2.0040   -2.5580    0.0000 C   0  0
   -2.2590   -3.3430    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02569

> <Synonyms>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate

> <Canonical_Smiles>
CC1=CN(C2OC(COP(=O)(O)OP(=O)(O)O)C=C2)C(=O)NC1=O

> <MMDid>
36991

> <Molecular_Formula>
C10H14N2O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.012372

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.3300   -2.2850    0.0000 O   0  0
    0.3850   -1.8720    0.0000 C   0  0
    1.0990   -2.2850    0.0000 O   0  0
    0.3850   -1.0470    0.0000 C   0  0
    1.0990   -0.6350    0.0000 S   0  0
   -0.3300   -0.6350    0.0000 C   0  0
   -0.3300    0.1900    0.0000 C   0  0
    0.3850    0.6030    0.0000 C   0  0
    0.3850    1.4280    0.0000 C   0  0
   -0.3300    1.8400    0.0000 C   0  0
   -0.3300    2.6650    0.0000 I   0  0
   -1.0440    1.4280    0.0000 C   0  0
   -1.0440    0.6030    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02570

> <Synonyms>
PD150606

> <Origin>
Drug

> <PreferredName>
PD150606

> <Canonical_Smiles>
OC(=O)C(S)Cc1ccc(I)cc1

> <MMDid>
36992

> <Molecular_Formula>
C9H9IO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.936794

$$$$

  SciTegic01210910592D

126133  0  0  1  0            999 V2000
   -1.7000   -1.6350    0.0000 N   0  0
   -1.9140   -0.8380    0.0000 C   0  0
   -1.3300   -0.2550    0.0000 C   0  0
   -0.5340   -0.4680    0.0000 O   0  0
    0.0500    0.1150    0.0000 C   0  0
   -0.1640    0.9120    0.0000 O   0  0
    0.8470   -0.0980    0.0000 N   0  0
    1.4300    0.4850    0.0000 C   0  0
    2.2270    0.2710    0.0000 C   0  0
    2.8100    0.8550    0.0000 C   0  0
    3.6070    0.6410    0.0000 O   0  0
    4.1910    1.2240    0.0000 C   0  0
    4.9880    1.0110    0.0000 C   0  0
    5.5710    1.5940    0.0000 O   0  0
    6.3680    1.3810    0.0000 C   0  0
    6.9510    1.9640    0.0000 C   0  0
    7.7480    1.7510    0.0000 O   0  0
    8.3310    2.3340    0.0000 C   0  0
    9.1280    2.1200    0.0000 C   0  0
    9.7120    2.7040    0.0000 C   0  0
   10.5080    2.4900    0.0000 N   0  0
   11.0920    3.0740    0.0000 C   0  0
   11.9170    3.0740    0.0000 C   0  0
   12.5000    2.4900    0.0000 N   0  0
   13.2970    2.7040    0.0000 C   0  0
   13.8800    2.1200    0.0000 C   0  0
   14.6770    2.3340    0.0000 C   0  0
   15.2610    1.7510    0.0000 N   0  0
   15.0470    0.9540    0.0000 C   0  0
   15.6310    0.3700    0.0000 C   0  0
   16.4280    0.5840    0.0000 N   0  0
   17.0110    0.0010    0.0000 C   0  0
   16.7970   -0.7960    0.0000 C   0  0
   17.3810   -1.3800    0.0000 C   0  0
   17.1670   -2.1770    0.0000 N   0  0
   17.7500   -2.7600    0.0000 C   0  0
   18.5470   -2.5460    0.0000 O   0  0
   17.5370   -3.5570    0.0000 C   0  0
   16.7400   -3.7700    0.0000 C   0  0
   16.5270   -4.5670    0.0000 C   0  0
   15.7300   -4.7810    0.0000 O   0  0
   15.1460   -4.1970    0.0000 C   0  0
   15.3600   -3.4000    0.0000 O   0  0
   14.7760   -2.8170    0.0000 C   0  0
   14.9900   -2.0200    0.0000 C   0  0
   15.7870   -1.8070    0.0000 O   0  0
   13.9800   -3.0310    0.0000 C   0  0
   13.3960   -2.4470    0.0000 O   0  0
   13.7660   -3.8280    0.0000 C   0  0
   12.9690   -4.0410    0.0000 O   0  0
   14.3490   -4.4110    0.0000 C   0  0
   14.1360   -5.2080    0.0000 O   0  0
   17.1100   -5.1510    0.0000 C   0  0
   17.9070   -4.9370    0.0000 C   0  0
   18.1200   -4.1400    0.0000 C   0  0
   18.4900   -5.5200    0.0000 N   0  3
   19.2870   -5.3070    0.0000 O   0  5
   18.2770   -6.3170    0.0000 O   0  0
   16.6410    1.3810    0.0000 C   0  0
   16.0580    1.9640    0.0000 C   0  0
   11.9170    3.8990    0.0000 C   0  0
   12.5000    4.4820    0.0000 O   0  0
   11.0920    3.8990    0.0000 C   0  0
   10.5080    4.4820    0.0000 O   0  0
   -2.7110   -0.6250    0.0000 C   0  0
   -3.2940   -1.2080    0.0000 O   0  0
   -4.0910   -0.9940    0.0000 C   0  0
   -4.3040   -0.1980    0.0000 O   0  0
   -4.6740   -1.5780    0.0000 N   0  0
   -5.4710   -1.3640    0.0000 C   0  0
   -6.0540   -1.9480    0.0000 C   0  0
   -6.8510   -1.7340    0.0000 C   0  0
   -7.4350   -2.3180    0.0000 O   0  0
   -8.2320   -2.1040    0.0000 C   0  0
   -8.8150   -2.6870    0.0000 C   0  0
   -9.6120   -2.4740    0.0000 O   0  0
  -10.1950   -3.0570    0.0000 C   0  0
  -10.9920   -2.8440    0.0000 C   0  0
  -11.5760   -3.4270    0.0000 O   0  0
  -12.3720   -3.2140    0.0000 C   0  0
  -12.9560   -3.7970    0.0000 C   0  0
  -13.7530   -3.5830    0.0000 C   0  0
  -14.3360   -4.1670    0.0000 N   0  0
  -15.1330   -3.9530    0.0000 C   0  0
  -15.5450   -3.2390    0.0000 C   0  0
  -15.3320   -2.4420    0.0000 N   0  0
  -15.9150   -1.8580    0.0000 C   0  0
  -15.7020   -1.0620    0.0000 C   0  0
  -16.2850   -0.4780    0.0000 C   0  0
  -16.0720    0.3190    0.0000 N   0  0
  -15.2750    0.5320    0.0000 C   0  0
  -15.0610    1.3290    0.0000 C   0  0
  -15.6440    1.9120    0.0000 N   0  0
  -15.4310    2.7090    0.0000 C   0  0
  -14.6340    2.9230    0.0000 C   0  0
  -14.4210    3.7200    0.0000 C   0  0
  -13.6240    3.9330    0.0000 N   0  0
  -13.4100    4.7300    0.0000 C   0  0
  -13.9940    5.3140    0.0000 O   0  0
  -12.6130    4.9440    0.0000 C   0  0
  -12.0300    4.3600    0.0000 C   0  0
  -11.2330    4.5740    0.0000 C   0  0
  -10.6500    3.9900    0.0000 O   0  0
  -10.8630    3.1940    0.0000 C   0  0
  -11.6600    2.9800    0.0000 O   0  0
  -11.8740    2.1830    0.0000 C   0  0
  -12.6700    1.9700    0.0000 C   0  0
  -13.2540    2.5530    0.0000 O   0  0
  -11.2900    1.6000    0.0000 C   0  0
  -11.5040    0.8030    0.0000 O   0  0
  -10.4930    1.8130    0.0000 C   0  0
   -9.9100    1.2300    0.0000 O   0  0
  -10.2800    2.6100    0.0000 C   0  0
   -9.4830    2.8240    0.0000 O   0  0
  -11.0200    5.3710    0.0000 C   0  0
  -11.6030    5.9540    0.0000 C   0  0
  -12.4000    5.7410    0.0000 C   0  0
  -11.3890    6.7510    0.0000 N   0  3
  -11.9730    7.3340    0.0000 O   0  5
  -10.5920    6.9640    0.0000 O   0  0
  -16.4410    1.6990    0.0000 C   0  0
  -16.6550    0.9020    0.0000 C   0  0
  -16.2600   -3.6510    0.0000 C   0  0
  -17.0570   -3.4380    0.0000 O   0  0
  -15.8470   -4.3660    0.0000 C   0  0
  -16.0610   -5.1630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 65  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 63  1  0
 23 24  1  0
 23 61  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 60  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 59  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 55  2  0
 39 40  2  0
 40 41  1  0
 40 53  1  0
 41 42  1  0
 42 43  1  0
 42 51  1  0
 43 44  1  0
 44 45  1  0
 44 47  1  0
 45 46  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 59 60  1  0
 61 62  2  0
 61 63  1  0
 63 64  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  2  0
 84125  1  0
 85 86  1  0
 85123  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 90122  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 93121  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 98100  1  0
100101  1  0
100117  2  0
101102  2  0
102103  1  0
102115  1  0
103104  1  0
104105  1  0
104113  1  0
105106  1  0
106107  1  0
106109  1  0
107108  1  0
109110  1  0
109111  1  0
111112  1  0
111113  1  0
113114  1  0
115116  2  0
116117  1  0
116118  1  0
118119  1  0
118120  2  0
121122  1  0
123124  2  0
123125  1  0
125126  2  0
M  CHG  4  56   1  57  -1 118   1 119  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02572

> <Synonyms>
BV4

> <Origin>
Drug

> <PreferredName>
BV4

> <Canonical_Smiles>
NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(OC4OC(CO)C(O)C(O)C4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+](=O)[O-])C
C6)C(=O)C5=O

> <MMDid>
36993

> <Molecular_Formula>
C79H123N15O32

> <H_Count>
123

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
15

> <O_Count>
32

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1793.845865

$$$$

  SciTegic01210910592D

 37 41  0  0  1  0            999 V2000
    4.2160    1.5970    0.0000 N   0  0
    3.8040    0.8820    0.0000 C   0  0
    2.9790    0.8820    0.0000 N   0  0
    2.5660    0.1680    0.0000 C   0  0
    1.7420    0.1680    0.0000 O   0  0
    2.9790   -0.5470    0.0000 N   0  0
    3.8040   -0.5470    0.0000 C   0  0
    4.2160    0.1680    0.0000 C   0  0
    2.5660   -1.2610    0.0000 C   0  0
    1.7460   -1.3470    0.0000 C   0  0
    1.5740   -2.1540    0.0000 C   0  0
    0.8210   -2.4900    0.0000 O   0  0
    0.1530   -2.0050    0.0000 P   0  0
   -0.3320   -2.6720    0.0000 O   0  0
    0.6380   -1.3380    0.0000 O   0  0
   -0.5140   -1.5200    0.0000 O   0  0
   -0.4280   -0.7000    0.0000 C   0  0
   -1.0950   -0.2150    0.0000 C   0  0
   -1.0950    0.6100    0.0000 O   0  0
   -1.8800    0.8650    0.0000 C   0  0
   -2.3650    0.1980    0.0000 C   0  0
   -1.8800   -0.4700    0.0000 C   0  0
   -2.1350   -1.2540    0.0000 O   0  0
   -2.1350    1.6500    0.0000 N   0  0
   -1.6500    2.3170    0.0000 C   0  0
   -2.1350    2.9850    0.0000 N   0  0
   -2.9200    2.7300    0.0000 C   0  0
   -3.6340    3.1420    0.0000 C   0  0
   -3.6340    3.9670    0.0000 N   0  0
   -4.3480    2.7300    0.0000 N   0  0
   -4.3480    1.9050    0.0000 C   0  0
   -3.6340    1.4920    0.0000 N   0  0
   -2.9200    1.9050    0.0000 C   0  0
    2.2890   -2.5670    0.0000 C   0  0
    2.3750   -3.3870    0.0000 C   0  0
    1.7080   -3.8720    0.0000 O   0  0
    2.9020   -2.0150    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 33  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 33  2  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 34 35  1  0
 34 37  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02573

> <Synonyms>
2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CC(OP(=O)(O)OCC3OC(CC3O)n4cnc5c(N)ncnc45)C(CO)O2

> <MMDid>
36994

> <Molecular_Formula>
C19H25N8O9P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
540.148214

$$$$

  SciTegic01210910592D

 84 89  0  0  1  0            999 V2000
   -1.0040    0.5400    0.0000 N   0  0
   -1.7180    0.1280    0.0000 C   0  0
   -2.4330    0.5400    0.0000 C   0  0
   -2.4330    1.3650    0.0000 O   0  0
   -3.1470    1.7780    0.0000 C   0  0
   -3.8620    1.3650    0.0000 O   0  0
   -3.1470    2.6030    0.0000 N   0  0
   -3.8620    3.0150    0.0000 C   0  0
   -3.8620    3.8400    0.0000 C   0  0
   -4.5760    4.2530    0.0000 C   0  0
   -4.5760    5.0780    0.0000 N   0  0
   -3.8620    5.4900    0.0000 C   0  0
   -3.8620    6.3150    0.0000 C   0  0
   -4.5760    6.7280    0.0000 N   0  0
   -4.5760    7.5530    0.0000 C   0  0
   -3.8620    7.9650    0.0000 C   0  0
   -3.8620    8.7900    0.0000 C   0  0
   -3.1470    9.2030    0.0000 N   0  0
   -3.1470   10.0280    0.0000 C   0  0
   -3.8620   10.4400    0.0000 O   0  0
   -2.4330   10.4400    0.0000 C   0  0
   -1.7180   10.0280    0.0000 C   0  0
   -1.0040   10.4400    0.0000 C   0  0
   -0.2890   10.0280    0.0000 O   0  0
   -0.2890    9.2030    0.0000 C   0  0
   -1.0040    8.7900    0.0000 O   0  0
   -1.0040    7.9650    0.0000 C   0  0
   -1.7180    7.5530    0.0000 C   0  0
   -2.4330    7.9650    0.0000 O   0  0
   -0.2890    7.5530    0.0000 C   0  0
   -0.2890    6.7280    0.0000 O   0  0
    0.4250    7.9650    0.0000 C   0  0
    1.1400    7.5530    0.0000 O   0  0
    0.4250    8.7900    0.0000 C   0  0
    1.1400    9.2030    0.0000 O   0  0
   -1.0040   11.2650    0.0000 C   0  0
   -1.7180   11.6780    0.0000 C   0  0
   -2.4330   11.2650    0.0000 C   0  0
   -1.7180   12.5030    0.0000 N   0  3
   -2.4330   12.9150    0.0000 O   0  5
   -1.0040   12.9150    0.0000 O   0  0
   -5.2900    6.3150    0.0000 C   0  0
   -5.2900    5.4900    0.0000 C   0  0
   -1.7180   -0.6970    0.0000 C   0  0
   -1.0040   -1.1100    0.0000 O   0  0
   -1.0040   -1.9350    0.0000 C   0  0
   -1.7180   -2.3470    0.0000 O   0  0
   -0.2890   -2.3470    0.0000 N   0  0
   -0.2890   -3.1720    0.0000 C   0  0
    0.4250   -3.5850    0.0000 C   0  0
    0.4250   -4.4100    0.0000 C   0  0
    1.1400   -4.8220    0.0000 N   0  0
    1.1400   -5.6470    0.0000 C   0  0
    1.8540   -6.0600    0.0000 C   0  0
    2.5690   -5.6470    0.0000 N   0  0
    3.2830   -6.0600    0.0000 C   0  0
    3.2830   -6.8850    0.0000 C   0  0
    3.9980   -7.2970    0.0000 C   0  0
    3.9980   -8.1220    0.0000 N   0  0
    4.7120   -8.5350    0.0000 C   0  0
    5.4270   -8.1220    0.0000 O   0  0
    4.7120   -9.3600    0.0000 C   0  0
    3.9980   -9.7720    0.0000 C   0  0
    3.9980  -10.5970    0.0000 C   0  0
    3.2830  -11.0100    0.0000 O   0  0
    2.5690  -10.5970    0.0000 C   0  0
    2.5690   -9.7720    0.0000 O   0  0
    1.8540   -9.3600    0.0000 C   0  0
    1.8540   -8.5350    0.0000 C   0  0
    2.5690   -8.1220    0.0000 O   0  0
    1.1400   -9.7720    0.0000 C   0  0
    0.4250   -9.3600    0.0000 O   0  0
    1.1400  -10.5970    0.0000 C   0  0
    0.4250  -11.0100    0.0000 O   0  0
    1.8540  -11.0100    0.0000 C   0  0
    1.8540  -11.8350    0.0000 O   0  0
    4.7120  -11.0100    0.0000 C   0  0
    5.4270  -10.5970    0.0000 C   0  0
    5.4270   -9.7720    0.0000 C   0  0
    6.1410  -11.0100    0.0000 N   0  3
    6.8560  -10.5970    0.0000 O   0  5
    6.1410  -11.8350    0.0000 O   0  0
    2.5690   -4.8220    0.0000 C   0  0
    1.8540   -4.4100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 44  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 43  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 42  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 38  2  0
 22 23  2  0
 23 24  1  0
 23 36  1  0
 24 25  1  0
 25 26  1  0
 25 34  1  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 84  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 83  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 62 79  2  0
 63 64  2  0
 64 65  1  0
 64 77  1  0
 65 66  1  0
 66 67  1  0
 66 75  1  0
 67 68  1  0
 68 69  1  0
 68 71  1  0
 69 70  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 77 78  2  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  2  0
 83 84  1  0
M  CHG  4  39   1  40  -1  80   1  81  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02574

> <Synonyms>
BV2

> <Origin>
Drug

> <PreferredName>
BV2

> <Canonical_Smiles>
NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc(c2)[N+](=O)[O-])CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+](=O)[O-])CC4

> <MMDid>
36995

> <Molecular_Formula>
C51H79N11O22

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
11

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.540119

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
    4.2870    0.1900    0.0000 O   0  0
    3.5720   -0.2220    0.0000 C   0  0
    2.8580    0.1900    0.0000 C   0  0
    2.1430   -0.2220    0.0000 O   0  0
    1.4290    0.1900    0.0000 C   0  0
    0.7140   -0.2220    0.0000 C   0  0
    0.0000    0.1900    0.0000 O   0  0
   -0.7140   -0.2220    0.0000 C   0  0
   -1.4290    0.1900    0.0000 C   0  0
   -2.1430   -0.2220    0.0000 O   0  0
   -2.8580    0.1900    0.0000 C   0  0
   -3.5720   -0.2220    0.0000 C   0  0
   -4.2870    0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02575

> <Synonyms>
Tetraethylene Glycol

> <Origin>
Drug

> <PreferredName>
Tetraethylene Glycol

> <Canonical_Smiles>
OCCOCCOCCOCCO

> <MMDid>
36996

> <Molecular_Formula>
C8H18O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.115425

$$$$

  SciTegic01210910592D

  5  4  0  0  1  0            999 V2000
   -0.1250   -0.8640    0.0000 C   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 O   0  0
    0.3430    0.4860    0.0000 C   0  0
    1.1230    0.2160    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02576

> <Synonyms>
F-Loop of Vitamin B12

> <Origin>
Drug

> <PreferredName>
F-Loop of Vitamin B12

> <Canonical_Smiles>
CC(O)C[NH3+]

> <MMDid>
36997

> <Molecular_Formula>
C3H10NO

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
76.076788

$$$$

  SciTegic01210910592D

 43 50  0  0  1  0            999 V2000
    2.8160    0.1400    0.0000 C   0  0
    2.0810    0.5480    0.0000 C   0  0
    1.5450    1.1810    0.0000 C   0  0
    2.1900    1.6520    0.0000 C   0  0
    1.5790    2.2170    0.0000 C   0  0
    2.1040    2.8460    0.0000 C   0  0
    2.9200    2.7460    0.0000 O   0  0
    1.6920    3.5490    0.0000 O   0  0
    0.7750    0.8770    0.0000 C   0  0
    0.1170    1.2860    0.0000 C   0  0
   -0.5750    0.9510    0.0000 C   0  0
   -0.6830    0.1200    0.0000 N   0  3
   -1.5350    0.0800    0.0000 C   0  0
   -1.9220   -0.5830    0.0000 C   0  0
   -1.5770   -1.2630    0.0000 C   0  0
   -0.7390   -1.3300    0.0000 N   0  0
   -0.6420   -2.1520    0.0000 C   0  0
    0.0560   -2.4600    0.0000 C   0  0
    0.0250   -0.9420    0.0000 C   0  0
    1.5670   -2.0490    0.0000 C   0  0
    1.4120   -0.0490    0.0000 C   0  0
    2.4800   -0.8120    0.0000 C   0  0
    1.4520   -0.8730    0.0000 C   0  0
    0.7580   -1.3190    0.0000 N   0  3
    0.7980   -2.1430    0.0000 Fe  0  0
    0.7750    0.0740    0.0000 N   0  0
    1.6460   -0.0400    0.0000 C   0  0
    2.1860   -1.2500    0.0000 C   0  0
    1.2250   -2.8830    0.0000 C   0  0
    0.6170   -3.5030    0.0000 C   0  0
   -1.3680   -2.5680    0.0000 C   0  0
   -1.0810   -3.3480    0.0000 C   0  0
   -1.9630   -2.0160    0.0000 C   0  0
   -2.5630   -2.6360    0.0000 C   0  0
   -2.3560   -3.4420    0.0000 C   0  0
   -1.8790    0.8180    0.0000 C   0  0
   -1.2760    1.3670    0.0000 C   0  0
   -1.3920    2.1840    0.0000 C   0  0
   -2.0830    2.6440    0.0000 C   0  0
   -2.1640    3.4720    0.0000 C   0  0
   -1.4760    3.9340    0.0000 O   0  0
   -2.8930    3.8650    0.0000 O   0  0
   -2.6490    1.1100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 26  1  0
 10 11  1  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 25  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 15 16  1  0
 15 33  2  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 17 31  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 20 29  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 36 43  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  CHG  2  12   1  24   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02577
DB03014

> <Synonyms>
Mesoheme
Heme

> <Origin>
Drug
Drug

> <PreferredName>
Mesoheme

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(=C(C)C8=[N+]7[Fe]4(N2C1=C8)n56)C=C)C(=C3CCC(=O)O)C

> <MMDid>
36998

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
614.1830688

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
   -4.2040   -0.8730    0.0000 C   0  0
   -4.2040   -0.0480    0.0000 C   0  0
   -3.4900    0.3650    0.0000 N   0  0
   -2.7750   -0.0480    0.0000 C   0  0
   -2.7750   -0.8730    0.0000 O   0  0
   -2.0610    0.3650    0.0000 C   0  0
   -2.0610    1.1900    0.0000 C   0  0
   -1.3460   -0.0480    0.0000 N   0  0
   -0.6320    0.3650    0.0000 C   0  0
   -0.6320    1.1900    0.0000 O   0  0
    0.0820   -0.0480    0.0000 C   0  0
    0.7970    0.3650    0.0000 C   0  0
    1.5110   -0.0480    0.0000 C   0  0
    2.2260    0.3650    0.0000 C   0  0
    2.9400   -0.0480    0.0000 C   0  0
    3.6550    0.3650    0.0000 N   0  0
    4.3690   -0.0480    0.0000 C   0  0
    4.3690   -0.8730    0.0000 O   0  0
    5.0840    0.3650    0.0000 C   0  0
    5.7980   -0.0480    0.0000 N   0  3
    2.9400   -0.8730    0.0000 C   0  0
    2.2260   -1.2850    0.0000 O   0  5
    3.6550   -1.2850    0.0000 O   0  0
   -4.9190    0.3650    0.0000 C   0  0
   -4.9190    1.1900    0.0000 O   0  0
   -5.6330   -0.0480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 24 26  2  0
M  CHG  2  20   1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02578

> <Synonyms>
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanyl-D-Alanine

> <Origin>
Drug

> <PreferredName>
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanyl-D-Alanine

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)CCCCC(NC(=O)C[NH3+])C(=O)[O-])C(=O)O

> <MMDid>
36999

> <Molecular_Formula>
C15H26N4O7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.180151

$$$$

  SciTegic01210910592D

 18 17  0  0  0  0            999 V2000
    6.0730    0.2060    0.0000 C   0  0
    5.3580   -0.2060    0.0000 O   0  0
    4.6440    0.2060    0.0000 C   0  0
    3.9300   -0.2060    0.0000 C   0  0
    3.2150    0.2060    0.0000 O   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 O   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 O   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 O   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -4.6440   -0.2060    0.0000 C   0  0
   -5.3580    0.2060    0.0000 O   0  0
   -6.0730   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02580

> <Synonyms>
1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane

> <Origin>
Drug

> <PreferredName>
1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane

> <Canonical_Smiles>
COCCOCCOCCOCCOCCOC

> <MMDid>
37000

> <Molecular_Formula>
C12H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.17294

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
   -2.2280   -6.6230    0.0000 C   0  0
   -2.7800   -6.0100    0.0000 C   0  0
   -3.5870   -6.1820    0.0000 C   0  0
   -2.5250   -5.2250    0.0000 C   0  0
   -1.7180   -5.0540    0.0000 C   0  0
   -1.1660   -5.6670    0.0000 N   0  0
   -1.4210   -6.4520    0.0000 C   0  0
   -2.2060   -6.1970    0.0000 N   0  0
   -0.8690   -7.0650    0.0000 N   0  0
   -1.4630   -4.2690    0.0000 C   0  0
   -0.6560   -4.0980    0.0000 O   0  0
   -2.0150   -3.6560    0.0000 N   0  0
   -1.7600   -2.8720    0.0000 C   0  0
   -2.3120   -2.2580    0.0000 C   0  0
   -3.1190   -2.4300    0.0000 O   0  0
   -2.0570   -1.4740    0.0000 N   0  0
   -1.2500   -1.3020    0.0000 C   0  0
   -0.9960   -0.5180    0.0000 C   0  0
   -1.5480    0.0950    0.0000 C   0  0
   -2.3540   -0.0760    0.0000 C   0  0
   -2.6090   -0.8610    0.0000 C   0  0
   -1.2930    0.8800    0.0000 C   0  0
   -0.5080    1.1350    0.0000 C   0  0
   -0.5080    1.9600    0.0000 C   0  0
   -1.2930    2.2150    0.0000 N   0  0
   -1.7780    1.5480    0.0000 N   0  0
   -2.6020    1.5480    0.0000 C   0  0
    0.1600    2.4450    0.0000 C   0  0
    0.9130    2.1090    0.0000 C   0  0
    1.5810    2.5940    0.0000 C   0  0
    1.4940    3.4150    0.0000 C   0  0
    2.1620    3.9000    0.0000 O   0  0
    2.9160    3.5640    0.0000 C   0  0
    3.5830    4.0490    0.0000 C   0  0
    4.3680    3.7940    0.0000 O   0  0
    4.8520    4.4620    0.0000 C   0  0
    4.3680    5.1290    0.0000 C   0  0
    3.5830    4.8740    0.0000 C   0  0
    5.6770    4.4620    0.0000 C   0  0
    6.0900    5.1760    0.0000 O   0  0
    6.0900    3.7470    0.0000 O   0  0
    0.7410    3.7500    0.0000 C   0  0
    0.6540    4.5710    0.0000 Cl  0  0
    0.0730    3.2650    0.0000 C   0  0
   -0.6800    3.6010    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 44  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 42  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 38  2  0
 35 36  1  0
 36 37  2  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02581

> <Synonyms>
5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid

> <Canonical_Smiles>
CC(C)CC(NC(=N)N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(=O)O)c(Cl)c3Cl

> <MMDid>
37001

> <Molecular_Formula>
C30H37Cl2N7O6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.21823842

$$$$

  SciTegic01210910592D

 24 23  0  0  1  0            999 V2000
   -2.1150   -1.3340    0.0000 C   0  0
   -2.8110   -0.8900    0.0000 C   0  0
   -3.5430   -1.2710    0.0000 C   0  0
   -2.7740   -0.0660    0.0000 C   0  0
   -2.0420    0.3140    0.0000 N   0  0
   -1.3470   -0.1290    0.0000 C   0  0
   -1.3830   -0.9540    0.0000 O   0  0
   -0.6150    0.2510    0.0000 C   0  0
   -0.5780    1.0750    0.0000 C   0  0
   -1.2740    1.5190    0.0000 S   0  0
    0.0810   -0.1930    0.0000 N   0  0
    0.8130    0.1880    0.0000 C   0  0
    0.8500    1.0120    0.0000 O   0  0
    1.5080   -0.2560    0.0000 C   0  0
    2.2400    0.1240    0.0000 C   0  0
    2.9360   -0.3200    0.0000 C   0  0
    3.6680    0.0610    0.0000 C   0  0
    3.7050    0.8850    0.0000 N   0  0
    4.3630   -0.3830    0.0000 C   0  0
    4.3270   -1.2070    0.0000 O   0  0
    5.0960   -0.0030    0.0000 O   0  0
   -3.4700    0.3780    0.0000 C   0  0
   -3.4330    1.2020    0.0000 O   0  0
   -4.2020   -0.0030    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 22  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02582

> <Synonyms>
D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline

> <Origin>
Drug

> <PreferredName>
D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline

> <Canonical_Smiles>
CC(=C)C(NC(=O)C(CS)NC(=O)CCCC(N)C(=O)O)C(=O)O

> <MMDid>
37002

> <Molecular_Formula>
C14H23N3O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.130758

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    2.6290   -3.3990    0.0000 C   0  0
    1.9150   -2.9860    0.0000 O   0  0
    1.9150   -2.1620    0.0000 C   0  0
    2.6290   -1.7490    0.0000 C   0  0
    2.6290   -0.9240    0.0000 C   0  0
    1.9150   -0.5110    0.0000 C   0  0
    1.9150    0.3140    0.0000 O   0  0
    2.6290    0.7260    0.0000 C   0  0
    1.2000   -0.9240    0.0000 C   0  0
    0.4860   -0.5110    0.0000 C   0  0
    0.4860    0.3140    0.0000 N   0  0
    1.2000    0.7260    0.0000 C   0  0
   -0.2290    0.7260    0.0000 C   0  0
   -0.2290    1.5510    0.0000 C   0  0
   -0.9430    1.9640    0.0000 N   0  0
   -1.6580    1.5510    0.0000 C   0  0
   -2.3720    1.9640    0.0000 N   0  0
   -3.0860    1.5510    0.0000 C   0  0
   -3.8010    1.9640    0.0000 N   0  0
   -3.0860    0.7260    0.0000 N   0  0
   -2.3720    0.3140    0.0000 C   0  0
   -2.3720   -0.5110    0.0000 N   0  0
   -1.6580    0.7260    0.0000 C   0  0
   -0.9430    0.3140    0.0000 C   0  0
    1.2000   -1.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  7  8  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 24  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 23  2  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02583

> <Synonyms>
N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine

> <Origin>
Drug

> <PreferredName>
N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine

> <Canonical_Smiles>
COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1

> <MMDid>
37003

> <Molecular_Formula>
C17H20N6O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.164774

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
   -0.7790   -1.8750    0.0000 N   0  0
   -0.0650   -1.4620    0.0000 C   0  0
    0.6500   -1.8750    0.0000 N   0  0
   -0.0650   -0.6380    0.0000 C   0  0
    0.6500   -0.2250    0.0000 C   0  0
    0.6500    0.6000    0.0000 C   0  0
   -0.0650    1.0120    0.0000 C   0  0
   -0.0650    1.8380    0.0000 C   0  0
    0.6500    2.2500    0.0000 O   0  0
   -0.7790    0.6000    0.0000 C   0  0
   -0.7790   -0.2250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 10  2  0
  8  9  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02585

> <Synonyms>
4-(Hydroxymethyl)Benzamidine

> <Origin>
Drug

> <PreferredName>
4-(Hydroxymethyl)Benzamidine

> <Canonical_Smiles>
NC(=N)c1ccc(CO)cc1

> <MMDid>
37004

> <Molecular_Formula>
C8H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.079313

$$$$

  SciTegic01210910592D

 16 18  0  0  0  0            999 V2000
    1.2500   -1.9590    0.0000 C   0  0
    1.2500   -1.1340    0.0000 C   0  0
    1.9650   -0.7220    0.0000 C   0  0
    1.9650    0.1030    0.0000 C   0  0
    1.2500    0.5160    0.0000 N   0  0
    0.5360    0.1030    0.0000 C   0  0
    0.5360   -0.7220    0.0000 C   0  0
   -0.1790   -1.1340    0.0000 C   0  0
   -0.8930   -0.7220    0.0000 C   0  0
   -0.8930    0.1030    0.0000 C   0  0
   -1.6080    0.5160    0.0000 C   0  0
   -2.3220    0.1030    0.0000 C   0  0
   -1.6080    1.3410    0.0000 C   0  0
   -0.8930    1.7530    0.0000 C   0  0
   -0.1790    1.3410    0.0000 N   0  0
   -0.1790    0.5160    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 16  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02586

> <Synonyms>
4,7-Dimethyl-[1,10]Phenanthroline

> <Origin>
Drug

> <PreferredName>
4,7-Dimethyl-[1,10]Phenanthroline

> <Canonical_Smiles>
Cc1ccnc2c1ccc3c(C)ccnc23

> <MMDid>
37005

> <Molecular_Formula>
C14H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.100048

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    2.3730    0.4160    0.0000 C   0  0
    1.9400    1.1520    0.0000 C   0  0
    2.6500    1.5950    0.0000 O   0  0
    1.1070    1.3820    0.0000 O   0  0
    0.4280    0.8610    0.0000 C   0  0
   -0.3050    1.2460    0.0000 C   0  0
   -0.1080    2.0610    0.0000 O   0  0
   -1.0120    0.8270    0.0000 C   0  0
   -1.7670    1.2800    0.0000 C   0  0
   -2.4320    1.8340    0.0000 C   0  0
   -1.3830    2.0340    0.0000 C   0  0
   -2.4670    0.8490    0.0000 C   0  0
   -2.4900    0.0490    0.0000 C   0  0
   -1.7820   -0.3630    0.0000 C   0  0
   -2.0890   -1.1500    0.0000 O   0  0
   -1.0120    0.0350    0.0000 C   0  0
   -1.1710   -0.7330    0.0000 C   0  0
   -0.1770   -0.4360    0.0000 C   0  0
   -0.6930   -1.1610    0.0000 O   0  0
   -0.0420   -1.3290    0.0000 C   0  0
   -0.2580   -2.1810    0.0000 O   0  0
    0.7080   -1.6320    0.0000 C   0  0
    1.3670   -1.1690    0.0000 C   0  0
    2.1510   -0.8380    0.0000 C   0  0
    1.2640   -0.3780    0.0000 O   0  0
    0.4640    0.0070    0.0000 C   0  0
    1.1960    0.3340    0.0000 C   0  0
    1.8730   -1.8850    0.0000 C   0  0
    1.6660   -2.7060    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 26  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 28  1  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02587

> <Synonyms>
Forskolin

> <Origin>
Drug

> <PreferredName>
Forskolin

> <Canonical_Smiles>
CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C3(O)C(=O)CC(C)(OC13C)C=C

> <MMDid>
37006

> <Molecular_Formula>
C22H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.230455

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   -0.2390    0.6900    0.0000 C   0  0
    0.2010   -0.0090    0.0000 O   0  0
   -0.1840   -0.7380    0.0000 C   0  0
    0.5460   -0.3530    0.0000 N   0  0
    0.5770    0.4710    0.0000 C   0  0
   -0.1210    0.9100    0.0000 O   0  0
    1.3070    0.8560    0.0000 C   0  0
    2.0050    0.4160    0.0000 C   0  0
    1.9730   -0.4080    0.0000 O   0  0
    2.7350    0.8010    0.0000 O   0  0
    1.3380    1.6800    0.0000 C   0  0
    2.0680    2.0650    0.0000 C   0  0
    2.1000    2.8900    0.0000 C   0  0
    1.4010    3.3290    0.0000 C   0  0
    1.4330    4.1540    0.0000 O   0  0
    0.6720    2.9440    0.0000 C   0  0
    0.6400    2.1200    0.0000 C   0  0
   -1.0090   -0.7380    0.0000 C   0  0
   -1.7240   -0.3260    0.0000 O   0  0
   -2.4380   -0.7380    0.0000 C   0  0
   -2.4380   -1.5630    0.0000 C   0  0
   -1.7240   -1.9760    0.0000 C   0  0
   -1.0090   -1.5630    0.0000 N   0  0
   -0.1840   -1.5630    0.0000 C   0  0
    0.3990   -2.1470    0.0000 O   0  0
   -1.7240   -2.8010    0.0000 C   0  0
   -1.0090   -3.2130    0.0000 O   0  0
   -2.4380   -3.2130    0.0000 O   0  0
   -3.1530   -1.9760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 18  1  0
  3 24  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02588

> <Synonyms>
Moxalactam Derivative

> <Origin>
Drug

> <PreferredName>
Moxalactam Derivative

> <Canonical_Smiles>
COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C3OCC(=C(N3C1=O)C(=O)O)C

> <MMDid>
37007

> <Molecular_Formula>
C18H18N2O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.101233

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 C   0  0
    0.1190    0.3440    0.0000 Se  0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 N   0  0
   -1.3100    0.3440    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02589

> <Synonyms>
Se-Ethyl-Isoselenourea

> <Origin>
Drug

> <PreferredName>
Se-Ethyl-Isoselenourea

> <Canonical_Smiles>
CC[Se]C(=N)N

> <MMDid>
37008

> <Molecular_Formula>
C3H8N2Se

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.9912246

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 O   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 O   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02590
DB04028

> <Synonyms>
Abequose
Tyvelose

> <Origin>
Drug
Drug

> <PreferredName>
Abequose

> <Canonical_Smiles>
CC1OC(O)C(O)CC1O

> <MMDid>
37009

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    0.1140   -2.1650    0.0000 O   0  0
    0.1140   -1.3400    0.0000 C   0  0
    0.8280   -0.9280    0.0000 C   0  0
    0.8280   -0.1030    0.0000 C   0  0
    1.3890    0.5020    0.0000 O   0  0
    0.1140    0.3100    0.0000 C   0  0
   -0.6000   -0.1030    0.0000 C   0  0
   -1.3150    0.3100    0.0000 C   0  0
   -1.3150    1.1350    0.0000 P   0  0
   -2.1400    1.1350    0.0000 O   0  0
   -0.4900    1.1350    0.0000 O   0  0
   -1.3150    1.9600    0.0000 O   0  0
   -0.6000   -0.9280    0.0000 C   0  0
   -1.3150   -1.3400    0.0000 O   0  0
    1.6330    0.0800    0.0000 C   0  0
    1.8770    0.8680    0.0000 O   0  0
    2.1940   -0.5250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4 15  1  0
  6  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02592

> <Synonyms>
Carbaphosphonate

> <Origin>
Drug

> <PreferredName>
Carbaphosphonate

> <Canonical_Smiles>
OC1CC(O)(CC(CP(=O)(O)O)C1O)C(=O)O

> <MMDid>
37010

> <Molecular_Formula>
C8H15O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.050457

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    2.2990   -1.6140    0.0000 C   0  0
    1.5840   -1.2020    0.0000 O   0  0
    1.5840   -0.3770    0.0000 C   0  0
    2.2990    0.0360    0.0000 O   0  0
    2.2990    0.8610    0.0000 C   0  0
    3.0130    1.2730    0.0000 C   0  0
    1.5840    1.2730    0.0000 C   0  0
    0.8700    0.8610    0.0000 C   0  0
    0.8700    0.0360    0.0000 C   0  0
    0.1550   -0.3770    0.0000 C   0  0
    0.1550   -1.2020    0.0000 O   0  0
   -0.5590    0.0360    0.0000 C   0  0
   -0.5590    0.8610    0.0000 C   0  0
    0.1550    1.2730    0.0000 O   0  0
   -1.2740    1.2730    0.0000 C   0  0
   -1.9880    0.8610    0.0000 C   0  0
   -2.7030    1.2730    0.0000 O   0  0
   -1.9880    0.0360    0.0000 C   0  0
   -2.7030   -0.3770    0.0000 O   0  0
   -1.2740   -0.3770    0.0000 C   0  0
   -1.2740   -1.2020    0.0000 C   0  0
   -0.5590   -1.6140    0.0000 O   0  0
   -1.9880   -1.6140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 20  2  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02593

> <Synonyms>
7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid

> <Canonical_Smiles>
COC1OC(C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(=O)O

> <MMDid>
37011

> <Molecular_Formula>
C15H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.06887

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   -2.2420   -0.2180    0.0000 C   0  0
   -2.4970   -1.0020    0.0000 C   0  0
   -3.3040   -1.1740    0.0000 O   0  0
   -1.9450   -1.6150    0.0000 N   0  0
   -1.1380   -1.4440    0.0000 C   0  0
   -0.5860   -2.0570    0.0000 C   0  0
   -0.8410   -2.8420    0.0000 O   0  0
    0.2210   -1.8850    0.0000 C   0  0
    0.7730   -2.4980    0.0000 O   0  0
    0.5180   -3.2830    0.0000 S   0  0
    1.3030   -3.5380    0.0000 O   0  0
   -0.2660   -3.0280    0.0000 O   0  0
    0.2630   -4.0680    0.0000 O   0  0
    0.4760   -1.1010    0.0000 C   0  0
    1.2830   -0.9290    0.0000 C   0  0
    1.8350   -1.5420    0.0000 O   0  0
   -0.0760   -0.4880    0.0000 O   0  0
   -0.8830   -0.6590    0.0000 C   0  0
   -1.4350   -0.0460    0.0000 O   0  0
   -1.1800    0.7390    0.0000 C   0  0
   -0.3950    0.9940    0.0000 C   0  0
   -0.3950    1.8180    0.0000 C   0  0
   -1.1800    2.0740    0.0000 N   0  3
   -1.6650    1.4060    0.0000 C   0  0
   -2.4900    1.4060    0.0000 C   0  0
   -2.9020    2.1200    0.0000 O   0  0
    0.2720    2.3040    0.0000 C   0  0
    0.1860    3.1240    0.0000 O   0  0
    1.0260    1.9680    0.0000 N   0  0
    1.6930    2.4530    0.0000 C   0  0
    2.4470    2.1170    0.0000 C   0  0
    3.1140    2.6020    0.0000 S   0  0
    2.6290    3.2700    0.0000 O   0  0
    3.5990    1.9350    0.0000 O   0  0
    3.7820    3.0870    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  CHG  1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02595

> <Synonyms>
Bulgecin A

> <Origin>
Drug

> <PreferredName>
Bulgecin A

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OS(=O)(=O)O)C(CO)OC1OC2CC([NH2+]C2CO)C(=O)NCCS(=O)(=O)O

> <MMDid>
37012

> <Molecular_Formula>
C16H30N3O14S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
552.117473

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 O   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 C   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 O   0  0
    2.4080    2.4280    0.0000 P   0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 O   0  0
    2.9600    1.8140    0.0000 O   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02596

> <Synonyms>
Alpha,Beta-Methyleneadenosine-5'-Triphosphate

> <Origin>
Drug

> <PreferredName>
Alpha,Beta-Methyleneadenosine-5'-Triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
37013

> <Molecular_Formula>
C11H18N5O12P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.016486

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   -2.5830   -4.9180    0.0000 C   0  0
   -1.8690   -4.5060    0.0000 C   0  0
   -1.8690   -3.6810    0.0000 C   0  0
   -1.1540   -3.2680    0.0000 C   0  0
   -1.1540   -2.4430    0.0000 C   0  0
   -0.4400   -2.0310    0.0000 C   0  0
    0.2750   -2.4430    0.0000 S   0  0
   -0.4400   -1.2060    0.0000 C   0  0
   -1.1540   -0.7930    0.0000 O   0  0
    0.2750   -0.7930    0.0000 N   0  0
    0.2750    0.0320    0.0000 C   0  0
   -0.4400    0.4440    0.0000 C   0  0
   -0.4400    1.2690    0.0000 C   0  0
    0.2750    1.6820    0.0000 C   0  0
    0.2750    2.5070    0.0000 C   0  0
   -0.4400    2.9190    0.0000 C   0  0
   -1.1540    2.5070    0.0000 C   0  0
   -1.1540    1.6820    0.0000 C   0  0
    0.9890    0.4440    0.0000 C   0  0
    1.7040    0.0320    0.0000 O   0  0
    0.9890    1.2690    0.0000 N   0  0
    1.7040    1.6820    0.0000 C   0  0
    2.4180    1.2690    0.0000 C   0  0
    1.7040    2.5070    0.0000 C   0  0
    0.9890    2.9190    0.0000 O   0  0
    2.4180    2.9190    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02597

> <Synonyms>
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

> <Origin>
Drug

> <PreferredName>
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

> <Canonical_Smiles>
CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O

> <MMDid>
37014

> <Molecular_Formula>
C19H28N2O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.176979

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
    0.2230    1.3010    0.0000 C   0  0
    0.6360    0.5860    0.0000 C   0  0
    1.3500    0.9990    0.0000 O   0  0
    0.6360   -0.2390    0.0000 N   0  0
   -0.0790   -0.6510    0.0000 C   0  0
   -0.7930   -0.2390    0.0000 C   0  0
   -0.7930    0.5860    0.0000 C   0  0
   -0.0790    0.9990    0.0000 C   0  0
   -0.0790    1.8240    0.0000 C   0  0
    0.6360    2.2360    0.0000 I   0  0
   -0.7930    2.2360    0.0000 C   0  0
   -0.7930    3.0610    0.0000 O   0  0
   -1.5080    1.8240    0.0000 C   0  0
   -2.2220    2.2360    0.0000 I   0  0
   -1.5080    0.9990    0.0000 C   0  0
   -0.0790   -1.4760    0.0000 C   0  0
   -0.7930   -1.8890    0.0000 O   0  0
    0.6360   -1.8890    0.0000 N   0  0
    0.6360   -2.7140    0.0000 C   0  0
    1.3500   -3.1260    0.0000 C   0  0
    2.0650   -2.7140    0.0000 O   0  0
    1.3500   -3.9510    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02598

> <Synonyms>
N-Alpha-Acetyl-3,5-Diiodotyrosylglycine

> <Origin>
Drug

> <PreferredName>
N-Alpha-Acetyl-3,5-Diiodotyrosylglycine

> <Canonical_Smiles>
CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)O

> <MMDid>
37015

> <Molecular_Formula>
C13H14I2N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.899209

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    1.7460   -3.4380    0.0000 C   0  0
    1.7460   -2.6120    0.0000 C   0  0
    1.0320   -2.2000    0.0000 C   0  0
    1.0320   -1.3750    0.0000 S   0  0
    0.3180   -0.9620    0.0000 C   0  0
    0.3180   -0.1380    0.0000 C   0  0
    1.0320    0.2750    0.0000 C   0  0
    1.0320    1.1000    0.0000 C   0  0
    1.7460    1.5120    0.0000 N   0  0
    0.3180    1.5120    0.0000 C   0  0
   -0.3970    1.1000    0.0000 C   0  0
   -1.1110    1.5120    0.0000 C   0  0
   -1.1110    2.3380    0.0000 O   0  0
   -1.8260    1.1000    0.0000 N   0  0
   -1.8260    0.2750    0.0000 C   0  0
   -1.1110   -0.1380    0.0000 N   0  0
   -0.3970    0.2750    0.0000 C   0  0
   -2.5400   -0.1380    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 17  2  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 17  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02599

> <Synonyms>
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

> <Origin>
Drug

> <PreferredName>
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

> <Canonical_Smiles>
CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N

> <MMDid>
37016

> <Molecular_Formula>
C12H16N4OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.104482

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
    2.0720   -1.4850    0.0000 C   0  0
    1.3580   -1.0720    0.0000 C   0  0
    0.6430   -1.4850    0.0000 C   0  0
    0.6430   -2.3100    0.0000 C   0  0
    1.3580   -2.7220    0.0000 C   0  0
   -0.0710   -1.0720    0.0000 O   0  0
   -0.0710   -0.2480    0.0000 C   0  0
    0.6430    0.1650    0.0000 C   0  0
    0.6430    0.9900    0.0000 C   0  0
   -0.0710    1.4020    0.0000 C   0  0
   -0.7860    0.9900    0.0000 C   0  0
   -1.5000    1.4020    0.0000 N   0  0
   -0.7860    0.1650    0.0000 C   0  0
   -1.5000   -0.2480    0.0000 N   0  0
   -2.2150    0.1650    0.0000 C   0  0
   -2.2150    0.9900    0.0000 C   0  0
   -2.9290   -0.2480    0.0000 O   0  0
    1.3580    1.4020    0.0000 C   0  0
    1.3580    2.2280    0.0000 O   0  0
    2.0720    0.9900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02600

> <Synonyms>
5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid

> <Canonical_Smiles>
CCC(CC)OC1C=C(CC(N)C1NC(=O)C)C(=O)O

> <MMDid>
37017

> <Molecular_Formula>
C14H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.173608

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    2.8220   -2.5680    0.0000 C   0  0
    2.1080   -2.1550    0.0000 O   0  0
    2.1080   -1.3300    0.0000 C   0  0
    2.8220   -0.9180    0.0000 C   0  0
    2.8220   -0.0930    0.0000 C   0  0
    2.1080    0.3200    0.0000 C   0  0
    1.3930   -0.0930    0.0000 C   0  0
    1.3930   -0.9180    0.0000 C   0  0
    0.6790    0.3200    0.0000 N   0  0
    0.6790    1.1450    0.0000 C   0  0
   -0.0360    1.5570    0.0000 C   0  0
   -0.7500    1.1450    0.0000 C   0  0
   -1.5350    1.4000    0.0000 C   0  0
   -2.0200    0.7320    0.0000 C   0  0
   -1.5350    0.0650    0.0000 S   0  0
   -0.7500    0.3200    0.0000 C   0  0
   -0.0360   -0.0930    0.0000 S   0  0
    0.2080   -0.8810    0.0000 O   0  0
   -0.2790   -0.8810    0.0000 O   0  0
   -2.8450    0.7320    0.0000 S   0  0
   -2.8450   -0.0930    0.0000 N   0  0
   -2.8450    1.5570    0.0000 O   0  0
   -3.6700    0.7320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  2  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02602

> <Synonyms>
AL7182

> <Origin>
Drug

> <PreferredName>
AL7182

> <Canonical_Smiles>
COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N

> <MMDid>
37018

> <Molecular_Formula>
C13H14N2O5S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.006486

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    1.9040    2.2230    0.0000 N   0  0
    1.1900    1.8100    0.0000 C   0  0
    0.4750    2.2230    0.0000 C   0  0
   -0.2390    1.8100    0.0000 C   0  0
   -1.0240    2.0650    0.0000 N   0  0
   -1.5090    1.3980    0.0000 C   0  0
   -1.0240    0.7300    0.0000 N   0  0
   -0.2390    0.9850    0.0000 C   0  0
    0.4750    0.5730    0.0000 C   0  0
    0.4750   -0.2520    0.0000 O   0  0
   -0.2390   -0.6650    0.0000 C   0  0
   -0.2390   -1.4900    0.0000 C   0  0
   -0.9540   -1.9020    0.0000 C   0  0
   -0.9540   -2.7270    0.0000 C   0  0
   -0.2390   -3.1400    0.0000 C   0  0
    0.4750   -2.7270    0.0000 C   0  0
    0.4750   -1.9020    0.0000 C   0  0
    1.1900    0.9850    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02603

> <Synonyms>
1-Amino-6-Cyclohex-3-Enylmethyloxypurine

> <Origin>
Drug

> <PreferredName>
1-Amino-6-Cyclohex-3-Enylmethyloxypurine

> <Canonical_Smiles>
Nc1cc2nc[nH]c2c(OCC3CCCCC3)n1

> <MMDid>
37019

> <Molecular_Formula>
C13H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.148061

$$$$

  SciTegic01210910592D

 26 25  0  0  0  0            999 V2000
   -8.9310   -0.2060    0.0000 C   0  0
   -8.2160    0.2060    0.0000 C   0  0
   -7.5020   -0.2060    0.0000 C   0  0
   -6.7880    0.2060    0.0000 C   0  0
   -6.0730   -0.2060    0.0000 C   0  0
   -5.3580    0.2060    0.0000 C   0  0
   -4.6440   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 O   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 O   0  0
    3.2150    0.2060    0.0000 C   0  0
    3.9300   -0.2060    0.0000 C   0  0
    4.6440    0.2060    0.0000 O   0  0
    5.3580   -0.2060    0.0000 C   0  0
    6.0730    0.2060    0.0000 C   0  0
    6.7880   -0.2060    0.0000 O   0  0
    7.5020    0.2060    0.0000 C   0  0
    8.2160   -0.2060    0.0000 C   0  0
    8.9310    0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02605

> <Synonyms>
Pentaethylene Glycol Monodecyl Ether

> <Origin>
Drug

> <PreferredName>
Pentaethylene Glycol Monodecyl Ether

> <Canonical_Smiles>
CCCCCCCCCCOCCOCCOCCOCCOCCO

> <MMDid>
37020

> <Molecular_Formula>
C20H42O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.29814

$$$$

  SciTegic01210910592D

  5  4  0  0  1  0            999 V2000
    1.1230   -0.2160    0.0000 C   0  0
    0.3430   -0.4860    0.0000 C   0  0
   -0.2810    0.0540    0.0000 C   0  0
   -0.1250    0.8640    0.0000 C   0  0
   -1.0600   -0.2160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02606

> <Synonyms>
2-Butanol

> <Origin>
Drug

> <PreferredName>
2-Butanol

> <Canonical_Smiles>
CCC(C)O

> <MMDid>
37021

> <Molecular_Formula>
C4H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.073165

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    0.8360   -3.8650    0.0000 N   0  0
    0.8360   -3.0400    0.0000 C   0  0
    1.5510   -2.6280    0.0000 N   0  0
    1.5510   -1.8020    0.0000 C   0  0
    0.8360   -1.3900    0.0000 N   0  0
    0.1220   -1.8020    0.0000 C   0  0
   -0.6630   -1.5480    0.0000 N   0  0
   -1.1480   -2.2150    0.0000 C   0  0
   -0.6630   -2.8820    0.0000 N   0  0
    0.1220   -2.6280    0.0000 C   0  0
   -0.9180   -0.7630    0.0000 C   0  0
   -0.4330   -0.0960    0.0000 O   0  0
   -0.9180    0.5720    0.0000 C   0  0
   -0.6630    1.3570    0.0000 C   0  0
    0.1440    1.5280    0.0000 O   0  0
    0.3990    2.3130    0.0000 C   0  0
   -0.1530    2.9260    0.0000 O   0  0
    1.2060    2.4840    0.0000 C   0  0
    1.4610    3.2690    0.0000 P   0  0
    0.6760    3.5240    0.0000 O   0  0
    2.2460    3.0140    0.0000 O   0  0
    1.7160    4.0530    0.0000 O   0  0
   -1.7020    0.3170    0.0000 C   0  0
   -2.3700    0.8020    0.0000 O   0  0
   -1.7020   -0.5080    0.0000 C   0  0
   -2.3700   -0.9930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 25  1  0
 12 13  1  0
 13 14  1  0
 13 23  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02607

> <Synonyms>
Adenosine Phosphonoacetic Acid

> <Origin>
Drug

> <PreferredName>
Adenosine Phosphonoacetic Acid

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COC(=O)CP(=O)(O)O)C(O)C3O

> <MMDid>
37022

> <Molecular_Formula>
C12H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.073652

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    1.6270   -1.9480    0.0000 C   0  0
    0.9130   -2.3600    0.0000 C   0  0
    0.9130   -3.1850    0.0000 O   0  0
    0.1980   -1.9480    0.0000 N   0  0
    0.1980   -1.1230    0.0000 C   0  0
    0.9130   -0.7100    0.0000 C   0  0
    1.6270   -1.1230    0.0000 O   0  0
   -0.5160   -0.7100    0.0000 C   0  0
   -1.2300   -1.1230    0.0000 O   0  0
   -0.5160    0.1150    0.0000 C   0  0
    0.1980    0.5270    0.0000 C   0  0
    0.1980    1.3520    0.0000 C   0  0
   -0.5160    1.7650    0.0000 C   0  0
   -1.2300    1.3520    0.0000 C   0  0
   -1.2300    0.5270    0.0000 C   0  0
   -0.5160    2.5900    0.0000 N   0  3
   -1.2300    3.0020    0.0000 O   0  5
    0.1980    3.0020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
M  CHG  2  16   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02608

> <Synonyms>
N-Acetyl-P-Nitrophenylserinol

> <Origin>
Drug

> <PreferredName>
N-Acetyl-P-Nitrophenylserinol

> <Canonical_Smiles>
CC(=O)NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
37023

> <Molecular_Formula>
C11H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.090273

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -1.0120   -1.1020    0.0000 N   0  0
   -1.0800   -0.2800    0.0000 C   0  0
   -0.4020    0.1900    0.0000 C   0  0
   -0.4700    1.0120    0.0000 O   0  0
    0.3440   -0.1630    0.0000 C   0  0
    1.0220    0.3070    0.0000 O   0  0
    1.7680   -0.0450    0.0000 P   0  0
    2.1210    0.7010    0.0000 O   0  0
    1.4160   -0.7910    0.0000 O   0  0
    2.5140   -0.3980    0.0000 O   0  0
   -1.8260    0.0720    0.0000 C   0  0
   -1.8940    0.8940    0.0000 O   0  0
   -2.5040   -0.3980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02609

> <Synonyms>
4-Hydroxy-L-Threonine-5-Monophosphate

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-L-Threonine-5-Monophosphate

> <Canonical_Smiles>
NC(C(O)COP(=O)(O)O)C(=O)O

> <MMDid>
37024

> <Molecular_Formula>
C4H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.019491

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
   -0.2040   -3.3660    0.0000 N   0  0
   -1.0290   -3.3660    0.0000 S   0  0
   -1.8540   -3.3660    0.0000 O   0  0
   -1.0290   -4.1910    0.0000 O   0  0
   -1.0290   -2.5410    0.0000 C   0  0
   -0.3140   -2.1280    0.0000 C   0  0
   -0.3140   -1.3040    0.0000 C   0  0
   -1.0290   -0.8910    0.0000 C   0  0
   -1.7430   -1.3040    0.0000 C   0  0
   -1.7430   -2.1280    0.0000 C   0  0
   -1.0290   -0.0660    0.0000 C   0  0
   -1.7430    0.3460    0.0000 O   0  0
   -0.3140    0.3460    0.0000 N   0  0
   -0.3140    1.1720    0.0000 C   0  0
    0.4000    1.5840    0.0000 C   0  0
    1.1150    1.1720    0.0000 C   0  0
    1.1150    0.3460    0.0000 F   0  0
    1.8290    1.5840    0.0000 C   0  0
    2.5440    1.1720    0.0000 F   0  0
    1.8290    2.4090    0.0000 C   0  0
    2.5440    2.8220    0.0000 F   0  0
    1.1150    2.8220    0.0000 C   0  0
    1.1150    3.6460    0.0000 F   0  0
    0.4000    2.4090    0.0000 C   0  0
   -0.3140    2.8220    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02610

> <Synonyms>
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide

> <Origin>
Drug

> <PreferredName>
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(F)c(F)c2F

> <MMDid>
37025

> <Molecular_Formula>
C14H9F5N2O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.025405

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    0.7070   -3.6350    0.0000 O   0  0
    0.7070   -2.8100    0.0000 C   0  0
    1.4220   -2.3980    0.0000 C   0  0
    1.4220   -1.5730    0.0000 C   0  0
    0.7070   -1.1600    0.0000 C   0  0
   -0.0070   -1.5730    0.0000 C   0  0
   -0.0070   -2.3980    0.0000 C   0  0
    0.7070   -0.3350    0.0000 C   0  0
   -0.0070    0.0770    0.0000 O   0  0
    1.4220    0.0770    0.0000 N   0  0
    1.4220    0.9020    0.0000 C   0  0
    2.1650    1.2600    0.0000 C   0  0
    2.3480    2.0640    0.0000 N   0  0
    1.8340    2.7100    0.0000 C   0  0
    1.0090    2.7100    0.0000 C   0  0
    0.4950    2.0640    0.0000 C   0  0
    0.6780    1.2600    0.0000 C   0  0
    0.0330    0.7460    0.0000 O   0  0
   -0.7350    1.0470    0.0000 C   0  0
   -0.8580    1.8630    0.0000 O   0  0
   -1.3800    0.5330    0.0000 C   0  0
   -2.1480    0.8340    0.0000 C   0  0
   -2.7930    0.3200    0.0000 C   0  0
   -2.6700   -0.4960    0.0000 C   0  0
   -3.3150   -1.0100    0.0000 O   0  0
   -1.9020   -0.7970    0.0000 C   0  0
   -1.2570   -0.2830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02611

> <Synonyms>
Balanol Analog 1

> <Origin>
Drug

> <PreferredName>
Balanol Analog 1

> <Canonical_Smiles>
Oc1ccc(cc1)C(=O)NC2CNCCCC2OC(=O)c3ccc(O)cc3

> <MMDid>
37026

> <Molecular_Formula>
C20H22N2O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.152873

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.0720   -1.9590    0.0000 C   0  0
    0.3570   -1.5470    0.0000 O   0  0
    0.3570   -0.7220    0.0000 C   0  0
    1.0720   -0.3090    0.0000 O   0  0
    1.0720    0.5160    0.0000 C   0  0
    1.7860    0.9280    0.0000 C   0  0
    2.5010    0.5160    0.0000 O   0  0
    0.3570    0.9280    0.0000 C   0  0
    0.3570    1.7530    0.0000 O   0  0
   -0.3570    0.5160    0.0000 C   0  0
   -1.0720    0.9280    0.0000 O   0  0
   -0.3570   -0.3090    0.0000 C   0  0
   -1.0720   -0.7220    0.0000 N   0  0
   -1.7860   -0.3090    0.0000 C   0  0
   -1.7860    0.5160    0.0000 C   0  0
   -2.5010   -0.7220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02612
DB04426

> <Synonyms>
1na
Alpha-Methyl-N-Acetyl-D-Glucosamine

> <Origin>
Drug
Drug

> <PreferredName>
1na

> <Canonical_Smiles>
COC1OC(CO)C(O)C(O)C1NC(=O)C

> <MMDid>
37027

> <Molecular_Formula>
C9H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.105589

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    4.3770    0.3480    0.0000 C   0  0
    3.6850   -0.1020    0.0000 C   0  0
    2.9500    0.2730    0.0000 C   0  0
    2.2580   -0.1760    0.0000 C   0  0
    1.5230    0.1980    0.0000 C   0  0
    0.8310   -0.2510    0.0000 C   0  0
    0.0960    0.1230    0.0000 C   0  0
   -0.5960   -0.3260    0.0000 C   0  0
   -1.3310    0.0480    0.0000 C   0  0
   -2.0230   -0.4010    0.0000 C   0  0
   -2.7580   -0.0270    0.0000 N   0  3
   -3.1330   -0.7620    0.0000 C   0  0
   -2.3840    0.7080    0.0000 C   0  0
   -3.4930    0.3480    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  CHG  2  11   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02613

> <Synonyms>
Decylamine-N,N-Dimethyl-N-Oxide

> <Origin>
Drug

> <PreferredName>
Decylamine-N,N-Dimethyl-N-Oxide

> <Canonical_Smiles>
CCCCCCCCCC[N+](C)(C)[O-]

> <MMDid>
37028

> <Molecular_Formula>
C12H27NO

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.209264

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    1.7860   -1.8560    0.0000 C   0  0
    1.0720   -2.2690    0.0000 C   0  0
    1.0720   -3.0940    0.0000 O   0  0
    0.3570   -1.8560    0.0000 N   0  0
    0.3570   -1.0310    0.0000 C   0  0
   -0.3570   -0.6190    0.0000 C   0  0
   -0.3570    0.2060    0.0000 C   0  0
    0.3570    0.6190    0.0000 C   0  0
    0.3570    1.4440    0.0000 C   0  0
   -0.3570    1.8560    0.0000 C   0  0
   -1.0720    1.4440    0.0000 C   0  0
   -1.0720    0.6190    0.0000 C   0  0
   -1.7860    1.8560    0.0000 C   0  0
   -2.5010    1.4440    0.0000 O   0  0
   -1.7860    2.6810    0.0000 O   0  0
    1.0720   -0.6190    0.0000 B   0  0
    1.0720    0.2060    0.0000 O   0  0
    1.7860   -1.0310    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02614

> <Synonyms>
1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid

> <Origin>
Drug

> <PreferredName>
1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid

> <Canonical_Smiles>
CC(=O)NC(Cc1cccc(c1)C(=O)O)B(O)O

> <MMDid>
37029

> <Molecular_Formula>
C11H14BNO5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
11

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.100136

$$$$

  SciTegic01210910592D

 33 37  0  0  1  0            999 V2000
    2.9170    2.5160    0.0000 C   0  0
    2.9170    1.6910    0.0000 C   0  0
    2.2030    1.2780    0.0000 C   0  0
    1.4880    1.6910    0.0000 O   0  0
    0.7740    1.2780    0.0000 C   0  0
    0.0600    1.6910    0.0000 C   0  0
   -0.6550    1.2780    0.0000 C   0  0
   -0.6550    0.4530    0.0000 C   0  0
    0.0600    0.0410    0.0000 C   0  0
    0.7740    0.4530    0.0000 C   0  0
   -1.3700    0.0410    0.0000 C   0  0
   -2.0840    0.4530    0.0000 O   0  0
   -2.7980    0.0410    0.0000 C   0  0
   -3.5130    0.4530    0.0000 C   0  0
   -4.2270    0.0410    0.0000 C   0  0
   -4.2270   -0.7840    0.0000 C   0  0
   -4.9420   -1.1970    0.0000 O   0  0
   -3.5130   -1.1970    0.0000 C   0  0
   -2.7980   -0.7840    0.0000 C   0  0
   -2.0840   -1.1970    0.0000 S   0  0
   -1.3700   -0.7840    0.0000 C   0  0
   -0.6550   -1.1970    0.0000 C   0  0
   -0.6550   -2.0220    0.0000 C   0  0
    0.0600   -2.4340    0.0000 C   0  0
    0.7740   -2.0220    0.0000 C   0  0
    1.4880   -2.4340    0.0000 O   0  0
    0.7740   -1.1970    0.0000 C   0  0
    0.0600   -0.7840    0.0000 C   0  0
    3.6320    1.2780    0.0000 N   0  0
    3.7180    0.4580    0.0000 C   0  0
    4.5250    0.2860    0.0000 C   0  0
    4.9380    1.0010    0.0000 C   0  0
    4.3860    1.6140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 29 30  1  0
 29 33  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02615
DB02715

> <Synonyms>
Compound 19
Compound 18

> <Origin>
Drug
Drug

> <PreferredName>
Compound 19

> <Canonical_Smiles>
CC(COc1ccc(cc1)C2Oc3ccc(O)cc3SC2c4ccc(O)cc4)N5CCCC5

> <MMDid>
37030

> <Molecular_Formula>
C27H29NO4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.18173

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    4.0190    1.8670    0.0000 N   0  0
    4.4320    1.1530    0.0000 C   0  0
    5.2570    1.1530    0.0000 N   0  0
    4.0190    0.4380    0.0000 N   0  0
    3.1940    0.4380    0.0000 C   0  0
    2.7090    1.1060    0.0000 S   0  0
    1.9250    0.8510    0.0000 C   0  0
    1.9250    0.0260    0.0000 C   0  0
    2.7090   -0.2290    0.0000 N   0  0
    1.2570   -0.4590    0.0000 C   0  0
    0.4720   -0.2040    0.0000 S   0  0
   -0.0120   -0.8720    0.0000 C   0  0
   -0.8370   -0.8720    0.0000 C   0  0
   -1.2500   -0.1570    0.0000 N   0  0
   -2.0750   -0.1570    0.0000 C   0  0
   -2.5600    0.5100    0.0000 N   0  0
   -3.3440    0.2550    0.0000 C   0  0
   -4.0590    0.6680    0.0000 C   0  0
   -4.7730    0.2550    0.0000 C   0  0
   -4.7730   -0.5700    0.0000 C   0  0
   -4.0590   -0.9820    0.0000 C   0  0
   -3.3440   -0.5700    0.0000 C   0  0
   -2.5600   -0.8250    0.0000 N   0  0
    0.4720   -1.5390    0.0000 C   0  0
    1.2570   -1.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 25  2  0
 11 12  1  0
 12 13  1  0
 12 24  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02616

> <Synonyms>
FR117016

> <Origin>
Drug

> <PreferredName>
FR117016

> <Canonical_Smiles>
NC(=Nc1nc(cs1)c2ccc(CNc3nc4ccccc4[nH]3)s2)N

> <MMDid>
37031

> <Molecular_Formula>
C16H15N7S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.083035

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
    3.1250    0.6570    0.0000 C   0  0
    2.3410    0.9120    0.0000 C   0  0
    1.7280    0.3600    0.0000 C   0  0
    0.9430    0.6150    0.0000 C   0  0
    0.3300    0.0630    0.0000 C   0  0
   -0.4550    0.3180    0.0000 C   0  0
   -1.0680   -0.2340    0.0000 C   0  0
   -1.6810   -0.7860    0.0000 O   0  0
   -1.6200    0.3790    0.0000 C   0  0
   -1.3650    1.1630    0.0000 N   0  0
   -0.5800    1.4180    0.0000 C   0  0
   -0.5800    2.2430    0.0000 C   0  0
   -1.3650    2.4980    0.0000 N   0  0
   -1.8500    1.8310    0.0000 C   0  0
   -0.5160   -0.8480    0.0000 C   0  0
   -0.7710   -1.6320    0.0000 C   0  0
   -0.2190   -2.2450    0.0000 C   0  0
    0.5880   -2.0740    0.0000 C   0  0
    1.1400   -2.6870    0.0000 Cl  0  0
    0.8430   -1.2890    0.0000 C   0  0
    0.2910   -0.6760    0.0000 C   0  0
    0.7400    0.0160    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 15  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02617

> <Synonyms>
1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane

> <Origin>
Drug

> <PreferredName>
1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane

> <Canonical_Smiles>
CCCCCCC(O)(Cn1ccnc1)c2ccc(Cl)cc2Cl

> <MMDid>
37032

> <Molecular_Formula>
C17H22Cl2N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.11091842

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
   -1.9650   -1.1340    0.0000 C   0  0
   -1.9650   -0.3090    0.0000 C   0  0
   -1.2500    0.1030    0.0000 N   0  3
   -1.6630    0.8180    0.0000 C   0  0
   -0.8380   -0.6110    0.0000 C   0  0
   -0.5360    0.5160    0.0000 C   0  0
    0.1790    0.1030    0.0000 C   0  0
    0.8930    0.5160    0.0000 C   0  0
    1.6080    0.1030    0.0000 S   0  0
    2.0200    0.8180    0.0000 O   0  0
    1.1950   -0.6110    0.0000 O   0  0
    2.3220   -0.3090    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
M  CHG  2   3   1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02618

> <Synonyms>
Ethyl Dimethyl Ammonio Propane Sulfonate

> <Origin>
Drug

> <PreferredName>
Ethyl Dimethyl Ammonio Propane Sulfonate

> <Canonical_Smiles>
CC[N+](C)(C)CCCS(=O)(=O)[O-]

> <MMDid>
37033

> <Molecular_Formula>
C7H17NO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.092915

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    4.6440    0.2060    0.0000 O   0  0
    3.9300   -0.2060    0.0000 C   0  0
    3.2150    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -4.6440   -0.2060    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02619

> <Synonyms>
Bromo-Dodecanol

> <Origin>
Drug

> <PreferredName>
Bromo-Dodecanol

> <Canonical_Smiles>
OCCCCCCCCCCCCBr

> <MMDid>
37034

> <Molecular_Formula>
C12H25BrO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.1088776

$$$$

  SciTegic01210910592D

 31 32  0  0  0  0            999 V2000
    3.3650   -5.8280    0.0000 C   0  0
    2.6500   -6.2410    0.0000 C   0  0
    2.6500   -7.0660    0.0000 O   0  0
    1.9360   -5.8280    0.0000 N   0  0
    1.9360   -5.0030    0.0000 C   0  0
    1.2220   -4.5910    0.0000 C   0  0
    1.2220   -3.7660    0.0000 S   0  0
    0.5070   -3.3530    0.0000 S   0  0
    0.5070   -2.5280    0.0000 C   0  0
   -0.2070   -2.1160    0.0000 C   0  0
   -0.2070   -1.2910    0.0000 N   0  0
   -0.9220   -0.8780    0.0000 C   0  0
   -1.6360   -1.2910    0.0000 O   0  0
   -0.9220   -0.0530    0.0000 C   0  0
   -0.2070    0.3590    0.0000 C   0  0
   -0.2070    1.1840    0.0000 C   0  0
   -0.9220    1.5970    0.0000 C   0  0
   -1.6360    1.1840    0.0000 C   0  0
   -1.6360    0.3590    0.0000 C   0  0
   -0.9220    2.4220    0.0000 N   0  0
   -0.2070    2.8340    0.0000 C   0  0
    0.5070    2.4220    0.0000 O   0  0
   -0.2070    3.6590    0.0000 C   0  0
    0.5070    4.0720    0.0000 N   0  0
    0.5070    4.8970    0.0000 C   0  0
   -0.2070    5.3090    0.0000 C   0  0
   -0.9220    4.8970    0.0000 N   0  0
   -0.9220    4.0720    0.0000 C   0  0
   -1.6360    3.6590    0.0000 C   0  0
   -1.6360    2.8340    0.0000 O   0  0
   -2.3510    4.0720    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02620

> <Synonyms>
Sp7343-Sp7964

> <Origin>
Drug

> <PreferredName>
Sp7343-Sp7964

> <Canonical_Smiles>
CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2nccnc2C(=O)O

> <MMDid>
37035

> <Molecular_Formula>
C19H27N5O5S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.145362

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   -2.8690    1.0670    0.0000 C   0  0
   -2.1570    0.6050    0.0000 C   0  0
   -2.2050   -0.2440    0.0000 C   0  0
   -1.9500   -1.0640    0.0000 C   0  0
   -1.2750   -1.6160    0.0000 C   0  0
   -0.7420   -2.2000    0.0000 C   0  0
    0.0920   -2.1300    0.0000 C   0  0
    0.3830   -1.3880    0.0000 C   0  0
   -0.0780   -0.7580    0.0000 C   0  0
    0.7570   -0.6500    0.0000 O   0  0
   -0.9220   -0.8460    0.0000 O   0  0
   -0.3260   -0.0510    0.0000 C   0  0
    0.5140    0.0170    0.0000 C   0  0
    0.7090    0.7830    0.0000 S   0  0
    0.0160    1.2080    0.0000 C   0  0
   -0.7880    1.2760    0.0000 O   0  0
   -0.6200    0.6500    0.0000 N   0  0
    0.9120   -1.9060    0.0000 O   0  0
    1.5330   -1.3310    0.0000 C   0  0
    2.1760   -1.8370    0.0000 O   0  0
    1.9260   -0.5850    0.0000 C   0  0
    1.9990    0.2560    0.0000 C   0  0
    2.7880    0.5450    0.0000 C   0  0
    1.7340    1.0540    0.0000 C   0  0
    1.2000    1.6920    0.0000 C   0  0
    0.4640    2.0610    0.0000 C   0  0
   -0.3540    2.1460    0.0000 C   0  0
   -1.1540    1.9110    0.0000 C   0  0
   -1.7620    1.3370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02621

> <Synonyms>
4-(17-Hydroxy-5,12-Dimethyl-3-Oxo-2,16-Dioxabicyclo[13.3.1]Nonadeca-4,8,10-Trien-17-Yl)-2-Thiazolidinone

> <Origin>
Drug

> <PreferredName>
4-(17-Hydroxy-5,12-Dimethyl-3-Oxo-2,16-Dioxabicyclo[13.3.1]Nonadeca-4,8,10-Trien-17-Yl)-2-Thiazolidinone

> <Canonical_Smiles>
CC1CCC2CC(CC(O)(O2)C3CSC(=O)N3)OC(=O)\C=C(\C)/CC\C=C/C=C\1

> <MMDid>
37036

> <Molecular_Formula>
C22H31NO5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.192295

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.0480   -2.1180    0.0000 O   0  0
    0.7620   -1.7050    0.0000 C   0  0
    1.4770   -2.1180    0.0000 O   0  0
    0.7620   -0.8800    0.0000 C   0  0
    1.4770   -0.4680    0.0000 O   0  0
    0.0480   -0.4680    0.0000 N   0  0
    0.0480    0.3580    0.0000 C   0  0
    0.7620    0.7700    0.0000 C   0  0
    0.7620    1.5950    0.0000 C   0  0
    0.0480    2.0070    0.0000 C   0  0
   -0.6670    1.5950    0.0000 C   0  0
   -0.6670    0.7700    0.0000 C   0  0
   -1.3810    0.3580    0.0000 C   0  0
   -1.3810   -0.4680    0.0000 O   0  0
   -2.0960    0.7700    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02622

> <Synonyms>
2-(Oxalyl-Amino)-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
2-(Oxalyl-Amino)-Benzoic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1ccccc1C(=O)O

> <MMDid>
37037

> <Molecular_Formula>
C9H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.032424

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
    2.1500   -1.4010    0.0000 N   0  0
    1.4360   -1.8140    0.0000 C   0  0
    0.7210   -1.4010    0.0000 N   0  0
    0.0070   -1.8140    0.0000 C   0  0
   -0.7780   -1.5590    0.0000 N   0  0
   -1.2630   -2.2260    0.0000 C   0  0
   -0.7780   -2.8940    0.0000 N   0  0
    0.0070   -2.6380    0.0000 C   0  0
    0.7210   -3.0510    0.0000 C   0  0
    0.7210   -3.8760    0.0000 O   0  0
    1.4360   -2.6380    0.0000 N   0  0
   -1.0330   -0.7740    0.0000 C   0  0
   -0.5480   -0.1060    0.0000 O   0  0
   -1.0330    0.5610    0.0000 C   0  0
   -0.7780    1.3460    0.0000 C   0  0
    0.0290    1.5170    0.0000 O   0  0
    0.2840    2.3020    0.0000 P   0  0
   -0.5000    2.5570    0.0000 O   0  0
    1.0690    2.0470    0.0000 O   0  0
    0.5390    3.0860    0.0000 O   0  0
    1.3460    3.2580    0.0000 P   0  0
    1.1750    4.0650    0.0000 N   0  0
    1.5180    2.4510    0.0000 O   0  0
    2.1530    3.4290    0.0000 O   0  0
   -1.8170    0.3060    0.0000 C   0  0
   -2.4850    0.7910    0.0000 O   0  0
   -1.8170   -0.5190    0.0000 C   0  0
   -2.4850   -1.0040    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 27  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02623

> <Synonyms>
Aminophosphonic Acid-Guanylate Ester

> <Origin>
Drug

> <PreferredName>
Aminophosphonic Acid-Guanylate Ester

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(N)O)C(O)C3O)C(=O)N1

> <MMDid>
37038

> <Molecular_Formula>
C10H16N6O10P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.040318

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    2.9680   -0.1900    0.0000 C   0  0
    2.2530   -0.6030    0.0000 C   0  0
    1.5390   -0.1900    0.0000 C   0  0
    0.8240   -0.6030    0.0000 C   0  0
    0.1100   -0.1900    0.0000 C   0  0
   -0.6050   -0.6030    0.0000 C   0  0
   -1.3190   -0.1900    0.0000 N   0  0
   -1.3190    0.6350    0.0000 O   0  0
   -2.0340   -0.6030    0.0000 C   0  0
   -2.7480   -0.1900    0.0000 O   0  0
    0.1100    0.6350    0.0000 C   0  0
   -0.6050    1.0470    0.0000 O   0  0
    0.8240    1.0470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02625

> <Synonyms>
(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid

> <Origin>
Drug

> <PreferredName>
(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid

> <Canonical_Smiles>
CCCCC(CN(O)C=O)C(=O)O

> <MMDid>
37039

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910592D

 56 62  0  0  1  0            999 V2000
   -2.8980    1.4150    0.0000 C   0  0
   -2.1440    1.5300    0.0000 C   0  0
   -1.4990    1.1270    0.0000 O   0  0
    0.4330    1.3970    0.0000 Fe  0  0
   -1.1460    2.5380    0.0000 O   0  0
   -2.1820    2.4480    0.0000 N   0  0
   -3.3040    2.0740    0.0000 C   0  0
   -3.6340    1.0960    0.0000 C   0  0
   -3.2760    0.2500    0.0000 C   0  0
   -2.2200    0.0230    0.0000 C   0  0
   -3.0240   -0.3320    0.0000 N   0  0
   -2.5630   -0.4120    0.0000 C   0  0
   -3.1940   -1.1620    0.0000 O   0  0
   -2.5480    0.4240    0.0000 C   0  0
   -1.6950    2.1280    0.0000 C   0  0
   -0.6010    2.4360    0.0000 C   0  0
    0.1100    2.3520    0.0000 C   0  0
    0.4730    1.5760    0.0000 N   0  0
    0.0720    1.9610    0.0000 O   0  0
   -0.2950    0.8160    0.0000 C   0  0
   -0.7550    0.4920    0.0000 O   0  0
   -1.0670    1.5610    0.0000 C   0  0
   -2.5500   -0.8190    0.0000 N   0  0
   -2.3280   -1.6100    0.0000 C   0  0
   -2.7290   -2.4180    0.0000 O   0  0
   -1.6940   -2.2410    0.0000 C   0  0
   -0.9060   -1.8320    0.0000 C   0  0
   -0.0580   -1.7110    0.0000 C   0  0
    0.6420   -1.2190    0.0000 C   0  0
    1.2580   -0.0320    0.0000 N   0  0
    0.7330    0.9150    0.0000 O   0  0
    0.4330   -0.0320    0.0000 C   0  0
    0.0200    0.6820    0.0000 O   0  0
    0.0200   -0.7460    0.0000 C   0  0
   -1.1390   -3.1470    0.0000 N   0  0
   -0.2200   -3.4080    0.0000 C   0  0
    0.1830   -4.1960    0.0000 O   0  0
    0.6260   -3.1420    0.0000 C   0  0
    1.3080   -2.6460    0.0000 N   0  0
    1.8070   -1.9680    0.0000 C   0  0
    2.6360   -2.2280    0.0000 O   0  0
    2.1950   -1.2050    0.0000 C   0  0
    3.1480   -0.7050    0.0000 C   0  0
    3.9390   -0.0080    0.0000 C   0  0
    4.7870   -0.1330    0.0000 C   0  0
    5.3360    0.4960    0.0000 C   0  0
    5.0690    1.2640    0.0000 C   0  0
    4.2680    1.4270    0.0000 C   0  0
    3.7220    0.8010    0.0000 C   0  0
    1.9990   -0.5080    0.0000 N   0  0
    1.7390    0.2160    0.0000 C   0  0
    2.5470    0.4480    0.0000 O   0  0
    1.2360    0.8060    0.0000 C   0  0
    0.2290    1.0230    0.0000 N   0  0
   -1.0880    0.8820    0.0000 C   0  0
   -0.2120    1.2610    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 19  1  0
  4 21  1  0
  4 31  1  0
  4 33  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 55  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 50  1  0
 43 44  1  0
 44 45  1  0
 44 49  2  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02626

> <Synonyms>
Phenylferricrocin-Iron

> <Origin>
Drug

> <PreferredName>
Phenylferricrocin-Iron

> <Canonical_Smiles>
CC1=O[Fe]2345ON1CCCC6NC(=O)C(CCCN(O2)C(=O3)C)NC(=O)C(CCCN(O4)C(=O5)C)NC(=O)CNC(=O)C(Cc7ccccc7)NC(=O)CNC6=O

> <MMDid>
37040

> <Molecular_Formula>
C34H48FeN9O12

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
828.2818608

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   -0.7140   -3.3000    0.0000 O   0  0
    0.0000   -2.8880    0.0000 B   0  0
    0.7140   -3.3000    0.0000 O   0  0
    0.0000   -2.0620    0.0000 C   0  0
    0.7140   -1.6500    0.0000 C   0  0
    0.7140   -0.8250    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
   -0.7140   -0.8250    0.0000 C   0  0
   -0.7140   -1.6500    0.0000 C   0  0
    0.0000    0.4120    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.7140    1.6500    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
   -0.7140    1.6500    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
    0.0000    2.8880    0.0000 B   0  0
   -0.7140    3.3000    0.0000 O   0  0
    0.7140    3.3000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02627

> <Synonyms>
4,4'-Biphenyldiboronic Acid

> <Origin>
Drug

> <PreferredName>
4,4'-Biphenyldiboronic Acid

> <Canonical_Smiles>
OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O

> <MMDid>
37041

> <Molecular_Formula>
C12H12B2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
2

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.099434

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
   -4.3540   -1.5660    0.0000 C   0  0
   -3.5690   -1.8210    0.0000 N   0  0
   -2.9560   -1.2690    0.0000 C   0  0
   -3.1280   -0.4620    0.0000 C   0  0
   -2.1720   -1.5240    0.0000 C   0  0
   -2.0000   -2.3310    0.0000 O   0  0
   -1.5580   -0.9720    0.0000 N   0  0
   -0.7740   -1.2270    0.0000 C   0  0
   -0.1610   -0.6750    0.0000 C   0  0
   -0.3320    0.1320    0.0000 O   0  0
    0.6240   -0.9300    0.0000 N   0  0
    0.8790   -1.7140    0.0000 C   0  0
    1.7040   -1.7140    0.0000 C   0  0
    1.9590   -0.9300    0.0000 C   0  0
    1.2910   -0.4450    0.0000 C   0  0
    1.2910    0.3800    0.0000 C   0  0
    0.5770    0.7930    0.0000 O   0  0
    2.0060    0.7930    0.0000 N   0  0
    2.0060    1.6180    0.0000 C   0  0
    2.7200    2.0300    0.0000 C   0  0
    2.7200    2.8550    0.0000 C   0  0
    2.0060    3.2680    0.0000 C   0  0
    1.2910    2.8550    0.0000 C   0  0
    0.5770    3.2680    0.0000 C   0  0
   -0.1380    2.8550    0.0000 C   0  0
   -0.1380    2.0300    0.0000 C   0  0
    0.5770    1.6180    0.0000 C   0  0
    1.2910    2.0300    0.0000 C   0  0
   -0.6020   -2.0340    0.0000 C   0  0
    0.2050   -1.8620    0.0000 C   0  0
   -1.4090   -2.2050    0.0000 C   0  0
   -0.4310   -2.8410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 28  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02628

> <Synonyms>
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

> <Origin>
Drug

> <PreferredName>
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

> <Canonical_Smiles>
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3ccccc23)C(C)(C)C

> <MMDid>
37042

> <Molecular_Formula>
C25H38N4O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.294391

$$$$

  SciTegic01210910592D

 50 55  0  0  1  0            999 V2000
    1.7770    3.8550    0.0000 O   0  0
    0.9520    3.8550    0.0000 C   0  0
    0.4670    4.5230    0.0000 C   0  0
   -0.3180    4.2680    0.0000 C   0  0
   -1.0320    4.6800    0.0000 C   0  0
   -1.7470    4.2680    0.0000 C   0  0
   -1.7470    3.4430    0.0000 C   0  0
   -1.0320    3.0300    0.0000 C   0  0
   -0.3180    3.4430    0.0000 C   0  0
    0.4670    3.1880    0.0000 C   0  0
    0.7220    2.4030    0.0000 N   0  0
    0.1700    1.7900    0.0000 C   0  0
   -0.6370    1.9620    0.0000 O   0  0
    0.4250    1.0050    0.0000 C   0  0
    1.2320    0.8340    0.0000 O   0  0
    1.7840    1.4470    0.0000 C   0  0
    2.5900    1.2750    0.0000 C   0  0
    2.8460    0.4910    0.0000 C   0  0
    3.6520    0.3190    0.0000 C   0  0
    4.2040    0.9320    0.0000 C   0  0
    3.9500    1.7170    0.0000 C   0  0
    3.1430    1.8880    0.0000 C   0  0
    2.8880    2.6730    0.0000 F   0  0
   -0.1280    0.3920    0.0000 C   0  0
   -0.9340    0.5640    0.0000 O   0  0
    0.1280   -0.3920    0.0000 C   0  0
    0.9340   -0.5640    0.0000 O   0  0
   -0.4250   -1.0050    0.0000 C   0  0
   -1.2320   -0.8340    0.0000 O   0  0
   -1.7840   -1.4470    0.0000 C   0  0
   -2.5900   -1.2750    0.0000 C   0  0
   -2.8460   -0.4910    0.0000 C   0  0
   -3.6520   -0.3190    0.0000 C   0  0
   -4.2040   -0.9320    0.0000 C   0  0
   -3.9500   -1.7170    0.0000 C   0  0
   -3.1430   -1.8880    0.0000 C   0  0
   -2.8880   -2.6730    0.0000 F   0  0
   -0.1700   -1.7900    0.0000 C   0  0
    0.6370   -1.9620    0.0000 O   0  0
   -0.7220   -2.4030    0.0000 N   0  0
   -0.4670   -3.1880    0.0000 C   0  0
   -0.9520   -3.8550    0.0000 C   0  0
   -1.7770   -3.8550    0.0000 O   0  0
   -0.4670   -4.5230    0.0000 C   0  0
    0.3180   -4.2680    0.0000 C   0  0
    1.0320   -4.6800    0.0000 C   0  0
    1.7470   -4.2680    0.0000 C   0  0
    1.7470   -3.4430    0.0000 C   0  0
    1.0320   -3.0300    0.0000 C   0  0
    0.3180   -3.4430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 24  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 38  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 50  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 50  2  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02629

> <Synonyms>
Inhibitor Bea403

> <Origin>
Drug

> <PreferredName>
Inhibitor Bea403

> <Canonical_Smiles>
OC(C(O)C(OCc1ccccc1F)C(=O)NC2C(O)Cc3ccccc23)C(OCc4ccccc4F)C(=O)NC5C(O)Cc6ccccc56

> <MMDid>
37043

> <Molecular_Formula>
C38H38F2N2O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.2596244

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.8100    0.4670    0.0000 Cl  0  0
    0.5560   -0.3180    0.0000 C   0  0
   -0.2510   -0.4890    0.0000 C   0  0
   -0.8030    0.1240    0.0000 C   0  0
   -0.5480    0.9080    0.0000 N   0  0
    0.2360    1.1630    0.0000 C   0  0
    0.2360    1.9880    0.0000 C   0  0
   -0.5480    2.2430    0.0000 C   0  0
   -1.0330    1.5760    0.0000 C   0  0
   -1.8580    1.5760    0.0000 N   0  0
   -0.5060   -1.2740    0.0000 N   0  0
    0.0460   -1.8870    0.0000 C   0  0
   -0.2090   -2.6720    0.0000 O   0  0
    0.8530   -1.7160    0.0000 N   0  0
    1.1080   -0.9310    0.0000 C   0  0
    1.9150   -0.7590    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 15  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02631

> <Synonyms>
5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione

> <Origin>
Drug

> <PreferredName>
5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione

> <Canonical_Smiles>
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O

> <MMDid>
37044

> <Molecular_Formula>
C9H11ClN4O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.05705371

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.7140   -1.8660    0.0000 O   0  0
   -1.4290   -1.4540    0.0000 C   0  0
   -1.4290   -0.6290    0.0000 C   0  0
   -0.7140   -0.2160    0.0000 O   0  0
   -0.7140    0.6090    0.0000 C   0  0
    0.0000    1.0210    0.0000 O   0  0
    0.7140    0.6090    0.0000 C   0  0
    0.7140   -0.2160    0.0000 C   0  0
    1.4290   -0.6290    0.0000 C   0  0
    2.1430   -0.2160    0.0000 C   0  0
    2.1430    0.6090    0.0000 C   0  0
    1.4290    1.0210    0.0000 C   0  0
    2.8580   -0.6290    0.0000 N   0  3
    3.5720   -0.2160    0.0000 O   0  5
    2.8580   -1.4540    0.0000 O   0  0
   -1.4290    1.0210    0.0000 C   0  0
   -1.4290    1.8460    0.0000 O   0  0
   -2.1430    0.6090    0.0000 C   0  0
   -2.8580    1.0210    0.0000 O   0  0
   -2.1430   -0.2160    0.0000 C   0  0
   -2.8580   -0.6290    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02632

> <Synonyms>
1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose

> <Origin>
Drug

> <PreferredName>
1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose

> <Canonical_Smiles>
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(O)C(O)C1O

> <MMDid>
37045

> <Molecular_Formula>
C12H15NO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.079769

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -1.2800   -3.0080    0.0000 C   0  0
   -0.5660   -2.5950    0.0000 C   0  0
   -0.5660   -1.7700    0.0000 C   0  0
   -1.2800   -1.3580    0.0000 C   0  0
    0.1490   -1.3580    0.0000 C   0  0
    0.1490   -0.5330    0.0000 N   0  0
    0.8630   -0.1200    0.0000 C   0  0
    0.8630    0.7050    0.0000 C   0  0
    1.5780    1.1170    0.0000 C   0  0
    2.2920    0.7050    0.0000 O   0  0
    1.5780    1.9420    0.0000 C   0  0
    2.2920    2.3550    0.0000 C   0  0
    0.8630    2.3550    0.0000 N   0  0
    0.1490    1.9420    0.0000 C   0  0
    0.1490    1.1170    0.0000 C   0  0
   -0.5660    0.7050    0.0000 C   0  0
   -1.2800    1.1170    0.0000 O   0  0
   -1.9950    0.7050    0.0000 P   0  0
   -1.5820   -0.0100    0.0000 O   0  0
   -2.4070    1.4190    0.0000 O   0  0
   -2.7090    0.2920    0.0000 O   0  0
    0.8630   -1.7700    0.0000 C   0  0
    1.5780   -1.3580    0.0000 O   0  0
    0.8630   -2.5950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02635

> <Synonyms>
N-[O-Phosphono-Pyridoxyl]-Isoleucine

> <Origin>
Drug

> <PreferredName>
N-[O-Phosphono-Pyridoxyl]-Isoleucine

> <Canonical_Smiles>
CCC(C)C(NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O

> <MMDid>
37046

> <Molecular_Formula>
C14H23N2O7P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.12429

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    1.6050   -1.9000    0.0000 C   0  0
    0.8900   -2.3120    0.0000 O   0  0
    0.1760   -1.9000    0.0000 C   0  0
   -0.5390   -2.3120    0.0000 C   0  0
   -0.5390   -3.1370    0.0000 O   0  0
   -1.2530   -1.9000    0.0000 C   0  0
   -1.2530   -1.0750    0.0000 C   0  0
   -0.5390   -0.6620    0.0000 C   0  0
    0.1760   -1.0750    0.0000 C   0  0
    0.8900   -0.6620    0.0000 C   0  0
    0.8900    0.1630    0.0000 C   0  0
    0.1760    0.5750    0.0000 C   0  0
    0.1760    1.4000    0.0000 C   0  0
   -0.5390    1.8130    0.0000 C   0  0
   -1.2530    1.4000    0.0000 C   0  0
   -2.0380    1.6550    0.0000 O   0  0
   -2.5230    0.9880    0.0000 C   0  0
   -2.0380    0.3200    0.0000 O   0  0
   -1.2530    0.5750    0.0000 C   0  0
   -0.5390    0.1630    0.0000 C   0  0
    0.8900    1.8130    0.0000 C   0  0
    0.8900    2.6380    0.0000 O   0  0
    1.6050    1.4000    0.0000 O   0  0
    1.6050    0.5750    0.0000 N   0  3
    2.0170    1.2900    0.0000 O   0  5
    2.3190    0.1630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  9  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 20  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 24  1  0
 12 13  1  0
 12 20  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 15 19  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 24 26  2  0
M  CHG  2  24   1  25  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02636

> <Synonyms>
9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid

> <Canonical_Smiles>
COc1c(O)ccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-]

> <MMDid>
37047

> <Molecular_Formula>
C17H11NO8

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.048469

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   -0.8940   -1.2570    0.0000 O   0  0
   -0.9880   -0.4370    0.0000 C   0  0
   -1.7460   -0.1090    0.0000 O   0  0
   -0.3260    0.0550    0.0000 C   0  0
   -0.4210    0.8740    0.0000 O   0  0
    0.4310   -0.2730    0.0000 C   0  0
    1.0940    0.2180    0.0000 C   0  0
    0.9990    1.0380    0.0000 O   0  5
    1.8510   -0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02637

> <Synonyms>
Oxaloacetate Ion

> <Origin>
Drug

> <PreferredName>
Oxaloacetate Ion

> <Canonical_Smiles>
OC(=O)C(=O)CC(=O)[O-]

> <MMDid>
37048

> <Molecular_Formula>
C4H3O5

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
130.997501

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    1.6370   -2.9050    0.0000 C   0  0
    1.6370   -2.0800    0.0000 C   0  0
    2.3520   -1.6670    0.0000 C   0  0
    2.3520   -0.8420    0.0000 C   0  0
    3.0660   -0.4300    0.0000 O   0  0
    1.6370   -0.4300    0.0000 O   0  0
    0.9230   -0.8420    0.0000 C   0  0
    0.2080   -0.4300    0.0000 C   0  0
   -0.5060   -0.8420    0.0000 C   0  0
   -1.2210   -0.4300    0.0000 O   0  0
   -1.2210    0.3950    0.0000 C   0  0
   -0.5060    0.8080    0.0000 O   0  0
   -0.5060    1.6330    0.0000 C   0  0
    0.2080    2.0450    0.0000 C   0  0
    0.9230    1.6330    0.0000 O   0  0
   -1.2210    2.0450    0.0000 C   0  0
   -1.2210    2.8700    0.0000 O   0  0
   -1.9350    1.6330    0.0000 C   0  0
   -2.6500    2.0450    0.0000 O   0  0
   -1.9350    0.8080    0.0000 C   0  0
   -2.6500    0.3950    0.0000 O   0  0
   -0.5060   -1.6670    0.0000 C   0  0
    0.2080   -2.0800    0.0000 C   0  0
    0.9230   -1.6670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 24  2  0
  8  9  2  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02639

> <Synonyms>
4-Methylumbelliferyl-Alpha-D-Glucose

> <Origin>
Drug

> <PreferredName>
4-Methylumbelliferyl-Alpha-D-Glucose

> <Canonical_Smiles>
CC1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12

> <MMDid>
37049

> <Molecular_Formula>
C16H18O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.10017

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
    1.0740    0.9640    0.0000 C   0  0
    1.6790    0.4030    0.0000 O   0  0
    1.4960   -0.4010    0.0000 C   0  0
    0.7080   -0.6450    0.0000 C   0  0
    0.5250   -1.4500    0.0000 C   0  0
    1.1300   -2.0100    0.0000 C   0  0
    1.9180   -1.7660    0.0000 C   0  0
    2.6620   -2.1230    0.0000 C   0  0
    2.3310   -2.4810    0.0000 O   0  0
    2.1010   -0.9620    0.0000 C   0  0
    2.8890   -0.7180    0.0000 C   0  0
    2.1010   -0.4740    0.0000 C   0  0
    3.6040   -1.1310    0.0000 O   0  0
    3.6040   -0.3060    0.0000 C   0  0
    4.0160    0.4090    0.0000 C   0  0
    4.8410    0.4090    0.0000 C   0  0
    5.2540    1.1230    0.0000 C   0  0
    4.8410    1.8380    0.0000 C   0  0
    6.0790    1.1230    0.0000 C   0  0
    0.1020   -0.0840    0.0000 O   0  0
   -0.6860   -0.3280    0.0000 C   0  0
   -0.8690   -1.1330    0.0000 O   0  0
   -1.2910    0.2320    0.0000 C   0  0
   -2.0790   -0.0120    0.0000 C   0  0
   -2.6840    0.5490    0.0000 C   0  0
   -3.4720    0.3050    0.0000 C   0  0
   -4.0780    0.8660    0.0000 C   0  0
   -4.8660    0.6220    0.0000 C   0  0
   -5.4710    1.1830    0.0000 C   0  0
   -6.2590    0.9390    0.0000 C   0  0
   -6.8640    1.5000    0.0000 C   0  0
   -6.6820    2.3040    0.0000 O   0  0
   -7.6520    1.2560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02640

> <Synonyms>
Fumagillin

> <Origin>
Drug

> <PreferredName>
Fumagillin

> <Canonical_Smiles>
COC1C(CCC(C)(O)C1C2(C)OC2CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(=O)O

> <MMDid>
37050

> <Molecular_Formula>
C26H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.246105

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    2.6980   -0.1300    0.0000 C   0  0
    1.9520   -0.4830    0.0000 C   0  0
    1.2730   -0.0130    0.0000 C   0  0
    0.5270   -0.3650    0.0000 C   0  0
   -0.1510    0.1040    0.0000 C   0  0
   -0.8970   -0.2480    0.0000 C   0  0
   -1.5750    0.2220    0.0000 C   0  0
   -1.5070    1.0440    0.0000 N   0  0
   -2.3210   -0.1300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02641

> <Synonyms>
Heptanamide

> <Origin>
Drug

> <PreferredName>
Heptanamide

> <Canonical_Smiles>
CCCCCCC(=O)N

> <MMDid>
37051

> <Molecular_Formula>
C7H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.115364

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    1.7080   -1.5800    0.0000 O   0  0
    1.2950   -2.2940    0.0000 P   0  0
    0.8820   -3.0090    0.0000 O   0  0
    2.0090   -2.7070    0.0000 O   0  0
    0.5800   -1.8820    0.0000 C   0  0
    0.5800   -1.0570    0.0000 N   0  0
   -0.1340   -0.6440    0.0000 C   0  0
   -0.8480   -1.0570    0.0000 O   0  0
   -0.1340    0.1800    0.0000 O   0  0
   -0.8480    0.5930    0.0000 C   0  0
   -0.8480    1.4180    0.0000 C   0  0
   -0.1340    1.8300    0.0000 C   0  0
   -0.1340    2.6560    0.0000 C   0  0
   -0.8480    3.0680    0.0000 C   0  0
   -1.5630    2.6560    0.0000 C   0  0
   -1.5630    1.8300    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02642

> <Synonyms>
[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate

> <Origin>
Drug

> <PreferredName>
[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate

> <Canonical_Smiles>
OP(=O)(O)CNC(=O)OCc1ccccc1

> <MMDid>
37052

> <Molecular_Formula>
C9H12NO5P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.045311

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    6.3860    0.9210    0.0000 C   0  0
    5.7810    0.3600    0.0000 C   0  0
    4.9920    0.6030    0.0000 C   0  0
    4.3880    0.0410    0.0000 C   0  0
    3.6000    0.2840    0.0000 C   0  0
    2.9950   -0.2770    0.0000 C   0  0
    2.2060   -0.0340    0.0000 C   0  0
    1.6020   -0.5960    0.0000 C   0  0
    0.8140   -0.3530    0.0000 C   0  0
    0.2090   -0.9140    0.0000 C   0  0
   -0.5800   -0.6710    0.0000 C   0  0
   -1.1840   -1.2320    0.0000 C   0  0
   -1.9720   -0.9890    0.0000 N   0  3
   -2.2150   -1.7780    0.0000 C   0  0
   -1.7300   -0.2010    0.0000 C   0  0
   -2.7610   -0.7460    0.0000 C   0  0
   -2.9450    0.0580    0.0000 C   0  0
   -3.7330    0.3010    0.0000 C   0  0
   -3.9170    1.1050    0.0000 S   0  0
   -4.7210    0.9210    0.0000 O   0  0
   -3.1130    1.2890    0.0000 O   0  0
   -4.1010    1.9090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  CHG  1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02643

> <Synonyms>
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate

> <Origin>
Drug

> <PreferredName>
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O

> <MMDid>
37053

> <Molecular_Formula>
C17H38NO3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
336.257789

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    4.2410   -0.0850    0.0000 C   0  0
    3.5060   -0.4590    0.0000 C   0  0
    2.8140   -0.0100    0.0000 C   0  0
    2.0780   -0.3840    0.0000 N   0  0
    1.3870    0.0650    0.0000 C   0  0
    1.4300    0.8890    0.0000 N   0  3
    0.6520   -0.3100    0.0000 N   0  0
   -0.0400    0.1400    0.0000 C   0  0
   -0.7760   -0.2350    0.0000 C   0  0
   -1.4670    0.2150    0.0000 C   0  0
   -2.2020   -0.1600    0.0000 C   0  0
   -2.2460   -0.9840    0.0000 N   0  0
   -2.8940    0.2900    0.0000 C   0  0
   -2.8510    1.1140    0.0000 O   0  0
   -3.6290   -0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02644

> <Synonyms>
N-Omega-Propyl-L-Arginine

> <Origin>
Drug

> <PreferredName>
N-Omega-Propyl-L-Arginine

> <Canonical_Smiles>
CCCNC(=[NH2+])NCCCC(N)C(=O)O

> <MMDid>
37054

> <Molecular_Formula>
C9H21N4O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
217.167

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    0.8380   -1.9330    0.0000 O   0  0
    0.0130   -1.9330    0.0000 C   0  0
   -0.4000   -1.2190    0.0000 C   0  0
    0.0130   -0.5040    0.0000 O   0  0
   -0.4000    0.2100    0.0000 C   0  0
    0.0130    0.9250    0.0000 O   0  0
    0.8380    0.9250    0.0000 C   0  0
    1.2500    1.6390    0.0000 C   0  0
    2.0760    1.6390    0.0000 C   0  0
    2.7900    1.2270    0.0000 C   0  0
    2.7900    2.0520    0.0000 O   0  0
   -1.2240    0.2100    0.0000 C   0  0
   -1.6370    0.9250    0.0000 O   0  0
   -1.6370   -0.5040    0.0000 C   0  0
   -2.4620   -0.5040    0.0000 O   0  0
   -1.2240   -1.2190    0.0000 C   0  0
   -1.6370   -1.9330    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02645

> <Synonyms>
3,4-Epoxybutyl-Alpha-D-Glucopyranoside

> <Origin>
Drug

> <PreferredName>
3,4-Epoxybutyl-Alpha-D-Glucopyranoside

> <Canonical_Smiles>
OCC1OC(OCCC2CO2)C(O)C(O)C1O

> <MMDid>
37055

> <Molecular_Formula>
C10H18O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.105255

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   -1.0720   -0.2060    0.0000 C   0  0
   -0.3570    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 N   0  0
    1.0720    0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02646

> <Synonyms>
Nitrosoethane

> <Origin>
Drug

> <PreferredName>
Nitrosoethane

> <Canonical_Smiles>
CCN=O

> <MMDid>
37056

> <Molecular_Formula>
C2H5NO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.037114

$$$$

  SciTegic01210910592D

 17 19  0  0  0  0            999 V2000
   -0.9440   -0.8700    0.0000 O   0  0
   -0.8580   -0.0490    0.0000 C   0  0
   -0.1040    0.2860    0.0000 N   0  0
    0.5640   -0.1990    0.0000 C   0  0
    0.5640   -1.0240    0.0000 N   0  0
    1.3480   -1.2790    0.0000 N   0  0
    1.8330   -0.6110    0.0000 C   0  0
    1.3480    0.0560    0.0000 C   0  0
    2.6580   -0.6110    0.0000 C   0  0
    3.3730   -1.0240    0.0000 C   0  0
    3.3730   -0.1990    0.0000 C   0  0
   -1.5250    0.4360    0.0000 C   0  0
   -1.4390    1.2560    0.0000 C   0  0
   -2.1060    1.7410    0.0000 C   0  0
   -2.8600    1.4050    0.0000 C   0  0
   -2.9460    0.5850    0.0000 C   0  0
   -2.2790    0.1000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02647

> <Synonyms>
N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide

> <Origin>
Drug

> <PreferredName>
N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide

> <Canonical_Smiles>
O=C(Nc1cc([nH]n1)C2CC2)c3ccccc3

> <MMDid>
37057

> <Molecular_Formula>
C13H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.105862

$$$$

  SciTegic01210910592D

 46 50  0  0  0  0            999 V2000
    4.9740   -0.7390    0.0000 O   0  0
    4.2950   -1.2480    0.0000 P   0  0
    4.0020   -2.0530    0.0000 O   0  0
    4.9860   -1.8110    0.0000 O   0  0
    3.6110   -0.6320    0.0000 C   0  0
    4.0840    0.0520    0.0000 F   0  0
    3.0800   -1.2500    0.0000 F   0  0
    2.9400   -0.0100    0.0000 C   0  0
    3.0780    0.8560    0.0000 C   0  0
    2.4810    1.3410    0.0000 C   0  0
    1.6910    1.1100    0.0000 C   0  0
    0.8610    1.3270    0.0000 C   0  0
    0.1210    0.8930    0.0000 C   0  0
   -0.7080    0.7810    0.0000 C   0  0
   -1.5800    0.7340    0.0000 C   0  0
   -1.1360    0.0000    0.0000 C   0  0
   -1.5200   -0.6730    0.0000 C   0  0
   -2.3530   -0.7170    0.0000 C   0  0
   -2.7660    0.0330    0.0000 C   0  0
   -2.4020    0.6770    0.0000 C   0  0
   -3.0860   -1.0910    0.0000 C   0  0
   -2.5350   -1.7100    0.0000 F   0  0
   -3.6140   -0.4160    0.0000 F   0  0
   -3.7880   -1.5960    0.0000 P   0  0
   -3.3770   -2.3250    0.0000 O   0  0
   -4.5030   -1.1280    0.0000 O   0  0
   -4.3800   -2.2090    0.0000 O   0  0
   -0.3070    1.6990    0.0000 N   0  0
    0.1180    2.4600    0.0000 N   0  0
   -0.4050    3.0890    0.0000 N   0  0
   -1.1640    2.8220    0.0000 C   0  0
   -1.9580    3.1390    0.0000 C   0  0
   -2.6100    2.7250    0.0000 C   0  0
   -2.5700    1.8780    0.0000 C   0  0
   -1.8000    1.5750    0.0000 C   0  0
   -1.1640    1.9570    0.0000 C   0  0
    0.2170   -0.0940    0.0000 C   0  0
   -0.3490   -0.7620    0.0000 C   0  0
   -0.1620   -1.4930    0.0000 C   0  0
    0.6460   -1.7460    0.0000 C   0  0
    1.1730   -2.4340    0.0000 F   0  0
    1.2180   -1.1370    0.0000 C   0  0
    1.9400   -1.5190    0.0000 F   0  0
    1.0120   -0.4170    0.0000 C   0  0
    1.5550    0.2850    0.0000 C   0  0
    2.1530   -0.2220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 46  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 45  2  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 13 37  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 36  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 37 38  1  0
 37 44  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02651

> <Synonyms>
{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

> <Origin>
Drug

> <PreferredName>
{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

> <Canonical_Smiles>
OP(=O)(O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3ccc(F)c(F)c3)n4nnc5ccccc45)cc1

> <MMDid>
37058

> <Molecular_Formula>
C29H23F6N3O6P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
6

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.0966302

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.2950   -2.9130    0.0000 O   0  0
    0.5800   -2.5010    0.0000 N   0  0
    0.5800   -1.6760    0.0000 C   0  0
    1.2950   -1.2630    0.0000 O   0  0
   -0.1340   -1.2630    0.0000 N   0  0
   -0.1340   -0.4380    0.0000 C   0  0
   -0.8480   -0.0260    0.0000 C   0  0
   -0.8480    0.7990    0.0000 C   0  0
   -0.1340    1.2120    0.0000 C   0  0
   -0.1340    2.0370    0.0000 C   0  0
   -0.8480    2.4490    0.0000 C   0  0
   -1.5630    2.0370    0.0000 C   0  0
   -1.5630    1.2120    0.0000 C   0  0
    0.5800   -0.0260    0.0000 C   0  0
    0.5800    0.7990    0.0000 O   0  0
    1.2950   -0.4380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02652
DB04316

> <Synonyms>
L-[(N-Hydroxyamino)Carbonyl]Phenylalanine
D-[(N-Hydroxyamino)Carbonyl]Phenylalanine

> <Origin>
Drug
Drug

> <PreferredName>
L-[(N-Hydroxyamino)Carbonyl]Phenylalanine

> <Canonical_Smiles>
ONC(=O)NC(Cc1ccccc1)C(=O)O

> <MMDid>
37059

> <Molecular_Formula>
C10H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.079708

$$$$

  SciTegic01210910592D

 70 83  0  0  0  0            999 V2000
   -4.4880    1.4920    0.0000 C   0  0
   -3.6840    1.6950    0.0000 C   0  0
   -3.7040    2.5110    0.0000 C   0  0
   -3.0050    2.9170    0.0000 C   0  5
   -2.2440    2.5390    0.0000 N   0  3
   -2.2440    1.7320    0.0000 C   0  0
   -2.9570    1.2950    0.0000 C   0  0
   -1.4670    1.4560    0.0000 C   0  0
   -1.1910    0.6720    0.0000 C   0  0
   -0.3700    0.5360    0.0000 C   0  0
   -0.1100   -0.2050    0.0000 C   0  0
    0.4570   -0.7570    0.0000 C   0  0
    0.0330   -1.4640    0.0000 C   0  0
   -0.7950   -1.4840    0.0000 F   0  0
    0.4420   -2.1790    0.0000 C   0  0
   -0.1550   -2.7490    0.0000 F   0  0
    1.2670   -2.1800    0.0000 C   0  0
    1.6840   -1.4680    0.0000 C   0  0
    2.4620   -1.1980    0.0000 F   0  0
    1.2750   -0.7530    0.0000 C   0  0
    1.6530   -0.0200    0.0000 F   0  0
    1.6890   -2.8780    0.0000 C   0  0
    1.2820   -3.5900    0.0000 C   0  0
    0.4830   -3.8220    0.0000 F   0  0
    1.7040   -4.3040    0.0000 C   0  0
    1.0490   -4.8060    0.0000 F   0  0
    2.5320   -4.3000    0.0000 C   0  0
    2.9800   -5.0150    0.0000 N   0  0
    2.2380   -5.5230    0.0000 C   0  0
    1.3310   -5.7570    0.0000 C   0  0
    1.0080   -6.4940    0.0000 C   0  0
    1.4890   -7.1540    0.0000 C   0  0
    1.9810   -7.5850    0.0000 C   0  0
    2.1920   -6.7240    0.0000 C   0  0
    1.8400   -5.9010    0.0000 C   0  0
    3.0750   -6.7900    0.0000 C   0  0
    2.7500   -6.2050    0.0000 C   0  0
    2.4280   -7.0700    0.0000 C   0  0
    2.9320   -3.5760    0.0000 C   0  0
    3.7550   -3.5720    0.0000 F   0  0
    2.5120   -2.8660    0.0000 C   0  0
    3.1130   -2.3010    0.0000 F   0  0
    0.1630    1.1360    0.0000 C   0  0
   -0.1220    1.8860    0.0000 C   0  5
   -0.9570    2.0820    0.0000 N   0  3
   -1.4100    2.8880    0.0000 Ru  0  2
   -0.7250    3.3830    0.0000 N   0  0
    0.0350    3.0680    0.0000 C   0  0
    0.6440    3.4820    0.0000 C   0  0
    0.6760    4.3960    0.0000 C   0  0
   -0.1010    4.7260    0.0000 C   0  0
   -0.7680    4.1950    0.0000 C   0  0
   -1.6760    4.2340    0.0000 C   0  0
   -1.9360    4.8820    0.0000 C   0  0
   -2.8260    5.0980    0.0000 C   0  0
   -3.3260    4.4390    0.0000 C   0  0
   -3.0260    3.6790    0.0000 C   0  0
   -2.0990    3.5050    0.0000 N   0  0
   -0.5270    2.9440    0.0000 N   0  0
    0.2330    2.5080    0.0000 C   0  0
    0.9700    2.8890    0.0000 C   0  0
    1.0420    3.7540    0.0000 C   0  0
    0.2370    4.1440    0.0000 C   0  0
   -0.4020    3.8050    0.0000 C   0  0
   -1.1540    4.2060    0.0000 C   0  0
   -1.2820    5.0530    0.0000 C   0  0
   -2.0880    5.3190    0.0000 C   0  0
   -2.6620    4.6060    0.0000 C   0  0
   -2.4710    3.8880    0.0000 C   0  0
   -1.6640    3.6460    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 46  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 45  2  0
  9 10  2  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 20  2  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  1  0
 22 41  2  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 39  2  0
 28 29  1  0
 29 30  1  0
 29 37  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 58  1  0
 46 59  1  0
 46 70  1  0
 47 48  1  0
 47 52  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 58  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 59 60  1  0
 59 64  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 70  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
M  CHG  5   4  -1   5   1  44  -1  45   1  46   2
M  END
> <Source>
DrugBank

> <Source_Id>
DB02653

> <Synonyms>
Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii)

> <Origin>
Drug

> <PreferredName>
Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii)

> <Canonical_Smiles>
Cc1c[c-][n+]2c(c1)c3cc(Cc4c(F)c(F)c(c(F)c4F)c5c(F)c(F)c(NC6C7CC8CC(CC6C8)C7)c(F)c5F)c[c-][n+]3[Ru+2]29%10(N%11C=CC=CC%11=C%12C=CC=CN9%12)N%13C=CC=CC%13=C%14C=CC=CN%10%14

> <MMDid>
37060

> <Molecular_Formula>
C54H41F8N7Ru

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
7

> <O_Count>
0

> <F_Count>
8

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
1

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1035.2382646

$$$$

  SciTegic01210910592D

 54 59  0  0  1  0            999 V2000
    2.7690   -3.6380    0.0000 C   0  0
    2.0150   -3.9740    0.0000 C   0  0
    1.3480   -3.4890    0.0000 C   0  0
    0.5940   -3.8250    0.0000 C   0  0
   -0.0730   -3.3400    0.0000 N   0  0
    0.0130   -2.5190    0.0000 C   0  0
    0.7670   -2.1840    0.0000 C   0  0
    1.4340   -2.6680    0.0000 O   0  0
    0.8530   -1.3630    0.0000 C   0  0
    0.1850   -0.8780    0.0000 O   0  0
    1.6060   -1.0280    0.0000 C   0  0
    2.2740   -1.5120    0.0000 O   0  0
    1.6930   -0.2070    0.0000 C   0  0
    2.4460    0.1280    0.0000 O   0  0
    2.5330    0.9490    0.0000 P   0  0
    3.3530    0.8630    0.0000 O   0  0
    1.7120    1.0350    0.0000 O   0  0
    2.6190    1.7690    0.0000 O   0  0
    1.9510    2.2540    0.0000 P   0  0
    2.4360    2.9220    0.0000 O   0  0
    1.4660    1.5870    0.0000 O   0  0
    1.2840    2.7390    0.0000 O   0  0
    0.5300    2.4040    0.0000 C   0  0
   -0.1370    2.8890    0.0000 C   0  0
   -0.1370    3.7140    0.0000 O   0  0
   -0.9220    3.9690    0.0000 C   0  0
   -1.4070    3.3010    0.0000 C   0  0
   -2.2320    3.3010    0.0000 O   0  0
   -0.9220    2.6340    0.0000 C   0  0
   -1.1770    1.8490    0.0000 O   0  0
   -1.1770    4.7530    0.0000 N   0  0
   -0.6920    5.4210    0.0000 C   0  0
   -1.1770    6.0880    0.0000 N   0  0
   -1.9610    5.8330    0.0000 C   0  0
   -2.6760    6.2460    0.0000 C   0  0
   -2.6760    7.0710    0.0000 N   0  0
   -3.3900    5.8330    0.0000 N   0  0
   -3.3900    5.0080    0.0000 C   0  0
   -2.6760    4.5960    0.0000 N   0  0
   -1.9610    5.0080    0.0000 C   0  0
   -0.8270   -3.6750    0.0000 C   0  0
   -1.4940   -3.1900    0.0000 N   0  0
   -2.2480   -3.5260    0.0000 C   0  0
   -2.9160   -3.0410    0.0000 O   0  0
   -2.3340   -4.3460    0.0000 N   0  0
   -1.6670   -4.8310    0.0000 C   0  0
   -1.7530   -5.6520    0.0000 O   0  0
   -0.9130   -4.4960    0.0000 C   0  0
   -0.2460   -4.9810    0.0000 N   0  0
    0.5080   -4.6450    0.0000 C   0  0
    1.1750   -5.1300    0.0000 C   0  0
    1.0890   -5.9500    0.0000 O   0  0
    1.9290   -4.7940    0.0000 C   0  0
    2.5960   -5.2790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 53  2  0
  3  4  2  0
  4  5  1  0
  4 50  1  0
  5  6  1  0
  5 41  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  2  0
 41 48  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02654

> <Synonyms>
6-Hydroxy-Flavin-Adenine Dinucleotide

> <Origin>
Drug

> <PreferredName>
6-Hydroxy-Flavin-Adenine Dinucleotide

> <Canonical_Smiles>
Cc1cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(O)c1C

> <MMDid>
37061

> <Molecular_Formula>
C27H33N9O16P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
801.152055

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
   -0.8930   -2.1310    0.0000 O   0  0
   -1.6080   -1.7190    0.0000 C   0  0
   -1.6080   -0.8940    0.0000 C   0  0
   -0.8930   -0.4810    0.0000 O   0  0
   -0.8930    0.3440    0.0000 C   0  0
   -0.1790    0.7560    0.0000 O   0  0
    0.5360    0.3440    0.0000 C   0  0
    0.5360   -0.4810    0.0000 C   0  0
    1.2500   -0.8940    0.0000 C   0  0
    1.9650   -0.4810    0.0000 C   0  0
    1.9650    0.3440    0.0000 C   0  0
    1.2500    0.7560    0.0000 C   0  0
    1.2500    1.5810    0.0000 N   0  0
    0.5360    1.9940    0.0000 O   0  0
    1.9650    1.9940    0.0000 O   0  0
    2.6790   -0.8940    0.0000 N   0  0
    3.3940   -0.4810    0.0000 O   0  0
    2.6790   -1.7190    0.0000 O   0  0
   -1.6080    0.7560    0.0000 C   0  0
   -1.6080    1.5810    0.0000 F   0  0
   -2.3220    0.3440    0.0000 C   0  0
   -3.0360    0.7560    0.0000 O   0  0
   -2.3220   -0.4810    0.0000 C   0  0
   -3.0360   -0.8940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 23  1  0
  4  5  1  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02658

> <Synonyms>
2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside

> <Origin>
Drug

> <PreferredName>
2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside

> <Canonical_Smiles>
OCC1OC(Oc2ccc(cc2N(=O)O)N(=O)O)C(F)C(O)C1O

> <MMDid>
37062

> <Molecular_Formula>
C12H15FN2O9

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.0761612

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   -2.4400   -1.6750    0.0000 C   0  0
   -2.1850   -0.8910    0.0000 O   0  0
   -1.3780   -0.7190    0.0000 C   0  0
   -0.8260   -1.3320    0.0000 C   0  0
   -0.0190   -1.1610    0.0000 C   0  0
    0.2360   -0.3760    0.0000 C   0  0
   -0.3160    0.2370    0.0000 C   0  0
   -1.1240    0.0650    0.0000 C   0  0
   -1.6760    0.6780    0.0000 O   0  0
   -1.4210    1.4630    0.0000 C   0  0
   -0.6360    1.7180    0.0000 C   0  0
   -0.6360    2.5430    0.0000 C   0  0
   -1.4210    2.7980    0.0000 C   0  0
   -1.9060    2.1310    0.0000 C   0  0
    1.0420   -0.2050    0.0000 C   0  0
    1.2970    0.5800    0.0000 C   0  0
    1.5940   -0.8180    0.0000 N   0  0
    2.4020   -0.6460    0.0000 O   0  0
    2.9540   -1.2590    0.0000 C   0  0
    2.6990   -2.0440    0.0000 N   0  0
    3.7600   -1.0880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02660

> <Synonyms>
Filaminast

> <Origin>
Drug

> <PreferredName>
Filaminast

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)\C(=N\OC(=O)N)\C

> <MMDid>
37063

> <Molecular_Formula>
C15H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.142308

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    1.1620   -3.9120    0.0000 N   0  0
    1.1620   -3.0870    0.0000 C   0  0
    1.8770   -2.6750    0.0000 N   0  0
    1.8770   -1.8500    0.0000 C   0  0
    1.1620   -1.4370    0.0000 N   0  0
    0.4480   -1.8500    0.0000 C   0  0
   -0.3370   -1.5950    0.0000 N   0  0
   -0.8220   -2.2620    0.0000 C   0  0
   -0.3370   -2.9300    0.0000 N   0  0
    0.4480   -2.6750    0.0000 C   0  0
   -0.5920   -0.8100    0.0000 C   0  0
   -0.1070   -0.1430    0.0000 O   0  0
   -0.5920    0.5250    0.0000 C   0  0
   -0.3370    1.3100    0.0000 C   0  0
    0.4700    1.4810    0.0000 O   0  0
    0.7250    2.2660    0.0000 P   0  0
   -0.0600    2.5210    0.0000 O   0  0
    1.5100    2.0110    0.0000 O   0  0
    0.9800    3.0500    0.0000 O   0  0
    1.7870    3.2220    0.0000 P   0  0
    1.6150    4.0290    0.0000 O   0  0
    1.9580    2.4150    0.0000 O   0  0
    2.5940    3.3930    0.0000 O   0  0
   -1.3760    0.2700    0.0000 C   0  0
   -2.1610    0.5250    0.0000 O   0  0
   -2.6460   -0.1430    0.0000 V   0  5
   -3.4340   -0.3860    0.0000 O   0  5
   -3.4340    0.1010    0.0000 O   0  3
   -2.1610   -0.8100    0.0000 O   0  0
   -1.3760   -0.5550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
M  CHG  3  26  -1  27  -1  28   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02661

> <Synonyms>
Adenosine-5'-Diphosphate-2',3'-Vanadate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Diphosphate-2',3'-Vanadate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C4O[VH2-]([OH2+])([O-])OC34

> <MMDid>
37064

> <Molecular_Formula>
C10H17N5O12P2V

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
510.9815128

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0450   -2.2940    0.0000 O   0  0
    0.7590   -1.8820    0.0000 C   0  0
    1.4740   -2.2940    0.0000 O   0  0
    0.7590   -1.0570    0.0000 C   0  0
    1.4740   -0.6440    0.0000 O   0  0
    0.0450   -0.6440    0.0000 N   0  0
    0.0450    0.1800    0.0000 C   0  0
    0.7590    0.5930    0.0000 C   0  0
    0.7590    1.4180    0.0000 C   0  0
    0.0450    1.8300    0.0000 C   0  0
    0.0450    2.6560    0.0000 I   0  0
   -0.6700    1.4180    0.0000 C   0  0
   -0.6700    0.5930    0.0000 C   0  0
   -1.3840    0.1800    0.0000 C   0  0
   -1.3840   -0.6440    0.0000 O   0  0
   -2.0990    0.5930    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02662

> <Synonyms>
Novo Nordisk a/S Compound

> <Origin>
Drug

> <PreferredName>
Novo Nordisk a/S Compound

> <Canonical_Smiles>
OC(=O)C(=O)Nc1ccc(I)cc1C(=O)O

> <MMDid>
37065

> <Molecular_Formula>
C9H6INO5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.929067

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    1.9330   -0.1640    0.0000 C   0  0
    1.1760   -0.4920    0.0000 C   0  0
    0.5140    0.0000    0.0000 C   0  0
   -0.2430   -0.3280    0.0000 C   0  0
   -0.9060    0.1640    0.0000 B   0  0
   -0.8110    0.9840    0.0000 O   0  0
   -1.6630   -0.1640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02664

> <Synonyms>
1-Butane Boronic Acid

> <Origin>
Drug

> <PreferredName>
1-Butane Boronic Acid

> <Canonical_Smiles>
CCCCB(O)O

> <MMDid>
37066

> <Molecular_Formula>
C4H11BO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.088842

$$$$

  SciTegic01210910592D

 10 11  0  0  1  0            999 V2000
   -1.8090   -1.1050    0.0000 N   0  3
   -0.9840   -1.1050    0.0000 C   0  0
   -0.2700   -1.5170    0.0000 C   0  0
   -0.2700   -0.6920    0.0000 C   0  0
    0.1430    0.0220    0.0000 C   0  0
    0.9680    0.0220    0.0000 C   0  0
    1.3800    0.7370    0.0000 C   0  0
    0.9680    1.4510    0.0000 C   0  0
    0.1430    1.4510    0.0000 C   0  0
   -0.2700    0.7370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02665

> <Synonyms>
Trans-2-Phenylcyclopropylamine

> <Origin>
Drug

> <PreferredName>
Trans-2-Phenylcyclopropylamine

> <Canonical_Smiles>
[NH3+]C1CC1c2ccccc2

> <MMDid>
37067

> <Molecular_Formula>
C9H12N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
134.097523

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   -2.7710   -4.3450    0.0000 O   0  0
   -2.5160   -3.5600    0.0000 C   0  0
   -1.7090   -3.3890    0.0000 N   0  0
   -1.1570   -4.0020    0.0000 O   0  0
   -1.4540   -2.6040    0.0000 C   0  0
   -0.6470   -2.4330    0.0000 C   0  0
   -0.3920   -1.6480    0.0000 C   0  0
    0.4150   -1.4760    0.0000 C   0  0
    0.6700   -0.6920    0.0000 N   0  0
    1.4540   -0.4370    0.0000 C   0  0
    2.1220   -0.9220    0.0000 O   0  0
    1.4540    0.3880    0.0000 N   0  0
    0.6700    0.6430    0.0000 C   0  0
    1.1550    1.3100    0.0000 O   0  0
    0.6700    1.9780    0.0000 C   0  0
    0.9250    2.7620    0.0000 C   0  0
    1.7320    2.9340    0.0000 O   0  0
    1.9870    3.7190    0.0000 P   0  0
    1.2020    3.9740    0.0000 O   0  0
    2.7710    3.4640    0.0000 O   0  0
    2.2420    4.5030    0.0000 O   0  0
   -0.1150    1.7230    0.0000 C   0  0
   -0.7820    2.2080    0.0000 O   0  0
   -0.1150    0.8980    0.0000 C   0  0
   -0.7820    0.4130    0.0000 O   0  0
    0.1850   -0.0240    0.0000 C   0  0
   -0.6400   -0.0240    0.0000 O   0  0
   -2.0060   -1.9910    0.0000 C   0  0
   -1.7510   -1.2060    0.0000 O   0  0
   -2.8130   -2.1630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 26  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 15 22  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  2  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02666
DB04460

> <Synonyms>
(C8-R)-Hydantocidin 5'-Phosphate
(C8-S)-Hydantocidin 5'-Phosphate

> <Origin>
Drug
Drug

> <PreferredName>
(C8-R)-Hydantocidin 5'-Phosphate

> <Canonical_Smiles>
OCN(O)C(CCCN1C(=O)NC2(OC(COP(=O)(O)O)C(O)C2O)C1=O)C(=O)O

> <MMDid>
37068

> <Molecular_Formula>
C13H22N3O13P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.089029

$$$$

  SciTegic01210910592D

 91101  0  0  1  0            999 V2000
    1.3450   -7.7560    0.0000 C   0  0
    0.6310   -8.1680    0.0000 O   0  0
   -0.0830   -7.7550    0.0000 C   0  0
   -0.0830   -6.9300    0.0000 C   0  0
   -0.7970   -6.5180    0.0000 C   0  0
   -1.5120   -6.9310    0.0000 C   0  0
   -2.2950   -6.6790    0.0000 N   0  0
   -2.7820   -7.3430    0.0000 C   0  0
   -2.2970   -8.0110    0.0000 N   0  0
   -1.5120   -7.7560    0.0000 C   0  0
   -0.7980   -8.1680    0.0000 C   0  0
   -2.5580   -5.9120    0.0000 C   0  0
   -2.0560   -5.2610    0.0000 O   0  0
   -2.5230   -4.5880    0.0000 C   0  0
   -2.1520   -3.8630    0.0000 C   0  0
   -1.3850   -3.5950    0.0000 O   0  0
   -3.3210   -4.8140    0.0000 C   0  0
   -4.0230   -4.3440    0.0000 O   0  0
   -4.0260   -3.4960    0.0000 P   0  0
   -4.8530   -3.4160    0.0000 O   0  0
   -3.2050   -3.5630    0.0000 O   0  5
   -3.8650   -2.6640    0.0000 O   0  0
   -3.1040   -2.3310    0.0000 C   0  0
   -2.3240   -2.6080    0.0000 C   0  0
   -3.0200   -1.5160    0.0000 C   0  0
   -2.2310   -1.2880    0.0000 N   0  0
   -2.1980   -0.4720    0.0000 C   0  0
   -3.0050   -0.2560    0.0000 O   0  0
   -1.3830   -0.2910    0.0000 C   0  0
   -1.1320    0.4960    0.0000 C   0  0
   -0.5730    1.1020    0.0000 C   0  0
   -1.3750    1.2800    0.0000 C   0  0
    0.1330    0.7260    0.0000 C   0  0
    0.0970   -0.1600    0.0000 C   0  0
    0.6790   -0.8540    0.0000 C   0  0
    1.5730   -0.8830    0.0000 N   0  0
    1.0140   -1.6300    0.0000 O   0  0
    0.7540    1.3720    0.0000 C   0  0
    0.4330    2.0100    0.0000 N   0  3
   -0.4310    1.8220    0.0000 C   0  0
   -0.9430    2.3280    0.0000 C   0  0
   -1.7710    2.7520    0.0000 C   0  0
   -0.7030    2.8530    0.0000 C   0  0
    0.0650    3.2500    0.0000 N   0  3
   -0.1840    3.9810    0.0000 C   0  0
    0.4060    4.5660    0.0000 C   0  0
    1.1660    4.3900    0.0000 C   0  0
    1.4500    3.6180    0.0000 N   0  3
    2.3050    3.7240    0.0000 C   0  0
    2.8070    3.0660    0.0000 C   0  0
    3.5900    2.6320    0.0000 C   0  0
    2.5300    2.3660    0.0000 C   0  0
    1.7040    2.2440    0.0000 N   0  3
    1.5990    1.5120    0.0000 C   0  0
    1.2040    0.9560    0.0000 C   0  0
    2.3470    1.0560    0.0000 C   0  0
    2.9950    0.5020    0.0000 C   0  0
    2.3180    0.1790    0.0000 C   0  0
    1.5840    0.3570    0.0000 C   0  0
    1.1290   -0.2490    0.0000 N   0  0
    0.7740    0.3980    0.0000 O   0  0
    2.9270    1.6230    0.0000 C   0  0
    3.7400    1.3380    0.0000 C   0  0
    4.0500    0.5510    0.0000 C   0  0
    4.8420    0.3430    0.0000 C   0  0
    5.3570    0.9840    0.0000 N   0  0
    5.0510   -0.4520    0.0000 O   0  0
    0.9180    2.8140    0.0000 Co  0  0
    2.4710    4.5570    0.0000 C   0  0
    2.7370    5.3720    0.0000 C   0  0
    3.3080    4.7130    0.0000 C   0  0
    4.0910    4.4620    0.0000 C   0  0
    3.8590    3.6830    0.0000 N   0  0
    4.8960    4.6160    0.0000 O   0  0
    1.7380    4.9320    0.0000 C   0  0
    1.5420    5.7030    0.0000 C   0  0
    2.1060    6.2990    0.0000 C   0  0
    1.9760    7.1060    0.0000 C   0  0
    1.1820    7.3200    0.0000 N   0  0
    2.6010    7.6400    0.0000 O   0  0
   -1.0920    3.9150    0.0000 C   0  0
   -1.9540    3.8250    0.0000 C   0  0
   -1.2550    4.7040    0.0000 C   0  0
   -1.2700    3.0950    0.0000 C   0  0
   -1.5620    2.1620    0.0000 C   0  0
   -2.3520    1.9390    0.0000 C   0  0
   -2.8090    1.2740    0.0000 C   0  0
   -2.2800    0.6700    0.0000 N   0  0
   -3.6040    1.1020    0.0000 O   0  0
   -3.3370   -5.6400    0.0000 C   0  0
   -4.0060   -6.1210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 90  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 90  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 40  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  2  0
 38 54  1  0
 39 40  1  0
 39 68  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 84  1  0
 44 45  1  0
 44 68  1  0
 45 46  2  0
 45 81  1  0
 46 47  1  0
 47 48  2  0
 47 75  1  0
 48 49  1  0
 48 68  1  0
 49 50  2  0
 49 69  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 62  1  0
 53 54  1  0
 53 68  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 56 62  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 69 70  1  0
 69 71  1  0
 69 75  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 81 82  1  0
 81 83  1  0
 81 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 87 89  2  0
 90 91  1  0
M  CHG  5  21  -1  39   1  44   1  48   1  53   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02667

> <Synonyms>
Factor IIIm

> <Origin>
Drug

> <PreferredName>
Factor IIIm

> <Canonical_Smiles>
COc1ccc2c(c1)ncn2C3OC(CO)C(OP(=O)([O-])OC(C)CNC(=O)CCC4(C)C(CC(=O)N)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C(=C(C)C%11=[N+]([Co]68%10)C5(C)C(C)(CC(=O)N)C%11CCC(=O)N)C(C)(CC(=O)N)C9CCC(=O)N)C(C)(C)C7CCC(
=O)N)C3O

> <MMDid>
37069

> <Molecular_Formula>
C61H85CoN13O15P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1329.5374212

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
   -2.6680   -2.9230    0.0000 C   0  0
   -1.8520   -2.8490    0.0000 C   0  0
   -1.3070   -3.4560    0.0000 C   0  0
   -0.5140   -3.2980    0.0000 C   0  0
   -0.2510   -2.5230    0.0000 C   0  0
   -0.8310   -1.8960    0.0000 C   0  0
   -1.5990   -2.0440    0.0000 C   0  0
   -2.1430   -1.4120    0.0000 C   0  0
   -1.9470   -0.5960    0.0000 N   0  0
   -2.4410    0.0850    0.0000 C   0  0
   -3.1970   -0.2410    0.0000 O   0  0
   -2.2020    0.8890    0.0000 C   0  0
   -1.4360    1.1620    0.0000 N   0  0
   -1.4300    1.9740    0.0000 C   0  0
   -2.2100    2.2300    0.0000 S   0  0
   -2.7090    1.5550    0.0000 C   0  0
   -3.3930    1.0200    0.0000 C   0  0
   -3.3570    2.0900    0.0000 C   0  0
   -0.7120    0.8010    0.0000 C   0  0
   -1.2250    0.1620    0.0000 O   0  0
    0.0290    1.0980    0.0000 C   0  0
    0.1590    1.9030    0.0000 O   0  0
    0.7850    0.7630    0.0000 C   0  0
    1.2340    0.0300    0.0000 C   0  0
    0.4980   -0.2140    0.0000 C   0  0
   -0.2520   -0.2430    0.0000 C   0  0
   -0.6300   -0.9830    0.0000 C   0  0
   -0.1660   -1.6720    0.0000 C   0  0
    0.6340   -1.6510    0.0000 C   0  0
    0.9900   -0.9110    0.0000 C   0  0
    1.6030    0.9090    0.0000 N   0  0
    2.1740    0.2980    0.0000 C   0  0
    2.2950   -0.5250    0.0000 O   0  0
    2.9050    0.6490    0.0000 C   0  0
    3.5690    0.1620    0.0000 C   0  0
    4.3240    0.4970    0.0000 C   0  0
    4.4100    1.3170    0.0000 C   0  0
    3.7420    1.8020    0.0000 C   0  0
    3.8200    2.6230    0.0000 O   0  0
    2.9860    1.4670    0.0000 C   0  0
    2.3140    1.9480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02668

> <Synonyms>
Je-2147, Ag1776, Kni-764

> <Origin>
Drug

> <PreferredName>
Je-2147, Ag1776, Kni-764

> <Canonical_Smiles>
Cc1ccccc1CNC(=O)C2N(CSC2(C)C)C(=O)C(O)C(Cc3ccccc3)NC(=O)c4cccc(O)c4C

> <MMDid>
37070

> <Molecular_Formula>
C32H37N3O5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.245393

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    1.1130   -2.6480    0.0000 O   0  0
    1.9200   -2.4770    0.0000 C   0  0
    2.4720   -3.0900    0.0000 O   0  0
    2.1750   -1.6920    0.0000 C   0  0
    2.9590   -1.4370    0.0000 C   0  0
    2.9590   -0.6120    0.0000 C   0  0
    2.1750   -0.3570    0.0000 C   0  0
    1.6900   -1.0250    0.0000 N   0  0
    0.8650   -1.0250    0.0000 C   0  0
    0.4520   -1.7390    0.0000 O   0  0
    0.4520   -0.3100    0.0000 C   0  0
   -0.3730   -0.3100    0.0000 N   0  0
   -0.7850    0.4040    0.0000 C   0  0
   -0.3730    1.1190    0.0000 O   0  0
   -1.6100    0.4040    0.0000 C   0  0
   -2.0230   -0.3100    0.0000 S   0  0
   -2.0230    1.1190    0.0000 C   0  0
   -2.8480    1.1190    0.0000 C   0  0
   -3.2600    1.8330    0.0000 C   0  0
   -4.0850    1.8330    0.0000 C   0  0
   -4.4980    1.1190    0.0000 C   0  0
   -4.0850    0.4040    0.0000 C   0  0
   -3.2600    0.4040    0.0000 C   0  0
    1.9200    0.4280    0.0000 C   0  0
    2.4720    1.0410    0.0000 C   0  0
    2.2170    1.8250    0.0000 C   0  0
    1.4100    1.9970    0.0000 C   0  0
    0.8580    1.3840    0.0000 C   0  0
    1.1130    0.5990    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 24  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02669

> <Synonyms>
RB106

> <Origin>
Drug

> <PreferredName>
RB106

> <Canonical_Smiles>
OC(=O)C1CCC(N1C(=O)CNC(=O)C(S)Cc2ccccc2)c3ccccc3

> <MMDid>
37071

> <Molecular_Formula>
C22H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.145679

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.6500   -2.0250    0.0000 O   0  0
   -0.0650   -1.6120    0.0000 C   0  0
   -0.0650   -0.7880    0.0000 C   0  0
    0.6500   -0.3750    0.0000 C   0  0
    0.6500    0.4500    0.0000 C   0  0
    1.3640    0.8620    0.0000 O   0  0
   -0.0650    0.8620    0.0000 C   0  0
   -0.0650    1.6880    0.0000 O   0  0
   -0.7790    0.4500    0.0000 C   0  0
   -1.4940    0.8620    0.0000 O   0  0
   -0.7790   -0.3750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02670

> <Synonyms>
4-Deoxy-Alpha-D-Glucose

> <Origin>
Drug

> <PreferredName>
4-Deoxy-Alpha-D-Glucose

> <Canonical_Smiles>
OCC1CC(O)C(O)C(O)O1

> <MMDid>
37072

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 C   0  0
   -0.4470    0.0000    0.0000 N   0  0
    0.0380   -0.6670    0.0000 C   0  0
    0.8220   -0.4120    0.0000 C   0  0
    0.8220    0.4120    0.0000 N   0  3
    0.0380    0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02671

> <Synonyms>
1-Methylimidazole

> <Origin>
Drug

> <PreferredName>
1-Methylimidazole

> <Canonical_Smiles>
Cn1cc[nH+]c1

> <MMDid>
37073

> <Molecular_Formula>
C4H7N2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
83.061472

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
   -0.1250   -0.8640    0.0000 C   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 O   0  0
    0.3430    0.4860    0.0000 C   0  0
    1.1230    0.2160    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02672

> <Synonyms>
Chloroacetone

> <Origin>
Drug

> <PreferredName>
Chloroacetone

> <Canonical_Smiles>
CC(=O)CCl

> <MMDid>
37074

> <Molecular_Formula>
C3H5ClO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.00289271

$$$$

  SciTegic01210910592D

 39 44  0  0  1  0            999 V2000
    5.1420    1.5950    0.0000 C   0  0
    5.0510    0.7660    0.0000 O   0  0
    4.2980    0.3580    0.0000 C   0  0
    3.6840    0.9040    0.0000 C   0  0
    2.8990    0.6470    0.0000 C   0  0
    2.7280   -0.1650    0.0000 C   0  0
    1.9220   -0.2700    0.0000 C   0  0
    1.4980   -0.9600    0.0000 N   0  3
    0.7080   -1.1030    0.0000 C   0  0
    0.3760   -0.3770    0.0000 C   0  0
   -0.4450   -0.3880    0.0000 C   0  0
   -0.8550    0.3270    0.0000 C   0  0
   -1.6800    0.3260    0.0000 C   0  0
   -2.0920    1.0400    0.0000 C   0  0
   -2.9170    1.0400    0.0000 C   0  0
   -3.3290    1.7550    0.0000 C   0  0
   -4.1540    1.7550    0.0000 N   0  0
   -4.6390    2.4220    0.0000 C   0  0
   -4.3840    3.2070    0.0000 O   0  0
   -5.4240    2.1680    0.0000 C   0  0
   -6.1380    2.5800    0.0000 C   0  0
   -6.8530    2.1680    0.0000 C   0  0
   -6.8530    1.3420    0.0000 C   0  0
   -6.1380    0.9300    0.0000 C   0  0
   -5.4240    1.3420    0.0000 C   0  0
   -4.6390    1.0880    0.0000 C   0  0
   -4.3840    0.3030    0.0000 O   0  0
    1.7710   -1.7380    0.0000 C   0  0
    2.4900   -1.9820    0.0000 C   0  0
    3.2970   -1.6040    0.0000 C   0  0
    2.8400   -2.4170    0.0000 C   0  0
    3.1410   -3.1260    0.0000 C   0  0
    3.9510   -3.2110    0.0000 C   0  0
    3.9600   -4.0360    0.0000 O   0  0
    4.4490   -2.5580    0.0000 C   0  0
    4.1250   -1.7960    0.0000 C   0  0
    4.5880   -1.1180    0.0000 O   0  0
    4.1080   -0.4710    0.0000 C   0  0
    3.3240   -0.7420    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 38  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 39  2  0
  7  8  2  0
  8  9  1  0
  8 28  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 36  1  0
 30 39  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  CHG  1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02673

> <Synonyms>
(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium

> <Origin>
Drug

> <PreferredName>
(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium

> <Canonical_Smiles>
COc1ccc2C=[N+](CCCCCCCCN3C(=O)c4ccccc4C3=O)CCC56C=CC(O)CC5Oc1c26

> <MMDid>
37075

> <Molecular_Formula>
C32H37N2O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
529.270797

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
    2.6320   -1.0740    0.0000 O   0  0
    2.0800   -1.6870    0.0000 C   0  0
    2.3350   -2.4710    0.0000 O   0  0
    1.2730   -1.5150    0.0000 C   0  0
    1.0180   -0.7310    0.0000 C   0  0
    0.2110   -0.5590    0.0000 C   0  0
   -0.0440    0.2260    0.0000 C   0  0
    0.4410    0.8930    0.0000 S   0  0
   -0.0440    1.5600    0.0000 C   0  0
   -0.8280    1.3060    0.0000 C   0  0
   -1.6130    1.5600    0.0000 N   0  0
   -2.0980    0.8930    0.0000 C   0  0
   -2.9230    0.8930    0.0000 O   0  0
   -1.6130    0.2260    0.0000 N   0  0
   -0.8280    0.4800    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02674

> <Synonyms>
4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid

> <Origin>
Drug

> <PreferredName>
4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid

> <Canonical_Smiles>
OC(=O)CCCC1SCC2NC(=O)NC12

> <MMDid>
37076

> <Molecular_Formula>
C9H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.072514

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -1.3450   -4.3190    0.0000 N   0  0
   -0.6300   -3.9070    0.0000 C   0  0
    0.0840   -4.3190    0.0000 C   0  0
    0.7980   -3.9070    0.0000 O   0  0
    0.0840   -5.1440    0.0000 O   0  0
   -0.6300   -3.0820    0.0000 C   0  0
    0.0840   -2.6690    0.0000 C   0  0
    0.0840   -1.8440    0.0000 C   0  0
   -0.6300   -1.4320    0.0000 C   0  0
   -0.6300   -0.6070    0.0000 O   0  0
    0.0840   -0.1940    0.0000 C   0  0
    0.7980   -0.6070    0.0000 O   0  0
    1.5130   -0.1940    0.0000 C   0  0
    2.2280   -0.6070    0.0000 C   0  0
    2.2280   -1.4320    0.0000 O   0  0
    1.5130    0.6310    0.0000 C   0  0
    2.2280    1.0430    0.0000 O   0  0
    0.7980    1.0430    0.0000 C   0  0
    0.7980    1.8680    0.0000 O   0  0
    0.0840    0.6310    0.0000 C   0  0
   -0.6300    1.0430    0.0000 O   0  0
   -0.6300    1.8680    0.0000 C   0  0
    0.0840    2.2810    0.0000 O   0  0
    0.0840    3.1060    0.0000 C   0  0
    0.7980    3.5180    0.0000 C   0  0
    1.5130    3.1060    0.0000 O   0  0
   -0.6300    3.5180    0.0000 C   0  0
   -0.6300    4.3430    0.0000 O   0  0
   -1.3450    3.1060    0.0000 C   0  0
   -2.0590    3.5180    0.0000 O   0  0
   -1.3450    2.2810    0.0000 C   0  0
   -2.0590    1.8680    0.0000 O   0  0
   -1.3450   -1.8440    0.0000 C   0  0
   -1.3450   -2.6690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 34  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 33  2  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 31  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02675

> <Synonyms>
(4-Hydroxymaltosephenyl)Glycine

> <Origin>
Drug

> <PreferredName>
(4-Hydroxymaltosephenyl)Glycine

> <Canonical_Smiles>
NC(C(=O)O)c1ccc(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)cc1

> <MMDid>
37077

> <Molecular_Formula>
C20H29NO13

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.163894

$$$$

  SciTegic01210910592D

 19 18  0  0  0  0            999 V2000
   -3.0650   -0.2240    0.0000 O   0  0
   -2.8180    0.5630    0.0000 C   0  0
   -2.0130    0.7440    0.0000 C   0  0
   -2.1940    1.5490    0.0000 C   0  0
   -1.5860    2.1070    0.0000 O   0  0
   -1.8330   -0.0610    0.0000 C   0  0
   -2.4400   -0.6200    0.0000 O   0  0
   -1.2080    0.9240    0.0000 N   0  0
   -0.6500    0.3170    0.0000 C   0  0
    0.1560    0.4970    0.0000 C   0  0
    0.7140   -0.1100    0.0000 C   0  0
    1.5190    0.0710    0.0000 N   0  0
    2.0780   -0.5360    0.0000 C   0  0
    2.6850    0.0220    0.0000 C   0  0
    3.4720   -0.2240    0.0000 O   0  0
    1.4710   -1.0950    0.0000 C   0  0
    0.6840   -0.8490    0.0000 O   0  0
    2.6370   -1.1440    0.0000 C   0  0
    2.3900   -1.9310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  3  8  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 13 18  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02676

> <Synonyms>
2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol

> <Origin>
Drug

> <PreferredName>
2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol

> <Canonical_Smiles>
OCC(CO)(CO)NCCCNC(CO)(CO)CO

> <MMDid>
37078

> <Molecular_Formula>
C11H26N2O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.179088

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    1.0050    1.8130    0.0000 C   0  0
    1.4170    1.0990    0.0000 C   0  0
    2.1320    1.5120    0.0000 O   0  0
    1.4170    0.2740    0.0000 N   0  0
    0.7030   -0.1380    0.0000 C   0  0
   -0.0120    0.2740    0.0000 C   0  0
   -0.0120    1.0990    0.0000 C   0  0
    0.7030    1.5120    0.0000 C   0  0
    0.7030    2.3360    0.0000 C   0  0
   -0.0120    2.7490    0.0000 C   0  0
   -0.7260    2.3360    0.0000 C   0  0
   -1.4410    2.7490    0.0000 C   0  0
   -2.1550    2.3360    0.0000 C   0  0
   -2.1550    1.5120    0.0000 C   0  0
   -1.4410    1.0990    0.0000 C   0  0
   -0.7260    1.5120    0.0000 C   0  0
    0.7030   -0.9640    0.0000 B   0  5
    1.5280   -0.9640    0.0000 O   0  0
   -0.1220   -0.9640    0.0000 O   0  0
    0.7030   -1.7880    0.0000 O   0  0
   -0.0120   -2.2010    0.0000 C   0  0
   -0.0120   -3.0260    0.0000 C   0  0
    0.7030   -3.4380    0.0000 N   0  0
   -0.7260   -3.4380    0.0000 C   0  0
   -1.4410   -3.0260    0.0000 O   0  0
   -0.7260   -4.2640    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  CHG  1  17  -1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02677
DB03290

> <Synonyms>
D-Naphthyl-1-Acetamido Boronic Acid Alanine
L-Naphthyl-1-Acetamido Boronic Acid Alanine

> <Origin>
Drug
Drug

> <PreferredName>
D-Naphthyl-1-Acetamido Boronic Acid Alanine

> <Canonical_Smiles>
CC(=O)NC(Cc1cccc2ccccc12)[B-](O)(O)OCC(N)C(=O)O

> <MMDid>
37079

> <Molecular_Formula>
C17H22BN2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
360.160176

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.2980   -1.8220    0.0000 O   0  5
    0.4170   -1.4090    0.0000 N   0  3
    1.1310   -1.8220    0.0000 O   0  0
    0.4170   -0.5840    0.0000 C   0  0
    1.1310   -0.1720    0.0000 C   0  0
    1.1310    0.6530    0.0000 C   0  0
    0.4170    1.0660    0.0000 C   0  0
   -0.2980    0.6530    0.0000 C   0  0
   -0.2980   -0.1720    0.0000 C   0  0
   -1.0120    1.0660    0.0000 N   0  3
   -1.7270    0.6530    0.0000 O   0  5
   -1.0120    1.8910    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  4   1  -1   2   1  10   1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02680

> <Synonyms>
Dinitrophenylene

> <Origin>
Drug

> <PreferredName>
Dinitrophenylene

> <Canonical_Smiles>
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]

> <MMDid>
37080

> <Molecular_Formula>
C6H4N2O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.017108

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
    0.4860    0.6340    0.0000 O   0  3
    1.1090    0.0940    0.0000 V   0  5
    0.9540   -0.7170    0.0000 O   0  0
    0.1740   -0.9870    0.0000 V   0  5
    0.4440   -1.7660    0.0000 O   0  5
   -0.0960   -0.2070    0.0000 O   0  3
   -0.6060   -1.2570    0.0000 O   0  0
   -1.2290   -0.7170    0.0000 V   0  5
   -1.7690   -1.3400    0.0000 O   0  5
   -0.6890   -0.0930    0.0000 O   0  3
   -1.8530   -0.1770    0.0000 O   0  3
   -2.6320   -0.4470    0.0000 V   0  6
   -2.7880   -1.2570    0.0000 O   0  3
   -3.2560    0.0940    0.0000 O   0  3
   -1.6970    0.6340    0.0000 V   0  5
   -2.5070    0.7900    0.0000 O   0  5
   -0.8870    0.4780    0.0000 O   0  5
   -1.5410    1.4440    0.0000 O   0  3
    1.8890    0.3640    0.0000 O   0  3
    2.5130   -0.1770    0.0000 V   0  6
    2.3570   -0.9870    0.0000 O   0  3
    3.2920    0.0940    0.0000 O   0  3
    2.0450    1.1740    0.0000 V   0  5
    1.2350    1.3300    0.0000 O   0  5
    2.8550    1.0180    0.0000 O   0  5
    2.2010    1.9840    0.0000 O   0  3
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 20 22  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  CHG  8   1   1   2  -1   4  -1   5  -1   6   1   8  -1   9  -1  10   1
M  CHG  8  11   1  12  -2  13   1  14   1  15  -1  16  -1  17  -1  18   1
M  CHG  8  19   1  20  -2  21   1  22   1  23  -1  24  -1  25  -1  26   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02681

> <Synonyms>
Meta Vanadate

> <Origin>
Drug

> <PreferredName>
Meta Vanadate

> <Canonical_Smiles>
[OH2+][VH3-](O[VH2-]([OH2+])([O-])O[VH2-]([OH2+])([O-])[O+]([VH4-2]([OH2+])[OH2+])[VH2-]([OH2+])([O-])[O-])[O+]([VH4-2]([OH2+])[OH2+])[VH2-]([OH2+])([O-])[O-]

> <MMDid>
37081

> <Molecular_Formula>
H37O19V7

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
7

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
690.8208536

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   -0.2300   -2.6520    0.0000 O   0  0
    0.0250   -1.8680    0.0000 C   0  0
    0.8090   -1.6130    0.0000 C   0  0
    1.4770   -2.0980    0.0000 C   0  0
    2.2300   -1.7620    0.0000 O   0  0
    2.8980   -2.2470    0.0000 P   0  0
    3.3830   -1.5790    0.0000 O   0  0
    2.4130   -2.9140    0.0000 O   0  0
    3.5650   -2.7320    0.0000 O   0  0
    0.8090   -0.7880    0.0000 O   0  0
    0.0250   -0.5330    0.0000 C   0  0
   -0.4600   -1.2000    0.0000 C   0  0
   -1.2850   -1.2000    0.0000 O   0  0
   -0.2300    0.2520    0.0000 N   0  0
    0.2550    0.9190    0.0000 C   0  0
   -0.2300    1.5870    0.0000 N   0  0
   -1.0150    1.3320    0.0000 C   0  0
   -1.7290    1.7440    0.0000 C   0  0
   -1.7290    2.5690    0.0000 S   0  0
   -1.0150    2.9820    0.0000 P   0  0
   -1.4270    3.6960    0.0000 O   0  0
   -0.6020    2.2680    0.0000 O   0  0
   -0.3000    3.3940    0.0000 O   0  0
   -2.4440    1.3320    0.0000 N   0  3
   -2.4440    0.5070    0.0000 C   0  0
   -1.7290    0.0940    0.0000 N   0  0
   -1.0150    0.5070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 27  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 27  2  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  CHG  1  24   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02682
DB03146

> <Synonyms>
2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine
2-Deazo-6-Thiophosphate Guanosine-5'-Monophosphate

> <Origin>
Drug
Drug

> <PreferredName>
2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(SP(=O)(O)O)[nH+]cnc23

> <MMDid>
37082

> <Molecular_Formula>
C10H15N4O10P2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
444.998965

$$$$

  SciTegic01210910592D

 56 59  0  0  1  0            999 V2000
   -5.3580    0.2060    0.0000 C   0  0
   -4.6440   -0.2060    0.0000 N   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -3.9300    1.0310    0.0000 O   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 N   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -1.7860   -1.0310    0.0000 O   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.0720    1.0310    0.0000 O   0  0
   -1.7860    1.4440    0.0000 C   0  0
   -1.7860    2.2690    0.0000 C   0  0
   -1.0720    2.6810    0.0000 C   0  0
   -1.0720    3.5060    0.0000 C   0  0
   -1.7860    3.9190    0.0000 C   0  0
   -2.5010    3.5060    0.0000 C   0  0
   -2.5010    2.6810    0.0000 C   0  0
   -1.7860    4.7440    0.0000 C   0  0
   -1.0720    5.1560    0.0000 C   0  0
   -1.0720    5.9810    0.0000 C   0  0
   -1.7860    6.3940    0.0000 C   0  0
   -2.5010    5.9810    0.0000 N   0  0
   -2.5010    5.1560    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570   -1.0310    0.0000 O   0  0
    0.3570    0.2060    0.0000 C   0  0
    0.3570    1.0310    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    1.0720   -1.0310    0.0000 O   0  0
    1.7860   -1.4440    0.0000 C   0  0
    1.7860   -2.2690    0.0000 C   0  0
    1.0720   -2.6810    0.0000 C   0  0
    1.0720   -3.5060    0.0000 C   0  0
    1.7860   -3.9190    0.0000 C   0  0
    2.5010   -3.5060    0.0000 C   0  0
    2.5010   -2.6810    0.0000 C   0  0
    1.7860   -4.7440    0.0000 C   0  0
    1.0720   -5.1560    0.0000 C   0  0
    1.0720   -5.9810    0.0000 C   0  0
    1.7860   -6.3940    0.0000 C   0  0
    2.5010   -5.9810    0.0000 N   0  0
    2.5010   -5.1560    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.7860    1.0310    0.0000 O   0  0
    2.5010   -0.2060    0.0000 N   0  0
    3.2150    0.2060    0.0000 C   0  0
    3.2150    1.0310    0.0000 C   0  0
    2.5010    1.4440    0.0000 C   0  0
    3.9300    1.4440    0.0000 C   0  0
    3.9300   -0.2060    0.0000 C   0  0
    3.9300   -1.0310    0.0000 O   0  0
    4.6440    0.2060    0.0000 N   0  0
    5.3580   -0.2060    0.0000 C   0  0
   -3.2150   -1.0310    0.0000 C   0  0
   -2.5010   -1.4440    0.0000 C   0  0
   -3.9300   -1.4440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 54  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 24  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 43  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 37  1  0
 35 36  1  0
 37 38  1  0
 37 42  2  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 50  1  0
 47 48  1  0
 47 49  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 54 55  1  0
 54 56  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02683

> <Synonyms>
Inhibitor Bea428

> <Origin>
Drug

> <PreferredName>
Inhibitor Bea428

> <Canonical_Smiles>
CNC(=O)C(NC(=O)C(OCc1ccc(cc1)c2cccnc2)C(O)C(O)C(OCc3ccc(cc3)c4cccnc4)C(=O)NC(C(C)C)C(=O)NC)C(C)C

> <MMDid>
37083

> <Molecular_Formula>
C42H52N6O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.384664

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    3.9560   -2.4010    0.0000 N   0  0
    3.2020   -2.7360    0.0000 C   0  0
    3.1160   -3.5570    0.0000 C   0  0
    3.7830   -4.0420    0.0000 S   0  0
    2.5350   -2.2520    0.0000 C   0  0
    1.7810   -2.5870    0.0000 O   0  0
    2.6210   -1.4310    0.0000 N   0  0
    1.9540   -0.9460    0.0000 S   0  0
    2.4380   -0.2790    0.0000 O   0  0
    1.4690   -1.6140    0.0000 O   0  0
    1.2860   -0.4610    0.0000 O   0  0
    0.5320   -0.7970    0.0000 C   0  0
   -0.1350   -0.3120    0.0000 C   0  0
   -0.1350    0.5130    0.0000 O   0  0
   -0.9200    0.7680    0.0000 C   0  0
   -1.4050    0.1010    0.0000 C   0  0
   -2.2300    0.1010    0.0000 O   0  0
   -0.9200   -0.5670    0.0000 C   0  0
   -1.1750   -1.3520    0.0000 O   0  0
   -1.1750    1.5530    0.0000 N   0  0
   -0.6900    2.2200    0.0000 C   0  0
   -1.1750    2.8880    0.0000 N   0  0
   -1.9590    2.6330    0.0000 C   0  0
   -2.6740    3.0450    0.0000 C   0  0
   -2.6740    3.8700    0.0000 N   0  0
   -3.3880    2.6330    0.0000 N   0  0
   -3.3880    1.8080    0.0000 C   0  0
   -2.6740    1.3950    0.0000 N   0  0
   -1.9590    1.8080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 20 21  1  0
 20 29  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 29  2  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02684

> <Synonyms>
5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine

> <Origin>
Drug

> <PreferredName>
5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine

> <Canonical_Smiles>
NC(CS)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37084

> <Molecular_Formula>
C13H19N7O7S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.07874

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    0.8240   -2.3800    0.0000 C   0  0
    0.8240   -1.5550    0.0000 C   0  0
    1.5390   -1.1420    0.0000 C   0  0
    1.5390   -0.3170    0.0000 C   0  0
    0.8240    0.0950    0.0000 C   0  0
    0.1100   -0.3170    0.0000 C   0  0
   -0.6050    0.0950    0.0000 C   0  0
   -0.6050    0.9200    0.0000 C   0  0
    0.1100    1.3330    0.0000 N   0  0
   -1.3190    1.3330    0.0000 C   0  0
   -2.0340    0.9200    0.0000 O   0  0
   -1.3190    2.1580    0.0000 O   0  0
    0.1100   -1.1420    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02685

> <Synonyms>
3-Methylphenylalanine

> <Origin>
Drug

> <PreferredName>
3-Methylphenylalanine

> <Canonical_Smiles>
Cc1cccc(CC(N)C(=O)O)c1

> <MMDid>
37085

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
    2.9630   -7.4130    0.0000 C   0  0
    2.2480   -7.0000    0.0000 C   0  0
    2.2480   -6.1750    0.0000 C   0  0
    1.5340   -5.7630    0.0000 C   0  0
    1.5340   -4.9380    0.0000 C   0  0
    0.8200   -4.5250    0.0000 C   0  0
    0.8200   -3.7000    0.0000 C   0  0
    0.1050   -3.2880    0.0000 C   0  0
    0.1050   -2.4630    0.0000 C   0  0
   -0.6090   -2.0500    0.0000 C   0  0
   -0.6090   -1.2250    0.0000 C   0  0
   -1.3240   -0.8130    0.0000 O   0  0
   -1.3240    0.0120    0.0000 C   0  0
   -0.6090    0.4250    0.0000 O   0  0
   -0.6090    1.2500    0.0000 C   0  0
    0.1050    1.6620    0.0000 C   0  0
    0.8200    1.2500    0.0000 O   0  0
   -1.3240    1.6620    0.0000 C   0  0
   -1.3240    2.4870    0.0000 O   0  0
   -0.6090    2.9000    0.0000 C   0  0
    0.1050    2.4870    0.0000 O   0  0
    0.8200    2.9000    0.0000 C   0  0
    1.5340    2.4870    0.0000 C   0  0
    1.5340    1.6620    0.0000 O   0  0
    0.8200    3.7250    0.0000 C   0  0
    1.5340    4.1370    0.0000 O   0  0
    0.1050    4.1370    0.0000 C   0  0
    0.1050    4.9620    0.0000 O   0  0
   -0.6090    3.7250    0.0000 C   0  0
   -1.3240    4.1370    0.0000 O   0  0
   -2.0380    1.2500    0.0000 C   0  0
   -2.7530    1.6620    0.0000 O   0  0
   -2.0380    0.4250    0.0000 C   0  0
   -2.7530    0.0120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 31  1  0
 19 20  1  0
 20 21  1  0
 20 29  1  0
 21 22  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02686

> <Synonyms>
Undecyl-Beta-D-Maltopyranoside

> <Origin>
Drug

> <PreferredName>
Undecyl-Beta-D-Maltopyranoside

> <Canonical_Smiles>
CCCCCCCCCCCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <MMDid>
37086

> <Molecular_Formula>
C23H44O11

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.288365

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    1.6270    0.8870    0.0000 N   0  0
    1.5100    0.0710    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    0.0950    0.2750    0.0000 S   0  0
   -0.6710   -0.0310    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -2.0850    0.1730    0.0000 S   0  0
   -1.7790   -0.5930    0.0000 N   0  0
   -2.3910    0.9390    0.0000 O   0  0
   -2.8510   -0.1340    0.0000 O   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02689

> <Synonyms>
S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine

> <Origin>
Drug

> <PreferredName>
S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine

> <Canonical_Smiles>
NC(CSCCS(=O)(=O)N)C(=O)O

> <MMDid>
37087

> <Molecular_Formula>
C5H12N2O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.02385

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    1.9780    0.7620    0.0000 C   0  0
    1.2640    0.3490    0.0000 C   0  0
    0.5500    0.7620    0.0000 N   0  0
   -0.1650    0.3490    0.0000 C   0  0
   -0.8790    0.7620    0.0000 C   0  0
   -0.8790    1.5860    0.0000 O   0  0
   -1.5940    0.3490    0.0000 C   0  0
   -1.5940   -0.4760    0.0000 C   0  0
   -0.8790   -0.8880    0.0000 C   0  0
   -0.1650   -0.4760    0.0000 C   0  0
    0.5500   -0.8880    0.0000 C   0  0
    0.5500   -1.7140    0.0000 O   0  0
    1.2640   -0.4760    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02690

> <Synonyms>
NU1025

> <Origin>
Drug

> <PreferredName>
NU1025

> <Canonical_Smiles>
CC1=Nc2c(O)cccc2C(=O)N1

> <MMDid>
37088

> <Molecular_Formula>
C9H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.058578

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    0.3670   -1.4480    0.0000 C   0  0
    0.9190   -0.8350    0.0000 C   0  0
    1.7260   -1.0060    0.0000 C   0  0
    1.9810   -1.7910    0.0000 C   0  0
    2.7880   -1.9630    0.0000 C   0  0
    3.3400   -1.3500    0.0000 O   0  0
    3.0430   -2.7470    0.0000 N   0  0
    3.8500   -2.9190    0.0000 C   0  0
    4.1050   -3.7030    0.0000 C   0  0
    3.5530   -4.3160    0.0000 O   0  0
    4.9120   -3.8750    0.0000 O   0  0
    0.6640   -0.0500    0.0000 C   0  0
    1.1490    0.6170    0.0000 C   0  0
    0.6640    1.2850    0.0000 C   0  0
   -0.1200    1.0300    0.0000 C   0  0
   -0.8350    1.4420    0.0000 C   0  0
   -0.8350    2.2670    0.0000 C   0  0
   -0.1200    2.6800    0.0000 O   0  0
   -1.5490    2.6800    0.0000 C   0  0
   -2.2640    2.2670    0.0000 C   0  0
   -2.9780    2.6800    0.0000 C   0  0
   -3.6920    2.2670    0.0000 C   0  0
   -4.4070    2.6800    0.0000 O   0  0
   -3.6920    1.4420    0.0000 C   0  0
   -2.9780    1.0300    0.0000 C   0  0
   -2.2640    1.4420    0.0000 C   0  0
   -2.2640    0.6170    0.0000 C   0  0
   -1.5490    1.0300    0.0000 C   0  0
   -1.5490    0.2050    0.0000 C   0  0
   -0.8350   -0.2080    0.0000 C   0  0
   -0.8350   -1.0330    0.0000 O   0  0
   -0.1200    0.2050    0.0000 C   0  0
   -0.1790   -0.6180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 12 32  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 32  1  0
 16 17  1  0
 16 28  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02691

> <Synonyms>
N-Cholylglycine

> <Origin>
Drug

> <PreferredName>
N-Cholylglycine

> <Canonical_Smiles>
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
37089

> <Molecular_Formula>
C26H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.309039

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    3.6940   -3.2630    0.0000 C   0  0
    2.8740   -3.1770    0.0000 C   0  0
    2.0530   -3.0910    0.0000 C   0  0
    2.7870   -3.9970    0.0000 C   0  0
    2.0340   -4.3330    0.0000 O   0  0
    2.9600   -2.3560    0.0000 C   0  0
    3.7140   -2.0210    0.0000 O   0  0
    2.2920   -1.8720    0.0000 C   0  0
    1.5390   -2.2070    0.0000 O   0  0
    2.3790   -1.0510    0.0000 O   0  0
    1.7110   -0.5660    0.0000 P   0  0
    2.1960    0.1010    0.0000 O   0  0
    1.2260   -1.2340    0.0000 O   0  0
    1.0440   -0.0810    0.0000 O   0  0
    0.2900   -0.4170    0.0000 C   0  0
   -0.3770    0.0680    0.0000 C   0  0
   -0.3770    0.8930    0.0000 O   0  0
   -1.1620    1.1480    0.0000 C   0  0
   -1.6470    0.4810    0.0000 C   0  0
   -2.4720    0.4810    0.0000 O   0  0
   -1.1620   -0.1870    0.0000 C   0  0
   -1.4170   -0.9710    0.0000 O   0  0
   -1.4170    1.9330    0.0000 N   0  0
   -0.9320    2.6000    0.0000 C   0  0
   -1.4170    3.2680    0.0000 N   0  0
   -2.2020    3.0130    0.0000 C   0  0
   -2.9160    3.4250    0.0000 C   0  0
   -2.9160    4.2500    0.0000 N   0  0
   -3.6300    3.0130    0.0000 N   0  0
   -3.6300    2.1880    0.0000 C   0  0
   -2.9160    1.7750    0.0000 N   0  0
   -2.2020    2.1880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 23 32  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 32  2  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02694

> <Synonyms>
Pantoyl Adenylate

> <Origin>
Drug

> <PreferredName>
Pantoyl Adenylate

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)OP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37090

> <Molecular_Formula>
C16H24N5O10P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.126082

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
    1.7230   -3.6150    0.0000 C   0  0
    1.0090   -3.2030    0.0000 C   0  0
    1.0090   -2.3780    0.0000 C   0  0
    0.2940   -1.9650    0.0000 C   0  0
    0.2940   -1.1400    0.0000 C   0  0
   -0.4200   -0.7280    0.0000 O   0  0
   -0.4200    0.0970    0.0000 C   0  0
    0.2940    0.5100    0.0000 O   0  0
    0.2940    1.3350    0.0000 C   0  0
    1.0090    1.7470    0.0000 C   0  0
    1.7230    1.3350    0.0000 O   0  0
   -0.4200    1.7470    0.0000 C   0  0
   -0.4200    2.5720    0.0000 O   0  0
   -1.1350    1.3350    0.0000 C   0  0
   -1.8490    1.7470    0.0000 O   0  0
   -1.1350    0.5100    0.0000 C   0  0
   -1.8490    0.0970    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02695

> <Synonyms>
O1-Pentyl-Mannose

> <Origin>
Drug

> <PreferredName>
O1-Pentyl-Mannose

> <Canonical_Smiles>
CCCCCOC1OC(CO)C(O)C(O)C1O

> <MMDid>
37091

> <Molecular_Formula>
C11H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.14164

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
   -5.8330   -0.8820    0.0000 N   0  0
   -5.2810   -1.4950    0.0000 C   0  0
   -4.4740   -1.3240    0.0000 C   0  0
   -3.9220   -1.9370    0.0000 C   0  0
   -3.1150   -1.7650    0.0000 C   0  0
   -2.5630   -2.3780    0.0000 C   0  0
   -1.7560   -2.2070    0.0000 C   0  0
   -1.2040   -2.8200    0.0000 O   0  0
   -0.3970   -2.6490    0.0000 P   0  0
   -0.2250   -3.4560    0.0000 O   0  0
   -0.5680   -1.8420    0.0000 O   0  0
    0.4100   -2.4770    0.0000 O   0  0
    0.6650   -1.6920    0.0000 P   0  0
    1.4500   -1.9470    0.0000 O   0  0
   -0.1200   -1.4380    0.0000 O   0  0
    0.9200   -0.9080    0.0000 O   0  0
    0.3680   -0.2950    0.0000 C   0  0
    0.6230    0.4900    0.0000 C   0  0
    1.4070    0.7450    0.0000 O   0  0
    1.4070    1.5700    0.0000 C   0  0
    0.6230    1.8250    0.0000 C   0  0
    0.3680    2.6090    0.0000 O   0  0
    0.1380    1.1570    0.0000 C   0  0
   -0.6870    1.1570    0.0000 O   0  0
    2.0750    2.0550    0.0000 N   0  0
    2.8290    1.7190    0.0000 C   0  0
    3.4960    2.2040    0.0000 C   0  0
    3.4100    3.0250    0.0000 C   0  0
    4.0770    3.5100    0.0000 O   0  0
    2.6560    3.3600    0.0000 N   0  0
    1.9890    2.8750    0.0000 C   0  0
    1.2350    3.2110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 26  1  0
 25 31  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02696

> <Synonyms>
6-Aminohexyl-Uridine-C1,5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
6-Aminohexyl-Uridine-C1,5'-Diphosphate

> <Canonical_Smiles>
NCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O

> <MMDid>
37092

> <Molecular_Formula>
C15H27N3O12P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
503.107001

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.8410   -1.0200    0.0000 C   0  0
   -0.9360   -0.2000    0.0000 C   0  0
   -1.6930    0.1280    0.0000 C   0  0
   -0.2730    0.2910    0.0000 C   0  0
   -0.3680    1.1110    0.0000 N   0  0
    0.4840   -0.0360    0.0000 C   0  0
    0.5780   -0.8560    0.0000 O   0  0
    1.1460    0.4550    0.0000 N   0  0
    1.9030    0.1280    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02697

> <Synonyms>
Hydroxyaminovaline

> <Origin>
Drug

> <PreferredName>
Hydroxyaminovaline

> <Canonical_Smiles>
CC(C)C(N)C(=O)NO

> <MMDid>
37093

> <Molecular_Formula>
C5H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.089878

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.9290   -2.6260    0.0000 O   0  0
    1.6430   -2.2140    0.0000 C   0  0
    2.3580   -2.6260    0.0000 O   0  0
    1.6430   -1.3890    0.0000 C   0  0
    2.3580   -0.9760    0.0000 C   0  0
    2.3580   -0.1510    0.0000 C   0  0
    1.6430    0.2610    0.0000 C   0  0
    0.9290   -0.1510    0.0000 C   0  0
    0.2140    0.2610    0.0000 N   0  0
    0.2140    1.0860    0.0000 C   0  0
    0.9290    1.4990    0.0000 C   0  0
    0.9290    2.3240    0.0000 C   0  0
    0.2140    2.7360    0.0000 C   0  0
   -0.5000    2.3240    0.0000 C   0  0
   -0.5000    1.4990    0.0000 C   0  0
   -1.2150    2.7360    0.0000 C   0  0
   -1.6270    2.0220    0.0000 F   0  0
   -0.8020    3.4510    0.0000 F   0  0
   -1.9290    3.1490    0.0000 F   0  0
   -0.5000   -0.1510    0.0000 C   0  0
   -1.2150    0.2610    0.0000 C   0  0
   -1.9290   -0.1510    0.0000 C   0  0
   -1.9290   -0.9760    0.0000 C   0  0
   -1.2150   -1.3890    0.0000 C   0  0
   -1.2150   -2.2140    0.0000 C   0  0
   -0.5000   -2.6260    0.0000 O   0  0
   -1.9290   -2.6260    0.0000 O   0  0
   -0.5000   -0.9760    0.0000 C   0  0
    0.2140   -1.3890    0.0000 O   0  0
    0.9290   -0.9760    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 30  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 21  1  0
 20 28  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 28  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02698

> <Synonyms>
N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid

> <Origin>
Drug

> <PreferredName>
N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid

> <Canonical_Smiles>
OC(=O)c1cccc2N(c3cccc(c3)C(F)(F)F)c4cccc(C(=O)O)c4Oc12

> <MMDid>
37094

> <Molecular_Formula>
C21H12F3NO5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.0667586

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   -0.5550   -3.3200    0.0000 C   0  0
   -1.2700   -2.9080    0.0000 C   0  0
   -1.9840   -3.3200    0.0000 C   0  0
   -1.9840   -4.1450    0.0000 C   0  0
   -2.6980   -4.5580    0.0000 O   0  0
   -1.2700   -2.0830    0.0000 C   0  0
   -0.5550   -1.6700    0.0000 C   0  0
   -0.5550   -0.8450    0.0000 C   0  0
    0.1600   -0.4330    0.0000 C   0  0
    0.8740   -0.8450    0.0000 C   0  0
    0.1600    0.3920    0.0000 C   0  0
    0.8740    0.8050    0.0000 C   0  0
    0.8740    1.6300    0.0000 C   0  0
    1.5880    2.0420    0.0000 C   0  0
    2.3030    1.6300    0.0000 C   0  0
    1.5880    2.8670    0.0000 C   0  0
    2.3030    3.2800    0.0000 O   0  0
    0.8740    3.2800    0.0000 C   0  0
    0.1600    2.8670    0.0000 C   0  0
    0.1600    2.0420    0.0000 C   0  0
   -0.4010    1.4370    0.0000 C   0  0
   -0.6450    1.8590    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 20  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02699

> <Synonyms>
4-Oxoretinol

> <Origin>
Drug

> <PreferredName>
4-Oxoretinol

> <Canonical_Smiles>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C

> <MMDid>
37095

> <Molecular_Formula>
C20H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.20893

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -0.0650   -1.8380    0.0000 N   0  0
   -0.0650   -1.0120    0.0000 C   0  0
    0.6500   -0.6000    0.0000 C   0  0
    0.6500    0.2250    0.0000 C   0  0
    1.3640    0.6380    0.0000 O   0  0
   -0.0650    0.6380    0.0000 C   0  0
   -0.0650    1.4620    0.0000 C   0  0
    0.6500    1.8750    0.0000 O   0  0
   -0.7790    0.2250    0.0000 O   0  0
   -0.7790   -0.6000    0.0000 C   0  0
   -1.4940   -1.0120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02700

> <Synonyms>
3-Deoxy-D-Glucosamine

> <Origin>
Drug

> <PreferredName>
3-Deoxy-D-Glucosamine

> <Canonical_Smiles>
NC1CC(O)C(CO)OC1O

> <MMDid>
37096

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210910592D

 54 60  0  0  1  0            999 V2000
    0.6630   -3.1130    0.0000 O   0  0
    0.5520   -2.2960    0.0000 C   0  0
    1.2410   -1.8410    0.0000 C   0  0
    1.9490   -2.2640    0.0000 O   0  0
    1.3150   -1.0190    0.0000 C   0  0
    2.0870   -0.7300    0.0000 C   0  0
    2.7240   -1.2540    0.0000 C   0  0
    2.5890   -2.0670    0.0000 C   0  0
    3.2260   -2.5910    0.0000 C   0  0
    3.9990   -2.3010    0.0000 C   0  0
    4.1340   -1.4880    0.0000 C   0  0
    3.4970   -0.9640    0.0000 C   0  0
    0.7180   -0.4490    0.0000 N   0  0
    0.9730    0.3350    0.0000 C   0  0
    1.7800    0.5070    0.0000 C   0  0
    2.3320   -0.1060    0.0000 C   0  0
    3.1390    0.0650    0.0000 C   0  0
    3.3940    0.8500    0.0000 C   0  0
    2.8420    1.4630    0.0000 C   0  0
    2.0350    1.2920    0.0000 C   0  0
    3.0970    2.2480    0.0000 C   0  0
    3.9040    2.4190    0.0000 O   0  0
    2.5450    2.8610    0.0000 N   0  0
    2.8000    3.6450    0.0000 C   0  0
    3.5850    3.9000    0.0000 S   0  0
    3.5850    4.7250    0.0000 C   0  0
    2.8000    4.9800    0.0000 C   0  0
    2.3150    4.3130    0.0000 N   0  0
   -0.0990   -0.5600    0.0000 C   0  0
   -0.5540    0.1280    0.0000 O   0  0
   -0.5220   -1.2680    0.0000 N   0  0
   -1.3440   -1.1940    0.0000 C   0  0
   -1.6910   -0.4460    0.0000 C   0  0
   -1.2160    0.2290    0.0000 C   0  0
   -1.5630    0.9780    0.0000 C   0  0
   -2.3840    1.0520    0.0000 C   0  0
   -2.8590    0.3770    0.0000 C   0  0
   -2.5120   -0.3720    0.0000 C   0  0
   -3.6810    0.4510    0.0000 C   0  0
   -4.1560   -0.2240    0.0000 O   0  0
   -4.0280    1.1990    0.0000 N   0  0
   -4.8500    1.2730    0.0000 C   0  0
   -5.2730    1.9820    0.0000 S   0  0
   -6.0770    1.7980    0.0000 C   0  0
   -6.1510    0.9760    0.0000 C   0  0
   -5.3920    0.6520    0.0000 N   0  0
   -0.2320   -2.0410    0.0000 C   0  0
   -0.8030   -2.6370    0.0000 C   0  0
   -1.6040   -2.4410    0.0000 C   0  0
   -1.8350   -1.6490    0.0000 C   0  0
   -2.6370   -1.4540    0.0000 C   0  0
   -3.2070   -2.0500    0.0000 C   0  0
   -2.9760   -2.8420    0.0000 C   0  0
   -2.1740   -3.0380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 47  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 47  1  0
 32 33  1  0
 33 34  1  0
 33 38  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 46  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 54  2  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02702

> <Synonyms>
XV638

> <Origin>
Drug

> <PreferredName>
XV638

> <Canonical_Smiles>
OC1C(O)C(Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4nccs4)C(=O)N(Cc5cccc(c5)C(=O)Nc6nccs6)C1Cc7ccccc7

> <MMDid>
37097

> <Molecular_Formula>
C41H38N6O5S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.234511

$$$$

  SciTegic01210910592D

 48 53  0  0  1  0            999 V2000
    1.7770    3.8550    0.0000 O   0  0
    0.9520    3.8550    0.0000 C   0  0
    0.4670    4.5230    0.0000 C   0  0
   -0.3180    4.2680    0.0000 C   0  0
   -1.0320    4.6800    0.0000 C   0  0
   -1.7470    4.2680    0.0000 C   0  0
   -1.7470    3.4430    0.0000 C   0  0
   -1.0320    3.0300    0.0000 C   0  0
   -0.3180    3.4430    0.0000 C   0  0
    0.4670    3.1880    0.0000 C   0  0
    0.7220    2.4030    0.0000 N   0  0
    0.1700    1.7900    0.0000 C   0  0
   -0.6370    1.9620    0.0000 O   0  0
    0.4250    1.0050    0.0000 C   0  0
    1.2320    0.8340    0.0000 C   0  0
    1.7840    1.4470    0.0000 C   0  0
    2.5900    1.2750    0.0000 C   0  0
    2.8460    0.4910    0.0000 C   0  0
    3.6520    0.3190    0.0000 C   0  0
    4.2040    0.9320    0.0000 C   0  0
    3.9500    1.7170    0.0000 C   0  0
    3.1430    1.8880    0.0000 C   0  0
   -0.1280    0.3920    0.0000 C   0  0
   -0.9340    0.5640    0.0000 O   0  0
    0.1280   -0.3920    0.0000 C   0  0
    0.9340   -0.5640    0.0000 O   0  0
   -0.4250   -1.0050    0.0000 C   0  0
   -1.2320   -0.8340    0.0000 C   0  0
   -1.7840   -1.4470    0.0000 C   0  0
   -2.5900   -1.2750    0.0000 C   0  0
   -2.8460   -0.4910    0.0000 C   0  0
   -3.6520   -0.3190    0.0000 C   0  0
   -4.2040   -0.9320    0.0000 C   0  0
   -3.9500   -1.7170    0.0000 C   0  0
   -3.1430   -1.8880    0.0000 C   0  0
   -0.1700   -1.7900    0.0000 C   0  0
    0.6370   -1.9620    0.0000 O   0  0
   -0.7220   -2.4030    0.0000 N   0  0
   -0.4670   -3.1880    0.0000 C   0  0
   -0.9520   -3.8550    0.0000 C   0  0
   -1.7770   -3.8550    0.0000 O   0  0
   -0.4670   -4.5230    0.0000 C   0  0
    0.3180   -4.2680    0.0000 C   0  0
    1.0320   -4.6800    0.0000 C   0  0
    1.7470   -4.2680    0.0000 C   0  0
    1.7470   -3.4430    0.0000 C   0  0
    1.0320   -3.0300    0.0000 C   0  0
    0.3180   -3.4430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 48  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 48  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02704

> <Synonyms>
(2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide

> <Origin>
Drug

> <PreferredName>
(2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide

> <Canonical_Smiles>
OC(C(O)C(CCc1ccccc1)C(=O)NC2C(O)Cc3ccccc23)C(CCc4ccccc4)C(=O)NC5C(O)Cc6ccccc56

> <MMDid>
37098

> <Molecular_Formula>
C40H44N2O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
648.319938

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    2.4880   -0.8390    0.0000 C   0  0
    3.2030   -0.4270    0.0000 C   0  0
    3.9170   -0.8390    0.0000 C   0  0
    3.2030    0.3980    0.0000 C   0  0
    3.9170    0.8110    0.0000 N   0  0
    3.9170    1.6360    0.0000 C   0  0
    3.2030    2.0480    0.0000 C   0  0
    2.4880    1.6360    0.0000 C   0  0
    1.7740    2.0480    0.0000 C   0  0
    1.0590    1.6360    0.0000 C   0  0
    1.0590    0.8110    0.0000 C   0  0
    0.3450    0.3980    0.0000 N   0  0
   -0.3700    0.8110    0.0000 C   0  0
   -0.3700    1.6360    0.0000 O   0  0
   -1.0840    0.3980    0.0000 C   0  0
   -1.7980    0.8110    0.0000 C   0  0
   -2.5130    0.3980    0.0000 C   0  0
   -2.5130   -0.4270    0.0000 C   0  0
   -3.2270   -0.8390    0.0000 C   0  0
   -3.2270   -1.6640    0.0000 C   0  0
   -2.5130   -2.0770    0.0000 C   0  0
   -1.7980   -1.6640    0.0000 C   0  0
   -1.7980   -0.8390    0.0000 C   0  0
   -1.0840   -0.4270    0.0000 C   0  0
   -3.9420   -2.0770    0.0000 C   0  0
   -3.9420   -2.9020    0.0000 N   0  0
   -4.6560   -1.6640    0.0000 N   0  0
    1.7740    0.3980    0.0000 C   0  0
    2.4880    0.8110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 29  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 29  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 28  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02705

> <Synonyms>
6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Origin>
Drug

> <PreferredName>
6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

> <Canonical_Smiles>
CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12

> <MMDid>
37099

> <Molecular_Formula>
C24H26N4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.210661

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   -1.9920    0.0230    0.0000 O   0  0
   -1.7370    0.8070    0.0000 C   0  0
   -2.2890    1.4200    0.0000 O   0  0
   -0.9300    0.9790    0.0000 C   0  0
   -0.3780    0.3660    0.0000 N   0  0
   -0.6320   -0.4190    0.0000 C   0  0
   -1.4400   -0.5900    0.0000 O   0  0
   -0.0800   -1.0320    0.0000 C   0  0
    0.7260   -0.8600    0.0000 C   0  0
    1.2780   -1.4740    0.0000 S   0  0
   -0.3350   -1.8170    0.0000 C   0  0
    0.2170   -2.4300    0.0000 C   0  0
   -0.0380   -3.2140    0.0000 C   0  0
   -0.8450   -3.3860    0.0000 C   0  0
   -1.1000   -4.1700    0.0000 C   0  0
   -0.5480   -4.7840    0.0000 C   0  0
    0.2590   -4.6120    0.0000 C   0  0
    0.5140   -3.8270    0.0000 C   0  0
   -0.6750    1.7640    0.0000 C   0  0
    0.1100    2.0180    0.0000 S   0  0
    0.1100    2.8430    0.0000 C   0  0
    0.7770    3.3280    0.0000 C   0  0
    1.5310    2.9930    0.0000 N   0  0
    1.7030    2.1860    0.0000 C   0  0
    2.5230    2.1000    0.0000 N   0  0
    2.8590    2.8530    0.0000 N   0  0
    2.2460    3.4050    0.0000 N   0  0
   -0.6750    3.0980    0.0000 C   0  0
   -1.1600    2.4310    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 19  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  1  0
 19 29  2  0
 20 21  1  0
 21 22  1  0
 21 28  2  0
 22 23  1  0
 23 24  1  0
 23 27  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02706

> <Synonyms>
Mercaptocarboxylate Inhibitor

> <Origin>
Drug

> <PreferredName>
Mercaptocarboxylate Inhibitor

> <Canonical_Smiles>
OC(=O)\C(=N/C(=O)C(CS)CCc1ccccc1)\c2ccc(Cn3cnnn3)s2

> <MMDid>
37100

> <Molecular_Formula>
C19H19N5O3S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.092932

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    3.4680    0.3750    0.0000 C   0  0
    2.8550   -0.1770    0.0000 C   0  0
    2.0700    0.0780    0.0000 C   0  0
    1.4570   -0.4740    0.0000 C   0  0
    0.6720   -0.2190    0.0000 C   0  0
    0.0590   -0.7710    0.0000 O   0  0
   -0.7250   -0.5160    0.0000 P   0  0
   -0.9800   -1.3000    0.0000 O   0  0
   -0.4700    0.2690    0.0000 O   0  0
   -1.5100   -0.2600    0.0000 O   0  0
   -1.6810    0.5470    0.0000 P   0  0
   -2.4880    0.3750    0.0000 O   0  0
   -0.8740    0.7180    0.0000 O   0  0
   -1.8530    1.3540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02707

> <Synonyms>
Pentyl Trihydrogen Diphosphate

> <Origin>
Drug

> <PreferredName>
Pentyl Trihydrogen Diphosphate

> <Canonical_Smiles>
CCCCCOP(=O)(O)OP(=O)(O)O

> <MMDid>
37101

> <Molecular_Formula>
C5H14O7P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.021479

$$$$

  SciTegic01210910592D

 17 19  0  0  1  0            999 V2000
    2.0000    0.1320    0.0000 F   0  0
    5.5300    2.1570    0.0000 O   0  0
    3.9780   -1.1000    0.0000 O   0  0
    6.6180   -2.1910    0.0000 O   0  0
    6.3390   -0.4310    0.0000 N   0  0
    5.0300   -1.3820    0.0000 N   0  0
    5.5300    0.1570    0.0000 C   0  0  1  0  0  0
    6.3960    0.6570    0.0000 C   0  0
    4.6640    0.6570    0.0000 C   0  0
    4.7210   -0.4310    0.0000 C   0  0
    6.3960    1.6570    0.0000 C   0  0
    4.6640    1.6570    0.0000 C   0  0
    6.0300   -1.3820    0.0000 C   0  0
    3.7700    0.1220    0.0000 C   0  0
    3.7700    2.1910    0.0000 C   0  0
    2.8640    0.6360    0.0000 C   0  0
    2.8640    1.6770    0.0000 C   0  0
  1 16  1  0
  2 11  1  0
  2 12  1  0
  3 10  2  0
  4 13  2  0
  7  5  1  6
  5 13  1  0
  6 10  1  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  1
  8 11  1  0
  9 12  2  0
  9 14  1  0
 12 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02712

> <Synonyms>
Sorbinil

> <Origin>
Drug

> <PreferredName>
Sorbinil

> <Canonical_Smiles>
Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1

> <MMDid>
37102

> <Molecular_Formula>
C11H9FN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.0597212

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   -1.1560   -3.0760    0.0000 C   0  0
   -1.4110   -2.2920    0.0000 N   0  3
   -0.9260   -1.6240    0.0000 C   0  0
   -1.4110   -0.9570    0.0000 N   0  0
   -1.1560   -0.1720    0.0000 C   0  0
   -0.3710    0.0830    0.0000 O   0  0
   -0.3710    0.9080    0.0000 C   0  0
    0.2960    1.3920    0.0000 C   0  0
    1.0500    1.0570    0.0000 O   0  0
    1.7170    1.5420    0.0000 P   0  0
    1.2320    2.2090    0.0000 O   0  0
    2.2020    0.8740    0.0000 O   0  0
    2.3840    2.0270    0.0000 O   0  0
    3.1380    1.6910    0.0000 P   0  0
    3.4740    2.4450    0.0000 O   0  0
    2.8030    0.9380    0.0000 O   0  0
    3.8920    1.3560    0.0000 O   0  0
    3.9780    0.5350    0.0000 P   0  0
    4.7990    0.6220    0.0000 O   0  0
    3.1580    0.4490    0.0000 O   0  0
    4.0640   -0.2850    0.0000 O   0  0
   -1.1560    1.1620    0.0000 C   0  0
   -1.4110    1.9470    0.0000 O   0  0
   -1.6410    0.4950    0.0000 C   0  0
   -2.4660    0.4950    0.0000 O   0  0
   -2.1960   -1.2120    0.0000 C   0  0
   -2.9100   -0.7990    0.0000 N   0  0
   -3.6250   -1.2120    0.0000 C   0  0
   -4.3390   -0.7990    0.0000 N   0  0
   -3.6250   -2.0370    0.0000 N   0  0
   -2.9100   -2.4490    0.0000 C   0  0
   -2.9100   -3.2740    0.0000 O   0  0
   -2.1960   -2.0370    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  7  8  1  0
  7 22  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 33  2  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02716

> <Synonyms>
7-Methyl-Guanosine-5'-Triphosphate

> <Origin>
Drug

> <PreferredName>
7-Methyl-Guanosine-5'-Triphosphate

> <Canonical_Smiles>
C[n+]1cn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c3N=C(N)NC(=O)c13

> <MMDid>
37103

> <Molecular_Formula>
C11H19N5O14P3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
538.01469

$$$$

  SciTegic01210910592D

 46 49  0  0  1  0            999 V2000
   -1.7410   -0.1220    0.0000 O   0  0
   -2.4550    0.2910    0.0000 C   0  0
   -2.4550    1.1160    0.0000 C   0  0
   -1.7410    1.5280    0.0000 O   0  0
   -1.7410    2.3540    0.0000 C   0  0
   -1.0260    2.7660    0.0000 O   0  0
   -0.3120    2.3540    0.0000 C   0  0
   -0.3120    1.5280    0.0000 C   0  0
   -1.0260    1.1160    0.0000 O   0  0
    0.4020    1.1160    0.0000 C   0  0
    0.4020    0.2910    0.0000 O   0  0
    1.1170    1.5280    0.0000 C   0  0
    1.1170    2.3540    0.0000 O   0  0
    0.4020    2.7660    0.0000 C   0  0
    0.4020    3.5910    0.0000 C   0  0
    1.1170    4.0040    0.0000 O   0  0
    1.8310    1.1160    0.0000 O   0  0
    1.8310    0.2910    0.0000 C   0  0
    1.1170   -0.1220    0.0000 C   0  0
    0.7040    0.5930    0.0000 O   0  0
    1.1170   -0.9460    0.0000 C   0  0
    0.4020   -1.3590    0.0000 O   0  0
    1.8310   -1.3590    0.0000 C   0  0
    2.5460   -0.9460    0.0000 O   0  0
    2.5460   -0.1220    0.0000 C   0  0
    3.2600    0.2910    0.0000 C   0  0
    3.9750   -0.1220    0.0000 O   0  0
    1.8310   -2.1840    0.0000 O   0  0
    1.1170   -2.5960    0.0000 C   0  0
    0.4020   -2.1840    0.0000 C   0  0
    0.8150   -1.4700    0.0000 O   0  0
   -0.3120   -2.5960    0.0000 C   0  0
   -1.0260   -2.1840    0.0000 O   0  0
   -0.3120   -3.4220    0.0000 C   0  0
   -0.8730   -4.0270    0.0000 O   0  0
   -1.1160   -3.6040    0.0000 O   0  0
    0.4020   -3.8340    0.0000 O   0  0
    1.1170   -3.4220    0.0000 C   0  0
    1.8310   -3.8340    0.0000 C   0  0
    1.8310   -4.6590    0.0000 O   0  0
   -2.4550    2.7660    0.0000 C   0  0
   -2.4550    3.5910    0.0000 O   0  0
   -3.1700    2.3540    0.0000 C   0  0
   -3.8840    2.7660    0.0000 O   0  0
   -3.1700    1.5280    0.0000 C   0  0
   -3.8840    1.1160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 45  1  0
  4  5  1  0
  5  6  1  0
  5 41  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 25  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 29 38  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02717

> <Synonyms>
Cellotetraose

> <Origin>
Drug

> <PreferredName>
Cellotetraose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(O)(O)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
37104

> <Molecular_Formula>
C24H42O22

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.21678

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    5.4220   -2.4990    0.0000 N   0  0
    4.7070   -2.0870    0.0000 C   0  0
    4.7070   -1.2620    0.0000 N   0  0
    3.9930   -0.8490    0.0000 C   0  0
    3.9930   -0.0240    0.0000 O   0  0
    3.2780   -1.2620    0.0000 C   0  0
    3.2780   -2.0870    0.0000 C   0  0
    3.9930   -2.4990    0.0000 N   0  0
    2.5640   -2.4990    0.0000 N   0  0
    1.8490   -2.0870    0.0000 C   0  0
    1.8490   -1.2620    0.0000 C   0  0
    1.1350   -0.8490    0.0000 C   0  0
    0.4200   -1.2620    0.0000 N   0  0
   -0.2940   -0.8490    0.0000 C   0  0
   -0.2940   -0.0240    0.0000 C   0  0
   -1.0090    0.3880    0.0000 C   0  0
   -1.7230   -0.0240    0.0000 C   0  0
   -1.7230   -0.8490    0.0000 C   0  0
   -1.0090   -1.2620    0.0000 C   0  0
   -2.4380    0.3880    0.0000 C   0  0
   -3.1520   -0.0240    0.0000 O   0  0
   -2.4380    1.2130    0.0000 N   0  0
   -3.1520    1.6260    0.0000 C   0  0
   -3.1520    2.4510    0.0000 C   0  0
   -3.8660    2.8630    0.0000 C   0  0
   -3.8660    3.6880    0.0000 C   0  0
   -3.1520    4.1010    0.0000 O   0  0
   -4.5810    4.1010    0.0000 O   0  0
   -3.8660    1.2130    0.0000 C   0  0
   -3.8660    0.3880    0.0000 O   0  0
   -4.5810    1.6260    0.0000 O   0  0
    2.5640   -0.8490    0.0000 N   0  0
    2.5640   -0.0240    0.0000 C   0  0
    1.8490    0.3880    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 33 34  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02718

> <Synonyms>
5-Formyl-6-Hydrofolic Acid

> <Origin>
Drug

> <PreferredName>
5-Formyl-6-Hydrofolic Acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(N1)N=CC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2C=O

> <MMDid>
37105

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.150248

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -0.4130   -1.9280    0.0000 N   0  0
    0.1470   -1.3230    0.0000 C   0  0
    0.9520   -1.5060    0.0000 O   0  0
   -0.0960   -0.5350    0.0000 C   0  0
   -0.3400   -1.3230    0.0000 O   0  0
    0.6180   -0.1220    0.0000 O   0  0
    0.6180    0.7030    0.0000 C   0  0
    1.3320    1.1150    0.0000 C   0  0
    2.0470    0.7030    0.0000 O   0  0
   -0.0960    1.1150    0.0000 C   0  0
   -0.0960    1.9400    0.0000 O   0  0
   -0.8110    0.7030    0.0000 C   0  0
   -1.5250    1.1150    0.0000 O   0  0
   -0.8110   -0.1220    0.0000 C   0  0
   -1.5250   -0.5350    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4 14  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02719

> <Synonyms>
C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide

> <Origin>
Drug

> <PreferredName>
C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide

> <Canonical_Smiles>
NC(=O)C1(O)OC(CO)C(O)C(O)C1O

> <MMDid>
37106

> <Molecular_Formula>
C7H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.069204

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -0.7660   -1.8560    0.0000 N   0  0
   -0.0510   -1.4440    0.0000 C   0  0
    0.6630   -1.8560    0.0000 O   0  0
   -0.0510   -0.6190    0.0000 C   0  0
    0.6630   -0.2060    0.0000 O   0  0
    0.6630    0.6190    0.0000 C   0  0
    1.3780    1.0310    0.0000 C   0  0
    2.0920    0.6190    0.0000 O   0  0
   -0.0510    1.0310    0.0000 C   0  0
   -0.0510    1.8560    0.0000 O   0  0
   -0.7660    0.6190    0.0000 C   0  0
   -1.4800    1.0310    0.0000 O   0  0
   -0.7660   -0.2060    0.0000 C   0  0
   -1.4800   -0.6190    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02720

> <Synonyms>
Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide

> <Origin>
Drug

> <PreferredName>
Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide

> <Canonical_Smiles>
NC(=O)C1OC(CO)C(O)C(O)C1O

> <MMDid>
37107

> <Molecular_Formula>
C7H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.074289

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 I   0  0
   -0.4470    0.0000    0.0000 C   0  0
    0.0380   -0.6670    0.0000 C   0  0
    0.8220   -0.4120    0.0000 N   0  0
    0.8220    0.4120    0.0000 N   0  0
    0.0380    0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02721

> <Synonyms>
4-Iodopyrazole

> <Origin>
Drug

> <PreferredName>
4-Iodopyrazole

> <Canonical_Smiles>
Ic1cn[nH]c1

> <MMDid>
37108

> <Molecular_Formula>
C3H3IN2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.934091

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -0.5100   -1.7090    0.0000 C   0  0
    0.2040   -1.2960    0.0000 O   0  0
    0.2040   -0.4710    0.0000 C   0  0
    0.9190   -0.0590    0.0000 C   0  0
    1.6330   -0.4710    0.0000 O   0  0
    0.9190    0.7660    0.0000 C   0  0
    1.6330    1.1790    0.0000 O   0  0
    0.2040    1.1790    0.0000 C   0  0
    0.2040    2.0040    0.0000 O   0  0
   -0.5100    0.7660    0.0000 O   0  0
   -0.5100   -0.0590    0.0000 C   0  0
   -1.2250   -0.4710    0.0000 C   0  0
   -1.2250   -1.2960    0.0000 O   0  0
   -1.9390   -0.0590    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02722
DB04303

> <Synonyms>
4-O-Methyl-Beta-D-Glucuronic Acid
4-O-Methyl-Alpha-D-Glucuronic Acid

> <Origin>
Drug
Drug

> <PreferredName>
4-O-Methyl-Beta-D-Glucuronic Acid

> <Canonical_Smiles>
COC1C(O)C(O)C(O)OC1C(=O)O

> <MMDid>
37109

> <Molecular_Formula>
C7H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.058305

$$$$

  SciTegic01210910592D

 34 37  0  0  1  0            999 V2000
    4.9180   -3.3860    0.0000 N   0  0
    4.6630   -2.6010    0.0000 C   0  0
    5.2150   -1.9880    0.0000 N   0  0
    6.0220   -2.1590    0.0000 O   0  0
    3.8560   -2.4290    0.0000 N   0  0
    3.6010   -1.6450    0.0000 C   0  0
    2.7940   -1.4730    0.0000 C   0  0
    2.2420   -2.0860    0.0000 C   0  0
    2.4970   -2.8710    0.0000 C   0  0
    3.3040   -3.0420    0.0000 C   0  0
    1.4350   -1.9150    0.0000 C   0  0
    1.1800   -1.1300    0.0000 N   0  0
    0.3730   -0.9590    0.0000 C   0  0
   -0.1790   -1.5720    0.0000 O   0  0
    0.1180   -0.1740    0.0000 C   0  0
    0.6030    0.4930    0.0000 C   0  0
    0.1180    1.1610    0.0000 C   0  0
   -0.6660    0.9060    0.0000 C   0  0
   -1.3810    1.3180    0.0000 C   0  0
   -2.0950    0.9060    0.0000 N   0  0
   -2.0950    0.0810    0.0000 C   0  0
   -1.3810   -0.3320    0.0000 C   0  0
   -1.3810   -1.1570    0.0000 O   0  0
   -0.6660    0.0810    0.0000 N   0  0
   -2.8100    1.3180    0.0000 S   0  0
   -3.2220    0.6040    0.0000 O   0  0
   -2.3970    2.0330    0.0000 O   0  0
   -3.5240    1.7310    0.0000 C   0  0
   -3.5240    2.5560    0.0000 C   0  0
   -2.8100    2.9680    0.0000 C   0  0
   -2.8100    3.7930    0.0000 C   0  0
   -3.5240    4.2060    0.0000 C   0  0
   -4.2390    3.7930    0.0000 C   0  0
   -4.2390    2.9680    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  1  0
 19 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02723

> <Synonyms>
4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide

> <Origin>
Drug

> <PreferredName>
4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide

> <Canonical_Smiles>
N\C(=N/O)\N1CCC(CNC(=O)C2CCC3CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4)CC1

> <MMDid>
37110

> <Molecular_Formula>
C22H32N6O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.21549

$$$$

  SciTegic01210910592D

 69 75  0  0  1  0            999 V2000
   -5.2210   -2.7840    0.0000 C   0  0
   -5.7780   -2.1760    0.0000 N   0  0
   -5.5240   -1.3900    0.0000 C   0  0
   -4.7100   -1.2560    0.0000 O   0  0
   -6.0760   -0.7760    0.0000 N   0  0
   -6.8830   -0.9500    0.0000 C   0  0
   -7.1370   -1.7350    0.0000 C   0  0
   -6.5850   -2.3480    0.0000 C   0  0
   -6.8340   -3.1350    0.0000 N   0  0
   -7.6420   -3.3000    0.0000 C   0  0
   -8.1930   -2.6860    0.0000 N   0  0
   -7.8960   -4.0850    0.0000 O   0  0
   -5.8890    0.0340    0.0000 C   0  0
   -5.1020    0.2720    0.0000 S   0  0
   -5.0740    1.0970    0.0000 C   0  0
   -5.8520    1.3710    0.0000 C   0  0
   -6.0800    2.1640    0.0000 O   0  0
   -6.3550    0.7150    0.0000 C   0  0
   -7.1770    0.6760    0.0000 O   0  0
   -4.3810    1.5580    0.0000 C   0  0
   -4.4480    2.3830    0.0000 O   0  0
   -3.6050    1.2500    0.0000 C   0  0
   -2.8920    1.7080    0.0000 N   0  0
   -2.0380    1.5280    0.0000 C   0  0
   -1.8450    0.7170    0.0000 O   0  0
   -1.1810    1.8540    0.0000 C   0  0
   -1.6070    2.6110    0.0000 C   0  0
   -1.1330    3.2920    0.0000 O   0  0
   -0.1990    1.6180    0.0000 N   0  0
    0.8920    1.7500    0.0000 C   0  0
    0.3090    2.4010    0.0000 O   0  0
    2.0840    1.7270    0.0000 C   0  0
    1.9730    0.9170    0.0000 C   0  0
    2.1260    0.1130    0.0000 C   0  0
    2.6410   -0.5680    0.0000 C   0  0
    3.7350   -1.0690    0.0000 N   0  0
    3.3940   -0.9910    0.0000 O   0  0
    4.3640   -0.9580    0.0000 Fe  0  0
    3.3180   -0.4540    0.0000 O   0  0
    2.8600   -1.0730    0.0000 N   0  0
    3.1630   -1.5450    0.0000 C   0  0
    3.9100   -1.9730    0.0000 C   0  0
    4.9000   -1.9310    0.0000 C   0  0
    5.8160   -1.4310    0.0000 C   0  0
    5.5020   -2.2840    0.0000 N   0  0
    6.3090   -0.1810    0.0000 C   0  0
    6.3950   -1.0330    0.0000 O   0  0
    5.6630    1.2340    0.0000 N   0  0
    5.0740    2.3130    0.0000 C   0  0
    4.6670    2.6000    0.0000 C   0  0
    5.4820    2.1200    0.0000 C   0  0
    5.8970    1.5900    0.0000 C   0  0
    5.9760    0.5200    0.0000 N   0  0
    5.5980   -0.5200    0.0000 O   0  0
    5.1560    0.6490    0.0000 C   0  0
    4.3920    0.1100    0.0000 O   0  0
    6.1420    0.9930    0.0000 C   0  0
    3.8480    2.7800    0.0000 C   0  0
    3.3630    2.0750    0.0000 O   0  0
    2.7770    2.4520    0.0000 N   0  0
    3.3320   -1.9950    0.0000 C   0  0
    4.0980   -1.5750    0.0000 O   0  0
    4.1830   -2.4580    0.0000 C   0  0
    5.0870   -0.8480    0.0000 O   0  0
    4.6630   -1.3700    0.0000 C   0  0
    4.5550   -0.4360    0.0000 C   0  0
   -3.4900    0.4200    0.0000 C   0  0
   -2.8090   -0.0620    0.0000 O   0  0
   -4.0100   -0.2320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 67  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 60  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 65  1  0
 37 38  1  0
 38 39  1  0
 38 54  1  0
 38 56  1  0
 38 62  1  0
 38 64  1  0
 39 40  1  0
 40 41  1  0
 40 61  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 58  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 58 59  2  0
 58 60  1  0
 61 62  2  0
 61 63  1  0
 64 65  2  0
 65 66  1  0
 67 68  1  0
 67 69  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02724

> <Synonyms>
Delta-2-Albomycin A1

> <Origin>
Drug

> <PreferredName>
Delta-2-Albomycin A1

> <Canonical_Smiles>
CN1C(=O)N(C=C/C/1=N\C(=O)N)C2SC(C(O)C(NC(=O)C(CO)NC(=O)C3CCCN4O[Fe]567(ON(CCCC(N)C(=O)NC(CCCN(O5)C(=O6)C)C(=O)N3)C(=O7)C)O=C4C)C(=O)O)C(O)C2O

> <MMDid>
37111

> <Molecular_Formula>
C37H57FeN12O18S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
12

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1043.3030688

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -0.4590   -1.9740    0.0000 N   0  0
    0.2550   -1.5620    0.0000 C   0  0
    0.2550   -0.7370    0.0000 C   0  0
   -0.4590   -0.3240    0.0000 C   0  0
   -0.4590    0.5010    0.0000 C   0  0
    0.2550    0.9130    0.0000 C   0  0
    0.2550    1.7380    0.0000 C   0  0
   -0.4590    2.1510    0.0000 C   0  0
   -0.4590    2.9760    0.0000 N   0  0
   -1.1740    1.7380    0.0000 C   0  0
   -1.1740    0.9130    0.0000 C   0  0
    0.9700   -1.9740    0.0000 C   0  0
    1.6840   -1.5620    0.0000 O   0  0
    0.9700   -2.7990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02725

> <Synonyms>
2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid

> <Canonical_Smiles>
NC(CCC1C=CC(N)C=C1)C(=O)O

> <MMDid>
37112

> <Molecular_Formula>
C10H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.121178

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    2.6370    0.1040    0.0000 C   0  0
    1.8910   -0.2480    0.0000 C   0  0
    1.2130    0.2220    0.0000 C   0  0
    0.4670   -0.1300    0.0000 C   0  0
   -0.2110    0.3390    0.0000 N   0  0
   -0.9570   -0.0130    0.0000 C   0  0
   -1.0250   -0.8350    0.0000 N   0  0
   -1.6350    0.4570    0.0000 N   0  0
   -2.3810    0.1040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02727

> <Synonyms>
N-Butyl-N'-Hydroxyguanidine

> <Origin>
Drug

> <PreferredName>
N-Butyl-N'-Hydroxyguanidine

> <Canonical_Smiles>
CCCCNC(=N)NO

> <MMDid>
37113

> <Molecular_Formula>
C5H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.105862

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    2.1010    2.5240    0.0000 C   0  0
    2.1010    1.6980    0.0000 C   0  0
    1.3870    1.2860    0.0000 O   0  0
    1.3870    0.4610    0.0000 C   0  0
    2.1010    0.0480    0.0000 O   0  0
    0.6720    0.0480    0.0000 C   0  0
   -0.0420    0.4610    0.0000 C   0  0
   -0.7560    0.0480    0.0000 C   0  0
   -1.4710    0.4610    0.0000 C   0  0
   -2.1850    0.0480    0.0000 C   0  0
   -2.1850   -0.7760    0.0000 C   0  0
   -2.9000   -1.1890    0.0000 O   0  0
   -1.4710   -1.1890    0.0000 C   0  0
   -0.7560   -0.7760    0.0000 C   0  0
   -0.0420   -1.1890    0.0000 O   0  0
    0.6720   -0.7760    0.0000 C   0  0
    1.3870   -1.1890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 16  1  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02728

> <Synonyms>
7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)C1=Cc2ccc(O)cc2OC1=O

> <MMDid>
37114

> <Molecular_Formula>
C12H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.052825

$$$$

  SciTegic01210910592D

 62 70  0  0  1  0            999 V2000
    3.1340    1.9640    0.0000 O   0  0
    2.3910    1.6060    0.0000 C   0  0
    1.7460    2.1200    0.0000 C   0  0
    1.9300    2.9240    0.0000 O   0  0
    0.9420    1.9360    0.0000 C   0  0
    0.4270    2.5810    0.0000 C   0  0
    0.7290    3.3490    0.0000 C   0  0
    1.5440    3.4720    0.0000 C   0  0
    1.8460    4.2400    0.0000 C   0  0
    1.3320    4.8850    0.0000 C   0  0
    0.5160    4.7620    0.0000 C   0  0
    0.2140    3.9940    0.0000 C   0  0
    0.5840    1.1930    0.0000 N   0  0
   -0.2410    1.1930    0.0000 C   0  0
   -0.6540    1.9080    0.0000 C   0  0
   -0.2410    2.6220    0.0000 C   0  0
   -0.6540    3.3360    0.0000 C   0  0
   -1.4790    3.3360    0.0000 C   0  0
   -1.8910    2.6220    0.0000 C   0  0
   -1.4790    1.9080    0.0000 C   0  0
   -2.7160    2.6220    0.0000 C   0  0
   -3.1290    3.3360    0.0000 O   0  0
   -3.1290    1.9080    0.0000 N   0  0
   -3.9540    1.9080    0.0000 C   0  0
   -4.4390    2.5750    0.0000 N   0  0
   -5.2230    2.3200    0.0000 C   0  0
   -5.9380    2.7320    0.0000 C   0  0
   -6.6520    2.3200    0.0000 C   0  0
   -6.6520    1.4950    0.0000 C   0  0
   -5.9380    1.0820    0.0000 C   0  0
   -5.2230    1.4950    0.0000 C   0  0
   -4.4390    1.2400    0.0000 N   0  0
    0.9420    0.4500    0.0000 C   0  0
    0.4270   -0.1950    0.0000 O   0  0
    1.7460    0.2660    0.0000 N   0  0
    1.9300   -0.5380    0.0000 C   0  0
    1.3250   -1.0990    0.0000 C   0  0
    0.5360   -0.8560    0.0000 C   0  0
   -0.0680   -1.4170    0.0000 C   0  0
    0.1150   -2.2220    0.0000 C   0  0
    0.9040   -2.4650    0.0000 C   0  0
    1.5080   -1.9040    0.0000 C   0  0
    1.0870   -3.2690    0.0000 C   0  0
    1.8760   -3.5120    0.0000 O   0  0
    0.4820   -3.8300    0.0000 N   0  0
    0.6660   -4.6340    0.0000 C   0  0
    0.1230   -5.2560    0.0000 N   0  0
    0.5460   -5.9640    0.0000 C   0  0
    0.3030   -6.7520    0.0000 C   0  0
    0.8640   -7.3570    0.0000 C   0  0
    1.6690   -7.1740    0.0000 C   0  0
    1.9120   -6.3850    0.0000 C   0  0
    1.3510   -5.7800    0.0000 C   0  0
    1.4250   -4.9590    0.0000 N   0  0
    2.3910    0.7810    0.0000 C   0  0
    3.1340    0.4230    0.0000 C   0  0
    3.1960   -0.4000    0.0000 C   0  0
    2.5140   -0.8650    0.0000 C   0  0
    2.5760   -1.6880    0.0000 C   0  0
    3.3190   -2.0460    0.0000 C   0  0
    4.0010   -1.5810    0.0000 C   0  0
    3.9390   -0.7580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 55  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 32  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 55  1  0
 36 37  1  0
 37 38  1  0
 37 42  2  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 54  1  0
 47 48  1  0
 48 49  1  0
 48 53  2  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 62  2  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02729

> <Synonyms>
SD146

> <Origin>
Drug

> <PreferredName>
SD146

> <Canonical_Smiles>
OC1C(O)C(Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4nc5ccccc5[nH]4)C(=O)N(Cc6cccc(c6)C(=O)Nc7nc8ccccc8[nH]7)C1Cc9ccccc9

> <MMDid>
37115

> <Molecular_Formula>
C49H44N8O5

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.343467

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.7140   -1.8090    0.0000 C   0  0
    0.0000   -1.3960    0.0000 S   0  0
    0.0000   -0.5710    0.0000 C   0  0
    0.7140   -0.1590    0.0000 C   0  0
    1.4290   -0.5710    0.0000 C   0  0
    2.1430   -0.1590    0.0000 O   0  0
    0.7140    0.6660    0.0000 O   0  0
    0.0000    1.0790    0.0000 C   0  0
    0.0000    1.9040    0.0000 O   0  0
   -0.7140    0.6660    0.0000 C   0  0
   -1.4290    1.0790    0.0000 O   0  0
   -0.7140   -0.1590    0.0000 C   0  0
   -1.4290   -0.5710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02730

> <Synonyms>
4-Methylthio-Alpha-D-Mannose

> <Origin>
Drug

> <PreferredName>
4-Methylthio-Alpha-D-Mannose

> <Canonical_Smiles>
CSC1C(O)C(O)C(O)OC1CO

> <MMDid>
37116

> <Molecular_Formula>
C7H14O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.056196

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.5940   -2.3160    0.0000 C   0  0
    0.8790   -1.9040    0.0000 C   0  0
    0.8790   -1.0790    0.0000 Hg  0  0
    0.1650   -0.6660    0.0000 S   0  0
    0.1650    0.1590    0.0000 C   0  0
    0.8790    0.5710    0.0000 C   0  0
    0.8790    1.3960    0.0000 C   0  0
    0.1650    1.8090    0.0000 C   0  0
   -0.5500    1.3960    0.0000 C   0  0
   -0.5500    0.5710    0.0000 C   0  0
   -1.2640    0.1590    0.0000 C   0  0
   -1.2640   -0.6660    0.0000 O   0  0
   -1.9780    0.5710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02731

> <Synonyms>
Thimerosal

> <Origin>
Drug

> <PreferredName>
Thimerosal

> <Canonical_Smiles>
CC[Hg]Sc1ccccc1C(=O)O

> <MMDid>
37117

> <Molecular_Formula>
C9H10HgO2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.005966

$$$$

  SciTegic01210910592D

 48 52  0  0  1  0            999 V2000
    3.5380    2.4350    0.0000 C   0  0
    4.3630    2.4350    0.0000 C   0  0
    4.7750    3.1490    0.0000 O   0  0
    4.7750    1.7200    0.0000 C   0  0
    4.3630    1.0060    0.0000 C   0  0
    3.5380    1.0060    0.0000 C   0  0
    3.1250    0.2910    0.0000 C   0  0
    3.5380   -0.4230    0.0000 N   0  3
    4.3630   -0.4230    0.0000 C   0  0
    4.7750    0.2910    0.0000 C   0  0
    5.6000    0.2910    0.0000 C   0  0
    6.0130    1.0060    0.0000 N   0  0
    6.0130   -0.4230    0.0000 O   0  0
    3.1250   -1.1380    0.0000 C   0  0
    2.3050   -1.2240    0.0000 O   0  0
    2.1330   -2.0310    0.0000 C   0  0
    1.3800   -2.3660    0.0000 C   0  0
    0.7120   -1.8810    0.0000 O   0  0
   -0.0410   -2.2170    0.0000 P   0  0
    0.2940   -2.9710    0.0000 O   0  0
   -0.3770   -1.4630    0.0000 O   0  5
   -0.7950   -2.5530    0.0000 O   0  0
   -1.4620   -2.0680    0.0000 P   0  0
   -1.9470   -2.7350    0.0000 O   0  0
   -0.9780   -1.4000    0.0000 O   0  0
   -2.1300   -1.5830    0.0000 O   0  0
   -2.0440   -0.7620    0.0000 C   0  0
   -2.7110   -0.2770    0.0000 C   0  0
   -2.7110    0.5480    0.0000 O   0  0
   -3.4960    0.8030    0.0000 C   0  0
   -3.9810    0.1350    0.0000 C   0  0
   -4.8060    0.1350    0.0000 O   0  0
   -3.4960   -0.5320    0.0000 C   0  0
   -3.7510   -1.3170    0.0000 O   0  0
   -3.7510    1.5870    0.0000 N   0  0
   -3.2660    2.2550    0.0000 C   0  0
   -3.7510    2.9220    0.0000 N   0  0
   -4.5350    2.6670    0.0000 C   0  0
   -5.2500    3.0800    0.0000 C   0  0
   -5.2500    3.9050    0.0000 N   0  0
   -5.9640    2.6670    0.0000 N   0  0
   -5.9640    1.8420    0.0000 C   0  0
   -5.2500    1.4300    0.0000 N   0  0
   -4.5350    1.8420    0.0000 C   0  0
    2.8480   -2.4430    0.0000 C   0  0
    2.9340   -3.2640    0.0000 O   0  0
    3.4610   -1.8910    0.0000 C   0  0
    4.2680   -2.0630    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 47  1  0
 15 16  1  0
 16 17  1  0
 16 45  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 35 36  1  0
 35 44  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 44  2  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
M  CHG  2   8   1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02732

> <Synonyms>
Nicotinamide Adenine Dinucleotide Acetone Adduct

> <Origin>
Drug

> <PreferredName>
Nicotinamide Adenine Dinucleotide Acetone Adduct

> <Canonical_Smiles>
CC(=O)Cc1cc[n+](cc1C(=O)N)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
37118

> <Molecular_Formula>
C24H31N7O15P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.135342

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    1.9690   -2.4140    0.0000 C   0  0
    1.9690   -1.5890    0.0000 C   0  0
    2.6840   -1.1760    0.0000 C   0  0
    1.2550   -1.1760    0.0000 C   0  0
    1.2550   -0.3510    0.0000 C   0  0
    1.9690    0.0610    0.0000 O   0  0
    0.5400   -1.5890    0.0000 N   0  0
   -0.1740   -1.1760    0.0000 C   0  0
   -0.1740   -0.3510    0.0000 N   0  0
   -0.8880    0.0610    0.0000 C   0  0
   -0.8880    0.8860    0.0000 N   0  0
   -0.1740    1.2990    0.0000 C   0  0
    0.5400    0.8860    0.0000 C   0  0
    1.2550    1.2990    0.0000 C   0  0
    1.2550    2.1240    0.0000 C   0  0
    1.9690    2.5360    0.0000 C   0  0
    1.9690    3.3610    0.0000 O   0  0
    2.6840    2.1240    0.0000 O   0  0
    0.5400    2.5360    0.0000 C   0  0
    0.5400    3.3610    0.0000 Cl  0  0
   -0.1740    2.1240    0.0000 C   0  0
   -1.6030   -0.3510    0.0000 C   0  0
   -2.3880   -0.0960    0.0000 N   0  0
   -2.8720   -0.7640    0.0000 C   0  0
   -2.3880   -1.4310    0.0000 N   0  0
   -2.6420   -2.2160    0.0000 C   0  0
   -2.0900   -2.8290    0.0000 C   0  0
   -3.4490   -2.3870    0.0000 C   0  0
   -1.6030   -1.1760    0.0000 C   0  0
   -0.8880   -1.5890    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 30  2  0
  9 10  2  0
 10 11  1  0
 10 22  1  0
 11 12  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 19  2  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 19 21  1  0
 22 23  1  0
 22 29  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 29  1  0
 26 27  1  0
 26 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02733

> <Synonyms>
Purvalanol

> <Origin>
Drug

> <PreferredName>
Purvalanol

> <Canonical_Smiles>
CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c3ncn(C(C)C)c3n1

> <MMDid>
37119

> <Molecular_Formula>
C20H25ClN6O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.16766671

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -0.1790   -1.7530    0.0000 O   0  0
   -0.1790   -0.9280    0.0000 C   0  0
    0.5360   -0.5160    0.0000 O   0  0
    0.5360    0.3090    0.0000 C   0  0
   -0.1790    0.7220    0.0000 C   0  0
   -0.8930    0.3090    0.0000 C   0  0
   -1.6080    0.7220    0.0000 O   0  0
   -0.8930   -0.5160    0.0000 C   0  0
   -1.6080   -0.9280    0.0000 O   0  0
    1.2500    0.7220    0.0000 C   0  0
    1.2500    1.5470    0.0000 O   0  0
    1.9650    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02734

> <Synonyms>
4-Deoxy-D-Mannuronic Acid

> <Origin>
Drug

> <PreferredName>
4-Deoxy-D-Mannuronic Acid

> <Canonical_Smiles>
OC1OC(=CC(O)C1O)C(=O)O

> <MMDid>
37120

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    0.9870    1.0350    0.0000 N   0  0
    0.8320    0.2250    0.0000 C   0  0
    1.4550   -0.3150    0.0000 C   0  0
    1.2990   -1.1250    0.0000 O   0  0
    2.2350   -0.0450    0.0000 O   0  0
    0.0520   -0.0450    0.0000 C   0  0
   -0.1040   -0.8550    0.0000 O   0  0
   -0.5720    0.4950    0.0000 O   0  0
   -1.3510    0.2250    0.0000 S   0  0
   -1.0810   -0.5540    0.0000 O   0  0
   -1.6210    1.0050    0.0000 O   0  0
   -2.1310   -0.0450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02735

> <Synonyms>
2-Amino-3-Oxo-4-Sulfo-Butyric Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-Oxo-4-Sulfo-Butyric Acid

> <Canonical_Smiles>
NC(C(=O)O)C(=O)OS(=O)(=O)O

> <MMDid>
37121

> <Molecular_Formula>
C3H5NO7S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.978675

$$$$

  SciTegic01210910592D

 39 41  0  0  1  0            999 V2000
    8.4750    2.0940    0.0000 P   0  0
   10.1980    2.2720    0.0000 P   0  0
   11.9210    2.4500    0.0000 P   0  0
   13.6440    2.6280    0.0000 P   0  0
   15.3670    2.8060    0.0000 P   0  0
    5.9400    0.3300    0.0000 O   0  0
    3.4020    0.8340    0.0000 O   0  0
    4.6840    2.5920    0.0000 O   0  0
    7.6650    1.5080    0.0000 O   0  0
    9.2850    2.6800    0.0000 O   0  0
    9.0620    1.2840    0.0000 O   0  0
    7.8890    2.9040    0.0000 O   0  0
   11.1110    1.8640    0.0000 O   0  0
   10.6060    3.1850    0.0000 O   0  0
    9.7900    1.3590    0.0000 O   0  0
   12.7310    3.0360    0.0000 O   0  0
   12.5070    1.6400    0.0000 O   0  0
   11.3340    3.2600    0.0000 O   0  0
   14.5570    2.2200    0.0000 O   0  0
   14.0520    3.5410    0.0000 O   0  0
   13.2360    1.7150    0.0000 O   0  0
   15.9530    1.9960    0.0000 O   0  0
   16.1770    3.3930    0.0000 O   0  0
   14.7800    3.6160    0.0000 O   0  0
    4.6780   -0.9280    0.0000 N   0  0
    4.6780   -2.5380    0.0000 N   0  0
    2.8660   -0.7330    0.0000 N   0  0
    2.0000   -2.2330    0.0000 N   0  0
    2.8660   -3.7330    0.0000 N   0  0
    4.4020    0.8320    0.0000 C   0  0  2  0  0  0
    4.9920    1.6400    0.0000 C   0  0  1  0  0  0
    4.9890    0.0220    0.0000 C   0  0  1  0  0  0
    5.9420    1.3300    0.0000 C   0  0  1  0  0  0
    6.7520    1.9160    0.0000 C   0  0
    3.7320   -1.2330    0.0000 C   0  0
    5.2620   -1.7330    0.0000 C   0  0
    3.7320   -2.2330    0.0000 C   0  0
    2.8660   -2.7330    0.0000 C   0  0
    2.0000   -1.2330    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  2  0
  2 10  1  0
  2 13  1  0
  2 14  1  0
  2 15  2  0
  3 13  1  0
  3 16  1  0
  3 17  1  0
  3 18  2  0
  4 16  1  0
  4 19  1  0
  4 20  1  0
  4 21  2  0
  5 19  1  0
  5 22  1  0
  5 23  1  0
  5 24  2  0
  6 32  1  0
  6 33  1  0
 30  7  1  6
 31  8  1  6
  9 34  1  0
 32 25  1  1
 25 35  1  0
 25 36  1  0
 26 36  2  0
 26 37  1  0
 27 35  2  0
 27 39  1  0
 28 38  1  0
 28 39  2  0
 29 38  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  1
 35 37  1  0
 37 38  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02738

> <Synonyms>
Adenosine-5'-Pentaphosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Pentaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O

> <MMDid>
37122

> <Molecular_Formula>
C10H18N5O19P5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.928415

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    2.3540   -0.2430    0.0000 O   0  0
    1.5750   -0.5130    0.0000 N   0  0
    0.9510    0.0270    0.0000 C   0  0
    1.1070    0.8370    0.0000 O   0  0
    0.1720   -0.2430    0.0000 C   0  0
   -0.4520    0.2970    0.0000 O   0  0
   -1.2320    0.0270    0.0000 P   0  0
   -0.9620   -0.7520    0.0000 O   0  0
   -1.5020    0.8070    0.0000 O   0  0
   -2.0110   -0.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02739
DB03026

> <Synonyms>
O-Phosphoglycolohydroxamate
Phosphoglycolohydroxamic Acid

> <Origin>
Drug
Drug

> <PreferredName>
O-Phosphoglycolohydroxamate

> <Canonical_Smiles>
ONC(=O)COP(=O)(O)O

> <MMDid>
37123

> <Molecular_Formula>
C2H6NO6P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.993276

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    6.3920   -2.0020    0.0000 O   0  0
   12.5320    0.5020    0.0000 O   0  0
   11.6660    2.0020    0.0000 O   0  0
    2.8660   -0.9780    0.0000 C   0  0
    2.8660    1.0220    0.0000 C   0  0
    2.0000   -0.4780    0.0000 C   0  0
    2.0000    0.5220    0.0000 C   0  0
    3.7320   -0.4780    0.0000 C   0  0
    3.7320    0.5220    0.0000 C   0  0
    2.3660   -1.8440    0.0000 C   0  0
    3.3660   -1.8440    0.0000 C   0  0
    3.3660    1.8880    0.0000 C   0  0
    2.3660    1.8880    0.0000 C   0  0
    4.6260   -1.0120    0.0000 C   0  0
    4.6260    1.0570    0.0000 C   0  0
    5.5320   -0.4990    0.0000 C   0  0
    5.5320    0.5430    0.0000 C   0  0
    6.3960   -1.0020    0.0000 C   0  0
    7.2640   -0.5050    0.0000 C   0  0
    8.1280   -1.0090    0.0000 C   0  0
    7.2680    0.4950    0.0000 C   0  0
    8.9960   -0.5120    0.0000 C   0  0
    9.0000    0.4880    0.0000 C   0  0
    8.1360    0.9910    0.0000 C   0  0
    9.8880   -1.0500    0.0000 C   0  0
    9.8960    1.0190    0.0000 C   0  0
   10.8000    0.5020    0.0000 C   0  0
   10.7960   -0.5400    0.0000 C   0  0
   11.6660    1.0020    0.0000 C   0  0
  1 18  2  0
  2 29  1  0
  3 29  2  0
  4  6  1  0
  4  8  1  0
  4 10  1  0
  4 11  1  0
  5  7  1  0
  5  9  1  0
  5 12  1  0
  5 13  1  0
  6  7  1  0
  8  9  2  0
  8 14  1  0
  9 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 24  2  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 23 26  1  0
 25 28  2  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02741

> <Synonyms>
CD564

> <Origin>
Drug

> <PreferredName>
CD564

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(=O)O

> <MMDid>
37124

> <Molecular_Formula>
C26H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.188195

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
   -0.2520   -1.8430    0.0000 O   0  0
    0.4630   -1.4300    0.0000 C   0  0
    0.4630   -0.6050    0.0000 C   0  0
    1.1770   -0.1930    0.0000 C   0  0
    1.8920   -0.6050    0.0000 O   0  0
    1.1770    0.6320    0.0000 C   0  0
    1.8920    1.0450    0.0000 O   0  0
    0.4630    1.0450    0.0000 C   0  0
    0.4630    1.8700    0.0000 O   0  0
   -0.2520    0.6320    0.0000 C   0  0
   -1.0360    0.8870    0.0000 N   0  0
   -1.5210    0.2200    0.0000 C   0  0
   -2.3460    0.2200    0.0000 O   0  0
   -1.0360   -0.4480    0.0000 C   0  0
   -1.2910   -1.2320    0.0000 O   0  0
   -0.2520   -0.1930    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02742

> <Synonyms>
Kifunensine

> <Origin>
Drug

> <PreferredName>
Kifunensine

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)C2NC(=O)C(=O)N12

> <MMDid>
37125

> <Molecular_Formula>
C8H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.069538

$$$$

  SciTegic01210910592D

 30 33  0  0  1  0            999 V2000
    4.3510    2.2280    0.0000 N   0  0
    3.6840    2.7130    0.0000 C   0  0
    3.7700    3.5340    0.0000 N   0  0
    2.9300    2.3780    0.0000 C   0  0
    2.2620    2.8630    0.0000 C   0  0
    1.5090    2.5270    0.0000 C   0  0
    1.4220    1.7070    0.0000 C   0  0
    0.6690    1.3710    0.0000 O   0  0
    2.0900    1.2220    0.0000 C   0  0
    2.0040    0.4010    0.0000 C   0  0
    1.2500    0.0660    0.0000 N   0  0
    0.5360    0.4780    0.0000 C   0  0
   -0.0780   -0.0740    0.0000 C   0  0
    0.2580   -0.8280    0.0000 C   0  0
   -0.1540   -1.5420    0.0000 N   0  0
   -0.9800   -1.5420    0.0000 S   0  0
   -0.9800   -2.3670    0.0000 O   0  0
   -0.9800   -0.7170    0.0000 O   0  0
   -1.8040   -1.5420    0.0000 C   0  0
   -2.2900   -0.8750    0.0000 S   0  0
   -3.0740   -1.1300    0.0000 C   0  0
   -3.7890   -0.7170    0.0000 C   0  0
   -4.5030   -1.1300    0.0000 C   0  0
   -4.5030   -1.9550    0.0000 C   0  0
   -3.7890   -2.3670    0.0000 N   0  0
   -3.0740   -1.9550    0.0000 C   0  0
   -2.2900   -2.2100    0.0000 C   0  0
    1.0780   -0.7410    0.0000 C   0  0
    1.6300   -1.3540    0.0000 O   0  0
    2.8440    1.5570    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 30  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 11 12  1  0
 11 28  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 28  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 27  2  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02744

> <Synonyms>
RPR131247

> <Origin>
Drug

> <PreferredName>
RPR131247

> <Canonical_Smiles>
NC(=N)c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1

> <MMDid>
37126

> <Molecular_Formula>
C19H19N5O4S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.087847

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
   -2.4090    1.6740    0.0000 C   0  0
   -2.4090    0.8490    0.0000 C   0  0
   -1.6940    0.4360    0.0000 N   0  0
   -0.9800    0.8490    0.0000 C   0  0
   -0.9800    1.6740    0.0000 C   0  0
   -1.6940    2.0860    0.0000 C   0  0
   -1.6940    2.9110    0.0000 C   0  0
   -0.9800    3.3240    0.0000 C   0  0
   -0.9800    4.1490    0.0000 C   0  0
   -1.6940    4.5610    0.0000 C   0  0
   -2.4090    4.1490    0.0000 C   0  0
   -2.4090    3.3240    0.0000 C   0  0
   -0.2650    0.4360    0.0000 C   0  0
    0.4490    0.8490    0.0000 O   0  0
   -0.2650   -0.3890    0.0000 N   0  0
    0.4490   -0.8010    0.0000 C   0  0
    1.1640   -0.3890    0.0000 C   0  0
    1.8780   -0.8010    0.0000 C   0  0
    2.5920   -0.3890    0.0000 C   0  0
    3.3070   -0.8010    0.0000 N   0  0
    4.0210   -0.3890    0.0000 C   0  0
    4.0210    0.4360    0.0000 N   0  0
    4.7360   -0.8010    0.0000 N   0  3
    0.4490   -1.6260    0.0000 C   0  0
   -0.2650   -2.0390    0.0000 O   0  0
    1.1640   -2.0390    0.0000 N   0  0
    1.1640   -2.8640    0.0000 C   0  0
    0.4490   -3.2760    0.0000 C   0  0
    0.4490   -4.1010    0.0000 C   0  0
    1.1640   -4.5140    0.0000 C   0  0
    1.8780   -4.1010    0.0000 C   0  0
    1.8780   -3.2760    0.0000 C   0  0
   -3.1230    0.4360    0.0000 C   0  0
   -3.1230   -0.3890    0.0000 O   0  0
   -3.8380    0.8490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
M  CHG  1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02747

> <Synonyms>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide

> <Origin>
Drug

> <PreferredName>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide

> <Canonical_Smiles>
CC(NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2)C(=O)O

> <MMDid>
37127

> <Molecular_Formula>
C25H35N6O4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
483.272528

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
   -1.3780    1.7380    0.0000 O   0  0
   -0.6630    1.3260    0.0000 C   0  0
   -0.6630    0.5010    0.0000 C   0  0
    0.0510    0.0880    0.0000 N   0  0
    0.7660    0.5010    0.0000 C   0  0
    0.7660    1.3260    0.0000 C   0  0
    1.4800    1.7380    0.0000 O   0  0
    0.0510   -0.7370    0.0000 C   0  0
    0.8760   -0.7370    0.0000 C   0  0
    1.2880   -1.4510    0.0000 O   0  0
   -0.7740   -0.7370    0.0000 C   0  0
   -1.1860   -0.0220    0.0000 O   0  0
    0.0510   -1.5620    0.0000 C   0  0
   -0.6630   -1.9740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 11  1  0
  8 13  1  0
  9 10  1  0
 11 12  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02748

> <Synonyms>
Bis-Tris Buffer

> <Origin>
Drug

> <PreferredName>
Bis-Tris Buffer

> <Canonical_Smiles>
OCCN(CCO)C(CO)(CO)CO

> <MMDid>
37128

> <Molecular_Formula>
C8H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.126324

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
   -0.7140   -2.0620    0.0000 O   0  0
    0.0000   -1.6500    0.0000 C   0  0
    0.7140   -2.0620    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 C   0  0
    1.4290    1.6500    0.0000 O   0  0
    2.1430    0.4120    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 C   0  0
   -1.4290   -1.6500    0.0000 O   0  0
   -2.1430   -0.4120    0.0000 O   0  0
    0.0000    1.6500    0.0000 C   0  0
   -0.7140    2.0620    0.0000 O   0  0
    0.7140    2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 16  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02749

> <Synonyms>
Pyromellitic Acid

> <Origin>
Drug

> <PreferredName>
Pyromellitic Acid

> <Canonical_Smiles>
OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O

> <MMDid>
37129

> <Molecular_Formula>
C10H6O8

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.00627

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    2.3820    0.1830    0.0000 C   0  0
    1.6670   -0.2290    0.0000 Hg  0  0
    0.9530    0.1830    0.0000 S   0  0
    0.2380   -0.2290    0.0000 C   0  0
   -0.4760    0.1830    0.0000 C   0  0
   -0.4760    1.0080    0.0000 N   0  0
   -1.1910   -0.2290    0.0000 C   0  0
   -1.1910   -1.0540    0.0000 O   0  0
   -1.9050    0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02750

> <Synonyms>
S-(Methylmercury)-L-Cysteine

> <Origin>
Drug

> <PreferredName>
S-(Methylmercury)-L-Cysteine

> <Canonical_Smiles>
C[Hg]SCC(N)C(=O)O

> <MMDid>
37130

> <Molecular_Formula>
C4H9HgNO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.001215

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   -0.7020   -3.0860    0.0000 C   0  0
   -0.4480   -2.3020    0.0000 C   0  0
    0.3590   -2.1300    0.0000 C   0  0
    0.6140   -1.3460    0.0000 C   0  0
    0.0620   -0.7320    0.0000 C   0  0
   -0.7450   -0.9040    0.0000 C   0  0
   -1.0000   -1.6890    0.0000 C   0  0
    0.3170    0.0520    0.0000 S   0  0
    1.1020   -0.2030    0.0000 O   0  0
   -0.4670    0.3070    0.0000 O   0  0
    0.5720    0.8370    0.0000 N   0  0
    1.3570    1.0920    0.0000 C   0  0
    1.3570    1.9170    0.0000 C   0  0
    0.5720    2.1720    0.0000 C   0  0
    0.0870    1.5040    0.0000 C   0  0
   -0.7380    1.5040    0.0000 C   0  0
   -1.1500    0.7900    0.0000 O   0  0
   -1.1500    2.2190    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02752

> <Synonyms>
Tosyl-D-Proline

> <Origin>
Drug

> <PreferredName>
Tosyl-D-Proline

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O

> <MMDid>
37131

> <Molecular_Formula>
C12H15NO4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.07218

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 O   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 N   0  0
    0.7240    1.0700    0.0000 C   0  0
    0.2390    1.7380    0.0000 N   0  0
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 Se  0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02753

> <Synonyms>
Selenoinosine

> <Origin>
Drug

> <PreferredName>
Selenoinosine

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3C(=[Se])NC=Nc23

> <MMDid>
37132

> <Molecular_Formula>
C10H12N4O4Se

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0083326

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
   -1.3790   -4.0070    0.0000 C   0  0
   -0.8270   -3.3940    0.0000 C   0  0
   -1.0820   -2.6090    0.0000 C   0  0
   -0.5300   -1.9960    0.0000 C   0  0
   -0.7850   -1.2110    0.0000 N   0  0
   -0.3000   -0.5440    0.0000 C   0  0
    0.5250   -0.5440    0.0000 C   0  0
    0.9380    0.1710    0.0000 C   0  0
    1.7620    0.1710    0.0000 C   0  0
    2.1750    0.8850    0.0000 C   0  0
    3.0000    0.8850    0.0000 O   0  0
    3.4120    0.1710    0.0000 C   0  0
    1.7620    1.6000    0.0000 C   0  0
    2.1750    2.3140    0.0000 O   0  0
    3.0000    2.3140    0.0000 C   0  0
    0.9380    1.6000    0.0000 C   0  0
    0.5250    2.3140    0.0000 O   0  0
    0.9380    3.0280    0.0000 C   0  0
    0.5250    0.8850    0.0000 C   0  0
   -0.7850    0.1240    0.0000 N   0  0
   -1.5700   -0.1310    0.0000 C   0  0
   -2.2840    0.2810    0.0000 C   0  0
   -2.2840    1.1060    0.0000 N   0  0
   -2.9980   -0.1310    0.0000 N   0  0
   -2.9980   -0.9560    0.0000 C   0  0
   -2.2840   -1.3690    0.0000 N   0  0
   -1.5700   -0.9560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 20  2  0
  7  8  1  0
  8  9  1  0
  8 19  2  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 16  2  0
 14 15  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 20 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02754

> <Synonyms>
9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine

> <Origin>
Drug

> <PreferredName>
9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine

> <Canonical_Smiles>
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13

> <MMDid>
37133

> <Molecular_Formula>
C19H25N5O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.19574

$$$$

  SciTegic01210910592D

 38 40  0  0  1  0            999 V2000
    1.9180   -4.9500    0.0000 O   0  0
    1.2030   -4.5380    0.0000 C   0  0
    1.2030   -3.7120    0.0000 C   0  0
    1.9180   -3.3000    0.0000 O   0  0
    1.9180   -2.4750    0.0000 C   0  0
    2.6320   -2.0620    0.0000 O   0  0
    1.2030   -2.0620    0.0000 C   0  0
    1.2030   -1.2380    0.0000 O   0  0
    0.4890   -2.4750    0.0000 C   0  0
   -0.2260   -2.0620    0.0000 O   0  0
   -0.2260   -1.2380    0.0000 C   0  0
    0.4890   -0.8250    0.0000 O   0  0
    0.4890    0.0000    0.0000 C   0  0
    1.2030    0.4120    0.0000 C   0  0
    1.9180    0.0000    0.0000 O   0  0
   -0.2260    0.4120    0.0000 C   0  0
   -0.2260    1.2380    0.0000 O   0  0
   -0.9400    0.0000    0.0000 C   0  0
   -1.6550    0.4120    0.0000 O   0  0
   -1.6550    1.2380    0.0000 C   0  0
   -0.9400    1.6500    0.0000 O   0  0
   -0.9400    2.4750    0.0000 C   0  0
   -0.2260    2.8880    0.0000 C   0  0
    0.4890    2.4750    0.0000 O   0  0
    1.2030    2.8880    0.0000 P   0  0
    0.7910    3.6020    0.0000 O   0  0
    1.6160    2.1730    0.0000 O   0  0
    1.9180    3.3000    0.0000 O   0  0
   -1.6550    2.8880    0.0000 C   0  0
   -1.6550    3.7120    0.0000 O   0  0
   -2.3690    2.4750    0.0000 C   0  0
   -3.0840    2.8880    0.0000 O   0  0
   -2.3690    1.6500    0.0000 C   0  0
   -3.0840    1.2380    0.0000 O   0  0
   -0.9400   -0.8250    0.0000 C   0  0
   -1.6550   -1.2380    0.0000 O   0  0
    0.4890   -3.3000    0.0000 C   0  0
   -0.2260   -3.7120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 37  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 37  1  0
 10 11  1  0
 11 12  1  0
 11 35  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 20 21  1  0
 20 33  1  0
 21 22  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 35 36  1  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02755

> <Synonyms>
1-3 Sugar Ring of Pentamannosyl 6-Phosphate

> <Origin>
Drug

> <PreferredName>
1-3 Sugar Ring of Pentamannosyl 6-Phosphate

> <Canonical_Smiles>
OCC1OC(O)C(O)C(OC2OC(CO)C(O)C(OC3OC(COP(=O)(O)O)C(O)C(O)C3O)C2O)C1O

> <MMDid>
37134

> <Molecular_Formula>
C18H33O19P

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.135372

$$$$

  SciTegic01210910592D

 13 15  0  0  0  0            999 V2000
   -0.5810    1.9210    0.0000 O   0  0
   -0.6010    1.0960    0.0000 C   0  0
   -1.3030    0.6590    0.0000 C   0  0
   -1.2710   -0.1700    0.0000 C   0  0
   -0.5390   -0.5580    0.0000 C   0  0
   -0.4500   -1.3830    0.0000 C   0  0
    0.3080   -1.7200    0.0000 C   0  0
    0.9730   -1.2300    0.0000 C   0  0
    0.8830   -0.4050    0.0000 C   0  0
    1.3920    0.2490    0.0000 C   0  0
    0.9270    0.9360    0.0000 C   0  0
    0.1310    0.7060    0.0000 N   0  0
    0.1310   -0.1040    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02756

> <Synonyms>
1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One

> <Origin>
Drug

> <PreferredName>
1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One

> <Canonical_Smiles>
O=C1CCc2cccc3CCN1c23

> <MMDid>
37135

> <Molecular_Formula>
C11H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.084064

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
    2.7360   -0.5530    0.0000 C   0  0
    3.4500   -0.1410    0.0000 C   0  0
    4.1650   -0.5530    0.0000 O   0  0
    3.4500    0.6840    0.0000 N   0  0
    2.7360    1.0970    0.0000 C   0  0
    2.7360    1.9220    0.0000 C   0  0
    3.4500    2.3340    0.0000 O   0  0
    2.0210    2.3340    0.0000 C   0  0
    2.0210    3.1590    0.0000 O   0  0
    1.3070    1.9220    0.0000 C   0  0
    0.5920    2.3340    0.0000 C   0  0
    0.5920    3.1590    0.0000 O   0  0
    1.3070    1.0970    0.0000 O   0  0
    2.0210    0.6840    0.0000 C   0  0
    2.0210   -0.1410    0.0000 O   0  0
    1.3070   -0.5530    0.0000 C   0  0
    0.5920   -0.1410    0.0000 C   0  0
    0.5920    0.6840    0.0000 O   0  0
   -0.1220   -0.5530    0.0000 C   0  0
   -0.8360   -0.1410    0.0000 N   0  0
   -0.8360    0.6840    0.0000 C   0  0
   -0.1220    1.0970    0.0000 C   0  0
   -1.5510    1.0970    0.0000 O   0  0
   -0.1220   -1.3780    0.0000 C   0  0
    0.5920   -1.7910    0.0000 O   0  0
    1.3070   -1.3780    0.0000 C   0  0
    2.0210   -1.7910    0.0000 C   0  0
    2.0210   -2.6160    0.0000 O   0  0
   -0.8360   -1.7910    0.0000 O   0  0
   -1.5510   -1.3780    0.0000 C   0  0
   -1.5510   -0.5530    0.0000 C   0  0
   -2.2650   -0.1410    0.0000 C   0  0
   -2.9800   -0.5530    0.0000 C   0  0
   -3.6940   -0.1410    0.0000 C   0  0
   -4.4090   -0.5530    0.0000 C   0  0
   -4.4090   -1.3780    0.0000 C   0  0
   -5.1230   -1.7910    0.0000 O   0  0
   -3.6940   -1.7910    0.0000 O   0  0
   -2.9800   -1.3780    0.0000 C   0  0
   -2.2650   -1.7910    0.0000 C   0  0
   -3.6940    0.6840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 26  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 30 40  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 39  2  0
 34 35  2  0
 34 41  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02759

> <Synonyms>
4-Methylumbelliferyl Chitobiose

> <Origin>
Drug

> <PreferredName>
4-Methylumbelliferyl Chitobiose

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(NC(=O)C)C(Oc3ccc4C(=CC(=O)Oc4c3)C)OC2CO

> <MMDid>
37136

> <Molecular_Formula>
C26H34N2O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.206093

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
    0.8980    1.1850    0.0000 O   0  0
    1.0270    0.3700    0.0000 C   0  0
    1.7960    0.0740    0.0000 C   0  0
    2.4380    0.5930    0.0000 O   0  0
    3.2080    0.2960    0.0000 P   0  0
    3.5040    1.0660    0.0000 O   0  0
    2.9120   -0.4740    0.0000 O   0  0
    3.9780    0.0000    0.0000 O   0  0
    0.3850   -0.1480    0.0000 C   0  0
    0.5130   -0.9630    0.0000 O   0  0
   -0.3850    0.1480    0.0000 C   0  0
   -0.5130    0.9630    0.0000 O   0  0
   -1.0270   -0.3700    0.0000 C   0  0
   -0.8980   -1.1850    0.0000 O   0  0
   -1.7960   -0.0740    0.0000 C   0  0
   -2.4380   -0.5930    0.0000 O   0  0
   -3.2080   -0.2960    0.0000 P   0  0
   -3.5040   -1.0660    0.0000 O   0  0
   -2.9120    0.4740    0.0000 O   0  0
   -3.9780    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02760

> <Synonyms>
1,6-Di-O-Phosphono-D-Allitol

> <Origin>
Drug

> <PreferredName>
1,6-Di-O-Phosphono-D-Allitol

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
37137

> <Molecular_Formula>
C6H16O12P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.011704

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.2960    1.0040    0.0000 N   0  0
   -0.2010    0.1840    0.0000 C   0  0
    0.5560   -0.1430    0.0000 C   0  0
    1.2180    0.3480    0.0000 S   0  0
    1.9760    0.0200    0.0000 S   0  0
   -0.8640   -0.3070    0.0000 C   0  0
   -0.7690   -1.1270    0.0000 O   0  0
   -1.6210    0.0200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02761

> <Synonyms>
S-Mercaptocysteine

> <Origin>
Drug

> <PreferredName>
S-Mercaptocysteine

> <Canonical_Smiles>
NC(CSS)C(=O)O

> <MMDid>
37138

> <Molecular_Formula>
C3H7NO2S2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.991821

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    1.7150   -0.6200    0.0000 O   0  0
    1.3030   -1.3350    0.0000 P   0  0
    0.8900   -2.0490    0.0000 O   0  0
    2.0170   -1.7470    0.0000 O   0  0
    0.5880   -0.9220    0.0000 O   0  0
    0.5880   -0.0970    0.0000 C   0  0
    1.3030    0.3150    0.0000 C   0  0
    1.3030    1.1400    0.0000 C   0  0
    0.5880    1.5530    0.0000 C   0  0
   -0.1260    1.1400    0.0000 C   0  0
   -0.8410    1.5530    0.0000 C   0  0
   -1.5550    1.1400    0.0000 C   0  0
   -1.5550    0.3150    0.0000 C   0  0
   -0.8410   -0.0970    0.0000 N   0  0
   -0.1260    0.3150    0.0000 C   0  0
   -2.2700   -0.0970    0.0000 C   0  0
   -2.9840   -0.5100    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02762

> <Synonyms>
RU79072

> <Origin>
Drug

> <PreferredName>
RU79072

> <Canonical_Smiles>
OP(=O)(O)Oc1cccc2ccc(nc12)C#N

> <MMDid>
37139

> <Molecular_Formula>
C10H7N2O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.014345

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -0.4400   -1.4600    0.0000 O   0  0
    0.2750   -1.0470    0.0000 C   0  0
    0.9890   -1.4600    0.0000 O   0  0
    0.2750   -0.2220    0.0000 C   0  0
    0.9890    0.1900    0.0000 C   0  0
    0.9890    1.0150    0.0000 C   0  0
    1.7040    1.4280    0.0000 S   0  0
    0.2750    1.4280    0.0000 C   0  0
   -0.4400    1.0150    0.0000 C   0  0
   -0.4400    0.1900    0.0000 C   0  0
   -1.1540   -0.2220    0.0000 N   0  3
   -1.1540   -1.0470    0.0000 O   0  5
   -1.8690    0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02763

> <Synonyms>
5-Mercapto-2-Nitro-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
5-Mercapto-2-Nitro-Benzoic Acid

> <Canonical_Smiles>
OC(=O)c1cc(S)ccc1[N+](=O)[O-]

> <MMDid>
37140

> <Molecular_Formula>
C7H5NO4S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.99393

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    2.0250   -0.6640    0.0000 C   0  0
    1.4730   -1.2780    0.0000 C   0  0
    1.7280   -2.0620    0.0000 O   0  0
    0.6660   -1.1060    0.0000 C   0  0
    0.4120   -0.3210    0.0000 N   0  0
    0.8960    0.3460    0.0000 C   0  0
    0.4120    1.0140    0.0000 N   0  0
   -0.3730    0.7580    0.0000 C   0  0
   -1.0880    1.1710    0.0000 C   0  0
   -1.0880    1.9960    0.0000 N   0  0
   -1.8020    0.7580    0.0000 N   0  0
   -1.8020   -0.0660    0.0000 C   0  0
   -1.0880   -0.4790    0.0000 N   0  0
   -0.3730   -0.0660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02765
DB03000

> <Synonyms>
9-Hydroxypropyladenine, R-Isomer
9-Hydroxypropyladenine, S-Isomer

> <Origin>
Drug
Drug

> <PreferredName>
9-Hydroxypropyladenine, R-Isomer

> <Canonical_Smiles>
CC(O)Cn1cnc2c(N)ncnc12

> <MMDid>
37141

> <Molecular_Formula>
C8H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.09636

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    0.8340   -0.2410    0.0000 O   0  0
    0.1190   -0.6530    0.0000 C   0  0
   -0.5950   -0.2410    0.0000 N   0  0
   -0.5950    0.5840    0.0000 C   0  0
   -1.3100    0.9970    0.0000 C   0  0
   -1.3100    1.8220    0.0000 C   0  0
   -0.5950    2.2340    0.0000 C   0  0
   -0.5950    3.0590    0.0000 C   0  0
   -1.3100    3.4720    0.0000 C   0  0
   -2.0240    3.0590    0.0000 C   0  0
   -2.0240    2.2340    0.0000 C   0  0
    0.1190    0.9970    0.0000 C   0  0
    0.8340    0.5840    0.0000 O   0  0
    0.1190    1.8220    0.0000 C   0  0
    0.8340    2.2340    0.0000 N   0  3
    1.5480    2.6470    0.0000 N   0  0
    0.1190   -1.4780    0.0000 O   0  0
    0.8340   -1.8910    0.0000 C   0  0
    0.8340   -2.7160    0.0000 C   0  0
    0.1190   -3.1280    0.0000 C   0  0
    0.1190   -3.9530    0.0000 C   0  0
    0.8340   -4.3660    0.0000 C   0  0
    1.5480   -3.9530    0.0000 C   0  0
    1.5480   -3.1280    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  CHG  1  15   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02766

> <Synonyms>
(3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium

> <Origin>
Drug

> <PreferredName>
(3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium

> <Canonical_Smiles>
O=C(NC(Cc1ccccc1)C(=O)C[N+]#N)OCc2ccccc2

> <MMDid>
37142

> <Molecular_Formula>
C18H18N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
324.135366

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
   -1.3080   -0.1130    0.0000 C   0  0
   -0.5070    0.0850    0.0000 C   0  0
   -0.7050    0.8860    0.0000 C   0  0
   -0.3080   -0.7160    0.0000 C   0  0
    0.2940    0.2830    0.0000 O   0  0
    0.8660   -0.3110    0.0000 C   0  0
    1.6670   -0.1130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02768

> <Synonyms>
Tert-Butyloxycarbonyl Group

> <Origin>
Drug

> <PreferredName>
Tert-Butyloxycarbonyl Group

> <Canonical_Smiles>
CC(C)(C)OC=O

> <MMDid>
37143

> <Molecular_Formula>
C5H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.06808

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    2.4510   -2.5740    0.0000 N   0  0
    1.7360   -2.1610    0.0000 C   0  0
    1.7360   -1.3360    0.0000 N   0  0
    1.0220   -0.9240    0.0000 C   0  0
    0.3080   -1.3360    0.0000 C   0  0
   -0.4770   -1.0810    0.0000 N   0  0
   -0.9620   -1.7490    0.0000 C   0  0
   -0.4770   -2.4160    0.0000 N   0  0
    0.3080   -2.1610    0.0000 C   0  0
    1.0220   -2.5740    0.0000 N   0  0
   -0.7320   -0.2970    0.0000 C   0  0
   -0.2470    0.3710    0.0000 O   0  0
   -0.7320    1.0380    0.0000 C   0  0
   -0.4770    1.8230    0.0000 C   0  0
    0.3300    1.9940    0.0000 O   0  0
    0.5850    2.7790    0.0000 P   0  0
   -0.2000    3.0340    0.0000 O   0  0
    1.3690    2.5240    0.0000 O   0  0
    0.8400    3.5640    0.0000 O   0  0
   -1.5170    0.7830    0.0000 C   0  0
   -2.1840    1.2680    0.0000 O   0  0
   -1.5170   -0.0420    0.0000 C   0  0
   -2.1840   -0.5270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  6 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02770

> <Synonyms>
7-Alpha-D-Ribofuranosyl-2-Aminopurine-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
7-Alpha-D-Ribofuranosyl-2-Aminopurine-5'-Phosphate

> <Canonical_Smiles>
Nc1ncc2c(ncn2C3OC(COP(=O)(O)O)C(O)C3O)n1

> <MMDid>
37144

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    1.1430   -3.1350    0.0000 C   0  0
    0.4290   -2.7220    0.0000 C   0  0
    0.4290   -1.8980    0.0000 C   0  0
   -0.2860   -1.4850    0.0000 O   0  0
   -0.2860   -0.6600    0.0000 C   0  0
    0.4290   -0.2480    0.0000 C   0  0
    0.4290    0.5780    0.0000 C   0  0
   -0.2860    0.9900    0.0000 C   0  0
   -0.2860    1.8150    0.0000 C   0  0
    0.4290    2.2280    0.0000 C   0  0
    1.1430    1.8150    0.0000 O   0  0
    0.4290    3.0520    0.0000 O   0  0
   -1.0000    0.5780    0.0000 C   0  0
   -1.0000   -0.2480    0.0000 C   0  0
   -1.7150   -0.6600    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02773

> <Synonyms>
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid

> <Origin>
Drug

> <PreferredName>
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid

> <Canonical_Smiles>
CCCOc1ccc(CC(=O)O)cc1Cl

> <MMDid>
37145

> <Molecular_Formula>
C11H13ClO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.05532271

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    6.6000    0.3690    0.0000 C   0  0
    5.9000   -0.0680    0.0000 C   0  0
    5.1720    0.3200    0.0000 C   0  0
    4.4720   -0.1160    0.0000 C   0  0
    3.7440    0.2720    0.0000 C   0  0
    3.0440   -0.1650    0.0000 C   0  0
    2.3160    0.2230    0.0000 C   0  0
    1.6160   -0.2130    0.0000 C   0  0
    0.8880    0.1750    0.0000 C   0  0
    0.1880   -0.2620    0.0000 C   0  0
   -0.5400    0.1260    0.0000 C   0  0
   -1.2400   -0.3100    0.0000 C   0  0
   -1.9690    0.0780    0.0000 C   0  0
   -2.6690   -0.3590    0.0000 C   0  0
   -3.3970    0.0290    0.0000 C   0  0
   -4.0970   -0.4070    0.0000 C   0  0
   -4.8250   -0.0190    0.0000 S   0  0
   -5.2130   -0.7480    0.0000 O   0  0
   -4.4370    0.7090    0.0000 O   0  0
   -5.5530    0.3690    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02776

> <Synonyms>
1-Hexadecanosulfonic Acid

> <Origin>
Drug

> <PreferredName>
1-Hexadecanosulfonic Acid

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCS(=O)(=O)O

> <MMDid>
37146

> <Molecular_Formula>
C16H34O3S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.222866

$$$$

  SciTegic01210910592D

 42 41  0  0  1  0            999 V2000
    9.7290   -0.9450    0.0000 C   0  0
    9.0060   -1.3420    0.0000 C   0  0
    8.3010   -0.9140    0.0000 C   0  0
    7.5780   -1.3110    0.0000 C   0  0
    6.8720   -0.8840    0.0000 C   0  0
    6.1490   -1.2810    0.0000 C   0  0
    5.4440   -0.8530    0.0000 C   0  0
    4.7200   -1.2500    0.0000 C   0  0
    4.0150   -0.8230    0.0000 C   0  0
    3.2920   -1.2200    0.0000 C   0  0
    2.5860   -0.7920    0.0000 C   0  0
    1.8630   -1.1890    0.0000 C   0  0
    1.8460   -2.0140    0.0000 O   0  0
    1.1580   -0.7620    0.0000 O   0  0
    0.4350   -1.1590    0.0000 C   0  0
   -0.2710   -0.7310    0.0000 C   0  0
   -0.2530    0.0940    0.0000 C   0  0
   -0.9590    0.5220    0.0000 O   0  0
   -0.9410    1.3460    0.0000 P   0  0
   -1.7660    1.3640    0.0000 O   0  0
   -0.1160    1.3290    0.0000 O   0  0
   -0.9230    2.1710    0.0000 O   0  0
   -0.2000    2.5680    0.0000 C   0  0
   -0.1830    3.3930    0.0000 C   0  0
    0.5400    3.7900    0.0000 N   0  3
    0.1430    4.5130    0.0000 C   0  0
    0.9380    3.0670    0.0000 C   0  0
    1.2640    4.1870    0.0000 C   0  0
   -0.9940   -1.1280    0.0000 O   0  0
   -1.7000   -0.7000    0.0000 C   0  0
   -1.6820    0.1240    0.0000 O   0  0
   -2.4230   -1.0980    0.0000 C   0  0
   -3.1280   -0.6700    0.0000 C   0  0
   -3.8510   -1.0670    0.0000 C   0  0
   -4.5570   -0.6390    0.0000 C   0  0
   -5.2800   -1.0360    0.0000 C   0  0
   -5.9850   -0.6090    0.0000 C   0  0
   -6.7080   -1.0060    0.0000 C   0  0
   -7.4140   -0.5780    0.0000 C   0  0
   -8.1370   -0.9750    0.0000 C   0  0
   -8.8420   -0.5480    0.0000 C   0  0
   -9.5660   -0.9450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 29  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  CHG  1  25   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02777

> <Synonyms>
Diundecyl Phosphatidyl Choline

> <Origin>
Drug

> <PreferredName>
Diundecyl Phosphatidyl Choline

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
37147

> <Molecular_Formula>
C32H65NO8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
622.44533

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    1.1950    1.4740    0.0000 O   0  0
    0.6350    0.8680    0.0000 C   0  0
   -0.1840    0.9650    0.0000 C   0  0
   -0.5880    1.6850    0.0000 O   0  0
   -0.5300    0.2160    0.0000 C   0  0
   -1.3390    0.0550    0.0000 C   0  0
   -1.8830    0.6750    0.0000 O   0  0
   -2.6920    0.5140    0.0000 P   0  0
   -2.5310   -0.2950    0.0000 O   0  0
   -2.8530    1.3230    0.0000 O   0  0
   -3.5010    0.3530    0.0000 O   0  0
    0.0760   -0.3440    0.0000 O   0  0
    0.7960    0.0590    0.0000 C   0  0
    1.5450   -0.2860    0.0000 C   0  0
    1.6210   -1.1080    0.0000 O   0  0
    2.3700   -1.4530    0.0000 P   0  0
    2.7160   -0.7040    0.0000 O   0  0
    2.0250   -2.2020    0.0000 O   0  0
    3.1200   -1.7980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02778

> <Synonyms>
2,5-Anhydroglucitol-1,6-Biphosphate

> <Origin>
Drug

> <PreferredName>
2,5-Anhydroglucitol-1,6-Biphosphate

> <Canonical_Smiles>
OC1C(O)C(COP(=O)(O)O)OC1COP(=O)(O)O

> <MMDid>
37148

> <Molecular_Formula>
C6H14O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.001139

$$$$

  SciTegic01210910592D

 16 15  0  0  0  0            999 V2000
    5.1240    0.3570    0.0000 C   0  0
    4.4290   -0.0870    0.0000 C   0  0
    3.6970    0.2930    0.0000 C   0  0
    3.0020   -0.1510    0.0000 C   0  0
    2.2690    0.2300    0.0000 C   0  0
    1.5740   -0.2140    0.0000 C   0  0
    0.8420    0.1660    0.0000 C   0  0
    0.1460   -0.2770    0.0000 C   0  0
   -0.5860    0.1030    0.0000 C   0  0
   -1.2810   -0.3410    0.0000 C   0  0
   -2.0130    0.0400    0.0000 C   0  0
   -2.7090   -0.4040    0.0000 C   0  0
   -3.4410   -0.0240    0.0000 N   0  3
   -3.8210   -0.7560    0.0000 C   0  0
   -3.0600    0.7080    0.0000 C   0  0
   -4.1730    0.3570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02779

> <Synonyms>
Dodecane-Trimethylamine

> <Origin>
Drug

> <PreferredName>
Dodecane-Trimethylamine

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
37149

> <Molecular_Formula>
C15H34N

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
228.269673

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.7140   -1.2380    0.0000 N   0  0
   -0.7140   -0.4120    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140   -1.2380    0.0000 S   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7140    1.2380    0.0000 O   0  0
   -0.7140    1.2380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02780

> <Synonyms>
Beta-3-Cysteine

> <Origin>
Drug

> <PreferredName>
Beta-3-Cysteine

> <Canonical_Smiles>
NCC(CS)C(=O)O

> <MMDid>
37150

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
    0.6800   -3.1430    0.0000 C   0  0
    0.6800   -2.3180    0.0000 C   0  0
    1.3950   -1.9050    0.0000 N   0  0
    1.3950   -1.0800    0.0000 C   0  0
    0.6800   -0.6680    0.0000 C   0  0
    0.6800    0.1570    0.0000 C   0  0
    1.3950    0.5700    0.0000 O   0  0
    1.3950    1.3950    0.0000 P   0  0
    0.5700    1.3950    0.0000 O   0  0
    2.2200    1.3950    0.0000 O   0  0
    1.3950    2.2200    0.0000 O   0  0
   -0.0340   -1.0800    0.0000 C   0  0
   -0.7480   -0.6680    0.0000 C   0  0
   -0.7480    0.1570    0.0000 N   0  0
   -1.4630    0.5700    0.0000 O   0  0
   -1.4630    1.3950    0.0000 C   0  0
   -2.1770    1.8070    0.0000 C   0  0
   -2.8920    1.3950    0.0000 O   0  0
   -2.1770    2.6320    0.0000 O   0  0
   -0.0340   -1.9050    0.0000 C   0  0
   -0.7480   -2.3180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 20  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02783

> <Synonyms>
4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O

> <MMDid>
37151

> <Molecular_Formula>
C10H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.056605

$$$$

  SciTegic01210910592D

 30 30  0  0  1  0            999 V2000
   -0.6910   -2.6810    0.0000 O   0  0
   -0.6910   -1.8560    0.0000 C   0  0
    0.0240   -1.4440    0.0000 C   0  0
    0.7380   -1.8560    0.0000 N   0  0
    0.7380   -2.6810    0.0000 C   0  0
    0.0240   -3.0940    0.0000 O   0  0
    1.4530   -3.0940    0.0000 C   0  0
    1.4530   -3.9190    0.0000 C   0  0
    2.1670   -4.3310    0.0000 N   0  0
    2.1670   -5.1560    0.0000 C   0  0
    1.4530   -5.5690    0.0000 O   0  0
    2.8820   -5.5690    0.0000 C   0  0
    2.8820   -6.3940    0.0000 Br  0  0
    0.0240   -0.6190    0.0000 C   0  0
    0.7380   -0.2060    0.0000 O   0  0
   -0.6910   -0.2060    0.0000 N   0  0
   -0.6910    0.6190    0.0000 C   0  0
   -1.4050    1.0310    0.0000 C   0  0
   -1.4050    1.8560    0.0000 C   0  0
   -0.6910    2.2690    0.0000 C   0  0
   -0.6910    3.0940    0.0000 C   0  0
   -1.4050    3.5060    0.0000 C   0  0
   -1.4050    4.3310    0.0000 N   0  0
   -0.6910    4.7440    0.0000 C   0  0
    0.0240    4.3310    0.0000 O   0  0
   -0.6910    5.5690    0.0000 C   0  0
   -1.4050    5.9810    0.0000 O   0  0
    0.0240    5.9810    0.0000 O   0  0
   -2.1200    3.0940    0.0000 C   0  0
   -2.1200    2.2690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 30  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 29  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02784

> <Synonyms>
N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid

> <Origin>
Drug

> <PreferredName>
N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid

> <Canonical_Smiles>
OCC(NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(=O)O)cc1

> <MMDid>
37152

> <Molecular_Formula>
C18H23BrN4O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.0750136

$$$$

  SciTegic01210910592D

 51 55  0  0  1  0            999 V2000
    4.6430   -3.0270    0.0000 C   0  0
    4.8980   -2.2420    0.0000 C   0  0
    5.6830   -1.9880    0.0000 C   0  0
    5.6830   -1.1620    0.0000 C   0  0
    4.8980   -0.9080    0.0000 C   0  0
    4.6430   -0.1230    0.0000 O   0  0
    4.4130   -1.5750    0.0000 C   0  0
    3.5880   -1.5750    0.0000 N   0  0
    3.1760   -0.8600    0.0000 C   0  0
    3.5880   -0.1460    0.0000 O   0  0
    2.3510   -0.8600    0.0000 C   0  0
    1.9380   -0.1460    0.0000 C   0  0
    1.1130   -0.1460    0.0000 C   0  0
    0.7010   -0.8600    0.0000 O   0  0
    0.7010    0.5680    0.0000 C   0  0
   -0.1240    0.5680    0.0000 N   0  0
   -0.5370    1.2830    0.0000 C   0  0
   -1.3620    1.2830    0.0000 C   0  0
   -1.7740    0.5680    0.0000 N   0  0
   -1.3620   -0.1460    0.0000 C   0  0
   -0.5370   -0.1460    0.0000 C   0  0
   -0.1240   -0.8600    0.0000 C   0  0
    0.5900   -1.2730    0.0000 O   0  0
   -0.5370   -1.5750    0.0000 N   0  0
   -0.1240   -2.2890    0.0000 C   0  0
    0.5900   -1.8770    0.0000 C   0  0
   -0.8390   -2.7020    0.0000 C   0  0
    0.2880   -3.0040    0.0000 C   0  0
   -2.5990    0.5680    0.0000 C   0  0
   -3.0120   -0.1460    0.0000 O   0  0
   -3.0120    1.2830    0.0000 C   0  0
   -2.5990    1.9970    0.0000 C   0  0
   -3.0120    2.7120    0.0000 N   0  0
   -3.8370    2.7120    0.0000 C   0  0
   -4.2490    3.4260    0.0000 N   0  0
   -3.8370    4.1410    0.0000 C   0  0
   -4.2490    4.8550    0.0000 C   0  0
   -5.0740    4.8550    0.0000 N   0  0
   -5.4870    5.5700    0.0000 C   0  0
   -5.4870    4.1410    0.0000 C   0  0
   -5.0740    3.4260    0.0000 C   0  0
   -4.2490    1.9970    0.0000 C   0  0
   -5.0740    1.9970    0.0000 Cl  0  0
   -3.8370    1.2830    0.0000 N   0  0
    1.9380   -1.5750    0.0000 C   0  0
    2.3510   -2.2890    0.0000 C   0  0
    1.9380   -3.0040    0.0000 C   0  0
    2.3510   -3.7180    0.0000 C   0  0
    3.1760   -3.7180    0.0000 C   0  0
    3.5880   -3.0040    0.0000 C   0  0
    3.1760   -2.2890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 45  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 44  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 42  2  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
 46 47  1  0
 46 51  2  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02785

> <Synonyms>
N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamid
e

> <Origin>
Drug

> <PreferredName>
N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamid
e

> <Canonical_Smiles>
CC1CCC(O)C1NC(=O)C(CC(O)CN2CCN(CC2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5

> <MMDid>
37153

> <Molecular_Formula>
C37H55ClN8O5

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.39839471

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.2910   -1.7530    0.0000 O   0  0
   -0.2910   -0.9280    0.0000 C   0  0
    0.4240   -0.5150    0.0000 C   0  0
    0.4240    0.3100    0.0000 C   0  0
    0.9840    0.9150    0.0000 O   0  0
   -0.2910    0.7220    0.0000 C   0  0
   -1.0050    0.3100    0.0000 C   0  0
   -1.7200    0.7220    0.0000 F   0  0
   -1.0050   -0.5150    0.0000 C   0  0
   -1.7200   -0.9280    0.0000 O   0  0
    1.2280    0.4930    0.0000 C   0  0
    1.4720    1.2810    0.0000 O   0  0
    1.7890   -0.1130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4 11  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02786

> <Synonyms>
2-Anhydro-3-Fluoro-Quinic Acid

> <Origin>
Drug

> <PreferredName>
2-Anhydro-3-Fluoro-Quinic Acid

> <Canonical_Smiles>
OC1CC(O)(C=C(F)C1O)C(=O)O

> <MMDid>
37154

> <Molecular_Formula>
C7H9FO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.0434032

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   -2.0010   -0.8800    0.0000 C   0  0
   -2.0010   -0.0550    0.0000 C   0  0
   -2.7150    0.3580    0.0000 O   0  0
   -1.2860    0.3580    0.0000 N   0  0
   -0.5720   -0.0550    0.0000 C   0  0
   -0.5720   -0.8800    0.0000 C   0  0
   -1.2860   -1.2920    0.0000 O   0  0
    0.1430    0.3580    0.0000 C   0  0
    0.1430    1.1820    0.0000 O   0  0
    0.8570   -0.0550    0.0000 C   0  0
    0.8570   -0.8800    0.0000 O   0  0
    1.5720    0.3580    0.0000 C   0  0
    1.5720    1.1820    0.0000 O   0  0
    2.2860   -0.0550    0.0000 C   0  0
    3.0010    0.3580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02787

> <Synonyms>
N-Acetylmannosaminitol

> <Origin>
Drug

> <PreferredName>
N-Acetylmannosaminitol

> <Canonical_Smiles>
CC(O)NC(CO)C(O)C(O)C(O)CO

> <MMDid>
37155

> <Molecular_Formula>
C8H19NO6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.121239

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.7380   -2.8000    0.0000 O   0  0
    0.9920   -2.0150    0.0000 C   0  0
    1.7770   -1.7600    0.0000 C   0  0
    2.4450   -2.2450    0.0000 O   0  0
    1.7770   -0.9360    0.0000 C   0  0
    0.9920   -0.6800    0.0000 O   0  0
    0.5080   -1.3480    0.0000 C   0  0
   -0.3170   -1.3480    0.0000 C   0  0
   -0.7300   -0.6340    0.0000 O   0  0
   -1.5550   -0.6340    0.0000 P   0  0
   -1.5550   -1.4580    0.0000 O   0  0
   -1.5550    0.1920    0.0000 O   0  0
   -2.3800   -0.6340    0.0000 O   0  0
   -2.7920    0.0810    0.0000 P   0  0
   -3.5070   -0.3320    0.0000 O   0  0
   -2.0780    0.4940    0.0000 O   0  0
   -3.2050    0.7950    0.0000 O   0  0
   -2.7920    1.5100    0.0000 C   0  0
   -1.9670    1.5100    0.0000 C   0  0
   -1.5550    2.2240    0.0000 C   0  0
   -1.9670    2.9390    0.0000 C   0  0
   -2.7920    2.9390    0.0000 C   0  0
   -3.2050    2.2240    0.0000 C   0  0
    2.4450   -0.4500    0.0000 N   0  0
    3.1980   -0.7860    0.0000 C   0  0
    3.8660   -0.3010    0.0000 C   0  0
    3.7800    0.5190    0.0000 C   0  0
    4.4470    1.0040    0.0000 O   0  0
    3.0260    0.8550    0.0000 N   0  0
    2.3580    0.3700    0.0000 C   0  0
    1.6050    0.7060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 24 30  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02790

> <Synonyms>
Phenyl-Uridine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
Phenyl-Uridine-5'-Diphosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)Oc2ccccc2)N3C=CC(=O)NC3=O

> <MMDid>
37156

> <Molecular_Formula>
C15H18N2O12P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.033502

$$$$

  SciTegic01210910592D

 91 99  0  0  1  0            999 V2000
   -6.5250   -3.2530    0.0000 C   0  0
   -5.7050   -3.1250    0.0000 N   0  0
   -5.2420   -2.4490    0.0000 C   0  0
   -5.7100   -1.7460    0.0000 C   0  0
   -6.5230   -1.5360    0.0000 C   0  0
   -7.0950   -2.1410    0.0000 C   0  0
   -6.9950   -0.8530    0.0000 C   0  0
   -4.3950   -2.6370    0.0000 C   0  0
   -4.4550   -1.7950    0.0000 O   0  0
   -3.6170   -3.0180    0.0000 N   0  0
   -2.7520   -2.9740    0.0000 C   0  0
   -2.3680   -3.7940    0.0000 C   0  0
   -2.9830   -4.3500    0.0000 O   0  0
   -1.6210   -4.2910    0.0000 C   0  0
   -1.1730   -4.8860    0.0000 C   0  0
   -0.3300   -4.8910    0.0000 C   0  0
    0.1480   -4.2950    0.0000 C   0  0
    1.0380   -3.7500    0.0000 O   0  0
    1.5210   -2.8110    0.0000 C   0  0
    1.1830   -2.0420    0.0000 C   0  0
    1.0980   -1.1330    0.0000 C   0  0
    1.8800   -1.2780    0.0000 C   0  0
    2.6430   -1.3660    0.0000 C   0  0
    3.4700   -0.9140    0.0000 O   0  0
    4.1180   -0.0860    0.0000 C   0  0
    3.9060   -0.4330    0.0000 C   0  0
    4.2960    0.6270    0.0000 C   0  0
    3.9340    1.6090    0.0000 C   0  0
    3.2610    1.0020    0.0000 C   0  0
    3.1760    0.1080    0.0000 C   0  0
    2.3590    0.1260    0.0000 Cl  0  0
    2.9240    2.5820    0.0000 C   0  0
    3.6880    2.4020    0.0000 O   0  0
    4.4200    2.0040    0.0000 C   0  0
    4.7540    1.2250    0.0000 C   0  0
    5.5520    1.1010    0.0000 C   0  0
    6.2160    0.5620    0.0000 C   0  0
    5.4100    0.2350    0.0000 N   0  0
    6.0390    1.7870    0.0000 C   0  0
    6.7000    2.3080    0.0000 O   0  0
    6.7640    1.3600    0.0000 O   0  0
    5.6810    2.5500    0.0000 C   0  0
    5.9290    3.3140    0.0000 C   0  0
    4.8780    2.6410    0.0000 O   0  0
    1.5980    2.4680    0.0000 C   0  0
    1.2650    2.8100    0.0000 N   0  0
    1.8060    2.8550    0.0000 C   0  0
    1.9320    3.6540    0.0000 O   0  0
    0.9120    2.5210    0.0000 C   0  0
    0.3140    1.6740    0.0000 N   0  0
    0.1790    0.5840    0.0000 C   0  0
   -0.2740    1.2820    0.0000 O   0  0
    0.4300   -0.4760    0.0000 C   0  0
   -0.2820   -0.6270    0.0000 N   0  0
   -1.1100   -0.6920    0.0000 C   0  0
   -0.6450   -0.1110    0.0000 O   0  0
   -1.7840   -0.5700    0.0000 C   0  0
   -1.8130    0.4770    0.0000 C   0  0
   -1.9820    1.5230    0.0000 C   0  0
   -1.0890    2.1920    0.0000 N   0  0
   -2.2240    2.5820    0.0000 O   0  0
   -2.2380   -1.2950    0.0000 N   0  0
   -2.6480   -2.0770    0.0000 C   0  0
   -3.3970   -1.8820    0.0000 O   0  0
    0.0310    3.3440    0.0000 C   0  0
   -0.3600    4.0650    0.0000 C   0  0
   -1.2140    4.1650    0.0000 C   0  0
   -1.6970    3.4820    0.0000 C   0  0
   -2.5300    3.4540    0.0000 O   0  0
   -1.3860    2.7760    0.0000 C   0  0
   -0.6300    2.8130    0.0000 C   0  0
   -1.4970    1.8920    0.0000 C   0  0
   -1.9640    2.1890    0.0000 C   0  0
   -1.0200    1.6580    0.0000 O   0  0
   -2.8820    1.9220    0.0000 C   0  0
   -3.0120    1.1310    0.0000 C   0  0
   -3.8380    0.8620    0.0000 O   0  0
   -2.3920    0.6850    0.0000 C   0  0
   -1.4970    1.0740    0.0000 C   0  0
   -1.0780    0.4970    0.0000 C   0  0
   -0.2060    0.6080    0.0000 N   0  0
    1.0120    1.1830    0.0000 C   0  0
    1.0810    0.2990    0.0000 O   0  0
   -2.0900   -0.0370    0.0000 C   0  0
   -2.6850   -0.7520    0.0000 O   0  0
   -2.9830   -0.1130    0.0000 O   0  0
    2.3980   -2.3450    0.0000 C   0  0
    3.0870   -2.8820    0.0000 O   0  0
   -0.3360   -3.5700    0.0000 C   0  0
    0.4240   -3.4190    0.0000 Cl  0  0
   -1.1840   -3.5670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 63  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 91  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 89  2  0
 18 19  1  0
 19 20  1  0
 19 87  2  0
 20 21  2  0
 21 22  1  0
 21 53  1  0
 22 23  2  0
 23 24  1  0
 23 87  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 45  1  0
 33 34  1  0
 34 35  1  0
 34 44  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
 45 82  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 65  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 57 62  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 62 63  1  0
 63 64  2  0
 65 66  1  0
 65 71  2  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 72 79  2  0
 73 74  1  0
 73 75  2  0
 75 76  1  0
 76 77  1  0
 76 78  2  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 80 84  1  0
 81 82  1  0
 82 83  2  0
 84 85  1  0
 84 86  2  0
 87 88  1  0
 89 90  1  0
 89 91  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02792

> <Synonyms>
Deglucobalhimycin

> <Origin>
Drug

> <PreferredName>
Deglucobalhimycin

> <Canonical_Smiles>
CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)(N)C(O)(O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(=O)O)c3O)c(Cl)c2

> <MMDid>
37157

> <Molecular_Formula>
C60H65Cl2N9O20

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
9

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1301.37229642

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    0.6250   -1.1340    0.0000 O   0  0
    0.6250   -0.3090    0.0000 C   0  0
    1.3400    0.1030    0.0000 C   0  0
    1.3400    0.9280    0.0000 C   0  0
    0.6250    1.3410    0.0000 C   0  0
   -0.0890    0.9280    0.0000 C   0  0
   -0.0890    0.1030    0.0000 C   0  0
   -0.8040   -0.3090    0.0000 O   0  0
   -1.5180    0.1030    0.0000 C   0  0
   -1.5180    0.9280    0.0000 C   0  0
   -2.2330   -0.3090    0.0000 C   0  0
   -2.2330   -1.1340    0.0000 O   0  0
   -2.9470    0.1030    0.0000 O   0  0
    2.0540   -0.3090    0.0000 C   0  0
    2.0540   -1.1340    0.0000 O   0  0
    2.7690    0.1030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3 14  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02793

> <Synonyms>
Isochorismic Acid

> <Origin>
Drug

> <PreferredName>
Isochorismic Acid

> <Canonical_Smiles>
OC1C(C=CC=C1OC(=C)C(=O)O)C(=O)O

> <MMDid>
37158

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210910592D

 52 55  0  0  1  0            999 V2000
    3.6480   -1.1800    0.0000 N   0  0
    2.9520   -0.7680    0.0000 C   0  0
    2.9490    0.0630    0.0000 N   0  0
    2.2250    0.4750    0.0000 C   0  0
    1.9940    1.2730    0.0000 O   0  0
    1.5400    0.0640    0.0000 C   0  0
    0.8170    0.4650    0.0000 C   0  0
    0.1020    0.0380    0.0000 C   0  0
   -0.7360    0.0880    0.0000 C   0  0
   -1.4240   -0.4330    0.0000 C   0  0
   -2.1830   -0.8300    0.0000 O   0  0
   -1.8740    0.2850    0.0000 C   0  0
   -1.5940    1.0640    0.0000 N   0  0
   -2.0330    1.7710    0.0000 C   0  0
   -1.6880    2.5220    0.0000 C   0  0
   -0.8660    2.5920    0.0000 O   0  0
   -2.1520    3.2060    0.0000 N   0  0
   -1.7990    3.9520    0.0000 C   0  0
   -0.9870    4.1020    0.0000 O   0  0
   -0.8780    4.9200    0.0000 C   0  0
   -0.1540    5.3210    0.0000 C   0  0
    0.5360    4.8700    0.0000 O   0  0
    1.2780    5.2770    0.0000 P   0  0
    0.8740    6.0200    0.0000 O   0  0
    1.6810    4.5330    0.0000 O   0  0
    2.0230    5.6810    0.0000 O   0  0
   -1.6230    5.2760    0.0000 C   0  0
   -1.7720    6.0870    0.0000 O   0  0
   -2.1920    4.6770    0.0000 C   0  0
   -3.0100    4.7860    0.0000 O   0  0
   -1.2190   -1.2700    0.0000 C   0  0
   -1.6150   -1.9880    0.0000 C   0  0
   -1.1790   -2.7130    0.0000 C   0  0
   -0.3450   -2.6930    0.0000 C   0  0
    0.0340   -1.9960    0.0000 C   0  0
   -0.4070   -1.2810    0.0000 C   0  0
    0.3290   -3.2010    0.0000 C   0  0
    1.1130   -2.8870    0.0000 O   0  0
   -0.1910   -3.8710    0.0000 N   0  0
    0.2440   -4.5760    0.0000 C   0  0
   -0.2350   -5.2450    0.0000 C   0  0
    0.1660   -5.9620    0.0000 C   0  0
   -0.2920   -6.6450    0.0000 C   0  0
   -1.1140   -6.5990    0.0000 O   0  0
    0.0850   -7.3780    0.0000 O   0  0
    1.0680   -4.6050    0.0000 C   0  0
    1.6830   -4.0580    0.0000 O   0  0
    1.4510   -5.3340    0.0000 O   0  0
    0.1290   -0.7620    0.0000 C   0  0
    0.8510   -1.1770    0.0000 C   0  0
    1.5400   -0.7730    0.0000 C   0  0
    2.2530   -1.1830    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 52  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 51  2  0
  7  8  2  0
  8  9  1  0
  8 49  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 31  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 29  1  0
 19 20  1  0
 20 21  1  0
 20 27  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 37  1  0
 35 36  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 46  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 46 48  2  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02794

> <Synonyms>
N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide

> <Origin>
Drug

> <PreferredName>
N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide

> <Canonical_Smiles>
Nc1nc(O)c2cc(CC(O)(CNCC(=O)NC3OC(COP(=O)(O)O)C(O)C3O)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)ccc2n1

> <MMDid>
37159

> <Molecular_Formula>
C30H37N6O15P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
752.205456

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 O   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 C   0  0
    0.7240    1.0700    0.0000 C   0  0
    0.2390    1.7380    0.0000 N   0  0
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 O   0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02796

> <Synonyms>
9-Deazainosine

> <Origin>
Drug

> <PreferredName>
9-Deazainosine

> <Canonical_Smiles>
OCC1OC(C(O)C1O)c2c[nH]c3C(=O)NC=Nc23

> <MMDid>
37160

> <Molecular_Formula>
C11H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.085522

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.2980   -1.8220    0.0000 O   0  0
    0.4170   -1.4090    0.0000 B   0  0
    1.1310   -1.8220    0.0000 O   0  0
    0.4170   -0.5840    0.0000 C   0  0
    1.1310   -0.1720    0.0000 C   0  0
    1.1310    0.6530    0.0000 C   0  0
    0.4170    1.0660    0.0000 C   0  0
   -0.2980    0.6530    0.0000 C   0  0
   -0.2980   -0.1720    0.0000 C   0  0
   -1.0120    1.0660    0.0000 N   0  3
   -1.7270    0.6530    0.0000 O   0  5
   -1.0120    1.8910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02797

> <Synonyms>
3-Nitrophenylboronic Acid

> <Origin>
Drug

> <PreferredName>
3-Nitrophenylboronic Acid

> <Canonical_Smiles>
OB(O)c1cccc(c1)[N+](=O)[O-]

> <MMDid>
37161

> <Molecular_Formula>
C6H6BNO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.042621

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    3.2370   -1.0430    0.0000 C   0  0
    2.7520   -1.7100    0.0000 P   0  0
    2.2670   -2.3780    0.0000 O   0  0
    3.4200   -2.1950    0.0000 O   0  0
    2.0850   -1.2250    0.0000 O   0  0
    1.3310   -1.5610    0.0000 C   0  0
    0.6640   -1.0760    0.0000 C   0  0
    0.6640   -0.2510    0.0000 O   0  0
   -0.1210    0.0040    0.0000 C   0  0
   -0.6060   -0.6640    0.0000 C   0  0
   -1.4310   -0.6640    0.0000 O   0  0
   -0.1210   -1.3310    0.0000 C   0  0
   -0.3760   -2.1160    0.0000 O   0  0
   -0.3760    0.7880    0.0000 N   0  0
    0.1090    1.4560    0.0000 C   0  0
   -0.3760    2.1230    0.0000 N   0  0
   -1.1600    1.8680    0.0000 C   0  0
   -1.8750    2.2810    0.0000 C   0  0
   -1.8750    3.1060    0.0000 N   0  0
   -2.5890    1.8680    0.0000 N   0  0
   -2.5890    1.0440    0.0000 C   0  0
   -1.8750    0.6310    0.0000 N   0  0
   -1.1600    1.0440    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02798

> <Synonyms>
Alpha-Methylene Adenosine Monophosphate

> <Origin>
Drug

> <PreferredName>
Alpha-Methylene Adenosine Monophosphate

> <Canonical_Smiles>
CP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37162

> <Molecular_Formula>
C11H16N5O6P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.083822

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    3.9250   -3.0030    0.0000 C   0  0
    3.2100   -2.5900    0.0000 C   0  0
    3.2100   -1.7650    0.0000 N   0  0
    3.9250   -1.3530    0.0000 C   0  0
    4.6390   -1.7650    0.0000 C   0  0
    2.4960   -1.3530    0.0000 C   0  0
    2.4960   -0.5280    0.0000 C   0  0
    1.7810   -0.1150    0.0000 C   0  0
    1.0670   -0.5280    0.0000 C   0  0
    0.3520   -0.1150    0.0000 C   0  0
   -0.3620   -0.5280    0.0000 C   0  0
   -1.0760   -0.1150    0.0000 C   0  0
   -1.7910   -0.5280    0.0000 O   0  0
   -1.0760    0.7100    0.0000 N   0  0
   -1.7910    1.1220    0.0000 C   0  0
   -1.7910    1.9470    0.0000 C   0  0
   -2.5060    2.3600    0.0000 N   0  0
   -2.5920    3.1800    0.0000 C   0  0
   -1.9790    3.7320    0.0000 O   0  0
   -3.3990    3.3520    0.0000 C   0  0
   -3.8110    2.6380    0.0000 C   0  0
   -3.2590    2.0240    0.0000 C   0  0
   -3.4310    1.2170    0.0000 O   0  0
   -0.3620   -1.3530    0.0000 C   0  0
   -1.0760   -1.7650    0.0000 O   0  0
    0.3520   -1.7650    0.0000 O   0  0
    1.0670   -1.3530    0.0000 C   0  0
    1.7810   -1.7650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  6 28  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 27  2  0
 10 11  2  0
 11 12  1  0
 11 24  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02799

> <Synonyms>
N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide

> <Origin>
Drug

> <PreferredName>
N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide

> <Canonical_Smiles>
CCN(CC)c1ccc2C=C(C(=O)N\C=C\N3C(=O)CCC3=O)C(=O)Oc2c1

> <MMDid>
37163

> <Molecular_Formula>
C20H21N3O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.148122

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
    5.4220   -2.4990    0.0000 N   0  0
    4.7070   -2.0870    0.0000 C   0  0
    4.7070   -1.2620    0.0000 N   0  0
    3.9930   -0.8490    0.0000 C   0  0
    3.9930   -0.0240    0.0000 O   0  0
    3.2780   -1.2620    0.0000 C   0  0
    3.2780   -2.0870    0.0000 C   0  0
    3.9930   -2.4990    0.0000 N   0  0
    2.5640   -2.4990    0.0000 N   0  0
    1.8490   -2.0870    0.0000 C   0  0
    1.8490   -1.2620    0.0000 C   0  0
    1.1350   -0.8490    0.0000 C   0  0
    0.4200   -1.2620    0.0000 N   0  0
   -0.2940   -0.8490    0.0000 C   0  0
   -0.2940   -0.0240    0.0000 C   0  0
   -1.0090    0.3880    0.0000 C   0  0
   -1.7230   -0.0240    0.0000 C   0  0
   -1.7230   -0.8490    0.0000 C   0  0
   -1.0090   -1.2620    0.0000 C   0  0
   -2.4380    0.3880    0.0000 C   0  0
   -3.1520   -0.0240    0.0000 O   0  0
   -2.4380    1.2130    0.0000 N   0  0
   -3.1520    1.6260    0.0000 C   0  0
   -3.1520    2.4510    0.0000 C   0  0
   -3.8660    2.8630    0.0000 C   0  0
   -3.8660    3.6880    0.0000 C   0  0
   -3.1520    4.1010    0.0000 O   0  0
   -4.5810    4.1010    0.0000 O   0  0
   -3.8660    1.2130    0.0000 C   0  0
   -3.8660    0.3880    0.0000 O   0  0
   -4.5810    1.6260    0.0000 O   0  0
    2.5640   -0.8490    0.0000 N   0  0
    2.5640   -0.0240    0.0000 C   0  0
    1.8490    0.3880    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 32  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02800

> <Synonyms>
5-Hydroxymethylene-6-Hydrofolic Acid

> <Origin>
Drug

> <PreferredName>
5-Hydroxymethylene-6-Hydrofolic Acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(N1)N=CC(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N2CO

> <MMDid>
37164

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -0.4340   -1.6930    0.0000 O   0  0
   -0.4340   -0.8680    0.0000 C   0  0
    0.2800   -0.4550    0.0000 C   0  0
    0.2800    0.3700    0.0000 C   0  0
    0.8410    0.9750    0.0000 O   0  0
   -0.4340    0.7820    0.0000 C   0  0
   -1.1480    0.3700    0.0000 C   0  0
   -1.1480   -0.4550    0.0000 C   0  0
   -1.8630   -0.8680    0.0000 O   0  0
    1.0850    0.5530    0.0000 C   0  0
    1.3290    1.3410    0.0000 O   0  0
    1.6460   -0.0520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02801

> <Synonyms>
2,3 -Anhydro-Quinic Acid

> <Origin>
Drug

> <PreferredName>
2,3 -Anhydro-Quinic Acid

> <Canonical_Smiles>
OC1CC(O)(C=CC1O)C(=O)O

> <MMDid>
37165

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
   -1.9650   -1.8910    0.0000 N   0  0
   -1.2500   -1.4780    0.0000 C   0  0
   -0.5360   -1.8910    0.0000 O   0  0
   -1.2500   -0.6530    0.0000 C   0  0
   -0.5360   -0.2410    0.0000 C   0  0
   -0.5360    0.5840    0.0000 C   0  0
    0.1790    0.9970    0.0000 O   0  0
    0.8930    0.5840    0.0000 C   0  0
    0.8930   -0.2410    0.0000 O   0  0
    1.6080   -0.6530    0.0000 C   0  0
    1.6080   -1.4780    0.0000 C   0  0
    0.8930   -1.8910    0.0000 O   0  0
    2.3220   -0.2410    0.0000 C   0  0
    3.0360   -0.6530    0.0000 O   0  0
    2.3220    0.5840    0.0000 C   0  0
    3.0360    0.9970    0.0000 O   0  0
    1.6080    0.9970    0.0000 C   0  0
    1.6080    1.8220    0.0000 O   0  0
   -1.2500    0.9970    0.0000 C   0  0
   -1.9650    0.5840    0.0000 C   0  0
   -1.9650   -0.2410    0.0000 C   0  0
   -2.6790    0.9970    0.0000 N   0  3
   -3.3940    0.5840    0.0000 O   0  5
   -2.6790    1.8220    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 21  2  0
  5  6  2  0
  6  7  1  0
  6 19  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2  22   1  23  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02802

> <Synonyms>
5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose

> <Origin>
Drug

> <PreferredName>
5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose

> <Canonical_Smiles>
NC(=O)c1cc(OC2OC(CO)C(O)C(O)C2O)cc(c1)[N+](=O)[O-]

> <MMDid>
37166

> <Molecular_Formula>
C13H16N2O9

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.085583

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    1.0390   -2.2500    0.0000 O   0  0
    0.3250   -1.8380    0.0000 C   0  0
    0.3250   -1.0120    0.0000 C   0  0
    1.0390   -0.6000    0.0000 O   0  0
   -0.3900   -0.6000    0.0000 C   0  0
   -0.3900    0.2250    0.0000 C   0  0
    0.3250    0.6380    0.0000 C   0  0
    0.3250    1.4620    0.0000 C   0  0
   -0.3900    1.8750    0.0000 C   0  0
   -1.1040    1.4620    0.0000 C   0  0
   -1.1040    0.6380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02803

> <Synonyms>
3-Phenyl-1,2-Propandiol

> <Origin>
Drug

> <PreferredName>
3-Phenyl-1,2-Propandiol

> <Canonical_Smiles>
OCC(O)Cc1ccccc1

> <MMDid>
37167

> <Molecular_Formula>
C9H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.08373

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
   -3.3800   -2.0900    0.0000 C   0  0
   -3.6140   -1.2810    0.0000 O   0  0
   -3.4250   -0.4480    0.0000 C   0  0
   -2.7090   -0.0790    0.0000 C   0  0
   -2.6170    0.7480    0.0000 C   0  0
   -1.7580    1.0020    0.0000 C   0  0
   -0.8840    0.8690    0.0000 N   0  0
   -0.9040    0.0600    0.0000 C   0  0
   -1.7520   -0.0130    0.0000 C   0  0
   -1.9650   -0.7860    0.0000 C   0  0
   -2.4390   -1.4430    0.0000 C   0  0
   -2.0930   -2.1910    0.0000 C   0  0
   -1.2780   -2.2840    0.0000 C   0  0
   -0.7950   -1.6290    0.0000 C   0  0
   -1.1400   -0.8740    0.0000 C   0  0
   -0.2090   -0.4890    0.0000 C   0  0
    0.1080   -1.2730    0.0000 O   0  0
    0.5850   -0.2900    0.0000 C   0  0
    0.9200    0.4050    0.0000 N   0  0
    1.6360    0.0200    0.0000 C   0  0
    1.9970   -0.7080    0.0000 C   0  0
    1.5110   -1.3670    0.0000 C   0  0
    1.8530   -2.1240    0.0000 C   0  0
    2.6700   -2.2140    0.0000 C   0  0
    3.1560   -1.5520    0.0000 C   0  0
    2.8190   -0.7830    0.0000 C   0  0
    0.5630    1.1510    0.0000 N   0  0
    1.0970    1.7300    0.0000 C   0  0
    1.8880    1.4190    0.0000 C   0  0
    2.1770    0.6560    0.0000 C   0  0
    2.9740    0.4650    0.0000 C   0  0
    3.5130    1.0990    0.0000 C   0  0
    4.2690    0.7970    0.0000 O   0  0
    3.2610    1.8910    0.0000 C   0  0
    3.8310    2.4690    0.0000 O   0  0
    4.6240    2.1800    0.0000 C   0  0
    2.4350    2.0410    0.0000 C   0  0
   -0.2540    1.3430    0.0000 C   0  0
   -0.4840    2.1220    0.0000 O   0  0
   -3.3320    1.2010    0.0000 C   0  0
   -4.0460    0.8410    0.0000 C   0  0
   -4.1240    0.0020    0.0000 C   0  0
   -4.6860   -0.5930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 42  2  0
  4  5  2  0
  5  6  1  0
  5 40  1  0
  6  7  1  0
  7  8  1  0
  7 38  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 28  1  0
 27 38  1  0
 28 29  1  0
 29 30  1  0
 29 37  2  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 37  1  0
 35 36  1  0
 38 39  2  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02804

> <Synonyms>
A-98881

> <Origin>
Drug

> <PreferredName>
A-98881

> <Canonical_Smiles>
COc1cc(CN2C(Cc3ccccc3)C(O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O

> <MMDid>
37168

> <Molecular_Formula>
C34H37N3O6

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
583.268237

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    2.6280   -0.0100    0.0000 O   0  0
    1.8820   -0.3620    0.0000 C   0  0
    1.2040    0.1080    0.0000 C   0  0
    1.2720    0.9300    0.0000 O   0  0
    0.4580   -0.2450    0.0000 C   0  0
    0.3900   -1.0670    0.0000 O   0  0
   -0.2200    0.2250    0.0000 C   0  0
   -0.9660   -0.1270    0.0000 C   0  0
   -1.0340   -0.9500    0.0000 O   0  0
   -1.6440    0.3430    0.0000 C   0  0
   -1.5770    1.1650    0.0000 O   0  0
   -2.3900   -0.0100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02807
DB03303

> <Synonyms>
D-2-Keto-3-Deoxygalactonate
D-2-Keto-3-Deoxygluconate

> <Origin>
Drug
Drug

> <PreferredName>
D-2-Keto-3-Deoxygalactonate

> <Canonical_Smiles>
OCC(O)C(O)CC(O)C(=O)O

> <MMDid>
37169

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
    5.2110    1.2890    0.0000 C   0  0
    5.3350    0.4730    0.0000 C   0  0
    6.1030    0.1730    0.0000 C   0  0
    4.6910   -0.0420    0.0000 C   0  0
    3.9220    0.2580    0.0000 C   0  0
    3.2780   -0.2580    0.0000 C   0  0
    2.5100    0.0420    0.0000 C   0  0
    2.3850    0.8580    0.0000 C   0  0
    1.8660   -0.4730    0.0000 C   0  0
    1.0970   -0.1730    0.0000 C   0  0
    0.4530   -0.6880    0.0000 C   0  0
   -0.3160   -0.3880    0.0000 C   0  0
   -0.9600   -0.9040    0.0000 C   0  0
   -1.7280   -0.6030    0.0000 C   0  0
   -2.3720   -1.1190    0.0000 O   0  0
   -3.1410   -0.8190    0.0000 P   0  0
   -3.4410   -1.5870    0.0000 O   0  0
   -2.8410   -0.0500    0.0000 O   0  0
   -3.9090   -0.5180    0.0000 O   0  0
   -4.0340    0.2970    0.0000 P   0  0
   -4.8490    0.1730    0.0000 O   0  0
   -3.2180    0.4210    0.0000 O   0  0
   -4.1580    1.1130    0.0000 O   0  0
   -0.4400    0.4280    0.0000 C   0  0
   -1.2560    0.3030    0.0000 F   0  0
    0.3760    0.5520    0.0000 F   0  0
   -0.5640    1.2430    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02808

> <Synonyms>
Trifluorofurnesyl Diphosphate

> <Origin>
Drug

> <PreferredName>
Trifluorofurnesyl Diphosphate

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\COP(=O)(O)OP(=O)(O)O)\C(F)(F)F)\C)C

> <MMDid>
37170

> <Molecular_Formula>
C15H25F3O7P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.1027636

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
    1.1520   -3.4060    0.0000 C   0  0
    0.4380   -2.9940    0.0000 O   0  0
    0.4380   -2.1690    0.0000 C   0  0
    1.1520   -1.7560    0.0000 C   0  0
    1.1520   -0.9320    0.0000 C   0  0
    1.8670   -0.5190    0.0000 C   0  0
    2.5810   -0.9320    0.0000 C   0  0
    2.5810   -1.7560    0.0000 C   0  0
    3.2960   -2.1690    0.0000 N   0  3
    4.0100   -1.7560    0.0000 C   0  0
    4.7250   -2.1690    0.0000 N   0  0
    4.0100   -0.9320    0.0000 N   0  0
    3.2960   -0.5190    0.0000 C   0  0
    3.2960    0.3060    0.0000 N   0  0
    0.4380   -0.5190    0.0000 C   0  0
   -0.2770   -0.9320    0.0000 C   0  0
   -0.9910   -0.5190    0.0000 O   0  0
   -0.9910    0.3060    0.0000 C   0  0
   -1.7060    0.7180    0.0000 C   0  0
   -1.7060    1.5440    0.0000 C   0  0
   -2.4200    1.9560    0.0000 C   0  0
   -2.4200    2.7810    0.0000 C   0  0
   -3.1340    3.1940    0.0000 C   0  0
   -3.1340    4.0190    0.0000 C   0  0
   -2.4200    4.4310    0.0000 O   0  5
   -3.8490    4.4310    0.0000 O   0  0
   -3.1340    1.5440    0.0000 C   0  0
   -3.1340    0.7180    0.0000 O   0  5
   -3.8490    1.9560    0.0000 O   0  0
   -0.2770   -1.7560    0.0000 C   0  0
   -0.9910   -2.1690    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 30  2  0
  4  5  2  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 16 30  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 27  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
M  CHG  3   9   1  25  -1  28  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02809

> <Synonyms>
Brodimoprim-4,6-Dicarboxylate

> <Origin>
Drug

> <PreferredName>
Brodimoprim-4,6-Dicarboxylate

> <Canonical_Smiles>
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC(CCC(=O)[O-])C(=O)[O-])c1Br

> <MMDid>
37171

> <Molecular_Formula>
C20H24BrN4O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
495.0873746

$$$$

  SciTegic01210910592D

 13 12  0  0  0  0            999 V2000
   -0.9270    0.6270    0.0000 N   0  0
   -0.2950    0.9720    0.0000 C   0  0
   -0.5010    1.7620    0.0000 O   0  0
    0.2640    0.3940    0.0000 C   0  0
    0.2090   -0.3960    0.0000 N   0  0
   -0.4880   -0.8080    0.0000 C   0  0
   -1.2260   -0.4440    0.0000 C   0  0
   -1.6200    0.2880    0.0000 O   0  0
   -1.9600   -0.8120    0.0000 O   0  0
    0.9200   -0.8040    0.0000 C   0  0
    1.6360   -0.3960    0.0000 C   0  0
    1.6410    0.4290    0.0000 O   0  0
    2.3490   -0.8120    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02810

> <Synonyms>
N-(2-Acetamido)Iminodiacetic Acid

> <Origin>
Drug

> <PreferredName>
N-(2-Acetamido)Iminodiacetic Acid

> <Canonical_Smiles>
NC(=O)CN(CC(=O)O)CC(=O)O

> <MMDid>
37172

> <Molecular_Formula>
C6H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.058973

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    2.1430    0.3090    0.0000 C   0  0
    1.4290   -0.1030    0.0000 C   0  0
    0.7140    0.3090    0.0000 O   0  0
    0.0000   -0.1030    0.0000 P   0  0
    0.0000   -0.9280    0.0000 O   0  0
   -0.7140    0.3090    0.0000 O   0  0
   -1.4290   -0.1030    0.0000 C   0  0
   -2.1430    0.3090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02811

> <Synonyms>
Diethylphosphono Group

> <Origin>
Drug

> <PreferredName>
Diethylphosphono Group

> <Canonical_Smiles>
CCOP(=O)OCC

> <MMDid>
37173

> <Molecular_Formula>
C4H11O3P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.044582

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    1.5940    1.5310    0.0000 C   0  0
    1.0420    2.1440    0.0000 C   0  0
    1.2970    2.9290    0.0000 O   0  0
    0.2350    1.9730    0.0000 N   0  0
   -0.3780    2.5250    0.0000 C   0  0
   -1.0930    2.1120    0.0000 C   0  0
   -1.8460    2.4480    0.0000 O   0  0
   -0.9210    1.3060    0.0000 C   0  0
   -0.1010    1.2190    0.0000 C   0  0
    0.3120    0.5050    0.0000 C   0  0
    1.1370    0.5050    0.0000 O   0  0
   -0.1010   -0.2100    0.0000 N   0  0
    0.3120   -0.9240    0.0000 C   0  0
    1.1370   -0.9240    0.0000 C   0  0
    1.5490   -0.2100    0.0000 C   0  0
    2.3740   -0.2100    0.0000 C   0  0
    2.7870    0.5050    0.0000 N   0  0
    3.6120    0.5050    0.0000 C   0  0
    4.0240   -0.2100    0.0000 N   0  0
    4.0240    1.2190    0.0000 N   0  0
   -0.1010   -1.6390    0.0000 C   0  0
    0.3120   -2.3530    0.0000 O   0  0
   -0.9260   -1.6390    0.0000 C   0  0
   -1.4110   -0.9710    0.0000 S   0  0
   -2.1950   -1.2260    0.0000 C   0  0
   -2.9100   -0.8140    0.0000 C   0  0
   -3.6240   -1.2260    0.0000 C   0  0
   -3.6240   -2.0510    0.0000 C   0  0
   -2.9100   -2.4640    0.0000 C   0  0
   -2.1950   -2.0510    0.0000 C   0  0
   -1.4110   -2.3060    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 31  2  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02812

> <Synonyms>
(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide

> <Origin>
Drug

> <PreferredName>
(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide

> <Canonical_Smiles>
CC(=O)N1CC(O)CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2

> <MMDid>
37174

> <Molecular_Formula>
C20H26N6O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.173625

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -1.3810   -1.2920    0.0000 C   0  0
   -0.6670   -1.7050    0.0000 C   0  0
   -0.6670   -2.5300    0.0000 O   0  0
    0.0480   -1.2920    0.0000 N   0  0
    0.0480   -0.4680    0.0000 C   0  0
    0.7620   -0.0550    0.0000 C   0  0
    1.4770   -0.4680    0.0000 O   0  0
    0.7620    0.7700    0.0000 C   0  0
    1.4770    1.1820    0.0000 O   0  0
    0.0480    1.1820    0.0000 C   0  0
    0.0480    2.0070    0.0000 C   0  0
    0.7620    2.4200    0.0000 O   0  0
   -0.6670    0.7700    0.0000 O   0  0
   -0.6670   -0.0550    0.0000 C   0  0
   -1.3810   -0.4680    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02813

> <Synonyms>
2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone

> <Origin>
Drug

> <PreferredName>
2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1=O

> <MMDid>
37175

> <Molecular_Formula>
C8H13NO6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.074289

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    1.2010   -4.4330    0.0000 C   0  0
    0.6490   -3.8200    0.0000 C   0  0
    0.9040   -3.0350    0.0000 C   0  0
    0.3520   -2.4220    0.0000 C   0  0
    0.6070   -1.6380    0.0000 N   0  0
   -0.4550   -2.5940    0.0000 C   0  0
   -1.0070   -1.9810    0.0000 C   0  0
   -0.7520   -1.1960    0.0000 N   0  3
    0.0320   -0.9410    0.0000 C   0  0
    0.0320   -0.1160    0.0000 S   0  0
   -0.7520    0.1390    0.0000 C   0  0
   -1.0070    0.9240    0.0000 C   0  0
   -0.4550    1.5370    0.0000 C   0  0
   -0.7100    2.3210    0.0000 O   0  0
   -0.1580    2.9340    0.0000 P   0  0
   -0.7710    3.4860    0.0000 O   0  0
    0.4550    2.3820    0.0000 O   0  0
    0.3940    3.5470    0.0000 O   0  0
    1.2010    3.3760    0.0000 P   0  0
    1.3720    4.1830    0.0000 O   0  0
    1.0290    2.5690    0.0000 O   0  0
    2.0080    3.2040    0.0000 O   0  5
   -1.2370   -0.5290    0.0000 C   0  0
   -2.0620   -0.5290    0.0000 C   0  0
   -0.7100   -3.3780    0.0000 C   0  0
   -0.1580   -3.9910    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 26  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 25  2  0
  7  8  1  0
  8  9  2  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 23  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 23 24  1  0
 25 26  1  0
M  CHG  2   8   1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02814

> <Synonyms>
3'-Deazo-Thiamin Diphosphate

> <Origin>
Drug

> <PreferredName>
3'-Deazo-Thiamin Diphosphate

> <Canonical_Smiles>
Cc1cc(N)c(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)[O-])c2C)cn1

> <MMDid>
37176

> <Molecular_Formula>
C13H19N3O7P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.041897

$$$$

  SciTegic01210910592D

  9 10  0  0  0  0            999 V2000
    0.9460   -0.6670    0.0000 C   0  0
    1.4300    0.0000    0.0000 C   0  0
    0.9460    0.6670    0.0000 C   0  0
    0.1610    0.4120    0.0000 C   0  0
   -0.5540    0.8250    0.0000 C   0  0
   -1.2680    0.4120    0.0000 C   0  0
   -1.2680   -0.4120    0.0000 C   0  0
   -0.5540   -0.8250    0.0000 C   0  0
    0.1610   -0.4120    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02815

> <Synonyms>
Indene

> <Origin>
Drug

> <PreferredName>
Indene

> <Canonical_Smiles>
C1C=Cc2ccccc12

> <MMDid>
37177

> <Molecular_Formula>
C9H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.0626

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   -1.9160   -2.5000    0.0000 C   0  0
   -1.6620   -1.7160    0.0000 N   0  0
   -0.8770   -1.4600    0.0000 C   0  0
   -0.8770   -0.6360    0.0000 C   0  0
   -1.6620   -0.3810    0.0000 N   0  0
   -2.1460   -1.0480    0.0000 N   0  0
   -0.2090   -0.1510    0.0000 C   0  0
    0.5170   -0.5420    0.0000 S   0  0
    1.2760   -0.2170    0.0000 C   0  0
    1.4950    0.5780    0.0000 C   0  0
    1.0100    1.2450    0.0000 N   0  0
    0.1860    1.2820    0.0000 C   0  0
   -0.3570    0.6610    0.0000 C   0  0
   -1.1520    0.8810    0.0000 C   0  0
   -1.3600    1.6790    0.0000 O   0  0
    2.3070    0.7250    0.0000 C   0  0
    2.5850    1.5020    0.0000 O   0  0
    2.8400    0.0960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02816

> <Synonyms>
7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem

> <Origin>
Drug

> <PreferredName>
7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem

> <Canonical_Smiles>
Cn1cc(nn1)C2SC=C(NC=C2C=O)C(=O)O

> <MMDid>
37178

> <Molecular_Formula>
C10H10N4O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.047362

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    1.1430   -0.7700    0.0000 N   0  0
    0.4290   -1.1820    0.0000 C   0  0
   -0.2860   -0.7700    0.0000 C   0  0
   -0.2860    0.0550    0.0000 N   0  0
    0.4290    0.4680    0.0000 C   0  0
    0.4290    1.2920    0.0000 C   0  0
    1.1430    1.7050    0.0000 I   0  0
   -0.2860    1.7050    0.0000 C   0  0
   -0.2860    2.5300    0.0000 O   0  0
   -1.0000    1.2920    0.0000 N   0  0
   -1.0000    0.4680    0.0000 C   0  0
   -1.7150    0.0550    0.0000 O   0  0
    0.4290   -2.0070    0.0000 C   0  0
   -0.2860   -2.4200    0.0000 O   0  0
    1.1430   -2.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02818

> <Synonyms>
Iodo-Willardiine

> <Origin>
Drug

> <PreferredName>
Iodo-Willardiine

> <Canonical_Smiles>
NC(CN1C=C(I)C(=O)NC1=O)C(=O)O

> <MMDid>
37179

> <Molecular_Formula>
C7H8IN3O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.95595

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    2.4510   -2.5740    0.0000 C   0  0
    1.7360   -2.1610    0.0000 C   0  0
    1.7360   -1.3360    0.0000 C   0  0
    1.0220   -0.9240    0.0000 C   0  0
    0.3080   -1.3360    0.0000 C   0  0
   -0.4770   -1.0810    0.0000 N   0  0
   -0.9620   -1.7490    0.0000 C   0  0
   -0.4770   -2.4160    0.0000 N   0  0
    0.3080   -2.1610    0.0000 C   0  0
    1.0220   -2.5740    0.0000 C   0  0
   -0.7320   -0.2970    0.0000 C   0  0
   -0.2470    0.3710    0.0000 O   0  0
   -0.7320    1.0380    0.0000 C   0  0
   -0.4770    1.8230    0.0000 C   0  0
    0.3300    1.9940    0.0000 O   0  0
    0.5850    2.7790    0.0000 P   0  0
   -0.2000    3.0340    0.0000 O   0  0
    1.3690    2.5240    0.0000 O   0  0
    0.8400    3.5640    0.0000 O   0  0
   -1.5170    0.7830    0.0000 C   0  0
   -2.1840    1.2680    0.0000 O   0  0
   -1.5170   -0.0420    0.0000 C   0  0
   -2.1840   -0.5270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  6 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02819

> <Synonyms>
Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester

> <Origin>
Drug

> <PreferredName>
Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester

> <Canonical_Smiles>
Cc1ccc2c(c1)ncn2C3OC(COP(=O)(O)O)C(O)C3O

> <MMDid>
37180

> <Molecular_Formula>
C13H17N2O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.07734

$$$$

  SciTegic01210910592D

 70 78  0  0  1  0            999 V2000
   -1.7200    0.5800    0.0000 N   0  0
   -0.8940    0.5800    0.0000 C   0  0
   -0.4820   -0.1340    0.0000 O   0  0
   -0.4820    1.2950    0.0000 C   0  0
    0.3430    1.2950    0.0000 C   0  0
    0.7560    2.0090    0.0000 N   0  0
    0.3430    2.7240    0.0000 C   0  0
   -0.4820    2.7240    0.0000 C   0  0
   -0.8940    2.0090    0.0000 C   0  0
   -1.7200    2.0090    0.0000 N   0  0
   -2.2040    2.6770    0.0000 C   0  0
   -2.9890    2.4220    0.0000 C   0  0
   -3.7040    2.8340    0.0000 C   0  0
   -3.1200    3.4180    0.0000 S   0  0
   -4.4180    2.4220    0.0000 N   0  0
   -4.4180    1.5970    0.0000 C   0  0
   -3.7040    1.1840    0.0000 N   0  0
   -2.9890    1.5970    0.0000 C   0  0
   -2.2040    1.3420    0.0000 N   0  0
   -5.1320    2.8340    0.0000 C   0  0
   -5.1320    3.6590    0.0000 C   0  0
   -5.8470    4.0720    0.0000 O   0  0
   -4.4180    4.0720    0.0000 N   0  0
   -3.7360    3.6070    0.0000 C   0  0
   -2.9480    3.8500    0.0000 C   0  0
   -2.6470    4.6180    0.0000 C   0  0
   -3.0590    5.3330    0.0000 C   0  0
   -3.8750    5.4560    0.0000 C   0  0
   -4.4800    4.8950    0.0000 C   0  0
   -5.8470    2.4220    0.0000 C   0  0
   -6.5610    2.8340    0.0000 C   0  0
   -7.2760    2.4220    0.0000 C   0  0
   -7.2760    1.5970    0.0000 C   0  0
   -6.5610    1.1840    0.0000 C   0  0
   -5.8470    1.5970    0.0000 C   0  0
    1.5800    2.0090    0.0000 C   0  0
    2.0650    1.3420    0.0000 O   0  0
    2.8500    1.5970    0.0000 C   0  0
    3.5180    1.1120    0.0000 C   0  0
    3.4310    0.2920    0.0000 O   0  0
    4.0990   -0.1930    0.0000 P   0  0
    4.5840    0.4740    0.0000 O   0  0
    3.6140   -0.8610    0.0000 O   0  5
    4.7660   -0.6780    0.0000 O   0  0
    4.6800   -1.4990    0.0000 P   0  0
    5.5000   -1.5850    0.0000 O   0  0
    3.8590   -1.4130    0.0000 O   0  5
    4.5940   -2.3190    0.0000 O   0  0
    3.8400   -2.6550    0.0000 C   0  0
    3.7540   -3.4750    0.0000 C   0  0
    3.0390   -3.8880    0.0000 O   0  0
    3.2110   -4.6950    0.0000 C   0  0
    4.0310   -4.7810    0.0000 C   0  0
    4.4440   -5.4960    0.0000 O   0  5
    4.3670   -4.0270    0.0000 C   0  0
    5.1740   -3.8560    0.0000 O   0  5
    2.6590   -5.3080    0.0000 N   0  0
    1.8380   -5.2220    0.0000 C   0  0
    1.5030   -5.9750    0.0000 N   0  0
    2.1160   -6.5270    0.0000 C   0  0
    2.1160   -7.3520    0.0000 C   0  0
    1.4010   -7.7650    0.0000 N   0  0
    2.8300   -7.7650    0.0000 N   0  0
    3.5450   -7.3520    0.0000 C   0  0
    3.5450   -6.5270    0.0000 N   0  0
    2.8300   -6.1150    0.0000 C   0  0
    2.8500    2.4220    0.0000 C   0  0
    3.5180    2.9070    0.0000 O   0  0
    2.0650    2.6770    0.0000 C   0  0
    1.8100    3.4610    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6 36  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 20 30  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 69  1  0
 37 38  1  0
 38 39  1  0
 38 67  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 52 53  1  0
 52 57  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 66  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 66  2  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
M  CHG  4  43  -1  47  -1  54  -1  56  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02820

> <Synonyms>
1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct

> <Origin>
Drug

> <PreferredName>
1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1n2cc3C(=S)N(C=Nc3n2)C(C(=O)N4CCCCCC4)c5ccccc5)C6OC(COP(=O)([O-])OP(=O)([O-])OCC7OC(C([O-])C7[O-])n8cnc9c(N)ncnc89)C(O)C6O

> <MMDid>
37181

> <Molecular_Formula>
C40H44N12O15P2S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
12

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1026.222312

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.6350   -1.8330    0.0000 O   0  0
   -0.0790   -1.4210    0.0000 C   0  0
   -0.0790   -0.5960    0.0000 C   0  0
    0.6350   -0.1830    0.0000 C   0  0
    0.6350    0.6420    0.0000 C   0  0
   -0.0790    1.0540    0.0000 C   0  0
   -0.0790    1.8790    0.0000 Br  0  0
   -0.7940    0.6420    0.0000 C   0  0
   -0.7940   -0.1830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02822

> <Synonyms>
Para-Bromobenzyl Alcohol

> <Origin>
Drug

> <PreferredName>
Para-Bromobenzyl Alcohol

> <Canonical_Smiles>
OCc1ccc(Br)cc1

> <MMDid>
37182

> <Molecular_Formula>
C7H7BrO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.9680276

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.4640   -3.0320    0.0000 C   0  0
    0.4640   -2.2070    0.0000 C   0  0
    1.1790   -1.7940    0.0000 N   0  0
    1.1790   -0.9690    0.0000 C   0  0
    0.4640   -0.5570    0.0000 C   0  0
    0.4640    0.2680    0.0000 C   0  0
    1.1790    0.6810    0.0000 O   0  0
    1.1790    1.5060    0.0000 P   0  0
    0.3540    1.5060    0.0000 O   0  0
    2.0040    1.5060    0.0000 O   0  0
    1.1790    2.3310    0.0000 O   0  0
   -0.2500   -0.9690    0.0000 C   0  0
   -0.9640   -0.5570    0.0000 C   0  0
   -0.9640    0.2680    0.0000 N   0  0
   -1.6790    0.6810    0.0000 C   0  0
   -1.6790    1.5060    0.0000 C   0  0
   -0.9640    1.9180    0.0000 O   0  0
   -2.3940    1.9180    0.0000 O   0  0
   -0.2500   -1.7940    0.0000 C   0  0
   -0.9640   -2.2070    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02824

> <Synonyms>
N-Pyridoxyl-Glycine-5-Monophosphate

> <Origin>
Drug

> <PreferredName>
N-Pyridoxyl-Glycine-5-Monophosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O

> <MMDid>
37183

> <Molecular_Formula>
C10H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.06169

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
M  CHG  1   4  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02825

> <Synonyms>
Methylphosphonic Acid Ester Group

> <Origin>
Drug

> <PreferredName>
Methylphosphonic Acid Ester Group

> <Canonical_Smiles>
CP(=O)[O-]

> <MMDid>
37184

> <Molecular_Formula>
CH4O2P

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
78.994343

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    3.2150    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02826

> <Synonyms>
Decane

> <Origin>
Drug

> <PreferredName>
Decane

> <Canonical_Smiles>
CCCCCCCCCC

> <MMDid>
37185

> <Molecular_Formula>
C10H22

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.17215

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    3.2850   -1.5090    0.0000 O   0  0
    2.8730   -0.7940    0.0000 C   0  0
    3.2850   -0.0800    0.0000 O   0  0
    2.0480   -0.7940    0.0000 C   0  0
    1.6350   -0.0800    0.0000 O   0  0
    1.6350   -1.5090    0.0000 N   0  0
    0.8100   -1.5090    0.0000 C   0  0
    0.3250   -0.8420    0.0000 S   0  0
   -0.4600   -1.0960    0.0000 C   0  0
   -1.1740   -0.6840    0.0000 C   0  0
   -1.1740    0.1410    0.0000 C   0  0
   -0.4600    0.5540    0.0000 O   0  0
   -0.4600    1.3780    0.0000 C   0  0
    0.2080    1.8640    0.0000 N   0  0
   -0.0470    2.6480    0.0000 S   0  0
    0.2190    3.4290    0.0000 O   0  0
    0.6140    3.1420    0.0000 O   0  0
   -0.8720    2.6480    0.0000 C   0  0
   -1.4240    3.2610    0.0000 C   0  0
   -2.2310    3.0900    0.0000 C   0  0
   -2.4860    2.3050    0.0000 C   0  0
   -1.9340    1.6920    0.0000 C   0  0
   -1.1270    1.8640    0.0000 C   0  0
   -1.8880   -1.0960    0.0000 O   0  0
   -1.8880   -1.9220    0.0000 C   0  0
   -1.1740   -2.3340    0.0000 C   0  0
   -0.4600   -1.9220    0.0000 C   0  0
    0.3250   -2.1760    0.0000 C   0  0
    0.5800   -2.9610    0.0000 C   0  0
    1.3870   -3.1330    0.0000 O   0  0
    0.0280   -3.5740    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 28  2  0
  8  9  1  0
  9 10  1  0
  9 27  2  0
 10 11  1  0
 10 24  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 23  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02827

> <Synonyms>
7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1sc2C(COC3=NS(=O)(=O)c4ccccc34)OCCc2c1C(=O)O

> <MMDid>
37186

> <Molecular_Formula>
C18H14N2O9S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.014075

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   -1.3500   -1.0540    0.0000 O   0  0
   -1.3500   -0.2290    0.0000 C   0  0
   -2.0640    0.1830    0.0000 O   0  0
   -0.6350    0.1830    0.0000 C   0  0
    0.0790   -0.2290    0.0000 C   0  0
    0.7940    0.1830    0.0000 C   0  0
    0.7940    1.0080    0.0000 O   0  0
    1.5080   -0.2290    0.0000 C   0  0
    2.2230    0.1830    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02828

> <Synonyms>
5-Fluorolevulinic Acid

> <Origin>
Drug

> <PreferredName>
5-Fluorolevulinic Acid

> <Canonical_Smiles>
OC(=O)CCC(=O)CF

> <MMDid>
37187

> <Molecular_Formula>
C5H7FO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.0379232

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
    1.9450   -1.3980    0.0000 C   0  0
    1.2300   -1.8100    0.0000 C   0  0
    1.2300   -2.6350    0.0000 O   0  0
    0.5160   -1.3980    0.0000 N   0  0
    0.5160   -0.5730    0.0000 C   0  0
    1.2300   -0.1600    0.0000 C   0  0
    1.2300    0.6650    0.0000 C   0  0
    0.5160    1.0770    0.0000 C   0  0
   -0.1980    0.6650    0.0000 C   0  0
   -0.1980   -0.1600    0.0000 C   0  0
   -0.9130   -0.5730    0.0000 N   0  0
   -1.6270   -0.1600    0.0000 C   0  0
   -1.6270    0.6650    0.0000 O   0  0
   -2.3420   -0.5730    0.0000 C   0  0
   -3.0560   -0.1600    0.0000 N   0  3
    0.5160    1.9020    0.0000 C   0  0
   -0.1980    2.3150    0.0000 O   0  0
    1.2300    2.3150    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
M  CHG  1  15   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02829

> <Synonyms>
4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid

> <Origin>
Drug

> <PreferredName>
4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O

> <MMDid>
37188

> <Molecular_Formula>
C11H14N3O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
252.098981

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    5.9430   -1.3350    0.0000 N   0  0
    5.2750   -0.8500    0.0000 C   0  0
    5.3610   -0.0300    0.0000 O   0  0
    4.5220   -1.1860    0.0000 C   0  0
    3.8070   -0.7730    0.0000 C   0  0
    3.1940   -1.3250    0.0000 N   0  0
    3.5300   -2.0790    0.0000 C   0  0
    4.3500   -1.9920    0.0000 N   0  0
    2.3870   -1.1540    0.0000 C   0  0
    1.8350   -1.7670    0.0000 C   0  0
    2.0900   -2.5510    0.0000 O   0  0
    2.1320   -0.3690    0.0000 C   0  0
    1.3250   -0.1970    0.0000 C   0  0
    1.0700    0.5870    0.0000 N   0  0
    1.5550    1.2550    0.0000 C   0  0
    1.0700    1.9220    0.0000 C   0  0
    0.2860    1.6670    0.0000 C   0  0
   -0.4290    2.0800    0.0000 C   0  0
   -1.1430    1.6670    0.0000 C   0  0
   -1.1430    0.8420    0.0000 C   0  0
   -1.8580    0.4300    0.0000 N   0  0
   -2.5720    0.8420    0.0000 C   0  0
   -2.5720    1.6670    0.0000 O   0  0
   -3.2870    0.4300    0.0000 N   0  0
   -4.0010    0.8420    0.0000 C   0  0
   -4.7160    0.4300    0.0000 C   0  0
   -5.4300    0.8420    0.0000 C   0  0
   -6.1450    0.4300    0.0000 C   0  0
   -6.1450   -0.3950    0.0000 C   0  0
   -5.4300   -0.8080    0.0000 C   0  0
   -4.7160   -0.3950    0.0000 C   0  0
   -0.4290    0.4300    0.0000 C   0  0
    0.2860    0.8420    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 33  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 33  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 32  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02830

> <Synonyms>
FR236913

> <Origin>
Drug

> <PreferredName>
FR236913

> <Canonical_Smiles>
NC(=O)c1cn(cn1)C(CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23

> <MMDid>
37189

> <Molecular_Formula>
C24H26N6O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.206639

$$$$

  SciTegic01210910592D

 63 70  0  0  1  0            999 V2000
    2.5290    1.3820    0.0000 C   0  0
    1.8090    0.9620    0.0000 C   0  0
    2.6380    0.5510    0.0000 C   0  0
    3.4170    0.9350    0.0000 C   0  0
    3.7250    1.7240    0.0000 O   0  0
    4.1910    0.6520    0.0000 O   0  0
    1.1930    1.6570    0.0000 C   0  0
    0.4100    1.3860    0.0000 C   0  0
   -0.2570    1.7700    0.0000 C   0  0
   -0.9700    1.4240    0.0000 C   0  0
   -1.0210    0.5710    0.0000 N   0  0
   -1.8230    0.4010    0.0000 C   0  0
   -2.1050   -0.3800    0.0000 C   0  0
   -1.5870   -1.0650    0.0000 C   0  0
   -0.8680   -0.9250    0.0000 N   0  0
   -0.5060   -1.7780    0.0000 C   0  0
    0.0950   -1.9030    0.0000 C   0  0
    0.6050   -1.3860    0.0000 C   0  0
    0.3200   -0.5700    0.0000 N   0  0
    1.4360   -0.6650    0.0000 C   0  0
    1.0100   -0.1530    0.0000 C   0  0
    1.8440    0.2490    0.0000 C   0  0
    1.2890    1.0160    0.0000 C   0  0
    1.7660    1.8200    0.0000 C   0  0
    2.4680    2.3460    0.0000 O   0  0
    0.9040    2.2070    0.0000 O   0  0
    1.3400   -1.2710    0.0000 C   0  0
    2.1250   -1.1280    0.0000 C   0  0
    1.4390   -2.0730    0.0000 C   0  0
    2.2120   -2.3420    0.0000 C   0  0
    2.9320   -1.9200    0.0000 O   0  0
    2.4510   -3.1290    0.0000 O   0  0
    1.6490   -0.2620    0.0000 C   0  0
    1.2900    0.4420    0.0000 C   0  0
    0.4100    0.5980    0.0000 N   0  0
   -0.2510   -0.0990    0.0000 Fe  0  0
   -0.8930   -2.3140    0.0000 C   0  0
   -0.3450   -3.0180    0.0000 C   0  0
    0.4340   -3.4110    0.0000 C   0  0
    1.1630   -3.0400    0.0000 O   0  0
    0.9360   -4.0870    0.0000 O   0  0
   -1.6540   -1.9450    0.0000 C   0  0
   -2.0060   -2.6480    0.0000 C   0  0
   -1.5870   -3.3460    0.0000 C   0  0
   -2.1830   -3.9170    0.0000 C   0  0
   -2.9810   -3.7080    0.0000 O   0  0
   -1.9430   -4.7060    0.0000 O   0  0
   -2.2450    1.1400    0.0000 C   0  0
   -1.7170    1.7620    0.0000 C   0  0
   -1.8150    2.5860    0.0000 C   0  0
   -2.6110    2.7760    0.0000 C   0  0
   -3.2960    2.3220    0.0000 O   0  0
   -2.8210    3.5710    0.0000 O   0  0
   -3.0260    1.0750    0.0000 C   0  0
   -3.4640    0.3960    0.0000 C   0  0
   -4.2750    0.5140    0.0000 C   0  0
   -4.6180    1.2610    0.0000 O   0  0
   -4.7130   -0.1830    0.0000 O   0  0
    1.5280    2.4770    0.0000 C   0  0
    1.1480    3.2190    0.0000 C   0  0
    1.5730    3.9290    0.0000 C   0  0
    2.3890    3.8280    0.0000 O   0  0
    0.9120    4.4240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  2 34  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  2  0
  7 59  1  0
  8  9  1  0
  8 35  1  0
  9 10  2  0
 10 11  1  0
 10 49  1  0
 11 12  1  0
 11 36  1  0
 12 13  2  0
 12 48  1  0
 13 14  1  0
 14 15  1  0
 14 42  2  0
 15 16  1  0
 15 36  1  0
 16 17  1  0
 16 37  2  0
 17 18  2  0
 18 19  1  0
 18 27  1  0
 19 20  1  0
 19 36  1  0
 20 21  2  0
 20 33  1  0
 21 22  1  0
 21 27  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 48 49  2  0
 48 54  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02832

> <Synonyms>
Siroheme

> <Origin>
Drug

> <PreferredName>
Siroheme

> <Canonical_Smiles>
CC1(CC(=O)O)C(=C2C=C3N4C(=Cc5c(CCC(=O)O)c(CC(=O)O)c6C=C7N8C(=C(CCC(=O)O)C7(C)CC(=O)O)C=C1N2[Fe]48n56)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O

> <MMDid>
37190

> <Molecular_Formula>
C42H42FeN4O16

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
912.1992008

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    2.2610   -0.5890    0.0000 C   0  0
    2.5160    0.1950    0.0000 C   0  0
    3.3000    0.4500    0.0000 N   0  0
    3.3000    1.2750    0.0000 C   0  0
    3.9680    1.7600    0.0000 N   0  0
    2.5160    1.5300    0.0000 S   0  0
    2.0310    0.8630    0.0000 C   0  0
    1.2060    0.8630    0.0000 C   0  0
    0.7930    1.5770    0.0000 C   0  0
   -0.0320    1.5770    0.0000 C   0  0
   -0.4440    0.8630    0.0000 N   0  0
   -0.0320    0.1480    0.0000 C   0  0
   -0.4440   -0.5660    0.0000 N   0  0
   -1.2690   -0.5660    0.0000 C   0  0
   -1.6820    0.1480    0.0000 C   0  0
   -2.5070    0.1480    0.0000 C   0  0
   -2.9190   -0.5660    0.0000 C   0  0
   -2.5070   -1.2810    0.0000 C   0  0
   -1.6820   -1.2810    0.0000 C   0  0
   -2.9190   -1.9950    0.0000 N   0  3
   -2.5070   -2.7100    0.0000 O   0  5
   -3.7440   -1.9950    0.0000 O   0  0
    0.7930    0.1480    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 23  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  2  20   1  21  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02833

> <Synonyms>
[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine

> <Origin>
Drug

> <PreferredName>
[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine

> <Canonical_Smiles>
Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+](=O)[O-])n2

> <MMDid>
37191

> <Molecular_Formula>
C14H12N6O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.074245

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    3.4340   -1.3480    0.0000 O   0  0
    3.8470   -0.6340    0.0000 C   0  0
    4.6720   -0.6340    0.0000 O   0  0
    3.4340    0.0800    0.0000 C   0  0
    2.6090    0.0800    0.0000 O   0  0
    2.1970    0.7950    0.0000 C   0  0
    2.6090    1.5090    0.0000 C   0  0
    2.1970    2.2240    0.0000 C   0  0
    2.6090    2.9380    0.0000 F   0  0
    1.3720    2.2240    0.0000 C   0  0
    0.9590    1.5090    0.0000 C   0  0
    1.3720    0.7950    0.0000 C   0  0
    0.9590    0.0800    0.0000 C   0  0
    1.3720   -0.6340    0.0000 O   0  0
    0.1340    0.0800    0.0000 N   0  0
   -0.2780   -0.6340    0.0000 C   0  0
   -1.1030   -0.6340    0.0000 C   0  0
   -1.5880    0.0340    0.0000 S   0  0
   -2.3730   -0.2220    0.0000 C   0  0
   -3.0870    0.1910    0.0000 C   0  0
   -3.0870    1.0160    0.0000 F   0  0
   -3.8020   -0.2220    0.0000 C   0  0
   -3.8020   -1.0460    0.0000 C   0  0
   -4.5160   -1.4590    0.0000 F   0  0
   -3.0870   -1.4590    0.0000 C   0  0
   -3.0870   -2.2840    0.0000 F   0  0
   -2.3730   -1.0460    0.0000 C   0  0
   -1.5880   -1.3010    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 28  2  0
 18 19  1  0
 19 20  1  0
 19 27  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02834

> <Synonyms>
IDD552

> <Origin>
Drug

> <PreferredName>
IDD552

> <Canonical_Smiles>
OC(=O)COc1cc(F)ccc1C(=O)NCc2nc3c(F)c(F)cc(F)c3s2

> <MMDid>
37192

> <Molecular_Formula>
C17H10F4N2O4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.0297418

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -0.4290   -2.1450    0.0000 O   0  0
   -0.4290   -1.3200    0.0000 C   0  0
    0.2860   -0.9080    0.0000 C   0  0
    1.0000   -1.3200    0.0000 O   0  0
    0.2860   -0.0820    0.0000 C   0  0
    1.0000    0.3300    0.0000 C   0  0
    1.7150   -0.0820    0.0000 O   0  0
    2.4290    0.3300    0.0000 P   0  0
    2.0170    1.0440    0.0000 O   0  0
    2.8420   -0.3840    0.0000 O   0  0
    3.1440    0.7420    0.0000 O   0  0
   -0.4290    0.3300    0.0000 O   0  0
   -1.1430   -0.0820    0.0000 C   0  0
   -1.8580    0.3300    0.0000 O   0  0
   -1.8580    1.1550    0.0000 P   0  0
   -2.6830    1.1550    0.0000 O   0  0
   -1.0330    1.1550    0.0000 O   0  0
   -1.8580    1.9800    0.0000 O   0  5
   -1.1430   -0.9080    0.0000 C   0  0
   -1.8580   -1.3200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 19 20  1  0
M  CHG  1  18  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02835

> <Synonyms>
Alpha-D-Glucose 1,6-Bisphosphate

> <Origin>
Drug

> <PreferredName>
Alpha-D-Glucose 1,6-Bisphosphate

> <Canonical_Smiles>
OC1C(O)C(COP(=O)(O)O)OC(OP(=O)(O)[O-])C1O

> <MMDid>
37193

> <Molecular_Formula>
C6H13O12P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
338.98768

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    2.5080   -1.3910    0.0000 N   0  0
    1.7930   -1.8030    0.0000 C   0  0
    1.0780   -1.3910    0.0000 N   0  0
    0.3640   -1.8030    0.0000 C   0  0
   -0.4210   -1.5480    0.0000 N   0  0
   -0.9060   -2.2160    0.0000 C   0  0
   -0.4210   -2.8830    0.0000 N   0  0
    0.3640   -2.6280    0.0000 C   0  0
    1.0780   -3.0410    0.0000 C   0  0
    1.0780   -3.8660    0.0000 O   0  0
    1.7930   -2.6280    0.0000 N   0  0
   -0.6760   -0.7640    0.0000 C   0  0
   -0.1910   -0.0960    0.0000 O   0  0
   -0.6760    0.5710    0.0000 C   0  0
   -0.4210    1.3560    0.0000 C   0  0
    0.3860    1.5270    0.0000 O   0  0
    0.6410    2.3120    0.0000 P   0  0
   -0.1430    2.5670    0.0000 O   0  0
    1.4260    2.0570    0.0000 O   0  0
    0.8960    3.0970    0.0000 O   0  0
    1.7030    3.2680    0.0000 P   0  0
    1.5320    4.0750    0.0000 O   0  0
    1.8750    2.4610    0.0000 O   0  0
    2.5100    3.4400    0.0000 O   0  0
   -1.4600    0.3160    0.0000 C   0  0
   -2.2450    0.5710    0.0000 O   0  0
   -2.7300   -0.0960    0.0000 P   0  0
   -3.5180   -0.3400    0.0000 O   0  0
   -3.5180    0.1480    0.0000 O   0  0
   -2.2450   -0.7640    0.0000 O   0  0
   -1.4600   -0.5090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02836

> <Synonyms>
Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate

> <Origin>
Drug

> <PreferredName>
Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C4OP(=O)(O)OC34)C(=O)N1

> <MMDid>
37194

> <Molecular_Formula>
C10H14N5O13P3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.980101

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.3400   -1.9080    0.0000 O   0  0
    0.6250   -1.4950    0.0000 C   0  0
    0.6250   -0.6700    0.0000 C   0  0
    1.3400   -0.2580    0.0000 O   0  0
    1.3400    0.5670    0.0000 C   0  0
    2.0540    0.9800    0.0000 O   0  0
    0.6250    0.9800    0.0000 C   0  0
    0.6250    1.8050    0.0000 O   0  0
   -0.0890    0.5670    0.0000 C   0  0
   -0.8040    0.9800    0.0000 O   0  0
   -0.0890   -0.2580    0.0000 C   0  0
   -0.8040   -0.6700    0.0000 O   0  0
   -1.5180   -0.2580    0.0000 S   0  0
   -1.9310   -0.9720    0.0000 O   0  0
   -1.1060    0.4570    0.0000 O   0  0
   -2.2330    0.1550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02837
DB03377

> <Synonyms>
O4-Sulfonylgalactose
D-Galactose-4-Sulfate Group

> <Origin>
Drug
Drug

> <PreferredName>
O4-Sulfonylgalactose

> <Canonical_Smiles>
OCC1OC(O)C(O)C(O)C1OS(=O)(=O)O

> <MMDid>
37195

> <Molecular_Formula>
C6H12O9S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.020206

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   -1.4330    0.2340    0.0000 O   0  5
   -0.7990   -0.2940    0.0000 C   0  0
   -0.9390   -1.1070    0.0000 O   0  0
   -0.0240   -0.0090    0.0000 C   0  0
    0.6610   -0.4680    0.0000 N   0  3
    1.3090    0.0430    0.0000 C   0  0
    1.0240    0.8170    0.0000 C   0  0
    0.2000    0.7850    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   1  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02838

> <Synonyms>
3,4-Dihydro-2h-Pyrrolium-5-Carboxylate

> <Origin>
Drug

> <PreferredName>
3,4-Dihydro-2h-Pyrrolium-5-Carboxylate

> <Canonical_Smiles>
[O-]C(=O)C1=[NH+]CCC1

> <MMDid>
37196

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.8530   -3.3370    0.0000 C   0  0
    0.0680   -3.0820    0.0000 C   0  0
   -0.1030   -2.2760    0.0000 C   0  0
    0.5100   -1.7230    0.0000 C   0  0
    0.3380   -0.9160    0.0000 C   0  0
   -0.4460   -0.6620    0.0000 C   0  0
   -0.6180    0.1450    0.0000 O   0  0
   -1.0600   -1.2140    0.0000 C   0  0
   -0.8880   -2.0210    0.0000 C   0  0
   -1.5010   -2.5730    0.0000 O   0  0
    0.9510   -0.3640    0.0000 C   0  0
    1.7580   -0.5360    0.0000 N   0  0
    2.1710    0.1780    0.0000 N   0  0
    1.6190    0.7920    0.0000 C   0  0
    1.7900    1.5990    0.0000 C   0  0
    1.1770    2.1510    0.0000 O   0  0
    2.5750    1.8540    0.0000 O   0  0
    0.8650    0.4560    0.0000 C   0  0
    0.1500    0.8680    0.0000 C   0  0
    0.1500    1.6940    0.0000 C   0  0
   -0.5640    2.1060    0.0000 C   0  0
   -1.2780    1.6940    0.0000 C   0  0
   -2.0630    1.9480    0.0000 O   0  0
   -2.5480    1.2810    0.0000 C   0  0
   -2.0630    0.6140    0.0000 O   0  0
   -1.2780    0.8680    0.0000 C   0  0
   -0.5640    0.4560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 18  2  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 19 20  1  0
 19 27  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 26  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02840

> <Synonyms>
4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid

> <Canonical_Smiles>
CCc1cc(c(O)cc1O)c2n[nH]c(C(=O)O)c2c3ccc4OCOc4c3

> <MMDid>
37197

> <Molecular_Formula>
C19H16N2O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.100838

$$$$

  SciTegic01210910592D

 20 21  0  0  0  0            999 V2000
    3.1790    0.2270    0.0000 C   0  0
    2.4650    0.6390    0.0000 C   0  0
    1.7500    0.2270    0.0000 O   0  0
    1.0360    0.6390    0.0000 C   0  0
    1.0360    1.4640    0.0000 C   0  0
    0.3220    1.8770    0.0000 C   0  0
   -0.3930    1.4640    0.0000 C   0  0
   -1.1070    1.8770    0.0000 C   0  0
   -1.8220    1.4640    0.0000 C   0  0
   -1.8220    0.6390    0.0000 C   0  0
   -1.1070    0.2270    0.0000 C   0  0
   -0.3930    0.6390    0.0000 C   0  0
    0.3220    0.2270    0.0000 C   0  0
    0.3220   -0.5980    0.0000 C   0  0
    1.0360   -1.0110    0.0000 O   0  0
   -0.3930   -1.0110    0.0000 N   0  0
   -0.3930   -1.8360    0.0000 C   0  0
   -1.1070   -2.2480    0.0000 B   0  0
   -1.8220   -1.8360    0.0000 O   0  0
   -1.1070   -3.0730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02841

> <Synonyms>
[(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid

> <Origin>
Drug

> <PreferredName>
[(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid

> <Canonical_Smiles>
CCOc1ccc2ccccc2c1C(=O)NCB(O)O

> <MMDid>
37198

> <Molecular_Formula>
C14H16BNO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.120871

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    3.3040   -2.9390    0.0000 C   0  0
    2.5900   -3.3520    0.0000 N   0  0
    2.5900   -4.1770    0.0000 C   0  0
    1.8760   -2.9390    0.0000 C   0  0
    1.8760   -2.1140    0.0000 C   0  0
    1.1610   -1.7020    0.0000 C   0  0
    1.1610   -0.8770    0.0000 N   0  0
    0.4460   -0.4640    0.0000 C   0  0
   -0.2680   -0.8770    0.0000 O   0  0
    0.4460    0.3610    0.0000 C   0  0
    1.1610    0.7730    0.0000 C   0  0
    1.1610    1.5980    0.0000 C   0  0
    0.4460    2.0110    0.0000 C   0  0
   -0.2680    1.5980    0.0000 C   0  0
   -0.9820    2.0110    0.0000 C   0  0
   -0.9820    2.8360    0.0000 N   0  0
   -1.6970    1.5980    0.0000 C   0  0
   -2.4110    2.0110    0.0000 C   0  0
   -3.1260    1.5980    0.0000 C   0  0
   -3.1260    0.7730    0.0000 C   0  0
   -2.4110    0.3610    0.0000 C   0  0
   -1.6970    0.7730    0.0000 C   0  0
   -0.9820    0.3610    0.0000 N   0  0
   -0.2680    0.7730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 24  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 24  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02842

> <Synonyms>
Aminacrine

> <Origin>
Drug

> <PreferredName>
Aminacrine

> <Canonical_Smiles>
CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12

> <MMDid>
37199

> <Molecular_Formula>
C19H22N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.179361

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
    5.9160   -1.6630    0.0000 N   0  0
    5.2490   -1.1780    0.0000 C   0  0
    4.4950   -1.5140    0.0000 C   0  0
    3.8280   -1.0290    0.0000 C   0  0
    3.0740   -1.3640    0.0000 C   0  0
    2.4060   -0.8790    0.0000 C   0  0
    1.6530   -1.2150    0.0000 C   0  0
    0.9850   -0.7300    0.0000 S   0  0
    0.2320   -1.0660    0.0000 C   0  0
   -0.4360   -0.5810    0.0000 C   0  0
   -0.4360    0.2440    0.0000 O   0  0
   -1.2200    0.4990    0.0000 C   0  0
   -1.7050   -0.1680    0.0000 C   0  0
   -2.5300   -0.1680    0.0000 O   0  0
   -1.2200   -0.8360    0.0000 C   0  0
   -1.4750   -1.6200    0.0000 O   0  0
   -1.4750    1.2840    0.0000 N   0  0
   -0.9900    1.9510    0.0000 C   0  0
   -1.4750    2.6190    0.0000 N   0  0
   -2.2600    2.3640    0.0000 C   0  0
   -2.9740    2.7760    0.0000 C   0  0
   -2.9740    3.6010    0.0000 N   0  0
   -3.6890    2.3640    0.0000 N   0  0
   -3.6890    1.5390    0.0000 C   0  0
   -2.9740    1.1260    0.0000 N   0  0
   -2.2600    1.5390    0.0000 C   0  0
    1.5660   -2.0350    0.0000 C   0  0
    2.2340   -2.5200    0.0000 C   0  0
    2.1480   -3.3410    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 27  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  1  0
 17 26  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02844

> <Synonyms>
S-Adenosyl-1,8-Diamino-3-Thiooctane

> <Origin>
Drug

> <PreferredName>
S-Adenosyl-1,8-Diamino-3-Thiooctane

> <Canonical_Smiles>
NCCCCC\C(=C/CN)\SCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37200

> <Molecular_Formula>
C18H29N7O3S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.205259

$$$$

  SciTegic01210910592D

  4  3  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02845
DB04390

> <Synonyms>
Methylphosphinic Acid
Methyl Phosphinic Acid

> <Origin>
Drug
Drug

> <PreferredName>
Methylphosphinic Acid

> <Canonical_Smiles>
CP(=O)O

> <MMDid>
37201

> <Molecular_Formula>
CH5O2P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
80.002717

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
   -0.9390    1.1070    0.0000 O   0  0
   -0.7990    0.2940    0.0000 C   0  0
   -1.4330   -0.2340    0.0000 O   0  0
   -0.0240    0.0090    0.0000 C   0  0
    0.2000   -0.7850    0.0000 C   0  0
    1.0240   -0.8170    0.0000 S   0  0
    1.3090   -0.0430    0.0000 C   0  0
    0.6610    0.4680    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02846

> <Synonyms>
Thioproline

> <Origin>
Drug

> <PreferredName>
Thioproline

> <Canonical_Smiles>
OC(=O)C1CSCN1

> <MMDid>
37202

> <Molecular_Formula>
C4H7NO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.01975

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.6250   -1.0830    0.0000 C   0  0
   -0.6250   -0.2580    0.0000 C   0  0
   -1.3400    0.1550    0.0000 O   0  0
    0.0890    0.1550    0.0000 C   0  0
   -0.3230    0.8690    0.0000 C   0  0
    0.5020   -0.5600    0.0000 O   0  0
    0.8040    0.5670    0.0000 C   0  0
    1.5180    0.1550    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02847

> <Synonyms>
(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol

> <Origin>
Drug

> <PreferredName>
(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol

> <Canonical_Smiles>
CC(O)C(C)(O)CN

> <MMDid>
37203

> <Molecular_Formula>
C5H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.094629

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    3.2860    3.8460    0.0000 C   0  0
    2.5710    3.4340    0.0000 C   0  0
    2.5710    2.6090    0.0000 O   0  0
    1.8570    2.1960    0.0000 C   0  0
    1.1420    2.6090    0.0000 C   0  0
    0.4280    2.1960    0.0000 C   0  0
   -0.2870    2.6090    0.0000 N   0  0
   -1.0010    2.1960    0.0000 C   0  0
   -1.0010    1.3710    0.0000 N   0  0
   -0.2870    0.9590    0.0000 C   0  0
   -0.2870    0.1340    0.0000 N   0  0
   -1.0010   -0.2790    0.0000 C   0  0
   -1.7160    0.1340    0.0000 C   0  0
   -2.4300   -0.2790    0.0000 C   0  0
   -2.4300   -1.1040    0.0000 C   0  0
   -1.7160   -1.5160    0.0000 C   0  0
   -1.0010   -1.1040    0.0000 C   0  0
   -1.7160   -2.3410    0.0000 C   0  0
   -2.3830   -2.8260    0.0000 C   0  0
   -2.1280   -3.6110    0.0000 S   0  0
   -1.3030   -3.6110    0.0000 C   0  0
   -0.8180   -4.2780    0.0000 C   0  0
   -1.1540   -5.0320    0.0000 O   0  0
   -1.0480   -2.8260    0.0000 N   0  0
    0.4280    1.3710    0.0000 C   0  0
    1.1420    0.9590    0.0000 C   0  0
    1.8570    1.3710    0.0000 C   0  0
    2.5710    0.9590    0.0000 O   0  0
    2.5710    0.1340    0.0000 C   0  0
    3.2860   -0.2790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 27  2  0
  5  6  2  0
  6  7  1  0
  6 25  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 25  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 24  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 24  2  0
 22 23  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02848

> <Synonyms>
{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol

> <Origin>
Drug

> <PreferredName>
{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol

> <Canonical_Smiles>
CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC

> <MMDid>
37204

> <Molecular_Formula>
C22H22N4O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.141262

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   -2.3660    1.0690    0.0000 C   0  0
   -1.7610    0.5080    0.0000 C   0  0
   -1.9440   -0.2960    0.0000 N   0  0
   -1.3390   -0.8570    0.0000 C   0  0
   -0.5500   -0.6130    0.0000 C   0  0
    0.0550   -1.1730    0.0000 C   0  0
   -0.1280   -1.9780    0.0000 O   0  0
    0.4770   -2.5390    0.0000 P   0  0
    1.0380   -1.9330    0.0000 O   0  0
   -0.0840   -3.1440    0.0000 O   0  0
    1.0820   -3.0990    0.0000 O   0  0
   -0.3680    0.1920    0.0000 C   0  0
    0.4210    0.4360    0.0000 C   0  0
    0.6040    1.2400    0.0000 N   0  0
    1.3920    1.4840    0.0000 C   0  0
    2.1060    1.0710    0.0000 C   0  0
    2.1060    1.8960    0.0000 C   0  0
    0.6040    1.7280    0.0000 C   0  0
   -0.0020    1.1670    0.0000 O   0  0
    0.4210    2.5320    0.0000 O   0  0
   -0.9730    0.7520    0.0000 C   0  0
   -0.7900    1.5570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02849

> <Synonyms>
N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate

> <Origin>
Drug

> <PreferredName>
N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNC2(CC2)C(=O)O)c1O

> <MMDid>
37205

> <Molecular_Formula>
C12H17N2O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.07734

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    3.7960    0.4390    0.0000 C   0  0
    3.5410   -0.3450    0.0000 O   0  0
    2.7340   -0.5170    0.0000 C   0  0
    2.1820    0.0960    0.0000 C   0  0
    1.3750   -0.0750    0.0000 C   0  0
    1.1200   -0.8600    0.0000 C   0  0
    1.6720   -1.4730    0.0000 C   0  0
    2.4790   -1.3020    0.0000 C   0  0
    0.3130   -1.0320    0.0000 C   0  0
   -0.2390   -0.4180    0.0000 C   0  0
    0.0160    0.3660    0.0000 C   0  0
   -1.0460   -0.5900    0.0000 C   0  0
   -1.3010   -1.3750    0.0000 C   0  0
   -0.7490   -1.9880    0.0000 C   0  0
    0.0580   -1.8160    0.0000 C   0  0
    0.6100   -2.4290    0.0000 S   0  0
    1.2230   -1.8770    0.0000 C   0  0
   -0.0030   -2.9810    0.0000 O   0  0
    1.1620   -3.0420    0.0000 O   0  0
   -1.5980    0.0230    0.0000 C   0  0
   -2.4050   -0.1480    0.0000 O   0  0
   -1.3430    0.8080    0.0000 C   0  0
   -0.5590    1.0630    0.0000 C   0  0
   -0.5590    1.8880    0.0000 N   0  0
   -1.3430    2.1430    0.0000 N   0  0
   -1.8280    1.4750    0.0000 C   0  0
   -2.6530    1.4750    0.0000 O   0  0
   -1.5980    2.9270    0.0000 C   0  0
   -2.3830    2.6720    0.0000 C   0  0
   -0.8140    3.1820    0.0000 C   0  0
   -1.8530    3.7120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 15  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 20  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 26  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02850

> <Synonyms>
(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone

> <Origin>
Drug

> <PreferredName>
(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone

> <Canonical_Smiles>
COc1ccc(cc1)c2c(C)c(ccc2S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C

> <MMDid>
37206

> <Molecular_Formula>
C23H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.156244

$$$$

  SciTegic01210910592D

 11 12  0  0  1  0            999 V2000
    0.3240   -1.4560    0.0000 C   0  0
    0.0410   -0.6680    0.0000 C   0  0
   -0.6920   -1.0950    0.0000 C   0  0
    0.8440   -0.4730    0.0000 C   0  0
    1.0400    0.3100    0.0000 C   0  0
    0.2700    0.7080    0.0000 C   0  0
   -0.3840    0.0340    0.0000 C   0  0
   -1.2380    0.0160    0.0000 C   0  0
   -0.2870    0.7460    0.0000 C   0  0
   -0.4400    1.5900    0.0000 S   0  0
    0.5210    0.2880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02851

> <Synonyms>
Thiocamphor

> <Origin>
Drug

> <PreferredName>
Thiocamphor

> <Canonical_Smiles>
CC1(C)C2CCC1(C)C(=S)C2

> <MMDid>
37207

> <Molecular_Formula>
C10H16S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.097271

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
   -3.1480    0.5160    0.0000 C   0  0
   -3.0370   -0.3020    0.0000 C   0  0
   -2.2730   -0.6140    0.0000 C   0  0
   -1.6210   -0.1090    0.0000 C   0  0
   -0.8570   -0.4220    0.0000 C   0  0
   -0.2050    0.0840    0.0000 C   0  0
   -0.3160    0.9010    0.0000 C   0  0
    0.5590   -0.2290    0.0000 C   0  0
    0.7550   -1.0300    0.0000 C   0  0
    1.5780   -1.0910    0.0000 N   0  0
    1.8900   -0.3280    0.0000 C   0  0
    1.2600    0.2050    0.0000 C   0  0
    1.3210    1.0280    0.0000 C   0  0
    2.0640    1.3860    0.0000 C   0  0
    2.7460    0.9220    0.0000 O   0  0
    2.1260    2.2090    0.0000 O   0  0
    2.6910   -0.1320    0.0000 C   0  0
    2.9220    0.6600    0.0000 O   0  0
    3.2620   -0.7280    0.0000 O   0  0
   -3.6890   -0.8070    0.0000 C   0  0
   -3.5780   -1.6240    0.0000 O   0  0
   -4.4520   -0.4950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 20  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02852

> <Synonyms>
Domoic Acid

> <Origin>
Drug

> <PreferredName>
Domoic Acid

> <Canonical_Smiles>
CC(\C=C\C=C(/C)\C1CNC(C1CC(=O)O)C(=O)O)C(=O)O

> <MMDid>
37208

> <Molecular_Formula>
C15H21NO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.136889

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    5.5980   -1.4520    0.0000 O   0  0
    7.6960    1.9140    0.0000 O   0  0
    4.2320    0.9140    0.0000 O   0  0
    9.3330    4.3620    0.0000 O   0  0
    8.7980    2.7140    0.0000 O   0  0
    2.8660   -1.4520    0.0000 O   0  0
    6.8300    3.4140    0.0000 N   0  0
    5.9640    0.9140    0.0000 N   0  0
    3.7320   -2.9520    0.0000 N   0  0
    7.6390    4.0010    0.0000 C   0  0  1  0  0  0
    5.9640    1.9140    0.0000 C   0  0  1  0  0  0
    7.3300    4.9520    0.0000 C   0  0
    6.0210    4.0010    0.0000 C   0  0
    6.3300    4.9520    0.0000 C   0  0
    5.0980    2.4140    0.0000 C   0  0  2  0  0  0
    5.0980   -0.5860    0.0000 C   0  0
    6.8300    2.4140    0.0000 C   0  0
    4.5980   -1.4520    0.0000 C   0  0  1  0  0  0
    5.0980    0.4140    0.0000 C   0  0
    4.2320    1.9140    0.0000 C   0  0
    5.0980    3.4140    0.0000 C   0  0
    8.5900    3.6920    0.0000 C   0  0
    3.7320   -1.9520    0.0000 C   0  0
    3.3660    2.4140    0.0000 C   0  0
    2.8660   -3.4520    0.0000 C   0  0
    2.8660   -4.4520    0.0000 C   0  0
    2.0000   -4.9520    0.0000 C   0  0
  1 16  1  0
  1 18  1  0
  2 17  2  0
  3 19  2  0
  4 22  1  0
  5 22  2  0
  6 23  2  0
  7 10  1  0
  7 13  1  0
  7 17  1  0
 11  8  1  1
  8 19  1  0
  9 23  1  0
  9 25  1  0
 10 12  1  0
 10 22  1  1
 11 15  1  0
 11 17  1  0
 12 14  1  0
 13 14  1  0
 15 20  1  0
 15 21  1  6
 16 18  1  0
 16 19  1  0
 18 23  1  6
 20 24  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02855

> <Synonyms>
N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline

> <Origin>
Drug

> <PreferredName>
N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline

> <Canonical_Smiles>
CCCNC(=O)[C@H]1OC1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O

> <MMDid>
37209

> <Molecular_Formula>
C18H29N3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.205637

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    1.8660    0.1400    0.0000 C   0  0
    1.1090   -0.1870    0.0000 C   0  0
    0.4460    0.3040    0.0000 O   0  0
   -0.3110   -0.0230    0.0000 C   0  0
   -0.4060   -0.8430    0.0000 O   0  0
   -0.9730    0.4680    0.0000 N   0  0
   -1.7300    0.1400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02856

> <Synonyms>
Methyl-Carbamic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
Methyl-Carbamic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)NC

> <MMDid>
37210

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
   -1.9170   -0.4560    0.0000 O   0  0
   -2.1720   -1.2410    0.0000 B   0  0
   -2.9780   -1.4130    0.0000 O   0  0
   -1.6200   -1.8540    0.0000 C   0  0
   -1.8740   -2.6390    0.0000 C   0  0
   -1.3220   -3.2520    0.0000 C   0  0
   -0.5150   -3.0800    0.0000 C   0  0
   -0.2600   -2.2960    0.0000 C   0  0
    0.5460   -2.1240    0.0000 N   0  0
    0.8020   -1.3400    0.0000 S   0  0
    1.5860   -1.5950    0.0000 O   0  0
    0.0170   -1.0850    0.0000 O   0  0
    1.0560   -0.5550    0.0000 C   0  0
    1.8410   -0.3000    0.0000 S   0  0
    1.8410    0.5250    0.0000 C   0  0
    1.0560    0.7800    0.0000 C   0  0
    0.5720    0.1120    0.0000 C   0  0
    0.8020    1.5640    0.0000 S   0  0
    0.0170    1.3100    0.0000 O   0  0
    1.5860    1.8190    0.0000 O   0  0
    0.5460    2.3490    0.0000 C   0  0
    1.0990    2.9620    0.0000 C   0  0
    0.8440    3.7470    0.0000 C   0  0
    0.0370    3.9180    0.0000 C   0  0
   -0.5150    3.3050    0.0000 C   0  0
   -0.2600    2.5210    0.0000 C   0  0
   -0.8120   -1.6830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 27  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02858

> <Synonyms>
3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid

> <Origin>
Drug

> <PreferredName>
3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid

> <Canonical_Smiles>
OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)c1

> <MMDid>
37211

> <Molecular_Formula>
C16H14BNO6S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.011264

$$$$

  SciTegic01210910592D

 37 39  0  0  1  0            999 V2000
   -2.2260    2.6580    0.0000 C   0  0
   -1.4140    2.7140    0.0000 O   0  0
   -0.9640    2.0440    0.0000 C   0  0
   -1.5500    1.4620    0.0000 C   0  0
   -1.8650    0.6880    0.0000 C   0  0
   -1.8560   -0.1480    0.0000 C   0  0
   -1.5270   -0.9100    0.0000 C   0  0
   -0.9340   -1.4860    0.0000 C   0  0
   -0.1640   -1.7870    0.0000 O   0  0
    0.6700   -1.7970    0.0000 C   0  0
    0.8150   -2.6220    0.0000 O   0  0
    1.4540   -1.4590    0.0000 C   0  0
    1.9770   -2.0910    0.0000 C   0  0
    1.7840   -0.6350    0.0000 C   0  0
    0.9230   -0.9360    0.0000 O   0  0
    2.3490   -0.1470    0.0000 O   0  0
    2.2970    0.6830    0.0000 C   0  0
    2.0540    1.4390    0.0000 C   0  0
    2.7640    1.9190    0.0000 C   0  0
    1.2970    2.0740    0.0000 C   0  0
    0.5830    2.3900    0.0000 C   0  0
   -0.2260    2.3670    0.0000 C   0  0
   -0.3300    3.1770    0.0000 O   0  0
    0.2940    3.7020    0.0000 C   0  0
    1.5260    1.0560    0.0000 C   0  0
    1.8140    1.9330    0.0000 C   0  0
    0.8850    0.6350    0.0000 C   0  0
    0.1630    1.0980    0.0000 O   0  0
    0.9480   -0.1850    0.0000 C   0  0
    0.1320   -0.5350    0.0000 O   0  0
   -0.5660   -0.1300    0.0000 C   0  0
   -1.3920   -2.1750    0.0000 C   0  0
   -2.2160   -2.1220    0.0000 C   0  0
   -2.6740   -2.8080    0.0000 C   0  0
   -2.3100   -3.5480    0.0000 C   0  0
   -1.4860   -3.6020    0.0000 C   0  0
   -1.0280   -2.9160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 29  1  0
 16 17  1  0
 17 18  1  0
 17 25  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02859

> <Synonyms>
Soraphen A

> <Origin>
Drug

> <PreferredName>
Soraphen A

> <Canonical_Smiles>
COC1CCCCC(OC(=O)C(C)C2(O)OC(C(C)\C=C/C1OC)C(C)C(O)C2OC)c3ccccc3

> <MMDid>
37212

> <Molecular_Formula>
C29H44O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.30362

$$$$

  SciTegic01210910592D

 70 72  0  0  1  0            999 V2000
    0.8540   -5.8290    0.0000 C   0  0
    0.0470   -6.0000    0.0000 O   0  0
   -0.5050   -5.3870    0.0000 C   0  0
   -1.3120   -5.5580    0.0000 C   0  0
   -1.8640   -4.9460    0.0000 C   0  0
   -2.6710   -5.1170    0.0000 O   0  0
   -1.6090   -4.1610    0.0000 C   0  0
   -0.8020   -3.9890    0.0000 O   0  0
   -2.1610   -3.5480    0.0000 C   0  0
   -2.9680   -3.7190    0.0000 O   0  0
   -1.9060   -2.7630    0.0000 N   0  0
   -2.4580   -2.1500    0.0000 C   0  0
   -2.2030   -1.3650    0.0000 C   0  0
   -2.7550   -0.7520    0.0000 C   0  0
   -3.5620   -0.9240    0.0000 C   0  0
   -2.5000    0.0320    0.0000 C   0  0
   -1.7160    0.2870    0.0000 O   0  0
   -1.7160    1.1120    0.0000 C   0  0
   -2.5000    1.3670    0.0000 C   0  0
   -2.7550    2.1520    0.0000 C   0  0
   -2.2030    2.7650    0.0000 C   0  0
   -2.4580    3.5500    0.0000 C   0  0
   -1.9060    4.1630    0.0000 C   0  0
   -1.0990    3.9910    0.0000 O   0  0
   -0.5470    4.6040    0.0000 C   0  0
   -0.8020    5.3890    0.0000 C   0  0
   -1.6090    5.5600    0.0000 C   0  0
   -1.8640    6.3450    0.0000 O   0  0
   -2.1610    4.9470    0.0000 C   0  0
   -2.9680    5.1190    0.0000 C   0  0
   -0.2120    3.8500    0.0000 O   0  0
    0.6090    3.9370    0.0000 C   0  0
    1.1610    3.3240    0.0000 C   0  0
    0.9060    2.5390    0.0000 C   0  0
    1.4580    1.9260    0.0000 C   0  0
    2.2650    2.0980    0.0000 O   0  0
    1.2030    1.1410    0.0000 C   0  0
    0.3960    0.9700    0.0000 C   0  0
    1.7550    0.5280    0.0000 C   0  0
    2.5620    0.7000    0.0000 O   0  0
    1.5000   -0.2560    0.0000 C   0  0
    0.6930   -0.4280    0.0000 C   0  0
    2.0520   -0.8700    0.0000 C   0  0
    1.7970   -1.6540    0.0000 C   0  0
    0.9900   -1.8260    0.0000 C   0  0
    2.3490   -2.2670    0.0000 C   0  0
    3.1560   -2.0960    0.0000 C   0  0
    2.0940   -3.0520    0.0000 C   0  0
    2.6460   -3.6650    0.0000 C   0  0
    2.3910   -4.4500    0.0000 C   0  0
    2.9440   -5.0630    0.0000 C   0  0
    3.7500   -4.8910    0.0000 C   0  0
    2.6880   -5.8470    0.0000 C   0  0
    3.2410   -6.4600    0.0000 C   0  0
    3.7930   -7.0730    0.0000 N   0  0
    1.9680    3.4950    0.0000 O   0  0
    2.2230    4.2800    0.0000 C   0  0
    0.7800    4.7440    0.0000 C   0  0
    1.5340    5.0790    0.0000 O   0  0
    2.2020    4.5940    0.0000 P   0  0
    2.6860    5.2620    0.0000 O   0  0
    1.5600    4.0750    0.0000 O   0  0
    1.4480    4.2590    0.0000 O   0  0
    0.0660    5.1560    0.0000 C   0  0
   -0.2590    5.9150    0.0000 C   0  0
    0.2260    5.9660    0.0000 C   0  0
   -2.9850    0.7000    0.0000 N   0  0
   -1.5670   -6.3430    0.0000 N   0  0
   -2.3740   -6.5150    0.0000 C   0  0
   -1.0150   -6.9560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 68  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 67  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 67  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 25 64  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 32 58  1  0
 33 34  1  0
 33 56  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  3  0
 56 57  1  0
 58 59  1  0
 58 64  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 60 63  2  0
 64 65  1  0
 64 66  1  0
 68 69  1  0
 68 70  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02860

> <Synonyms>
Calyculin A

> <Origin>
Drug

> <PreferredName>
Calyculin A

> <Canonical_Smiles>
COCC(C(O)C(O)C(=O)NCCC(C)c1occ(\C=C\CC2OC3(CC(O)C2C)OC(C(CC(O)C(C)C(O)C(C)\C=C(/C)\C(=C\C=C\C(=C\C#N)\C)\C)OC)C(OP(=O)(O)O)C3(C)C)n1)N(C)C

> <MMDid>
37213

> <Molecular_Formula>
C50H81N4O15P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.543608

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
   -0.1690   -3.2280    0.0000 N   0  0
   -0.9940   -3.2280    0.0000 S   0  0
   -1.8190   -3.2280    0.0000 O   0  0
   -0.9940   -4.0530    0.0000 O   0  0
   -0.9940   -2.4030    0.0000 C   0  0
   -0.2800   -1.9910    0.0000 C   0  0
   -0.2800   -1.1660    0.0000 C   0  0
   -0.9940   -0.7530    0.0000 C   0  0
   -1.7080   -1.1660    0.0000 C   0  0
   -1.7080   -1.9910    0.0000 C   0  0
   -0.9940    0.0720    0.0000 C   0  0
   -1.7080    0.4840    0.0000 O   0  0
   -0.2800    0.4840    0.0000 N   0  0
   -0.2800    1.3090    0.0000 C   0  0
    0.4350    1.7220    0.0000 C   0  0
    1.1490    1.3090    0.0000 C   0  0
    1.8640    1.7220    0.0000 C   0  0
    2.5780    1.3090    0.0000 F   0  0
    1.8640    2.5470    0.0000 C   0  0
    2.5780    2.9590    0.0000 F   0  0
    1.1490    2.9590    0.0000 C   0  0
    1.1490    3.7840    0.0000 F   0  0
    0.4350    2.5470    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 23  2  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02861

> <Synonyms>
4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)c(F)c2

> <MMDid>
37214

> <Molecular_Formula>
C14H11F3N2O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.0442486

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    0.5180   -1.9590    0.0000 O   0  0
    1.2320   -1.5470    0.0000 C   0  0
    1.2320   -0.7220    0.0000 C   0  0
    1.9470   -0.3090    0.0000 C   0  0
    2.6610   -0.7220    0.0000 O   0  0
    1.9470    0.5160    0.0000 C   0  0
    2.6610    0.9280    0.0000 O   0  0
    1.2320    0.9280    0.0000 C   0  0
    1.2320    1.7530    0.0000 O   0  0
    0.5180    0.5160    0.0000 C   0  0
   -0.2670    0.7710    0.0000 N   0  0
   -0.7520    0.1030    0.0000 C   0  0
   -0.2670   -0.5640    0.0000 C   0  0
    0.5180   -0.3090    0.0000 N   0  0
   -1.5770    0.1030    0.0000 C   0  0
   -1.9890    0.8180    0.0000 C   0  0
   -2.8140    0.8180    0.0000 C   0  0
   -3.2270    0.1030    0.0000 C   0  0
   -2.8140   -0.6110    0.0000 C   0  0
   -1.9890   -0.6110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02862

> <Synonyms>
Gluco-Phenylimidazole

> <Origin>
Drug

> <PreferredName>
Gluco-Phenylimidazole

> <Canonical_Smiles>
OCC1C(O)C(O)C(O)c2nc(cn12)c3ccccc3

> <MMDid>
37215

> <Molecular_Formula>
C14H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.111008

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
   -0.1400   -3.0180    0.0000 C   0  0
    0.1050   -2.3380    0.0000 C   0  0
    0.9080   -2.1070    0.0000 C   0  0
    1.6780   -2.4130    0.0000 C   0  0
    1.5170   -3.2060    0.0000 C   0  0
    2.2080   -3.6420    0.0000 C   0  0
    2.9520   -3.2940    0.0000 O   0  0
    2.1060   -4.4580    0.0000 O   0  0
    0.9550   -1.2860    0.0000 C   0  0
    1.7340   -0.6790    0.0000 O   0  0
    0.1290   -1.0130    0.0000 N   0  0
   -0.3560   -1.6620    0.0000 C   0  0
   -1.2120   -1.4800    0.0000 C   0  0
   -1.7010   -0.7720    0.0000 C   0  0
   -1.3220   -0.0420    0.0000 N   0  0
   -1.9190    0.5400    0.0000 C   0  0
   -1.8070    1.3810    0.0000 C   0  0
   -1.1260    1.8660    0.0000 C   0  0
   -0.4540    1.4230    0.0000 N   0  0
    0.1920    1.9280    0.0000 C   0  0
    1.0700    1.8500    0.0000 C   0  0
    1.1830    0.8060    0.0000 C   0  0
    1.6380    0.1360    0.0000 N   0  0
    1.0910   -0.5360    0.0000 C   0  0
    1.8130   -1.2420    0.0000 O   0  0
    0.2270   -0.2160    0.0000 C   0  0
    0.2940    0.4180    0.0000 C   0  0
   -0.6180    0.4140    0.0000 C   0  0
   -0.1130    0.7610    0.0000 C   0  0
    0.6420    0.8220    0.0000 C   0  0
    1.1900    1.4740    0.0000 C   0  0
    0.8980    2.4000    0.0000 O   0  0
    1.9800    1.7070    0.0000 O   0  0
   -0.0930    2.6910    0.0000 C   0  0
   -0.9050    2.6520    0.0000 C   0  0
   -1.4280    3.2190    0.0000 C   0  0
    0.3750    3.3570    0.0000 C   0  0
    1.1900    3.4580    0.0000 C   0  0
   -2.6430    0.1620    0.0000 C   0  0
   -3.3530    0.5360    0.0000 C   0  0
   -3.3960    1.3500    0.0000 C   0  0
   -2.5090   -0.6490    0.0000 C   0  0
   -2.9810   -1.2980    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 42  2  0
 15 16  1  0
 16 17  1  0
 16 39  2  0
 17 18  2  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 20 21  2  0
 20 34  1  0
 21 22  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 29  1  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  2  0
 34 37  1  0
 35 36  1  0
 37 38  2  0
 39 40  1  0
 39 42  1  0
 40 41  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02864

> <Synonyms>
Biliverdin Ix Gamma Chromophore

> <Origin>
Drug

> <PreferredName>
Biliverdin Ix Gamma Chromophore

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C(=O)N/C/1=C\c2[nH]c(\C=C\3/N\C(=C/C4=NC(=O)C(=C4C)CCC(=O)O)\C(=C3C)C=C)c(C=C)c2C

> <MMDid>
37216

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.247836

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    0.4020   -2.1910    0.0000 N   0  0
    0.4020   -1.3660    0.0000 C   0  0
    1.1160   -0.9540    0.0000 C   0  0
    1.8310   -1.3660    0.0000 O   0  0
    1.1160   -0.1290    0.0000 O   0  0
    0.4020    0.2840    0.0000 C   0  0
    0.4020    1.1090    0.0000 C   0  0
    1.1160    1.5210    0.0000 O   0  0
   -0.3130   -0.1290    0.0000 C   0  0
   -1.0270    0.2840    0.0000 O   0  0
   -1.0270    1.1090    0.0000 P   0  0
   -1.8520    1.1090    0.0000 O   0  0
   -0.2020    1.1090    0.0000 O   0  0
   -1.0270    1.9340    0.0000 O   0  0
   -0.3130   -0.9540    0.0000 C   0  0
   -1.0270   -1.3660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 15  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02865

> <Synonyms>
Glucosamine 4-Phosphate

> <Origin>
Drug

> <PreferredName>
Glucosamine 4-Phosphate

> <Canonical_Smiles>
NC1C(O)OC(CO)C(OP(=O)(O)O)C1O

> <MMDid>
37217

> <Molecular_Formula>
C6H14NO8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.045706

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    0.0420   -2.1600    0.0000 C   0  0
    0.7560   -1.7470    0.0000 N   0  0
    1.4710   -2.1600    0.0000 C   0  0
    0.7560   -0.9220    0.0000 C   0  0
    1.4710   -0.5100    0.0000 C   0  0
    1.4710    0.3150    0.0000 C   0  0
    0.7560    0.7280    0.0000 C   0  0
    0.0420    0.3150    0.0000 C   0  0
    0.0420   -0.5100    0.0000 C   0  0
   -0.6720   -0.9220    0.0000 C   0  0
   -1.3870   -0.5100    0.0000 C   0  0
   -1.3870    0.3150    0.0000 C   0  0
   -0.6720    0.7280    0.0000 C   0  0
   -0.6720    1.5530    0.0000 S   0  0
   -1.4970    1.5530    0.0000 N   0  0
    0.1530    1.5530    0.0000 O   0  0
   -0.6720    2.3780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02866

> <Synonyms>
Dansylamide

> <Origin>
Drug

> <PreferredName>
Dansylamide

> <Canonical_Smiles>
CN(C)c1cccc2c(cccc12)S(=O)(=O)N

> <MMDid>
37218

> <Molecular_Formula>
C12H14N2O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.077599

$$$$

  SciTegic01210910592D

 59 68  0  0  1  0            999 V2000
    1.3730   -5.3380    0.0000 C   0  0
    0.6260   -4.9880    0.0000 C   0  0
    0.2660   -4.2010    0.0000 C   0  0
   -0.2590   -4.9410    0.0000 O   0  0
    0.6310   -3.3230    0.0000 C   0  0
    0.1090   -2.4980    0.0000 C   0  0
   -0.2020   -3.0360    0.0000 C   0  0
   -0.9070   -3.5400    0.0000 N   0  0
   -1.7200   -3.4260    0.0000 C   0  0
   -2.2540   -2.7970    0.0000 C   0  0
   -2.2860   -1.9700    0.0000 C   0  0
   -1.8130   -1.3570    0.0000 C   0  0
   -2.3820   -0.6350    0.0000 N   0  0
   -3.0790   -0.8980    0.0000 C   0  0
   -3.7670   -0.4700    0.0000 C   0  0
   -4.4970   -0.8660    0.0000 C   0  0
   -4.5180   -1.6880    0.0000 C   0  0
   -3.8060   -2.1150    0.0000 C   0  0
   -3.0790   -1.7280    0.0000 C   0  0
   -0.9190   -1.1430    0.0000 C   0  0
   -0.1780   -1.6390    0.0000 C   0  0
   -1.2520   -0.2580    0.0000 C   0  0
   -1.7340   -0.7510    0.0000 O   0  0
   -2.0300    0.1970    0.0000 O   0  0
   -2.6940    0.7270    0.0000 C   0  0
   -0.5930   -0.1750    0.0000 C   0  0
    0.1560   -0.0420    0.0000 C   0  0
    0.4790    0.7260    0.0000 C   0  0
   -0.0110    1.3920    0.0000 C   0  0
   -0.7720    1.3070    0.0000 C   0  0
   -1.1100    0.5490    0.0000 C   0  0
   -1.6500    1.1620    0.0000 O   0  0
   -1.9000    1.9240    0.0000 C   0  0
    0.4320    2.0450    0.0000 N   0  0
   -0.3100    2.5250    0.0000 C   0  0
    1.2320    1.7840    0.0000 C   0  0
    1.9030    2.3010    0.0000 C   0  0
    2.6150    1.8510    0.0000 C   0  0
    2.6730    0.9580    0.0000 C   0  0
    3.3440    1.5520    0.0000 C   0  0
    4.1690    1.4430    0.0000 C   0  0
    3.3790    0.4490    0.0000 C   0  0
    3.3160   -0.3870    0.0000 C   0  0
    2.5880   -0.7390    0.0000 C   0  0
    1.9460   -0.2950    0.0000 N   0  0
    1.2080   -0.5140    0.0000 C   0  0
    0.7660    0.1700    0.0000 C   0  0
    1.2570    0.9000    0.0000 C   0  0
    1.9890    0.5660    0.0000 C   0  0
    2.5860    2.8210    0.0000 O   0  0
    2.3730    3.6190    0.0000 C   0  0
    2.7540    4.3470    0.0000 O   0  0
    1.5620    3.6720    0.0000 N   0  0
    0.9180    4.2410    0.0000 C   0  0
    1.2290    5.0030    0.0000 C   0  0
    0.6730    5.6100    0.0000 Cl  0  0
    1.2570    2.9050    0.0000 C   0  0
    0.4670    3.2130    0.0000 O   0  0
   -0.5560   -4.2020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 59  1  0
  5  6  1  0
  6  7  1  0
  6 21  1  0
  7  8  1  0
  8  9  1  0
  8 59  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 26  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 28 48  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 48  1  0
 37 38  1  0
 37 50  1  0
 37 57  1  0
 38 39  1  0
 39 40  1  0
 39 42  1  0
 39 49  1  0
 40 41  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 49  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53 57  1  0
 54 55  1  0
 55 56  1  0
 57 58  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02868

> <Synonyms>
3"-(Beta-Chloroethyl)-2",4"-Dioxo-3, 5"-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine

> <Origin>
Drug

> <PreferredName>
3"-(Beta-Chloroethyl)-2",4"-Dioxo-3, 5"-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine

> <Canonical_Smiles>
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C8(CC9(CC)C=CCN%10CCC67C9%10)OC(=O)N(CCCl)C8=O)C1

> <MMDid>
37219

> <Molecular_Formula>
C46H56ClN5O7

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
825.38682771

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    1.0720   -2.6810    0.0000 C   0  0
    1.0720   -1.8560    0.0000 C   0  0
    0.3570   -1.4440    0.0000 C   0  0
   -0.3570   -1.8560    0.0000 N   0  0
    0.3570   -0.6190    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570    0.6190    0.0000 C   0  0
    0.3570    1.0310    0.0000 C   0  0
    0.3570    1.8560    0.0000 C   0  0
   -0.3570    2.2690    0.0000 C   0  0
   -1.0720    1.8560    0.0000 C   0  0
   -1.0720    1.0310    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02869

> <Synonyms>
3-Amino-5-Phenylpentane

> <Origin>
Drug

> <PreferredName>
3-Amino-5-Phenylpentane

> <Canonical_Smiles>
CCC(N)CCc1ccccc1

> <MMDid>
37220

> <Molecular_Formula>
C11H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.136099

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    1.1430   -2.3100    0.0000 C   0  0
    0.4290   -1.8980    0.0000 C   0  0
    0.4290   -1.0720    0.0000 C   0  0
   -0.2860   -0.6600    0.0000 N   0  0
   -0.2860    0.1650    0.0000 C   0  0
    0.4290    0.5780    0.0000 C   0  0
    0.4290    1.4020    0.0000 C   0  0
   -0.2860    1.8150    0.0000 C   0  0
   -1.0000    1.4020    0.0000 C   0  0
   -1.0000    0.5780    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02870

> <Synonyms>
N-Allyl-Aniline

> <Origin>
Drug

> <PreferredName>
N-Allyl-Aniline

> <Canonical_Smiles>
C=CCNc1ccccc1

> <MMDid>
37221

> <Molecular_Formula>
C9H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.089149

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
   -2.6580   -0.1560    0.0000 C   0  0
   -1.9880    0.3260    0.0000 C   0  0
   -1.2360   -0.0120    0.0000 C   0  0
   -0.5670    0.4700    0.0000 C   0  0
    0.1860    0.1310    0.0000 C   0  0
    0.3540   -0.6760    0.0000 C   0  0
    1.1740   -0.7660    0.0000 C   0  0
    1.5130   -0.0130    0.0000 S   0  0
    2.3200    0.1550    0.0000 O   0  0
    0.9020    0.5410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02871

> <Synonyms>
3-Butylthiolane 1-Oxide

> <Origin>
Drug

> <PreferredName>
3-Butylthiolane 1-Oxide

> <Canonical_Smiles>
CCCCC1CCS(=O)C1

> <MMDid>
37222

> <Molecular_Formula>
C8H16OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.092186

$$$$

  SciTegic01210910592D

 41 45  0  0  1  0            999 V2000
   -2.3860   -1.1170    0.0000 C   0  0
   -1.8340   -1.7300    0.0000 C   0  0
   -1.0280   -1.5590    0.0000 O   0  0
   -0.4750   -2.1720    0.0000 C   0  0
   -0.7300   -2.9570    0.0000 C   0  0
   -0.1780   -3.5700    0.0000 C   0  0
   -0.4330   -4.3540    0.0000 O   0  0
   -1.2400   -4.5260    0.0000 C   0  0
    0.6290   -3.3980    0.0000 C   0  0
    0.8840   -2.6140    0.0000 C   0  0
    0.3320   -2.0000    0.0000 C   0  0
    0.5860   -1.2160    0.0000 C   0  0
    1.3710   -0.9610    0.0000 N   0  0
    1.3710   -0.1360    0.0000 C   0  0
    0.5860    0.1190    0.0000 C   0  0
    0.1020   -0.5480    0.0000 N   0  0
   -0.7230   -0.5480    0.0000 C   0  0
   -1.1360   -1.2630    0.0000 O   0  0
   -1.1360    0.1660    0.0000 N   0  0
   -0.7230    0.8810    0.0000 C   0  0
   -1.1360    1.5950    0.0000 C   0  0
   -1.9610    1.5950    0.0000 N   0  0
   -2.3730    2.3100    0.0000 C   0  0
   -1.9610    3.0240    0.0000 C   0  0
   -2.3730    3.7380    0.0000 O   0  0
   -2.3730    0.8810    0.0000 C   0  0
   -1.9610    0.1660    0.0000 C   0  0
    0.3320    0.9040    0.0000 C   0  0
    0.8840    1.5170    0.0000 C   0  0
    0.6290    2.3010    0.0000 C   0  0
   -0.1780    2.4730    0.0000 C   0  0
   -0.4330    3.2580    0.0000 Br  0  0
   -0.7300    1.8600    0.0000 C   0  0
   -0.4750    1.0750    0.0000 C   0  0
    2.0380    0.3490    0.0000 C   0  0
    2.7920    0.0140    0.0000 C   0  0
    3.4600    0.4980    0.0000 C   0  0
    3.3730    1.3190    0.0000 C   0  0
    4.0410    1.8040    0.0000 Br  0  0
    2.6200    1.6540    0.0000 C   0  0
    1.9520    1.1700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 14 35  1  0
 15 16  1  0
 15 28  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 28 34  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 35 36  1  0
 35 41  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02872

> <Synonyms>
Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone

> <Origin>
Drug

> <PreferredName>
Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone

> <Canonical_Smiles>
CCOc1cc(OC)ccc1C2=NC(C(N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5

> <MMDid>
37223

> <Molecular_Formula>
C31H34Br2N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.0946812

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
    0.3030   -4.3000    0.0000 F   0  0
    0.3030   -3.4750    0.0000 C   0  0
    1.0180   -3.0620    0.0000 C   0  0
    1.0180   -2.2380    0.0000 C   0  0
    0.3030   -1.8250    0.0000 C   0  0
   -0.4110   -2.2380    0.0000 C   0  0
   -1.1260   -1.8250    0.0000 F   0  0
   -0.4110   -3.0620    0.0000 C   0  0
    0.3030   -1.0000    0.0000 C   0  0
    1.0180   -0.5880    0.0000 C   0  0
    1.0180    0.2380    0.0000 C   0  0
    0.3030    0.6500    0.0000 C   0  0
   -0.4110    0.2380    0.0000 C   0  0
   -1.1260    0.6500    0.0000 N   0  0
   -1.8400    0.2380    0.0000 C   0  0
   -2.5550    0.6500    0.0000 O   0  0
   -1.8400   -0.5880    0.0000 N   0  0
   -1.1260   -1.0000    0.0000 C   0  0
   -0.4110   -0.5880    0.0000 C   0  0
   -1.1260    1.4750    0.0000 C   0  0
   -0.4110    1.8880    0.0000 C   0  0
    0.3030    1.4750    0.0000 Cl  0  0
   -0.4110    2.7120    0.0000 C   0  0
   -1.1260    3.1250    0.0000 C   0  0
   -1.8400    2.7120    0.0000 C   0  0
   -1.8400    1.8880    0.0000 C   0  0
   -2.5550    1.4750    0.0000 Cl  0  0
    1.7320    0.6500    0.0000 N   0  0
    2.4460    0.2380    0.0000 C   0  0
    3.1610    0.6500    0.0000 C   0  0
    3.1610    1.4750    0.0000 N   0  0
    2.4460    1.8880    0.0000 C   0  0
    1.7320    1.4750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
  9 19  2  0
 10 11  2  0
 11 12  1  0
 11 28  1  0
 12 13  2  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 26  2  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02873

> <Synonyms>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One

> <Origin>
Drug

> <PreferredName>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One

> <Canonical_Smiles>
Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5

> <MMDid>
37224

> <Molecular_Formula>
C24H20Cl2F2N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.09822282

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    2.8820   -1.5060    0.0000 N   0  0
    2.8820   -0.6810    0.0000 C   0  0
    3.5960   -0.2680    0.0000 N   0  3
    2.1670   -0.2680    0.0000 C   0  0
    2.1670    0.5570    0.0000 C   0  0
    1.4530    0.9690    0.0000 C   0  0
    0.7380    0.5570    0.0000 C   0  0
   -0.0460    0.8120    0.0000 N   0  0
   -0.5310    0.1440    0.0000 C   0  0
   -0.0460   -0.5230    0.0000 N   0  0
    0.7380   -0.2680    0.0000 C   0  0
    1.4530   -0.6810    0.0000 C   0  0
   -1.3560    0.1440    0.0000 C   0  0
   -1.7690    0.8590    0.0000 C   0  0
   -2.5940    0.8590    0.0000 C   0  0
   -3.0060    1.5730    0.0000 F   0  0
   -3.0060    0.1440    0.0000 C   0  0
   -2.5940   -0.5700    0.0000 C   0  0
   -1.7690   -0.5700    0.0000 C   0  0
   -1.3560   -1.2850    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  CHG  2   3   1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02875

> <Synonyms>
CRA_1802

> <Origin>
Drug

> <PreferredName>
CRA_1802

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3cc(F)ccc3[O-]

> <MMDid>
37225

> <Molecular_Formula>
C14H11FN4O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.0916892

$$$$

  SciTegic01210910592D

 26 27  0  0  0  0            999 V2000
   -1.3230    2.7930    0.0000 N   0  0
   -0.5160    2.9650    0.0000 C   0  0
   -0.2610    3.7490    0.0000 O   0  0
    0.0360    2.3520    0.0000 C   0  0
   -0.2190    1.5670    0.0000 C   0  0
    0.3330    0.9540    0.0000 C   0  0
    1.1400    1.1260    0.0000 C   0  0
    1.3950    1.9100    0.0000 S   0  0
    0.8430    2.5230    0.0000 O   0  0
    2.2020    2.0820    0.0000 O   0  0
    0.0780    0.1690    0.0000 C   0  0
    0.6300   -0.4440    0.0000 N   0  0
    0.3750   -1.2280    0.0000 C   0  0
   -0.4090   -1.4830    0.0000 N   0  0
   -1.1240   -1.0710    0.0000 C   0  0
   -1.8380   -1.4830    0.0000 C   0  0
   -1.8380   -2.3080    0.0000 C   0  0
   -1.1240   -2.7210    0.0000 C   0  0
   -0.4090   -2.3080    0.0000 C   0  0
    0.3750   -2.5630    0.0000 C   0  0
    0.8600   -1.8960    0.0000 C   0  0
    1.6850   -1.8960    0.0000 C   0  0
    2.0980   -2.6100    0.0000 O   0  0
   -0.7290   -0.0020    0.0000 C   0  0
   -1.2810    0.6110    0.0000 O   0  0
   -0.9840   -0.7870    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 13 14  1  0
 13 21  2  0
 14 15  1  0
 14 19  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02876

> <Synonyms>
3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid

> <Canonical_Smiles>
NC(=O)\C=C\C(=C(\Nc1c(C=O)cc2ccccn12)/C(=O)O)\CS(=O)=O

> <MMDid>
37226

> <Molecular_Formula>
C16H14N3O6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.060333

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   -1.2500   -2.0110    0.0000 N   0  0
   -1.2500   -1.1860    0.0000 C   0  0
   -0.5360   -0.7730    0.0000 C   0  0
   -0.5360    0.0520    0.0000 C   0  0
   -1.2500    0.4640    0.0000 C   0  0
   -1.9650    0.0520    0.0000 C   0  0
   -1.9650   -0.7730    0.0000 O   0  0
   -2.6790    0.4640    0.0000 O   0  0
    0.1790    0.4640    0.0000 C   0  0
    0.1790    1.2890    0.0000 C   0  0
    0.8930    1.7020    0.0000 N   0  0
    0.8930    0.0520    0.0000 C   0  0
    1.6080    0.4640    0.0000 C   0  0
    2.3220    0.0520    0.0000 C   0  0
    2.3220   -0.7730    0.0000 O   0  0
    3.0360    0.4640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02878

> <Synonyms>
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

> <Origin>
Drug

> <PreferredName>
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

> <Canonical_Smiles>
NCCC(CC(=O)O)C(CN)CCC(=O)O

> <MMDid>
37227

> <Molecular_Formula>
C10H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.142308

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
    0.8570   -2.8050    0.0000 O   0  0
    0.1430   -2.3920    0.0000 C   0  0
    0.1430   -1.5680    0.0000 C   0  0
    0.8570   -1.1550    0.0000 O   0  0
    0.8570   -0.3300    0.0000 C   0  0
    1.5720    0.0820    0.0000 O   0  0
    0.1430    0.0820    0.0000 C   0  0
    0.1430    0.9080    0.0000 O   0  0
    0.8570    1.3200    0.0000 S   0  0
    0.4450    2.0340    0.0000 O   0  0
    1.2700    0.6060    0.0000 O   0  0
    1.5720    1.7320    0.0000 O   0  0
   -0.5720   -0.3300    0.0000 C   0  0
   -1.2860    0.0820    0.0000 O   0  0
   -1.2860    0.9080    0.0000 S   0  0
   -2.1110    0.9080    0.0000 O   0  0
   -0.4610    0.9080    0.0000 O   0  0
   -1.2860    1.7320    0.0000 O   0  0
   -0.5720   -1.1550    0.0000 C   0  0
   -1.2860   -1.5680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 19  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02879

> <Synonyms>
2,3-Di-O-Sulfo-Alpha-D-Glucopyranose

> <Origin>
Drug

> <PreferredName>
2,3-Di-O-Sulfo-Alpha-D-Glucopyranose

> <Canonical_Smiles>
OCC1OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O

> <MMDid>
37228

> <Molecular_Formula>
C6H12O12S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.977022

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   -0.8570   -1.3610    0.0000 C   0  0
   -0.1430   -0.9490    0.0000 C   0  0
   -0.1430   -0.1240    0.0000 N   0  0
   -0.8570    0.2890    0.0000 C   0  0
   -1.5720   -0.1240    0.0000 O   0  0
   -0.8570    1.1140    0.0000 C   0  0
   -0.1430    1.5260    0.0000 C   0  0
   -0.1430    2.3510    0.0000 C   0  0
    0.5720    2.7640    0.0000 F   0  0
   -0.8570    2.7640    0.0000 C   0  0
   -1.5720    2.3510    0.0000 C   0  0
   -1.5720    1.5260    0.0000 C   0  0
   -2.2860    1.1140    0.0000 O   0  0
    0.5720   -1.3610    0.0000 C   0  0
    0.5720   -2.1860    0.0000 C   0  0
    1.2860   -2.5990    0.0000 C   0  0
    2.0010   -2.1860    0.0000 C   0  0
    2.7150   -2.5990    0.0000 Br  0  0
    2.0010   -1.3610    0.0000 C   0  0
    1.2860   -0.9490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02880

> <Synonyms>
N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide

> <Origin>
Drug

> <PreferredName>
N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide

> <Canonical_Smiles>
CC(NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2

> <MMDid>
37229

> <Molecular_Formula>
C15H13BrFNO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.0113698

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   -2.3820   -1.8860    0.0000 C   0  0
   -1.6670   -1.4730    0.0000 C   0  0
   -0.9530   -1.8860    0.0000 C   0  0
   -1.6670   -0.6480    0.0000 C   0  0
   -0.9530   -0.2360    0.0000 C   0  0
   -0.9530    0.5890    0.0000 C   0  0
   -0.2380    1.0020    0.0000 S   0  0
    0.4760    0.5890    0.0000 C   0  0
    0.4760   -0.2360    0.0000 C   0  0
    1.1910   -0.6480    0.0000 C   0  0
    1.9050   -0.2360    0.0000 C   0  0
    2.6200   -0.6480    0.0000 O   0  0
    1.9050    0.5890    0.0000 C   0  0
    1.1910    1.0020    0.0000 C   0  0
    2.6200    1.0020    0.0000 C   0  0
    2.6200    1.8270    0.0000 C   0  0
    3.3340    0.5890    0.0000 C   0  0
   -1.6670    1.0020    0.0000 C   0  0
   -2.3820    0.5890    0.0000 C   0  0
   -2.3820   -0.2360    0.0000 C   0  0
   -3.0960   -0.6480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 20  2  0
  5  6  2  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02881

> <Synonyms>
4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol

> <Origin>
Drug

> <PreferredName>
4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol

> <Canonical_Smiles>
CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O

> <MMDid>
37230

> <Molecular_Formula>
C18H22O2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.134051

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    3.2920    1.5760    0.0000 N   0  0
    2.5770    1.1640    0.0000 C   0  0
    1.8630    1.5760    0.0000 C   0  0
    1.8630    2.4010    0.0000 N   0  0
    1.1480    2.8140    0.0000 N   0  0
    0.4340    2.4010    0.0000 C   0  0
   -0.2810    2.8140    0.0000 C   0  0
   -0.9950    2.4010    0.0000 C   0  0
   -0.9950    1.5760    0.0000 C   0  0
   -0.2810    1.1640    0.0000 C   0  0
    0.4340    1.5760    0.0000 C   0  0
    1.1480    1.1640    0.0000 C   0  0
    1.1480    0.3390    0.0000 N   0  0
    0.4340   -0.0740    0.0000 C   0  0
    0.4340   -0.8990    0.0000 C   0  0
   -0.2810   -1.3110    0.0000 C   0  0
   -0.9950   -0.8990    0.0000 C   0  0
   -0.9950   -0.0740    0.0000 C   0  0
   -1.7100    0.3390    0.0000 C   0  0
   -2.4240   -0.0740    0.0000 C   0  0
   -2.4240   -0.8990    0.0000 C   0  0
   -1.7100   -1.3110    0.0000 C   0  0
   -0.2810   -2.1360    0.0000 C   0  0
   -0.9950   -2.5490    0.0000 C   0  0
   -0.9950   -3.3740    0.0000 C   0  0
   -0.2810   -3.7860    0.0000 C   0  0
    0.4340   -3.3740    0.0000 C   0  0
    0.4340   -2.5490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 23  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02882

> <Synonyms>
Cyanocinnoline

> <Origin>
Drug

> <PreferredName>
Cyanocinnoline

> <Canonical_Smiles>
NCc1nnc2ccccc2c1\N=C\C=C(c3ccccc3)c4ccccc4

> <MMDid>
37231

> <Molecular_Formula>
C24H20N4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.168796

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -0.9180   -3.6260    0.0000 N   0  0
   -0.6630   -2.8410    0.0000 C   0  0
    0.1440   -2.6700    0.0000 N   0  0
    0.3990   -1.8850    0.0000 C   0  0
    1.2060   -1.7140    0.0000 O   0  0
   -0.1530   -1.2720    0.0000 N   0  0
   -0.9600   -1.4440    0.0000 C   0  0
   -1.2150   -2.2280    0.0000 C   0  0
    0.1020   -0.4880    0.0000 C   0  0
    0.8860   -0.2330    0.0000 C   0  0
    0.8860    0.5920    0.0000 C   0  0
    0.1020    0.8470    0.0000 C   0  0
   -0.1530    1.6320    0.0000 C   0  0
    0.3990    2.2450    0.0000 O   0  0
    0.1440    3.0300    0.0000 P   0  0
   -0.6410    2.7750    0.0000 O   0  0
    0.9290    3.2850    0.0000 O   0  0
   -0.1110    3.8140    0.0000 O   0  0
   -0.3830    0.1800    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02883

> <Synonyms>
2',3'-Dideoxycytidine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
2',3'-Dideoxycytidine-5'-Monophosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CCC(COP(=O)(O)O)O2

> <MMDid>
37232

> <Molecular_Formula>
C9H14N3O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.062024

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    1.0720   -0.4120    0.0000 N   0  0
    0.3570   -0.8250    0.0000 C   0  0
   -0.3570   -0.4120    0.0000 C   0  0
   -0.3570    0.4120    0.0000 C   0  0
    0.3570    0.8250    0.0000 C   0  0
    0.3570    1.6500    0.0000 C   0  0
   -0.3570    2.0620    0.0000 C   0  0
   -1.0720    1.6500    0.0000 C   0  0
   -1.0720    0.8250    0.0000 C   0  0
    0.3570   -1.6500    0.0000 C   0  0
   -0.3570   -2.0620    0.0000 O   0  0
    1.0720   -2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02884

> <Synonyms>
Beta-Cyclohexyl-Alanine

> <Origin>
Drug

> <PreferredName>
Beta-Cyclohexyl-Alanine

> <Canonical_Smiles>
NC(CC1CCCCC1)C(=O)O

> <MMDid>
37233

> <Molecular_Formula>
C9H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.125929

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.7060   -1.2380    0.0000 F   0  0
   -0.1190   -1.2380    0.0000 C   0  0
   -0.9440   -1.2380    0.0000 F   0  0
   -0.1190   -2.0620    0.0000 F   0  0
   -0.1190   -0.4120    0.0000 C   0  0
    0.5950    0.0000    0.0000 N   0  0
    0.5950    0.8250    0.0000 C   0  0
    1.3100    1.2380    0.0000 N   0  0
   -0.1190    1.2380    0.0000 C   0  0
   -0.1190    2.0620    0.0000 C   0  0
   -0.8340    0.8250    0.0000 C   0  0
   -0.8340    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02885

> <Synonyms>
4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine

> <Origin>
Drug

> <PreferredName>
4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine

> <Canonical_Smiles>
FC(F)(F)C1=NC(=N)C(=C)C=N1

> <MMDid>
37234

> <Molecular_Formula>
C6H4F3N3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.0357316

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
   -1.2040   -3.0420    0.0000 C   0  0
   -1.7560   -2.4290    0.0000 C   0  0
   -1.5010   -1.6440    0.0000 C   0  0
   -2.0530   -1.0310    0.0000 N   0  0
   -1.7980   -0.2470    0.0000 C   0  0
   -1.0140    0.0080    0.0000 O   0  0
   -1.0140    0.8330    0.0000 C   0  0
   -0.3460    1.3180    0.0000 C   0  0
    0.4070    0.9820    0.0000 O   0  0
    1.0750    1.4680    0.0000 P   0  0
    0.5900    2.1350    0.0000 O   0  0
    1.5600    0.8000    0.0000 O   0  0
    1.7420    1.9520    0.0000 O   0  0
    2.4960    1.6170    0.0000 P   0  0
    2.8310    2.3700    0.0000 O   0  0
    2.1600    0.8630    0.0000 O   0  0
    3.2500    1.2810    0.0000 O   0  0
    3.3360    0.4610    0.0000 P   0  0
    4.1560    0.5470    0.0000 O   0  0
    2.5150    0.3750    0.0000 O   0  0
    3.4220   -0.3600    0.0000 O   0  0
   -1.7980    1.0880    0.0000 C   0  0
   -2.2830    0.4210    0.0000 C   0  0
   -2.8600   -1.2030    0.0000 C   0  0
   -3.4120   -0.5900    0.0000 O   0  0
   -3.1150   -1.9880    0.0000 N   0  0
   -2.5630   -2.6010    0.0000 C   0  0
   -2.8180   -3.3850    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  4  5  1  0
  4 24  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  7  8  1  0
  7 22  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02887

> <Synonyms>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate

> <Origin>
Drug

> <PreferredName>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate

> <Canonical_Smiles>
CC1=CN(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C2)C(=O)NC1=O

> <MMDid>
37235

> <Molecular_Formula>
C10H15N2O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.978704

$$$$

  SciTegic01210910592D

 45 48  0  0  1  0            999 V2000
    3.5980   -2.2500    0.0000 F   0  0
    5.5980   -2.2500    0.0000 F   0  0
    4.5980    1.7500    0.0000 O   0  0
    3.7320    0.2500    0.0000 O   0  0
    3.7320   -0.7500    0.0000 O   0  0
    2.8660   -5.2500    0.0000 O   0  0
    6.3300   -5.2500    0.0000 O   0  0
    4.5980   -6.2500    0.0000 O   0  0
    5.4640   -0.7500    0.0000 N   0  0
   10.6600    2.2500    0.0000 N   0  0
    5.4640    0.2500    0.0000 C   0  0  1  0  0  0
    6.3300    0.7500    0.0000 C   0  0
    7.1960    0.2500    0.0000 C   0  0
    7.1960   -0.7500    0.0000 C   0  0
    6.3300   -1.2500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    5.4640    2.2500    0.0000 C   0  0  1  0  0  0
    4.5980   -1.2500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    6.3300    3.7500    0.0000 C   0  0
    4.5980   -2.2500    0.0000 C   0  0
    7.1960    2.2500    0.0000 C   0  0
    6.3300    4.7500    0.0000 C   0  0
    8.0620    1.7500    0.0000 C   0  0
    4.5980   -3.2500    0.0000 C   0  0
    7.1960    5.2500    0.0000 C   0  0
    8.9280    2.2500    0.0000 C   0  0
    5.4640   -3.7500    0.0000 C   0  0
    3.7320   -3.7500    0.0000 C   0  0
    3.7320   -4.7500    0.0000 C   0  0
    5.4640   -4.7500    0.0000 C   0  0
    8.0620    4.7500    0.0000 C   0  0
    7.1960    6.2500    0.0000 C   0  0
    8.9280    3.2500    0.0000 C   0  0
    9.7940    1.7500    0.0000 C   0  0
    4.5980   -5.2500    0.0000 C   0  0
    8.9280    5.2500    0.0000 C   0  0
    8.0620    6.7500    0.0000 C   0  0
    9.7940    3.7500    0.0000 C   0  0
    8.9280    6.2500    0.0000 C   0  0
   10.6600    3.2500    0.0000 C   0  0
    2.0000   -4.7500    0.0000 C   0  0
    7.1960   -4.7500    0.0000 C   0  0
    3.7320   -6.7500    0.0000 C   0  0
  1 22  1  0
  2 22  1  0
  3 16  1  0
  3 17  1  0
  4 16  2  0
  5 18  2  0
  6 31  1  0
  6 43  1  0
  7 32  1  0
  7 44  1  0
  8 37  1  0
  8 45  1  0
  9 11  1  0
  9 15  1  0
  9 18  1  0
 10 36  2  0
 10 42  1  0
 11 12  1  0
 11 16  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 17 19  1  0
 17 20  1  1
 18 22  1  0
 19 21  1  0
 20 23  1  0
 21 24  1  0
 22 26  1  0
 23 25  1  0
 24 27  1  0
 25 28  1  0
 26 29  2  0
 26 30  1  0
 27 33  2  0
 27 34  1  0
 28 35  2  0
 28 36  1  0
 29 32  1  0
 30 31  2  0
 31 37  1  0
 32 37  2  0
 33 38  1  0
 34 39  2  0
 35 40  1  0
 38 41  2  0
 39 41  1  0
 40 42  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02888

> <Synonyms>
FKB-001

> <Origin>
Drug

> <PreferredName>
FKB-001

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4

> <MMDid>
37236

> <Molecular_Formula>
C35H42F2N2O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.3010944

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
    0.0870   -1.7500    0.0000 C   0  0
    0.0870   -0.9250    0.0000 C   0  0
    0.8010   -0.5120    0.0000 O   0  0
    0.8010    0.3120    0.0000 C   0  0
    1.5160    0.7250    0.0000 O   0  0
    2.2300    0.3120    0.0000 C   0  0
    2.2300   -0.5120    0.0000 C   0  0
    1.5160   -0.9250    0.0000 O   0  0
    2.9440   -0.9250    0.0000 C   0  0
    2.9440   -1.7500    0.0000 O   0  0
    3.6590   -0.5120    0.0000 C   0  0
    4.3730   -0.9250    0.0000 O   0  0
    3.6590    0.3120    0.0000 O   0  0
    2.9440    0.7250    0.0000 C   0  0
    2.9440    1.5500    0.0000 C   0  0
    3.6590    1.9620    0.0000 O   0  0
    0.0870    0.7250    0.0000 C   0  0
    0.0870    1.5500    0.0000 O   0  0
   -0.6280    0.3120    0.0000 C   0  0
   -1.3420    0.7250    0.0000 O   0  0
   -0.6280   -0.5120    0.0000 C   0  0
   -1.3420   -0.9250    0.0000 N   0  0
   -2.0570   -0.5120    0.0000 C   0  0
   -2.0570    0.3120    0.0000 C   0  0
   -2.7710    0.7250    0.0000 C   0  0
   -2.7710    1.5500    0.0000 C   0  0
   -2.0570    1.9620    0.0000 O   0  0
   -3.4860    0.3120    0.0000 C   0  0
   -4.2000    0.7250    0.0000 O   0  0
   -3.4860   -0.5120    0.0000 C   0  0
   -4.2000   -0.9250    0.0000 O   0  0
   -2.7710   -0.9250    0.0000 C   0  0
   -2.7710   -1.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 32  1  0
 24 25  2  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02889

> <Synonyms>
4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose

> <Origin>
Drug

> <PreferredName>
4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1NC3C=C(CO)C(O)C(O)C3O

> <MMDid>
37237

> <Molecular_Formula>
C19H33NO13

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.195194

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -0.5870   -2.0730    0.0000 O   0  0
   -0.3320   -1.2880    0.0000 C   0  0
    0.4520   -1.0340    0.0000 C   0  0
    1.1200   -1.5180    0.0000 O   0  0
    0.4520   -0.2090    0.0000 C   0  0
   -0.3320    0.0460    0.0000 O   0  0
   -0.8170   -0.6210    0.0000 C   0  0
   -1.6420   -0.6210    0.0000 C   0  0
   -2.0550    0.0930    0.0000 O   0  0
   -2.8800    0.0930    0.0000 P   0  0
   -2.8800   -0.7320    0.0000 O   0  0
   -2.8800    0.9180    0.0000 O   0  0
   -3.7050    0.0930    0.0000 O   0  0
    1.1200    0.2760    0.0000 N   0  0
    1.8740   -0.0590    0.0000 C   0  0
    1.9600   -0.8800    0.0000 O   0  0
    2.5410    0.4260    0.0000 N   0  0
    2.4550    1.2460    0.0000 C   0  0
    3.1220    1.7310    0.0000 O   0  0
    1.7010    1.5820    0.0000 C   0  0
    1.0340    1.0970    0.0000 C   0  0
    0.2800    1.4320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 21  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02890

> <Synonyms>
6-Hydroxyuridine-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
6-Hydroxyuridine-5'-Phosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2C(=CC(=O)NC2=O)O

> <MMDid>
37238

> <Molecular_Formula>
C9H13N2O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.030785

$$$$

  SciTegic01210910592D

 13 15  0  0  0  0            999 V2000
    0.0040   -1.6310    0.0000 C   0  0
    0.4880   -0.9640    0.0000 C   0  0
    1.3090   -1.0500    0.0000 C   0  0
    1.7940   -0.3830    0.0000 C   0  0
    1.4580    0.3710    0.0000 C   0  0
    0.6380    0.4570    0.0000 C   0  0
    0.1530    1.1250    0.0000 S   0  0
   -0.6320    0.8700    0.0000 C   0  0
   -1.4160    1.1250    0.0000 N   0  3
   -1.9010    0.4570    0.0000 N   0  0
   -1.4160   -0.2100    0.0000 C   0  0
   -0.6320    0.0450    0.0000 N   0  0
    0.1530   -0.2100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02891

> <Synonyms>
Tricyclazole

> <Origin>
Drug

> <PreferredName>
Tricyclazole

> <Canonical_Smiles>
Cc1cccc2sc3[nH+]ncn3c12

> <MMDid>
37239

> <Molecular_Formula>
C9H8N3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
190.044442

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    1.4290    1.0150    0.0000 N   0  0
    1.4290    0.1900    0.0000 C   0  0
    0.7140   -0.2220    0.0000 C   0  0
    0.0000    0.1900    0.0000 C   0  0
   -0.7140   -0.2220    0.0000 C   0  0
   -1.4290    0.1900    0.0000 C   0  0
   -1.4290    1.0150    0.0000 C   0  0
   -2.1430   -0.2220    0.0000 C   0  0
   -2.1430   -1.0470    0.0000 O   0  0
   -2.8580    0.1900    0.0000 O   0  0
    2.1430   -0.2220    0.0000 C   0  0
    2.1430   -1.0470    0.0000 O   0  0
    2.8580    0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02892

> <Synonyms>
L-2-Amino-6-Methylene-Pimelic Acid

> <Origin>
Drug

> <PreferredName>
L-2-Amino-6-Methylene-Pimelic Acid

> <Canonical_Smiles>
NC(CCCC(=C)C(=O)O)C(=O)O

> <MMDid>
37240

> <Molecular_Formula>
C8H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.084459

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    2.5360    0.4350    0.0000 C   0  0
    1.7480    0.1920    0.0000 C   0  0
    2.5360   -0.0520    0.0000 C   0  0
    1.2630    0.8590    0.0000 O   0  0
    0.4780    0.6040    0.0000 C   0  0
   -0.2360    1.0160    0.0000 C   0  0
   -0.4080    1.8240    0.0000 O   0  0
   -1.2280    1.9100    0.0000 S   0  0
   -1.8330    2.4700    0.0000 O   0  0
   -1.4110    2.7140    0.0000 O   0  0
   -1.5640    1.1560    0.0000 O   0  0
   -0.9500    0.6040    0.0000 C   0  0
   -0.9500   -0.2210    0.0000 C   0  0
   -0.2360   -0.6340    0.0000 O   0  0
    0.4780   -0.2210    0.0000 C   0  0
    0.4200   -1.0440    0.0000 C   0  0
   -0.3220   -1.4040    0.0000 O   0  0
   -0.3810   -2.2270    0.0000 S   0  0
    0.4420   -2.2860    0.0000 N   0  0
   -1.2040   -2.1690    0.0000 O   0  0
   -0.4400   -3.0500    0.0000 O   0  0
    1.2630   -0.4760    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 22  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 22  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02894

> <Synonyms>
Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester

> <Origin>
Drug

> <PreferredName>
Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester

> <Canonical_Smiles>
CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(=O)(=O)N)O1

> <MMDid>
37241

> <Molecular_Formula>
C9H15NO10S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.013741

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    2.5390   -0.1180    0.0000 S   0  0
    1.7930   -0.4700    0.0000 C   0  0
    1.1150    0.0000    0.0000 C   0  0
    0.3690   -0.3520    0.0000 C   0  0
   -0.3090    0.1180    0.0000 S   0  0
   -0.2410    0.9400    0.0000 O   0  0
   -1.0550   -0.2350    0.0000 C   0  0
   -1.7330    0.2350    0.0000 C   0  0
   -2.4790   -0.1180    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02895

> <Synonyms>
3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol

> <Origin>
Drug

> <PreferredName>
3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol

> <Canonical_Smiles>
S\C=C\CS(=O)CC=C

> <MMDid>
37242

> <Molecular_Formula>
C6H10OS2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.017307

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    1.8510   -2.9840    0.0000 C   0  0
    1.1360   -2.5720    0.0000 S   0  0
    1.1360   -1.7470    0.0000 C   0  0
    1.8510   -1.3340    0.0000 N   0  0
    1.8510   -0.5090    0.0000 C   0  0
    1.1360   -0.0970    0.0000 N   0  0
    0.4220   -0.5090    0.0000 C   0  0
   -0.3630   -0.2540    0.0000 N   0  0
   -0.8480   -0.9220    0.0000 C   0  0
   -0.3630   -1.5890    0.0000 N   0  0
    0.4220   -1.3340    0.0000 C   0  0
   -0.6180    0.5300    0.0000 C   0  0
   -0.1330    1.1980    0.0000 O   0  0
   -0.6180    1.8650    0.0000 C   0  0
   -0.3630    2.6500    0.0000 C   0  0
    0.4440    2.8210    0.0000 O   0  0
   -1.4020    1.6100    0.0000 C   0  0
   -2.0700    2.0950    0.0000 O   0  0
   -1.4020    0.7850    0.0000 C   0  0
   -2.0700    0.3000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02896

> <Synonyms>
Methylthioinosine

> <Origin>
Drug

> <PreferredName>
Methylthioinosine

> <Canonical_Smiles>
CSc1ncnc2c1ncn2C3OC(CO)C(O)C3O

> <MMDid>
37243

> <Molecular_Formula>
C11H14N4O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.073577

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
    1.8540    2.2500    0.0000 N   0  0
    1.1400    1.8380    0.0000 C   0  0
    0.4250    2.2500    0.0000 N   0  0
   -0.2890    1.8380    0.0000 C   0  0
   -1.0740    2.0930    0.0000 N   0  0
   -1.5590    1.4260    0.0000 C   0  0
   -1.0740    0.7580    0.0000 N   0  0
   -0.2890    1.0130    0.0000 C   0  0
    0.4250    0.6000    0.0000 C   0  0
    0.4250   -0.2240    0.0000 O   0  0
   -0.2890   -0.6370    0.0000 C   0  0
   -0.2890   -1.4620    0.0000 C   0  0
   -0.9560   -1.9470    0.0000 C   0  0
   -0.7020   -2.7320    0.0000 C   0  0
    0.1230   -2.7320    0.0000 C   0  0
    0.6080   -3.3990    0.0000 O   0  0
    0.3780   -1.9470    0.0000 N   0  0
    1.1400    1.0130    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02898

> <Synonyms>
5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone

> <Origin>
Drug

> <PreferredName>
5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone

> <Canonical_Smiles>
Nc1nc(OCC2CCC(=O)N2)c3[nH]cnc3n1

> <MMDid>
37244

> <Molecular_Formula>
C10H12N6O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.102174

$$$$

  SciTegic01210910592D

104111  0  0  1  0            999 V2000
   -2.6550    0.2410    0.0000 N   0  0
   -2.4420   -0.5560    0.0000 C   0  0
   -1.6450   -0.7690    0.0000 C   0  0
   -1.0620   -0.1860    0.0000 O   0  0
   -0.2650   -0.4000    0.0000 C   0  0
   -0.0510   -1.1960    0.0000 O   0  0
    0.3190    0.1840    0.0000 N   0  0
    1.1160   -0.0300    0.0000 C   0  0
    1.6990    0.5540    0.0000 C   0  0
    2.4960    0.3400    0.0000 N   0  0
    3.0790    0.9240    0.0000 C   0  0
    3.9040    0.9240    0.0000 C   0  0
    4.4880    0.3400    0.0000 N   0  0
    5.2840    0.5540    0.0000 C   0  0
    5.8680   -0.0300    0.0000 C   0  0
    6.6650    0.1840    0.0000 C   0  0
    7.2480   -0.4000    0.0000 N   0  0
    7.0350   -1.1960    0.0000 C   0  0
    7.6180   -1.7800    0.0000 C   0  0
    8.4150   -1.5660    0.0000 N   0  0
    8.9980   -2.1500    0.0000 C   0  0
    8.7850   -2.9460    0.0000 C   0  0
    9.3680   -3.5300    0.0000 C   0  0
    9.1540   -4.3270    0.0000 N   0  0
    9.7380   -4.9100    0.0000 C   0  0
   10.5350   -4.6960    0.0000 O   0  0
    9.5240   -5.7070    0.0000 C   0  0
    8.7280   -5.9200    0.0000 C   0  0
    8.5140   -6.7170    0.0000 C   0  0
    7.7170   -6.9310    0.0000 O   0  0
    7.1340   -6.3480    0.0000 C   0  0
    7.3470   -5.5510    0.0000 O   0  0
    6.7640   -4.9670    0.0000 C   0  0
    6.9770   -4.1700    0.0000 C   0  0
    7.7740   -3.9570    0.0000 O   0  0
    5.9670   -5.1810    0.0000 C   0  0
    5.3840   -4.5970    0.0000 O   0  0
    5.7530   -5.9780    0.0000 C   0  0
    4.9560   -6.1910    0.0000 O   0  0
    6.3370   -6.5610    0.0000 C   0  0
    6.1230   -7.3580    0.0000 O   0  0
    9.0970   -7.3010    0.0000 C   0  0
    9.8940   -7.0870    0.0000 C   0  0
   10.1080   -6.2900    0.0000 C   0  0
   10.4780   -7.6710    0.0000 N   0  3
   11.2740   -7.4570    0.0000 O   0  5
   10.2640   -8.4680    0.0000 O   0  0
    8.6280   -0.7690    0.0000 C   0  0
    8.0450   -0.1860    0.0000 C   0  0
    3.9040    1.7490    0.0000 C   0  0
    4.4880    2.3320    0.0000 O   0  0
    3.0790    1.7490    0.0000 C   0  0
    2.4960    2.3320    0.0000 O   0  0
   -3.0250   -1.1390    0.0000 C   0  0
   -3.8220   -0.9260    0.0000 O   0  0
   -4.4050   -1.5090    0.0000 C   0  0
   -4.1920   -2.3060    0.0000 O   0  0
   -5.2020   -1.2960    0.0000 N   0  0
   -5.7860   -1.8790    0.0000 C   0  0
   -6.5820   -1.6650    0.0000 C   0  0
   -7.1660   -2.2490    0.0000 N   0  0
   -7.9630   -2.0350    0.0000 C   0  0
   -8.3750   -1.3210    0.0000 C   0  0
   -8.1620   -0.5240    0.0000 N   0  0
   -8.7450    0.0600    0.0000 C   0  0
   -8.5320    0.8560    0.0000 C   0  0
   -9.1150    1.4400    0.0000 C   0  0
   -8.9010    2.2370    0.0000 N   0  0
   -8.1040    2.4500    0.0000 C   0  0
   -7.8910    3.2470    0.0000 C   0  0
   -8.4740    3.8300    0.0000 N   0  0
   -8.2610    4.6270    0.0000 C   0  0
   -7.4640    4.8410    0.0000 C   0  0
   -7.2500    5.6380    0.0000 C   0  0
   -6.4540    5.8510    0.0000 N   0  0
   -6.2400    6.6480    0.0000 C   0  0
   -6.8230    7.2320    0.0000 O   0  0
   -5.4430    6.8620    0.0000 C   0  0
   -4.8600    6.2780    0.0000 C   0  0
   -4.0630    6.4920    0.0000 C   0  0
   -3.4800    5.9090    0.0000 O   0  0
   -3.6930    5.1120    0.0000 C   0  0
   -4.4900    4.8980    0.0000 O   0  0
   -4.7040    4.1010    0.0000 C   0  0
   -5.5000    3.8880    0.0000 C   0  0
   -6.0840    4.4710    0.0000 O   0  0
   -4.1200    3.5180    0.0000 C   0  0
   -4.3340    2.7210    0.0000 O   0  0
   -3.3230    3.7310    0.0000 C   0  0
   -2.7400    3.1480    0.0000 O   0  0
   -3.1100    4.5280    0.0000 C   0  0
   -2.3130    4.7420    0.0000 O   0  0
   -3.8490    7.2890    0.0000 C   0  0
   -4.4330    7.8720    0.0000 C   0  0
   -5.2300    7.6590    0.0000 C   0  0
   -4.2190    8.6690    0.0000 N   0  3
   -4.8030    9.2520    0.0000 O   0  5
   -3.4220    8.8830    0.0000 O   0  0
   -9.2710    3.6170    0.0000 C   0  0
   -9.4850    2.8200    0.0000 C   0  0
   -9.0900   -1.7330    0.0000 C   0  0
   -9.8870   -1.5200    0.0000 O   0  0
   -8.6770   -2.4480    0.0000 C   0  0
   -8.8910   -3.2440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 54  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 52  1  0
 12 13  1  0
 12 50  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 49  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 48  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 44  2  0
 28 29  2  0
 29 30  1  0
 29 42  1  0
 30 31  1  0
 31 32  1  0
 31 40  1  0
 32 33  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 48 49  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62103  1  0
 63 64  1  0
 63101  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68100  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 99  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 78 95  2  0
 79 80  2  0
 80 81  1  0
 80 93  1  0
 81 82  1  0
 82 83  1  0
 82 91  1  0
 83 84  1  0
 84 85  1  0
 84 87  1  0
 85 86  1  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  1  0
 93 94  2  0
 94 95  1  0
 94 96  1  0
 96 97  1  0
 96 98  2  0
 99100  1  0
101102  2  0
101103  1  0
103104  2  0
M  CHG  4  45   1  46  -1  96   1  97  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02903

> <Synonyms>
BV3

> <Origin>
Drug

> <PreferredName>
BV3

> <Canonical_Smiles>
NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(OC4OC(CO)C(O)C(O)C4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O)COC(=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+](=O)[O-])CC6)C(=O)C5=O

> <MMDid>
37245

> <Molecular_Formula>
C63H91N15O26

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
15

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1473.625975

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.7140   -1.2380    0.0000 N   0  0
   -0.7140   -0.4120    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140   -1.2380    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7140    1.2380    0.0000 O   0  0
   -0.7140    1.2380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02904

> <Synonyms>
Beta-3-Serine

> <Origin>
Drug

> <PreferredName>
Beta-3-Serine

> <Canonical_Smiles>
NCC(CO)C(=O)O

> <MMDid>
37246

> <Molecular_Formula>
C4H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
119.058244

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    2.1840   -1.2680    0.0000 O   0  0
    1.5170   -0.7830    0.0000 C   0  0
    1.5170    0.0420    0.0000 C   0  0
    2.1840    0.5270    0.0000 O   0  0
    0.7320    0.2970    0.0000 C   0  0
    0.2470   -0.3710    0.0000 O   0  0
    0.7320   -1.0380    0.0000 C   0  0
    0.4770   -1.8230    0.0000 C   0  0
   -0.3300   -1.9940    0.0000 O   0  0
   -0.5850   -2.7790    0.0000 P   0  0
    0.2000   -3.0340    0.0000 O   0  0
   -1.3690   -2.5240    0.0000 O   0  0
   -0.8400   -3.5640    0.0000 O   0  0
    0.4770    1.0810    0.0000 N   0  0
    0.9620    1.7490    0.0000 C   0  0
    0.4770    2.4160    0.0000 N   0  0
   -0.3080    2.1610    0.0000 C   0  0
   -1.0220    2.5740    0.0000 N   0  0
   -1.7360    2.1610    0.0000 C   0  0
   -2.4510    2.5740    0.0000 O   0  0
   -1.7360    1.3360    0.0000 N   0  0
   -1.0220    0.9240    0.0000 C   0  0
   -0.3080    1.3360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02905

> <Synonyms>
Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester

> <Origin>
Drug

> <PreferredName>
Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3nc(O)ncc23

> <MMDid>
37247

> <Molecular_Formula>
C10H13N4O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.047103

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.8830   -0.4420    0.0000 C   0  0
    1.1160   -0.1400    0.0000 C   0  0
    0.9090    0.6590    0.0000 C   0  0
    1.4340    1.2960    0.0000 O   0  0
    0.0860    0.7100    0.0000 C   0  0
   -0.2170   -0.0580    0.0000 C   0  0
   -1.0150   -0.2640    0.0000 C   0  0
   -1.5940    0.3240    0.0000 C   0  0
   -1.3730    1.1190    0.0000 O   0  0
   -2.3920    0.1180    0.0000 O   0  0
    0.4200   -0.5830    0.0000 C   0  0
    0.6150   -1.3840    0.0000 C   0  0
    0.1280   -1.3540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02906

> <Synonyms>
(2s,4s)-Alpha-Campholinic Acid

> <Origin>
Drug

> <PreferredName>
(2s,4s)-Alpha-Campholinic Acid

> <Canonical_Smiles>
CC1C(=O)CC(CC(O)O)C1(C)C

> <MMDid>
37248

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    2.0350    0.2870    0.0000 N   0  0
    1.3720   -0.2050    0.0000 C   0  0
    0.6150    0.1230    0.0000 C   0  0
   -0.0470   -0.3690    0.0000 O   0  0
   -0.8040   -0.0410    0.0000 P   0  0
   -1.1320   -0.7980    0.0000 O   0  0
   -0.4770    0.7160    0.0000 O   0  0
   -1.5620    0.2870    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02907

> <Synonyms>
2-Amino-Vinyl-Phosphate

> <Origin>
Drug

> <PreferredName>
2-Amino-Vinyl-Phosphate

> <Canonical_Smiles>
N\C=C\OP(=O)(O)O

> <MMDid>
37249

> <Molecular_Formula>
C2H6NO4P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
139.003446

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
   -0.3020   -1.5120    0.0000 O   0  0
   -0.7140   -0.7980    0.0000 P   0  0
   -1.1270   -0.0830    0.0000 O   0  0
   -1.4290   -1.2100    0.0000 O   0  0
    0.0000   -0.3850    0.0000 C   0  0
    0.0000    0.4400    0.0000 C   0  0
    0.7140    0.8520    0.0000 C   0  0
    0.7140    1.6780    0.0000 C   0  0
    0.0000    2.0900    0.0000 C   0  0
   -0.7140    1.6780    0.0000 C   0  0
   -0.7140    0.8520    0.0000 C   0  0
    0.7140   -0.7980    0.0000 P   0  0
    1.1270   -0.0830    0.0000 O   0  0
    0.3020   -1.5120    0.0000 O   0  0
    1.4290   -1.2100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02908

> <Synonyms>
RU78783

> <Origin>
Drug

> <PreferredName>
RU78783

> <Canonical_Smiles>
OP(=O)(O)C(c1ccccc1)P(=O)(O)O

> <MMDid>
37250

> <Molecular_Formula>
C7H10O6P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.995264

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
   -1.9550   -1.9710    0.0000 O   0  0
   -1.1480   -1.7990    0.0000 C   0  0
   -0.5960   -2.4120    0.0000 O   0  0
   -0.8930   -1.0150    0.0000 C   0  0
   -0.1080   -0.7600    0.0000 O   0  0
   -0.1080    0.0650    0.0000 C   0  0
   -0.8930    0.3200    0.0000 C   0  0
   -1.3780   -0.3470    0.0000 C   0  0
    0.5590    0.5500    0.0000 C   0  0
    1.3130    0.2150    0.0000 C   0  0
    1.9800    0.7000    0.0000 C   0  0
    1.8940    1.5200    0.0000 C   0  0
    1.1400    1.8560    0.0000 C   0  0
    0.4730    1.3710    0.0000 C   0  0
   -0.2810    1.7060    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02909

> <Synonyms>
5-(2-Chlorophenyl)Furan-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-(2-Chlorophenyl)Furan-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1oc(cc1)c2ccccc2Cl

> <MMDid>
37251

> <Molecular_Formula>
C11H7ClO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.00837271

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
    2.9370   -1.2830    0.0000 N   0  0
    2.2230   -0.8710    0.0000 C   0  0
    2.2230   -0.0460    0.0000 N   0  0
    1.5080    0.3670    0.0000 C   0  0
    1.5080    1.1920    0.0000 N   0  0
    0.7940   -0.0460    0.0000 C   0  0
    0.0790    0.3670    0.0000 N   0  0
   -0.6350   -0.0460    0.0000 C   0  0
   -0.6350   -0.8710    0.0000 C   0  0
    0.0790   -1.2830    0.0000 N   0  0
    0.7940   -0.8710    0.0000 C   0  0
    1.5080   -1.2830    0.0000 N   0  0
   -1.3500    0.3670    0.0000 C   0  0
   -1.3500    1.1920    0.0000 C   0  0
   -2.0640    1.6040    0.0000 C   0  0
   -2.7780    1.1920    0.0000 C   0  0
   -2.7780    0.3670    0.0000 C   0  0
   -2.0640   -0.0460    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02911

> <Synonyms>
2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine

> <Canonical_Smiles>
Nc1nc(N)c2NC(CNc2n1)c3ccccc3

> <MMDid>
37252

> <Molecular_Formula>
C12H14N6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.127994

$$$$

  SciTegic01210910592D

 52 54  0  0  1  0            999 V2000
    8.0000    5.4710    0.0000 C   0  0
    7.4480    4.8580    0.0000 C   0  0
    6.6410    5.0300    0.0000 C   0  0
    6.3860    5.8140    0.0000 O   0  0
    6.0890    4.4170    0.0000 S   0  0
    5.2820    4.5880    0.0000 C   0  0
    4.7300    3.9750    0.0000 C   0  0
    3.9230    4.1470    0.0000 N   0  0
    3.3700    3.5340    0.0000 C   0  0
    3.6260    2.7490    0.0000 O   0  0
    2.5640    3.7050    0.0000 C   0  0
    2.0110    3.0920    0.0000 C   0  0
    1.2050    3.2630    0.0000 N   0  0
    0.6520    2.6500    0.0000 C   0  0
    0.9080    1.8660    0.0000 O   0  0
   -0.1540    2.8220    0.0000 C   0  0
   -0.4090    3.6060    0.0000 O   0  0
   -0.7060    2.2090    0.0000 C   0  0
   -1.3200    2.7610    0.0000 C   0  0
   -0.0930    1.6570    0.0000 C   0  0
   -1.2580    1.5960    0.0000 C   0  0
   -2.0660    1.7670    0.0000 O   0  0
   -2.6180    1.1540    0.0000 P   0  0
   -3.2310    1.7060    0.0000 O   0  0
   -2.0040    0.6020    0.0000 O   0  0
   -3.1700    0.5410    0.0000 O   0  0
   -2.9150   -0.2440    0.0000 P   0  0
   -3.6990   -0.4980    0.0000 O   0  0
   -2.1300    0.0110    0.0000 O   0  0
   -2.6600   -1.0280    0.0000 O   0  0
   -1.8530   -1.2000    0.0000 C   0  0
   -1.5980   -1.9840    0.0000 C   0  0
   -2.0830   -2.6520    0.0000 O   0  0
   -1.5980   -3.3190    0.0000 C   0  0
   -0.8130   -3.0640    0.0000 C   0  0
   -0.1460   -3.5490    0.0000 O   0  0
   -0.8130   -2.2390    0.0000 C   0  0
   -0.1460   -1.7540    0.0000 O   0  0
    0.6080   -2.0900    0.0000 P   0  0
    0.9440   -1.3360    0.0000 O   0  0
    0.2720   -2.8440    0.0000 O   0  0
    1.3620   -2.4260    0.0000 O   0  0
   -1.8530   -4.1040    0.0000 N   0  3
   -2.6370   -4.3590    0.0000 C   0  0
   -3.3520   -3.9460    0.0000 N   0  0
   -4.0660   -4.3590    0.0000 C   0  0
   -4.0660   -5.1840    0.0000 N   0  0
   -3.3520   -5.5960    0.0000 C   0  0
   -3.3520   -6.4210    0.0000 N   0  0
   -2.6370   -5.1840    0.0000 C   0  0
   -1.8530   -5.4390    0.0000 N   0  0
   -1.3680   -4.7710    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 43 44  2  0
 43 52  1  0
 44 45  1  0
 44 50  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
M  CHG  1  43   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02912

> <Synonyms>
Propionyl Coenzyme A

> <Origin>
Drug

> <PreferredName>
Propionyl Coenzyme A

> <Canonical_Smiles>
CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)[n+]2cnc3c(N)[nH]cnc23

> <MMDid>
37253

> <Molecular_Formula>
C24H41N7O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
824.149804

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    0.7110   -3.3840    0.0000 C   0  0
    1.4260   -2.9720    0.0000 C   0  0
    2.1400   -3.3840    0.0000 C   0  0
    2.1400   -4.2090    0.0000 C   0  0
    1.4260   -2.1470    0.0000 C   0  0
    0.7110   -1.7340    0.0000 C   0  0
    0.7110   -0.9090    0.0000 C   0  0
   -0.0030   -0.4970    0.0000 C   0  0
   -0.7180   -0.9090    0.0000 C   0  0
   -0.0030    0.3280    0.0000 C   0  0
   -0.7180    0.7410    0.0000 C   0  0
   -0.7180    1.5660    0.0000 C   0  0
   -0.0030    1.9780    0.0000 C   0  0
   -0.0030    2.8030    0.0000 C   0  0
   -0.7180    3.2160    0.0000 C   0  0
   -1.4320    2.8030    0.0000 C   0  0
   -1.4320    1.9780    0.0000 C   0  0
   -1.9930    1.3730    0.0000 C   0  0
   -2.2370    1.7950    0.0000 C   0  0
    0.7110    1.5660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  2  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 17  1  0
 13 14  2  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02914

> <Synonyms>
(6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene

> <Origin>
Drug

> <PreferredName>
(6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/1\C(=CCCC1(C)C)C)/C)\C=C

> <MMDid>
37254

> <Molecular_Formula>
C20H28

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.2191

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
   -2.5080   -3.7690    0.0000 C   0  0
   -2.2530   -2.9850    0.0000 C   0  0
   -1.4680   -2.7300    0.0000 S   0  0
   -1.4680   -1.9050    0.0000 C   0  0
   -2.2530   -1.6500    0.0000 C   0  0
   -2.5080   -0.8650    0.0000 C   0  0
   -2.7380   -2.3170    0.0000 N   0  0
   -0.8010   -1.4200    0.0000 C   0  0
   -0.0470   -1.7550    0.0000 C   0  0
    0.6200   -1.2700    0.0000 C   0  0
    0.5340   -0.4500    0.0000 N   0  0
   -0.2190   -0.1140    0.0000 C   0  0
   -0.3060    0.7060    0.0000 N   0  0
    0.3620    1.1910    0.0000 C   0  0
    1.1160    0.8560    0.0000 C   0  0
    1.7830    1.3400    0.0000 C   0  0
    1.6970    2.1610    0.0000 C   0  0
    0.9430    2.4960    0.0000 C   0  0
    0.2760    2.0110    0.0000 C   0  0
    2.3640    2.6460    0.0000 C   0  0
    1.8790    3.3130    0.0000 F   0  0
    2.8490    1.9780    0.0000 F   0  0
    3.0320    3.1310    0.0000 F   0  0
   -0.8870   -0.5990    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  8 24  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02915

> <Synonyms>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine

> <Origin>
Drug

> <PreferredName>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine

> <Canonical_Smiles>
Cc1nc(C)c(s1)c2ccnc(Nc3ccc(cc3)C(F)(F)F)n2

> <MMDid>
37255

> <Molecular_Formula>
C16H13F3N4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.0813016

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    1.0840   -3.3630    0.0000 N   0  0
    1.0840   -2.5380    0.0000 C   0  0
    1.7990   -2.1250    0.0000 N   0  0
    1.7990   -1.3000    0.0000 C   0  0
    1.0840   -0.8880    0.0000 N   0  0
    0.3700   -1.3000    0.0000 C   0  0
   -0.4150   -1.0460    0.0000 N   0  0
   -0.9000   -1.7130    0.0000 C   0  0
   -0.4150   -2.3800    0.0000 N   0  0
    0.3700   -2.1250    0.0000 C   0  0
   -0.6700   -0.2610    0.0000 C   0  0
   -0.1850    0.4070    0.0000 O   0  0
   -0.6700    1.0740    0.0000 C   0  0
   -0.4150    1.8590    0.0000 C   0  0
    0.3920    2.0300    0.0000 O   0  0
    0.6470    2.8150    0.0000 S   0  0
   -0.1380    3.0700    0.0000 N   0  0
    1.4320    2.5600    0.0000 O   0  0
    0.9020    3.5990    0.0000 O   0  0
   -1.4550    0.8190    0.0000 C   0  0
   -2.1220    1.3040    0.0000 O   0  0
   -1.4550   -0.0060    0.0000 C   0  0
   -2.1220   -0.4910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02916

> <Synonyms>
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate

> <Origin>
Drug

> <PreferredName>
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COS(=O)(=O)N)C(O)C3O

> <MMDid>
37256

> <Molecular_Formula>
C10H14N6O6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.069555

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.7070   -1.7710    0.0000 C   0  0
    0.1550   -1.1580    0.0000 N   0  0
   -0.6520   -1.3290    0.0000 C   0  0
   -1.2040   -0.7160    0.0000 C   0  0
   -2.0110   -0.8880    0.0000 C   0  0
   -2.2660   -1.6720    0.0000 C   0  0
   -1.7140   -2.2860    0.0000 C   0  0
   -0.9070   -2.1140    0.0000 C   0  0
   -3.0730   -1.8440    0.0000 C   0  0
   -3.3280   -2.6290    0.0000 O   0  0
   -3.6250   -1.2310    0.0000 N   0  0
   -4.4320   -1.4020    0.0000 O   0  0
    0.4100   -0.3730    0.0000 S   0  0
    1.1950   -0.6280    0.0000 O   0  0
   -0.3740   -0.1180    0.0000 O   0  0
    0.6650    0.4110    0.0000 C   0  0
    1.4500    0.6660    0.0000 S   0  0
    1.4500    1.4910    0.0000 C   0  0
    0.6650    1.7460    0.0000 C   0  0
    0.1800    1.0790    0.0000 C   0  0
    2.1170    1.9760    0.0000 C   0  0
    2.8710    1.6410    0.0000 C   0  0
    3.5380    2.1260    0.0000 C   0  0
    3.4520    2.9460    0.0000 C   0  0
    2.6980    3.2820    0.0000 C   0  0
    2.0310    2.7970    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 16 20  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02917

> <Synonyms>
N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide

> <Origin>
Drug

> <PreferredName>
N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide

> <Canonical_Smiles>
CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3

> <MMDid>
37257

> <Molecular_Formula>
C17H15N3O4S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.050399

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
    0.2630   -2.2800    0.0000 C   0  0
   -0.4510   -1.8670    0.0000 O   0  0
   -0.4510   -1.0420    0.0000 C   0  0
    0.2630   -0.6300    0.0000 C   0  0
    0.2630    0.1950    0.0000 C   0  0
   -0.4510    0.6080    0.0000 C   0  0
   -1.1660    0.1950    0.0000 C   0  0
   -1.1660   -0.6300    0.0000 C   0  0
   -1.8800   -1.0420    0.0000 O   0  0
   -2.5950   -0.6300    0.0000 C   0  0
   -2.5950    0.1950    0.0000 F   0  0
   -3.3090   -1.0420    0.0000 F   0  0
    0.9780    0.6080    0.0000 C   0  0
    1.6920    0.1950    0.0000 N   0  0
    2.4070    0.6080    0.0000 N   0  0
    2.4070    1.4330    0.0000 C   0  0
    3.1210    1.8450    0.0000 O   0  0
    1.6920    1.8450    0.0000 C   0  0
    0.9780    1.4330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  5 13  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 13 14  2  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02918

> <Synonyms>
6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One

> <Origin>
Drug

> <PreferredName>
6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One

> <Canonical_Smiles>
COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2

> <MMDid>
37258

> <Molecular_Formula>
C12H10F2N2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.0659494

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    3.0700    0.5500    0.0000 C   0  0
    3.0700   -0.2750    0.0000 O   0  0
    2.3550   -0.6880    0.0000 C   0  0
    1.6410   -0.2750    0.0000 C   0  0
    0.9260   -0.6880    0.0000 C   0  0
    0.2120   -0.2750    0.0000 C   0  0
    0.2120    0.5500    0.0000 N   0  0
    0.9260    0.9620    0.0000 C   0  0
   -0.5030    0.9620    0.0000 C   0  0
   -0.5030    1.7880    0.0000 C   0  0
   -1.2170    2.2000    0.0000 N   0  0
   -1.9320    1.7880    0.0000 C   0  0
   -2.6460    2.2000    0.0000 N   0  0
   -3.3610    1.7880    0.0000 C   0  0
   -4.0750    2.2000    0.0000 N   0  0
   -3.3610    0.9620    0.0000 N   0  0
   -2.6460    0.5500    0.0000 C   0  0
   -2.6460   -0.2750    0.0000 N   0  0
   -1.9320    0.9620    0.0000 C   0  0
   -1.2170    0.5500    0.0000 C   0  0
    0.9260   -1.5120    0.0000 C   0  0
    1.6410   -1.9250    0.0000 C   0  0
    1.6410   -2.7500    0.0000 O   0  0
    0.9260   -3.1620    0.0000 C   0  0
    2.3550   -1.5120    0.0000 C   0  0
    3.0700   -1.9250    0.0000 O   0  0
    3.0700   -2.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 20  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02919

> <Synonyms>
2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

> <Canonical_Smiles>
COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC

> <MMDid>
37259

> <Molecular_Formula>
C18H22N6O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.175339

$$$$

  SciTegic01210910592D

 44 51  0  0  1  0            999 V2000
    2.7080    0.4840    0.0000 C   0  0
    1.9120    0.6070    0.0000 C   0  0
    1.4100    1.2560    0.0000 C   0  0
    2.0980    1.6960    0.0000 C   0  0
    1.5640    2.3360    0.0000 C   0  0
    2.1290    2.9320    0.0000 C   0  0
    2.9410    2.7920    0.0000 O   0  0
    1.6320    3.5850    0.0000 O   0  0
    0.6090    0.9720    0.0000 C   0  0
   -0.0790    1.3610    0.0000 C   0  0
   -0.7580    1.0040    0.0000 C   0  0
   -0.8370    0.1580    0.0000 N   0  0
   -1.6740    0.0740    0.0000 C   0  0
   -2.0510    0.8250    0.0000 C   0  0
   -2.8370    1.0410    0.0000 C   0  0
   -1.4750    1.3970    0.0000 C   0  0
   -1.3850    2.2240    0.0000 C   0  0
   -2.1440    2.5460    0.0000 C   0  0
   -2.2020    3.3690    0.0000 C   0  0
   -1.5220    3.8360    0.0000 O   0  0
   -2.9500    3.7170    0.0000 O   0  0
   -2.0280   -0.6370    0.0000 C   0  0
   -1.6130   -1.3260    0.0000 C   0  0
   -1.8910   -2.1530    0.0000 C   0  0
   -1.2260   -2.6250    0.0000 C   0  0
   -0.8660   -3.3710    0.0000 C   0  0
   -0.2780   -3.9500    0.0000 C   0  0
   -0.6250   -2.1490    0.0000 C   0  5
   -0.7890   -1.3080    0.0000 N   0  0
   -0.1030   -0.5430    0.0000 Zn  0  2
    0.6220   -1.2020    0.0000 N   0  0
    0.6420   -2.0290    0.0000 C   0  0
    0.0230   -2.4570    0.0000 C   0  0
    1.3730   -2.3060    0.0000 C   0  0
    1.9110   -1.6640    0.0000 C   0  0
    2.5120   -1.0490    0.0000 C   0  0
    3.1830   -1.4980    0.0000 C   0  0
    1.4770   -1.0850    0.0000 C   0  0
    1.8330   -0.4890    0.0000 C   0  0
    1.4740    0.0530    0.0000 C   0  5
    0.6090    0.1640    0.0000 N   0  0
    1.8490   -2.9000    0.0000 C   0  0
   -2.3020   -2.9100    0.0000 C   0  0
   -2.8780   -0.7770    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 40  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 41  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  2  0
 22 44  1  0
 23 24  1  0
 23 29  1  0
 24 25  2  0
 24 43  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 41  1  0
 31 32  1  0
 31 38  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 34 42  1  0
 35 36  1  0
 35 38  1  0
 36 37  2  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
M  CHG  3  28  -1  30   2  40  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02920

> <Synonyms>
Zn(Ii)-(20-Oxo-Protoporphyrin Ix)

> <Origin>
Drug

> <PreferredName>
Zn(Ii)-(20-Oxo-Protoporphyrin Ix)

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4C(=C5N6[C-](C=C7N8C(=C[C-]1N2[Zn+2]68n34)C(=C7C)C=C)C(=C5C)C=C)O

> <MMDid>
37260

> <Molecular_Formula>
C34H32N4O5Zn

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.1664176

$$$$

  SciTegic01210910592D

 18 20  0  0  1  0            999 V2000
   -0.9730    1.9900    0.0000 C   0  0
   -0.2750    1.5500    0.0000 C   0  0
   -0.3070    0.7250    0.0000 C   0  0
    0.3910    0.2860    0.0000 N   0  0
    1.1210    0.6700    0.0000 C   0  0
    1.8190    0.2300    0.0000 O   0  0
    1.1530    1.4940    0.0000 N   0  0
    0.4550    1.9340    0.0000 C   0  0
    0.4870    2.7590    0.0000 O   0  0
    0.3590   -0.5390    0.0000 C   0  0
   -0.4260   -0.2840    0.0000 C   0  0
   -0.9100   -0.9510    0.0000 C   0  0
   -1.7350   -0.9510    0.0000 O   0  0
   -0.4260   -1.6190    0.0000 C   0  0
   -0.6800   -2.4030    0.0000 C   0  0
   -1.4870   -2.5750    0.0000 O   0  0
    0.3590   -1.3640    0.0000 C   0  0
    1.0740   -0.9510    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 10 17  1  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02921

> <Synonyms>
(South)-Methanocarba-Thymidine

> <Origin>
Drug

> <PreferredName>
(South)-Methanocarba-Thymidine

> <Canonical_Smiles>
CC1=CN(C(=O)NC1=O)C23CC(O)C(CO)C2C3

> <MMDid>
37261

> <Molecular_Formula>
C12H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.111008

$$$$

  SciTegic01210910592D

 11 10  0  0  0  0            999 V2000
    0.7370   -0.9480    0.0000 O   0  0
    0.1300   -0.3550    0.0000 C   0  0
   -0.0410   -1.1690    0.0000 O   0  0
    0.7220    0.2280    0.0000 C   0  0
    0.2400    0.9200    0.0000 F   0  0
    1.5960    0.1320    0.0000 F   0  0
    1.0800    0.9990    0.0000 F   0  0
   -0.6940    0.0030    0.0000 C   0  0
   -1.1770   -0.6790    0.0000 F   0  0
   -1.0010    0.7380    0.0000 F   0  0
   -1.5920    0.1320    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02922

> <Synonyms>
Hexafluoroacetone Hydrate

> <Origin>
Drug

> <PreferredName>
Hexafluoroacetone Hydrate

> <Canonical_Smiles>
OC(O)(C(F)(F)F)C(F)(F)F

> <MMDid>
37262

> <Molecular_Formula>
C3H2F6O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.9958992

$$$$

  SciTegic01210910592D

 20 19  0  0  1  0            999 V2000
   -1.1360    0.9890    0.0000 C   0  0
   -0.3850    0.6470    0.0000 C   0  0
    0.2860    1.1260    0.0000 N   0  0
   -0.3060   -0.1740    0.0000 C   0  0
    0.4440   -0.5170    0.0000 C   0  0
    1.1160   -0.0380    0.0000 C   0  0
    1.8670   -0.3800    0.0000 C   0  0
    2.5380    0.0990    0.0000 C   0  0
    3.2890   -0.2430    0.0000 C   0  0
    3.9610    0.2360    0.0000 C   0  0
    3.8820    1.0570    0.0000 O   0  0
    4.7120   -0.1060    0.0000 O   0  0
   -0.9780   -0.6540    0.0000 N   0  0
   -1.7290   -0.3110    0.0000 C   0  0
   -1.8080    0.5100    0.0000 O   0  0
   -2.4000   -0.7900    0.0000 O   0  0
   -3.1510   -0.4480    0.0000 P   0  0
   -3.4930   -1.1990    0.0000 O   0  0
   -2.8090    0.3020    0.0000 O   0  0
   -3.9020   -0.1060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02927

> <Synonyms>
Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid

> <Origin>
Drug

> <PreferredName>
Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid

> <Canonical_Smiles>
CC(N)C(CCCCCC(=O)O)NC(=O)OP(=O)(O)O

> <MMDid>
37263

> <Molecular_Formula>
C10H21N2O7P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.10864

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    1.1430   -0.7700    0.0000 N   0  0
    0.4290   -1.1820    0.0000 C   0  0
   -0.2860   -0.7700    0.0000 C   0  0
   -0.2860    0.0550    0.0000 C   0  0
    0.4290    0.4680    0.0000 C   0  0
    0.4290    1.2920    0.0000 C   0  0
    1.1430    1.7050    0.0000 N   0  0
   -0.2860    1.7050    0.0000 C   0  0
   -0.2860    2.5300    0.0000 O   0  0
   -1.0000    1.2920    0.0000 C   0  0
   -1.0000    0.4680    0.0000 C   0  0
   -1.7150    0.0550    0.0000 O   0  0
    0.4290   -2.0070    0.0000 C   0  0
   -0.2860   -2.4200    0.0000 O   0  0
    1.1430   -2.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02928

> <Synonyms>
3-Amino-6-Hydroxy-Tyrosine

> <Origin>
Drug

> <PreferredName>
3-Amino-6-Hydroxy-Tyrosine

> <Canonical_Smiles>
NC(Cc1cc(N)c(O)cc1O)C(=O)O

> <MMDid>
37264

> <Molecular_Formula>
C9H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.079708

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    5.7070    0.2090    0.0000 C   0  0
    4.9930   -0.2030    0.0000 O   0  0
    4.2780    0.2090    0.0000 C   0  0
    4.2780    1.0340    0.0000 C   0  0
    3.5640    1.4470    0.0000 C   0  0
    2.8490    1.0340    0.0000 C   0  0
    2.2040    1.5490    0.0000 S   0  0
    1.4000    1.3650    0.0000 C   0  0
    1.0420    0.6220    0.0000 C   0  0
    1.4000   -0.1210    0.0000 N   0  0
    2.2040   -0.3050    0.0000 C   0  0
    2.8490    0.2090    0.0000 C   0  0
    3.5640   -0.2030    0.0000 C   0  0
    0.8860   -0.7660    0.0000 C   0  0
    1.1870   -1.5340    0.0000 O   0  0
    0.0700   -0.6430    0.0000 C   0  0
   -0.4450   -1.2880    0.0000 C   0  0
   -1.2600   -1.1660    0.0000 N   0  0
   -1.5620   -0.3980    0.0000 C   0  0
   -2.3780   -0.2740    0.0000 C   0  0
   -2.8920   -0.9200    0.0000 C   0  0
   -2.5910   -1.6880    0.0000 C   0  0
   -1.7750   -1.8100    0.0000 C   0  0
   -3.7080   -0.7970    0.0000 C   0  0
   -4.0090   -0.0290    0.0000 C   0  0
   -3.4950    0.6160    0.0000 C   0  0
   -3.7960    1.3840    0.0000 C   0  0
   -4.6120    1.5070    0.0000 C   0  0
   -5.1260    0.8620    0.0000 C   0  0
   -4.8250    0.0940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 13  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02929

> <Synonyms>
K201

> <Origin>
Drug

> <PreferredName>
K201

> <Canonical_Smiles>
COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(Cc4ccccc4)CC3

> <MMDid>
37265

> <Molecular_Formula>
C25H32N2O2S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.218449

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 O   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 O   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 O   0  0
    2.4080    2.4280    0.0000 P   0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 S   0  0
    2.9600    1.8140    0.0000 O   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02930

> <Synonyms>
Phosphothiophosphoric Acid-Adenylate Ester

> <Origin>
Drug

> <PreferredName>
Phosphothiophosphoric Acid-Adenylate Ester

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)S)C(O)C3O

> <MMDid>
37266

> <Molecular_Formula>
C10H16N5O12P3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.972907

$$$$

  SciTegic01210910592D

 63 67  0  0  1  0            999 V2000
    3.8350    0.5750    0.0000 C   0  0
    3.0150    0.6610    0.0000 C   0  0
    2.1940    0.7480    0.0000 C   0  0
    3.1010    1.4820    0.0000 C   0  0
    3.8550    1.8170    0.0000 O   0  0
    3.9410    2.6380    0.0000 P   0  0
    4.7620    2.5520    0.0000 O   0  0
    3.1200    2.7240    0.0000 O   0  0
    4.0270    3.4580    0.0000 O   0  0
    3.3600    3.9430    0.0000 P   0  0
    3.8450    4.6110    0.0000 O   0  0
    2.8750    3.2760    0.0000 O   0  0
    2.6920    4.4280    0.0000 O   0  0
    1.9390    4.0930    0.0000 C   0  0
    1.2710    4.5780    0.0000 C   0  0
    1.2710    5.4020    0.0000 O   0  0
    0.4870    5.6570    0.0000 C   0  0
    0.0020    4.9900    0.0000 C   0  0
   -0.8230    4.9900    0.0000 O   0  0
    0.4870    4.3230    0.0000 C   0  0
    0.2320    3.5380    0.0000 O   0  0
   -0.5750    3.3660    0.0000 P   0  0
   -0.4040    2.5590    0.0000 O   0  0
   -0.7470    4.1730    0.0000 O   0  0
   -1.3820    3.1950    0.0000 O   0  0
    0.2320    6.4420    0.0000 N   0  0
    0.7170    7.1100    0.0000 C   0  0
    0.2320    7.7770    0.0000 N   0  0
   -0.5530    7.5220    0.0000 C   0  0
   -1.2670    7.9340    0.0000 C   0  0
   -1.2670    8.7600    0.0000 N   0  0
   -1.9820    7.5220    0.0000 N   0  0
   -1.9820    6.6970    0.0000 C   0  0
   -1.2670    6.2840    0.0000 N   0  0
   -0.5530    6.6970    0.0000 C   0  0
    2.9290   -0.1590    0.0000 C   0  0
    3.5960   -0.6440    0.0000 O   0  0
    2.1750   -0.4950    0.0000 C   0  0
    1.5080   -0.0100    0.0000 O   0  0
    2.0890   -1.3150    0.0000 N   0  0
    1.3350   -1.6510    0.0000 C   0  0
    1.2490   -2.4710    0.0000 C   0  0
    0.4950   -2.8070    0.0000 C   0  0
   -0.1720   -2.3220    0.0000 O   0  0
    0.4090   -3.6270    0.0000 N   0  0
   -0.3450   -3.9630    0.0000 C   0  0
   -0.4310   -4.7830    0.0000 C   0  0
   -1.1850   -5.1190    0.0000 S   0  0
   -1.2710   -5.9390    0.0000 C   0  0
   -2.0250   -6.2750    0.0000 C   0  0
   -2.6920   -5.7900    0.0000 O   0  0
   -2.1110   -7.0950    0.0000 N   0  0
   -2.8640   -7.4310    0.0000 C   0  0
   -2.9510   -8.2520    0.0000 C   0  0
   -3.7040   -8.5870    0.0000 C   0  0
   -4.4190   -8.1740    0.0000 C   0  0
   -5.0320   -8.7260    0.0000 N   0  0
   -4.6960   -9.4800    0.0000 C   0  0
   -5.0320  -10.2340    0.0000 C   0  0
   -4.5470  -10.9010    0.0000 C   0  0
   -3.7270  -10.8150    0.0000 C   0  0
   -3.3910  -10.0610    0.0000 C   0  0
   -3.8760   -9.3940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 63  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 63  2  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02931

> <Synonyms>
Coa-S-Acetyl Tryptamine

> <Origin>
Drug

> <PreferredName>
Coa-S-Acetyl Tryptamine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccccc45

> <MMDid>
37267

> <Molecular_Formula>
C33H48N9O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
9

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
967.210178

$$$$

  SciTegic01210910592D

 20 22  0  0  1  0            999 V2000
    1.7670   -2.6290    0.0000 C   0  0
    1.8530   -1.8080    0.0000 C   0  0
    2.6060   -1.4730    0.0000 O   0  0
    1.1850   -1.3230    0.0000 C   0  0
    1.1850   -0.4980    0.0000 O   0  0
    0.4010   -0.2430    0.0000 C   0  0
   -0.0840   -0.9110    0.0000 C   0  0
   -0.9090   -0.9110    0.0000 O   0  0
    0.4010   -1.5780    0.0000 C   0  0
    0.1460   -2.3630    0.0000 O   0  0
    0.1460    0.5410    0.0000 N   0  0
    0.6310    1.2090    0.0000 C   0  0
    0.1460    1.8760    0.0000 N   0  0
   -0.6390    1.6210    0.0000 C   0  0
   -1.3530    2.0340    0.0000 C   0  0
   -1.3530    2.8590    0.0000 C   0  0
   -2.0680    1.6210    0.0000 N   0  0
   -2.0680    0.7960    0.0000 C   0  0
   -1.3530    0.3840    0.0000 N   0  0
   -0.6390    0.7960    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
 11 20  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02934
DB03952

> <Synonyms>
9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine
9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine

> <Origin>
Drug
Drug

> <PreferredName>
9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine

> <Canonical_Smiles>
CC(O)C1OC(C(O)C1O)n2cnc3c(C)ncnc23

> <MMDid>
37268

> <Molecular_Formula>
C12H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.117156

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    2.8580    0.1830    0.0000 C   0  0
    2.1430   -0.2290    0.0000 O   0  0
    1.4290    0.1830    0.0000 C   0  0
    0.7140   -0.2290    0.0000 C   0  0
    0.0000    0.1830    0.0000 O   0  0
   -0.7140   -0.2290    0.0000 C   0  0
   -1.4290    0.1830    0.0000 C   0  0
   -2.1430   -0.2290    0.0000 O   0  0
   -2.8580    0.1830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02935

> <Synonyms>
1-Methoxy-2-(2-Methoxyethoxy)Ethane

> <Origin>
Drug

> <PreferredName>
1-Methoxy-2-(2-Methoxyethoxy)Ethane

> <Canonical_Smiles>
COCCOCCOC

> <MMDid>
37269

> <Molecular_Formula>
C6H14O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.094295

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    2.9990   -0.1390    0.0000 C   0  0
    2.1740   -0.1390    0.0000 C   0  0
    1.6890    0.5280    0.0000 N   0  0
    1.9440    1.3130    0.0000 C   0  0
    1.3920    1.9260    0.0000 C   0  0
    1.6470    2.7100    0.0000 C   0  0
    1.0950    3.3240    0.0000 C   0  0
    0.2880    3.1520    0.0000 C   0  0
    0.0330    2.3680    0.0000 C   0  0
    0.5850    1.7540    0.0000 C   0  0
    0.9050    0.2730    0.0000 C   0  0
    0.1900    0.6860    0.0000 C   0  0
   -0.5240    0.2730    0.0000 C   0  0
   -0.5240   -0.5520    0.0000 C   0  0
   -1.2390   -0.9640    0.0000 O   0  0
   -1.9530   -0.5520    0.0000 C   0  0
   -2.6680   -0.9640    0.0000 C   0  0
   -3.3820   -0.5520    0.0000 C   0  0
   -4.0970   -0.9640    0.0000 C   0  0
   -4.0970   -1.7890    0.0000 O   0  0
   -4.8110   -0.5520    0.0000 O   0  0
    0.1900   -0.9640    0.0000 C   0  0
    0.9050   -0.5520    0.0000 C   0  0
    1.6890   -0.8070    0.0000 C   0  0
    1.9440   -1.5910    0.0000 C   0  0
    1.3920   -2.2040    0.0000 C   0  0
    0.5850   -2.0330    0.0000 N   0  0
    1.6470   -2.9890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 24  2  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 23  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02936

> <Synonyms>
4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid

> <Origin>
Drug

> <PreferredName>
4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid

> <Canonical_Smiles>
Cc1c(CC(=O)N)c2cc(OCCCC(=O)O)ccc2n1Cc3ccccc3

> <MMDid>
37270

> <Molecular_Formula>
C22H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.173608

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 O   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 O   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 C   0  0
    2.4080    2.4280    0.0000 As  0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 O   0  0
    2.9600    1.8140    0.0000 O   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02937

> <Synonyms>
Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)C(O)C3O

> <MMDid>
37271

> <Molecular_Formula>
C11H18AsN5O12P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.9643204

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    0.0000    0.4120    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
   -0.7140    1.6500    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
    0.0000    2.8880    0.0000 C   0  0
   -0.7140    3.3000    0.0000 C   0  0
   -1.4290    2.8880    0.0000 C   0  0
   -1.4290    2.0620    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
    0.7140   -0.8250    0.0000 C   0  0
    0.7140   -1.6500    0.0000 C   0  0
    0.0000   -2.0620    0.0000 C   0  0
    0.0000   -2.8880    0.0000 C   0  0
    0.7140   -3.3000    0.0000 C   0  0
    1.4290   -2.8880    0.0000 C   0  0
    1.4290   -2.0620    0.0000 C   0  0
  1  2  1  0
  1  9  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02939

> <Synonyms>
[(1e)-4-Phenylbut-1-Enyl]Benzene

> <Origin>
Drug

> <PreferredName>
[(1e)-4-Phenylbut-1-Enyl]Benzene

> <Canonical_Smiles>
C(Cc1ccccc1)\C=C\c2ccccc2

> <MMDid>
37272

> <Molecular_Formula>
C16H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.1252

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -2.4680    0.2350    0.0000 C   0  0
   -1.6690    0.0280    0.0000 C   0  0
   -1.0910    0.6170    0.0000 C   0  0
   -1.3110    1.4120    0.0000 N   0  0
   -0.2920    0.4100    0.0000 C   0  0
    0.0100   -0.3570    0.0000 N   0  0
    0.8340   -0.3070    0.0000 C   0  0
    1.0400    0.4920    0.0000 C   0  0
    0.3440    0.9350    0.0000 S   0  0
    1.3590   -0.9430    0.0000 C   0  0
    2.1720   -0.8070    0.0000 O   0  0
    1.0700   -1.7160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02940

> <Synonyms>
(4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
(4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid

> <Canonical_Smiles>
C\C=C(/N)\C1=NC(CS1)C(=O)O

> <MMDid>
37273

> <Molecular_Formula>
C7H10N2O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.046299

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   -0.4460   -1.0830    0.0000 C   0  0
   -1.1610   -0.6700    0.0000 C   0  0
   -1.8760   -1.0830    0.0000 N   0  0
   -1.1610    0.1550    0.0000 C   0  0
   -0.4460    0.5670    0.0000 C   0  0
    0.2680    0.1550    0.0000 C   0  0
    0.9820    0.5670    0.0000 C   0  0
    1.6970    0.1550    0.0000 C   0  0
    2.4110    0.5670    0.0000 C   0  0
    3.1260    0.1550    0.0000 C   0  0
    3.1260   -0.6700    0.0000 O   0  0
    3.8400    0.5670    0.0000 O   0  0
   -1.8760    0.5670    0.0000 C   0  0
   -2.5900    0.1550    0.0000 C   0  0
   -2.5900   -0.6700    0.0000 O   0  0
   -3.3040    0.5670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02941

> <Synonyms>
3-(1-Aminoethyl)Nonanedioic Acid

> <Origin>
Drug

> <PreferredName>
3-(1-Aminoethyl)Nonanedioic Acid

> <Canonical_Smiles>
CC(N)C(CCCCCC(=O)O)CC(=O)O

> <MMDid>
37274

> <Molecular_Formula>
C11H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.147059

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -0.1790   -2.0830    0.0000 O   0  0
   -0.1790   -1.2580    0.0000 C   0  0
    0.5360   -0.8460    0.0000 C   0  0
    1.2500   -1.2580    0.0000 O   0  0
    0.5360   -0.0210    0.0000 C   0  0
    1.2500    0.3920    0.0000 O   0  0
    1.9650   -0.0210    0.0000 P   0  0
    2.3770    0.6940    0.0000 O   0  0
    1.5520   -0.7350    0.0000 O   0  0
    2.6790   -0.4330    0.0000 O   0  0
   -0.1790    0.3920    0.0000 C   0  0
   -0.1790    1.2170    0.0000 O   0  0
   -0.8930   -0.0210    0.0000 C   0  0
   -1.6080    0.3920    0.0000 O   0  0
   -1.6080    1.2170    0.0000 P   0  0
   -2.4330    1.2170    0.0000 O   0  0
   -0.7830    1.2170    0.0000 O   0  0
   -1.6080    2.0420    0.0000 O   0  0
   -0.8930   -0.8460    0.0000 C   0  0
   -1.6080   -1.2580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02942

> <Synonyms>
Inositol 1,3-Bisphosphate

> <Origin>
Drug

> <PreferredName>
Inositol 1,3-Bisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O

> <MMDid>
37275

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   -1.0440   -4.5690    0.0000 C   0  0
   -1.7590   -4.1570    0.0000 O   0  0
   -1.7590   -3.3320    0.0000 C   0  0
   -1.0440   -2.9190    0.0000 C   0  0
   -1.0440   -2.0940    0.0000 C   0  0
   -1.7590   -1.6820    0.0000 C   0  0
   -1.7590   -0.8570    0.0000 C   0  0
   -1.0440   -0.4440    0.0000 S   0  0
   -1.0440    0.3810    0.0000 C   0  0
   -0.3300    0.7930    0.0000 C   0  0
    0.3850    0.3810    0.0000 N   0  0
    1.0990    0.7930    0.0000 C   0  0
    1.0990    1.6180    0.0000 O   0  0
    1.8140    0.3810    0.0000 C   0  0
    2.5280    0.7930    0.0000 C   0  0
    3.2430    0.3810    0.0000 C   0  0
    3.9570    0.7930    0.0000 N   0  0
   -0.3300    1.6180    0.0000 C   0  0
   -1.0440    2.0310    0.0000 O   0  0
    0.3850    2.0310    0.0000 N   0  0
    0.3850    2.8560    0.0000 C   0  0
    1.0990    3.2680    0.0000 C   0  0
    1.8140    2.8560    0.0000 O   0  0
    1.0990    4.0930    0.0000 O   0  0
   -2.4730   -2.0940    0.0000 C   0  0
   -2.4730   -2.9190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 26  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 25  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02943

> <Synonyms>
N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine

> <Origin>
Drug

> <PreferredName>
N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine

> <Canonical_Smiles>
COc1ccc(CSCC(NC(=O)CCCN)C(=O)NCC(=O)O)cc1

> <MMDid>
37276

> <Molecular_Formula>
C17H25N3O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.151493

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    1.1180   -2.7130    0.0000 N   0  0
    1.1180   -1.8880    0.0000 C   0  0
    1.8320   -1.4760    0.0000 N   0  0
    1.8320   -0.6510    0.0000 C   0  0
    2.5460   -0.2380    0.0000 F   0  0
    1.1180   -0.2380    0.0000 N   0  0
    0.4030   -0.6510    0.0000 C   0  0
   -0.3820   -0.3960    0.0000 N   0  0
   -0.8660   -1.0630    0.0000 C   0  0
   -0.3820   -1.7300    0.0000 N   0  0
    0.4030   -1.4760    0.0000 C   0  0
   -0.6360    0.3890    0.0000 C   0  0
   -0.1520    1.0560    0.0000 C   0  0
   -0.6360    1.7240    0.0000 C   0  0
   -0.3820    2.5080    0.0000 O   0  0
   -1.4210    1.4690    0.0000 C   0  0
   -2.0890    1.9540    0.0000 C   0  0
   -2.0020    2.7740    0.0000 O   0  0
   -1.4210    0.6440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02947

> <Synonyms>
2-Fluoro-2'-Deoxyadenosine

> <Origin>
Drug

> <PreferredName>
2-Fluoro-2'-Deoxyadenosine

> <Canonical_Smiles>
Nc1nc(F)nc2c1ncn2C3CC(O)C(CO)O3

> <MMDid>
37277

> <Molecular_Formula>
C10H12FN5O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.0924182

$$$$

  SciTegic01210910592D

 44 51  0  0  1  0            999 V2000
    1.6640    2.7760    0.0000 C   0  0
    1.1830    2.1610    0.0000 C   0  0
    0.3960    1.8770    0.0000 C   0  0
   -0.2920    2.3010    0.0000 C   0  0
   -0.9980    1.9650    0.0000 C   0  0
   -1.7360    2.3710    0.0000 C   0  0
   -1.8650    3.2200    0.0000 C   0  0
   -2.6370    3.5270    0.0000 O   0  0
   -1.2220    3.7480    0.0000 C   0  0
   -2.3140    1.7960    0.0000 C   0  0
   -1.9200    1.0460    0.0000 C   0  0
   -2.2480    0.3180    0.0000 C   0  0
   -1.8230   -0.3630    0.0000 C   0  0
   -1.0200   -0.3200    0.0000 N   0  0
   -0.8080   -1.1580    0.0000 C   0  0
   -0.1160   -1.3940    0.0000 C   0  0
    0.4280   -0.9500    0.0000 C   0  0
    0.2490   -0.1180    0.0000 N   0  0
    1.3430   -0.3290    0.0000 C   0  0
    1.5140    0.1930    0.0000 C   0  0
    1.2780    0.9340    0.0000 C   0  0
    1.7120    1.5360    0.0000 C   0  0
    2.4470    1.1120    0.0000 C   0  0
    2.7760    0.3470    0.0000 C   0  0
    0.3960    1.0850    0.0000 N   0  0
   -0.3480    0.4400    0.0000 Fe  0  0
   -1.0880    1.1380    0.0000 N   0  0
    0.9110    0.2120    0.0000 C   0  0
    1.8700    0.5250    0.0000 C   0  0
    1.2200   -0.8850    0.0000 C   0  0
    1.0270   -1.6560    0.0000 C   0  0
    1.8280   -1.4930    0.0000 C   0  0
    2.1510   -2.2200    0.0000 C   0  0
    1.6990   -2.8840    0.0000 O   0  0
    2.9620   -2.2850    0.0000 O   0  0
   -1.3670   -1.6680    0.0000 C   0  0
   -2.0650   -1.1950    0.0000 C   0  0
   -2.4930   -1.9120    0.0000 C   0  0
   -0.7480   -2.3340    0.0000 C   0  0
    0.0940   -2.5180    0.0000 C   0  0
    0.3120   -3.3080    0.0000 C   0  0
   -0.2460   -3.9130    0.0000 O   0  0
    1.0390   -3.6870    0.0000 O   0  0
   -3.1480    1.9640    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  3 25  1  0
  4  5  2  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
 10 44  1  0
 11 12  1  0
 11 27  1  0
 12 13  2  0
 13 14  1  0
 13 37  1  0
 14 15  1  0
 14 26  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 17 18  1  0
 17 30  2  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 19 28  2  0
 20 21  2  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23 24  2  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  2  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02949

> <Synonyms>
2-Acetyl-Protoporphyrin Ix

> <Origin>
Drug

> <PreferredName>
2-Acetyl-Protoporphyrin Ix

> <Canonical_Smiles>
CC1=C2C=C3C(C(=C)O)C(=C4C=C5N6C(=Cc7c(CCC(=O)O)c(C)c8C=C(C1C=C)N2[Fe]6(N34)n78)C(=C5C)CCC(=O)O)C

> <MMDid>
37278

> <Molecular_Formula>
C34H34FeN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.1925358

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
   -1.0570   -2.5760    0.0000 N   0  0
   -0.4350   -2.0330    0.0000 C   0  0
    0.3690   -2.2160    0.0000 N   0  0
    0.7920   -1.5080    0.0000 C   0  0
    1.6140   -1.4340    0.0000 O   0  0
    0.2490   -0.8870    0.0000 C   0  0
   -0.5090   -1.2110    0.0000 N   0  0
    0.4330   -0.0820    0.0000 C   0  0
    1.2370    0.1010    0.0000 C   0  0
    1.5950    0.8440    0.0000 C   0  0
    1.2370    1.5880    0.0000 N   0  0
    0.4330    1.7710    0.0000 C   0  0
    0.2490    2.5760    0.0000 O   0  0
   -0.2120    1.2570    0.0000 C   0  0
   -0.9970    1.5120    0.0000 N   0  0
   -1.4820    0.8440    0.0000 C   0  0
   -0.9970    0.1770    0.0000 C   0  0
   -0.2120    0.4320    0.0000 C   0  0
   -2.3070    0.8440    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 18  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02950

> <Synonyms>
Hymenialdisine

> <Origin>
Drug

> <PreferredName>
Hymenialdisine

> <Canonical_Smiles>
NC1=NC(=O)C(=N1)C2CCNC(=O)C3=NC(=CC23)Br

> <MMDid>
37279

> <Molecular_Formula>
C11H10BrN5O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.0017876

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.4950   -1.9990    0.0000 O   0  0
    0.2200   -1.5860    0.0000 C   0  0
    0.9340   -1.9990    0.0000 O   0  0
    0.2200   -0.7620    0.0000 C   0  0
    0.9340   -0.3490    0.0000 C   0  0
    1.6490   -0.7620    0.0000 S   0  0
   -0.4950   -0.3490    0.0000 C   0  0
   -0.4950    0.4760    0.0000 C   0  0
    0.2200    0.8880    0.0000 C   0  0
    0.2200    1.7140    0.0000 C   0  0
   -0.4950    2.1260    0.0000 C   0  0
   -1.2090    1.7140    0.0000 C   0  0
   -1.2090    0.8880    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02953

> <Synonyms>
2-Thiomethyl-3-Phenylpropanoic Acid

> <Origin>
Drug

> <PreferredName>
2-Thiomethyl-3-Phenylpropanoic Acid

> <Canonical_Smiles>
OC(=O)C(CS)Cc1ccccc1

> <MMDid>
37280

> <Molecular_Formula>
C10H12O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.055801

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
   -0.4210   -0.8740    0.0000 O   0  0
   -0.3260   -0.0550    0.0000 N   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  0
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02954

> <Synonyms>
(Carboxyhydroxyamino)Ethanoic Acid

> <Origin>
Drug

> <PreferredName>
(Carboxyhydroxyamino)Ethanoic Acid

> <Canonical_Smiles>
ON(CC(=O)O)C(=O)O

> <MMDid>
37281

> <Molecular_Formula>
C3H5NO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.016774

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    1.4290    0.1650    0.0000 S   0  5
    0.7140   -0.2480    0.0000 S   0  0
    0.0000    0.1650    0.0000 S   0  0
   -0.7140   -0.2480    0.0000 S   0  0
   -1.4290    0.1650    0.0000 S   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  CHG  2   1  -1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02956

> <Synonyms>
Pentasulfide-Sulfur

> <Origin>
Drug

> <PreferredName>
Pentasulfide-Sulfur

> <Canonical_Smiles>
[S-]SSS[S-]

> <MMDid>
37282

> <Molecular_Formula>
S5

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
159.859257

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    2.0000   -3.9580    0.0000 O   0  0
    3.7320   -3.9580    0.0000 O   0  0
    3.7320   -0.9580    0.0000 N   0  0
    5.4640    4.0420    0.0000 N   0  3
    4.5980   -0.4580    0.0000 C   0  0
    4.5980    0.5420    0.0000 C   0  0
    4.5980    2.5420    0.0000 C   0  0
    3.7320   -1.9580    0.0000 C   0  0
    5.4640    1.0420    0.0000 C   0  0
    3.7320    1.0420    0.0000 C   0  0
    4.5980    3.5420    0.0000 C   0  0
    5.4640    2.0420    0.0000 C   0  0
    3.7320    2.0420    0.0000 C   0  0
    2.8660   -2.4580    0.0000 C   0  0
    2.8660   -3.4580    0.0000 C   0  0
  1 15  1  0
  2 15  2  0
  3  5  1  0
  3  8  1  0
  4 11  1  0
  5  6  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 12  1  0
 10 13  2  0
 14 15  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02960

> <Synonyms>
1-Carboxyethylaminomethyl-4-Aminomethylbenzene

> <Origin>
Drug

> <PreferredName>
1-Carboxyethylaminomethyl-4-Aminomethylbenzene

> <Canonical_Smiles>
[NH3+]Cc1ccc(CNCCC(=O)O)cc1

> <MMDid>
37283

> <Molecular_Formula>
C11H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
209.129552

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -1.2990   -1.0500    0.0000 C   0  0
   -1.2990   -0.2250    0.0000 C   0  0
   -2.0140    0.1880    0.0000 O   0  0
   -0.5850    0.1880    0.0000 C   0  0
   -0.5850    1.0120    0.0000 O   0  0
    0.1300   -0.2250    0.0000 C   0  0
    0.1300   -1.0500    0.0000 O   0  0
    0.8440    0.1880    0.0000 C   0  0
    0.8440    1.0120    0.0000 O   0  0
    1.5590   -0.2250    0.0000 C   0  0
    2.2730    0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02961

> <Synonyms>
L-Rhamnose

> <Origin>
Drug

> <PreferredName>
L-Rhamnose

> <Canonical_Smiles>
CC(O)C(O)C(O)C(O)C=O

> <MMDid>
37284

> <Molecular_Formula>
C6H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.068475

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    2.4530   -1.1910    0.0000 C   0  0
    2.0400   -1.9050    0.0000 S   0  0
    1.6280   -2.6200    0.0000 O   0  0
    2.7550   -2.3180    0.0000 O   0  0
    1.3260   -1.4930    0.0000 C   0  0
    1.3260   -0.6680    0.0000 C   0  0
    0.6120   -0.2550    0.0000 C   0  0
   -0.1030   -0.6680    0.0000 C   0  0
   -0.8170   -0.2550    0.0000 N   0  0
   -0.8170    0.5700    0.0000 C   0  0
   -0.1030    0.9820    0.0000 C   0  0
   -0.1030    1.8070    0.0000 C   0  0
    0.6120    2.2200    0.0000 Cl  0  0
   -0.8170    2.2200    0.0000 N   0  0
   -1.5320    1.8070    0.0000 C   0  0
   -2.3160    2.0620    0.0000 C   0  0
   -2.8020    1.3950    0.0000 C   0  0
   -2.3160    0.7270    0.0000 N   0  0
   -1.5320    0.9820    0.0000 N   0  0
   -0.1030   -1.4930    0.0000 C   0  0
    0.6120   -1.9050    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 21  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 20  2  0
  9 10  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02963

> <Synonyms>
(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine

> <Origin>
Drug

> <PreferredName>
(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine

> <Canonical_Smiles>
CS(=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1

> <MMDid>
37285

> <Molecular_Formula>
C13H11ClN4O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.02912471

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    1.7610   -1.4850    0.0000 O   0  0
    0.9540   -1.6560    0.0000 C   0  0
    0.4020   -1.0430    0.0000 C   0  0
    0.6570   -0.2580    0.0000 O   0  0
    0.1050    0.3550    0.0000 C   0  0
    0.8900    0.6100    0.0000 N   0  0
    0.8900    1.4340    0.0000 C   0  0
    1.5570    1.9200    0.0000 S   0  0
    0.1050    1.6900    0.0000 N   0  0
   -0.3800    1.0220    0.0000 C   0  0
   -1.2050    1.0220    0.0000 O   0  0
   -0.7020    0.1830    0.0000 C   0  0
   -1.2540    0.7960    0.0000 O   0  0
   -0.9570   -0.6020    0.0000 C   0  0
   -1.7640   -0.7730    0.0000 O   0  0
   -0.4040   -1.2150    0.0000 C   0  0
   -0.6600   -1.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02964

> <Synonyms>
8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One

> <Origin>
Drug

> <PreferredName>
8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One

> <Canonical_Smiles>
OCC1OC2(NC(=S)NC2=O)C(O)C(O)C1O

> <MMDid>
37286

> <Molecular_Formula>
C8H12N2O6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.041609

$$$$

  SciTegic01210910592D

 17 16  0  0  1  0            999 V2000
    2.3540    1.1160    0.0000 N   0  0
    2.3540    0.2910    0.0000 C   0  0
    1.6390   -0.1210    0.0000 C   0  0
    0.9250    0.2910    0.0000 C   0  0
    0.2100   -0.1210    0.0000 C   0  0
   -0.5040    0.2910    0.0000 N   0  0
   -1.2190   -0.1210    0.0000 P   0  0
   -0.8060   -0.8360    0.0000 N   0  0
   -1.6310    0.5930    0.0000 O   0  0
   -1.9330   -0.5340    0.0000 N   0  0
   -2.6480   -0.1210    0.0000 S   0  0
   -3.0600   -0.8360    0.0000 O   0  0
   -2.2350    0.5930    0.0000 O   0  0
   -3.3620    0.2910    0.0000 O   0  0
    3.0680   -0.1210    0.0000 C   0  0
    3.0680   -0.9460    0.0000 O   0  0
    3.7820    0.2910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02965

> <Synonyms>
Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine

> <Origin>
Drug

> <PreferredName>
Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine

> <Canonical_Smiles>
NC(CCCNP(=O)(N)NS(=O)(=O)O)C(=O)O

> <MMDid>
37287

> <Molecular_Formula>
C5H15N4O6PS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.044994

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    1.1430   -0.7700    0.0000 N   0  0
    0.4290   -1.1820    0.0000 C   0  0
   -0.2860   -0.7700    0.0000 C   0  0
   -0.2860    0.0550    0.0000 N   0  0
    0.4290    0.4680    0.0000 C   0  0
    0.4290    1.2920    0.0000 C   0  0
    1.1430    1.7050    0.0000 F   0  0
   -0.2860    1.7050    0.0000 C   0  0
   -0.2860    2.5300    0.0000 O   0  0
   -1.0000    1.2920    0.0000 N   0  0
   -1.0000    0.4680    0.0000 C   0  0
   -1.7150    0.0550    0.0000 O   0  0
    0.4290   -2.0070    0.0000 C   0  0
   -0.2860   -2.4200    0.0000 O   0  0
    1.1430   -2.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02966

> <Synonyms>
Fluoro-Willardiine

> <Origin>
Drug

> <PreferredName>
Fluoro-Willardiine

> <Canonical_Smiles>
NC(CN1C=C(F)C(=O)NC1=O)C(=O)O

> <MMDid>
37288

> <Molecular_Formula>
C7H8FN3O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.0498852

$$$$

  SciTegic01210910592D

 30 31  0  0  1  0            999 V2000
   -0.7540   -2.1390    0.0000 C   0  0
   -0.7430   -1.3140    0.0000 C   0  0
   -1.2180   -1.9880    0.0000 C   0  0
    0.0420   -1.0590    0.0000 S   0  0
    0.0420   -0.2340    0.0000 C   0  0
   -0.7430    0.0210    0.0000 N   0  0
   -1.2280   -0.6470    0.0000 C   0  0
   -2.0520   -0.6470    0.0000 C   0  0
   -2.4650   -1.3610    0.0000 O   0  5
   -2.4650    0.0680    0.0000 O   0  0
    0.7100    0.2510    0.0000 C   0  0
    0.6230    1.0710    0.0000 N   0  0
   -0.1300    1.4070    0.0000 C   0  0
   -0.7980    0.9220    0.0000 O   0  0
   -0.2170    2.2270    0.0000 C   0  0
   -0.9700    2.5630    0.0000 C   0  0
   -1.0570    3.3830    0.0000 C   0  0
   -1.8100    3.7190    0.0000 C   0  0
   -2.4780    3.2340    0.0000 C   0  0
   -2.3920    2.4130    0.0000 C   0  0
   -1.6380    2.0780    0.0000 C   0  0
    1.4630   -0.0850    0.0000 C   0  0
    2.1310    0.4000    0.0000 O   0  0
    1.5490   -0.9050    0.0000 O   0  0
    2.3030   -1.2410    0.0000 C   0  0
    2.3890   -2.0610    0.0000 C   0  0
    1.7220   -2.5460    0.0000 N   0  0
    3.1430   -2.3970    0.0000 C   0  0
    3.8100   -1.9120    0.0000 O   0  5
    3.2290   -3.2180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2   9  -1  29  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02968

> <Synonyms>
Penicillin G Acyl-Serine

> <Origin>
Drug

> <PreferredName>
Penicillin G Acyl-Serine

> <Canonical_Smiles>
CC1(C)SC(NC1C(=O)[O-])C(NC(=O)Cc2ccccc2)C(=O)OCC(N)C(=O)[O-]

> <MMDid>
37289

> <Molecular_Formula>
C19H23N3O7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
437.124575

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.7140   -2.1450    0.0000 C   0  0
    0.7140   -1.3200    0.0000 C   0  0
    0.0000   -0.9080    0.0000 C   0  0
    0.0000   -0.0820    0.0000 C   0  0
    0.7140    0.3300    0.0000 C   0  0
    0.7140    1.1550    0.0000 C   0  0
    0.0000    1.5680    0.0000 C   0  0
   -0.7140    1.1550    0.0000 C   0  0
   -0.7140    0.3300    0.0000 C   0  0
   -1.4290   -0.0820    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02970

> <Synonyms>
2-Propyl-Aniline

> <Origin>
Drug

> <PreferredName>
2-Propyl-Aniline

> <Canonical_Smiles>
CCCc1ccccc1N

> <MMDid>
37290

> <Molecular_Formula>
C9H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.104799

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    3.1830    0.1880    0.0000 N   0  0
    2.4680   -0.2250    0.0000 C   0  0
    1.7540    0.1880    0.0000 C   0  0
    1.0390   -0.2250    0.0000 O   0  0
    0.3250    0.1880    0.0000 C   0  0
   -0.3900   -0.2250    0.0000 C   0  0
   -1.1040    0.1880    0.0000 C   0  0
   -1.1040    1.0120    0.0000 N   0  0
   -1.8190   -0.2250    0.0000 C   0  0
   -1.8190   -1.0500    0.0000 O   0  0
   -2.5330    0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02971

> <Synonyms>
2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid

> <Canonical_Smiles>
NCCOCCC(N)C(=O)O

> <MMDid>
37291

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    1.0390   -2.2500    0.0000 C   0  0
    0.3250   -1.8380    0.0000 C   0  0
    0.3250   -1.0120    0.0000 C   0  0
    1.0390   -0.6000    0.0000 N   0  0
   -0.3900   -0.6000    0.0000 C   0  0
   -0.3900    0.2250    0.0000 C   0  0
    0.3250    0.6380    0.0000 C   0  0
    0.3250    1.4620    0.0000 C   0  0
   -0.3900    1.8750    0.0000 C   0  0
   -1.1040    1.4620    0.0000 C   0  0
   -1.1040    0.6380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02972

> <Synonyms>
1-Benzyl-(R)-Propylamine

> <Origin>
Drug

> <PreferredName>
1-Benzyl-(R)-Propylamine

> <Canonical_Smiles>
CCC(N)Cc1ccccc1

> <MMDid>
37292

> <Molecular_Formula>
C10H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.120449

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    0.1880    3.3830    0.0000 N   0  0
    0.9730    3.1280    0.0000 S   0  0
    1.7570    2.8730    0.0000 O   0  0
    1.2280    3.9120    0.0000 O   0  0
    0.7180    2.3430    0.0000 C   0  0
   -0.0890    2.1720    0.0000 C   0  0
   -0.3440    1.3870    0.0000 C   0  0
    0.2080    0.7740    0.0000 C   0  0
    1.0150    0.9450    0.0000 C   0  0
    1.2700    1.7300    0.0000 C   0  0
   -0.0470   -0.0110    0.0000 N   0  0
    0.5050   -0.6240    0.0000 N   0  0
    0.2500   -1.4090    0.0000 C   0  0
   -0.5350   -1.6640    0.0000 C   0  0
   -1.2490   -1.2510    0.0000 C   0  0
   -1.9640   -1.6640    0.0000 C   0  0
   -2.6780   -1.2510    0.0000 Br  0  0
   -1.9640   -2.4880    0.0000 C   0  0
   -1.2490   -2.9010    0.0000 C   0  0
   -0.5350   -2.4880    0.0000 C   0  0
    0.2500   -2.7430    0.0000 N   0  0
    0.7350   -2.0760    0.0000 C   0  0
    1.5600   -2.0760    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02973

> <Synonyms>
4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide

> <Origin>
Drug

> <PreferredName>
4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)N=NC2=C3C=C(Br)C=CC3=NC2=O

> <MMDid>
37293

> <Molecular_Formula>
C14H9BrN4O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.9578746

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
   -0.7700   -2.3700    0.0000 Cl  0  0
   -0.5150   -1.5860    0.0000 C   0  0
    0.2920   -1.4140    0.0000 C   0  0
    0.5470   -0.6300    0.0000 C   0  0
   -0.0050   -0.0170    0.0000 C   0  0
   -0.8120   -0.1880    0.0000 C   0  0
   -1.0670   -0.9730    0.0000 C   0  0
    0.2500    0.7680    0.0000 C   0  0
    1.0340    1.0230    0.0000 N   0  0
    1.0340    1.8480    0.0000 C   0  0
    0.2500    2.1030    0.0000 N   0  0
   -0.2350    1.4360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 12  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02974

> <Synonyms>
4-(4-Chlorophenyl)Imidazole

> <Origin>
Drug

> <PreferredName>
4-(4-Chlorophenyl)Imidazole

> <Canonical_Smiles>
Clc1ccc(cc1)c2c[nH]cn2

> <MMDid>
37294

> <Molecular_Formula>
C9H7ClN2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.02977571

$$$$

  SciTegic01210910592D

 36 38  0  0  1  0            999 V2000
   -4.1520   -2.6140    0.0000 O   0  0
   -3.8970   -1.8290    0.0000 C   0  0
   -3.0900   -1.6580    0.0000 C   0  0
   -2.5380   -2.2710    0.0000 O   0  0
   -1.7310   -2.0990    0.0000 C   0  0
   -1.1790   -2.7120    0.0000 O   0  0
   -0.3720   -2.5410    0.0000 P   0  0
   -0.2000   -3.3480    0.0000 O   0  0
   -0.5430   -1.7340    0.0000 O   0  0
    0.4350   -2.3690    0.0000 O   0  0
    0.6900   -1.5850    0.0000 P   0  0
    1.4750   -1.8400    0.0000 O   0  0
   -0.0940   -1.3300    0.0000 O   0  0
    0.9450   -0.8000    0.0000 O   0  0
    0.3930   -0.1870    0.0000 C   0  0
    0.6480    0.5980    0.0000 C   0  0
    1.4330    0.8520    0.0000 O   0  0
    1.4330    1.6780    0.0000 C   0  0
    0.6480    1.9320    0.0000 C   0  0
    0.3930    2.7170    0.0000 O   0  0
    0.1630    1.2650    0.0000 C   0  0
   -0.6620    1.2650    0.0000 O   0  0
    2.1000    2.1620    0.0000 N   0  0
    2.8540    1.8270    0.0000 C   0  0
    3.5210    2.3120    0.0000 C   0  0
    3.4350    3.1320    0.0000 C   0  0
    4.1020    3.6170    0.0000 O   0  0
    2.6810    3.4680    0.0000 N   0  0
    2.0140    2.9830    0.0000 C   0  0
    1.2600    3.3180    0.0000 O   0  0
   -1.4760   -1.3150    0.0000 C   0  0
   -0.6690   -1.1430    0.0000 F   0  0
   -2.0280   -0.7020    0.0000 C   0  0
   -1.7730    0.0830    0.0000 O   0  0
   -2.8350   -0.8730    0.0000 C   0  0
   -3.3870   -0.2600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 35  1  0
  4  5  1  0
  5  6  1  0
  5 31  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 23 29  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB02976
DB03488

> <Synonyms>
Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester
Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose

> <Origin>
Drug
Drug

> <PreferredName>
Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester

> <Canonical_Smiles>
OCC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(F)C(O)C1O

> <MMDid>
37295

> <Molecular_Formula>
C15H23FN2O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.0506902

$$$$

  SciTegic01210910592D

 43 44  0  0  1  0            999 V2000
    3.2640    4.1900    0.0000 C   0  0
    2.5490    3.7770    0.0000 C   0  0
    2.5490    2.9520    0.0000 C   0  0
    1.8350    2.5400    0.0000 C   0  0
    1.8350    1.7150    0.0000 C   0  0
    1.1200    1.3020    0.0000 N   0  0
    1.1200    0.4770    0.0000 C   0  0
    1.8350    0.0650    0.0000 O   0  0
    0.4060    0.0650    0.0000 C   0  0
   -0.3090    0.4770    0.0000 C   0  0
   -0.3090    1.3020    0.0000 C   0  0
    0.4060    1.7150    0.0000 C   0  0
    0.4060    2.5400    0.0000 C   0  0
   -0.3090    2.9520    0.0000 C   0  0
   -0.3090    3.7770    0.0000 O   0  0
    0.4060    4.1900    0.0000 C   0  0
    0.4060    5.0150    0.0000 C   0  0
   -0.3090    5.4270    0.0000 O   0  0
    1.1200    5.4270    0.0000 O   0  0
   -1.0230    2.5400    0.0000 C   0  0
   -1.0230    1.7150    0.0000 C   0  0
   -1.7380    2.9520    0.0000 C   0  0
   -2.4520    2.5400    0.0000 O   0  0
   -1.7380    3.7770    0.0000 O   0  0
    0.4060   -0.7600    0.0000 N   0  0
   -0.3090   -1.1730    0.0000 C   0  0
   -1.0230   -0.7600    0.0000 O   0  0
   -0.3090   -1.9980    0.0000 C   0  0
    0.4060   -2.4100    0.0000 C   0  0
    0.4060   -3.2350    0.0000 C   0  0
   -0.3090   -3.6480    0.0000 C   0  0
   -0.3090   -4.4730    0.0000 C   0  0
    0.4060   -4.8850    0.0000 C   0  0
    1.1200   -4.4730    0.0000 C   0  0
    1.1200   -3.6480    0.0000 C   0  0
   -1.0230   -2.4100    0.0000 N   0  0
   -1.0230   -3.2350    0.0000 C   0  0
   -0.6110   -3.9500    0.0000 O   0  0
   -1.7380   -3.6480    0.0000 O   0  0
   -1.7380   -4.4730    0.0000 C   0  0
   -0.9130   -4.4730    0.0000 C   0  0
   -2.5630   -4.4730    0.0000 C   0  0
   -1.7380   -5.2980    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  1  0
 11 21  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 36  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02977

> <Synonyms>
PNU177836

> <Origin>
Drug

> <PreferredName>
PNU177836

> <Canonical_Smiles>
CCCCCNC(O)C(Cc1ccc(OCC(=O)O)c(c1)C(=O)O)NC(O)C(Cc2ccccc2)NC(O)OC(C)(C)C

> <MMDid>
37296

> <Molecular_Formula>
C31H47N3O9

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.331232

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    0.9460    1.1470    0.0000 C   0  0
    1.0410    0.3280    0.0000 C   0  0
    1.7980    0.0000    0.0000 C   0  0
    0.3780   -0.1640    0.0000 C   0  0
    0.4730   -0.9840    0.0000 O   0  0
   -0.3780    0.1640    0.0000 C   0  0
   -0.4730    0.9840    0.0000 N   0  0
   -1.0410   -0.3280    0.0000 C   0  0
   -0.9460   -1.1470    0.0000 O   0  0
   -1.7980    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02978

> <Synonyms>
Beta-Hydroxyleucine

> <Origin>
Drug

> <PreferredName>
Beta-Hydroxyleucine

> <Canonical_Smiles>
CC(C)C(O)C(N)C(=O)O

> <MMDid>
37297

> <Molecular_Formula>
C6H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.089544

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    7.5050    0.0000    0.0000 C   0  0
    6.7790   -0.3930    0.0000 S   0  0
    6.0760    0.0390    0.0000 C   0  0
    6.0990    0.8640    0.0000 N   0  0
    5.3510   -0.3530    0.0000 N   0  0
    4.6480    0.0780    0.0000 C   0  0
    3.9220   -0.3140    0.0000 C   0  0
    3.2200    0.1180    0.0000 C   0  0
    2.4940   -0.2750    0.0000 C   0  0
    1.7910    0.1570    0.0000 C   0  0
    1.0660   -0.2360    0.0000 C   0  0
    0.3630    0.1960    0.0000 C   0  0
   -0.3630   -0.1960    0.0000 C   0  0
   -1.0660    0.2360    0.0000 C   0  0
   -1.7910   -0.1570    0.0000 C   0  0
   -2.4940    0.2750    0.0000 C   0  0
   -3.2200   -0.1180    0.0000 C   0  0
   -3.9220    0.3140    0.0000 C   0  0
   -4.6480   -0.0780    0.0000 C   0  0
   -5.3510    0.3530    0.0000 N   0  0
   -6.0760   -0.0390    0.0000 C   0  0
   -6.0990   -0.8640    0.0000 N   0  0
   -6.7790    0.3930    0.0000 S   0  0
   -7.5050    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02979

> <Synonyms>
N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

> <Origin>
Drug

> <PreferredName>
N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

> <Canonical_Smiles>
CS\C(=N\CCCCCCCCCCCCCC\N=C(/N)\SC)\N

> <MMDid>
37298

> <Molecular_Formula>
C18H38N4S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.253788

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    0.7180   -3.2200    0.0000 C   0  0
    0.1660   -2.6070    0.0000 C   0  0
    0.4210   -1.8220    0.0000 C   0  0
   -0.1310   -1.2090    0.0000 N   0  0
    0.1240   -0.4240    0.0000 C   0  0
    0.9090   -0.1700    0.0000 C   0  0
    0.9090    0.6550    0.0000 C   0  0
    1.5760    1.1400    0.0000 O   0  0
    0.1240    0.9100    0.0000 C   0  0
   -0.1310    1.6950    0.0000 C   0  0
    0.4210    2.3080    0.0000 O   0  0
    0.1660    3.0930    0.0000 P   0  0
   -0.6180    2.8380    0.0000 S   0  0
    0.9510    3.3480    0.0000 S   0  0
   -0.0890    3.8770    0.0000 O   0  0
   -0.3610    0.2430    0.0000 O   0  0
   -0.9380   -1.3810    0.0000 C   0  0
   -1.4900   -0.7680    0.0000 O   0  0
   -1.1930   -2.1650    0.0000 N   0  0
   -0.6410   -2.7780    0.0000 C   0  0
   -0.8960   -3.5630    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02980

> <Synonyms>
Thymidine-5'-(Dithio)Phosphate

> <Origin>
Drug

> <PreferredName>
Thymidine-5'-(Dithio)Phosphate

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(S)S)O2)C(=O)NC1=O

> <MMDid>
37299

> <Molecular_Formula>
C10H15N2O6PS2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.010917

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -1.2800   -3.7300    0.0000 C   0  0
   -1.2800   -2.9050    0.0000 C   0  0
   -0.5660   -2.4920    0.0000 C   0  0
   -0.5660   -1.6670    0.0000 C   0  0
    0.1490   -1.2550    0.0000 C   0  0
    0.1490   -0.4300    0.0000 N   0  0
    0.8630   -0.0170    0.0000 C   0  0
    0.8630    0.8080    0.0000 C   0  0
    1.5780    1.2200    0.0000 C   0  0
    2.2920    0.8080    0.0000 O   0  0
    1.5780    2.0450    0.0000 C   0  0
    2.2920    2.4580    0.0000 C   0  0
    0.8630    2.4580    0.0000 N   0  0
    0.1490    2.0450    0.0000 C   0  0
    0.1490    1.2200    0.0000 C   0  0
   -0.5660    0.8080    0.0000 C   0  0
   -1.2800    1.2200    0.0000 O   0  0
   -1.9950    0.8080    0.0000 P   0  0
   -1.5820    0.0930    0.0000 O   0  0
   -2.4070    1.5220    0.0000 O   0  0
   -2.7090    0.3950    0.0000 O   0  0
    0.8630   -1.6670    0.0000 C   0  0
    1.5780   -1.2550    0.0000 O   0  0
    0.8630   -2.4920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02981

> <Synonyms>
Vitamin B6 Complexed with 2-Amino-Hexanoic Acid

> <Origin>
Drug

> <PreferredName>
Vitamin B6 Complexed with 2-Amino-Hexanoic Acid

> <Canonical_Smiles>
CCCCC(NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O

> <MMDid>
37300

> <Molecular_Formula>
C14H23N2O7P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.12429

$$$$

  SciTegic01210910592D

 17 16  0  0  0  0            999 V2000
    5.7160    0.1940    0.0000 C   0  0
    5.0010   -0.2180    0.0000 C   0  0
    4.2870    0.1940    0.0000 C   0  0
    3.5720   -0.2180    0.0000 C   0  0
    2.8580    0.1940    0.0000 C   0  0
    2.1430   -0.2180    0.0000 C   0  0
    1.4290    0.1940    0.0000 C   0  0
    0.7140   -0.2180    0.0000 C   0  0
    0.0000    0.1940    0.0000 C   0  0
   -0.7140   -0.2180    0.0000 C   0  0
   -1.4290    0.1940    0.0000 C   0  0
   -2.1430   -0.2180    0.0000 C   0  0
   -2.8580    0.1940    0.0000 C   0  0
   -3.5720   -0.2180    0.0000 C   0  0
   -4.2870    0.1940    0.0000 C   0  0
   -5.0010   -0.2180    0.0000 C   0  0
   -5.7160    0.1940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02982

> <Synonyms>
Bombykol

> <Origin>
Drug

> <PreferredName>
Bombykol

> <Canonical_Smiles>
CCC\C=C\C=C\CCCCCCCCCO

> <MMDid>
37301

> <Molecular_Formula>
C16H30O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.229665

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.8250   -1.1250    0.0000 O   0  0
    0.0000   -1.1250    0.0000 S   0  0
   -0.8250   -1.1250    0.0000 O   0  0
    0.0000   -1.9500    0.0000 O   0  0
    0.0000   -0.3000    0.0000 C   0  0
    0.7140    0.1120    0.0000 C   0  0
    0.7140    0.9380    0.0000 C   0  0
    0.0000    1.3500    0.0000 C   0  0
    0.0000    2.1750    0.0000 Hg  0  0
   -0.7140    0.9380    0.0000 C   0  0
   -0.7140    0.1120    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02983

> <Synonyms>
Para-Mercury-Benzenesulfonic Acid

> <Origin>
Drug

> <PreferredName>
Para-Mercury-Benzenesulfonic Acid

> <Canonical_Smiles>
OS(=O)(=O)c1ccc([Hg])cc1

> <MMDid>
37302

> <Molecular_Formula>
C6H5HgO3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.961756

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    2.5780    2.7440    0.0000 C   0  0
    2.5780    1.9190    0.0000 O   0  0
    1.8640    1.5060    0.0000 C   0  0
    1.1490    1.9190    0.0000 C   0  0
    0.4350    1.5060    0.0000 C   0  0
   -0.2800    1.9190    0.0000 N   0  0
   -0.9940    1.5060    0.0000 C   0  0
   -0.9940    0.6820    0.0000 N   0  0
   -0.2800    0.2690    0.0000 C   0  0
   -0.2800   -0.5560    0.0000 N   0  0
   -0.9940   -0.9680    0.0000 C   0  0
   -1.7080   -0.5560    0.0000 C   0  0
   -2.4230   -0.9680    0.0000 C   0  0
   -2.4230   -1.7940    0.0000 C   0  0
   -1.7080   -2.2060    0.0000 C   0  0
   -1.7080   -3.0310    0.0000 S   0  0
   -2.4230   -3.4440    0.0000 C   0  0
   -0.9940   -1.7940    0.0000 C   0  0
    0.4350    0.6820    0.0000 C   0  0
    1.1490    0.2690    0.0000 C   0  0
    1.8640    0.6820    0.0000 C   0  0
    2.5780    0.2690    0.0000 O   0  0
    2.5780   -0.5560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  5  6  1  0
  5 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 11 18  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02984

> <Synonyms>
4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

> <Origin>
Drug

> <PreferredName>
4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

> <Canonical_Smiles>
COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC

> <MMDid>
37303

> <Molecular_Formula>
C17H17N3O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.104148

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    1.9590    0.8940    0.0000 N   0  0
    1.2450    0.4810    0.0000 C   0  0
    0.5300    0.8940    0.0000 N   0  0
   -0.1840    0.4810    0.0000 C   0  0
   -0.9690    0.7360    0.0000 N   0  0
   -1.4540    0.0690    0.0000 C   0  0
   -2.2790    0.0690    0.0000 I   0  0
   -0.9690   -0.5990    0.0000 N   0  0
   -0.1840   -0.3440    0.0000 C   0  0
    0.5300   -0.7560    0.0000 C   0  0
    0.5300   -1.5810    0.0000 O   0  0
    1.2450   -0.3440    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02985

> <Synonyms>
8-Iodo-Guanine

> <Origin>
Drug

> <PreferredName>
8-Iodo-Guanine

> <Canonical_Smiles>
NC1=Nc2nc(I)[nH]c2C(=O)N1

> <MMDid>
37304

> <Molecular_Formula>
C5H4IN5O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.946053

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
   -1.0340   -2.1410    0.0000 N   0  0
   -1.8180   -1.8860    0.0000 S   0  0
   -2.6030   -1.6310    0.0000 O   0  0
   -2.0730   -2.6710    0.0000 O   0  0
   -1.5630   -1.1020    0.0000 C   0  0
   -0.7790   -0.8470    0.0000 S   0  0
   -0.7790   -0.0220    0.0000 C   0  0
   -1.5630    0.2330    0.0000 C   0  0
   -2.0480   -0.4340    0.0000 C   0  0
   -0.1110    0.4630    0.0000 S   0  0
   -0.5960    1.1310    0.0000 O   0  0
    0.3740   -0.2040    0.0000 O   0  0
    0.5560    0.9480    0.0000 N   0  0
    1.3100    0.6130    0.0000 C   0  0
    1.9770    1.0980    0.0000 C   0  0
    2.7620    0.8430    0.0000 S   0  0
    3.2470    1.5100    0.0000 C   0  0
    2.7620    2.1780    0.0000 C   0  0
    1.9770    1.9220    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 19  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02986

> <Synonyms>
N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide

> <Origin>
Drug

> <PreferredName>
N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(s1)S(=O)(=O)NCc2cccs2

> <MMDid>
37305

> <Molecular_Formula>
C9H10N2O4S4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.952342

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -1.0480   -0.8540    0.0000 N   0  0
   -0.9800   -0.0320    0.0000 C   0  0
   -0.2340    0.3200    0.0000 C   0  0
    0.4440   -0.1500    0.0000 S   0  0
    1.1900    0.2030    0.0000 C   0  0
    1.8680   -0.2670    0.0000 C   0  0
    1.8000   -1.0890    0.0000 N   0  0
    2.6140    0.0850    0.0000 O   0  0
   -1.6580    0.4380    0.0000 C   0  0
   -1.5910    1.2600    0.0000 O   0  0
   -2.4040    0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02987

> <Synonyms>
Cysteine-S-Acetamide

> <Origin>
Drug

> <PreferredName>
Cysteine-S-Acetamide

> <Canonical_Smiles>
NC(CSCC(=O)N)C(=O)O

> <MMDid>
37306

> <Molecular_Formula>
C5H10N2O3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.041214

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    0.8560   -2.2150    0.0000 O   0  0
    1.4080   -1.6020    0.0000 C   0  0
    2.2150   -1.7730    0.0000 O   0  0
    1.1540   -0.8170    0.0000 C   0  0
    1.7060   -0.2040    0.0000 N   0  0
    0.3460   -0.6460    0.0000 C   0  0
    0.0920    0.1390    0.0000 C   0  0
    0.5760    0.8060    0.0000 C   0  0
    0.0920    1.4740    0.0000 N   0  0
   -0.6930    1.2190    0.0000 C   0  0
   -1.4080    1.6310    0.0000 C   0  0
   -2.1220    1.2190    0.0000 C   0  0
   -2.1220    0.3940    0.0000 C   0  0
   -1.4080   -0.0190    0.0000 C   0  0
   -0.6930    0.3940    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7 15  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02988

> <Synonyms>
Imino-Tryptophan

> <Origin>
Drug

> <PreferredName>
Imino-Tryptophan

> <Canonical_Smiles>
OC(=O)C(=N)Cc1c[nH]c2ccccc12

> <MMDid>
37307

> <Molecular_Formula>
C11H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.074228

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    3.2680   -2.3180    0.0000 C   0  0
    3.6800   -1.6040    0.0000 C   0  0
    4.5050   -1.6040    0.0000 C   0  0
    3.2680   -0.8890    0.0000 C   0  0
    2.4430   -0.8890    0.0000 O   0  0
    2.0300   -0.1750    0.0000 C   0  0
    2.4430    0.5400    0.0000 C   0  0
    2.0300    1.2540    0.0000 C   0  0
    1.2050    1.2540    0.0000 C   0  0
    0.7930    0.5400    0.0000 C   0  0
    1.2050   -0.1750    0.0000 C   0  0
    0.7930   -0.8890    0.0000 O   0  5
   -0.0320    0.5400    0.0000 C   0  0
   -0.5170    1.2070    0.0000 N   0  0
   -1.3020    0.9520    0.0000 C   0  0
   -2.0160    1.3650    0.0000 C   0  0
   -2.7310    0.9520    0.0000 C   0  0
   -3.4450    1.3650    0.0000 Cl  0  0
   -2.7310    0.1270    0.0000 C   0  0
   -2.0160   -0.2850    0.0000 C   0  0
   -1.3020    0.1270    0.0000 C   0  0
   -0.5170   -0.1280    0.0000 N   0  0
   -3.4450   -0.2850    0.0000 C   0  0
   -3.4450   -1.1100    0.0000 N   0  0
   -4.1600    0.1270    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
M  CHG  2  12  -1  25   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02989

> <Synonyms>
CRA_10972

> <Origin>
Drug

> <PreferredName>
CRA_10972

> <Canonical_Smiles>
CC(C)COc1cccc(c1[O-])c2nc3cc(Cl)c(cc3[nH]2)C(=[NH2+])N

> <MMDid>
37308

> <Molecular_Formula>
C18H19ClN4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.11965371

$$$$

  SciTegic01210910592D

 24 23  0  0  0  0            999 V2000
    7.9210   -0.0120    0.0000 C   0  0
    7.1960   -0.4040    0.0000 C   0  0
    6.4930    0.0280    0.0000 C   0  0
    5.7680   -0.3650    0.0000 C   0  0
    5.0650    0.0670    0.0000 C   0  0
    4.3390   -0.3260    0.0000 C   0  0
    3.6360    0.1060    0.0000 C   0  0
    2.9110   -0.2860    0.0000 C   0  0
    2.2080    0.1460    0.0000 C   0  0
    1.4820   -0.2470    0.0000 C   0  0
    0.7790    0.1850    0.0000 C   0  0
    0.0540   -0.2080    0.0000 C   0  0
   -0.6490    0.2240    0.0000 C   0  0
   -1.3750   -0.1680    0.0000 C   0  0
   -2.0770    0.2630    0.0000 C   0  0
   -2.8030   -0.1290    0.0000 C   0  0
   -2.8260   -0.9540    0.0000 O   0  0
   -3.5060    0.3030    0.0000 S   0  0
   -4.2310   -0.0900    0.0000 C   0  0
   -4.9340    0.3420    0.0000 C   0  0
   -5.6600   -0.0510    0.0000 N   0  0
   -6.3630    0.3810    0.0000 C   0  0
   -6.3400    1.2060    0.0000 C   0  0
   -7.0880   -0.0120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02990

> <Synonyms>
C16-Fatty-Acyl-Substrate-Mimic

> <Origin>
Drug

> <PreferredName>
C16-Fatty-Acyl-Substrate-Mimic

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C

> <MMDid>
37309

> <Molecular_Formula>
C20H39NO2S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.27015

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    1.0720   -3.6090    0.0000 C   0  0
    1.0720   -2.7840    0.0000 C   0  0
    0.3570   -2.3720    0.0000 S   0  0
    0.3570   -1.5470    0.0000 C   0  0
    1.0720   -1.1340    0.0000 N   0  0
   -0.3570   -1.1340    0.0000 N   0  0
   -0.3570   -0.3090    0.0000 C   0  0
    0.3570    0.1030    0.0000 C   0  0
    0.3570    0.9280    0.0000 C   0  0
   -0.3570    1.3410    0.0000 C   0  0
   -1.0720    0.9280    0.0000 C   0  0
   -1.0720    0.1030    0.0000 C   0  0
   -0.3570    2.1660    0.0000 C   0  0
   -1.1820    2.1660    0.0000 F   0  0
    0.4680    2.1660    0.0000 F   0  0
   -0.3570    2.9910    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02991

> <Synonyms>
S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea

> <Origin>
Drug

> <PreferredName>
S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea

> <Canonical_Smiles>
CCS\C(=N\c1ccc(cc1)C(F)(F)F)\N

> <MMDid>
37310

> <Molecular_Formula>
C10H11F3N2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.0595036

$$$$

  SciTegic01210910592D

 21 20  0  0  1  0            999 V2000
    0.7820    0.9230    0.0000 O   0  0
    0.7820    0.0980    0.0000 C   0  0
    1.4970   -0.3140    0.0000 C   0  0
    2.2120    0.0980    0.0000 N   0  0
    2.9260   -0.3140    0.0000 C   0  0
    3.6400    0.0980    0.0000 P   0  0
    3.2280    0.8130    0.0000 O   0  0
    4.0530   -0.6160    0.0000 O   0  0
    4.3550    0.5110    0.0000 O   0  0
    0.0680   -0.3140    0.0000 C   0  0
    0.0680   -1.1390    0.0000 O   0  0
   -0.6460    0.0980    0.0000 C   0  0
   -0.6460    0.9230    0.0000 O   0  0
   -1.3610   -0.3140    0.0000 C   0  0
   -1.3610   -1.1390    0.0000 O   0  0
   -2.0750    0.0980    0.0000 C   0  0
   -2.7900   -0.3140    0.0000 O   0  0
   -3.5040    0.0980    0.0000 P   0  0
   -3.9170   -0.6160    0.0000 O   0  0
   -3.0920    0.8130    0.0000 O   0  0
   -4.2190    0.5110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02992

> <Synonyms>
1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol

> <Origin>
Drug

> <PreferredName>
1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol

> <Canonical_Smiles>
OC(CNCP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
37311

> <Molecular_Formula>
C7H19NO11P2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.043338

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    2.2790    0.0690    0.0000 C   0  0
    1.4540    0.0690    0.0000 C   0  0
    0.9690    0.7360    0.0000 O   0  0
    0.1840    0.4810    0.0000 C   0  0
   -0.5300    0.8940    0.0000 N   0  0
   -1.2450    0.4810    0.0000 C   0  0
   -1.9590    0.8940    0.0000 N   0  0
   -1.2450   -0.3440    0.0000 N   0  0
   -0.5300   -0.7560    0.0000 C   0  0
   -0.5300   -1.5810    0.0000 O   0  0
    0.1840   -0.3440    0.0000 C   0  0
    0.9690   -0.5990    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02993

> <Synonyms>
8-Methyl-9-Oxoguanine

> <Origin>
Drug

> <PreferredName>
8-Methyl-9-Oxoguanine

> <Canonical_Smiles>
Cc1oc2N=C(N)NC(=O)c2n1

> <MMDid>
37312

> <Molecular_Formula>
C6H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.049076

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
   -0.5830   -0.5830    0.0000 C   0  0
    0.5830    0.5830    0.0000 O   0  0
   -0.5830    0.5830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02994

> <Synonyms>
Hydroxydimethylarsine Oxide

> <Origin>
Drug

> <PreferredName>
Hydroxydimethylarsine Oxide

> <Canonical_Smiles>
C[As](=O)(C)O

> <MMDid>
37313

> <Molecular_Formula>
C2H7AsO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.9662014

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4140    0.0000 N   0  3
    0.0000   -0.5890    0.0000 C   0  0
    0.7140   -0.1770    0.0000 C   0  0
    0.7140    0.6480    0.0000 C   0  0
    0.0000    1.0610    0.0000 C   0  0
   -0.7140    0.6480    0.0000 C   0  0
   -0.7140   -0.1770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB02995

> <Synonyms>
Cyclohexylammonium Ion

> <Origin>
Drug

> <PreferredName>
Cyclohexylammonium Ion

> <Canonical_Smiles>
[NH3+]C1CCCCC1

> <MMDid>
37314

> <Molecular_Formula>
C6H14N

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
100.113173

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    1.1170    0.9180    0.0000 C   0  0
    1.2110    0.0980    0.0000 C   0  0
    1.9680   -0.2300    0.0000 C   0  0
    0.5490   -0.3930    0.0000 C   0  0
   -0.2080   -0.0660    0.0000 C   0  0
   -0.3030    0.7540    0.0000 C   0  0
   -1.0600    1.0820    0.0000 S   0  0
   -0.8710   -0.5570    0.0000 C   0  0
   -0.7760   -1.3770    0.0000 O   0  0
   -1.6280   -0.2300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02996

> <Synonyms>
2-(Thiomethylene)-4-Methylpentanoic Acid

> <Origin>
Drug

> <PreferredName>
2-(Thiomethylene)-4-Methylpentanoic Acid

> <Canonical_Smiles>
CC(C)CC(CS)C(=O)O

> <MMDid>
37315

> <Molecular_Formula>
C7H14O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.071451

$$$$

  SciTegic01210910592D

 21 24  0  0  1  0            999 V2000
    2.3570   -1.7760    0.0000 C   0  0
    1.8810   -1.1020    0.0000 C   0  0
    1.8930   -1.9270    0.0000 O   0  0
    2.3660   -0.4350    0.0000 C   0  0
    1.8810    0.2330    0.0000 C   0  0
    1.0970   -0.0220    0.0000 C   0  0
    0.3820    0.3900    0.0000 C   0  0
    0.3820    1.2150    0.0000 C   0  0
   -0.3320    1.6280    0.0000 C   0  0
   -1.0470    1.2150    0.0000 C   0  0
   -1.7610    1.6280    0.0000 C   0  0
   -2.4760    1.2150    0.0000 C   0  0
   -3.1900    1.6280    0.0000 O   0  0
   -2.4760    0.3900    0.0000 C   0  0
   -1.7610   -0.0220    0.0000 C   0  0
   -1.0470    0.3900    0.0000 C   0  0
   -0.3320   -0.0220    0.0000 C   0  0
   -0.3320   -0.8470    0.0000 C   0  0
    0.3820   -1.2600    0.0000 C   0  0
    1.0970   -0.8470    0.0000 C   0  0
    1.0380   -1.6700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 20  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  7 17  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 16  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02998

> <Synonyms>
Methyltrienolone

> <Origin>
Drug

> <PreferredName>
Methyltrienolone

> <Canonical_Smiles>
CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C

> <MMDid>
37316

> <Molecular_Formula>
C19H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.17763

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.9240   -0.8360    0.0000 N   0  0
   -1.0080   -0.0150    0.0000 C   0  0
   -0.3380    0.4670    0.0000 C   0  0
    0.4140    0.1280    0.0000 N   0  0
    0.5830   -0.6790    0.0000 O   0  0
    1.4030   -0.7680    0.0000 C   0  0
    1.8120   -1.4840    0.0000 O   0  0
    1.7410   -0.0160    0.0000 N   0  0
    1.1300    0.5380    0.0000 C   0  0
    1.2200    1.3580    0.0000 O   0  0
   -1.7600    0.3230    0.0000 C   0  0
   -1.8430    1.1440    0.0000 O   0  0
   -2.4290   -0.1590    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02999

> <Synonyms>
Quisqualate

> <Origin>
Drug

> <PreferredName>
Quisqualate

> <Canonical_Smiles>
NC(CN1OC(=O)NC1=O)C(=O)O

> <MMDid>
37317

> <Molecular_Formula>
C5H7N3O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.038572

$$$$

  SciTegic01210910592D

 46 49  0  0  1  0            999 V2000
    1.0040    8.2580    0.0000 C   0  0
    1.8250    8.1710    0.0000 C   0  0
    2.3100    8.8390    0.0000 O   0  0
    2.1600    7.4180    0.0000 O   0  0
    1.6750    6.7500    0.0000 C   0  0
    0.8550    6.8360    0.0000 C   0  0
    0.3700    6.1690    0.0000 C   0  0
   -0.4390    6.0090    0.0000 C   0  0
   -0.3880    6.4940    0.0000 C   0  0
    0.7060    5.4150    0.0000 C   0  0
    0.2210    4.7480    0.0000 C   0  0
   -0.2640    4.0800    0.0000 C   0  0
    0.0710    3.3270    0.0000 C   0  0
    0.8920    3.2400    0.0000 C   0  0
   -0.4140    2.6590    0.0000 C   0  0
   -0.0780    1.9060    0.0000 C   0  0
   -0.5630    1.2380    0.0000 C   0  0
   -0.2280    0.4840    0.0000 C   0  0
   -0.7120   -0.1830    0.0000 C   0  0
   -0.3770   -0.9370    0.0000 C   0  0
   -0.8620   -1.6040    0.0000 C   0  0
   -1.6820   -1.5180    0.0000 C   0  0
   -0.5260   -2.3580    0.0000 C   0  0
   -1.0110   -3.0250    0.0000 C   0  0
   -1.8360   -3.0250    0.0000 O   0  0
   -2.0910   -3.8100    0.0000 C   0  0
   -2.8760   -4.0650    0.0000 O   0  0
   -1.4240   -4.2950    0.0000 C   0  0
   -0.7560   -3.8100    0.0000 C   0  0
   -1.4240   -5.1200    0.0000 C   0  0
   -0.7090   -5.5320    0.0000 C   0  0
   -0.7090   -6.3570    0.0000 C   0  0
   -1.4240   -6.7700    0.0000 O   0  0
   -0.7090   -7.1820    0.0000 C   0  0
   -0.7090   -8.0070    0.0000 C   0  0
    0.0050   -7.5950    0.0000 C   0  0
    0.7200   -7.1820    0.0000 C   0  0
    1.4340   -7.5950    0.0000 O   0  0
    0.7200   -6.3570    0.0000 C   0  0
    0.0050   -5.9450    0.0000 C   0  0
   -0.2380   -5.1570    0.0000 C   0  0
    0.2490   -5.1570    0.0000 C   0  0
    1.5260    5.3290    0.0000 C   0  0
    2.0690    4.7080    0.0000 C   0  0
    1.6240    4.5100    0.0000 O   0  0
    2.0110    5.9960    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 46  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 43  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 40  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03001

> <Synonyms>
Peridinin

> <Origin>
Drug

> <PreferredName>
Peridinin

> <Canonical_Smiles>
CC(=O)OC1CC(C)(C)C(=C=C\C(=C\C=C\C=C\C=C(/C)\C=C\2/OC(=O)C(=C2)\C=C\C34OC3(C)CC(O)CC4(C)C)\C)C(C)(O)C1

> <MMDid>
37318

> <Molecular_Formula>
C39H50O7

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.355655

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 I   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03002

> <Synonyms>
4-Iodophenol

> <Origin>
Drug

> <PreferredName>
4-Iodophenol

> <Canonical_Smiles>
Oc1ccc(I)cc1

> <MMDid>
37319

> <Molecular_Formula>
C6H5IO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.938508

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    3.0750    1.3810    0.0000 N   0  0
    3.0750    0.5560    0.0000 C   0  0
    2.3610    0.1440    0.0000 C   0  0
    1.6460    0.5560    0.0000 C   0  0
    0.9320    0.1440    0.0000 C   0  0
    0.9320   -0.6820    0.0000 O   0  0
    0.2170    0.5560    0.0000 N   0  0
   -0.4970    0.1440    0.0000 C   0  0
   -0.4970   -0.6820    0.0000 C   0  0
   -1.2120   -1.0940    0.0000 S   0  0
   -0.7990   -1.8080    0.0000 O   0  0
   -1.6240   -0.3800    0.0000 O   0  0
   -1.9260   -1.5060    0.0000 O   0  0
   -1.2120    0.5560    0.0000 C   0  0
   -1.2120    1.3810    0.0000 O   0  0
   -1.9260    0.1440    0.0000 N   0  0
   -2.6400    0.5560    0.0000 C   0  0
   -3.3550    0.1440    0.0000 C   0  0
   -3.3550   -0.6820    0.0000 O   0  0
   -4.0690    0.5560    0.0000 O   0  0
    3.7900    0.1440    0.0000 C   0  0
    3.7900   -0.6820    0.0000 O   0  0
    4.5040    0.5560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03003

> <Synonyms>
Glutathione Sulfonic Acid

> <Origin>
Drug

> <PreferredName>
Glutathione Sulfonic Acid

> <Canonical_Smiles>
NC(CCC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37320

> <Molecular_Formula>
C10H17N3O9S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.068553

$$$$

  SciTegic01210910592D

 25 25  0  0  1  0            999 V2000
    3.7690    1.1740    0.0000 C   0  0
    3.7300    0.3500    0.0000 S   0  0
    4.4240   -0.0950    0.0000 O   0  0
    2.9970   -0.0280    0.0000 C   0  0
    2.3030    0.4170    0.0000 C   0  0
    1.5700    0.0390    0.0000 N   0  0
    0.7840    0.2890    0.0000 C   0  0
    0.4050    1.0220    0.0000 S   0  0
    0.5330   -0.4970    0.0000 C   0  0
   -0.2000   -0.8750    0.0000 N   0  0
   -0.8940   -0.4300    0.0000 C   0  0
   -0.8560    0.3940    0.0000 O   0  0
   -1.6270   -0.8080    0.0000 C   0  0
   -2.3220   -0.3630    0.0000 C   0  0
   -3.0550   -0.7410    0.0000 C   0  0
   -3.7490   -0.2960    0.0000 C   0  0
   -3.7100    0.5280    0.0000 N   0  0
   -4.4820   -0.6740    0.0000 C   0  0
   -4.5210   -1.4990    0.0000 O   0  0
   -5.1760   -0.2290    0.0000 O   0  0
    1.3190   -0.7470    0.0000 C   0  0
    1.6980   -1.4800    0.0000 O   0  0
    2.3410    1.2410    0.0000 C   0  0
    1.6470    1.6870    0.0000 O   0  0
    3.0740    1.6200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 21  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03004

> <Synonyms>
1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One

> <Origin>
Drug

> <PreferredName>
1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One

> <Canonical_Smiles>
CS(=O)CC(N1C(S)C(NC(=O)CCCC(N)C(=O)O)C1=O)C(=O)O

> <MMDid>
37321

> <Molecular_Formula>
C13H21N3O7S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.082094

$$$$

  SciTegic01210910592D

 50 57  0  0  0  0            999 V2000
    4.4500    2.9940    0.0000 N   0  0
    3.7350    3.4070    0.0000 C   0  0
    3.7350    4.2320    0.0000 C   0  0
    3.0210    4.6440    0.0000 C   0  0
    2.3060    4.2320    0.0000 C   0  0
    1.5920    4.6440    0.0000 C   0  0
    1.5920    5.4700    0.0000 C   0  0
    0.8780    5.8820    0.0000 C   0  0
    0.1630    5.4700    0.0000 C   0  0
   -0.5510    5.8820    0.0000 N   0  0
    0.1630    4.6440    0.0000 C   0  0
    0.8780    4.2320    0.0000 C   0  0
    0.8780    3.4070    0.0000 N   0  3
    0.1630    2.9940    0.0000 C   0  0
    0.1630    2.1700    0.0000 C   0  0
   -0.5510    1.7570    0.0000 C   0  0
   -0.5510    0.9320    0.0000 C   0  0
   -1.2660    0.5200    0.0000 C   0  0
   -1.2660   -0.3060    0.0000 C   0  0
   -1.9800   -0.7180    0.0000 C   0  0
   -2.7340   -0.3820    0.0000 C   0  0
   -3.2860   -0.9960    0.0000 N   0  0
   -2.8740   -1.7100    0.0000 N   0  0
   -2.0670   -1.5380    0.0000 N   0  0
   -1.4540   -2.0900    0.0000 C   0  0
   -1.6250   -2.8980    0.0000 C   0  0
   -1.0120   -3.4500    0.0000 N   0  0
   -1.1840   -4.2560    0.0000 C   0  0
   -1.9680   -4.5110    0.0000 C   0  0
   -2.5810   -3.9590    0.0000 C   0  0
   -3.3660   -4.2140    0.0000 C   0  0
   -3.5370   -5.0210    0.0000 C   0  0
   -2.9240   -5.5730    0.0000 C   0  0
   -2.1400   -5.3180    0.0000 C   0  0
   -1.5260   -5.8700    0.0000 N   0  0
   -0.7420   -5.6160    0.0000 C   0  0
   -0.1290   -6.1680    0.0000 C   0  0
    0.6560   -5.9130    0.0000 C   0  0
    0.8270   -5.1060    0.0000 C   0  0
    0.2140   -4.5540    0.0000 C   0  0
   -0.5700   -4.8080    0.0000 C   0  0
    1.5920    2.9940    0.0000 C   0  0
    1.5920    2.1700    0.0000 C   0  0
    0.8780    1.7570    0.0000 C   0  0
    0.8780    0.9320    0.0000 C   0  0
    1.5920    0.5200    0.0000 C   0  0
    2.3060    0.9320    0.0000 C   0  0
    2.3060    1.7570    0.0000 C   0  0
    2.3060    3.4070    0.0000 C   0  0
    3.0210    2.9940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 50  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 49  2  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 42  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 41  2  0
 29 30  1  0
 29 34  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 41  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  1  0
 42 49  1  0
 43 44  1  0
 43 48  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 49 50  1  0
M  CHG  1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03005

> <Synonyms>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium

> <Origin>
Drug

> <PreferredName>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium

> <Canonical_Smiles>
Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1

> <MMDid>
37322

> <Molecular_Formula>
C42H45N8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
661.377266

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    3.5930    3.2080    0.0000 C   0  0
    3.5090    2.3870    0.0000 C   0  0
    2.7570    2.0490    0.0000 C   0  0
    2.6730    1.2280    0.0000 C   0  0
    1.9200    0.8900    0.0000 C   0  0
    1.8370    0.0690    0.0000 C   0  0
    1.1240   -0.3460    0.0000 C   0  0
    0.3690   -0.0130    0.0000 C   0  0
   -0.2970   -0.5000    0.0000 C   0  0
   -1.0520   -0.1670    0.0000 C   0  0
   -1.7170   -0.6540    0.0000 C   0  0
   -2.4720   -0.3210    0.0000 C   0  0
   -3.1380   -0.8080    0.0000 C   0  0
   -3.8930   -0.4750    0.0000 C   0  0
   -4.5580   -0.9620    0.0000 C   0  0
   -4.4700   -1.7820    0.0000 O   0  0
   -5.3130   -0.6290    0.0000 O   0  0
    1.2980   -1.1520    0.0000 C   0  0
    2.1190   -1.2360    0.0000 C   0  0
    2.4520   -0.4810    0.0000 C   0  0
    3.2580   -0.3070    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  7 18  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03007

> <Synonyms>
9r,13r-Opda

> <Origin>
Drug

> <PreferredName>
9r,13r-Opda

> <Canonical_Smiles>
CC\C=C\CC1C(CCCCCCCC(=O)O)C=CC1=O

> <MMDid>
37323

> <Molecular_Formula>
C18H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.203845

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.0780   -1.6000    0.0000 O   0  0
    0.2730   -1.4170    0.0000 C   0  0
    0.0290   -0.6290    0.0000 C   0  0
   -0.2140   -1.4170    0.0000 F   0  0
    0.7440   -0.2160    0.0000 O   0  0
    0.7440    0.6080    0.0000 C   0  0
    1.4580    1.0210    0.0000 F   0  0
    0.0290    1.0210    0.0000 C   0  0
    0.0290    1.8460    0.0000 O   0  0
   -0.6850    0.6080    0.0000 C   0  0
   -1.4000    1.0210    0.0000 O   0  0
   -0.6850   -0.2160    0.0000 C   0  0
   -1.4000   -0.6290    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 12  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03008

> <Synonyms>
5-Fluoro-Beta-L-Gulosyl Fluoride

> <Origin>
Drug

> <PreferredName>
5-Fluoro-Beta-L-Gulosyl Fluoride

> <Canonical_Smiles>
OCC1(F)OC(F)C(O)C(O)C1O

> <MMDid>
37324

> <Molecular_Formula>
C6H10F2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.0496314

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
    0.6800   -3.1040    0.0000 O   0  0
    0.6800   -2.2790    0.0000 C   0  0
    1.3950   -1.8660    0.0000 C   0  0
    1.3950   -1.0410    0.0000 C   0  0
    0.6800   -0.6290    0.0000 N   0  0
   -0.0340   -1.0410    0.0000 C   0  0
   -0.7480   -0.6290    0.0000 S   0  0
   -0.7480    0.1960    0.0000 C   0  0
   -1.4630    0.6090    0.0000 C   0  0
   -2.1770    0.1960    0.0000 O   0  0
   -1.4630    1.4340    0.0000 N   0  0
   -0.7480    1.8460    0.0000 C   0  0
   -0.7480    2.6710    0.0000 C   0  0
   -1.4630    3.0840    0.0000 C   0  0
   -2.1770    2.6710    0.0000 C   0  0
   -2.1770    1.8460    0.0000 C   0  0
   -0.0340   -1.8660    0.0000 N   0  0
    2.1090   -0.6290    0.0000 C   0  0
    1.6970    0.0860    0.0000 F   0  0
    2.5220   -1.3430    0.0000 F   0  0
    2.8240   -0.2160    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2 17  2  0
  3  4  2  0
  4  5  1  0
  4 18  1  0
  5  6  2  0
  6  7  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03009

> <Synonyms>
2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One

> <Origin>
Drug

> <PreferredName>
2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One

> <Canonical_Smiles>
Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F

> <MMDid>
37325

> <Molecular_Formula>
C12H14F3N3O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.0758826

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    0.8890    3.7360    0.0000 C   0  0
    0.8400    2.8990    0.0000 C   0  0
    0.0200    2.8990    0.0000 C   0  0
   -0.7300    2.6000    0.0000 C   0  0
   -1.3090    2.0290    0.0000 C   0  0
   -1.6630    1.2650    0.0000 C   0  0
   -2.1640    1.9700    0.0000 C   0  0
   -2.3790    0.8220    0.0000 O   0  0
   -1.6630    0.4350    0.0000 C   0  0
   -1.3490   -0.3370    0.0000 C   0  0
   -0.7690   -0.9270    0.0000 C   0  0
   -0.0120   -1.2480    0.0000 O   0  0
    0.8040   -1.2560    0.0000 C   0  0
    0.9940   -2.0600    0.0000 O   0  0
    1.5550   -0.9570    0.0000 C   0  0
    2.1490   -0.3890    0.0000 C   0  0
    2.6420   -1.0810    0.0000 O   0  0
    2.4910    0.3820    0.0000 C   0  0
    3.3280    0.5850    0.0000 C   0  0
    3.1650   -0.1580    0.0000 C   0  0
    2.4920    1.2290    0.0000 C   0  0
    3.2800    1.5450    0.0000 O   0  0
    2.1760    1.9960    0.0000 C   0  0
    2.8520    2.4820    0.0000 C   0  0
    1.5990    2.5790    0.0000 C   0  0
    2.0400    3.2810    0.0000 O   0  0
   -1.1990   -1.6340    0.0000 C   0  0
   -0.8460   -2.3800    0.0000 C   0  0
   -2.0250   -1.5950    0.0000 C   0  0
   -2.4880   -2.2800    0.0000 C   0  0
   -3.3130   -2.3130    0.0000 C   0  0
   -3.5360   -3.1080    0.0000 S   0  0
   -2.8500   -3.5660    0.0000 C   0  0
   -2.8180   -4.3900    0.0000 C   0  0
   -2.2030   -3.0540    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 27  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03010

> <Synonyms>
Epothilone B

> <Origin>
Drug

> <PreferredName>
Epothilone B

> <Canonical_Smiles>
CC1CCCC2(C)OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)\C(=C\c3csc(C)n3)\C

> <MMDid>
37326

> <Molecular_Formula>
C27H41NO6S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.26546

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    1.0840   -3.3630    0.0000 N   0  0
    1.0840   -2.5380    0.0000 C   0  0
    1.7990   -2.1250    0.0000 N   0  0
    1.7990   -1.3000    0.0000 C   0  0
    1.0840   -0.8880    0.0000 N   0  0
    0.3700   -1.3000    0.0000 C   0  0
   -0.4150   -1.0460    0.0000 N   0  0
   -0.9000   -1.7130    0.0000 C   0  0
   -0.4150   -2.3800    0.0000 N   0  0
    0.3700   -2.1250    0.0000 C   0  0
   -0.6700   -0.2610    0.0000 C   0  0
   -0.1850    0.4070    0.0000 O   0  0
   -0.6700    1.0740    0.0000 C   0  0
   -0.4150    1.8590    0.0000 C   0  0
    0.3920    2.0300    0.0000 O   0  0
    0.6470    2.8150    0.0000 P   0  0
   -0.1380    3.0700    0.0000 S   0  0
    1.4320    2.5600    0.0000 S   0  0
    0.9020    3.5990    0.0000 O   0  0
   -1.4550    0.8190    0.0000 C   0  0
   -2.1220    1.3040    0.0000 O   0  0
   -1.4550   -0.0060    0.0000 C   0  0
   -2.1220   -0.4910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03011

> <Synonyms>
Adenosine-5'-(Dithio)Phosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-(Dithio)Phosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(S)S)C(O)C3O

> <MMDid>
37327

> <Molecular_Formula>
C10H14N5O5PS2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.017399

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.0380   -1.0390    0.0000 N   0  0
    0.6250   -1.7530    0.0000 S   0  0
    0.2130   -2.4680    0.0000 O   0  0
    1.3400   -2.1660    0.0000 O   0  0
   -0.0890   -1.3410    0.0000 N   0  0
   -0.0890   -0.5160    0.0000 C   0  0
   -0.8040   -0.1030    0.0000 C   0  0
   -0.8040    0.7220    0.0000 C   0  0
   -0.0890    1.1340    0.0000 C   0  0
   -0.0890    1.9590    0.0000 C   0  0
   -0.8040    2.3720    0.0000 C   0  0
   -1.5180    1.9590    0.0000 C   0  0
   -1.5180    1.1340    0.0000 C   0  0
    0.6250   -0.1030    0.0000 C   0  0
    0.6250    0.7220    0.0000 O   0  0
    1.3400   -0.5160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03012

> <Synonyms>
Phenylalanine-N-Sulfonamide

> <Origin>
Drug

> <PreferredName>
Phenylalanine-N-Sulfonamide

> <Canonical_Smiles>
NS(=O)(=O)NC(Cc1ccccc1)C(=O)O

> <MMDid>
37328

> <Molecular_Formula>
C9H12N2O4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.051779

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
   -0.3940   -2.7310    0.0000 C   0  0
    0.3200   -3.1440    0.0000 C   0  0
    0.3200   -3.9680    0.0000 O   0  0
    1.0350   -2.7310    0.0000 N   0  0
    1.0350   -1.9060    0.0000 C   0  0
    1.7490   -1.4940    0.0000 C   0  0
    2.4640   -1.9060    0.0000 O   0  0
    1.7490   -0.6680    0.0000 O   0  0
    1.0350   -0.2560    0.0000 C   0  0
    1.0350    0.5690    0.0000 C   0  0
    1.7490    0.9820    0.0000 O   0  0
    0.3200   -0.6680    0.0000 C   0  0
   -0.3940   -0.2560    0.0000 O   0  0
   -0.3940    0.5690    0.0000 C   0  0
    0.3200    0.9820    0.0000 O   0  0
    0.3200    1.8060    0.0000 C   0  0
    1.0350    2.2190    0.0000 C   0  0
    1.7490    1.8060    0.0000 O   0  0
   -0.3940    2.2190    0.0000 C   0  0
   -0.3940    3.0440    0.0000 O   0  0
   -1.1090    1.8060    0.0000 C   0  0
   -1.8230    2.2190    0.0000 O   0  0
   -1.1090    0.9820    0.0000 C   0  0
   -1.8230    0.5690    0.0000 N   0  0
   -2.5380    0.9820    0.0000 C   0  0
   -2.5380    1.8060    0.0000 C   0  0
   -3.2520    0.5690    0.0000 O   0  0
    0.3200   -1.4940    0.0000 C   0  0
   -0.3940   -1.9060    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 28  1  0
 13 14  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03013

> <Synonyms>
Di(N-Acetyl-D-Glucosamine)

> <Origin>
Drug

> <PreferredName>
Di(N-Acetyl-D-Glucosamine)

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C1O

> <MMDid>
37329

> <Molecular_Formula>
C16H28N2O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.169313

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 O   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 N   0  0
    0.7240    1.0700    0.0000 C   0  0
    0.2390    1.7380    0.0000 N   0  3
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 O   0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  CHG  1  12   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03015

> <Synonyms>
6-Hydroxy-1,6-Dihydro Purine Nucleoside

> <Origin>
Drug

> <PreferredName>
6-Hydroxy-1,6-Dihydro Purine Nucleoside

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2c[nH+]c3C(O)NC=Nc23

> <MMDid>
37330

> <Molecular_Formula>
C10H15N4O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
271.104795

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  3
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 N   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 N   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 C   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  CHG  2   3   1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03016

> <Synonyms>
CRA_1801

> <Origin>
Drug

> <PreferredName>
CRA_1801

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ncccc3[O-]

> <MMDid>
37331

> <Molecular_Formula>
C13H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.09636

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.5580    0.0000 C   0  0
    0.1590   -0.7330    0.0000 C   0  0
    0.8730   -0.3210    0.0000 C   0  0
    0.8730    0.5040    0.0000 C   0  0
    0.1590    0.9170    0.0000 C   0  0
    0.1590    1.7420    0.0000 N   0  0
   -0.5560    0.5040    0.0000 C   0  0
   -0.5560   -0.3210    0.0000 C   0  0
   -1.2700   -0.7330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03018

> <Synonyms>
3,4-Dimethylaniline

> <Origin>
Drug

> <PreferredName>
3,4-Dimethylaniline

> <Canonical_Smiles>
Cc1ccc(N)cc1C

> <MMDid>
37332

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
   -1.8410   -1.5010    0.0000 N   0  0
   -1.0340   -1.3300    0.0000 C   0  0
   -0.4820   -1.9430    0.0000 N   0  0
    0.3250   -1.7710    0.0000 C   0  0
    0.5800   -0.9860    0.0000 C   0  0
    0.0280   -0.3730    0.0000 C   0  0
   -0.7790   -0.5450    0.0000 N   0  0
    0.2830    0.4110    0.0000 C   0  0
    1.0670    0.6660    0.0000 C   0  0
    1.0670    1.4910    0.0000 C   0  0
    1.7350    1.9760    0.0000 Cl  0  0
    0.2830    1.7460    0.0000 S   0  0
   -0.2020    1.0790    0.0000 C   0  0
   -1.0270    1.0790    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03019

> <Synonyms>
4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine

> <Origin>
Drug

> <PreferredName>
4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine

> <Canonical_Smiles>
Nc1nccc(n1)c2cc(Cl)sc2Cl

> <MMDid>
37333

> <Molecular_Formula>
C8H5Cl2N3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.95812342

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 N   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 O   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 N   0  3
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 C   0  0
    4.7600   -0.2020    0.0000 C   0  0
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 O   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  0
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  0
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  2   6   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03020

> <Synonyms>
5-Beta-D-Ribofuranosylnicotinamide Adenine Dinucleotide

> <Origin>
Drug

> <PreferredName>
5-Beta-D-Ribofuranosylnicotinamide Adenine Dinucleotide

> <Canonical_Smiles>
NC(=O)c1c[nH+]cc(c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
37334

> <Molecular_Formula>
C21H27N7O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.109127

$$$$

  SciTegic01210910592D

 63 66  0  0  1  0            999 V2000
   -0.8580    0.2550    0.0000 C   0  0
   -1.5990    0.5290    0.0000 O   0  0
   -1.2040    1.2870    0.0000 C   0  0
   -0.3550    1.3670    0.0000 C   0  0
    0.3790    0.9090    0.0000 C   0  0
   -0.0020    0.1670    0.0000 O   0  0
   -0.2140   -0.6540    0.0000 C   0  0
   -1.0540   -0.8210    0.0000 O   0  0
   -0.1680   -1.4700    0.0000 C   0  0
   -0.0170   -2.2670    0.0000 C   0  0
   -0.8230   -2.4820    0.0000 O   0  0
    0.4080   -2.9680    0.0000 C   0  0
    0.9580   -3.5820    0.0000 C   0  0
    1.6510   -4.0350    0.0000 C   0  0
    2.4910   -4.2900    0.0000 C   0  0
    2.2010   -5.0770    0.0000 O   0  0
    3.3900   -4.3090    0.0000 C   0  0
    4.2380   -4.1000    0.0000 C   0  0
    3.7880   -3.3700    0.0000 C   0  0
    5.0810   -3.7940    0.0000 C   0  0
    5.8850   -4.0700    0.0000 C   0  0
    6.3800   -3.3520    0.0000 O   0  0
    5.9100   -2.6940    0.0000 C   0  0
    5.1560   -3.0700    0.0000 N   0  0
    6.2530   -1.8760    0.0000 C   0  0
    7.0660   -1.6430    0.0000 C   0  0
    7.1250   -0.7640    0.0000 O   0  0
    6.3800   -0.3350    0.0000 C   0  0
    6.1180   -1.0740    0.0000 N   0  0
    6.0100    0.4910    0.0000 C   0  0
    6.4220    1.2340    0.0000 C   0  0
    5.8700    1.9090    0.0000 O   0  0
    5.0500    1.6700    0.0000 C   0  0
    4.2200    2.0050    0.0000 C   0  0
    3.3710    2.2230    0.0000 C   0  0
    2.4980    2.1820    0.0000 C   0  0
    1.6720    1.9580    0.0000 C   0  0
    1.2960    2.7240    0.0000 O   0  0
    1.6570    3.4790    0.0000 C   0  0
    0.9590    1.5170    0.0000 C   0  0
    0.3910    2.1360    0.0000 C   0  0
    5.3640    0.9480    0.0000 N   0  0
   -1.9320    1.7040    0.0000 C   0  0
   -1.7410    2.5010    0.0000 C   0  0
   -2.6240    1.2530    0.0000 C   0  0
   -3.2700    1.7660    0.0000 C   0  0
   -4.0170    1.4150    0.0000 C   0  0
   -4.1020    0.5950    0.0000 O   0  0
   -4.6740    1.9120    0.0000 C   0  0
   -4.5960    2.7330    0.0000 C   0  0
   -5.4200    1.5640    0.0000 C   0  0
   -5.5070    0.7460    0.0000 O   0  0
   -6.2490    0.3890    0.0000 C   0  0
   -7.0380    0.6250    0.0000 C   0  0
   -6.3660   -0.4270    0.0000 O   0  0
   -6.0600    2.0800    0.0000 C   0  0
   -6.0160    2.9020    0.0000 C   0  0
   -6.8440    1.8400    0.0000 C   0  0
   -7.5650    2.2350    0.0000 C   0  0
   -8.2970    1.8590    0.0000 N   0  0
   -8.3660    1.0380    0.0000 C   0  0
   -8.9530    2.3580    0.0000 C   0  0
   -9.7030    2.0170    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 43  1  0
  4  5  1  0
  5  6  1  0
  5 40  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 42  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 42  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 40  1  0
 38 39  1  0
 40 41  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 56  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03021

> <Synonyms>
Ulapualide A

> <Origin>
Drug

> <PreferredName>
Ulapualide A

> <Canonical_Smiles>
COC(CC1OC(=O)CC(O)CCCC(=O)CC(C)c2coc(n2)c3coc(n3)c4coc(\C=C/CC(OC)C1C)n4)C(C)CCC(=O)C(C)C(OC(=O)C)C(C)\C=C\N(C)CO

> <MMDid>
37335

> <Molecular_Formula>
C46H66N4O13

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
882.462641

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    1.2610   -1.7820    0.0000 C   0  0
    0.4770   -2.0370    0.0000 C   0  0
   -0.3080   -2.2920    0.0000 C   0  0
    0.7320   -2.8220    0.0000 C   0  0
    0.2220   -1.2520    0.0000 N   0  0
    0.7070   -0.5850    0.0000 N   0  3
    0.2220    0.0820    0.0000 C   0  0
    0.4770    0.8670    0.0000 C   0  0
    1.2840    1.0390    0.0000 C   0  0
    1.5380    1.8230    0.0000 C   0  0
    0.9860    2.4360    0.0000 C   0  0
    1.2410    3.2210    0.0000 Cl  0  0
    0.1800    2.2650    0.0000 C   0  0
   -0.0750    1.4800    0.0000 C   0  0
   -0.5630   -0.1720    0.0000 C   0  0
   -1.2770    0.2400    0.0000 C   0  0
   -1.2770    1.0650    0.0000 N   0  0
   -1.9920   -0.1720    0.0000 N   0  0
   -1.9920   -0.9970    0.0000 C   0  0
   -1.2770   -1.4100    0.0000 N   0  0
   -0.5630   -0.9970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  2  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 15 16  1  0
 15 21  2  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  CHG  1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03023

> <Synonyms>
1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

> <Origin>
Drug

> <PreferredName>
1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

> <Canonical_Smiles>
CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13

> <MMDid>
37336

> <Molecular_Formula>
C15H17ClN5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
302.11779671

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -1.0480   -0.7580    0.0000 C   0  0
   -1.1310    0.0630    0.0000 C   0  0
   -0.4620    0.5460    0.0000 C   0  0
    0.2900    0.2070    0.0000 C   0  0
    0.4590   -0.6000    0.0000 C   0  0
    1.2790   -0.6900    0.0000 S   0  0
    1.6180    0.0630    0.0000 C   0  0
    2.4250    0.2310    0.0000 N   0  0
    1.0060    0.6170    0.0000 N   0  0
   -1.8840    0.4020    0.0000 C   0  0
   -2.5530   -0.0810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03024

> <Synonyms>
2-Methyl-3-(2-Aminothiazolo)Propanal

> <Origin>
Drug

> <PreferredName>
2-Methyl-3-(2-Aminothiazolo)Propanal

> <Canonical_Smiles>
CC(Cc1csc(N)n1)C=O

> <MMDid>
37337

> <Molecular_Formula>
C7H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.051384

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 O   0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 C   0  0
   -1.4860    0.1650    0.0000 N   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03027

> <Synonyms>
7-Hydroxy-Pyrazolo[4,3-D]Pyrimidine

> <Origin>
Drug

> <PreferredName>
7-Hydroxy-Pyrazolo[4,3-D]Pyrimidine

> <Canonical_Smiles>
Oc1nc[nH]c2cnnc12

> <MMDid>
37338

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    2.0350   -0.7140    0.0000 O   0  0
    1.6230    0.0000    0.0000 C   0  0
    2.0350    0.7140    0.0000 O   0  0
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 N   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 C   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03028

> <Synonyms>
1h-Benoximidazole-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
1h-Benoximidazole-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1nc2ccccc2[nH]1

> <MMDid>
37339

> <Molecular_Formula>
C8H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.042928

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    1.6470   -3.3030    0.0000 C   0  0
    1.0950   -2.6900    0.0000 C   0  0
    1.3500   -1.9050    0.0000 C   0  0
    0.7980   -1.2920    0.0000 C   0  0
   -0.0100   -1.4640    0.0000 C   0  0
   -0.5620   -0.8500    0.0000 C   0  0
   -0.3070   -0.0660    0.0000 N   0  0
    0.4780    0.1890    0.0000 C   0  0
    0.4780    1.0140    0.0000 N   0  0
   -0.3070    1.2690    0.0000 C   0  0
   -0.7920    0.6020    0.0000 C   0  0
   -0.5620    2.0540    0.0000 C   0  0
   -0.0770    2.7210    0.0000 S   0  0
   -0.5620    3.3880    0.0000 C   0  0
   -1.3460    3.1340    0.0000 C   0  0
   -1.3460    2.3090    0.0000 C   0  0
   -0.2640   -2.2480    0.0000 C   0  0
    0.2880   -2.8610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 17  2  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03030

> <Synonyms>
4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole

> <Origin>
Drug

> <PreferredName>
4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole

> <Canonical_Smiles>
Cc1ccc(Cn2cnc(c2)c3cccs3)cc1

> <MMDid>
37340

> <Molecular_Formula>
C15H14N2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.087769

$$$$

  SciTegic01210910592D

 38 42  0  0  0  0            999 V2000
   -1.4890   -6.3730    0.0000 C   0  0
   -0.7760   -5.9620    0.0000 N   0  0
   -0.0580   -6.3640    0.0000 C   0  0
   -0.7780   -5.1410    0.0000 C   0  0
   -0.0620   -4.7340    0.0000 C   0  0
   -0.0560   -3.9100    0.0000 C   0  0
   -0.7660   -3.5030    0.0000 C   0  0
   -1.4930   -3.9060    0.0000 C   0  0
   -1.4930   -4.7300    0.0000 C   0  0
   -2.2080   -5.1450    0.0000 C   0  0
   -2.9240   -4.7360    0.0000 C   0  0
   -2.9290   -3.9130    0.0000 C   0  0
   -2.2140   -3.5000    0.0000 C   0  0
   -2.2420   -2.6550    0.0000 S   0  0
   -3.0860   -2.6690    0.0000 O   0  0
   -1.4020   -2.6270    0.0000 O   0  0
   -2.2280   -1.8100    0.0000 N   0  0
   -1.5130   -1.3950    0.0000 C   0  0
   -1.5230   -0.5770    0.0000 C   0  0
   -0.8050   -0.1780    0.0000 C   0  0
   -0.8150    0.6460    0.0000 C   0  0
   -0.1030    1.0610    0.0000 C   0  0
   -0.1090    1.8860    0.0000 C   0  0
    0.6040    2.2970    0.0000 C   0  0
    0.5810    3.1180    0.0000 C   0  0
    1.3140    3.4840    0.0000 N   0  0
    1.1970    4.3070    0.0000 C   0  0
    0.5310    4.8100    0.0000 O   0  0
    1.9640    4.7070    0.0000 C   0  0
    2.6360    4.2790    0.0000 C   0  0
    3.3760    4.8040    0.0000 C   0  0
    3.4470    5.6680    0.0000 C   0  0
    2.7750    6.0740    0.0000 C   0  0
    3.1330    5.3530    0.0000 C   0  0
    2.4440    5.7990    0.0000 C   0  0
    2.2870    5.1510    0.0000 C   0  0
    2.8910    4.7540    0.0000 C   0  0
    1.8930    5.6270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 37  1  0
 29 38  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03031

> <Synonyms>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide

> <Origin>
Drug

> <PreferredName>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide

> <Canonical_Smiles>
CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4

> <MMDid>
37341

> <Molecular_Formula>
C31H45N3O3S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.318163

$$$$

  SciTegic01210910592D

 28 27  0  0  1  0            999 V2000
    6.5680   -0.5770    0.0000 C   0  0
    5.8400   -0.9650    0.0000 C   0  0
    5.1390   -0.5280    0.0000 C   0  0
    4.4110   -0.9160    0.0000 C   0  0
    3.7110   -0.4800    0.0000 C   0  0
    2.9830   -0.8680    0.0000 C   0  0
    2.2830   -0.4310    0.0000 C   0  0
    1.5550   -0.8190    0.0000 C   0  0
    0.8550   -0.3830    0.0000 S   0  0
    0.1270   -0.7710    0.0000 C   0  0
   -0.5730   -0.3340    0.0000 C   0  0
   -1.3010   -0.7220    0.0000 N   0  0
   -2.0010   -0.2860    0.0000 C   0  0
   -1.9730    0.5390    0.0000 O   0  0
   -2.7290   -0.6740    0.0000 C   0  0
   -3.4290   -0.2370    0.0000 C   0  0
   -4.1570   -0.6250    0.0000 C   0  0
   -4.1850   -1.4500    0.0000 N   0  0
   -4.8570   -0.1890    0.0000 C   0  0
   -4.8290    0.6360    0.0000 O   0  0
   -5.5860   -0.5770    0.0000 O   0  0
   -0.5450    0.4900    0.0000 C   0  0
   -1.2450    0.9270    0.0000 O   0  0
    0.1830    0.8780    0.0000 N   0  0
    0.2110    1.7030    0.0000 C   0  0
    0.9390    2.0910    0.0000 C   0  0
    1.6390    1.6540    0.0000 O   0  0
    0.9670    2.9150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03032

> <Synonyms>
S-Octylglutathione

> <Origin>
Drug

> <PreferredName>
S-Octylglutathione

> <Canonical_Smiles>
CCCCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
37342

> <Molecular_Formula>
C18H33N3O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.209008

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.6500   -2.2500    0.0000 C   0  0
   -0.0650   -1.8380    0.0000 O   0  0
   -0.0650   -1.0120    0.0000 C   0  0
    0.6500   -0.6000    0.0000 C   0  0
    0.6500    0.2250    0.0000 C   0  0
   -0.0650    0.6380    0.0000 C   0  0
   -0.7790    0.2250    0.0000 C   0  0
   -0.7790   -0.6000    0.0000 C   0  0
   -0.0650    1.4620    0.0000 S   0  0
   -0.7790    1.8750    0.0000 O   0  0
    0.6500    1.8750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03033

> <Synonyms>
1-Methyloxy-4-Sulfone-Benzene

> <Origin>
Drug

> <PreferredName>
1-Methyloxy-4-Sulfone-Benzene

> <Canonical_Smiles>
COc1ccc(cc1)S(=O)=O

> <MMDid>
37343

> <Molecular_Formula>
C7H7O3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.011591

$$$$

  SciTegic01210910592D

 21 23  0  0  0  0            999 V2000
    1.6330   -1.7680    0.0000 O   0  0
    1.6330   -0.9430    0.0000 C   0  0
    2.3480   -0.5300    0.0000 C   0  0
    2.3480    0.2950    0.0000 C   0  0
    1.6330    0.7070    0.0000 C   0  0
    0.9190    0.2950    0.0000 C   0  0
    0.2040    0.7070    0.0000 C   0  0
    0.2040    1.5320    0.0000 O   0  0
   -0.5100    0.2950    0.0000 C   0  0
   -1.2250    0.7070    0.0000 C   0  0
   -1.9390    0.2950    0.0000 C   0  0
   -1.9390   -0.5300    0.0000 C   0  0
   -1.2250   -0.9430    0.0000 C   0  0
   -1.2250   -1.7680    0.0000 O   0  0
   -0.5100   -0.5300    0.0000 C   0  0
    0.2040   -0.9430    0.0000 C   0  0
    0.2040   -1.7680    0.0000 O   0  0
    0.9190   -0.5300    0.0000 C   0  0
   -1.2250    1.5320    0.0000 N   0  3
   -1.9390    1.9450    0.0000 O   0  5
   -0.5100    1.9450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 18  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03035

> <Synonyms>
1,8-Di-Hydroxy-4-Nitro-Anthraquinone

> <Origin>
Drug

> <PreferredName>
1,8-Di-Hydroxy-4-Nitro-Anthraquinone

> <Canonical_Smiles>
Oc1cccc2C(=O)c3c(C(=O)c12)c(O)ccc3[N+](=O)[O-]

> <MMDid>
37344

> <Molecular_Formula>
C14H7NO6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.027339

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    2.9230    0.6380    0.0000 O   0  0
    2.9230   -0.1880    0.0000 C   0  0
    3.6370   -0.6000    0.0000 O   0  0
    2.2080   -0.6000    0.0000 C   0  0
    1.4940   -0.1880    0.0000 C   0  0
    1.4940    0.6380    0.0000 C   0  0
    0.7790    1.0500    0.0000 C   0  0
    0.0650    0.6380    0.0000 C   0  0
   -0.6500    1.0500    0.0000 C   0  0
   -0.6500    1.8750    0.0000 O   0  0
   -1.3640    0.6380    0.0000 C   0  0
   -2.0780    1.0500    0.0000 C   0  0
   -2.7930    0.6380    0.0000 C   0  0
   -2.7930   -0.1880    0.0000 C   0  0
   -2.0780   -0.6000    0.0000 C   0  0
   -2.0780   -1.4250    0.0000 O   0  0
   -1.3640   -0.1880    0.0000 C   0  0
   -0.6500   -0.6000    0.0000 C   0  0
   -0.6500   -1.4250    0.0000 O   0  0
    0.0650   -0.1880    0.0000 C   0  0
    0.7790   -0.6000    0.0000 C   0  0
    0.7790   -1.4250    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 21  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 20  2  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03037

> <Synonyms>
Oxidized Acetyl Dithranol

> <Origin>
Drug

> <PreferredName>
Oxidized Acetyl Dithranol

> <Canonical_Smiles>
OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O

> <MMDid>
37345

> <Molecular_Formula>
C16H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.04774

$$$$

  SciTegic01210910592D

 33 36  0  0  1  0            999 V2000
    4.4830    4.1880    0.0000 N   0  0
    3.7690    3.7750    0.0000 C   0  0
    3.0540    4.1880    0.0000 N   0  0
    2.3400    3.7750    0.0000 C   0  0
    1.5550    4.0300    0.0000 N   0  0
    1.0700    3.3630    0.0000 C   0  0
    1.5550    2.6960    0.0000 C   0  0
    1.3000    1.9110    0.0000 C   0  0
    0.4940    1.7390    0.0000 C   0  0
    0.2380    0.9550    0.0000 C   0  0
   -0.5680    0.7830    0.0000 C   0  0
   -0.8230   -0.0010    0.0000 C   0  0
   -0.2710   -0.6140    0.0000 C   0  0
    0.5360   -0.4430    0.0000 C   0  0
    0.7910    0.3420    0.0000 C   0  0
   -0.5260   -1.3990    0.0000 C   0  0
    0.0260   -2.0120    0.0000 O   0  0
   -1.3330   -1.5710    0.0000 N   0  0
   -1.5880   -2.3550    0.0000 C   0  0
   -2.3950   -2.5270    0.0000 C   0  0
   -2.6500   -3.3110    0.0000 C   0  0
   -3.4570   -3.4830    0.0000 C   0  0
   -4.0700   -2.9310    0.0000 N   0  0
   -4.7850   -3.3430    0.0000 N   0  0
   -4.6130   -4.1500    0.0000 N   0  0
   -3.7930   -4.2370    0.0000 N   0  0
   -1.0360   -2.9680    0.0000 C   0  0
   -1.2910   -3.7530    0.0000 O   0  0
   -0.2290   -2.7970    0.0000 O   0  0
    2.3400    2.9500    0.0000 C   0  0
    3.0540    2.5380    0.0000 C   0  0
    3.0540    1.7130    0.0000 O   0  0
    3.7690    2.9500    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 30  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 30  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 26  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03038

> <Synonyms>
LY341770

> <Origin>
Drug

> <PreferredName>
LY341770

> <Canonical_Smiles>
NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)NC(CCc4nn[nH]n4)C(=O)O)c2C(=O)N1

> <MMDid>
37346

> <Molecular_Formula>
C20H21N9O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.171651

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    0.0130   -3.0560    0.0000 N   0  0
   -0.8120   -3.0560    0.0000 S   0  0
   -1.6370   -3.0560    0.0000 O   0  0
   -0.8120   -3.8810    0.0000 O   0  0
   -0.8120   -2.2310    0.0000 C   0  0
   -0.0970   -1.8190    0.0000 C   0  0
   -0.0970   -0.9940    0.0000 C   0  0
   -0.8120   -0.5810    0.0000 C   0  0
   -1.5260   -0.9940    0.0000 C   0  0
   -1.5260   -1.8190    0.0000 C   0  0
   -0.8120    0.2440    0.0000 C   0  0
   -1.5260    0.6560    0.0000 O   0  0
   -0.0970    0.6560    0.0000 N   0  0
   -0.0970    1.4810    0.0000 C   0  0
    0.6170    1.8940    0.0000 C   0  0
    1.3320    1.4810    0.0000 C   0  0
    2.0460    1.8940    0.0000 C   0  0
    2.7600    1.4810    0.0000 F   0  0
    2.0460    2.7190    0.0000 C   0  0
    1.3320    3.1310    0.0000 C   0  0
    0.6170    2.7190    0.0000 C   0  0
   -0.0970    3.1310    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03039

> <Synonyms>
4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F

> <MMDid>
37347

> <Molecular_Formula>
C14H12F2N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0536704

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
   -0.1570    1.0890    0.0000 O   0  0
   -0.0390    0.2720    0.0000 C   0  0
    0.7270   -0.0340    0.0000 C   0  0
    1.3750    0.4760    0.0000 O   0  0
    2.1410    0.1700    0.0000 P   0  0
    2.4470    0.9360    0.0000 O   0  0
    1.8350   -0.5960    0.0000 O   0  0
    2.9070   -0.1360    0.0000 O   0  0
   -0.6880   -0.2380    0.0000 C   0  0
   -0.5700   -1.0550    0.0000 O   0  0
   -1.4540    0.0680    0.0000 C   0  0
   -1.5710    0.8850    0.0000 O   0  0
   -2.1020   -0.4420    0.0000 C   0  0
   -1.9840   -1.2590    0.0000 O   0  0
   -2.8680   -0.1360    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03042

> <Synonyms>
5-Phosphoarabinonic Acid

> <Origin>
Drug

> <PreferredName>
5-Phosphoarabinonic Acid

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(=O)O

> <MMDid>
37348

> <Molecular_Formula>
C5H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.014072

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    1.5530   -0.1460    0.0000 N   0  0
    1.0000   -0.7600    0.0000 C   0  0
    0.1940   -0.5880    0.0000 C   0  0
   -0.0610    0.1960    0.0000 C   0  0
    0.4240    0.8640    0.0000 C   0  0
   -0.0610    1.5310    0.0000 N   0  0
   -0.8460    1.2760    0.0000 C   0  0
   -1.6310    1.5310    0.0000 Se  0  0
   -2.1160    0.8640    0.0000 C   0  0
   -1.6310    0.1960    0.0000 C   0  0
   -0.8460    0.4520    0.0000 C   0  0
    1.2560   -1.5440    0.0000 C   0  0
    0.7030   -2.1570    0.0000 O   0  0
    2.0620   -1.7160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03043

> <Synonyms>
(S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid

> <Origin>
Drug

> <PreferredName>
(S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid

> <Canonical_Smiles>
NC(Cc1c[nH]c2[Se]C=Cc12)C(=O)O

> <MMDid>
37349

> <Molecular_Formula>
C9H10N2O2Se

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.9967046

$$$$

  SciTegic01210910592D

 27 26  0  0  1  0            999 V2000
    5.9110    1.3780    0.0000 C   0  0
    5.9390    0.5530    0.0000 C   0  0
    6.6670    0.1650    0.0000 O   0  0
    5.2380    0.1170    0.0000 O   0  0
    4.5100    0.5050    0.0000 C   0  0
    3.8100    0.0680    0.0000 C   0  0
    3.0820    0.4560    0.0000 N   0  0
    2.3820    0.0200    0.0000 C   0  0
    2.4100   -0.8050    0.0000 O   0  0
    1.6540    0.4080    0.0000 C   0  0
    0.9540   -0.0290    0.0000 C   0  0
    0.2260    0.3590    0.0000 N   0  0
   -0.4740   -0.0770    0.0000 C   0  0
   -0.4460   -0.9020    0.0000 O   0  0
   -1.2020    0.3110    0.0000 C   0  0
   -1.2300    1.1350    0.0000 O   0  0
   -1.9020   -0.1260    0.0000 C   0  0
   -1.4660   -0.8260    0.0000 C   0  0
   -2.3390    0.5740    0.0000 C   0  0
   -2.6020   -0.5620    0.0000 C   0  0
   -3.3300   -0.1740    0.0000 O   0  0
   -4.0300   -0.6110    0.0000 C   0  0
   -4.0020   -1.4350    0.0000 O   0  0
   -4.7580   -0.2230    0.0000 C   0  0
   -5.1460   -0.9510    0.0000 C   0  0
   -4.3700    0.5050    0.0000 C   0  0
   -5.4860    0.1650    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03045

> <Synonyms>
Pantothenyl-Aminoethanol-Acetate Pivalic Acid

> <Origin>
Drug

> <PreferredName>
Pantothenyl-Aminoethanol-Acetate Pivalic Acid

> <Canonical_Smiles>
CC(=O)OCCNC(=O)CCNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C

> <MMDid>
37350

> <Molecular_Formula>
C18H32N2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.220953

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    2.5100    0.8750    0.0000 C   0  0
    1.7950    0.4620    0.0000 O   0  0
    1.0800    0.8750    0.0000 C   0  0
    1.0800    1.7000    0.0000 C   0  0
    0.3660    2.1120    0.0000 C   0  0
   -0.3480    1.7000    0.0000 C   0  0
   -1.0630    2.1120    0.0000 C   0  0
   -1.7770    1.7000    0.0000 C   0  0
   -1.7770    0.8750    0.0000 C   0  0
   -1.0630    0.4620    0.0000 C   0  0
   -0.3480    0.8750    0.0000 C   0  0
    0.3660    0.4620    0.0000 C   0  0
    0.3660   -0.3620    0.0000 C   0  0
   -0.3010   -0.8480    0.0000 C   0  0
   -0.0460   -1.6320    0.0000 N   0  0
    0.7790   -1.6320    0.0000 N   0  0
    1.0340   -0.8480    0.0000 C   0  0
    1.2640   -2.3000    0.0000 S   0  0
    1.9310   -1.8150    0.0000 C   0  0
    0.5960   -2.7840    0.0000 O   0  0
    1.7480   -2.9670    0.0000 O   0  0
   -2.4920    0.4620    0.0000 C   0  0
   -2.4920   -0.3620    0.0000 N   0  0
   -3.2060    0.8750    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 22  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03046

> <Synonyms>
7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide

> <Origin>
Drug

> <PreferredName>
7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide

> <Canonical_Smiles>
COc1ccc2ccc(cc2c1c3cnn(c3)S(=O)(=O)C)C(=N)N

> <MMDid>
37351

> <Molecular_Formula>
C16H16N4O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.094312

$$$$

  SciTegic01210910592D

 49 48  0  0  1  0            999 V2000
  -12.9330   -0.7160    0.0000 C   0  0
  -12.2190   -0.3030    0.0000 C   0  0
  -11.5040   -0.7160    0.0000 C   0  0
  -10.7900   -0.3030    0.0000 C   0  0
  -10.0760   -0.7160    0.0000 C   0  0
   -9.3610   -0.3030    0.0000 C   0  0
   -8.6470   -0.7160    0.0000 C   0  0
   -7.9320   -0.3030    0.0000 C   0  0
   -7.2180   -0.7160    0.0000 C   0  0
   -6.5030   -0.3030    0.0000 C   0  0
   -5.7890   -0.7160    0.0000 C   0  0
   -5.0740   -0.3030    0.0000 C   0  0
   -4.3600   -0.7160    0.0000 C   0  0
   -3.6450   -0.3030    0.0000 C   0  0
   -2.9310   -0.7160    0.0000 C   0  0
   -2.2160   -0.3030    0.0000 C   0  0
   -2.2160    0.5220    0.0000 O   0  0
   -1.5020   -0.7160    0.0000 O   0  0
   -0.7870   -0.3030    0.0000 C   0  0
   -0.0730   -0.7160    0.0000 C   0  0
    0.6420   -0.3030    0.0000 O   0  0
    1.3560   -0.7160    0.0000 C   0  0
    1.3560   -1.5410    0.0000 O   0  0
    2.0700   -0.3030    0.0000 C   0  0
    2.7850   -0.7160    0.0000 C   0  0
    3.4990   -0.3030    0.0000 C   0  0
    4.2140   -0.7160    0.0000 C   0  0
    4.9280   -0.3030    0.0000 C   0  0
    5.6430   -0.7160    0.0000 C   0  0
    6.3570   -0.3030    0.0000 C   0  0
    7.0720   -0.7160    0.0000 C   0  0
    7.7860   -0.3030    0.0000 C   0  0
    8.5010   -0.7160    0.0000 C   0  0
    9.2150   -0.3030    0.0000 C   0  0
    9.9300   -0.7160    0.0000 C   0  0
   10.6440   -0.3030    0.0000 C   0  0
   11.3590   -0.7160    0.0000 C   0  0
   12.0730   -0.3030    0.0000 C   0  0
   12.7880   -0.7160    0.0000 C   0  0
   13.5020   -0.3030    0.0000 C   0  0
   -0.7870    0.5220    0.0000 C   0  0
   -1.5020    0.9340    0.0000 O   0  0
   -1.5020    1.7590    0.0000 P   0  0
   -2.3270    1.7590    0.0000 O   0  0
   -0.6770    1.7590    0.0000 O   0  0
   -1.5020    2.5840    0.0000 O   0  0
   -0.7870    2.9970    0.0000 C   0  0
   -0.7870    3.8220    0.0000 C   0  0
   -0.0730    4.2340    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 41  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03047

> <Synonyms>
L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine

> <Origin>
Drug

> <PreferredName>
L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine

> <Canonical_Smiles>
CCC\C=C\C\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)COP(=O)(O)OCCN

> <MMDid>
37352

> <Molecular_Formula>
C39H68NO8P

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
709.468256

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    1.1910   -1.1000    0.0000 O   0  0
    0.4760   -1.5120    0.0000 C   0  0
    0.4760   -2.3380    0.0000 O   0  0
   -0.2380   -1.1000    0.0000 C   0  0
   -0.2380   -0.2750    0.0000 C   0  0
    0.4760    0.1380    0.0000 C   0  0
    0.4760    0.9620    0.0000 C   0  0
    1.1910    1.3750    0.0000 O   0  0
   -0.2380    1.3750    0.0000 N   0  0
   -0.9530    0.9620    0.0000 C   0  0
   -1.6670    1.3750    0.0000 O   0  0
   -0.9530    0.1380    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03048

> <Synonyms>
6-Carboxymethyluracil

> <Origin>
Drug

> <PreferredName>
6-Carboxymethyluracil

> <Canonical_Smiles>
OC(=O)CC1=CC(=O)NC(=O)N1

> <MMDid>
37353

> <Molecular_Formula>
C6H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.032758

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.2960    1.0040    0.0000 N   0  0
   -0.2010    0.1840    0.0000 C   0  0
    0.5560   -0.1430    0.0000 C   0  0
    1.2180    0.3480    0.0000 S   0  0
    1.9760    0.0200    0.0000 Se  0  0
   -0.8640   -0.3070    0.0000 C   0  0
   -0.7690   -1.1270    0.0000 O   0  0
   -1.6210    0.0200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03049

> <Synonyms>
S-Selanyl Cysteine

> <Origin>
Drug

> <PreferredName>
S-Selanyl Cysteine

> <Canonical_Smiles>
NC(CS[SeH])C(=O)O

> <MMDid>
37354

> <Molecular_Formula>
C3H7NO2SSe

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.9422266

$$$$

  SciTegic01210910592D

 20 19  0  0  0  0            999 V2000
    5.4260   -0.2090    0.0000 C   0  0
    4.6960   -0.5940    0.0000 C   0  0
    3.9980   -0.1540    0.0000 C   0  0
    4.0300    0.6700    0.0000 C   0  0
    3.2680   -0.5390    0.0000 C   0  0
    2.5700   -0.0990    0.0000 C   0  0
    1.8400   -0.4840    0.0000 C   0  0
    1.1420   -0.0440    0.0000 C   0  0
    1.1740    0.7800    0.0000 C   0  0
    0.4120   -0.4290    0.0000 C   0  0
   -0.2860    0.0110    0.0000 C   0  0
   -1.0150   -0.3740    0.0000 C   0  0
   -1.7140    0.0660    0.0000 C   0  0
   -1.6820    0.8900    0.0000 C   0  0
   -2.4430   -0.3190    0.0000 C   0  0
   -3.1410    0.1210    0.0000 C   0  0
   -3.8710   -0.2640    0.0000 C   0  0
   -4.5690    0.1760    0.0000 C   0  0
   -4.5380    1.0000    0.0000 C   0  0
   -5.2990   -0.2090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03050

> <Synonyms>
Geran-8-Yl Geran

> <Origin>
Drug

> <PreferredName>
Geran-8-Yl Geran

> <Canonical_Smiles>
C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

> <MMDid>
37355

> <Molecular_Formula>
C20H34

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.26605

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
   -0.9390    1.1070    0.0000 O   0  0
   -0.7990    0.2940    0.0000 C   0  0
   -1.4330   -0.2340    0.0000 O   0  0
   -0.0240    0.0090    0.0000 C   0  0
    0.2000   -0.7850    0.0000 C   0  0
    1.0240   -0.8170    0.0000 C   0  0
    1.3090   -0.0430    0.0000 C   0  0
    0.6610    0.4680    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03051

> <Synonyms>
Tetrahydrofuran-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
Tetrahydrofuran-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C1CCCO1

> <MMDid>
37356

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    5.3150   -0.9590    0.0000 O   0  0
    6.1810    3.5410    0.0000 O   0  0
    4.4490    3.5410    0.0000 O   0  0
    3.5830   -2.9590    0.0000 N   0  0
    2.0000   -3.2950    0.0000 N   0  0
    4.4490   -2.4590    0.0000 C   0  0
    4.4490   -1.4590    0.0000 C   0  0
    5.3150    0.0410    0.0000 C   0  0
    3.4780   -3.9530    0.0000 C   0  0
    2.6690   -2.5520    0.0000 C   0  0
    6.1810    0.5410    0.0000 C   0  0
    4.4490    0.5410    0.0000 C   0  0
    5.3150    2.0410    0.0000 C   0  0
    6.1810    1.5410    0.0000 C   0  0
    4.4490    1.5410    0.0000 C   0  0
    2.5000   -4.1610    0.0000 C   0  0
    5.3150    3.0410    0.0000 C   0  0
  1  7  1  0
  1  8  1  0
  2 17  1  0
  3 17  2  0
  4  6  1  0
  4  9  1  0
  4 10  1  0
  5 10  2  0
  5 16  1  0
  6  7  1  0
  8 11  2  0
  8 12  1  0
  9 16  2  0
 11 14  1  0
 12 15  2  0
 13 14  2  0
 13 15  1  0
 13 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03052

> <Synonyms>
Dazoxiben

> <Origin>
Drug

> <PreferredName>
Dazoxiben

> <Canonical_Smiles>
OC(=O)c1ccc(OCCn2ccnc2)cc1

> <MMDid>
37357

> <Molecular_Formula>
C12H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.084793

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   -0.0260    0.5460    0.0000 N   0  0
    0.3930   -0.1640    0.0000 C   0  0
    1.1840   -0.4010    0.0000 C   0  0
    0.9930    0.4020    0.0000 C   0  0
   -0.4300   -0.1090    0.0000 P   0  0
   -0.4850   -0.9330    0.0000 O   0  0
   -0.3750    0.7140    0.0000 O   0  0
   -1.2530   -0.0540    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
M  CHG  1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03053

> <Synonyms>
1-Aminocyclopropylphosphonate

> <Origin>
Drug

> <PreferredName>
1-Aminocyclopropylphosphonate

> <Canonical_Smiles>
NC1(CC1)P(=O)(O)[O-]

> <MMDid>
37358

> <Molecular_Formula>
C3H7NO3P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
136.015807

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    0.0000   -2.0620    0.0000 C   0  0
    0.7140   -1.6500    0.0000 C   0  0
    0.7140   -0.8250    0.0000 C   0  0
    0.0000   -0.4120    0.0000 N   0  0
   -0.7140   -0.8250    0.0000 C   0  0
   -0.7140   -1.6500    0.0000 C   0  0
    0.0000    0.4120    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.7140    1.6500    0.0000 C   0  0
    0.0000    2.0620    0.0000 N   0  0
   -0.7140    1.6500    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03056

> <Synonyms>
4-Piperidino-Piperidine

> <Origin>
Drug

> <PreferredName>
4-Piperidino-Piperidine

> <Canonical_Smiles>
C1CCN(CC1)C2CCNCC2

> <MMDid>
37359

> <Molecular_Formula>
C10H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.162648

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.3970   -1.3290    0.0000 N   0  0
    0.3970   -0.5040    0.0000 C   0  0
    1.1110   -0.0920    0.0000 C   0  0
    1.1110    0.7330    0.0000 C   0  0
    0.3970    1.1460    0.0000 C   0  0
   -0.3180    0.7330    0.0000 C   0  0
   -0.3180   -0.0920    0.0000 C   0  0
   -1.0320   -0.5040    0.0000 C   0  0
   -1.7460   -0.0920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03058

> <Synonyms>
Isatoic Anhydride

> <Origin>
Drug

> <PreferredName>
Isatoic Anhydride

> <Canonical_Smiles>
Nc1ccccc1CO

> <MMDid>
37360

> <Molecular_Formula>
C7H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.068414

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    2.7150   -3.3500    0.0000 C   0  0
    2.0010   -2.9370    0.0000 O   0  0
    2.0010   -2.1120    0.0000 C   0  0
    2.7150   -1.7000    0.0000 C   0  0
    2.7150   -0.8740    0.0000 C   0  0
    2.0010   -0.4620    0.0000 C   0  0
    2.0010    0.3630    0.0000 O   0  0
    2.7150    0.7760    0.0000 C   0  0
    1.2860   -0.8740    0.0000 C   0  0
    0.5720   -0.4620    0.0000 C   0  0
    0.5720    0.3630    0.0000 C   0  0
   -0.1430    0.7760    0.0000 C   0  0
   -0.1430    1.6000    0.0000 C   0  0
   -0.8570    2.0130    0.0000 N   0  0
   -1.5720    1.6000    0.0000 C   0  0
   -2.2860    2.0130    0.0000 N   0  0
   -3.0010    1.6000    0.0000 C   0  0
   -3.7150    2.0130    0.0000 N   0  0
   -3.0010    0.7760    0.0000 N   0  0
   -2.2860    0.3630    0.0000 C   0  0
   -2.2860   -0.4620    0.0000 N   0  0
   -1.5720    0.7760    0.0000 C   0  0
   -0.8570    0.3630    0.0000 C   0  0
   -0.8570   -0.4620    0.0000 C   0  0
    1.2860   -1.7000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  7  8  1  0
  9 10  1  0
  9 25  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 23  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 22  2  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03060

> <Synonyms>
Sri-9662

> <Origin>
Drug

> <PreferredName>
Sri-9662

> <Canonical_Smiles>
COc1ccc(OC)c(\C=C\c2cnc3nc(N)nc(N)c3c2C)c1

> <MMDid>
37361

> <Molecular_Formula>
C18H19N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.153875

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    2.9290    0.2890    0.0000 C   0  0
    2.2150   -0.1240    0.0000 C   0  0
    1.5000    0.2890    0.0000 C   0  0
    0.7860   -0.1240    0.0000 C   0  0
    0.0710    0.2890    0.0000 C   0  0
   -0.6430   -0.1240    0.0000 C   0  0
   -0.6430   -0.9490    0.0000 C   0  0
   -1.3580    0.2890    0.0000 N   0  0
   -2.0720   -0.1240    0.0000 C   0  0
   -2.7860    0.2890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03061

> <Synonyms>
(R)-N-(1-Methyl-Hexyl)-Formamide

> <Origin>
Drug

> <PreferredName>
(R)-N-(1-Methyl-Hexyl)-Formamide

> <Canonical_Smiles>
CCCCCC(C)NC=O

> <MMDid>
37362

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    4.0630    1.8900    0.0000 C   0  0
    3.5110    2.5020    0.0000 N   0  0
    3.6820    3.3100    0.0000 C   0  0
    2.9680    3.7220    0.0000 C   0  0
    2.3550    3.1700    0.0000 N   0  0
    2.6900    2.4160    0.0000 C   0  0
    2.2780    1.7020    0.0000 C   0  0
    2.6900    0.9870    0.0000 O   0  0
    1.4530    1.7020    0.0000 C   0  0
    0.9680    2.3690    0.0000 O   0  0
    0.1830    2.1140    0.0000 C   0  0
   -0.5310    2.5270    0.0000 C   0  0
   -1.2460    2.1140    0.0000 C   0  0
   -1.2460    1.2890    0.0000 C   0  0
   -0.5310    0.8770    0.0000 C   0  0
   -0.5310    0.0520    0.0000 O   0  0
   -1.2460   -0.3610    0.0000 C   0  0
   -1.2460   -1.1860    0.0000 C   0  0
   -1.9600   -1.5980    0.0000 C   0  0
   -1.9600   -2.4230    0.0000 N   0  0
   -2.6740   -2.8360    0.0000 C   0  0
   -2.6740   -3.6610    0.0000 C   0  0
   -3.3890   -4.0730    0.0000 C   0  0
   -3.3890   -4.8980    0.0000 C   0  0
   -2.6740   -5.3110    0.0000 C   0  0
   -1.9600   -4.8980    0.0000 N   0  0
   -1.9600   -4.0730    0.0000 C   0  0
    0.1830    1.2890    0.0000 C   0  0
    0.9680    1.0340    0.0000 C   0  0
    1.2230    0.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 29  2  0
 10 11  1  0
 11 12  1  0
 11 28  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 28  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03062

> <Synonyms>
(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone

> <Origin>
Drug

> <PreferredName>
(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone

> <Canonical_Smiles>
Cc1c(oc2cccc(OCCCNCc3cccnc3)c12)C(=O)c4nccn4C

> <MMDid>
37363

> <Molecular_Formula>
C23H24N4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.184841

$$$$

  SciTegic01210910592D

 59 65  0  0  1  0            999 V2000
   -0.2810    3.1460    0.0000 C   0  0
    0.4250    3.5680    0.0000 O   0  0
    1.1400    3.1770    0.0000 C   0  0
    1.1400    2.3610    0.0000 C   0  0
    1.8630    1.9550    0.0000 C   0  0
    2.5760    2.3610    0.0000 C   0  0
    2.5720    3.1830    0.0000 C   0  0
    3.3040    3.5660    0.0000 O   0  0
    4.0140    3.1450    0.0000 C   0  0
    1.8540    3.5920    0.0000 C   0  0
    1.8660    4.4030    0.0000 O   0  0
    2.5840    4.8000    0.0000 C   0  0
    2.5800    5.6240    0.0000 C   0  0
    3.2950    6.0360    0.0000 C   0  0
    3.2950    6.8610    0.0000 C   0  0
    2.5800    7.2730    0.0000 C   0  0
    1.8660    6.8610    0.0000 C   0  0
    1.8660    6.0360    0.0000 C   0  0
    1.5640    1.2210    0.0000 C   0  0
    2.1800    0.7700    0.0000 O   0  0
    1.0190    0.6110    0.0000 N   0  0
    1.2400   -0.1860    0.0000 C   0  0
    2.0490   -0.3660    0.0000 C   0  0
    2.7080    0.1540    0.0000 C   0  0
    3.2710   -0.4340    0.0000 C   0  0
    4.0660   -0.2450    0.0000 C   0  0
    4.3050    0.5480    0.0000 C   0  0
    3.7410    1.1540    0.0000 C   0  0
    2.9590    0.9680    0.0000 C   0  0
    0.4890   -0.5420    0.0000 C   0  0
   -0.2480   -0.1670    0.0000 O   0  0
    0.4360   -1.3680    0.0000 C   0  0
   -0.2700   -1.7980    0.0000 N   0  0
   -0.9900   -1.3910    0.0000 C   0  0
   -1.7060   -1.8020    0.0000 C   0  0
   -2.4210   -1.3900    0.0000 C   0  0
   -2.4210   -0.5640    0.0000 C   0  0
   -3.1360   -0.1520    0.0000 C   0  0
   -3.8500   -0.5640    0.0000 C   0  0
   -4.6350   -0.3100    0.0000 O   0  0
   -5.1200   -0.9770    0.0000 C   0  0
   -4.6350   -1.6440    0.0000 O   0  0
   -3.8500   -1.3890    0.0000 C   0  0
   -3.1360   -1.8020    0.0000 C   0  0
   -0.2780   -2.6240    0.0000 C   0  0
    0.4360   -3.0390    0.0000 O   0  0
   -0.9920   -3.0390    0.0000 C   0  0
   -0.9920   -3.8640    0.0000 C   0  0
   -1.7070   -4.2770    0.0000 N   0  0
   -2.4600   -3.9410    0.0000 C   0  0
   -2.6320   -3.1340    0.0000 O   0  0
   -3.0120   -4.5540    0.0000 C   0  0
   -3.8370   -4.5540    0.0000 C   0  0
   -4.2500   -5.2690    0.0000 C   0  0
   -3.8370   -5.9830    0.0000 C   0  0
   -3.0120   -5.9830    0.0000 C   0  0
   -2.6000   -5.2690    0.0000 C   0  0
   -1.7930   -5.0970    0.0000 C   0  0
   -1.1800   -5.6490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5 19  1  0
  6  7  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 30  1  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 45  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 44  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 43  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 58  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 57  2  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03063

> <Synonyms>
N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide

> <Origin>
Drug

> <PreferredName>
N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide

> <Canonical_Smiles>
COc1cc(cc(OC)c1OCc2ccccc2)C(=O)NC(Cc3ccccc3)C(O)CN(CCC4CCC5OCOC5C4)C(=O)CCN6C(=O)c7ccccc7C6=O

> <MMDid>
37364

> <Molecular_Formula>
C46H51N3O10

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.357447

$$$$

  SciTegic01210910592D

 18 18  0  0  0  0            999 V2000
   -5.2660    0.2320    0.0000 C   0  0
   -4.5700   -0.2120    0.0000 C   0  0
   -3.8380    0.1670    0.0000 C   0  0
   -3.1430   -0.2770    0.0000 C   0  0
   -2.4110    0.1030    0.0000 C   0  0
   -1.7160   -0.3420    0.0000 C   0  0
   -0.9830    0.0380    0.0000 C   0  0
   -0.2880   -0.4060    0.0000 C   0  0
    0.4440   -0.0260    0.0000 C   0  0
    1.1390   -0.4710    0.0000 C   0  0
    1.8720   -0.0910    0.0000 C   0  0
    2.6100   -0.4600    0.0000 C   0  0
    2.7440   -1.2740    0.0000 O   0  0
    3.1890    0.1270    0.0000 C   0  0
    4.0040    0.0040    0.0000 O   0  0
    2.8090    0.8600    0.0000 N   0  0
    1.9950    0.7250    0.0000 C   0  0
    1.4080    1.3040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03064

> <Synonyms>
3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline

> <Origin>
Drug

> <PreferredName>
3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline

> <Canonical_Smiles>
CCCCCCCCCCC1=C(O)C(=O)NC1=O

> <MMDid>
37365

> <Molecular_Formula>
C14H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.167794

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    2.2730   -0.3300    0.0000 N   0  0
    1.8600    0.3850    0.0000 C   0  0
    2.2730    1.1000    0.0000 N   0  0
    1.0350    0.3850    0.0000 N   0  0
    0.5500    1.0520    0.0000 C   0  0
   -0.2340    0.7980    0.0000 C   0  0
   -0.9490    1.2100    0.0000 C   0  0
   -1.6630    0.7980    0.0000 C   0  0
   -1.6630   -0.0280    0.0000 C   0  0
   -0.9490   -0.4400    0.0000 C   0  0
   -0.2340   -0.0280    0.0000 C   0  0
    0.5500   -0.2820    0.0000 N   0  0
   -0.9490   -1.2650    0.0000 N   0  3
   -0.2340   -1.6780    0.0000 O   0  5
   -1.6630   -1.6780    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  2  0
  6  7  1  0
  6 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03065

> <Synonyms>
7-Nitroindazole-2-Carboxamidine

> <Origin>
Drug

> <PreferredName>
7-Nitroindazole-2-Carboxamidine

> <Canonical_Smiles>
NC(=N)n1cc2cccc(c2n1)[N+](=O)[O-]

> <MMDid>
37366

> <Molecular_Formula>
C8H7N5O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.059975

$$$$

  SciTegic01210910592D

 43 46  0  0  0  0            999 V2000
    6.3300    0.5000    0.0000 O   0  0
    9.7940    1.5000    0.0000 O   0  0
    8.9280   -3.0000    0.0000 O   0  0
    2.8660    1.5000    0.0000 O   0  0
    2.8660   -2.5000    0.0000 O   0  0
    2.0000    0.0000    0.0000 O   0  0
    2.0000   -1.0000    0.0000 O   0  0
   10.6600    6.0000    0.0000 O   0  5
   11.5260    4.5000    0.0000 O   0  0
   12.3920   -6.0000    0.0000 O   0  5
   10.6600   -6.0000    0.0000 O   0  0
    8.0620    1.5000    0.0000 N   0  0
    9.7940   -1.5000    0.0000 N   0  0
   10.6600    5.0000    0.0000 N   0  3
   11.5260   -5.5000    0.0000 N   0  3
    8.0620    0.5000    0.0000 C   0  0
    7.1960    0.0000    0.0000 C   0  0
    8.9280   -1.0000    0.0000 C   0  0
    8.9280    0.0000    0.0000 C   0  0
    7.1960   -1.0000    0.0000 C   0  0
    8.0620   -1.5000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    8.9280    2.0000    0.0000 C   0  0
    8.9280    3.0000    0.0000 C   0  0
    4.5980    0.5000    0.0000 C   0  0
    9.7940   -2.5000    0.0000 C   0  0
    3.7320    0.0000    0.0000 C   0  0
   10.6600   -3.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    9.7940    3.5000    0.0000 C   0  0
    8.0620    3.5000    0.0000 C   0  0
   10.6600   -4.0000    0.0000 C   0  0
   11.5260   -2.5000    0.0000 C   0  0
    9.7940    4.5000    0.0000 C   0  0
   11.5260   -4.5000    0.0000 C   0  0
    8.0620    4.5000    0.0000 C   0  0
    8.9280    5.0000    0.0000 C   0  0
   12.3920   -3.0000    0.0000 C   0  0
   12.3920   -4.0000    0.0000 C   0  0
    2.8660    0.5000    0.0000 C   0  0
    2.8660   -1.5000    0.0000 C   0  0
  1 17  1  0
  1 22  1  0
  2 23  2  0
  3 26  2  0
  4 42  1  0
  5 43  1  0
  6 42  2  0
  7 43  2  0
  8 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  2  0
 12 16  1  0
 12 23  1  0
 13 18  1  0
 13 26  1  0
 14 36  1  0
 15 37  1  0
 16 17  2  0
 16 19  1  0
 17 20  1  0
 18 19  2  0
 18 21  1  0
 20 21  2  0
 22 25  2  0
 22 29  1  0
 23 24  1  0
 24 32  2  0
 24 33  1  0
 25 27  1  0
 26 28  1  0
 27 30  2  0
 27 42  1  0
 28 34  2  0
 28 35  1  0
 29 31  2  0
 30 31  1  0
 30 43  1  0
 32 36  1  0
 33 38  2  0
 34 37  1  0
 35 40  2  0
 36 39  2  0
 37 41  2  0
 38 39  1  0
 40 41  1  0
M  CHG  4   8  -1  10  -1  14   1  15   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03067

> <Synonyms>
4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

> <Origin>
Drug

> <PreferredName>
4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

> <Canonical_Smiles>
OC(=O)c1ccc(Oc2ccc(NC(=O)c3cccc(c3)[N+](=O)[O-])cc2NC(=O)c4cccc(c4)[N+](=O)[O-])cc1C(=O)O

> <MMDid>
37367

> <Molecular_Formula>
C28H18N4O11

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.097211

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    3.6380   -0.6310    0.0000 O   0  0
    6.2070   -0.3220    0.0000 O   0  0
    5.5340   -2.3910    0.0000 O   0  0
    2.3640   -2.2860    0.0000 O   0  0
    2.7150    0.9570    0.0000 O   0  0
    4.4470    0.9570    0.0000 N   0  0
    3.5810    2.4570    0.0000 N   0  0
    5.2560   -0.6310    0.0000 C   0  0  2  0  0  0
    4.9470   -1.5820    0.0000 C   0  0  1  0  0  0
    4.4470   -0.0430    0.0000 C   0  0  1  0  0  0
    3.9470   -1.5820    0.0000 C   0  0  1  0  0  0
    3.3590   -2.3910    0.0000 C   0  0
    5.3130    1.4570    0.0000 C   0  0
    3.5810    1.4570    0.0000 C   0  0
    5.3130    2.4570    0.0000 C   0  0
    4.4470    2.9570    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  8  2  1  6
  9  3  1  6
  4 12  1  0
  5 14  2  0
 10  6  1  1
  6 13  1  0
  6 14  1  0
  7 14  1  0
  7 16  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  1
 13 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03068

> <Synonyms>
Zebularine

> <Origin>
Drug

> <PreferredName>
Zebularine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O

> <MMDid>
37368

> <Molecular_Formula>
C9H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.074623

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -3.3810   -3.3510    0.0000 N   0  0
   -3.1260   -2.5670    0.0000 C   0  0
   -2.3190   -2.3950    0.0000 N   0  0
   -2.0640   -1.6110    0.0000 C   0  0
   -1.2580   -1.4390    0.0000 O   0  0
   -2.6160   -0.9980    0.0000 N   0  0
   -3.4230   -1.1690    0.0000 C   0  0
   -3.6780   -1.9540    0.0000 C   0  0
   -2.3620   -0.2130    0.0000 C   0  0
   -1.5770    0.0420    0.0000 O   0  0
   -1.5770    0.8670    0.0000 C   0  0
   -0.9100    1.3520    0.0000 C   0  0
   -0.1560    1.0160    0.0000 O   0  0
    0.5120    1.5010    0.0000 P   0  0
    0.0270    2.1690    0.0000 O   0  0
    0.9970    0.8340    0.0000 O   0  0
    1.1790    1.9860    0.0000 O   0  0
    1.9330    1.6510    0.0000 P   0  0
    2.2680    2.4040    0.0000 O   0  0
    1.5970    0.8970    0.0000 O   0  0
    2.6860    1.3150    0.0000 O   0  0
    2.7730    0.4950    0.0000 C   0  0
    2.1050    0.0100    0.0000 O   0  0
    2.1920   -0.8110    0.0000 C   0  0
    2.9450   -1.1460    0.0000 C   0  0
    3.0310   -1.9670    0.0000 O   0  0
    3.6130   -0.6610    0.0000 C   0  0
    4.3660   -0.9970    0.0000 O   0  0
    3.5260    0.1590    0.0000 C   0  0
    4.1940    0.6440    0.0000 O   0  0
   -2.3620    1.1220    0.0000 C   0  0
   -2.6160    1.9070    0.0000 O   0  0
   -2.8460    0.4540    0.0000 C   0  0
   -3.6710    0.4540    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 33  1  0
 10 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 29  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03069

> <Synonyms>
Cytidine-5'-Diphospho-Beta-D-Xylose

> <Origin>
Drug

> <PreferredName>
Cytidine-5'-Diphospho-Beta-D-Xylose

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OC3OCC(O)C(O)C3O)C(O)C2O

> <MMDid>
37369

> <Molecular_Formula>
C14H23N3O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.060446

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
    6.4800    0.5230    0.0000 N   0  0
    5.8120    1.0080    0.0000 C   0  0
    5.8980    1.8280    0.0000 O   0  0
    5.0590    0.6720    0.0000 C   0  0
    4.3440    1.0850    0.0000 C   0  0
    3.7310    0.5320    0.0000 Se  0  0
    4.0670   -0.2210    0.0000 C   0  0
    4.8870   -0.1350    0.0000 N   0  0
    3.6540   -0.9360    0.0000 C   0  0
    2.8340   -1.0220    0.0000 O   0  0
    2.6620   -1.8290    0.0000 C   0  0
    1.9080   -2.1640    0.0000 C   0  0
    1.2410   -1.6790    0.0000 O   0  0
    0.4870   -2.0150    0.0000 P   0  0
    0.8230   -2.7690    0.0000 O   0  0
    0.1520   -1.2610    0.0000 O   0  0
   -0.2660   -2.3510    0.0000 O   0  0
   -0.9340   -1.8660    0.0000 P   0  0
   -1.4190   -2.5330    0.0000 O   0  0
   -0.4490   -1.1980    0.0000 O   0  0
   -1.6010   -1.3810    0.0000 O   0  0
   -1.5150   -0.5600    0.0000 C   0  0
   -2.1820   -0.0750    0.0000 C   0  0
   -2.1820    0.7500    0.0000 O   0  0
   -2.9670    1.0050    0.0000 C   0  0
   -3.4520    0.3370    0.0000 C   0  0
   -4.2770    0.3370    0.0000 O   0  0
   -2.9670   -0.3300    0.0000 C   0  0
   -3.2220   -1.1150    0.0000 O   0  0
   -3.2220    1.7890    0.0000 N   0  0
   -2.7370    2.4570    0.0000 C   0  0
   -3.2220    3.1240    0.0000 N   0  0
   -4.0070    2.8690    0.0000 C   0  0
   -4.7210    3.2820    0.0000 C   0  0
   -4.7210    4.1070    0.0000 N   0  0
   -5.4360    2.8690    0.0000 N   0  0
   -5.4360    2.0440    0.0000 C   0  0
   -4.7210    1.6320    0.0000 N   0  0
   -4.0070    2.0440    0.0000 C   0  0
    3.3760   -2.2410    0.0000 C   0  0
    3.4630   -3.0620    0.0000 O   0  0
    3.9900   -1.6890    0.0000 C   0  0
    4.7970   -1.8610    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 42  1  0
 10 11  1  0
 11 12  1  0
 11 40  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 30 31  1  0
 30 39  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 39  2  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03070

> <Synonyms>
Selenazole-4-Carboxyamide-Adenine Dinucleotide

> <Origin>
Drug

> <PreferredName>
Selenazole-4-Carboxyamide-Adenine Dinucleotide

> <Canonical_Smiles>
NC(=O)C1=C[Se]C(=N1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
37370

> <Molecular_Formula>
C19H25N7O14P2Se

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.0159536

$$$$

  SciTegic01210910592D

 14 14  0  0  1  0            999 V2000
   -0.2310   -1.7420    0.0000 C   0  0
    0.5070   -1.3740    0.0000 C   0  0
    1.1950   -1.8290    0.0000 N   0  0
    0.5570   -0.5500    0.0000 C   0  0
    1.2530   -0.1070    0.0000 N   0  0
    1.0470    0.6920    0.0000 C   0  0
    1.5720    1.3280    0.0000 C   0  0
    0.2230    0.7420    0.0000 C   0  0
   -0.2200    1.4380    0.0000 O   0  0
   -0.0790   -0.0250    0.0000 N   0  0
   -0.8780   -0.2320    0.0000 C   0  0
   -1.4560    0.3570    0.0000 C   0  0
   -1.2350    1.1520    0.0000 O   0  0
   -2.2550    0.1500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03071

> <Synonyms>
4-Methylidene-5-One

> <Origin>
Drug

> <PreferredName>
4-Methylidene-5-One

> <Canonical_Smiles>
CC(N)c1nc(C)c(O)n1CC(=O)O

> <MMDid>
37371

> <Molecular_Formula>
C8H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.095692

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    3.9300   -1.9150    0.0000 C   0  0
    3.9300   -1.0900    0.0000 C   0  0
    4.6440   -0.6780    0.0000 C   0  0
    4.6440    0.1470    0.0000 C   0  0
    3.9300    0.5600    0.0000 C   0  0
    3.2150    0.1470    0.0000 C   0  0
    2.5010    0.5600    0.0000 C   0  0
    2.5010    1.3850    0.0000 O   0  0
    1.7860    0.1470    0.0000 N   0  0
    1.7860   -0.6780    0.0000 C   0  0
    2.5010   -1.0900    0.0000 N   0  0
    3.2150   -0.6780    0.0000 C   0  0
    1.0720   -1.0900    0.0000 C   0  0
    0.3570   -0.6780    0.0000 C   0  0
   -0.3570   -1.0900    0.0000 C   0  0
   -1.0720   -0.6780    0.0000 N   0  0
   -1.0720    0.1470    0.0000 C   0  0
   -1.7860    0.5600    0.0000 C   0  0
   -2.5010    0.1470    0.0000 C   0  0
   -2.5010   -0.6780    0.0000 C   0  0
   -1.7860   -1.0900    0.0000 C   0  0
   -3.2150    0.5600    0.0000 C   0  0
   -3.2150    1.3850    0.0000 C   0  0
   -3.9300    1.7970    0.0000 C   0  0
   -4.6440    1.3850    0.0000 C   0  0
   -5.3580    1.7970    0.0000 F   0  0
   -4.6440    0.5600    0.0000 C   0  0
   -3.9300    0.1470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 12  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 28  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03072

> <Synonyms>
2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone

> <Origin>
Drug

> <PreferredName>
2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone

> <Canonical_Smiles>
Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4

> <MMDid>
37372

> <Molecular_Formula>
C23H24FN3O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.1903402

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    1.1040   -1.9880    0.0000 C   0  0
    0.3900   -1.5750    0.0000 O   0  0
    0.3900   -0.7500    0.0000 C   0  0
    1.1040   -0.3380    0.0000 C   0  0
    1.1040    0.4880    0.0000 C   0  0
    0.3900    0.9000    0.0000 C   0  0
   -0.3250    0.4880    0.0000 C   0  0
   -0.3250   -0.3380    0.0000 C   0  0
   -1.0390    0.9000    0.0000 C   0  0
   -1.7540    0.4880    0.0000 N   0  0
   -1.0390    1.7250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03073

> <Synonyms>
3-Methoxybenzamide

> <Origin>
Drug

> <PreferredName>
3-Methoxybenzamide

> <Canonical_Smiles>
COc1cccc(c1)C(=O)N

> <MMDid>
37373

> <Molecular_Formula>
C8H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.063329

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    1.6500    0.8790    0.0000 O   0  0
    1.2380    0.1650    0.0000 P   0  0
    1.9520   -0.2480    0.0000 O   0  0
    0.5230    0.5770    0.0000 O   0  0
    0.8250   -0.5500    0.0000 N   0  0
    0.0000   -0.5500    0.0000 P   0  0
    0.0000   -1.3750    0.0000 O   0  0
    0.0000    0.2750    0.0000 O   0  0
   -0.8250   -0.5500    0.0000 O   0  0
   -1.2380    0.1650    0.0000 P   0  0
   -1.9520   -0.2480    0.0000 O   0  0
   -0.5230    0.5770    0.0000 O   0  0
   -1.6500    0.8790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03075

> <Synonyms>
(Diphosphono)Aminophosphonic Acid

> <Origin>
Drug

> <PreferredName>
(Diphosphono)Aminophosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)NP(=O)(O)OP(=O)(O)O

> <MMDid>
37374

> <Molecular_Formula>
H6NO9P3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.925545

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
    1.7710   -5.2480    0.0000 C   0  0
    1.7710   -4.4230    0.0000 N   0  0
    1.0560   -4.0100    0.0000 C   0  0
    0.3420   -4.4230    0.0000 O   0  0
    1.0560   -3.1850    0.0000 C   0  0
    1.7710   -2.7730    0.0000 C   0  0
    1.7710   -1.9480    0.0000 C   0  0
    1.0560   -1.5350    0.0000 C   0  0
    0.3420   -1.9480    0.0000 C   0  0
   -0.3730   -1.5350    0.0000 C   0  0
   -0.3730   -0.7100    0.0000 N   0  0
    0.3710   -0.3520    0.0000 C   0  0
    1.0160   -0.8670    0.0000 C   0  0
    1.7840   -0.5650    0.0000 O   0  0
    2.4290   -1.0800    0.0000 C   0  0
    2.3060   -1.8950    0.0000 C   0  0
    2.9510   -2.4100    0.0000 C   0  0
    3.7190   -2.1080    0.0000 C   0  0
    3.8420   -1.2930    0.0000 C   0  0
    3.1970   -0.7780    0.0000 C   0  0
    0.5540    0.4520    0.0000 C   0  0
    1.3590    0.6360    0.0000 O   0  0
    0.0400    1.0970    0.0000 C   0  0
    0.3980    1.8400    0.0000 O   0  0
   -0.7850    1.0970    0.0000 C   0  0
   -1.1430    1.8400    0.0000 C   0  0
   -0.6780    2.5220    0.0000 O   0  0
   -1.0360    3.2650    0.0000 C   0  0
   -0.5720    3.9470    0.0000 C   0  0
   -0.9300    4.6900    0.0000 C   0  0
   -1.7520    4.7520    0.0000 C   0  0
   -2.2170    4.0700    0.0000 C   0  0
   -1.8590    3.3270    0.0000 C   0  0
   -1.3000    0.4520    0.0000 N   0  0
   -2.1040    0.6360    0.0000 C   0  0
   -2.3470    1.4240    0.0000 C   0  0
   -1.7860    2.0290    0.0000 C   0  0
   -2.0290    2.8170    0.0000 C   0  0
   -2.8330    3.0010    0.0000 C   0  0
   -3.3940    2.3960    0.0000 C   0  0
   -3.1510    1.6080    0.0000 C   0  0
   -1.1160   -0.3520    0.0000 S   0  0
   -1.5800   -1.0340    0.0000 O   0  0
   -1.8840   -0.6530    0.0000 O   0  0
    0.3420   -2.7730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 45  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 45  1  0
 10 11  1  0
 11 12  1  0
 11 42  1  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 34  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 34 35  1  0
 34 42  1  0
 35 36  1  0
 36 37  1  0
 36 41  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  2  0
 42 44  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03076

> <Synonyms>
AHA047

> <Origin>
Drug

> <PreferredName>
AHA047

> <Canonical_Smiles>
CNC(=O)c1cccc(CN2C(COc3ccccc3)C(O)C(O)C(COc4ccccc4)N(Cc5ccccc5)S2(=O)=O)c1

> <MMDid>
37375

> <Molecular_Formula>
C34H37N3O7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.235223

$$$$

  SciTegic01210910592D

 21 21  0  0  0  0            999 V2000
   -6.6540    0.1910    0.0000 C   0  0
   -5.9510   -0.2410    0.0000 C   0  0
   -5.2260    0.1520    0.0000 C   0  0
   -4.5230   -0.2800    0.0000 O   0  0
   -3.7970    0.1120    0.0000 C   0  0
   -3.0940   -0.3200    0.0000 C   0  0
   -2.3690    0.0720    0.0000 O   0  0
   -1.6660   -0.3600    0.0000 C   0  0
   -0.9400    0.0330    0.0000 C   0  0
   -0.2380   -0.3990    0.0000 O   0  0
    0.4880   -0.0070    0.0000 C   0  0
    1.1910   -0.4390    0.0000 C   0  0
    1.9160   -0.0460    0.0000 C   0  0
    2.6190   -0.4790    0.0000 N   0  0
    3.3450   -0.0860    0.0000 C   0  0
    4.1350   -0.3220    0.0000 C   0  0
    4.5280   -1.0470    0.0000 N   0  0
    4.3710    0.4690    0.0000 C   0  0
    5.0970    0.8620    0.0000 O   0  0
    3.5800    0.7050    0.0000 C   0  0
    3.1880    1.4300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03077

> <Synonyms>
3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione

> <Origin>
Drug

> <PreferredName>
3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione

> <Canonical_Smiles>
CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O

> <MMDid>
37376

> <Molecular_Formula>
C14H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.168523

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    1.5040   -0.1440    0.0000 O   0  0
    0.6790   -0.1440    0.0000 P   0  0
   -0.1460   -0.1440    0.0000 O   0  0
    0.6790    0.6810    0.0000 O   0  0
   -0.0360    1.0930    0.0000 C   0  0
   -0.0360    1.9180    0.0000 C   0  0
    0.6790    2.3310    0.0000 C   0  0
    0.6790    3.1560    0.0000 C   0  0
   -0.0360    3.5680    0.0000 C   0  0
   -0.7500    3.1560    0.0000 C   0  0
   -0.7500    2.3310    0.0000 C   0  0
    0.6790   -0.9690    0.0000 O   0  0
   -0.0360   -1.3820    0.0000 C   0  0
   -0.7500   -0.9690    0.0000 C   0  0
   -1.4650   -1.3820    0.0000 C   0  0
   -1.4650   -2.2070    0.0000 C   0  0
   -0.7500   -2.6190    0.0000 C   0  0
   -0.0360   -2.2070    0.0000 C   0  0
    0.6790   -2.6190    0.0000 C   0  0
    0.6790   -3.4440    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2 12  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03078

> <Synonyms>
Pasbn

> <Origin>
Drug

> <PreferredName>
Pasbn

> <Canonical_Smiles>
OP(=O)(OCc1ccccc1)Oc2ccccc2C=O

> <MMDid>
37377

> <Molecular_Formula>
C14H13O5P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.050062

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    2.0730   -1.1510    0.0000 O   0  0
    1.4050   -0.6660    0.0000 C   0  0
    1.4050    0.1590    0.0000 C   0  0
    2.0730    0.6440    0.0000 O   0  0
    0.6210    0.4140    0.0000 C   0  0
    0.1360   -0.2540    0.0000 O   0  0
    0.6210   -0.9210    0.0000 C   0  0
    0.3660   -1.7060    0.0000 C   0  0
   -0.4410   -1.8770    0.0000 O   0  0
   -0.6960   -2.6620    0.0000 P   0  0
    0.0880   -2.9170    0.0000 O   0  0
   -1.4810   -2.4070    0.0000 O   0  0
   -0.9510   -3.4470    0.0000 O   0  0
    0.3660    1.1980    0.0000 N   0  0
    0.8510    1.8660    0.0000 C   0  0
    0.3660    2.5330    0.0000 N   0  0
   -0.4190    2.2780    0.0000 C   0  0
   -1.1330    2.6910    0.0000 C   0  0
   -1.8480    2.2780    0.0000 C   0  0
   -1.8480    1.4530    0.0000 C   0  0
   -1.1330    1.0410    0.0000 C   0  0
   -0.4190    1.4530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 22  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03079

> <Synonyms>
Alpha-Ribazole-5'-Phosphate Derivative

> <Origin>
Drug

> <PreferredName>
Alpha-Ribazole-5'-Phosphate Derivative

> <Canonical_Smiles>
OC1C(COP(=O)(O)O)OC(C1O)n2cnc3ccccc23

> <MMDid>
37378

> <Molecular_Formula>
C12H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.06169

$$$$

  SciTegic01210910592D

 44 45  0  0  1  0            999 V2000
   -0.8140   -3.6220    0.0000 C   0  0
   -1.3740   -3.0050    0.0000 O   0  0
   -1.0970   -2.1920    0.0000 C   0  0
   -0.2150   -2.1840    0.0000 C   0  0
    0.6630   -1.9240    0.0000 C   0  0
    0.7600   -2.7860    0.0000 C   0  0
    1.3830   -1.3460    0.0000 C   0  0
    2.0490   -0.6500    0.0000 C   0  0
    2.9660   -0.4490    0.0000 C   0  0
    3.8710   -0.5880    0.0000 N   0  0
    4.0110   -1.4210    0.0000 C   0  0
    4.7180   -1.8590    0.0000 C   0  0
    4.7270   -2.6880    0.0000 N   0  0
    4.0130   -3.1020    0.0000 C   0  0
    5.4420   -3.1020    0.0000 C   0  0
    3.1880    0.3700    0.0000 C   0  0
    3.8620    0.9130    0.0000 O   0  0
    2.6240    0.9370    0.0000 C   0  0
    1.8360    0.7340    0.0000 C   0  0
    1.6570    1.4880    0.0000 N   0  0
    1.1340    2.1160    0.0000 C   0  0
    1.7420    2.6610    0.0000 O   0  0
    0.4260    2.5600    0.0000 C   0  0
   -0.3880    2.7530    0.0000 C   0  0
   -1.2090    2.6710    0.0000 C   0  0
   -1.9320    2.2820    0.0000 C   0  0
   -2.5260    1.6880    0.0000 C   0  0
   -3.0930    2.2290    0.0000 O   0  0
   -2.6660    2.9310    0.0000 C   0  0
   -2.9500    0.9900    0.0000 C   0  0
   -3.7390    1.2900    0.0000 O   0  0
   -3.9960    2.0970    0.0000 C   0  0
   -3.7090    2.9040    0.0000 N   0  0
   -4.7710    2.3720    0.0000 O   0  0
   -3.0590    0.1880    0.0000 C   0  0
   -2.8740   -0.5890    0.0000 C   0  0
   -2.5140   -1.3180    0.0000 C   0  0
   -3.2420   -1.7630    0.0000 C   0  0
   -1.8900   -1.8740    0.0000 C   0  0
   -2.4070   -2.5600    0.0000 O   0  0
   -3.8930    0.1220    0.0000 C   0  0
    0.7060    3.3250    0.0000 C   0  0
    1.6460   -0.0660    0.0000 C   0  0
    0.9360   -0.5320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 39  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 43  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 43  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 42  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  2  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 43 44  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03080

> <Synonyms>
17-Dmag

> <Origin>
Drug

> <PreferredName>
17-Dmag

> <Canonical_Smiles>
COC1CC(C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(=C/C=C\C(OC)C(OC(=O)N)\C(=C/C(C)C1O)\C)\C)C2=O

> <MMDid>
37379

> <Molecular_Formula>
C32H48N4O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.347216

$$$$

  SciTegic01210910592D

 42 44  0  0  1  0            999 V2000
   -0.1020   -5.8520    0.0000 C   0  0
   -0.8260   -5.4780    0.0000 O   0  0
   -0.9070   -4.6580    0.0000 C   0  0
   -0.1780   -4.2710    0.0000 C   0  0
   -0.1490   -3.4380    0.0000 C   0  0
    0.7020   -3.4870    0.0000 C   0  0
   -0.8570   -2.9910    0.0000 C   0  0
   -1.5790   -3.4040    0.0000 C   0  0
   -2.3530   -3.1320    0.0000 C   0  0
   -1.6010   -4.2380    0.0000 C   0  0
   -2.2970   -4.6320    0.0000 C   0  0
   -1.0050   -2.1340    0.0000 S   0  0
   -1.8190   -2.0130    0.0000 O   0  0
   -0.2530   -1.8900    0.0000 O   0  0
   -0.8700   -1.2540    0.0000 N   0  0
   -0.1160   -0.8370    0.0000 C   0  0
    0.6450   -1.1970    0.0000 C   0  0
    0.8910   -1.9910    0.0000 C   0  0
    0.3020   -2.5410    0.0000 O   0  0
    1.5620   -2.4590    0.0000 O   0  0
   -0.1100   -0.0130    0.0000 C   0  0
   -0.8480    0.3520    0.0000 O   0  0
    0.6200    0.3710    0.0000 N   0  0
    0.6920    1.2140    0.0000 C   0  0
   -0.1040    1.5320    0.0000 C   0  0
   -0.4020    2.3480    0.0000 C   0  0
    0.3110    2.7360    0.0000 C   0  0
    0.2990    3.5870    0.0000 C   0  0
   -0.3290    3.9990    0.0000 C   0  0
   -1.0730    3.5880    0.0000 C   0  0
   -1.0770    2.7860    0.0000 C   0  0
   -0.1390    4.8490    0.0000 C   0  0
   -0.8540    5.3060    0.0000 N   0  0
    0.5670    5.3380    0.0000 N   0  0
    1.3320    1.7970    0.0000 C   0  0
    1.9680    1.2320    0.0000 O   0  0
    1.4800    2.6670    0.0000 N   0  0
    2.2850    2.9580    0.0000 C   0  0
    2.4120    3.7460    0.0000 C   0  0
    1.8240    4.2790    0.0000 C   0  0
    1.0290    4.0200    0.0000 C   0  0
    0.9270    3.2030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 35  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 32 34  2  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03081

> <Synonyms>
Crc200 (Chiron-Behring)

> <Origin>
Drug

> <PreferredName>
Crc200 (Chiron-Behring)

> <Canonical_Smiles>
COc1cc(C)c(c(C)c1C)S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3

> <MMDid>
37380

> <Molecular_Formula>
C29H39N5O7S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.257021

$$$$

  SciTegic01210910592D

 31 34  0  0  0  0            999 V2000
    4.2410   -2.7410    0.0000 N   0  0
    3.5260   -3.1540    0.0000 C   0  0
    2.8120   -2.7410    0.0000 C   0  0
    2.8120   -1.9160    0.0000 C   0  0
    2.0970   -1.5040    0.0000 C   0  0
    1.3830   -1.9160    0.0000 C   0  0
    0.6680   -1.5040    0.0000 N   0  0
    0.6680   -0.6790    0.0000 C   0  0
    1.3830   -0.2660    0.0000 O   0  0
   -0.0460   -0.2660    0.0000 C   0  0
   -0.0460    0.5590    0.0000 C   0  0
   -0.7610    0.9710    0.0000 C   0  0
   -0.7610    1.7960    0.0000 N   0  0
   -0.0460    2.2090    0.0000 C   0  0
    0.6680    1.7960    0.0000 N   0  0
    1.3830    2.2090    0.0000 C   0  0
    1.3830    3.0340    0.0000 C   0  0
    0.6680    3.4460    0.0000 C   0  0
   -0.0460    3.0340    0.0000 N   0  0
   -1.4750    0.5590    0.0000 C   0  0
   -2.1900    0.9710    0.0000 C   0  0
   -2.9040    0.5590    0.0000 C   0  0
   -2.9040   -0.2660    0.0000 C   0  0
   -2.1900   -0.6790    0.0000 C   0  0
   -1.4750   -0.2660    0.0000 C   0  0
   -0.7610   -0.6790    0.0000 C   0  0
   -3.6180    0.9710    0.0000 C   0  0
   -4.3330    0.5590    0.0000 N   0  0
   -3.6180    1.7960    0.0000 N   0  0
    1.3830   -2.7410    0.0000 C   0  0
    2.0970   -3.1540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 31  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 30  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 26  2  0
 11 12  2  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 22 27  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03082

> <Synonyms>
6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide

> <Origin>
Drug

> <PreferredName>
6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide

> <Canonical_Smiles>
NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(=N)N)cc1

> <MMDid>
37381

> <Molecular_Formula>
C23H21N7O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.180758

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
   -1.0100   -3.1710    0.0000 C   0  0
   -1.2640   -2.3870    0.0000 O   0  0
   -0.7120   -1.7740    0.0000 C   0  0
    0.0940   -1.9450    0.0000 C   0  0
    0.6460   -1.3320    0.0000 C   0  0
    1.4540   -1.5040    0.0000 O   0  0
    1.7080   -2.2880    0.0000 C   0  0
    0.3920   -0.5480    0.0000 C   0  0
    0.9440    0.0660    0.0000 C   0  0
    0.6890    0.8500    0.0000 C   0  0
    1.1740    1.5180    0.0000 C   0  0
    1.9990    1.5180    0.0000 O   0  0
    0.6890    2.1850    0.0000 N   0  0
   -0.0960    1.9300    0.0000 C   0  0
   -0.8100    2.3430    0.0000 C   0  0
   -1.5250    1.9300    0.0000 C   0  0
   -1.5250    1.1050    0.0000 C   0  0
   -0.8100    0.6930    0.0000 C   0  0
   -0.0960    1.1050    0.0000 C   0  0
   -0.4150   -0.3760    0.0000 C   0  0
   -0.6700    0.4090    0.0000 O   0  0
    0.1140    0.6640    0.0000 C   0  0
   -0.9670   -0.9890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 20  2  0
  9 10  2  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03083

> <Synonyms>
IC261

> <Origin>
Drug

> <PreferredName>
IC261

> <Canonical_Smiles>
COc1cc(OC)c(\C=C/2\C(=O)Nc3ccccc23)c(OC)c1

> <MMDid>
37382

> <Molecular_Formula>
C18H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.115759

$$$$

  SciTegic01210910592D

 33 37  0  0  0  0            999 V2000
   -0.5700    2.7610    0.0000 C   0  0
   -0.8250    1.9770    0.0000 C   0  0
   -0.2730    1.3640    0.0000 C   0  0
   -0.5280    0.5790    0.0000 N   0  0
   -1.3120    0.3240    0.0000 C   0  0
   -1.3120   -0.5010    0.0000 N   0  0
   -0.5280   -0.7560    0.0000 C   0  0
   -0.2730   -1.5410    0.0000 C   0  0
   -0.8250   -2.1540    0.0000 C   0  0
   -0.5700   -2.9380    0.0000 C   0  0
    0.2370   -3.1100    0.0000 C   0  0
    0.4920   -3.8940    0.0000 Cl  0  0
    0.7890   -2.4970    0.0000 C   0  0
    1.5960   -2.6680    0.0000 Cl  0  0
    0.5340   -1.7120    0.0000 C   0  0
   -0.0430   -0.0890    0.0000 C   0  0
    0.7820   -0.0890    0.0000 C   0  0
    1.1950   -0.8030    0.0000 C   0  0
    2.0200   -0.8030    0.0000 C   0  0
    2.4320   -0.0890    0.0000 N   0  0
    2.0200    0.6260    0.0000 C   0  0
    2.4320    1.3400    0.0000 N   0  0
    3.2570    1.3400    0.0000 C   0  0
    3.9720    0.9280    0.0000 C   0  0
    3.9720    1.7530    0.0000 C   0  0
    1.1950    0.6260    0.0000 N   0  0
   -1.9800    0.8090    0.0000 C   0  0
   -1.8940    1.6290    0.0000 C   0  0
   -2.5610    2.1140    0.0000 C   0  0
   -3.3150    1.7790    0.0000 N   0  0
   -3.9820    2.2640    0.0000 C   0  0
   -3.4010    0.9580    0.0000 C   0  0
   -2.7340    0.4730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 16  1  0
  5  6  2  0
  5 27  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 17 26  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 24 25  1  0
 27 28  1  0
 27 33  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03084

> <Synonyms>
Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

> <Origin>
Drug

> <PreferredName>
Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

> <Canonical_Smiles>
CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5

> <MMDid>
37383

> <Molecular_Formula>
C25H30Cl2N6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.19089942

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -1.0070   -4.5940    0.0000 C   0  0
   -1.0070   -3.7690    0.0000 C   0  0
   -0.2920   -3.3560    0.0000 C   0  0
   -0.2920   -2.5310    0.0000 C   0  0
   -1.0070   -2.1190    0.0000 C   0  0
   -1.0070   -1.2940    0.0000 N   0  0
   -0.2920   -0.8810    0.0000 N   0  0
   -0.2920   -0.0560    0.0000 C   0  0
   -1.0070    0.3560    0.0000 O   0  0
    0.4220    0.3560    0.0000 C   0  0
    1.1370   -0.0560    0.0000 O   0  0
    0.4220    1.1810    0.0000 C   0  0
   -0.2920    1.5940    0.0000 N   0  0
    1.1370    1.5940    0.0000 C   0  0
    1.1370    2.4190    0.0000 C   0  0
    1.8510    2.8310    0.0000 C   0  0
    1.8510    3.6560    0.0000 C   0  0
    1.1370    4.0690    0.0000 C   0  0
    0.4220    3.6560    0.0000 C   0  0
    0.4220    2.8310    0.0000 C   0  0
   -1.7210   -2.5310    0.0000 C   0  0
   -1.7210   -3.3560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 22  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 21  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03086

> <Synonyms>
N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide

> <Origin>
Drug

> <PreferredName>
N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide

> <Canonical_Smiles>
Cc1ccc(NNC(=O)C(O)C(N)CC2CCCCC2)cc1

> <MMDid>
37384

> <Molecular_Formula>
C17H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.210327

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   -1.9560   -0.1500    0.0000 C   0  0
   -1.1580   -0.3570    0.0000 C   0  0
   -0.5800    0.2320    0.0000 C   0  0
   -0.8000    1.0270    0.0000 C   0  0
    0.2190    0.0250    0.0000 C   0  0
    0.5220   -0.7420    0.0000 S   0  0
    1.3450   -0.6920    0.0000 C   0  0
    1.5520    0.1070    0.0000 C   0  0
    0.8560    0.5500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03087

> <Synonyms>
2-(Sec-Butyl)Thiazole

> <Origin>
Drug

> <PreferredName>
2-(Sec-Butyl)Thiazole

> <Canonical_Smiles>
CCC(C)c1nccs1

> <MMDid>
37385

> <Molecular_Formula>
C7H11NS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
141.06122

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 N   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  5
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7  9  2  0
M  CHG  1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03089

> <Synonyms>
L-Iso-Aspartate

> <Origin>
Drug

> <PreferredName>
L-Iso-Aspartate

> <Canonical_Smiles>
NC(CC(=O)O)C(=O)[O-]

> <MMDid>
37386

> <Molecular_Formula>
C4H6NO4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
132.029135

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    0.8240   -2.7610    0.0000 C   0  0
    0.8240   -1.9360    0.0000 C   0  0
    0.1100   -1.5230    0.0000 N   0  0
    0.1100   -0.6980    0.0000 C   0  0
   -0.6050   -0.2860    0.0000 C   0  0
   -0.6050    0.5390    0.0000 C   0  0
    0.1100    0.9520    0.0000 C   0  0
    0.1100    1.7770    0.0000 C   0  0
   -0.6050    2.1890    0.0000 C   0  0
   -1.3190    1.7770    0.0000 C   0  0
   -1.3190    0.9520    0.0000 C   0  0
    0.8240   -0.2860    0.0000 C   0  0
    1.5390   -0.6980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03090

> <Synonyms>
Ethylaminobenzylmethylcarbonyl Group

> <Origin>
Drug

> <PreferredName>
Ethylaminobenzylmethylcarbonyl Group

> <Canonical_Smiles>
CCNC(Cc1ccccc1)C=O

> <MMDid>
37387

> <Molecular_Formula>
C11H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.115364

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.7740   -1.9590    0.0000 O   0  0
    0.0600   -1.5470    0.0000 C   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 C   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 O   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 O   0  0
   -0.6550    0.5160    0.0000 C   0  0
   -1.3690    0.9280    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03092

> <Synonyms>
5-Hydroxymethyl-Chonduritol

> <Origin>
Drug

> <PreferredName>
5-Hydroxymethyl-Chonduritol

> <Canonical_Smiles>
OCC1=CC(O)C(O)C(O)C1O

> <MMDid>
37388

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    3.7560    1.3910    0.0000 C   0  0
    3.3430    0.6770    0.0000 O   0  0
    2.5180    0.6770    0.0000 C   0  0
    2.1060    1.3910    0.0000 C   0  0
    1.2800    1.3910    0.0000 C   0  0
    0.8680    0.6770    0.0000 C   0  0
    0.0430    0.6770    0.0000 O   0  0
   -0.3700    1.3910    0.0000 C   0  0
    1.2800   -0.0380    0.0000 C   0  0
    0.8680   -0.7520    0.0000 C   0  0
    0.0430   -0.7520    0.0000 C   0  0
   -0.4420   -0.0840    0.0000 N   0  0
   -1.2260   -0.3400    0.0000 C   0  0
   -1.9410    0.0730    0.0000 C   0  0
   -1.9410    0.8980    0.0000 N   0  0
   -2.6560   -0.3400    0.0000 N   0  0
   -2.6560   -1.1640    0.0000 C   0  0
   -3.3700   -1.5770    0.0000 F   0  0
   -1.9410   -1.5770    0.0000 N   0  0
   -1.2260   -1.1640    0.0000 C   0  0
   -0.4420   -1.4190    0.0000 N   0  0
    2.1060   -0.0380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  7  8  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03093

> <Synonyms>
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

> <Canonical_Smiles>
COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3[nH]2)c1

> <MMDid>
37389

> <Molecular_Formula>
C14H14FN5O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.1131532

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -0.3900   -1.8210    0.0000 C   0  0
    0.3480   -1.4530    0.0000 C   0  0
    1.0360   -1.9090    0.0000 N   0  0
    0.3980   -0.6300    0.0000 C   0  0
    1.0940   -0.1860    0.0000 N   0  0
    0.8880    0.6120    0.0000 C   0  0
    1.4130    1.2490    0.0000 C   0  0
    2.2260    1.1120    0.0000 N   0  0
    0.0640    0.6630    0.0000 C   0  0
   -0.3790    1.3590    0.0000 O   0  0
   -0.2380   -0.1050    0.0000 N   0  0
   -1.0370   -0.3110    0.0000 C   0  0
   -1.6150    0.2770    0.0000 C   0  0
   -1.3940    1.0720    0.0000 O   0  0
   -2.4140    0.0710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03094

> <Synonyms>
3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On

> <Origin>
Drug

> <PreferredName>
3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On

> <Canonical_Smiles>
CC(N)C1NC(CN)C(=O)N1CC(=O)O

> <MMDid>
37390

> <Molecular_Formula>
C8H16N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.122241

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.5560   -2.1540    0.0000 N   0  0
    0.5560   -1.3290    0.0000 C   0  0
   -0.1590   -0.9170    0.0000 C   0  0
   -0.1590   -0.0920    0.0000 N   0  0
    0.5560    0.3210    0.0000 C   0  0
    0.5560    1.1460    0.0000 C   0  0
   -0.1590    1.5580    0.0000 O   0  0
   -0.8730    1.1460    0.0000 C   0  0
   -0.8730    0.3210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03096

> <Synonyms>
N-Aminoethylmorpholine

> <Origin>
Drug

> <PreferredName>
N-Aminoethylmorpholine

> <Canonical_Smiles>
NCCN1CCOCC1

> <MMDid>
37391

> <Molecular_Formula>
C6H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.110613

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   -2.3080   -1.5380    0.0000 C   0  0
   -1.5020   -1.3670    0.0000 C   0  0
   -0.9500   -1.9800    0.0000 N   0  0
   -0.1420   -1.8080    0.0000 C   0  0
    0.1120   -1.0240    0.0000 C   0  0
    0.9190   -0.8520    0.0000 C   0  0
    1.4720   -1.4650    0.0000 O   0  0
    2.2780   -1.2940    0.0000 P   0  0
    2.1070   -0.4870    0.0000 O   0  0
    2.4500   -2.1010    0.0000 O   0  0
    3.0850   -1.1220    0.0000 O   0  0
   -0.4400   -0.4100    0.0000 C   0  0
   -0.1850    0.3740    0.0000 C   0  0
   -0.7370    0.9870    0.0000 N   0  0
   -0.4820    1.7720    0.0000 C   0  0
    0.3030    2.0270    0.0000 C   0  0
    0.3030    2.8520    0.0000 O   0  0
   -0.4820    3.1070    0.0000 N   0  0
   -0.9670    2.4390    0.0000 C   0  0
   -1.7920    2.4390    0.0000 O   0  0
   -1.2470   -0.5820    0.0000 C   0  0
   -1.7990    0.0310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03097

> <Synonyms>
Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole

> <Origin>
Drug

> <PreferredName>
Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNc2conc2O)c1O

> <MMDid>
37392

> <Molecular_Formula>
C11H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.056939

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 Se  0  0
    0.1190    0.3440    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 O   0  5
   -1.3100    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03098

> <Synonyms>
[Methylseleno]Acetate

> <Origin>
Drug

> <PreferredName>
[Methylseleno]Acetate

> <Canonical_Smiles>
C[Se]CC(=O)[O-]

> <MMDid>
37393

> <Molecular_Formula>
C3H5O2Se

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
146.9508826

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.2980   -1.3410    0.0000 N   0  0
   -0.2980   -0.5160    0.0000 C   0  0
    0.4170   -0.1030    0.0000 C   0  0
    0.4170    0.7220    0.0000 N   0  0
   -0.2980    1.1340    0.0000 C   0  0
   -0.2980    1.9590    0.0000 O   0  0
   -1.0120    0.7220    0.0000 N   0  0
   -1.0120   -0.1030    0.0000 C   0  0
   -1.7270   -0.5160    0.0000 O   0  0
    1.1310   -0.5160    0.0000 N   0  3
    1.1310   -1.3410    0.0000 O   0  5
    1.8460   -0.1030    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03099

> <Synonyms>
5-Amino 6-Nitro Uracil

> <Origin>
Drug

> <PreferredName>
5-Amino 6-Nitro Uracil

> <Canonical_Smiles>
NC1=C(NC(=O)NC1=O)[N+](=O)[O-]

> <MMDid>
37394

> <Molecular_Formula>
C4H4N4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.023256

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    1.4270   -1.4090    0.0000 O   0  5
    1.4270   -0.5840    0.0000 N   0  3
    2.1420   -0.1720    0.0000 O   0  0
    0.7130   -0.1720    0.0000 C   0  0
    0.7130    0.6530    0.0000 C   0  0
   -0.0020    1.0660    0.0000 C   0  0
   -0.7160    0.6530    0.0000 C   0  0
   -1.5010    0.9080    0.0000 C   0  0
   -1.9860    0.2410    0.0000 N   0  0
   -1.5010   -0.4270    0.0000 N   0  0
   -0.7160   -0.1720    0.0000 C   0  0
   -0.0020   -0.5840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03100

> <Synonyms>
6-Nitroindazole

> <Origin>
Drug

> <PreferredName>
6-Nitroindazole

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2cn[nH]c2c1

> <MMDid>
37395

> <Molecular_Formula>
C7H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.038177

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    2.6640    0.0470    0.0000 O   0  0
    2.2520    0.7620    0.0000 C   0  0
    2.6640    1.4760    0.0000 O   0  0
    1.4270    0.7620    0.0000 C   0  0
    1.0140    1.4760    0.0000 O   0  0
    1.0140    0.0470    0.0000 N   0  0
    0.1890    0.0470    0.0000 C   0  0
   -0.2960    0.7150    0.0000 S   0  0
   -1.0800    0.4600    0.0000 C   0  0
   -1.7950    0.8720    0.0000 C   0  0
   -2.5090    0.4600    0.0000 O   0  0
   -2.5090   -0.3650    0.0000 C   0  0
   -1.7950   -0.7780    0.0000 C   0  0
   -1.0800   -0.3650    0.0000 C   0  0
   -0.2960   -0.6200    0.0000 C   0  0
   -0.0410   -1.4050    0.0000 C   0  0
    0.7660   -1.5760    0.0000 O   0  0
   -0.5930   -2.0180    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03102

> <Synonyms>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1sc2COCCc2c1C(=O)O

> <MMDid>
37396

> <Molecular_Formula>
C10H9NO6S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.01506

$$$$

  SciTegic01210910592D

 42 45  0  0  1  0            999 V2000
   -0.7210    3.4420    0.0000 C   0  0
   -0.3090    2.7280    0.0000 C   0  0
    0.4060    3.1400    0.0000 O   0  0
   -0.3090    1.9020    0.0000 N   0  0
   -1.0230    1.4900    0.0000 C   0  0
   -1.7380    1.9020    0.0000 C   0  0
   -1.7380    2.7280    0.0000 C   0  0
   -1.0230    3.1400    0.0000 C   0  0
   -1.0230    3.9650    0.0000 C   0  0
   -1.7380    4.3780    0.0000 C   0  0
   -1.7380    5.2020    0.0000 C   0  0
   -1.0230    5.6150    0.0000 C   0  0
   -0.3090    5.2020    0.0000 O   0  0
   -1.0230    6.4400    0.0000 O   0  0
   -2.4520    3.9650    0.0000 C   0  0
   -3.1670    4.3780    0.0000 C   0  0
   -3.1670    5.2020    0.0000 O   0  0
   -2.4520    3.1400    0.0000 C   0  0
   -1.0230    0.6650    0.0000 C   0  0
   -1.7380    0.2520    0.0000 O   0  0
   -0.3090    0.2520    0.0000 N   0  0
   -0.3090   -0.5720    0.0000 C   0  0
   -1.0520   -0.9300    0.0000 C   0  0
   -1.2360   -1.7350    0.0000 C   0  0
   -0.7210   -2.3800    0.0000 C   0  0
    0.1040   -2.3800    0.0000 C   0  0
    0.6180   -1.7350    0.0000 N   0  0
    1.4220   -1.9180    0.0000 C   0  0
    1.6650   -2.7070    0.0000 C   0  0
    1.1040   -3.3120    0.0000 C   0  0
    1.3480   -4.1000    0.0000 C   0  0
    2.1520   -4.2830    0.0000 C   0  0
    2.7130   -3.6790    0.0000 C   0  0
    2.4700   -2.8900    0.0000 C   0  0
    2.3950   -5.0720    0.0000 C   0  0
    1.8340   -5.6760    0.0000 C   0  0
    2.0770   -6.4650    0.0000 C   0  0
    2.8810   -6.6480    0.0000 C   0  0
    3.4420   -6.0440    0.0000 C   0  0
    3.1990   -5.2550    0.0000 C   0  0
    0.4340   -0.9300    0.0000 C   0  0
    1.0790   -0.4160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5 19  1  0
  6  7  1  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 18  1  0
 16 17  2  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 41  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 41  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 35 40  2  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03104

> <Synonyms>
RU82129

> <Origin>
Drug

> <PreferredName>
RU82129

> <Canonical_Smiles>
CC(=O)N\C(=C/c1ccc(CC(=O)O)c(C=O)c1)\C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
37397

> <Molecular_Formula>
C33H33N3O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.236937

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4760   -1.0080    0.0000 N   0  0
   -0.4760   -0.1830    0.0000 C   0  0
    0.2380    0.2290    0.0000 C   0  0
    0.9530   -0.1830    0.0000 C   0  0
    1.6670    0.2290    0.0000 C   0  0
    2.3820   -0.1830    0.0000 O   0  0
   -1.1910    0.2290    0.0000 C   0  0
   -1.1910    1.0540    0.0000 O   0  0
   -1.9050   -0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03105

> <Synonyms>
5-Hydroxy Norvaline

> <Origin>
Drug

> <PreferredName>
5-Hydroxy Norvaline

> <Canonical_Smiles>
NC(CCCO)C(=O)O

> <MMDid>
37398

> <Molecular_Formula>
C5H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.073894

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    3.2470   -1.6160    0.0000 O   0  0
    2.6950   -2.2300    0.0000 C   0  0
    2.9500   -3.0140    0.0000 O   0  0
    1.8880   -2.0580    0.0000 C   0  0
    1.6330   -1.2730    0.0000 C   0  0
    0.8260   -1.1020    0.0000 C   0  0
    0.5710   -0.3170    0.0000 C   0  0
   -0.2360   -0.1460    0.0000 C   0  0
   -0.4910    0.6390    0.0000 C   0  0
   -0.0060    1.3060    0.0000 S   0  0
   -0.4910    1.9740    0.0000 C   0  0
   -1.2760    1.7190    0.0000 C   0  0
   -2.0600    1.9740    0.0000 N   0  0
   -2.5450    1.3060    0.0000 C   0  0
   -3.3700    1.3060    0.0000 O   0  0
   -2.0600    0.6390    0.0000 N   0  0
   -1.2760    0.8940    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03112

> <Synonyms>
6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid

> <Origin>
Drug

> <PreferredName>
6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid

> <Canonical_Smiles>
OC(=O)CCCCCC1SCC2NC(=O)NC12

> <MMDid>
37399

> <Molecular_Formula>
C11H18N2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.103814

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -1.1790   -1.1470    0.0000 O   0  0
   -1.0840   -0.3280    0.0000 C   0  0
   -1.7460    0.1640    0.0000 O   0  0
   -0.3270    0.0000    0.0000 C   0  0
   -0.2320    0.8200    0.0000 C   0  0
   -0.8950    1.3110    0.0000 F   0  0
    0.3360   -0.4920    0.0000 O   0  0
    1.0930   -0.1640    0.0000 P   0  0
    0.7650    0.5930    0.0000 O   0  0
    1.4200   -0.9210    0.0000 O   0  0
    1.8500    0.1640    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03113

> <Synonyms>
3-Fluoro-2-(Phosphonooxy)Propanoic Acid

> <Origin>
Drug

> <PreferredName>
3-Fluoro-2-(Phosphonooxy)Propanoic Acid

> <Canonical_Smiles>
OC(=O)C(CF)OP(=O)(O)O

> <MMDid>
37400

> <Molecular_Formula>
C3H6FO6P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.9886052

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    1.5040   -0.1440    0.0000 O   0  0
    0.6790   -0.1440    0.0000 P   0  0
   -0.1460   -0.1440    0.0000 O   0  0
    0.6790    0.6810    0.0000 O   0  0
   -0.0360    1.0930    0.0000 C   0  0
   -0.0360    1.9180    0.0000 C   0  0
    0.6790    2.3310    0.0000 C   0  0
    0.6790    3.1560    0.0000 C   0  0
   -0.0360    3.5680    0.0000 C   0  0
   -0.7500    3.1560    0.0000 C   0  0
   -0.7500    2.3310    0.0000 C   0  0
    0.6790   -0.9690    0.0000 O   0  0
   -0.0360   -1.3820    0.0000 C   0  0
   -0.7500   -0.9690    0.0000 C   0  0
   -1.4650   -1.3820    0.0000 C   0  0
   -1.4650   -2.2070    0.0000 C   0  0
   -0.7500   -2.6190    0.0000 C   0  0
   -0.0360   -2.2070    0.0000 C   0  0
    0.6790   -2.6190    0.0000 C   0  0
    0.6790   -3.4440    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2 12  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03114

> <Synonyms>
PAS219

> <Origin>
Drug

> <PreferredName>
PAS219

> <Canonical_Smiles>
OP(=O)(OCC1CCCCC1)Oc2ccccc2C=O

> <MMDid>
37401

> <Molecular_Formula>
C14H19O5P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.097012

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    2.7780   -4.2930    0.0000 O   0  0
    2.7780   -3.4680    0.0000 C   0  0
    2.0640   -3.0560    0.0000 C   0  0
    1.3500   -3.4680    0.0000 O   0  0
    2.0640   -2.2310    0.0000 C   0  0
    1.3500   -1.8180    0.0000 O   0  0
    1.3500   -0.9930    0.0000 N   0  0
    0.6350   -0.5810    0.0000 C   0  0
   -0.0790   -0.9930    0.0000 O   0  0
    0.6350    0.2440    0.0000 C   0  0
    1.3500    0.6570    0.0000 C   0  0
    1.3500    1.4820    0.0000 C   0  0
    2.0640    1.8940    0.0000 Br  0  0
    0.6350    1.8940    0.0000 C   0  0
    0.6350    2.7190    0.0000 F   0  0
   -0.0790    1.4820    0.0000 C   0  0
   -0.7940    1.8940    0.0000 F   0  0
   -0.0790    0.6570    0.0000 C   0  0
   -0.7940    0.2440    0.0000 N   0  0
   -1.5080    0.6570    0.0000 C   0  0
   -1.5080    1.4820    0.0000 C   0  0
   -2.2230    1.8940    0.0000 C   0  0
   -2.9370    1.4820    0.0000 C   0  0
   -3.6520    1.8940    0.0000 I   0  0
   -2.9370    0.6570    0.0000 C   0  0
   -2.2230    0.2440    0.0000 C   0  0
   -2.2230   -0.5810    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 18  2  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03115

> <Synonyms>
5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide

> <Origin>
Drug

> <PreferredName>
5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide

> <Canonical_Smiles>
OCC(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F

> <MMDid>
37402

> <Molecular_Formula>
C16H13BrF3IN2O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.9055482

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
    0.9160   -0.5630    0.0000 C   0  0
    0.5030   -1.2780    0.0000 C   0  0
   -0.2110   -0.8650    0.0000 O   0  0
   -0.2110   -0.0400    0.0000 C   0  0
    0.5030    0.3720    0.0000 C   0  0
    0.5030    1.1970    0.0000 C   0  0
   -0.2110    1.6100    0.0000 C   0  0
   -0.9260    1.1970    0.0000 C   0  0
   -1.6400    1.6100    0.0000 O   0  0
   -1.6400    2.4350    0.0000 P   0  0
   -2.4650    2.4350    0.0000 O   0  0
   -0.8150    2.4350    0.0000 O   0  0
   -1.6400    3.2600    0.0000 O   0  0
   -0.9260    0.3720    0.0000 C   0  0
   -1.6400   -0.0400    0.0000 O   0  0
    1.2180    1.6100    0.0000 C   0  0
    1.2180    2.4350    0.0000 O   0  0
    1.9320    1.1970    0.0000 O   0  0
    1.2180   -1.6900    0.0000 O   0  0
    1.2180   -2.5150    0.0000 P   0  0
    2.0430   -2.5150    0.0000 O   0  0
    0.3930   -2.5150    0.0000 O   0  0
    1.2180   -3.3400    0.0000 O   0  0
    0.0910   -1.9920    0.0000 C   0  0
    0.0910   -2.8170    0.0000 O   0  0
   -0.7340   -1.9920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  2 24  1  0
  3  4  1  0
  4  5  1  0
  4 14  1  0
  5  6  1  0
  6  7  2  0
  6 16  1  0
  7  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03116

> <Synonyms>
5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate

> <Origin>
Drug

> <PreferredName>
5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate

> <Canonical_Smiles>
CC(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(OP(=O)(O)O)C(=O)O

> <MMDid>
37403

> <Molecular_Formula>
C10H16O14P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.001534

$$$$

  SciTegic01210910592D

 54 56  0  0  1  0            999 V2000
   -3.4320   -7.4020    0.0000 C   0  0
   -2.7640   -7.8870    0.0000 C   0  0
   -2.0100   -7.5510    0.0000 C   0  0
   -1.9240   -6.7310    0.0000 S   0  0
   -1.1700   -6.3950    0.0000 C   0  0
   -1.0840   -5.5750    0.0000 C   0  0
   -0.3310   -5.2390    0.0000 N   0  0
   -0.2440   -4.4190    0.0000 C   0  0
   -0.9120   -3.9340    0.0000 O   0  0
    0.5090   -4.0830    0.0000 C   0  0
    0.5960   -3.2630    0.0000 C   0  0
    1.3490   -2.9270    0.0000 N   0  0
    1.4360   -2.1070    0.0000 C   0  0
    0.7680   -1.6220    0.0000 O   0  0
    2.1890   -1.7710    0.0000 C   0  0
    2.8570   -2.2560    0.0000 O   0  0
    2.2750   -0.9510    0.0000 C   0  0
    3.0960   -1.0370    0.0000 C   0  0
    1.4550   -0.8640    0.0000 C   0  0
    2.3620   -0.1300    0.0000 C   0  0
    3.1150    0.2050    0.0000 O   0  0
    3.2020    1.0260    0.0000 P   0  0
    4.0220    0.9400    0.0000 O   0  0
    2.3810    1.1120    0.0000 O   0  0
    3.2880    1.8460    0.0000 O   0  0
    2.6200    2.3310    0.0000 P   0  0
    3.1050    2.9990    0.0000 O   0  0
    2.1350    1.6640    0.0000 O   0  0
    1.9530    2.8160    0.0000 O   0  0
    1.1990    2.4810    0.0000 C   0  0
    0.5320    2.9660    0.0000 C   0  0
    0.5320    3.7910    0.0000 O   0  0
   -0.2530    4.0450    0.0000 C   0  0
   -0.7380    3.3780    0.0000 C   0  0
   -1.5630    3.3780    0.0000 O   0  0
   -0.2530    2.7110    0.0000 C   0  0
   -0.5080    1.9260    0.0000 O   0  0
   -1.3150    1.7540    0.0000 P   0  0
   -1.1430    0.9480    0.0000 O   0  0
   -1.4860    2.5610    0.0000 O   0  0
   -2.1220    1.5830    0.0000 O   0  0
   -0.5080    4.8300    0.0000 N   0  0
   -0.0230    5.4980    0.0000 C   0  0
   -0.5080    6.1650    0.0000 N   0  0
   -1.2920    5.9100    0.0000 C   0  0
   -2.0070    6.3230    0.0000 C   0  0
   -2.0070    7.1480    0.0000 N   0  0
   -2.7210    5.9100    0.0000 N   0  0
   -2.7210    5.0850    0.0000 C   0  0
   -2.0070    4.6730    0.0000 N   0  0
   -1.2920    5.0850    0.0000 C   0  0
   -2.8500   -8.7070    0.0000 C   0  0
   -2.1830   -9.1920    0.0000 O   0  0
   -3.6040   -9.0430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 52  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 33 42  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  2  0
 42 43  1  0
 42 51  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 51  2  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 52 53  1  0
 52 54  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03117

> <Synonyms>
2-Carboxypropyl-Coenzyme A

> <Origin>
Drug

> <PreferredName>
2-Carboxypropyl-Coenzyme A

> <Canonical_Smiles>
CC(CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
37404

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    2.0000   -0.4950    0.0000 Cl  0  0
    5.1870    1.0040    0.0000 O   0  0
    6.4760    2.1610    0.0000 O   0  0
    5.5440   -2.3000    0.0000 N   0  0
    8.5310    2.5360    0.0000 N   0  0
    8.8650    0.9520    0.0000 N   0  0
    9.5250    2.4290    0.0000 N   0  0
    9.7320    1.4510    0.0000 N   0  0
    4.5980   -0.9950    0.0000 C   0  0
    4.5980   -1.9950    0.0000 C   0  0
    5.5440   -0.6910    0.0000 C   0  0
    6.1280   -1.4950    0.0000 C   0  0
    3.7320   -0.4950    0.0000 C   0  0
    3.7320   -2.4950    0.0000 C   0  0
    5.8550    0.2600    0.0000 C   0  0
    2.8660   -0.9950    0.0000 C   0  0
    2.8660   -1.9950    0.0000 C   0  0
    6.8340    0.4660    0.0000 C   0  0
    7.1440    1.4170    0.0000 C   0  0
    8.1230    1.6230    0.0000 C   0  0
  1 16  1  0
  2 15  1  0
  3 19  2  0
  4 10  1  0
  4 12  1  0
  5  7  1  0
  5 20  2  0
  6  8  2  0
  6 20  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
  9 13  1  0
 10 14  1  0
 11 12  2  0
 11 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  2  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03118

> <Synonyms>
1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone

> <Origin>
Drug

> <PreferredName>
1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone

> <Canonical_Smiles>
O\C(=C/C(=O)c1nn[nH]n1)\c2c[nH]c3ccc(Cl)cc23

> <MMDid>
37405

> <Molecular_Formula>
C12H8ClN5O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.03665271

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    1.4290    0.1650    0.0000 C   0  0
    0.7140   -0.2480    0.0000 C   0  0
    0.0000    0.1650    0.0000 C   0  0
   -0.7140   -0.2480    0.0000 C   0  0
   -1.4290    0.1650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03119

> <Synonyms>
Pentane

> <Origin>
Drug

> <PreferredName>
Pentane

> <Canonical_Smiles>
CCCCC

> <MMDid>
37406

> <Molecular_Formula>
C5H12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
72.0939

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    3.0180   -0.8380    0.0000 C   0  0
    2.3040   -1.2510    0.0000 O   0  0
    1.5890   -0.8380    0.0000 C   0  0
    1.5890   -0.0130    0.0000 C   0  0
    0.8750    0.3990    0.0000 C   0  0
    0.1600   -0.0130    0.0000 C   0  0
   -0.6240    0.2420    0.0000 N   0  0
   -0.8790    1.0260    0.0000 C   0  0
   -0.3270    1.6400    0.0000 C   0  0
    0.4800    1.4680    0.0000 C   0  0
    1.0320    2.0810    0.0000 C   0  0
    0.7770    2.8660    0.0000 C   0  0
   -0.0300    3.0370    0.0000 C   0  0
   -0.5820    2.4240    0.0000 C   0  0
   -1.1090   -0.4260    0.0000 C   0  0
   -1.9340   -0.4260    0.0000 C   0  0
   -0.6240   -1.0930    0.0000 C   0  0
   -0.8790   -1.8780    0.0000 C   0  0
   -1.6860   -2.0490    0.0000 C   0  0
   -2.2380   -1.4360    0.0000 O   0  0
   -1.9410   -2.8340    0.0000 O   0  0
    0.1600   -0.8380    0.0000 C   0  0
    0.8750   -1.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 23  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 22  2  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03121

> <Synonyms>
1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid

> <Origin>
Drug

> <PreferredName>
1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc3ccccc3

> <MMDid>
37407

> <Molecular_Formula>
C19H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.136494

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
   -1.0490   -3.7250    0.0000 C   0  0
   -0.3350   -4.1380    0.0000 C   0  0
   -0.3350   -4.9630    0.0000 O   0  0
    0.3800   -3.7250    0.0000 C   0  0
    1.0940   -4.1380    0.0000 C   0  0
    1.0940   -4.9630    0.0000 C   0  0
    0.3800   -5.3750    0.0000 O   0  0
    1.8080   -5.3750    0.0000 O   0  0
    0.3800   -2.9000    0.0000 N   0  0
   -0.3350   -2.4880    0.0000 C   0  0
   -1.0490   -2.9000    0.0000 O   0  0
   -0.3350   -1.6630    0.0000 C   0  0
    0.3800   -1.2500    0.0000 C   0  0
    0.3800   -0.4250    0.0000 C   0  0
   -0.3350   -0.0130    0.0000 C   0  0
   -0.3350    0.8120    0.0000 C   0  0
    0.3800    1.2250    0.0000 N   0  0
    0.3800    2.0500    0.0000 S   0  0
   -0.4450    2.0500    0.0000 O   0  0
    1.2050    2.0500    0.0000 O   0  0
    0.3800    2.8750    0.0000 C   0  0
    1.0940    3.2870    0.0000 C   0  0
    1.0940    4.1120    0.0000 C   0  0
    0.3800    4.5250    0.0000 C   0  0
    0.3800    5.3500    0.0000 O   0  0
   -0.3350    4.1120    0.0000 C   0  0
   -0.3350    3.2870    0.0000 C   0  0
   -1.0490    4.5250    0.0000 C   0  0
   -1.7640    4.1120    0.0000 O   0  0
   -1.0490    5.3500    0.0000 O   0  0
   -1.0490   -0.4250    0.0000 C   0  0
   -1.0490   -1.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 32  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 31  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03124

> <Synonyms>
5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid

> <Canonical_Smiles>
CC(=O)C(CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(=O)O)cc1

> <MMDid>
37408

> <Molecular_Formula>
C20H20N2O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.088954

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   -0.2380   -2.0230    0.0000 C   0  0
   -0.9530   -1.6110    0.0000 O   0  0
   -0.9530   -0.7860    0.0000 C   0  0
   -0.2380   -0.3730    0.0000 C   0  0
   -0.2380    0.4520    0.0000 C   0  0
    0.4760    0.8640    0.0000 C   0  0
    1.1910    0.4520    0.0000 C   0  0
    1.1910   -0.3730    0.0000 C   0  0
    1.9050   -0.7860    0.0000 N   0  3
    2.6200   -0.3730    0.0000 C   0  0
    3.3340   -0.7860    0.0000 N   0  0
    2.6200    0.4520    0.0000 N   0  0
    1.9050    0.8640    0.0000 C   0  0
    1.9050    1.6890    0.0000 N   0  0
   -0.9530    0.8640    0.0000 C   0  0
   -1.6670    0.4520    0.0000 C   0  0
   -2.3820    0.8640    0.0000 O   0  0
   -2.3820    1.6890    0.0000 C   0  0
   -1.6670   -0.3730    0.0000 C   0  0
   -2.3820   -0.7860    0.0000 O   0  0
   -3.0960   -0.3730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 19  2  0
  4  5  2  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03125

> <Synonyms>
2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium

> <Canonical_Smiles>
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC

> <MMDid>
37409

> <Molecular_Formula>
C14H19N4O3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
291.146265

$$$$

  SciTegic01210910592D

 36 39  0  0  1  0            999 V2000
    1.8760   -2.4710    0.0000 C   0  0
    1.9630   -1.6500    0.0000 N   0  0
    2.7160   -1.3150    0.0000 C   0  0
    3.3840   -1.8000    0.0000 C   0  0
    4.1380   -1.4640    0.0000 C   0  0
    4.2240   -0.6440    0.0000 C   0  0
    3.5560   -0.1590    0.0000 C   0  0
    2.8030   -0.4940    0.0000 C   0  0
    2.1350   -0.0090    0.0000 C   0  0
    2.2220    0.8110    0.0000 O   0  0
    1.3820   -0.3450    0.0000 O   0  0
    0.7140    0.1400    0.0000 C   0  0
    0.7140    0.9650    0.0000 C   0  0
   -0.0700    1.2200    0.0000 C   0  0
   -0.5550    0.5530    0.0000 O   0  0
   -0.0700   -0.1150    0.0000 C   0  0
   -0.3260   -0.8990    0.0000 C   0  0
   -1.1320   -1.0710    0.0000 O   0  0
   -1.3870   -1.8560    0.0000 P   0  0
   -0.6030   -2.1100    0.0000 O   0  0
   -2.1720   -1.6010    0.0000 O   0  0
   -1.6420   -2.6400    0.0000 O   0  0
   -2.4490   -2.8120    0.0000 P   0  0
   -2.2780   -3.6190    0.0000 O   0  0
   -2.6210   -2.0050    0.0000 O   0  0
   -3.2560   -2.9830    0.0000 O   0  0
   -0.3260    2.0050    0.0000 N   0  0
    0.1600    2.6720    0.0000 C   0  0
   -0.3260    3.3400    0.0000 N   0  0
   -1.1100    3.0850    0.0000 C   0  0
   -1.8250    3.4970    0.0000 C   0  0
   -1.8250    4.3220    0.0000 N   0  0
   -2.5390    3.0850    0.0000 N   0  0
   -2.5390    2.2600    0.0000 C   0  0
   -1.8250    1.8470    0.0000 N   0  0
   -1.1100    2.2600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 14 27  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 27 28  1  0
 27 36  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 36  2  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03126

> <Synonyms>
Mant-Adp

> <Origin>
Drug

> <PreferredName>
Mant-Adp

> <Canonical_Smiles>
CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c(N)ncnc34

> <MMDid>
37410

> <Molecular_Formula>
C18H22N6O10P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.087268

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   -0.7140   -1.4210    0.0000 N   0  0
    0.0000   -1.0080    0.0000 C   0  0
    0.7140   -1.4210    0.0000 N   0  3
    0.0000   -0.1830    0.0000 C   0  0
    0.7140    0.2290    0.0000 C   0  0
    0.7140    1.0540    0.0000 C   0  0
    0.0000    1.4670    0.0000 C   0  0
   -0.7140    1.0540    0.0000 C   0  0
   -0.7140    0.2290    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03127

> <Synonyms>
Benzamidine

> <Origin>
Drug

> <PreferredName>
Benzamidine

> <Canonical_Smiles>
NC(=[NH2+])c1ccccc1

> <MMDid>
37411

> <Molecular_Formula>
C7H9N2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
121.077122

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
   -2.5260   -1.1040    0.0000 N   0  0
   -2.6370   -0.2870    0.0000 C   0  0
   -3.4010    0.0260    0.0000 N   0  3
   -1.9850    0.2180    0.0000 N   0  0
   -1.2220   -0.0940    0.0000 C   0  0
   -0.5690    0.4110    0.0000 C   0  0
    0.1940    0.0990    0.0000 C   0  0
    0.8470    0.6040    0.0000 O   0  0
    1.6100    0.2910    0.0000 B   0  0
    1.8060   -0.5100    0.0000 O   0  0
    2.6290   -0.5710    0.0000 C   0  0
    2.9420    0.1920    0.0000 C   0  0
    2.3120    0.7250    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03129

> <Synonyms>
[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine

> <Origin>
Drug

> <PreferredName>
[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine

> <Canonical_Smiles>
NC(=[NH2+])NCCCOB1OCCO1

> <MMDid>
37412

> <Molecular_Formula>
C6H15BN3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
187.124828

$$$$

  SciTegic01210910592D

 33 33  0  0  1  0            999 V2000
    0.7140   -4.6880    0.0000 N   0  0
    1.4290   -4.2750    0.0000 C   0  0
    1.4290   -3.4500    0.0000 C   0  0
    0.7140   -3.0380    0.0000 C   0  0
    0.7140   -2.2120    0.0000 C   0  0
    1.4290   -1.8000    0.0000 O   0  0
    0.0000   -1.8000    0.0000 N   0  0
    0.0000   -0.9750    0.0000 C   0  0
   -0.7140   -0.5620    0.0000 C   0  0
   -0.7140    0.2620    0.0000 S   0  0
   -1.4290    0.6750    0.0000 C   0  0
   -2.1430    0.2620    0.0000 O   0  0
   -1.4290    1.5000    0.0000 O   0  0
   -2.1430    1.9120    0.0000 C   0  0
   -2.1430    2.7380    0.0000 C   0  0
   -1.4290    3.1500    0.0000 C   0  0
   -1.4290    3.9750    0.0000 C   0  0
   -2.1430    4.3880    0.0000 C   0  0
   -2.8580    3.9750    0.0000 C   0  0
   -2.8580    3.1500    0.0000 C   0  0
   -2.1430    5.2120    0.0000 N   0  3
   -2.8580    5.6250    0.0000 O   0  5
   -1.4290    5.6250    0.0000 O   0  0
    0.7140   -0.5620    0.0000 C   0  0
    0.7140    0.2620    0.0000 O   0  0
    1.4290   -0.9750    0.0000 N   0  0
    2.1430   -0.5620    0.0000 C   0  0
    2.8580   -0.9750    0.0000 C   0  0
    2.8580   -1.8000    0.0000 O   0  0
    3.5720   -0.5620    0.0000 O   0  0
    2.1430   -4.6880    0.0000 C   0  0
    2.8580   -4.2750    0.0000 O   0  0
    2.1430   -5.5120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 31  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 24  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 31 33  2  0
M  CHG  2  21   1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03130

> <Synonyms>
S-P-Nitrobenzyloxycarbonylglutathione

> <Origin>
Drug

> <PreferredName>
S-P-Nitrobenzyloxycarbonylglutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC(O)OCc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37413

> <Molecular_Formula>
C18H24N4O10S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.121317

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    2.8440    1.7500    0.0000 O   0  0
    2.8440    0.9250    0.0000 S   0  0
    2.8440    0.1000    0.0000 O   0  0
    3.6690    0.9250    0.0000 O   0  0
    2.0190    0.9250    0.0000 C   0  0
    1.6070    0.2100    0.0000 C   0  0
    0.7820    0.2100    0.0000 C   0  0
    0.3690   -0.5040    0.0000 S   0  0
   -0.4560   -0.5040    0.0000 C   0  0
   -0.9410    0.1630    0.0000 S   0  0
   -1.7260   -0.0920    0.0000 C   0  0
   -2.4400    0.3210    0.0000 C   0  0
   -3.1540   -0.0920    0.0000 C   0  0
   -3.1540   -0.9170    0.0000 C   0  0
   -2.4400   -1.3290    0.0000 C   0  0
   -1.7260   -0.9170    0.0000 C   0  0
   -0.9410   -1.1720    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03132

> <Synonyms>
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

> <Origin>
Drug

> <PreferredName>
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

> <Canonical_Smiles>
OS(=O)(=O)CCCSc1nc2ccccc2s1

> <MMDid>
37414

> <Molecular_Formula>
C10H11NO3S3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.990107

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    3.6390   -0.8200    0.0000 C   0  0
    2.9250   -0.4070    0.0000 C   0  0
    2.9250    0.4180    0.0000 C   0  0
    2.2100    0.8300    0.0000 C   0  0
    1.4960    0.4180    0.0000 C   0  0
    0.7110    0.6730    0.0000 N   0  0
    0.2260    0.0050    0.0000 C   0  0
    0.7110   -0.6620    0.0000 N   0  0
    1.4960   -0.4070    0.0000 C   0  0
    2.2100   -0.8200    0.0000 C   0  0
   -0.5990    0.0050    0.0000 C   0  0
   -1.0110    0.7200    0.0000 O   0  0
   -1.8360    0.7200    0.0000 C   0  0
   -2.2490    1.4340    0.0000 C   0  0
   -1.8360    2.1490    0.0000 O   0  0
   -2.2490    0.0050    0.0000 C   0  0
   -3.0740    0.0050    0.0000 O   0  0
   -1.8360   -0.7090    0.0000 C   0  0
   -2.2490   -1.4240    0.0000 O   0  0
   -1.0110   -0.7090    0.0000 C   0  0
   -0.5990   -1.4240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03133

> <Synonyms>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole

> <Origin>
Drug

> <PreferredName>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole

> <Canonical_Smiles>
Cc1ccc2nc([nH]c2c1)C3OC(CO)C(O)C(O)C3O

> <MMDid>
37415

> <Molecular_Formula>
C14H18N2O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.121573

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   -1.3100   -1.1000    0.0000 N   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
    0.8340    0.1380    0.0000 C   0  0
    1.5480   -0.2750    0.0000 C   0  0
    2.2620    0.1380    0.0000 C   0  0
    2.2620    0.9620    0.0000 O   0  0
    2.9770   -0.2750    0.0000 O   0  0
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 O   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03134

> <Synonyms>
2-Aminopimelic Acid

> <Origin>
Drug

> <PreferredName>
2-Aminopimelic Acid

> <Canonical_Smiles>
NC(CCCCC(=O)O)C(=O)O

> <MMDid>
37416

> <Molecular_Formula>
C7H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.084459

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    1.1070    0.8370    0.0000 O   0  0
    0.9510    0.0270    0.0000 N   0  0
    0.1720   -0.2430    0.0000 C   0  0
   -0.4520    0.2970    0.0000 C   0  0
   -1.2320    0.0270    0.0000 P   0  0
   -0.9620   -0.7520    0.0000 O   0  0
   -1.5020    0.8070    0.0000 O   0  0
   -2.0110   -0.2430    0.0000 O   0  0
    1.5750   -0.5130    0.0000 C   0  0
    2.3540   -0.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03135

> <Synonyms>
[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid

> <Canonical_Smiles>
ON(CCP(=O)(O)O)C=O

> <MMDid>
37417

> <Molecular_Formula>
C3H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.014011

$$$$

  SciTegic01210910592D

 13 14  0  0  0  0            999 V2000
    2.1270   -0.5880    0.0000 N   0  0
    1.7140    0.1270    0.0000 C   0  0
    2.1270    0.8410    0.0000 N   0  3
    0.8890    0.1270    0.0000 C   0  0
    0.4040    0.7940    0.0000 S   0  0
   -0.3800    0.5390    0.0000 C   0  0
   -1.0950    0.9520    0.0000 C   0  0
   -1.8090    0.5390    0.0000 C   0  0
   -1.8090   -0.2860    0.0000 C   0  0
   -1.0950   -0.6980    0.0000 C   0  0
   -1.0950   -1.5230    0.0000 I   0  0
   -0.3800   -0.2860    0.0000 C   0  0
    0.4040   -0.5400    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03136

> <Synonyms>
4-Iodobenzo[B]Thiophene-2-Carboxamidine

> <Origin>
Drug

> <PreferredName>
4-Iodobenzo[B]Thiophene-2-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1cc2c(I)cccc2s1

> <MMDid>
37418

> <Molecular_Formula>
C9H8IN2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
302.945836

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    3.9050    2.0460    0.0000 C   0  0
    3.4920    1.3310    0.0000 O   0  0
    2.6670    1.3310    0.0000 C   0  0
    2.2550    2.0460    0.0000 C   0  0
    1.4300    2.0460    0.0000 C   0  0
    1.0170    1.3310    0.0000 C   0  0
    0.1920    1.3310    0.0000 O   0  0
   -0.2200    2.0460    0.0000 C   0  0
    1.4300    0.6170    0.0000 C   0  0
    1.0170   -0.0980    0.0000 C   0  0
    0.1920   -0.0980    0.0000 C   0  0
   -0.2920    0.5700    0.0000 N   0  0
   -1.0770    0.3150    0.0000 C   0  0
   -1.7920    0.7270    0.0000 C   0  0
   -1.7920    1.5520    0.0000 N   0  0
   -2.5060    0.3150    0.0000 N   0  0
   -2.5060   -0.5100    0.0000 C   0  0
   -3.2200   -0.9230    0.0000 F   0  0
   -1.7920   -0.9230    0.0000 N   0  0
   -1.0770   -0.5100    0.0000 C   0  0
   -0.2920   -0.7650    0.0000 N   0  0
   -0.0380   -1.5500    0.0000 C   0  0
   -0.5900   -2.1630    0.0000 C   0  0
   -0.3350   -2.9480    0.0000 C   0  0
   -0.8870   -3.5610    0.0000 C   0  0
   -1.4390   -4.1740    0.0000 C   0  0
    2.2550    0.6170    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 27  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  7  8  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 20  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03137

> <Synonyms>
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine

> <Canonical_Smiles>
COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1

> <MMDid>
37419

> <Molecular_Formula>
C19H20FN5O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.1601032

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  1
   -0.5830   -0.5830    0.0000 O   0  5
    0.5830    0.5830    0.0000 O   0  5
   -0.5830    0.5830    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  5   1  -1   2   3   3  -1   4  -1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03138

> <Synonyms>
Perchlorate Ion

> <Origin>
Drug

> <PreferredName>
Perchlorate Ion

> <Canonical_Smiles>
[O-][Cl+3]([O-])([O-])[O-]

> <MMDid>
37420

> <Molecular_Formula>
ClO4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
98.94796371

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    5.0080   -3.1210    0.0000 O   0  0
    4.4560   -3.7340    0.0000 C   0  0
    4.7110   -4.5180    0.0000 O   0  0
    3.6490   -3.5620    0.0000 C   0  0
    3.3940   -2.7780    0.0000 C   0  0
    2.5870   -2.6060    0.0000 C   0  0
    2.3320   -1.8210    0.0000 C   0  0
    1.5250   -1.6500    0.0000 C   0  0
    1.2700   -0.8650    0.0000 N   0  0
    0.4630   -0.6940    0.0000 C   0  0
   -0.0890   -1.3070    0.0000 O   0  0
    0.2080    0.0910    0.0000 C   0  0
   -0.5990    0.2620    0.0000 C   0  0
   -0.8540    1.0470    0.0000 C   0  0
   -1.6610    1.2190    0.0000 C   0  0
   -1.9160    2.0030    0.0000 C   0  0
   -1.4310    2.6710    0.0000 S   0  0
   -1.9160    3.3380    0.0000 C   0  0
   -2.7000    3.0830    0.0000 C   0  0
   -3.4850    3.3380    0.0000 N   0  0
   -3.9700    2.6710    0.0000 C   0  0
   -4.7950    2.6710    0.0000 O   0  0
   -3.4850    2.0030    0.0000 N   0  0
   -2.7000    2.2580    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03139

> <Synonyms>
6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid

> <Origin>
Drug

> <PreferredName>
6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid

> <Canonical_Smiles>
OC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC12

> <MMDid>
37421

> <Molecular_Formula>
C16H27N3O4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.172228

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.7140   -2.0620    0.0000 O   0  0
    0.0000   -1.6500    0.0000 B   0  0
    0.7140   -2.0620    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
    0.0000    1.6500    0.0000 C   0  0
   -0.7140    2.0620    0.0000 O   0  0
    0.7140    2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03140

> <Synonyms>
4-Carboxyphenylboronic Acid

> <Origin>
Drug

> <PreferredName>
4-Carboxyphenylboronic Acid

> <Canonical_Smiles>
OB(O)c1ccc(cc1)C(=O)O

> <MMDid>
37422

> <Molecular_Formula>
C7H7BO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.047372

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
    2.6550   -0.6120    0.0000 O   0  0
    1.8360   -0.5100    0.0000 C   0  0
    1.5580    0.2780    0.0000 C   0  0
    0.7920    0.5680    0.0000 N   0  0
    0.0740    0.0980    0.0000 N   0  0
   -0.7600    0.3330    0.0000 C   0  0
   -1.2060    1.0680    0.0000 C   0  0
   -0.5240    1.5240    0.0000 C   0  0
   -0.5760    2.3320    0.0000 C   0  0
   -1.2790    2.7090    0.0000 C   0  0
   -1.6220    3.4130    0.0000 O   0  0
   -1.9850    2.2700    0.0000 C   0  0
   -1.9440    1.4410    0.0000 C   0  0
   -0.0130   -0.7250    0.0000 C   0  0
   -0.8600   -0.8400    0.0000 O   0  0
    0.5920   -1.3000    0.0000 N   0  0
    0.1660   -2.0010    0.0000 C   0  0
   -0.5720   -2.4520    0.0000 C   0  0
   -1.1250   -1.8400    0.0000 C   0  0
   -1.9430   -2.0060    0.0000 C   0  0
   -2.2070   -2.7690    0.0000 C   0  0
   -2.9980   -2.9210    0.0000 O   0  0
   -1.6770   -3.3920    0.0000 C   0  0
   -0.8520   -3.2370    0.0000 C   0  0
    1.4080   -1.2180    0.0000 C   0  0
    1.8720   -1.9490    0.0000 C   0  0
    1.5460   -2.7760    0.0000 C   0  0
    0.7030   -2.8850    0.0000 C   0  0
    0.3750   -3.6520    0.0000 C   0  0
    0.8420   -4.3000    0.0000 C   0  0
    1.6770   -4.2180    0.0000 C   0  0
    2.0110   -3.4480    0.0000 C   0  0
    0.8740    1.5240    0.0000 S   0  0
    0.1380    1.2880    0.0000 O   0  0
    1.6910    1.5600    0.0000 O   0  0
    0.6730    2.4310    0.0000 C   0  0
    1.3400    2.8810    0.0000 C   0  0
    1.3280    3.7200    0.0000 C   0  0
    0.5880    4.1210    0.0000 C   0  0
   -0.1150    3.7280    0.0000 C   0  0
   -0.0750    2.8760    0.0000 C   0  0
   -0.7880    4.3270    0.0000 C   0  0
   -1.6160    4.5620    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  4  5  1  0
  4 33  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 36 41  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03141

> <Synonyms>
3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile

> <Origin>
Drug

> <PreferredName>
3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile

> <Canonical_Smiles>
OC1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)C1Cc4ccccc4)S(=O)(=O)c5cccc(c5)C#N

> <MMDid>
37423

> <Molecular_Formula>
C32H30N4O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.188607

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -1.6620   -1.0060    0.0000 N   0  0
   -1.6090   -0.1830    0.0000 C   0  0
   -0.8690    0.1830    0.0000 C   0  0
   -0.1830   -0.2740    0.0000 C   0  0
    0.5570    0.0920    0.0000 C   0  0
    1.2430   -0.3660    0.0000 N   0  0
    1.9830    0.0000    0.0000 C   0  0
    2.0350    0.8230    0.0000 N   0  0
    2.6690   -0.4570    0.0000 N   0  0
    3.4090   -0.0920    0.0000 O   0  0
   -2.2950    0.2740    0.0000 C   0  0
   -2.2430    1.0980    0.0000 O   0  0
   -3.0350   -0.0920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03144

> <Synonyms>
N-Omega-Hydroxy-L-Arginine

> <Origin>
Drug

> <PreferredName>
N-Omega-Hydroxy-L-Arginine

> <Canonical_Smiles>
NC(CCCNC(=N)NO)C(=O)O

> <MMDid>
37424

> <Molecular_Formula>
C6H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.106591

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    0.8010   -3.9280    0.0000 N   0  0
    0.8010   -3.1030    0.0000 C   0  0
    1.5160   -2.6900    0.0000 N   0  0
    1.5160   -1.8650    0.0000 C   0  0
    0.8010   -1.4530    0.0000 N   0  0
    0.0870   -1.8650    0.0000 C   0  0
   -0.6980   -1.6100    0.0000 N   0  0
   -1.1830   -2.2780    0.0000 C   0  0
   -0.6980   -2.9450    0.0000 N   0  0
    0.0870   -2.6900    0.0000 C   0  0
   -0.9530   -0.8260    0.0000 C   0  0
   -0.4680   -0.1580    0.0000 O   0  0
   -0.9530    0.5090    0.0000 C   0  0
   -0.6980    1.2940    0.0000 C   0  0
    0.1090    1.4650    0.0000 O   0  0
    0.3640    2.2500    0.0000 P   0  0
   -0.4210    2.5050    0.0000 O   0  0
    1.1480    1.9950    0.0000 O   0  0
    0.6190    3.0340    0.0000 C   0  0
    1.4260    3.2060    0.0000 P   0  0
    1.2540    4.0130    0.0000 O   0  0
    1.5970    2.3990    0.0000 O   0  0
    2.2330    3.3780    0.0000 O   0  0
   -1.7380    0.2540    0.0000 C   0  0
   -2.4050    0.7390    0.0000 O   0  0
   -1.7380   -0.5710    0.0000 C   0  0
   -2.4050   -1.0560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 26  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03148

> <Synonyms>
Phosphomethylphosphonic Acid Adenosyl Ester

> <Origin>
Drug

> <PreferredName>
Phosphomethylphosphonic Acid Adenosyl Ester

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)CP(=O)(O)O)C(O)C3O

> <MMDid>
37425

> <Molecular_Formula>
C11H17N5O9P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.050154

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -0.3570   -2.0620    0.0000 C   0  0
    0.3570   -1.6500    0.0000 C   0  0
    1.0720   -2.0620    0.0000 O   0  0
    0.3570   -0.8250    0.0000 C   0  0
    1.0720   -0.4120    0.0000 N   0  0
   -0.3570   -0.4120    0.0000 C   0  0
   -0.3570    0.4120    0.0000 C   0  0
    0.3570    0.8250    0.0000 C   0  0
    0.3570    1.6500    0.0000 C   0  0
   -0.3570    2.0620    0.0000 C   0  0
   -1.0720    1.6500    0.0000 C   0  0
   -1.0720    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03149

> <Synonyms>
Phenylalanylmethane

> <Origin>
Drug

> <PreferredName>
Phenylalanylmethane

> <Canonical_Smiles>
CC(=O)C(N)Cc1ccccc1

> <MMDid>
37426

> <Molecular_Formula>
C10H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.099714

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
    0.7970   -3.1630    0.0000 C   0  0
    0.2450   -2.5500    0.0000 C   0  0
    0.5000   -1.7650    0.0000 C   0  0
   -0.0520   -1.1520    0.0000 N   0  0
    0.2030   -0.3680    0.0000 C   0  0
    0.9880   -0.1130    0.0000 C   0  0
    0.9880    0.7120    0.0000 C   0  0
    0.2030    0.9670    0.0000 C   0  0
   -0.0520    1.7520    0.0000 C   0  0
    0.5000    2.3650    0.0000 O   0  0
    0.2450    3.1500    0.0000 P   0  0
   -0.5400    2.8950    0.0000 O   0  0
    1.0300    3.4050    0.0000 O   0  0
   -0.0100    3.9340    0.0000 O   0  0
   -0.2820    0.3000    0.0000 O   0  0
   -0.8590   -1.3240    0.0000 C   0  0
   -1.4110   -0.7110    0.0000 O   0  0
   -1.1140   -2.1080    0.0000 N   0  0
   -0.5620   -2.7210    0.0000 C   0  0
   -0.8170   -3.5060    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4 16  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03150

> <Synonyms>
2',3'-Dideoxythymidine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
2',3'-Dideoxythymidine-5'-Monophosphate

> <Canonical_Smiles>
CC1=CN(C2CCC(COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
37427

> <Molecular_Formula>
C10H15N2O7P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.06169

$$$$

  SciTegic01210910592D

  5  9  0  0  0  0            999 V2000
   -0.2100    0.6290    0.0000 Cu  0  0
   -0.2100   -0.4070    0.0000 S   0  2
    0.5060   -0.4600    0.0000 Cu  0  0
    0.4260    0.2730    0.0000 Cu  0  0
   -0.5110   -0.0360    0.0000 Cu  0  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  4  1  0
  3  5  1  0
  4  5  1  0
M  CHG  1   2   2
M  END
> <Source>
DrugBank

> <Source_Id>
DB03151

> <Synonyms>
(Mu-4-Sulfido)-Tetra-Nuclear Copper Ion

> <Origin>
Drug

> <PreferredName>
(Mu-4-Sulfido)-Tetra-Nuclear Copper Ion

> <Canonical_Smiles>
[Cu]12[Cu]34[Cu]5[Cu]13[S+2]245

> <MMDid>
37428

> <Molecular_Formula>
Cu4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
4

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
283.6915734

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -2.1080   -4.9290    0.0000 C   0  0
   -2.1080   -4.1040    0.0000 C   0  0
   -1.3930   -3.6920    0.0000 C   0  0
   -1.3930   -2.8670    0.0000 C   0  0
   -0.6790   -2.4540    0.0000 C   0  0
   -0.6790   -1.6290    0.0000 C   0  0
    0.0360   -1.2170    0.0000 C   0  0
    0.0360   -0.3920    0.0000 C   0  0
    0.7500    0.0210    0.0000 O   0  0
    0.7500    0.8460    0.0000 C   0  0
    1.4650    1.2580    0.0000 C   0  0
    2.1790    0.8460    0.0000 O   0  0
    1.4650    2.0830    0.0000 O   0  0
    0.7500    2.4960    0.0000 C   0  0
    0.7500    3.3210    0.0000 C   0  0
    1.4650    3.7330    0.0000 O   0  0
    0.0360    2.0830    0.0000 C   0  0
   -0.6790    2.4960    0.0000 O   0  0
    0.0360    1.2580    0.0000 C   0  0
   -0.6790    0.8460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03152

> <Synonyms>
B-2-Octylglucoside

> <Origin>
Drug

> <PreferredName>
B-2-Octylglucoside

> <Canonical_Smiles>
CCCCCCCCOC1C(O)OC(CO)C(O)C1O

> <MMDid>
37429

> <Molecular_Formula>
C14H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.18859

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 O   0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 C   0  0
   -1.4860    0.1650    0.0000 N   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03153

> <Synonyms>
3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol

> <Origin>
Drug

> <PreferredName>
3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol

> <Canonical_Smiles>
Oc1ncnc2CN=Nc12

> <MMDid>
37430

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210910592D

 24 25  0  0  0  0            999 V2000
    3.2700    0.1300    0.0000 O   0  0
    2.8580   -0.5840    0.0000 P   0  0
    2.4450   -1.2990    0.0000 O   0  0
    3.5720   -0.9970    0.0000 O   0  0
    2.1430   -0.1720    0.0000 C   0  0
    2.5560    0.5430    0.0000 F   0  0
    1.7310   -0.8860    0.0000 F   0  0
    1.4290    0.2410    0.0000 C   0  0
    1.4290    1.0660    0.0000 C   0  0
    0.7140    1.4780    0.0000 C   0  0
    0.0000    1.0660    0.0000 C   0  0
   -0.7140    1.4780    0.0000 C   0  0
   -1.4290    1.0660    0.0000 C   0  0
   -1.4290    0.2410    0.0000 C   0  0
   -0.7140   -0.1720    0.0000 C   0  0
    0.0000    0.2410    0.0000 C   0  0
    0.7140   -0.1720    0.0000 C   0  0
   -2.1430   -0.1720    0.0000 C   0  0
   -1.7310   -0.8860    0.0000 F   0  0
   -2.5560    0.5430    0.0000 F   0  0
   -2.8580   -0.5840    0.0000 P   0  0
   -2.4450   -1.2990    0.0000 O   0  0
   -3.2700    0.1300    0.0000 O   0  0
   -3.5720   -0.9970    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 17  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03154

> <Synonyms>
{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O

> <MMDid>
37431

> <Molecular_Formula>
C12H10F4O6P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.9888768

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
   -0.1340   -2.7420    0.0000 O   0  0
   -0.6860   -2.1290    0.0000 C   0  0
   -0.4310   -1.3440    0.0000 C   0  0
    0.3540   -1.0890    0.0000 O   0  0
    0.3540   -0.2640    0.0000 C   0  0
   -0.4310   -0.0090    0.0000 C   0  0
   -0.6860    0.7760    0.0000 F   0  0
   -0.9160   -0.6760    0.0000 C   0  0
   -1.7400   -0.6760    0.0000 O   0  0
   -2.1530    0.0380    0.0000 P   0  0
   -2.8680   -0.3740    0.0000 O   0  0
   -1.4390    0.4500    0.0000 O   0  0
   -2.5660    0.7520    0.0000 O   0  0
    1.0210    0.2210    0.0000 N   0  0
    1.7750   -0.1150    0.0000 C   0  0
    2.4430    0.3700    0.0000 C   0  0
    2.3560    1.1910    0.0000 C   0  0
    3.0240    1.6760    0.0000 O   0  0
    1.6030    1.5260    0.0000 N   0  0
    0.9350    1.0410    0.0000 C   0  0
    0.1820    1.3770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03155

> <Synonyms>
1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

> <Origin>
Drug

> <PreferredName>
1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

> <Canonical_Smiles>
OCC1OC(C(F)C1OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
37432

> <Molecular_Formula>
C9H12FN2O8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0315332

$$$$

  SciTegic01210910592D

 45 49  0  0  1  0            999 V2000
   -2.2230   -4.8030    0.0000 C   0  0
   -1.5080   -4.3910    0.0000 N   0  0
   -0.7940   -4.8030    0.0000 C   0  0
   -1.5080   -3.5660    0.0000 C   0  0
   -0.7940   -3.1530    0.0000 C   0  0
   -0.7940   -2.3280    0.0000 C   0  0
   -1.5080   -1.9160    0.0000 C   0  0
   -2.2230   -2.3280    0.0000 C   0  0
   -2.2230   -3.1530    0.0000 C   0  0
   -2.9370   -3.5660    0.0000 C   0  0
   -3.6520   -3.1530    0.0000 C   0  0
   -3.6520   -2.3280    0.0000 C   0  0
   -2.9370   -1.9160    0.0000 C   0  0
   -2.9370   -1.0910    0.0000 S   0  0
   -3.7620   -1.0910    0.0000 O   0  0
   -2.1120   -1.0910    0.0000 O   0  0
   -2.9370   -0.2660    0.0000 N   0  0
   -2.2230    0.1470    0.0000 C   0  0
   -2.2230    0.9720    0.0000 C   0  0
   -1.5080    1.3840    0.0000 C   0  0
   -0.7940    0.9720    0.0000 C   0  0
   -0.0790    1.3840    0.0000 C   0  0
   -0.0790    2.2090    0.0000 C   0  0
    0.6350    2.6220    0.0000 O   0  0
    1.3500    2.2090    0.0000 S   0  0
    1.7620    2.9240    0.0000 O   0  0
    0.9370    1.4950    0.0000 O   0  0
    2.0640    1.7970    0.0000 C   0  0
    2.0640    0.9720    0.0000 C   0  0
    2.7780    0.5590    0.0000 C   0  0
    3.4930    0.9720    0.0000 C   0  0
    3.4930    1.7970    0.0000 C   0  0
    4.2070    2.2090    0.0000 C   0  0
    4.2070    3.0340    0.0000 C   0  0
    3.4930    3.4470    0.0000 C   0  0
    2.7780    3.0340    0.0000 C   0  0
    2.7780    2.2090    0.0000 C   0  0
    4.9220    1.7970    0.0000 N   0  0
    5.6360    2.2090    0.0000 C   0  0
    4.9220    0.9720    0.0000 C   0  0
   -0.7940    2.6220    0.0000 C   0  0
   -1.5080    2.2090    0.0000 C   0  0
   -1.5080   -0.2660    0.0000 C   0  0
   -1.5080   -1.0910    0.0000 O   0  0
   -0.7940    0.1470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 43  1  0
 19 20  1  0
 20 21  1  0
 20 42  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 41  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 28 37  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 37  1  0
 33 34  2  0
 33 38  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 38 39  1  0
 38 40  1  0
 41 42  1  0
 43 44  1  0
 43 45  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03157

> <Synonyms>
N,O-Didansyl-L-Tyrosine

> <Origin>
Drug

> <PreferredName>
N,O-Didansyl-L-Tyrosine

> <Canonical_Smiles>
CN(C)c1cccc2c(cccc12)S(=O)(=O)NC(Cc3ccc(OS(=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(=O)O

> <MMDid>
37433

> <Molecular_Formula>
C33H33N3O7S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.175994

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    1.4290   -0.8250    0.0000 O   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 O   0  0
    2.1430    0.4120    0.0000 P   0  0
    2.5560    1.1270    0.0000 O   0  0
    1.7310   -0.3020    0.0000 O   0  0
    2.8580    0.0000    0.0000 O   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 O   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 O   0  0
   -2.1430   -0.4120    0.0000 P   0  0
   -2.5560   -1.1270    0.0000 O   0  0
   -1.7310    0.3020    0.0000 O   0  0
   -2.8580    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03158

> <Synonyms>
D-Myo-Inositol-1,4-Bisphosphate

> <Origin>
Drug

> <PreferredName>
D-Myo-Inositol-1,4-Bisphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(O)C(O)C1OP(=O)(O)O

> <MMDid>
37434

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    3.5820   -0.9630    0.0000 N   0  0
    3.5820   -0.1380    0.0000 C   0  0
    4.2960    0.2750    0.0000 N   0  3
    2.8670    0.2750    0.0000 C   0  0
    2.8670    1.1000    0.0000 C   0  0
    2.1530    1.5120    0.0000 C   0  0
    1.4380    1.1000    0.0000 C   0  0
    0.6540    1.3540    0.0000 N   0  0
    0.1690    0.6870    0.0000 C   0  0
    0.6540    0.0200    0.0000 C   0  0
    1.4380    0.2750    0.0000 C   0  0
    2.1530   -0.1380    0.0000 C   0  0
   -0.6560    0.6870    0.0000 C   0  0
   -1.0690    1.4020    0.0000 C   0  0
   -1.8940    1.4020    0.0000 C   0  0
   -2.3060    0.6870    0.0000 C   0  0
   -1.8940   -0.0270    0.0000 C   0  0
   -1.0690   -0.0270    0.0000 C   0  0
   -0.6560   -0.7420    0.0000 O   0  5
   -2.3060   -0.7420    0.0000 C   0  0
   -3.1310   -0.7420    0.0000 C   0  0
   -3.5440   -1.4560    0.0000 C   0  0
   -3.1310   -2.1710    0.0000 C   0  0
   -2.3060   -2.1710    0.0000 C   0  0
   -1.8940   -1.4560    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  CHG  2   3   1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03159

> <Synonyms>
CRA_8696

> <Origin>
Drug

> <PreferredName>
CRA_8696

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4

> <MMDid>
37435

> <Molecular_Formula>
C21H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.137162

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    1.4540   -0.8400    0.0000 C   0  0
    0.7400   -0.4270    0.0000 C   0  0
    0.7400    0.3980    0.0000 N   0  0
    1.4540    0.8100    0.0000 C   0  0
    1.4540    1.6350    0.0000 C   0  0
    2.1690    2.0480    0.0000 C   0  0
    2.8830    1.6350    0.0000 O   0  0
    2.1690    2.8730    0.0000 C   0  0
    2.8830    3.2850    0.0000 C   0  0
    1.4540    3.2850    0.0000 N   0  0
    0.7400    2.8730    0.0000 C   0  0
    0.7400    2.0480    0.0000 C   0  0
    0.0260    1.6350    0.0000 C   0  0
   -0.6890    2.0480    0.0000 O   0  0
   -1.4030    1.6350    0.0000 P   0  0
   -0.9910    0.9210    0.0000 O   0  0
   -1.8160    2.3500    0.0000 O   0  0
   -2.1180    1.2230    0.0000 O   0  0
    0.0260   -0.8400    0.0000 C   0  0
   -0.6890   -0.4270    0.0000 O   0  0
    0.0260   -1.6650    0.0000 C   0  0
   -0.6890   -2.0770    0.0000 C   0  0
   -0.6890   -2.9020    0.0000 C   0  0
   -1.4030   -3.3150    0.0000 C   0  0
   -1.4030   -4.1400    0.0000 C   0  0
   -2.1180   -4.5520    0.0000 C   0  0
   -2.8320   -4.1400    0.0000 O   0  0
   -2.1180   -5.3770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03160

> <Synonyms>
N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate

> <Canonical_Smiles>
CC(NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)CCCCCC(=O)O

> <MMDid>
37436

> <Molecular_Formula>
C17H27N2O8P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.150505

$$$$

  SciTegic01210910592D

 34 36  0  0  1  0            999 V2000
   -0.1130   -5.0980    0.0000 C   0  0
   -0.6650   -4.4850    0.0000 C   0  0
   -0.4100   -3.7010    0.0000 C   0  0
   -0.9620   -3.0880    0.0000 N   0  0
   -0.7080   -2.3030    0.0000 C   0  0
    0.0770   -2.0480    0.0000 C   0  0
    0.0770   -1.2230    0.0000 C   0  0
    0.7440   -0.7380    0.0000 O   0  0
   -0.7080   -0.9680    0.0000 C   0  0
   -0.9620   -0.1840    0.0000 C   0  0
   -0.4100    0.4300    0.0000 O   0  0
   -0.6650    1.2140    0.0000 P   0  0
   -1.4500    0.9590    0.0000 O   0  0
    0.1190    1.4690    0.0000 O   0  0
   -0.9200    1.9990    0.0000 O   0  0
   -0.3680    2.6120    0.0000 P   0  0
   -0.9810    3.1640    0.0000 O   0  0
    0.2450    2.0600    0.0000 O   0  0
    0.1840    3.2250    0.0000 O   0  0
    0.9910    3.0530    0.0000 C   0  0
    1.2460    2.2690    0.0000 O   0  0
    2.0530    2.0970    0.0000 C   0  0
    2.6050    2.7100    0.0000 C   0  0
    3.4120    2.5390    0.0000 O   0  0
    2.3500    3.4950    0.0000 C   0  0
    2.9020    4.1080    0.0000 O   0  0
    1.5430    3.6660    0.0000 C   0  0
    1.2880    4.4510    0.0000 O   0  0
   -1.1920   -1.6360    0.0000 O   0  0
   -1.7700   -3.2590    0.0000 C   0  0
   -2.3220   -2.6460    0.0000 O   0  0
   -2.0240   -4.0440    0.0000 N   0  0
   -1.4720   -4.6570    0.0000 C   0  0
   -1.7270   -5.4420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 30  1  0
  5  6  1  0
  5 29  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 27  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03161

> <Synonyms>
Thymidine-5'-Diphospho-Beta-D-Xylose

> <Origin>
Drug

> <PreferredName>
Thymidine-5'-Diphospho-Beta-D-Xylose

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OCC(O)C(O)C3O)O2)C(=O)NC1=O

> <MMDid>
37437

> <Molecular_Formula>
C15H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.065197

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
   -1.0160    0.9640    0.0000 O   0  0
   -0.8760    0.1510    0.0000 C   0  0
   -1.5100   -0.3770    0.0000 O   0  0
   -0.1020   -0.1340    0.0000 C   0  0
    0.1230   -0.9280    0.0000 N   0  0
    0.9470   -0.9600    0.0000 S   0  0
    1.2320   -0.1860    0.0000 N   0  0
    0.5840    0.3240    0.0000 C   0  0
    0.6160    1.1480    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03162

> <Synonyms>
4-Hydroxy-1,2,5-Thiadiazole-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-1,2,5-Thiadiazole-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1nsnc1O

> <MMDid>
37438

> <Molecular_Formula>
C3H2N2O3S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.978614

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.7520   -0.6000    0.0000 C   0  0
    1.0380   -0.1880    0.0000 N   0  3
    1.0380    0.6380    0.0000 C   0  0
    0.3230    1.0500    0.0000 N   0  0
   -0.3910    0.6380    0.0000 C   0  0
   -1.1760    0.8920    0.0000 N   0  0
   -1.6610    0.2250    0.0000 C   0  0
   -1.1760   -0.4420    0.0000 N   0  0
   -0.3910   -0.1880    0.0000 C   0  0
    0.3230   -0.6000    0.0000 C   0  0
    0.3230   -1.4250    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03164

> <Synonyms>
6-Amino-1-Methylpurine

> <Origin>
Drug

> <PreferredName>
6-Amino-1-Methylpurine

> <Canonical_Smiles>
C[n+]1cnc2nc[nH]c2c1N

> <MMDid>
37439

> <Molecular_Formula>
C6H8N5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
150.078519

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    1.9130    1.0510    0.0000 C   0  0
    2.1660    0.2660    0.0000 N   0  0
    2.9730    0.0930    0.0000 C   0  0
    1.6130   -0.3460    0.0000 C   0  0
    0.8070   -0.1730    0.0000 C   0  0
    0.2530   -0.7850    0.0000 O   0  0
   -0.5530   -0.6120    0.0000 P   0  0
   -0.7260   -1.4190    0.0000 O   0  0
   -0.3800    0.1950    0.0000 O   0  0
   -1.3600   -0.4390    0.0000 O   0  0
   -1.6130    0.3460    0.0000 P   0  0
   -2.3980    0.0930    0.0000 O   0  0
   -0.8280    0.6000    0.0000 O   0  0
   -1.8670    1.1310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03165

> <Synonyms>
2-Dimethylamino-Ethyl-Diphosphate

> <Origin>
Drug

> <PreferredName>
2-Dimethylamino-Ethyl-Diphosphate

> <Canonical_Smiles>
CN(C)CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
37440

> <Molecular_Formula>
C4H13NO7P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.016728

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    1.4290   -0.8250    0.0000 Br  0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 Br  0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 Br  0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 Br  0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03167

> <Synonyms>
Pentabromophenol

> <Origin>
Drug

> <PreferredName>
Pentabromophenol

> <Canonical_Smiles>
Oc1c(Br)c(Br)c(Br)c(Br)c1Br

> <MMDid>
37441

> <Molecular_Formula>
C6HBr5O

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
5

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.594428

$$$$

  SciTegic01210910592D

 51 56  0  0  1  0            999 V2000
    3.3680    2.1850    0.0000 N   0  0
    2.9560    1.4710    0.0000 C   0  0
    2.1310    1.4710    0.0000 O   0  0
    3.3680    0.7560    0.0000 C   0  0
    2.9560    0.0420    0.0000 C   0  0
    3.3680   -0.6720    0.0000 N   0  3
    4.1930   -0.6720    0.0000 C   0  0
    4.6060    0.0420    0.0000 C   0  0
    4.1930    0.7560    0.0000 C   0  0
    4.6060    1.4710    0.0000 C   0  0
    5.4310    1.4710    0.0000 C   0  0
    5.8430    2.1850    0.0000 C   0  0
    5.4310    2.9000    0.0000 C   0  0
    4.6060    2.9000    0.0000 C   0  0
    4.1930    2.1850    0.0000 C   0  0
    3.4790    2.5980    0.0000 O   0  0
    2.9560   -1.3870    0.0000 C   0  0
    2.1350   -1.4730    0.0000 O   0  0
    1.9640   -2.2800    0.0000 C   0  0
    1.2100   -2.6160    0.0000 C   0  0
    0.5420   -2.1310    0.0000 O   0  0
   -0.2110   -2.4660    0.0000 P   0  0
    0.1240   -3.2200    0.0000 O   0  0
   -0.5470   -1.7130    0.0000 O   0  5
   -0.9650   -2.8020    0.0000 O   0  0
   -1.6320   -2.3170    0.0000 P   0  0
   -2.1170   -2.9840    0.0000 O   0  0
   -1.1470   -1.6500    0.0000 O   0  0
   -2.3000   -1.8320    0.0000 O   0  0
   -2.2140   -1.0120    0.0000 C   0  0
   -2.8810   -0.5270    0.0000 C   0  0
   -2.8810    0.2980    0.0000 O   0  0
   -3.6660    0.5530    0.0000 C   0  0
   -4.1500   -0.1140    0.0000 C   0  0
   -4.9760   -0.1140    0.0000 O   0  0
   -3.6660   -0.7820    0.0000 C   0  0
   -3.9200   -1.5660    0.0000 O   0  0
   -3.9200    1.3380    0.0000 N   0  0
   -3.4360    2.0050    0.0000 C   0  0
   -3.9200    2.6730    0.0000 N   0  0
   -4.7050    2.4180    0.0000 C   0  0
   -5.4200    2.8300    0.0000 C   0  0
   -5.4200    3.6550    0.0000 N   0  0
   -6.1340    2.4180    0.0000 N   0  0
   -6.1340    1.5930    0.0000 C   0  0
   -5.4200    1.1800    0.0000 N   0  0
   -4.7050    1.5930    0.0000 C   0  0
    2.6780   -2.6930    0.0000 C   0  0
    2.7640   -3.5130    0.0000 O   0  0
    3.2910   -2.1410    0.0000 C   0  0
    4.0980   -2.3120    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  6 17  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 18  1  0
 17 50  1  0
 18 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 38 47  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 47  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
M  CHG  2   6   1  24  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03168

> <Synonyms>
Nicotinamide Adenine Dinucleotide Cyclohexanone

> <Origin>
Drug

> <PreferredName>
Nicotinamide Adenine Dinucleotide Cyclohexanone

> <Canonical_Smiles>
NC(=O)c1c[n+](ccc1C2CCCCC2=O)C3OC(COP(=O)([O-])OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O

> <MMDid>
37442

> <Molecular_Formula>
C27H35N7O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.166642

$$$$

  SciTegic01210910592D

 58 60  0  0  1  0            999 V2000
   -1.8130   -8.1170    0.0000 C   0  0
   -2.6330   -8.0300    0.0000 C   0  0
   -3.4540   -7.9440    0.0000 O   0  0
   -2.7200   -8.8510    0.0000 C   0  0
   -3.4730   -9.1860    0.0000 C   0  0
   -4.1410   -8.7020    0.0000 O   0  5
   -3.5600  -10.0070    0.0000 O   0  0
   -2.5470   -7.2100    0.0000 C   0  0
   -1.7930   -6.8740    0.0000 C   0  0
   -1.1260   -7.3590    0.0000 O   0  0
   -1.7070   -6.0540    0.0000 S   0  0
   -0.9540   -5.7180    0.0000 C   0  0
   -0.8670   -4.8980    0.0000 C   0  0
   -0.1140   -4.5620    0.0000 N   0  0
   -0.0270   -3.7420    0.0000 C   0  0
   -0.6950   -3.2570    0.0000 O   0  0
    0.7260   -3.4060    0.0000 C   0  0
    0.8130   -2.5860    0.0000 C   0  0
    1.5660   -2.2500    0.0000 N   0  0
    1.6520   -1.4300    0.0000 C   0  0
    0.9850   -0.9450    0.0000 O   0  0
    2.4060   -1.0940    0.0000 C   0  0
    3.0740   -1.5790    0.0000 O   0  0
    2.4920   -0.2740    0.0000 C   0  0
    3.3130   -0.3600    0.0000 C   0  0
    1.6720   -0.1870    0.0000 C   0  0
    2.5790    0.5470    0.0000 C   0  0
    3.3320    0.8820    0.0000 O   0  0
    3.4180    1.7030    0.0000 P   0  0
    4.2390    1.6170    0.0000 O   0  0
    2.5980    1.7890    0.0000 O   0  5
    3.5050    2.5230    0.0000 O   0  0
    2.8370    3.0080    0.0000 P   0  0
    3.3220    3.6760    0.0000 O   0  0
    2.3520    2.3410    0.0000 O   0  5
    2.1700    3.4930    0.0000 O   0  0
    1.4160    3.1580    0.0000 C   0  0
    0.7490    3.6430    0.0000 C   0  0
    0.7490    4.4680    0.0000 O   0  0
   -0.0360    4.7220    0.0000 C   0  0
   -0.5210    4.0550    0.0000 C   0  0
   -1.3460    4.0550    0.0000 O   0  0
   -0.0360    3.3880    0.0000 C   0  0
   -0.2910    2.6030    0.0000 O   0  0
   -1.0980    2.4320    0.0000 P   0  0
   -0.9260    1.6240    0.0000 O   0  0
   -1.2690    3.2380    0.0000 O   0  5
   -1.9050    2.2600    0.0000 O   0  5
   -0.2910    5.5070    0.0000 N   0  0
    0.1940    6.1750    0.0000 C   0  0
   -0.2910    6.8420    0.0000 N   0  0
   -1.0750    6.5870    0.0000 C   0  0
   -1.7900    7.0000    0.0000 C   0  0
   -1.7900    7.8250    0.0000 N   0  0
   -2.5040    6.5870    0.0000 N   0  0
   -2.5040    5.7620    0.0000 C   0  0
   -1.7900    5.3500    0.0000 N   0  0
   -1.0750    5.7620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 40 49  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 49 50  1  0
 49 58  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 58  2  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
M  CHG  5   6  -1  31  -1  35  -1  47  -1  48  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03169

> <Synonyms>
(S)-Hmg-Coa

> <Origin>
Drug

> <PreferredName>
(S)-Hmg-Coa

> <Canonical_Smiles>
CC(O)(CC(=O)[O-])CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1OP(=O)([O-])[O-])n2cnc3c(N)ncnc23

> <MMDid>
37443

> <Molecular_Formula>
C27H39N7O20P3S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
906.115605

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    1.2340   -2.7290    0.0000 N   0  0
    1.2340   -1.9040    0.0000 C   0  0
    1.9480   -1.4920    0.0000 N   0  0
    1.9480   -0.6660    0.0000 C   0  0
    1.2340   -0.2540    0.0000 N   0  0
    0.5190   -0.6660    0.0000 C   0  0
   -0.2650   -0.4120    0.0000 N   0  0
   -0.7500   -1.0790    0.0000 C   0  0
   -0.2650   -1.7460    0.0000 C   0  0
    0.5190   -1.4920    0.0000 C   0  0
   -0.5200    0.3730    0.0000 C   0  0
   -0.0350    1.0400    0.0000 O   0  0
   -0.5200    1.7080    0.0000 C   0  0
   -0.2650    2.4930    0.0000 C   0  0
    0.5420    2.6640    0.0000 O   0  0
   -1.3050    1.4530    0.0000 C   0  0
   -1.9720    1.9380    0.0000 O   0  0
   -1.3050    0.6280    0.0000 C   0  0
   -1.9720    0.1430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03172

> <Synonyms>
Tubercidin

> <Origin>
Drug

> <PreferredName>
Tubercidin

> <Canonical_Smiles>
Nc1ncnc2c1ccn2C3OC(CO)C(O)C3O

> <MMDid>
37444

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
    3.7880   -1.1340    0.0000 N   0  0
    3.7880   -0.3090    0.0000 C   0  0
    4.5030    0.1030    0.0000 N   0  3
    3.0740    0.1030    0.0000 C   0  0
    3.0740    0.9280    0.0000 C   0  0
    2.3590    1.3410    0.0000 C   0  0
    1.6450    0.9280    0.0000 C   0  0
    0.8600    1.1830    0.0000 N   0  0
    0.3750    0.5160    0.0000 C   0  0
    0.8600   -0.1520    0.0000 C   0  0
    1.6450    0.1030    0.0000 C   0  0
    2.3590   -0.3090    0.0000 C   0  0
   -0.4500    0.5160    0.0000 C   0  0
   -0.8620    1.2300    0.0000 C   0  0
   -1.6870    1.2300    0.0000 C   0  0
   -2.1000    0.5160    0.0000 C   0  0
   -1.6870   -0.1990    0.0000 C   0  0
   -2.1000   -0.9130    0.0000 O   0  0
   -2.9250   -0.9130    0.0000 C   0  0
   -3.4100   -0.2460    0.0000 C   0  0
   -4.1940   -0.5010    0.0000 C   0  0
   -4.1940   -1.3260    0.0000 C   0  0
   -3.4100   -1.5810    0.0000 C   0  0
   -0.8620   -0.1990    0.0000 C   0  0
   -0.4500   -0.9130    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 24  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 24  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
M  CHG  2   3   1  25  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03173

> <Synonyms>
CRA_10433

> <Origin>
Drug

> <PreferredName>
CRA_10433

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]

> <MMDid>
37445

> <Molecular_Formula>
C20H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.163377

$$$$

  SciTegic01210910592D

 23 24  0  0  0  0            999 V2000
   -2.3920   -1.5600    0.0000 C   0  0
   -1.6780   -1.1480    0.0000 C   0  0
   -0.9630   -1.5600    0.0000 C   0  0
   -1.6780   -0.3230    0.0000 C   0  0
   -0.9630    0.0900    0.0000 C   0  0
   -0.9630    0.9150    0.0000 C   0  0
   -0.2480    1.3270    0.0000 O   0  0
    0.4660    0.9150    0.0000 C   0  0
    0.4660    0.0900    0.0000 C   0  0
   -0.2480   -0.3230    0.0000 C   0  0
    1.1800   -0.3230    0.0000 C   0  0
    1.8950    0.0900    0.0000 C   0  0
    2.6090   -0.3230    0.0000 C   0  0
    2.6090   -1.1480    0.0000 C   0  0
    1.8950   -1.5600    0.0000 O   0  0
    3.3240   -1.5600    0.0000 O   0  0
    1.8950    0.9150    0.0000 C   0  0
    1.1800    1.3270    0.0000 C   0  0
    1.1800    2.1520    0.0000 C   0  0
   -1.6780    1.3270    0.0000 C   0  0
   -2.3920    0.9150    0.0000 C   0  0
   -2.3920    0.0900    0.0000 C   0  0
   -3.1060   -0.3230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 22  2  0
  5  6  2  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  8 18  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03176

> <Synonyms>
3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid

> <Origin>
Drug

> <PreferredName>
3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid

> <Canonical_Smiles>
CC(C)c1cc(Oc2c(C)cc(CC(=O)O)cc2C)ccc1O

> <MMDid>
37446

> <Molecular_Formula>
C19H22O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.15181

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    5.5440    0.6080    0.0000 N   0  0
    5.5440   -1.0020    0.0000 N   0  0
    4.5980    0.3030    0.0000 C   0  0
    4.5980   -0.6970    0.0000 C   0  0
    2.8660    0.3030    0.0000 C   0  0
    3.7320    0.8030    0.0000 C   0  0
    3.7320   -1.1970    0.0000 C   0  0
    2.8660   -0.6970    0.0000 C   0  0
    2.0000    0.8030    0.0000 C   0  0
    6.1280   -0.1970    0.0000 C   0  0
  1  3  1  0
  1 10  1  0
  2  4  1  0
  2 10  2  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  6  2  0
  5  8  1  0
  5  9  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03177

> <Synonyms>
5-methylbenzimidazole

> <Origin>
Drug

> <PreferredName>
5-methylbenzimidazole

> <Canonical_Smiles>
Cc1ccc2nc[nH]c2c1

> <MMDid>
37447

> <Molecular_Formula>
C8H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.068748

$$$$

  SciTegic01210910592D

 23 26  0  0  1  0            999 V2000
    2.9610   -0.3790    0.0000 N   0  0
    2.2470   -0.7910    0.0000 C   0  0
    1.5320   -0.3790    0.0000 N   0  0
    0.8180   -0.7910    0.0000 C   0  0
    0.0330   -0.5360    0.0000 N   0  0
   -0.4520   -1.2040    0.0000 C   0  0
    0.0330   -1.8710    0.0000 N   0  0
    0.8180   -1.6160    0.0000 C   0  0
    1.5320   -2.0290    0.0000 C   0  0
    1.5320   -2.8540    0.0000 O   0  0
    2.2470   -1.6160    0.0000 N   0  0
   -0.2220    0.2480    0.0000 C   0  0
    0.2630    0.9160    0.0000 O   0  0
   -0.2220    1.5830    0.0000 C   0  0
    0.0330    2.3680    0.0000 C   0  0
    0.8400    2.5390    0.0000 O   0  0
   -1.0060    1.3280    0.0000 C   0  0
   -1.7910    1.5830    0.0000 O   0  0
   -2.2760    0.9160    0.0000 P   0  0
   -3.0640    0.6720    0.0000 O   0  0
   -3.0640    1.1600    0.0000 S   0  0
   -1.7910    0.2480    0.0000 O   0  0
   -1.0060    0.5030    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03178

> <Synonyms>
Guanosine-2',3'-Cyclophosphorothioate

> <Origin>
Drug

> <PreferredName>
Guanosine-2',3'-Cyclophosphorothioate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(CO)C4OP(=S)(O)OC34)C(=O)N1

> <MMDid>
37448

> <Molecular_Formula>
C10H12N5O6PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.024593

$$$$

  SciTegic01210910592D

 63 67  0  0  1  0            999 V2000
    7.5040    5.5390    0.0000 S   0  0
   14.9790   -1.8890    0.0000 P   0  0
   16.2640   -3.0500    0.0000 P   0  0
   19.5140   -3.8920    0.0000 P   0  0
   14.0010   -1.6790    0.0000 O   0  0
   12.2810   -0.7990    0.0000 O   0  0
   12.8540    1.8720    0.0000 O   0  0
   15.9570   -2.0980    0.0000 O   0  0
   15.1880   -0.9110    0.0000 O   0  0
   14.7690   -2.8670    0.0000 O   0  0
   16.5710   -4.0020    0.0000 O   0  0
   15.3120   -3.3580    0.0000 O   0  0
   17.2160   -2.7430    0.0000 O   0  0
   17.2670   -5.9710    0.0000 O   0  0
   10.7440    3.9590    0.0000 O   0  0
   19.6170   -4.8870    0.0000 O   0  0
   19.6130   -7.0630    0.0000 O   0  0
   20.5090   -3.7900    0.0000 O   0  0
   19.4110   -2.8980    0.0000 O   0  0
   18.5200   -3.9950    0.0000 O   0  0
    5.8560    5.0070    0.0000 O   0  0
    5.9670   10.2970    0.0000 O   0  0
    2.6700    9.2320    0.0000 O   0  0
    4.0110   10.7160    0.0000 O   0  0
   11.6660    1.1040    0.0000 N   0  0
    9.0960    3.4260    0.0000 N   0  0
   17.5430   -7.7310    0.0000 N   0  0
   17.5430   -9.3410    0.0000 N   0  0
   15.7310   -7.5360    0.0000 N   0  0
   14.8650   -9.0360    0.0000 N   0  0
   15.7310  -10.5360    0.0000 N   0  0
   13.9030    0.2500    0.0000 C   0  0
   12.9520   -0.0570    0.0000 C   0  0  2  0  0  0
   13.6940   -0.7280    0.0000 C   0  0  2  0  0  0
   14.8810    0.0400    0.0000 C   0  0
   14.1130    1.2280    0.0000 C   0  0
   12.6440    0.8940    0.0000 C   0  0
   11.3590    2.0560    0.0000 C   0  0
   10.3810    2.2650    0.0000 C   0  0
   10.0740    3.2170    0.0000 C   0  0
   17.8560   -5.1630    0.0000 C   0  0  1  0  0  0
   18.8070   -5.4740    0.0000 C   0  0  2  0  0  0
   17.5490   -4.2110    0.0000 C   0  0
   18.8050   -6.4740    0.0000 C   0  0  1  0  0  0
   17.8540   -6.7810    0.0000 C   0  0  1  0  0  0
    8.7890    4.3780    0.0000 C   0  0
   16.5970   -8.0360    0.0000 C   0  0
   18.1270   -8.5360    0.0000 C   0  0
   16.5970   -9.0360    0.0000 C   0  0
    7.8110    4.5880    0.0000 C   0  0
   15.7310   -9.5360    0.0000 C   0  0
   14.8650   -8.0360    0.0000 C   0  0
    6.5260    5.7490    0.0000 C   0  0
    6.2180    6.7000    0.0000 C   0  0
    5.2410    6.9100    0.0000 C   0  0
    4.9330    7.8620    0.0000 C   0  0
    3.9560    8.0710    0.0000 C   0  0
    5.6040    8.6030    0.0000 C   0  0
    5.2960    9.5550    0.0000 C   0  0
    3.6480    9.0230    0.0000 C   0  0
    4.3190    9.7650    0.0000 C   0  0
    6.9450   10.0870    0.0000 C   0  0
    2.0000    8.4900    0.0000 C   0  0
  1 50  1  0
  1 53  1  0
  2  5  1  6
  2  8  1  0
  2  9  1  1
  2 10  2  0
  3  8  1  0
  3 11  1  6
  3 12  1  0
  3 13  2  0
  4 16  1  0
  4 18  1  0
  4 19  1  0
  4 20  2  0
 34  5  1  1
 33  6  1  6
  7 37  2  0
 11 43  1  0
 14 41  1  0
 14 45  1  0
 15 40  2  0
 42 16  1  1
 44 17  1  6
 21 53  2  0
 22 59  1  0
 22 62  1  0
 23 60  1  0
 23 63  1  0
 24 61  1  0
 25 37  1  0
 25 38  1  0
 26 40  1  0
 26 46  1  0
 45 27  1  6
 27 47  1  0
 27 48  1  0
 28 48  2  0
 28 49  1  0
 29 47  2  0
 29 52  1  0
 30 51  1  0
 30 52  2  0
 31 51  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  1  0
 33 34  1  0
 33 37  1  1
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  6
 42 44  1  0
 44 45  1  0
 46 50  1  0
 47 49  1  0
 49 51  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 57 60  1  0
 58 59  2  0
 59 61  1  0
 60 61  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03179

> <Synonyms>
Sinapoyl Coenzyme A

> <Origin>
Drug

> <PreferredName>
Sinapoyl Coenzyme A

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3OP(=O)(O)O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O

> <MMDid>
37449

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 N   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 N   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03180

> <Synonyms>
4,5-Dimethyl-1,2-Phenylenediamine

> <Origin>
Drug

> <PreferredName>
4,5-Dimethyl-1,2-Phenylenediamine

> <Canonical_Smiles>
Cc1cc(N)c(N)cc1C

> <MMDid>
37450

> <Molecular_Formula>
C8H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.100048

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
   -3.0430   -1.5430    0.0000 C   0  0
   -2.3290   -1.1310    0.0000 C   0  0
   -1.6140   -1.5430    0.0000 C   0  0
   -2.3290   -0.3060    0.0000 C   0  0
   -1.6140    0.1070    0.0000 C   0  0
   -1.6140    0.9320    0.0000 C   0  0
   -0.9000    1.3440    0.0000 O   0  0
   -0.1850    0.9320    0.0000 C   0  0
   -0.1850    0.1070    0.0000 C   0  0
   -0.9000   -0.3060    0.0000 C   0  0
    0.5290   -0.3060    0.0000 C   0  0
    1.2440    0.1070    0.0000 C   0  0
    1.2440    0.9320    0.0000 C   0  0
    0.5290    1.3440    0.0000 C   0  0
    0.5290    2.1690    0.0000 C   0  0
    1.9580   -0.3060    0.0000 N   0  0
    1.9580   -1.1310    0.0000 N   0  0
    2.6730   -1.5430    0.0000 C   0  0
    3.3870   -1.1310    0.0000 C   0  0
    4.1020   -1.5430    0.0000 O   0  0
    3.3870   -0.3060    0.0000 N   0  0
    2.6730    0.1070    0.0000 C   0  0
    2.6730    0.9320    0.0000 O   0  0
   -2.3290    1.3440    0.0000 C   0  0
   -3.0430    0.9320    0.0000 C   0  0
   -3.0430    0.1070    0.0000 C   0  0
   -3.7580   -0.3060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 26  2  0
  5  6  2  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 16 22  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03181

> <Synonyms>
2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione

> <Origin>
Drug

> <PreferredName>
2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione

> <Canonical_Smiles>
CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O

> <MMDid>
37451

> <Molecular_Formula>
C20H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.153207

$$$$

  SciTegic01210910592D

 52 54  0  0  1  0            999 V2000
    2.9390   -1.4230    0.0000 C   0  0
    2.1190   -1.3360    0.0000 C   0  0
    1.2980   -1.2500    0.0000 C   0  0
    2.2050   -0.5160    0.0000 C   0  0
    2.9590   -0.1800    0.0000 O   0  0
    3.0450    0.6400    0.0000 P   0  0
    3.8660    0.5540    0.0000 O   0  0
    2.2250    0.7260    0.0000 O   0  0
    3.1310    1.4600    0.0000 O   0  0
    2.4640    1.9460    0.0000 P   0  0
    2.9490    2.6130    0.0000 O   0  0
    1.9790    1.2780    0.0000 O   0  0
    1.7960    2.4300    0.0000 O   0  0
    1.0430    2.0950    0.0000 C   0  0
    0.3750    2.5800    0.0000 C   0  0
    0.3750    3.4050    0.0000 O   0  0
   -0.4090    3.6600    0.0000 C   0  0
   -0.8940    2.9920    0.0000 C   0  0
   -1.7190    2.9920    0.0000 O   0  0
   -0.4090    2.3250    0.0000 C   0  0
   -0.6640    1.5400    0.0000 O   0  0
   -1.4710    1.3690    0.0000 P   0  0
   -1.3000    0.5620    0.0000 O   0  0
   -1.6430    2.1760    0.0000 O   0  0
   -2.2780    1.1970    0.0000 O   0  0
   -0.6640    4.4440    0.0000 N   0  0
   -0.1790    5.1120    0.0000 C   0  0
   -0.6640    5.7790    0.0000 N   0  0
   -1.4490    5.5240    0.0000 C   0  0
   -2.1630    5.9370    0.0000 C   0  0
   -2.1630    6.7620    0.0000 N   0  0
   -2.8780    5.5240    0.0000 N   0  0
   -2.8780    4.6990    0.0000 C   0  0
   -2.1630    4.2870    0.0000 N   0  0
   -1.4490    4.6990    0.0000 C   0  0
    2.0330   -2.1570    0.0000 C   0  0
    2.7000   -2.6420    0.0000 O   0  0
    1.2790   -2.4920    0.0000 C   0  0
    0.6120   -2.0080    0.0000 O   0  0
    1.1930   -3.3130    0.0000 N   0  0
    0.4390   -3.6480    0.0000 C   0  0
    0.3530   -4.4690    0.0000 C   0  0
   -0.4010   -4.8050    0.0000 C   0  0
   -1.0680   -4.3200    0.0000 O   0  0
   -0.4870   -5.6250    0.0000 N   0  0
   -1.2410   -5.9610    0.0000 C   0  0
   -1.3270   -6.7810    0.0000 C   0  0
   -2.0810   -7.1170    0.0000 C   0  0
   -2.7480   -6.6320    0.0000 F   0  0
   -2.1670   -7.9370    0.0000 C   0  0
   -1.4990   -8.4220    0.0000 O   0  0
   -2.9200   -8.2730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03182

> <Synonyms>
Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex

> <Origin>
Drug

> <PreferredName>
Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCC(F)C(=O)O

> <MMDid>
37452

> <Molecular_Formula>
C23H37FN7O18P3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
18

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
811.1392022

$$$$

  SciTegic01210910592D

 19 20  0  0  0  0            999 V2000
   -1.7390   -2.9060    0.0000 C   0  0
   -0.9320   -2.7340    0.0000 C   0  0
   -0.6770   -1.9500    0.0000 O   0  0
    0.1300   -1.7780    0.0000 C   0  0
    0.6820   -2.3920    0.0000 O   0  0
    0.3850   -0.9940    0.0000 C   0  0
    1.1700   -0.7390    0.0000 C   0  0
    1.8370   -1.2240    0.0000 C   0  0
    1.1700    0.0860    0.0000 N   0  0
    0.3850    0.3410    0.0000 N   0  0
   -0.1000   -0.3260    0.0000 C   0  0
   -0.9250   -0.3260    0.0000 C   0  0
    0.1300    1.1260    0.0000 C   0  0
    0.6820    1.7390    0.0000 C   0  0
    0.4270    2.5240    0.0000 C   0  0
   -0.3800    2.6950    0.0000 C   0  0
   -0.6350    3.4800    0.0000 N   0  0
   -0.9320    2.0820    0.0000 C   0  0
   -0.6770    1.2970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03183

> <Synonyms>
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2

> <MMDid>
37453

> <Molecular_Formula>
C14H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.132077

$$$$

  SciTegic01210910592D

 10 10  0  0  1  0            999 V2000
   -0.4900   -1.3080    0.0000 C   0  0
    0.0200   -0.6600    0.0000 C   0  0
    0.8450   -0.6920    0.0000 C   0  0
    1.1300    0.0820    0.0000 C   0  0
    1.9240    0.3070    0.0000 N   0  0
    0.4820    0.5930    0.0000 N   0  0
   -0.2040    0.1340    0.0000 C   0  0
   -0.9780    0.4190    0.0000 C   0  0
   -1.6120   -0.1080    0.0000 O   0  0
   -1.1180    1.2320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03184

> <Synonyms>
5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

> <Canonical_Smiles>
CC1CC(N)NC1C(=O)O

> <MMDid>
37454

> <Molecular_Formula>
C6H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.089878

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
   -0.6220   -2.6570    0.0000 O   0  0
   -1.1740   -2.0440    0.0000 C   0  0
   -0.9190   -1.2590    0.0000 C   0  0
   -0.1340   -1.0040    0.0000 O   0  0
   -0.1340   -0.1790    0.0000 C   0  0
   -0.9190    0.0760    0.0000 C   0  0
   -1.1740    0.8600    0.0000 O   0  0
   -1.4040   -0.5920    0.0000 C   0  0
   -2.2290   -0.5920    0.0000 O   0  0
    0.5330    0.3060    0.0000 N   0  0
    1.2600   -0.0850    0.0000 C   0  0
    2.0180    0.2390    0.0000 C   0  0
    2.2380    1.0340    0.0000 C   0  0
    1.7530    1.7020    0.0000 C   0  0
    0.9290    1.7390    0.0000 N   0  0
    0.3860    1.1180    0.0000 C   0  0
   -0.4090    1.3370    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 16  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03185

> <Synonyms>
1-Beta-Ribofuranosyl-1,3-Diazepinone

> <Origin>
Drug

> <PreferredName>
1-Beta-Ribofuranosyl-1,3-Diazepinone

> <Canonical_Smiles>
OCC1OC(C(O)C1O)N2C=CC=CNC2=O

> <MMDid>
37455

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210910592D

 50 54  0  0  1  0            999 V2000
   -0.5370   -4.7640    0.0000 N   0  0
   -0.5370   -3.9390    0.0000 C   0  0
    0.1780   -3.5260    0.0000 N   0  0
    0.1780   -2.7010    0.0000 C   0  0
   -0.5370   -2.2890    0.0000 N   0  0
   -1.2510   -2.7010    0.0000 C   0  0
   -2.0360   -2.4460    0.0000 N   0  0
   -2.5210   -3.1140    0.0000 C   0  0
   -2.0360   -3.7810    0.0000 N   0  0
   -1.2510   -3.5260    0.0000 C   0  0
   -2.2910   -1.6620    0.0000 C   0  0
   -1.8060   -0.9940    0.0000 O   0  0
   -2.2910   -0.3270    0.0000 C   0  0
   -2.0360    0.4580    0.0000 C   0  0
   -1.2290    0.6290    0.0000 O   0  0
   -0.9740    1.4140    0.0000 P   0  0
   -1.7580    1.6690    0.0000 O   0  0
   -0.1890    1.1590    0.0000 O   0  0
   -0.7190    2.1980    0.0000 O   0  0
    0.0880    2.3700    0.0000 P   0  0
   -0.0840    3.1770    0.0000 O   0  0
    0.2600    1.5630    0.0000 O   0  0
    0.8950    2.5420    0.0000 O   0  0
    1.4470    1.9280    0.0000 C   0  0
    1.2760    1.1220    0.0000 C   0  0
    1.9900    0.7090    0.0000 C   0  0
    2.6030    1.2610    0.0000 O   0  0
    2.2680    2.0150    0.0000 C   0  0
    2.6800    2.7290    0.0000 C   0  0
    3.5050    2.7290    0.0000 O   0  0
    3.9180    3.4440    0.0000 P   0  0
    3.2030    3.8560    0.0000 O   0  0
    4.6320    3.0310    0.0000 O   0  0
    4.3300    4.1580    0.0000 O   0  0
    2.0760   -0.1120    0.0000 N   0  0
    1.4090   -0.5960    0.0000 C   0  0
    1.4950   -1.4170    0.0000 C   0  0
    2.2490   -1.7520    0.0000 C   0  0
    2.3350   -2.5730    0.0000 O   0  0
    2.9160   -1.2680    0.0000 N   0  0
    2.8300   -0.4470    0.0000 C   0  0
    3.4970    0.0380    0.0000 O   0  0
   -3.0750   -0.5820    0.0000 C   0  0
   -3.7430   -0.0970    0.0000 O   0  0
   -3.6560    0.7240    0.0000 P   0  0
   -4.4770    0.8100    0.0000 O   0  0
   -2.8360    0.6370    0.0000 O   0  0
   -3.5700    1.5440    0.0000 O   0  0
   -3.0750   -1.4070    0.0000 C   0  0
   -3.7430   -1.8920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 49  1  0
 12 13  1  0
 13 14  1  0
 13 43  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
 35 36  1  0
 35 41  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 43 49  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  2  0
 49 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03186

> <Synonyms>
U-Pi-a-Pi

> <Origin>
Drug

> <PreferredName>
U-Pi-a-Pi

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=O)NC5=O)C(OP(=O)(O)O)C3O

> <MMDid>
37456

> <Molecular_Formula>
C19H27N7O20P4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.026141

$$$$

  SciTegic01210910592D

 18 17  0  0  1  0            999 V2000
   -1.4700   -3.0380    0.0000 N   0  0
   -1.5140   -2.2140    0.0000 C   0  0
   -0.8220   -1.7640    0.0000 S   0  0
   -0.8650   -0.9400    0.0000 C   0  0
   -0.1730   -0.4910    0.0000 C   0  0
   -0.2160    0.3330    0.0000 C   0  0
    0.4760    0.7820    0.0000 C   0  0
    1.2110    0.4080    0.0000 C   0  0
    1.9030    0.8570    0.0000 C   0  0
    2.6380    0.4830    0.0000 C   0  0
    3.3300    0.9320    0.0000 C   0  0
    3.2860    1.7560    0.0000 O   0  0
    4.0650    0.5580    0.0000 O   0  0
   -0.9510    0.7070    0.0000 S   0  0
   -1.6430    0.2580    0.0000 S   0  0
   -2.3780    0.6320    0.0000 C   0  0
   -3.0700    0.1830    0.0000 C   0  0
   -3.8050    0.5580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03187

> <Synonyms>
6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid

> <Origin>
Drug

> <PreferredName>
6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid

> <Canonical_Smiles>
NCSCCC(CCCCC(=O)O)SSCCO

> <MMDid>
37457

> <Molecular_Formula>
C11H23NO3S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.084007

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.7740   -1.9590    0.0000 O   0  0
    0.0600   -1.5470    0.0000 C   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 O   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 O   0  0
   -0.6550    0.5160    0.0000 C   0  0
   -1.3690    0.9280    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB03188
DB03584
DB03599

> <Synonyms>
4-Thio-Beta-D-Glucopyranose
4-Deoxy-4-Thio-Beta-D-Glucopyranose
4-Thio-D-Glucose

> <Origin>
Drug
Drug
Drug

> <PreferredName>
4-Thio-Beta-D-Glucopyranose

> <Canonical_Smiles>
OCC1OC(O)C(O)C(O)C1S

> <MMDid>
37458

> <Molecular_Formula>
C6H12O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.040546

$$$$

  SciTegic01210910592D

 15 18  0  0  0  0            999 V2000
    1.3810    1.2770    0.0000 C   0  0
    0.6400    1.5470    0.0000 C   0  0
    0.0280    0.9980    0.0000 N   0  0
   -0.6690    1.3360    0.0000 C   0  0
   -1.2130    0.7440    0.0000 C   0  0
   -0.8080   -0.0010    0.0000 N   0  0
   -1.3410   -0.6140    0.0000 C   0  0
   -1.0740   -1.4120    0.0000 C   0  0
   -0.3060   -1.6060    0.0000 C   0  0
    0.2320   -1.1310    0.0000 N   0  0
   -0.2330   -0.7050    0.0000 C   0  0
    0.8980   -0.8920    0.0000 C   0  0
    0.8900   -0.0790    0.0000 N   0  0
    1.5470    0.4870    0.0000 C   0  0
    0.0280    0.0500    0.0000 Cu  0  0
  1  2  1  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03189

> <Synonyms>
Cu-Cyclam

> <Origin>
Drug

> <PreferredName>
Cu-Cyclam

> <Canonical_Smiles>
C1CN2CCN3CCCN4CCN(C1)[Cu]234

> <MMDid>
37459

> <Molecular_Formula>
C10H20CuN4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.0983971

$$$$

  SciTegic01210910592D

 32 33  0  0  1  0            999 V2000
    0.1600   -6.0530    0.0000 C   0  0
   -0.3930   -5.4400    0.0000 C   0  0
   -0.1380   -4.6550    0.0000 C   0  0
   -0.6900   -4.0420    0.0000 C   0  0
   -0.4350   -3.2570    0.0000 C   0  0
   -0.9870   -2.6440    0.0000 C   0  0
   -0.7320   -1.8590    0.0000 C   0  0
   -1.2840   -1.2460    0.0000 C   0  0
   -2.0910   -1.4180    0.0000 O   0  0
   -1.0290   -0.4620    0.0000 O   0  0
   -1.5810    0.1510    0.0000 C   0  0
   -1.3260    0.9360    0.0000 C   0  0
   -0.5410    1.1910    0.0000 O   0  0
   -0.5410    2.0160    0.0000 C   0  0
   -0.0470    2.6760    0.0000 C   0  0
    0.7720    2.5790    0.0000 O   0  0
    0.2400    2.2820    0.0000 O   0  0
    0.8600    1.7390    0.0000 C   0  0
    0.7000    0.9290    0.0000 O   0  0
    1.3210    0.3860    0.0000 C   0  0
    1.1610   -0.4230    0.0000 C   0  0
    0.3800   -0.6890    0.0000 O   0  0
    2.1020    0.6520    0.0000 C   0  0
    2.7230    0.1090    0.0000 O   0  0
    2.2620    1.4610    0.0000 C   0  0
    3.0430    1.7270    0.0000 O   0  0
    1.6410    2.0050    0.0000 C   0  0
    1.8010    2.8140    0.0000 O   0  0
   -1.3260    2.2710    0.0000 C   0  0
   -1.5810    3.0560    0.0000 O   0  0
   -1.8110    1.6040    0.0000 C   0  0
   -2.6360    1.6040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 14 29  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 27  1  0
 19 20  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03190

> <Synonyms>
N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate

> <Origin>
Drug

> <PreferredName>
N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate

> <Canonical_Smiles>
CCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <MMDid>
37460

> <Molecular_Formula>
C20H36O12

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.22068

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   -0.3100   -0.9080    0.0000 N   0  0
   -0.3700   -0.0850    0.0000 C   0  0
    0.3120    0.3780    0.0000 C   0  0
    1.0550    0.0180    0.0000 C   0  0
    1.5180   -0.6640    0.0000 C   0  0
    1.8780    0.0780    0.0000 O   0  0
   -1.1130    0.2740    0.0000 C   0  0
   -1.1730    1.0970    0.0000 O   0  0
   -1.7960   -0.1890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03191

> <Synonyms>
3-Oxiran-2ylalanine

> <Origin>
Drug

> <PreferredName>
3-Oxiran-2ylalanine

> <Canonical_Smiles>
NC(CC1CO1)C(=O)O

> <MMDid>
37461

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 60 62  0  0  1  0            999 V2000
   -5.6680  -11.3820    0.0000 C   0  0
   -4.9140  -11.0460    0.0000 C   0  0
   -4.8280  -10.2260    0.0000 C   0  0
   -4.0740   -9.8900    0.0000 C   0  0
   -3.9880   -9.0700    0.0000 C   0  0
   -3.2340   -8.7340    0.0000 C   0  0
   -3.1480   -7.9140    0.0000 C   0  0
   -2.3940   -7.5780    0.0000 C   0  0
   -1.7270   -8.0630    0.0000 O   0  0
   -2.3080   -6.7580    0.0000 C   0  0
   -1.5540   -6.4220    0.0000 C   0  0
   -0.8870   -6.9070    0.0000 O   0  0
   -1.4680   -5.6020    0.0000 S   0  0
   -0.7150   -5.2660    0.0000 C   0  0
   -0.6280   -4.4460    0.0000 C   0  0
    0.1250   -4.1100    0.0000 N   0  0
    0.2120   -3.2900    0.0000 C   0  0
   -0.4560   -2.8040    0.0000 O   0  0
    0.9650   -2.9540    0.0000 C   0  0
    1.0520   -2.1330    0.0000 C   0  0
    1.8050   -1.7980    0.0000 N   0  0
    1.8910   -0.9770    0.0000 C   0  0
    1.2240   -0.4920    0.0000 O   0  0
    2.6450   -0.6420    0.0000 C   0  0
    3.3120   -1.1270    0.0000 O   0  0
    2.7310    0.1790    0.0000 C   0  0
    3.5520    0.0920    0.0000 C   0  0
    1.9110    0.2650    0.0000 C   0  0
    2.8180    0.9990    0.0000 C   0  0
    3.5710    1.3350    0.0000 O   0  0
    3.6570    2.1550    0.0000 P   0  0
    4.4780    2.0690    0.0000 O   0  0
    2.8370    2.2410    0.0000 O   0  0
    3.7440    2.9760    0.0000 O   0  0
    3.0760    3.4610    0.0000 P   0  0
    3.5610    4.1280    0.0000 O   0  0
    2.5910    2.7930    0.0000 O   0  0
    2.4090    3.9460    0.0000 O   0  0
    1.6550    3.6100    0.0000 C   0  0
    0.9880    4.0950    0.0000 C   0  0
    0.9880    4.9200    0.0000 O   0  0
    0.2030    5.1750    0.0000 C   0  0
   -0.2820    4.5070    0.0000 C   0  0
   -1.1070    4.5070    0.0000 O   0  0
    0.2030    3.8400    0.0000 C   0  0
   -0.0520    3.0550    0.0000 O   0  0
   -0.8590    2.8840    0.0000 P   0  0
   -0.6870    2.0770    0.0000 O   0  0
   -1.0300    3.6910    0.0000 O   0  0
   -1.6660    2.7120    0.0000 O   0  0
   -0.0520    5.9590    0.0000 N   0  0
    0.4330    6.6270    0.0000 C   0  0
   -0.0520    7.2940    0.0000 N   0  0
   -0.8360    7.0390    0.0000 C   0  0
   -1.5510    7.4520    0.0000 C   0  0
   -1.5510    8.2770    0.0000 N   0  0
   -2.2660    7.0390    0.0000 N   0  0
   -2.2660    6.2140    0.0000 C   0  0
   -1.5510    5.8020    0.0000 N   0  0
   -0.8360    6.2140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 45  1  0
 41 42  1  0
 42 43  1  0
 42 51  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  2  0
 51 52  1  0
 51 60  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 54 60  2  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03192

> <Synonyms>
3r-Hydroxydecanoyl-Coa

> <Origin>
Drug

> <PreferredName>
3r-Hydroxydecanoyl-Coa

> <Canonical_Smiles>
CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
37462

> <Molecular_Formula>
C31H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.245895

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.7740   -1.9590    0.0000 C   0  0
    0.0600   -1.5470    0.0000 O   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 C   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 O   0  0
   -0.6550    0.5160    0.0000 C   0  0
   -1.3690    0.9280    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank
DrugBank
DrugBank

> <Source_Id>
DB03194
DB03879
DB04091

> <Synonyms>
Beta-L-Methyl-Fucose
Alpha-L-Methyl-Fucose
Alpha-L-1-Methyl-Fucose

> <Origin>
Drug
Drug
Drug

> <PreferredName>
Beta-L-Methyl-Fucose

> <Canonical_Smiles>
COC1OC(C)C(O)C(O)C1O

> <MMDid>
37463

> <Molecular_Formula>
C7H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.084125

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    0.7180   -3.2200    0.0000 C   0  0
    0.1660   -2.6070    0.0000 C   0  0
    0.4210   -1.8220    0.0000 C   0  0
   -0.1310   -1.2090    0.0000 N   0  0
    0.1240   -0.4240    0.0000 C   0  0
    0.9090   -0.1700    0.0000 C   0  0
    0.9090    0.6550    0.0000 C   0  0
    1.5760    1.1400    0.0000 F   0  0
    0.1240    0.9100    0.0000 C   0  0
   -0.1310    1.6950    0.0000 C   0  0
    0.4210    2.3080    0.0000 O   0  0
    0.1660    3.0930    0.0000 P   0  0
   -0.6180    2.8380    0.0000 O   0  0
    0.9510    3.3480    0.0000 O   0  0
   -0.0890    3.8770    0.0000 O   0  0
   -0.3610    0.2430    0.0000 O   0  0
   -0.9380   -1.3810    0.0000 C   0  0
   -1.4900   -0.7680    0.0000 O   0  0
   -1.1930   -2.1650    0.0000 N   0  0
   -0.6410   -2.7780    0.0000 C   0  0
   -0.8960   -3.5630    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03195

> <Synonyms>
Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester

> <Origin>
Drug

> <PreferredName>
Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester

> <Canonical_Smiles>
CC1=CN(C2CC(F)C(COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
37464

> <Molecular_Formula>
C10H14FN2O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.0522682

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -1.4360   -1.9870    0.0000 O   0  0
   -1.9880   -1.3740    0.0000 C   0  0
   -1.7330   -0.5900    0.0000 C   0  0
   -0.9480   -0.3350    0.0000 O   0  0
   -0.9480    0.4900    0.0000 C   0  0
   -0.2810    0.9750    0.0000 O   0  0
    0.4730    0.6400    0.0000 C   0  0
    0.5590   -0.1810    0.0000 C   0  0
    1.3130   -0.5160    0.0000 C   0  0
    1.9800   -0.0310    0.0000 C   0  0
    1.8940    0.7890    0.0000 C   0  0
    1.1400    1.1250    0.0000 C   0  0
    2.7340   -0.3670    0.0000 N   0  3
    3.4010    0.1180    0.0000 O   0  5
    2.8200   -1.1870    0.0000 O   0  0
   -1.7330    0.7450    0.0000 C   0  0
   -1.9880    1.5300    0.0000 O   0  0
   -2.2180    0.0780    0.0000 C   0  0
   -3.0430    0.0780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 18  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03196

> <Synonyms>
4-Nitrophenyl-Ara

> <Origin>
Drug

> <PreferredName>
4-Nitrophenyl-Ara

> <Canonical_Smiles>
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(O)C1O

> <MMDid>
37465

> <Molecular_Formula>
C11H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.069204

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    2.2960    0.9720    0.0000 N   0  0
    1.5820    0.5600    0.0000 C   0  0
    0.8680    0.9720    0.0000 N   0  0
    0.1530    0.5600    0.0000 C   0  0
   -0.5610    0.9720    0.0000 N   0  0
   -1.2760    0.5600    0.0000 C   0  0
   -1.2760   -0.2650    0.0000 C   0  0
   -1.9900   -0.6780    0.0000 C   0  0
   -2.7050   -0.2650    0.0000 O   0  0
   -0.5610   -0.6780    0.0000 N   0  0
    0.1530   -0.2650    0.0000 C   0  0
    0.8680   -0.6780    0.0000 C   0  0
    0.8680   -1.5030    0.0000 O   0  0
    1.5820   -0.2650    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 10  2  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03197

> <Synonyms>
6-Hydroxymethylpterin

> <Origin>
Drug

> <PreferredName>
6-Hydroxymethylpterin

> <Canonical_Smiles>
NC1=Nc2ncc(CO)nc2C(=O)N1

> <MMDid>
37466

> <Molecular_Formula>
C7H7N5O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.059975

$$$$

  SciTegic01210910592D

 67 72  0  0  1  0            999 V2000
   -0.6780    0.3900    0.0000 O   0  0
   -1.3920    0.8020    0.0000 C   0  0
   -1.3920    1.6270    0.0000 C   0  0
   -0.6780    2.0390    0.0000 O   0  0
   -0.6780    2.8640    0.0000 C   0  0
    0.0360    3.2770    0.0000 S   0  0
    0.7510    2.8640    0.0000 C   0  0
    0.7510    2.0390    0.0000 C   0  0
    0.0360    1.6270    0.0000 C   0  0
    0.0360    0.8020    0.0000 O   0  0
    1.4650    1.6270    0.0000 O   0  0
    2.1800    2.0390    0.0000 C   0  0
    2.8940    1.6270    0.0000 O   0  0
    2.8940    0.8020    0.0000 C   0  0
    2.1800    0.3900    0.0000 C   0  0
    1.4650    0.8020    0.0000 C   0  0
    0.7510    0.3900    0.0000 O   0  0
    2.1800   -0.4360    0.0000 O   0  0
    2.8940   -0.8480    0.0000 C   0  0
    2.8940   -1.6730    0.0000 S   0  0
    2.1800   -2.0860    0.0000 C   0  0
    1.4650   -1.6730    0.0000 C   0  0
    1.4650   -0.8480    0.0000 C   0  0
    0.7510   -0.4360    0.0000 O   0  0
    0.7510   -2.0860    0.0000 O   0  0
    0.7510   -2.9100    0.0000 C   0  0
    0.0360   -3.3230    0.0000 O   0  0
   -0.6780   -2.9100    0.0000 C   0  0
   -0.6780   -2.0860    0.0000 C   0  0
    0.0360   -1.6730    0.0000 C   0  0
    0.0360   -0.8480    0.0000 O   0  0
   -1.3920   -1.6730    0.0000 O   0  0
   -2.1070   -2.0860    0.0000 C   0  0
   -2.8210   -1.6730    0.0000 S   0  0
   -2.8210   -0.8480    0.0000 C   0  0
   -2.1070   -0.4360    0.0000 C   0  0
   -1.3920   -0.8480    0.0000 C   0  0
   -0.6780   -0.4360    0.0000 O   0  0
   -2.1070    0.3900    0.0000 O   0  0
   -2.8210    0.8020    0.0000 C   0  0
   -2.4090    1.5160    0.0000 O   0  0
   -3.5360    0.3900    0.0000 C   0  0
   -4.2500    0.8020    0.0000 O   0  0
   -3.5360   -0.4360    0.0000 C   0  0
   -4.2500   -0.8480    0.0000 O   0  0
   -2.1070   -2.9100    0.0000 C   0  0
   -2.8210   -3.3230    0.0000 O   0  0
   -1.3920   -3.3230    0.0000 C   0  0
   -1.3920   -4.1480    0.0000 O   0  0
    1.4650   -3.3230    0.0000 C   0  0
    1.4650   -4.1480    0.0000 O   0  0
    2.1800   -2.9100    0.0000 C   0  0
    2.8940   -3.3230    0.0000 O   0  0
    3.6090   -0.4360    0.0000 C   0  0
    4.3230   -0.8480    0.0000 O   0  0
    3.6090    0.3900    0.0000 C   0  0
    4.3230    0.8020    0.0000 O   0  0
    2.1800    2.8640    0.0000 C   0  0
    2.8940    3.2770    0.0000 O   0  0
    1.4650    3.2770    0.0000 C   0  0
    1.4650    4.1020    0.0000 O   0  0
   -1.3920    3.2770    0.0000 C   0  0
   -1.3920    4.1020    0.0000 O   0  0
   -2.1070    2.8640    0.0000 C   0  0
   -2.8210    3.2770    0.0000 O   0  0
   -2.1070    2.0390    0.0000 C   0  0
   -2.8210    1.6270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 66  1  0
  4  5  1  0
  5  6  1  0
  5 62  1  0
  6  7  1  0
  7  8  1  0
  7 60  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 12 58  1  0
 13 14  1  0
 14 15  1  0
 14 56  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 54  1  0
 20 21  1  0
 21 22  1  0
 21 52  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 26 50  1  0
 27 28  1  0
 28 29  1  0
 28 48  1  0
 29 30  1  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 33 46  1  0
 34 35  1  0
 35 36  1  0
 35 44  1  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03198

> <Synonyms>
Thio-Maltohexaose

> <Origin>
Drug

> <PreferredName>
Thio-Maltohexaose

> <Canonical_Smiles>
OCC1OC(SC2C(O)C(O)C(OC3C(O)C(O)C(OC3CO)SC4C(O)C(O)C(OC5C(O)C(O)C(OC5CO)SC6C(O)C(O)C(O)OC6CO)OC4CO)OC2CO)C(O)C(O)C1O

> <MMDid>
37467

> <Molecular_Formula>
C36H62O28S3

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1038.258983

$$$$

  SciTegic01210910592D

 43 47  0  0  1  0            999 V2000
    2.7470   -0.5000    0.0000 C   0  0
    2.1860   -1.1050    0.0000 C   0  0
    1.3820   -0.9220    0.0000 C   0  0
    1.9430   -1.5270    0.0000 O   0  0
    1.3820   -0.0970    0.0000 C   0  0
    0.6680    0.3160    0.0000 C   0  0
    0.6680    1.1400    0.0000 O   0  0
    1.3820    1.5530    0.0000 C   0  0
    2.0960    1.1400    0.0000 C   0  0
    2.8110    1.5530    0.0000 C   0  0
    2.8110    2.3780    0.0000 C   0  0
    3.5260    2.7900    0.0000 O   0  0
    2.0960    2.7900    0.0000 C   0  0
    2.0960    3.6160    0.0000 C   0  0
    1.3820    2.3780    0.0000 O   0  0
    3.5260    1.1400    0.0000 N   0  0
    4.2400    1.5530    0.0000 C   0  0
    3.5260    0.3160    0.0000 C   0  0
   -0.0470   -0.0970    0.0000 C   0  0
   -0.7610    0.3160    0.0000 C   0  0
   -0.7610    1.1400    0.0000 O   0  0
   -1.4760   -0.0970    0.0000 C   0  0
   -2.1900    0.3160    0.0000 C   0  0
   -2.1900    1.1400    0.0000 O   0  0
   -2.9050   -0.0970    0.0000 C   0  0
   -3.6190    0.3160    0.0000 C   0  0
   -3.6190    1.1400    0.0000 O   0  0
   -2.9050    1.5530    0.0000 C   0  0
   -4.3340   -0.0970    0.0000 C   0  0
   -4.3340   -0.9220    0.0000 C   0  0
   -3.6190   -1.3340    0.0000 C   0  0
   -2.9050   -0.9220    0.0000 C   0  0
   -2.1900   -1.3340    0.0000 C   0  0
   -2.1900   -2.1600    0.0000 O   0  0
   -1.4760   -0.9220    0.0000 C   0  0
   -0.7610   -1.3340    0.0000 C   0  0
   -0.7610   -2.1600    0.0000 O   0  0
   -0.0470   -0.9220    0.0000 C   0  0
    0.6680   -1.3340    0.0000 C   0  0
    0.6680   -2.1600    0.0000 C   0  0
    1.3820   -2.5720    0.0000 O   0  0
   -0.0470   -2.5720    0.0000 O   0  0
   -0.0470   -3.3970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 39  1  0
  5  6  1  0
  6  7  1  0
  6 19  1  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 19 38  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 35  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 32  2  0
 26 27  1  0
 26 29  2  0
 27 28  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03199

> <Synonyms>
4-Methoxy-E-Rhodomycin T

> <Origin>
Drug

> <PreferredName>
4-Methoxy-E-Rhodomycin T

> <Canonical_Smiles>
CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1C(=O)OC

> <MMDid>
37468

> <Molecular_Formula>
C31H37NO11

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.236664

$$$$

  SciTegic01210910592D

 22 24  0  0  1  0            999 V2000
    2.0730   -1.1510    0.0000 O   0  0
    1.4050   -0.6660    0.0000 C   0  0
    1.4050    0.1590    0.0000 C   0  0
    2.0730    0.6440    0.0000 O   0  0
    0.6210    0.4140    0.0000 C   0  0
    0.1360   -0.2540    0.0000 O   0  0
    0.6210   -0.9210    0.0000 C   0  0
    0.3660   -1.7060    0.0000 C   0  0
   -0.4410   -1.8770    0.0000 O   0  0
   -0.6960   -2.6620    0.0000 P   0  0
    0.0880   -2.9170    0.0000 O   0  0
   -1.4810   -2.4070    0.0000 O   0  0
   -0.9510   -3.4470    0.0000 O   0  0
    0.3660    1.1980    0.0000 N   0  0
    0.8510    1.8660    0.0000 C   0  0
    0.3660    2.5330    0.0000 N   0  0
   -0.4190    2.2780    0.0000 C   0  0
   -1.1330    2.6910    0.0000 N   0  0
   -1.8480    2.2780    0.0000 C   0  0
   -1.8480    1.4530    0.0000 N   0  0
   -1.1330    1.0410    0.0000 C   0  0
   -0.4190    1.4530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 22  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03200

> <Synonyms>
7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate

> <Canonical_Smiles>
OC1C(COP(=O)(O)O)OC(C1O)n2cnc3ncncc23

> <MMDid>
37469

> <Molecular_Formula>
C10H13N4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.052188

$$$$

  SciTegic01210910592D

 33 34  0  0  1  0            999 V2000
   -0.8480   -0.7780    0.0000 C   0  0
   -1.2780   -1.4460    0.0000 C   0  0
   -2.1150   -1.3900    0.0000 C   0  0
   -0.4800   -1.6850    0.0000 C   0  0
    0.1990   -1.2520    0.0000 N   0  0
    0.3620   -0.4790    0.0000 C   0  0
   -0.2650   -0.0010    0.0000 O   0  0
    0.9330    0.0680    0.0000 C   0  0
    0.7740    0.8290    0.0000 N   0  0
    1.5180    1.2200    0.0000 C   0  0
    2.0420    0.5630    0.0000 O   0  0
    1.5400    2.0490    0.0000 C   0  0
    0.8290    2.4600    0.0000 C   0  0
    0.0940    2.0480    0.0000 N   0  0
    0.0570    1.2260    0.0000 C   0  0
   -0.7850    0.8560    0.0000 C   0  0
   -1.3760    1.3960    0.0000 C   0  0
   -2.1870    1.1630    0.0000 C   0  0
   -2.3890    0.3430    0.0000 C   0  0
   -3.1320   -0.0820    0.0000 N   0  0
   -1.8100   -0.2010    0.0000 C   0  0
   -1.0250    0.0400    0.0000 C   0  0
    2.2840    2.5150    0.0000 N   0  0
    3.0860    2.2050    0.0000 S   0  0
    3.4960    2.9240    0.0000 C   0  0
    2.7580    1.4480    0.0000 O   0  0
    3.7700    1.6980    0.0000 O   0  0
   -0.5380   -2.4930    0.0000 C   0  0
    0.1860   -2.8750    0.0000 O   0  0
   -1.2100   -2.9960    0.0000 C   0  0
   -0.7910   -3.7040    0.0000 F   0  0
   -1.7080   -2.3510    0.0000 F   0  0
   -1.9920   -3.3180    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 15  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 23  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03202

> <Synonyms>
2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide

> <Origin>
Drug

> <PreferredName>
2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide

> <Canonical_Smiles>
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)NS(=O)(=O)C)C(=O)C(F)(F)F

> <MMDid>
37470

> <Molecular_Formula>
C19H22F3N5O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.1293756

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.0710   -1.9390    0.0000 C   0  0
    0.0710   -1.1140    0.0000 C   0  0
    0.7860   -0.7010    0.0000 N   0  0
    0.7860    0.1240    0.0000 C   0  0
    0.0710    0.5360    0.0000 C   0  0
    0.0710    1.3610    0.0000 C   0  0
    0.7860    1.7740    0.0000 N   0  0
   -0.6430    0.1240    0.0000 C   0  0
   -1.3580    0.5360    0.0000 N   0  0
   -0.6430   -0.7010    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  8  2  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03204

> <Synonyms>
5-(Aminomethyl)-2-Methylpyrimidin-4-Amine

> <Origin>
Drug

> <PreferredName>
5-(Aminomethyl)-2-Methylpyrimidin-4-Amine

> <Canonical_Smiles>
Cc1ncc(CN)c(N)n1

> <MMDid>
37471

> <Molecular_Formula>
C6H10N4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.090546

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    0.3830    1.3700    0.0000 O   0  0
   -0.3320    1.7830    0.0000 C   0  0
   -0.3320    2.6080    0.0000 O   0  0
   -1.0460    1.3700    0.0000 C   0  0
   -1.7610    1.7830    0.0000 C   0  0
   -2.4750    1.3700    0.0000 C   0  0
   -3.1900    1.7830    0.0000 C   0  0
   -3.9040    1.3700    0.0000 C   0  0
   -3.9040    0.5450    0.0000 C   0  0
   -3.1900    0.1330    0.0000 C   0  0
   -2.4750    0.5450    0.0000 C   0  0
   -1.7610    0.1330    0.0000 C   0  0
   -1.0460    0.5450    0.0000 N   0  0
   -0.3320    0.1330    0.0000 S   0  0
    0.0810    0.8470    0.0000 O   0  0
   -0.7440   -0.5820    0.0000 O   0  0
    0.3830   -0.2800    0.0000 C   0  0
    0.3830   -1.1050    0.0000 C   0  0
    1.0970   -1.5170    0.0000 C   0  0
    1.8120   -1.1050    0.0000 C   0  0
    1.8120   -0.2800    0.0000 C   0  0
    1.0970    0.1330    0.0000 C   0  0
    2.5260   -1.5170    0.0000 C   0  0
    2.5260   -2.3420    0.0000 C   0  0
    3.2410   -2.7550    0.0000 C   0  0
    3.9550   -2.3420    0.0000 C   0  0
    3.9550   -1.5170    0.0000 C   0  0
    3.2410   -1.1050    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 23  1  0
 21 22  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03207

> <Synonyms>
2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc(cc3)c4ccccc4

> <MMDid>
37472

> <Molecular_Formula>
C22H19NO4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.10348

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    6.8670   -1.0000    0.0000 O   0  0
    2.5370   -0.5000    0.0000 O   0  0
    5.1350    2.0000    0.0000 O   0  0
    3.4030   -2.0000    0.0000 O   0  0
    5.1350   -1.0000    0.0000 N   0  0
    6.0010    0.5000    0.0000 N   0  0
    4.2690    0.5000    0.0000 N   0  0
    4.2690   -0.5000    0.0000 C   0  0
    6.0010   -0.5000    0.0000 C   0  0
    5.1350    1.0000    0.0000 C   0  0
    3.4030   -1.0000    0.0000 C   0  0
  1  9  2  0
  2 11  1  0
  3 10  2  0
  4 11  2  0
  5  8  1  0
  5  9  1  0
  6  9  1  0
  6 10  1  0
  7  8  2  0
  7 10  1  0
  8 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03209

> <Synonyms>
Oxonic Acid

> <Origin>
Drug

> <PreferredName>
Oxonic Acid

> <Canonical_Smiles>
OC(=O)C1=NC(=O)NC(=O)N1

> <MMDid>
37473

> <Molecular_Formula>
C4H3N3O4

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.012357

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.2380   -2.6120    0.0000 N   0  0
   -0.2380   -1.7880    0.0000 C   0  0
    0.4760   -1.3750    0.0000 C   0  0
    0.4760   -0.5500    0.0000 C   0  0
   -0.2380   -0.1380    0.0000 C   0  0
   -0.2380    0.6880    0.0000 C   0  0
    0.4760    1.1000    0.0000 C   0  0
    0.4760    1.9250    0.0000 C   0  0
   -0.2380    2.3380    0.0000 O   0  0
    1.1910    2.3380    0.0000 O   0  0
   -0.9530   -0.5500    0.0000 C   0  0
   -0.9530   -1.3750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03210

> <Synonyms>
4-Aminohydrocinnamic Acid

> <Origin>
Drug

> <PreferredName>
4-Aminohydrocinnamic Acid

> <Canonical_Smiles>
Nc1ccc(CCC(=O)O)cc1

> <MMDid>
37474

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
   -2.0110   -0.2430    0.0000 O   0  0
   -1.2320    0.0270    0.0000 P   0  0
   -1.5020    0.8070    0.0000 O   0  0
   -0.9620   -0.7520    0.0000 O   0  0
   -0.4520    0.2970    0.0000 C   0  0
    0.1720   -0.2430    0.0000 C   0  0
    0.9510    0.0270    0.0000 C   0  0
    1.1070    0.8370    0.0000 C   0  0
    1.5750   -0.5130    0.0000 C   0  0
    2.3540   -0.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03211

> <Synonyms>
(3-Formyl-but-3-Enyl)-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
(3-Formyl-but-3-Enyl)-Phosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)CCC(=C)C=O

> <MMDid>
37475

> <Molecular_Formula>
C5H9O4P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.023847

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -0.2500   -0.9760    0.0000 O   0  0
   -0.3180   -0.1540    0.0000 C   0  0
    0.3600    0.3160    0.0000 C   0  0
    1.1060   -0.0360    0.0000 C   0  0
    1.1740   -0.8580    0.0000 O   0  0
    1.7840    0.4340    0.0000 C   0  0
    1.7160    1.2560    0.0000 O   0  5
    2.5300    0.0810    0.0000 O   0  0
   -1.0640    0.1990    0.0000 C   0  0
   -1.1320    1.0210    0.0000 O   0  0
   -1.7420   -0.2710    0.0000 C   0  0
   -1.6740   -1.0930    0.0000 O   0  5
   -2.4880    0.0810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2   7  -1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03212

> <Synonyms>
4-Deoxyglucarate

> <Origin>
Drug

> <PreferredName>
4-Deoxyglucarate

> <Canonical_Smiles>
OC(CC(O)C(=O)[O-])C(O)C(=O)[O-]

> <MMDid>
37476

> <Molecular_Formula>
C6H8O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
192.025907

$$$$

  SciTegic01210910592D

 26 29  0  0  0  0            999 V2000
    3.5090   -2.6900    0.0000 N   0  0
    3.5090   -1.8650    0.0000 C   0  0
    4.2240   -1.4530    0.0000 N   0  3
    2.7950   -1.4530    0.0000 C   0  0
    2.7950   -0.6280    0.0000 C   0  0
    2.0800   -0.2150    0.0000 C   0  0
    1.3660   -0.6280    0.0000 C   0  0
    0.5810   -0.3730    0.0000 N   0  0
    0.0960   -1.0400    0.0000 C   0  0
    0.5810   -1.7080    0.0000 N   0  0
    1.3660   -1.4530    0.0000 C   0  0
    2.0800   -1.8650    0.0000 C   0  0
   -0.7290   -1.0400    0.0000 C   0  0
   -1.1410   -1.7550    0.0000 O   0  0
   -1.1410   -0.3260    0.0000 C   0  0
   -0.8060    0.4280    0.0000 N   0  0
   -1.4190    0.9800    0.0000 C   0  0
   -1.4190    1.8050    0.0000 C   0  0
   -2.1330    2.2170    0.0000 C   0  0
   -2.8480    1.8050    0.0000 C   0  0
   -2.8480    0.9800    0.0000 C   0  0
   -2.1330    0.5670    0.0000 C   0  0
   -1.9620   -0.2400    0.0000 N   0  0
   -2.1330    3.0420    0.0000 C   0  0
   -2.8480    3.4550    0.0000 N   0  0
   -1.4190    3.4550    0.0000 N   0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
M  CHG  2   3   1  26   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03213

> <Synonyms>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone

> <Origin>
Drug

> <PreferredName>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(nc2c1)C(=O)c3nc4ccc(cc4[nH]3)C(=[NH2+])N

> <MMDid>
37477

> <Molecular_Formula>
C17H16N8O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
348.145805

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.1020    1.0020    0.0000 N   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 C   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  0
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  2  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03214

> <Synonyms>
Vinylglycine

> <Origin>
Drug

> <PreferredName>
Vinylglycine

> <Canonical_Smiles>
NC(C=C)C(=O)O

> <MMDid>
37478

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -1.5690   -1.0980    0.0000 O   0  0
   -1.7900   -0.3030    0.0000 C   0  0
   -2.5890   -0.0960    0.0000 O   0  0
   -1.2120    0.2860    0.0000 C   0  0
   -0.4130    0.0790    0.0000 C   0  0
   -0.1110   -0.6880    0.0000 C   0  0
    0.7130   -0.6380    0.0000 C   0  0
    0.9190    0.1610    0.0000 C   0  0
    0.2230    0.6040    0.0000 N   0  0
    1.6870    0.4630    0.0000 C   0  0
    1.8090    1.2790    0.0000 O   0  0
    2.3330   -0.0500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03215

> <Synonyms>
(2s,5s)-5-Carboxymethylproline

> <Origin>
Drug

> <PreferredName>
(2s,5s)-5-Carboxymethylproline

> <Canonical_Smiles>
OC(=O)CC1CCC(N1)C(=O)O

> <MMDid>
37479

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210910592D

 17 19  0  0  1  0            999 V2000
    1.2500   -2.4260    0.0000 N   0  0
    1.2500   -1.6010    0.0000 C   0  0
    1.9640   -1.1880    0.0000 N   0  0
    1.9640   -0.3630    0.0000 C   0  0
    1.2500    0.0490    0.0000 N   0  0
    0.5360   -0.3630    0.0000 C   0  0
   -0.2490   -0.1080    0.0000 N   0  0
   -0.7340   -0.7760    0.0000 C   0  0
   -0.2490   -1.4430    0.0000 N   0  0
    0.5360   -1.1880    0.0000 C   0  0
   -0.5040    0.6760    0.0000 C   0  0
   -0.0190    1.3440    0.0000 C   0  0
   -0.5040    2.0110    0.0000 C   0  0
   -1.2890    1.7560    0.0000 C   0  0
   -1.9560    2.2410    0.0000 O   0  0
   -1.2890    0.9310    0.0000 C   0  0
   -1.9560    0.4460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03216

> <Synonyms>
(1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine

> <Origin>
Drug

> <PreferredName>
(1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3C=CC(O)C3O

> <MMDid>
37480

> <Molecular_Formula>
C10H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.091275

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
   -0.4460   -1.2890    0.0000 O   0  0
    0.2680   -0.8770    0.0000 C   0  0
    0.2680   -0.0520    0.0000 C   0  0
    0.9820    0.3610    0.0000 C   0  0
    0.9820    1.1860    0.0000 C   0  0
    0.2680    1.5980    0.0000 C   0  0
   -0.4460    1.1860    0.0000 C   0  0
   -1.1610    1.5980    0.0000 C   0  0
   -1.8760    1.1860    0.0000 C   0  0
   -1.8760    0.3610    0.0000 C   0  0
   -1.1610   -0.0520    0.0000 C   0  0
   -0.4460    0.3610    0.0000 C   0  0
    0.9820   -1.2890    0.0000 P   0  0
    1.3950   -0.5750    0.0000 O   0  0
    0.5700   -2.0030    0.0000 O   0  0
    1.6970   -1.7020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  3 12  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03217

> <Synonyms>
DPI59

> <Origin>
Drug

> <PreferredName>
DPI59

> <Canonical_Smiles>
OC(c1cccc2ccccc12)P(=O)(O)O

> <MMDid>
37481

> <Molecular_Formula>
C11H11O4P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.039497

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    1.6670   -2.0170    0.0000 C   0  0
    0.9530   -2.4290    0.0000 C   0  0
    0.9530   -3.2540    0.0000 O   0  0
    0.2380   -2.0170    0.0000 N   0  0
    0.2380   -1.1920    0.0000 C   0  0
    0.9530   -0.7790    0.0000 O   0  0
   -0.4760   -0.7790    0.0000 N   0  0
   -0.4760    0.0460    0.0000 C   0  0
    0.2380    0.4580    0.0000 O   0  0
    0.2380    1.2830    0.0000 C   0  0
    0.9530    1.6960    0.0000 C   0  0
    1.6670    1.2830    0.0000 O   0  0
   -0.4760    1.6960    0.0000 C   0  0
   -0.4760    2.5210    0.0000 O   0  0
   -1.1910    1.2830    0.0000 C   0  0
   -1.9050    1.6960    0.0000 O   0  0
   -1.1910    0.4580    0.0000 C   0  0
   -1.9050    0.0460    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03218

> <Synonyms>
N-Acetyl-N'-Beta-D-Glucopyranosyl Urea

> <Origin>
Drug

> <PreferredName>
N-Acetyl-N'-Beta-D-Glucopyranosyl Urea

> <Canonical_Smiles>
CC(=O)NC(=O)NC1OC(CO)C(O)C(O)C1O

> <MMDid>
37482

> <Molecular_Formula>
C9H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.095753

$$$$

  SciTegic01210910592D

 55 61  0  0  1  0            999 V2000
    0.8850   -0.8310    0.0000 C   0  0
    0.3240   -1.4360    0.0000 C   0  0
   -0.4800   -1.2530    0.0000 C   0  0
    0.0800   -1.8590    0.0000 O   0  0
   -0.4800   -0.4280    0.0000 C   0  0
   -1.1950   -0.0160    0.0000 C   0  0
   -1.1950    0.8090    0.0000 O   0  0
   -0.4800    1.2220    0.0000 C   0  0
    0.2340    0.8090    0.0000 C   0  0
    0.9490    1.2220    0.0000 C   0  0
    0.9490    2.0470    0.0000 C   0  0
    1.6630    2.4590    0.0000 O   0  0
    2.3780    2.0470    0.0000 C   0  0
    2.3780    1.2220    0.0000 C   0  0
    3.0920    0.8090    0.0000 C   0  0
    3.0920   -0.0160    0.0000 O   0  0
    3.8060    1.2220    0.0000 C   0  0
    4.5210    0.8090    0.0000 O   0  0
    4.5210   -0.0160    0.0000 C   0  0
    3.8060   -0.4280    0.0000 C   0  0
    3.8060   -1.2530    0.0000 C   0  0
    4.5210   -1.6660    0.0000 C   0  0
    4.5210   -2.4910    0.0000 O   0  0
    5.2350   -1.2530    0.0000 C   0  0
    5.9500   -1.6660    0.0000 C   0  0
    5.2350   -0.4280    0.0000 O   0  0
    3.8060    2.0470    0.0000 C   0  0
    4.5210    2.4590    0.0000 C   0  0
    3.0920    2.4590    0.0000 O   0  0
    0.2340    2.4590    0.0000 C   0  0
    0.2340    3.2840    0.0000 C   0  0
   -0.4800    2.0470    0.0000 O   0  0
    1.6630    0.8090    0.0000 N   0  0
    2.4880    0.8090    0.0000 C   0  0
    1.6630   -0.0160    0.0000 C   0  0
   -1.9090   -0.4280    0.0000 C   0  0
   -2.6240   -0.0160    0.0000 C   0  0
   -2.6240    0.8090    0.0000 O   0  0
   -3.3380   -0.4280    0.0000 C   0  0
   -4.0530   -0.0160    0.0000 C   0  0
   -4.0530    0.8090    0.0000 O   0  0
   -4.7670   -0.4280    0.0000 C   0  0
   -5.4820   -0.0160    0.0000 C   0  0
   -5.4820    0.8090    0.0000 O   0  0
   -6.1960   -0.4280    0.0000 C   0  0
   -6.1960   -1.2530    0.0000 C   0  0
   -5.4820   -1.6660    0.0000 C   0  0
   -4.7670   -1.2530    0.0000 C   0  0
   -4.0530   -1.6660    0.0000 C   0  0
   -4.0530   -2.4910    0.0000 O   0  0
   -3.3380   -1.2530    0.0000 C   0  0
   -2.6240   -1.6660    0.0000 C   0  0
   -1.9090   -1.2530    0.0000 C   0  0
   -1.1950   -1.6660    0.0000 C   0  0
   -1.1950   -2.4910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 54  1  0
  5  6  1  0
  6  7  1  0
  6 36  1  0
  7  8  1  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
 10 11  1  0
 10 33  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 27  1  0
 18 19  1  0
 19 20  1  0
 19 26  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 53  2  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 51  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 48  2  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03219

> <Synonyms>
11-Deoxy-Beta-Rhodomycin

> <Origin>
Drug

> <PreferredName>
11-Deoxy-Beta-Rhodomycin

> <Canonical_Smiles>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1O

> <MMDid>
37483

> <Molecular_Formula>
C40H51NO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
769.330959

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    1.8120   -0.7600    0.0000 C   0  0
    1.0980   -1.1730    0.0000 C   0  0
    1.0980   -1.9980    0.0000 O   0  0
    0.3840   -0.7600    0.0000 C   0  0
    0.3840    0.0650    0.0000 C   0  0
    1.0980    0.4770    0.0000 C   0  0
    1.0980    1.3020    0.0000 C   0  0
    1.8120    1.7150    0.0000 C   0  0
    1.8120    2.5400    0.0000 C   0  0
    1.0980    2.9520    0.0000 C   0  0
    0.3840    2.5400    0.0000 C   0  0
   -0.3310    2.9520    0.0000 C   0  0
   -1.0450    2.5400    0.0000 C   0  0
   -1.0450    1.7150    0.0000 C   0  0
   -0.3310    1.3020    0.0000 C   0  0
    0.3840    1.7150    0.0000 C   0  0
   -0.3310   -1.1730    0.0000 N   0  0
   -1.0850   -0.8370    0.0000 C   0  0
   -1.6370   -1.4500    0.0000 N   0  0
   -1.2240   -2.1650    0.0000 C   0  0
   -0.4170   -1.9930    0.0000 C   0  0
   -1.5600   -2.9180    0.0000 C   0  0
   -1.0750   -3.5860    0.0000 N   0  0
   -2.3800   -3.0040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03220

> <Synonyms>
FR233623

> <Origin>
Drug

> <PreferredName>
FR233623

> <Canonical_Smiles>
CC(O)C(CCc1cccc2ccccc12)n3cnc(c3)C(=O)N

> <MMDid>
37484

> <Molecular_Formula>
C19H21N3O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.163377

$$$$

  SciTegic01210910592D

 43 50  0  0  1  0            999 V2000
    1.6360    2.8630    0.0000 C   0  0
    1.1550    2.2480    0.0000 C   0  0
    0.3680    1.9640    0.0000 C   0  0
   -0.3200    2.3880    0.0000 C   0  0
   -1.0260    2.0520    0.0000 C   0  0
   -1.1160    1.2250    0.0000 N   0  0
   -1.9490    1.1340    0.0000 C   0  0
   -2.3420    1.8840    0.0000 C   0  0
   -3.1770    2.0520    0.0000 C   0  0
   -1.7640    2.4580    0.0000 C   0  0
   -1.8930    3.3070    0.0000 C   0  0
   -2.6660    3.6140    0.0000 O   0  0
   -2.2770    0.4060    0.0000 C   0  0
   -1.8520   -0.2760    0.0000 C   0  0
   -1.0480   -0.2330    0.0000 N   0  0
   -0.8360   -1.0710    0.0000 C   0  0
   -0.1440   -1.3070    0.0000 C   0  0
    0.4000   -0.8630    0.0000 C   0  0
    0.2210   -0.0310    0.0000 N   0  0
    1.3150   -0.2420    0.0000 C   0  0
    1.4860    0.2800    0.0000 C   0  0
    1.2500    1.0210    0.0000 C   0  0
    1.6840    1.6230    0.0000 C   0  0
    2.4180    1.1990    0.0000 C   0  0
    2.7470    0.4340    0.0000 C   0  0
    0.3680    1.1720    0.0000 N   0  0
   -0.3770    0.5270    0.0000 Fe  0  0
    0.8820    0.3000    0.0000 C   0  0
    1.8410    0.6120    0.0000 C   0  0
    1.1920   -0.7980    0.0000 C   0  0
    0.9980   -1.5690    0.0000 C   0  0
    1.7990   -1.4060    0.0000 C   0  0
    2.1230   -2.1330    0.0000 C   0  0
    1.6700   -2.7970    0.0000 O   0  0
    2.9340   -2.1970    0.0000 O   0  0
   -1.3950   -1.5810    0.0000 C   0  0
   -2.0940   -1.1080    0.0000 C   0  0
   -2.5210   -1.8250    0.0000 C   0  0
   -0.7760   -2.2460    0.0000 C   0  0
    0.0660   -2.4310    0.0000 C   0  0
    0.2830   -3.2210    0.0000 C   0  0
   -0.2750   -3.8260    0.0000 O   0  0
    1.0110   -3.6000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  3 26  1  0
  4  5  2  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6 27  1  0
  7  8  2  0
  7 13  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 15 27  1  0
 16 17  2  0
 16 36  1  0
 17 18  1  0
 18 19  1  0
 18 30  2  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 20 28  2  0
 21 22  2  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  2  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03224

> <Synonyms>
2-Formyl-Protoporphryn Ix

> <Origin>
Drug

> <PreferredName>
2-Formyl-Protoporphryn Ix

> <Canonical_Smiles>
CC1=C2C=C3N4C(=C(C)/C/3=C\O)C=C5N6C(=Cc7c(CCC(=O)O)c(C)c8C=C(C1C=C)N2[Fe]46n78)C(=C5C)CCC(=O)O

> <MMDid>
37485

> <Molecular_Formula>
C33H32FeN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.1768858

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.1690    0.2250    0.0000 O   0  0
    0.5460   -0.3150    0.0000 C   0  0
   -0.2340   -0.0450    0.0000 C   0  0
   -0.5040   -0.8250    0.0000 F   0  0
    0.0360    0.7340    0.0000 F   0  0
   -1.0130    0.2250    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03226

> <Synonyms>
Trifluoroethanol

> <Origin>
Drug

> <PreferredName>
Trifluoroethanol

> <Canonical_Smiles>
OCC(F)(F)F

> <MMDid>
37486

> <Molecular_Formula>
C2H3F3O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.0135996

$$$$

  SciTegic01210910592D

 22 22  0  0  0  0            999 V2000
   -1.2020   -2.3440    0.0000 N   0  0
   -0.4870   -1.9310    0.0000 C   0  0
    0.2270   -2.3440    0.0000 O   0  0
   -0.4870   -1.1060    0.0000 C   0  0
    0.2270   -0.6940    0.0000 C   0  0
    0.2270    0.1310    0.0000 C   0  0
    0.9420    0.5440    0.0000 N   0  0
    0.9420    1.3690    0.0000 C   0  0
    1.6560    1.7810    0.0000 C   0  0
    1.6560    2.6060    0.0000 Cl  0  0
    1.6560    0.1310    0.0000 C   0  0
    2.3710    0.5440    0.0000 C   0  0
    3.0850    0.1310    0.0000 Cl  0  0
   -0.4870    0.5440    0.0000 C   0  0
   -1.2020    0.1310    0.0000 C   0  0
   -1.2020   -0.6940    0.0000 C   0  0
   -1.9160   -1.1060    0.0000 N   0  0
   -1.9160   -1.9310    0.0000 O   0  0
   -2.6310   -0.6940    0.0000 O   0  0
   -0.4870    1.3690    0.0000 N   0  0
   -1.2020    1.7810    0.0000 O   0  0
    0.2270    1.7810    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03228

> <Synonyms>
5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide

> <Origin>
Drug

> <PreferredName>
5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide

> <Canonical_Smiles>
NC(=O)c1cc(N(CCCl)CCCl)c(cc1N(=O)O)N(=O)O

> <MMDid>
37487

> <Molecular_Formula>
C11H14Cl2N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.03412642

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    3.4820   -3.9040    0.0000 C   0  0
    3.5680   -3.0840    0.0000 C   0  0
    2.9010   -2.5990    0.0000 C   0  0
    2.9870   -1.7780    0.0000 O   0  0
    2.3200   -1.2940    0.0000 P   0  0
    2.8050   -0.6260    0.0000 O   0  0
    1.8350   -1.9610    0.0000 O   0  0
    1.6520   -0.8090    0.0000 O   0  0
    0.8990   -1.1440    0.0000 C   0  0
    0.2310   -0.6590    0.0000 C   0  0
    0.2310    0.1660    0.0000 O   0  0
   -0.5540    0.4210    0.0000 C   0  0
   -1.0380   -0.2470    0.0000 C   0  0
   -1.8630   -0.2470    0.0000 O   0  0
   -0.5540   -0.9140    0.0000 C   0  0
   -0.8080   -1.6990    0.0000 O   0  0
   -0.8080    1.2050    0.0000 N   0  0
   -0.3240    1.8730    0.0000 C   0  0
   -0.8080    2.5400    0.0000 N   0  0
   -1.5930    2.2850    0.0000 C   0  0
   -2.3080    2.6980    0.0000 C   0  0
   -2.3080    3.5230    0.0000 N   0  0
   -3.0220    2.2850    0.0000 N   0  0
   -3.0220    1.4600    0.0000 C   0  0
   -2.3080    1.0480    0.0000 N   0  0
   -1.5930    1.4600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  1  0
 17 26  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03230

> <Synonyms>
Adenosine-5'-Propylphosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-Propylphosphate

> <Canonical_Smiles>
CCCOP(=O)(O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37488

> <Molecular_Formula>
C13H20N5O7P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.110037

$$$$

  SciTegic01210910592D

 36 40  0  0  0  0            999 V2000
    5.6100    0.9380    0.0000 N   0  0
    4.8950    1.3510    0.0000 C   0  0
    4.8950    2.1760    0.0000 N   0  0
    4.1810    2.5880    0.0000 C   0  0
    4.1810    3.4130    0.0000 O   0  0
    3.4660    2.1760    0.0000 C   0  0
    2.6820    2.4310    0.0000 N   0  0
    2.1970    1.7630    0.0000 N   0  0
    2.6820    1.0960    0.0000 N   0  0
    3.4660    1.3510    0.0000 C   0  0
    4.1810    0.9380    0.0000 N   0  0
    1.3720    1.7630    0.0000 C   0  0
    0.9590    2.4780    0.0000 C   0  0
    0.1340    2.4780    0.0000 C   0  0
   -0.2780    1.7630    0.0000 C   0  0
    0.1340    1.0490    0.0000 C   0  0
    0.9590    1.0490    0.0000 C   0  0
   -0.2780    0.3340    0.0000 C   0  0
    0.1340   -0.3800    0.0000 O   0  0
   -1.1030    0.3340    0.0000 N   0  0
   -1.5160   -0.3800    0.0000 C   0  0
   -2.3410   -0.3800    0.0000 C   0  0
   -2.7530    0.3340    0.0000 C   0  0
   -3.5780    0.3340    0.0000 C   0  0
   -3.9910   -0.3800    0.0000 C   0  0
   -3.5780   -1.0950    0.0000 C   0  0
   -2.7530   -1.0950    0.0000 C   0  0
   -2.3410   -1.8090    0.0000 S   0  0
   -2.7530   -2.5240    0.0000 C   0  0
   -3.5780   -2.5240    0.0000 C   0  0
   -3.9910   -3.2380    0.0000 C   0  0
   -3.5780   -3.9520    0.0000 C   0  0
   -2.7530   -3.9520    0.0000 C   0  0
   -2.3410   -3.2380    0.0000 C   0  0
   -1.5160   -3.2380    0.0000 C   0  0
   -1.1030   -3.9520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03231

> <Synonyms>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Benzyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Benzyl]-Benzamide

> <Canonical_Smiles>
Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO

> <MMDid>
37489

> <Molecular_Formula>
C25H21N7O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.142659

$$$$

  SciTegic01210910592D

 21 22  0  0  1  0            999 V2000
    0.7180   -3.2200    0.0000 C   0  0
    0.1660   -2.6070    0.0000 C   0  0
    0.4210   -1.8220    0.0000 C   0  0
   -0.1310   -1.2090    0.0000 N   0  0
    0.1240   -0.4240    0.0000 C   0  0
    0.9090   -0.1700    0.0000 C   0  0
    0.9090    0.6550    0.0000 C   0  0
    1.5760    1.1400    0.0000 N   0  0
    0.1240    0.9100    0.0000 C   0  0
   -0.1310    1.6950    0.0000 C   0  0
    0.4210    2.3080    0.0000 O   0  0
    0.1660    3.0930    0.0000 P   0  0
   -0.6180    2.8380    0.0000 O   0  0
    0.9510    3.3480    0.0000 O   0  0
   -0.0890    3.8770    0.0000 O   0  0
   -0.3610    0.2430    0.0000 O   0  0
   -0.9380   -1.3810    0.0000 C   0  0
   -1.4900   -0.7680    0.0000 O   0  0
   -1.1930   -2.1650    0.0000 N   0  0
   -0.6410   -2.7780    0.0000 C   0  0
   -0.8960   -3.5630    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03233

> <Synonyms>
Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

> <Origin>
Drug

> <PreferredName>
Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

> <Canonical_Smiles>
CC1=CN(C2CC(N)C(COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
37490

> <Molecular_Formula>
C10H16N3O7P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.072589

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    0.8200   -3.2540    0.0000 C   0  0
    0.1060   -3.6670    0.0000 N   0  0
    0.1060   -4.4920    0.0000 C   0  0
    0.8200   -4.9040    0.0000 C   0  0
    0.8200   -5.7290    0.0000 C   0  0
   -0.6090   -3.2540    0.0000 C   0  0
   -0.6090   -2.4290    0.0000 C   0  0
    0.1060   -2.0170    0.0000 C   0  0
    0.1060   -1.1920    0.0000 C   0  0
   -0.6090   -0.7790    0.0000 C   0  0
   -1.3230   -1.1920    0.0000 C   0  0
   -1.3230   -2.0170    0.0000 C   0  0
   -0.6090    0.0460    0.0000 C   0  0
    0.1060    0.4580    0.0000 C   0  0
    0.1060    1.2830    0.0000 C   0  0
   -0.6090    1.6960    0.0000 C   0  0
   -1.3230    1.2830    0.0000 C   0  0
   -1.3230    0.4580    0.0000 C   0  0
   -0.6090    2.5210    0.0000 C   0  0
   -1.3230    2.9330    0.0000 O   0  0
    0.1060    2.9330    0.0000 C   0  0
    0.8200    2.5210    0.0000 C   0  0
    1.5350    2.9330    0.0000 C   0  0
    1.5350    3.7580    0.0000 C   0  0
    2.2490    4.1710    0.0000 Br  0  0
    0.8200    4.1710    0.0000 C   0  0
    0.1060    3.7580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03234

> <Synonyms>
(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone

> <Origin>
Drug

> <PreferredName>
(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone

> <Canonical_Smiles>
CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3

> <MMDid>
37491

> <Molecular_Formula>
C24H22BrNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.0884766

$$$$

  SciTegic01210910592D

 37 39  0  0  1  0            999 V2000
   -0.8500   -5.6640    0.0000 N   0  0
   -1.5640   -5.2510    0.0000 C   0  0
   -1.5640   -4.4260    0.0000 C   0  0
   -2.2790   -4.0130    0.0000 C   0  0
   -2.2790   -3.1880    0.0000 N   0  0
   -1.5640   -2.7760    0.0000 C   0  0
   -1.5640   -1.9510    0.0000 C   0  0
   -2.2790   -1.5380    0.0000 N   0  0
   -2.2790   -0.7140    0.0000 C   0  0
   -1.5640   -0.3010    0.0000 C   0  0
   -1.5640    0.5240    0.0000 C   0  0
   -0.8500    0.9360    0.0000 N   0  0
   -0.8500    1.7620    0.0000 C   0  0
   -1.5640    2.1740    0.0000 O   0  0
   -0.1350    2.1740    0.0000 C   0  0
    0.5790    1.7620    0.0000 C   0  0
    1.2940    2.1740    0.0000 C   0  0
    2.0080    1.7620    0.0000 O   0  0
    2.0080    0.9360    0.0000 C   0  0
    1.2940    0.5240    0.0000 O   0  0
    1.2940   -0.3010    0.0000 C   0  0
    0.5790   -0.7140    0.0000 C   0  0
   -0.1350   -0.3010    0.0000 O   0  0
    2.0080   -0.7140    0.0000 C   0  0
    2.0080   -1.5380    0.0000 O   0  0
    2.7230   -0.3010    0.0000 C   0  0
    3.4370   -0.7140    0.0000 O   0  0
    2.7230    0.5240    0.0000 C   0  0
    3.4370    0.9360    0.0000 O   0  0
    1.2940    2.9990    0.0000 C   0  0
    0.5790    3.4120    0.0000 C   0  0
   -0.1350    2.9990    0.0000 C   0  0
    0.5790    4.2360    0.0000 N   0  3
   -0.1350    4.6490    0.0000 O   0  5
    1.2940    4.6490    0.0000 O   0  0
   -2.9930   -1.9510    0.0000 C   0  0
   -2.9930   -2.7760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 37  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 32  2  0
 16 17  2  0
 17 18  1  0
 17 30  1  0
 18 19  1  0
 19 20  1  0
 19 28  1  0
 20 21  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  1  0
M  CHG  2  33   1  34  -1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB03235
DB04073

> <Synonyms>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Alpha-Benzamide
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Beta-Benzamide

> <Origin>
Drug
Drug

> <PreferredName>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Alpha-Benzamide

> <Canonical_Smiles>
NCCCN1CCN(CCCNC(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc(c2)[N+](=O)[O-])CC1

> <MMDid>
37492

> <Molecular_Formula>
C23H37N5O9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.25913

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    3.4740    0.0630    0.0000 N   0  0
    2.7340   -0.3030    0.0000 C   0  0
    2.0480    0.1550    0.0000 C   0  0
    1.3080   -0.2110    0.0000 C   0  0
    1.2550   -1.0340    0.0000 O   0  0
    0.6220    0.2460    0.0000 N   0  0
   -0.1180   -0.1200    0.0000 C   0  0
   -0.8040    0.3380    0.0000 C   0  0
   -1.5440   -0.0280    0.0000 C   0  0
   -1.5970   -0.8520    0.0000 N   0  0
   -2.2300    0.4290    0.0000 C   0  0
   -2.1780    1.2530    0.0000 O   0  0
   -2.9700    0.0630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03236

> <Synonyms>
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid

> <Origin>
Drug

> <PreferredName>
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid

> <Canonical_Smiles>
NCCC(=O)NCCC(N)C(=O)O

> <MMDid>
37493

> <Molecular_Formula>
C7H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.111342

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -0.2500   -0.9760    0.0000 O   0  0
   -0.3180   -0.1540    0.0000 C   0  0
    0.3600    0.3160    0.0000 C   0  0
    1.1060   -0.0360    0.0000 C   0  0
    1.1740   -0.8580    0.0000 O   0  0
    1.7840    0.4340    0.0000 C   0  0
    1.7160    1.2560    0.0000 O   0  5
    2.5300    0.0810    0.0000 O   0  0
   -1.0640    0.1990    0.0000 C   0  0
   -1.1320    1.0210    0.0000 O   0  0
   -1.7420   -0.2710    0.0000 C   0  0
   -1.6740   -1.0930    0.0000 O   0  5
   -2.4880    0.0810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2   7  -1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03237

> <Synonyms>
2,3-Dihydroxy-5-Oxo-Hexanedioate

> <Origin>
Drug

> <PreferredName>
2,3-Dihydroxy-5-Oxo-Hexanedioate

> <Canonical_Smiles>
OC(CC(=O)C(=O)[O-])C(O)C(=O)[O-]

> <MMDid>
37494

> <Molecular_Formula>
C6H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
190.010257

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 N   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 F   0  0
    0.0000    0.8250    0.0000 C   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 F   0  0
   -0.7140   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03238

> <Synonyms>
3,5-Difluoroaniline

> <Origin>
Drug

> <PreferredName>
3,5-Difluoroaniline

> <Canonical_Smiles>
Nc1cc(F)cc(F)c1

> <MMDid>
37495

> <Molecular_Formula>
C6H5F2N

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.0390054

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
    0.8870   -3.4420    0.0000 C   0  0
    0.1720   -3.8550    0.0000 C   0  0
    0.1720   -4.6800    0.0000 O   0  0
   -0.5420   -3.4420    0.0000 N   0  0
   -0.5420   -2.6170    0.0000 C   0  0
   -1.2560   -2.2050    0.0000 C   0  0
   -1.2560   -1.3800    0.0000 C   0  0
   -0.5420   -0.9670    0.0000 C   0  0
   -0.5420   -0.1420    0.0000 C   0  0
   -1.2560    0.2700    0.0000 C   0  0
   -1.2560    1.0950    0.0000 O   0  0
   -0.5420    1.5080    0.0000 C   0  0
    0.1720    1.0950    0.0000 C   0  0
    0.8870    1.5080    0.0000 C   0  0
    0.8870    2.3330    0.0000 C   0  0
    1.6010    2.7450    0.0000 O   0  0
    0.1720    2.7450    0.0000 C   0  0
   -0.5420    2.3330    0.0000 C   0  0
    0.1720    3.5700    0.0000 N   0  3
   -0.5420    3.9830    0.0000 O   0  5
    0.8870    3.9830    0.0000 O   0  0
    1.6010    1.0950    0.0000 N   0  3
    2.3160    1.5080    0.0000 O   0  5
    1.6010    0.2700    0.0000 O   0  0
   -1.9710   -0.1420    0.0000 C   0  0
   -1.9710   -0.9670    0.0000 C   0  0
    0.1720   -2.2050    0.0000 C   0  0
    0.1720   -1.3800    0.0000 O   0  0
    0.8870   -2.6170    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 27  1  0
  6  7  1  0
  7  8  1  0
  7 26  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 25  2  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 27 28  1  0
 27 29  2  0
M  CHG  4  19   1  20  -1  22   1  23  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03239

> <Synonyms>
3',5'-Dinitro-N-Acetyl-L-Thyronine

> <Origin>
Drug

> <PreferredName>
3',5'-Dinitro-N-Acetyl-L-Thyronine

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(Oc2cc(c(O)c(c2)[N+](=O)[O-])[N+](=O)[O-])cc1)C(=O)O

> <MMDid>
37496

> <Molecular_Formula>
C17H15N3O9

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.080832

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
    3.7320   -3.5680    0.0000 O   0  0
    2.0000   -0.5680    0.0000 O   0  0
    4.2320    3.0310    0.0000 O   0  0
    2.7320    2.1640    0.0000 O   0  0
    3.7320   -0.5680    0.0000 N   0  0
    2.8660   -2.0680    0.0000 N   0  0
    5.2320    1.2980    0.0000 N   0  0
    4.5980   -1.0680    0.0000 C   0  0
    5.5440   -0.7630    0.0000 C   0  0
    6.1280   -1.5680    0.0000 C   0  0
    5.5440   -2.3720    0.0000 C   0  0
    4.5980   -2.0680    0.0000 C   0  0
    3.7320    0.4320    0.0000 C   0  0
    3.7320   -2.5680    0.0000 C   0  0
    2.8660   -1.0680    0.0000 C   0  0
    4.2320    1.2980    0.0000 C   0  0  1  0  0  0
    3.7320    2.1640    0.0000 C   0  0
  1 14  2  0
  2 15  2  0
  3 17  1  0
  4 17  2  0
  5  8  1  0
  5 13  1  0
  5 15  1  0
  6 14  1  0
  6 15  1  0
 16  7  1  1
  8  9  1  0
  8 12  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 13 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03240

> <Synonyms>
(S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid

> <Origin>
Drug

> <PreferredName>
(S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid

> <Canonical_Smiles>
N[C@@H](CN1C(=O)NC(=O)C2=C1CCC2)C(=O)O

> <MMDid>
37497

> <Molecular_Formula>
C10H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.090607

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
    2.2330    0.0520    0.0000 C   0  0
    1.5180   -0.3610    0.0000 C   0  0
    0.8040    0.0520    0.0000 C   0  0
    0.0890   -0.3610    0.0000 C   0  0
   -0.6250    0.0520    0.0000 C   0  0
   -0.6250    0.8770    0.0000 N   0  0
   -1.3400   -0.3610    0.0000 C   0  0
   -2.0540    0.0520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03241

> <Synonyms>
1-Amino-1-Carbonyl Pentane

> <Origin>
Drug

> <PreferredName>
1-Amino-1-Carbonyl Pentane

> <Canonical_Smiles>
CCCCC(N)C=O

> <MMDid>
37498

> <Molecular_Formula>
C6H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.099714

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -0.9780   -3.1260    0.0000 N   0  0
   -0.9780   -2.3010    0.0000 C   0  0
   -0.2630   -1.8890    0.0000 C   0  0
   -0.2630   -1.0640    0.0000 C   0  0
   -0.9780   -0.6510    0.0000 C   0  0
   -0.9780    0.1740    0.0000 O   0  0
   -0.2630    0.5860    0.0000 C   0  0
    0.4510    0.1740    0.0000 O   0  0
    1.1660    0.5860    0.0000 C   0  0
    1.8800    0.1740    0.0000 C   0  0
    1.8800   -0.6510    0.0000 O   0  0
    1.1660    1.4110    0.0000 C   0  0
    1.8800    1.8240    0.0000 O   0  0
    0.4510    1.8240    0.0000 C   0  0
    0.4510    2.6490    0.0000 O   0  0
   -0.2630    1.4110    0.0000 C   0  0
   -0.9780    1.8240    0.0000 O   0  0
   -1.6920   -1.0640    0.0000 C   0  0
   -1.6920   -1.8890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 19  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 18  2  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03242

> <Synonyms>
P-Aminophenyl-Alpha-D-Galactopyranoside

> <Origin>
Drug

> <PreferredName>
P-Aminophenyl-Alpha-D-Galactopyranoside

> <Canonical_Smiles>
Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1

> <MMDid>
37499

> <Molecular_Formula>
C12H17NO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.105589

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.6350   -1.8330    0.0000 N   0  3
   -0.0790   -1.4210    0.0000 C   0  0
   -0.0790   -0.5960    0.0000 C   0  0
    0.6350   -0.1830    0.0000 C   0  0
    0.6350    0.6420    0.0000 C   0  0
   -0.0790    1.0540    0.0000 C   0  0
   -0.0790    1.8790    0.0000 F   0  0
   -0.7940    0.6420    0.0000 C   0  0
   -0.7940   -0.1830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03243

> <Synonyms>
4-Fluorobenzylamine

> <Origin>
Drug

> <PreferredName>
4-Fluorobenzylamine

> <Canonical_Smiles>
[NH3+]Cc1ccc(F)cc1

> <MMDid>
37500

> <Molecular_Formula>
C7H9FN

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
126.0724512

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
   -1.8270    1.0130    0.0000 C   0  0
   -1.7440    0.1920    0.0000 C   0  0
   -2.4130   -0.2900    0.0000 C   0  0
   -0.9910   -0.1460    0.0000 C   0  0
   -0.3220    0.3360    0.0000 C   0  0
    0.4300   -0.0020    0.0000 N   0  0
    0.5990   -0.8100    0.0000 C   0  0
    1.4190   -0.8990    0.0000 C   0  0
    1.8290   -1.6160    0.0000 C   0  0
    1.4140   -2.3280    0.0000 N   0  0
    1.7580   -0.1470    0.0000 N   0  0
    1.1460    0.4070    0.0000 N   0  0
   -0.4050    1.1570    0.0000 C   0  0
    0.2640    1.6390    0.0000 O   0  0
   -1.1570    1.4950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 12  1  0
  7  8  2  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03244

> <Synonyms>
(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid

> <Origin>
Drug

> <PreferredName>
(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid

> <Canonical_Smiles>
CC(C)CC(C(=O)O)n1cc(CN)nn1

> <MMDid>
37501

> <Molecular_Formula>
C9H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.127326

$$$$

  SciTegic01210910592D

 56 58  0  0  1  0            999 V2000
    3.2190   -0.6470    0.0000 C   0  0
    2.3980   -0.5600    0.0000 C   0  0
    1.5780   -0.4740    0.0000 C   0  0
    2.4850    0.2600    0.0000 C   0  0
    3.2380    0.5960    0.0000 O   0  0
    3.3240    1.4160    0.0000 P   0  0
    4.1450    1.3300    0.0000 O   0  0
    2.5040    1.5020    0.0000 O   0  0
    3.4110    2.2370    0.0000 O   0  0
    2.7430    2.7220    0.0000 P   0  0
    3.2280    3.3890    0.0000 O   0  0
    2.2580    2.0540    0.0000 O   0  0
    2.0760    3.2060    0.0000 O   0  0
    1.3220    2.8710    0.0000 C   0  0
    0.6550    3.3560    0.0000 C   0  0
    0.6550    4.1810    0.0000 O   0  0
   -0.1300    4.4360    0.0000 C   0  0
   -0.6150    3.7680    0.0000 C   0  0
   -1.4400    3.7680    0.0000 O   0  0
   -0.1300    3.1010    0.0000 C   0  0
   -0.3850    2.3160    0.0000 O   0  0
   -1.1920    2.1450    0.0000 P   0  0
   -1.0200    1.3380    0.0000 O   0  0
   -1.3630    2.9520    0.0000 O   0  0
   -1.9990    1.9730    0.0000 O   0  0
   -0.3850    5.2200    0.0000 N   0  0
    0.1000    5.8880    0.0000 C   0  0
   -0.3850    6.5550    0.0000 N   0  0
   -1.1700    6.3000    0.0000 C   0  0
   -1.8840    6.7130    0.0000 C   0  0
   -1.8840    7.5380    0.0000 N   0  0
   -2.5980    6.3000    0.0000 N   0  0
   -2.5980    5.4750    0.0000 C   0  0
   -1.8840    5.0630    0.0000 N   0  0
   -1.1700    5.4750    0.0000 C   0  0
    2.3120   -1.3810    0.0000 C   0  0
    2.9800   -1.8660    0.0000 O   0  0
    1.5580   -1.7160    0.0000 C   0  0
    0.8910   -1.2320    0.0000 O   0  0
    1.4720   -2.5370    0.0000 N   0  0
    0.7180   -2.8720    0.0000 C   0  0
    0.6320   -3.6930    0.0000 C   0  0
   -0.1210   -4.0280    0.0000 C   0  0
   -0.7890   -3.5440    0.0000 O   0  0
   -0.2080   -4.8490    0.0000 N   0  0
   -0.9610   -5.1850    0.0000 C   0  0
   -1.0480   -6.0050    0.0000 C   0  0
   -1.8010   -6.3410    0.0000 S   0  0
   -1.8880   -7.1610    0.0000 C   0  0
   -1.2200   -7.6460    0.0000 O   0  0
   -2.6410   -7.4970    0.0000 C   0  0
   -2.7270   -8.3170    0.0000 C   0  0
   -3.4810   -8.6530    0.0000 C   0  0
   -3.5670   -9.4730    0.0000 N   0  0
   -2.9000   -9.9580    0.0000 O   0  0
   -4.3210   -9.8090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03245

> <Synonyms>
S-4-Nitrobutyryl-Coa

> <Origin>
Drug

> <PreferredName>
S-4-Nitrobutyryl-Coa

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCN(=O)O

> <MMDid>
37502

> <Molecular_Formula>
C25H42N8O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
883.149984

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -0.8950    1.3110    0.0000 C   0  0
   -0.2320    0.8200    0.0000 C   0  0
   -0.3270    0.0000    0.0000 C   0  0
    0.3360   -0.4920    0.0000 O   0  0
    1.0930   -0.1640    0.0000 P   0  0
    0.7650    0.5930    0.0000 O   0  0
    1.4200   -0.9210    0.0000 O   0  0
    1.8500    0.1640    0.0000 O   0  0
   -1.0840   -0.3280    0.0000 C   0  0
   -1.1790   -1.1470    0.0000 O   0  0
   -1.7460    0.1640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03248

> <Synonyms>
2-(Phosphonooxy)Butanoic Acid

> <Origin>
Drug

> <PreferredName>
2-(Phosphonooxy)Butanoic Acid

> <Canonical_Smiles>
CCC(OP(=O)(O)O)C(=O)O

> <MMDid>
37503

> <Molecular_Formula>
C4H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.013677

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   -0.8960   -1.7170    0.0000 C   0  0
   -0.0890   -1.5460    0.0000 O   0  0
    0.1660   -0.7610    0.0000 C   0  0
    0.9510   -0.5060    0.0000 C   0  0
    1.6180   -0.9910    0.0000 C   0  0
    0.9510    0.3190    0.0000 C   0  0
    1.6180    0.8040    0.0000 C   0  0
    2.3720    0.4680    0.0000 O   0  0
    3.0400    0.9530    0.0000 P   0  0
    2.5550    1.6200    0.0000 O   0  0
    3.5240    0.2860    0.0000 O   0  0
    3.7070    1.4380    0.0000 O   0  0
    0.1660    0.5740    0.0000 O   0  0
   -0.3180   -0.0940    0.0000 C   0  0
   -1.1440   -0.0940    0.0000 N   0  0
   -1.5560    0.6210    0.0000 C   0  0
   -2.3810    0.6210    0.0000 C   0  0
   -2.7940    1.3350    0.0000 C   0  0
   -2.7940   -0.0940    0.0000 C   0  0
   -3.6180   -0.0940    0.0000 O   0  0
   -2.3810   -0.8080    0.0000 N   0  0
   -1.5560   -0.8080    0.0000 C   0  0
   -1.1440   -1.5230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 22  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03249

> <Synonyms>
2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate

> <Canonical_Smiles>
COC1C(C)C(COP(=O)(O)O)OC1N2C=C(C)C(=O)NC2=O

> <MMDid>
37504

> <Molecular_Formula>
C12H19N2O8P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.087905

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    3.6390   -0.8200    0.0000 C   0  0
    2.9250   -0.4070    0.0000 C   0  0
    2.9250    0.4180    0.0000 C   0  0
    2.2100    0.8300    0.0000 C   0  0
    1.4960    0.4180    0.0000 C   0  0
    0.7110    0.6730    0.0000 S   0  0
    0.2260    0.0050    0.0000 C   0  0
    0.7110   -0.6620    0.0000 N   0  0
    1.4960   -0.4070    0.0000 C   0  0
    2.2100   -0.8200    0.0000 C   0  0
   -0.5990    0.0050    0.0000 C   0  0
   -1.0110    0.7200    0.0000 O   0  0
   -1.8360    0.7200    0.0000 C   0  0
   -2.2490    1.4340    0.0000 C   0  0
   -1.8360    2.1490    0.0000 O   0  0
   -2.2490    0.0050    0.0000 C   0  0
   -3.0740    0.0050    0.0000 O   0  0
   -1.8360   -0.7090    0.0000 C   0  0
   -2.2490   -1.4240    0.0000 O   0  0
   -1.0110   -0.7090    0.0000 C   0  0
   -0.5990   -1.4240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03250

> <Synonyms>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole

> <Origin>
Drug

> <PreferredName>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole

> <Canonical_Smiles>
Cc1ccc2sc(nc2c1)C3OC(CO)C(O)C(O)C3O

> <MMDid>
37505

> <Molecular_Formula>
C14H17NO5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.082745

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
   -1.6390    2.5400    0.0000 N   0  0
   -2.0520    1.8260    0.0000 C   0  0
   -2.8770    1.8260    0.0000 N   0  0
   -1.6390    1.1110    0.0000 N   0  0
   -0.8140    1.1110    0.0000 C   0  0
   -0.4020    0.3970    0.0000 C   0  0
    0.4230    0.3970    0.0000 C   0  0
    0.8360   -0.3180    0.0000 C   0  0
    1.6610   -0.3180    0.0000 N   0  0
    2.0730    0.3970    0.0000 C   0  0
    1.6610    1.1110    0.0000 O   0  0
    2.8980    0.3970    0.0000 C   0  0
    3.3830   -0.2700    0.0000 C   0  0
    4.1680   -0.0160    0.0000 C   0  0
    4.1680    0.8090    0.0000 C   0  0
    3.3830    1.0640    0.0000 C   0  0
    0.4230   -1.0320    0.0000 C   0  0
    0.8360   -1.7460    0.0000 O   0  0
   -0.4020   -1.0320    0.0000 C   0  0
   -0.8870   -0.3650    0.0000 S   0  0
   -1.6710   -0.6200    0.0000 C   0  0
   -2.3860   -0.2070    0.0000 C   0  0
   -3.1000   -0.6200    0.0000 C   0  0
   -3.1000   -1.4440    0.0000 C   0  0
   -2.3860   -1.8570    0.0000 C   0  0
   -1.6710   -1.4440    0.0000 C   0  0
   -0.8870   -1.7000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 27  2  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03251

> <Synonyms>
RWJ-51084

> <Origin>
Drug

> <PreferredName>
RWJ-51084

> <Canonical_Smiles>
NC(=N)NCCCC(NC(=O)C1CCCC1)C(=O)c2nc3ccccc3s2

> <MMDid>
37506

> <Molecular_Formula>
C19H25N5O2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.172896

$$$$

  SciTegic01210910592D

  7  7  0  0  1  0            999 V2000
   -1.5670   -0.0750    0.0000 N   0  0
   -0.9330    0.4520    0.0000 C   0  0
   -0.1590    0.1670    0.0000 C   0  0
    0.0660   -0.6270    0.0000 C   0  0
    0.8900   -0.6590    0.0000 C   0  0
    1.1750    0.1150    0.0000 C   0  0
    0.5270    0.6260    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03253

> <Synonyms>
(2s)-Pyrrolidin-2-Ylmethylamine

> <Origin>
Drug

> <PreferredName>
(2s)-Pyrrolidin-2-Ylmethylamine

> <Canonical_Smiles>
NCC1CCCN1

> <MMDid>
37507

> <Molecular_Formula>
C5H12N2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
100.100048

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.0660   -0.6670    0.0000 N   0  0
    1.8510   -0.4120    0.0000 C   0  0
    1.8510    0.4120    0.0000 N   0  0
    1.0660    0.6670    0.0000 C   0  0
    0.5810    0.0000    0.0000 C   0  0
   -0.2440    0.0000    0.0000 C   0  0
   -0.6560    0.7140    0.0000 C   0  0
   -1.4820    0.7140    0.0000 C   0  0
   -1.8940    0.0000    0.0000 C   0  0
   -1.4820   -0.7140    0.0000 C   0  0
   -0.6560   -0.7140    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03254

> <Synonyms>
4-Phenyl-1h-Imidazole

> <Origin>
Drug

> <PreferredName>
4-Phenyl-1h-Imidazole

> <Canonical_Smiles>
c1ccc(cc1)c2c[nH]cn2

> <MMDid>
37508

> <Molecular_Formula>
C9H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.068748

$$$$

  SciTegic01210910592D

 21 21  0  0  1  0            999 V2000
    1.0700   -2.5520    0.0000 C   0  0
    1.2560   -1.7480    0.0000 O   0  0
    0.6530   -1.1850    0.0000 C   0  0
   -0.1360   -1.4260    0.0000 O   0  0
    0.8390   -0.3820    0.0000 C   0  0
    1.5990   -0.0600    0.0000 C   0  0
    1.5270    0.7620    0.0000 C   0  0
    0.7240    0.9480    0.0000 O   0  0
    0.2980    0.2420    0.0000 C   0  0
   -0.5240    0.1700    0.0000 C   0  0
   -0.8730   -0.5770    0.0000 C   0  0
   -1.6950   -0.6490    0.0000 C   0  0
   -2.1680    0.0280    0.0000 C   0  0
   -2.0440   -1.3960    0.0000 C   0  0
   -0.9960    0.8460    0.0000 N   0  0
   -1.8180    0.7750    0.0000 C   0  0
   -2.4940    0.3020    0.0000 C   0  0
   -2.2910    1.4510    0.0000 O   0  0
    2.1500    1.3030    0.0000 C   0  0
    1.9940    2.1130    0.0000 O   0  0
    2.9300    1.0340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03257

> <Synonyms>
5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid

> <Origin>
Drug

> <PreferredName>
5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid

> <Canonical_Smiles>
COC(=O)C1CC(OC1C(CC(C)C)NC(=O)C)C(=O)O

> <MMDid>
37509

> <Molecular_Formula>
C14H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.152539

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    1.0720   -2.0620    0.0000 O   0  0
    1.0720   -1.2380    0.0000 C   0  0
    1.7860   -0.8250    0.0000 C   0  0
    1.7860    0.0000    0.0000 C   0  0
    1.0720    0.4120    0.0000 C   0  0
    0.3570    0.0000    0.0000 C   0  0
    0.3570   -0.8250    0.0000 C   0  0
   -0.3570   -1.2380    0.0000 O   0  0
   -0.3570    0.4120    0.0000 C   0  0
   -0.3570    1.2380    0.0000 C   0  0
    0.3570    1.6500    0.0000 Cl  0  0
   -1.0720    1.6500    0.0000 C   0  0
   -1.7860    1.2380    0.0000 C   0  0
   -1.7860    0.4120    0.0000 C   0  0
   -1.0720    0.0000    0.0000 C   0  0
   -1.0720   -0.8250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 15  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03259

> <Synonyms>
2',6'-Dichloro-Biphenyl-2,6-Diol

> <Origin>
Drug

> <PreferredName>
2',6'-Dichloro-Biphenyl-2,6-Diol

> <Canonical_Smiles>
Oc1cccc(c1O)c2c(Cl)cccc2Cl

> <MMDid>
37510

> <Molecular_Formula>
C12H8Cl2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.99013542

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    3.1330    0.9840    0.0000 N   0  0
    3.1330    0.1590    0.0000 S   0  0
    3.1330   -0.6660    0.0000 O   0  0
    3.9580    0.1590    0.0000 O   0  0
    2.3080    0.1590    0.0000 C   0  0
    1.8230    0.8260    0.0000 S   0  0
    1.0380    0.5720    0.0000 C   0  0
    1.0380   -0.2540    0.0000 C   0  0
    0.3240   -0.6660    0.0000 C   0  0
   -0.3910   -0.2540    0.0000 C   0  0
   -1.1050   -0.6660    0.0000 C   0  0
   -1.1050   -1.4910    0.0000 N   0  0
   -1.8200   -1.9040    0.0000 C   0  0
   -1.8200   -2.7280    0.0000 C   0  0
   -1.1050   -3.1410    0.0000 O   0  0
   -0.3910   -2.7280    0.0000 C   0  0
   -0.3910   -1.9040    0.0000 C   0  0
   -0.3910    0.5720    0.0000 N   0  0
   -1.1050    0.9840    0.0000 C   0  0
   -1.1050    1.8090    0.0000 C   0  0
   -1.8200    2.2220    0.0000 C   0  0
   -2.5340    1.8090    0.0000 C   0  0
   -2.5340    0.9840    0.0000 C   0  0
   -3.2480    0.5720    0.0000 O   0  0
   -1.8200    0.5720    0.0000 C   0  0
    0.3240    0.9840    0.0000 S   0  0
    0.0800    1.7720    0.0000 O   0  0
    0.5680    1.7720    0.0000 O   0  0
    1.8230   -0.5080    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 29  2  0
  6  7  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 29  1  0
  9 10  2  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 26 27  2  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03262

> <Synonyms>
Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

> <Origin>
Drug

> <PreferredName>
Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

> <Canonical_Smiles>
NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c4cccc(O)c4)S(=O)(=O)c2s1

> <MMDid>
37511

> <Molecular_Formula>
C17H19N3O6S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.0436

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   -0.6210   -1.9730    0.0000 O   0  0
   -1.3360   -1.5600    0.0000 C   0  0
   -1.3360   -0.7350    0.0000 C   0  0
   -0.6210   -0.3230    0.0000 O   0  0
   -0.6210    0.5020    0.0000 C   0  0
    0.0930    0.9150    0.0000 S   0  0
    0.8080    0.5020    0.0000 C   0  0
    0.8080   -0.3230    0.0000 C   0  0
    0.0930   -0.7350    0.0000 C   0  0
    0.0930   -1.5600    0.0000 O   0  0
    1.5220   -0.7350    0.0000 O   0  0
    2.2370   -0.3230    0.0000 C   0  0
    2.9510   -0.7350    0.0000 O   0  0
    2.2370    0.5020    0.0000 C   0  0
    2.9510    0.9150    0.0000 O   0  0
    1.5220    0.9150    0.0000 C   0  0
    1.5220    1.7400    0.0000 O   0  0
   -1.3360    0.9150    0.0000 C   0  0
   -1.3360    1.7400    0.0000 O   0  0
   -2.0500    0.5020    0.0000 C   0  0
   -2.7650    0.9150    0.0000 O   0  0
   -2.0500   -0.3230    0.0000 C   0  0
   -2.7650   -0.7350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03263

> <Synonyms>
Thiocellobiose

> <Origin>
Drug

> <PreferredName>
Thiocellobiose

> <Canonical_Smiles>
OCC1OC(SC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O

> <MMDid>
37512

> <Molecular_Formula>
C12H22O10S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.093371

$$$$

  SciTegic01210910592D

 61 63  0  0  1  0            999 V2000
   -6.3350  -12.2640    0.0000 C   0  0
   -5.5810  -11.9290    0.0000 C   0  0
   -5.4950  -11.1080    0.0000 C   0  0
   -4.7420  -10.7730    0.0000 C   0  0
   -4.6550   -9.9520    0.0000 C   0  0
   -3.9020   -9.6170    0.0000 C   0  0
   -3.8150   -8.7960    0.0000 C   0  0
   -3.0620   -8.4610    0.0000 C   0  0
   -2.9750   -7.6400    0.0000 C   0  0
   -2.2220   -7.3050    0.0000 C   0  0
   -2.1360   -6.4840    0.0000 C   0  0
   -1.3820   -6.1490    0.0000 C   0  0
   -0.7140   -6.6340    0.0000 O   0  0
   -1.2960   -5.3280    0.0000 S   0  0
   -0.5420   -4.9930    0.0000 C   0  0
   -0.4560   -4.1720    0.0000 C   0  0
    0.2980   -3.8370    0.0000 N   0  0
    0.3840   -3.0160    0.0000 C   0  0
   -0.2830   -2.5310    0.0000 O   0  0
    1.1380   -2.6800    0.0000 C   0  0
    1.2240   -1.8600    0.0000 C   0  0
    1.9780   -1.5240    0.0000 N   0  0
    2.0640   -0.7040    0.0000 C   0  0
    1.3970   -0.2190    0.0000 O   0  0
    2.8180   -0.3680    0.0000 C   0  0
    3.4850   -0.8530    0.0000 O   0  0
    2.9040    0.4520    0.0000 C   0  0
    3.7240    0.3660    0.0000 C   0  0
    2.0840    0.5380    0.0000 C   0  0
    2.9900    1.2720    0.0000 C   0  0
    3.7440    1.6080    0.0000 O   0  0
    3.8300    2.4290    0.0000 P   0  0
    4.6510    2.3420    0.0000 O   0  0
    3.0100    2.5150    0.0000 O   0  0
    3.9160    3.2490    0.0000 O   0  0
    3.2490    3.7340    0.0000 P   0  0
    3.7340    4.4010    0.0000 O   0  0
    2.7640    3.0660    0.0000 O   0  0
    2.5820    4.2190    0.0000 O   0  0
    1.8280    3.8830    0.0000 C   0  0
    1.1600    4.3680    0.0000 C   0  0
    1.1600    5.1930    0.0000 O   0  0
    0.3760    5.4480    0.0000 C   0  0
   -0.1090    4.7810    0.0000 C   0  0
   -0.9340    4.7810    0.0000 O   0  0
    0.3760    4.1130    0.0000 C   0  0
    0.1210    3.3290    0.0000 O   0  0
   -0.6860    3.1570    0.0000 P   0  0
   -0.5150    2.3500    0.0000 O   0  0
   -0.8580    3.9640    0.0000 O   0  0
   -1.4930    2.9860    0.0000 O   0  0
    0.1210    6.2330    0.0000 N   0  0
    0.6060    6.9000    0.0000 C   0  0
    0.1210    7.5680    0.0000 N   0  0
   -0.6640    7.3130    0.0000 C   0  0
   -1.3780    7.7250    0.0000 C   0  0
   -1.3780    8.5500    0.0000 N   0  0
   -2.0930    7.3130    0.0000 N   0  0
   -2.0930    6.4880    0.0000 C   0  0
   -1.3780    6.0750    0.0000 N   0  0
   -0.6640    6.4880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 46  1  0
 42 43  1  0
 43 44  1  0
 43 52  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  2  0
 52 53  1  0
 52 61  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 61  2  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03264

> <Synonyms>
Dodecyl-Coa

> <Origin>
Drug

> <PreferredName>
Dodecyl-Coa

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
37513

> <Molecular_Formula>
C33H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.28228

$$$$

  SciTegic01210910592D

 29 31  0  0  0  0            999 V2000
   -0.0230   -3.8470    0.0000 C   0  0
    0.6920   -3.4340    0.0000 C   0  0
    0.6920   -2.6090    0.0000 C   0  0
    1.4060   -2.1970    0.0000 C   0  0
    1.4060   -1.3720    0.0000 N   0  0
    2.1210   -0.9590    0.0000 C   0  0
    2.8350   -1.3720    0.0000 O   0  0
    2.1210   -0.1340    0.0000 N   0  0
    2.8350    0.2780    0.0000 C   0  0
    3.5500   -0.1340    0.0000 C   0  0
    4.2640    0.2780    0.0000 C   0  0
    1.4060    0.2780    0.0000 C   0  0
    1.4060    1.1030    0.0000 O   0  0
    0.6920   -0.1340    0.0000 C   0  0
   -0.0930    0.1210    0.0000 N   0  0
   -0.5780   -0.5470    0.0000 C   0  0
   -1.4030   -0.5470    0.0000 C   0  0
   -1.8150    0.1680    0.0000 C   0  0
   -1.4030    0.8820    0.0000 C   0  0
   -1.8150    1.5970    0.0000 C   0  0
   -2.6400    1.5970    0.0000 C   0  0
   -3.0530    2.3110    0.0000 N   0  0
   -2.6400    3.0260    0.0000 C   0  0
   -1.8150    3.0260    0.0000 C   0  0
   -3.0530    3.7400    0.0000 O   0  0
   -3.0530    0.8820    0.0000 C   0  0
   -2.6400    0.1680    0.0000 C   0  0
   -0.0930   -1.2140    0.0000 N   0  0
    0.6920   -0.9590    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 29  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 29  2  0
 15 16  2  0
 16 17  1  0
 16 28  1  0
 17 18  1  0
 18 19  1  0
 18 27  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03267

> <Synonyms>
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

> <Origin>
Drug

> <PreferredName>
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

> <Canonical_Smiles>
CCCCN1C(=O)N(CC=C)C(=O)c2nc(Cc3ccc(NC(=O)C)cc3)[nH]c12

> <MMDid>
37514

> <Molecular_Formula>
C21H25N5O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.19574

$$$$

  SciTegic01210910592D

 41 44  0  0  1  0            999 V2000
   -0.6940    3.5890    0.0000 C   0  0
   -0.2820    2.8740    0.0000 C   0  0
    0.4330    3.2870    0.0000 O   0  0
   -0.2820    2.0500    0.0000 N   0  0
   -0.9960    1.6370    0.0000 C   0  0
   -1.7110    2.0500    0.0000 C   0  0
   -1.7110    2.8740    0.0000 C   0  0
   -0.9960    3.2870    0.0000 C   0  0
   -0.9960    4.1120    0.0000 C   0  0
   -1.7110    4.5240    0.0000 C   0  0
   -1.7110    5.3500    0.0000 C   0  0
   -2.4250    5.7620    0.0000 O   0  0
   -0.9960    5.7620    0.0000 O   0  0
   -2.4250    4.1120    0.0000 C   0  0
   -3.1400    4.5240    0.0000 C   0  0
   -3.1400    5.3500    0.0000 O   0  0
   -2.4250    3.2870    0.0000 C   0  0
   -0.9960    0.8120    0.0000 C   0  0
   -1.7110    0.4000    0.0000 O   0  0
   -0.2820    0.4000    0.0000 N   0  0
   -0.2820   -0.4260    0.0000 C   0  0
   -1.0250   -0.7840    0.0000 C   0  0
   -1.2080   -1.5880    0.0000 C   0  0
   -0.6940   -2.2330    0.0000 C   0  0
    0.1310   -2.2330    0.0000 C   0  0
    0.6450   -1.5880    0.0000 N   0  0
    1.4500   -1.7710    0.0000 C   0  0
    1.6930   -2.5600    0.0000 C   0  0
    1.1320   -3.1640    0.0000 C   0  0
    1.3750   -3.9530    0.0000 C   0  0
    2.1790   -4.1360    0.0000 C   0  0
    2.7400   -3.5320    0.0000 C   0  0
    2.4970   -2.7430    0.0000 C   0  0
    2.4220   -4.9250    0.0000 C   0  0
    1.8610   -5.5300    0.0000 C   0  0
    2.1040   -6.3180    0.0000 C   0  0
    2.9090   -6.5020    0.0000 C   0  0
    3.4700   -5.8970    0.0000 C   0  0
    3.2270   -5.1080    0.0000 C   0  0
    0.4620   -0.7840    0.0000 C   0  0
    1.1070   -0.2690    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 17  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 14  2  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 17  1  0
 15 16  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 40  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 40  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03268

> <Synonyms>
RU82197

> <Origin>
Drug

> <PreferredName>
RU82197

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(C(=O)O)c(C=O)c1)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
37515

> <Molecular_Formula>
C32H33N3O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.236937

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
    0.8250   -0.8940    0.0000 N   0  0
    0.0000   -0.8940    0.0000 S   0  0
   -0.8250   -0.8940    0.0000 O   0  0
    0.0000   -1.7190    0.0000 O   0  0
    0.0000   -0.0690    0.0000 C   0  0
    0.7140    0.3440    0.0000 C   0  0
    1.4290   -0.0690    0.0000 F   0  0
    0.7140    1.1690    0.0000 C   0  0
    0.0000    1.5810    0.0000 C   0  0
   -0.7140    1.1690    0.0000 C   0  0
   -0.7140    0.3440    0.0000 C   0  0
   -1.4290   -0.0690    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03270

> <Synonyms>
2,6-Difluorobenzenesulfonamide

> <Origin>
Drug

> <PreferredName>
2,6-Difluorobenzenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1c(F)cccc1F

> <MMDid>
37516

> <Molecular_Formula>
C6H5F2NO2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.0009064

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   -1.2970   -2.1110    0.0000 C   0  0
   -1.0420   -1.3260    0.0000 N   0  0
   -0.2580   -1.0720    0.0000 N   0  0
   -0.2580   -0.2460    0.0000 C   0  0
   -1.0420    0.0080    0.0000 C   0  0
   -1.2970    0.7930    0.0000 Br  0  0
   -1.5270   -0.6590    0.0000 C   0  0
   -2.3520   -0.6590    0.0000 C   0  0
   -2.3520   -1.4840    0.0000 F   0  0
   -2.3520    0.1660    0.0000 F   0  0
   -3.1770   -0.6590    0.0000 F   0  0
    0.4100    0.2380    0.0000 C   0  0
    1.1640   -0.0970    0.0000 C   0  0
    1.8310    0.3880    0.0000 C   0  0
    2.5850    0.0520    0.0000 C   0  0
    3.2520    0.5370    0.0000 O   0  0
    2.6710   -0.7680    0.0000 O   0  0
    1.7450    1.2080    0.0000 C   0  0
    2.4120    1.6930    0.0000 Cl  0  0
    0.9910    1.5440    0.0000 C   0  0
    0.3240    1.0590    0.0000 C   0  0
   -0.4300    1.3940    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 14 15  1  0
 14 18  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03272

> <Synonyms>
4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol

> <Origin>
Drug

> <PreferredName>
4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol

> <Canonical_Smiles>
Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(=O)O)c(Cl)cc2F

> <MMDid>
37517

> <Molecular_Formula>
C12H6BrClF4N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.92373111

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    1.2340   -2.7290    0.0000 N   0  0
    1.2340   -1.9040    0.0000 C   0  0
    1.9480   -1.4920    0.0000 N   0  0
    1.9480   -0.6660    0.0000 C   0  0
    1.2340   -0.2540    0.0000 N   0  0
    0.5190   -0.6660    0.0000 C   0  0
   -0.2650   -0.4120    0.0000 N   0  0
   -0.7500   -1.0790    0.0000 C   0  0
   -0.2650   -1.7460    0.0000 N   0  0
    0.5190   -1.4920    0.0000 C   0  0
   -0.5200    0.3730    0.0000 C   0  0
   -0.0350    1.0400    0.0000 O   0  0
   -0.5200    1.7080    0.0000 C   0  0
   -0.2650    2.4930    0.0000 C   0  0
    0.5420    2.6640    0.0000 O   0  0
   -1.3050    1.4530    0.0000 C   0  0
   -1.9720    1.9380    0.0000 O   0  0
   -1.3050    0.6280    0.0000 C   0  0
   -1.9720    0.1430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03273

> <Synonyms>
3'-Oxo-Adenosine

> <Origin>
Drug

> <PreferredName>
3'-Oxo-Adenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(CO)C(=O)C3O

> <MMDid>
37518

> <Molecular_Formula>
C10H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.081105

$$$$

  SciTegic01210910592D

 15 16  0  0  1  0            999 V2000
   -1.3420   -2.2020    0.0000 C   0  0
   -1.0870   -1.4170    0.0000 C   0  0
   -0.3020   -1.1620    0.0000 O   0  0
   -0.3020   -0.3370    0.0000 C   0  0
   -1.0870   -0.0820    0.0000 C   0  0
   -1.5720   -0.7500    0.0000 C   0  0
   -2.3970   -0.7500    0.0000 O   0  0
    0.3650    0.1480    0.0000 N   0  0
    1.1190   -0.1880    0.0000 C   0  0
    1.7860    0.2970    0.0000 C   0  0
    1.7000    1.1170    0.0000 C   0  0
    2.3680    1.6020    0.0000 O   0  0
    0.9460    1.4530    0.0000 N   0  0
    0.2790    0.9680    0.0000 C   0  0
   -0.4750    1.3040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 14  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03274

> <Synonyms>
2'-5'dideoxyuridine

> <Origin>
Drug

> <PreferredName>
2'-5'dideoxyuridine

> <Canonical_Smiles>
CC1OC(CC1O)N2C=CC(=O)NC2=O

> <MMDid>
37519

> <Molecular_Formula>
C9H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.079708

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.1020    1.0020    0.0000 N   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 S   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 N   0  0
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03275

> <Synonyms>
2-Amino-3-Mercapto-Propionamide

> <Origin>
Drug

> <PreferredName>
2-Amino-3-Mercapto-Propionamide

> <Canonical_Smiles>
NC(CS)C(=O)N

> <MMDid>
37520

> <Molecular_Formula>
C3H8N2OS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.035734

$$$$

  SciTegic01210910592D

 49 53  0  0  1  0            999 V2000
    2.8660   -4.7920    0.0000 P   0  0
    6.3300    1.2080    0.0000 O   0  0
    2.0000    1.7080    0.0000 O   0  0
    7.2060    1.0010    0.0000 O   0  0
    6.1710    4.8650    0.0000 O   0  0
    3.3660   -5.6580    0.0000 O   0  0
    2.0000   -5.2920    0.0000 O   0  0
    2.3660   -3.9260    0.0000 O   0  0
    3.7320    1.7080    0.0000 N   0  0
    5.7230    2.6740    0.0000 N   0  0
    7.8140    1.4670    0.0000 N   0  0
    7.8440    5.3130    0.0000 N   0  0
    4.5980    1.2080    0.0000 C   0  0
    3.7320    0.7080    0.0000 C   0  0
    5.4640    0.7080    0.0000 C   0  0
    3.7320   -0.2920    0.0000 C   0  0
    5.4640   -0.2920    0.0000 C   0  0
    4.5980   -0.7920    0.0000 C   0  0
    5.4640    1.7080    0.0000 C   0  0
    2.8660    1.2080    0.0000 C   0  0
    6.6890    2.9330    0.0000 C   0  0  1  0  0  0
    2.8660    0.2080    0.0000 C   0  0
    3.7320   -0.2920    0.0000 C   0  0  2  0  0  0
    7.3650   -0.2060    0.0000 C   0  0  1  0  0  0
    7.3960    3.6400    0.0000 C   0  0
    6.9480    1.9670    0.0000 C   0  0
    8.0720    0.5010    0.0000 C   0  0
    6.3300    0.2080    0.0000 C   0  0
    7.6240   -1.1720    0.0000 C   0  0
    4.5980    0.2080    0.0000 C   0  0
    3.7320   -1.2920    0.0000 C   0  0
    5.4640   -0.2920    0.0000 C   0  0
    8.5900   -1.4310    0.0000 C   0  0
    7.1370    4.6060    0.0000 C   0  0
    2.8660   -1.7920    0.0000 C   0  0
    4.5980   -1.7920    0.0000 C   0  0
    8.8490   -2.3970    0.0000 C   0  0
    9.2970   -0.7240    0.0000 C   0  0
    2.8660   -2.7920    0.0000 C   0  0
    4.5980   -2.7920    0.0000 C   0  0
    3.7320   -3.2920    0.0000 C   0  0
    9.8150   -2.6560    0.0000 C   0  0
    8.1010   -3.1220    0.0000 C   0  0
   10.2630   -0.9820    0.0000 C   0  0
    3.7320   -4.2920    0.0000 C   0  0
   10.5220   -1.9480    0.0000 C   0  0
   10.1000   -3.6570    0.0000 C   0  0
    8.3630   -4.1300    0.0000 C   0  0
    9.3690   -4.4000    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  1 45  1  0
  2 19  2  0
  3 20  2  0
  4 26  2  0
  5 34  2  0
  9 13  1  0
  9 20  1  0
 10 19  1  0
 10 21  1  0
 11 26  1  0
 11 27  1  0
 12 34  1  0
 13 14  1  0
 13 15  1  0
 13 19  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
 20 22  1  0
 21 25  1  1
 21 26  1  0
 23 22  1  0
 23 30  1  0
 23 31  1  6
 24 27  1  0
 24 28  1  0
 24 29  1  6
 25 34  1  0
 28 32  1  0
 29 33  1  0
 30 32  2  0
 31 35  2  0
 31 36  1  0
 33 37  2  0
 33 38  1  0
 35 39  1  0
 36 40  2  0
 37 42  1  0
 37 43  1  0
 38 44  2  0
 39 41  2  0
 40 41  1  0
 41 45  1  0
 42 46  2  0
 42 47  1  0
 43 48  2  0
 44 46  1  0
 47 49  2  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03276

> <Synonyms>
4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid

> <Origin>
Drug

> <PreferredName>
4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid

> <Canonical_Smiles>
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@@H](Cc3cccc4ccccc34)CNC1=O)c5ccc(CP(=O)(O)O)cc5

> <MMDid>
37521

> <Molecular_Formula>
C37H45N4O7P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.302588

$$$$

  SciTegic01210910592D

 35 36  0  0  1  0            999 V2000
    2.8780   -8.0020    0.0000 C   0  0
    2.8780   -7.1780    0.0000 C   0  0
    2.1640   -6.7650    0.0000 C   0  0
    2.1640   -5.9400    0.0000 C   0  0
    1.4490   -5.5280    0.0000 C   0  0
    1.4490   -4.7020    0.0000 C   0  0
    0.7350   -4.2900    0.0000 C   0  0
    0.7350   -3.4650    0.0000 C   0  0
    0.0200   -3.0520    0.0000 C   0  0
    0.0200   -2.2280    0.0000 C   0  0
   -0.6940   -1.8150    0.0000 C   0  0
   -0.6940   -0.9900    0.0000 C   0  0
   -1.4080   -0.5780    0.0000 O   0  0
   -1.4080    0.2480    0.0000 C   0  0
   -0.6940    0.6600    0.0000 O   0  0
   -0.6940    1.4850    0.0000 C   0  0
    0.0200    1.8980    0.0000 C   0  0
    0.7350    1.4850    0.0000 O   0  0
   -1.4080    1.8980    0.0000 C   0  0
   -1.4080    2.7220    0.0000 O   0  0
   -0.6940    3.1350    0.0000 C   0  0
    0.0200    2.7220    0.0000 O   0  0
    0.7350    3.1350    0.0000 C   0  0
    1.4490    2.7220    0.0000 C   0  0
    1.4490    1.8980    0.0000 O   0  0
    0.7350    3.9600    0.0000 C   0  0
    1.4490    4.3720    0.0000 O   0  0
    0.0200    4.3720    0.0000 C   0  0
    0.0200    5.1980    0.0000 O   0  0
   -0.6940    3.9600    0.0000 C   0  0
   -1.4080    4.3720    0.0000 O   0  0
   -2.1230    1.4850    0.0000 C   0  0
   -2.8380    1.8980    0.0000 O   0  0
   -2.1230    0.6600    0.0000 C   0  0
   -2.8380    0.2480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 34  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 32  1  0
 20 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03279

> <Synonyms>
Dodecyl-Alpha-D-Maltoside

> <Origin>
Drug

> <PreferredName>
Dodecyl-Alpha-D-Maltoside

> <Canonical_Smiles>
CCCCCCCCCCCCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <MMDid>
37522

> <Molecular_Formula>
C24H46O11

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.304015

$$$$

  SciTegic01210910592D

 55 59  0  0  1  0            999 V2000
    0.0320   -5.2870    0.0000 C   0  0
   -0.5960   -4.7560    0.0000 C   0  0
   -0.4100   -3.9570    0.0000 C   0  0
   -1.0190   -3.4100    0.0000 N   0  0
   -1.0890   -2.6210    0.0000 C   0  0
   -0.2770   -2.4570    0.0000 C   0  0
   -0.1790   -1.6510    0.0000 C   0  0
    0.5770   -2.0480    0.0000 O   0  0
   -0.9450   -1.2970    0.0000 C   0  0
   -1.5500   -0.6880    0.0000 C   0  0
   -1.1970    0.0720    0.0000 O   0  0
   -1.6550    0.8100    0.0000 P   0  0
   -2.3820    0.4380    0.0000 O   0  0
   -0.7610    1.2000    0.0000 O   0  0
   -1.9220    1.7360    0.0000 O   0  0
   -1.4080    2.5510    0.0000 P   0  0
   -2.0050    3.1320    0.0000 O   0  0
   -0.7050    1.9580    0.0000 O   0  0
   -0.7090    3.0810    0.0000 O   0  0
    0.3050    3.4620    0.0000 P   0  0
    0.6460    4.1790    0.0000 O   0  0
    0.4210    2.7380    0.0000 O   0  0
    1.2140    3.1350    0.0000 O   0  0
    1.9660    2.5560    0.0000 P   0  0
    2.6500    2.8020    0.0000 O   0  0
    1.5650    2.1010    0.0000 O   0  0
    2.2240    1.6260    0.0000 O   0  0
    1.6850    0.8390    0.0000 P   0  0
    2.5290    0.6600    0.0000 O   0  0
    0.9020    1.3570    0.0000 O   0  0
    0.8820    0.2560    0.0000 O   0  0
    0.1480   -0.3640    0.0000 C   0  0
    0.7220   -1.0310    0.0000 C   0  0
    0.7450   -0.2650    0.0000 O   0  0
    1.5080    0.0490    0.0000 C   0  0
    1.9960   -0.6230    0.0000 C   0  0
    2.8020   -0.4120    0.0000 O   0  0
    1.5390   -1.3060    0.0000 C   0  0
    2.3160   -1.6870    0.0000 O   0  0
    0.9730    0.7890    0.0000 N   0  0
    1.4220    1.4410    0.0000 C   0  0
    0.8790    2.1320    0.0000 N   0  0
    0.1960    1.8940    0.0000 C   0  0
   -0.3890    2.4120    0.0000 C   0  0
   -0.3020    3.3240    0.0000 N   0  0
   -1.2160    1.9670    0.0000 N   0  0
   -1.2420    1.2160    0.0000 C   0  0
   -0.4360    0.7200    0.0000 N   0  0
    0.1960    1.0630    0.0000 C   0  0
   -1.4950   -1.9130    0.0000 O   0  0
   -1.8060   -3.6320    0.0000 C   0  0
   -2.4010   -3.0580    0.0000 O   0  0
   -1.9910   -4.4330    0.0000 N   0  0
   -1.3870   -4.9980    0.0000 C   0  0
   -1.5660   -5.8000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 54  1  0
  3  4  1  0
  4  5  1  0
  4 51  1  0
  5  6  1  0
  5 50  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 50  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 40 49  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 49  2  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03280

> <Synonyms>
P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate

> <Origin>
Drug

> <PreferredName>
P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate

> <Canonical_Smiles>
CC1=CN(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O

> <MMDid>
37523

> <Molecular_Formula>
C20H30N7O23P5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.008123

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -0.5850   -2.1000    0.0000 O   0  0
   -1.2990   -1.6880    0.0000 C   0  0
   -1.2990   -0.8620    0.0000 C   0  0
   -0.5850   -0.4500    0.0000 O   0  0
   -0.5850    0.3750    0.0000 C   0  0
    0.1300    0.7880    0.0000 O   0  0
    0.8440    0.3750    0.0000 C   0  0
    0.8440   -0.4500    0.0000 C   0  0
    0.1300   -0.8620    0.0000 O   0  0
    1.5590   -0.8620    0.0000 C   0  0
    2.2730   -0.4500    0.0000 C   0  0
    2.9880   -0.8620    0.0000 O   0  0
    2.2730    0.3750    0.0000 O   0  0
    1.5590    0.7880    0.0000 C   0  0
    1.5590    1.6120    0.0000 C   0  0
    2.2730    2.0250    0.0000 O   0  0
   -1.2990    0.7880    0.0000 C   0  0
   -1.2990    1.6120    0.0000 O   0  0
   -2.0140    0.3750    0.0000 C   0  0
   -2.7280    0.7880    0.0000 O   0  0
   -2.0140   -0.4500    0.0000 C   0  0
   -2.7280   -0.8620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03281

> <Synonyms>
2'-Deoxymaltose

> <Origin>
Drug

> <PreferredName>
2'-Deoxymaltose

> <Canonical_Smiles>
OCC1OC(OC2C(O)CC(O)OC2CO)C(O)C(O)C1O

> <MMDid>
37524

> <Molecular_Formula>
C12H22O10

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.1213

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.1300   -1.9500    0.0000 O   0  0
    0.1300   -1.1250    0.0000 C   0  0
    0.8440   -0.7120    0.0000 C   0  0
    0.8440    0.1120    0.0000 O   0  0
    0.1300    0.5250    0.0000 C   0  0
   -0.5850    0.1120    0.0000 C   0  0
   -0.5850   -0.7120    0.0000 C   0  0
   -1.2990   -1.1250    0.0000 O   0  0
    0.1300    1.3500    0.0000 C   0  0
   -0.5850    1.7620    0.0000 O   0  0
    0.8440    1.7620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03284

> <Synonyms>
2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid

> <Origin>
Drug

> <PreferredName>
2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid

> <Canonical_Smiles>
OC1COC(=CC1O)C(=O)O

> <MMDid>
37525

> <Molecular_Formula>
C6H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.037175

$$$$

  SciTegic01210910592D

 17 17  0  0  1  0            999 V2000
   -0.2960   -1.6490    0.0000 N   0  0
    0.2650   -1.0440    0.0000 C   0  0
    1.0700   -1.2270    0.0000 O   0  0
    0.0210   -0.2560    0.0000 C   0  0
    0.7360    0.1570    0.0000 O   0  0
    0.7360    0.9820    0.0000 C   0  0
    1.4500    1.3940    0.0000 C   0  0
    2.1650    0.9820    0.0000 O   0  0
    0.0210    1.3940    0.0000 C   0  0
    0.0210    2.2190    0.0000 O   0  0
   -0.6930    0.9820    0.0000 C   0  0
   -1.4080    1.3940    0.0000 O   0  0
   -0.6930    0.1570    0.0000 C   0  0
   -1.4080   -0.2560    0.0000 O   0  0
   -0.2230   -1.0440    0.0000 N   0  0
   -0.6620   -1.7420    0.0000 N   0  3
   -1.1020   -2.4400    0.0000 N   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 15 16  2  0
 16 17  2  0
M  CHG  2  16   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03286

> <Synonyms>
C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide

> <Origin>
Drug

> <PreferredName>
C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide

> <Canonical_Smiles>
NC(O)C1(OC(CO)C(O)C(O)C1O)N=[N+]=[N-]

> <MMDid>
37526

> <Molecular_Formula>
C7H14N4O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.091336

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
    1.2090   -3.5220    0.0000 C   0  0
    1.2090   -2.6970    0.0000 C   0  0
    1.9240   -2.2850    0.0000 N   0  0
    1.9240   -1.4600    0.0000 C   0  0
    1.2090   -1.0470    0.0000 C   0  0
    1.2090   -0.2220    0.0000 C   0  0
    1.9240    0.1900    0.0000 O   0  0
    1.9240    1.0150    0.0000 P   0  0
    1.0990    1.0150    0.0000 O   0  0
    2.7490    1.0150    0.0000 O   0  0
    1.9240    1.8400    0.0000 O   0  0
    0.4950   -1.4600    0.0000 C   0  0
   -0.2200   -1.0470    0.0000 C   0  0
   -0.2200   -0.2220    0.0000 N   0  0
   -0.9340    0.1900    0.0000 C   0  0
   -0.9340    1.0150    0.0000 C   0  0
   -1.6490    1.4280    0.0000 C   0  0
   -1.6490    2.2530    0.0000 O   0  0
   -2.3630    2.6650    0.0000 C   0  0
   -2.3630    3.4900    0.0000 C   0  0
   -3.0780    3.9030    0.0000 N   0  0
   -1.6490   -0.2220    0.0000 C   0  0
   -1.6490   -1.0470    0.0000 O   0  0
   -2.3630    0.1900    0.0000 O   0  0
    0.4950   -2.2850    0.0000 C   0  0
   -0.2200   -2.6970    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 25  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 25  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 22  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03287

> <Synonyms>
4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid

> <Origin>
Drug

> <PreferredName>
4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNC(\C=C\OCCN)C(=O)O)c1O

> <MMDid>
37527

> <Molecular_Formula>
C14H22N3O8P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.114454

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    2.0000    0.3930    0.0000 Cl  0  0
    8.6280   -1.2050    0.0000 O   0  0
   12.1280    1.3930    0.0000 O   0  0
    7.6280    2.2590    0.0000 O   0  0
   10.1280   -0.3390    0.0000 N   0  0
    7.6280    0.5270    0.0000 N   0  0
    5.5440    2.1980    0.0000 N   0  0
   10.6280   -1.2050    0.0000 C   0  0
   10.2210   -2.1180    0.0000 C   0  0
   11.6220   -1.3090    0.0000 C   0  0
   10.9640   -2.7870    0.0000 C   0  0
   11.8300   -2.2870    0.0000 C   0  0
   10.6280    0.5270    0.0000 C   0  0
    9.1280   -0.3390    0.0000 C   0  0
   11.6280    0.5270    0.0000 C   0  0
    8.6280    0.5270    0.0000 C   0  0
    7.1280    1.3930    0.0000 C   0  0
    6.1280    1.3930    0.0000 C   0  0
    4.5980    0.8930    0.0000 C   0  0
    4.5980    1.8930    0.0000 C   0  0
    5.5440    0.5890    0.0000 C   0  0
    3.7320    0.3930    0.0000 C   0  0
    3.7320    2.3930    0.0000 C   0  0
    2.8660    0.8930    0.0000 C   0  0
    2.8660    1.8930    0.0000 C   0  0
  1 24  1  0
  2 14  2  0
  3 15  1  0
  4 17  2  0
  5  8  1  0
  5 13  1  0
  5 14  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 13 15  1  0
 14 16  1  0
 17 18  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03288

> <Synonyms>
5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide

> <Origin>
Drug

> <PreferredName>
5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide

> <Canonical_Smiles>
OCCN(C1CCCC1)C(=O)CNC(=O)c2cc3cc(Cl)ccc3[nH]2

> <MMDid>
37528

> <Molecular_Formula>
C18H22ClN3O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.13496971

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
    0.0600   -1.5470    0.0000 N   0  0
    0.0600   -0.7220    0.0000 C   0  0
    0.7740   -0.3090    0.0000 C   0  0
    1.4880   -0.7220    0.0000 O   0  0
    0.7740    0.5160    0.0000 C   0  0
    1.4880    0.9280    0.0000 O   0  0
    0.0600    0.9280    0.0000 C   0  0
    0.0600    1.7530    0.0000 O   0  0
   -0.6550    0.5160    0.0000 O   0  0
   -0.6550   -0.3090    0.0000 C   0  0
   -1.3690   -0.7220    0.0000 C   0  0
   -2.0840   -0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03291

> <Synonyms>
4-Deoxy-4-Amino-Beta-D-Glucose

> <Origin>
Drug

> <PreferredName>
4-Deoxy-4-Amino-Beta-D-Glucose

> <Canonical_Smiles>
NC1C(O)C(O)C(O)OC1CO

> <MMDid>
37529

> <Molecular_Formula>
C6H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.079374

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    1.6170   -1.7000    0.0000 C   0  0
    1.3620   -0.9150    0.0000 N   0  0
    1.8470   -0.2480    0.0000 S   0  0
    1.3620    0.4200    0.0000 C   0  0
    1.6170    1.2050    0.0000 O   0  0
    0.5770    0.1650    0.0000 C   0  0
   -0.1370    0.5780    0.0000 C   0  0
   -0.8520    0.1650    0.0000 C   0  0
   -0.8520   -0.6600    0.0000 C   0  0
   -0.1370   -1.0720    0.0000 C   0  0
    0.5770   -0.6600    0.0000 C   0  0
   -1.5660    0.5780    0.0000 S   0  0
   -1.9790   -0.1370    0.0000 N   0  0
   -1.1540    1.2920    0.0000 O   0  0
   -2.2810    0.9900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03294

> <Synonyms>
1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide

> <Origin>
Drug

> <PreferredName>
1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide

> <Canonical_Smiles>
CN1SC(=O)c2cc(ccc12)S(=O)(=O)N

> <MMDid>
37530

> <Molecular_Formula>
C8H8N2O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.997635

$$$$

  SciTegic01210910592D

 43 45  0  0  1  0            999 V2000
   -1.2980   -3.6740    0.0000 C   0  0
   -0.8010   -4.3090    0.0000 C   0  0
   -1.1000   -5.0780    0.0000 O   0  0
   -0.1950   -3.7270    0.0000 N   0  0
   -0.4750   -2.9350    0.0000 C   0  0
    0.2050   -2.4810    0.0000 C   0  0
    0.9700   -2.8050    0.0000 O   0  0
    0.1570   -1.6820    0.0000 C   0  0
   -0.5850   -1.2640    0.0000 C   0  0
   -0.5660   -0.3180    0.0000 O   0  0
    0.0490    0.3780    0.0000 C   0  0
    0.9060    0.3050    0.0000 C   0  0
    1.4830   -0.2970    0.0000 O   0  0
    1.3890    0.9590    0.0000 C   0  0
    2.1110    0.5140    0.0000 C   0  0
    2.5920   -0.1850    0.0000 O   0  0
    1.0590    1.7090    0.0000 O   0  0
    0.2560    1.8030    0.0000 C   0  0
   -0.0860    2.5520    0.0000 O   0  0
    0.6140    2.9910    0.0000 C   0  0
    1.4240    2.8200    0.0000 C   0  0
    2.0140    2.2290    0.0000 O   0  0
    1.9740    3.4480    0.0000 C   0  0
    2.7610    3.2160    0.0000 O   0  0
    1.7190    4.2140    0.0000 C   0  0
    2.2800    4.8050    0.0000 O   0  0
    0.9110    4.3880    0.0000 O   0  0
    0.3560    3.7750    0.0000 C   0  0
   -0.4590    3.9490    0.0000 C   0  0
   -0.7060    4.7390    0.0000 O   0  0
   -0.2560    1.1520    0.0000 C   0  0
   -1.0800    1.1480    0.0000 O   0  0
   -1.2620   -1.7330    0.0000 O   0  0
   -1.2210   -2.5560    0.0000 C   0  0
   -2.0070   -2.8220    0.0000 C   0  0
   -2.3460   -3.5830    0.0000 O   0  0
   -2.6620   -2.3390    0.0000 C   0  0
   -2.5010   -1.5330    0.0000 O   0  0
   -3.2880   -2.8740    0.0000 C   0  0
   -3.9700   -2.4180    0.0000 O   0  0
    0.1030   -0.8750    0.0000 C   0  0
    0.6700   -0.3790    0.0000 O   0  0
    0.8580   -1.2280    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 34  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 33  1  0
  9 41  1  0
 10 11  1  0
 11 12  1  0
 11 31  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 31  1  0
 19 20  1  0
 20 21  1  0
 20 28  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03296

> <Synonyms>
Lactose Sialic Acid

> <Origin>
Drug

> <PreferredName>
Lactose Sialic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(O)OC3CO)C2O)(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
37531

> <Molecular_Formula>
C23H39NO19

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.211634

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    1.1430   -0.8250    0.0000 O   0  0
    0.4290   -1.2380    0.0000 S   0  0
    0.4290   -2.0620    0.0000 O   0  0
   -0.2860   -0.8250    0.0000 C   0  0
   -0.2860    0.0000    0.0000 C   0  0
    0.4290    0.4120    0.0000 C   0  0
    0.4290    1.2380    0.0000 C   0  0
   -0.2860    1.6500    0.0000 C   0  0
   -1.0000    1.2380    0.0000 C   0  0
   -1.0000    0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03297

> <Synonyms>
Benzylsulfinic Acid

> <Origin>
Drug

> <PreferredName>
Benzylsulfinic Acid

> <Canonical_Smiles>
OS(=O)Cc1ccccc1

> <MMDid>
37532

> <Molecular_Formula>
C7H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.024501

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    2.3820   -2.0170    0.0000 O   0  0
    1.6670   -2.4290    0.0000 C   0  0
    1.6670   -3.2540    0.0000 O   0  0
    0.9530   -2.0170    0.0000 C   0  0
    0.9530   -1.1920    0.0000 C   0  0
    0.2380   -0.7790    0.0000 C   0  0
   -0.4760   -1.1920    0.0000 O   0  0
    0.2380    0.0460    0.0000 N   0  0
   -0.4760    0.4580    0.0000 C   0  0
   -1.1910    0.0460    0.0000 C   0  0
   -1.1910   -0.7790    0.0000 O   0  0
   -1.9050    0.4580    0.0000 O   0  0
   -0.4760    1.2830    0.0000 C   0  0
    0.2380    1.6960    0.0000 C   0  0
    0.2380    2.5210    0.0000 C   0  0
   -0.4760    2.9330    0.0000 C   0  0
   -1.1910    2.5210    0.0000 C   0  0
   -1.1910    1.6960    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03299

> <Synonyms>
N-Succinyl Phenylglycine

> <Origin>
Drug

> <PreferredName>
N-Succinyl Phenylglycine

> <Canonical_Smiles>
OC(=O)CCC(=O)NC(C(=O)O)c1ccccc1

> <MMDid>
37533

> <Molecular_Formula>
C12H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.079374

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    0.5140    5.7410    0.0000 N   0  0
    0.9980    5.0730    0.0000 C   0  0
    0.6630    4.3200    0.0000 N   0  0
    1.1480    3.6520    0.0000 C   0  0
    0.8120    2.8980    0.0000 O   0  0
    1.9680    3.7380    0.0000 N   0  0
    2.3040    4.4920    0.0000 C   0  0
    1.8190    5.1600    0.0000 C   0  0
    2.4530    3.0710    0.0000 C   0  0
    2.1980    2.2860    0.0000 O   0  0
    2.8660    1.8010    0.0000 C   0  0
    2.8660    0.9760    0.0000 C   0  0
    2.1510    0.5640    0.0000 O   0  0
    2.1510   -0.2610    0.0000 P   0  0
    2.9760   -0.2610    0.0000 O   0  0
    1.3260   -0.2610    0.0000 O   0  0
    2.1510   -1.0860    0.0000 O   0  0
    1.4370   -1.4990    0.0000 P   0  0
    1.8490   -2.2130    0.0000 O   0  0
    1.0240   -0.7840    0.0000 O   0  0
    0.7220   -1.9110    0.0000 O   0  0
    0.0080   -1.4990    0.0000 C   0  0
   -0.7070   -1.9110    0.0000 C   0  0
   -1.4210   -1.4990    0.0000 O   0  0
   -2.1360   -1.9110    0.0000 C   0  0
   -2.8500   -1.4990    0.0000 N   0  0
   -3.5640   -1.9110    0.0000 C   0  0
   -4.2790   -1.4990    0.0000 N   0  0
   -4.9930   -1.9110    0.0000 C   0  0
   -5.7080   -1.4990    0.0000 N   0  0
   -4.9930   -2.7360    0.0000 N   0  0
   -4.2790   -3.1490    0.0000 C   0  0
   -4.2790   -3.9740    0.0000 O   0  0
   -3.5640   -2.7360    0.0000 C   0  0
   -2.8500   -3.1490    0.0000 N   0  0
   -2.1360   -2.7360    0.0000 C   0  0
   -1.4210   -3.1490    0.0000 C   0  0
   -0.7070   -2.7360    0.0000 C   0  0
    0.0080   -3.1490    0.0000 S   0  0
   -1.4210   -3.9740    0.0000 S   0  0
    3.5330    2.2860    0.0000 C   0  0
    4.3180    2.0310    0.0000 O   0  0
    3.2780    3.0710    0.0000 C   0  0
    3.7630    3.7380    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 43  1  0
 10 11  1  0
 11 12  1  0
 11 41  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 38  1  0
 24 25  1  0
 25 26  1  0
 25 36  2  0
 26 27  2  0
 27 28  1  0
 27 34  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 40  1  0
 38 39  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03300

> <Synonyms>
Pterin Cytosine Dinucleotide

> <Origin>
Drug

> <PreferredName>
Pterin Cytosine Dinucleotide

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)C(O)C2O

> <MMDid>
37534

> <Molecular_Formula>
C19H22N8O13P2S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.022303

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.5850   -1.8380    0.0000 C   0  0
    0.5850   -1.0120    0.0000 C   0  0
    1.2990   -0.6000    0.0000 C   0  0
    1.2990    0.2250    0.0000 C   0  0
    0.5850    0.6380    0.0000 C   0  0
   -0.1300    0.2250    0.0000 C   0  0
   -0.8440    0.6380    0.0000 C   0  0
   -0.8440    1.4620    0.0000 C   0  0
   -1.5590    1.8750    0.0000 C   0  0
   -0.1300   -0.6000    0.0000 C   0  0
   -0.8440   -1.0120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03301

> <Synonyms>
2-Allyl-6-Methyl-Phenol

> <Origin>
Drug

> <PreferredName>
2-Allyl-6-Methyl-Phenol

> <Canonical_Smiles>
Cc1cccc(CC=C)c1O

> <MMDid>
37535

> <Molecular_Formula>
C10H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.088815

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    1.7060   -0.9290    0.0000 Cl  0  0
    0.9920   -0.5160    0.0000 C   0  0
    0.9920    0.3090    0.0000 C   0  0
    1.7060    0.7210    0.0000 Cl  0  0
    0.2770    0.7210    0.0000 C   0  0
    0.2770    1.5460    0.0000 Cl  0  0
   -0.4370    0.3090    0.0000 C   0  0
   -1.2220    0.5640    0.0000 C   0  0
   -1.4770    1.3480    0.0000 O   0  0
   -1.7070   -0.1040    0.0000 O   0  0
   -1.2220   -0.7710    0.0000 C   0  0
   -0.4370   -0.5160    0.0000 C   0  0
    0.2770   -0.9290    0.0000 C   0  0
    0.2770   -1.7540    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03302

> <Synonyms>
4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One

> <Origin>
Drug

> <PreferredName>
4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One

> <Canonical_Smiles>
Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl

> <MMDid>
37536

> <Molecular_Formula>
C8H2Cl4O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.88089084

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    2.2620    0.9620    0.0000 C   0  0
    2.2620    0.1380    0.0000 C   0  0
    2.9770   -0.2750    0.0000 N   0  0
    1.5480   -0.2750    0.0000 N   0  0
    0.8340    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -1.3100   -1.1000    0.0000 N   0  0
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 O   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03305

> <Synonyms>
N5-Iminoethyl-L-Ornithine

> <Origin>
Drug

> <PreferredName>
N5-Iminoethyl-L-Ornithine

> <Canonical_Smiles>
CC(=N)NCCCC(N)C(=O)O

> <MMDid>
37537

> <Molecular_Formula>
C7H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.116427

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    1.5720   -1.8420    0.0000 C   0  0
    0.8570   -1.4300    0.0000 O   0  0
    0.8570   -0.6050    0.0000 C   0  0
    1.5720   -0.1920    0.0000 C   0  0
    1.5720    0.6320    0.0000 C   0  0
    0.8570    1.0450    0.0000 C   0  0
    0.1430    0.6320    0.0000 C   0  0
   -0.5720    1.0450    0.0000 C   0  0
   -0.5720    1.8700    0.0000 O   0  0
    0.1430   -0.1920    0.0000 C   0  0
   -0.5720   -0.6050    0.0000 O   0  0
   -1.2860   -0.1920    0.0000 P   0  0
   -1.6980   -0.9070    0.0000 O   0  0
   -0.8740    0.5220    0.0000 O   0  0
   -2.0010    0.2200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 10  1  0
  8  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03306

> <Synonyms>
RU78300

> <Origin>
Drug

> <PreferredName>
RU78300

> <Canonical_Smiles>
COc1cccc(C=O)c1OP(=O)(O)O

> <MMDid>
37538

> <Molecular_Formula>
C8H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.013677

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   -2.0240   -1.3980    0.0000 N   0  0
   -2.0240   -0.5730    0.0000 C   0  0
   -1.3100   -0.1600    0.0000 C   0  0
   -1.3100    0.6650    0.0000 C   0  0
   -0.5950    1.0770    0.0000 N   0  0
    0.1190    0.6650    0.0000 C   0  0
    0.1190   -0.1600    0.0000 C   0  0
    0.8340   -0.5730    0.0000 C   0  0
    1.5480   -0.1600    0.0000 C   0  0
    1.5480    0.6650    0.0000 C   0  0
    0.8340    1.0770    0.0000 C   0  0
    2.2620   -0.5730    0.0000 S   0  0
    2.6750    0.1420    0.0000 N   0  0
    1.8500   -1.2870    0.0000 O   0  0
    2.9770   -0.9850    0.0000 O   0  0
   -2.0240    1.0770    0.0000 N   0  0
   -2.7390    0.6650    0.0000 C   0  0
   -2.7390   -0.1600    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  4 16  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03307

> <Synonyms>
4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide

> <Origin>
Drug

> <PreferredName>
4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide

> <Canonical_Smiles>
Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)ncn1

> <MMDid>
37539

> <Molecular_Formula>
C10H11N5O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.063346

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   -1.3580   -0.9490    0.0000 C   0  0
   -1.3580   -0.1240    0.0000 C   0  0
   -2.0720    0.2890    0.0000 C   0  0
   -0.6430    0.2890    0.0000 C   0  0
    0.0710   -0.1240    0.0000 C   0  0
    0.0710   -0.9490    0.0000 N   0  0
    0.7860    0.2890    0.0000 C   0  0
    0.7860    1.1140    0.0000 O   0  0
    1.5000   -0.1240    0.0000 N   0  0
    2.2150    0.2890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03308

> <Synonyms>
L-Leucyl-Hydroxylamine

> <Origin>
Drug

> <PreferredName>
L-Leucyl-Hydroxylamine

> <Canonical_Smiles>
CC(C)CC(N)C(=O)NO

> <MMDid>
37540

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.2370   -1.0310    0.0000 O   0  0
    0.8240   -1.7450    0.0000 S   0  0
    0.4120   -2.4600    0.0000 O   0  0
    1.5390   -2.1580    0.0000 O   0  0
    0.1100   -1.3330    0.0000 C   0  0
    0.1100   -0.5080    0.0000 C   0  0
   -0.6050   -0.0950    0.0000 N   0  0
   -0.6050    0.7300    0.0000 C   0  0
    0.1100    1.1420    0.0000 C   0  0
    0.1100    1.9670    0.0000 C   0  0
   -0.6050    2.3800    0.0000 C   0  0
   -1.3190    1.9670    0.0000 C   0  0
   -1.3190    1.1420    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03309

> <Synonyms>
N-Cyclohexyltaurine

> <Origin>
Drug

> <PreferredName>
N-Cyclohexyltaurine

> <Canonical_Smiles>
OS(=O)(=O)CCNC1CCCCC1

> <MMDid>
37541

> <Molecular_Formula>
C8H17NO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.092915

$$$$

  SciTegic01210910592D

 41 45  0  0  0  0            999 V2000
    3.5390   -0.3030    0.0000 C   0  0
    3.1260   -1.0180    0.0000 C   0  0
    2.3010   -1.0180    0.0000 C   0  0
    1.8160   -0.3500    0.0000 O   0  0
    1.0320   -0.6050    0.0000 C   0  0
    0.3170   -0.1930    0.0000 C   0  0
   -0.3970   -0.6050    0.0000 C   0  0
   -0.3970   -1.4300    0.0000 C   0  0
    0.3170   -1.8430    0.0000 C   0  0
    1.0320   -1.4300    0.0000 C   0  0
    1.8160   -1.6850    0.0000 C   0  0
    2.0710   -2.4700    0.0000 C   0  0
    2.8780   -2.6410    0.0000 O   0  0
    1.5190   -3.0830    0.0000 C   0  0
    0.7120   -2.9110    0.0000 C   0  0
    0.1600   -3.5240    0.0000 C   0  0
   -0.6470   -3.3530    0.0000 Br  0  0
    0.4150   -4.3090    0.0000 C   0  0
   -0.1370   -4.9220    0.0000 O   0  0
    1.2220   -4.4800    0.0000 C   0  0
    1.4770   -5.2650    0.0000 Br  0  0
    1.7740   -3.8670    0.0000 C   0  0
   -1.1120   -0.1930    0.0000 S   0  0
   -1.5240   -0.9070    0.0000 O   0  0
   -0.6990    0.5220    0.0000 O   0  0
   -1.8260    0.2200    0.0000 N   0  0
   -1.8260    1.0450    0.0000 C   0  0
   -1.1120    1.4570    0.0000 C   0  0
   -1.1120    2.2820    0.0000 C   0  0
   -1.8260    2.6950    0.0000 C   0  0
   -2.5410    2.2820    0.0000 C   0  0
   -2.5410    1.4570    0.0000 C   0  0
   -1.8260    3.5200    0.0000 S   0  0
   -2.6510    3.5200    0.0000 O   0  0
   -1.0010    3.5200    0.0000 O   0  0
   -1.8260    4.3450    0.0000 N   0  0
   -1.1120    4.7570    0.0000 C   0  0
   -0.3580    4.4220    0.0000 S   0  0
    0.1940    5.0350    0.0000 C   0  0
   -0.2190    5.7490    0.0000 C   0  0
   -1.0260    5.5780    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 23  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 33  1  0
 31 32  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 41  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03311

> <Synonyms>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide

> <Origin>
Drug

> <PreferredName>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide

> <Canonical_Smiles>
CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)Nc5nccs5

> <MMDid>
37542

> <Molecular_Formula>
C26H19Br2N3O7S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
738.8751902

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -1.1980   -2.5570    0.0000 O   0  0
   -1.7500   -1.9440    0.0000 C   0  0
   -1.4950   -1.1590    0.0000 C   0  0
   -0.7100   -0.9040    0.0000 O   0  0
   -0.7100   -0.0790    0.0000 C   0  0
   -1.4950    0.1760    0.0000 C   0  0
   -1.9800   -0.4920    0.0000 C   0  0
   -2.8050   -0.4920    0.0000 O   0  0
   -0.0430    0.4060    0.0000 N   0  0
    0.7110    0.0700    0.0000 C   0  0
    1.3780    0.5550    0.0000 C   0  0
    2.1320    0.2200    0.0000 C   0  0
    2.2180   -0.6010    0.0000 C   0  0
    2.9720   -0.9360    0.0000 Br  0  0
    1.2920    1.3760    0.0000 C   0  0
    1.9590    1.8610    0.0000 O   0  0
    0.5380    1.7110    0.0000 N   0  0
   -0.1290    1.2260    0.0000 C   0  0
   -0.8830    1.5620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 18  1  0
 10 11  2  0
 11 12  1  0
 11 15  1  0
 12 13  2  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03312

> <Synonyms>
5-Bromovinyldeoxyuridine

> <Origin>
Drug

> <PreferredName>
5-Bromovinyldeoxyuridine

> <Canonical_Smiles>
OCC1OC(CC1O)N2C=C(\C=C\Br)C(=O)NC2=O

> <MMDid>
37543

> <Molecular_Formula>
C11H13BrN2O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.0007856

$$$$

  SciTegic01210910592D

 28 29  0  0  1  0            999 V2000
   -3.6710    2.4920    0.0000 C   0  0
   -2.9560    2.9040    0.0000 C   0  0
   -2.9560    3.7290    0.0000 O   0  0
   -2.2420    2.4920    0.0000 O   0  0
   -2.2420    1.6670    0.0000 C   0  0
   -1.5270    1.2540    0.0000 C   0  0
   -0.8130    1.6670    0.0000 C   0  0
   -0.0980    1.2540    0.0000 N   0  0
   -0.0980    0.4290    0.0000 C   0  0
   -0.8130    0.0170    0.0000 S   0  0
   -1.5270    0.4290    0.0000 C   0  0
    0.7270    0.4290    0.0000 C   0  0
    1.3100   -0.1540    0.0000 N   0  0
    1.0960   -0.9510    0.0000 C   0  0
    0.3000   -1.1650    0.0000 O   0  0
    1.6800   -1.5340    0.0000 C   0  0
    1.4660   -2.3310    0.0000 C   0  0
    2.0500   -2.9150    0.0000 C   0  0
    1.8360   -3.7120    0.0000 C   0  0
    1.0390   -3.9250    0.0000 N   0  3
    2.4200   -4.2950    0.0000 C   0  0
    3.2160   -4.0810    0.0000 O   0  0
    2.2060   -5.0920    0.0000 O   0  0
    0.7270    1.2540    0.0000 C   0  0
    1.3100    1.8380    0.0000 O   0  0
   -0.8130    2.4920    0.0000 C   0  0
   -1.5270    2.9040    0.0000 O   0  0
   -0.0980    2.9040    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  7 26  1  0
  8  9  1  0
  8 24  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  2  0
 26 27  1  0
 26 28  2  0
M  CHG  1  20   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03313

> <Synonyms>
Cephalosporin C

> <Origin>
Drug

> <PreferredName>
Cephalosporin C

> <Canonical_Smiles>
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCCC([NH3+])C(=O)O)C2=O)C(=O)O

> <MMDid>
37544

> <Molecular_Formula>
C16H22N3O8S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
416.113312

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    2.0000   -0.1570    0.0000 F   0  0
    8.1230    1.9620    0.0000 O   0  0
    6.4760    2.5000    0.0000 O   0  0
    5.5440   -1.9620    0.0000 N   0  0
    7.5010    0.0600    0.0000 N   0  0
    5.5440   -0.3520    0.0000 C   0  0
    5.8550    0.5980    0.0000 C   0  0
    4.5980   -0.6570    0.0000 C   0  0
    6.8340    0.8050    0.0000 C   0  0  1  0  0  0
    4.5980   -1.6570    0.0000 C   0  0
    6.1280   -1.1570    0.0000 C   0  0
    3.7320   -0.1570    0.0000 C   0  0
    3.7320   -2.1570    0.0000 C   0  0
    2.8660   -0.6570    0.0000 C   0  0
    7.1440    1.7550    0.0000 C   0  0
    2.8660   -1.6570    0.0000 C   0  0
  1 14  1  0
  2 15  1  0
  3 15  2  0
  4 10  1  0
  4 11  1  0
  9  5  1  1
  6  7  1  0
  6  8  1  0
  6 11  2  0
  7  9  1  0
  8 10  2  0
  8 12  1  0
  9 15  1  0
 10 13  1  0
 12 14  2  0
 13 16  2  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03314

> <Synonyms>
Fluorotryptophane

> <Origin>
Drug

> <PreferredName>
Fluorotryptophane

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O

> <MMDid>
37545

> <Molecular_Formula>
C11H11FN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.0804562

$$$$

  SciTegic01210910592D

 43 50  0  0  1  0            999 V2000
    3.7210    1.5610    0.0000 C   0  0
    3.2030    0.9500    0.0000 C   0  0
    2.0540   -0.5740    0.0000 C   0  0
    1.9260    1.9740    0.0000 C   0  0
    1.1520    1.6870    0.0000 C   0  0
    0.4580    2.1100    0.0000 C   0  0
   -0.2450    1.7680    0.0000 C   0  0
   -0.3280    0.9380    0.0000 N   0  0
   -1.1660    0.8380    0.0000 C   0  0
   -1.4870    0.1100    0.0000 C   0  0
   -1.0500   -0.5650    0.0000 C   0  0
   -0.2480   -0.5150    0.0000 N   0  0
   -0.0150   -1.3440    0.0000 C   0  0
    0.6730   -1.5660    0.0000 C   0  0
    1.2400   -1.0430    0.0000 C   0  0
    1.0030   -0.2380    0.0000 N   0  0
    2.4320    1.5760    0.0000 C   0  0
    1.6560    0.1820    0.0000 C   0  0
    2.6920    0.1860    0.0000 C   0  0
    1.9740   -0.9540    0.0000 C   0  0
    1.8270   -1.8120    0.0000 C   0  0
    2.6430   -1.7380    0.0000 C   0  0
    2.5630    0.7620    0.0000 C   0  0
    1.9230    0.2410    0.0000 C   0  0
    1.1520    0.5340    0.0000 N   0  0
    0.4130    0.2650    0.0000 Fe  0  0
   -0.5800   -1.8610    0.0000 C   0  0
   -0.0180   -2.5360    0.0000 C   0  0
   -1.2690   -1.3940    0.0000 C   0  0
   -1.7140   -2.1050    0.0000 C   0  0
   -1.4010   -2.8600    0.0000 C   0  0
   -2.0430   -3.3600    0.0000 C   0  0
   -2.8150   -3.0830    0.0000 O   0  0
   -1.8750   -4.1630    0.0000 O   0  0
   -1.5600    1.5850    0.0000 C   0  0
   -0.9830    2.1660    0.0000 C   0  0
   -1.1090    3.0080    0.0000 C   0  0
   -2.3860    1.7500    0.0000 C   0  0
   -2.8980    1.1020    0.0000 C   0  0
   -3.7110    1.2340    0.0000 C   0  0
   -4.0070    2.0030    0.0000 O   0  0
   -4.2270    0.5910    0.0000 O   0  0
    2.4280    2.5920    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 43  1  0
  5  6  1  0
  5 25  1  0
  6  7  2  0
  7  8  1  0
  7 36  1  0
  8  9  1  0
  8 26  1  0
  9 10  2  0
  9 35  1  0
 10 11  1  0
 11 12  1  0
 11 29  2  0
 12 13  1  0
 12 26  1  0
 13 14  1  0
 13 27  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 23  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  2  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03317

> <Synonyms>
Heme C

> <Origin>
Drug

> <PreferredName>
Heme C

> <Canonical_Smiles>
C\C=C/1\C(=C2C=C3N4C(=Cc5c(CCC(=O)O)c(C)c6C=C7N8C(=C(C)/C/7=C\C)C=C1N2[Fe]48n56)C(=C3C)CCC(=O)O)C

> <MMDid>
37546

> <Molecular_Formula>
C34H34FeN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.1976208

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    2.4080   -2.4320    0.0000 C   0  0
    1.6940   -2.0200    0.0000 N   0  0
    1.6940   -1.1950    0.0000 C   0  0
    0.9790   -0.7820    0.0000 N   0  0
    0.2650   -1.1950    0.0000 C   0  0
   -0.5200   -0.9400    0.0000 N   0  0
   -1.0050   -1.6070    0.0000 C   0  0
   -0.5200   -2.2750    0.0000 N   0  0
    0.2650   -2.0200    0.0000 C   0  0
    0.9790   -2.4320    0.0000 C   0  0
    0.9790   -3.2570    0.0000 N   0  0
   -0.7750   -0.1550    0.0000 C   0  0
   -0.2900    0.5120    0.0000 O   0  0
   -0.7750    1.1800    0.0000 C   0  0
   -0.5200    1.9640    0.0000 C   0  0
    0.2870    2.1360    0.0000 O   0  0
    0.5420    2.9210    0.0000 P   0  0
   -0.2420    3.1760    0.0000 O   0  0
    1.3270    2.6660    0.0000 O   0  0
    0.7970    3.7050    0.0000 O   0  0
   -1.5590    0.9250    0.0000 C   0  0
   -2.2270    1.4100    0.0000 O   0  0
   -1.5590    0.1000    0.0000 C   0  0
   -2.2270   -0.3850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  6 12  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03318

> <Synonyms>
6-Hydro-1-Methyladenosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
6-Hydro-1-Methyladenosine-5'-Monophosphate

> <Canonical_Smiles>
CN1C=Nc2c(ncn2C3OC(COP(=O)(O)O)C(O)C3O)C1N

> <MMDid>
37547

> <Molecular_Formula>
C11H18N5O7P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.094387

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.9170   -0.9510    0.0000 C   0  0
    1.0970   -1.0400    0.0000 C   0  0
    0.2770   -1.1300    0.0000 C   0  0
    1.1860   -1.8600    0.0000 C   0  0
    1.0070   -0.2200    0.0000 C   0  0
    1.6180    0.3340    0.0000 O   0  0
    1.2800    1.0870    0.0000 N   0  0
    0.4600    0.9970    0.0000 C   0  0
   -0.0940    1.6080    0.0000 O   0  5
    0.2910    0.1900    0.0000 C   0  0
   -0.4610   -0.1490    0.0000 C   0  0
   -1.1300    0.3340    0.0000 C   0  0
   -1.0470    1.1540    0.0000 N   0  3
   -1.8830   -0.0050    0.0000 C   0  0
   -1.9660   -0.8260    0.0000 O   0  5
   -2.5520    0.4780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  3   9  -1  13   1  15  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03319

> <Synonyms>
(S)-ATPA

> <Origin>
Drug

> <PreferredName>
(S)-ATPA

> <Canonical_Smiles>
CC(C)(C)c1onc([O-])c1CC([NH3+])C(=O)[O-]

> <MMDid>
37548

> <Molecular_Formula>
C10H15N2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
227.102634

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.1020    1.0020    0.0000 N   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 N   0  3
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  0
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03320

> <Synonyms>
3-Amino-Alanine

> <Origin>
Drug

> <PreferredName>
3-Amino-Alanine

> <Canonical_Smiles>
NC(C[NH3+])C(=O)O

> <MMDid>
37549

> <Molecular_Formula>
C3H9N2O2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
105.066952

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -0.3920   -1.0120    0.0000 C   0  0
    0.0210   -1.7270    0.0000 C   0  0
    0.0210   -2.5520    0.0000 O   0  0
    0.7350   -1.3140    0.0000 N   0  0
    0.7350   -0.4900    0.0000 C   0  0
    1.4500   -0.0770    0.0000 C   0  0
    2.1640   -0.4900    0.0000 N   0  0
    1.4500    0.7480    0.0000 C   0  0
    0.7350    1.1600    0.0000 C   0  0
    0.0210    0.7480    0.0000 O   0  0
    0.0210   -0.0770    0.0000 C   0  0
   -0.6940   -0.4900    0.0000 C   0  0
   -0.6940   -1.3140    0.0000 O   0  0
   -1.4080   -0.0770    0.0000 C   0  0
   -1.4080    0.7480    0.0000 O   0  0
   -2.1230   -0.4900    0.0000 C   0  0
   -2.8370   -0.0770    0.0000 O   0  0
    0.7350    1.9860    0.0000 C   0  0
    0.0210    2.3980    0.0000 O   0  0
    1.4500    2.3980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03321

> <Synonyms>
4-Amino-2-Deoxy-2,3-Dehydro-N-Neuraminic Acid

> <Origin>
Drug

> <PreferredName>
4-Amino-2-Deoxy-2,3-Dehydro-N-Neuraminic Acid

> <Canonical_Smiles>
CC(=O)NC1C(N)C=C(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
37550

> <Molecular_Formula>
C11H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.111403

$$$$

  SciTegic01210910592D

 35 38  0  0  1  0            999 V2000
    3.1360   -1.5830    0.0000 N   0  0
    2.3820   -1.9190    0.0000 C   0  0
    2.2960   -2.7390    0.0000 C   0  0
    2.9630   -3.2240    0.0000 C   0  0
    2.8770   -4.0450    0.0000 C   0  0
    3.5440   -4.5300    0.0000 C   0  0
    4.2980   -4.1940    0.0000 C   0  0
    4.9660   -4.6790    0.0000 O   0  0
    4.3840   -3.3740    0.0000 C   0  0
    3.7170   -2.8890    0.0000 C   0  0
    1.7140   -1.4340    0.0000 C   0  0
    0.9610   -1.7700    0.0000 O   0  0
    1.8010   -0.6140    0.0000 N   0  0
    1.1330   -0.1290    0.0000 S   0  0
    1.6180    0.5390    0.0000 O   0  0
    0.6480   -0.7960    0.0000 O   0  0
    0.4660    0.3560    0.0000 O   0  0
   -0.2880    0.0210    0.0000 C   0  0
   -0.9550    0.5060    0.0000 C   0  0
   -0.9550    1.3310    0.0000 O   0  0
   -1.7400    1.5860    0.0000 C   0  0
   -2.2250    0.9180    0.0000 C   0  0
   -3.0500    0.9180    0.0000 O   0  0
   -1.7400    0.2510    0.0000 C   0  0
   -1.9950   -0.5340    0.0000 O   0  0
   -1.9950    2.3700    0.0000 N   0  0
   -1.5100    3.0380    0.0000 C   0  0
   -1.9950    3.7050    0.0000 N   0  0
   -2.7790    3.4500    0.0000 C   0  0
   -3.4940    3.8630    0.0000 C   0  0
   -3.4940    4.6880    0.0000 N   0  0
   -4.2080    3.4500    0.0000 N   0  0
   -4.2080    2.6250    0.0000 C   0  0
   -3.4940    2.2130    0.0000 N   0  0
   -2.7790    2.6250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03325

> <Synonyms>
Tyrosyladenylate

> <Origin>
Drug

> <PreferredName>
Tyrosyladenylate

> <Canonical_Smiles>
NC(Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OCC2OC(C(O)C2O)n3cnc4c(N)ncnc34

> <MMDid>
37551

> <Molecular_Formula>
C19H23N7O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.132884

$$$$

  SciTegic01210910592D

 38 42  0  0  1  0            999 V2000
    3.8750   -3.0800    0.0000 N   0  0
    3.1600   -3.4920    0.0000 C   0  0
    2.4460   -3.0800    0.0000 N   0  0
    1.7310   -3.4920    0.0000 C   0  0
    0.9470   -3.2380    0.0000 N   0  0
    0.4620   -3.9050    0.0000 C   0  0
    0.9470   -4.5720    0.0000 N   0  0
    1.7310   -4.3170    0.0000 C   0  0
    2.4460   -4.7300    0.0000 C   0  0
    2.4460   -5.5550    0.0000 O   0  0
    3.1600   -4.3170    0.0000 N   0  0
    0.6920   -2.4530    0.0000 C   0  0
    1.1770   -1.7850    0.0000 C   0  0
    0.6920   -1.1180    0.0000 C   0  0
    0.9470   -0.3330    0.0000 O   0  0
   -0.0930   -1.3730    0.0000 C   0  0
   -0.7600   -0.8880    0.0000 C   0  0
   -0.6740   -0.0680    0.0000 O   0  0
   -1.3420    0.4170    0.0000 P   0  0
   -1.8260   -0.2500    0.0000 O   0  0
   -0.8570    1.0850    0.0000 O   0  0
   -2.0090    0.9020    0.0000 O   0  0
   -1.9230    1.7230    0.0000 C   0  0
   -1.2080    2.1350    0.0000 C   0  0
   -1.3800    2.9420    0.0000 C   0  0
   -2.2000    3.0280    0.0000 O   0  0
   -2.5360    2.2750    0.0000 C   0  0
   -3.3430    2.1030    0.0000 C   0  0
   -3.8950    2.7160    0.0000 O   0  0
   -0.8280    3.5550    0.0000 N   0  0
   -0.0210    3.3840    0.0000 C   0  0
    0.5310    3.9970    0.0000 C   0  0
    0.2760    4.7820    0.0000 C   0  0
   -0.5310    4.9530    0.0000 N   0  0
   -1.0830    4.3400    0.0000 C   0  0
   -1.8900    4.5120    0.0000 O   0  0
    0.8280    5.3950    0.0000 N   0  0
   -0.0930   -2.1980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 38  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 38  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 30 35  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 37  1  0
 34 35  1  0
 35 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03326

> <Synonyms>
deoxycytidylyl-3',5'-guanosine

> <Origin>
Drug

> <PreferredName>
deoxycytidylyl-3',5'-guanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3CC(O)C(COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3)C(=O)N1

> <MMDid>
37552

> <Molecular_Formula>
C19H25N8O10P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.143129

$$$$

  SciTegic01210910592D

 22 22  0  0  1  0            999 V2000
    0.9420   -2.0060    0.0000 C   0  0
    0.2270   -1.5940    0.0000 C   0  0
    0.2270   -0.7690    0.0000 N   0  0
    0.9420   -0.3560    0.0000 C   0  0
    0.9420    0.4690    0.0000 C   0  0
    1.6560    0.8810    0.0000 C   0  0
    2.3710    0.4690    0.0000 O   0  0
    1.6560    1.7060    0.0000 C   0  0
    2.3710    2.1190    0.0000 C   0  0
    0.9420    2.1190    0.0000 N   0  0
    0.2270    1.7060    0.0000 C   0  0
    0.2270    0.8810    0.0000 C   0  0
   -0.4870    0.4690    0.0000 C   0  0
   -1.2020    0.8810    0.0000 O   0  0
   -1.9160    0.4690    0.0000 P   0  0
   -1.5040   -0.2460    0.0000 O   0  0
   -2.3290    1.1830    0.0000 O   0  0
   -2.6310    0.0560    0.0000 O   0  0
   -0.4870   -2.0060    0.0000 P   0  0
   -0.0750   -2.7210    0.0000 O   0  0
   -0.9000   -1.2920    0.0000 O   0  0
   -1.2020   -2.4190    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03327

> <Synonyms>
{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid

> <Canonical_Smiles>
CC(NCc1c(O)c(C)ncc1COP(=O)(O)O)P(=O)(O)O

> <MMDid>
37553

> <Molecular_Formula>
C10H18N2O8P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.053842

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 S   0  0
    0.0000    0.0000    0.0000 Mo  0  6
    0.7140   -0.4120    0.0000 O   0  3
   -0.7140   -0.4120    0.0000 O   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  CHG  3   2  -2   3   1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03328

> <Synonyms>
Dioxothiomolybdenum(Vi) Ion

> <Origin>
Drug

> <PreferredName>
Dioxothiomolybdenum(Vi) Ion

> <Canonical_Smiles>
[OH2+][MoH-2]([OH2+])S

> <MMDid>
37554

> <Molecular_Formula>
H6MoO2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.915661

$$$$

  SciTegic01210910592D

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4140    0.0000 S   0  0
    0.0000   -0.5890    0.0000 C   0  0
    0.7140   -0.1770    0.0000 C   0  0
    0.7140    0.6480    0.0000 C   0  0
    0.0000    1.0610    0.0000 C   0  0
   -0.7140    0.6480    0.0000 C   0  0
   -0.7140   -0.1770    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03329

> <Synonyms>
2-Pyridinethiol

> <Origin>
Drug

> <PreferredName>
2-Pyridinethiol

> <Canonical_Smiles>
Sc1ccccn1

> <MMDid>
37555

> <Molecular_Formula>
C5H5NS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.01427

$$$$

  SciTegic01210910592D

 31 31  0  0  1  0            999 V2000
    3.1110   -2.6480    0.0000 N   0  0
    2.3970   -3.0600    0.0000 C   0  0
    1.6820   -2.6480    0.0000 C   0  0
    1.6820   -1.8230    0.0000 C   0  0
    0.9680   -1.4100    0.0000 C   0  0
    0.2540   -1.8230    0.0000 O   0  0
    0.9680   -0.5860    0.0000 N   0  0
    0.2540   -0.1730    0.0000 C   0  0
    0.2540    0.6520    0.0000 C   0  0
   -0.4610    1.0640    0.0000 S   0  0
   -0.4610    1.8900    0.0000 C   0  0
    0.2540    2.3020    0.0000 O   0  0
   -1.1750    2.3020    0.0000 N   0  0
   -1.8900    1.8900    0.0000 O   0  0
   -1.1750    3.1270    0.0000 C   0  0
   -0.4610    3.5400    0.0000 C   0  0
   -0.4610    4.3640    0.0000 C   0  0
   -1.1750    4.7770    0.0000 C   0  0
   -1.1750    5.6020    0.0000 I   0  0
   -1.8900    4.3640    0.0000 C   0  0
   -1.8900    3.5400    0.0000 C   0  0
   -0.4610   -0.5860    0.0000 C   0  0
   -1.1750   -0.1730    0.0000 O   0  0
   -0.4610   -1.4100    0.0000 N   0  0
   -1.1750   -1.8230    0.0000 C   0  0
   -1.1750   -2.6480    0.0000 C   0  0
   -0.4610   -3.0600    0.0000 O   0  0
   -1.8900   -3.0600    0.0000 O   0  0
    2.3970   -3.8860    0.0000 C   0  0
    1.6820   -4.2980    0.0000 O   0  0
    3.1110   -4.2980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03330

> <Synonyms>
S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione

> <Origin>
Drug

> <PreferredName>
S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC(O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37556

> <Molecular_Formula>
C17H23IN4O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.02813

$$$$

  SciTegic01210910592D

 42 47  0  0  1  0            999 V2000
   -4.0070   -1.2160    0.0000 C   0  0
   -3.2340   -0.9340    0.0000 O   0  0
   -2.6400   -1.5000    0.0000 C   0  0
   -2.7860   -2.3130    0.0000 C   0  0
   -2.1530   -2.8420    0.0000 C   0  0
   -2.2810   -3.6540    0.0000 O   0  0
   -3.0630   -3.9140    0.0000 C   0  0
   -1.3790   -2.5600    0.0000 C   0  0
   -1.2420   -1.7450    0.0000 C   0  0
   -1.8690   -1.2160    0.0000 C   0  0
   -0.4360   -1.7580    0.0000 C   0  0
   -0.0780   -1.0390    0.0000 O   0  0
    0.2930   -2.1260    0.0000 N   0  0
    0.9970   -1.7190    0.0000 C   0  0
    1.6710   -2.1940    0.0000 C   0  0
    1.6860   -3.0250    0.0000 O   0  0
    2.3240   -1.6960    0.0000 C   0  0
    3.1160   -1.9380    0.0000 C   0  0
    3.3040   -2.7420    0.0000 O   0  0
    2.0510   -0.9150    0.0000 O   0  0
    1.2170   -0.9180    0.0000 C   0  0
    0.6880   -0.2280    0.0000 N   0  0
    1.1440    0.4630    0.0000 C   0  0
    0.6440    1.0910    0.0000 N   0  0
   -0.1410    0.8380    0.0000 C   0  0
   -0.8200    1.2750    0.0000 C   0  0
   -0.1690    1.8190    0.0000 N   0  0
    0.6640    1.7890    0.0000 C   0  0
    1.2020    2.3550    0.0000 C   0  0
    2.0180    2.2870    0.0000 C   0  0
    2.4800    2.9680    0.0000 C   0  0
    2.1210    3.7140    0.0000 C   0  0
    1.2960    3.7720    0.0000 C   0  0
    0.9350    4.5150    0.0000 C   0  0
    0.1120    4.5740    0.0000 C   0  0
   -0.3510    3.8920    0.0000 C   0  0
    0.0090    3.1500    0.0000 C   0  0
    0.8340    3.0920    0.0000 C   0  0
   -1.5530    0.8800    0.0000 N   0  0
   -1.5790    0.0580    0.0000 C   0  0
   -0.8840   -0.3660    0.0000 N   0  0
   -0.1410    0.0280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 42  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 42  2  0
 26 27  1  0
 26 39  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 38  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 38  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03331

> <Synonyms>
N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

> <Origin>
Drug

> <PreferredName>
N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

> <Canonical_Smiles>
COc1cc(OC)cc(c1)C(=O)NC2C(O)C(CO)OC2n3cnc4c(NCc5cccc6ccccc56)ncnc34

> <MMDid>
37557

> <Molecular_Formula>
C30H30N6O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.222684

$$$$

  SciTegic01210910592D

 16 18  0  0  1  0            999 V2000
   -2.2520    1.3270    0.0000 N   0  0
   -1.5370    0.9150    0.0000 C   0  0
   -1.5370    0.0900    0.0000 N   0  0
   -0.8230   -0.3230    0.0000 C   0  0
   -0.1080    0.0900    0.0000 C   0  0
    0.6060   -0.3230    0.0000 N   0  0
    0.6060   -1.1480    0.0000 C   0  0
   -0.1080   -1.5600    0.0000 C   0  0
   -0.8230   -1.1480    0.0000 N   0  0
    1.3910   -1.4030    0.0000 C   0  0
    1.8760   -0.7350    0.0000 O   0  0
    1.3910   -0.0680    0.0000 C   0  0
    1.6460    0.7170    0.0000 O   0  0
   -0.1080    0.9150    0.0000 C   0  0
    0.6060    1.3270    0.0000 O   0  0
   -0.8230    1.3270    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  2  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03332

> <Synonyms>
5,6-Cyclic-Tetrahydropteridine

> <Origin>
Drug

> <PreferredName>
5,6-Cyclic-Tetrahydropteridine

> <Canonical_Smiles>
NC1=NC2=C(N3C(CN2)COC3=O)C(=O)N1

> <MMDid>
37558

> <Molecular_Formula>
C8H9N5O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.07054

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    4.5980    3.0950    0.0000 S   0  0
    2.8660   -0.9050    0.0000 S   0  0
    3.7320   -2.4050    0.0000 O   0  0
    3.5980    3.0950    0.0000 O   0  0
    5.5980    3.0950    0.0000 O   0  0
    4.5980   -0.9050    0.0000 N   0  0
    4.5980    4.0950    0.0000 N   0  0
    4.5980    2.0950    0.0000 C   0  0
    4.5980    0.0950    0.0000 C   0  0
    3.7320    1.5950    0.0000 C   0  0
    5.4640    1.5950    0.0000 C   0  0
    3.7320    0.5950    0.0000 C   0  0
    5.4640    0.5950    0.0000 C   0  0
    2.8660   -3.9050    0.0000 C   0  0
    2.8660   -2.9050    0.0000 C   0  0
    2.0000   -4.4050    0.0000 C   0  0
    3.7320   -1.4050    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  7  1  0
  1  8  1  0
  2 17  2  0
  3 15  1  0
  3 17  1  0
  6  9  1  0
  6 17  1  0
  8 10  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03333

> <Synonyms>
(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester

> <Origin>
Drug

> <PreferredName>
(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester

> <Canonical_Smiles>
CCCOC(=S)Nc1ccc(cc1)S(=O)(=O)N

> <MMDid>
37559

> <Molecular_Formula>
C10H14N2O3S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.044585

$$$$

  SciTegic01210910592D

  5  4  0  0  1  0            999 V2000
   -0.1250   -0.8640    0.0000 C   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 O   0  0
    0.3430    0.4860    0.0000 C   0  0
    1.1230    0.2160    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03335

> <Synonyms>
1-Bromopropane-2-Ol

> <Origin>
Drug

> <PreferredName>
1-Bromopropane-2-Ol

> <Canonical_Smiles>
CC(O)CBr

> <MMDid>
37560

> <Molecular_Formula>
C3H7BrO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.9680276

$$$$

  SciTegic01210910592D

 31 33  0  0  0  0            999 V2000
    8.0990   -5.9330    0.0000 F   0  0
    9.4650   -5.5670    0.0000 F   0  0
    9.0990   -4.2010    0.0000 F   0  0
    6.8670    2.9330    0.0000 O   0  0
    2.5370    2.4330    0.0000 O   0  0
    2.5370    4.4330    0.0000 O   0  0
    5.1350    5.9330    0.0000 O   0  5
    3.4030    5.9330    0.0000 O   0  0
    6.8670   -0.0670    0.0000 N   0  0
    6.8670   -2.0670    0.0000 N   0  0
    4.2690    5.4330    0.0000 N   0  3
    7.7330   -0.5670    0.0000 C   0  0
    6.0010   -0.5670    0.0000 C   0  0
    7.7330   -1.5670    0.0000 C   0  0
    6.0010   -1.5670    0.0000 C   0  0
    6.8670    0.9330    0.0000 C   0  0
    6.8670   -3.0670    0.0000 C   0  0
    6.0010    1.4330    0.0000 C   0  0
    7.7330   -3.5670    0.0000 C   0  0
    6.0010   -3.5670    0.0000 C   0  0
    6.0010    2.4330    0.0000 C   0  0
    7.7330   -4.5670    0.0000 C   0  0
    6.0010   -4.5670    0.0000 C   0  0
    5.1350    2.9330    0.0000 C   0  0
    6.8670   -5.0670    0.0000 C   0  0
    8.5990   -5.0670    0.0000 C   0  0
    5.1350    3.9330    0.0000 C   0  0
    4.2690    2.4330    0.0000 C   0  0
    4.2690    4.4330    0.0000 C   0  0
    3.4030    2.9330    0.0000 C   0  0
    3.4030    3.9330    0.0000 C   0  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
  4 21  2  0
  5 30  1  0
  6 31  1  0
  7 11  1  0
  8 11  2  0
  9 12  1  0
  9 13  1  0
  9 16  1  0
 10 14  1  0
 10 15  1  0
 10 17  1  0
 11 29  1  0
 12 14  1  0
 13 15  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 25  1  0
 24 27  2  0
 24 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  CHG  2   7  -1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03336

> <Synonyms>
BIA

> <Origin>
Drug

> <PreferredName>
BIA

> <Canonical_Smiles>
Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F

> <MMDid>
37561

> <Molecular_Formula>
C20H20F3N3O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.1355066

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
   -2.6110   -4.0460    0.0000 N   0  0
   -1.8960   -3.6330    0.0000 C   0  0
   -1.1820   -4.0460    0.0000 N   0  0
   -1.8960   -2.8080    0.0000 C   0  0
   -1.1820   -2.3960    0.0000 C   0  0
   -1.1820   -1.5710    0.0000 C   0  0
   -1.8960   -1.1580    0.0000 C   0  0
   -1.8960   -0.3330    0.0000 N   0  0
   -1.1820    0.0790    0.0000 C   0  0
   -0.4670   -0.3330    0.0000 O   0  0
   -1.1820    0.9040    0.0000 N   0  0
   -0.4670    1.3170    0.0000 C   0  0
    0.2470    0.9040    0.0000 C   0  0
    0.9620    1.3170    0.0000 C   0  0
    0.9620    2.1420    0.0000 C   0  0
    1.6760    2.5540    0.0000 O   0  0
    2.3910    2.1420    0.0000 C   0  0
    2.3910    1.3170    0.0000 C   0  0
    3.1050    0.9040    0.0000 C   0  0
    3.8200    1.3170    0.0000 C   0  0
    3.8200    2.1420    0.0000 C   0  0
    3.1050    2.5540    0.0000 C   0  0
    0.2470    2.5540    0.0000 C   0  0
   -0.4670    2.1420    0.0000 C   0  0
   -2.6110   -1.5710    0.0000 C   0  0
   -2.6110   -2.3960    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 25  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 24  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 23  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03337

> <Synonyms>
1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea

> <Origin>
Drug

> <PreferredName>
1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea

> <Canonical_Smiles>
NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1

> <MMDid>
37562

> <Molecular_Formula>
C20H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.142976

$$$$

  SciTegic01210910592D

 19 19  0  0  1  0            999 V2000
    2.2190   -4.3640    0.0000 C   0  0
    1.5040   -3.9510    0.0000 C   0  0
    1.5040   -3.1260    0.0000 C   0  0
    0.7900   -2.7140    0.0000 C   0  0
    0.7900   -1.8890    0.0000 C   0  0
    0.0750   -1.4760    0.0000 C   0  0
    0.0750   -0.6510    0.0000 C   0  0
   -0.6390   -0.2390    0.0000 O   0  0
   -0.6390    0.5860    0.0000 C   0  0
    0.0750    0.9990    0.0000 O   0  0
    0.0750    1.8240    0.0000 C   0  0
    0.7900    2.2360    0.0000 C   0  0
    1.5040    1.8240    0.0000 O   0  0
   -0.6390    2.2360    0.0000 C   0  0
   -0.6390    3.0610    0.0000 O   0  0
   -1.3540    1.8240    0.0000 C   0  0
   -2.0680    2.2360    0.0000 O   0  0
   -1.3540    0.9990    0.0000 C   0  0
   -2.0680    0.5860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03338

> <Synonyms>
Heptyl-Beta-D-Glucopyranoside

> <Origin>
Drug

> <PreferredName>
Heptyl-Beta-D-Glucopyranoside

> <Canonical_Smiles>
CCCCCCCOC1OC(CO)C(O)C(O)C1O

> <MMDid>
37563

> <Molecular_Formula>
C13H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.17294

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.7940   -1.7420    0.0000 O   0  0
    0.0790   -1.3290    0.0000 C   0  0
    0.0790   -0.5040    0.0000 C   0  0
    0.7940   -0.0920    0.0000 C   0  0
    0.7940    0.7330    0.0000 C   0  0
    0.0790    1.1460    0.0000 C   0  0
   -0.6350    0.7330    0.0000 C   0  0
   -1.3500    1.1460    0.0000 I   0  0
   -0.6350   -0.0920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03339

> <Synonyms>
3-Iodo-Benzyl Alcohol

> <Origin>
Drug

> <PreferredName>
3-Iodo-Benzyl Alcohol

> <Canonical_Smiles>
OCc1cccc(I)c1

> <MMDid>
37564

> <Molecular_Formula>
C7H7IO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.954158

$$$$

  SciTegic01210910592D

 15 14  0  0  1  0            999 V2000
    0.8520    1.0000    0.0000 C   0  0
    1.2650    0.2860    0.0000 C   0  0
    0.8520   -0.4290    0.0000 C   0  0
    0.0280   -0.4290    0.0000 P   0  0
    0.0280   -1.2540    0.0000 O   0  0
    0.0280    0.3960    0.0000 O   0  0
   -0.7980   -0.4290    0.0000 C   0  0
   -1.2100   -1.1430    0.0000 N   0  0
   -1.2100    0.2860    0.0000 C   0  0
   -2.0350    0.2860    0.0000 C   0  0
   -2.4480   -0.4290    0.0000 O   0  0
   -2.4480    1.0000    0.0000 O   0  0
    2.0900    0.2860    0.0000 C   0  0
    2.5020   -0.4290    0.0000 O   0  0
    2.5020    1.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03340

> <Synonyms>
3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid

> <Origin>
Drug

> <PreferredName>
3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid

> <Canonical_Smiles>
CC(CP(=O)(O)C(N)CC(=O)O)C(=O)O

> <MMDid>
37565

> <Molecular_Formula>
C7H14NO6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.055876

$$$$

  SciTegic01210910592D

 64 68  0  0  1  0            999 V2000
    3.8860    0.7540    0.0000 C   0  0
    3.0660    0.8410    0.0000 C   0  0
    2.2450    0.9270    0.0000 C   0  0
    3.1520    1.6610    0.0000 C   0  0
    3.9050    1.9970    0.0000 O   0  0
    3.9920    2.8170    0.0000 P   0  0
    4.8120    2.7310    0.0000 O   0  0
    3.1710    2.9040    0.0000 O   0  0
    4.0780    3.6380    0.0000 O   0  0
    3.4100    4.1230    0.0000 P   0  0
    3.8950    4.7900    0.0000 O   0  0
    2.9260    3.4550    0.0000 O   0  0
    2.7430    4.6080    0.0000 O   0  0
    1.9890    4.2720    0.0000 C   0  0
    1.3220    4.7570    0.0000 C   0  0
    1.3220    5.5820    0.0000 O   0  0
    0.5370    5.8370    0.0000 C   0  0
    0.0520    5.1690    0.0000 C   0  0
   -0.7730    5.1690    0.0000 O   0  0
    0.5370    4.5020    0.0000 C   0  0
    0.2820    3.7170    0.0000 O   0  0
   -0.5250    3.5460    0.0000 P   0  0
   -0.3530    2.7390    0.0000 O   0  0
   -0.6960    4.3530    0.0000 O   0  0
   -1.3320    3.3740    0.0000 O   0  0
    0.2820    6.6220    0.0000 N   0  0
    0.7670    7.2890    0.0000 C   0  0
    0.2820    7.9560    0.0000 N   0  0
   -0.5020    7.7010    0.0000 C   0  0
   -1.2170    8.1140    0.0000 C   0  0
   -1.2170    8.9390    0.0000 N   0  0
   -1.9310    7.7010    0.0000 N   0  0
   -1.9310    6.8760    0.0000 C   0  0
   -1.2170    6.4640    0.0000 N   0  0
   -0.5020    6.8760    0.0000 C   0  0
    2.9790    0.0200    0.0000 C   0  0
    3.6470   -0.4650    0.0000 O   0  0
    2.2260   -0.3150    0.0000 C   0  0
    1.5580    0.1700    0.0000 O   0  0
    2.1390   -1.1360    0.0000 N   0  0
    1.3860   -1.4710    0.0000 C   0  0
    1.3000   -2.2920    0.0000 C   0  0
    0.5460   -2.6270    0.0000 C   0  0
   -0.1220   -2.1420    0.0000 O   0  0
    0.4600   -3.4480    0.0000 N   0  0
   -0.2940   -3.7830    0.0000 C   0  0
   -0.3800   -4.6040    0.0000 C   0  0
   -1.1340   -4.9400    0.0000 S   0  0
   -1.2200   -5.7600    0.0000 C   0  0
   -1.9740   -6.0960    0.0000 C   0  0
   -2.6410   -5.6110    0.0000 O   0  0
   -2.0600   -6.9160    0.0000 N   0  0
   -2.8140   -7.2520    0.0000 C   0  0
   -2.9000   -8.0720    0.0000 C   0  0
   -3.6540   -8.4080    0.0000 C   0  0
   -4.3680   -7.9950    0.0000 C   0  0
   -4.9810   -8.5470    0.0000 N   0  0
   -4.6460   -9.3010    0.0000 C   0  0
   -4.9810  -10.0540    0.0000 C   0  0
   -4.4960  -10.7220    0.0000 C   0  0
   -3.6760  -10.6360    0.0000 C   0  0
   -3.1910  -11.3030    0.0000 Br  0  0
   -3.3400   -9.8820    0.0000 C   0  0
   -3.8250   -9.2150    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 64  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 64  2  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03341

> <Synonyms>
Coa-S-Acetyl 5-Bromotryptamine

> <Origin>
Drug

> <PreferredName>
Coa-S-Acetyl 5-Bromotryptamine

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc45

> <MMDid>
37566

> <Molecular_Formula>
C33H47BrN9O17P3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
9

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.1206906

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    1.7650   -1.4070    0.0000 C   0  0
    1.0510   -1.8200    0.0000 C   0  0
    1.0510   -2.6450    0.0000 O   0  0
    0.3360   -1.4070    0.0000 N   0  0
    0.3360   -0.5820    0.0000 C   0  0
    1.0510   -0.1700    0.0000 C   0  0
    1.0510    0.6550    0.0000 C   0  0
    0.3360    1.0680    0.0000 C   0  0
   -0.3780    0.6550    0.0000 C   0  0
   -0.3780   -0.1700    0.0000 C   0  0
   -1.0930   -0.5820    0.0000 N   0  0
   -1.8070   -0.1700    0.0000 C   0  0
   -1.8070    0.6550    0.0000 N   0  0
   -2.5220   -0.5820    0.0000 N   0  0
    0.3360    1.8930    0.0000 C   0  0
   -0.3780    2.3050    0.0000 O   0  0
    1.0510    2.3050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03342

> <Synonyms>
4-(Acetylamino)-3-Guanidinobenzoic Acid

> <Origin>
Drug

> <PreferredName>
4-(Acetylamino)-3-Guanidinobenzoic Acid

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O

> <MMDid>
37567

> <Molecular_Formula>
C10H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.106591

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 O   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  5
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  5
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  7  8  1  0
  7  9  2  0
M  CHG  2   6  -1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03343

> <Synonyms>
Malate Like Intermediate

> <Origin>
Drug

> <PreferredName>
Malate Like Intermediate

> <Canonical_Smiles>
OC(\C=C(/O)\[O-])C(=O)[O-]

> <MMDid>
37568

> <Molecular_Formula>
C4H4O5

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
132.004777

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    1.1560   -3.2920    0.0000 N   0  0
    1.1560   -2.4660    0.0000 C   0  0
    1.8700   -2.0540    0.0000 N   0  0
    1.8700   -1.2290    0.0000 C   0  0
    1.1560   -0.8160    0.0000 N   0  0
    0.4420   -1.2290    0.0000 C   0  0
   -0.3430   -0.9740    0.0000 N   0  0
   -0.5980   -0.1900    0.0000 C   0  0
   -0.1130    0.4780    0.0000 O   0  0
   -0.5980    1.1450    0.0000 C   0  0
   -0.3430    1.9300    0.0000 C   0  0
    0.4640    2.1020    0.0000 O   0  0
    0.7190    2.8860    0.0000 P   0  0
   -0.0660    3.1410    0.0000 O   0  0
    1.5030    2.6310    0.0000 O   0  0
    0.9740    3.6710    0.0000 O   0  0
   -1.3830    0.8900    0.0000 C   0  0
   -2.0500    1.3750    0.0000 O   0  0
   -1.3830    0.0660    0.0000 C   0  0
   -2.0500   -0.4190    0.0000 O   0  0
   -0.8280   -1.6420    0.0000 C   0  0
   -1.6530   -1.6420    0.0000 Br  0  0
   -0.3430   -2.3090    0.0000 N   0  0
    0.4420   -2.0540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 24  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 24  1  0
  7  8  1  0
  7 21  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03349

> <Synonyms>
8-Bromo-Adenosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
8-Bromo-Adenosine-5'-Monophosphate

> <Canonical_Smiles>
Nc1ncnc2c1nc(Br)n2C3OC(COP(=O)(O)O)C(O)C3O

> <MMDid>
37569

> <Molecular_Formula>
C10H13BrN5O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.9735996

$$$$

  SciTegic01210910592D

  7  6  0  0  0  0            999 V2000
    0.4120   -0.7140    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  1
   -0.4120   -0.7140    0.0000 N   0  0
   -0.4120    0.7140    0.0000 N   0  0
    0.4120    0.7140    0.0000 N   0  0
    0.8250    0.0000    0.0000 N   0  0
   -0.8250    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
M  CHG  1   2   3
M  END
> <Source>
DrugBank

> <Source_Id>
DB03350

> <Synonyms>
Cobalt Hexammine Ion

> <Origin>
Drug

> <PreferredName>
Cobalt Hexammine Ion

> <Canonical_Smiles>
N[Co+3](N)(N)(N)(N)N

> <MMDid>
37570

> <Molecular_Formula>
CoH12N6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
155.0471912

$$$$

  SciTegic01210910592D

 25 28  0  0  0  0            999 V2000
   -1.2580   -1.2540    0.0000 C   0  0
   -1.2580   -0.4290    0.0000 C   0  0
   -0.5430   -0.0160    0.0000 C   0  0
    0.1720   -0.4290    0.0000 C   0  0
    0.8860   -0.0160    0.0000 N   0  0
    1.6000   -0.4290    0.0000 C   0  0
    1.6000   -1.2540    0.0000 C   0  0
    2.3150   -1.6660    0.0000 C   0  0
    3.0290   -1.2540    0.0000 C   0  0
    3.0290   -0.4290    0.0000 C   0  0
    3.7440   -0.0160    0.0000 N   0  0
    3.7440    0.8080    0.0000 C   0  0
    3.0290    1.2210    0.0000 C   0  0
    2.3150    0.8080    0.0000 C   0  0
    2.3150   -0.0160    0.0000 C   0  0
   -0.5430    0.8080    0.0000 C   0  0
   -1.2580    1.2210    0.0000 N   0  0
   -1.9720    0.8080    0.0000 C   0  0
   -2.6860    1.2210    0.0000 N   0  0
   -3.4010    0.8080    0.0000 C   0  0
   -4.1150    1.2210    0.0000 N   0  0
   -3.4010   -0.0160    0.0000 N   0  0
   -2.6860   -0.4290    0.0000 C   0  0
   -2.6860   -1.2540    0.0000 N   0  0
   -1.9720   -0.0160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 25  2  0
  3  4  1  0
  3 16  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 25  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03351

> <Synonyms>
Sri-9439

> <Origin>
Drug

> <PreferredName>
Sri-9439

> <Canonical_Smiles>
Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14

> <MMDid>
37571

> <Molecular_Formula>
C18H17N7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.154543

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    0.9780    0.9570    0.0000 N   0  0
    0.8220    0.1470    0.0000 C   0  0
    0.0420   -0.1230    0.0000 C   0  0
   -0.5810    0.4170    0.0000 S   0  0
   -1.3610    0.1470    0.0000 As  0  0
   -1.0910   -0.6320    0.0000 O   0  0
   -1.6310    0.9270    0.0000 O   0  0
   -2.1400   -0.1230    0.0000 O   0  0
    1.4460   -0.3930    0.0000 C   0  0
    1.2900   -1.2030    0.0000 O   0  0
    2.2250   -0.1230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03352

> <Synonyms>
S-Arsonocysteine

> <Origin>
Drug

> <PreferredName>
S-Arsonocysteine

> <Canonical_Smiles>
NC(CS[As](=O)(O)O)C(=O)O

> <MMDid>
37572

> <Molecular_Formula>
C3H8AsNO5S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.9339164

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    1.6400   -2.7940    0.0000 O   0  0
    2.1920   -2.1800    0.0000 C   0  0
    2.9990   -2.3520    0.0000 O   0  0
    1.9370   -1.3960    0.0000 C   0  0
    1.1300   -1.2240    0.0000 C   0  0
    0.8750   -0.4400    0.0000 C   0  0
    0.0680   -0.2680    0.0000 C   0  0
   -0.1870    0.5160    0.0000 C   0  0
    0.2980    1.1840    0.0000 S   0  0
   -0.1870    1.8510    0.0000 C   0  0
   -0.9720    1.5960    0.0000 C   0  0
   -1.7560    1.8510    0.0000 N   0  0
   -2.2410    1.1840    0.0000 C   0  0
   -3.0660    1.1840    0.0000 N   0  0
   -1.7560    0.5160    0.0000 N   0  0
   -0.9720    0.7710    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03353

> <Synonyms>
2-Iminobiotin

> <Origin>
Drug

> <PreferredName>
2-Iminobiotin

> <Canonical_Smiles>
OC(=O)CCCCC1SCC2NC(=N)NC12

> <MMDid>
37573

> <Molecular_Formula>
C10H17N3O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.104148

$$$$

  SciTegic01210910592D

 17 18  0  0  1  0            999 V2000
   -1.8370   -2.3270    0.0000 C   0  0
   -1.5820   -1.5420    0.0000 C   0  0
   -0.7980   -1.2870    0.0000 O   0  0
   -0.7980   -0.4620    0.0000 C   0  0
   -1.5820   -0.2070    0.0000 N   0  0
   -2.0670   -0.8750    0.0000 N   0  0
   -0.1300    0.0220    0.0000 C   0  0
    0.6230   -0.3130    0.0000 O   0  0
    1.2910    0.1720    0.0000 C   0  0
    2.0450   -0.1640    0.0000 C   0  0
    2.1310   -0.9840    0.0000 O   0  0
    1.2050    0.9920    0.0000 C   0  0
    1.8720    1.4770    0.0000 O   0  0
    0.4510    1.3280    0.0000 C   0  0
    0.3650    2.1480    0.0000 O   0  0
   -0.2160    0.8430    0.0000 C   0  0
   -0.9700    1.1790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03354

> <Synonyms>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole

> <Origin>
Drug

> <PreferredName>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole

> <Canonical_Smiles>
Cc1oc(nn1)C2OC(CO)C(O)C(O)C2O

> <MMDid>
37574

> <Molecular_Formula>
C9H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.085188

$$$$

  SciTegic01210910592D

 30 32  0  0  1  0            999 V2000
    2.2840   -3.7630    0.0000 C   0  0
    3.0370   -3.4270    0.0000 C   0  0
    3.7050   -3.9120    0.0000 O   0  0
    3.1230   -2.6070    0.0000 C   0  0
    3.8770   -2.2710    0.0000 N   0  0
    2.4560   -2.1220    0.0000 C   0  0
    1.7020   -2.4570    0.0000 O   0  0
    2.5420   -1.3010    0.0000 N   0  0
    1.8750   -0.8160    0.0000 S   0  0
    2.3600   -0.1490    0.0000 O   0  0
    1.3900   -1.4840    0.0000 O   0  0
    1.2070   -0.3320    0.0000 O   0  0
    0.4540   -0.6670    0.0000 C   0  0
   -0.2140   -0.1820    0.0000 C   0  0
   -0.2140    0.6430    0.0000 O   0  0
   -0.9980    0.8980    0.0000 C   0  0
   -1.4830    0.2300    0.0000 C   0  0
   -2.3080    0.2300    0.0000 O   0  0
   -0.9980   -0.4370    0.0000 C   0  0
   -1.2530   -1.2220    0.0000 O   0  0
   -1.2530    1.6820    0.0000 N   0  0
   -0.7680    2.3500    0.0000 C   0  0
   -1.2530    3.0170    0.0000 N   0  0
   -2.0380    2.7620    0.0000 C   0  0
   -2.7520    3.1750    0.0000 C   0  0
   -2.7520    4.0000    0.0000 N   0  0
   -3.4670    2.7620    0.0000 N   0  0
   -3.4670    1.9370    0.0000 C   0  0
   -2.7520    1.5250    0.0000 N   0  0
   -2.0380    1.9370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 30  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 30  2  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03355

> <Synonyms>
5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine

> <Origin>
Drug

> <PreferredName>
5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine

> <Canonical_Smiles>
CC(O)C(N)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37575

> <Molecular_Formula>
C14H21N7O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.117234

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
   -1.1560   -3.0760    0.0000 C   0  0
   -1.4110   -2.2920    0.0000 N   0  0
   -0.9260   -1.6240    0.0000 C   0  0
   -1.4110   -0.9570    0.0000 N   0  0
   -1.1560   -0.1720    0.0000 C   0  0
   -0.3710    0.0830    0.0000 O   0  0
   -0.3710    0.9080    0.0000 C   0  0
    0.2960    1.3920    0.0000 C   0  0
    1.0500    1.0570    0.0000 O   0  0
    1.7170    1.5420    0.0000 P   0  0
    1.2320    2.2090    0.0000 O   0  0
    2.2020    0.8740    0.0000 O   0  0
    2.3840    2.0270    0.0000 O   0  0
    3.1380    1.6910    0.0000 P   0  0
    3.4740    2.4450    0.0000 O   0  0
    2.8030    0.9380    0.0000 O   0  0
    3.8920    1.3560    0.0000 O   0  0
    3.9780    0.5350    0.0000 P   0  0
    4.7990    0.6220    0.0000 O   0  0
    3.1580    0.4490    0.0000 O   0  0
    4.0640   -0.2850    0.0000 O   0  0
   -1.1560    1.1620    0.0000 C   0  0
   -1.4110    1.9470    0.0000 O   0  0
   -1.6410    0.4950    0.0000 C   0  0
   -2.4660    0.4950    0.0000 O   0  0
   -2.1960   -1.2120    0.0000 C   0  0
   -2.1960   -2.0370    0.0000 C   0  0
   -2.9100   -2.4490    0.0000 C   0  0
   -2.9100   -3.2740    0.0000 O   0  0
   -3.6250   -2.0370    0.0000 N   0  0
   -3.6250   -1.2120    0.0000 C   0  0
   -2.9100   -0.7990    0.0000 N   0  0
   -4.3390   -0.7990    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 27  1  0
  3  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  7  8  1  0
  7 22  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  2  0
 26 32  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03358

> <Synonyms>
7n-Methyl-8-Hydroguanosine-5'-Triphosphate

> <Origin>
Drug

> <PreferredName>
7n-Methyl-8-Hydroguanosine-5'-Triphosphate

> <Canonical_Smiles>
CN1CN(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
37576

> <Molecular_Formula>
C11H20N5O14P3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.021966

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    1.6240   -1.6740    0.0000 C   0  0
    0.7980   -1.6740    0.0000 N   0  3
   -0.0260   -1.6740    0.0000 C   0  0
    0.7980   -2.4990    0.0000 C   0  0
    0.7980   -0.8490    0.0000 C   0  0
    1.5130   -0.4370    0.0000 C   0  0
    1.5130    0.3880    0.0000 C   0  0
    0.7980    0.8010    0.0000 C   0  0
    0.0840    0.3880    0.0000 C   0  0
    0.0840   -0.4370    0.0000 C   0  0
   -0.6300    0.8010    0.0000 C   0  0
   -1.0430    0.0860    0.0000 O   0  0
   -0.2180    1.5150    0.0000 O   0  0
   -1.3450    1.2130    0.0000 C   0  0
   -1.7570    0.4990    0.0000 F   0  0
   -0.9320    1.9280    0.0000 F   0  0
   -2.0590    1.6260    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03359

> <Synonyms>
M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

> <Origin>
Drug

> <PreferredName>
M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

> <Canonical_Smiles>
C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F

> <MMDid>
37577

> <Molecular_Formula>
C11H15F3NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
250.1060376

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -0.9960   -0.8650    0.0000 C   0  0
   -0.1800   -0.9830    0.0000 C   0  0
    0.1260   -1.7490    0.0000 O   0  0
    0.3310   -0.3350    0.0000 N   0  0
    1.1550   -0.3670    0.0000 C   0  0
    1.4400    0.4070    0.0000 C   0  0
    0.7920    0.9170    0.0000 C   0  0
    0.1070    0.4590    0.0000 C   0  0
   -0.6680    0.7440    0.0000 C   0  0
   -1.3020    0.2160    0.0000 O   0  0
   -0.8080    1.5570    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03360

> <Synonyms>
N-Acetylproline

> <Origin>
Drug

> <PreferredName>
N-Acetylproline

> <Canonical_Smiles>
CC(=O)N1CCCC1C(=O)O

> <MMDid>
37578

> <Molecular_Formula>
C7H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.073894

$$$$

  SciTegic01210910592D

 29 31  0  0  1  0            999 V2000
   -0.1920    2.2530    0.0000 C   0  0
   -0.8750    1.7910    0.0000 C   0  0
   -1.6170    2.1510    0.0000 O   0  0
   -0.8160    0.9680    0.0000 C   0  0
   -1.5310    1.3800    0.0000 N   0  0
   -2.2450    0.9680    0.0000 C   0  0
   -2.9600    1.3800    0.0000 N   0  0
   -3.6740    0.9680    0.0000 C   0  0
   -4.3890    1.3800    0.0000 C   0  0
   -3.6740    0.1430    0.0000 N   0  0
   -2.9600   -0.2700    0.0000 C   0  0
   -2.2450    0.1430    0.0000 C   0  0
   -1.5310   -0.2700    0.0000 C   0  0
   -0.8160    0.1430    0.0000 N   0  0
   -0.0320   -0.1120    0.0000 C   0  0
    0.4530    0.5550    0.0000 C   0  0
    1.2780    0.5550    0.0000 C   0  0
    1.6910   -0.1590    0.0000 C   0  0
    2.5160   -0.1590    0.0000 O   0  0
    2.9280   -0.8740    0.0000 P   0  0
    3.6430   -0.4610    0.0000 O   0  0
    2.2140   -1.2860    0.0000 O   0  0
    3.3410   -1.5880    0.0000 O   0  0
    2.9280   -2.3030    0.0000 P   0  0
    3.6430   -2.7150    0.0000 O   0  0
    2.2140   -1.8900    0.0000 O   0  0
    2.5160   -3.0170    0.0000 O   0  0
   -0.0320    1.2230    0.0000 S   0  0
    0.2230   -0.8970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 14  1  0
  4 28  1  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 29  1  0
 16 17  1  0
 16 28  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03361

> <Synonyms>
2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

> <Origin>
Drug

> <PreferredName>
2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

> <Canonical_Smiles>
CC(O)C12Nc3nc(C)ncc3CN1C(=C(CCOP(=O)(O)OP(=O)(O)O)S2)C

> <MMDid>
37579

> <Molecular_Formula>
C14H22N4O8P2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.063361

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    2.2620    0.9620    0.0000 C   0  0
    2.2620    0.1380    0.0000 N   0  0
    2.9770   -0.2750    0.0000 C   0  0
    1.5480   -0.2750    0.0000 C   0  0
    0.8340    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -1.3100   -1.1000    0.0000 N   0  0
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 O   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03362

> <Synonyms>
N-Dimethyl-Lysine

> <Origin>
Drug

> <PreferredName>
N-Dimethyl-Lysine

> <Canonical_Smiles>
CN(C)CCCCC(N)C(=O)O

> <MMDid>
37580

> <Molecular_Formula>
C8H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.136828

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
    2.7130   -0.4310    0.0000 C   0  0
    1.9670   -0.7830    0.0000 S   0  0
    1.2880   -0.3130    0.0000 C   0  0
    0.5420   -0.6660    0.0000 C   0  0
   -0.1360   -0.1960    0.0000 C   0  0
   -0.8820   -0.5480    0.0000 N   0  0
   -1.5600   -0.0780    0.0000 C   0  0
   -1.4920    0.7440    0.0000 N   0  0
   -2.3060   -0.4310    0.0000 O   0  0
   -0.0680    0.6260    0.0000 C   0  0
   -0.7460    1.0960    0.0000 O   0  0
    0.6780    0.9790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03364

> <Synonyms>
N-Carbamyl-D-Methionine

> <Origin>
Drug

> <PreferredName>
N-Carbamyl-D-Methionine

> <Canonical_Smiles>
CSCCC(NC(=O)N)C(=O)O

> <MMDid>
37581

> <Molecular_Formula>
C6H12N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.056864

$$$$

  SciTegic01210910592D

 22 24  0  0  0  0            999 V2000
    2.4680    2.5880    0.0000 C   0  0
    2.4680    1.7620    0.0000 O   0  0
    1.7540    1.3500    0.0000 C   0  0
    1.0390    1.7620    0.0000 C   0  0
    0.3250    1.3500    0.0000 C   0  0
   -0.3900    1.7620    0.0000 N   0  0
   -1.1040    1.3500    0.0000 C   0  0
   -1.1040    0.5250    0.0000 N   0  0
   -0.3900    0.1120    0.0000 C   0  0
   -0.3900   -0.7120    0.0000 N   0  0
   -1.1040   -1.1250    0.0000 C   0  0
   -1.8190   -0.7120    0.0000 C   0  0
   -2.5330   -1.1250    0.0000 C   0  0
   -2.5330   -1.9500    0.0000 C   0  0
   -1.8190   -2.3620    0.0000 C   0  0
   -1.8190   -3.1880    0.0000 O   0  0
   -1.1040   -1.9500    0.0000 C   0  0
    0.3250    0.5250    0.0000 C   0  0
    1.0390    0.1120    0.0000 C   0  0
    1.7540    0.5250    0.0000 C   0  0
    2.4680    0.1120    0.0000 O   0  0
    2.4680   -0.7120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 20  2  0
  4  5  2  0
  5  6  1  0
  5 18  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03365

> <Synonyms>
4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline

> <Origin>
Drug

> <PreferredName>
4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline

> <Canonical_Smiles>
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC

> <MMDid>
37582

> <Molecular_Formula>
C16H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.111342

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
   -0.2170   -0.6670    0.0000 N   0  0
    0.5680   -0.4120    0.0000 C   0  0
    0.5680    0.4120    0.0000 C   0  0
   -0.2170    0.6670    0.0000 N   0  3
   -0.7020    0.0000    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03366

> <Synonyms>
Imidazole

> <Origin>
Drug

> <PreferredName>
Imidazole

> <Canonical_Smiles>
c1c[nH]c[nH+]1

> <MMDid>
37583

> <Molecular_Formula>
C3H5N2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
69.045822

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
   -0.2160   -4.2030    0.0000 O   0  0
   -0.7680   -3.5900    0.0000 C   0  0
   -1.5750   -3.7610    0.0000 O   0  0
   -0.5130   -2.8050    0.0000 C   0  0
    0.2940   -2.6330    0.0000 C   0  0
    0.5490   -1.8490    0.0000 N   0  0
   -0.0030   -1.2360    0.0000 C   0  0
   -0.8100   -1.4070    0.0000 O   0  0
    0.2520   -0.4510    0.0000 C   0  0
    1.0360   -0.1960    0.0000 S   0  0
    1.0360    0.6290    0.0000 C   0  0
    0.2520    0.8840    0.0000 C   0  0
   -0.2330    0.2160    0.0000 C   0  0
   -0.0030    1.6680    0.0000 C   0  0
    0.5490    2.2820    0.0000 C   0  0
    0.2940    3.0660    0.0000 C   0  0
   -0.5130    3.2380    0.0000 C   0  0
   -1.0650    2.6250    0.0000 C   0  0
   -0.8100    1.8400    0.0000 C   0  0
   -0.7680    4.0220    0.0000 C   0  0
   -0.2160    4.6350    0.0000 C   0  0
   -0.4710    5.4200    0.0000 C   0  0
   -1.2780    5.5920    0.0000 N   0  0
   -1.8300    4.9780    0.0000 C   0  0
   -1.5750    4.1940    0.0000 C   0  0
    0.8460   -3.2460    0.0000 C   0  0
    0.5910   -4.0310    0.0000 C   0  0
    1.1430   -4.6440    0.0000 C   0  0
    1.9500   -4.4730    0.0000 C   0  0
    2.2050   -3.6880    0.0000 C   0  0
    1.6530   -3.0750    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03367

> <Synonyms>
PF-00356231

> <Origin>
Drug

> <PreferredName>
PF-00356231

> <Canonical_Smiles>
OC(=O)CC(NC(=O)c1cc(cs1)c2ccc(cc2)c3ccncc3)c4ccccc4

> <MMDid>
37584

> <Molecular_Formula>
C25H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.119464

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    1.0770    0.3890    0.0000 C   0  0
    0.8330    1.1780    0.0000 C   0  0
    1.5480    1.5900    0.0000 C   0  0
    2.2620    1.1780    0.0000 O   0  0
    1.5480    2.4150    0.0000 N   0  0
    0.8330    2.8280    0.0000 C   0  0
    0.8330    3.6530    0.0000 O   0  0
    0.1190    2.4150    0.0000 N   0  0
    0.1190    1.5900    0.0000 C   0  0
   -0.5960    1.1780    0.0000 O   0  0
    0.5890    0.3890    0.0000 C   0  0
   -0.2150    0.2060    0.0000 C   0  0
   -0.4590   -0.5820    0.0000 C   0  0
    0.1020   -1.1870    0.0000 C   0  0
   -0.1420   -1.9750    0.0000 O   0  0
   -0.9470   -2.1580    0.0000 C   0  0
   -1.5070   -1.5530    0.0000 C   0  0
   -2.3120   -1.7360    0.0000 C   0  0
   -2.5560   -2.5240    0.0000 C   0  0
   -1.9950   -3.1290    0.0000 C   0  0
   -1.1900   -2.9460    0.0000 C   0  0
    0.9060   -1.0040    0.0000 C   0  0
    1.1500   -0.2160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  2 11  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 11 23  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03368

> <Synonyms>
5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione

> <Origin>
Drug

> <PreferredName>
5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione

> <Canonical_Smiles>
CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2

> <MMDid>
37585

> <Molecular_Formula>
C17H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.095358

$$$$

  SciTegic01210910592D

 15 17  0  0  0  0            999 V2000
    1.5720    1.1820    0.0000 N   0  0
    0.8570    0.7700    0.0000 C   0  0
    0.1430    1.1820    0.0000 C   0  0
   -0.5720    0.7700    0.0000 C   0  0
   -1.2860    1.1820    0.0000 C   0  0
   -2.0010    0.7700    0.0000 C   0  0
   -2.0010   -0.0550    0.0000 C   0  0
   -1.2860   -0.4680    0.0000 C   0  0
   -0.5720   -0.0550    0.0000 C   0  0
    0.1430   -0.4680    0.0000 C   0  0
    0.1430   -1.2920    0.0000 C   0  0
    0.8570   -1.7050    0.0000 C   0  0
    1.5720   -1.2920    0.0000 C   0  0
    1.5720   -0.4680    0.0000 C   0  0
    0.8570   -0.0550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 15  2  0
  3  4  2  0
  4  5  1  0
  4  9  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03369

> <Synonyms>
9-Aminophenanthrene

> <Origin>
Drug

> <PreferredName>
9-Aminophenanthrene

> <Canonical_Smiles>
Nc1cc2ccccc2c3ccccc13

> <MMDid>
37586

> <Molecular_Formula>
C14H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.089149

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -1.6560   -0.7280    0.0000 C   0  0
   -1.4000    0.0570    0.0000 C   0  0
   -1.9530    0.6700    0.0000 O   0  0
   -0.5940    0.2280    0.0000 C   0  0
   -0.0420   -0.3850    0.0000 C   0  0
   -0.2960   -1.1700    0.0000 C   0  0
    0.2560   -1.7830    0.0000 C   0  0
    0.0010   -2.5670    0.0000 C   0  0
    0.5530   -3.1800    0.0000 C   0  0
    1.3600   -3.0090    0.0000 C   0  0
    1.6150   -2.2240    0.0000 C   0  0
    2.4220   -2.0530    0.0000 Cl  0  0
    1.0620   -1.6110    0.0000 C   0  0
    1.3180   -0.8260    0.0000 Cl  0  0
   -0.3390    1.0130    0.0000 N   0  0
    0.4460    1.2680    0.0000 C   0  0
    0.4460    2.0930    0.0000 N   0  0
   -0.3390    2.3480    0.0000 C   0  0
   -0.8240    1.6800    0.0000 C   0  0
   -0.5940    3.1320    0.0000 C   0  0
   -1.4000    3.3040    0.0000 N   0  0
   -0.0420    3.7450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 19  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03370

> <Synonyms>
FR239087

> <Origin>
Drug

> <PreferredName>
FR239087

> <Canonical_Smiles>
CC(O)C(CCc1cccc(Cl)c1Cl)n2cnc(c2)C(=O)N

> <MMDid>
37587

> <Molecular_Formula>
C15H17Cl2N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.06978242

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
   -2.7180    1.0130    0.0000 N   0  0
   -2.6060    0.1960    0.0000 C   0  0
   -1.8430   -0.1170    0.0000 C   0  0
   -1.1910    0.3880    0.0000 C   0  0
   -0.4270    0.0760    0.0000 C   0  0
   -0.3160   -0.7420    0.0000 O   0  0
    0.2250    0.5810    0.0000 O   0  0
    0.9890    0.2680    0.0000 C   0  0
    1.1850   -0.5330    0.0000 O   0  0
    2.0080   -0.5940    0.0000 C   0  0
    2.4420   -1.2960    0.0000 C   0  0
    2.0510   -2.0220    0.0000 O   0  0
    2.3200    0.1700    0.0000 C   0  0
    3.1210    0.3660    0.0000 O   0  0
    1.6900    0.7030    0.0000 C   0  0
    1.5060    1.5070    0.0000 O   0  0
    1.9920    1.4710    0.0000 F   0  0
   -3.2590   -0.3100    0.0000 C   0  0
   -3.1480   -1.1270    0.0000 O   0  0
   -4.0220    0.0030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03371

> <Synonyms>
Modified Ribosylated Glutamyl Ester

> <Origin>
Drug

> <PreferredName>
Modified Ribosylated Glutamyl Ester

> <Canonical_Smiles>
NC(CCC(O)OC1OC(CO)C(O)C1(O)F)C(=O)O

> <MMDid>
37588

> <Molecular_Formula>
C10H18FNO8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.1016472

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
   -3.7940   -0.3980    0.0000 S   0  0
   -3.0790   -0.8100    0.0000 C   0  0
   -2.3650   -0.3980    0.0000 C   0  0
   -1.6500   -0.8100    0.0000 C   0  0
   -1.6500   -1.6350    0.0000 O   0  0
   -0.9360   -0.3980    0.0000 N   0  0
   -0.9360    0.4280    0.0000 C   0  0
   -0.2210    0.8400    0.0000 C   0  0
    0.4930    0.4280    0.0000 C   0  0
    0.4930   -0.3980    0.0000 C   0  0
   -0.2210   -0.8100    0.0000 C   0  0
    1.2780   -0.6520    0.0000 N   0  0
    1.7630    0.0150    0.0000 C   0  0
    2.5830    0.1010    0.0000 C   0  0
    2.9190    0.8550    0.0000 C   0  0
    2.4340    1.5220    0.0000 C   0  0
    1.6130    1.4360    0.0000 C   0  0
    1.2780    0.6820    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03372

> <Synonyms>
3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One

> <Origin>
Drug

> <PreferredName>
3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One

> <Canonical_Smiles>
SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23

> <MMDid>
37589

> <Molecular_Formula>
C14H16N2OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.098334

$$$$

  SciTegic01210910592D

 34 38  0  0  0  0            999 V2000
    5.9260    1.4670    0.0000 C   0  0
    5.2120    1.8800    0.0000 C   0  0
    5.2120    2.7050    0.0000 N   0  0
    4.4980    1.4670    0.0000 N   0  0
    3.7830    1.8800    0.0000 C   0  0
    3.0690    1.4670    0.0000 C   0  0
    3.0690    0.6420    0.0000 C   0  0
    3.7830    0.2300    0.0000 C   0  0
    4.4980    0.6420    0.0000 C   0  0
    2.3540    0.2300    0.0000 O   0  0
    1.6400    0.6420    0.0000 C   0  0
    1.6400    1.4670    0.0000 C   0  0
    0.9250    1.8800    0.0000 C   0  0
    0.2110    1.4670    0.0000 C   0  0
   -0.5740    1.7220    0.0000 N   0  0
   -1.0590    1.0550    0.0000 C   0  0
   -1.8840    1.0550    0.0000 C   0  0
   -0.5740    0.3880    0.0000 N   0  3
   -0.8290   -0.3970    0.0000 C   0  0
   -1.6360   -0.5690    0.0000 C   0  0
   -2.1880    0.0440    0.0000 C   0  0
   -2.9950   -0.1270    0.0000 C   0  0
   -3.2500   -0.9120    0.0000 C   0  0
   -4.0570   -1.0830    0.0000 C   0  0
   -4.3120   -1.8680    0.0000 C   0  0
   -3.7600   -2.4810    0.0000 C   0  0
   -2.9530   -2.3090    0.0000 C   0  0
   -2.6980   -1.5250    0.0000 C   0  0
   -1.8910   -1.3530    0.0000 C   0  0
   -4.0140   -3.2660    0.0000 C   0  0
   -3.4620   -3.8790    0.0000 N   0  0
   -4.8220   -3.4370    0.0000 N   0  0
    0.2110    0.6420    0.0000 C   0  0
    0.9250    0.2300    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 11 34  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 33  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 33  1  0
 19 20  1  0
 20 21  1  0
 20 29  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 30  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
M  CHG  1  18   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03373

> <Synonyms>
ZK-806711

> <Origin>
Drug

> <PreferredName>
ZK-806711

> <Canonical_Smiles>
CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(cc5c4)C(=N)N)c3c2

> <MMDid>
37590

> <Molecular_Formula>
C27H31N6O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
455.256483

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
    4.0910   -2.5450    0.0000 C   0  0
    3.3370   -2.8810    0.0000 C   0  0
    3.2510   -3.7010    0.0000 N   0  0
    2.6700   -2.3960    0.0000 C   0  0
    1.9160   -2.7320    0.0000 O   0  0
    2.7560   -1.5760    0.0000 N   0  0
    2.0890   -1.0910    0.0000 S   0  0
    2.5740   -0.4230    0.0000 O   0  0
    1.6040   -1.7580    0.0000 O   0  0
    1.4210   -0.6060    0.0000 O   0  0
    0.6680   -0.9410    0.0000 C   0  0
    0.0000   -0.4560    0.0000 C   0  0
    0.0000    0.3690    0.0000 O   0  0
   -0.7840    0.6240    0.0000 C   0  0
   -1.2700   -0.0440    0.0000 C   0  0
   -2.0940   -0.0440    0.0000 O   0  0
   -0.7840   -0.7110    0.0000 C   0  0
   -1.0400   -1.4960    0.0000 O   0  0
   -1.0400    1.4080    0.0000 N   0  0
   -0.5550    2.0760    0.0000 C   0  0
   -1.0400    2.7430    0.0000 N   0  0
   -1.8240    2.4880    0.0000 C   0  0
   -2.5390    2.9010    0.0000 C   0  0
   -2.5390    3.7260    0.0000 N   0  0
   -3.2530    2.4880    0.0000 N   0  0
   -3.2530    1.6630    0.0000 C   0  0
   -2.5390    1.2510    0.0000 N   0  0
   -1.8240    1.6630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  1  0
 19 28  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03376

> <Synonyms>
'5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine

> <Origin>
Drug

> <PreferredName>
'5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine

> <Canonical_Smiles>
CC(N)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37591

> <Molecular_Formula>
C13H19N7O7S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.106669

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    1.3040    0.9110    0.0000 O   0  0
    1.2090    0.0910    0.0000 C   0  0
    1.8720   -0.4010    0.0000 O   0  0
    0.4520   -0.2370    0.0000 C   0  0
   -0.2100    0.2550    0.0000 C   0  0
   -0.9670   -0.0730    0.0000 P   0  0
   -0.6400   -0.8300    0.0000 O   0  0
   -1.2950    0.6840    0.0000 O   0  0
   -1.7240   -0.4010    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03379

> <Synonyms>
2-Carboxyethylphosphonic Acid

> <Origin>
Drug

> <PreferredName>
2-Carboxyethylphosphonic Acid

> <Canonical_Smiles>
OC(=O)CCP(=O)(O)O

> <MMDid>
37592

> <Molecular_Formula>
C3H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.003112

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    2.8660    2.8450    0.0000 O   0  0
    2.8660   -3.1550    0.0000 O   0  0
    4.5980    0.8450    0.0000 N   0  0
    4.5980    2.8450    0.0000 N   0  0
    2.8660    0.8450    0.0000 C   0  0
    3.7320    1.3450    0.0000 C   0  0  1  0  0  0
    2.8660   -0.1550    0.0000 C   0  0
    3.7320   -0.6550    0.0000 C   0  0
    2.0000   -0.6550    0.0000 C   0  0
    3.7320    2.3450    0.0000 C   0  0
    3.7320   -1.6550    0.0000 C   0  0
    2.0000   -1.6550    0.0000 C   0  0
    2.8660   -2.1550    0.0000 C   0  0
  1 10  2  0
  2 13  1  0
  6  3  1  1
  4 10  1  0
  5  6  1  0
  5  7  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03380

> <Synonyms>
L-Tyrosinamide

> <Origin>
Drug

> <PreferredName>
L-Tyrosinamide

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)cc1)C(=O)N

> <MMDid>
37593

> <Molecular_Formula>
C9H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.089878

$$$$

  SciTegic01210910592D

  8  7  0  0  1  0            999 V2000
   -0.2960    1.0040    0.0000 N   0  0
   -0.2010    0.1840    0.0000 C   0  0
    0.5560   -0.1430    0.0000 C   0  0
    1.2180    0.3480    0.0000 S   0  0
    1.9760    0.0200    0.0000 O   0  0
   -0.8640   -0.3070    0.0000 C   0  0
   -0.7690   -1.1270    0.0000 O   0  0
   -1.6210    0.0200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03382

> <Synonyms>
S-Oxy Cysteine

> <Origin>
Drug

> <PreferredName>
S-Oxy Cysteine

> <Canonical_Smiles>
NC(CS=O)C(=O)O

> <MMDid>
37594

> <Molecular_Formula>
C3H6NO3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.00684

$$$$

  SciTegic01210910592D

 31 34  0  0  1  0            999 V2000
    4.2910   -0.4230    0.0000 O   0  0
    3.4890   -0.6380    0.0000 C   0  0
    3.0830    0.0730    0.0000 C   0  0
    2.2580    0.0650    0.0000 C   0  0
    1.8240   -0.6340    0.0000 N   0  0
    2.2460   -1.3470    0.0000 C   0  0
    3.0800   -1.3510    0.0000 C   0  0
    0.9580   -0.5410    0.0000 C   0  0
    0.7020   -1.3390    0.0000 O   0  0
    0.2550   -0.0240    0.0000 C   0  0
    0.1170    0.8140    0.0000 C   0  0
    0.9140    1.0170    0.0000 C   0  0
    1.6700    0.7310    0.0000 C   0  0
    2.3210    1.2500    0.0000 C   0  0
    2.1940    2.0620    0.0000 C   0  0
    2.8780    2.5380    0.0000 F   0  0
    1.4220    2.3560    0.0000 C   0  0
    0.7830    1.8370    0.0000 C   0  0
   -0.5580    0.2660    0.0000 N   0  0
   -0.8230   -0.5010    0.0000 C   0  0
   -0.6450   -1.2950    0.0000 O   0  0
   -1.6240   -0.4080    0.0000 C   0  0
   -2.1040    0.2600    0.0000 N   0  0
   -2.8880    0.0040    0.0000 C   0  0
   -3.5990    0.4160    0.0000 C   0  0
   -4.3140    0.0040    0.0000 C   0  0
   -4.3140   -0.8200    0.0000 C   0  0
   -5.0230   -1.2370    0.0000 Cl  0  0
   -3.6010   -1.2340    0.0000 C   0  0
   -2.8880   -0.8230    0.0000 C   0  0
   -2.1030   -1.0770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 31  2  0
 23 24  1  0
 24 25  1  0
 24 30  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03383

> <Synonyms>
5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide

> <Origin>
Drug

> <PreferredName>
5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide

> <Canonical_Smiles>
OC1CCN(CC1)C(=O)C(Cc2ccc(F)cc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3

> <MMDid>
37595

> <Molecular_Formula>
C23H23ClFN3O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.14119791

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
    3.0910   -0.9970    0.0000 F   0  0
    2.3770   -0.5840    0.0000 C   0  0
    2.3770    0.2410    0.0000 C   0  0
    1.6620    0.6530    0.0000 C   0  0
    0.9480    0.2410    0.0000 C   0  0
    0.1630    0.4960    0.0000 N   0  0
   -0.3220   -0.1720    0.0000 C   0  0
    0.1630   -0.8390    0.0000 C   0  0
    0.9480   -0.5840    0.0000 C   0  0
    1.6620   -0.9970    0.0000 C   0  0
   -1.1470   -0.1720    0.0000 C   0  0
   -1.5590   -0.8860    0.0000 O   0  0
   -1.5590    0.5430    0.0000 N   0  0
   -2.3840    0.5430    0.0000 C   0  0
   -2.7970    1.2570    0.0000 C   0  0
   -3.6220    1.2570    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03384

> <Synonyms>
Fica

> <Origin>
Drug

> <PreferredName>
Fica

> <Canonical_Smiles>
Fc1ccc2[nH]c(cc2c1)C(=O)NCCS

> <MMDid>
37596

> <Molecular_Formula>
C11H11FN2OS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.0576122

$$$$

  SciTegic01210910592D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 C   0  0
   -0.4470    0.0000    0.0000 C   0  0
    0.0380   -0.6670    0.0000 C   0  0
    0.8220   -0.4120    0.0000 N   0  0
    0.8220    0.4120    0.0000 C   0  0
    0.0380    0.6670    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03385

> <Synonyms>
4-Methylimidazole

> <Origin>
Drug

> <PreferredName>
4-Methylimidazole

> <Canonical_Smiles>
Cc1cnc[nH]1

> <MMDid>
37597

> <Molecular_Formula>
C4H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
82.053098

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
    2.8660    0.8430    0.0000 F   0  0
    7.2570    1.9620    0.0000 O   0  0
    5.6100    2.5000    0.0000 O   0  0
    4.6780   -1.9620    0.0000 N   0  0
    6.6350    0.0600    0.0000 N   0  0
    4.6780   -0.3520    0.0000 C   0  0
    4.9890    0.5980    0.0000 C   0  0
    3.7320   -0.6570    0.0000 C   0  0
    5.9670    0.8050    0.0000 C   0  0  1  0  0  0
    3.7320   -1.6570    0.0000 C   0  0
    5.2620   -1.1570    0.0000 C   0  0
    2.8660   -0.1570    0.0000 C   0  0
    2.8660   -2.1570    0.0000 C   0  0
    2.0000   -0.6570    0.0000 C   0  0
    6.2780    1.7550    0.0000 C   0  0
    2.0000   -1.6570    0.0000 C   0  0
  1 12  1  0
  2 15  1  0
  3 15  2  0
  4 10  1  0
  4 11  1  0
  9  5  1  1
  6  7  1  0
  6  8  1  0
  6 11  2  0
  7  9  1  0
  8 10  2  0
  8 12  1  0
  9 15  1  0
 10 13  1  0
 12 14  2  0
 13 16  2  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03386

> <Synonyms>
4-Fluorotryptophane

> <Origin>
Drug

> <PreferredName>
4-Fluorotryptophane

> <Canonical_Smiles>
N[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)O

> <MMDid>
37598

> <Molecular_Formula>
C11H11FN2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.0804562

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    0.9460    1.1470    0.0000 C   0  0
    1.0410    0.3280    0.0000 C   0  0
    1.7980    0.0000    0.0000 C   0  0
    0.3780   -0.1640    0.0000 N   0  0
    0.4730   -0.9840    0.0000 O   0  0
   -0.3780    0.1640    0.0000 C   0  0
   -0.4730    0.9840    0.0000 O   0  0
   -1.0410   -0.3280    0.0000 C   0  0
   -0.9460   -1.1470    0.0000 O   0  0
   -1.7980    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03387

> <Synonyms>
N-Hydroxy-N-Isopropyloxamic Acid

> <Origin>
Drug

> <PreferredName>
N-Hydroxy-N-Isopropyloxamic Acid

> <Canonical_Smiles>
CC(C)N(O)C(=O)C(=O)O

> <MMDid>
37599

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    2.0720   -1.7850    0.0000 Cl  0  0
    3.8040   -4.7850    0.0000 Cl  0  0
    5.1700    2.2540    0.0000 S   0  0
    2.9380   -0.2850    0.0000 O   0  0
    6.7660    2.4620    0.0000 O   0  0
    7.1260    0.7670    0.0000 O   0  0
    4.6700   -0.2850    0.0000 N   0  0
    5.5360   -0.7850    0.0000 C   0  0
    4.6700    0.7150    0.0000 C   0  0
    6.4020   -0.2850    0.0000 C   0  0
    5.5360   -1.7850    0.0000 C   0  0
    3.8040   -0.7850    0.0000 C   0  0
    3.8610    1.3030    0.0000 C   0  0
    5.4790    1.3030    0.0000 C   0  0
    4.1700    2.2540    0.0000 C   0  0
    3.8040   -1.7850    0.0000 C   0  0
    3.5820    3.0630    0.0000 C   0  0
    6.4570    1.5100    0.0000 C   0  0
    2.9380   -2.2850    0.0000 C   0  0
    4.6700   -2.2850    0.0000 C   0  0
    2.5880    2.9580    0.0000 C   0  0
    3.9890    3.9760    0.0000 C   0  0
    2.9380   -3.2850    0.0000 C   0  0
    4.6700   -3.2850    0.0000 C   0  0
    2.0000    3.7670    0.0000 C   0  0
    3.4010    4.7850    0.0000 C   0  0
    3.8040   -3.7850    0.0000 C   0  0
    2.4070    4.6810    0.0000 C   0  0
  1 19  1  0
  2 27  1  0
  3 14  1  0
  3 15  1  0
  4 12  2  0
  5 18  1  0
  6 18  2  0
  7  8  1  0
  7  9  1  0
  7 12  1  0
  8 10  1  0
  8 11  1  0
  9 13  1  0
  9 14  2  0
 12 16  1  0
 13 15  2  0
 14 18  1  0
 15 17  1  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 26  2  0
 23 27  2  0
 24 27  1  0
 25 28  2  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03388

> <Synonyms>
3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

> <Canonical_Smiles>
CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(=O)O)c3ccccc3

> <MMDid>
37600

> <Molecular_Formula>
C21H17Cl2NO3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.03062042

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
    3.1880    0.1900    0.0000 C   0  0
    2.4730   -0.2220    0.0000 C   0  0
    1.7590    0.1900    0.0000 C   0  0
    1.0440   -0.2220    0.0000 N   0  0
    0.3300    0.1900    0.0000 C   0  0
    0.3300    1.0150    0.0000 O   0  0
   -0.3850   -0.2220    0.0000 C   0  0
   -0.3850   -1.0470    0.0000 O   0  0
   -1.0990    0.1900    0.0000 C   0  0
   -1.0990    1.0150    0.0000 O   0  0
   -1.8140   -0.2220    0.0000 C   0  0
   -1.8140   -1.0470    0.0000 O   0  0
   -2.5280    0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03390

> <Synonyms>
N-Propyl-Tartramic Acid

> <Origin>
Drug

> <PreferredName>
N-Propyl-Tartramic Acid

> <Canonical_Smiles>
CCCNC(=O)C(O)C(O)C(=O)O

> <MMDid>
37601

> <Molecular_Formula>
C7H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.079374

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
   -0.4820   -3.7690    0.0000 C   0  0
   -0.2270   -2.9840    0.0000 S   0  0
   -0.7790   -2.3710    0.0000 C   0  0
   -0.5240   -1.5860    0.0000 C   0  0
   -1.0760   -0.9730    0.0000 C   0  0
   -1.8830   -1.1450    0.0000 N   0  0
   -0.8210   -0.1890    0.0000 C   0  0
   -0.0360    0.0660    0.0000 N   0  0
   -0.0360    0.8910    0.0000 C   0  0
    0.6310    1.3760    0.0000 C   0  0
    1.3850    1.0400    0.0000 C   0  0
    1.4710    0.2200    0.0000 C   0  0
    2.2250   -0.1160    0.0000 C   0  0
    2.8920    0.3690    0.0000 C   0  0
    3.6460    0.0340    0.0000 O   0  0
    2.8060    1.1900    0.0000 C   0  0
    2.0520    1.5260    0.0000 C   0  0
   -0.8210    1.1460    0.0000 C   0  0
   -1.0760    1.9310    0.0000 O   0  0
   -1.3060    0.4790    0.0000 N   0  0
   -2.1310    0.4790    0.0000 C   0  0
   -2.5430    1.1930    0.0000 C   0  0
   -3.3680    1.1930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7 20  1  0
  8  9  1  0
  9 10  2  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03391

> <Synonyms>
Chromophore (Met-Tyr-Gly)

> <Origin>
Drug

> <PreferredName>
Chromophore (Met-Tyr-Gly)

> <Canonical_Smiles>
CSCCC(N)C1=N\C(=C/c2ccc(O)cc2)\C(=O)N1CC=O

> <MMDid>
37602

> <Molecular_Formula>
C16H19N3O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.114713

$$$$

  SciTegic01210910592D

 18 18  0  0  1  0            999 V2000
    1.5260   -0.6770    0.0000 C   0  0
    0.7010   -0.6770    0.0000 O   0  0
    0.2880   -1.3920    0.0000 P   0  0
   -0.1240   -2.1060    0.0000 O   0  0
   -0.4260   -0.9790    0.0000 N   0  0
   -0.4260   -0.1540    0.0000 C   0  0
    0.2880    0.2580    0.0000 O   0  0
    0.2880    1.0830    0.0000 C   0  0
    1.0030    1.4960    0.0000 C   0  0
    1.7170    1.0830    0.0000 O   0  0
   -0.4260    1.4960    0.0000 C   0  0
   -0.4260    2.3210    0.0000 O   0  0
   -1.1400    1.0830    0.0000 C   0  0
   -1.8550    1.4960    0.0000 O   0  0
   -1.1400    0.2580    0.0000 C   0  0
   -1.8550   -0.1540    0.0000 O   0  0
    1.0030   -1.8040    0.0000 O   0  0
    1.0030   -2.6290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3 17  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03392

> <Synonyms>
(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester

> <Origin>
Drug

> <PreferredName>
(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester

> <Canonical_Smiles>
COP(=O)(NC1OC(CO)C(O)C(O)C1O)OC

> <MMDid>
37603

> <Molecular_Formula>
C8H18NO8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.077006

$$$$

  SciTegic01210910592D

 78 82  0  0  1  0            999 V2000
   -7.1010   -2.8980    0.0000 C   0  0
   -7.8480   -2.5660    0.0000 C   0  0
   -7.8000   -1.7390    0.0000 C   0  0
   -7.1140   -1.3030    0.0000 C   0  0
   -7.1490   -0.4780    0.0000 C   0  0
   -6.3500   -0.2970    0.0000 C   0  0
   -7.8650   -0.0040    0.0000 C   0  0
   -8.5560   -0.5440    0.0000 N   0  0
   -8.5340   -1.3680    0.0000 C   0  0
   -9.3140   -1.6730    0.0000 O   0  0
   -7.1690    0.5250    0.0000 O   0  0
   -7.1890    1.3450    0.0000 C   0  0
   -6.4140    1.6990    0.0000 C   0  0
   -5.6800    1.2720    0.0000 C   0  0
   -5.4150    0.4800    0.0000 O   0  0
   -4.9540    1.6790    0.0000 C   0  0
   -4.9880    2.5040    0.0000 C   0  0
   -4.2580    1.2340    0.0000 C   0  0
   -3.5500    1.6580    0.0000 C   0  0
   -2.8350    1.2460    0.0000 C   0  0
   -2.1130    1.6460    0.0000 C   0  0
   -1.3840    1.2650    0.0000 C   0  0
   -0.6830    1.6810    0.0000 C   0  0
   -0.7020    2.4890    0.0000 C   0  0
    0.0740    1.3770    0.0000 C   0  0
   -0.2460    0.5930    0.0000 C   0  0
   -0.3490   -0.2320    0.0000 C   0  0
   -0.2060   -1.0480    0.0000 C   0  0
    0.1550   -1.7830    0.0000 C   0  0
    0.7070   -2.3740    0.0000 C   0  0
    1.3960   -2.8120    0.0000 C   0  0
    0.9580   -3.5620    0.0000 O   0  0
    2.1910   -3.0240    0.0000 C   0  0
    2.0760   -3.8710    0.0000 C   0  0
    3.0200   -3.0090    0.0000 C   0  0
    3.0820   -3.8300    0.0000 O   0  0
    3.8070   -2.7560    0.0000 C   0  0
    4.2130   -3.5130    0.0000 C   0  0
    4.0020   -4.3290    0.0000 C   0  0
    4.2450   -5.1190    0.0000 C   0  0
    5.0570   -4.9810    0.0000 C   0  0
    3.6660   -5.7040    0.0000 O   0  0
    4.4880   -2.2970    0.0000 C   0  0
    5.1950   -2.7930    0.0000 O   0  0
    4.9960   -1.6560    0.0000 N   0  0
    5.3360   -0.9110    0.0000 C   0  0
    6.1370   -1.2000    0.0000 C   0  0
    6.9240   -0.8980    0.0000 C   0  0
    6.3650   -1.9950    0.0000 C   0  0
    5.4400   -0.0850    0.0000 C   0  0
    6.2040    0.0240    0.0000 O   0  0
    5.2740    0.7420    0.0000 N   0  0
    4.9270    1.5100    0.0000 C   0  0
    5.6440    1.8960    0.0000 C   0  0
    6.4220    1.6980    0.0000 C   0  0
    6.5020    0.8950    0.0000 C   0  0
    7.2340    0.5360    0.0000 C   0  0
    7.9160    1.0180    0.0000 C   0  0
    7.8350    1.8340    0.0000 C   0  0
    8.4980    2.2940    0.0000 O   0  0
    7.0940    2.1820    0.0000 C   0  0
    4.3430    2.1250    0.0000 C   0  0
    4.8860    2.7580    0.0000 O   0  0
    3.6450    2.5380    0.0000 N   0  0
    3.8810    3.3150    0.0000 C   0  0
    3.3010    3.8970    0.0000 C   0  0
    2.4630    3.6270    0.0000 C   0  0
    2.1510    2.7580    0.0000 C   0  0
    2.8590    2.6440    0.0000 N   0  0
    1.3470    2.4900    0.0000 C   0  0
    0.8710    3.1790    0.0000 O   0  0
    0.6290    2.0120    0.0000 O   0  0
   -7.9250    1.7240    0.0000 C   0  0
   -7.8440    2.5600    0.0000 C   0  0
   -8.6170    1.2890    0.0000 C   0  0
   -9.3400    1.6910    0.0000 O   0  0
   -8.5790    0.4630    0.0000 C   0  0
   -9.3830    0.2570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 11  1  0
  7 77  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 12 73  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 72  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 43  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 50  1  0
 47 48  1  0
 47 49  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 62  1  0
 54 55  1  0
 55 56  1  0
 55 61  2  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 70 71  2  0
 70 72  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03393

> <Synonyms>
(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,
12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-

> <Origin>
Drug

> <PreferredName>
(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,
12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-

> <Canonical_Smiles>
CCC1CC(C)C2(NC1=O)OC(CC(O)C(C)CC\C=C\C=C(/C)\C3C\C=C/C=C\C(O)C(C)C(O)C(CCC(=O)C)C(=O)NC(C(C)C)C(=O)NC(Cc4cccc(O)c4)C(=O)N5CCCC(N5)C(=O)O3)C(C)C(O)C2C

> <MMDid>
37604

> <Molecular_Formula>
C60H91N5O13

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1089.66134

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
   -7.5020   -0.2060    0.0000 O   0  0
   -6.7880    0.2060    0.0000 C   0  0
   -6.0730   -0.2060    0.0000 C   0  0
   -5.3580    0.2060    0.0000 O   0  0
   -4.6440   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 O   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 O   0  0
   -0.3570   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 O   0  0
    1.7860    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    3.2150    0.2060    0.0000 O   0  0
    3.9300   -0.2060    0.0000 C   0  0
    4.6440    0.2060    0.0000 C   0  0
    5.3580   -0.2060    0.0000 O   0  0
    6.0730    0.2060    0.0000 C   0  0
    6.7880   -0.2060    0.0000 C   0  0
    7.5020    0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03394

> <Synonyms>
Heptaethylene Glycol, Peg330

> <Origin>
Drug

> <PreferredName>
Heptaethylene Glycol, Peg330

> <Canonical_Smiles>
OCCOCCOCCOCCOCCOCCOCCO

> <MMDid>
37605

> <Molecular_Formula>
C14H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.19407

$$$$

  SciTegic01210910592D

 47 49  0  0  1  0            999 V2000
    5.4640    3.5000    0.0000 O   0  0
    2.8660    3.0000    0.0000 O   0  0
    6.3300    3.0000    0.0000 O   0  0
    8.9280    0.5000    0.0000 O   0  0
    9.7940    0.0000    0.0000 O   0  0
    7.1960   -5.5000    0.0000 O   0  0
    5.4640    1.5000    0.0000 N   0  0
    7.1960    0.5000    0.0000 N   0  0
    8.8710    3.5880    0.0000 N   0  0
    8.9280   -1.5000    0.0000 N   0  0
    7.5620    4.5390    0.0000 N   0  0
   12.3920   -0.5000    0.0000 N   0  0
    3.7320    0.5000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    4.5980    0.0000    0.0000 C   0  0
    2.8660    0.0000    0.0000 C   0  0
    4.5980    2.0000    0.0000 C   0  0  1  0  0  0
    4.5980   -1.0000    0.0000 C   0  0
    2.8660   -1.0000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    4.5980    3.0000    0.0000 C   0  0  2  0  0  0
    3.7320    3.5000    0.0000 C   0  0  2  0  0  0
    3.7320    4.5000    0.0000 C   0  0
    2.8660    5.0000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    7.1960    1.5000    0.0000 C   0  0  2  0  0  0
    2.0000    4.5000    0.0000 C   0  0
    2.8660    6.0000    0.0000 C   0  0
    8.0620    2.0000    0.0000 C   0  0
    8.0620    3.0000    0.0000 C   0  0
    8.0620    0.0000    0.0000 C   0  0
    8.0620   -1.0000    0.0000 C   0  0  2  0  0  0
    7.1960   -1.5000    0.0000 C   0  0
    7.2530    3.5880    0.0000 C   0  0
   11.5260   -1.0000    0.0000 C   0  0
   10.6600   -1.5000    0.0000 C   0  0
    9.7940   -1.0000    0.0000 C   0  0
    7.1960   -2.5000    0.0000 C   0  0
    8.5620    4.5390    0.0000 C   0  0
   11.0260   -0.1340    0.0000 C   0  0
   12.0260   -1.8660    0.0000 C   0  0
    8.0620   -3.0000    0.0000 C   0  0
    6.3300   -3.0000    0.0000 C   0  0
    8.0620   -4.0000    0.0000 C   0  0
    6.3300   -4.0000    0.0000 C   0  0
    7.1960   -4.5000    0.0000 C   0  0
    6.3300   -6.0000    0.0000 C   0  0
 21  1  1  6
 22  2  1  1
  3 25  2  0
  4 31  2  0
  5 37  2  0
  6 46  1  0
  6 47  1  0
 17  7  1  1
  7 25  1  0
  8 26  1  0
  8 31  1  0
  9 30  1  0
  9 39  1  0
 10 32  1  0
 10 37  1  0
 11 34  1  0
 11 39  2  0
 12 35  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 21  1  0
 18 20  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 24 28  1  0
 25 26  1  0
 26 29  1  6
 29 30  1  0
 30 34  2  0
 31 32  1  0
 32 33  1  1
 33 38  1  0
 35 36  1  0
 35 40  1  0
 35 41  1  0
 36 37  1  0
 38 42  2  0
 38 43  1  0
 42 44  1  0
 43 45  2  0
 44 46  2  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03395

> <Synonyms>
Enalkiren

> <Origin>
Drug

> <PreferredName>
Enalkiren

> <Canonical_Smiles>
COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C)cc1

> <MMDid>
37606

> <Molecular_Formula>
C35H56N6O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
656.426134

$$$$

  SciTegic01210910592D

 27 27  0  0  1  0            999 V2000
   -1.7050   -0.5140    0.0000 C   0  0
   -0.9170   -0.7570    0.0000 O   0  0
   -0.3120   -0.1960    0.0000 C   0  0
    0.4760   -0.4390    0.0000 C   0  0
    1.0810    0.1220    0.0000 O   0  0
    0.6600   -1.2430    0.0000 C   0  0
    0.0550   -1.8040    0.0000 O   0  0
    1.4480   -1.4860    0.0000 C   0  0
    2.0530   -0.9250    0.0000 O   0  0
    1.6320   -2.2900    0.0000 C   0  0
    2.4200   -2.5340    0.0000 C   0  0
    2.6040   -3.3380    0.0000 C   0  0
    3.4080   -3.1540    0.0000 C   0  0
    1.8000   -3.5220    0.0000 C   0  0
    2.7880   -4.1420    0.0000 C   0  0
   -0.4960    0.6090    0.0000 C   0  0
    0.1090    1.1700    0.0000 O   0  0
   -1.2840    0.8520    0.0000 N   0  0
   -1.4670    1.6560    0.0000 C   0  0
   -0.8220    2.1710    0.0000 C   0  0
   -0.8220    2.9960    0.0000 C   0  0
   -1.4670    3.5100    0.0000 C   0  0
   -1.2840    4.3140    0.0000 O   0  0
   -2.2720    3.3260    0.0000 C   0  0
   -2.6300    2.5830    0.0000 N   0  0
   -2.2720    1.8400    0.0000 C   0  0
   -2.7860    1.1950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 16  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 26  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03396

> <Synonyms>
(E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide

> <Origin>
Drug

> <PreferredName>
(E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide

> <Canonical_Smiles>
COC(C(O)C(O)C(O)\C=C\C(C)(C)C)C(=O)NC1CCC(O)CNC1=O

> <MMDid>
37607

> <Molecular_Formula>
C18H32N2O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.220953

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   -0.9280   -0.5360    0.0000 C   0  0
   -0.5160    0.1790    0.0000 C   0  0
    0.3090    0.1790    0.0000 N   0  3
    1.1340    0.1790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03399

> <Synonyms>
Ethyl Isocyanide

> <Origin>
Drug

> <PreferredName>
Ethyl Isocyanide

> <Canonical_Smiles>
CC[N+]#C

> <MMDid>
37608

> <Molecular_Formula>
C3H6N

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
56.050573

$$$$

  SciTegic01210910592D

 12 12  0  0  0  0            999 V2000
   -0.2380   -2.6120    0.0000 C   0  0
   -0.2380   -1.7880    0.0000 C   0  0
    0.4760   -1.3750    0.0000 C   0  0
    0.4760   -0.5500    0.0000 C   0  0
   -0.2380   -0.1380    0.0000 C   0  0
   -0.2380    0.6880    0.0000 C   0  0
    0.4760    1.1000    0.0000 C   0  0
    0.4760    1.9250    0.0000 C   0  0
   -0.2380    2.3380    0.0000 O   0  0
    1.1910    2.3380    0.0000 O   0  0
   -0.9530   -0.5500    0.0000 C   0  0
   -0.9530   -1.3750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03400

> <Synonyms>
3-(P-Tolyl)Propionic Acid

> <Origin>
Drug

> <PreferredName>
3-(P-Tolyl)Propionic Acid

> <Canonical_Smiles>
Cc1ccc(CCC(=O)O)cc1

> <MMDid>
37609

> <Molecular_Formula>
C10H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.08373

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -0.1490   -2.0110    0.0000 O   0  0
   -0.1490   -1.1860    0.0000 C   0  0
    0.5660   -0.7730    0.0000 C   0  0
    1.2800   -1.1860    0.0000 O   0  0
    0.5660    0.0520    0.0000 C   0  0
    1.2800    0.4640    0.0000 O   0  0
    1.9950    0.0520    0.0000 P   0  0
    2.4070    0.7660    0.0000 O   0  0
    1.5820   -0.6630    0.0000 O   0  0
    2.7090   -0.3610    0.0000 O   0  0
   -0.1490    0.4640    0.0000 C   0  0
   -0.1490    1.2890    0.0000 O   0  0
    0.5660    1.7020    0.0000 P   0  0
    0.1530    2.4160    0.0000 O   0  0
    0.9780    0.9870    0.0000 O   0  0
    1.2800    2.1140    0.0000 O   0  0
   -0.8630    0.0520    0.0000 C   0  0
   -1.5780    0.4640    0.0000 O   0  0
   -0.8630   -0.7730    0.0000 C   0  0
   -1.5780   -1.1860    0.0000 O   0  0
   -2.2920   -0.7730    0.0000 P   0  0
   -2.7050   -1.4880    0.0000 O   0  0
   -1.8800   -0.0590    0.0000 O   0  0
   -3.0070   -0.3610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB03401
DB03956

> <Synonyms>
D-Myo-Inositol-1,4,5-Triphosphate
D-Myo-Inositol-2,4,5-Trisphosphate

> <Origin>
Drug
Drug

> <PreferredName>
D-Myo-Inositol-1,4,5-Triphosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O

> <MMDid>
37610

> <Molecular_Formula>
C6H15O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.962386

$$$$

  SciTegic01210910592D

 50 49  0  0  1  0            999 V2000
   11.8800    1.4750    0.0000 C   0  0
   11.8940    0.6500    0.0000 C   0  0
   12.6150    0.2490    0.0000 C   0  0
   11.1860    0.2260    0.0000 C   0  0
   10.4650    0.6260    0.0000 C   0  0
    9.7580    0.2020    0.0000 C   0  0
    9.0360    0.6030    0.0000 C   0  0
    9.0230    1.4280    0.0000 C   0  0
    8.3290    0.1790    0.0000 C   0  0
    7.6080    0.5790    0.0000 C   0  0
    6.9000    0.1550    0.0000 C   0  0
    6.1790    0.5560    0.0000 C   0  0
    6.1650    1.3810    0.0000 C   0  0
    5.4710    0.1320    0.0000 C   0  0
    4.7500    0.5320    0.0000 C   0  0
    4.0430    0.1080    0.0000 C   0  0
    3.3220    0.5090    0.0000 C   0  0
    3.3080    1.3340    0.0000 C   0  0
    2.6140    0.0840    0.0000 C   0  0
    1.8930    0.4850    0.0000 C   0  0
    1.1850    0.0610    0.0000 O   0  0
    0.4640    0.4620    0.0000 C   0  0
   -0.2440    0.0370    0.0000 C   0  0
   -0.2300   -0.7880    0.0000 C   0  0
   -0.9380   -1.2120    0.0000 O   0  0
   -0.9240   -2.0370    0.0000 P   0  0
   -0.0990   -2.0230    0.0000 O   0  0
   -1.7490   -2.0500    0.0000 O   0  0
   -0.9100   -2.8620    0.0000 O   0  0
   -0.9650    0.4380    0.0000 O   0  0
   -1.6720    0.0140    0.0000 C   0  0
   -2.3940    0.4140    0.0000 C   0  0
   -3.1010   -0.0100    0.0000 C   0  0
   -3.0880   -0.8350    0.0000 C   0  0
   -3.8220    0.3910    0.0000 C   0  0
   -4.5300   -0.0340    0.0000 C   0  0
   -5.2510    0.3670    0.0000 C   0  0
   -5.9590   -0.0570    0.0000 C   0  0
   -5.9450   -0.8820    0.0000 C   0  0
   -6.6800    0.3440    0.0000 C   0  0
   -7.3870   -0.0810    0.0000 C   0  0
   -8.1080    0.3200    0.0000 C   0  0
   -8.8160   -0.1040    0.0000 C   0  0
   -8.8020   -0.9290    0.0000 C   0  0
   -9.5370    0.2960    0.0000 C   0  0
  -10.2450   -0.1280    0.0000 C   0  0
  -10.9660    0.2730    0.0000 C   0  0
  -11.6740   -0.1510    0.0000 C   0  0
  -11.6600   -0.9760    0.0000 C   0  0
  -12.3950    0.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03402

> <Synonyms>
1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate

> <Origin>
Drug

> <PreferredName>
1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
37611

> <Molecular_Formula>
C43H89O6P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
732.639677

$$$$

  SciTegic01210910592D

 37 44  0  0  1  0            999 V2000
    3.1140    0.7360    0.0000 C   0  0
    2.3320    1.1700    0.0000 C   0  0
    1.7660    1.7980    0.0000 C   0  0
    2.3790    2.3290    0.0000 C   0  0
    1.0300    1.4710    0.0000 C   0  0
    0.3810    1.8600    0.0000 C   0  0
   -0.3290    1.5030    0.0000 C   0  0
   -1.0560    1.8960    0.0000 C   0  0
   -1.6530    1.3290    0.0000 C   0  0
   -2.4900    1.6280    0.0000 C   0  0
   -3.0980    1.0360    0.0000 O   0  0
   -2.7980    2.4240    0.0000 O   0  0
   -1.2600    0.6120    0.0000 C   0  0
   -0.4130    0.6880    0.0000 N   0  3
    0.2570    0.0260    0.0000 Fe  0  0
    1.0300    0.7000    0.0000 N   0  0
    2.0320    0.8280    0.0000 C   0  0
    2.1160    0.0070    0.0000 C   0  0
    1.4470   -0.4760    0.0000 C   0  0
    1.5310   -1.2970    0.0000 C   0  0
    1.8640   -1.2160    0.0000 C   0  0
    1.6310   -2.1210    0.0000 C   0  0
    1.0920   -1.2770    0.0000 C   0  0
    0.6940   -0.1380    0.0000 N   0  3
    0.4850   -1.8020    0.0000 C   0  0
   -0.2480   -1.5500    0.0000 C   0  0
   -0.4100   -0.7340    0.0000 N   0  0
   -1.2320   -0.7230    0.0000 C   0  0
   -1.6100   -0.0670    0.0000 C   0  0
   -1.5790   -1.5000    0.0000 C   0  0
   -0.9570   -1.9820    0.0000 C   0  0
   -0.5860   -2.7130    0.0000 C   0  0
   -2.1380   -2.2070    0.0000 C   0  0
   -1.8350   -3.0210    0.0000 O   0  0
   -2.8820   -1.8040    0.0000 O   0  0
    2.5900   -0.1450    0.0000 C   0  0
   -1.2000    2.7270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 17  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5 16  1  0
  6  7  2  0
  7  8  1  0
  7 14  1  0
  8  9  2  0
  8 37  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 12  2  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 24  1  0
 15 27  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 20 36  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 33  1  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
M  CHG  2  14   1  24   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03404

> <Synonyms>
6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin

> <Origin>
Drug

> <PreferredName>
6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin

> <Canonical_Smiles>
CC1=C(C(=O)O)C2=CC3=[N+]4C(=Cc5c(C)c(C)c6C=C7C(=C(C)C8=[N+]7[Fe]4(N2C1=C8)n56)C)C(=C3C(=O)O)C

> <MMDid>
37612

> <Molecular_Formula>
C28H24FeN4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
534.1204688

$$$$

  SciTegic01210910592D

 43 45  0  0  1  0            999 V2000
   -2.8710   -0.0760    0.0000 C   0  0
   -3.1260   -0.8610    0.0000 C   0  0
   -3.9320   -1.0320    0.0000 C   0  0
   -2.5740   -1.4740    0.0000 C   0  0
   -1.7660   -1.3020    0.0000 C   0  0
   -1.2140   -1.9160    0.0000 N   0  0
   -1.4700   -2.7000    0.0000 C   0  0
   -2.2760   -2.8720    0.0000 O   0  0
   -0.9170   -3.3130    0.0000 O   0  0
   -1.1720   -4.0980    0.0000 C   0  0
   -0.6200   -4.7110    0.0000 C   0  0
   -0.8750   -5.4960    0.0000 C   0  0
   -0.3230   -6.1090    0.0000 C   0  0
    0.4840   -5.9370    0.0000 C   0  0
    0.7390   -5.1530    0.0000 C   0  0
    0.1870   -4.5400    0.0000 C   0  0
   -1.5120   -0.5180    0.0000 C   0  0
   -0.7050   -0.3460    0.0000 O   0  0
   -2.0640    0.0950    0.0000 N   0  0
   -1.8090    0.8800    0.0000 C   0  0
   -1.0240    1.1350    0.0000 C   0  0
   -1.0240    1.9600    0.0000 N   0  0
   -1.8090    2.2150    0.0000 C   0  0
   -2.2940    1.5470    0.0000 C   0  0
   -3.1190    1.5470    0.0000 O   0  0
   -0.3570    2.4450    0.0000 C   0  0
   -0.4430    3.2650    0.0000 O   0  0
    0.3970    2.1090    0.0000 C   0  0
    0.4830    1.2890    0.0000 C   0  0
   -0.1840    0.8040    0.0000 C   0  0
   -0.6690    1.4710    0.0000 C   0  0
   -0.0980   -0.0170    0.0000 C   0  0
    1.0640    2.5940    0.0000 N   0  0
    1.8180    2.2580    0.0000 C   0  0
    1.9040    1.4380    0.0000 O   0  0
    2.4860    2.7440    0.0000 O   0  0
    3.2390    2.4080    0.0000 C   0  0
    3.9070    2.8930    0.0000 C   0  0
    4.6600    2.5570    0.0000 C   0  0
    5.3280    3.0420    0.0000 C   0  0
    5.2420    3.8630    0.0000 C   0  0
    4.4880    4.1980    0.0000 C   0  0
    3.8200    3.7130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03405

> <Synonyms>
1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N

> <Origin>
Drug

> <PreferredName>
1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N

> <Canonical_Smiles>
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC2CN(CC2=O)C(=O)C(CC(C)C)NC(=O)OCc3ccccc3

> <MMDid>
37613

> <Molecular_Formula>
C32H42N4O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.305351

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    0.6050   -1.9990    0.0000 C   0  0
   -0.1100   -1.5860    0.0000 O   0  0
   -0.1100   -0.7620    0.0000 C   0  0
    0.6050   -0.3490    0.0000 O   0  0
    0.6050    0.4760    0.0000 C   0  0
    1.3190    0.8880    0.0000 C   0  0
    2.0340    0.4760    0.0000 O   0  0
   -0.1100    0.8880    0.0000 C   0  0
   -0.1100    1.7140    0.0000 S   0  0
   -0.8240    0.4760    0.0000 C   0  0
   -1.5390    0.8880    0.0000 O   0  0
   -0.8240   -0.3490    0.0000 C   0  0
   -1.5390   -0.7620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03406

> <Synonyms>
O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose

> <Origin>
Drug

> <PreferredName>
O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose

> <Canonical_Smiles>
COC1OC(CO)C(S)C(O)C1O

> <MMDid>
37614

> <Molecular_Formula>
C7H14O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.056196

$$$$

  SciTegic01210910592D

 12 13  0  0  1  0            999 V2000
    2.0350   -0.7140    0.0000 O   0  0
    1.6230    0.0000    0.0000 C   0  0
    2.0350    0.7140    0.0000 O   0  0
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 C   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 C   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03409

> <Synonyms>
Octahydroindole-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
Octahydroindole-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C1CC2CCCCC2N1

> <MMDid>
37615

> <Molecular_Formula>
C9H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.110279

$$$$

  SciTegic01210910592D

 12 13  0  0  0  0            999 V2000
    4.2690    1.4830    0.0000 O   0  0
    4.2690   -1.5170    0.0000 O   0  0
    2.5370    1.4830    0.0000 O   0  0
    5.1350   -0.0170    0.0000 C   0  0
    5.1350    0.9830    0.0000 C   0  0
    4.2690   -0.5170    0.0000 C   0  0
    6.0290   -0.5520    0.0000 C   0  0
    6.0290    1.5170    0.0000 C   0  0
    3.4030   -0.0170    0.0000 C   0  0
    6.9350   -0.0380    0.0000 C   0  0
    6.9350    1.0040    0.0000 C   0  0
    3.4030    0.9830    0.0000 C   0  0
  1  5  1  0
  1 12  1  0
  2  6  2  0
  3 12  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  9 12  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03410

> <Synonyms>
4-hydroxycoumarin

> <Origin>
Drug

> <PreferredName>
4-hydroxycoumarin

> <Canonical_Smiles>
OC1=CC(=O)c2ccccc2O1

> <MMDid>
37616

> <Molecular_Formula>
C9H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.031695

$$$$

  SciTegic01210910592D

  9  9  0  0  1  0            999 V2000
   -1.8480   -0.2740    0.0000 O   0  0
   -1.2140    0.2540    0.0000 C   0  0
   -0.4400   -0.0320    0.0000 C   0  0
   -0.2150   -0.8260    0.0000 N   0  0
    0.6090   -0.8580    0.0000 C   0  0
    0.8940   -0.0840    0.0000 C   0  0
    1.6880    0.1410    0.0000 O   0  0
    0.2460    0.4270    0.0000 C   0  0
    0.2780    1.2510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03411

> <Synonyms>
2-Hydroxymethyl-Pyrrolidine-3,4-Diol

> <Origin>
Drug

> <PreferredName>
2-Hydroxymethyl-Pyrrolidine-3,4-Diol

> <Canonical_Smiles>
OCC1NCC(O)C1O

> <MMDid>
37617

> <Molecular_Formula>
C5H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.073894

$$$$

  SciTegic01210910592D

 12 12  0  0  1  0            999 V2000
   -0.0600   -1.7530    0.0000 N   0  0
   -0.0600   -0.9280    0.0000 C   0  0
    0.6550   -0.5160    0.0000 S   0  0
    0.6550    0.3090    0.0000 C   0  0
    1.3690    0.7220    0.0000 C   0  0
    2.0840    0.3090    0.0000 O   0  0
   -0.0600    0.7220    0.0000 C   0  0
   -0.0600    1.5470    0.0000 O   0  0
   -0.7740    0.3090    0.0000 C   0  0
   -1.4880    0.7220    0.0000 O   0  0
   -0.7740   -0.5160    0.0000 C   0  0
   -1.4880   -0.9280    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03414

> <Synonyms>
5-Thio-a/B-D-Mannopyranosylamine

> <Origin>
Drug

> <PreferredName>
5-Thio-a/B-D-Mannopyranosylamine

> <Canonical_Smiles>
NC1SC(CO)C(O)C(O)C1O

> <MMDid>
37618

> <Molecular_Formula>
C6H13NO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.05653

$$$$

  SciTegic01210910592D

 57 59  0  0  1  0            999 V2000
   -5.0440  -10.7610    0.0000 C   0  0
   -4.2900  -10.4250    0.0000 C   0  0
   -4.2040   -9.6050    0.0000 C   0  0
   -3.4500   -9.2690    0.0000 C   0  0
   -3.3640   -8.4490    0.0000 C   0  0
   -2.6100   -8.1130    0.0000 S   0  0
   -2.5240   -7.2920    0.0000 C   0  0
   -1.7700   -6.9570    0.0000 C   0  0
   -1.1030   -7.4420    0.0000 O   0  0
   -1.6840   -6.1360    0.0000 S   0  0
   -0.9310   -5.8010    0.0000 C   0  0
   -0.8440   -4.9800    0.0000 C   0  0
   -0.0910   -4.6450    0.0000 N   0  0
   -0.0040   -3.8240    0.0000 C   0  0
   -0.6720   -3.3400    0.0000 O   0  0
    0.7490   -3.4890    0.0000 C   0  0
    0.8360   -2.6680    0.0000 C   0  0
    1.5890   -2.3330    0.0000 N   0  0
    1.6750   -1.5120    0.0000 C   0  0
    1.0080   -1.0270    0.0000 O   0  0
    2.4290   -1.1770    0.0000 C   0  0
    3.0960   -1.6620    0.0000 O   0  0
    2.5150   -0.3560    0.0000 C   0  0
    3.3360   -0.4420    0.0000 C   0  0
    1.6950   -0.2700    0.0000 C   0  0
    2.6020    0.4640    0.0000 C   0  0
    3.3550    0.8000    0.0000 O   0  0
    3.4420    1.6200    0.0000 P   0  0
    4.2620    1.5340    0.0000 O   0  0
    2.6210    1.7060    0.0000 O   0  0
    3.5280    2.4410    0.0000 O   0  0
    2.8600    2.9260    0.0000 P   0  0
    3.3450    3.5930    0.0000 O   0  0
    2.3750    2.2580    0.0000 O   0  0
    2.1930    3.4110    0.0000 O   0  0
    1.4390    3.0750    0.0000 C   0  0
    0.7720    3.5600    0.0000 C   0  0
    0.7720    4.3850    0.0000 O   0  0
   -0.0130    4.6400    0.0000 C   0  0
   -0.4980    3.9720    0.0000 C   0  0
   -1.3230    3.9720    0.0000 O   0  0
   -0.0130    3.3050    0.0000 C   0  0
   -0.2680    2.5200    0.0000 O   0  0
   -1.0750    2.3490    0.0000 P   0  0
   -0.9030    1.5420    0.0000 O   0  0
   -1.2460    3.1560    0.0000 O   0  0
   -1.8820    2.1770    0.0000 O   0  0
   -0.2680    5.4240    0.0000 N   0  0
    0.2170    6.0920    0.0000 C   0  0
   -0.2680    6.7590    0.0000 N   0  0
   -1.0520    6.5040    0.0000 C   0  0
   -1.7670    6.9170    0.0000 C   0  0
   -1.7670    7.7420    0.0000 N   0  0
   -2.4810    6.5040    0.0000 N   0  0
   -2.4810    5.6790    0.0000 C   0  0
   -1.7670    5.2670    0.0000 N   0  0
   -1.0520    5.6790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 39 48  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 48 49  1  0
 48 57  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 57  2  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03415

> <Synonyms>
3-Thiaoctanoyl-Coenzyme A

> <Origin>
Drug

> <PreferredName>
3-Thiaoctanoyl-Coenzyme A

> <Canonical_Smiles>
CCCCCSCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
37619

> <Molecular_Formula>
C28H48N7O17P3S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.176101

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
    1.5520   -3.7400    0.0000 C   0  0
    1.0000   -3.1270    0.0000 C   0  0
    1.2550   -2.3420    0.0000 N   0  0
    0.7030   -1.7290    0.0000 C   0  0
   -0.1040   -1.9010    0.0000 C   0  0
   -0.6560   -1.2880    0.0000 C   0  0
   -0.4010   -0.5030    0.0000 N   0  3
    0.3840   -0.2480    0.0000 C   0  0
    0.3840    0.5770    0.0000 S   0  0
   -0.4010    0.8320    0.0000 C   0  0
   -0.6560    1.6160    0.0000 C   0  0
   -0.1040    2.2300    0.0000 C   0  0
   -0.3590    3.0140    0.0000 O   0  0
    0.1940    3.6270    0.0000 P   0  0
   -0.4200    4.1790    0.0000 O   0  0
    0.8070    3.0750    0.0000 O   0  0
    0.7460    4.2400    0.0000 O   0  5
   -0.8860    0.1640    0.0000 C   0  0
   -1.7110    0.1640    0.0000 C   0  0
   -0.3590   -2.6850    0.0000 C   0  0
   -1.1660   -2.8570    0.0000 N   0  0
    0.1940   -3.2980    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 22  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 20  2  0
  6  7  1  0
  7  8  2  0
  7 18  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 18  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
M  CHG  2   7   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03416

> <Synonyms>
Thiamin Phosphate

> <Origin>
Drug

> <PreferredName>
Thiamin Phosphate

> <Canonical_Smiles>
Cc1ncc(C[n+]2csc(CCOP(=O)(O)[O-])c2C)c(N)n1

> <MMDid>
37620

> <Molecular_Formula>
C12H17N4O4PS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.070814

$$$$

  SciTegic01210910592D

 30 30  0  0  1  0            999 V2000
    0.6580   -4.5790    0.0000 C   0  0
   -0.1670   -4.5790    0.0000 C   0  0
   -0.9920   -4.5790    0.0000 C   0  0
   -0.1670   -5.4040    0.0000 C   0  0
   -0.1670   -3.7540    0.0000 N   0  0
   -0.8810   -3.3410    0.0000 C   0  0
   -1.5960   -3.7540    0.0000 O   0  0
   -0.8810   -2.5160    0.0000 N   0  0
   -0.1670   -2.1040    0.0000 C   0  0
   -0.1670   -1.2790    0.0000 C   0  0
   -0.8810   -0.8660    0.0000 N   0  0
   -1.5960   -1.2790    0.0000 C   0  0
   -1.5960   -2.1040    0.0000 C   0  0
   -0.8810   -0.0410    0.0000 C   0  0
   -1.5960    0.3710    0.0000 O   0  0
   -0.1670    0.3710    0.0000 N   0  0
   -0.1670    1.1960    0.0000 C   0  0
    0.5480    1.6090    0.0000 C   0  0
    0.5480    2.4340    0.0000 C   0  0
    1.2620    2.8460    0.0000 C   0  0
    1.2620    3.6710    0.0000 C   0  0
    1.9770    4.0840    0.0000 N   0  0
    1.9770    4.9090    0.0000 C   0  0
    1.2620    5.3210    0.0000 N   0  0
    2.6910    5.3210    0.0000 N   0  0
    1.2620    1.1960    0.0000 C   0  0
    1.9770    1.6090    0.0000 O   0  0
   -0.8810    1.6090    0.0000 C   0  0
   -0.8810    2.4340    0.0000 O   0  0
   -1.5960    1.1960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 28  1  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03417

> <Synonyms>
1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid

> <Canonical_Smiles>
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)NC(C(CCCNC(=N)N)C=O)C(=O)O

> <MMDid>
37621

> <Molecular_Formula>
C18H33N7O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.254318

$$$$

  SciTegic01210910592D

 45 52  0  0  1  0            999 V2000
    3.0550    1.6350    0.0000 C   0  0
    2.5280    1.0390    0.0000 C   0  0
    2.8730    0.2590    0.0000 O   0  0
    1.8170    1.5340    0.0000 C   0  0
    1.2740    2.1660    0.0000 C   0  0
    1.8210    2.7450    0.0000 C   0  0
    0.4990    1.8670    0.0000 C   0  0
   -0.1710    2.2940    0.0000 C   0  0
   -0.8800    1.9670    0.0000 C   0  0
   -1.6080    2.3940    0.0000 C   0  0
   -2.2050    1.8360    0.0000 C   0  0
   -3.0340    2.0540    0.0000 C   0  0
   -1.8290    1.0820    0.0000 C   0  0
   -0.9820    1.1500    0.0000 N   0  3
   -0.2590    0.4250    0.0000 Fe  0  0
   -0.9640   -0.3040    0.0000 N   0  0
   -1.7850   -0.3060    0.0000 C   0  0
   -2.1790    0.3840    0.0000 C   0  0
   -2.0770   -1.1210    0.0000 C   0  0
   -1.4040   -1.6150    0.0000 C   0  0
   -0.8260   -2.2840    0.0000 C   0  0
   -1.3600   -2.9090    0.0000 C   0  0
   -1.1170   -3.6950    0.0000 C   0  0
   -0.3190   -3.8980    0.0000 O   0  0
   -1.7110   -4.2660    0.0000 O   0  0
   -0.7960   -1.1360    0.0000 C   0  0
   -0.1170   -1.4200    0.0000 C   0  0
    0.1390   -0.4640    0.0000 C   0  0
    0.3470   -0.1640    0.0000 N   0  3
    1.4590    0.5270    0.0000 C   0  0
    1.6380    0.1740    0.0000 C   0  0
    1.3750    0.9220    0.0000 C   0  0
    0.4990    1.0780    0.0000 N   0  0
    1.5580   -0.2920    0.0000 C   0  0
    0.8980   -0.7880    0.0000 C   0  0
    0.9980   -1.6070    0.0000 C   0  0
    1.8480   -1.6100    0.0000 C   0  0
    2.0560   -2.3870    0.0000 C   0  0
    1.5420   -3.0240    0.0000 O   0  0
    2.8760   -2.3920    0.0000 O   0  0
    2.3170   -0.6160    0.0000 C   0  0
   -2.5410   -1.8540    0.0000 C   0  0
   -1.7160    3.2490    0.0000 C   0  0
   -2.4750    3.6000    0.0000 O   0  0
   -1.0620    3.7710    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  2  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7 33  1  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 10 43  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 29  1  0
 15 33  1  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 42  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 35  1  0
 29 30  1  0
 30 31  2  0
 30 34  1  0
 31 32  1  0
 32 33  1  0
 34 35  2  0
 34 41  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 43 44  1  0
 43 45  2  0
M  CHG  2  14   1  29   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03418

> <Synonyms>
Diacetyldeuteroheme

> <Origin>
Drug

> <PreferredName>
Diacetyldeuteroheme

> <Canonical_Smiles>
CC(=O)c1c(C)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=C4)C(=C(CCC(=O)O)C7=CC8=[N+]5C(=Cc1n26)C(=C8CCC(=O)O)C)C)C(=C)O

> <MMDid>
37622

> <Molecular_Formula>
C34H32FeN4O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
646.1728988

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    1.5220   -1.3090    0.0000 C   0  0
    0.8080   -1.7220    0.0000 C   0  0
    0.8080   -2.5470    0.0000 O   0  0
    0.0930   -1.3090    0.0000 N   0  0
    0.0930   -0.4840    0.0000 C   0  0
    0.8080   -0.0720    0.0000 C   0  0
    0.8080    0.7530    0.0000 C   0  0
    0.0930    1.1660    0.0000 C   0  0
   -0.6210    0.7530    0.0000 O   0  0
   -0.6210   -0.0720    0.0000 C   0  0
   -1.3360   -0.4840    0.0000 C   0  0
   -1.3360   -1.3090    0.0000 O   0  0
   -2.0500   -0.0720    0.0000 C   0  0
   -2.0500    0.7530    0.0000 O   0  0
   -2.7650   -0.4840    0.0000 C   0  0
   -3.4790   -0.0720    0.0000 O   0  0
    0.0930    1.9910    0.0000 C   0  0
   -0.6210    2.4030    0.0000 O   0  0
    0.8080    2.4030    0.0000 O   0  0
    1.5220   -0.4840    0.0000 N   0  0
    2.2370   -0.0720    0.0000 C   0  0
    2.2370    0.7530    0.0000 N   0  0
    2.9510   -0.4840    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03420

> <Synonyms>
2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid

> <Origin>
Drug

> <PreferredName>
2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid

> <Canonical_Smiles>
CC(=O)NC1C(CC(OC1C(O)C(O)CO)C(=O)O)NC(=N)N

> <MMDid>
37623

> <Molecular_Formula>
C12H22N4O7

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.148851

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
   -0.8930   -2.0830    0.0000 O   0  0
   -0.8930   -1.2580    0.0000 C   0  0
   -0.1790   -0.8460    0.0000 N   0  0
   -0.1790   -0.0210    0.0000 N   0  0
    0.5360    0.3920    0.0000 C   0  0
    1.2500   -0.0210    0.0000 C   0  0
    1.9650    0.3920    0.0000 C   0  0
    2.6790   -0.0210    0.0000 C   0  0
    3.3940    0.3920    0.0000 C   0  0
    3.3940    1.2170    0.0000 C   0  0
    2.6790    1.6290    0.0000 C   0  0
    1.9650    1.2170    0.0000 C   0  0
   -0.8930    0.3920    0.0000 C   0  0
   -0.8930    1.2170    0.0000 O   0  0
   -1.6080   -0.0210    0.0000 C   0  0
   -2.3220    0.3920    0.0000 C   0  0
   -3.0360   -0.0210    0.0000 C   0  0
   -3.0360   -0.8460    0.0000 C   0  0
   -2.3220   -1.2580    0.0000 C   0  0
   -1.6080   -0.8460    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03421

> <Synonyms>
2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

> <Origin>
Drug

> <PreferredName>
2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

> <Canonical_Smiles>
O=C1NN(CCc2ccccc2)C(=O)c3ccccc13

> <MMDid>
37624

> <Molecular_Formula>
C16H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.105528

$$$$

  SciTegic01210910592D

  8  8  0  0  0  0            999 V2000
   -0.9390    1.1070    0.0000 O   0  0
   -0.7990    0.2940    0.0000 C   0  0
   -1.4330   -0.2340    0.0000 O   0  0
   -0.0240    0.0090    0.0000 C   0  0
    0.2000   -0.7850    0.0000 C   0  0
    1.0240   -0.8170    0.0000 S   0  0
    1.3090   -0.0430    0.0000 C   0  0
    0.6610    0.4680    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03422

> <Synonyms>
1,3-Thiazole-4-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
1,3-Thiazole-4-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1cscn1

> <MMDid>
37625

> <Molecular_Formula>
C4H3NO2S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.98845

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
    3.3800   -2.5060    0.0000 N   0  0
    3.4670   -1.6850    0.0000 C   0  0
    2.7990   -1.2000    0.0000 C   0  0
    2.0460   -1.5360    0.0000 C   0  0
    1.3780   -1.0510    0.0000 Se  0  0
    0.6240   -1.3860    0.0000 C   0  0
   -0.0430   -0.9020    0.0000 C   0  0
   -0.0430   -0.0770    0.0000 O   0  0
   -0.8280    0.1780    0.0000 C   0  0
   -1.3130   -0.4890    0.0000 C   0  0
   -2.1380   -0.4890    0.0000 O   0  0
   -0.8280   -1.1560    0.0000 C   0  0
   -1.0830   -1.9410    0.0000 O   0  0
   -1.0830    0.9630    0.0000 N   0  0
   -0.5980    1.6300    0.0000 C   0  0
   -1.0830    2.2980    0.0000 N   0  0
   -1.8670    2.0430    0.0000 C   0  0
   -2.5820    2.4550    0.0000 C   0  0
   -2.5820    3.2800    0.0000 N   0  0
   -3.2960    2.0430    0.0000 N   0  0
   -3.2960    1.2180    0.0000 C   0  0
   -2.5820    0.8050    0.0000 N   0  0
   -1.8670    1.2180    0.0000 C   0  0
    4.2200   -1.3500    0.0000 C   0  0
    4.3060   -0.5290    0.0000 O   0  0
    4.8880   -1.8350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 24  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03423

> <Synonyms>
S-Adenosyl-L-Homoselenocysteine

> <Origin>
Drug

> <PreferredName>
S-Adenosyl-L-Homoselenocysteine

> <Canonical_Smiles>
NC(CC[Se]CC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C(=O)O

> <MMDid>
37626

> <Molecular_Formula>
C14H20N6O5Se

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.0719956

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -0.7140   -1.0120    0.0000 C   0  0
   -0.7140   -0.1880    0.0000 C   0  0
    0.0000    0.2250    0.0000 C   0  0
    0.7140   -0.1880    0.0000 C   0  0
    0.7140   -1.0120    0.0000 N   0  0
    1.4290    0.2250    0.0000 C   0  0
    1.4290    1.0500    0.0000 O   0  3
    2.1430   -0.1880    0.0000 O   0  0
   -1.4290    0.2250    0.0000 C   0  0
   -1.4290    1.0500    0.0000 O   0  0
   -2.1430   -0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  2  0
M  CHG  1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03425

> <Synonyms>
2s,4r-4-Methylglutamate

> <Origin>
Drug

> <PreferredName>
2s,4r-4-Methylglutamate

> <Canonical_Smiles>
CC(CC(N)C(=O)[OH2+])C(=O)O

> <MMDid>
37627

> <Molecular_Formula>
C6H12NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
162.077183

$$$$

  SciTegic01210910592D

 66 67  0  0  1  0            999 V2000
   13.6620   -1.1250    0.0000 C   0  0
   12.9470   -1.5380    0.0000 C   0  0
   12.2330   -1.1250    0.0000 C   0  0
   11.5180   -1.5380    0.0000 C   0  0
   10.8040   -1.1250    0.0000 C   0  0
   10.0890   -1.5380    0.0000 C   0  0
    9.3750   -1.1250    0.0000 C   0  0
    8.6600   -1.5380    0.0000 C   0  0
    7.9460   -1.1250    0.0000 C   0  0
    7.2310   -1.5380    0.0000 C   0  0
    6.5170   -1.1250    0.0000 C   0  0
    5.8020   -1.5380    0.0000 C   0  0
    5.0880   -1.1250    0.0000 C   0  0
    4.3730   -1.5380    0.0000 C   0  0
    3.6590   -1.1250    0.0000 C   0  0
    2.9440   -1.5380    0.0000 C   0  0
    2.2300   -1.1250    0.0000 C   0  0
    1.5160   -1.5380    0.0000 C   0  0
    1.5160   -2.3620    0.0000 O   0  0
    0.8010   -1.1250    0.0000 O   0  0
    0.0870   -1.5380    0.0000 C   0  0
   -0.6280   -1.1250    0.0000 C   0  0
   -0.6280   -0.3000    0.0000 C   0  0
   -1.3420    0.1120    0.0000 O   0  0
   -1.3420    0.9380    0.0000 C   0  0
   -0.6280    1.3500    0.0000 O   0  0
   -0.6280    2.1750    0.0000 C   0  0
    0.0870    2.5880    0.0000 C   0  0
    0.8010    2.1750    0.0000 O   0  0
    1.5160    2.5880    0.0000 C   0  0
    2.2300    2.1750    0.0000 O   0  0
    2.9440    2.5880    0.0000 C   0  0
    3.6590    2.1750    0.0000 C   0  0
    3.6590    1.3500    0.0000 O   0  0
    2.9440    3.4120    0.0000 C   0  0
    3.6590    3.8250    0.0000 O   0  0
    2.2300    3.8250    0.0000 C   0  0
    2.2300    4.6500    0.0000 O   0  0
    1.5160    3.4120    0.0000 C   0  0
    0.8010    3.8250    0.0000 O   0  0
   -1.3420    2.5880    0.0000 C   0  0
   -1.3420    3.4120    0.0000 O   0  0
   -2.0570    2.1750    0.0000 C   0  0
   -2.7710    2.5880    0.0000 O   0  0
   -2.0570    1.3500    0.0000 C   0  0
   -2.7710    0.9380    0.0000 O   0  0
   -1.3420   -1.5380    0.0000 O   0  0
   -2.0570   -1.1250    0.0000 C   0  0
   -2.0570   -0.3000    0.0000 O   0  0
   -2.7710   -1.5380    0.0000 C   0  0
   -3.4860   -1.1250    0.0000 C   0  0
   -4.2000   -1.5380    0.0000 C   0  0
   -4.9150   -1.1250    0.0000 C   0  0
   -5.6290   -1.5380    0.0000 C   0  0
   -6.3440   -1.1250    0.0000 C   0  0
   -7.0580   -1.5380    0.0000 C   0  0
   -7.7730   -1.1250    0.0000 C   0  0
   -8.4870   -1.5380    0.0000 C   0  0
   -9.2020   -1.1250    0.0000 C   0  0
   -9.9160   -1.5380    0.0000 C   0  0
  -10.6300   -1.1250    0.0000 C   0  0
  -11.3450   -1.5380    0.0000 C   0  0
  -12.0590   -1.1250    0.0000 C   0  0
  -12.7740   -1.5380    0.0000 C   0  0
  -13.4880   -1.1250    0.0000 C   0  0
  -14.2030   -1.5380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 47  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 45  1  0
 26 27  1  0
 27 28  1  0
 27 41  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 39  1  0
 31 32  1  0
 32 33  1  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03426

> <Synonyms>
Digalactosyl Diacyl Glycerol (Dgdg)

> <Origin>
Drug

> <PreferredName>
Digalactosyl Diacyl Glycerol (Dgdg)

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
37628

> <Molecular_Formula>
C51H96O15

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.674925

$$$$

  SciTegic01210910592D

 23 22  0  0  1  0            999 V2000
    3.6130    0.8270    0.0000 N   0  0
    3.5760    0.0030    0.0000 C   0  0
    2.8440   -0.3780    0.0000 C   0  0
    2.1480    0.0660    0.0000 C   0  0
    1.4160   -0.3140    0.0000 C   0  0
    0.7210    0.1300    0.0000 C   0  0
    0.7580    0.9540    0.0000 O   0  0
   -0.0110   -0.2510    0.0000 N   0  0
   -0.7070    0.1930    0.0000 C   0  0
   -0.6700    1.0170    0.0000 C   0  0
   -1.3660    1.4610    0.0000 S   0  0
   -1.4390   -0.1870    0.0000 C   0  0
   -1.4750   -1.0120    0.0000 O   0  0
   -2.1340    0.2560    0.0000 N   0  0
   -2.8660   -0.1240    0.0000 C   0  0
   -2.9030   -0.9480    0.0000 C   0  0
   -3.6350   -1.3290    0.0000 C   0  0
   -3.5620    0.3200    0.0000 C   0  0
   -3.5250    1.1440    0.0000 O   0  0
   -4.2940   -0.0610    0.0000 O   0  0
    4.2720   -0.4410    0.0000 C   0  0
    4.2350   -1.2650    0.0000 O   0  0
    5.0040   -0.0610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 18  1  0
 16 17  2  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03427

> <Synonyms>
Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine

> <Origin>
Drug

> <PreferredName>
Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine

> <Canonical_Smiles>
NC(CCCC(=O)NC(CS)C(=O)NC(C=C)C(=O)O)C(=O)O

> <MMDid>
37629

> <Molecular_Formula>
C13H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.115108

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    3.3770    0.2280    0.0000 C   0  0
    2.6630   -0.1840    0.0000 O   0  0
    1.9480    0.2280    0.0000 C   0  0
    1.9480    1.0530    0.0000 C   0  0
    1.2340    1.4660    0.0000 C   0  0
    0.5190    1.0530    0.0000 C   0  0
   -0.2650    1.3080    0.0000 N   0  0
   -0.7500    0.6410    0.0000 C   0  0
   -1.5750    0.6410    0.0000 O   0  0
   -0.2650   -0.0260    0.0000 C   0  0
   -0.5200   -0.8110    0.0000 C   0  0
   -1.3270   -0.9830    0.0000 C   0  0
   -1.9400   -0.4310    0.0000 N   0  0
   -2.6550   -0.8430    0.0000 C   0  0
   -2.4830   -1.6500    0.0000 N   0  0
   -1.6630   -1.7360    0.0000 C   0  0
    0.5190    0.2280    0.0000 C   0  0
    1.2340   -0.1840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 18  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 17  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 17  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03428

> <Synonyms>
SU9516

> <Origin>
Drug

> <PreferredName>
SU9516

> <Canonical_Smiles>
COc1ccc2NC(=O)\C(=C/c3c[nH]cn3)\c2c1

> <MMDid>
37630

> <Molecular_Formula>
C13H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.085127

$$$$

  SciTegic01210910592D

100 99  0  0  1  0            999 V2000
   26.2490   -6.8450    0.0000 P   0  0
   21.0530   -6.8450    0.0000 P   0  0
   29.7130   -6.8450    0.0000 O   0  0
   17.5880   -6.8450    0.0000 O   0  0
   29.7130   -4.8450    0.0000 O   0  0
   17.5880   -4.8450    0.0000 O   0  0
   30.5790   -5.3450    0.0000 O   0  0
   16.7220   -5.3450    0.0000 O   0  0
   28.8470   -3.3450    0.0000 O   0  0
   18.4540   -3.3450    0.0000 O   0  0
   27.1150   -6.3450    0.0000 O   0  0
   20.1860   -6.3450    0.0000 O   0  0
   25.3830   -7.3450    0.0000 O   0  0
   21.9190   -7.3450    0.0000 O   0  0
   25.7490   -5.9790    0.0000 O   0  0
   20.5530   -7.7110    0.0000 O   0  0
   26.7490   -7.7110    0.0000 O   0  0
   21.5530   -5.9790    0.0000 O   0  0
   23.6510   -8.3450    0.0000 O   0  0
   38.3730   -6.8450    0.0000 C   0  0
    8.9280   -6.8450    0.0000 C   0  0
   37.5070   -6.3450    0.0000 C   0  0
    9.7940   -6.3450    0.0000 C   0  0
   34.0430    2.6550    0.0000 C   0  0
   13.2580    2.6550    0.0000 C   0  0
   33.1770    2.1550    0.0000 C   0  0
   14.1240    2.1550    0.0000 C   0  0
   39.2390   -6.3450    0.0000 C   0  0
    8.0620   -6.3450    0.0000 C   0  0
   36.6410   -6.8450    0.0000 C   0  0
   10.6600   -6.8450    0.0000 C   0  0
   34.0430    3.6550    0.0000 C   0  0
   13.2580    3.6550    0.0000 C   0  0
   33.1770    1.1550    0.0000 C   0  0
   14.1240    1.1550    0.0000 C   0  0
   40.1050   -6.8450    0.0000 C   0  0
    7.1960   -6.8450    0.0000 C   0  0
   35.7750   -6.3450    0.0000 C   0  0
   11.5260   -6.3450    0.0000 C   0  0
   34.9090    4.1550    0.0000 C   0  0
   12.3920    4.1550    0.0000 C   0  0
   32.3110    0.6550    0.0000 C   0  0
   14.9900    0.6550    0.0000 C   0  0
   40.9710   -6.3450    0.0000 C   0  0
    6.3300   -6.3450    0.0000 C   0  0
   34.9090   -6.8450    0.0000 C   0  0
   12.3920   -6.8450    0.0000 C   0  0
   34.9090    5.1550    0.0000 C   0  0
   12.3920    5.1550    0.0000 C   0  0
   32.3110   -0.3450    0.0000 C   0  0
   14.9900   -0.3450    0.0000 C   0  0
   41.8370   -6.8450    0.0000 C   0  0
    5.4640   -6.8450    0.0000 C   0  0
   34.0430   -6.3450    0.0000 C   0  0
   13.2580   -6.3450    0.0000 C   0  0
   35.7750    5.6550    0.0000 C   0  0
   11.5260    5.6550    0.0000 C   0  0
   31.4450   -0.8450    0.0000 C   0  0
   15.8560   -0.8450    0.0000 C   0  0
   42.7030   -6.3450    0.0000 C   0  0
    4.5980   -6.3450    0.0000 C   0  0
   35.7750    6.6550    0.0000 C   0  0
   11.5260    6.6550    0.0000 C   0  0
   33.1770   -6.8450    0.0000 C   0  0
   14.1240   -6.8450    0.0000 C   0  0
   31.4450   -1.8450    0.0000 C   0  0
   15.8560   -1.8450    0.0000 C   0  0
   43.5690   -6.8450    0.0000 C   0  0
    3.7320   -6.8450    0.0000 C   0  0
   36.6410    7.1550    0.0000 C   0  0
   10.6600    7.1550    0.0000 C   0  0
   32.3110   -6.3450    0.0000 C   0  0
   14.9900   -6.3450    0.0000 C   0  0
   30.5790   -2.3450    0.0000 C   0  0
   16.7220   -2.3450    0.0000 C   0  0
   44.4350   -6.3450    0.0000 C   0  0
    2.8660   -6.3450    0.0000 C   0  0
   36.6410    8.1550    0.0000 C   0  0
   10.6600    8.1550    0.0000 C   0  0
   31.4450   -6.8450    0.0000 C   0  0
   15.8560   -6.8450    0.0000 C   0  0
   30.5790   -3.3450    0.0000 C   0  0
   16.7220   -3.3450    0.0000 C   0  0
   45.3010   -6.8450    0.0000 C   0  0
    2.0000   -6.8450    0.0000 C   0  0
   37.5070    8.6550    0.0000 C   0  0
    9.7940    8.6550    0.0000 C   0  0
   30.5790   -6.3450    0.0000 C   0  0
   16.7220   -6.3450    0.0000 C   0  0
   29.7130   -3.8450    0.0000 C   0  0
   17.5880   -3.8450    0.0000 C   0  0
   28.8470   -6.3450    0.0000 C   0  0  2  0  0  0
   18.4540   -6.3450    0.0000 C   0  0  2  0  0  0
   28.8470   -5.3450    0.0000 C   0  0
   18.4540   -5.3450    0.0000 C   0  0
   27.9810   -6.8450    0.0000 C   0  0
   19.3200   -6.8450    0.0000 C   0  0
   23.6510   -7.3450    0.0000 C   0  0
   24.5170   -6.8450    0.0000 C   0  0
   22.7850   -6.8450    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  1 15  1  0
  1 17  2  0
  2 12  1  0
  2 14  1  0
  2 16  1  0
  2 18  2  0
  3 88  1  0
  3 92  1  0
  4 89  1  0
  4 93  1  0
  5 90  1  0
  5 94  1  0
  6 91  1  0
  6 95  1  0
  7 88  2  0
  8 89  2  0
  9 90  2  0
 10 91  2  0
 11 96  1  0
 12 97  1  0
 13 99  1  0
 14100  1  0
 19 98  1  0
 20 22  1  0
 20 28  1  0
 21 23  1  0
 21 29  1  0
 22 30  1  0
 23 31  1  0
 24 26  1  0
 24 32  1  0
 25 27  1  0
 25 33  1  0
 26 34  1  0
 27 35  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
 32 40  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 42 50  1  0
 43 51  1  0
 44 52  1  0
 45 53  1  0
 46 54  1  0
 47 55  1  0
 48 56  1  0
 49 57  1  0
 50 58  1  0
 51 59  1  0
 52 60  1  0
 53 61  1  0
 54 64  1  0
 55 65  1  0
 56 62  1  0
 57 63  1  0
 58 66  1  0
 59 67  1  0
 60 68  1  0
 61 69  1  0
 62 70  1  0
 63 71  1  0
 64 72  1  0
 65 73  1  0
 66 74  1  0
 67 75  1  0
 68 76  1  0
 69 77  1  0
 70 78  1  0
 71 79  1  0
 72 80  1  0
 73 81  1  0
 74 82  1  0
 75 83  1  0
 76 84  1  0
 77 85  1  0
 78 86  1  0
 79 87  1  0
 80 88  1  0
 81 89  1  0
 82 90  1  0
 83 91  1  0
 92 94  1  0
 92 96  1  1
 93 95  1  0
 93 97  1  6
 98 99  1  0
 98100  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03429

> <Synonyms>
Cardiolipin

> <Origin>
Drug

> <PreferredName>
Cardiolipin

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
37631

> <Molecular_Formula>
C81H158O17P2

> <H_Count>
158

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
81

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1465.097429

$$$$

  SciTegic01210910592D

  7  6  0  0  1  0            999 V2000
    0.1020    1.0020    0.0000 C   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    1.5310    0.1770    0.0000 N   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  5
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
M  CHG  1   6  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03432

> <Synonyms>
Beta-Amino Isobutyrate

> <Origin>
Drug

> <PreferredName>
Beta-Amino Isobutyrate

> <Canonical_Smiles>
CC(CN)C(=O)[O-]

> <MMDid>
37632

> <Molecular_Formula>
C4H8NO2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
102.054955

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
   -0.9530   -1.2030    0.0000 C   0  0
   -0.2380   -1.6160    0.0000 C   0  0
    0.4760   -1.2030    0.0000 C   0  0
    0.4760   -0.3780    0.0000 N   0  0
    1.1910    0.0340    0.0000 C   0  0
    1.1910    0.8590    0.0000 C   0  0
    1.9050    1.2720    0.0000 C   0  0
    2.6200    0.8590    0.0000 O   0  0
    1.9050    2.0970    0.0000 C   0  0
    2.6200    2.5090    0.0000 C   0  0
    1.1910    2.5090    0.0000 N   0  0
    0.4760    2.0970    0.0000 C   0  0
    0.4760    1.2720    0.0000 C   0  0
   -0.2380    0.8590    0.0000 C   0  0
   -0.9530    1.2720    0.0000 O   0  0
   -1.6670    0.8590    0.0000 P   0  0
   -1.2550    0.1450    0.0000 O   0  0
   -2.0800    1.5740    0.0000 O   0  0
   -2.3820    0.4470    0.0000 O   0  0
   -0.2380   -2.4410    0.0000 O   0  0
   -0.9530   -2.8530    0.0000 P   0  0
   -0.5400   -3.5680    0.0000 O   0  0
   -1.3650   -2.1390    0.0000 O   0  0
   -1.6670   -3.2660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03433

> <Synonyms>
{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid

> <Canonical_Smiles>
CC(CNCc1c(O)c(C)ncc1COP(=O)(O)O)OP(=O)(O)O

> <MMDid>
37633

> <Molecular_Formula>
C11H20N2O9P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.064407

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.2370   -1.0310    0.0000 O   0  0
    0.8240   -1.7450    0.0000 S   0  0
    0.4120   -2.4600    0.0000 O   0  0
    1.5390   -2.1580    0.0000 O   0  0
    0.1100   -1.3330    0.0000 C   0  0
    0.1100   -0.5080    0.0000 C   0  0
   -0.6050   -0.0950    0.0000 C   0  0
   -0.6050    0.7300    0.0000 N   0  0
    0.1100    1.1420    0.0000 C   0  0
    0.1100    1.9670    0.0000 C   0  0
   -0.6050    2.3800    0.0000 O   0  0
   -1.3190    1.9670    0.0000 C   0  0
   -1.3190    1.1420    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03434

> <Synonyms>
3[N-Morpholino]Propane Sulfonic Acid

> <Origin>
Drug

> <PreferredName>
3[N-Morpholino]Propane Sulfonic Acid

> <Canonical_Smiles>
OS(=O)(=O)CCCN1CCOCC1

> <MMDid>
37634

> <Molecular_Formula>
C7H15NO4S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.07218

$$$$

  SciTegic01210910592D

 51 56  0  0  1  0            999 V2000
    1.3260    1.3450    0.0000 C   0  0
    0.4530    1.4480    0.0000 C   0  0
    0.9060    2.1330    0.0000 O   0  0
    1.4740    4.6940    0.0000 Ga  0  0
   -0.3480    2.3580    0.0000 O   0  0
   -0.4100    1.7100    0.0000 N   0  0
   -0.8500    1.0670    0.0000 C   0  0
   -0.5470    0.3540    0.0000 C   0  0
   -0.0570   -0.5620    0.0000 C   0  0
    1.0920   -0.9470    0.0000 C   0  0
    1.0100   -0.2440    0.0000 N   0  0
    0.1800   -0.9690    0.0000 C   0  0
    0.5390   -1.8000    0.0000 O   0  0
   -1.6620   -2.0770    0.0000 C   0  0
   -1.8810   -3.2510    0.0000 N   0  0
   -1.1540   -3.8730    0.0000 C   0  0
   -0.6980   -3.1840    0.0000 O   0  0
   -0.2770   -4.1910    0.0000 C   0  0
    0.4250   -3.7080    0.0000 C   0  0
    1.2470   -3.8660    0.0000 O   0  0
   -1.0390   -4.3730    0.0000 N   0  0
   -1.8760   -3.9530    0.0000 C   0  0
   -1.7710   -4.8550    0.0000 O   0  0
   -2.5090   -3.1280    0.0000 C   0  0
   -2.7230   -2.1040    0.0000 N   0  0
   -2.4580   -0.9400    0.0000 C   0  0
   -3.1100   -1.4790    0.0000 O   0  0
   -1.5870   -0.0040    0.0000 C   0  0
   -1.5490    0.7450    0.0000 C   0  0
   -1.6350    1.5170    0.0000 C   0  0
   -1.4330    2.2860    0.0000 C   0  0
    0.3890    3.0520    0.0000 N   0  0
   -0.0030    3.4930    0.0000 O   0  0
   -0.4360    3.0520    0.0000 C   0  0
   -0.8480    3.7670    0.0000 O   0  0
   -0.8480    2.3380    0.0000 C   0  0
   -0.6630   -0.0500    0.0000 N   0  0
    0.5050   -0.1630    0.0000 C   0  0
    0.7700    0.5780    0.0000 O   0  0
    1.5400   -0.4950    0.0000 C   0  0
    2.3620    0.1280    0.0000 C   0  0
    2.6490    1.0440    0.0000 C   0  0
    2.4900    1.8990    0.0000 C   0  0
    2.2990    3.2650    0.0000 N   0  0
    1.4240    2.7200    0.0000 O   0  0
    1.4740    3.2650    0.0000 C   0  0
    1.0610    3.9800    0.0000 O   0  0
    1.0610    2.5510    0.0000 C   0  0
    2.0320   -0.9620    0.0000 N   0  0
    1.6730   -1.4080    0.0000 C   0  0
    1.9920   -2.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 33  1  0
  4 35  1  0
  4 45  1  0
  4 47  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 50  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 37  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 49  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03436

> <Synonyms>
Gallichrome

> <Origin>
Drug

> <PreferredName>
Gallichrome

> <Canonical_Smiles>
CC1=O[Ga]2345ON1CCCC6NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O2)C(=O3)C)NC(=O)C(CCCN(O4)C(=O5)C)NC6=O

> <MMDid>
37635

> <Molecular_Formula>
C28H44GaN9O13

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
9

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
1

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.231442

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
    2.3690   -1.7580    0.0000 C   0  0
    1.5620   -1.9300    0.0000 O   0  0
    1.0100   -1.3170    0.0000 N   0  0
    0.2030   -1.4880    0.0000 C   0  0
   -0.3490   -0.8750    0.0000 C   0  0
   -1.1560   -1.0460    0.0000 O   0  0
   -0.0940   -0.0900    0.0000 N   0  0
   -0.6460    0.5230    0.0000 C   0  0
   -1.4530    0.3510    0.0000 C   0  0
   -2.0060    0.9640    0.0000 O   0  0
   -0.3920    1.3070    0.0000 C   0  0
    0.3930    1.5620    0.0000 N   0  0
    0.3930    2.3870    0.0000 C   0  0
    1.0600    2.8720    0.0000 C   0  0
    0.9740    3.6930    0.0000 O   0  0
    1.8140    2.5370    0.0000 O   0  0
   -0.3920    2.6420    0.0000 C   0  0
   -0.8670    3.3160    0.0000 C   0  0
   -0.4030    3.4670    0.0000 C   0  0
   -0.8760    1.9750    0.0000 S   0  0
   -0.0520   -2.2730    0.0000 C   0  0
   -0.8370   -2.5280    0.0000 C   0  0
   -0.8370   -3.3530    0.0000 S   0  0
   -0.0520   -3.6080    0.0000 C   0  0
    0.2030   -4.3920    0.0000 N   0  0
    0.4330   -2.9400    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4 21  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  2  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03437

> <Synonyms>
2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

> <Canonical_Smiles>
CO\N=C(\C(=O)NC(C=O)C1NC(C(=O)O)C(C)(C)S1)/c2csc(N)n2

> <MMDid>
37636

> <Molecular_Formula>
C14H19N5O5S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.082762

$$$$

  SciTegic01210910592D

 32 31  0  0  1  0            999 V2000
   10.0520   -0.1110    0.0000 C   0  0
    9.3200   -0.4910    0.0000 C   0  0
    8.6250   -0.0480    0.0000 C   0  0
    7.8930   -0.4280    0.0000 C   0  0
    7.1970    0.0160    0.0000 C   0  0
    6.4650   -0.3640    0.0000 C   0  0
    5.7700    0.0790    0.0000 C   0  0
    5.0380   -0.3010    0.0000 C   0  0
    4.3420    0.1430    0.0000 C   0  0
    3.6100   -0.2380    0.0000 C   0  0
    2.9150    0.2060    0.0000 C   0  0
    2.1820   -0.1740    0.0000 C   0  0
    1.4870    0.2690    0.0000 C   0  0
    0.7550   -0.1110    0.0000 C   0  0
    0.0600    0.3330    0.0000 C   0  0
   -0.6730   -0.0480    0.0000 C   0  0
   -0.7090   -0.8720    0.0000 O   0  0
   -1.3680    0.3960    0.0000 O   0  0
   -2.1000    0.0160    0.0000 C   0  0
   -2.7960    0.4600    0.0000 C   0  0
   -2.7590    1.2840    0.0000 O   0  0
   -3.5280    0.0790    0.0000 C   0  0
   -4.2230    0.5230    0.0000 O   0  0
   -4.9550    0.1430    0.0000 P   0  0
   -4.5750   -0.5890    0.0000 O   0  0
   -5.3360    0.8750    0.0000 O   0  5
   -5.6870   -0.2380    0.0000 O   0  0
   -6.3830    0.2060    0.0000 C   0  0
   -7.1150   -0.1740    0.0000 C   0  0
   -7.1510   -0.9980    0.0000 O   0  0
   -7.8100    0.2690    0.0000 C   0  0
   -8.5420   -0.1110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  CHG  1  26  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03438

> <Synonyms>
Lysophosphatidylglycerol

> <Origin>
Drug

> <PreferredName>
Lysophosphatidylglycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC(O)CO

> <MMDid>
37637

> <Molecular_Formula>
C22H44O9P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
483.271748

$$$$

  SciTegic01210910592D

 22 21  0  0  0  0            999 V2000
    7.2450   -0.0140    0.0000 C   0  0
    6.5180   -0.4040    0.0000 C   0  0
    5.8170    0.0300    0.0000 C   0  0
    5.0900   -0.3610    0.0000 C   0  0
    4.3880    0.0730    0.0000 C   0  0
    3.6620   -0.3180    0.0000 C   0  0
    2.9600    0.1160    0.0000 C   0  0
    2.2340   -0.2740    0.0000 C   0  0
    1.5320    0.1600    0.0000 C   0  0
    0.8050   -0.2310    0.0000 C   0  0
    0.1040    0.2030    0.0000 C   0  0
   -0.6230   -0.1870    0.0000 C   0  0
   -1.3250    0.2470    0.0000 C   0  0
   -2.0510   -0.1440    0.0000 C   0  0
   -2.7530    0.2900    0.0000 C   0  0
   -3.4800   -0.1010    0.0000 C   0  0
   -3.5050   -0.9250    0.0000 O   0  0
   -4.1810    0.3330    0.0000 N   0  0
   -4.9080   -0.0570    0.0000 C   0  0
   -5.6100    0.3770    0.0000 C   0  0
   -5.5840    1.2010    0.0000 O   0  0
   -6.3360   -0.0140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03440

> <Synonyms>
N-Hexadecanoylglycine

> <Origin>
Drug

> <PreferredName>
N-Hexadecanoylglycine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)NCC(=O)O

> <MMDid>
37638

> <Molecular_Formula>
C18H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.261694

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
   -0.4950   -1.9990    0.0000 O   0  0
    0.2200   -1.5860    0.0000 C   0  0
    0.9340   -1.9990    0.0000 O   0  0
    0.2200   -0.7620    0.0000 C   0  0
    0.9340   -0.3490    0.0000 C   0  0
    1.6490   -0.7620    0.0000 I   0  0
   -0.4950   -0.3490    0.0000 C   0  0
   -0.4950    0.4760    0.0000 C   0  0
    0.2200    0.8880    0.0000 C   0  0
    0.2200    1.7140    0.0000 C   0  0
   -0.4950    2.1260    0.0000 C   0  0
   -1.2090    1.7140    0.0000 C   0  0
   -1.2090    0.8880    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03441

> <Synonyms>
2-Benzyl-3-Iodopropanoic Acid

> <Origin>
Drug

> <PreferredName>
2-Benzyl-3-Iodopropanoic Acid

> <Canonical_Smiles>
OC(=O)C(CI)Cc1ccccc1

> <MMDid>
37639

> <Molecular_Formula>
C10H11IO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.980373

$$$$

  SciTegic01210910592D

 33 35  0  0  0  0            999 V2000
   -1.3290   -1.6910    0.0000 C   0  0
   -0.7770   -2.3040    0.0000 C   0  0
   -1.0320   -3.0880    0.0000 C   0  0
   -0.4800   -3.7020    0.0000 C   0  0
    0.3270   -3.5300    0.0000 C   0  0
    0.5820   -2.7450    0.0000 C   0  0
    0.0300   -2.1320    0.0000 C   0  0
    0.2850   -1.3480    0.0000 N   0  0
    1.0700   -1.0930    0.0000 N   0  0
    1.0700   -0.2680    0.0000 C   0  0
    1.7370    0.2170    0.0000 C   0  0
    0.2850   -0.0130    0.0000 C   0  0
    0.0300    0.7720    0.0000 N   0  0
    0.5820    1.3850    0.0000 N   0  0
    0.3270    2.1700    0.0000 C   0  0
    0.8790    2.7830    0.0000 C   0  0
    0.6240    3.5670    0.0000 C   0  0
   -0.1830    3.7390    0.0000 C   0  0
   -0.7350    3.1260    0.0000 C   0  0
   -0.4800    2.3410    0.0000 C   0  0
   -1.0320    1.7280    0.0000 C   0  0
   -0.7770    0.9430    0.0000 O   0  0
   -1.8390    1.9000    0.0000 O   0  0
    1.1760    4.1800    0.0000 S   0  0
    0.5630    4.7320    0.0000 O   0  0
    1.7890    3.6280    0.0000 O   0  0
    1.7280    4.7930    0.0000 O   0  0
   -0.2000   -0.6800    0.0000 C   0  0
   -1.0250   -0.6800    0.0000 O   0  0
   -0.7350   -4.4860    0.0000 S   0  0
    0.0500   -4.7410    0.0000 O   0  0
   -1.5200   -4.2310    0.0000 O   0  0
   -0.9900   -5.2710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  4 30  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 28  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 28  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 17 24  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 28 29  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03442

> <Synonyms>
2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid

> <Canonical_Smiles>
Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(=O)O)S(=O)(=O)O)c2O)S(=O)(=O)O

> <MMDid>
37640

> <Molecular_Formula>
C18H16N4O9S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.035873

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    3.6020   -2.6590    0.0000 N   0  0
    3.6020   -1.8340    0.0000 C   0  0
    4.3170   -1.4210    0.0000 N   0  0
    2.8880   -1.4210    0.0000 C   0  0
    2.8880   -0.5960    0.0000 C   0  0
    2.1730   -0.1840    0.0000 C   0  0
    1.4590   -0.5960    0.0000 C   0  0
    0.6740   -0.3410    0.0000 N   0  0
    0.1890   -1.0090    0.0000 C   0  0
    0.6740   -1.6760    0.0000 N   0  0
    1.4590   -1.4210    0.0000 C   0  0
    2.1730   -1.8340    0.0000 C   0  0
   -0.6360   -1.0090    0.0000 C   0  0
   -1.0480   -1.7230    0.0000 O   0  0
   -1.0480   -0.2940    0.0000 C   0  0
   -0.7130    0.4590    0.0000 N   0  0
   -1.3260    1.0110    0.0000 C   0  0
   -1.3260    1.8360    0.0000 C   0  0
   -2.0400    2.2490    0.0000 C   0  0
   -2.7550    1.8360    0.0000 C   0  0
   -2.7550    1.0110    0.0000 C   0  0
   -2.0400    0.5990    0.0000 C   0  0
   -1.8690   -0.2080    0.0000 N   0  0
   -2.4210   -0.8210    0.0000 Zn  0  0
   -2.0400    3.0740    0.0000 C   0  0
   -2.7550    3.4860    0.0000 N   0  0
   -1.3260    3.4860    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 19 25  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03443

> <Synonyms>
Bis(5-Amidino-Benzimidazolyl)Methanone Zinc

> <Origin>
Drug

> <PreferredName>
Bis(5-Amidino-Benzimidazolyl)Methanone Zinc

> <Canonical_Smiles>
NC(N)c1ccc2c(c1)nc(C(=O)c3nc4ccc(cc4[nH]3)C(N)N)n2[Zn]

> <MMDid>
37641

> <Molecular_Formula>
C17H17N8OZn

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.0816786

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    0.2390   -1.8070    0.0000 O   0  0
   -0.5680   -1.6350    0.0000 N   0  0
   -0.8230   -0.8510    0.0000 C   0  0
   -0.3380   -0.1830    0.0000 C   0  0
   -0.8230    0.4840    0.0000 N   0  0
   -1.6080    0.2290    0.0000 C   0  0
   -2.3220    0.6420    0.0000 C   0  0
   -3.0370    0.2290    0.0000 C   0  0
   -3.0370   -0.5960    0.0000 C   0  0
   -2.3220   -1.0080    0.0000 C   0  0
   -1.6080   -0.5960    0.0000 C   0  0
    0.4870   -0.1830    0.0000 C   0  0
    0.9720   -0.8510    0.0000 C   0  0
    0.7170   -1.6350    0.0000 O   0  0
    1.7560   -0.5960    0.0000 N   0  0
    1.7560    0.2290    0.0000 C   0  0
    2.3690    0.7810    0.0000 C   0  0
    2.1980    1.5880    0.0000 C   0  0
    2.8110    2.1400    0.0000 Br  0  0
    1.4130    1.8430    0.0000 C   0  0
    0.8000    1.2910    0.0000 C   0  0
    0.9720    0.4840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 22  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03444

> <Synonyms>
(3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime

> <Origin>
Drug

> <PreferredName>
(3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime

> <Canonical_Smiles>
O\N=C\1/C(=C/2\C(=O)Nc3cc(Br)ccc23)/Nc4ccccc14

> <MMDid>
37642

> <Molecular_Formula>
C16H10BrN3O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.9956396

$$$$

  SciTegic01210910592D

 20 20  0  0  1  0            999 V2000
    0.8110   -0.4220    0.0000 C   0  0
    0.3600    0.2690    0.0000 C   0  0
    1.0500    0.7200    0.0000 C   0  0
    1.7870    0.3480    0.0000 N   0  0
    1.9180   -0.4660    0.0000 C   0  0
    2.7340   -0.5930    0.0000 C   0  0
    3.1060    0.1430    0.0000 N   0  0
    2.5210    0.7250    0.0000 N   0  0
   -0.3300   -0.1820    0.0000 C   0  0
   -1.0670    0.1900    0.0000 N   0  0
   -1.7570   -0.2620    0.0000 C   0  0
   -2.4940    0.1110    0.0000 C   0  0
   -3.1840   -0.3410    0.0000 C   0  0
   -3.9200    0.0320    0.0000 O   0  0
   -0.2850   -1.0060    0.0000 C   0  0
    0.4510   -1.3780    0.0000 O   0  0
   -0.9750   -1.4580    0.0000 O   0  0
   -0.0920    0.9600    0.0000 S   0  0
   -0.9150    0.9140    0.0000 O   0  0
    0.2810    1.6960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 15  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB03445
DB03834

> <Synonyms>
Tazobactam Trans-Enamine Intermediate
Tazobactam Intermediate

> <Origin>
Drug
Drug

> <PreferredName>
Tazobactam Trans-Enamine Intermediate

> <Canonical_Smiles>
CC(Cn1ccnn1)(C(N\C=C\C=O)C(=O)O)S(=O)=O

> <MMDid>
37643

> <Molecular_Formula>
C10H13N4O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.060667

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
   -2.0920   -2.1510    0.0000 O   0  0
   -2.8070   -1.7380    0.0000 C   0  0
   -2.8070   -0.9130    0.0000 C   0  0
   -2.0920   -0.5010    0.0000 O   0  0
   -2.0920    0.3240    0.0000 C   0  0
   -1.3780    0.7370    0.0000 O   0  0
   -0.6630    0.3240    0.0000 C   0  0
   -0.6630   -0.5010    0.0000 C   0  0
    0.0510   -0.9130    0.0000 C   0  0
    0.7660   -0.5010    0.0000 C   0  0
    0.7660    0.3240    0.0000 C   0  0
    0.0510    0.7370    0.0000 C   0  0
    1.4800    0.7370    0.0000 C   0  0
    1.4800    1.5620    0.0000 O   0  0
    2.1940    0.3240    0.0000 N   0  0
    2.9090    0.7370    0.0000 C   0  0
    3.6230    0.3240    0.0000 C   0  0
    3.6230   -0.5010    0.0000 C   0  0
    4.3380   -0.9130    0.0000 C   0  0
    5.0520   -0.5010    0.0000 C   0  0
    5.0520    0.3240    0.0000 C   0  0
    4.3380    0.7370    0.0000 C   0  0
   -2.8070    0.7370    0.0000 C   0  0
   -2.8070    1.5620    0.0000 O   0  0
   -3.5210    0.3240    0.0000 C   0  0
   -4.2360    0.7370    0.0000 O   0  0
   -3.5210   -0.5010    0.0000 C   0  0
   -4.2360   -0.9130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 27  1  0
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03446

> <Synonyms>
3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside

> <Origin>
Drug

> <PreferredName>
3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside

> <Canonical_Smiles>
OCC1OC(Oc2cccc(c2)C(=O)NCc3ccccc3)C(O)C(O)C1O

> <MMDid>
37644

> <Molecular_Formula>
C20H23NO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.147454

$$$$

  SciTegic01210910592D

 39 43  0  0  1  0            999 V2000
    0.3150   -5.2960    0.0000 N   0  0
    0.3150   -4.4710    0.0000 C   0  0
    1.0300   -4.0580    0.0000 N   0  0
    1.0300   -3.2330    0.0000 C   0  0
    0.3150   -2.8210    0.0000 N   0  0
   -0.3990   -3.2330    0.0000 C   0  0
   -1.1840   -2.9780    0.0000 N   0  0
   -1.6690   -3.6460    0.0000 C   0  0
   -1.1840   -4.3130    0.0000 N   0  0
   -0.3990   -4.0580    0.0000 C   0  0
   -1.4390   -2.1940    0.0000 C   0  0
   -0.9540   -1.5260    0.0000 O   0  0
   -1.4390   -0.8590    0.0000 C   0  0
   -1.1840   -0.0740    0.0000 C   0  0
   -0.3770    0.0970    0.0000 O   0  0
   -0.1220    0.8820    0.0000 P   0  0
   -0.9060    1.1370    0.0000 O   0  0
    0.6630    0.6270    0.0000 O   0  0
    0.1330    1.6660    0.0000 O   0  0
    0.9400    1.8380    0.0000 C   0  0
    1.5530    1.2860    0.0000 C   0  0
    1.4670    0.4660    0.0000 O   0  0
    2.2680    1.6980    0.0000 C   0  0
    3.0210    1.3630    0.0000 C   0  0
    3.1080    0.5420    0.0000 O   0  0
    2.0960    2.5060    0.0000 O   0  0
    1.2760    2.5920    0.0000 C   0  0
    0.8630    3.3060    0.0000 N   0  0
    1.2760    4.0210    0.0000 C   0  0
    0.8630    4.7350    0.0000 C   0  0
    0.0380    4.7350    0.0000 C   0  0
   -0.3740    5.4500    0.0000 O   0  0
   -0.3740    4.0210    0.0000 N   0  0
    0.0380    3.3060    0.0000 C   0  0
   -0.3740    2.5920    0.0000 O   0  0
   -2.2230   -1.1140    0.0000 C   0  0
   -2.8910   -0.6290    0.0000 O   0  0
   -2.2230   -1.9390    0.0000 C   0  0
   -2.8910   -2.4240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 38  1  0
 12 13  1  0
 13 14  1  0
 13 36  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 27  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 34  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03447

> <Synonyms>
Uridylyl-2'-5'-Phospho-Adenosine

> <Origin>
Drug

> <PreferredName>
Uridylyl-2'-5'-Phospho-Adenosine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OC4C(O)C(CO)OC4N5C=CC(=O)NC5=O)C(O)C3O

> <MMDid>
37645

> <Molecular_Formula>
C19H24N7O12P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.12206

$$$$

  SciTegic01210910592D

 20 21  0  0  1  0            999 V2000
   -0.1680   -2.7030    0.0000 O   0  0
   -0.7200   -2.0900    0.0000 C   0  0
   -0.4650   -1.3050    0.0000 C   0  0
    0.3200   -1.0500    0.0000 O   0  0
    0.3200   -0.2250    0.0000 C   0  0
   -0.4650    0.0300    0.0000 C   0  0
   -0.9500   -0.6380    0.0000 C   0  0
   -1.7750   -0.6380    0.0000 O   0  0
   -2.1870    0.0770    0.0000 P   0  0
   -2.9020   -0.3360    0.0000 O   0  0
   -1.4730    0.4890    0.0000 O   0  0
   -2.6000    0.7910    0.0000 O   0  0
    0.9870    0.2600    0.0000 N   0  0
    1.7410   -0.0760    0.0000 C   0  0
    2.4080    0.4090    0.0000 C   0  0
    2.3220    1.2300    0.0000 C   0  0
    2.9900    1.7140    0.0000 O   0  0
    1.5680    1.5650    0.0000 N   0  0
    0.9010    1.0800    0.0000 C   0  0
    0.1470    1.4160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03448

> <Synonyms>
2'-Deoxyuridine 3'-Monophosphate

> <Origin>
Drug

> <PreferredName>
2'-Deoxyuridine 3'-Monophosphate

> <Canonical_Smiles>
OCC1OC(CC1OP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
37646

> <Molecular_Formula>
C9H13N2O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.040955

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
   -1.7290   -4.5820    0.0000 Cl  0  0
   -0.9220   -4.4110    0.0000 C   0  0
   -0.3700   -5.0240    0.0000 C   0  0
    0.4370   -4.8520    0.0000 C   0  0
    0.6920   -4.0680    0.0000 C   0  0
    0.1400   -3.4550    0.0000 C   0  0
    0.3950   -2.6700    0.0000 C   0  0
   -0.1580   -2.0570    0.0000 N   0  0
    0.0980   -1.2720    0.0000 C   0  0
   -0.4550   -0.6590    0.0000 C   0  0
   -0.2000    0.1260    0.0000 C   0  0
    0.6070    0.2970    0.0000 C   0  0
    0.8620    1.0820    0.0000 C   0  0
    0.3100    1.6950    0.0000 C   0  0
    0.5650    2.4790    0.0000 N   0  0
    0.0130    3.0920    0.0000 C   0  0
   -0.7940    2.9210    0.0000 N   0  0
    0.2680    3.8770    0.0000 C   0  0
    1.0530    4.1320    0.0000 S   0  0
    1.0530    4.9570    0.0000 C   0  0
    0.2680    5.2120    0.0000 C   0  0
   -0.2170    4.5440    0.0000 C   0  0
   -0.4970    1.5230    0.0000 C   0  0
   -0.7520    0.7390    0.0000 C   0  0
   -0.6670   -3.6260    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 25  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 24  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 22  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03449

> <Synonyms>
N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine

> <Origin>
Drug

> <PreferredName>
N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine

> <Canonical_Smiles>
Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1

> <MMDid>
37647

> <Molecular_Formula>
C20H20ClN3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.10664571

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
   -0.0160   -4.5450    0.0000 C   0  0
   -0.5680   -3.9320    0.0000 O   0  0
   -0.3130   -3.1480    0.0000 C   0  0
    0.4940   -2.9760    0.0000 O   0  0
   -0.8650   -2.5340    0.0000 C   0  0
   -0.6100   -1.7500    0.0000 C   0  0
    0.1970   -1.5780    0.0000 C   0  0
    0.4520   -0.7940    0.0000 N   0  0
   -0.1000   -0.1810    0.0000 C   0  0
   -0.9070   -0.3520    0.0000 S   0  0
   -1.1620   -1.1370    0.0000 C   0  0
    0.1550    0.6040    0.0000 C   0  0
   -0.3970    1.2170    0.0000 N   0  0
   -0.1420    2.0020    0.0000 C   0  0
    0.6650    2.1730    0.0000 O   0  0
   -0.6940    2.6150    0.0000 C   0  0
   -0.4390    3.3990    0.0000 C   0  0
    0.3460    3.6540    0.0000 S   0  0
    0.3460    4.4790    0.0000 C   0  0
   -0.4390    4.7340    0.0000 C   0  0
   -0.9240    4.0670    0.0000 C   0  0
    0.9620    0.7760    0.0000 C   0  0
    1.5140    0.1620    0.0000 O   0  0
    0.7490   -2.1920    0.0000 C   0  0
    0.1360   -2.7440    0.0000 O   0  0
    1.5560   -2.0200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  7 24  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 22  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03450

> <Synonyms>
Cephalothin Group

> <Origin>
Drug

> <PreferredName>
Cephalothin Group

> <Canonical_Smiles>
COC(=O)CC1=C(NC(SC1)C(NC(=O)Cc2cccs2)C=O)C(=O)O

> <MMDid>
37648

> <Molecular_Formula>
C16H18N2O6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.06063

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
    3.8800   -2.5330    0.0000 C   0  0
    3.0950   -2.7880    0.0000 C   0  0
    2.9240   -3.5950    0.0000 C   0  0
    2.7520   -4.4020    0.0000 O   0  0
    3.7300   -3.7660    0.0000 C   0  0
    3.9860   -4.5510    0.0000 C   0  0
    2.1170   -3.4230    0.0000 C   0  0
    1.8620   -2.6380    0.0000 C   0  0
    1.0550   -2.4670    0.0000 C   0  0
    0.8000   -1.6820    0.0000 O   0  0
   -0.0070   -1.5110    0.0000 C   0  0
   -0.5590   -2.1240    0.0000 C   0  0
   -0.2620   -0.7260    0.0000 C   0  0
    0.2230   -0.0590    0.0000 C   0  0
   -0.2620    0.6090    0.0000 C   0  0
   -1.0470    0.3540    0.0000 C   0  0
   -1.7610    0.7660    0.0000 C   0  0
   -2.4760    0.3540    0.0000 C   0  0
   -2.4760   -0.4710    0.0000 C   0  0
   -1.7610   -0.8840    0.0000 C   0  0
   -1.0470   -0.4710    0.0000 C   0  0
   -1.1060   -1.2940    0.0000 C   0  0
   -1.7610    1.5910    0.0000 C   0  0
   -1.0470    2.0040    0.0000 C   0  0
   -1.0470    2.8290    0.0000 C   0  0
   -0.3320    3.2410    0.0000 C   0  0
   -0.3320    4.0660    0.0000 C   0  0
    0.3820    4.4790    0.0000 O   0  0
   -1.0470    4.4790    0.0000 C   0  0
   -1.7610    4.0660    0.0000 C   0  0
   -2.4760    4.4790    0.0000 O   0  0
   -1.7610    3.2410    0.0000 C   0  0
   -2.4760    2.8290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 32  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03451

> <Synonyms>
1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3

> <Origin>
Drug

> <PreferredName>
1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3

> <Canonical_Smiles>
CCC(O)(CC)CCCOC(C)C1CCC2\C(=C/C=C\3/CC(O)CC(O)C3=C)\CCCC12C

> <MMDid>
37649

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210910592D

 12 11  0  0  1  0            999 V2000
   -1.6080   -0.9280    0.0000 C   0  0
   -0.8930   -0.5160    0.0000 Si  0  0
   -1.3060    0.1990    0.0000 C   0  0
   -0.4810   -1.2300    0.0000 C   0  0
   -0.1790   -0.1030    0.0000 C   0  0
    0.5360   -0.5160    0.0000 C   0  0
    1.2500   -0.1030    0.0000 C   0  0
    1.2500    0.7220    0.0000 O   0  0
    1.9650   -0.5160    0.0000 O   0  0
   -0.1790    0.7220    0.0000 C   0  0
    0.5360    1.1340    0.0000 O   0  0
   -0.8930    1.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03452

> <Synonyms>
3-Trimethylsilylsuccinic Acid

> <Origin>
Drug

> <PreferredName>
3-Trimethylsilylsuccinic Acid

> <Canonical_Smiles>
C[Si](C)(C)C(CC(=O)O)C(=O)O

> <MMDid>
37650

> <Molecular_Formula>
C7H14O4Si

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.066137

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
    0.8010    0.6380    0.0000 C   0  0
    0.0870    0.2250    0.0000 O   0  0
    0.0870   -0.6000    0.0000 C   0  0
    0.8010   -1.0120    0.0000 O   0  0
   -0.6280   -1.0120    0.0000 C   0  0
   -1.3420   -0.6000    0.0000 C   0  0
   -1.3420    0.2250    0.0000 C   0  0
   -0.6280    0.6380    0.0000 C   0  0
   -0.6280    1.4620    0.0000 C   0  0
   -1.3420    1.8750    0.0000 C   0  0
   -2.0570    1.4620    0.0000 C   0  0
   -2.0570    0.6380    0.0000 C   0  0
   -1.3420    2.7000    0.0000 C   0  0
   -1.3420    3.5250    0.0000 C   0  0
   -1.3420    4.3500    0.0000 C   0  0
   -0.6280    4.7620    0.0000 C   0  0
   -0.6280    5.5880    0.0000 C   0  0
   -1.3420    6.0000    0.0000 C   0  0
   -2.0570    5.5880    0.0000 C   0  0
   -2.0570    4.7620    0.0000 C   0  0
   -0.6280   -1.8380    0.0000 N   0  0
    0.0870   -2.2500    0.0000 C   0  0
    0.8010   -1.8380    0.0000 O   0  0
    0.0870   -3.0750    0.0000 C   0  0
    0.8010   -3.4880    0.0000 C   0  0
    0.8010   -4.3120    0.0000 C   0  0
    1.5160   -4.7250    0.0000 C   0  0
    2.2300   -4.3120    0.0000 C   0  0
    2.2300   -3.4880    0.0000 N   0  0
    1.5160   -3.0750    0.0000 C   0  0
    2.9440   -3.0750    0.0000 C   0  0
    2.9440   -2.2500    0.0000 N   0  0
    3.6590   -3.4880    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03453

> <Synonyms>
(R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester

> <Origin>
Drug

> <PreferredName>
(R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester

> <Canonical_Smiles>
COC(=O)C(Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)CC3CCCN(C3)C(=N)N

> <MMDid>
37651

> <Molecular_Formula>
C26H30N4O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.231791

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   -1.1250   -0.6840    0.0000 O   0  0
   -0.3180   -0.8560    0.0000 C   0  0
   -0.0630   -1.6400    0.0000 O   0  0
    0.2340   -0.2420    0.0000 C   0  0
    1.0410   -0.4140    0.0000 N   0  0
    1.2960   -1.1990    0.0000 O   0  0
    2.1030   -1.3700    0.0000 C   0  0
    2.3580   -2.1550    0.0000 C   0  0
    3.1650   -2.3260    0.0000 S   0  0
   -0.0200    0.5420    0.0000 C   0  0
    0.4640    1.2100    0.0000 C   0  0
   -0.0200    1.8770    0.0000 N   0  0
   -0.8050    1.6220    0.0000 C   0  0
   -1.5200    2.0350    0.0000 C   0  0
   -2.2340    1.6220    0.0000 C   0  0
   -2.2340    0.7970    0.0000 C   0  0
   -1.5200    0.3850    0.0000 C   0  0
   -0.8050    0.7970    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03455

> <Synonyms>
(1h-Indol-3-Yl)-(2-Mercapto-Ethoxyimino)-Acetic Acid

> <Origin>
Drug

> <PreferredName>
(1h-Indol-3-Yl)-(2-Mercapto-Ethoxyimino)-Acetic Acid

> <Canonical_Smiles>
OC(=O)C(NOCCS)c1c[nH]c2ccccc12

> <MMDid>
37652

> <Molecular_Formula>
C12H14N2O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.072514

$$$$

  SciTegic01210910592D

 26 27  0  0  1  0            999 V2000
   -1.3960    1.3790    0.0000 C   0  0
   -1.6510    0.5940    0.0000 C   0  0
   -2.4580    0.4230    0.0000 C   0  0
   -1.0980   -0.0190    0.0000 C   0  0
   -0.2920    0.1530    0.0000 C   0  0
    0.2600   -0.4600    0.0000 N   0  0
    0.0060   -1.2450    0.0000 C   0  0
   -0.8010   -1.4160    0.0000 O   0  0
    0.5580   -1.8580    0.0000 O   0  0
    0.3030   -2.6430    0.0000 C   0  0
    0.8550   -3.2560    0.0000 C   0  0
    0.6000   -4.0400    0.0000 C   0  0
    1.1520   -4.6530    0.0000 C   0  0
    1.9590   -4.4820    0.0000 C   0  0
    2.2140   -3.6970    0.0000 C   0  0
    1.6620   -3.0840    0.0000 C   0  0
   -0.0370    0.9380    0.0000 C   0  0
    0.7700    1.1090    0.0000 O   0  0
   -0.5890    1.5510    0.0000 N   0  0
   -0.3340    2.3350    0.0000 C   0  0
    0.4510    2.5900    0.0000 C   0  0
    0.4510    3.4150    0.0000 C   0  0
   -0.3340    3.6700    0.0000 N   0  0
   -0.8190    3.0030    0.0000 C   0  0
   -0.5890    4.4550    0.0000 C   0  0
   -0.8440    5.2390    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03456

> <Synonyms>
N2-[(Benzyloxy)Carbonyl]-N1-[(3s)-1-Cyanopyrrolidin-3-Yl]-L-Leucinamide

> <Origin>
Drug

> <PreferredName>
N2-[(Benzyloxy)Carbonyl]-N1-[(3s)-1-Cyanopyrrolidin-3-Yl]-L-Leucinamide

> <Canonical_Smiles>
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC2CCN(C2)C#N

> <MMDid>
37653

> <Molecular_Formula>
C19H26N4O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.200491

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    5.9400    0.5360    0.0000 O   0  0
    4.6840    2.7980    0.0000 O   0  0
    3.4020    1.0400    0.0000 O   0  0
   11.9210    2.6560    0.0000 O   0  0
   11.2140    1.0750    0.0000 O   0  0
    4.6780   -0.7220    0.0000 N   0  0
    7.6650    1.7140    0.0000 N   0  0
    4.6780   -2.3310    0.0000 N   0  0
    2.8660   -0.5270    0.0000 N   0  0
   10.0950    3.4730    0.0000 N   0  0
    2.0000   -2.0270    0.0000 N   0  0
    2.8660   -3.5270    0.0000 N   0  0
    5.9420    1.5360    0.0000 C   0  0  1  0  0  0
    4.9920    1.8470    0.0000 C   0  0  2  0  0  0
    4.4020    1.0390    0.0000 C   0  0  2  0  0  0
    4.9890    0.2290    0.0000 C   0  0  1  0  0  0
    6.7520    2.1220    0.0000 C   0  0
    8.4750    2.3000    0.0000 C   0  0
    3.7320   -1.0270    0.0000 C   0  0
    5.2620   -1.5270    0.0000 C   0  0
    9.3880    1.8920    0.0000 C   0  0
    7.7680    0.7190    0.0000 C   0  0
    3.7320   -2.0270    0.0000 C   0  0
   10.1980    2.4780    0.0000 C   0  0  1  0  0  0
    2.8660   -2.5270    0.0000 C   0  0
   11.1110    2.0700    0.0000 C   0  0
    2.0000   -1.0270    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
 14  2  1  6
 15  3  1  6
  4 26  1  0
  5 26  2  0
 16  6  1  1
  6 19  1  0
  6 20  1  0
  7 17  1  0
  7 18  1  0
  7 22  1  0
  8 20  2  0
  8 23  1  0
  9 19  2  0
  9 27  1  0
 24 10  1  6
 11 25  1  0
 11 27  2  0
 12 25  1  0
 13 14  1  0
 13 17  1  1
 14 15  1  0
 15 16  1  0
 18 21  1  0
 19 23  1  0
 21 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03458

> <Synonyms>
N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid

> <Origin>
Drug

> <PreferredName>
N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid

> <Canonical_Smiles>
CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
37654

> <Molecular_Formula>
C15H23N7O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.176068

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
    2.0810    0.9000    0.0000 O   0  0
    2.1990    0.0830    0.0000 C   0  0
    2.9650   -0.2230    0.0000 O   0  0
    1.5510   -0.4270    0.0000 C   0  0
    0.7840   -0.1210    0.0000 C   0  0
    0.1360   -0.6320    0.0000 N   0  0
   -0.6300   -0.3250    0.0000 C   0  0
   -0.7480    0.4910    0.0000 O   0  0
   -1.2780   -0.8360    0.0000 C   0  0
   -2.0440   -0.5300    0.0000 P   0  0
   -2.3500   -1.2960    0.0000 O   0  0
   -1.7380    0.2370    0.0000 O   0  0
   -2.8100   -0.2230    0.0000 O   0  0
    0.6670    0.6950    0.0000 C   0  0
   -0.0990    1.0020    0.0000 O   0  0
    1.3150    1.2060    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03459

> <Synonyms>
N-(Phosphonacetyl)-L-Aspartic Acid

> <Origin>
Drug

> <PreferredName>
N-(Phosphonacetyl)-L-Aspartic Acid

> <Canonical_Smiles>
OC(=O)CC(NC(=O)CP(=O)(O)O)C(=O)O

> <MMDid>
37655

> <Molecular_Formula>
C6H10NO8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.014406

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   -1.7480    1.2450    0.0000 C   0  0
   -1.0310    1.6510    0.0000 C   0  0
   -0.3190    1.2340    0.0000 C   0  0
   -0.3260    0.4090    0.0000 C   0  0
    0.3850   -0.0100    0.0000 C   0  0
    0.3780   -0.8340    0.0000 C   0  0
    1.0890   -1.2520    0.0000 C   0  0
    1.8070   -0.8460    0.0000 C   0  0
    1.0820   -2.0770    0.0000 C   0  0
    1.7940   -2.4910    0.0000 C   0  0
    1.7740   -3.3140    0.0000 C   0  0
    2.5040   -3.6940    0.0000 C   0  0
    3.2370   -3.3220    0.0000 C   0  0
    2.3560   -4.4940    0.0000 C   0  0
    2.9470   -5.0640    0.0000 C   0  0
    3.2710   -5.8210    0.0000 C   0  0
    2.5460   -6.2320    0.0000 O   0  0
    3.2710   -6.6550    0.0000 C   0  0
    3.0070   -7.4270    0.0000 C   0  0
    3.9970   -7.0340    0.0000 C   0  0
    4.7010   -6.6290    0.0000 C   0  0
    5.3630   -7.0840    0.0000 O   0  0
    4.6940   -5.8170    0.0000 C   0  0
    3.9900   -5.3930    0.0000 C   0  0
    3.7060   -4.5780    0.0000 C   0  0
    4.5570   -4.7610    0.0000 C   0  0
   -1.0180    2.4740    0.0000 C   0  0
   -1.7360    2.8740    0.0000 C   0  0
   -1.7000    3.7010    0.0000 C   0  0
   -2.4420    4.0680    0.0000 C   0  0
   -3.1470    3.6160    0.0000 C   0  0
   -2.1380    4.8360    0.0000 C   0  0
   -2.7710    5.2260    0.0000 C   0  0
   -3.1650    5.8950    0.0000 C   0  0
   -2.8240    6.7210    0.0000 O   0  0
   -3.6730    6.4960    0.0000 C   0  0
   -3.8290    7.3170    0.0000 C   0  0
   -4.4740    6.2760    0.0000 C   0  0
   -4.5660    5.2700    0.0000 C   0  0
   -5.3590    5.4110    0.0000 O   0  0
   -3.4640    4.9640    0.0000 C   0  0
   -4.0060    4.9730    0.0000 C   0  0
   -4.4390    4.4030    0.0000 C   0  0
   -4.2800    5.7680    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 42  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03460

> <Synonyms>
Violaxanthin

> <Origin>
Drug

> <PreferredName>
Violaxanthin

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C)\C=C\C=C(/C)\C=C\C34OC3(C)CC(O)CC4(C)C

> <MMDid>
37656

> <Molecular_Formula>
C40H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.41786

$$$$

  SciTegic01210910592D

 48 52  0  0  1  0            999 V2000
    6.5860    1.3660    0.0000 N   0  0
    6.0120    1.9570    0.0000 C   0  0
    6.2360    2.7510    0.0000 O   0  0
    5.2120    1.7560    0.0000 C   0  0
    4.6370    2.3480    0.0000 C   0  0
    3.8370    2.1460    0.0000 C   0  0
    3.6120    1.3520    0.0000 C   0  0
    4.1870    0.7620    0.0000 N   0  3
    4.9870    0.9630    0.0000 C   0  0
    3.9690   -0.0300    0.0000 C   0  0
    3.1940   -0.3130    0.0000 O   0  0
    3.2260   -1.1370    0.0000 C   0  0
    2.6350   -1.7060    0.0000 C   0  0
    1.9020   -1.3480    0.0000 O   0  0
    1.2390   -1.8710    0.0000 P   0  0
    1.7120   -2.5670    0.0000 O   0  0
    0.9320   -1.0910    0.0000 O   0  5
    0.5080   -2.2980    0.0000 O   0  0
   -0.3070   -2.0980    0.0000 P   0  0
   -0.5780   -2.8900    0.0000 O   0  0
   -0.0860   -1.2900    0.0000 O   0  0
   -1.0960   -1.8030    0.0000 O   0  0
   -1.1220   -0.9780    0.0000 C   0  0
   -1.8560   -0.6260    0.0000 C   0  0
   -2.0720    0.1680    0.0000 O   0  0
   -2.8970    0.2180    0.0000 C   0  0
   -3.1890   -0.5750    0.0000 C   0  0
   -3.9470   -0.9820    0.0000 O   0  0
   -4.7080   -0.5880    0.0000 P   0  0
   -5.1710   -1.2790    0.0000 O   0  0
   -4.1260   -0.0060    0.0000 O   0  0
   -5.4430   -0.1760    0.0000 O   0  0
   -2.5420   -1.0750    0.0000 C   0  0
   -2.6560   -1.8760    0.0000 O   0  0
   -3.0860    1.0730    0.0000 N   0  0
   -2.6120    1.7540    0.0000 C   0  0
   -3.1060    2.4260    0.0000 N   0  0
   -3.8740    2.1670    0.0000 C   0  0
   -4.5720    2.6000    0.0000 C   0  0
   -4.5310    1.8130    0.0000 N   0  0
   -5.3130    2.1880    0.0000 N   0  0
   -5.3300    1.3630    0.0000 C   0  0
   -4.6230    0.9350    0.0000 N   0  0
   -3.8740    1.3290    0.0000 C   0  0
    4.0180   -1.3630    0.0000 C   0  0
    4.2960   -2.1380    0.0000 O   0  0
    4.4780   -0.6790    0.0000 C   0  0
    5.3030   -0.6510    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 47  1  0
 11 12  1  0
 12 13  1  0
 12 45  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 27 33  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 33 34  1  0
 35 36  1  0
 35 44  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 44  2  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03461

> <Synonyms>
2'-Monophosphoadenosine 5'-Diphosphoribose

> <Origin>
Drug

> <PreferredName>
2'-Monophosphoadenosine 5'-Diphosphoribose

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
37657

> <Molecular_Formula>
C21H28N7O17P3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.075459

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
   -1.8750   -3.1060    0.0000 N   0  0
   -1.8750   -2.2810    0.0000 C   0  0
   -2.5890   -1.8680    0.0000 N   0  0
   -2.5890   -1.0440    0.0000 C   0  0
   -1.8750   -0.6310    0.0000 N   0  0
   -1.1600   -1.0440    0.0000 C   0  0
   -1.1600   -1.8680    0.0000 C   0  0
   -0.3760   -2.1230    0.0000 N   0  0
    0.1090   -1.4560    0.0000 N   0  0
   -0.3760   -0.7880    0.0000 C   0  0
   -0.1210   -0.0040    0.0000 C   0  0
    0.6640    0.2510    0.0000 O   0  0
    0.6640    1.0760    0.0000 C   0  0
    1.3310    1.5610    0.0000 C   0  0
    2.0850    1.2250    0.0000 O   0  0
    2.7520    1.7100    0.0000 P   0  0
    2.2670    2.3780    0.0000 O   0  0
    3.2370    1.0430    0.0000 O   0  0
    3.4200    2.1950    0.0000 O   0  0
   -0.1210    1.3310    0.0000 C   0  0
   -0.3760    2.1160    0.0000 O   0  0
   -0.6060    0.6640    0.0000 C   0  0
   -1.4310    0.6640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03464

> <Synonyms>
Formycin-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
Formycin-5'-Monophosphate

> <Canonical_Smiles>
Nc1nc[nH]c2c(nnc12)C3OC(COP(=O)(O)O)C(O)C3O

> <MMDid>
37658

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 29 32  0  0  1  0            999 V2000
    6.3920   -1.8460    0.0000 O   0  0
   12.5320    0.6580    0.0000 O   0  0
   11.6660    2.1580    0.0000 O   0  0
    2.8660   -0.8220    0.0000 C   0  0
    2.8660    1.1780    0.0000 C   0  0
    2.0000   -0.3220    0.0000 C   0  0
    2.0000    0.6780    0.0000 C   0  0
    3.7320   -0.3220    0.0000 C   0  0
    3.7320    0.6780    0.0000 C   0  0
    2.3660   -1.6880    0.0000 C   0  0
    3.3660   -1.6880    0.0000 C   0  0
    2.3660    2.0440    0.0000 C   0  0
    3.3660    2.0440    0.0000 C   0  0
    4.6260   -0.8560    0.0000 C   0  0
    4.6260    1.2130    0.0000 C   0  0
    5.5320   -0.3430    0.0000 C   0  0
    5.5320    0.6990    0.0000 C   0  0
    6.3960   -0.8460    0.0000 C   0  0  2  0  0  0
    7.2640   -0.3490    0.0000 C   0  0
    8.1280   -0.8530    0.0000 C   0  0
    7.2680    0.6510    0.0000 C   0  0
    8.9960   -0.3560    0.0000 C   0  0
    9.0000    0.6440    0.0000 C   0  0
    8.1360    1.1470    0.0000 C   0  0
    9.8880   -0.8940    0.0000 C   0  0
    9.8960    1.1750    0.0000 C   0  0
   10.8000    0.6580    0.0000 C   0  0
   10.7960   -0.3840    0.0000 C   0  0
   11.6660    1.1580    0.0000 C   0  0
 18  1  1  6
  2 29  1  0
  3 29  2  0
  4  6  1  0
  4  8  1  0
  4 10  1  0
  4 11  1  0
  5  7  1  0
  5  9  1  0
  5 12  1  0
  5 13  1  0
  6  7  1  0
  8  9  2  0
  8 14  1  0
  9 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 24  2  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 23 26  1  0
 25 28  2  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03466

> <Synonyms>
BMS184394

> <Origin>
Drug

> <PreferredName>
BMS184394

> <Canonical_Smiles>
CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)c3ccc4cc(ccc4c3)C(=O)O

> <MMDid>
37659

> <Molecular_Formula>
C26H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.203845

$$$$

  SciTegic01210910592D

 14 15  0  0  0  0            999 V2000
    1.8920    0.1550    0.0000 N   0  0
    1.4800   -0.5600    0.0000 S   0  0
    1.0680   -1.2740    0.0000 O   0  0
    2.1940   -0.9720    0.0000 O   0  0
    0.7660   -0.1470    0.0000 C   0  0
    0.7660    0.6780    0.0000 C   0  0
    0.0510    1.0900    0.0000 C   0  0
   -0.6630    0.6780    0.0000 C   0  0
   -1.3780    1.0900    0.0000 C   0  0
   -2.0920    0.6780    0.0000 C   0  0
   -2.0920   -0.1470    0.0000 N   0  0
   -1.3780   -0.5600    0.0000 C   0  0
   -0.6630   -0.1470    0.0000 C   0  0
    0.0510   -0.5600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 14  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03468

> <Synonyms>
1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide

> <Origin>
Drug

> <PreferredName>
1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc2CCNCc2c1

> <MMDid>
37660

> <Molecular_Formula>
C9H12N2O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.061949

$$$$

  SciTegic01210910592D

 49 56  0  0  1  0            999 V2000
    2.8320    0.4440    0.0000 C   0  0
    2.1210    0.9240    0.0000 C   0  0
    1.5820    1.5730    0.0000 C   0  0
    2.2100    2.0420    0.0000 C   0  0
    1.6570    2.6490    0.0000 C   0  0
    2.1540    3.2900    0.0000 C   0  0
    2.9700    3.2260    0.0000 O   0  0
    1.7500    4.0030    0.0000 O   0  0
    0.8020    1.2710    0.0000 C   0  0
    0.1570    1.6920    0.0000 C   0  0
   -0.5480    1.3610    0.0000 C   0  0
   -0.6640    0.5210    0.0000 N   0  0
   -1.5060    0.4870    0.0000 C   0  0
   -1.8900   -0.2110    0.0000 C   0  0
   -1.5400   -0.8950    0.0000 C   0  0
   -0.7140   -0.9340    0.0000 N   0  3
   -0.5940   -1.7550    0.0000 C   0  0
    0.0680   -2.0640    0.0000 C   0  0
    0.7080   -1.6150    0.0000 C   0  0
    0.6310   -0.7710    0.0000 N   0  3
    1.7130   -0.8900    0.0000 C   0  0
    1.9810   -0.2210    0.0000 C   0  0
    1.6630    0.3370    0.0000 C   0  0
    0.8020    0.4800    0.0000 N   0  0
    0.0300   -0.1810    0.0000 Fe  0  0
    1.4120   -0.5400    0.0000 C   0  0
    2.3680   -0.7370    0.0000 O   0  0
    1.4380   -1.7090    0.0000 C   0  0
    2.2140   -1.7680    0.0000 C   0  0
    0.9900   -2.4960    0.0000 C   0  0
    1.6940   -2.9150    0.0000 C   0  0
    2.4630   -2.6450    0.0000 O   0  0
    1.5250   -3.7180    0.0000 O   0  0
   -1.2290   -2.2110    0.0000 C   0  0
   -0.8240   -2.9720    0.0000 O   0  0
   -1.8870   -1.7070    0.0000 C   0  0
   -1.9110   -2.5420    0.0000 C   0  0
   -2.6990   -2.0190    0.0000 C   0  0
   -2.7270   -2.8760    0.0000 C   0  0
   -2.2430   -3.5720    0.0000 O   0  0
   -3.4970   -3.1360    0.0000 O   0  0
   -1.8490    1.2340    0.0000 C   0  0
   -2.6300    1.5440    0.0000 C   0  0
   -1.2380    1.7830    0.0000 C   0  0
   -1.3180    2.6330    0.0000 C   0  0
   -2.0390    3.0680    0.0000 C   0  0
   -2.1120    3.9010    0.0000 C   0  0
   -1.4230    4.3620    0.0000 O   0  0
   -2.8520    4.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 23  2  0
  3  4  1  0
  3  9  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 24  1  0
 10 11  2  0
 11 12  1  0
 11 44  1  0
 12 13  1  0
 12 25  1  0
 13 14  2  0
 13 42  1  0
 14 15  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 25  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 20  2  0
 19 28  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
M  CHG  2  16   1  20   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03469

> <Synonyms>
Heme D

> <Origin>
Drug

> <PreferredName>
Heme D

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(=O)C(C)(CC(=O)O)C6=[N+]5[Fe]7(N2C1=CC8=[N+]7C(=C6)C(=O)C8(C)CC(=O)O)n34

> <MMDid>
37661

> <Molecular_Formula>
C34H32FeN4O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
710.1525588

$$$$

  SciTegic01210910592D

 29 30  0  0  1  0            999 V2000
   -3.0300    0.1560    0.0000 O   0  0
   -3.0300    0.9820    0.0000 C   0  0
   -3.7450    1.3940    0.0000 O   0  0
   -2.3160    1.3940    0.0000 C   0  0
   -1.6010    0.9820    0.0000 C   0  0
   -0.8870    1.3940    0.0000 C   0  0
   -0.8870    2.2190    0.0000 C   0  0
   -1.6010    2.6320    0.0000 C   0  0
   -1.6010    3.4560    0.0000 C   0  0
   -0.8870    3.8690    0.0000 C   0  0
   -0.8870    4.6940    0.0000 C   0  0
   -1.6010    5.1060    0.0000 C   0  0
   -2.3160    4.6940    0.0000 C   0  0
   -2.3160    3.8690    0.0000 C   0  0
   -0.1720    0.9820    0.0000 N   0  0
   -0.1720    0.1560    0.0000 C   0  0
   -0.8870   -0.2560    0.0000 O   0  0
    0.5420   -0.2560    0.0000 C   0  0
    0.5420   -1.0810    0.0000 C   0  0
    1.2560   -1.4940    0.0000 C   0  0
    1.2560   -2.3180    0.0000 C   0  0
    1.9710   -2.7310    0.0000 C   0  0
    1.9710   -3.5560    0.0000 C   0  0
    2.6850   -3.9680    0.0000 C   0  0
    2.6850   -4.7940    0.0000 C   0  0
    3.4000   -5.2060    0.0000 C   0  0
    4.1140   -4.7940    0.0000 C   0  0
    4.1140   -3.9680    0.0000 C   0  0
    3.4000   -3.5560    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03471

> <Synonyms>
6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid

> <Origin>
Drug

> <PreferredName>
6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid

> <Canonical_Smiles>
OC(=O)CCC(CCc1ccccc1)NC(=O)CCCCCCc2ccccc2

> <MMDid>
37662

> <Molecular_Formula>
C25H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.246044

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
   -2.2050   -0.4480    0.0000 O   0  0
   -2.9190   -0.0350    0.0000 C   0  0
   -2.9190    0.7900    0.0000 C   0  0
   -2.2050    1.2020    0.0000 O   0  0
   -2.2050    2.0270    0.0000 C   0  0
   -1.4900    2.4400    0.0000 O   0  0
   -0.7760    2.0270    0.0000 C   0  0
   -0.7760    1.2020    0.0000 C   0  0
   -1.4900    0.7900    0.0000 O   0  0
   -0.0610    0.7900    0.0000 C   0  0
   -0.0610   -0.0350    0.0000 O   0  0
    0.6530    1.2020    0.0000 C   0  0
    1.3680    0.7900    0.0000 O   0  0
    1.3680   -0.0350    0.0000 C   0  0
    2.0820   -0.4480    0.0000 C   0  0
    2.0820   -1.2730    0.0000 C   0  0
    2.7970   -1.6850    0.0000 C   0  0
    2.7970   -2.5100    0.0000 C   0  0
    3.5110   -2.9230    0.0000 C   0  0
    3.5110   -3.7480    0.0000 C   0  0
    2.7970   -4.1600    0.0000 C   0  0
    2.7970   -4.9850    0.0000 C   0  0
    3.5110   -5.3980    0.0000 C   0  0
    4.2260   -4.9850    0.0000 C   0  0
    4.2260   -4.1600    0.0000 C   0  0
    0.6530    2.0270    0.0000 O   0  0
   -0.0610    2.4400    0.0000 C   0  0
   -0.0610    3.2650    0.0000 C   0  0
    0.6530    3.6770    0.0000 O   0  0
   -2.9190    2.4400    0.0000 C   0  0
   -2.9190    3.2650    0.0000 O   0  0
   -3.6340    2.0270    0.0000 C   0  0
   -4.3480    2.4400    0.0000 O   0  0
   -3.6340    1.2020    0.0000 C   0  0
   -4.3480    0.7900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 34  1  0
  4  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  7  8  1  0
  7 27  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 26  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03472

> <Synonyms>
Cyclohexyl-Hexyl-Beta-D-Maltoside

> <Origin>
Drug

> <PreferredName>
Cyclohexyl-Hexyl-Beta-D-Maltoside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(OCCCCCCC3CCCCC3)OC2CO)C(O)C(O)C1O

> <MMDid>
37663

> <Molecular_Formula>
C24H44O11

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.288365

$$$$

  SciTegic01210910592D

 40 43  0  0  0  0            999 V2000
    2.7150   -3.2790    0.0000 N   0  0
    2.7150   -2.4540    0.0000 C   0  0
    3.4300   -2.0420    0.0000 N   0  0
    3.4300   -1.2170    0.0000 C   0  0
    4.1440   -0.8040    0.0000 N   0  0
    2.7150   -0.8040    0.0000 N   0  0
    2.0010   -1.2170    0.0000 C   0  0
    1.2860   -0.8040    0.0000 N   0  0
    1.2860    0.0210    0.0000 C   0  0
    2.0010    0.4330    0.0000 C   0  0
    2.0010    1.2580    0.0000 C   0  0
    1.2860    1.6710    0.0000 C   0  0
    0.5720    1.2580    0.0000 C   0  0
   -0.1430    1.6710    0.0000 C   0  0
   -0.8570    1.2580    0.0000 C   0  0
   -0.8570    0.4330    0.0000 C   0  0
   -1.5720    0.0210    0.0000 N   0  0
   -2.2860    0.4330    0.0000 N   0  0
   -3.0010    0.0210    0.0000 C   0  0
   -3.7150    0.4330    0.0000 C   0  0
   -4.4300    0.0210    0.0000 C   0  0
   -4.4300   -0.8040    0.0000 C   0  0
   -3.7150   -1.2170    0.0000 C   0  0
   -3.0010   -0.8040    0.0000 C   0  0
   -2.2860   -1.2170    0.0000 S   0  0
   -1.8740   -0.5020    0.0000 O   0  0
   -2.6990   -1.9310    0.0000 O   0  0
   -1.5720   -1.6290    0.0000 O   0  0
   -0.1430    0.0210    0.0000 C   0  0
   -0.1430   -0.8040    0.0000 O   0  0
    0.5720    0.4330    0.0000 C   0  0
   -1.5720    1.6710    0.0000 S   0  0
   -1.9840    0.9560    0.0000 O   0  0
   -1.1590    2.3850    0.0000 O   0  0
   -2.2860    2.0830    0.0000 O   0  0
    2.7150    1.6710    0.0000 S   0  0
    2.3020    2.3850    0.0000 O   0  0
    3.1280    0.9560    0.0000 O   0  0
    3.4300    2.0830    0.0000 O   0  0
    2.0010   -2.0420    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 40  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7 40  1  0
  8  9  1  0
  9 10  1  0
  9 31  2  0
 10 11  2  0
 11 12  1  0
 11 36  1  0
 12 13  2  0
 13 14  1  0
 13 31  1  0
 14 15  2  0
 15 16  1  0
 15 32  1  0
 16 17  1  0
 16 29  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03474

> <Synonyms>
Reactive Red 1 Dye

> <Origin>
Drug

> <PreferredName>
Reactive Red 1 Dye

> <Canonical_Smiles>
Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4S(=O)(=O)O)c(O)c23)S(=O)(=O)O)S(=O)(=O)O)n1

> <MMDid>
37664

> <Molecular_Formula>
C19H16N8O10S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.015155

$$$$

  SciTegic01210910592D

 25 26  0  0  0  0            999 V2000
   -2.4160   -0.8280    0.0000 C   0  0
   -1.6090   -0.6560    0.0000 C   0  0
   -1.3540    0.1280    0.0000 C   0  0
   -1.9060    0.7420    0.0000 C   0  0
   -2.7130    0.5700    0.0000 C   0  0
   -0.5470    0.3000    0.0000 N   0  0
    0.0050   -0.3130    0.0000 C   0  0
   -0.2500   -1.0980    0.0000 C   0  0
    0.3020   -1.7110    0.0000 C   0  0
    1.1090   -1.5390    0.0000 C   0  0
    1.3640   -0.7550    0.0000 C   0  0
    0.8120   -0.1420    0.0000 C   0  0
    1.0670    0.6430    0.0000 N   0  0
    1.8510    0.8980    0.0000 C   0  0
    2.5190    0.4130    0.0000 O   0  0
    1.8510    1.7230    0.0000 C   0  0
    1.0670    1.9780    0.0000 C   0  0
    0.5820    1.3100    0.0000 C   0  0
   -0.2060    1.0670    0.0000 C   0  0
   -0.8120    1.6270    0.0000 O   0  0
   -0.2060    1.5540    0.0000 C   0  0
   -0.3900    2.3590    0.0000 O   0  0
    0.0470   -2.4960    0.0000 C   0  0
    0.5990   -3.1090    0.0000 O   0  0
   -0.7600   -2.6670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 23  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03475

> <Synonyms>
1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One

> <Origin>
Drug

> <PreferredName>
1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One

> <Canonical_Smiles>
CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O

> <MMDid>
37665

> <Molecular_Formula>
C18H26N2O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.184173

$$$$

  SciTegic01210910592D

 22 25  0  0  1  0            999 V2000
    3.3660   -1.6640    0.0000 N   0  0
    3.3660   -0.8390    0.0000 C   0  0
    4.0810   -0.4260    0.0000 N   0  0
    2.6520   -0.4260    0.0000 C   0  0
    2.6520    0.3990    0.0000 C   0  0
    1.9380    0.8110    0.0000 C   0  0
    1.2230    0.3990    0.0000 C   0  0
    0.5090    0.8110    0.0000 C   0  0
   -0.2060    0.3990    0.0000 C   0  0
   -0.2060   -0.4260    0.0000 C   0  0
    0.5090   -0.8390    0.0000 C   0  0
    1.2230   -0.4260    0.0000 C   0  0
    1.9380   -0.8390    0.0000 C   0  0
   -0.9200    0.8110    0.0000 C   0  0
   -1.3330    1.5260    0.0000 C   0  0
   -1.7450    0.8110    0.0000 C   0  0
   -2.4600    0.3990    0.0000 C   0  0
   -3.1740    0.8110    0.0000 C   0  0
   -3.8890    0.3990    0.0000 C   0  0
   -3.8890   -0.4260    0.0000 C   0  0
   -3.1740   -0.8390    0.0000 C   0  0
   -2.4600   -0.4260    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03476

> <Synonyms>
Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine

> <Origin>
Drug

> <PreferredName>
Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine

> <Canonical_Smiles>
NC(=N)c1ccc2cc(ccc2c1)C3CC3c4ccccc4

> <MMDid>
37666

> <Molecular_Formula>
C20H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.146998

$$$$

  SciTegic01210910592D

 26 28  0  0  0  0            999 V2000
    0.3970   -3.0860    0.0000 N   0  0
   -0.3880   -2.8310    0.0000 S   0  0
   -1.1720   -2.5760    0.0000 O   0  0
   -0.6430   -3.6150    0.0000 O   0  0
   -0.1330   -2.0460    0.0000 C   0  0
    0.6740   -1.8750    0.0000 C   0  0
    0.9290   -1.0900    0.0000 C   0  0
    0.3770   -0.4770    0.0000 C   0  0
   -0.4300   -0.6480    0.0000 C   0  0
   -0.6850   -1.4330    0.0000 C   0  0
    0.6320    0.3080    0.0000 N   0  0
    1.4160    0.5630    0.0000 N   0  0
    1.4160    1.3880    0.0000 C   0  0
    0.6320    1.6430    0.0000 C   0  0
    0.1470    0.9750    0.0000 C   0  0
   -0.6780    0.9750    0.0000 C   0  0
   -1.0910    1.6900    0.0000 C   0  0
   -1.9160    1.6900    0.0000 C   0  0
   -2.3280    0.9750    0.0000 C   0  0
   -3.1530    0.9750    0.0000 Br  0  0
   -1.9160    0.2610    0.0000 C   0  0
   -1.0910    0.2610    0.0000 C   0  0
    2.0840    1.8730    0.0000 C   0  0
    1.5990    2.5400    0.0000 F   0  0
    2.5690    1.2050    0.0000 F   0  0
    2.7510    2.3580    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 15  1  0
 12 13  2  0
 13 14  1  0
 13 23  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03477

> <Synonyms>
1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

> <Origin>
Drug

> <PreferredName>
1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F

> <MMDid>
37667

> <Molecular_Formula>
C16H11BrF3N3O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.9707452

$$$$

  SciTegic01210910592D

 39 42  0  0  1  0            999 V2000
    5.0330   -2.8940    0.0000 C   0  0
    5.5850   -2.2800    0.0000 C   0  0
    6.3920   -2.4520    0.0000 O   0  0
    5.3300   -1.4960    0.0000 O   0  0
    4.5230   -1.3240    0.0000 C   0  0
    4.1870   -0.5710    0.0000 C   0  0
    4.6000    0.1440    0.0000 O   0  0
    3.3670   -0.6570    0.0000 O   0  0
    3.1950   -1.4640    0.0000 C   0  0
    2.4420   -1.7990    0.0000 C   0  0
    1.7740   -1.3140    0.0000 O   0  0
    1.0210   -1.6500    0.0000 P   0  0
    1.3560   -2.4040    0.0000 O   0  0
    0.6850   -0.8960    0.0000 O   0  0
    0.2670   -1.9860    0.0000 O   0  0
   -0.4000   -1.5010    0.0000 P   0  0
   -0.8850   -2.1680    0.0000 O   0  0
    0.0840   -0.8330    0.0000 O   0  0
   -1.0680   -1.0160    0.0000 O   0  0
   -0.9820   -0.1950    0.0000 C   0  0
   -1.6490    0.2900    0.0000 C   0  0
   -1.6490    1.1150    0.0000 O   0  0
   -2.4340    1.3700    0.0000 C   0  0
   -2.9190    0.7020    0.0000 C   0  0
   -3.7440    0.7020    0.0000 O   0  0
   -2.4340    0.0350    0.0000 C   0  0
   -2.6890   -0.7500    0.0000 O   0  0
   -2.6890    2.1540    0.0000 N   0  0
   -2.2040    2.8220    0.0000 C   0  0
   -2.6890    3.4890    0.0000 N   0  0
   -3.4730    3.2340    0.0000 C   0  0
   -4.1880    3.6470    0.0000 C   0  0
   -4.1880    4.4720    0.0000 N   0  0
   -4.9020    3.2340    0.0000 N   0  0
   -4.9020    2.4090    0.0000 C   0  0
   -4.1880    1.9970    0.0000 N   0  0
   -3.4730    2.4090    0.0000 C   0  0
    3.9100   -1.8760    0.0000 C   0  0
    3.9960   -2.6970    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 38  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 38  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 29  1  0
 28 37  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 37  2  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03478

> <Synonyms>
2'-O-Acetyl Adenosine-5-Diphosphoribose

> <Origin>
Drug

> <PreferredName>
2'-O-Acetyl Adenosine-5-Diphosphoribose

> <Canonical_Smiles>
CC(=O)OC1C(O)OC(COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)n3cnc4c(N)ncnc34)C1O

> <MMDid>
37668

> <Molecular_Formula>
C17H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
601.082244

$$$$

  SciTegic01210910592D

 18 19  0  0  1  0            999 V2000
   -0.1410   -2.3370    0.0000 C   0  0
    0.1140   -1.5520    0.0000 N   0  0
    0.8980   -1.2970    0.0000 C   0  0
    1.5660   -1.7820    0.0000 O   0  0
    0.8980   -0.4720    0.0000 N   0  0
    0.1140   -0.2170    0.0000 C   0  0
    0.6660    0.3960    0.0000 O   0  0
    0.4110    1.1810    0.0000 C   0  0
    0.9630    1.7940    0.0000 C   0  0
    1.7700    1.6220    0.0000 O   0  0
   -0.3960    1.3520    0.0000 C   0  0
   -0.6510    2.1370    0.0000 O   0  0
   -0.9480    0.7390    0.0000 C   0  0
   -1.7550    0.9100    0.0000 O   0  0
   -0.6930   -0.0460    0.0000 C   0  0
   -1.2450   -0.6590    0.0000 O   0  0
   -0.3710   -0.8850    0.0000 C   0  0
   -1.1960   -0.8850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 17  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03479

> <Synonyms>
8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

> <Origin>
Drug

> <PreferredName>
8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

> <Canonical_Smiles>
CN1C(=O)NC2(OC(CO)C(O)C(O)C2O)C1=O

> <MMDid>
37669

> <Molecular_Formula>
C9H14N2O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.080103

$$$$

  SciTegic01210910592D

 27 30  0  0  0  0            999 V2000
    0.3180   -1.3750    0.0000 C   0  0
   -0.3970   -0.9620    0.0000 C   0  0
   -0.3970   -0.1380    0.0000 C   0  0
   -1.1110    0.2750    0.0000 N   0  0
   -1.8260   -0.1380    0.0000 C   0  0
   -2.5400    0.2750    0.0000 C   0  0
   -3.2550   -0.1380    0.0000 C   0  0
   -3.2550   -0.9620    0.0000 C   0  0
   -3.9690   -1.3750    0.0000 F   0  0
   -2.5400   -1.3750    0.0000 C   0  0
   -1.8260   -0.9620    0.0000 C   0  0
   -1.1110   -1.3750    0.0000 C   0  0
   -1.1110   -2.2000    0.0000 C   0  0
   -0.3970   -2.6120    0.0000 O   0  0
   -1.8260   -2.6120    0.0000 O   0  0
    0.3180    0.2750    0.0000 C   0  0
    1.0320   -0.1380    0.0000 C   0  0
    1.7460    0.2750    0.0000 C   0  0
    1.7460    1.1000    0.0000 C   0  0
    1.0320    1.5120    0.0000 C   0  0
    0.3180    1.1000    0.0000 C   0  0
    2.4610    1.5120    0.0000 C   0  0
    3.1750    1.1000    0.0000 C   0  0
    3.8900    1.5120    0.0000 C   0  0
    3.8900    2.3380    0.0000 C   0  0
    3.1750    2.7500    0.0000 C   0  0
    2.4610    2.3380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  3 16  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03480

> <Synonyms>
Brequinar Analog

> <Origin>
Drug

> <PreferredName>
Brequinar Analog

> <Canonical_Smiles>
Cc1c(nc2ccc(F)cc2c1C(=O)O)c3ccc(cc3)c4ccccc4

> <MMDid>
37670

> <Molecular_Formula>
C23H16FNO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.1165072

$$$$

  SciTegic01210910592D

 54 58  0  0  1  0            999 V2000
    6.1350   -3.7700    0.0000 C   0  0
    6.1350   -2.9450    0.0000 C   0  0
    6.8500   -2.5330    0.0000 N   0  0
    6.8500   -1.7080    0.0000 C   0  0
    6.1350   -1.2950    0.0000 C   0  0
    5.4210   -1.7080    0.0000 N   0  0
    4.6360   -1.4530    0.0000 C   0  0
    4.1510   -2.1200    0.0000 N   0  0
    4.6360   -2.7880    0.0000 C   0  0
    4.3810   -3.5720    0.0000 C   0  0
    5.4210   -2.5330    0.0000 C   0  0
    3.3260   -2.1200    0.0000 C   0  0
    2.9140   -1.4060    0.0000 C   0  0
    2.0890   -1.4060    0.0000 C   0  0
    1.6760   -2.1200    0.0000 C   0  0
    0.8510   -2.1200    0.0000 C   0  0
    0.4390   -1.4060    0.0000 C   0  0
    0.8510   -0.6910    0.0000 O   0  0
   -0.3860   -1.4060    0.0000 C   0  0
   -0.7990   -2.1200    0.0000 O   0  0
   -0.7990   -0.6910    0.0000 C   0  0
   -0.3860    0.0230    0.0000 O   0  0
   -1.6240   -0.6910    0.0000 C   0  0
   -2.0360    0.0230    0.0000 O   0  0
   -2.8610    0.0230    0.0000 C   0  0
   -3.3460    0.6910    0.0000 O   0  0
   -4.1310    0.4360    0.0000 C   0  0
   -4.7980    0.9210    0.0000 C   0  0
   -4.7120    1.7410    0.0000 O   0  0
   -5.3790    2.2260    0.0000 P   0  0
   -5.8640    1.5590    0.0000 O   0  0
   -4.8940    2.8930    0.0000 O   0  0
   -6.0470    2.7110    0.0000 O   0  0
   -5.9600    3.5310    0.0000 C   0  0
   -6.6280    4.0160    0.0000 C   0  0
   -6.5420    4.8370    0.0000 C   0  0
   -7.2090    5.3220    0.0000 C   0  0
   -7.9630    4.9860    0.0000 O   0  0
   -7.1230    6.1420    0.0000 O   0  0
   -5.2070    3.8670    0.0000 C   0  0
   -4.5390    3.3820    0.0000 O   0  0
   -5.1200    4.6870    0.0000 O   0  0
   -4.1310   -0.3890    0.0000 C   0  0
   -4.7980   -0.8740    0.0000 O   0  0
   -3.3460   -0.6440    0.0000 C   0  0
   -3.0910   -1.4290    0.0000 O   0  0
    2.0890   -2.8350    0.0000 C   0  0
    2.9140   -2.8350    0.0000 C   0  0
    6.1350   -0.4700    0.0000 C   0  0
    5.4210   -0.0580    0.0000 O   0  0
    6.8500   -0.0580    0.0000 N   0  0
    7.5640   -0.4700    0.0000 C   0  0
    7.5640   -1.2950    0.0000 N   0  0
    8.2790   -0.0580    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4 53  1  0
  5  6  1  0
  5 49  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 12 48  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 47  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 45  1  0
 26 27  1  0
 27 28  1  0
 27 43  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 40  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 40 42  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 48  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03481

> <Synonyms>
5,10-Dimethylene Tetrahydromethanopterin

> <Origin>
Drug

> <PreferredName>
5,10-Dimethylene Tetrahydromethanopterin

> <Canonical_Smiles>
CC1NC2=C(N3CN(C(C)C13)c4ccc(CC(O)C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)cc4)C(=O)NC(=N2)N

> <MMDid>
37671

> <Molecular_Formula>
C31H45N6O16P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.262971

$$$$

  SciTegic01210910592D

 55 60  0  0  1  0            999 V2000
    3.3420   -4.1050    0.0000 C   0  0
    2.6740   -3.6200    0.0000 N   0  0
    2.7600   -2.8000    0.0000 C   0  0
    1.9210   -3.9560    0.0000 C   0  0
    1.2530   -3.4710    0.0000 C   0  0
    0.5000   -3.8070    0.0000 C   0  0
   -0.1680   -3.3220    0.0000 N   0  0
   -0.0820   -2.5010    0.0000 C   0  0
    0.6720   -2.1660    0.0000 C   0  0
    1.3390   -2.6500    0.0000 O   0  0
    0.7580   -1.3450    0.0000 C   0  0
    0.0910   -0.8600    0.0000 O   0  0
    1.5120   -1.0100    0.0000 C   0  0
    2.1790   -1.4940    0.0000 O   0  0
    1.5980   -0.1890    0.0000 C   0  0
    2.3520    0.1460    0.0000 O   0  0
    2.4380    0.9670    0.0000 P   0  0
    3.2580    0.8810    0.0000 O   0  0
    1.6180    1.0530    0.0000 O   0  0
    2.5240    1.7870    0.0000 O   0  0
    1.8570    2.2720    0.0000 P   0  0
    2.3420    2.9400    0.0000 O   0  0
    1.3720    1.6050    0.0000 O   0  0
    1.1890    2.7570    0.0000 O   0  0
    0.4360    2.4220    0.0000 C   0  0
   -0.2320    2.9070    0.0000 C   0  0
   -0.2320    3.7320    0.0000 O   0  0
   -1.0160    3.9870    0.0000 C   0  0
   -1.5010    3.3190    0.0000 C   0  0
   -2.3260    3.3190    0.0000 O   0  0
   -1.0160    2.6520    0.0000 C   0  0
   -1.2710    1.8670    0.0000 O   0  0
   -1.2710    4.7710    0.0000 N   0  0
   -0.7860    5.4390    0.0000 C   0  0
   -1.2710    6.1060    0.0000 N   0  0
   -2.0560    5.8510    0.0000 C   0  0
   -2.7700    6.2640    0.0000 C   0  0
   -2.7700    7.0890    0.0000 N   0  0
   -3.4850    5.8510    0.0000 N   0  0
   -3.4850    5.0260    0.0000 C   0  0
   -2.7700    4.6140    0.0000 N   0  0
   -2.0560    5.0260    0.0000 C   0  0
   -0.9220   -3.6570    0.0000 C   0  0
   -1.5890   -3.1720    0.0000 N   0  0
   -2.3430   -3.5080    0.0000 C   0  0
   -3.0100   -3.0230    0.0000 O   0  0
   -2.4290   -4.3280    0.0000 N   0  0
   -1.7620   -4.8130    0.0000 C   0  0
   -1.8480   -5.6340    0.0000 O   0  0
   -1.0080   -4.4780    0.0000 C   0  0
   -0.3400   -4.9630    0.0000 N   0  0
    0.4130   -4.6270    0.0000 C   0  0
    1.0810   -5.1120    0.0000 C   0  0
    1.8340   -4.7760    0.0000 C   0  0
    2.5020   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 54  2  0
  5  6  2  0
  6  7  1  0
  6 52  1  0
  7  8  1  0
  7 43  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 33 42  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 42  2  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
 43 50  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03482

> <Synonyms>
8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide

> <Origin>
Drug

> <PreferredName>
8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide

> <Canonical_Smiles>
CN(C)c1cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2cc1C

> <MMDid>
37672

> <Molecular_Formula>
C28H36N10O15P2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
10

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.183689

$$$$

  SciTegic01210910592D

 54 56  0  0  1  0            999 V2000
    1.1510    1.1080    0.0000 N   0  0
    0.4370    1.5200    0.0000 C   0  0
    0.4370    2.3450    0.0000 O   0  0
   -0.2780    1.1080    0.0000 C   0  0
   -0.9920    1.5200    0.0000 C   0  0
   -0.9920    2.3450    0.0000 C   0  0
   -0.2780    2.7580    0.0000 C   0  0
   -0.2780    3.5830    0.0000 C   0  0
   -0.9920    3.9950    0.0000 C   0  0
   -1.7070    3.5830    0.0000 C   0  0
   -1.7070    2.7580    0.0000 C   0  0
   -0.9920    4.8200    0.0000 C   0  0
   -1.8170    4.8200    0.0000 F   0  0
   -0.1670    4.8200    0.0000 F   0  0
   -0.9920    5.6450    0.0000 P   0  0
   -1.8170    5.6450    0.0000 O   0  0
   -0.1670    5.6450    0.0000 O   0  0
   -0.9920    6.4700    0.0000 O   0  0
   -0.2780    0.2830    0.0000 N   0  0
    0.4370   -0.1300    0.0000 C   0  0
    1.1510    0.2830    0.0000 O   0  0
    0.4370   -0.9550    0.0000 C   0  0
   -0.2780   -1.3670    0.0000 C   0  0
   -0.9920   -0.9550    0.0000 C   0  0
   -0.9920   -0.1300    0.0000 C   0  0
   -1.7070    0.2830    0.0000 C   0  0
   -2.4210   -0.1300    0.0000 C   0  0
   -2.4210   -0.9550    0.0000 C   0  0
   -1.7070   -1.3670    0.0000 C   0  0
   -3.1360    0.2830    0.0000 C   0  0
   -3.5480   -0.4320    0.0000 F   0  0
   -2.7230    0.9970    0.0000 F   0  0
   -3.8500    0.6950    0.0000 P   0  0
   -4.2630   -0.0190    0.0000 O   0  0
   -3.4380    1.4100    0.0000 O   0  0
   -4.5650    1.1080    0.0000 O   0  0
    1.1510   -1.3670    0.0000 N   0  0
    1.1510   -2.1920    0.0000 C   0  0
    0.4370   -2.6050    0.0000 O   0  0
    1.8660   -2.6050    0.0000 C   0  0
    2.5800   -2.1920    0.0000 C   0  0
    3.2940   -2.6050    0.0000 C   0  0
    4.0090   -2.1920    0.0000 C   0  0
    4.0090   -1.3670    0.0000 O   0  0
    4.7230   -2.6050    0.0000 O   0  0
    1.8660   -3.4300    0.0000 N   0  0
    2.5800   -3.8420    0.0000 C   0  0
    3.2940   -3.4300    0.0000 O   0  0
    2.5800   -4.6670    0.0000 C   0  0
    1.8660   -5.0800    0.0000 C   0  0
    1.8660   -5.9050    0.0000 C   0  0
    2.5800   -6.3170    0.0000 C   0  0
    3.2940   -5.9050    0.0000 C   0  0
    3.2940   -5.0800    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 37  1  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 46  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 54  2  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03483

> <Synonyms>
4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid

> <Origin>
Drug

> <PreferredName>
4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid

> <Canonical_Smiles>
NC(=O)C(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)NC(=O)C(CCC(=O)O)NC(=O)c3ccccc3

> <MMDid>
37673

> <Molecular_Formula>
C32H34F4N4O12P2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
12

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
804.1584628

$$$$

  SciTegic01210910592D

 28 30  0  0  1  0            999 V2000
    2.1500   -1.4010    0.0000 N   0  0
    1.4360   -1.8140    0.0000 C   0  0
    0.7210   -1.4010    0.0000 N   0  0
    0.0070   -1.8140    0.0000 C   0  0
   -0.7780   -1.5590    0.0000 N   0  0
   -1.2630   -2.2260    0.0000 C   0  0
   -0.7780   -2.8940    0.0000 N   0  0
    0.0070   -2.6380    0.0000 C   0  0
    0.7210   -3.0510    0.0000 C   0  0
    0.7210   -3.8760    0.0000 O   0  0
    1.4360   -2.6380    0.0000 N   0  0
   -1.0330   -0.7740    0.0000 C   0  0
   -0.5480   -0.1060    0.0000 O   0  0
   -1.0330    0.5610    0.0000 C   0  0
   -0.7780    1.3460    0.0000 C   0  0
    0.0290    1.5170    0.0000 O   0  0
    0.2840    2.3020    0.0000 P   0  0
   -0.5000    2.5570    0.0000 O   0  0
    1.0690    2.0470    0.0000 O   0  0
    0.5390    3.0860    0.0000 C   0  0
    1.3460    3.2580    0.0000 P   0  0
    1.1750    4.0650    0.0000 O   0  0
    1.5180    2.4510    0.0000 O   0  0
    2.1530    3.4290    0.0000 O   0  0
   -1.8170    0.3060    0.0000 C   0  0
   -2.4850    0.7910    0.0000 O   0  0
   -1.8170   -0.5190    0.0000 C   0  0
   -2.4850   -1.0040    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 27  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03486

> <Synonyms>
Phosphomethylphosphonic Acid Guanosyl Ester

> <Origin>
Drug

> <PreferredName>
Phosphomethylphosphonic Acid Guanosyl Ester

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)CP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
37674

> <Molecular_Formula>
C11H17N5O10P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.045069

$$$$

  SciTegic01210910592D

  8  8  0  0  1  0            999 V2000
    1.1170    0.8970    0.0000 N   0  0
    0.4500    0.4120    0.0000 C   0  0
   -0.3350    0.6670    0.0000 C   0  0
   -0.8200    0.0000    0.0000 C   0  0
   -1.6450    0.0000    0.0000 O   0  0
   -0.3350   -0.6670    0.0000 N   0  0
    0.4500   -0.4120    0.0000 C   0  0
    1.1170   -0.8970    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03487

> <Synonyms>
3-Aminosuccinimide

> <Origin>
Drug

> <PreferredName>
3-Aminosuccinimide

> <Canonical_Smiles>
NC1CC(=O)NC1=O

> <MMDid>
37675

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210910592D

 18 21  0  0  0  0            999 V2000
    0.7950   -0.1360    0.0000 C   0  0
    1.2800    0.5310    0.0000 C   0  0
    2.1010    0.6180    0.0000 C   0  0
    2.4360    1.3710    0.0000 C   0  0
    1.9510    2.0390    0.0000 C   0  0
    1.1310    1.9520    0.0000 C   0  0
    0.7950    1.1990    0.0000 C   0  0
    0.0110    0.9440    0.0000 C   0  0
   -0.7740    1.1990    0.0000 N   0  0
   -1.2590    0.5310    0.0000 N   0  0
   -0.7740   -0.1360    0.0000 C   0  0
    0.0110    0.1190    0.0000 C   0  0
   -1.0290   -0.9210    0.0000 C   0  0
   -1.8360   -1.0920    0.0000 C   0  0
   -2.0910   -1.8770    0.0000 C   0  0
   -1.5390   -2.4900    0.0000 N   0  0
   -0.7320   -2.3180    0.0000 C   0  0
   -0.4770   -1.5340    0.0000 C   0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03490

> <Synonyms>
3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

> <Origin>
Drug

> <PreferredName>
3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

> <Canonical_Smiles>
C1c2ccccc2c3n[nH]c(c13)c4ccncc4

> <MMDid>
37676

> <Molecular_Formula>
C15H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.095297

$$$$

  SciTegic01210910592D

 30 36  0  0  0  0            999 V2000
   -2.4200   -1.3310    0.0000 C   0  0
   -2.4250   -0.5090    0.0000 C   0  0
   -1.7200   -0.1180    0.0000 C   0  5
   -0.9820   -0.5110    0.0000 N   0  3
   -0.9820   -1.3240    0.0000 C   0  0
   -1.7050   -1.7420    0.0000 C   0  0
   -0.1910   -1.5870    0.0000 C   0  0
    0.1470   -2.3480    0.0000 C   0  0
    0.9650   -2.4380    0.0000 C   0  0
    1.4550   -1.7750    0.0000 C   0  0
    1.1160   -1.0400    0.0000 C   0  5
    0.2950   -0.9300    0.0000 N   0  3
   -0.1610   -0.2000    0.0000 Os  0  2
    0.2240    0.5800    0.0000 N   0  0
    1.0890    0.3720    0.0000 C   0  0
    1.4930    0.9300    0.0000 C   0  0
    0.9720    1.7150    0.0000 N   0  0
    0.2680    1.4810    0.0000 C   0  0
    0.6740    0.0740    0.0000 N   0  3
    1.4810   -0.2950    0.0000 C   0  5
    2.1930    0.1210    0.0000 C   0  0
    2.2030    0.9350    0.0000 C   0  0
    1.5020    1.3960    0.0000 C   0  0
    0.6830    0.9080    0.0000 C   0  0
   -0.2220    1.1310    0.0000 C   0  0
   -0.5440    1.9290    0.0000 C   0  0
   -1.3530    2.0340    0.0000 C   0  0
   -1.8530    1.3910    0.0000 C   0  0
   -1.5270    0.6430    0.0000 C   0  5
   -0.6760    0.5060    0.0000 N   0  3
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 13 30  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  CHG  8   3  -1   4   1  11  -1  12   1  13   2  19   1  20  -1  29  -1
M  CHG  1  30   1
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB03492
DB04550

> <Synonyms>
Lambda-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii)
Delta-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii)

> <Origin>
Drug
Drug

> <PreferredName>
Lambda-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii)

> <Canonical_Smiles>
c1c[c-][n+]2c(c1)c3ccc[c-][n+]3[Os+2]24([n+]5[c-]cccc5c6ccc[c-][n+]46)n7ccnc7

> <MMDid>
37677

> <Molecular_Formula>
C23H15N6Os

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
1

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
567.098396

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    0.5980   -2.3910    0.0000 C   0  0
    0.3430   -1.6060    0.0000 N   0  3
    0.8280   -0.9390    0.0000 C   0  0
    0.3430   -0.2710    0.0000 N   0  0
    0.5980    0.5140    0.0000 C   0  0
    1.3830    0.7680    0.0000 O   0  0
    1.3830    1.5930    0.0000 C   0  0
    2.0500    2.0780    0.0000 C   0  0
    2.8040    1.7430    0.0000 O   0  0
    0.5980    1.8480    0.0000 C   0  0
    0.3430    2.6330    0.0000 O   0  0
    0.1130    1.1810    0.0000 C   0  0
   -0.7120    1.1810    0.0000 O   0  0
   -0.4410   -0.5260    0.0000 C   0  0
   -1.1560   -0.1140    0.0000 N   0  0
   -1.8700   -0.5260    0.0000 C   0  0
   -2.5850   -0.1140    0.0000 N   0  0
   -1.8700   -1.3510    0.0000 N   0  0
   -1.1560   -1.7640    0.0000 C   0  0
   -1.1560   -2.5890    0.0000 O   0  0
   -0.4410   -1.3510    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  4 14  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 21  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03493

> <Synonyms>
7-Methylguanosine

> <Origin>
Drug

> <PreferredName>
7-Methylguanosine

> <Canonical_Smiles>
C[n+]1cn(C2OC(CO)C(O)C2O)c3N=C(N)NC(=O)c13

> <MMDid>
37678

> <Molecular_Formula>
C11H16N5O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
298.115694

$$$$

  SciTegic01210910592D

 25 27  0  0  0  0            999 V2000
    3.2680   -2.3180    0.0000 C   0  0
    3.6800   -1.6040    0.0000 C   0  0
    4.5050   -1.6040    0.0000 C   0  0
    3.2680   -0.8890    0.0000 C   0  0
    2.4430   -0.8890    0.0000 O   0  0
    2.0300   -0.1750    0.0000 C   0  0
    2.4430    0.5400    0.0000 C   0  0
    2.0300    1.2540    0.0000 C   0  0
    1.2050    1.2540    0.0000 C   0  0
    0.7930    0.5400    0.0000 C   0  0
    1.2050   -0.1750    0.0000 C   0  0
    0.7930   -0.8890    0.0000 O   0  5
   -0.0320    0.5400    0.0000 C   0  0
   -0.5170    1.2070    0.0000 N   0  0
   -1.3020    0.9520    0.0000 C   0  0
   -2.0160    1.3650    0.0000 C   0  0
   -2.7310    0.9520    0.0000 C   0  0
   -3.4450    1.3650    0.0000 F   0  0
   -2.7310    0.1270    0.0000 C   0  0
   -2.0160   -0.2850    0.0000 C   0  0
   -1.3020    0.1270    0.0000 C   0  0
   -0.5170   -0.1280    0.0000 N   0  0
   -3.4450   -0.2850    0.0000 C   0  0
   -3.4450   -1.1100    0.0000 N   0  0
   -4.1600    0.1270    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
M  CHG  2  12  -1  25   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03494

> <Synonyms>
CRA_10950

> <Origin>
Drug

> <PreferredName>
CRA_10950

> <Canonical_Smiles>
CC(C)COc1cccc(c1[O-])c2nc3cc(F)c(cc3[nH]2)C(=[NH2+])N

> <MMDid>
37679

> <Molecular_Formula>
C18H19FN4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.1492042

$$$$

  SciTegic01210910592D

 44 47  0  0  1  0            999 V2000
   -1.3960   -1.1250    0.0000 C   0  0
   -1.3960   -0.3000    0.0000 C   0  0
   -0.6820    0.1120    0.0000 O   0  0
   -0.6820    0.9380    0.0000 C   0  0
    0.0320    1.3500    0.0000 O   0  0
    0.7470    0.9380    0.0000 C   0  0
    0.7470    0.1120    0.0000 C   0  0
    0.0320   -0.3000    0.0000 O   0  0
    1.4610   -0.3000    0.0000 C   0  0
    1.4610   -1.1250    0.0000 O   0  0
    2.1760    0.1120    0.0000 C   0  0
    2.8900   -0.3000    0.0000 O   0  0
    2.8900   -1.1250    0.0000 C   0  0
    3.6050   -1.5380    0.0000 C   0  0
    3.6050   -2.3620    0.0000 O   0  0
    4.3190   -2.7750    0.0000 C   0  0
    4.3190   -3.6000    0.0000 O   0  0
    5.0340   -2.3620    0.0000 C   0  0
    5.7480   -2.7750    0.0000 O   0  0
    5.0340   -1.5380    0.0000 C   0  0
    5.7480   -1.1250    0.0000 O   0  0
    4.3190   -1.1250    0.0000 C   0  0
    4.3190   -0.3000    0.0000 O   0  0
    2.1760    0.9380    0.0000 O   0  0
    1.4610    1.3500    0.0000 C   0  0
    1.4610    2.1750    0.0000 C   0  0
    2.1760    2.5880    0.0000 O   0  0
   -1.3960    1.3500    0.0000 C   0  0
   -1.3960    2.1750    0.0000 O   0  0
   -2.1110    0.9380    0.0000 C   0  0
   -2.8250    1.3500    0.0000 O   0  0
   -2.1110    0.1120    0.0000 C   0  0
   -2.8250   -0.3000    0.0000 N   0  0
   -3.5400    0.1120    0.0000 C   0  0
   -3.5400    0.9380    0.0000 C   0  0
   -4.2540    1.3500    0.0000 C   0  0
   -4.2540    2.1750    0.0000 C   0  0
   -3.5400    2.5880    0.0000 O   0  0
   -4.9690    0.9380    0.0000 C   0  0
   -5.6830    1.3500    0.0000 O   0  0
   -4.9690    0.1120    0.0000 C   0  0
   -5.6830   -0.3000    0.0000 O   0  0
   -4.2540   -0.3000    0.0000 C   0  0
   -4.2540   -1.1250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  2  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03495

> <Synonyms>
4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose

> <Origin>
Drug

> <PreferredName>
4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(OCC3OC(O)C(O)C(O)C3O)OC2CO)C(O)C(O)C1NC4C=C(CO)C(O)C(O)C4O

> <MMDid>
37680

> <Molecular_Formula>
C25H43NO18

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.248019

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    6.9270   -1.1760    0.0000 Cl  0  0
    2.5370   -0.6550    0.0000 O   0  0
    6.0290    0.3100    0.0000 O   0  0
    2.5370    0.3450    0.0000 O   0  0
    4.2690    3.3450    0.0000 O   0  0
    6.0170    3.3800    0.0000 O   0  0
    4.2690   -2.6550    0.0000 N   0  0
    4.2690   -0.6550    0.0000 C   0  0  2  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  1  0  0  0
    5.1350   -1.1550    0.0000 C   0  0
    3.4030   -2.1550    0.0000 C   0  0
    5.1350   -2.1550    0.0000 C   0  0
    4.2690    0.3450    0.0000 C   0  0
    5.1350    0.8450    0.0000 C   0  0
    4.2690   -3.6550    0.0000 C   0  0
    3.4030    0.8450    0.0000 C   0  0
    5.1350    1.8450    0.0000 C   0  0
    3.4030    1.8450    0.0000 C   0  0
    4.2690    2.3450    0.0000 C   0  0
    6.0290    2.3800    0.0000 C   0  0
    6.9350    0.8240    0.0000 C   0  0
    6.9350    1.8660    0.0000 C   0  0
    7.7990    0.3210    0.0000 C   0  0
    7.7950   -0.6790    0.0000 C   0  0
    8.6670    0.8180    0.0000 C   0  0
    8.6590   -1.1820    0.0000 C   0  0
    9.5310    0.3140    0.0000 C   0  0
    9.5270   -0.6860    0.0000 C   0  0
  1 24  1  0
  9  2  1  1
  3 14  1  0
  3 21  1  0
  4 16  1  0
  5 19  1  0
  6 20  2  0
  7 11  1  0
  7 12  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  1
  8 13  1  0
  9 11  1  0
 10 12  1  0
 13 14  2  0
 13 16  1  0
 14 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
 18 19  1  0
 20 22  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03496

> <Synonyms>
Flavopiridol

> <Origin>
Drug

> <PreferredName>
Flavopiridol

> <Canonical_Smiles>
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl

> <MMDid>
37681

> <Molecular_Formula>
C21H20ClNO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.10300171

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
   -0.9530   -0.4120    0.0000 O   0  0
   -0.2380    0.0000    0.0000 P   0  0
   -0.6510    0.7140    0.0000 O   0  5
    0.1740   -0.7140    0.0000 O   0  5
    0.4760    0.4120    0.0000 C   0  0
    1.1910    0.0000    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
M  CHG  2   3  -1   4  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03498

> <Synonyms>
Mercaptomethyl Phosphonate

> <Origin>
Drug

> <PreferredName>
Mercaptomethyl Phosphonate

> <Canonical_Smiles>
[O-]P(=O)([O-])CS

> <MMDid>
37682

> <Molecular_Formula>
CH3O3PS

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
125.952955

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 O   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  5
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7  9  2  0
M  CHG  1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03499

> <Synonyms>
Malate Ion

> <Origin>
Drug

> <PreferredName>
Malate Ion

> <Canonical_Smiles>
OC(CC(=O)O)C(=O)[O-]

> <MMDid>
37683

> <Molecular_Formula>
C4H5O5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
133.013151

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    2.0520    0.9020    0.0000 N   0  0
    1.9990    0.0780    0.0000 C   0  0
    1.2600   -0.2880    0.0000 C   0  0
    0.5730    0.1700    0.0000 S   0  0
   -0.1660   -0.1960    0.0000 C   0  0
   -0.2190   -1.0190    0.0000 O   0  0
   -0.8530    0.2610    0.0000 C   0  0
   -1.5920   -0.1040    0.0000 C   0  0
   -1.6450   -0.9280    0.0000 N   0  0
   -2.2790    0.3530    0.0000 C   0  0
   -2.2260    1.1760    0.0000 O   0  0
   -3.0180   -0.0130    0.0000 O   0  0
    2.6860   -0.3790    0.0000 C   0  0
    3.4250   -0.0130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03502

> <Synonyms>
(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate

> <Origin>
Drug

> <PreferredName>
(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate

> <Canonical_Smiles>
NC(CSC(O)CC(N)C(=O)O)C=O

> <MMDid>
37684

> <Molecular_Formula>
C7H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.067429

$$$$

  SciTegic01210910592D

 24 24  0  0  1  0            999 V2000
    1.6080   -3.7120    0.0000 C   0  0
    1.6080   -2.8880    0.0000 C   0  0
    0.8930   -2.4750    0.0000 C   0  0
    0.8930   -1.6500    0.0000 N   0  0
    1.6080   -1.2380    0.0000 C   0  0
    0.1790   -1.2380    0.0000 C   0  0
   -0.5360   -1.6500    0.0000 O   0  0
    0.1790   -0.4120    0.0000 C   0  0
    0.8930    0.0000    0.0000 O   0  0
    0.8930    0.8250    0.0000 C   0  0
    0.1790    1.2380    0.0000 C   0  0
   -0.5360    0.8250    0.0000 C   0  0
   -1.2500    1.2380    0.0000 N   0  0
   -1.2500    2.0620    0.0000 C   0  0
   -0.5360    2.4750    0.0000 N   0  0
   -1.9650    2.4750    0.0000 N   0  0
   -0.5360    0.0000    0.0000 C   0  0
   -1.2500   -0.4120    0.0000 N   0  0
   -1.9650    0.0000    0.0000 C   0  0
   -1.9650    0.8250    0.0000 C   0  0
   -2.6790   -0.4120    0.0000 O   0  0
    1.6080    1.2380    0.0000 C   0  0
    1.6080    2.0620    0.0000 O   0  0
    2.3220    0.8250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  2  0
 10 22  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03503

> <Synonyms>
4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid

> <Canonical_Smiles>
CCCN(C)C(=O)C1OC(=CC(NC(=N)N)C1NC(=O)C)C(=O)O

> <MMDid>
37685

> <Molecular_Formula>
C14H23N5O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.16992

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
   -1.3680   -4.0380    0.0000 C   0  0
   -0.8160   -3.4250    0.0000 C   0  0
   -1.0710   -2.6410    0.0000 C   0  0
   -0.5190   -2.0270    0.0000 C   0  0
   -0.7740   -1.2430    0.0000 N   0  0
   -0.2890   -0.5750    0.0000 C   0  0
    0.5360   -0.5750    0.0000 C   0  0
    0.9480    0.1390    0.0000 C   0  0
    1.7730    0.1390    0.0000 C   0  0
    2.1860    0.8540    0.0000 C   0  0
    3.0110    0.8540    0.0000 O   0  0
    3.4230    0.1390    0.0000 C   0  0
    1.7730    1.5680    0.0000 C   0  0
    2.1860    2.2820    0.0000 O   0  0
    3.0110    2.2820    0.0000 C   0  0
    0.9480    1.5680    0.0000 C   0  0
    0.5360    2.2820    0.0000 O   0  0
    0.9480    2.9970    0.0000 C   0  0
    0.5360    0.8540    0.0000 C   0  0
   -0.2890    0.8540    0.0000 Cl  0  0
   -0.7740    0.0920    0.0000 N   0  0
   -1.5590   -0.1630    0.0000 C   0  0
   -2.2730    0.2500    0.0000 C   0  0
   -2.2730    1.0750    0.0000 N   0  0
   -2.9880   -0.1630    0.0000 N   0  0
   -2.9880   -0.9880    0.0000 C   0  0
   -2.2730   -1.4000    0.0000 N   0  0
   -1.5590   -0.9880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 28  1  0
  6  7  1  0
  6 21  2  0
  7  8  1  0
  8  9  1  0
  8 19  2  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 16  2  0
 14 15  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03504

> <Synonyms>
9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine

> <Canonical_Smiles>
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13

> <MMDid>
37686

> <Molecular_Formula>
C19H24ClN5O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.15676771

$$$$

  SciTegic01210910592D

 13 14  0  0  1  0            999 V2000
    2.0880   -0.9520    0.0000 N   0  0
    1.3740   -0.5390    0.0000 C   0  0
    1.3740    0.2860    0.0000 N   0  0
    0.6600    0.6980    0.0000 C   0  0
    0.6600    1.5230    0.0000 O   0  0
   -0.0550    0.2860    0.0000 C   0  0
   -0.7690    0.6980    0.0000 C   0  0
   -1.4840    0.2860    0.0000 C   0  0
   -2.1980    0.6980    0.0000 N   0  0
   -1.4840   -0.5390    0.0000 C   0  0
   -0.7690   -0.9520    0.0000 C   0  0
   -0.0550   -0.5390    0.0000 C   0  0
    0.6600   -0.9520    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 12  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03505

> <Synonyms>
2,6-Diaminoquinazolin-4(3h)-One

> <Origin>
Drug

> <PreferredName>
2,6-Diaminoquinazolin-4(3h)-One

> <Canonical_Smiles>
NC1NC(=O)C2C=C(N)C=CC2=N1

> <MMDid>
37687

> <Molecular_Formula>
C8H10N4O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.085461

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 N   0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 C   0  0
   -1.4860    0.1650    0.0000 C   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03506

> <Synonyms>
9-Deazaadenine

> <Origin>
Drug

> <PreferredName>
9-Deazaadenine

> <Canonical_Smiles>
Nc1ncnc2cc[nH]c12

> <MMDid>
37688

> <Molecular_Formula>
C6H6N4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.059246

$$$$

  SciTegic01210910592D

 31 35  0  0  0  0            999 V2000
    3.5700   -0.7420    0.0000 O   0  5
    3.9830   -0.0270    0.0000 N   0  3
    4.8080   -0.0270    0.0000 O   0  0
    3.5700    0.6870    0.0000 C   0  0
    3.9830    1.4020    0.0000 C   0  0
    3.5700    2.1160    0.0000 C   0  0
    2.7460    2.1160    0.0000 C   0  0
    2.3330    1.4020    0.0000 C   0  0
    2.7460    0.6870    0.0000 C   0  0
    1.5080    1.4020    0.0000 C   0  0
    1.0230    2.0690    0.0000 S   0  0
    0.2380    1.8140    0.0000 C   0  0
   -0.5460    2.0690    0.0000 C   0  0
   -1.0310    1.4020    0.0000 C   0  0
   -0.5460    0.7340    0.0000 N   0  0
   -1.0310    0.0670    0.0000 C   0  0
   -0.7760   -0.7180    0.0000 S   0  0
   -1.8160    0.3220    0.0000 N   0  0
   -2.4830   -0.1630    0.0000 C   0  0
   -2.3970   -0.9840    0.0000 C   0  0
   -3.0640   -1.4690    0.0000 C   0  0
   -2.9780   -2.2890    0.0000 N   0  0
   -3.6460   -2.7740    0.0000 C   0  0
   -3.5590   -3.5950    0.0000 C   0  0
   -2.8060   -3.9300    0.0000 O   0  0
   -2.1380   -3.4450    0.0000 C   0  0
   -2.2240   -2.6250    0.0000 C   0  0
   -1.8160    1.1470    0.0000 C   0  0
   -2.4830    1.6320    0.0000 O   0  0
    0.2380    0.9890    0.0000 C   0  0
    1.0230    0.7340    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 31  2  0
 11 12  1  0
 12 13  1  0
 12 30  2  0
 13 14  2  0
 14 15  1  0
 14 28  1  0
 15 16  1  0
 15 30  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 28  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
 30 31  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03507

> <Synonyms>
6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One

> <Origin>
Drug

> <PreferredName>
6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One

> <Canonical_Smiles>
[O-][N+](=O)c1cccc(c1)c2cc3c(cc4C(=O)N(CCCN5CCOCC5)C(=S)n34)s2

> <MMDid>
37689

> <Molecular_Formula>
C21H20N4O4S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.092598

$$$$

  SciTegic01210910592D

 10  9  0  0  0  0            999 V2000
    3.2150    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 O   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 O   0  0
   -3.2150   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03508

> <Synonyms>
1-Ethoxy-2-(2-Methoxyethoxy)Ethane

> <Origin>
Drug

> <PreferredName>
1-Ethoxy-2-(2-Methoxyethoxy)Ethane

> <Canonical_Smiles>
CCOCCOCCOC

> <MMDid>
37690

> <Molecular_Formula>
C7H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.109945

$$$$

  SciTegic01210910592D

 20 22  0  0  0  0            999 V2000
    2.0000   -1.4350    0.0000 Cl  0  0
    7.2070   -1.4600    0.0000 O   0  0
    6.3300    0.0650    0.0000 N   0  0
    6.3300    2.0650    0.0000 N   0  0
    8.9390   -1.4800    0.0000 N   0  0
    7.1960    0.5650    0.0000 C   0  0
    7.1960    1.5650    0.0000 C   0  0
    5.4640    0.5650    0.0000 C   0  0
    8.0900    0.0300    0.0000 C   0  0
    4.5980    0.0650    0.0000 C   0  0
    8.0900    2.1000    0.0000 C   0  0
    8.9960    0.5440    0.0000 C   0  0
    5.4640    1.5650    0.0000 C   0  0
    8.9960    1.5860    0.0000 C   0  0
    4.5980   -0.9350    0.0000 C   0  0
    3.7320    0.5650    0.0000 C   0  0
    8.0780   -0.9700    0.0000 C   0  0
    3.7320   -1.4350    0.0000 C   0  0
    2.8660    0.0650    0.0000 C   0  0
    2.8660   -0.9350    0.0000 C   0  0
  1 20  1  0
  2 17  2  0
  3  6  1  0
  3  8  2  0
  4  7  1  0
  4 13  2  0
  5 17  1  0
  6  7  2  0
  6  9  1  0
  7 11  1  0
  8 10  1  0
  8 13  1  0
  9 12  2  0
  9 17  1  0
 10 15  2  0
 10 16  1  0
 11 14  2  0
 12 14  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03509

> <Synonyms>
2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

> <Origin>
Drug

> <PreferredName>
2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

> <Canonical_Smiles>
NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3

> <MMDid>
37691

> <Molecular_Formula>
C15H10ClN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.05123971

$$$$

  SciTegic01210910592D

 27 29  0  0  1  0            999 V2000
    2.1500   -1.8790    0.0000 O   0  0
    1.4830   -1.3940    0.0000 C   0  0
    1.4830   -0.5690    0.0000 C   0  0
    2.1500   -0.0840    0.0000 O   0  0
    0.6980   -0.3140    0.0000 C   0  0
    0.2130   -0.9810    0.0000 O   0  0
    0.6980   -1.6490    0.0000 C   0  0
    0.4430   -2.4330    0.0000 C   0  0
   -0.3640   -2.6050    0.0000 O   0  0
   -0.6190   -3.3890    0.0000 P   0  0
    0.1660   -3.6440    0.0000 O   0  0
   -1.4030   -3.1340    0.0000 O   0  0
   -0.8740   -4.1740    0.0000 O   0  0
    0.4430    0.4710    0.0000 N   0  0
    0.9280    1.1380    0.0000 C   0  0
    0.4430    1.8060    0.0000 N   0  0
   -0.3410    1.5510    0.0000 C   0  0
   -1.0560    1.9630    0.0000 C   0  0
   -1.0560    2.7880    0.0000 O   0  0
   -0.3410    3.2010    0.0000 P   0  0
   -0.7540    3.9150    0.0000 O   0  0
    0.0710    2.4860    0.0000 O   0  0
    0.3730    3.6130    0.0000 O   0  0
   -1.7700    1.5510    0.0000 N   0  0
   -1.7700    0.7260    0.0000 C   0  0
   -1.0560    0.3130    0.0000 N   0  0
   -0.3410    0.7260    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 27  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 27  2  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03510

> <Synonyms>
6-O-Phosphoryl Inosine Monophosphate

> <Origin>
Drug

> <PreferredName>
6-O-Phosphoryl Inosine Monophosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(OP(=O)(O)O)ncnc23

> <MMDid>
37692

> <Molecular_Formula>
C10H14N4O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.013435

$$$$

  SciTegic01210910592D

 21 23  0  0  1  0            999 V2000
    1.1540   -2.4600    0.0000 O   0  0
    0.3600   -2.2350    0.0000 C   0  0
    0.4850   -1.4190    0.0000 C   0  0
    0.9710   -0.7520    0.0000 O   0  0
    0.4850   -0.0840    0.0000 C   0  0
   -0.2940   -0.3390    0.0000 C   0  0
   -1.0660   -0.0840    0.0000 O   0  0
   -1.5830   -0.7520    0.0000 V   0  0
   -2.0040    0.0060    0.0000 O   0  0
   -1.9750   -1.5240    0.0000 O   0  0
   -2.4530   -0.7710    0.0000 O   0  5
   -1.0640   -1.4180    0.0000 O   0  0
   -0.2940   -1.1620    0.0000 C   0  0
    0.6840    0.7120    0.0000 N   0  0
    1.5050    0.7850    0.0000 C   0  0
    1.8500    1.5340    0.0000 C   0  0
    1.3740    2.2080    0.0000 C   0  0
    1.7180    2.9570    0.0000 O   0  0
    0.5520    2.1320    0.0000 N   0  0
    0.2070    1.3830    0.0000 C   0  0
   -0.6120    1.2840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
 12 13  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  CHG  1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03512

> <Synonyms>
Uridine-2',3'-Vanadate

> <Origin>
Drug

> <PreferredName>
Uridine-2',3'-Vanadate

> <Canonical_Smiles>
OCC1OC(C2O[V](O)(O)([O-])OC12)N3C=CC(=O)NC3=O

> <MMDid>
37693

> <Molecular_Formula>
C9H12N2O9V

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
342.0008968

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    1.5530   -0.1460    0.0000 N   0  0
    1.0000   -0.7600    0.0000 C   0  0
    0.1940   -0.5880    0.0000 C   0  0
   -0.0610    0.1960    0.0000 C   0  0
    0.4240    0.8640    0.0000 C   0  0
   -0.0610    1.5310    0.0000 N   0  0
   -0.8460    1.2760    0.0000 C   0  0
   -1.6310    1.5310    0.0000 C   0  0
   -2.1160    0.8640    0.0000 C   0  0
   -1.6310    0.1960    0.0000 Se  0  0
   -0.8460    0.4520    0.0000 C   0  0
    1.2560   -1.5440    0.0000 C   0  0
    0.7030   -2.1570    0.0000 O   0  0
    2.0620   -1.7160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  2  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03513

> <Synonyms>
(S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid

> <Origin>
Drug

> <PreferredName>
(S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid

> <Canonical_Smiles>
NC(Cc1c[nH]c2C=C[Se]c12)C(=O)O

> <MMDid>
37694

> <Molecular_Formula>
C9H10N2O2Se

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.9967046

$$$$

  SciTegic01210910592D

 20 23  0  0  1  0            999 V2000
    1.1440    1.7610    0.0000 C   0  0
    1.2020    0.9380    0.0000 C   0  0
    0.4880    1.3510    0.0000 C   0  0
   -0.2270    0.9380    0.0000 C   0  0
   -0.2270    0.1130    0.0000 C   0  0
    0.4880   -0.2990    0.0000 C   0  0
    0.4880   -1.1240    0.0000 C   0  0
   -0.2270   -1.5370    0.0000 C   0  0
   -0.9410   -1.1240    0.0000 C   0  0
   -1.6560   -1.5370    0.0000 C   0  0
   -2.3700   -1.1240    0.0000 C   0  0
   -3.0850   -1.5370    0.0000 O   0  0
   -2.3700   -0.2990    0.0000 C   0  0
   -1.6560    0.1130    0.0000 C   0  0
   -0.9410   -0.2990    0.0000 C   0  0
    1.2020    0.1130    0.0000 C   0  0
    1.9870   -0.1420    0.0000 C   0  0
    2.4720    0.5260    0.0000 C   0  0
    1.9870    1.1930    0.0000 C   0  0
    2.2420    1.9780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  2  0
  6  7  2  0
  6 16  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 15  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03515

> <Synonyms>
Equilenin

> <Origin>
Drug

> <PreferredName>
Equilenin

> <Canonical_Smiles>
CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O

> <MMDid>
37695

> <Molecular_Formula>
C18H18O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.13068

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 S   0  0
    0.1190    0.3440    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 O   0  5
   -1.3100    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03517

> <Synonyms>
[Methylthio]Acetate

> <Origin>
Drug

> <PreferredName>
[Methylthio]Acetate

> <Canonical_Smiles>
CSCC(=O)[O-]

> <MMDid>
37696

> <Molecular_Formula>
C3H5O2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
105.000477

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
   -0.7160    1.0320    0.0000 C   0  0
    0.0260    0.6720    0.0000 C   0  0
    0.3870    1.4140    0.0000 O   0  0
   -0.3340   -0.0700    0.0000 C   0  0
   -1.1570   -0.1300    0.0000 C   0  0
   -1.5170   -0.8720    0.0000 O   0  0
    0.7690    0.3110    0.0000 C   0  0
    0.8280   -0.5110    0.0000 C   0  0
    0.1440   -0.9740    0.0000 O   0  5
    1.5700   -0.8720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03518

> <Synonyms>
(R)-Mevalonate

> <Origin>
Drug

> <PreferredName>
(R)-Mevalonate

> <Canonical_Smiles>
CC(O)(CCO)CC(=O)[O-]

> <MMDid>
37697

> <Molecular_Formula>
C6H11O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
147.065186

$$$$

  SciTegic01210910592D

 11 12  0  0  0  0            999 V2000
    1.7520   -0.9000    0.0000 F   0  0
    1.0380   -0.4880    0.0000 C   0  0
    1.0380    0.3380    0.0000 N   0  0
    0.3230    0.7500    0.0000 C   0  0
    0.3230    1.5750    0.0000 Cl  0  0
   -0.3910    0.3380    0.0000 C   0  0
   -1.1760    0.5920    0.0000 N   0  0
   -1.6610   -0.0750    0.0000 C   0  0
   -1.1760   -0.7420    0.0000 N   0  0
   -0.3910   -0.4880    0.0000 C   0  0
    0.3230   -0.9000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03520

> <Synonyms>
6-Chloro-2-Fluoropurine

> <Origin>
Drug

> <PreferredName>
6-Chloro-2-Fluoropurine

> <Canonical_Smiles>
Fc1nc(Cl)c2nc[nH]c2n1

> <MMDid>
37698

> <Molecular_Formula>
C5H2ClFN4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.99520191

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -1.3190   -1.0150    0.0000 N   0  0
   -1.3190   -0.1900    0.0000 C   0  0
   -0.6050    0.2220    0.0000 C   0  0
    0.1100   -0.1900    0.0000 C   0  0
    0.1100   -1.0150    0.0000 O   0  0
    0.8240    0.2220    0.0000 O   0  0
    1.5390   -0.1900    0.0000 C   0  0
    2.2530    0.2220    0.0000 C   0  0
    2.2530    1.0470    0.0000 O   0  0
    2.9680   -0.1900    0.0000 O   0  0
   -2.0340    0.2220    0.0000 C   0  0
   -2.0340    1.0470    0.0000 O   0  0
   -2.7480   -0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03522

> <Synonyms>
Aspartic Acid-4-Carboxymethyl Ester

> <Origin>
Drug

> <PreferredName>
Aspartic Acid-4-Carboxymethyl Ester

> <Canonical_Smiles>
NC(CC(=O)OCC(=O)O)C(=O)O

> <MMDid>
37699

> <Molecular_Formula>
C6H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.042989

$$$$

  SciTegic01210910592D

 28 31  0  0  0  0            999 V2000
    0.2550   -1.4730    0.0000 C   0  0
   -0.4590   -1.0610    0.0000 C   0  0
   -0.4590   -0.2360    0.0000 C   0  0
   -1.1740    0.1770    0.0000 N   0  0
   -1.8880   -0.2360    0.0000 C   0  0
   -2.6030    0.1770    0.0000 C   0  0
   -3.3170   -0.2360    0.0000 C   0  0
   -3.3170   -1.0610    0.0000 C   0  0
   -4.0320   -1.4730    0.0000 F   0  0
   -2.6030   -1.4730    0.0000 C   0  0
   -1.8880   -1.0610    0.0000 C   0  0
   -1.1740   -1.4730    0.0000 C   0  0
   -1.1740   -2.2980    0.0000 C   0  0
   -0.4590   -2.7110    0.0000 O   0  0
   -1.8880   -2.7110    0.0000 O   0  0
    0.2550    0.1770    0.0000 C   0  0
    0.9700   -0.2360    0.0000 C   0  0
    1.6840    0.1770    0.0000 C   0  0
    1.6840    1.0020    0.0000 C   0  0
    0.9700    1.4140    0.0000 C   0  0
    0.2550    1.0020    0.0000 C   0  0
    2.3990    1.4140    0.0000 C   0  0
    3.1130    1.0020    0.0000 C   0  0
    3.8280    1.4140    0.0000 C   0  0
    3.8280    2.2390    0.0000 C   0  0
    3.1130    2.6520    0.0000 C   0  0
    2.3990    2.2390    0.0000 C   0  0
    1.6840    2.6520    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  3 16  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03523

> <Synonyms>
6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid

> <Canonical_Smiles>
Cc1c(C(=O)O)c2cc(F)ccc2nc1c3ccc(cc3)c4ccccc4F

> <MMDid>
37700

> <Molecular_Formula>
C23H15F2NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.1070854

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
    3.3750    5.9790    0.0000 N   0  0
    3.9270    5.3660    0.0000 C   0  0
    3.6720    4.5810    0.0000 C   0  0
    4.2240    3.9680    0.0000 C   0  0
    3.9700    3.1840    0.0000 N   0  0
    3.1620    3.0120    0.0000 C   0  0
    2.9080    2.2280    0.0000 C   0  0
    3.4600    1.6140    0.0000 N   0  0
    3.2050    0.8300    0.0000 C   0  0
    2.3980    0.6580    0.0000 C   0  0
    2.1430   -0.1260    0.0000 C   0  0
    1.3360   -0.2980    0.0000 N   0  0
    1.0810   -1.0820    0.0000 C   0  0
    1.6330   -1.6960    0.0000 O   0  0
    0.2740   -1.2540    0.0000 C   0  0
   -0.2780   -0.6410    0.0000 C   0  0
   -1.0850   -0.8120    0.0000 C   0  0
   -1.6370   -0.1990    0.0000 N   0  0
   -1.3820    0.5850    0.0000 C   0  0
   -0.5750    0.7570    0.0000 O   0  0
   -1.9340    1.1980    0.0000 C   0  0
   -1.6790    1.9830    0.0000 C   0  0
   -0.8950    2.2380    0.0000 S   0  0
   -0.8950    3.0630    0.0000 C   0  0
   -1.6790    3.3180    0.0000 C   0  0
   -2.1640    2.6500    0.0000 C   0  0
   -1.3400   -1.5970    0.0000 C   0  0
   -0.7880   -2.2100    0.0000 C   0  0
   -1.0430   -2.9950    0.0000 O   0  0
   -1.8500   -3.1660    0.0000 C   0  0
   -2.4020   -2.5530    0.0000 O   0  0
   -3.2090   -2.7250    0.0000 C   0  0
   -3.7610   -2.1120    0.0000 C   0  0
   -3.5060   -1.3270    0.0000 O   0  0
   -3.4640   -3.5090    0.0000 C   0  0
   -4.2710   -3.6810    0.0000 O   0  0
   -2.9120   -4.1220    0.0000 C   0  0
   -3.1670   -4.9070    0.0000 O   0  0
   -2.1050   -3.9510    0.0000 C   0  0
   -1.5530   -4.5640    0.0000 O   0  0
    0.0190   -2.0390    0.0000 C   0  0
    4.2670    1.7860    0.0000 C   0  0
    4.5220    2.5700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 43  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 42  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 41  2  0
 16 17  2  0
 17 18  1  0
 17 27  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 26  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 28 41  1  0
 29 30  1  0
 30 31  1  0
 30 39  1  0
 31 32  1  0
 32 33  1  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03524

> <Synonyms>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

> <Origin>
Drug

> <PreferredName>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

> <Canonical_Smiles>
NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3cccs3)cc(OC4OC(CO)C(O)C(O)C4O)c2)CC1

> <MMDid>
37701

> <Molecular_Formula>
C29H43N5O8S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.283236

$$$$

  SciTegic01210910592D

 15 16  0  0  0  0            999 V2000
    1.3650   -0.6600    0.0000 O   0  0
    0.9530   -1.3750    0.0000 P   0  0
    0.5400   -2.0900    0.0000 O   0  0
    1.6670   -1.7880    0.0000 O   0  0
    0.2380   -0.9620    0.0000 O   0  0
    0.2380   -0.1380    0.0000 C   0  0
    0.9530    0.2750    0.0000 C   0  0
    0.9530    1.1000    0.0000 C   0  0
    0.2380    1.5120    0.0000 C   0  0
   -0.4760    1.1000    0.0000 C   0  0
   -1.1910    1.5120    0.0000 C   0  0
   -1.9050    1.1000    0.0000 C   0  0
   -1.9050    0.2750    0.0000 C   0  0
   -1.1910   -0.1380    0.0000 N   0  0
   -0.4760    0.2750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03525

> <Synonyms>
RU79073

> <Origin>
Drug

> <PreferredName>
RU79073

> <Canonical_Smiles>
OP(=O)(O)Oc1cccc2CCCNc12

> <MMDid>
37702

> <Molecular_Formula>
C9H12NO4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.050396

$$$$

  SciTegic01210910592D

 22 23  0  0  0  0            999 V2000
   -1.3250   -4.3190    0.0000 C   0  0
   -1.8770   -3.7060    0.0000 O   0  0
   -1.6220   -2.9210    0.0000 C   0  0
   -0.8150   -2.7500    0.0000 C   0  0
   -0.5600   -1.9650    0.0000 C   0  0
   -1.1120   -1.3520    0.0000 C   0  0
   -0.8570   -0.5670    0.0000 C   0  0
   -0.0500   -0.3960    0.0000 N   0  0
    0.2050    0.3890    0.0000 S   0  0
    0.9890    0.1340    0.0000 O   0  0
   -0.5800    0.6440    0.0000 O   0  0
    0.4600    1.1730    0.0000 C   0  0
    1.2440    1.4280    0.0000 S   0  0
    1.2440    2.2530    0.0000 C   0  0
    0.4600    2.5080    0.0000 C   0  0
   -0.0250    1.8410    0.0000 C   0  0
    1.9120    2.7380    0.0000 S   0  0
    1.4270    3.4060    0.0000 N   0  0
    2.3970    2.0710    0.0000 O   0  0
    2.5790    3.2230    0.0000 O   0  0
   -1.9190   -1.5240    0.0000 C   0  0
   -2.1740   -2.3080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 21  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03526

> <Synonyms>
AL5927

> <Origin>
Drug

> <PreferredName>
AL5927

> <Canonical_Smiles>
COc1ccc(CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N)cc1

> <MMDid>
37703

> <Molecular_Formula>
C12H14N2O5S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.006486

$$$$

  SciTegic01210910592D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 N   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 O   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 C   0  0
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 N   0  3
    4.7600   -0.2020    0.0000 C   0  0
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 O   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  5
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  3
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  4   8   1  17  -1  21  -1  37   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03527

> <Synonyms>
Nicotinamide-Adenine-Dinucleotide (Acidic Form)

> <Origin>
Drug

> <PreferredName>
Nicotinamide-Adenine-Dinucleotide (Acidic Form)

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)([O-])OCC3OC(C(O)C3O)n4cnc5c(N)[nH+]cnc45)C(O)C2O

> <MMDid>
37704

> <Molecular_Formula>
C21H27N7O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.109127

$$$$

  SciTegic01210910592D

 31 32  0  0  1  0            999 V2000
   -2.9820   -0.6110    0.0000 C   0  0
   -3.1530    0.1960    0.0000 C   0  0
   -3.3250    1.0030    0.0000 C   0  0
   -2.3460    0.3680    0.0000 O   0  0
   -1.7940   -0.2450    0.0000 N   0  0
   -0.9870   -0.0740    0.0000 C   0  0
   -0.4350   -0.6870    0.0000 C   0  0
   -0.6900   -1.4720    0.0000 O   0  0
    0.3720   -0.5150    0.0000 N   0  0
    0.9240   -1.1280    0.0000 C   0  0
    0.6690   -1.9130    0.0000 C   0  0
    1.2210   -2.5260    0.0000 O   0  0
    1.7310   -0.9570    0.0000 C   0  0
    2.2830   -1.5700    0.0000 S   0  0
    3.0900   -1.3980    0.0000 C   0  0
    3.3450   -0.6140    0.0000 C   0  0
    4.1520   -0.4420    0.0000 C   0  0
    2.7930   -0.0010    0.0000 C   0  0
    1.9860   -0.1720    0.0000 N   0  0
    3.0480    0.7840    0.0000 C   0  0
    2.4960    1.3970    0.0000 O   0  0
    3.8550    0.9550    0.0000 O   0  0
   -0.7320    0.7110    0.0000 C   0  0
    0.0520    0.9660    0.0000 C   0  0
    0.0520    1.7910    0.0000 S   0  0
   -0.7320    2.0460    0.0000 C   0  0
   -0.9870    2.8300    0.0000 N   0  0
   -1.2170    1.3780    0.0000 N   0  0
   -3.9600    0.0250    0.0000 C   0  0
   -4.2150   -0.7600    0.0000 O   0  0
   -4.5120    0.6380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 29  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 23  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  2  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03530

> <Synonyms>
Acylated Ceftazidime

> <Origin>
Drug

> <PreferredName>
Acylated Ceftazidime

> <Canonical_Smiles>
CC(C)(O\N=C(\C(=O)NC(C=O)C1SCC(=C)C(=N1)C(=O)O)/c2csc(N)n2)C(=O)O

> <MMDid>
37705

> <Molecular_Formula>
C17H19N5O7S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.072592

$$$$

  SciTegic01210910592D

 58 63  0  0  1  0            999 V2000
    1.1590   -5.5220    0.0000 C   0  0
    0.4060   -5.8570    0.0000 C   0  0
    0.3190   -6.6780    0.0000 C   0  0
   -0.2620   -5.3720    0.0000 C   0  0
   -1.0160   -5.7080    0.0000 O   0  0
   -0.1760   -4.5520    0.0000 N   0  3
    0.5780   -4.2160    0.0000 C   0  0
    1.2460   -4.7010    0.0000 C   0  0
    0.7610   -5.3680    0.0000 O   0  0
    1.9990   -4.3660    0.0000 N   0  0
    2.0860   -3.5450    0.0000 C   0  0
    2.8390   -3.2100    0.0000 O   0  0
    1.4180   -3.0600    0.0000 N   0  0
    0.6640   -3.3960    0.0000 C   0  0
   -0.0030   -2.9110    0.0000 N   0  0
    0.0830   -2.0900    0.0000 C   0  0
    0.8370   -1.7550    0.0000 C   0  0
    1.5040   -2.2400    0.0000 O   0  0
    0.9230   -0.9340    0.0000 C   0  0
    0.2560   -0.4490    0.0000 O   0  0
    1.6770   -0.5990    0.0000 C   0  0
    2.3440   -1.0840    0.0000 O   0  0
    1.7630    0.2220    0.0000 C   0  0
    2.5170    0.5570    0.0000 O   0  0
    2.6030    1.3780    0.0000 P   0  0
    3.4230    1.2920    0.0000 O   0  0
    1.7820    1.4640    0.0000 O   0  5
    2.6890    2.1980    0.0000 O   0  0
    2.0220    2.6830    0.0000 P   0  0
    2.5070    3.3510    0.0000 O   0  0
    1.5370    2.0160    0.0000 O   0  0
    1.3540    3.1680    0.0000 O   0  0
    0.6010    2.8330    0.0000 C   0  0
   -0.0670    3.3180    0.0000 C   0  0
   -0.0670    4.1430    0.0000 O   0  0
   -0.8520    4.3980    0.0000 C   0  0
   -1.3360    3.7300    0.0000 C   0  0
   -2.1610    3.7300    0.0000 O   0  0
   -0.8520    3.0630    0.0000 C   0  0
   -1.1060    2.2780    0.0000 O   0  0
   -1.1060    5.1820    0.0000 N   0  0
   -0.6220    5.8500    0.0000 C   0  0
   -1.1060    6.5170    0.0000 N   0  0
   -1.8910    6.2620    0.0000 C   0  0
   -2.6060    6.6750    0.0000 C   0  0
   -2.6060    7.5000    0.0000 N   0  0
   -3.3200    6.2620    0.0000 N   0  0
   -3.3200    5.4370    0.0000 C   0  0
   -2.6060    5.0250    0.0000 N   0  0
   -1.8910    5.4370    0.0000 C   0  0
   -0.7570   -3.2460    0.0000 C   0  0
   -1.4240   -2.7610    0.0000 C   0  0
   -2.1780   -3.0970    0.0000 C   0  0
   -2.8450   -2.6120    0.0000 C   0  0
   -2.2640   -3.9170    0.0000 C   0  0
   -3.0180   -4.2530    0.0000 C   0  0
   -1.5970   -4.4020    0.0000 C   0  0
   -0.8430   -4.0670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 58  1  0
  7  8  1  0
  7 14  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 51  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 36 41  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 41 50  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 50  2  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 51 52  2  0
 51 58  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
M  CHG  2   6   1  27  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03531

> <Synonyms>
Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone

> <Origin>
Drug

> <PreferredName>
Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone

> <Canonical_Smiles>
CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(CC(O)C(O)C(O)COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)c6cc(C)c(C)cc16

> <MMDid>
37706

> <Molecular_Formula>
C31H39N9O16P2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
9

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
855.199005

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    1.7950   -1.7340    0.0000 N   0  0
    1.0800   -2.1460    0.0000 C   0  0
    0.3660   -1.7340    0.0000 N   0  0
   -0.3480   -2.1460    0.0000 C   0  0
   -1.1330   -1.8920    0.0000 N   0  0
   -1.6180   -2.5590    0.0000 C   0  0
   -1.1330   -3.2260    0.0000 N   0  0
   -0.3480   -2.9710    0.0000 C   0  0
    0.3660   -3.3840    0.0000 C   0  0
    0.3660   -4.2090    0.0000 O   0  0
    1.0800   -2.9710    0.0000 N   0  0
   -1.3880   -1.1070    0.0000 C   0  0
   -0.9030   -0.4390    0.0000 O   0  0
   -1.3880    0.2280    0.0000 C   0  0
   -1.1330    1.0130    0.0000 C   0  0
   -0.3260    1.1840    0.0000 O   0  0
   -0.0710    1.9690    0.0000 P   0  0
   -0.8560    2.2240    0.0000 O   0  0
    0.7130    1.7140    0.0000 O   0  0
    0.1840    2.7530    0.0000 C   0  0
    0.9910    2.9250    0.0000 P   0  0
    0.8190    3.7320    0.0000 O   0  0
    1.1620    2.1180    0.0000 O   0  0
    1.7980    3.0960    0.0000 O   0  0
    2.3500    2.4830    0.0000 P   0  0
    2.9630    3.0350    0.0000 O   0  0
    1.7370    1.9310    0.0000 O   0  0
    2.9020    1.8700    0.0000 O   0  0
   -2.1730   -0.0270    0.0000 C   0  0
   -2.8400    0.4580    0.0000 O   0  0
   -2.1730   -0.8520    0.0000 C   0  0
   -2.8400   -1.3370    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03532

> <Synonyms>
Phosphomethylphosphonic Acid Guanylate Ester

> <Origin>
Drug

> <PreferredName>
Phosphomethylphosphonic Acid Guanylate Ester

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
37707

> <Molecular_Formula>
C11H18N5O13P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.011401

$$$$

  SciTegic01210910592D

 10 11  0  0  0  0            999 V2000
    2.0940    0.0000    0.0000 O   0  0
    1.2700    0.0000    0.0000 C   0  0
    0.7850    0.6670    0.0000 N   0  0
    0.0000    0.4120    0.0000 C   0  0
   -0.7850    0.6670    0.0000 N   0  0
   -1.2700    0.0000    0.0000 C   0  0
   -2.0940    0.0000    0.0000 O   0  0
   -0.7850   -0.6670    0.0000 N   0  0
    0.0000   -0.4120    0.0000 C   0  0
    0.7850   -0.6670    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03533

> <Synonyms>
Glycoluril

> <Origin>
Drug

> <PreferredName>
Glycoluril

> <Canonical_Smiles>
O=C1NC2NC(=O)NC2N1

> <MMDid>
37708

> <Molecular_Formula>
C4H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.049076

$$$$

  SciTegic01210910592D

 28 30  0  0  0  0            999 V2000
    0.0560    1.3790    0.0000 C   0  0
    0.4680    2.0930    0.0000 N   0  0
    1.2930    2.0930    0.0000 C   0  0
    1.7060    1.3790    0.0000 C   0  0
    1.2930    0.6640    0.0000 C   0  0
    1.7060   -0.0500    0.0000 C   0  0
    2.5300   -0.0500    0.0000 C   0  0
    2.9430    0.6640    0.0000 C   0  0
    2.5300    1.3790    0.0000 C   0  0
    2.9430    2.0930    0.0000 N   0  0
    1.2930   -0.7650    0.0000 C   0  0
    1.7060   -1.4790    0.0000 O   0  0
    0.4680   -0.7650    0.0000 N   0  0
    0.0560   -0.0500    0.0000 C   0  0
    0.0560   -1.4790    0.0000 C   0  0
   -0.7700   -1.4790    0.0000 C   0  0
   -1.2540   -0.8120    0.0000 C   0  0
   -2.0390   -1.0670    0.0000 C   0  0
   -2.7540   -0.6540    0.0000 C   0  0
   -3.4680   -1.0670    0.0000 C   0  0
   -3.4680   -1.8920    0.0000 C   0  0
   -2.7540   -2.3040    0.0000 C   0  0
   -2.0390   -1.8920    0.0000 C   0  0
   -1.2540   -2.1470    0.0000 N   0  0
   -1.0000   -2.9310    0.0000 C   0  0
    0.0560    2.8080    0.0000 C   0  0
    0.4680    3.5220    0.0000 C   0  0
   -0.7700    2.8080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  6 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03534

> <Synonyms>
3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide

> <Origin>
Drug

> <PreferredName>
3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide

> <Canonical_Smiles>
CN(Cc1cc(ccc1N)C(=O)N(C)Cc2cc3ccccc3n2C)C(=O)C

> <MMDid>
37709

> <Molecular_Formula>
C22H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.205576

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    2.9210   -2.1740    0.0000 O   0  0
    2.3690   -1.5610    0.0000 C   0  0
    2.6240   -0.7760    0.0000 C   0  0
    3.4080   -0.5210    0.0000 C   0  0
    3.4080    0.3040    0.0000 C   0  0
    2.6240    0.5590    0.0000 C   0  0
    2.1390   -0.1090    0.0000 N   0  0
    1.3140   -0.1090    0.0000 C   0  0
    0.9010   -0.8230    0.0000 O   0  0
    0.9010    0.6060    0.0000 C   0  0
    1.2370    1.3590    0.0000 C   0  0
    0.6240    1.9110    0.0000 C   0  0
   -0.0910    1.4990    0.0000 C   0  0
    0.0810    0.6920    0.0000 N   0  0
   -0.4710    0.0790    0.0000 C   0  0
   -0.2160   -0.7060    0.0000 O   0  0
   -1.2780    0.2500    0.0000 O   0  0
   -1.8300   -0.3630    0.0000 C   0  0
   -2.6370   -0.1910    0.0000 C   0  0
   -2.8920    0.5930    0.0000 C   0  0
   -3.6990    0.7650    0.0000 C   0  0
   -4.2510    0.1520    0.0000 C   0  0
   -3.9960   -0.6330    0.0000 C   0  0
   -3.1890   -0.8040    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03535

> <Synonyms>
Z-Pro-Prolinal

> <Origin>
Drug

> <PreferredName>
Z-Pro-Prolinal

> <Canonical_Smiles>
O=CC1CCCN1C(=O)C2CCCN2C(=O)OCc3ccccc3

> <MMDid>
37710

> <Molecular_Formula>
C18H22N2O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.157958

$$$$

  SciTegic01210910592D

 27 27  0  0  1  0            999 V2000
    2.6460   -1.4060    0.0000 C   0  0
    1.9320   -1.8180    0.0000 C   0  0
    1.2170   -1.4060    0.0000 N   0  0
    1.2170   -0.5810    0.0000 C   0  0
    1.9320   -0.1680    0.0000 O   0  0
    0.5030   -0.1680    0.0000 C   0  0
   -0.2120   -0.5810    0.0000 C   0  0
   -0.2120   -1.4060    0.0000 C   0  0
   -0.9260   -1.8180    0.0000 C   0  0
   -0.9260   -2.6430    0.0000 N   0  0
   -1.6410   -3.0560    0.0000 C   0  0
   -2.3550   -2.6430    0.0000 N   0  0
   -1.6410   -3.8810    0.0000 N   0  0
    0.5030    0.6570    0.0000 N   0  0
   -0.2120    1.0690    0.0000 C   0  0
   -0.9260    0.6570    0.0000 O   0  0
   -0.2120    1.8940    0.0000 O   0  0
   -0.9260    2.3070    0.0000 C   0  0
   -0.9260    3.1320    0.0000 C   0  0
   -0.2120    3.5440    0.0000 C   0  0
   -0.2120    4.3690    0.0000 C   0  0
   -0.9260    4.7820    0.0000 C   0  0
   -1.6410    4.3690    0.0000 C   0  0
   -1.6410    3.5440    0.0000 C   0  0
    1.9320   -2.6430    0.0000 C   0  0
    1.2170   -3.0560    0.0000 C   0  0
    2.6460   -3.0560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03536

> <Synonyms>
Benzoyl-Arginine-Alanine-Methyl Ketone

> <Origin>
Drug

> <PreferredName>
Benzoyl-Arginine-Alanine-Methyl Ketone

> <Canonical_Smiles>
CC(NC(=O)C(CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)C

> <MMDid>
37711

> <Molecular_Formula>
C18H29N5O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.221955

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -1.8180   -1.5390    0.0000 N   0  0
   -1.0110   -1.3670    0.0000 C   0  0
   -0.4590   -1.9800    0.0000 C   0  0
   -0.7140   -2.7650    0.0000 O   0  0
   -0.7560   -0.5820    0.0000 C   0  0
    0.0280   -0.3280    0.0000 N   0  0
    0.0280    0.4980    0.0000 C   0  0
    0.6960    0.9820    0.0000 C   0  0
    1.4500    0.6470    0.0000 C   0  0
    1.5360   -0.1740    0.0000 C   0  0
    2.2890   -0.5090    0.0000 C   0  0
    2.9570   -0.0240    0.0000 C   0  0
    3.7100   -0.3600    0.0000 O   0  0
    2.8710    0.7960    0.0000 C   0  0
    2.1170    1.1320    0.0000 C   0  0
   -0.7560    0.7520    0.0000 C   0  0
   -1.0110    1.5370    0.0000 O   0  0
   -1.2410    0.0850    0.0000 N   0  0
   -2.0660    0.0850    0.0000 C   0  0
   -2.4790    0.8000    0.0000 C   0  0
   -2.0660    1.5140    0.0000 O   0  0
   -3.3040    0.8000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03537

> <Synonyms>
[4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid

> <Origin>
Drug

> <PreferredName>
[4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid

> <Canonical_Smiles>
NC(CO)C1NC(Cc2ccc(O)cc2)C(=O)N1CC(=O)O

> <MMDid>
37712

> <Molecular_Formula>
C14H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.132472

$$$$

  SciTegic01210910592D

 28 27  0  0  0  0            999 V2000
   -9.6450   -0.2060    0.0000 O   0  0
   -8.9310    0.2060    0.0000 C   0  0
   -8.2160   -0.2060    0.0000 C   0  0
   -7.5020    0.2060    0.0000 O   0  0
   -6.7880   -0.2060    0.0000 C   0  0
   -6.0730    0.2060    0.0000 C   0  0
   -5.3580   -0.2060    0.0000 O   0  0
   -4.6440    0.2060    0.0000 C   0  0
   -3.9300   -0.2060    0.0000 C   0  0
   -3.2150    0.2060    0.0000 O   0  0
   -2.5010   -0.2060    0.0000 C   0  0
   -1.7860    0.2060    0.0000 C   0  0
   -1.0720   -0.2060    0.0000 O   0  0
   -0.3570    0.2060    0.0000 C   0  0
    0.3570   -0.2060    0.0000 C   0  0
    1.0720    0.2060    0.0000 O   0  0
    1.7860   -0.2060    0.0000 C   0  0
    2.5010    0.2060    0.0000 C   0  0
    3.2150   -0.2060    0.0000 O   0  0
    3.9300    0.2060    0.0000 C   0  0
    4.6440   -0.2060    0.0000 C   0  0
    5.3580    0.2060    0.0000 O   0  0
    6.0730   -0.2060    0.0000 C   0  0
    6.7880    0.2060    0.0000 C   0  0
    7.5020   -0.2060    0.0000 O   0  0
    8.2160    0.2060    0.0000 C   0  0
    8.9310   -0.2060    0.0000 C   0  0
    9.6450    0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03538

> <Synonyms>
Nonaethylene Glycol

> <Origin>
Drug

> <PreferredName>
Nonaethylene Glycol

> <Canonical_Smiles>
OCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <MMDid>
37713

> <Molecular_Formula>
C18H38O10

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.2465

$$$$

  SciTegic01210910592D

 14 15  0  0  1  0            999 V2000
    0.4830   -1.9690    0.0000 O   0  0
    1.0350   -1.3560    0.0000 C   0  0
    0.7800   -0.5710    0.0000 C   0  0
    1.2650    0.0960    0.0000 C   0  0
    2.0900    0.0960    0.0000 O   0  0
    0.7800    0.7640    0.0000 C   0  0
    1.0350    1.5480    0.0000 O   0  0
   -0.0040    0.5090    0.0000 C   0  0
   -0.7890    0.7640    0.0000 N   0  0
   -1.2740    0.0960    0.0000 C   0  0
   -0.7890   -0.5710    0.0000 O   0  0
   -0.0040   -0.3160    0.0000 C   0  0
   -2.0990    0.0960    0.0000 N   0  0
   -2.5110    0.8110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03539

> <Synonyms>
2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

> <Origin>
Drug

> <PreferredName>
2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

> <Canonical_Smiles>
OCC1C(O)C(O)C2N=C(OC12)N=C

> <MMDid>
37714

> <Molecular_Formula>
C8H12N2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.079708

$$$$

  SciTegic01210910592D

  8  9  0  0  1  0            999 V2000
   -0.4420   -1.5440    0.0000 O   0  0
   -0.4030   -0.6870    0.0000 C   0  0
    0.4130   -0.6490    0.0000 C   0  0
    0.6010    0.1180    0.0000 C   0  0
    0.7880    0.8650    0.0000 C   0  0
   -0.0650    1.1160    0.0000 C   0  0
   -0.6500    0.2080    0.0000 C   0  0
   -0.2420    0.5710    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03540

> <Synonyms>
Norcamphor

> <Origin>
Drug

> <PreferredName>
Norcamphor

> <Canonical_Smiles>
O=C1CC2CCC1C2

> <MMDid>
37715

> <Molecular_Formula>
C7H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.073165

$$$$

  SciTegic01210910592D

 35 37  0  0  1  0            999 V2000
    4.9400   -3.1590    0.0000 N   0  0
    4.2260   -2.7460    0.0000 C   0  0
    4.2260   -1.9210    0.0000 N   0  0
    3.5110   -1.5090    0.0000 C   0  0
    3.5110   -0.6840    0.0000 O   0  0
    2.7970   -1.9210    0.0000 C   0  0
    2.0820   -1.5090    0.0000 C   0  0
    1.3680   -1.9210    0.0000 C   0  0
    0.6530   -1.5090    0.0000 C   0  0
    0.6530   -0.6840    0.0000 N   0  0
    1.3680   -0.2710    0.0000 C   0  0
    2.0820   -0.6840    0.0000 C   0  0
    2.7970   -1.0960    0.0000 C   0  0
   -0.0610   -0.2710    0.0000 C   0  0
   -0.0610    0.5540    0.0000 C   0  0
   -0.7760    0.9660    0.0000 C   0  0
   -1.4900    0.5540    0.0000 C   0  0
   -1.4900   -0.2710    0.0000 C   0  0
   -0.7760   -0.6840    0.0000 C   0  0
   -2.2050    0.9660    0.0000 C   0  0
   -2.9190    0.5540    0.0000 O   0  0
   -2.2050    1.7910    0.0000 N   0  0
   -2.9190    2.2040    0.0000 C   0  0
   -2.9190    3.0290    0.0000 C   0  0
   -3.6340    3.4410    0.0000 C   0  0
   -3.6340    4.2660    0.0000 C   0  0
   -2.9190    4.6790    0.0000 O   0  0
   -4.3480    4.6790    0.0000 O   0  0
   -3.6340    1.7910    0.0000 C   0  0
   -3.6340    0.9660    0.0000 O   0  0
   -4.3480    2.2040    0.0000 O   0  0
    1.3680   -2.7460    0.0000 C   0  0
    2.0820   -3.1590    0.0000 C   0  0
    2.7970   -2.7460    0.0000 C   0  0
    3.5110   -3.1590    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 35  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 34  2  0
  7  8  2  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  3  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03541

> <Synonyms>
10-Propargyl-5,8-Dideazafolic Acid

> <Origin>
Drug

> <PreferredName>
10-Propargyl-5,8-Dideazafolic Acid

> <Canonical_Smiles>
NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)ccc2N1

> <MMDid>
37716

> <Molecular_Formula>
C24H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.164835

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
   -0.2230   -2.1910    0.0000 O   0  0
   -0.2230   -1.3660    0.0000 C   0  0
    0.4910   -0.9540    0.0000 C   0  0
    1.2060   -1.3660    0.0000 O   0  0
    0.4910   -0.1290    0.0000 C   0  0
    1.2060    0.2840    0.0000 O   0  0
   -0.2230    0.2840    0.0000 C   0  0
   -0.2230    1.1090    0.0000 O   0  0
    0.4910    1.5210    0.0000 P   0  0
    0.0790    2.2360    0.0000 O   0  0
    0.9040    0.8070    0.0000 O   0  5
    1.2060    1.9340    0.0000 O   0  5
   -0.9380   -0.1290    0.0000 C   0  0
   -1.6520    0.2840    0.0000 O   0  0
   -0.9380   -0.9540    0.0000 C   0  0
   -1.6520   -1.3660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03542

> <Synonyms>
L-Myo-Inositol-1-Phosphate

> <Origin>
Drug

> <PreferredName>
L-Myo-Inositol-1-Phosphate

> <Canonical_Smiles>
OC1C(O)C(O)C(OP(=O)([O-])[O-])C(O)C1O

> <MMDid>
37717

> <Molecular_Formula>
C6H11O9P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
258.012974

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   -0.8080   -0.6460    0.0000 O   0  0
   -0.0930   -0.2330    0.0000 C   0  0
   -0.0930    0.5920    0.0000 C   0  0
   -0.8080    1.0040    0.0000 N   0  0
   -0.8080    1.8290    0.0000 C   0  0
   -0.0930    2.2420    0.0000 C   0  0
   -0.0930    3.0670    0.0000 C   0  0
   -0.8080    3.4790    0.0000 C   0  0
   -1.5220    3.0670    0.0000 C   0  0
   -1.5220    2.2420    0.0000 C   0  0
   -2.2370    1.8290    0.0000 C   0  0
   -2.2370    1.0040    0.0000 O   0  0
   -2.9510    2.2420    0.0000 O   0  0
    0.6210   -0.6460    0.0000 C   0  0
    1.3360   -0.2330    0.0000 O   0  0
    0.6210   -1.4710    0.0000 C   0  0
   -0.0930   -1.8830    0.0000 O   0  0
    1.3360   -1.8830    0.0000 C   0  0
    1.3360   -2.7080    0.0000 O   0  0
    2.0500   -3.1210    0.0000 P   0  0
    2.4630   -2.4060    0.0000 O   0  0
    1.6380   -3.8350    0.0000 O   0  0
    2.7650   -3.5330    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03543

> <Synonyms>
1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate

> <Origin>
Drug

> <PreferredName>
1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate

> <Canonical_Smiles>
OC(CNc1ccccc1C(=O)O)C(O)C(O)COP(=O)(O)O

> <MMDid>
37718

> <Molecular_Formula>
C12H18NO9P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.071921

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
    0.9780    0.9570    0.0000 N   0  0
    0.8220    0.1470    0.0000 C   0  0
    0.0420   -0.1230    0.0000 C   0  0
   -0.5810    0.4170    0.0000 S   0  0
   -1.3610    0.1470    0.0000 P   0  0
   -1.0910   -0.6320    0.0000 O   0  0
   -1.6310    0.9270    0.0000 O   0  0
   -2.1400   -0.1230    0.0000 O   0  0
    1.4460   -0.3930    0.0000 C   0  0
    1.2900   -1.2030    0.0000 O   0  0
    2.2250   -0.1230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03544

> <Synonyms>
S-Phosphocysteine

> <Origin>
Drug

> <PreferredName>
S-Phosphocysteine

> <Canonical_Smiles>
NC(CSP(=O)(O)O)C(=O)O

> <MMDid>
37719

> <Molecular_Formula>
C3H8NO5PS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.986082

$$$$

  SciTegic01210910592D

 38 39  0  0  1  0            999 V2000
   -2.4820   -3.1910    0.0000 N   0  0
   -2.4820   -2.3660    0.0000 C   0  0
   -1.7670   -1.9540    0.0000 N   0  0
   -1.7670   -1.1290    0.0000 C   0  0
   -1.0530   -0.7160    0.0000 N   0  0
   -2.4820   -0.7160    0.0000 C   0  0
   -2.4820    0.1090    0.0000 C   0  0
   -1.7670    0.5210    0.0000 C   0  0
   -1.7670    1.3460    0.0000 C   0  0
   -1.0530    1.7590    0.0000 C   0  0
   -0.3380    1.3460    0.0000 C   0  0
   -0.3380    0.5210    0.0000 C   0  0
    0.3760    0.1090    0.0000 C   0  0
    1.0900    0.5210    0.0000 C   0  0
    1.0900    1.3460    0.0000 C   0  0
    0.3760    1.7590    0.0000 C   0  0
    1.8050    0.1090    0.0000 C   0  0
    2.5200    0.5210    0.0000 O   0  0
    1.8050   -0.7160    0.0000 N   0  0
    2.5200   -1.1290    0.0000 C   0  0
    2.5200   -1.9540    0.0000 C   0  0
    3.2340   -2.3660    0.0000 C   0  0
    3.2340   -3.1910    0.0000 C   0  0
    2.5200   -3.6040    0.0000 O   0  0
    3.9480   -3.6040    0.0000 O   0  0
    3.2340   -0.7160    0.0000 C   0  0
    3.2340    0.1090    0.0000 O   0  0
    3.9480   -1.1290    0.0000 O   0  0
   -1.0530    2.5840    0.0000 C   0  0
   -1.8780    2.5840    0.0000 O   0  0
   -0.2280    2.5840    0.0000 O   0  0
   -1.0530    3.4090    0.0000 C   0  0
   -1.8780    3.4090    0.0000 F   0  0
   -0.2280    3.4090    0.0000 F   0  0
   -1.0530    4.2340    0.0000 F   0  0
   -3.1960   -1.1290    0.0000 C   0  0
   -3.9110   -0.7160    0.0000 O   0  0
   -3.1960   -1.9540    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 38  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 36  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 29  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 36 37  2  0
 36 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03546

> <Synonyms>
10-CF3C(OH)2-DDACTHF

> <Origin>
Drug

> <PreferredName>
10-CF3C(OH)2-DDACTHF

> <Canonical_Smiles>
NC1NC(N)C(CCCC(c2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O)C(O)(O)C(F)(F)F)C(=O)N1

> <MMDid>
37720

> <Molecular_Formula>
C22H30F3N5O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
8

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.2046496

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    0.4340   -2.5330    0.0000 O   0  0
    0.4340   -1.7080    0.0000 C   0  0
   -0.2810   -1.2950    0.0000 C   0  0
   -0.9950   -1.7080    0.0000 O   0  0
   -0.2810   -0.4700    0.0000 C   0  0
    0.4340   -0.0580    0.0000 O   0  0
    0.4340    0.7670    0.0000 C   0  0
    0.9940    1.3720    0.0000 O   0  0
   -0.2810    1.1800    0.0000 C   0  0
   -0.9950    0.7670    0.0000 C   0  0
   -1.7100    1.1800    0.0000 O   0  0
   -0.9950   -0.0580    0.0000 C   0  0
   -1.7100   -0.4700    0.0000 O   0  0
    1.2380    0.9500    0.0000 C   0  0
    1.4820    1.7380    0.0000 O   0  0
    1.7990    0.3450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03548

> <Synonyms>
3-Deoxy-D-Manno-Oct-2-Ulosonic Acid

> <Origin>
Drug

> <PreferredName>
3-Deoxy-D-Manno-Oct-2-Ulosonic Acid

> <Canonical_Smiles>
OCC(O)C1OC(O)(CC(O)C1O)C(=O)O

> <MMDid>
37721

> <Molecular_Formula>
C8H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.06887

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    2.1320   -4.4720    0.0000 O   0  5
    2.6840   -3.8590    0.0000 N   0  3
    3.4910   -4.0310    0.0000 O   0  0
    2.4290   -3.0750    0.0000 C   0  0
    2.9810   -2.4620    0.0000 C   0  0
    2.7260   -1.6770    0.0000 C   0  0
    1.9190   -1.5050    0.0000 C   0  0
    1.6640   -0.7210    0.0000 N   0  0
    0.8570   -0.5490    0.0000 C   0  0
    0.3050   -1.1620    0.0000 O   0  0
    0.6020    0.2360    0.0000 C   0  0
   -0.2050    0.4070    0.0000 C   0  0
   -0.4600    1.1920    0.0000 C   0  0
   -1.2670    1.3630    0.0000 C   0  0
   -1.5220    2.1480    0.0000 C   0  0
   -1.0370    2.8150    0.0000 S   0  0
   -1.5220    3.4830    0.0000 C   0  0
   -2.3060    3.2280    0.0000 C   0  0
   -3.0910    3.4830    0.0000 N   0  0
   -3.5760    2.8150    0.0000 C   0  0
   -4.4010    2.8150    0.0000 O   0  0
   -3.0910    2.1480    0.0000 N   0  0
   -2.3060    2.4030    0.0000 C   0  0
    1.3670   -2.1180    0.0000 C   0  0
    1.6220   -2.9030    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 25  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 24  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 23  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03549

> <Synonyms>
Biotinyl P-Nitroaniline

> <Origin>
Drug

> <PreferredName>
Biotinyl P-Nitroaniline

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(NC(=O)CCCCC2SCC3NC(=O)NC23)cc1

> <MMDid>
37722

> <Molecular_Formula>
C16H20N4O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.120527

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    2.5760   -1.1430    0.0000 C   0  0
    1.7880   -1.3860    0.0000 C   0  0
    2.5760   -1.6300    0.0000 C   0  0
    1.3030   -0.7190    0.0000 S   0  0
    0.5180   -0.9740    0.0000 C   0  0
   -0.3070   -0.9740    0.0000 C   0  0
   -0.8900   -0.3910    0.0000 N   0  0
   -0.6770    0.4060    0.0000 C   0  0
    0.1200    0.6200    0.0000 O   0  0
   -1.2600    0.9900    0.0000 C   0  0
   -1.0470    1.7860    0.0000 C   0  0
   -1.6300    2.3700    0.0000 C   0  0
   -1.4160    3.1670    0.0000 C   0  0
   -0.6200    3.3800    0.0000 N   0  0
   -2.0000    3.7500    0.0000 C   0  0
   -2.7970    3.5370    0.0000 O   0  0
   -1.7860    4.5470    0.0000 O   0  0
   -0.3070   -1.7990    0.0000 C   0  0
   -0.8900   -2.3820    0.0000 O   0  0
    0.5180   -1.7990    0.0000 N   0  0
    1.3030   -2.0540    0.0000 C   0  0
    1.5580   -2.8390    0.0000 C   0  0
    2.3640   -3.0100    0.0000 O   0  0
    1.0060   -3.4520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 21  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03550

> <Synonyms>
Isopenicillin N

> <Origin>
Drug

> <PreferredName>
Isopenicillin N

> <Canonical_Smiles>
CC1(C)SC2C(NC(=O)CCCC(N)C(=O)O)C(=O)N2C1C(=O)O

> <MMDid>
37723

> <Molecular_Formula>
C14H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.115108

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.8020    0.3580    0.0000 O   0  0
    2.7150   -0.4630    0.0000 C   0  0
    1.9620   -0.7980    0.0000 C   0  0
    1.2470   -0.3860    0.0000 C   0  0
    0.6340   -0.9380    0.0000 N   0  0
    0.9700   -1.6920    0.0000 C   0  0
    1.7900   -1.6050    0.0000 C   0  0
    2.3420   -2.2180    0.0000 O   0  0
   -0.1730   -0.7660    0.0000 C   0  0
   -0.4280    0.0180    0.0000 C   0  0
    0.0570    0.6860    0.0000 C   0  0
   -0.4280    1.3530    0.0000 N   0  0
   -1.2120    1.0980    0.0000 C   0  0
   -1.2120    0.2730    0.0000 C   0  0
   -1.9270   -0.1390    0.0000 N   0  0
   -2.6420    0.2730    0.0000 C   0  0
   -2.6420    1.0980    0.0000 N   0  0
   -1.9270    1.5110    0.0000 C   0  0
   -1.9270    2.3360    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03551

> <Synonyms>
4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol

> <Origin>
Drug

> <PreferredName>
4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol

> <Canonical_Smiles>
OCC1CN(CC2=CNC3C2N=CNC3=O)CC1O

> <MMDid>
37724

> <Molecular_Formula>
C12H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.137891

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.5580    0.0000 I   0  0
    0.1590   -0.7330    0.0000 C   0  0
    0.8730   -0.3210    0.0000 C   0  0
    0.8730    0.5040    0.0000 N   0  0
    0.1590    0.9170    0.0000 C   0  0
    0.1590    1.7420    0.0000 O   0  0
   -0.5560    0.5040    0.0000 N   0  0
   -0.5560   -0.3210    0.0000 C   0  0
   -1.2700   -0.7330    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03554

> <Synonyms>
5-Iodouracil

> <Origin>
Drug

> <PreferredName>
5-Iodouracil

> <Canonical_Smiles>
IC1=CNC(=O)NC1=O

> <MMDid>
37725

> <Molecular_Formula>
C4H3IN2O2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.923921

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    2.8000   -2.2740    0.0000 C   0  0
    3.2120   -1.5590    0.0000 C   0  0
    4.0370   -1.5590    0.0000 C   0  0
    4.4500   -0.8450    0.0000 C   0  0
    4.0370   -0.1300    0.0000 C   0  0
    3.2120   -0.1300    0.0000 C   0  0
    2.8000   -0.8450    0.0000 C   0  0
    1.9750   -0.8450    0.0000 O   0  0
    1.5620   -0.1300    0.0000 C   0  0
    1.9750    0.5840    0.0000 C   0  0
    1.5620    1.2980    0.0000 C   0  0
    0.7370    1.2980    0.0000 C   0  0
    0.3250    0.5840    0.0000 C   0  0
    0.7370   -0.1300    0.0000 C   0  0
    0.3250   -0.8450    0.0000 O   0  5
   -0.5000    0.5840    0.0000 C   0  0
   -0.9850    1.2510    0.0000 N   0  0
   -1.7700    0.9960    0.0000 C   0  0
   -2.4840    1.4090    0.0000 C   0  0
   -3.1990    0.9960    0.0000 C   0  0
   -3.9130    1.4090    0.0000 F   0  0
   -3.1990    0.1720    0.0000 C   0  0
   -2.4840   -0.2410    0.0000 C   0  0
   -1.7700    0.1720    0.0000 C   0  0
   -0.9850   -0.0830    0.0000 N   0  0
   -3.9130   -0.2410    0.0000 C   0  0
   -3.9130   -1.0660    0.0000 N   0  0
   -4.6280    0.1720    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
M  CHG  2  15  -1  28   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03555

> <Synonyms>
CRA_11092

> <Origin>
Drug

> <PreferredName>
CRA_11092

> <Canonical_Smiles>
CC1CCCCC1Oc2cccc(c2[O-])c3nc4cc(F)c(cc4[nH]3)C(=[NH2+])N

> <MMDid>
37726

> <Molecular_Formula>
C21H23FN4O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.1805042

$$$$

  SciTegic01210910592D

 27 26  0  0  0  0            999 V2000
   -9.2880   -0.1990    0.0000 C   0  0
   -8.5740    0.2140    0.0000 C   0  0
   -7.8590   -0.1990    0.0000 O   0  0
   -7.1450    0.2140    0.0000 C   0  0
   -6.4300   -0.1990    0.0000 C   0  0
   -5.7160    0.2140    0.0000 O   0  0
   -5.0010   -0.1990    0.0000 C   0  0
   -4.2870    0.2140    0.0000 C   0  0
   -3.5720   -0.1990    0.0000 O   0  0
   -2.8580    0.2140    0.0000 C   0  0
   -2.1430   -0.1990    0.0000 C   0  0
   -1.4290    0.2140    0.0000 O   0  0
   -0.7140   -0.1990    0.0000 C   0  0
    0.0000    0.2140    0.0000 C   0  0
    0.7140   -0.1990    0.0000 O   0  0
    1.4290    0.2140    0.0000 C   0  0
    2.1430   -0.1990    0.0000 C   0  0
    2.8580    0.2140    0.0000 O   0  0
    3.5720   -0.1990    0.0000 C   0  0
    4.2870    0.2140    0.0000 C   0  0
    5.0010   -0.1990    0.0000 O   0  0
    5.7160    0.2140    0.0000 C   0  0
    6.4300   -0.1990    0.0000 C   0  0
    7.1450    0.2140    0.0000 O   0  0
    7.8590   -0.1990    0.0000 C   0  0
    8.5740    0.2140    0.0000 C   0  0
    9.2880   -0.1990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03556

> <Synonyms>
2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400

> <Origin>
Drug

> <PreferredName>
2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400

> <Canonical_Smiles>
CCOCCOCCOCCOCCOCCOCCOCCOCCO

> <MMDid>
37727

> <Molecular_Formula>
C18H38O9

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.251585

$$$$

  SciTegic01210910592D

 57 58  0  0  1  0            999 V2000
    5.0440    6.2140    0.0000 N   0  0
    4.3300    6.6270    0.0000 C   0  0
    4.3300    7.4520    0.0000 O   0  0
    3.6150    6.2140    0.0000 C   0  0
    2.9010    6.6270    0.0000 C   0  0
    2.9010    7.4520    0.0000 S   0  0
    3.6150    5.3900    0.0000 N   0  0
    2.9010    4.9770    0.0000 C   0  0
    2.1860    5.3900    0.0000 O   0  0
    2.9010    4.1520    0.0000 C   0  0
    2.1860    3.7400    0.0000 C   0  0
    2.1860    2.9140    0.0000 C   0  0
    1.4720    2.5020    0.0000 C   0  0
    1.4720    1.6770    0.0000 C   0  0
    0.7570    1.2640    0.0000 N   0  0
    0.7570    0.4400    0.0000 C   0  0
    1.4720    0.0270    0.0000 O   0  0
    0.0430    0.0270    0.0000 C   0  0
   -0.6720    0.4400    0.0000 C   0  0
   -0.6720    1.2640    0.0000 C   0  0
    0.0430    1.6770    0.0000 C   0  0
    0.0430    2.5020    0.0000 C   0  0
   -0.6720    2.9140    0.0000 C   0  0
   -1.3860    2.5020    0.0000 C   0  0
   -1.3860    1.6770    0.0000 C   0  0
   -0.6720    3.7400    0.0000 C   0  0
   -1.4970    3.7400    0.0000 F   0  0
    0.1530    3.7400    0.0000 F   0  0
   -0.6720    4.5640    0.0000 P   0  0
   -1.4970    4.5640    0.0000 O   0  0
    0.1530    4.5640    0.0000 O   0  0
   -0.6720    5.3900    0.0000 O   0  0
    0.0430   -0.7980    0.0000 N   0  0
   -0.6720   -1.2100    0.0000 C   0  0
   -1.3860   -0.7980    0.0000 O   0  0
   -0.6720   -2.0350    0.0000 C   0  0
    0.0430   -2.4480    0.0000 C   0  0
    0.0430   -3.2730    0.0000 C   0  0
   -0.6720   -3.6860    0.0000 O   0  0
    0.7570   -3.6860    0.0000 O   0  0
   -1.3860   -2.4480    0.0000 N   0  0
   -1.3860   -3.2730    0.0000 C   0  0
   -0.9740   -3.9880    0.0000 O   0  0
   -2.1000   -3.6860    0.0000 C   0  0
   -2.1000   -4.5100    0.0000 C   0  0
   -2.8150   -4.9230    0.0000 C   0  0
   -2.8150   -5.7480    0.0000 C   0  0
   -2.1000   -6.1600    0.0000 C   0  0
   -1.3860   -5.7480    0.0000 C   0  0
   -1.3860   -4.9230    0.0000 C   0  0
   -2.1000   -6.9860    0.0000 C   0  0
   -1.2760   -6.9860    0.0000 F   0  0
   -2.9260   -6.9860    0.0000 F   0  0
   -2.1000   -7.8100    0.0000 P   0  0
   -1.2760   -7.8100    0.0000 O   0  0
   -2.9260   -7.8100    0.0000 O   0  0
   -2.1000   -8.6360    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 33  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 50  2  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 48 51  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03557

> <Synonyms>
N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic Acid

> <Origin>
Drug

> <PreferredName>
N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic Acid

> <Canonical_Smiles>
NC(=O)C(CS)NC(=O)CCCCCNC(=O)C(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O

> <MMDid>
37728

> <Molecular_Formula>
C32H41F4N5O13P2S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
13

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.1832978

$$$$

  SciTegic01210910592D

 34 35  0  0  1  0            999 V2000
    2.3610   -3.9780    0.0000 O   0  0
    3.1680   -3.8070    0.0000 C   0  0
    3.7200   -4.4200    0.0000 O   0  0
    3.4230   -3.0220    0.0000 C   0  0
    2.8710   -2.4090    0.0000 C   0  0
    3.1260   -1.6250    0.0000 N   0  0
    2.5740   -1.0120    0.0000 C   0  0
    1.7670   -1.1830    0.0000 O   0  0
    2.8280   -0.2270    0.0000 C   0  0
    3.6130    0.0280    0.0000 C   0  0
    3.6130    0.8530    0.0000 C   0  0
    2.8280    1.1080    0.0000 C   0  0
    2.3440    0.4400    0.0000 N   0  0
    1.5190    0.4400    0.0000 S   0  0
    1.5190   -0.3840    0.0000 O   0  0
    1.5190    1.2660    0.0000 O   0  0
    0.6940    0.4400    0.0000 C   0  0
    0.2810    1.1550    0.0000 C   0  0
   -0.5440    1.1550    0.0000 C   0  0
   -0.9560    0.4400    0.0000 C   0  0
   -0.5440   -0.2740    0.0000 C   0  0
    0.2810   -0.2740    0.0000 C   0  0
   -1.7810    0.4400    0.0000 C   0  0
   -2.1940   -0.2740    0.0000 O   0  0
   -2.1940    1.1550    0.0000 N   0  0
   -3.0190    1.1550    0.0000 C   0  0
   -3.4310    1.8700    0.0000 C   0  0
   -4.2560    1.8700    0.0000 C   0  0
   -4.6690    2.5840    0.0000 C   0  0
   -4.2560    3.2980    0.0000 O   0  0
   -5.4940    2.5840    0.0000 O   0  0
   -3.4310    0.4400    0.0000 C   0  0
   -3.0190   -0.2740    0.0000 O   0  0
   -4.2560    0.4400    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 23  1  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 32  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03558

> <Synonyms>
Sp-876

> <Origin>
Drug

> <PreferredName>
Sp-876

> <Canonical_Smiles>
OC(=O)CCNC(=O)C1CCCN1S(=O)(=O)c2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
37729

> <Molecular_Formula>
C20H25N3O10S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.126068

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
   -0.7400   -2.6390    0.0000 O   0  0
   -1.2920   -2.0260    0.0000 C   0  0
   -1.0380   -1.2410    0.0000 C   0  0
   -0.2530   -0.9860    0.0000 O   0  0
   -0.2530   -0.1610    0.0000 C   0  0
   -1.0380    0.0940    0.0000 C   0  0
   -1.5220   -0.5740    0.0000 C   0  0
   -2.3470   -0.5740    0.0000 O   0  0
    0.4150    0.3240    0.0000 N   0  0
    1.1680   -0.0120    0.0000 C   0  0
    1.8360    0.4730    0.0000 C   0  0
    1.7490    1.2930    0.0000 C   0  0
    2.4170    1.7780    0.0000 O   0  0
    0.9960    1.6290    0.0000 N   0  0
    0.3280    1.1440    0.0000 C   0  0
   -0.4250    1.4800    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03562

> <Synonyms>
Tetrahydrodeoxyuridine

> <Origin>
Drug

> <PreferredName>
Tetrahydrodeoxyuridine

> <Canonical_Smiles>
OCC1OC(CC1O)N2CCC(=O)NC2=O

> <MMDid>
37730

> <Molecular_Formula>
C9H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.090273

$$$$

  SciTegic01210910592D

 14 13  0  0  0  0            999 V2000
    4.6440    0.2060    0.0000 C   0  0
    3.9300   -0.2060    0.0000 C   0  0
    3.2150    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -4.6440   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03563

> <Synonyms>
Tetradecane

> <Origin>
Drug

> <PreferredName>
Tetradecane

> <Canonical_Smiles>
CCCCCCCCCCCCCC

> <MMDid>
37731

> <Molecular_Formula>
C14H30

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.23475

$$$$

  SciTegic01210910592D

 31 30  0  0  1  0            999 V2000
    6.4770    1.0640    0.0000 C   0  0
    5.9450    0.4330    0.0000 C   0  0
    5.1330    0.5790    0.0000 C   0  0
    4.6000   -0.0520    0.0000 C   0  0
    3.7880    0.0940    0.0000 C   0  0
    3.2560   -0.5370    0.0000 C   0  0
    2.4440   -0.3910    0.0000 C   0  0
    1.9120   -1.0220    0.0000 C   0  0
    1.1000   -0.8760    0.0000 O   0  0
    0.5680   -1.5070    0.0000 C   0  0
   -0.2440   -1.3610    0.0000 C   0  0
   -0.5240   -0.5850    0.0000 C   0  0
    0.0080    0.0450    0.0000 O   0  0
   -0.2720    0.8210    0.0000 P   0  0
   -1.0480    0.5410    0.0000 O   0  0
    0.5040    1.1010    0.0000 O   0  0
   -0.5520    1.5970    0.0000 O   0  0
   -0.0200    2.2280    0.0000 C   0  0
   -0.3000    3.0040    0.0000 C   0  0
    0.2320    3.6340    0.0000 N   0  0
   -0.7760   -1.9920    0.0000 O   0  0
   -1.5880   -1.8460    0.0000 P   0  0
   -1.7340   -2.6580    0.0000 O   0  0
   -1.4420   -1.0340    0.0000 O   0  0
   -2.4000   -1.7010    0.0000 C   0  0
   -2.6800   -0.9250    0.0000 C   0  0
   -3.4920   -0.7790    0.0000 C   0  0
   -3.7720   -0.0030    0.0000 C   0  0
   -4.5840    0.1420    0.0000 C   0  0
   -4.8640    0.9180    0.0000 C   0  0
   -5.6760    1.0640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03565

> <Synonyms>
1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine

> <Origin>
Drug

> <PreferredName>
1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine

> <Canonical_Smiles>
CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC

> <MMDid>
37732

> <Molecular_Formula>
C20H45NO8P2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.262043

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
    0.4120   -0.8930    0.0000 C   0  0
    0.0000   -0.1790    0.0000 N   0  3
   -0.7140   -0.5910    0.0000 C   0  0
   -1.4290   -0.1790    0.0000 O   0  0
    0.7140    0.2340    0.0000 C   0  0
    1.4290   -0.1790    0.0000 O   0  0
   -0.4120    0.5360    0.0000 C   0  0
    0.0000    1.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  2  7  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03570

> <Synonyms>
Tris-Hydroxymethyl-Methyl-Ammonium

> <Origin>
Drug

> <PreferredName>
Tris-Hydroxymethyl-Methyl-Ammonium

> <Canonical_Smiles>
C[N+](CO)(CO)CO

> <MMDid>
37733

> <Molecular_Formula>
C4H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
122.082268

$$$$

  SciTegic01210910592D

 29 32  0  0  0  0            999 V2000
    5.0590   -0.0160    0.0000 N   0  0
    4.3440    0.3970    0.0000 C   0  0
    4.3440    1.2220    0.0000 N   0  0
    3.6300    1.6340    0.0000 C   0  0
    3.6300    2.4590    0.0000 O   0  0
    2.9150    1.2220    0.0000 C   0  0
    2.1310    1.4770    0.0000 N   0  0
    1.6460    0.8090    0.0000 N   0  0
    2.1310    0.1420    0.0000 N   0  0
    2.9150    0.3970    0.0000 C   0  0
    3.6300   -0.0160    0.0000 N   0  0
    0.8210    0.8090    0.0000 C   0  0
    0.4080    1.5240    0.0000 C   0  0
   -0.4170    1.5240    0.0000 C   0  0
   -0.8290    0.8090    0.0000 C   0  0
   -0.4170    0.0950    0.0000 C   0  0
    0.4080    0.0950    0.0000 C   0  0
   -0.8290   -0.6200    0.0000 C   0  0
   -0.4170   -1.3340    0.0000 O   0  0
   -1.6540   -0.6200    0.0000 N   0  0
   -2.0670   -1.3340    0.0000 C   0  0
   -2.8920   -1.3340    0.0000 C   0  0
   -3.3040   -0.6200    0.0000 C   0  0
   -4.1290   -0.6200    0.0000 C   0  0
   -4.5420    0.0950    0.0000 Cl  0  0
   -4.5420   -1.3340    0.0000 C   0  0
   -4.1290   -2.0490    0.0000 C   0  0
   -4.5420   -2.7630    0.0000 Cl  0  0
   -3.3040   -2.0490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 29  2  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03571

> <Synonyms>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide

> <Origin>
Drug

> <PreferredName>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide

> <Canonical_Smiles>
Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4

> <MMDid>
37734

> <Molecular_Formula>
C18H13Cl2N7O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.05077842

$$$$

  SciTegic01210910592D

 23 25  0  0  1  0            999 V2000
    3.3460   -2.3040    0.0000 N   0  0
    2.8620   -1.6360    0.0000 C   0  0
    3.1970   -0.8820    0.0000 O   0  0
    2.0410   -1.7220    0.0000 C   0  0
    1.4890   -1.1090    0.0000 C   0  0
    0.7350   -1.4450    0.0000 N   0  0
    0.8220   -2.2650    0.0000 C   0  0
    1.6280   -2.4370    0.0000 N   0  0
    0.0210   -1.0320    0.0000 C   0  0
   -0.6940   -1.4450    0.0000 C   0  0
   -0.6940   -2.2700    0.0000 O   0  0
    0.0210   -0.2070    0.0000 C   0  0
   -0.6940    0.2050    0.0000 C   0  0
   -0.6940    1.0300    0.0000 C   0  0
    0.0210    1.4430    0.0000 C   0  0
    0.0210    2.2680    0.0000 C   0  0
   -0.6940    2.6800    0.0000 C   0  0
   -1.4080    2.2680    0.0000 C   0  0
   -2.1230    2.6800    0.0000 C   0  0
   -2.8370    2.2680    0.0000 C   0  0
   -2.8370    1.4430    0.0000 C   0  0
   -2.1230    1.0300    0.0000 C   0  0
   -1.4080    1.4430    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 23  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03572

> <Synonyms>
FR230513

> <Origin>
Drug

> <PreferredName>
FR230513

> <Canonical_Smiles>
NC(=O)c1cn(cn1)C(CO)CCc2cccc3ccccc23

> <MMDid>
37735

> <Molecular_Formula>
C18H19N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.147727

$$$$

  SciTegic01210910592D

 26 26  0  0  1  0            999 V2000
   -3.4900   -1.7290    0.0000 C   0  0
   -3.4900   -0.9040    0.0000 C   0  0
   -4.2040   -0.4920    0.0000 C   0  0
   -2.7750   -0.4920    0.0000 C   0  0
   -2.0610   -0.9040    0.0000 C   0  0
   -1.3460   -0.4920    0.0000 N   0  0
   -0.6320   -0.9040    0.0000 C   0  0
   -0.6320   -1.7290    0.0000 O   0  0
    0.0820   -0.4920    0.0000 C   0  0
    0.0820    0.3330    0.0000 C   0  0
   -0.6320    0.7460    0.0000 C   0  0
   -0.6320    1.5710    0.0000 C   0  0
    0.0820    1.9830    0.0000 C   0  0
    0.0820    2.8080    0.0000 C   0  0
   -0.6320    3.2210    0.0000 C   0  0
   -1.3460    2.8080    0.0000 C   0  0
   -1.3460    1.9830    0.0000 C   0  0
    0.7970   -0.9040    0.0000 N   0  0
    1.5110   -0.4920    0.0000 C   0  0
    1.5110    0.3330    0.0000 O   0  0
    2.2260   -0.9040    0.0000 C   0  0
    2.2260   -1.7290    0.0000 O   0  0
    2.9400   -0.4920    0.0000 C   0  0
    3.6550   -0.9040    0.0000 C   0  0
    3.6550   -1.7290    0.0000 O   0  0
    4.3690   -0.4920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB03573
DB03691

> <Synonyms>
WRR-99
WRR-112

> <Origin>
Drug
Drug

> <PreferredName>
WRR-99

> <Canonical_Smiles>
CC(C)CCNC(=O)C(CCc1ccccc1)NC(=O)C(O)CC(=O)O

> <MMDid>
37736

> <Molecular_Formula>
C19H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.199823

$$$$

  SciTegic01210910592D

 51 56  0  0  1  0            999 V2000
    1.3260    1.3450    0.0000 C   0  0
    0.4530    1.4480    0.0000 C   0  0
    0.9060    2.1330    0.0000 O   0  0
    1.4740    4.6940    0.0000 Fe  0  0
   -0.3480    2.3580    0.0000 O   0  0
   -0.4100    1.7100    0.0000 N   0  0
   -0.8500    1.0670    0.0000 C   0  0
   -0.5470    0.3540    0.0000 C   0  0
   -0.0570   -0.5620    0.0000 C   0  0
    1.0920   -0.9470    0.0000 C   0  0
    1.0100   -0.2440    0.0000 N   0  0
    0.1800   -0.9690    0.0000 C   0  0
    0.5390   -1.8000    0.0000 O   0  0
   -1.6620   -2.0770    0.0000 C   0  0
   -1.8810   -3.2510    0.0000 N   0  0
   -1.1540   -3.8730    0.0000 C   0  0
   -0.6980   -3.1840    0.0000 O   0  0
   -0.2770   -4.1910    0.0000 C   0  0
    0.4250   -3.7080    0.0000 C   0  0
    1.2470   -3.8660    0.0000 O   0  0
   -1.0390   -4.3730    0.0000 N   0  0
   -1.8760   -3.9530    0.0000 C   0  0
   -1.7710   -4.8550    0.0000 O   0  0
   -2.5090   -3.1280    0.0000 C   0  0
   -2.7230   -2.1040    0.0000 N   0  0
   -2.4580   -0.9400    0.0000 C   0  0
   -3.1100   -1.4790    0.0000 O   0  0
   -1.5870   -0.0040    0.0000 C   0  0
   -1.5490    0.7450    0.0000 C   0  0
   -1.6350    1.5170    0.0000 C   0  0
   -1.4330    2.2860    0.0000 C   0  0
    0.3890    3.0520    0.0000 N   0  0
   -0.0030    3.4930    0.0000 O   0  0
   -0.4360    3.0520    0.0000 C   0  0
   -0.8480    3.7670    0.0000 O   0  0
   -0.8480    2.3380    0.0000 C   0  0
   -0.6630   -0.0500    0.0000 N   0  0
    0.5050   -0.1630    0.0000 C   0  0
    0.7700    0.5780    0.0000 O   0  0
    1.5400   -0.4950    0.0000 C   0  0
    2.3620    0.1280    0.0000 C   0  0
    2.6490    1.0440    0.0000 C   0  0
    2.4900    1.8990    0.0000 C   0  0
    2.2990    3.2650    0.0000 N   0  0
    1.4240    2.7200    0.0000 O   0  0
    1.4740    3.2650    0.0000 C   0  0
    1.0610    3.9800    0.0000 O   0  0
    1.0610    2.5510    0.0000 C   0  0
    2.0320   -0.9620    0.0000 N   0  0
    1.6730   -1.4080    0.0000 C   0  0
    1.9920   -2.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 33  1  0
  4 35  1  0
  4 45  1  0
  4 47  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 50  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 37  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 49  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 49 50  1  0
 50 51  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03574

> <Synonyms>
Ferricrocin-Iron

> <Origin>
Drug

> <PreferredName>
Ferricrocin-Iron

> <Canonical_Smiles>
CC1=O[Fe]2345ON1CCCC6NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O2)C(=O3)C)NC(=O)C(CCCN(O4)C(=O5)C)NC6=O

> <MMDid>
37737

> <Molecular_Formula>
C28H44FeN9O13

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
9

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.2454758

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    1.5220   -1.4890    0.0000 C   0  0
    0.8080   -1.9010    0.0000 C   0  0
    0.8080   -2.7260    0.0000 O   0  0
    0.0930   -1.4890    0.0000 C   0  0
    0.0930   -0.6640    0.0000 N   0  0
    0.8080   -0.2510    0.0000 C   0  0
    0.8080    0.5740    0.0000 C   0  0
    1.5220    0.9860    0.0000 C   0  0
    2.2370    0.5740    0.0000 O   0  0
    1.5220    1.8110    0.0000 C   0  0
    2.2370    2.2240    0.0000 C   0  0
    0.8080    2.2240    0.0000 N   0  0
    0.0930    1.8110    0.0000 C   0  0
    0.0930    0.9860    0.0000 C   0  0
   -0.6210    0.5740    0.0000 C   0  0
   -1.3360    0.9860    0.0000 O   0  0
   -2.0500    0.5740    0.0000 P   0  0
   -1.6380   -0.1410    0.0000 O   0  0
   -2.4630    1.2880    0.0000 O   0  0
   -2.7650    0.1610    0.0000 O   0  0
   -0.6210   -1.9010    0.0000 C   0  0
   -1.3360   -1.4890    0.0000 O   0  0
   -0.6210   -2.7260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03576

> <Synonyms>
N-Pyridoxyl-Threonine-5-Monophosphate

> <Origin>
Drug

> <PreferredName>
N-Pyridoxyl-Threonine-5-Monophosphate

> <Canonical_Smiles>
CC(O)C(NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O

> <MMDid>
37738

> <Molecular_Formula>
C12H19N2O8P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.087905

$$$$

  SciTegic01210910592D

 19 20  0  0  1  0            999 V2000
   -0.3020   -1.7780    0.0000 O   0  0
   -0.7140   -1.0640    0.0000 P   0  0
   -1.1270   -0.3490    0.0000 O   0  0
   -1.4290   -1.4760    0.0000 O   0  0
    0.0000   -0.6510    0.0000 C   0  0
    0.0000    0.1740    0.0000 N   0  0
   -0.7140    0.5860    0.0000 C   0  0
   -0.7140    1.4110    0.0000 C   0  0
    0.0000    1.8240    0.0000 C   0  0
    0.0000    2.6490    0.0000 C   0  0
   -0.7140    3.0610    0.0000 C   0  0
   -1.4290    2.6490    0.0000 C   0  0
   -1.4290    1.8240    0.0000 C   0  0
    0.7140   -1.0640    0.0000 C   0  0
    0.7140   -1.8890    0.0000 C   0  0
    1.4290   -2.3010    0.0000 C   0  0
    2.1430   -1.8890    0.0000 C   0  0
    2.1430   -1.0640    0.0000 C   0  0
    1.4290   -0.6510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03577

> <Synonyms>
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)C(NCc1ccccc1)c2ccccc2

> <MMDid>
37739

> <Molecular_Formula>
C14H16NO3P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.086781

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    0.8250    0.7140    0.0000 C   0  0
    0.4120    0.0000    0.0000 C   0  0
    0.8250   -0.7140    0.0000 O   0  0
   -0.4120    0.0000    0.0000 C   0  0
   -0.8250   -0.7140    0.0000 N   0  0
   -0.8250    0.7140    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03578

> <Synonyms>
Pyruvamide

> <Origin>
Drug

> <PreferredName>
Pyruvamide

> <Canonical_Smiles>
CC(=O)C(=O)N

> <MMDid>
37740

> <Molecular_Formula>
C3H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.032029

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   -0.1520   -1.1210    0.0000 O   0  0
   -0.2050   -0.2970    0.0000 C   0  0
   -0.9440    0.0690    0.0000 C   0  0
   -1.6310   -0.3890    0.0000 O   0  0
   -2.3700   -0.0230    0.0000 P   0  0
   -2.7360   -0.7620    0.0000 O   0  0
   -2.0040    0.7160    0.0000 O   0  0
   -3.1100    0.3430    0.0000 O   0  0
    0.4820    0.1600    0.0000 C   0  0
    0.4290    0.9830    0.0000 O   0  0
    1.2210   -0.2060    0.0000 C   0  0
    1.2740   -1.0290    0.0000 O   0  0
    1.9080    0.2520    0.0000 C   0  0
    1.8550    1.0750    0.0000 O   0  0
    2.6470   -0.1140    0.0000 C   0  0
    3.3340    0.3430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03581

> <Synonyms>
Glucose-6-Phosphate

> <Origin>
Drug

> <PreferredName>
Glucose-6-Phosphate

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(O)C(O)C(O)C=O

> <MMDid>
37741

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210910592D

 31 35  0  0  1  0            999 V2000
   -0.5420   -2.7350    0.0000 C   0  0
   -1.0180   -2.0610    0.0000 C   0  0
   -1.0060   -2.8860    0.0000 O   0  0
   -0.5330   -1.3930    0.0000 C   0  0
   -1.0180   -0.7260    0.0000 N   0  0
   -1.8020   -0.9810    0.0000 C   0  0
   -2.5170   -0.5680    0.0000 C   0  0
   -3.2310   -0.9810    0.0000 C   0  0
   -3.2310   -1.8060    0.0000 C   0  0
   -2.5170   -2.2180    0.0000 C   0  0
   -1.8020   -1.8060    0.0000 C   0  0
    0.2920   -1.3930    0.0000 C   0  0
    0.7770   -2.0610    0.0000 C   0  0
    0.5220   -2.8460    0.0000 O   0  0
    1.5620   -1.8060    0.0000 N   0  0
    1.5620   -0.9810    0.0000 C   0  0
    2.1750   -0.4290    0.0000 C   0  0
    2.0030    0.3780    0.0000 C   0  0
    1.2190    0.6330    0.0000 C   0  0
    0.6060    0.0810    0.0000 C   0  0
    0.7770   -0.7260    0.0000 C   0  0
    1.0470    1.4400    0.0000 S   0  0
    0.2400    1.2680    0.0000 O   0  0
    1.8540    1.6120    0.0000 O   0  0
    0.8760    2.2470    0.0000 N   0  0
    1.4890    2.7990    0.0000 C   0  0
    1.3170    3.6060    0.0000 C   0  0
    0.5320    3.8610    0.0000 C   0  0
    0.3610    4.6680    0.0000 O   0  0
   -0.0810    3.3090    0.0000 C   0  0
    0.0910    2.5020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 11  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03583

> <Synonyms>
(2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One

> <Origin>
Drug

> <PreferredName>
(2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One

> <Canonical_Smiles>
CC1(O)\C(=C\2/C(=O)Nc3ccc(cc23)S(=O)(=O)N4CCC(O)CC4)\Nc5ccccc15

> <MMDid>
37742

> <Molecular_Formula>
C22H23N3O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.135843

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
    0.1300   -1.5750    0.0000 O   0  0
    0.1300   -0.7500    0.0000 C   0  0
    0.8440   -0.3380    0.0000 C   0  0
    1.5590   -0.7500    0.0000 O   0  5
    0.8440    0.4880    0.0000 O   0  0
    0.1300    0.9000    0.0000 C   0  0
    0.1300    1.7250    0.0000 F   0  0
   -0.5850    0.4880    0.0000 C   0  0
   -1.2990    0.9000    0.0000 O   0  0
   -0.5850   -0.3380    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  CHG  1   4  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03586

> <Synonyms>
5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate

> <Origin>
Drug

> <PreferredName>
5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate

> <Canonical_Smiles>
OC1C(O)C([O-])OC(F)C1O

> <MMDid>
37743

> <Molecular_Formula>
C5H8FO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.0350292

$$$$

  SciTegic01210910592D

 16 17  0  0  0  0            999 V2000
   -1.0720   -1.4440    0.0000 O   0  0
   -1.0720   -0.6190    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 O   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570    0.6190    0.0000 C   0  0
    0.3570    1.0310    0.0000 C   0  0
    0.3570    1.8560    0.0000 C   0  0
   -0.3570    2.2690    0.0000 C   0  0
   -1.0720    1.8560    0.0000 C   0  0
   -1.0720    1.0310    0.0000 C   0  0
    0.3570   -0.6190    0.0000 C   0  0
    0.3570   -1.4440    0.0000 C   0  0
    1.0720   -1.8560    0.0000 C   0  0
    1.7860   -1.4440    0.0000 C   0  0
    1.7860   -0.6190    0.0000 C   0  0
    1.0720   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03588

> <Synonyms>
Diphenylacetic Acid

> <Origin>
Drug

> <PreferredName>
Diphenylacetic Acid

> <Canonical_Smiles>
OC(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
37744

> <Molecular_Formula>
C14H12O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.08373

$$$$

  SciTegic01210910592D

 43 46  0  0  1  0            999 V2000
   -0.6810    3.2440    0.0000 C   0  0
   -0.2680    2.5300    0.0000 C   0  0
    0.4460    2.9420    0.0000 O   0  0
   -0.2680    1.7050    0.0000 N   0  0
   -0.9830    1.2920    0.0000 C   0  0
   -1.6980    1.7050    0.0000 C   0  0
   -1.6980    2.5300    0.0000 C   0  0
   -0.9830    2.9420    0.0000 C   0  0
   -0.9830    3.7670    0.0000 C   0  0
   -1.6980    4.1800    0.0000 C   0  0
   -2.4120    3.7670    0.0000 C   0  0
   -2.4120    2.9420    0.0000 C   0  0
   -1.6980    5.0050    0.0000 C   0  0
   -2.5220    5.0050    0.0000 F   0  0
   -0.8720    5.0050    0.0000 F   0  0
   -1.6980    5.8300    0.0000 P   0  0
   -2.5220    5.8300    0.0000 O   0  0
   -0.8720    5.8300    0.0000 O   0  0
   -1.6980    6.6550    0.0000 O   0  0
   -0.9830    0.4670    0.0000 C   0  0
   -1.6980    0.0550    0.0000 O   0  0
   -0.2680    0.0550    0.0000 N   0  0
   -0.2680   -0.7700    0.0000 C   0  0
   -1.0120   -1.1280    0.0000 C   0  0
   -1.1950   -1.9320    0.0000 C   0  0
   -0.6810   -2.5780    0.0000 C   0  0
    0.1440   -2.5780    0.0000 C   0  0
    0.6580   -1.9320    0.0000 N   0  0
    1.4630   -2.1160    0.0000 C   0  0
    1.7060   -2.9040    0.0000 C   0  0
    1.1450   -3.5090    0.0000 C   0  0
    1.3880   -4.2980    0.0000 C   0  0
    2.1920   -4.4810    0.0000 C   0  0
    2.7530   -3.8760    0.0000 C   0  0
    2.5100   -3.0880    0.0000 C   0  0
    2.4350   -5.2700    0.0000 C   0  0
    1.8740   -5.8740    0.0000 C   0  0
    2.1170   -6.6630    0.0000 C   0  0
    2.9220   -6.8460    0.0000 C   0  0
    3.4830   -6.2410    0.0000 C   0  0
    3.2400   -5.4530    0.0000 C   0  0
    0.4750   -1.1280    0.0000 C   0  0
    1.1200   -0.6140    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 42  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 42  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 36 41  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03591

> <Synonyms>
RU82209

> <Origin>
Drug

> <PreferredName>
RU82209

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
37745

> <Molecular_Formula>
C31H34F2N3O6P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.2153304

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    3.0960    1.1460    0.0000 N   0  0
    2.3820    0.7330    0.0000 C   0  0
    1.6670    1.1460    0.0000 N   0  0
    0.9530    0.7330    0.0000 C   0  0
    0.2380    1.1460    0.0000 N   0  0
   -0.4760    0.7330    0.0000 C   0  0
   -0.4760   -0.0920    0.0000 C   0  0
   -1.1910   -0.5040    0.0000 C   0  0
   -1.9050   -0.0920    0.0000 O   0  0
   -2.6200   -0.5040    0.0000 P   0  0
   -2.2070   -1.2190    0.0000 O   0  0
   -3.0320    0.2100    0.0000 O   0  0
   -3.3340   -0.9170    0.0000 O   0  0
    0.2380   -0.5040    0.0000 N   0  0
    0.9530   -0.0920    0.0000 C   0  0
    1.6670   -0.5040    0.0000 C   0  0
    1.6670   -1.3290    0.0000 O   0  0
    2.3820   -0.0920    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
  3  4  1  0
  4  5  1  0
  4 15  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03592

> <Synonyms>
Pterin-6-Yl-Methyl-Monophosphate

> <Origin>
Drug

> <PreferredName>
Pterin-6-Yl-Methyl-Monophosphate

> <Canonical_Smiles>
NC1=Nc2ncc(COP(=O)(O)O)nc2C(=O)N1

> <MMDid>
37746

> <Molecular_Formula>
C7H8N5O5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.026307

$$$$

  SciTegic01210910592D

 25 27  0  0  1  0            999 V2000
    0.0160   -2.7660    0.0000 C   0  0
   -0.2390   -1.9820    0.0000 N   0  3
    0.2460   -1.3140    0.0000 C   0  0
   -0.2390   -0.6470    0.0000 N   0  0
    0.0160    0.1380    0.0000 C   0  0
    0.8010    0.3930    0.0000 O   0  0
    0.8010    1.2180    0.0000 C   0  0
    1.4680    1.7020    0.0000 C   0  0
    2.2220    1.3670    0.0000 O   0  0
    2.8890    1.8520    0.0000 P   0  0
    2.4040    2.5190    0.0000 O   0  0
    3.3740    1.1840    0.0000 O   0  0
    3.5570    2.3370    0.0000 O   0  0
    0.0160    1.4720    0.0000 C   0  0
   -0.2390    2.2570    0.0000 O   0  0
   -0.4690    0.8050    0.0000 C   0  0
   -1.2940    0.8050    0.0000 O   0  0
   -1.0230   -0.9020    0.0000 C   0  0
   -1.7380   -0.4890    0.0000 N   0  0
   -2.4520   -0.9020    0.0000 C   0  0
   -3.1670   -0.4890    0.0000 N   0  0
   -2.4520   -1.7270    0.0000 N   0  0
   -1.7380   -2.1390    0.0000 C   0  0
   -1.7380   -2.9640    0.0000 O   0  0
   -1.0230   -1.7270    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 25  1  0
  3  4  1  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 25  2  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03593

> <Synonyms>
N7-Methyl-Guanosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
N7-Methyl-Guanosine-5'-Monophosphate

> <Canonical_Smiles>
C[n+]1cn(C2OC(COP(=O)(O)O)C(O)C2O)c3N=C(N)NC(=O)c13

> <MMDid>
37747

> <Molecular_Formula>
C11H17N5O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
378.082026

$$$$

  SciTegic01210910592D

  5  5  0  0  0  0            999 V2000
   -0.2170   -0.6670    0.0000 N   0  0
    0.5680   -0.4120    0.0000 C   0  0
    0.5680    0.4120    0.0000 N   0  0
   -0.2170    0.6670    0.0000 N   0  0
   -0.7020    0.0000    0.0000 C   0  0
  1  2  1  0
  1  5  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03594

> <Synonyms>
1,2,4-Triazole

> <Origin>
Drug

> <PreferredName>
1,2,4-Triazole

> <Canonical_Smiles>
c1nc[nH]n1

> <MMDid>
37748

> <Molecular_Formula>
C2H3N3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
69.032697

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    3.2970   -1.9170    0.0000 N   0  0
    3.2970   -1.0920    0.0000 C   0  0
    4.0110   -0.6790    0.0000 N   0  3
    2.5820   -0.6790    0.0000 C   0  0
    2.5820    0.1460    0.0000 C   0  0
    1.8680    0.5580    0.0000 C   0  0
    1.1530    0.1460    0.0000 C   0  0
    0.3690    0.4010    0.0000 N   0  0
   -0.1160   -0.2670    0.0000 C   0  0
    0.3690   -0.9340    0.0000 N   0  0
    1.1530   -0.6790    0.0000 C   0  0
    1.8680   -1.0920    0.0000 C   0  0
   -0.9410   -0.2670    0.0000 C   0  0
   -1.3540    0.4480    0.0000 C   0  0
   -2.1790    0.4480    0.0000 C   0  0
   -2.5910    1.1620    0.0000 O   0  0
   -2.1790    1.8770    0.0000 C   0  0
   -2.8930    2.2890    0.0000 F   0  0
   -1.4640    1.4640    0.0000 F   0  0
   -1.7660    2.5910    0.0000 F   0  0
   -2.5910   -0.2670    0.0000 C   0  0
   -2.1790   -0.9810    0.0000 C   0  0
   -1.3540   -0.9810    0.0000 C   0  0
   -0.9410   -1.6960    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 23  2  0
 14 15  2  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
M  CHG  2   3   1  24  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03595

> <Synonyms>
CRA_9785

> <Origin>
Drug

> <PreferredName>
CRA_9785

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3cc(OC(F)(F)F)ccc3[O-]

> <MMDid>
37749

> <Molecular_Formula>
C15H11F3N4O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.0834106

$$$$

  SciTegic01210910592D

 26 28  0  0  1  0            999 V2000
   -1.8690   -1.2220    0.0000 C   0  0
   -1.1550   -0.8090    0.0000 C   0  0
   -1.1550    0.0160    0.0000 C   0  0
   -0.4400    0.4280    0.0000 C   0  0
    0.2740    0.0160    0.0000 N   0  0
    0.9880    0.4280    0.0000 C   0  0
    0.9880    1.2530    0.0000 O   0  0
    1.7030    0.0160    0.0000 C   0  0
    1.7030   -0.8090    0.0000 C   0  0
    2.4180   -1.2220    0.0000 C   0  0
    3.1320   -0.8090    0.0000 C   0  0
    3.1320    0.0160    0.0000 C   0  0
    2.4180    0.4280    0.0000 C   0  0
    3.8460   -1.2220    0.0000 S   0  0
    4.2590   -0.5070    0.0000 N   0  0
    3.4340   -1.9360    0.0000 O   0  0
    4.5610   -1.6340    0.0000 O   0  0
   -1.8690    0.4280    0.0000 C   0  0
   -1.8690    1.2530    0.0000 C   0  0
   -2.5840    1.6660    0.0000 C   0  0
   -3.2980    1.2530    0.0000 C   0  0
   -4.0830    1.5080    0.0000 N   0  0
   -4.5680    0.8410    0.0000 C   0  0
   -4.0830    0.1730    0.0000 C   0  0
   -3.2980    0.4280    0.0000 C   0  0
   -2.5840    0.0160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 18  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 18 19  1  0
 18 26  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03596

> <Synonyms>
N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide

> <Origin>
Drug

> <PreferredName>
N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide

> <Canonical_Smiles>
CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3[nH]ccc3c2

> <MMDid>
37750

> <Molecular_Formula>
C19H21N3O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.130363

$$$$

  SciTegic01210910592D

 28 28  0  0  1  0            999 V2000
    0.4340   -4.1100    0.0000 N   0  0
    1.1480   -3.6980    0.0000 C   0  0
    1.1480   -2.8730    0.0000 C   0  0
    0.4340   -2.4600    0.0000 C   0  0
    0.4340   -1.6350    0.0000 C   0  0
    1.1480   -1.2230    0.0000 O   0  0
   -0.2810   -1.2230    0.0000 N   0  0
   -0.2810   -0.3980    0.0000 C   0  0
   -0.9950    0.0150    0.0000 C   0  0
   -0.9950    0.8400    0.0000 S   0  0
   -1.7100    1.2520    0.0000 C   0  0
   -1.7100    2.0770    0.0000 C   0  0
   -0.9950    2.4900    0.0000 C   0  0
   -0.9950    3.3150    0.0000 C   0  0
   -1.7100    3.7270    0.0000 C   0  0
   -2.4240    3.3150    0.0000 C   0  0
   -2.4240    2.4900    0.0000 C   0  0
   -3.1390    2.0770    0.0000 I   0  0
    0.4340    0.0150    0.0000 C   0  0
    1.1480   -0.3980    0.0000 O   0  0
    0.4340    0.8400    0.0000 N   0  0
    1.1480    1.2520    0.0000 C   0  0
    1.1480    2.0770    0.0000 C   0  0
    0.4340    2.4900    0.0000 O   0  0
    1.8630    2.4900    0.0000 O   0  0
    1.8630   -4.1100    0.0000 C   0  0
    2.5770   -3.6980    0.0000 O   0  0
    1.8630   -4.9350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03597

> <Synonyms>
Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine

> <Origin>
Drug

> <PreferredName>
Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine

> <Canonical_Smiles>
NC(CCC(=O)NC(CSCc1ccccc1I)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37751

> <Molecular_Formula>
C17H22IN3O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.027401

$$$$

  SciTegic01210910592D

 30 33  0  0  0  0            999 V2000
    0.9280   -3.0730    0.0000 C   0  0
    0.5160   -2.3590    0.0000 O   0  0
    0.9280   -1.6440    0.0000 C   0  0
    1.7530   -1.6440    0.0000 C   0  0
    2.1660   -0.9300    0.0000 C   0  0
    1.7530   -0.2150    0.0000 C   0  0
    0.9280   -0.2150    0.0000 C   0  0
    0.5160   -0.9300    0.0000 C   0  0
    0.2140    0.1970    0.0000 N   0  0
    0.2140    1.0220    0.0000 C   0  0
   -0.5010    1.4350    0.0000 C   0  0
   -1.2150    1.0220    0.0000 C   0  0
   -2.0000    1.2770    0.0000 C   0  0
   -2.4850    0.6100    0.0000 C   0  0
   -2.0000   -0.0580    0.0000 S   0  0
   -1.2150    0.1970    0.0000 C   0  0
   -0.5010   -0.2150    0.0000 S   0  0
   -0.2570   -1.0040    0.0000 O   0  0
   -0.7450   -1.0040    0.0000 O   0  0
   -3.3100    0.6100    0.0000 S   0  0
   -3.3100   -0.2150    0.0000 N   0  0
   -3.3100    1.4350    0.0000 O   0  0
   -4.1350    0.6100    0.0000 O   0  0
    0.9280    1.4350    0.0000 C   0  0
    1.6420    1.0220    0.0000 N   0  0
    1.6420    0.1970    0.0000 C   0  0
    2.3570   -0.2150    0.0000 C   0  0
    3.0720    0.1970    0.0000 O   0  0
    3.0720    1.0220    0.0000 C   0  0
    2.3570    1.4350    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  2  0
 10 24  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  2  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03598

> <Synonyms>
Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

> <Origin>
Drug

> <PreferredName>
Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

> <Canonical_Smiles>
COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4

> <MMDid>
37752

> <Molecular_Formula>
C18H21N3O6S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.05925

$$$$

  SciTegic01210910592D

 27 27  0  0  1  0            999 V2000
    0.3180   -4.0330    0.0000 N   0  0
    1.0320   -3.6210    0.0000 C   0  0
    1.0320   -2.7960    0.0000 C   0  0
    0.3180   -2.3830    0.0000 C   0  0
    0.3180   -1.5580    0.0000 C   0  0
    1.0320   -1.1460    0.0000 O   0  0
   -0.3970   -1.1460    0.0000 N   0  0
   -0.3970   -0.3210    0.0000 C   0  0
   -1.1110    0.0920    0.0000 C   0  0
   -1.1110    0.9170    0.0000 S   0  0
   -1.8260    1.3290    0.0000 C   0  0
   -1.8260    2.1540    0.0000 C   0  0
   -1.1110    2.5670    0.0000 C   0  0
   -1.1110    3.3920    0.0000 C   0  0
   -1.8260    3.8040    0.0000 C   0  0
   -2.5400    3.3920    0.0000 C   0  0
   -2.5400    2.5670    0.0000 C   0  0
    0.3180    0.0920    0.0000 C   0  0
    1.0320   -0.3210    0.0000 O   0  0
    0.3180    0.9170    0.0000 N   0  0
    1.0320    1.3290    0.0000 C   0  0
    1.0320    2.1540    0.0000 C   0  0
    0.3180    2.5670    0.0000 O   0  0
    1.7460    2.5670    0.0000 O   0  0
    1.7460   -4.0330    0.0000 C   0  0
    2.4610   -3.6210    0.0000 O   0  0
    1.7460   -4.8580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 18  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03602

> <Synonyms>
S-Benzyl-Glutathione

> <Origin>
Drug

> <PreferredName>
S-Benzyl-Glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37753

> <Molecular_Formula>
C17H23N3O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.130758

$$$$

  SciTegic01210910592D

 14 13  0  0  1  0            999 V2000
    0.2710    1.0570    0.0000 O   0  0
    0.3390    0.2350    0.0000 C   0  0
   -0.3390   -0.2350    0.0000 C   0  0
   -0.2710   -1.0570    0.0000 O   0  0
   -1.0850    0.1180    0.0000 C   0  0
   -1.1530    0.9400    0.0000 O   0  0
   -1.7630   -0.3520    0.0000 C   0  0
   -1.6950   -1.1750    0.0000 O   0  5
   -2.5090    0.0000    0.0000 O   0  0
    1.0850   -0.1180    0.0000 C   0  0
    1.1530   -0.9400    0.0000 O   0  0
    1.7630    0.3520    0.0000 C   0  0
    1.6950    1.1750    0.0000 O   0  5
    2.5090    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2   8  -1  13  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03603

> <Synonyms>
Glucarate

> <Origin>
Drug

> <PreferredName>
Glucarate

> <Canonical_Smiles>
OC(C(O)C(O)C(=O)[O-])C(O)C(=O)[O-]

> <MMDid>
37754

> <Molecular_Formula>
C6H8O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
208.020822

$$$$

  SciTegic01210910592D

 33 35  0  0  1  0            999 V2000
    1.3440    1.5820    0.0000 O   0  0
    0.5000    1.6300    0.0000 C   0  0
    0.6800    2.4260    0.0000 O   0  0
   -0.2330    1.2540    0.0000 C   0  0
   -0.9870    1.5600    0.0000 C   0  0
   -0.9500    2.3750    0.0000 C   0  0
   -0.2460    2.7900    0.0000 C   0  0
   -0.2320    3.6130    0.0000 C   0  0
   -0.9480    4.0240    0.0000 C   0  0
   -1.6630    3.6140    0.0000 C   0  0
   -1.6640    2.7880    0.0000 C   0  0
   -0.4790    0.4480    0.0000 N   0  0
   -1.0340   -0.1480    0.0000 C   0  0
   -1.0920   -1.0130    0.0000 C   0  0
   -1.8010   -1.4300    0.0000 C   0  0
   -1.8070   -2.2600    0.0000 C   0  0
   -1.0920   -2.6770    0.0000 C   0  0
   -0.3740   -2.2890    0.0000 C   0  0
   -0.4180   -1.4490    0.0000 C   0  0
    0.4720   -2.7370    0.0000 C   0  0
    1.2630   -2.3790    0.0000 F   0  0
    0.0510   -3.4590    0.0000 F   0  0
    1.2210   -3.1880    0.0000 F   0  0
    0.2890    0.4450    0.0000 C   0  0
    1.0100    0.7790    0.0000 O   0  0
    0.8120   -0.0080    0.0000 C   0  0
    0.1570   -0.5180    0.0000 C   0  0
    0.3030   -1.2720    0.0000 C   0  0
    1.0980   -1.5730    0.0000 C   0  0
    0.4180   -1.9310    0.0000 Cl  0  0
    1.7240   -1.0690    0.0000 C   0  0
    1.5790   -0.2640    0.0000 C   0  0
    2.0980    0.3360    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 32  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03605

> <Synonyms>
(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid

> <Origin>
Drug

> <PreferredName>
(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid

> <Canonical_Smiles>
OC(=O)C(Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl

> <MMDid>
37755

> <Molecular_Formula>
C24H18Cl2F3NO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.06158402

$$$$

  SciTegic01210910592D

 21 22  0  0  0  0            999 V2000
   -1.9390   -3.8300    0.0000 N   0  0
   -1.2250   -3.4180    0.0000 C   0  0
   -0.5100   -3.8300    0.0000 N   0  0
   -1.2250   -2.5930    0.0000 C   0  0
   -0.5100   -2.1800    0.0000 C   0  0
   -0.5100   -1.3550    0.0000 C   0  0
   -1.2250   -0.9430    0.0000 C   0  0
   -1.2250   -0.1180    0.0000 N   0  0
   -0.5100    0.2950    0.0000 N   0  0
   -0.5100    1.1200    0.0000 N   0  0
    0.2040    1.5320    0.0000 C   0  0
    0.9190    1.1200    0.0000 C   0  0
    1.6330    1.5320    0.0000 C   0  0
    1.6330    2.3570    0.0000 C   0  0
    0.9190    2.7700    0.0000 C   0  0
    0.2040    2.3570    0.0000 C   0  0
    2.3480    2.7700    0.0000 C   0  0
    2.3480    3.5950    0.0000 N   0  0
    3.0620    2.3570    0.0000 N   0  0
   -1.9390   -1.3550    0.0000 C   0  0
   -1.9390   -2.1800    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 21  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 20  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03608

> <Synonyms>
Diminazene

> <Origin>
Drug

> <PreferredName>
Diminazene

> <Canonical_Smiles>
NC(=N)c1ccc(NN=Nc2ccc(cc2)C(=N)N)cc1

> <MMDid>
37756

> <Molecular_Formula>
C14H15N7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.138893

$$$$

  SciTegic01210910592D

 19 21  0  0  1  0            999 V2000
    2.4190   -0.1390    0.0000 N   0  0
    1.7040   -0.5510    0.0000 C   0  0
    0.9900   -0.1390    0.0000 N   0  0
    0.2750   -0.5510    0.0000 C   0  0
   -0.5090   -0.2960    0.0000 N   0  0
   -0.9940   -0.9640    0.0000 C   0  0
   -0.5090   -1.6310    0.0000 N   0  0
    0.2750   -1.3760    0.0000 C   0  0
    0.9900   -1.7890    0.0000 C   0  0
    0.9900   -2.6140    0.0000 O   0  0
    1.7040   -1.3760    0.0000 N   0  0
   -0.7640    0.4880    0.0000 C   0  0
   -0.2790    1.1560    0.0000 O   0  0
   -0.7640    1.8230    0.0000 C   0  0
   -0.5090    2.6080    0.0000 C   0  0
    0.2980    2.7790    0.0000 O   0  0
   -1.5490    1.5680    0.0000 C   0  0
   -1.5490    0.7430    0.0000 C   0  0
   -2.2160    0.2580    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03609

> <Synonyms>
3-Deoxyguanosine

> <Origin>
Drug

> <PreferredName>
3-Deoxyguanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(CO)CC3O)C(=O)N1

> <MMDid>
37757

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210910592D

 11 11  0  0  0  0            999 V2000
    0.0000   -2.1750    0.0000 O   0  0
    0.0000   -1.3500    0.0000 C   0  0
    0.7140   -0.9380    0.0000 C   0  0
    0.7140   -0.1120    0.0000 C   0  0
    0.0000    0.3000    0.0000 C   0  0
   -0.7140   -0.1120    0.0000 C   0  0
   -0.7140   -0.9380    0.0000 C   0  0
    0.0000    1.1250    0.0000 C   0  0
   -0.8250    1.1250    0.0000 F   0  0
    0.8250    1.1250    0.0000 F   0  0
    0.0000    1.9500    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03610

> <Synonyms>
Alpha,Alpha,Alpha-Trifluoro-P-Cresol

> <Origin>
Drug

> <PreferredName>
Alpha,Alpha,Alpha-Trifluoro-P-Cresol

> <Canonical_Smiles>
Oc1ccc(cc1)C(F)(F)F

> <MMDid>
37758

> <Molecular_Formula>
C7H5F3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.0292496

$$$$

  SciTegic01210910592D

  9  8  0  0  1  0            999 V2000
    2.3820    0.1830    0.0000 C   0  0
    1.6670   -0.2290    0.0000 O   0  0
    0.9530    0.1830    0.0000 C   0  0
    0.2380   -0.2290    0.0000 C   0  0
   -0.4760    0.1830    0.0000 C   0  0
   -0.4760    1.0080    0.0000 N   0  0
   -1.1910   -0.2290    0.0000 C   0  0
   -1.1910   -1.0540    0.0000 O   0  0
   -1.9050    0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03611

> <Synonyms>
L-2-Amino-4-Methoxy-Cis-but-3-Enoic Acid

> <Origin>
Drug

> <PreferredName>
L-2-Amino-4-Methoxy-Cis-but-3-Enoic Acid

> <Canonical_Smiles>
CO\C=C\C(N)C(=O)O

> <MMDid>
37759

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210910592D

 58 61  0  0  1  0            999 V2000
    3.3040   -0.3230    0.0000 C   0  0
    2.4840   -0.2370    0.0000 C   0  0
    1.6630   -0.1510    0.0000 C   0  0
    2.5700    0.5840    0.0000 C   0  0
    3.3240    0.9190    0.0000 O   0  0
    3.4100    1.7400    0.0000 P   0  0
    4.2300    1.6530    0.0000 O   0  0
    2.5900    1.8260    0.0000 O   0  0
    3.4960    2.5600    0.0000 O   0  0
    2.8290    3.0450    0.0000 P   0  0
    3.3140    3.7120    0.0000 O   0  0
    2.3440    2.3780    0.0000 O   0  0
    2.1610    3.5300    0.0000 O   0  0
    1.4080    3.1940    0.0000 C   0  0
    0.7400    3.6790    0.0000 C   0  0
    0.7400    4.5040    0.0000 O   0  0
   -0.0440    4.7590    0.0000 C   0  0
   -0.5290    4.0920    0.0000 C   0  0
   -1.3540    4.0920    0.0000 O   0  0
   -0.0440    3.4240    0.0000 C   0  0
   -0.2990    2.6400    0.0000 O   0  0
   -1.1060    2.4680    0.0000 P   0  0
   -0.9350    1.6610    0.0000 O   0  0
   -1.2780    3.2750    0.0000 O   0  0
   -1.9130    2.2970    0.0000 O   0  0
   -0.2990    5.5440    0.0000 N   0  0
    0.1860    6.2110    0.0000 C   0  0
   -0.2990    6.8790    0.0000 N   0  0
   -1.0840    6.6240    0.0000 C   0  0
   -1.7980    7.0360    0.0000 C   0  0
   -1.7980    7.8610    0.0000 N   0  0
   -2.5130    6.6240    0.0000 N   0  0
   -2.5130    5.7990    0.0000 C   0  0
   -1.7980    5.3860    0.0000 N   0  0
   -1.0840    5.7990    0.0000 C   0  0
    2.3980   -1.0580    0.0000 C   0  0
    3.0650   -1.5420    0.0000 O   0  0
    1.6440   -1.3930    0.0000 C   0  0
    0.9760   -0.9080    0.0000 O   0  0
    1.5580   -2.2140    0.0000 N   0  0
    0.8040   -2.5490    0.0000 C   0  0
    0.7180   -3.3700    0.0000 C   0  0
   -0.0360   -3.7050    0.0000 C   0  0
   -0.7030   -3.2200    0.0000 O   0  0
   -0.1220   -4.5260    0.0000 N   0  0
   -0.8760   -4.8610    0.0000 C   0  0
   -0.9620   -5.6820    0.0000 C   0  0
   -1.7160   -6.0170    0.0000 S   0  0
   -1.8020   -6.8380    0.0000 C   0  0
   -2.5560   -7.1730    0.0000 C   0  0
   -3.2230   -6.6880    0.0000 O   0  0
   -2.6420   -7.9940    0.0000 C   0  0
   -3.3960   -8.3290    0.0000 C   0  0
   -3.4820   -9.1500    0.0000 C   0  0
   -2.8140   -9.6350    0.0000 C   0  0
   -2.9010  -10.4550    0.0000 O   0  0
   -2.0610   -9.2990    0.0000 C   0  0
   -1.9740   -8.4790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 58  2  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03613

> <Synonyms>
4-Hydroxyphenacyl Coenzyme A

> <Origin>
Drug

> <PreferredName>
4-Hydroxyphenacyl Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(O)cc4

> <MMDid>
37760

> <Molecular_Formula>
C29H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
901.151995

$$$$

  SciTegic01210910592D

 92102  0  0  1  0            999 V2000
    3.6020   -0.4120    0.0000 C   0  0
    3.9720    0.3360    0.0000 C   0  0
    3.5570    1.0560    0.0000 C   0  0
    2.7320    1.1650    0.0000 N   0  0
    2.0030    1.5470    0.0000 C   0  0
    2.2390    2.3330    0.0000 O   0  0
    1.2460    1.2530    0.0000 C   0  0
    0.6340    1.8490    0.0000 C   0  0
   -0.1050    1.4780    0.0000 C   0  0
    0.4690    0.9070    0.0000 C   0  0
   -0.5730    2.1290    0.0000 C   0  0
   -0.1750    2.9150    0.0000 C   0  0
   -0.4420    3.7850    0.0000 C   0  0
   -1.2380    4.1850    0.0000 N   0  0
   -0.4200    4.6280    0.0000 O   0  0
   -1.4290    1.8160    0.0000 C   0  0
   -1.4290    1.1080    0.0000 N   0  3
   -0.5700    0.8880    0.0000 C   0  0
   -0.3400    0.2180    0.0000 C   0  0
    0.2200   -0.5130    0.0000 C   0  0
   -0.7850   -0.1570    0.0000 C   0  0
   -1.6560   -0.1660    0.0000 N   0  3
   -1.7570   -0.9330    0.0000 C   0  0
   -2.5530   -1.2000    0.0000 C   0  0
   -3.1590   -0.7080    0.0000 C   0  0
   -3.0750    0.1070    0.0000 N   0  3
   -3.8910    0.3860    0.0000 C   0  0
   -4.0520    1.1980    0.0000 C   0  0
   -4.5610    1.9360    0.0000 C   0  0
   -3.4950    1.7150    0.0000 C   0  0
   -2.7090    1.4690    0.0000 N   0  3
   -2.2760    2.0820    0.0000 C   0  0
   -1.6630    2.3700    0.0000 C   0  0
   -2.7610    2.8240    0.0000 C   0  0
   -3.0720    3.6290    0.0000 C   0  0
   -2.3160    3.5660    0.0000 C   0  0
   -1.7430    3.0650    0.0000 C   0  0
   -1.0440    3.3620    0.0000 N   0  0
   -1.0430    2.6420    0.0000 O   0  0
   -3.5270    2.5650    0.0000 C   0  0
   -4.1250    3.1750    0.0000 C   0  0
   -4.0250    4.0080    0.0000 C   0  0
   -4.6510    4.5280    0.0000 C   0  0
   -5.4000    4.1920    0.0000 N   0  0
   -4.4970    5.3330    0.0000 O   0  0
   -2.2310    0.5830    0.0000 Co  0  0
   -2.1210    1.2910    0.0000 C   0  0
   -4.4070   -0.2880    0.0000 C   0  0
   -4.9930   -0.9120    0.0000 C   0  0
   -5.2290   -0.0750    0.0000 C   0  0
   -5.7910    0.5220    0.0000 C   0  0
   -5.2200    1.0970    0.0000 N   0  0
   -6.5840    0.7220    0.0000 O   0  0
   -3.9160   -0.9460    0.0000 C   0  0
   -4.0850   -1.7270    0.0000 C   0  0
   -4.8610   -2.0010    0.0000 C   0  0
   -5.0890   -2.7860    0.0000 C   0  0
   -4.4790   -3.3380    0.0000 N   0  0
   -5.8840   -2.9970    0.0000 O   0  0
   -0.9120   -1.2850    0.0000 C   0  0
   -0.0890   -1.5440    0.0000 C   0  0
   -1.0860   -2.0670    0.0000 C   0  0
   -0.3830   -0.6330    0.0000 C   0  0
    0.2580    0.1150    0.0000 C   0  0
    1.0380   -0.1100    0.0000 C   0  0
    1.8240    0.0940    0.0000 C   0  0
    2.6380    0.1400    0.0000 N   0  0
    2.0870   -0.7040    0.0000 O   0  0
    4.7780    0.5680    0.0000 O   0  0
    5.4230    0.0180    0.0000 P   0  0
    6.0160    0.5960    0.0000 O   0  0
    4.8330   -0.5600    0.0000 O   0  0
    5.9550   -0.6430    0.0000 O   0  0
    5.7130   -1.4510    0.0000 C   0  0
    4.9490   -1.7720    0.0000 C   0  0
    4.1520   -1.5630    0.0000 O   0  0
    5.0050   -2.5900    0.0000 C   0  0
    5.8040   -2.7880    0.0000 O   0  0
    6.2410   -2.0880    0.0000 C   0  0
    7.0620   -2.0320    0.0000 C   0  0
    7.5030   -2.7280    0.0000 O   0  0
    4.3350   -3.0670    0.0000 N   0  0
    3.5400   -2.8510    0.0000 C   0  0
    3.0890   -3.5430    0.0000 N   0  0
    3.6080   -4.1850    0.0000 C   0  0
    3.4770   -4.9990    0.0000 C   0  0
    4.1180   -5.5190    0.0000 C   0  0
    3.9860   -6.3330    0.0000 C   0  0
    4.8880   -5.2250    0.0000 C   0  0
    5.5290   -5.7460    0.0000 C   0  0
    5.0190   -4.4110    0.0000 C   0  0
    4.3780   -3.8900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 69  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 18  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 46  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 63  1  0
 22 23  1  0
 22 46  1  0
 23 24  2  0
 23 60  1  0
 24 25  1  0
 25 26  2  0
 25 54  1  0
 26 27  1  0
 26 46  1  0
 27 28  2  0
 27 48  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 40  1  0
 31 32  1  0
 31 46  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 40  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 48 54  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 69 70  1  0
 70 71  1  0
 70 72  2  0
 70 73  1  0
 73 74  1  0
 74 75  1  0
 74 79  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 77 82  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 82 83  1  0
 82 92  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 92  2  0
 86 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  2  0
 91 92  1  0
M  CHG  4  17   1  22   1  26   1  31   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03614

> <Synonyms>
Co-Methylcobalamin

> <Origin>
Drug

> <PreferredName>
Co-Methylcobalamin

> <Canonical_Smiles>
CC(CNC(=O)CCC1(C)C(CC(=O)N)C2=[N+]3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+](C2(C)C(C)(CC(=O)N)C8CCC(=O)N)[Co]357C)C(C)(CC(=O)N)C6CCC(=O)N)C(C)(C)C4CCC(=O)N)OP(=O)(O)OC9C(O)C(OC9CO)n%10cnc%11cc(C)c(C)
cc%10%11

> <MMDid>
37761

> <Molecular_Formula>
C63H91CoN13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
4

> <accurate_mass>
1343.5900052

$$$$

  SciTegic01210910592D

 31 33  0  0  1  0            999 V2000
   -3.3690   -1.5060    0.0000 N   0  0
   -3.1140   -0.7210    0.0000 C   0  0
   -2.3070   -0.5500    0.0000 C   0  0
   -1.7550   -1.1630    0.0000 O   0  0
   -0.9480   -0.9910    0.0000 C   0  0
   -0.3960   -1.6040    0.0000 O   0  0
    0.4110   -1.4330    0.0000 C   0  0
    0.9630   -2.0460    0.0000 C   0  0
    0.7080   -2.8310    0.0000 N   0  0
    1.7700   -1.8740    0.0000 C   0  0
    2.0250   -1.0900    0.0000 C   0  0
    2.8320   -0.9180    0.0000 N   0  0
    1.4730   -0.4770    0.0000 C   0  0
    1.7280    0.3080    0.0000 O   0  0
    0.6660   -0.6480    0.0000 C   0  0
    0.1140   -0.0350    0.0000 O   0  0
    0.3690    0.7490    0.0000 C   0  0
    1.1540    1.0040    0.0000 O   0  0
    1.1540    1.8290    0.0000 C   0  0
    1.8210    2.3140    0.0000 C   0  0
    2.5750    1.9790    0.0000 O   0  0
    0.3690    2.0840    0.0000 C   0  0
    0.1140    2.8690    0.0000 O   0  0
   -0.1160    1.4170    0.0000 C   0  0
   -0.9410    1.4170    0.0000 O   0  0
   -0.6930   -0.2070    0.0000 C   0  0
    0.0920   -0.4620    0.0000 N   0  0
   -1.2450    0.4060    0.0000 C   0  0
   -0.7960    1.0980    0.0000 O   0  0
   -2.0520    0.2350    0.0000 C   0  0
   -2.6040    0.8480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 30  1  0
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 24  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03615

> <Synonyms>
Ribostamycin

> <Origin>
Drug

> <PreferredName>
Ribostamycin

> <Canonical_Smiles>
NCC1OC(OC2C(N)CC(N)C(O)C2OC3OC(CO)C(O)C3O)C(N)C(O)C1O

> <MMDid>
37762

> <Molecular_Formula>
C17H34N4O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.227496

$$$$

  SciTegic01210910592D

 67 70  0  0  1  0            999 V2000
    1.4040   -3.8800    0.0000 C   0  0
    1.0790   -3.1200    0.0000 O   0  0
    1.4250   -2.3690    0.0000 C   0  0
    2.2470   -2.6750    0.0000 C   0  0
    3.1210   -2.6990    0.0000 C   0  0
    3.9440   -2.4700    0.0000 C   0  0
    4.7880   -2.1740    0.0000 C   0  0
    5.6080   -2.5030    0.0000 O   0  0
    6.0880   -1.7530    0.0000 C   0  0
    5.6270   -1.0970    0.0000 C   0  0
    4.8890   -1.4400    0.0000 N   0  0
    6.0140   -0.2470    0.0000 C   0  0
    6.8410    0.0210    0.0000 O   0  0
    6.8660    0.8980    0.0000 C   0  0
    6.1080    1.2710    0.0000 C   0  0
    5.8180    0.5370    0.0000 N   0  0
    5.7550    2.1840    0.0000 C   0  0
    6.1580    2.9400    0.0000 O   0  0
    5.5950    3.6070    0.0000 C   0  0
    4.7700    3.3190    0.0000 C   0  0
    5.0650    2.5870    0.0000 N   0  0
    3.9230    3.7050    0.0000 C   0  0
    4.1260    4.5100    0.0000 O   0  0
    4.8640    4.8580    0.0000 C   0  0
    3.0740    3.8830    0.0000 C   0  0
    3.0000    4.7360    0.0000 C   0  0
    2.2110    3.8560    0.0000 C   0  0
    1.7700    4.5860    0.0000 O   0  0
    1.4250    3.5850    0.0000 C   0  0
    0.7110    3.1860    0.0000 C   0  0
    0.3020    3.9150    0.0000 C   0  0
    0.1750    2.5620    0.0000 C   0  0
   -0.2810    1.8950    0.0000 C   0  0
   -0.4340    1.1090    0.0000 C   0  0
   -0.4750    0.2800    0.0000 C   0  0
   -1.2980    0.5090    0.0000 O   0  0
   -0.2840   -0.5150    0.0000 O   0  0
    0.0790   -1.2920    0.0000 C   0  0
   -0.7020   -1.6820    0.0000 C   0  0
   -1.5470   -1.6500    0.0000 C   0  0
   -1.9580   -0.9140    0.0000 O   0  0
   -1.2360   -0.5950    0.0000 C   0  0
   -2.2630   -2.0610    0.0000 C   0  0
   -2.0330   -2.8490    0.0000 C   0  0
   -2.9480   -1.5900    0.0000 C   0  0
   -3.5890   -2.1000    0.0000 C   0  0
   -4.3240   -1.7310    0.0000 C   0  0
   -4.3980   -0.9100    0.0000 O   0  0
   -4.9830   -2.2260    0.0000 C   0  0
   -4.8920   -3.0460    0.0000 C   0  0
   -5.7340   -1.8870    0.0000 C   0  0
   -5.8190   -1.0660    0.0000 O   0  0
   -6.5730   -0.7310    0.0000 C   0  0
   -6.4010   -2.3730    0.0000 C   0  0
   -6.3140   -3.1930    0.0000 C   0  0
   -7.1540   -2.0370    0.0000 C   0  0
   -7.8210   -2.5220    0.0000 C   0  0
   -8.5750   -2.1860    0.0000 N   0  0
   -8.6610   -1.3660    0.0000 C   0  0
   -9.2420   -2.6710    0.0000 C   0  0
   -9.9960   -2.3360    0.0000 O   0  0
    0.6740   -1.9210    0.0000 C   0  0
    0.1170   -2.5400    0.0000 C   0  0
   -1.1120    2.1070    0.0000 O   0  0
   -1.4570    2.8840    0.0000 C   0  0
   -0.9700    3.5710    0.0000 N   0  0
   -2.1870    3.3170    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 62  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 21  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 64  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 62  1  0
 39 40  1  0
 40 41  1  0
 40 43  1  0
 41 42  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 54  1  0
 52 53  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 62 63  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03616

> <Synonyms>
Kabiramide C

> <Origin>
Drug

> <PreferredName>
Kabiramide C

> <Canonical_Smiles>
COC(CC1OC(=O)CC(CC(C)CC(O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C/CC(OC)C1C)n4)OC(N)O)C(C)CCC(=O)C(C)C(OC)C(C)\C=C\N(C)CO

> <MMDid>
37763

> <Molecular_Formula>
C48H75N5O14

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.531055

$$$$

  SciTegic01210910592D

 64 69  0  0  1  0            999 V2000
   -1.4310    0.7960    0.0000 C   0  0
   -1.4310    1.6210    0.0000 C   0  0
   -0.7160    2.0340    0.0000 O   0  0
   -0.7160    2.8590    0.0000 C   0  0
   -0.0020    3.2710    0.0000 O   0  0
    0.7130    2.8590    0.0000 C   0  0
    0.7130    2.0340    0.0000 C   0  0
   -0.0020    1.6210    0.0000 O   0  0
    1.4270    1.6210    0.0000 C   0  0
    1.4270    0.7960    0.0000 O   0  0
    2.1420    2.0340    0.0000 C   0  0
    2.1420    2.8590    0.0000 O   0  0
    1.4270    3.2710    0.0000 C   0  0
    1.4270    4.0960    0.0000 C   0  0
    2.1420    4.5090    0.0000 O   0  0
    2.8560    1.6210    0.0000 O   0  0
    2.8560    0.7960    0.0000 C   0  0
    2.1420    0.3840    0.0000 C   0  0
    1.7290    1.0980    0.0000 O   0  0
    2.1420   -0.4410    0.0000 C   0  0
    1.4270   -0.8540    0.0000 O   0  0
    2.8560   -0.8540    0.0000 C   0  0
    2.8560   -1.6790    0.0000 N   0  0
    2.1420   -2.0910    0.0000 C   0  0
    1.4270   -1.6790    0.0000 C   0  0
    1.8400   -0.9640    0.0000 C   0  0
    0.7130   -2.0910    0.0000 O   0  0
    0.7130   -2.9160    0.0000 C   0  0
   -0.0020   -3.3290    0.0000 O   0  0
   -0.7160   -2.9160    0.0000 C   0  0
   -0.7160   -2.0910    0.0000 C   0  0
   -0.0020   -1.6790    0.0000 O   0  0
   -1.4310   -1.6790    0.0000 C   0  0
   -1.4310   -0.8540    0.0000 O   0  0
   -2.1450   -2.0910    0.0000 C   0  0
   -2.1450   -2.9160    0.0000 O   0  0
   -1.4310   -3.3290    0.0000 C   0  0
   -1.4310   -4.1540    0.0000 C   0  0
   -2.1450   -4.5660    0.0000 O   0  0
   -2.8600   -1.6790    0.0000 O   0  0
   -2.8600   -0.8540    0.0000 C   0  0
   -2.1450   -0.4410    0.0000 C   0  0
   -1.7330   -1.1560    0.0000 C   0  0
   -2.1450    0.3840    0.0000 O   0  0
   -2.8600    0.7960    0.0000 C   0  0
   -2.4470    1.5110    0.0000 O   0  0
   -3.5740    0.3840    0.0000 C   0  0
   -4.2890    0.7960    0.0000 O   0  0
   -3.5740   -0.4410    0.0000 C   0  0
   -4.2890   -0.8540    0.0000 O   0  0
    1.4270   -3.3290    0.0000 C   0  0
    1.4270   -4.1540    0.0000 O   0  0
    2.1420   -2.9160    0.0000 C   0  0
    2.8560   -3.3290    0.0000 O   0  0
    3.5710   -0.4410    0.0000 C   0  0
    3.5710    0.3840    0.0000 C   0  0
    4.2850    0.7960    0.0000 C   0  0
    5.0000    0.3840    0.0000 O   0  0
   -1.4310    3.2710    0.0000 C   0  0
   -1.4310    4.0960    0.0000 O   0  0
   -2.1450    2.8590    0.0000 C   0  0
   -2.8600    3.2710    0.0000 O   0  0
   -2.1450    2.0340    0.0000 C   0  0
   -2.8600    1.6210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 63  1  0
  3  4  1  0
  4  5  1  0
  4 59  1  0
  5  6  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 56  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 55  1  0
 23 24  1  0
 24 25  1  0
 24 53  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 51  1  0
 29 30  1  0
 30 31  1  0
 30 37  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 41 49  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03617

> <Synonyms>
Modified Acarbose Hexasaccharide

> <Origin>
Drug

> <PreferredName>
Modified Acarbose Hexasaccharide

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(NC4C(C)OC(OC5C(O)C(O)C(OC6C(C)OC(O)C(O)C6O)OC5CO)C(O)C4O)C=C3CO)OC2CO)C(O)C(O)C1O

> <MMDid>
37764

> <Molecular_Formula>
C37H63NO26

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.363839

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    0.9500   -1.8810    0.0000 C   0  0
    1.5020   -1.2680    0.0000 C   0  0
    2.3080   -1.4400    0.0000 C   0  0
    2.5630   -2.2240    0.0000 C   0  0
    3.3700   -2.3960    0.0000 C   0  0
    3.9220   -1.7830    0.0000 O   0  0
    3.6250   -3.1810    0.0000 O   0  0
    1.2470   -0.4840    0.0000 C   0  0
    1.7320    0.1840    0.0000 C   0  0
    1.2470    0.8510    0.0000 C   0  0
    0.4620    0.5960    0.0000 C   0  0
   -0.2520    1.0090    0.0000 C   0  0
   -0.2520    1.8340    0.0000 C   0  0
   -0.9670    2.2460    0.0000 C   0  0
   -1.6820    1.8340    0.0000 C   0  0
   -2.3960    2.2460    0.0000 C   0  0
   -3.1100    1.8340    0.0000 C   0  0
   -3.8250    2.2460    0.0000 O   0  0
   -3.1100    1.0090    0.0000 C   0  0
   -2.3960    0.5960    0.0000 C   0  0
   -1.6820    1.0090    0.0000 C   0  0
   -1.6820    0.1840    0.0000 C   0  0
   -0.9670    0.5960    0.0000 C   0  0
   -0.9670   -0.2290    0.0000 C   0  0
   -0.2520   -0.6410    0.0000 C   0  0
   -0.2520   -1.4660    0.0000 O   0  0
    0.4620   -0.2290    0.0000 C   0  0
    0.4030   -1.0520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  9  1  0
  8 27  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 27  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03619

> <Synonyms>
Deoxycholic Acid

> <Origin>
Drug

> <PreferredName>
Deoxycholic Acid

> <Canonical_Smiles>
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
37765

> <Molecular_Formula>
C24H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.29266

$$$$

  SciTegic01210910592D

 67 72  0  0  1  0            999 V2000
    4.5100   -2.6520    0.0000 C   0  0
    3.7230   -2.3650    0.0000 C   0  0
    3.3190   -1.5880    0.0000 C   0  0
    3.9660   -1.1260    0.0000 C   0  0
    4.4940   -0.4480    0.0000 C   0  0
    5.0360   -1.0760    0.0000 C   0  0
    4.8080    0.4290    0.0000 C   0  0
    5.5370    0.0240    0.0000 O   0  0
    4.8070    1.4080    0.0000 C   0  0
    5.6430    1.2600    0.0000 C   0  0
    4.4240    2.3230    0.0000 C   0  0
    3.7230    3.0940    0.0000 C   0  0
    4.5120    3.0110    0.0000 O   0  0
    5.2230    2.5370    0.0000 C   0  0
    2.6810    3.4180    0.0000 C   0  0
    3.2140    3.4750    0.0000 O   0  0
    2.5210    3.8200    0.0000 C   0  0
    2.8860    4.5970    0.0000 O   0  0
    2.0720    4.6190    0.0000 C   0  0
    1.3890    5.2490    0.0000 C   0  0
    1.2300    4.0680    0.0000 C   0  0
    1.4500    3.2440    0.0000 C   0  0
    0.4270    3.6830    0.0000 O   0  0
   -0.1630    4.3270    0.0000 C   0  0
    1.6540    3.6570    0.0000 C   0  0
    1.6120    4.4240    0.0000 O   0  0
    0.6310    3.1930    0.0000 C   0  0
    0.5640    2.3680    0.0000 O   0  0
   -0.1750    2.5490    0.0000 N   0  0
   -0.7050    3.1830    0.0000 C   0  0
   -1.5380    3.1150    0.0000 C   0  0
   -1.8800    2.3980    0.0000 C   0  0
   -1.4190    1.7100    0.0000 C   0  0
   -0.5760    1.7320    0.0000 C   0  0
   -0.6810    0.8390    0.0000 C   0  0
   -1.5320    0.5690    0.0000 O   0  0
   -0.5210   -0.0010    0.0000 O   0  0
   -0.1420   -0.7280    0.0000 C   0  0
    0.4100   -1.2950    0.0000 C   0  0
   -0.0720   -2.0130    0.0000 C   0  0
    1.0910   -1.6730    0.0000 C   0  0
    0.9140   -2.5140    0.0000 O   0  0
    1.8290   -1.8480    0.0000 C   0  0
    2.5850   -1.8120    0.0000 C   0  0
    2.6010   -2.6420    0.0000 O   0  0
   -0.9220   -1.0810    0.0000 C   0  0
   -1.6820   -0.7300    0.0000 C   0  0
   -1.0860   -1.8880    0.0000 C   0  0
   -1.6670   -2.4490    0.0000 C   0  0
   -2.3730   -2.0240    0.0000 C   0  0
   -3.0910   -2.4250    0.0000 C   0  0
   -3.1000   -3.2510    0.0000 C   0  0
   -3.8080   -3.6640    0.0000 O   0  0
   -4.5000   -3.2280    0.0000 C   0  0
   -4.4980   -2.4040    0.0000 C   0  0
   -5.2120   -1.9920    0.0000 C   0  0
   -5.9260   -2.4040    0.0000 C   0  0
   -6.7110   -2.1490    0.0000 N   0  0
   -6.9650   -1.3650    0.0000 C   0  0
   -7.1960   -2.8170    0.0000 C   0  0
   -6.7110   -3.4840    0.0000 C   0  0
   -5.9260   -3.2290    0.0000 C   0  0
   -5.2130   -3.6420    0.0000 C   0  0
   -2.3900   -3.6720    0.0000 C   0  0
   -1.6740   -3.2700    0.0000 C   0  0
   -2.3530   -4.4910    0.0000 O   0  0
   -3.0760   -4.8850    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 44  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 22  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 25  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 46  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 65  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 64  1  0
 53 54  1  0
 54 55  1  0
 54 63  2  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 62  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03621

> <Synonyms>
L-709,587

> <Origin>
Drug

> <PreferredName>
L-709,587

> <Canonical_Smiles>
CCC1\C=C(\C)/C(O)C(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)C(O)CC1=O)\C(=C\C4CCC(Oc5ccc6c(ccn6C)c5)C(C4)OC)\C

> <MMDid>
37766

> <Molecular_Formula>
C52H76N2O13

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.534743

$$$$

  SciTegic01210910592D

 24 26  0  0  1  0            999 V2000
    1.0840   -3.7370    0.0000 O   0  0
    1.1130   -2.9130    0.0000 C   0  0
    0.3640   -2.5590    0.0000 C   0  0
    0.5660   -1.7550    0.0000 C   0  0
    1.2600   -1.3310    0.0000 C   0  0
    1.2470   -0.4830    0.0000 C   0  0
    0.5110   -0.0570    0.0000 N   0  0
   -0.1200   -0.5020    0.0000 C   0  0
   -0.1420   -1.3580    0.0000 C   0  0
    0.1260    0.8130    0.0000 C   0  0
    0.9260    1.1090    0.0000 C   0  0
    1.7110    0.8510    0.0000 O   0  0
    1.1110    1.9340    0.0000 N   0  0
    0.5080    2.4880    0.0000 C   0  0
   -0.2730    2.2350    0.0000 N   0  0
   -0.4630    1.4180    0.0000 C   0  0
   -1.2620    1.6880    0.0000 O   0  0
    0.3850    3.3170    0.0000 O   0  0
   -0.7590    0.3160    0.0000 C   0  0
   -0.7150   -0.5320    0.0000 C   0  0
   -1.3470   -1.0200    0.0000 C   0  0
   -2.0960   -0.6930    0.0000 C   0  0
   -2.1990    0.1520    0.0000 C   0  0
   -1.5370    0.6200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 16  1  0
 10 19  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 16 17  2  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03622

> <Synonyms>
2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione

> <Origin>
Drug

> <PreferredName>
2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione

> <Canonical_Smiles>
OCCC1CCN(CC1)C2(C(=O)NC(=NC2=O)O)c3ccccc3

> <MMDid>
37767

> <Molecular_Formula>
C17H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.153207

$$$$

  SciTegic01210910592D

 21 24  0  0  0  0            999 V2000
    3.5720   -1.3160    0.0000 O   0  0
    2.8580   -0.9040    0.0000 C   0  0
    2.8580   -0.0790    0.0000 C   0  0
    2.1430    0.3340    0.0000 C   0  0
    1.4290   -0.0790    0.0000 C   0  0
    1.4290   -0.9040    0.0000 C   0  0
    2.1430   -1.3160    0.0000 C   0  0
    0.7140    0.3340    0.0000 C   0  0
    0.7140    1.1590    0.0000 C   0  0
    0.0000    1.5710    0.0000 N   0  0
   -0.7140    1.1590    0.0000 C   0  0
   -1.4290    1.5710    0.0000 C   0  0
   -2.1430    1.1590    0.0000 C   0  0
   -2.1430    0.3340    0.0000 C   0  0
   -2.8580   -0.0790    0.0000 C   0  0
   -2.8580   -0.9040    0.0000 C   0  0
   -2.1430   -1.3160    0.0000 N   0  0
   -1.4290   -0.9040    0.0000 C   0  0
   -1.4290   -0.0790    0.0000 C   0  0
   -0.7140    0.3340    0.0000 C   0  0
    0.0000   -0.0790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 21  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 20  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03623

> <Synonyms>
9-(4-Hydroxyphenyl)-2,7-Phenanthroline

> <Origin>
Drug

> <PreferredName>
9-(4-Hydroxyphenyl)-2,7-Phenanthroline

> <Canonical_Smiles>
Oc1ccc(cc1)c2cnc3ccc4ccncc4c3c2

> <MMDid>
37768

> <Molecular_Formula>
C18H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.094963

$$$$

  SciTegic01210910592D

 16 15  0  0  1  0            999 V2000
   -0.4460   -1.0830    0.0000 C   0  0
   -1.1610   -0.6700    0.0000 C   0  0
   -1.8760   -1.0830    0.0000 N   0  0
   -1.1610    0.1550    0.0000 C   0  0
   -0.4460    0.5670    0.0000 C   0  0
    0.2680    0.1550    0.0000 C   0  0
    0.9820    0.5670    0.0000 C   0  0
    1.6970    0.1550    0.0000 C   0  0
    2.4110    0.5670    0.0000 C   0  0
    3.1260    0.1550    0.0000 C   0  0
    3.1260   -0.6700    0.0000 O   0  0
    3.8400    0.5670    0.0000 O   0  0
   -1.8760    0.5670    0.0000 N   0  0
   -2.5900    0.1550    0.0000 C   0  0
   -2.5900   -0.6700    0.0000 O   0  0
   -3.3040    0.5670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03624

> <Synonyms>
7-(Carboxyamino)-8-Amino-Nonanoic Acid

> <Origin>
Drug

> <PreferredName>
7-(Carboxyamino)-8-Amino-Nonanoic Acid

> <Canonical_Smiles>
CC(N)C(CCCCCC(=O)O)NC(=O)O

> <MMDid>
37769

> <Molecular_Formula>
C10H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.142308

$$$$

  SciTegic01210910592D

 32 34  0  0  1  0            999 V2000
    5.5600   -2.4880    0.0000 N   0  0
    4.8450   -2.0750    0.0000 C   0  0
    4.8450   -1.2500    0.0000 N   0  0
    4.1300   -0.8380    0.0000 C   0  0
    4.1300   -0.0130    0.0000 O   0  0
    3.4160   -1.2500    0.0000 C   0  0
    3.4160   -2.0750    0.0000 C   0  0
    2.7020   -2.4880    0.0000 N   0  0
    1.9870   -2.0750    0.0000 C   0  0
    1.9870   -1.2500    0.0000 C   0  0
    1.2730   -0.8380    0.0000 C   0  0
    0.5580   -1.2500    0.0000 C   0  0
   -0.1560   -0.8380    0.0000 C   0  0
   -0.1560   -0.0130    0.0000 C   0  0
   -0.8710    0.4000    0.0000 C   0  0
   -1.5850   -0.0130    0.0000 C   0  0
   -1.5850   -0.8380    0.0000 C   0  0
   -0.8710   -1.2500    0.0000 C   0  0
   -2.3000    0.4000    0.0000 C   0  0
   -3.0140   -0.0130    0.0000 O   0  0
   -2.3000    1.2250    0.0000 N   0  0
   -3.0140    1.6370    0.0000 C   0  0
   -3.0140    2.4620    0.0000 C   0  0
   -3.7290    2.8750    0.0000 C   0  0
   -3.7290    3.7000    0.0000 C   0  0
   -3.0140    4.1120    0.0000 O   0  0
   -4.4430    4.1120    0.0000 O   0  0
   -3.7290    1.2250    0.0000 C   0  0
   -3.7290    0.4000    0.0000 O   0  0
   -4.4430    1.6370    0.0000 O   0  0
    2.7020   -0.8380    0.0000 C   0  0
    4.1300   -2.4880    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 32  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 31  1  0
  7  8  1  0
  7 32  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 31  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03625

> <Synonyms>
5,10-Dideazatetrahydrofolic Acid

> <Origin>
Drug

> <PreferredName>
5,10-Dideazatetrahydrofolic Acid

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NCC(CCc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)C2)N1

> <MMDid>
37770

> <Molecular_Formula>
C21H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.180485

$$$$

  SciTegic01210910592D

 23 25  0  0  0  0            999 V2000
    3.3920    0.5450    0.0000 C   0  0
    2.6770    0.1320    0.0000 O   0  0
    1.9630    0.5450    0.0000 C   0  0
    1.9630    1.3700    0.0000 C   0  0
    1.2480    1.7820    0.0000 C   0  0
    1.2480    2.6070    0.0000 O   0  0
    0.5340    1.3700    0.0000 C   0  0
   -0.2510    1.6250    0.0000 N   0  0
   -0.5060    2.4090    0.0000 C   0  0
   -0.7360    0.9570    0.0000 C   0  0
   -1.5610    0.9570    0.0000 C   0  0
   -0.2510    0.2900    0.0000 C   0  0
   -0.5060   -0.4950    0.0000 C   0  0
   -1.3130   -0.6660    0.0000 O   0  0
   -1.5680   -1.4510    0.0000 C   0  0
   -2.3740   -1.6220    0.0000 C   0  0
   -2.6300   -2.4070    0.0000 C   0  0
   -2.0770   -3.0200    0.0000 C   0  0
   -1.2700   -2.8490    0.0000 C   0  0
   -1.0160   -2.0640    0.0000 C   0  0
    0.5340    0.5450    0.0000 C   0  0
    1.2480    0.1320    0.0000 C   0  0
    1.2480   -0.6930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 22  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 21  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03626

> <Synonyms>
5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione

> <Origin>
Drug

> <PreferredName>
5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione

> <Canonical_Smiles>
COC1=CC(=O)c2c(C1=O)c(COc3ccccc3)c(C)n2C

> <MMDid>
37771

> <Molecular_Formula>
C18H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.115759

$$$$

  SciTegic01210910592D

 10 12  0  0  0  0            999 V2000
   -0.1570   -0.4740    0.0000 C   0  0
    0.6590    0.2280    0.0000 C   0  0
    0.3230    0.9690    0.0000 C   0  0
   -0.4070    1.0340    0.0000 C   0  0
   -1.0400    0.4540    0.0000 C   0  0
   -0.7410   -0.3540    0.0000 C   0  0
   -0.1890   -1.1130    0.0000 C   0  0
    0.5840   -0.6490    0.0000 C   0  0
    1.1780   -0.2190    0.0000 C   0  0
   -0.2100    0.1240    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03627

> <Synonyms>
Adamantane

> <Origin>
Drug

> <PreferredName>
Adamantane

> <Canonical_Smiles>
C1C2CC3CC(CC1C3)C2

> <MMDid>
37772

> <Molecular_Formula>
C10H16

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.1252

$$$$

  SciTegic01210910592D

 15 15  0  0  0  0            999 V2000
    0.3330   -2.9980    0.0000 C   0  0
   -0.3810   -2.5850    0.0000 C   0  0
   -0.3810   -1.7600    0.0000 C   0  0
    0.3330   -1.3480    0.0000 C   0  0
    0.3330   -0.5220    0.0000 C   0  0
   -0.3810   -0.1100    0.0000 C   0  0
   -0.3810    0.7150    0.0000 N   0  0
    0.3330    1.1280    0.0000 C   0  0
    1.0480    0.7150    0.0000 O   0  0
    0.3330    1.9520    0.0000 P   0  0
   -0.4920    1.9520    0.0000 O   0  0
    1.1580    1.9520    0.0000 O   0  0
    0.3330    2.7780    0.0000 O   0  0
   -1.0960   -0.5220    0.0000 C   0  0
   -1.0960   -1.3480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 15  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 14  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03628

> <Synonyms>
ISO24

> <Origin>
Drug

> <PreferredName>
ISO24

> <Canonical_Smiles>
CCc1ccc(NC(=O)P(=O)(O)O)cc1

> <MMDid>
37773

> <Molecular_Formula>
C9H12NO4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.050396

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
   -0.4200   -2.4750    0.0000 C   0  0
   -0.4200   -1.6500    0.0000 C   0  0
    0.2940   -1.2380    0.0000 C   0  0
    1.0090   -1.6500    0.0000 O   0  0
    0.2940   -0.4120    0.0000 C   0  0
    1.0090    0.0000    0.0000 C   0  0
    1.7230   -0.4120    0.0000 O   0  0
   -0.4200    0.0000    0.0000 C   0  0
   -0.4200    0.8250    0.0000 C   0  0
    0.2940    1.2380    0.0000 O   0  0
    0.2940    2.0620    0.0000 P   0  0
   -0.5310    2.0620    0.0000 O   0  0
    1.1190    2.0620    0.0000 O   0  0
    0.2940    2.8880    0.0000 O   0  0
   -1.1350   -0.4120    0.0000 C   0  0
   -1.1350   -1.2380    0.0000 N   0  3
   -1.8490   -1.6500    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2 16  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 15 16  1  0
 16 17  1  0
M  CHG  2  16   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03629

> <Synonyms>
Pyridoxal-5'-Phosphate-N-Oxide

> <Origin>
Drug

> <PreferredName>
Pyridoxal-5'-Phosphate-N-Oxide

> <Canonical_Smiles>
Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-]

> <MMDid>
37774

> <Molecular_Formula>
C8H10NO7P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.019491

$$$$

  SciTegic01210910592D

  9  9  0  0  0  0            999 V2000
    0.7940   -1.5580    0.0000 S   0  0
    0.0790   -1.1460    0.0000 C   0  0
    0.0790   -0.3210    0.0000 C   0  0
    0.7940    0.0920    0.0000 C   0  0
    0.7940    0.9170    0.0000 C   0  0
    0.0790    1.3290    0.0000 C   0  0
   -0.6350    0.9170    0.0000 C   0  0
   -0.6350    0.0920    0.0000 C   0  0
   -1.3500   -0.3210    0.0000 I   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03630

> <Synonyms>
2-Iodobenzylthio Group

> <Origin>
Drug

> <PreferredName>
2-Iodobenzylthio Group

> <Canonical_Smiles>
SCc1ccccc1I

> <MMDid>
37775

> <Molecular_Formula>
C7H7IS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.931314

$$$$

  SciTegic01210910592D

 15 15  0  0  1  0            999 V2000
    1.1430   -0.7700    0.0000 N   0  0
    0.4290   -1.1820    0.0000 C   0  0
   -0.2860   -0.7700    0.0000 C   0  0
   -0.2860    0.0550    0.0000 C   0  0
    0.4290    0.4680    0.0000 C   0  0
    0.4290    1.2920    0.0000 C   0  0
    1.1430    1.7050    0.0000 N   0  0
   -0.2860    1.7050    0.0000 C   0  0
   -1.0000    1.2920    0.0000 C   0  0
   -1.0000    0.4680    0.0000 C   0  0
   -1.7150    0.0550    0.0000 O   0  0
   -0.2860    2.5300    0.0000 O   0  0
    0.4290   -2.0070    0.0000 C   0  0
   -0.2860   -2.4200    0.0000 O   0  0
    1.1430   -2.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03631

> <Synonyms>
3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine

> <Origin>
Drug

> <PreferredName>
3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine

> <Canonical_Smiles>
NC(CC1=CC(=N)C(=CC1=O)O)C(=O)O

> <MMDid>
37776

> <Molecular_Formula>
C9H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.064058

$$$$

  SciTegic01210910592D

 48 49  0  0  1  0            999 V2000
   -3.9670   -6.3870    0.0000 C   0  0
   -3.2800   -5.9310    0.0000 N   0  0
   -3.3300   -5.1080    0.0000 C   0  0
   -4.0690   -4.7400    0.0000 O   0  0
   -2.6430   -4.6520    0.0000 N   0  0
   -2.6940   -3.8290    0.0000 C   0  0
   -3.4320   -3.4610    0.0000 N   0  0
   -2.0060   -3.3750    0.0000 N   0  0
   -2.0640   -2.5540    0.0000 C   0  0
   -1.3670   -2.1200    0.0000 C   0  0
   -1.3990   -1.3030    0.0000 C   0  0
   -0.7270   -0.8180    0.0000 C   0  0
   -0.1560   -1.4090    0.0000 N   0  0
    0.5920   -1.7560    0.0000 C   0  0
    0.3360   -2.5440    0.0000 O   0  0
    1.4180   -1.8090    0.0000 C   0  0
    1.5720   -2.6230    0.0000 C   0  0
    2.2070   -1.5600    0.0000 N   0  0
    2.8520   -1.0410    0.0000 C   0  0
    3.4780   -1.5780    0.0000 O   0  0
    3.2660   -0.3240    0.0000 C   0  0
    3.3900    0.4930    0.0000 C   0  0
    3.2130    1.2990    0.0000 N   0  0
    2.7570    1.9840    0.0000 C   0  0
    3.3430    2.5620    0.0000 O   0  0
    2.0880    2.4580    0.0000 C   0  0
    1.2950    2.6600    0.0000 C   0  0
    0.4860    2.5620    0.0000 N   0  0
   -0.2400    2.1590    0.0000 C   0  0
   -0.7650    2.6700    0.0000 O   0  0
   -0.8080    1.5380    0.0000 C   0  0
   -1.5250    2.0190    0.0000 C   0  0
   -1.5460    2.8830    0.0000 C   0  0
   -0.8380    3.3630    0.0000 C   0  0
   -0.8710    4.1590    0.0000 C   0  0
   -1.6100    4.5320    0.0000 C   0  0
   -2.3050    4.0890    0.0000 C   0  0
   -2.2620    3.2650    0.0000 C   0  0
   -1.0740    0.7570    0.0000 N   0  0
   -1.8960    0.8990    0.0000 C   0  0
   -1.0480   -0.0630    0.0000 C   0  0
   -1.8640   -0.2360    0.0000 O   0  0
    1.3280    3.4850    0.0000 C   0  0
    0.6420    3.9440    0.0000 O   0  0
    2.0660    3.8560    0.0000 O   0  0
    4.2120    0.5200    0.0000 C   0  0
    4.5990    1.2480    0.0000 O   0  0
    4.6430   -0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 46  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 43  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 39  1  0
 32 33  1  0
 33 34  1  0
 33 38  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 43 44  1  0
 43 45  2  0
 46 47  1  0
 46 48  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03632

> <Synonyms>
Argifin

> <Origin>
Drug

> <PreferredName>
Argifin

> <Canonical_Smiles>
CNC(=O)NC(=N)NCCCC1NC(=O)C(C)NC(=O)CC(NC(=O)CC(NC(=O)C(Cc2ccccc2)N(C)C1=O)C(=O)O)C(=O)O

> <MMDid>
37777

> <Molecular_Formula>
C29H41N9O10

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
9

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.297641

$$$$

  SciTegic01210910592D

 34 33  0  0  1  0            999 V2000
   11.0530    0.2430    0.0000 C   0  0
   10.3390   -0.1700    0.0000 C   0  0
    9.6240    0.2430    0.0000 C   0  0
    8.9100   -0.1700    0.0000 C   0  0
    8.1950    0.2430    0.0000 C   0  0
    7.4810   -0.1700    0.0000 C   0  0
    6.7660    0.2430    0.0000 C   0  0
    6.0520   -0.1700    0.0000 C   0  0
    5.3380    0.2430    0.0000 C   0  0
    4.6230   -0.1700    0.0000 C   0  0
    3.9090    0.2430    0.0000 C   0  0
    3.1940   -0.1700    0.0000 C   0  0
    2.4800    0.2430    0.0000 C   0  0
    1.7650   -0.1700    0.0000 C   0  0
    1.0510    0.2430    0.0000 C   0  0
    0.3360   -0.1700    0.0000 C   0  0
   -0.3780    0.2430    0.0000 C   0  0
   -1.0930   -0.1700    0.0000 C   0  0
   -1.8070    0.2430    0.0000 O   0  0
   -2.5220   -0.1700    0.0000 C   0  0
   -3.2360    0.2430    0.0000 C   0  0
   -3.2360    1.0680    0.0000 O   0  0
   -3.9510   -0.1700    0.0000 C   0  0
   -4.6650    0.2430    0.0000 O   0  0
   -5.3800   -0.1700    0.0000 P   0  0
   -4.9670   -0.8840    0.0000 O   0  0
   -5.7920    0.5450    0.0000 O   0  0
   -6.0940   -0.5820    0.0000 O   0  0
   -6.8080   -0.1700    0.0000 C   0  0
   -7.5230   -0.5820    0.0000 C   0  0
   -8.2370   -0.1700    0.0000 N   0  3
   -8.6500   -0.8840    0.0000 C   0  0
   -7.8250    0.5450    0.0000 C   0  0
   -8.9520    0.2430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  CHG  1  31   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03633

> <Synonyms>
Lpc-Ether

> <Origin>
Drug

> <PreferredName>
Lpc-Ether

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC[N+](C)(C)C

> <MMDid>
37778

> <Molecular_Formula>
C26H57NO6P

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
510.3929

$$$$

  SciTegic01210910592D

 46 48  0  0  1  0            999 V2000
   -4.5040   -4.6810    0.0000 O   0  0
   -5.2190   -4.2680    0.0000 C   0  0
   -5.2190   -3.4440    0.0000 C   0  0
   -4.5040   -3.0310    0.0000 O   0  0
   -4.5040   -2.2060    0.0000 C   0  0
   -3.7900   -1.7940    0.0000 O   0  0
   -3.0750   -2.2060    0.0000 C   0  0
   -2.3610   -1.7940    0.0000 C   0  0
   -1.6460   -2.2060    0.0000 C   0  0
   -0.9320   -1.7940    0.0000 N   0  0
   -0.2170   -2.2060    0.0000 C   0  0
   -0.2170   -3.0310    0.0000 O   0  0
    0.4970   -1.7940    0.0000 C   0  0
    1.2120   -2.2060    0.0000 C   0  0
    1.9260   -1.7940    0.0000 C   0  0
    2.6400   -2.2060    0.0000 C   0  0
    2.6400   -3.0310    0.0000 N   0  0
    3.3550   -3.4440    0.0000 N   0  3
    4.0690   -3.8560    0.0000 N   0  5
    1.9260   -0.9680    0.0000 C   0  0
    1.2120   -0.5560    0.0000 C   0  0
    0.4970   -0.9680    0.0000 C   0  0
    1.2120    0.2690    0.0000 C   0  0
    0.4970    0.6820    0.0000 O   0  0
    1.9260    0.6820    0.0000 N   0  0
    1.9260    1.5060    0.0000 C   0  0
    2.6400    1.9190    0.0000 C   0  0
    2.6400    2.7440    0.0000 C   0  0
    3.3550    3.1560    0.0000 O   0  0
    3.3550    3.9820    0.0000 C   0  0
    4.0690    4.3940    0.0000 O   0  0
    4.0690    5.2190    0.0000 C   0  0
    4.7840    5.6320    0.0000 C   0  0
    5.4980    5.2190    0.0000 O   0  0
    3.3550    5.6320    0.0000 C   0  0
    3.3550    6.4560    0.0000 O   0  0
    2.6400    5.2190    0.0000 C   0  0
    1.9260    5.6320    0.0000 O   0  0
    2.6400    4.3940    0.0000 C   0  0
    1.9260    3.9820    0.0000 O   0  0
   -5.2190   -1.7940    0.0000 C   0  0
   -5.2190   -0.9680    0.0000 O   0  0
   -5.9330   -2.2060    0.0000 C   0  0
   -6.6480   -1.7940    0.0000 O   0  0
   -5.9330   -3.0310    0.0000 C   0  0
   -6.6480   -3.4440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 45  1  0
  4  5  1  0
  5  6  1  0
  5 41  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  2  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 39  1  0
 31 32  1  0
 32 33  1  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
M  CHG  2  18   1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03634

> <Synonyms>
1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene

> <Origin>
Drug

> <PreferredName>
1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene

> <Canonical_Smiles>
OCC1OC(OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCOC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O

> <MMDid>
37779

> <Molecular_Formula>
C27H41N5O14

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.265005

$$$$

  SciTegic01210910592D

  6  5  0  0  0  0            999 V2000
    1.1690    0.2250    0.0000 C   0  0
    0.5460   -0.3150    0.0000 C   0  0
   -0.2340   -0.0450    0.0000 S   0  0
   -0.5040   -0.8250    0.0000 O   0  0
    0.0360    0.7340    0.0000 O   0  0
   -1.0130    0.2250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03635

> <Synonyms>
Ethanesulfonic Acid

> <Origin>
Drug

> <PreferredName>
Ethanesulfonic Acid

> <Canonical_Smiles>
CCS(=O)(=O)O

> <MMDid>
37780

> <Molecular_Formula>
C2H6O3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.003766

$$$$

  SciTegic01210910592D

  8  7  0  0  0  0            999 V2000
   -1.2500   -0.9280    0.0000 N   0  0
   -1.2500   -0.1030    0.0000 C   0  0
   -1.9650    0.3090    0.0000 N   0  3
   -0.5360    0.3090    0.0000 N   0  0
    0.1790   -0.1030    0.0000 C   0  0
    0.8930    0.3090    0.0000 C   0  0
    1.6080   -0.1030    0.0000 C   0  0
    2.3220    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03637

> <Synonyms>
Guanidine-3-Propanol

> <Origin>
Drug

> <PreferredName>
Guanidine-3-Propanol

> <Canonical_Smiles>
NC(=[NH2+])NCCCO

> <MMDid>
37781

> <Molecular_Formula>
C4H12N3O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
118.098586

$$$$

  SciTegic01210910592D

 40 44  0  0  1  0            999 V2000
    1.7010   -2.7500    0.0000 N   0  0
    0.9860   -3.1630    0.0000 C   0  0
    0.2720   -2.7500    0.0000 N   0  0
   -0.4430   -3.1630    0.0000 C   0  0
   -1.2270   -2.9080    0.0000 N   0  0
   -1.7120   -3.5750    0.0000 C   0  0
   -1.2270   -4.2430    0.0000 N   0  0
   -0.4430   -3.9880    0.0000 C   0  0
    0.2720   -4.4000    0.0000 C   0  0
    0.2720   -5.2250    0.0000 O   0  0
    0.9860   -3.9880    0.0000 N   0  0
   -1.4820   -2.1230    0.0000 C   0  0
   -0.9970   -1.4560    0.0000 O   0  0
   -1.4820   -0.7880    0.0000 C   0  0
   -1.2270   -0.0040    0.0000 C   0  0
   -0.4200    0.1680    0.0000 O   0  0
   -0.1660    0.9520    0.0000 P   0  0
   -0.9500    1.2070    0.0000 O   0  0
    0.6190    0.6980    0.0000 O   0  0
    0.0890    1.7370    0.0000 O   0  0
    0.8960    1.9090    0.0000 C   0  0
    1.5100    1.3570    0.0000 C   0  0
    1.4230    0.5360    0.0000 O   0  0
    2.2240    1.7690    0.0000 C   0  0
    2.9780    1.4340    0.0000 C   0  0
    3.0640    0.6130    0.0000 O   0  0
    2.0520    2.5760    0.0000 O   0  0
    1.2320    2.6620    0.0000 C   0  0
    0.8200    3.3770    0.0000 N   0  0
    1.2320    4.0910    0.0000 C   0  0
    0.8200    4.8060    0.0000 C   0  0
   -0.0060    4.8060    0.0000 C   0  0
   -0.4180    4.0910    0.0000 N   0  0
   -0.0060    3.3770    0.0000 C   0  0
   -0.4180    2.6620    0.0000 O   0  0
   -0.4180    5.5200    0.0000 N   0  0
   -2.2670   -1.0430    0.0000 C   0  0
   -2.9340   -0.5580    0.0000 O   0  0
   -2.2670   -1.8680    0.0000 C   0  0
   -2.9340   -2.3530    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 39  1  0
 13 14  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 28  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 36  1  0
 33 34  1  0
 34 35  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03638

> <Synonyms>
Cytidyl-2'-5'-Phospho-Guanosine

> <Origin>
Drug

> <PreferredName>
Cytidyl-2'-5'-Phospho-Guanosine

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OC4C(O)C(CO)OC4N5C=CC(=NC5=O)N)C(O)C3O)C(=O)N1

> <MMDid>
37782

> <Molecular_Formula>
C19H25N8O12P

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.132959

$$$$

  SciTegic01210910592D

 12 11  0  0  0  0            999 V2000
    3.8100    0.2750    0.0000 N   0  0
    3.0960   -0.1380    0.0000 C   0  0
    2.3820    0.2750    0.0000 C   0  0
    1.6670   -0.1380    0.0000 C   0  0
    0.9530    0.2750    0.0000 C   0  0
    0.2380   -0.1380    0.0000 C   0  0
   -0.4760    0.2750    0.0000 C   0  0
   -1.1910   -0.1380    0.0000 C   0  0
   -1.9050    0.2750    0.0000 N   0  0
   -2.6200   -0.1380    0.0000 C   0  0
   -2.6200   -0.9620    0.0000 N   0  0
   -3.3340    0.2750    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03639

> <Synonyms>
1-Guanidinium-7-Aminoheptane

> <Origin>
Drug

> <PreferredName>
1-Guanidinium-7-Aminoheptane

> <Canonical_Smiles>
NCCCCCCCNC(N)N

> <MMDid>
37783

> <Molecular_Formula>
C8H22N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.184446

$$$$

  SciTegic01210910592D

 24 25  0  0  1  0            999 V2000
    0.2440   -2.3380    0.0000 O   0  0
    0.4990   -1.5530    0.0000 C   0  0
    1.2840   -1.2980    0.0000 C   0  0
    1.2840   -0.4730    0.0000 C   0  0
    0.4990   -0.2180    0.0000 O   0  0
    0.0140   -0.8850    0.0000 C   0  0
   -0.8100   -0.8850    0.0000 C   0  0
   -1.2230   -0.1710    0.0000 O   0  0
   -2.0480   -0.1710    0.0000 P   0  0
   -2.0480   -0.9960    0.0000 O   0  0
   -2.0480    0.6540    0.0000 O   0  0
   -2.8730   -0.1710    0.0000 N   0  0
   -3.2860    0.5440    0.0000 P   0  0
   -4.0000    0.1310    0.0000 O   0  0
   -2.5710    0.9560    0.0000 O   0  0
   -3.6980    1.2580    0.0000 O   0  0
    1.9520    0.0120    0.0000 N   0  0
    2.7050   -0.3240    0.0000 C   0  0
    3.3730    0.1610    0.0000 C   0  0
    3.2860    0.9820    0.0000 C   0  0
    3.9540    1.4670    0.0000 O   0  0
    2.5330    1.3170    0.0000 N   0  0
    1.8650    0.8320    0.0000 C   0  0
    1.1120    1.1680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03641

> <Synonyms>
2,4(1h,3h)-Pyrimidinedione, 1-[2-Deoxy-5-O-[Hydroxy(Phosphonoamino)Phosphinyl]-Beta-D-Erythro-Pentofuranosyl]-

> <Origin>
Drug

> <PreferredName>
2,4(1h,3h)-Pyrimidinedione, 1-[2-Deoxy-5-O-[Hydroxy(Phosphonoamino)Phosphinyl]-Beta-D-Erythro-Pentofuranosyl]-

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)NP(=O)(O)O)N2C=CC(=O)NC2=O

> <MMDid>
37784

> <Molecular_Formula>
C9H15N3O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.023271

$$$$

  SciTegic01210910592D

 37 40  0  0  1  0            999 V2000
   -0.9120   -2.8420    0.0000 C   0  0
   -0.0870   -2.8420    0.0000 C   0  0
    0.3250   -3.5570    0.0000 C   0  0
    0.3250   -2.1280    0.0000 C   0  0
   -0.0870   -1.4130    0.0000 C   0  0
   -0.9120   -1.4130    0.0000 N   0  0
   -1.3250   -2.1280    0.0000 C   0  0
   -1.3250   -2.9530    0.0000 O   0  0
   -2.1500   -2.1280    0.0000 C   0  0
   -2.6340   -1.4600    0.0000 O   0  0
   -3.4190   -1.7150    0.0000 C   0  0
   -4.1340   -1.3030    0.0000 C   0  0
   -4.8480   -1.7150    0.0000 C   0  0
   -4.8480   -2.5400    0.0000 C   0  0
   -4.1340   -2.9530    0.0000 C   0  0
   -3.4190   -2.5400    0.0000 C   0  0
   -2.6340   -2.7950    0.0000 C   0  0
    0.3250   -0.6990    0.0000 C   0  0
   -0.0870    0.0160    0.0000 O   0  0
    1.1500   -0.6990    0.0000 N   0  0
    1.5630    0.0160    0.0000 C   0  0
    2.3860   -0.0460    0.0000 C   0  0
    2.9470    0.5590    0.0000 C   0  0
    2.8240    1.3750    0.0000 C   0  0
    2.1090    1.7870    0.0000 N   0  0
    1.3410    1.4860    0.0000 C   0  0
    1.0980    0.6970    0.0000 C   0  0
    0.2820    0.5740    0.0000 O   0  0
    2.1710    2.6100    0.0000 S   0  0
    1.3480    2.6710    0.0000 O   0  0
    2.9940    2.5480    0.0000 O   0  0
    2.2330    3.4320    0.0000 C   0  0
    2.9760    3.7900    0.0000 C   0  0
    3.0380    4.6130    0.0000 C   0  0
    2.3560    5.0780    0.0000 C   0  0
    1.6130    4.7200    0.0000 C   0  0
    1.5510    3.8970    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 27  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 29  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03642

> <Synonyms>
Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide

> <Origin>
Drug

> <PreferredName>
Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)c1oc2ccccc2c1)C(=O)NC3CCCN(CC3=O)S(=O)(=O)c4ccccn4

> <MMDid>
37785

> <Molecular_Formula>
C26H30N4O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.188607

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  3
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 N   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 C   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  CHG  2   3   1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03643

> <Synonyms>
CRA_1144

> <Origin>
Drug

> <PreferredName>
CRA_1144

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)c3ccccc3[O-]

> <MMDid>
37786

> <Molecular_Formula>
C14H12N4O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.101111

$$$$

  SciTegic01210910592D

  9  8  0  0  0  0            999 V2000
    1.9770    0.1820    0.0000 O   0  0
    1.3140   -0.3100    0.0000 N   0  0
    0.5570    0.0180    0.0000 C   0  0
    0.4630    0.8380    0.0000 O   0  0
   -0.1050   -0.4740    0.0000 C   0  0
   -0.8620   -0.1460    0.0000 P   0  0
   -1.1900   -0.9030    0.0000 O   0  0
   -0.5340    0.6110    0.0000 O   0  0
   -1.6190    0.1820    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03645

> <Synonyms>
Phosphonoacetohydroxamic Acid

> <Origin>
Drug

> <PreferredName>
Phosphonoacetohydroxamic Acid

> <Canonical_Smiles>
ONC(=O)CP(=O)(O)O

> <MMDid>
37787

> <Molecular_Formula>
C2H6NO5P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.998361

$$$$

  SciTegic01210910592D

 27 29  0  0  0  0            999 V2000
    5.1700    2.2540    0.0000 S   0  0
    2.9380   -0.2850    0.0000 O   0  0
    6.7660    2.4620    0.0000 O   0  0
    7.1260    0.7670    0.0000 O   0  0
    4.6700   -0.2850    0.0000 N   0  0
    5.5360   -0.7850    0.0000 C   0  0
    4.6700    0.7150    0.0000 C   0  0
    6.4020   -0.2850    0.0000 C   0  0
    5.5360   -1.7850    0.0000 C   0  0
    3.8040   -0.7850    0.0000 C   0  0
    3.8610    1.3030    0.0000 C   0  0
    5.4790    1.3030    0.0000 C   0  0
    4.1700    2.2540    0.0000 C   0  0
    3.8040   -1.7850    0.0000 C   0  0
    3.5820    3.0630    0.0000 C   0  0
    2.9380   -2.2850    0.0000 C   0  0
    4.6700   -2.2850    0.0000 C   0  0
    6.4570    1.5100    0.0000 C   0  0
    3.8040   -3.7850    0.0000 C   0  0
    2.9380   -3.2850    0.0000 C   0  0
    4.6700   -3.2850    0.0000 C   0  0
    2.5880    2.9580    0.0000 C   0  0
    3.9890    3.9760    0.0000 C   0  0
    2.0000    3.7670    0.0000 C   0  0
    3.4010    4.7850    0.0000 C   0  0
    3.8040   -4.7850    0.0000 C   0  0
    2.4070    4.6810    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
  2 10  2  0
  3 18  1  0
  4 18  2  0
  5  6  1  0
  5  7  1  0
  5 10  1  0
  6  8  1  0
  6  9  1  0
  7 11  1  0
  7 12  2  0
 10 14  1  0
 11 13  2  0
 12 18  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 22  2  0
 15 23  1  0
 16 20  1  0
 17 21  2  0
 19 20  2  0
 19 21  1  0
 19 26  1  0
 22 24  1  0
 23 25  2  0
 24 27  2  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03647

> <Synonyms>
3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

> <Canonical_Smiles>
CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(=O)O)c3ccccc3

> <MMDid>
37788

> <Molecular_Formula>
C22H21NO3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.124215

$$$$

  SciTegic01210910592D

 50 51  0  0  1  0            999 V2000
   -0.7140   -4.1250    0.0000 C   0  0
   -0.7140   -3.3000    0.0000 C   0  0
    0.0000   -2.8880    0.0000 C   0  0
    0.0000   -2.0620    0.0000 C   0  0
    0.7140   -1.6500    0.0000 C   0  0
    0.7140   -0.8250    0.0000 C   0  0
    0.0000   -0.4120    0.0000 N   0  0
    0.0000    0.4120    0.0000 N   0  0
   -0.7140    0.8250    0.0000 C   0  0
   -0.7140    1.6500    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
    0.0000    2.8880    0.0000 C   0  0
    0.7140    3.3000    0.0000 C   0  0
    0.7140    4.1250    0.0000 C   0  0
   -1.4290    2.0620    0.0000 C   0  0
   -2.1430    1.6500    0.0000 O   0  0
   -1.4290    2.8880    0.0000 N   0  0
   -2.1430    3.3000    0.0000 C   0  0
   -2.8580    2.8880    0.0000 C   0  0
   -3.5720    3.3000    0.0000 C   0  0
   -4.2870    2.8880    0.0000 C   0  0
   -5.0010    3.3000    0.0000 C   0  0
   -5.7160    2.8880    0.0000 N   0  0
   -2.1430    4.1250    0.0000 C   0  0
   -1.4290    4.5380    0.0000 O   0  0
   -2.8580    4.5380    0.0000 N   0  0
   -2.8580    5.3620    0.0000 C   0  0
   -2.1430    5.7750    0.0000 C   0  0
   -2.1430    6.6000    0.0000 C   0  0
   -2.8580    7.0120    0.0000 C   0  0
   -3.5720    6.6000    0.0000 C   0  0
   -3.5720    5.7750    0.0000 C   0  0
    1.4290   -2.0620    0.0000 C   0  0
    2.1430   -1.6500    0.0000 O   0  0
    1.4290   -2.8880    0.0000 N   0  0
    2.1430   -3.3000    0.0000 C   0  0
    2.8580   -2.8880    0.0000 C   0  0
    3.5720   -3.3000    0.0000 C   0  0
    4.2870   -2.8880    0.0000 C   0  0
    5.0010   -3.3000    0.0000 C   0  0
    5.7160   -2.8880    0.0000 N   0  0
    2.1430   -4.1250    0.0000 C   0  0
    1.4290   -4.5380    0.0000 O   0  0
    2.8580   -4.5380    0.0000 N   0  0
    2.8580   -5.3620    0.0000 C   0  0
    2.1430   -5.7750    0.0000 C   0  0
    2.1430   -6.6000    0.0000 C   0  0
    2.8580   -7.0120    0.0000 C   0  0
    3.5720   -6.6000    0.0000 C   0  0
    3.5720   -5.7750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 33  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 42  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 50  2  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03648

> <Synonyms>
2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide

> <Origin>
Drug

> <PreferredName>
2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide

> <Canonical_Smiles>
CCCCC(CNNCC(CCCC)C(=O)NC(CCCCN)C(=O)Nc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc2ccccc2

> <MMDid>
37789

> <Molecular_Formula>
C38H62N8O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.489402

$$$$

  SciTegic01210910592D

 17 17  0  0  0  0            999 V2000
    0.4280    0.2780    0.0000 O   0  0
    0.8410   -0.4370    0.0000 P   0  0
    1.2530   -1.1510    0.0000 O   0  0
    1.5550   -0.0240    0.0000 O   0  0
    0.1260   -0.8490    0.0000 C   0  0
   -0.5880   -0.4370    0.0000 N   0  0
   -0.5880    0.3880    0.0000 C   0  0
    0.1260    0.8010    0.0000 C   0  0
    0.1260    1.6260    0.0000 C   0  0
   -0.5880    2.0380    0.0000 C   0  0
   -0.5880    2.8630    0.0000 Cl  0  0
   -1.3030    1.6260    0.0000 C   0  0
   -1.3030    0.8010    0.0000 N   0  0
    0.1260   -1.6740    0.0000 P   0  0
    0.9510   -1.6740    0.0000 O   0  0
   -0.6990   -1.6740    0.0000 O   0  0
    0.1260   -2.4990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03649

> <Synonyms>
[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate

> <Origin>
Drug

> <PreferredName>
[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate

> <Canonical_Smiles>
OP(=O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O

> <MMDid>
37790

> <Molecular_Formula>
C6H9ClN2O6P2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.96243971

$$$$

  SciTegic01210910592D

 18 20  0  0  0  0            999 V2000
    6.2620   -1.0850    0.0000 O   0  0
    8.9030    1.4950    0.0000 O   0  0
    4.9890    0.6700    0.0000 N   0  0
    4.6780   -1.8900    0.0000 N   0  0
    3.7320   -0.5850    0.0000 C   0  0
    4.6780   -0.2800    0.0000 C   0  0
    3.7320   -1.5850    0.0000 C   0  0
    5.9670    0.8770    0.0000 C   0  0
    5.2620   -1.0850    0.0000 C   0  0
    2.8660   -0.0850    0.0000 C   0  0
    2.8660   -2.0850    0.0000 C   0  0
    2.0000   -0.5850    0.0000 C   0  0
    6.6350    0.1320    0.0000 C   0  0
    6.2780    1.8270    0.0000 C   0  0
    2.0000   -1.5850    0.0000 C   0  0
    7.6140    0.3390    0.0000 C   0  0
    7.2570    2.0340    0.0000 C   0  0
    7.9240    1.2890    0.0000 C   0  0
  1  9  2  0
  2 18  1  0
  3  6  1  0
  3  8  1  0
  4  7  2  0
  4  9  1  0
  5  6  2  0
  5  7  1  0
  5 10  1  0
  6  9  1  0
  7 11  1  0
  8 13  2  0
  8 14  1  0
 10 12  2  0
 11 15  2  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03650

> <Synonyms>
(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One

> <Origin>
Drug

> <PreferredName>
(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One

> <Canonical_Smiles>
Oc1ccc(NC2=C3C=CC=CC3=NC2=O)cc1

> <MMDid>
37791

> <Molecular_Formula>
C14H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.074228

$$$$

  SciTegic01210910592D

 16 16  0  0  0  0            999 V2000
    0.0000   -1.5470    0.0000 O   0  0
    0.0000   -0.7220    0.0000 C   0  0
    0.7140   -0.3090    0.0000 C   0  0
    0.7140    0.5160    0.0000 C   0  0
    0.0000    0.9280    0.0000 C   0  0
   -0.7140    0.5160    0.0000 C   0  0
   -0.7140   -0.3090    0.0000 C   0  0
   -1.4290   -0.7220    0.0000 N   0  3
   -1.4290   -1.5470    0.0000 O   0  5
   -2.1430   -0.3090    0.0000 O   0  0
    0.0000    1.7530    0.0000 N   0  3
   -0.7140    2.1660    0.0000 O   0  5
    0.7140    2.1660    0.0000 O   0  0
    1.4290   -0.7220    0.0000 N   0  3
    1.4290   -1.5470    0.0000 O   0  5
    2.1430   -0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  3 14  1  0
  4  5  1  0
  5  6  2  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  2  0
M  CHG  6   8   1   9  -1  11   1  12  -1  14   1  15  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03651

> <Synonyms>
2,4,6-Trinitrophenol

> <Origin>
Drug

> <PreferredName>
2,4,6-Trinitrophenol

> <Canonical_Smiles>
Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
37792

> <Molecular_Formula>
C6H3N3O7

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.997102

$$$$

  SciTegic01210910592D

 13 13  0  0  0  0            999 V2000
    1.2090   -2.4750    0.0000 C   0  0
    0.4950   -2.0620    0.0000 C   0  0
    0.4950   -1.2380    0.0000 N   0  0
    1.2090   -0.8250    0.0000 C   0  0
   -0.2200   -0.8250    0.0000 C   0  0
   -0.2200    0.0000    0.0000 C   0  0
    0.4950    0.4120    0.0000 C   0  0
    0.4950    1.2380    0.0000 N   0  0
   -0.2200    1.6500    0.0000 C   0  0
   -0.2200    2.4750    0.0000 C   0  0
   -0.9340    1.2380    0.0000 N   0  0
   -0.9340    0.4120    0.0000 C   0  0
   -1.6490    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03653

> <Synonyms>
5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine

> <Origin>
Drug

> <PreferredName>
5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine

> <Canonical_Smiles>
CCN(C)Cc1cnc(C)nc1N

> <MMDid>
37793

> <Molecular_Formula>
C9H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.137496

$$$$

  SciTegic01210910592D

 10  9  0  0  1  0            999 V2000
    3.0010    0.0820    0.0000 C   0  0
    2.2860   -0.3300    0.0000 C   0  0
    1.5720    0.0820    0.0000 C   0  0
    0.8570   -0.3300    0.0000 S   0  0
    0.1430    0.0820    0.0000 S   0  0
   -0.5720   -0.3300    0.0000 C   0  0
   -1.2860    0.0820    0.0000 C   0  0
   -1.2860    0.9080    0.0000 N   0  0
   -2.0010   -0.3300    0.0000 C   0  0
   -2.7150    0.0820    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03654

> <Synonyms>
S,S-Propylthiocysteine

> <Origin>
Drug

> <PreferredName>
S,S-Propylthiocysteine

> <Canonical_Smiles>
CCCSSCC(N)C=O

> <MMDid>
37794

> <Molecular_Formula>
C6H13NOS2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.043856

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
   -1.7380    1.2250    0.0000 C   0  0
   -1.0690    0.7430    0.0000 C   0  0
   -1.1520   -0.0780    0.0000 C   0  0
   -1.9040   -0.4160    0.0000 C   0  0
   -2.5730    0.0660    0.0000 C   0  0
   -0.4820   -0.5600    0.0000 C   0  0
   -0.5660   -1.3810    0.0000 N   0  0
   -1.3180   -1.7200    0.0000 C   0  0
   -1.9870   -1.2370    0.0000 C   0  0
   -1.4010   -2.5400    0.0000 O   0  0
    0.2700   -0.2220    0.0000 C   0  0
    0.9860   -0.6320    0.0000 C   0  0
    1.0750   -1.4520    0.0000 O   0  0
    1.5970   -0.0770    0.0000 C   0  0
    1.2580    0.6750    0.0000 C   0  0
    0.4380    0.5860    0.0000 C   0  0
   -0.1160    1.1970    0.0000 N   0  0
    0.1360    1.9820    0.0000 C   0  0
    0.9420    2.1570    0.0000 N   0  0
   -0.4180    2.5930    0.0000 N   0  0
    2.4050   -0.2460    0.0000 C   0  0
    2.9540    0.3690    0.0000 O   0  0
    2.6620   -1.0300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03655

> <Synonyms>
Bcx-1812

> <Origin>
Drug

> <PreferredName>
Bcx-1812

> <Canonical_Smiles>
CCC(CC)C(NC(=O)C)C1C(O)C(CC1NC(=N)N)C(=O)O

> <MMDid>
37795

> <Molecular_Formula>
C15H28N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.211056

$$$$

  SciTegic01210910592D

 27 28  0  0  1  0            999 V2000
    3.2020   -2.1540    0.0000 C   0  0
    3.2020   -1.3290    0.0000 O   0  0
    2.4870   -0.9170    0.0000 C   0  0
    1.7730   -1.3290    0.0000 O   0  0
    2.4870   -0.0920    0.0000 C   0  0
    3.2020    0.3210    0.0000 C   0  0
    3.2020    1.1460    0.0000 C   0  0
    2.4870    1.5580    0.0000 C   0  0
    1.7730    1.1460    0.0000 C   0  0
    1.7730    0.3210    0.0000 C   0  0
    1.0580   -0.0920    0.0000 S   0  0
    1.4710   -0.8060    0.0000 O   0  0
    0.6460    0.6230    0.0000 O   0  0
    0.3440   -0.5040    0.0000 N   0  0
   -0.3700   -0.0920    0.0000 C   0  0
   -0.3700    0.7330    0.0000 O   0  0
   -1.0850   -0.5040    0.0000 N   0  0
   -1.0850   -1.3290    0.0000 C   0  0
   -1.7990   -0.0920    0.0000 C   0  0
   -1.7990    0.7330    0.0000 N   0  0
   -2.5140    1.1460    0.0000 C   0  0
   -2.5140    1.9710    0.0000 C   0  0
   -3.2280    0.7330    0.0000 N   0  0
   -3.2280   -0.0920    0.0000 C   0  0
   -3.9430   -0.5040    0.0000 O   0  0
   -4.6570   -0.0920    0.0000 C   0  0
   -2.5140   -0.5040    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 27  2  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03656

> <Synonyms>
Tribenuron Methyl

> <Origin>
Drug

> <PreferredName>
Tribenuron Methyl

> <Canonical_Smiles>
COC(=O)C1CCCCC1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2

> <MMDid>
37796

> <Molecular_Formula>
C15H23N5O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.136906

$$$$

  SciTegic01210910592D

 16 16  0  0  1  0            999 V2000
    1.1160   -2.7590    0.0000 C   0  0
    0.4020   -2.3460    0.0000 O   0  0
    0.4020   -1.5210    0.0000 C   0  0
    1.1160   -1.1090    0.0000 O   0  0
   -0.3130   -1.1090    0.0000 N   0  0
   -0.3130   -0.2840    0.0000 C   0  0
    0.4020    0.1290    0.0000 O   0  0
    0.4020    0.9540    0.0000 C   0  0
    1.1160    1.3660    0.0000 C   0  0
    1.8310    0.9540    0.0000 O   0  0
   -0.3130    1.3660    0.0000 C   0  0
   -0.3130    2.1910    0.0000 O   0  0
   -1.0270    0.9540    0.0000 C   0  0
   -1.7420    1.3660    0.0000 O   0  0
   -1.0270    0.1290    0.0000 C   0  0
   -1.7420   -0.2840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03657

> <Synonyms>
1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose

> <Origin>
Drug

> <PreferredName>
1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose

> <Canonical_Smiles>
COC(=O)NC1OC(CO)C(O)C(O)C1O

> <MMDid>
37797

> <Molecular_Formula>
C8H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.084854

$$$$

  SciTegic01210910592D

 25 26  0  0  1  0            999 V2000
   -2.0340   -2.2380    0.0000 C   0  0
   -2.0220   -1.4130    0.0000 C   0  0
   -2.4970   -2.0880    0.0000 C   0  0
   -1.2370   -1.1580    0.0000 S   0  0
   -1.2370   -0.3340    0.0000 C   0  0
   -2.0220   -0.0790    0.0000 N   0  0
   -2.5070   -0.7460    0.0000 C   0  0
   -3.3320   -0.7460    0.0000 C   0  0
   -3.7440   -1.4600    0.0000 O   0  0
   -3.7440   -0.0320    0.0000 O   0  0
   -0.5700    0.1510    0.0000 C   0  0
    0.1840   -0.1840    0.0000 N   0  0
    0.8510    0.3010    0.0000 C   0  0
    0.7650    1.1210    0.0000 O   0  0
    1.6050   -0.0350    0.0000 C   0  0
    1.6910   -0.8550    0.0000 N   0  0
    2.2720    0.4500    0.0000 C   0  0
    3.0260    0.1150    0.0000 C   0  0
    3.6940    0.6000    0.0000 C   0  0
    3.6070    1.4200    0.0000 C   0  0
    4.2750    1.9050    0.0000 O   0  0
    2.8540    1.7560    0.0000 C   0  0
    2.1860    1.2710    0.0000 C   0  0
   -0.6560    0.9720    0.0000 C   0  0
   -1.4100    1.3080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 24 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03658

> <Synonyms>
2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

> <Canonical_Smiles>
CC1(C)SC(NC1C(=O)O)C(NC(=O)C(N)c2ccc(O)cc2)C=O

> <MMDid>
37798

> <Molecular_Formula>
C16H21N3O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.120193

$$$$

  SciTegic01210910592D

  5  4  0  0  0  0            999 V2000
    1.4290    0.1650    0.0000 C   0  0
    0.7140   -0.2480    0.0000 C   0  0
    0.0000    0.1650    0.0000 C   0  0
   -0.7140   -0.2480    0.0000 C   0  0
   -1.4290    0.1650    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03659

> <Synonyms>
Butylamine

> <Origin>
Drug

> <PreferredName>
Butylamine

> <Canonical_Smiles>
CCCCN

> <MMDid>
37799

> <Molecular_Formula>
C4H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
73.089149

$$$$

  SciTegic01210910592D

 13 13  0  0  1  0            999 V2000
    1.0990   -0.6350    0.0000 N   0  0
    0.3850   -1.0470    0.0000 C   0  0
   -0.3300   -0.6350    0.0000 C   0  0
   -0.3300    0.1900    0.0000 C   0  0
    0.3850    0.6030    0.0000 C   0  0
    0.3850    1.4280    0.0000 C   0  0
   -0.3300    1.8400    0.0000 C   0  0
   -0.3300    2.6650    0.0000 I   0  0
   -1.0440    1.4280    0.0000 C   0  0
   -1.0440    0.6030    0.0000 C   0  0
    0.3850   -1.8720    0.0000 C   0  0
   -0.3300   -2.2850    0.0000 O   0  0
    1.0990   -2.2850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03660

> <Synonyms>
Iodo-Phenylalanine

> <Origin>
Drug

> <PreferredName>
Iodo-Phenylalanine

> <Canonical_Smiles>
NC(Cc1ccc(I)cc1)C(=O)O

> <MMDid>
37800

> <Molecular_Formula>
C9H10INO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.975622

$$$$

  SciTegic01210910592D

 23 23  0  0  1  0            999 V2000
    1.5220   -3.0670    0.0000 C   0  0
    0.8080   -2.6540    0.0000 C   0  0
    0.8080   -1.8290    0.0000 C   0  0
    0.0930   -1.4170    0.0000 C   0  0
    0.0930   -0.5920    0.0000 N   0  0
    0.8080   -0.1790    0.0000 C   0  0
    0.8080    0.6460    0.0000 C   0  0
    1.5220    1.0580    0.0000 C   0  0
    2.2370    0.6460    0.0000 O   0  0
    1.5220    1.8830    0.0000 C   0  0
    2.2370    2.2960    0.0000 C   0  0
    0.8080    2.2960    0.0000 N   0  0
    0.0930    1.8830    0.0000 C   0  0
    0.0930    1.0580    0.0000 C   0  0
   -0.6210    0.6460    0.0000 C   0  0
   -1.3360    1.0580    0.0000 O   0  0
   -2.0500    0.6460    0.0000 P   0  0
   -1.6380   -0.0690    0.0000 O   0  0
   -2.4630    1.3600    0.0000 O   0  0
   -2.7650    0.2330    0.0000 O   0  0
   -0.6210   -1.8290    0.0000 C   0  0
   -1.3360   -1.4170    0.0000 O   0  0
   -0.6210   -2.6540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03662

> <Synonyms>
Vitamin B6 Complexed with 2-Amino-Pentanoic Acid

> <Origin>
Drug

> <PreferredName>
Vitamin B6 Complexed with 2-Amino-Pentanoic Acid

> <Canonical_Smiles>
CCCC(NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O

> <MMDid>
37801

> <Molecular_Formula>
C13H21N2O7P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.10864

$$$$

  SciTegic01210910592D

 17 18  0  0  0  0            999 V2000
    1.9740   -1.7470    0.0000 C   0  0
    1.2600   -2.1600    0.0000 C   0  0
    1.2600   -2.9850    0.0000 C   0  0
    0.5450   -1.7470    0.0000 C   0  0
   -0.1690   -2.1600    0.0000 O   0  0
    0.5450   -0.9220    0.0000 C   0  0
   -0.1690   -0.5100    0.0000 O   0  0
   -0.1690    0.3150    0.0000 C   0  0
    0.5450    0.7280    0.0000 N   0  0
    0.5450    1.5530    0.0000 C   0  0
    1.2600    1.9650    0.0000 N   0  0
   -0.1690    1.9650    0.0000 N   0  0
   -0.8840    1.5530    0.0000 C   0  0
   -1.6680    1.8080    0.0000 N   0  0
   -2.1530    1.1400    0.0000 C   0  0
   -1.6680    0.4730    0.0000 N   0  0
   -0.8840    0.7280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 17  2  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 17  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03663

> <Synonyms>
1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

> <Origin>
Drug

> <PreferredName>
1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

> <Canonical_Smiles>
CC(C)C(=O)COc1nc(N)nc2nc[nH]c12

> <MMDid>
37802

> <Molecular_Formula>
C10H13N5O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.106925

$$$$

  SciTegic01210910592D

 55 59  0  0  1  0            999 V2000
   -0.1030   -4.5470    0.0000 N   0  0
   -0.2760   -3.7370    0.0000 C   0  0
    0.4220   -3.3230    0.0000 N   0  0
    0.4020   -2.5420    0.0000 C   0  0
   -0.3820   -2.1100    0.0000 N   0  0
   -1.0220   -2.4840    0.0000 C   0  0
   -1.7800   -2.1880    0.0000 N   0  0
   -2.2840   -2.8540    0.0000 C   0  0
   -1.8100   -3.5370    0.0000 N   0  0
   -1.0220   -3.3170    0.0000 C   0  0
   -2.0360   -1.3960    0.0000 C   0  0
   -1.5810   -0.7210    0.0000 O   0  0
   -2.0680   -0.0560    0.0000 C   0  0
   -2.0800    0.7700    0.0000 C   0  0
   -1.3230    1.1380    0.0000 O   0  0
   -1.1020    1.9720    0.0000 P   0  0
   -1.8850    2.1880    0.0000 O   0  0
   -0.3640    1.7250    0.0000 O   0  0
   -0.6500    2.7280    0.0000 O   0  0
    0.1230    3.1450    0.0000 P   0  0
   -0.0600    3.9220    0.0000 O   0  0
    0.1470    2.3610    0.0000 O   0  0
    1.0050    3.1550    0.0000 O   0  0
    1.7760    2.6780    0.0000 P   0  0
    2.2350    3.3820    0.0000 O   0  0
    1.0390    2.3830    0.0000 O   0  0
    2.3270    1.7570    0.0000 O   0  0
    2.5180    0.9070    0.0000 P   0  0
    3.3000    0.6810    0.0000 O   0  0
    1.5370    1.1480    0.0000 O   0  0
    2.2200    0.0800    0.0000 O   0  0
    1.3210   -0.2580    0.0000 P   0  0
    1.9540   -0.7740    0.0000 O   0  0
    1.0390    0.6350    0.0000 O   0  0
    0.3000   -0.2310    0.0000 O   0  0
   -0.6450   -0.0510    0.0000 C   0  0
   -0.5240   -1.0250    0.0000 C   0  0
   -0.1550   -0.4460    0.0000 O   0  0
    0.7140   -0.5640    0.0000 C   0  0
    0.8080   -1.3510    0.0000 C   0  0
    1.5210   -1.5560    0.0000 O   0  0
    0.1150   -1.6590    0.0000 C   0  0
    0.8980   -2.0140    0.0000 O   0  0
    0.5580    0.3270    0.0000 N   0  0
    1.4220    0.2650    0.0000 C   0  0
    1.9200    0.8550    0.0000 C   0  0
    1.5490    1.7030    0.0000 C   0  0
    2.1880    2.2660    0.0000 O   0  0
    0.7320    1.7470    0.0000 N   0  0
    0.2420    1.0830    0.0000 C   0  0
   -0.5380    0.7300    0.0000 O   0  0
   -2.8380   -0.3210    0.0000 C   0  0
   -3.5060    0.1700    0.0000 O   0  0
   -2.8220   -1.1610    0.0000 C   0  0
   -3.4770   -1.6760    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 54  1  0
 12 13  1  0
 13 14  1  0
 13 52  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 44 45  1  0
 44 50  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03664

> <Synonyms>
P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate

> <Origin>
Drug

> <PreferredName>
P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)N5C=CC(=O)NC5=O)C(O)C3O

> <MMDid>
37803

> <Molecular_Formula>
C19H28N7O24P5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.987388

$$$$

  SciTegic01210910592D

100104  0  0  1  0            999 V2000
   -2.2620   -2.6440    0.0000 C   0  0
   -2.9590   -2.2110    0.0000 O   0  0
   -3.0660   -1.3910    0.0000 C   0  0
   -2.3520   -1.0200    0.0000 O   0  0
   -2.3230   -0.1960    0.0000 C   0  0
   -1.8620    0.4560    0.0000 C   0  0
   -1.1860   -0.0090    0.0000 O   0  0
   -0.4290    0.3420    0.0000 S   0  0
   -1.0120    0.8390    0.0000 O   0  0
    0.1190   -0.1970    0.0000 O   0  0
    0.4160    0.4770    0.0000 O   0  0
   -3.0050    0.2560    0.0000 C   0  0
   -2.8070    1.0660    0.0000 O   0  0
   -2.2470    1.6590    0.0000 C   0  0
   -1.5530    1.2560    0.0000 O   0  0
   -0.8370    1.6940    0.0000 C   0  0
   -0.8380    2.4980    0.0000 C   0  0
   -0.0630    2.8510    0.0000 O   0  0
    0.7470    2.6260    0.0000 C   0  0
    0.6420    1.8080    0.0000 O   0  0
    1.3860    1.3270    0.0000 C   0  0
    1.6510    0.4970    0.0000 C   0  0
    0.9750    0.0010    0.0000 O   0  0
    0.7900   -0.8380    0.0000 S   0  0
    1.5000   -0.5020    0.0000 O   0  0
    0.0050   -0.9320    0.0000 O   0  0
    0.3690   -1.5810    0.0000 O   0  0
    2.1170    1.6440    0.0000 C   0  0
    2.6690    1.0120    0.0000 O   0  0
    2.8760    0.2220    0.0000 C   0  0
    2.1900   -0.1950    0.0000 O   0  0
    2.2260   -1.0270    0.0000 C   0  0
    2.9420   -1.4150    0.0000 C   0  0
    2.8080   -2.2660    0.0000 O   0  0
    2.1860   -2.8330    0.0000 C   0  0
    1.5160   -2.3640    0.0000 O   0  0
    0.7240   -2.7810    0.0000 C   0  0
   -0.1530   -2.5820    0.0000 C   0  0
   -0.3730   -1.7770    0.0000 O   0  0
   -1.0390   -1.3450    0.0000 S   0  0
   -1.4670   -2.0230    0.0000 O   0  0
   -0.7460   -0.6060    0.0000 O   0  0
   -1.6490   -0.8570    0.0000 O   0  0
    0.6640   -3.5730    0.0000 C   0  0
   -0.1400   -3.8630    0.0000 O   0  0
   -0.8610   -3.4420    0.0000 C   0  0
    1.3450   -3.9620    0.0000 C   0  0
    1.1210   -4.7430    0.0000 O   0  0
    0.4950   -5.1560    0.0000 C   0  0
    2.0790   -3.6660    0.0000 C   0  0
    2.8650   -3.8750    0.0000 O   0  0
    2.9190   -4.6870    0.0000 S   0  0
    3.7460   -4.6740    0.0000 O   0  0
    2.1100   -4.8080    0.0000 O   0  0
    2.8140   -5.5170    0.0000 O   0  0
    3.6160   -0.9670    0.0000 C   0  0
    4.2550   -1.4060    0.0000 O   0  0
    4.1900   -2.1970    0.0000 C   0  0
    3.5930   -0.1620    0.0000 C   0  0
    4.2330    0.3140    0.0000 O   0  0
    4.9110   -0.1310    0.0000 C   0  0
    1.7920   -1.7040    0.0000 C   0  0
    1.0180   -2.0820    0.0000 O   0  0
    1.1130   -1.3840    0.0000 O   0  0
    2.1390    2.4250    0.0000 C   0  0
    2.9190    2.6590    0.0000 O   0  0
    3.6510    2.4360    0.0000 S   0  0
    3.9610    3.1960    0.0000 O   0  0
    3.2820    1.7060    0.0000 O   0  0
    4.3010    1.9220    0.0000 O   0  0
    1.5260    2.9230    0.0000 C   0  0
    1.3100    3.7050    0.0000 O   0  0
    1.9860    4.1510    0.0000 S   0  0
    1.5610    4.8590    0.0000 O   0  0
    2.4970    3.5140    0.0000 O   0  0
    2.7590    4.4710    0.0000 O   0  0
   -1.5480    2.8580    0.0000 C   0  0
   -1.3190    3.6280    0.0000 O   0  0
   -0.6930    4.0740    0.0000 C   0  0
   -2.2560    2.4710    0.0000 C   0  0
   -3.0140    2.7710    0.0000 O   0  0
   -3.1080    3.5960    0.0000 S   0  0
   -3.9310    3.5870    0.0000 O   0  0
   -2.3010    3.7090    0.0000 O   0  0
   -3.0080    4.4330    0.0000 O   0  0
   -0.0360    1.6980    0.0000 C   0  0
    0.6670    1.2270    0.0000 O   0  0
   -0.0970    0.9520    0.0000 O   0  0
   -3.7120   -0.1330    0.0000 C   0  0
   -4.3080    0.4340    0.0000 O   0  0
   -4.5430    1.2070    0.0000 S   0  0
   -5.3580    1.1060    0.0000 O   0  0
   -3.7280    1.2580    0.0000 O   0  0
   -4.4270    2.0360    0.0000 O   0  0
   -3.7510   -0.9410    0.0000 C   0  0
   -4.4200   -1.4080    0.0000 O   0  0
   -5.1820   -1.0830    0.0000 S   0  0
   -5.5880   -1.7990    0.0000 O   0  0
   -4.8760   -0.3290    0.0000 O   0  0
   -5.8570   -0.5760    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 95  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 12 89  1  0
 13 14  1  0
 14 15  1  0
 14 80  1  0
 15 16  1  0
 16 17  1  0
 16 86  1  0
 17 18  1  0
 17 77  1  0
 18 19  1  0
 19 20  1  0
 19 71  1  0
 20 21  1  0
 21 22  1  0
 21 28  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 28 29  1  0
 28 65  1  0
 29 30  1  0
 30 31  1  0
 30 59  1  0
 31 32  1  0
 32 33  1  0
 32 62  1  0
 33 34  1  0
 33 56  1  0
 34 35  1  0
 35 36  1  0
 35 50  1  0
 36 37  1  0
 37 38  1  0
 37 44  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 40 43  2  0
 44 45  1  0
 44 47  1  0
 45 46  1  0
 47 48  1  0
 47 50  1  0
 48 49  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 56 57  1  0
 56 59  1  0
 57 58  1  0
 59 60  1  0
 60 61  1  0
 62 63  1  0
 62 64  2  0
 65 66  1  0
 65 71  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 67 70  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  2  0
 73 76  2  0
 77 78  1  0
 77 80  1  0
 78 79  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  2  0
 82 85  2  0
 86 87  1  0
 86 88  2  0
 89 90  1  0
 89 95  1  0
 90 91  1  0
 91 92  1  0
 91 93  2  0
 91 94  2  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 97 99  2  0
 97100  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03665

> <Synonyms>
Heparin Pentasaccharide

> <Origin>
Drug

> <PreferredName>
Heparin Pentasaccharide

> <Canonical_Smiles>
COC1OC(COS(=O)(=O)O)C(OC2OC(C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(OC5OC(COS(=O)(=O)O)C(OC)C(OC)C5OS(=O)(=O)O)C(OC)C4OC)C(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O)C(OC)C2OS(=O)(=O)O)C(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O

> <MMDid>
37804

> <Molecular_Formula>
C36H60O55S9

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
55

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
9

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1659.938464

$$$$

  SciTegic01210910592D

 23 24  0  0  1  0            999 V2000
    0.4830   -3.2750    0.0000 C   0  0
   -0.0690   -2.6620    0.0000 C   0  0
    0.1860   -1.8780    0.0000 C   0  0
   -0.3660   -1.2640    0.0000 N   0  0
   -0.1110   -0.4800    0.0000 C   0  0
    0.6730   -0.2250    0.0000 C   0  0
    0.6730    0.6000    0.0000 C   0  0
    1.3410    1.0850    0.0000 N   0  0
    2.0940    0.7490    0.0000 N   0  3
    2.8480    0.4140    0.0000 N   0  5
   -0.1110    0.8550    0.0000 C   0  0
   -0.3660    1.6400    0.0000 C   0  0
    0.1860    2.2530    0.0000 O   0  0
   -0.0690    3.0370    0.0000 P   0  0
   -0.8540    2.7820    0.0000 O   0  0
    0.7160    3.2920    0.0000 O   0  0
   -0.3240    3.8220    0.0000 O   0  0
   -0.5960    0.1880    0.0000 O   0  0
   -1.1730   -1.4360    0.0000 C   0  0
   -1.7250   -0.8230    0.0000 O   0  0
   -1.4280   -2.2210    0.0000 N   0  0
   -0.8760   -2.8340    0.0000 C   0  0
   -1.1310   -3.6180    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  2  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  CHG  2   9   1  10  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03666

> <Synonyms>
3'-Azido-3'-Deoxythymidine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
3'-Azido-3'-Deoxythymidine-5'-Monophosphate

> <Canonical_Smiles>
CC1=CN(C2CC(N=[N+]=[N-])C(COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
37805

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210910592D

 14 14  0  0  0  0            999 V2000
    1.8370   -1.4730    0.0000 C   0  0
    1.1230   -1.8860    0.0000 C   0  0
    1.1230   -2.7110    0.0000 O   0  0
    0.4080   -1.4730    0.0000 O   0  0
    0.4080   -0.6480    0.0000 N   0  0
   -0.3060   -0.2360    0.0000 C   0  0
   -1.0210   -0.6480    0.0000 O   0  0
   -0.3060    0.5890    0.0000 C   0  0
    0.4080    1.0020    0.0000 C   0  0
    0.4080    1.8270    0.0000 C   0  0
   -0.3060    2.2390    0.0000 C   0  0
   -1.0210    1.8270    0.0000 C   0  0
   -1.0210    1.0020    0.0000 C   0  0
   -1.7350    0.5890    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03667

> <Synonyms>
Acetic Acid Salicyloyl-Amino-Ester

> <Origin>
Drug

> <PreferredName>
Acetic Acid Salicyloyl-Amino-Ester

> <Canonical_Smiles>
CC(=O)ONC(=O)c1ccccc1O

> <MMDid>
37806

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210910592D

 22 23  0  0  1  0            999 V2000
   -0.5870   -2.0730    0.0000 O   0  0
   -0.3320   -1.2880    0.0000 C   0  0
    0.4520   -1.0340    0.0000 C   0  0
    1.1200   -1.5180    0.0000 O   0  0
    0.4520   -0.2090    0.0000 C   0  0
   -0.3320    0.0460    0.0000 O   0  0
   -0.8170   -0.6210    0.0000 C   0  0
   -1.6420   -0.6210    0.0000 C   0  0
   -2.0550    0.0930    0.0000 O   0  0
   -2.8800    0.0930    0.0000 P   0  0
   -2.8800   -0.7320    0.0000 O   0  0
   -2.8800    0.9180    0.0000 O   0  0
   -3.7050    0.0930    0.0000 O   0  0
    1.1200    0.2760    0.0000 N   0  0
    1.8740   -0.0590    0.0000 C   0  0
    1.9600   -0.8800    0.0000 O   0  0
    2.5410    0.4260    0.0000 C   0  0
    2.4550    1.2460    0.0000 C   0  0
    3.1220    1.7310    0.0000 O   0  0
    1.7010    1.5820    0.0000 N   0  0
    1.0340    1.0970    0.0000 C   0  0
    0.2800    1.4320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 21  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03668

> <Synonyms>
1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid

> <Origin>
Drug

> <PreferredName>
1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2C(=O)CC(=O)NC2=O

> <MMDid>
37807

> <Molecular_Formula>
C9H13N2O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.030785

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    0.5720   -2.3920    0.0000 O   0  0
    0.5720   -1.5680    0.0000 C   0  0
   -0.1430   -1.1550    0.0000 C   0  0
   -0.1430   -0.3300    0.0000 C   0  0
    0.5720    0.0820    0.0000 C   0  0
    0.5720    0.9080    0.0000 C   0  0
   -0.1430    1.3200    0.0000 C   0  0
   -0.1430    2.1450    0.0000 F   0  0
   -0.8570    0.9080    0.0000 C   0  0
   -0.8570    0.0820    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03669

> <Synonyms>
4-Fluorophenethyl Alcohol

> <Origin>
Drug

> <PreferredName>
4-Fluorophenethyl Alcohol

> <Canonical_Smiles>
OCCc1ccc(F)cc1

> <MMDid>
37808

> <Molecular_Formula>
C8H9FO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.0637432

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
    2.6640    0.0470    0.0000 O   0  0
    2.2520    0.7620    0.0000 C   0  0
    2.6640    1.4760    0.0000 O   0  0
    1.4270    0.7620    0.0000 C   0  0
    1.0140    1.4760    0.0000 O   0  0
    1.0140    0.0470    0.0000 N   0  0
    0.1890    0.0470    0.0000 C   0  0
   -0.2960    0.7150    0.0000 S   0  0
   -1.0800    0.4600    0.0000 C   0  0
   -1.7950    0.8720    0.0000 C   0  0
   -2.5090    0.4600    0.0000 N   0  0
   -2.5090   -0.3650    0.0000 C   0  0
   -1.7950   -0.7780    0.0000 C   0  0
   -1.0800   -0.3650    0.0000 C   0  0
   -0.2960   -0.6200    0.0000 C   0  0
   -0.0410   -1.4050    0.0000 C   0  0
    0.7660   -1.5760    0.0000 O   0  0
   -0.5930   -2.0180    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03670

> <Synonyms>
2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1sc2CNCCc2c1C(=O)O

> <MMDid>
37809

> <Molecular_Formula>
C10H10N2O5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.031044

$$$$

  SciTegic01210910592D

 28 32  0  0  1  0            999 V2000
    1.3960   -0.0940    0.0000 C   0  0
    1.3960   -0.9180    0.0000 C   0  0
    2.1100   -0.5060    0.0000 C   0  0
    2.8250   -0.9180    0.0000 C   0  0
    2.8250   -1.7440    0.0000 C   0  0
    3.5390   -2.1560    0.0000 O   0  0
    2.1100   -2.1560    0.0000 C   0  0
    1.3960   -1.7440    0.0000 C   0  0
    0.6810   -2.1560    0.0000 C   0  0
   -0.0330   -1.7440    0.0000 C   0  0
   -0.0330   -0.9180    0.0000 C   0  0
    0.6810   -0.5060    0.0000 C   0  0
    0.6810    0.3190    0.0000 C   0  0
   -0.0330    0.7320    0.0000 C   0  0
   -0.0330    1.5560    0.0000 O   0  0
   -0.7480    0.3190    0.0000 C   0  0
   -0.6890    1.1420    0.0000 C   0  0
   -1.5320    0.5740    0.0000 C   0  0
   -2.0170   -0.0940    0.0000 C   0  0
   -1.5320   -0.7610    0.0000 C   0  0
   -0.7480   -0.5060    0.0000 C   0  0
   -0.6890   -1.3290    0.0000 O   0  0
   -1.7870    1.3580    0.0000 C   0  0
   -1.3020    2.0260    0.0000 C   0  0
   -1.7870    2.6930    0.0000 C   0  0
   -1.5320    3.4780    0.0000 O   0  0
   -2.5720    2.4380    0.0000 O   0  0
   -2.5720    1.6140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 21  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03671

> <Synonyms>
4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

> <Origin>
Drug

> <PreferredName>
4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

> <Canonical_Smiles>
CC12CCC(O)CC1CCC3C2CC(O)C4(C)C(CCC34O)C5=CC(=O)OC5

> <MMDid>
37810

> <Molecular_Formula>
C23H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.240625

$$$$

  SciTegic01210910592D

 22 25  0  0  0  0            999 V2000
    2.3710   -1.5940    0.0000 C   0  0
    2.3710   -0.7690    0.0000 C   0  0
    1.6560   -0.3560    0.0000 C   0  0
    0.9420   -0.7690    0.0000 C   0  0
    0.9420   -1.5940    0.0000 C   0  0
    1.6560   -2.0060    0.0000 C   0  0
    0.2270   -2.0060    0.0000 N   0  0
   -0.4870   -1.5940    0.0000 C   0  0
   -1.2020   -2.0060    0.0000 C   0  0
   -1.9160   -1.5940    0.0000 C   0  0
   -1.9160   -0.7690    0.0000 C   0  0
   -1.2020   -0.3560    0.0000 C   0  0
   -0.4870   -0.7690    0.0000 C   0  0
    0.2270   -0.3560    0.0000 C   0  0
    0.2270    0.4690    0.0000 N   0  0
   -0.4870    0.8810    0.0000 C   0  0
   -0.4870    1.7060    0.0000 C   0  0
    0.2270    2.1190    0.0000 C   0  0
    0.2270    2.9440    0.0000 C   0  0
   -0.4870    3.3560    0.0000 C   0  0
   -1.2020    2.9440    0.0000 C   0  0
   -1.2020    2.1190    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 14  2  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03672

> <Synonyms>
9-N-Phenylmethylamino-Tacrine

> <Origin>
Drug

> <PreferredName>
9-N-Phenylmethylamino-Tacrine

> <Canonical_Smiles>
C(Nc1c2CCCCc2nc3ccccc13)c4ccccc4

> <MMDid>
37811

> <Molecular_Formula>
C20H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.162648

$$$$

  SciTegic01210910592D

 11 11  0  0  1  0            999 V2000
   -0.6490   -0.8480    0.0000 N   0  0
   -0.7320   -0.0270    0.0000 C   0  0
   -0.0630    0.4560    0.0000 C   0  0
    0.6900    0.1170    0.0000 C   0  0
    0.8580   -0.6900    0.0000 S   0  0
    1.6780   -0.7800    0.0000 C   0  0
    2.0170   -0.0280    0.0000 C   0  0
    1.4060    0.5270    0.0000 C   0  0
   -1.4840    0.3120    0.0000 C   0  0
   -1.5670    1.1320    0.0000 O   0  0
   -2.1540   -0.1710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03673

> <Synonyms>
Beta(2-Thienyl)Alanine

> <Origin>
Drug

> <PreferredName>
Beta(2-Thienyl)Alanine

> <Canonical_Smiles>
NC(Cc1cccs1)C(=O)O

> <MMDid>
37812

> <Molecular_Formula>
C7H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.0354

$$$$

  SciTegic01210910592D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.8250    0.0000    0.0000 Hg  0  3
  1  2  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03674

> <Synonyms>
Methyl Mercury Ion

> <Origin>
Drug

> <PreferredName>
Methyl Mercury Ion

> <Canonical_Smiles>
C[Hg+]

> <MMDid>
37813

> <Molecular_Formula>
CH3Hg

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
210.989839

$$$$

  SciTegic01210910592D

 11 10  0  0  1  0            999 V2000
   -2.1400   -0.1230    0.0000 C   0  0
   -1.3610    0.1470    0.0000 As  0  0
   -1.6310    0.9270    0.0000 C   0  0
   -1.0910   -0.6320    0.0000 O   0  0
   -0.5810    0.4170    0.0000 S   0  0
    0.0420   -0.1230    0.0000 C   0  0
    0.8220    0.1470    0.0000 C   0  0
    0.9780    0.9570    0.0000 N   0  0
    1.4460   -0.3930    0.0000 C   0  0
    1.2900   -1.2030    0.0000 O   0  0
    2.2250   -0.1230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03676

> <Synonyms>
Cystein-S-Yl Cacodylate

> <Origin>
Drug

> <PreferredName>
Cystein-S-Yl Cacodylate

> <Canonical_Smiles>
C[As](=O)(C)SCC(N)C(=O)O

> <MMDid>
37814

> <Molecular_Formula>
C5H12AsNO3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.9753864

$$$$

  SciTegic01210910592D

 20 20  0  0  0  0            999 V2000
    2.7150   -5.5690    0.0000 C   0  0
    2.7150   -4.7440    0.0000 C   0  0
    2.0010   -4.3310    0.0000 C   0  0
    2.0010   -3.5060    0.0000 C   0  0
    1.2860   -3.0940    0.0000 C   0  0
    1.2860   -2.2690    0.0000 C   0  0
    0.5720   -1.8560    0.0000 C   0  0
    0.5720   -1.0310    0.0000 C   0  0
   -0.1430   -0.6190    0.0000 C   0  0
   -0.1430    0.2060    0.0000 C   0  0
   -0.8570    0.6190    0.0000 N   0  0
   -0.8570    1.4440    0.0000 C   0  0
   -0.1430    1.8560    0.0000 O   0  0
   -1.5720    1.8560    0.0000 N   0  0
   -1.5720    2.6810    0.0000 C   0  0
   -0.8570    3.0940    0.0000 C   0  0
   -0.8570    3.9190    0.0000 C   0  0
   -1.5720    4.3310    0.0000 C   0  0
   -2.2860    3.9190    0.0000 C   0  0
   -2.2860    3.0940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03677

> <Synonyms>
N-Cyclohexyl-N'-Decylurea

> <Origin>
Drug

> <PreferredName>
N-Cyclohexyl-N'-Decylurea

> <Canonical_Smiles>
CCCCCCCCCCNC(=O)NC1CCCCC1

> <MMDid>
37815

> <Molecular_Formula>
C17H34N2O

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.267113

$$$$

  SciTegic01210910592D

 28 31  0  0  1  0            999 V2000
    1.4800    0.2360    0.0000 C   0  0
    0.7660   -0.1770    0.0000 C   0  0
    0.0510    0.2360    0.0000 N   0  0
    0.0510    1.0610    0.0000 C   0  0
    0.7660    1.4730    0.0000 N   0  0
    0.7660    2.2980    0.0000 C   0  0
    0.0510    2.7110    0.0000 N   0  0
   -0.6630    2.2980    0.0000 C   0  0
   -1.3780    2.7110    0.0000 C   0  0
   -2.0920    2.2980    0.0000 C   0  0
   -2.8070    2.7110    0.0000 F   0  0
   -2.0920    1.4730    0.0000 C   0  0
   -2.8070    1.0610    0.0000 F   0  0
   -1.3780    1.0610    0.0000 C   0  0
   -0.6630    1.4730    0.0000 C   0  0
    0.7660   -1.0020    0.0000 C   0  0
    0.0510   -1.4140    0.0000 C   0  0
   -0.6630   -1.0020    0.0000 C   0  0
   -1.3780   -1.4140    0.0000 C   0  0
   -1.3780   -2.2390    0.0000 C   0  0
   -0.6630   -2.6520    0.0000 C   0  0
    0.0510   -2.2390    0.0000 C   0  0
    1.4800   -1.4140    0.0000 C   0  0
    1.4800   -2.2390    0.0000 C   0  0
    2.1940   -2.6520    0.0000 C   0  0
    2.9090   -2.2390    0.0000 C   0  0
    2.9090   -1.4140    0.0000 C   0  0
    2.1940   -1.0020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  3  4  1  0
  4  5  1  0
  4 15  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 15  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 16 17  1  0
 16 23  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03678

> <Synonyms>
(6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine

> <Origin>
Drug

> <PreferredName>
(6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine

> <Canonical_Smiles>
CC(Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4

> <MMDid>
37816

> <Molecular_Formula>
C23H19F2N3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.1547034

$$$$

  SciTegic01210910592D

 16 17  0  0  1  0            999 V2000
   -0.5900   -0.9720    0.0000 N   0  0
    0.2160   -1.1440    0.0000 C   0  0
    0.7680   -0.5300    0.0000 C   0  0
    0.5140    0.2540    0.0000 C   0  0
    0.9980    0.9220    0.0000 C   0  0
    1.8240    0.9220    0.0000 O   0  0
    0.5140    1.5890    0.0000 N   0  0
   -0.2710    1.3340    0.0000 C   0  0
   -0.9860    1.7460    0.0000 C   0  0
   -1.7000    1.3340    0.0000 C   0  0
   -1.7000    0.5090    0.0000 C   0  0
   -0.9860    0.0960    0.0000 C   0  0
   -0.2710    0.5090    0.0000 C   0  0
    0.4710   -1.9280    0.0000 C   0  0
    1.2780   -2.1000    0.0000 O   0  0
   -0.0810   -2.5410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03679

> <Synonyms>
2-Hydroxy-Tryptophan

> <Origin>
Drug

> <PreferredName>
2-Hydroxy-Tryptophan

> <Canonical_Smiles>
NC(Cc1c(O)[nH]c2ccccc12)C(=O)O

> <MMDid>
37817

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210910592D

  4  3  0  0  0  0            999 V2000
   -1.0720   -0.2060    0.0000 Cl  0  0
   -0.3570    0.2060    0.0000 Fe  0  0
    0.3570   -0.2060    0.0000 O   0  0
    1.0720    0.2060    0.0000 Fe  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03681

> <Synonyms>
Chloro Diiron-Oxo Moiety

> <Origin>
Drug

> <PreferredName>
Chloro Diiron-Oxo Moiety

> <Canonical_Smiles>
Cl[Fe]O[Fe]

> <MMDid>
37818

> <Molecular_Formula>
ClFe2O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
2

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.84299731

$$$$

  SciTegic01210910592D

 19 21  0  0  0  0            999 V2000
   -0.6420   -1.8340    0.0000 O   0  0
   -1.3560   -1.4220    0.0000 C   0  0
   -2.0710   -1.8340    0.0000 O   0  0
   -1.3560   -0.5970    0.0000 C   0  0
   -2.0710   -0.1840    0.0000 C   0  0
   -2.0710    0.6400    0.0000 C   0  0
   -1.3560    1.0530    0.0000 C   0  0
   -0.6420    0.6400    0.0000 C   0  0
   -0.6420   -0.1840    0.0000 C   0  0
    0.1430   -0.4400    0.0000 O   0  0
    0.6280    0.2280    0.0000 C   0  0
    1.4480    0.3140    0.0000 C   0  0
    1.7840    1.0680    0.0000 C   0  0
    1.2990    1.7350    0.0000 C   0  0
    0.4780    1.6490    0.0000 C   0  0
    0.1430    0.8950    0.0000 C   0  0
    1.9330   -0.3530    0.0000 C   0  0
    2.7540   -0.2670    0.0000 O   0  0
    1.5980   -1.1070    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03682

> <Synonyms>
Dibenzofuran-4,6-Dicarboxylic Acid

> <Origin>
Drug

> <PreferredName>
Dibenzofuran-4,6-Dicarboxylic Acid

> <Canonical_Smiles>
OC(=O)c1cccc2c1oc3c(cccc23)C(=O)O

> <MMDid>
37819

> <Molecular_Formula>
C14H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.037175

$$$$

  SciTegic01210910592D

 13 12  0  0  1  0            999 V2000
   -1.5960   -0.7050    0.0000 C   0  0
   -1.6640    0.1180    0.0000 C   0  0
   -2.4100    0.4700    0.0000 C   0  0
   -0.9860    0.5870    0.0000 C   0  0
   -0.2400    0.2350    0.0000 C   0  0
    0.4380    0.7050    0.0000 C   0  0
    1.1840    0.3520    0.0000 N   0  0
    1.2520   -0.4700    0.0000 O   0  0
    1.8620    0.8220    0.0000 C   0  0
    2.6080    0.4700    0.0000 O   0  0
   -0.1720   -0.5870    0.0000 C   0  0
    0.5740   -0.9400    0.0000 O   0  0
   -0.8500   -1.0570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03683

> <Synonyms>
2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid

> <Origin>
Drug

> <PreferredName>
2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid

> <Canonical_Smiles>
CC(C)CC(CN(O)C=O)C(=O)O

> <MMDid>
37820

> <Molecular_Formula>
C8H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.100109

$$$$

  SciTegic01210910592D

 30 30  0  0  1  0            999 V2000
    0.5000   -4.5240    0.0000 N   0  0
    1.2150   -4.1110    0.0000 C   0  0
    1.2150   -3.2860    0.0000 C   0  0
    0.5000   -2.8740    0.0000 C   0  0
    0.5000   -2.0490    0.0000 C   0  0
    1.2150   -1.6360    0.0000 O   0  0
   -0.2140   -1.6360    0.0000 N   0  0
   -0.2140   -0.8110    0.0000 C   0  0
   -0.9290   -0.3990    0.0000 C   0  0
   -0.9290    0.4260    0.0000 S   0  0
   -1.6430    0.8390    0.0000 C   0  0
   -1.6430    1.6640    0.0000 C   0  0
   -0.9290    2.0760    0.0000 C   0  0
   -0.9290    2.9010    0.0000 C   0  0
   -1.6430    3.3140    0.0000 C   0  0
   -2.3580    2.9010    0.0000 C   0  0
   -2.3580    2.0760    0.0000 C   0  0
   -1.6430    4.1390    0.0000 N   0  3
   -2.3580    4.5510    0.0000 O   0  5
   -0.9290    4.5510    0.0000 O   0  0
    0.5000   -0.3990    0.0000 C   0  0
    1.2150   -0.8110    0.0000 O   0  0
    0.5000    0.4260    0.0000 N   0  0
    1.2150    0.8390    0.0000 C   0  0
    1.2150    1.6640    0.0000 C   0  0
    0.5000    2.0760    0.0000 O   0  0
    1.9290    2.0760    0.0000 O   0  0
    1.9290   -4.5240    0.0000 C   0  0
    2.6440   -4.1110    0.0000 O   0  0
    1.9290   -5.3490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 21  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 30  2  0
M  CHG  2  18   1  19  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03686

> <Synonyms>
S-(P-Nitrobenzyl)Glutathione

> <Origin>
Drug

> <PreferredName>
S-(P-Nitrobenzyl)Glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSCc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37821

> <Molecular_Formula>
C17H22N4O8S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.115837

$$$$

  SciTegic01210910592D

 54 53  0  0  1  0            999 V2000
   14.0020   -0.7340    0.0000 C   0  0
   13.2820   -1.1360    0.0000 C   0  0
   12.5730   -0.7130    0.0000 C   0  0
   11.8530   -1.1150    0.0000 C   0  0
   11.1450   -0.6920    0.0000 C   0  0
   10.4240   -1.0940    0.0000 C   0  0
    9.7160   -0.6710    0.0000 C   0  0
    8.9950   -1.0730    0.0000 C   0  0
    8.2870   -0.6500    0.0000 C   0  0
    7.5670   -1.0520    0.0000 C   0  0
    6.8580   -0.6290    0.0000 C   0  0
    6.1380   -1.0300    0.0000 C   0  0
    5.4300   -0.6080    0.0000 C   0  0
    4.7090   -1.0090    0.0000 C   0  0
    4.0010   -0.5860    0.0000 C   0  0
    3.2800   -0.9880    0.0000 C   0  0
    2.5720   -0.5650    0.0000 C   0  0
    1.8520   -0.9670    0.0000 C   0  0
    1.8390   -1.7920    0.0000 O   0  0
    1.1430   -0.5440    0.0000 O   0  0
    0.4230   -0.9460    0.0000 C   0  0
   -0.2860   -0.5230    0.0000 C   0  0
   -0.2730    0.3020    0.0000 C   0  0
   -0.9820    0.7250    0.0000 O   0  0
   -0.9700    1.5500    0.0000 P   0  0
   -1.7940    1.5620    0.0000 O   0  0
   -0.1450    1.5380    0.0000 O   0  0
   -0.9570    2.3750    0.0000 O   0  0
   -0.2370    2.7770    0.0000 C   0  0
   -0.2250    3.6020    0.0000 C   0  0
    0.4960    4.0040    0.0000 N   0  3
    0.0940    4.7240    0.0000 C   0  0
    0.8980    3.2830    0.0000 C   0  0
    1.2160    4.4050    0.0000 C   0  0
   -1.0060   -0.9250    0.0000 O   0  0
   -1.7140   -0.5020    0.0000 C   0  0
   -1.7020    0.3230    0.0000 O   0  0
   -2.4350   -0.9040    0.0000 C   0  0
   -3.1430   -0.4810    0.0000 C   0  0
   -3.8640   -0.8820    0.0000 C   0  0
   -4.5720   -0.4600    0.0000 C   0  0
   -5.2920   -0.8610    0.0000 C   0  0
   -6.0010   -0.4380    0.0000 C   0  0
   -6.7210   -0.8400    0.0000 C   0  0
   -7.4300   -0.4170    0.0000 C   0  0
   -8.1500   -0.8190    0.0000 C   0  0
   -8.8580   -0.3960    0.0000 C   0  0
   -9.5790   -0.7980    0.0000 C   0  0
  -10.2870   -0.3750    0.0000 C   0  0
  -11.0080   -0.7770    0.0000 C   0  0
  -11.7160   -0.3540    0.0000 C   0  0
  -12.4360   -0.7560    0.0000 C   0  0
  -13.1450   -0.3320    0.0000 C   0  0
  -13.8650   -0.7340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03690

> <Synonyms>
(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide

> <Origin>
Drug

> <PreferredName>
(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
37822

> <Molecular_Formula>
C44H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
786.60183

$$$$

  SciTegic01210910592D

 26 25  0  0  1  0            999 V2000
    7.9510    1.3180    0.0000 C   0  0
    7.3380    0.7660    0.0000 C   0  0
    6.5540    1.0210    0.0000 C   0  0
    5.9410    0.4690    0.0000 C   0  0
    5.1560    0.7240    0.0000 C   0  0
    4.5430    0.1720    0.0000 C   0  0
    3.7580    0.4260    0.0000 C   0  0
    3.1450   -0.1260    0.0000 C   0  0
    2.3610    0.1290    0.0000 C   0  0
    1.7480   -0.4230    0.0000 C   0  0
    0.9630   -0.1680    0.0000 C   0  0
    0.3500   -0.7200    0.0000 C   0  0
   -0.4350   -0.4660    0.0000 C   0  0
   -1.0480   -1.0180    0.0000 C   0  0
   -1.8320   -0.7630    0.0000 C   0  0
   -2.4460   -1.3150    0.0000 C   0  0
   -3.2300   -1.0600    0.0000 S   0  0
   -3.4850   -1.8450    0.0000 O   0  0
   -2.9750   -0.2760    0.0000 O   0  0
   -4.0150   -0.8050    0.0000 O   0  0
   -4.1860    0.0020    0.0000 C   0  0
   -4.9710    0.2560    0.0000 C   0  0
   -5.5840   -0.2960    0.0000 N   0  0
   -5.1430    1.0630    0.0000 C   0  0
   -4.5300    1.6160    0.0000 O   0  0
   -5.9270    1.3180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03692

> <Synonyms>
1-Hexadecanosulfonyl-O-L-Serine

> <Origin>
Drug

> <PreferredName>
1-Hexadecanosulfonyl-O-L-Serine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCS(=O)(=O)OCC(N)C(=O)O

> <MMDid>
37823

> <Molecular_Formula>
C19H39NO5S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.254895

$$$$

  SciTegic01210910592D

 18 19  0  0  0  0            999 V2000
   -0.8730   -3.2080    0.0000 N   0  0
   -0.1590   -2.7960    0.0000 C   0  0
   -0.1590   -1.9710    0.0000 C   0  0
    0.5560   -1.5580    0.0000 N   0  0
    0.5560   -0.7330    0.0000 S   0  0
    1.3810   -0.7330    0.0000 O   0  0
   -0.2690   -0.7330    0.0000 O   0  0
    0.5560    0.0920    0.0000 C   0  0
    1.2700    0.5040    0.0000 C   0  0
    1.2700    1.3290    0.0000 C   0  0
    0.5560    1.7420    0.0000 C   0  0
    0.5560    2.5670    0.0000 Cl  0  0
   -0.1590    1.3290    0.0000 C   0  0
   -0.8730    1.7420    0.0000 C   0  0
   -1.5880    1.3290    0.0000 C   0  0
   -1.5880    0.5040    0.0000 N   0  0
   -0.8730    0.0920    0.0000 C   0  0
   -0.1590    0.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  8 18  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 18  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03693

> <Synonyms>
N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide

> <Origin>
Drug

> <PreferredName>
N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide

> <Canonical_Smiles>
NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12

> <MMDid>
37824

> <Molecular_Formula>
C11H12ClN3O2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.03387571

$$$$

  SciTegic01210910592D

 10 10  0  0  0  0            999 V2000
    1.1430   -0.8250    0.0000 N   0  0
    0.4290   -1.2380    0.0000 C   0  0
    0.4290   -2.0620    0.0000 S   0  0
   -0.2860   -0.8250    0.0000 N   0  0
   -0.2860    0.0000    0.0000 C   0  0
    0.4290    0.4120    0.0000 C   0  0
    0.4290    1.2380    0.0000 C   0  0
   -0.2860    1.6500    0.0000 C   0  0
   -1.0000    1.2380    0.0000 C   0  0
   -1.0000    0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03694

> <Synonyms>
N-Phenylthiourea

> <Origin>
Drug

> <PreferredName>
N-Phenylthiourea

> <Canonical_Smiles>
NC(=S)Nc1ccccc1

> <MMDid>
37825

> <Molecular_Formula>
C7H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.040819

$$$$

  SciTegic01210910592D

 24 26  0  0  0  0            999 V2000
    4.1980   -0.3270    0.0000 C   0  0
    3.4830   -0.7390    0.0000 O   0  0
    2.7690   -0.3270    0.0000 C   0  0
    2.7690    0.4980    0.0000 C   0  0
    2.0540    0.9110    0.0000 C   0  0
    1.3400    0.4980    0.0000 C   0  0
    0.6250    0.9110    0.0000 O   0  0
    0.6250    1.7360    0.0000 C   0  0
    1.3400   -0.3270    0.0000 C   0  0
    0.6250   -0.7390    0.0000 C   0  0
   -0.0890   -0.3270    0.0000 C   0  0
   -0.0890    0.4980    0.0000 C   0  0
   -0.8040    0.9110    0.0000 N   0  0
   -1.5180    0.4980    0.0000 C   0  0
   -2.2330    0.9110    0.0000 N   0  0
   -2.9470    0.4980    0.0000 C   0  0
   -3.6620    0.9110    0.0000 N   0  0
   -2.9470   -0.3270    0.0000 N   0  0
   -2.2330   -0.7390    0.0000 C   0  0
   -2.2330   -1.5640    0.0000 N   0  0
   -1.5180   -0.3270    0.0000 C   0  0
   -0.8040   -0.7390    0.0000 C   0  0
   -0.8040   -1.5640    0.0000 C   0  0
    2.0540   -0.7390    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 24  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  9  2  0
  7  8  1  0
  9 10  1  0
  9 24  1  0
 10 11  1  0
 11 12  1  0
 11 22  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 21  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03695

> <Synonyms>
6-(2,5-Dimethoxy-Benzyl)-5-Methyl-Pyrido[2,3-D]Pyrimidine-2,4-Diamine

> <Origin>
Drug

> <PreferredName>
6-(2,5-Dimethoxy-Benzyl)-5-Methyl-Pyrido[2,3-D]Pyrimidine-2,4-Diamine

> <Canonical_Smiles>
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1

> <MMDid>
37826

> <Molecular_Formula>
C17H19N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.153875

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
    0.9670   -1.9970    0.0000 C   0  0
    1.5190   -1.3840    0.0000 C   0  0
    2.3260   -1.5560    0.0000 C   0  0
    2.5810   -2.3400    0.0000 C   0  0
    3.3880   -2.5120    0.0000 C   0  0
    3.6430   -3.2960    0.0000 C   0  0
    3.0910   -3.9100    0.0000 C   0  0
    4.4500   -3.4680    0.0000 C   0  0
    1.2640   -0.6000    0.0000 C   0  0
    1.7490    0.0680    0.0000 C   0  0
    1.2640    0.7350    0.0000 C   0  0
    0.4800    0.4800    0.0000 C   0  0
    0.4210    1.3030    0.0000 C   0  0
   -0.2350    0.8930    0.0000 C   0  0
   -0.9490    0.4800    0.0000 C   0  0
   -0.9490   -0.3450    0.0000 C   0  0
   -0.2350   -0.7570    0.0000 C   0  0
    0.4800   -0.3450    0.0000 C   0  0
    0.4210   -1.1680    0.0000 C   0  0
   -1.6640    0.8930    0.0000 C   0  0
   -1.6640    0.0680    0.0000 C   0  0
   -2.3780    0.4800    0.0000 C   0  0
   -3.0930    0.8930    0.0000 C   0  0
   -3.0930    1.7180    0.0000 C   0  0
   -3.8070    2.1300    0.0000 O   0  0
   -2.3780    2.1300    0.0000 C   0  0
   -2.6220    2.9190    0.0000 C   0  0
   -2.1340    2.9190    0.0000 C   0  0
   -1.6640    1.7180    0.0000 C   0  0
   -0.9490    2.1300    0.0000 C   0  0
   -0.2350    1.7180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 18  1  0
 14 15  2  0
 14 31  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 29  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03696

> <Synonyms>
Lanosterol

> <Origin>
Drug

> <PreferredName>
Lanosterol

> <Canonical_Smiles>
CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C4(C)CCC(O)C(C)(C)C4CC3

> <MMDid>
37827

> <Molecular_Formula>
C30H50O

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.386165

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    1.7070   -4.3310    0.0000 N   0  0
    1.7070   -3.5060    0.0000 C   0  0
    0.9920   -3.0940    0.0000 C   0  0
    0.9920   -2.2690    0.0000 C   0  0
    0.2780   -1.8560    0.0000 C   0  0
    0.2780   -1.0310    0.0000 N   0  0
   -0.4370   -0.6190    0.0000 C   0  0
   -1.1510   -1.0310    0.0000 O   0  0
   -0.4370    0.2060    0.0000 C   0  0
    0.2780    0.6190    0.0000 C   0  0
    0.2780    1.4440    0.0000 C   0  0
   -0.4370    1.8560    0.0000 C   0  0
   -1.1510    1.4440    0.0000 C   0  0
   -1.1510    0.6190    0.0000 C   0  0
   -0.4370    2.6810    0.0000 S   0  0
   -1.2620    2.6810    0.0000 N   0  0
    0.3880    2.6810    0.0000 O   0  0
   -0.4370    3.5060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03697

> <Synonyms>
4-Sulfonamide-[1-(4-Aminobutane)]Benzamide

> <Origin>
Drug

> <PreferredName>
4-Sulfonamide-[1-(4-Aminobutane)]Benzamide

> <Canonical_Smiles>
NCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N

> <MMDid>
37828

> <Molecular_Formula>
C11H17N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.099063

$$$$

  SciTegic01210911002D

 63 65  0  0  1  0            999 V2000
   -5.5480  -10.8570    0.0000 C   0  0
   -4.7940  -10.5210    0.0000 C   0  0
   -4.7080   -9.7010    0.0000 C   0  0
   -3.9540   -9.3650    0.0000 C   0  0
   -3.8680   -8.5450    0.0000 C   0  0
   -3.1140   -8.2090    0.0000 C   0  0
   -3.0280   -7.3890    0.0000 C   0  0
   -2.2750   -7.0530    0.0000 C   0  0
   -2.1880   -6.2330    0.0000 C   0  0
   -1.4350   -5.8970    0.0000 C   0  0
   -0.7670   -6.3820    0.0000 O   0  0
   -1.3480   -5.0770    0.0000 S   0  0
   -0.5950   -4.7410    0.0000 C   0  0
   -0.5080   -3.9210    0.0000 C   0  0
    0.2450   -3.5850    0.0000 N   0  0
    0.3310   -2.7650    0.0000 C   0  0
   -0.3360   -2.2800    0.0000 O   0  0
    1.0850   -2.4290    0.0000 C   0  0
    1.1710   -1.6090    0.0000 C   0  0
    1.9250   -1.2730    0.0000 N   0  0
    2.0110   -0.4530    0.0000 C   0  0
    1.3440    0.0320    0.0000 O   0  0
    2.7650   -0.1170    0.0000 C   0  0
    3.4320   -0.6020    0.0000 O   0  0
    2.8510    0.7040    0.0000 C   0  0
    3.6720    0.6170    0.0000 C   0  0
    2.0310    0.7900    0.0000 C   0  0
    2.9370    1.5240    0.0000 C   0  0
    3.6910    1.8600    0.0000 O   0  0
    3.7770    2.6800    0.0000 P   0  0
    4.5980    2.5940    0.0000 O   0  0
    2.9570    2.7660    0.0000 O   0  0
    3.8640    3.5000    0.0000 O   0  0
    3.1960    3.9850    0.0000 P   0  0
    3.6810    4.6530    0.0000 O   0  0
    2.7110    3.3180    0.0000 O   0  0
    2.5290    4.4700    0.0000 O   0  0
    1.7750    4.1350    0.0000 C   0  0
    1.1080    4.6200    0.0000 C   0  0
    1.1080    5.4450    0.0000 O   0  0
    0.3230    5.7000    0.0000 C   0  0
   -0.1620    5.0320    0.0000 C   0  0
   -0.9870    5.0320    0.0000 O   0  0
    0.3230    4.3650    0.0000 C   0  0
    0.0680    3.5800    0.0000 O   0  0
   -0.7390    3.4090    0.0000 P   0  0
   -0.5680    2.6020    0.0000 O   0  0
   -0.9100    4.2160    0.0000 O   0  0
   -1.5460    3.2370    0.0000 O   0  0
    0.0680    6.4840    0.0000 N   0  3
    0.5530    7.1520    0.0000 C   0  0
    0.0680    7.8190    0.0000 N   0  0
   -0.7170    7.5640    0.0000 C   0  0
   -1.4310    7.9770    0.0000 C   0  0
   -1.4310    8.8020    0.0000 N   0  0
   -2.1460    7.5640    0.0000 N   0  0
   -2.1460    6.7390    0.0000 C   0  0
   -1.4310    6.3270    0.0000 N   0  0
   -0.7170    6.7390    0.0000 C   0  0
   -2.4470   -8.6940    0.0000 S   0  0
   -2.5330   -9.5150    0.0000 C   0  0
   -1.8660  -10.0000    0.0000 C   0  0
   -1.9520  -10.8200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 60  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 41 50  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 50 51  1  0
 50 59  2  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 53 59  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  CHG  1  50   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03698

> <Synonyms>
5-Mercaptoethanol-2-Decenoyl-Coenzyme A

> <Origin>
Drug

> <PreferredName>
5-Mercaptoethanol-2-Decenoyl-Coenzyme A

> <Canonical_Smiles>
CCCCCC(C\C=C\C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)[n+]2cnc3c(N)nc[nH]c23)SCC=O

> <MMDid>
37829

> <Molecular_Formula>
C33H55N7O18P3S2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
994.22634

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    4.5980    3.5000    0.0000 Cl  0  0
    2.0000   -1.0000    0.0000 O   0  5
    2.8660    0.5000    0.0000 O   0  0
    5.4640   -4.0000    0.0000 O   0  5
    3.7320   -4.0000    0.0000 O   0  0
    4.5980    0.5000    0.0000 N   0  0
    5.4640    1.0000    0.0000 N   0  0
    2.8660   -0.5000    0.0000 N   0  3
    4.5980   -3.5000    0.0000 N   0  3
    4.5980   -0.5000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    7.1960    4.0000    0.0000 C   0  0
    8.0620    2.5000    0.0000 C   0  0
    8.0620    3.5000    0.0000 C   0  0
  1 20  1  0
  2  8  1  0
  3  8  2  0
  4  9  1  0
  5  9  2  0
  6  7  1  0
  6 10  1  0
  7 14  2  3
  8 11  1  0
  9 16  1  0
 10 11  2  0
 10 13  1  0
 11 15  1  0
 12 14  1  0
 12 18  2  0
 12 19  1  0
 13 17  2  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 18 21  1  0
 19 22  2  0
 21 23  2  0
 22 23  1  0
M  CHG  4   2  -1   4  -1   8   1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03701

> <Synonyms>
Vanoxerine

> <Origin>
Drug

> <PreferredName>
Vanoxerine

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(NN=C(CCl)c2ccccc2)c(c1)[N+](=O)[O-]

> <MMDid>
37830

> <Molecular_Formula>
C14H11ClN4O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.04688371

$$$$

  SciTegic01210911002D

 40 41  0  0  1  0            999 V2000
    2.7070   -0.1900    0.0000 C   0  0
    2.1550    0.4230    0.0000 C   0  0
    2.4100    1.2080    0.0000 C   0  0
    1.3480    0.2510    0.0000 C   0  0
    1.0930   -0.5330    0.0000 N   0  0
    1.6450   -1.1460    0.0000 C   0  0
    2.4520   -0.9750    0.0000 O   0  0
    1.3900   -1.9310    0.0000 C   0  0
    0.5840   -2.1020    0.0000 C   0  0
    0.3290   -2.8870    0.0000 C   0  0
    0.8810   -3.5000    0.0000 C   0  0
    1.6880   -3.3290    0.0000 C   0  0
    1.9420   -2.5440    0.0000 C   0  0
    0.6260   -4.2850    0.0000 C   0  0
    1.1780   -4.8980    0.0000 O   0  0
   -0.1810   -4.4560    0.0000 N   0  0
   -0.4360   -5.2410    0.0000 C   0  0
   -1.2430   -5.4120    0.0000 C   0  0
   -1.7950   -4.7990    0.0000 O   0  0
   -1.4980   -6.1970    0.0000 O   0  0
    0.7960    0.8640    0.0000 C   0  0
   -0.0110    0.6930    0.0000 O   0  0
    1.0510    1.6490    0.0000 N   0  0
    1.8360    1.9040    0.0000 C   0  0
    1.8360    2.7290    0.0000 C   0  0
    1.0510    2.9840    0.0000 C   0  0
    0.5660    2.3170    0.0000 C   0  0
   -0.2590    2.3170    0.0000 C   0  0
   -0.6710    1.6020    0.0000 O   0  0
   -0.6710    3.0310    0.0000 N   0  0
   -1.4960    3.0310    0.0000 C   0  0
   -1.9090    2.3170    0.0000 C   0  0
   -1.4960    1.6020    0.0000 C   0  0
   -2.7340    2.3170    0.0000 C   0  0
   -1.9090    3.7460    0.0000 C   0  0
   -1.4960    4.4600    0.0000 O   0  0
   -2.7340    3.7460    0.0000 C   0  0
   -2.7340    2.9200    0.0000 F   0  0
   -2.7340    4.5700    0.0000 F   0  0
   -3.5590    3.7460    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 35  1  0
 32 33  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03702

> <Synonyms>
2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid

> <Origin>
Drug

> <PreferredName>
2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid

> <Canonical_Smiles>
CC(C)C(NC(=O)c1ccc(cc1)C(=O)NCC(=O)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)C(F)(F)F

> <MMDid>
37831

> <Molecular_Formula>
C26H33F3N4O7

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
7

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.2301356

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.2750   -1.6820    0.0000 C   0  0
   -0.4400   -1.2690    0.0000 N   0  0
   -0.4400   -0.4440    0.0000 C   0  0
    0.2750   -0.0320    0.0000 C   0  0
    0.2750    0.7930    0.0000 C   0  0
    0.9890    1.2060    0.0000 O   0  0
   -0.4400    1.2060    0.0000 N   0  0
   -1.1540    0.7930    0.0000 C   0  0
   -1.1540   -0.0320    0.0000 N   0  0
   -1.8690    1.2060    0.0000 N   0  0
    0.9890   -0.4440    0.0000 N   0  3
    0.9890   -1.2690    0.0000 O   0  5
    1.7040   -0.0320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  9  1  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03705

> <Synonyms>
6-Methylamino-5-Nitroisocytosine

> <Origin>
Drug

> <PreferredName>
6-Methylamino-5-Nitroisocytosine

> <Canonical_Smiles>
CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]

> <MMDid>
37832

> <Molecular_Formula>
C5H7N5O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.05489

$$$$

  SciTegic01210911002D

 34 34  0  0  1  0            999 V2000
    0.7980   -4.7070    0.0000 N   0  0
    1.5130   -4.2950    0.0000 C   0  0
    1.5130   -3.4700    0.0000 C   0  0
    0.7980   -3.0570    0.0000 C   0  0
    0.7980   -2.2320    0.0000 C   0  0
    1.5130   -1.8200    0.0000 O   0  0
    0.0840   -1.8200    0.0000 N   0  0
    0.0840   -0.9950    0.0000 C   0  0
   -0.6300   -0.5820    0.0000 C   0  0
   -0.6300    0.2430    0.0000 S   0  0
   -1.3450    0.6550    0.0000 C   0  0
   -2.0590    0.2430    0.0000 C   0  0
   -2.7740    0.6550    0.0000 O   0  0
   -1.3450    1.4800    0.0000 C   0  0
   -2.0590    1.8930    0.0000 O   0  0
   -2.0590    2.7180    0.0000 C   0  0
   -1.3450    3.1300    0.0000 C   0  0
   -1.3450    3.9550    0.0000 C   0  0
   -2.0590    4.3680    0.0000 C   0  0
   -2.7740    3.9550    0.0000 C   0  0
   -2.7740    3.1300    0.0000 C   0  0
   -2.0590    5.1930    0.0000 N   0  3
   -2.7740    5.6050    0.0000 O   0  5
   -1.3450    5.6050    0.0000 O   0  0
    0.7980   -0.5820    0.0000 C   0  0
    0.7980    0.2430    0.0000 O   0  0
    1.5130   -0.9950    0.0000 N   0  0
    2.2280   -0.5820    0.0000 C   0  0
    2.9420   -0.9950    0.0000 C   0  0
    2.9420   -1.8200    0.0000 O   0  0
    3.6560   -0.5820    0.0000 O   0  0
    2.2280   -4.7070    0.0000 C   0  0
    2.9420   -4.2950    0.0000 O   0  0
    2.2280   -5.5320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 25  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 32 34  2  0
M  CHG  2  22   1  23  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03706

> <Synonyms>
1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane

> <Origin>
Drug

> <PreferredName>
1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC(CO)COc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37833

> <Molecular_Formula>
C19H26N4O10S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.136967

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.9530   -2.8190    0.0000 C   0  0
    0.9530   -1.9940    0.0000 C   0  0
    0.2380   -1.5810    0.0000 S   0  0
    0.2380   -0.7560    0.0000 C   0  0
    0.9530   -0.3440    0.0000 N   0  0
   -0.4760   -0.3440    0.0000 N   0  0
   -0.4760    0.4810    0.0000 C   0  0
    0.2380    0.8940    0.0000 C   0  0
    0.2380    1.7190    0.0000 C   0  0
   -0.4760    2.1310    0.0000 C   0  0
   -1.1910    1.7190    0.0000 C   0  0
   -1.1910    0.8940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03707

> <Synonyms>
S-Ethyl-N-Phenyl-Isothiourea

> <Origin>
Drug

> <PreferredName>
S-Ethyl-N-Phenyl-Isothiourea

> <Canonical_Smiles>
CCS\C(=N\c1ccccc1)\N

> <MMDid>
37834

> <Molecular_Formula>
C9H12N2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.072119

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.7140    1.7620    0.0000 O   0  0
    0.7140    0.9380    0.0000 C   0  0
    0.0000    0.5250    0.0000 C   0  0
    0.0000   -0.3000    0.0000 N   0  0
    0.7140   -0.7120    0.0000 C   0  0
    1.4290   -0.3000    0.0000 C   0  0
    2.1430   -0.7120    0.0000 O   0  0
   -0.7140   -0.7120    0.0000 C   0  0
   -1.4290   -0.3000    0.0000 C   0  0
   -1.4290    0.5250    0.0000 O   0  0
   -2.1430   -0.7120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03709

> <Synonyms>
Bicine

> <Origin>
Drug

> <PreferredName>
Bicine

> <Canonical_Smiles>
OCCN(CCO)CC(=O)O

> <MMDid>
37835

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    3.8280    0.2650    0.0000 C   0  0
    3.1130   -0.1470    0.0000 C   0  0
    2.3990    0.2650    0.0000 C   0  0
    1.6840   -0.1470    0.0000 C   0  0
    1.6840   -0.9720    0.0000 N   0  3
    0.9700    0.2650    0.0000 N   0  0
    0.2550   -0.1470    0.0000 C   0  0
   -0.4590    0.2650    0.0000 C   0  0
   -1.1740   -0.1470    0.0000 C   0  0
   -1.8880    0.2650    0.0000 C   0  0
   -1.8880    1.0900    0.0000 N   0  0
   -2.6030   -0.1470    0.0000 C   0  0
   -2.6030   -0.9720    0.0000 O   0  0
   -3.3170    0.2650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03710

> <Synonyms>
N5-(1-Imino-3-Butenyl)-L-Ornithine

> <Origin>
Drug

> <PreferredName>
N5-(1-Imino-3-Butenyl)-L-Ornithine

> <Canonical_Smiles>
CCCC(=[NH2+])NCCCC(N)C(=O)O

> <MMDid>
37836

> <Molecular_Formula>
C9H20N3O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
202.156101

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    2.3540   -0.2430    0.0000 C   0  0
    1.5750   -0.5130    0.0000 C   0  0
    0.9510    0.0270    0.0000 C   0  0
    1.1070    0.8370    0.0000 O   0  0
    0.1720   -0.2430    0.0000 C   0  0
   -0.4520    0.2970    0.0000 C   0  0
   -1.2320    0.0270    0.0000 C   0  0
   -0.9620   -0.7520    0.0000 C   0  0
   -1.5020    0.8070    0.0000 C   0  0
   -2.0110   -0.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03711

> <Synonyms>
6-Hydroxy-6-Methyl-Heptan-3-One

> <Origin>
Drug

> <PreferredName>
6-Hydroxy-6-Methyl-Heptan-3-One

> <Canonical_Smiles>
CCC(=O)CCC(C)(C)O

> <MMDid>
37837

> <Molecular_Formula>
C8H16O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.11503

$$$$

  SciTegic01210911002D

 43 46  0  0  1  0            999 V2000
   -0.6310    3.3500    0.0000 C   0  0
   -0.2190    2.6350    0.0000 C   0  0
    0.4960    3.0480    0.0000 O   0  0
   -0.2190    1.8100    0.0000 N   0  0
   -0.9330    1.3980    0.0000 C   0  0
   -1.6480    1.8100    0.0000 C   0  0
   -1.6480    2.6350    0.0000 C   0  0
   -0.9330    3.0480    0.0000 C   0  0
   -0.9330    3.8730    0.0000 C   0  0
   -1.6480    4.2850    0.0000 C   0  0
   -1.6480    5.1100    0.0000 C   0  0
   -0.9330    5.5230    0.0000 C   0  0
   -0.2190    5.1100    0.0000 O   0  0
   -0.9330    6.3480    0.0000 O   0  0
   -2.3620    3.8730    0.0000 C   0  0
   -2.3620    3.0480    0.0000 C   0  0
   -3.0760    4.2850    0.0000 C   0  0
   -3.7910    3.8730    0.0000 O   0  0
   -3.0760    5.1100    0.0000 O   0  0
   -0.9330    0.5730    0.0000 C   0  0
   -1.6480    0.1600    0.0000 O   0  0
   -0.2190    0.1600    0.0000 N   0  0
   -0.2190   -0.6650    0.0000 C   0  0
   -0.9620   -1.0230    0.0000 C   0  0
   -1.1460   -1.8270    0.0000 C   0  0
   -0.6310   -2.4720    0.0000 C   0  0
    0.1940   -2.4720    0.0000 C   0  0
    0.7080   -1.8270    0.0000 N   0  0
    1.5120   -2.0110    0.0000 C   0  0
    1.7560   -2.7990    0.0000 C   0  0
    1.1950   -3.4040    0.0000 C   0  0
    1.4380   -4.1920    0.0000 C   0  0
    2.2420   -4.3760    0.0000 C   0  0
    2.8030   -3.7710    0.0000 C   0  0
    2.5600   -2.9820    0.0000 C   0  0
    2.4850   -5.1640    0.0000 C   0  0
    1.9240   -5.7690    0.0000 C   0  0
    2.1670   -6.5570    0.0000 C   0  0
    2.9720   -6.7410    0.0000 C   0  0
    3.5330   -6.1360    0.0000 C   0  0
    3.2900   -5.3480    0.0000 C   0  0
    0.5250   -1.0230    0.0000 C   0  0
    1.1700   -0.5080    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 42  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 42  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 36 41  2  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03712

> <Synonyms>
RU85053

> <Origin>
Drug

> <PreferredName>
RU85053

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(CC(=O)O)c(c1)C(=O)O)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
37838

> <Molecular_Formula>
C33H35N3O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.247502

$$$$

  SciTegic01210911002D

 29 30  0  0  1  0            999 V2000
    1.8230   -1.9340    0.0000 N   0  0
    2.5380   -1.5220    0.0000 C   0  0
    3.2520   -1.9340    0.0000 O   0  0
    2.5380   -0.6970    0.0000 C   0  0
    3.2520   -0.2840    0.0000 C   0  0
    3.9660   -0.6970    0.0000 C   0  0
    4.6810   -0.2840    0.0000 C   0  0
    4.6810    0.5400    0.0000 O   0  0
    5.3960   -0.6970    0.0000 O   0  0
    1.8230   -0.2840    0.0000 N   0  0
    1.1090   -0.6970    0.0000 C   0  0
    1.1090   -1.5220    0.0000 O   0  0
    0.3940   -0.2840    0.0000 C   0  0
    0.3940    0.5400    0.0000 C   0  0
   -0.3200    0.9530    0.0000 C   0  0
   -1.0350    0.5400    0.0000 C   0  0
   -1.7490    0.9530    0.0000 C   0  0
   -2.4640    0.5400    0.0000 C   0  0
   -2.4640   -0.2840    0.0000 C   0  0
   -1.7490   -0.6970    0.0000 C   0  0
   -1.0350   -0.2840    0.0000 C   0  0
   -0.3200   -0.6970    0.0000 C   0  0
   -3.1780    0.9530    0.0000 C   0  0
   -3.5910    0.2380    0.0000 F   0  0
   -2.7660    1.6680    0.0000 F   0  0
   -3.8930    1.3660    0.0000 P   0  0
   -4.3050    0.6510    0.0000 O   0  0
   -3.4800    2.0800    0.0000 O   0  0
   -4.6070    1.7780    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 18 23  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03714

> <Synonyms>
4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid

> <Origin>
Drug

> <PreferredName>
4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid

> <Canonical_Smiles>
NC(=O)C(CCC(=O)O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)P(=O)(O)O

> <MMDid>
37839

> <Molecular_Formula>
C17H17F2N2O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.0741464

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    1.9720   -1.9380    0.0000 O   0  0
    1.3050   -1.4530    0.0000 C   0  0
    1.3050   -0.6280    0.0000 C   0  0
    1.9720   -0.1430    0.0000 O   0  0
    0.5200   -0.3730    0.0000 C   0  0
    0.0350   -1.0400    0.0000 O   0  0
    0.5200   -1.7080    0.0000 C   0  0
    0.2650   -2.4930    0.0000 C   0  0
   -0.5420   -2.6640    0.0000 F   0  0
    0.2650    0.4120    0.0000 N   0  0
    0.7500    1.0790    0.0000 C   0  0
    0.2650    1.7460    0.0000 N   0  0
   -0.5190    1.4920    0.0000 C   0  0
   -1.2340    1.9040    0.0000 C   0  0
   -1.2340    2.7290    0.0000 N   0  0
   -1.9480    1.4920    0.0000 N   0  0
   -1.9480    0.6660    0.0000 C   0  0
   -1.2340    0.2540    0.0000 N   0  0
   -0.5190    0.6660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03716

> <Synonyms>
5'-Fluoro-5'-Deoxyadenosine

> <Origin>
Drug

> <PreferredName>
5'-Fluoro-5'-Deoxyadenosine

> <Canonical_Smiles>
OC1C(CF)OC(C1O)N2C=NC3C(=N)N=CN=C23

> <MMDid>
37840

> <Molecular_Formula>
C10H12FN5O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.0924182

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
   -0.3970   -2.8880    0.0000 O   0  0
   -0.3970   -2.0620    0.0000 C   0  0
    0.3180   -1.6500    0.0000 C   0  0
    0.3180   -0.8250    0.0000 O   0  0
   -0.3970   -0.4120    0.0000 C   0  0
   -0.3970    0.4120    0.0000 O   0  0
    0.3180    0.8250    0.0000 C   0  0
    1.0320    0.4120    0.0000 C   0  0
    1.7460    0.8250    0.0000 C   0  0
    1.7460    1.6500    0.0000 N   0  0
    1.0320    2.0620    0.0000 C   0  0
    1.0320    2.8880    0.0000 O   0  0
    0.3180    1.6500    0.0000 C   0  0
   -0.3970    2.0620    0.0000 O   0  0
   -1.1110   -0.8250    0.0000 C   0  0
   -1.8260   -0.4120    0.0000 O   0  0
   -1.1110   -1.6500    0.0000 C   0  0
   -1.8260   -2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03717

> <Synonyms>
3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One

> <Origin>
Drug

> <PreferredName>
3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One

> <Canonical_Smiles>
OC1COC(OC2CCNC(=O)C2O)C(O)C1O

> <MMDid>
37841

> <Molecular_Formula>
C10H17NO7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.100504

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
   -0.4940   -2.1150    0.0000 O   0  0
   -0.2390   -1.3300    0.0000 C   0  0
    0.5460   -1.0760    0.0000 C   0  0
    1.2130   -1.5600    0.0000 O   0  0
    0.5460   -0.2500    0.0000 C   0  0
   -0.2390    0.0040    0.0000 O   0  0
   -0.7240   -0.6630    0.0000 C   0  0
   -1.5490   -0.6630    0.0000 C   0  0
   -1.9610    0.0520    0.0000 O   0  0
   -2.7860    0.0520    0.0000 P   0  0
   -2.7860   -0.7740    0.0000 O   0  0
   -2.7860    0.8760    0.0000 O   0  0
   -3.6110    0.0520    0.0000 O   0  0
    1.2130    0.2340    0.0000 N   0  0
    1.9670   -0.1010    0.0000 N   0  0
    2.6340    0.3840    0.0000 C   0  0
    2.5480    1.2040    0.0000 C   0  0
    3.2150    1.6890    0.0000 O   0  0
    1.7940    1.5400    0.0000 N   0  0
    1.1270    1.0550    0.0000 C   0  0
    0.3730    1.3900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03718

> <Synonyms>
6-Aza-Ump

> <Origin>
Drug

> <PreferredName>
6-Aza-Ump

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2N=CC(=O)NC2=O

> <MMDid>
37842

> <Molecular_Formula>
C8H12N3O9P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.031119

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    3.6960   -1.4590    0.0000 C   0  0
    2.9420   -1.7950    0.0000 C   0  0
    2.2750   -1.3100    0.0000 N   0  0
    1.5210   -1.6460    0.0000 C   0  0
    1.4350   -2.4660    0.0000 O   0  0
    0.8540   -1.1610    0.0000 C   0  0
    0.8540   -0.3360    0.0000 O   0  0
    0.0690   -0.0810    0.0000 C   0  0
   -0.4160   -0.7480    0.0000 C   0  0
   -1.2410   -0.7480    0.0000 O   0  0
    0.0690   -1.4160    0.0000 C   0  0
   -0.1860   -2.2000    0.0000 O   0  0
   -0.1860    0.7040    0.0000 N   0  0
    0.2990    1.3710    0.0000 C   0  0
   -0.1860    2.0390    0.0000 N   0  0
   -0.9710    1.7840    0.0000 C   0  0
   -1.6850    2.1960    0.0000 C   0  0
   -1.6850    3.0210    0.0000 N   0  0
   -2.4000    1.7840    0.0000 N   0  0
   -2.4000    0.9590    0.0000 C   0  0
   -1.6850    0.5460    0.0000 N   0  0
   -0.9710    0.9590    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 14  1  0
 13 22  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03719

> <Synonyms>
N-Ethyl-5'-Carboxamido Adenosine

> <Origin>
Drug

> <PreferredName>
N-Ethyl-5'-Carboxamido Adenosine

> <Canonical_Smiles>
CCNC(=O)C1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37843

> <Molecular_Formula>
C12H16N6O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.123304

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    1.5310    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 C   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.1020    1.0020    0.0000 N   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  0
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03720

> <Synonyms>
Z-Dehydrobutyrine

> <Origin>
Drug

> <PreferredName>
Z-Dehydrobutyrine

> <Canonical_Smiles>
C\C=C(/N)\C(=O)O

> <MMDid>
37844

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.7140   -1.6500    0.0000 C   0  0
    0.7140   -0.8250    0.0000 C   0  0
    1.4290   -0.4120    0.0000 C   0  0
    1.4290    0.4120    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.0000    0.4120    0.0000 C   0  0
   -0.7140    0.8250    0.0000 C   0  0
   -0.7140    1.6500    0.0000 O   0  0
   -1.4290    0.4120    0.0000 N   0  0
   -1.4290   -0.4120    0.0000 C   0  0
   -0.7140   -0.8250    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 12  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03722

> <Synonyms>
3,4-Dihydro-5-Methyl-Isoquinolinone

> <Origin>
Drug

> <PreferredName>
3,4-Dihydro-5-Methyl-Isoquinolinone

> <Canonical_Smiles>
Cc1cccc2C(=O)NCCc12

> <MMDid>
37845

> <Molecular_Formula>
C10H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.084064

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
   -0.8430   -1.0360    0.0000 C   0  0
   -1.0640   -0.2420    0.0000 C   0  0
   -1.8630   -0.0350    0.0000 O   0  0
   -0.4860    0.3470    0.0000 C   0  0
   -0.7060    1.1420    0.0000 N   0  0
    0.3130    0.1400    0.0000 C   0  0
    0.6150   -0.6270    0.0000 S   0  0
    1.4390   -0.5770    0.0000 C   0  0
    1.6450    0.2220    0.0000 C   0  0
    0.9500    0.6650    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03724

> <Synonyms>
(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol

> <Origin>
Drug

> <PreferredName>
(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol

> <Canonical_Smiles>
CC(O)C(N)c1nccs1

> <MMDid>
37846

> <Molecular_Formula>
C6H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.051384

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    1.7950   -1.7340    0.0000 N   0  0
    1.0800   -2.1460    0.0000 C   0  0
    0.3660   -1.7340    0.0000 N   0  0
   -0.3480   -2.1460    0.0000 C   0  0
   -1.1330   -1.8920    0.0000 N   0  0
   -1.6180   -2.5590    0.0000 C   0  0
   -1.1330   -3.2260    0.0000 N   0  0
   -0.3480   -2.9710    0.0000 C   0  0
    0.3660   -3.3840    0.0000 C   0  0
    0.3660   -4.2090    0.0000 O   0  0
    1.0800   -2.9710    0.0000 N   0  0
   -1.3880   -1.1070    0.0000 C   0  0
   -0.9030   -0.4390    0.0000 O   0  0
   -1.3880    0.2280    0.0000 C   0  0
   -1.1330    1.0130    0.0000 C   0  0
   -0.3260    1.1840    0.0000 O   0  0
   -0.0710    1.9690    0.0000 P   0  0
   -0.8560    2.2240    0.0000 O   0  0
    0.7130    1.7140    0.0000 O   0  0
    0.1840    2.7530    0.0000 O   0  0
    0.9910    2.9250    0.0000 P   0  0
    0.8190    3.7320    0.0000 O   0  0
    1.1620    2.1180    0.0000 O   0  0
    1.7980    3.0960    0.0000 C   0  0
    2.3500    2.4830    0.0000 P   0  0
    2.9630    3.0350    0.0000 O   0  0
    1.7370    1.9310    0.0000 O   0  0
    2.9020    1.8700    0.0000 O   0  0
   -2.1730   -0.0270    0.0000 C   0  0
   -2.8400    0.4580    0.0000 O   0  0
   -2.1730   -0.8520    0.0000 C   0  0
   -2.8400   -1.3370    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03725

> <Synonyms>
Phosphomethylphosphonic Acid-Guanylate Ester

> <Origin>
Drug

> <PreferredName>
Phosphomethylphosphonic Acid-Guanylate Ester

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C3O)C(=O)N1

> <MMDid>
37847

> <Molecular_Formula>
C11H18N5O13P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.011401

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    2.0730   -1.1510    0.0000 O   0  0
    1.4050   -0.6660    0.0000 C   0  0
    1.4050    0.1590    0.0000 C   0  0
    2.0730    0.6440    0.0000 O   0  0
    0.6210    0.4140    0.0000 C   0  0
    0.1360   -0.2540    0.0000 O   0  0
    0.6210   -0.9210    0.0000 C   0  0
    0.3660   -1.7060    0.0000 C   0  0
   -0.4410   -1.8770    0.0000 O   0  0
   -0.6960   -2.6620    0.0000 P   0  0
    0.0880   -2.9170    0.0000 O   0  0
   -1.4810   -2.4070    0.0000 O   0  0
   -0.9510   -3.4470    0.0000 O   0  0
    0.3660    1.1980    0.0000 N   0  0
    0.8510    1.8660    0.0000 C   0  0
    0.3660    2.5330    0.0000 N   0  0
   -0.4190    2.2780    0.0000 C   0  0
   -1.1330    2.6910    0.0000 C   0  0
   -1.8480    2.2780    0.0000 N   0  0
   -1.8480    1.4530    0.0000 C   0  0
   -1.1330    1.0410    0.0000 N   0  0
   -0.4190    1.4530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 22  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03726

> <Synonyms>
Purine Riboside-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
Purine Riboside-5'-Monophosphate

> <Canonical_Smiles>
OC1C(COP(=O)(O)O)OC(C1O)n2cnc3cncnc23

> <MMDid>
37848

> <Molecular_Formula>
C10H13N4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.052188

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    2.2310    0.0750    0.0000 N   0  0
    1.4060    0.0750    0.0000 C   0  0
    0.9210    0.7420    0.0000 N   0  0
    0.1360    0.4880    0.0000 C   0  0
   -0.5780    0.9000    0.0000 C   0  0
   -1.2930    0.4880    0.0000 C   0  0
   -1.2930   -0.3380    0.0000 C   0  0
   -2.0070   -0.7500    0.0000 O   0  0
   -0.5780   -0.7500    0.0000 C   0  0
    0.1360   -0.3380    0.0000 C   0  0
    0.9210   -0.5920    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03729

> <Synonyms>
2-Amino-5-Hydroxy-Benzimidazole

> <Origin>
Drug

> <PreferredName>
2-Amino-5-Hydroxy-Benzimidazole

> <Canonical_Smiles>
Nc1nc2ccc(O)cc2[nH]1

> <MMDid>
37849

> <Molecular_Formula>
C7H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.058912

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    1.1930   -1.3310    0.0000 C   0  0
    0.9380   -0.5460    0.0000 N   0  0
    1.4230    0.1210    0.0000 C   0  0
    0.9380    0.7880    0.0000 N   0  0
    0.1530    0.5340    0.0000 C   0  0
   -0.5610    0.9460    0.0000 C   0  0
   -0.5610    1.7710    0.0000 N   0  0
   -1.2760    0.5340    0.0000 N   0  0
   -1.2760   -0.2920    0.0000 C   0  0
   -0.5610   -0.7040    0.0000 N   0  3
   -0.5610   -1.5290    0.0000 C   0  0
    0.1530   -0.2920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
M  CHG  1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03730

> <Synonyms>
3,9-Dimethyladenine

> <Origin>
Drug

> <PreferredName>
3,9-Dimethyladenine

> <Canonical_Smiles>
C[n+]1cnc(N)c2ncn(C)c12

> <MMDid>
37850

> <Molecular_Formula>
C7H10N5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
164.094169

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    1.6270    0.8870    0.0000 N   0  0
    1.5100    0.0710    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    0.0950    0.2750    0.0000 S   0  0
   -0.6710   -0.0310    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -2.0850    0.1730    0.0000 B   0  5
   -1.7790   -0.5930    0.0000 O   0  5
   -2.3910    0.9390    0.0000 O   0  0
   -2.8510   -0.1340    0.0000 O   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2   7  -1   8  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03731

> <Synonyms>
S-2-(Boronoethyl)-L-Cysteine

> <Origin>
Drug

> <PreferredName>
S-2-(Boronoethyl)-L-Cysteine

> <Canonical_Smiles>
NC(CSCC[B-](O)(O)[O-])C(=O)O

> <MMDid>
37851

> <Molecular_Formula>
C5H12BNO5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
208.055459

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
    5.3040    0.6590    0.0000 O   0  0
    5.0310   -0.1190    0.0000 C   0  0
    4.2400   -0.3540    0.0000 O   0  0
    4.2210   -1.1780    0.0000 C   0  0
    3.5630   -1.6660    0.0000 C   0  0
    2.8440   -1.2830    0.0000 O   0  0
    2.1720   -1.7870    0.0000 P   0  0
    2.6260   -2.4920    0.0000 O   0  0
    1.8740   -1.0050    0.0000 O   0  0
    1.4380   -2.2000    0.0000 O   0  0
    0.6420   -1.9170    0.0000 P   0  0
    0.3010   -2.6890    0.0000 O   0  0
    0.9030   -1.1200    0.0000 O   0  0
   -0.1050   -1.5230    0.0000 O   0  0
   -0.1030   -0.7020    0.0000 C   0  0
   -0.8290   -0.3880    0.0000 C   0  0
   -0.9800    0.4060    0.0000 O   0  0
   -1.8050    0.4720    0.0000 C   0  0
   -2.1540   -0.2560    0.0000 C   0  0
   -2.9850   -0.4240    0.0000 O   0  0
   -3.6720    0.0790    0.0000 P   0  0
   -4.2520   -0.5000    0.0000 O   0  0
   -2.9380    0.4530    0.0000 O   0  0
   -4.4090    0.5090    0.0000 O   0  0
   -1.5450   -0.8000    0.0000 C   0  0
   -1.7040   -1.5970    0.0000 O   0  0
   -1.6200    1.2110    0.0000 N   0  0
   -1.1240    1.8710    0.0000 C   0  0
   -1.5760    2.5210    0.0000 N   0  0
   -2.3780    2.4420    0.0000 C   0  0
   -2.2630    2.1800    0.0000 C   0  0
   -2.0270    2.9880    0.0000 N   0  0
   -2.6230    3.5410    0.0000 C   0  0
   -3.3760    3.1760    0.0000 C   0  0
   -3.3340    2.4850    0.0000 N   0  0
   -3.7500    1.7600    0.0000 C   0  0
   -3.2830    1.1660    0.0000 N   0  0
   -2.3780    1.3940    0.0000 C   0  0
    4.9980   -1.4530    0.0000 C   0  0
    5.2320   -2.2450    0.0000 O   0  0
    5.4990   -0.7980    0.0000 C   0  0
    6.3240   -0.8200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 41  1  0
  3  4  1  0
  4  5  1  0
  4 39  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  1  0
 18 27  1  0
 19 20  1  0
 19 25  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 26  1  0
 27 28  1  0
 27 38  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 38  2  0
 31 32  2  0
 31 35  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03732

> <Synonyms>
Etheno-Nadp

> <Origin>
Drug

> <PreferredName>
Etheno-Nadp

> <Canonical_Smiles>
OC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(C(OP(=O)(O)O)C2O)n3cnc4c3ncn5ccnc45)C(O)C1O

> <MMDid>
37852

> <Molecular_Formula>
C17H24N5O17P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.038011

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    2.6400   -0.0900    0.0000 O   0  0
    1.8940   -0.4430    0.0000 N   0  0
    1.2150    0.0270    0.0000 C   0  0
    1.2830    0.8490    0.0000 O   0  0
    0.4700   -0.3250    0.0000 C   0  0
    0.4020   -1.1480    0.0000 O   0  0
   -0.2090    0.1450    0.0000 C   0  0
   -0.1410    0.9670    0.0000 O   0  0
   -0.9550   -0.2080    0.0000 C   0  0
   -1.0220   -1.0300    0.0000 O   0  0
   -1.6330    0.2620    0.0000 C   0  0
   -1.5650    1.0840    0.0000 O   0  5
   -2.3790   -0.0900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03734

> <Synonyms>
Xylarohydroxamate

> <Origin>
Drug

> <PreferredName>
Xylarohydroxamate

> <Canonical_Smiles>
ONC(=O)C(O)C(O)C(O)C(=O)[O-]

> <MMDid>
37853

> <Molecular_Formula>
C5H8NO7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
194.02953

$$$$

  SciTegic01210911002D

 18 20  0  0  1  0            999 V2000
    1.2590   -2.7260    0.0000 C   0  0
    1.2590   -1.9010    0.0000 C   0  0
    1.9740   -1.4890    0.0000 N   0  0
    1.9740   -0.6640    0.0000 C   0  0
    1.2590   -0.2510    0.0000 N   0  0
    0.5440   -0.6640    0.0000 C   0  0
   -0.2400   -0.4090    0.0000 N   0  0
   -0.7250   -1.0760    0.0000 C   0  0
   -0.2400   -1.7440    0.0000 N   0  0
    0.5440   -1.4890    0.0000 C   0  0
   -0.4950    0.3760    0.0000 C   0  0
   -0.0100    1.0430    0.0000 C   0  0
   -0.4950    1.7110    0.0000 C   0  0
   -0.2400    2.4950    0.0000 O   0  0
   -1.2800    1.4560    0.0000 C   0  0
   -1.9470    1.9410    0.0000 C   0  0
   -1.8610    2.7610    0.0000 O   0  0
   -1.2800    0.6310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03735

> <Synonyms>
9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

> <Origin>
Drug

> <PreferredName>
9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

> <Canonical_Smiles>
Cc1ncnc2c1ncn2C3CC(O)C(CO)O3

> <MMDid>
37854

> <Molecular_Formula>
C11H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.106591

$$$$

  SciTegic01210911002D

  8  8  0  0  1  0            999 V2000
   -0.4570   -0.7710    0.0000 C   0  0
   -0.5170    0.0520    0.0000 C   0  0
    0.1660    0.5150    0.0000 C   0  0
    0.9080    0.1560    0.0000 C   0  0
    1.3710   -0.5270    0.0000 C   0  0
    1.7310    0.2160    0.0000 C   0  0
   -1.2600    0.4110    0.0000 C   0  0
   -1.9420   -0.0520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03736

> <Synonyms>
2-Cyclopropylmethylenepropanal

> <Origin>
Drug

> <PreferredName>
2-Cyclopropylmethylenepropanal

> <Canonical_Smiles>
CC(CC1CC1)C=O

> <MMDid>
37855

> <Molecular_Formula>
C7H12O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.088815

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
    1.9620   -1.9990    0.0000 C   0  0
    1.5500   -1.2840    0.0000 O   0  0
    1.9620   -0.5700    0.0000 C   0  0
    2.7830   -0.4840    0.0000 C   0  0
    2.9540    0.3230    0.0000 C   0  0
    2.2400    0.7360    0.0000 N   0  0
    1.6270    0.1840    0.0000 C   0  0
    0.8200    0.3550    0.0000 C   0  0
    0.5650    1.1400    0.0000 C   0  0
    1.0500    1.8080    0.0000 C   0  0
    1.8750    1.8080    0.0000 O   0  0
    0.5650    2.4750    0.0000 N   0  0
   -0.2200    2.2200    0.0000 C   0  0
   -0.9340    2.6320    0.0000 C   0  0
   -1.6490    2.2200    0.0000 C   0  0
   -1.6490    1.3950    0.0000 C   0  0
   -2.3630    0.9820    0.0000 F   0  0
   -0.9340    0.9820    0.0000 C   0  0
   -0.9340    0.1580    0.0000 C   0  0
   -0.9340   -0.6680    0.0000 C   0  0
   -0.9340   -1.4920    0.0000 C   0  0
   -0.2200   -1.9050    0.0000 O   0  0
   -1.6490   -1.9050    0.0000 C   0  0
   -2.3630   -1.4920    0.0000 N   0  0
   -1.6490   -2.7300    0.0000 C   0  0
   -0.9340   -3.1420    0.0000 C   0  0
   -2.3630   -3.1420    0.0000 O   0  0
   -0.2200    1.3950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 28  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 28  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 28  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03737

> <Synonyms>
4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One

> <Origin>
Drug

> <PreferredName>
4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One

> <Canonical_Smiles>
COc1cc[nH]c1\C=C\2/C(=O)Nc3ccc(F)c(C#CC(O)C(N)C(C)O)c23

> <MMDid>
37856

> <Molecular_Formula>
C20H20FN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.1437852

$$$$

  SciTegic01210911002D

 18 17  0  0  1  0            999 V2000
   -3.2150   -0.4020    0.0000 C   0  0
   -2.5010    0.0110    0.0000 C   0  0
   -2.9130    0.7250    0.0000 C   0  0
   -2.0880   -0.7040    0.0000 C   0  0
   -2.5010   -1.4180    0.0000 O   0  0
   -1.7860    0.4230    0.0000 C   0  0
   -1.7860    1.2480    0.0000 O   0  0
   -1.0720    0.0110    0.0000 C   0  0
   -1.0720   -0.8140    0.0000 O   0  0
   -0.3570    0.4230    0.0000 N   0  0
    0.3570    0.0110    0.0000 C   0  0
    1.0720    0.4230    0.0000 C   0  0
    1.7860    0.0110    0.0000 C   0  0
    1.7860   -0.8140    0.0000 O   0  0
    2.5010    0.4230    0.0000 N   0  0
    3.2150    0.0110    0.0000 C   0  0
    3.9300    0.4230    0.0000 C   0  0
    4.6440    0.0110    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03738

> <Synonyms>
Pantothenoylaminoethenethiol

> <Origin>
Drug

> <PreferredName>
Pantothenoylaminoethenethiol

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)N\C=C\S

> <MMDid>
37857

> <Molecular_Formula>
C11H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.114379

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    0.3940   -2.0110    0.0000 O   0  0
   -0.3210   -1.5980    0.0000 N   0  0
   -0.3210   -0.7730    0.0000 C   0  0
    0.3940   -0.3610    0.0000 C   0  0
    0.3940    0.4640    0.0000 C   0  0
    0.9540    1.0700    0.0000 O   0  0
   -0.3210    0.8770    0.0000 C   0  0
   -1.0350    0.4640    0.0000 C   0  0
   -1.7500    0.8770    0.0000 O   0  0
   -1.0350   -0.3610    0.0000 C   0  0
   -1.7500   -0.7730    0.0000 O   0  0
    1.1980    0.6470    0.0000 C   0  0
    1.4420    1.4350    0.0000 O   0  0
    1.7590    0.0420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5 12  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03739

> <Synonyms>
3-Hydroxyimino Quinic Acid

> <Origin>
Drug

> <PreferredName>
3-Hydroxyimino Quinic Acid

> <Canonical_Smiles>
O\N=C\1/CC(O)(CC(O)C1O)C(=O)O

> <MMDid>
37858

> <Molecular_Formula>
C7H11NO6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.058639

$$$$

  SciTegic01210911002D

 33 37  0  0  1  0            999 V2000
    1.8620    3.1250    0.0000 O   0  0
    1.1480    2.7120    0.0000 C   0  0
    0.4330    3.1250    0.0000 C   0  0
   -0.2820    2.7120    0.0000 C   0  0
   -0.2820    1.8880    0.0000 C   0  0
    0.4330    1.4750    0.0000 C   0  0
    1.1480    1.8880    0.0000 C   0  0
   -0.9960    1.4750    0.0000 C   0  0
   -1.7100    1.8880    0.0000 S   0  0
   -2.4250    1.4750    0.0000 C   0  0
   -3.1390    1.8880    0.0000 C   0  0
   -3.8540    1.4750    0.0000 C   0  0
   -4.5680    1.8880    0.0000 O   0  0
   -3.8540    0.6500    0.0000 C   0  0
   -3.1390    0.2380    0.0000 C   0  0
   -2.4250    0.6500    0.0000 C   0  0
   -1.7100    0.2380    0.0000 O   0  0
   -0.9960    0.6500    0.0000 C   0  0
   -0.2820    0.2380    0.0000 C   0  0
   -0.2820   -0.5880    0.0000 C   0  0
    0.4330   -1.0000    0.0000 C   0  0
    1.1480   -0.5880    0.0000 C   0  0
    1.8620   -1.0000    0.0000 O   0  0
    1.8620   -1.8250    0.0000 C   0  0
    2.5760   -2.2380    0.0000 C   0  0
    2.5760   -3.0620    0.0000 N   0  0
    1.8620   -3.4750    0.0000 C   0  0
    1.8620   -4.3000    0.0000 C   0  0
    2.5760   -4.7120    0.0000 C   0  0
    3.2910   -4.3000    0.0000 C   0  0
    3.2910   -3.4750    0.0000 C   0  0
    1.1480    0.2380    0.0000 C   0  0
    0.4330    0.6500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 18  1  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 33  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 32  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03742

> <Synonyms>
Compound 4-D

> <Origin>
Drug

> <PreferredName>
Compound 4-D

> <Canonical_Smiles>
Oc1ccc(cc1)C2Sc3cc(O)ccc3OC2c4ccc(OCCN5CCCCC5)cc4

> <MMDid>
37859

> <Molecular_Formula>
C27H29NO4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.18173

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 N   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 C   0  0
    0.7240    1.0700    0.0000 C   0  0
    0.2390    1.7380    0.0000 N   0  0
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 O   0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 19  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 19  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03743

> <Synonyms>
1,4-Dideoxy-4-Aza-1-(S)-(9-Deazahypoxanthin-9-Yl)-D-Ribitol

> <Origin>
Drug

> <PreferredName>
1,4-Dideoxy-4-Aza-1-(S)-(9-Deazahypoxanthin-9-Yl)-D-Ribitol

> <Canonical_Smiles>
OCC1NC(C(O)C1O)c2cnc3c(O)nc[nH]c23

> <MMDid>
37860

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
    4.1320   -1.0700    0.0000 O   0  0
    3.7700   -0.3240    0.0000 C   0  0
    4.1360    0.4280    0.0000 O   0  0
    2.9780   -0.5900    0.0000 C   0  0
    2.4170    0.0040    0.0000 C   0  0
    1.8050   -0.5580    0.0000 N   0  0
    2.3760   -1.1670    0.0000 C   0  0
    0.9760   -0.3830    0.0000 C   0  0
    0.6750   -1.1540    0.0000 O   0  0
    0.3220    0.1460    0.0000 C   0  0
    0.2530    0.9750    0.0000 C   0  0
    1.0820    0.9210    0.0000 C   0  0
    1.7720    0.6620    0.0000 C   0  0
    2.4490    1.1790    0.0000 C   0  0
    2.3470    1.9940    0.0000 C   0  0
    1.6180    2.3030    0.0000 C   0  0
    0.9510    1.7820    0.0000 C   0  0
   -0.4760    0.3960    0.0000 N   0  0
   -0.7940   -0.3450    0.0000 C   0  0
   -0.5640   -1.1250    0.0000 O   0  0
   -1.6010   -0.3250    0.0000 C   0  0
   -2.0810    0.3420    0.0000 N   0  0
   -2.8650    0.0880    0.0000 C   0  0
   -3.5760    0.5010    0.0000 C   0  0
   -4.2900    0.0890    0.0000 C   0  0
   -4.2890   -0.7380    0.0000 C   0  0
   -5.0010   -1.1510    0.0000 Cl  0  0
   -3.5760   -1.1510    0.0000 C   0  0
   -2.8650   -0.7380    0.0000 C   0  0
   -2.0810   -0.9920    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 30  2  0
 22 23  1  0
 23 24  1  0
 23 29  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03744

> <Synonyms>
Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate

> <Origin>
Drug

> <PreferredName>
Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate

> <Canonical_Smiles>
OC(=O)C1CN(C1)C(=O)C(Cc2ccccc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3

> <MMDid>
37861

> <Molecular_Formula>
C22H20ClN3O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.11423471

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.1790   -1.7530    0.0000 N   0  0
   -0.1790   -0.9280    0.0000 C   0  0
    0.5360   -0.5160    0.0000 C   0  0
    0.5360    0.3090    0.0000 C   0  0
   -0.1790    0.7220    0.0000 C   0  0
   -0.8930    0.3090    0.0000 C   0  0
   -1.6080    0.7220    0.0000 O   0  0
   -0.8930   -0.5160    0.0000 C   0  0
   -1.6080   -0.9280    0.0000 O   0  0
    1.2500    0.7220    0.0000 C   0  0
    1.2500    1.5470    0.0000 O   0  5
    1.9650    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  2  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  CHG  1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03746

> <Synonyms>
3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate

> <Origin>
Drug

> <PreferredName>
3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate

> <Canonical_Smiles>
NC1C=C(CC(O)C1O)C(=O)[O-]

> <MMDid>
37862

> <Molecular_Formula>
C7H10NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
172.060435

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    2.6100   -0.0880    0.0000 C   0  0
    1.7850   -0.0880    0.0000 C   0  0
    1.3000    0.5790    0.0000 N   0  0
    0.5150    0.3240    0.0000 C   0  0
   -0.1990    0.7370    0.0000 C   0  0
   -0.1990    1.5620    0.0000 O   0  0
   -0.9140    0.3240    0.0000 C   0  0
   -1.6280    0.7370    0.0000 O   0  0
   -0.9140   -0.5010    0.0000 C   0  0
   -1.6280   -0.9130    0.0000 C   0  0
   -2.3430   -0.5010    0.0000 O   0  0
   -0.1990   -0.9130    0.0000 O   0  0
    0.5150   -0.5010    0.0000 C   0  0
    1.3000   -0.7560    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03747

> <Synonyms>
3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol

> <Origin>
Drug

> <PreferredName>
3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol

> <Canonical_Smiles>
CC1=NC2C(O)C(O)C(CO)OC2S1

> <MMDid>
37863

> <Molecular_Formula>
C8H13NO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.05653

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
   -1.5900   -2.4350    0.0000 C   0  0
   -0.8760   -2.0230    0.0000 N   0  0
   -0.8760   -1.1980    0.0000 C   0  0
   -0.1610   -0.7850    0.0000 C   0  0
   -0.1610    0.0400    0.0000 C   0  0
   -0.8760    0.4520    0.0000 C   0  0
   -1.5900    0.0400    0.0000 C   0  0
   -1.5900   -0.7850    0.0000 C   0  0
   -0.8760    1.2770    0.0000 C   0  0
   -0.1610    1.6900    0.0000 C   0  0
   -0.1610    2.5150    0.0000 C   0  0
   -0.8760    2.9270    0.0000 C   0  0
   -0.8760    3.7520    0.0000 C   0  0
   -0.1610    4.1650    0.0000 N   0  0
    0.5530    3.7520    0.0000 C   0  0
    1.2680    4.1650    0.0000 C   0  0
    1.2680    4.9900    0.0000 C   0  0
    0.5530    5.4020    0.0000 C   0  0
   -0.1610    4.9900    0.0000 C   0  0
   -1.5900    2.5150    0.0000 C   0  0
   -1.5900    1.6900    0.0000 C   0  0
   -0.1610   -2.4350    0.0000 C   0  0
    0.5530   -2.0230    0.0000 O   0  0
   -0.1610   -3.2600    0.0000 O   0  0
    0.5530   -3.6730    0.0000 C   0  0
    0.5530   -4.4980    0.0000 C   0  0
    1.2680   -4.9100    0.0000 C   0  0
    1.9820   -4.4980    0.0000 C   0  0
    2.6970   -4.9100    0.0000 Cl  0  0
    1.9820   -3.6730    0.0000 C   0  0
    1.2680   -3.2600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 21  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 20  2  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03748

> <Synonyms>
Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

> <Origin>
Drug

> <PreferredName>
Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

> <Canonical_Smiles>
CN(C1CCC(CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4

> <MMDid>
37864

> <Molecular_Formula>
C26H33ClN2O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.22305571

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    2.0350   -2.0420    0.0000 C   0  0
    1.2280   -2.2130    0.0000 C   0  0
    0.6760   -1.6000    0.0000 C   0  0
    0.9310   -0.8160    0.0000 C   0  0
    0.3790   -0.2020    0.0000 C   0  0
   -0.4280   -0.3740    0.0000 C   0  0
   -0.9800    0.2390    0.0000 O   0  0
   -0.6830   -1.1590    0.0000 C   0  0
   -0.1310   -1.7720    0.0000 C   0  0
   -0.3860   -2.5560    0.0000 O   0  0
    0.6340    0.5820    0.0000 C   0  0
    1.4180    0.8370    0.0000 N   0  0
    1.4180    1.6620    0.0000 N   0  0
    0.6340    1.9170    0.0000 C   0  0
    0.1490    1.2500    0.0000 C   0  0
   -0.6760    1.2500    0.0000 C   0  0
   -1.1610    1.9170    0.0000 C   0  0
   -1.9460    1.6620    0.0000 N   0  0
   -1.9460    0.8370    0.0000 C   0  0
   -1.1610    0.5820    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03749

> <Synonyms>
4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole

> <Origin>
Drug

> <PreferredName>
4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole

> <Canonical_Smiles>
CCc1cc(c(O)cc1O)c2n[nH]cc2c3cnc[nH]3

> <MMDid>
37865

> <Molecular_Formula>
C14H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.111676

$$$$

  SciTegic01210911002D

 19 20  0  0  1  0            999 V2000
    0.6960   -2.6960    0.0000 C   0  0
    0.9500   -1.9110    0.0000 C   0  0
    1.7570   -1.7400    0.0000 C   0  0
    2.0120   -0.9550    0.0000 O   0  0
    2.3090   -2.3530    0.0000 O   0  0
    0.3980   -1.2980    0.0000 C   0  0
    0.6530   -0.5140    0.0000 C   0  0
    0.1010    0.0990    0.0000 C   0  0
   -0.7060   -0.0720    0.0000 C   0  0
   -0.9610   -0.8570    0.0000 C   0  0
   -0.4090   -1.4700    0.0000 C   0  0
   -1.2580    0.5410    0.0000 C   0  0
   -2.0650    0.3700    0.0000 O   0  0
   -1.0030    1.3260    0.0000 C   0  0
   -0.2180    1.5810    0.0000 S   0  0
   -0.2180    2.4060    0.0000 C   0  0
    0.4490    2.8900    0.0000 I   0  0
   -1.0030    2.6600    0.0000 C   0  0
   -1.4880    1.9930    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03752

> <Synonyms>
P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

> <Origin>
Drug

> <PreferredName>
P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(cc1)C(=O)c2ccc(I)s2

> <MMDid>
37866

> <Molecular_Formula>
C14H11IO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.947359

$$$$

  SciTegic01210911002D

 19 20  0  0  1  0            999 V2000
    1.3160   -3.4090    0.0000 C   0  0
    0.6020   -2.9960    0.0000 O   0  0
    0.6020   -2.1710    0.0000 C   0  0
    1.3160   -1.7590    0.0000 O   0  0
   -0.1130   -1.7590    0.0000 C   0  0
   -0.8270   -2.1710    0.0000 C   0  0
   -0.1130   -0.9340    0.0000 C   0  0
    0.6020   -0.5210    0.0000 C   0  0
    0.6020    0.3040    0.0000 C   0  0
   -0.1130    0.7160    0.0000 C   0  0
   -0.8270    0.3040    0.0000 C   0  0
   -1.5420    0.7160    0.0000 F   0  0
   -0.8270   -0.5210    0.0000 C   0  0
   -0.1130    1.5410    0.0000 C   0  0
    0.6020    1.9540    0.0000 C   0  0
    0.6020    2.7790    0.0000 C   0  0
   -0.1130    3.1910    0.0000 C   0  0
   -0.8270    2.7790    0.0000 C   0  0
   -0.8270    1.9540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03753

> <Synonyms>
Flurbiprofen Methyl Ester

> <Origin>
Drug

> <PreferredName>
Flurbiprofen Methyl Ester

> <Canonical_Smiles>
COC(=O)C(C)c1ccc(c(F)c1)c2ccccc2

> <MMDid>
37867

> <Molecular_Formula>
C16H15FO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.1056082

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.4120   -0.8930    0.0000 N   0  3
    0.0000   -0.1790    0.0000 C   0  0
   -0.7140   -0.5910    0.0000 C   0  0
   -1.4290   -0.1790    0.0000 O   0  0
    0.7140    0.2340    0.0000 C   0  0
    1.4290   -0.1790    0.0000 O   0  0
   -0.4120    0.5360    0.0000 C   0  0
    0.0000    1.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  2  7  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03754

> <Synonyms>
Tris(Hydroxymethyl)Aminomethane

> <Origin>
Drug

> <PreferredName>
Tris(Hydroxymethyl)Aminomethane

> <Canonical_Smiles>
[NH3+]C(CO)(CO)CO

> <MMDid>
37868

> <Molecular_Formula>
C4H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
122.082268

$$$$

  SciTegic01210911002D

 35 37  0  0  1  0            999 V2000
    0.1220   -4.3600    0.0000 N   0  0
    0.1220   -3.5350    0.0000 C   0  0
    0.8360   -3.1230    0.0000 N   0  0
    0.8360   -2.2980    0.0000 C   0  0
    0.1220   -1.8850    0.0000 N   0  0
   -0.5920   -2.2980    0.0000 C   0  0
   -1.3770   -2.0430    0.0000 N   0  0
   -1.8620   -2.7100    0.0000 C   0  0
   -1.3770   -3.3780    0.0000 N   0  0
   -0.5920   -3.1230    0.0000 C   0  0
   -1.6320   -1.2580    0.0000 C   0  0
   -1.1470   -0.5910    0.0000 O   0  0
   -1.6320    0.0770    0.0000 C   0  0
   -1.3770    0.8620    0.0000 C   0  0
   -0.5700    1.0330    0.0000 O   0  0
   -0.3150    1.8180    0.0000 P   0  0
   -1.1000    2.0730    0.0000 O   0  0
    0.4700    1.5630    0.0000 O   0  0
   -0.0600    2.6020    0.0000 O   0  0
    0.7470    2.7740    0.0000 P   0  0
    0.5750    3.5810    0.0000 O   0  0
    0.9180    1.9670    0.0000 O   0  0
    1.5540    2.9450    0.0000 C   0  0
    2.1060    2.3320    0.0000 P   0  0
    2.7190    2.8840    0.0000 O   0  0
    1.4930    1.7800    0.0000 O   0  0
    2.6580    1.7190    0.0000 O   0  0
    2.4030    0.9340    0.0000 P   0  0
    3.1880    0.6800    0.0000 O   0  0
    1.6180    1.1890    0.0000 O   0  0
    2.1480    0.1500    0.0000 O   0  0
   -2.4170   -0.1780    0.0000 C   0  0
   -3.0840    0.3070    0.0000 O   0  0
   -2.4170   -1.0030    0.0000 C   0  0
   -3.0840   -1.4880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 34  1  0
 12 13  1  0
 13 14  1  0
 13 32  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03755

> <Synonyms>
Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
37869

> <Molecular_Formula>
C11H19N5O15P4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.982818

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    8.1570    0.2410    0.0000 C   0  0
    7.4420   -0.1720    0.0000 C   0  0
    6.7280    0.2410    0.0000 C   0  0
    6.0140   -0.1720    0.0000 C   0  0
    5.2990    0.2410    0.0000 C   0  0
    4.5840   -0.1720    0.0000 C   0  0
    3.8700    0.2410    0.0000 C   0  0
    3.1560   -0.1720    0.0000 C   0  0
    2.4410    0.2410    0.0000 C   0  0
    1.7270   -0.1720    0.0000 C   0  0
    1.0120    0.2410    0.0000 C   0  0
    0.2980   -0.1720    0.0000 C   0  0
   -0.4170    0.2410    0.0000 C   0  0
   -1.1310   -0.1720    0.0000 C   0  0
   -1.8460    0.2410    0.0000 C   0  0
   -2.5600   -0.1720    0.0000 C   0  0
   -3.2750    0.2410    0.0000 C   0  0
   -3.9890   -0.1720    0.0000 C   0  0
   -4.7040    0.2410    0.0000 C   0  0
   -5.4180   -0.1720    0.0000 C   0  0
   -6.1320    0.2410    0.0000 C   0  0
   -6.8470   -0.1720    0.0000 C   0  0
   -6.8470   -0.9970    0.0000 O   0  0
   -7.5620    0.2410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03756

> <Synonyms>
Docosa-4,7,10,13,16,19-Hexaenoic Acid

> <Origin>
Drug

> <PreferredName>
Docosa-4,7,10,13,16,19-Hexaenoic Acid

> <Canonical_Smiles>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)O

> <MMDid>
37870

> <Molecular_Formula>
C22H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.24023

$$$$

  SciTegic01210911002D

 18 17  0  0  1  0            999 V2000
    2.3400    0.8830    0.0000 C   0  0
    2.2450    0.0640    0.0000 C   0  0
    1.4880   -0.2640    0.0000 N   0  0
    0.8250    0.2280    0.0000 C   0  0
    0.9200    1.0470    0.0000 O   0  0
    0.0680   -0.1000    0.0000 C   0  0
   -0.0260   -0.9200    0.0000 C   0  0
   -0.5940    0.3920    0.0000 N   0  0
   -1.3510    0.0640    0.0000 C   0  0
   -1.4460   -0.7560    0.0000 O   0  0
   -2.0140    0.5560    0.0000 O   0  0
   -2.7710    0.2280    0.0000 C   0  0
   -2.4430   -0.5290    0.0000 C   0  0
   -3.0980    0.9850    0.0000 C   0  0
   -3.5280   -0.1000    0.0000 C   0  0
    2.9070   -0.4280    0.0000 C   0  0
    2.8130   -1.2480    0.0000 N   0  0
    3.6640   -0.1000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03757

> <Synonyms>
(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine

> <Origin>
Drug

> <PreferredName>
(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine

> <Canonical_Smiles>
CC(NC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N

> <MMDid>
37871

> <Molecular_Formula>
C11H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.153207

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
   -1.8940    1.9670    0.0000 C   0  0
   -1.5810    1.2020    0.0000 C   0  0
   -2.2170    0.6870    0.0000 C   0  0
   -2.5700   -0.0520    0.0000 C   0  0
   -3.2850   -0.4620    0.0000 O   0  0
   -2.5700   -0.8760    0.0000 C   0  0
   -2.2110   -1.6210    0.0000 C   0  0
   -1.5630   -2.1360    0.0000 C   0  0
   -0.7560   -2.3170    0.0000 C   0  0
    0.0470   -2.1310    0.0000 C   0  0
    0.6880   -1.6170    0.0000 C   0  0
    1.3770   -2.0700    0.0000 O   0  0
    1.0400   -0.8790    0.0000 C   0  0
    1.0520   -0.0500    0.0000 C   0  0
    1.8900   -0.1320    0.0000 C   0  0
    2.3400   -0.8190    0.0000 Cl  0  0
    2.3740    0.5280    0.0000 C   0  0
    3.1980    0.5770    0.0000 O   0  0
    2.0500    1.2730    0.0000 C   0  0
    1.2290    1.3740    0.0000 C   0  0
    1.3150    2.2140    0.0000 O   0  0
    0.7100    0.6940    0.0000 C   0  0
    0.0300    1.2110    0.0000 C   0  0
    0.0920    2.0470    0.0000 O   0  0
   -0.7860    1.3870    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03758

> <Synonyms>
Radicicol

> <Origin>
Drug

> <PreferredName>
Radicicol

> <Canonical_Smiles>
CC1CC2OC2\C=C/C=C\C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1

> <MMDid>
37872

> <Molecular_Formula>
C18H17ClO6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.07136771

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    2.3020    0.4120    0.0000 O   0  5
    1.5880    0.8250    0.0000 N   0  3
    1.5880    1.6500    0.0000 O   0  0
    0.8730    0.4120    0.0000 C   0  0
    0.1590    0.8250    0.0000 C   0  0
   -0.5560    0.4120    0.0000 C   0  0
   -1.2700    0.8250    0.0000 N   0  0
   -1.9850    0.4120    0.0000 C   0  0
   -2.6990    0.8250    0.0000 O   0  0
   -1.9850   -0.4120    0.0000 C   0  0
   -2.6990   -0.8250    0.0000 O   0  0
   -1.2700   -0.8250    0.0000 N   0  0
   -0.5560   -0.4120    0.0000 C   0  0
    0.1590   -0.8250    0.0000 C   0  0
    0.8730   -0.4120    0.0000 C   0  0
    1.5880   -0.8250    0.0000 N   0  3
    2.3020   -0.4120    0.0000 O   0  5
    1.5880   -1.6500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 15  1  0
  5  6  1  0
  6  7  2  0
  6 13  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  CHG  4   1  -1   2   1  16   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03759

> <Synonyms>
Dnqx

> <Origin>
Drug

> <PreferredName>
Dnqx

> <Canonical_Smiles>
[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+](=O)[O-]

> <MMDid>
37873

> <Molecular_Formula>
C8H2N4O6

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.997436

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    1.6970   -3.7120    0.0000 S   0  0
    1.6970   -2.8880    0.0000 C   0  0
    0.9820   -2.4750    0.0000 C   0  0
    0.9820   -1.6500    0.0000 N   0  0
    0.2680   -1.2380    0.0000 C   0  0
   -0.4460   -1.6500    0.0000 O   0  0
    0.2680   -0.4120    0.0000 C   0  0
   -0.4460    0.0000    0.0000 O   0  0
   -0.4460    0.8250    0.0000 C   0  0
    0.2680    1.2380    0.0000 C   0  0
    0.2680    2.0620    0.0000 C   0  0
   -0.4460    2.4750    0.0000 C   0  0
   -0.4460    3.3000    0.0000 Cl  0  0
   -1.1610    2.0620    0.0000 C   0  0
   -1.1610    1.2380    0.0000 C   0  0
   -1.8760    0.8250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03762

> <Synonyms>
Dica

> <Origin>
Drug

> <PreferredName>
Dica

> <Canonical_Smiles>
SCCNC(=O)COc1ccc(Cl)cc1Cl

> <MMDid>
37874

> <Molecular_Formula>
C10H11Cl2NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.98875542

$$$$

  SciTegic01210911002D

 17 18  0  0  1  0            999 V2000
    0.7420   -2.4460    0.0000 C   0  0
    0.1900   -1.8330    0.0000 N   0  0
    0.4450   -1.0480    0.0000 C   0  0
   -0.1070   -0.4350    0.0000 C   0  0
    0.1480    0.3490    0.0000 C   0  0
    0.9330    0.6040    0.0000 C   0  0
    0.9330    1.4290    0.0000 C   0  0
    1.6000    1.9140    0.0000 O   0  0
    0.1480    1.6840    0.0000 C   0  0
   -0.1070    2.4690    0.0000 C   0  0
    0.4450    3.0820    0.0000 O   0  0
   -0.3370    1.0170    0.0000 O   0  0
   -0.9140   -0.6070    0.0000 C   0  0
   -1.4660    0.0060    0.0000 O   0  0
   -1.1690   -1.3920    0.0000 N   0  0
   -0.6170   -2.0050    0.0000 C   0  0
   -0.8720   -2.7890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 16  1  0
  3  4  2  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03763

> <Synonyms>
5-Methyl-2'-Deoxypseudouridine

> <Origin>
Drug

> <PreferredName>
5-Methyl-2'-Deoxypseudouridine

> <Canonical_Smiles>
CN1C=C(C2CC(O)C(CO)O2)C(=O)NC1=O

> <MMDid>
37875

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.4550   -1.7620    0.0000 C   0  0
   -0.2600   -1.3500    0.0000 O   0  0
   -0.2600   -0.5250    0.0000 C   0  0
    0.4550   -0.1120    0.0000 C   0  0
    0.4550    0.7120    0.0000 C   0  0
    1.1690    1.1250    0.0000 O   0  0
    1.8840    0.7120    0.0000 O   0  0
   -0.2600    1.1250    0.0000 C   0  0
   -0.9740    0.7120    0.0000 C   0  0
   -0.9740   -0.1120    0.0000 C   0  0
   -1.6890   -0.5250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03764

> <Synonyms>
4-Hydroperoxy-2-Methoxy-Phenol

> <Origin>
Drug

> <PreferredName>
4-Hydroperoxy-2-Methoxy-Phenol

> <Canonical_Smiles>
COc1cc(OO)ccc1O

> <MMDid>
37876

> <Molecular_Formula>
C7H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
156.04226

$$$$

  SciTegic01210911002D

 29 30  0  0  1  0            999 V2000
   -2.2630    1.5500    0.0000 C   0  0
   -2.2630    0.7250    0.0000 C   0  0
   -2.9770    0.3130    0.0000 C   0  0
   -1.5480    0.3130    0.0000 C   0  0
   -0.8340    0.7250    0.0000 C   0  0
   -0.8340    1.5500    0.0000 N   0  0
   -1.5480    1.9630    0.0000 C   0  0
   -2.3730    1.9630    0.0000 O   0  0
   -1.5480    2.7880    0.0000 N   0  0
   -0.8340    3.2000    0.0000 C   0  0
   -0.8340    4.0250    0.0000 C   0  0
   -1.5480    4.4380    0.0000 O   0  0
   -2.2630    4.0250    0.0000 C   0  0
   -2.2630    3.2000    0.0000 C   0  0
   -0.1190    0.3130    0.0000 C   0  0
    0.5950    0.7250    0.0000 O   0  0
   -0.1190   -0.5120    0.0000 N   0  0
    0.5950   -0.9250    0.0000 C   0  0
    0.5950   -1.7500    0.0000 C   0  0
    1.3100   -2.1620    0.0000 O   0  0
    1.3100   -2.9870    0.0000 C   0  0
    2.0240   -3.4000    0.0000 C   0  0
    2.0240   -4.2250    0.0000 C   0  0
    2.7380   -4.6370    0.0000 C   0  0
    3.4530   -4.2250    0.0000 C   0  0
    3.4530   -3.4000    0.0000 C   0  0
    2.7380   -2.9870    0.0000 C   0  0
    1.3100   -0.5120    0.0000 C   0  0
    2.0240   -0.1000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 28  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03767

> <Synonyms>
Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide

> <Origin>
Drug

> <PreferredName>
Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(COCc2ccccc2)C#N

> <MMDid>
37877

> <Molecular_Formula>
C21H30N4O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.226706

$$$$

  SciTegic01210911002D

 40 42  0  0  1  0            999 V2000
    7.6320   -2.6850    0.0000 S   0  0
    5.0340   -1.1850    0.0000 O   0  0
    8.1320   -1.8190    0.0000 O   0  0
    7.1320   -3.5510    0.0000 O   0  0
    3.5820   -0.0640    0.0000 O   0  0
    6.7440    4.6980    0.0000 O   0  0
    2.6000    3.9490    0.0000 O   0  0
    6.7660   -2.1850    0.0000 N   0  0
    5.0560    0.8020    0.0000 N   0  0
    4.0810    2.7930    0.0000 N   0  0
    5.9000    0.3150    0.0000 C   0  0  2  0  0  0
    5.9000   -0.6850    0.0000 C   0  0  1  0  0  0
    6.7660   -1.1850    0.0000 C   0  0
    6.7440    0.8020    0.0000 C   0  0
    5.9000   -2.6850    0.0000 C   0  0
    5.9000   -3.6850    0.0000 C   0  0
    3.5950    1.6450    0.0000 C   0  0  1  0  0  0
    5.0340   -4.1850    0.0000 C   0  0
    2.6030    1.5220    0.0000 C   0  0
    4.0820    0.8020    0.0000 C   0  0
    6.7440    1.7760    0.0000 C   0  0
    8.4980   -3.1850    0.0000 C   0  0
    5.0340   -5.1850    0.0000 C   0  0
    4.1680   -3.6850    0.0000 C   0  0
    2.2130    0.6020    0.0000 C   0  0
    2.0000    2.3200    0.0000 C   0  0
    7.5870    2.2630    0.0000 C   0  0
    5.9000    2.2630    0.0000 C   0  0
    3.5950    3.8550    0.0000 C   0  0
    4.0820    4.6980    0.0000 C   0  0
    9.3640   -2.6850    0.0000 C   0  0
    8.4980   -4.1850    0.0000 C   0  0
    7.5870    3.2370    0.0000 C   0  0
    5.9000    3.2370    0.0000 C   0  0
    6.7440    3.7240    0.0000 C   0  0
    5.0560    4.6980    0.0000 C   0  0
    5.9000    5.1850    0.0000 C   0  0
   10.2300   -3.1850    0.0000 C   0  0
    9.3640   -4.6850    0.0000 C   0  0
   10.2300   -4.1850    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 22  1  0
 12  2  1  1
  5 20  2  0
  6 35  1  0
  6 37  1  0
  7 29  2  0
  8 13  1  0
  8 15  1  0
 11  9  1  1
  9 20  1  0
 10 17  1  0
 10 29  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 21  1  0
 15 16  1  0
 16 18  1  0
 17 19  1  6
 17 20  1  0
 18 23  1  0
 18 24  1  0
 19 25  1  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 22 31  2  0
 22 32  1  0
 27 33  1  0
 28 34  2  0
 29 30  1  0
 30 36  1  0
 31 38  1  0
 32 39  2  0
 33 35  2  0
 34 35  1  0
 36 37  1  0
 38 40  2  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03768

> <Synonyms>
N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3

> <Origin>
Drug

> <PreferredName>
N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3

> <Canonical_Smiles>
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c3ccccc3

> <MMDid>
37878

> <Molecular_Formula>
C30H43N3O6S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.287258

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    0.7900   -2.7960    0.0000 N   0  0
    0.7900   -1.9710    0.0000 C   0  0
    1.5040   -1.5590    0.0000 N   0  0
    1.5040   -0.7340    0.0000 C   0  0
    0.7900   -0.3210    0.0000 N   0  0
    0.0750   -0.7340    0.0000 C   0  0
   -0.7090   -0.4790    0.0000 N   0  0
   -0.9640    0.3060    0.0000 C   0  0
   -0.4120    0.9190    0.0000 C   0  0
    0.3950    0.7470    0.0000 O   0  0
   -0.6670    1.7040    0.0000 C   0  0
   -1.4740    1.8750    0.0000 O   0  0
   -0.1150    2.3170    0.0000 C   0  0
    0.6920    2.1450    0.0000 O   0  0
   -0.3700    3.1010    0.0000 O   0  0
   -1.1940   -1.1460    0.0000 C   0  0
   -0.7090   -1.8140    0.0000 N   0  0
    0.0750   -1.5590    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 18  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03769

> <Synonyms>
D-Eritadenine

> <Origin>
Drug

> <PreferredName>
D-Eritadenine

> <Canonical_Smiles>
Nc1ncnc2c1ncn2CC(O)C(O)C(=O)O

> <MMDid>
37879

> <Molecular_Formula>
C9H11N5O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.081105

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
   -0.1250   -0.8640    0.0000 N   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 N   0  0
    0.3430    0.4860    0.0000 N   0  0
    1.1230    0.2160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03770

> <Synonyms>
N-Hydroxyguanidine

> <Origin>
Drug

> <PreferredName>
N-Hydroxyguanidine

> <Canonical_Smiles>
NC(=N)NO

> <MMDid>
37880

> <Molecular_Formula>
CH5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
75.043262

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
   13.7150    3.1130    0.0000 Br  0  0
   12.4720   -2.2980    0.0000 O   0  0
    8.9280   -2.4930    0.0000 O   0  0
    4.5980   -1.9930    0.0000 N   0  0
   11.5260   -0.9930    0.0000 C   0  0
   12.4720   -0.6890    0.0000 C   0  0
   11.5260   -1.9930    0.0000 C   0  0
   12.7830    0.2620    0.0000 C   0  0
   10.6600   -0.4930    0.0000 C   0  0
   10.6600   -2.4930    0.0000 C   0  0
    9.7940   -1.9930    0.0000 C   0  0
   13.0560   -1.4930    0.0000 C   0  0
    9.7940   -0.9930    0.0000 C   0  0
    5.4640   -2.4930    0.0000 C   0  0
    3.7320   -2.4930    0.0000 C   0  0
   12.1150    1.0060    0.0000 C   0  0
   13.7620    0.4680    0.0000 C   0  0
    8.0620   -1.9930    0.0000 C   0  0
    6.3300   -1.9930    0.0000 C   0  0
    7.1960   -2.4930    0.0000 C   0  0
    4.5980   -0.9930    0.0000 C   0  0
   12.4260    1.9570    0.0000 C   0  0
   14.0720    1.4190    0.0000 C   0  0
   13.4040    2.1630    0.0000 C   0  0
    2.8660   -1.9930    0.0000 C   0  0
    2.0000   -2.4930    0.0000 C   0  0
  1 24  1  0
  2  7  1  0
  2 12  1  0
  3 11  1  0
  3 18  1  0
  4 14  1  0
  4 15  1  0
  4 21  1  0
  5  6  1  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  6 12  2  0
  7 10  1  0
  8 16  2  0
  8 17  1  0
  9 13  2  0
 10 11  2  0
 11 13  1  0
 14 19  1  0
 15 25  1  0
 16 22  1  0
 17 23  2  0
 18 20  1  0
 19 20  2  0
 22 24  2  0
 23 24  1  0
 25 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03771

> <Synonyms>
Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine

> <Origin>
Drug

> <PreferredName>
Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine

> <Canonical_Smiles>
CN(CC=C)C\C=C\COc1ccc2c(coc2c1)c3ccc(Br)cc3

> <MMDid>
37881

> <Molecular_Formula>
C22H22BrNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.0833916

$$$$

  SciTegic01210911002D

 17 17  0  0  1  0            999 V2000
    1.5130   -4.0770    0.0000 C   0  0
    1.5130   -3.2520    0.0000 C   0  0
    0.7980   -2.8390    0.0000 C   0  0
    0.7980   -2.0140    0.0000 C   0  0
    0.0840   -1.6020    0.0000 C   0  0
    0.0840   -0.7760    0.0000 C   0  0
   -0.6300   -0.3640    0.0000 O   0  0
   -0.6300    0.4610    0.0000 C   0  0
    0.0840    0.8740    0.0000 O   0  0
    0.0840    1.6980    0.0000 C   0  0
    0.7980    2.1110    0.0000 C   0  0
    1.5130    1.6980    0.0000 O   0  0
   -0.6300    2.1110    0.0000 C   0  0
   -0.6300    2.9360    0.0000 O   0  0
   -1.3450    1.6980    0.0000 C   0  0
   -1.3450    0.8740    0.0000 C   0  0
   -2.0590    0.4610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03772

> <Synonyms>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol

> <Origin>
Drug

> <PreferredName>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol

> <Canonical_Smiles>
CCCCCCOC1OC(CO)C(O)CC1O

> <MMDid>
37882

> <Molecular_Formula>
C12H24O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.162375

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
   -0.4760   -1.0080    0.0000 N   0  3
   -0.4760   -0.1830    0.0000 C   0  0
    0.2380    0.2290    0.0000 C   0  0
    0.9530   -0.1830    0.0000 C   0  0
    1.6670    0.2290    0.0000 C   0  0
    2.3820   -0.1830    0.0000 O   0  0
   -1.1910    0.2290    0.0000 C   0  0
   -1.1910    1.0540    0.0000 O   0  0
   -1.9050   -0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  1  0
  7  9  2  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03774

> <Synonyms>
Glutamyl Group

> <Origin>
Drug

> <PreferredName>
Glutamyl Group

> <Canonical_Smiles>
[NH3+]C(CCC=O)C(=O)O

> <MMDid>
37883

> <Molecular_Formula>
C5H10NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
132.066618

$$$$

  SciTegic01210911002D

 17 18  0  0  1  0            999 V2000
   -0.8930   -2.6470    0.0000 O   0  0
   -1.4450   -2.0340    0.0000 C   0  0
   -1.1900   -1.2490    0.0000 C   0  0
   -0.4050   -0.9940    0.0000 O   0  0
   -0.4050   -0.1700    0.0000 C   0  0
   -1.1900    0.0860    0.0000 C   0  0
   -1.6750   -0.5820    0.0000 C   0  0
   -2.5000   -0.5820    0.0000 O   0  0
    0.2620    0.3150    0.0000 N   0  0
    1.0160   -0.0200    0.0000 C   0  0
    1.6830    0.4650    0.0000 C   0  0
    2.4370    0.1290    0.0000 I   0  0
    1.5970    1.2850    0.0000 C   0  0
    2.2650    1.7700    0.0000 O   0  0
    0.8430    1.6210    0.0000 N   0  0
    0.1760    1.1360    0.0000 C   0  0
   -0.5780    1.4720    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 16  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03778

> <Synonyms>
5-Iododeoxyuridine

> <Origin>
Drug

> <PreferredName>
5-Iododeoxyuridine

> <Canonical_Smiles>
OCC1OC(CC1O)N2C=C(I)C(=O)NC2=O

> <MMDid>
37884

> <Molecular_Formula>
C9H11IN2O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.971266

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    1.9050    0.8940    0.0000 N   0  0
    1.1910    0.4810    0.0000 C   0  0
    0.4760    0.8940    0.0000 N   0  0
   -0.2380    0.4810    0.0000 C   0  0
   -0.9530    0.8940    0.0000 C   0  0
   -1.6670    0.4810    0.0000 C   0  0
   -1.6670   -0.3440    0.0000 C   0  0
   -0.9530   -0.7560    0.0000 C   0  0
   -0.2380   -0.3440    0.0000 C   0  0
    0.4760   -0.7560    0.0000 C   0  0
    0.4760   -1.5810    0.0000 O   0  0
    1.1910   -0.3440    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03780

> <Synonyms>
2-Aminoquinazolin-4(3h)-One

> <Origin>
Drug

> <PreferredName>
2-Aminoquinazolin-4(3h)-One

> <Canonical_Smiles>
NC1=Nc2ccccc2C(=O)N1

> <MMDid>
37885

> <Molecular_Formula>
C8H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.058912

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
    0.6800   -2.0430    0.0000 C   0  0
   -0.0340   -2.4550    0.0000 C   0  0
   -0.7480   -2.0430    0.0000 O   0  0
   -0.7480   -1.2180    0.0000 C   0  0
   -0.0340   -0.8050    0.0000 C   0  0
   -0.0340    0.0200    0.0000 C   0  0
   -0.7480    0.4320    0.0000 C   0  0
   -0.7480    1.2570    0.0000 O   0  0
   -0.0340    1.6700    0.0000 C   0  0
    0.6800    1.2570    0.0000 C   0  0
    1.3950    1.6700    0.0000 C   0  0
    1.3950    2.4950    0.0000 C   0  0
    2.1090    2.9070    0.0000 Cl  0  0
    0.6800    2.9070    0.0000 C   0  0
   -0.0340    2.4950    0.0000 C   0  0
   -0.7480    2.9070    0.0000 Cl  0  0
   -1.4630    0.0200    0.0000 C   0  0
   -1.4630   -0.8050    0.0000 C   0  0
   -0.0340   -3.2800    0.0000 C   0  0
   -0.7480   -3.6930    0.0000 O   0  0
    0.6800   -3.6930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4 18  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 17  2  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03781

> <Synonyms>
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid

> <Origin>
Drug

> <PreferredName>
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid

> <Canonical_Smiles>
CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O

> <MMDid>
37886

> <Molecular_Formula>
C15H12Cl2O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.01126542

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.6500   -3.8080    0.0000 N   0  0
   -0.0650   -4.2200    0.0000 C   0  0
   -0.0650   -5.0450    0.0000 N   0  0
   -0.7790   -3.8080    0.0000 N   0  0
   -0.7790   -2.9830    0.0000 C   0  0
   -0.0650   -2.5700    0.0000 C   0  0
   -0.0650   -1.7450    0.0000 C   0  0
   -0.7790   -1.3330    0.0000 C   0  0
   -0.7850   -0.5100    0.0000 C   0  0
   -0.0640   -0.1180    0.0000 N   0  0
   -0.1280    0.6990    0.0000 C   0  0
   -0.8150    1.1450    0.0000 O   0  0
    0.6580    0.9630    0.0000 N   0  0
    0.6610    1.8590    0.0000 C   0  0
    1.3860    2.2260    0.0000 C   0  0
    1.2830    3.1250    0.0000 C   0  0
    0.5230    3.6520    0.0000 C   0  0
   -0.1400    3.2560    0.0000 C   0  0
    0.7690    3.2980    0.0000 C   0  0
    0.1330    2.9410    0.0000 C   0  0
    0.4360    2.3360    0.0000 C   0  0
    1.1770    2.6540    0.0000 C   0  0
   -0.1620    2.3020    0.0000 C   0  0
   -1.4940   -1.7450    0.0000 C   0  0
   -1.4940   -2.5700    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 25  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 24  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 22  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03782

> <Synonyms>
N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea

> <Origin>
Drug

> <PreferredName>
N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea

> <Canonical_Smiles>
NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1

> <MMDid>
37887

> <Molecular_Formula>
C19H27N5O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.22156

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    6.7160    0.2480    0.0000 C   0  0
    6.0020   -0.1650    0.0000 C   0  0
    5.2870    0.2480    0.0000 C   0  0
    4.5730   -0.1650    0.0000 C   0  0
    3.8580    0.2480    0.0000 C   0  0
    3.1440   -0.1650    0.0000 C   0  0
    2.4290    0.2480    0.0000 C   0  0
    1.7150   -0.1650    0.0000 C   0  0
    1.0000    0.2480    0.0000 C   0  0
    0.2860   -0.1650    0.0000 C   0  0
   -0.4290    0.2480    0.0000 C   0  0
   -1.1430   -0.1650    0.0000 C   0  0
   -1.8580    0.2480    0.0000 C   0  0
   -2.5720   -0.1650    0.0000 C   0  0
   -3.2870    0.2480    0.0000 C   0  0
   -4.0010   -0.1650    0.0000 C   0  0
   -4.7160    0.2480    0.0000 C   0  0
   -5.4300   -0.1650    0.0000 C   0  0
   -5.4300   -0.9900    0.0000 N   0  0
   -6.1440    0.2480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03784

> <Synonyms>
Elaidoylamide

> <Origin>
Drug

> <PreferredName>
Elaidoylamide

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)N

> <MMDid>
37888

> <Molecular_Formula>
C18H35NO

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.271864

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
    2.5010   -2.0490    0.0000 C   0  0
    2.5010   -1.2240    0.0000 C   0  0
    1.7860   -0.8110    0.0000 C   0  0
    1.0720   -1.2240    0.0000 C   0  0
    1.7860    0.0140    0.0000 C   0  0
    2.5010    0.4260    0.0000 O   0  0
    1.0720    0.4260    0.0000 O   0  0
    1.0720    1.2510    0.0000 C   0  0
    1.7860    1.6640    0.0000 C   0  0
    1.7860    2.4890    0.0000 C   0  0
    2.5010    2.9010    0.0000 C   0  0
    1.0720    2.9010    0.0000 C   0  0
    0.3570    2.4890    0.0000 C   0  0
   -0.3570    2.9010    0.0000 C   0  0
   -1.0720    2.4890    0.0000 C   0  0
   -1.0720    1.6640    0.0000 C   0  0
   -1.7860    1.2510    0.0000 C   0  0
   -0.3570    1.2510    0.0000 C   0  0
   -0.3570    0.4260    0.0000 C   0  0
   -1.0720    0.0140    0.0000 C   0  0
   -1.0720   -0.8110    0.0000 C   0  0
   -0.3570   -1.2240    0.0000 O   0  0
   -1.7860   -1.2240    0.0000 C   0  0
   -1.7860   -2.0490    0.0000 C   0  0
   -1.0720   -2.4610    0.0000 O   0  0
   -2.5010   -2.4610    0.0000 C   0  0
   -2.5010   -3.2860    0.0000 C   0  0
   -1.7860   -3.6990    0.0000 O   0  0
   -3.2150   -3.6990    0.0000 O   0  0
    0.3570    1.6640    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 30  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 30  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03785

> <Synonyms>
(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid

> <Origin>
Drug

> <PreferredName>
(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid

> <Canonical_Smiles>
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12

> <MMDid>
37889

> <Molecular_Formula>
C24H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.26684

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    1.7860   -1.7380    0.0000 C   0  0
    1.7860   -0.9130    0.0000 C   0  0
    2.5010   -0.5010    0.0000 C   0  0
    2.5010    0.3240    0.0000 C   0  0
    3.2150    0.7370    0.0000 O   0  0
    3.9300    0.3240    0.0000 C   0  0
    4.6440    0.7370    0.0000 C   0  0
    4.6440    1.5620    0.0000 O   0  0
    5.3580    0.3240    0.0000 O   0  0
    1.7860    0.7370    0.0000 C   0  0
    1.0720    0.3240    0.0000 C   0  0
    0.3570    0.7370    0.0000 C   0  0
    1.0720   -0.5010    0.0000 C   0  0
    0.3570   -0.9130    0.0000 C   0  0
   -0.3570   -0.5010    0.0000 C   0  0
   -0.3570    0.3240    0.0000 C   0  0
   -1.0720    0.7370    0.0000 C   0  0
   -1.7860    0.3240    0.0000 C   0  0
   -2.5010    0.7370    0.0000 O   0  0
   -1.7860   -0.5010    0.0000 C   0  0
   -2.5010   -0.9130    0.0000 C   0  0
   -3.2150   -0.5010    0.0000 C   0  0
   -3.2150    0.3240    0.0000 C   0  0
   -3.9300    0.7370    0.0000 C   0  0
   -4.6440    0.3240    0.0000 C   0  0
   -4.6440   -0.5010    0.0000 C   0  0
   -3.9300   -0.9130    0.0000 C   0  0
   -1.0720   -0.9130    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 28  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 28  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03788

> <Synonyms>
GC-24

> <Origin>
Drug

> <PreferredName>
GC-24

> <Canonical_Smiles>
Cc1cc(OCC(=O)O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2

> <MMDid>
37890

> <Molecular_Formula>
C24H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.16746

$$$$

  SciTegic01210911002D

  7  7  0  0  0  0            999 V2000
   -0.1860   -1.2450    0.0000 C   0  0
    0.0690   -0.4600    0.0000 N   0  0
    0.8530   -0.2050    0.0000 C   0  0
    0.8530    0.6200    0.0000 C   0  0
    0.0690    0.8750    0.0000 N   0  3
   -0.4160    0.2070    0.0000 C   0  0
   -1.2410    0.2070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03789

> <Synonyms>
2,3-Dimethylimidazolium Ion

> <Origin>
Drug

> <PreferredName>
2,3-Dimethylimidazolium Ion

> <Canonical_Smiles>
Cc1[nH+]ccn1C

> <MMDid>
37891

> <Molecular_Formula>
C5H9N2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
97.077122

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
   -2.1400   -0.1230    0.0000 C   0  0
   -1.3610    0.1470    0.0000 S   0  0
   -1.6310    0.9270    0.0000 O   0  0
   -1.0910   -0.6320    0.0000 O   0  0
   -0.5810    0.4170    0.0000 C   0  0
    0.0420   -0.1230    0.0000 C   0  0
    0.8220    0.1470    0.0000 C   0  0
    0.9780    0.9570    0.0000 N   0  0
    1.4460   -0.3930    0.0000 C   0  0
    1.2900   -1.2030    0.0000 O   0  0
    2.2250   -0.1230    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03790

> <Synonyms>
S-Dioxymethionine

> <Origin>
Drug

> <PreferredName>
S-Dioxymethionine

> <Canonical_Smiles>
CS(=O)(=O)CCC(N)C(=O)O

> <MMDid>
37892

> <Molecular_Formula>
C5H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.04088

$$$$

  SciTegic01210911002D

 41 44  0  0  1  0            999 V2000
    4.2290   -3.7190    0.0000 O   0  0
    3.5150   -4.1320    0.0000 C   0  0
    3.5140   -4.9570    0.0000 O   0  0
    2.8000   -3.7210    0.0000 C   0  0
    2.8040   -2.8960    0.0000 C   0  0
    3.5190   -2.4840    0.0000 C   0  0
    3.5190   -1.6600    0.0000 C   0  0
    2.8040   -1.2460    0.0000 C   0  0
    2.0900   -1.6580    0.0000 C   0  0
    1.3560   -1.2880    0.0000 O   0  0
    1.4720   -0.4760    0.0000 C   0  0
    0.9010    0.1190    0.0000 C   0  0
    0.6800    0.9080    0.0000 C   0  0
   -0.0400    1.2880    0.0000 N   0  0
   -0.0580    2.1170    0.0000 C   0  0
   -0.8210    2.4480    0.0000 C   0  0
   -1.5670    2.0890    0.0000 C   0  0
   -2.2660    2.5260    0.0000 C   0  0
   -2.9990    2.1400    0.0000 C   0  0
   -3.0120    1.3060    0.0000 C   0  0
   -2.3040    0.8750    0.0000 C   0  0
   -1.5920    1.2660    0.0000 C   0  0
   -0.7720    3.2910    0.0000 C   0  0
   -0.0590    3.7090    0.0000 C   0  0
   -0.0590    4.5360    0.0000 C   0  0
   -0.7720    4.9470    0.0000 C   0  0
   -1.4860    4.5360    0.0000 C   0  0
   -1.4860    3.7090    0.0000 C   0  0
   -0.8280    1.0760    0.0000 C   0  0
   -0.7450    0.2090    0.0000 C   0  0
   -0.0870   -0.2490    0.0000 C   0  0
   -0.1410   -1.0970    0.0000 C   0  0
   -0.8070   -1.4520    0.0000 C   0  0
   -1.5100   -0.9990    0.0000 C   0  0
   -1.5230   -0.1350    0.0000 C   0  0
   -2.3720   -0.2240    0.0000 Cl  0  0
   -1.9070   -1.7430    0.0000 C   0  0
   -1.2060   -2.2200    0.0000 F   0  0
   -2.7470   -1.6640    0.0000 F   0  0
   -2.1260   -2.5920    0.0000 F   0  0
    2.0900   -2.4830    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 41  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 41  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 29  1  0
 15 16  1  0
 16 17  1  0
 16 23  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 37  1  0
 35 36  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03791

> <Synonyms>
(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid

> <Origin>
Drug

> <PreferredName>
(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid

> <Canonical_Smiles>
OC(=O)Cc1cccc(OCCCN(CC(C2CCCCC2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1

> <MMDid>
37893

> <Molecular_Formula>
C33H37ClF3NO3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.24140631

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.5580    0.0000 N   0  0
    0.1590   -0.7330    0.0000 C   0  0
    0.8730   -0.3210    0.0000 C   0  0
    0.8730    0.5040    0.0000 N   0  0
    0.1590    0.9170    0.0000 C   0  0
    0.1590    1.7420    0.0000 O   0  0
   -0.5560    0.5040    0.0000 N   0  0
   -0.5560   -0.3210    0.0000 C   0  0
   -1.2700   -0.7330    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03792

> <Synonyms>
5-Amino-1h-Pyrimidine-2,4-Dione

> <Origin>
Drug

> <PreferredName>
5-Amino-1h-Pyrimidine-2,4-Dione

> <Canonical_Smiles>
NC1=CNC(=O)NC1=O

> <MMDid>
37894

> <Molecular_Formula>
C4H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.038177

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
    0.3940    1.0790    0.0000 N   0  0
    0.1650    0.2860    0.0000 C   0  0
    0.7370   -0.3080    0.0000 C   0  0
    0.5080   -1.1010    0.0000 O   0  0
    1.5380   -0.1100    0.0000 O   0  0
   -0.6360    0.0880    0.0000 C   0  0
   -0.4370   -0.7130    0.0000 F   0  0
   -0.8340    0.8890    0.0000 F   0  0
   -1.4360   -0.1100    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03794

> <Synonyms>
Trifluoroalanine

> <Origin>
Drug

> <PreferredName>
Trifluoroalanine

> <Canonical_Smiles>
NC(C(=O)O)C(F)(F)F

> <MMDid>
37895

> <Molecular_Formula>
C3H4F3NO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.0194136

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
    6.5590    1.2220    0.0000 N   0  0
    6.1460    0.5080    0.0000 C   0  0
    5.3210    0.5080    0.0000 C   0  0
    4.9090    1.2220    0.0000 C   0  0
    4.0840    1.2220    0.0000 C   0  0
    3.6710    0.5080    0.0000 C   0  0
    4.0840   -0.2060    0.0000 N   0  3
    4.9090   -0.2060    0.0000 C   0  0
    3.6710   -0.9210    0.0000 C   0  0
    2.8510   -1.0070    0.0000 O   0  0
    2.6790   -1.8140    0.0000 C   0  0
    1.9250   -2.1500    0.0000 C   0  0
    1.2580   -1.6650    0.0000 O   0  0
    0.5040   -2.0000    0.0000 P   0  0
    0.8400   -2.7540    0.0000 O   0  0
    0.1690   -1.2470    0.0000 O   0  5
   -0.2490   -2.3360    0.0000 O   0  0
   -0.9170   -1.8510    0.0000 P   0  0
   -1.4020   -2.5180    0.0000 O   0  0
   -0.4320   -1.1840    0.0000 O   0  0
   -1.5840   -1.3660    0.0000 O   0  0
   -1.4980   -0.5460    0.0000 C   0  0
   -2.1660   -0.0610    0.0000 C   0  0
   -2.1660    0.7640    0.0000 O   0  0
   -2.9500    1.0190    0.0000 C   0  0
   -3.4350    0.3520    0.0000 C   0  0
   -4.2600    0.3520    0.0000 O   0  0
   -2.9500   -0.3160    0.0000 C   0  0
   -3.2050   -1.1000    0.0000 O   0  0
   -3.2050    1.8040    0.0000 N   0  0
   -2.7200    2.4710    0.0000 C   0  0
   -3.2050    3.1390    0.0000 N   0  0
   -3.9900    2.8840    0.0000 C   0  0
   -4.7040    3.2960    0.0000 C   0  0
   -4.7040    4.1210    0.0000 N   0  0
   -5.4190    2.8840    0.0000 N   0  0
   -5.4190    2.0590    0.0000 C   0  0
   -4.7040    1.6460    0.0000 N   0  0
   -3.9900    2.0590    0.0000 C   0  0
    3.3940   -2.2270    0.0000 C   0  0
    3.4800   -3.0470    0.0000 O   0  0
    4.0070   -1.6750    0.0000 C   0  0
    4.8140   -1.8460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 42  1  0
 10 11  1  0
 11 12  1  0
 11 40  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 30 31  1  0
 30 39  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 39  2  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
M  CHG  2   7   1  16  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03797

> <Synonyms>
3-Aminomethyl-Pyridinium-Adenine-Dinucleotide

> <Origin>
Drug

> <PreferredName>
3-Aminomethyl-Pyridinium-Adenine-Dinucleotide

> <Canonical_Smiles>
NCc1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
37896

> <Molecular_Formula>
C21H29N7O13P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
649.129862

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -1.7060   -0.8440    0.0000 N   0  0
   -1.6540   -0.0210    0.0000 C   0  0
   -0.9140    0.3450    0.0000 C   0  0
   -0.2280   -0.1130    0.0000 C   0  0
    0.5120    0.2530    0.0000 C   0  0
    1.1980   -0.2040    0.0000 C   0  0
    1.9380    0.1620    0.0000 N   0  0
    2.6240   -0.2960    0.0000 C   0  0
    2.5720   -1.1190    0.0000 O   0  0
    3.3640    0.0700    0.0000 O   0  0
   -2.3400    0.4360    0.0000 C   0  0
   -2.2870    1.2600    0.0000 O   0  0
   -3.0800    0.0700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03801

> <Synonyms>
Lysine Nz-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
Lysine Nz-Carboxylic Acid

> <Canonical_Smiles>
NC(CCCCNC(=O)O)C(=O)O

> <MMDid>
37897

> <Molecular_Formula>
C7H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.095358

$$$$

  SciTegic01210911002D

 33 38  0  0  1  0            999 V2000
    3.0530   -3.1620    0.0000 O   0  0
    2.3380   -2.7500    0.0000 C   0  0
    2.3380   -1.9250    0.0000 C   0  0
    1.6240   -1.5120    0.0000 C   0  0
    0.9090   -1.9250    0.0000 C   0  0
    0.1950   -1.5120    0.0000 C   0  0
   -0.5200   -1.9250    0.0000 N   0  0
   -0.5200   -2.7500    0.0000 C   0  0
    0.1950   -3.1620    0.0000 C   0  0
    0.9090   -2.7500    0.0000 C   0  0
    1.6240   -3.1620    0.0000 C   0  0
   -1.2340   -1.5120    0.0000 C   0  0
   -1.2340   -0.6880    0.0000 C   0  0
   -1.9490   -0.2750    0.0000 C   0  0
   -2.6630   -0.6880    0.0000 C   0  0
   -2.6630   -1.5120    0.0000 C   0  0
   -1.9490   -1.9250    0.0000 C   0  0
    0.1950   -0.6880    0.0000 C   0  0
    0.9090   -0.2750    0.0000 C   0  0
    0.9090    0.5500    0.0000 C   0  0
    0.1950    0.9620    0.0000 C   0  0
   -0.5200    0.5500    0.0000 C   0  0
   -0.5200   -0.2750    0.0000 C   0  0
    0.1950    1.7880    0.0000 N   0  0
    0.9090    2.2000    0.0000 C   0  0
    0.9090    3.0250    0.0000 C   0  0
    0.1950    3.4380    0.0000 N   0  0
    0.1950    4.2620    0.0000 C   0  0
   -0.5200    4.6750    0.0000 C   0  0
   -1.2340    4.2620    0.0000 C   0  0
   -1.2340    3.4380    0.0000 C   0  0
   -0.5200    3.0250    0.0000 C   0  0
   -0.5200    2.2000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 24  1  0
 22 23  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03802

> <Synonyms>
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

> <Origin>
Drug

> <PreferredName>
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

> <Canonical_Smiles>
Oc1ccc2C(N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCCC6C5

> <MMDid>
37898

> <Molecular_Formula>
C29H33N3O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.262362

$$$$

  SciTegic01210911002D

 56 59  0  0  1  0            999 V2000
   -2.5010   -1.4440    0.0000 C   0  0
   -3.2150   -1.0310    0.0000 C   0  0
   -3.9300   -1.4440    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 N   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -1.7860   -1.0310    0.0000 O   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.0720    1.0310    0.0000 O   0  0
   -1.7860    1.4440    0.0000 C   0  0
   -1.7860    2.2690    0.0000 C   0  0
   -1.0720    2.6810    0.0000 C   0  0
   -1.0720    3.5060    0.0000 C   0  0
   -1.7860    3.9190    0.0000 C   0  0
   -2.5010    3.5060    0.0000 C   0  0
   -2.5010    2.6810    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570   -1.0310    0.0000 O   0  0
    0.3570    0.2060    0.0000 C   0  0
    0.3570    1.0310    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    1.0720   -1.0310    0.0000 O   0  0
    1.7860   -1.4440    0.0000 C   0  0
    1.7860   -2.2690    0.0000 C   0  0
    1.0720   -2.6810    0.0000 C   0  0
    1.0720   -3.5060    0.0000 C   0  0
    1.7860   -3.9190    0.0000 C   0  0
    2.5010   -3.5060    0.0000 C   0  0
    2.5010   -2.6810    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.7860    1.0310    0.0000 O   0  0
    2.5010   -0.2060    0.0000 N   0  0
    3.2150    0.2060    0.0000 C   0  0
    3.2150    1.0310    0.0000 C   0  0
    2.5010    1.4440    0.0000 C   0  0
    3.9300    1.4440    0.0000 C   0  0
    3.9300   -0.2060    0.0000 C   0  0
    3.9300   -1.0310    0.0000 O   0  0
    4.6440    0.2060    0.0000 N   0  0
    5.3580   -0.2060    0.0000 C   0  0
    6.0730    0.2060    0.0000 C   0  0
    6.7880   -0.2060    0.0000 C   0  0
    7.5020    0.2060    0.0000 C   0  0
    7.5020    1.0310    0.0000 C   0  0
    6.7880    1.4440    0.0000 C   0  0
    6.0730    1.0310    0.0000 N   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -3.9300    1.0310    0.0000 O   0  0
   -4.6440   -0.2060    0.0000 N   0  0
   -5.3580    0.2060    0.0000 C   0  0
   -6.0730   -0.2060    0.0000 C   0  0
   -6.7880    0.2060    0.0000 C   0  0
   -7.5020   -0.2060    0.0000 C   0  0
   -7.5020   -1.0310    0.0000 C   0  0
   -6.7880   -1.4440    0.0000 C   0  0
   -6.0730   -1.0310    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 47  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 37  1  0
 34 35  1  0
 34 36  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 46  2  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 56  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03803

> <Synonyms>
Inhibitor Msa367

> <Origin>
Drug

> <PreferredName>
Inhibitor Msa367

> <Canonical_Smiles>
CC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC(C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4

> <MMDid>
37899

> <Molecular_Formula>
C42H52N6O8

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.384664

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
   -1.6560   -2.5390    0.0000 O   0  0
   -2.2080   -1.9260    0.0000 C   0  0
   -1.9530   -1.1410    0.0000 C   0  0
   -1.1690   -0.8860    0.0000 O   0  0
   -1.1690   -0.0610    0.0000 C   0  0
   -1.9530    0.1940    0.0000 C   0  0
   -2.4380   -0.4730    0.0000 C   0  0
   -3.2630   -0.4730    0.0000 O   0  0
   -0.5010    0.4240    0.0000 N   0  0
    0.2520    0.0880    0.0000 C   0  0
    0.9200    0.5730    0.0000 C   0  0
    0.8340    1.3940    0.0000 C   0  0
    1.5010    1.8790    0.0000 O   0  0
    0.0800    1.7290    0.0000 N   0  0
   -0.5870    1.2440    0.0000 C   0  0
   -1.3410    1.5800    0.0000 O   0  0
    1.6740    0.2380    0.0000 C   0  0
    1.8450   -0.5690    0.0000 S   0  0
    2.6660   -0.6550    0.0000 C   0  0
    3.0780   -1.3700    0.0000 Br  0  0
    3.0010    0.0980    0.0000 C   0  0
    2.3880    0.6500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 15  1  0
 10 11  2  0
 11 12  1  0
 11 17  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 17 18  1  0
 17 22  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03804

> <Synonyms>
5-Bromothienyldeoxyuridine

> <Origin>
Drug

> <PreferredName>
5-Bromothienyldeoxyuridine

> <Canonical_Smiles>
OCC1OC(CC1O)N2C=C(C(=O)NC2=O)c3ccc(Br)s3

> <MMDid>
37900

> <Molecular_Formula>
C13H13BrN2O5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.9728566

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
    1.7670   -1.9320    0.0000 C   0  0
    1.0530   -2.3450    0.0000 C   0  0
    1.0530   -3.1700    0.0000 O   0  0
    0.3380   -1.9320    0.0000 C   0  0
   -0.3760   -2.3450    0.0000 C   0  0
   -1.0900   -2.7570    0.0000 N   0  0
    0.3380   -1.1070    0.0000 C   0  0
    1.0530   -0.6950    0.0000 O   0  0
   -0.3760   -0.6950    0.0000 N   0  0
   -0.3760    0.1300    0.0000 C   0  0
    0.3380    0.5430    0.0000 C   0  0
    0.3380    1.3680    0.0000 C   0  0
   -0.3760    1.7800    0.0000 C   0  0
   -1.0900    1.3680    0.0000 C   0  0
   -1.0900    0.5430    0.0000 C   0  0
   -0.3760    2.6050    0.0000 C   0  0
   -1.2010    2.6050    0.0000 F   0  0
    0.4490    2.6050    0.0000 F   0  0
   -0.3760    3.4300    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  3  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03805

> <Synonyms>
Antiproliferative Agent A771726

> <Origin>
Drug

> <PreferredName>
Antiproliferative Agent A771726

> <Canonical_Smiles>
CC(O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F

> <MMDid>
37901

> <Molecular_Formula>
C12H11F3N2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.0772626

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   -1.7080   -2.7590    0.0000 C   0  0
   -0.9010   -2.5870    0.0000 C   0  0
   -0.6460   -1.8030    0.0000 O   0  0
    0.1610   -1.6310    0.0000 C   0  0
    0.7130   -2.2440    0.0000 O   0  0
    0.4160   -0.8470    0.0000 C   0  0
    1.2010   -0.5920    0.0000 C   0  0
    1.8680   -1.0770    0.0000 C   0  0
    1.2010    0.2330    0.0000 N   0  0
    0.4160    0.4880    0.0000 N   0  0
   -0.0690   -0.1790    0.0000 C   0  0
   -0.8940   -0.1790    0.0000 C   0  0
    0.1610    1.2730    0.0000 C   0  0
    0.7130    1.8860    0.0000 C   0  0
    0.4580    2.6710    0.0000 C   0  0
   -0.3490    2.8420    0.0000 C   0  0
   -0.9010    2.2290    0.0000 C   0  0
   -0.6460    1.4440    0.0000 C   0  0
   -1.1980    0.8310    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03807

> <Synonyms>
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl

> <MMDid>
37902

> <Molecular_Formula>
C14H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.08220571

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   -0.8750   -3.7600    0.0000 C   0  0
   -0.3230   -3.1460    0.0000 C   0  0
   -0.5780   -2.3620    0.0000 C   0  0
   -0.0260   -1.7490    0.0000 C   0  0
   -0.2810   -0.9640    0.0000 N   0  0
    0.2040   -0.2970    0.0000 C   0  0
    1.0290   -0.2970    0.0000 C   0  0
    1.4410    0.4180    0.0000 C   0  0
    2.2660    0.4180    0.0000 C   0  0
    2.6790    1.1320    0.0000 C   0  0
    2.2660    1.8470    0.0000 C   0  0
    1.4410    1.8470    0.0000 C   0  0
    1.0290    2.5610    0.0000 O   0  0
    1.4410    3.2760    0.0000 C   0  0
    1.0290    1.1320    0.0000 C   0  0
   -0.2810    0.3710    0.0000 N   0  0
   -1.0660    0.1160    0.0000 C   0  0
   -1.7800    0.5280    0.0000 C   0  0
   -1.7800    1.3530    0.0000 N   0  0
   -2.4950    0.1160    0.0000 N   0  0
   -2.4950   -0.7090    0.0000 C   0  0
   -1.7800   -1.1220    0.0000 N   0  0
   -1.0660   -0.7090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 16  2  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 15  1  0
 13 14  1  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03809

> <Synonyms>
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine

> <Origin>
Drug

> <PreferredName>
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine

> <Canonical_Smiles>
CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13

> <MMDid>
37903

> <Molecular_Formula>
C17H21N5O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.17461

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
   -0.8060   -0.7340    0.0000 N   0  0
   -0.8890    0.0860    0.0000 C   0  0
   -0.2190    0.5690    0.0000 C   0  0
    0.5330    0.2300    0.0000 C   0  0
    0.7010   -0.5770    0.0000 C   0  0
    1.5220   -0.6670    0.0000 N   0  0
    1.8600    0.0860    0.0000 C   0  0
    1.2490    0.6400    0.0000 N   0  3
   -1.6410    0.4250    0.0000 C   0  0
   -2.3100   -0.0580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9 10  2  0
M  CHG  1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03811

> <Synonyms>
Histidinol

> <Origin>
Drug

> <PreferredName>
Histidinol

> <Canonical_Smiles>
NC(Cc1c[nH]c[nH+]1)C=O

> <MMDid>
37904

> <Molecular_Formula>
C6H10N3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
140.082936

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    5.6800   -0.0120    0.0000 C   0  0
    4.9500   -0.3970    0.0000 C   0  0
    4.2520    0.0430    0.0000 C   0  0
    3.5220   -0.3420    0.0000 C   0  0
    2.8240    0.0980    0.0000 C   0  0
    2.0940   -0.2870    0.0000 C   0  0
    1.3960    0.1530    0.0000 C   0  0
    0.6660   -0.2320    0.0000 C   0  0
   -0.0320    0.2080    0.0000 C   0  0
   -0.7620   -0.1770    0.0000 C   0  0
   -0.7930   -1.0020    0.0000 O   0  0
   -1.4600    0.2630    0.0000 S   0  0
   -2.1890   -0.1220    0.0000 C   0  0
   -2.8880    0.3180    0.0000 C   0  0
   -3.6170   -0.0670    0.0000 N   0  0
   -4.3150    0.3720    0.0000 C   0  0
   -4.2840    1.1970    0.0000 C   0  0
   -5.0450   -0.0120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03813

> <Synonyms>
2-Decenoyl N-Acetyl Cysteamine

> <Origin>
Drug

> <PreferredName>
2-Decenoyl N-Acetyl Cysteamine

> <Canonical_Smiles>
CCCCCCC\C=C\C(=O)SCCNC(=O)C

> <MMDid>
37905

> <Molecular_Formula>
C14H25NO2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.1606

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    1.2420   -1.5470    0.0000 O   0  0
    0.4170   -1.5470    0.0000 S   0  0
   -0.4080   -1.5470    0.0000 O   0  0
    0.4170   -2.3720    0.0000 O   0  5
    0.4170   -0.7220    0.0000 C   0  0
   -0.2980   -0.3090    0.0000 C   0  0
   -0.2980    0.5160    0.0000 N   0  3
    0.4170    0.9280    0.0000 C   0  0
    0.4170    1.7530    0.0000 C   0  0
   -0.2980    2.1660    0.0000 O   0  0
   -1.0120    1.7530    0.0000 C   0  0
   -1.0120    0.9280    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  CHG  2   4  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03814

> <Synonyms>
2-(N-Morpholino)-Ethanesulfonic Acid

> <Origin>
Drug

> <PreferredName>
2-(N-Morpholino)-Ethanesulfonic Acid

> <Canonical_Smiles>
[O-]S(=O)(=O)CC[NH+]1CCOCC1

> <MMDid>
37906

> <Molecular_Formula>
C6H13NO4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.05653

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
   -1.0480   -0.8540    0.0000 N   0  0
   -0.9800   -0.0320    0.0000 C   0  0
   -0.2340    0.3200    0.0000 C   0  0
    0.4440   -0.1500    0.0000 C   0  0
    1.1900    0.2030    0.0000 S   0  0
    1.8680   -0.2670    0.0000 C   0  0
    1.8000   -1.0890    0.0000 F   0  0
    2.6140    0.0850    0.0000 F   0  0
   -1.6580    0.4380    0.0000 C   0  0
   -1.5910    1.2600    0.0000 O   0  0
   -2.4040    0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03816

> <Synonyms>
Difluoromethionine

> <Origin>
Drug

> <PreferredName>
Difluoromethionine

> <Canonical_Smiles>
NC(CCSC(F)F)C(=O)O

> <MMDid>
37907

> <Molecular_Formula>
C5H9F2NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.0322064

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
   -0.3420   -3.4710    0.0000 C   0  0
   -0.0870   -2.6870    0.0000 C   0  0
    0.7200   -2.5150    0.0000 C   0  0
    0.9750   -1.7310    0.0000 C   0  0
    0.4230   -1.1180    0.0000 C   0  0
   -0.3840   -1.2890    0.0000 C   0  0
   -0.6390   -2.0740    0.0000 C   0  0
    0.6780   -0.3330    0.0000 S   0  0
    1.4630   -0.5880    0.0000 O   0  0
   -0.1070   -0.0780    0.0000 O   0  0
    0.9330    0.4520    0.0000 N   0  0
    1.7180    0.7070    0.0000 C   0  0
    1.7180    1.5320    0.0000 C   0  0
    0.9330    1.7870    0.0000 C   0  0
    0.4480    1.1190    0.0000 C   0  0
   -0.3770    1.1190    0.0000 C   0  0
   -0.7900    0.4050    0.0000 O   0  0
   -0.7900    1.8340    0.0000 N   0  0
   -1.6140    1.8340    0.0000 C   0  0
   -2.0270    2.5480    0.0000 C   0  0
   -2.8520    2.5480    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03818

> <Synonyms>
N-[Tosyl-D-Prolinyl]Amino-Ethanethiol

> <Origin>
Drug

> <PreferredName>
N-[Tosyl-D-Prolinyl]Amino-Ethanethiol

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCCS

> <MMDid>
37908

> <Molecular_Formula>
C14H20N2O3S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.091535

$$$$

  SciTegic01210911002D

 29 30  0  0  1  0            999 V2000
    3.1340   -2.0380    0.0000 C   0  0
    2.3460   -2.2820    0.0000 C   0  0
    3.1340   -2.5260    0.0000 C   0  0
    1.8610   -1.6140    0.0000 S   0  0
    1.0770   -1.8690    0.0000 C   0  0
    0.2520   -1.8690    0.0000 C   0  0
   -0.3320   -1.2860    0.0000 N   0  0
   -0.1180   -0.4890    0.0000 C   0  0
    0.6790   -0.2760    0.0000 O   0  0
   -0.7020    0.0940    0.0000 C   0  0
   -0.4880    0.8910    0.0000 C   0  0
   -1.0710    1.4740    0.0000 C   0  0
   -0.8580    2.2710    0.0000 C   0  0
   -1.4410    2.8550    0.0000 C   0  0
   -1.2280    3.6520    0.0000 N   0  0
   -1.8110    4.2350    0.0000 C   0  0
   -2.6080    4.0210    0.0000 O   0  0
   -1.5980    5.0320    0.0000 C   0  0
   -2.1810    5.6150    0.0000 N   0  3
   -2.2380    2.6410    0.0000 C   0  0
   -2.4520    1.8440    0.0000 O   0  5
   -2.8210    3.2250    0.0000 O   0  0
    0.2520   -2.6940    0.0000 C   0  0
   -0.3320   -3.2780    0.0000 O   0  0
    1.0770   -2.6940    0.0000 N   0  0
    1.8610   -2.9490    0.0000 C   0  0
    2.1160   -3.7340    0.0000 C   0  0
    2.9230   -3.9050    0.0000 O   0  5
    1.5640   -4.3470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 26  1  0
  4  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 23  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  CHG  3  19   1  21  -1  28  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03820

> <Synonyms>
(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate

> <Origin>
Drug

> <PreferredName>
(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate

> <Canonical_Smiles>
CC1(C)SC2C(NC(=O)CCCCC(NC(=O)C[NH3+])C(=O)[O-])C(=O)N2C1C(=O)[O-]

> <MMDid>
37909

> <Molecular_Formula>
C17H25N4O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
429.143848

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
    0.9870    1.0350    0.0000 N   0  0
    0.8320    0.2250    0.0000 C   0  0
    0.0520   -0.0450    0.0000 C   0  0
   -0.1040   -0.8550    0.0000 O   0  0
   -0.5720    0.4950    0.0000 O   0  0
   -1.3510    0.2250    0.0000 P   0  0
   -1.0810   -0.5540    0.0000 O   0  0
   -1.6210    1.0050    0.0000 O   0  0
   -2.1310   -0.0450    0.0000 O   0  0
    1.4550   -0.3150    0.0000 C   0  0
    1.2990   -1.1250    0.0000 O   0  0
    2.2350   -0.0450    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03821

> <Synonyms>
2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid

> <Canonical_Smiles>
NC(C(O)OP(=O)(O)O)C(=O)O

> <MMDid>
37910

> <Molecular_Formula>
C3H8NO7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.003841

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    0.8770    1.3310    0.0000 O   0  0
    0.1620    0.9190    0.0000 C   0  0
   -0.5520    1.3310    0.0000 C   0  0
   -1.2670    0.9190    0.0000 C   0  0
   -1.9810    1.3310    0.0000 C   0  0
   -1.9810    2.1560    0.0000 O   0  0
   -2.6960    0.9190    0.0000 C   0  0
   -2.6960    0.0940    0.0000 C   0  0
   -3.4100   -0.3190    0.0000 O   0  0
   -1.9810   -0.3190    0.0000 C   0  0
   -1.2670    0.0940    0.0000 C   0  0
   -0.5520   -0.3190    0.0000 O   0  0
    0.1620    0.0940    0.0000 C   0  0
    0.8770   -0.3190    0.0000 C   0  0
    0.8770   -1.1440    0.0000 C   0  0
    1.5910   -1.5560    0.0000 C   0  0
    1.5910   -2.3810    0.0000 O   0  0
    2.3060   -1.1440    0.0000 C   0  0
    3.0200   -1.5560    0.0000 O   0  0
    2.3060   -0.3190    0.0000 C   0  0
    3.0200    0.0940    0.0000 O   0  0
    1.5910    0.0940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 11  2  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03823

> <Synonyms>
Epigallocatechin

> <Origin>
Drug

> <PreferredName>
Epigallocatechin

> <Canonical_Smiles>
OC1Cc2c(O)cc(O)cc2OC1c3cc(O)c(O)c(O)c3

> <MMDid>
37911

> <Molecular_Formula>
C15H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.073955

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    1.9490   -0.7500    0.0000 I   0  0
    1.2340   -0.3380    0.0000 C   0  0
    1.2340    0.4880    0.0000 C   0  0
    0.5200    0.9000    0.0000 C   0  0
   -0.1950    0.4880    0.0000 C   0  0
   -0.9090    0.9000    0.0000 C   0  0
   -1.6240    0.4880    0.0000 C   0  0
   -1.6240   -0.3380    0.0000 N   0  0
   -0.9090   -0.7500    0.0000 C   0  0
   -0.1950   -0.3380    0.0000 C   0  0
    0.5200   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03824

> <Synonyms>
7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline

> <Origin>
Drug

> <PreferredName>
7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline

> <Canonical_Smiles>
Ic1ccc2CCNCc2c1

> <MMDid>
37912

> <Molecular_Formula>
C9H10IN

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.985792

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    3.2130    2.5410    0.0000 C   0  0
    2.4990    2.1280    0.0000 C   0  0
    2.4990    1.3030    0.0000 N   0  0
    1.7840    0.8910    0.0000 C   0  0
    1.0700    1.3030    0.0000 C   0  0
    0.3560    0.8910    0.0000 C   0  0
   -0.3590    1.3030    0.0000 O   0  0
   -1.0730    0.8910    0.0000 C   0  0
   -1.7880    1.3030    0.0000 C   0  0
   -2.5020    0.8910    0.0000 C   0  0
   -3.2170    1.3030    0.0000 N   0  3
   -3.2170    2.1280    0.0000 C   0  0
   -3.9310    2.5410    0.0000 C   0  0
   -2.5020    0.0660    0.0000 C   0  0
   -1.7880   -0.3470    0.0000 C   0  0
   -1.0730    0.0660    0.0000 C   0  0
   -0.3590   -0.3470    0.0000 C   0  0
   -0.3590   -1.1720    0.0000 C   0  0
   -1.0730   -1.5840    0.0000 C   0  0
   -1.0730   -2.4090    0.0000 C   0  0
   -0.3590   -2.8220    0.0000 C   0  0
    0.3560   -2.4090    0.0000 C   0  0
    0.3560   -1.5840    0.0000 C   0  0
    1.0700   -1.1720    0.0000 C   0  0
    1.4820   -0.4570    0.0000 O   0  0
    1.7840   -1.5840    0.0000 O   0  0
    2.4990   -1.1720    0.0000 C   0  0
    3.2130   -1.5840    0.0000 C   0  0
    0.3560    0.0660    0.0000 C   0  0
    1.0700   -0.3470    0.0000 C   0  0
    1.7840    0.0660    0.0000 C   0  0
    2.4990   -0.3470    0.0000 C   0  0
   -3.2170   -0.3470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 31  2  0
  5  6  2  0
  6  7  1  0
  6 29  1  0
  7  8  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 29  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
M  CHG  1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03825

> <Synonyms>
Rhodamine 6g

> <Origin>
Drug

> <PreferredName>
Rhodamine 6g

> <Canonical_Smiles>
CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C

> <MMDid>
37913

> <Molecular_Formula>
C28H31N2O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
443.234017

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
   -0.1430   -1.5680    0.0000 N   0  0
   -0.1430   -0.7420    0.0000 C   0  0
    0.5720   -0.3300    0.0000 C   0  0
    1.2860   -0.7420    0.0000 N   0  0
    0.5720    0.4950    0.0000 C   0  0
    1.2860    0.9080    0.0000 O   0  0
   -0.1430    0.9080    0.0000 N   0  0
   -0.8570    0.4950    0.0000 C   0  0
   -1.5720    0.9080    0.0000 O   0  0
   -0.8570   -0.3300    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03826

> <Synonyms>
5,6-Diaminouracil

> <Origin>
Drug

> <PreferredName>
5,6-Diaminouracil

> <Canonical_Smiles>
NC1=C(N)C(=O)NC(=O)N1

> <MMDid>
37914

> <Molecular_Formula>
C4H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.049076

$$$$

  SciTegic01210911002D

 30 29  0  0  1  0            999 V2000
    5.7870   -0.3710    0.0000 C   0  0
    5.0730   -0.7840    0.0000 C   0  0
    4.3580   -0.3710    0.0000 C   0  0
    3.6440   -0.7840    0.0000 C   0  0
    2.9290   -0.3710    0.0000 C   0  0
    2.2150   -0.7840    0.0000 C   0  0
    2.2150   -1.6090    0.0000 O   0  0
    1.5000   -0.3710    0.0000 O   0  0
    0.7860   -0.7840    0.0000 C   0  0
    0.0710   -0.3710    0.0000 C   0  0
   -0.6430   -0.7840    0.0000 C   0  0
   -1.3580   -0.3710    0.0000 C   0  0
   -2.0720   -0.7840    0.0000 P   0  0
   -1.6600   -1.4980    0.0000 O   0  0
   -2.4840   -0.0690    0.0000 O   0  5
   -2.7860   -1.1960    0.0000 O   0  0
   -3.5010   -0.7840    0.0000 C   0  0
   -4.2150   -1.1960    0.0000 C   0  0
   -4.9300   -0.7840    0.0000 N   0  3
   -5.3420   -1.4980    0.0000 C   0  0
   -4.5170   -0.0690    0.0000 C   0  0
   -5.6440   -0.3710    0.0000 C   0  0
    0.0710    0.4540    0.0000 O   0  0
    0.7860    0.8660    0.0000 C   0  0
    1.5000    0.4540    0.0000 O   0  0
    0.7860    1.6910    0.0000 C   0  0
    1.5000    2.1040    0.0000 C   0  0
    1.5000    2.9290    0.0000 C   0  0
    2.2150    3.3410    0.0000 C   0  0
    2.2150    4.1660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 23  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2  15  -1  19   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03827

> <Synonyms>
(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine

> <Origin>
Drug

> <PreferredName>
(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine

> <Canonical_Smiles>
CCCCCC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC

> <MMDid>
37915

> <Molecular_Formula>
C21H42NO7P

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.269891

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
   -0.2680   -2.4230    0.0000 C   0  0
   -0.2680   -1.5980    0.0000 C   0  0
    0.4460   -1.1860    0.0000 C   0  0
    0.4460   -0.3610    0.0000 C   0  0
    1.1610    0.0520    0.0000 C   0  0
    1.8760   -0.3610    0.0000 O   0  0
   -0.2680    0.0520    0.0000 C   0  0
   -0.2680    0.8770    0.0000 O   0  0
    0.4460    1.2890    0.0000 P   0  0
    0.0340    2.0030    0.0000 O   0  0
    0.8590    0.5750    0.0000 O   0  0
    1.1610    1.7020    0.0000 O   0  0
   -0.9820   -0.3610    0.0000 C   0  0
   -1.6970    0.0520    0.0000 C   0  0
   -1.6970    0.8770    0.0000 O   0  0
   -0.9820   -1.1860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 16  2  0
  3  4  2  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  7  8  1  0
  7 13  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 16  1  0
 14 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03828

> <Synonyms>
RU78299

> <Origin>
Drug

> <PreferredName>
RU78299

> <Canonical_Smiles>
Cc1cc(C=O)c(OP(=O)(O)O)c(C=O)c1

> <MMDid>
37916

> <Molecular_Formula>
C9H9O6P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.013677

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    4.9220    1.7420    0.0000 N   0  0
    4.2070    1.3290    0.0000 C   0  0
    3.4930    1.7420    0.0000 N   0  0
    2.7780    1.3290    0.0000 C   0  0
    2.0640    1.7420    0.0000 N   0  0
    1.3500    1.3290    0.0000 C   0  0
    1.3500    0.5040    0.0000 C   0  0
    0.6350    0.0920    0.0000 C   0  0
   -0.0790    0.5040    0.0000 N   0  0
   -0.7940    0.0920    0.0000 C   0  0
   -1.5080    0.5040    0.0000 C   0  0
   -2.2230    0.0920    0.0000 C   0  0
   -2.2230   -0.7330    0.0000 C   0  0
   -1.5080   -1.1460    0.0000 C   0  0
   -0.7940   -0.7330    0.0000 C   0  0
   -2.9370   -1.1460    0.0000 C   0  0
   -2.9370   -1.9710    0.0000 O   0  0
   -3.6520   -0.7330    0.0000 O   0  0
   -4.3660   -1.1460    0.0000 P   0  0
   -3.9540   -1.8600    0.0000 O   0  0
   -4.7790   -0.4310    0.0000 O   0  0
   -5.0810   -1.5580    0.0000 O   0  0
    2.0640    0.0920    0.0000 N   0  0
    2.7780    0.5040    0.0000 C   0  0
    3.4930    0.0920    0.0000 C   0  0
    3.4930   -0.7330    0.0000 O   0  0
    4.2070    0.5040    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  4  5  1  0
  4 24  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 23  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03830

> <Synonyms>
Phosphorylated Dihydropteroate

> <Origin>
Drug

> <PreferredName>
Phosphorylated Dihydropteroate

> <Canonical_Smiles>
NC1=Nc2ncc(CNc3ccc(cc3)C(=O)OP(=O)(O)O)nc2C(=O)N1

> <MMDid>
37917

> <Molecular_Formula>
C14H13N6O6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.063421

$$$$

  SciTegic01210911002D

 25 24  0  0  1  0            999 V2000
    8.3450    0.1980    0.0000 C   0  0
    7.6300   -0.2140    0.0000 C   0  0
    6.9160    0.1980    0.0000 C   0  0
    6.2020   -0.2140    0.0000 C   0  0
    5.4870    0.1980    0.0000 C   0  0
    4.7730   -0.2140    0.0000 C   0  0
    4.0580    0.1980    0.0000 C   0  0
    3.3440   -0.2140    0.0000 C   0  0
    2.6290    0.1980    0.0000 C   0  0
    1.9150   -0.2140    0.0000 C   0  0
    1.2000    0.1980    0.0000 C   0  0
    0.4860   -0.2140    0.0000 C   0  0
   -0.2290    0.1980    0.0000 C   0  0
   -0.9430   -0.2140    0.0000 C   0  0
   -1.6580    0.1980    0.0000 C   0  0
   -2.3720   -0.2140    0.0000 C   0  0
   -3.0860    0.1980    0.0000 C   0  0
   -3.8010   -0.2140    0.0000 C   0  0
   -4.5160    0.1980    0.0000 O   0  0
   -5.2300   -0.2140    0.0000 C   0  0
   -5.2300   -1.0400    0.0000 O   0  0
   -5.9440    0.1980    0.0000 C   0  0
   -5.9440    1.0230    0.0000 O   0  0
   -6.6590   -0.2140    0.0000 C   0  0
   -7.3730    0.1980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03831

> <Synonyms>
1-Monooleoyl-Rac-Glycerol

> <Origin>
Drug

> <PreferredName>
1-Monooleoyl-Rac-Glycerol

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCOC(=O)C(O)CO

> <MMDid>
37918

> <Molecular_Formula>
C21H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.29266

$$$$

  SciTegic01210911002D

 20 19  0  0  1  0            999 V2000
    5.2840    0.1610    0.0000 C   0  0
    4.5380   -0.1910    0.0000 C   0  0
    3.8600    0.2800    0.0000 C   0  0
    3.1140   -0.0720    0.0000 C   0  0
    2.4360    0.3980    0.0000 C   0  0
    1.6900    0.0460    0.0000 C   0  0
    1.0120    0.5160    0.0000 C   0  0
    0.2660    0.1640    0.0000 C   0  0
    0.1980   -0.6580    0.0000 O   0  0
   -0.3960    0.6420    0.0000 O   0  0
   -1.1120    0.2840    0.0000 C   0  0
   -1.2250   -0.5740    0.0000 C   0  0
   -2.0100   -0.9460    0.0000 C   0  0
   -2.8130   -0.9220    0.0000 O   0  0
   -2.0530   -1.8050    0.0000 O   0  0
   -1.7930    0.7910    0.0000 C   0  0
   -2.6300    0.4870    0.0000 N   0  3
   -1.9950    0.0120    0.0000 C   0  0
   -2.9610    1.2250    0.0000 C   0  0
   -3.4130    0.1610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  1  17   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03832

> <Synonyms>
3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium

> <Origin>
Drug

> <PreferredName>
3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium

> <Canonical_Smiles>
CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

> <MMDid>
37919

> <Molecular_Formula>
C15H30NO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
288.218033

$$$$

  SciTegic01210911002D

 16 17  0  0  1  0            999 V2000
   -0.5240   -1.5450    0.0000 C   0  0
   -1.3090   -1.2900    0.0000 C   0  0
   -2.0930   -1.0350    0.0000 C   0  0
   -1.5640   -2.0740    0.0000 C   0  0
   -1.0540   -0.5050    0.0000 C   0  0
   -0.2690   -0.2500    0.0000 O   0  0
   -0.2690    0.5750    0.0000 C   0  0
   -1.0540    0.8300    0.0000 N   0  0
   -1.5390    0.1620    0.0000 N   0  0
    0.3980    1.0600    0.0000 C   0  0
    0.3120    1.8800    0.0000 O   0  0
    1.1520    0.7240    0.0000 C   0  0
    1.3230   -0.0830    0.0000 C   0  0
    2.1440   -0.1690    0.0000 C   0  0
    2.4790    0.5840    0.0000 C   0  0
    1.8660    1.1370    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03833

> <Synonyms>
2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole

> <Origin>
Drug

> <PreferredName>
2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole

> <Canonical_Smiles>
CC(C)(C)c1oc(nn1)C(=O)C2CCCN2

> <MMDid>
37920

> <Molecular_Formula>
C11H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.132077

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
   -1.3260   -1.5290    0.0000 C   0  0
   -0.7740   -2.1420    0.0000 C   0  0
   -1.0290   -2.9260    0.0000 O   0  0
    0.0330   -1.9700    0.0000 N   0  0
    0.2880   -1.1860    0.0000 N   0  0
    1.0720   -0.9310    0.0000 C   0  0
    1.7400   -1.4160    0.0000 O   0  0
    1.0720   -0.1060    0.0000 N   0  0
    0.2880    0.1490    0.0000 C   0  0
    0.8400    0.7620    0.0000 O   0  0
    0.5850    1.5470    0.0000 C   0  0
    1.1370    2.1600    0.0000 C   0  0
    1.9440    1.9890    0.0000 O   0  0
   -0.2220    1.7190    0.0000 C   0  0
   -0.4770    2.5030    0.0000 O   0  0
   -0.7740    1.1060    0.0000 C   0  0
   -1.5810    1.2770    0.0000 O   0  0
   -0.5190    0.3210    0.0000 C   0  0
   -1.0720   -0.2920    0.0000 O   0  0
   -0.1970   -0.5180    0.0000 C   0  0
   -1.0220   -0.5180    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
  9 20  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03835

> <Synonyms>
N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide

> <Origin>
Drug

> <PreferredName>
N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide

> <Canonical_Smiles>
CC(=O)NN1C(=O)NC2(OC(CO)C(O)C(O)C2O)C1=O

> <MMDid>
37921

> <Molecular_Formula>
C10H15N3O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.085917

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 Cl  0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 Cl  0  0
    0.0000    0.8250    0.0000 C   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 Cl  0  0
   -0.7140   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03836

> <Synonyms>
1,3,5-Trichloro-Benzene

> <Origin>
Drug

> <PreferredName>
1,3,5-Trichloro-Benzene

> <Canonical_Smiles>
Clc1cc(Cl)cc(Cl)c1

> <MMDid>
37922

> <Molecular_Formula>
C6H3Cl3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.93003313

$$$$

  SciTegic01210911002D

 37 39  0  0  1  0            999 V2000
   -2.6620    1.8840    0.0000 C   0  0
   -2.6620    1.0590    0.0000 C   0  0
   -3.3760    0.6470    0.0000 C   0  0
   -1.9470    0.6470    0.0000 C   0  0
   -1.2330    1.0590    0.0000 C   0  0
   -1.2330    1.8840    0.0000 N   0  0
   -1.9470    2.2970    0.0000 C   0  0
   -2.7720    2.2970    0.0000 O   0  0
   -1.9470    3.1220    0.0000 N   0  0
   -1.2330    3.5340    0.0000 C   0  0
   -1.2330    4.3590    0.0000 C   0  0
   -1.9470    4.7720    0.0000 O   0  0
   -2.6620    4.3590    0.0000 C   0  0
   -2.6620    3.5340    0.0000 C   0  0
   -0.5180    0.6470    0.0000 C   0  0
    0.1960    1.0590    0.0000 O   0  0
   -0.5180   -0.1780    0.0000 N   0  0
    0.1960   -0.5910    0.0000 C   0  0
    0.9110   -0.1780    0.0000 C   0  0
    1.6250   -0.5910    0.0000 C   0  0
    2.3400   -0.1780    0.0000 C   0  0
    3.0540   -0.5910    0.0000 C   0  0
    3.7680   -0.1780    0.0000 C   0  0
    3.7680    0.6470    0.0000 C   0  0
    3.0540    1.0590    0.0000 C   0  0
    2.3400    0.6470    0.0000 C   0  0
    0.1960   -1.4160    0.0000 C   0  0
    0.9110   -1.8280    0.0000 C   0  0
    0.9110   -2.6530    0.0000 S   0  0
    1.7360   -2.6530    0.0000 O   0  0
    0.0860   -2.6530    0.0000 O   0  0
    0.9110   -3.4780    0.0000 C   0  0
    0.1960   -3.8910    0.0000 C   0  0
    0.1960   -4.7160    0.0000 C   0  0
    0.9110   -5.1280    0.0000 C   0  0
    1.6250   -4.7160    0.0000 C   0  0
    1.6250   -3.8910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 27  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03837

> <Synonyms>
Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide

> <Origin>
Drug

> <PreferredName>
Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide

> <Canonical_Smiles>
CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc2ccccc2)\C=C\S(=O)(=O)c3ccccc3

> <MMDid>
37923

> <Molecular_Formula>
C28H37N3O5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.245393

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.8910    0.0920    0.0000 O   0  0
    0.1140   -0.0720    0.0000 Cu  0  2
   -0.0420   -0.8790    0.0000 O   0  0
    0.5810    0.8930    0.0000 N   0  0
    1.4190    1.0440    0.0000 C   0  0
    1.5600    1.8620    0.0000 N   0  0
    0.8470    2.2470    0.0000 C   0  0
    0.2630    1.6720    0.0000 C   0  0
   -0.8720   -0.5440    0.0000 N   0  0
   -1.6830   -0.3250    0.0000 C   0  0
   -2.1940   -0.9900    0.0000 N   0  0
   -1.7160   -1.6330    0.0000 C   0  0
   -0.9140   -1.3820    0.0000 C   0  0
   -0.3800    0.6150    0.0000 N   0  0
   -1.0950    0.2250    0.0000 C   0  0
   -1.7100    0.7590    0.0000 N   0  0
   -1.3750    1.5200    0.0000 C   0  0
   -0.5630    1.4260    0.0000 C   0  0
    0.8670   -0.7850    0.0000 N   0  0
    0.7560   -1.6100    0.0000 C   0  0
    1.4840   -1.9990    0.0000 N   0  0
    2.0630   -1.4390    0.0000 C   0  0
    1.7000   -0.6940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  9  1  0
  2 14  1  0
  2 19  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 13  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 23  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
M  CHG  1   2   2
M  END
> <Source>
DrugBank

> <Source_Id>
DB03840

> <Synonyms>
Tetra(Imidazole)Diaquacopper (Ii)

> <Origin>
Drug

> <PreferredName>
Tetra(Imidazole)Diaquacopper (Ii)

> <Canonical_Smiles>
O[Cu+2](O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4

> <MMDid>
37924

> <Molecular_Formula>
C12H14CuN8O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
8

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
365.0546711

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.3640   -3.3950    0.0000 C   0  0
   -0.4210   -3.1400    0.0000 C   0  0
   -1.2060   -2.8850    0.0000 C   0  0
   -0.6760   -3.9250    0.0000 C   0  0
   -0.1660   -2.3560    0.0000 C   0  0
   -0.7180   -1.7420    0.0000 O   0  0
   -0.4630   -0.9580    0.0000 C   0  0
    0.3440   -0.7860    0.0000 C   0  0
    0.5990   -0.0020    0.0000 C   0  0
    0.0470    0.6120    0.0000 C   0  0
   -0.7600    0.4400    0.0000 C   0  0
   -1.0150   -0.3450    0.0000 C   0  0
   -1.8220   -0.5160    0.0000 C   0  0
   -2.6290   -0.6880    0.0000 N   0  0
    0.3020    1.3960    0.0000 N   0  0
    1.0860    1.6510    0.0000 C   0  0
    1.0860    2.4760    0.0000 C   0  0
    0.3020    2.7310    0.0000 C   0  0
   -0.1830    2.0640    0.0000 N   0  0
    1.7540    2.9610    0.0000 C   0  0
    1.6680    3.7820    0.0000 O   0  0
    2.5080    2.6250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 15 16  1  0
 15 19  1  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 18 19  2  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03841

> <Synonyms>
Y-700

> <Origin>
Drug

> <PreferredName>
Y-700

> <Canonical_Smiles>
CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O

> <MMDid>
37925

> <Molecular_Formula>
C16H17N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.126992

$$$$

  SciTegic01210911002D

  9  9  0  0  1  0            999 V2000
    0.3180   -1.4670    0.0000 C   0  0
    0.3180   -0.6420    0.0000 C   0  0
    1.0320   -0.2290    0.0000 C   0  0
    1.0320    0.5960    0.0000 C   0  0
    0.3180    1.0080    0.0000 C   0  0
   -0.3970    0.5960    0.0000 C   0  0
   -1.1110    1.0080    0.0000 C   0  0
   -0.3970   -0.2290    0.0000 C   0  0
   -1.1110   -0.6420    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03842

> <Synonyms>
2-Chloro-6-Methyl-Aniline

> <Origin>
Drug

> <PreferredName>
2-Chloro-6-Methyl-Aniline

> <Canonical_Smiles>
CC1=CC=CC(=C)C1N

> <MMDid>
37926

> <Molecular_Formula>
C8H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.089149

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0780   -3.0190    0.0000 N   0  0
   -0.7470   -3.0190    0.0000 S   0  0
   -1.5720   -3.0190    0.0000 O   0  0
   -0.7470   -3.8440    0.0000 O   0  0
   -0.7470   -2.1940    0.0000 C   0  0
   -0.0320   -1.7810    0.0000 C   0  0
   -0.0320   -0.9560    0.0000 C   0  0
   -0.7470   -0.5440    0.0000 C   0  0
   -1.4610   -0.9560    0.0000 C   0  0
   -1.4610   -1.7810    0.0000 C   0  0
   -0.7470    0.2810    0.0000 C   0  0
   -1.4610    0.6940    0.0000 O   0  0
   -0.0320    0.6940    0.0000 N   0  0
   -0.0320    1.5190    0.0000 C   0  0
    0.6820    1.9310    0.0000 C   0  0
    1.3960    1.5190    0.0000 C   0  0
    1.3960    0.6940    0.0000 F   0  0
    2.1110    1.9310    0.0000 C   0  0
    2.1110    2.7560    0.0000 C   0  0
    1.3960    3.1690    0.0000 C   0  0
    0.6820    2.7560    0.0000 C   0  0
   -0.0320    3.1690    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03844

> <Synonyms>
N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide

> <Origin>
Drug

> <PreferredName>
N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)cccc2F

> <MMDid>
37927

> <Molecular_Formula>
C14H12F2N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0536704

$$$$

  SciTegic01210911002D

 57 61  0  0  1  0            999 V2000
    0.2590   -5.2090    0.0000 C   0  0
   -0.3880   -4.7010    0.0000 C   0  0
   -0.2550   -3.8890    0.0000 C   0  0
   -0.8940   -3.3840    0.0000 N   0  0
   -0.8880   -2.6020    0.0000 C   0  0
   -0.1410   -2.2940    0.0000 C   0  0
   -0.2140   -1.4710    0.0000 C   0  0
    0.5850   -1.7410    0.0000 N   0  0
    1.3730   -1.9840    0.0000 N   0  3
    2.1850   -2.1670    0.0000 N   0  5
   -1.0190   -1.2890    0.0000 C   0  0
   -1.5840   -0.6940    0.0000 C   0  0
   -1.2080    0.0300    0.0000 O   0  0
   -1.6700    0.7640    0.0000 P   0  0
   -2.3800    0.3800    0.0000 O   0  0
   -0.8560    1.2530    0.0000 O   0  5
   -1.9980    1.6520    0.0000 O   0  0
   -1.5880    2.5030    0.0000 P   0  0
   -2.2170    3.0150    0.0000 O   0  0
   -0.8260    1.9670    0.0000 O   0  5
   -0.9470    3.1030    0.0000 O   0  0
    0.0550    3.4540    0.0000 P   0  0
    0.3330    4.2390    0.0000 O   0  0
    0.2470    2.7520    0.0000 O   0  5
    0.9640    3.1890    0.0000 O   0  0
    1.5690    2.5070    0.0000 P   0  0
    2.2820    2.8740    0.0000 O   0  0
    0.9740    1.9300    0.0000 O   0  5
    2.0410    1.7520    0.0000 O   0  0
    1.5340    0.9890    0.0000 P   0  0
    2.3800    0.9140    0.0000 O   0  0
    0.6650    1.4070    0.0000 O   0  5
    0.8150    0.3260    0.0000 O   0  0
    0.0610   -0.2240    0.0000 C   0  0
    0.7650   -0.8690    0.0000 C   0  0
    0.6890   -0.1710    0.0000 O   0  0
    1.4250    0.2270    0.0000 C   0  0
    1.9910   -0.3370    0.0000 C   0  0
    2.6890   -0.0150    0.0000 O   0  0
    1.6130   -1.0270    0.0000 C   0  0
    2.5040   -1.1030    0.0000 O   0  0
    0.8570    0.9310    0.0000 N   0  0
    1.3530    1.6040    0.0000 C   0  0
    0.8190    2.3120    0.0000 N   0  0
    0.0620    2.0370    0.0000 C   0  0
   -0.6110    2.4940    0.0000 C   0  0
   -0.5280    3.4140    0.0000 N   0  0
   -1.3600    1.9960    0.0000 N   0  0
   -1.3460    1.2340    0.0000 C   0  0
   -0.5740    0.7740    0.0000 N   0  0
    0.0620    1.2110    0.0000 C   0  0
   -1.4370   -1.9990    0.0000 O   0  0
   -1.6680   -3.6590    0.0000 C   0  0
   -2.3040   -3.1290    0.0000 O   0  0
   -1.8000   -4.4720    0.0000 N   0  0
   -1.1600   -4.9940    0.0000 C   0  0
   -1.2900   -5.8060    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 56  1  0
  3  4  1  0
  4  5  1  0
  4 53  1  0
  5  6  1  0
  5 52  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  2  0
 11 12  1  0
 11 52  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
 42 51  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 51  2  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
M  CHG  7   9   1  10  -1  16  -1  20  -1  24  -1  28  -1  32  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03845

> <Synonyms>
P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate

> <Origin>
Drug

> <PreferredName>
P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate

> <Canonical_Smiles>
CC1=CN(C2CC(N=[N+]=[N-])C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O

> <MMDid>
37928

> <Molecular_Formula>
C20H24N10O22P5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
910.972735

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
    1.4560   -2.9100    0.0000 O   0  0
    0.6490   -3.0810    0.0000 C   0  0
    0.0970   -2.4680    0.0000 C   0  0
    0.3520   -1.6840    0.0000 C   0  5
   -0.2000   -1.0710    0.0000 N   0  3
    0.0550   -0.2860    0.0000 C   0  0
    0.8390   -0.0310    0.0000 C   0  0
    0.8390    0.7940    0.0000 C   0  0
    1.5070    1.2790    0.0000 O   0  0
    0.0550    1.0490    0.0000 C   0  0
   -0.2000    1.8340    0.0000 C   0  0
    0.3520    2.4470    0.0000 O   0  0
    0.0970    3.2310    0.0000 P   0  0
   -0.6880    2.9760    0.0000 O   0  0
    0.8820    3.4860    0.0000 O   0  0
   -0.1580    4.0160    0.0000 O   0  0
   -0.4300    0.3820    0.0000 O   0  0
   -1.0070   -1.2420    0.0000 C   0  0
   -1.5590   -0.6290    0.0000 O   0  0
   -1.2620   -2.0270    0.0000 N   0  0
   -0.7100   -2.6400    0.0000 C   0  0
   -0.9650   -3.4240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
M  CHG  2   4  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03846

> <Synonyms>
5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate

> <Canonical_Smiles>
OCc1[c-][n+](C2CC(O)C(COP(=O)(O)O)O2)c(O)nc1O

> <MMDid>
37929

> <Molecular_Formula>
C10H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.05152

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    0.8240    0.7930    0.0000 N   0  0
    0.8240   -0.0320    0.0000 C   0  0
    0.1100   -0.4440    0.0000 C   0  0
   -0.6050   -0.0320    0.0000 C   0  0
   -0.6050    0.7930    0.0000 C   0  0
    0.1100    1.2060    0.0000 O   0  0
   -1.3190    1.2060    0.0000 O   0  0
   -1.3190   -0.4440    0.0000 C   0  0
   -1.3190   -1.2690    0.0000 O   0  0
   -2.0340   -0.0320    0.0000 O   0  0
    1.5390   -0.4440    0.0000 C   0  0
    1.5390   -1.2690    0.0000 O   0  0
    2.2530   -0.0320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  5  7  2  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03847

> <Synonyms>
Gamma-Carboxy-Glutamic Acid

> <Origin>
Drug

> <PreferredName>
Gamma-Carboxy-Glutamic Acid

> <Canonical_Smiles>
NC(CC(C(=O)O)C(=O)O)C(=O)O

> <MMDid>
37930

> <Molecular_Formula>
C6H9NO6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.042989

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
   -0.7140   -1.4210    0.0000 O   0  0
    0.0000   -1.0080    0.0000 S   0  0
    0.7140   -1.4210    0.0000 O   0  0
    0.0000   -0.1830    0.0000 C   0  0
    0.7140    0.2290    0.0000 C   0  0
    0.7140    1.0540    0.0000 C   0  0
    0.0000    1.4670    0.0000 C   0  0
   -0.7140    1.0540    0.0000 C   0  0
   -0.7140    0.2290    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03848

> <Synonyms>
Benzenesulfonyl

> <Origin>
Drug

> <PreferredName>
Benzenesulfonyl

> <Canonical_Smiles>
OS(=O)c1ccccc1

> <MMDid>
37931

> <Molecular_Formula>
C6H6O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.008851

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   -2.7010   -1.9590    0.0000 C   0  0
   -2.4460   -1.1750    0.0000 O   0  0
   -1.6390   -1.0030    0.0000 C   0  0
   -1.0870   -1.6160    0.0000 C   0  0
   -0.2800   -1.4450    0.0000 C   0  0
   -0.0250   -0.6600    0.0000 C   0  0
   -0.5770   -0.0470    0.0000 C   0  0
   -1.3840   -0.2180    0.0000 C   0  0
   -1.9360    0.3950    0.0000 O   0  0
   -1.6810    1.1790    0.0000 C   0  0
   -0.8960    1.4340    0.0000 C   0  0
   -0.8960    2.2590    0.0000 C   0  0
   -1.6810    2.5140    0.0000 C   0  0
   -2.1660    1.8470    0.0000 C   0  0
    0.7820   -0.4880    0.0000 C   0  0
    1.3340   -1.1020    0.0000 C   0  0
    2.1410   -0.9300    0.0000 C   0  0
    2.3960   -0.1450    0.0000 C   0  0
    1.8440    0.4680    0.0000 C   0  0
    1.0370    0.2960    0.0000 C   0  0
    3.2030    0.0260    0.0000 C   0  0
    3.4580    0.8110    0.0000 O   0  0
    3.7550   -0.5870    0.0000 O   0  0
   -0.0020   -0.2340    0.0000 C   0  0
   -0.5540    0.3800    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 15 20  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03849

> <Synonyms>
Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid

> <Origin>
Drug

> <PreferredName>
Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid

> <Canonical_Smiles>
COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N

> <MMDid>
37932

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210911002D

 61 64  0  0  1  0            999 V2000
   -6.6430    0.7970    0.0000 C   0  0
   -5.8900    1.1330    0.0000 O   0  0
   -5.8040    1.9530    0.0000 C   0  0
   -6.4710    2.4380    0.0000 C   0  0
   -7.2240    2.1030    0.0000 C   0  0
   -7.8920    2.5880    0.0000 C   0  0
   -8.6460    2.2520    0.0000 N   0  0
   -8.7320    1.4320    0.0000 C   0  0
   -9.3130    2.7370    0.0000 C   0  0
  -10.0670    2.4010    0.0000 O   0  0
   -5.0510    2.2900    0.0000 C   0  0
   -4.9640    3.1100    0.0000 C   0  0
   -4.3860    1.8020    0.0000 C   0  0
   -4.4690    0.9820    0.0000 O   0  0
   -3.6380    2.1470    0.0000 C   0  0
   -2.9910    1.6380    0.0000 C   0  0
   -2.2910    2.0720    0.0000 C   0  0
   -2.1110    2.8690    0.0000 C   0  0
   -1.5650    1.6600    0.0000 C   0  0
   -0.7210    1.7660    0.0000 C   0  0
    0.0150    1.3120    0.0000 C   0  0
   -0.3570    0.5680    0.0000 O   0  0
   -0.5940   -0.2460    0.0000 C   0  0
   -1.4350   -0.4440    0.0000 O   0  0
   -0.5460   -1.0590    0.0000 C   0  0
   -0.4200   -1.8420    0.0000 C   0  0
   -1.2120   -2.1120    0.0000 O   0  0
    0.0130   -2.5420    0.0000 C   0  0
    0.5460   -3.1690    0.0000 C   0  0
   -0.0420   -3.7540    0.0000 O   0  0
    1.2550   -3.6090    0.0000 C   0  0
    2.0740   -3.8690    0.0000 C   0  0
    1.5860   -4.5800    0.0000 O   0  0
    3.0940   -4.0150    0.0000 C   0  0
    3.1870   -4.8490    0.0000 C   0  0
    3.8540   -3.6900    0.0000 C   0  0
    3.0530   -3.3540    0.0000 O   0  0
    2.5740   -4.1570    0.0000 C   0  0
    4.7140   -3.4120    0.0000 C   0  0
    5.5120   -3.6770    0.0000 C   0  0
    5.9960   -2.9530    0.0000 O   0  0
    5.5140   -2.3300    0.0000 C   0  0
    4.7490   -2.7040    0.0000 N   0  0
    5.8580   -1.4840    0.0000 C   0  0
    6.6590   -1.2700    0.0000 C   0  0
    6.7490   -0.3980    0.0000 O   0  0
    6.0090    0.0430    0.0000 C   0  0
    5.7380   -0.6800    0.0000 N   0  0
    5.6280    0.8760    0.0000 C   0  0
    6.0500    1.5940    0.0000 C   0  0
    5.5100    2.2760    0.0000 O   0  0
    4.6810    2.0500    0.0000 C   0  0
    3.8540    2.3960    0.0000 C   0  0
    3.0060    2.6120    0.0000 C   0  0
    2.1320    2.5700    0.0000 C   0  0
    1.3270    2.3140    0.0000 C   0  0
    0.5900    1.9240    0.0000 C   0  0
    0.1090    2.6160    0.0000 C   0  0
    4.9860    1.3360    0.0000 N   0  0
   -1.9480    0.9020    0.0000 O   0  0
   -1.2020    0.6410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 60  1  0
 20 21  1  0
 21 22  1  0
 21 57  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 44 48  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 49 59  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 59  2  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 60 61  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03850

> <Synonyms>
Jaspisamide A

> <Origin>
Drug

> <PreferredName>
Jaspisamide A

> <Canonical_Smiles>
COC(CC1OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C/CCC1C)n4)C(C)CCC(=O)C(C)C(C\C=C\N(C)CO)OC

> <MMDid>
37933

> <Molecular_Formula>
C44H64N4O13

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.446991

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
   -1.0600    2.5800    0.0000 O   0  0
   -0.2530    2.7520    0.0000 C   0  0
    0.0020    3.5360    0.0000 O   0  0
    0.3000    2.1380    0.0000 C   0  0
    0.0440    1.3540    0.0000 C   0  0
    0.5960    0.7410    0.0000 C   0  0
    0.3420   -0.0440    0.0000 N   0  0
   -0.4430   -0.2990    0.0000 C   0  0
   -1.1580    0.1140    0.0000 C   0  0
   -1.8720   -0.2990    0.0000 C   0  0
   -1.8720   -1.1240    0.0000 C   0  0
   -1.1580   -1.5360    0.0000 C   0  0
   -0.4430   -1.1240    0.0000 C   0  0
    0.3420   -1.3790    0.0000 C   0  0
    0.6770   -2.1320    0.0000 C   0  0
    1.4980   -2.2190    0.0000 C   0  0
    1.9830   -1.5510    0.0000 C   0  0
    1.6470   -0.7980    0.0000 C   0  0
    0.8260   -0.7110    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03851

> <Synonyms>
Carbazole Butanoic Acid

> <Origin>
Drug

> <PreferredName>
Carbazole Butanoic Acid

> <Canonical_Smiles>
OC(=O)CCCn1c2ccccc2c3ccccc13

> <MMDid>
37934

> <Molecular_Formula>
C16H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.110279

$$$$

  SciTegic01210911002D

 72 78  0  0  0  0            999 V2000
    7.7400   -0.9050    0.0000 O   0  0
    7.7400   -0.0800    0.0000 C   0  0
    8.4550    0.3320    0.0000 C   0  0
    8.4550    1.1570    0.0000 C   0  0
    7.7400    1.5700    0.0000 C   0  0
    7.0260    1.1570    0.0000 C   0  0
    7.0260    0.3320    0.0000 C   0  0
    6.3110   -0.0800    0.0000 N   0  0
    5.5970    0.3320    0.0000 N   0  0
    4.8820   -0.0800    0.0000 C   0  0
    4.1680    0.3320    0.0000 C   0  0
    4.1680    1.1570    0.0000 O   0  0
    3.4530   -0.0800    0.0000 C   0  0
    2.7390    0.3320    0.0000 C   0  0
    2.0240   -0.0800    0.0000 C   0  0
    2.0240   -0.9050    0.0000 C   0  0
    1.3100   -1.3180    0.0000 N   0  0
    0.5950   -0.9050    0.0000 C   0  0
    0.5950   -0.0800    0.0000 N   0  0
   -0.1190    0.3320    0.0000 C   0  0
   -0.8340   -0.0800    0.0000 N   0  0
   -0.8340   -0.9050    0.0000 C   0  0
   -1.5480   -1.3180    0.0000 N   0  0
   -2.2620   -0.9050    0.0000 C   0  0
   -2.2620   -0.0800    0.0000 C   0  0
   -2.9770    0.3320    0.0000 C   0  0
   -3.6910   -0.0800    0.0000 C   0  0
   -4.4060    0.3320    0.0000 C   0  0
   -4.4060    1.1570    0.0000 O   0  0
   -5.1200   -0.0800    0.0000 C   0  0
   -5.8350    0.3320    0.0000 N   0  0
   -5.8350    1.1570    0.0000 N   0  0
   -6.5490    1.5700    0.0000 C   0  0
   -6.5490    2.3950    0.0000 C   0  0
   -7.2640    2.8070    0.0000 C   0  0
   -7.9780    2.3950    0.0000 C   0  0
   -7.9780    1.5700    0.0000 C   0  0
   -7.2640    1.1570    0.0000 C   0  0
   -7.2640    0.3320    0.0000 O   0  0
   -7.2640    3.6320    0.0000 S   0  0
   -8.0890    3.6320    0.0000 O   0  0
   -6.4390    3.6320    0.0000 O   0  0
   -7.2640    4.4570    0.0000 O   0  0
   -5.1200   -0.9050    0.0000 C   0  0
   -4.4060   -1.3180    0.0000 C   0  0
   -3.6910   -0.9050    0.0000 C   0  0
   -2.9770   -1.3180    0.0000 C   0  0
   -2.9770   -2.1430    0.0000 S   0  0
   -2.1520   -2.1430    0.0000 O   0  0
   -3.8020   -2.1430    0.0000 O   0  0
   -2.9770   -2.9680    0.0000 O   0  0
   -5.8350   -1.3180    0.0000 S   0  0
   -5.4220   -2.0320    0.0000 O   0  0
   -6.2470   -0.6030    0.0000 O   0  0
   -6.5490   -1.7300    0.0000 O   0  0
   -0.1190   -1.3180    0.0000 N   0  0
    2.7390   -1.3180    0.0000 C   0  0
    3.4530   -0.9050    0.0000 C   0  0
    4.1680   -1.3180    0.0000 C   0  0
    4.8820   -0.9050    0.0000 C   0  0
    5.5970   -1.3180    0.0000 S   0  0
    6.0090   -0.6030    0.0000 O   0  0
    5.1840   -2.0320    0.0000 O   0  0
    6.3110   -1.7300    0.0000 O   0  0
    2.7390   -2.1430    0.0000 S   0  0
    3.5640   -2.1430    0.0000 O   0  0
    1.9140   -2.1430    0.0000 O   0  0
    2.7390   -2.9680    0.0000 O   0  0
    7.7400    2.3950    0.0000 S   0  0
    6.9150    2.3950    0.0000 O   0  0
    8.5650    2.3950    0.0000 O   0  0
    7.7400    3.2200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 69  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 60  2  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 58  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 57  2  0
 17 18  1  0
 18 19  1  0
 18 56  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 56  1  0
 23 24  1  0
 24 25  1  0
 24 47  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 46  2  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 44  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 38  2  0
 34 35  2  0
 35 36  1  0
 35 40  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 40 42  2  0
 40 43  2  0
 44 45  2  0
 44 52  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 48 51  2  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 57 58  1  0
 57 65  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  2  0
 65 66  1  0
 65 67  2  0
 65 68  2  0
 69 70  1  0
 69 71  2  0
 69 72  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03853

> <Synonyms>
Azo-Dye Hapten

> <Origin>
Drug

> <PreferredName>
Azo-Dye Hapten

> <Canonical_Smiles>
Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(ccc7O)S(=O)(=O)O)c(cc6c5S(=O)(=O)O)S(=O)(=O)O)n4)c(c3cc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
37935

> <Molecular_Formula>
C35H25N9O22S6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
9

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1114.943847

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    3.0100   -0.2260    0.0000 O   0  0
    2.2440   -0.5320    0.0000 N   0  0
    1.5950   -0.0220    0.0000 C   0  0
    1.7130    0.7950    0.0000 O   0  0
    0.8290   -0.3280    0.0000 C   0  0
    0.7110   -1.1450    0.0000 O   0  0
    0.1810    0.1820    0.0000 C   0  0
    0.2990    0.9990    0.0000 O   0  0
   -0.5850   -0.1240    0.0000 C   0  0
   -1.2330    0.3860    0.0000 O   0  0
   -1.9990    0.0800    0.0000 P   0  0
   -1.6930   -0.6860    0.0000 O   0  0
   -2.3060    0.8460    0.0000 O   0  0
   -2.7650   -0.2260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03855

> <Synonyms>
L-Threonohydroxamate 4-Phosphate

> <Origin>
Drug

> <PreferredName>
L-Threonohydroxamate 4-Phosphate

> <Canonical_Smiles>
ONC(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
37936

> <Molecular_Formula>
C4H12NO8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.030056

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
    1.8000    1.0890    0.0000 C   0  0
    1.8680    0.2670    0.0000 C   0  0
    2.6140   -0.0850    0.0000 O   0  0
    1.1900   -0.2030    0.0000 C   0  0
    0.4440    0.1500    0.0000 S   0  0
   -0.2340   -0.3200    0.0000 C   0  0
   -0.9800    0.0320    0.0000 C   0  0
   -1.0480    0.8540    0.0000 N   0  0
   -1.6580   -0.4380    0.0000 C   0  0
   -1.5910   -1.2600    0.0000 O   0  0
   -2.4040   -0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03858

> <Synonyms>
S-Acetonylcysteine

> <Origin>
Drug

> <PreferredName>
S-Acetonylcysteine

> <Canonical_Smiles>
CC(=O)CSCC(N)C(=O)O

> <MMDid>
37937

> <Molecular_Formula>
C6H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.045965

$$$$

  SciTegic01210911002D

 38 41  0  0  1  0            999 V2000
   -4.3930   -7.9520    0.0000 C   0  0
   -4.3930   -7.1270    0.0000 C   0  0
   -3.6790   -6.7140    0.0000 C   0  0
   -3.6790   -5.8890    0.0000 C   0  0
   -2.9640   -5.4770    0.0000 N   0  0
   -2.2500   -5.8890    0.0000 C   0  0
   -2.9640   -4.6520    0.0000 C   0  0
   -3.6790   -4.2390    0.0000 O   0  0
   -2.2500   -4.2390    0.0000 C   0  0
   -2.2500   -3.4140    0.0000 C   0  0
   -1.5350   -3.0020    0.0000 C   0  0
   -1.5350   -2.1770    0.0000 C   0  0
   -0.8210   -1.7640    0.0000 C   0  0
   -0.8210   -0.9390    0.0000 C   0  0
   -0.1060   -0.5270    0.0000 C   0  0
   -0.1060    0.2980    0.0000 C   0  0
    0.6080    0.7110    0.0000 C   0  0
    0.6080    1.5360    0.0000 C   0  0
    1.3230    1.9480    0.0000 C   0  0
    2.0370    1.5360    0.0000 C   0  0
    2.7520    1.9480    0.0000 C   0  0
    3.4660    1.5360    0.0000 C   0  0
    4.1800    1.9480    0.0000 C   0  0
    4.8950    1.5360    0.0000 O   0  0
    4.1800    2.7730    0.0000 C   0  0
    3.4660    3.1860    0.0000 C   0  0
    2.7520    2.7730    0.0000 C   0  0
    2.0370    3.1860    0.0000 C   0  0
    2.0370    4.0110    0.0000 C   0  0
    1.3230    4.4230    0.0000 C   0  0
    0.6080    4.0110    0.0000 C   0  0
    0.6670    4.8340    0.0000 C   0  0
   -0.1760    4.2660    0.0000 C   0  0
   -0.4310    5.0500    0.0000 O   0  0
   -0.6610    3.5980    0.0000 C   0  0
   -0.1760    2.9310    0.0000 C   0  0
    0.6080    3.1860    0.0000 C   0  0
    1.3230    2.7730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 38  1  0
 20 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 38  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 37  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03860

> <Synonyms>
N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide

> <Origin>
Drug

> <PreferredName>
N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide

> <Canonical_Smiles>
CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C3CCC4(C)C(O)CCC4C13

> <MMDid>
37938

> <Molecular_Formula>
C34H55NO3

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.418194

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    1.3780   -1.3260    0.0000 C   0  0
    0.6630   -1.7380    0.0000 C   0  0
    0.6630   -2.5630    0.0000 O   0  0
   -0.0510   -1.3260    0.0000 N   0  0
   -0.0510   -0.5010    0.0000 C   0  0
    0.6630   -0.0880    0.0000 N   0  0
    0.6630    0.7370    0.0000 C   0  0
   -0.0510    1.1490    0.0000 C   0  0
   -0.0510    1.9740    0.0000 C   0  0
    0.6630    2.3870    0.0000 O   0  0
   -0.7660    0.7370    0.0000 C   0  0
   -1.4800    1.1490    0.0000 O   0  0
   -0.7660   -0.0880    0.0000 C   0  0
   -1.4800   -0.5010    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03861

> <Synonyms>
(2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium

> <Origin>
Drug

> <PreferredName>
(2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium

> <Canonical_Smiles>
CC(=O)NC1NCC(CO)C(O)C1O

> <MMDid>
37939

> <Molecular_Formula>
C8H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.111008

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
    0.9290   -1.6910    0.0000 O   0  0
    0.2140   -1.2790    0.0000 C   0  0
    0.2140   -0.4540    0.0000 C   0  0
    0.9290   -0.0410    0.0000 O   0  0
    0.9290    0.7840    0.0000 N   0  0
    0.2140    1.1960    0.0000 C   0  0
   -0.5000    0.7840    0.0000 C   0  0
   -1.2150    1.1960    0.0000 O   0  0
   -0.5000   -0.0410    0.0000 C   0  0
   -1.2150   -0.4540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03862

> <Synonyms>
Tetrahydrooxazine

> <Origin>
Drug

> <PreferredName>
Tetrahydrooxazine

> <Canonical_Smiles>
OCC1ONCC(O)C1O

> <MMDid>
37940

> <Molecular_Formula>
C5H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.068809

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.5360   -1.8220    0.0000 C   0  0
    0.1790   -1.4090    0.0000 O   0  0
    0.1790   -0.5840    0.0000 C   0  0
    0.8930   -0.1720    0.0000 C   0  0
    1.6080   -0.5840    0.0000 O   0  0
    0.8930    0.6530    0.0000 O   0  0
    0.1790    1.0660    0.0000 C   0  0
    0.1790    1.8910    0.0000 C   0  0
   -0.5360    0.6530    0.0000 C   0  0
   -1.2500    1.0660    0.0000 O   0  0
   -0.5360   -0.1720    0.0000 C   0  0
   -1.2500   -0.5840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB03863
DB04515

> <Synonyms>
2-O-Methyl Fucose
6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose

> <Origin>
Drug
Drug

> <PreferredName>
2-O-Methyl Fucose

> <Canonical_Smiles>
COC1C(O)OC(C)C(O)C1O

> <MMDid>
37941

> <Molecular_Formula>
C7H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.084125

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    4.1590    0.8830    0.0000 N   0  0
    3.4440    1.2950    0.0000 C   0  0
    3.4440    2.1200    0.0000 N   0  3
    2.7300    0.8830    0.0000 C   0  0
    2.0150    1.2950    0.0000 C   0  0
    1.3010    0.8830    0.0000 C   0  0
    0.5160    1.1380    0.0000 C   0  0
    0.0310    0.4700    0.0000 C   0  0
    0.5160   -0.1970    0.0000 N   0  0
    1.3010    0.0580    0.0000 C   0  0
    2.0150   -0.3550    0.0000 C   0  0
    2.7300    0.0580    0.0000 C   0  0
    3.4440   -0.3550    0.0000 Cl  0  0
   -0.7940    0.4700    0.0000 C   0  0
   -1.2060    1.1850    0.0000 C   0  0
   -2.0310    1.1850    0.0000 C   0  0
   -2.4440    0.4700    0.0000 C   0  0
   -2.0310   -0.2440    0.0000 C   0  0
   -1.2060   -0.2440    0.0000 C   0  0
   -0.7940   -0.9590    0.0000 O   0  0
   -2.4440   -0.9590    0.0000 C   0  0
   -3.2690   -0.9590    0.0000 C   0  0
   -3.6810   -1.6730    0.0000 C   0  0
   -3.2690   -2.3880    0.0000 C   0  0
   -2.4440   -2.3880    0.0000 C   0  0
   -2.0310   -1.6730    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03865

> <Synonyms>
6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine

> <Origin>
Drug

> <PreferredName>
6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4

> <MMDid>
37942

> <Molecular_Formula>
C21H17ClN3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
362.10656371

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    2.2990   -5.2800    0.0000 C   0  0
    1.7470   -4.6680    0.0000 C   0  0
    2.0030   -3.8840    0.0000 C   0  0
    1.4480   -3.2730    0.0000 C   0  0
    1.7120   -2.4910    0.0000 C   0  0
    1.1470   -1.8890    0.0000 C   0  0
    0.3360   -2.0450    0.0000 O   0  0
    0.0890   -2.8320    0.0000 O   0  0
    1.4530   -1.1230    0.0000 C   0  0
    0.8310   -0.5790    0.0000 C   0  0
    1.1680    0.1820    0.0000 C   0  0
    1.9490    0.3730    0.0000 C   0  0
    2.1560    1.1570    0.0000 C   0  0
    1.4790    1.5920    0.0000 C   0  0
    0.7950    1.5400    0.0000 O   0  0
    1.1760    0.6960    0.0000 O   0  0
    0.7530    0.9650    0.0000 C   0  0
   -0.1330    0.9440    0.0000 C   0  0
   -0.6860    1.5900    0.0000 C   0  0
   -1.5160    1.6880    0.0000 C   0  0
   -1.8640    2.4400    0.0000 C   0  0
   -2.6890    2.4060    0.0000 C   0  0
   -3.0900    3.1270    0.0000 C   0  0
   -3.9150    3.1220    0.0000 C   0  0
   -4.3250    2.4060    0.0000 O   0  0
   -4.3250    3.8370    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 17  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03866

> <Synonyms>
Prostaglandin G2

> <Origin>
Drug

> <PreferredName>
Prostaglandin G2

> <Canonical_Smiles>
CCCCCC(OO)\C=C\C1C(C\C=C\CCCC(=O)O)C2CC1OO2

> <MMDid>
37943

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    1.4740   -1.0060    0.0000 N   0  0
    0.7590   -1.4180    0.0000 C   0  0
    0.0450   -1.0060    0.0000 C   0  0
    0.0450   -0.1800    0.0000 C   0  0
    0.7590    0.2320    0.0000 C   0  0
    0.7590    1.0570    0.0000 C   0  0
    0.0450    1.4700    0.0000 C   0  0
    0.0450    2.2940    0.0000 O   0  0
   -0.6700    1.0570    0.0000 C   0  0
   -0.6700    0.2320    0.0000 C   0  0
   -1.3840    1.4700    0.0000 N   0  3
   -2.0990    1.0570    0.0000 O   0  5
   -1.3840    2.2940    0.0000 O   0  0
    0.7590   -2.2430    0.0000 C   0  0
    0.0450   -2.6560    0.0000 O   0  0
    1.4740   -2.6560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  2  0
M  CHG  2  11   1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03867

> <Synonyms>
Meta-Nitro-Tyrosine

> <Origin>
Drug

> <PreferredName>
Meta-Nitro-Tyrosine

> <Canonical_Smiles>
NC(Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O

> <MMDid>
37944

> <Molecular_Formula>
C9H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.058973

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
    3.9560   -2.4010    0.0000 N   0  0
    3.2020   -2.7360    0.0000 C   0  0
    3.1160   -3.5570    0.0000 C   0  0
    3.7830   -4.0420    0.0000 O   0  0
    2.5350   -2.2520    0.0000 C   0  0
    1.7810   -2.5870    0.0000 O   0  0
    2.6210   -1.4310    0.0000 N   0  0
    1.9540   -0.9460    0.0000 S   0  0
    2.4380   -0.2790    0.0000 O   0  0
    1.4690   -1.6140    0.0000 O   0  0
    1.2860   -0.4610    0.0000 O   0  0
    0.5320   -0.7970    0.0000 C   0  0
   -0.1350   -0.3120    0.0000 C   0  0
   -0.1350    0.5130    0.0000 O   0  0
   -0.9200    0.7680    0.0000 C   0  0
   -1.4050    0.1010    0.0000 C   0  0
   -2.2300    0.1010    0.0000 O   0  0
   -0.9200   -0.5670    0.0000 C   0  0
   -1.1750   -1.3520    0.0000 O   0  0
   -1.1750    1.5530    0.0000 N   0  0
   -0.6900    2.2200    0.0000 C   0  0
   -1.1750    2.8880    0.0000 N   0  0
   -1.9590    2.6330    0.0000 C   0  0
   -2.6740    3.0450    0.0000 C   0  0
   -2.6740    3.8700    0.0000 N   0  0
   -3.3880    2.6330    0.0000 N   0  0
   -3.3880    1.8080    0.0000 C   0  0
   -2.6740    1.3950    0.0000 N   0  0
   -1.9590    1.8080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 20 21  1  0
 20 29  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 29  2  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03869

> <Synonyms>
5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine

> <Origin>
Drug

> <PreferredName>
5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine

> <Canonical_Smiles>
NC(CO)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
37945

> <Molecular_Formula>
C13H19N7O8S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.101584

$$$$

  SciTegic01210911002D

 19 20  0  0  1  0            999 V2000
   -1.1490   -2.1970    0.0000 O   0  0
   -1.7010   -1.5840    0.0000 C   0  0
   -1.4460   -0.8000    0.0000 C   0  0
   -0.6620   -0.5450    0.0000 O   0  0
   -0.6620    0.2800    0.0000 C   0  0
    0.0060    0.7650    0.0000 O   0  0
    0.7600    0.4300    0.0000 C   0  0
    0.8460   -0.3910    0.0000 C   0  0
    0.1780   -0.8760    0.0000 O   0  0
    1.6000   -0.7260    0.0000 C   0  0
    2.2670   -0.2410    0.0000 O   0  0
    2.1810    0.5790    0.0000 C   0  0
    2.8480    1.0640    0.0000 O   0  0
    1.4270    0.9150    0.0000 C   0  0
    1.3410    1.7350    0.0000 O   0  0
   -1.4460    0.5350    0.0000 C   0  0
   -1.7010    1.3200    0.0000 O   0  0
   -1.9310   -0.1320    0.0000 C   0  0
   -2.7560   -0.1320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 18  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03870

> <Synonyms>
Ara-Alpha(1,3)-Xyl

> <Origin>
Drug

> <PreferredName>
Ara-Alpha(1,3)-Xyl

> <Canonical_Smiles>
OCC1OC(OC2C(O)COC(O)C2O)C(O)C1O

> <MMDid>
37946

> <Molecular_Formula>
C10H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.095085

$$$$

  SciTegic01210911002D

  9  9  0  0  1  0            999 V2000
    0.0000   -1.4670    0.0000 C   0  0
    0.0000   -0.6420    0.0000 C   0  0
    0.7140   -0.2290    0.0000 O   0  0
    0.7140    0.5960    0.0000 C   0  0
    1.4290    1.0080    0.0000 O   0  0
    0.0000    1.0080    0.0000 C   0  0
   -0.7140    0.5960    0.0000 C   0  0
   -0.7140   -0.2290    0.0000 C   0  0
   -1.4290   -0.6420    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03872

> <Synonyms>
2,3-Dideoxyfucose

> <Origin>
Drug

> <PreferredName>
2,3-Dideoxyfucose

> <Canonical_Smiles>
CC1OC(O)CCC1O

> <MMDid>
37947

> <Molecular_Formula>
C6H12O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.078645

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    2.4970   -2.7560    0.0000 C   0  0
    2.2530   -1.9670    0.0000 C   0  0
    2.0100   -2.7560    0.0000 C   0  0
    2.9680   -1.5550    0.0000 C   0  0
    2.9680   -0.7300    0.0000 C   0  0
    2.2530   -0.3170    0.0000 C   0  0
    2.0100    0.4710    0.0000 C   0  0
    2.4970    0.4710    0.0000 C   0  0
    1.5390   -0.7300    0.0000 C   0  0
    0.8240   -0.3170    0.0000 C   0  0
    0.1100   -0.7300    0.0000 C   0  0
   -0.6050   -0.3170    0.0000 N   0  0
   -0.6050    0.5080    0.0000 C   0  0
    0.1100    0.9200    0.0000 O   0  0
   -1.3190    0.9200    0.0000 C   0  0
   -1.3190    1.7450    0.0000 C   0  0
   -2.0340    2.1580    0.0000 C   0  0
   -2.7480    1.7450    0.0000 C   0  0
   -2.7480    0.9200    0.0000 C   0  0
   -2.0340    0.5080    0.0000 C   0  0
   -3.4620    2.1580    0.0000 C   0  0
   -4.1770    1.7450    0.0000 O   0  0
   -3.4620    2.9830    0.0000 O   0  0
    0.1100   -1.5550    0.0000 C   0  0
    0.8240   -1.9670    0.0000 C   0  0
    1.5390   -1.5550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 26  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 26  2  0
 10 11  2  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03873

> <Synonyms>
N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid

> <Origin>
Drug

> <PreferredName>
N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid

> <Canonical_Smiles>
CC1(C)C=CC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(=O)O)ccc12

> <MMDid>
37948

> <Molecular_Formula>
C22H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.167794

$$$$

  SciTegic01210911002D

 30 29  0  0  0  0            999 V2000
   -7.4740   -1.2190    0.0000 C   0  0
   -7.4940   -0.3940    0.0000 N   0  0
   -8.2190    0.0000    0.0000 C   0  0
   -6.7900    0.0360    0.0000 C   0  0
   -6.0660   -0.3590    0.0000 C   0  0
   -5.3620    0.0720    0.0000 C   0  0
   -4.6370   -0.3230    0.0000 C   0  0
   -4.6170   -1.1480    0.0000 C   0  0
   -3.9340    0.1080    0.0000 C   0  0
   -3.2090   -0.2870    0.0000 C   0  0
   -2.5050    0.1430    0.0000 C   0  0
   -1.7800   -0.2510    0.0000 C   0  0
   -1.7600   -1.0760    0.0000 C   0  0
   -1.0760    0.1790    0.0000 C   0  0
   -0.3520   -0.2150    0.0000 C   0  0
    0.3520    0.2150    0.0000 C   0  0
    1.0760   -0.1790    0.0000 C   0  0
    1.7800    0.2510    0.0000 C   0  0
    1.7600    1.0760    0.0000 C   0  0
    2.5050   -0.1430    0.0000 C   0  0
    3.2090    0.2870    0.0000 C   0  0
    3.9340   -0.1080    0.0000 C   0  0
    4.6370    0.3230    0.0000 C   0  0
    4.6170    1.1480    0.0000 C   0  0
    5.3620   -0.0720    0.0000 C   0  0
    6.0660    0.3590    0.0000 C   0  0
    6.7900   -0.0360    0.0000 C   0  0
    7.4940    0.3940    0.0000 C   0  0
    7.4740    1.2190    0.0000 C   0  0
    8.2190    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03874

> <Synonyms>
(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine

> <Origin>
Drug

> <PreferredName>
(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine

> <Canonical_Smiles>
CN(C)CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C

> <MMDid>
37949

> <Molecular_Formula>
C29H51N

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.402149

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    2.0350   -0.7140    0.0000 N   0  0
    1.6230    0.0000    0.0000 C   0  0
    2.0350    0.7140    0.0000 N   0  3
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 S   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 N   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03876

> <Synonyms>
Thieno[2,3-B]Pyridine-2-Carboxamidine

> <Origin>
Drug

> <PreferredName>
Thieno[2,3-B]Pyridine-2-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1cc2cccnc2s1

> <MMDid>
37950

> <Molecular_Formula>
C8H8N3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
178.044442

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
    0.9700   -2.8470    0.0000 C   0  0
    0.9700   -2.0220    0.0000 C   0  0
    0.2550   -1.6090    0.0000 N   0  0
    0.2550   -0.7840    0.0000 C   0  0
    0.9700   -0.3720    0.0000 C   0  0
    0.9700    0.4530    0.0000 N   0  0
    1.6840    0.8660    0.0000 C   0  0
    2.3980    0.4530    0.0000 C   0  0
    3.1130    0.8660    0.0000 O   0  0
    3.8270    0.4530    0.0000 C   0  0
    0.2550    0.8660    0.0000 S   0  0
    0.0110    1.6540    0.0000 O   0  0
    0.4990    1.6540    0.0000 O   0  0
   -0.4590    0.4530    0.0000 C   0  0
   -1.2440    0.7080    0.0000 S   0  0
   -1.7290    0.0410    0.0000 C   0  0
   -1.2440   -0.6270    0.0000 C   0  0
   -0.4590   -0.3720    0.0000 C   0  0
   -2.5540    0.0410    0.0000 S   0  0
   -2.5540   -0.7840    0.0000 N   0  0
   -2.5540    0.8660    0.0000 O   0  0
   -3.3790    0.0410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 14 18  2  0
 15 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03877

> <Synonyms>
AL4623

> <Origin>
Drug

> <PreferredName>
AL4623

> <Canonical_Smiles>
CCNC1CN(CCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
37951

> <Molecular_Formula>
C11H19N3O5S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.048685

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    1.4540   -2.2620    0.0000 C   0  0
    1.4540   -1.4370    0.0000 C   0  0
    2.1680   -1.0240    0.0000 C   0  0
    2.1680   -0.1990    0.0000 C   0  0
    1.4540    0.2130    0.0000 C   0  0
    1.4540    1.0380    0.0000 N   0  0
    2.1680    1.4510    0.0000 C   0  0
    2.8820    1.0380    0.0000 O   0  0
    2.1680    2.2760    0.0000 C   0  0
    2.8820    2.6880    0.0000 C   0  0
    2.8820    3.5130    0.0000 C   0  0
    2.1680    3.9260    0.0000 C   0  0
    1.4540    3.5130    0.0000 N   0  0
    1.4540    2.6880    0.0000 C   0  0
    0.7390   -0.1990    0.0000 C   0  0
    0.7390   -1.0240    0.0000 C   0  0
    0.0250   -1.4370    0.0000 N   0  0
   -0.6900   -1.0240    0.0000 C   0  0
   -0.6900   -0.1990    0.0000 N   0  0
   -1.4040    0.2130    0.0000 C   0  0
   -2.1190   -0.1990    0.0000 C   0  0
   -2.1190   -1.0240    0.0000 C   0  0
   -1.4040   -1.4370    0.0000 N   0  0
   -2.8330   -1.4370    0.0000 C   0  0
   -3.5480   -1.0240    0.0000 C   0  0
   -4.2620   -1.4370    0.0000 C   0  0
   -4.2620   -2.2620    0.0000 C   0  0
   -3.5480   -2.6740    0.0000 N   0  0
   -2.8330   -2.2620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 15  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 29  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03878

> <Synonyms>
N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

> <Origin>
Drug

> <PreferredName>
N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

> <Canonical_Smiles>
Cc1ccc(NC(=O)c2cccnc2)cc1Nc3nccc(n3)c4cccnc4

> <MMDid>
37952

> <Molecular_Formula>
C22H18N6O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.154209

$$$$

  SciTegic01210911002D

 32 33  0  0  1  0            999 V2000
   -1.4600   -2.7580    0.0000 C   0  0
   -0.6530   -2.5870    0.0000 N   0  0
   -0.3980   -1.8020    0.0000 C   0  0
   -0.9500   -1.1890    0.0000 O   0  0
    0.4090   -1.6310    0.0000 C   0  0
    0.9610   -2.2440    0.0000 C   0  0
    0.7060   -3.0280    0.0000 C   0  0
   -0.1010   -3.2000    0.0000 C   0  0
   -0.3560   -3.9850    0.0000 C   0  0
    0.1960   -4.5980    0.0000 C   0  0
    1.0030   -4.4260    0.0000 C   0  0
    1.2580   -3.6420    0.0000 C   0  0
    0.6640   -0.8460    0.0000 N   0  0
    0.1120   -0.2330    0.0000 C   0  0
   -0.6950   -0.4050    0.0000 O   0  0
    0.3670    0.5520    0.0000 C   0  0
    1.1740    0.7230    0.0000 C   0  0
    1.4290    1.5080    0.0000 C   0  0
    0.8770    2.1210    0.0000 C   0  0
    2.2360    1.6790    0.0000 C   0  0
   -0.1850    1.1650    0.0000 C   0  0
    0.0700    1.9490    0.0000 C   0  0
   -0.4820    2.5620    0.0000 S   0  0
   -0.2270    3.3470    0.0000 C   0  0
    0.5580    3.6020    0.0000 S   0  0
    0.5580    4.4270    0.0000 C   0  0
   -0.2270    4.6820    0.0000 C   0  0
   -0.7120    4.0140    0.0000 C   0  0
   -0.9920    0.9930    0.0000 C   0  0
   -1.2470    0.2080    0.0000 O   0  0
   -1.5440    1.6060    0.0000 N   0  0
   -2.3510    1.4350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 28  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03880

> <Synonyms>
Batimastat

> <Origin>
Drug

> <PreferredName>
Batimastat

> <Canonical_Smiles>
CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc2cccs2)C(=O)NO

> <MMDid>
37953

> <Molecular_Formula>
C23H31N3O4S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.175599

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
    3.1990   -1.9910    0.0000 C   0  0
    2.5310   -1.5060    0.0000 S   0  0
    1.7770   -1.8420    0.0000 C   0  0
    1.1100   -1.3570    0.0000 C   0  0
    1.1100   -0.5320    0.0000 N   0  3
    0.3250   -0.2770    0.0000 C   0  0
   -0.1600   -0.9440    0.0000 C   0  0
   -0.9840   -0.9440    0.0000 O   0  0
    0.3250   -1.6120    0.0000 C   0  0
    0.0700   -2.3960    0.0000 O   0  0
    0.0700    0.5080    0.0000 C   0  0
    0.5550    1.1750    0.0000 C   0  0
    0.0700    1.8430    0.0000 N   0  0
   -0.7140    1.5880    0.0000 C   0  0
   -1.4290    2.0000    0.0000 C   0  0
   -1.4290    2.8250    0.0000 O   0  0
   -2.1430    1.5880    0.0000 N   0  0
   -2.1430    0.7630    0.0000 C   0  0
   -1.4290    0.3500    0.0000 N   0  0
   -0.7140    0.7630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  2  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03881

> <Synonyms>
MT-Immucillin-H

> <Origin>
Drug

> <PreferredName>
MT-Immucillin-H

> <Canonical_Smiles>
CSCC1[NH2+]C(C(O)C1O)c2c[nH]c3C(=O)NC=Nc23

> <MMDid>
37954

> <Molecular_Formula>
C12H17N4O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
297.102686

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
   -1.8790   -3.7120    0.0000 O   0  0
   -1.1640   -3.3000    0.0000 C   0  0
   -1.1640   -2.4750    0.0000 C   0  0
   -1.8790   -2.0620    0.0000 O   0  0
   -0.4500   -2.0620    0.0000 C   0  0
    0.2650   -2.4750    0.0000 O   0  0
   -0.4500   -1.2380    0.0000 C   0  0
   -1.1640   -0.8250    0.0000 O   0  0
    0.2650   -0.8250    0.0000 C   0  0
    0.2650    0.0000    0.0000 N   0  0
    0.9790    0.4120    0.0000 C   0  0
    1.6940    0.0000    0.0000 O   0  0
    0.9790    1.2380    0.0000 C   0  0
    0.2650    1.6500    0.0000 N   0  0
   -0.4500    1.2380    0.0000 C   0  0
   -0.4500    0.4120    0.0000 C   0  0
   -1.1640    0.0000    0.0000 N   0  0
   -1.8790    0.4120    0.0000 C   0  0
   -2.5930    0.0000    0.0000 O   0  0
   -1.8790    1.2380    0.0000 N   0  0
   -1.1640    1.6500    0.0000 C   0  0
   -1.1640    2.4750    0.0000 O   0  0
    1.6940    1.6500    0.0000 C   0  0
    2.4080    1.2380    0.0000 C   0  0
    3.1220    1.6500    0.0000 C   0  0
    3.1220    2.4750    0.0000 O   0  0
    3.8370    1.2380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 23  1  0
 14 15  1  0
 15 16  2  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03883

> <Synonyms>
Carboxyethyllumazine

> <Origin>
Drug

> <PreferredName>
Carboxyethyllumazine

> <Canonical_Smiles>
OCC(O)C(O)C(O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(=O)O

> <MMDid>
37955

> <Molecular_Formula>
C14H18N4O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.107381

$$$$

  SciTegic01210911002D

 31 32  0  0  1  0            999 V2000
    0.7840   -4.4180    0.0000 N   0  0
    1.4980   -4.0050    0.0000 C   0  0
    1.4980   -3.1800    0.0000 C   0  0
    0.7840   -2.7680    0.0000 C   0  0
    0.7840   -1.9430    0.0000 C   0  0
    1.4980   -1.5300    0.0000 O   0  0
    0.0690   -1.5300    0.0000 N   0  0
    0.0690   -0.7050    0.0000 C   0  0
   -0.6450   -0.2930    0.0000 C   0  0
   -0.6450    0.5320    0.0000 S   0  0
   -1.3600    0.9450    0.0000 C   0  0
   -1.3600    1.7700    0.0000 C   0  0
   -0.6450    2.1820    0.0000 C   0  0
   -0.6450    3.0070    0.0000 C   0  0
   -1.3600    3.4200    0.0000 C   0  0
   -2.0740    3.0070    0.0000 C   0  0
   -2.7890    3.4200    0.0000 C   0  0
   -3.5030    3.0070    0.0000 C   0  0
   -3.5030    2.1820    0.0000 C   0  0
   -2.7890    1.7700    0.0000 C   0  0
   -2.0740    2.1820    0.0000 C   0  0
    0.7840   -0.2930    0.0000 C   0  0
    1.4980   -0.7050    0.0000 O   0  0
    0.7840    0.5320    0.0000 N   0  0
    1.4980    0.9450    0.0000 C   0  0
    1.4980    1.7700    0.0000 C   0  0
    0.7840    2.1820    0.0000 O   0  0
    2.2130    2.1820    0.0000 O   0  0
    2.2130   -4.4180    0.0000 C   0  0
    2.9270   -4.0050    0.0000 O   0  0
    2.2130   -5.2430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 21  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 21  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03885

> <Synonyms>
1-Menaphthyl Glutathione Conjugate

> <Origin>
Drug

> <PreferredName>
1-Menaphthyl Glutathione Conjugate

> <Canonical_Smiles>
NC(CCC(=O)NC(CSCc1cccc2ccccc12)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37956

> <Molecular_Formula>
C21H25N3O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.146408

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    1.8750   -0.0510    0.0000 N   0  0
    1.8750    0.7740    0.0000 C   0  0
    2.5890    1.1870    0.0000 N   0  0
    2.5890    2.0120    0.0000 C   0  0
    1.8750    2.4240    0.0000 N   0  0
    1.1600    2.0120    0.0000 C   0  0
    0.3760    2.2670    0.0000 N   0  0
   -0.1090    1.5990    0.0000 C   0  0
    0.3760    0.9320    0.0000 N   0  0
    0.1210    0.1470    0.0000 C   0  0
   -0.6640   -0.1080    0.0000 O   0  0
   -0.6640   -0.9330    0.0000 C   0  0
   -1.3310   -1.4180    0.0000 C   0  0
   -2.0850   -1.0820    0.0000 O   0  0
   -2.7520   -1.5670    0.0000 P   0  0
   -2.2670   -2.2340    0.0000 O   0  0
   -3.2370   -0.8990    0.0000 O   0  0
   -3.4200   -2.0520    0.0000 O   0  0
    0.1210   -1.1880    0.0000 C   0  0
    0.3760   -1.9720    0.0000 O   0  0
    0.6060   -0.5200    0.0000 C   0  0
    1.4310   -0.5200    0.0000 O   0  0
    1.1600    1.1870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 23  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 23  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03887

> <Synonyms>
Alpha-Adenosine Monophosphate

> <Origin>
Drug

> <PreferredName>
Alpha-Adenosine Monophosphate

> <Canonical_Smiles>
Nc1ncnc2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c12

> <MMDid>
37957

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   -5.0460    0.0960    0.0000 C   0  0
   -5.0460   -0.7290    0.0000 N   0  0
   -4.3320   -1.1410    0.0000 C   0  0
   -3.6170   -0.7290    0.0000 C   0  0
   -2.9030   -1.1410    0.0000 C   0  0
   -2.1880   -0.7290    0.0000 C   0  0
   -1.4740   -1.1410    0.0000 C   0  0
   -0.7590   -0.7290    0.0000 C   0  0
   -0.0450   -1.1410    0.0000 O   0  0
    0.6700   -0.7290    0.0000 C   0  0
    0.6700    0.0960    0.0000 C   0  0
    1.3840    0.5090    0.0000 C   0  0
    2.0980    0.0960    0.0000 C   0  0
    2.0980   -0.7290    0.0000 C   0  0
    1.3840   -1.1410    0.0000 C   0  0
    2.8830   -0.9840    0.0000 N   0  0
    3.1380   -1.7680    0.0000 C   0  0
    3.3680   -0.3160    0.0000 N   0  0
    2.8830    0.3510    0.0000 C   0  0
    3.1380    1.1360    0.0000 C   0  0
    3.9450    1.3070    0.0000 C   0  0
    4.2000    2.0920    0.0000 C   0  0
    3.6480    2.7050    0.0000 C   0  0
    3.9030    3.4900    0.0000 Br  0  0
    2.8410    2.5330    0.0000 C   0  0
    2.5860    1.7490    0.0000 C   0  0
   -5.7610   -1.1410    0.0000 C   0  0
   -6.4750   -0.7290    0.0000 C   0  0
   -7.1900   -1.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 27  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 19  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 27 28  1  0
 28 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03888

> <Synonyms>
Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine

> <Origin>
Drug

> <PreferredName>
Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine

> <Canonical_Smiles>
CN(CCCCCCOc1ccc2c(nn(C)c2c1)c3ccc(Br)cc3)CC=C

> <MMDid>
37958

> <Molecular_Formula>
C24H30BrN3O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.1572246

$$$$

  SciTegic01210911002D

 31 31  0  0  1  0            999 V2000
    3.1110   -2.6480    0.0000 N   0  0
    2.3970   -3.0600    0.0000 C   0  0
    1.6820   -2.6480    0.0000 C   0  0
    1.6820   -1.8230    0.0000 C   0  0
    0.9680   -1.4100    0.0000 C   0  0
    0.2540   -1.8230    0.0000 O   0  0
    0.9680   -0.5860    0.0000 N   0  0
    0.2540   -0.1730    0.0000 C   0  0
    0.2540    0.6520    0.0000 C   0  0
   -0.4610    1.0640    0.0000 S   0  0
   -0.4610    1.8900    0.0000 C   0  0
    0.2540    2.3020    0.0000 O   0  0
   -1.1750    2.3020    0.0000 N   0  0
   -1.8900    1.8900    0.0000 O   0  0
   -1.1750    3.1270    0.0000 C   0  0
   -0.4610    3.5400    0.0000 C   0  0
   -0.4610    4.3640    0.0000 C   0  0
   -1.1750    4.7770    0.0000 C   0  0
   -1.1750    5.6020    0.0000 Br  0  0
   -1.8900    4.3640    0.0000 C   0  0
   -1.8900    3.5400    0.0000 C   0  0
   -0.4610   -0.5860    0.0000 C   0  0
   -1.1750   -0.1730    0.0000 O   0  0
   -0.4610   -1.4100    0.0000 N   0  0
   -1.1750   -1.8230    0.0000 C   0  0
   -1.1750   -2.6480    0.0000 C   0  0
   -0.4610   -3.0600    0.0000 O   0  0
   -1.8900   -3.0600    0.0000 O   0  0
    2.3970   -3.8860    0.0000 C   0  0
    1.6820   -4.2980    0.0000 O   0  0
    3.1110   -4.2980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 29  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 22  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03889

> <Synonyms>
S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione

> <Origin>
Drug

> <PreferredName>
S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSC(O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
37959

> <Molecular_Formula>
C17H23BrN4O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.0419996

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    2.1040   -1.7310    0.0000 C   0  0
    1.2970   -1.9030    0.0000 C   0  0
    1.0420   -2.6870    0.0000 C   0  0
    0.7450   -1.2900    0.0000 C   0  0
   -0.0620   -1.4610    0.0000 C   0  0
   -0.3170   -2.2460    0.0000 O   0  0
    1.0000   -0.5050    0.0000 C   0  0
    1.7850   -0.2500    0.0000 C   0  0
    1.7850    0.5750    0.0000 C   0  0
    1.0000    0.8300    0.0000 C   0  0
    0.5150    0.1620    0.0000 N   0  0
   -0.3100    0.1620    0.0000 C   0  0
   -0.7220   -0.5520    0.0000 O   0  0
   -0.7220    0.8770    0.0000 C   0  0
   -1.5480    0.8770    0.0000 C   0  0
   -1.9600    1.5910    0.0000 C   0  0
   -2.7850    1.5910    0.0000 N   0  0
   -3.1980    2.3060    0.0000 C   0  0
   -4.0220    2.3060    0.0000 C   0  0
   -4.4350    1.5910    0.0000 C   0  0
   -4.0220    0.8770    0.0000 C   0  0
   -3.1980    0.8770    0.0000 C   0  0
    2.4520   -0.7350    0.0000 N   0  0
    3.2060   -0.4000    0.0000 S   0  0
    2.8700    0.3540    0.0000 C   0  0
    3.5410   -1.1530    0.0000 O   0  0
    3.9590   -0.0640    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03890

> <Synonyms>
N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide

> <Origin>
Drug

> <PreferredName>
N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide

> <Canonical_Smiles>
CC(C)C(C=O)C1C(CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C

> <MMDid>
37960

> <Molecular_Formula>
C19H33N3O4S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.219178

$$$$

  SciTegic01210911002D

 42 43  0  0  1  0            999 V2000
   -2.9210    3.2410    0.0000 C   0  0
   -2.9210    2.4160    0.0000 C   0  0
   -3.6350    2.0040    0.0000 C   0  0
   -2.2060    2.0040    0.0000 C   0  0
   -1.4920    2.4160    0.0000 C   0  0
   -1.4920    3.2410    0.0000 N   0  0
   -2.2060    3.6540    0.0000 C   0  0
   -3.0310    3.6540    0.0000 O   0  0
   -2.2060    4.4790    0.0000 O   0  0
   -2.9210    4.8910    0.0000 C   0  0
   -2.9210    5.7160    0.0000 C   0  0
   -2.2060    6.1290    0.0000 C   0  0
   -2.2060    6.9540    0.0000 C   0  0
   -2.9210    7.3660    0.0000 C   0  0
   -3.6350    6.9540    0.0000 C   0  0
   -3.6350    6.1290    0.0000 C   0  0
   -0.7770    2.0040    0.0000 C   0  0
   -0.0630    2.4160    0.0000 O   0  0
   -0.7770    1.1790    0.0000 N   0  0
   -0.0630    0.7660    0.0000 N   0  0
   -0.0630   -0.0590    0.0000 C   0  0
   -0.7770   -0.4710    0.0000 O   0  0
    0.6520   -0.4710    0.0000 N   0  0
    0.6520   -1.2960    0.0000 N   0  0
    1.3660   -1.7090    0.0000 C   0  0
    2.0810   -1.2960    0.0000 O   0  0
    1.3660   -2.5340    0.0000 C   0  0
    0.6520   -2.9460    0.0000 C   0  0
    0.6520   -3.7710    0.0000 C   0  0
    1.3660   -4.1840    0.0000 C   0  0
   -0.0630   -4.1840    0.0000 C   0  0
    2.0810   -2.9460    0.0000 N   0  0
    2.0810   -3.7710    0.0000 C   0  0
    1.2560   -3.7710    0.0000 O   0  0
    2.7950   -4.1840    0.0000 O   0  0
    2.7950   -5.0090    0.0000 C   0  0
    3.5100   -5.4210    0.0000 C   0  0
    3.5100   -6.2460    0.0000 C   0  0
    4.2240   -6.6590    0.0000 C   0  0
    4.9380   -6.2460    0.0000 C   0  0
    4.9380   -5.4210    0.0000 C   0  0
    4.2240   -5.0090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 42  2  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03891

> <Synonyms>
1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide

> <Origin>
Drug

> <PreferredName>
1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide

> <Canonical_Smiles>
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

> <MMDid>
37961

> <Molecular_Formula>
C29H40N6O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.295849

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
   -2.2460   -0.9840    0.0000 N   0  0
   -2.2020   -0.1600    0.0000 C   0  0
   -1.4670    0.2150    0.0000 C   0  0
   -0.7760   -0.2350    0.0000 C   0  0
   -0.0400    0.1400    0.0000 C   0  0
    0.6520   -0.3100    0.0000 N   0  0
    1.3870    0.0650    0.0000 C   0  0
    1.4300    0.8890    0.0000 N   0  0
    2.0780   -0.3840    0.0000 N   0  3
    2.8140   -0.0100    0.0000 C   0  0
    3.5060   -0.4590    0.0000 C   0  0
    4.2410   -0.0850    0.0000 C   0  0
   -2.8940    0.2900    0.0000 C   0  0
   -2.8510    1.1140    0.0000 O   0  0
   -3.6290   -0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03892

> <Synonyms>
5-N-Allyl-Arginine

> <Origin>
Drug

> <PreferredName>
5-N-Allyl-Arginine

> <Canonical_Smiles>
NC(CCCNC(=[NH+]CC=C)N)C(=O)O

> <MMDid>
37962

> <Molecular_Formula>
C9H19N4O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
215.15135

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 N   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 S   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 C   0  0
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 N   0  3
    4.7600   -0.2020    0.0000 C   0  0
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 O   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  0
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  0
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03893

> <Synonyms>
Thionicotinamide-Adenine-Dinucleotide

> <Origin>
Drug

> <PreferredName>
Thionicotinamide-Adenine-Dinucleotide

> <Canonical_Smiles>
NC(=S)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
37963

> <Molecular_Formula>
C21H27N7O13P2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.086283

$$$$

  SciTegic01210911002D

 13 14  0  0  1  0            999 V2000
    1.9030   -2.5250    0.0000 C   0  0
    1.6480   -1.7410    0.0000 C   0  0
    1.3930   -0.9560    0.0000 C   0  0
    0.5860   -0.7850    0.0000 N   0  0
    0.3310    0.0000    0.0000 C   0  0
    0.8160    0.6670    0.0000 C   0  0
    0.3310    1.3350    0.0000 C   0  0
   -0.4540    1.0800    0.0000 C   0  0
   -1.1680    1.4920    0.0000 C   0  0
   -1.8820    1.0800    0.0000 C   0  0
   -1.8820    0.2550    0.0000 C   0  0
   -1.1680   -0.1580    0.0000 C   0  0
   -0.4540    0.2550    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03894

> <Synonyms>
N-Propargyl-1(S)-Aminoindan

> <Origin>
Drug

> <PreferredName>
N-Propargyl-1(S)-Aminoindan

> <Canonical_Smiles>
C#CCNC1CCc2ccccc12

> <MMDid>
37964

> <Molecular_Formula>
C12H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.104799

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   -1.0860   -3.4980    0.0000 C   0  0
   -0.3720   -3.0860    0.0000 N   0  0
    0.3430   -3.4980    0.0000 C   0  0
   -0.3720   -2.2600    0.0000 C   0  0
    0.3430   -1.8480    0.0000 C   0  0
    0.3430   -1.0230    0.0000 C   0  0
   -0.3720   -0.6100    0.0000 C   0  0
   -1.0860   -1.0230    0.0000 C   0  0
   -1.0860   -1.8480    0.0000 C   0  0
   -0.3720    0.2140    0.0000 C   0  0
   -1.0860    0.6270    0.0000 C   0  0
   -1.0860    1.4520    0.0000 C   0  0
   -1.8000    1.8640    0.0000 C   0  0
   -2.5150    1.4520    0.0000 C   0  0
   -2.5150    0.6270    0.0000 C   0  0
   -1.8000    0.2140    0.0000 C   0  0
    0.3430    0.6270    0.0000 C   0  0
    1.0570    0.2140    0.0000 C   0  0
    1.7720    0.6270    0.0000 C   0  0
    1.7720    1.4520    0.0000 C   0  0
    1.0570    1.8640    0.0000 C   0  0
    0.3430    1.4520    0.0000 C   0  0
    2.4860    1.8640    0.0000 N   0  3
    2.4860    2.6900    0.0000 C   0  0
    3.2010    1.4520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 17  2  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 23  2  0
 21 22  2  0
 23 24  1  0
 23 25  1  0
M  CHG  1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03895

> <Synonyms>
Malachite Green

> <Origin>
Drug

> <PreferredName>
Malachite Green

> <Canonical_Smiles>
CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3

> <MMDid>
37965

> <Molecular_Formula>
C23H25N2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
329.202322

$$$$

  SciTegic01210911002D

 13 13  0  0  1  0            999 V2000
    2.0000   -1.7500    0.0000 Cl  0  0
    3.7320   -2.7500    0.0000 O   0  0
    4.5980    2.7500    0.0000 O   0  0
    5.4640    1.2500    0.0000 O   0  0
    2.8660    1.7500    0.0000 N   0  0
    3.7320    1.2500    0.0000 C   0  0  1  0  0  0
    3.7320    0.2500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
  1 10  1  0
  2 12  1  0
  3 13  1  0
  4 13  2  0
  6  5  1  6
  6  7  1  0
  6 13  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03898

> <Synonyms>
3-Chloro-4-Hydroxyphenylglycine

> <Origin>
Drug

> <PreferredName>
3-Chloro-4-Hydroxyphenylglycine

> <Canonical_Smiles>
N[C@H](C(=O)O)c1ccc(O)c(Cl)c1

> <MMDid>
37966

> <Molecular_Formula>
C8H8ClNO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.01927171

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   -1.0370   -3.7280    0.0000 C   0  0
   -0.4850   -3.1150    0.0000 C   0  0
   -0.7400   -2.3310    0.0000 C   0  0
   -0.1880   -1.7180    0.0000 C   0  0
   -0.4420   -0.9330    0.0000 N   0  0
    0.0420   -0.2660    0.0000 C   0  0
    0.8670   -0.2660    0.0000 C   0  0
    1.2800    0.4490    0.0000 C   0  0
    2.1050    0.4490    0.0000 C   0  0
    2.5170    1.1630    0.0000 C   0  0
    2.1050    1.8780    0.0000 C   0  0
    2.5170    2.5920    0.0000 O   0  0
    3.3420    2.5920    0.0000 C   0  0
    1.2800    1.8780    0.0000 C   0  0
    0.8670    1.1630    0.0000 C   0  0
   -0.4420    0.4020    0.0000 N   0  0
   -1.2270    0.1470    0.0000 C   0  0
   -1.9420    0.5590    0.0000 C   0  0
   -1.9420    1.3840    0.0000 N   0  0
   -2.6560    0.1470    0.0000 N   0  0
   -2.6560   -0.6780    0.0000 C   0  0
   -1.9420   -1.0910    0.0000 N   0  0
   -1.2270   -0.6780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  1  0
  6 16  2  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 14  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03899

> <Synonyms>
9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine

> <Origin>
Drug

> <PreferredName>
9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine

> <Canonical_Smiles>
CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13

> <MMDid>
37967

> <Molecular_Formula>
C17H21N5O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.17461

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.5830   -0.5830    0.0000 C   0  0
    0.5830    0.5830    0.0000 C   0  0
   -0.5830    0.5830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03900

> <Synonyms>
2-Methyl-2-Propanol

> <Origin>
Drug

> <PreferredName>
2-Methyl-2-Propanol

> <Canonical_Smiles>
CC(C)(C)O

> <MMDid>
37968

> <Molecular_Formula>
C4H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.073165

$$$$

  SciTegic01210911002D

  8  8  0  0  1  0            999 V2000
   -1.8130   -0.1180    0.0000 O   0  0
   -1.1790    0.4100    0.0000 C   0  0
   -0.4050    0.1250    0.0000 C   0  0
   -0.1800   -0.6690    0.0000 C   0  0
    0.6440   -0.7010    0.0000 C   0  0
    0.9290    0.0730    0.0000 C   0  0
    1.7230    0.2970    0.0000 O   0  0
    0.2810    0.5830    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03901

> <Synonyms>
5-Oxo-Pyrrolidine-2-Carbaldehyde

> <Origin>
Drug

> <PreferredName>
5-Oxo-Pyrrolidine-2-Carbaldehyde

> <Canonical_Smiles>
O=CC1CCC(=O)N1

> <MMDid>
37969

> <Molecular_Formula>
C5H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.047679

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    2.9010   -3.0900    0.0000 C   0  0
    2.9760   -2.2620    0.0000 N   0  0
    3.6810   -1.8220    0.0000 C   0  0
    2.2970   -1.7970    0.0000 C   0  0
    2.2990   -0.9760    0.0000 C   0  0
    1.5760   -0.5620    0.0000 C   0  0
    0.8680   -0.9700    0.0000 C   0  0
    0.1450   -0.5410    0.0000 C   0  0
   -0.5620   -1.0020    0.0000 C   0  0
   -1.2810   -0.6050    0.0000 C   0  0
   -1.9960   -1.0140    0.0000 C   0  0
   -1.9770   -1.8480    0.0000 C   0  0
   -1.2490   -2.2470    0.0000 C   0  0
   -0.5470   -1.8200    0.0000 C   0  0
    0.1700   -2.2220    0.0000 O   0  0
    0.8680   -1.8010    0.0000 C   0  0
    1.5880   -2.2110    0.0000 C   0  0
   -2.7800   -2.0760    0.0000 N   0  0
   -2.8100   -2.8900    0.0000 C   0  0
   -3.4800   -1.6460    0.0000 C   0  0
    0.0680    0.3560    0.0000 C   0  0
    0.8390    0.6600    0.0000 C   0  0
    0.9850    1.4640    0.0000 C   0  0
    0.3580    2.0010    0.0000 C   0  0
   -0.4220    1.7260    0.0000 C   0  0
   -0.5750    0.9130    0.0000 C   0  0
   -1.4210    0.9960    0.0000 C   0  0
   -1.9110    0.3170    0.0000 O   0  0
   -2.1610    1.4030    0.0000 O   0  0
    0.2020    2.8010    0.0000 N   0  0
    0.8850    3.2650    0.0000 C   0  0
    1.6640    2.9860    0.0000 O   0  0
    0.6540    4.0580    0.0000 C   0  0
   -0.1700    4.0830    0.0000 C   0  0
   -0.4490    3.3070    0.0000 C   0  0
   -1.2380    3.0660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4 17  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  8 21  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 30 35  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03903

> <Synonyms>
Tmr

> <Origin>
Drug

> <PreferredName>
Tmr

> <Canonical_Smiles>
CN(C)C1=CCC2=C(c3ccc(cc3OC2=C1)N(C)C)c4ccc(cc4C(=O)O)N5C(=O)C=CC5=O

> <MMDid>
37970

> <Molecular_Formula>
C28H25N3O5

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.179422

$$$$

  SciTegic01210911002D

 55 57  0  0  1  0            999 V2000
    3.1630   -0.8580    0.0000 C   0  0
    2.3420   -0.7710    0.0000 C   0  0
    1.5220   -0.6850    0.0000 C   0  0
    2.4290    0.0490    0.0000 C   0  0
    3.1820    0.3850    0.0000 O   0  0
    3.2690    1.2050    0.0000 P   0  0
    4.0890    1.1190    0.0000 O   0  0
    2.4480    1.2910    0.0000 O   0  0
    3.3550    2.0260    0.0000 O   0  0
    2.6870    2.5110    0.0000 P   0  0
    3.1720    3.1780    0.0000 O   0  0
    2.2020    1.8430    0.0000 O   0  0
    2.0200    2.9960    0.0000 O   0  0
    1.2660    2.6600    0.0000 C   0  0
    0.5990    3.1450    0.0000 C   0  0
    0.5990    3.9700    0.0000 O   0  0
   -0.1860    4.2250    0.0000 C   0  0
   -0.6710    3.5570    0.0000 C   0  0
   -1.4960    3.5570    0.0000 O   0  0
   -0.1860    2.8900    0.0000 C   0  0
   -0.4410    2.1050    0.0000 O   0  0
   -1.2480    1.9340    0.0000 P   0  0
   -1.0760    1.1270    0.0000 O   0  0
   -1.4190    2.7410    0.0000 O   0  0
   -2.0550    1.7620    0.0000 O   0  0
   -0.4410    5.0100    0.0000 N   0  0
    0.0440    5.6770    0.0000 C   0  0
   -0.4410    6.3440    0.0000 N   0  0
   -1.2250    6.0890    0.0000 C   0  0
   -1.9400    6.5020    0.0000 C   0  0
   -1.9400    7.3270    0.0000 N   0  0
   -2.6540    6.0890    0.0000 N   0  0
   -2.6540    5.2640    0.0000 C   0  0
   -1.9400    4.8520    0.0000 N   0  0
   -1.2250    5.2640    0.0000 C   0  0
    2.2560   -1.5920    0.0000 C   0  0
    2.9240   -2.0770    0.0000 O   0  0
    1.5030   -1.9270    0.0000 C   0  0
    0.8350   -1.4420    0.0000 O   0  0
    1.4160   -2.7480    0.0000 N   0  0
    0.6630   -3.0830    0.0000 C   0  0
    0.5760   -3.9040    0.0000 C   0  0
   -0.1770   -4.2390    0.0000 C   0  0
   -0.8450   -3.7540    0.0000 O   0  0
   -0.2640   -5.0600    0.0000 N   0  0
   -1.0170   -5.3960    0.0000 C   0  0
   -1.1030   -6.2160    0.0000 C   0  0
   -1.8570   -6.5520    0.0000 N   0  0
   -1.9430   -7.3720    0.0000 C   0  0
   -1.2760   -7.8570    0.0000 O   0  0
   -2.6970   -7.7080    0.0000 C   0  0
   -2.7830   -8.5280    0.0000 C   0  0
   -3.5370   -8.8640    0.0000 C   0  0
   -4.2040   -8.3790    0.0000 O   0  0
   -3.6230   -9.6840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03905

> <Synonyms>
Succinamide-Coa

> <Origin>
Drug

> <PreferredName>
Succinamide-Coa

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O)O

> <MMDid>
37971

> <Molecular_Formula>
C25H41N8O19P3

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.170088

$$$$

  SciTegic01210911002D

 49 57  0  0  1  0            999 V2000
    2.6540   -0.2420    0.0000 C   0  0
    1.8780    0.0940    0.0000 C   0  0
    1.3190    0.7190    0.0000 C   0  0
    2.0000    1.1370    0.0000 C   0  0
    1.7730    1.9010    0.0000 C   0  0
    1.9700    2.7070    0.0000 C   0  0
    2.7760    2.6180    0.0000 O   0  0
    1.8270    3.5320    0.0000 O   0  0
    0.5310    0.4030    0.0000 C   0  0
    0.5310   -0.4170    0.0000 N   0  0
    1.6830   -0.2510    0.0000 C   0  0
    1.7930   -1.0690    0.0000 C   0  0
    1.1390   -1.5720    0.0000 C   0  0
    1.2480   -2.3900    0.0000 C   0  0
    1.3990   -2.4470    0.0000 C   0  0
    1.2990   -3.2750    0.0000 C   0  0
    0.5940   -2.5220    0.0000 C   0  0
    0.3760   -1.2580    0.0000 N   0  3
   -0.1660   -1.1010    0.0000 Fe  0  0
   -0.8790   -1.8320    0.0000 N   0  0
   -1.7000   -1.8340    0.0000 C   0  0
   -2.1010   -1.1490    0.0000 C   0  0
   -1.7600   -0.4430    0.0000 C   0  0
   -0.9270   -0.3660    0.0000 N   0  3
   -0.8410    0.4580    0.0000 C   0  0
   -0.1370    0.8190    0.0000 C   0  0
    0.0870    1.6600    0.0000 C   0  0
    0.8620    1.9500    0.0000 C   0  0
    1.0080    2.7680    0.0000 C   0  0
    0.3960    3.2970    0.0000 C   0  0
   -0.3660    3.0250    0.0000 C   0  0
   -0.5250    2.2100    0.0000 C   0  0
   -1.5700    0.8760    0.0000 C   0  0
   -2.1580    0.3120    0.0000 C   0  0
   -3.0000    0.5720    0.0000 C   0  0
   -1.8130    1.7230    0.0000 C   0  0
   -1.3790    2.4550    0.0000 C   0  0
   -1.2850    3.2850    0.0000 C   0  0
   -2.0640    3.5050    0.0000 O   0  0
   -0.8800    4.0200    0.0000 O   0  0
   -2.0080   -2.6340    0.0000 C   0  0
   -1.3400   -3.1510    0.0000 C   0  0
   -0.7520   -3.8250    0.0000 C   0  0
   -1.2760   -4.4560    0.0000 C   0  0
   -0.7170   -2.6780    0.0000 C   0  0
   -0.0300   -2.9730    0.0000 C   0  0
   -2.5180   -3.3310    0.0000 C   0  0
    1.8420   -0.7450    0.0000 C   0  0
    1.2050   -0.0790    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 26  2  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 48  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 46  2  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 45  1  0
 21 22  1  0
 21 41  2  0
 22 23  2  0
 23 24  1  0
 23 34  1  0
 24 25  2  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  2  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 41 47  1  0
 42 43  1  0
 42 45  2  0
 43 44  2  0
 45 46  1  0
 48 49  2  0
M  CHG  2  18   1  24   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03906

> <Synonyms>
2-Phenylheme

> <Origin>
Drug

> <PreferredName>
2-Phenylheme

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=C(C3=[N+]4C(=Cc5c(C)c(C=C)c6C=C7C(=C(C=C)C8=[N+]7[Fe]4(N2C1=C8)n56)C)C(=C3CCC(=O)O)C)c9ccccc9

> <MMDid>
37972

> <Molecular_Formula>
C40H36FeN4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
690.2143688

$$$$

  SciTegic01210911002D

 34 37  0  0  1  0            999 V2000
   -0.1500   -4.7060    0.0000 N   0  0
   -0.1500   -3.8810    0.0000 C   0  0
    0.5650   -3.4690    0.0000 N   0  0
    0.5650   -2.6440    0.0000 C   0  0
   -0.1500   -2.2310    0.0000 N   0  0
   -0.8640   -2.6440    0.0000 C   0  0
   -1.6490   -2.3890    0.0000 N   0  0
   -2.1340   -3.0560    0.0000 C   0  0
   -1.6490   -3.7240    0.0000 N   0  0
   -0.8640   -3.4690    0.0000 C   0  0
   -1.9040   -1.6040    0.0000 C   0  0
   -1.4190   -0.9370    0.0000 O   0  0
   -1.9040   -0.2690    0.0000 C   0  0
   -1.6490    0.5150    0.0000 C   0  0
   -0.8420    0.6870    0.0000 C   0  0
   -0.5870    1.4720    0.0000 C   0  0
    0.2200    1.6430    0.0000 N   0  0
    0.4750    2.4280    0.0000 C   0  0
   -0.0770    3.0410    0.0000 O   0  0
    1.2820    2.5990    0.0000 C   0  0
    1.8340    1.9860    0.0000 C   0  0
    2.6410    2.1580    0.0000 C   0  0
    2.8960    2.9420    0.0000 C   0  0
    2.3440    3.5550    0.0000 C   0  0
    2.5990    4.3400    0.0000 O   0  0
    1.5370    3.3840    0.0000 C   0  0
    0.9850    3.9970    0.0000 O   0  0
    3.1930    1.5450    0.0000 N   0  0
    4.0000    1.7160    0.0000 O   0  0
    2.9380    0.7600    0.0000 O   0  0
   -2.6880   -0.5240    0.0000 C   0  0
   -3.3560   -0.0390    0.0000 O   0  0
   -2.6880   -1.3490    0.0000 C   0  0
   -3.3560   -1.8340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 13 14  1  0
 13 31  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 26  2  0
 21 22  2  0
 22 23  1  0
 22 28  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03907

> <Synonyms>
N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide

> <Origin>
Drug

> <PreferredName>
N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(\C=C\CNC(=O)c4cc(cc(O)c4O)N(=O)O)C(O)C3O

> <MMDid>
37973

> <Molecular_Formula>
C19H20N7O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.137338

$$$$

  SciTegic01210911002D

 46 47  0  0  1  0            999 V2000
   -3.9300   -2.2690    0.0000 C   0  0
   -3.9300   -1.4440    0.0000 C   0  0
   -3.2150   -1.0310    0.0000 C   0  0
   -2.5010   -1.4440    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 N   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -1.7860   -1.0310    0.0000 O   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.0720    1.0310    0.0000 O   0  0
   -1.7860    1.4440    0.0000 C   0  0
   -1.7860    2.2690    0.0000 C   0  0
   -1.0720    2.6810    0.0000 C   0  0
   -1.0720    3.5060    0.0000 C   0  0
   -1.7860    3.9190    0.0000 C   0  0
   -2.5010    3.5060    0.0000 C   0  0
   -2.5010    2.6810    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570   -1.0310    0.0000 O   0  0
    0.3570    0.2060    0.0000 C   0  0
    0.3570    1.0310    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    1.0720   -1.0310    0.0000 O   0  0
    1.7860   -1.4440    0.0000 C   0  0
    1.7860   -2.2690    0.0000 C   0  0
    1.0720   -2.6810    0.0000 C   0  0
    1.0720   -3.5060    0.0000 C   0  0
    1.7860   -3.9190    0.0000 C   0  0
    2.5010   -3.5060    0.0000 C   0  0
    2.5010   -2.6810    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.7860    1.0310    0.0000 O   0  0
    2.5010   -0.2060    0.0000 N   0  0
    3.2150    0.2060    0.0000 C   0  0
    3.2150    1.0310    0.0000 C   0  0
    2.5010    1.4440    0.0000 C   0  0
    3.9300    1.4440    0.0000 C   0  0
    3.9300    2.2690    0.0000 C   0  0
    3.9300   -0.2060    0.0000 C   0  0
    3.9300   -1.0310    0.0000 O   0  0
    4.6440    0.2060    0.0000 N   0  0
    5.3580   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -3.9300    1.0310    0.0000 O   0  0
   -4.6440   -0.2060    0.0000 N   0  0
   -5.3580    0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 43  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 31  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 39  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03908

> <Synonyms>
Inhibitor Bea322

> <Origin>
Drug

> <PreferredName>
Inhibitor Bea322

> <Canonical_Smiles>
CCC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC(C(C)CC)C(=O)NC)C(=O)NC

> <MMDid>
37974

> <Molecular_Formula>
C34H50N4O8

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.362866

$$$$

  SciTegic01210911002D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 O   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 O   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 C   0  0
    2.4080    2.4280    0.0000 P   0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 O   0  0
    2.9600    1.8140    0.0000 O   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03909

> <Synonyms>
Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate

> <Origin>
Drug

> <PreferredName>
Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C3O

> <MMDid>
37975

> <Molecular_Formula>
C11H18N5O12P3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.016486

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    2.4210   -2.7270    0.0000 N   0  0
    1.7070   -3.1400    0.0000 C   0  0
    1.7070   -3.9650    0.0000 N   0  0
    0.9920   -2.7270    0.0000 S   0  0
    0.9920   -1.9020    0.0000 C   0  0
    0.2780   -1.4900    0.0000 C   0  0
    0.2780   -0.6650    0.0000 C   0  0
    0.9920   -0.2520    0.0000 C   0  0
    0.9920    0.5730    0.0000 C   0  0
    0.2780    0.9850    0.0000 C   0  0
   -0.4370    0.5730    0.0000 C   0  0
   -1.1510    0.9850    0.0000 C   0  0
   -1.1510    1.8100    0.0000 C   0  0
   -1.8660    2.2230    0.0000 S   0  0
   -1.8660    3.0480    0.0000 C   0  0
   -1.1510    3.4600    0.0000 N   0  0
   -2.5800    3.4600    0.0000 N   0  0
   -0.4370   -0.2520    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03910

> <Synonyms>
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

> <Origin>
Drug

> <PreferredName>
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

> <Canonical_Smiles>
NC(=N)SCCc1cccc(CCSC(=N)N)c1

> <MMDid>
37976

> <Molecular_Formula>
C12H18N4S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.097288

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
    1.4560    1.2920    0.0000 C   0  0
    2.1230    0.8070    0.0000 C   0  0
    2.8770    1.1420    0.0000 O   0  0
    2.0370   -0.0140    0.0000 C   0  0
    2.7040   -0.4990    0.0000 N   0  0
    1.2830   -0.3490    0.0000 C   0  0
    0.5690    0.0630    0.0000 N   0  0
   -0.0440   -0.4890    0.0000 C   0  0
   -0.8510   -0.3170    0.0000 C   0  0
   -1.1060    0.4670    0.0000 C   0  0
   -0.6210    1.1350    0.0000 C   0  0
   -1.1060    1.8020    0.0000 N   0  0
   -1.8910    1.5470    0.0000 C   0  0
   -2.6050    1.9600    0.0000 C   0  0
   -3.3200    1.5470    0.0000 C   0  0
   -3.3200    0.7220    0.0000 C   0  0
   -2.6050    0.3100    0.0000 C   0  0
   -1.8910    0.7220    0.0000 C   0  0
    0.2910   -1.2430    0.0000 C   0  0
   -0.1210   -1.9570    0.0000 O   0  0
    1.1120   -1.1560    0.0000 N   0  0
    1.6640   -1.7700    0.0000 C   0  0
    1.4090   -2.5540    0.0000 C   0  0
    1.9610   -3.1670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  8  9  2  0
  8 19  1  0
  9 10  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03914

> <Synonyms>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

> <Origin>
Drug

> <PreferredName>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

> <Canonical_Smiles>
CC(O)C(N)C1=N\C(=C/c2c[nH]c3ccccc23)\C(=O)N1CC=O

> <MMDid>
37977

> <Molecular_Formula>
C17H18N4O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.137891

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
   -0.1430   -5.1150    0.0000 C   0  0
   -0.1430   -4.2900    0.0000 C   0  0
    0.5720   -3.8780    0.0000 C   0  0
    0.5720   -3.0520    0.0000 C   0  0
   -0.1430   -2.6400    0.0000 C   0  0
   -0.1430   -1.8150    0.0000 N   0  0
    0.5720   -1.4020    0.0000 C   0  0
    1.2860   -1.8150    0.0000 N   0  0
    2.0010   -1.4020    0.0000 C   0  0
    2.0010   -0.5780    0.0000 C   0  0
    1.2860   -0.1650    0.0000 C   0  0
    0.5720   -0.5780    0.0000 N   0  0
    1.2860    0.6600    0.0000 C   0  0
    2.0010    1.0720    0.0000 C   0  0
    2.0010    1.8980    0.0000 C   0  0
    1.2860    2.3100    0.0000 N   0  0
    0.5720    1.8980    0.0000 C   0  0
    0.5720    1.0720    0.0000 C   0  0
   -0.1430    2.3100    0.0000 N   0  0
   -0.1430    3.1350    0.0000 C   0  0
   -0.8570    3.5480    0.0000 C   0  0
   -1.5720    3.1350    0.0000 N   0  0
   -2.2860    3.5480    0.0000 C   0  0
   -2.2860    4.3720    0.0000 C   0  0
   -3.0010    4.7850    0.0000 N   0  0
   -1.5720    2.3100    0.0000 C   0  0
   -0.8570    1.8980    0.0000 C   0  0
   -0.8570   -3.0520    0.0000 C   0  0
   -0.8570   -3.8780    0.0000 C   0  0
   -1.5720   -4.2900    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2 29  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 28  2  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03916

> <Synonyms>
4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine

> <Origin>
Drug

> <PreferredName>
4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine

> <Canonical_Smiles>
Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl

> <MMDid>
37978

> <Molecular_Formula>
C22H26ClN7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.19382071

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
   -3.0090   -5.0030    0.0000 C   0  0
   -2.2950   -4.5910    0.0000 C   0  0
   -2.2950   -3.7660    0.0000 N   0  0
   -1.5800   -3.3530    0.0000 C   0  0
   -0.8660   -3.7660    0.0000 O   0  0
   -1.5800   -2.5280    0.0000 C   0  0
   -0.8660   -2.1160    0.0000 C   0  0
   -0.1520   -2.5280    0.0000 C   0  0
   -0.8660   -1.2910    0.0000 C   0  0
   -0.1520   -0.8780    0.0000 C   0  0
   -0.1520   -0.0530    0.0000 C   0  0
    0.5630    0.3590    0.0000 C   0  0
    1.2770   -0.0530    0.0000 C   0  0
    0.5630    1.1840    0.0000 C   0  0
    1.2770    1.5970    0.0000 C   0  0
    1.2770    2.4220    0.0000 C   0  0
    1.9920    2.8340    0.0000 C   0  0
    2.7060    2.4220    0.0000 C   0  0
    1.9920    3.6590    0.0000 C   0  0
    1.2770    4.0720    0.0000 C   0  0
    0.5630    3.6590    0.0000 C   0  0
    0.5630    2.8340    0.0000 C   0  0
    0.0020    2.2290    0.0000 C   0  0
   -0.2420    2.6520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 22  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03917

> <Synonyms>
N-Ethyl Retinamide

> <Origin>
Drug

> <PreferredName>
N-Ethyl Retinamide

> <Canonical_Smiles>
CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <MMDid>
37979

> <Molecular_Formula>
C22H33NO

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.256214

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    1.8660    0.1400    0.0000 C   0  0
    1.1090   -0.1870    0.0000 C   0  0
    0.4460    0.3040    0.0000 N   0  0
   -0.3110   -0.0230    0.0000 C   0  0
   -0.4060   -0.8430    0.0000 O   0  0
   -0.9730    0.4680    0.0000 O   0  0
   -1.7300    0.1400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03919

> <Synonyms>
Ethyl-Carbamic Acid Methyl Ester

> <Origin>
Drug

> <PreferredName>
Ethyl-Carbamic Acid Methyl Ester

> <Canonical_Smiles>
CCNC(=O)OC

> <MMDid>
37980

> <Molecular_Formula>
C4H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.063329

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    1.5310    0.1770    0.0000 C   0  0
    0.8160   -0.2360    0.0000 N   0  0
    0.1020    0.1770    0.0000 C   0  0
    0.1020    1.0020    0.0000 C   0  0
   -0.6120   -0.2360    0.0000 C   0  0
   -0.6120   -1.0610    0.0000 O   0  0
   -1.3270    0.1770    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03920

> <Synonyms>
N-Methyl-Alpha-Beta-Dehydroalanine

> <Origin>
Drug

> <PreferredName>
N-Methyl-Alpha-Beta-Dehydroalanine

> <Canonical_Smiles>
CNC(=C)C(=O)O

> <MMDid>
37981

> <Molecular_Formula>
C4H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.047679

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    1.3920   -1.8950    0.0000 N   0  0
    1.6470   -1.1110    0.0000 C   0  0
    0.9790   -0.6260    0.0000 C   0  0
    0.9790    0.1990    0.0000 C   0  0
    1.6940    0.6120    0.0000 C   0  0
    1.6940    1.4370    0.0000 C   0  0
    0.9790    1.8490    0.0000 N   0  0
    0.2650    1.4370    0.0000 C   0  0
   -0.4500    1.8490    0.0000 C   0  0
   -1.1640    1.4370    0.0000 C   0  0
   -1.1640    0.6120    0.0000 C   0  0
   -0.4500    0.1990    0.0000 C   0  0
    0.2650    0.6120    0.0000 C   0  0
    0.3120   -1.1110    0.0000 C   0  0
    0.5670   -1.8950    0.0000 N   0  0
   -0.4730   -0.8560    0.0000 C   0  0
   -0.6440   -0.0490    0.0000 C   0  0
   -1.4290    0.2060    0.0000 C   0  0
   -2.0420   -0.3460    0.0000 C   0  0
   -1.8700   -1.1530    0.0000 C   0  0
   -1.0860   -1.4080    0.0000 N   0  0
  1  2  2  0
  1 15  1  0
  2  3  1  0
  3  4  1  0
  3 14  2  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03921

> <Synonyms>
4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline

> <Origin>
Drug

> <PreferredName>
4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline

> <Canonical_Smiles>
c1ccc(nc1)c2[nH]ncc2c3ccnc4ccccc34

> <MMDid>
37982

> <Molecular_Formula>
C17H12N4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.106196

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    1.4290   -1.6500    0.0000 N   0  0
    1.4290   -0.8250    0.0000 C   0  0
    2.1430   -0.4120    0.0000 C   0  0
    2.1430    0.4120    0.0000 C   0  0
    1.4290    0.8250    0.0000 C   0  0
    1.4290    1.6500    0.0000 N   0  0
    0.7140    0.4120    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    1.6500    0.0000 O   0  0
   -0.7140    0.4120    0.0000 C   0  0
   -1.4290    0.8250    0.0000 C   0  0
   -1.4290    1.6500    0.0000 O   0  0
   -2.1430    0.4120    0.0000 C   0  0
   -2.1430   -0.4120    0.0000 C   0  0
   -1.4290   -0.8250    0.0000 C   0  0
   -1.4290   -1.6500    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
    0.0000   -1.6500    0.0000 O   0  0
    0.7140   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 20  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7 20  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 17  2  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03924

> <Synonyms>
5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone

> <Origin>
Drug

> <PreferredName>
5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone

> <Canonical_Smiles>
Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <MMDid>
37983

> <Molecular_Formula>
C14H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.064058

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
   -0.0800    0.1700    0.0000 C   0  0
   -0.2690    0.9530    0.0000 C   0  0
    0.4810    1.3150    0.0000 C   0  0
   -1.0010    0.5300    0.0000 C   0  0
   -1.2470   -0.2720    0.0000 N   0  0
   -0.8760   -1.0170    0.0000 C   0  0
   -0.0850   -1.1450    0.0000 O   0  0
   -0.9050   -1.8580    0.0000 C   0  0
   -0.1360   -2.2290    0.0000 N   0  0
   -0.4090   -3.0020    0.0000 C   0  0
   -1.1980   -3.2610    0.0000 O   0  0
    0.1240   -3.6270    0.0000 C   0  0
    0.9380   -3.4840    0.0000 C   0  0
    1.2210   -2.7100    0.0000 N   0  0
    0.7050   -2.0650    0.0000 C   0  0
    1.1340   -1.2610    0.0000 C   0  0
    1.9630   -1.2280    0.0000 C   0  0
    2.3760   -0.5090    0.0000 C   0  0
    1.9510    0.1980    0.0000 C   0  0
    1.1270    0.1940    0.0000 C   0  0
    0.7260   -0.5270    0.0000 C   0  0
   -0.1490   -4.3970    0.0000 N   0  0
   -1.4950    1.1760    0.0000 C   0  0
   -2.2570    0.8860    0.0000 O   0  0
   -1.1380    1.9100    0.0000 C   0  0
   -0.3600    2.1910    0.0000 O   0  0
   -0.3740    3.0010    0.0000 C   0  0
   -1.1650    3.2440    0.0000 N   0  0
   -1.6380    2.5670    0.0000 N   0  0
    0.3400    3.4430    0.0000 C   0  0
   -0.1540    4.1340    0.0000 C   0  0
    0.8240    2.7460    0.0000 C   0  0
    1.0300    3.9330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 23  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 15  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 22  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 29  2  0
 26 27  1  0
 27 28  2  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03925

> <Synonyms>
Ono-6818

> <Origin>
Drug

> <PreferredName>
Ono-6818

> <Canonical_Smiles>
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)C(O)c3oc(nn3)C(C)(C)C

> <MMDid>
37984

> <Molecular_Formula>
C23H30N6O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.232854

$$$$

  SciTegic01210911002D

 21 20  0  0  1  0            999 V2000
   -3.2490   -1.0750    0.0000 C   0  0
   -3.2120   -0.2510    0.0000 C   0  0
   -2.4800    0.1300    0.0000 N   0  0
   -1.7850   -0.3140    0.0000 C   0  0
   -1.8220   -1.1380    0.0000 O   0  0
   -1.0530    0.0660    0.0000 C   0  0
   -0.3570   -0.3770    0.0000 C   0  0
    0.3750    0.0030    0.0000 C   0  0
    1.0700   -0.4410    0.0000 C   0  0
    1.8020   -0.0600    0.0000 C   0  0
    2.4980   -0.5040    0.0000 N   0  0
    3.2300   -0.1240    0.0000 C   0  0
    3.2660    0.7000    0.0000 O   0  0
    3.9250   -0.5680    0.0000 C   0  0
    4.6570   -0.1870    0.0000 N   0  3
    1.8390    0.7640    0.0000 C   0  0
    1.1430    1.2080    0.0000 O   0  5
    2.5710    1.1440    0.0000 O   0  0
   -3.9080    0.1930    0.0000 C   0  0
   -3.8710    1.0170    0.0000 O   0  0
   -4.6400   -0.1870    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 19 21  2  0
M  CHG  2  15   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03927

> <Synonyms>
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine

> <Origin>
Drug

> <PreferredName>
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine

> <Canonical_Smiles>
CC(NC(=O)CCCCC(NC(=O)C[NH3+])C(=O)[O-])C(=O)O

> <MMDid>
37985

> <Molecular_Formula>
C12H21N3O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.143037

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   -0.5190   -3.2060    0.0000 O   0  0
    0.2880   -3.0350    0.0000 C   0  0
    0.8400   -3.6480    0.0000 O   0  0
    0.5430   -2.2500    0.0000 C   0  0
   -0.0090   -1.6370    0.0000 S   0  0
    0.2460   -0.8530    0.0000 C   0  0
    1.0310   -0.5980    0.0000 O   0  0
    1.0310    0.2270    0.0000 N   0  0
    0.2460    0.4820    0.0000 C   0  0
   -0.2390   -0.1850    0.0000 N   0  0
   -0.0090    1.2670    0.0000 C   0  0
    0.5430    1.8800    0.0000 C   0  0
    0.2880    2.6650    0.0000 C   0  0
   -0.5190    2.8360    0.0000 C   0  0
   -1.0710    2.2230    0.0000 C   0  0
   -1.8780    2.3940    0.0000 Cl  0  0
   -0.8160    1.4380    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03928

> <Synonyms>
Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol

> <Origin>
Drug

> <PreferredName>
Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol

> <Canonical_Smiles>
OC(=O)CSc1onc(n1)c2cccc(Cl)c2

> <MMDid>
37986

> <Molecular_Formula>
C10H7ClN2O3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.98659171

$$$$

  SciTegic01210911002D

  9  9  0  0  1  0            999 V2000
   -0.2760   -1.2740    0.0000 C   0  0
    0.2340   -0.6260    0.0000 C   0  0
    1.0590   -0.6580    0.0000 C   0  0
    1.3440    0.1160    0.0000 C   0  0
    0.6960    0.6270    0.0000 N   0  0
    0.0100    0.1680    0.0000 C   0  0
   -0.7640    0.4540    0.0000 C   0  0
   -1.3980   -0.0740    0.0000 O   0  0
   -0.9040    1.2660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03930

> <Synonyms>
4-Methyl-Pyrroline-5-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
4-Methyl-Pyrroline-5-Carboxylic Acid

> <Canonical_Smiles>
CC1C=CNC1C(=O)O

> <MMDid>
37987

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210911002D

 51 56  0  0  1  0            999 V2000
    0.1550   -1.2210    0.0000 N   0  0
   -0.5600   -1.6330    0.0000 C   0  0
   -1.2740   -1.2210    0.0000 N   0  0
   -1.9890   -1.6330    0.0000 C   0  0
   -2.7730   -1.3780    0.0000 N   0  0
   -3.2580   -2.0460    0.0000 C   0  0
   -2.7730   -2.7130    0.0000 N   0  0
   -1.9890   -2.4580    0.0000 C   0  0
   -1.2740   -2.8710    0.0000 C   0  0
   -1.2740   -3.6960    0.0000 O   0  0
   -0.5600   -2.4580    0.0000 N   0  0
   -3.0280   -0.5940    0.0000 C   0  0
   -2.5430    0.0740    0.0000 O   0  0
   -3.0280    0.7410    0.0000 C   0  0
   -2.7730    1.5260    0.0000 C   0  0
   -1.9660    1.6970    0.0000 O   0  0
   -1.7110    2.4820    0.0000 P   0  0
   -2.4960    2.7370    0.0000 O   0  0
   -0.9270    2.2270    0.0000 O   0  0
   -1.4560    3.2670    0.0000 O   0  0
   -0.6490    3.4380    0.0000 P   0  0
   -0.8210    4.2450    0.0000 O   0  0
   -0.4780    2.6310    0.0000 O   0  0
    0.1580    3.6100    0.0000 O   0  0
    0.7100    2.9970    0.0000 P   0  0
    1.3230    3.5490    0.0000 O   0  0
    0.0960    2.4440    0.0000 O   0  0
    1.2620    2.3840    0.0000 O   0  0
    1.0070    1.5990    0.0000 C   0  0
    1.5590    0.9860    0.0000 C   0  0
    1.3870    0.1790    0.0000 O   0  0
    2.1020   -0.2340    0.0000 C   0  0
    2.7150    0.3180    0.0000 C   0  0
    3.5220    0.1470    0.0000 O   0  0
    2.3790    1.0720    0.0000 C   0  0
    2.7920    1.7860    0.0000 O   0  0
    2.1880   -1.0540    0.0000 N   0  0
    1.5750   -1.6060    0.0000 C   0  0
    1.9100   -2.3600    0.0000 N   0  0
    2.7310   -2.2740    0.0000 C   0  0
    3.3440   -2.8260    0.0000 C   0  0
    3.1720   -3.6330    0.0000 O   0  0
    4.1290   -2.5710    0.0000 N   0  0
    4.3000   -1.7640    0.0000 C   0  0
    3.6870   -1.2120    0.0000 N   0  0
    2.9020   -1.4670    0.0000 C   0  0
    5.0850   -1.5090    0.0000 N   0  0
   -3.8130    0.4860    0.0000 C   0  0
   -4.4800    0.9710    0.0000 O   0  0
   -3.8130   -0.3390    0.0000 C   0  0
   -4.4800   -0.8240    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 50  1  0
 13 14  1  0
 14 15  1  0
 14 48  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 37 38  1  0
 37 46  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 46  2  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 47  1  0
 45 46  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03931

> <Synonyms>
Diguanosine-5'-Triphosphate

> <Origin>
Drug

> <PreferredName>
Diguanosine-5'-Triphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)n5cnc6C(=O)NC(=Nc56)N)C(O)C3O)C(=O)N1

> <MMDid>
37988

> <Molecular_Formula>
C20H27N10O18P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.071771

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
    2.0270   -0.8020    0.0000 C   0  0
    1.9790   -0.0220    0.0000 C   0  0
    1.2440    0.3290    0.0000 C   0  0
    0.4260    0.2630    0.0000 C   0  0
    1.1050    1.1410    0.0000 C   0  0
    1.8850    1.3880    0.0000 O   0  0
    0.3060    1.3690    0.0000 O   0  0
    0.3680    2.1640    0.0000 C   0  0
    1.0830    2.5680    0.0000 C   0  0
    1.0830    3.3920    0.0000 C   0  0
    1.7980    3.8010    0.0000 C   0  0
    0.3680    3.8060    0.0000 C   0  0
   -0.3480    3.3930    0.0000 C   0  0
   -1.0620    3.8050    0.0000 C   0  0
   -1.7770    3.3920    0.0000 C   0  0
   -1.7770    2.5670    0.0000 C   0  0
   -2.4920    2.1550    0.0000 C   0  0
   -1.0620    2.1550    0.0000 C   0  0
   -1.0650    1.3270    0.0000 C   0  0
   -1.7800    0.9060    0.0000 C   0  0
   -1.8280    0.0710    0.0000 C   0  0
   -2.5660   -0.2980    0.0000 C   0  0
   -2.6150   -1.1200    0.0000 C   0  0
   -3.2770   -1.5990    0.0000 O   0  0
   -1.9280   -1.5680    0.0000 C   0  0
   -1.1890   -1.2120    0.0000 C   0  0
   -1.0900   -2.0480    0.0000 O   0  0
   -1.1300   -0.3750    0.0000 N   0  0
   -0.3820   -0.0060    0.0000 C   0  0
    0.1010   -0.7240    0.0000 C   0  0
   -0.3550   -1.3720    0.0000 C   0  0
   -0.0380   -2.1190    0.0000 C   0  0
    0.8160   -2.1980    0.0000 C   0  0
    1.1070   -2.9420    0.0000 C   0  0
    0.3780   -3.3200    0.0000 C   0  0
   -0.4360   -3.1780    0.0000 O   0  0
    1.9320   -3.0650    0.0000 C   0  0
    2.1990   -3.8290    0.0000 O   0  0
    1.5690   -4.3410    0.0000 C   0  0
    2.4360   -2.4140    0.0000 C   0  0
    2.1200   -1.6650    0.0000 C   0  0
    1.2870   -1.5470    0.0000 C   0  0
    0.9270   -0.7990    0.0000 C   0  0
   -0.3480    2.5690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 44  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 44  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 44  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 28  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 43  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 42  2  0
 34 35  1  0
 34 37  2  0
 35 36  1  0
 37 38  1  0
 37 40  1  0
 38 39  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03932

> <Synonyms>
LFA703

> <Origin>
Drug

> <PreferredName>
LFA703

> <Canonical_Smiles>
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)C12

> <MMDid>
37989

> <Molecular_Formula>
C37H49NO6

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
603.355989

$$$$

  SciTegic01210911002D

 60 67  0  0  1  0            999 V2000
    5.4760   -1.6820    0.0000 C   0  0
    4.6920   -1.3980    0.0000 O   0  0
    4.4910   -0.5780    0.0000 C   0  0
    5.1180   -0.0480    0.0000 C   0  0
    4.9790    0.7690    0.0000 C   0  0
    5.6080    1.2970    0.0000 O   0  0
    5.4600    2.1090    0.0000 C   0  0
    6.0320    2.6960    0.0000 C   0  0
    4.6880    2.3900    0.0000 C   0  0
    4.4090    3.1610    0.0000 O   0  0
    4.0650    1.8620    0.0000 N   0  0
    4.2010    1.0500    0.0000 C   0  0
    3.5560    0.5440    0.0000 C   0  0
    3.7140   -0.2810    0.0000 C   0  0
    2.8710    1.1140    0.0000 C   0  0
    3.1460    1.8570    0.0000 O   0  0
    2.2100    1.7770    0.0000 O   0  0
    1.2860    1.8580    0.0000 C   0  0
    1.8670    1.1670    0.0000 C   0  0
    2.1590    0.3690    0.0000 O   0  0
    2.1140   -0.4560    0.0000 C   0  0
    2.8340   -0.9530    0.0000 O   0  0
    1.7240   -1.1810    0.0000 C   0  0
    1.0600   -1.7410    0.0000 C   0  0
    1.5860   -2.4110    0.0000 N   0  3
    0.1770   -1.9890    0.0000 C   0  0
   -0.3980   -1.8950    0.0000 C   0  0
   -1.2200   -1.5150    0.0000 C   0  0
   -1.3980   -2.4180    0.0000 O   0  0
   -1.6550   -1.0290    0.0000 C   0  0
   -1.9810   -0.1650    0.0000 O   0  0
   -1.8830    0.7640    0.0000 C   0  0
   -1.4030    1.5070    0.0000 C   0  0
   -1.0290    1.8980    0.0000 C   0  0
   -0.2170    2.2060    0.0000 C   0  0
    0.3310    2.2400    0.0000 C   0  0
   -0.6410    2.7580    0.0000 C   0  0
   -1.6420    2.1730    0.0000 C   0  0
   -2.5080    1.8750    0.0000 C   0  0
   -3.2890    2.0560    0.0000 C   0  0
   -3.7480    1.3500    0.0000 C   0  0
   -3.2430    0.7150    0.0000 C   0  0
   -2.5080    1.0020    0.0000 C   0  0
   -2.6150    0.1060    0.0000 O   0  0
   -3.0440   -0.6290    0.0000 C   0  0
   -3.7740   -0.2800    0.0000 O   0  0
   -4.4640   -0.7180    0.0000 C   0  0
   -5.2860   -0.8590    0.0000 C   0  0
   -4.7750    0.0710    0.0000 C   0  0
   -4.4020   -1.5520    0.0000 C   0  0
   -3.6800   -1.9290    0.0000 C   0  0
   -3.5340   -2.7480    0.0000 O   0  0
   -3.0040   -1.4830    0.0000 C   0  0
   -2.5230   -2.1720    0.0000 O   0  0
   -4.9230   -2.1610    0.0000 N   0  0
   -4.7560   -2.9590    0.0000 C   0  0
   -5.7280   -2.0190    0.0000 C   0  0
   -1.6540   -1.8740    0.0000 C   0  0
   -2.2370   -1.1830    0.0000 Cl  0  0
   -0.6940   -2.4340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  2  0
  4  5  2  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 60  2  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 58  2  0
 31 32  1  0
 32 33  1  0
 32 43  1  0
 33 34  1  0
 33 38  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 53  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
 58 59  1  0
 58 60  1  0
M  CHG  1  25   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03933

> <Synonyms>
C-1027 Aromatized Chromophore

> <Origin>
Drug

> <PreferredName>
C-1027 Aromatized Chromophore

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)OC3COC(=O)CC([NH3+])c4cc(O)c(OC5c6ccc3cc6C7=CC=CC57OC8OC(C)(C)C(C(O)C8O)N(C)C)c(Cl)c4

> <MMDid>
37990

> <Molecular_Formula>
C43H45ClN3O13

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
846.26464371

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    2.8160    0.1400    0.0000 C   0  0
    2.0810    0.5480    0.0000 C   0  0
    1.5450    1.1810    0.0000 C   0  0
    2.1900    1.6520    0.0000 C   0  0
    1.5790    2.2170    0.0000 C   0  0
    2.1040    2.8460    0.0000 C   0  0
    2.9200    2.7460    0.0000 O   0  0
    1.6920    3.5490    0.0000 O   0  0
    0.7750    0.8770    0.0000 C   0  0
    0.1170    1.2860    0.0000 C   0  0
   -0.5750    0.9510    0.0000 C   0  0
   -0.6830    0.1200    0.0000 N   0  3
   -1.5350    0.0800    0.0000 C   0  0
   -1.9220   -0.5830    0.0000 C   0  0
   -1.5770   -1.2630    0.0000 C   0  0
   -0.7390   -1.3300    0.0000 N   0  0
   -0.6420   -2.1520    0.0000 C   0  0
    0.0560   -2.4600    0.0000 C   0  0
    0.0250   -0.9420    0.0000 C   0  0
    1.5670   -2.0490    0.0000 C   0  0
    1.4120   -0.0490    0.0000 C   0  0
    2.4800   -0.8120    0.0000 C   0  0
    1.4520   -0.8730    0.0000 C   0  0
    0.7580   -1.3190    0.0000 N   0  3
    0.7980   -2.1430    0.0000 Zn  0  0
    0.7750    0.0740    0.0000 N   0  0
    1.6460   -0.0400    0.0000 C   0  0
    2.1860   -1.2500    0.0000 C   0  0
    1.2250   -2.8830    0.0000 C   0  0
    0.6170   -3.5030    0.0000 C   0  0
   -1.3680   -2.5680    0.0000 C   0  0
   -1.0810   -3.3480    0.0000 C   0  0
   -1.9630   -2.0160    0.0000 C   0  0
   -2.5630   -2.6360    0.0000 C   0  0
   -2.3560   -3.4420    0.0000 C   0  0
   -1.8790    0.8180    0.0000 C   0  0
   -1.2760    1.3670    0.0000 C   0  0
   -1.3920    2.1840    0.0000 C   0  0
   -2.0830    2.6440    0.0000 C   0  0
   -2.1640    3.4720    0.0000 C   0  0
   -1.4760    3.9340    0.0000 O   0  0
   -2.8930    3.8650    0.0000 O   0  0
   -2.6490    1.1100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 26  1  0
 10 11  1  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 25  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 15 16  1  0
 15 33  2  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 17 31  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 20 29  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 36 43  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  CHG  2  12   1  24   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03934

> <Synonyms>
Protoporphyrin Ix Containing Zn

> <Origin>
Drug

> <PreferredName>
Protoporphyrin Ix Containing Zn

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(=C(C)C8=[N+]7[Zn]4(N2C1=C8)n56)C=C)C(=C3CCC(=O)O)C

> <MMDid>
37991

> <Molecular_Formula>
C34H32N4O4Zn

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
624.1726006

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    0.3810   -1.5950    0.0000 O   0  0
    0.3810   -0.7700    0.0000 C   0  0
    1.0960   -0.3580    0.0000 C   0  0
    1.0960    0.4680    0.0000 C   0  0
    0.3810    0.8800    0.0000 O   0  0
   -0.3330    0.4680    0.0000 C   0  0
   -0.3330   -0.3580    0.0000 C   0  0
   -1.0480   -0.7700    0.0000 O   0  0
   -1.7620   -0.3580    0.0000 S   0  0
   -2.1750   -1.0720    0.0000 O   0  0
   -1.3500    0.3570    0.0000 O   0  0
   -2.4770    0.0550    0.0000 O   0  0
    1.8100    0.8800    0.0000 C   0  0
    1.8100    1.7050    0.0000 O   0  0
    2.5240    0.4680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03935

> <Synonyms>
1,4-Dideoxy-O2-Sulfo-Glucuronic Acid

> <Origin>
Drug

> <PreferredName>
1,4-Dideoxy-O2-Sulfo-Glucuronic Acid

> <Canonical_Smiles>
OC1CC(OCC1OS(=O)(=O)O)C(=O)O

> <MMDid>
37992

> <Molecular_Formula>
C6H10O8S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.009641

$$$$

  SciTegic01210911002D

 13 13  0  0  1  0            999 V2000
    2.5050   -0.5120    0.0000 O   0  0
    1.7560   -0.1670    0.0000 C   0  0
    1.5950    0.6420    0.0000 C   0  0
    0.7760    0.7390    0.0000 O   0  0
    0.4300   -0.0100    0.0000 C   0  0
   -0.3790   -0.1710    0.0000 C   0  0
   -0.9230    0.4490    0.0000 O   0  0
   -1.7320    0.2880    0.0000 P   0  0
   -1.5710   -0.5210    0.0000 O   0  0
   -1.8930    1.0970    0.0000 O   0  0
   -2.5410    0.1270    0.0000 O   0  0
    1.0360   -0.5700    0.0000 C   0  0
    0.9390   -1.3900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03936

> <Synonyms>
1-Deoxy-Ribofuranose-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
1-Deoxy-Ribofuranose-5'-Phosphate

> <Canonical_Smiles>
OC1COC(COP(=O)(O)O)C1O

> <MMDid>
37993

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
   -2.7340    2.1510    0.0000 C   0  0
   -2.0200    1.7380    0.0000 C   0  0
   -1.3060    2.1510    0.0000 C   0  0
   -0.5910    1.7380    0.0000 N   0  0
   -0.5910    0.9130    0.0000 C   0  0
   -1.3060    0.5010    0.0000 S   0  0
   -2.0200    0.9130    0.0000 C   0  0
    0.2340    0.9130    0.0000 C   0  0
    0.8170    0.3300    0.0000 N   0  0
    0.6040   -0.4670    0.0000 C   0  0
   -0.1930   -0.6800    0.0000 O   0  0
    1.1870   -1.0500    0.0000 C   0  0
    0.9740   -1.8470    0.0000 C   0  0
    1.5570   -2.4310    0.0000 C   0  0
    1.3430   -3.2280    0.0000 C   0  0
    0.5460   -3.4410    0.0000 N   0  0
    1.9270   -3.8110    0.0000 C   0  0
    2.7240   -3.5970    0.0000 O   0  0
    1.7130   -4.6080    0.0000 O   0  0
    0.2340    1.7380    0.0000 C   0  0
    0.8170    2.3220    0.0000 O   0  0
   -1.3060    2.9760    0.0000 C   0  0
   -2.0200    3.3880    0.0000 O   0  0
   -0.5910    3.3880    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  4 20  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 20  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03938

> <Synonyms>
Deacetoxycephalosporin-C

> <Origin>
Drug

> <PreferredName>
Deacetoxycephalosporin-C

> <Canonical_Smiles>
CC1=C(N2C(SC1)C(NC(=O)CCCC(N)C(=O)O)C2=O)C(=O)O

> <MMDid>
37994

> <Molecular_Formula>
C14H19N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.099458

$$$$

  SciTegic01210911002D

  8  8  0  0  1  0            999 V2000
   -0.1790   -1.5470    0.0000 O   0  0
   -0.1790   -0.7220    0.0000 C   0  0
    0.5360   -0.3090    0.0000 N   0  0
    0.5360    0.5160    0.0000 C   0  0
    1.2500    0.9280    0.0000 O   0  0
   -0.1790    0.9280    0.0000 N   0  0
   -0.8930    0.5160    0.0000 C   0  0
   -0.8930   -0.3090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03939

> <Synonyms>
4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One

> <Canonical_Smiles>
OC1NC(=O)NC=C1

> <MMDid>
37995

> <Molecular_Formula>
C4H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.042928

$$$$

  SciTegic01210911002D

 22 22  0  0  1  0            999 V2000
    0.5660    1.5830    0.0000 O   0  0
    0.4220    0.7710    0.0000 C   0  0
   -0.3200    0.4100    0.0000 C   0  0
   -1.0480    0.7980    0.0000 O   0  0
   -0.2060   -0.4070    0.0000 C   0  0
    0.6060   -0.5510    0.0000 C   0  0
    0.9940    0.1770    0.0000 C   0  0
    1.8110    0.2900    0.0000 C   0  0
    2.3180   -0.3600    0.0000 O   0  0
    3.1360   -0.2470    0.0000 P   0  0
    3.0220    0.5700    0.0000 O   0  0
    3.2490   -1.0640    0.0000 O   0  0
    3.9530   -0.1330    0.0000 O   0  0
   -0.8000   -0.9790    0.0000 O   0  0
   -1.5930   -0.7510    0.0000 P   0  0
   -1.8220   -1.5440    0.0000 O   0  0
   -1.3650    0.0420    0.0000 O   0  0
   -2.3860   -0.5220    0.0000 O   0  0
   -2.5840    0.2780    0.0000 P   0  0
   -3.3850    0.0800    0.0000 O   0  0
   -1.7840    0.4770    0.0000 O   0  0
   -2.7830    1.0790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03942

> <Synonyms>
Carboxylic PRPP

> <Origin>
Drug

> <PreferredName>
Carboxylic PRPP

> <Canonical_Smiles>
OC1C(O)C(CC1COP(=O)(O)O)OP(=O)(O)OP(=O)(O)O

> <MMDid>
37996

> <Molecular_Formula>
C6H15O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.972556

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
    4.2630   -2.0760    0.0000 C   0  0
    3.5480   -2.4890    0.0000 O   0  0
    2.8340   -2.0760    0.0000 C   0  0
    2.8340   -1.2510    0.0000 C   0  0
    2.1200   -0.8390    0.0000 C   0  0
    1.4050   -1.2510    0.0000 C   0  0
    1.4050   -2.0760    0.0000 C   0  0
    2.1200   -2.4890    0.0000 C   0  0
    2.1200   -3.3140    0.0000 O   0  0
    1.4050   -3.7260    0.0000 C   0  0
    0.6910   -0.8390    0.0000 C   0  0
   -0.0240   -1.2510    0.0000 O   0  0
    0.6910   -0.0140    0.0000 N   0  0
    1.4050    0.3990    0.0000 C   0  0
    1.4050    1.2240    0.0000 C   0  0
    0.6910    1.6360    0.0000 C   0  0
   -0.0240    1.2240    0.0000 C   0  0
   -0.7380    1.6360    0.0000 C   0  0
   -1.4530    1.2240    0.0000 C   0  0
   -1.4530    0.3990    0.0000 C   0  0
   -0.7380   -0.0140    0.0000 C   0  0
   -0.0240    0.3990    0.0000 C   0  0
   -2.1670    1.6360    0.0000 C   0  0
   -2.1670    2.4610    0.0000 N   0  0
   -2.8820    2.8740    0.0000 N   0  0
   -3.5960    2.4610    0.0000 C   0  0
   -4.3110    2.8740    0.0000 O   0  0
   -3.5960    1.6360    0.0000 S   0  0
   -2.8820    1.2240    0.0000 C   0  0
   -2.8820    0.3990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 19 23  1  0
 20 21  2  0
 21 22  1  0
 23 24  2  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03944

> <Synonyms>
5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

> <Origin>
Drug

> <PreferredName>
5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)SC4C

> <MMDid>
37997

> <Molecular_Formula>
C22H23N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.140928

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    2.1220   -1.3040    0.0000 O   0  0
    1.4550   -0.8190    0.0000 C   0  0
    1.4550    0.0060    0.0000 C   0  0
    2.1220    0.4910    0.0000 O   0  0
    0.6700    0.2610    0.0000 C   0  0
    0.1850   -0.4070    0.0000 O   0  0
    0.6700   -1.0740    0.0000 C   0  0
    0.4150   -1.8590    0.0000 C   0  0
   -0.3920   -2.0300    0.0000 O   0  0
   -0.6470   -2.8150    0.0000 P   0  0
    0.1380   -3.0700    0.0000 O   0  0
   -1.4320   -2.5600    0.0000 O   0  0
   -0.9020   -3.5990    0.0000 O   0  0
    0.4150    1.0460    0.0000 N   0  0
    0.9000    1.7130    0.0000 C   0  0
    0.4150    2.3800    0.0000 N   0  0
   -0.3700    2.1250    0.0000 C   0  0
   -1.0840    2.5380    0.0000 C   0  0
   -1.0840    3.3630    0.0000 Cl  0  0
   -1.7990    2.1250    0.0000 N   0  3
   -1.7990    1.3000    0.0000 C   0  0
   -1.0840    0.8880    0.0000 N   0  0
   -0.3700    1.3000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  CHG  1  20   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03948

> <Synonyms>
6-Chloropurine Riboside, 5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
6-Chloropurine Riboside, 5'-Monophosphate

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(Cl)[nH+]cnc23

> <MMDid>
37998

> <Molecular_Formula>
C10H13ClN4O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
367.02158971

$$$$

  SciTegic01210911002D

 35 37  0  0  1  0            999 V2000
    0.5140    1.9090    0.0000 O   0  0
   -0.2010    2.3220    0.0000 C   0  0
   -0.2010    3.1470    0.0000 O   0  0
   -0.9150    1.9090    0.0000 C   0  0
   -1.6300    2.3220    0.0000 C   0  0
   -1.6300    3.1470    0.0000 C   0  0
   -0.9150    3.5590    0.0000 C   0  0
   -0.9150    4.3840    0.0000 C   0  0
   -1.6300    4.7970    0.0000 C   0  0
   -1.6300    5.6220    0.0000 O   0  0
   -2.3440    4.3840    0.0000 C   0  0
   -2.3440    3.5590    0.0000 C   0  0
   -0.9150    1.0840    0.0000 N   0  0
   -0.2010    0.6720    0.0000 C   0  0
    0.5140    1.0840    0.0000 O   0  0
   -0.2010   -0.1530    0.0000 C   0  0
   -0.9150   -0.5660    0.0000 C   0  0
   -0.9150   -1.3910    0.0000 C   0  0
   -1.6300   -1.8030    0.0000 C   0  0
   -1.6300   -2.6280    0.0000 C   0  0
   -0.9150   -3.0410    0.0000 C   0  0
   -0.2010   -2.6280    0.0000 C   0  0
   -0.2010   -1.8030    0.0000 C   0  0
    0.5140   -0.5660    0.0000 N   0  0
    0.5140   -1.3910    0.0000 C   0  0
   -0.3120   -1.3910    0.0000 O   0  0
    1.2280   -1.8030    0.0000 C   0  0
    1.9420   -1.3910    0.0000 S   0  0
    1.2280   -2.6280    0.0000 C   0  0
    1.9420   -3.0410    0.0000 C   0  0
    1.9420   -3.8660    0.0000 C   0  0
    2.6570   -4.2780    0.0000 C   0  0
    3.3710   -3.8660    0.0000 C   0  0
    3.3710   -3.0410    0.0000 C   0  0
    2.6570   -2.6280    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03949

> <Synonyms>
(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr

> <Origin>
Drug

> <PreferredName>
(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(S)Cc3ccccc3

> <MMDid>
37999

> <Molecular_Formula>
C27H28N2O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.171894

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
   -1.3100   -1.1000    0.0000 N   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
    0.8340    0.1380    0.0000 C   0  0
    1.5480   -0.2750    0.0000 N   0  0
    2.2620    0.1380    0.0000 C   0  0
    2.2620    0.9620    0.0000 N   0  0
    2.9770   -0.2750    0.0000 S   0  0
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 O   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03953

> <Synonyms>
L-Thiocitrulline

> <Origin>
Drug

> <PreferredName>
L-Thiocitrulline

> <Canonical_Smiles>
NC(CCC\N=C(/N)\S)C(=O)O

> <MMDid>
38000

> <Molecular_Formula>
C6H13N3O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.072848

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   -0.5290   -5.1410    0.0000 N   0  0
   -1.0810   -4.5280    0.0000 C   0  0
   -1.8880   -4.6990    0.0000 N   0  0
   -0.8260   -3.7430    0.0000 N   0  0
   -0.0190   -3.5720    0.0000 C   0  0
    0.5330   -4.1850    0.0000 C   0  0
    0.2780   -4.9690    0.0000 C   0  0
    0.8300   -5.5820    0.0000 C   0  0
    1.6370   -5.4110    0.0000 C   0  0
    1.8920   -4.6260    0.0000 C   0  0
    1.3400   -4.0130    0.0000 C   0  0
    0.2360   -2.7870    0.0000 C   0  0
    1.0430   -2.6150    0.0000 O   0  0
   -0.3160   -2.1740    0.0000 N   0  0
   -0.0610   -1.3890    0.0000 C   0  0
   -0.6130   -0.7760    0.0000 C   0  0
   -1.4200   -0.9480    0.0000 O   0  0
   -0.3580    0.0080    0.0000 N   0  0
    0.4490    0.1800    0.0000 C   0  0
    0.7040    0.9650    0.0000 C   0  0
    0.1520    1.5780    0.0000 C   0  0
   -0.6550    1.4060    0.0000 C   0  0
   -0.9100    0.6220    0.0000 C   0  0
    0.4070    2.3620    0.0000 C   0  0
    1.1920    2.6170    0.0000 N   0  0
    1.1920    3.4420    0.0000 N   0  0
    0.4070    3.6970    0.0000 C   0  0
   -0.0780    3.0300    0.0000 C   0  0
    0.1520    4.4820    0.0000 C   0  0
    0.7040    5.0950    0.0000 C   0  0
    0.4490    5.8800    0.0000 C   0  0
   -0.3580    6.0510    0.0000 C   0  0
   -0.9100    5.4380    0.0000 C   0  0
   -1.7170    5.6100    0.0000 Cl  0  0
   -0.6550    4.6530    0.0000 C   0  0
   -1.2070    4.0400    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03957

> <Synonyms>
SP2456

> <Origin>
Drug

> <PreferredName>
SP2456

> <Canonical_Smiles>
NC(=N)NC(C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3cc([nH]n3)c4cccc(Cl)c4Cl

> <MMDid>
38001

> <Molecular_Formula>
C25H33Cl2N7O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.20727842

$$$$

  SciTegic01210911002D

 52 57  0  0  1  0            999 V2000
   -2.3870   -1.6900    0.0000 C   0  0
   -2.6420   -0.9050    0.0000 N   0  3
   -2.1570   -0.2380    0.0000 C   0  0
   -2.6420    0.4300    0.0000 N   0  0
   -2.3870    1.2140    0.0000 C   0  0
   -1.6030    1.4690    0.0000 O   0  0
   -1.6030    2.2940    0.0000 C   0  0
   -0.9350    2.7790    0.0000 C   0  0
   -0.1820    2.4440    0.0000 O   0  0
    0.4860    2.9280    0.0000 P   0  0
    0.0010    3.5960    0.0000 O   0  0
    0.9710    2.2610    0.0000 O   0  0
    1.1530    3.4130    0.0000 O   0  0
    1.9070    3.0780    0.0000 P   0  0
    2.2430    3.8320    0.0000 O   0  0
    1.5720    2.3240    0.0000 O   0  0
    2.6610    2.7420    0.0000 O   0  0
    2.7470    1.9220    0.0000 P   0  0
    3.5670    2.0080    0.0000 O   0  0
    1.9260    1.8360    0.0000 O   0  0
    2.8330    1.1010    0.0000 O   0  0
    2.1660    0.6160    0.0000 C   0  0
    2.2520   -0.2040    0.0000 C   0  0
    1.6390   -0.7560    0.0000 O   0  0
    1.9740   -1.5100    0.0000 C   0  0
    2.7950   -1.4240    0.0000 C   0  0
    3.3470   -2.0370    0.0000 O   0  0
    2.9660   -0.6170    0.0000 C   0  0
    3.7200   -0.2810    0.0000 O   0  0
    1.5620   -2.2240    0.0000 N   0  0
    0.7420   -2.3100    0.0000 C   0  0
    0.5700   -3.1180    0.0000 N   0  0
    1.2840   -3.5300    0.0000 C   0  0
    1.4560   -4.3370    0.0000 C   0  0
    0.8430   -4.8890    0.0000 O   0  0
    2.2410   -4.5920    0.0000 N   0  0
    2.8540   -4.0400    0.0000 C   0  0
    2.6820   -3.2330    0.0000 N   0  0
    1.8980   -2.9780    0.0000 C   0  0
    3.6380   -4.2950    0.0000 N   0  0
   -2.3870    2.5490    0.0000 C   0  0
   -2.6420    3.3340    0.0000 O   0  0
   -2.8720    1.8820    0.0000 C   0  0
   -3.6970    1.8820    0.0000 O   0  0
   -3.4270    0.1750    0.0000 C   0  0
   -4.1410    0.5870    0.0000 N   0  0
   -4.8560    0.1750    0.0000 C   0  0
   -5.5700    0.5870    0.0000 N   0  0
   -4.8560   -0.6500    0.0000 N   0  0
   -4.1410   -1.0630    0.0000 C   0  0
   -4.1410   -1.8880    0.0000 O   0  0
   -3.4270   -0.6500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 52  1  0
  3  4  1  0
  4  5  1  0
  4 45  1  0
  5  6  1  0
  5 43  1  0
  6  7  1  0
  7  8  1  0
  7 41  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 30 31  1  0
 30 39  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 39  2  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 40  1  0
 38 39  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 45 46  1  0
 45 52  2  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03958

> <Synonyms>
Mrna Cap Analog N7-Methyl Gpppg

> <Origin>
Drug

> <PreferredName>
Mrna Cap Analog N7-Methyl Gpppg

> <Canonical_Smiles>
C[n+]1cn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)C(O)C2O)c6N=C(N)NC(=O)c16

> <MMDid>
38002

> <Molecular_Formula>
C21H30N10O18P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
10

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
803.095795

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -0.1790   -1.8360    0.0000 O   0  0
   -0.1790   -1.0110    0.0000 C   0  0
    0.5360   -0.5980    0.0000 O   0  0
    0.5360    0.2270    0.0000 C   0  0
    1.2500    0.6390    0.0000 C   0  0
    1.9650    0.2270    0.0000 O   0  0
    2.6790    0.6390    0.0000 S   0  0
    2.2670    1.3540    0.0000 O   0  0
    3.0920   -0.0750    0.0000 O   0  0
    3.3940    1.0520    0.0000 O   0  0
   -0.1790    0.6390    0.0000 C   0  0
   -0.1790    1.4640    0.0000 O   0  0
   -0.8930    0.2270    0.0000 C   0  0
   -1.6080    0.6390    0.0000 O   0  0
   -0.8930   -0.5980    0.0000 C   0  0
   -1.6080   -1.0110    0.0000 N   0  0
   -2.3220   -0.5980    0.0000 S   0  0
   -2.7340   -1.3130    0.0000 O   0  0
   -1.9100    0.1160    0.0000 O   0  0
   -3.0360   -0.1860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03959

> <Synonyms>
N,O6-Disulfo-Glucosamine

> <Origin>
Drug

> <PreferredName>
N,O6-Disulfo-Glucosamine

> <Canonical_Smiles>
OC1OC(COS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O

> <MMDid>
38003

> <Molecular_Formula>
C6H13NO11S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.993006

$$$$

  SciTegic01210911002D

 33 37  0  0  1  0            999 V2000
    1.9100    0.7120    0.0000 O   0  0
    1.7270   -0.0920    0.0000 O   0  0
    0.9380   -0.3360    0.0000 C   0  0
    1.7270   -0.5800    0.0000 C   0  0
    2.3320   -0.0190    0.0000 C   0  0
    3.1200   -0.2630    0.0000 C   0  0
    3.7250    0.2980    0.0000 C   0  0
    3.5420    1.1020    0.0000 C   0  0
    4.1480    1.6630    0.0000 O   0  0
    2.7540    1.3460    0.0000 C   0  0
    2.1490    0.7850    0.0000 C   0  0
    0.4540    0.3310    0.0000 N   0  0
   -0.3310    0.0760    0.0000 C   0  0
   -1.0460    0.4890    0.0000 C   0  0
   -1.0460    1.3140    0.0000 C   0  0
   -0.3310    1.7260    0.0000 C   0  0
    0.4230    1.3910    0.0000 C   0  0
    0.9750    2.0040    0.0000 C   0  0
    0.5620    2.7180    0.0000 C   0  0
   -0.2450    2.5470    0.0000 C   0  0
   -1.7600    0.0760    0.0000 N   0  0
   -1.7600   -0.7480    0.0000 C   0  0
   -1.0460   -1.1610    0.0000 C   0  0
   -0.3310   -0.7480    0.0000 N   0  0
    0.4540   -1.0040    0.0000 C   0  0
    0.7080   -1.7880    0.0000 O   0  0
   -2.4740   -1.1610    0.0000 C   0  0
   -3.1890   -0.7480    0.0000 C   0  0
   -3.9030   -1.1610    0.0000 C   0  0
   -3.9030   -1.9860    0.0000 C   0  0
   -4.6180   -2.3980    0.0000 O   0  0
   -3.1890   -2.3980    0.0000 C   0  0
   -2.4740   -1.9860    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  3 25  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 28  1  0
 27 33  2  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03960

> <Synonyms>
Cp-Coeleneterazine

> <Origin>
Drug

> <PreferredName>
Cp-Coeleneterazine

> <Canonical_Smiles>
OOC1(Cc2ccc(O)cc2)N=C3C(CC4CCCC4)NC(=CN3C1=O)c5ccc(O)cc5

> <MMDid>
38004

> <Molecular_Formula>
C25H27N3O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.195072

$$$$

  SciTegic01210911002D

 49 53  0  0  1  0            999 V2000
    6.7490    0.1210    0.0000 N   0  0
    6.2940    0.8080    0.0000 C   0  0
    6.6610    1.5470    0.0000 O   0  0
    5.4700    0.7580    0.0000 C   0  0
    5.0140    1.4460    0.0000 C   0  0
    4.1910    1.3950    0.0000 C   0  0
    3.8230    0.6560    0.0000 C   0  0
    4.2790   -0.0310    0.0000 N   0  3
    5.1020    0.0200    0.0000 C   0  0
    3.9150   -0.7680    0.0000 C   0  0
    3.1020   -0.9040    0.0000 O   0  0
    2.9820   -1.7190    0.0000 C   0  0
    2.2820   -2.1420    0.0000 C   0  0
    1.6210   -1.6640    0.0000 O   0  0
    0.8820   -2.0760    0.0000 P   0  0
    1.2360   -2.8380    0.0000 O   0  0
    0.7160   -1.2560    0.0000 O   0  5
    0.0930   -2.3760    0.0000 O   0  0
   -0.6720   -2.0130    0.0000 P   0  0
   -1.0920   -2.7400    0.0000 O   0  0
   -0.3130   -1.2560    0.0000 O   0  0
   -1.3720   -1.5420    0.0000 O   0  0
   -1.2640   -0.7320    0.0000 C   0  0
   -1.9200   -0.2860    0.0000 C   0  0
   -1.9650    0.5350    0.0000 O   0  0
   -2.7560    0.7510    0.0000 C   0  0
   -3.2050    0.0240    0.0000 C   0  0
   -4.0370   -0.1910    0.0000 O   0  0
   -4.6910    0.3690    0.0000 P   0  0
   -5.3160   -0.1750    0.0000 O   0  0
   -3.9380    0.6840    0.0000 O   0  0
   -5.3840    0.8620    0.0000 O   0  0
   -2.6770   -0.6010    0.0000 C   0  0
   -2.9440   -1.3880    0.0000 O   0  0
   -2.8040    1.6240    0.0000 N   0  0
   -2.3330    2.3050    0.0000 C   0  0
   -1.5920    2.2660    0.0000 Br  0  0
   -2.7690    3.0150    0.0000 N   0  0
   -3.5070    2.8900    0.0000 C   0  0
   -3.3970    2.3820    0.0000 C   0  0
   -3.9940    1.6410    0.0000 N   0  0
   -4.4740    2.9490    0.0000 N   0  0
   -4.9390    2.2850    0.0000 C   0  0
   -4.5310    1.6450    0.0000 N   0  0
   -3.5070    1.8360    0.0000 C   0  0
    3.7190   -2.0880    0.0000 C   0  0
    3.8510   -2.9030    0.0000 O   0  0
    4.2970   -1.5000    0.0000 C   0  0
    5.1120   -1.6240    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 48  1  0
 11 12  1  0
 12 13  1  0
 12 46  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 27 33  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 33 34  1  0
 35 36  1  0
 35 45  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03962

> <Synonyms>
Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate

> <Origin>
Drug

> <PreferredName>
Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate

> <Canonical_Smiles>
NC(=O)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4c(Br)nc5c(N)ncnc45)C(O)C2O

> <MMDid>
38005

> <Molecular_Formula>
C21H27BrN7O17P3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
820.9859716

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    1.5000    0.9490    0.0000 C   0  0
    1.5000    0.1240    0.0000 As  0  0
    2.2150   -0.2890    0.0000 C   0  0
    0.7860   -0.2890    0.0000 S   0  0
    0.0710    0.1240    0.0000 C   0  0
   -0.6430   -0.2890    0.0000 C   0  0
   -0.6430   -1.1140    0.0000 N   0  0
   -1.3580    0.1240    0.0000 C   0  0
   -1.3580    0.9490    0.0000 O   0  0
   -2.0720   -0.2890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03963

> <Synonyms>
S-(Dimethylarsenic)Cysteine

> <Origin>
Drug

> <PreferredName>
S-(Dimethylarsenic)Cysteine

> <Canonical_Smiles>
C[As](C)SCC(N)C(=O)O

> <MMDid>
38006

> <Molecular_Formula>
C5H12AsNO2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
224.9804714

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -0.6600   -1.3960    0.0000 O   0  0
   -0.6600   -0.5710    0.0000 C   0  0
   -1.3740   -0.1590    0.0000 C   0  0
   -1.3740    0.6660    0.0000 O   0  5
   -2.0880   -0.5710    0.0000 O   0  0
    0.0550   -0.1590    0.0000 C   0  0
    0.7690   -0.5710    0.0000 C   0  0
    1.4840   -0.1590    0.0000 C   0  0
    1.4840    0.6660    0.0000 O   0  5
    2.1980   -0.5710    0.0000 O   0  0
    0.0550    0.6660    0.0000 C   0  0
   -0.6600    1.0790    0.0000 O   0  5
    0.7690    1.0790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  CHG  3   4  -1   9  -1  12  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03964

> <Synonyms>
4-Hydroxy-Aconitate Ion

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-Aconitate Ion

> <Canonical_Smiles>
OC(C(=O)[O-])\C(=C\C(=O)[O-])\C(=O)[O-]

> <MMDid>
38007

> <Molecular_Formula>
C6H3O7

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
186.986233

$$$$

  SciTegic01210911002D

 49 53  0  0  1  0            999 V2000
    5.5530   -0.7680    0.0000 C   0  0
    4.8380   -0.3560    0.0000 O   0  0
    4.1240   -0.7680    0.0000 C   0  0
    3.4100   -0.3560    0.0000 C   0  0
    3.4100    0.4690    0.0000 O   0  0
    2.6950    0.8820    0.0000 C   0  0
    1.9810    0.4690    0.0000 O   0  0
    2.6950    1.7060    0.0000 C   0  0
    3.3620    2.1910    0.0000 N   0  0
    3.1080    2.9760    0.0000 C   0  0
    3.5920    3.6440    0.0000 C   0  0
    2.2830    2.9760    0.0000 C   0  0
    2.0280    2.1910    0.0000 C   0  0
    2.6950   -0.7680    0.0000 C   0  0
    1.9810   -0.3560    0.0000 O   0  0
    2.6950   -1.5940    0.0000 C   0  0
    1.9810   -2.0060    0.0000 O   0  0
    1.2660   -1.5940    0.0000 C   0  0
    1.2660   -0.7680    0.0000 C   0  0
    0.5520   -0.3560    0.0000 C   0  0
   -0.1630   -0.7680    0.0000 C   0  0
   -0.8770   -0.3560    0.0000 C   0  0
   -1.5920   -0.7680    0.0000 C   0  0
   -2.3060   -0.3560    0.0000 N   0  0
   -2.3060    0.4690    0.0000 C   0  0
   -1.5920    0.8820    0.0000 O   0  0
   -3.0210    0.8820    0.0000 C   0  0
   -3.0210    1.7060    0.0000 C   0  0
   -3.7350    2.1190    0.0000 C   0  0
   -4.4500    1.7060    0.0000 C   0  0
   -5.1640    2.1190    0.0000 O   0  0
   -4.4500    0.8820    0.0000 C   0  0
   -5.1640    0.4690    0.0000 C   0  0
   -5.8790    0.8820    0.0000 C   0  0
   -6.5930    0.4690    0.0000 C   0  0
   -6.5930   -0.3560    0.0000 C   0  0
   -7.3080    0.8820    0.0000 C   0  0
   -3.7350    0.4690    0.0000 C   0  0
   -1.5920   -1.5940    0.0000 C   0  0
   -2.3060   -2.0060    0.0000 O   0  0
   -0.8770   -2.0060    0.0000 O   0  0
   -0.1630   -1.5940    0.0000 C   0  0
    0.5520   -2.0060    0.0000 C   0  0
    0.5520   -2.8310    0.0000 Cl  0  0
   -0.8770    0.4690    0.0000 O   0  0
    3.4100   -2.0060    0.0000 O   0  0
    4.1240   -1.5940    0.0000 C   0  0
    4.9280   -1.7760    0.0000 C   0  0
    4.6850   -2.1990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 47  1  0
  4  5  1  0
  4 14  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 46  1  0
 17 18  1  0
 18 19  1  0
 18 43  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 42  2  0
 22 23  2  0
 22 45  1  0
 23 24  1  0
 23 39  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 38  2  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03966

> <Synonyms>
Clorobiocin

> <Origin>
Drug

> <PreferredName>
Clorobiocin

> <Canonical_Smiles>
COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc3ccc4C(=C(NC(=O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C)C

> <MMDid>
38008

> <Molecular_Formula>
C35H37ClN2O11

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.20859071

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
   -1.2020   -0.1540    0.0000 C   0  0
   -0.3770   -0.1540    0.0000 N   0  0
    0.1080   -0.8210    0.0000 C   0  0
   -0.1470   -1.6060    0.0000 O   0  0
    0.8920   -0.5660    0.0000 C   0  0
    0.8920    0.2590    0.0000 C   0  0
    0.1080    0.5140    0.0000 C   0  0
   -0.3680    1.1880    0.0000 C   0  0
    0.0960    1.3390    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03968

> <Synonyms>
1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine

> <Origin>
Drug

> <PreferredName>
1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine

> <Canonical_Smiles>
CN1C(=O)CCC1(C)C

> <MMDid>
38009

> <Molecular_Formula>
C7H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.099714

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 C   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 O   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 C   0  0
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 N   0  3
    4.7600   -0.2020    0.0000 C   0  0
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 O   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  0
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  0
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  2   8   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03969

> <Synonyms>
3-Acetyl Pyridine Adenine Dinucleotide

> <Origin>
Drug

> <PreferredName>
3-Acetyl Pyridine Adenine Dinucleotide

> <Canonical_Smiles>
CC(=O)c1ccc[n+](c1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
38010

> <Molecular_Formula>
C22H28N6O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.113878

$$$$

  SciTegic01210911002D

 24 27  0  0  1  0            999 V2000
    3.2100   -1.7940    0.0000 O   0  0
    3.1490   -0.9710    0.0000 C   0  0
    3.8300   -0.5060    0.0000 O   0  0
    2.4050   -0.6130    0.0000 C   0  0
    2.4050    0.2120    0.0000 N   0  0
    1.7600    0.7260    0.0000 C   0  0
    0.9560    0.5430    0.0000 C   0  0
    0.5980   -0.2000    0.0000 C   0  0
    0.9560   -0.9440    0.0000 S   0  0
    1.7600   -1.1270    0.0000 C   0  0
   -0.2270   -0.2000    0.0000 C   0  0
   -0.7120    0.4670    0.0000 C   0  0
   -1.4970    0.2120    0.0000 N   0  0
   -1.4970   -0.6130    0.0000 C   0  0
   -2.2810   -0.8680    0.0000 S   0  0
   -2.7660   -0.2000    0.0000 C   0  0
   -3.5510    0.0540    0.0000 C   0  0
   -3.5510    0.8800    0.0000 C   0  0
   -2.7660    1.1340    0.0000 C   0  0
   -2.2810    0.4670    0.0000 C   0  0
   -0.7120   -0.8680    0.0000 N   0  0
    0.4420    1.1880    0.0000 C   0  0
   -0.3740    1.0650    0.0000 O   0  0
    0.7430    1.9560    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 22  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 14 21  2  0
 15 16  1  0
 16 17  1  0
 16 20  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03970

> <Synonyms>
(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid

> <Origin>
Drug

> <PreferredName>
(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid

> <Canonical_Smiles>
OC(=O)C1=NC=C(C(SC1)c2cn3c4CCCc4sc3n2)C(=O)O

> <MMDid>
38011

> <Molecular_Formula>
C15H13N3O4S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.034749

$$$$

  SciTegic01210911002D

 66 71  0  0  1  0            999 V2000
    0.2060   -2.5940    0.0000 C   0  0
    0.2060   -1.7690    0.0000 C   0  0
    0.9200   -1.3560    0.0000 O   0  0
    0.9200   -0.5310    0.0000 C   0  0
    1.6350   -0.1190    0.0000 O   0  0
    2.3490   -0.5310    0.0000 C   0  0
    2.3490   -1.3560    0.0000 C   0  0
    1.6350   -1.7690    0.0000 O   0  0
    3.0640   -1.7690    0.0000 C   0  0
    3.0640   -2.5940    0.0000 O   0  0
    3.7780   -1.3560    0.0000 C   0  0
    4.4920   -1.7690    0.0000 O   0  0
    4.4920   -2.5940    0.0000 C   0  0
    5.2070   -3.0060    0.0000 C   0  0
    5.2070   -3.8310    0.0000 O   0  0
    5.9210   -4.2440    0.0000 C   0  0
    5.9210   -5.0690    0.0000 O   0  0
    6.6360   -3.8310    0.0000 C   0  0
    7.3500   -4.2440    0.0000 O   0  0
    6.6360   -3.0060    0.0000 C   0  0
    7.3500   -2.5940    0.0000 O   0  0
    5.9210   -2.5940    0.0000 C   0  0
    5.9210   -1.7690    0.0000 O   0  0
    3.7780   -0.5310    0.0000 O   0  0
    3.0640   -0.1190    0.0000 C   0  0
    3.0640    0.7060    0.0000 C   0  0
    3.7780    1.1190    0.0000 O   0  0
    0.2060   -0.1190    0.0000 C   0  0
    0.2060    0.7060    0.0000 O   0  0
   -0.5090   -0.5310    0.0000 C   0  0
   -1.2230   -0.1190    0.0000 O   0  0
   -0.5090   -1.3560    0.0000 C   0  0
   -1.2230   -1.7690    0.0000 N   0  0
   -1.9380   -1.3560    0.0000 C   0  0
   -1.9380   -0.5310    0.0000 C   0  0
   -2.6520   -0.1190    0.0000 C   0  0
   -2.6520    0.7060    0.0000 C   0  0
   -1.9380    1.1190    0.0000 O   0  0
   -3.3670   -0.5310    0.0000 C   0  0
   -4.0810   -0.1190    0.0000 O   0  0
   -4.0810    0.7060    0.0000 C   0  0
   -3.3670    1.1190    0.0000 O   0  0
   -3.3670    1.9440    0.0000 C   0  0
   -2.6520    2.3560    0.0000 C   0  0
   -1.9380    1.9440    0.0000 O   0  0
   -4.0810    2.3560    0.0000 C   0  0
   -4.0810    3.1810    0.0000 O   0  0
   -3.3670    3.5940    0.0000 C   0  0
   -2.6520    3.1810    0.0000 O   0  0
   -1.9380    3.5940    0.0000 C   0  0
   -1.2230    3.1810    0.0000 C   0  0
   -1.2230    2.3560    0.0000 O   0  0
   -1.9380    4.4190    0.0000 C   0  0
   -1.2230    4.8310    0.0000 O   0  0
   -2.6520    4.8310    0.0000 C   0  0
   -2.6520    5.6560    0.0000 O   0  0
   -3.3670    4.4190    0.0000 C   0  0
   -4.0810    4.8310    0.0000 O   0  0
   -4.7960    1.9440    0.0000 C   0  0
   -5.5100    2.3560    0.0000 O   0  0
   -4.7960    1.1190    0.0000 C   0  0
   -5.5100    0.7060    0.0000 O   0  0
   -3.3670   -1.3560    0.0000 C   0  0
   -4.0810   -1.7690    0.0000 O   0  0
   -2.6520   -1.7690    0.0000 C   0  0
   -2.6520   -2.5940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 65  1  0
 35 36  2  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 39 63  1  0
 40 41  1  0
 41 42  1  0
 41 61  1  0
 42 43  1  0
 43 44  1  0
 43 46  1  0
 44 45  1  0
 46 47  1  0
 46 59  1  0
 47 48  1  0
 48 49  1  0
 48 57  1  0
 49 50  1  0
 50 51  1  0
 50 53  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03971

> <Synonyms>
Acarbose Derived Hexasaccharide

> <Origin>
Drug

> <PreferredName>
Acarbose Derived Hexasaccharide

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(OCC3OC(O)C(O)C(O)C3O)OC2CO)C(O)C(O)C1NC4C=C(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(O)C4O

> <MMDid>
38012

> <Molecular_Formula>
C37H63NO28

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
969.353669

$$$$

  SciTegic01210911002D

 12 13  0  0  1  0            999 V2000
    1.9050    0.8940    0.0000 N   0  0
    1.1910    0.4810    0.0000 C   0  0
    0.4760    0.8940    0.0000 O   0  0
   -0.2380    0.4810    0.0000 C   0  0
   -0.9530    0.8940    0.0000 C   0  0
   -1.6670    0.4810    0.0000 C   0  0
   -1.6670   -0.3440    0.0000 C   0  0
   -0.9530   -0.7560    0.0000 C   0  0
   -0.2380   -0.3440    0.0000 C   0  0
    0.4760   -0.7560    0.0000 C   0  0
    0.4760   -1.5810    0.0000 O   0  0
    1.1910   -0.3440    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03972

> <Synonyms>
2-Amino-4h-1,3-Benzoxathiin-4-Ol

> <Origin>
Drug

> <PreferredName>
2-Amino-4h-1,3-Benzoxathiin-4-Ol

> <Canonical_Smiles>
NC1Oc2ccccc2C(O)S1

> <MMDid>
38013

> <Molecular_Formula>
C8H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.0354

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -1.7060   -0.8440    0.0000 N   0  0
   -1.6540   -0.0210    0.0000 C   0  0
   -0.9140    0.3450    0.0000 C   0  0
   -0.2280   -0.1130    0.0000 C   0  0
    0.5120    0.2530    0.0000 C   0  0
    1.1980   -0.2040    0.0000 C   0  0
    1.9380    0.1620    0.0000 N   0  0
    2.6240   -0.2960    0.0000 C   0  0
    2.5720   -1.1190    0.0000 N   0  3
    3.3640    0.0700    0.0000 N   0  0
   -2.3400    0.4360    0.0000 C   0  0
   -2.2870    1.2600    0.0000 O   0  0
   -3.0800    0.0700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03974

> <Synonyms>
L-Homoarginine

> <Origin>
Drug

> <PreferredName>
L-Homoarginine

> <Canonical_Smiles>
NC(CCCCNC(=N)[NH3+])C(=O)O

> <MMDid>
38014

> <Molecular_Formula>
C7H17N4O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
189.1357

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.5580    0.9660    0.0000 C   0  0
    0.7860    0.1730    0.0000 C   0  0
    1.5870   -0.0250    0.0000 C   0  0
    0.2140   -0.4210    0.0000 O   0  0
   -0.5860   -0.2230    0.0000 P   0  0
   -0.7840   -1.0240    0.0000 O   0  0
   -0.3880    0.5780    0.0000 O   0  0
   -1.3870   -0.0250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03976

> <Synonyms>
Phosphorylisopropane

> <Origin>
Drug

> <PreferredName>
Phosphorylisopropane

> <Canonical_Smiles>
CC(C)OP(=O)(O)O

> <MMDid>
38015

> <Molecular_Formula>
C3H9O4P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.023847

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -2.8510   -0.1340    0.0000 C   0  0
   -2.0850    0.1730    0.0000 N   0  3
   -2.3910    0.9390    0.0000 C   0  0
   -1.7790   -0.5930    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -0.6710   -0.0310    0.0000 C   0  0
    0.0950    0.2750    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    1.5100    0.0710    0.0000 C   0  0
    1.6270    0.8870    0.0000 N   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03977

> <Synonyms>
N-Trimethyllysine

> <Origin>
Drug

> <PreferredName>
N-Trimethyllysine

> <Canonical_Smiles>
C[N+](C)(C)CCCCC(N)C(=O)O

> <MMDid>
38016

> <Molecular_Formula>
C9H21N2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
189.160852

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
    1.0720   -0.8250    0.0000 N   0  0
    0.3570   -1.2380    0.0000 C   0  0
   -0.3570   -0.8250    0.0000 C   0  0
   -0.3570    0.0000    0.0000 C   0  0
    0.3570    0.4120    0.0000 C   0  0
    0.3570    1.2380    0.0000 C   0  0
   -0.3570    1.6500    0.0000 C   0  0
   -0.3570    2.4750    0.0000 O   0  0
   -1.0720    1.2380    0.0000 C   0  0
   -1.0720    0.4120    0.0000 C   0  0
    0.3570   -2.0620    0.0000 C   0  0
    1.0720   -2.4750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 11 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03978

> <Synonyms>
Tyrosinal

> <Origin>
Drug

> <PreferredName>
Tyrosinal

> <Canonical_Smiles>
NC(Cc1ccc(O)cc1)C=O

> <MMDid>
38017

> <Molecular_Formula>
C9H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.078979

$$$$

  SciTegic01210911002D

 50 50  0  0  1  0            999 V2000
  -12.8180    0.3760    0.0000 C   0  0
  -12.1080    0.7970    0.0000 C   0  0
  -11.3890    0.3930    0.0000 C   0  0
  -10.6800    0.8140    0.0000 C   0  0
   -9.9600    0.4100    0.0000 C   0  0
   -9.2510    0.8300    0.0000 C   0  0
   -8.5320    0.4260    0.0000 C   0  0
   -7.8220    0.8470    0.0000 C   0  0
   -7.1030    0.4430    0.0000 C   0  0
   -6.3930    0.8640    0.0000 C   0  0
   -5.6740    0.4600    0.0000 C   0  0
   -4.9640    0.8800    0.0000 C   0  0
   -4.2450    0.4760    0.0000 C   0  0
   -3.5350    0.8970    0.0000 C   0  0
   -2.8160    0.4930    0.0000 C   0  0
   -2.1060    0.9140    0.0000 C   0  0
   -2.1160    1.7390    0.0000 O   0  0
   -1.3870    0.5100    0.0000 O   0  0
   -0.6780    0.9300    0.0000 C   0  0
    0.0420    0.5260    0.0000 C   0  0
    0.0510   -0.2990    0.0000 C   0  0
    0.7700   -0.7030    0.0000 O   0  0
    0.7800   -1.5280    0.0000 P   0  0
    1.6050   -1.5180    0.0000 O   0  0
   -0.0450   -1.5370    0.0000 O   0  0
    0.7900   -2.3530    0.0000 O   0  0
    0.0800   -2.7740    0.0000 C   0  0
    0.0900   -3.5980    0.0000 C   0  0
    0.8090   -4.0030    0.0000 O   0  0
   -0.6200   -4.0190    0.0000 C   0  0
   -0.6100   -4.8440    0.0000 O   0  0
    0.7510    0.9470    0.0000 O   0  0
    1.4700    0.5430    0.0000 C   0  0
    1.4800   -0.2820    0.0000 O   0  0
    2.1800    0.9640    0.0000 C   0  0
    2.8990    0.5600    0.0000 C   0  0
    3.6090    0.9800    0.0000 C   0  0
    4.3280    0.5760    0.0000 C   0  0
    5.0380    0.9970    0.0000 C   0  0
    5.7570    0.5930    0.0000 C   0  0
    6.4670    1.0140    0.0000 C   0  0
    7.1860    0.6100    0.0000 C   0  0
    7.6070   -0.1000    0.0000 C   0  0
    8.0110    0.6190    0.0000 C   0  0
    8.7200    1.0400    0.0000 C   0  0
    9.4400    0.6360    0.0000 C   0  0
   10.1490    1.0570    0.0000 C   0  0
   10.8680    0.6530    0.0000 C   0  0
   11.5780    1.0730    0.0000 C   0  0
   12.2970    0.6690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 32  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03979

> <Synonyms>
1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

> <Origin>
Drug

> <PreferredName>
1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC1CC1CCCCCC

> <MMDid>
38018

> <Molecular_Formula>
C39H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.509787

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    0.3810   -1.5950    0.0000 O   0  0
    0.3810   -0.7700    0.0000 C   0  0
    1.0960   -0.3580    0.0000 C   0  0
    1.0960    0.4680    0.0000 C   0  0
    0.3810    0.8800    0.0000 O   0  0
   -0.3330    0.4680    0.0000 C   0  0
   -0.3330   -0.3580    0.0000 C   0  0
   -1.0480   -0.7700    0.0000 O   0  0
   -1.7620   -0.3580    0.0000 S   0  0
   -2.1750   -1.0720    0.0000 O   0  0
   -1.3500    0.3570    0.0000 O   0  0
   -2.4770    0.0550    0.0000 O   0  0
    1.8100    0.8800    0.0000 C   0  0
    1.8100    1.7050    0.0000 O   0  0
    2.5240    0.4680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03981

> <Synonyms>
1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid

> <Origin>
Drug

> <PreferredName>
1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid

> <Canonical_Smiles>
OC1C=C(OCC1OS(=O)(=O)O)C(=O)O

> <MMDid>
38019

> <Molecular_Formula>
C6H8O8S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.993991

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.4770   -1.6510    0.0000 O   0  0
    1.1920   -1.2390    0.0000 C   0  0
    1.9060   -1.6510    0.0000 O   0  0
    1.1920   -0.4140    0.0000 C   0  0
    1.9060   -0.0010    0.0000 O   0  0
    0.4770   -0.0010    0.0000 N   0  0
   -0.2380   -0.4140    0.0000 C   0  0
   -0.9520   -0.0010    0.0000 C   0  0
   -1.6660   -0.4140    0.0000 C   0  0
   -1.6660   -1.2390    0.0000 C   0  0
   -0.9520   -1.6510    0.0000 C   0  0
   -0.2380   -1.2390    0.0000 C   0  0
    0.1750   -1.9530    0.0000 C   0  0
    1.0000   -1.9530    0.0000 O   0  0
   -0.2380   -2.6680    0.0000 O   0  0
    0.4770    0.8240    0.0000 C   0  0
    1.1920    1.2360    0.0000 C   0  0
    1.1920    2.0610    0.0000 C   0  0
    0.4770    2.4740    0.0000 C   0  0
   -0.2380    2.0610    0.0000 C   0  0
   -0.9520    2.4740    0.0000 C   0  0
   -1.6660    2.0610    0.0000 C   0  0
   -1.6660    1.2360    0.0000 C   0  0
   -0.9520    0.8240    0.0000 C   0  0
   -0.2380    1.2360    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 16  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 25  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03982

> <Synonyms>
Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid

> <Origin>
Drug

> <PreferredName>
Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid

> <Canonical_Smiles>
OC(=O)C(=O)N(c1ccccc1C(=O)O)c2cccc3ccccc23

> <MMDid>
38020

> <Molecular_Formula>
C19H13NO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.079374

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
   -2.9080   -2.8890    0.0000 N   0  0
   -2.1560   -2.5480    0.0000 C   0  0
   -2.1150   -1.7240    0.0000 N   0  0
   -1.3830   -1.3490    0.0000 C   0  0
   -0.6870   -1.7870    0.0000 C   0  0
    0.0440   -1.3910    0.0000 N   0  0
    0.0710   -0.5610    0.0000 C   0  0
   -0.6360   -0.1370    0.0000 C   0  0
   -1.3600   -0.5260    0.0000 N   0  0
   -0.6290    0.6850    0.0000 O   0  0
    0.0880    1.0900    0.0000 C   0  0
    0.3790    1.8570    0.0000 C   0  0
   -0.3200    2.2890    0.0000 O   0  0
   -0.2490    3.1300    0.0000 P   0  0
   -1.0940    3.1950    0.0000 O   0  0
    0.5980    3.0750    0.0000 O   0  0
   -0.1850    3.9720    0.0000 O   0  0
    0.7940    0.6740    0.0000 C   0  0
    0.7940   -0.1480    0.0000 C   0  0
    1.5780   -0.3960    0.0000 S   0  0
    2.0890    0.2770    0.0000 Mo  0  5
    2.5640   -0.4520    0.0000 S   0  0
    2.4410    1.0670    0.0000 O   0  5
    2.9600    0.3640    0.0000 O   0  3
    1.5600    0.9360    0.0000 S   0  0
   -0.7280   -2.6180    0.0000 C   0  0
   -0.0440   -3.0880    0.0000 O   0  0
   -1.4630   -2.9950    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  2  0
 18 25  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 26 27  2  0
 26 28  1  0
M  CHG  3  21  -1  23  -1  24   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03983

> <Synonyms>
(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)

> <Origin>
Drug

> <PreferredName>
(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)

> <Canonical_Smiles>
NC1=NC2=C(NC3C(N2)OC(COP(=O)(O)O)C4=C3S[Mo-]([OH2+])([O-])(S)S4)C(=O)N1

> <MMDid>
38021

> <Molecular_Formula>
C10H15MoN5O8PS3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
551.888301

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    0.2940    2.5270    0.0000 O   0  0
    0.2940    1.7020    0.0000 C   0  0
   -0.4210    1.2890    0.0000 C   0  0
   -1.1350    1.7020    0.0000 C   0  0
   -1.1350    2.5270    0.0000 S   0  0
   -1.8500    2.9390    0.0000 C   0  0
   -1.8500    3.7640    0.0000 C   0  0
   -1.1350    4.1770    0.0000 C   0  0
   -1.1350    5.0020    0.0000 C   0  0
   -1.8500    5.4140    0.0000 C   0  0
   -2.5640    5.0020    0.0000 C   0  0
   -2.5640    4.1770    0.0000 C   0  0
   -0.4210    0.4640    0.0000 N   0  0
    0.2940    0.0520    0.0000 C   0  0
    1.0080    0.4640    0.0000 O   0  0
    0.2940   -0.7730    0.0000 C   0  0
   -0.4210   -1.1860    0.0000 C   0  0
   -0.4210   -2.0110    0.0000 C   0  0
   -1.1350   -2.4230    0.0000 C   0  0
   -1.1350   -3.2480    0.0000 C   0  0
   -0.4210   -3.6610    0.0000 C   0  0
    0.2940   -3.2480    0.0000 C   0  0
    0.2940   -2.4230    0.0000 C   0  0
    1.0080   -1.1860    0.0000 N   0  0
    1.0080   -2.0110    0.0000 C   0  0
    0.1830   -2.0110    0.0000 O   0  0
    1.7230   -2.4230    0.0000 N   0  0
    1.7230   -3.2480    0.0000 C   0  0
    2.4370   -3.6610    0.0000 C   0  0
    3.1520   -3.2480    0.0000 O   0  0
    3.1520   -2.4230    0.0000 C   0  0
    2.4370   -2.0110    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03984

> <Synonyms>
Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide

> <Origin>
Drug

> <PreferredName>
Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide

> <Canonical_Smiles>
O=CC(CSCc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3

> <MMDid>
38022

> <Molecular_Formula>
C24H29N3O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.187878

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    4.5980    0.0000    0.0000 N   0  3
    4.5980   -1.0000    0.0000 C   0  0  1  0  0  0
    5.4640   -1.5000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    5.5980    0.0000    0.0000 C   0  0
    4.5980   -3.0000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    2.8660    3.0000    0.0000 C   0  0
    2.8660    4.0000    0.0000 C   0  0
    2.0000    2.5000    0.0000 C   0  0
  2  1  1  1
  1  5  1  0
  1  7  1  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  9  1  0
  5 10  1  0
  6  8  1  0
  8  9  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03985

> <Synonyms>
R-azabisabolene

> <Origin>
Drug

> <PreferredName>
R-azabisabolene

> <Canonical_Smiles>
C[NH+](CCC=C(C)C)[C@H]1CCC(=CC1)C

> <MMDid>
38023

> <Molecular_Formula>
C14H26N

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
208.207073

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
   -2.5550   -1.8010    0.0000 C   0  0
   -1.8400   -1.3880    0.0000 N   0  0
   -1.8400   -0.5630    0.0000 C   0  0
   -1.1260   -0.1510    0.0000 N   0  0
   -0.4110   -0.5630    0.0000 C   0  0
   -0.4110   -1.3880    0.0000 C   0  0
    0.3730   -1.6430    0.0000 N   0  0
    0.8580   -0.9760    0.0000 N   0  0
    0.3730   -0.3080    0.0000 C   0  0
    0.6280    0.4760    0.0000 C   0  0
    1.4130    0.7310    0.0000 O   0  0
    1.4130    1.5560    0.0000 C   0  0
    2.0800    2.0410    0.0000 C   0  0
    2.8340    1.7060    0.0000 O   0  0
    0.6280    1.8110    0.0000 C   0  0
    0.3730    2.5960    0.0000 O   0  0
    0.1430    1.1440    0.0000 C   0  0
   -0.6820    1.1440    0.0000 O   0  0
   -1.1260   -1.8010    0.0000 C   0  0
   -1.1260   -2.6260    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  6 19  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03986

> <Synonyms>
6-Methyl-Formycin A

> <Origin>
Drug

> <PreferredName>
6-Methyl-Formycin A

> <Canonical_Smiles>
Cn1cnc2c(nnc2c1N)C3OC(CO)C(O)C3O

> <MMDid>
38024

> <Molecular_Formula>
C11H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.112405

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    3.3150    0.3630    0.0000 C   0  0
    3.3150   -0.4620    0.0000 O   0  0
    2.6010   -0.8740    0.0000 C   0  0
    1.8860   -0.4620    0.0000 C   0  0
    1.1720   -0.8740    0.0000 C   0  0
    0.4570   -0.4620    0.0000 C   0  0
    0.4570    0.3630    0.0000 N   0  0
    1.1720    0.7760    0.0000 C   0  0
   -0.2570    0.7760    0.0000 C   0  0
   -0.2570    1.6000    0.0000 C   0  0
   -0.9720    2.0130    0.0000 N   0  0
   -1.6860    1.6000    0.0000 C   0  0
   -2.4010    2.0130    0.0000 N   0  0
   -3.1150    1.6000    0.0000 C   0  0
   -3.8300    2.0130    0.0000 N   0  0
   -3.1150    0.7760    0.0000 N   0  0
   -2.4010    0.3630    0.0000 C   0  0
   -2.4010   -0.4620    0.0000 N   0  0
   -1.6860    0.7760    0.0000 C   0  0
   -0.9720    0.3630    0.0000 C   0  0
    1.1720   -1.7000    0.0000 C   0  0
    1.8860   -2.1120    0.0000 C   0  0
    1.8860   -2.9370    0.0000 O   0  0
    1.1720   -3.3500    0.0000 C   0  0
    2.6010   -1.7000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 25  2  0
  4  5  2  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 20  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03987

> <Synonyms>
2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

> <Origin>
Drug

> <PreferredName>
2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

> <Canonical_Smiles>
COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1

> <MMDid>
38025

> <Molecular_Formula>
C17H20N6O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.164774

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
   -0.8680   -0.9630    0.0000 N   0  0
   -0.8000   -0.1410    0.0000 C   0  0
   -0.0540    0.2110    0.0000 C   0  0
    0.6240   -0.2580    0.0000 C   0  0
    1.3700    0.0940    0.0000 C   0  0
    2.0480   -0.3760    0.0000 C   0  0
    2.7940   -0.0240    0.0000 N   0  3
   -1.4780    0.3290    0.0000 C   0  0
   -1.4100    1.1510    0.0000 N   0  0
   -2.2240   -0.0240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03988

> <Synonyms>
2,6-Diamino-Hexanoic Acid Amide

> <Origin>
Drug

> <PreferredName>
2,6-Diamino-Hexanoic Acid Amide

> <Canonical_Smiles>
NC(CCCC[NH3+])C(=O)N

> <MMDid>
38026

> <Molecular_Formula>
C6H16N3O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
146.129886

$$$$

  SciTegic01210911002D

 43 46  0  0  1  0            999 V2000
    1.0800   -4.0000    0.0000 O   0  0
    0.3660   -3.5880    0.0000 C   0  0
    0.3660   -2.7630    0.0000 C   0  0
    1.0800   -2.3500    0.0000 O   0  0
    1.0800   -1.5250    0.0000 C   0  0
    1.7940   -1.1130    0.0000 O   0  0
    2.5090   -1.5250    0.0000 C   0  0
    2.5090   -2.3500    0.0000 C   0  0
    3.2230   -2.7630    0.0000 C   0  0
    3.9380   -2.3500    0.0000 C   0  0
    3.9380   -1.5250    0.0000 C   0  0
    3.2230   -1.1130    0.0000 C   0  0
    4.6520   -2.7630    0.0000 N   0  3
    5.3670   -2.3500    0.0000 O   0  5
    4.6520   -3.5880    0.0000 O   0  0
    0.3660   -1.1130    0.0000 C   0  0
    0.3660   -0.2880    0.0000 O   0  0
   -0.3490   -1.5250    0.0000 C   0  0
   -1.0630   -1.1130    0.0000 O   0  0
   -1.0630   -0.2880    0.0000 C   0  0
   -0.3490    0.1250    0.0000 O   0  0
   -0.3490    0.9500    0.0000 C   0  0
    0.3660    1.3620    0.0000 C   0  0
    1.0800    0.9500    0.0000 O   0  0
   -1.0630    1.3620    0.0000 C   0  0
   -1.0630    2.1870    0.0000 O   0  0
   -1.7780    0.9500    0.0000 C   0  0
   -2.4920    1.3620    0.0000 S   0  0
   -2.4920    2.1870    0.0000 C   0  0
   -1.7780    2.6000    0.0000 O   0  0
   -1.7780    3.4250    0.0000 C   0  0
   -1.0630    3.8370    0.0000 C   0  0
   -0.3490    3.4250    0.0000 O   0  0
   -2.4920    3.8370    0.0000 C   0  0
   -2.4920    4.6620    0.0000 O   0  0
   -3.2070    3.4250    0.0000 C   0  0
   -3.9210    3.8370    0.0000 O   0  0
   -3.2070    2.6000    0.0000 C   0  0
   -3.9210    2.1870    0.0000 O   0  0
   -1.7780    0.1250    0.0000 C   0  0
   -2.4920   -0.2880    0.0000 O   0  0
   -0.3490   -2.3500    0.0000 C   0  0
   -1.0630   -2.7630    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 42  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 42  1  0
 19 20  1  0
 20 21  1  0
 20 40  1  0
 21 22  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 40  1  0
 28 29  1  0
 29 30  1  0
 29 38  1  0
 30 31  1  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 42 43  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB03990

> <Synonyms>
4'-Nitrophenyl-3i-Thiolaminaritrioside

> <Origin>
Drug

> <PreferredName>
4'-Nitrophenyl-3i-Thiolaminaritrioside

> <Canonical_Smiles>
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(O)C(OC3OC(CO)C(O)C(SC4OC(CO)C(O)C(O)C4O)C3O)C1O

> <MMDid>
38027

> <Molecular_Formula>
C24H35NO17S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.162575

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -0.3920   -1.0120    0.0000 C   0  0
    0.0210   -1.7270    0.0000 C   0  0
    0.0210   -2.5520    0.0000 O   0  0
    0.7350   -1.3140    0.0000 N   0  0
    0.7350   -0.4900    0.0000 C   0  0
    1.4500   -0.0770    0.0000 C   0  0
    2.1640   -0.4900    0.0000 O   0  0
    1.4500    0.7480    0.0000 C   0  0
    0.7350    1.1600    0.0000 C   0  0
    0.0210    0.7480    0.0000 O   0  0
    0.0210   -0.0770    0.0000 C   0  0
   -0.6940   -0.4900    0.0000 C   0  0
   -0.6940   -1.3140    0.0000 O   0  0
   -1.4080   -0.0770    0.0000 C   0  0
   -1.4080    0.7480    0.0000 O   0  0
   -2.1230   -0.4900    0.0000 C   0  0
   -2.8370   -0.0770    0.0000 O   0  0
    0.7350    1.9860    0.0000 C   0  0
    0.0210    2.3980    0.0000 O   0  0
    1.4500    2.3980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03991

> <Synonyms>
2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid

> <Origin>
Drug

> <PreferredName>
2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)C=C(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
38028

> <Molecular_Formula>
C11H17NO8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.095419

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    1.5720   -1.0180    0.0000 N   0  0
    0.8570   -1.4300    0.0000 C   0  0
    0.1430   -1.0180    0.0000 C   0  0
    0.1430   -0.1920    0.0000 N   0  0
   -0.5720    0.2200    0.0000 C   0  0
   -1.2860   -0.1920    0.0000 O   0  0
   -0.5720    1.0450    0.0000 C   0  0
    0.1430    1.4580    0.0000 C   0  0
    0.1430    2.2820    0.0000 C   0  0
   -0.5720    2.6950    0.0000 C   0  0
   -1.2860    2.2820    0.0000 C   0  0
   -1.2860    1.4580    0.0000 C   0  0
    0.8570   -2.2550    0.0000 C   0  0
    0.1430   -2.6680    0.0000 O   0  0
    1.5720   -2.6680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03992

> <Synonyms>
3-(Benzoylamino)-L-Alanine

> <Origin>
Drug

> <PreferredName>
3-(Benzoylamino)-L-Alanine

> <Canonical_Smiles>
NC(CNC(=O)c1ccccc1)C(=O)O

> <MMDid>
38029

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    6.9920    1.1050    0.0000 Cl  0  0
    2.5350   -0.9250    0.0000 O   0  0
    2.7710   -3.2250    0.0000 O   0  0
    3.6940    0.3630    0.0000 N   0  0
    4.0030    1.3140    0.0000 N   0  0
    4.5030   -0.2250    0.0000 C   0  0  1  0  0  0
    5.3120    0.3630    0.0000 C   0  0
    5.0030    1.3140    0.0000 C   0  0
    4.5030   -1.2250    0.0000 C   0  0
    5.5910    2.1230    0.0000 C   0  0
    2.7430    0.0540    0.0000 C   0  0
    3.6370   -1.7250    0.0000 C   0  0
    5.3690   -1.7250    0.0000 C   0  0
    6.5860    2.0180    0.0000 C   0  0
    5.1840    3.0360    0.0000 C   0  0
    3.6370   -2.7250    0.0000 C   0  0
    5.3690   -2.7250    0.0000 C   0  0
    2.0000    0.7230    0.0000 C   0  0
    4.5030   -3.2250    0.0000 C   0  0
    7.1730    2.8270    0.0000 C   0  0
    5.7720    3.8450    0.0000 C   0  0
    6.7670    3.7410    0.0000 C   0  0
  1 14  1  0
  2 11  2  0
  3 16  1  0
  4  5  1  0
  4  6  1  0
  4 11  1  0
  5  8  2  0
  6  7  1  1
  6  9  1  0
  7  8  1  0
  8 10  1  0
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 18  1  0
 12 16  1  0
 13 17  2  0
 14 20  1  0
 15 21  2  0
 16 19  2  0
 17 19  1  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03996

> <Synonyms>
3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol

> <Origin>
Drug

> <PreferredName>
3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol

> <Canonical_Smiles>
CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl

> <MMDid>
38030

> <Molecular_Formula>
C17H15ClN2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.08220571

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    0.2350   -0.8150    0.0000 N   0  0
    0.0420   -0.0120    0.0000 C   0  0
   -0.7490    0.2220    0.0000 C   0  0
   -1.3470   -0.3460    0.0000 O   0  0
   -2.1380   -0.1120    0.0000 P   0  0
   -2.3720   -0.9030    0.0000 O   0  0
   -1.9040    0.6790    0.0000 O   0  0
   -2.9290    0.1220    0.0000 O   0  0
    0.6400    0.5560    0.0000 C   0  0
    1.4320    0.3210    0.0000 C   0  0
    1.7070   -0.4560    0.0000 C   0  0
    2.5320   -0.4350    0.0000 N   0  0
    2.7660    0.3560    0.0000 C   0  0
    2.0860    0.8240    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03997

> <Synonyms>
Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester

> <Origin>
Drug

> <PreferredName>
Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester

> <Canonical_Smiles>
NC(COP(=O)(O)O)Cc1cnc[nH]1

> <MMDid>
38031

> <Molecular_Formula>
C6H12N3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.056544

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   -0.7010   -2.1270    0.0000 N   0  0
   -1.2530   -1.5140    0.0000 C   0  0
   -0.9980   -0.7290    0.0000 C   0  0
   -0.2140   -0.4740    0.0000 N   0  0
   -0.2140    0.3510    0.0000 C   0  0
    0.4540    0.8360    0.0000 C   0  0
    1.2080    0.5000    0.0000 C   0  0
    1.2940   -0.3200    0.0000 C   0  0
    2.0470   -0.6560    0.0000 C   0  0
    2.7150   -0.1710    0.0000 C   0  0
    3.4680   -0.5070    0.0000 O   0  0
    2.6290    0.6490    0.0000 C   0  0
    1.8750    0.9850    0.0000 C   0  0
   -0.9980    0.6060    0.0000 C   0  0
   -1.2530    1.3900    0.0000 O   0  0
   -1.4830   -0.0620    0.0000 N   0  0
   -2.3080   -0.0620    0.0000 C   0  0
   -2.7210    0.6530    0.0000 C   0  0
   -3.5460    0.6530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
  4  5  1  0
  5  6  2  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03998

> <Synonyms>
[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

> <Origin>
Drug

> <PreferredName>
[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

> <Canonical_Smiles>
NCC1=N\C(=C/c2ccc(O)cc2)\C(=O)N1CC=O

> <MMDid>
38032

> <Molecular_Formula>
C13H13N3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.095692

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    2.0350    0.2870    0.0000 C   0  0
    1.3720   -0.2050    0.0000 C   0  0
    0.6150    0.1230    0.0000 C   0  0
   -0.0470   -0.3690    0.0000 C   0  0
   -0.8040   -0.0410    0.0000 P   0  0
   -1.1320   -0.7980    0.0000 O   0  0
   -0.4770    0.7160    0.0000 O   0  0
   -1.5620    0.2870    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03999

> <Synonyms>
Butylphosphonate

> <Origin>
Drug

> <PreferredName>
Butylphosphonate

> <Canonical_Smiles>
CCCCP(=O)(O)O

> <MMDid>
38033

> <Molecular_Formula>
C4H11O3P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.044582

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    1.1430   -0.7700    0.0000 N   0  0
    0.4290   -1.1820    0.0000 C   0  0
   -0.2860   -0.7700    0.0000 C   0  0
   -0.2860    0.0550    0.0000 N   0  0
    0.4290    0.4680    0.0000 C   0  0
    0.4290    1.2920    0.0000 C   0  0
    1.1430    1.7050    0.0000 Br  0  0
   -0.2860    1.7050    0.0000 C   0  0
   -0.2860    2.5300    0.0000 O   0  0
   -1.0000    1.2920    0.0000 N   0  0
   -1.0000    0.4680    0.0000 C   0  0
   -1.7150    0.0550    0.0000 O   0  0
    0.4290   -2.0070    0.0000 C   0  0
   -0.2860   -2.4200    0.0000 O   0  0
    1.1430   -2.4200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04000

> <Synonyms>
Bromo-Willardiine

> <Origin>
Drug

> <PreferredName>
Bromo-Willardiine

> <Canonical_Smiles>
NC(CN1C=C(Br)C(=O)NC1=O)C(=O)O

> <MMDid>
38034

> <Molecular_Formula>
C7H8BrN3O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.9698196

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    2.2610    1.1920    0.0000 O   0  0
    1.5470    1.6040    0.0000 C   0  0
    1.5470    2.4290    0.0000 O   0  0
    0.8320    1.1920    0.0000 C   0  0
    0.1180    1.6040    0.0000 O   0  0
    0.8320    0.3670    0.0000 N   0  0
    0.1180   -0.0460    0.0000 C   0  0
   -0.5960    0.3670    0.0000 C   0  0
   -1.3110   -0.0460    0.0000 C   0  0
   -2.0960    0.2090    0.0000 N   0  0
   -2.5800   -0.4580    0.0000 C   0  0
   -2.0960   -1.1260    0.0000 C   0  0
   -1.3110   -0.8710    0.0000 C   0  0
   -0.5960   -1.2830    0.0000 C   0  0
    0.1180   -0.8710    0.0000 C   0  0
    0.8320   -1.2830    0.0000 C   0  0
    1.5470   -0.8710    0.0000 O   0  0
    0.8320   -2.1080    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04001

> <Synonyms>
6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O

> <MMDid>
38035

> <Molecular_Formula>
C11H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.043323

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.1460   -3.1970    0.0000 N   0  0
   -0.6790   -3.1970    0.0000 S   0  0
   -1.5040   -3.1970    0.0000 O   0  0
   -0.6790   -4.0220    0.0000 O   0  0
   -0.6790   -2.3720    0.0000 C   0  0
    0.0360   -1.9590    0.0000 C   0  0
    0.0360   -1.1340    0.0000 C   0  0
   -0.6790   -0.7220    0.0000 C   0  0
   -1.3930   -1.1340    0.0000 C   0  0
   -1.3930   -1.9590    0.0000 C   0  0
   -0.6790    0.1030    0.0000 C   0  0
   -1.3930    0.5160    0.0000 O   0  0
    0.0360    0.5160    0.0000 N   0  0
    0.0360    1.3410    0.0000 C   0  0
    0.7500    1.7530    0.0000 C   0  0
    0.7500    2.5780    0.0000 C   0  0
    1.4650    2.9910    0.0000 C   0  0
    1.4650    3.8160    0.0000 N   0  0
    2.1790    4.2280    0.0000 C   0  0
    2.1790    5.0530    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04002

> <Synonyms>
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide

> <Origin>
Drug

> <PreferredName>
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS

> <MMDid>
38036

> <Molecular_Formula>
C12H19N3O3S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.086784

$$$$

  SciTegic01210911002D

 43 45  0  0  1  0            999 V2000
   -1.1700   -2.0600    0.0000 C   0  0
   -0.4560   -1.6470    0.0000 C   0  0
   -0.4560   -0.8220    0.0000 N   0  0
   -1.1700   -0.4100    0.0000 C   0  0
   -1.8850   -0.8220    0.0000 O   0  0
   -1.1700    0.4150    0.0000 C   0  0
   -1.8850    0.8280    0.0000 C   0  0
   -1.8850    1.6530    0.0000 C   0  0
   -1.1700    2.0650    0.0000 C   0  0
   -1.1700    2.8900    0.0000 C   0  0
   -1.8850    3.3030    0.0000 C   0  0
   -1.8850    4.1280    0.0000 O   0  0
   -1.1700    4.5400    0.0000 C   0  0
   -1.1700    5.3650    0.0000 C   0  0
   -1.8850    5.7780    0.0000 O   0  0
   -0.4560    5.7780    0.0000 O   0  0
   -2.5990    2.8900    0.0000 C   0  0
   -2.5990    2.0650    0.0000 C   0  0
   -3.3140    3.3030    0.0000 P   0  0
   -3.7260    2.5880    0.0000 O   0  0
   -2.9010    4.0170    0.0000 O   0  0
   -4.0280    3.7150    0.0000 O   0  0
   -0.4560    0.8280    0.0000 N   0  0
   -0.4560    1.6530    0.0000 C   0  0
   -0.8680    2.3670    0.0000 C   0  0
    0.2590    2.0650    0.0000 O   0  0
    0.2590   -2.0600    0.0000 C   0  0
    0.2590   -2.8850    0.0000 C   0  0
    0.9730   -3.2970    0.0000 C   0  0
    1.6880   -2.8850    0.0000 C   0  0
    2.4020   -3.2970    0.0000 O   0  0
    2.4020   -4.1220    0.0000 C   0  0
    3.1170   -4.5350    0.0000 C   0  0
    3.1170   -5.3600    0.0000 C   0  0
    3.8310   -5.7720    0.0000 C   0  0
    4.5460   -5.3600    0.0000 C   0  0
    4.5460   -4.5350    0.0000 C   0  0
    3.8310   -4.1220    0.0000 C   0  0
    1.6880   -2.0600    0.0000 C   0  0
    0.9730   -1.6470    0.0000 C   0  0
    2.4020   -1.6470    0.0000 C   0  0
    2.4020   -0.8220    0.0000 N   0  0
    3.1170   -2.0600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 27  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 23  1  0
  7  8  1  0
  8  9  1  0
  8 18  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 17  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 40  2  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 39  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04003

> <Synonyms>
(4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid

> <Origin>
Drug

> <PreferredName>
(4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid

> <Canonical_Smiles>
CC(NC(=O)C(Cc1ccc(OCC(=O)O)c(c1)P(=O)(O)O)NC(=O)C)c2ccc(OCC3CCCCC3)c(c2)C(=O)N

> <MMDid>
38037

> <Molecular_Formula>
C29H38N3O10P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.229484

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.8570   -3.4650    0.0000 C   0  0
    1.5720   -3.0520    0.0000 N   0  0
    2.2860   -3.4650    0.0000 C   0  0
    1.5720   -2.2280    0.0000 C   0  0
    0.8570   -1.8150    0.0000 C   0  0
    0.8570   -0.9900    0.0000 S   0  0
    0.1430   -0.5780    0.0000 C   0  0
    0.1430    0.2480    0.0000 C   0  0
    0.8570    0.6600    0.0000 C   0  0
    0.8570    1.4850    0.0000 C   0  0
    1.5720    1.8980    0.0000 N   0  0
    0.1430    1.8980    0.0000 C   0  0
   -0.5720    1.4850    0.0000 C   0  0
   -1.2860    1.8980    0.0000 C   0  0
   -1.2860    2.7220    0.0000 O   0  0
   -2.0010    1.4850    0.0000 N   0  0
   -2.0010    0.6600    0.0000 C   0  0
   -1.2860    0.2480    0.0000 N   0  0
   -0.5720    0.6600    0.0000 C   0  0
   -2.7150    0.2480    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 19  2  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04004

> <Synonyms>
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One

> <Origin>
Drug

> <PreferredName>
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One

> <Canonical_Smiles>
CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N

> <MMDid>
38038

> <Molecular_Formula>
C13H19N5OS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.131031

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    3.1050    0.8020    0.0000 N   0  0
    2.2800    0.8020    0.0000 C   0  0
    1.7950    1.4690    0.0000 N   0  0
    1.0100    1.2140    0.0000 C   0  0
    0.2960    1.6270    0.0000 C   0  0
   -0.4180    1.2140    0.0000 C   0  0
   -0.4180    0.3890    0.0000 C   0  0
    0.2960   -0.0230    0.0000 C   0  0
    1.0100    0.3890    0.0000 N   0  0
    1.7950    0.1340    0.0000 C   0  0
    2.0500   -0.6500    0.0000 C   0  0
    2.8570   -0.8220    0.0000 O   0  0
    1.4980   -1.2640    0.0000 C   0  0
    0.6910   -1.0920    0.0000 C   0  0
    0.1390   -1.7050    0.0000 C   0  0
    0.3940   -2.4900    0.0000 C   0  0
    1.2010   -2.6610    0.0000 C   0  0
    1.7530   -2.0480    0.0000 C   0  0
   -1.1330   -0.0230    0.0000 C   0  0
   -1.1330   -0.8480    0.0000 O   0  0
   -1.8480    0.3890    0.0000 C   0  0
   -1.8480    1.2140    0.0000 C   0  0
   -1.1330    1.6270    0.0000 F   0  0
   -2.5620    1.6270    0.0000 C   0  0
   -3.2760    1.2140    0.0000 C   0  0
   -3.2760    0.3890    0.0000 C   0  0
   -2.5620   -0.0230    0.0000 C   0  0
   -2.5620   -0.8480    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  4  9  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 19  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04006

> <Synonyms>
[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone

> <Origin>
Drug

> <PreferredName>
[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone

> <Canonical_Smiles>
Nc1nc2ccc(cn2c1C(=O)c3ccccc3)C(=O)c4c(F)cccc4F

> <MMDid>
38039

> <Molecular_Formula>
C21H13F2N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.0975834

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    2.7770   -1.4290    0.0000 C   0  0
    2.5330   -0.6410    0.0000 C   0  0
    2.2890   -1.4290    0.0000 C   0  0
    3.2480   -0.2280    0.0000 N   0  0
    3.2480    0.5970    0.0000 C   0  0
    3.9620    1.0090    0.0000 N   0  0
    2.5330    1.0090    0.0000 N   0  0
    1.8190    0.5970    0.0000 C   0  0
    1.1040    1.0090    0.0000 N   0  0
    1.8190   -0.2280    0.0000 N   0  0
    1.1040   -0.6410    0.0000 O   0  0
    0.3900   -0.2280    0.0000 C   0  0
   -0.3250   -0.6410    0.0000 C   0  0
   -1.0390   -0.2280    0.0000 C   0  0
   -1.7540   -0.6410    0.0000 O   0  0
   -2.4680   -0.2280    0.0000 C   0  0
   -2.4680    0.5970    0.0000 C   0  0
   -3.1830    1.0090    0.0000 C   0  0
   -3.8970    0.5970    0.0000 C   0  0
   -4.6120    1.0090    0.0000 Br  0  0
   -3.8970   -0.2280    0.0000 C   0  0
   -3.1830   -0.6410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 10  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04007

> <Synonyms>
Bromo-WR99210

> <Origin>
Drug

> <PreferredName>
Bromo-WR99210

> <Canonical_Smiles>
CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2

> <MMDid>
38040

> <Molecular_Formula>
C14H20BrN5O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.0800376

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    3.5620   -2.7250    0.0000 N   0  0
    3.5620   -1.9000    0.0000 C   0  0
    4.2760   -1.4880    0.0000 N   0  0
    2.8470   -1.4880    0.0000 C   0  0
    2.8470   -0.6630    0.0000 C   0  0
    2.1330   -0.2500    0.0000 C   0  0
    1.4180   -0.6630    0.0000 C   0  0
    0.6340   -0.4080    0.0000 N   0  0
    0.1490   -1.0750    0.0000 C   0  0
   -0.6760   -1.0750    0.0000 C   0  0
   -1.0890   -0.3610    0.0000 C   0  0
   -0.7530    0.3930    0.0000 N   0  0
   -1.3660    0.9450    0.0000 C   0  0
   -1.3660    1.7700    0.0000 C   0  0
   -2.0810    2.1830    0.0000 C   0  0
   -2.7950    1.7700    0.0000 C   0  0
   -2.7950    0.9450    0.0000 C   0  0
   -2.0810    0.5330    0.0000 C   0  0
   -1.9090   -0.2740    0.0000 N   0  0
   -2.4610   -0.8880    0.0000 Zn  0  0
   -2.0810    3.0080    0.0000 C   0  0
   -2.7950    3.4200    0.0000 N   0  0
   -1.3660    3.4200    0.0000 N   0  0
    0.6340   -1.7420    0.0000 N   0  0
    1.4180   -1.4880    0.0000 C   0  0
    2.1330   -1.9000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 26  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 25  2  0
  8  9  2  0
  9 10  1  0
  9 24  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 15 21  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04008

> <Synonyms>
Bis(5-Amidino-Benzimidazolyl)Methane Zinc

> <Origin>
Drug

> <PreferredName>
Bis(5-Amidino-Benzimidazolyl)Methane Zinc

> <Canonical_Smiles>
NC(=N)c1ccc2c(c1)nc(Cc3nc4ccc(cc4[nH]3)C(=N)N)n2[Zn]

> <MMDid>
38041

> <Molecular_Formula>
C17H15N8Zn

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.0711136

$$$$

  SciTegic01210911002D

 45 52  0  0  1  0            999 V2000
    4.2910   -1.4270    0.0000 C   0  0
    3.4800   -1.2790    0.0000 O   0  0
    3.2250   -0.4960    0.0000 C   0  0
    3.7500    0.1380    0.0000 O   0  0
    2.4260   -0.3480    0.0000 C   0  0
    2.1240    0.4540    0.0000 C   0  0
    1.3850    0.9460    0.0000 C   0  0
    0.7920    1.6340    0.0000 C   0  0
    1.4890    2.2210    0.0000 C   0  0
    0.0470    1.3260    0.0000 C   0  0
   -0.5980    1.7360    0.0000 C   0  0
   -1.2790    1.3980    0.0000 C   0  0
   -1.3730    0.5630    0.0000 N   0  0
   -2.2000    0.4860    0.0000 C   0  0
   -2.5460   -0.2230    0.0000 C   0  0
   -2.1400   -0.9110    0.0000 C   0  0
   -1.3380   -0.9090    0.0000 N   0  0
   -1.1500   -1.7480    0.0000 C   0  0
   -0.4740   -2.0180    0.0000 C   0  0
   -0.2760   -0.9950    0.0000 C   0  0
   -0.0220   -0.7370    0.0000 N   0  0
    1.0370    0.0040    0.0000 C   0  0
    1.2880   -0.3120    0.0000 C   0  0
    0.8890    0.3860    0.0000 C   0  0
    0.0470    0.5080    0.0000 N   0  0
   -0.6430   -0.1500    0.0000 Fe  0  0
    1.1410   -0.8140    0.0000 C   0  0
    0.4850   -1.3140    0.0000 C   0  0
    0.5890   -2.1320    0.0000 C   0  0
    1.9020   -1.1330    0.0000 C   0  0
    0.7830    0.9390    0.0000 C   0  0
    1.3850    1.5920    0.0000 C   0  0
    2.2330    1.5610    0.0000 O   0  0
    0.7610    2.3050    0.0000 O   0  0
    1.0580    3.0780    0.0000 C   0  0
   -1.7610   -2.2230    0.0000 C   0  0
   -1.1520   -2.8790    0.0000 C   0  0
   -0.3370   -3.1530    0.0000 C   0  0
   -2.4310   -1.7170    0.0000 C   0  0
   -2.8930   -2.4170    0.0000 C   0  0
   -2.5820    1.2440    0.0000 C   0  0
   -1.9910    1.8110    0.0000 C   0  0
   -2.0840    2.6630    0.0000 C   0  0
   -3.3980    1.4860    0.0000 C   0  0
   -3.9410    0.8550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 25  1  0
 11 12  1  0
 12 13  1  0
 12 42  2  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 14 41  2  0
 15 16  2  0
 16 17  1  0
 16 39  1  0
 17 18  1  0
 17 26  1  0
 18 19  2  0
 18 36  1  0
 19 20  1  0
 20 21  1  0
 20 28  2  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 36 37  1  0
 36 39  2  0
 37 38  2  0
 39 40  1  0
 41 42  1  0
 41 44  1  0
 42 43  1  0
 44 45  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04009

> <Synonyms>
Dimethyl Propionate Ester Heme

> <Origin>
Drug

> <PreferredName>
Dimethyl Propionate Ester Heme

> <Canonical_Smiles>
COC(=O)CCC1=C(C)C2=Cc3c(C)c(C=C)c4C=C5N6C(=Cc7c(C)c(CCC(=O)OC)c8C=C1N2[Fe]6(n78)n34)C(=C5C)C=C

> <MMDid>
38042

> <Molecular_Formula>
C36H36FeN4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.2132708

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    3.4580   -0.9970    0.0000 C   0  0
    2.6320   -0.9970    0.0000 O   0  0
    2.2200   -0.2830    0.0000 C   0  0
    2.6320    0.4320    0.0000 C   0  0
    2.2200    1.1460    0.0000 C   0  0
    1.3950    1.1460    0.0000 C   0  0
    0.9820    0.4320    0.0000 C   0  0
    1.3950   -0.2830    0.0000 C   0  0
    0.1580    0.4320    0.0000 C   0  0
   -0.3270    1.0990    0.0000 N   0  0
   -1.1120    0.8440    0.0000 C   0  0
   -1.8260    1.2570    0.0000 C   0  0
   -2.5410    0.8440    0.0000 C   0  0
   -2.5410    0.0190    0.0000 C   0  0
   -1.8260   -0.3930    0.0000 C   0  0
   -1.8260   -1.2180    0.0000 C   0  0
   -1.1120   -1.6310    0.0000 N   0  0
   -2.5410   -1.6310    0.0000 O   0  0
   -1.1120    0.0190    0.0000 C   0  0
   -0.3270   -0.2360    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 20  1  0
 10 11  1  0
 11 12  1  0
 11 19  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04010

> <Synonyms>
2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide

> <Origin>
Drug

> <PreferredName>
2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide

> <Canonical_Smiles>
COc1cccc(c1)c2nc3cccc(C(=O)N)c3[nH]2

> <MMDid>
38043

> <Molecular_Formula>
C15H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.100777

$$$$

  SciTegic01210911002D

 34 39  0  0  0  0            999 V2000
    6.2660   -1.1440    0.0000 C   0  0
    5.5520   -0.7320    0.0000 N   0  0
    5.5520    0.0930    0.0000 C   0  0
    4.8380    0.5060    0.0000 C   0  0
    4.1230    0.0930    0.0000 N   0  0
    4.1230   -0.7320    0.0000 C   0  0
    4.8380   -1.1440    0.0000 C   0  0
    3.4090    0.5060    0.0000 C   0  0
    3.4090    1.3310    0.0000 C   0  0
    2.6940    1.7430    0.0000 C   0  0
    1.9800    1.3310    0.0000 C   0  0
    1.1950    1.5860    0.0000 N   0  0
    0.7100    0.9180    0.0000 C   0  0
    1.1950    0.2510    0.0000 N   0  0
    1.9800    0.5060    0.0000 C   0  0
    2.6940    0.0930    0.0000 C   0  0
   -0.1150    0.9180    0.0000 C   0  0
   -0.5270    1.6330    0.0000 C   0  0
   -1.3520    1.6330    0.0000 C   0  0
   -1.7650    0.9180    0.0000 C   0  0
   -2.5720    0.7470    0.0000 N   0  0
   -2.6580   -0.0740    0.0000 C   0  0
   -1.9040   -0.4090    0.0000 N   0  0
   -1.3520    0.2040    0.0000 C   0  0
   -0.5270    0.2040    0.0000 C   0  0
   -3.3720   -0.4860    0.0000 C   0  0
   -4.0870   -0.0740    0.0000 C   0  0
   -4.8020   -0.4860    0.0000 C   0  0
   -4.8020   -1.3110    0.0000 C   0  0
   -4.0870   -1.7240    0.0000 C   0  0
   -3.3720   -1.3110    0.0000 C   0  0
   -5.5160   -1.7240    0.0000 N   0  0
   -5.5160   -2.5490    0.0000 C   0  0
   -6.2300   -1.3110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 16  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  2  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 17 25  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 24  2  0
 21 22  2  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04011

> <Synonyms>
2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

> <Origin>
Drug

> <PreferredName>
2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

> <Canonical_Smiles>
CN(C)c1ccc(cc1)c2nc3ccc(cc3[nH]2)c4nc5ccc(cc5[nH]4)N6CCN(C)CC6

> <MMDid>
38044

> <Molecular_Formula>
C27H29N7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.248443

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    1.4550   -2.6740    0.0000 C   0  0
    2.1700   -2.2610    0.0000 C   0  0
    2.8840   -2.6740    0.0000 C   0  0
    2.1700   -1.4360    0.0000 C   0  0
    1.4550   -1.0240    0.0000 C   0  0
    1.4550   -0.1990    0.0000 N   0  0
    0.7410    0.2140    0.0000 C   0  0
    0.0260   -0.1990    0.0000 O   0  0
    0.7410    1.0390    0.0000 C   0  0
    1.4550    1.4510    0.0000 C   0  0
    1.4550    2.2760    0.0000 S   0  0
    0.7410    2.6890    0.0000 C   0  0
    0.0260    2.2760    0.0000 C   0  0
    0.0260    1.4510    0.0000 N   0  0
   -0.6880    1.0390    0.0000 S   0  0
   -0.2760    0.3240    0.0000 O   0  0
   -1.1000    1.7530    0.0000 O   0  0
   -1.4020    0.6260    0.0000 C   0  0
   -2.1170    1.0390    0.0000 C   0  0
   -2.8310    0.6260    0.0000 C   0  0
   -2.8310   -0.1990    0.0000 C   0  0
   -3.5460   -0.6110    0.0000 C   0  0
   -2.1170   -0.6110    0.0000 C   0  0
   -1.4020   -0.1990    0.0000 C   0  0
    0.7410   -1.4360    0.0000 C   0  0
    0.0260   -1.0240    0.0000 O   0  0
    0.7410   -2.2610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04012

> <Synonyms>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine

> <Origin>
Drug

> <PreferredName>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine

> <Canonical_Smiles>
CC(C)CC(NC(=O)C1CSCCN1S(=O)(=O)c2ccc(C)cc2)C(=O)O

> <MMDid>
38045

> <Molecular_Formula>
C18H26N2O5S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.128315

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
    1.7790   -2.0990    0.0000 C   0  0
    0.9750   -1.9160    0.0000 O   0  0
    0.7310   -1.1280    0.0000 C   0  0
    1.2920   -0.5230    0.0000 O   0  0
   -0.0740   -0.9450    0.0000 N   0  0
   -0.3170   -0.1570    0.0000 C   0  0
    0.3970    0.2560    0.0000 O   0  0
    0.3970    1.0800    0.0000 C   0  0
    1.1120    1.4930    0.0000 C   0  0
    1.8260    1.0800    0.0000 O   0  0
   -0.3170    1.4930    0.0000 C   0  0
   -0.3170    2.3180    0.0000 O   0  0
   -1.0320    1.0800    0.0000 C   0  0
   -1.7460    1.4930    0.0000 O   0  0
   -1.0320    0.2560    0.0000 C   0  0
   -1.7460   -0.1570    0.0000 O   0  0
   -0.5610   -0.9450    0.0000 C   0  0
   -1.3660   -1.1280    0.0000 N   0  0
    0.0000   -1.5500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  6 17  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04013

> <Synonyms>
1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide

> <Origin>
Drug

> <PreferredName>
1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide

> <Canonical_Smiles>
COC(=O)NC1(OC(CO)C(O)C(O)C1O)C(=O)N

> <MMDid>
38046

> <Molecular_Formula>
C9H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.090668

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    2.8650   -1.2420    0.0000 O   0  0
    2.8650   -0.4180    0.0000 N   0  0
    3.5800   -0.0050    0.0000 O   0  0
    2.1510   -0.0050    0.0000 C   0  0
    2.1510    0.8200    0.0000 C   0  0
    1.4360    1.2320    0.0000 C   0  0
    0.7220    0.8200    0.0000 C   0  0
   -0.0630    1.0750    0.0000 N   0  0
   -0.5480    0.4080    0.0000 C   0  0
   -0.0630   -0.2600    0.0000 C   0  0
   -0.2820   -1.0550    0.0000 C   0  0
   -1.0410   -1.3790    0.0000 C   0  0
   -1.0780   -2.2040    0.0000 O   0  0
   -1.7670   -0.9880    0.0000 N   0  0
   -1.9150   -0.1770    0.0000 C   0  0
   -2.7240   -0.0170    0.0000 C   0  0
   -2.9910    0.7630    0.0000 C   0  0
   -2.4480    1.3850    0.0000 C   0  0
   -1.6380    1.2250    0.0000 C   0  0
   -1.3720    0.4440    0.0000 C   0  0
    0.7220   -0.0050    0.0000 C   0  0
    1.4360   -0.4180    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 22  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 21  2  0
  8  9  1  0
  9 10  2  0
  9 20  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04014

> <Synonyms>
Alsterpaullone

> <Origin>
Drug

> <PreferredName>
Alsterpaullone

> <Canonical_Smiles>
ON(=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1

> <MMDid>
38047

> <Molecular_Formula>
C16H12N3O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.087867

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
    2.3820    0.1830    0.0000 C   0  0
    1.6670   -0.2290    0.0000 S   0  0
    0.9530    0.1830    0.0000 C   0  0
    0.2380   -0.2290    0.0000 C   0  0
   -0.4760    0.1830    0.0000 C   0  0
   -0.4760    1.0080    0.0000 N   0  0
   -1.1910   -0.2290    0.0000 P   0  0
   -1.1910   -1.0540    0.0000 O   0  0
   -1.9050    0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04015

> <Synonyms>
Methionine Phosphinate

> <Origin>
Drug

> <PreferredName>
Methionine Phosphinate

> <Canonical_Smiles>
CSCCC(N)P(=O)O

> <MMDid>
38048

> <Molecular_Formula>
C4H12NO2PS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.032637

$$$$

  SciTegic01210911002D

 49 55  0  0  1  0            999 V2000
    8.1140   -4.0000    0.0000 P   0  0
    2.9180    2.0000    0.0000 O   0  0
    6.3820   -1.0000    0.0000 O   0  0
    6.3820   -2.0000    0.0000 O   0  0
    7.6140   -4.8660    0.0000 O   0  0
    8.9800   -4.5000    0.0000 O   0  0
    8.6140   -3.1340    0.0000 O   0  0
    4.6500    2.0000    0.0000 N   0  0
    7.2480    0.5000    0.0000 N   0  0
    6.3820    1.0000    0.0000 C   0  0
    6.3820    2.0000    0.0000 C   0  0
    5.5160    0.5000    0.0000 C   0  0
    5.5160    2.5000    0.0000 C   0  0
    4.6500    1.0000    0.0000 C   0  0
    3.7840    2.5000    0.0000 C   0  0
    7.2480   -0.5000    0.0000 C   0  0
    8.1140    1.0000    0.0000 C   0  0
    8.1140   -1.0000    0.0000 C   0  0
    3.7840    3.5000    0.0000 C   0  0
    8.1140   -2.0000    0.0000 C   0  0
    7.2480   -3.5000    0.0000 C   0  0  1  0  0  0
    8.9800   -0.5000    0.0000 C   0  0
    7.2480   -2.5000    0.0000 C   0  0
    8.9800   -2.5000    0.0000 C   0  0
    9.8460   -1.0000    0.0000 C   0  0
    2.9180    4.0000    0.0000 C   0  0
    9.8460   -2.0000    0.0000 C   0  0
    4.6500    4.0000    0.0000 C   0  0
    6.3820   -4.0000    0.0000 C   0  0
    2.9180    5.0000    0.0000 C   0  0
    6.3820   -5.0000    0.0000 C   0  0
    4.6500    5.0000    0.0000 C   0  0
    3.7840    5.5000    0.0000 C   0  0
   10.7400   -0.4650    0.0000 C   0  0
   10.7400   -2.5350    0.0000 C   0  0
    5.5160   -3.5000    0.0000 C   0  0
    5.5160   -5.5000    0.0000 C   0  0
    2.0080    5.5070    0.0000 C   0  0
   11.6460   -0.9790    0.0000 C   0  0
    7.2920   -5.5070    0.0000 C   0  0
   11.6460   -2.0210    0.0000 C   0  0
    4.6500   -4.0000    0.0000 C   0  0
    4.6500   -5.0000    0.0000 C   0  0
    3.8000    6.5420    0.0000 C   0  0
    5.5000   -6.5420    0.0000 C   0  0
    2.0000    6.5480    0.0000 C   0  0
    7.3000   -6.5480    0.0000 C   0  0
    2.9020    7.0690    0.0000 C   0  0
    6.3980   -7.0690    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  7  2  0
  1 21  1  0
  2 15  2  0
  3 16  2  0
  4 23  2  0
  8 13  1  0
  8 14  1  0
  8 15  1  0
  9 10  1  0
  9 16  1  0
  9 17  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 19  1  0
 16 18  1  0
 18 20  1  0
 18 22  2  0
 19 26  2  0
 19 28  1  0
 20 23  1  0
 20 24  2  0
 21 23  1  6
 21 29  1  0
 22 25  1  0
 24 27  1  0
 25 27  2  0
 25 34  1  0
 26 30  1  0
 27 35  1  0
 28 32  2  0
 29 31  2  0
 29 36  1  0
 30 33  2  0
 30 38  1  0
 31 37  1  0
 31 40  1  0
 32 33  1  0
 33 44  1  0
 34 39  2  0
 35 41  2  0
 36 42  2  0
 37 43  2  0
 37 45  1  0
 38 46  2  0
 39 41  1  0
 40 47  2  0
 42 43  1  0
 44 48  2  0
 45 49  2  0
 46 48  1  0
 47 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04016

> <Synonyms>
2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid

> <Origin>
Drug

> <PreferredName>
2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid

> <Canonical_Smiles>
CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[C@@H](c6cccc7ccccc67)P(=O)(O)O

> <MMDid>
38049

> <Molecular_Formula>
C40H35N2O6P

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.223275

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.7140    0.7660    0.0000 C   0  0
    0.7140   -0.0590    0.0000 C   0  0
    1.4290   -0.4710    0.0000 C   0  0
    0.0000   -0.4710    0.0000 S   0  0
   -0.7140   -0.0590    0.0000 C   0  0
   -0.7140    0.7660    0.0000 N   0  0
   -1.4290   -0.4710    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04018

> <Synonyms>
S-Isopropyl-Isothiourea

> <Origin>
Drug

> <PreferredName>
S-Isopropyl-Isothiourea

> <Canonical_Smiles>
CC(C)SC(=N)N

> <MMDid>
38050

> <Molecular_Formula>
C4H10N2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.056469

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
   -2.5550   -3.8000    0.0000 O   0  0
   -2.5550   -2.9750    0.0000 C   0  0
   -1.8400   -2.5620    0.0000 C   0  0
   -1.8400   -1.7380    0.0000 C   0  0
   -2.5550   -1.3250    0.0000 C   0  0
   -2.5550   -0.5000    0.0000 C   0  0
   -1.8400   -0.0880    0.0000 C   0  0
   -1.8400    0.7380    0.0000 N   0  0
   -1.1260    1.1500    0.0000 C   0  0
   -0.4110    0.7380    0.0000 N   0  0
    0.3030    1.1500    0.0000 C   0  0
    1.0180    0.7380    0.0000 S   0  0
    1.0180   -0.0880    0.0000 C   0  0
    1.7320   -0.5000    0.0000 C   0  0
    1.7320   -1.3250    0.0000 C   0  0
    2.4460   -1.7380    0.0000 C   0  0
    2.4460   -2.5620    0.0000 C   0  0
    3.1610   -2.9750    0.0000 C   0  0
    3.8760   -2.5620    0.0000 C   0  0
    4.5900   -2.9750    0.0000 Cl  0  0
    3.8760   -1.7380    0.0000 C   0  0
    3.1610   -1.3250    0.0000 C   0  0
    0.3030    1.9750    0.0000 N   0  0
   -0.4110    2.3880    0.0000 C   0  0
   -1.1260    1.9750    0.0000 N   0  0
   -0.4110    3.2120    0.0000 N   0  0
    0.3030    3.6250    0.0000 C   0  0
    0.3030    4.4500    0.0000 C   0  0
   -0.4110    4.8620    0.0000 N   0  0
   -1.1260    4.4500    0.0000 C   0  0
   -1.1260    3.6250    0.0000 C   0  0
   -3.2690   -1.7380    0.0000 C   0  0
   -3.2690   -2.5620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 33  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 32  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 25  2  0
 10 11  2  0
 11 12  1  0
 11 23  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04020

> <Synonyms>
4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol

> <Origin>
Drug

> <PreferredName>
4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol

> <Canonical_Smiles>
Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1

> <MMDid>
38051

> <Molecular_Formula>
C24H29ClN6OS

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.18120771

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
   -2.8200   -1.9760    0.0000 C   0  0
   -2.8200   -1.1510    0.0000 C   0  0
   -2.1060   -0.7380    0.0000 C   0  0
   -2.1060    0.0870    0.0000 N   0  0
   -1.3910    0.4990    0.0000 C   0  0
   -0.6770    0.0870    0.0000 C   0  0
    0.0380    0.4990    0.0000 C   0  0
    0.7520    0.0870    0.0000 C   0  0
    1.4660    0.4990    0.0000 C   0  0
    2.1810    0.0870    0.0000 C   0  0
    2.8960    0.4990    0.0000 C   0  0
    3.6100    0.0870    0.0000 C   0  0
    4.3240    0.4990    0.0000 N   0  0
    5.0390    0.0870    0.0000 C   0  0
    5.7530    0.4990    0.0000 O   0  0
   -2.8200    0.4990    0.0000 C   0  0
   -3.5350    0.0870    0.0000 C   0  0
   -4.2490    0.4990    0.0000 C   0  0
   -3.5350   -0.7380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4 16  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04021

> <Synonyms>
MF268

> <Origin>
Drug

> <PreferredName>
MF268

> <Canonical_Smiles>
CC1CN(CCCCCCCCNC=O)CC(C)O1

> <MMDid>
38052

> <Molecular_Formula>
C15H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.230728

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    2.7280   -2.0830    0.0000 N   0  0
    1.9740   -2.4190    0.0000 C   0  0
    1.8880   -3.2390    0.0000 C   0  0
    2.5560   -3.7240    0.0000 O   0  0
    1.3070   -1.9340    0.0000 C   0  0
    0.5530   -2.2690    0.0000 O   0  0
    1.3930   -1.1130    0.0000 N   0  0
    0.7260   -0.6280    0.0000 C   0  0
    0.7260    0.1970    0.0000 C   0  0
    1.3930    0.6820    0.0000 O   0  0
   -0.0590    0.4520    0.0000 C   0  0
   -0.5440   -0.2160    0.0000 O   0  0
   -0.0590   -0.8830    0.0000 C   0  0
   -0.3140   -1.6680    0.0000 C   0  0
   -1.1210   -1.8390    0.0000 O   0  0
   -0.3140    1.2360    0.0000 N   0  0
    0.1710    1.9040    0.0000 C   0  0
   -0.3140    2.5710    0.0000 N   0  0
   -1.0980    2.3160    0.0000 C   0  0
   -1.8130    2.7290    0.0000 C   0  0
   -1.8130    3.5540    0.0000 N   0  0
   -2.5270    2.3160    0.0000 N   0  0
   -2.5270    1.4910    0.0000 C   0  0
   -1.8130    1.0790    0.0000 N   0  0
   -1.0980    1.4910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 16 25  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 25  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04024

> <Synonyms>
N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine

> <Origin>
Drug

> <PreferredName>
N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine

> <Canonical_Smiles>
NC(CO)C(=O)NC1C(CO)OC(C1O)n2cnc3c(N)ncnc23

> <MMDid>
38053

> <Molecular_Formula>
C13H19N7O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.144768

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
   -1.3100   -1.1000    0.0000 N   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
    0.8340    0.1380    0.0000 C   0  0
    1.5480   -0.2750    0.0000 N   0  0
    2.2620    0.1380    0.0000 C   0  0
    2.2620    0.9620    0.0000 N   0  0
    2.9770   -0.2750    0.0000 N   0  3
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 O   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04027

> <Synonyms>
D-Arginine

> <Origin>
Drug

> <PreferredName>
D-Arginine

> <Canonical_Smiles>
NC(CCCNC(=[NH2+])N)C(=O)O

> <MMDid>
38054

> <Molecular_Formula>
C6H15N4O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
175.12005

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
    1.0720   -0.4120    0.0000 N   0  0
    0.3570   -0.8250    0.0000 C   0  0
   -0.3570   -0.4120    0.0000 C   0  0
   -0.3570    0.4120    0.0000 C   0  0
    0.3570    0.8250    0.0000 C   0  0
    0.3570    1.6500    0.0000 C   0  0
   -0.3570    2.0620    0.0000 C   0  0
   -1.0720    1.6500    0.0000 C   0  0
   -1.0720    0.8250    0.0000 C   0  0
    0.3570   -1.6500    0.0000 C   0  0
   -0.3570   -2.0620    0.0000 N   0  0
    1.0720   -2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04029

> <Synonyms>
Phenylalanine Amide

> <Origin>
Drug

> <PreferredName>
Phenylalanine Amide

> <Canonical_Smiles>
NC(Cc1ccccc1)C(=O)N

> <MMDid>
38055

> <Molecular_Formula>
C9H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.094963

$$$$

  SciTegic01210911002D

 30 34  0  0  0  0            999 V2000
   -0.6890    2.6450    0.0000 O   0  0
   -0.1370    2.0320    0.0000 C   0  0
   -0.3920    1.2470    0.0000 C   0  0
    0.1600    0.6340    0.0000 C   0  0
    0.9670    0.8060    0.0000 C   0  0
    1.5190    0.1930    0.0000 C   0  0
    1.2640   -0.5920    0.0000 N   0  0
    0.4800   -0.8470    0.0000 C   0  0
   -0.2350   -0.4340    0.0000 C   0  0
   -0.9490   -0.8470    0.0000 N   0  0
   -0.9490   -1.6720    0.0000 C   0  0
   -0.2350   -2.0840    0.0000 C   0  0
    0.4800   -1.6720    0.0000 C   0  0
    1.2640   -1.9270    0.0000 C   0  0
    1.6000   -2.6810    0.0000 C   0  0
    2.4200   -2.7670    0.0000 C   0  0
    2.9050   -2.0990    0.0000 C   0  0
    2.5700   -1.3460    0.0000 C   0  0
    1.7490   -1.2600    0.0000 C   0  0
   -1.6640   -0.4340    0.0000 C   0  0
   -2.3780   -0.8470    0.0000 O   0  0
   -1.6640    0.3900    0.0000 C   0  0
   -0.9490    0.8030    0.0000 C   0  0
   -0.9490    1.6280    0.0000 C   0  0
   -1.6640    2.0410    0.0000 C   0  0
   -1.6640    2.8660    0.0000 O   0  0
   -2.3780    1.6280    0.0000 C   0  0
   -2.3780    0.8030    0.0000 C   0  0
    1.2220    1.5900    0.0000 C   0  0
    0.6700    2.2030    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 30  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 29  2  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
 10 11  1  0
 10 20  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04030

> <Synonyms>
1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole

> <Origin>
Drug

> <PreferredName>
1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole

> <Canonical_Smiles>
Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1

> <MMDid>
38056

> <Molecular_Formula>
C25H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.163043

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
    0.9750    1.0650    0.0000 N   0  0
    0.9140    0.2420    0.0000 C   0  0
    0.1700   -0.1160    0.0000 C   0  0
   -0.5110    0.3480    0.0000 O   0  0
   -1.2540   -0.0100    0.0000 V   0  0
   -0.6840   -0.6060    0.0000 O   0  0
   -2.0660    0.1360    0.0000 O   0  5
   -1.3660    0.8070    0.0000 O   0  5
   -1.6450   -0.7370    0.0000 O   0  5
    1.5960   -0.2220    0.0000 C   0  0
    1.5340   -1.0450    0.0000 O   0  0
    2.3390    0.1360    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
 10 11  1  0
 10 12  2  0
M  CHG  3   7  -1   8  -1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04031

> <Synonyms>
Serine Vanadate

> <Origin>
Drug

> <PreferredName>
Serine Vanadate

> <Canonical_Smiles>
NC(CO[V](O)([O-])([O-])[O-])C(=O)O

> <MMDid>
38057

> <Molecular_Formula>
C3H7NO7V

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
218.9677698

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
   -0.9230   -5.1780    0.0000 C   0  0
   -0.2090   -4.7690    0.0000 N   0  0
    0.5100   -5.1690    0.0000 C   0  0
   -0.2110   -3.9490    0.0000 C   0  0
    0.5040   -3.5410    0.0000 C   0  0
    0.5100   -2.7160    0.0000 C   0  0
   -0.2000   -2.3090    0.0000 C   0  0
   -0.9250   -2.7120    0.0000 C   0  0
   -0.9250   -3.5360    0.0000 C   0  0
   -1.6400   -3.9520    0.0000 C   0  0
   -2.3560   -3.5420    0.0000 C   0  0
   -2.3600   -2.7180    0.0000 C   0  0
   -1.6460   -2.3040    0.0000 C   0  0
   -1.6780   -1.4590    0.0000 S   0  0
   -2.5220   -1.4740    0.0000 O   0  0
   -0.8380   -1.4310    0.0000 O   0  0
   -1.6620   -0.6130    0.0000 N   0  0
   -0.9480   -0.1980    0.0000 C   0  0
   -0.9600    0.6200    0.0000 C   0  0
   -0.2390    1.0110    0.0000 C   0  0
   -0.2720    1.8310    0.0000 C   0  0
    0.4640    2.1990    0.0000 N   0  0
    0.3700    3.0340    0.0000 C   0  0
   -0.3180    3.5220    0.0000 O   0  0
    1.1180    3.4270    0.0000 C   0  0
    1.7880    2.9980    0.0000 C   0  0
    2.5490    3.5000    0.0000 C   0  0
    2.6080    4.3800    0.0000 C   0  0
    1.9560    4.7860    0.0000 C   0  0
    2.2870    4.0420    0.0000 C   0  0
    1.5830    4.5270    0.0000 C   0  0
    1.4740    3.8770    0.0000 C   0  0
    2.0570    3.4860    0.0000 C   0  0
    1.0560    4.3320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 33  1  0
 25 34  1  0
 26 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04032

> <Synonyms>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide

> <Origin>
Drug

> <PreferredName>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide

> <Canonical_Smiles>
CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4

> <MMDid>
38058

> <Molecular_Formula>
C27H37N3O3S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.255563

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
    1.0180    0.9030    0.0000 C   0  0
    0.2110    0.7320    0.0000 C   0  0
   -0.0440   -0.0530    0.0000 N   0  0
    0.5080   -0.6660    0.0000 C   0  0
    1.3160   -0.4950    0.0000 O   0  0
    0.2540   -1.4510    0.0000 O   0  0
    0.8060   -2.0640    0.0000 C   0  0
    0.5510   -2.8480    0.0000 C   0  0
   -0.2560   -3.0200    0.0000 C   0  0
   -0.5110   -3.8050    0.0000 C   0  0
    0.0410   -4.4180    0.0000 C   0  0
    0.8480   -4.2460    0.0000 C   0  0
    1.1030   -3.4620    0.0000 C   0  0
   -0.3410    1.3450    0.0000 C   0  0
   -1.1480    1.1730    0.0000 O   0  0
   -0.0860    2.1290    0.0000 N   0  0
    0.6990    2.3840    0.0000 C   0  0
    0.6990    3.2090    0.0000 C   0  0
   -0.0860    3.4640    0.0000 C   0  0
   -0.5710    2.7970    0.0000 C   0  0
   -1.3960    2.7970    0.0000 C   0  0
   -1.8080    2.0820    0.0000 O   0  0
   -1.8080    3.5110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04033

> <Synonyms>
Z-Ala Prolinal

> <Origin>
Drug

> <PreferredName>
Z-Ala Prolinal

> <Canonical_Smiles>
CC(NC(=O)OCc1ccccc1)C(=O)N2CCCC2C(=O)O

> <MMDid>
38059

> <Molecular_Formula>
C16H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.137223

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   -1.5460   -1.8840    0.0000 C   0  0
   -1.8010   -1.0990    0.0000 C   0  0
   -2.0560   -0.3150    0.0000 C   0  0
   -1.0170   -0.8440    0.0000 O   0  0
   -0.8450   -0.0370    0.0000 N   0  0
   -0.0610    0.2180    0.0000 C   0  0
    0.1100    1.0250    0.0000 C   0  0
   -0.5030    1.5770    0.0000 O   0  0
    0.8950    1.2810    0.0000 N   0  0
    1.0660    2.0880    0.0000 C   0  0
    1.8500    2.3430    0.0000 B   0  0
    2.4640    1.7910    0.0000 O   0  0
    2.0220    3.1500    0.0000 O   0  0
    0.5520   -0.3330    0.0000 C   0  0
    0.4670   -1.1540    0.0000 C   0  0
    1.2200   -1.4890    0.0000 S   0  0
    1.7720   -0.8760    0.0000 C   0  0
    2.5930   -0.9620    0.0000 N   0  0
    1.3590   -0.1620    0.0000 N   0  0
   -2.5860   -1.3550    0.0000 C   0  0
   -2.7570   -2.1620    0.0000 O   0  0
   -3.1990   -0.8030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 20  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 14  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04035

> <Synonyms>
Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate

> <Origin>
Drug

> <PreferredName>
Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate

> <Canonical_Smiles>
CC(C)(O\N=C(\C(=O)NCB(O)O)/c1csc(N)n1)C(=O)O

> <MMDid>
38060

> <Molecular_Formula>
C10H15BN4O6S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.084169

$$$$

  SciTegic01210911002D

 49 51  0  0  1  0            999 V2000
    2.7930   -1.8990    0.0000 C   0  0
    1.9730   -1.8120    0.0000 C   0  0
    1.1520   -1.7260    0.0000 C   0  0
    2.0590   -0.9920    0.0000 C   0  0
    2.8130   -0.6560    0.0000 O   0  0
    2.8990    0.1640    0.0000 P   0  0
    3.7190    0.0780    0.0000 O   0  0
    2.0780    0.2500    0.0000 O   0  0
    2.9850    0.9840    0.0000 O   0  0
    2.3180    1.4690    0.0000 P   0  0
    2.8020    2.1370    0.0000 O   0  0
    1.8330    0.8020    0.0000 O   0  0
    1.6500    1.9540    0.0000 O   0  0
    0.8960    1.6190    0.0000 C   0  0
    0.2290    2.1040    0.0000 C   0  0
    0.2290    2.9290    0.0000 O   0  0
   -0.5560    3.1840    0.0000 C   0  0
   -1.0400    2.5160    0.0000 C   0  0
   -1.8660    2.5160    0.0000 O   0  0
   -0.5560    1.8490    0.0000 C   0  0
   -0.8100    1.0640    0.0000 O   0  0
   -1.6180    0.8930    0.0000 P   0  0
   -1.4460    0.0860    0.0000 O   0  0
   -1.7890    1.7000    0.0000 O   0  0
   -2.4240    0.7210    0.0000 O   0  0
   -0.8100    3.9680    0.0000 N   0  0
   -0.3260    4.6360    0.0000 C   0  0
   -0.8100    5.3030    0.0000 N   0  0
   -1.5950    5.0480    0.0000 C   0  0
   -2.3100    5.4610    0.0000 C   0  0
   -2.3100    6.2860    0.0000 N   0  0
   -3.0240    5.0480    0.0000 N   0  0
   -3.0240    4.2230    0.0000 C   0  0
   -2.3100    3.8110    0.0000 N   0  0
   -1.5950    4.2230    0.0000 C   0  0
    1.8860   -2.6330    0.0000 C   0  0
    2.5540   -3.1180    0.0000 O   0  0
    1.1330   -2.9690    0.0000 C   0  0
    0.4650   -2.4840    0.0000 O   0  0
    1.0460   -3.7890    0.0000 N   0  0
    0.2930   -4.1250    0.0000 C   0  0
    0.2070   -4.9450    0.0000 C   0  0
   -0.5470   -5.2810    0.0000 C   0  0
   -1.2140   -4.7960    0.0000 O   0  0
   -0.6330   -6.1010    0.0000 N   0  0
   -1.3870   -6.4370    0.0000 C   0  0
   -1.4730   -7.2570    0.0000 C   0  0
   -2.2270   -7.5930    0.0000 S   0  0
   -2.3130   -8.4130    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04036

> <Synonyms>
Coenzyme a Persulfide

> <Origin>
Drug

> <PreferredName>
Coenzyme a Persulfide

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSS

> <MMDid>
38061

> <Molecular_Formula>
C21H36N7O16P3S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
799.087286

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
   -1.7190   -2.6360    0.0000 Cl  0  0
   -1.6920   -1.7760    0.0000 C   0  0
   -0.8930   -1.5840    0.0000 C   0  0
   -0.6440   -0.7920    0.0000 C   0  0
   -1.1890   -0.1720    0.0000 C   0  0
   -0.8120    0.6050    0.0000 C   0  0
   -0.0770    1.0140    0.0000 N   0  0
    0.7400    0.8650    0.0000 C   0  0
    0.7200    0.1170    0.0000 C   0  0
    0.2050   -0.4530    0.0000 C   0  0
    0.4720   -1.2300    0.0000 C   0  0
    1.2790   -1.3620    0.0000 C   0  0
    1.4810   -2.0910    0.0000 Cl  0  0
    1.8250   -0.7650    0.0000 C   0  0
    1.5620    0.0030    0.0000 C   0  0
    0.3590    1.7060    0.0000 C   0  0
    1.1560    1.9300    0.0000 N   0  0
    1.1780    2.7460    0.0000 N   0  0
    0.3980    3.0260    0.0000 N   0  0
   -0.1040    2.3720    0.0000 N   0  0
   -1.9970   -0.3670    0.0000 C   0  0
   -2.2490   -1.1560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 22  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 21  2  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 16 17  1  0
 16 20  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04037

> <Synonyms>
N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine

> <Origin>
Drug

> <PreferredName>
N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine

> <Canonical_Smiles>
Clc1ccc(CN(Cc2ccc(Cl)cc2)c3nn[nH]n3)cc1

> <MMDid>
38062

> <Molecular_Formula>
C15H13Cl2N5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.05480042

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
    2.8060   -3.5980    0.0000 C   0  0
    3.3580   -2.9850    0.0000 C   0  0
    4.1650   -3.1560    0.0000 C   0  0
    3.1030   -2.2000    0.0000 C   0  0
    3.6550   -1.5870    0.0000 C   0  0
    2.2960   -2.0290    0.0000 C   0  0
    2.0410   -1.2440    0.0000 C   0  0
    1.2340   -1.0720    0.0000 C   0  0
    0.6820   -1.6860    0.0000 C   0  0
    0.9790   -0.2880    0.0000 C   0  0
    1.4640    0.3800    0.0000 C   0  0
    0.9790    1.0470    0.0000 C   0  0
    0.1940    0.7920    0.0000 C   0  0
   -0.5200    1.2050    0.0000 C   0  0
   -0.5200    2.0300    0.0000 C   0  0
   -1.2340    2.4420    0.0000 C   0  0
   -1.9490    2.0300    0.0000 C   0  0
   -2.6630    2.4420    0.0000 C   0  0
   -3.3780    2.0300    0.0000 C   0  0
   -4.0920    2.4420    0.0000 O   0  0
   -3.3780    1.2050    0.0000 C   0  0
   -2.6630    0.7920    0.0000 C   0  0
   -1.9490    1.2050    0.0000 C   0  0
   -1.9490    0.3800    0.0000 C   0  0
   -1.2340    0.7920    0.0000 C   0  0
   -1.2340   -0.0330    0.0000 C   0  0
   -0.5200   -0.4450    0.0000 C   0  0
    0.1940   -0.0330    0.0000 C   0  0
    0.1360   -0.8560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  2  0
 14 25  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04038

> <Synonyms>
Ergosterol

> <Origin>
Drug

> <PreferredName>
Ergosterol

> <Canonical_Smiles>
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
38063

> <Molecular_Formula>
C28H44O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.339215

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
   -1.0850   -0.1520    0.0000 O   0  0
   -1.7990    0.2600    0.0000 C   0  0
   -1.7990    1.0850    0.0000 C   0  0
   -1.0850    1.4980    0.0000 O   0  0
   -1.0850    2.3230    0.0000 C   0  0
   -0.3700    2.7350    0.0000 O   0  0
    0.3440    2.3220    0.0000 C   0  0
    0.3440    1.4970    0.0000 C   0  0
    1.0580    1.0830    0.0000 C   0  0
    1.7730    1.4970    0.0000 C   0  0
    1.7730    2.3220    0.0000 C   0  0
    1.0580    2.7350    0.0000 C   0  0
    2.4870    2.7350    0.0000 N   0  3
    2.4880    3.5600    0.0000 O   0  5
    3.2020    2.3230    0.0000 O   0  0
    1.0460    0.2530    0.0000 C   0  0
    1.7680   -0.1500    0.0000 O   0  0
    0.3440   -0.1860    0.0000 N   0  0
    0.2490   -1.0220    0.0000 C   0  0
    1.0330   -1.3370    0.0000 C   0  0
    1.2920   -2.1480    0.0000 N   0  0
    0.6020   -2.5620    0.0000 C   0  0
    0.6340   -3.4230    0.0000 C   0  0
    1.2980   -3.8170    0.0000 O   0  0
    2.0150   -3.3810    0.0000 C   0  0
    1.9980   -2.5640    0.0000 C   0  0
   -0.3620   -1.6200    0.0000 C   0  0
   -0.4830   -2.4930    0.0000 N   0  0
   -1.2780   -2.7390    0.0000 C   0  0
   -1.4640   -3.5370    0.0000 C   0  0
   -0.8780   -4.1020    0.0000 O   0  0
   -0.0940   -3.8760    0.0000 C   0  0
    0.0600   -3.0580    0.0000 C   0  0
   -1.7990    2.7350    0.0000 C   0  0
   -1.7990    3.5600    0.0000 O   0  0
   -2.5140    2.3230    0.0000 C   0  0
   -3.2280    2.7350    0.0000 O   0  0
   -2.5140    1.4980    0.0000 C   0  0
   -3.2280    1.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 38  1  0
  4  5  1  0
  5  6  1  0
  5 34  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 16  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
M  CHG  2  13   1  14  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04040

> <Synonyms>
N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

> <Origin>
Drug

> <PreferredName>
N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

> <Canonical_Smiles>
OCC1OC(Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NC(CN3CCOCC3)CN4CCOCC4)C(O)C(O)C1O

> <MMDid>
38064

> <Molecular_Formula>
C24H36N4O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.238061

$$$$

  SciTegic01210911002D

 42 44  0  0  1  0            999 V2000
   -0.7560   -2.8780    0.0000 N   0  0
   -1.5630   -3.0500    0.0000 C   0  0
   -2.1150   -2.4370    0.0000 C   0  0
   -1.8600   -1.6520    0.0000 O   0  0
   -2.4120   -1.0390    0.0000 C   0  0
   -3.2190   -1.2100    0.0000 O   0  0
   -2.1580   -0.2540    0.0000 C   0  0
   -2.7100    0.3590    0.0000 N   0  0
   -2.4550    1.1430    0.0000 C   0  0
   -1.6480    1.3150    0.0000 O   0  0
   -3.0070    1.7560    0.0000 C   0  0
   -2.7520    2.5410    0.0000 C   0  0
   -1.9670    2.7960    0.0000 S   0  0
   -1.9670    3.6210    0.0000 C   0  0
   -2.7520    3.8760    0.0000 C   0  0
   -3.2370    3.2090    0.0000 C   0  0
   -1.3500   -0.0830    0.0000 C   0  0
   -0.7980   -0.6960    0.0000 N   0  0
    0.0080   -0.5240    0.0000 C   0  0
    0.2630    0.2600    0.0000 C   0  0
   -0.2890    0.8730    0.0000 C   0  0
   -1.0960    0.7020    0.0000 S   0  0
    1.0700    0.4320    0.0000 C   0  0
    1.6220   -0.1810    0.0000 C   0  0
    2.4290   -0.0100    0.0000 C   0  0
    2.9810   -0.6230    0.0000 C   0  0
    3.7880   -0.4510    0.0000 C   0  0
    4.0430    0.3330    0.0000 C   0  0
    3.4910    0.9460    0.0000 C   0  0
    2.6840    0.7750    0.0000 C   0  0
    2.1320    1.3880    0.0000 N   0  3
    1.3250    1.2160    0.0000 O   0  5
    2.3870    2.1730    0.0000 O   0  0
    4.8500    0.5050    0.0000 N   0  3
    5.1050    1.2890    0.0000 O   0  5
    5.4020   -0.1080    0.0000 O   0  0
    0.5600   -1.1370    0.0000 C   0  0
    1.3680   -0.9660    0.0000 O   0  5
    0.3060   -1.9220    0.0000 O   0  0
   -1.8180   -3.8340    0.0000 C   0  0
   -2.6250   -4.0060    0.0000 O   0  5
   -1.2660   -4.4470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 40  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 17  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 19 37  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 34  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 40 42  2  0
M  CHG  6  31   1  32  -1  34   1  35  -1  38  -1  41  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04041

> <Synonyms>
Nitrocefin Acyl-Serine

> <Origin>
Drug

> <PreferredName>
Nitrocefin Acyl-Serine

> <Canonical_Smiles>
NC(COC(=O)C(NC(=O)Cc1cccs1)C2NC(=C(CS2)\C=C\c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-])C(=O)[O-]

> <MMDid>
38065

> <Molecular_Formula>
C24H21N5O11S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
619.066804

$$$$

  SciTegic01210911002D

 47 51  0  0  1  0            999 V2000
   -1.0600   -5.0940    0.0000 C   0  0
   -1.0600   -4.2680    0.0000 O   0  0
   -1.7740   -3.8560    0.0000 C   0  0
   -2.4890   -4.2680    0.0000 O   0  0
   -1.7740   -3.0310    0.0000 C   0  0
   -1.0600   -2.6180    0.0000 C   0  0
   -1.0600   -1.7940    0.0000 C   0  0
   -1.7740   -1.3810    0.0000 C   0  0
   -1.7740   -0.5560    0.0000 C   0  0
   -1.0600   -0.1440    0.0000 N   0  0
   -0.3780   -0.6080    0.0000 C   0  0
   -0.5010   -1.4240    0.0000 C   0  0
    0.1440   -1.9380    0.0000 O   0  0
    0.0210   -2.7540    0.0000 C   0  0
   -0.7470   -3.0560    0.0000 C   0  0
   -0.8700   -3.8710    0.0000 C   0  0
   -0.2250   -4.3860    0.0000 C   0  0
    0.5430   -4.0840    0.0000 C   0  0
    0.6660   -3.2690    0.0000 C   0  0
    0.4100   -0.3650    0.0000 C   0  0
    0.9710   -0.9700    0.0000 O   0  0
    0.7120    0.4030    0.0000 C   0  0
    1.5340    0.4640    0.0000 O   0  0
    0.2990    1.1170    0.0000 C   0  0
    0.7640    1.7990    0.0000 C   0  0
    1.5860    1.7370    0.0000 O   0  0
    2.0510    2.4190    0.0000 C   0  0
    2.8740    2.3570    0.0000 C   0  0
    3.3390    3.0390    0.0000 C   0  0
    2.9810    3.7820    0.0000 C   0  0
    2.1580    3.8440    0.0000 C   0  0
    1.6930    3.1620    0.0000 C   0  0
   -0.5170    1.2400    0.0000 N   0  0
   -0.7600    2.0290    0.0000 C   0  0
   -0.1990    2.6330    0.0000 C   0  0
    0.6060    2.4500    0.0000 C   0  0
    1.1670    3.0550    0.0000 C   0  0
    0.9240    3.8430    0.0000 C   0  0
    1.4850    4.4480    0.0000 C   0  0
    2.2890    4.2640    0.0000 O   0  0
    0.1190    4.0270    0.0000 C   0  0
   -0.4420    3.4220    0.0000 C   0  0
   -1.1220    0.6790    0.0000 S   0  0
   -1.9440    0.7400    0.0000 O   0  0
   -1.7660    1.1940    0.0000 O   0  0
   -2.4890   -1.7940    0.0000 C   0  0
   -2.4890   -2.6180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 47  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 46  2  0
  9 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 43  1  0
 34 35  1  0
 35 36  1  0
 35 42  2  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 41  2  0
 39 40  1  0
 41 42  1  0
 43 44  2  0
 43 45  2  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04042

> <Synonyms>
2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol

> <Origin>
Drug

> <PreferredName>
2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol

> <Canonical_Smiles>
COC(O)c1ccc(CN2C(COc3ccccc3)C(O)C(O)C(COc4ccccc4)N(Cc5ccc(CO)cc5)S2(=O)=O)cc1

> <MMDid>
38066

> <Molecular_Formula>
C35H40N2O9S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.245454

$$$$

  SciTegic01210911002D

 53 58  0  0  1  0            999 V2000
    1.3400   -0.4850    0.0000 O   0  0
    0.6470   -0.0420    0.0000 C   0  0
    1.3180    0.3400    0.0000 O   0  0
   -0.1160    0.1740    0.0000 C   0  0
   -0.6160   -0.3840    0.0000 C   0  0
   -0.3750   -1.0520    0.0000 C   0  0
    0.3600   -0.7340    0.0000 C   0  0
    0.5650   -1.4400    0.0000 C   0  0
    1.2970   -1.4470    0.0000 C   0  0
    1.9810   -1.2290    0.0000 C   0  0
    1.5430   -2.0100    0.0000 C   0  0
    0.6640   -2.0520    0.0000 C   0  0
   -0.0760   -1.6040    0.0000 O   0  0
   -0.7710   -2.1010    0.0000 Fe  0  0
   -0.3680   -2.7180    0.0000 O   0  0
    0.4660   -2.7640    0.0000 N   0  0
    1.3320   -2.6720    0.0000 C   0  0
    2.1350   -2.2340    0.0000 C   0  0
    2.6460   -1.5510    0.0000 C   0  0
    2.8580   -0.7610    0.0000 C   0  0
    2.7970    0.0460    0.0000 C   0  0
    2.1770    0.6040    0.0000 N   0  0
    1.5920    1.2230    0.0000 C   0  0
    2.0460    2.1010    0.0000 O   0  0
    0.7470    1.2390    0.0000 C   0  0
    0.2660    1.7930    0.0000 C   0  0
   -0.4950    1.4740    0.0000 O   0  0
   -0.7670    0.7150    0.0000 C   0  0
    0.0090    0.8930    0.0000 N   0  0
   -1.4240   -0.0380    0.0000 C   0  0
   -2.2660    0.2780    0.0000 C   0  0
   -2.9740   -0.2880    0.0000 C   0  0
   -2.8740   -1.0350    0.0000 C   0  0
   -2.1710   -1.3510    0.0000 C   0  0
   -1.4240   -0.8030    0.0000 C   0  0
   -1.2150   -1.6540    0.0000 O   0  0
    2.7900    0.8890    0.0000 C   0  0
    3.5330    1.2220    0.0000 O   0  0
    2.2530    1.5260    0.0000 O   0  0
    1.4540    2.0150    0.0000 C   0  0
    0.6980    2.2930    0.0000 C   0  0
   -0.1530    2.2740    0.0000 C   0  0
   -0.5030    3.0620    0.0000 O   0  0
   -0.8750    1.8890    0.0000 N   0  0
   -1.4290    1.3510    0.0000 C   0  0
   -2.1320    1.8830    0.0000 C   0  0
   -2.9670    1.7160    0.0000 C   0  0
   -3.3210    0.9730    0.0000 C   0  0
   -2.8610    0.2810    0.0000 C   0  0
   -1.9540   -0.2140    0.0000 N   0  0
   -1.5380   -1.2620    0.0000 O   0  0
   -1.5900    0.5940    0.0000 C   0  0
   -2.2600    1.0790    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 14 36  1  0
 14 51  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 37  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 52  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04043

> <Synonyms>
Carboxymycobactin T

> <Origin>
Drug

> <PreferredName>
Carboxymycobactin T

> <Canonical_Smiles>
OC(=O)CCCCCC\C=C/C1O[Fe]23ON1CCCCC(NC(=O)C4COC(N4)c5ccccc5O2)C(=O)OCCC(=O)NC6CCCCN(O3)C6=O

> <MMDid>
38067

> <Molecular_Formula>
C35H49FeN5O12

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.2773898

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    6.8670   -0.5600    0.0000 O   0  0
    9.4650   -3.0600    0.0000 O   0  0
    6.0010    2.9400    0.0000 O   0  0
    2.5370    0.9400    0.0000 O   0  0
    4.2690    2.9400    0.0000 O   0  0
    3.4030    2.4400    0.0000 O   0  0
   13.7950   -1.5600    0.0000 O   0  5
   12.9290   -3.0600    0.0000 O   0  0
    8.5990   -1.5600    0.0000 N   0  0
   12.9290   -2.0600    0.0000 N   0  3
    7.7330   -2.0600    0.0000 C   0  0
    6.8670   -1.5600    0.0000 C   0  0
    6.0010   -0.0600    0.0000 C   0  0
    5.1350    1.4400    0.0000 C   0  0
   10.3310   -1.5600    0.0000 C   0  0
    6.0010    0.9400    0.0000 C   0  0
    4.2690    0.9400    0.0000 C   0  0
    7.7330   -3.0600    0.0000 C   0  0
    6.0010   -2.0600    0.0000 C   0  0
    9.4650   -2.0600    0.0000 C   0  0
    5.1350   -0.5600    0.0000 C   0  0
    4.2690   -0.0600    0.0000 C   0  0
    6.8670   -3.5600    0.0000 C   0  0
    6.0010   -3.0600    0.0000 C   0  0
   11.1970   -2.0600    0.0000 C   0  0
   10.3310   -0.5600    0.0000 C   0  0
   12.0630   -1.5600    0.0000 C   0  0
   11.1970   -0.0600    0.0000 C   0  0
   12.0630   -0.5600    0.0000 C   0  0
    5.1350    2.4400    0.0000 C   0  0
    3.4030    1.4400    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
  2 20  2  0
  3 30  1  0
  4 31  1  0
  5 30  2  0
  6 31  2  0
  7 10  1  0
  8 10  2  0
  9 11  1  0
  9 20  1  0
 10 27  1  0
 11 12  2  0
 11 18  1  0
 12 19  1  0
 13 16  2  0
 13 21  1  0
 14 16  1  0
 14 17  2  0
 14 30  1  0
 15 20  1  0
 15 25  2  0
 15 26  1  0
 17 22  1  0
 17 31  1  0
 18 23  2  0
 19 24  2  0
 21 22  2  0
 23 24  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  CHG  2   7  -1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04044

> <Synonyms>
4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

> <Origin>
Drug

> <PreferredName>
4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

> <Canonical_Smiles>
OC(=O)c1ccc(Oc2ccccc2NC(=O)c3cccc(c3)[N+](=O)[O-])cc1C(=O)O

> <MMDid>
38068

> <Molecular_Formula>
C21H14N2O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.075018

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
    3.8650    1.2190    0.0000 N   0  0
    3.1500    0.8060    0.0000 C   0  0
    2.4360    1.2190    0.0000 N   0  0
    1.7210    0.8060    0.0000 C   0  0
    1.0070    1.2190    0.0000 N   0  0
    0.2920    0.8060    0.0000 C   0  0
    0.2920   -0.0190    0.0000 C   0  0
   -0.4220   -0.4310    0.0000 C   0  0
   -1.1370   -0.0190    0.0000 O   0  0
   -1.8510   -0.4310    0.0000 P   0  0
   -1.4390   -1.1460    0.0000 O   0  0
   -2.2640    0.2830    0.0000 O   0  0
   -2.5660   -0.8440    0.0000 O   0  0
   -3.2800   -0.4310    0.0000 P   0  0
   -3.6930   -1.1460    0.0000 O   0  0
   -2.8680    0.2830    0.0000 O   0  0
   -3.9940   -0.0190    0.0000 O   0  0
    1.0070   -0.4310    0.0000 N   0  0
    1.7210   -0.0190    0.0000 C   0  0
    2.4360   -0.4310    0.0000 C   0  0
    2.4360   -1.2560    0.0000 O   0  0
    3.1500   -0.0190    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  4  5  1  0
  4 19  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 18  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04047

> <Synonyms>
[Pterin-6-Yl Methanyl]-Phosphonophosphate

> <Origin>
Drug

> <PreferredName>
[Pterin-6-Yl Methanyl]-Phosphonophosphate

> <Canonical_Smiles>
NC1=Nc2ncc(COP(=O)(O)OP(=O)(O)O)nc2C(=O)N1

> <MMDid>
38069

> <Molecular_Formula>
C7H9N5O8P2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.992639

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
   -1.4640    0.0790    0.0000 C   0  0
   -0.6640    0.2770    0.0000 C   0  0
   -0.0920   -0.3170    0.0000 C   0  0
    0.7090   -0.1190    0.0000 N   0  3
    1.5100    0.0790    0.0000 C   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
M  CHG  2   4   1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04050

> <Synonyms>
N-Propyl Isocyanide

> <Origin>
Drug

> <PreferredName>
N-Propyl Isocyanide

> <Canonical_Smiles>
CCC[N+]#[C-]

> <MMDid>
38070

> <Molecular_Formula>
C4H7N

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
69.057849

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.5580    0.0000 C   0  0
    0.1590   -0.7330    0.0000 C   0  0
    0.8730   -0.3210    0.0000 C   0  0
    0.8730    0.5040    0.0000 C   0  0
    0.1590    0.9170    0.0000 C   0  0
    0.1590    1.7420    0.0000 O   0  0
   -0.5560    0.5040    0.0000 C   0  0
   -0.5560   -0.3210    0.0000 C   0  0
   -1.2700   -0.7330    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04052

> <Synonyms>
3,4-Dimethylphenol

> <Origin>
Drug

> <PreferredName>
3,4-Dimethylphenol

> <Canonical_Smiles>
Cc1ccc(O)cc1C

> <MMDid>
38071

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.7140    0.1380    0.0000 O   0  5
    0.0000   -0.2750    0.0000 P   0  0
   -0.7140    0.1380    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
M  CHG  1   1  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04053

> <Synonyms>
Hypophosphite

> <Origin>
Drug

> <PreferredName>
Hypophosphite

> <Canonical_Smiles>
[O-]P=O

> <MMDid>
38072

> <Molecular_Formula>
O2P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
62.963043

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
   -0.9420   -3.6660    0.0000 C   0  0
   -0.3900   -3.0530    0.0000 C   0  0
   -0.6450   -2.2680    0.0000 C   0  0
   -0.0930   -1.6550    0.0000 C   0  0
   -0.3480   -0.8710    0.0000 N   0  0
    0.1370   -0.2030    0.0000 C   0  0
    0.9620   -0.2030    0.0000 C   0  0
    1.3750    0.5110    0.0000 C   0  0
    2.2000    0.5110    0.0000 C   0  0
    2.6120    1.2260    0.0000 C   0  0
    3.4370    1.2260    0.0000 O   0  0
    3.8500    0.5110    0.0000 C   0  0
    2.2000    1.9400    0.0000 C   0  0
    1.3750    1.9400    0.0000 C   0  0
    0.9620    1.2260    0.0000 C   0  0
    0.1370    1.2260    0.0000 O   0  0
   -0.2750    1.9400    0.0000 C   0  0
   -0.3480    0.4640    0.0000 N   0  0
   -1.1320    0.2090    0.0000 C   0  0
   -1.8470    0.6220    0.0000 C   0  0
   -1.8470    1.4470    0.0000 N   0  0
   -2.5610    0.2090    0.0000 N   0  0
   -2.5610   -0.6160    0.0000 C   0  0
   -3.2760   -1.0280    0.0000 F   0  0
   -1.8470   -1.0280    0.0000 N   0  0
   -1.1320   -0.6160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  6 18  2  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 26  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04054

> <Synonyms>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

> <Canonical_Smiles>
CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13

> <MMDid>
38073

> <Molecular_Formula>
C18H22FN5O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.1757532

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
   -0.8380   -2.7110    0.0000 C   0  0
   -0.1240   -2.2980    0.0000 C   0  0
   -0.1240   -1.4730    0.0000 N   0  3
    0.5910   -1.0610    0.0000 C   0  0
    1.3050   -1.4730    0.0000 C   0  0
    0.5910   -0.2360    0.0000 C   0  0
    1.3050    0.1770    0.0000 C   0  0
    1.3050    1.0020    0.0000 O   0  0
    2.0200   -0.2360    0.0000 O   0  0
    2.7340    0.1770    0.0000 C   0  0
    2.7340    1.0020    0.0000 C   0  0
    3.4490   -0.2360    0.0000 C   0  0
   -0.1240    0.1770    0.0000 C   0  0
   -0.1240    1.0020    0.0000 C   0  0
    0.5910    1.4140    0.0000 C   0  0
    0.5910    2.2390    0.0000 C   0  0
   -0.1240    2.6520    0.0000 C   0  0
   -0.8380    2.2390    0.0000 C   0  0
   -0.8380    1.4140    0.0000 C   0  0
   -1.6630    1.4140    0.0000 Cl  0  0
   -0.8380   -0.2360    0.0000 C   0  0
   -1.5530    0.1770    0.0000 C   0  0
   -2.2670   -0.2360    0.0000 O   0  0
   -1.5530    1.0020    0.0000 O   0  0
   -0.8380   -1.0610    0.0000 C   0  0
   -1.5530   -1.4730    0.0000 C   0  0
   -1.5530   -2.2980    0.0000 O   0  0
   -2.2670   -1.0610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 25  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04055

> <Synonyms>
2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium

> <Origin>
Drug

> <PreferredName>
2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium

> <Canonical_Smiles>
CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(=O)O)c1C(=O)O

> <MMDid>
38074

> <Molecular_Formula>
C20H21ClNO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
406.10629071

$$$$

  SciTegic01210911002D

 57 61  0  0  1  0            999 V2000
    3.8500   -2.1740    0.0000 N   0  0
    4.4630   -1.6220    0.0000 C   0  0
    5.2480   -1.8770    0.0000 O   0  0
    4.2920   -0.8150    0.0000 C   0  0
    4.8440   -0.2020    0.0000 N   0  0
    4.4310    0.5130    0.0000 C   0  0
    3.6240    0.3410    0.0000 N   0  0
    3.0110    0.8930    0.0000 C   0  0
    3.0980    1.7140    0.0000 O   0  0
    2.3440    2.0490    0.0000 C   0  0
    2.1720    2.8560    0.0000 C   0  0
    2.7850    3.4080    0.0000 O   0  0
    2.6140    4.2150    0.0000 P   0  0
    1.8070    4.0440    0.0000 O   0  0
    3.4210    4.3870    0.0000 O   0  0
    2.4420    5.0220    0.0000 O   0  0
    1.7920    1.4360    0.0000 C   0  0
    0.9710    1.5220    0.0000 O   0  0
    2.2040    0.7220    0.0000 C   0  0
    1.8690   -0.0320    0.0000 O   0  0
    3.5380   -0.4790    0.0000 C   0  0
    2.8240   -0.8920    0.0000 C   0  0
    2.1090   -0.4790    0.0000 C   0  0
    1.3950   -0.8920    0.0000 C   0  0
    1.3950   -1.7170    0.0000 O   0  0
    0.6800   -0.4790    0.0000 N   0  0
    0.6800    0.3460    0.0000 C   0  0
   -0.0340    0.7580    0.0000 C   0  0
   -0.0340    1.5830    0.0000 C   0  0
   -0.7490    1.9960    0.0000 C   0  0
   -1.4630    1.5830    0.0000 C   0  0
   -2.1780    1.9960    0.0000 N   0  0
   -2.8920    1.5830    0.0000 C   0  0
   -3.6070    1.9960    0.0000 N   0  0
   -2.8920    0.7580    0.0000 N   0  0
   -2.1780    0.3460    0.0000 C   0  0
   -2.1780   -0.4790    0.0000 O   0  0
   -1.4630    0.7580    0.0000 C   0  0
   -0.7490    0.3460    0.0000 N   0  0
   -0.0340   -0.8920    0.0000 C   0  0
   -0.7490   -0.4790    0.0000 C   0  0
   -1.4630   -0.8920    0.0000 C   0  0
   -1.4630   -1.7170    0.0000 C   0  0
   -0.7490   -2.1290    0.0000 C   0  0
   -0.0340   -1.7170    0.0000 C   0  0
   -2.1780   -2.1290    0.0000 C   0  0
   -2.1780   -2.9540    0.0000 O   0  0
   -2.8920   -1.7170    0.0000 N   0  0
   -3.6070   -2.1290    0.0000 C   0  0
   -4.3210   -1.7170    0.0000 C   0  0
   -5.0360   -2.1290    0.0000 C   0  0
   -5.7500   -1.7170    0.0000 C   0  0
   -5.7500   -0.8920    0.0000 O   0  0
   -6.4640   -2.1290    0.0000 O   0  0
   -3.6070   -2.9540    0.0000 C   0  0
   -2.8920   -3.3670    0.0000 O   0  0
   -4.3210   -3.3670    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 21  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 21  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
 10 11  1  0
 10 17  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 40  1  0
 27 28  1  0
 28 29  1  0
 28 39  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 38  2  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 40 41  1  0
 40 45  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 46  1  0
 44 45  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 55  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 55 56  1  0
 55 57  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04057

> <Synonyms>
Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor

> <Origin>
Drug

> <PreferredName>
Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor

> <Canonical_Smiles>
NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1\C=C\C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)NC(CCC(=O)O)C(=O)O

> <MMDid>
38075

> <Molecular_Formula>
C32H34N9O15P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.191203

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    1.3810   -1.4580    0.0000 N   0  0
    0.6670   -1.8700    0.0000 C   0  0
    0.6670   -2.6950    0.0000 O   0  0
   -0.0480   -1.4580    0.0000 N   0  0
   -0.0480   -0.6320    0.0000 C   0  0
   -0.7620   -0.2200    0.0000 C   0  0
   -0.7620    0.6050    0.0000 C   0  0
   -0.0480    1.0180    0.0000 C   0  0
   -0.0480    1.8420    0.0000 C   0  0
   -0.7620    2.2550    0.0000 C   0  0
   -1.4770    1.8420    0.0000 C   0  0
   -1.4770    1.0180    0.0000 C   0  0
    0.6670   -0.2200    0.0000 C   0  0
    0.6670    0.6050    0.0000 O   0  0
    1.3810   -0.6320    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04058

> <Synonyms>
D-[(Amino)Carbonyl]Phenylalanine

> <Origin>
Drug

> <PreferredName>
D-[(Amino)Carbonyl]Phenylalanine

> <Canonical_Smiles>
NC(=O)NC(Cc1ccccc1)C(=O)O

> <MMDid>
38076

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    2.4650   -0.6810    0.0000 N   0  0
    2.4650    0.1440    0.0000 C   0  0
    3.1790    0.5570    0.0000 N   0  0
    1.7500    0.5570    0.0000 C   0  0
    1.7500    1.3820    0.0000 C   0  0
    1.0360    1.7940    0.0000 C   0  0
    0.3220    1.3820    0.0000 C   0  0
   -0.3930    1.7940    0.0000 C   0  0
   -1.1070    1.3820    0.0000 C   0  0
   -1.1070    0.5570    0.0000 C   0  0
   -0.3930    0.1440    0.0000 C   0  0
   -0.3930   -0.6810    0.0000 N   0  0
   -1.1070   -1.0930    0.0000 C   0  0
   -1.8220   -0.6810    0.0000 N   0  0
   -2.5360   -1.0930    0.0000 C   0  0
   -2.5360   -1.9180    0.0000 C   0  0
   -1.8220   -2.3310    0.0000 C   0  0
   -1.1070   -1.9180    0.0000 N   0  0
    0.3220    0.5570    0.0000 C   0  0
    1.0360    0.1440    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 19  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04059

> <Synonyms>
8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

> <Origin>
Drug

> <PreferredName>
8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

> <Canonical_Smiles>
NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1

> <MMDid>
38077

> <Molecular_Formula>
C15H13N5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.117095

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
    0.6440   -3.2580    0.0000 C   0  0
    0.0920   -2.6450    0.0000 C   0  0
    0.3470   -1.8610    0.0000 C   0  0
   -0.2050   -1.2480    0.0000 C   0  0
   -1.0120   -1.4190    0.0000 C   0  0
   -1.2670   -2.2040    0.0000 N   0  0
   -0.7150   -2.8170    0.0000 C   0  0
   -0.9700   -3.6010    0.0000 O   0  0
    0.0500   -0.4630    0.0000 C   0  0
    0.8340   -0.2080    0.0000 C   0  0
    0.8340    0.6170    0.0000 C   0  0
    1.5020    1.1020    0.0000 O   0  0
    0.0500    0.8720    0.0000 C   0  0
   -0.2050    1.6570    0.0000 C   0  0
    0.3470    2.2700    0.0000 O   0  0
    0.0920    3.0540    0.0000 P   0  0
   -0.6930    2.7990    0.0000 O   0  0
    0.8760    3.3090    0.0000 O   0  0
   -0.1630    3.8390    0.0000 O   0  0
   -0.4350    0.2040    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04060

> <Synonyms>
(5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate

> <Origin>
Drug

> <PreferredName>
(5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate

> <Canonical_Smiles>
CC1=CC(=CNC1=O)C2CC(O)C(COP(=O)(O)O)O2

> <MMDid>
38078

> <Molecular_Formula>
C11H16NO7P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.066441

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    1.7150   -0.8680    0.0000 N   0  0
    1.3030   -0.1530    0.0000 C   0  0
    0.4780   -0.1530    0.0000 C   0  0
   -0.0070    0.5140    0.0000 C   0  0
   -0.7920    0.2590    0.0000 C   0  0
   -1.5060    0.6720    0.0000 C   0  0
   -2.2210    0.2590    0.0000 C   0  0
   -2.2210   -0.5660    0.0000 C   0  0
   -1.5060   -0.9780    0.0000 C   0  0
   -0.7920   -0.5660    0.0000 C   0  0
   -0.0070   -0.8200    0.0000 C   0  0
    1.7150    0.5610    0.0000 C   0  0
    1.3030    1.2760    0.0000 O   0  0
    2.5400    0.5610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04061

> <Synonyms>
Alpha-Amino-2-Indanacetic Acid

> <Origin>
Drug

> <PreferredName>
Alpha-Amino-2-Indanacetic Acid

> <Canonical_Smiles>
NC(C1Cc2ccccc2C1)C(=O)O

> <MMDid>
38079

> <Molecular_Formula>
C11H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.094629

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    1.0600    0.7870    0.0000 C   0  0
    1.1540   -0.0330    0.0000 C   0  0
    1.9120   -0.3610    0.0000 C   0  0
    0.4920   -0.5240    0.0000 C   0  0
   -0.2650   -0.1970    0.0000 C   0  0
   -0.5930   -0.9540    0.0000 C   0  0
    0.0630    0.5600    0.0000 N   0  0
   -1.0220    0.1310    0.0000 C   0  0
   -1.6840   -0.3610    0.0000 O   0  0
   -1.1170    0.9510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04063

> <Synonyms>
2-Methylleucine

> <Origin>
Drug

> <PreferredName>
2-Methylleucine

> <Canonical_Smiles>
CC(C)CC(C)(N)C(=O)O

> <MMDid>
38080

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    1.0460   -2.7250    0.0000 C   0  0
    1.0460   -1.9000    0.0000 O   0  0
    1.7610   -1.4880    0.0000 C   0  0
    2.4750   -1.9000    0.0000 O   0  0
    1.7610   -0.6630    0.0000 C   0  0
    2.4750   -0.2500    0.0000 C   0  0
    3.1900   -0.6630    0.0000 C   0  0
    2.4750    0.5750    0.0000 C   0  0
    1.7610    0.9870    0.0000 C   0  0
    1.7610    1.8120    0.0000 O   0  0
    1.0460    0.5750    0.0000 C   0  0
    0.3320    0.9870    0.0000 C   0  0
    0.3320    1.8120    0.0000 O   0  0
   -0.3830    0.5750    0.0000 C   0  0
   -1.0970    0.9870    0.0000 C   0  0
   -1.0970    1.8120    0.0000 O   0  0
   -1.8120    0.5750    0.0000 C   0  0
   -2.5260    0.9870    0.0000 C   0  0
   -2.5260    1.8120    0.0000 O   0  0
   -3.2410    0.5750    0.0000 C   0  0
   -3.2410   -0.2500    0.0000 C   0  0
   -2.5260   -0.6630    0.0000 C   0  0
   -1.8120   -0.2500    0.0000 C   0  0
   -1.0970   -0.6630    0.0000 C   0  0
   -1.0970   -1.4880    0.0000 O   0  0
   -0.3830   -0.2500    0.0000 C   0  0
    0.3320   -0.6630    0.0000 C   0  0
    1.0460   -0.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5 28  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 28  2  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 26  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04064

> <Synonyms>
Nogalaviketone

> <Origin>
Drug

> <PreferredName>
Nogalaviketone

> <Canonical_Smiles>
COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12

> <MMDid>
38081

> <Molecular_Formula>
C21H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.073955

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
   -1.6950   -0.0740    0.0000 O   0  0
   -1.1120    0.5090    0.0000 C   0  0
   -0.3150    0.2960    0.0000 N   0  0
   -0.1020   -0.5010    0.0000 C   0  0
   -0.6210   -1.1420    0.0000 C   0  0
   -0.1720   -1.8340    0.0000 C   0  0
    0.6250   -1.6210    0.0000 C   0  0
    0.6690   -0.7970    0.0000 C   0  0
    0.2680    0.8790    0.0000 C   0  0
    1.0930    0.8790    0.0000 C   0  0
    1.0930    1.7040    0.0000 C   0  0
    0.2680    1.7040    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04065

> <Synonyms>
N-Cyclopentyl-N-Cyclobutylformamide

> <Origin>
Drug

> <PreferredName>
N-Cyclopentyl-N-Cyclobutylformamide

> <Canonical_Smiles>
O=CN(C1CCC1)C2CCCC2

> <MMDid>
38082

> <Molecular_Formula>
C10H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.131014

$$$$

  SciTegic01210911002D

 56 59  0  0  1  0            999 V2000
    3.2980   -0.7510    0.0000 C   0  0
    2.4770   -0.6650    0.0000 C   0  0
    1.6570   -0.5790    0.0000 C   0  0
    2.5630    0.1560    0.0000 C   0  0
    3.3170    0.4910    0.0000 O   0  0
    3.4030    1.3120    0.0000 P   0  0
    4.2240    1.2250    0.0000 O   0  0
    2.5830    1.3980    0.0000 O   0  0
    3.4900    2.1320    0.0000 O   0  0
    2.8220    2.6170    0.0000 P   0  0
    3.3070    3.2840    0.0000 O   0  0
    2.3370    1.9500    0.0000 O   0  0
    2.1550    3.1020    0.0000 O   0  0
    1.4010    2.7660    0.0000 C   0  0
    0.7340    3.2510    0.0000 C   0  0
    0.7340    4.0760    0.0000 O   0  0
   -0.0510    4.3310    0.0000 C   0  0
   -0.5360    3.6640    0.0000 C   0  0
   -1.3610    3.6640    0.0000 O   0  0
   -0.0510    2.9960    0.0000 C   0  0
   -0.3060    2.2120    0.0000 O   0  0
   -1.1130    2.0400    0.0000 P   0  0
   -0.9420    1.2330    0.0000 O   0  0
   -1.2840    2.8470    0.0000 O   0  0
   -1.9200    1.8690    0.0000 O   0  0
   -0.3060    5.1160    0.0000 N   0  0
    0.1790    5.7830    0.0000 C   0  0
   -0.3060    6.4510    0.0000 N   0  0
   -1.0910    6.1960    0.0000 C   0  0
   -1.8050    6.6080    0.0000 C   0  0
   -1.8050    7.4330    0.0000 N   0  0
   -2.5200    6.1960    0.0000 N   0  0
   -2.5200    5.3710    0.0000 C   0  0
   -1.8050    4.9580    0.0000 N   0  0
   -1.0910    5.3710    0.0000 C   0  0
    2.3910   -1.4860    0.0000 C   0  0
    3.0580   -1.9700    0.0000 O   0  0
    1.6370   -1.8210    0.0000 C   0  0
    0.9700   -1.3360    0.0000 O   0  0
    1.5510   -2.6420    0.0000 N   0  0
    0.7970   -2.9770    0.0000 C   0  0
    0.7110   -3.7980    0.0000 C   0  0
   -0.0430   -4.1330    0.0000 C   0  0
   -0.7100   -3.6480    0.0000 O   0  0
   -0.1290   -4.9540    0.0000 N   0  0
   -0.8820   -5.2890    0.0000 C   0  0
   -0.9690   -6.1100    0.0000 C   0  0
   -1.7220   -6.4450    0.0000 S   0  0
   -1.8090   -7.2660    0.0000 C   0  0
   -2.5620   -7.6010    0.0000 C   0  0
   -3.2300   -7.1160    0.0000 C   0  0
   -3.9830   -7.4520    0.0000 C   0  0
   -4.0700   -8.2720    0.0000 C   0  0
   -4.8230   -8.6080    0.0000 O   0  0
   -3.4020   -8.7570    0.0000 C   0  0
   -2.6490   -8.4220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 56  2  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04067

> <Synonyms>
4-Hydroxybenzyl Coenzyme A

> <Origin>
Drug

> <PreferredName>
4-Hydroxybenzyl Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSCc4ccc(O)cc4

> <MMDid>
38083

> <Molecular_Formula>
C28H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.15708

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
   -1.3330   -3.8460    0.0000 O   0  0
   -1.5040   -3.0390    0.0000 P   0  0
   -1.6760   -2.2320    0.0000 O   0  0
   -2.3110   -3.2110    0.0000 O   0  0
   -0.6970   -2.8680    0.0000 O   0  0
   -0.4420   -2.0830    0.0000 P   0  0
    0.3420   -2.3380    0.0000 O   0  0
   -1.2270   -1.8280    0.0000 O   0  0
   -0.1870   -1.2990    0.0000 O   0  0
   -0.7390   -0.6860    0.0000 C   0  0
   -0.4840    0.0990    0.0000 C   0  0
    0.3000    0.3540    0.0000 O   0  0
    0.3000    1.1790    0.0000 C   0  0
   -0.4840    1.4340    0.0000 C   0  0
   -0.9690    0.7660    0.0000 C   0  0
   -1.7940    0.7660    0.0000 F   0  0
    0.9680    1.6640    0.0000 N   0  0
    1.7210    1.3280    0.0000 C   0  0
    2.3890    1.8130    0.0000 C   0  0
    2.3020    2.6340    0.0000 C   0  0
    2.9700    3.1190    0.0000 O   0  0
    1.5490    2.9690    0.0000 N   0  0
    0.8810    2.4840    0.0000 C   0  0
    0.1280    2.8200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04068

> <Synonyms>
Fudp

> <Origin>
Drug

> <PreferredName>
Fudp

> <Canonical_Smiles>
OP(=O)(O)OP(=O)(O)OCC1OC(CC1F)N2C=CC(=O)NC2=O

> <MMDid>
38084

> <Molecular_Formula>
C9H13FN2O10P2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
10

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.0029502

$$$$

  SciTegic01210911002D

 15 17  0  0  0  0            999 V2000
    2.4290    1.1820    0.0000 N   0  0
    1.7150    0.7700    0.0000 C   0  0
    1.0000    1.1820    0.0000 C   0  0
    0.2860    0.7700    0.0000 C   0  0
   -0.4290    1.1820    0.0000 C   0  0
   -1.1430    0.7700    0.0000 C   0  0
   -1.1430   -0.0550    0.0000 C   0  0
   -1.8580   -0.4680    0.0000 C   0  0
   -1.8580   -1.2920    0.0000 C   0  0
   -1.1430   -1.7050    0.0000 C   0  0
   -0.4290   -1.2920    0.0000 C   0  0
   -0.4290   -0.4680    0.0000 C   0  0
    0.2860   -0.0550    0.0000 C   0  0
    1.0000   -0.4680    0.0000 N   0  0
    1.7150   -0.0550    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 15  2  0
  3  4  2  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04069

> <Synonyms>
5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine

> <Origin>
Drug

> <PreferredName>
5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine

> <Canonical_Smiles>
Nc1cc2CCc3ccccc3c2nn1

> <MMDid>
38085

> <Molecular_Formula>
C12H11N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.095297

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
    2.7930   -1.3030    0.0000 C   0  0
    2.0260   -1.5870    0.0000 C   0  0
    1.3510   -1.1100    0.0000 C   0  0
    1.7010   -0.3610    0.0000 O   0  0
    1.7120    0.4670    0.0000 C   0  0
    2.5430    0.5470    0.0000 O   0  0
    1.3580    1.2190    0.0000 C   0  0
    2.0140    1.7390    0.0000 C   0  0
    0.7070    1.7390    0.0000 C   0  0
    1.0700    2.4940    0.0000 O   0  0
   -0.1060    1.9240    0.0000 C   0  0
   -0.1060    2.7620    0.0000 C   0  0
   -0.9180    1.7390    0.0000 C   0  0
   -1.2840    2.4920    0.0000 O   0  0
   -1.5630    1.2140    0.0000 C   0  0
   -2.2780    1.6470    0.0000 C   0  0
   -1.9130    0.4640    0.0000 C   0  0
   -1.9230   -0.3630    0.0000 C   0  0
   -2.7540   -0.4430    0.0000 C   0  0
   -1.5700   -1.1160    0.0000 C   0  0
   -2.2260   -1.6350    0.0000 O   0  0
   -0.9180   -1.6350    0.0000 C   0  0
   -1.2820   -2.3900    0.0000 C   0  0
   -0.1060   -1.8210    0.0000 C   0  0
   -0.1060   -2.6580    0.0000 O   0  0
    0.7060   -1.6350    0.0000 C   0  0
    1.0730   -2.3880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 26  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04070

> <Synonyms>
6-Deoxyerythronolide B

> <Origin>
Drug

> <PreferredName>
6-Deoxyerythronolide B

> <Canonical_Smiles>
CCC1OC(=O)C(C)C(O)C(C)C(O)C(C)CC(C)C(=O)C(C)C(O)C1C

> <MMDid>
38086

> <Molecular_Formula>
C21H38O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.26684

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
    6.4100   -0.2020    0.0000 N   0  0
    5.9970    0.5130    0.0000 C   0  0
    6.4100    1.2270    0.0000 O   0  0
    5.1720    0.5130    0.0000 C   0  0
    4.7600    1.2270    0.0000 C   0  0
    3.9340    1.2270    0.0000 C   0  0
    3.5220    0.5130    0.0000 C   0  0
    3.9340   -0.2020    0.0000 C   0  0
    4.7600   -0.2020    0.0000 N   0  3
    3.5220   -0.9160    0.0000 C   0  0
    2.7020   -1.0020    0.0000 O   0  0
    2.5300   -1.8100    0.0000 C   0  0
    1.7760   -2.1450    0.0000 C   0  0
    1.1090   -1.6600    0.0000 O   0  0
    0.3550   -1.9960    0.0000 P   0  0
    0.6910   -2.7490    0.0000 O   0  0
    0.0200   -1.2420    0.0000 O   0  5
   -0.3980   -2.3310    0.0000 O   0  0
   -1.0660   -1.8460    0.0000 P   0  0
   -1.5510   -2.5140    0.0000 O   0  0
   -0.5810   -1.1790    0.0000 O   0  0
   -1.7330   -1.3610    0.0000 O   0  0
   -1.6470   -0.5410    0.0000 C   0  0
   -2.3140   -0.0560    0.0000 C   0  0
   -2.3140    0.7690    0.0000 O   0  0
   -3.0990    1.0240    0.0000 C   0  0
   -3.5840    0.3560    0.0000 C   0  0
   -4.4090    0.3560    0.0000 O   0  0
   -3.0990   -0.3110    0.0000 C   0  0
   -3.3540   -1.0960    0.0000 O   0  0
   -3.3540    1.8090    0.0000 N   0  0
   -2.8690    2.4760    0.0000 C   0  0
   -3.3540    3.1440    0.0000 N   0  0
   -4.1390    2.8880    0.0000 C   0  0
   -4.8530    3.3010    0.0000 C   0  0
   -4.8530    4.1260    0.0000 N   0  0
   -5.5680    2.8880    0.0000 N   0  0
   -5.5680    2.0640    0.0000 C   0  0
   -4.8530    1.6510    0.0000 N   0  0
   -4.1390    2.0640    0.0000 C   0  0
    3.2440   -2.2220    0.0000 C   0  0
    3.3310   -3.0420    0.0000 O   0  0
    3.8580   -1.6700    0.0000 C   0  0
    4.6650   -1.8420    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 41  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 31 40  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  CHG  2   9   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04071

> <Synonyms>
Cpad

> <Origin>
Drug

> <PreferredName>
Cpad

> <Canonical_Smiles>
NC(=O)c1cccc([nH+]1)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
38087

> <Molecular_Formula>
C21H27N7O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.109127

$$$$

  SciTegic01210911002D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 O   0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 N   0  0
   -1.4860    0.1650    0.0000 C   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04076

> <Synonyms>
Hypoxanthine

> <Origin>
Drug

> <PreferredName>
Hypoxanthine

> <Canonical_Smiles>
O=C1NC=Nc2nc[nH]c12

> <MMDid>
38088

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    1.1430   -0.8250    0.0000 C   0  0
    0.4290   -1.2380    0.0000 C   0  0
    0.4290   -2.0620    0.0000 C   0  0
   -0.2860   -0.8250    0.0000 C   0  0
   -0.2860    0.0000    0.0000 C   0  0
    0.4290    0.4120    0.0000 C   0  0
    0.4290    1.2380    0.0000 C   0  0
   -0.2860    1.6500    0.0000 C   0  0
   -1.0000    1.2380    0.0000 C   0  0
   -1.0000    0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04078

> <Synonyms>
Isobutylbenzene

> <Origin>
Drug

> <PreferredName>
Isobutylbenzene

> <Canonical_Smiles>
CC(C)Cc1ccccc1

> <MMDid>
38089

> <Molecular_Formula>
C10H14

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.10955

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    2.6520   -0.0120    0.0000 C   0  0
    1.9060   -0.3640    0.0000 C   0  0
    1.2270    0.1060    0.0000 C   0  0
    0.4820   -0.2470    0.0000 C   0  0
   -0.1970    0.2230    0.0000 C   0  0
   -0.1290    1.0450    0.0000 O   0  0
   -0.9430   -0.1290    0.0000 C   0  0
   -1.0100   -0.9510    0.0000 O   0  0
   -1.6210    0.3410    0.0000 C   0  0
   -2.3670   -0.0120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04079

> <Synonyms>
Heptane-1,2,3-Triol

> <Origin>
Drug

> <PreferredName>
Heptane-1,2,3-Triol

> <Canonical_Smiles>
CCCCC(O)C(O)CO

> <MMDid>
38090

> <Molecular_Formula>
C7H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.109945

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    1.5420   -2.0810    0.0000 C   0  0
    0.8280   -1.6690    0.0000 N   0  0
    0.8280   -0.8440    0.0000 C   0  0
    1.5420   -0.4310    0.0000 C   0  0
    1.5420    0.3940    0.0000 C   0  0
    2.2570    0.8060    0.0000 C   0  0
    0.8280    0.8060    0.0000 S   0  0
    0.5840    1.5940    0.0000 O   0  0
    1.0720    1.5940    0.0000 O   0  0
    0.1130    0.3940    0.0000 C   0  0
   -0.6710    0.6490    0.0000 S   0  0
   -1.1560   -0.0190    0.0000 C   0  0
   -0.6710   -0.6860    0.0000 C   0  0
    0.1130   -0.4310    0.0000 C   0  0
   -1.9810   -0.0190    0.0000 S   0  0
   -1.9810   -0.8440    0.0000 N   0  0
   -1.9810    0.8060    0.0000 O   0  0
   -2.8060   -0.0190    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 14  2  0
 11 12  1  0
 12 13  2  0
 12 15  1  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04081

> <Synonyms>
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

> <Origin>
Drug

> <PreferredName>
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

> <Canonical_Smiles>
CNC1CC(C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
38091

> <Molecular_Formula>
C9H14N2O4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.011571

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    4.2870    0.1900    0.0000 C   0  0
    3.5720   -0.2220    0.0000 C   0  0
    2.8580    0.1900    0.0000 C   0  0
    2.1430   -0.2220    0.0000 C   0  0
    1.4290    0.1900    0.0000 C   0  0
    0.7140   -0.2220    0.0000 C   0  0
    0.0000    0.1900    0.0000 C   0  0
   -0.7140   -0.2220    0.0000 C   0  0
   -1.4290    0.1900    0.0000 C   0  0
   -2.1430   -0.2220    0.0000 C   0  0
   -2.8580    0.1900    0.0000 O   0  0
   -3.5720   -0.2220    0.0000 C   0  0
   -4.2870    0.1900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04082

> <Synonyms>
Decyloxy-Methanol

> <Origin>
Drug

> <PreferredName>
Decyloxy-Methanol

> <Canonical_Smiles>
CCCCCCCCCCOCO

> <MMDid>
38092

> <Molecular_Formula>
C11H24O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.17763

$$$$

  SciTegic01210911002D

 25 25  0  0  1  0            999 V2000
    1.1720   -3.8120    0.0000 C   0  0
    1.1720   -2.9860    0.0000 C   0  0
    1.8860   -2.5740    0.0000 N   0  0
    1.8860   -1.7490    0.0000 C   0  0
    1.1720   -1.3360    0.0000 C   0  0
    1.1720   -0.5110    0.0000 C   0  0
    1.8860   -0.0990    0.0000 O   0  0
    1.8860    0.7260    0.0000 P   0  0
    1.0610    0.7260    0.0000 O   0  0
    2.7110    0.7260    0.0000 O   0  0
    1.8860    1.5510    0.0000 O   0  0
    0.4570   -1.7490    0.0000 C   0  0
   -0.2570   -1.3360    0.0000 C   0  0
   -0.2570   -0.5110    0.0000 N   0  0
   -0.9720   -0.0990    0.0000 C   0  0
   -0.9720    0.7260    0.0000 C   0  0
   -1.6860    1.1380    0.0000 C   0  0
   -1.6860    1.9640    0.0000 C   0  0
   -2.4010    2.3760    0.0000 C   0  0
   -3.1150    1.9640    0.0000 N   0  0
   -2.4010    3.2010    0.0000 C   0  0
   -1.6860    3.6140    0.0000 O   0  0
   -3.1150    3.6140    0.0000 O   0  0
    0.4570   -2.5740    0.0000 C   0  0
   -0.2570   -2.9860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 24  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04083

> <Synonyms>
N'-Pyridoxyl-Lysine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
N'-Pyridoxyl-Lysine-5'-Monophosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNCCCCC(N)C(=O)O)c1O

> <MMDid>
38093

> <Molecular_Formula>
C14H24N3O7P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.135189

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    1.3750   -2.3270    0.0000 O   0  0
    1.6300   -1.5420    0.0000 C   0  0
    2.4150   -1.2870    0.0000 C   0  0
    2.4150   -0.4620    0.0000 C   0  0
    1.6300   -0.2070    0.0000 C   0  0
    1.3750    0.5770    0.0000 O   0  0
    1.1450   -0.8750    0.0000 N   0  0
    0.3200   -0.8750    0.0000 C   0  0
   -0.0920   -0.1600    0.0000 O   0  0
   -0.9180   -0.1600    0.0000 C   0  0
   -1.3300    0.5540    0.0000 N   0  0
   -0.9940    1.3080    0.0000 C   0  0
   -0.1870    1.4800    0.0000 O   0  0
   -1.6080    1.8600    0.0000 C   0  0
   -2.3220    1.4480    0.0000 C   0  0
   -2.1500    0.6400    0.0000 C   0  0
   -2.7020    0.0280    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04085

> <Synonyms>
1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione

> <Origin>
Drug

> <PreferredName>
1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione

> <Canonical_Smiles>
O=C1C=CC(=O)N1COCN2C(=O)C=CC2=O

> <MMDid>
38094

> <Molecular_Formula>
C10H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.043323

$$$$

  SciTegic01210911002D

 35 37  0  0  1  0            999 V2000
   -1.7960   -1.1080    0.0000 O   0  0
   -2.5110   -0.6950    0.0000 C   0  0
   -2.5110    0.1300    0.0000 C   0  0
   -1.7960    0.5420    0.0000 O   0  0
   -1.7960    1.3670    0.0000 C   0  0
   -1.0820    1.7800    0.0000 O   0  0
   -0.3670    1.3670    0.0000 C   0  0
   -0.3670    0.5420    0.0000 C   0  0
   -1.0820    0.1300    0.0000 O   0  0
    0.3470    0.1300    0.0000 C   0  0
    0.3470   -0.6950    0.0000 F   0  0
    1.0620    0.5420    0.0000 C   0  0
    1.0620    1.3670    0.0000 O   0  0
    0.3470    1.7800    0.0000 C   0  0
    0.3470    2.6050    0.0000 C   0  0
    1.0620    3.0170    0.0000 O   0  0
    1.7760    0.1300    0.0000 O   0  0
    1.7760   -0.6950    0.0000 C   0  0
    1.0620   -1.1080    0.0000 C   0  0
    1.0620   -1.9330    0.0000 C   0  0
    1.7760   -2.3450    0.0000 C   0  0
    2.4900   -1.9330    0.0000 C   0  0
    2.4900   -1.1080    0.0000 C   0  0
    3.2050   -0.6950    0.0000 N   0  3
    3.2050    0.1300    0.0000 O   0  5
    3.9190   -1.1080    0.0000 O   0  0
    1.7760   -3.1700    0.0000 N   0  3
    2.4900   -3.5830    0.0000 O   0  5
    1.0620   -3.5830    0.0000 O   0  0
   -2.5110    1.7800    0.0000 C   0  0
   -2.5110    2.6050    0.0000 O   0  0
   -3.2250    1.3670    0.0000 C   0  0
   -3.9400    1.7800    0.0000 O   0  0
   -3.2250    0.5420    0.0000 C   0  0
   -3.9400    0.1300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 34  1  0
  4  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 27  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
M  CHG  4  24   1  25  -1  27   1  28  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04086

> <Synonyms>
2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside

> <Origin>
Drug

> <PreferredName>
2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(F)C(Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])OC2CO)C(O)C(O)C1O

> <MMDid>
38095

> <Molecular_Formula>
C18H23FN2O14

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
14

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.1133362

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    3.1410   -0.1650    0.0000 O   0  0
    2.3750   -0.4710    0.0000 C   0  0
    1.7270    0.0390    0.0000 C   0  0
    0.9610   -0.2670    0.0000 C   0  0
    0.8430   -1.0840    0.0000 O   0  0
    0.3130    0.2430    0.0000 C   0  0
    0.4310    1.0600    0.0000 O   0  0
   -0.4530   -0.0630    0.0000 C   0  0
   -1.1020    0.4480    0.0000 O   0  0
   -1.8680    0.1410    0.0000 P   0  0
   -1.5610   -0.6250    0.0000 O   0  0
   -2.1740    0.9070    0.0000 O   0  0
   -2.6340   -0.1650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04087

> <Synonyms>
Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate

> <Origin>
Drug

> <PreferredName>
Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate

> <Canonical_Smiles>
OCCC(O)C(O)COP(=O)(O)O

> <MMDid>
38096

> <Molecular_Formula>
C5H13O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.039892

$$$$

  SciTegic01210911002D

 49 51  0  0  1  0            999 V2000
    5.4100   -3.4260    0.0000 C   0  0
    5.4100   -2.6010    0.0000 O   0  0
    6.1240   -2.1890    0.0000 C   0  0
    6.8380   -2.6010    0.0000 O   0  0
    6.1240   -1.3640    0.0000 C   0  0
    6.8380   -0.9510    0.0000 C   0  0
    7.5530   -1.3640    0.0000 O   0  0
    6.8380   -0.1260    0.0000 C   0  0
    6.1240    0.2860    0.0000 C   0  0
    5.4100   -0.1260    0.0000 C   0  0
    5.4100   -0.9510    0.0000 C   0  0
    4.6950   -1.3640    0.0000 O   0  0
    3.9810   -0.9510    0.0000 C   0  0
    3.2660   -1.3640    0.0000 C   0  0
    2.5520   -0.9510    0.0000 C   0  0
    1.8370   -1.3640    0.0000 C   0  0
    1.1230   -0.9510    0.0000 N   0  0
    0.4080   -1.3640    0.0000 C   0  0
    0.4080   -2.1890    0.0000 O   0  0
   -0.3060   -0.9510    0.0000 C   0  0
   -0.3060   -0.1260    0.0000 C   0  0
   -1.0210    0.2860    0.0000 C   0  0
   -1.0210    1.1110    0.0000 C   0  0
   -1.7350    1.5240    0.0000 C   0  0
   -2.4500    1.1110    0.0000 C   0  0
   -2.4500    0.2860    0.0000 C   0  0
   -1.7350   -0.1260    0.0000 C   0  0
   -3.1640    1.5240    0.0000 N   0  0
   -3.8790    1.1110    0.0000 C   0  0
   -4.5930    1.5240    0.0000 O   0  0
   -3.8790    0.2860    0.0000 C   0  0
   -3.1640   -0.1260    0.0000 O   0  0
   -4.5930   -0.1260    0.0000 O   0  0
   -3.1640    2.3490    0.0000 C   0  0
   -2.4500    2.7610    0.0000 C   0  0
   -2.4500    3.5860    0.0000 C   0  0
   -3.1640    3.9990    0.0000 C   0  0
   -3.8790    3.5860    0.0000 C   0  0
   -3.8790    2.7610    0.0000 C   0  0
   -4.5930    2.3490    0.0000 C   0  0
   -5.0060    1.6340    0.0000 O   0  0
   -5.3080    2.7610    0.0000 O   0  0
   -1.0210   -1.3640    0.0000 N   0  0
   -1.7350   -0.9510    0.0000 C   0  0
   -1.3230   -0.2370    0.0000 O   0  0
   -2.4500   -1.3640    0.0000 O   0  0
   -3.1640   -0.9510    0.0000 C   0  0
   -3.8790   -1.3640    0.0000 C   0  0
   -4.5930   -0.9510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 43  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 28  1  0
 26 27  1  0
 28 29  1  0
 28 34  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04088

> <Synonyms>
N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester)

> <Origin>
Drug

> <PreferredName>
N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester)

> <Canonical_Smiles>
COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc2ccc(cc2)N(C(=O)C(=O)O)c3ccccc3C(=O)O)NC(=O)OCC=C

> <MMDid>
38097

> <Molecular_Formula>
C34H35N3O12

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.222077

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    2.7240    0.7020    0.0000 N   0  0
    2.7240   -0.1230    0.0000 S   0  0
    2.7240   -0.9480    0.0000 O   0  0
    3.5500   -0.1230    0.0000 O   0  0
    1.9000   -0.1230    0.0000 C   0  0
    1.4150    0.5440    0.0000 S   0  0
    0.6300    0.2890    0.0000 C   0  0
    0.6300   -0.5360    0.0000 C   0  0
    1.4150   -0.7910    0.0000 C   0  0
   -0.0840   -0.9480    0.0000 C   0  0
   -0.0840   -1.7730    0.0000 O   0  0
   -0.7990   -0.5360    0.0000 C   0  0
   -0.7990    0.2890    0.0000 N   0  0
   -1.5130    0.7020    0.0000 C   0  0
   -2.2280    0.2890    0.0000 C   0  0
   -2.9820    0.6250    0.0000 S   0  0
   -3.5340    0.0120    0.0000 C   0  0
   -3.1210   -0.7030    0.0000 C   0  0
   -2.3140   -0.5310    0.0000 C   0  0
   -0.0840    0.7020    0.0000 S   0  0
   -0.3280    1.4900    0.0000 O   0  0
    0.1590    1.4900    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  1  0
  7  8  2  0
  7 20  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 15 19  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  2  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04089

> <Synonyms>
AL5300

> <Origin>
Drug

> <PreferredName>
AL5300

> <Canonical_Smiles>
NS(=O)(=O)c1cc2C(O)CN(Cc3cccs3)S(=O)(=O)c2s1

> <MMDid>
38098

> <Molecular_Formula>
C11H12N2O5S4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.962907

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.8490   -1.5550    0.0000 C   0  0
    0.4370   -0.8410    0.0000 C   0  0
    0.8490   -0.1260    0.0000 C   0  0
    1.6740   -0.1260    0.0000 N   0  0
    2.3890   -0.5390    0.0000 C   0  0
    2.3890    0.2860    0.0000 C   0  0
    0.4370    0.5880    0.0000 C   0  0
    0.8490    1.3030    0.0000 O   0  0
   -0.3880    0.5880    0.0000 C   0  0
   -0.8010   -0.1260    0.0000 C   0  0
   -1.6260   -0.1260    0.0000 N   0  0
   -2.3400    0.2860    0.0000 C   0  0
   -2.3400   -0.5390    0.0000 C   0  0
   -0.3880   -0.8410    0.0000 C   0  0
   -0.8010   -1.5550    0.0000 O   0  0
   -0.8010    1.3030    0.0000 C   0  0
   -0.3880    2.0170    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 16  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 13  1  0
 12 13  1  0
 14 15  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04090

> <Synonyms>
2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione

> <Origin>
Drug

> <PreferredName>
2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione

> <Canonical_Smiles>
CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)CO

> <MMDid>
38099

> <Molecular_Formula>
C12H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
234.100443

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    1.5930   -2.2860    0.0000 C   0  0
    2.4000   -2.1150    0.0000 C   0  0
    2.6550   -1.3300    0.0000 N   0  0
    2.1030   -0.7170    0.0000 C   0  0
    1.2960   -0.8890    0.0000 O   0  0
    2.3580    0.0670    0.0000 C   0  0
    3.1430    0.3220    0.0000 C   0  0
    3.1430    1.1470    0.0000 C   0  0
    2.3580    1.4020    0.0000 C   0  0
    1.8730    0.7350    0.0000 N   0  0
    1.0480    0.7350    0.0000 C   0  0
    0.6360    0.0200    0.0000 O   0  0
    0.6360    1.4490    0.0000 C   0  0
    0.9710    2.2030    0.0000 C   0  0
    0.3580    2.7550    0.0000 C   0  0
   -0.3560    2.3420    0.0000 C   0  0
   -0.1850    1.5360    0.0000 N   0  0
   -0.7370    0.9220    0.0000 C   0  0
   -0.4820    0.1380    0.0000 O   0  0
   -1.5440    1.0940    0.0000 C   0  0
   -1.7990    1.8790    0.0000 O   0  0
   -2.0960    0.4810    0.0000 C   0  0
   -1.8410   -0.3040    0.0000 N   0  0
   -2.9030    0.6520    0.0000 C   0  0
   -3.4550    0.0390    0.0000 C   0  0
   -4.2620    0.2110    0.0000 C   0  0
   -4.8140   -0.4020    0.0000 C   0  0
   -4.5590   -1.1870    0.0000 C   0  0
   -3.7520   -1.3580    0.0000 C   0  0
   -3.2000   -0.7450    0.0000 C   0  0
    2.9520   -2.7280    0.0000 C   0  0
    3.7590   -2.5560    0.0000 N   0  0
    2.6970   -3.5130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 31  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04092

> <Synonyms>
Apstatin

> <Origin>
Drug

> <PreferredName>
Apstatin

> <Canonical_Smiles>
CC(NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(O)C(N)Cc3ccccc3)C(=O)N

> <MMDid>
38100

> <Molecular_Formula>
C23H33N5O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.24817

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
   -0.5950   -0.8940    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -1.3100    0.3440    0.0000 O   0  0
    0.1190    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 C   0  0
    1.5480    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04094

> <Synonyms>
4-Hydroxy-2-Butanone

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-2-Butanone

> <Canonical_Smiles>
CC(=O)CCO

> <MMDid>
38101

> <Molecular_Formula>
C4H8O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
88.05243

$$$$

  SciTegic01210911002D

 10 11  0  0  0  0            999 V2000
    0.4980   -1.4850    0.0000 O   0  0
    0.4980   -0.6600    0.0000 C   0  0
    1.2130   -0.2480    0.0000 N   0  0
    1.2130    0.5780    0.0000 C   0  0
    0.4980    0.9900    0.0000 N   0  0
   -0.2160    0.5780    0.0000 C   0  0
   -1.0010    0.8320    0.0000 C   0  0
   -1.4860    0.1650    0.0000 C   0  0
   -1.0010   -0.5020    0.0000 N   0  0
   -0.2160   -0.2480    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04095

> <Synonyms>
9-Deazahypoxanthine

> <Origin>
Drug

> <PreferredName>
9-Deazahypoxanthine

> <Canonical_Smiles>
O=C1NC=Nc2cc[nH]c12

> <MMDid>
38102

> <Molecular_Formula>
C6H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.043262

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
    2.2060   -2.0980    0.0000 O   0  0
    1.4910   -1.6860    0.0000 C   0  0
    1.4910   -0.8610    0.0000 C   0  0
    2.2060   -0.4480    0.0000 N   0  0
    2.2060    0.3770    0.0000 C   0  0
    2.9200    0.7890    0.0000 O   0  0
    1.4910    0.7890    0.0000 C   0  0
    1.4910    1.6140    0.0000 O   0  0
    0.7770    0.3770    0.0000 C   0  0
    0.0620    0.7890    0.0000 O   0  0
    0.7770   -0.4480    0.0000 C   0  0
    0.0620   -0.8610    0.0000 O   0  0
   -0.6520   -0.4480    0.0000 C   0  0
   -0.6520    0.3770    0.0000 O   0  0
   -1.3670    0.7890    0.0000 C   0  0
   -1.3670    1.6140    0.0000 C   0  0
   -0.6520    2.0270    0.0000 O   0  0
   -2.0810    0.3770    0.0000 C   0  0
   -2.7960    0.7890    0.0000 O   0  0
   -2.0810   -0.4480    0.0000 C   0  0
   -2.7960   -0.8610    0.0000 O   0  0
   -1.3670   -0.8610    0.0000 C   0  0
   -1.3670   -1.6860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04096

> <Synonyms>
5-Amino-5-Deoxy-Cellobiono-1,5-Lactam

> <Origin>
Drug

> <PreferredName>
5-Amino-5-Deoxy-Cellobiono-1,5-Lactam

> <Canonical_Smiles>
OCC1NC(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O

> <MMDid>
38103

> <Molecular_Formula>
C12H23NO10

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.132199

$$$$

  SciTegic01210911002D

 36 38  0  0  1  0            999 V2000
   -4.1520   -2.6140    0.0000 O   0  0
   -3.8970   -1.8290    0.0000 C   0  0
   -3.0900   -1.6580    0.0000 C   0  0
   -2.5380   -2.2710    0.0000 O   0  0
   -1.7310   -2.0990    0.0000 C   0  0
   -1.1790   -2.7120    0.0000 O   0  0
   -0.3720   -2.5410    0.0000 P   0  0
   -0.2000   -3.3480    0.0000 O   0  0
   -0.5430   -1.7340    0.0000 O   0  0
    0.4350   -2.3690    0.0000 O   0  0
    0.6900   -1.5850    0.0000 P   0  0
    1.4750   -1.8400    0.0000 O   0  0
   -0.0940   -1.3300    0.0000 O   0  0
    0.9450   -0.8000    0.0000 O   0  0
    0.3930   -0.1870    0.0000 C   0  0
    0.6480    0.5980    0.0000 C   0  0
    1.4330    0.8520    0.0000 O   0  0
    1.4330    1.6780    0.0000 C   0  0
    0.6480    1.9320    0.0000 C   0  0
    0.3930    2.7170    0.0000 O   0  0
    0.1630    1.2650    0.0000 C   0  0
   -0.6620    1.2650    0.0000 O   0  0
    2.1000    2.1620    0.0000 N   0  0
    2.8540    1.8270    0.0000 C   0  0
    3.5210    2.3120    0.0000 C   0  0
    3.4350    3.1320    0.0000 C   0  0
    4.1020    3.6170    0.0000 O   0  0
    2.6810    3.4680    0.0000 N   0  0
    2.0140    2.9830    0.0000 C   0  0
    1.2600    3.3180    0.0000 O   0  0
   -1.4760   -1.3150    0.0000 C   0  0
   -0.6690   -1.1430    0.0000 O   0  0
   -2.0280   -0.7020    0.0000 C   0  0
   -1.7730    0.0830    0.0000 O   0  0
   -2.8350   -0.8730    0.0000 C   0  0
   -3.3870   -0.2600    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 35  1  0
  4  5  1  0
  5  6  1  0
  5 31  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 23 29  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04097

> <Synonyms>
Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose

> <Origin>
Drug

> <PreferredName>
Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose

> <Canonical_Smiles>
OCC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)C(O)C(O)C1F

> <MMDid>
38104

> <Molecular_Formula>
C15H23FN2O16P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
16

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.0506902

$$$$

  SciTegic01210911002D

 40 43  0  0  1  0            999 V2000
    2.7900   -2.1230    0.0000 O   0  0
    3.5040   -1.7110    0.0000 C   0  0
    4.2190   -2.1230    0.0000 O   0  0
    3.5040   -0.8860    0.0000 C   0  0
    4.2190   -0.4730    0.0000 C   0  0
    4.2190    0.3520    0.0000 C   0  0
    3.5040    0.7640    0.0000 C   0  0
    2.7900    0.3520    0.0000 C   0  0
    2.0750    0.7640    0.0000 O   0  0
    2.7900   -0.4730    0.0000 C   0  0
    2.0750   -0.8860    0.0000 C   0  0
    2.0750   -1.7110    0.0000 O   0  0
    1.3610   -0.4730    0.0000 C   0  0
    1.3610    0.3520    0.0000 C   0  0
    2.1860    0.3520    0.0000 O   0  0
    0.6460    0.7640    0.0000 C   0  0
   -0.0680    0.3520    0.0000 C   0  0
   -0.0680   -0.4730    0.0000 C   0  0
    0.6460   -0.8860    0.0000 C   0  0
    0.6460   -1.7110    0.0000 O   0  0
   -0.7830    0.7640    0.0000 C   0  0
   -1.4970    0.3520    0.0000 O   0  0
   -0.7830    1.5890    0.0000 O   0  0
   -1.4970    2.0020    0.0000 C   0  0
   -1.4360    2.8240    0.0000 C   0  0
   -2.0400    3.3860    0.0000 C   0  0
   -2.8560    3.2630    0.0000 C   0  0
   -3.2690    2.5480    0.0000 N   0  0
   -2.9670    1.7800    0.0000 C   0  0
   -2.1790    1.5370    0.0000 C   0  0
   -2.0560    0.7210    0.0000 N   0  0
   -2.7010    0.2070    0.0000 C   0  0
   -3.4690    0.5080    0.0000 O   0  0
   -2.5780   -0.6090    0.0000 C   0  0
   -3.2230   -1.1230    0.0000 C   0  0
   -3.1000   -1.9390    0.0000 C   0  0
   -2.3320   -2.2400    0.0000 C   0  0
   -2.2090   -3.0560    0.0000 O   0  0
   -1.6870   -1.7260    0.0000 C   0  0
   -1.8100   -0.9100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 21  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 40  2  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04098

> <Synonyms>
Balanol

> <Origin>
Drug

> <PreferredName>
Balanol

> <Canonical_Smiles>
OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(O)cc4

> <MMDid>
38105

> <Molecular_Formula>
C28H26N2O10

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.158748

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.9350    2.2150    0.0000 O   0  3
    0.5600    1.4860    0.0000 C   0  5
    0.2620    0.6730    0.0000 Re  0  3
    1.1350    0.8190    0.0000 C   0  5
    1.9720    0.7710    0.0000 O   0  3
   -0.2600    1.3960    0.0000 C   0  5
   -0.9560    1.8620    0.0000 O   0  3
   -0.5690    0.4240    0.0000 N   0  0
   -1.3380    0.7880    0.0000 C   0  0
   -2.0260    0.3250    0.0000 C   0  0
   -1.9620   -0.4950    0.0000 C   0  0
   -1.2230   -0.8410    0.0000 C   0  0
   -1.1090   -1.6540    0.0000 C   0  0
   -0.3300   -1.9640    0.0000 C   0  0
    0.3060   -1.4520    0.0000 C   0  0
    1.0780   -1.7140    0.0000 C   0  0
    1.6950   -1.1690    0.0000 C   0  0
    1.5220   -0.3580    0.0000 C   0  0
    0.7110   -0.0860    0.0000 N   0  0
    0.1650   -0.6580    0.0000 C   0  0
   -0.5690   -0.3650    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  3  8  1  0
  3 19  1  0
  4  5  2  0
  6  7  2  0
  8  9  1  0
  8 21  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
M  CHG  7   1   1   2  -1   3   1   4  -1   5   1   6  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04100

> <Synonyms>
(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)

> <Origin>
Drug

> <PreferredName>
(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)

> <Canonical_Smiles>
[OH+]=[C-][Re+]1([C-]=[OH+])([C-]=[OH+])N2C=CC=C3C=CC4=CC=CN1C4=C23

> <MMDid>
38106

> <Molecular_Formula>
C15H11N2O3Re

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
1

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
454.0332678

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   -1.6420   -2.8620    0.0000 C   0  0
   -1.3870   -2.0770    0.0000 C   0  0
   -0.6020   -1.8220    0.0000 S   0  0
   -0.6020   -0.9970    0.0000 C   0  0
   -1.3870   -0.7420    0.0000 C   0  0
   -1.6420    0.0420    0.0000 C   0  0
   -1.8720   -1.4100    0.0000 N   0  0
    0.0650   -0.5120    0.0000 C   0  0
    0.8190   -0.8480    0.0000 C   0  0
    1.4860   -0.3630    0.0000 C   0  0
    1.4000    0.4570    0.0000 N   0  0
    0.6460    0.7930    0.0000 C   0  0
    0.5600    1.6130    0.0000 N   0  0
    1.2280    2.0980    0.0000 C   0  0
    1.1410    2.9190    0.0000 N   0  0
    1.8090    3.4040    0.0000 O   0  0
   -0.0210    0.3080    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  8 17  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04101

> <Synonyms>
N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

> <Origin>
Drug

> <PreferredName>
N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

> <Canonical_Smiles>
Cc1nc(C)c(s1)c2ccnc(N\C=N\O)n2

> <MMDid>
38107

> <Molecular_Formula>
C10H11N5OS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.068431

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
   -0.7720   -0.9880    0.0000 N   0  0
    0.0530   -0.9880    0.0000 C   0  0
    0.5380   -1.6560    0.0000 C   0  0
    0.2830   -2.4400    0.0000 O   0  0
    1.3230   -1.4010    0.0000 C   0  0
    1.9900   -1.8860    0.0000 C   0  0
    1.9040   -2.7060    0.0000 O   0  0
    1.3230   -0.5760    0.0000 O   0  0
    0.5380   -0.3210    0.0000 C   0  0
    0.2830    0.4640    0.0000 N   0  0
    0.7680    1.1310    0.0000 C   0  0
    0.2830    1.7990    0.0000 N   0  0
   -0.5020    1.5440    0.0000 C   0  0
   -1.2160    1.9560    0.0000 C   0  0
   -1.2160    2.7810    0.0000 N   0  0
   -1.9310    1.5440    0.0000 N   0  0
   -1.9310    0.7190    0.0000 C   0  0
   -1.2160    0.3060    0.0000 N   0  0
   -0.5020    0.7190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04102

> <Synonyms>
2-Amino-Adenosine

> <Origin>
Drug

> <PreferredName>
2-Amino-Adenosine

> <Canonical_Smiles>
NC1C(O)C(CO)OC1n2cnc3c(N)ncnc23

> <MMDid>
38108

> <Molecular_Formula>
C10H14N6O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.112739

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.0000   -1.2830    0.0000 C   0  0
    0.0000   -0.4580    0.0000 N   0  3
    0.7140   -0.0460    0.0000 C   0  0
    1.4290   -0.4580    0.0000 N   0  0
    0.7140    0.7790    0.0000 C   0  0
    0.0000    1.1920    0.0000 C   0  0
   -0.7140    0.7790    0.0000 N   0  0
   -0.7140   -0.0460    0.0000 C   0  0
   -1.4290   -0.4580    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04103

> <Synonyms>
3-Methylcytosine

> <Origin>
Drug

> <PreferredName>
3-Methylcytosine

> <Canonical_Smiles>
C[N+]1=C(N)C=CNC1=O

> <MMDid>
38109

> <Molecular_Formula>
C5H8N3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
126.067286

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    3.2150    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 C   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 N   0  0
   -2.5010    0.2060    0.0000 C   0  0
   -3.2150   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04105

> <Synonyms>
N-Heptylformamide

> <Origin>
Drug

> <PreferredName>
N-Heptylformamide

> <Canonical_Smiles>
CCCCCCCNC=O

> <MMDid>
38110

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210911002D

 19 18  0  0  1  0            999 V2000
   10.6600    0.3840    0.0000 Cl  0  0
    4.5980   -0.1160    0.0000 P   0  0
    3.7320   -0.6160    0.0000 O   0  0
    4.0980    0.7500    0.0000 O   0  0
    5.0980   -0.9820    0.0000 O   0  0
    7.1960    1.3840    0.0000 O   0  0
    8.9280   -1.6160    0.0000 O   0  0
    6.3300   -0.1160    0.0000 N   0  0
    8.0620   -0.1160    0.0000 N   0  0
    8.0620   -1.1160    0.0000 N   0  0
    5.4640    0.3840    0.0000 C   0  0
    5.4640    1.3840    0.0000 C   0  0
    7.1960    0.3840    0.0000 C   0  0
    2.8660   -0.1160    0.0000 C   0  0
    3.0980    0.7500    0.0000 C   0  0
    8.9280    0.3840    0.0000 C   0  0
    2.0000   -0.6160    0.0000 C   0  0
    2.5980    1.6160    0.0000 C   0  0
    9.7940   -0.1160    0.0000 C   0  0
  1 19  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  2 11  1  0
  3 14  1  0
  4 15  1  0
  6 13  2  0
  7 10  2  0
  8 11  1  0
  8 13  1  0
  9 10  1  0
  9 13  1  0
  9 16  1  0
 11 12  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04106

> <Synonyms>
Fotemustine

> <Origin>
Drug

> <PreferredName>
Fotemustine

> <Canonical_Smiles>
CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O

> <MMDid>
38111

> <Molecular_Formula>
C9H19ClN3O5P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.07508671

$$$$

  SciTegic01210911002D

 39 43  0  0  0  0            999 V2000
   -2.1730   -3.1180    0.0000 C   0  0
   -1.7460   -2.4120    0.0000 C   0  0
   -0.9200   -2.4450    0.0000 O   0  0
   -0.5110   -1.7260    0.0000 C   0  0
   -0.8860   -0.9890    0.0000 O   0  0
    0.3120   -1.8140    0.0000 C   0  0
    0.7990   -1.1500    0.0000 O   0  0
    1.6100   -1.2480    0.0000 N   0  0
    2.4120   -1.0630    0.0000 C   0  0
    3.1710   -1.4780    0.0000 C   0  0
    3.0010   -2.2740    0.0000 C   0  0
    3.6120   -2.8350    0.0000 C   0  0
    4.3990   -2.5900    0.0000 C   0  0
    4.5850   -1.7900    0.0000 C   0  0
    3.9840   -1.2390    0.0000 N   0  0
    2.6060   -0.2510    0.0000 C   0  0
    3.3720   -0.5780    0.0000 C   0  0
    3.2930    0.2290    0.0000 C   0  0
    2.0630    0.3690    0.0000 C   0  0
    2.0820    1.2000    0.0000 C   0  0
    1.3800    1.6270    0.0000 C   0  0
    0.6470    1.2280    0.0000 C   0  0
   -0.1250    1.4850    0.0000 N   0  0
   -0.0960    2.2980    0.0000 C   0  0
   -0.6130    0.8200    0.0000 C   0  0
   -1.4080    0.8690    0.0000 C   0  0
   -1.6170    1.6560    0.0000 N   0  0
   -2.4390    1.7040    0.0000 C   0  0
   -2.7750    2.4580    0.0000 C   0  0
   -3.5960    2.5420    0.0000 C   0  0
   -4.0790    1.8740    0.0000 C   0  0
   -3.7430    1.1210    0.0000 C   0  0
   -2.9220    1.0360    0.0000 C   0  0
   -4.8990    1.9590    0.0000 C   0  0
   -5.3820    1.2900    0.0000 N   0  0
   -5.2350    2.7120    0.0000 N   0  0
   -0.1450    0.1490    0.0000 N   0  0
    0.6470    0.3980    0.0000 C   0  0
    1.3350   -0.0220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 39  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 38  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 37  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04107

> <Synonyms>
[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)CO\N=C(\c1ccccn1)/C2(CC2)c3ccc4c(c3)nc(CNc5ccc(cc5)C(=N)N)n4C

> <MMDid>
38112

> <Molecular_Formula>
C29H31N7O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
525.248838

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
    3.0360   -4.6750    0.0000 C   0  0
    2.3220   -4.2620    0.0000 C   0  0
    2.3220   -3.4380    0.0000 S   0  0
    1.6080   -3.0250    0.0000 C   0  0
    1.6080   -2.2000    0.0000 C   0  0
    0.8930   -1.7880    0.0000 C   0  0
    0.1790   -2.2000    0.0000 N   0  0
    0.8930   -0.9620    0.0000 C   0  0
    1.6080   -0.5500    0.0000 O   0  0
    0.1790   -0.5500    0.0000 C   0  0
   -0.5360   -0.9620    0.0000 O   0  0
    0.1790    0.2750    0.0000 N   0  0
   -0.5360    0.6880    0.0000 C   0  0
   -1.2500    0.2750    0.0000 C   0  0
   -0.5360    1.5120    0.0000 C   0  0
    0.1790    1.9250    0.0000 C   0  0
    0.1790    2.7500    0.0000 C   0  0
   -0.5360    3.1620    0.0000 C   0  0
   -1.2500    2.7500    0.0000 C   0  0
   -1.9650    3.1620    0.0000 C   0  0
   -2.6790    2.7500    0.0000 C   0  0
   -2.6790    1.9250    0.0000 C   0  0
   -1.9650    1.5120    0.0000 C   0  0
   -1.2500    1.9250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04108

> <Synonyms>
(2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide

> <Origin>
Drug

> <PreferredName>
(2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide

> <Canonical_Smiles>
CCSCCC(N)C(O)C(=O)NC(C)c1cccc2ccccc12

> <MMDid>
38113

> <Molecular_Formula>
C19H26N2O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.171499

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
   -1.3690   -2.7680    0.0000 N   0  0
   -0.5620   -2.5960    0.0000 C   0  0
   -0.0100   -3.2090    0.0000 N   0  3
   -0.3070   -1.8120    0.0000 C   0  0
    0.5000   -1.6400    0.0000 C   0  0
    0.7550   -0.8550    0.0000 C   0  0
    0.2030   -0.2420    0.0000 C   0  0
    0.4580    0.5420    0.0000 C   0  0
   -0.0940    1.1550    0.0000 O   0  0
    0.1610    1.9400    0.0000 B   0  0
    0.9450    2.1950    0.0000 O   0  0
    0.9450    3.0200    0.0000 C   0  0
    0.1610    3.2750    0.0000 C   0  0
   -0.3240    2.6070    0.0000 O   0  0
   -0.6040   -0.4140    0.0000 C   0  0
   -0.8590   -1.1980    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04109

> <Synonyms>
[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine

> <Origin>
Drug

> <PreferredName>
[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine

> <Canonical_Smiles>
NC(=[NH2+])c1ccc(COB2OCCO2)cc1

> <MMDid>
38114

> <Molecular_Formula>
C10H14BN2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
220.113929

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.4550   -1.9120    0.0000 C   0  0
    0.4550   -1.0880    0.0000 C   0  0
    1.1690   -0.6750    0.0000 C   0  0
    1.1690    0.1500    0.0000 C   0  0
    0.4550    0.5620    0.0000 C   0  0
    0.4550    1.3880    0.0000 O   0  0
   -0.2600    0.1500    0.0000 C   0  0
   -0.2600   -0.6750    0.0000 C   0  0
   -0.9740    0.5620    0.0000 N   0  3
   -1.6890    0.1500    0.0000 O   0  5
   -0.9740    1.3880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   9   1  10  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04110

> <Synonyms>
2-Nitro-P-Cresol

> <Origin>
Drug

> <PreferredName>
2-Nitro-P-Cresol

> <Canonical_Smiles>
Cc1ccc(O)c(c1)[N+](=O)[O-]

> <MMDid>
38115

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210911002D

101110  0  0  1  0            999 V2000
    6.5840    2.6930    0.0000 Cl  0  0
   13.5120    2.6930    0.0000 Cl  0  0
    4.8520    1.6930    0.0000 O   0  0
    3.9860    0.1930    0.0000 O   0  0
   11.3750    3.8060    0.0000 O   0  0
   10.0480    2.6930    0.0000 O   0  0
    9.4470    6.1050    0.0000 O   0  0
   11.4160    6.4520    0.0000 O   0  0
    8.7630    4.2250    0.0000 O   0  0
    3.9860    4.1930    0.0000 O   0  0
   13.0440    5.8600    0.0000 O   0  0
    8.3160    1.6930    0.0000 O   0  0
    3.1200   -1.3070    0.0000 O   0  0
   11.7800    1.6930    0.0000 O   0  0
    5.7150   -0.8120    0.0000 O   0  0
    9.1810   -2.8070    0.0000 O   0  0
    6.0720   -4.5360    0.0000 O   0  0
    7.4500   -5.8070    0.0000 O   0  0
   16.1100    0.1930    0.0000 O   0  0
    6.5840   -6.3070    0.0000 O   0  0
    6.3940   -2.7520    0.0000 O   0  0
   11.7800   -0.3070    0.0000 O   0  0
    3.1200   -6.3070    0.0000 O   0  0
   14.3780   -2.8070    0.0000 O   0  0
   16.9760   -0.3070    0.0000 O   0  0
   11.1460   -3.6730    0.0000 O   0  0
    2.6200    3.5590    0.0000 N   0  0
    5.7180   -1.8070    0.0000 N   0  0
    3.9860   -2.8070    0.0000 N   0  0
    8.3160   -1.3070    0.0000 N   0  0
   10.9140   -1.8070    0.0000 N   0  0
   13.5120   -1.3070    0.0000 N   0  0
   16.1100   -1.8070    0.0000 N   0  0
   18.7080   -1.3070    0.0000 N   0  0
   12.6460   -4.5390    0.0000 N   0  0
    3.1200    2.6930    0.0000 C   0  0
    3.1200    1.6930    0.0000 C   0  0
    3.9860    1.1930    0.0000 C   0  0
   10.0890    5.3390    0.0000 C   0  0
   11.0740    5.5120    0.0000 C   0  0
    4.8520    2.6930    0.0000 C   0  0
    3.9860    3.1930    0.0000 C   0  0
    9.7470    4.3990    0.0000 C   0  0
   11.7170    4.7460    0.0000 C   0  0
   10.3900    3.6330    0.0000 C   0  0
    4.8520   -0.3070    0.0000 C   0  0
    2.1200    2.6930    0.0000 C   0  0
    4.8520   -1.3070    0.0000 C   0  0
   12.7020    4.9200    0.0000 C   0  0
    5.7180    3.1930    0.0000 C   0  0
    5.7180    0.1930    0.0000 C   0  0
    3.9860   -1.8070    0.0000 C   0  0
   10.0480    1.6930    0.0000 C   0  0
    7.4500   -1.8070    0.0000 C   0  0
    5.7180    1.1930    0.0000 C   0  0
    6.5840   -0.3070    0.0000 C   0  0
    6.5840   -1.3070    0.0000 C   0  0
    9.1820    1.1930    0.0000 C   0  0
   10.0480   -1.3070    0.0000 C   0  0
   10.0480   -0.3070    0.0000 C   0  0
    4.8520   -3.3070    0.0000 C   0  0
   10.9140    1.1930    0.0000 C   0  0
    7.4500    1.1930    0.0000 C   0  0
    7.4500   -2.8070    0.0000 C   0  0
    6.5840    1.6930    0.0000 C   0  0
    7.4500    0.1930    0.0000 C   0  0
    9.1820    0.1930    0.0000 C   0  0
   10.9140    0.1930    0.0000 C   0  0
    9.1820   -1.8070    0.0000 C   0  0
    4.8520   -4.3070    0.0000 C   0  0
    5.7180   -4.8070    0.0000 C   0  0
    6.5840   -4.3070    0.0000 C   0  0
    6.5840   -3.3070    0.0000 C   0  0
    8.3160   -3.3070    0.0000 C   0  0
   12.6460   -1.8070    0.0000 C   0  0
   15.2440   -1.3070    0.0000 C   0  0
    5.8170   -3.5690    0.0000 C   0  0
   11.7800   -1.3070    0.0000 C   0  0
    3.9860   -4.8070    0.0000 C   0  0
    7.4500   -4.8070    0.0000 C   0  0
   15.2440   -0.3070    0.0000 C   0  0
    5.7180   -5.8070    0.0000 C   0  0
    8.3160   -4.3070    0.0000 C   0  0
   17.8420   -1.8070    0.0000 C   0  0
   17.8420   -2.8070    0.0000 C   0  0
   12.6460    1.1930    0.0000 C   0  0
   14.3780   -1.8070    0.0000 C   0  0
   14.3780    0.1930    0.0000 C   0  0
   18.7080   -3.3070    0.0000 C   0  0
   12.6460   -2.8070    0.0000 C   0  0
    3.9860   -5.8070    0.0000 C   0  0
    4.8520   -6.3070    0.0000 C   0  0
   16.9760   -1.3070    0.0000 C   0  0
   13.5120    1.6930    0.0000 C   0  0
   12.6460    0.1930    0.0000 C   0  0
   14.3780    1.1930    0.0000 C   0  0
   13.5120   -0.3070    0.0000 C   0  0
   18.7080   -4.3070    0.0000 C   0  0
   19.5740   -2.8070    0.0000 C   0  0
   12.1460   -3.6730    0.0000 C   0  0
   19.5740   -1.8070    0.0000 C   0  0
  1 65  1  0
  2 94  1  0
  3 38  1  0
  3 41  1  0
  4 38  1  0
  4 46  1  0
  5 44  1  0
  5 45  1  0
  6 45  1  0
  6 53  1  0
  7 39  1  0
  8 40  1  0
  9 43  1  0
 10 42  2  0
 11 49  1  0
 12 58  1  0
 12 63  1  0
 13 52  2  0
 14 62  1  0
 14 86  1  0
 15 57  2  0
 16 69  2  0
 17 77  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 21 77  2  0
 22 78  2  0
 23 91  1  0
 24 87  2  0
 25 93  2  0
 26100  2  0
 27 36  1  0
 28 48  1  0
 28 57  1  0
 29 52  1  0
 29 61  1  0
 30 54  1  0
 30 69  1  0
 31 59  1  0
 31 78  1  0
 32 75  1  0
 32 87  1  0
 33 76  1  0
 33 93  1  0
 34 84  1  0
 34101  1  0
 35100  1  0
 36 37  1  0
 36 42  1  0
 36 47  1  0
 37 38  1  0
 39 40  1  0
 39 43  1  0
 40 44  1  0
 41 42  1  0
 41 50  1  0
 43 45  1  0
 44 49  1  0
 46 48  1  0
 46 51  1  0
 48 52  1  0
 51 55  2  0
 51 56  1  0
 53 58  2  0
 53 62  1  0
 54 57  1  0
 54 64  1  0
 55 65  1  0
 56 66  2  0
 58 67  1  0
 59 60  1  0
 59 69  1  0
 60 67  2  0
 60 68  1  0
 61 70  1  0
 61 77  1  0
 62 68  2  0
 63 65  2  0
 63 66  1  0
 64 73  2  0
 64 74  1  0
 70 71  2  0
 70 79  1  0
 71 72  1  0
 71 82  1  0
 72 73  1  0
 72 80  2  0
 74 83  2  0
 75 78  1  0
 75 90  1  0
 76 81  1  0
 76 87  1  0
 79 91  2  0
 80 83  1  0
 81 88  1  0
 82 92  2  0
 84 85  1  0
 84 93  1  0
 85 89  1  0
 86 94  2  0
 86 95  1  0
 88 96  2  0
 88 97  1  0
 89 98  1  0
 89 99  1  0
 90100  1  0
 91 92  1  0
 94 96  1  0
 95 97  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04111

> <Synonyms>
Balhimycin

> <Origin>
Drug

> <PreferredName>
Balhimycin

> <Canonical_Smiles>
CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)(N)C(=O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(=O)O)c3OC%10OC(CO)C(O)C(O)C%10O)c(Cl)c2

> <MMDid>
38116

> <Molecular_Formula>
C66H73Cl2N9O24

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
9

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1445.41455642

$$$$

  SciTegic01210911002D

 35 34  0  0  1  0            999 V2000
   10.9370   -0.3330    0.0000 C   0  0
   10.2060   -0.7160    0.0000 C   0  0
    9.5090   -0.2740    0.0000 C   0  0
    8.7790   -0.6570    0.0000 C   0  0
    8.0820   -0.2150    0.0000 C   0  0
    7.3510   -0.5980    0.0000 C   0  0
    6.6540   -0.1560    0.0000 C   0  0
    5.9230   -0.5390    0.0000 C   0  0
    5.2260   -0.0980    0.0000 C   0  0
    4.4950   -0.4800    0.0000 C   0  0
    3.7980   -0.0390    0.0000 C   0  0
    3.0680   -0.4210    0.0000 C   0  0
    2.3710    0.0200    0.0000 C   0  0
    1.6400   -0.3620    0.0000 C   0  0
    0.9430    0.0790    0.0000 C   0  0
    0.2120   -0.3040    0.0000 C   0  0
   -0.4850    0.1380    0.0000 C   0  0
   -1.2160   -0.2450    0.0000 C   0  0
   -1.9120    0.1970    0.0000 O   0  0
   -2.6430   -0.1860    0.0000 C   0  0
   -3.3400    0.2560    0.0000 C   0  0
   -4.0710   -0.1270    0.0000 C   0  0
   -4.7680    0.3150    0.0000 O   0  0
   -5.4990   -0.0680    0.0000 P   0  0
   -5.1160   -0.7990    0.0000 O   0  0
   -5.8810    0.6630    0.0000 O   0  0
   -6.2300   -0.4510    0.0000 O   0  0
   -6.9260   -0.0090    0.0000 C   0  0
   -7.6570   -0.3920    0.0000 C   0  0
   -8.3540    0.0500    0.0000 S   0  0
   -9.0850   -0.3330    0.0000 C   0  0
   -3.3060    1.0800    0.0000 N   0  0
   -4.0030    1.5220    0.0000 C   0  0
   -4.7340    1.1390    0.0000 C   0  0
   -3.9690    2.3460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 32  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04112

> <Synonyms>
1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide

> <Origin>
Drug

> <PreferredName>
1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C

> <MMDid>
38117

> <Molecular_Formula>
C26H54NO6PS

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.340947

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.6250   -1.5980    0.0000 O   0  0
   -0.0890   -1.1860    0.0000 C   0  0
   -0.0890   -0.3610    0.0000 N   0  0
    0.6250    0.0520    0.0000 C   0  0
    0.6250    0.8770    0.0000 C   0  0
   -0.0890    1.2890    0.0000 C   0  0
   -0.8040    0.8770    0.0000 C   0  0
   -0.8040    0.0520    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04113

> <Synonyms>
N-Formylpiperidine

> <Origin>
Drug

> <PreferredName>
N-Formylpiperidine

> <Canonical_Smiles>
O=CN1CCCCC1

> <MMDid>
38118

> <Molecular_Formula>
C6H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.084064

$$$$

  SciTegic01210911002D

 21 24  0  0  1  0            999 V2000
    1.1550   -2.4040    0.0000 C   0  0
    0.8680   -1.5710    0.0000 C   0  0
    1.0580   -0.6500    0.0000 C   0  0
    1.9120   -0.7500    0.0000 C   0  0
    2.3350   -0.0830    0.0000 C   0  0
    2.1080    0.7000    0.0000 C   0  0
    1.3160    0.8810    0.0000 C   0  0
    0.8470    0.2160    0.0000 C   0  0
    0.4760    0.6210    0.0000 C   0  0
   -0.2490    1.0370    0.0000 C   0  0
    0.1000    1.8000    0.0000 N   0  0
   -0.9730    0.6500    0.0000 C   0  0
   -1.7000    1.0940    0.0000 C   0  0
   -2.4240    0.7020    0.0000 C   0  0
   -2.4480   -0.1210    0.0000 C   0  0
   -3.2650   -0.2660    0.0000 Cl  0  0
   -1.7480   -0.5510    0.0000 C   0  0
   -1.0180   -0.1550    0.0000 C   0  0
   -0.3090   -0.6020    0.0000 N   0  0
    0.4760   -0.2120    0.0000 C   0  0
    1.4820   -0.3360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 20  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04114

> <Synonyms>
3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine

> <Origin>
Drug

> <PreferredName>
3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine

> <Canonical_Smiles>
CCC1=CC2CC(C1)c3c(N)c4ccc(Cl)cc4nc3C2

> <MMDid>
38119

> <Molecular_Formula>
C18H19ClN2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.12367571

$$$$

  SciTegic01210911002D

 61 64  0  0  1  0            999 V2000
   -5.9320   -8.4310    0.0000 C   0  0
   -5.2650   -8.9160    0.0000 N   0  0
   -5.3510   -9.7360    0.0000 C   0  0
   -4.5110   -8.5800    0.0000 C   0  0
   -3.8440   -9.0650    0.0000 C   0  0
   -3.0900   -8.7300    0.0000 C   0  0
   -3.0040   -7.9090    0.0000 C   0  0
   -2.2500   -7.5740    0.0000 C   0  0
   -2.1640   -6.7530    0.0000 C   0  0
   -1.4100   -6.4180    0.0000 C   0  0
   -0.7430   -6.9030    0.0000 O   0  0
   -1.3240   -5.5970    0.0000 S   0  0
   -0.5700   -5.2620    0.0000 C   0  0
   -0.4840   -4.4410    0.0000 C   0  0
    0.2700   -4.1060    0.0000 N   0  0
    0.3560   -3.2850    0.0000 C   0  0
   -0.3120   -2.8000    0.0000 O   0  0
    1.1100   -2.9500    0.0000 C   0  0
    1.1960   -2.1290    0.0000 C   0  0
    1.9500   -1.7940    0.0000 N   0  0
    2.0360   -0.9730    0.0000 C   0  0
    1.3680   -0.4880    0.0000 O   0  0
    2.7900   -0.6380    0.0000 C   0  0
    3.4570   -1.1220    0.0000 O   0  0
    2.8760    0.1830    0.0000 C   0  0
    3.6960    0.0970    0.0000 C   0  0
    2.0550    0.2690    0.0000 C   0  0
    2.9620    1.0040    0.0000 C   0  0
    3.7160    1.3390    0.0000 O   0  0
    3.8020    2.1600    0.0000 P   0  0
    4.6220    2.0730    0.0000 O   0  0
    2.9810    2.2460    0.0000 O   0  0
    3.8880    2.9800    0.0000 O   0  0
    3.2210    3.4650    0.0000 P   0  0
    3.7060    4.1320    0.0000 O   0  0
    2.7360    2.7980    0.0000 O   0  0
    2.5530    3.9500    0.0000 O   0  0
    1.8000    3.6140    0.0000 C   0  0
    1.1320    4.0990    0.0000 C   0  0
    1.1320    4.9240    0.0000 O   0  0
    0.3480    5.1790    0.0000 C   0  0
   -0.1380    4.5120    0.0000 C   0  0
   -0.9620    4.5120    0.0000 O   0  0
    0.3480    3.8440    0.0000 C   0  0
    0.0920    3.0600    0.0000 O   0  0
   -0.7140    2.8880    0.0000 P   0  0
   -0.5430    2.0810    0.0000 O   0  0
   -0.8860    3.6950    0.0000 O   0  0
   -1.5210    2.7170    0.0000 O   0  0
    0.0920    5.9640    0.0000 N   0  0
    0.5780    6.6310    0.0000 C   0  0
    0.0920    7.2990    0.0000 N   0  0
   -0.6920    7.0440    0.0000 C   0  0
   -1.4070    7.4560    0.0000 C   0  0
   -1.4070    8.2810    0.0000 N   0  0
   -2.1210    7.0440    0.0000 N   0  0
   -2.1210    6.2190    0.0000 C   0  0
   -1.4070    5.8060    0.0000 N   0  0
   -0.6920    6.2190    0.0000 C   0  0
   -3.6710   -7.4240    0.0000 C   0  0
   -4.4250   -7.7600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 61  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 60  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 41 50  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 50 51  1  0
 50 59  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 53 59  2  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 60 61  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04117

> <Synonyms>
4-(N,N-Dimethylamino)Cinnamoyl-Coa

> <Origin>
Drug

> <PreferredName>
4-(N,N-Dimethylamino)Cinnamoyl-Coa

> <Canonical_Smiles>
CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2OP(=O)(O)O)n3cnc4c(N)ncnc34)cc1

> <MMDid>
38120

> <Molecular_Formula>
C32H47N8O17P3S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.199279

$$$$

  SciTegic01210911002D

 37 42  0  0  1  0            999 V2000
    1.6220    0.4480    0.0000 O   0  0
    1.4390   -0.3560    0.0000 O   0  0
    0.6510   -0.6000    0.0000 C   0  0
    1.4390   -0.8440    0.0000 C   0  0
    2.0450   -0.2830    0.0000 C   0  0
    2.8330   -0.5270    0.0000 C   0  0
    3.4380    0.0340    0.0000 C   0  0
    3.2550    0.8380    0.0000 C   0  0
    3.8600    1.3990    0.0000 C   0  0
    3.6770    2.2030    0.0000 C   0  0
    2.8890    2.4470    0.0000 C   0  0
    2.2840    1.8860    0.0000 C   0  0
    2.4670    1.0820    0.0000 C   0  0
    1.8620    0.5210    0.0000 C   0  0
    0.1660    0.0670    0.0000 N   0  0
   -0.6180   -0.1880    0.0000 C   0  0
   -1.3330    0.2250    0.0000 C   0  0
   -1.3330    1.0500    0.0000 C   0  0
   -0.6180    1.4620    0.0000 C   0  0
    0.0960    1.0500    0.0000 C   0  0
    0.8110    1.4620    0.0000 C   0  0
    0.8110    2.2870    0.0000 C   0  0
    0.0960    2.7000    0.0000 C   0  0
   -0.6180    2.2870    0.0000 C   0  0
   -2.0470   -0.1880    0.0000 N   0  0
   -2.0470   -1.0130    0.0000 C   0  0
   -1.3330   -1.4250    0.0000 C   0  0
   -0.6180   -1.0130    0.0000 N   0  0
    0.1660   -1.2680    0.0000 C   0  0
    0.4210   -2.0520    0.0000 O   0  0
   -2.7620   -1.4250    0.0000 C   0  0
   -3.4760   -1.0130    0.0000 C   0  0
   -4.1910   -1.4250    0.0000 C   0  0
   -4.1910   -2.2500    0.0000 C   0  0
   -4.9050   -2.6630    0.0000 O   0  0
   -3.4760   -2.6630    0.0000 C   0  0
   -2.7620   -2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  3 29  1  0
  4  5  1  0
  5  6  1  0
  5 14  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 16 28  1  0
 17 18  1  0
 17 25  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 31 37  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04118

> <Synonyms>
N-Coeleneterazine

> <Origin>
Drug

> <PreferredName>
N-Coeleneterazine

> <Canonical_Smiles>
OOC1(Cc2ccc3ccccc3c2)N=C4C(Cc5ccccc5)NC(=CN4C1=O)c6ccc(O)cc6

> <MMDid>
38121

> <Molecular_Formula>
C30H25N3O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.184507

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    2.4470   -1.6280    0.0000 N   0  0
    1.7330   -2.0410    0.0000 C   0  0
    1.0180   -1.6280    0.0000 N   0  0
    0.3040   -2.0410    0.0000 C   0  0
   -0.4810   -1.7860    0.0000 N   0  0
   -0.9660   -2.4530    0.0000 C   0  0
   -0.4810   -3.1200    0.0000 N   0  0
    0.3040   -2.8660    0.0000 C   0  0
    1.0180   -3.2780    0.0000 C   0  0
    1.0180   -4.1030    0.0000 O   0  0
    1.7330   -2.8660    0.0000 N   0  0
   -0.7360   -1.0010    0.0000 C   0  0
   -0.2510   -0.3340    0.0000 O   0  0
   -0.7360    0.3340    0.0000 C   0  0
   -0.4810    1.1180    0.0000 C   0  0
    0.3260    1.2900    0.0000 O   0  0
    0.5810    2.0750    0.0000 P   0  0
   -0.2030    2.3300    0.0000 O   0  0
    1.3660    1.8200    0.0000 O   0  0
    0.8360    2.8590    0.0000 O   0  0
    1.6430    3.0310    0.0000 P   0  0
    1.4720    3.8380    0.0000 O   0  0
    1.8150    2.2240    0.0000 O   0  0
    2.4500    3.2020    0.0000 O   0  0
   -1.5200    0.0790    0.0000 C   0  0
   -2.1880    0.5640    0.0000 O   0  0
   -2.1010    1.3840    0.0000 P   0  0
   -2.9220    1.4710    0.0000 O   0  0
   -1.2810    1.2980    0.0000 O   0  0
   -2.0150    2.2050    0.0000 O   0  0
   -1.5200   -0.7460    0.0000 C   0  0
   -2.1880   -1.2310    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 31  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04121

> <Synonyms>
Guanosine-3'-Monophosphate-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
Guanosine-3'-Monophosphate-5'-Diphosphate

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C3O)C(=O)N1

> <MMDid>
38122

> <Molecular_Formula>
C10H16N5O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.990666

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    0.1430   -2.9980    0.0000 O   0  0
    0.8570   -2.5850    0.0000 P   0  0
    1.5720   -2.9980    0.0000 O   0  0
    0.8570   -1.7600    0.0000 C   0  0
    0.1430   -1.3480    0.0000 N   0  0
    0.1430   -0.5220    0.0000 C   0  0
    0.8570   -0.1100    0.0000 O   0  0
   -0.5720   -0.1100    0.0000 C   0  0
   -0.5720    0.7150    0.0000 C   0  0
    0.1430    1.1280    0.0000 C   0  0
    0.1430    1.9520    0.0000 C   0  0
   -0.5720    2.3650    0.0000 C   0  0
   -0.5720    3.1900    0.0000 I   0  0
   -1.2860    1.9520    0.0000 C   0  0
   -1.2860    1.1280    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04123

> <Synonyms>
(P-Iodophenylacetylamino)Methylphosphinic Acid

> <Origin>
Drug

> <PreferredName>
(P-Iodophenylacetylamino)Methylphosphinic Acid

> <Canonical_Smiles>
OP(=O)CNC(=O)Cc1ccc(I)cc1

> <MMDid>
38123

> <Molecular_Formula>
C9H11INO3P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.952124

$$$$

  SciTegic01210911002D

 58 60  0  0  1  0            999 V2000
    0.8450   -4.5300    0.0000 C   0  0
    0.2930   -3.9170    0.0000 C   0  0
   -0.5140   -4.0880    0.0000 C   0  0
   -1.0660   -3.4750    0.0000 C   0  0
   -1.8730   -3.6470    0.0000 O   0  0
   -0.8110   -2.6900    0.0000 N   0  0
   -1.3630   -2.0770    0.0000 C   0  0
   -1.1080   -1.2930    0.0000 C   0  0
   -1.6600   -0.6800    0.0000 C   0  0
   -1.4050    0.1050    0.0000 C   0  0
   -1.9570    0.7180    0.0000 C   0  0
   -2.7640    0.5470    0.0000 C   0  0
   -1.7020    1.5030    0.0000 C   0  0
   -0.8950    1.6740    0.0000 O   0  0
   -0.6400    2.4590    0.0000 C   0  0
   -2.2540    2.1160    0.0000 C   0  0
   -3.0610    1.9440    0.0000 C   0  0
   -2.0000    2.9000    0.0000 C   0  0
   -1.2150    3.1550    0.0000 O   0  0
   -1.2150    3.9800    0.0000 C   0  0
   -0.5480    4.4650    0.0000 C   0  0
    0.2060    4.1300    0.0000 C   0  0
    0.8740    4.6150    0.0000 C   0  0
    1.6270    4.2790    0.0000 C   0  0
    2.2950    4.7640    0.0000 C   0  0
    3.0480    4.4280    0.0000 C   0  0
    3.1350    3.6080    0.0000 C   0  0
    3.7160    4.9130    0.0000 C   0  0
    3.6300    5.7340    0.0000 O   0  0
    4.4700    4.5780    0.0000 C   0  0
    4.5560    3.7570    0.0000 C   0  0
    3.8880    3.2720    0.0000 O   0  0
    5.3100    3.4220    0.0000 C   0  0
    5.9770    3.9070    0.0000 C   0  0
    5.8910    4.7270    0.0000 N   0  0
    6.5580    5.2120    0.0000 C   0  0
    5.1370    5.0630    0.0000 C   0  0
    5.0510    5.8830    0.0000 O   0  0
   -2.0000    4.2350    0.0000 C   0  0
   -2.2540    5.0200    0.0000 O   0  0
   -2.4840    3.5680    0.0000 C   0  0
   -3.3090    3.5680    0.0000 O   0  0
   -0.7690   -4.8730    0.0000 C   0  0
   -0.1560   -4.3210    0.0000 O   0  0
   -1.5760   -5.0440    0.0000 O   0  0
   -1.8310   -5.8290    0.0000 C   0  0
   -2.6380   -6.0000    0.0000 C   0  0
   -3.1900   -5.3870    0.0000 C   0  0
   -3.9970   -5.5590    0.0000 C   0  0
   -4.5490   -4.9460    0.0000 C   0  0
   -5.3560   -5.1170    0.0000 C   0  0
   -1.2790   -6.4420    0.0000 C   0  0
   -1.2900   -7.2670    0.0000 C   0  0
   -1.7540   -7.1160    0.0000 C   0  0
   -0.4720   -6.2700    0.0000 C   0  0
    0.0800   -6.8840    0.0000 O   0  0
   -0.2170   -5.4860    0.0000 C   0  0
    0.5900   -5.3140    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 43  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 41  1  0
 19 20  1  0
 20 21  1  0
 20 39  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 37  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 44  1  0
 43 45  1  0
 43 57  1  0
 45 46  1  0
 46 47  1  0
 46 52  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04124

> <Synonyms>
Aurodox

> <Origin>
Drug

> <PreferredName>
Aurodox

> <Canonical_Smiles>
CCC(C(=O)NC\C=C\C=C(/C)\C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)\C(=O)C2=C(O)C=CN(C)C2=O)C(O)C1O)C3(O)OC(\C=C\C=C\C)C(C)(C)C(O)C3O

> <MMDid>
38124

> <Molecular_Formula>
C44H62N2O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.430278

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   -0.8500   -3.8280    0.0000 C   0  0
   -0.0830   -3.5140    0.0000 C   0  0
    0.6740   -3.8590    0.0000 O   0  0
   -0.3170   -2.7110    0.0000 N   0  0
    0.4080   -2.3290    0.0000 C   0  0
    0.4220   -1.5060    0.0000 C   0  0
   -0.2440   -1.0460    0.0000 N   0  0
   -0.9810   -1.4370    0.0000 C   0  0
   -1.0110   -2.2650    0.0000 C   0  0
   -0.0520   -0.1910    0.0000 C   0  0
   -0.8980   -0.1040    0.0000 O   0  0
    0.6090    0.3900    0.0000 C   0  0
    1.4430    0.6060    0.0000 C   0  0
    1.4760   -0.1940    0.0000 C   0  0
    1.0140   -0.8510    0.0000 C   0  0
    1.3790   -1.6080    0.0000 C   0  0
    2.1880   -1.6730    0.0000 C   0  0
    2.6520   -0.9900    0.0000 C   0  0
    2.2990   -0.2460    0.0000 C   0  0
    3.4510   -1.1250    0.0000 C   0  0
    3.8410   -0.3990    0.0000 N   0  0
    3.4510   -1.9480    0.0000 N   0  0
    0.6980    1.2310    0.0000 N   0  0
    0.0250    1.7150    0.0000 S   0  0
   -0.4230    1.0100    0.0000 O   0  0
    0.4350    2.4430    0.0000 O   0  0
   -0.7350    2.0390    0.0000 C   0  0
   -0.7320    2.8590    0.0000 C   0  0
   -1.4480    3.2700    0.0000 C   0  0
   -2.1610    2.8550    0.0000 C   0  0
   -2.8720    3.2650    0.0000 C   0  0
   -3.5860    2.8520    0.0000 C   0  0
   -3.5860    2.0260    0.0000 C   0  0
   -2.8720    1.6140    0.0000 C   0  0
   -2.1610    2.0280    0.0000 C   0  0
   -1.4530    1.6220    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 27 36  2  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04125

> <Synonyms>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine

> <Origin>
Drug

> <PreferredName>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine

> <Canonical_Smiles>
CC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3

> <MMDid>
38125

> <Molecular_Formula>
C26H29N5O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.194026

$$$$

  SciTegic01210911002D

 22 21  0  0  1  0            999 V2000
   -3.5720   -1.1620    0.0000 C   0  0
   -3.5720   -0.3380    0.0000 C   0  0
   -4.2870    0.0750    0.0000 C   0  0
   -2.8580    0.0750    0.0000 C   0  0
   -2.1430   -0.3380    0.0000 C   0  0
   -1.4290    0.0750    0.0000 N   0  0
   -0.7140   -0.3380    0.0000 C   0  0
   -0.7140   -1.1620    0.0000 O   0  0
    0.0000    0.0750    0.0000 C   0  0
    0.0000    0.9000    0.0000 C   0  0
   -0.7140    1.3120    0.0000 C   0  0
   -1.4290    0.9000    0.0000 C   0  0
   -0.7140    2.1380    0.0000 C   0  0
    0.7140   -0.3380    0.0000 N   0  0
    1.4290    0.0750    0.0000 C   0  0
    1.4290    0.9000    0.0000 O   0  0
    2.1430   -0.3380    0.0000 C   0  0
    2.1430   -1.1620    0.0000 O   0  0
    2.8580    0.0750    0.0000 C   0  0
    3.5720   -0.3380    0.0000 C   0  0
    3.5720   -1.1620    0.0000 O   0  0
    4.2870    0.0750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04126

> <Synonyms>
N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane

> <Origin>
Drug

> <PreferredName>
N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane

> <Canonical_Smiles>
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)O

> <MMDid>
38126

> <Molecular_Formula>
C15H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.199823

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    2.0010    1.1590    0.0000 O   0  0
    1.4410    0.5530    0.0000 C   0  0
    0.6220    0.6500    0.0000 O   0  0
    0.2760   -0.0990    0.0000 C   0  0
   -0.5330   -0.2600    0.0000 C   0  0
   -1.0770    0.3600    0.0000 O   0  0
   -1.8860    0.1990    0.0000 P   0  0
   -1.7250   -0.6100    0.0000 O   0  0
   -2.0470    1.0080    0.0000 O   0  0
   -2.6950    0.0380    0.0000 O   0  0
    0.8820   -0.6590    0.0000 C   0  0
    0.7860   -1.4790    0.0000 O   0  0
    1.6020   -0.2560    0.0000 C   0  0
    2.3510   -0.6010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB04127
DB04352

> <Synonyms>
Beta-D-Arabinofuranose-5'-Phosphate
[(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

> <Origin>
Drug
Drug

> <PreferredName>
Beta-D-Arabinofuranose-5'-Phosphate

> <Canonical_Smiles>
OC1OC(COP(=O)(O)O)C(O)C1O

> <MMDid>
38127

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -1.7500   -3.6510    0.0000 O   0  0
   -1.7500   -2.8260    0.0000 C   0  0
   -1.0360   -2.4130    0.0000 C   0  0
   -0.3220   -2.8260    0.0000 O   0  0
   -1.0360   -1.5880    0.0000 C   0  0
   -1.7500   -1.1760    0.0000 O   0  0
   -0.3220   -1.1760    0.0000 C   0  0
    0.3930   -1.5880    0.0000 O   0  0
   -0.3220   -0.3510    0.0000 C   0  0
    0.3930    0.0620    0.0000 N   0  0
    0.3930    0.8870    0.0000 C   0  0
    1.1070    1.2990    0.0000 C   0  0
    1.8220    0.8870    0.0000 N   0  0
    2.5360    1.2990    0.0000 O   0  0
    1.1070    2.1240    0.0000 C   0  0
    1.8220    2.5370    0.0000 O   0  0
    0.3930    2.5370    0.0000 N   0  0
   -0.3220    2.1240    0.0000 C   0  0
   -1.0360    2.5370    0.0000 O   0  0
   -0.3220    1.2990    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 20  1  0
 12 13  1  0
 12 15  1  0
 13 14  2  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04128

> <Synonyms>
5-Nitroso-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

> <Origin>
Drug

> <PreferredName>
5-Nitroso-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

> <Canonical_Smiles>
OCC(O)C(O)C(O)CNC1=C(N=O)C(=O)NC(=O)N1

> <MMDid>
38128

> <Molecular_Formula>
C9H14N4O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.086251

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    2.2720   -0.3000    0.0000 C   0  0
    1.5570   -0.7120    0.0000 O   0  0
    0.8430   -0.3000    0.0000 C   0  0
    0.8430    0.5250    0.0000 C   0  0
    0.1280    0.9380    0.0000 C   0  0
   -0.5860    0.5250    0.0000 C   0  0
   -1.3710    0.7800    0.0000 N   0  0
   -1.8560    0.1120    0.0000 C   0  0
   -1.3710   -0.5550    0.0000 N   0  0
   -0.5860   -0.3000    0.0000 C   0  0
    0.1280   -0.7120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04130

> <Synonyms>
5-Methoxybenzimidazole

> <Origin>
Drug

> <PreferredName>
5-Methoxybenzimidazole

> <Canonical_Smiles>
COc1ccc2nc[nH]c2c1

> <MMDid>
38129

> <Molecular_Formula>
C8H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.063663

$$$$

  SciTegic01210911002D

 37 41  0  0  1  0            999 V2000
    2.7010   -0.8050    0.0000 C   0  0
    2.1400   -1.4100    0.0000 C   0  0
    1.3360   -1.2280    0.0000 C   0  0
    1.8960   -1.8330    0.0000 O   0  0
    1.3360   -0.4030    0.0000 C   0  0
    0.6210    0.0100    0.0000 C   0  0
    0.6210    0.8350    0.0000 O   0  0
    1.3360    1.2470    0.0000 C   0  0
    2.0500    0.8350    0.0000 C   0  0
    2.7650    1.2470    0.0000 C   0  0
    2.7650    2.0720    0.0000 C   0  0
    3.4790    2.4850    0.0000 O   0  0
    2.0500    2.4850    0.0000 C   0  0
    2.0500    3.3100    0.0000 C   0  0
    1.3360    2.0720    0.0000 O   0  0
    3.4790    0.8350    0.0000 N   0  0
    4.1940    1.2470    0.0000 C   0  0
    3.4790    0.0100    0.0000 C   0  0
   -0.0930   -0.4030    0.0000 C   0  0
   -0.8080    0.0100    0.0000 C   0  0
   -0.8080    0.8350    0.0000 O   0  0
   -1.5220   -0.4030    0.0000 C   0  0
   -2.2360    0.0100    0.0000 C   0  0
   -2.2360    0.8350    0.0000 O   0  0
   -2.9510   -0.4030    0.0000 C   0  0
   -3.6660    0.0100    0.0000 C   0  0
   -3.6660    0.8350    0.0000 O   0  0
   -4.3800   -0.4030    0.0000 C   0  0
   -4.3800   -1.2280    0.0000 C   0  0
   -3.6660   -1.6400    0.0000 C   0  0
   -2.9510   -1.2280    0.0000 C   0  0
   -2.2360   -1.6400    0.0000 C   0  0
   -2.2360   -2.4650    0.0000 O   0  0
   -1.5220   -1.2280    0.0000 C   0  0
   -0.8080   -1.6400    0.0000 C   0  0
   -0.0930   -1.2280    0.0000 C   0  0
    0.6210   -1.6400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3 37  1  0
  5  6  1  0
  6  7  1  0
  6 19  1  0
  7  8  1  0
  8  9  1  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 19 36  2  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 34  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 31  2  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04131

> <Synonyms>
10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione

> <Origin>
Drug

> <PreferredName>
10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione

> <Canonical_Smiles>
CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1

> <MMDid>
38130

> <Molecular_Formula>
C28H33NO8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.220619

$$$$

  SciTegic01210911002D

 26 25  0  0  1  0            999 V2000
    5.6140   -0.6130    0.0000 C   0  0
    4.8840   -0.9980    0.0000 C   0  0
    4.1860   -0.5580    0.0000 C   0  0
    3.4560   -0.9430    0.0000 C   0  0
    2.7580   -0.5030    0.0000 C   0  0
    2.0280   -0.8880    0.0000 C   0  0
    1.3300   -0.4480    0.0000 S   0  0
    0.6000   -0.8330    0.0000 C   0  0
   -0.0980   -0.3930    0.0000 C   0  0
   -0.8270   -0.7780    0.0000 N   0  0
   -1.5260   -0.3380    0.0000 C   0  0
   -1.4940    0.4860    0.0000 O   0  0
   -2.2550   -0.7230    0.0000 C   0  0
   -2.9530   -0.2830    0.0000 C   0  0
   -3.6830   -0.6680    0.0000 C   0  0
   -3.7150   -1.4920    0.0000 N   0  3
   -4.3810   -0.2280    0.0000 C   0  0
   -4.3500    0.5960    0.0000 O   0  0
   -5.1110   -0.6130    0.0000 O   0  0
   -0.0660    0.4310    0.0000 C   0  0
   -0.7640    0.8710    0.0000 O   0  0
    0.6640    0.8160    0.0000 N   0  0
    0.6960    1.6400    0.0000 C   0  0
    1.4250    2.0250    0.0000 C   0  0
    2.1240    1.5850    0.0000 O   0  0
    1.4570    2.8490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  CHG  1  16   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04132

> <Synonyms>
S-Hexylglutathione

> <Origin>
Drug

> <PreferredName>
S-Hexylglutathione

> <Canonical_Smiles>
CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)O)C(=O)NCC(=O)O

> <MMDid>
38131

> <Molecular_Formula>
C16H30N3O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
392.186082

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
   -0.8990   -3.1880    0.0000 C   0  0
   -0.6440   -2.4030    0.0000 C   0  0
    0.1630   -2.2320    0.0000 C   0  0
    0.4180   -1.4470    0.0000 N   0  0
   -0.1340   -0.8340    0.0000 C   0  0
   -0.9410   -1.0050    0.0000 S   0  0
   -1.1960   -1.7900    0.0000 C   0  0
    0.1210   -0.0490    0.0000 C   0  0
   -0.4310    0.5640    0.0000 N   0  0
   -0.1760    1.3480    0.0000 C   0  0
    0.6300    1.5200    0.0000 O   0  0
   -0.7280    1.9620    0.0000 C   0  0
   -0.4740    2.7460    0.0000 C   0  0
    0.3110    3.0010    0.0000 S   0  0
    0.3110    3.8260    0.0000 C   0  0
   -0.4740    4.0810    0.0000 C   0  0
   -0.9580    3.4140    0.0000 C   0  0
    0.9280    0.1220    0.0000 C   0  0
    1.4800   -0.4910    0.0000 O   0  0
    0.7150   -2.8450    0.0000 C   0  0
    0.4600   -3.6290    0.0000 O   0  0
    1.5220   -2.6730    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  3 20  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 18  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  2  0
 20 21  1  0
 20 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04133

> <Synonyms>
Degraded Cephaloridine

> <Origin>
Drug

> <PreferredName>
Degraded Cephaloridine

> <Canonical_Smiles>
CC1=C(NC(SC1)C(NC(=O)Cc2cccs2)C=O)C(=O)O

> <MMDid>
38132

> <Molecular_Formula>
C14H16N2O4S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.05515

$$$$

  SciTegic01210911002D

  9  9  0  0  1  0            999 V2000
    0.0000   -1.4670    0.0000 O   0  0
    0.0000   -0.6420    0.0000 C   0  0
    0.7140   -0.2290    0.0000 N   0  0
    0.7140    0.5960    0.0000 C   0  0
    1.4290    1.0080    0.0000 O   0  0
    0.0000    1.0080    0.0000 N   0  0
   -0.7140    0.5960    0.0000 C   0  0
   -0.7140   -0.2290    0.0000 C   0  0
   -1.4290   -0.6420    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04135

> <Synonyms>
5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine

> <Origin>
Drug

> <PreferredName>
5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine

> <Canonical_Smiles>
OC1NC(=O)NC=C1F

> <MMDid>
38133

> <Molecular_Formula>
C4H5FN2O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.0335062

$$$$

  SciTegic01210911002D

 32 31  0  0  1  0            999 V2000
    9.5880    1.4230    0.0000 C   0  0
    8.9560    0.8930    0.0000 C   0  0
    8.1810    1.1760    0.0000 C   0  0
    7.5490    0.6460    0.0000 C   0  0
    6.7740    0.9280    0.0000 C   0  0
    6.1410    0.3980    0.0000 C   0  0
    5.3660    0.6810    0.0000 C   0  0
    4.7340    0.1510    0.0000 C   0  0
    3.9590    0.4340    0.0000 C   0  0
    3.3270   -0.0960    0.0000 C   0  0
    2.5520    0.1870    0.0000 C   0  0
    1.9190   -0.3430    0.0000 C   0  0
    1.1440   -0.0610    0.0000 C   0  0
    0.5120   -0.5910    0.0000 C   0  0
   -0.2630   -0.3080    0.0000 C   0  0
   -0.4060    0.5040    0.0000 O   0  0
   -0.8960   -0.8380    0.0000 O   0  0
   -1.6710   -0.5550    0.0000 C   0  0
   -2.3030   -1.0850    0.0000 C   0  0
   -2.1600   -1.8980    0.0000 O   0  0
   -3.0780   -0.8030    0.0000 C   0  0
   -3.7100   -1.3320    0.0000 O   0  0
   -4.4850   -1.0500    0.0000 P   0  0
   -4.7680   -1.8250    0.0000 O   0  0
   -4.2030   -0.2750    0.0000 O   0  0
   -5.2600   -0.7670    0.0000 O   0  0
   -5.4030    0.0450    0.0000 C   0  0
   -6.1780    0.3280    0.0000 C   0  0
   -6.8110   -0.2020    0.0000 N   0  0
   -6.3210    1.1400    0.0000 C   0  0
   -5.6890    1.6700    0.0000 O   0  0
   -7.0960    1.4230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04136

> <Synonyms>
Lysophosphotidylserine

> <Origin>
Drug

> <PreferredName>
Lysophosphotidylserine

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(O)OCC(O)COP(=O)(O)OCC(N)C(=O)O

> <MMDid>
38134

> <Molecular_Formula>
C21H44NO9P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.275371

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
   -0.6090   -2.4900    0.0000 O   0  0
    0.1060   -2.0780    0.0000 N   0  0
    0.8200   -2.4900    0.0000 O   0  0
    0.1060   -1.2530    0.0000 C   0  0
    0.8200   -0.8400    0.0000 C   0  0
    0.8200   -0.0150    0.0000 C   0  0
    0.1060    0.3970    0.0000 C   0  0
   -0.6090   -0.0150    0.0000 C   0  0
   -0.6090   -0.8400    0.0000 C   0  0
   -1.3230   -1.2530    0.0000 N   0  0
   -1.3230   -2.0780    0.0000 C   0  0
   -2.0380   -2.4900    0.0000 C   0  0
   -2.0380   -3.3150    0.0000 Br  0  0
   -2.0380   -0.8400    0.0000 C   0  0
   -2.7520   -1.2530    0.0000 C   0  0
   -3.4660   -0.8400    0.0000 Br  0  0
    0.1060    1.2220    0.0000 C   0  0
   -0.6090    1.6350    0.0000 O   0  0
    0.8200    1.6350    0.0000 N   0  0
    0.8200    2.4600    0.0000 C   0  0
    1.5350    2.8720    0.0000 C   0  0
    2.2490    2.4600    0.0000 O   0  0
    1.5350    3.6970    0.0000 C   0  0
    2.2490    4.1100    0.0000 O   0  0
    1.5350    0.3970    0.0000 N   0  0
    1.5350    1.2220    0.0000 O   0  0
    2.2490   -0.0150    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  6 25  1  0
  7  8  2  0
  7 17  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04138

> <Synonyms>
2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide

> <Origin>
Drug

> <PreferredName>
2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide

> <Canonical_Smiles>
ON(=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)N(=O)O

> <MMDid>
38135

> <Molecular_Formula>
C14H16Br2N4O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.9385762

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   -0.6600   -1.3960    0.0000 C   0  0
   -0.6600   -0.5710    0.0000 C   0  0
    0.0550   -0.1590    0.0000 C   0  0
    0.7690   -0.5710    0.0000 C   0  0
    1.4840   -0.1590    0.0000 C   0  0
    2.1980   -0.5710    0.0000 C   0  0
    2.9130   -0.1590    0.0000 O   0  0
    0.0550    0.6660    0.0000 N   0  0
   -0.6600    1.0790    0.0000 C   0  0
   -0.6600    1.9040    0.0000 O   0  0
   -1.3740    0.6660    0.0000 N   0  0
   -1.3740   -0.1590    0.0000 C   0  0
   -2.0880   -0.5710    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04139

> <Synonyms>
6-Hydroxypropylthymine

> <Origin>
Drug

> <PreferredName>
6-Hydroxypropylthymine

> <Canonical_Smiles>
CC1=C(CCCO)NC(=O)NC1=O

> <MMDid>
38136

> <Molecular_Formula>
C8H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.084793

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
    0.3200   -4.1110    0.0000 C   0  0
   -0.3940   -3.6980    0.0000 O   0  0
   -0.3940   -2.8730    0.0000 C   0  0
    0.3200   -2.4610    0.0000 C   0  0
    0.3200   -1.6360    0.0000 C   0  0
   -0.3940   -1.2230    0.0000 C   0  0
   -1.1090   -1.6360    0.0000 C   0  0
   -1.1090   -2.4610    0.0000 C   0  0
   -0.3940   -0.3980    0.0000 S   0  0
   -1.2190   -0.3980    0.0000 O   0  0
    0.4310   -0.3980    0.0000 O   0  0
   -0.3940    0.4270    0.0000 N   0  0
    0.3200    0.8390    0.0000 C   0  0
    0.3200    1.6640    0.0000 N   0  0
    1.0350    2.0770    0.0000 C   0  0
    1.7490    1.6640    0.0000 C   0  0
    1.7490    0.8390    0.0000 C   0  0
    2.4640    0.4270    0.0000 C   0  0
    3.1780    0.8390    0.0000 C   0  0
    3.1780    1.6640    0.0000 C   0  0
    2.4640    2.0770    0.0000 C   0  0
   -0.3940    2.0770    0.0000 C   0  0
   -0.3940    2.9020    0.0000 O   0  0
   -1.1090    1.6640    0.0000 C   0  0
   -1.1090    0.8390    0.0000 C   0  0
   -1.8230    0.4270    0.0000 C   0  0
   -1.8230   -0.3980    0.0000 O   0  0
   -2.5380    0.8390    0.0000 N   0  0
   -3.2520    0.4270    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 25  1  0
 13 14  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04140

> <Synonyms>
1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide

> <Origin>
Drug

> <PreferredName>
1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide

> <Canonical_Smiles>
COc1ccc(cc1)S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO

> <MMDid>
38137

> <Molecular_Formula>
C19H21N3O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.115108

$$$$

  SciTegic01210911002D

 18 18  0  0  1  0            999 V2000
    1.6270   -4.1940    0.0000 C   0  0
    1.6270   -3.3690    0.0000 C   0  0
    0.9130   -2.9560    0.0000 C   0  0
    0.9130   -2.1310    0.0000 C   0  0
    0.1980   -1.7190    0.0000 C   0  0
    0.1980   -0.8940    0.0000 C   0  0
   -0.5160   -0.4810    0.0000 O   0  0
   -0.5160    0.3440    0.0000 C   0  0
    0.1980    0.7560    0.0000 O   0  0
    0.1980    1.5810    0.0000 C   0  0
    0.9130    1.9940    0.0000 C   0  0
    1.6270    1.5810    0.0000 O   0  0
   -0.5160    1.9940    0.0000 C   0  0
   -0.5160    2.8190    0.0000 O   0  0
   -1.2300    1.5810    0.0000 C   0  0
   -1.9450    1.9940    0.0000 O   0  0
   -1.2300    0.7560    0.0000 C   0  0
   -1.9450    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04141

> <Synonyms>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol

> <Origin>
Drug

> <PreferredName>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol

> <Canonical_Smiles>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <MMDid>
38138

> <Molecular_Formula>
C12H24O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.15729

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    2.9520    1.5120    0.0000 C   0  0
    2.5400    0.7970    0.0000 C   0  0
    1.7150    0.7970    0.0000 C   0  0
    1.2300    1.4640    0.0000 O   0  0
    0.4450    1.2100    0.0000 C   0  0
   -0.2690    1.6220    0.0000 C   0  0
   -0.9840    1.2100    0.0000 C   0  0
   -0.9840    0.3850    0.0000 C   0  0
   -0.2690   -0.0280    0.0000 C   0  0
    0.4450    0.3850    0.0000 C   0  0
    1.2300    0.1300    0.0000 C   0  0
    1.4850   -0.6550    0.0000 C   0  0
    2.2920   -0.8260    0.0000 O   0  0
    0.9330   -1.2680    0.0000 C   0  0
    0.1260   -1.0970    0.0000 C   0  0
   -0.4260   -1.7100    0.0000 C   0  0
   -1.2330   -1.5380    0.0000 Br  0  0
   -0.1710   -2.4940    0.0000 C   0  0
   -0.7230   -3.1070    0.0000 O   0  0
    0.6360   -2.6660    0.0000 C   0  0
    0.8910   -3.4500    0.0000 Br  0  0
    1.1880   -2.0530    0.0000 C   0  0
   -1.6980    1.6220    0.0000 S   0  0
   -2.1110    0.9080    0.0000 O   0  0
   -1.2860    2.3360    0.0000 O   0  0
   -2.4130    2.0350    0.0000 N   0  0
   -3.1270    1.6220    0.0000 C   0  0
   -2.4130    2.8600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  7 23  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 22  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04142

> <Synonyms>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide

> <Origin>
Drug

> <PreferredName>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide

> <Canonical_Smiles>
CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)S(=O)(=O)N(C)C

> <MMDid>
38139

> <Molecular_Formula>
C19H17Br2NO5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.9194202

$$$$

  SciTegic01210911002D

 39 43  0  0  1  0            999 V2000
   -0.1900   -4.7120    0.0000 C   0  0
   -0.7420   -4.0990    0.0000 O   0  0
   -0.4870   -3.3140    0.0000 C   0  0
    0.3200   -3.1420    0.0000 C   0  0
    0.5750   -2.3580    0.0000 C   0  0
    0.0230   -1.7450    0.0000 C   0  0
   -0.7840   -1.9160    0.0000 C   0  0
   -1.3360   -1.3030    0.0000 O   0  0
   -0.8870   -0.6110    0.0000 C   0  0
   -0.1020   -0.8660    0.0000 C   0  0
   -0.1950   -1.0610    0.0000 C   0  0
   -1.0390   -2.7010    0.0000 C   0  0
    0.2780   -0.9600    0.0000 C   0  0
    1.0630   -0.7050    0.0000 N   0  0
    1.0630    0.1200    0.0000 C   0  0
    0.2780    0.3750    0.0000 C   0  0
   -0.2070   -0.2930    0.0000 N   0  0
   -1.0320   -0.2930    0.0000 C   0  0
   -1.4440   -1.0070    0.0000 O   0  0
   -1.4440    0.4220    0.0000 N   0  0
   -1.0320    1.1360    0.0000 C   0  0
   -1.4440    1.8510    0.0000 C   0  0
   -2.2690    1.8510    0.0000 N   0  0
   -2.6820    1.1360    0.0000 C   0  0
   -2.2690    0.4220    0.0000 C   0  0
    0.0230    1.1590    0.0000 C   0  0
    0.5750    1.7720    0.0000 C   0  0
    0.3200    2.5570    0.0000 C   0  0
   -0.4870    2.7290    0.0000 C   0  0
   -0.7420    3.5130    0.0000 Cl  0  0
   -1.0390    2.1160    0.0000 C   0  0
   -0.7840    1.3310    0.0000 C   0  0
    1.7300    0.6050    0.0000 C   0  0
    2.4840    0.2690    0.0000 C   0  0
    3.1510    0.7540    0.0000 C   0  0
    3.0650    1.5750    0.0000 C   0  0
    3.7320    2.0600    0.0000 Cl  0  0
    2.3110    1.9100    0.0000 C   0  0
    1.6440    1.4250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 13  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 13 14  2  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 15 33  1  0
 16 17  1  0
 16 26  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 26 32  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 33 34  1  0
 33 39  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04144

> <Synonyms>
Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone

> <Origin>
Drug

> <PreferredName>
Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone

> <Canonical_Smiles>
COc1ccc(C2=NC(C(N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5)c(OC(C)C)c1

> <MMDid>
38140

> <Molecular_Formula>
C30H32Cl2N4O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.18514642

$$$$

  SciTegic01210911002D

 34 38  0  0  1  0            999 V2000
    1.8830    0.6400    0.0000 O   0  0
    1.7000   -0.1640    0.0000 O   0  0
    0.9120   -0.4080    0.0000 C   0  0
    1.7000   -0.6520    0.0000 C   0  0
    2.3050   -0.0910    0.0000 C   0  0
    3.0930   -0.3350    0.0000 C   0  0
    3.6980    0.2260    0.0000 C   0  0
    3.5150    1.0300    0.0000 C   0  0
    4.1200    1.5910    0.0000 I   0  0
    2.7270    1.2740    0.0000 C   0  0
    2.1220    0.7130    0.0000 C   0  0
    0.4270    0.2590    0.0000 N   0  0
   -0.3580    0.0040    0.0000 C   0  0
   -1.0720    0.4170    0.0000 C   0  0
   -1.0720    1.2420    0.0000 C   0  0
   -0.3580    1.6540    0.0000 C   0  0
    0.3560    1.2420    0.0000 C   0  0
    1.0710    1.6540    0.0000 C   0  0
    1.0710    2.4800    0.0000 C   0  0
    0.3560    2.8920    0.0000 C   0  0
   -0.3580    2.4800    0.0000 C   0  0
   -1.7870    0.0040    0.0000 N   0  0
   -1.7870   -0.8200    0.0000 C   0  0
   -1.0720   -1.2330    0.0000 C   0  0
   -0.3580   -0.8200    0.0000 N   0  0
    0.4270   -1.0760    0.0000 C   0  0
    0.6820   -1.8600    0.0000 O   0  0
   -2.5010   -1.2330    0.0000 C   0  0
   -3.2160   -0.8200    0.0000 C   0  0
   -3.9300   -1.2330    0.0000 C   0  0
   -3.9300   -2.0580    0.0000 C   0  0
   -4.6450   -2.4700    0.0000 O   0  0
   -3.2160   -2.4700    0.0000 C   0  0
   -2.5010   -2.0580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  3 26  1  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 13 25  1  0
 14 15  1  0
 14 22  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 28 34  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04146

> <Synonyms>
I-Coeleneterazine

> <Origin>
Drug

> <PreferredName>
I-Coeleneterazine

> <Canonical_Smiles>
OOC1(Cc2ccc(I)cc2)N=C3C(Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5

> <MMDid>
38141

> <Molecular_Formula>
C26H22IN3O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.0655

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    5.1240    0.3570    0.0000 C   0  0
    4.4290   -0.0870    0.0000 C   0  0
    3.6970    0.2930    0.0000 C   0  0
    3.0020   -0.1510    0.0000 C   0  0
    2.2690    0.2300    0.0000 C   0  0
    1.5740   -0.2140    0.0000 C   0  0
    0.8420    0.1660    0.0000 C   0  0
    0.1460   -0.2770    0.0000 C   0  0
   -0.5860    0.1030    0.0000 C   0  0
   -1.2810   -0.3410    0.0000 C   0  0
   -2.0130    0.0400    0.0000 C   0  0
   -2.7090   -0.4040    0.0000 C   0  0
   -3.4410   -0.0240    0.0000 N   0  3
   -3.8210   -0.7560    0.0000 C   0  0
   -3.0600    0.7080    0.0000 C   0  0
   -4.1730    0.3570    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  2  13   1  16  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04147

> <Synonyms>
Lauryl Dimethylamine-N-Oxide

> <Origin>
Drug

> <PreferredName>
Lauryl Dimethylamine-N-Oxide

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](C)(C)[O-]

> <MMDid>
38142

> <Molecular_Formula>
C14H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
229.240564

$$$$

  SciTegic01210911002D

  2  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    1.6500    0.0000    0.0000 C   0  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04148

> <Synonyms>
Terminal Dimethyl

> <Origin>
Drug

> <PreferredName>
Terminal Dimethyl

> <Canonical_Smiles>
C.C

> <MMDid>
38143

> <Molecular_Formula>
C2H8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
32.0626

$$$$

  SciTegic01210911002D

 25 25  0  0  1  0            999 V2000
   -0.7550   -2.3220    0.0000 C   0  0
   -0.0410   -2.7350    0.0000 C   0  0
   -0.0410   -3.5600    0.0000 O   0  0
    0.6740   -2.3220    0.0000 C   0  0
    0.6740   -1.4970    0.0000 N   0  0
   -0.0410   -1.0850    0.0000 C   0  0
   -0.7550   -1.4970    0.0000 O   0  0
   -0.0410   -0.2600    0.0000 C   0  0
   -0.7550    0.1530    0.0000 C   0  0
   -0.7550    0.9780    0.0000 C   0  0
   -0.0410    1.3900    0.0000 C   0  0
   -0.0410    2.2150    0.0000 C   0  0
    0.6740    2.6280    0.0000 I   0  0
   -0.7550    2.6280    0.0000 C   0  0
   -0.7550    3.4530    0.0000 O   0  0
   -1.4700    2.2150    0.0000 C   0  0
   -2.1840    2.6280    0.0000 I   0  0
   -1.4700    1.3900    0.0000 C   0  0
    0.6740    0.1530    0.0000 N   0  0
    0.6740    0.9780    0.0000 C   0  0
    0.2610    1.6920    0.0000 C   0  0
    1.3880    1.3900    0.0000 O   0  0
    1.3880   -2.7350    0.0000 C   0  0
    2.1030   -2.3220    0.0000 O   0  0
    1.3880   -3.5600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 23  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
 10 11  1  0
 10 18  2  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04150

> <Synonyms>
Threonine Derivative

> <Origin>
Drug

> <PreferredName>
Threonine Derivative

> <Canonical_Smiles>
CC(O)C(NC(=O)C(Cc1cc(I)c(O)c(I)c1)NC(=O)C)C(=O)O

> <MMDid>
38144

> <Molecular_Formula>
C15H18I2N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.925424

$$$$

  SciTegic01210911002D

 17 18  0  0  1  0            999 V2000
    5.6670   -2.7510    0.0000 O   0  0
    5.9650   -0.1900    0.0000 O   0  0
    2.8920    2.4730    0.0000 O   0  0
    4.5820    2.0960    0.0000 O   0  0
    6.2470   -1.9440    0.0000 N   0  0
    2.4570    0.5210    0.0000 N   0  0
    3.9300   -0.8320    0.0000 C   0  0
    2.9650   -2.8610    0.0000 C   0  0
    3.9410   -3.0790    0.0000 C   0  0
    4.7140   -1.4510    0.0000 C   0  0
    2.5260   -1.9620    0.0000 C   0  0
    4.1470    0.1440    0.0000 C   0  0
    4.7190   -2.4510    0.0000 C   0  0
    2.9560   -1.0590    0.0000 C   0  0
    3.4110    0.8210    0.0000 C   0  0  1  0  0  0
    5.6590   -1.1420    0.0000 C   0  0
    3.6280    1.7970    0.0000 C   0  0
  1  5  1  0
  1 13  1  0
  2 16  2  0
  3 17  1  0
  4 17  2  0
  5 16  1  0
 15  6  1  6
  7 10  1  0
  7 12  1  0
  7 14  2  0
  8  9  1  0
  8 11  1  0
  9 13  1  0
 10 13  2  0
 10 16  1  0
 11 14  1  0
 12 15  1  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04152

> <Synonyms>
2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid

> <Canonical_Smiles>
N[C@@H](CC1=CCCCC2=C1C(=O)NO2)C(=O)O

> <MMDid>
38145

> <Molecular_Formula>
C11H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.095358

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   -0.2450   -1.7100    0.0000 C   0  0
    0.5620   -1.8810    0.0000 N   0  0
    0.8170   -2.6660    0.0000 C   0  0
    1.6240   -2.8370    0.0000 C   0  0
    0.2650   -3.2790    0.0000 O   0  0
    1.1140   -1.2680    0.0000 C   0  0
    1.9210   -1.4400    0.0000 C   0  0
    2.4730   -0.8260    0.0000 C   0  0
    2.2180   -0.0420    0.0000 C   0  0
    1.4110    0.1300    0.0000 C   0  0
    0.8590   -0.4830    0.0000 C   0  0
    1.1560    0.9140    0.0000 C   0  0
    1.6410    1.5820    0.0000 N   0  0
    1.1560    2.2490    0.0000 N   0  0
    0.3720    1.9940    0.0000 C   0  0
   -0.3430    2.4070    0.0000 C   0  0
   -1.0570    1.9940    0.0000 C   0  0
   -1.0570    1.1690    0.0000 C   0  0
   -0.3430    0.7570    0.0000 N   0  0
    0.3720    1.1690    0.0000 N   0  0
   -1.7720    0.7570    0.0000 C   0  0
   -2.4860    1.1690    0.0000 C   0  0
   -3.2010    0.7570    0.0000 C   0  0
   -3.2010   -0.0680    0.0000 C   0  0
   -2.4860   -0.4810    0.0000 C   0  0
   -1.7720   -0.0680    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 20  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04154

> <Synonyms>
N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide

> <Origin>
Drug

> <PreferredName>
N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide

> <Canonical_Smiles>
CN(C(=O)C)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4

> <MMDid>
38146

> <Molecular_Formula>
C20H17N5O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.14331

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
   -0.6520   -2.0270    0.0000 O   0  0
   -1.3670   -1.6140    0.0000 C   0  0
   -1.3670   -0.7890    0.0000 C   0  0
   -0.6520   -0.3770    0.0000 O   0  0
   -0.6520    0.4480    0.0000 C   0  0
    0.0620    0.8610    0.0000 O   0  0
    0.7770    0.4480    0.0000 C   0  0
    0.7770   -0.3770    0.0000 C   0  0
    0.0620   -0.7890    0.0000 O   0  0
    1.4910   -0.7890    0.0000 C   0  0
    1.4910   -1.6140    0.0000 O   0  0
    2.2060   -0.3770    0.0000 C   0  0
    2.9200   -0.7890    0.0000 O   0  0
    2.2060    0.4480    0.0000 O   0  0
    1.4910    0.8610    0.0000 C   0  0
    1.4910    1.6860    0.0000 C   0  0
    2.2060    2.0980    0.0000 O   0  0
   -1.3670    0.8610    0.0000 C   0  0
   -1.3670    1.6860    0.0000 F   0  0
   -2.0810    0.4480    0.0000 C   0  0
   -2.7960    0.8610    0.0000 O   0  0
   -2.0810   -0.3770    0.0000 C   0  0
   -2.7960   -0.7890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04155

> <Synonyms>
2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose

> <Origin>
Drug

> <PreferredName>
2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(F)C(O)C1O

> <MMDid>
38147

> <Molecular_Formula>
C12H21FO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.1118782

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    1.0800    0.9490    0.0000 N   0  0
    1.1480    0.1260    0.0000 C   0  0
    0.4700   -0.3430    0.0000 C   0  0
   -0.2760    0.0090    0.0000 C   0  0
   -0.3440    0.8310    0.0000 O   0  0
   -0.9550   -0.4610    0.0000 O   0  0
   -1.7010   -0.1080    0.0000 Be  0  6
   -2.0530   -0.8540    0.0000 F   0  0
   -1.3480    0.6380    0.0000 F   0  0
   -2.4460    0.2440    0.0000 F   0  0
    1.8940   -0.2260    0.0000 C   0  0
    1.9610   -1.0480    0.0000 O   0  0
    2.5720    0.2440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
M  CHG  1   7  -2
M  END
> <Source>
DrugBank

> <Source_Id>
DB04156

> <Synonyms>
Aspartate Beryllium Trifluoride

> <Origin>
Drug

> <PreferredName>
Aspartate Beryllium Trifluoride

> <Canonical_Smiles>
NC(CC(O)O[Be-2](F)(F)F)C(=O)O

> <MMDid>
38148

> <Molecular_Formula>
C4H8BeF3NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
1

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
200.0516277

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    1.0390   -2.2500    0.0000 N   0  0
    0.3250   -1.8380    0.0000 O   0  0
    0.3250   -1.0120    0.0000 C   0  0
    1.0390   -0.6000    0.0000 O   0  0
   -0.3900   -0.6000    0.0000 N   0  0
   -0.3900    0.2250    0.0000 C   0  0
    0.3250    0.6380    0.0000 C   0  0
    0.3250    1.4620    0.0000 C   0  0
   -0.3900    1.8750    0.0000 C   0  0
   -1.1040    1.4620    0.0000 C   0  0
   -1.1040    0.6380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04157

> <Synonyms>
N-[(Aminooxy)Carbonyl]Aniline

> <Origin>
Drug

> <PreferredName>
N-[(Aminooxy)Carbonyl]Aniline

> <Canonical_Smiles>
NOC(=O)Nc1ccccc1

> <MMDid>
38149

> <Molecular_Formula>
C7H8N2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.058578

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
   -3.7020    0.7980    0.0000 N   0  0
   -3.1280    0.2110    0.0000 C   0  0
   -2.3240    0.5340    0.0000 N   0  0
   -1.7300   -0.0340    0.0000 C   0  0
   -1.8460   -0.8300    0.0000 C   0  0
   -1.1570   -1.3380    0.0000 N   0  0
   -0.3750   -1.0140    0.0000 C   0  0
   -0.2760   -0.2310    0.0000 C   0  0
   -0.9930    0.3220    0.0000 N   0  0
    0.4160   -1.2900    0.0000 C   0  0
    0.2520   -2.1290    0.0000 O   0  0
    0.9310   -2.6500    0.0000 P   0  0
    0.4530   -3.3430    0.0000 O   0  0
    1.2590   -1.8890    0.0000 O   0  0
    1.6670   -3.1020    0.0000 O   0  0
    2.4860   -2.8770    0.0000 P   0  0
    2.8120   -3.6320    0.0000 O   0  0
    2.0890   -2.1740    0.0000 O   0  0
    3.2130   -2.4270    0.0000 O   0  0
    3.4060   -1.5940    0.0000 P   0  0
    4.2260   -1.6720    0.0000 O   0  0
    2.6130   -1.4350    0.0000 O   0  0
    3.3500   -0.7400    0.0000 O   0  0
    2.6880   -0.1970    0.0000 P   0  0
    3.1870    0.4840    0.0000 O   0  0
    2.0490   -0.7310    0.0000 O   0  0
    1.9640    0.2640    0.0000 O   0  0
    1.2190   -0.1140    0.0000 C   0  0
    0.6740    0.4830    0.0000 C   0  0
    0.7620    1.2930    0.0000 O   0  0
    0.0160    1.6440    0.0000 C   0  0
   -0.5380    1.0430    0.0000 C   0  0
   -1.3080    1.3040    0.0000 O   0  0
   -0.1630    0.3380    0.0000 C   0  0
   -0.8270   -0.3540    0.0000 O   0  0
   -0.5000    2.2650    0.0000 N   0  0
    0.0010    2.9100    0.0000 C   0  0
   -0.4950    3.5760    0.0000 N   0  0
   -1.2820    3.3220    0.0000 C   0  0
   -1.9950    3.7280    0.0000 C   0  0
   -1.9810    4.5480    0.0000 N   0  0
   -2.7070    3.3150    0.0000 N   0  0
   -2.7050    2.4940    0.0000 C   0  0
   -1.9950    2.0940    0.0000 N   0  0
   -1.2820    2.5010    0.0000 C   0  0
   -2.6410   -1.1160    0.0000 C   0  0
   -2.5360   -1.9490    0.0000 O   0  0
   -3.2440   -0.6080    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 48  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 46  1  0
  6  7  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 36 37  1  0
 36 45  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 46 47  2  0
 46 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04158

> <Synonyms>
6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin

> <Origin>
Drug

> <PreferredName>
6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin

> <Canonical_Smiles>
NC1=NC2=C(N=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)CN2)C(=O)N1

> <MMDid>
38150

> <Molecular_Formula>
C17H24N10O17P4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
10

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.027143

$$$$

  SciTegic01210911002D

 16 17  0  0  1  0            999 V2000
    1.7180   -0.1260    0.0000 N   0  0
    1.1660   -0.7390    0.0000 C   0  0
    0.3590   -0.5670    0.0000 C   0  0
   -0.1930   -1.1800    0.0000 O   0  0
    0.1040    0.2180    0.0000 C   0  0
    0.5890    0.8850    0.0000 C   0  0
    0.1040    1.5520    0.0000 N   0  0
   -0.6800    1.2980    0.0000 C   0  0
   -1.3950    1.7100    0.0000 C   0  0
   -2.1090    1.2980    0.0000 C   0  0
   -2.1090    0.4720    0.0000 C   0  0
   -1.3950    0.0600    0.0000 C   0  0
   -0.6800    0.4720    0.0000 C   0  0
    1.4210   -1.5230    0.0000 C   0  0
    0.8690   -2.1360    0.0000 O   0  0
    2.2280   -1.6950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04159

> <Synonyms>
Beta-Hydroxytryptophane

> <Origin>
Drug

> <PreferredName>
Beta-Hydroxytryptophane

> <Canonical_Smiles>
NC(C(O)c1c[nH]c2ccccc12)C(=O)O

> <MMDid>
38151

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210911002D

 21 21  0  0  1  0            999 V2000
    1.3610   -3.6540    0.0000 O   0  0
    1.3610   -2.8290    0.0000 C   0  0
    0.6460   -2.4160    0.0000 C   0  0
   -0.0680   -2.8290    0.0000 O   0  0
    0.6460   -1.5910    0.0000 C   0  0
    1.3610   -1.1790    0.0000 O   0  0
   -0.0680   -1.1790    0.0000 C   0  0
   -0.7820   -1.5910    0.0000 O   0  0
   -0.0680   -0.3540    0.0000 C   0  0
   -0.7820    0.0590    0.0000 N   0  0
   -0.7820    0.8840    0.0000 C   0  0
   -0.0680    1.2960    0.0000 C   0  0
   -0.0680    2.1210    0.0000 C   0  0
    0.6460    2.5340    0.0000 O   0  0
   -0.7820    2.5340    0.0000 N   0  0
   -1.4970    2.1210    0.0000 C   0  0
   -2.2120    2.5340    0.0000 O   0  0
   -1.4970    1.2960    0.0000 N   0  0
    0.6460    0.8840    0.0000 N   0  3
    0.6460    0.0590    0.0000 O   0  5
    1.3610    1.2960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 18  1  0
 12 13  1  0
 12 19  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04162

> <Synonyms>
5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

> <Origin>
Drug

> <PreferredName>
5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

> <Canonical_Smiles>
OCC(O)C(O)C(O)CNC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

> <MMDid>
38152

> <Molecular_Formula>
C9H14N4O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.081166

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    1.7830   -1.7310    0.0000 N   0  0
    1.0690   -1.3180    0.0000 C   0  0
    1.0690   -0.4940    0.0000 N   0  0
    0.3540   -0.0810    0.0000 C   0  0
    0.7670    0.6330    0.0000 N   0  0
   -0.3600   -0.4940    0.0000 C   0  0
   -1.0750   -0.0810    0.0000 C   0  0
   -1.0750    0.7440    0.0000 S   0  0
   -0.3600    1.1560    0.0000 C   0  0
    0.3540    0.7440    0.0000 C   0  0
    1.0690    1.1560    0.0000 C   0  0
    1.0690    1.9820    0.0000 C   0  0
    0.3540    2.3940    0.0000 C   0  0
   -0.3600    1.9820    0.0000 C   0  0
   -1.7890   -0.4940    0.0000 C   0  0
   -1.7890   -1.3180    0.0000 C   0  0
   -1.0750   -1.7310    0.0000 C   0  0
   -0.3600   -1.3180    0.0000 C   0  0
    0.3540   -1.7310    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 19  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 18  2  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04163

> <Synonyms>
5-Phenylsulfanyl-2,4-Quinazolinediamine

> <Origin>
Drug

> <PreferredName>
5-Phenylsulfanyl-2,4-Quinazolinediamine

> <Canonical_Smiles>
Nc1nc(N)c2c(Sc3ccccc3)cccc2n1

> <MMDid>
38153

> <Molecular_Formula>
C14H12N4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.078267

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
    1.7350   -1.7480    0.0000 C   0  0
    1.7350   -0.9230    0.0000 C   0  0
    2.4500   -0.5110    0.0000 O   0  0
    2.4500    0.3140    0.0000 C   0  0
    1.7350    0.7270    0.0000 C   0  0
    1.7350    1.5520    0.0000 O   0  0
    1.0210    0.3140    0.0000 C   0  0
    0.3060    0.7270    0.0000 O   0  0
    1.0210   -0.5110    0.0000 C   0  0
    0.3060   -0.9230    0.0000 N   0  0
   -0.4080   -0.5110    0.0000 C   0  0
   -0.4080    0.3140    0.0000 C   0  0
   -1.1230    0.7270    0.0000 C   0  0
   -1.1230    1.5520    0.0000 C   0  0
   -0.4080    1.9640    0.0000 O   0  0
   -1.8370    0.3140    0.0000 C   0  0
   -2.5520    0.7270    0.0000 O   0  0
   -1.8370   -0.5110    0.0000 C   0  0
   -2.5520   -0.9230    0.0000 O   0  0
   -1.1230   -0.9230    0.0000 C   0  0
   -1.1230   -1.7480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  2  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04164

> <Synonyms>
1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose

> <Origin>
Drug

> <PreferredName>
1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose

> <Canonical_Smiles>
CC1OCC(O)C(O)C1NC2C=C(CO)C(O)C(O)C2O

> <MMDid>
38154

> <Molecular_Formula>
C13H23NO7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.147454

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    1.4290   -1.3200    0.0000 C   0  0
    0.7140   -0.9080    0.0000 C   0  0
    0.7140   -0.0820    0.0000 C   0  0
    0.0000    0.3300    0.0000 C   0  0
   -0.7140   -0.0820    0.0000 C   0  0
   -0.7140   -0.9080    0.0000 C   0  0
   -1.4290   -1.3200    0.0000 C   0  0
    0.0000    1.1550    0.0000 C   0  0
   -0.7140    1.5680    0.0000 N   0  0
    0.7140    1.5680    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04165

> <Synonyms>
Valpromide

> <Origin>
Drug

> <PreferredName>
Valpromide

> <Canonical_Smiles>
CCCC(CCC)C(=O)N

> <MMDid>
38155

> <Molecular_Formula>
C8H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.131014

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.7620   -2.2000    0.0000 N   0  0
    0.7620   -1.3750    0.0000 C   0  0
    1.4770   -0.9620    0.0000 N   0  0
    1.4770   -0.1380    0.0000 C   0  0
    2.1910    0.2750    0.0000 O   0  0
    0.7620    0.2750    0.0000 C   0  0
    0.7620    1.1000    0.0000 Br  0  0
    0.0480   -0.1380    0.0000 C   0  0
    0.0480   -0.9620    0.0000 N   0  0
   -0.6670    0.2750    0.0000 C   0  0
   -0.6670    1.1000    0.0000 C   0  0
   -1.3810    1.5120    0.0000 C   0  0
   -2.0960    1.1000    0.0000 C   0  0
   -2.0960    0.2750    0.0000 C   0  0
   -1.3810   -0.1380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04168

> <Synonyms>
2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol

> <Origin>
Drug

> <PreferredName>
2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol

> <Canonical_Smiles>
Nc1nc(O)c(Br)c(n1)c2ccccc2

> <MMDid>
38156

> <Molecular_Formula>
C10H8BrN3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.9850746

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    2.0410   -0.8840    0.0000 N   0  0
    1.3270   -0.4710    0.0000 C   0  0
    1.3270    0.3540    0.0000 C   0  0
    0.6120    0.7660    0.0000 C   0  0
    0.6120    1.5910    0.0000 N   0  0
   -0.1020    0.3540    0.0000 C   0  0
   -0.8160    0.7660    0.0000 C   0  0
   -0.8160    1.5910    0.0000 O   0  0
   -1.5310    0.3540    0.0000 N   0  0
   -1.5310   -0.4710    0.0000 N   0  0
   -0.8160   -0.8840    0.0000 C   0  0
   -0.8160   -1.7090    0.0000 O   0  0
   -0.1020   -0.4710    0.0000 C   0  0
    0.6120   -0.8840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04169

> <Synonyms>
3,5-Diaminophthalhydrazide

> <Origin>
Drug

> <PreferredName>
3,5-Diaminophthalhydrazide

> <Canonical_Smiles>
Nc1cc(N)c2C(=O)NNC(=O)c2c1

> <MMDid>
38157

> <Molecular_Formula>
C8H8N4O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.064726

$$$$

  SciTegic01210911002D

  8  7  0  0  1  0            999 V2000
    5.2320   -0.1900    0.0000 O   0  0
    4.3660    1.3100    0.0000 O   0  0
    2.6340   -0.6900    0.0000 N   0  0
    3.5000   -0.1900    0.0000 C   0  0  1  0  0  0
    3.0000    0.6760    0.0000 C   0  0
    4.0000   -1.0560    0.0000 C   0  0
    2.0000    0.6760    0.0000 C   0  0
    4.3660    0.3100    0.0000 C   0  0
  1  8  1  0
  2  8  2  0
  4  3  1  6
  4  5  1  0
  4  6  1  1
  4  8  1  0
  5  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04171

> <Synonyms>
D-Isovaline

> <Origin>
Drug

> <PreferredName>
D-Isovaline

> <Canonical_Smiles>
CC[C@@](C)(N)C(=O)O

> <MMDid>
38158

> <Molecular_Formula>
C5H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.078979

$$$$

  SciTegic01210911002D

 43 45  0  0  1  0            999 V2000
   -2.1980   -4.5020    0.0000 C   0  0
   -1.4830   -4.0960    0.0000 C   0  0
   -0.7670   -4.5020    0.0000 C   0  0
   -1.4860   -3.2760    0.0000 C   0  0
   -0.7720   -2.8670    0.0000 C   0  0
   -0.7740   -2.0440    0.0000 C   0  0
   -0.0120   -1.7760    0.0000 C   0  0
    0.5780   -1.2390    0.0000 C   0  0
    0.6970   -2.1990    0.0000 C   0  0
   -1.4850   -1.6320    0.0000 C   0  0
   -2.2040   -2.0350    0.0000 C   0  0
   -2.2020   -2.8620    0.0000 C   0  0
   -2.9470   -1.6450    0.0000 C   0  0
   -3.6650   -2.0490    0.0000 C   0  0
   -3.2720   -0.8710    0.0000 C   0  0
   -1.4520   -0.7970    0.0000 S   0  0
   -2.2570   -0.6820    0.0000 O   0  0
   -0.6390   -0.8120    0.0000 O   0  0
   -1.5300    0.0390    0.0000 N   0  0
   -0.8250    0.4310    0.0000 C   0  0
   -0.0070    0.0760    0.0000 C   0  0
    0.9550   -0.4880    0.0000 C   0  0
    0.3700   -0.2290    0.0000 C   0  0
    0.2840    0.6720    0.0000 C   0  0
    0.9640    1.0870    0.0000 C   0  0
    1.6820    0.7560    0.0000 C   0  0
    1.7190   -0.0870    0.0000 C   0  0
    2.0590    1.4970    0.0000 C   0  0
    2.8710    1.4500    0.0000 N   0  0
    2.2220    2.2930    0.0000 N   0  0
   -0.8250    1.2880    0.0000 C   0  0
   -1.5400    1.7180    0.0000 O   0  0
   -0.2120    1.8950    0.0000 N   0  0
    0.4810    1.5260    0.0000 C   0  0
    1.2120    1.9240    0.0000 C   0  0
    1.2440    2.7380    0.0000 N   0  0
    0.5100    3.1360    0.0000 C   0  0
   -0.2020    2.7160    0.0000 C   0  0
    2.0360    3.1700    0.0000 C   0  0
    2.1000    4.0110    0.0000 O   0  0
    2.8400    2.7960    0.0000 C   0  0
    3.6450    2.9980    0.0000 C   0  0
    4.2900    2.4720    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
 10 11  2  0
 10 16  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 31  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04172

> <Synonyms>
[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine

> <Origin>
Drug

> <PreferredName>
[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine

> <Canonical_Smiles>
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN

> <MMDid>
38159

> <Molecular_Formula>
C32H48N6O4S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.345775

$$$$

  SciTegic01210911002D

 49 51  0  0  1  0            999 V2000
   -0.4330   -3.2000    0.0000 C   0  0
   -1.2400   -3.3710    0.0000 C   0  0
   -1.4950   -4.1560    0.0000 O   0  0
   -1.7920   -2.7580    0.0000 N   0  0
   -1.5370   -1.9740    0.0000 C   0  0
   -0.7300   -1.8020    0.0000 C   0  0
   -0.4750   -1.0180    0.0000 O   0  0
   -1.0270   -0.4040    0.0000 C   0  0
   -0.7720    0.3800    0.0000 C   0  0
    0.0350    0.5520    0.0000 O   0  0
   -1.8340   -0.5760    0.0000 C   0  0
   -2.3860    0.0370    0.0000 O   0  0
   -2.0890   -1.3610    0.0000 C   0  0
   -2.8960   -1.5320    0.0000 O   0  0
   -3.4480   -0.9190    0.0000 C   0  0
   -4.0610   -1.4710    0.0000 C   0  0
   -4.0000   -0.3060    0.0000 O   0  0
   -3.7450    0.4790    0.0000 P   0  0
   -4.5300    0.7340    0.0000 O   0  0
   -2.9600    0.2240    0.0000 O   0  0
   -3.4900    1.2630    0.0000 O   0  0
   -2.8350   -0.3670    0.0000 C   0  0
   -2.5800    0.4180    0.0000 O   0  0
   -2.2830   -0.9800    0.0000 O   0  0
   -0.1780   -2.4150    0.0000 O   0  0
    0.6290   -2.2440    0.0000 P   0  0
    0.8010   -3.0510    0.0000 O   0  0
    0.4580   -1.4370    0.0000 O   0  0
    1.4360   -2.0720    0.0000 O   0  0
    1.6910   -1.2880    0.0000 P   0  0
    2.4760   -1.5420    0.0000 O   0  0
    0.9060   -1.0330    0.0000 O   0  0
    1.9460   -0.5030    0.0000 O   0  0
    1.3940    0.1100    0.0000 C   0  0
    1.6490    0.8950    0.0000 C   0  0
    2.4340    1.1500    0.0000 O   0  0
    2.4340    1.9750    0.0000 C   0  0
    1.6490    2.2300    0.0000 C   0  0
    1.3940    3.0140    0.0000 O   0  0
    1.1640    1.5620    0.0000 C   0  0
    0.3390    1.5620    0.0000 O   0  0
    3.1010    2.4600    0.0000 N   0  0
    3.8550    2.1240    0.0000 C   0  0
    4.5220    2.6090    0.0000 C   0  0
    4.4360    3.4290    0.0000 C   0  0
    5.1030    3.9140    0.0000 O   0  0
    3.6820    3.7650    0.0000 N   0  0
    3.0150    3.2800    0.0000 C   0  0
    2.2610    3.6160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  6 25  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 22  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 42 43  1  0
 42 48  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04174

> <Synonyms>
3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine

> <Origin>
Drug

> <PreferredName>
3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine

> <Canonical_Smiles>
CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=O)NC3=O)OC(CO)C(O)C1OC(C)(OP(=O)(O)O)C(=O)O

> <MMDid>
38160

> <Molecular_Formula>
C20H32N3O23P3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
775.063953

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.9050   -2.3940    0.0000 O   0  0
    1.4570   -1.7810    0.0000 C   0  0
    2.2640   -1.9530    0.0000 O   0  0
    1.2020   -0.9970    0.0000 C   0  0
    0.3950   -0.8250    0.0000 C   0  0
    0.1400   -0.0410    0.0000 C   0  0
    0.6250    0.6270    0.0000 C   0  0
    0.1400    1.2940    0.0000 N   0  0
   -0.6450    1.0390    0.0000 C   0  0
   -1.3590    1.4520    0.0000 C   0  0
   -2.0740    1.0390    0.0000 C   0  0
   -2.7880    1.4520    0.0000 Cl  0  0
   -2.0740    0.2140    0.0000 C   0  0
   -1.3590   -0.1980    0.0000 C   0  0
   -1.3590   -1.0230    0.0000 Cl  0  0
   -0.6450    0.2140    0.0000 C   0  0
    1.4500    0.6270    0.0000 C   0  0
    1.8620   -0.0880    0.0000 O   0  0
    1.8620    1.3410    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 16  1  0
  7  8  1  0
  7 17  1  0
  8  9  1  0
  9 10  1  0
  9 16  2  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04175

> <Synonyms>
Mdl-29951

> <Origin>
Drug

> <PreferredName>
Mdl-29951

> <Canonical_Smiles>
OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O

> <MMDid>
38161

> <Molecular_Formula>
C12H9Cl2NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.99086442

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
    3.0340   -2.0710    0.0000 C   0  0
    2.3190   -2.4840    0.0000 O   0  0
    1.6040   -2.0710    0.0000 C   0  0
    1.6040   -1.2460    0.0000 C   0  0
    0.8900   -0.8340    0.0000 C   0  0
    0.1760   -1.2460    0.0000 C   0  0
   -0.6090   -0.9910    0.0000 N   0  0
   -1.0940   -1.6590    0.0000 C   0  0
   -0.6090   -2.3260    0.0000 N   0  0
    0.1760   -2.0710    0.0000 C   0  0
    0.8900   -2.4840    0.0000 C   0  0
   -0.8640   -0.2070    0.0000 C   0  0
   -0.3790    0.4610    0.0000 O   0  0
   -0.8640    1.1280    0.0000 C   0  0
   -0.6090    1.9130    0.0000 C   0  0
    0.1980    2.0840    0.0000 O   0  0
    0.4530    2.8690    0.0000 P   0  0
   -0.3320    3.1240    0.0000 O   0  0
    1.2380    2.6140    0.0000 O   0  0
    0.7080    3.6540    0.0000 O   0  0
   -1.6490    0.8730    0.0000 C   0  0
   -2.3160    1.3580    0.0000 O   0  0
   -1.6490    0.0480    0.0000 C   0  0
   -2.3160   -0.4370    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 23  1  0
 13 14  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04176

> <Synonyms>
Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

> <Origin>
Drug

> <PreferredName>
Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

> <Canonical_Smiles>
COc1ccc2c(c1)ncn2C3OC(COP(=O)(O)O)C(O)C3O

> <MMDid>
38162

> <Molecular_Formula>
C13H17N2O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.072255

$$$$

  SciTegic01210911002D

 27 31  0  0  1  0            999 V2000
    1.3940   -0.0360    0.0000 C   0  0
    1.3940   -0.8610    0.0000 C   0  0
    2.1090   -0.4480    0.0000 C   0  0
    2.8240   -0.8610    0.0000 C   0  0
    2.8240   -1.6860    0.0000 C   0  0
    3.5380   -2.0980    0.0000 O   0  0
    2.1090   -2.0980    0.0000 C   0  0
    1.3940   -1.6860    0.0000 C   0  0
    0.6800   -2.0980    0.0000 C   0  0
   -0.0340   -1.6860    0.0000 C   0  0
   -0.0340   -0.8610    0.0000 C   0  0
    0.6800   -0.4480    0.0000 C   0  0
    0.6800    0.3770    0.0000 C   0  0
   -0.0340    0.7890    0.0000 C   0  0
   -0.7490    0.3770    0.0000 C   0  0
   -0.6900    1.2000    0.0000 C   0  0
   -1.5340    0.6320    0.0000 C   0  0
   -2.0180   -0.0360    0.0000 C   0  0
   -1.5340   -0.7030    0.0000 C   0  0
   -0.7490   -0.4480    0.0000 C   0  0
   -0.6900   -1.2710    0.0000 O   0  0
   -1.7880    1.4160    0.0000 C   0  0
   -1.3040    2.0840    0.0000 C   0  0
   -1.7880    2.7510    0.0000 C   0  0
   -1.5340    3.5360    0.0000 O   0  0
   -2.5730    2.4960    0.0000 O   0  0
   -2.5730    1.6710    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 20  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04177

> <Synonyms>
4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

> <Origin>
Drug

> <PreferredName>
4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

> <Canonical_Smiles>
CC12CCC(O)CC1CCC3C2CCC4(C)C(CCC34O)C5=CC(=O)OC5

> <MMDid>
38163

> <Molecular_Formula>
C23H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.24571

$$$$

  SciTegic01210911002D

 54 53  0  0  1  0            999 V2000
   14.0020   -0.7340    0.0000 C   0  0
   13.2820   -1.1360    0.0000 C   0  0
   12.5730   -0.7130    0.0000 C   0  0
   11.8530   -1.1150    0.0000 C   0  0
   11.1450   -0.6920    0.0000 C   0  0
   10.4240   -1.0940    0.0000 C   0  0
    9.7160   -0.6710    0.0000 C   0  0
    8.9950   -1.0730    0.0000 C   0  0
    8.2870   -0.6500    0.0000 C   0  0
    7.5670   -1.0520    0.0000 C   0  0
    6.8580   -0.6290    0.0000 C   0  0
    6.1380   -1.0300    0.0000 C   0  0
    5.4300   -0.6080    0.0000 C   0  0
    4.7090   -1.0090    0.0000 C   0  0
    4.0010   -0.5860    0.0000 C   0  0
    3.2800   -0.9880    0.0000 C   0  0
    2.5720   -0.5650    0.0000 C   0  0
    1.8520   -0.9670    0.0000 C   0  0
    1.8390   -1.7920    0.0000 O   0  0
    1.1430   -0.5440    0.0000 O   0  0
    0.4230   -0.9460    0.0000 C   0  0
   -0.2860   -0.5230    0.0000 C   0  0
   -0.2730    0.3020    0.0000 C   0  0
   -0.9820    0.7250    0.0000 O   0  0
   -0.9700    1.5500    0.0000 P   0  0
   -1.7940    1.5620    0.0000 O   0  0
   -0.1450    1.5380    0.0000 O   0  0
   -0.9570    2.3750    0.0000 O   0  0
   -0.2370    2.7770    0.0000 C   0  0
   -0.2250    3.6020    0.0000 C   0  0
    0.4960    4.0040    0.0000 N   0  3
    0.0940    4.7240    0.0000 C   0  0
    0.8980    3.2830    0.0000 C   0  0
    1.2160    4.4050    0.0000 C   0  0
   -1.0060   -0.9250    0.0000 O   0  0
   -1.7140   -0.5020    0.0000 C   0  0
   -1.7020    0.3230    0.0000 O   0  0
   -2.4350   -0.9040    0.0000 C   0  0
   -3.1430   -0.4810    0.0000 C   0  0
   -3.8640   -0.8820    0.0000 C   0  0
   -4.5720   -0.4600    0.0000 C   0  0
   -5.2920   -0.8610    0.0000 C   0  0
   -6.0010   -0.4380    0.0000 C   0  0
   -6.7210   -0.8400    0.0000 C   0  0
   -7.4300   -0.4170    0.0000 C   0  0
   -8.1500   -0.8190    0.0000 C   0  0
   -8.8580   -0.3960    0.0000 C   0  0
   -9.5790   -0.7980    0.0000 C   0  0
  -10.2870   -0.3750    0.0000 C   0  0
  -11.0080   -0.7770    0.0000 C   0  0
  -11.7160   -0.3540    0.0000 C   0  0
  -12.4360   -0.7560    0.0000 C   0  0
  -13.1450   -0.3320    0.0000 C   0  0
  -13.8650   -0.7340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  31   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04178

> <Synonyms>
Di-Stearoyl-3-Sn-Phosphatidylcholine

> <Origin>
Drug

> <PreferredName>
Di-Stearoyl-3-Sn-Phosphatidylcholine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
38164

> <Molecular_Formula>
C44H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
790.63313

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0130   -3.1310    0.0000 N   0  0
   -0.8120   -3.1310    0.0000 S   0  0
   -1.6370   -3.1310    0.0000 O   0  0
   -0.8120   -3.9560    0.0000 O   0  0
   -0.8120   -2.3060    0.0000 C   0  0
   -0.0970   -1.8940    0.0000 C   0  0
   -0.0970   -1.0690    0.0000 C   0  0
   -0.8120   -0.6560    0.0000 C   0  0
   -1.5260   -1.0690    0.0000 C   0  0
   -1.5260   -1.8940    0.0000 C   0  0
   -0.8120    0.1690    0.0000 C   0  0
   -1.5260    0.5810    0.0000 O   0  0
   -0.0970    0.5810    0.0000 N   0  0
   -0.0970    1.4060    0.0000 C   0  0
    0.6170    1.8190    0.0000 C   0  0
    1.3320    1.4060    0.0000 C   0  0
    2.0460    1.8190    0.0000 C   0  0
    2.0460    2.6440    0.0000 C   0  0
    2.7600    3.0560    0.0000 F   0  0
    1.3320    3.0560    0.0000 C   0  0
    0.6170    2.6440    0.0000 C   0  0
   -0.0970    3.0560    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04180

> <Synonyms>
4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F

> <MMDid>
38165

> <Molecular_Formula>
C14H12F2N2O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0536704

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
   -2.0340    2.2300    0.0000 C   0  0
   -1.2270    2.4020    0.0000 O   0  0
   -0.6750    1.7880    0.0000 N   0  0
    0.1320    1.9600    0.0000 C   0  0
    0.6840    1.3470    0.0000 C   0  0
    1.4910    1.5180    0.0000 O   0  0
    0.4290    0.5620    0.0000 N   0  0
    0.9810   -0.0510    0.0000 C   0  0
    1.7880    0.1210    0.0000 C   0  0
    2.3400   -0.4920    0.0000 O   0  0
    0.7260   -0.8360    0.0000 C   0  0
   -0.0810   -1.0070    0.0000 N   0  0
   -0.3360   -1.7920    0.0000 C   0  0
    0.2160   -2.4050    0.0000 C   0  0
    1.0230   -2.2330    0.0000 C   0  0
    1.2780   -1.4490    0.0000 S   0  0
   -0.0390   -3.1890    0.0000 C   0  0
   -0.8460   -3.3610    0.0000 C   0  0
   -1.3980   -2.7480    0.0000 O   0  0
   -1.1010   -4.1460    0.0000 O   0  0
   -1.9080   -4.3170    0.0000 C   0  0
   -1.1430   -1.9630    0.0000 C   0  0
   -1.7560   -2.5150    0.0000 O   0  0
   -1.6950   -1.3500    0.0000 O   0  0
    0.3870    2.7450    0.0000 C   0  0
    1.1710    3.0000    0.0000 C   0  0
    1.1710    3.8240    0.0000 S   0  0
    0.3870    4.0800    0.0000 C   0  0
    0.1320    4.8640    0.0000 N   0  0
   -0.0980    3.4120    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4 25  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  2  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  2  0
 13 22  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
 25 26  2  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04181

> <Synonyms>
Cefotaxime Group

> <Origin>
Drug

> <PreferredName>
Cefotaxime Group

> <Canonical_Smiles>
CO\N=C(\C(=O)NC(C=O)C1NC(=C(CC(=O)OC)CS1)C(=O)O)/c2csc(N)n2

> <MMDid>
38166

> <Molecular_Formula>
C16H19N5O7S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.072592

$$$$

  SciTegic01210911002D

 17 16  0  0  1  0            999 V2000
   -2.5340   -0.9600    0.0000 N   0  0
   -2.4900   -0.1370    0.0000 C   0  0
   -1.7550    0.2380    0.0000 C   0  0
   -1.0630   -0.2120    0.0000 C   0  0
   -0.3280    0.1630    0.0000 S   0  0
    0.3640   -0.2860    0.0000 C   0  0
    1.0990    0.0880    0.0000 C   0  0
    1.1420    0.9120    0.0000 O   0  0
    1.7910   -0.3610    0.0000 C   0  0
    1.7480   -1.1850    0.0000 O   0  0
    2.5260    0.0130    0.0000 C   0  0
    2.5690    0.8370    0.0000 O   0  0
    3.2180   -0.4360    0.0000 C   0  0
    3.9530   -0.0620    0.0000 O   0  0
   -3.1820    0.3130    0.0000 C   0  0
   -3.1390    1.1370    0.0000 O   0  0
   -3.9170   -0.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04182

> <Synonyms>
(S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid

> <Origin>
Drug

> <PreferredName>
(S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid

> <Canonical_Smiles>
NC(CCSCC(O)C(O)C(=O)CO)C(=O)O

> <MMDid>
38167

> <Molecular_Formula>
C9H17NO6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.07766

$$$$

  SciTegic01210911002D

 23 26  0  0  1  0            999 V2000
    0.9460   -1.0210    0.0000 O   0  0
    0.1260   -0.9350    0.0000 C   0  0
   -0.3590   -1.6020    0.0000 N   0  0
   -0.0240   -2.3560    0.0000 C   0  0
   -0.5090   -3.0230    0.0000 C   0  0
   -0.1730   -3.7770    0.0000 C   0  0
    0.6470   -3.8630    0.0000 C   0  0
    1.1320   -3.1960    0.0000 C   0  0
    0.7970   -2.4420    0.0000 N   0  0
   -0.2100   -0.1810    0.0000 N   0  0
    0.2750    0.4860    0.0000 C   0  0
    1.0950    0.4000    0.0000 C   0  0
    1.5800    1.0680    0.0000 C   0  0
    1.2450    1.8210    0.0000 C   0  0
    0.4240    1.9080    0.0000 C   0  0
   -0.0610    2.5750    0.0000 C   0  0
    0.1940    3.3600    0.0000 O   0  0
   -0.8450    2.3200    0.0000 N   0  0
   -1.6300    2.5750    0.0000 C   0  0
   -2.1150    1.9080    0.0000 C   0  0
   -1.6300    1.2400    0.0000 C   0  0
   -0.8450    1.4950    0.0000 C   0  0
   -0.0610    1.2400    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 11 23  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 23  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04186

> <Synonyms>
N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea

> <Origin>
Drug

> <PreferredName>
N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea

> <Canonical_Smiles>
O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCCC4c23

> <MMDid>
38168

> <Molecular_Formula>
C17H16N4O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.127326

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    4.6820   -0.1710    0.0000 C   0  0
    3.9310    0.1710    0.0000 C   0  0
    3.1810    0.5130    0.0000 C   0  0
    2.5090    0.0340    0.0000 C   0  0
    1.7580    0.3760    0.0000 N   0  0
    1.0860   -0.1030    0.0000 C   0  0
    0.3360    0.2400    0.0000 C   0  0
   -0.3360   -0.2400    0.0000 C   0  0
   -1.0860    0.1030    0.0000 C   0  0
   -1.7580   -0.3760    0.0000 N   0  0
   -2.5090   -0.0340    0.0000 C   0  0
   -3.1810   -0.5130    0.0000 C   0  0
   -3.9310   -0.1710    0.0000 C   0  0
   -4.6820    0.1710    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04188

> <Synonyms>
MDL72527

> <Origin>
Drug

> <PreferredName>
MDL72527

> <Canonical_Smiles>
C=C=CCNCCCCNCC=C=C

> <MMDid>
38169

> <Molecular_Formula>
C12H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.162648

$$$$

  SciTegic01210911002D

 47 52  0  0  1  0            999 V2000
    0.9150   -0.5520    0.0000 O   0  0
    0.1080   -0.3800    0.0000 C   0  0
   -0.1470    0.4040    0.0000 C   0  0
    0.4050    1.0170    0.0000 C   0  0
    1.2120    0.8460    0.0000 O   0  0
    1.7640    1.4590    0.0000 C   0  0
    2.5710    1.2870    0.0000 C   0  0
    2.8260    0.5030    0.0000 C   0  0
    3.6330    0.3310    0.0000 C   0  0
    4.1850    0.9440    0.0000 C   0  0
    3.9300    1.7290    0.0000 C   0  0
    3.1230    1.9000    0.0000 C   0  0
    0.1500    1.8020    0.0000 C   0  0
   -0.6570    1.9740    0.0000 O   0  0
    0.7020    2.4150    0.0000 N   0  0
    0.4470    3.2000    0.0000 C   0  0
    0.9320    3.8670    0.0000 C   0  0
    1.7570    3.8670    0.0000 O   0  0
    0.4470    4.5350    0.0000 C   0  0
   -0.3380    4.2800    0.0000 C   0  0
   -1.0520    4.6920    0.0000 C   0  0
   -1.7670    4.2800    0.0000 C   0  0
   -1.7670    3.4550    0.0000 C   0  0
   -1.0520    3.0420    0.0000 C   0  0
   -0.3380    3.4550    0.0000 C   0  0
   -0.4440   -0.9930    0.0000 C   0  0
   -1.2510   -0.8220    0.0000 O   0  0
   -1.8030   -1.4350    0.0000 C   0  0
   -2.6100   -1.2630    0.0000 C   0  0
   -2.8650   -0.4790    0.0000 C   0  0
   -3.6720   -0.3070    0.0000 C   0  0
   -4.2240   -0.9200    0.0000 C   0  0
   -3.9690   -1.7050    0.0000 C   0  0
   -3.1620   -1.8760    0.0000 C   0  0
   -0.1900   -1.7780    0.0000 C   0  0
    0.6180   -1.9500    0.0000 O   0  0
   -0.7420   -2.3910    0.0000 N   0  0
   -0.4870   -3.1760    0.0000 C   0  0
   -0.9720   -3.8430    0.0000 C   0  0
   -1.7960   -3.8430    0.0000 O   0  0
   -0.4870   -4.5110    0.0000 C   0  0
    0.2980   -4.2560    0.0000 C   0  0
    1.0120   -4.6680    0.0000 C   0  0
    1.7270   -4.2560    0.0000 C   0  0
    1.7270   -3.4310    0.0000 C   0  0
    1.0120   -3.0180    0.0000 C   0  0
    0.2980   -3.4310    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 47  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 47  2  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04190

> <Synonyms>
Inhibitor Bea425

> <Origin>
Drug

> <PreferredName>
Inhibitor Bea425

> <Canonical_Smiles>
OC(CC(OCc1ccccc1)C(=O)NC2C(O)Cc3ccccc23)C(OCc4ccccc4)C(=O)NC5C(O)Cc6ccccc56

> <MMDid>
38170

> <Molecular_Formula>
C38H40N2O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.283553

$$$$

  SciTegic01210911002D

 41 41  0  0  1  0            999 V2000
   -3.4400   -6.1340    0.0000 C   0  0
   -2.7260   -5.7220    0.0000 O   0  0
   -2.7260   -4.8970    0.0000 C   0  0
   -3.4400   -4.4840    0.0000 O   0  0
   -2.0110   -4.4840    0.0000 C   0  0
   -2.0110   -3.6600    0.0000 N   0  0
   -1.2970   -3.2470    0.0000 C   0  0
   -0.5820   -3.6600    0.0000 O   0  0
   -1.2970   -2.4220    0.0000 C   0  0
   -0.5820   -2.0100    0.0000 N   0  0
   -0.5820   -1.1840    0.0000 C   0  0
   -1.2970   -0.7720    0.0000 O   0  0
    0.1320   -0.7720    0.0000 C   0  0
    0.1320    0.0530    0.0000 C   0  0
    0.8460    0.4660    0.0000 C   0  0
    1.5610    0.0530    0.0000 O   0  0
    0.8460    1.2900    0.0000 C   0  0
    0.1320    1.7030    0.0000 C   0  0
    0.1320    2.5280    0.0000 C   0  0
    0.8460    2.9400    0.0000 C   0  0
    0.8460    3.7660    0.0000 C   0  0
    0.1320    4.1780    0.0000 C   0  0
   -0.5820    3.7660    0.0000 C   0  0
   -0.5820    2.9400    0.0000 C   0  0
    1.5610    1.7030    0.0000 N   0  0
    1.5610    2.5280    0.0000 C   0  0
    1.1480    3.2420    0.0000 O   0  0
    2.2760    2.9400    0.0000 C   0  0
    2.9900    2.5280    0.0000 C   0  0
    2.2760    3.7660    0.0000 N   0  0
    2.9900    4.1780    0.0000 C   0  0
    3.7040    3.7660    0.0000 O   0  0
    2.9900    5.0030    0.0000 C   0  0
    2.2760    5.4160    0.0000 C   0  0
    3.7040    5.4160    0.0000 N   0  0
   -2.0110   -2.0100    0.0000 C   0  0
   -2.0110   -1.1840    0.0000 C   0  0
   -2.7260   -2.4220    0.0000 C   0  0
   -1.2970   -4.8970    0.0000 C   0  0
   -0.5820   -4.4840    0.0000 C   0  0
   -1.2970   -5.7220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 39  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 36  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 25  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 36 38  1  0
 39 40  1  0
 39 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04191

> <Synonyms>
Skf 107457

> <Origin>
Drug

> <PreferredName>
Skf 107457

> <Canonical_Smiles>
COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)C(C)C)C(C)C

> <MMDid>
38171

> <Molecular_Formula>
C29H47N5O7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.34755

$$$$

  SciTegic01210911002D

 43 45  0  0  1  0            999 V2000
   -0.6980   -4.1440    0.0000 C   0  0
    0.0170   -4.5570    0.0000 C   0  0
    0.0170   -5.3820    0.0000 O   0  0
    0.7310   -4.1440    0.0000 N   0  0
    0.7310   -3.3190    0.0000 C   0  0
    1.4460   -2.9070    0.0000 C   0  0
    2.1600   -3.3190    0.0000 O   0  0
    1.4460   -2.0820    0.0000 O   0  0
    0.7310   -1.6690    0.0000 C   0  0
    0.7310   -0.8440    0.0000 C   0  0
    1.4460   -0.4320    0.0000 O   0  0
    0.0170   -2.0820    0.0000 C   0  0
   -0.6980   -1.6690    0.0000 O   0  0
   -0.6980   -0.8440    0.0000 C   0  0
    0.0170   -0.4320    0.0000 O   0  0
    0.0170    0.3930    0.0000 C   0  0
    0.7310    0.8060    0.0000 C   0  0
    1.4460    0.3930    0.0000 O   0  0
   -0.6980    0.8060    0.0000 C   0  0
   -0.6980    1.6310    0.0000 O   0  0
    0.0170    2.0430    0.0000 C   0  0
    0.7310    1.6310    0.0000 O   0  0
    1.4460    2.0430    0.0000 C   0  0
    2.1600    1.6310    0.0000 C   0  0
    2.1600    0.8060    0.0000 O   0  0
    1.4460    2.8680    0.0000 C   0  0
    2.1600    3.2810    0.0000 O   0  0
    0.7310    3.2810    0.0000 C   0  0
    0.7310    4.1060    0.0000 O   0  0
    0.0170    2.8680    0.0000 C   0  0
   -0.6980    3.2810    0.0000 N   0  0
   -0.6980    4.1060    0.0000 C   0  0
    0.0170    4.5180    0.0000 C   0  0
   -1.4120    4.5180    0.0000 O   0  0
   -1.4120    0.3930    0.0000 C   0  0
   -2.1270    0.8060    0.0000 O   0  0
   -1.4120   -0.4320    0.0000 C   0  0
   -2.1270   -0.8440    0.0000 N   0  0
   -2.8410   -0.4320    0.0000 C   0  0
   -2.8410    0.3930    0.0000 C   0  0
   -3.5560   -0.8440    0.0000 O   0  0
    0.0170   -2.9070    0.0000 C   0  0
   -0.6980   -3.3190    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 42  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 42  1  0
 13 14  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
 19 20  1  0
 19 35  1  0
 20 21  1  0
 21 22  1  0
 21 30  1  0
 22 23  1  0
 23 24  1  0
 23 26  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04194

> <Synonyms>
Chitotriose

> <Origin>
Drug

> <PreferredName>
Chitotriose

> <Canonical_Smiles>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O

> <MMDid>
38172

> <Molecular_Formula>
C24H41N3O16

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.248687

$$$$

  SciTegic01210911002D

 17 17  0  0  1  0            999 V2000
    0.0940   -1.0360    0.0000 C   0  0
   -0.1500   -0.2480    0.0000 C   0  0
    0.5650    0.1650    0.0000 O   0  0
    0.5650    0.9900    0.0000 C   0  0
    1.2790    1.4020    0.0000 C   0  0
    1.9940    0.9900    0.0000 O   0  0
   -0.1500    1.4020    0.0000 C   0  0
   -0.1500    2.2280    0.0000 O   0  0
   -0.8640    0.9900    0.0000 C   0  0
   -1.5780    1.4020    0.0000 O   0  0
   -0.8640    0.1650    0.0000 C   0  0
   -1.5780   -0.2480    0.0000 O   0  0
   -0.3930   -1.0360    0.0000 O   0  0
    0.1670   -1.6410    0.0000 P   0  0
    0.7720   -1.0800    0.0000 O   0  0
   -0.4380   -2.2020    0.0000 O   0  0
    0.7280   -2.2460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04195

> <Synonyms>
Heptulose-2-Phosphate

> <Origin>
Drug

> <PreferredName>
Heptulose-2-Phosphate

> <Canonical_Smiles>
CC1(OP(=O)(O)O)OC(CO)C(O)C(O)C1O

> <MMDid>
38173

> <Molecular_Formula>
C7H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.045372

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    6.0840    1.7500    0.0000 O   0  0
    2.6200   -2.2500    0.0000 N   0  3
    4.3520    0.7500    0.0000 N   0  0
    5.2180    2.2500    0.0000 N   0  0
    3.4860    2.2500    0.0000 N   0  0
    3.4860   -0.7500    0.0000 C   0  0
    2.6200   -1.2500    0.0000 C   0  0
    3.4860    0.2500    0.0000 C   0  0
    4.3520    1.7500    0.0000 C   0  0
  1  4  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4  9  1  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04197

> <Synonyms>
Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine

> <Origin>
Drug

> <PreferredName>
Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine

> <Canonical_Smiles>
N\C(=N/CCC[NH3+])\NO

> <MMDid>
38174

> <Molecular_Formula>
C4H13N4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
133.109485

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 O   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 C   0  0
    0.7240    1.0700    0.0000 N   0  0
    0.2390    1.7380    0.0000 N   0  0
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 O   0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  2  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04198

> <Synonyms>
Formycin B

> <Origin>
Drug

> <PreferredName>
Formycin B

> <Canonical_Smiles>
OCC1OC(C(O)C1O)c2n[nH]c3C(=O)NC=Nc23

> <MMDid>
38175

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210911002D

 17 16  0  0  1  0            999 V2000
    3.4030   -0.4050    0.0000 P   0  0
    7.7330    0.0950    0.0000 O   0  0
    4.2690    0.0950    0.0000 O   0  0
    6.0010    1.0950    0.0000 O   0  0
    8.5990   -1.4050    0.0000 O   0  0
    2.5370   -0.9050    0.0000 O   0  0
    2.9030    0.4610    0.0000 O   0  0
    3.9030   -1.2710    0.0000 O   0  0
   10.3310   -0.4050    0.0000 C   0  0
   11.1970    0.0950    0.0000 C   0  0
    9.4650    0.0950    0.0000 C   0  0
   12.0630   -0.4050    0.0000 C   0  0
    6.0010    0.0950    0.0000 C   0  0  1  0  0  0
    6.8670   -0.4050    0.0000 C   0  0
    5.1350   -0.4050    0.0000 C   0  0
    8.5990   -0.4050    0.0000 C   0  0
   12.9290    0.0950    0.0000 C   0  0
  1  3  1  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  2 14  1  0
  2 16  1  0
  3 15  1  0
 13  4  1  1
  5 16  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 16  1  0
 12 17  1  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04199

> <Synonyms>
1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate

> <Origin>
Drug

> <PreferredName>
1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate

> <Canonical_Smiles>
CCCCCC(=O)OC[C@H](O)COP(=O)(O)O

> <MMDid>
38176

> <Molecular_Formula>
C9H19O7P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.086842

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
    0.2860   -4.9470    0.0000 N   0  0
    0.2860   -4.1220    0.0000 C   0  0
    1.0010   -3.7100    0.0000 N   0  0
    1.0010   -2.8840    0.0000 C   0  0
    0.2860   -2.4720    0.0000 N   0  0
   -0.4280   -2.8840    0.0000 C   0  0
   -1.2130   -2.6300    0.0000 N   0  0
   -1.6980   -3.2970    0.0000 C   0  0
   -1.2130   -3.9640    0.0000 N   0  0
   -0.4280   -3.7100    0.0000 C   0  0
   -1.4680   -1.8450    0.0000 C   0  0
   -0.9830   -1.1780    0.0000 O   0  0
   -1.4680   -0.5100    0.0000 C   0  0
   -1.2130    0.2740    0.0000 C   0  0
   -0.4060    0.4460    0.0000 O   0  0
   -0.1510    1.2310    0.0000 P   0  0
   -0.9360    1.4860    0.0000 O   0  0
    0.6340    0.9760    0.0000 O   0  5
    0.1040    2.0150    0.0000 O   0  0
    0.9110    2.1870    0.0000 C   0  0
    1.4630    1.5740    0.0000 O   0  0
    1.1660    2.9720    0.0000 C   0  0
    0.6140    3.5850    0.0000 N   0  3
    1.9730    3.1430    0.0000 C   0  0
    2.2280    3.9280    0.0000 C   0  0
    3.0120    4.1820    0.0000 C   0  0
    3.0120    5.0080    0.0000 N   0  0
    2.2280    5.2620    0.0000 C   0  0
    1.7430    4.5950    0.0000 N   0  0
   -2.2520   -0.7650    0.0000 C   0  0
   -2.9200   -0.2800    0.0000 O   0  0
   -2.2520   -1.5900    0.0000 C   0  0
   -2.9200   -2.0750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 13 30  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
M  CHG  2  18  -1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04201

> <Synonyms>
Histidyl-Adenosine Monophosphate

> <Origin>
Drug

> <PreferredName>
Histidyl-Adenosine Monophosphate

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)([O-])OC(=O)C([NH3+])Cc4cnc[nH]4)C(O)C3O

> <MMDid>
38177

> <Molecular_Formula>
C16H21N8O8P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
8

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.121999

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.1190   -2.0620    0.0000 N   0  0
    0.1190   -1.2380    0.0000 C   0  0
    0.8340   -0.8250    0.0000 C   0  0
    0.8340    0.0000    0.0000 C   0  0
    0.1190    0.4120    0.0000 C   0  0
   -0.5950    0.0000    0.0000 C   0  0
   -0.5950   -0.8250    0.0000 C   0  0
   -1.3100   -1.2380    0.0000 Hg  0  0
    0.1190    1.2380    0.0000 S   0  0
   -0.7060    1.2380    0.0000 N   0  0
    0.9440    1.2380    0.0000 O   0  0
    0.1190    2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04203

> <Synonyms>
3-Mercuri-4-Aminobenzenesulfonamide

> <Origin>
Drug

> <PreferredName>
3-Mercuri-4-Aminobenzenesulfonamide

> <Canonical_Smiles>
Nc1ccc(cc1[Hg])S(=O)(=O)N

> <MMDid>
38178

> <Molecular_Formula>
C6H7HgN2O2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.988639

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.1100   -4.9500    0.0000 O   0  0
   -0.7140   -4.9500    0.0000 P   0  0
   -1.5400   -4.9500    0.0000 O   0  0
   -0.7140   -5.7750    0.0000 O   0  0
   -0.7140   -4.1250    0.0000 C   0  0
    0.1100   -4.1250    0.0000 F   0  0
   -1.5400   -4.1250    0.0000 F   0  0
   -0.7140   -3.3000    0.0000 C   0  0
    0.0000   -2.8880    0.0000 C   0  0
    0.0000   -2.0620    0.0000 C   0  0
   -0.7140   -1.6500    0.0000 C   0  0
   -0.7140   -0.8250    0.0000 C   0  0
    0.0000   -0.4120    0.0000 C   0  0
    0.0000    0.4120    0.0000 C   0  0
    0.7140    0.8250    0.0000 C   0  0
    0.7140    1.6500    0.0000 C   0  0
    1.4290    2.0620    0.0000 C   0  0
    1.4290    2.8880    0.0000 C   0  0
    0.7140    3.3000    0.0000 C   0  0
    0.0000    2.8880    0.0000 C   0  0
    0.0000    2.0620    0.0000 C   0  0
    0.7140    4.1250    0.0000 C   0  0
   -0.1100    4.1250    0.0000 F   0  0
    1.5400    4.1250    0.0000 F   0  0
    0.7140    4.9500    0.0000 P   0  0
   -0.1100    4.9500    0.0000 O   0  0
    1.5400    4.9500    0.0000 O   0  0
    0.7140    5.7750    0.0000 O   0  0
   -1.4290   -2.0620    0.0000 C   0  0
   -1.4290   -2.8880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 30  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 29  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04204

> <Synonyms>
[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)C(F)(F)c1ccc(CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)cc1

> <MMDid>
38179

> <Molecular_Formula>
C18H20F4O6P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.0671268

$$$$

  SciTegic01210911002D

 25 26  0  0  1  0            999 V2000
    0.3150   -3.3350    0.0000 C   0  0
   -0.2370   -2.7220    0.0000 C   0  0
    0.0180   -1.9380    0.0000 C   0  0
   -0.5340   -1.3240    0.0000 N   0  0
   -0.2790   -0.5400    0.0000 C   0  0
    0.5060   -0.2850    0.0000 C   0  0
    0.5060    0.5400    0.0000 C   0  0
    1.1730    1.0250    0.0000 O   0  0
    1.9270    0.6890    0.0000 P   0  0
    2.2620    1.4430    0.0000 O   0  0
    1.5910   -0.0640    0.0000 O   0  0
    2.6810    0.3540    0.0000 O   0  0
   -0.2790    0.7950    0.0000 C   0  0
   -0.5340    1.5800    0.0000 C   0  0
    0.0180    2.1930    0.0000 O   0  0
   -0.2370    2.9770    0.0000 P   0  0
   -1.0210    2.7220    0.0000 O   0  0
    0.5480    3.2320    0.0000 O   0  0
   -0.4920    3.7620    0.0000 O   0  0
   -0.7640    0.1280    0.0000 O   0  0
   -1.3410   -1.4960    0.0000 C   0  0
   -1.8930   -0.8830    0.0000 O   0  0
   -1.5960   -2.2810    0.0000 N   0  0
   -1.0440   -2.8940    0.0000 C   0  0
   -1.2990   -3.6780    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 24  1  0
  3  4  1  0
  4  5  1  0
  4 21  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 20  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04205

> <Synonyms>
Thymidine-3',5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
Thymidine-3',5'-Diphosphate

> <Canonical_Smiles>
CC1=CN(C2CC(OP(=O)(O)O)C(COP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
38180

> <Molecular_Formula>
C10H16N2O11P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.022937

$$$$

  SciTegic01210911002D

 15 16  0  0  1  0            999 V2000
    1.7060   -0.2040    0.0000 N   0  0
    1.1540   -0.8170    0.0000 C   0  0
    0.3460   -0.6460    0.0000 C   0  0
    0.0920    0.1390    0.0000 C   0  0
    0.5760    0.8060    0.0000 C   0  0
    0.0920    1.4740    0.0000 N   0  0
   -0.6930    1.2190    0.0000 C   0  0
   -1.4080    1.6310    0.0000 N   0  0
   -2.1220    1.2190    0.0000 C   0  0
   -2.1220    0.3940    0.0000 C   0  0
   -1.4080   -0.0190    0.0000 C   0  0
   -0.6930    0.3940    0.0000 C   0  0
    1.4080   -1.6020    0.0000 C   0  0
    0.8560   -2.2150    0.0000 O   0  0
    2.2150   -1.7730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04206

> <Synonyms>
Nz2-Tryptophan

> <Origin>
Drug

> <PreferredName>
Nz2-Tryptophan

> <Canonical_Smiles>
NC(Cc1cnc2[nH]cccc12)C(=O)O

> <MMDid>
38181

> <Molecular_Formula>
C10H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.085127

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.7140   -2.6120    0.0000 C   0  0
    0.0000   -2.2000    0.0000 O   0  0
    0.0000   -1.3750    0.0000 C   0  0
    0.7140   -0.9620    0.0000 C   0  0
    0.7140   -0.1380    0.0000 C   0  0
    0.0000    0.2750    0.0000 C   0  0
    0.0000    1.1000    0.0000 C   0  0
    0.7140    1.5120    0.0000 C   0  0
    0.7140    2.3380    0.0000 C   0  0
    0.0000    2.7500    0.0000 O   0  0
    1.4290    2.7500    0.0000 O   0  0
   -0.7140   -0.1380    0.0000 C   0  0
   -0.7140   -0.9620    0.0000 C   0  0
   -1.4290   -1.3750    0.0000 O   0  0
   -2.1430   -0.9620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 13  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04208

> <Synonyms>
3-(3,4-Dimethoxyphenyl)Propionic Acid

> <Origin>
Drug

> <PreferredName>
3-(3,4-Dimethoxyphenyl)Propionic Acid

> <Canonical_Smiles>
COc1ccc(CCC(=O)O)cc1OC

> <MMDid>
38182

> <Molecular_Formula>
C11H14O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.08921

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    3.2150    3.5060    0.0000 C   0  0
    2.5010    3.9190    0.0000 C   0  0
    2.5010    4.7440    0.0000 C   0  0
    1.7860    5.1560    0.0000 C   0  0
    1.7860    5.9810    0.0000 N   0  0
    1.0720    4.7440    0.0000 C   0  0
    0.3570    5.1560    0.0000 C   0  0
   -0.3570    4.7440    0.0000 C   0  0
   -0.3570    3.9190    0.0000 C   0  0
    0.3570    3.5060    0.0000 C   0  0
    1.0720    3.9190    0.0000 C   0  0
    1.7860    3.5060    0.0000 N   0  3
    1.7860    2.6810    0.0000 C   0  0
    1.0720    2.2690    0.0000 C   0  0
    1.0720    1.4440    0.0000 C   0  0
    0.3570    1.0310    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570   -1.0310    0.0000 C   0  0
   -1.0720   -1.4440    0.0000 C   0  0
   -1.0720   -2.2690    0.0000 C   0  0
   -1.7860   -2.6810    0.0000 C   0  0
   -1.7860   -3.5060    0.0000 N   0  3
   -2.5010   -3.9190    0.0000 C   0  0
   -3.2150   -3.5060    0.0000 C   0  0
   -2.5010   -4.7440    0.0000 C   0  0
   -1.7860   -5.1560    0.0000 C   0  0
   -1.7860   -5.9810    0.0000 N   0  0
   -1.0720   -4.7440    0.0000 C   0  0
   -0.3570   -5.1560    0.0000 C   0  0
    0.3570   -4.7440    0.0000 C   0  0
    0.3570   -3.9190    0.0000 C   0  0
   -0.3570   -3.5060    0.0000 C   0  0
   -1.0720   -3.9190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 34  2  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 34  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  CHG  2  12   1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04209

> <Synonyms>
Dequadin

> <Origin>
Drug

> <PreferredName>
Dequadin

> <Canonical_Smiles>
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34

> <MMDid>
38183

> <Molecular_Formula>
C30H40N4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
456.326394

$$$$

  SciTegic01210911002D

 36 38  0  0  1  0            999 V2000
    4.5980   -4.0950    0.0000 O   0  0
    6.3300   -4.0950    0.0000 O   0  0
    2.8660   -6.0950    0.0000 O   0  0
    4.5980   -7.0950    0.0000 O   0  0
    6.3300   -6.0950    0.0000 O   0  0
    2.8660   -3.0950    0.0000 O   0  0
    3.7320   -1.5950    0.0000 O   0  0
    8.0620   -0.0950    0.0000 O   0  5
    8.9280   -1.5950    0.0000 O   0  0
    2.8660    2.9050    0.0000 N   0  0
    2.8660    4.9050    0.0000 N   0  0
    4.5980   -0.0950    0.0000 N   0  0
    8.0620   -1.0950    0.0000 N   0  3
    3.7320   -5.5950    0.0000 C   0  0  2  0  0  0
    4.5980   -6.0950    0.0000 C   0  0  1  0  0  0
    3.7320   -4.5950    0.0000 C   0  0  1  0  0  0
    5.4640   -5.5950    0.0000 C   0  0  2  0  0  0
    3.7320    3.4050    0.0000 C   0  0
    2.0000    3.4050    0.0000 C   0  0
    3.7320    4.4050    0.0000 C   0  0
    2.0000    4.4050    0.0000 C   0  0
    5.4640   -4.5950    0.0000 C   0  0  2  0  0  0
    2.8660    1.9050    0.0000 C   0  0
    2.8660    5.9050    0.0000 C   0  0
    2.8660   -4.0950    0.0000 C   0  0
    3.7320    1.4050    0.0000 C   0  0
    2.0000    6.4050    0.0000 C   0  0
    3.7320    0.4050    0.0000 C   0  0
    6.3300   -3.0950    0.0000 C   0  0
    2.0000    7.4050    0.0000 C   0  0
    5.4640   -2.5950    0.0000 C   0  0
    5.4640   -1.5950    0.0000 C   0  0
    7.1960   -2.5950    0.0000 C   0  0
    4.5980   -1.0950    0.0000 C   0  0
    7.1960   -1.5950    0.0000 C   0  0
    6.3300   -1.0950    0.0000 C   0  0
  1 16  1  0
  1 22  1  0
 22  2  1  6
  2 29  1  0
 14  3  1  1
 15  4  1  1
 17  5  1  6
  6 25  1  0
  7 34  2  0
  8 13  1  0
  9 13  2  0
 10 18  1  0
 10 19  1  0
 10 23  1  0
 11 20  1  0
 11 21  1  0
 11 24  1  0
 12 28  1  0
 12 34  1  0
 13 35  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 25  1  1
 17 22  1  0
 18 20  1  0
 19 21  1  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 27 30  1  0
 29 31  2  0
 29 33  1  0
 31 32  1  0
 32 34  1  0
 32 36  2  0
 33 35  2  0
 35 36  1  0
M  CHG  2   8  -1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04210

> <Synonyms>
BV1

> <Origin>
Drug

> <PreferredName>
BV1

> <Canonical_Smiles>
CCCN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+](=O)[O-])CC1

> <MMDid>
38184

> <Molecular_Formula>
C23H36N4O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.248231

$$$$

  SciTegic01210911002D

 21 21  0  0  1  0            999 V2000
   -0.4950   -1.0680    0.0000 C   0  0
   -0.0820   -1.7820    0.0000 C   0  0
   -0.0820   -2.6070    0.0000 O   0  0
    0.6320   -1.3700    0.0000 N   0  0
    0.6320   -0.5450    0.0000 C   0  0
    1.3460   -0.1320    0.0000 C   0  0
    2.0610   -0.5450    0.0000 O   0  0
    1.3460    0.6930    0.0000 C   0  0
    2.0610    1.1050    0.0000 F   0  0
    0.6320    1.1050    0.0000 C   0  0
   -0.0820    0.6930    0.0000 O   0  0
   -0.0820   -0.1320    0.0000 C   0  0
   -0.7970   -0.5450    0.0000 C   0  0
   -0.7970   -1.3700    0.0000 O   0  0
   -1.5110   -0.1320    0.0000 C   0  0
   -1.5110    0.6930    0.0000 O   0  0
   -2.2260   -0.5450    0.0000 C   0  0
   -2.9400   -0.1320    0.0000 O   0  0
    0.6320    1.9300    0.0000 C   0  0
   -0.0820    2.3430    0.0000 O   0  0
    1.3460    2.3430    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04211

> <Synonyms>
3-Fluorosialic Acid

> <Origin>
Drug

> <PreferredName>
3-Fluorosialic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)C(F)C(OC1C(O)C(O)CO)C(=O)O

> <MMDid>
38185

> <Molecular_Formula>
C11H18FNO8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.1016472

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.8250    0.7140    0.0000 C   0  0
    0.4120    0.0000    0.0000 C   0  0
    0.8250   -0.7140    0.0000 N   0  3
   -0.4120    0.0000    0.0000 C   0  0
   -0.8250   -0.7140    0.0000 O   0  5
   -0.8250    0.7140    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  2   3   1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04212

> <Synonyms>
2-Iminiopropanoate

> <Origin>
Drug

> <PreferredName>
2-Iminiopropanoate

> <Canonical_Smiles>
CC(=[NH2+])C(=O)[O-]

> <MMDid>
38186

> <Molecular_Formula>
C3H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.032029

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   -0.3380   -1.3680    0.0000 O   0  0
    0.3760   -0.9550    0.0000 C   0  0
    0.3760   -0.1300    0.0000 N   0  0
   -0.3380    0.2820    0.0000 C   0  0
   -0.3380    1.1070    0.0000 C   0  0
   -1.0530    1.5200    0.0000 C   0  0
   -1.0530    2.3450    0.0000 C   0  0
   -0.3380    2.7570    0.0000 C   0  0
   -0.3380    3.5820    0.0000 C   0  0
   -1.0530    3.9950    0.0000 C   0  0
   -1.7670    3.5820    0.0000 C   0  0
   -1.7670    2.7570    0.0000 C   0  0
    1.0900   -1.3680    0.0000 N   0  0
    1.0900   -2.1930    0.0000 C   0  0
    0.3760   -2.6050    0.0000 C   0  0
    0.3760   -3.4300    0.0000 C   0  0
    1.0900   -3.8430    0.0000 C   0  0
    1.8050   -3.4300    0.0000 C   0  0
    1.8050   -2.6050    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04213

> <Synonyms>
N-Cyclohexyl-N'-(Propyl)Phenyl Urea

> <Origin>
Drug

> <PreferredName>
N-Cyclohexyl-N'-(Propyl)Phenyl Urea

> <Canonical_Smiles>
O=C(NCCCc1ccccc1)NC2CCCCC2

> <MMDid>
38187

> <Molecular_Formula>
C16H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.188863

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    2.8630   -1.3600    0.0000 C   0  0
    2.4510   -0.6450    0.0000 C   0  0
    2.8630    0.0700    0.0000 C   0  0
    2.4510    0.7840    0.0000 C   0  0
    2.8630    1.4980    0.0000 Br  0  0
    1.6260    0.7840    0.0000 C   0  0
    1.2130    1.4980    0.0000 O   0  5
    1.2130    0.0700    0.0000 C   0  0
    1.6260   -0.6450    0.0000 C   0  0
    0.3880    0.0700    0.0000 C   0  0
   -0.0970    0.7370    0.0000 N   0  0
   -0.8810    0.4820    0.0000 C   0  0
   -1.5960    0.8940    0.0000 C   0  0
   -2.3100    0.4820    0.0000 C   0  0
   -2.3100   -0.3430    0.0000 C   0  0
   -1.5960   -0.7560    0.0000 C   0  0
   -0.8810   -0.3430    0.0000 C   0  0
   -0.0970   -0.5980    0.0000 C   0  0
   -3.0250   -0.7560    0.0000 C   0  0
   -3.0250   -1.5800    0.0000 N   0  0
   -3.7390   -0.3430    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  9  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 18  2  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   7  -1  21   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04215

> <Synonyms>
CRA_9076

> <Origin>
Drug

> <PreferredName>
CRA_9076

> <Canonical_Smiles>
Cc1cc(Br)c([O-])c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N

> <MMDid>
38188

> <Molecular_Formula>
C16H14BrN3O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.0320246

$$$$

  SciTegic01210911002D

  7  6  0  0  1  0            999 V2000
   -0.2120    1.1040    0.0000 N   0  0
    0.0160    0.3110    0.0000 C   0  0
    0.8170    0.1130    0.0000 C   0  0
    1.6180   -0.0850    0.0000 C   0  0
   -0.5560   -0.2830    0.0000 C   0  0
   -0.3270   -1.0760    0.0000 O   0  0
   -1.3560   -0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  3  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04217

> <Synonyms>
L-2-amino-3-butynoic acid

> <Origin>
Drug

> <PreferredName>
L-2-amino-3-butynoic acid

> <Canonical_Smiles>
NC(C#C)C(=O)O

> <MMDid>
38189

> <Molecular_Formula>
C4H5NO2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.032029

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    1.2340   -2.7290    0.0000 N   0  0
    1.2340   -1.9040    0.0000 C   0  0
    1.9480   -1.4920    0.0000 C   0  0
    1.9480   -0.6660    0.0000 C   0  0
    1.2340   -0.2540    0.0000 N   0  0
    0.5190   -0.6660    0.0000 C   0  0
   -0.2650   -0.4120    0.0000 N   0  0
   -0.7500   -1.0790    0.0000 C   0  0
   -0.2650   -1.7460    0.0000 N   0  0
    0.5190   -1.4920    0.0000 C   0  0
   -0.5200    0.3730    0.0000 C   0  0
   -0.0350    1.0400    0.0000 O   0  0
   -0.5200    1.7080    0.0000 C   0  0
   -0.2650    2.4930    0.0000 C   0  0
    0.5420    2.6640    0.0000 O   0  0
   -1.3050    1.4530    0.0000 C   0  0
   -1.9720    1.9380    0.0000 O   0  0
   -1.3050    0.6280    0.0000 C   0  0
   -1.9720    0.1430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04218

> <Synonyms>
1-Deaza-Adenosine

> <Origin>
Drug

> <PreferredName>
1-Deaza-Adenosine

> <Canonical_Smiles>
Nc1ccnc2c1ncn2C3OC(CO)C(O)C3O

> <MMDid>
38190

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.8250    0.9090    0.0000 O   0  0
    1.2380    0.1950    0.0000 V   0  0
    2.0620    0.1950    0.0000 O   0  0
    0.8250   -0.5200    0.0000 O   0  0
    0.0000   -0.5200    0.0000 V   0  0
    0.0000   -1.3450    0.0000 O   0  0
    0.0000    0.3050    0.0000 O   0  0
   -0.8250   -0.5200    0.0000 O   0  0
   -1.2380    0.1950    0.0000 V   0  0
   -0.8250    0.9090    0.0000 O   0  0
   -2.0620    0.1950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04219

> <Synonyms>
Trivanadate

> <Origin>
Drug

> <PreferredName>
Trivanadate

> <Canonical_Smiles>
O[V](O)O[V](O)(O)O[V](O)O

> <MMDid>
38191

> <Molecular_Formula>
H6O8V3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
3

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.8477584

$$$$

  SciTegic01210911002D

 67 72  0  0  1  0            999 V2000
    2.4820    3.4080    0.0000 C   0  0
    2.4400    2.5600    0.0000 O   0  0
    1.6350    2.2400    0.0000 C   0  0
    1.0840    2.8780    0.0000 C   0  0
    0.4810    3.4440    0.0000 C   0  0
   -0.0770    2.8000    0.0000 O   0  0
   -0.6240    2.1530    0.0000 C   0  0
   -0.0720    1.4710    0.0000 C   0  0
   -1.1580    2.8590    0.0000 O   0  0
   -1.9780    2.6850    0.0000 C   0  0
   -1.9780    1.8370    0.0000 C   0  0
   -2.8040    1.6840    0.0000 C   0  0
   -3.5090    2.2140    0.0000 C   0  0
   -3.3340    3.0760    0.0000 C   0  0
   -2.5090    3.3580    0.0000 C   0  0
   -2.2590    4.1760    0.0000 C   0  0
   -3.9260    3.6860    0.0000 O   0  0
   -4.3660    1.9670    0.0000 C   0  0
   -4.4800    1.0880    0.0000 C   0  0
   -4.7600    0.2640    0.0000 N   0  0
   -3.3790   -0.6250    0.0000 C   0  0
   -5.5050   -0.5970    0.0000 O   0  0
   -3.3120   -1.4470    0.0000 C   0  0
   -3.9900   -1.9170    0.0000 C   0  0
   -4.7360   -1.5640    0.0000 C   0  0
   -1.5780   -2.3610    0.0000 C   0  0
   -0.7520   -2.4500    0.0000 C   0  0
   -0.8170   -3.2890    0.0000 C   0  0
    0.0250   -2.1710    0.0000 C   0  0
    0.3360   -2.9580    0.0000 O   0  0
    0.7260   -1.7320    0.0000 C   0  0
    1.2340   -2.4180    0.0000 C   0  0
    1.2140   -1.0470    0.0000 C   0  0
    1.8390   -1.6460    0.0000 O   0  0
    1.2910   -0.1670    0.0000 C   0  0
    2.0330   -0.4760    0.0000 C   0  0
    1.8860    0.5040    0.0000 C   0  0
    2.7850    0.3670    0.0000 O   0  0
    3.1910   -0.4270    0.0000 C   0  0
    3.1070   -1.2740    0.0000 O   0  0
    4.0570   -0.3890    0.0000 C   0  0
    4.2000   -1.2770    0.0000 O   0  0
    5.0690   -1.2170    0.0000 C   0  0
    5.4860   -0.4740    0.0000 O   0  0
    5.2740   -2.0760    0.0000 C   0  0
    6.1500   -2.0960    0.0000 C   0  0
    6.5180   -2.8710    0.0000 C   0  0
    7.3620   -3.0080    0.0000 N   0  0
    7.6850   -3.7840    0.0000 C   0  0
    7.8190   -2.2840    0.0000 C   0  0
    7.5600   -1.4780    0.0000 C   0  0
    6.7170   -1.4500    0.0000 C   0  0
    1.8680    1.3930    0.0000 C   0  0
    2.7130    1.4970    0.0000 C   0  0
   -2.5660   -1.8000    0.0000 C   0  0
   -3.7360    0.6280    0.0000 C   0  0
   -2.8780    0.8120    0.0000 C   0  0
   -2.2870    0.1690    0.0000 O   0  0
   -3.9360   -0.2390    0.0000 N   0  0
   -4.9410   -0.5350    0.0000 C   0  0
   -5.1460   -1.4700    0.0000 C   0  0
   -4.5490   -2.2090    0.0000 O   0  0
   -3.6800   -1.8540    0.0000 C   0  0
   -3.2870   -0.9020    0.0000 C   0  0
   -5.0270    2.5240    0.0000 O   0  0
   -1.2000    1.5400    0.0000 C   0  0
   -1.1340    0.6980    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 53  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 66  1  0
  9 10  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 11 66  1  0
 12 13  1  0
 12 57  1  0
 13 14  1  0
 13 18  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 18 19  2  0
 18 65  1  0
 19 20  1  0
 19 56  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 55  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 53  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 52  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 53 54  1  0
 56 57  2  0
 56 59  1  0
 57 58  1  0
 59 60  1  0
 59 64  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 66 67  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04220

> <Synonyms>
Rifamycin Cgp 4832

> <Origin>
Drug

> <PreferredName>
Rifamycin Cgp 4832

> <Canonical_Smiles>
COC1\C=C/OC2(C)OC3=C(C4C(C(=C3C)O)C(=C(NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)COC(=O)CC5=CN(C)C=CC5)C1C)\C)C(=C4O)N6CCOCC6)O)C2=O

> <MMDid>
38192

> <Molecular_Formula>
C49H65N3O15

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.441572

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    6.1880    2.0190    0.0000 C   0  0
    5.7750    1.3050    0.0000 C   0  0
    4.9500    1.3050    0.0000 C   0  0
    4.5380    0.5900    0.0000 C   0  0
    3.7120    0.5900    0.0000 C   0  0
    3.3000   -0.1240    0.0000 C   0  0
    2.4750   -0.1240    0.0000 C   0  0
    2.0620   -0.8390    0.0000 C   0  0
    1.2380   -0.8390    0.0000 C   0  0
    0.8250   -1.5530    0.0000 C   0  0
    0.0000   -1.5530    0.0000 N   0  3
    0.0000   -2.3780    0.0000 C   0  0
    0.0000   -0.7280    0.0000 C   0  0
   -0.8250   -1.5530    0.0000 C   0  0
   -1.2380   -0.8390    0.0000 C   0  0
   -2.0620   -0.8390    0.0000 C   0  0
   -2.4750   -0.1240    0.0000 C   0  0
   -3.3000   -0.1240    0.0000 C   0  0
   -3.7120    0.5900    0.0000 C   0  0
   -4.5380    0.5900    0.0000 C   0  0
   -4.9500    1.3050    0.0000 C   0  0
   -5.7750    1.3050    0.0000 C   0  0
   -6.1880    2.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04221

> <Synonyms>
Didecyl-Dimethyl-Ammonium

> <Origin>
Drug

> <PreferredName>
Didecyl-Dimethyl-Ammonium

> <Canonical_Smiles>
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC

> <MMDid>
38193

> <Molecular_Formula>
C22H48N

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
326.379223

$$$$

  SciTegic01210911002D

 23 23  0  0  1  0            999 V2000
   -2.6720   -4.3040    0.0000 C   0  0
   -1.9570   -3.8920    0.0000 S   0  0
   -1.9570   -3.0670    0.0000 C   0  0
   -1.2430   -2.6540    0.0000 S   0  0
   -0.5280   -3.0670    0.0000 O   0  0
   -1.2430   -1.8290    0.0000 C   0  0
   -0.5280   -1.4170    0.0000 C   0  0
    0.1860   -1.8290    0.0000 C   0  0
    0.1860   -2.6540    0.0000 O   0  0
   -0.5280   -0.5920    0.0000 N   0  0
    0.1860   -0.1790    0.0000 C   0  0
    0.9010   -0.5920    0.0000 O   0  0
    0.1860    0.6460    0.0000 C   0  0
    0.9010    1.0580    0.0000 C   0  0
    0.9010    1.8830    0.0000 C   0  0
    1.6150    2.2960    0.0000 C   0  0
    2.3300    1.8830    0.0000 C   0  0
    1.6150    3.1210    0.0000 N   0  0
    0.9010    3.5330    0.0000 C   0  0
    0.9010    4.3580    0.0000 O   0  0
    0.1860    3.1210    0.0000 N   0  0
    0.1860    2.2960    0.0000 C   0  0
   -0.5280    1.8830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 22  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04222

> <Synonyms>
Sparsomycin

> <Origin>
Drug

> <PreferredName>
Sparsomycin

> <Canonical_Smiles>
CSCS(=O)CC(CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O

> <MMDid>
38194

> <Molecular_Formula>
C13H19N3O5S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.076614

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
   -2.0960   -1.1550    0.0000 N   0  0
   -2.0960   -0.3300    0.0000 C   0  0
   -1.3810    0.0820    0.0000 C   0  0
   -0.6670   -0.3300    0.0000 C   0  0
    0.0480    0.0820    0.0000 C   0  0
    0.7620   -0.3300    0.0000 N   0  0
    1.4770    0.0820    0.0000 C   0  0
    1.4770    0.9080    0.0000 N   0  0
    2.1910   -0.3300    0.0000 N   0  0
    2.9060    0.0820    0.0000 N   0  3
    2.9060    0.9080    0.0000 O   0  5
    3.6200   -0.3300    0.0000 O   0  0
   -2.8100    0.0820    0.0000 C   0  0
   -2.8100    0.9080    0.0000 O   0  0
   -3.5250   -0.3300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 15  2  0
M  CHG  2  10   1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04223

> <Synonyms>
Nitroarginine

> <Origin>
Drug

> <PreferredName>
Nitroarginine

> <Canonical_Smiles>
NC(CCCNC(=N)N[N+](=O)[O-])C(=O)O

> <MMDid>
38195

> <Molecular_Formula>
C6H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.096755

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
   -0.7140   -1.2380    0.0000 C   0  0
   -0.7140   -0.4120    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7140   -0.4120    0.0000 C   0  0
    0.7140   -1.2380    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7140    1.2380    0.0000 O   0  0
   -0.7140    1.2380    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  6  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04225

> <Synonyms>
N-Methyldehydrobutyrine

> <Origin>
Drug

> <PreferredName>
N-Methyldehydrobutyrine

> <Canonical_Smiles>
CN\C(=C/C)\C(=O)O

> <MMDid>
38196

> <Molecular_Formula>
C5H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.063329

$$$$

  SciTegic01210911002D

 44 47  0  0  1  0            999 V2000
   -1.0300   -1.1040    0.0000 C   0  0
   -1.0300   -0.2790    0.0000 C   0  0
   -0.3150    0.1340    0.0000 O   0  0
   -0.3150    0.9590    0.0000 C   0  0
    0.3990    1.3710    0.0000 O   0  0
    1.1140    0.9590    0.0000 C   0  0
    1.1140    0.1340    0.0000 C   0  0
    0.3990   -0.2790    0.0000 O   0  0
    1.8280   -0.2790    0.0000 C   0  0
    1.8280   -1.1040    0.0000 O   0  0
    2.5420    0.1340    0.0000 C   0  0
    2.5420    0.9590    0.0000 O   0  0
    1.8280    1.3710    0.0000 C   0  0
    1.8280    2.1960    0.0000 C   0  0
    2.5420    2.6090    0.0000 O   0  0
    3.2570   -0.2790    0.0000 O   0  0
    3.2570   -1.1040    0.0000 C   0  0
    2.5420   -1.5160    0.0000 C   0  0
    2.1300   -0.8020    0.0000 O   0  0
    2.5420   -2.3410    0.0000 C   0  0
    1.8280   -2.7540    0.0000 O   0  0
    3.2570   -2.7540    0.0000 C   0  0
    3.2570   -3.5790    0.0000 O   0  0
    3.9710   -2.3410    0.0000 O   0  0
    3.9710   -1.5160    0.0000 C   0  0
    4.6860   -1.1040    0.0000 C   0  0
    5.4000   -1.5160    0.0000 O   0  0
   -1.0300    1.3710    0.0000 C   0  0
   -1.0300    2.1960    0.0000 O   0  0
   -1.7440    0.9590    0.0000 C   0  0
   -2.4590    1.3710    0.0000 O   0  0
   -1.7440    0.1340    0.0000 C   0  0
   -2.4590   -0.2790    0.0000 N   0  0
   -3.1730    0.1340    0.0000 C   0  0
   -3.1730    0.9590    0.0000 C   0  0
   -3.8880    1.3710    0.0000 C   0  0
   -3.8880    2.1960    0.0000 C   0  0
   -3.1730    2.6090    0.0000 O   0  0
   -4.6020    0.9590    0.0000 C   0  0
   -5.3170    1.3710    0.0000 O   0  0
   -4.6020    0.1340    0.0000 C   0  0
   -5.3170   -0.2790    0.0000 O   0  0
   -3.8880   -0.2790    0.0000 C   0  0
   -3.8880   -1.1040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 32  1  0
  3  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 25  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04226

> <Synonyms>
Dihydro-Acarbose

> <Origin>
Drug

> <PreferredName>
Dihydro-Acarbose

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)C(O)C(O)C1NC4CC(CO)C(O)C(O)C4O

> <MMDid>
38197

> <Molecular_Formula>
C25H45NO18

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.263669

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -0.3920   -1.0120    0.0000 C   0  0
    0.0210   -1.7270    0.0000 C   0  0
    0.0210   -2.5520    0.0000 O   0  0
    0.7350   -1.3140    0.0000 N   0  0
    0.7350   -0.4900    0.0000 C   0  0
    1.4500   -0.0770    0.0000 C   0  0
    2.1640   -0.4900    0.0000 O   0  0
    1.4500    0.7480    0.0000 C   0  0
    0.7350    1.1600    0.0000 C   0  0
    0.0210    0.7480    0.0000 O   0  0
    0.0210   -0.0770    0.0000 C   0  0
   -0.6940   -0.4900    0.0000 C   0  0
   -0.6940   -1.3140    0.0000 O   0  0
   -1.4080   -0.0770    0.0000 C   0  0
   -1.4080    0.7480    0.0000 O   0  0
   -2.1230   -0.4900    0.0000 C   0  0
   -2.8370   -0.0770    0.0000 N   0  0
    0.7350    1.9860    0.0000 C   0  0
    0.0210    2.3980    0.0000 O   0  0
    1.4500    2.3980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04227

> <Synonyms>
9-Amino-2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid

> <Origin>
Drug

> <PreferredName>
9-Amino-2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)C=C(OC1C(O)C(O)CN)C(=O)O

> <MMDid>
38198

> <Molecular_Formula>
C11H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.111403

$$$$

  SciTegic01210911002D

 13 13  0  0  1  0            999 V2000
   -0.8790   -1.3960    0.0000 N   0  0
   -0.1650   -0.9840    0.0000 C   0  0
    0.5500   -1.3960    0.0000 C   0  0
    1.2640   -0.9840    0.0000 O   0  0
    0.5500   -2.2210    0.0000 O   0  0
   -0.1650   -0.1590    0.0000 C   0  0
    0.5500    0.2540    0.0000 C   0  0
    0.5500    1.0790    0.0000 C   0  0
    1.2640    1.4910    0.0000 O   0  0
   -0.1650    1.4910    0.0000 C   0  0
   -0.8790    1.0790    0.0000 C   0  0
   -1.5940    1.4910    0.0000 O   0  0
   -0.8790    0.2540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04228

> <Synonyms>
(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid

> <Origin>
Drug

> <PreferredName>
(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid

> <Canonical_Smiles>
NC(C(=O)O)c1cc(O)cc(O)c1

> <MMDid>
38199

> <Molecular_Formula>
C8H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.053159

$$$$

  SciTegic01210911002D

 33 32  0  0  0  0            999 V2000
   -1.3430    1.3100    0.0000 O   0  0
   -0.6280    1.6930    0.0000 C   0  0
   -0.6280    2.5180    0.0000 O   0  0
    0.0870    1.2800    0.0000 C   0  0
    0.0870    0.4550    0.0000 N   0  0
   -0.6280    0.0420    0.0000 C   0  0
   -1.3420    0.4260    0.0000 C   0  0
   -2.0570    0.0420    0.0000 N   0  0
   -2.0440   -0.7800    0.0000 C   0  0
   -2.5750   -1.3080    0.0000 C   0  0
   -3.2740   -0.9180    0.0000 O   0  0
   -2.7670   -2.0330    0.0000 O   0  0
   -2.7710    0.4550    0.0000 C   0  0
   -3.4800    0.1020    0.0000 C   0  0
   -3.7740   -0.6660    0.0000 O   0  0
   -4.2010    0.4550    0.0000 N   0  0
   -4.9150    0.0420    0.0000 C   0  0
   -5.6290    0.4550    0.0000 C   0  0
   -6.3440    0.0420    0.0000 S   0  0
    0.8010    0.0420    0.0000 C   0  0
    1.5160    0.4550    0.0000 C   0  0
    2.2300    0.0420    0.0000 N   0  0
    2.2170   -0.7800    0.0000 C   0  0
    2.7480   -1.3080    0.0000 C   0  0
    3.4470   -0.9180    0.0000 O   0  0
    2.9400   -2.0330    0.0000 O   0  0
    2.9440    0.4550    0.0000 C   0  0
    3.6530    0.1020    0.0000 C   0  0
    3.9470   -0.6660    0.0000 O   0  0
    4.3740    0.4550    0.0000 N   0  0
    5.0880    0.0420    0.0000 C   0  0
    5.8020    0.4550    0.0000 C   0  0
    6.5170    0.0420    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04229

> <Synonyms>
7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane

> <Origin>
Drug

> <PreferredName>
7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)O)CC(=O)NCCS)CCN(CC(=O)O)CC(=O)NCCS

> <MMDid>
38200

> <Molecular_Formula>
C18H33N5O8S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.177057

$$$$

  SciTegic01210911002D

 51 53  0  0  1  0            999 V2000
    2.8860   -1.5530    0.0000 C   0  0
    2.0650   -1.4660    0.0000 C   0  0
    1.2450   -1.3800    0.0000 C   0  0
    2.1510   -0.6460    0.0000 C   0  0
    2.9050   -0.3100    0.0000 O   0  0
    2.9910    0.5100    0.0000 P   0  0
    3.8120    0.4240    0.0000 O   0  0
    2.1710    0.5960    0.0000 O   0  0
    3.0780    1.3300    0.0000 O   0  0
    2.4100    1.8150    0.0000 P   0  0
    2.8950    2.4830    0.0000 O   0  0
    1.9250    1.1480    0.0000 O   0  0
    1.7430    2.3000    0.0000 O   0  0
    0.9890    1.9650    0.0000 C   0  0
    0.3220    2.4500    0.0000 C   0  0
    0.3220    3.2750    0.0000 O   0  0
   -0.4630    3.5300    0.0000 C   0  0
   -0.9480    2.8620    0.0000 C   0  0
   -1.7730    2.8620    0.0000 O   0  0
   -0.4630    2.1950    0.0000 C   0  0
   -0.7180    1.4100    0.0000 O   0  0
   -1.5250    1.2390    0.0000 P   0  0
   -1.3540    0.4320    0.0000 O   0  0
   -1.6970    2.0460    0.0000 O   0  0
   -2.3320    1.0670    0.0000 O   0  0
   -0.7180    4.3140    0.0000 N   0  0
   -0.2330    4.9820    0.0000 C   0  0
   -0.7180    5.6490    0.0000 N   0  0
   -1.5030    5.3940    0.0000 C   0  0
   -2.2170    5.8070    0.0000 C   0  0
   -2.2170    6.6320    0.0000 N   0  0
   -2.9320    5.3940    0.0000 N   0  0
   -2.9320    4.5690    0.0000 C   0  0
   -2.2170    4.1570    0.0000 N   0  0
   -1.5030    4.5690    0.0000 C   0  0
    1.9790   -2.2870    0.0000 C   0  0
    2.6460   -2.7720    0.0000 O   0  0
    1.2250   -2.6220    0.0000 C   0  0
    0.5580   -2.1380    0.0000 O   0  0
    1.1390   -3.4430    0.0000 N   0  0
    0.3850   -3.7790    0.0000 C   0  0
    0.2990   -4.5990    0.0000 C   0  0
   -0.4550   -4.9350    0.0000 C   0  0
   -1.1220   -4.4500    0.0000 O   0  0
   -0.5410   -5.7550    0.0000 N   0  0
   -1.2950   -6.0910    0.0000 C   0  0
   -1.3810   -6.9110    0.0000 C   0  0
   -2.1340   -7.2470    0.0000 C   0  0
   -2.2210   -8.0670    0.0000 N   0  3
   -1.5530   -8.5520    0.0000 O   0  5
   -2.9740   -8.4030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 36  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
M  CHG  2  49   1  50  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04230

> <Synonyms>
Nitromethyldethia Coenzyme A

> <Origin>
Drug

> <PreferredName>
Nitromethyldethia Coenzyme A

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCC[N+](=O)[O-]

> <MMDid>
38201

> <Molecular_Formula>
C22H37N8O18P3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.143873

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.8910    0.0920    0.0000 O   0  0
    0.1140   -0.0720    0.0000 Cu  0  3
   -0.0420   -0.8790    0.0000 O   0  0
    0.5810    0.8930    0.0000 N   0  0
    1.4190    1.0440    0.0000 C   0  0
    1.5600    1.8620    0.0000 N   0  0
    0.8470    2.2470    0.0000 C   0  0
    0.2630    1.6720    0.0000 C   0  0
   -0.8720   -0.5440    0.0000 N   0  0
   -1.6830   -0.3250    0.0000 C   0  0
   -2.1940   -0.9900    0.0000 N   0  0
   -1.7160   -1.6330    0.0000 C   0  0
   -0.9140   -1.3820    0.0000 C   0  0
   -0.3800    0.6150    0.0000 N   0  0
   -1.0950    0.2250    0.0000 C   0  0
   -1.7100    0.7590    0.0000 N   0  0
   -1.3750    1.5200    0.0000 C   0  0
   -0.5630    1.4260    0.0000 C   0  0
    0.8670   -0.7850    0.0000 N   0  0
    0.7560   -1.6100    0.0000 C   0  0
    1.4840   -1.9990    0.0000 N   0  0
    2.0630   -1.4390    0.0000 C   0  0
    1.7000   -0.6940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  9  1  0
  2 14  1  0
  2 19  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 13  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 23  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04231

> <Synonyms>
Tetra(Imidazole)Diaquacopper (I)

> <Origin>
Drug

> <PreferredName>
Tetra(Imidazole)Diaquacopper (I)

> <Canonical_Smiles>
O[Cu+](O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4

> <MMDid>
38202

> <Molecular_Formula>
C12H14CuN8O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
8

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
365.0541221

$$$$

  SciTegic01210911002D

 31 33  0  0  1  0            999 V2000
    0.5070   -5.1100    0.0000 C   0  0
   -0.2070   -4.6970    0.0000 O   0  0
   -0.2070   -3.8720    0.0000 C   0  0
    0.5070   -3.4600    0.0000 C   0  0
    0.5070   -2.6350    0.0000 C   0  0
   -0.2070   -2.2220    0.0000 C   0  0
   -0.9220   -2.6350    0.0000 C   0  0
   -0.9220   -3.4600    0.0000 C   0  0
   -0.2070   -1.3970    0.0000 S   0  0
   -1.0320   -1.3970    0.0000 O   0  0
    0.6180   -1.3970    0.0000 O   0  0
   -0.2070   -0.5720    0.0000 N   0  0
    0.5070   -0.1600    0.0000 C   0  0
    0.5070    0.6650    0.0000 C   0  0
   -0.2070    1.0780    0.0000 N   0  0
   -0.9220    0.6650    0.0000 C   0  0
   -0.9220   -0.1600    0.0000 C   0  0
   -1.6360   -0.5720    0.0000 C   0  0
   -1.6360   -1.3970    0.0000 O   0  0
   -2.3510   -0.1600    0.0000 N   0  0
   -3.0650   -0.5720    0.0000 O   0  0
   -0.2070    1.9030    0.0000 C   0  0
   -0.9220    2.3150    0.0000 O   0  0
    0.5070    2.3150    0.0000 O   0  0
    0.5070    3.1400    0.0000 C   0  0
    1.2220    3.5530    0.0000 C   0  0
    1.9360    3.1400    0.0000 C   0  0
    2.6500    3.5530    0.0000 C   0  0
    2.6500    4.3780    0.0000 C   0  0
    1.9360    4.7900    0.0000 C   0  0
    1.2220    4.3780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  9  1  0
  7  8  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 22  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04232

> <Synonyms>
N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide

> <Origin>
Drug

> <PreferredName>
N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide

> <Canonical_Smiles>
COc1ccc(cc1)S(=O)(=O)N2CCN(CC2C(=O)NO)C(=O)OCc3ccccc3

> <MMDid>
38203

> <Molecular_Formula>
C20H23N3O7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.125673

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    7.1450    0.1960    0.0000 C   0  0
    6.4300   -0.2160    0.0000 C   0  0
    5.7160    0.1960    0.0000 C   0  0
    5.0010   -0.2160    0.0000 C   0  0
    4.2870    0.1960    0.0000 C   0  0
    3.5720   -0.2160    0.0000 C   0  0
    2.8580    0.1960    0.0000 C   0  0
    2.1430   -0.2160    0.0000 C   0  0
    1.4290    0.1960    0.0000 O   0  0
    0.7140   -0.2160    0.0000 C   0  0
    0.0000    0.1960    0.0000 C   0  0
   -0.7140   -0.2160    0.0000 O   0  0
   -1.4290    0.1960    0.0000 C   0  0
   -2.1430   -0.2160    0.0000 C   0  0
   -2.8580    0.1960    0.0000 O   0  0
   -3.5720   -0.2160    0.0000 C   0  0
   -4.2870    0.1960    0.0000 C   0  0
   -5.0010   -0.2160    0.0000 O   0  0
   -5.7160    0.1960    0.0000 C   0  0
   -6.4300   -0.2160    0.0000 C   0  0
   -7.1450    0.1960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04233

> <Synonyms>
(Hydroxyethyloxy)Tri(Ethyloxy)Octane

> <Origin>
Drug

> <PreferredName>
(Hydroxyethyloxy)Tri(Ethyloxy)Octane

> <Canonical_Smiles>
CCCCCCCCOCCOCCOCCOCCO

> <MMDid>
38204

> <Molecular_Formula>
C16H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.240625

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
    2.8310   -4.6290    0.0000 C   0  0
    2.1170   -4.2170    0.0000 C   0  0
    2.1170   -3.3920    0.0000 C   0  0
    1.4020   -2.9790    0.0000 C   0  0
    1.4020   -2.1540    0.0000 C   0  0
    0.6880   -1.7420    0.0000 N   0  0
    0.6880   -0.9170    0.0000 C   0  0
    1.4020   -0.5040    0.0000 O   0  0
   -0.0260   -0.5040    0.0000 C   0  0
   -0.7410   -0.9170    0.0000 C   0  0
   -0.7410   -1.7420    0.0000 C   0  0
   -0.0260   -2.1540    0.0000 C   0  0
   -1.4550   -2.1540    0.0000 C   0  0
   -0.0260    0.3210    0.0000 N   0  0
   -0.7410    0.7330    0.0000 C   0  0
   -1.4550    0.3210    0.0000 O   0  0
   -0.7410    1.5580    0.0000 O   0  0
   -1.4550    1.9710    0.0000 C   0  0
   -1.4550    2.7960    0.0000 C   0  0
   -0.7410    3.2080    0.0000 C   0  0
   -0.7410    4.0330    0.0000 C   0  0
   -1.4550    4.4460    0.0000 C   0  0
   -1.4550    5.2710    0.0000 Br  0  0
   -2.1700    4.0330    0.0000 C   0  0
   -2.1700    3.2080    0.0000 C   0  0
    2.1170   -1.7420    0.0000 C   0  0
    2.8310   -2.1540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 25  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04234

> <Synonyms>
N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide

> <Origin>
Drug

> <PreferredName>
N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide

> <Canonical_Smiles>
CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O

> <MMDid>
38205

> <Molecular_Formula>
C20H29BrN2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.1310706

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
    2.2230    0.1830    0.0000 C   0  0
    1.5080   -0.2290    0.0000 C   0  0
    0.7940    0.1830    0.0000 C   0  0
    0.7940    1.0080    0.0000 N   0  0
    0.0790   -0.2290    0.0000 C   0  0
   -0.6350    0.1830    0.0000 C   0  0
   -1.3500   -0.2290    0.0000 C   0  0
   -1.3500   -1.0540    0.0000 O   0  0
   -2.0640    0.1830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04235

> <Synonyms>
4-Amino Hexanoic Acid

> <Origin>
Drug

> <PreferredName>
4-Amino Hexanoic Acid

> <Canonical_Smiles>
CCC(N)CCC(=O)O

> <MMDid>
38206

> <Molecular_Formula>
C6H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.094629

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    1.7670   -0.3620    0.0000 N   0  0
    1.2150   -0.9750    0.0000 C   0  0
    1.4700   -1.7600    0.0000 C   0  0
    2.2760   -1.9320    0.0000 O   0  0
    0.4080   -0.8040    0.0000 C   0  0
    0.1530   -0.0190    0.0000 C   0  0
    0.6380    0.6480    0.0000 C   0  0
    0.1530    1.3160    0.0000 N   0  0
   -0.6320    1.0610    0.0000 C   0  0
   -1.3460    1.4730    0.0000 C   0  0
   -2.0610    1.0610    0.0000 C   0  0
   -2.0610    0.2360    0.0000 C   0  0
   -1.3460   -0.1770    0.0000 C   0  0
   -0.6320    0.2360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04236

> <Synonyms>
2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol

> <Origin>
Drug

> <PreferredName>
2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol

> <Canonical_Smiles>
NC(CO)Cc1c[nH]c2ccccc12

> <MMDid>
38207

> <Molecular_Formula>
C11H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.110613

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
   -0.2460    1.1060    0.0000 N   0  0
    0.0240    0.3260    0.0000 C   0  0
    0.8040    0.5960    0.0000 C   0  0
    1.4280    0.0560    0.0000 C   0  0
    2.2070    0.3260    0.0000 O   0  0
   -0.7550    0.0560    0.0000 C   0  0
   -1.3790    0.5960    0.0000 C   0  0
   -2.1580    0.3260    0.0000 O   0  0
    0.2950   -0.4540    0.0000 C   0  0
   -0.2460   -1.0770    0.0000 C   0  0
    0.0240   -1.8570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04237

> <Synonyms>
Tris(Hydroxyethyl)Aminomethane

> <Origin>
Drug

> <PreferredName>
Tris(Hydroxyethyl)Aminomethane

> <Canonical_Smiles>
NC(CCO)(CCO)CCO

> <MMDid>
38208

> <Molecular_Formula>
C7H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.120844

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   -2.0880   -2.2920    0.0000 N   0  0
   -1.4940   -2.8230    0.0000 C   0  0
   -1.3460   -3.6080    0.0000 N   0  0
   -0.7930   -2.4950    0.0000 C   0  0
   -0.1000   -2.8990    0.0000 C   0  0
    0.6060   -2.4830    0.0000 C   0  0
    0.5520   -1.6460    0.0000 C   0  0
   -0.1130   -1.2240    0.0000 C   0  0
    0.0200   -0.3840    0.0000 C   0  0
    0.6430    0.2030    0.0000 C   0  0
    0.7820    1.0310    0.0000 N   0  0
    0.0940    1.4460    0.0000 S   0  0
   -0.4000    0.7600    0.0000 O   0  0
    0.5620    2.1520    0.0000 O   0  0
   -0.6220    1.8100    0.0000 C   0  0
   -0.5960    2.6310    0.0000 C   0  0
   -1.3020    3.0520    0.0000 C   0  0
   -2.0290    2.6490    0.0000 C   0  0
   -2.7320    3.0610    0.0000 C   0  0
   -3.4490    2.6500    0.0000 C   0  0
   -3.4510    1.8240    0.0000 C   0  0
   -2.7400    1.4090    0.0000 C   0  0
   -2.0290    1.8200    0.0000 C   0  0
   -1.3370    1.4040    0.0000 C   0  0
    1.4790    0.1910    0.0000 C   0  0
    1.8180    0.9230    0.0000 O   0  0
    1.6180   -0.5620    0.0000 N   0  0
    1.1060   -1.1660    0.0000 C   0  0
    1.4240   -1.9740    0.0000 C   0  0
    2.1880   -2.1090    0.0000 C   0  0
    2.7160   -1.4590    0.0000 C   0  0
    2.4040   -0.6790    0.0000 C   0  0
    2.8250    0.0100    0.0000 C   0  0
    3.5610   -0.3650    0.0000 O   0  0
    3.0500    0.8020    0.0000 O   0  0
   -0.8290   -1.6600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 36  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 36  1  0
  9 10  1  0
 10 11  1  0
 10 25  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04238

> <Synonyms>
N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid

> <Origin>
Drug

> <PreferredName>
N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid

> <Canonical_Smiles>
NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4C(=O)O)c1

> <MMDid>
38209

> <Molecular_Formula>
C26H28N4O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.178042

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    2.2730   -1.5000    0.0000 N   0  0
    1.5590   -1.9120    0.0000 C   0  0
    0.8440   -1.5000    0.0000 C   0  0
    0.8440   -0.6750    0.0000 C   0  0
    0.1300   -0.2620    0.0000 C   0  0
    0.1300    0.5620    0.0000 C   0  0
    0.8440    0.9750    0.0000 S   0  0
    0.8440    1.8000    0.0000 C   0  0
    1.5590    2.2120    0.0000 C   0  0
    1.5590    3.0380    0.0000 C   0  0
    0.8440    3.4500    0.0000 C   0  0
    0.1300    3.0380    0.0000 C   0  0
    0.1300    2.2120    0.0000 C   0  0
   -0.5850   -0.6750    0.0000 C   0  0
   -1.2990   -0.2620    0.0000 N   0  0
   -2.0140   -0.6750    0.0000 C   0  0
   -2.7280   -0.2620    0.0000 N   0  0
   -2.0140   -1.5000    0.0000 N   0  0
   -1.2990   -1.9120    0.0000 C   0  0
   -1.2990   -2.7380    0.0000 O   0  0
   -0.5850   -1.5000    0.0000 C   0  0
    0.1300   -1.9120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  2  0
  4  5  2  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 21  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04239

> <Synonyms>
2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One

> <Origin>
Drug

> <PreferredName>
2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One

> <Canonical_Smiles>
NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1

> <MMDid>
38210

> <Molecular_Formula>
C16H16N4OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.104482

$$$$

  SciTegic01210911002D

 31 33  0  0  1  0            999 V2000
    6.0060   -1.9360    0.0000 O   0  0
    7.7840    2.1230    0.0000 O   0  0
    9.5320    2.0880    0.0000 O   0  0
    5.1300    0.5610    0.0000 O   0  0
    4.2740   -1.9420    0.0000 O   0  0
   11.2810    2.1230    0.0000 O   0  0
    2.5380   -0.9490    0.0000 O   0  0
    6.8660   -0.4320    0.0000 C   0  0  2  0  0  0
    7.7720   -0.9460    0.0000 C   0  0
    6.8660    0.6090    0.0000 C   0  0
    6.0020   -0.9360    0.0000 C   0  0  1  0  0  0
    8.6660   -0.4120    0.0000 C   0  0
    8.6660    0.5880    0.0000 C   0  0
    7.7720    1.1230    0.0000 C   0  0
    9.5320   -0.9120    0.0000 C   0  0
    5.1340   -0.4390    0.0000 C   0  0
    9.5320    1.0880    0.0000 C   0  0
   10.3980    0.5880    0.0000 C   0  0
   10.3980   -0.4120    0.0000 C   0  0
    4.2700   -0.9420    0.0000 C   0  0  2  0  0  0
   11.2920    1.1230    0.0000 C   0  0
   12.1980    0.6090    0.0000 C   0  0
   13.0620    1.1120    0.0000 C   0  0  1  0  0  0
   11.2920   -0.9460    0.0000 C   0  0
    3.4020   -0.4460    0.0000 C   0  0  1  0  0  0
   12.1980   -0.4320    0.0000 C   0  0
   13.9300    0.6160    0.0000 C   0  0
    5.1420   -2.4390    0.0000 C   0  0
   13.0590    2.1120    0.0000 C   0  0
    3.3980    0.5540    0.0000 C   0  0
   14.7940    1.1190    0.0000 C   0  0
 11  1  1  6
  1 28  1  0
  2 14  2  0
  3 17  1  0
  4 16  2  0
 20  5  1  1
  6 21  1  0
 25  7  1  6
  8  9  1  1
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 14  1  0
 11 16  1  0
 12 13  1  0
 12 15  2  0
 13 14  1  0
 13 17  2  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 18 21  2  0
 19 24  2  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 22 26  2  0
 23 27  1  0
 23 29  1  6
 24 26  1  0
 25 30  1  0
 27 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04240

> <Synonyms>
1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene

> <Origin>
Drug

> <PreferredName>
1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene

> <Canonical_Smiles>
CC[C@@H](C)c1ccc2cc3C[C@H](CC(=O)c3c(O)c2c1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O

> <MMDid>
38211

> <Molecular_Formula>
C24H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.199155

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.7470   -3.0190    0.0000 C   0  0
    0.7470   -2.1940    0.0000 C   0  0
    1.4610   -1.7810    0.0000 N   0  0
    1.4610   -0.9560    0.0000 C   0  0
    0.7470   -0.5440    0.0000 C   0  0
    0.7470    0.2810    0.0000 C   0  0
    1.4610    0.6940    0.0000 O   0  0
    1.4610    1.5190    0.0000 P   0  0
    0.6360    1.5190    0.0000 O   0  0
    2.2860    1.5190    0.0000 O   0  0
    1.4610    2.3440    0.0000 O   0  0
    0.0320   -0.9560    0.0000 C   0  0
   -0.6820   -0.5440    0.0000 C   0  0
   -0.6820    0.2810    0.0000 N   0  0
   -1.3960    0.6940    0.0000 C   0  0
   -1.8090   -0.0210    0.0000 C   0  0
   -0.9840    1.4080    0.0000 C   0  0
   -2.1110    1.1060    0.0000 C   0  0
   -2.8250    0.6940    0.0000 O   0  0
   -2.1110    1.9310    0.0000 O   0  0
    0.0320   -1.7810    0.0000 C   0  0
   -0.6820   -2.1940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04241

> <Synonyms>
N-Pyridoxyl-2-Methylalanine-5-Phosphate

> <Origin>
Drug

> <PreferredName>
N-Pyridoxyl-2-Methylalanine-5-Phosphate

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNC(C)(C)C(=O)O)c1O

> <MMDid>
38212

> <Molecular_Formula>
C12H19N2O7P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.09299

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
    0.1290   -2.8210    0.0000 C   0  0
   -0.4230   -2.2080    0.0000 C   0  0
   -0.1680   -1.4240    0.0000 C   0  0
   -0.7200   -0.8100    0.0000 N   0  0
   -0.4650   -0.0260    0.0000 C   0  0
    0.3190    0.2290    0.0000 O   0  0
    0.3190    1.0540    0.0000 C   0  0
    0.9870    1.5390    0.0000 C   0  0
    1.7400    1.2040    0.0000 O   0  0
    2.4080    1.6880    0.0000 P   0  0
    1.9230    2.3560    0.0000 O   0  0
    2.8930    1.0210    0.0000 O   0  0
    3.0750    2.1730    0.0000 O   0  0
   -0.4650    1.3090    0.0000 C   0  0
   -0.7200    2.0940    0.0000 O   0  0
   -0.9500    0.6420    0.0000 C   0  0
   -1.7750    0.6420    0.0000 O   0  0
   -1.5270   -0.9820    0.0000 C   0  0
   -2.0790   -0.3690    0.0000 O   0  0
   -1.7820   -1.7670    0.0000 N   0  0
   -1.2300   -2.3800    0.0000 C   0  0
   -1.4850   -3.1640    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04243

> <Synonyms>
5-Methyluridine 5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
5-Methyluridine 5'-Monophosphate

> <Canonical_Smiles>
CC1=CN(C2OC(COP(=O)(O)O)C(O)C2O)C(=O)NC1=O

> <MMDid>
38213

> <Molecular_Formula>
C10H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.05152

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
   -0.3780   -2.7660    0.0000 C   0  0
    0.3360   -2.3540    0.0000 C   0  0
    1.0510   -2.7660    0.0000 C   0  0
    0.3360   -1.5290    0.0000 C   0  0
   -0.3780   -1.1160    0.0000 C   0  0
   -0.3780   -0.2910    0.0000 C   0  0
   -1.0930    0.1210    0.0000 O   0  0
    0.3360    0.1210    0.0000 N   0  0
    0.3360    0.9460    0.0000 C   0  0
    1.0510    1.3590    0.0000 C   0  0
    1.7650    0.9460    0.0000 O   0  0
    1.0510    2.1840    0.0000 C   0  0
    1.7650    2.5960    0.0000 N   0  0
    1.7650    3.4210    0.0000 S   0  0
    2.5900    3.4210    0.0000 O   0  0
    0.9400    3.4210    0.0000 O   0  0
    1.7650    4.2460    0.0000 C   0  0
    2.4800    4.6590    0.0000 C   0  0
    2.4800    5.4840    0.0000 C   0  0
    1.7650    5.8960    0.0000 C   0  0
    1.0510    5.4840    0.0000 C   0  0
    1.0510    4.6590    0.0000 N   0  0
   -1.0930   -1.5290    0.0000 C   0  0
   -1.8070   -1.1160    0.0000 C   0  0
   -2.5220   -1.5290    0.0000 C   0  0
   -2.5220   -2.3540    0.0000 C   0  0
   -1.8070   -2.7660    0.0000 C   0  0
   -1.0930   -2.3540    0.0000 C   0  0
   -1.8070   -3.5910    0.0000 C   0  0
   -2.5220   -4.0040    0.0000 C   0  0
   -2.5220   -4.8290    0.0000 C   0  0
   -1.8070   -5.2410    0.0000 C   0  0
   -1.0930   -4.8290    0.0000 C   0  0
   -1.0930   -4.0040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 23  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04244

> <Synonyms>
1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone

> <Origin>
Drug

> <PreferredName>
1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone

> <Canonical_Smiles>
CC(C)CC(C(=O)NCC(O)CNS(=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3

> <MMDid>
38214

> <Molecular_Formula>
C26H31N3O4S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.203528

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.3570   -2.0620    0.0000 C   0  0
    0.3570   -1.6500    0.0000 C   0  0
    1.0720   -2.0620    0.0000 O   0  0
    0.3570   -0.8250    0.0000 C   0  0
    1.0720   -0.4120    0.0000 N   0  0
   -0.3570   -0.4120    0.0000 C   0  0
   -0.3570    0.4120    0.0000 C   0  0
    0.3570    0.8250    0.0000 C   0  0
    0.3570    1.6500    0.0000 C   0  0
   -0.3570    2.0620    0.0000 C   0  0
   -1.0720    1.6500    0.0000 C   0  0
   -1.0720    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04245

> <Synonyms>
2-Hydroxy-3-Amino-4-Phenyl Butane

> <Origin>
Drug

> <PreferredName>
2-Hydroxy-3-Amino-4-Phenyl Butane

> <Canonical_Smiles>
CC(O)C(N)Cc1ccccc1

> <MMDid>
38215

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    3.8140   -1.2660    0.0000 N   0  0
    3.8140   -0.4410    0.0000 C   0  0
    4.5290   -0.0290    0.0000 N   0  3
    3.1000   -0.0290    0.0000 C   0  0
    3.1000    0.7960    0.0000 C   0  0
    2.3850    1.2090    0.0000 C   0  0
    1.6710    0.7960    0.0000 C   0  0
    0.8860    1.0510    0.0000 N   0  0
    0.4010    0.3840    0.0000 C   0  0
    0.8860   -0.2840    0.0000 N   0  0
    1.6710   -0.0290    0.0000 C   0  0
    2.3850   -0.4410    0.0000 C   0  0
   -0.4240    0.3840    0.0000 C   0  0
   -0.8360    1.0980    0.0000 C   0  0
   -1.6610    1.0980    0.0000 C   0  0
   -2.0740    1.8130    0.0000 C   0  0
   -1.6610    2.5270    0.0000 C   0  0
   -2.0740    3.2420    0.0000 N   0  0
   -2.0740    0.3840    0.0000 C   0  0
   -1.6610   -0.3310    0.0000 C   0  0
   -0.8360   -0.3310    0.0000 C   0  0
   -0.4240   -1.0450    0.0000 O   0  5
   -2.0740   -1.0450    0.0000 C   0  0
   -2.8990   -1.0450    0.0000 C   0  0
   -3.3110   -1.7600    0.0000 C   0  0
   -2.8990   -2.4740    0.0000 C   0  0
   -2.0740   -2.4740    0.0000 C   0  0
   -1.6610   -1.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 21  2  0
 14 15  2  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  CHG  2   3   1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04246

> <Synonyms>
CRA_23653

> <Origin>
Drug

> <PreferredName>
CRA_23653

> <Canonical_Smiles>
NCCc1cc(c([O-])c(c1)c2nc3ccc(cc3[nH]2)C(=[NH2+])N)c4ccccc4

> <MMDid>
38216

> <Molecular_Formula>
C22H21N5O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.17461

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    3.7210    1.5610    0.0000 C   0  0
    3.2030    0.9500    0.0000 C   0  0
    2.0540   -0.5740    0.0000 C   0  0
    1.9260    1.9740    0.0000 C   0  0
    1.1520    1.6870    0.0000 C   0  0
    0.4580    2.1100    0.0000 C   0  0
   -0.2450    1.7680    0.0000 C   0  0
   -0.3280    0.9380    0.0000 N   0  0
   -1.1660    0.8380    0.0000 C   0  0
   -1.4870    0.1100    0.0000 C   0  0
   -1.0500   -0.5650    0.0000 C   0  0
   -0.2480   -0.5150    0.0000 N   0  0
   -0.0150   -1.3440    0.0000 C   0  0
    0.6730   -1.5660    0.0000 C   0  0
    1.2400   -1.0430    0.0000 C   0  0
    1.0030   -0.2380    0.0000 N   0  0
    2.4320    1.5760    0.0000 C   0  0
    1.6560    0.1820    0.0000 C   0  0
    2.6920    0.1860    0.0000 C   0  0
    1.9740   -0.9540    0.0000 C   0  0
    1.8270   -1.8120    0.0000 C   0  0
    2.6430   -1.7380    0.0000 C   0  0
    2.5630    0.7620    0.0000 C   0  0
    1.9230    0.2410    0.0000 C   0  0
    1.1520    0.5340    0.0000 N   0  0
    0.4130    0.2650    0.0000 Zn  0  0
   -0.5800   -1.8610    0.0000 C   0  0
   -0.0180   -2.5360    0.0000 C   0  0
   -1.2690   -1.3940    0.0000 C   0  0
   -1.7140   -2.1050    0.0000 C   0  0
   -1.4010   -2.8600    0.0000 C   0  0
   -2.0430   -3.3600    0.0000 C   0  0
   -2.8150   -3.0830    0.0000 O   0  0
   -1.8750   -4.1630    0.0000 O   0  0
   -1.5600    1.5850    0.0000 C   0  0
   -0.9830    2.1660    0.0000 C   0  0
   -1.1090    3.0080    0.0000 C   0  0
   -2.3860    1.7500    0.0000 C   0  0
   -2.8980    1.1020    0.0000 C   0  0
   -3.7110    1.2340    0.0000 C   0  0
   -4.0070    2.0030    0.0000 O   0  0
   -4.2270    0.5910    0.0000 O   0  0
    2.4280    2.5920    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3 24  1  0
  4  5  2  0
  4 43  1  0
  5  6  1  0
  5 25  1  0
  6  7  2  0
  7  8  1  0
  7 36  1  0
  8  9  1  0
  8 26  1  0
  9 10  2  0
  9 35  1  0
 10 11  1  0
 11 12  1  0
 11 29  2  0
 12 13  1  0
 12 26  1  0
 13 14  1  0
 13 27  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 23  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  2  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04249

> <Synonyms>
Zinc Substituted Heme C

> <Origin>
Drug

> <PreferredName>
Zinc Substituted Heme C

> <Canonical_Smiles>
C\C=C/1\C(=C2C=C3N4C(=Cc5c(CCC(=O)O)c(C)c6C=C7N8C(=C(C)/C/7=C\C)C=C1N2[Zn]48n56)C(=C3C)CCC(=O)O)C

> <MMDid>
38217

> <Molecular_Formula>
C34H34N4O4Zn

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
626.1871526

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    3.1770   -0.0770    0.0000 C   0  0
    2.4110   -0.3830    0.0000 C   0  0
    1.7630    0.1280    0.0000 C   0  0
    0.9970   -0.1790    0.0000 C   0  0
    0.8790   -0.9950    0.0000 O   0  0
    0.3490    0.3320    0.0000 S   0  0
   -0.4170    0.0260    0.0000 C   0  0
   -1.0660    0.5360    0.0000 C   0  0
   -1.8320    0.2300    0.0000 N   0  3
   -1.5260   -0.5360    0.0000 C   0  0
   -2.1380    0.9960    0.0000 C   0  0
   -2.5980   -0.0770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04250

> <Synonyms>
Butyrylthiocholine

> <Origin>
Drug

> <PreferredName>
Butyrylthiocholine

> <Canonical_Smiles>
CCCC(=O)SCC[N+](C)(C)C

> <MMDid>
38218

> <Molecular_Formula>
C9H20NOS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
190.127109

$$$$

  SciTegic01210911002D

  7  6  0  0  1  0            999 V2000
    0.7140    0.7660    0.0000 C   0  0
    0.7140   -0.0590    0.0000 C   0  0
    1.4290   -0.4710    0.0000 C   0  0
    0.0000   -0.4710    0.0000 O   0  0
   -0.7140   -0.0590    0.0000 P   0  0
   -0.7140    0.7660    0.0000 O   0  0
   -1.4290   -0.4710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04251

> <Synonyms>
Monoisopropyl Ester Phosphonic Acid Group

> <Origin>
Drug

> <PreferredName>
Monoisopropyl Ester Phosphonic Acid Group

> <Canonical_Smiles>
CC(C)OP(=O)O

> <MMDid>
38219

> <Molecular_Formula>
C3H9O3P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
124.028932

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
   -1.6840   -1.4290    0.0000 N   0  0
   -0.8590   -1.4290    0.0000 C   0  0
   -0.4460   -2.1430    0.0000 O   0  0
   -0.4460   -0.7140    0.0000 C   0  0
    0.3790   -0.7140    0.0000 C   0  0
    0.7910    0.0000    0.0000 C   0  0
    1.6160    0.0000    0.0000 N   0  0
    2.3310   -0.4120    0.0000 C   0  0
    2.3310    0.4120    0.0000 C   0  0
    0.3790    0.7140    0.0000 C   0  0
   -0.4460    0.7140    0.0000 C   0  0
   -0.8590    0.0000    0.0000 C   0  0
   -1.6840    0.0000    0.0000 N   0  3
   -2.0960   -0.7140    0.0000 O   0  5
   -2.0960    0.7140    0.0000 O   0  0
    0.7910    1.4290    0.0000 N   0  3
    0.3790    2.1430    0.0000 O   0  5
    1.6160    1.4290    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  2  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  2  0
M  CHG  4  13   1  14  -1  16   1  17  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04253

> <Synonyms>
CB1954

> <Origin>
Drug

> <PreferredName>
CB1954

> <Canonical_Smiles>
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]

> <MMDid>
38220

> <Molecular_Formula>
C9H8N4O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.049471

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
   -0.8700   -3.8160    0.0000 C   0  0
   -0.3180   -3.2030    0.0000 C   0  0
   -0.5740   -2.4190    0.0000 C   0  0
   -0.0210   -1.8060    0.0000 C   0  0
   -0.2760   -1.0210    0.0000 N   0  0
    0.2090   -0.3540    0.0000 C   0  0
    1.0340   -0.3540    0.0000 C   0  0
    1.4460    0.3610    0.0000 C   0  0
    2.2710    0.3610    0.0000 C   0  0
    2.6840    1.0750    0.0000 C   0  0
    2.2710    1.7900    0.0000 C   0  0
    2.5260    2.5740    0.0000 O   0  0
    1.8590    3.0590    0.0000 C   0  0
    1.1910    2.5740    0.0000 O   0  0
    1.4460    1.7900    0.0000 C   0  0
    1.0340    1.0750    0.0000 C   0  0
   -0.2760    0.3140    0.0000 N   0  0
   -1.0610    0.0590    0.0000 C   0  0
   -1.7760    0.4720    0.0000 C   0  0
   -1.7760    1.2960    0.0000 N   0  0
   -2.4900    0.0590    0.0000 N   0  0
   -2.4900   -0.7660    0.0000 C   0  0
   -3.2040   -1.1780    0.0000 F   0  0
   -1.7760   -1.1780    0.0000 N   0  0
   -1.0610   -0.7660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 17  2  0
  7  8  1  0
  8  9  1  0
  8 16  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 15  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 25  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04254

> <Synonyms>
8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

> <Canonical_Smiles>
CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14

> <MMDid>
38221

> <Molecular_Formula>
C17H18FN5O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.1444532

$$$$

  SciTegic01210911002D

 46 49  0  0  1  0            999 V2000
   -1.1830   -5.3700    0.0000 C   0  0
   -0.6310   -4.7570    0.0000 N   0  0
   -0.8860   -3.9730    0.0000 C   0  0
   -1.6930   -3.8010    0.0000 O   0  0
   -0.3340   -3.3600    0.0000 C   0  0
   -0.5890   -2.5750    0.0000 N   0  0
   -0.0370   -1.9620    0.0000 C   0  0
    0.7700   -2.1330    0.0000 O   0  0
   -0.2920   -1.1770    0.0000 C   0  0
   -1.0990   -1.0060    0.0000 O   0  0
   -1.6510   -1.6190    0.0000 C   0  0
   -2.4580   -1.4470    0.0000 C   0  0
   -2.7130   -0.6630    0.0000 C   0  0
   -3.5200   -0.4910    0.0000 C   0  0
   -4.0720   -1.1040    0.0000 C   0  0
   -3.8170   -1.8890    0.0000 C   0  0
   -3.0100   -2.0600    0.0000 C   0  0
    0.2600   -0.5640    0.0000 C   0  0
    1.0670   -0.7360    0.0000 O   0  0
    0.0050    0.2210    0.0000 C   0  0
   -0.8020    0.3920    0.0000 O   0  0
    0.5570    0.8340    0.0000 C   0  0
    1.3640    0.6620    0.0000 O   0  0
    1.9160    1.2750    0.0000 C   0  0
    2.7230    1.1040    0.0000 C   0  0
    2.9780    0.3190    0.0000 C   0  0
    3.7850    0.1480    0.0000 C   0  0
    4.3370    0.7610    0.0000 C   0  0
    4.0820    1.5450    0.0000 C   0  0
    3.2750    1.7170    0.0000 C   0  0
    0.3020    1.6180    0.0000 C   0  0
   -0.5050    1.7900    0.0000 O   0  0
    0.8540    2.2310    0.0000 N   0  0
    0.5990    3.0160    0.0000 C   0  0
    1.0840    3.6830    0.0000 C   0  0
    1.9090    3.6830    0.0000 O   0  0
    0.5990    4.3510    0.0000 C   0  0
   -0.1850    4.0960    0.0000 C   0  0
   -0.9000    4.5080    0.0000 C   0  0
   -1.6140    4.0960    0.0000 C   0  0
   -1.6140    3.2710    0.0000 C   0  0
   -0.9000    2.8580    0.0000 C   0  0
   -0.1850    3.2710    0.0000 C   0  0
    0.4730   -3.5310    0.0000 C   0  0
    1.0250   -2.9180    0.0000 C   0  0
    0.7280   -4.3160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 44  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 31  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 44 45  1  0
 44 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04255

> <Synonyms>
Inhibitor Bea388

> <Origin>
Drug

> <PreferredName>
Inhibitor Bea388

> <Canonical_Smiles>
CNC(=O)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC3C(O)Cc4ccccc34)C(C)C

> <MMDid>
38222

> <Molecular_Formula>
C35H43N3O8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
633.305017

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    0.8250   -1.1550    0.0000 C   0  0
    0.0000   -1.1550    0.0000 C   0  0
   -0.8250   -1.1550    0.0000 N   0  0
    0.0000   -1.9800    0.0000 C   0  0
    0.7140   -2.3920    0.0000 O   0  0
   -0.7140   -2.3920    0.0000 O   0  0
    0.0000   -0.3300    0.0000 C   0  0
    0.7140    0.0820    0.0000 C   0  0
    0.7140    0.9080    0.0000 C   0  0
    0.0000    1.3200    0.0000 C   0  0
   -0.7140    0.9080    0.0000 C   0  0
   -0.7140    0.0820    0.0000 C   0  0
    0.0000    2.1450    0.0000 C   0  0
   -0.7140    2.5580    0.0000 O   0  0
    0.7140    2.5580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04256

> <Synonyms>
4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid

> <Origin>
Drug

> <PreferredName>
4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid

> <Canonical_Smiles>
CC(N)(C(=O)O)c1ccc(cc1)C(=O)O

> <MMDid>
38223

> <Molecular_Formula>
C10H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.068809

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    3.8800   -2.5330    0.0000 C   0  0
    3.0950   -2.7880    0.0000 C   0  0
    2.9240   -3.5950    0.0000 C   0  0
    2.7520   -4.4020    0.0000 O   0  0
    3.7300   -3.7660    0.0000 C   0  0
    3.9860   -4.5510    0.0000 C   0  0
    2.1170   -3.4230    0.0000 C   0  0
    1.8620   -2.6380    0.0000 C   0  0
    1.0550   -2.4670    0.0000 C   0  0
    0.8000   -1.6820    0.0000 C   0  0
   -0.0070   -1.5110    0.0000 C   0  0
   -0.5590   -2.1240    0.0000 C   0  0
   -0.2620   -0.7260    0.0000 C   0  0
    0.2230   -0.0590    0.0000 C   0  0
   -0.2620    0.6090    0.0000 C   0  0
   -1.0470    0.3540    0.0000 C   0  0
   -1.7610    0.7660    0.0000 C   0  0
   -2.4760    0.3540    0.0000 C   0  0
   -2.4760   -0.4710    0.0000 C   0  0
   -1.7610   -0.8840    0.0000 C   0  0
   -1.0470   -0.4710    0.0000 C   0  0
   -1.1060   -1.2940    0.0000 C   0  0
   -1.7610    1.5910    0.0000 C   0  0
   -1.0470    2.0040    0.0000 C   0  0
   -1.0470    2.8290    0.0000 C   0  0
   -0.3320    3.2410    0.0000 C   0  0
   -0.3320    4.0660    0.0000 C   0  0
    0.3820    4.4790    0.0000 O   0  0
   -1.0470    4.4790    0.0000 C   0  0
   -1.7610    4.0660    0.0000 C   0  0
   -2.4760    4.4790    0.0000 O   0  0
   -1.7610    3.2410    0.0000 C   0  0
   -2.4760    2.8290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 32  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04258

> <Synonyms>
Seocalcitol

> <Origin>
Drug

> <PreferredName>
Seocalcitol

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C=C\C(C)C1CCC2\C(=C/C=C\3/CC(O)CC(O)C3=C)\CCCC12C

> <MMDid>
38224

> <Molecular_Formula>
C30H46O3

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.344695

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    0.0160   -2.7660    0.0000 C   0  0
   -0.2390   -1.9820    0.0000 N   0  0
    0.2460   -1.3140    0.0000 C   0  0
   -0.2390   -0.6470    0.0000 N   0  0
    0.0160    0.1380    0.0000 C   0  0
    0.8010    0.3930    0.0000 O   0  0
    0.8010    1.2180    0.0000 C   0  0
    1.4680    1.7020    0.0000 C   0  0
    2.2220    1.3670    0.0000 O   0  0
    2.8890    1.8520    0.0000 P   0  0
    2.4040    2.5190    0.0000 O   0  0
    3.3740    1.1840    0.0000 O   0  0
    3.5570    2.3370    0.0000 O   0  0
    0.0160    1.4720    0.0000 C   0  0
   -0.2390    2.2570    0.0000 O   0  0
   -0.4690    0.8050    0.0000 C   0  0
   -1.2940    0.8050    0.0000 O   0  0
   -1.0230   -0.9020    0.0000 C   0  0
   -1.0230   -1.7270    0.0000 C   0  0
   -1.7380   -2.1390    0.0000 C   0  0
   -1.7380   -2.9640    0.0000 O   0  0
   -2.4520   -1.7270    0.0000 N   0  0
   -2.4520   -0.9020    0.0000 C   0  0
   -1.7380   -0.4890    0.0000 N   0  0
   -3.1670   -0.4890    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  2  0
 18 24  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04259

> <Synonyms>
7n-Methyl-8-Hydroguanosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
7n-Methyl-8-Hydroguanosine-5'-Monophosphate

> <Canonical_Smiles>
CN1CN(C2OC(COP(=O)(O)O)C(O)C2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
38225

> <Molecular_Formula>
C11H18N5O8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.089302

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    2.2590   -1.1140    0.0000 N   0  0
    1.5450   -1.5270    0.0000 C   0  0
    0.8300   -1.1140    0.0000 N   0  0
    0.1160   -1.5270    0.0000 C   0  0
   -0.6690   -1.2720    0.0000 N   0  0
   -0.9240   -0.4870    0.0000 C   0  0
   -0.3720    0.1260    0.0000 C   0  0
   -0.6270    0.9110    0.0000 C   0  0
   -0.0750    1.5240    0.0000 C   0  0
   -0.3300    2.3080    0.0000 C   0  0
   -1.1140    2.0530    0.0000 F   0  0
    0.4550    2.5630    0.0000 F   0  0
   -0.5850    3.0930    0.0000 P   0  0
   -1.3690    2.8380    0.0000 O   0  0
    0.2000    3.3480    0.0000 O   0  0
   -0.8400    3.8780    0.0000 O   0  0
   -1.1540   -1.9390    0.0000 C   0  0
   -0.6690   -2.6060    0.0000 N   0  0
    0.1160   -2.3520    0.0000 C   0  0
    0.8300   -2.7640    0.0000 C   0  0
    0.8300   -3.5890    0.0000 O   0  0
    1.5450   -2.3520    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 22  1  0
  3  4  1  0
  4  5  1  0
  4 19  2  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04260

> <Synonyms>
9-(5,5-Difluoro-5-Phosphonopentyl)Guanine

> <Origin>
Drug

> <PreferredName>
9-(5,5-Difluoro-5-Phosphonopentyl)Guanine

> <Canonical_Smiles>
NC1=Nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)C(=O)N1

> <MMDid>
38226

> <Molecular_Formula>
C10H14F2N5O4P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.0751484

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    1.6670   -3.7120    0.0000 O   0  0
    0.9530   -3.3000    0.0000 C   0  0
    0.9530   -2.4750    0.0000 C   0  0
    1.6670   -2.0620    0.0000 O   0  0
    0.2380   -2.0620    0.0000 C   0  0
   -0.4760   -2.4750    0.0000 O   0  0
    0.2380   -1.2380    0.0000 C   0  0
    0.9530   -0.8250    0.0000 O   0  0
   -0.4760   -0.8250    0.0000 C   0  0
   -0.4760    0.0000    0.0000 N   0  0
    0.2380    0.4120    0.0000 C   0  0
    0.2380    1.2380    0.0000 C   0  0
    0.9530    1.6500    0.0000 C   0  0
    1.6670    1.2380    0.0000 C   0  0
    2.3820    1.6500    0.0000 C   0  0
    2.3820    2.4750    0.0000 O   0  0
    3.0960    1.2380    0.0000 O   0  0
   -0.4760    1.6500    0.0000 N   0  0
   -1.1910    1.2380    0.0000 C   0  0
   -1.9050    1.6500    0.0000 C   0  0
   -1.9050    2.4750    0.0000 O   0  0
   -2.6200    1.2380    0.0000 N   0  0
   -2.6200    0.4120    0.0000 C   0  0
   -3.3340    0.0000    0.0000 O   0  0
   -1.9050    0.0000    0.0000 N   0  0
   -1.1910    0.4120    0.0000 C   0  0
    0.9530    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 26  1  0
 11 12  2  0
 11 27  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 19 20  1  0
 19 26  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04262

> <Synonyms>
3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid

> <Origin>
Drug

> <PreferredName>
3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid

> <Canonical_Smiles>
OCC(O)C(O)C(O)CN1C(=C(CCC(=O)O)N=C2C(=O)NC(=O)N=C12)O

> <MMDid>
38227

> <Molecular_Formula>
C14H18N4O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.107381

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
   -3.6760   -1.8210    0.0000 C   0  0
   -2.9620   -1.4080    0.0000 N   0  0
   -2.9620   -0.5830    0.0000 C   0  0
   -2.2470   -0.1710    0.0000 C   0  0
   -1.5330   -0.5830    0.0000 O   0  0
   -2.2470    0.6540    0.0000 C   0  0
   -2.9620    1.0670    0.0000 O   0  0
   -3.6760    0.6540    0.0000 C   0  0
   -3.6760   -0.1710    0.0000 C   0  0
   -4.2370   -0.7760    0.0000 C   0  0
   -4.4800   -0.3540    0.0000 O   0  0
   -1.5330    1.0670    0.0000 O   0  0
   -0.8180    0.6540    0.0000 C   0  0
   -0.8180   -0.1710    0.0000 C   0  0
   -1.6430   -0.1710    0.0000 N   0  0
   -0.1040   -0.5830    0.0000 C   0  0
    0.6110   -0.1710    0.0000 C   0  0
    1.3250   -0.5830    0.0000 N   0  0
    0.6110    0.6540    0.0000 C   0  0
    1.3250    1.0670    0.0000 O   0  0
    2.0400    0.6540    0.0000 C   0  0
    2.0400   -0.1710    0.0000 O   0  0
    2.7540   -0.5830    0.0000 C   0  0
    2.7540   -1.4080    0.0000 C   0  0
    3.4690   -1.8210    0.0000 C   0  0
    2.0400   -1.8210    0.0000 O   0  0
    3.4690   -0.1710    0.0000 C   0  0
    4.1830   -0.5830    0.0000 O   0  0
    3.4690    0.6540    0.0000 C   0  0
    4.1830    1.0670    0.0000 O   0  0
    2.7540    1.0670    0.0000 C   0  0
    2.7540    1.8920    0.0000 N   0  0
   -0.1040    1.0670    0.0000 C   0  0
   -0.1040    1.8920    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 33  1  0
 20 21  1  0
 21 22  1  0
 21 31  1  0
 22 23  1  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 24 26  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04263

> <Synonyms>
G418

> <Origin>
Drug

> <PreferredName>
G418

> <Canonical_Smiles>
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O

> <MMDid>
38228

> <Molecular_Formula>
C20H40N4O10

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.274446

$$$$

  SciTegic01210911002D

 35 37  0  0  1  0            999 V2000
    4.9810   -3.2060    0.0000 N   0  0
    4.2660   -2.7930    0.0000 C   0  0
    4.2660   -1.9680    0.0000 N   0  0
    3.5520   -1.5560    0.0000 C   0  0
    3.5520   -0.7310    0.0000 O   0  0
    2.8380   -1.9680    0.0000 C   0  0
    2.1230   -1.5560    0.0000 C   0  0
    1.4080   -1.9680    0.0000 C   0  0
    0.6940   -1.5560    0.0000 C   0  0
    0.6940   -0.7310    0.0000 C   0  0
    1.4080   -0.3180    0.0000 C   0  0
    1.4080    0.5070    0.0000 O   0  0
    2.1230   -0.7310    0.0000 O   0  0
   -0.0200   -0.3180    0.0000 C   0  0
   -0.0200    0.5070    0.0000 C   0  0
   -0.7350    0.9190    0.0000 C   0  0
   -1.4490    0.5070    0.0000 C   0  0
   -1.4490   -0.3180    0.0000 C   0  0
   -0.7350   -0.7310    0.0000 C   0  0
   -2.1640    0.9190    0.0000 C   0  0
   -2.8780    0.5070    0.0000 O   0  0
   -2.1640    1.7440    0.0000 N   0  0
   -2.8780    2.1570    0.0000 C   0  0
   -2.8780    2.9820    0.0000 C   0  0
   -3.5930    3.3940    0.0000 C   0  0
   -3.5930    4.2190    0.0000 C   0  0
   -2.8780    4.6320    0.0000 O   0  0
   -4.3070    4.6320    0.0000 O   0  0
   -3.5930    1.7440    0.0000 C   0  0
   -3.5930    0.9190    0.0000 O   0  0
   -4.3070    2.1570    0.0000 O   0  0
    1.4080   -2.7930    0.0000 C   0  0
    2.1230   -3.2060    0.0000 C   0  0
    2.8380   -2.7930    0.0000 C   0  0
    3.5520   -3.2060    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 35  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 34  2  0
  7  8  2  0
  8  9  1  0
  8 32  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 29 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04264

> <Synonyms>
(10r)-10-Formyl-5,8,10-Trideazafolic Acid

> <Origin>
Drug

> <PreferredName>
(10r)-10-Formyl-5,8,10-Trideazafolic Acid

> <Canonical_Smiles>
Nc1nc(O)c2cc(CC(C(=O)O)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)ccc2n1

> <MMDid>
38229

> <Molecular_Formula>
C23H22N4O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.143766

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
    3.0170   -3.9720    0.0000 O   0  0
    3.0170   -3.1470    0.0000 C   0  0
    2.3020   -2.7350    0.0000 C   0  0
    1.5880   -3.1470    0.0000 O   0  0
    2.3020   -1.9100    0.0000 C   0  0
    3.0170   -1.4970    0.0000 O   0  0
    1.5880   -1.4970    0.0000 C   0  0
    0.8730   -1.9100    0.0000 O   0  0
    1.5880   -0.6720    0.0000 C   0  0
    0.8730   -0.2600    0.0000 N   0  0
    0.8730    0.5650    0.0000 C   0  0
    1.5880    0.9780    0.0000 N   0  0
    1.5880    1.8030    0.0000 C   0  0
    2.3020    2.2150    0.0000 O   0  0
    0.8730    2.2150    0.0000 N   0  0
    0.1590    1.8030    0.0000 C   0  0
   -0.5560    2.2150    0.0000 O   0  0
    0.1590    0.9780    0.0000 C   0  0
   -0.5560    0.5650    0.0000 C   0  0
   -1.2700    0.9780    0.0000 C   0  0
   -1.9850    0.5650    0.0000 C   0  0
   -2.6990    0.9780    0.0000 C   0  0
   -3.4140    0.5650    0.0000 C   0  0
   -4.1280    0.9780    0.0000 P   0  0
   -4.5410    0.2630    0.0000 O   0  0
   -3.7160    1.6920    0.0000 O   0  0
   -4.8420    1.3900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 18  2  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04266

> <Synonyms>
5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid

> <Origin>
Drug

> <PreferredName>
5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid

> <Canonical_Smiles>
OCC(O)C(O)C(O)CNc1nc(O)nc(O)c1CCCCCP(=O)(O)O

> <MMDid>
38230

> <Molecular_Formula>
C14H26N3O9P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.140669

$$$$

  SciTegic01210911002D

 55 59  0  0  1  0            999 V2000
    2.6580    2.4720    0.0000 C   0  0
    2.6580    3.2970    0.0000 C   0  0
    3.3720    3.7090    0.0000 O   0  0
    1.9430    3.7090    0.0000 N   0  0
    1.2290    3.2970    0.0000 C   0  0
    0.5140    3.7090    0.0000 C   0  0
    0.5140    4.5340    0.0000 O   0  0
   -0.2000    3.2970    0.0000 C   0  0
   -0.9150    3.7090    0.0000 O   0  0
   -0.2000    2.4720    0.0000 C   0  0
   -0.9150    2.0590    0.0000 C   0  0
   -1.6290    2.4720    0.0000 O   0  0
    0.5140    2.0590    0.0000 O   0  0
    1.2290    2.4720    0.0000 C   0  0
    1.9430    2.0590    0.0000 O   0  0
    1.9430    1.2340    0.0000 C   0  0
    1.2290    0.8220    0.0000 C   0  0
    0.5140    1.2340    0.0000 O   0  0
    1.2290   -0.0030    0.0000 C   0  0
    0.5140   -0.4160    0.0000 N   0  0
   -0.2000   -0.0030    0.0000 C   0  0
   -0.2000    0.8220    0.0000 C   0  0
   -0.9150   -0.4160    0.0000 O   0  0
    1.9430   -0.4160    0.0000 C   0  0
    2.6580   -0.0030    0.0000 O   0  0
    2.6580    0.8220    0.0000 C   0  0
    3.3720    1.2340    0.0000 C   0  0
    4.0860    0.8220    0.0000 O   0  0
    1.9430   -1.2410    0.0000 O   0  0
    1.2290   -1.6530    0.0000 C   0  0
    0.5140   -1.2410    0.0000 C   0  0
    0.9270   -0.5260    0.0000 O   0  0
   -0.2000   -1.6530    0.0000 C   0  0
   -0.9150   -1.2410    0.0000 N   0  0
   -0.5020   -0.5260    0.0000 C   0  0
    0.2940   -0.7400    0.0000 C   0  0
    0.2120   -0.9390    0.0000 O   0  0
   -0.2000   -2.4780    0.0000 C   0  0
    0.5140   -2.8910    0.0000 O   0  0
    1.2290   -2.4780    0.0000 C   0  0
    1.9430   -2.8910    0.0000 C   0  0
    1.9430   -3.7160    0.0000 O   0  0
   -0.9150   -2.8910    0.0000 O   0  0
   -1.6290   -2.4780    0.0000 C   0  0
   -1.6290   -1.6530    0.0000 C   0  0
   -2.3440   -1.2410    0.0000 C   0  0
   -3.0580   -1.6530    0.0000 C   0  0
   -3.7730   -1.2410    0.0000 C   0  0
   -4.4870   -1.6530    0.0000 C   0  0
   -4.4870   -2.4780    0.0000 C   0  0
   -5.2020   -2.8910    0.0000 O   0  0
   -3.7730   -2.8910    0.0000 O   0  0
   -3.0580   -2.4780    0.0000 C   0  0
   -2.3440   -2.8910    0.0000 C   0  0
   -3.7730   -0.4160    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 26  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 30 40  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 43 44  1  0
 44 45  1  0
 44 54  2  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 53  2  0
 48 49  2  0
 48 55  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04268

> <Synonyms>
Methylumbelliferyl Chitotriose

> <Origin>
Drug

> <PreferredName>
Methylumbelliferyl Chitotriose

> <Canonical_Smiles>
CC(=O)NC1C(O)C(O)C(CO)OC1OC2C(O)C(NC(=O)C)C(OC3C(O)C(NC(=O)C)C(Oc4ccc5C(=CC(=O)Oc5c4)C)OC3CO)OC2CO

> <MMDid>
38231

> <Molecular_Formula>
C34H47N3O18

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.285467

$$$$

  SciTegic01210911002D

 53 56  0  0  1  0            999 V2000
   -3.5080    5.0710    0.0000 N   0  0
   -3.9870    4.3990    0.0000 C   0  0
   -4.8080    4.4760    0.0000 N   0  0
   -3.6470    3.6490    0.0000 N   0  0
   -2.8260    3.5820    0.0000 C   0  0
   -2.5140    2.8230    0.0000 C   0  0
   -1.7010    2.7390    0.0000 C   0  0
   -1.3100    1.9990    0.0000 C   0  0
   -1.9880    1.5350    0.0000 N   0  0
   -2.4940    0.8840    0.0000 C   0  0
   -3.1730    1.3780    0.0000 O   0  0
   -2.7740    0.0960    0.0000 C   0  0
   -3.5870    0.3320    0.0000 C   0  0
   -4.0490   -0.3360    0.0000 C   0  0
   -3.5640   -0.9800    0.0000 C   0  0
   -2.7740   -0.7180    0.0000 N   0  0
   -2.4510   -1.5080    0.0000 C   0  0
   -3.2050   -1.8000    0.0000 O   0  0
   -1.9390   -2.1600    0.0000 C   0  0
   -1.2380   -2.5980    0.0000 C   0  0
   -0.4360   -2.7860    0.0000 N   0  0
    0.3800   -2.7060    0.0000 C   0  0
    0.5960   -3.4990    0.0000 O   0  0
    1.1280   -2.3640    0.0000 C   0  0
    1.7210   -1.7960    0.0000 C   0  0
    2.1070   -1.0760    0.0000 C   0  0
    2.8920   -1.3230    0.0000 C   0  0
    3.0660   -2.1360    0.0000 C   0  0
    2.4610   -2.7010    0.0000 C   0  0
    2.6380   -3.4990    0.0000 C   0  0
    3.4260   -3.7470    0.0000 C   0  0
    3.5810   -4.5550    0.0000 O   0  0
    4.0330   -3.1920    0.0000 C   0  0
    3.8560   -2.3870    0.0000 C   0  0
    2.2340   -0.2730    0.0000 N   0  0
    2.0490    0.5280    0.0000 C   0  0
    2.6720    0.8960    0.0000 O   0  0
    1.6780    1.2980    0.0000 C   0  0
    2.3780    1.8120    0.0000 C   0  0
    3.1890    1.4780    0.0000 C   0  0
    3.3730    0.6580    0.0000 C   0  0
    4.1490    0.4120    0.0000 C   0  0
    4.7740    0.9690    0.0000 C   0  0
    4.6030    1.7560    0.0000 C   0  0
    3.8200    2.0200    0.0000 C   0  0
    1.0590    1.8370    0.0000 N   0  0
    0.3030    2.1580    0.0000 C   0  0
    0.5970    2.9460    0.0000 O   0  0
   -0.5170    2.2120    0.0000 C   0  0
   -0.5950    3.0430    0.0000 O   0  0
   -2.4690   -2.8000    0.0000 N   0  0
   -3.2950   -2.7550    0.0000 C   0  0
   -3.9120   -3.2900    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 49  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 51  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 35  1  0
 27 28  1  0
 28 29  1  0
 28 34  2  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 46  1  0
 39 40  1  0
 40 41  1  0
 40 45  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 51 52  1  0
 52 53  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04269

> <Synonyms>
Cyclotheonamide A

> <Origin>
Drug

> <PreferredName>
Cyclotheonamide A

> <Canonical_Smiles>
NC(=N)NCCCC1NC(=O)C2CCCN2C(=O)C(CNC(=O)\C=C/C(Cc3ccc(O)cc3)NC(=O)C(Cc4ccccc4)NC(=O)C1=O)NC=O

> <MMDid>
38232

> <Molecular_Formula>
C36H45N9O8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.339111

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
   -3.0570    1.1510    0.0000 C   0  0
   -2.8020    1.9360    0.0000 C   0  0
   -1.9950    2.1080    0.0000 O   0  0
   -1.7400    2.8920    0.0000 C   0  0
   -0.9330    3.0640    0.0000 C   0  0
   -0.3810    2.4500    0.0000 C   0  0
   -0.6360    1.6660    0.0000 C   0  0
   -0.0840    1.0530    0.0000 C   0  0
    0.7230    1.2240    0.0000 C   0  0
    1.2750    0.6110    0.0000 O   0  0
    1.0200   -0.1730    0.0000 C   0  0
    1.5720   -0.7860    0.0000 C   0  0
    1.3180   -1.5710    0.0000 N   0  0
    0.5330   -1.8260    0.0000 C   0  0
   -0.1820   -1.4140    0.0000 C   0  0
   -0.8960   -1.8260    0.0000 C   0  0
   -0.8960   -2.6510    0.0000 C   0  0
   -0.1820   -3.0640    0.0000 C   0  0
    0.5330   -2.6510    0.0000 C   0  0
    1.3180   -2.9060    0.0000 C   0  0
    1.6530   -3.6600    0.0000 C   0  0
    2.4740   -3.7460    0.0000 C   0  0
    2.9580   -3.0780    0.0000 C   0  0
    2.6230   -2.3250    0.0000 C   0  0
    1.8020   -2.2380    0.0000 C   0  0
    0.9780    2.0090    0.0000 C   0  0
    0.4260    2.6220    0.0000 C   0  0
   -2.2920    3.5050    0.0000 C   0  0
   -2.0370    4.2900    0.0000 O   0  0
   -3.0990    3.3340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  1  0
  6 27  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 26  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 25  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04270

> <Synonyms>
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid

> <Origin>
Drug

> <PreferredName>
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid

> <Canonical_Smiles>
CCOC(Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(=O)O

> <MMDid>
38233

> <Molecular_Formula>
C25H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.178359

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
   -2.4760    0.2570    0.0000 C   0  0
   -1.8070   -0.2250    0.0000 C   0  0
   -1.0540    0.1130    0.0000 O   0  0
   -0.3850   -0.3690    0.0000 C   0  0
   -0.4680   -1.1900    0.0000 O   0  0
    0.3670   -0.0310    0.0000 C   0  0
    1.0830   -0.4400    0.0000 C   0  0
    1.1730   -1.2610    0.0000 C   0  0
    1.6940    0.1140    0.0000 N   0  0
    1.3560    0.8660    0.0000 N   0  0
    0.5360    0.7770    0.0000 C   0  0
   -0.0190    1.3880    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04271

> <Synonyms>
3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)c1c(C)n[nH]c1C

> <MMDid>
38234

> <Molecular_Formula>
C8H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.089878

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    2.0550   -0.6350    0.0000 Cl  0  0
    1.3410   -0.2220    0.0000 C   0  0
    1.3410    0.6030    0.0000 C   0  0
    0.6260    1.0150    0.0000 C   0  0
   -0.0880    0.6030    0.0000 C   0  0
   -0.7330    1.1170    0.0000 C   0  0
   -1.5380    0.9340    0.0000 C   0  0
   -1.8960    0.1900    0.0000 C   0  0
   -1.5380   -0.5530    0.0000 N   0  0
   -0.7330   -0.7360    0.0000 C   0  0
   -0.0880   -0.2220    0.0000 C   0  0
    0.6260   -0.6350    0.0000 C   0  0
    0.6260   -1.4600    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 11  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04273

> <Synonyms>
8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine

> <Origin>
Drug

> <PreferredName>
8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine

> <Canonical_Smiles>
Clc1ccc2CCCNCc2c1Cl

> <MMDid>
38235

> <Molecular_Formula>
C10H11Cl2N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.02685442

$$$$

  SciTegic01210911002D

 25 24  0  0  1  0            999 V2000
   -1.7250    0.9550    0.0000 C   0  0
   -1.1200    1.3220    0.0000 C   0  0
   -1.3500    2.1010    0.0000 C   0  0
   -0.5320    0.7770    0.0000 C   0  0
   -0.5480   -0.0120    0.0000 C   0  0
   -1.2260   -0.4570    0.0000 N   0  0
   -1.9780   -0.1250    0.0000 C   0  0
   -2.3910    0.5920    0.0000 O   0  0
   -2.6930   -0.5210    0.0000 C   0  0
   -2.6430   -1.3280    0.0000 O   0  0
   -3.4050   -0.1170    0.0000 C   0  0
   -4.1020   -0.5570    0.0000 C   0  0
   -4.0710   -1.3820    0.0000 O   0  0
   -4.8320   -0.1730    0.0000 O   0  0
    0.1810   -0.3920    0.0000 C   0  0
    0.2130   -1.2170    0.0000 O   0  0
    0.8790    0.0470    0.0000 N   0  0
    1.6090   -0.3380    0.0000 C   0  0
    2.3070    0.1020    0.0000 C   0  0
    3.0370   -0.2830    0.0000 C   0  0
    3.7350    0.1570    0.0000 C   0  0
    4.4650   -0.2280    0.0000 N   0  0
    5.1630    0.2120    0.0000 C   0  0
    5.1310    1.0360    0.0000 N   0  0
    5.8930   -0.1730    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  CHG  1  25   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04276

> <Synonyms>
N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine

> <Origin>
Drug

> <PreferredName>
N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(O)CC(=O)O)C(=O)NCCCCNC(=[NH2+])N

> <MMDid>
38236

> <Molecular_Formula>
C15H30N5O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
360.225244

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
    0.2650   -2.3530    0.0000 C   0  0
    0.9790   -1.9400    0.0000 C   0  0
    0.9790   -1.1150    0.0000 N   0  0
    0.2650   -0.7030    0.0000 C   0  0
   -0.4500   -1.1150    0.0000 O   0  0
    0.2650    0.1220    0.0000 C   0  0
   -0.4500    0.5350    0.0000 N   0  0
   -0.4500    1.3600    0.0000 C   0  0
    0.2650    1.7720    0.0000 O   0  0
   -1.1640    1.7720    0.0000 C   0  0
   -1.8790    1.3600    0.0000 N   0  0
   -2.5930    1.7720    0.0000 C   0  0
   -2.5930    2.5970    0.0000 N   0  0
   -3.3080    1.3600    0.0000 N   0  0
   -1.1640    2.5970    0.0000 C   0  0
   -0.4500    3.0100    0.0000 C   0  0
   -0.4500    3.8350    0.0000 C   0  0
   -1.1640    4.2470    0.0000 C   0  0
   -1.8790    3.8350    0.0000 C   0  0
   -1.8790    3.0100    0.0000 C   0  0
    1.6940   -2.3530    0.0000 C   0  0
    2.4080   -1.9400    0.0000 O   0  0
    1.6940   -3.1780    0.0000 N   0  0
    2.4080   -3.5900    0.0000 C   0  0
    2.4080   -4.4150    0.0000 C   0  0
    3.1220   -4.8280    0.0000 C   0  0
    3.1220   -5.6530    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2 21  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04278

> <Synonyms>
2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide

> <Origin>
Drug

> <PreferredName>
2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide

> <Canonical_Smiles>
CC(NC(=O)CNC(=O)C(NC(=N)N)C1CCCCC1)C(=O)NCCCS

> <MMDid>
38237

> <Molecular_Formula>
C17H32N6O3S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.22566

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
   -0.4330   -2.1930    0.0000 O   0  0
   -0.1780   -1.4080    0.0000 C   0  0
    0.6060   -1.1540    0.0000 C   0  0
    0.6060   -0.3280    0.0000 C   0  0
   -0.1780   -0.0740    0.0000 O   0  0
   -0.6630   -0.7410    0.0000 C   0  0
   -1.4880   -0.7410    0.0000 C   0  0
   -1.9010   -0.0260    0.0000 O   0  0
   -2.7260   -0.0260    0.0000 P   0  0
   -2.7260   -0.8520    0.0000 O   0  0
   -2.7260    0.7980    0.0000 O   0  0
   -3.5510   -0.0260    0.0000 O   0  0
    1.2740    0.1560    0.0000 N   0  0
    2.0270   -0.1790    0.0000 C   0  0
    2.6950    0.3060    0.0000 C   0  0
    2.6090    1.1260    0.0000 C   0  0
    3.2760    1.6110    0.0000 O   0  0
    1.8550    1.4620    0.0000 N   0  0
    1.1880    0.9770    0.0000 C   0  0
    0.4340    1.3120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04280

> <Synonyms>
((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate

> <Origin>
Drug

> <PreferredName>
((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate

> <Canonical_Smiles>
OC1NC(=O)N(C=C1)C2CC(O)C(COP(=O)(O)O)O2

> <MMDid>
38238

> <Molecular_Formula>
C9H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.056605

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   -1.4840   -2.6020    0.0000 O   0  0
   -1.4840   -1.7770    0.0000 C   0  0
   -0.7690   -1.3640    0.0000 C   0  0
   -0.0550   -1.7770    0.0000 O   0  0
   -0.7690   -0.5390    0.0000 C   0  0
   -0.0550   -0.1270    0.0000 C   0  0
    0.6600   -0.5390    0.0000 C   0  0
    1.3740   -0.1270    0.0000 C   0  0
    1.3740    0.6980    0.0000 C   0  0
    0.6600    1.1110    0.0000 C   0  0
   -0.0550    0.6980    0.0000 C   0  0
    2.0880    1.1110    0.0000 C   0  0
    2.8030    0.6980    0.0000 C   0  0
    3.5170    1.1110    0.0000 C   0  0
    3.5170    1.9360    0.0000 C   0  0
    4.2320    2.3480    0.0000 Cl  0  0
    2.8030    2.3480    0.0000 C   0  0
    2.0880    1.9360    0.0000 C   0  0
   -1.4840   -0.1270    0.0000 C   0  0
   -1.4840    0.6980    0.0000 O   0  0
   -2.1980   -0.5390    0.0000 C   0  0
   -2.9130   -0.1270    0.0000 C   0  0
   -3.6270   -0.5390    0.0000 C   0  0
   -3.6270   -1.3640    0.0000 C   0  0
   -2.9130   -1.7770    0.0000 C   0  0
   -2.1980   -1.3640    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 26  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5 19  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04281

> <Synonyms>
2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone

> <Origin>
Drug

> <PreferredName>
2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone

> <Canonical_Smiles>
OC1=C(O)c2ccccc2C(=O)C1=C3CCC(CC3)c4ccc(Cl)cc4

> <MMDid>
38239

> <Molecular_Formula>
C22H19ClO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.10227271

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    0.3230   -1.5750    0.0000 O   0  0
    0.3230   -0.7500    0.0000 C   0  0
    1.0380   -0.3380    0.0000 N   0  0
    1.0380    0.4880    0.0000 C   0  0
    1.7520    0.9000    0.0000 Br  0  0
    0.3230    0.9000    0.0000 N   0  0
   -0.3910    0.4880    0.0000 C   0  0
   -1.1760    0.7420    0.0000 N   0  0
   -1.6610    0.0750    0.0000 C   0  0
   -1.1760   -0.5920    0.0000 N   0  0
   -0.3910   -0.3380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04283

> <Synonyms>
2-Bromo-6-Hydroxy-Purine

> <Origin>
Drug

> <PreferredName>
2-Bromo-6-Hydroxy-Purine

> <Canonical_Smiles>
Oc1nc(Br)nc2nc[nH]c12

> <MMDid>
38240

> <Molecular_Formula>
C5H3BrN4O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.9490236

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
   -0.0390   -1.2740    0.0000 C   0  0
    0.2570   -0.5040    0.0000 N   0  3
   -0.4220   -0.9720    0.0000 C   0  0
    1.0820   -0.5360    0.0000 C   0  0
    1.3670    0.2380    0.0000 C   0  0
    0.7190    0.7480    0.0000 C   0  0
    0.0330    0.2900    0.0000 C   0  0
   -0.7410    0.5750    0.0000 C   0  0
   -1.3750    0.0470    0.0000 O   0  0
   -0.8810    1.3880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04284

> <Synonyms>
Proline Betaine

> <Origin>
Drug

> <PreferredName>
Proline Betaine

> <Canonical_Smiles>
C[N+]1(C)CCCC1C(=O)O

> <MMDid>
38241

> <Molecular_Formula>
C7H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
144.103003

$$$$

  SciTegic01210911002D

 42 47  0  0  1  0            999 V2000
    4.3660   -0.9570    0.0000 O   0  0
    3.8140   -1.5700    0.0000 P   0  0
    3.2620   -2.1830    0.0000 O   0  0
    4.4270   -2.1220    0.0000 O   0  0
    3.2010   -1.0180    0.0000 C   0  0
    3.7530   -0.4050    0.0000 F   0  0
    2.6490   -1.6310    0.0000 F   0  0
    2.5880   -0.4660    0.0000 C   0  0
    2.7600    0.3410    0.0000 C   0  0
    2.1470    0.8930    0.0000 C   0  0
    1.3620    0.6380    0.0000 C   0  0
    0.7490    1.1900    0.0000 C   0  0
   -0.0360    0.9360    0.0000 C   0  0
    0.2190    0.1510    0.0000 C   0  0
   -0.3330   -0.4620    0.0000 C   0  0
   -0.0780   -1.2470    0.0000 C   0  0
   -0.6300   -1.8600    0.0000 C   0  0
   -1.4370   -1.6880    0.0000 C   0  0
   -1.9890   -2.3020    0.0000 C   0  0
   -1.7340   -3.0860    0.0000 C   0  0
   -0.9270   -3.2580    0.0000 C   0  0
   -0.3750   -2.6440    0.0000 C   0  0
   -0.2910    1.7200    0.0000 N   0  0
    0.1940    2.3880    0.0000 N   0  0
   -0.2910    3.0550    0.0000 N   0  0
   -1.0750    2.8000    0.0000 C   0  0
   -1.7900    3.2130    0.0000 C   0  0
   -2.5040    2.8000    0.0000 C   0  0
   -2.5040    1.9750    0.0000 C   0  0
   -1.7900    1.5630    0.0000 C   0  0
   -1.0750    1.9750    0.0000 C   0  0
   -0.8200    0.6810    0.0000 C   0  0
   -1.4880    1.1660    0.0000 S   0  0
   -2.1550    0.6810    0.0000 C   0  0
   -2.9620    0.8520    0.0000 C   0  0
   -3.5140    0.2390    0.0000 C   0  0
   -3.2590   -0.5460    0.0000 C   0  0
   -2.4520   -0.7170    0.0000 C   0  0
   -1.9000   -0.1040    0.0000 C   0  0
   -1.0750   -0.1040    0.0000 N   0  0
    1.1900   -0.1680    0.0000 C   0  0
    1.8040   -0.7210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 42  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 41  2  0
 12 13  1  0
 13 14  1  0
 13 23  1  0
 13 32  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 31  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 33  1  0
 32 40  2  0
 33 34  1  0
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04285

> <Synonyms>
{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid

> <Origin>
Drug

> <PreferredName>
{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid

> <Canonical_Smiles>
OP(=O)(O)C(F)(F)c1ccc(CC(C\C=C\c2ccccc2)(c3nc4ccccc4s3)n5nnc6ccccc56)cc1

> <MMDid>
38242

> <Molecular_Formula>
C31H25F2N4O3PS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.1353054

$$$$

  SciTegic01210911002D

 36 38  0  0  1  0            999 V2000
    1.2900    1.2720    0.0000 O   0  0
    0.5760    1.6840    0.0000 C   0  0
    0.5760    2.5090    0.0000 O   0  0
   -0.1390    1.2720    0.0000 C   0  0
   -0.1390    0.4470    0.0000 C   0  0
   -0.8530    0.0340    0.0000 C   0  0
   -1.5680    0.4470    0.0000 C   0  0
   -1.5680    1.2720    0.0000 C   0  0
   -0.8530    1.6840    0.0000 C   0  0
   -0.8530    2.5090    0.0000 C   0  0
   -1.5680    2.9220    0.0000 C   0  0
   -1.5680    3.7470    0.0000 O   0  0
   -0.8530    4.1590    0.0000 C   0  0
   -0.8530    4.9840    0.0000 C   0  0
   -0.1390    5.3970    0.0000 C   0  0
   -0.1390    6.2220    0.0000 C   0  0
   -0.8530    6.6340    0.0000 C   0  0
   -1.5680    6.2220    0.0000 C   0  0
   -1.5680    5.3970    0.0000 C   0  0
   -2.2820    2.5090    0.0000 C   0  0
   -2.2820    1.6840    0.0000 C   0  0
   -0.8530   -0.7910    0.0000 N   0  0
   -0.1390   -1.2030    0.0000 C   0  0
    0.5760   -0.7910    0.0000 O   0  0
   -0.1390   -2.0280    0.0000 C   0  0
    0.5760   -2.4410    0.0000 C   0  0
    0.5760   -3.2660    0.0000 C   0  0
    1.2900   -3.6780    0.0000 C   0  0
    1.2900   -4.5030    0.0000 C   0  0
    2.0050   -4.9160    0.0000 C   0  0
    2.0050   -5.7410    0.0000 C   0  0
    1.2900   -6.1530    0.0000 C   0  0
    1.2900   -6.9780    0.0000 C   0  0
    2.0050   -7.3910    0.0000 C   0  0
    2.7190   -6.9780    0.0000 C   0  0
    2.7190   -6.1530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 22  1  0
  7  8  1  0
  8  9  1  0
  8 21  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 20  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04287

> <Synonyms>
(S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid

> <Origin>
Drug

> <PreferredName>
(S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid

> <Canonical_Smiles>
OC(=O)CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3

> <MMDid>
38243

> <Molecular_Formula>
C31H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.272259

$$$$

  SciTegic01210911002D

 30 34  0  0  0  0            999 V2000
    3.8530    0.3120    0.0000 N   0  0
    3.1380   -0.1000    0.0000 C   0  0
    2.4240    0.3120    0.0000 C   0  0
    1.7090   -0.1000    0.0000 C   0  0
    1.7090   -0.9260    0.0000 C   0  0
    2.4240   -1.3380    0.0000 C   0  0
    3.1380   -0.9260    0.0000 C   0  0
    0.9950   -1.3380    0.0000 N   0  0
    0.2800   -0.9260    0.0000 C   0  0
    0.2800   -0.1000    0.0000 N   0  0
   -0.4340    0.3120    0.0000 C   0  0
   -0.4340    1.1370    0.0000 N   0  0
    0.2800    1.5500    0.0000 C   0  0
    0.2800    2.3740    0.0000 C   0  0
    0.9950    2.7870    0.0000 C   0  0
    0.9950    3.6120    0.0000 C   0  0
    0.2800    4.0240    0.0000 C   0  0
   -0.4340    3.6120    0.0000 C   0  0
   -0.4340    2.7870    0.0000 C   0  0
   -1.1490   -0.1000    0.0000 C   0  0
   -1.9330    0.1540    0.0000 N   0  0
   -2.4180   -0.5130    0.0000 C   0  0
   -1.9330   -1.1800    0.0000 N   0  0
   -2.1880   -1.9650    0.0000 C   0  0
   -2.9730   -2.2200    0.0000 C   0  0
   -2.9730   -3.0450    0.0000 C   0  0
   -2.1880   -3.3000    0.0000 C   0  0
   -1.7030   -2.6320    0.0000 C   0  0
   -1.1490   -0.9260    0.0000 C   0  0
   -0.4340   -1.3380    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
  9 30  2  0
 10 11  2  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 29  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04288

> <Synonyms>
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine

> <Origin>
Drug

> <PreferredName>
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine

> <Canonical_Smiles>
NC1CCC(CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2

> <MMDid>
38244

> <Molecular_Formula>
C23H31N7

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.264093

$$$$

  SciTegic01210911002D

 30 35  0  0  0  0            999 V2000
    1.9490    1.8380    0.0000 O   0  0
    1.1420    1.6670    0.0000 C   0  0
    0.8870    0.8820    0.0000 N   0  0
    0.0800    0.7100    0.0000 C   0  0
   -0.1750   -0.0740    0.0000 C   0  0
    0.3770   -0.6870    0.0000 N   0  0
    1.1840   -0.5160    0.0000 C   0  0
    1.4390    0.2690    0.0000 C   0  0
    0.1220   -1.4720    0.0000 C   0  0
   -0.6620   -1.7270    0.0000 C   0  0
   -1.3770   -1.3140    0.0000 C   0  0
   -2.0920   -1.7270    0.0000 C   0  0
   -2.0920   -2.5520    0.0000 C   0  0
   -1.3770   -2.9640    0.0000 C   0  0
   -0.6620   -2.5520    0.0000 C   0  0
    0.1220   -2.8070    0.0000 C   0  0
    0.4580   -3.5600    0.0000 C   0  0
    1.2780   -3.6470    0.0000 C   0  0
    1.7630   -2.9790    0.0000 C   0  0
    1.4280   -2.2260    0.0000 C   0  0
    0.6070   -2.1390    0.0000 C   0  0
    0.5900    2.2800    0.0000 C   0  0
    0.8450    3.0640    0.0000 C   0  0
    0.2930    3.6780    0.0000 C   0  0
   -0.5140    3.5060    0.0000 C   0  0
   -1.1820    3.9910    0.0000 N   0  0
   -1.8490    3.5060    0.0000 C   0  0
   -1.5940    2.7210    0.0000 C   0  0
   -0.7690    2.7210    0.0000 C   0  0
   -0.2170    2.1080    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  9 10  1  0
  9 21  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 22 30  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 29  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04289

> <Synonyms>
Genz-10850

> <Origin>
Drug

> <PreferredName>
Genz-10850

> <Canonical_Smiles>
O=C(N1CCN(CC1)C2c3ccccc3c4ccccc24)c5ccc6[nH]ccc6c5

> <MMDid>
38245

> <Molecular_Formula>
C26H23N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.184112

$$$$

  SciTegic01210911002D

 31 32  0  0  1  0            999 V2000
   -4.0380   -2.3480    0.0000 C   0  0
   -3.4250   -1.7960    0.0000 N   0  3
   -2.8120   -1.2440    0.0000 C   0  0
   -3.9770   -1.1830    0.0000 C   0  0
   -2.8730   -2.4090    0.0000 C   0  0
   -2.0660   -2.2380    0.0000 C   0  0
   -1.5140   -2.8510    0.0000 O   0  0
   -0.7070   -2.6790    0.0000 P   0  0
   -0.5360   -3.4860    0.0000 O   0  0
   -0.8780   -1.8720    0.0000 O   0  5
    0.1000   -2.5080    0.0000 O   0  0
    0.3550   -1.7230    0.0000 P   0  0
    1.1400   -1.9780    0.0000 O   0  0
   -0.4300   -1.4680    0.0000 O   0  0
    0.6100   -0.9390    0.0000 O   0  0
    0.0580   -0.3260    0.0000 C   0  0
    0.3130    0.4590    0.0000 C   0  0
    1.0970    0.7140    0.0000 O   0  0
    1.0970    1.5390    0.0000 C   0  0
    0.3130    1.7940    0.0000 C   0  0
    0.0580    2.5790    0.0000 O   0  0
   -0.1720    1.1260    0.0000 C   0  0
   -0.9970    1.1260    0.0000 O   0  0
    1.7650    2.0240    0.0000 N   0  0
    2.5180    1.6880    0.0000 C   0  0
    3.1860    2.1730    0.0000 C   0  0
    3.1000    2.9940    0.0000 C   0  0
    2.3460    3.3290    0.0000 N   0  0
    1.6790    2.8440    0.0000 C   0  0
    0.9250    3.1800    0.0000 O   0  0
    3.7670    3.4790    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 31  1  0
 28 29  1  0
 29 30  2  0
M  CHG  2   2   1  10  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04290

> <Synonyms>
[2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium

> <Origin>
Drug

> <PreferredName>
[2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
38246

> <Molecular_Formula>
C14H26N4O11P2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.107335

$$$$

  SciTegic01210911002D

 17 17  0  0  1  0            999 V2000
   -0.4200   -3.3970    0.0000 C   0  0
    0.2940   -2.9850    0.0000 C   0  0
    1.0090   -3.3970    0.0000 C   0  0
    0.2940   -2.1600    0.0000 N   0  0
   -0.4200   -1.7470    0.0000 C   0  0
   -0.4200   -0.9220    0.0000 C   0  0
    0.2940   -0.5100    0.0000 C   0  0
    0.2940    0.3150    0.0000 C   0  0
   -0.4200    0.7280    0.0000 C   0  0
   -0.4200    1.5530    0.0000 C   0  0
    0.2940    1.9650    0.0000 C   0  0
    1.0090    1.5530    0.0000 N   0  0
    0.2940    2.7900    0.0000 C   0  0
   -0.4200    3.2030    0.0000 O   0  0
    1.0090    3.2030    0.0000 O   0  0
   -1.1350    0.3150    0.0000 C   0  0
   -1.1350   -0.5100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 17  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 16  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04292

> <Synonyms>
4-[(Isopropylamino)Methyl]Phenylalanine

> <Origin>
Drug

> <PreferredName>
4-[(Isopropylamino)Methyl]Phenylalanine

> <Canonical_Smiles>
CC(C)NCc1ccc(CC(N)C(=O)O)cc1

> <MMDid>
38247

> <Molecular_Formula>
C13H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.152478

$$$$

  SciTegic01210911002D

 22 22  0  0  1  0            999 V2000
    0.5660    1.5830    0.0000 O   0  0
    0.4220    0.7710    0.0000 C   0  0
   -0.3200    0.4100    0.0000 C   0  0
   -1.0480    0.7980    0.0000 O   0  0
   -0.2060   -0.4070    0.0000 C   0  0
    0.6060   -0.5510    0.0000 O   0  0
    0.9940    0.1770    0.0000 C   0  0
    1.8110    0.2900    0.0000 C   0  0
    2.3180   -0.3600    0.0000 O   0  0
    3.1360   -0.2470    0.0000 P   0  0
    3.0220    0.5700    0.0000 O   0  0
    3.2490   -1.0640    0.0000 O   0  0
    3.9530   -0.1330    0.0000 O   0  0
   -0.8000   -0.9790    0.0000 O   0  0
   -1.5930   -0.7510    0.0000 P   0  0
   -1.8220   -1.5440    0.0000 O   0  0
   -1.3650    0.0420    0.0000 O   0  0
   -2.3860   -0.5220    0.0000 C   0  0
   -2.5840    0.2780    0.0000 P   0  0
   -3.3850    0.0800    0.0000 O   0  0
   -1.7840    0.4770    0.0000 O   0  0
   -2.7830    1.0790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04294

> <Synonyms>
5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate

> <Origin>
Drug

> <PreferredName>
5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)CP(=O)(O)O)OC1COP(=O)(O)O

> <MMDid>
38248

> <Molecular_Formula>
C6H15O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.972556

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
   -1.1800   -2.3670    0.0000 O   0  0
   -1.8950   -1.9550    0.0000 C   0  0
   -1.8950   -1.1300    0.0000 C   0  0
   -1.1800   -0.7170    0.0000 O   0  0
   -1.1800    0.1080    0.0000 C   0  0
   -0.4660    0.5200    0.0000 N   0  0
    0.2480    0.1080    0.0000 C   0  0
    0.2480   -0.7170    0.0000 O   0  0
    0.9630    0.5200    0.0000 N   0  0
    1.6780    0.1080    0.0000 C   0  0
    1.6780   -0.7170    0.0000 O   0  0
    2.3920    0.5200    0.0000 C   0  0
    3.1060    0.1080    0.0000 C   0  0
    3.8210    0.5200    0.0000 C   0  0
    3.8210    1.3450    0.0000 C   0  0
    3.1060    1.7580    0.0000 C   0  0
    2.3920    1.3450    0.0000 C   0  0
   -1.8950    0.5200    0.0000 C   0  0
   -1.8950    1.3450    0.0000 O   0  0
   -2.6090    0.1080    0.0000 C   0  0
   -3.3240    0.5200    0.0000 O   0  0
   -2.6090   -0.7170    0.0000 C   0  0
   -3.3240   -1.1300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04295

> <Synonyms>
N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea

> <Origin>
Drug

> <PreferredName>
N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea

> <Canonical_Smiles>
OCC1OC(NC(=O)NC(=O)c2ccccc2)C(O)C(O)C1O

> <MMDid>
38249

> <Molecular_Formula>
C14H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.111403

$$$$

  SciTegic01210911002D

 22 22  0  0  1  0            999 V2000
    0.5850    0.3000    0.0000 C   0  0
   -0.1300   -0.1120    0.0000 C   0  0
   -0.1300   -0.9380    0.0000 C   0  0
    0.5850   -1.3500    0.0000 C   0  0
    1.2990   -0.9380    0.0000 C   0  0
    0.5850   -2.1750    0.0000 C   0  0
    1.2990   -2.5880    0.0000 C   0  0
    1.2990   -3.4120    0.0000 C   0  0
    0.5850   -3.8250    0.0000 O   0  0
    2.0140   -3.8250    0.0000 N   0  0
    2.0140   -4.6500    0.0000 O   0  0
   -0.8440    0.3000    0.0000 C   0  0
   -1.5590   -0.1120    0.0000 O   0  0
   -0.8440    1.1250    0.0000 C   0  0
   -0.1300    1.5380    0.0000 C   0  0
   -0.1300    2.3620    0.0000 C   0  0
   -0.8440    2.7750    0.0000 C   0  0
   -1.5590    2.3620    0.0000 C   0  0
   -1.5590    1.5380    0.0000 C   0  0
   -0.8440    3.6000    0.0000 N   0  0
   -1.5590    4.0120    0.0000 C   0  0
   -0.1300    4.0120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04297

> <Synonyms>
7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide

> <Origin>
Drug

> <PreferredName>
7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide

> <Canonical_Smiles>
CC(\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C

> <MMDid>
38250

> <Molecular_Formula>
C17H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.163043

$$$$

  SciTegic01210911002D

 35 38  0  0  1  0            999 V2000
   -2.7860   -4.0260    0.0000 C   0  0
   -2.4030   -3.2610    0.0000 C   0  0
   -1.5980   -3.0500    0.0000 C   0  0
   -1.3520   -2.2490    0.0000 C   0  0
   -0.5830   -1.7910    0.0000 S   0  0
   -0.2150   -0.9280    0.0000 C   0  0
    0.5760   -0.8020    0.0000 C   0  0
    1.0850   -1.4320    0.0000 O   0  0
    0.8980   -0.0510    0.0000 C   0  0
    0.4010    0.6470    0.0000 C   0  0
    1.1740    0.9550    0.0000 C   0  0
    1.9560    0.7120    0.0000 C   0  0
    2.3280    1.4470    0.0000 C   0  0
    3.1050    1.1820    0.0000 C   0  0
    3.7340    1.7230    0.0000 C   0  0
    3.5690    2.5360    0.0000 C   0  0
    4.1430    3.1340    0.0000 O   0  0
    2.7870    2.7970    0.0000 C   0  0
    2.1760    2.2510    0.0000 C   0  0
   -0.4070    0.5210    0.0000 O   0  0
   -0.7440   -0.2030    0.0000 C   0  0
   -1.3460    0.4100    0.0000 O   0  0
    0.3060    1.5340    0.0000 C   0  0
    1.0780    1.8310    0.0000 C   0  0
    1.0720    2.6550    0.0000 C   0  0
    0.2960    2.8940    0.0000 C   0  0
   -0.1840    2.2170    0.0000 C   0  0
   -1.9440   -1.6920    0.0000 C   0  0
   -2.7390   -1.8760    0.0000 C   0  0
   -2.9640   -2.6590    0.0000 C   0  0
   -3.7690   -2.5240    0.0000 N   0  0
   -1.8620   -0.9190    0.0000 C   0  0
   -2.7030   -0.8730    0.0000 C   0  0
   -2.0420   -0.1440    0.0000 C   0  0
   -1.0450   -0.9670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 30  2  0
  3  4  2  0
  4  5  1  0
  4 28  1  0
  5  6  1  0
  6  7  2  0
  6 21  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 20  1  0
 10 23  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04298

> <Synonyms>
3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One

> <Origin>
Drug

> <PreferredName>
3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One

> <Canonical_Smiles>
Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C

> <MMDid>
38251

> <Molecular_Formula>
C29H37NO4S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.24433

$$$$

  SciTegic01210911002D

 28 28  0  0  1  0            999 V2000
    3.3100    2.0000    0.0000 P   0  0
    4.1760   -2.5000    0.0000 P   0  0
    5.9080    2.5000    0.0000 P   0  0
    6.7740   -2.0000    0.0000 P   0  0
    3.3100    1.0000    0.0000 O   0  0
    5.0420   -2.0000    0.0000 O   0  0
    5.0420    2.0000    0.0000 O   0  0
    6.7740   -1.0000    0.0000 O   0  0
    3.3100   -1.0000    0.0000 O   0  0
    6.7740    1.0000    0.0000 O   0  0
    2.3100    2.0000    0.0000 O   0  0
    3.3100    3.0000    0.0000 O   0  0
    4.6760   -3.3660    0.0000 O   0  0
    3.3100   -3.0000    0.0000 O   0  0
    5.4080    3.3660    0.0000 O   0  0
    6.7740    3.0000    0.0000 O   0  0
    6.7740   -3.0000    0.0000 O   0  0
    7.7740   -2.0000    0.0000 O   0  0
    4.3100    2.0000    0.0000 O   0  0
    3.6760   -1.6340    0.0000 O   0  0
    6.4080    1.6340    0.0000 O   0  0
    5.7740   -2.0000    0.0000 O   0  0
    4.1760    0.5000    0.0000 C   0  0  1  0  0  0
    5.0420   -1.0000    0.0000 C   0  0  2  0  0  0
    5.0420    1.0000    0.0000 C   0  0  1  0  0  0
    5.9080   -0.5000    0.0000 C   0  0  2  0  0  0
    4.1760   -0.5000    0.0000 C   0  0
    5.9080    0.5000    0.0000 C   0  0
  1  5  1  0
  1 11  1  0
  1 12  1  0
  1 19  2  0
  2  6  1  0
  2 13  1  0
  2 14  1  0
  2 20  2  0
  3  7  1  0
  3 15  1  0
  3 16  1  0
  3 21  2  0
  4  8  1  0
  4 17  1  0
  4 18  1  0
  4 22  2  0
 23  5  1  1
 24  6  1  1
 25  7  1  6
 26  8  1  6
  9 27  1  0
 10 28  1  0
 23 25  1  0
 23 27  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04300

> <Synonyms>
(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate

> <Origin>
Drug

> <PreferredName>
(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate

> <Canonical_Smiles>
OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <MMDid>
38252

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    4.2380   -1.6500    0.0000 N   0  0
    4.2380   -0.8250    0.0000 C   0  0
    4.9520   -0.4120    0.0000 N   0  3
    3.5240   -0.4120    0.0000 C   0  0
    3.5240    0.4120    0.0000 C   0  0
    2.8090    0.8250    0.0000 C   0  0
    2.0940    0.4120    0.0000 C   0  0
    1.3100    0.6670    0.0000 N   0  0
    0.8250    0.0000    0.0000 C   0  0
    1.3100   -0.6670    0.0000 N   0  0
    2.0940   -0.4120    0.0000 C   0  0
    2.8090   -0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -0.8250    0.0000 O   0  0
    0.0000    0.8250    0.0000 O   0  0
   -0.8250    0.0000    0.0000 C   0  0
   -1.3100    0.6670    0.0000 N   0  0
   -2.0940    0.4120    0.0000 C   0  0
   -2.8090    0.8250    0.0000 C   0  0
   -3.5240    0.4120    0.0000 C   0  0
   -3.5240   -0.4120    0.0000 C   0  0
   -2.8090   -0.8250    0.0000 C   0  0
   -2.0940   -0.4120    0.0000 C   0  0
   -1.3100   -0.6670    0.0000 N   0  0
   -4.2380    0.8250    0.0000 C   0  0
   -4.9520    0.4120    0.0000 N   0  0
   -4.2380    1.6500    0.0000 N   0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
M  CHG  2   3   1  27   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04301

> <Synonyms>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

> <Origin>
Drug

> <PreferredName>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(nc2c1)C(O)(O)c3nc4ccc(cc4[nH]3)C(=[NH2+])N

> <MMDid>
38253

> <Molecular_Formula>
C17H18N8O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
366.15637

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
   -1.1380   -0.7320    0.0000 C   0  0
   -1.2640    0.0830    0.0000 C   0  0
   -2.0330    0.3820    0.0000 C   0  0
   -2.6760   -0.1350    0.0000 C   0  0
   -0.6210    0.6000    0.0000 C   0  0
    0.1480    0.3010    0.0000 C   0  0
   -0.3180    0.9820    0.0000 C   0  0
    0.1130   -0.5230    0.0000 S   0  0
    0.8860   -0.8110    0.0000 C   0  0
    1.1080   -1.6050    0.0000 O   0  0
    1.3990   -0.1640    0.0000 C   0  0
    0.9430    0.5230    0.0000 C   0  0
    1.2300    1.2960    0.0000 O   0  0
    2.2230   -0.1990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  2  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6 12  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 14  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04302

> <Synonyms>
4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One

> <Origin>
Drug

> <PreferredName>
4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One

> <Canonical_Smiles>
C\C(=C/C1(C)SC(=O)C(=C1O)C)\C=C

> <MMDid>
38254

> <Molecular_Formula>
C11H14O2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.071451

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    2.8580   -2.2690    0.0000 C   0  0
    2.1430   -1.8560    0.0000 C   0  0
    2.1430   -1.0310    0.0000 C   0  0
    1.4290   -0.6190    0.0000 C   0  0
    0.7140   -1.0310    0.0000 C   0  0
    0.0000   -0.6190    0.0000 S   0  0
    0.0000    0.2060    0.0000 C   0  0
    0.7140    0.6190    0.0000 C   0  0
    0.7140    1.4440    0.0000 C   0  0
    0.0000    1.8560    0.0000 C   0  0
   -0.7140    1.4440    0.0000 C   0  0
   -1.4290    1.8560    0.0000 N   0  0
   -2.1430    1.4440    0.0000 C   0  0
   -2.8580    1.8560    0.0000 N   0  0
   -2.1430    0.6190    0.0000 N   0  0
   -1.4290    0.2060    0.0000 C   0  0
   -1.4290   -0.6190    0.0000 N   0  0
   -0.7140    0.6190    0.0000 C   0  0
    0.7140   -1.8560    0.0000 C   0  0
    1.4290   -2.2690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 20  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 19  2  0
  6  7  1  0
  7  8  1  0
  7 18  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 18  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04306

> <Synonyms>
5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine

> <Origin>
Drug

> <PreferredName>
5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine

> <Canonical_Smiles>
Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1

> <MMDid>
38255

> <Molecular_Formula>
C15H14N4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.093917

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    2.4120   -0.1460    0.0000 O   0  0
    1.6970    0.2660    0.0000 C   0  0
    1.6970    1.0910    0.0000 C   0  0
    0.9820    1.5040    0.0000 C   0  0
    0.2680    1.0910    0.0000 C   0  0
   -0.5170    1.3460    0.0000 C   0  0
   -1.0020    0.6790    0.0000 C   0  0
   -0.5170    0.0110    0.0000 C   0  0
   -0.7720   -0.7730    0.0000 N   0  0
   -1.5780   -0.9450    0.0000 C   0  0
   -1.8330   -1.7300    0.0000 C   0  0
   -2.0880   -2.5140    0.0000 C   0  0
    0.2680    0.2660    0.0000 C   0  0
    0.9820   -0.1460    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 13  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04307

> <Synonyms>
5-Hydroxy-N-Propargyl-1(R)-Aminoindan

> <Origin>
Drug

> <PreferredName>
5-Hydroxy-N-Propargyl-1(R)-Aminoindan

> <Canonical_Smiles>
Oc1ccc2CCC(NCC#C)c2c1

> <MMDid>
38256

> <Molecular_Formula>
C12H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.099714

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
   -3.0560    2.9120    0.0000 C   0  0
   -2.9670    2.0920    0.0000 C   0  0
   -2.2120    1.7590    0.0000 C   0  0
   -2.1230    0.9390    0.0000 C   0  0
   -1.3680    0.6060    0.0000 C   0  0
   -1.2790   -0.2140    0.0000 C   0  0
   -1.9450   -0.7010    0.0000 C   0  0
   -2.7000   -0.3680    0.0000 C   0  0
   -2.7890    0.4520    0.0000 O   0  0
   -3.3660   -0.8550    0.0000 N   0  0
   -4.1210   -0.5220    0.0000 O   0  0
   -0.5250   -0.5470    0.0000 C   0  0
   -0.4360   -1.3670    0.0000 O   0  0
    0.1410   -0.0600    0.0000 N   0  0
    0.8960   -0.3930    0.0000 C   0  0
    0.9850   -1.2130    0.0000 C   0  0
    0.3190   -1.7000    0.0000 C   0  0
    1.7400   -1.5460    0.0000 C   0  0
    1.5620    0.0940    0.0000 C   0  0
    1.4730    0.9140    0.0000 O   0  0
    2.3170   -0.2390    0.0000 N   0  0
    2.4910   -1.0450    0.0000 C   0  0
    3.3120   -1.1290    0.0000 C   0  0
    3.6450   -0.3740    0.0000 C   0  0
    3.0300    0.1760    0.0000 C   0  0
    3.1130    0.9970    0.0000 C   0  0
    3.8660    1.3350    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04310

> <Synonyms>
2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide

> <Origin>
Drug

> <PreferredName>
2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide

> <Canonical_Smiles>
CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO

> <MMDid>
38257

> <Molecular_Formula>
C19H35N3O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.257672

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    1.0390   -2.8500    0.0000 N   0  0
    1.0390   -2.0250    0.0000 C   0  0
    0.3250   -1.6120    0.0000 C   0  0
    0.3250   -0.7880    0.0000 C   0  0
   -0.3900   -0.3750    0.0000 C   0  0
   -0.3900    0.4500    0.0000 C   0  0
    0.3250    0.8620    0.0000 C   0  0
    0.3250    1.6880    0.0000 C   0  0
   -0.3900    2.1000    0.0000 C   0  0
   -1.1040    1.6880    0.0000 C   0  0
   -1.1040    0.8620    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04311

> <Synonyms>
4-Phenylbutylamine

> <Origin>
Drug

> <PreferredName>
4-Phenylbutylamine

> <Canonical_Smiles>
NCCCCc1ccccc1

> <MMDid>
38258

> <Molecular_Formula>
C10H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.120449

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.9290   -1.6910    0.0000 O   0  0
    0.2140   -1.2790    0.0000 C   0  0
    0.2140   -0.4540    0.0000 C   0  0
    0.9290   -0.0410    0.0000 C   0  0
    0.9290    0.7840    0.0000 C   0  0
    0.2140    1.1960    0.0000 C   0  0
   -0.5000    0.7840    0.0000 C   0  0
   -1.2150    1.1960    0.0000 F   0  0
   -0.5000   -0.0410    0.0000 C   0  0
   -1.2150   -0.4540    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04312

> <Synonyms>
2,3-Difluorobenzyl Alcohol

> <Origin>
Drug

> <PreferredName>
2,3-Difluorobenzyl Alcohol

> <Canonical_Smiles>
OCc1cccc(F)c1F

> <MMDid>
38259

> <Molecular_Formula>
C7H6F2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.0386714

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    6.8670    0.4050    0.0000 O   0  0
    2.5370   -0.0950    0.0000 O   0  0
    6.0010   -1.0950    0.0000 O   0  0
    3.4030    1.4050    0.0000 O   0  0
    4.2690   -1.0950    0.0000 N   0  0
    5.1350    0.4050    0.0000 C   0  0  2  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  2  0  0  0
    5.1350    1.4050    0.0000 C   0  0
    6.0010   -0.0950    0.0000 C   0  0
    3.4030    0.4050    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3  9  2  0
  4 10  2  0
  7  5  1  1
  6  7  1  0
  6  8  1  6
  6  9  1  0
  7 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04313

> <Synonyms>
3-Methyl-Aspartic Acid

> <Origin>
Drug

> <PreferredName>
3-Methyl-Aspartic Acid

> <Canonical_Smiles>
C[C@@H]([C@@H](N)C(=O)O)C(=O)O

> <MMDid>
38260

> <Molecular_Formula>
C5H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.053159

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.1590   -1.5580    0.0000 C   0  0
    0.1590   -0.7330    0.0000 N   0  0
    0.8730   -0.3210    0.0000 C   0  0
    0.8730    0.5040    0.0000 C   0  0
    0.1590    0.9170    0.0000 C   0  0
   -0.5560    0.5040    0.0000 N   0  0
   -0.5560   -0.3210    0.0000 C   0  0
   -1.2700   -0.7330    0.0000 O   0  0
    0.1590    1.7420    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04314

> <Synonyms>
1-Methylcytosine

> <Origin>
Drug

> <PreferredName>
1-Methylcytosine

> <Canonical_Smiles>
CN1C=CC(=NC1=O)N

> <MMDid>
38261

> <Molecular_Formula>
C5H7N3O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.058912

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.4810   -1.0520    0.0000 O   0  0
   -0.2760   -0.7240    0.0000 C   0  0
   -0.9380   -1.2160    0.0000 O   0  0
   -0.3710    0.0960    0.0000 C   0  0
    0.2920    0.5870    0.0000 C   0  0
    1.0490    0.2600    0.0000 P   0  0
    1.3770    1.0170    0.0000 O   0  0
    0.7210   -0.4980    0.0000 O   0  0
    1.8060   -0.0680    0.0000 O   0  0
   -1.1280    0.4230    0.0000 C   0  0
   -1.2220    1.2430    0.0000 Cl  0  0
   -1.7900   -0.0680    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04317

> <Synonyms>
3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid

> <Origin>
Drug

> <PreferredName>
3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid

> <Canonical_Smiles>
OC(=O)C(=C(Cl)Cl)CP(=O)(O)O

> <MMDid>
38262

> <Molecular_Formula>
C4H5Cl2O5P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.92516742

$$$$

  SciTegic01210911002D

 50 54  0  0  1  0            999 V2000
    0.7530    3.0080    0.0000 N   0  0
   -0.0540    3.1790    0.0000 C   0  0
   -0.3090    3.9640    0.0000 O   0  0
   -0.6060    2.5660    0.0000 C   0  0
   -1.4130    2.7380    0.0000 C   0  0
   -1.6680    3.5220    0.0000 C   0  0
   -1.1830    4.1900    0.0000 C   0  0
   -1.6680    4.8570    0.0000 N   0  0
   -2.4530    4.6020    0.0000 C   0  0
   -3.1670    5.0150    0.0000 C   0  0
   -3.8820    4.6020    0.0000 C   0  0
   -3.8820    3.7770    0.0000 C   0  0
   -3.1670    3.3650    0.0000 C   0  0
   -2.4530    3.7770    0.0000 C   0  0
   -0.3510    1.7810    0.0000 N   0  0
    0.4560    1.6100    0.0000 C   0  0
    1.0080    2.2230    0.0000 O   0  0
    0.7110    0.8250    0.0000 C   0  0
    0.1590    0.2120    0.0000 C   0  0
   -0.6480    0.3840    0.0000 C   0  0
   -1.2000   -0.2290    0.0000 C   0  0
   -2.0070   -0.0580    0.0000 C   0  0
   -2.2620    0.7270    0.0000 C   0  0
   -3.0690    0.8980    0.0000 C   0  0
   -3.6210    0.2850    0.0000 C   0  0
   -3.3660   -0.5000    0.0000 C   0  0
   -2.5590   -0.6710    0.0000 C   0  0
    1.5180    0.6540    0.0000 C   0  0
    1.7730   -0.1310    0.0000 P   0  0
    2.5570    0.1240    0.0000 O   0  0
    0.9880   -0.3860    0.0000 O   0  0
    2.0280   -0.9160    0.0000 C   0  0
    2.8350   -1.0870    0.0000 C   0  0
    3.0900   -1.8720    0.0000 C   0  0
    2.5380   -2.4850    0.0000 C   0  0
    2.7920   -3.2690    0.0000 C   0  0
    3.5990   -3.4410    0.0000 C   0  0
    4.1510   -2.8280    0.0000 C   0  0
    3.8960   -2.0430    0.0000 C   0  0
    1.4760   -1.5290    0.0000 N   0  0
    1.7300   -2.3130    0.0000 C   0  0
    2.3440   -2.8650    0.0000 O   0  0
    1.1780   -2.9260    0.0000 O   0  0
    1.4330   -3.7110    0.0000 C   0  0
    0.8810   -4.3240    0.0000 C   0  0
    0.0740   -4.1530    0.0000 C   0  0
   -0.4780   -4.7660    0.0000 C   0  0
   -0.2230   -5.5500    0.0000 C   0  0
    0.5840   -5.7220    0.0000 C   0  0
    1.1360   -5.1090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 15  1  0
  5  6  1  0
  6  7  2  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 28  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
 32 33  1  0
 32 40  1  0
 33 34  1  0
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 50  2  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04318

> <Synonyms>
1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid

> <Origin>
Drug

> <PreferredName>
1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid

> <Canonical_Smiles>
NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc3ccccc3)CP(=O)(O)C(Cc4ccccc4)NC(=O)OCc5ccccc5

> <MMDid>
38263

> <Molecular_Formula>
C39H43N4O6P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.292023

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    1.1230   -0.2160    0.0000 O   0  0
    0.3430   -0.4860    0.0000 C   0  0
   -0.2810    0.0540    0.0000 C   0  0
   -0.1250    0.8640    0.0000 Br  0  0
   -1.0600   -0.2160    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04320

> <Synonyms>
2-Bromo-2-Propene-1-Ol

> <Origin>
Drug

> <PreferredName>
2-Bromo-2-Propene-1-Ol

> <Canonical_Smiles>
OCC(=C)Br

> <MMDid>
38264

> <Molecular_Formula>
C3H5BrO

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.9523776

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
    3.1940    0.7430    0.0000 C   0  0
    2.6220    0.1490    0.0000 C   0  0
    1.8210    0.3470    0.0000 C   0  0
    1.2490   -0.2480    0.0000 C   0  0
    0.4480   -0.0500    0.0000 C   0  0
   -0.1240   -0.6440    0.0000 C   0  0
   -0.9250   -0.4460    0.0000 P   0  0
   -1.1230   -1.2470    0.0000 O   0  0
   -0.7270    0.3550    0.0000 O   0  0
   -1.7260   -0.2480    0.0000 O   0  0
   -1.9540    0.5450    0.0000 C   0  0
   -2.7550    0.7430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04321

> <Synonyms>
N-Hexylphosphonate Ethyl Ester

> <Origin>
Drug

> <PreferredName>
N-Hexylphosphonate Ethyl Ester

> <Canonical_Smiles>
CCCCCCP(=O)(O)OCC

> <MMDid>
38265

> <Molecular_Formula>
C8H19O3P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.107182

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    5.1350   -3.2230    0.0000 N   0  0
    4.4210   -2.8100    0.0000 C   0  0
    4.4210   -1.9850    0.0000 N   0  0
    3.7060   -1.5730    0.0000 C   0  0
    3.7060   -0.7480    0.0000 O   0  0
    2.9920   -1.9850    0.0000 C   0  0
    2.2770   -1.5730    0.0000 C   0  0
    1.5630   -1.9850    0.0000 C   0  0
    0.8480   -1.5730    0.0000 C   0  0
    0.8480   -0.7480    0.0000 C   0  0
    0.1340   -0.3350    0.0000 C   0  0
    0.1340    0.4900    0.0000 C   0  0
   -0.5800    0.9020    0.0000 C   0  0
   -1.2950    0.4900    0.0000 C   0  0
   -1.2950   -0.3350    0.0000 C   0  0
   -0.5800   -0.7480    0.0000 C   0  0
   -2.0090    0.9020    0.0000 C   0  0
   -2.7240    0.4900    0.0000 O   0  0
   -2.0090    1.7270    0.0000 N   0  0
   -2.7240    2.1400    0.0000 C   0  0
   -2.7240    2.9650    0.0000 C   0  0
   -3.4380    3.3770    0.0000 C   0  0
   -3.4380    4.2020    0.0000 C   0  0
   -2.7240    4.6150    0.0000 O   0  0
   -4.1530    4.6150    0.0000 O   0  0
   -3.4380    1.7270    0.0000 C   0  0
   -3.4380    0.9020    0.0000 O   0  0
   -4.1530    2.1400    0.0000 O   0  0
    1.5630   -2.8100    0.0000 C   0  0
    2.2770   -3.2230    0.0000 N   0  0
    2.9920   -2.8100    0.0000 C   0  0
    3.7060   -3.2230    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 32  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 31  2  0
  7  8  1  0
  8  9  1  0
  8 29  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04322

> <Synonyms>
LY249543

> <Origin>
Drug

> <PreferredName>
LY249543

> <Canonical_Smiles>
Nc1nc(O)c2CC(CCc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CNc2n1

> <MMDid>
38266

> <Molecular_Formula>
C21H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.180485

$$$$

  SciTegic01210911002D

 17 17  0  0  1  0            999 V2000
   -2.0100    1.5840    0.0000 N   0  0
   -1.8620    0.7720    0.0000 C   0  0
   -1.0850    0.4950    0.0000 C   0  0
   -0.4560    1.0290    0.0000 S   0  0
    0.3200    0.7520    0.0000 C   0  0
    0.5530   -0.0400    0.0000 C   0  0
    1.3770   -0.0640    0.0000 C   0  0
    1.6550    0.7130    0.0000 O   0  0
    1.0020    1.2170    0.0000 N   0  0
    1.8430   -0.7450    0.0000 C   0  0
    2.6660   -0.6820    0.0000 N   0  0
    1.4860   -1.4890    0.0000 C   0  0
    0.6630   -1.5510    0.0000 O   0  0
    1.9510   -2.1700    0.0000 O   0  0
   -2.4910    0.2380    0.0000 C   0  0
   -2.3430   -0.5740    0.0000 O   0  0
   -3.2680    0.5160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04323

> <Synonyms>
2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid

> <Origin>
Drug

> <PreferredName>
2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid

> <Canonical_Smiles>
NC(CSC1CC(ON1)C(N)C(=O)O)C(=O)O

> <MMDid>
38267

> <Molecular_Formula>
C8H15N3O5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.073243

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
   -0.2590    1.1110    0.0000 C   0  0
   -1.0480    0.8670    0.0000 O   0  0
   -1.2300    0.0630    0.0000 C   0  0
   -2.0190   -0.1810    0.0000 C   0  0
   -2.6240    0.3800    0.0000 O   0  0
   -2.2020   -0.9860    0.0000 C   0  0
   -1.5960   -1.5460    0.0000 C   0  0
   -0.8080   -1.3020    0.0000 C   0  0
   -0.0640   -1.6590    0.0000 C   0  0
   -0.3960   -2.0170    0.0000 O   0  0
   -0.6250   -0.4980    0.0000 C   0  0
    0.1790   -0.6810    0.0000 O   0  0
    0.1630   -0.2540    0.0000 C   0  0
   -0.6250   -0.0100    0.0000 C   0  0
    0.8770   -0.6670    0.0000 O   0  0
    0.8770    0.1580    0.0000 C   0  0
    1.2900    0.8730    0.0000 C   0  0
    2.1150    0.8730    0.0000 C   0  0
    2.5270    1.5870    0.0000 C   0  0
    2.1150    2.3020    0.0000 C   0  0
    3.3520    1.5870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04324

> <Synonyms>
Ovalicin

> <Origin>
Drug

> <PreferredName>
Ovalicin

> <Canonical_Smiles>
COC1C(=O)CCC(C)(O)C1(O)C2(C)OC2CC=C(C)C

> <MMDid>
38268

> <Molecular_Formula>
C16H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.178025

$$$$

  SciTegic01210911002D

 51 50  0  0  1  0            999 V2000
   14.0460   -0.4910    0.0000 C   0  0
   13.3250   -0.8930    0.0000 C   0  0
   12.6170   -0.4700    0.0000 C   0  0
   11.8960   -0.8720    0.0000 C   0  0
   11.1880   -0.4490    0.0000 C   0  0
   10.4680   -0.8510    0.0000 C   0  0
    9.7590   -0.4280    0.0000 C   0  0
    9.0390   -0.8300    0.0000 C   0  0
    8.3300   -0.4060    0.0000 C   0  0
    7.6100   -0.8080    0.0000 C   0  0
    6.9020   -0.3850    0.0000 C   0  0
    6.1810   -0.7870    0.0000 C   0  0
    5.4730   -0.3640    0.0000 C   0  0
    4.7520   -0.7660    0.0000 C   0  0
    4.0440   -0.3430    0.0000 C   0  0
    3.3240   -0.7450    0.0000 C   0  0
    2.6150   -0.3220    0.0000 C   0  0
    1.8950   -0.7240    0.0000 C   0  0
    1.8820   -1.5490    0.0000 O   0  0
    1.1860   -0.3010    0.0000 O   0  0
    0.4660   -0.7030    0.0000 C   0  0
   -0.2420   -0.2800    0.0000 C   0  0
   -0.2300    0.5450    0.0000 C   0  0
   -0.9380    0.9680    0.0000 O   0  0
   -0.9260    1.7930    0.0000 P   0  0
   -1.7510    1.8060    0.0000 O   0  0
   -0.1010    1.7810    0.0000 O   0  0
   -0.9140    2.6180    0.0000 O   0  0
   -0.1940    3.0200    0.0000 C   0  0
   -0.1810    3.8450    0.0000 C   0  0
    0.5390    4.2470    0.0000 N   0  3
   -0.9630   -0.6810    0.0000 O   0  0
   -1.6710   -0.2580    0.0000 C   0  0
   -1.6590    0.5660    0.0000 O   0  0
   -2.3920   -0.6600    0.0000 C   0  0
   -3.1000   -0.2370    0.0000 C   0  0
   -3.8200   -0.6390    0.0000 C   0  0
   -4.5290   -0.2160    0.0000 C   0  0
   -5.2490   -0.6180    0.0000 C   0  0
   -5.9580   -0.1950    0.0000 C   0  0
   -6.6780   -0.5970    0.0000 C   0  0
   -7.3860   -0.1740    0.0000 C   0  0
   -8.1070   -0.5760    0.0000 C   0  0
   -8.8150   -0.1530    0.0000 C   0  0
   -9.5360   -0.5540    0.0000 C   0  0
  -10.2440   -0.1320    0.0000 C   0  0
  -10.9640   -0.5330    0.0000 C   0  0
  -11.6730   -0.1100    0.0000 C   0  0
  -12.3930   -0.5120    0.0000 C   0  0
  -13.1010   -0.0890    0.0000 C   0  0
  -13.8220   -0.4910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 32  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  CHG  1  31   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04327

> <Synonyms>
Phosphatidylethanolamine

> <Origin>
Drug

> <PreferredName>
Phosphatidylethanolamine

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
38269

> <Molecular_Formula>
C41H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
748.58618

$$$$

  SciTegic01210911002D

 41 46  0  0  1  0            999 V2000
    5.1700   -0.3140    0.0000 C   0  0
    4.4620    0.1330    0.0000 C   0  0
    4.4790    0.9630    0.0000 C   0  0
    3.7770    1.3850    0.0000 C   0  0
    3.0270    0.9860    0.0000 C   0  0
    2.2560    1.2470    0.0000 C   0  0
    2.0740    2.0530    0.0000 O   0  0
    1.7280    0.5830    0.0000 C   0  0
    1.1500    1.2040    0.0000 O   0  0
    0.3920    0.8970    0.0000 C   0  0
    0.4480    0.0710    0.0000 C   0  0
    1.2350   -0.1420    0.0000 C   0  0
    1.3580   -1.0060    0.0000 C   0  0
    1.9780   -1.5950    0.0000 O   0  0
    0.9030   -1.7030    0.0000 O   0  0
   -0.2150   -0.4070    0.0000 C   0  0
   -0.2400   -1.2290    0.0000 O   0  0
   -0.9590   -0.0680    0.0000 N   0  0
   -1.6300   -0.5200    0.0000 C   0  0
   -2.3810   -0.1810    0.0000 C   0  0
   -3.0480   -0.6640    0.0000 C   0  0
   -2.9610   -1.4840    0.0000 C   0  0
   -2.2090   -1.8220    0.0000 C   0  0
   -1.5420   -1.3390    0.0000 C   0  0
   -3.6260   -1.9650    0.0000 C   0  0
   -4.4080   -1.7070    0.0000 C   0  0
   -4.8940   -2.3730    0.0000 S   0  0
   -4.4100   -3.0420    0.0000 N   0  0
   -3.6260   -2.7890    0.0000 N   0  0
   -0.2000    1.4650    0.0000 C   0  0
   -0.1120    2.2840    0.0000 C   0  0
   -0.7780    2.7730    0.0000 C   0  0
   -1.5360    2.4380    0.0000 C   0  0
   -2.2160    2.9050    0.0000 Cl  0  0
   -1.6230    1.6200    0.0000 C   0  0
   -2.3580    1.2520    0.0000 Cl  0  0
   -0.9580    1.1350    0.0000 C   0  0
    2.2340   -0.0870    0.0000 C   0  0
    2.4930   -0.8720    0.0000 O   0  0
    3.0270    0.1740    0.0000 C   0  0
    3.7390   -0.2600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 41  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 40  2  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 12  1  0
  8 38  1  0
  9 10  1  0
 10 11  1  0
 10 30  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 25 26  2  0
 25 29  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  1  0
 30 37  2  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04330

> <Synonyms>
Bilh 434

> <Origin>
Drug

> <PreferredName>
Bilh 434

> <Canonical_Smiles>
Cc1ccc2C(=O)C3(OC(C(C3C(=O)O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1

> <MMDid>
38270

> <Molecular_Formula>
C29H19Cl2N3O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.03716342

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
   -0.6430   -2.2280    0.0000 C   0  0
    0.0710   -1.8150    0.0000 C   0  0
    0.0710   -0.9900    0.0000 O   0  0
    0.7860   -0.5780    0.0000 C   0  0
    1.5000   -0.9900    0.0000 O   0  0
    0.7860    0.2480    0.0000 C   0  0
    1.5000    0.6600    0.0000 C   0  0
    2.2150    0.2480    0.0000 C   0  0
    1.5000    1.4850    0.0000 N   0  0
    0.7860    1.8980    0.0000 C   0  0
    0.7860    2.7220    0.0000 S   0  0
    0.0710    1.4850    0.0000 N   0  0
    0.0710    0.6600    0.0000 C   0  0
   -0.6430    0.2480    0.0000 C   0  0
   -1.3580    0.6600    0.0000 C   0  0
   -2.0720    0.2480    0.0000 C   0  0
   -2.0720   -0.5780    0.0000 C   0  0
   -1.3580   -0.9900    0.0000 C   0  0
   -1.3580   -1.8150    0.0000 O   0  0
   -0.6430   -0.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04331

> <Synonyms>
Monastrol

> <Origin>
Drug

> <PreferredName>
Monastrol

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2

> <MMDid>
38271

> <Molecular_Formula>
C14H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.088164

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    4.6440    0.2060    0.0000 C   0  0
    3.9300   -0.2060    0.0000 O   0  0
    3.2150    0.2060    0.0000 C   0  0
    2.5010   -0.2060    0.0000 C   0  0
    1.7860    0.2060    0.0000 O   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 O   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 C   0  0
   -2.5010    0.2060    0.0000 O   0  0
   -3.2150   -0.2060    0.0000 C   0  0
   -3.9300    0.2060    0.0000 C   0  0
   -4.6440   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04332

> <Synonyms>
2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol

> <Origin>
Drug

> <PreferredName>
2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol

> <Canonical_Smiles>
COCCOCCOCCOCCO

> <MMDid>
38272

> <Molecular_Formula>
C9H20O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.131075

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
   -1.6790   -3.5270    0.0000 N   0  0
   -0.9640   -3.1140    0.0000 C   0  0
   -0.2500   -3.5270    0.0000 N   0  0
   -0.9640   -2.2890    0.0000 C   0  0
   -0.2500   -1.8770    0.0000 C   0  0
   -0.2500   -1.0520    0.0000 C   0  0
   -0.9640   -0.6390    0.0000 C   0  0
   -0.9640    0.1860    0.0000 N   0  0
   -0.2500    0.5980    0.0000 C   0  0
    0.4640    0.1860    0.0000 O   0  0
   -0.2500    1.4230    0.0000 N   0  0
    0.4640    1.8360    0.0000 C   0  0
    1.1790    1.4230    0.0000 C   0  0
    1.8930    1.8360    0.0000 C   0  0
    1.8930    2.6610    0.0000 C   0  0
    2.6080    3.0730    0.0000 Cl  0  0
    1.1790    3.0730    0.0000 C   0  0
    0.4640    2.6610    0.0000 C   0  0
   -1.6790   -1.0520    0.0000 C   0  0
   -1.6790   -1.8770    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 20  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 19  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04336

> <Synonyms>
1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea

> <Origin>
Drug

> <PreferredName>
1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea

> <Canonical_Smiles>
NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1

> <MMDid>
38273

> <Molecular_Formula>
C14H13ClN4O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.07778871

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
   -0.8250    0.0000    0.0000 C   0  5
  1  2  1  0
  2  3  3  0
M  CHG  2   2   1   3  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04337

> <Synonyms>
Methyl Isocyanide

> <Origin>
Drug

> <PreferredName>
Methyl Isocyanide

> <Canonical_Smiles>
C[N+]#[C-]

> <MMDid>
38274

> <Molecular_Formula>
C2H3N

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
41.026549

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
   -1.8050   -1.6080    0.0000 N   0  0
   -0.9980   -1.4360    0.0000 C   0  0
   -0.4460   -2.0500    0.0000 N   0  0
    0.3610   -1.8780    0.0000 C   0  0
    0.6160   -1.0930    0.0000 C   0  0
    0.0640   -0.4800    0.0000 C   0  0
   -0.7430   -0.6520    0.0000 N   0  0
    0.3190    0.3040    0.0000 C   0  0
    1.1040    0.5590    0.0000 N   0  0
    1.1040    1.3840    0.0000 C   0  0
    0.3190    1.6390    0.0000 N   0  0
   -0.1660    0.9720    0.0000 C   0  0
   -0.9910    0.9720    0.0000 C   0  0
   -1.4030    1.6860    0.0000 C   0  0
   -2.2280    1.6860    0.0000 C   0  0
   -2.6410    0.9720    0.0000 C   0  0
   -3.4660    0.9720    0.0000 F   0  0
   -2.2280    0.2570    0.0000 C   0  0
   -1.4030    0.2570    0.0000 C   0  0
    1.7710    0.0740    0.0000 C   0  0
    1.6850   -0.7460    0.0000 C   0  0
    2.3520   -1.2310    0.0000 C   0  0
    3.1060   -0.8960    0.0000 N   0  0
    3.1920   -0.0750    0.0000 C   0  0
    2.5250    0.4100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 12  2  0
  9 10  1  0
  9 20  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04338

> <Synonyms>
SB220025

> <Origin>
Drug

> <PreferredName>
SB220025

> <Canonical_Smiles>
Nc1nccc(n1)c2c(ncn2C3CCNCC3)c4ccc(F)cc4

> <MMDid>
38275

> <Molecular_Formula>
C18H19FN6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.1655222

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   -0.0550   -1.4910    0.0000 O   0  5
    0.6600   -1.0790    0.0000 C   0  0
    1.3740   -1.4910    0.0000 O   0  0
    0.6600   -0.2540    0.0000 C   0  0
    1.3740    0.1590    0.0000 C   0  0
    1.3740    0.9840    0.0000 C   0  0
    0.6600    1.3960    0.0000 C   0  0
   -0.0550    0.9840    0.0000 C   0  0
   -0.0550    0.1590    0.0000 C   0  0
   -0.7690   -0.2540    0.0000 O   0  0
   -1.4840    0.1590    0.0000 P   0  0
   -1.4840    0.9840    0.0000 O   0  0
   -2.1980   -0.2540    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  2   1  -1  13  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04340

> <Synonyms>
2-[(Dioxidophosphino)Oxy]Benzoate

> <Origin>
Drug

> <PreferredName>
2-[(Dioxidophosphino)Oxy]Benzoate

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1OP(=O)[O-]

> <MMDid>
38276

> <Molecular_Formula>
C7H5O5P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
199.986364

$$$$

  SciTegic01210911002D

 28 28  0  0  1  0            999 V2000
    0.4340   -4.1690    0.0000 N   0  0
    1.1480   -3.7570    0.0000 C   0  0
    1.1480   -2.9320    0.0000 C   0  0
    0.4340   -2.5190    0.0000 C   0  0
    0.4340   -1.6940    0.0000 C   0  0
    1.1480   -1.2820    0.0000 O   0  0
   -0.2810   -1.2820    0.0000 N   0  0
   -0.2810   -0.4570    0.0000 C   0  0
   -0.9950   -0.0440    0.0000 C   0  0
   -0.9950    0.7810    0.0000 S   0  0
   -1.7100    1.1930    0.0000 C   0  0
   -1.7100    2.0180    0.0000 C   0  0
   -0.9950    2.4310    0.0000 C   0  0
   -0.9950    3.2560    0.0000 C   0  0
   -1.7100    3.6680    0.0000 C   0  0
   -2.4240    3.2560    0.0000 C   0  0
   -3.1390    3.6680    0.0000 I   0  0
   -2.4240    2.4310    0.0000 C   0  0
    0.4340   -0.0440    0.0000 C   0  0
    1.1480   -0.4570    0.0000 O   0  0
    0.4340    0.7810    0.0000 N   0  0
    1.1480    1.1930    0.0000 C   0  0
    1.1480    2.0180    0.0000 C   0  0
    0.4340    2.4310    0.0000 O   0  0
    1.8630    2.4310    0.0000 O   0  0
    1.8630   -4.1690    0.0000 C   0  0
    2.5770   -3.7570    0.0000 O   0  0
    1.8630   -4.9940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 19  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04341

> <Synonyms>
S-(3-Iodobenzyl)Glutathione

> <Origin>
Drug

> <PreferredName>
S-(3-Iodobenzyl)Glutathione

> <Canonical_Smiles>
NC(CCC(=O)NC(CSCc1cccc(I)c1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
38277

> <Molecular_Formula>
C17H22IN3O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.027401

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
    0.7020    1.1490    0.0000 C   0  0
    1.1420    0.4510    0.0000 O   0  0
    0.7570   -0.2790    0.0000 C   0  0
    1.4860    0.1060    0.0000 N   0  0
    1.5180    0.9310    0.0000 C   0  0
    0.8200    1.3700    0.0000 O   0  0
    2.2480    1.3160    0.0000 C   0  0
    2.9460    0.8760    0.0000 C   0  0
    2.9140    0.0520    0.0000 O   0  0
    3.6750    1.2610    0.0000 O   0  0
    2.2790    2.1400    0.0000 C   0  0
    3.0090    2.5250    0.0000 C   0  0
    3.0400    3.3490    0.0000 C   0  0
    2.3420    3.7890    0.0000 C   0  0
    2.3740    4.6130    0.0000 O   0  0
    1.6120    3.4040    0.0000 C   0  0
    1.5810    2.5790    0.0000 C   0  0
   -0.0680   -0.2790    0.0000 C   0  0
   -0.7830    0.1340    0.0000 O   0  0
   -1.4970   -0.2790    0.0000 C   0  0
   -1.4970   -1.1040    0.0000 C   0  0
   -0.7830   -1.5160    0.0000 C   0  0
   -0.0680   -1.1040    0.0000 N   0  0
    0.7570   -1.1040    0.0000 C   0  0
    1.3400   -1.6870    0.0000 O   0  0
   -0.7830   -2.3410    0.0000 C   0  0
   -0.0680   -2.7540    0.0000 O   0  0
   -1.4970   -2.7540    0.0000 O   0  0
   -2.2120   -1.5160    0.0000 C   0  0
   -2.9260   -1.1040    0.0000 S   0  0
   -3.6410   -1.5160    0.0000 C   0  0
   -4.3940   -1.1810    0.0000 N   0  0
   -4.9460   -1.7940    0.0000 N   0  0
   -4.5340   -2.5080    0.0000 N   0  0
   -3.7270   -2.3370    0.0000 N   0  0
   -3.1140   -2.8890    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 18  1  0
  3 24  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 29  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 26 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 35  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04342

> <Synonyms>
7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

> <Canonical_Smiles>
COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
38278

> <Molecular_Formula>
C20H20N6O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.10125

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
    1.3520   -0.2200    0.0000 C   0  0
    0.5710    0.0460    0.0000 C   0  0
    1.0660   -0.6140    0.0000 O   0  0
    0.5710    0.8710    0.0000 O   0  0
   -0.2130    1.1260    0.0000 C   0  0
   -0.6980    0.4590    0.0000 C   0  0
   -1.5230    0.4590    0.0000 O   0  0
   -0.2130   -0.2090    0.0000 C   0  0
   -0.2250   -1.0340    0.0000 O   0  0
   -0.6890   -0.8830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04346

> <Synonyms>
(2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran

> <Origin>
Drug

> <PreferredName>
(2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran

> <Canonical_Smiles>
CC1(O)OCC(O)C1(O)O

> <MMDid>
38279

> <Molecular_Formula>
C5H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.052825

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.1790   -1.7530    0.0000 O   0  0
   -0.1790   -0.9280    0.0000 C   0  0
    0.5360   -0.5160    0.0000 C   0  0
    0.5360    0.3090    0.0000 C   0  0
   -0.1790    0.7220    0.0000 C   0  0
   -0.8930    0.3090    0.0000 C   0  0
   -1.6080    0.7220    0.0000 O   0  0
   -0.8930   -0.5160    0.0000 C   0  0
   -1.6080   -0.9280    0.0000 O   0  0
    1.2500    0.7220    0.0000 C   0  0
    1.2500    1.5470    0.0000 O   0  0
    1.9650    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04347

> <Synonyms>
3-Dehydroshikimate

> <Origin>
Drug

> <PreferredName>
3-Dehydroshikimate

> <Canonical_Smiles>
OC1CC(C=C(O)C1O)C(=O)O

> <MMDid>
38280

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210911002D

 48 51  0  0  1  0            999 V2000
    5.7990   -0.4390    0.0000 O   0  0
    7.0670   -3.6790    0.0000 O   0  0
   10.3440   -2.6020    0.0000 O   0  0
    8.5460   -1.6160    0.0000 O   0  0
    3.6790   -3.4130    0.0000 O   0  0
    5.2360    0.6440    0.0000 O   0  0
    2.0000    2.9950    0.0000 O   0  0
    3.7230    2.8140    0.0000 O   0  0
    7.6260    5.6660    0.0000 O   0  0
    8.8300   -0.4320    0.0000 N   0  0
    5.9770   -2.3330    0.0000 N   0  0
    8.6210   -2.4210    0.0000 N   0  0
    5.9410   -0.9380    0.0000 N   0  0
    3.8600   -1.6910    0.0000 N   0  0
    4.6320   -5.5780    0.0000 N   0  0
    3.0690   -5.1600    0.0000 N   0  0
    8.0950    2.7030    0.0000 N   0  0
    8.7160    4.3200    0.0000 N   0  0
    7.0060    4.0490    0.0000 N   0  0
    9.6400   -1.0190    0.0000 C   0  0  2  0  0  0
    7.6880   -2.0620    0.0000 C   0  0  1  0  0  0
   10.4480   -0.4320    0.0000 C   0  0
    7.1800   -1.2020    0.0000 C   0  0
   10.1400    0.5190    0.0000 C   0  0
    6.1940   -1.3580    0.0000 C   0  0  1  0  0  0
    9.1400    0.5190    0.0000 C   0  0
    5.2000   -2.9630    0.0000 C   0  0  1  0  0  0
    6.9110   -2.6920    0.0000 C   0  0
    9.5350   -2.0140    0.0000 C   0  0
    7.9170   -0.8380    0.0000 C   0  0
    6.8540   -0.5310    0.0000 C   0  0  2  0  0  0
    5.3560   -3.9500    0.0000 C   0  0
    4.2660   -2.6040    0.0000 C   0  0
    6.6980    0.4560    0.0000 C   0  0
    4.2180   -0.7570    0.0000 C   0  0  2  0  0  0
    5.1320   -0.3500    0.0000 C   0  0
    4.5790   -4.5800    0.0000 C   0  0
    3.4090   -0.1690    0.0000 C   0  0
    7.4750    1.0860    0.0000 C   0  0
    3.5140    0.8250    0.0000 C   0  0
    7.3180    2.0730    0.0000 C   0  0
    3.6130   -4.3210    0.0000 C   0  0
    2.7040    1.4130    0.0000 C   0  0
    3.6980   -5.9370    0.0000 C   0  0
    2.8090    2.4080    0.0000 C   0  0
    7.9390    3.6900    0.0000 C   0  0
    8.5600    5.3070    0.0000 C   0  0
    9.3370    5.9370    0.0000 C   0  0
 25  1  1  6
  2 28  2  0
  3 29  2  0
  4 30  2  0
  5 33  2  0
  6 36  2  0
  7 45  1  0
  8 45  2  0
  9 47  2  0
 10 20  1  0
 10 26  1  0
 10 30  1  0
 11 25  1  0
 11 27  1  0
 11 28  1  0
 21 12  1  6
 12 29  1  0
 13 31  1  0
 13 36  1  0
 14 33  1  0
 14 35  1  0
 15 37  1  0
 15 44  1  0
 16 42  1  0
 16 44  2  0
 17 41  1  0
 17 46  2  0
 18 46  1  0
 18 47  1  0
 19 46  1  0
 20 22  1  6
 20 29  1  0
 21 23  1  0
 21 28  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 27 32  1  1
 27 33  1  0
 30 31  1  0
 31 34  1  1
 32 37  1  0
 34 39  1  0
 35 36  1  0
 35 38  1  1
 37 42  2  0
 38 40  1  0
 39 41  1  0
 40 43  1  0
 43 45  1  0
 47 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04350

> <Synonyms>
Argadin

> <Origin>
Drug

> <PreferredName>
Argadin

> <Canonical_Smiles>
CC(=O)N\C(=N\CCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)N3[C@H](O)C[C@H](NC(=O)[C@H]4CCCN4C1=O)C3=O)\N

> <MMDid>
38281

> <Molecular_Formula>
C29H42N10O9

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
10

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
674.313625

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
   -1.4290   -0.5500    0.0000 O   0  5
   -1.4290    0.2750    0.0000 C   0  0
   -2.1430    0.6880    0.0000 O   0  0
   -0.7140    0.6880    0.0000 C   0  0
    0.0000    0.2750    0.0000 C   0  0
    0.7140    0.6880    0.0000 C   0  0
    1.4290    0.2750    0.0000 C   0  0
    1.4290   -0.5500    0.0000 O   0  5
    2.1430    0.6880    0.0000 O   0  0
    0.0000   -0.5500    0.0000 C   0  0
    0.7140   -0.9620    0.0000 O   0  5
   -0.7140   -0.9620    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  CHG  3   1  -1   8  -1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04351

> <Synonyms>
Aconitate Ion

> <Origin>
Drug

> <PreferredName>
Aconitate Ion

> <Canonical_Smiles>
[O-]C(=O)C\C(=C\C(=O)[O-])\C(=O)[O-]

> <MMDid>
38282

> <Molecular_Formula>
C6H3O6

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
170.991318

$$$$

  SciTegic01210911002D

 50 52  0  0  1  0            999 V2000
    1.8910    4.9990    0.0000 C   0  0
    2.6760    4.6960    0.0000 C   0  0
    3.5090    4.6620    0.0000 C   0  0
    2.6410    5.5350    0.0000 C   0  0
    2.6440    3.8500    0.0000 O   0  0
    2.0490    3.2740    0.0000 C   0  0
    1.7040    3.9980    0.0000 O   0  0
    1.8260    2.4940    0.0000 N   0  0
    1.0520    2.2630    0.0000 C   0  0
    0.3120    2.5990    0.0000 C   0  0
    0.1360    3.3810    0.0000 C   0  0
    0.8490    3.7580    0.0000 C   0  0
    0.8780    4.5990    0.0000 C   0  0
    0.1980    5.0330    0.0000 C   0  0
   -0.5260    4.6470    0.0000 C   0  0
   -0.5560    3.8100    0.0000 C   0  0
    0.7540    1.5020    0.0000 C   0  0
    1.3740    1.0430    0.0000 O   0  0
    0.2190    0.8580    0.0000 C   0  0
    0.4390    0.0390    0.0000 C   0  0
    1.2790   -0.1300    0.0000 C   0  0
    1.9730    0.4080    0.0000 C   0  0
    2.5760   -0.1570    0.0000 C   0  0
    3.3700    0.0570    0.0000 C   0  0
    3.5700    0.8460    0.0000 C   0  0
    2.9720    1.4400    0.0000 C   0  0
    2.1990    1.2260    0.0000 C   0  0
   -0.3090   -0.3030    0.0000 C   0  0
   -1.0270    0.0800    0.0000 O   0  0
   -0.3380   -1.1170    0.0000 N   0  0
   -1.0470   -1.5340    0.0000 C   0  0
   -1.7730   -1.1400    0.0000 C   0  0
   -2.4870   -1.5540    0.0000 C   0  0
   -3.2010   -1.1410    0.0000 C   0  0
   -3.2000   -0.3160    0.0000 N   0  0
   -3.9150   -1.5540    0.0000 O   0  0
   -1.0820   -2.3590    0.0000 C   0  0
   -0.2940   -2.5950    0.0000 O   0  0
   -1.7850   -2.7870    0.0000 N   0  0
   -1.8000   -3.6100    0.0000 C   0  0
   -2.4980   -4.0420    0.0000 C   0  0
   -2.5110   -4.8640    0.0000 C   0  0
   -3.2220   -5.2750    0.0000 C   0  0
   -3.2210   -6.1020    0.0000 C   0  0
   -2.5040   -6.5150    0.0000 C   0  0
   -1.7940   -6.1030    0.0000 C   0  0
   -1.8000   -5.2800    0.0000 C   0  0
   -1.0800   -4.0130    0.0000 C   0  0
   -0.2790   -3.7980    0.0000 N   0  0
   -0.8350   -4.8080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 28  1  0
 21 22  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 48  1  0
 41 42  1  0
 42 43  1  0
 42 47  2  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 48 49  1  0
 48 50  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04353

> <Synonyms>
{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester

> <Origin>
Drug

> <PreferredName>
{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester

> <Canonical_Smiles>
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N

> <MMDid>
38283

> <Molecular_Formula>
C38H47N5O7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
685.34755

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    1.7520    0.9000    0.0000 N   0  0
    1.0380    0.4880    0.0000 C   0  0
    0.3230    0.9000    0.0000 N   0  0
   -0.3910    0.4880    0.0000 C   0  0
   -1.1760    0.7420    0.0000 C   0  0
   -1.6610    0.0750    0.0000 C   0  0
   -1.1760   -0.5920    0.0000 N   0  0
   -0.3910   -0.3380    0.0000 C   0  0
    0.3230   -0.7500    0.0000 C   0  0
    0.3230   -1.5750    0.0000 O   0  0
    1.0380   -0.3380    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04356

> <Synonyms>
9-Deazaguanine

> <Origin>
Drug

> <PreferredName>
9-Deazaguanine

> <Canonical_Smiles>
NC1=Nc2cc[nH]c2C(=O)N1

> <MMDid>
38284

> <Molecular_Formula>
C6H6N4O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.054161

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    3.8210   -2.0620    0.0000 N   0  0
    3.1060   -1.6500    0.0000 C   0  0
    3.1060   -0.8250    0.0000 N   0  0
    2.3920   -0.4120    0.0000 C   0  0
    2.3920    0.4120    0.0000 O   0  0
    1.6780   -0.8250    0.0000 C   0  0
    0.9630   -0.4120    0.0000 N   0  0
    0.2480   -0.8250    0.0000 C   0  0
   -0.4660   -0.4120    0.0000 C   0  0
   -0.4660    0.4120    0.0000 N   0  0
   -1.1800    0.8250    0.0000 C   0  0
   -1.1800    1.6500    0.0000 C   0  0
   -1.8950    2.0620    0.0000 C   0  0
   -2.6090    1.6500    0.0000 C   0  0
   -2.6090    0.8250    0.0000 C   0  0
   -1.8950    0.4120    0.0000 C   0  0
   -3.3240    2.0620    0.0000 C   0  0
   -4.0380    1.6500    0.0000 O   0  0
   -3.3240    2.8880    0.0000 O   0  0
    0.2480   -1.6500    0.0000 C   0  0
    0.9630   -2.0620    0.0000 N   0  0
    1.6780   -1.6500    0.0000 C   0  0
    2.3920   -2.0620    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2 23  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 22  2  0
  7  8  2  0
  8  9  1  0
  8 20  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
M  CHG  1  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04357

> <Synonyms>
Pteric Acid

> <Origin>
Drug

> <PreferredName>
Pteric Acid

> <Canonical_Smiles>
Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)O)cnc2[nH+]1

> <MMDid>
38285

> <Molecular_Formula>
C14H13N6O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
313.105463

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
   -0.9530   -0.4120    0.0000 O   0  0
   -0.2380    0.0000    0.0000 S   0  0
   -0.6510    0.7140    0.0000 O   0  0
    0.1740   -0.7140    0.0000 O   0  0
    0.4760    0.4120    0.0000 C   0  0
    1.1910    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04359

> <Synonyms>
Vinylsulphonic Acid

> <Origin>
Drug

> <PreferredName>
Vinylsulphonic Acid

> <Canonical_Smiles>
OS(=O)(=O)C=C

> <MMDid>
38286

> <Molecular_Formula>
C2H4O3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
107.988116

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    2.0350   -0.7140    0.0000 O   0  0
    1.6230    0.0000    0.0000 B   0  0
    2.0350    0.7140    0.0000 O   0  0
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 S   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 C   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04360

> <Synonyms>
Benzo[B]Thiophene-2-Boronic Acid

> <Origin>
Drug

> <PreferredName>
Benzo[B]Thiophene-2-Boronic Acid

> <Canonical_Smiles>
OB(O)c1cc2ccccc2s1

> <MMDid>
38287

> <Molecular_Formula>
C8H7BO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.029613

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.7140    0.1380    0.0000 C   0  0
    0.0000   -0.2750    0.0000 N   0  0
   -0.7140    0.1380    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04361

> <Synonyms>
Methylhydrazine

> <Origin>
Drug

> <PreferredName>
Methylhydrazine

> <Canonical_Smiles>
CN=N

> <MMDid>
38288

> <Molecular_Formula>
CH4N2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
44.037448

$$$$

  SciTegic01210911002D

 38 41  0  0  1  0            999 V2000
    4.8120   -0.1820    0.0000 C   0  0
    4.0580    0.1530    0.0000 C   0  0
    3.8860    0.9600    0.0000 N   0  0
    3.0660    1.0460    0.0000 C   0  0
    2.7300    0.2930    0.0000 S   0  0
    3.3430   -0.2590    0.0000 C   0  0
    3.2570   -1.0800    0.0000 C   0  0
    2.5030   -1.4150    0.0000 C   0  0
    2.4170   -2.2360    0.0000 O   0  0
    1.6640   -2.5720    0.0000 P   0  0
    1.9990   -3.3250    0.0000 O   0  0
    1.3280   -1.8180    0.0000 O   0  5
    0.9100   -2.9070    0.0000 O   0  0
    0.2420   -2.4220    0.0000 P   0  0
   -0.2420   -3.0900    0.0000 O   0  0
    0.7270   -1.7550    0.0000 O   0  5
   -0.4250   -1.9370    0.0000 O   0  0
   -0.3390   -1.1170    0.0000 C   0  0
   -1.0060   -0.6320    0.0000 C   0  0
   -1.0060    0.1930    0.0000 O   0  0
   -1.7910    0.4480    0.0000 C   0  0
   -2.2760   -0.2190    0.0000 C   0  0
   -3.1010   -0.2190    0.0000 O   0  0
   -1.7910   -0.8870    0.0000 C   0  0
   -2.0460   -1.6710    0.0000 O   0  0
   -2.0460    1.2330    0.0000 N   0  0
   -1.5610    1.9000    0.0000 C   0  0
   -2.0460    2.5680    0.0000 N   0  0
   -2.8300    2.3130    0.0000 C   0  0
   -3.5450    2.7250    0.0000 C   0  0
   -3.5450    3.5500    0.0000 N   0  0
   -4.2590    2.3130    0.0000 N   0  0
   -4.2590    1.4880    0.0000 C   0  0
   -3.5450    1.0750    0.0000 N   0  0
   -2.8300    1.4880    0.0000 C   0  0
    2.6530    1.7610    0.0000 C   0  0
    1.8280    1.7610    0.0000 O   0  5
    3.0660    2.4750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  2  0
  3  4  2  0
  4  5  1  0
  4 36  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  2  0
M  CHG  3  12  -1  16  -1  37  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04362

> <Synonyms>
Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

> <Canonical_Smiles>
Cc1nc(sc1CCOP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2O)n3cnc4c(N)ncnc34)C(=O)[O-]

> <MMDid>
38289

> <Molecular_Formula>
C17H19N6O12P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
593.024047

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
   -0.3860   -3.3060    0.0000 C   0  0
    0.4230   -3.2930    0.0000 C   0  0
    0.7160   -2.5940    0.0000 C   0  0
    1.5240   -2.3790    0.0000 C   0  0
    2.2570   -2.7730    0.0000 C   0  0
    1.5840   -1.5620    0.0000 C   0  0
    2.3830   -0.9810    0.0000 O   0  0
    0.7500   -1.3190    0.0000 N   0  0
    0.2230   -1.9460    0.0000 C   0  0
   -0.6650   -1.7570    0.0000 C   0  0
   -1.1930   -1.0240    0.0000 C   0  0
   -0.9060   -0.2420    0.0000 N   0  0
   -1.5600    0.3270    0.0000 C   0  0
   -1.3630    1.2510    0.0000 C   0  0
   -0.5270    1.6920    0.0000 C   0  0
    0.2130    1.2730    0.0000 N   0  0
    0.8720    1.7640    0.0000 C   0  0
    1.6050    1.2850    0.0000 C   0  0
    1.2700    0.5360    0.0000 C   0  0
    1.9850    0.1600    0.0000 N   0  0
    1.8760   -0.6590    0.0000 C   0  0
    2.4870   -1.4990    0.0000 O   0  0
    0.9920   -0.7020    0.0000 C   0  0
    0.6140   -0.1240    0.0000 C   0  0
    0.0180    0.5210    0.0000 C   0  0
   -0.7550    0.6540    0.0000 C   0  0
    0.7150    0.3160    0.0000 C   0  0
    0.5560    2.5120    0.0000 C   0  0
   -0.2740    2.4660    0.0000 C   0  0
   -0.8660    2.9830    0.0000 C   0  0
    1.0100    3.1630    0.0000 C   0  0
    1.8170    3.1100    0.0000 C   0  0
    2.2170    3.8270    0.0000 C   0  0
    1.8030    4.5400    0.0000 O   0  0
    3.0410    3.8250    0.0000 O   0  0
   -2.2210   -0.1440    0.0000 C   0  0
   -2.8640    0.3430    0.0000 C   0  0
   -2.0010   -0.9460    0.0000 C   0  0
   -2.4460   -1.5920    0.0000 C   0  0
   -3.2050   -1.3040    0.0000 C   0  0
   -3.7270   -1.9350    0.0000 C   0  0
   -3.4640   -2.7150    0.0000 O   0  0
   -4.5300   -1.7550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  9  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 38  2  0
 12 13  1  0
 13 14  1  0
 13 36  2  0
 14 15  2  0
 15 16  1  0
 15 29  1  0
 16 17  2  0
 17 18  1  0
 17 28  1  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 27  1  0
 24 25  1  0
 25 26  1  0
 28 29  2  0
 28 31  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04363

> <Synonyms>
Mesobiliverdin Iv Alpha

> <Origin>
Drug

> <PreferredName>
Mesobiliverdin Iv Alpha

> <Canonical_Smiles>
CCC1=C(C)C(=O)N/C/1=C/C2=N\C(=C/c3[nH]c(\C=C\4/NC(=O)C(=C4CC)C)c(CCC(=O)O)c3C)\C(=C2CCC(=O)O)C

> <MMDid>
38290

> <Molecular_Formula>
C33H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.279136

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    2.4050   -0.7390    0.0000 N   0  0
    1.7380   -0.2540    0.0000 C   0  0
    1.7380    0.5710    0.0000 C   0  0
    2.4050    1.0560    0.0000 O   0  0
    0.9530    0.8260    0.0000 C   0  0
    0.4680    0.1580    0.0000 O   0  0
    0.9530   -0.5090    0.0000 C   0  0
    0.6980   -1.2940    0.0000 C   0  0
   -0.1090   -1.4650    0.0000 O   0  0
   -0.3640   -2.2500    0.0000 P   0  0
    0.4210   -2.5050    0.0000 O   0  0
   -1.1480   -1.9950    0.0000 O   0  0
   -0.6190   -3.0340    0.0000 O   0  0
   -1.4260   -3.2060    0.0000 P   0  0
   -1.2540   -4.0130    0.0000 O   0  0
   -1.5970   -2.3990    0.0000 O   0  0
   -2.2330   -3.3780    0.0000 O   0  0
    0.6980    1.6100    0.0000 N   0  0
    1.1830    2.2780    0.0000 C   0  0
    0.6980    2.9450    0.0000 N   0  0
   -0.0870    2.6900    0.0000 C   0  0
   -0.8010    3.1030    0.0000 C   0  0
   -0.8010    3.9280    0.0000 N   0  0
   -1.5160    2.6900    0.0000 N   0  0
   -1.5160    1.8650    0.0000 C   0  0
   -0.8010    1.4530    0.0000 N   0  0
   -0.0870    1.8650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  1  0
 18 27  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 27  2  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04366

> <Synonyms>
3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate

> <Canonical_Smiles>
NC1C(O)C(OC1COP(=O)(O)OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
38291

> <Molecular_Formula>
C10H16N6O9P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.045403

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.6250   -2.9420    0.0000 N   0  0
    0.3010   -2.1830    0.0000 C   0  0
    0.7240   -1.4750    0.0000 N   0  0
    0.1810   -0.8540    0.0000 C   0  0
   -0.5780   -1.1780    0.0000 C   0  0
   -1.2860   -0.7550    0.0000 O   0  0
   -0.5030   -2.0000    0.0000 N   0  0
    0.3650   -0.0490    0.0000 C   0  0
    1.1690    0.1340    0.0000 C   0  0
    1.5270    0.8780    0.0000 C   0  0
    1.1690    1.6210    0.0000 N   0  0
    0.3650    1.8040    0.0000 C   0  0
    0.1810    2.6090    0.0000 O   0  0
   -0.2800    1.2900    0.0000 C   0  0
   -1.0650    1.5450    0.0000 N   0  0
   -1.5500    0.8780    0.0000 C   0  0
   -1.0650    0.2100    0.0000 C   0  0
   -0.2800    0.4650    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  8 18  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 18  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04367

> <Synonyms>
Debromohymenialdisine

> <Origin>
Drug

> <PreferredName>
Debromohymenialdisine

> <Canonical_Smiles>
NC1=N\C(=C\2/CCNC(=O)c3[nH]ccc23)\C(=O)N1

> <MMDid>
38292

> <Molecular_Formula>
C11H11N5O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.091275

$$$$

  SciTegic01210911002D

 23 22  0  0  1  0            999 V2000
    2.2680   -2.5650    0.0000 C   0  0
    1.5530   -2.1520    0.0000 C   0  0
    1.5530   -1.3270    0.0000 C   0  0
    0.8390   -0.9150    0.0000 C   0  0
    0.8390   -0.0900    0.0000 C   0  0
    1.5530    0.3230    0.0000 C   0  0
    2.2680   -0.0900    0.0000 N   0  0
    2.2680   -0.9150    0.0000 O   0  0
    2.9820    0.3230    0.0000 C   0  0
    3.6970   -0.0900    0.0000 O   0  0
    0.1240    0.3230    0.0000 C   0  0
    0.1240    1.1480    0.0000 O   0  0
   -0.5900   -0.0900    0.0000 N   0  0
   -1.3050    0.3230    0.0000 C   0  0
   -2.0190   -0.0900    0.0000 C   0  0
   -2.0190   -0.9150    0.0000 O   0  0
   -2.7340    0.3230    0.0000 N   0  0
   -2.7340    1.1480    0.0000 C   0  0
   -3.4480   -0.0900    0.0000 C   0  0
   -1.3050    1.1480    0.0000 C   0  0
   -2.1300    1.1480    0.0000 C   0  0
   -0.4800    1.1480    0.0000 C   0  0
   -1.3050    1.9730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04368

> <Synonyms>
Bb-3497

> <Origin>
Drug

> <PreferredName>
Bb-3497

> <Canonical_Smiles>
CCCCC(CN(O)C=O)C(=O)NC(C(=O)N(C)C)C(C)(C)C

> <MMDid>
38293

> <Molecular_Formula>
C16H31N3O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.231457

$$$$

  SciTegic01210911002D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 O   0  0
   -0.4470    0.0000    0.0000 B   0  0
    0.0380   -0.6670    0.0000 O   0  0
    0.8220   -0.4120    0.0000 C   0  0
    0.8220    0.4120    0.0000 C   0  0
    0.0380    0.6670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04369

> <Synonyms>
1,3,2-Dioxaborolan-2-Ol

> <Origin>
Drug

> <PreferredName>
1,3,2-Dioxaborolan-2-Ol

> <Canonical_Smiles>
OB1OCCO1

> <MMDid>
38294

> <Molecular_Formula>
C2H5BO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
87.036807

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    2.8220   -2.5680    0.0000 C   0  0
    2.1080   -2.1550    0.0000 O   0  0
    2.1080   -1.3300    0.0000 C   0  0
    2.8220   -0.9180    0.0000 C   0  0
    2.8220   -0.0930    0.0000 C   0  0
    2.1080    0.3200    0.0000 C   0  0
    1.3930   -0.0930    0.0000 C   0  0
    1.3930   -0.9180    0.0000 C   0  0
    0.6790    0.3200    0.0000 N   0  0
    0.6790    1.1450    0.0000 C   0  0
   -0.0360    1.5570    0.0000 C   0  0
   -0.7500    1.1450    0.0000 C   0  0
   -1.5350    1.4000    0.0000 C   0  0
   -2.0200    0.7320    0.0000 C   0  0
   -1.5350    0.0650    0.0000 S   0  0
   -0.7500    0.3200    0.0000 C   0  0
   -0.0360   -0.0930    0.0000 S   0  0
    0.2080   -0.8810    0.0000 O   0  0
   -0.2790   -0.8810    0.0000 O   0  0
   -2.8450    0.7320    0.0000 S   0  0
   -2.8450   -0.0930    0.0000 N   0  0
   -2.8450    1.5570    0.0000 O   0  0
   -3.6700    0.7320    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  2  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04371

> <Synonyms>
AL6528

> <Origin>
Drug

> <PreferredName>
AL6528

> <Canonical_Smiles>
COc1cccc(c1)N2C=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N

> <MMDid>
38295

> <Molecular_Formula>
C13H12N2O5S3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.990836

$$$$

  SciTegic01210911002D

 54 53  0  0  1  0            999 V2000
   14.0020   -0.7340    0.0000 C   0  0
   13.2820   -1.1360    0.0000 C   0  0
   12.5730   -0.7130    0.0000 C   0  0
   11.8530   -1.1150    0.0000 C   0  0
   11.1450   -0.6920    0.0000 C   0  0
   10.4240   -1.0940    0.0000 C   0  0
    9.7160   -0.6710    0.0000 C   0  0
    8.9950   -1.0730    0.0000 C   0  0
    8.2870   -0.6500    0.0000 C   0  0
    7.5670   -1.0520    0.0000 C   0  0
    6.8580   -0.6290    0.0000 C   0  0
    6.1380   -1.0300    0.0000 C   0  0
    5.4300   -0.6080    0.0000 C   0  0
    4.7090   -1.0090    0.0000 C   0  0
    4.0010   -0.5860    0.0000 C   0  0
    3.2800   -0.9880    0.0000 C   0  0
    2.5720   -0.5650    0.0000 C   0  0
    1.8520   -0.9670    0.0000 C   0  0
    1.8390   -1.7920    0.0000 O   0  0
    1.1430   -0.5440    0.0000 O   0  0
    0.4230   -0.9460    0.0000 C   0  0
   -0.2860   -0.5230    0.0000 C   0  0
   -0.2730    0.3020    0.0000 C   0  0
   -0.9820    0.7250    0.0000 O   0  0
   -0.9700    1.5500    0.0000 P   0  0
   -1.7940    1.5620    0.0000 O   0  0
   -0.1450    1.5380    0.0000 O   0  5
   -0.9570    2.3750    0.0000 O   0  0
   -0.2370    2.7770    0.0000 C   0  0
   -0.2250    3.6020    0.0000 C   0  0
    0.4960    4.0040    0.0000 N   0  3
    0.0940    4.7240    0.0000 C   0  0
    0.8980    3.2830    0.0000 C   0  0
    1.2160    4.4050    0.0000 C   0  0
   -1.0060   -0.9250    0.0000 O   0  0
   -1.7140   -0.5020    0.0000 C   0  0
   -1.7020    0.3230    0.0000 O   0  0
   -2.4350   -0.9040    0.0000 C   0  0
   -3.1430   -0.4810    0.0000 C   0  0
   -3.8640   -0.8820    0.0000 C   0  0
   -4.5720   -0.4600    0.0000 C   0  0
   -5.2920   -0.8610    0.0000 C   0  0
   -6.0010   -0.4380    0.0000 C   0  0
   -6.7210   -0.8400    0.0000 C   0  0
   -7.4300   -0.4170    0.0000 C   0  0
   -8.1500   -0.8190    0.0000 C   0  0
   -8.8580   -0.3960    0.0000 C   0  0
   -9.5790   -0.7980    0.0000 C   0  0
  -10.2870   -0.3750    0.0000 C   0  0
  -11.0080   -0.7770    0.0000 C   0  0
  -11.7160   -0.3540    0.0000 C   0  0
  -12.4360   -0.7560    0.0000 C   0  0
  -13.1450   -0.3320    0.0000 C   0  0
  -13.8650   -0.7340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  2  27  -1  31   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04372

> <Synonyms>
Di-Linoleoyl-3-Sn-Phosphatidylcholine

> <Origin>
Drug

> <PreferredName>
Di-Linoleoyl-3-Sn-Phosphatidylcholine

> <Canonical_Smiles>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <MMDid>
38296

> <Molecular_Formula>
C44H80NO8P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
781.562156

$$$$

  SciTegic01210911002D

 39 41  0  0  1  0            999 V2000
   -0.6230   -3.3850    0.0000 C   0  0
    0.0920   -2.9720    0.0000 C   0  0
    0.8060   -3.3850    0.0000 C   0  0
    0.0920   -2.1470    0.0000 C   0  0
   -0.6230   -1.7350    0.0000 C   0  0
   -0.6230   -0.9100    0.0000 C   0  0
    0.0920   -0.4970    0.0000 C   0  0
    0.8060   -0.9100    0.0000 O   0  0
    0.0920    0.3280    0.0000 C   0  0
   -0.6230    0.7400    0.0000 C   0  0
   -0.6230    1.5650    0.0000 C   0  0
    0.0920    1.9780    0.0000 C   0  0
    0.0920    2.8030    0.0000 C   0  0
   -0.6230    3.2150    0.0000 C   0  0
   -1.3370    2.8030    0.0000 C   0  0
   -1.3370    1.9780    0.0000 C   0  0
    0.8060    0.7400    0.0000 N   0  0
    0.8060    1.5650    0.0000 C   0  0
    0.3940    2.2800    0.0000 O   0  0
    1.5200    1.9780    0.0000 C   0  0
    1.5200    2.8030    0.0000 O   0  0
    2.2350    3.2150    0.0000 C   0  0
    2.9500    2.8030    0.0000 C   0  0
    2.9500    1.9780    0.0000 C   0  0
    3.6640    3.2150    0.0000 C   0  0
    3.6640    4.0400    0.0000 C   0  0
    2.9500    4.4530    0.0000 C   0  0
    2.2350    4.0400    0.0000 C   0  0
    1.5200    4.4530    0.0000 C   0  0
   -1.3370   -2.1470    0.0000 N   0  0
   -1.3370   -2.9720    0.0000 C   0  0
   -0.9250   -3.6870    0.0000 O   0  0
   -2.0520   -3.3850    0.0000 C   0  0
   -2.7660   -2.9720    0.0000 C   0  0
   -3.4810   -3.3850    0.0000 C   0  0
   -3.4810   -4.2100    0.0000 C   0  0
   -2.7660   -4.6220    0.0000 C   0  0
   -2.7660   -5.4470    0.0000 N   0  0
   -2.0520   -4.2100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 39  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04373

> <Synonyms>
4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

> <Origin>
Drug

> <PreferredName>
4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

> <Canonical_Smiles>
CC(C)CC(CC(O)C(Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3

> <MMDid>
38297

> <Molecular_Formula>
C32H41N3O4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.309707

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
   -1.1650   -3.1980    0.0000 C   0  0
   -1.2760   -2.3800    0.0000 C   0  0
   -0.6240   -1.8750    0.0000 C   0  0
   -0.7350   -1.0580    0.0000 C   0  0
   -0.0830   -0.5530    0.0000 C   0  0
   -0.1940    0.2650    0.0000 C   0  0
   -0.9580    0.5770    0.0000 C   0  0
   -1.6100    0.0720    0.0000 C   0  0
   -2.3730    0.3840    0.0000 C   0  0
   -3.0260   -0.1210    0.0000 C   0  0
   -3.7890    0.1920    0.0000 C   0  0
    0.4580    0.7700    0.0000 S   0  0
    1.2220    0.4580    0.0000 C   0  0
    1.4180   -0.3440    0.0000 N   0  0
    2.2410   -0.4050    0.0000 N   0  0
    2.5530    0.3590    0.0000 N   0  0
    1.9240    0.8920    0.0000 C   0  0
    1.9850    1.7140    0.0000 C   0  0
    1.3030    2.1790    0.0000 O   0  0
    2.7280    2.0730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 12  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 13 17  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04374

> <Synonyms>
4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

> <Origin>
Drug

> <PreferredName>
4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

> <Canonical_Smiles>
CCCCCC(CCCCC)Sc1nn[nH]c1C(=O)O

> <MMDid>
38298

> <Molecular_Formula>
C14H25N3O2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.166748

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
   -2.6200    0.0120    0.0000 C   0  0
   -2.6200    0.8380    0.0000 N   0  0
   -1.9050    1.2500    0.0000 C   0  0
   -1.1910    0.8380    0.0000 C   0  0
   -0.4760    1.2500    0.0000 N   0  0
    0.2380    0.8380    0.0000 C   0  0
    0.2380    0.0120    0.0000 C   0  0
    0.9530   -0.4000    0.0000 C   0  0
    1.6670    0.0120    0.0000 C   0  0
    1.6670    0.8380    0.0000 C   0  0
    0.9530    1.2500    0.0000 C   0  0
    2.3820   -0.4000    0.0000 C   0  0
    3.0960    0.0120    0.0000 O   0  0
    2.3820   -1.2250    0.0000 N   0  0
    3.0960   -1.6380    0.0000 C   0  0
    3.0960   -2.4620    0.0000 C   0  0
    3.8100   -2.8750    0.0000 C   0  0
    3.8100   -3.7000    0.0000 C   0  0
    3.0960   -4.1120    0.0000 O   0  0
    4.5250   -4.1120    0.0000 O   0  0
    3.8100   -1.2250    0.0000 C   0  0
    3.8100   -0.4000    0.0000 O   0  0
    4.5250   -1.6380    0.0000 O   0  0
   -1.9050    2.0750    0.0000 C   0  0
   -2.6200    2.4880    0.0000 N   0  0
   -3.3340    2.0750    0.0000 C   0  0
   -3.3340    1.2500    0.0000 C   0  0
   -4.0490    0.8380    0.0000 C   0  0
   -4.0490    0.0120    0.0000 O   0  0
   -4.7630    1.2500    0.0000 N   0  0
   -4.7630    2.0750    0.0000 C   0  0
   -4.0490    2.4880    0.0000 N   0  0
   -5.4780    2.4880    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 27  1  0
  3  4  1  0
  3 24  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 32  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04375

> <Synonyms>
5-Methyl-5,6,7,8-Tetrahydrofolic Acid

> <Origin>
Drug

> <PreferredName>
5-Methyl-5,6,7,8-Tetrahydrofolic Acid

> <Canonical_Smiles>
CN1C(CNc2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O)CNC3=C1C(=O)NC(=N3)N

> <MMDid>
38299

> <Molecular_Formula>
C20H25N7O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.186633

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
   -0.8020    1.2840    0.0000 C   0  0
   -0.0520    0.8250    0.0000 C   0  0
    0.6850    1.1820    0.0000 C   0  0
    0.3140    1.8220    0.0000 O   0  0
    1.3620    0.8360    0.0000 C   0  0
    1.3600    1.7430    0.0000 O   0  0
    0.7620    2.4180    0.0000 C   0  0
   -0.1140    2.2900    0.0000 C   0  0
    0.6000    3.2450    0.0000 O   0  0
    1.3620    0.0020    0.0000 C   0  0
    0.6230   -0.4260    0.0000 C   0  0
    0.7820   -1.2160    0.0000 C   0  0
    0.2510   -1.8420    0.0000 C   0  0
    0.4750   -2.6200    0.0000 C   0  0
    1.2960   -2.6980    0.0000 O   0  0
   -0.5530   -1.8200    0.0000 C   0  0
   -1.1100   -1.1500    0.0000 C   0  0
   -1.4000   -1.9820    0.0000 O   0  0
   -0.8810   -0.3860    0.0000 C   0  0
   -1.6080    0.1100    0.0000 C   0  0
   -2.2540   -0.3680    0.0000 C   0  0
   -3.0440   -0.0540    0.0000 C   0  0
   -1.9850   -1.1470    0.0000 C   0  0
   -2.5760   -1.7460    0.0000 O   0  0
   -0.0980   -0.0100    0.0000 C   0  0
   -0.8140    0.4120    0.0000 O   0  0
    2.0880    0.4210    0.0000 C   0  0
    2.6570    1.0340    0.0000 C   0  0
    2.6720   -0.1600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 10  1  0
  5 27  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 27  1  0
 11 12  1  0
 11 25  1  0
 12 13  2  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 23  1  0
 19 20  1  0
 19 25  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04376

> <Synonyms>
13-Acetylphorbol

> <Origin>
Drug

> <PreferredName>
13-Acetylphorbol

> <Canonical_Smiles>
CC1C(O)C2(OC(=O)C)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C

> <MMDid>
38300

> <Molecular_Formula>
C22H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.199155

$$$$

  SciTegic01210911002D

 39 41  0  0  1  0            999 V2000
   -0.5860   -3.4060    0.0000 C   0  0
    0.1280   -2.9930    0.0000 C   0  0
    0.8430   -3.4060    0.0000 C   0  0
    0.1280   -2.1680    0.0000 C   0  0
   -0.5860   -1.7560    0.0000 C   0  0
   -0.5860   -0.9310    0.0000 C   0  0
    0.1280   -0.5180    0.0000 C   0  0
    0.8430   -0.9310    0.0000 O   0  0
    0.1280    0.3070    0.0000 C   0  0
   -0.5860    0.7190    0.0000 C   0  0
   -0.5860    1.5440    0.0000 C   0  0
    0.1280    1.9570    0.0000 C   0  0
    0.1280    2.7820    0.0000 C   0  0
   -0.5860    3.1940    0.0000 C   0  0
   -1.3010    2.7820    0.0000 C   0  0
   -1.3010    1.9570    0.0000 C   0  0
    0.8430    0.7190    0.0000 N   0  0
    0.8430    1.5440    0.0000 C   0  0
    0.4300    2.2590    0.0000 O   0  0
    1.5570    1.9570    0.0000 C   0  0
    1.5570    2.7820    0.0000 O   0  0
    2.2720    3.1940    0.0000 C   0  0
    2.9860    2.7820    0.0000 C   0  0
    2.9860    1.9570    0.0000 C   0  0
    3.7010    3.1940    0.0000 C   0  0
    3.7010    4.0190    0.0000 C   0  0
    2.9860    4.4320    0.0000 C   0  0
    2.2720    4.0190    0.0000 C   0  0
    1.5570    4.4320    0.0000 C   0  0
   -1.3010   -2.1680    0.0000 N   0  0
   -1.3010   -2.9930    0.0000 C   0  0
   -0.8880   -3.7080    0.0000 O   0  0
   -2.0150   -3.4060    0.0000 C   0  0
   -2.7300   -2.9930    0.0000 C   0  0
   -3.4440   -3.4060    0.0000 C   0  0
   -3.4440   -4.2310    0.0000 C   0  0
   -4.1590   -4.6430    0.0000 N   0  0
   -2.7300   -4.6430    0.0000 C   0  0
   -2.0150   -4.2310    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 30  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 28  2  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 39  2  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04378

> <Synonyms>
3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

> <Origin>
Drug

> <PreferredName>
3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

> <Canonical_Smiles>
CC(C)CC(CC(O)C(Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3

> <MMDid>
38301

> <Molecular_Formula>
C32H41N3O4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.309707

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -1.0120   -0.9280    0.0000 C   0  0
   -0.2980   -0.5160    0.0000 C   0  0
    0.4170   -0.9280    0.0000 N   0  0
    1.1310   -0.5160    0.0000 C   0  0
    0.4170   -1.7530    0.0000 C   0  0
    1.1310   -2.1660    0.0000 O   0  0
   -0.2980    0.3090    0.0000 C   0  0
    0.4170    0.7220    0.0000 C   0  0
    0.4170    1.5470    0.0000 C   0  0
   -0.2980    1.9590    0.0000 C   0  0
   -1.0120    1.5470    0.0000 C   0  0
   -1.0120    0.7220    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04379

> <Synonyms>
N-Methyl-N-(Methylbenzyl)Formamide

> <Origin>
Drug

> <PreferredName>
N-Methyl-N-(Methylbenzyl)Formamide

> <Canonical_Smiles>
CC(N(C)C=O)c1ccccc1

> <MMDid>
38302

> <Molecular_Formula>
C10H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.099714

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    4.2690   -1.3100    0.0000 O   0  5
    6.0010   -1.3100    0.0000 O   0  0
    6.8670   -0.8100    0.0000 O   0  0
    3.4030   -0.8100    0.0000 O   0  0
    6.0010    0.6900    0.0000 N   0  0
    4.2690    0.6900    0.0000 N   0  0
    7.7330    0.6900    0.0000 N   0  0
    2.5370    0.6900    0.0000 N   0  0
    5.1350    0.1900    0.0000 C   0  0
    5.1350   -0.8100    0.0000 C   0  0
    6.8670    0.1900    0.0000 C   0  0
    3.4030    0.1900    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 11  2  0
  4 12  2  0
  5  9  1  0
  5 11  1  0
  6  9  1  0
  6 12  1  0
  7 11  1  0
  8 12  1  0
  9 10  1  0
M  CHG  1   1  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04380

> <Synonyms>
Diureido-Acetate

> <Origin>
Drug

> <PreferredName>
Diureido-Acetate

> <Canonical_Smiles>
NC(=O)NC(NC(=O)N)C(=O)[O-]

> <MMDid>
38303

> <Molecular_Formula>
C4H7N4O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
175.046182

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    1.4290    0.1650    0.0000 C   0  0
    0.7140   -0.2480    0.0000 C   0  0
    0.0000    0.1650    0.0000 C   0  0
   -0.7140   -0.2480    0.0000 C   0  0
   -1.4290    0.1650    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04381

> <Synonyms>
Crotonaldehyde

> <Origin>
Drug

> <PreferredName>
Crotonaldehyde

> <Canonical_Smiles>
C\C=C\C=O

> <MMDid>
38304

> <Molecular_Formula>
C4H6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
70.041865

$$$$

  SciTegic01210911002D

  7  6  0  0  1  0            999 V2000
    4.5980   -1.1900    0.0000 O   0  0
    4.5980    0.8100    0.0000 N   0  0
    2.8660    0.8100    0.0000 C   0  0
    3.7320    0.3100    0.0000 C   0  0  1  0  0  0
    3.7320   -0.6900    0.0000 C   0  0
    2.0000    0.3100    0.0000 C   0  0
    2.8660    1.8100    0.0000 C   0  0
  1  5  1  0
  4  2  1  6
  3  4  1  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04383

> <Synonyms>
L-Valinol

> <Origin>
Drug

> <PreferredName>
L-Valinol

> <Canonical_Smiles>
CC(C)[C@H](N)CO

> <MMDid>
38305

> <Molecular_Formula>
C5H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.099714

$$$$

  SciTegic01210911002D

 44 51  0  0  1  0            999 V2000
    3.5620    0.0100    0.0000 C   0  0
    3.2560    0.8130    0.0000 C   0  0
    2.4760    1.2390    0.0000 C   0  0
    1.9030    1.8550    0.0000 C   0  0
    2.3470    2.5040    0.0000 C   0  0
    1.0970    1.5500    0.0000 C   0  0
    0.3980    1.9450    0.0000 C   0  0
   -0.2950    1.5920    0.0000 C   0  0
   -1.0410    1.9920    0.0000 C   0  0
   -1.6120    1.4070    0.0000 C   0  0
   -2.4540    1.5680    0.0000 C   0  0
   -2.7580    2.3390    0.0000 C   0  0
   -3.5740    2.4480    0.0000 C   0  0
   -4.0810    1.7970    0.0000 O   0  0
   -3.8820    3.2120    0.0000 O   0  0
   -1.2010    0.6590    0.0000 C   0  0
   -0.3670    0.7610    0.0000 N   0  3
    0.3990    0.0650    0.0000 Fe  0  1
   -0.2720   -0.7010    0.0000 N   0  0
   -0.0700   -1.5400    0.0000 C   0  0
    0.6250   -1.8120    0.0000 C   0  0
    1.1900   -1.3750    0.0000 C   0  0
    1.0350   -0.5340    0.0000 N   0  3
    2.1230   -0.6340    0.0000 C   0  0
    2.3440   -0.0990    0.0000 C   0  0
    2.0100    0.6040    0.0000 C   0  0
    1.0970    0.7550    0.0000 N   0  0
    1.6930   -0.2200    0.0000 C   0  0
    1.4470    0.4100    0.0000 C   0  0
    2.4720    0.3720    0.0000 C   0  0
    1.8940    1.0990    0.0000 C   0  0
    2.0060   -1.3040    0.0000 C   0  0
    1.9200   -2.0630    0.0000 O   0  0
   -0.6470   -2.0370    0.0000 C   0  0
   -1.3240   -1.5650    0.0000 C   0  0
   -1.7460   -2.2820    0.0000 C   0  0
   -1.4030   -3.0230    0.0000 C   0  0
   -2.0350   -3.5330    0.0000 C   0  0
   -2.8130   -3.2700    0.0000 O   0  0
   -1.8590   -4.3360    0.0000 O   0  0
   -1.0890   -0.7400    0.0000 C   0  0
   -1.5190   -0.0600    0.0000 C   0  0
   -0.0560   -2.7130    0.0000 C   0  0
   -1.1980    2.8450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 26  2  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6 27  1  0
  7  8  2  0
  8  9  1  0
  8 17  1  0
  9 10  2  0
  9 44  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 18 27  1  0
 19 20  1  0
 19 41  1  0
 20 21  2  0
 20 34  1  0
 21 22  1  0
 22 23  2  0
 22 32  1  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 28 32  1  0
 30 31  1  0
 32 33  2  0
 34 35  2  0
 34 43  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  2  0
M  CHG  3  17   1  18   3  23   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04384

> <Synonyms>
Fe-Mesopone

> <Origin>
Drug

> <PreferredName>
Fe-Mesopone

> <Canonical_Smiles>
CCc1c(C)c2C=C3C(=C(CCC(=O)O)C4=[N+]3[Fe+3]56N7C(=CC8=[N+]5C(=Cc1n26)C(C)(CC)C8=O)C(=C(CCC(=O)O)C7=C4)C)C

> <MMDid>
38306

> <Molecular_Formula>
C34H36FeN4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
5

> <accurate_mass>
634.2109308

$$$$

  SciTegic01210911002D

 17 18  0  0  1  0            999 V2000
   -1.0320   -2.8520    0.0000 N   0  0
   -0.7770   -2.0680    0.0000 C   0  0
    0.0300   -1.8960    0.0000 C   0  0
    0.2850   -1.1120    0.0000 C   0  0
    1.0920   -0.9400    0.0000 O   0  0
   -0.2670   -0.4990    0.0000 N   0  0
   -1.0740   -0.6700    0.0000 C   0  0
   -1.3290   -1.4550    0.0000 C   0  0
   -0.0120    0.2860    0.0000 C   0  0
    0.7730    0.5410    0.0000 O   0  0
    0.7730    1.3660    0.0000 C   0  0
    1.4400    1.8510    0.0000 C   0  0
    2.1940    1.5150    0.0000 O   0  0
   -0.0120    1.6210    0.0000 C   0  0
   -0.2670    2.4060    0.0000 O   0  0
   -0.4970    0.9530    0.0000 C   0  0
   -1.3220    0.9530    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 16  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04385

> <Synonyms>
3-Deazacytidine

> <Origin>
Drug

> <PreferredName>
3-Deazacytidine

> <Canonical_Smiles>
NC1=CC(=O)N(C=C1)C2OC(CO)C(O)C2O

> <MMDid>
38307

> <Molecular_Formula>
C10H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.090273

$$$$

  SciTegic01210911002D

 17 18  0  0  1  0            999 V2000
    2.0120   -0.2480    0.0000 C   0  0
    1.2080   -0.0650    0.0000 C   0  0
    1.2080    0.7600    0.0000 O   0  0
    0.4930    1.1720    0.0000 C   0  0
   -0.2210    0.7600    0.0000 C   0  0
   -0.9360    1.1720    0.0000 O   0  0
   -1.6500    0.7600    0.0000 C   0  0
   -2.3650    1.1720    0.0000 O   0  0
   -1.6500   -0.0650    0.0000 C   0  0
   -2.3650   -0.4780    0.0000 O   0  0
   -0.9360   -0.4780    0.0000 C   0  0
   -0.9360   -1.3030    0.0000 O   0  0
   -0.2210   -0.0650    0.0000 C   0  0
    0.4930   -0.4780    0.0000 O   0  0
    1.7680   -0.6700    0.0000 C   0  0
    1.5240   -1.4590    0.0000 O   0  0
    2.5730   -0.4880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04386

> <Synonyms>
4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose

> <Origin>
Drug

> <PreferredName>
4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose

> <Canonical_Smiles>
CC1(OCC2OC(O)C(O)C(O)C2O1)C(=O)O

> <MMDid>
38308

> <Molecular_Formula>
C9H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.06887

$$$$

  SciTegic01210911002D

 11 11  0  0  1  0            999 V2000
    1.0390   -0.6000    0.0000 N   0  0
    0.3250   -1.0120    0.0000 C   0  0
    0.3250   -1.8380    0.0000 C   0  0
    1.0390   -2.2500    0.0000 O   0  0
   -0.3900   -0.6000    0.0000 C   0  0
   -0.3900    0.2250    0.0000 C   0  0
    0.3250    0.6380    0.0000 C   0  0
    0.3250    1.4620    0.0000 C   0  0
   -0.3900    1.8750    0.0000 C   0  0
   -1.1040    1.4620    0.0000 C   0  0
   -1.1040    0.6380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04387

> <Synonyms>
1-Hydroxy-2-Amino-3-Cyclohexylpropane

> <Origin>
Drug

> <PreferredName>
1-Hydroxy-2-Amino-3-Cyclohexylpropane

> <Canonical_Smiles>
NC(CO)CC1CCCCC1

> <MMDid>
38309

> <Molecular_Formula>
C9H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.146664

$$$$

  SciTegic01210911002D

 49 54  0  0  1  0            999 V2000
   -1.1670   -3.7510    0.0000 N   0  0
   -1.1670   -2.9260    0.0000 C   0  0
   -0.4530   -2.5140    0.0000 N   0  0
   -0.4530   -1.6890    0.0000 C   0  0
   -1.1670   -1.2760    0.0000 N   0  0
   -1.8820   -1.6890    0.0000 C   0  0
   -2.6660   -1.4340    0.0000 N   0  0
   -3.1510   -2.1010    0.0000 C   0  0
   -2.6660   -2.7690    0.0000 N   0  0
   -1.8820   -2.5140    0.0000 C   0  0
   -2.9210   -0.6490    0.0000 C   0  0
   -2.4360    0.0180    0.0000 O   0  0
   -2.9210    0.6860    0.0000 C   0  0
   -2.6660    1.4700    0.0000 C   0  0
   -1.8590    1.6420    0.0000 O   0  0
   -1.6040    2.4260    0.0000 P   0  0
   -2.3890    2.6810    0.0000 O   0  0
   -0.8200    2.1710    0.0000 O   0  0
   -1.3500    3.2110    0.0000 C   0  0
   -0.5420    3.3820    0.0000 P   0  0
   -0.7140    4.1890    0.0000 O   0  0
   -0.3710    2.5750    0.0000 O   0  0
    0.2640    3.5540    0.0000 O   0  0
    0.8160    2.9410    0.0000 P   0  0
    1.4300    3.4930    0.0000 S   0  0
    0.2030    2.3890    0.0000 O   0  0
    1.3690    2.3280    0.0000 O   0  0
    1.1140    1.5430    0.0000 C   0  0
    1.6660    0.9300    0.0000 C   0  0
    1.4940    0.1230    0.0000 O   0  0
    2.2090   -0.2890    0.0000 C   0  0
    2.8220    0.2630    0.0000 C   0  0
    3.6290    0.0910    0.0000 O   0  0
    2.4860    1.0160    0.0000 C   0  0
    2.8990    1.7310    0.0000 O   0  0
    2.2950   -1.1100    0.0000 N   0  0
    1.6820   -1.6620    0.0000 C   0  0
    2.0170   -2.4160    0.0000 N   0  0
    2.8380   -2.3290    0.0000 C   0  0
    3.4510   -2.8810    0.0000 C   0  0
    3.2790   -3.6880    0.0000 N   0  0
    4.2360   -2.6260    0.0000 N   0  0
    4.4070   -1.8200    0.0000 C   0  0
    3.7940   -1.2680    0.0000 N   0  0
    3.0090   -1.5220    0.0000 C   0  0
   -3.7060    0.4310    0.0000 C   0  0
   -4.3730    0.9160    0.0000 O   0  0
   -3.7060   -0.3940    0.0000 C   0  0
   -4.3730   -0.8790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 48  1  0
 12 13  1  0
 13 14  1  0
 13 46  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 36 37  1  0
 36 45  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04389

> <Synonyms>
Ado-P-Ch2-P-Ps-Ado

> <Origin>
Drug

> <PreferredName>
Ado-P-Ch2-P-Ps-Ado

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)CP(=O)(O)OP(=O)(S)OCC4OC(C(O)C4O)n5cnc6c(N)ncnc56)C(O)C3O

> <MMDid>
38310

> <Molecular_Formula>
C21H29N10O14P3S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.079832

$$$$

  SciTegic01210911002D

 45 47  0  0  1  0            999 V2000
   -2.3130   -0.6710    0.0000 C   0  0
   -1.5060   -0.5000    0.0000 C   0  0
   -1.2510    0.2850    0.0000 C   0  0
   -1.8030    0.8980    0.0000 C   0  0
   -0.4440    0.4560    0.0000 C   0  0
   -0.1890    1.2410    0.0000 N   0  0
   -0.7410    1.8540    0.0000 C   0  0
   -1.5480    1.6820    0.0000 O   0  0
   -0.4860    2.6390    0.0000 C   0  0
    0.3210    2.8100    0.0000 O   0  0
   -1.0380    3.2520    0.0000 C   0  0
   -0.7830    4.0360    0.0000 C   0  0
    0.0240    4.2080    0.0000 C   0  0
    0.2790    4.9920    0.0000 C   0  0
   -0.2730    5.6060    0.0000 C   0  0
   -0.0180    6.3900    0.0000 O   0  0
   -1.0800    5.4340    0.0000 C   0  0
   -1.3350    4.6490    0.0000 C   0  0
    0.1080   -0.1570    0.0000 C   0  0
    0.9150    0.0150    0.0000 O   0  0
   -0.1470   -0.9410    0.0000 N   0  0
   -0.9320   -1.1960    0.0000 C   0  0
   -1.6460   -0.7840    0.0000 C   0  0
   -2.3600   -1.1960    0.0000 C   0  0
   -2.3600   -2.0210    0.0000 C   0  0
   -1.6460   -2.4340    0.0000 C   0  0
   -0.9320   -2.0210    0.0000 C   0  0
   -0.1470   -2.2760    0.0000 C   0  0
    0.3380   -1.6090    0.0000 C   0  0
    1.1630   -1.6090    0.0000 C   0  0
    1.5760   -0.8940    0.0000 O   0  0
    1.5760   -2.3230    0.0000 N   0  0
    2.4010   -2.3230    0.0000 C   0  0
    2.8130   -3.0380    0.0000 C   0  0
    3.6380   -3.0380    0.0000 C   0  0
    4.0510   -3.7520    0.0000 C   0  0
    4.8760   -3.7520    0.0000 N   0  0
    5.2880   -4.4670    0.0000 C   0  0
    4.8760   -5.1810    0.0000 N   0  0
    6.1130   -4.4670    0.0000 N   0  0
   -3.0750   -0.7840    0.0000 O   0  0
   -3.0750    0.0410    0.0000 S   0  0
   -3.9000    0.0410    0.0000 O   0  0
   -2.2500    0.0410    0.0000 O   0  0
   -3.0750    0.8660    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 18  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 24 41  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04391

> <Synonyms>
Aeruginosin 98-B

> <Origin>
Drug

> <PreferredName>
Aeruginosin 98-B

> <Canonical_Smiles>
CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N2C3CC(CCC3CC2C(=O)NCCCCNC(=N)N)OS(=O)(=O)O

> <MMDid>
38311

> <Molecular_Formula>
C29H46N6O9S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.3047

$$$$

  SciTegic01210911002D

 25 28  0  0  1  0            999 V2000
    0.7600    2.2480    0.0000 O   0  0
    0.0450    1.8360    0.0000 C   0  0
   -0.6690    2.2480    0.0000 O   0  0
   -1.3840    1.8360    0.0000 C   0  0
   -2.0980    2.2480    0.0000 C   0  0
   -2.8130    1.8360    0.0000 C   0  0
   -2.8130    1.0110    0.0000 C   0  0
   -2.0980    0.5980    0.0000 C   0  0
   -1.3840    1.0110    0.0000 C   0  0
   -0.6690    0.5980    0.0000 C   0  0
   -0.6690   -0.2270    0.0000 O   0  0
    0.0450    1.0110    0.0000 C   0  0
    0.7600    0.5980    0.0000 C   0  0
    0.7600   -0.2270    0.0000 C   0  0
    0.0450   -0.6390    0.0000 C   0  0
   -0.3670    0.0750    0.0000 O   0  0
    0.0450   -1.4640    0.0000 O   0  0
    0.7600   -1.8770    0.0000 C   0  0
    0.7600   -2.7020    0.0000 C   0  0
    1.4740   -3.1140    0.0000 C   0  0
    2.1880   -2.7020    0.0000 C   0  0
    2.1880   -1.8770    0.0000 C   0  0
    1.4740   -1.4640    0.0000 C   0  0
    1.4740   -0.6390    0.0000 C   0  0
    2.1880   -0.2270    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 24  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04392

> <Synonyms>
Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]

> <Origin>
Drug

> <PreferredName>
Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]

> <Canonical_Smiles>
O=C1Oc2ccccc2C(=O)C1CC3C(=O)Oc4ccccc4C3=O

> <MMDid>
38312

> <Molecular_Formula>
C19H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.06339

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    1.3400   -1.5980    0.0000 O   0  0
    1.3400   -0.7730    0.0000 C   0  0
    2.0540   -0.3610    0.0000 C   0  0
    2.0540    0.4640    0.0000 C   0  0
    2.7690    0.8770    0.0000 Cl  0  0
    1.3400    0.8770    0.0000 C   0  0
    0.6250    0.4640    0.0000 C   0  0
    0.6250   -0.3610    0.0000 C   0  0
   -0.0890   -0.7730    0.0000 O   0  0
   -0.8040   -0.3610    0.0000 C   0  0
   -0.8040    0.4640    0.0000 C   0  0
   -1.5180    0.8770    0.0000 C   0  0
   -2.2330    0.4640    0.0000 C   0  0
   -2.9470    0.8770    0.0000 Cl  0  0
   -2.2330   -0.3610    0.0000 C   0  0
   -1.5180   -0.7730    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  8  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04393

> <Synonyms>
Diclosan

> <Origin>
Drug

> <PreferredName>
Diclosan

> <Canonical_Smiles>
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2

> <MMDid>
38313

> <Molecular_Formula>
C12H8Cl2O2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.99013542

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.4400   -2.3800    0.0000 N   0  0
   -0.3450   -2.1250    0.0000 S   0  0
   -1.1300   -1.8700    0.0000 O   0  0
   -0.6000   -2.9100    0.0000 O   0  0
   -0.0900   -1.3400    0.0000 C   0  0
    0.7170   -1.1690    0.0000 C   0  0
    0.9720   -0.3840    0.0000 C   0  0
    0.4200    0.2290    0.0000 C   0  0
    0.6750    1.0140    0.0000 N   0  0
    1.4590    1.2680    0.0000 C   0  0
    1.4590    2.0940    0.0000 C   0  0
    0.6750    2.3480    0.0000 C   0  0
    0.1900    1.6810    0.0000 C   0  0
   -0.6350    1.6810    0.0000 O   0  0
   -0.3870    0.0570    0.0000 C   0  0
   -0.6420   -0.7270    0.0000 C   0  0
   -0.9390    0.6700    0.0000 N   0  3
   -1.7460    0.4990    0.0000 O   0  5
   -0.4900    1.3620    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 16  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04394

> <Synonyms>
3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide

> <Origin>
Drug

> <PreferredName>
3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+](=O)[O-]

> <MMDid>
38314

> <Molecular_Formula>
C10H11N3O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.041943

$$$$

  SciTegic01210911002D

 31 33  0  0  1  0            999 V2000
    0.4240   -4.2650    0.0000 N   0  0
    0.4240   -3.4400    0.0000 C   0  0
    1.1380   -3.0270    0.0000 N   0  0
    1.1380   -2.2020    0.0000 C   0  0
    0.4240   -1.7900    0.0000 N   0  0
   -0.2910   -2.2020    0.0000 C   0  0
   -1.0750   -1.9470    0.0000 N   0  0
   -1.5600   -2.6150    0.0000 C   0  0
   -1.0750   -3.2820    0.0000 N   0  0
   -0.2910   -3.0270    0.0000 C   0  0
   -1.3300   -1.1630    0.0000 C   0  0
   -0.8450   -0.4950    0.0000 O   0  0
   -1.3300    0.1720    0.0000 C   0  0
   -1.0750    0.9570    0.0000 C   0  0
   -0.2680    1.1280    0.0000 O   0  0
   -0.0130    1.9130    0.0000 P   0  0
   -0.7980    2.1680    0.0000 O   0  0
    0.7710    1.6580    0.0000 O   0  0
    0.2420    2.6980    0.0000 O   0  0
    1.0490    2.8690    0.0000 P   0  0
    0.8770    3.6760    0.0000 O   0  0
    1.2200    2.0620    0.0000 O   0  0
    1.8560    3.0410    0.0000 N   0  0
    2.4080    2.4280    0.0000 P   0  0
    3.0210    2.9800    0.0000 O   0  0
    1.7940    1.8750    0.0000 O   0  0
    2.9600    1.8140    0.0000 O   0  0
   -2.1150   -0.0830    0.0000 C   0  0
   -2.7820    0.4020    0.0000 O   0  0
   -2.1150   -0.9080    0.0000 C   0  0
   -2.7820   -1.3930    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04395

> <Synonyms>
Phosphoaminophosphonic Acid-Adenylate Ester

> <Origin>
Drug

> <PreferredName>
Phosphoaminophosphonic Acid-Adenylate Ester

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)NP(=O)(O)O)C(O)C3O

> <MMDid>
38315

> <Molecular_Formula>
C10H17N6O12P3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.011735

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
   -0.7140   -1.9190    0.0000 O   0  0
   -1.4290   -1.5060    0.0000 C   0  0
   -1.4290   -0.6820    0.0000 C   0  0
   -0.7140   -0.2690    0.0000 O   0  0
   -0.7140    0.5560    0.0000 C   0  0
    0.0000    0.9680    0.0000 S   0  0
    0.7140    0.5560    0.0000 C   0  0
    0.7140   -0.2690    0.0000 O   0  0
    1.4290   -0.6820    0.0000 C   0  0
    1.4290   -1.5060    0.0000 C   0  0
    0.7140   -1.9190    0.0000 O   0  0
    2.1430   -0.2690    0.0000 C   0  0
    2.8580   -0.6820    0.0000 O   0  0
    2.1430    0.5560    0.0000 C   0  0
    2.8580    0.9680    0.0000 O   0  0
    1.4290    0.9680    0.0000 C   0  0
    1.4290    1.7940    0.0000 O   0  0
   -1.4290    0.9680    0.0000 C   0  0
   -1.4290    1.7940    0.0000 O   0  0
   -2.1430    0.5560    0.0000 C   0  0
   -2.8580    0.9680    0.0000 O   0  0
   -2.1430   -0.2690    0.0000 C   0  0
   -2.8580   -0.6820    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 22  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04396

> <Synonyms>
Thiodigalactoside

> <Origin>
Drug

> <PreferredName>
Thiodigalactoside

> <Canonical_Smiles>
OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
38316

> <Molecular_Formula>
C12H22O10S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.093371

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -0.4290   -2.1450    0.0000 O   0  0
   -0.4290   -1.3200    0.0000 C   0  0
    0.2860   -0.9080    0.0000 C   0  0
    1.0000   -1.3200    0.0000 O   0  0
    0.2860   -0.0820    0.0000 C   0  0
    1.0000    0.3300    0.0000 C   0  0
    1.7150   -0.0820    0.0000 O   0  0
    2.4290    0.3300    0.0000 V   0  5
    2.0170    1.0440    0.0000 O   0  0
    2.8420   -0.3840    0.0000 O   0  5
    3.1440    0.7420    0.0000 O   0  3
   -0.4290    0.3300    0.0000 O   0  0
   -1.1430   -0.0820    0.0000 C   0  0
   -1.8580    0.3300    0.0000 O   0  0
   -1.8580    1.1550    0.0000 P   0  0
   -2.6830    1.1550    0.0000 O   0  0
   -1.0330    1.1550    0.0000 O   0  0
   -1.8580    1.9800    0.0000 O   0  0
   -1.1430   -0.9080    0.0000 C   0  0
   -1.8580   -1.3200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
M  CHG  3   8  -1  10  -1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04397

> <Synonyms>
Alpha-D-Glucose-1-Phosphate-6-Vanadate

> <Origin>
Drug

> <PreferredName>
Alpha-D-Glucose-1-Phosphate-6-Vanadate

> <Canonical_Smiles>
OC1C(O)C(CO[VH2-](O)([OH2+])[O-])OC(OP(=O)(O)O)C1O

> <MMDid>
38317

> <Molecular_Formula>
C6H17O12PV

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
361.9923808

$$$$

  SciTegic01210911002D

 15 16  0  0  1  0            999 V2000
    2.4340   -0.6060    0.0000 C   0  0
    2.0220    0.1080    0.0000 N   0  0
    2.4340    0.8230    0.0000 C   0  0
    1.1970    0.1080    0.0000 C   0  0
    0.7120    0.7760    0.0000 N   0  0
   -0.0730    0.5210    0.0000 C   0  0
   -0.8570    0.7760    0.0000 C   0  0
   -1.1120    1.5600    0.0000 O   0  0
   -1.3420    0.1080    0.0000 C   0  0
   -2.1670    0.1080    0.0000 O   0  0
   -0.8570   -0.5590    0.0000 C   0  0
   -1.1120   -1.3440    0.0000 C   0  0
   -1.9190   -1.5150    0.0000 O   0  0
   -0.0730   -0.3040    0.0000 C   0  0
    0.7120   -0.5590    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4 15  1  0
  5  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04404

> <Synonyms>
Allosamizoline

> <Origin>
Drug

> <PreferredName>
Allosamizoline

> <Canonical_Smiles>
CN(C)C1=NC2C(O)C(O)C(CO)C2O1

> <MMDid>
38318

> <Molecular_Formula>
C9H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.111008

$$$$

  SciTegic01210911002D

 35 38  0  0  1  0            999 V2000
    4.9770   -5.1030    0.0000 C   0  0
    4.5650   -4.3890    0.0000 C   0  0
    3.7400   -4.3890    0.0000 O   0  0
    3.3270   -3.6740    0.0000 C   0  0
    3.7400   -2.9600    0.0000 C   0  0
    3.3270   -2.2460    0.0000 C   0  0
    2.5020   -2.2460    0.0000 C   0  0
    2.0900   -2.9600    0.0000 C   0  0
    2.5020   -3.6740    0.0000 C   0  0
    2.0900   -1.5310    0.0000 C   0  0
    2.5020   -0.8160    0.0000 C   0  0
    2.0900   -0.1020    0.0000 C   0  0
    1.2650   -0.1020    0.0000 C   0  0
    0.8520   -0.8160    0.0000 C   0  0
    1.2650   -1.5310    0.0000 C   0  0
    0.8520    0.6120    0.0000 C   0  0
    1.2650    1.3270    0.0000 O   0  0
    0.0270    0.6120    0.0000 C   0  0
   -0.3850    1.3270    0.0000 C   0  0
   -1.2100    1.3270    0.0000 C   0  0
   -1.6230    2.0410    0.0000 C   0  0
   -2.4480    2.0410    0.0000 N   0  0
   -2.9320    2.7090    0.0000 C   0  0
   -2.6780    3.4930    0.0000 O   0  0
   -3.7170    2.4540    0.0000 C   0  0
   -4.4320    2.8660    0.0000 C   0  0
   -5.1460    2.4540    0.0000 C   0  0
   -5.1460    1.6290    0.0000 C   0  0
   -4.4320    1.2160    0.0000 C   0  0
   -3.7170    1.6290    0.0000 C   0  0
   -2.9320    1.3740    0.0000 C   0  0
   -2.6780    0.5890    0.0000 O   0  0
    0.0270    2.0410    0.0000 C   0  0
   -0.3850    2.7560    0.0000 O   0  0
    0.8520    2.0410    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 33  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 31  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04405

> <Synonyms>
2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid

> <Origin>
Drug

> <PreferredName>
2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid

> <Canonical_Smiles>
CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O

> <MMDid>
38319

> <Molecular_Formula>
C28H25NO6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.168189

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0510   -1.5030    0.0000 O   0  0
    0.7660   -1.0900    0.0000 C   0  0
    1.4800   -1.5030    0.0000 O   0  0
    0.7660   -0.2650    0.0000 C   0  0
    1.4800    0.1470    0.0000 N   0  0
    1.4800    0.9720    0.0000 C   0  0
    0.7660    1.3850    0.0000 C   0  0
    0.0510    0.9720    0.0000 C   0  0
    0.0510    0.1470    0.0000 C   0  0
   -0.6630   -0.2650    0.0000 C   0  0
   -1.3780    0.1470    0.0000 P   0  0
   -1.7900   -0.5670    0.0000 O   0  0
   -0.9650    0.8620    0.0000 O   0  0
   -2.0920    0.5600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04406

> <Synonyms>
3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid

> <Origin>
Drug

> <PreferredName>
3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid

> <Canonical_Smiles>
OC(=O)c1ncccc1CP(=O)(O)O

> <MMDid>
38320

> <Molecular_Formula>
C7H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.014011

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
   -1.5140   -3.8000    0.0000 C   0  0
   -2.0660   -3.1870    0.0000 N   0  0
   -1.8110   -2.4030    0.0000 C   0  0
   -1.0260   -2.1480    0.0000 S   0  0
   -1.0260   -1.3230    0.0000 C   0  0
   -1.8110   -1.0680    0.0000 C   0  0
   -2.0660   -0.2830    0.0000 C   0  0
   -2.2960   -1.7350    0.0000 N   0  0
   -0.3590   -0.8380    0.0000 C   0  0
    0.3950   -1.1730    0.0000 C   0  0
    1.0620   -0.6880    0.0000 C   0  0
    0.9760    0.1320    0.0000 N   0  0
    0.2220    0.4680    0.0000 C   0  0
    0.1360    1.2880    0.0000 N   0  0
    0.8030    1.7730    0.0000 C   0  0
    1.5570    1.4380    0.0000 C   0  0
    2.2240    1.9220    0.0000 C   0  0
    2.1380    2.7430    0.0000 C   0  0
    2.8060    3.2280    0.0000 O   0  0
    1.3850    3.0780    0.0000 C   0  0
    0.7170    2.5940    0.0000 C   0  0
   -0.4450   -0.0170    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
  9 22  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04407

> <Synonyms>
4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

> <Origin>
Drug

> <PreferredName>
4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

> <Canonical_Smiles>
CNc1nc(C)c(s1)c2ccnc(Nc3ccc(O)cc3)n2

> <MMDid>
38321

> <Molecular_Formula>
C15H15N5OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.099731

$$$$

  SciTegic01210911002D

 48 54  0  0  1  0            999 V2000
    0.2560   -1.5180    0.0000 C   0  0
   -0.4030   -1.9090    0.0000 N   0  0
   -0.2630   -2.6500    0.0000 C   0  0
   -0.5840   -3.3660    0.0000 C   0  0
   -1.4450   -3.4100    0.0000 O   0  0
   -0.0760   -4.0120    0.0000 C   0  0
   -0.4980   -4.7320    0.0000 O   0  0
    0.7310   -3.8840    0.0000 C   0  0
    1.2840   -4.4920    0.0000 C   0  0
    1.0630   -3.1290    0.0000 O   0  0
    0.5860   -2.4710    0.0000 C   0  0
    0.8550   -1.5620    0.0000 O   0  0
    0.1860   -0.8080    0.0000 C   0  0
    0.3640    0.0130    0.0000 C   0  0
    1.1470    0.1720    0.0000 O   0  0
    1.3020    0.9830    0.0000 C   0  0
    0.6770    1.5230    0.0000 O   0  0
    2.0840    1.2960    0.0000 C   0  0
    2.7320    0.7820    0.0000 C   0  0
    2.6030   -0.0330    0.0000 O   0  0
    3.5030    1.0790    0.0000 C   0  0
    3.6300    1.8930    0.0000 C   0  0
    2.9890    2.4110    0.0000 C   0  0
    3.1170    3.2270    0.0000 C   0  0
    3.8870    3.5230    0.0000 C   0  0
    2.4750    3.7450    0.0000 C   0  0
    1.7060    3.4480    0.0000 C   0  0
    1.0640    3.9670    0.0000 O   0  0
    1.1920    4.7820    0.0000 C   0  0
    1.5780    2.6320    0.0000 C   0  0
    2.2190    2.1140    0.0000 C   0  0
   -0.3360    0.4300    0.0000 C   0  0
   -0.9730   -0.0900    0.0000 C   0  0
   -1.6340    0.3050    0.0000 C   0  0
   -2.4320    0.1730    0.0000 C   0  0
   -3.0160   -0.4220    0.0000 C   0  0
   -3.7870   -0.8610    0.0000 O   0  0
   -3.0160   -1.2780    0.0000 C   0  0
   -2.5280   -1.9130    0.0000 C   0  0
   -1.7420   -2.0720    0.0000 C   0  0
   -1.0090   -1.6620    0.0000 C   0  0
   -0.6820   -0.8670    0.0000 C   0  0
   -3.1170    0.5190    0.0000 C   0  0
   -2.3980    0.9740    0.0000 C   0  0
   -2.5350    1.7500    0.0000 O   0  0
   -3.3520    1.8220    0.0000 C   0  0
   -3.6870    2.4960    0.0000 O   0  0
   -3.7140    1.0830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 42  1  0
 14 15  1  0
 14 32  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 31  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 30  2  0
 28 29  1  0
 30 31  1  0
 32 33  2  0
 33 34  1  0
 33 42  1  0
 34 35  3  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 43  1  0
 37 38  1  0
 38 39  1  0
 39 40  3  0
 40 41  1  0
 41 42  2  0
 43 44  1  0
 43 48  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04408

> <Synonyms>
Ncs-Chromophore

> <Origin>
Drug

> <PreferredName>
Ncs-Chromophore

> <Canonical_Smiles>
CNC1C(OC2C(OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#CC6(OC6C#C\C=C\2/5)C7COC(=O)O7)OC(C)C(O)C1O

> <MMDid>
38322

> <Molecular_Formula>
C35H33NO12

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
659.200279

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    2.6860   -0.1100    0.0000 O   0  0
    2.2730   -0.8250    0.0000 S   0  0
    1.8610   -1.5400    0.0000 O   0  0
    2.9880   -1.2380    0.0000 O   0  5
    1.5590   -0.4120    0.0000 C   0  0
    1.5590    0.4120    0.0000 C   0  0
    0.8440    0.8250    0.0000 C   0  0
    0.1300    0.4120    0.0000 C   0  0
    0.1300   -0.4120    0.0000 C   0  0
    0.8440   -0.8250    0.0000 C   0  0
   -0.5850   -0.8250    0.0000 C   0  0
   -1.2990   -0.4120    0.0000 C   0  0
   -1.2990    0.4120    0.0000 C   0  0
   -0.5850    0.8250    0.0000 C   0  0
   -0.5850    1.6500    0.0000 S   0  0
   -1.4100    1.6500    0.0000 O   0  0
    0.2400    1.6500    0.0000 O   0  0
   -0.5850    2.4750    0.0000 O   0  5
   -2.0140   -0.8250    0.0000 S   0  0
   -1.6010   -1.5400    0.0000 O   0  0
   -2.4260   -0.1100    0.0000 O   0  0
   -2.7280   -1.2380    0.0000 O   0  5
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
M  CHG  3   4  -1  18  -1  22  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04409

> <Synonyms>
Naphthalene Trisulfonate

> <Origin>
Drug

> <PreferredName>
Naphthalene Trisulfonate

> <Canonical_Smiles>
[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
38323

> <Molecular_Formula>
C10H5O9S3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
364.907926

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    1.1430   -2.3100    0.0000 N   0  3
    0.4290   -1.8980    0.0000 C   0  0
    0.4290   -1.0720    0.0000 C   0  0
   -0.2860   -0.6600    0.0000 C   0  0
   -0.2860    0.1650    0.0000 C   0  0
    0.4290    0.5780    0.0000 C   0  0
    0.4290    1.4020    0.0000 C   0  0
   -0.2860    1.8150    0.0000 C   0  0
   -1.0000    1.4020    0.0000 C   0  0
   -1.0000    0.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  CHG  1   1   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04410

> <Synonyms>
3-Phenylpropylamine

> <Origin>
Drug

> <PreferredName>
3-Phenylpropylamine

> <Canonical_Smiles>
[NH3+]CCCc1ccccc1

> <MMDid>
38324

> <Molecular_Formula>
C9H14N

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
136.113173

$$$$

  SciTegic01210911002D

 18 18  0  0  1  0            999 V2000
   -0.6350   -3.2540    0.0000 N   0  0
   -0.6350   -2.4290    0.0000 C   0  0
    0.0790   -2.0170    0.0000 C   0  0
    0.0790   -1.1920    0.0000 C   0  0
   -0.6350   -0.7790    0.0000 C   0  0
   -1.3500   -1.1920    0.0000 C   0  0
   -1.3500   -2.0170    0.0000 C   0  0
   -0.6350    0.0460    0.0000 C   0  0
   -1.3500    0.4580    0.0000 O   0  0
    0.0790    0.4580    0.0000 C   0  0
    0.7940    0.0460    0.0000 C   0  0
    0.7940   -0.7790    0.0000 O   0  0
    0.0790    1.2830    0.0000 N   0  0
    0.7940    1.6960    0.0000 C   0  0
    1.5080    1.2830    0.0000 O   0  0
    0.7940    2.5210    0.0000 C   0  0
    0.0790    2.9330    0.0000 Cl  0  0
    1.5080    2.9330    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04411

> <Synonyms>
Alpha-N-Dichloroacetyl-P-Aminophenylserinol

> <Origin>
Drug

> <PreferredName>
Alpha-N-Dichloroacetyl-P-Aminophenylserinol

> <Canonical_Smiles>
Nc1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl

> <MMDid>
38325

> <Molecular_Formula>
C11H14Cl2N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.03814842

$$$$

  SciTegic01210911002D

 31 42  0  0  0  0            999 V2000
   -0.8020    2.1510    0.0000 O   0  5
   -0.3970    1.3860    0.0000 Mo  0  0
    0.0170    2.1900    0.0000 O   0  5
   -1.2320    1.2920    0.0000 O   0  0
   -1.1800    0.4110    0.0000 Mo  0  0
   -2.0300    0.2030    0.0000 O   0  5
   -1.8880    0.9360    0.0000 O   0  5
   -1.5810   -0.4090    0.0000 O   0  0
   -0.7870   -0.8560    0.0000 Mo  0  0
   -1.0660   -1.6830    0.0000 O   0  5
   -1.6000   -1.1470    0.0000 O   0  5
   -0.3180   -1.5660    0.0000 O   0  0
    0.6740   -1.0900    0.0000 Mo  0  0
    1.3360   -1.7620    0.0000 O   0  5
    1.5080   -0.6870    0.0000 O   0  5
    0.1830   -1.4610    0.0000 O   0  0
    0.8320   -0.6230    0.0000 Mo  0  0
    1.7630   -1.1770    0.0000 O   0  5
    0.7250   -1.6690    0.0000 O   0  5
    1.4250    0.1060    0.0000 O   0  0
    0.6890    0.7540    0.0000 Mo  0  0
    1.3450    1.3940    0.0000 O   0  5
    1.6200    0.7620    0.0000 O   0  5
    0.4400    1.5750    0.0000 O   0  0
    0.5000    0.1920    0.0000 O   0  3
   -0.0860    0.0790    0.0000 Mo  0  0
    0.2950    1.0080    0.0000 O   0  0
    0.7990   -0.1630    0.0000 O   0  0
   -0.7290   -0.1300    0.0000 O   0  3
   -0.3970    0.6420    0.0000 O   0  2
   -0.0570   -0.6580    0.0000 O   0  2
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 24  1  0
  2 27  1  0
  2 30  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5 29  1  0
  5 30  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 29  1  0
  9 31  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 28  1  0
 13 31  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 17 25  1  0
 17 31  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 21 30  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
M  CHG  8   1  -1   2   6   3  -1   5   6   6  -1   7  -1   9   6  10  -1
M  CHG  8  11  -1  13   6  14  -1  15  -1  17   6  18  -1  19  -1  21   6
M  CHG  7  22  -1  23  -1  25   1  26   6  29   1  30   2  31   2
M  END
> <Source>
DrugBank

> <Source_Id>
DB04414

> <Synonyms>
Heptamolybdate

> <Origin>
Drug

> <PreferredName>
Heptamolybdate

> <Canonical_Smiles>
[O-][Mo+6]123([O-])O[Mo+6]45([O-])([O-])O[Mo+6]67([O-])([O-])O[Mo+6]89%10(O[Mo+6]%11([O-])([O-])(O[Mo+6]%12([O-])([O-])(O[Mo+6]([O-])([O-])(O6)([O+]8%12)[O+2]479)[O+2]1%10%11)O2)[O+]35

> <MMDid>
38326

> <Molecular_Formula>
Mo7O24

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
7

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
36

> <accurate_mass>
1027.245394

$$$$

  SciTegic01210911002D

 13 13  0  0  1  0            999 V2000
    0.9890   -0.1900    0.0000 N   0  0
    0.2750   -0.6030    0.0000 C   0  0
   -0.4400   -0.1900    0.0000 C   0  0
   -0.4400    0.6350    0.0000 C   0  0
    0.2750    1.0470    0.0000 C   0  0
    0.2750    1.8720    0.0000 C   0  0
   -0.4400    2.2850    0.0000 C   0  0
   -1.1540    1.8720    0.0000 C   0  0
   -1.1540    1.0470    0.0000 C   0  0
    0.2750   -1.4280    0.0000 C   0  0
   -0.4400   -1.8400    0.0000 O   0  0
    0.9890   -1.8400    0.0000 C   0  0
    0.9890   -2.6650    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04415

> <Synonyms>
3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl

> <Origin>
Drug

> <PreferredName>
3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl

> <Canonical_Smiles>
NC(Cc1ccccc1)C(O)CCl

> <MMDid>
38327

> <Molecular_Formula>
C10H14ClNO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.07639171

$$$$

  SciTegic01210911002D

 28 29  0  0  1  0            999 V2000
   -2.9090   -5.3620    0.0000 C   0  0
   -2.1940   -4.9500    0.0000 O   0  0
   -2.1940   -4.1250    0.0000 C   0  0
   -1.4800   -3.7120    0.0000 C   0  0
   -0.7660   -3.3000    0.0000 C   0  0
   -0.0510   -2.8880    0.0000 C   0  0
   -0.0510   -2.0620    0.0000 C   0  0
    0.6630   -1.6500    0.0000 N   0  0
    0.6630   -0.8250    0.0000 S   0  0
    1.4880   -0.8250    0.0000 O   0  0
   -0.1620   -0.8250    0.0000 O   0  0
    0.6630    0.0000    0.0000 C   0  0
    1.3780    0.4120    0.0000 C   0  0
    1.3780    1.2380    0.0000 C   0  0
    0.6630    1.6500    0.0000 C   0  0
   -0.0510    1.2380    0.0000 C   0  0
   -0.0510    0.4120    0.0000 C   0  0
    0.6630    2.4750    0.0000 C   0  0
    1.3780    2.8880    0.0000 C   0  0
    1.3780    3.7120    0.0000 C   0  0
    0.6630    4.1250    0.0000 C   0  0
    0.6630    4.9500    0.0000 O   0  0
    1.3780    5.3620    0.0000 C   0  0
   -0.0510    3.7120    0.0000 C   0  0
   -0.0510    2.8880    0.0000 C   0  0
   -0.7660   -1.6500    0.0000 C   0  0
   -0.7660   -0.8250    0.0000 O   0  0
   -1.4800   -2.0620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 26  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 25  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 24  2  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04416

> <Synonyms>
R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid

> <Origin>
Drug

> <PreferredName>
R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid

> <Canonical_Smiles>
COCC#CCC(NS(=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(=O)O

> <MMDid>
38328

> <Molecular_Formula>
C20H21NO6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.10896

$$$$

  SciTegic01210911002D

 50 54  0  0  1  0            999 V2000
    4.1640    3.7520    0.0000 C   0  0
    4.5760    3.0380    0.0000 C   0  0
    4.1640    2.3230    0.0000 C   0  0
    3.3390    2.3230    0.0000 O   0  0
    4.5760    1.6090    0.0000 C   0  0
    5.4010    1.6090    0.0000 C   0  0
    4.1640    0.8940    0.0000 C   0  0
    3.3390    0.8940    0.0000 C   0  0
    2.9260    0.1800    0.0000 C   0  0
    3.3390   -0.5350    0.0000 N   0  3
    4.1640   -0.5350    0.0000 C   0  0
    4.5760    0.1800    0.0000 C   0  0
    5.4010    0.1800    0.0000 C   0  0
    5.8140    0.8940    0.0000 N   0  0
    5.8140   -0.5350    0.0000 O   0  0
    2.9260   -1.2490    0.0000 C   0  0
    2.1060   -1.3360    0.0000 O   0  0
    1.9340   -2.1420    0.0000 C   0  0
    1.1800   -2.4780    0.0000 C   0  0
    0.5130   -1.9930    0.0000 O   0  0
   -0.2410   -2.3290    0.0000 P   0  0
    0.0950   -3.0820    0.0000 O   0  0
   -0.5760   -1.5750    0.0000 O   0  5
   -0.9940   -2.6640    0.0000 O   0  0
   -1.6620   -2.1790    0.0000 P   0  0
   -2.1470   -2.8470    0.0000 O   0  0
   -1.1770   -1.5120    0.0000 O   0  0
   -2.3290   -1.6940    0.0000 O   0  0
   -2.2430   -0.8740    0.0000 C   0  0
   -2.9100   -0.3890    0.0000 C   0  0
   -2.9100    0.4360    0.0000 O   0  0
   -3.6950    0.6910    0.0000 C   0  0
   -4.1800    0.0240    0.0000 C   0  0
   -5.0050    0.0240    0.0000 O   0  0
   -3.6950   -0.6440    0.0000 C   0  0
   -3.9500   -1.4280    0.0000 O   0  0
   -3.9500    1.4760    0.0000 N   0  0
   -3.4650    2.1430    0.0000 C   0  0
   -3.9500    2.8100    0.0000 N   0  0
   -4.7350    2.5560    0.0000 C   0  0
   -5.4490    2.9680    0.0000 C   0  0
   -5.4490    3.7930    0.0000 N   0  0
   -6.1640    2.5560    0.0000 N   0  0
   -6.1640    1.7300    0.0000 C   0  0
   -5.4490    1.3180    0.0000 N   0  0
   -4.7350    1.7300    0.0000 C   0  0
    2.6490   -2.5550    0.0000 C   0  0
    2.7350   -3.3760    0.0000 O   0  0
    3.2620   -2.0030    0.0000 C   0  0
    4.0690   -2.1740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 49  1  0
 17 18  1  0
 18 19  1  0
 18 47  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 37 38  1  0
 37 46  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 46  2  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
M  CHG  2  10   1  23  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04421

> <Synonyms>
Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct

> <Origin>
Drug

> <PreferredName>
Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct

> <Canonical_Smiles>
CCC(=O)C(C)c1cc[n+](cc1C(=O)N)C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
38329

> <Molecular_Formula>
C26H35N7O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
747.166642

$$$$

  SciTegic01210911002D

 49 56  0  0  0  0            999 V2000
    2.6970    0.3950    0.0000 C   0  0
    1.9470    0.8390    0.0000 C   0  0
    1.3670    1.5030    0.0000 C   0  0
    1.8980    2.2180    0.0000 C   0  0
    1.4650    2.9020    0.0000 C   0  0
    1.9200    3.5640    0.0000 C   0  0
    2.7300    3.4500    0.0000 O   0  0
    1.3610    4.1640    0.0000 O   0  0
    0.6090    1.2120    0.0000 C   0  0
   -0.0460    1.6270    0.0000 C   0  0
   -0.7340    1.2880    0.0000 C   0  0
   -0.8210    0.4480    0.0000 N   0  0
   -1.6450    0.3610    0.0000 C   0  0
   -1.9760   -0.3570    0.0000 C   0  0
   -1.5520   -1.0450    0.0000 C   0  0
   -0.7500   -1.0150    0.0000 N   0  0
   -0.5430   -1.8610    0.0000 C   0  0
    0.1350   -2.1180    0.0000 C   0  0
    0.3000   -1.1040    0.0000 C   0  0
    0.5330   -0.8290    0.0000 N   0  0
    1.5930   -0.0800    0.0000 C   0  0
    1.8620   -0.4140    0.0000 C   0  0
    1.4640    0.2670    0.0000 C   0  0
    0.6090    0.4000    0.0000 N   0  0
   -0.0720   -0.2560    0.0000 Co  0  0
    1.7130   -0.8960    0.0000 C   0  0
    1.0660   -1.4080    0.0000 C   0  0
    1.1860   -2.2250    0.0000 C   0  0
    2.4800   -1.2010    0.0000 C   0  0
    1.3500    0.8210    0.0000 C   0  0
    1.9380    1.4950    0.0000 C   0  0
    2.7790    1.5200    0.0000 O   0  0
    1.1490    2.0420    0.0000 O   0  0
   -1.1240   -2.3510    0.0000 C   0  0
   -0.5040   -2.9980    0.0000 C   0  0
    0.3340   -3.2030    0.0000 C   0  0
    0.5920   -3.9900    0.0000 C   0  0
    0.0030   -4.5670    0.0000 O   0  0
    1.3980   -4.1590    0.0000 O   0  0
   -1.8110   -1.8590    0.0000 C   0  0
   -2.2480   -2.5680    0.0000 C   0  0
   -2.0370    1.1190    0.0000 C   0  0
   -1.4560    1.6940    0.0000 C   0  0
   -1.5580    2.5480    0.0000 C   0  0
   -2.8590    1.3270    0.0000 C   0  0
   -3.3760    0.6820    0.0000 C   0  0
   -4.1870    0.8280    0.0000 C   0  0
   -4.4710    1.6010    0.0000 O   0  0
   -4.7100    0.1910    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 23  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 24  1  0
 10 11  1  0
 11 12  1  0
 11 43  2  0
 12 13  1  0
 12 25  1  0
 13 14  1  0
 13 42  2  0
 14 15  2  0
 15 16  1  0
 15 40  1  0
 16 17  1  0
 16 25  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 20  1  0
 19 27  2  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 34 40  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 42 43  1  0
 42 45  1  0
 43 44  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04423

> <Synonyms>
Coproporphyrin I Containing Co(Iii)

> <Origin>
Drug

> <PreferredName>
Coproporphyrin I Containing Co(Iii)

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=Cc3c(C)c(CCC(=O)O)c4C=C5N6C(=Cc7c(C)c(CCC(=O)O)c8C=C1N2[Co]6(n34)n78)C(=C5C)CCC(=O)O

> <MMDid>
38330

> <Molecular_Formula>
C36H36CoN4O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.1865162

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
    0.1470    2.5840    0.0000 C   0  0
   -0.5670    2.1720    0.0000 O   0  0
   -0.5670    1.3470    0.0000 C   0  0
    0.1470    0.9340    0.0000 O   0  0
   -1.2820    0.9340    0.0000 C   0  0
   -1.9960    1.3470    0.0000 C   0  0
   -1.9960    2.1720    0.0000 C   0  0
   -1.2820    2.5840    0.0000 C   0  0
   -1.2820    3.4090    0.0000 C   0  0
   -1.9960    3.8220    0.0000 C   0  0
   -2.7110    3.4090    0.0000 C   0  0
   -2.7110    2.5840    0.0000 C   0  0
   -3.4250    3.8220    0.0000 C   0  0
   -4.1400    3.4090    0.0000 N   0  0
   -3.4250    4.6470    0.0000 N   0  0
   -1.2820    0.1090    0.0000 C   0  0
   -1.9960   -0.3030    0.0000 C   0  0
   -0.5670   -0.3030    0.0000 N   0  0
   -0.5670   -1.1280    0.0000 C   0  0
   -1.2820   -1.5410    0.0000 O   0  0
    0.1470   -1.5410    0.0000 C   0  0
    0.1470   -2.3660    0.0000 C   0  0
    0.8620   -2.7780    0.0000 C   0  0
    1.5760   -2.3660    0.0000 C   0  0
    1.5760   -1.5410    0.0000 C   0  0
    0.8620   -1.1280    0.0000 C   0  0
    2.2900   -2.7780    0.0000 C   0  0
    2.2900   -3.6030    0.0000 C   0  0
    3.0050   -4.0160    0.0000 C   0  0
    3.7200   -3.6030    0.0000 C   0  0
    3.7200   -2.7780    0.0000 C   0  0
    4.4340   -2.3660    0.0000 C   0  0
    5.1480   -2.7780    0.0000 N   0  0
    3.0050   -2.3660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 27 34  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 34  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04424

> <Synonyms>
RPR128515

> <Origin>
Drug

> <PreferredName>
RPR128515

> <Canonical_Smiles>
COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3cccc(CN)c3

> <MMDid>
38331

> <Molecular_Formula>
C27H30N4O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.231791

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    2.7780   -0.3210    0.0000 N   0  0
    2.0640    0.0920    0.0000 C   0  0
    2.0640    0.9170    0.0000 N   0  0
    1.3500    1.3290    0.0000 C   0  0
    1.3500    2.1540    0.0000 O   0  0
    0.6350    0.9170    0.0000 C   0  0
    0.6350    0.0920    0.0000 C   0  0
    1.3500   -0.3210    0.0000 N   0  0
   -0.0790   -0.3210    0.0000 N   0  0
   -0.7940    0.0920    0.0000 C   0  0
   -0.7940    0.9170    0.0000 C   0  0
   -0.0790    1.3290    0.0000 N   0  0
   -1.5080   -0.3210    0.0000 C   0  0
   -2.2230    0.0920    0.0000 O   0  0
   -1.5080   -1.1460    0.0000 C   0  0
   -0.7940   -1.5580    0.0000 O   0  0
   -2.2230   -1.5580    0.0000 C   0  0
   -2.2230   -2.3830    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04425

> <Synonyms>
7,8-Dihydroneopterin

> <Origin>
Drug

> <PreferredName>
7,8-Dihydroneopterin

> <Canonical_Smiles>
NC1=NC(=O)C2=C(N1)N=C(CN2)C(O)C(O)CO

> <MMDid>
38332

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210911002D

 44 47  0  0  1  0            999 V2000
   -2.0110   -5.7930    0.0000 C   0  0
   -2.0020   -4.9710    0.0000 N   0  0
   -1.2850   -4.5560    0.0000 C   0  0
   -1.2900   -3.7360    0.0000 C   0  0
   -2.0130   -3.3390    0.0000 N   0  0
   -2.7230   -3.7370    0.0000 C   0  0
   -2.7200   -4.5600    0.0000 C   0  0
   -1.7350   -2.6050    0.0000 C   0  0
   -2.3510   -2.1670    0.0000 O   0  0
   -1.1810   -1.9990    0.0000 N   0  0
   -1.3680   -1.1760    0.0000 C   0  0
   -2.1590   -0.9950    0.0000 C   0  0
   -2.8430   -1.5630    0.0000 C   0  0
   -3.4210   -0.9640    0.0000 C   0  0
   -4.2500   -1.2070    0.0000 C   0  0
   -4.4660   -2.0110    0.0000 C   0  0
   -3.8580   -2.5550    0.0000 C   0  0
   -3.1230   -2.3900    0.0000 C   0  0
   -0.6220   -0.8440    0.0000 C   0  0
    0.1020   -1.2200    0.0000 O   0  0
   -0.5840   -0.0230    0.0000 N   0  0
    0.1260    0.4060    0.0000 C   0  0
    0.8470    0.0010    0.0000 C   0  0
    1.5620    0.4140    0.0000 C   0  0
    2.2760    0.0010    0.0000 C   0  0
    2.2760   -0.8240    0.0000 C   0  0
    2.9900   -1.2360    0.0000 C   0  0
    3.7040   -0.8240    0.0000 C   0  0
    3.7040    0.0010    0.0000 C   0  0
    2.9900    0.4140    0.0000 C   0  0
    0.1240    1.2340    0.0000 C   0  0
    0.8480    1.6290    0.0000 C   0  0
    0.8470    2.4760    0.0000 S   0  0
    0.0000    2.4760    0.0000 O   0  0
    1.6930    2.4760    0.0000 O   0  0
    0.8450    3.3240    0.0000 N   0  0
    1.5690    3.7170    0.0000 O   0  0
    1.5600    4.5420    0.0000 C   0  0
    2.2760    4.9510    0.0000 C   0  0
    2.9900    4.5390    0.0000 C   0  0
    3.7050    4.9510    0.0000 C   0  0
    3.7050    5.7760    0.0000 C   0  0
    2.9900    6.1890    0.0000 C   0  0
    2.2760    5.7760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 31  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 44  2  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04427

> <Synonyms>
3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide

> <Origin>
Drug

> <PreferredName>
3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide

> <Canonical_Smiles>
CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4

> <MMDid>
38333

> <Molecular_Formula>
C33H43N5O5S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.298491

$$$$

  SciTegic01210911002D

 52 57  0  0  1  0            999 V2000
    3.6410   -2.1020    0.0000 N   0  0
    2.9270   -2.5150    0.0000 C   0  0
    2.2120   -2.1020    0.0000 N   0  0
    1.4980   -2.5150    0.0000 C   0  0
    1.4980   -3.3400    0.0000 C   0  0
    0.7830   -3.7520    0.0000 N   0  0
    0.0690   -3.3400    0.0000 C   0  0
    0.0690   -2.5150    0.0000 C   0  0
    0.7830   -2.1020    0.0000 N   0  0
   -0.6460   -2.1020    0.0000 O   0  0
   -1.3600   -2.5150    0.0000 C   0  0
   -2.0750   -2.1020    0.0000 C   0  0
   -2.0750   -1.2770    0.0000 O   0  0
   -2.7890   -0.8650    0.0000 P   0  0
   -3.2020   -1.5790    0.0000 O   0  0
   -2.3770   -0.1500    0.0000 O   0  0
   -3.5040   -0.4520    0.0000 O   0  0
   -3.5040    0.3730    0.0000 Mg  0  6
   -4.3290    0.3730    0.0000 O   0  5
   -2.6790    0.3730    0.0000 O   0  5
   -3.5040    1.1980    0.0000 O   0  0
   -2.7890    1.6100    0.0000 P   0  0
   -3.2020    2.3250    0.0000 O   0  0
   -2.3770    0.8960    0.0000 O   0  0
   -2.0750    2.0230    0.0000 O   0  0
   -1.3600    1.6100    0.0000 C   0  0
   -0.6460    2.0230    0.0000 C   0  0
    0.0690    1.6100    0.0000 O   0  0
    0.7830    2.0230    0.0000 C   0  0
    1.4980    1.6100    0.0000 N   0  0
    2.2120    2.0230    0.0000 C   0  0
    2.2120    2.8480    0.0000 C   0  0
    1.4980    3.2600    0.0000 N   0  0
    0.7830    2.8480    0.0000 C   0  0
    0.0690    3.2600    0.0000 C   0  0
   -0.6460    2.8480    0.0000 C   0  0
   -1.3600    3.2600    0.0000 S   0  0
    0.0690    4.0850    0.0000 S   0  0
    0.7830    4.4980    0.0000 W   0  0
    2.9270    3.2600    0.0000 C   0  0
    2.9270    4.0850    0.0000 O   0  0
    3.6410    2.8480    0.0000 N   0  0
    3.6410    2.0230    0.0000 C   0  0
    2.9270    1.6100    0.0000 N   0  0
    4.3560    1.6100    0.0000 N   0  0
   -1.3600   -3.3400    0.0000 C   0  0
   -0.6460   -3.7520    0.0000 C   0  0
   -0.6460   -4.5770    0.0000 S   0  0
   -2.0750   -3.7520    0.0000 S   0  0
    2.2120   -3.7520    0.0000 C   0  0
    2.2120   -4.5770    0.0000 O   0  0
    2.9270   -3.3400    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 52  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 50  1  0
  6  7  1  0
  7  8  1  0
  7 47  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 46  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 31 44  1  0
 32 33  1  0
 32 40  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 46 47  2  0
 46 49  1  0
 47 48  1  0
 50 51  2  0
 50 52  1  0
M  CHG  3  18  -2  19  -1  20  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04428

> <Synonyms>
Tungstopterin Cofactor

> <Origin>
Drug

> <PreferredName>
Tungstopterin Cofactor

> <Canonical_Smiles>
NC1=NC2=C(NC3C(N2)OC(COP(=O)(O)O[Mg-2]([O-])([O-])OP(=O)(O)OCC4OC5NC6=C(NC5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1

> <MMDid>
38334

> <Molecular_Formula>
C20H25MgN10O14P2S4W

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1125.839961

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   -2.6430    1.7170    0.0000 N   0  0
   -1.8360    1.8880    0.0000 C   0  0
   -1.0290    2.0600    0.0000 C   0  0
   -0.4770    1.4470    0.0000 C   0  0
   -0.7320    0.6620    0.0000 N   0  0
   -0.1800    0.0490    0.0000 C   0  0
   -0.4350   -0.7360    0.0000 C   0  0
    0.1170   -1.3490    0.0000 C   0  0
    0.9240   -1.1770    0.0000 C   0  0
    1.4760   -1.7900    0.0000 N   0  0
    1.2210   -2.5750    0.0000 C   0  0
    0.4140   -2.7460    0.0000 C   0  0
    0.1590   -3.5310    0.0000 C   0  0
    0.7110   -4.1440    0.0000 C   0  0
    1.5180   -3.9730    0.0000 C   0  0
    1.7730   -3.1880    0.0000 C   0  0
    1.1790   -0.3930    0.0000 C   0  0
    0.6270    0.2200    0.0000 C   0  0
   -0.7740    2.8440    0.0000 C   0  0
    0.0100    3.0990    0.0000 N   0  0
    0.0100    3.9240    0.0000 N   0  0
   -0.7740    4.1790    0.0000 N   0  0
   -1.2590    3.5120    0.0000 N   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  3 19  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 18  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 17  2  0
 10 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 19 23  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04430

> <Synonyms>
3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

> <Origin>
Drug

> <PreferredName>
3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

> <Canonical_Smiles>
N#C\C(=C/Nc1ccc(Nc2ccccc2)cc1)\c3nn[nH]n3

> <MMDid>
38335

> <Molecular_Formula>
C16H13N7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.123243

$$$$

  SciTegic01210911002D

111121  0  0  1  0            999 V2000
   -7.9350   -2.2620    0.0000 C   0  0
   -7.1140   -2.2200    0.0000 N   0  3
   -6.5280   -1.6510    0.0000 C   0  0
   -6.8990   -0.8940    0.0000 C   0  0
   -7.6640   -0.5640    0.0000 C   0  0
   -8.3430   -1.0310    0.0000 C   0  0
   -8.0380    0.1770    0.0000 C   0  0
   -5.7440   -1.9920    0.0000 C   0  0
   -5.6680   -1.1440    0.0000 O   0  0
   -5.0520   -2.5290    0.0000 N   0  0
   -4.1760   -2.6420    0.0000 C   0  0
   -3.8870   -3.4970    0.0000 C   0  0
   -4.6350   -3.8820    0.0000 O   0  0
   -3.1760   -4.0710    0.0000 C   0  0
   -2.7860   -4.7140    0.0000 C   0  0
   -1.9450   -4.8070    0.0000 C   0  0
   -1.4060   -4.2610    0.0000 C   0  0
   -0.4860   -3.8140    0.0000 O   0  0
    0.1630   -3.0250    0.0000 C   0  0
   -0.1500   -2.2760    0.0000 C   0  0
   -0.1620   -1.4460    0.0000 C   0  0
    0.5390   -1.7230    0.0000 C   0  0
    1.3560   -1.9240    0.0000 C   0  0
    2.2400   -1.6400    0.0000 O   0  0
    2.9840   -0.9170    0.0000 C   0  0
    2.7560   -1.2490    0.0000 C   0  0
    3.2880   -0.2900    0.0000 C   0  0
    3.1600    0.6680    0.0000 C   0  0
    2.3240    0.3640    0.0000 C   0  0
    2.0800   -0.4800    0.0000 C   0  0
    1.2480   -0.3540    0.0000 Cl  0  0
    2.5420    1.6900    0.0000 C   0  0
    3.4560    1.2510    0.0000 O   0  0
    4.5470    0.9120    0.0000 C   0  0
    4.8930    0.1440    0.0000 C   0  0
    5.7230   -0.0380    0.0000 C   0  0
    6.5080   -0.3920    0.0000 C   0  0
    5.9390   -0.8830    0.0000 N   0  3
    6.2280    0.6060    0.0000 C   0  0
    7.0510    0.5830    0.0000 O   0  0
    5.9630    1.3690    0.0000 C   0  0
    6.6760    1.7620    0.0000 C   0  0
    5.1690    1.5040    0.0000 O   0  0
    1.2940    2.0870    0.0000 C   0  0
    0.5830    2.1330    0.0000 N   0  0
    0.9240    2.3810    0.0000 C   0  0
    1.1330    3.2210    0.0000 O   0  0
    0.1520    2.1200    0.0000 C   0  0
   -0.5220    1.3210    0.0000 N   0  0
   -0.8630    0.2600    0.0000 C   0  0
   -1.3260    1.0880    0.0000 O   0  0
   -0.7170   -0.7210    0.0000 C   0  0
   -1.4240   -0.5690    0.0000 N   0  0
   -2.2200   -0.5240    0.0000 C   0  0
   -1.7620    0.0400    0.0000 O   0  0
   -2.8980   -0.3650    0.0000 C   0  0
   -2.6380    0.6810    0.0000 C   0  0
   -2.2320    1.7040    0.0000 C   0  0
   -1.4280    1.9470    0.0000 N   0  0
   -2.8290    2.6260    0.0000 O   0  0
   -3.4890   -1.0300    0.0000 N   0  0
   -3.9810   -1.7710    0.0000 C   0  0
   -4.6890   -1.4110    0.0000 O   0  0
   -0.7180    3.1900    0.0000 C   0  0
   -0.9060    4.0080    0.0000 C   0  0
   -1.6920    4.3260    0.0000 C   0  0
   -2.3360    3.8010    0.0000 C   0  0
   -3.1560    3.8670    0.0000 O   0  0
   -2.1950    2.9950    0.0000 C   0  0
   -1.5540    2.8050    0.0000 C   0  0
   -2.6170    2.1110    0.0000 C   0  0
   -3.3390    2.5780    0.0000 C   0  0
   -2.3380    2.5240    0.0000 O   0  0
   -4.0800    2.2140    0.0000 C   0  0
   -4.1260    1.4200    0.0000 C   0  0
   -4.9840    1.3600    0.0000 O   0  0
   -3.4300    0.9980    0.0000 C   0  0
   -2.6170    1.3460    0.0000 C   0  0
   -1.9710    0.7330    0.0000 C   0  0
   -0.8360    0.7170    0.0000 N   0  0
    0.3640    1.1200    0.0000 C   0  0
    0.1720    0.2770    0.0000 O   0  0
   -3.1140    0.2850    0.0000 C   0  0
   -3.7970   -0.3330    0.0000 O   0  0
   -4.0380    0.2920    0.0000 O   0  0
    1.2100   -2.7120    0.0000 C   0  0
    2.3170   -2.4390    0.0000 O   0  0
    3.3590   -1.9340    0.0000 C   0  0
    3.9160   -2.5330    0.0000 O   0  0
    4.7340   -2.4140    0.0000 C   0  0
    5.5640   -2.3130    0.0000 C   0  0
    5.7940   -3.0900    0.0000 O   0  0
    5.0300   -1.6480    0.0000 C   0  0
    5.2000   -0.8600    0.0000 O   0  0
    4.5410   -1.0270    0.0000 C   0  0
    4.1150   -0.4100    0.0000 O   0  0
    3.7580   -1.0460    0.0000 C   0  0
    3.8690    0.1840    0.0000 O   0  0
    3.9570    1.3330    0.0000 C   0  0
    4.5850    1.8380    0.0000 C   0  0
    4.5860    2.6540    0.0000 C   0  0
    4.8090    3.4570    0.0000 C   0  0
    5.4280    2.5380    0.0000 N   0  3
    3.8390    3.0350    0.0000 C   0  0
    3.4540    3.7700    0.0000 O   0  0
    3.1540    2.6180    0.0000 C   0  0
    2.3520    2.8730    0.0000 C   0  0
    3.2010    1.8260    0.0000 O   0  0
   -1.8060   -3.4850    0.0000 C   0  0
   -1.1010   -3.0890    0.0000 Cl  0  0
   -2.6600   -3.3940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 62  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14111  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17109  2  0
 18 19  1  0
 19 20  1  0
 19 86  2  0
 20 21  2  0
 21 22  1  0
 21 52  1  0
 22 23  2  0
 23 24  1  0
 23 86  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 44  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 44 45  1  0
 44 81  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 64  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 56 61  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 61 62  1  0
 62 63  2  0
 64 65  1  0
 64 70  2  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 78  2  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 75 76  1  0
 75 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 83  1  0
 80 81  1  0
 81 82  2  0
 83 84  1  0
 83 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 88 97  1  0
 89 90  1  0
 90 91  1  0
 90 93  1  0
 91 92  1  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 99108  1  0
100101  1  0
101102  1  0
101103  1  0
101104  1  0
104105  1  0
104106  1  0
106107  1  0
106108  1  0
109110  1  0
109111  1  0
M  CHG  3   2   1  38   1 103   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04431

> <Synonyms>
4-Epi-Vancosaminyl Derivative of Vancomycin

> <Origin>
Drug

> <PreferredName>
4-Epi-Vancosaminyl Derivative of Vancomycin

> <Canonical_Smiles>
C[NH2+]C(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)([NH3+])C(O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(=O)O)c3OC%10OC(CO)C(O)C(O)C%10OC%11CC(
C)([NH3+])C(O)C(C)O%11)c(Cl)c2

> <MMDid>
38336

> <Molecular_Formula>
C73H91Cl2N10O26

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
10

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1593.54995742

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   -0.4440   -2.5600    0.0000 C   0  0
   -0.4440   -1.7350    0.0000 C   0  0
    0.2710   -1.3230    0.0000 C   0  0
    0.9860   -1.7350    0.0000 F   0  0
    0.2710   -0.4980    0.0000 C   0  0
    0.9860   -0.0850    0.0000 O   0  0
    1.7000   -0.4980    0.0000 C   0  0
    1.7000   -1.3230    0.0000 C   0  0
    2.4140   -1.7350    0.0000 C   0  0
    3.1290   -1.3230    0.0000 C   0  0
    3.1290   -0.4980    0.0000 C   0  0
    2.4140   -0.0850    0.0000 C   0  0
    3.8430   -0.0850    0.0000 C   0  0
    3.8430    0.7400    0.0000 N   0  0
    4.5580   -0.4980    0.0000 N   0  0
   -0.4440   -0.0850    0.0000 N   0  3
   -1.1580   -0.4980    0.0000 C   0  0
   -1.8720   -0.0850    0.0000 O   0  0
   -1.8720    0.7400    0.0000 C   0  0
   -1.1580    1.1520    0.0000 C   0  0
   -1.1580    1.9770    0.0000 C   0  0
   -1.8720    2.3900    0.0000 C   0  0
   -2.5870    1.9770    0.0000 C   0  0
   -2.5870    1.1520    0.0000 C   0  0
   -3.3010    2.3900    0.0000 C   0  0
   -4.0160    1.9770    0.0000 N   0  0
   -3.3010    3.2150    0.0000 N   0  0
   -1.1580   -1.3230    0.0000 C   0  0
   -1.8720   -1.7350    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2 28  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 17 18  1  0
 17 28  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
M  CHG  1  16   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04432

> <Synonyms>
ZK-805623

> <Origin>
Drug

> <PreferredName>
ZK-805623

> <Canonical_Smiles>
Cc1c(F)c(Oc2cccc(c2)C(=N)N)[nH+]c(Oc3cccc(c3)C(=N)N)c1F

> <MMDid>
38337

> <Molecular_Formula>
C20H18F2N5O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
398.1434054

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    3.2540   -1.3520    0.0000 N   0  0
    3.2540   -0.5270    0.0000 C   0  0
    3.9680   -0.1150    0.0000 N   0  0
    2.5390   -0.1150    0.0000 N   0  0
    1.8250   -0.5270    0.0000 C   0  0
    1.1100   -0.1150    0.0000 C   0  0
    0.3960   -0.5270    0.0000 C   0  0
   -0.3190   -0.1150    0.0000 C   0  0
   -0.3190    0.7100    0.0000 N   0  0
   -1.0330    1.1230    0.0000 C   0  0
   -1.0330    1.9480    0.0000 O   0  0
   -1.7480    0.7100    0.0000 C   0  0
   -2.5320    0.9650    0.0000 C   0  0
   -3.0170    0.2980    0.0000 C   0  0
   -2.5320   -0.3700    0.0000 C   0  0
   -1.7480   -0.1150    0.0000 N   0  0
   -1.0330   -0.5270    0.0000 C   0  0
   -1.0330   -1.3520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 17  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04433

> <Synonyms>
N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine

> <Origin>
Drug

> <PreferredName>
N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine

> <Canonical_Smiles>
NC(=NCCCC1NC(=O)C2CCCN2C1=O)N

> <MMDid>
38338

> <Molecular_Formula>
C11H19N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.153875

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    3.0820    1.5210    0.0000 C   0  0
    2.2970    1.2660    0.0000 C   0  0
    1.6840    1.8180    0.0000 C   0  0
    0.9000    1.5630    0.0000 C   0  0
    0.7280    0.7560    0.0000 C   0  0
    1.3410    0.2040    0.0000 C   0  0
    2.1260    0.4590    0.0000 N   0  0
    1.1700   -0.6030    0.0000 C   0  0
    0.4160   -0.9390    0.0000 C   0  0
    0.5020   -1.7590    0.0000 C   0  0
    1.3090   -1.9310    0.0000 N   0  0
    1.7220   -1.2160    0.0000 N   0  0
   -0.2990   -0.5260    0.0000 C   0  0
   -0.2990    0.2990    0.0000 C   0  0
   -1.0130    0.7110    0.0000 C   0  0
   -1.7280    0.2990    0.0000 C   0  0
   -2.4420    0.7110    0.0000 N   0  0
   -3.1560    0.2990    0.0000 C   0  0
   -3.1560   -0.5260    0.0000 C   0  0
   -2.4420   -0.9390    0.0000 C   0  0
   -1.7280   -0.5260    0.0000 C   0  0
   -1.0130   -0.9390    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 22  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04434

> <Synonyms>
Naphthyridine Inhibitor

> <Origin>
Drug

> <PreferredName>
Naphthyridine Inhibitor

> <Canonical_Smiles>
Cc1cccc(n1)C2=C(CNN2)c3ccc4ncccc4n3

> <MMDid>
38339

> <Molecular_Formula>
C17H15N5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.132745

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0
    0.7140   -2.0620    0.0000 C   0  0
    0.7140   -1.2380    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
   -0.7140   -1.2380    0.0000 C   0  0
   -0.7140   -2.0620    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  3
   -0.8250    0.0000    0.0000 C   0  0
   -1.2380    0.7140    0.0000 C   0  0
   -2.0620    0.7140    0.0000 C   0  0
   -2.4750    0.0000    0.0000 C   0  0
   -2.0620   -0.7140    0.0000 C   0  0
   -1.2380   -0.7140    0.0000 C   0  0
    0.8250    0.0000    0.0000 C   0  0
    1.2380   -0.7140    0.0000 C   0  0
    2.0620   -0.7140    0.0000 C   0  0
    2.4750    0.0000    0.0000 C   0  0
    2.0620    0.7140    0.0000 C   0  0
    1.2380    0.7140    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7140    1.2380    0.0000 C   0  0
    0.7140    2.0620    0.0000 C   0  0
    0.0000    2.4750    0.0000 C   0  0
   -0.7140    2.0620    0.0000 C   0  0
   -0.7140    1.2380    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 14  1  0
  7 20  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  CHG  1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04435

> <Synonyms>
Tetraphenyl-Arsonium

> <Origin>
Drug

> <PreferredName>
Tetraphenyl-Arsonium

> <Canonical_Smiles>
c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
38340

> <Molecular_Formula>
C24H20As

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
383.0786454

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    2.0000   -2.1550    0.0000 F   0  0
    5.4640    2.8450    0.0000 O   0  0
    3.7320   -3.1550    0.0000 O   0  0
    3.7320    2.8450    0.0000 O   0  0
    5.4640    0.8450    0.0000 N   0  0
    3.7320    0.8450    0.0000 C   0  0
    4.5980    1.3450    0.0000 C   0  0  1  0  0  0
    3.7320   -0.1550    0.0000 C   0  0
    2.8660   -0.6550    0.0000 C   0  0
    4.5980   -0.6550    0.0000 C   0  0
    4.5980    2.3450    0.0000 C   0  0
    2.8660   -1.6550    0.0000 C   0  0
    4.5980   -1.6550    0.0000 C   0  0
    3.7320   -2.1550    0.0000 C   0  0
  1 12  1  0
  2 11  1  0
  3 14  1  0
  4 11  2  0
  7  5  1  1
  6  7  1  0
  6  8  1  0
  7 11  1  0
  8  9  2  0
  8 10  1  0
  9 12  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04436

> <Synonyms>
3-Fluorotyrosine

> <Origin>
Drug

> <PreferredName>
3-Fluorotyrosine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O

> <MMDid>
38341

> <Molecular_Formula>
C9H10FNO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.0644722

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    1.2000    3.3660    0.0000 N   0  0
    1.9150    2.9540    0.0000 C   0  0
    1.9150    2.1280    0.0000 C   0  0
    1.2000    1.7160    0.0000 S   0  0
    1.2000    0.8910    0.0000 C   0  0
    0.4860    0.4780    0.0000 C   0  0
   -0.2290    0.8910    0.0000 O   0  0
    0.4860   -0.3460    0.0000 N   0  0
   -0.2290   -0.7590    0.0000 C   0  0
   -0.9430   -0.3460    0.0000 C   0  0
   -1.6580   -0.7590    0.0000 C   0  0
   -2.3720   -0.3460    0.0000 C   0  0
   -3.0860   -0.7590    0.0000 C   0  0
   -3.0860   -1.5840    0.0000 C   0  0
   -2.3720   -1.9960    0.0000 N   0  0
   -1.6580   -1.5840    0.0000 C   0  0
   -0.9430   -1.9960    0.0000 C   0  0
   -0.9430   -2.8220    0.0000 N   0  0
   -0.2290   -3.2340    0.0000 C   0  0
    0.4860   -2.8220    0.0000 C   0  0
    0.4860   -1.9960    0.0000 C   0  0
   -0.2290   -1.5840    0.0000 C   0  0
    2.6290    3.3660    0.0000 C   0  0
    3.3440    2.9540    0.0000 O   0  0
    2.6290    4.1910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 23  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 22  2  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04437

> <Synonyms>
Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline

> <Origin>
Drug

> <PreferredName>
Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline

> <Canonical_Smiles>
NC(CSCC(=O)Nc1cc2cccnc2c3ncccc13)C(=O)O

> <MMDid>
38342

> <Molecular_Formula>
C17H16N4O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.094312

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
   -0.9230   -2.1030    0.0000 O   0  0
   -0.6680   -1.3190    0.0000 C   0  0
    0.1160   -1.0640    0.0000 C   0  0
    0.1160   -0.2390    0.0000 C   0  0
   -0.6680    0.0160    0.0000 O   0  0
   -1.1530   -0.6510    0.0000 C   0  0
   -1.9780   -0.6510    0.0000 C   0  0
   -2.3910    0.0630    0.0000 O   0  0
   -3.2160    0.0630    0.0000 P   0  0
   -3.2160   -0.7620    0.0000 O   0  0
   -3.2160    0.8880    0.0000 O   0  0
   -4.0410    0.0630    0.0000 O   0  0
    0.7840    0.2460    0.0000 N   0  0
    1.5370   -0.0890    0.0000 C   0  0
    2.2050    0.3960    0.0000 C   0  0
    2.9580    0.0600    0.0000 C   0  0
    3.0450   -0.7600    0.0000 C   0  0
    3.7980   -1.0960    0.0000 Br  0  0
    2.1190    1.2160    0.0000 C   0  0
    2.7860    1.7010    0.0000 O   0  0
    1.3650    1.5520    0.0000 N   0  0
    0.6980    1.0670    0.0000 C   0  0
   -0.0560    1.4020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 22  1  0
 14 15  2  0
 15 16  1  0
 15 19  1  0
 16 17  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04438

> <Synonyms>
BVDU-MP

> <Origin>
Drug

> <PreferredName>
BVDU-MP

> <Canonical_Smiles>
OC1CC(OC1COP(=O)(O)O)N2C=C(\C=C\Br)C(=O)NC2=O

> <MMDid>
38343

> <Molecular_Formula>
C11H14BrN2O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.9671176

$$$$

  SciTegic01210911002D

 54 58  0  0  1  0            999 V2000
   -1.9660    0.8420    0.0000 C   0  0
   -1.9660    1.6670    0.0000 C   0  0
   -1.2510    2.0800    0.0000 O   0  0
   -1.2510    2.9050    0.0000 C   0  0
   -0.5370    3.3170    0.0000 O   0  0
    0.1780    2.9050    0.0000 C   0  0
    0.1780    2.0800    0.0000 C   0  0
   -0.5370    1.6670    0.0000 O   0  0
    0.8920    1.6670    0.0000 C   0  0
    0.8920    0.8420    0.0000 O   0  0
    1.6060    2.0800    0.0000 C   0  0
    2.3210    1.6670    0.0000 N   0  0
    2.3210    0.8420    0.0000 C   0  0
    1.6060    0.4300    0.0000 C   0  0
    1.1940    1.1440    0.0000 C   0  0
    1.6060   -0.3950    0.0000 O   0  0
    2.3210   -0.8080    0.0000 C   0  0
    2.3210   -1.6330    0.0000 O   0  0
    1.6060   -2.0450    0.0000 C   0  0
    0.8920   -1.6330    0.0000 C   0  0
    0.8920   -0.8080    0.0000 O   0  0
    0.1780   -2.0450    0.0000 C   0  0
   -0.5370   -1.6330    0.0000 O   0  0
    0.1780   -2.8700    0.0000 C   0  0
    0.8920   -3.2830    0.0000 O   0  0
    1.6060   -2.8700    0.0000 C   0  0
    2.3210   -3.2830    0.0000 C   0  0
    2.3210   -4.1080    0.0000 O   0  0
   -0.5370   -3.2830    0.0000 O   0  0
   -1.2510   -2.8700    0.0000 C   0  0
   -1.2510   -2.0450    0.0000 C   0  0
   -0.4260   -2.0450    0.0000 O   0  0
   -1.9660   -1.6330    0.0000 C   0  0
   -1.9660   -0.8080    0.0000 O   0  0
   -2.6800   -2.0450    0.0000 C   0  0
   -3.3950   -1.6330    0.0000 O   0  0
   -2.6800   -2.8700    0.0000 O   0  0
   -1.9660   -3.2830    0.0000 C   0  0
   -1.9660   -4.1080    0.0000 C   0  0
   -2.6800   -4.5200    0.0000 O   0  0
    3.0360   -0.3950    0.0000 C   0  0
    3.7500   -0.8080    0.0000 O   0  0
    3.0360    0.4300    0.0000 C   0  0
    3.7500    0.8420    0.0000 O   0  0
    1.6060    2.9050    0.0000 C   0  0
    0.8920    3.3170    0.0000 C   0  0
    0.8920    4.1420    0.0000 C   0  0
    1.6060    4.5550    0.0000 O   0  0
   -1.9660    3.3170    0.0000 C   0  0
   -1.9660    4.1420    0.0000 O   0  0
   -2.6800    2.9050    0.0000 C   0  0
   -3.3950    3.3170    0.0000 O   0  0
   -2.6800    2.0800    0.0000 C   0  0
   -3.3950    1.6670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 53  1  0
  3  4  1  0
  4  5  1  0
  4 49  1  0
  5  6  1  0
  6  7  1  0
  6 46  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 45  1  0
 12 13  1  0
 13 14  1  0
 13 43  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 41  1  0
 18 19  1  0
 19 20  1  0
 19 26  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 30 38  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04439

> <Synonyms>
Modified Acarbose Pentasaccharide

> <Origin>
Drug

> <PreferredName>
Modified Acarbose Pentasaccharide

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(NC3C(C)OC(OC4C(O)C(O)C(OC5C(O)C(O)C(O)OC5CO)OC4CO)C(O)C3O)C=C2CO)C(O)C(O)C1O

> <MMDid>
38344

> <Molecular_Formula>
C31H53NO22

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.305929

$$$$

  SciTegic01210911002D

 18 20  0  0  1  0            999 V2000
    2.6290   -1.4600    0.0000 O   0  0
    1.8760   -1.7950    0.0000 C   0  0
    1.2080   -1.3100    0.0000 C   0  0
    1.2080   -0.4860    0.0000 O   0  0
    0.4240   -0.2310    0.0000 C   0  0
   -0.0610   -0.8980    0.0000 C   0  0
   -0.8860   -0.8980    0.0000 O   0  0
    0.4240   -1.5650    0.0000 C   0  0
    0.1690   -2.3500    0.0000 O   0  0
    0.1690    0.5540    0.0000 N   0  0
    0.6540    1.2220    0.0000 C   0  0
    0.1690    1.8890    0.0000 N   0  3
   -0.6160    1.6340    0.0000 C   0  0
   -1.3300    2.0460    0.0000 C   0  0
   -2.0450    1.6340    0.0000 N   0  0
   -2.0450    0.8090    0.0000 C   0  0
   -1.3300    0.3960    0.0000 N   0  0
   -0.6160    0.8090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 18  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  CHG  1  12   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04440

> <Synonyms>
Purine Riboside

> <Origin>
Drug

> <PreferredName>
Purine Riboside

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2c[nH+]c3cncnc23

> <MMDid>
38345

> <Molecular_Formula>
C10H13N4O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
253.09423

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
    1.1010   -2.7160    0.0000 N   0  0
    1.1010   -1.8910    0.0000 C   0  0
    1.8150   -1.4790    0.0000 N   0  0
    1.8150   -0.6540    0.0000 C   0  0
    2.5300   -0.2410    0.0000 F   0  0
    1.1010   -0.2410    0.0000 N   0  0
    0.3860   -0.6540    0.0000 C   0  0
   -0.3980   -0.3990    0.0000 N   0  0
   -0.8840   -1.0660    0.0000 C   0  0
   -0.3980   -1.7340    0.0000 N   0  0
    0.3860   -1.4790    0.0000 C   0  0
   -0.6540    0.3860    0.0000 C   0  0
   -0.1690    1.0530    0.0000 O   0  0
   -0.6540    1.7210    0.0000 C   0  0
   -0.3980    2.5050    0.0000 C   0  0
    0.4080    2.6770    0.0000 O   0  0
   -1.4380    1.4660    0.0000 C   0  0
   -2.1060    1.9510    0.0000 O   0  0
   -1.4380    0.6410    0.0000 C   0  0
   -2.1060    0.1560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04441

> <Synonyms>
2-Fluoroadenosine

> <Origin>
Drug

> <PreferredName>
2-Fluoroadenosine

> <Canonical_Smiles>
Nc1nc(F)nc2c1ncn2C3OC(CO)C(O)C3O

> <MMDid>
38346

> <Molecular_Formula>
C10H12FN5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.0873332

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  3
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 N   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 N   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04442

> <Synonyms>
2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine

> <Origin>
Drug

> <PreferredName>
2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2nc([nH]c2c1)C3=CC=CNC3=O

> <MMDid>
38347

> <Molecular_Formula>
C13H12N5O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
254.104734

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 F   0  0
    0.0000    0.0000    0.0000 Al  0  5
   -0.5830   -0.5830    0.0000 F   0  0
    0.5830    0.5830    0.0000 F   0  0
   -0.5830    0.5830    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  1   2  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04444

> <Synonyms>
Tetrafluoroaluminate Ion

> <Origin>
Drug

> <PreferredName>
Tetrafluoroaluminate Ion

> <Canonical_Smiles>
F[Al-](F)(F)F

> <MMDid>
38348

> <Molecular_Formula>
AlF4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
102.97460224

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.7140    0.1380    0.0000 I   0  0
    0.0000   -0.2750    0.0000 Hg  0  0
   -0.7140    0.1380    0.0000 I   0  0
  1  2  1  0
  2  3  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04445

> <Synonyms>
Mercury Diiodide

> <Origin>
Drug

> <PreferredName>
Mercury Diiodide

> <Canonical_Smiles>
I[Hg]I

> <MMDid>
38349

> <Molecular_Formula>
HgI2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.774751

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    2.0350   -0.7140    0.0000 N   0  0
    1.6230    0.0000    0.0000 C   0  0
    2.0350    0.7140    0.0000 N   0  3
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 S   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 C   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  CHG  1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04446

> <Synonyms>
Benzo[B]Thiophene-2-Carboxamidine

> <Origin>
Drug

> <PreferredName>
Benzo[B]Thiophene-2-Carboxamidine

> <Canonical_Smiles>
NC(=[NH2+])c1cc2ccccc2s1

> <MMDid>
38350

> <Molecular_Formula>
C9H9N2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
177.049193

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.7860   -1.7740    0.0000 O   0  0
    0.0710   -1.3610    0.0000 C   0  0
    0.0710   -0.5360    0.0000 C   0  0
    0.7860   -0.1240    0.0000 C   0  0
    0.7860    0.7010    0.0000 C   0  0
    0.0710    1.1140    0.0000 C   0  0
    0.0710    1.9390    0.0000 F   0  0
   -0.6430    0.7010    0.0000 C   0  0
   -0.6430   -0.1240    0.0000 C   0  0
   -1.3580   -0.5360    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04448

> <Synonyms>
2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene

> <Origin>
Drug

> <PreferredName>
2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene

> <Canonical_Smiles>
OCc1ccc(F)cc1F

> <MMDid>
38351

> <Molecular_Formula>
C7H6F2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.0386714

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000   -2.0900    0.0000 C   0  0
   -0.7140   -1.6780    0.0000 O   0  0
   -0.7140   -0.8520    0.0000 C   0  0
    0.0000   -0.4400    0.0000 C   0  0
    0.0000    0.3850    0.0000 C   0  0
    0.7140    0.7980    0.0000 C   0  0
    1.4290    0.3850    0.0000 C   0  0
    2.1430    0.7980    0.0000 C   0  0
    2.1430    1.6220    0.0000 O   0  0
    2.8580    0.3850    0.0000 O   0  0
   -0.7140    0.7980    0.0000 C   0  0
   -1.4290    0.3850    0.0000 C   0  0
   -2.1430    0.7980    0.0000 O   0  0
   -1.4290   -0.4400    0.0000 C   0  0
   -2.1430   -0.8520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  2  0
  4  5  2  0
  5  6  1  0
  5 11  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04449

> <Synonyms>
5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol

> <Origin>
Drug

> <PreferredName>
5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol

> <Canonical_Smiles>
COc1cc(\C=C\C(O)O)cc(O)c1O

> <MMDid>
38352

> <Molecular_Formula>
C10H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.068475

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
    2.2190   -4.3640    0.0000 C   0  0
    1.5040   -3.9510    0.0000 C   0  0
    1.5040   -3.1260    0.0000 C   0  0
    0.7900   -2.7140    0.0000 C   0  0
    0.7900   -1.8890    0.0000 C   0  0
    0.0750   -1.4760    0.0000 C   0  0
    0.0750   -0.6510    0.0000 C   0  0
   -0.6390   -0.2390    0.0000 S   0  0
   -0.6390    0.5860    0.0000 C   0  0
    0.0750    0.9990    0.0000 O   0  0
    0.0750    1.8240    0.0000 C   0  0
    0.7900    2.2360    0.0000 C   0  0
    1.5040    1.8240    0.0000 O   0  0
   -0.6390    2.2360    0.0000 C   0  0
   -0.6390    3.0610    0.0000 O   0  0
   -1.3540    1.8240    0.0000 C   0  0
   -2.0680    2.2360    0.0000 O   0  0
   -1.3540    0.9990    0.0000 C   0  0
   -2.0680    0.5860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04450

> <Synonyms>
Heptyl 1-Thiohexopyranoside

> <Origin>
Drug

> <PreferredName>
Heptyl 1-Thiohexopyranoside

> <Canonical_Smiles>
CCCCCCCSC1OC(CO)C(O)C(O)C1O

> <MMDid>
38353

> <Molecular_Formula>
C13H26O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.150096

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
   -0.0790   -1.8790    0.0000 C   0  0
   -0.0790   -1.0540    0.0000 N   0  0
    0.6350   -0.6420    0.0000 C   0  0
    0.6350    0.1830    0.0000 C   0  0
   -0.0790    0.5960    0.0000 N   0  0
   -0.7940    0.1830    0.0000 C   0  0
   -0.7940   -0.6420    0.0000 C   0  0
   -0.0790    1.4210    0.0000 C   0  0
    0.6350    1.8330    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04451

> <Synonyms>
4-Methylpiperazin-1-Yl Carbonyl Group

> <Origin>
Drug

> <PreferredName>
4-Methylpiperazin-1-Yl Carbonyl Group

> <Canonical_Smiles>
CN1CCN(CC1)C=O

> <MMDid>
38354

> <Molecular_Formula>
C6H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
128.094963

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    3.8020   -3.0200    0.0000 C   0  0
    3.0880   -2.6080    0.0000 C   0  0
    3.0880   -1.7830    0.0000 C   0  0
    2.3730   -1.3700    0.0000 C   0  0
    2.3730   -0.5450    0.0000 N   0  0
    1.6590   -1.7830    0.0000 C   0  0
    0.9440   -1.3700    0.0000 C   0  0
    0.2300   -1.7830    0.0000 C   0  0
   -0.4850   -1.3700    0.0000 N   0  0
   -0.4850   -0.5450    0.0000 C   0  0
    0.2300   -0.1330    0.0000 O   0  0
   -1.1990   -0.1330    0.0000 N   0  0
   -1.1990    0.6920    0.0000 C   0  0
   -0.4850    1.1050    0.0000 C   0  0
   -0.4850    1.9300    0.0000 C   0  0
   -1.1990    2.3420    0.0000 C   0  0
   -1.1990    3.1670    0.0000 N   0  0
   -1.9140    3.5800    0.0000 C   0  0
   -1.9140    4.4050    0.0000 C   0  0
   -2.6280    3.1670    0.0000 C   0  0
   -2.6280    2.3420    0.0000 C   0  0
   -3.3430    1.9300    0.0000 N   0  0
   -1.9140    1.9300    0.0000 C   0  0
   -1.9140    1.1050    0.0000 C   0  0
    0.2300   -2.6080    0.0000 C   0  0
    0.9440   -3.0200    0.0000 C   0  0
    1.6590   -2.6080    0.0000 C   0  0
    2.3730   -3.0200    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 28  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 27  2  0
  7  8  2  0
  8  9  1  0
  8 25  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 24  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 23  2  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04452

> <Synonyms>
N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea

> <Origin>
Drug

> <PreferredName>
N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea

> <Canonical_Smiles>
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1

> <MMDid>
38355

> <Molecular_Formula>
C21H20N6O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.169859

$$$$

  SciTegic01210911002D

 55 59  0  0  1  0            999 V2000
    1.4160   -3.2620    0.0000 C   0  0
    1.4160   -2.4380    0.0000 C   0  0
    2.1300   -2.0250    0.0000 O   0  0
    2.1300   -1.2000    0.0000 C   0  0
    2.8450   -0.7880    0.0000 O   0  0
    3.5590   -1.2000    0.0000 C   0  0
    3.5590   -2.0250    0.0000 C   0  0
    2.8450   -2.4380    0.0000 O   0  0
    4.2740   -2.4380    0.0000 C   0  0
    4.2740   -3.2620    0.0000 O   0  0
    4.9880   -2.0250    0.0000 C   0  0
    5.7030   -2.4380    0.0000 O   0  0
    4.9880   -1.2000    0.0000 O   0  0
    4.2740   -0.7880    0.0000 C   0  0
    4.2740    0.0380    0.0000 C   0  0
    4.9880    0.4500    0.0000 O   0  0
    1.4160   -0.7880    0.0000 C   0  0
    1.4160    0.0380    0.0000 O   0  0
    0.7020   -1.2000    0.0000 C   0  0
   -0.0130   -0.7880    0.0000 O   0  0
    0.7020   -2.0250    0.0000 C   0  0
   -0.0130   -2.4380    0.0000 N   0  0
   -0.7280   -2.0250    0.0000 C   0  0
   -0.7280   -1.2000    0.0000 C   0  0
   -1.4420   -0.7880    0.0000 C   0  0
   -1.4420    0.0380    0.0000 C   0  0
   -0.7280    0.4500    0.0000 O   0  0
   -2.1560   -1.2000    0.0000 C   0  0
   -2.8710   -0.7880    0.0000 O   0  0
   -2.8710    0.0380    0.0000 C   0  0
   -2.1560    0.4500    0.0000 O   0  0
   -2.1560    1.2750    0.0000 C   0  0
   -1.4420    1.6880    0.0000 C   0  0
   -0.7280    1.2750    0.0000 O   0  0
   -2.8710    1.6880    0.0000 C   0  0
   -2.8710    2.5120    0.0000 O   0  0
   -2.1560    2.9250    0.0000 C   0  0
   -1.4420    2.5120    0.0000 O   0  0
   -0.7280    2.9250    0.0000 C   0  0
   -0.0130    2.5120    0.0000 C   0  0
   -0.0130    1.6880    0.0000 O   0  0
   -0.7280    3.7500    0.0000 C   0  0
   -0.0130    4.1620    0.0000 O   0  0
   -1.4420    4.1620    0.0000 C   0  0
   -1.4420    4.9880    0.0000 O   0  0
   -2.1560    3.7500    0.0000 C   0  0
   -2.8710    4.1620    0.0000 O   0  0
   -3.5850    1.2750    0.0000 C   0  0
   -4.3000    1.6880    0.0000 O   0  0
   -3.5850    0.4500    0.0000 C   0  0
   -4.3000    0.0380    0.0000 O   0  0
   -2.1560   -2.0250    0.0000 C   0  0
   -2.8710   -2.4380    0.0000 O   0  0
   -1.4420   -2.4380    0.0000 C   0  0
   -1.4420   -3.2620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  4 17  1  0
  5  6  1  0
  6  7  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 54  1  0
 24 25  2  0
 25 26  1  0
 25 28  1  0
 26 27  1  0
 28 29  1  0
 28 52  1  0
 29 30  1  0
 30 31  1  0
 30 50  1  0
 31 32  1  0
 32 33  1  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 35 48  1  0
 36 37  1  0
 37 38  1  0
 37 46  1  0
 38 39  1  0
 39 40  1  0
 39 42  1  0
 40 41  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04453

> <Synonyms>
4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose

> <Origin>
Drug

> <PreferredName>
4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose

> <Canonical_Smiles>
CC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1NC3C=C(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O

> <MMDid>
38356

> <Molecular_Formula>
C31H53NO23

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
807.300844

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
   -1.3870    0.0250    0.0000 C   0  0
   -0.5860    0.2230    0.0000 N   0  3
   -0.7840    1.0240    0.0000 C   0  0
   -0.3880   -0.5780    0.0000 C   0  0
    0.2140    0.4210    0.0000 C   0  0
    0.7860   -0.1730    0.0000 C   0  0
    0.5580   -0.9660    0.0000 O   0  0
    1.5870    0.0250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04455

> <Synonyms>
Trimethyl Glycine

> <Origin>
Drug

> <PreferredName>
Trimethyl Glycine

> <Canonical_Smiles>
C[N+](C)(C)CC(=O)O

> <MMDid>
38357

> <Molecular_Formula>
C5H12NO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
118.087353

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    6.4500    3.3030    0.0000 P   0  0
    5.8060   -0.1500    0.0000 O   0  0
    8.1550    0.9340    0.0000 O   0  0
    6.7580    2.3520    0.0000 O   0  0
    7.4020    3.6110    0.0000 O   0  0
    6.1430    4.2550    0.0000 O   0  0
    4.2690   -4.7150    0.0000 O   0  0
    5.4990    2.9960    0.0000 O   0  0
    6.0810   -1.9100    0.0000 N   0  0
    4.2690   -1.7150    0.0000 N   0  0
    6.0810   -3.5200    0.0000 N   0  0
    3.4030   -3.2150    0.0000 N   0  0
    2.5370   -1.7150    0.0000 N   0  0
    6.3920   -0.9600    0.0000 C   0  0  1  0  0  0
    7.3450    0.3480    0.0000 C   0  0  1  0  0  0
    7.3440   -0.6520    0.0000 C   0  0
    6.3950    0.6580    0.0000 C   0  0  1  0  0  0
    6.0870    1.6100    0.0000 C   0  0
    5.1350   -2.2150    0.0000 C   0  0
    6.6650   -2.7150    0.0000 C   0  0
    5.1350   -3.2150    0.0000 C   0  0
    4.2690   -3.7150    0.0000 C   0  0
    3.4030   -2.2150    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  8  2  0
  2 14  1  0
  2 17  1  0
 15  3  1  1
  4 18  1  0
  7 22  2  0
 14  9  1  6
  9 19  1  0
  9 20  1  0
 10 19  1  0
 10 23  1  0
 11 20  2  0
 11 21  1  0
 12 22  1  0
 12 23  2  0
 13 23  1  0
 14 16  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 19 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04457

> <Synonyms>
2'-Deoxyguanosine-5'-Monophosphate

> <Origin>
Drug

> <PreferredName>
2'-Deoxyguanosine-5'-Monophosphate

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2N1

> <MMDid>
38358

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
   -0.8820   -1.2500    0.0000 C   0  0
   -0.6990   -0.4450    0.0000 C   0  0
    0.0890   -0.2020    0.0000 N   0  0
    0.6940   -0.7620    0.0000 C   0  0
    0.5110   -1.5670    0.0000 O   0  0
    1.4820   -0.5180    0.0000 C   0  0
    2.1970   -0.9310    0.0000 C   0  0
    2.6090   -1.6450    0.0000 C   0  0
    2.1970   -0.1060    0.0000 C   0  0
    2.3800    0.6980    0.0000 Cl  0  0
    2.8020    0.4550    0.0000 Cl  0  0
    0.6940   -0.2750    0.0000 S   0  0
   -0.0040    0.1650    0.0000 C   0  0
    0.5110    0.5300    0.0000 O   0  0
   -1.3050    0.1150    0.0000 C   0  0
   -1.1220    0.9200    0.0000 C   0  0
   -1.7270    1.4800    0.0000 C   0  0
   -2.5150    1.2370    0.0000 C   0  0
   -3.1200    1.7970    0.0000 Br  0  0
   -2.6980    0.4320    0.0000 C   0  0
   -2.0930   -0.1280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04458

> <Synonyms>
2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide

> <Origin>
Drug

> <PreferredName>
2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide

> <Canonical_Smiles>
CC(NC(=O)C1(C(C)C1(Cl)Cl)S(=O)C)c2ccc(Br)cc2

> <MMDid>
38359

> <Molecular_Formula>
C14H16BrCl2NO2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.94621802

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    1.8690    0.7620    0.0000 Cl  0  0
    1.1540    0.3490    0.0000 C   0  0
    0.4400    0.7620    0.0000 C   0  0
    0.4400    1.5860    0.0000 Cl  0  0
   -0.2750    0.3490    0.0000 C   0  0
   -0.9890    0.7620    0.0000 C   0  0
   -1.7040    0.3490    0.0000 C   0  0
   -1.7040   -0.4760    0.0000 C   0  0
   -0.9890   -0.8880    0.0000 C   0  0
   -0.2750   -0.4760    0.0000 C   0  0
    0.4400   -0.8880    0.0000 C   0  0
    0.4400   -1.7140    0.0000 O   0  0
    1.1540   -0.4760    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04459

> <Synonyms>
3,4-Dichloroisocoumarin

> <Origin>
Drug

> <PreferredName>
3,4-Dichloroisocoumarin

> <Canonical_Smiles>
ClC1=C(Cl)c2ccccc2C(=O)O1

> <MMDid>
38360

> <Molecular_Formula>
C9H4Cl2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.95883542

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    1.5920   -0.8250    0.0000 Br  0  0
    0.8780   -0.4120    0.0000 C   0  0
    0.8780    0.4120    0.0000 C   0  0
    1.5920    0.8250    0.0000 Br  0  0
    0.1630    0.8250    0.0000 C   0  0
    0.1630    1.6500    0.0000 Br  0  0
   -0.5510    0.4120    0.0000 C   0  0
   -1.3360    0.6670    0.0000 N   0  0
   -1.8210    0.0000    0.0000 N   0  0
   -1.3360   -0.6670    0.0000 N   0  0
   -0.5510   -0.4120    0.0000 C   0  0
    0.1630   -0.8250    0.0000 C   0  0
    0.1630   -1.6500    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04462

> <Synonyms>
Tetrabromo-2-Benzotriazole

> <Origin>
Drug

> <PreferredName>
Tetrabromo-2-Benzotriazole

> <Canonical_Smiles>
Brc1c(Br)c(Br)c2[nH]nnc2c1Br

> <MMDid>
38361

> <Molecular_Formula>
C6HBr4N3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.6903974

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    7.2570    2.6170    0.0000 O   0  0
    4.6780   -1.3060    0.0000 N   0  0
    5.2620   -0.5010    0.0000 N   0  0
    2.8660   -1.5010    0.0000 N   0  0
    2.0000   -0.0010    0.0000 N   0  0
    2.8660    1.4990    0.0000 N   0  0
    4.9890   -2.2560    0.0000 C   0  0
    3.7320   -1.0010    0.0000 C   0  0
    4.0380   -2.5670    0.0000 C   0  0
    5.9400   -1.9460    0.0000 C   0  0
    5.3000   -3.2070    0.0000 C   0  0
    3.7320   -0.0010    0.0000 C   0  0
    4.6780    0.3040    0.0000 C   0  0
    4.9890    1.2540    0.0000 C   0  0
    2.8660    0.4990    0.0000 C   0  0
    5.9670    1.4610    0.0000 C   0  0
    4.3210    1.9990    0.0000 C   0  0
    2.0000   -1.0010    0.0000 C   0  0
    6.2780    2.4110    0.0000 C   0  0
    4.6320    2.9490    0.0000 C   0  0
    5.6100    3.1550    0.0000 C   0  0
  1 19  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  0
  3 13  2  0
  4  8  2  0
  4 18  1  0
  5 15  1  0
  5 18  2  0
  6 15  1  0
  7  9  1  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
 12 13  1  0
 12 15  2  0
 13 14  1  0
 14 16  2  0
 14 17  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04463

> <Synonyms>
3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol

> <Origin>
Drug

> <PreferredName>
3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol

> <Canonical_Smiles>
CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13

> <MMDid>
38362

> <Molecular_Formula>
C15H17N5O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.14331

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
    2.5040    0.7090    0.0000 C   0  0
    1.9640    0.0850    0.0000 S   0  0
    1.1540    0.2410    0.0000 C   0  0
    0.6140   -0.3830    0.0000 C   0  0
   -0.1960   -0.2270    0.0000 C   0  0
   -0.4660    0.5530    0.0000 N   0  0
   -1.2770    0.7090    0.0000 C   0  0
   -1.5470    1.4880    0.0000 O   0  0
   -0.7360   -0.8500    0.0000 C   0  0
   -0.4660   -1.6300    0.0000 O   0  0
   -1.5470   -0.6940    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04464

> <Synonyms>
N-Formylmethionine

> <Origin>
Drug

> <PreferredName>
N-Formylmethionine

> <Canonical_Smiles>
CSCCC(NC=O)C(=O)O

> <MMDid>
38363

> <Molecular_Formula>
C6H11NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.045965

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
   -1.7350   -3.1110    0.0000 C   0  0
   -0.9280   -2.9390    0.0000 C   0  0
   -0.6730   -2.1540    0.0000 O   0  0
    0.1340   -1.9830    0.0000 C   0  0
    0.6860   -2.5960    0.0000 O   0  0
    0.3890   -1.1980    0.0000 C   0  0
    1.1740   -0.9430    0.0000 C   0  0
    1.8410   -1.4280    0.0000 C   0  0
    1.1740   -0.1180    0.0000 N   0  0
    0.3890    0.1360    0.0000 N   0  0
   -0.0960   -0.5310    0.0000 C   0  0
   -0.9210   -0.5310    0.0000 C   0  0
    0.1340    0.9210    0.0000 C   0  0
    0.6860    1.5340    0.0000 C   0  0
    0.4310    2.3190    0.0000 C   0  0
   -0.3760    2.4900    0.0000 C   0  0
   -0.6310    3.2750    0.0000 O   0  0
   -0.0790    3.8880    0.0000 C   0  0
   -0.9280    1.8770    0.0000 C   0  0
   -0.6730    1.0930    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 20  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 19  2  0
 17 18  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04469

> <Synonyms>
1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Origin>
Drug

> <PreferredName>
1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

> <Canonical_Smiles>
CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2

> <MMDid>
38364

> <Molecular_Formula>
C15H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.131743

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    3.1240   -2.2610    0.0000 C   0  0
    3.5370   -1.5470    0.0000 C   0  0
    4.3620   -1.5470    0.0000 C   0  0
    3.1240   -0.8320    0.0000 C   0  0
    2.2990   -0.8320    0.0000 O   0  0
    1.8870   -0.1180    0.0000 C   0  0
    2.2990    0.5970    0.0000 C   0  0
    1.8870    1.3110    0.0000 C   0  0
    1.0620    1.3110    0.0000 C   0  0
    0.6490    0.5970    0.0000 C   0  0
    1.0620   -0.1180    0.0000 C   0  0
    0.6490   -0.8320    0.0000 O   0  5
   -0.1760    0.5970    0.0000 C   0  0
   -0.6610    1.2640    0.0000 N   0  0
   -1.4460    1.0090    0.0000 C   0  0
   -2.1600    1.4220    0.0000 C   0  0
   -2.8740    1.0090    0.0000 C   0  0
   -2.8740    0.1840    0.0000 C   0  0
   -2.1600   -0.2280    0.0000 C   0  0
   -1.4460    0.1840    0.0000 C   0  0
   -0.6610   -0.0710    0.0000 N   0  0
   -3.5890   -0.2280    0.0000 C   0  0
   -3.5890   -1.0530    0.0000 N   0  0
   -4.3030    0.1840    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2  12  -1  24   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04470

> <Synonyms>
CRA_10656

> <Origin>
Drug

> <PreferredName>
CRA_10656

> <Canonical_Smiles>
CC(C)COc1cccc(c1[O-])c2nc3ccc(cc3[nH]2)C(=[NH2+])N

> <MMDid>
38365

> <Molecular_Formula>
C18H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.158626

$$$$

  SciTegic01210911002D

 32 36  0  0  1  0            999 V2000
    2.5010   -3.0940    0.0000 O   0  0
    1.7860   -2.6810    0.0000 C   0  0
    1.7860   -1.8560    0.0000 C   0  0
    1.0720   -1.4440    0.0000 C   0  0
    0.3570   -1.8560    0.0000 C   0  0
   -0.3570   -1.4440    0.0000 C   0  0
   -1.0720   -1.8560    0.0000 N   0  0
   -1.0720   -2.6810    0.0000 C   0  0
   -0.3570   -3.0940    0.0000 C   0  0
    0.3570   -2.6810    0.0000 C   0  0
    1.0720   -3.0940    0.0000 C   0  0
   -1.7860   -1.4440    0.0000 C   0  0
   -1.7860   -0.6190    0.0000 C   0  0
   -2.5010   -0.2060    0.0000 C   0  0
   -3.2150   -0.6190    0.0000 C   0  0
   -3.2150   -1.4440    0.0000 C   0  0
   -2.5010   -1.8560    0.0000 C   0  0
   -0.3570   -0.6190    0.0000 C   0  0
    0.3570   -0.2060    0.0000 C   0  0
    0.3570    0.6190    0.0000 C   0  0
   -0.3570    1.0310    0.0000 C   0  0
   -0.3570    1.8560    0.0000 O   0  0
    0.3570    2.2690    0.0000 C   0  0
    0.3570    3.0940    0.0000 C   0  0
    1.0720    3.5060    0.0000 N   0  0
    1.7860    3.0940    0.0000 C   0  0
    2.5010    3.5060    0.0000 C   0  0
    2.5010    4.3310    0.0000 C   0  0
    1.7860    4.7440    0.0000 C   0  0
    1.0720    4.3310    0.0000 C   0  0
   -1.0720    0.6190    0.0000 C   0  0
   -1.0720   -0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 11  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  6 18  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 19  1  0
 18 32  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 31  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04471

> <Synonyms>
2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

> <Origin>
Drug

> <PreferredName>
2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

> <Canonical_Smiles>
Oc1ccc2C(N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4

> <MMDid>
38366

> <Molecular_Formula>
C28H32N2O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.246378

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
   -1.0000   -1.4020    0.0000 O   0  0
   -0.2860   -0.9900    0.0000 C   0  0
    0.4290   -1.4020    0.0000 C   0  0
    0.4290   -2.2280    0.0000 N   0  0
    1.1430   -2.6400    0.0000 N   0  0
    1.8580   -3.0520    0.0000 N   0  0
   -0.2860   -0.1650    0.0000 C   0  0
    0.4290    0.2480    0.0000 C   0  0
    0.4290    1.0720    0.0000 C   0  0
   -0.2860    1.4850    0.0000 C   0  0
   -1.0000    1.0720    0.0000 C   0  0
   -1.0000    0.2480    0.0000 C   0  0
   -0.2860    2.3100    0.0000 N   0  0
   -1.0000    2.7220    0.0000 O   0  0
    0.4290    2.7220    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04472

> <Synonyms>
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

> <Origin>
Drug

> <PreferredName>
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

> <Canonical_Smiles>
OC(CN=N=N)c1ccc(cc1)N(=O)O

> <MMDid>
38367

> <Molecular_Formula>
C8H10N4O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.075291

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
   -0.4550   -1.5380    0.0000 N   0  0
    0.2600   -1.1250    0.0000 C   0  0
    0.9740   -1.5380    0.0000 O   0  0
    0.2600   -0.3000    0.0000 C   0  0
    0.9740    0.1120    0.0000 C   0  0
    0.9740    0.9380    0.0000 C   0  0
    0.2600    1.3500    0.0000 C   0  0
   -0.4550    0.9380    0.0000 C   0  0
   -1.1690    1.3500    0.0000 O   0  0
   -0.4550    0.1120    0.0000 C   0  0
   -1.1690   -0.3000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 10  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04476

> <Synonyms>
Trencam-3,2-Hopo

> <Origin>
Drug

> <PreferredName>
Trencam-3,2-Hopo

> <Canonical_Smiles>
NC(=O)c1cccc(O)c1O

> <MMDid>
38368

> <Molecular_Formula>
C7H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.042594

$$$$

  SciTegic01210911002D

 41 46  0  0  1  0            999 V2000
   -4.1340   -0.7910    0.0000 C   0  0
   -3.3490   -0.5350    0.0000 O   0  0
   -2.7540   -1.0960    0.0000 C   0  0
   -2.9200   -1.9100    0.0000 C   0  0
   -2.3040   -2.4540    0.0000 C   0  0
   -2.4670   -3.2620    0.0000 O   0  0
   -3.2510   -3.5090    0.0000 C   0  0
   -1.5240   -2.2000    0.0000 C   0  0
   -1.3750   -1.3890    0.0000 C   0  0
   -1.9800   -0.8550    0.0000 C   0  0
   -0.5900   -1.3840    0.0000 C   0  0
   -0.3090   -0.6600    0.0000 O   0  0
    0.1190   -1.7480    0.0000 N   0  0
    0.8600   -1.4280    0.0000 C   0  0
    1.5210   -1.9150    0.0000 C   0  0
    1.5120   -2.7410    0.0000 O   0  0
    2.1850   -1.4340    0.0000 C   0  0
    2.9690   -1.6840    0.0000 C   0  0
    3.1360   -2.4900    0.0000 O   0  0
    1.9340   -0.6480    0.0000 O   0  0
    1.1010   -0.6360    0.0000 C   0  0
    0.5070   -0.0130    0.0000 N   0  0
    0.9260    0.6330    0.0000 C   0  0
    0.4040    1.3260    0.0000 N   0  0
   -0.2910    1.0330    0.0000 C   0  0
   -0.8200    1.5440    0.0000 C   0  0
   -0.1890    2.1020    0.0000 N   0  0
    0.6700    2.0450    0.0000 C   0  0
    1.0600    1.3340    0.0000 C   0  0
    1.8590    1.1930    0.0000 C   0  0
    2.3380    1.8650    0.0000 C   0  0
    1.9920    2.6010    0.0000 C   0  0
    2.4660    3.2660    0.0000 C   0  0
    2.1160    4.0120    0.0000 C   0  0
    1.2840    4.0810    0.0000 C   0  0
    0.8150    3.4150    0.0000 C   0  0
    1.1770    2.6770    0.0000 C   0  0
   -1.6010    1.1850    0.0000 N   0  0
   -1.7180    0.3700    0.0000 C   0  0
   -1.0820   -0.1230    0.0000 N   0  0
   -0.2910    0.2210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 41  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 41  2  0
 26 27  1  0
 26 38  2  0
 27 28  1  0
 28 29  1  0
 28 37  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 37  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04477

> <Synonyms>
N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

> <Origin>
Drug

> <PreferredName>
N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

> <Canonical_Smiles>
COc1cc(OC)cc(c1)C(=O)NC2C(O)C(CO)OC2n3cnc4c(NC5CCCc6ccccc56)ncnc34

> <MMDid>
38369

> <Molecular_Formula>
C29H32N6O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.238334

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.8570   -3.3410    0.0000 C   0  0
    0.1430   -2.9290    0.0000 N   0  0
   -0.5720   -3.3410    0.0000 C   0  0
    0.1430   -2.1040    0.0000 S   0  0
    0.9680   -2.1040    0.0000 O   0  0
   -0.6820   -2.1040    0.0000 O   0  0
    0.1430   -1.2790    0.0000 N   0  0
    0.8570   -0.8660    0.0000 C   0  0
    0.8570   -0.0410    0.0000 C   0  0
    0.1430    0.3710    0.0000 N   0  0
   -0.5720   -0.0410    0.0000 C   0  0
   -0.5720   -0.8660    0.0000 C   0  0
    0.1430    1.1960    0.0000 C   0  0
    0.8570    1.6090    0.0000 C   0  0
    0.8570    2.4340    0.0000 C   0  0
    0.1430    2.8460    0.0000 N   0  0
   -0.5720    2.4340    0.0000 C   0  0
   -1.2860    2.8460    0.0000 C   0  0
   -1.2860    3.6710    0.0000 O   0  0
   -0.5720    1.6090    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 20  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04478

> <Synonyms>
Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine

> <Origin>
Drug

> <PreferredName>
Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine

> <Canonical_Smiles>
CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(CO)n2

> <MMDid>
38370

> <Molecular_Formula>
C11H19N5O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.120861

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
   -0.1960   -1.7300    0.0000 O   0  5
    0.5180   -1.3180    0.0000 N   0  3
    1.2330   -1.7300    0.0000 O   0  0
    0.5180   -0.4920    0.0000 C   0  0
    1.2330   -0.0800    0.0000 C   0  0
    1.2330    0.7450    0.0000 C   0  0
    0.5180    1.1580    0.0000 C   0  0
   -0.1960    0.7450    0.0000 C   0  0
   -0.9810    1.0000    0.0000 C   0  0
   -1.2360    1.7850    0.0000 O   0  0
   -1.4660    0.3320    0.0000 C   0  0
   -0.9810   -0.3350    0.0000 C   0  0
   -0.1960   -0.0800    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04479

> <Synonyms>
4-Nitro-Inden-1-One

> <Origin>
Drug

> <PreferredName>
4-Nitro-Inden-1-One

> <Canonical_Smiles>
[O-][N+](=O)c1cccc2C(=O)C=Cc12

> <MMDid>
38371

> <Molecular_Formula>
C9H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.026944

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    2.3430   -0.5810    0.0000 C   0  0
    1.9300    0.1340    0.0000 C   0  0
    2.3430    0.8480    0.0000 C   0  0
    1.9300    1.5620    0.0000 C   0  0
    1.1060    1.5620    0.0000 C   0  0
    0.6930    0.8480    0.0000 C   0  0
    1.1060    0.1340    0.0000 N   0  0
   -0.1320    0.8480    0.0000 C   0  0
   -0.6170    1.5150    0.0000 N   0  0
   -1.4020    1.2600    0.0000 N   0  0
   -2.1860    1.5150    0.0000 C   0  0
   -2.6710    0.8480    0.0000 C   0  0
   -2.1860    0.1800    0.0000 C   0  0
   -1.4020    0.4360    0.0000 C   0  0
   -0.6170    0.1800    0.0000 C   0  0
   -0.3620   -0.6040    0.0000 C   0  0
   -0.9140   -1.2170    0.0000 C   0  0
   -0.6590   -2.0020    0.0000 C   0  0
    0.1480   -2.1730    0.0000 C   0  0
    0.4030   -2.9580    0.0000 F   0  0
    0.7000   -1.5600    0.0000 C   0  0
    0.4450   -0.7760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 15  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 22  2  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04480

> <Synonyms>
3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole

> <Origin>
Drug

> <PreferredName>
3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole

> <Canonical_Smiles>
Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4

> <MMDid>
38372

> <Molecular_Formula>
C18H16FN3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.1328252

$$$$

  SciTegic01210911002D

 36 38  0  0  1  0            999 V2000
   -3.6030   -4.0070    0.0000 N   0  0
   -3.3480   -3.2230    0.0000 C   0  0
   -2.5410   -3.0510    0.0000 N   0  0
   -2.2860   -2.2670    0.0000 C   0  0
   -1.4790   -2.0950    0.0000 O   0  0
   -2.8380   -1.6540    0.0000 N   0  0
   -3.6450   -1.8250    0.0000 C   0  0
   -3.9000   -2.6100    0.0000 C   0  0
   -2.5830   -0.8690    0.0000 C   0  0
   -1.7980   -0.6140    0.0000 O   0  0
   -1.7980    0.2110    0.0000 C   0  0
   -1.1310    0.6960    0.0000 C   0  0
   -0.3770    0.3600    0.0000 O   0  0
    0.2900    0.8450    0.0000 P   0  0
   -0.1950    1.5130    0.0000 O   0  0
    0.7750    0.1780    0.0000 O   0  0
    0.9580    1.3300    0.0000 O   0  0
    1.7110    0.9950    0.0000 C   0  0
    1.7980    0.1740    0.0000 C   0  0
    2.5510   -0.1610    0.0000 C   0  0
    2.6370   -0.9820    0.0000 O   0  0
    3.2190    0.3240    0.0000 C   0  0
    3.9720   -0.0120    0.0000 O   0  0
    3.1320    1.1440    0.0000 C   0  0
    2.3790    1.4800    0.0000 O   0  0
    3.8000    1.6290    0.0000 C   0  0
    3.7140    2.4500    0.0000 O   0  0
    4.5540    1.2940    0.0000 C   0  0
    5.2210    1.7780    0.0000 O   0  0
    1.2260    1.6620    0.0000 C   0  0
    1.5620    2.4160    0.0000 O   0  0
    0.4060    1.5760    0.0000 O   0  0
   -2.5830    0.4660    0.0000 C   0  0
   -2.8380    1.2510    0.0000 O   0  0
   -3.0680   -0.2010    0.0000 C   0  0
   -3.8930   -0.2010    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 35  1  0
 10 11  1  0
 11 12  1  0
 11 33  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 25  1  0
 18 30  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04482

> <Synonyms>
Cmp-2-Keto-3-Deoxy-Octulosonic Acid

> <Origin>
Drug

> <PreferredName>
Cmp-2-Keto-3-Deoxy-Octulosonic Acid

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OC3(CC(O)C(O)C(O3)C(O)CO)C(=O)O)C(O)C2O

> <MMDid>
38373

> <Molecular_Formula>
C17H26N3O15P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.110159

$$$$

  SciTegic01210911002D

 11 11  0  0  1  0            999 V2000
    5.4640    1.0950    0.0000 O   0  0
    3.7320    2.0950    0.0000 N   0  0
    3.7320    1.0950    0.0000 C   0  0  1  0  0  0
    2.8660    0.5950    0.0000 C   0  0
    2.8660   -0.4050    0.0000 C   0  0
    4.5980    0.5950    0.0000 C   0  0
    3.7320   -0.9050    0.0000 C   0  0
    2.0000   -0.9050    0.0000 C   0  0
    3.7320   -1.9050    0.0000 C   0  0
    2.0000   -1.9050    0.0000 C   0  0
    2.8660   -2.4050    0.0000 C   0  0
  1  6  1  0
  3  2  1  6
  3  4  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  5  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04484

> <Synonyms>
L-Phenylalaninol

> <Origin>
Drug

> <PreferredName>
L-Phenylalaninol

> <Canonical_Smiles>
N[C@H](CO)Cc1ccccc1

> <MMDid>
38374

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
    3.5780   -0.0230    0.0000 N   0  0
    2.8390   -0.3890    0.0000 C   0  0
    2.1520    0.0690    0.0000 C   0  0
    1.4130   -0.2970    0.0000 C   0  0
    0.7260    0.1600    0.0000 C   0  0
   -0.0130   -0.2060    0.0000 C   0  0
   -0.7000    0.2520    0.0000 C   0  0
   -1.4390   -0.1140    0.0000 C   0  0
   -1.4920   -0.9380    0.0000 N   0  0
   -2.1260    0.3430    0.0000 C   0  0
   -2.0730    1.1660    0.0000 O   0  0
   -2.8650   -0.0230    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04486

> <Synonyms>
(2s)-2,8-Diaminooctanoic Acid

> <Origin>
Drug

> <PreferredName>
(2s)-2,8-Diaminooctanoic Acid

> <Canonical_Smiles>
NCCCCCCC(N)C(=O)O

> <MMDid>
38375

> <Molecular_Formula>
C8H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.136828

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
   -1.0600    1.0820    0.0000 C   0  0
   -0.3030    0.7540    0.0000 N   0  0
   -0.2080   -0.0660    0.0000 C   0  0
    0.5490   -0.3930    0.0000 C   0  0
    1.2110    0.0980    0.0000 C   0  0
    1.1170    0.9180    0.0000 C   0  0
    1.9680   -0.2300    0.0000 C   0  0
   -0.8710   -0.5570    0.0000 C   0  0
   -0.7760   -1.3770    0.0000 O   0  0
   -1.6280   -0.2300    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04487

> <Synonyms>
N-Methylleucine

> <Origin>
Drug

> <PreferredName>
N-Methylleucine

> <Canonical_Smiles>
CNC(CC(C)C)C(=O)O

> <MMDid>
38376

> <Molecular_Formula>
C7H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.110279

$$$$

  SciTegic01210911002D

 33 34  0  0  1  0            999 V2000
    4.1390   -3.5110    0.0000 C   0  0
    4.1390   -2.6860    0.0000 C   0  0
    4.8530   -2.2740    0.0000 O   0  0
    3.4240   -2.2740    0.0000 O   0  0
    2.7100   -2.6860    0.0000 C   0  0
    1.9950   -2.2740    0.0000 C   0  0
    1.9950   -1.4490    0.0000 C   0  0
    1.2810   -1.0360    0.0000 S   0  0
    0.5660   -1.4490    0.0000 C   0  0
   -0.2590   -1.4490    0.0000 C   0  0
   -0.8420   -0.8650    0.0000 N   0  0
   -0.6280   -0.0680    0.0000 C   0  0
    0.1680    0.1450    0.0000 O   0  0
   -1.2120    0.5150    0.0000 C   0  0
   -0.9980    1.3120    0.0000 C   0  0
   -1.5820    1.8950    0.0000 C   0  0
   -1.3680    2.6920    0.0000 C   0  0
   -1.9520    3.2760    0.0000 C   0  0
   -1.7380    4.0720    0.0000 N   0  0
   -2.3210    4.6560    0.0000 C   0  0
   -3.1180    4.4420    0.0000 O   0  0
   -2.1080    5.4530    0.0000 C   0  0
   -2.6910    6.0360    0.0000 N   0  3
   -2.7480    3.0620    0.0000 C   0  0
   -2.9620    2.2650    0.0000 O   0  5
   -3.3320    3.6450    0.0000 O   0  0
   -0.2590   -2.2740    0.0000 C   0  0
   -0.8420   -2.8570    0.0000 O   0  0
    0.5660   -2.2740    0.0000 N   0  0
    1.2810   -2.6860    0.0000 C   0  0
    1.2810   -3.5110    0.0000 C   0  0
    1.9950   -3.9240    0.0000 O   0  5
    0.5660   -3.9240    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 27  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  3  23   1  25  -1  32  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04488

> <Synonyms>
(6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate

> <Origin>
Drug

> <PreferredName>
(6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate

> <Canonical_Smiles>
CC(=O)OCC1CSC2C(NC(=O)CCCCC(NC(=O)C[NH3+])C(=O)[O-])C(=O)N2C1C(=O)[O-]

> <MMDid>
38377

> <Molecular_Formula>
C19H27N4O9S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
487.149328

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
    2.6270    1.4640    0.0000 N   0  0
    2.6800    0.6400    0.0000 C   0  0
    3.4190    0.2740    0.0000 N   0  0
    1.9930    0.1830    0.0000 N   0  0
    1.2540    0.5490    0.0000 C   0  0
    0.5670    0.0920    0.0000 C   0  0
   -0.1720    0.4570    0.0000 S   0  0
   -0.8590    0.0000    0.0000 C   0  0
   -1.5980    0.3660    0.0000 C   0  0
   -2.2850   -0.0920    0.0000 C   0  0
   -2.2320   -0.9150    0.0000 O   0  0
   -3.0250    0.2740    0.0000 O   0  0
   -0.8060   -0.8230    0.0000 C   0  0
   -0.0670   -1.1890    0.0000 O   0  0
   -1.4930   -1.2810    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04489

> <Synonyms>
Guanidinoethylmercaptosuccinic acid

> <Origin>
Drug

> <PreferredName>
Guanidinoethylmercaptosuccinic acid

> <Canonical_Smiles>
NC(=N)NCCSC(CC(=O)O)C(=O)O

> <MMDid>
38378

> <Molecular_Formula>
C7H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.062678

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.6250   -1.5980    0.0000 S   0  0
   -0.0890   -1.1860    0.0000 C   0  0
   -0.0890   -0.3610    0.0000 C   0  0
    0.6250    0.0520    0.0000 C   0  0
    0.6250    0.8770    0.0000 C   0  0
   -0.0890    1.2890    0.0000 C   0  0
   -0.8040    0.8770    0.0000 N   0  0
   -0.8040    0.0520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04490

> <Synonyms>
3-(Mercaptomethylene)Pyridine

> <Origin>
Drug

> <PreferredName>
3-(Mercaptomethylene)Pyridine

> <Canonical_Smiles>
SCc1cccnc1

> <MMDid>
38379

> <Molecular_Formula>
C6H7NS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.02992

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    1.4290    0.7420    0.0000 C   0  0
    1.4290   -0.0820    0.0000 C   0  0
    2.1430   -0.4950    0.0000 C   0  0
    0.7140   -0.4950    0.0000 O   0  0
    0.0000   -0.0820    0.0000 P   0  0
    0.0000    0.7420    0.0000 O   0  0
   -0.7140   -0.4950    0.0000 O   0  0
   -1.4290   -0.0820    0.0000 C   0  0
   -1.4290    0.7420    0.0000 C   0  0
   -2.1430   -0.4950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04491

> <Synonyms>
Diisopropylphosphono Group

> <Origin>
Drug

> <PreferredName>
Diisopropylphosphono Group

> <Canonical_Smiles>
CC(C)OP(=O)OC(C)C

> <MMDid>
38380

> <Molecular_Formula>
C6H15O3P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.075882

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5
    0.0000    0.0000    0.0000 Mo  0  1
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  CHG  2   1  -1   2   3
M  END
> <Source>
DrugBank

> <Source_Id>
DB04494

> <Synonyms>
Mo(Vi)(=O)(Oh)2 Cluster

> <Origin>
Drug

> <PreferredName>
Mo(Vi)(=O)(Oh)2 Cluster

> <Canonical_Smiles>
O[Mo+3](O)[O-]

> <MMDid>
38381

> <Molecular_Formula>
H2MoO3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
141.908303

$$$$

  SciTegic01210911002D

 41 44  0  0  1  0            999 V2000
   -0.8510    3.5390    0.0000 C   0  0
   -0.4380    2.8240    0.0000 C   0  0
    0.2760    3.2370    0.0000 O   0  0
   -0.4380    1.9990    0.0000 N   0  0
   -1.1530    1.5870    0.0000 C   0  0
   -1.8670    1.9990    0.0000 C   0  0
   -1.8670    2.8240    0.0000 C   0  0
   -1.1530    3.2370    0.0000 C   0  0
   -1.1530    4.0620    0.0000 C   0  0
   -1.8670    4.4740    0.0000 C   0  0
   -1.8670    5.2990    0.0000 O   0  0
   -1.1530    5.7120    0.0000 P   0  0
   -1.5650    6.4260    0.0000 O   0  0
   -0.7400    4.9970    0.0000 O   0  0
   -0.4380    6.1240    0.0000 O   0  0
   -2.5820    4.0620    0.0000 C   0  0
   -2.5820    3.2370    0.0000 C   0  0
   -1.1530    0.7620    0.0000 C   0  0
   -1.8670    0.3490    0.0000 O   0  0
   -0.4380    0.3490    0.0000 N   0  0
   -0.4380   -0.4760    0.0000 C   0  0
   -1.1820   -0.8340    0.0000 C   0  0
   -1.3650   -1.6380    0.0000 C   0  0
   -0.8510   -2.2830    0.0000 C   0  0
   -0.0260   -2.2830    0.0000 C   0  0
    0.4880   -1.6380    0.0000 N   0  0
    1.2930   -1.8220    0.0000 C   0  0
    1.5360   -2.6100    0.0000 C   0  0
    0.9750   -3.2150    0.0000 C   0  0
    1.2180   -4.0030    0.0000 C   0  0
    2.0220   -4.1870    0.0000 C   0  0
    2.5830   -3.5820    0.0000 C   0  0
    2.3400   -2.7940    0.0000 C   0  0
    2.2650   -4.9750    0.0000 C   0  0
    1.7040   -5.5800    0.0000 C   0  0
    1.9480   -6.3680    0.0000 C   0  0
    2.7520   -6.5520    0.0000 C   0  0
    3.3130   -5.9470    0.0000 C   0  0
    3.0700   -5.1590    0.0000 C   0  0
    0.3050   -0.8340    0.0000 C   0  0
    0.9500   -0.3190    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  7  8  1  0
  7 17  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 40  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 40  1  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 34  1  0
 32 33  1  0
 34 35  1  0
 34 39  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04495

> <Synonyms>
RU81843

> <Origin>
Drug

> <PreferredName>
RU81843

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O

> <MMDid>
38382

> <Molecular_Formula>
C30H34N3O7P

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.213439

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    3.0100   -0.2260    0.0000 O   0  0
    2.2440   -0.5320    0.0000 N   0  0
    1.5950   -0.0220    0.0000 C   0  0
    1.7130    0.7950    0.0000 O   0  0
    0.8290   -0.3280    0.0000 C   0  0
    0.7110   -1.1450    0.0000 O   0  0
    0.1810    0.1820    0.0000 C   0  0
    0.2990    0.9990    0.0000 O   0  0
   -0.5850   -0.1240    0.0000 C   0  0
   -1.2330    0.3860    0.0000 O   0  0
   -1.9990    0.0800    0.0000 P   0  0
   -1.6930   -0.6860    0.0000 O   0  0
   -2.3060    0.8460    0.0000 O   0  0
   -2.7650   -0.2260    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04496

> <Synonyms>
4-Phospho-D-Erythronohydroxamic Acid

> <Origin>
Drug

> <PreferredName>
4-Phospho-D-Erythronohydroxamic Acid

> <Canonical_Smiles>
ONC(=O)C(O)C(O)COP(=O)(O)O

> <MMDid>
38383

> <Molecular_Formula>
C4H10NO8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.014406

$$$$

  SciTegic01210911002D

 40 43  0  0  1  0            999 V2000
    0.1690   -4.5960    0.0000 N   0  0
    0.1690   -3.7710    0.0000 C   0  0
    0.8840   -3.3580    0.0000 N   0  0
    0.8840   -2.5330    0.0000 C   0  0
    0.1690   -2.1210    0.0000 N   0  3
   -0.5450   -2.5330    0.0000 C   0  0
   -1.3300   -2.2780    0.0000 N   0  0
   -1.8150   -2.9460    0.0000 C   0  0
   -1.3300   -3.6130    0.0000 N   0  0
   -0.5450   -3.3580    0.0000 C   0  0
   -1.5850   -1.4940    0.0000 C   0  0
   -1.1000   -0.8260    0.0000 O   0  0
   -1.5850   -0.1590    0.0000 C   0  0
   -1.3300    0.6260    0.0000 C   0  0
   -0.5230    0.7970    0.0000 O   0  0
   -0.2680    1.5820    0.0000 P   0  0
   -1.0530    1.8370    0.0000 O   0  0
    0.5170    1.3270    0.0000 O   0  0
   -0.0130    2.3670    0.0000 O   0  0
    0.7940    2.5380    0.0000 P   0  0
    0.6220    3.3450    0.0000 O   0  0
    0.9650    1.7310    0.0000 O   0  0
    1.6010    2.7100    0.0000 O   0  0
    2.1530    2.0970    0.0000 C   0  0
    2.9600    2.2680    0.0000 C   0  0
    3.5730    1.7160    0.0000 O   0  0
    4.2870    2.1290    0.0000 C   0  0
    5.0410    1.7930    0.0000 O   0  0
    4.1160    2.9360    0.0000 C   0  0
    4.6680    3.5490    0.0000 O   0  0
    3.2950    3.0220    0.0000 C   0  0
    2.8830    3.7360    0.0000 O   0  0
   -2.3700   -0.4140    0.0000 C   0  0
   -3.0370    0.0710    0.0000 O   0  0
   -2.3700   -1.2390    0.0000 C   0  0
   -3.0370   -1.7240    0.0000 O   0  0
   -3.7910   -1.3880    0.0000 P   0  0
   -4.1260   -2.1420    0.0000 O   0  0
   -3.4550   -0.6340    0.0000 O   0  0
   -4.5440   -1.0520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 35  1  0
 12 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04497

> <Synonyms>
2'-Monophosphoadenosine-5'-Diphosphoribose

> <Origin>
Drug

> <PreferredName>
2'-Monophosphoadenosine-5'-Diphosphoribose

> <Canonical_Smiles>
Nc1nc[nH+]c2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O)C(O)C3OP(=O)(O)O

> <MMDid>
38384

> <Molecular_Formula>
C15H25N5O17P3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
640.046385

$$$$

  SciTegic01210911002D

 94101  0  0  1  0            999 V2000
    0.7750   -6.3630    0.0000 C   0  0
    0.0610   -6.7760    0.0000 C   0  0
    0.0610   -7.6000    0.0000 O   0  0
   -0.6540   -6.3630    0.0000 N   0  0
   -0.6540   -5.5380    0.0000 C   0  0
    0.0610   -5.1260    0.0000 C   0  0
    0.0610   -4.3000    0.0000 O   0  0
   -0.6540   -3.8880    0.0000 C   0  0
   -0.6540   -3.0630    0.0000 C   0  0
    0.0610   -2.6500    0.0000 O   0  0
   -1.3680   -4.3000    0.0000 C   0  0
   -2.0830   -3.8880    0.0000 O   0  0
   -2.0830   -3.0630    0.0000 C   0  0
   -1.3680   -2.6500    0.0000 O   0  0
   -1.3680   -1.8260    0.0000 C   0  0
   -0.6540   -1.4130    0.0000 C   0  0
    0.0610   -1.8260    0.0000 O   0  0
   -2.0830   -1.4130    0.0000 C   0  0
   -2.0830   -0.5880    0.0000 O   0  0
   -1.3680   -0.1760    0.0000 C   0  0
   -0.6540   -0.5880    0.0000 O   0  0
    0.0610   -0.1760    0.0000 C   0  0
    0.7750   -0.5880    0.0000 C   0  0
    0.7750   -1.4130    0.0000 O   0  0
    1.4900   -1.8260    0.0000 C   0  0
    1.4900   -2.6500    0.0000 O   0  0
    2.2040   -3.0630    0.0000 C   0  0
    2.2040   -3.8880    0.0000 C   0  0
    1.4900   -4.3000    0.0000 O   0  0
    2.9190   -2.6500    0.0000 C   0  0
    3.6330   -3.0630    0.0000 O   0  0
    2.9190   -1.8260    0.0000 C   0  0
    3.6330   -1.4130    0.0000 O   0  0
    4.3480   -1.8260    0.0000 C   0  0
    4.3480   -2.6500    0.0000 O   0  0
    5.0620   -3.0630    0.0000 C   0  0
    5.0620   -3.8880    0.0000 C   0  0
    4.3480   -4.3000    0.0000 O   0  0
    5.7770   -2.6500    0.0000 C   0  0
    6.4910   -3.0630    0.0000 O   0  0
    5.7770   -1.8260    0.0000 C   0  0
    6.4910   -1.4130    0.0000 O   0  0
    5.0620   -1.4130    0.0000 C   0  0
    5.0620   -0.5880    0.0000 O   0  0
    2.2040   -1.4130    0.0000 C   0  0
    2.2040   -0.5880    0.0000 O   0  0
    0.0610    0.6500    0.0000 C   0  0
    0.7750    1.0620    0.0000 O   0  0
   -0.6540    1.0620    0.0000 C   0  0
   -0.6540    1.8870    0.0000 O   0  0
    0.0610    2.3000    0.0000 C   0  0
    0.7750    1.8870    0.0000 O   0  0
    1.4900    2.3000    0.0000 C   0  0
    2.2040    1.8870    0.0000 C   0  0
    2.2040    1.0620    0.0000 O   0  0
    1.4900    3.1240    0.0000 C   0  0
    2.2040    3.5370    0.0000 O   0  0
    0.7750    3.5370    0.0000 C   0  0
    0.7750    4.3620    0.0000 O   0  0
    0.0610    3.1240    0.0000 C   0  0
   -0.6540    3.5370    0.0000 O   0  0
   -0.6540    4.3620    0.0000 C   0  0
    0.0610    4.7740    0.0000 O   0  0
    0.0610    5.6000    0.0000 C   0  0
    0.7750    6.0120    0.0000 C   0  0
    1.4900    5.6000    0.0000 O   0  0
   -0.6540    6.0120    0.0000 C   0  0
   -0.6540    6.8370    0.0000 O   0  0
   -1.3680    5.6000    0.0000 C   0  0
   -2.0830    6.0120    0.0000 O   0  0
   -1.3680    4.7740    0.0000 C   0  0
   -2.0830    4.3620    0.0000 O   0  0
   -2.7970    4.7740    0.0000 C   0  0
   -2.7970    5.6000    0.0000 O   0  0
   -3.5120    6.0120    0.0000 C   0  0
   -3.5120    6.8370    0.0000 C   0  0
   -2.7970    7.2500    0.0000 O   0  0
   -4.2260    5.6000    0.0000 C   0  0
   -4.9400    6.0120    0.0000 O   0  0
   -4.2260    4.7740    0.0000 C   0  0
   -4.9400    4.3620    0.0000 O   0  0
   -3.5120    4.3620    0.0000 C   0  0
   -3.5120    3.5370    0.0000 O   0  0
   -1.3680    0.6500    0.0000 C   0  0
   -2.0830    1.0620    0.0000 O   0  0
   -2.7970   -1.8260    0.0000 C   0  0
   -3.5120   -1.4130    0.0000 O   0  0
   -2.7970   -2.6500    0.0000 C   0  0
   -3.5120   -3.0630    0.0000 N   0  0
   -4.2260   -2.6500    0.0000 C   0  0
   -4.2260   -1.8260    0.0000 C   0  0
   -4.9400   -3.0630    0.0000 O   0  0
   -1.3680   -5.1260    0.0000 C   0  0
   -2.0830   -5.5380    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 93  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 11 12  1  0
 11 93  1  0
 12 13  1  0
 13 14  1  0
 13 88  1  0
 14 15  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 18 19  1  0
 18 86  1  0
 19 20  1  0
 20 21  1  0
 20 84  1  0
 21 22  1  0
 22 23  1  0
 22 47  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 45  1  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 45  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 36 37  1  0
 36 39  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 45 46  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 84  1  0
 50 51  1  0
 51 52  1  0
 51 60  1  0
 52 53  1  0
 53 54  1  0
 53 56  1  0
 54 55  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 71  1  0
 63 64  1  0
 64 65  1  0
 64 67  1  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 82  1  0
 74 75  1  0
 75 76  1  0
 75 78  1  0
 76 77  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 84 85  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 90 92  2  0
 93 94  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04498

> <Synonyms>
Aspartate Semialdehyde

> <Origin>
Drug

> <PreferredName>
Aspartate Semialdehyde

> <Canonical_Smiles>
CC(=O)NC1COC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C3O)C(O)C2NC(=O)C)C1O

> <MMDid>
38385

> <Molecular_Formula>
C52H88N2O40

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
2

> <O_Count>
40

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1380.491348

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    2.0000   -2.6900    0.0000 O   0  0
    4.5980    1.8100    0.0000 O   0  0
    3.7320   -2.6900    0.0000 O   0  0
    2.8660    1.8100    0.0000 N   0  0
    2.8660    0.8100    0.0000 C   0  0
    2.8660   -1.1900    0.0000 C   0  0
    2.0000    0.3100    0.0000 C   0  0
    3.7320    0.3100    0.0000 C   0  0
    2.0000   -0.6900    0.0000 C   0  0
    3.7320   -0.6900    0.0000 C   0  0
    3.7320    2.3100    0.0000 C   0  0
    2.8660   -2.1900    0.0000 C   0  0
    3.7320    3.3100    0.0000 C   0  0
  1 12  1  0
  2 11  2  0
  3 12  2  0
  4  5  1  0
  4 11  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  6 12  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04500

> <Synonyms>
4-acetamidobenzoic acid

> <Origin>
Drug

> <PreferredName>
4-acetamidobenzoic acid

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1)C(=O)O

> <MMDid>
38386

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210911002D

 43 46  0  0  1  0            999 V2000
    0.6110    2.7990    0.0000 O   0  0
    1.0230    2.0840    0.0000 C   0  0
    1.0230    1.2590    0.0000 N   0  0
    0.3090    0.8470    0.0000 C   0  0
   -0.4060    1.2590    0.0000 C   0  0
   -0.4060    2.0840    0.0000 C   0  0
    0.3090    2.4970    0.0000 C   0  0
    0.3090    3.3220    0.0000 C   0  0
   -0.4060    3.7340    0.0000 C   0  0
   -1.1200    3.3220    0.0000 C   0  0
   -1.1200    2.4970    0.0000 C   0  0
    0.3090    0.0220    0.0000 C   0  0
    1.0230   -0.3910    0.0000 O   0  0
   -0.4060   -0.3910    0.0000 N   0  0
   -0.4060   -1.2160    0.0000 C   0  0
    0.3090   -1.6280    0.0000 C   0  0
    0.3090   -2.4530    0.0000 C   0  0
    1.0230   -2.8660    0.0000 C   0  0
    1.0230   -3.6910    0.0000 C   0  0
    1.7380   -4.1030    0.0000 C   0  0
    2.4520   -3.6910    0.0000 C   0  0
    2.4520   -2.8660    0.0000 C   0  0
    1.7380   -2.4530    0.0000 C   0  0
   -1.1200   -1.6280    0.0000 C   0  0
   -1.1200   -2.4530    0.0000 C   0  0
   -1.8350   -2.8660    0.0000 S   0  0
   -1.4220   -3.5800    0.0000 O   0  0
   -2.2470   -2.1510    0.0000 O   0  0
   -2.5490   -3.2780    0.0000 O   0  0
   -3.2640   -2.8660    0.0000 C   0  0
   -3.2640   -2.0410    0.0000 C   0  0
   -3.9780   -1.6280    0.0000 C   0  0
   -4.6930   -2.0410    0.0000 C   0  0
   -4.6930   -2.8660    0.0000 C   0  0
   -3.9780   -3.2780    0.0000 C   0  0
    1.7380    2.4970    0.0000 O   0  0
    1.7380    3.3220    0.0000 C   0  0
    2.4520    3.7340    0.0000 C   0  0
    3.1670    3.3220    0.0000 C   0  0
    3.8810    3.7340    0.0000 C   0  0
    3.8810    4.5590    0.0000 C   0  0
    3.1670    4.9720    0.0000 C   0  0
    2.4520    4.5590    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 36  1  0
  3  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 43  2  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04502

> <Synonyms>
WRR-204

> <Origin>
Drug

> <PreferredName>
WRR-204

> <Canonical_Smiles>
O=C(NC(Cc1ccccc1)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)Oc3ccccc3)OCc4ccccc4

> <MMDid>
38387

> <Molecular_Formula>
C34H36N2O6S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.229409

$$$$

  SciTegic01210911002D

 29 30  0  0  1  0            999 V2000
    1.4090   -4.3700    0.0000 O   0  0
    0.6020   -4.5410    0.0000 C   0  0
    0.3470   -5.3260    0.0000 O   0  0
    0.0500   -3.9280    0.0000 C   0  0
    0.3050   -3.1440    0.0000 C   0  0
   -0.2470   -2.5300    0.0000 C   0  0
    0.0080   -1.7460    0.0000 N   0  0
   -0.5440   -1.1330    0.0000 C   0  0
   -1.3510   -1.3040    0.0000 O   0  0
   -0.2890   -0.3480    0.0000 C   0  0
    0.5180   -0.1770    0.0000 C   0  0
    0.7720    0.6080    0.0000 C   0  0
    0.2200    1.2210    0.0000 C   0  0
   -0.5860    1.0500    0.0000 C   0  0
   -0.8410    0.2650    0.0000 C   0  0
    0.4750    2.0060    0.0000 S   0  0
    1.2600    1.7510    0.0000 O   0  0
   -0.3090    2.2610    0.0000 O   0  0
    0.7300    2.7900    0.0000 N   0  0
    1.5150    3.0450    0.0000 C   0  0
    1.5150    3.8700    0.0000 C   0  0
    0.7300    4.1250    0.0000 C   0  0
    0.2460    3.4580    0.0000 C   0  0
   -0.5800    3.4580    0.0000 C   0  0
   -0.9920    2.7430    0.0000 O   0  0
   -0.9920    4.1720    0.0000 O   0  0
   -1.0540   -2.7020    0.0000 C   0  0
   -1.6060   -2.0890    0.0000 O   0  0
   -1.3090   -3.4870    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 27  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 29  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04503

> <Synonyms>
Sp-722

> <Origin>
Drug

> <PreferredName>
Sp-722

> <Canonical_Smiles>
OC(=O)CCC(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O)C(=O)O

> <MMDid>
38388

> <Molecular_Formula>
C17H20N2O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.088954

$$$$

  SciTegic01210911002D

  7  7  0  0  1  0            999 V2000
    0.0000   -1.4140    0.0000 N   0  0
    0.0000   -0.5890    0.0000 C   0  0
    0.7140   -0.1770    0.0000 C   0  0
    0.7140    0.6480    0.0000 C   0  0
    0.0000    1.0610    0.0000 C   0  0
   -0.7140    0.6480    0.0000 N   0  0
   -0.7140   -0.1770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04504

> <Synonyms>
(3s)-2,3,4,5-Tetrahydropyridin-3-Amine

> <Origin>
Drug

> <PreferredName>
(3s)-2,3,4,5-Tetrahydropyridin-3-Amine

> <Canonical_Smiles>
NC1CCC=NC1

> <MMDid>
38389

> <Molecular_Formula>
C5H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.084398

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   -0.2660    2.5170    0.0000 C   0  0
    0.5590    2.5170    0.0000 O   0  0
    0.9720    1.8020    0.0000 C   0  0
    0.5590    1.0880    0.0000 C   0  0
    0.9720    0.3730    0.0000 C   0  0
    0.5590   -0.3410    0.0000 C   0  0
   -0.2660   -0.3410    0.0000 C   0  0
   -0.7510    0.3260    0.0000 N   0  0
   -1.5350    0.0710    0.0000 C   0  0
   -2.2500    0.4840    0.0000 C   0  0
   -2.2500    1.3090    0.0000 N   0  0
   -2.9640    0.0710    0.0000 N   0  0
   -2.9640   -0.7540    0.0000 C   0  0
   -2.2500   -1.1660    0.0000 N   0  0
   -1.5350   -0.7540    0.0000 C   0  0
   -0.7510   -1.0090    0.0000 N   0  0
   -0.4960   -1.7930    0.0000 C   0  0
   -1.0480   -2.4060    0.0000 C   0  0
   -0.7930   -3.1910    0.0000 C   0  0
   -1.3450   -3.8040    0.0000 C   0  0
   -1.8970   -4.4170    0.0000 C   0  0
    1.7970    0.3730    0.0000 C   0  0
    2.2090   -0.3410    0.0000 Cl  0  0
    2.2090    1.0880    0.0000 C   0  0
    3.0340    1.0880    0.0000 O   0  0
    3.4470    0.3730    0.0000 C   0  0
    1.7970    1.8020    0.0000 C   0  0
    2.2090    2.5170    0.0000 O   0  0
    3.0340    2.5170    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 27  2  0
  4  5  2  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  7  8  2  0
  7 16  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04505

> <Synonyms>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

> <Origin>
Drug

> <PreferredName>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

> <Canonical_Smiles>
COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC

> <MMDid>
38390

> <Molecular_Formula>
C20H22ClN5O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
415.14111771

$$$$

  SciTegic01210911002D

 13 13  0  0  1  0            999 V2000
    0.6050   -1.9990    0.0000 C   0  0
   -0.1100   -1.5860    0.0000 O   0  0
   -0.1100   -0.7620    0.0000 C   0  0
    0.6050   -0.3490    0.0000 O   0  0
    0.6050    0.4760    0.0000 C   0  0
    1.3190    0.8880    0.0000 C   0  0
    2.0340    0.4760    0.0000 S   0  0
   -0.1100    0.8880    0.0000 C   0  0
   -0.1100    1.7140    0.0000 O   0  0
   -0.8240    0.4760    0.0000 C   0  0
   -1.5390    0.8880    0.0000 O   0  0
   -0.8240   -0.3490    0.0000 C   0  0
   -1.5390   -0.7620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04508

> <Synonyms>
Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside

> <Origin>
Drug

> <PreferredName>
Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside

> <Canonical_Smiles>
COC1OC(C=S)C(O)C(O)C1O

> <MMDid>
38391

> <Molecular_Formula>
C7H12O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.040546

$$$$

  SciTegic01210911002D

 25 29  0  0  1  0            999 V2000
   -0.5730    2.0590    0.0000 C   0  0
   -0.4880    1.2220    0.0000 N   0  3
    0.2350    0.8060    0.0000 C   0  0
    0.0560   -0.0880    0.0000 C   0  0
   -0.4750   -0.5320    0.0000 C   0  0
   -0.4750   -1.3100    0.0000 C   0  0
    0.3530   -1.6570    0.0000 O   0  0
    0.8710   -1.0440    0.0000 C   0  0
    1.7080   -0.9270    0.0000 C   0  0
    2.5810   -0.7850    0.0000 O   0  0
    1.9780   -0.1410    0.0000 C   0  0
    1.4930    0.5120    0.0000 C   0  0
    0.5680    0.2940    0.0000 C   0  0
   -0.2570    0.7850    0.0000 C   0  0
   -1.1430    0.8190    0.0000 C   0  0
   -1.1900   -0.0470    0.0000 C   0  0
   -1.8820    0.4450    0.0000 O   0  0
   -1.9070   -0.4640    0.0000 C   0  0
   -1.9670   -1.2380    0.0000 C   0  0
   -1.2680   -1.7030    0.0000 C   0  0
   -1.6350   -2.4970    0.0000 O   0  0
    0.4090   -0.4210    0.0000 C   0  0
    0.3260    1.6720    0.0000 C   0  0
    1.1470    1.7490    0.0000 C   0  0
    1.5350    2.4910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  2 23  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  5 22  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  8 22  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 23 24  1  0
 24 25  2  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04509

> <Synonyms>
N-Methylnaloxonium

> <Origin>
Drug

> <PreferredName>
N-Methylnaloxonium

> <Canonical_Smiles>
C[N+]1(CC=C)CCC23C4Oc5c(O)ccc(CC1C2(O)CCC4=O)c35

> <MMDid>
38392

> <Molecular_Formula>
C20H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
342.171083

$$$$

  SciTegic01210911002D

 16 15  0  0  1  0            999 V2000
    3.6620   -0.0520    0.0000 C   0  0
    2.9470   -0.4640    0.0000 S   0  0
    2.2330   -0.0520    0.0000 C   0  0
    1.5180   -0.4640    0.0000 C   0  0
    0.8040   -0.0520    0.0000 C   0  0
    0.0890   -0.4640    0.0000 N   0  0
   -0.6250   -0.0520    0.0000 C   0  0
   -0.6250    0.7730    0.0000 O   0  0
   -1.3400   -0.4640    0.0000 C   0  0
   -2.0540   -0.0520    0.0000 C   0  0
   -2.7690   -0.4640    0.0000 C   0  0
   -2.7690   -1.2890    0.0000 O   0  0
   -3.4830   -0.0520    0.0000 O   0  0
    0.8040    0.7730    0.0000 C   0  0
    0.0890    1.1860    0.0000 O   0  0
    1.5180    1.1860    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04511

> <Synonyms>
N-Succinyl Methionine

> <Origin>
Drug

> <PreferredName>
N-Succinyl Methionine

> <Canonical_Smiles>
CSCCC(NC(=O)CCC(=O)O)C(=O)O

> <MMDid>
38393

> <Molecular_Formula>
C9H15NO5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.067095

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    1.3690   -1.6160    0.0000 C   0  0
    0.6550   -1.2030    0.0000 O   0  0
    0.6550   -0.3780    0.0000 C   0  0
    1.3690    0.0340    0.0000 N   0  0
    1.3690    0.8590    0.0000 C   0  0
    0.6550    1.2720    0.0000 C   0  0
   -0.0600    0.8590    0.0000 N   0  0
   -0.0600    0.0340    0.0000 C   0  0
   -0.7740   -0.3780    0.0000 C   0  0
   -1.4880    0.0340    0.0000 C   0  0
   -1.4880    0.8590    0.0000 C   0  0
   -2.2030   -0.3780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04512

> <Synonyms>
2-Isobutyl-3-Methoxypyrazine

> <Origin>
Drug

> <PreferredName>
2-Isobutyl-3-Methoxypyrazine

> <Canonical_Smiles>
COc1nccnc1CC(C)C

> <MMDid>
38394

> <Molecular_Formula>
C9H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.110613

$$$$

  SciTegic01210911002D

 40 44  0  0  1  0            999 V2000
    1.7010   -2.7500    0.0000 N   0  0
    0.9860   -3.1630    0.0000 C   0  0
    0.2720   -2.7500    0.0000 N   0  0
   -0.4430   -3.1630    0.0000 C   0  0
   -1.2270   -2.9080    0.0000 N   0  0
   -1.7120   -3.5750    0.0000 C   0  0
   -1.2270   -4.2430    0.0000 N   0  0
   -0.4430   -3.9880    0.0000 C   0  0
    0.2720   -4.4000    0.0000 C   0  0
    0.2720   -5.2250    0.0000 O   0  0
    0.9860   -3.9880    0.0000 N   0  0
   -1.4820   -2.1230    0.0000 C   0  0
   -0.9970   -1.4560    0.0000 O   0  0
   -1.4820   -0.7880    0.0000 C   0  0
   -1.2270   -0.0040    0.0000 C   0  0
   -0.4200    0.1680    0.0000 O   0  0
   -0.1660    0.9520    0.0000 P   0  0
   -0.9500    1.2070    0.0000 O   0  0
    0.6190    0.6980    0.0000 O   0  0
    0.0890    1.7370    0.0000 O   0  0
    0.8960    1.9090    0.0000 C   0  0
    1.5100    1.3570    0.0000 C   0  0
    1.4230    0.5360    0.0000 O   0  0
    2.2240    1.7690    0.0000 C   0  0
    2.9780    1.4340    0.0000 C   0  0
    3.0640    0.6130    0.0000 O   0  0
    2.0520    2.5760    0.0000 O   0  0
    1.2320    2.6620    0.0000 C   0  0
    0.8200    3.3770    0.0000 N   0  0
    1.2320    4.0910    0.0000 C   0  0
    0.8200    4.8060    0.0000 C   0  0
   -0.0060    4.8060    0.0000 C   0  0
   -0.4180    5.5200    0.0000 O   0  0
   -0.4180    4.0910    0.0000 N   0  0
   -0.0060    3.3770    0.0000 C   0  0
   -0.4180    2.6620    0.0000 O   0  0
   -2.2670   -1.0430    0.0000 C   0  0
   -2.9340   -0.5580    0.0000 O   0  0
   -2.2670   -1.8680    0.0000 C   0  0
   -2.9340   -2.3530    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  8  2  0
  5  6  1  0
  5 12  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 13  1  0
 12 39  1  0
 13 14  1  0
 14 15  1  0
 14 37  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 28  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 35  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04514

> <Synonyms>
Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester

> <Origin>
Drug

> <PreferredName>
Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester

> <Canonical_Smiles>
NC1=Nc2c(ncn2C3OC(COP(=O)(O)OC4C(O)C(CO)OC4N5C=CC(=O)NC5=O)C(O)C3O)C(=O)N1

> <MMDid>
38395

> <Molecular_Formula>
C19H24N7O13P

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.116975

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
    3.4580    0.4150    0.0000 O   0  0
    2.7710   -0.0430    0.0000 C   0  0
    2.0320    0.3230    0.0000 C   0  0
    1.3450   -0.1340    0.0000 C   0  0
    1.3980   -0.9580    0.0000 O   0  0
    0.6060    0.2320    0.0000 C   0  0
    0.5530    1.0550    0.0000 O   0  0
   -0.0810   -0.2260    0.0000 C   0  0
   -0.0280   -1.0490    0.0000 O   0  0
   -0.8200    0.1400    0.0000 C   0  0
   -1.5070   -0.3170    0.0000 O   0  0
   -2.2460    0.0490    0.0000 P   0  0
   -2.6120   -0.6910    0.0000 O   0  0
   -1.8800    0.7880    0.0000 O   0  0
   -2.9860    0.4150    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04516

> <Synonyms>
2-Deoxy-Glucitol-6-Phosphate

> <Origin>
Drug

> <PreferredName>
2-Deoxy-Glucitol-6-Phosphate

> <Canonical_Smiles>
OCCC(O)C(O)C(O)COP(=O)(O)O

> <MMDid>
38396

> <Molecular_Formula>
C6H15O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.050457

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
   -2.0660   -3.4000    0.0000 C   0  0
   -1.8110   -2.6160    0.0000 C   0  0
   -1.0270   -2.3610    0.0000 S   0  0
   -1.0270   -1.5360    0.0000 C   0  0
   -1.8110   -1.2810    0.0000 C   0  0
   -2.0660   -0.4960    0.0000 C   0  0
   -2.2960   -1.9480    0.0000 N   0  0
   -0.3590   -1.0510    0.0000 C   0  0
    0.3940   -1.3860    0.0000 C   0  0
    1.0620   -0.9010    0.0000 C   0  0
    0.9760   -0.0810    0.0000 N   0  0
    0.2220    0.2550    0.0000 C   0  0
    0.1360    1.0750    0.0000 N   0  0
    0.8030    1.5600    0.0000 C   0  0
    1.5570    1.2250    0.0000 C   0  0
    2.2240    1.7100    0.0000 C   0  0
    2.1380    2.5300    0.0000 C   0  0
    1.3840    2.8660    0.0000 C   0  0
    1.2980    3.6860    0.0000 O   0  0
    0.7170    2.3810    0.0000 C   0  0
   -0.4460   -0.2300    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  8 21  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04518

> <Synonyms>
3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

> <Origin>
Drug

> <PreferredName>
3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

> <Canonical_Smiles>
Cc1nc(C)c(s1)c2ccnc(Nc3cccc(O)c3)n2

> <MMDid>
38397

> <Molecular_Formula>
C15H14N4OS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.088832

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    3.3460    0.8250    0.0000 O   0  0
    2.6310    0.4120    0.0000 C   0  0
    1.9170    0.8250    0.0000 C   0  0
    1.2020    0.4120    0.0000 C   0  0
    1.2020   -0.4120    0.0000 C   0  0
    0.4880   -0.8250    0.0000 C   0  0
   -0.2270   -0.4120    0.0000 C   0  0
   -0.2270    0.4120    0.0000 N   0  0
   -0.9410    0.8250    0.0000 C   0  0
   -0.9410    1.6500    0.0000 O   0  0
   -1.6560    0.4120    0.0000 C   0  0
   -2.4400    0.6670    0.0000 C   0  0
   -2.9250    0.0000    0.0000 C   0  0
   -2.4400   -0.6670    0.0000 C   0  0
   -1.6560   -0.4120    0.0000 N   0  0
   -0.9410   -0.8250    0.0000 C   0  0
   -0.9410   -1.6500    0.0000 O   0  0
    1.9170   -0.8250    0.0000 C   0  0
    2.6310   -0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 19  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 18  2  0
  6  7  1  0
  7  8  1  0
  7 16  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04520

> <Synonyms>
(3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

> <Origin>
Drug

> <PreferredName>
(3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

> <Canonical_Smiles>
Oc1ccc(CC2NC(=O)C3CCCN3C2=O)cc1

> <MMDid>
38398

> <Molecular_Formula>
C14H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.116093

$$$$

  SciTegic01210911002D

 31 31  0  0  1  0            999 V2000
    5.0670   -0.6490    0.0000 C   0  0
    4.5050   -0.0450    0.0000 C   0  0
    3.7010   -0.2290    0.0000 C   0  0
    3.1390    0.3750    0.0000 C   0  0
    2.3350    0.1900    0.0000 C   0  0
    1.7730    0.7940    0.0000 C   0  0
    1.9320    1.6040    0.0000 O   0  0
    1.2100    2.0050    0.0000 C   0  0
    1.1110    2.8230    0.0000 O   0  0
    0.6060    1.4420    0.0000 C   0  0
    0.9540    0.6940    0.0000 C   0  0
    0.5540   -0.0270    0.0000 S   0  0
   -0.2710   -0.0400    0.0000 C   0  0
   -0.6720   -0.7610    0.0000 C   0  0
   -1.4970   -0.7750    0.0000 N   0  0
   -1.9210   -0.0670    0.0000 C   0  0
   -1.5200    0.6540    0.0000 O   0  0
   -2.7460   -0.0800    0.0000 C   0  0
   -3.1700    0.6270    0.0000 C   0  0
   -3.9950    0.6140    0.0000 C   0  0
   -4.3960   -0.1080    0.0000 N   0  0
   -4.4190    1.3210    0.0000 C   0  0
   -4.0180    2.0420    0.0000 O   0  0
   -5.2440    1.3080    0.0000 O   0  0
   -0.2480   -1.4690    0.0000 C   0  0
   -0.6490   -2.1900    0.0000 O   0  0
    0.5770   -1.4550    0.0000 N   0  0
    1.0010   -2.1630    0.0000 C   0  0
    1.8260   -2.1500    0.0000 C   0  0
    2.2270   -1.4280    0.0000 O   0  0
    2.2500   -2.8570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04521

> <Synonyms>
GSHNA

> <Origin>
Drug

> <PreferredName>
GSHNA

> <Canonical_Smiles>
CCCCCC1OC(O)CC1SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
38399

> <Molecular_Formula>
C19H33N3O8S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.198838

$$$$

  SciTegic01210911002D

 17 17  0  0  1  0            999 V2000
    1.8760   -2.1110    0.0000 C   0  0
    1.0510   -2.1110    0.0000 C   0  0
    0.2260   -2.1110    0.0000 C   0  0
    1.0510   -2.9360    0.0000 C   0  0
    1.0510   -1.2860    0.0000 O   0  0
    0.3360   -0.8740    0.0000 C   0  0
   -0.3780   -1.2860    0.0000 O   0  0
    0.3360   -0.0480    0.0000 N   0  0
   -0.3780    0.3640    0.0000 C   0  0
   -1.0930   -0.0480    0.0000 C   0  0
   -1.8070    0.3640    0.0000 O   0  0
   -0.3780    1.1890    0.0000 C   0  0
    0.3360    1.6020    0.0000 C   0  0
    0.3360    2.4260    0.0000 C   0  0
   -0.3780    2.8390    0.0000 C   0  0
   -1.0930    2.4260    0.0000 C   0  0
   -1.0930    1.6020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  2  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04523

> <Synonyms>
Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate

> <Origin>
Drug

> <PreferredName>
Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate

> <Canonical_Smiles>
CC(C)(C)OC(=O)NC(C=O)C1CCCCC1

> <MMDid>
38400

> <Molecular_Formula>
C13H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.167794

$$$$

  SciTegic01210911002D

 43 44  0  0  1  0            999 V2000
    3.3300    4.2090    0.0000 C   0  0
    2.6160    3.7960    0.0000 C   0  0
    2.6160    2.9710    0.0000 C   0  0
    1.9010    2.5590    0.0000 C   0  0
    1.9010    1.7340    0.0000 C   0  0
    1.1870    1.3210    0.0000 N   0  0
    1.1870    0.4960    0.0000 C   0  0
    1.9010    0.0840    0.0000 O   0  0
    0.4720    0.0840    0.0000 C   0  0
   -0.2420    0.4960    0.0000 C   0  0
   -0.2420    1.3210    0.0000 C   0  0
    0.4720    1.7340    0.0000 C   0  0
    0.4720    2.5590    0.0000 C   0  0
   -0.2420    2.9710    0.0000 C   0  0
   -0.2420    3.7960    0.0000 O   0  0
    0.4720    4.2090    0.0000 C   0  0
    0.4720    5.0340    0.0000 C   0  0
   -0.2420    5.4460    0.0000 O   0  0
    1.1870    5.4460    0.0000 O   0  0
   -0.9570    2.5590    0.0000 C   0  0
   -0.9570    1.7340    0.0000 C   0  0
   -1.6710    2.9710    0.0000 C   0  0
   -2.3860    2.5590    0.0000 O   0  0
   -1.6710    3.7960    0.0000 O   0  0
    0.4720   -0.7410    0.0000 N   0  0
   -0.2420   -1.1540    0.0000 C   0  0
   -0.9570   -0.7410    0.0000 O   0  0
   -0.2420   -1.9790    0.0000 C   0  0
    0.4720   -2.3910    0.0000 C   0  0
    0.4720   -3.2160    0.0000 C   0  0
   -0.2420   -3.6290    0.0000 C   0  0
   -0.2420   -4.4540    0.0000 C   0  0
    0.4720   -4.8660    0.0000 C   0  0
    1.1870   -4.4540    0.0000 C   0  0
    1.1870   -3.6290    0.0000 C   0  0
   -0.9570   -2.3910    0.0000 N   0  0
   -0.9570   -3.2160    0.0000 C   0  0
   -0.5440   -3.9310    0.0000 O   0  0
   -1.6710   -3.6290    0.0000 C   0  0
   -1.6710   -4.4540    0.0000 C   0  0
   -2.3860   -4.8660    0.0000 C   0  0
   -3.1000   -4.4540    0.0000 O   0  0
   -2.3860   -5.6910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 25  1  0
 10 11  1  0
 11 12  1  0
 11 21  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 36  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04525

> <Synonyms>
2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid

> <Origin>
Drug

> <PreferredName>
2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid

> <Canonical_Smiles>
CCCCCNC(=O)C(Cc1ccc(OCC(=O)O)c(c1)C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CCC(=O)O

> <MMDid>
38401

> <Molecular_Formula>
C30H37N3O10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.247897

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    0.7660   -2.4460    0.0000 O   0  0
    0.7660   -1.6200    0.0000 C   0  0
    0.0510   -1.2080    0.0000 C   0  0
   -0.6630   -1.6200    0.0000 O   0  0
    0.0510   -0.3830    0.0000 C   0  0
    0.7660    0.0300    0.0000 O   0  0
    0.7660    0.8540    0.0000 C   0  0
    1.4800    1.2670    0.0000 O   0  0
    0.0510    1.2670    0.0000 C   0  0
    0.0510    2.0920    0.0000 O   0  0
   -0.6630    0.8540    0.0000 C   0  0
   -1.3780    1.2670    0.0000 O   0  0
   -0.6630    0.0300    0.0000 C   0  0
   -1.3780   -0.3830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04526

> <Synonyms>
L-Glycero-D-Manno-Heptopyranose

> <Origin>
Drug

> <PreferredName>
L-Glycero-D-Manno-Heptopyranose

> <Canonical_Smiles>
OCC(O)C1OC(O)C(O)C(O)C1O

> <MMDid>
38402

> <Molecular_Formula>
C7H14O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.073955

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    5.1350    1.2500    0.0000 O   0  0
    2.5370   -0.2500    0.0000 O   0  0
    6.0010   -1.2500    0.0000 O   0  0
    3.4030    1.2500    0.0000 O   0  0
    4.2690   -1.2500    0.0000 N   0  0
    6.8670    0.2500    0.0000 N   0  0
    4.2690   -0.2500    0.0000 C   0  0  1  0  0  0
    5.1350    0.2500    0.0000 C   0  0
    6.0010   -0.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
  1  8  1  0
  2 10  1  0
  3  9  2  0
  4 10  2  0
  7  5  1  6
  6  9  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04527

> <Synonyms>
Beta-Hydroxyasparagine

> <Origin>
Drug

> <PreferredName>
Beta-Hydroxyasparagine

> <Canonical_Smiles>
N[C@@H](C(O)C(=O)N)C(=O)O

> <MMDid>
38403

> <Molecular_Formula>
C4H8N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.048408

$$$$

  SciTegic01210911002D

 91 99  0  0  1  0            999 V2000
   -6.8580   -2.0340    0.0000 C   0  0
   -6.0230   -2.0470    0.0000 N   0  0
   -5.4000   -1.5100    0.0000 C   0  0
   -5.7670   -0.7380    0.0000 C   0  0
   -6.5070   -0.3520    0.0000 C   0  0
   -7.2180   -0.7840    0.0000 C   0  0
   -6.8400    0.4100    0.0000 C   0  0
   -4.6210   -1.8910    0.0000 C   0  0
   -4.5260   -1.0520    0.0000 O   0  0
   -3.9020   -2.4110    0.0000 N   0  0
   -3.0020   -2.4100    0.0000 C   0  0
   -2.7210   -3.2460    0.0000 C   0  0
   -3.4400   -3.7080    0.0000 O   0  0
   -2.0480   -3.8010    0.0000 C   0  0
   -1.6690   -4.4360    0.0000 C   0  0
   -0.8270   -4.5290    0.0000 C   0  0
   -0.2850   -3.9840    0.0000 C   0  0
    0.6880   -3.4840    0.0000 O   0  0
    1.3020   -2.5430    0.0000 C   0  0
    1.0410   -1.7300    0.0000 C   0  0
    1.0610   -0.7910    0.0000 C   0  0
    1.7930   -0.9740    0.0000 C   0  0
    2.5420   -1.1340    0.0000 C   0  0
    3.4310   -0.7370    0.0000 O   0  0
    4.1620    0.0550    0.0000 C   0  0
    3.9480   -0.2880    0.0000 C   0  0
    4.4110    0.7530    0.0000 C   0  0
    4.1430    1.7500    0.0000 C   0  0
    3.3540    1.1840    0.0000 C   0  0
    3.2430    0.2940    0.0000 C   0  0
    2.5360    0.7030    0.0000 Cl  0  0
    3.2990    2.7540    0.0000 C   0  0
    2.7520    2.0910    0.0000 O   0  0
    1.9770    2.8210    0.0000 C   0  0
    1.3200    2.7360    0.0000 N   0  0
    2.0000    3.2280    0.0000 C   0  0
    2.5470    3.7440    0.0000 O   0  0
    1.3590    3.1190    0.0000 C   0  0
    0.6060    2.2260    0.0000 N   0  0
    0.3520    1.1190    0.0000 C   0  0
   -0.1640    1.6840    0.0000 O   0  0
    0.4750   -0.0800    0.0000 C   0  0
   -0.2030   -0.3160    0.0000 N   0  0
   -1.0380   -0.3410    0.0000 C   0  0
   -0.7130    0.2500    0.0000 O   0  0
   -1.6400   -0.0600    0.0000 C   0  0
   -1.4180    0.9740    0.0000 C   0  0
   -0.8720    1.9550    0.0000 C   0  0
   -0.2060    2.4480    0.0000 N   0  0
   -0.8770    2.8010    0.0000 O   0  0
   -2.2740   -0.7410    0.0000 N   0  0
   -2.7980   -1.5140    0.0000 C   0  0
   -3.5550   -1.2980    0.0000 O   0  0
    0.6450    3.9420    0.0000 C   0  0
    0.3260    4.6970    0.0000 C   0  0
   -0.5270    4.8670    0.0000 C   0  0
   -1.0690    4.2220    0.0000 C   0  0
   -1.8730    3.9850    0.0000 O   0  0
   -0.8530    3.4900    0.0000 C   0  0
    0.0080    3.4940    0.0000 C   0  0
   -1.4140    2.6280    0.0000 C   0  0
   -2.1740    3.0130    0.0000 C   0  0
   -2.0870    2.1880    0.0000 O   0  0
   -2.9040    2.5950    0.0000 C   0  0
   -2.9200    1.7950    0.0000 C   0  0
   -3.7570    1.6140    0.0000 O   0  0
   -2.2140    1.4180    0.0000 C   0  0
   -1.4140    1.8000    0.0000 C   0  0
   -0.8560    1.0820    0.0000 C   0  0
   -0.0420    0.9570    0.0000 N   0  0
    1.2080    1.5550    0.0000 C   0  0
    1.0160    0.6600    0.0000 O   0  0
   -1.9270    0.5280    0.0000 C   0  0
   -2.6010   -0.1740    0.0000 O   0  0
   -2.8590    0.4800    0.0000 O   0  0
    2.2510   -2.1220    0.0000 C   0  0
    3.1280   -2.5200    0.0000 O   0  0
    4.0420   -2.3540    0.0000 C   0  0
    4.7740   -2.8040    0.0000 O   0  0
    5.5210   -2.4150    0.0000 C   0  0
    6.3660   -2.3900    0.0000 C   0  0
    6.7170   -3.1330    0.0000 O   0  0
    5.5490   -1.5870    0.0000 C   0  0
    6.2490   -1.1370    0.0000 O   0  0
    4.8520   -1.1320    0.0000 C   0  0
    5.2580   -0.3890    0.0000 O   0  0
    4.1080   -1.5260    0.0000 C   0  0
    4.7550   -1.9710    0.0000 O   0  0
   -0.7080   -3.2240    0.0000 C   0  0
    0.0520   -3.1270    0.0000 Cl  0  0
   -1.5570   -3.1380    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 52  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 91  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 89  2  0
 18 19  1  0
 19 20  1  0
 19 76  2  0
 20 21  2  0
 21 22  1  0
 21 42  1  0
 22 23  2  0
 23 24  1  0
 23 76  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 71  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 54  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 51  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 51 52  1  0
 52 53  2  0
 54 55  1  0
 54 60  2  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 68  2  0
 62 63  1  0
 62 64  2  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 73  1  0
 70 71  1  0
 71 72  2  0
 73 74  1  0
 73 75  2  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 87  1  0
 79 80  1  0
 80 81  1  0
 80 83  1  0
 81 82  1  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 85 87  1  0
 87 88  1  0
 89 90  1  0
 89 91  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04529

> <Synonyms>
Desvancosaminyl Vancomycin

> <Origin>
Drug

> <PreferredName>
Desvancosaminyl Vancomycin

> <Canonical_Smiles>
CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9O)c(Cl)c2

> <MMDid>
38404

> <Molecular_Formula>
C59H62Cl2N8O22

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1304.33557742

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
   -1.1040   -1.0120    0.0000 N   0  0
   -1.1040   -0.1880    0.0000 C   0  0
   -0.3900    0.2250    0.0000 C   0  0
    0.3250   -0.1880    0.0000 S   0  0
    1.0390    0.2250    0.0000 S   0  0
    1.7540   -0.1880    0.0000 C   0  0
    2.4680    0.2250    0.0000 C   0  0
    3.1830   -0.1880    0.0000 O   0  0
   -1.8190    0.2250    0.0000 C   0  0
   -1.8190    1.0500    0.0000 O   0  0
   -2.5330   -0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04530

> <Synonyms>
S,S-(2-Hydroxyethyl)Thiocysteine

> <Origin>
Drug

> <PreferredName>
S,S-(2-Hydroxyethyl)Thiocysteine

> <Canonical_Smiles>
NC(CSSCCO)C(=O)O

> <MMDid>
38405

> <Molecular_Formula>
C5H11NO3S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.018036

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    1.4800   -1.0310    0.0000 N   0  0
    0.7660   -1.4440    0.0000 C   0  0
    0.0510   -1.0310    0.0000 C   0  0
    0.0510   -0.2060    0.0000 S   0  0
   -0.6630    0.2060    0.0000 C   0  0
   -0.6630    1.0310    0.0000 C   0  0
    0.0510    1.4440    0.0000 C   0  0
    0.0510    2.2690    0.0000 C   0  0
   -0.6630    2.6810    0.0000 C   0  0
   -1.3780    2.2690    0.0000 C   0  0
   -1.3780    1.4440    0.0000 C   0  0
    0.7660   -2.2690    0.0000 C   0  0
    0.0510   -2.6810    0.0000 O   0  0
    1.4800   -2.6810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04531

> <Synonyms>
Benzylcysteine

> <Origin>
Drug

> <PreferredName>
Benzylcysteine

> <Canonical_Smiles>
NC(CSCc1ccccc1)C(=O)O

> <MMDid>
38406

> <Molecular_Formula>
C10H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.0667

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    1.4270   -1.4090    0.0000 O   0  5
    1.4270   -0.5840    0.0000 N   0  3
    2.1420   -0.1720    0.0000 O   0  0
    0.7130   -0.1720    0.0000 C   0  0
    0.7130    0.6530    0.0000 C   0  0
   -0.0020    1.0660    0.0000 C   0  0
   -0.7160    0.6530    0.0000 C   0  0
   -1.5010    0.9080    0.0000 N   0  0
   -1.9860    0.2410    0.0000 N   0  0
   -1.5010   -0.4270    0.0000 C   0  0
   -0.7160   -0.1720    0.0000 C   0  0
   -0.0020   -0.5840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04534

> <Synonyms>
5-Nitroindazole

> <Origin>
Drug

> <PreferredName>
5-Nitroindazole

> <Canonical_Smiles>
[O-][N+](=O)c1ccc2n[nH]cc2c1

> <MMDid>
38407

> <Molecular_Formula>
C7H5N3O2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.038177

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
   12.9290   -0.2500    0.0000 O   0  0
   10.3310    0.2500    0.0000 O   0  0
   15.5270    0.2500    0.0000 O   0  0
    7.7330   -0.2500    0.0000 O   0  0
   18.1250   -0.2500    0.0000 O   0  0
    5.1350    0.2500    0.0000 O   0  0
   20.7240    0.2500    0.0000 O   0  0
    2.5370   -0.2500    0.0000 O   0  0
   23.3220   -0.2500    0.0000 O   0  0
   12.0630    0.2500    0.0000 C   0  0
   13.7950    0.2500    0.0000 C   0  0
   11.1970   -0.2500    0.0000 C   0  0
   14.6610   -0.2500    0.0000 C   0  0
    9.4650   -0.2500    0.0000 C   0  0
   16.3930   -0.2500    0.0000 C   0  0
    8.5990    0.2500    0.0000 C   0  0
   17.2590    0.2500    0.0000 C   0  0
    6.8670    0.2500    0.0000 C   0  0
   18.9910    0.2500    0.0000 C   0  0
    6.0010   -0.2500    0.0000 C   0  0
   19.8570   -0.2500    0.0000 C   0  0
    4.2690   -0.2500    0.0000 C   0  0
   21.5900   -0.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
   22.4560    0.2500    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 14  1  0
  3 13  1  0
  3 15  1  0
  4 16  1  0
  4 18  1  0
  5 17  1  0
  5 19  1  0
  6 20  1  0
  6 22  1  0
  7 21  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  1  0
 18 20  1  0
 19 21  1  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04535

> <Synonyms>
Octaethylene glycol

> <Origin>
Drug

> <PreferredName>
Octaethylene glycol

> <Canonical_Smiles>
OCCOCCOCCOCCOCCOCCOCCOCCO

> <MMDid>
38408

> <Molecular_Formula>
C16H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.220285

$$$$

  SciTegic01210911002D

 15 16  0  0  1  0            999 V2000
    1.7060   -0.2040    0.0000 N   0  0
    1.1540   -0.8170    0.0000 C   0  0
    0.3460   -0.6460    0.0000 C   0  0
    0.0920    0.1390    0.0000 C   0  0
    0.5760    0.8060    0.0000 C   0  0
    0.0920    1.4740    0.0000 N   0  0
   -0.6930    1.2190    0.0000 C   0  0
   -1.4080    1.6310    0.0000 C   0  0
   -2.1220    1.2190    0.0000 C   0  0
   -2.1220    0.3940    0.0000 C   0  0
   -1.4080   -0.0190    0.0000 C   0  0
   -0.6930    0.3940    0.0000 C   0  0
    1.4080   -1.6020    0.0000 C   0  0
    0.8560   -2.2150    0.0000 N   0  0
    2.2150   -1.7730    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04537

> <Synonyms>
L-Tryptophanamide

> <Origin>
Drug

> <PreferredName>
L-Tryptophanamide

> <Canonical_Smiles>
NC(Cc1c[nH]c2ccccc12)C(=O)N

> <MMDid>
38409

> <Molecular_Formula>
C11H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.105862

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    1.3880    1.1070    0.0000 O   0  0
    1.5440    0.2970    0.0000 C   0  0
    2.3230    0.0270    0.0000 O   0  0
    0.9200   -0.2430    0.0000 C   0  0
    0.1400    0.0270    0.0000 N   0  3
   -0.4830   -0.5130    0.0000 C   0  0
   -1.2630   -0.2430    0.0000 P   0  0
   -1.5330   -1.0230    0.0000 O   0  0
   -0.9930    0.5360    0.0000 O   0  0
   -2.0420    0.0270    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04539

> <Synonyms>
Glyphosate

> <Origin>
Drug

> <PreferredName>
Glyphosate

> <Canonical_Smiles>
OC(=O)C[NH2+]CP(=O)(O)O

> <MMDid>
38410

> <Molecular_Formula>
C3H9NO5P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
170.022385

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    2.9360   -3.6540    0.0000 C   0  0
    3.4880   -3.0410    0.0000 C   0  0
    4.2950   -3.2130    0.0000 C   0  0
    3.2330   -2.2570    0.0000 C   0  0
    2.4260   -2.0850    0.0000 C   0  0
    2.1720   -1.3010    0.0000 C   0  0
    1.3640   -1.1290    0.0000 C   0  0
    0.8120   -1.7420    0.0000 C   0  0
    1.1100   -0.3440    0.0000 C   0  0
    1.5940    0.3230    0.0000 C   0  0
    1.1100    0.9900    0.0000 C   0  0
    0.3250    0.7350    0.0000 C   0  0
   -0.3900    1.1480    0.0000 C   0  0
   -0.3900    1.9730    0.0000 C   0  0
   -1.1040    2.3850    0.0000 C   0  0
   -1.8180    1.9730    0.0000 C   0  0
   -2.5330    2.3850    0.0000 C   0  0
   -3.2470    1.9730    0.0000 C   0  0
   -3.9620    2.3850    0.0000 O   0  0
   -3.2470    1.1480    0.0000 C   0  0
   -2.5330    0.7350    0.0000 C   0  0
   -1.8180    1.1480    0.0000 C   0  0
   -1.8180    0.3230    0.0000 C   0  0
   -1.1040    0.7350    0.0000 C   0  0
   -1.1040   -0.0900    0.0000 C   0  0
   -0.3900   -0.5020    0.0000 C   0  0
    0.3250   -0.0900    0.0000 C   0  0
    0.2660   -0.9120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 27  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 27  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04540

> <Synonyms>
Cholesterol

> <Origin>
Drug

> <PreferredName>
Cholesterol

> <Canonical_Smiles>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <MMDid>
38411

> <Molecular_Formula>
C27H46O

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.354865

$$$$

  SciTegic01210911002D

 11 12  0  0  1  0            999 V2000
    0.4530   -1.6500    0.0000 O   0  0
    0.4530   -0.8250    0.0000 C   0  0
    1.1670   -0.4120    0.0000 C   0  0
    1.1670    0.4120    0.0000 N   0  0
    0.4530    0.8250    0.0000 C   0  0
    0.4530    1.6500    0.0000 O   0  0
   -0.2620    0.4120    0.0000 C   0  0
   -1.0460    0.6670    0.0000 C   0  0
   -1.5310    0.0000    0.0000 C   0  0
   -1.0460   -0.6670    0.0000 C   0  0
   -0.2620   -0.4120    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04541

> <Synonyms>
(8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

> <Origin>
Drug

> <PreferredName>
(8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

> <Canonical_Smiles>
O=C1CNC(=O)C2CCCN12

> <MMDid>
38412

> <Molecular_Formula>
C7H10N2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.074228

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    0.4290   -3.9550    0.0000 C   0  0
   -0.1230   -3.3420    0.0000 C   0  0
    0.1320   -2.5570    0.0000 C   0  0
   -0.4200   -1.9440    0.0000 N   0  0
   -0.1660   -1.1600    0.0000 C   0  0
    0.6190   -0.9050    0.0000 C   0  0
    0.6190   -0.0800    0.0000 C   0  0
    1.2870    0.4050    0.0000 N   0  0
    2.0400    0.0700    0.0000 N   0  3
    2.7940   -0.2660    0.0000 N   0  5
   -0.1660    0.1750    0.0000 C   0  0
   -0.4200    0.9600    0.0000 C   0  0
    0.1320    1.5730    0.0000 O   0  0
   -0.1230    2.3580    0.0000 P   0  0
   -0.9080    2.1030    0.0000 O   0  0
    0.6610    2.6120    0.0000 O   0  0
   -0.3780    3.1420    0.0000 O   0  0
    0.1740    3.7550    0.0000 P   0  0
   -0.4390    4.3070    0.0000 O   0  0
    0.7870    3.2030    0.0000 O   0  0
    0.7260    4.3680    0.0000 O   0  0
   -0.6500   -0.4920    0.0000 O   0  0
   -1.2270   -2.1160    0.0000 C   0  0
   -1.7790   -1.5030    0.0000 O   0  0
   -1.4820   -2.9000    0.0000 N   0  0
   -0.9300   -3.5140    0.0000 C   0  0
   -1.1850   -4.2980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 26  1  0
  3  4  1  0
  4  5  1  0
  4 23  1  0
  5  6  1  0
  5 22  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  2  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
M  CHG  2   9   1  10  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04542

> <Synonyms>
3'-Azido-3'-Deoxythymidine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
3'-Azido-3'-Deoxythymidine-5'-Diphosphate

> <Canonical_Smiles>
CC1=CN(C2CC(N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1=O

> <MMDid>
38413

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    2.5720   -0.1750    0.0000 N   0  0
    1.8580   -0.5880    0.0000 C   0  0
    1.1430   -0.1750    0.0000 N   0  0
    0.4290   -0.5880    0.0000 C   0  0
   -0.2860   -0.1750    0.0000 C   0  0
   -0.2860    0.6500    0.0000 C   0  0
   -1.0000    1.0620    0.0000 S   0  0
   -1.0000    1.8870    0.0000 C   0  0
   -0.3330    2.3720    0.0000 N   0  0
   -0.5880    3.1570    0.0000 C   0  0
   -1.4130    3.1570    0.0000 C   0  0
   -1.6680    2.3720    0.0000 N   0  0
   -1.0000   -0.5880    0.0000 C   0  0
   -1.0000   -1.4130    0.0000 C   0  0
   -1.7150   -1.8250    0.0000 N   0  0
   -0.2860   -1.8250    0.0000 C   0  0
    0.4290   -1.4130    0.0000 C   0  0
    1.1430   -1.8250    0.0000 C   0  0
    1.1430   -2.6500    0.0000 O   0  0
    1.8580   -1.4130    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 20  1  0
  3  4  1  0
  4  5  1  0
  4 17  2  0
  5  6  1  0
  5 13  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04543

> <Synonyms>
2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One

> <Origin>
Drug

> <PreferredName>
2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One

> <Canonical_Smiles>
NC1=Nc2c(CSc3ncc[nH]3)cc(N)cc2C(=O)N1

> <MMDid>
38414

> <Molecular_Formula>
C12H12N6OS

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.07933

$$$$

  SciTegic01210911002D

 18 18  0  0  1  0            999 V2000
    1.3900   -0.6400    0.0000 C   0  0
    0.8300   -1.2450    0.0000 C   0  0
    1.0740   -2.0330    0.0000 O   0  0
    0.0250   -1.0620    0.0000 N   0  0
   -0.2180   -0.2740    0.0000 C   0  0
    0.4960    0.1390    0.0000 O   0  0
    0.4960    0.9640    0.0000 C   0  0
    1.2100    1.3760    0.0000 C   0  0
    1.9250    0.9640    0.0000 O   0  0
   -0.2180    1.3760    0.0000 C   0  0
   -0.2180    2.2010    0.0000 O   0  0
   -0.9330    0.9640    0.0000 C   0  0
   -1.6470    1.3760    0.0000 O   0  0
   -0.9330    0.1390    0.0000 C   0  0
   -1.6470   -0.2740    0.0000 O   0  0
   -0.4620   -1.0620    0.0000 C   0  0
   -1.2670   -1.2450    0.0000 N   0  0
    0.0980   -1.6670    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04544

> <Synonyms>
1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide

> <Origin>
Drug

> <PreferredName>
1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide

> <Canonical_Smiles>
CC(=O)NC1(OC(CO)C(O)C(O)C1O)C(=O)N

> <MMDid>
38415

> <Molecular_Formula>
C9H16N2O7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.095753

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
    0.9290   -1.6910    0.0000 O   0  0
    0.2140   -1.2790    0.0000 C   0  0
    0.2140   -0.4540    0.0000 C   0  0
    0.9290   -0.0410    0.0000 C   0  0
    0.9290    0.7840    0.0000 N   0  0
    0.2140    1.1960    0.0000 C   0  0
   -0.5000    0.7840    0.0000 C   0  0
   -1.2150    1.1960    0.0000 O   0  0
   -0.5000   -0.0410    0.0000 C   0  0
   -1.2150   -0.4540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04545

> <Synonyms>
(3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol

> <Origin>
Drug

> <PreferredName>
(3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol

> <Canonical_Smiles>
OCC1CNCC(O)C1O

> <MMDid>
38416

> <Molecular_Formula>
C6H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.089544

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    1.2340   -2.7290    0.0000 N   0  0
    1.2340   -1.9040    0.0000 C   0  0
    1.9480   -1.4920    0.0000 N   0  0
    1.9480   -0.6660    0.0000 C   0  0
    1.2340   -0.2540    0.0000 C   0  0
    0.5190   -0.6660    0.0000 C   0  0
   -0.2650   -0.4120    0.0000 N   0  0
   -0.7500   -1.0790    0.0000 C   0  0
   -0.2650   -1.7460    0.0000 N   0  0
    0.5190   -1.4920    0.0000 C   0  0
   -0.5200    0.3730    0.0000 C   0  0
   -0.0350    1.0400    0.0000 O   0  0
   -0.5200    1.7080    0.0000 C   0  0
   -0.2650    2.4930    0.0000 C   0  0
    0.5420    2.6640    0.0000 O   0  0
   -1.3050    1.4530    0.0000 C   0  0
   -1.9720    1.9380    0.0000 O   0  0
   -1.3050    0.6280    0.0000 C   0  0
   -1.9720    0.1430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04546

> <Synonyms>
3-Deaza-Adenosine

> <Origin>
Drug

> <PreferredName>
3-Deaza-Adenosine

> <Canonical_Smiles>
Nc1nccc2c1ncn2C3OC(CO)C(O)C3O

> <MMDid>
38417

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210911002D

 54 57  0  0  1  0            999 V2000
   -5.0320    1.8520    0.0000 C   0  0
   -4.4800    1.2390    0.0000 N   0  0
   -3.6740    1.4100    0.0000 C   0  0
   -3.4190    2.1950    0.0000 O   0  0
   -3.1220    0.7970    0.0000 C   0  0
   -2.3140    0.9690    0.0000 N   0  0
   -1.7620    0.3560    0.0000 C   0  0
   -2.0170   -0.4290    0.0000 O   0  0
   -0.9560    0.5270    0.0000 C   0  0
   -0.7010    1.3120    0.0000 O   0  0
   -1.2530    1.9250    0.0000 C   0  0
   -0.9980    2.7100    0.0000 C   0  0
   -0.1910    2.8810    0.0000 C   0  0
    0.0640    3.6660    0.0000 C   0  0
   -0.4880    4.2790    0.0000 C   0  0
   -1.2950    4.1070    0.0000 C   0  0
   -1.5500    3.3230    0.0000 C   0  0
   -0.2330    5.0640    0.0000 C   0  0
    0.5520    5.3180    0.0000 C   0  0
    0.5520    6.1440    0.0000 S   0  0
   -0.2330    6.3980    0.0000 C   0  0
   -0.7180    5.7310    0.0000 C   0  0
   -0.4040   -0.0860    0.0000 C   0  0
   -0.6580   -0.8700    0.0000 O   0  0
    0.4040    0.0860    0.0000 C   0  0
    0.6580    0.8700    0.0000 O   0  0
    0.9560   -0.5270    0.0000 C   0  0
    0.7010   -1.3120    0.0000 O   0  0
    1.2530   -1.9250    0.0000 C   0  0
    0.9980   -2.7100    0.0000 C   0  0
    0.1910   -2.8810    0.0000 C   0  0
   -0.0640   -3.6660    0.0000 C   0  0
    0.4880   -4.2790    0.0000 C   0  0
    1.2950   -4.1070    0.0000 C   0  0
    1.5500   -3.3230    0.0000 C   0  0
    0.2330   -5.0640    0.0000 C   0  0
   -0.5520   -5.3180    0.0000 C   0  0
   -0.5520   -6.1440    0.0000 S   0  0
    0.2330   -6.3980    0.0000 C   0  0
    0.7180   -5.7310    0.0000 C   0  0
    1.7620   -0.3560    0.0000 C   0  0
    2.0170    0.4290    0.0000 O   0  0
    2.3140   -0.9690    0.0000 N   0  0
    3.1220   -0.7970    0.0000 C   0  0
    3.3760   -0.0130    0.0000 C   0  0
    2.8240    0.6000    0.0000 C   0  0
    4.1830    0.1590    0.0000 C   0  0
    3.6740   -1.4100    0.0000 C   0  0
    3.4190   -2.1950    0.0000 O   0  0
    4.4800   -1.2390    0.0000 N   0  0
    5.0320   -1.8520    0.0000 C   0  0
   -3.3760    0.0130    0.0000 C   0  0
   -2.8240   -0.6000    0.0000 C   0  0
   -4.1830   -0.1590    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5 52  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 18  1  0
 16 17  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 41  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 36  1  0
 34 35  1  0
 36 37  2  0
 36 40  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 48  1  0
 45 46  1  0
 45 47  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04547

> <Synonyms>
Inhibitor Bea409

> <Origin>
Drug

> <PreferredName>
Inhibitor Bea409

> <Canonical_Smiles>
CNC(=O)C(NC(=O)C(OCc1ccc(cc1)c2ccsc2)C(O)C(O)C(OCc3ccc(cc3)c4ccsc4)C(=O)NC(C(C)C)C(=O)NC)C(C)C

> <MMDid>
38418

> <Molecular_Formula>
C40H50N4O8S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.307008

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.1790   -1.7530    0.0000 O   0  0
   -0.1790   -0.9280    0.0000 C   0  0
    0.5360   -0.5160    0.0000 C   0  0
    0.5360    0.3090    0.0000 C   0  0
   -0.1790    0.7220    0.0000 O   0  0
   -0.8930    0.3090    0.0000 C   0  0
   -1.6080    0.7220    0.0000 O   0  0
   -0.8930   -0.5160    0.0000 C   0  0
   -1.6080   -0.9280    0.0000 O   0  0
    1.2500    0.7220    0.0000 C   0  0
    1.2500    1.5470    0.0000 O   0  0
    1.9650    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04548

> <Synonyms>
4-Deoxy-D-Glucuronic Acid

> <Origin>
Drug

> <PreferredName>
4-Deoxy-D-Glucuronic Acid

> <Canonical_Smiles>
OC1CC(OC(O)C1O)C(=O)O

> <MMDid>
38419

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.04774

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
   -0.0450   -3.3000    0.0000 N   0  0
   -0.8700   -3.3000    0.0000 S   0  0
   -1.6950   -3.3000    0.0000 O   0  0
   -0.8700   -4.1250    0.0000 O   0  0
   -0.8700   -2.4750    0.0000 C   0  0
   -0.1550   -2.0620    0.0000 C   0  0
   -0.1550   -1.2380    0.0000 C   0  0
   -0.8700   -0.8250    0.0000 C   0  0
   -1.5840   -1.2380    0.0000 C   0  0
   -1.5840   -2.0620    0.0000 C   0  0
   -0.8700    0.0000    0.0000 C   0  0
   -1.5840    0.4120    0.0000 O   0  0
   -0.1550    0.4120    0.0000 N   0  0
   -0.1550    1.2380    0.0000 C   0  0
    0.5590    1.6500    0.0000 C   0  0
    1.2740    1.2380    0.0000 C   0  0
    1.9880    1.6500    0.0000 C   0  0
    1.9880    2.4750    0.0000 C   0  0
    2.7030    2.8880    0.0000 F   0  0
    1.2740    2.8880    0.0000 C   0  0
    1.2740    3.7120    0.0000 F   0  0
    0.5590    2.4750    0.0000 C   0  0
   -0.1550    2.8880    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 22  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04549

> <Synonyms>
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide

> <Origin>
Drug

> <PreferredName>
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)c(F)c2F

> <MMDid>
38420

> <Molecular_Formula>
C14H11F3N2O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.0442486

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
    0.8730   -3.8470    0.0000 N   0  0
    0.8730   -3.0220    0.0000 C   0  0
    1.5870   -2.6090    0.0000 N   0  0
    1.5870   -1.7840    0.0000 C   0  0
    0.8730   -1.3720    0.0000 N   0  0
    0.1580   -1.7840    0.0000 C   0  0
   -0.6260   -1.5290    0.0000 N   0  0
   -0.8810   -0.7440    0.0000 C   0  0
   -0.3960   -0.0770    0.0000 O   0  0
   -0.8810    0.5900    0.0000 C   0  0
   -0.6260    1.3750    0.0000 C   0  0
    0.1810    1.5460    0.0000 O   0  0
    0.4360    2.3310    0.0000 P   0  0
   -0.3490    2.5860    0.0000 O   0  0
    1.2200    2.0760    0.0000 O   0  0
    0.6900    3.1160    0.0000 O   0  0
    1.4980    3.2870    0.0000 P   0  0
    1.3260    4.0940    0.0000 O   0  0
    1.6690    2.4800    0.0000 O   0  0
    2.3040    3.4590    0.0000 O   0  0
   -1.6660    0.3350    0.0000 C   0  0
   -2.3330    0.8200    0.0000 O   0  0
   -1.6660   -0.4900    0.0000 C   0  0
   -2.3330   -0.9740    0.0000 O   0  0
   -1.1110   -2.1970    0.0000 C   0  0
   -1.9360   -2.1970    0.0000 Br  0  0
   -0.6260   -2.8640    0.0000 N   0  0
    0.1580   -2.6090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 28  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 28  1  0
  7  8  1  0
  7 25  1  0
  8  9  1  0
  8 23  1  0
  9 10  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04554

> <Synonyms>
8-Bromoadenosine-5'-Diphosphate

> <Origin>
Drug

> <PreferredName>
8-Bromoadenosine-5'-Diphosphate

> <Canonical_Smiles>
Nc1ncnc2c1nc(Br)n2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O

> <MMDid>
38421

> <Molecular_Formula>
C10H14BrN5O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.9399316

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.7740   -1.2720    0.0000 C   0  0
   -0.0600   -0.8590    0.0000 C   0  0
    0.6550   -1.2720    0.0000 N   0  0
    1.3690   -0.8590    0.0000 C   0  0
    0.6550   -2.0970    0.0000 C   0  0
   -0.0600   -0.0340    0.0000 C   0  0
    0.6550    0.3780    0.0000 C   0  0
    0.6550    1.2030    0.0000 C   0  0
   -0.0600    1.6160    0.0000 C   0  0
   -0.7740    1.2030    0.0000 C   0  0
   -1.4880    1.6160    0.0000 O   0  0
   -0.7740    0.3780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04556

> <Synonyms>
3-[(1s)-1-(Dimethylamino)Ethyl]Phenol

> <Origin>
Drug

> <PreferredName>
3-[(1s)-1-(Dimethylamino)Ethyl]Phenol

> <Canonical_Smiles>
CC(N(C)C)c1cccc(O)c1

> <MMDid>
38422

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    1.0720   -2.4750    0.0000 O   0  0
    0.3570   -2.0620    0.0000 N   0  0
    0.3570   -1.2380    0.0000 C   0  0
    1.0720   -0.8250    0.0000 N   0  0
   -0.3570   -0.8250    0.0000 N   0  0
   -0.3570    0.0000    0.0000 C   0  0
    0.3570    0.4120    0.0000 C   0  0
    0.3570    1.2380    0.0000 C   0  0
   -0.3570    1.6500    0.0000 C   0  0
   -0.3570    2.4750    0.0000 Cl  0  0
   -1.0720    1.2380    0.0000 C   0  0
   -1.0720    0.4120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04559

> <Synonyms>
N-(Chlorophenyl)-N'-Hydroxyguanidine

> <Origin>
Drug

> <PreferredName>
N-(Chlorophenyl)-N'-Hydroxyguanidine

> <Canonical_Smiles>
ONC(=N)Nc1ccc(Cl)cc1

> <MMDid>
38423

> <Molecular_Formula>
C7H8ClN3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.03558971

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
   -3.1570   -1.1980    0.0000 O   0  0
   -3.2000   -0.3740    0.0000 C   0  0
   -3.9350    0.0000    0.0000 O   0  0
   -2.5080    0.0750    0.0000 C   0  0
   -1.7730   -0.3000    0.0000 C   0  0
   -1.0810    0.1500    0.0000 C   0  0
   -1.1240    0.9740    0.0000 O   0  0
   -0.3460   -0.2250    0.0000 C   0  0
    0.3460    0.2250    0.0000 C   0  0
    1.0810   -0.1500    0.0000 C   0  0
    1.1240   -0.9740    0.0000 O   0  0
    1.7730    0.3000    0.0000 C   0  0
    2.5080   -0.0750    0.0000 C   0  0
    3.2000    0.3740    0.0000 C   0  0
    3.1570    1.1980    0.0000 O   0  0
    3.9350    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04560

> <Synonyms>
4,7-Dioxosebacic Acid

> <Origin>
Drug

> <PreferredName>
4,7-Dioxosebacic Acid

> <Canonical_Smiles>
OC(=O)CCC(=O)CCC(=O)CCC(=O)O

> <MMDid>
38424

> <Molecular_Formula>
C10H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.07904

$$$$

  SciTegic01210911002D

 21 21  0  0  1  0            999 V2000
   -0.4270   -1.1070    0.0000 C   0  0
   -0.0140   -1.8220    0.0000 C   0  0
   -0.0140   -2.6460    0.0000 O   0  0
    0.7000   -1.4090    0.0000 N   0  0
    0.7000   -0.5840    0.0000 C   0  0
    1.4150   -0.1720    0.0000 C   0  0
    2.1290   -0.5840    0.0000 O   0  0
    1.4150    0.6540    0.0000 C   0  0
    0.7000    1.0660    0.0000 C   0  0
   -0.0140    0.6540    0.0000 O   0  0
   -0.0140   -0.1720    0.0000 C   0  0
   -0.7290   -0.5840    0.0000 C   0  0
   -0.7290   -1.4090    0.0000 O   0  0
   -1.4430   -0.1720    0.0000 C   0  0
   -1.4430    0.6540    0.0000 O   0  0
   -2.1580   -0.5840    0.0000 C   0  0
   -2.8720   -0.1720    0.0000 O   0  0
    0.7000    1.8910    0.0000 P   0  0
   -0.1250    1.8910    0.0000 O   0  0
    1.5250    1.8910    0.0000 O   0  0
    0.7000    2.7160    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04561

> <Synonyms>
4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid

> <Origin>
Drug

> <PreferredName>
4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid

> <Canonical_Smiles>
CC(=O)NC1C(O)CC(OC1C(O)C(O)CO)P(=O)(O)O

> <MMDid>
38425

> <Molecular_Formula>
C10H20NO9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.087571

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    3.3140   -1.7680    0.0000 N   0  0
    3.3140   -0.9430    0.0000 C   0  0
    4.0280   -0.5300    0.0000 N   0  3
    2.5990   -0.5300    0.0000 C   0  0
    2.5990    0.2950    0.0000 C   0  0
    1.8850    0.7070    0.0000 C   0  0
    1.1700    0.2950    0.0000 C   0  0
    0.3860    0.5500    0.0000 N   0  0
   -0.0990   -0.1180    0.0000 C   0  0
    0.3860   -0.7850    0.0000 C   0  0
    1.1700   -0.5300    0.0000 C   0  0
    1.8850   -0.9430    0.0000 C   0  0
   -0.9240   -0.1180    0.0000 C   0  0
   -1.3370    0.5970    0.0000 C   0  0
   -2.1620    0.5970    0.0000 C   0  0
   -2.5740    1.3110    0.0000 C   0  0
   -2.1620    2.0260    0.0000 C   0  0
   -1.3370    2.0260    0.0000 O   0  5
   -2.5740    2.7400    0.0000 O   0  0
   -2.5740   -0.1180    0.0000 C   0  0
   -2.1620   -0.8320    0.0000 C   0  0
   -2.5740   -1.5470    0.0000 Br  0  0
   -1.3370   -0.8320    0.0000 C   0  0
   -0.9240   -1.5470    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 23  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  CHG  3   3   1  18  -1  24  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04563

> <Synonyms>
CRA_9678

> <Origin>
Drug

> <PreferredName>
CRA_9678

> <Canonical_Smiles>
NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC(=O)[O-])cc(Br)c3[O-]

> <MMDid>
38426

> <Molecular_Formula>
C17H13BrN3O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
386.0134806

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    1.9450   -1.3980    0.0000 C   0  0
    1.2300   -1.8100    0.0000 C   0  0
    1.2300   -2.6350    0.0000 O   0  0
    0.5160   -1.3980    0.0000 N   0  0
    0.5160   -0.5730    0.0000 C   0  0
    1.2300   -0.1600    0.0000 C   0  0
    1.2300    0.6650    0.0000 C   0  0
    0.5160    1.0770    0.0000 C   0  0
   -0.1980    0.6650    0.0000 C   0  0
   -0.1980   -0.1600    0.0000 C   0  0
   -0.9130   -0.5730    0.0000 N   0  0
   -1.6270   -0.1600    0.0000 C   0  0
   -1.6270    0.6650    0.0000 O   0  0
   -2.3420   -0.5730    0.0000 C   0  0
   -3.0560   -0.1600    0.0000 O   0  0
    0.5160    1.9020    0.0000 C   0  0
   -0.1980    2.3150    0.0000 O   0  0
    1.2300    2.3150    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04565

> <Synonyms>
4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid

> <Origin>
Drug

> <PreferredName>
4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1NC(=O)CO)C(=O)O

> <MMDid>
38427

> <Molecular_Formula>
C11H12N2O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.074623

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
    0.2380   -1.6580    0.0000 C   0  0
   -0.5690   -1.8290    0.0000 C   0  0
   -0.8240   -2.6140    0.0000 O   0  0
   -1.1210   -1.2160    0.0000 C   0  0
   -1.9280   -1.3880    0.0000 N   0  0
   -0.8660   -0.4310    0.0000 C   0  0
   -0.0810   -0.1760    0.0000 N   0  0
   -0.0810    0.6480    0.0000 C   0  0
    0.5860    1.1340    0.0000 C   0  0
    1.3400    0.7980    0.0000 C   0  0
    1.4260   -0.0230    0.0000 C   0  0
    2.1800   -0.3580    0.0000 C   0  0
    2.8470    0.1270    0.0000 C   0  0
    3.6010   -0.2090    0.0000 O   0  0
    2.7610    0.9470    0.0000 C   0  0
    2.0070    1.2830    0.0000 C   0  0
   -0.8660    0.9040    0.0000 C   0  0
   -1.1210    1.6880    0.0000 O   0  0
   -1.3510    0.2360    0.0000 N   0  0
   -2.1760    0.2360    0.0000 C   0  0
   -2.5880    0.9500    0.0000 C   0  0
   -3.4130    0.9500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 19  1  0
  7  8  1  0
  8  9  2  0
  8 17  1  0
  9 10  1  0
 10 11  1  0
 10 16  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04567

> <Synonyms>
Chromophore (Gly-Tyr-Gly)

> <Origin>
Drug

> <PreferredName>
Chromophore (Gly-Tyr-Gly)

> <Canonical_Smiles>
CC(O)C(N)C1=N\C(=C/c2ccc(O)cc2)\C(=O)N1CC=O

> <MMDid>
38428

> <Molecular_Formula>
C15H17N3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.121907

$$$$

  SciTegic01210911002D

 15 16  0  0  1  0            999 V2000
    1.1070   -1.3730    0.0000 N   0  0
    1.3620   -0.5880    0.0000 C   0  0
    2.1460   -0.3330    0.0000 C   0  0
    2.1460    0.4920    0.0000 N   0  0
    1.3620    0.7460    0.0000 C   0  0
    0.8770    0.0790    0.0000 N   0  0
    0.0520    0.0790    0.0000 C   0  0
   -0.4330    0.7460    0.0000 O   0  0
   -1.2180    0.4920    0.0000 C   0  0
   -1.8850    0.9760    0.0000 C   0  0
   -1.7990    1.7970    0.0000 O   0  0
   -1.2180   -0.3330    0.0000 C   0  0
   -1.8850   -0.8180    0.0000 O   0  0
   -0.4330   -0.5880    0.0000 C   0  0
   -0.1780   -1.3730    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04568

> <Synonyms>
5-Aminoimidazole Ribonucleoside

> <Origin>
Drug

> <PreferredName>
5-Aminoimidazole Ribonucleoside

> <Canonical_Smiles>
Nc1cncn1C2OC(CO)C(O)C2O

> <MMDid>
38429

> <Molecular_Formula>
C8H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.090607

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    2.5900    1.0910    0.0000 N   0  0
    4.2840    0.7310    0.0000 C   0  0
    5.2840    0.7310    0.0000 C   0  0
    3.9750    1.6820    0.0000 C   0  0
    5.5930    1.6820    0.0000 C   0  0
    4.7840    2.2690    0.0000 C   0  0
    3.3330    0.4220    0.0000 C   0  0
    4.2840   -0.2690    0.0000 C   0  0
    5.1500   -0.7690    0.0000 C   0  0
    3.4180   -0.7690    0.0000 C   0  0
    5.1500   -1.7690    0.0000 C   0  0
    3.4180   -1.7690    0.0000 C   0  0
    4.2840   -2.2690    0.0000 C   0  0
  1  7  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  2  8  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04577

> <Synonyms>
1-(1-phenylcyclopentyl)methylamine

> <Origin>
Drug

> <PreferredName>
1-(1-phenylcyclopentyl)methylamine

> <Canonical_Smiles>
NCC1(CCCC1)c2ccccc2

> <MMDid>
38430

> <Molecular_Formula>
C12H17N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.136099

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
    4.5980    3.9050    0.0000 F   0  0
    4.5980   -1.0950    0.0000 O   0  0
    4.5980   -2.0950    0.0000 O   0  0
    6.3300   -1.0950    0.0000 N   0  0
    3.7320    0.4050    0.0000 N   0  0
    5.4640   -3.5950    0.0000 N   0  0
    6.3300   -2.0950    0.0000 C   0  0  1  0  0  0
    7.1960   -2.5950    0.0000 C   0  0
    7.1960   -0.5950    0.0000 C   0  0
    8.0620   -2.0950    0.0000 C   0  0
    8.0620   -1.0950    0.0000 C   0  0
    5.4640   -0.5950    0.0000 C   0  0
    5.4640    0.4050    0.0000 C   0  0
    4.5980    0.9050    0.0000 C   0  0  1  0  0  0
    5.4640   -2.5950    0.0000 C   0  0
    4.5980    1.9050    0.0000 C   0  0
    8.9560   -2.6300    0.0000 C   0  0
    8.9560   -0.5600    0.0000 C   0  0
    9.8620   -2.1160    0.0000 C   0  0
    9.8620   -1.0740    0.0000 C   0  0
    3.7320    2.4050    0.0000 C   0  0
    3.7320    3.4050    0.0000 C   0  0
    2.8660    1.9050    0.0000 C   0  0
    2.8660    3.9050    0.0000 C   0  0
    2.0000    2.4050    0.0000 C   0  0
    2.0000    3.4050    0.0000 C   0  0
  1 22  1  0
  2 12  2  0
  3 15  2  0
  4  7  1  0
  4  9  1  0
  4 12  1  0
 14  5  1  6
  6 15  1  0
  7  8  1  0
  7 15  1  1
  8 10  1  0
  9 11  1  0
 10 11  2  0
 10 17  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 21  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04578

> <Synonyms>
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

> <Origin>
Drug

> <PreferredName>
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

> <Canonical_Smiles>
N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N)Cc3ccccc3F

> <MMDid>
38431

> <Molecular_Formula>
C20H22FN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.1696052

$$$$

  SciTegic01210911002D

 26 25  0  0  1  0            999 V2000
    8.0620   -1.7500    0.0000 O   0  0
    9.7940    1.2500    0.0000 O   0  0
   12.3920    1.7500    0.0000 O   0  0
   10.6600    1.7500    0.0000 O   0  0
    7.1960   -1.2500    0.0000 O   0  0
    5.4640   -1.2500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 O   0  0
    4.5980    1.2500    0.0000 O   0  0
   10.6600   -0.2500    0.0000 N   0  0
    8.0620    0.2500    0.0000 N   0  0
   12.3920   -0.2500    0.0000 C   0  0  2  0  0  0
   11.5260    0.2500    0.0000 C   0  0  1  0  0  0
   13.2580    0.2500    0.0000 C   0  0
    8.9280   -0.2500    0.0000 C   0  0  2  0  0  0
   12.3920   -1.2500    0.0000 C   0  0
    9.7940    0.2500    0.0000 C   0  0
    8.9280   -1.2500    0.0000 C   0  0  1  0  0  0
   11.5260    1.2500    0.0000 C   0  0
   14.1240   -0.2500    0.0000 C   0  0
    9.7940   -1.7500    0.0000 C   0  0
    7.1960   -0.2500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0  1  0  0  0
    4.5980    0.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    2.0000   -0.2500    0.0000 C   0  0
  1 17  1  0
  2 16  2  0
  3 18  1  0
  4 18  2  0
  5 21  2  0
 23  6  1  6
  7 24  1  0
  7 25  1  0
  8 24  2  0
 12  9  1  6
  9 16  1  0
 14 10  1  6
 10 21  1  0
 11 12  1  0
 11 13  1  0
 11 15  1  6
 12 18  1  0
 13 19  1  0
 14 16  1  0
 14 17  1  0
 17 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04579

> <Synonyms>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-

> <Origin>
Drug

> <PreferredName>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-

> <Canonical_Smiles>
CCOC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O

> <MMDid>
38432

> <Molecular_Formula>
C16H28N2O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.184568

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    2.0000   -0.5170    0.0000 O   0  0
    3.7320   -0.5170    0.0000 N   0  0
    4.5980   -0.0170    0.0000 C   0  0
    4.5980    0.9830    0.0000 C   0  0
    3.7320    1.4830    0.0000 C   0  0
    5.4920   -0.5520    0.0000 C   0  0
    2.8660   -0.0170    0.0000 C   0  0
    5.4920    1.5170    0.0000 C   0  0
    2.8660    0.9830    0.0000 C   0  0
    3.7320   -1.5170    0.0000 C   0  0
    6.3980   -0.0380    0.0000 C   0  0
    6.3980    1.0040    0.0000 C   0  0
  1  7  2  0
  2  3  1  0
  2  7  1  0
  2 10  1  0
  3  4  2  0
  3  6  1  0
  4  5  1  0
  4  8  1  0
  5  9  2  0
  6 11  2  0
  7  9  1  0
  8 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04580

> <Synonyms>
1-Methyl-2-quinolone

> <Origin>
Drug

> <PreferredName>
1-Methyl-2-quinolone

> <Canonical_Smiles>
CN1C(=O)C=Cc2ccccc12

> <MMDid>
38433

> <Molecular_Formula>
C10H9NO

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.068414

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    3.7320    1.1490    0.0000 N   0  0
    5.3150    1.4850    0.0000 N   0  0
    2.8660    0.6490    0.0000 C   0  0
    2.8660   -0.3510    0.0000 C   0  0
    3.7320   -0.8510    0.0000 C   0  0
    2.0000   -0.8510    0.0000 C   0  0
    3.8370    2.1430    0.0000 C   0  0
    4.6460    0.7420    0.0000 C   0  0
    3.7320   -1.8510    0.0000 C   0  0
    2.0000   -1.8510    0.0000 C   0  0
    4.8150    2.3510    0.0000 C   0  0
    2.8660   -2.3510    0.0000 C   0  0
  1  3  1  0
  1  7  1  0
  1  8  1  0
  2  8  2  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  2  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04581

> <Synonyms>
1-benzylimidazole

> <Origin>
Drug

> <PreferredName>
1-benzylimidazole

> <Canonical_Smiles>
C(c1ccccc1)n2ccnc2

> <MMDid>
38434

> <Molecular_Formula>
C10H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.084398

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    3.8250   -2.7130    0.0000 O   0  0
    5.3150    2.4030    0.0000 O   0  0
    4.4490    0.9030    0.0000 O   0  0
    4.4010   -0.1900    0.0000 N   0  0
    5.2100   -1.5920    0.0000 N   0  0
    7.0470   -0.5970    0.0000 N   0  0
    3.7320   -0.9330    0.0000 C   0  0  2  0  0  0
    2.8660   -1.4330    0.0000 C   0  0
    4.2320   -1.7990    0.0000 C   0  0
    2.9890   -0.2640    0.0000 C   0  0
    2.0000   -0.9330    0.0000 C   0  0
    2.8660   -2.4330    0.0000 C   0  0
    5.3150   -0.5970    0.0000 C   0  0
    6.1810   -0.0970    0.0000 C   0  0
    6.1810    0.9030    0.0000 C   0  0
    7.9130   -0.0970    0.0000 C   0  0
    7.9130    0.9030    0.0000 C   0  0
    7.0470    1.4030    0.0000 C   0  0
    5.3150    1.4030    0.0000 C   0  0
    8.8070   -0.6320    0.0000 C   0  0
    8.8070    1.4380    0.0000 C   0  0
    9.7130   -0.1180    0.0000 C   0  0
    9.7130    0.9240    0.0000 C   0  0
  1  9  2  0
  2 19  1  0
  3 19  2  0
  4  7  1  0
  4 13  2  0
  5  9  1  0
  5 13  1  0
  6 14  1  0
  6 16  2  0
  7  8  1  1
  7  9  1  0
  7 10  1  6
  8 11  1  0
  8 12  1  0
 13 14  1  0
 14 15  2  0
 15 18  1  0
 15 19  1  0
 16 17  1  0
 16 20  1  0
 17 18  2  0
 17 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04582

> <Synonyms>
IMAZAQUIN

> <Origin>
Drug

> <PreferredName>
IMAZAQUIN

> <Canonical_Smiles>
CC(C)[C@@]1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O

> <MMDid>
38435

> <Molecular_Formula>
C17H17N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.126992

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    6.3300   -4.3450    0.0000 O   0  0
    2.0000   -2.8450    0.0000 O   0  0
    7.1960   -2.8450    0.0000 O   0  0
    2.8660   -4.3450    0.0000 N   0  0
    4.5980   -0.3450    0.0000 C   0  0
    4.5980   -1.3450    0.0000 C   0  0
    4.5980    1.6550    0.0000 C   0  0
    5.4640    0.1550    0.0000 C   0  0
    3.7320    0.1550    0.0000 C   0  0
    3.7320   -1.8450    0.0000 C   0  0
    5.4640   -1.8450    0.0000 C   0  0
    5.4640    1.1550    0.0000 C   0  0
    3.7320    1.1550    0.0000 C   0  0
    4.5980    2.6550    0.0000 C   0  0
    3.7320   -2.8450    0.0000 C   0  0
    5.4640   -2.8450    0.0000 C   0  0
    4.5980   -3.3450    0.0000 C   0  0
    3.7320    3.1550    0.0000 C   0  0
    5.4640    3.1550    0.0000 C   0  0
    2.8660   -3.3450    0.0000 C   0  0
    6.3300   -3.3450    0.0000 C   0  0
    3.7320    4.1550    0.0000 C   0  0
    5.4640    4.1550    0.0000 C   0  0
    4.5980    4.6550    0.0000 C   0  0
  1 21  1  0
  2 20  2  0
  3 21  2  0
  4 20  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  7 14  1  0
  8 12  1  0
  9 13  2  0
 10 15  1  0
 11 16  2  0
 14 18  2  0
 14 19  1  0
 15 17  2  0
 15 20  1  0
 16 17  1  0
 16 21  1  0
 18 22  1  0
 19 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04583

> <Synonyms>
5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID

> <Origin>
Drug

> <PreferredName>
5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID

> <Canonical_Smiles>
NC(=O)c1cc(cc(c1)c2ccc(cc2)c3ccccc3)C(=O)O

> <MMDid>
38436

> <Molecular_Formula>
C20H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.105194

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    4.5980    2.1900    0.0000 O   0  0
    2.8660    2.1900    0.0000 O   0  0
    4.5980    0.1900    0.0000 N   0  0
    2.8660   -0.8100    0.0000 C   0  0
    2.8660    0.1900    0.0000 C   0  0
    3.7320   -1.3100    0.0000 C   0  0
    2.0000   -1.3100    0.0000 C   0  0
    3.7320   -2.3100    0.0000 C   0  0
    2.0000   -2.3100    0.0000 C   0  0
    3.7320    0.6900    0.0000 C   0  0
    2.8660   -2.8100    0.0000 C   0  0
    3.7320    1.6900    0.0000 C   0  0
  1 12  1  0
  2 12  2  0
  3 10  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  5 10  2  0
  6  8  1  0
  7  9  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04584

> <Synonyms>
Phenyldehydroalanine

> <Origin>
Drug

> <PreferredName>
Phenyldehydroalanine

> <Canonical_Smiles>
N\C(=C/c1ccccc1)\C(=O)O

> <MMDid>
38437

> <Molecular_Formula>
C9H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.063329

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    9.4650    0.2960    0.0000 O   0  0
    8.5990   -1.2040    0.0000 O   0  0
    3.9030   -1.0700    0.0000 O   0  0
    2.9030    0.6620    0.0000 O   0  0
    2.5370   -0.7040    0.0000 O   0  0
    7.7330    1.2960    0.0000 N   0  0
    6.8670   -0.2040    0.0000 C   0  0
    7.7330    0.2960    0.0000 C   0  0  1  0  0  0
    6.0010    0.2960    0.0000 C   0  0
    5.1350   -0.2040    0.0000 C   0  0
    8.5990   -0.2040    0.0000 C   0  0
    4.2690    0.2960    0.0000 C   0  0
    3.4030   -0.2040    0.0000 B   0  5
  1 11  1  0
  2 11  2  0
  3 13  1  0
  4 13  1  0
  5 13  1  0
  8  6  1  6
  7  8  1  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
 10 12  2  0
 12 13  1  0
M  CHG  1  13  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04585

> <Synonyms>
DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID

> <Origin>
Drug

> <PreferredName>
DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID

> <Canonical_Smiles>
N[C@@H](CC\C=C\[B-](O)(O)O)C(=O)O

> <MMDid>
38438

> <Molecular_Formula>
C6H13BNO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
189.091762

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    5.4640   -3.1400    0.0000 Cl  0  0
   10.1590    3.1750    0.0000 S   0  0
    5.7000   -0.8400    0.0000 O   0  0
    2.0000   -1.1400    0.0000 O   0  0
    9.4900    3.9180    0.0000 O   0  0
   10.8280    2.4320    0.0000 O   0  0
    3.7320   -4.1400    0.0000 O   0  0
    6.2350    0.8070    0.0000 N   0  0
    2.9230    0.4470    0.0000 N   0  0
    3.2320    1.3980    0.0000 N   0  0
   10.9020    3.8440    0.0000 N   0  0
    3.7320   -0.1400    0.0000 C   0  0
    4.5410    0.4470    0.0000 C   0  0
    7.1860    0.4980    0.0000 C   0  0
    7.9300    1.1680    0.0000 C   0  0
    3.7320   -1.1400    0.0000 C   0  0
    5.4920    0.1380    0.0000 C   0  0
    4.2320    1.3980    0.0000 C   0  0
    9.4160    2.5060    0.0000 C   0  0
    7.7220    2.1460    0.0000 C   0  0
    8.8800    0.8580    0.0000 C   0  0
    8.4650    2.8150    0.0000 C   0  0
    9.6240    1.5280    0.0000 C   0  0
    4.5980   -1.6400    0.0000 C   0  0
    2.8660   -1.6400    0.0000 C   0  0
    4.5980   -2.6400    0.0000 C   0  0
    2.8660   -2.6400    0.0000 C   0  0
    3.7320   -3.1400    0.0000 C   0  0
  1 26  1  0
  2  5  2  0
  2  6  2  0
  2 11  1  0
  2 19  1  0
  3 17  2  0
  4 25  2  0
  7 28  1  0
  8 14  1  0
  8 17  1  0
  9 10  1  0
  9 12  1  0
 10 18  1  0
 12 13  1  0
 12 16  2  0
 13 17  1  0
 13 18  2  0
 14 15  1  0
 15 20  2  0
 15 21  1  0
 16 24  1  0
 16 25  1  0
 19 22  2  0
 19 23  1  0
 20 22  1  0
 21 23  2  0
 24 26  2  0
 25 27  1  0
 26 28  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04588

> <Synonyms>
N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

> <Origin>
Drug

> <PreferredName>
N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(CNC(=O)C2=CNN/C/2=C\3/C=C(Cl)C(=CC3=O)O)cc1

> <MMDid>
38439

> <Molecular_Formula>
C17H15ClN4O5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.04516971

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
    2.8090   -1.0410    0.0000 F   0  0
    3.3090   -5.5790    0.0000 O   0  0
    2.8090   -3.0410    0.0000 O   0  0
    6.2730   -3.0410    0.0000 O   0  0
    3.6750    1.4590    0.0000 O   0  0
    2.8090   -0.0410    0.0000 O   0  0
    5.4070    0.4590    0.0000 N   0  0
    6.2730    4.9590    0.0000 N   0  0
    4.5410    4.9590    0.0000 N   0  0
    2.8090   -4.0410    0.0000 C   0  0  2  0  0  0
    2.0000   -4.6280    0.0000 C   0  0
    3.6180   -4.6280    0.0000 C   0  0
    2.3090   -5.5790    0.0000 C   0  0
    3.6750   -2.5410    0.0000 C   0  0
    4.5410   -1.0410    0.0000 C   0  0
    4.5410   -0.0410    0.0000 C   0  0  2  0  0  0
    3.6750   -1.5410    0.0000 C   0  0
    4.5410   -3.0410    0.0000 C   0  0
    5.4070   -1.5410    0.0000 C   0  0
    5.4070   -2.5410    0.0000 C   0  0
    5.4070    1.4590    0.0000 C   0  0
    3.6750    0.4590    0.0000 C   0  0
    6.2730    1.9590    0.0000 C   0  0
    4.5410    1.9590    0.0000 C   0  0
    7.1390   -2.5410    0.0000 C   0  0
    6.2730    2.9590    0.0000 C   0  0
    4.5410    2.9590    0.0000 C   0  0
    5.4070    3.4590    0.0000 C   0  0
    8.0050   -3.0410    0.0000 C   0  0
    5.4070    4.4590    0.0000 C   0  0
  1 17  1  0
  2 12  1  0
  2 13  1  0
 10  3  1  1
  3 14  1  0
  4 20  1  0
  4 25  1  0
  5 22  1  0
  6 22  2  0
 16  7  1  6
  7 21  1  0
  8 30  1  0
  9 30  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 14 17  2  0
 14 18  1  0
 15 16  1  0
 15 17  1  0
 15 19  2  0
 16 22  1  0
 18 20  2  0
 19 20  1  0
 21 23  2  0
 21 24  1  0
 23 26  1  0
 24 27  2  0
 25 29  1  0
 26 28  2  0
 27 28  1  0
 28 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04590

> <Synonyms>
(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID

> <Origin>
Drug

> <PreferredName>
(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID

> <Canonical_Smiles>
CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc3ccc(cc3)C(=N)N)C(=O)O

> <MMDid>
38440

> <Molecular_Formula>
C21H24FN3O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
417.1700002

$$$$

  SciTegic01210911002D

 32 36  0  0  1  0            999 V2000
    2.4030    1.5490    0.0000 F   0  0
    4.4030    1.5490    0.0000 F   0  0
    6.0810   -2.7560    0.0000 O   0  0
    2.5370    3.0490    0.0000 N   0  0
    4.2690    0.0490    0.0000 N   0  0
    3.4030   -1.4510    0.0000 N   0  0
    6.0810   -1.1460    0.0000 N   0  0
    9.6650   -1.9510    0.0000 N   0  0
    9.2580   -1.0370    0.0000 N   0  0
   10.8670   -0.8680    0.0000 N   0  0
    3.4030    2.5490    0.0000 C   0  0  2  0  0  0
    4.2690    3.0490    0.0000 C   0  0
    4.2690    4.0490    0.0000 C   0  0
    3.4030    4.5490    0.0000 C   0  0
    3.4030    1.5490    0.0000 C   0  0
    2.5370    4.0490    0.0000 C   0  0
    3.4030    0.5490    0.0000 C   0  0
    4.2690   -0.9510    0.0000 C   0  0
    5.1350   -1.4510    0.0000 C   0  0
    5.1350   -2.4510    0.0000 C   0  0
    6.6650   -1.9510    0.0000 C   0  0
    7.6650   -1.9510    0.0000 C   0  0
    8.1650   -2.8170    0.0000 C   0  0
    4.2690   -2.9510    0.0000 C   0  0
    3.4030   -2.4510    0.0000 C   0  0
    9.1650   -2.8170    0.0000 C   0  0
    7.6650   -3.6830    0.0000 C   0  0
    9.6650   -3.6830    0.0000 C   0  0
    8.1650   -4.5490    0.0000 C   0  0
    9.1650   -4.5490    0.0000 C   0  0
   10.6590   -1.8460    0.0000 C   0  0
   10.0010   -0.3680    0.0000 C   0  0
  1 15  1  0
  2 15  1  0
  3 20  1  0
  3 21  1  0
  4 11  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 18  1  0
  6 25  2  0
  7 19  1  0
  7 21  2  0
  8  9  1  0
  8 26  1  0
  8 31  1  0
  9 32  2  0
 10 31  2  0
 10 32  1  0
 11 12  1  0
 11 15  1  6
 12 13  1  0
 13 14  1  0
 14 16  1  0
 15 17  1  0
 18 19  2  0
 19 20  1  0
 20 24  2  0
 21 22  1  0
 22 23  1  0
 23 26  2  0
 23 27  1  0
 24 25  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04591

> <Synonyms>
N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

> <Origin>
Drug

> <PreferredName>
N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

> <Canonical_Smiles>
FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[C@H]5CCCCN5

> <MMDid>
38441

> <Molecular_Formula>
C22H23F2N7O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
1

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.1932144

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    2.0000    0.7500    0.0000 Br  0  0
    5.4640    0.7500    0.0000 O   0  0
    3.7320    0.7500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    2.8660   -0.7500    0.0000 C   0  0
  1  5  1  0
  2  4  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04592

> <Synonyms>
3-Bromo-3-buten-1-ol

> <Origin>
Drug

> <PreferredName>
3-Bromo-3-buten-1-ol

> <Canonical_Smiles>
OCCC(=C)Br

> <MMDid>
38442

> <Molecular_Formula>
C4H7BrO

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.9680276

$$$$

  SciTegic01210911002D

 41 42  0  0  1  0            999 V2000
    6.8670   -4.0600    0.0000 S   0  0
    6.8670   -1.0600    0.0000 O   0  0
    7.8670   -4.0600    0.0000 O   0  0
    5.8670   -4.0600    0.0000 O   0  0
   10.3310   -0.0600    0.0000 O   0  0
    2.5370   -5.5600    0.0000 O   0  0
    3.4030   -4.0600    0.0000 O   0  0
    6.8670   -3.0600    0.0000 N   0  0
    8.5990   -1.0600    0.0000 N   0  0
    9.4650    1.4400    0.0000 N   0  0
    5.1350   -0.0600    0.0000 N   0  0
    6.0010    1.4400    0.0000 N   0  0
   11.1970    6.4400    0.0000 N   0  0
    9.4650    6.4400    0.0000 N   0  0
    8.5990   -3.0600    0.0000 C   0  0  1  0  0  0
    7.7330   -2.5600    0.0000 C   0  0  2  0  0  0
    8.5990   -4.0600    0.0000 C   0  0
    7.7330   -1.5600    0.0000 C   0  0
    9.4650   -2.5600    0.0000 C   0  0
    8.5990   -0.0600    0.0000 C   0  0  1  0  0  0
    9.4650   -4.5600    0.0000 C   0  0
    7.7330    0.4400    0.0000 C   0  0
    6.8670   -5.0600    0.0000 C   0  0
    9.4650    0.4400    0.0000 C   0  0
    6.8670   -0.0600    0.0000 C   0  0
    6.0010   -5.5600    0.0000 C   0  0
    6.0010    0.4400    0.0000 C   0  0
    5.1350   -5.0600    0.0000 C   0  0
   10.3310    1.9400    0.0000 C   0  0
    6.0010   -6.5600    0.0000 C   0  0
    4.2690   -5.5600    0.0000 C   0  0
   10.3310    2.9400    0.0000 C   0  0
    5.1350   -7.0600    0.0000 C   0  0
    4.2690   -6.5600    0.0000 C   0  0
    9.4650    3.4400    0.0000 C   0  0
   11.1970    3.4400    0.0000 C   0  0
    3.4030   -5.0600    0.0000 C   0  0
    9.4650    4.4400    0.0000 C   0  0
   11.1970    4.4400    0.0000 C   0  0
   10.3310    4.9400    0.0000 C   0  0
   10.3310    5.9400    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 23  1  0
  2 18  2  0
  5 24  2  0
  6 37  1  0
  7 37  2  0
 16  8  1  1
  9 18  1  0
  9 20  1  0
 10 24  1  0
 10 29  1  0
 11 27  1  0
 12 27  2  0
 13 41  1  0
 14 41  2  0
 15 16  1  0
 15 17  1  0
 15 19  1  6
 16 18  1  0
 17 21  1  0
 20 22  1  1
 20 24  1  0
 22 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 26 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  2  0
 31 34  2  0
 31 37  1  0
 32 35  2  0
 32 36  1  0
 33 34  1  0
 35 38  1  0
 36 39  2  0
 38 40  2  0
 39 40  1  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04593

> <Synonyms>
3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID

> <Origin>
Drug

> <PreferredName>
3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)N[C@@H](CCC(=N)N)C(=O)NCc2ccc(cc2)C(=N)N

> <MMDid>
38443

> <Molecular_Formula>
C27H37N7O6S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.252604

$$$$

  SciTegic01210911002D

 49 51  0  0  1  0            999 V2000
   14.3310    2.6640    0.0000 O   0  0
   11.5050    2.0000    0.0000 O   0  0
   10.6390    2.5000    0.0000 O   0  0
   11.5050   -2.0000    0.0000 O   0  0
    8.0410    5.0000    0.0000 O   0  0
   10.6390   -0.5000    0.0000 O   0  0
    5.4430    2.5000    0.0000 O   0  0
    3.4940    5.2020    0.0000 O   0  0
   16.0520    2.2020    0.0000 N   0  0
   13.2380    2.0000    0.0000 N   0  0
   11.5050    4.0000    0.0000 N   0  0
    8.9070    3.5000    0.0000 N   0  0
    6.3090    4.0000    0.0000 N   0  0
    4.4730    4.9940    0.0000 N   0  0
   14.9700    1.0000    0.0000 C   0  0  2  0  0  0
   14.1040    0.5000    0.0000 C   0  0
   15.8830    0.5930    0.0000 C   0  0
   13.2380    1.0000    0.0000 C   0  0  1  0  0  0
   16.5520    1.3360    0.0000 C   0  0
   15.0740    1.9940    0.0000 C   0  0
   12.3710    3.5000    0.0000 C   0  0  1  0  0  0
   13.2380    4.0000    0.0000 C   0  0
   12.3710    2.5000    0.0000 C   0  0
   13.2380    5.0000    0.0000 C   0  0
   12.3710    0.5000    0.0000 C   0  0
    9.7730    4.0000    0.0000 C   0  0  1  0  0  0
    9.7730    5.0000    0.0000 C   0  0
   10.6390    3.5000    0.0000 C   0  0
   12.3710    5.5000    0.0000 C   0  0
   14.1040    5.5000    0.0000 C   0  0
   12.3710   -0.5000    0.0000 C   0  0
   10.6390    5.5000    0.0000 C   0  0
    8.9070    5.5000    0.0000 C   0  0
    8.0410    4.0000    0.0000 C   0  0
    7.1750    3.5000    0.0000 C   0  0  2  0  0  0
   11.5050   -1.0000    0.0000 C   0  0
    7.1750    2.5000    0.0000 C   0  0
    5.4430    3.5000    0.0000 C   0  0
   10.6390   -2.5000    0.0000 C   0  0
    4.5770    4.0000    0.0000 C   0  0
   10.6390   -3.5000    0.0000 C   0  0
    3.6640    3.5930    0.0000 C   0  0
   11.5050   -4.0000    0.0000 C   0  0
    9.7730   -4.0000    0.0000 C   0  0
    2.9940    4.3360    0.0000 C   0  0
   11.5050   -5.0000    0.0000 C   0  0
    9.7730   -5.0000    0.0000 C   0  0
   10.6390   -5.5000    0.0000 C   0  0
    2.0000    4.2320    0.0000 C   0  0
  1 20  2  0
  2 23  2  0
  3 28  2  0
  4 36  1  0
  4 39  1  0
  5 34  2  0
  6 36  2  0
  7 38  2  0
  8 14  1  0
  8 45  1  0
  9 19  1  0
  9 20  1  0
 10 18  1  0
 10 23  1  0
 11 21  1  0
 11 28  1  0
 26 12  1  1
 12 34  1  0
 13 35  1  0
 13 38  1  0
 14 40  2  0
 15 16  1  1
 15 17  1  0
 15 20  1  0
 16 18  1  0
 17 19  1  0
 18 25  1  1
 21 22  1  1
 21 23  1  0
 22 24  1  0
 24 29  1  0
 24 30  1  0
 25 31  2  0
 26 27  1  0
 26 28  1  0
 27 32  1  0
 27 33  1  0
 31 36  1  0
 34 35  1  0
 35 37  1  6
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  1  0
 42 45  2  0
 43 46  1  0
 44 47  2  0
 45 49  1  0
 46 48  2  0
 47 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04595

> <Synonyms>
(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER

> <Origin>
Drug

> <PreferredName>
(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)\C=C\C(=O)OCc3ccccc3

> <MMDid>
38444

> <Molecular_Formula>
C35H48N6O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.353364

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
    6.8670   -0.5000    0.0000 O   0  0
    5.1350   -0.5000    0.0000 O   0  0
    8.6270   -2.5350    0.0000 O   0  0
    9.5330   -0.9790    0.0000 O   0  0
    4.2690    2.0000    0.0000 O   0  0
    6.8670   -3.5000    0.0000 O   0  0
    5.1350   -2.5000    0.0000 O   0  0
    6.8670    0.5000    0.0000 O   0  0
    6.8670    2.5000    0.0000 O   0  0
    5.1350    3.5000    0.0000 O   0  0
    2.5370    1.0000    0.0000 O   0  0
   11.0360   -1.1610    0.0000 O   0  0
    3.4030   -0.5000    0.0000 O   0  0
   11.0300   -2.8930    0.0000 O   0  0
    7.7330   -2.0000    0.0000 C   0  0  2  0  0  0
    7.7330   -1.0000    0.0000 C   0  0  1  0  0  0
    6.8670   -2.5000    0.0000 C   0  0  1  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  1  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  1  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0
    8.6270   -0.4650    0.0000 C   0  0
    6.0010    1.0000    0.0000 C   0  0  1  0  0  0
    4.2690    1.0000    0.0000 C   0  0  1  0  0  0
    9.5330   -2.0210    0.0000 C   0  0  1  0  0  0
    6.0010    2.0000    0.0000 C   0  0  2  0  0  0
    5.1350    2.5000    0.0000 C   0  0
   10.0300   -2.8890    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
   10.5330   -2.0250    0.0000 C   0  0
  1 16  1  0
  1 19  1  0
 19  2  1  6
 20  2  1  6
 15  3  1  1
  3 24  1  0
  4 21  1  0
  4 24  1  0
  5 23  1  0
  5 26  1  0
 17  6  1  6
 18  7  1  6
 22  8  1  1
 25  9  1  6
 10 26  1  0
 11 28  1  0
 12 29  1  0
 13 28  2  0
 14 29  2  0
 15 16  1  0
 15 17  1  0
 16 21  1  6
 17 18  1  0
 18 19  1  0
 20 22  1  0
 20 23  1  0
 22 25  1  0
 23 28  1  1
 24 27  1  1
 24 29  1  6
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04596

> <Synonyms>
4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID

> <Origin>
Drug

> <PreferredName>
4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID

> <Canonical_Smiles>
C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(=O)O

> <MMDid>
38445

> <Molecular_Formula>
C15H22O14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.10096

$$$$

  SciTegic01210911002D

 17 18  0  0  1  0            999 V2000
    6.0290   -0.6900    0.0000 O   0  0
    4.2690    1.3450    0.0000 O   0  0
    6.9350    0.8660    0.0000 O   0  0
    4.2690   -1.6550    0.0000 O   0  0
    2.5370   -0.6550    0.0000 O   0  0
    2.5370    1.3450    0.0000 O   0  0
    8.4380    0.6840    0.0000 O   0  0
    8.4320   -1.0480    0.0000 O   0  0
    5.1350   -0.1550    0.0000 C   0  0  2  0  0  0
    5.1350    0.8450    0.0000 C   0  0  1  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  1  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  1  0  0  0
    6.0290    1.3800    0.0000 C   0  0
    3.4030    0.8450    0.0000 C   0  0  1  0  0  0
    6.9350   -0.1760    0.0000 C   0  0  1  0  0  0
    7.4320   -1.0440    0.0000 C   0  0
    7.9350   -0.1800    0.0000 C   0  0
  9  1  1  1
  1 15  1  0
  2 10  1  0
  2 14  1  0
  3 13  1  0
  3 15  1  0
 11  4  1  6
 12  5  1  6
 14  6  1  6
  7 17  1  0
  8 17  2  0
  9 10  1  0
  9 11  1  0
 10 13  1  6
 11 12  1  0
 12 14  1  0
 15 16  1  1
 15 17  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB04597

> <Synonyms>
[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]

> <Origin>
Drug

> <PreferredName>
[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]

> <Canonical_Smiles>
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(=O)O

> <MMDid>
38446

> <Molecular_Formula>
C9H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.06887

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    6.8670   -1.6550    0.0000 Cl  0  0
    6.8670    0.3450    0.0000 O   0  0
    2.5370   -0.1550    0.0000 O   0  0
    3.4030    1.3450    0.0000 O   0  0
    5.1350    1.3450    0.0000 N   0  0
    5.1350    0.3450    0.0000 C   0  0
    4.2690   -0.1550    0.0000 C   0  0
    6.0010   -0.1550    0.0000 C   0  0
    4.2690   -1.1550    0.0000 C   0  0
    6.0010   -1.1550    0.0000 C   0  0
    5.1350   -1.6550    0.0000 C   0  0
    3.4030    0.3450    0.0000 C   0  0
  1 10  1  0
  2  8  1  0
  3 12  1  0
  4 12  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 12  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04598

> <Synonyms>
2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID

> <Origin>
Drug

> <PreferredName>
2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID

> <Canonical_Smiles>
Nc1c(O)c(Cl)ccc1C(=O)O

> <MMDid>
38447

> <Molecular_Formula>
C7H6ClNO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.00362171

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    2.0000    2.9400    0.0000 Br  0  0
    4.5980    4.4400    0.0000 S   0  0
    3.7320    3.9400    0.0000 O   0  0
    5.0980    3.5740    0.0000 O   0  0
    4.0980    5.3060    0.0000 O   0  0
    4.5980   -0.5600    0.0000 N   0  0
    5.4640   -0.0600    0.0000 N   0  0
    7.0470    0.2760    0.0000 N   0  0
    6.5470    1.1420    0.0000 N   0  0
    5.4640    4.9400    0.0000 N   0  0
    4.5980   -5.5600    0.0000 N   0  0
    3.7320   -0.0600    0.0000 C   0  0
    3.7320    0.9400    0.0000 C   0  0
    4.5980   -1.5600    0.0000 C   0  0
    2.8660    1.4400    0.0000 C   0  0
    4.5980    1.4400    0.0000 C   0  0
    3.7320   -2.0600    0.0000 C   0  0
    5.4640   -2.0600    0.0000 C   0  0
    2.8660    2.4400    0.0000 C   0  0
    4.5980    2.4400    0.0000 C   0  0
    3.7320    2.9400    0.0000 C   0  0
    6.3780   -0.4670    0.0000 C   0  0
    5.5690    0.9340    0.0000 C   0  0
    3.7320   -3.0600    0.0000 C   0  0
    5.4640   -3.0600    0.0000 C   0  0
    4.5980   -3.5600    0.0000 C   0  0
    4.5980   -4.5600    0.0000 C   0  0
  1 19  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  2 10  1  0
  3 21  1  0
  6  7  1  0
  6 12  1  0
  6 14  1  0
  7 22  1  0
  7 23  1  0
  8  9  1  0
  8 22  2  0
  9 23  2  0
 11 27  3  0
 12 13  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 24  1  0
 18 25  2  0
 19 21  2  0
 20 21  1  0
 24 26  2  0
 25 26  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04600

> <Synonyms>
4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

> <Origin>
Drug

> <PreferredName>
4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

> <Canonical_Smiles>
NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n3cnnc3)cc1Br

> <MMDid>
38448

> <Molecular_Formula>
C16H13BrN6O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.9953226

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    3.4030    4.4400    0.0000 S   0  0
    4.2690    3.9400    0.0000 O   0  0
    2.9030    3.5740    0.0000 O   0  0
    3.9030    5.3060    0.0000 O   0  0
    5.1350   -0.5600    0.0000 N   0  0
    6.0010   -0.0600    0.0000 N   0  0
    7.5840    0.2760    0.0000 N   0  0
    7.0840    1.1420    0.0000 N   0  0
    2.5370    4.9400    0.0000 N   0  0
    5.1350   -5.5600    0.0000 N   0  0
    4.2690   -0.0600    0.0000 C   0  0
    4.2690    0.9400    0.0000 C   0  0
    5.1350   -1.5600    0.0000 C   0  0
    3.4030    1.4400    0.0000 C   0  0
    5.1350    1.4400    0.0000 C   0  0
    4.2690   -2.0600    0.0000 C   0  0
    6.0010   -2.0600    0.0000 C   0  0
    3.4030    2.4400    0.0000 C   0  0
    5.1350    2.4400    0.0000 C   0  0
    4.2690    2.9400    0.0000 C   0  0
    6.9150   -0.4670    0.0000 C   0  0
    6.1060    0.9340    0.0000 C   0  0
    4.2690   -3.0600    0.0000 C   0  0
    6.0010   -3.0600    0.0000 C   0  0
    5.1350   -3.5600    0.0000 C   0  0
    5.1350   -4.5600    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  9  1  0
  2 20  1  0
  5  6  1  0
  5 11  1  0
  5 13  1  0
  6 21  1  0
  6 22  1  0
  7  8  1  0
  7 21  2  0
  8 22  2  0
 10 26  3  0
 11 12  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 23  1  0
 17 24  2  0
 18 20  2  0
 19 20  1  0
 23 25  2  0
 24 25  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04601

> <Synonyms>
4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

> <Origin>
Drug

> <PreferredName>
4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

> <Canonical_Smiles>
NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n3cnnc3)cc1

> <MMDid>
38449

> <Molecular_Formula>
C16H14N6O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.08481

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    8.4750    2.6850    0.0000 P   0  0
    5.9400    0.9200    0.0000 O   0  0
    3.4020    1.4250    0.0000 O   0  0
    7.6650    2.0980    0.0000 O   0  0
    9.0620    1.8750    0.0000 O   0  0
    9.2850    3.2710    0.0000 O   0  0
    7.8890    3.4950    0.0000 O   0  0
    4.6780   -0.3380    0.0000 N   0  0
    4.6840    3.1820    0.0000 N   0  0
    4.6780   -1.9470    0.0000 N   0  0
    2.8660   -0.1420    0.0000 N   0  0
    2.8660   -3.1420    0.0000 N   0  0
    2.0000   -1.6420    0.0000 N   0  0
    4.9920    2.2310    0.0000 C   0  0  1  0  0  0
    4.4020    1.4230    0.0000 C   0  0  2  0  0  0
    4.9890    0.6130    0.0000 C   0  0  1  0  0  0
    5.9420    1.9200    0.0000 C   0  0  1  0  0  0
    6.7520    2.5070    0.0000 C   0  0
    3.7320   -0.6420    0.0000 C   0  0
    5.2620   -1.1420    0.0000 C   0  0
    3.7320   -1.6420    0.0000 C   0  0
    2.8660   -2.1420    0.0000 C   0  0
    2.0000   -0.6420    0.0000 C   0  0
    3.7320   -3.6420    0.0000 C   0  0
    2.0000   -3.6420    0.0000 C   0  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  2  0
  2 16  1  0
  2 17  1  0
 15  3  1  6
  4 18  1  0
 16  8  1  1
  8 19  1  0
  8 20  1  0
 14  9  1  6
 10 20  2  0
 10 21  1  0
 11 19  2  0
 11 23  1  0
 12 22  1  0
 12 24  1  0
 12 25  1  0
 13 22  1  0
 13 23  2  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  1
 19 21  1  0
 21 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04602

> <Synonyms>
PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE

> <Origin>
Drug

> <PreferredName>
PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE

> <Canonical_Smiles>
CN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]3O

> <MMDid>
38450

> <Molecular_Formula>
C12H19N6O6P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.110371

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
    4.9890    3.4290    0.0000 I   0  0
    4.4020   -0.8920    0.0000 O   0  0
    6.7480    0.2000    0.0000 O   0  0
    6.7520   -1.9760    0.0000 O   0  0
    5.3550   -3.3930    0.0000 O   0  0
    4.6780    0.8690    0.0000 N   0  0
    2.8660    0.6730    0.0000 N   0  0
    2.0000    2.1730    0.0000 N   0  0
    2.8660    3.6730    0.0000 N   0  0
    4.9890   -0.0820    0.0000 C   0  0  1  0  0  0
    5.9400   -0.3890    0.0000 C   0  0  1  0  0  0
    5.9420   -1.3890    0.0000 C   0  0  1  0  0  0
    4.9920   -1.7000    0.0000 C   0  0  1  0  0  0
    4.6840   -2.6520    0.0000 C   0  0
    3.7320    1.1730    0.0000 C   0  0
    5.2620    1.6730    0.0000 C   0  0
    3.7320    2.1730    0.0000 C   0  0
    4.6780    2.4780    0.0000 C   0  0
    2.8660    2.6730    0.0000 C   0  0
    2.0000    1.1730    0.0000 C   0  0
  1 18  1  0
  2 10  1  0
  2 13  1  0
 11  3  1  6
 12  4  1  6
  5 14  1  0
 10  6  1  1
  6 15  1  0
  6 16  1  0
  7 15  2  0
  7 20  1  0
  8 19  1  0
  8 20  2  0
  9 19  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 15 17  1  0
 16 18  2  0
 17 18  1  0
 17 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04604

> <Synonyms>
5-IODOTUBERCIDIN

> <Origin>
Drug

> <PreferredName>
5-IODOTUBERCIDIN

> <Canonical_Smiles>
Nc1ncnc2c1c(I)cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <MMDid>
38451

> <Molecular_Formula>
C11H13IN4O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.998149

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    2.8660   -1.3620    0.0000 N   0  0
    5.5320    1.1580    0.0000 N   0  0
    3.7320    0.1380    0.0000 C   0  0
    3.7320    1.1380    0.0000 C   0  0
    2.8660   -0.3620    0.0000 C   0  0
    2.8660    1.6380    0.0000 C   0  0
    4.6260   -0.3970    0.0000 C   0  0
    2.0000    0.1380    0.0000 C   0  0
    2.0000    1.1380    0.0000 C   0  0
    4.6260    1.6720    0.0000 C   0  0
    5.5320    0.1170    0.0000 C   0  0
  1  5  1  0
  2 10  2  0
  2 11  1  0
  3  4  2  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
  4 10  1  0
  5  8  2  0
  6  9  2  0
  7 11  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04605

> <Synonyms>
5-Aminoisoquinoline

> <Origin>
Drug

> <PreferredName>
5-Aminoisoquinoline

> <Canonical_Smiles>
Nc1cccc2cnccc12

> <MMDid>
38452

> <Molecular_Formula>
C9H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.068748

$$$$

  SciTegic01210911002D

 43 45  0  0  1  0            999 V2000
    9.0740    3.0020    0.0000 S   0  0
    9.7890   -0.3880    0.0000 O   0  0
    8.3300    2.3340    0.0000 O   0  0
    9.8190    3.6700    0.0000 O   0  0
    4.5980    0.3450    0.0000 O   0  0
   13.0350    1.1810    0.0000 O   0  0
   10.8140   -2.8270    0.0000 O   0  0
    9.7420    2.2570    0.0000 N   0  0
   11.0780    0.7690    0.0000 N   0  0
    8.1420   -1.4590    0.0000 N   0  0
   13.3920   -0.5140    0.0000 N   0  0
   12.4600   -3.3650    0.0000 N   0  0
   18.0200   -3.0780    0.0000 N   0  0
   16.7310   -4.2350    0.0000 N   0  0
    9.4320    1.3070    0.0000 C   0  0  2  0  0  0
    8.4530    1.1010    0.0000 C   0  0
    8.1420    0.1500    0.0000 C   0  0
    7.1960   -0.1550    0.0000 C   0  0
   11.7460    0.0240    0.0000 C   0  0  1  0  0  0
   10.0990    0.5630    0.0000 C   0  0
    7.1960   -1.1550    0.0000 C   0  0
   11.4350   -0.9260    0.0000 C   0  0
    8.7260   -0.6550    0.0000 C   0  0
    6.3300    0.3450    0.0000 C   0  0
    8.4060    3.7460    0.0000 C   0  0
   12.7240    0.2310    0.0000 C   0  0
   12.1030   -1.6700    0.0000 C   0  0
    6.3300   -1.6550    0.0000 C   0  0
    5.4640   -0.1550    0.0000 C   0  0
    5.4640   -1.1550    0.0000 C   0  0
    8.7170    4.6960    0.0000 C   0  0
   14.3710   -0.3070    0.0000 C   0  0
   11.7920   -2.6210    0.0000 C   0  0
   15.0380   -1.0520    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    2.8660    0.3450    0.0000 C   0  0
   16.0170   -0.8450    0.0000 C   0  0
   14.7280   -2.0020    0.0000 C   0  0
   16.6850   -1.5900    0.0000 C   0  0
   15.3960   -2.7460    0.0000 C   0  0
   16.3740   -2.5400    0.0000 C   0  0
    2.0000   -0.1550    0.0000 C   0  0
   17.0420   -3.2850    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 25  1  0
  2 20  2  0
  5 29  1  0
  5 35  1  0
  6 26  2  0
  7 33  2  0
 15  8  1  1
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 23  1  0
 11 26  1  0
 11 32  1  0
 12 33  1  0
 13 43  1  0
 14 43  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 21  2  0
 18 24  1  0
 19 22  1  6
 19 26  1  0
 21 28  1  0
 22 27  1  0
 24 29  2  0
 25 31  1  0
 27 33  1  0
 28 30  2  0
 29 30  1  0
 32 34  1  0
 34 37  2  0
 34 38  1  0
 35 36  1  0
 36 42  1  0
 37 39  1  0
 38 40  2  0
 39 41  2  0
 40 41  1  0
 41 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04606

> <Synonyms>
2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)

> <Origin>
Drug

> <PreferredName>
2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)

> <Canonical_Smiles>
CCCOc1ccc2[nH]cc(C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)c2c1

> <MMDid>
38453

> <Molecular_Formula>
C29H39N7O6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.268254

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    4.5980    0.4340    0.0000 Cl  0  0
    2.8660    3.4340    0.0000 Cl  0  0
   11.7260   -2.0310    0.0000 S   0  0
    4.5980    3.4340    0.0000 O   0  0
   10.8600   -2.5310    0.0000 O   0  0
   12.5920   -1.5310    0.0000 O   0  0
    7.1960    1.9340    0.0000 N   0  0
    9.7260    1.4340    0.0000 N   0  0
    8.1420    0.6290    0.0000 N   0  0
   12.2260   -2.8970    0.0000 N   0  0
    7.1960    0.9340    0.0000 C   0  0
    8.7260    1.4340    0.0000 C   0  0
    8.1420    2.2380    0.0000 C   0  0
    5.4640    1.9340    0.0000 C   0  0
    6.3300    2.4340    0.0000 C   0  0
    6.3300    0.4340    0.0000 C   0  0
    5.4640    0.9340    0.0000 C   0  0
   10.2260    0.5680    0.0000 C   0  0
    4.5980    2.4340    0.0000 C   0  0
   11.2260   -1.1640    0.0000 C   0  0
   11.2260    0.5680    0.0000 C   0  0
    9.7260   -0.2980    0.0000 C   0  0
    3.7320    1.9340    0.0000 C   0  0
   11.7260   -0.2980    0.0000 C   0  0
   10.2260   -1.1640    0.0000 C   0  0
    3.7320    0.9340    0.0000 C   0  0
    2.8660    2.4340    0.0000 C   0  0
    2.8660    0.4340    0.0000 C   0  0
    2.0000    1.9340    0.0000 C   0  0
    2.0000    0.9340    0.0000 C   0  0
  1 26  1  0
  2 27  1  0
  3  5  2  0
  3  6  2  0
  3 10  1  0
  3 20  1  0
  4 19  2  0
  7 11  1  0
  7 13  1  0
  7 15  1  0
  8 12  1  0
  8 18  1  0
  9 11  2  0
  9 12  1  0
 11 16  1  0
 12 13  2  0
 14 15  2  0
 14 17  1  0
 14 19  1  0
 16 17  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 20 25  1  0
 21 24  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04607

> <Synonyms>
PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE

> <Origin>
Drug

> <PreferredName>
PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(Nc2cn3cc(ccc3n2)C(=O)c4c(Cl)cccc4Cl)cc1

> <MMDid>
38454

> <Molecular_Formula>
C20H14Cl2N4O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.01636742

$$$$

  SciTegic01210911002D

 25 29  0  0  0  0            999 V2000
    2.8930   -1.1930    0.0000 O   0  0
    2.8930    2.3170    0.0000 O   0  0
    4.4290   -3.9950    0.0000 O   0  0
    6.6190   -0.6050    0.0000 N   0  0
    2.6200    0.5620    0.0000 N   0  0
    5.0160   -0.4380    0.0000 C   0  0
    4.1500    0.0620    0.0000 C   0  0
    5.8820    0.0620    0.0000 C   0  0
    5.2250   -1.4100    0.0000 C   0  0
    4.1500    1.0620    0.0000 C   0  0
    5.0160    1.5620    0.0000 C   0  0
    6.2140   -1.5130    0.0000 C   0  0
    5.8820    1.0620    0.0000 C   0  0
    3.2040   -0.2430    0.0000 C   0  0
    3.2040    1.3670    0.0000 C   0  0
    4.6040   -2.2390    0.0000 C   0  0
    5.0160    2.5620    0.0000 C   0  0
    6.6500   -2.4520    0.0000 C   0  0
    5.0190   -3.1880    0.0000 C   0  0
    6.0490   -3.2950    0.0000 C   0  0
    4.1500    3.0620    0.0000 C   0  0
    5.8820    3.0620    0.0000 C   0  0
    4.1500    4.0620    0.0000 C   0  0
    5.8820    4.0620    0.0000 C   0  0
    5.0160    4.5620    0.0000 C   0  0
  1 14  2  0
  2 15  2  0
  3 19  1  0
  4  8  1  0
  4 12  1  0
  5 14  1  0
  5 15  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 14  1  0
  8 13  1  0
  9 12  2  0
  9 16  1  0
 10 11  1  0
 10 15  1  0
 11 13  2  0
 11 17  1  0
 12 18  1  0
 16 19  2  0
 17 21  2  0
 17 22  1  0
 18 20  2  0
 19 20  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04608

> <Synonyms>
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE

> <Origin>
Drug

> <PreferredName>
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE

> <Canonical_Smiles>
Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1

> <MMDid>
38455

> <Molecular_Formula>
C20H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.084793

$$$$

  SciTegic01210911002D

 43 48  0  0  1  0            999 V2000
   12.5850   -2.7290    0.0000 S   0  0
    5.5420    1.7690    0.0000 O   0  0
    4.3770    0.3090    0.0000 O   0  0
    8.1580   -1.5120    0.0000 O   0  0
    9.9400   -1.3220    0.0000 O   0  0
    7.5990    0.0860    0.0000 N   0  0
    6.4750   -1.3220    0.0000 N   0  0
   10.8060   -2.8220    0.0000 N   0  0
   11.7760   -1.3280    0.0000 N   0  0
    8.8690    1.2640    0.0000 C   0  0
    9.6020    1.9440    0.0000 C   0  0
    8.6460    2.2390    0.0000 C   0  0
    8.5740    0.3090    0.0000 C   0  0
    6.9750    0.8680    0.0000 C   0  0  1  0  0  0
    5.9750    0.8680    0.0000 C   0  0  1  0  0  0
    5.3520    0.0860    0.0000 C   0  0  2  0  0  0
    5.5740   -0.8890    0.0000 C   0  0  1  0  0  0
    7.3760   -0.8890    0.0000 C   0  0
    7.4090    1.7690    0.0000 C   0  0
    4.7930   -1.5120    0.0000 C   0  0
    6.4750   -2.3220    0.0000 C   0  0
    6.8460    2.5950    0.0000 C   0  0
    3.8620   -1.1470    0.0000 C   0  0
    7.3410   -2.8220    0.0000 C   0  0
    5.8490    2.5210    0.0000 C   0  0
    7.2800    3.4960    0.0000 C   0  0
    3.0800   -1.7700    0.0000 C   0  0
    3.7130   -0.1580    0.0000 C   0  0
    8.2080   -2.3220    0.0000 C   0  0
    7.3410   -3.8220    0.0000 C   0  0
    5.2860    3.3470    0.0000 C   0  0
    6.7160    4.3220    0.0000 C   0  0
    5.7190    4.2480    0.0000 C   0  0
    2.1490   -1.4050    0.0000 C   0  0
    2.7820    0.2070    0.0000 C   0  0
    9.0740   -2.8220    0.0000 C   0  0
    8.2080   -4.3220    0.0000 C   0  0
    2.0000   -0.4160    0.0000 C   0  0
    9.0740   -3.8220    0.0000 C   0  0
    9.9400   -2.3220    0.0000 C   0  0
   11.6720   -2.3220    0.0000 C   0  0
   13.2540   -1.9860    0.0000 C   0  0
   12.7540   -1.1200    0.0000 C   0  0
  1 41  1  0
  1 42  1  0
 15  2  1  1
 16  3  1  6
  4 18  2  0
  5 40  2  0
  6 13  1  0
  6 14  1  0
  6 18  1  0
  7 17  1  0
  7 18  1  0
  7 21  1  0
  8 40  1  0
  8 41  1  0
  9 41  2  0
  9 43  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 12  1  0
 14 15  1  0
 14 19  1  1
 15 16  1  0
 16 17  1  0
 17 20  1  6
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 25 31  1  0
 26 32  2  0
 27 34  1  0
 28 35  2  0
 29 36  1  0
 30 37  2  0
 31 33  2  0
 32 33  1  0
 34 38  2  0
 35 38  1  0
 36 39  2  0
 36 40  1  0
 37 39  1  0
 42 43  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04609

> <Synonyms>
INHIBITOR Q8467 OF DUPONT MERCK

> <Origin>
Drug

> <PreferredName>
INHIBITOR Q8467 OF DUPONT MERCK

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4nccs4)C(=O)N(CC5CC5)[C@@H]1Cc6ccccc6

> <MMDid>
38456

> <Molecular_Formula>
C34H36N4O4S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.245727

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    5.6340    1.9610    0.0000 O   0  0
    9.1140    1.9960    0.0000 O   0  0
    7.3660   -1.0390    0.0000 N   0  0
    7.3660    0.9610    0.0000 N   0  0
    9.1260   -1.0740    0.0000 N   0  0
   10.0320    0.4820    0.0000 N   0  0
   10.8960   -1.0630    0.0000 N   0  0
    6.5000   -0.5390    0.0000 C   0  0  1  0  0  0
    5.5000   -0.5390    0.0000 C   0  0
    6.5000    0.4610    0.0000 C   0  0
    6.0000   -1.4050    0.0000 C   0  0
    5.0000   -1.4050    0.0000 C   0  0
    8.2320   -0.5390    0.0000 C   0  0
    5.6340    0.9610    0.0000 C   0  0
    8.2320    0.4610    0.0000 C   0  0
    4.0000   -1.4050    0.0000 C   0  0
    9.1260    0.9960    0.0000 C   0  0
    3.5000   -2.2710    0.0000 C   0  0
    3.5000   -0.5390    0.0000 C   0  0
   10.0320   -0.5600    0.0000 C   0  0
    2.5000   -2.2710    0.0000 C   0  0
    2.5000   -0.5390    0.0000 C   0  0
    2.0000   -1.4050    0.0000 C   0  0
  1 14  1  0
  2 17  2  0
  3  8  1  0
  3 13  1  0
  4 10  2  0
  4 15  1  0
  5 13  1  0
  5 20  1  0
  6 17  1  0
  6 20  2  0
  7 20  1  0
  8  9  1  1
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 14  1  0
 12 16  1  0
 13 15  2  0
 15 17  1  0
 16 18  2  0
 16 19  1  0
 18 21  1  0
 19 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04610

> <Synonyms>
7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

> <Origin>
Drug

> <PreferredName>
7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

> <Canonical_Smiles>
C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)N=C(N)N3

> <MMDid>
38457

> <Molecular_Formula>
C16H19N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.153875

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
    2.1810   -2.0710    0.0000 O   0  0
    5.2370    0.9760    0.0000 O   0  0
    2.4030    1.7770    0.0000 O   0  0
    7.2580   -2.0090    0.0000 O   0  0
    4.0780   -0.3110    0.0000 N   0  0
    4.1350    1.7770    0.0000 N   0  0
    6.7230   -0.3620    0.0000 N   0  0
    9.1600   -1.3910    0.0000 N   0  0
    3.2690    0.2770    0.0000 C   0  0  1  0  0  0
    2.4600   -0.3110    0.0000 C   0  0
    2.7690   -1.2620    0.0000 C   0  0  1  0  0  0
    3.7690   -1.2620    0.0000 C   0  0
    5.7720   -0.6710    0.0000 C   0  0  1  0  0  0
    5.5640   -1.6490    0.0000 C   0  0
    5.0290   -0.0020    0.0000 C   0  0
    3.2690    1.2770    0.0000 C   0  0
    4.1350    2.7770    0.0000 C   0  0  2  0  0  0
    3.2690    3.2770    0.0000 C   0  0
    5.0010    3.2770    0.0000 C   0  0
    5.3560   -2.6270    0.0000 C   0  0
    6.5420   -1.8570    0.0000 C   0  0
    4.5860   -1.4410    0.0000 C   0  0
    3.2690    4.2770    0.0000 C   0  0
    4.1350    4.7770    0.0000 C   0  0
    5.0010    4.2770    0.0000 C   0  0
    2.5880   -2.9840    0.0000 C   0  0
    7.4660   -1.0310    0.0000 C   0  0
    5.8950    2.7420    0.0000 C   0  0
    5.8950    4.8120    0.0000 C   0  0
    8.4170   -0.7220    0.0000 C   0  0  2  0  0  0
    6.8010    3.2560    0.0000 C   0  0
    6.8010    4.2980    0.0000 C   0  0
    3.5820   -3.0890    0.0000 C   0  0
    2.0000   -3.7940    0.0000 C   0  0
    8.6250    0.2560    0.0000 C   0  0
    3.9890   -4.0030    0.0000 C   0  0
    2.4070   -4.7070    0.0000 C   0  0
    3.4010   -4.8120    0.0000 C   0  0
   10.1120   -1.0820    0.0000 C   0  0
 11  1  1  1
  1 26  1  0
  2 15  2  0
  3 16  2  0
  4 27  2  0
  5  9  1  0
  5 12  1  0
  5 15  1  0
  6 16  1  0
 17  6  1  6
 13  7  1  1
  7 27  1  0
  8 30  1  0
  8 39  1  0
  9 10  1  0
  9 16  1  1
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 14 20  1  0
 14 21  1  0
 14 22  1  0
 17 18  1  0
 17 19  1  0
 18 23  1  0
 19 25  2  0
 19 28  1  0
 23 24  1  0
 24 25  1  0
 25 29  1  0
 26 33  2  0
 26 34  1  0
 27 30  1  0
 28 31  2  0
 29 32  2  0
 30 35  1  6
 31 32  1  0
 33 36  1  0
 34 37  2  0
 36 38  2  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04612

> <Synonyms>
N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

> <Origin>
Drug

> <PreferredName>
N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

> <Canonical_Smiles>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C

> <MMDid>
38458

> <Molecular_Formula>
C31H42N4O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.320606

$$$$

  SciTegic01210911002D

 45 46  0  0  1  0            999 V2000
    7.2830   -6.5050    0.0000 O   0  0
    8.1930   -3.7320    0.0000 O   0  0
    9.5490   -0.3910    0.0000 O   0  0
    7.3350    2.4540    0.0000 O   0  0
    3.4010   -1.4860    0.0000 O   0  0
    3.2200   -3.2090    0.0000 O   0  0
   10.0930    4.7770    0.0000 O   0  0
    8.5220    7.4040    0.0000 O   0  0
    5.5230   -6.7840    0.0000 N   0  0
    6.7920   -2.7140    0.0000 N   0  0
    7.9670   -1.0960    0.0000 N   0  0
    8.7360    1.4360    0.0000 N   0  0
    8.5100    4.0720    0.0000 N   0  0
    6.0230   -5.2450    0.0000 C   0  0  2  0  0  0
    6.6100   -4.4360    0.0000 C   0  0
    5.0230   -5.2450    0.0000 C   0  0
    6.2040   -3.5220    0.0000 C   0  0  1  0  0  0
    4.7140   -6.1960    0.0000 C   0  0
    6.3320   -6.1960    0.0000 C   0  0
    8.3740   -2.0090    0.0000 C   0  0  1  0  0  0
    9.3680   -2.1140    0.0000 C   0  0
    8.1480    0.6270    0.0000 C   0  0  1  0  0  0
    7.7860   -2.8180    0.0000 C   0  0
    9.7750   -3.0270    0.0000 C   0  0
    7.1540    0.7320    0.0000 C   0  0
    5.2090   -3.4180    0.0000 C   0  0
    8.5550   -0.2860    0.0000 C   0  0
    8.9170    3.1590    0.0000 C   0  0  1  0  0  0
    9.1870   -3.8360    0.0000 C   0  0
   10.7700   -3.1320    0.0000 C   0  0
    9.9120    3.0540    0.0000 C   0  0
    8.3290    2.3500    0.0000 C   0  0
    6.5660   -0.0770    0.0000 C   0  0
    6.7470    1.6450    0.0000 C   0  0
    4.8020   -2.5040    0.0000 C   0  0
   10.3180    2.1410    0.0000 C   0  0
   10.4990    3.8630    0.0000 C   0  0
    3.8080   -2.4000    0.0000 C   0  0
    9.0980    4.8810    0.0000 C   0  0
    8.6910    5.7950    0.0000 C   0  0
    7.7130    6.0030    0.0000 C   0  0
    9.1910    6.6610    0.0000 C   0  0
    2.4070   -1.3820    0.0000 C   0  0
    7.6090    6.9970    0.0000 C   0  0
    2.0000   -0.4680    0.0000 C   0  0
  1 19  2  0
  2 23  2  0
  3 27  2  0
  4 32  2  0
  5 38  1  0
  5 43  1  0
  6 38  2  0
  7 39  2  0
  8 42  1  0
  8 44  1  0
  9 18  1  0
  9 19  1  0
 10 17  1  0
 10 23  1  0
 20 11  1  1
 11 27  1  0
 22 12  1  6
 12 32  1  0
 28 13  1  1
 13 39  1  0
 14 15  1  1
 14 16  1  0
 14 19  1  0
 15 17  1  0
 16 18  1  0
 17 26  1  1
 20 21  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 22 27  1  0
 24 29  1  0
 24 30  1  0
 25 33  1  0
 25 34  1  0
 26 35  2  0
 28 31  1  0
 28 32  1  0
 31 36  1  0
 31 37  1  0
 35 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 44  2  0
 43 45  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04613

> <Synonyms>
(E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER

> <Origin>
Drug

> <PreferredName>
(E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER

> <Canonical_Smiles>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cocc2)C(C)C)C(C)C

> <MMDid>
38459

> <Molecular_Formula>
C32H49N5O8

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
631.358115

$$$$

  SciTegic01210911002D

 37 41  0  0  1  0            999 V2000
   13.3780    6.6940    0.0000 O   0  0
    9.8620    3.7000    0.0000 N   0  0
   11.6460    6.7140    0.0000 N   0  0
    4.6660   -4.3000    0.0000 N   0  0
    4.6660   -7.3000    0.0000 N   0  0
    9.8620    4.7000    0.0000 C   0  0  2  0  0  0
    8.9620    5.2250    0.0000 C   0  0
    8.9740    6.2660    0.0000 C   0  0
   10.7620    5.2250    0.0000 C   0  0
    9.8860    6.7690    0.0000 C   0  0
   10.7740    6.2240    0.0000 C   0  0
    8.9960    3.2000    0.0000 C   0  0
    8.9960    2.2000    0.0000 C   0  0
    3.8000   -5.8000    0.0000 C   0  0
    8.1300    1.7000    0.0000 C   0  0
    2.9060   -5.2650    0.0000 C   0  0
    2.0000   -5.7790    0.0000 C   0  0
    2.0000   -6.8210    0.0000 C   0  0
    8.1300    0.7000    0.0000 C   0  0
    2.9060   -7.3340    0.0000 C   0  0
    3.8000   -6.8000    0.0000 C   0  0
    7.2640    0.2000    0.0000 C   0  0
   11.6220    4.7150    0.0000 C   0  0
    7.2640   -0.8000    0.0000 C   0  0
    4.6660   -5.3000    0.0000 C   0  0
    6.3980   -1.3000    0.0000 C   0  0
    6.3980   -2.3000    0.0000 C   0  0
    5.5320   -2.8000    0.0000 C   0  0
    5.5320   -3.8000    0.0000 C   0  0
    5.5320   -5.8000    0.0000 C   0  0
   12.4940    5.2040    0.0000 C   0  0
   12.5060    6.2040    0.0000 C   0  0
    5.5320   -6.8000    0.0000 C   0  0
    6.4260   -5.2650    0.0000 C   0  0
    6.4260   -7.3340    0.0000 C   0  0
    7.3320   -5.7790    0.0000 C   0  0
    7.3320   -6.8210    0.0000 C   0  0
  1 32  2  0
  6  2  1  6
  2 12  1  0
  3 11  1  0
  3 32  1  0
  4 25  1  0
  4 29  1  0
  5 21  2  0
  5 33  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 10  1  0
  9 11  2  0
  9 23  1  0
 10 11  1  0
 12 13  1  0
 13 15  1  0
 14 16  1  0
 14 21  1  0
 14 25  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 22 24  1  0
 23 31  2  0
 24 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 33  2  0
 30 34  1  0
 31 32  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04614

> <Synonyms>
(R)-tacrine(10)-hupyridone

> <Origin>
Drug

> <PreferredName>
(R)-tacrine(10)-hupyridone

> <Canonical_Smiles>
O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35

> <MMDid>
38460

> <Molecular_Formula>
C32H44N4O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.351511

$$$$

  SciTegic01210911002D

 37 41  0  0  1  0            999 V2000
   13.3780    6.6940    0.0000 O   0  0
    9.8620    3.7000    0.0000 N   0  0
   11.6460    6.7140    0.0000 N   0  0
    4.6660   -4.3000    0.0000 N   0  0
    4.6660   -7.3000    0.0000 N   0  0
    9.8620    4.7000    0.0000 C   0  0  1  0  0  0
    8.9620    5.2250    0.0000 C   0  0
    8.9740    6.2660    0.0000 C   0  0
   10.7620    5.2250    0.0000 C   0  0
    9.8860    6.7690    0.0000 C   0  0
   10.7740    6.2240    0.0000 C   0  0
    8.9960    3.2000    0.0000 C   0  0
    8.9960    2.2000    0.0000 C   0  0
    3.8000   -5.8000    0.0000 C   0  0
    8.1300    1.7000    0.0000 C   0  0
    2.9060   -5.2650    0.0000 C   0  0
    2.0000   -5.7790    0.0000 C   0  0
    2.0000   -6.8210    0.0000 C   0  0
    8.1300    0.7000    0.0000 C   0  0
    2.9060   -7.3340    0.0000 C   0  0
    3.8000   -6.8000    0.0000 C   0  0
    7.2640    0.2000    0.0000 C   0  0
   11.6220    4.7150    0.0000 C   0  0
    7.2640   -0.8000    0.0000 C   0  0
    4.6660   -5.3000    0.0000 C   0  0
    6.3980   -1.3000    0.0000 C   0  0
    6.3980   -2.3000    0.0000 C   0  0
    5.5320   -2.8000    0.0000 C   0  0
    5.5320   -3.8000    0.0000 C   0  0
    5.5320   -5.8000    0.0000 C   0  0
   12.4940    5.2040    0.0000 C   0  0
   12.5060    6.2040    0.0000 C   0  0
    5.5320   -6.8000    0.0000 C   0  0
    6.4260   -5.2650    0.0000 C   0  0
    6.4260   -7.3340    0.0000 C   0  0
    7.3320   -5.7790    0.0000 C   0  0
    7.3320   -6.8210    0.0000 C   0  0
  1 32  2  0
  6  2  1  1
  2 12  1  0
  3 11  1  0
  3 32  1  0
  4 25  1  0
  4 29  1  0
  5 21  2  0
  5 33  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 10  1  0
  9 11  2  0
  9 23  1  0
 10 11  1  0
 12 13  1  0
 13 15  1  0
 14 16  1  0
 14 21  1  0
 14 25  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 19 22  1  0
 20 21  1  0
 22 24  1  0
 23 31  2  0
 24 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 33  2  0
 30 34  1  0
 31 32  1  0
 33 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04615

> <Synonyms>
(S)-tacrine(10)-hupyridone

> <Origin>
Drug

> <PreferredName>
(S)-tacrine(10)-hupyridone

> <Canonical_Smiles>
O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35

> <MMDid>
38461

> <Molecular_Formula>
C32H44N4O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.351511

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    4.6660   -3.2500    0.0000 N   0  0
    4.6660   -6.2500    0.0000 N   0  0
    8.9960    3.2500    0.0000 N   0  0
    8.9960    6.2500    0.0000 N   0  0
    3.8000   -4.7500    0.0000 C   0  0
    2.9060   -4.2150    0.0000 C   0  0
    2.0000   -4.7290    0.0000 C   0  0
    2.0000   -5.7710    0.0000 C   0  0
    2.9060   -6.2850    0.0000 C   0  0
    3.8000   -5.7500    0.0000 C   0  0
    4.6660   -4.2500    0.0000 C   0  0
    5.5320   -4.7500    0.0000 C   0  0
    5.5320   -1.7500    0.0000 C   0  0
    5.5320   -2.7500    0.0000 C   0  0
    6.3980   -1.2500    0.0000 C   0  0
    6.3980   -0.2500    0.0000 C   0  0
    7.2640    0.2500    0.0000 C   0  0
    5.5320   -5.7500    0.0000 C   0  0
    7.2640    1.2500    0.0000 C   0  0
    8.1300    1.7500    0.0000 C   0  0
    6.4260   -4.2150    0.0000 C   0  0
    6.4260   -6.2850    0.0000 C   0  0
    8.1300    2.7500    0.0000 C   0  0
    7.3320   -4.7290    0.0000 C   0  0
    7.3320   -5.7710    0.0000 C   0  0
    8.9960    4.2500    0.0000 C   0  0
    9.8620    4.7500    0.0000 C   0  0
    8.1300    4.7500    0.0000 C   0  0
    9.8620    5.7500    0.0000 C   0  0
   10.7560    4.2150    0.0000 C   0  0
    8.1300    5.7500    0.0000 C   0  0
   10.7560    6.2850    0.0000 C   0  0
   11.6620    4.7290    0.0000 C   0  0
   11.6620    5.7710    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
  2 10  2  0
  2 18  1  0
  3 23  1  0
  3 26  1  0
  4 29  1  0
  4 31  2  0
  5  6  1  0
  5 10  1  0
  5 11  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 18  2  0
 12 21  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 18 22  1  0
 19 20  1  0
 20 23  1  0
 21 24  2  0
 22 25  2  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
 27 29  2  0
 27 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  2  0
 32 34  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04616

> <Synonyms>
TACRINE(8)-4-AMINOQUINOLINE

> <Origin>
Drug

> <PreferredName>
TACRINE(8)-4-AMINOQUINOLINE

> <Canonical_Smiles>
C(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4ccnc5ccccc45

> <MMDid>
38462

> <Molecular_Formula>
C30H36N4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.293996

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    4.6660   -4.7080    0.0000 N   0  3
    4.6660   -1.7080    0.0000 N   0  0
    8.9960    4.7920    0.0000 N   0  3
    3.8000   -3.2080    0.0000 C   0  0
    2.9060   -2.6740    0.0000 C   0  0
    3.8000   -4.2080    0.0000 C   0  0
    2.0000   -3.1880    0.0000 C   0  0
    2.9060   -4.7430    0.0000 C   0  0
    2.0000   -4.2290    0.0000 C   0  0
    4.6660   -2.7080    0.0000 C   0  0
    5.5320   -3.2080    0.0000 C   0  0
    5.5320   -4.2080    0.0000 C   0  0
    5.5320   -1.2080    0.0000 C   0  0
    5.5320   -0.2080    0.0000 C   0  0
    6.3980    0.2920    0.0000 C   0  0
    6.3980    1.2920    0.0000 C   0  0
    7.2640    1.7920    0.0000 C   0  0
    7.2640    2.7920    0.0000 C   0  0
    6.4260   -2.6740    0.0000 C   0  0
    6.4260   -4.7430    0.0000 C   0  0
    8.1300    3.2920    0.0000 C   0  0
    7.3320   -3.1880    0.0000 C   0  0
    7.3320   -4.2290    0.0000 C   0  0
    8.1300    4.2920    0.0000 C   0  0
  1  6  2  0
  1 12  1  0
  2 10  1  0
  2 13  1  0
  3 24  1  0
  4  5  1  0
  4  6  1  0
  4 10  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 21 24  1  0
 22 23  1  0
M  CHG  2   1   1   3   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04617

> <Synonyms>
(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

> <Origin>
Drug

> <PreferredName>
(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

> <Canonical_Smiles>
[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13

> <MMDid>
38463

> <Molecular_Formula>
C21H33N3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
327.268545

$$$$

  SciTegic01210911002D

 66 71  0  0  1  0            999 V2000
   12.0630    2.5000    0.0000 O   0  0
   12.9290    4.0000    0.0000 O   0  0
    9.4650   -2.0000    0.0000 O   0  0
   14.6610    2.0000    0.0000 O   0  0
    7.7330   -2.0000    0.0000 O   0  0
    9.4650    4.0000    0.0000 O   0  0
   16.3930    2.0000    0.0000 O   0  0
   11.1970    5.0000    0.0000 O   0  0
    6.0010   -4.0000    0.0000 O   0  0
    7.7330    1.0000    0.0000 O   0  0
    7.7330   -1.0000    0.0000 O   0  0
   14.6610    5.0000    0.0000 O   0  0
   16.3930    4.0000    0.0000 O   0  0
    5.1350   -2.5000    0.0000 O   0  0
    7.7330   -5.0000    0.0000 O   0  0
    9.4650   -4.0000    0.0000 O   0  0
   17.2590   -0.5000    0.0000 O   0  0
   12.9290    1.0000    0.0000 O   0  0
   14.6610    1.0000    0.0000 O   0  0
   12.0630   -0.5000    0.0000 O   0  0
    4.2690   -5.0000    0.0000 O   0  0
   14.6610   -1.0000    0.0000 O   0  0
    6.0010   -1.0000    0.0000 O   0  0
    2.5370   -4.0000    0.0000 O   0  0
    2.5370   -2.0000    0.0000 O   0  0
   16.3930   -2.0000    0.0000 O   0  0
   18.9910    0.5000    0.0000 O   0  0
    3.4030   -0.5000    0.0000 O   0  0
    9.4650    2.0000    0.0000 N   0  0
   10.3310    2.5000    0.0000 C   0  0  1  0  0  0
   10.3310    3.5000    0.0000 C   0  0  1  0  0  0
    9.4650    1.0000    0.0000 C   0  0  2  0  0  0
   11.1970    2.0000    0.0000 C   0  0  1  0  0  0
   11.1970    4.0000    0.0000 C   0  0  2  0  0  0
   12.0630    3.5000    0.0000 C   0  0  2  0  0  0
    8.5990    0.5000    0.0000 C   0  0  1  0  0  0
    8.5990   -0.5000    0.0000 C   0  0  2  0  0  0
   13.7950    3.5000    0.0000 C   0  0  1  0  0  0
    9.4650   -1.0000    0.0000 C   0  0  1  0  0  0
   14.6610    4.0000    0.0000 C   0  0  1  0  0  0
   13.7950    2.5000    0.0000 C   0  0  1  0  0  0
   10.3310    0.5000    0.0000 C   0  0
   10.3310   -0.5000    0.0000 C   0  0
   15.5270    3.5000    0.0000 C   0  0  2  0  0  0
    8.5990   -2.5000    0.0000 C   0  0  1  0  0  0
    6.8670   -3.5000    0.0000 C   0  0  1  0  0  0
   15.5270    2.5000    0.0000 C   0  0  2  0  0  0
    8.5990   -3.5000    0.0000 C   0  0  1  0  0  0
    7.7330   -4.0000    0.0000 C   0  0  1  0  0  0
    6.8670   -2.5000    0.0000 C   0  0  1  0  0  0
   11.1970    1.0000    0.0000 C   0  0
   16.3930    1.0000    0.0000 C   0  0  1  0  0  0
   12.9290    2.0000    0.0000 C   0  0
   15.5270    0.5000    0.0000 C   0  0  1  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  1  0  0  0
   11.1970   -1.0000    0.0000 C   0  0
   17.2590    0.5000    0.0000 C   0  0  1  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  1  0  0  0
   15.5270   -0.5000    0.0000 C   0  0  2  0  0  0
    6.0010   -2.0000    0.0000 C   0  0
    3.4030   -3.5000    0.0000 C   0  0  2  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  1  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  1  0  0  0
   16.3930   -1.0000    0.0000 C   0  0  2  0  0  0
   18.1250    1.0000    0.0000 C   0  0
    4.2690   -1.0000    0.0000 C   0  0
  1 33  1  0
  1 35  1  0
 35  2  1  1
 38  2  1  1
 39  3  1  1
 45  3  1  6
  4 41  1  0
  4 47  1  0
  5 45  1  0
  5 50  1  0
 31  6  1  6
 47  7  1  1
 52  7  1  6
 34  8  1  1
 46  9  1  6
 55  9  1  6
 36 10  1  1
 37 11  1  6
 40 12  1  6
 44 13  1  1
 14 55  1  0
 14 63  1  0
 49 15  1  1
 48 16  1  6
 17 57  1  0
 17 64  1  0
 18 53  1  0
 54 19  1  1
 20 56  1  0
 58 21  1  6
 59 22  1  6
 23 60  1  0
 61 24  1  1
 62 25  1  6
 64 26  1  6
 27 65  1  0
 28 66  1  0
 30 29  1  1
 32 29  1  1
 30 31  1  0
 30 33  1  0
 31 34  1  0
 32 36  1  0
 32 42  1  0
 33 51  1  6
 34 35  1  0
 36 37  1  0
 37 39  1  0
 38 40  1  0
 38 41  1  0
 39 43  1  0
 40 44  1  0
 41 53  1  6
 42 43  2  0
 43 56  1  0
 44 47  1  0
 45 48  1  0
 46 49  1  0
 46 50  1  0
 48 49  1  0
 50 60  1  1
 52 54  1  0
 52 57  1  0
 54 59  1  0
 55 58  1  0
 57 65  1  1
 58 61  1  0
 59 64  1  0
 61 62  1  0
 62 63  1  0
 63 66  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04618

> <Synonyms>
4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE

> <Origin>
Drug

> <PreferredName>
4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE

> <Canonical_Smiles>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H]
(O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O

> <MMDid>
38464

> <Molecular_Formula>
C37H63NO28

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
969.353669

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    6.7980    1.4530    0.0000 O   0  0
    6.2630   -0.1940    0.0000 N   0  0
    2.8090   -0.8330    0.0000 N   0  0
    2.3090    0.7060    0.0000 N   0  0
    4.5690   -0.5540    0.0000 C   0  0
    5.3120    0.1150    0.0000 C   0  0
    3.6180   -0.2450    0.0000 C   0  0
    3.3090    0.7060    0.0000 C   0  0
    7.0060    0.4750    0.0000 C   0  0
    2.0000   -0.2450    0.0000 C   0  0
    7.9580    0.1660    0.0000 C   0  0
  1  9  2  0
  2  6  1  0
  2  9  1  0
  3  7  1  0
  3 10  1  0
  4  8  1  0
  4 10  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  9 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04622

> <Synonyms>
N-ACETYLHISTAMINE

> <Origin>
Drug

> <PreferredName>
N-ACETYLHISTAMINE

> <Canonical_Smiles>
CC(=O)NCCc1cnc[nH]1

> <MMDid>
38465

> <Molecular_Formula>
C7H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.090212

$$$$

  SciTegic01210911002D

 46 51  0  0  1  0            999 V2000
    6.1390   -5.1620    0.0000 O   0  0
    7.2030   -3.6240    0.0000 O   0  0
    6.1110   -0.0370    0.0000 O   0  0
    6.4190   -6.9160    0.0000 O   0  0
    6.5820    3.1630    0.0000 O   0  0
    5.5640    1.7620    0.0000 O   0  0
    5.0680    5.3340    0.0000 O   0  0
    6.1150   -1.2760    0.0000 N   0  0
    4.8370   -6.1080    0.0000 N   0  0
    7.2860    1.5810    0.0000 N   0  0
    5.0270   -3.6240    0.0000 C   0  0  1  0  0  0
    5.3360   -4.5750    0.0000 C   0  0  1  0  0  0
    4.5270   -5.1630    0.0000 C   0  0  1  0  0  0
    6.9240   -1.8640    0.0000 C   0  0  2  0  0  0
    5.6150   -2.8150    0.0000 C   0  0
    4.0270   -3.6240    0.0000 C   0  0
    3.7180   -4.5750    0.0000 C   0  0
    6.6150   -2.8150    0.0000 C   0  0
    7.5120   -1.0550    0.0000 C   0  0
    7.8750   -2.1730    0.0000 C   0  0
    5.3060   -1.8640    0.0000 C   0  0
    7.1050   -0.1420    0.0000 C   0  0  1  0  0  0
    3.3420   -2.8390    0.0000 C   0  0
    5.8310   -6.1070    0.0000 C   0  0
    2.7030   -4.8070    0.0000 C   0  0
    7.6930    0.6680    0.0000 C   0  0  2  0  0  0
    8.6180   -1.5040    0.0000 C   0  0
    2.3220   -3.0480    0.0000 C   0  0
    2.0000   -4.0390    0.0000 C   0  0
    8.6880    0.5630    0.0000 C   0  0
    8.4100   -0.5260    0.0000 C   0  0
    9.5690   -1.8130    0.0000 C   0  0
    9.2750    1.3720    0.0000 C   0  0
    9.1540    0.1430    0.0000 C   0  0
   10.3130   -1.1440    0.0000 C   0  0
    6.4770    2.1690    0.0000 C   0  0
   10.1050   -0.1660    0.0000 C   0  0
    8.8690    2.2860    0.0000 C   0  0
   10.2700    1.2680    0.0000 C   0  0
    9.4560    3.0950    0.0000 C   0  0
   10.8580    2.0760    0.0000 C   0  0
   10.4510    2.9900    0.0000 C   0  0
    5.7730    3.7510    0.0000 C   0  0
    5.8770    4.7460    0.0000 C   0  0
    5.1730    6.3280    0.0000 C   0  0
    4.3640    6.9160    0.0000 C   0  0
 12  1  1  6
  1 24  1  0
  2 18  2  0
 22  3  1  6
  4 24  2  0
  5 36  1  0
  5 43  1  0
  6 36  2  0
  7 44  1  0
  7 45  1  0
  8 14  1  0
  8 21  1  0
 13  9  1  6
  9 24  1  0
 10 26  1  0
 10 36  1  0
 11 12  1  0
 11 15  1  0
 11 16  1  6
 12 13  1  0
 13 17  1  0
 14 18  1  0
 14 19  1  1
 14 20  1  6
 15 18  1  0
 15 21  2  0
 16 17  2  0
 16 23  1  0
 17 25  1  0
 19 22  1  0
 20 27  1  0
 22 26  1  0
 23 28  2  0
 25 29  2  0
 26 30  1  1
 27 31  2  0
 27 32  1  0
 28 29  1  0
 30 33  1  0
 31 34  1  0
 32 35  2  0
 33 38  2  0
 33 39  1  0
 34 37  2  0
 35 37  1  0
 38 40  1  0
 39 41  2  0
 40 42  2  0
 41 42  1  0
 43 44  1  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04623

> <Synonyms>
2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

> <Origin>
Drug

> <PreferredName>
2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

> <Canonical_Smiles>
CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]2(Cc3ccccc3)NC=C([C@@H]4[C@@H]5OC(=O)N[C@@H]5c6ccccc46)C2=O

> <MMDid>
38466

> <Molecular_Formula>
C36H39N3O7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.278802

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
    8.1920    2.6120    0.0000 O   0  0
    9.9240    2.6190    0.0000 O   0  0
    6.4140    2.6230    0.0000 O   0  0
    4.6660    2.5880    0.0000 O   0  0
    4.6660   -1.4120    0.0000 O   0  0
    9.0560   -1.9390    0.0000 O   0  0
    2.9180    2.6230    0.0000 O   0  0
    7.3240   -1.9320    0.0000 O   0  0
    8.1960    1.6120    0.0000 C   0  0  1  0  0  0
    7.3320    1.1090    0.0000 C   0  0
    9.0640    1.1160    0.0000 C   0  0
    9.9280    1.6190    0.0000 C   0  0
    7.3320    0.0680    0.0000 C   0  0
    5.5320    1.0880    0.0000 C   0  0
    6.4260    1.6230    0.0000 C   0  0
    5.5320    0.0880    0.0000 C   0  0
    6.4260   -0.4460    0.0000 C   0  0
   10.7960    1.1220    0.0000 C   0  0
    8.1960   -0.4360    0.0000 C   0  0
    4.6660    1.5880    0.0000 C   0  0
    4.6660   -0.4120    0.0000 C   0  0
    3.8000    1.0880    0.0000 C   0  0
    3.8000    0.0880    0.0000 C   0  0
   11.6600    1.6260    0.0000 C   0  0
    2.9060    1.6230    0.0000 C   0  0
    2.9060   -0.4460    0.0000 C   0  0
    8.1920   -1.4360    0.0000 C   0  0
    2.0000    1.1090    0.0000 C   0  0
    2.0000    0.0680    0.0000 C   0  0
    9.0520   -2.9390    0.0000 C   0  0
  9  1  1  6
  2 12  1  0
  3 15  1  0
  4 20  2  0
  5 21  2  0
  6 27  1  0
  6 30  1  0
  7 25  1  0
  8 27  2  0
  9 10  1  0
  9 11  1  0
 10 13  1  0
 10 15  2  0
 11 12  1  0
 12 18  1  0
 13 17  2  0
 13 19  1  0
 14 15  1  0
 14 16  2  0
 14 20  1  0
 16 17  1  0
 16 21  1  0
 18 24  1  0
 19 27  1  0
 20 22  1  0
 21 23  1  0
 22 23  2  0
 22 25  1  0
 23 26  1  0
 25 28  2  0
 26 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04624

> <Synonyms>
DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)

> <Origin>
Drug

> <PreferredName>
DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)

> <Canonical_Smiles>
CCC(O)C[C@@H](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC

> <MMDid>
38467

> <Molecular_Formula>
C22H22O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.13147

$$$$

  SciTegic01210911002D

 37 40  0  0  1  0            999 V2000
    7.7610   -1.0220    0.0000 O   0  0
    6.0010    1.0130    0.0000 O   0  0
    9.5310   -1.0110    0.0000 O   0  0
    4.2690    1.0130    0.0000 O   0  0
    6.0010   -1.9870    0.0000 O   0  0
    5.1350    2.5130    0.0000 O   0  0
    7.7950   -2.0040    0.0000 O   0  0
    7.7880   -4.0040    0.0000 O   0  0
    2.5370    2.0130    0.0000 O   0  0
    2.5370    4.0130    0.0000 O   0  0
    6.8670    3.5130    0.0000 O   0  0
    4.2690   -0.9870    0.0000 N   0  0
    9.5310    1.0370    0.0000 N   0  0
   11.2590   -2.0180    0.0000 N   0  0
    9.5160   -5.0110    0.0000 N   0  0
    4.2690    5.0130    0.0000 N   0  0
    6.8670   -0.4870    0.0000 C   0  0  1  0  0  0
    6.8670    0.5130    0.0000 C   0  0  2  0  0  0
    6.0010   -0.9870    0.0000 C   0  0  1  0  0  0
    7.7610    1.0480    0.0000 C   0  0
    5.1350   -0.4870    0.0000 C   0  0  1  0  0  0
    8.6670    0.5340    0.0000 C   0  0  2  0  0  0
    8.6670   -0.5080    0.0000 C   0  0  2  0  0  0
    5.1350    0.5130    0.0000 C   0  0  2  0  0  0
    9.5270   -2.0110    0.0000 C   0  0  2  0  0  0
   10.3910   -2.5140    0.0000 C   0  0  2  0  0  0
    8.6590   -2.5080    0.0000 C   0  0  1  0  0  0
    8.6560   -3.5080    0.0000 C   0  0  2  0  0  0
   10.3880   -3.5140    0.0000 C   0  0
    9.5200   -4.0110    0.0000 C   0  0  1  0  0  0
    4.2690    2.0130    0.0000 C   0  0  1  0  0  0
    3.4030    2.5130    0.0000 C   0  0  1  0  0  0
    3.4030    3.5130    0.0000 C   0  0  2  0  0  0
    4.2690    4.0130    0.0000 C   0  0  1  0  0  0
    5.1350    3.5130    0.0000 C   0  0  1  0  0  0
    4.2690   -1.9870    0.0000 C   0  0
    6.0010    4.0130    0.0000 C   0  0
 17  1  1  6
  1 23  1  0
  2 18  1  0
  2 24  1  0
 23  3  1  1
 25  3  1  6
 24  4  1  1
 31  4  1  6
 19  5  1  6
  6 31  1  0
  6 35  1  0
 27  7  1  1
 28  8  1  6
 32  9  1  6
 33 10  1  1
 11 37  1  0
 21 12  1  6
 12 36  1  0
 22 13  1  1
 26 14  1  1
 30 15  1  1
 34 16  1  6
 17 18  1  0
 17 19  1  0
 18 20  1  1
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 25 26  1  0
 25 27  1  0
 26 29  1  0
 27 28  1  0
 28 30  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04626

> <Synonyms>
Apramycin

> <Origin>
Drug

> <PreferredName>
Apramycin

> <Canonical_Smiles>
CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O

> <MMDid>
38468

> <Molecular_Formula>
C21H41N5O11

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.28026

$$$$

  SciTegic01210911002D

 16 18  0  0  1  0            999 V2000
    5.1810   -0.7910    0.0000 O   0  0
    5.3720    1.6920    0.0000 O   0  0
    7.4350    0.4620    0.0000 O   0  0
    6.3560   -2.5130    0.0000 O   0  0
    2.0000    3.0140    0.0000 O   0  0
    4.0630    0.7410    0.0000 N   0  0
    3.6870    2.4770    0.0000 N   0  0
    5.6810    0.7410    0.0000 C   0  0  2  0  0  0
    4.8720    0.1540    0.0000 C   0  0  1  0  0  0
    6.4840    0.1550    0.0000 C   0  0  1  0  0  0
    6.1760   -0.7900    0.0000 C   0  0  1  0  0  0
    4.3720    1.6920    0.0000 C   0  0
    6.7630   -1.5990    0.0000 C   0  0
    3.0470    0.5090    0.0000 C   0  0
    2.3440    1.2780    0.0000 C   0  0
    2.6660    2.2680    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  8  2  1  1
  2 12  1  0
 10  3  1  6
  4 13  1  0
  5 16  2  0
  9  6  1  1
  6 12  1  0
  6 14  1  0
  7 12  2  0
  7 16  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 13  1  1
 14 15  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04627

> <Synonyms>
Cyclouridine

> <Origin>
Drug

> <PreferredName>
Cyclouridine

> <Canonical_Smiles>
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O

> <MMDid>
38469

> <Molecular_Formula>
C9H10N2O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.058973

$$$$

  SciTegic01210911002D

 43 46  0  0  1  0            999 V2000
    6.5000    2.4540    0.0000 O   0  0
    9.9850    3.2580    0.0000 O   0  0
    7.7790    0.6940    0.0000 O   0  0
    6.5000    0.7220    0.0000 O   0  0
    4.5000   -1.0100    0.0000 O   0  0
    6.8010    4.4220    0.0000 O   0  0
    3.5000    0.7220    0.0000 O   0  0
    6.0000   -1.8760    0.0000 O   0  0
    7.5000   -1.0100    0.0000 O   0  0
    4.5000   -4.4740    0.0000 O   0  0
    6.5000   -4.4740    0.0000 O   0  0
    8.0000   -1.8760    0.0000 O   0  0
    3.0000    1.5880    0.0000 O   0  0
    2.0000   -3.6080    0.0000 O   0  0
    9.9850    1.6490    0.0000 N   0  0
    4.5000    2.4540    0.0000 N   0  0
   11.5690    2.4540    0.0000 N   0  0
    3.5000   -2.7420    0.0000 N   0  0
    8.0880    3.2630    0.0000 C   0  0  2  0  0  0
    7.5000    2.4540    0.0000 C   0  0  2  0  0  0
    9.0390    2.9540    0.0000 C   0  0  1  0  0  0
    9.0390    1.9540    0.0000 C   0  0  1  0  0  0
    8.0880    1.6450    0.0000 C   0  0  1  0  0  0
    6.0000    1.5880    0.0000 C   0  0  2  0  0  0
    7.7790    4.2140    0.0000 C   0  0
    5.0000    1.5880    0.0000 C   0  0  1  0  0  0
    4.5000    0.7220    0.0000 C   0  0  1  0  0  0
    5.0000   -0.1440    0.0000 C   0  0  1  0  0  0
    6.0000   -0.1440    0.0000 C   0  0  1  0  0  0
   10.5690    2.4540    0.0000 C   0  0
    5.0000   -1.8760    0.0000 C   0  0  2  0  0  0
    4.5000   -2.7420    0.0000 C   0  0  1  0  0  0
    6.5000   -1.0100    0.0000 C   0  0
    5.0000   -3.6080    0.0000 C   0  0  1  0  0  0
    6.0000   -3.6080    0.0000 C   0  0  1  0  0  0
    6.5000   -2.7420    0.0000 C   0  0  1  0  0  0
    3.5000    2.4540    0.0000 C   0  0
    7.5000   -2.7420    0.0000 C   0  0
   12.0690    3.3200    0.0000 C   0  0
   12.0690    1.5880    0.0000 C   0  0
    3.0000    3.3200    0.0000 C   0  0
    3.0000   -3.6080    0.0000 C   0  0
    3.5000   -4.4740    0.0000 C   0  0
 20  1  1  6
 24  1  1  6
 21  2  1  6
  2 30  1  0
 23  3  1  1
  4 24  1  0
  4 29  1  0
 28  5  1  1
 31  5  1  6
  6 25  1  0
 27  7  1  1
  8 31  1  0
  8 36  1  0
  9 33  1  0
 34 10  1  1
 35 11  1  1
 12 38  1  0
 13 37  2  0
 14 42  2  0
 22 15  1  6
 15 30  2  0
 26 16  1  1
 16 37  1  0
 17 30  1  0
 17 39  1  0
 17 40  1  0
 32 18  1  1
 18 42  1  0
 19 20  1  0
 19 21  1  0
 19 25  1  1
 20 23  1  0
 21 22  1  0
 22 23  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  6
 31 32  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 38  1  6
 37 41  1  0
 42 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04628

> <Synonyms>
Allosamidin

> <Origin>
Drug

> <PreferredName>
Allosamidin

> <Canonical_Smiles>
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(=O)C)[C@@H](O)[C@H]3NC(=O)C)[C@@H](CO)[C@@H]2O1

> <MMDid>
38470

> <Molecular_Formula>
C25H42N4O14

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.269756

$$$$

  SciTegic01210911002D

 76 76  0  0  1  0            999 V2000
   13.2580   -3.5000    0.0000 O   0  0
   11.5260   -0.5000    0.0000 O   0  0
   10.6600   -5.0000    0.0000 O   0  0
   10.6600    1.0000    0.0000 O   0  0
    6.3300    5.5000    0.0000 O   0  0
    8.9280    7.0000    0.0000 O   0  0
    2.8660    5.5000    0.0000 O   0  0
   14.1240   -5.0000    0.0000 O   0  0
    6.3300   -0.5000    0.0000 O   0  0
    8.9280   -5.0000    0.0000 O   0  0
   11.5260    2.5000    0.0000 O   0  0
    8.0620    8.5000    0.0000 O   0  0
   11.5260    8.5000    0.0000 O   0  0
   12.3920  -10.0000    0.0000 O   0  0
   15.8560   -4.0000    0.0000 N   0  0
   13.2580   -8.5000    0.0000 N   0  0
    9.7940    9.5000    0.0000 N   0  0
   10.6600   -2.0000    0.0000 C   0  0  2  0  0  0
   10.6600   -1.0000    0.0000 C   0  0  1  0  0  0
   11.5260   -2.5000    0.0000 C   0  0
   12.3920   -4.0000    0.0000 C   0  0  1  0  0  0
   12.3920   -5.0000    0.0000 C   0  0  1  0  0  0
   11.5260   -3.5000    0.0000 C   0  0
    9.7940   -0.5000    0.0000 C   0  0  1  0  0  0
   11.5260   -5.5000    0.0000 C   0  0  1  0  0  0
    9.7940    0.5000    0.0000 C   0  0  2  0  0  0
    9.7940   -2.5000    0.0000 C   0  0
   11.5260   -6.5000    0.0000 C   0  0  2  0  0  0
   13.2580   -5.5000    0.0000 C   0  0
    8.9280   -1.0000    0.0000 C   0  0
    8.9280    1.0000    0.0000 C   0  0
    5.4640    7.0000    0.0000 C   0  0  1  0  0  0
    6.3300    6.5000    0.0000 C   0  0  2  0  0  0
    7.1960    7.0000    0.0000 C   0  0  1  0  0  0
    4.5980    6.5000    0.0000 C   0  0
    8.0620    6.5000    0.0000 C   0  0  1  0  0  0
   10.6600   -7.0000    0.0000 C   0  0
    4.5980    5.5000    0.0000 C   0  0
   12.3920   -7.0000    0.0000 C   0  0
    5.4640    8.0000    0.0000 C   0  0
    8.0620    0.5000    0.0000 C   0  0
    7.1960    8.0000    0.0000 C   0  0
   14.1240   -4.0000    0.0000 C   0  0
    3.7320    5.0000    0.0000 C   0  0  1  0  0  0
    8.0620    5.5000    0.0000 C   0  0
   14.9900   -3.5000    0.0000 C   0  0  2  0  0  0
    6.3300    0.5000    0.0000 C   0  0  1  0  0  0
    5.4640    2.0000    0.0000 C   0  0  1  0  0  0
    7.1960    1.0000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    9.7940   -5.5000    0.0000 C   0  0
    3.7320    4.0000    0.0000 C   0  0
   10.6600    2.0000    0.0000 C   0  0
   12.3920   -8.0000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    4.5980    3.5000    0.0000 C   0  0
    8.9280    5.0000    0.0000 C   0  0
   14.9900   -2.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    8.9280    8.0000    0.0000 C   0  0
    2.8660    3.5000    0.0000 C   0  0
    9.7940   -6.5000    0.0000 C   0  0
    9.7940    2.5000    0.0000 C   0  0
    9.7940    8.5000    0.0000 C   0  0  2  0  0  0
    8.9280    4.0000    0.0000 C   0  0
    9.7940    3.5000    0.0000 C   0  0
   15.8560   -5.0000    0.0000 C   0  0
   16.7220   -3.5000    0.0000 C   0  0
    2.0000    5.0000    0.0000 C   0  0
   10.6600    8.0000    0.0000 C   0  0
   14.1240   -8.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
   13.2580   -9.5000    0.0000 C   0  0
   10.6600   10.0000    0.0000 C   0  0
    8.9280   10.0000    0.0000 C   0  0
   12.3920    8.0000    0.0000 C   0  0
  1 21  1  0
  1 43  1  0
 19  2  1  1
 25  3  1  1
  3 51  1  0
 26  4  1  6
  4 53  1  0
 33  5  1  6
 36  6  1  6
  6 60  1  0
 44  7  1  1
  7 69  1  0
  8 43  2  0
 47  9  1  6
  9 72  1  0
 10 51  2  0
 11 53  2  0
 12 60  2  0
 13 70  1  0
 13 76  1  0
 14 73  2  0
 15 46  1  0
 15 67  1  0
 15 68  1  0
 16 54  1  0
 16 71  1  0
 16 73  1  0
 17 64  1  0
 17 74  1  0
 17 75  1  0
 18 19  1  0
 18 20  1  0
 18 27  1  6
 19 24  1  0
 20 23  1  0
 21 22  1  0
 21 23  1  1
 22 25  1  0
 22 29  1  6
 24 26  1  0
 24 30  1  6
 25 28  1  0
 26 31  1  0
 28 37  1  1
 28 39  1  0
 31 41  1  0
 32 33  1  0
 32 35  1  0
 32 40  1  1
 33 34  1  0
 34 36  1  0
 34 42  1  6
 35 38  1  0
 36 45  1  0
 38 44  1  0
 39 54  2  0
 41 49  2  0
 43 46  1  0
 44 52  1  0
 45 57  1  0
 46 58  1  6
 47 49  1  0
 47 50  1  0
 48 50  1  0
 48 55  1  0
 48 59  1  1
 51 62  1  0
 52 56  2  0
 52 61  1  0
 53 63  1  0
 55 56  1  0
 57 65  2  0
 60 64  1  0
 63 66  2  0
 64 70  1  1
 65 66  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04629

> <Synonyms>
Aplyronine A

> <Origin>
Drug

> <PreferredName>
Aplyronine A

> <Canonical_Smiles>
COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C\C=C\[C@@H](C[C@H](C)C\C=C(/C)\[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(=O)
C)[C@H](C)\C=C\N(C)C=O

> <MMDid>
38471

> <Molecular_Formula>
C59H101N3O14

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1075.728357

$$$$

  SciTegic01210911002D

 23 23  0  0  1  0            999 V2000
    8.9280   -1.7500    0.0000 Cl  0  0
    8.9280   -3.7500    0.0000 Cl  0  0
    7.1960    1.2500    0.0000 O   0  0
    6.3300    2.7500    0.0000 O   0  0
    2.8660    0.7500    0.0000 O   0  0
    4.5980   -0.2500    0.0000 O   0  0
    2.8660    2.7500    0.0000 O   0  0
    4.5980    2.7500    0.0000 N   0  0
    7.1960   -1.7500    0.0000 C   0  0  1  0  0  0
    7.1960   -0.7500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0  1  0  0  0
    8.0620   -2.2500    0.0000 C   0  0  2  0  0  0
    6.3300   -2.2500    0.0000 C   0  0
    6.3300    0.7500    0.0000 C   0  0
    5.4640   -0.7500    0.0000 C   0  0
    8.0620   -3.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    5.4640    2.2500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    3.7320    2.2500    0.0000 C   0  0
    2.0000    1.2500    0.0000 C   0  0
    2.8660    3.7500    0.0000 C   0  0
 12  1  1  1
  2 16  1  0
  3 14  2  0
  4 18  1  0
  5 20  1  0
  5 22  1  0
  6 19  2  0
  7 21  1  0
  7 23  1  0
  8 18  1  0
  8 21  1  0
  9 10  1  0
  9 12  1  0
  9 13  1  1
 10 11  1  0
 11 14  1  0
 11 15  1  6
 12 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04631

> <Synonyms>
Atpenin A5

> <Origin>
Drug

> <PreferredName>
Atpenin A5

> <Canonical_Smiles>
COC1=C(OC)C(=O)C(=C(O)N1)C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl

> <MMDid>
38472

> <Molecular_Formula>
C15H21Cl2NO5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.07967942

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    5.1350    2.2500    0.0000 S   0  0
   12.0630    5.2500    0.0000 F   0  0
    4.1350    2.2500    0.0000 O   0  0
    6.1350    2.2500    0.0000 O   0  0
    2.5370   -3.2500    0.0000 O   0  0
    8.5990    3.2500    0.0000 O   0  0
    5.1350    1.2500    0.0000 N   0  0
    5.1350   -1.7500    0.0000 N   0  0
    5.1350    3.2500    0.0000 N   0  0
    5.1350   -0.7500    0.0000 C   0  0
    4.2690   -0.2500    0.0000 C   0  0
    6.0010   -0.2500    0.0000 C   0  0
    4.2690    0.7500    0.0000 C   0  0
    6.0010    0.7500    0.0000 C   0  0
    4.2690   -2.2500    0.0000 C   0  0
    4.2690   -3.2500    0.0000 C   0  0
    6.0010    3.7500    0.0000 C   0  0
    3.4030   -3.7500    0.0000 C   0  0
    5.1350   -3.7500    0.0000 C   0  0
    6.8670    3.2500    0.0000 C   0  0
    6.0010    4.7500    0.0000 C   0  0
    3.4030   -4.7500    0.0000 C   0  0
    5.1350   -4.7500    0.0000 C   0  0
    7.7330    3.7500    0.0000 C   0  0
    4.2690   -5.2500    0.0000 C   0  0
    6.8670    5.2500    0.0000 C   0  0
    7.7330    4.7500    0.0000 C   0  0
    9.4650    3.7500    0.0000 C   0  0
    9.4650    4.7500    0.0000 C   0  0
   10.3310    3.2500    0.0000 C   0  0
   10.3310    5.2500    0.0000 C   0  0
   11.1970    3.7500    0.0000 C   0  0
   11.1970    4.7500    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1  9  1  0
  2 33  1  0
  5 18  1  0
  6 24  1  0
  6 28  1  0
  7 13  1  0
  7 14  1  0
  8 10  1  0
  8 15  1  0
  9 17  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 26  2  0
 22 25  2  0
 23 25  1  0
 24 27  2  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04632

> <Synonyms>
4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

> <Origin>
Drug

> <PreferredName>
4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

> <Canonical_Smiles>
Oc1ccccc1CNC2CCN(CC2)S(=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3

> <MMDid>
38473

> <Molecular_Formula>
C24H26FN3O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
471.1628062

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    7.1960    0.0600    0.0000 N   0  0
   10.6600    0.0600    0.0000 N   0  0
    3.7320    0.0600    0.0000 N   0  0
    8.9280    0.0600    0.0000 C   0  0
    8.0620    0.5600    0.0000 C   0  0
    6.3300    0.5600    0.0000 C   0  0
    5.4640    0.0600    0.0000 C   0  0
    9.7940    0.5600    0.0000 C   0  0
    4.5980    0.5600    0.0000 C   0  0
   11.5260    0.5600    0.0000 C   0  0
   12.3920    0.0600    0.0000 C   0  0
    2.8660    0.5600    0.0000 C   0  0
   13.2580    0.5600    0.0000 C   0  0
    2.0000    0.0600    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  2  8  1  0
  2 10  1  0
  3  9  1  0
  3 12  1  0
  4  5  1  0
  4  8  1  0
  6  7  1  0
  7  9  1  0
 10 11  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04633

> <Synonyms>
N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine

> <Origin>
Drug

> <PreferredName>
N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine

> <Canonical_Smiles>
CCCNCCCNCCCNCC

> <MMDid>
38474

> <Molecular_Formula>
C11H27N3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.220497

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    3.7320   -0.4050    0.0000 O   0  0
    5.4640    3.5950    0.0000 O   0  0
    2.8660    1.0950    0.0000 O   0  0
    6.3300    2.0950    0.0000 O   0  0
    4.5980    1.0950    0.0000 N   0  0
    4.5980    2.0950    0.0000 C   0  0  1  0  0  0
    2.8660   -1.9050    0.0000 C   0  0
    2.8660   -0.9050    0.0000 C   0  0
    3.7320    2.5950    0.0000 C   0  0
    3.7320    0.5950    0.0000 C   0  0
    5.4640    2.5950    0.0000 C   0  0
    3.7320   -2.4050    0.0000 C   0  0
    2.0000   -2.4050    0.0000 C   0  0
    3.7320   -3.4050    0.0000 C   0  0
    2.0000   -3.4050    0.0000 C   0  0
    2.8660   -3.9050    0.0000 C   0  0
  1  8  1  0
  1 10  1  0
  2 11  1  0
  3 10  2  0
  4 11  2  0
  5  6  1  0
  5 10  1  0
  6  9  1  1
  6 11  1  0
  7  8  1  0
  7 12  2  0
  7 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04634

> <Synonyms>
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

> <Origin>
Drug

> <PreferredName>
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

> <Canonical_Smiles>
C[C@H](NC(=O)OCc1ccccc1)C(=O)O

> <MMDid>
38475

> <Molecular_Formula>
C11H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.084459

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    6.0010    1.0600    0.0000 O   0  0
    5.1350    2.5600    0.0000 O   0  0
    4.2690   -1.9400    0.0000 O   0  0
    3.4030    1.5600    0.0000 N   0  0
    2.5370   -1.9400    0.0000 N   0  0
    6.8670    1.5600    0.0000 C   0  0
    4.2690    1.0600    0.0000 C   0  0  1  0  0  0
    4.2690    0.0600    0.0000 C   0  0
    5.1350    1.5600    0.0000 C   0  0
    7.7330    2.0600    0.0000 C   0  0
    7.3670    0.6940    0.0000 C   0  0
    6.3670    2.4260    0.0000 C   0  0
    3.4030   -0.4400    0.0000 C   0  0
    3.4030   -1.4400    0.0000 C   0  0
  1  6  1  0
  1  9  1  0
  2  9  2  0
  3 14  2  0
  7  4  1  6
  5 14  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  0
  8 13  1  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04636

> <Synonyms>
Glutamine t-butyl ester

> <Origin>
Drug

> <PreferredName>
Glutamine t-butyl ester

> <Canonical_Smiles>
CC(C)(C)OC(=O)[C@@H](N)CCC(=O)N

> <MMDid>
38476

> <Molecular_Formula>
C9H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.131743

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    8.5990   -0.2500    0.0000 Br  0  0
    2.5370    0.2500    0.0000 O   0  0
    5.1350   -0.2500    0.0000 C   0  0
    6.0010    0.2500    0.0000 C   0  0
    4.2690    0.2500    0.0000 C   0  0
    6.8670   -0.2500    0.0000 C   0  0
    3.4030   -0.2500    0.0000 C   0  0
    7.7330    0.2500    0.0000 C   0  0
  1  8  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04637

> <Synonyms>
6-Bromo-1-hexanol

> <Origin>
Drug

> <PreferredName>
6-Bromo-1-hexanol

> <Canonical_Smiles>
OCCCCCCBr

> <MMDid>
38477

> <Molecular_Formula>
C6H13BrO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.0149776

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    6.0010   -1.0000    0.0000 O   0  0
    2.5370    1.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0
    4.2690   -1.0000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
    3.4030   -0.5000    0.0000 C   0  0
    5.1350    0.5000    0.0000 C   0  0
    4.2690   -3.0000    0.0000 C   0  0
    3.2690   -2.0000    0.0000 C   0  0
    5.2690   -2.0000    0.0000 C   0  0
    4.2690    3.0000    0.0000 C   0  0
    5.2690    2.0000    0.0000 C   0  0
    3.2690    2.0000    0.0000 C   0  0
  1  7  1  0
  2  8  1  0
  3  5  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4  6  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5  7  1  0
  5  9  2  0
  6  8  2  0
  6 10  1  0
  7 10  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04638

> <Synonyms>
2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE

> <Origin>
Drug

> <PreferredName>
2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE

> <Canonical_Smiles>
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C

> <MMDid>
38478

> <Molecular_Formula>
C14H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.16198

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    2.5370   -3.6900    0.0000 O   0  0
    4.2690   -3.6900    0.0000 O   0  0
    2.5370   -1.6900    0.0000 N   0  0
    4.2690   -1.6900    0.0000 C   0  0
    4.2690   -0.6900    0.0000 C   0  0
    3.4030   -2.1900    0.0000 C   0  0  1  0  0  0
    4.2690    1.3100    0.0000 C   0  0
    3.4030   -0.1900    0.0000 C   0  0
    5.1350   -0.1900    0.0000 C   0  0
    3.4030    0.8100    0.0000 C   0  0
    5.1350    0.8100    0.0000 C   0  0
    4.2690    2.3100    0.0000 C   0  0
    3.4030   -3.1900    0.0000 C   0  0
    3.4030    2.8100    0.0000 C   0  0
    5.1350    2.8100    0.0000 C   0  0
    3.4030    3.8100    0.0000 C   0  0
    5.1350    3.8100    0.0000 C   0  0
    4.2690    4.3100    0.0000 C   0  0
  1 13  1  0
  2 13  2  0
  6  3  1  1
  4  5  1  0
  4  6  1  0
  5  8  1  0
  5  9  2  0
  6 13  1  0
  7 10  1  0
  7 11  2  0
  7 12  1  0
  8 10  2  0
  9 11  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04639

> <Synonyms>
Biphenylalanine

> <Origin>
Drug

> <PreferredName>
Biphenylalanine

> <Canonical_Smiles>
N[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)O

> <MMDid>
38479

> <Molecular_Formula>
C15H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.110279

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    2.8660    1.3450    0.0000 O   0  0
    8.1280   -0.6790    0.0000 O   0  0
    2.8660   -1.6550    0.0000 O   0  0
    2.0000   -0.1550    0.0000 O   0  0
    5.4640   -0.1550    0.0000 C   0  0
    5.4640    0.8450    0.0000 C   0  0
    4.5980   -0.6550    0.0000 C   0  0
    4.5980    1.3450    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    3.7320    0.8450    0.0000 C   0  0
    6.3580   -0.6900    0.0000 C   0  0
    6.3580    1.3800    0.0000 C   0  0
    7.2640   -0.1760    0.0000 C   0  0
    7.2640    0.8660    0.0000 C   0  0
    2.8660   -0.6550    0.0000 C   0  0
  1 10  1  0
  2 13  1  0
  3 15  1  0
  4 15  2  0
  5  6  2  0
  5  7  1  0
  5 11  1  0
  6  8  1  0
  6 12  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  9 15  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04641

> <Synonyms>
3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID

> <Origin>
Drug

> <PreferredName>
3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID

> <Canonical_Smiles>
OC(=O)c1cc2cc(O)ccc2cc1O

> <MMDid>
38480

> <Molecular_Formula>
C11H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.04226

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    8.0620   -0.3450    0.0000 Cl  0  0
    4.5980   -0.3450    0.0000 Cl  0  0
    9.7940    5.6550    0.0000 Cl  0  0
    6.3300   -1.3450    0.0000 O   0  0
    2.8660   -7.3450    0.0000 O   0  0
    2.0000   -5.8450    0.0000 O   0  0
    8.0620    2.6550    0.0000 O   0  0
    8.9280    4.1550    0.0000 O   0  0
    6.3300    2.6550    0.0000 N   0  0
    7.1960    4.1550    0.0000 N   0  0
    4.5980   -3.3450    0.0000 C   0  0
    4.5980   -4.3450    0.0000 C   0  0
    5.4640   -2.8450    0.0000 C   0  0
    3.7320   -4.8450    0.0000 C   0  0
    5.4640   -1.8450    0.0000 C   0  0
    3.7320   -5.8450    0.0000 C   0  0
    2.8660   -6.3450    0.0000 C   0  0
    6.3300   -0.3450    0.0000 C   0  0
    7.1960    0.1550    0.0000 C   0  0
    5.4640    0.1550    0.0000 C   0  0
    6.3300    1.6550    0.0000 C   0  0
    7.1960    1.1550    0.0000 C   0  0
    5.4640    1.1550    0.0000 C   0  0
    7.1960    3.1550    0.0000 C   0  0
    8.0620    5.6550    0.0000 C   0  0
    8.0620    4.6550    0.0000 C   0  0
    8.9280    6.1550    0.0000 C   0  0
    7.1960    6.1550    0.0000 C   0  0
    8.9280    7.1550    0.0000 C   0  0
    7.1960    7.1550    0.0000 C   0  0
    8.0620    7.6550    0.0000 C   0  0
  1 19  1  0
  2 20  1  0
  3 27  1  0
  4 15  1  0
  4 18  1  0
  5 17  1  0
  6 17  2  0
  7 24  2  0
  8 26  2  0
  9 21  1  0
  9 24  1  0
 10 24  1  0
 10 26  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  2  0
 18 20  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04642

> <Synonyms>
7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID

> <Origin>
Drug

> <PreferredName>
7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID

> <Canonical_Smiles>
OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl

> <MMDid>
38481

> <Molecular_Formula>
C21H21Cl3N2O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.05160613

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    2.0000    0.0600    0.0000 Cl  0  0
    7.1960    4.0600    0.0000 Cl  0  0
    5.4640    7.0600    0.0000 Cl  0  0
    3.7320   -2.9400    0.0000 O   0  0
    6.3300   -6.4400    0.0000 O   0  0
    4.5980   -6.4400    0.0000 O   0  0
    5.4640    1.0600    0.0000 O   0  0
    6.3300    2.5600    0.0000 O   0  0
    3.7320    1.0600    0.0000 N   0  0
    4.5980    2.5600    0.0000 N   0  0
    4.5980   -4.4400    0.0000 C   0  0
    4.5980   -3.4400    0.0000 C   0  0
    5.4640   -4.9400    0.0000 C   0  0
    3.7320   -1.9400    0.0000 C   0  0
    3.7320    0.0600    0.0000 C   0  0
    2.8660   -1.4400    0.0000 C   0  0
    4.5980   -1.4400    0.0000 C   0  0
    2.8660   -0.4400    0.0000 C   0  0
    4.5980   -0.4400    0.0000 C   0  0
    5.4640   -5.9400    0.0000 C   0  0
    5.4640    4.0600    0.0000 C   0  0
    4.5980    1.5600    0.0000 C   0  0
    5.4640    3.0600    0.0000 C   0  0
    6.3300    4.5600    0.0000 C   0  0
    4.5980    4.5600    0.0000 C   0  0
    6.3300    5.5600    0.0000 C   0  0
    4.5980    5.5600    0.0000 C   0  0
    5.4640    6.0600    0.0000 C   0  0
  1 18  1  0
  2 24  1  0
  3 28  1  0
  4 12  1  0
  4 14  1  0
  5 20  1  0
  6 20  2  0
  7 22  2  0
  8 23  2  0
  9 15  1  0
  9 22  1  0
 10 22  1  0
 10 23  1  0
 11 12  1  0
 11 13  1  0
 13 20  1  0
 14 16  2  0
 14 17  1  0
 15 18  2  0
 15 19  1  0
 16 18  1  0
 17 19  2  0
 21 23  1  0
 21 24  2  0
 21 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04643

> <Synonyms>
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

> <Origin>
Drug

> <PreferredName>
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

> <Canonical_Smiles>
OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1

> <MMDid>
38482

> <Molecular_Formula>
C18H15Cl3N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.00465613

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    7.1960    4.0600    0.0000 Cl  0  0
    5.4640    7.0600    0.0000 Cl  0  0
    3.7320   -2.9400    0.0000 O   0  0
    6.3300   -6.4400    0.0000 O   0  0
    5.4640    1.0600    0.0000 O   0  0
    4.5980   -6.4400    0.0000 O   0  0
    6.3300    2.5600    0.0000 O   0  0
    3.7320    1.0600    0.0000 N   0  0
    4.5980    2.5600    0.0000 N   0  0
    2.8660   -1.4400    0.0000 C   0  0
    2.8660   -0.4400    0.0000 C   0  0
    3.7320   -1.9400    0.0000 C   0  0
    3.7320    0.0600    0.0000 C   0  0
    4.5980   -3.4400    0.0000 C   0  0
    4.5980   -4.4400    0.0000 C   0  0
    4.5980   -1.4400    0.0000 C   0  0
    4.5980   -0.4400    0.0000 C   0  0
    2.0000   -1.9400    0.0000 C   0  0
    2.0000    0.0600    0.0000 C   0  0
    5.4640   -4.9400    0.0000 C   0  0
    4.5980    1.5600    0.0000 C   0  0
    5.4640   -5.9400    0.0000 C   0  0
    5.4640    4.0600    0.0000 C   0  0
    5.4640    3.0600    0.0000 C   0  0
    6.3300    4.5600    0.0000 C   0  0
    4.5980    4.5600    0.0000 C   0  0
    6.3300    5.5600    0.0000 C   0  0
    4.5980    5.5600    0.0000 C   0  0
    5.4640    6.0600    0.0000 C   0  0
  1 25  1  0
  2 29  1  0
  3 12  1  0
  3 14  1  0
  4 22  1  0
  5 21  2  0
  6 22  2  0
  7 24  2  0
  8 13  1  0
  8 21  1  0
  9 21  1  0
  9 24  1  0
 10 11  2  0
 10 12  1  0
 10 18  1  0
 11 13  1  0
 11 19  1  0
 12 16  2  0
 13 17  2  0
 14 15  1  0
 15 20  1  0
 16 17  1  0
 20 22  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04644

> <Synonyms>
4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

> <Origin>
Drug

> <PreferredName>
4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

> <Canonical_Smiles>
Cc1c(C)c(OCCCC(=O)O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl

> <MMDid>
38483

> <Molecular_Formula>
C20H20Cl2N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.07492842

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    9.7940    4.0600    0.0000 Cl  0  0
    8.0620    7.0600    0.0000 Cl  0  0
    4.5980   -1.9400    0.0000 O   0  0
    2.0000   -6.4400    0.0000 O   0  0
    3.7320   -6.4400    0.0000 O   0  0
    8.0620    1.0600    0.0000 O   0  0
    8.9280    2.5600    0.0000 O   0  0
    6.3300    1.0600    0.0000 N   0  0
    7.1960    2.5600    0.0000 N   0  0
    3.7320   -3.4400    0.0000 C   0  0
    3.7320   -4.4400    0.0000 C   0  0
    4.5980   -2.9400    0.0000 C   0  0
    2.8660   -4.9400    0.0000 C   0  0
    5.4640   -1.4400    0.0000 C   0  0
    5.4640   -0.4400    0.0000 C   0  0
    6.3300    0.0600    0.0000 C   0  0
    6.3300   -1.9400    0.0000 C   0  0
    7.1960   -0.4400    0.0000 C   0  0
    4.5980    0.0600    0.0000 C   0  0
    7.1960   -1.4400    0.0000 C   0  0
    2.8660   -5.9400    0.0000 C   0  0
    7.1960    1.5600    0.0000 C   0  0
    8.0620    4.0600    0.0000 C   0  0
    8.0620    3.0600    0.0000 C   0  0
    8.9280    4.5600    0.0000 C   0  0
    7.1960    4.5600    0.0000 C   0  0
    8.9280    5.5600    0.0000 C   0  0
    7.1960    5.5600    0.0000 C   0  0
    8.0620    6.0600    0.0000 C   0  0
  1 25  1  0
  2 29  1  0
  3 12  1  0
  3 14  1  0
  4 21  1  0
  5 21  2  0
  6 22  2  0
  7 24  2  0
  8 16  1  0
  8 22  1  0
  9 22  1  0
  9 24  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 13 21  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 15 19  1  0
 16 18  2  0
 17 20  2  0
 18 20  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04645

> <Synonyms>
5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

> <Origin>
Drug

> <PreferredName>
5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

> <Canonical_Smiles>
Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(=O)O

> <MMDid>
38484

> <Molecular_Formula>
C20H20Cl2N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.07492842

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    2.0000    0.7500    0.0000 Br  0  0
    5.4640   -1.2500    0.0000 Br  0  0
    5.4640    0.7500    0.0000 O   0  0
    2.0000   -1.2500    0.0000 O   0  0
    3.7320    1.7500    0.0000 C   0  0
    3.7320    0.7500    0.0000 C   0  0
    2.8660    2.2500    0.0000 C   0  0
    4.5980    2.2500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    4.5980   -0.7500    0.0000 C   0  0
    2.8660   -0.7500    0.0000 C   0  0
    3.7320   -2.2500    0.0000 C   0  0
  1  9  1  0
  2 12  1  0
  3 10  2  0
  4 13  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  9 13  1  0
 10 12  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04646

> <Synonyms>
Dibromothymoquinone

> <Origin>
Drug

> <PreferredName>
Dibromothymoquinone

> <Canonical_Smiles>
CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C

> <MMDid>
38485

> <Molecular_Formula>
C10H10Br2O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.9047552

$$$$

  SciTegic01210911002D

 41 41  0  0  1  0            999 V2000
    8.0620    2.3170    0.0000 O   0  0
    3.7320    6.8170    0.0000 O   0  0
    7.1960    2.8170    0.0000 O   0  0
    2.8660    4.3170    0.0000 O   0  0
    3.7320    2.8170    0.0000 O   0  0
    4.5980   -4.6830    0.0000 O   0  0
   11.5260    1.3170    0.0000 O   0  0
   10.6600   -0.1830    0.0000 O   0  0
    2.8660    5.3170    0.0000 O   0  0
    3.7320   -3.1830    0.0000 O   0  0
    6.3300    1.3170    0.0000 N   0  0
    8.9280    0.8170    0.0000 N   0  0
    4.5980    5.3170    0.0000 N   0  0
    5.4640   -3.1830    0.0000 N   0  0
    7.1960    0.8170    0.0000 C   0  0  1  0  0  0
    7.1960   -0.1830    0.0000 C   0  0
    6.3300   -0.6830    0.0000 C   0  0
    6.3300   -1.6830    0.0000 C   0  0
    8.0620    1.3170    0.0000 C   0  0
    5.4640    2.8170    0.0000 C   0  0
    5.4640    3.8170    0.0000 C   0  0
    5.4640   -2.1830    0.0000 C   0  0
    6.3300    2.3170    0.0000 C   0  0
    4.5980    4.3170    0.0000 C   0  0  1  0  0  0
    9.7940    1.3170    0.0000 C   0  0  2  0  0  0
    2.8660    7.3170    0.0000 C   0  0
    3.7320    3.8170    0.0000 C   0  0
    9.7940    2.3170    0.0000 C   0  0
    3.7320    5.8170    0.0000 C   0  0
    2.3660    6.4510    0.0000 C   0  0
    3.3660    8.1830    0.0000 C   0  0
    2.0000    7.8170    0.0000 C   0  0
    4.5980   -3.6830    0.0000 C   0  0
    3.7320   -5.1830    0.0000 C   0  0
    3.7320   -6.1830    0.0000 C   0  0
    4.5980   -6.6830    0.0000 C   0  0
    2.8660   -6.6830    0.0000 C   0  0
    4.5980   -7.6830    0.0000 C   0  0
    2.8660   -7.6830    0.0000 C   0  0
    3.7320   -8.1830    0.0000 C   0  0
   10.6600    0.8170    0.0000 B   0  0
  1 19  2  0
  2 26  1  0
  2 29  1  0
  3 23  2  0
  4 27  1  0
  5 27  2  0
  6 33  1  0
  6 34  1  0
  7 41  1  0
  8 41  1  0
  9 29  2  0
 10 33  2  0
 15 11  1  6
 11 23  1  0
 12 19  1  0
 12 25  1  0
 24 13  1  1
 13 29  1  0
 14 22  1  0
 14 33  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 18 22  1  0
 20 21  1  0
 20 23  1  0
 24 21  1  0
 24 27  1  0
 25 28  1  6
 25 41  1  0
 26 30  1  0
 26 31  1  0
 26 32  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04647

> <Synonyms>
BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA

> <Origin>
Drug

> <PreferredName>
BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)B(O)O

> <MMDid>
38486

> <Molecular_Formula>
C26H41BN4O10

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
26

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.295208

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    2.8440    1.4690    0.0000 N   0  0
    2.2600    0.8850    0.0000 C   0  0  2  0  0  0
    2.2600    0.0600    0.0000 C   0  0
    1.5460    1.2980    0.0000 C   0  0
    0.8310    0.8850    0.0000 S   0  0
    0.1170    1.2980    0.0000 C   0  0
   -0.5980    0.8850    0.0000 C   0  0
   -1.3120    1.2980    0.0000 C   0  0
   -2.0260    0.8850    0.0000 N   0  0
    1.5460   -0.3520    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04648

> <Synonyms>
S-propylamine-L-cysteine

> <Origin>
Drug

> <PreferredName>
S-propylamine-L-cysteine

> <Canonical_Smiles>
NCCCSC[C@H](N)CO

> <MMDid>
38487

> <Molecular_Formula>
C6H16N2OS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.098334

$$$$

  SciTegic01210911002D

 31 32  0  0  1  0            999 V2000
    6.7740   -3.1080    0.0000 O   0  0
    7.6400    0.3920    0.0000 O   0  0
    8.5060   -4.1080    0.0000 O   0  0
    2.8100   -4.9740    0.0000 O   0  0
    9.3720   -2.6080    0.0000 O   0  0
    5.9080   -4.6080    0.0000 O   0  0
    8.5060   -1.1080    0.0000 N   0  0
    5.0420   -3.1080    0.0000 N   0  0
    4.1760   -4.6080    0.0000 N   0  0
    8.5060    1.8920    0.0000 N   0  0
   11.1040    3.3920    0.0000 N   0  0
    2.3100   -4.1080    0.0000 N   0  0
   11.9700    4.8920    0.0000 N   0  0
   10.2380    4.8920    0.0000 N   0  0
    7.6400   -1.6080    0.0000 C   0  0  2  0  0  0
    7.6400   -2.6080    0.0000 C   0  0  1  0  0  0
    5.9080   -2.6080    0.0000 C   0  0  1  0  0  0
    6.7740   -1.1080    0.0000 C   0  0
    9.3720    1.3920    0.0000 C   0  0  2  0  0  0
    5.9080   -1.6080    0.0000 C   0  0
    9.3720    0.3920    0.0000 C   0  0
   10.2380    1.8920    0.0000 C   0  0
    8.5060   -0.1080    0.0000 C   0  0
   10.2380    2.8920    0.0000 C   0  0
    8.5060   -3.1080    0.0000 C   0  0
    5.0420   -4.1080    0.0000 C   0  0
    4.1760   -2.6080    0.0000 C   0  0
    3.3100   -4.1080    0.0000 C   0  0  2  0  0  0
    3.3100   -3.1080    0.0000 C   0  0
   11.9700    2.8920    0.0000 C   0  0
   11.1040    4.3920    0.0000 C   0  0
  1 16  1  0
  1 17  1  0
  2 23  2  0
  3 25  1  0
 28  4  1  6
  5 25  2  0
  6 26  2  0
 15  7  1  6
  7 23  1  0
  8 17  1  0
  8 26  1  0
  8 27  1  0
  9 26  1  0
  9 28  1  0
 19 10  1  1
 11 24  1  0
 11 30  1  0
 11 31  1  0
 28 12  1  1
 13 31  1  0
 14 31  2  0
 15 16  1  0
 15 18  1  0
 16 25  1  1
 17 20  1  1
 18 20  2  0
 19 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04649

> <Synonyms>
TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S

> <Origin>
Drug

> <PreferredName>
TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S

> <Canonical_Smiles>
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=C[C@@](N)(O)NC2=O)C(=N)N

> <MMDid>
38488

> <Molecular_Formula>
C17H28N8O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.213182

$$$$

  SciTegic01210911002D

 16 17  0  0  1  0            999 V2000
    6.0690   -1.7330    0.0000 S   0  0
    2.0000   -1.7330    0.0000 O   0  0
    9.3530    2.5420    0.0000 O   0  0
    7.7060    3.0800    0.0000 O   0  0
    3.5880   -0.9240    0.0000 N   0  0
    3.5880   -2.5420    0.0000 N   0  0
    4.5390   -1.2330    0.0000 C   0  0  1  0  0  0
    4.5390   -2.2330    0.0000 C   0  0  2  0  0  0
    5.4850   -0.9280    0.0000 C   0  0  1  0  0  0
    5.4850   -2.5380    0.0000 C   0  0
    5.7960    0.0220    0.0000 C   0  0
    6.7740    0.2290    0.0000 C   0  0
    3.0000   -1.7330    0.0000 C   0  0
    7.0850    1.1790    0.0000 C   0  0
    8.0630    1.3850    0.0000 C   0  0
    8.3740    2.3360    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 13  2  0
  3 16  1  0
  4 16  2  0
  7  5  1  6
  5 13  1  0
  6  8  1  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  6
  9 11  1  1
 11 12  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04650

> <Synonyms>
5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

> <Origin>
Drug

> <PreferredName>
5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

> <Canonical_Smiles>
OC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12

> <MMDid>
38489

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210911002D

 37 41  0  0  1  0            999 V2000
    6.0690    5.8130    0.0000 S   0  0
    9.6450    0.5750    0.0000 P   0  0
   10.6480   -2.3460    0.0000 O   0  0
   12.9980   -1.2620    0.0000 O   0  0
   12.9940   -3.4380    0.0000 O   0  0
    2.0000    5.8270    0.0000 O   0  0
    9.9520   -0.3760    0.0000 O   0  0
    9.3380    1.5270    0.0000 O   0  0
    8.6940    0.2680    0.0000 O   0  0
   10.5970    0.8820    0.0000 O   0  0
    3.5850    5.0130    0.0000 N   0  0
    3.5910    6.6310    0.0000 N   0  0
   10.9240   -4.1060    0.0000 N   0  0
   10.9240   -5.7160    0.0000 N   0  0
    9.1120   -3.9110    0.0000 N   0  0
    8.2460   -5.4110    0.0000 N   0  0
    9.1120   -6.9110    0.0000 N   0  0
    4.5370    5.3180    0.0000 C   0  0  1  0  0  0
    4.5410    6.3180    0.0000 C   0  0  2  0  0  0
    5.4820    5.0100    0.0000 C   0  0  2  0  0  0
    5.4880    6.6200    0.0000 C   0  0
    5.7900    4.0590    0.0000 C   0  0
    6.7670    3.8490    0.0000 C   0  0
    3.0000    5.8240    0.0000 C   0  0
   12.1880   -1.8480    0.0000 C   0  0  1  0  0  0
   12.1860   -2.8480    0.0000 C   0  0  2  0  0  0
   11.2380   -1.5380    0.0000 C   0  0  1  0  0  0
   11.2350   -3.1560    0.0000 C   0  0  1  0  0  0
    7.0750    2.8980    0.0000 C   0  0
   10.9300   -0.5860    0.0000 C   0  0
    8.0530    2.6880    0.0000 C   0  0
    9.9780   -4.4110    0.0000 C   0  0
    8.3600    1.7360    0.0000 C   0  0
   11.5080   -4.9110    0.0000 C   0  0
    9.9780   -5.4110    0.0000 C   0  0
    9.1120   -5.9110    0.0000 C   0  0
    8.2460   -4.4110    0.0000 C   0  0
  1 20  1  0
  1 21  1  0
  2  7  1  6
  2  8  1  0
  2  9  1  0
  2 10  2  0
  3 27  1  0
  3 28  1  0
 25  4  1  1
 26  5  1  1
  6 24  2  0
  7 30  1  0
  8 33  1  0
 18 11  1  1
 11 24  1  0
 12 19  1  0
 12 24  1  0
 28 13  1  6
 13 32  1  0
 13 34  1  0
 14 34  2  0
 14 35  1  0
 15 32  2  0
 15 37  1  0
 16 36  1  0
 16 37  2  0
 17 36  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  1  1
 22 23  1  0
 23 29  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 30  1  6
 29 31  1  0
 31 33  1  0
 32 35  1  0
 35 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04651

> <Synonyms>
BIOTINOL-5-AMP

> <Origin>
Drug

> <PreferredName>
BIOTINOL-5-AMP

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O

> <MMDid>
38490

> <Molecular_Formula>
C20H30N7O8PS

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
559.161421

$$$$

  SciTegic01210911002D

 39 40  0  0  1  0            999 V2000
    6.3300   -0.5950    0.0000 O   0  0
    5.4640   -1.0950    0.0000 O   0  0
    8.0620    3.4050    0.0000 O   0  0
    8.9280    1.9050    0.0000 O   0  0
    4.5980   -3.5950    0.0000 O   0  0
    2.8660   -6.5950    0.0000 O   0  0
    5.4640    0.9050    0.0000 N   0  0
    7.1960    1.9050    0.0000 N   0  0
    3.7320   -1.0950    0.0000 N   0  0
    7.1960    0.9050    0.0000 C   0  0  2  0  0  0
    4.5980    0.4050    0.0000 C   0  0  1  0  0  0
    6.3300    0.4050    0.0000 C   0  0  1  0  0  0
    8.0620    0.4050    0.0000 C   0  0
    3.7320    0.9050    0.0000 C   0  0
    8.5620   -0.4610    0.0000 C   0  0
    3.7320    1.9050    0.0000 C   0  0
    4.5980   -0.5950    0.0000 C   0  0
    9.5620   -0.4610    0.0000 C   0  0
    8.0620   -1.3270    0.0000 C   0  0
    4.5980    2.4050    0.0000 C   0  0
    2.8660    2.4050    0.0000 C   0  0
    3.7320   -2.0950    0.0000 C   0  0  1  0  0  0
    2.8660   -2.5950    0.0000 C   0  0
    8.0620    2.4050    0.0000 C   0  0
    4.5980   -2.5950    0.0000 C   0  0
    2.8660   -3.5950    0.0000 C   0  0
    5.4640   -2.0950    0.0000 C   0  0
    3.7320   -4.0950    0.0000 C   0  0
    2.0000   -4.0950    0.0000 C   0  0
    8.9280    3.9050    0.0000 C   0  0
    3.7320   -5.0950    0.0000 C   0  0
    2.0000   -5.0950    0.0000 C   0  0
    2.8660   -5.5950    0.0000 C   0  0
    8.9280    4.9050    0.0000 C   0  0
    8.0620    5.4050    0.0000 C   0  0
    9.7940    5.4050    0.0000 C   0  0
    8.0620    6.4050    0.0000 C   0  0
    9.7940    6.4050    0.0000 C   0  0
    8.9280    6.9050    0.0000 C   0  0
 12  1  1  1
  2 17  2  0
  3 24  1  0
  3 30  1  0
  4 24  2  0
  5 25  2  0
  6 33  1  0
  7 11  1  0
  7 12  1  0
  8 10  1  0
  8 24  1  0
  9 17  1  0
  9 22  1  0
 10 12  1  0
 10 13  1  1
 11 14  1  6
 11 17  1  0
 13 15  1  0
 14 16  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 22 23  1  6
 22 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 26 29  1  0
 28 31  1  0
 29 32  2  0
 30 34  1  0
 31 33  2  0
 32 33  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04653

> <Synonyms>
CBZ-LEU-LEU-TYR-CH2F

> <Origin>
Drug

> <PreferredName>
CBZ-LEU-LEU-TYR-CH2F

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C

> <MMDid>
38491

> <Molecular_Formula>
C30H43N3O6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
541.315187

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    5.4640    2.0000    0.0000 O   0  0
    2.8660   -2.5000    0.0000 N   0  0
    2.8660   -0.5000    0.0000 C   0  0
    2.0000   -1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    2.8660    0.5000    0.0000 C   0  0
    2.0000   -2.0000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    3.7320    2.0000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
  1 11  2  0
  2  7  1  0
  2  8  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04654

> <Synonyms>
4-PIPERIDIN-4-YLBUTANAL

> <Origin>
Drug

> <PreferredName>
4-PIPERIDIN-4-YLBUTANAL

> <Canonical_Smiles>
O=CCCCC1CCNCC1

> <MMDid>
38492

> <Molecular_Formula>
C9H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.131014

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    6.0010    2.6550    0.0000 Cl  0  0
    4.2690    3.6550    0.0000 Cl  0  0
    5.1350   -1.8450    0.0000 N   0  0
    3.4030   -1.8450    0.0000 N   0  0
    2.5370   -0.3450    0.0000 N   0  0
    4.2690   -3.3450    0.0000 N   0  0
    4.2690   -0.3450    0.0000 C   0  0
    4.2690    0.6550    0.0000 C   0  0
    5.1350   -0.8450    0.0000 C   0  0
    3.4030   -0.8450    0.0000 C   0  0
    5.1350    1.1550    0.0000 C   0  0
    3.4030    1.1550    0.0000 C   0  0
    6.0010   -0.3450    0.0000 C   0  0
    5.1350    2.1550    0.0000 C   0  0
    3.4030    2.1550    0.0000 C   0  0
    4.2690   -2.3450    0.0000 C   0  0
    4.2690    2.6550    0.0000 C   0  0
  1 14  1  0
  2 17  1  0
  3  9  2  0
  3 16  1  0
  4 10  1  0
  4 16  2  0
  5 10  1  0
  6 16  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 12 15  2  0
 14 17  2  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04655

> <Synonyms>
METOPRINE, METHODICHLOROPHEN

> <Origin>
Drug

> <PreferredName>
METOPRINE, METHODICHLOROPHEN

> <Canonical_Smiles>
Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2

> <MMDid>
38493

> <Molecular_Formula>
C11H10Cl2N4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.02825142

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
    8.9280   -2.1160    0.0000 O   0  0
    8.4280    1.7500    0.0000 O   0  0
   10.6600   -1.1160    0.0000 O   0  0
   10.4280    1.7500    0.0000 O   0  0
    8.9280    2.6160    0.0000 O   0  0
    4.5980   -0.6160    0.0000 O   0  0
    8.0620   -0.6160    0.0000 C   0  0  1  0  0  0
    8.0620    0.3840    0.0000 C   0  0
    8.9280   -1.1160    0.0000 C   0  0  2  0  0  0
    8.9280    0.8840    0.0000 C   0  0  1  0  0  0
    9.7940   -0.6160    0.0000 C   0  0  1  0  0  0
    9.7940    0.3840    0.0000 C   0  0
    7.1960   -1.1160    0.0000 C   0  0
    6.3300   -0.6160    0.0000 C   0  0
    9.4280    1.7500    0.0000 C   0  0
    5.4640   -1.1160    0.0000 C   0  0
    3.7320   -1.1160    0.0000 C   0  0
    3.7320   -2.1160    0.0000 C   0  0
    2.8660   -0.6160    0.0000 C   0  0
    2.8660   -2.6160    0.0000 C   0  0
    2.0000   -1.1160    0.0000 C   0  0
    2.0000   -2.1160    0.0000 C   0  0
  9  1  1  6
 10  2  1  6
 11  3  1  1
  4 15  1  0
  5 15  2  0
  6 16  1  0
  6 17  1  0
  7  8  1  0
  7  9  1  0
  7 13  1  1
  8 10  1  0
  9 11  1  0
 10 12  1  0
 10 15  1  1
 11 12  1  0
 13 14  1  0
 14 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04656

> <Synonyms>
1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID

> <Origin>
Drug

> <PreferredName>
1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID

> <Canonical_Smiles>
O[C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@H]1O)C(=O)O

> <MMDid>
38494

> <Molecular_Formula>
C16H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.14164

$$$$

  SciTegic01210911002D

 12 13  0  0  1  0            999 V2000
    5.5930   -0.8910    0.0000 O   0  0
    4.5240   -2.1460    0.0000 O   0  0
    2.7640    0.9030    0.0000 O   0  0
    2.5370   -1.2610    0.0000 O   0  0
    5.3740    2.0240    0.0000 N   0  0
    5.8520    0.0750    0.0000 C   0  0  1  0  0  0
    6.1100    1.0410    0.0000 C   0  0  2  0  0  0
    4.3160   -1.1680    0.0000 C   0  0  2  0  0  0
    7.6840   -0.6840    0.0000 C   0  0
    7.9420    0.2820    0.0000 C   0  0
    3.5080    0.2340    0.0000 C   0  0  1  0  0  0
    3.4030   -0.7610    0.0000 C   0  0  1  0  0  0
  6  1  1  6
  8  2  1  1
 11  3  1  1
 12  4  1  6
  5  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  1
  7 10  1  6
  7 11  1  0
  8 12  1  0
  9 10  1  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04658

> <Synonyms>
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

> <Origin>
Drug

> <PreferredName>
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H]2CC[C@](O)(N2)[C@H]1O

> <MMDid>
38495

> <Molecular_Formula>
C7H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.084459

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    5.4640    0.5950    0.0000 S   0  0
    2.8660   -0.9050    0.0000 S   0  0
    8.9280    2.5950    0.0000 O   0  0
    7.1960    3.5950    0.0000 O   0  0
    5.4640    2.5950    0.0000 O   0  0
    8.9280   -0.4050    0.0000 O   0  0
    3.7320   -0.4050    0.0000 O   0  0
    3.3660   -1.7710    0.0000 O   0  0
    2.3660   -0.0390    0.0000 O   0  0
    2.0000   -1.4050    0.0000 O   0  0
    4.5980   -0.9050    0.0000 N   0  0
    8.0620    1.0950    0.0000 C   0  0  2  0  0  0
    8.0620    2.0950    0.0000 C   0  0  2  0  0  0
    7.1960    0.5950    0.0000 C   0  0
    6.3300    1.0950    0.0000 C   0  0  2  0  0  0
    7.1960    2.5950    0.0000 C   0  0  1  0  0  0
    6.3300    2.0950    0.0000 C   0  0  1  0  0  0
    8.9280    0.5950    0.0000 C   0  0
    5.4640   -0.4050    0.0000 C   0  0
    6.3300   -0.9050    0.0000 C   0  0
    6.3300   -1.9050    0.0000 C   0  0
    5.4640   -2.4050    0.0000 C   0  0
    7.1960   -2.4050    0.0000 C   0  0
    5.4640   -3.4050    0.0000 C   0  0
    7.1960   -3.4050    0.0000 C   0  0
    6.3300   -3.9050    0.0000 C   0  0
 15  1  1  1
  1 19  1  0
  2  7  1  0
  2  8  1  0
  2  9  2  0
  2 10  2  0
 13  3  1  6
 16  4  1  1
 17  5  1  6
  6 18  1  0
  7 11  1  0
 11 19  2  0
 12 13  1  0
 12 14  1  0
 12 18  1  1
 13 16  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04659

> <Synonyms>
(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

> <Origin>
Drug

> <PreferredName>
(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

> <Canonical_Smiles>
OC[C@H]1C[C@@H](S\C(=N/OS(=O)(=O)O)\Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
38496

> <Molecular_Formula>
C15H21NO8S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.070861

$$$$

  SciTegic01210911002D

 61 61  0  0  1  0            999 V2000
   23.6510    7.7500    0.0000 S   0  0
   22.7850    4.2500    0.0000 O   0  0
   21.0530    4.2500    0.0000 O   0  0
   22.7850    7.2500    0.0000 O   0  0
   24.5170    6.2500    0.0000 O   0  0
   21.0530    6.2500    0.0000 O   0  0
   24.5170    3.2500    0.0000 O   0  0
   19.3200    1.2500    0.0000 O   0  0
   24.5170    8.2500    0.0000 O   0  0
   23.1510    8.6160    0.0000 O   0  0
   24.1510    6.8840    0.0000 O   0  0
   18.4540    1.7500    0.0000 O   0  0
   19.3200    3.2500    0.0000 N   0  0
   22.7850    6.2500    0.0000 C   0  0  1  0  0  0
   23.6510    5.7500    0.0000 C   0  0  2  0  0  0
   21.9190    5.7500    0.0000 C   0  0  2  0  0  0
   23.6510    4.7500    0.0000 C   0  0  1  0  0  0
   21.9190    4.7500    0.0000 C   0  0  1  0  0  0
   24.5170    4.2500    0.0000 C   0  0
   21.0530    3.2500    0.0000 C   0  0
   20.1860    2.7500    0.0000 C   0  0  1  0  0  0
   20.1860    1.7500    0.0000 C   0  0  1  0  0  0
   21.0530    1.2500    0.0000 C   0  0
   18.4540    2.7500    0.0000 C   0  0
   17.5880    3.2500    0.0000 C   0  0
   16.7220    2.7500    0.0000 C   0  0
   15.8560    3.2500    0.0000 C   0  0
   14.9900    2.7500    0.0000 C   0  0
   14.1240    3.2500    0.0000 C   0  0
   13.2580    2.7500    0.0000 C   0  0
   12.3920    3.2500    0.0000 C   0  0
   11.5260    2.7500    0.0000 C   0  0
   22.7850   -1.7500    0.0000 C   0  0
   22.7850   -2.7500    0.0000 C   0  0
   21.9190   -1.2500    0.0000 C   0  0
   10.6600    3.2500    0.0000 C   0  0
   21.9190   -0.2500    0.0000 C   0  0
   21.0530    0.2500    0.0000 C   0  0
   23.6510   -3.2500    0.0000 C   0  0
   23.6510   -4.2500    0.0000 C   0  0
   24.5170   -4.7500    0.0000 C   0  0
    9.7940    2.7500    0.0000 C   0  0
   24.5170   -5.7500    0.0000 C   0  0
    8.9280    3.2500    0.0000 C   0  0
   25.3830   -6.2500    0.0000 C   0  0
   25.3830   -7.2500    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
   26.2490   -7.7500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
   26.2490   -8.7500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    4.5980    5.7500    0.0000 C   0  0
    4.5980    4.7500    0.0000 C   0  0
    3.7320    6.2500    0.0000 C   0  0
    5.4640    4.2500    0.0000 C   0  0
    3.7320    7.2500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
   27.1150   -9.2500    0.0000 C   0  0
    2.8660    7.7500    0.0000 C   0  0
    2.8660    8.7500    0.0000 C   0  0
    2.0000    9.2500    0.0000 C   0  0
  1  4  1  0
  1  9  1  0
  1 10  2  0
  1 11  2  0
  2 17  1  0
  2 18  1  0
 18  3  1  1
  3 20  1  0
 14  4  1  1
 15  5  1  1
 16  6  1  6
  7 19  1  0
 22  8  1  1
 12 24  2  0
 21 13  1  1
 13 24  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  1
 21 20  1  0
 21 22  1  0
 22 23  1  0
 23 38  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 36  1  0
 33 34  1  0
 33 35  1  0
 34 39  1  0
 35 37  1  0
 36 42  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 47  1  0
 45 46  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 51  1  0
 50 58  1  0
 51 57  2  0
 52 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04661

> <Synonyms>
Cis-tetracosenoyl sulfatide

> <Origin>
Drug

> <PreferredName>
Cis-tetracosenoyl sulfatide

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
38497

> <Molecular_Formula>
C48H91NO11S

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
889.631285

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    2.5370    2.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 O   0  0
    8.6790    2.3050    0.0000 N   0  0
    5.1350    2.5000    0.0000 N   0  0
    6.8670    2.5000    0.0000 N   0  0
    8.6790    0.6960    0.0000 N   0  0
    6.0010    1.0000    0.0000 N   0  0
    6.8670   -0.5000    0.0000 N   0  0
    8.9900    3.2560    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0  2  0  0  0
    7.7330    2.0000    0.0000 C   0  0
    7.7330    1.0000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    6.0010    2.0000    0.0000 C   0  0
    9.2630    1.5000    0.0000 C   0  0
    9.9680    3.4620    0.0000 C   0  0
    8.3220    4.0000    0.0000 C   0  0
    3.4030    2.5000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
    6.8670   -2.5000    0.0000 C   0  0
    5.1350   -3.5000    0.0000 C   0  0
    6.8670   -3.5000    0.0000 C   0  0
    6.0010   -4.0000    0.0000 C   0  0
  1 19  1  0
  2 23  1  0
  3  9  1  0
  3 11  1  0
  3 16  1  0
  4 10  1  0
  4 15  1  0
  5 11  1  0
  5 15  2  0
  6 12  1  0
  6 16  2  0
  7 14  2  0
  7 15  1  0
  8 14  1  0
  8 21  1  0
  9 17  1  0
  9 18  1  0
 10 13  1  0
 10 19  1  6
 11 12  2  0
 12 14  1  0
 13 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04662

> <Synonyms>
OLOMOUCINE II

> <Origin>
Drug

> <PreferredName>
OLOMOUCINE II

> <Canonical_Smiles>
CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1

> <MMDid>
38498

> <Molecular_Formula>
C19H26N6O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.211724

$$$$

  SciTegic01210911002D

 17 17  0  0  1  0            999 V2000
    6.8910   -1.9830    0.0000 P   0  0
    5.0300    0.4820    0.0000 O   0  0
    3.1330   -1.2780    0.0000 O   0  0
    2.4610    0.7910    0.0000 O   0  0
    3.6330    1.8780    0.0000 O   0  0
    6.3030   -1.1740    0.0000 O   0  0
    5.8030    1.7740    0.0000 O   0  0
    4.4020    2.7920    0.0000 O   0  0
    7.4790   -2.7920    0.0000 O   0  0
    7.7000   -1.3950    0.0000 O   0  0
    6.0820   -2.5710    0.0000 O   0  0
    3.7210   -0.4690    0.0000 C   0  0  2  0  0  0
    4.7210   -0.4690    0.0000 C   0  0  1  0  0  0
    3.4120    0.4820    0.0000 C   0  0  2  0  0  0
    4.2210    1.0690    0.0000 C   0  0  2  0  0  0
    5.3090   -1.2780    0.0000 C   0  0
    4.8090    1.8780    0.0000 C   0  0
  1  6  1  0
  1  9  1  0
  1 10  1  0
  1 11  2  0
  2 13  1  0
  2 15  1  0
 12  3  1  1
 14  4  1  1
 15  5  1  1
  6 16  1  0
  7 17  1  0
  8 17  2  0
 12 13  1  0
 12 14  1  0
 13 16  1  6
 14 15  1  0
 15 17  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB04663

> <Synonyms>
2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM

> <Origin>
Drug

> <PreferredName>
2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@](O)(O[C@@H]1COP(=O)(O)O)C(=O)O

> <MMDid>
38499

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
    4.2690    3.5950    0.0000 O   0  0
    5.1350    1.0950    0.0000 O   0  0
    6.0010    3.5950    0.0000 O   0  0
    4.2690   -0.4050    0.0000 O   0  0
    2.5370    2.5950    0.0000 O   0  0
    2.5370    0.5950    0.0000 O   0  0
    4.2690    5.5950    0.0000 O   0  0
    6.0010    6.5950    0.0000 O   0  0
    7.7330    5.5950    0.0000 O   0  0
    6.8670    2.0950    0.0000 O   0  0
    7.7330    2.5950    0.0000 O   0  0
    6.8670   -4.9050    0.0000 C   0  0
    4.2690    2.5950    0.0000 C   0  0  1  0  0  0
    3.4030    2.0950    0.0000 C   0  0  1  0  0  0
    5.1350    2.0950    0.0000 C   0  0  1  0  0  0
    6.0010   -5.4050    0.0000 C   0  0
    7.7330   -5.4050    0.0000 C   0  0
    3.4030    1.0950    0.0000 C   0  0  2  0  0  0
    5.1350    4.0950    0.0000 C   0  0  1  0  0  0
    6.8670   -3.9050    0.0000 C   0  0
    5.1350    5.0950    0.0000 C   0  0  1  0  0  0
    4.2690    0.5950    0.0000 C   0  0  1  0  0  0
    6.0010   -6.4050    0.0000 C   0  0
    7.7330   -6.4050    0.0000 C   0  0
    6.0010    5.5950    0.0000 C   0  0  2  0  0  0
    6.8670   -6.9050    0.0000 C   0  0
    6.8670    5.0950    0.0000 C   0  0  1  0  0  0
    6.8670    4.0950    0.0000 C   0  0  1  0  0  0
    6.0010   -3.4050    0.0000 C   0  0
    6.0010    2.5950    0.0000 C   0  0
    6.0010   -2.4050    0.0000 C   0  0
    5.1350   -1.9050    0.0000 C   0  0
    5.1350   -0.9050    0.0000 C   0  0
    7.7330    3.5950    0.0000 C   0  0
 13  1  1  6
 19  1  1  6
  2 15  1  0
  2 22  1  0
  3 19  1  0
  3 28  1  0
 22  4  1  1
  4 33  1  0
 14  5  1  1
 18  6  1  6
 21  7  1  6
 25  8  1  1
 27  9  1  6
 10 30  1  0
 11 34  1  0
 12 16  1  0
 12 17  1  0
 12 20  1  0
 13 14  1  0
 13 15  1  0
 14 18  1  0
 15 30  1  1
 16 23  1  0
 17 24  1  0
 18 22  1  0
 19 21  1  0
 20 29  1  0
 21 25  1  0
 23 26  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 28 34  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04664

> <Synonyms>
Cyclohexyl-pentyl-maltoside

> <Origin>
Drug

> <PreferredName>
Cyclohexyl-pentyl-maltoside

> <Canonical_Smiles>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
38500

> <Molecular_Formula>
C23H42O11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.272715

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    2.0000   -2.0000    0.0000 Br  0  0
    7.1960   -1.0000    0.0000 N   0  3
    6.3300    0.5000    0.0000 N   0  0
    8.1420   -0.6950    0.0000 N   0  0
    6.3300   -2.5000    0.0000 N   0  0
    8.1420   -2.3050    0.0000 N   0  0
    5.4640    4.0000    0.0000 N   0  0
    6.3300   -0.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    7.1960   -2.0000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    8.7260   -1.5000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    4.5980   -3.5000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    4.5980    3.5000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
  1 20  1  0
  2  4  1  0
  2  8  1  0
  2 11  2  0
  3  8  1  0
  3 12  1  0
  4 15  1  0
  5  9  2  0
  5 11  1  0
  6 11  1  0
  6 15  2  0
  7 23  2  0
  7 24  1  0
  8 10  2  0
  9 10  1  0
  9 13  1  0
 12 14  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 16 20  1  0
 17 21  2  0
 18 23  1  0
 19 24  2  0
 20 22  2  0
 21 22  1  0
M  CHG  1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04669

> <Synonyms>
TRIAZOLOPYRIMIDINE

> <Origin>
Drug

> <PreferredName>
TRIAZOLOPYRIMIDINE

> <Canonical_Smiles>
Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2

> <MMDid>
38501

> <Molecular_Formula>
C17H14BrN6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
381.0468806

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
    5.0010   -3.3480    0.0000 P   0  0
    4.5410    0.1350    0.0000 O   0  0
    4.4130   -2.5380    0.0000 O   0  0
    2.0000    1.7230    0.0000 O   0  0
    3.7320    4.7230    0.0000 O   0  0
    4.1920   -3.9350    0.0000 O   0  0
    5.5890   -4.1560    0.0000 O   0  0
    5.8100   -2.7600    0.0000 O   0  0
    3.7320    1.7230    0.0000 N   0  0
    2.8660    3.2230    0.0000 N   0  0
    3.7320    0.7230    0.0000 C   0  0  1  0  0  0
    4.2320   -0.8160    0.0000 C   0  0  1  0  0  0
    2.9230    0.1350    0.0000 C   0  0
    3.2320   -0.8160    0.0000 C   0  0
    4.8200   -1.6250    0.0000 C   0  0
    4.5980    2.2230    0.0000 C   0  0
    2.8660    2.2230    0.0000 C   0  0
    4.5980    3.2230    0.0000 C   0  0
    3.7320    3.7230    0.0000 C   0  0
    5.4640    3.7230    0.0000 C   0  0
  1  3  1  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  2 11  1  0
  2 12  1  0
  3 15  1  0
  4 17  2  0
  5 19  2  0
  9 11  1  0
  9 16  1  0
  9 17  1  0
 10 17  1  0
 10 19  1  0
 11 13  1  6
 12 14  1  0
 12 15  1  6
 13 14  2  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04672

> <Synonyms>
cyclic 3',5'-thymidine monophosphate

> <Origin>
Drug

> <PreferredName>
cyclic 3',5'-thymidine monophosphate

> <Canonical_Smiles>
CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)C=C2)C(=O)NC1=O

> <MMDid>
38502

> <Molecular_Formula>
C10H13N2O7P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.04604

$$$$

  SciTegic01210911002D

 33 37  0  0  0  0            999 V2000
    2.0000    0.9010    0.0000 Cl  0  0
    7.1280    1.9010    0.0000 S   0  0
    7.1280    2.9010    0.0000 O   0  0
    7.1280    0.9010    0.0000 O   0  0
   11.6280    2.7670    0.0000 O   0  0
    8.1280    1.9010    0.0000 N   0  0
   10.1280    1.9010    0.0000 N   0  0
    5.5440    2.7060    0.0000 N   0  0
   11.1280    0.1690    0.0000 N   0  0
   12.6280    1.0350    0.0000 N   0  0
   14.1280   -3.2950    0.0000 N   0  0
    8.6280    2.7670    0.0000 C   0  0
    8.6280    1.0350    0.0000 C   0  0
    9.6280    2.7670    0.0000 C   0  0
    9.6280    1.0350    0.0000 C   0  0
    6.1280    1.9010    0.0000 C   0  0
   11.1280    1.9010    0.0000 C   0  0
    5.5440    1.0960    0.0000 C   0  0
    4.5980    1.4010    0.0000 C   0  0
    4.5980    2.4010    0.0000 C   0  0
   11.6280    1.0350    0.0000 C   0  0
    3.7320    0.9010    0.0000 C   0  0
    3.7320    2.9010    0.0000 C   0  0
    2.8660    1.4010    0.0000 C   0  0
    2.8660    2.4010    0.0000 C   0  0
   12.6280   -0.6970    0.0000 C   0  0
   11.6280   -0.6970    0.0000 C   0  0
   13.1280    0.1690    0.0000 C   0  0
   13.1280   -1.5630    0.0000 C   0  0
   14.1280   -1.5630    0.0000 C   0  0
   12.6280   -2.4290    0.0000 C   0  0
   14.6280   -2.4290    0.0000 C   0  0
   13.1280   -3.2950    0.0000 C   0  0
  1 24  1  0
  2  3  2  0
  2  4  2  0
  2  6  1  0
  2 16  1  0
  5 17  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 17  1  0
  8 16  1  0
  8 20  1  0
  9 21  1  0
  9 27  2  0
 10 21  2  0
 10 28  1  0
 11 32  2  0
 11 33  1  0
 12 14  1  0
 13 15  1  0
 16 18  2  0
 17 21  1  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04673

> <Synonyms>
4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

> <Origin>
Drug

> <PreferredName>
4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

> <Canonical_Smiles>
Clc1ccc2[nH]c(cc2c1)S(=O)(=O)N3CCN(CC3)C(=O)c4ncc(cn4)c5ccncc5

> <MMDid>
38503

> <Molecular_Formula>
C22H19ClN6O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.09278771

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    2.5370   -2.0600    0.0000 I   0  0
    6.0010   -2.0600    0.0000 I   0  0
    2.5370   -0.0600    0.0000 O   0  0
    5.1350    1.4400    0.0000 O   0  0
    3.4030    1.4400    0.0000 O   0  0
    4.2690   -0.0600    0.0000 C   0  0
    3.4030   -0.5600    0.0000 C   0  0
    5.1350   -0.5600    0.0000 C   0  0
    3.4030   -1.5600    0.0000 C   0  0
    5.1350   -1.5600    0.0000 C   0  0
    4.2690   -2.0600    0.0000 C   0  0
    4.2690    0.9400    0.0000 C   0  0
  1  9  1  0
  2 10  1  0
  3  7  1  0
  4 12  1  0
  5 12  2  0
  6  7  2  0
  6  8  1  0
  6 12  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04674

> <Synonyms>
2-HYDROXY-3,5-DIIODOBENZOIC ACID

> <Origin>
Drug

> <PreferredName>
2-HYDROXY-3,5-DIIODOBENZOIC ACID

> <Canonical_Smiles>
OC(=O)c1cc(I)cc(I)c1O

> <MMDid>
38504

> <Molecular_Formula>
C7H4I2O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.824981

$$$$

  SciTegic01210911002D

 65 66  0  0  1  0            999 V2000
    5.5360    0.2490    0.0000 O   0  0
   11.3070    4.0180    0.0000 O   0  0
    9.2600   -0.3320    0.0000 O   0  0
   10.8240   -3.6560    0.0000 O   0  0
   15.4800   -4.8510    0.0000 O   0  0
   13.7130   -5.5510    0.0000 O   0  0
   14.4110    5.5360    0.0000 O   0  0
   12.0360   -5.1200    0.0000 O   0  0
   12.6920    5.3190    0.0000 O   0  0
   18.4520   -2.6920    0.0000 O   0  0
   17.1720    4.0180    0.0000 O   0  0
   19.1410    0.9160    0.0000 O   0  0
   10.3210    0.7290    0.0000 N   0  0
   12.7710    3.6910    0.0000 N   0  0
   10.8710   -2.1560    0.0000 N   0  0
   14.2400   -4.0080    0.0000 N   0  0
   16.9700   -2.9270    0.0000 N   0  0
   17.3130    2.5240    0.0000 N   0  0
   18.2210   -0.2690    0.0000 N   0  0
    7.9990    1.9610    0.0000 C   0  0
    7.1780    1.3900    0.0000 C   0  0
    6.2730    1.8160    0.0000 C   0  0  1  0  0  0
    8.9040    1.5350    0.0000 C   0  0
    9.7250    2.1060    0.0000 C   0  0
   10.6300    1.6800    0.0000 C   0  0  1  0  0  0
    5.4520    1.2450    0.0000 C   0  0  2  0  0  0
    7.9150    2.9580    0.0000 C   0  0
   11.1660    2.5240    0.0000 C   0  0  2  0  0  0
    6.1890    2.8120    0.0000 C   0  0
    4.5470    1.6710    0.0000 C   0  0
   10.3950    3.1620    0.0000 C   0  0
    3.7260    1.1000    0.0000 C   0  0
   11.8950    3.2090    0.0000 C   0  0
   10.2580   -0.2690    0.0000 C   0  0
   10.4460   -1.2510    0.0000 C   0  0  2  0  0  0
    6.4400   -0.1770    0.0000 C   0  0
    2.8210    1.5260    0.0000 C   0  0
    3.8100    0.1040    0.0000 C   0  0
    9.4940   -1.5600    0.0000 C   0  0
   12.3180   -3.5140    0.0000 C   0  0  2  0  0  0
    2.0000    0.9560    0.0000 C   0  0
    2.9880   -0.4670    0.0000 C   0  0
   11.5090   -2.9270    0.0000 C   0  0
   13.2480   -3.8820    0.0000 C   0  0  2  0  0  0
   13.7400    3.9390    0.0000 C   0  0
    2.0840   -0.0410    0.0000 C   0  0
   16.1620   -3.5140    0.0000 C   0  0  1  0  0  0
   16.6430   -4.3910    0.0000 C   0  0
   17.6430   -4.4120    0.0000 C   0  0
   14.7400    3.9390    0.0000 C   0  0
   11.8360   -4.3910    0.0000 C   0  0
   15.2320   -3.8820    0.0000 C   0  0
   15.7080    3.6910    0.0000 C   0  0
   12.9990   -4.8510    0.0000 C   0  0
   13.6140    4.9320    0.0000 C   0  0
   18.1610   -3.5560    0.0000 C   0  0
   18.1250   -5.2880    0.0000 C   0  0
   17.6080   -2.1560    0.0000 C   0  0
   18.0340   -1.2510    0.0000 C   0  0  1  0  0  0
   16.5840    3.2090    0.0000 C   0  0
   17.8490    1.6800    0.0000 C   0  0  2  0  0  0
   18.1580    0.7290    0.0000 C   0  0
   18.9850   -1.5600    0.0000 C   0  0
   18.7540    2.1060    0.0000 C   0  0
   18.0840    3.1620    0.0000 C   0  0
  1 26  1  0
  1 36  1  0
  2 33  2  0
  3 34  2  0
  4 43  2  0
  5 52  2  0
  6 54  1  0
  7 55  1  0
  8 54  2  0
  9 55  2  0
 10 58  2  0
 11 60  2  0
 12 62  2  0
 13 25  1  0
 13 34  1  0
 14 33  1  0
 14 45  2  0
 15 35  1  0
 15 43  1  0
 16 44  1  0
 16 52  1  0
 17 47  1  0
 17 58  1  0
 18 60  1  0
 18 61  1  0
 18 65  1  0
 19 59  1  0
 19 62  1  0
 20 21  1  0
 20 23  1  0
 20 27  1  0
 21 22  1  0
 22 26  1  0
 22 29  1  1
 23 24  1  0
 25 24  1  1
 25 28  1  0
 26 30  1  1
 28 31  1  6
 28 33  1  0
 30 32  1  0
 32 37  2  0
 32 38  1  0
 34 35  1  0
 35 39  1  1
 37 41  1  0
 38 42  2  0
 40 43  1  0
 40 44  1  0
 40 51  1  6
 41 46  2  0
 42 46  1  0
 44 54  1  1
 45 50  1  0
 45 55  1  0
 47 48  1  1
 47 52  1  0
 48 49  1  0
 49 56  1  0
 49 57  1  0
 50 53  1  0
 53 60  1  0
 58 59  1  0
 59 63  1  6
 61 62  1  0
 61 64  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04675

> <Synonyms>
(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22
-DICARBOXYLIC ACID

> <Origin>
Drug

> <PreferredName>
(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22
-DICARBOXYLIC ACID

> <Canonical_Smiles>
CO[C@@H](Cc1ccccc1)[C@@H](C)CC(C)CC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC\C(=N/C(=O)[C@H]2C)\C(=O)O)C(=O)O

> <MMDid>
38505

> <Molecular_Formula>
C46H71N7O12

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
7

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.516073

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    6.0010    1.0380    0.0000 S   0  0
    7.0010    1.0380    0.0000 O   0  0
    5.0010    1.0380    0.0000 O   0  0
    2.5370   -4.9620    0.0000 O   0  0
    4.2690   -4.9620    0.0000 O   0  0
    6.0010    0.0380    0.0000 N   0  0
    7.7490    5.0720    0.0000 N   0  0
    2.5370   -2.9620    0.0000 N   0  0
    5.1350   -1.4620    0.0000 C   0  0
    4.2690   -1.9620    0.0000 C   0  0
    5.1350   -0.4620    0.0000 C   0  0
    4.2690   -2.9620    0.0000 C   0  0
    6.0010    2.0380    0.0000 C   0  0
    6.8670    2.5380    0.0000 C   0  0
    3.4030   -3.4620    0.0000 C   0  0  1  0  0  0
    6.8670    3.5380    0.0000 C   0  0
    7.7610    4.0720    0.0000 C   0  0
    5.1350    2.5380    0.0000 C   0  0
    7.7610    2.0030    0.0000 C   0  0
    6.0010    4.0380    0.0000 C   0  0
    5.1350    3.5380    0.0000 C   0  0
    8.6670    3.5580    0.0000 C   0  0
    8.6670    2.5170    0.0000 C   0  0
    3.4030   -4.4620    0.0000 C   0  0
    6.8780    5.5620    0.0000 C   0  0
    8.6100    5.5820    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1 13  1  0
  4 24  1  0
  5 24  2  0
  6 11  1  0
  7 17  1  0
  7 25  1  0
  7 26  1  0
 15  8  1  1
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 15  1  0
 13 14  2  0
 13 18  1  0
 14 16  1  0
 14 19  1  0
 15 24  1  0
 16 17  1  0
 16 20  2  0
 17 22  2  0
 18 21  2  0
 19 23  2  0
 20 21  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04676

> <Synonyms>
Dansyllysine

> <Origin>
Drug

> <PreferredName>
Dansyllysine

> <Canonical_Smiles>
CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCC[C@H](N)C(=O)O

> <MMDid>
38506

> <Molecular_Formula>
C18H25N3O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.156578

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    3.7320    1.2500    0.0000 N   0  0
    3.7320    0.2500    0.0000 C   0  0  1  0  0  0
    2.8660   -0.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    2.8660    1.7500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  2  4  1  6
  3  5  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  2  0
 10 14  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04677

> <Synonyms>
N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE

> <Origin>
Drug

> <PreferredName>
N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE

> <Canonical_Smiles>
C[C@H](Cc1ccccc1)N(C)CC=C

> <MMDid>
38507

> <Molecular_Formula>
C13H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.151749

$$$$

  SciTegic01210911002D

 36 38  0  0  1  0            999 V2000
    7.7330   -0.0950    0.0000 O   0  0
    8.5990   -1.5950    0.0000 O   0  0
    6.0010   -1.0950    0.0000 O   0  0
   10.3310    0.4050    0.0000 O   0  0
    5.1350   -2.5950    0.0000 O   0  0
    6.0010   -3.0950    0.0000 O   0  0
    7.7330    1.9050    0.0000 O   0  0
    7.7330   -4.0950    0.0000 O   0  0
    4.2690   -0.0950    0.0000 O   0  0
   11.1970    1.9050    0.0000 O   0  0
    2.5370   -1.0950    0.0000 O   0  0
    2.5370   -3.0950    0.0000 O   0  0
   10.3310   -1.5950    0.0000 O   0  0
   10.3310   -2.5950    0.0000 O   0  0
   11.1970    2.9050    0.0000 O   0  0
    9.4650    2.9050    0.0000 N   0  0
    6.8670   -1.5950    0.0000 C   0  0  1  0  0  0
    8.5990    0.4050    0.0000 C   0  0  1  0  0  0
    7.7330   -1.0950    0.0000 C   0  0  2  0  0  0
    6.8670   -2.5950    0.0000 C   0  0  2  0  0  0
    8.5990    1.4050    0.0000 C   0  0  1  0  0  0
    7.7330   -3.0950    0.0000 C   0  0  2  0  0  0
    8.5990   -2.5950    0.0000 C   0  0  1  0  0  0
    9.4650   -0.0950    0.0000 C   0  0  1  0  0  0
    9.4650    1.9050    0.0000 C   0  0  2  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  2  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  2  0  0  0
   10.3310    1.4050    0.0000 C   0  0  1  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  1  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  1  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  2  0  0  0
    9.4650   -1.0950    0.0000 C   0  0
    9.4650   -3.0950    0.0000 C   0  0
    4.2690   -4.0950    0.0000 C   0  0
   10.3310    3.4050    0.0000 C   0  0
   10.3310    4.4050    0.0000 C   0  0
 18  1  1  1
 19  1  1  6
  2 19  1  0
  2 23  1  0
 17  3  1  1
 26  3  1  6
  4 24  1  0
  4 28  1  0
  5 26  1  0
  5 31  1  0
 20  6  1  6
 21  7  1  6
 22  8  1  6
 27  9  1  6
 28 10  1  6
 29 11  1  1
 30 12  1  1
 13 32  1  0
 14 33  1  0
 15 35  2  0
 25 16  1  1
 16 35  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 24  1  0
 20 22  1  0
 21 25  1  0
 22 23  1  0
 23 33  1  6
 24 32  1  6
 25 28  1  0
 26 27  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 34  1  1
 35 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04678

> <Synonyms>
H TYPE II TRISACCHARIDE

> <Origin>
Drug

> <PreferredName>
H TYPE II TRISACCHARIDE

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
38508

> <Molecular_Formula>
C20H35NO15

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.200674

$$$$

  SciTegic01210911002D

 36 38  0  0  1  0            999 V2000
    6.0010   -1.0000    0.0000 O   0  0
    7.7330   -1.0000    0.0000 O   0  0
    6.0010    1.0000    0.0000 O   0  0
    6.0010   -4.0000    0.0000 O   0  0
    6.8670    2.5000    0.0000 O   0  0
    7.7330    2.0000    0.0000 O   0  0
    7.7330   -2.0000    0.0000 O   0  0
    9.4650    1.0000    0.0000 O   0  0
    4.2690   -4.0000    0.0000 O   0  0
    4.2690    2.0000    0.0000 O   0  0
    4.2690    4.0000    0.0000 O   0  0
    6.0010    5.0000    0.0000 O   0  0
   10.3310   -0.5000    0.0000 O   0  0
    7.7330   -5.0000    0.0000 O   0  0
    2.5370   -2.0000    0.0000 O   0  0
    4.2690   -2.0000    0.0000 N   0  0
    6.0010   -2.0000    0.0000 C   0  0  2  0  0  0
    6.8670    0.5000    0.0000 C   0  0  1  0  0  0
    6.8670   -0.5000    0.0000 C   0  0  2  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0
    7.7330    1.0000    0.0000 C   0  0  2  0  0  0
    6.8670   -2.5000    0.0000 C   0  0  1  0  0  0
    8.5990    0.5000    0.0000 C   0  0  2  0  0  0
    8.5990   -0.5000    0.0000 C   0  0  1  0  0  0
    6.8670   -3.5000    0.0000 C   0  0  1  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  1  0  0  0
    6.0010    2.0000    0.0000 C   0  0  2  0  0  0
    5.1350    2.5000    0.0000 C   0  0  2  0  0  0
    5.1350    3.5000    0.0000 C   0  0  1  0  0  0
    6.0010    4.0000    0.0000 C   0  0  1  0  0  0
    6.8670    3.5000    0.0000 C   0  0  2  0  0  0
    9.4650   -1.0000    0.0000 C   0  0
    7.7330   -4.0000    0.0000 C   0  0
    3.4030   -2.5000    0.0000 C   0  0  2  0  0  0
    7.7330    4.0000    0.0000 C   0  0
    3.4030   -3.5000    0.0000 C   0  0
 17  1  1  1
 19  1  1  1
  2 19  1  0
  2 24  1  0
 18  3  1  6
 27  3  1  1
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 31  1  0
 21  6  1  1
 22  7  1  6
 23  8  1  1
 26  9  1  1
 28 10  1  1
 29 11  1  6
 30 12  1  6
 13 32  1  0
 14 33  1  0
 34 15  1  6
 20 16  1  6
 16 34  1  0
 17 20  1  0
 17 22  1  0
 18 19  1  0
 18 21  1  0
 20 26  1  0
 21 23  1  0
 22 25  1  0
 23 24  1  0
 24 32  1  1
 25 33  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 35  1  6
 34 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04679

> <Synonyms>
H TYPE I TRISACCHARIDE

> <Origin>
Drug

> <PreferredName>
H TYPE I TRISACCHARIDE

> <Canonical_Smiles>
C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O

> <MMDid>
38509

> <Molecular_Formula>
C20H37NO15

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.216324

$$$$

  SciTegic01210911002D

 24 24  0  0  1  0            999 V2000
    4.2690   -2.5950    0.0000 O   0  0
    6.0010   -2.5950    0.0000 O   0  0
    4.2690   -5.5950    0.0000 O   0  0
    2.5370   -4.5950    0.0000 O   0  0
    6.0010   -4.5950    0.0000 O   0  0
    2.5370   -1.5950    0.0000 O   0  0
   10.3310    4.9050    0.0000 O   0  0
    8.5990    4.9050    0.0000 O   0  0
    4.2690   -4.5950    0.0000 C   0  0  1  0  0  0
    3.4030   -4.0950    0.0000 C   0  0  2  0  0  0
    5.1350   -4.0950    0.0000 C   0  0  2  0  0  0
    3.4030   -3.0950    0.0000 C   0  0  1  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  1  0  0  0
    2.5370   -2.5950    0.0000 C   0  0
    6.0010   -1.5950    0.0000 C   0  0
    6.8670   -1.0950    0.0000 C   0  0
    6.8670   -0.0950    0.0000 C   0  0
    7.7330    0.4050    0.0000 C   0  0
    7.7330    1.4050    0.0000 C   0  0
    8.5990    1.9050    0.0000 C   0  0
    8.5990    2.9050    0.0000 C   0  0
    9.4650    3.4050    0.0000 C   0  0
    9.4650    4.4050    0.0000 C   0  0
   10.3310    5.9050    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
 13  2  1  1
  2 15  1  0
  9  3  1  1
 10  4  1  1
 11  5  1  6
  6 14  1  0
  7 23  1  0
  7 24  1  0
  8 23  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04680

> <Synonyms>
GALACTOSE GREASE

> <Origin>
Drug

> <PreferredName>
GALACTOSE GREASE

> <Canonical_Smiles>
COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
38510

> <Molecular_Formula>
C16H30O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.19407

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
    6.8670   -0.5950    0.0000 O   0  0
    5.1350   -0.5950    0.0000 O   0  0
    6.0010    1.9050    0.0000 O   0  0
    8.5990    0.4050    0.0000 O   0  0
    6.8670   -2.5950    0.0000 O   0  0
    5.1350   -3.5950    0.0000 O   0  0
    8.5990    2.4050    0.0000 O   0  0
    3.4030   -2.5950    0.0000 O   0  0
    6.8670    3.4050    0.0000 O   0  0
    4.2690    0.9050    0.0000 O   0  0
    2.5370   -1.0950    0.0000 O   0  0
    6.8670    0.4050    0.0000 C   0  0  1  0  0  0
    7.7330    0.9050    0.0000 C   0  0  1  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  2  0  0  0
    6.0010    0.9050    0.0000 C   0  0  1  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  1  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  2  0  0  0
    7.7330    1.9050    0.0000 C   0  0  2  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  2  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  1  0  0  0
    6.8670    2.4050    0.0000 C   0  0  1  0  0  0
    5.1350    0.4050    0.0000 C   0  0
    3.4030   -0.5950    0.0000 C   0  0
    6.0010    3.9050    0.0000 C   0  0
 12  1  1  6
 14  1  1  1
  2 14  1  0
  2 20  1  0
  3 15  1  0
  3 21  1  0
 13  4  1  1
 16  5  1  6
 17  6  1  1
 18  7  1  6
 19  8  1  1
 21  9  1  1
  9 24  1  0
 10 22  1  0
 11 23  1  0
 12 13  1  0
 12 15  1  0
 13 18  1  0
 14 16  1  0
 15 22  1  1
 16 17  1  0
 17 19  1  0
 18 21  1  0
 19 20  1  0
 20 23  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04681

> <Synonyms>
BETA-METHYLLACTOSIDE

> <Origin>
Drug

> <PreferredName>
BETA-METHYLLACTOSIDE

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <MMDid>
38511

> <Molecular_Formula>
C13H24O11

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.131865

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    7.7330    1.4720    0.0000 O   0  0
    6.0010   -0.5280    0.0000 O   0  0
    5.1350   -3.0280    0.0000 O   0  0
    3.4030   -5.0280    0.0000 O   0  0
    2.5370   -7.5280    0.0000 O   0  0
    7.7330    5.4720    0.0000 C   0  0
    8.5990    6.9720    0.0000 C   0  0
    7.7330    6.4720    0.0000 C   0  0
    7.7330    4.4720    0.0000 C   0  0
    6.7330    5.4720    0.0000 C   0  0
    8.7330    5.4720    0.0000 C   0  0
    9.0990    6.1060    0.0000 C   0  0
    8.0990    7.8380    0.0000 C   0  0
    9.4650    7.4720    0.0000 C   0  0
    8.5990    3.9720    0.0000 C   0  0
    6.8670    3.9720    0.0000 C   0  0
    8.5990    2.9720    0.0000 C   0  0
    6.8670    2.9720    0.0000 C   0  0
    7.7330    2.4720    0.0000 C   0  0
    6.8670    0.9720    0.0000 C   0  0
    6.8670   -0.0280    0.0000 C   0  0
    6.0010   -1.5280    0.0000 C   0  0
    5.1350   -2.0280    0.0000 C   0  0
    4.2690   -3.5280    0.0000 C   0  0
    4.2690   -4.5280    0.0000 C   0  0
    3.4030   -6.0280    0.0000 C   0  0
    2.5370   -6.5280    0.0000 C   0  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7  8  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  9 15  2  0
  9 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04682

> <Synonyms>
Octylphenoxy polyethoxyethanol

> <Origin>
Drug

> <PreferredName>
Octylphenoxy polyethoxyethanol

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCO)cc1

> <MMDid>
38512

> <Molecular_Formula>
C22H38O5

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.271925

$$$$

  SciTegic01210911002D

 51 50  0  0  1  0            999 V2000
    6.8670   -2.8100    0.0000 P   0  0
   10.3310   -2.8100    0.0000 O   0  0
   10.3310   -0.8100    0.0000 O   0  0
    7.7330   -2.3100    0.0000 O   0  0
   11.1970   -1.3100    0.0000 O   0  0
    9.4650    0.6900    0.0000 O   0  0
    6.0010   -3.3100    0.0000 O   0  0
    6.3670   -1.9440    0.0000 O   0  0
    7.3670   -3.6760    0.0000 O   0  0
    4.2690   -4.3100    0.0000 O   0  0
    2.5370   -3.3100    0.0000 O   0  0
   12.0630    3.1900    0.0000 C   0  0
   12.9290    3.6900    0.0000 C   0  0
   14.6610   -2.3100    0.0000 C   0  0
   18.1250    6.6900    0.0000 C   0  0
   17.2590    6.1900    0.0000 C   0  0
   15.5270   -2.8100    0.0000 C   0  0
   12.0630    2.1900    0.0000 C   0  0
   13.7950   -2.8100    0.0000 C   0  0
   12.9290    4.6900    0.0000 C   0  0
   18.9910    6.1900    0.0000 C   0  0
   16.3930    6.6900    0.0000 C   0  0
   16.3930   -2.3100    0.0000 C   0  0
   12.9290   -2.3100    0.0000 C   0  0
   11.1970    1.6900    0.0000 C   0  0
   13.7950    5.1900    0.0000 C   0  0
   19.8570    6.6900    0.0000 C   0  0
   15.5270    6.1900    0.0000 C   0  0
   17.2590   -2.8100    0.0000 C   0  0
   12.0630   -2.8100    0.0000 C   0  0
   11.1970    0.6900    0.0000 C   0  0
   20.7240    6.1900    0.0000 C   0  0
   13.7950    6.1900    0.0000 C   0  0
   14.6610    6.6900    0.0000 C   0  0
   19.8570   -4.3100    0.0000 C   0  0
   19.8570   -5.3100    0.0000 C   0  0
   18.9910   -3.8100    0.0000 C   0  0
   18.1250   -2.3100    0.0000 C   0  0
    9.4650   -2.3100    0.0000 C   0  0  2  0  0  0
   20.7240   -5.8100    0.0000 C   0  0
   18.9910   -2.8100    0.0000 C   0  0
   11.1970   -2.3100    0.0000 C   0  0
   10.3310    0.1900    0.0000 C   0  0
    9.4650   -1.3100    0.0000 C   0  0
   21.5900    6.6900    0.0000 C   0  0
   20.7240   -6.8100    0.0000 C   0  0
    8.5990   -2.8100    0.0000 C   0  0
   21.5900   -7.3100    0.0000 C   0  0
    5.1350   -2.8100    0.0000 C   0  0
    4.2690   -3.3100    0.0000 C   0  0  1  0  0  0
    3.4030   -2.8100    0.0000 C   0  0
  1  4  1  0
  1  7  1  6
  1  8  1  1
  1  9  2  0
  2 39  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 47  1  0
  5 42  2  0
  6 43  2  0
  7 49  1  0
 50 10  1  6
 11 51  1  0
 12 13  1  0
 12 18  1  0
 13 20  1  0
 14 17  1  0
 14 19  1  0
 15 16  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 25  1  0
 19 24  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 33  1  0
 27 32  1  0
 28 34  1  0
 29 38  1  0
 30 42  1  0
 31 43  1  0
 32 45  1  0
 33 34  2  0
 35 36  1  0
 35 37  1  0
 36 40  1  0
 37 41  1  0
 38 41  2  0
 39 44  1  0
 39 47  1  1
 40 46  1  0
 46 48  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04683

> <Synonyms>
(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE

> <Origin>
Drug

> <PreferredName>
(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
38513

> <Molecular_Formula>
C40H75O10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.509787

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    8.5990   -0.2500    0.0000 N   0  0
    2.5370    0.2500    0.0000 N   0  0
   14.6610    0.2500    0.0000 N   0  0
    6.8670   -0.2500    0.0000 C   0  0
   10.3310   -0.2500    0.0000 C   0  0
    6.0010    0.2500    0.0000 C   0  0
   11.1970    0.2500    0.0000 C   0  0
    7.7330    0.2500    0.0000 C   0  0
    9.4650    0.2500    0.0000 C   0  0
    5.1350   -0.2500    0.0000 C   0  0
   12.0630   -0.2500    0.0000 C   0  0
    4.2690    0.2500    0.0000 C   0  0
   12.9290    0.2500    0.0000 C   0  0
    3.4030   -0.2500    0.0000 C   0  0
   13.7950   -0.2500    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2 14  1  0
  3 15  1  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04684

> <Synonyms>
BIS(HEXAMETHYLENE)TRIAMINE

> <Origin>
Drug

> <PreferredName>
BIS(HEXAMETHYLENE)TRIAMINE

> <Canonical_Smiles>
NCCCCCCNCCCCCCN

> <MMDid>
38514

> <Molecular_Formula>
C12H29N3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.236147

$$$$

  SciTegic01210911002D

 35 39  0  0  1  0            999 V2000
    2.6440   -1.5560    0.0000 F   0  0
    4.5410    0.2040    0.0000 O   0  0
    5.8140   -1.4510    0.0000 O   0  0
    2.0000    1.7920    0.0000 O   0  0
    3.7320    4.7920    0.0000 O   0  0
    3.7320    1.7920    0.0000 N   0  0
    2.8660    3.2920    0.0000 N   0  0
    4.2320   -0.7470    0.0000 C   0  0  1  0  0  0
    3.2320   -0.7470    0.0000 C   0  0  2  0  0  0
    2.9230    0.2040    0.0000 C   0  0
    3.7320    0.7920    0.0000 C   0  0  1  0  0  0
    4.8200   -1.5560    0.0000 C   0  0
    6.4020   -2.2600    0.0000 C   0  0
    5.5930   -2.8480    0.0000 C   0  0
    7.2110   -1.6730    0.0000 C   0  0
    6.9900   -3.0690    0.0000 C   0  0
    2.8660    2.2920    0.0000 C   0  0
    4.5980    2.2920    0.0000 C   0  0
    4.6800   -2.4410    0.0000 C   0  0
    7.1070   -0.6780    0.0000 C   0  0
    7.9840   -2.9650    0.0000 C   0  0
    5.6980   -3.8430    0.0000 C   0  0
    8.1250   -2.0790    0.0000 C   0  0
    6.5830   -3.9830    0.0000 C   0  0
    4.5980    3.2920    0.0000 C   0  0
    3.7320    3.7920    0.0000 C   0  0
    3.8710   -3.0290    0.0000 C   0  0
    7.9160   -0.0900    0.0000 C   0  0
    8.5720   -3.7740    0.0000 C   0  0
    4.8890   -4.4300    0.0000 C   0  0
    8.9340   -1.4920    0.0000 C   0  0
    7.1710   -4.7920    0.0000 C   0  0
    3.9750   -4.0240    0.0000 C   0  0
    8.8290   -0.4970    0.0000 C   0  0
    8.1660   -4.6870    0.0000 C   0  0
  9  1  1  1
  2  8  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 17  2  0
  5 26  2  0
 11  6  1  6
  6 17  1  0
  6 18  1  0
  7 17  1  0
  7 26  1  0
  8  9  1  0
  8 12  1  6
  9 10  1  0
 10 11  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 14 19  2  0
 14 22  1  0
 15 20  2  0
 15 23  1  0
 16 21  2  0
 16 24  1  0
 18 25  2  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  2  0
 23 31  2  0
 24 32  2  0
 25 26  1  0
 27 33  2  0
 28 34  2  0
 29 35  2  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04685

> <Synonyms>
1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

> <Origin>
Drug

> <PreferredName>
1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

> <Canonical_Smiles>
F[C@H]1C[C@@H](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O

> <MMDid>
38515

> <Molecular_Formula>
C28H25FN2O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.1798362

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    2.5370   -0.8090    0.0000 O   0  0
    3.7810   -2.3630    0.0000 O   0  0
    5.4760   -2.0030    0.0000 O   0  0
    5.3740    2.4760    0.0000 N   0  0
    5.8520    0.5270    0.0000 C   0  0  1  0  0  0
    6.1100    1.4930    0.0000 C   0  0  1  0  0  0
    4.3160   -0.7160    0.0000 C   0  0  2  0  0  0
    7.6840   -0.2320    0.0000 C   0  0
    7.9420    0.7340    0.0000 C   0  0
    3.5080    0.6850    0.0000 C   0  0
    3.4030   -0.3090    0.0000 C   0  0  2  0  0  0
    4.8740    3.3420    0.0000 C   0  0
    4.5240   -1.6940    0.0000 C   0  0
    3.9890   -3.3420    0.0000 C   0  0
 11  1  1  1
  2 13  1  0
  2 14  1  0
  3 13  2  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  1
  6 10  1  0
  7 11  1  0
  7 13  1  1
  8  9  1  0
 10 11  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04688

> <Synonyms>
ECGONINE METHYL ESTER

> <Origin>
Drug

> <PreferredName>
ECGONINE METHYL ESTER

> <Canonical_Smiles>
COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C

> <MMDid>
38516

> <Molecular_Formula>
C10H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
199.120844

$$$$

  SciTegic01210911002D

 39 43  0  0  0  0            999 V2000
   11.2150   -0.7700    0.0000 O   0  0
    7.7510   -0.7700    0.0000 O   0  0
   16.4730    2.2540    0.0000 O   0  0
    2.6070    3.1420    0.0000 O   0  0
    2.2500    1.4470    0.0000 O   0  0
    4.2060    1.0350    0.0000 N   0  0
   12.9470   -0.7700    0.0000 C   0  0
   13.8130   -0.2700    0.0000 C   0  0
   12.9470   -1.7700    0.0000 C   0  0
   13.8130    0.7300    0.0000 C   0  0
   12.0810   -0.2700    0.0000 C   0  0
   12.0810   -2.2700    0.0000 C   0  0
   12.9470    1.2300    0.0000 C   0  0
   14.7070   -0.8050    0.0000 C   0  0
   12.0810    0.7300    0.0000 C   0  0
   14.7070    1.2650    0.0000 C   0  0
    5.1530    0.7300    0.0000 C   0  0
   15.6130    0.7510    0.0000 C   0  0
   10.3490   -0.2700    0.0000 C   0  0
    5.1530   -0.2700    0.0000 C   0  0
    9.4830   -0.7700    0.0000 C   0  0
   15.6130   -0.2910    0.0000 C   0  0
    8.6170   -0.2700    0.0000 C   0  0
   12.0810   -3.2700    0.0000 C   0  0
    6.8850   -0.2700    0.0000 C   0  0
    6.0190   -0.7700    0.0000 C   0  0
    4.2060   -0.5750    0.0000 C   0  0
    3.6230    0.2300    0.0000 C   0  0
    6.0190    1.2300    0.0000 C   0  0
    3.8960    1.9850    0.0000 C   0  0
    6.8850    0.7300    0.0000 C   0  0
   16.4770    1.2540    0.0000 C   0  0
   17.3450    0.7580    0.0000 C   0  0
    2.9170    2.1920    0.0000 C   0  0
   18.2090    1.2610    0.0000 C   0  0
   17.3490   -0.2420    0.0000 C   0  0
   19.0770    0.7640    0.0000 C   0  0
   18.2170   -0.7390    0.0000 C   0  0
   19.0810   -0.2360    0.0000 C   0  0
  1 11  1  0
  1 19  1  0
  2 23  1  0
  2 25  1  0
  3 32  2  0
  4 34  1  0
  5 34  2  0
  6 17  1  0
  6 28  1  0
  6 30  1  0
  7  8  1  0
  7  9  1  0
  7 11  2  0
  8 10  2  0
  8 14  1  0
  9 12  1  0
 10 13  1  0
 10 16  1  0
 11 15  1  0
 12 24  1  0
 13 15  2  0
 14 22  2  0
 16 18  2  0
 17 20  2  0
 17 29  1  0
 18 22  1  0
 18 32  1  0
 19 21  1  0
 20 26  1  0
 20 27  1  0
 21 23  1  0
 25 26  2  0
 25 31  1  0
 27 28  2  0
 29 31  2  0
 30 34  1  0
 32 33  1  0
 33 35  2  0
 33 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04689

> <Synonyms>
2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

> <Origin>
Drug

> <PreferredName>
2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

> <Canonical_Smiles>
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc4cc(ccc14)C(=O)c5ccccc5

> <MMDid>
38517

> <Molecular_Formula>
C33H31NO5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.220224

$$$$

  SciTegic01210911002D

 40 41  0  0  1  0            999 V2000
    3.0780   -1.1350    0.0000 O   0  0
    5.9310   -1.7500    0.0000 O   0  0
   12.8600   -1.7500    0.0000 O   0  0
    9.3950   -2.7500    0.0000 O   0  0
    5.9310    3.2500    0.0000 O   0  0
   11.9940   -0.2500    0.0000 O   0  0
    7.6630    3.2500    0.0000 O   0  0
    2.6170    0.5860    0.0000 N   0  0
    6.7970   -0.2500    0.0000 N   0  0
    8.5290   -1.2500    0.0000 N   0  0
   11.1280   -1.7500    0.0000 N   0  0
    4.1990    0.2500    0.0000 C   0  0  1  0  0  0
    4.0950    1.2440    0.0000 C   0  0
    5.0650   -0.2500    0.0000 C   0  0
    3.1170    1.4520    0.0000 C   0  0
    5.9310    0.2500    0.0000 C   0  0
    3.2860   -0.1570    0.0000 C   0  0
    5.9310    1.2500    0.0000 C   0  0
    7.6630   -1.7500    0.0000 C   0  0  2  0  0  0
    6.7970   -1.2500    0.0000 C   0  0
   10.2620   -1.2500    0.0000 C   0  0  1  0  0  0
   10.2620   -0.2500    0.0000 C   0  0
    9.3950   -1.7500    0.0000 C   0  0
    7.6630   -2.7500    0.0000 C   0  0
    6.7970    1.7500    0.0000 C   0  0
    9.3950    0.2500    0.0000 C   0  0
   11.1280    0.2500    0.0000 C   0  0
    8.5290   -3.2500    0.0000 C   0  0
    6.7970   -3.2500    0.0000 C   0  0
   13.7260   -1.2500    0.0000 C   0  0
   11.9940   -1.2500    0.0000 C   0  0
    6.7970    2.7500    0.0000 C   0  0
    8.5290   -4.2500    0.0000 C   0  0
    6.7970   -4.2500    0.0000 C   0  0
   13.2260   -0.3840    0.0000 C   0  0
   14.2260   -2.1160    0.0000 C   0  0
   14.5920   -0.7500    0.0000 C   0  0
    7.6630   -4.7500    0.0000 C   0  0
    5.9310    4.2500    0.0000 C   0  0
    5.0650    4.7500    0.0000 C   0  0
  1 17  2  0
  2 20  2  0
  3 30  1  0
  3 31  1  0
  4 23  2  0
  5 32  1  0
  5 39  1  0
  6 31  2  0
  7 32  2  0
  8 15  1  0
  8 17  1  0
  9 16  1  0
  9 20  1  0
 19 10  1  1
 10 23  1  0
 21 11  1  6
 11 31  1  0
 12 13  1  0
 12 14  1  1
 12 17  1  0
 13 15  1  0
 14 16  1  0
 16 18  1  0
 18 25  2  0
 19 20  1  0
 19 24  1  0
 21 22  1  0
 21 23  1  0
 22 26  1  0
 22 27  1  0
 24 28  2  0
 24 29  1  0
 25 32  1  0
 28 33  1  0
 29 34  2  0
 30 35  1  0
 30 36  1  0
 30 37  1  0
 33 38  2  0
 34 38  1  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04692

> <Synonyms>
(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

> <Origin>
Drug

> <PreferredName>
(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

> <Canonical_Smiles>
CCOC(=O)\C=C\C(C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2

> <MMDid>
38518

> <Molecular_Formula>
C29H42N4O7

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.305351

$$$$

  SciTegic01210911002D

 20 23  0  0  1  0            999 V2000
    8.6500    2.1770    0.0000 O   0  0
    2.0000   -2.1310    0.0000 O   0  0
    6.5270   -0.5780    0.0000 C   0  0  2  0  0  0
    5.6610   -0.0780    0.0000 C   0  0  1  0  0  0
    7.3930   -0.0780    0.0000 C   0  0  1  0  0  0
    7.3930    0.9220    0.0000 C   0  0  2  0  0  0
    4.7510   -0.5850    0.0000 C   0  0  2  0  0  0
    4.7430   -1.6270    0.0000 C   0  0  1  0  0  0
    5.6610    0.9220    0.0000 C   0  0
    6.5430   -1.6200    0.0000 C   0  0
    6.5270    1.4220    0.0000 C   0  0
    8.3390   -0.3830    0.0000 C   0  0
    5.6450   -2.1480    0.0000 C   0  0
    3.8240   -0.0210    0.0000 C   0  0
    8.3390    1.2260    0.0000 C   0  0
    8.9230    0.4220    0.0000 C   0  0
    3.8080   -2.1770    0.0000 C   0  0
    7.3930    1.9220    0.0000 C   0  0
    2.8760   -0.5490    0.0000 C   0  0
    2.8680   -1.6340    0.0000 C   0  0
  1 15  2  0
  2 20  2  0
  3  4  1  0
  3  5  1  0
  3 10  1  6
  4  7  1  0
  4  9  1  1
  5  6  1  0
  5 12  1  1
  6 11  1  6
  6 15  1  0
  6 18  1  1
  7  8  1  0
  7 14  1  6
  8 13  1  0
  8 17  1  1
  9 11  1  0
 10 13  1  0
 12 16  1  0
 14 19  1  0
 15 16  1  0
 17 20  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04693

> <Synonyms>
(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE

> <Origin>
Drug

> <PreferredName>
(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O

> <MMDid>
38519

> <Molecular_Formula>
C18H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.19328

$$$$

  SciTegic01210911002D

 18 18  0  0  1  0            999 V2000
    4.2690   -3.3100    0.0000 F   0  0
    5.1350   -0.8100    0.0000 O   0  0
    2.5370   -0.3100    0.0000 O   0  0
    2.5370   -2.3100    0.0000 O   0  0
    3.4030    1.1900    0.0000 O   0  0
    6.0010    0.6900    0.0000 O   0  0
    6.8670   -1.8100    0.0000 O   0  0
    6.0010    2.6900    0.0000 O   0  0
    6.0010   -3.3100    0.0000 O   0  0
    4.2690   -0.3100    0.0000 C   0  0  2  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  1  0  0  0
    3.4030   -1.8100    0.0000 C   0  0  2  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  2  0  0  0
    4.2690    0.6900    0.0000 C   0  0  1  0  0  0
    5.1350   -1.8100    0.0000 C   0  0  1  0  0  0
    5.1350    1.1900    0.0000 C   0  0  1  0  0  0
    6.0010   -2.3100    0.0000 C   0  0
    5.1350    2.1900    0.0000 C   0  0
 13  1  1  6
 10  2  1  6
  2 15  1  0
 11  3  1  1
 12  4  1  6
 14  5  1  6
 16  6  1  1
  7 17  1  0
  8 18  1  0
  9 17  2  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  6
 16 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04694

> <Synonyms>
2,6-anhydro-3-deoxy-3-fluoronononic acid

> <Origin>
Drug

> <PreferredName>
2,6-anhydro-3-deoxy-3-fluoronononic acid

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C@H]1O)C(=O)O

> <MMDid>
38520

> <Molecular_Formula>
C9H15FO8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.0750982

$$$$

  SciTegic01210911002D

 24 23  0  0  1  0            999 V2000
   12.3920   -0.6420    0.0000 S   0  0
   13.2580   -0.1420    0.0000 P   0  0
   14.9900   -0.1420    0.0000 P   0  0
   14.1240    0.3580    0.0000 O   0  0
   12.7580    0.7240    0.0000 O   0  0
   13.7580   -1.0080    0.0000 O   0  0
   15.8560   -0.6420    0.0000 O   0  0
   15.4900    0.7240    0.0000 O   0  0
   14.4900   -1.0080    0.0000 O   0  0
    8.0620   -0.1420    0.0000 C   0  0
    8.9280   -0.6420    0.0000 C   0  0
    5.4640   -0.6420    0.0000 C   0  0
    6.3300   -0.1420    0.0000 C   0  0
    7.1960   -0.6420    0.0000 C   0  0
    4.5980   -0.1420    0.0000 C   0  0
    9.7940   -0.1420    0.0000 C   0  0
    6.3300    0.8580    0.0000 C   0  0
    3.7320   -0.6420    0.0000 C   0  0
   10.6600   -0.6420    0.0000 C   0  0
    9.7940    0.8580    0.0000 C   0  0
    2.8660   -0.1420    0.0000 C   0  0
   11.5260   -0.1420    0.0000 C   0  0
    2.0000   -0.6420    0.0000 C   0  0
    2.8660    0.8580    0.0000 C   0  0
  1  2  1  0
  1 22  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  0
  3  9  2  0
 10 11  1  0
 10 14  1  0
 11 16  1  0
 12 13  1  0
 12 15  1  0
 13 14  2  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 18 21  2  0
 19 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04695

> <Synonyms>
FARNESYL THIOPYROPHOSPHATE

> <Origin>
Drug

> <PreferredName>
FARNESYL THIOPYROPHOSPHATE

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CSP(=O)(O)OP(=O)(O)O)\C)\C)C

> <MMDid>
38521

> <Molecular_Formula>
C15H28O6P2S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.108185

$$$$

  SciTegic01210911002D

 31 35  0  0  0  0            999 V2000
    8.5370    2.6130    0.0000 Br  0  0
    3.3100   -1.7730    0.0000 Br  0  0
    8.0540   -4.1100    0.0000 Cl  0  0
    7.1760    0.4590    0.0000 O   0  0
    8.9080    0.4590    0.0000 O   0  0
    7.0050    3.8980    0.0000 O   0  0
    2.3100   -0.0410    0.0000 O   0  0
    6.3100   -0.0410    0.0000 C   0  0
    6.3100   -1.0410    0.0000 C   0  0
    7.1760   -1.5410    0.0000 C   0  0
    6.4840    0.9440    0.0000 C   0  0
    5.3100   -0.0410    0.0000 C   0  0
    8.0420   -1.0410    0.0000 C   0  0
    7.1600   -2.5820    0.0000 C   0  0
    5.4500   -1.5360    0.0000 C   0  0
    8.0420   -0.0410    0.0000 C   0  0
    6.2830   -3.0450    0.0000 C   0  0
    7.4230    1.2860    0.0000 C   0  0
    4.8100   -0.9070    0.0000 C   0  0
    5.7180    1.5870    0.0000 C   0  0
    4.8100    0.8250    0.0000 C   0  0
    5.4370   -2.5270    0.0000 C   0  0
    8.9520   -1.5480    0.0000 C   0  0
    8.0580   -3.1100    0.0000 C   0  0
    8.9600   -2.5900    0.0000 C   0  0
    7.5970    2.2710    0.0000 C   0  0
    3.8100   -0.9070    0.0000 C   0  0
    5.8910    2.5710    0.0000 C   0  0
    3.8100    0.8250    0.0000 C   0  0
    6.8310    2.9130    0.0000 C   0  0
    3.3100   -0.0410    0.0000 C   0  0
  1 26  1  0
  2 27  1  0
  3 24  1  0
  4  8  1  0
  4 16  1  0
  5 16  2  0
  6 30  1  0
  7 31  1  0
  8  9  1  0
  8 11  1  0
  8 12  1  0
  9 10  1  0
  9 15  2  0
 10 13  2  0
 10 14  1  0
 11 18  2  0
 11 20  1  0
 12 19  2  0
 12 21  1  0
 13 16  1  0
 13 23  1  0
 14 17  1  0
 14 24  2  0
 15 22  1  0
 17 22  2  0
 18 26  1  0
 19 27  1  0
 20 28  2  0
 21 29  2  0
 23 25  2  0
 24 25  1  0
 26 30  2  0
 27 31  2  0
 28 30  1  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04696

> <Synonyms>
4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN

> <Origin>
Drug

> <PreferredName>
4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN

> <Canonical_Smiles>
Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5

> <MMDid>
38522

> <Molecular_Formula>
C24H13Br2ClO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.88691291

$$$$

  SciTegic01210911002D

 55 58  0  0  1  0            999 V2000
   10.6510   -0.7760    0.0000 O   0  0
   10.6510   -1.7760    0.0000 O   0  0
    9.3100    0.5650    0.0000 O   0  0
    6.8100    3.1630    0.0000 O   0  0
    9.3100    5.7610    0.0000 O   0  0
    3.8100    1.4310    0.0000 O   0  0
   11.5170    0.7240    0.0000 N   0  0
   12.3830   -1.7760    0.0000 N   0  0
    9.3100    2.2970    0.0000 N   0  0
   10.6510   -6.7760    0.0000 N   0  0
    8.3100    4.0290    0.0000 N   0  0
   11.5170   -8.2760    0.0000 N   0  0
    9.7850   -8.2760    0.0000 N   0  0
    7.8100    6.6270    0.0000 N   0  0
    3.8100    6.6270    0.0000 N   0  0
    3.8100    8.3590    0.0000 N   0  0
    2.3100    7.4930    0.0000 N   0  0
   14.1150   -0.7760    0.0000 C   0  0
   13.2490   -0.2760    0.0000 C   0  0
   12.3830   -0.7760    0.0000 C   0  0  2  0  0  0
   14.1150   -1.7760    0.0000 C   0  0
   14.9810   -0.2760    0.0000 C   0  0
   11.5170   -3.2760    0.0000 C   0  0
   11.5170   -5.2760    0.0000 C   0  0
   14.9810   -2.2760    0.0000 C   0  0
   15.8470   -0.7760    0.0000 C   0  0
   12.3830   -3.7760    0.0000 C   0  0
   10.6510   -3.7760    0.0000 C   0  0
   12.3830   -4.7760    0.0000 C   0  0
   10.6510   -4.7760    0.0000 C   0  0
   15.8470   -1.7760    0.0000 C   0  0
   10.8100    1.4310    0.0000 C   0  0  1  0  0  0
   11.5170   -0.2760    0.0000 C   0  0
   12.2240    1.4310    0.0000 C   0  0
   11.5170    2.1380    0.0000 C   0  0
   11.5170   -2.2760    0.0000 C   0  0
   11.5170   -6.2760    0.0000 C   0  0
    9.8100    1.4310    0.0000 C   0  0
    8.3100    2.2970    0.0000 C   0  0  2  0  0  0
    7.8100    1.4310    0.0000 C   0  0
   10.6510   -7.7760    0.0000 C   0  0
    7.8100    3.1630    0.0000 C   0  0
    6.8100    1.4310    0.0000 C   0  0
    7.8100    4.8950    0.0000 C   0  0  1  0  0  0
    6.8100    4.8950    0.0000 C   0  0
    6.3100    2.2970    0.0000 C   0  0
    6.3100    0.5650    0.0000 C   0  0
    6.3100    5.7610    0.0000 C   0  0
    8.3100    5.7610    0.0000 C   0  0
    5.3100    2.2970    0.0000 C   0  0
    5.3100    0.5650    0.0000 C   0  0
    5.3100    5.7610    0.0000 C   0  0
    4.8100    1.4310    0.0000 C   0  0
    4.8100    6.6270    0.0000 C   0  0
    3.3100    7.4930    0.0000 C   0  0
  1 33  2  0
  2 36  2  0
  3 38  2  0
  4 42  2  0
  5 49  2  0
  6 53  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 20  8  1  1
  8 36  1  0
  9 38  1  0
  9 39  1  0
 10 37  1  0
 10 41  2  0
 11 42  1  0
 44 11  1  1
 12 41  1  0
 13 41  1  0
 14 49  1  0
 15 54  1  0
 15 55  2  0
 16 55  1  0
 17 55  1  0
 18 19  1  0
 18 21  1  0
 18 22  1  0
 20 19  1  0
 20 33  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 23 28  1  0
 23 36  1  0
 24 29  1  0
 24 30  1  0
 24 37  1  0
 25 31  1  0
 26 31  1  0
 27 29  1  0
 28 30  1  0
 32 35  1  0
 32 38  1  6
 34 35  1  0
 39 40  1  6
 39 42  1  0
 40 43  1  0
 43 46  2  0
 43 47  1  0
 44 45  1  0
 44 49  1  0
 45 48  1  0
 46 50  1  0
 47 51  2  0
 48 52  1  0
 50 53  2  0
 51 53  1  0
 52 54  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04697

> <Synonyms>
TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

> <Origin>
Drug

> <PreferredName>
TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

> <Canonical_Smiles>
NC(=NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)C4CCC(CN=C(N)N)CC4)C(=O)N)N

> <MMDid>
38523

> <Molecular_Formula>
C38H61N11O6

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
11

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.480629

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    8.1960    0.4680    0.0000 S   0  0
    4.6660   -1.5560    0.0000 O   0  0
    4.6660    1.4440    0.0000 O   0  0
    8.7000   -0.3960    0.0000 O   0  0
    7.6930    1.3320    0.0000 O   0  0
    9.0600    0.9710    0.0000 N   0  0
   10.8400    0.8850    0.0000 N   0  0
   10.0370   -0.5200    0.0000 N   0  0
   11.5120    0.1440    0.0000 N   0  0
   11.0160   -0.7240    0.0000 N   0  0
    5.5320   -0.0560    0.0000 C   0  0
    7.3320   -0.0360    0.0000 C   0  0
    5.5320   -1.0560    0.0000 C   0  0
    6.4260    0.4780    0.0000 C   0  0
    3.8000   -0.0560    0.0000 C   0  0
    4.6660    0.4440    0.0000 C   0  0
    3.8000   -1.0560    0.0000 C   0  0
    7.3320   -1.0770    0.0000 C   0  0
    6.4260   -1.5910    0.0000 C   0  0
    2.9060    0.4780    0.0000 C   0  0
    2.9060   -1.5910    0.0000 C   0  0
    2.0000   -0.0360    0.0000 C   0  0
    2.0000   -1.0770    0.0000 C   0  0
    9.9280    0.4740    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  6  1  0
  1 12  1  0
  2 13  1  0
  2 17  1  0
  3 16  2  0
  6 24  1  0
  7  9  1  0
  7 24  2  0
  8 10  2  0
  8 24  1  0
  9 10  1  0
 11 13  1  0
 11 14  2  0
 11 16  1  0
 12 14  1  0
 12 18  2  0
 13 19  2  0
 15 16  1  0
 15 17  2  0
 15 20  1  0
 17 21  1  0
 18 19  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04698

> <Synonyms>
N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE

> <Origin>
Drug

> <PreferredName>
N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE

> <Canonical_Smiles>
O=C1c2ccccc2Oc3ccc(cc13)S(=O)(=O)Nc4nn[nH]n4

> <MMDid>
38524

> <Molecular_Formula>
C14H9N5O4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.037526

$$$$

  SciTegic01210911002D

 22 21  0  0  1  0            999 V2000
    5.1350   -2.9050    0.0000 S   0  0
    6.0010    0.5950    0.0000 O   0  0
    6.8670    0.0950    0.0000 O   0  0
    2.5370    3.5950    0.0000 O   0  0
    5.1350   -3.9050    0.0000 O   0  0
    4.2690    3.5950    0.0000 O   0  0
    4.2690   -2.4050    0.0000 O   0  0
   10.3310   -0.9050    0.0000 O   0  0
    9.4650   -2.4050    0.0000 O   0  0
    5.1350   -0.9050    0.0000 N   0  0
    7.7330   -1.4050    0.0000 N   0  0
    2.5370    1.5950    0.0000 N   0  0
    6.0010   -1.4050    0.0000 C   0  0  1  0  0  0
    4.2690    1.5950    0.0000 C   0  0
    4.2690    0.5950    0.0000 C   0  0
    3.4030    2.0950    0.0000 C   0  0  1  0  0  0
    6.0010   -2.4050    0.0000 C   0  0
    5.1350    0.0950    0.0000 C   0  0
    6.8670   -0.9050    0.0000 C   0  0
    3.4030    3.0950    0.0000 C   0  0
    8.5990   -0.9050    0.0000 C   0  0
    9.4650   -1.4050    0.0000 C   0  0
  1  5  1  0
  1  7  2  0
  1 17  1  0
  2 18  2  0
  3 19  2  0
  4 20  1  0
  6 20  2  0
  8 22  1  0
  9 22  2  0
 13 10  1  6
 10 18  1  0
 11 19  1  0
 11 21  1  0
 16 12  1  6
 13 17  1  0
 13 19  1  0
 14 15  1  0
 14 16  1  0
 15 18  1  0
 16 20  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04700

> <Synonyms>
GLUTATHIONE SULFINATE

> <Origin>
Drug

> <PreferredName>
GLUTATHIONE SULFINATE

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
38525

> <Molecular_Formula>
C10H17N3O8S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.073638

$$$$

  SciTegic01210911002D

 19 18  0  0  1  0            999 V2000
    8.9280   -0.6420    0.0000 S   0  0
    9.7940   -0.1420    0.0000 P   0  0
   11.5260   -0.1420    0.0000 P   0  0
   10.6600    0.3580    0.0000 O   0  0
    9.2940    0.7240    0.0000 O   0  0
   10.2940   -1.0080    0.0000 O   0  0
   12.3920   -0.6420    0.0000 O   0  0
   12.0260    0.7240    0.0000 O   0  0
   11.0260   -1.0080    0.0000 O   0  0
    5.4640   -0.6420    0.0000 C   0  0
    4.5980   -0.1420    0.0000 C   0  0
    6.3300   -0.1420    0.0000 C   0  0
    3.7320   -0.6420    0.0000 C   0  0
    7.1960   -0.6420    0.0000 C   0  0
    6.3300    0.8580    0.0000 C   0  0
    2.8660   -0.1420    0.0000 C   0  0
    8.0620   -0.1420    0.0000 C   0  0
    2.0000   -0.6420    0.0000 C   0  0
    2.8660    0.8580    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  2  4  1  0
  2  5  1  0
  2  6  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  0
  3  9  2  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04702

> <Synonyms>
S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

> <Origin>
Drug

> <PreferredName>
S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

> <Canonical_Smiles>
CC(=CCC\C(=C\CSP(=O)(O)OP(=O)(O)O)\C)C

> <MMDid>
38526

> <Molecular_Formula>
C10H20O6P2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.045585

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    3.1240   -0.1430    0.0000 S   0  0
    4.1240   -0.1430    0.0000 O   0  0
    2.1240   -0.1430    0.0000 O   0  0
    4.8720    3.8920    0.0000 O   0  0
    3.1240   -1.1430    0.0000 N   0  0
    2.6240   -3.3330    0.0000 N   0  0
    5.7900    2.3780    0.0000 N   0  0
    4.0240   -1.5770    0.0000 C   0  0
    2.2220   -1.5770    0.0000 C   0  0
    4.2470   -2.5520    0.0000 C   0  0
    2.0000   -2.5520    0.0000 C   0  0
    3.6240   -3.3330    0.0000 C   0  0
    3.1240    0.8570    0.0000 C   0  0
    3.9900    1.3570    0.0000 C   0  0
    2.2580    1.3570    0.0000 C   0  0
    3.9900    2.3570    0.0000 C   0  0
    4.8840    0.8230    0.0000 C   0  0
    2.2580    2.3570    0.0000 C   0  0
    3.1240    2.8570    0.0000 C   0  0
    4.8840    2.8920    0.0000 C   0  0
    5.7900    1.3360    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1 13  1  0
  4 20  2  0
  5  8  1  0
  5  9  1  0
  6 11  1  0
  6 12  1  0
  7 20  1  0
  7 21  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04707

> <Synonyms>
HYDROXYFASUDIL

> <Origin>
Drug

> <PreferredName>
HYDROXYFASUDIL

> <Canonical_Smiles>
O=C1NC=Cc2c1cccc2S(=O)(=O)N3CCCNCC3

> <MMDid>
38527

> <Molecular_Formula>
C14H17N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.099063

$$$$

  SciTegic01210911002D

 46 51  0  0  1  0            999 V2000
    7.2460   -1.3420    0.0000 O   0  0
    5.1040    1.7350    0.0000 O   0  0
    7.1330   -4.0330    0.0000 O   0  0
    4.5680    4.9260    0.0000 O   0  0
    4.0300    3.2790    0.0000 O   0  0
    2.0000    5.2390    0.0000 O   0  0
    5.4890    0.5570    0.0000 N   0  0
    5.7250    3.6360    0.0000 N   0  0
    6.7760   -5.7280    0.0000 N   0  0
    5.1760   -2.0110    0.0000 C   0  0  1  0  0  0
    6.4400    0.2470    0.0000 C   0  0  1  0  0  0
    5.7590   -2.8160    0.0000 C   0  0
    5.1760   -3.6210    0.0000 C   0  0  1  0  0  0
    5.4860   -1.0610    0.0000 C   0  0
    4.2290   -2.3160    0.0000 C   0  0
    6.7500    1.1970    0.0000 C   0  0
    6.4380   -0.7530    0.0000 C   0  0
    4.2290   -3.3160    0.0000 C   0  0
    7.4400    0.2450    0.0000 C   0  0
    4.9000   -0.2510    0.0000 C   0  0
    6.0820    1.9420    0.0000 C   0  0  1  0  0  0
    5.4860   -4.5710    0.0000 C   0  0
    6.3930    2.8920    0.0000 C   0  0  2  0  0  0
    3.3630   -1.8160    0.0000 C   0  0
    3.3630   -3.8160    0.0000 C   0  0
    7.9410    1.1100    0.0000 C   0  0
    7.3720    3.0980    0.0000 C   0  0
    2.4970   -2.3160    0.0000 C   0  0
    2.4970   -3.3160    0.0000 C   0  0
    6.4650   -4.7780    0.0000 C   0  0
    7.4430    1.9770    0.0000 C   0  0
    8.9410    1.1080    0.0000 C   0  0
    7.6820    4.0490    0.0000 C   0  0
    4.7750    3.9470    0.0000 C   0  0
    7.9440    2.8420    0.0000 C   0  0
    9.4430    1.9740    0.0000 C   0  0
    8.9440    2.8400    0.0000 C   0  0
    7.0140    4.7930    0.0000 C   0  0
    8.6610    4.2550    0.0000 C   0  0
    3.6180    5.2360    0.0000 C   0  0  1  0  0  0
    3.3110    6.1880    0.0000 C   0  0
    2.8080    4.6500    0.0000 C   0  0
    7.3250    5.7440    0.0000 C   0  0
    8.9710    5.2060    0.0000 C   0  0
    2.3110    6.1890    0.0000 C   0  0
    8.3040    5.9500    0.0000 C   0  0
  1 17  2  0
 21  2  1  6
  3 30  2  0
  4 34  1  0
 40  4  1  6
  5 34  2  0
  6 42  1  0
  6 45  1  0
  7 11  1  0
  7 20  1  0
 23  8  1  1
  8 34  1  0
  9 30  1  0
 10 12  1  0
 10 14  1  0
 10 15  1  6
 11 16  1  1
 11 17  1  0
 11 19  1  6
 12 13  1  0
 13 18  1  0
 13 22  1  6
 14 17  1  0
 14 20  2  0
 15 18  2  0
 15 24  1  0
 16 21  1  0
 18 25  1  0
 19 26  1  0
 21 23  1  0
 22 30  1  0
 23 27  1  0
 24 28  2  0
 25 29  2  0
 26 31  2  0
 26 32  1  0
 27 33  1  0
 28 29  1  0
 31 35  1  0
 32 36  2  0
 33 38  2  0
 33 39  1  0
 35 37  2  0
 36 37  1  0
 38 43  1  0
 39 44  2  0
 40 41  1  0
 40 42  1  0
 41 45  1  0
 43 46  2  0
 44 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04708

> <Synonyms>
(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

> <Origin>
Drug

> <PreferredName>
(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

> <Canonical_Smiles>
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16

> <MMDid>
38528

> <Molecular_Formula>
C37H41N3O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.299537

$$$$

  SciTegic01210911002D

 26 30  0  0  1  0            999 V2000
    7.4440   -1.4220    0.0000 O   0  0
    5.6890    1.6180    0.0000 O   0  0
    2.0000   -1.5390    0.0000 O   0  5
    2.8660   -3.0390    0.0000 O   0  0
    6.3300   -0.0390    0.0000 N   0  0
    2.8660   -2.0390    0.0000 N   0  3
    9.6370    1.2930    0.0000 C   0  0
    9.8960    2.2590    0.0000 C   0  0
    7.9050    0.2930    0.0000 C   0  0  1  0  0  0
    7.4050    1.1590    0.0000 C   0  0  2  0  0  0
   11.4690    0.5340    0.0000 C   0  0
    8.6590    3.1080    0.0000 C   0  0
   11.7280    1.5000    0.0000 C   0  0
    9.5250    3.6080    0.0000 C   0  0
    7.2380   -0.4440    0.0000 C   0  0
    6.4330    0.9500    0.0000 C   0  0
    5.4640   -0.5390    0.0000 C   0  0
    5.4640   -1.5390    0.0000 C   0  0
    4.5980   -0.0390    0.0000 C   0  0
    4.5980   -2.0390    0.0000 C   0  0
    3.7320   -0.5390    0.0000 C   0  0
    6.3740   -2.0450    0.0000 C   0  0
    3.7320   -1.5390    0.0000 C   0  0
    4.5820   -3.0800    0.0000 C   0  0
    6.3820   -3.0870    0.0000 C   0  0
    5.4800   -3.6080    0.0000 C   0  0
  1 15  2  0
  2 16  2  0
  3  6  1  0
  4  6  2  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 23  1  0
  9  7  1  6
  7 11  1  0
  7 12  1  0
 10  8  1  6
  8 13  1  0
  8 14  1  0
  9 10  1  0
  9 15  1  0
 10 16  1  0
 11 13  1  0
 12 14  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 18 22  1  0
 19 21  2  0
 20 23  2  0
 20 24  1  0
 21 23  1  0
 22 25  2  0
 24 26  2  0
 25 26  1  0
M  CHG  2   3  -1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04709

> <Synonyms>
(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE

> <Origin>
Drug

> <PreferredName>
(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(N2C(=O)[C@@H]3C4CCC(CC4)[C@@H]3C2=O)c5ccccc15

> <MMDid>
38529

> <Molecular_Formula>
C20H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.126658

$$$$

  SciTegic01210911002D

 44 45  0  0  1  0            999 V2000
    7.2830   -3.0620    0.0000 O   0  0
    8.1930   -0.2890    0.0000 O   0  0
    9.1870   -0.3930    0.0000 O   0  0
   12.7590    0.1020    0.0000 O   0  0
    3.4010    1.9570    0.0000 O   0  0
    3.2200    0.2340    0.0000 O   0  0
   13.3910   -3.4470    0.0000 O   0  0
   16.5560   -2.4060    0.0000 O   0  0
    5.5230   -3.3410    0.0000 N   0  0
    6.7920    0.7300    0.0000 N   0  0
    9.3680    1.3300    0.0000 N   0  0
   11.1760   -0.6020    0.0000 N   0  0
   13.5720   -1.7250    0.0000 N   0  0
   15.6430   -2.0000    0.0000 N   0  0
    6.0230   -1.8020    0.0000 C   0  0  2  0  0  0
    6.6100   -0.9930    0.0000 C   0  0
    5.0230   -1.8020    0.0000 C   0  0
    6.2040   -0.0800    0.0000 C   0  0  1  0  0  0
    4.7140   -2.7530    0.0000 C   0  0
    6.3320   -2.7530    0.0000 C   0  0
    8.3740    1.4340    0.0000 C   0  0  1  0  0  0
    7.9670    2.3480    0.0000 C   0  0
    7.7860    0.6250    0.0000 C   0  0
    8.5550    3.1560    0.0000 C   0  0
    5.2090    0.0250    0.0000 C   0  0
   10.7700    0.3110    0.0000 C   0  0  1  0  0  0
   11.3570    1.1200    0.0000 C   0  0
    9.7750    0.4160    0.0000 C   0  0
    8.1480    4.0700    0.0000 C   0  0
    9.5490    3.0520    0.0000 C   0  0
   12.3520    1.0160    0.0000 C   0  0
   10.9510    2.0340    0.0000 C   0  0
    4.8020    0.9380    0.0000 C   0  0
   12.1710   -0.7070    0.0000 C   0  0
   12.5780   -1.6200    0.0000 C   0  0  2  0  0  0
    3.8080    1.0430    0.0000 C   0  0
   11.9900   -2.4290    0.0000 C   0  0
   13.9790   -2.6380    0.0000 C   0  0
    2.4070    2.0610    0.0000 C   0  0
   14.9730   -2.7430    0.0000 C   0  0
    2.0000    2.9750    0.0000 C   0  0
   15.4730   -3.6090    0.0000 C   0  0
   16.4520   -3.4010    0.0000 C   0  0
   17.1950   -4.0700    0.0000 C   0  0
  1 20  2  0
  2 23  2  0
  3 28  2  0
  4 34  2  0
  5 36  1  0
  5 39  1  0
  6 36  2  0
  7 38  2  0
  8 14  1  0
  8 43  1  0
  9 19  1  0
  9 20  1  0
 18 10  1  1
 10 23  1  0
 21 11  1  6
 11 28  1  0
 26 12  1  6
 12 34  1  0
 13 35  1  0
 13 38  1  0
 14 40  2  0
 15 16  1  1
 15 17  1  0
 15 20  1  0
 16 18  1  0
 17 19  1  0
 18 25  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 24 29  1  0
 24 30  1  0
 25 33  2  0
 26 27  1  0
 26 28  1  0
 27 31  1  0
 27 32  1  0
 33 36  1  0
 34 35  1  0
 35 37  1  1
 38 40  1  0
 39 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04710

> <Synonyms>
(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

> <Origin>
Drug

> <PreferredName>
(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

> <Canonical_Smiles>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c2cc(C)on2)C(C)C

> <MMDid>
38530

> <Molecular_Formula>
C30H46N6O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.337714

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    2.5370    0.5950    0.0000 O   0  0
    2.5370   -1.4050    0.0000 O   0  0
    4.2690   -2.4050    0.0000 O   0  0
    3.4030    2.0950    0.0000 O   0  0
    5.1350    0.0950    0.0000 N   0  0
    6.0810   -1.2100    0.0000 N   0  0
    8.1650   -1.2710    0.0000 N   0  0
    4.2690    0.5950    0.0000 C   0  0  1  0  0  0
    3.4030    0.0950    0.0000 C   0  0  2  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  1  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  2  0  0  0
    5.1350   -0.9050    0.0000 C   0  0
    4.2690    1.5950    0.0000 C   0  0
    6.0810    0.4000    0.0000 C   0  0
    6.6650   -0.4050    0.0000 C   0  0
    7.6650   -0.4050    0.0000 C   0  0
    9.1650   -1.2710    0.0000 C   0  0
    9.6650   -0.4050    0.0000 C   0  0
    9.6650   -2.1370    0.0000 C   0  0
   10.6650   -0.4050    0.0000 C   0  0
   10.6650   -2.1370    0.0000 C   0  0
   11.1650   -1.2710    0.0000 C   0  0
  9  1  1  6
 10  2  1  1
 11  3  1  6
  4 13  1  0
  5  8  1  0
  5 12  1  0
  5 14  1  0
  6 12  2  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8  9  1  0
  8 13  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04712

> <Synonyms>
ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE

> <Origin>
Drug

> <PreferredName>
ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE

> <Canonical_Smiles>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12

> <MMDid>
38531

> <Molecular_Formula>
C15H19N3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.137557

$$$$

  SciTegic01210911002D

 13 13  0  0  1  0            999 V2000
    2.8660   -3.3100    0.0000 I   0  0
    4.5980    2.6900    0.0000 O   0  0
    2.8660    2.6900    0.0000 O   0  0
    4.5980    0.6900    0.0000 N   0  0
    2.8660    0.6900    0.0000 C   0  0
    3.7320    1.1900    0.0000 C   0  0  2  0  0  0
    2.8660   -0.3100    0.0000 C   0  0
    3.7320   -0.8100    0.0000 C   0  0
    2.0000   -0.8100    0.0000 C   0  0
    3.7320    2.1900    0.0000 C   0  0
    3.7320   -1.8100    0.0000 C   0  0
    2.0000   -1.8100    0.0000 C   0  0
    2.8660   -2.3100    0.0000 C   0  0
  1 13  1  0
  2 10  1  0
  3 10  2  0
  6  4  1  6
  5  6  1  0
  5  7  1  0
  6 10  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04713

> <Synonyms>
4-IODOPHENYLALANINE

> <Origin>
Drug

> <PreferredName>
4-IODOPHENYLALANINE

> <Canonical_Smiles>
N[C@H](Cc1ccc(I)cc1)C(=O)O

> <MMDid>
38532

> <Molecular_Formula>
C9H10INO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.975622

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
   11.5220    0.8400    0.0000 O   0  0
    4.7320   -0.5340    0.0000 N   0  0
    7.3300   -1.0340    0.0000 N   0  0
    6.4640   -0.5340    0.0000 N   0  0
    8.2760   -2.3390    0.0000 N   0  0
    3.0000   -0.5340    0.0000 C   0  0
    2.5000    0.3320    0.0000 C   0  0
    2.0000   -0.5340    0.0000 C   0  0
    3.8660   -1.0340    0.0000 C   0  0
    5.5980   -1.0340    0.0000 C   0  0
    5.5980   -2.0340    0.0000 C   0  0
    7.3300   -2.0340    0.0000 C   0  0
    8.2760   -0.7300    0.0000 C   0  0
    6.4640   -2.5340    0.0000 C   0  0
    8.5870    0.2210    0.0000 C   0  0
    8.8600   -1.5340    0.0000 C   0  0
    9.5660    0.4270    0.0000 C   0  0
    7.9190    0.9650    0.0000 C   0  0
    9.8760    1.3780    0.0000 C   0  0
    8.2300    1.9160    0.0000 C   0  0
    9.2080    2.1220    0.0000 C   0  0
   10.8550    1.5840    0.0000 C   0  0
   11.1650    2.5340    0.0000 C   0  0
  1 22  2  0
  2  9  1  0
  2 10  1  0
  3  4  1  0
  3 12  1  0
  3 13  1  0
  4 10  2  0
  5 12  2  0
  5 16  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7  8  1  0
 10 11  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04715

> <Synonyms>
IMIDAZOPYRIDAZIN 1

> <Origin>
Drug

> <PreferredName>
IMIDAZOPYRIDAZIN 1

> <Canonical_Smiles>
CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23

> <MMDid>
38533

> <Molecular_Formula>
C18H18N4O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.148061

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    8.0940    1.3330    0.0000 F   0  0
    5.4520    2.8400    0.0000 O   0  0
    4.3550   -1.6630    0.0000 N   0  0
    2.9610   -0.8580    0.0000 N   0  0
    3.6820    2.8780    0.0000 N   0  0
    2.8660   -2.6320    0.0000 C   0  0
    3.3660   -1.7660    0.0000 C   0  0
    4.5640   -0.6910    0.0000 C   0  0
    3.6980   -0.1910    0.0000 C   0  0
    5.4300   -0.1910    0.0000 C   0  0
    3.6980    0.8090    0.0000 C   0  0
    5.4300    0.8090    0.0000 C   0  0
    2.3660   -3.4980    0.0000 C   0  0
    2.0000   -2.1320    0.0000 C   0  0
    3.7320   -3.1320    0.0000 C   0  0
    4.5640    1.3090    0.0000 C   0  0
    6.3240   -0.7260    0.0000 C   0  0
    2.7880    1.3160    0.0000 C   0  0
    6.3240    1.3440    0.0000 C   0  0
    4.5800    2.3500    0.0000 C   0  0
    7.2300   -0.2120    0.0000 C   0  0
    2.7800    2.3570    0.0000 C   0  0
    7.2300    0.8300    0.0000 C   0  0
  1 23  1  0
  2 20  2  0
  3  7  1  0
  3  8  1  0
  4  7  2  0
  4  9  1  0
  5 20  1  0
  5 22  1  0
  6  7  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
  8  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 10 17  1  0
 11 16  1  0
 11 18  1  0
 12 16  2  0
 12 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  2  0
 19 23  2  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04716

> <Synonyms>
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE

> <Origin>
Drug

> <PreferredName>
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE

> <Canonical_Smiles>
CC(C)(C)c1nc2c3C=CNC(=O)c3c4cc(F)ccc4c2[nH]1

> <MMDid>
38534

> <Molecular_Formula>
C18H16FN3O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.1277402

$$$$

  SciTegic01210911002D

 49 52  0  0  1  0            999 V2000
    8.0420   -2.1820    0.0000 O   0  0
    6.3100   -3.1820    0.0000 O   0  0
    9.8220   -2.0880    0.0000 O   0  0
   10.3980    0.4340    0.0000 O   0  0
    9.7740   -3.1820    0.0000 O   0  0
    8.2700   -0.0180    0.0000 O   0  0
    4.8100   -4.0480    0.0000 O   0  0
   11.9800   -0.2700    0.0000 O   0  0
    3.3100   -1.4500    0.0000 O   0  0
    2.3100   -3.1820    0.0000 O   0  0
   11.8920   -2.3630    0.0000 O   0  0
   13.2000    2.4700    0.0000 O   0  0
   14.3760    0.8520    0.0000 O   0  0
    3.8100   -5.7800    0.0000 O   0  0
    6.6760   -5.5480    0.0000 N   0  0
    9.7740   -5.1820    0.0000 N   0  0
    5.3100   -1.4500    0.0000 N   0  0
   11.2110    2.2610    0.0000 N   0  0
   14.5570   -0.8700    0.0000 N   0  0
    7.9420    2.6070    0.0000 N   0  0
    6.8720    5.9020    0.0000 N   0  0
    8.0420   -3.1820    0.0000 C   0  0  1  0  0  0
    7.1760   -3.6820    0.0000 C   0  0  1  0  0  0
    7.1760   -4.6820    0.0000 C   0  0  2  0  0  0
    8.9080   -3.6820    0.0000 C   0  0  2  0  0  0
    8.9080   -4.6820    0.0000 C   0  0  1  0  0  0
    8.0420   -5.1820    0.0000 C   0  0
    8.9080   -1.6820    0.0000 C   0  0  2  0  0  0
    9.0130   -0.6870    0.0000 C   0  0  1  0  0  0
    9.9910   -0.4790    0.0000 C   0  0
   10.4910   -1.3450    0.0000 C   0  0  1  0  0  0
    5.3100   -3.1820    0.0000 C   0  0  1  0  0  0
    4.8100   -2.3160    0.0000 C   0  0  1  0  0  0
   11.3920    0.5390    0.0000 C   0  0  1  0  0  0
    3.8100   -2.3160    0.0000 C   0  0  2  0  0  0
   11.7990    1.4520    0.0000 C   0  0  1  0  0  0
    3.3100   -3.1820    0.0000 C   0  0  1  0  0  0
    3.8100   -4.0480    0.0000 C   0  0  1  0  0  0
   11.4850   -1.4500    0.0000 C   0  0
   12.7930    1.5570    0.0000 C   0  0  2  0  0  0
   13.3810    0.7480    0.0000 C   0  0  1  0  0  0
   12.9740   -0.1660    0.0000 C   0  0  2  0  0  0
    8.4770    0.9600    0.0000 C   0  0
    3.3100   -4.9140    0.0000 C   0  0
   13.5620   -0.9750    0.0000 C   0  0
    7.7340    1.6290    0.0000 C   0  0
    7.1990    3.2760    0.0000 C   0  0
    7.4070    4.2550    0.0000 C   0  0
    6.6640    4.9240    0.0000 C   0  0
 22  1  1  6
 28  1  1  1
 23  2  1  1
 32  2  1  1
  3 28  1  0
  3 31  1  0
  4 30  1  0
 34  4  1  6
 25  5  1  1
 29  6  1  6
  6 43  1  0
  7 32  1  0
  7 38  1  0
  8 34  1  0
  8 42  1  0
 35  9  1  6
 37 10  1  1
 11 39  1  0
 40 12  1  1
 41 13  1  6
 14 44  1  0
 24 15  1  6
 26 16  1  6
 33 17  1  1
 36 18  1  6
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 49  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 24 27  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 39  1  1
 32 33  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 40  1  0
 37 38  1  0
 38 44  1  6
 40 41  1  0
 41 42  1  0
 42 45  1  6
 43 46  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04717

> <Synonyms>
2"-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin

> <Origin>
Drug

> <PreferredName>
2"-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin

> <Canonical_Smiles>
NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@H](CO)C1O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N

> <MMDid>
38535

> <Molecular_Formula>
C28H57N7O14

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.396353

$$$$

  SciTegic01210911002D

 52 56  0  0  1  0            999 V2000
    8.0420   -2.1820    0.0000 O   0  0
    6.3100   -3.1820    0.0000 O   0  0
    9.8220   -2.0880    0.0000 O   0  0
   10.3980    0.4340    0.0000 O   0  0
    9.7740   -3.1820    0.0000 O   0  0
    8.2700   -0.0180    0.0000 O   0  0
    4.8100   -4.0480    0.0000 O   0  0
   11.9800   -0.2700    0.0000 O   0  0
    3.3100   -1.4500    0.0000 O   0  0
    2.3100   -3.1820    0.0000 O   0  0
   11.8920   -2.3630    0.0000 O   0  0
   13.2000    2.4700    0.0000 O   0  0
   14.3760    0.8520    0.0000 O   0  0
    3.8100   -5.7800    0.0000 O   0  0
    6.6760   -5.5480    0.0000 N   0  0
    9.7740   -5.1820    0.0000 N   0  0
    5.3100   -1.4500    0.0000 N   0  0
   11.2110    2.2610    0.0000 N   0  0
    7.9420    2.6070    0.0000 N   0  0
   14.5570   -0.8700    0.0000 N   0  0
    6.8720    5.9020    0.0000 N   0  0
    8.0420   -3.1820    0.0000 C   0  0  1  0  0  0
    7.1760   -3.6820    0.0000 C   0  0  1  0  0  0
    7.1760   -4.6820    0.0000 C   0  0  2  0  0  0
    8.9080   -3.6820    0.0000 C   0  0  2  0  0  0
    8.9080   -4.6820    0.0000 C   0  0  1  0  0  0
    8.0420   -5.1820    0.0000 C   0  0
    8.9080   -1.6820    0.0000 C   0  0  2  0  0  0
    9.0130   -0.6870    0.0000 C   0  0  1  0  0  0
    9.9910   -0.4790    0.0000 C   0  0  1  0  0  0
   10.4910   -1.3450    0.0000 C   0  0  1  0  0  0
    5.3100   -3.1820    0.0000 C   0  0  1  0  0  0
    4.8100   -2.3160    0.0000 C   0  0  1  0  0  0
   11.3920    0.5390    0.0000 C   0  0  1  0  0  0
    3.8100   -2.3160    0.0000 C   0  0  2  0  0  0
   11.7990    1.4520    0.0000 C   0  0  1  0  0  0
    3.3100   -3.1820    0.0000 C   0  0  1  0  0  0
   11.4850   -1.4500    0.0000 C   0  0
    3.8100   -4.0480    0.0000 C   0  0  1  0  0  0
   12.7930    1.5570    0.0000 C   0  0  2  0  0  0
   13.3810    0.7480    0.0000 C   0  0  1  0  0  0
   12.9740   -0.1660    0.0000 C   0  0  2  0  0  0
    8.4770    0.9600    0.0000 C   0  0
    3.3100   -4.9140    0.0000 C   0  0
   13.5620   -0.9750    0.0000 C   0  0
    7.7340    1.6290    0.0000 C   0  0
    7.4070    4.2550    0.0000 C   0  0
    7.1990    3.2760    0.0000 C   0  0
    8.3580    4.5640    0.0000 C   0  0
    6.6640    4.9240    0.0000 C   0  0
    8.5660    5.5420    0.0000 C   0  0
    7.8230    6.2110    0.0000 C   0  0
 22  1  1  6
 28  1  1  1
 23  2  1  1
 32  2  1  1
  3 28  1  0
  3 31  1  0
 30  4  1  6
 34  4  1  6
 25  5  1  1
 29  6  1  6
  6 43  1  0
  7 32  1  0
  7 39  1  0
  8 34  1  0
  8 42  1  0
 35  9  1  6
 37 10  1  1
 11 38  1  0
 40 12  1  1
 41 13  1  6
 14 44  1  0
 24 15  1  6
 26 16  1  6
 33 17  1  1
 36 18  1  6
 19 46  1  0
 19 48  1  0
 20 45  1  0
 21 50  1  0
 21 52  1  0
 22 23  1  0
 22 25  1  0
 23 24  1  0
 24 27  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 38  1  1
 32 33  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 40  1  0
 37 39  1  0
 39 44  1  6
 40 41  1  0
 41 42  1  0
 42 45  1  6
 43 46  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 49 51  1  0
 51 52  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04718

> <Synonyms>
(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexylox
y)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin

> <Origin>
Drug

> <PreferredName>
(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexylox
y)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin

> <Canonical_Smiles>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCC5CCCNC5)[C@H](N)[C@@H](O)[C@@H]1O

> <MMDid>
38536

> <Molecular_Formula>
C31H61N7O14

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
755.427653

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    3.7320    2.0000    0.0000 Br  0  0
    3.7320   -2.0000    0.0000 Br  0  0
    2.0000    1.0000    0.0000 Br  0  0
    2.0000   -1.0000    0.0000 Br  0  0
    5.5440    0.8050    0.0000 N   0  0
    7.1280    0.0000    0.0000 N   0  0
    5.5440   -0.8050    0.0000 N   0  0
    4.5980    0.5000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    6.1280    0.0000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    2.8660    0.5000    0.0000 C   0  0
    2.8660   -0.5000    0.0000 C   0  0
    7.6280    0.8660    0.0000 C   0  0
    7.6280   -0.8660    0.0000 C   0  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5  8  1  0
  5 10  1  0
  6 10  1  0
  6 15  1  0
  6 16  1  0
  7  9  1  0
  7 10  2  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04719

> <Synonyms>
DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE

> <Origin>
Drug

> <PreferredName>
DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE

> <Canonical_Smiles>
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1

> <MMDid>
38537

> <Molecular_Formula>
C9H7Br4N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.7373474

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    3.7320    2.0000    0.0000 Br  0  0
    3.7320   -2.0000    0.0000 Br  0  0
    2.0000    1.0000    0.0000 Br  0  0
    2.0000   -1.0000    0.0000 Br  0  0
    7.1280    0.0000    0.0000 S   0  0
    5.5440    0.8050    0.0000 N   0  0
    5.5440   -0.8050    0.0000 N   0  0
    4.5980    0.5000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    3.7320    1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    6.1280    0.0000    0.0000 C   0  0
    2.8660    0.5000    0.0000 C   0  0
    2.8660   -0.5000    0.0000 C   0  0
    7.6280   -0.8660    0.0000 C   0  0
  1 10  1  0
  2 11  1  0
  3 13  1  0
  4 14  1  0
  5 12  1  0
  5 15  1  0
  6  8  1  0
  6 12  1  0
  7  9  1  0
  7 12  2  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04720

> <Synonyms>
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

> <Origin>
Drug

> <PreferredName>
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

> <Canonical_Smiles>
CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1

> <MMDid>
38538

> <Molecular_Formula>
C8H4Br4N2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.6828694

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    3.3820   -1.7620    0.0000 Br  0  0
    4.6400    2.1080    0.0000 Br  0  0
    2.0000   -0.2510    0.0000 Br  0  0
    2.6330    1.6970    0.0000 Br  0  0
    5.5050   -1.1630    0.0000 N   0  0
    7.1160   -1.1620    0.0000 N   0  0
    6.0050    0.3760    0.0000 N   0  0
    5.8140   -2.1080    0.0000 C   0  0
    6.8080   -2.1070    0.0000 C   0  0
    6.3140   -0.5750    0.0000 C   0  0
    4.6960   -0.5750    0.0000 C   0  0
    5.0050    0.3760    0.0000 C   0  0
    8.0680   -0.8540    0.0000 C   0  0
    3.6800   -0.8080    0.0000 C   0  0
    4.3200    1.1600    0.0000 C   0  0
    2.9770   -0.0390    0.0000 C   0  0
    3.2990    0.9520    0.0000 C   0  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5  8  1  0
  5 10  1  0
  5 11  1  0
  6  9  1  0
  6 10  1  0
  6 13  1  0
  7 10  2  0
  7 12  1  0
  8  9  1  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04721

> <Synonyms>
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

> <Origin>
Drug

> <PreferredName>
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

> <Canonical_Smiles>
CN1CCn2c1nc3c(Br)c(Br)c(Br)c(Br)c23

> <MMDid>
38539

> <Molecular_Formula>
C10H7Br4N3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.7373474

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    9.7940   -2.0000    0.0000 Cl  0  0
   15.8560   -0.5000    0.0000 Cl  0  0
    5.0980    0.8660    0.0000 F   0  0
    4.0980   -0.8660    0.0000 F   0  0
    8.0620    1.0000    0.0000 O   0  0
   10.6600   -1.5000    0.0000 O   0  0
    2.8660   -1.0000    0.0000 O   0  0
    8.0620    0.0000    0.0000 N   0  3
   11.5260    0.0000    0.0000 N   0  0
    6.3300    0.0000    0.0000 N   0  0
    2.8660    0.0000    0.0000 N   0  3
   12.3920   -0.5000    0.0000 C   0  0  1  0  0  0
    8.9280   -0.5000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    9.7940    0.0000    0.0000 C   0  0
    4.5980    0.0000    0.0000 C   0  0
    7.1960   -0.5000    0.0000 C   0  0
   13.2580    0.0000    0.0000 C   0  0
   10.6600   -0.5000    0.0000 C   0  0
    3.7320    0.5000    0.0000 C   0  0
   12.3920   -1.5000    0.0000 C   0  0
    8.9280   -1.5000    0.0000 C   0  0
    7.1960   -1.5000    0.0000 C   0  0
    8.0620   -2.0000    0.0000 C   0  0
   14.1240   -0.5000    0.0000 C   0  0
   13.2580    1.0000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
   14.9900    0.0000    0.0000 C   0  0
   14.1240    1.5000    0.0000 C   0  0
    2.0000    0.5000    0.0000 C   0  0
    2.8660    2.0000    0.0000 C   0  0
   14.9900    1.0000    0.0000 C   0  0
    2.0000    1.5000    0.0000 C   0  0
  1 22  1  0
  2 28  1  0
  3 16  1  0
  4 16  1  0
  5  8  1  0
  6 19  2  0
  7 11  1  0
  8 13  2  0
  8 17  1  0
  9 12  1  0
  9 19  1  0
 10 14  1  0
 10 17  1  0
 11 20  2  0
 11 30  1  0
 12 18  1  0
 12 21  1  1
 13 15  1  0
 13 22  1  0
 14 16  1  0
 15 19  1  0
 16 20  1  0
 17 23  2  0
 18 25  2  0
 18 26  1  0
 20 27  1  0
 22 24  2  0
 23 24  1  0
 25 28  1  0
 26 29  2  0
 27 31  2  0
 28 32  2  0
 29 32  1  0
 30 33  2  0
 31 33  1  0
M  CHG  2   8   1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04722

> <Synonyms>
2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

> <Origin>
Drug

> <PreferredName>
2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

> <Canonical_Smiles>
C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c3cccc(Cl)c3

> <MMDid>
38540

> <Molecular_Formula>
C22H22Cl2F2N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
498.10480082

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    4.2690    3.1550    0.0000 S   0  0
    6.0010    3.1550    0.0000 O   0  0
    6.8670    1.6550    0.0000 O   0  0
    3.4030   -1.3450    0.0000 N   0  0
    2.5370   -2.8450    0.0000 N   0  0
    4.2690   -2.8450    0.0000 N   0  0
    5.1350    1.6550    0.0000 C   0  0  1  0  0  0
    5.1350    0.6550    0.0000 C   0  0
    4.2690    2.1550    0.0000 C   0  0
    4.2690    0.1550    0.0000 C   0  0
    6.0010    0.1550    0.0000 C   0  0
    4.2690   -0.8450    0.0000 C   0  0
    6.0010    2.1550    0.0000 C   0  0
    6.0010   -0.8450    0.0000 C   0  0
    5.1350   -1.3450    0.0000 C   0  0
    3.4030   -2.3450    0.0000 C   0  0
  1  9  1  0
  2 13  1  0
  3 13  2  0
  4 12  1  0
  4 16  2  0
  5 16  1  0
  6 16  1  0
  7  8  1  0
  7  9  1  1
  7 13  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 14  2  0
 12 15  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04723

> <Synonyms>
2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID

> <Origin>
Drug

> <PreferredName>
2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID

> <Canonical_Smiles>
NC(=Nc1cccc(c1)[C@@H](CS)C(=O)O)N

> <MMDid>
38541

> <Molecular_Formula>
C10H13N3O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.072848

$$$$

  SciTegic01210911002D

 40 44  0  0  1  0            999 V2000
    7.8680    1.1020    0.0000 O   0  0
   11.3360   -1.2620    0.0000 O   0  0
    5.7550   -1.6120    0.0000 O   0  0
   10.3300    0.1000    0.0000 N   0  0
    8.1830   -0.5620    0.0000 N   0  0
   12.9280   -1.4000    0.0000 N   0  0
    7.3150   -2.3640    0.0000 N   0  0
    9.5040    0.6640    0.0000 C   0  0  1  0  0  0
    9.6530    1.6520    0.0000 C   0  0
    8.5480    0.3690    0.0000 C   0  0
    8.6830   -1.4280    0.0000 C   0  0
    8.8710    2.2760    0.0000 C   0  0
    7.1860   -0.6370    0.0000 C   0  0  1  0  0  0
    9.6720   -1.5770    0.0000 C   0  0
   11.1960    0.6000    0.0000 C   0  0
   10.4050   -0.8970    0.0000 C   0  0
    6.6220    0.1900    0.0000 C   0  0
   12.0620    0.1000    0.0000 C   0  0
    9.0200    3.2650    0.0000 C   0  0
    7.9400    1.9110    0.0000 C   0  0
    6.7520   -1.5380    0.0000 C   0  0
   12.9280    0.6000    0.0000 C   0  0
    5.6250    0.1150    0.0000 C   0  0
   12.0620   -0.9000    0.0000 C   0  0
   13.7940    0.1000    0.0000 C   0  0
   13.7940   -0.9000    0.0000 C   0  0
    5.0620    0.9410    0.0000 C   0  0
    5.1910   -0.7860    0.0000 C   0  0
    4.0650    0.8660    0.0000 C   0  0
   14.6880    0.6350    0.0000 C   0  0
    3.6310   -0.0350    0.0000 C   0  0
    4.1940   -0.8610    0.0000 C   0  0
   14.6880   -1.4340    0.0000 C   0  0
    6.8810   -3.2650    0.0000 C   0  0
   15.5940    0.1210    0.0000 C   0  0
   15.5940   -0.9200    0.0000 C   0  0
    3.4910    1.7360    0.0000 C   0  0
    2.5930   -0.1280    0.0000 C   0  0
    2.4520    1.6660    0.0000 C   0  0
    2.0000    0.7280    0.0000 C   0  0
  1 10  2  0
  2 16  2  0
  3 21  2  0
  4  8  1  0
  4 15  1  0
  4 16  1  0
  5 10  1  0
  5 11  1  0
  5 13  1  0
  6 24  1  0
  6 26  1  0
  7 21  1  0
  7 34  1  0
  8  9  1  6
  8 10  1  0
  9 12  1  0
 11 14  1  0
 12 19  1  0
 12 20  1  0
 13 17  1  6
 13 21  1  0
 14 16  1  0
 15 18  1  0
 17 23  1  0
 18 22  1  0
 18 24  2  0
 22 25  1  0
 23 27  2  0
 23 28  1  0
 25 26  2  0
 25 30  1  0
 26 33  1  0
 27 29  1  0
 28 32  2  0
 29 31  2  0
 29 37  1  0
 30 35  2  0
 31 32  1  0
 31 38  1  0
 33 36  2  0
 35 36  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04724

> <Synonyms>
(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE

> <Origin>
Drug

> <PreferredName>
(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE

> <Canonical_Smiles>
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N3CCC(=O)N(CC4=CNc5ccccc5C4)[C@@H](CC(C)C)C3=O

> <MMDid>
38542

> <Molecular_Formula>
C33H38N4O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.294391

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    7.2780   -2.0170    0.0000 O   0  0
    9.0600    1.0410    0.0000 O   0  0
    5.5300    1.0170    0.0000 N   0  0
    5.5300   -0.9830    0.0000 N   0  0
    7.2900    1.0520    0.0000 N   0  0
    8.1960   -0.5030    0.0000 N   0  0
    4.6640    0.5170    0.0000 C   0  0
    4.6640   -0.4830    0.0000 C   0  0
    6.3960    0.5170    0.0000 C   0  0
    2.8640    0.5380    0.0000 C   0  0
    3.7700    1.0520    0.0000 C   0  0
    2.8640   -0.5030    0.0000 C   0  0
    3.7700   -1.0170    0.0000 C   0  0
    6.3960   -0.4830    0.0000 C   0  0
    5.5300    2.0170    0.0000 C   0  0
    2.0000    1.0410    0.0000 C   0  0
    2.0000   -1.0070    0.0000 C   0  0
    7.2900   -1.0170    0.0000 C   0  0
    8.1960    0.5380    0.0000 C   0  0
  1 18  2  0
  2 19  2  0
  3  7  1  0
  3  9  1  0
  3 15  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 19  1  0
  6 18  1  0
  6 19  1  0
  7  8  1  0
  7 11  2  0
  8 13  2  0
  9 14  1  0
 10 11  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 17  1  0
 14 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04726

> <Synonyms>
7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE

> <Origin>
Drug

> <PreferredName>
7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE

> <Canonical_Smiles>
CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13

> <MMDid>
38543

> <Molecular_Formula>
C13H12N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.096026

$$$$

  SciTegic01210911002D

 52 56  0  0  1  0            999 V2000
    8.0420   -1.9960    0.0000 O   0  0
    6.3100   -2.9960    0.0000 O   0  0
    9.8220   -1.9020    0.0000 O   0  0
   10.3980    0.6200    0.0000 O   0  0
   11.9800   -0.0840    0.0000 O   0  0
    9.7740   -2.9960    0.0000 O   0  0
    4.8100   -3.8620    0.0000 O   0  0
   14.3760    1.0380    0.0000 O   0  0
    8.2700    0.1680    0.0000 O   0  0
   13.2000    2.6560    0.0000 O   0  0
   14.1940    2.7610    0.0000 O   0  0
   11.8920   -2.1770    0.0000 O   0  0
    2.3100   -2.9960    0.0000 O   0  0
   16.3650    1.2480    0.0000 O   0  0
   17.1780    3.0740    0.0000 O   0  0
   16.0030    4.6930    0.0000 O   0  0
    2.3100   -4.7280    0.0000 O   0  0
   14.4200    5.3970    0.0000 O   0  0
    6.6760   -5.3620    0.0000 N   0  0
    9.7740   -4.9960    0.0000 N   0  0
   11.2110    2.4470    0.0000 N   0  0
    5.3100   -1.2640    0.0000 N   0  0
   14.5570   -0.6840    0.0000 N   0  0
    8.0420   -2.9960    0.0000 C   0  0  1  0  0  0
    7.1760   -3.4960    0.0000 C   0  0  1  0  0  0
    7.1760   -4.4960    0.0000 C   0  0  2  0  0  0
    8.9080   -3.4960    0.0000 C   0  0  2  0  0  0
    8.9080   -4.4960    0.0000 C   0  0  1  0  0  0
    8.0420   -4.9960    0.0000 C   0  0
    8.9080   -1.4960    0.0000 C   0  0  2  0  0  0
    9.9910   -0.2930    0.0000 C   0  0  1  0  0  0
    9.0130   -0.5010    0.0000 C   0  0  1  0  0  0
   10.4910   -1.1590    0.0000 C   0  0  1  0  0  0
   11.3920    0.7250    0.0000 C   0  0  1  0  0  0
   11.7990    1.6380    0.0000 C   0  0  1  0  0  0
   13.3810    0.9340    0.0000 C   0  0  1  0  0  0
   12.7930    1.7430    0.0000 C   0  0  2  0  0  0
    5.3100   -2.9960    0.0000 C   0  0  1  0  0  0
   12.9740    0.0200    0.0000 C   0  0  2  0  0  0
    4.8100   -2.1300    0.0000 C   0  0  1  0  0  0
    3.8100   -2.1300    0.0000 C   0  0
   11.4850   -1.2640    0.0000 C   0  0
    3.3100   -2.9960    0.0000 C   0  0  1  0  0  0
    3.8100   -3.8620    0.0000 C   0  0  1  0  0  0
   14.7820    1.9520    0.0000 C   0  0  1  0  0  0
   13.5620   -0.7890    0.0000 C   0  0
   15.7770    2.0560    0.0000 C   0  0  2  0  0  0
   16.1840    2.9700    0.0000 C   0  0  2  0  0  0
   15.5960    3.7790    0.0000 C   0  0  1  0  0  0
   14.6010    3.6740    0.0000 C   0  0  1  0  0  0
    3.3100   -4.7280    0.0000 C   0  0
   14.0140    4.4840    0.0000 C   0  0
 24  1  1  6
 30  1  1  1
 25  2  1  1
 38  2  1  1
  3 30  1  0
  3 33  1  0
 31  4  1  6
 34  4  1  6
  5 34  1  0
  5 39  1  0
 27  6  1  1
  7 38  1  0
  7 44  1  0
 36  8  1  6
 45  8  1  1
 32  9  1  6
 37 10  1  1
 11 45  1  0
 11 50  1  0
 12 42  1  0
 43 13  1  1
 47 14  1  6
 48 15  1  6
 49 16  1  1
 17 51  1  0
 18 52  1  0
 26 19  1  6
 28 20  1  6
 35 21  1  6
 40 22  1  1
 23 46  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 26 29  1  0
 27 28  1  0
 28 29  1  0
 30 32  1  0
 31 32  1  0
 31 33  1  0
 33 42  1  1
 34 35  1  0
 35 37  1  0
 36 37  1  0
 36 39  1  0
 38 40  1  0
 39 46  1  6
 40 41  1  0
 41 43  1  0
 43 44  1  0
 44 51  1  6
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 52  1  6
M  END
> <Source>
DrugBank

> <Source_Id>
DB04728

> <Synonyms>
Lividomycin A

> <Origin>
Drug

> <PreferredName>
Lividomycin A

> <Canonical_Smiles>
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O

> <MMDid>
38544

> <Molecular_Formula>
C29H55N5O18

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
761.354215

$$$$

  SciTegic01210911002D

 16 15  0  0  1  0            999 V2000
    6.0010   -0.4050    0.0000 P   0  0
    6.8670    0.0950    0.0000 O   0  0
    5.1350   -0.9050    0.0000 O   0  0
    8.5990    1.0950    0.0000 O   0  0
   10.3310    0.0950    0.0000 O   0  0
    5.5010    0.4610    0.0000 O   0  0
    6.5010   -1.2710    0.0000 O   0  0
   11.1970   -1.4050    0.0000 O   0  0
    2.5370   -0.4050    0.0000 N   0  3
    8.5990    0.0950    0.0000 C   0  0  2  0  0  0
    7.7330   -0.4050    0.0000 C   0  0
    9.4650   -0.4050    0.0000 C   0  0
    4.2690   -0.4050    0.0000 C   0  0
    3.4030   -0.9050    0.0000 C   0  0
   11.1970   -0.4050    0.0000 C   0  0
   12.0630    0.0950    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  6  1  1
  1  7  2  0
  2 11  1  0
  3 13  1  0
 10  4  1  1
  5 12  1  0
  5 15  1  0
  8 15  2  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 15 16  1  0
M  CHG  1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04731

> <Synonyms>
1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

> <Origin>
Drug

> <PreferredName>
1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

> <Canonical_Smiles>
CC(=O)OC[C@H](O)COP(=O)(O)OCC[NH3+]

> <MMDid>
38545

> <Molecular_Formula>
C7H17NO7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
258.074815

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    2.0000    1.9830    0.0000 O   0  0
    5.4640   -1.0170    0.0000 O   0  0
    4.5980   -0.5170    0.0000 O   0  0
    8.9280   -2.0170    0.0000 O   0  0
    8.0620   -3.5170    0.0000 O   0  0
    7.1960   -1.0170    0.0000 N   0  0
    3.7320    0.9830    0.0000 N   0  0
    5.4640    0.9830    0.0000 N   0  0
    6.3300    0.4830    0.0000 C   0  0  2  0  0  0
    6.3300   -2.5170    0.0000 C   0  0
    7.1960   -2.0170    0.0000 C   0  0  1  0  0  0
    6.3300   -3.5170    0.0000 C   0  0
    7.1960    0.9830    0.0000 C   0  0
    6.3300   -0.5170    0.0000 C   0  0
    7.1960    1.9830    0.0000 C   0  0
    2.8660    0.4830    0.0000 C   0  0
    3.7320    1.9830    0.0000 C   0  0
    4.5980    0.4830    0.0000 C   0  0
    7.1960   -4.0170    0.0000 C   0  0
    5.4640   -4.0170    0.0000 C   0  0
    8.0620    2.4830    0.0000 C   0  0
    2.0000    0.9830    0.0000 C   0  0
    2.8660    2.4830    0.0000 C   0  0
    6.3300    2.4830    0.0000 C   0  0
    8.0620    3.4830    0.0000 C   0  0
    8.9560    1.9480    0.0000 C   0  0
    6.3300    3.4830    0.0000 C   0  0
    7.1960    3.9830    0.0000 C   0  0
    8.9560    4.0170    0.0000 C   0  0
    9.8620    2.4620    0.0000 C   0  0
    9.8620    3.5040    0.0000 C   0  0
    8.0620   -2.5170    0.0000 B   0  0
  1 22  1  0
  1 23  1  0
  2 14  2  0
  3 18  2  0
  4 32  1  0
  5 32  1  0
 11  6  1  6
  6 14  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  9  8  1  6
  8 18  1  0
  9 13  1  0
  9 14  1  0
 11 10  1  0
 10 12  1  0
 11 32  1  0
 12 19  1  0
 12 20  1  0
 13 15  1  0
 15 21  2  0
 15 24  1  0
 16 22  1  0
 17 23  1  0
 21 25  1  0
 21 26  1  0
 24 27  2  0
 25 28  2  0
 25 29  1  0
 26 30  2  0
 27 28  1  0
 29 31  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04732

> <Synonyms>
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

> <Origin>
Drug

> <PreferredName>
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O

> <MMDid>
38546

> <Molecular_Formula>
C23H32BN3O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
23

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.247134

$$$$

  SciTegic01210911002D

 20 19  0  0  1  0            999 V2000
    3.4030   -0.2500    0.0000 P   0  0
   11.1970    0.2500    0.0000 P   0  0
    6.8670   -1.2500    0.0000 O   0  0
    7.7330    1.2500    0.0000 O   0  0
    6.0010    1.2500    0.0000 O   0  0
    8.5990   -1.2500    0.0000 O   0  0
    4.2690    0.2500    0.0000 O   0  0
   10.3310   -0.2500    0.0000 O   0  0
    2.5370   -0.7500    0.0000 O   0  0
    2.9030    0.6160    0.0000 O   0  0
   11.6970   -0.6160    0.0000 O   0  0
   12.0630    0.7500    0.0000 O   0  0
    3.9030   -1.1160    0.0000 O   0  0
   10.6970    1.1160    0.0000 O   0  0
    6.8670   -0.2500    0.0000 C   0  0  1  0  0  0
    7.7330    0.2500    0.0000 C   0  0  1  0  0  0
    6.0010    0.2500    0.0000 C   0  0  1  0  0  0
    8.5990   -0.2500    0.0000 C   0  0  1  0  0  0
    5.1350   -0.2500    0.0000 C   0  0
    9.4650    0.2500    0.0000 C   0  0
  1  7  1  0
  1  9  1  0
  1 10  1  0
  1 13  2  0
  2  8  1  0
  2 11  1  0
  2 12  1  0
  2 14  2  0
 15  3  1  6
 16  4  1  6
 17  5  1  1
 18  6  1  1
  7 19  1  0
  8 20  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04733

> <Synonyms>
1,6-DI-O-PHOSPHONO-D-MANNITOL

> <Origin>
Drug

> <PreferredName>
1,6-DI-O-PHOSPHONO-D-MANNITOL

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
38547

> <Molecular_Formula>
C6H16O12P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.011704

$$$$

  SciTegic01210911002D

 48 48  0  0  1  0            999 V2000
    4.2690   -5.5950    0.0000 O   0  0
    6.0010   -5.5950    0.0000 O   0  0
    4.2690   -8.5950    0.0000 O   0  0
    2.5370   -7.5950    0.0000 O   0  0
    6.0010   -7.5950    0.0000 O   0  0
    2.5370   -4.5950    0.0000 O   0  0
    6.8670   -3.0950    0.0000 O   0  0
    8.5990   -4.0950    0.0000 O   0  0
    8.5990   -3.0950    0.0000 O   0  0
    9.4650   -5.5950    0.0000 O   0  0
    4.2690   -7.5950    0.0000 C   0  0  1  0  0  0
    3.4030   -7.0950    0.0000 C   0  0  2  0  0  0
    5.1350   -7.0950    0.0000 C   0  0  1  0  0  0
    3.4030   -6.0950    0.0000 C   0  0  2  0  0  0
    5.1350   -6.0950    0.0000 C   0  0  1  0  0  0
    2.5370   -5.5950    0.0000 C   0  0
    6.0010   -4.5950    0.0000 C   0  0
    6.8670   -4.0950    0.0000 C   0  0  1  0  0  0
   10.3310    2.9050    0.0000 C   0  0
   10.3310    1.9050    0.0000 C   0  0
   11.1970    3.4050    0.0000 C   0  0
    9.4650    1.4050    0.0000 C   0  0
   11.1970    4.4050    0.0000 C   0  0
    9.4650    0.4050    0.0000 C   0  0
   12.0630    4.9050    0.0000 C   0  0
    8.5990   -0.0950    0.0000 C   0  0
    7.7330   -4.5950    0.0000 C   0  0
   12.0630    5.9050    0.0000 C   0  0
    8.5990   -1.0950    0.0000 C   0  0
   13.7950   -4.0950    0.0000 C   0  0
   14.6610   -4.5950    0.0000 C   0  0
   12.9290   -4.5950    0.0000 C   0  0
   15.5270   -4.0950    0.0000 C   0  0
   12.9290    6.4050    0.0000 C   0  0
    7.7330   -1.5950    0.0000 C   0  0
   12.0630   -4.0950    0.0000 C   0  0
   16.3930   -4.5950    0.0000 C   0  0
   11.1970   -4.5950    0.0000 C   0  0
   17.2590   -4.0950    0.0000 C   0  0
   12.9290    7.4050    0.0000 C   0  0
    7.7330   -2.5950    0.0000 C   0  0
   10.3310   -4.0950    0.0000 C   0  0
   18.1250   -4.5950    0.0000 C   0  0
   13.7950    7.9050    0.0000 C   0  0
    9.4650   -4.5950    0.0000 C   0  0
   18.9910   -4.0950    0.0000 C   0  0
   13.7950    8.9050    0.0000 C   0  0
   19.8570   -4.5950    0.0000 C   0  0
  1 14  1  0
  1 15  1  0
 15  2  1  1
  2 17  1  0
 11  3  1  1
 12  4  1  1
 13  5  1  1
  6 16  1  0
 18  7  1  6
  7 41  1  0
  8 27  1  0
  8 45  1  0
  9 41  2  0
 10 45  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  6
 18 17  1  0
 18 27  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 28  1  0
 26 29  1  0
 28 34  1  0
 29 35  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 36  1  0
 33 37  1  0
 34 40  1  0
 35 41  1  0
 36 38  1  0
 37 39  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 42 45  1  0
 43 46  1  0
 44 47  1  0
 46 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04735

> <Synonyms>
MONOGALACTOSYL-DIACYLGLYCEROL

> <Origin>
Drug

> <PreferredName>
MONOGALACTOSYL-DIACYLGLYCEROL

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC

> <MMDid>
38548

> <Molecular_Formula>
C38H72O10

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
688.51255

$$$$

  SciTegic01210911002D

 64 66  0  0  1  0            999 V2000
    9.1670    6.8060    0.0000 O   0  0
    6.5580    5.6850    0.0000 O   0  0
   11.4770    4.0990    0.0000 O   0  0
    6.3300    3.5210    0.0000 O   0  0
    7.7160    6.9720    0.0000 O   0  0
    5.4870    8.9790    0.0000 O   0  0
    7.3890    9.5970    0.0000 O   0  0
    9.6190    7.5900    0.0000 O   0  0
   10.0120    2.9960    0.0000 O   0  0
    4.5980    2.5210    0.0000 O   0  0
    3.3770    7.3830    0.0000 O   0  0
    5.4640   -0.9790    0.0000 O   0  0
    2.8660   -3.4790    0.0000 O   0  0
    2.0000   -1.9790    0.0000 O   0  0
    6.3300   -3.4790    0.0000 O   0  0
    5.4640   -6.9790    0.0000 O   0  0
   11.5260   -5.4790    0.0000 O   0  0
   10.6600   -3.9790    0.0000 O   0  0
    8.0620   -9.4790    0.0000 O   0  0
    8.9280   -7.9790    0.0000 O   0  0
    8.3180    2.6360    0.0000 N   0  0
    5.0710    7.0230    0.0000 N   0  0
    5.4640    1.0210    0.0000 N   0  0
    3.7320   -0.9790    0.0000 N   0  0
    5.4640   -4.9790    0.0000 N   0  0
    7.1960   -6.9790    0.0000 N   0  0
    9.7940   -6.4790    0.0000 N   0  0
    7.3010    5.0160    0.0000 C   0  0  1  0  0  0
    7.1960    4.0210    0.0000 C   0  0  1  0  0  0
    9.9040    5.8230    0.0000 C   0  0  1  0  0  0
    8.1100    3.6140    0.0000 C   0  0  2  0  0  0
    9.6450    4.8580    0.0000 C   0  0  1  0  0  0
   11.7360    5.0650    0.0000 C   0  0
    6.7650    6.6630    0.0000 C   0  0  2  0  0  0
    6.0220    7.3320    0.0000 C   0  0  1  0  0  0
    6.2300    8.3100    0.0000 C   0  0  2  0  0  0
    7.1810    8.6190    0.0000 C   0  0  1  0  0  0
    7.9240    7.9500    0.0000 C   0  0  1  0  0  0
    6.3300    2.5210    0.0000 C   0  0  2  0  0  0
    9.2690    2.3270    0.0000 C   0  0
    8.8760    8.2590    0.0000 C   0  0
    7.1960    2.0210    0.0000 C   0  0
    5.4640    2.0210    0.0000 C   0  0
    4.3280    7.6920    0.0000 C   0  0
    9.4770    1.3490    0.0000 C   0  0
    4.5360    8.6700    0.0000 C   0  0
    4.5980    0.5210    0.0000 C   0  0  1  0  0  0
    3.7320    1.0210    0.0000 C   0  0
    4.5980   -0.4790    0.0000 C   0  0
    3.7320   -1.9790    0.0000 C   0  0  2  0  0  0
    4.5980   -2.4790    0.0000 C   0  0
    4.5980   -3.4790    0.0000 C   0  0
    2.8660   -2.4790    0.0000 C   0  0
    6.3300   -5.4790    0.0000 C   0  0  1  0  0  0
    7.1960   -4.9790    0.0000 C   0  0
    8.0620   -5.4790    0.0000 C   0  0
    5.4640   -3.9790    0.0000 C   0  0
    8.9280   -4.9790    0.0000 C   0  0
    6.3300   -6.4790    0.0000 C   0  0
    9.7940   -5.4790    0.0000 C   0  0  2  0  0  0
    7.1960   -7.9790    0.0000 C   0  0  2  0  0  0
   10.6600   -4.9790    0.0000 C   0  0
    6.3300   -8.4790    0.0000 C   0  0
    8.0620   -8.4790    0.0000 C   0  0
  1 30  1  0
  1 32  1  0
 28  2  1  6
 34  2  1  1
 32  3  1  1
  3 33  1  0
 29  4  1  1
  4 39  1  0
  5 34  1  0
  5 38  1  0
 36  6  1  1
 37  7  1  6
  8 41  1  0
  9 40  2  0
 10 43  2  0
 11 44  2  0
 12 49  2  0
 13 53  1  0
 14 53  2  0
 15 57  2  0
 16 59  2  0
 17 62  1  0
 18 62  2  0
 19 64  1  0
 20 64  2  0
 31 21  1  6
 21 40  1  0
 35 22  1  6
 22 44  1  0
 23 43  1  0
 23 47  1  0
 24 49  1  0
 24 50  1  0
 54 25  1  1
 25 57  1  0
 26 59  1  0
 26 61  1  0
 60 27  1  6
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 33  1  6
 31 32  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 41  1  1
 39 42  1  6
 39 43  1  0
 40 45  1  0
 44 46  1  0
 47 48  1  6
 47 49  1  0
 50 51  1  6
 50 53  1  0
 51 52  1  0
 52 57  1  0
 54 55  1  0
 54 59  1  0
 55 56  1  0
 56 58  1  0
 58 60  1  0
 60 62  1  0
 61 63  1  1
 61 64  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04736

> <Synonyms>
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE

> <Origin>
Drug

> <PreferredName>
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE

> <Canonical_Smiles>
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)C(=O)O)C(=O)O

> <MMDid>
38549

> <Molecular_Formula>
C37H59N7O20

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.381493

$$$$

  SciTegic01210911002D

 55 56  0  0  1  0            999 V2000
    4.9510    3.5170    0.0000 O   0  0
   12.0120    2.9590    0.0000 O   0  0
    7.6500    0.5980    0.0000 O   0  0
    7.9670   -3.2320    0.0000 O   0  0
   15.2720    1.4130    0.0000 O   0  0
   14.0990    2.6870    0.0000 O   0  0
   15.2620   -2.0150    0.0000 O   0  0
   12.6580   -4.8430    0.0000 O   0  0
   10.6930   -5.5970    0.0000 O   0  0
    9.0550   -5.0340    0.0000 O   0  0
    9.1120    1.0340    0.0000 N   0  0
   12.7930    1.6480    0.0000 N   0  0
    8.4020   -1.7690    0.0000 N   0  0
   13.8900   -2.6850    0.0000 N   0  0
   11.3470   -4.0610    0.0000 N   0  0
    7.9500    3.4340    0.0000 C   0  0
    6.9500    3.4620    0.0000 C   0  0
    8.4260    2.5550    0.0000 C   0  0
    6.4740    4.3420    0.0000 C   0  0  1  0  0  0
    9.4260    2.5280    0.0000 C   0  0
    9.9020    1.6480    0.0000 C   0  0  1  0  0  0
    5.4750    4.3690    0.0000 C   0  0  2  0  0  0
   10.8470    1.9730    0.0000 C   0  0  2  0  0  0
    8.4740    4.2860    0.0000 C   0  0
    6.9980    5.1930    0.0000 C   0  0
    4.9990    5.2490    0.0000 C   0  0
   10.6830    2.9590    0.0000 C   0  0
   11.8470    1.9730    0.0000 C   0  0
    8.3200   -0.7730    0.0000 C   0  0  2  0  0  0
    8.5650    0.1970    0.0000 C   0  0
    7.3230   -0.6900    0.0000 C   0  0
    3.9990    5.2760    0.0000 C   0  0
   13.5820    1.0340    0.0000 C   0  0  2  0  0  0
    6.8970    0.2140    0.0000 C   0  0
    6.7540   -1.5120    0.0000 C   0  0
    5.4270    2.6380    0.0000 C   0  0
   14.1290    0.1970    0.0000 C   0  0
    9.4820   -3.4210    0.0000 C   0  0  2  0  0  0
    8.8040   -2.6850    0.0000 C   0  0
    3.4760    4.4240    0.0000 C   0  0
    3.5230    6.1560    0.0000 C   0  0
   10.3610   -3.8970    0.0000 C   0  0  2  0  0  0
   14.3750   -0.7730    0.0000 C   0  0
   13.2130   -3.4210    0.0000 C   0  0  2  0  0  0
   14.3180    1.7110    0.0000 C   0  0
    8.8670   -4.2100    0.0000 C   0  0
   14.2920   -1.7690    0.0000 C   0  0
    2.4760    4.4520    0.0000 C   0  0
    2.5240    6.1830    0.0000 C   0  0
   12.3340   -3.8970    0.0000 C   0  0
   13.8270   -4.2100    0.0000 C   0  0
    2.0000    5.3310    0.0000 C   0  0
   10.0360   -4.8430    0.0000 C   0  0
   14.7280   -3.2320    0.0000 C   0  0
   14.8180   -4.0730    0.0000 C   0  0
 22  1  1  1
  1 36  1  0
  2 28  2  0
  3 30  2  0
  4 39  2  0
  5 45  1  0
  6 45  2  0
  7 47  2  0
  8 50  2  0
  9 53  1  0
 10 53  2  0
 11 21  1  0
 11 30  1  0
 12 28  1  0
 12 33  1  0
 13 29  1  0
 13 39  1  0
 14 44  1  0
 14 47  1  0
 14 54  1  0
 15 42  1  0
 15 50  1  0
 16 17  1  0
 16 18  1  0
 16 24  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 19 25  1  1
 21 20  1  1
 21 23  1  0
 22 26  1  0
 23 27  1  6
 23 28  1  0
 26 32  1  0
 29 30  1  0
 29 31  1  1
 31 34  1  0
 31 35  1  0
 32 40  2  0
 32 41  1  0
 33 37  1  0
 33 45  1  1
 37 43  1  0
 38 39  1  0
 38 42  1  0
 38 46  1  6
 40 48  1  0
 41 49  2  0
 42 53  1  1
 43 47  1  0
 44 50  1  0
 44 51  1  1
 48 52  2  0
 49 52  1  0
 51 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04738

> <Synonyms>
Motuporin

> <Origin>
Drug

> <PreferredName>
Motuporin

> <Canonical_Smiles>
CC[C@@H]1N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](CCC(C)C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC1=O)C(=O)O)C(C)C)C(=O)O

> <MMDid>
38550

> <Molecular_Formula>
C40H63N5O10

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.457495

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    7.1960   -2.0000    0.0000 O   0  0
    2.8660   -4.5000    0.0000 N   0  0
    2.8660   -6.5000    0.0000 N   0  0
    6.3300   -0.5000    0.0000 N   0  0
    8.0620    2.5000    0.0000 N   0  0
    8.9280    4.0000    0.0000 N   0  0
    9.7940    2.5000    0.0000 N   0  0
   10.6600    7.0000    0.0000 N   0  0
    3.7320   -5.0000    0.0000 C   0  0
    2.0000   -5.0000    0.0000 C   0  0
    3.7320   -6.0000    0.0000 C   0  0
    2.0000   -6.0000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    2.8660   -7.5000    0.0000 C   0  0
    3.7320   -3.0000    0.0000 C   0  0
    4.5980   -3.5000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    5.4640   -3.0000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    6.3300   -1.5000    0.0000 C   0  0
    7.1960    0.0000    0.0000 C   0  0
    7.1960    1.0000    0.0000 C   0  0
    8.0620    1.5000    0.0000 C   0  0
    8.0620   -0.5000    0.0000 C   0  0
    8.9280    1.0000    0.0000 C   0  0
    8.9280    0.0000    0.0000 C   0  0
    8.9280    3.0000    0.0000 C   0  0
    9.7940    4.5000    0.0000 C   0  0
    9.7940    5.5000    0.0000 C   0  0
   10.6600    4.0000    0.0000 C   0  0
   10.6600    3.0000    0.0000 C   0  0
    8.9280    6.0000    0.0000 C   0  0
   10.6600    6.0000    0.0000 C   0  0
    8.9280    7.0000    0.0000 C   0  0
    9.7940    7.5000    0.0000 C   0  0
  1 21  2  0
  2  9  1  0
  2 10  1  0
  2 13  1  0
  3 11  1  0
  3 12  1  0
  3 14  1  0
  4 21  1  0
  4 22  1  0
  5 24  1  0
  5 28  1  0
  6 28  1  0
  6 29  2  0
  7 28  2  0
  7 32  1  0
  8 34  2  0
  8 36  1  0
  9 11  1  0
 10 12  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 29 30  1  0
 29 31  1  0
 30 33  2  0
 30 34  1  0
 31 32  2  0
 33 35  1  0
 35 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04739

> <Synonyms>
4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

> <Origin>
Drug

> <PreferredName>
4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

> <Canonical_Smiles>
CN1CCN(Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3)CC1

> <MMDid>
38551

> <Molecular_Formula>
C28H29N7O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.243358

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
    7.1960   -2.0600    0.0000 O   0  0
    5.3300   -0.5600    0.0000 O   0  0
    7.8300    0.3060    0.0000 O   0  0
    4.5980    0.4400    0.0000 O   0  0
    7.8300   -1.4260    0.0000 O   0  0
    6.3300    3.4400    0.0000 O   0  0
    7.1960    1.9400    0.0000 O   0  0
    3.7320   -3.0600    0.0000 O   0  0
    4.5980   -4.5600    0.0000 O   0  0
    2.0000    3.9400    0.0000 O   0  0
    6.3300    0.4400    0.0000 N   0  0
    5.4640   -2.0600    0.0000 N   0  0
    6.3300   -0.5600    0.0000 C   0  0  2  0  0  0
    6.3300   -1.5600    0.0000 C   0  0  1  0  0  0
    5.4640    1.9400    0.0000 C   0  0  1  0  0  0
    5.4640    0.9400    0.0000 C   0  0
    7.3300   -0.5600    0.0000 C   0  0
    7.1960   -3.0600    0.0000 C   0  0
    6.3300   -3.5600    0.0000 C   0  0
    5.4640   -3.0600    0.0000 C   0  0
    4.5980    2.4400    0.0000 C   0  0
    4.8300   -1.4260    0.0000 C   0  0
    6.3300    2.4400    0.0000 C   0  0
    4.5980    3.4400    0.0000 C   0  0
    3.7320    1.9400    0.0000 C   0  0
    4.5980   -3.5600    0.0000 C   0  0
    6.3300   -4.5600    0.0000 C   0  0
    3.7320    3.9400    0.0000 C   0  0
    2.8660    2.4400    0.0000 C   0  0
    2.8660    3.4400    0.0000 C   0  0
 14  1  1  1
  1 18  1  0
 13  2  1  1
  2 22  1  0
  3 17  1  0
  4 16  2  0
  5 17  2  0
  6 23  1  0
  7 23  2  0
  8 26  1  0
  9 26  2  0
 10 30  1  0
 13 11  1  6
 11 16  1  0
 12 14  1  0
 12 20  2  0
 13 14  1  0
 13 17  1  0
 15 16  1  0
 15 21  1  0
 15 23  1  1
 18 19  1  0
 19 20  1  0
 19 27  2  0
 20 26  1  0
 21 24  2  0
 21 25  1  0
 24 28  1  0
 25 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04740

> <Synonyms>
MOXALACTAM (HYDROLYZED)

> <Origin>
Drug

> <PreferredName>
MOXALACTAM (HYDROLYZED)

> <Canonical_Smiles>
CO[C@](NC(=O)[C@H](C(=O)O)c1ccc(O)cc1)([C@H]2OCC(=C)C(=N2)C(=O)O)C(=O)O

> <MMDid>
38552

> <Molecular_Formula>
C18H18N2O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.096148

$$$$

  SciTegic01210911002D

 33 34  0  0  1  0            999 V2000
   12.0860   -1.7430    0.0000 S   0  0
    9.5160    0.4680    0.0000 S   0  0
    5.3540   -1.4100    0.0000 O   0  0
    3.6600   -1.0500    0.0000 O   0  0
    4.2840    1.8840    0.0000 O   0  0
    9.0160   -1.0710    0.0000 N   0  0
   11.5860   -0.2040    0.0000 N   0  0
    2.5900    2.2440    0.0000 N   0  0
    4.8190    0.2370    0.0000 C   0  0  1  0  0  0
    5.5620   -0.4320    0.0000 C   0  0  2  0  0  0
    5.0270    1.2150    0.0000 C   0  0
    3.8680   -0.0720    0.0000 C   0  0
    6.5130   -0.1230    0.0000 C   0  0
    7.2560   -0.7920    0.0000 C   0  0
   13.3460   -0.4830    0.0000 C   0  0
    3.1250    0.5970    0.0000 C   0  0
    8.2080   -0.4830    0.0000 C   0  0
   12.3950   -0.7920    0.0000 C   0  0
    4.4030   -1.7190    0.0000 C   0  0
   10.7770   -0.7920    0.0000 C   0  0
   13.5540    0.4950    0.0000 C   0  0
   14.0890   -1.1520    0.0000 C   0  0
    9.8260   -0.4830    0.0000 C   0  0
   17.4770   -1.8730    0.0000 C   0  0
    8.5160    0.4680    0.0000 C   0  0
    3.3330    1.5750    0.0000 C   0  0
    2.7090   -1.3590    0.0000 C   0  0
   11.0860   -1.7430    0.0000 C   0  0
   15.0400   -0.8430    0.0000 C   0  0
   16.7340   -1.2040    0.0000 C   0  0
   15.7830   -1.5120    0.0000 C   0  0
   17.2690   -2.8510    0.0000 C   0  0
   18.4280   -1.5640    0.0000 C   0  0
  1 18  1  0
  1 28  1  0
  2 23  1  0
  2 25  1  0
 10  3  1  6
  3 19  1  0
  4 12  1  0
  4 27  1  0
  5 26  2  0
  6 17  1  0
  6 23  2  0
  7 18  2  0
  7 20  1  0
  8 26  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 10 13  1  0
 12 16  2  0
 13 14  2  0
 14 17  1  0
 15 18  1  0
 15 21  1  0
 15 22  1  0
 16 26  1  0
 17 25  2  0
 20 23  1  0
 20 28  2  0
 22 29  2  0
 24 30  1  0
 24 32  1  0
 24 33  1  0
 29 31  1  0
 30 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04741

> <Synonyms>
Myxothiazol

> <Origin>
Drug

> <PreferredName>
Myxothiazol

> <Canonical_Smiles>
CO[C@@H](\C=C\c1csc(n1)c2csc(n2)C(C)\C=C\C=C\C(C)C)[C@@H](C)\C(=C/C(=O)N)\OC

> <MMDid>
38553

> <Molecular_Formula>
C25H33N3O3S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.196334

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
    7.9130    1.2500    0.0000 S   0  0
    3.4780   -1.2440    0.0000 S   0  0
    7.9130   -1.7500    0.0000 O   0  0
    5.3150   -1.2500    0.0000 O   0  0
   11.3770    0.2500    0.0000 O   0  0
   10.5110   -1.2500    0.0000 O   0  0
    6.1810    0.2500    0.0000 N   0  0
    8.7790   -0.2500    0.0000 N   0  0
    7.9130    0.2500    0.0000 C   0  0  1  0  0  0
    7.0470   -0.2500    0.0000 C   0  0  1  0  0  0
    8.7790    1.7500    0.0000 C   0  0
    9.6450    1.2500    0.0000 C   0  0
    9.6450    0.2500    0.0000 C   0  0
    7.0470   -1.2500    0.0000 C   0  0
    5.3150   -0.2500    0.0000 C   0  0
    4.4490    0.2500    0.0000 C   0  0
   10.5110   -0.2500    0.0000 C   0  0
    3.5830   -0.2500    0.0000 C   0  0
    2.6690    0.1570    0.0000 C   0  0
    2.0000   -0.5860    0.0000 C   0  0
    2.5000   -1.4520    0.0000 C   0  0
  9  1  1  1
  1 11  1  0
  2 18  1  0
  2 21  1  0
  3 14  2  0
  4 15  2  0
  5 17  1  0
  6 17  2  0
 10  7  1  1
  7 15  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 17  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04742

> <Synonyms>
NITROCEFIN

> <Origin>
Drug

> <PreferredName>
NITROCEFIN

> <Canonical_Smiles>
OC(=O)C1=N[C@H](SCC1)[C@H](NC(=O)Cc2cccs2)C=O

> <MMDid>
38554

> <Molecular_Formula>
C13H14N2O4S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.0395

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    7.1960    2.0670    0.0000 S   0  0
    4.5980    0.5670    0.0000 O   0  0
    7.6960    1.2010    0.0000 O   0  0
    6.6960    2.9330    0.0000 O   0  0
    7.1960   -2.9330    0.0000 O   0  5
    5.4640   -2.9330    0.0000 O   0  0
    6.3300    1.5670    0.0000 N   0  0
    6.3300   -2.4330    0.0000 N   0  3
    6.3300    0.5670    0.0000 C   0  0
    5.4640    0.0670    0.0000 C   0  0
    7.1960    0.0670    0.0000 C   0  0
    5.4640   -0.9330    0.0000 C   0  0
    6.3300   -1.4330    0.0000 C   0  0
    7.1960   -0.9330    0.0000 C   0  0
    8.0620    2.5670    0.0000 C   0  0
    3.7320    0.0670    0.0000 C   0  0
    3.7320   -0.9330    0.0000 C   0  0
    2.8660    0.5670    0.0000 C   0  0
    2.8660   -1.4330    0.0000 C   0  0
    2.0000    0.0670    0.0000 C   0  0
    2.0000   -0.9330    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 15  1  0
  2 10  1  0
  2 16  1  0
  5  8  1  0
  6  8  2  0
  7  9  1  0
  8 13  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 14  2  0
 12 13  2  0
 13 14  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  CHG  2   5  -1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04743

> <Synonyms>
Nimesulide

> <Origin>
Drug

> <PreferredName>
Nimesulide

> <Canonical_Smiles>
CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]

> <MMDid>
38555

> <Molecular_Formula>
C13H12N2O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.046694

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    3.7320   -1.8450    0.0000 O   0  0
    3.7320    2.1550    0.0000 O   0  0
    2.0000    1.1550    0.0000 O   0  0
    4.5980   -0.3450    0.0000 C   0  0
    4.5980    0.6550    0.0000 C   0  0
    3.7320   -0.8450    0.0000 C   0  0
    3.7320    1.1550    0.0000 C   0  0
    5.4920   -0.8800    0.0000 C   0  0
    5.4920    1.1900    0.0000 C   0  0
    2.8660   -0.3450    0.0000 C   0  0
    2.8660    0.6550    0.0000 C   0  0
    6.3980   -0.3660    0.0000 C   0  0
    6.3980    0.6760    0.0000 C   0  0
  1  6  1  0
  2  7  2  0
  3 11  2  0
  4  5  2  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 11  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04744

> <Synonyms>
2-HYDROXY-1,4-NAPHTHOQUINONE

> <Origin>
Drug

> <PreferredName>
2-HYDROXY-1,4-NAPHTHOQUINONE

> <Canonical_Smiles>
OC1=CC(=O)C(=O)c2ccccc12

> <MMDid>
38556

> <Molecular_Formula>
C10H6O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.031695

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    2.5370    0.0000    0.0000 O   0  0
    3.4030   -1.5000    0.0000 O   0  0
    7.7330    0.0000    0.0000 C   0  0
    8.5990   -0.5000    0.0000 C   0  0
    6.8670   -0.5000    0.0000 C   0  0
    9.4650    0.0000    0.0000 C   0  0
    6.0010    0.0000    0.0000 C   0  0
   10.3310   -0.5000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
   11.1970    0.0000    0.0000 C   0  0
    4.2690    0.0000    0.0000 C   0  0
   12.0630   -0.5000    0.0000 C   0  0
    3.4030   -0.5000    0.0000 C   0  0
   12.9290    0.0000    0.0000 C   0  0
   13.7950   -0.5000    0.0000 C   0  0
   14.6610    0.0000    0.0000 C   0  0
   15.5270   -0.5000    0.0000 C   0  0
   16.3930    0.0000    0.0000 C   0  0
   16.3930    1.0000    0.0000 C   0  0
   17.2590    1.5000    0.0000 C   0  0
  1 13  1  0
  2 13  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04747

> <Synonyms>
11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID

> <Origin>
Drug

> <PreferredName>
11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID

> <Canonical_Smiles>
CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O

> <MMDid>
38557

> <Molecular_Formula>
C18H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.22458

$$$$

  SciTegic01210911002D

 48 51  0  0  1  0            999 V2000
    6.9330   -1.6380    0.0000 S   0  0
    2.9710    7.2400    0.0000 S   0  0
    6.9330    1.3620    0.0000 O   0  0
    6.9330    2.3620    0.0000 O   0  0
    7.5710    6.0250    0.0000 O   0  0
    5.9330   -1.6380    0.0000 O   0  0
    7.9330   -1.6380    0.0000 O   0  0
    6.0670   -7.1380    0.0000 O   0  0
    6.9330    4.3620    0.0000 N   0  0
    5.8500    5.5640    0.0000 N   0  0
    8.6650    2.3620    0.0000 N   0  0
    6.9330   -0.6380    0.0000 N   0  0
    3.7800    5.8390    0.0000 N   0  0
    6.0670   -6.1380    0.0000 N   0  0
    7.7990    3.8620    0.0000 C   0  0  1  0  0  0
    8.6650    4.3620    0.0000 C   0  0
    8.6650    1.3620    0.0000 C   0  0  2  0  0  0
    6.0190    3.9550    0.0000 C   0  0
    7.7990    0.8620    0.0000 C   0  0  1  0  0  0
    5.3500    4.6980    0.0000 C   0  0
    7.7990    2.8620    0.0000 C   0  0
    7.7990   -0.1380    0.0000 C   0  0
    6.8280    5.3560    0.0000 C   0  0
    9.5310    0.8620    0.0000 C   0  0
    9.5310    3.8620    0.0000 C   0  0
    8.6650    5.3620    0.0000 C   0  0
    6.0670   -0.1380    0.0000 C   0  0
    5.4430    6.4780    0.0000 C   0  0
    5.2010   -0.6380    0.0000 C   0  0
   10.3970    1.3620    0.0000 C   0  0
    4.4490    6.5820    0.0000 C   0  0
    6.9330   -2.6380    0.0000 C   0  0
    5.2010   -1.6380    0.0000 C   0  0
    4.3350   -0.1380    0.0000 C   0  0
   10.3970    2.3620    0.0000 C   0  0
   11.2630    0.8620    0.0000 C   0  0
    3.9490    7.4480    0.0000 C   0  0
    6.0670   -3.1380    0.0000 C   0  0
    7.7990   -3.1380    0.0000 C   0  0
   11.2630    2.8620    0.0000 C   0  0
   12.1290    1.3620    0.0000 C   0  0
   12.1290    2.3620    0.0000 C   0  0
    2.8660    6.2460    0.0000 C   0  0
    6.0670   -4.1380    0.0000 C   0  0
    7.7990   -4.1380    0.0000 C   0  0
    6.9330   -4.6380    0.0000 C   0  0
    2.0000    5.7460    0.0000 C   0  0
    6.9330   -5.6380    0.0000 C   0  0
  1  6  2  0
  1  7  2  0
  1 12  1  0
  1 32  1  0
  2 37  1  0
  2 43  1  0
 19  3  1  1
  4 21  2  0
  5 23  2  0
  8 14  1  0
  9 15  1  0
  9 18  1  0
  9 23  1  0
 10 20  1  0
 10 23  1  0
 10 28  1  0
 11 17  1  0
 11 21  1  0
 12 22  1  0
 12 27  1  0
 13 31  1  0
 13 43  2  0
 14 48  2  0
 15 16  1  1
 15 21  1  0
 16 25  1  0
 16 26  1  0
 17 19  1  0
 17 24  1  1
 18 20  1  0
 19 22  1  0
 24 30  1  0
 27 29  1  0
 28 31  1  0
 29 33  1  0
 29 34  1  0
 30 35  2  0
 30 36  1  0
 31 37  2  0
 32 38  2  0
 32 39  1  0
 35 40  1  0
 36 41  2  0
 38 44  1  0
 39 45  2  0
 40 42  2  0
 41 42  1  0
 43 47  1  0
 44 46  2  0
 45 46  1  0
 46 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04748

> <Synonyms>
OXIMINOARYLSULFONAMIDE

> <Origin>
Drug

> <PreferredName>
OXIMINOARYLSULFONAMIDE

> <Canonical_Smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)S(=O)(=O)c4ccc(\C=N\O)cc4

> <MMDid>
38558

> <Molecular_Formula>
C34H46N6O6S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
698.292026

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    6.0010    0.7500    0.0000 S   0  0
    2.5370    0.7500    0.0000 S   0  0
    5.1350   -0.7500    0.0000 O   0  0
    8.5990   -0.7500    0.0000 O   0  0
    4.2690    0.7500    0.0000 C   0  0
    6.8670    0.2500    0.0000 C   0  0
    7.7330    0.7500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0
    8.5990    0.2500    0.0000 C   0  0
  1  6  1  0
  1  9  1  0
  2  8  1  0
  3  9  2  0
  4 10  2  0
  5  8  1  0
  5  9  1  0
  6  7  1  0
  7 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04749

> <Synonyms>
2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

> <Origin>
Drug

> <PreferredName>
2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

> <Canonical_Smiles>
SCCC(=O)SCCC=O

> <MMDid>
38559

> <Molecular_Formula>
C6H10O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.012222

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    9.0600   -1.2140    0.0000 F   0  0
    2.0000   -1.2140    0.0000 F   0  0
    5.5300   -3.2380    0.0000 O   0  0
    9.0600   -3.2620    0.0000 O   0  0
    2.0000   -3.2620    0.0000 O   0  0
    3.3370    1.3760    0.0000 O   0  0
    3.0360   -0.3300    0.0000 O   0  0
    6.3960    3.2620    0.0000 O   0  0
    4.6640    3.2620    0.0000 O   0  0
    5.5300   -1.2380    0.0000 C   0  0
    6.3960   -1.7380    0.0000 C   0  0
    4.6640   -1.7380    0.0000 C   0  0
    5.5300   -0.2380    0.0000 C   0  0
    6.3960   -2.7380    0.0000 C   0  0
    4.6640   -2.7380    0.0000 C   0  0
    4.6640    0.2620    0.0000 C   0  0
    7.2900   -1.2030    0.0000 C   0  0
    3.7700   -1.2030    0.0000 C   0  0
    6.3960    0.2620    0.0000 C   0  0
    7.2900   -3.2730    0.0000 C   0  0
    3.7700   -3.2730    0.0000 C   0  0
    8.1960   -1.7170    0.0000 C   0  0
    4.6640    1.2620    0.0000 C   0  0
    8.1960   -2.7590    0.0000 C   0  0
    2.8640   -1.7170    0.0000 C   0  0
    6.3960    1.2620    0.0000 C   0  0
    5.5300    1.7620    0.0000 C   0  0
    2.8640   -2.7590    0.0000 C   0  0
    3.6790    0.4360    0.0000 C   0  0
    5.5300    2.7620    0.0000 C   0  0
  1 22  1  0
  2 25  1  0
  3 14  1  0
  3 15  1  0
  4 24  1  0
  5 28  2  0
  6 29  1  0
  7 29  2  0
  8 30  1  0
  9 30  2  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  2  0
 11 17  1  0
 12 15  1  0
 12 18  1  0
 13 16  2  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 16 23  1  0
 16 29  1  0
 17 22  2  0
 18 25  2  0
 19 26  2  0
 20 24  2  0
 21 28  1  0
 22 24  1  0
 23 27  2  0
 25 28  1  0
 26 27  1  0
 27 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04750

> <Synonyms>
OREGON GREEN 488 CARBOXYLATE

> <Origin>
Drug

> <PreferredName>
OREGON GREEN 488 CARBOXYLATE

> <Canonical_Smiles>
OC(=O)c1ccc(C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24)c(c1)C(=O)O

> <MMDid>
38560

> <Molecular_Formula>
C21H10F2O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.0394614

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    3.7320    4.4050    0.0000 Cl  0  0
    4.5980   -4.0950    0.0000 O   0  0
    3.7320   -1.5950    0.0000 N   0  0
    7.2760   -1.4000    0.0000 N   0  0
    5.4640   -1.5950    0.0000 N   0  0
    4.5980   -0.0950    0.0000 N   0  0
    7.2760    0.2100    0.0000 N   0  0
    5.4640    1.4050    0.0000 N   0  0
    3.7320   -2.5950    0.0000 C   0  0  2  0  0  0
    2.8660   -3.0950    0.0000 C   0  0
    4.5980   -3.0950    0.0000 C   0  0
    2.0000   -2.5950    0.0000 C   0  0
    2.8660   -4.0950    0.0000 C   0  0
    7.5870   -2.3500    0.0000 C   0  0
    6.3300   -1.0950    0.0000 C   0  0
    4.5980   -1.0950    0.0000 C   0  0
    6.3300   -0.0950    0.0000 C   0  0
    5.4640    0.4050    0.0000 C   0  0
    7.8600   -0.5950    0.0000 C   0  0
    8.5660   -2.5560    0.0000 C   0  0
    6.9190   -3.0950    0.0000 C   0  0
    4.5980    1.9050    0.0000 C   0  0
    4.5980    2.9050    0.0000 C   0  0
    3.7320    1.4050    0.0000 C   0  0
    3.7320    3.4050    0.0000 C   0  0
    2.8660    1.9050    0.0000 C   0  0
    2.8660    2.9050    0.0000 C   0  0
  1 25  1  0
  2 11  1  0
  3  9  1  0
  3 16  1  0
  4 14  1  0
  4 15  1  0
  4 19  1  0
  5 15  1  0
  5 16  2  0
  6 16  1  0
  6 18  2  0
  7 17  1  0
  7 19  2  0
  8 18  1  0
  8 22  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  0
 10 13  1  0
 14 20  1  0
 14 21  1  0
 15 17  2  0
 17 18  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04751

> <Synonyms>
Purvalanol A

> <Origin>
Drug

> <PreferredName>
Purvalanol A

> <Canonical_Smiles>
CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1

> <MMDid>
38561

> <Molecular_Formula>
C19H25ClN6O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.17783671

$$$$

  SciTegic01210911002D

 46 45  0  0  1  0            999 V2000
    3.4030   -2.8100    0.0000 P   0  0
    6.8670   -2.8100    0.0000 O   0  0
    6.8670   -0.8100    0.0000 O   0  0
    4.2690   -2.3100    0.0000 O   0  0
    7.7330   -1.3100    0.0000 O   0  0
    6.0010    0.6900    0.0000 O   0  0
    2.5370   -3.3100    0.0000 O   0  0
    2.9030   -1.9440    0.0000 O   0  0
    3.9030   -3.6760    0.0000 O   0  0
    8.5990    3.1900    0.0000 C   0  0
    9.4650    3.6900    0.0000 C   0  0
   14.6610    6.6900    0.0000 C   0  0
   11.1970   -2.3100    0.0000 C   0  0
   13.7950    6.1900    0.0000 C   0  0
   12.0630   -2.8100    0.0000 C   0  0
    8.5990    2.1900    0.0000 C   0  0
   10.3310   -2.8100    0.0000 C   0  0
    9.4650    4.6900    0.0000 C   0  0
   15.5270    6.1900    0.0000 C   0  0
   12.9290    6.6900    0.0000 C   0  0
   12.9290   -2.3100    0.0000 C   0  0
    9.4650   -2.3100    0.0000 C   0  0
    7.7330    1.6900    0.0000 C   0  0
   10.3310    5.1900    0.0000 C   0  0
   16.3930    6.6900    0.0000 C   0  0
   12.0630    6.1900    0.0000 C   0  0
   13.7950   -2.8100    0.0000 C   0  0
    8.5990   -2.8100    0.0000 C   0  0
    7.7330    0.6900    0.0000 C   0  0
   17.2590    6.1900    0.0000 C   0  0
   10.3310    6.1900    0.0000 C   0  0
   11.1970    6.6900    0.0000 C   0  0
   16.3930   -4.3100    0.0000 C   0  0
   16.3930   -5.3100    0.0000 C   0  0
   15.5270   -3.8100    0.0000 C   0  0
   14.6610   -2.3100    0.0000 C   0  0
   17.2590   -5.8100    0.0000 C   0  0
    6.0010   -2.3100    0.0000 C   0  0  1  0  0  0
   15.5270   -2.8100    0.0000 C   0  0
    7.7330   -2.3100    0.0000 C   0  0
    6.8670    0.1900    0.0000 C   0  0
   18.1250    6.6900    0.0000 C   0  0
    6.0010   -1.3100    0.0000 C   0  0
   17.2590   -6.8100    0.0000 C   0  0
    5.1350   -2.8100    0.0000 C   0  0
   18.1250   -7.3100    0.0000 C   0  0
  1  4  1  0
  1  7  1  0
  1  8  1  0
  1  9  2  0
  2 38  1  0
  2 40  1  0
  3 41  1  0
  3 43  1  0
  4 45  1  0
  5 40  2  0
  6 41  2  0
 10 11  1  0
 10 16  1  0
 11 18  1  0
 12 14  1  0
 12 19  1  0
 13 15  1  0
 13 17  1  0
 14 20  1  0
 15 21  1  0
 16 23  1  0
 17 22  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 23 29  1  0
 24 31  1  0
 25 30  1  0
 26 32  1  0
 27 36  1  0
 28 40  1  0
 29 41  1  0
 30 42  1  0
 31 32  2  0
 33 34  1  0
 33 35  1  0
 34 37  1  0
 35 39  1  0
 36 39  2  0
 37 44  1  0
 38 43  1  0
 38 45  1  6
 44 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04752

> <Synonyms>
Phosphatidyl ethanol

> <Origin>
Drug

> <PreferredName>
Phosphatidyl ethanol

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
38562

> <Molecular_Formula>
C37H69O8P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.473007

$$$$

  SciTegic01210911002D

 25 28  0  0  1  0            999 V2000
    8.9730    1.5950    0.0000 P   0  0
    4.4020    0.7370    0.0000 O   0  0
    6.8860   -0.0720    0.0000 O   0  0
    6.8890    1.5370    0.0000 O   0  0
    5.3550    3.2380    0.0000 O   0  0
    9.8380    1.0940    0.0000 O   0  0
    9.4740    2.4600    0.0000 O   0  0
    8.1080    2.0960    0.0000 O   0  0
    2.8660   -3.8280    0.0000 O   0  0
    4.6780   -2.6330    0.0000 N   0  0
    2.8660   -0.8280    0.0000 N   0  0
    2.0000   -2.3280    0.0000 N   0  0
    5.9400    0.2340    0.0000 C   0  0  2  0  0  0
    5.9420    1.2340    0.0000 C   0  0  1  0  0  0
    4.9890   -0.0730    0.0000 C   0  0  2  0  0  0
    4.9920    1.5450    0.0000 C   0  0  1  0  0  0
    7.4710    0.7320    0.0000 C   0  0  1  0  0  0
    4.6780   -1.0240    0.0000 C   0  0
    4.6840    2.4960    0.0000 C   0  0
    8.4710    0.7300    0.0000 C   0  0
    3.7320   -1.3280    0.0000 C   0  0
    5.2620   -1.8280    0.0000 C   0  0
    3.7320   -2.3280    0.0000 C   0  0
    2.8660   -2.8280    0.0000 C   0  0
    2.0000   -1.3280    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  1 20  1  0
  2 15  1  0
  2 16  1  0
 13  3  1  1
  3 17  1  0
 14  4  1  1
  4 17  1  0
  5 19  1  0
  9 24  2  0
 10 22  1  0
 10 23  1  0
 11 21  1  0
 11 25  1  0
 12 24  1  0
 12 25  2  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 18  1  6
 16 19  1  6
 17 20  1  1
 18 21  1  0
 18 22  2  0
 21 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04753

> <Synonyms>
9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

> <Origin>
Drug

> <PreferredName>
9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(=O)(O)O)O[C@H]12)c3c[nH]c4C(=O)N=CNc34

> <MMDid>
38563

> <Molecular_Formula>
C13H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.067504

$$$$

  SciTegic01210911002D

 26 29  0  0  1  0            999 V2000
   10.3760    1.5950    0.0000 P   0  0
    5.8060    0.7370    0.0000 O   0  0
    8.2890   -0.0720    0.0000 O   0  0
    8.2920    1.5370    0.0000 O   0  0
    6.7580    3.2380    0.0000 O   0  0
   11.2410    1.0940    0.0000 O   0  0
   10.8770    2.4600    0.0000 O   0  0
    9.5100    2.0960    0.0000 O   0  0
    4.2690   -3.8280    0.0000 O   0  0
    6.0810   -1.0240    0.0000 N   0  0
    6.0810   -2.6330    0.0000 N   0  0
    4.2690   -0.8280    0.0000 N   0  0
    3.4030   -2.3280    0.0000 N   0  0
    2.5370   -0.8280    0.0000 N   0  0
    7.3440    0.2340    0.0000 C   0  0  2  0  0  0
    7.3450    1.2340    0.0000 C   0  0  1  0  0  0
    6.3920   -0.0730    0.0000 C   0  0  1  0  0  0
    6.3950    1.5450    0.0000 C   0  0  1  0  0  0
    8.8740    0.7320    0.0000 C   0  0  1  0  0  0
    6.0870    2.4960    0.0000 C   0  0
    9.8740    0.7300    0.0000 C   0  0
    5.1350   -1.3280    0.0000 C   0  0
    6.6650   -1.8280    0.0000 C   0  0
    5.1350   -2.3280    0.0000 C   0  0
    4.2690   -2.8280    0.0000 C   0  0
    3.4030   -1.3280    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
  1 21  1  0
  2 17  1  0
  2 18  1  0
 15  3  1  1
  3 19  1  0
 16  4  1  1
  4 19  1  0
  5 20  1  0
  9 25  2  0
 17 10  1  6
 10 22  1  0
 10 23  1  0
 11 23  2  0
 11 24  1  0
 12 22  1  0
 12 26  1  0
 13 25  1  0
 13 26  2  0
 14 26  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 20  1  6
 19 21  1  1
 22 24  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04754

> <Synonyms>
GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

> <Origin>
Drug

> <PreferredName>
GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@@H]34)c2N1

> <MMDid>
38564

> <Molecular_Formula>
C12H16N5O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.073652

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    2.0000   -1.7500    0.0000 Cl  0  0
    5.4640   -1.7500    0.0000 Cl  0  0
    3.7320   -2.7500    0.0000 O   0  0
    3.7320    4.2500    0.0000 O   0  0
    2.8660    2.7500    0.0000 O   0  0
    2.8660   -3.2500    0.0000 O   0  0
    2.8660   -4.2500    0.0000 O   0  0
    3.7320    1.2500    0.0000 N   0  0
    4.5980    1.7500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    3.7320    3.2500    0.0000 C   0  0
  1 16  1  0
  2 17  1  0
  3  6  1  0
  3 18  1  0
  4 21  1  0
  5 21  2  0
  6  7  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 14  1  0
 10 12  2  0
 10 13  1  0
 11 15  1  0
 11 21  1  0
 12 17  1  0
 13 16  2  0
 14 19  2  0
 15 20  2  0
 16 18  1  0
 17 18  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04756

> <Synonyms>
2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID

> <Origin>
Drug

> <PreferredName>
2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID

> <Canonical_Smiles>
OOOc1c(Cl)cc(Nc2ccccc2C(=O)O)cc1Cl

> <MMDid>
38565

> <Molecular_Formula>
C13H9Cl2NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.98577942

$$$$

  SciTegic01210911002D

 25 28  0  0  1  0            999 V2000
    9.8740    0.7300    0.0000 P   0  0
    5.8060    0.7370    0.0000 O   0  0
    8.2890   -0.0720    0.0000 O   0  0
    8.2920    1.5370    0.0000 O   0  0
    6.7580    3.2380    0.0000 O   0  0
    9.8760    1.7300    0.0000 O   0  0
   10.8740    0.7280    0.0000 O   0  0
    9.8720   -0.2700    0.0000 O   0  0
    4.2690   -3.8280    0.0000 O   0  0
    6.0810   -1.0240    0.0000 N   0  0
    4.2690   -0.8280    0.0000 N   0  0
    6.0810   -2.6330    0.0000 N   0  0
    3.4030   -2.3280    0.0000 N   0  0
    2.5370   -0.8280    0.0000 N   0  0
    7.3440    0.2340    0.0000 C   0  0  2  0  0  0
    7.3450    1.2340    0.0000 C   0  0  1  0  0  0
    6.3920   -0.0730    0.0000 C   0  0  1  0  0  0
    6.3950    1.5450    0.0000 C   0  0  1  0  0  0
    8.8740    0.7320    0.0000 C   0  0  2  0  0  0
    6.0870    2.4960    0.0000 C   0  0
    5.1350   -1.3280    0.0000 C   0  0
    6.6650   -1.8280    0.0000 C   0  0
    5.1350   -2.3280    0.0000 C   0  0
    4.2690   -2.8280    0.0000 C   0  0
    3.4030   -1.3280    0.0000 C   0  0
  1  6  1  0
  1  7  1  0
  1  8  2  0
 19  1  1  6
  2 17  1  0
  2 18  1  0
 15  3  1  1
  3 19  1  0
 16  4  1  1
  4 19  1  0
  5 20  1  0
  9 24  2  0
 17 10  1  6
 10 21  1  0
 10 22  1  0
 11 21  1  0
 11 25  1  0
 12 22  2  0
 12 23  1  0
 13 24  1  0
 13 25  2  0
 14 25  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 20  1  6
 21 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04757

> <Synonyms>
GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE

> <Origin>
Drug

> <PreferredName>
GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE

> <Canonical_Smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@@H](O[C@@H]34)P(=O)(O)O)c2N1

> <MMDid>
38566

> <Molecular_Formula>
C11H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.058002

$$$$

  SciTegic01210911002D

 39 41  0  0  1  0            999 V2000
    5.6100    3.0020    0.0000 S   0  0
    6.3250   -0.3880    0.0000 O   0  0
    4.8660    2.3340    0.0000 O   0  0
    6.3550    3.6700    0.0000 O   0  0
    9.5710    1.1810    0.0000 O   0  0
    7.3500   -2.8270    0.0000 O   0  0
    6.2780    2.2570    0.0000 N   0  0
    7.6140    0.7690    0.0000 N   0  0
    4.6780   -1.4590    0.0000 N   0  0
    9.9280   -0.5140    0.0000 N   0  0
    8.9960   -3.3650    0.0000 N   0  0
   14.5560   -3.0780    0.0000 N   0  0
   13.2670   -4.2350    0.0000 N   0  0
    5.9670    1.3070    0.0000 C   0  0  2  0  0  0
    4.9890    1.1010    0.0000 C   0  0
    4.6780    0.1500    0.0000 C   0  0
    8.2820    0.0240    0.0000 C   0  0  1  0  0  0
    6.6350    0.5630    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    7.9710   -0.9260    0.0000 C   0  0
    3.7320   -1.1550    0.0000 C   0  0
    5.2620   -0.6550    0.0000 C   0  0
    9.2600    0.2310    0.0000 C   0  0
    4.9420    3.7460    0.0000 C   0  0
    8.6390   -1.6700    0.0000 C   0  0
    2.8660    0.3450    0.0000 C   0  0
    2.8660   -1.6550    0.0000 C   0  0
    2.0000   -0.1550    0.0000 C   0  0
    5.2530    4.6960    0.0000 C   0  0
    2.0000   -1.1550    0.0000 C   0  0
   10.9060   -0.3070    0.0000 C   0  0
    8.3280   -2.6210    0.0000 C   0  0
   11.5740   -1.0520    0.0000 C   0  0
   12.5530   -0.8450    0.0000 C   0  0
   11.2640   -2.0020    0.0000 C   0  0
   13.2210   -1.5900    0.0000 C   0  0
   11.9320   -2.7460    0.0000 C   0  0
   12.9100   -2.5400    0.0000 C   0  0
   13.5780   -3.2850    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 24  1  0
  2 18  2  0
  5 23  2  0
  6 32  2  0
 14  7  1  1
  8 17  1  0
  8 18  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 31  1  0
 11 32  1  0
 12 39  1  0
 13 39  2  0
 14 15  1  0
 14 18  1  0
 15 16  1  0
 16 19  1  0
 16 22  2  0
 17 20  1  6
 17 23  1  0
 19 21  2  0
 19 26  1  0
 20 25  1  0
 21 27  1  0
 24 29  1  0
 25 32  1  0
 26 28  2  0
 27 30  2  0
 28 30  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04758

> <Synonyms>
2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)

> <Origin>
Drug

> <PreferredName>
2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)

> <Canonical_Smiles>
CCS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N

> <MMDid>
38567

> <Molecular_Formula>
C26H33N7O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.226389

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    3.7320   -0.5000    0.0000 O   0  0
    5.4640    2.5000    0.0000 O   0  0
    4.5980   -2.0000    0.0000 N   0  0
    7.1960    2.5000    0.0000 N   0  0
    6.3300   -1.0000    0.0000 N   0  0
    7.1960    0.5000    0.0000 N   0  0
    3.7320   -3.5000    0.0000 C   0  0
    8.0620    4.0000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    7.1960    3.5000    0.0000 C   0  0
    2.8660   -4.0000    0.0000 C   0  0
    8.9280    3.5000    0.0000 C   0  0
    2.8660   -5.0000    0.0000 C   0  0
    9.7940    4.0000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    8.0620    5.0000    0.0000 C   0  0
    3.7320   -5.5000    0.0000 C   0  0
    9.7940    5.0000    0.0000 C   0  0
    4.5980   -5.0000    0.0000 C   0  0
    8.9280    5.5000    0.0000 C   0  0
    4.5980   -1.0000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    2.0000   -5.5000    0.0000 C   0  0
   10.6600    3.5000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    7.1960   -0.5000    0.0000 C   0  0
  1 21  2  0
  2 22  2  0
  3  9  1  0
  3 21  1  0
  4 10  1  0
  4 22  1  0
  5 23  1  0
  5 28  2  0
  6 24  2  0
  6 28  1  0
  7  9  1  0
  7 11  2  0
  7 15  1  0
  8 10  1  0
  8 12  2  0
  8 16  1  0
 11 13  1  0
 12 14  1  0
 13 17  2  0
 13 25  1  0
 14 18  2  0
 14 26  1  0
 15 19  2  0
 16 20  2  0
 17 19  1  0
 18 20  1  0
 21 23  1  0
 22 24  1  0
 23 27  2  0
 24 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04759

> <Synonyms>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)

> <Origin>
Drug

> <PreferredName>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)

> <Canonical_Smiles>
Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1

> <MMDid>
38568

> <Molecular_Formula>
C22H22N4O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.174276

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    3.7320   -6.0000    0.0000 F   0  0
   10.6600    6.0000    0.0000 F   0  0
    3.7320    0.0000    0.0000 O   0  0
    5.4640    3.0000    0.0000 O   0  0
    4.5980   -1.5000    0.0000 N   0  0
    7.1960    3.0000    0.0000 N   0  0
    6.3300   -0.5000    0.0000 N   0  0
    7.1960    1.0000    0.0000 N   0  0
    3.7320   -3.0000    0.0000 C   0  0
    8.0620    4.5000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    7.1960    4.0000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    8.9280    4.0000    0.0000 C   0  0
    2.8660   -4.5000    0.0000 C   0  0
    9.7940    4.5000    0.0000 C   0  0
    4.5980   -3.5000    0.0000 C   0  0
    8.0620    5.5000    0.0000 C   0  0
    3.7320   -5.0000    0.0000 C   0  0
    9.7940    5.5000    0.0000 C   0  0
    4.5980   -4.5000    0.0000 C   0  0
    8.9280    6.0000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    6.3300    1.5000    0.0000 C   0  0
    2.0000   -5.0000    0.0000 C   0  0
   10.6600    4.0000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    7.1960    0.0000    0.0000 C   0  0
  1 19  1  0
  2 20  1  0
  3 23  2  0
  4 24  2  0
  5 11  1  0
  5 23  1  0
  6 12  1  0
  6 24  1  0
  7 25  1  0
  7 30  2  0
  8 26  2  0
  8 30  1  0
  9 11  1  0
  9 13  2  0
  9 17  1  0
 10 12  1  0
 10 14  2  0
 10 18  1  0
 13 15  1  0
 14 16  1  0
 15 19  2  0
 15 27  1  0
 16 20  2  0
 16 28  1  0
 17 21  2  0
 18 22  2  0
 19 21  1  0
 20 22  1  0
 23 25  1  0
 24 26  1  0
 25 29  2  0
 26 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04760

> <Synonyms>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

> <Origin>
Drug

> <PreferredName>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

> <Canonical_Smiles>
Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F

> <MMDid>
38569

> <Molecular_Formula>
C22H20F2N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.1554324

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    2.8660   -0.5000    0.0000 O   0  0
    4.5980    2.5000    0.0000 O   0  0
    3.7320   -2.0000    0.0000 N   0  0
    6.3300    2.5000    0.0000 N   0  0
    5.4640   -1.0000    0.0000 N   0  0
    6.3300    0.5000    0.0000 N   0  0
    2.0000   -5.0000    0.0000 N   0  0
    8.9280    4.0000    0.0000 N   0  0
    2.8660   -2.5000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    7.1960    4.0000    0.0000 C   0  0
    4.5980   -0.5000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    3.7320   -1.0000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    4.5980    0.5000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    7.1960    5.0000    0.0000 C   0  0
    2.0000   -4.0000    0.0000 C   0  0
    8.0620    3.5000    0.0000 C   0  0
    3.7320   -5.0000    0.0000 C   0  0
    8.0620    5.5000    0.0000 C   0  0
    6.3300   -0.5000    0.0000 C   0  0
    2.8660   -5.5000    0.0000 C   0  0
    8.9280    5.0000    0.0000 C   0  0
  1 15  2  0
  2 16  2  0
  3  9  1  0
  3 15  1  0
  4 10  1  0
  4 16  1  0
  5 13  1  0
  5 24  2  0
  6 14  2  0
  6 24  1  0
  7 20  2  0
  7 25  1  0
  8 21  2  0
  8 26  1  0
  9 11  1  0
 10 12  1  0
 11 18  2  0
 11 20  1  0
 12 19  2  0
 12 21  1  0
 13 15  1  0
 13 17  2  0
 14 16  1  0
 14 17  1  0
 18 22  1  0
 19 23  1  0
 22 25  2  0
 23 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04761

> <Synonyms>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

> <Origin>
Drug

> <PreferredName>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

> <Canonical_Smiles>
O=C(NCc1cccnc1)c2cc(ncn2)C(=O)NCc3cccnc3

> <MMDid>
38570

> <Molecular_Formula>
C18H16N6O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.133474

$$$$

  SciTegic01210911002D

 25 25  0  0  1  0            999 V2000
    7.7330   -1.9050    0.0000 P   0  0
    6.8670   -2.4050    0.0000 O   0  0
    2.5370   -1.9050    0.0000 O   0  0
    6.0010    2.0950    0.0000 O   0  0
    6.8670    0.5950    0.0000 O   0  0
    3.4030    3.5950    0.0000 O   0  0
    2.5370    2.0950    0.0000 O   0  0
    8.5990   -1.4050    0.0000 O   0  0
    8.2330   -2.7710    0.0000 O   0  0
    7.2330   -1.0390    0.0000 O   0  0
    5.1350   -0.4050    0.0000 N   0  0
    4.2690   -3.9050    0.0000 N   0  0
    5.1350    0.5950    0.0000 C   0  0  2  0  0  0
    4.2690   -0.9050    0.0000 C   0  0
    4.2690    1.0950    0.0000 C   0  0
    4.2690   -1.9050    0.0000 C   0  0
    5.1350   -2.4050    0.0000 C   0  0
    4.2690    2.0950    0.0000 C   0  0
    3.4030   -2.4050    0.0000 C   0  0
    6.0010    1.0950    0.0000 C   0  0
    6.0010   -1.9050    0.0000 C   0  0
    3.4030   -3.4050    0.0000 C   0  0
    5.1350   -3.4050    0.0000 C   0  0
    3.4030    2.5950    0.0000 C   0  0
    2.5370   -3.9050    0.0000 C   0  0
  1  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  2  0
  2 21  1  0
  3 19  1  0
  4 20  1  0
  5 20  2  0
  6 24  1  0
  7 24  2  0
 11 13  1  0
 11 14  1  0
 12 22  2  0
 12 23  1  0
 13 15  1  6
 13 20  1  0
 14 16  1  0
 15 18  1  0
 16 17  1  0
 16 19  2  0
 17 21  1  0
 17 23  2  0
 18 24  1  0
 19 22  1  0
 22 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04762

> <Synonyms>
N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

> <Origin>
Drug

> <PreferredName>
N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1O

> <MMDid>
38571

> <Molecular_Formula>
C13H19N2O9P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.08282

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    3.0000   -3.5950    0.0000 S   0  0
    4.0000   -3.5950    0.0000 O   0  0
    2.0000   -3.5950    0.0000 O   0  0
    3.8660    1.9050    0.0000 N   0  3
    3.0000   -4.5950    0.0000 N   0  0
    3.8660    0.9050    0.0000 C   0  0
    3.0000    0.4050    0.0000 C   0  0
    3.0000    2.4050    0.0000 C   0  0
    4.7320    2.4050    0.0000 C   0  0
    3.0000   -0.5950    0.0000 C   0  0
    3.0000    3.4050    0.0000 C   0  0
    4.7320    3.4050    0.0000 C   0  0
    3.8660    3.9050    0.0000 C   0  0
    2.1340    1.9050    0.0000 C   0  0
    5.5980    1.9050    0.0000 C   0  0
    2.1340   -1.0950    0.0000 C   0  0
    3.8660   -1.0950    0.0000 C   0  0
    3.0000   -2.5950    0.0000 C   0  0
    2.1340   -2.0950    0.0000 C   0  0
    3.8660   -2.0950    0.0000 C   0  0
    3.8660    4.9050    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1 18  1  0
  4  6  1  0
  4  8  2  0
  4  9  1  0
  6  7  1  0
  7 10  1  0
  8 11  1  0
  8 14  1  0
  9 12  2  0
  9 15  1  0
 10 16  2  0
 10 17  1  0
 11 13  2  0
 12 13  1  0
 13 21  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
M  CHG  1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04763

> <Synonyms>
1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

> <Origin>
Drug

> <PreferredName>
1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

> <Canonical_Smiles>
Cc1cc(C)[n+](CCc2ccc(cc2)S(=O)(=O)N)c(C)c1

> <MMDid>
38572

> <Molecular_Formula>
C16H21N2O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
305.132923

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    9.7940   -3.1550    0.0000 O   0  0
    8.9280   -1.6550    0.0000 N   0  0
    7.1960   -4.6550    0.0000 N   0  0
   10.6600    4.3450    0.0000 N   0  0
    8.9280    0.3450    0.0000 C   0  0
    8.0620   -0.1550    0.0000 C   0  0
    9.7940   -0.1550    0.0000 C   0  0
    8.0620   -1.1550    0.0000 C   0  0
    9.7940   -1.1550    0.0000 C   0  0
    8.9280    1.3450    0.0000 C   0  0
    8.9280   -2.6550    0.0000 C   0  0
    9.7940    1.8450    0.0000 C   0  0
    8.0620    1.8450    0.0000 C   0  0
    9.7940    2.8450    0.0000 C   0  0
    8.0620   -3.1550    0.0000 C   0  0
    8.0620    2.8450    0.0000 C   0  0
    8.9280    3.3450    0.0000 C   0  0
   10.6600    3.3450    0.0000 C   0  0
    7.1960   -2.6550    0.0000 C   0  0
    6.3300   -3.1550    0.0000 C   0  0
    8.0620   -4.1550    0.0000 C   0  0
    5.4640   -2.6550    0.0000 C   0  0
    4.5980   -3.1550    0.0000 C   0  0
    6.3300   -4.1550    0.0000 C   0  0
    3.7320   -2.6550    0.0000 C   0  0
    2.8660   -3.1550    0.0000 C   0  0
    3.7320   -1.6550    0.0000 C   0  0
    2.0000   -2.6550    0.0000 C   0  0
    2.8660   -1.1550    0.0000 C   0  0
    2.0000   -1.6550    0.0000 C   0  0
  1 11  2  0
  2  8  1  0
  2  9  1  0
  2 11  1  0
  3 21  2  0
  3 24  1  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  5 10  1  0
  6  8  1  0
  7  9  1  0
 10 12  2  0
 10 13  1  0
 11 15  1  0
 12 14  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 21  1  0
 16 17  1  0
 19 20  1  0
 20 22  1  0
 20 24  2  0
 22 23  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04764

> <Synonyms>
[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

> <Origin>
Drug

> <PreferredName>
[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

> <Canonical_Smiles>
NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3

> <MMDid>
38573

> <Molecular_Formula>
C26H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.231062

$$$$

  SciTegic01210911002D

 26 26  0  0  1  0            999 V2000
    7.7330   -1.3100    0.0000 P   0  0
    4.2690    2.6900    0.0000 O   0  0
    6.0010    2.6900    0.0000 O   0  0
    2.5370   -1.3100    0.0000 O   0  0
    6.8670   -1.8100    0.0000 O   0  0
    8.1350    2.9220    0.0000 O   0  0
    8.1350    1.1900    0.0000 O   0  0
    8.5990   -0.8100    0.0000 O   0  0
    8.2330   -2.1760    0.0000 O   0  0
    7.2330   -0.4440    0.0000 O   0  0
    5.1350    0.1900    0.0000 N   0  0
    4.2690   -3.3100    0.0000 N   0  0
    5.1350    1.1900    0.0000 C   0  0  2  0  0  0
    6.1350    1.1900    0.0000 C   0  0
    4.2690   -0.3100    0.0000 C   0  0
    4.1350    1.1900    0.0000 C   0  0
    6.6350    2.0560    0.0000 C   0  0
    4.2690   -1.3100    0.0000 C   0  0
    5.1350    2.1900    0.0000 C   0  0
    5.1350   -1.8100    0.0000 C   0  0
    3.4030   -1.8100    0.0000 C   0  0
    7.6350    2.0560    0.0000 C   0  0
    6.0010   -1.3100    0.0000 C   0  0
    3.4030   -2.8100    0.0000 C   0  0
    5.1350   -2.8100    0.0000 C   0  0
    2.5370   -3.3100    0.0000 C   0  0
  1  5  1  0
  1  8  1  0
  1  9  1  0
  1 10  2  0
  2 19  1  0
  3 19  2  0
  4 21  1  0
  5 23  1  0
  6 22  1  0
  7 22  2  0
 13 11  1  6
 11 15  1  0
 12 24  2  0
 12 25  1  0
 13 14  1  0
 13 16  1  1
 13 19  1  0
 14 17  1  0
 15 18  1  0
 17 22  1  0
 18 20  1  0
 18 21  2  0
 20 23  1  0
 20 25  2  0
 21 24  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04765

> <Synonyms>
N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

> <Origin>
Drug

> <PreferredName>
N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CN[C@@](C)(CCC(=O)O)C(=O)O)c1O

> <MMDid>
38574

> <Molecular_Formula>
C14H21N2O9P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.09847

$$$$

  SciTegic01210911002D

  6  5  0  0  1  0            999 V2000
    5.1350    0.2500    0.0000 O   0  0
    2.5370    0.7500    0.0000 O   0  0
    3.4030    0.2500    0.0000 C   0  0  1  0  0  0
    4.2690    0.7500    0.0000 C   0  0
    3.4030   -0.7500    0.0000 C   0  0
    6.0010    0.7500    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04766

> <Synonyms>
POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL

> <Origin>
Drug

> <PreferredName>
POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL

> <Canonical_Smiles>
COC[C@@H](C)O

> <MMDid>
38575

> <Molecular_Formula>
C4H10O2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
90.06808

$$$$

  SciTegic01210911002D

 32 32  0  0  1  0            999 V2000
    3.7320   -4.3100    0.0000 S   0  0
    2.8660    0.1900    0.0000 S   0  0
    5.4640   -4.3100    0.0000 O   0  0
    3.7320   -1.3100    0.0000 O   0  0
    4.7320   -4.3100    0.0000 O   0  0
    2.7320   -4.3100    0.0000 O   0  0
    7.1960   -0.3100    0.0000 O   0  0
    3.7320   -3.3100    0.0000 N   0  0
    5.4640   -1.3100    0.0000 N   0  0
    6.3300    1.1900    0.0000 N   0  0
    8.0620    6.1900    0.0000 N   0  0
    6.3300    6.1900    0.0000 N   0  0
    4.5980   -2.8100    0.0000 C   0  0  2  0  0  0
    5.4640   -3.3100    0.0000 C   0  0  2  0  0  0
    5.4640   -0.3100    0.0000 C   0  0  1  0  0  0
    4.5980   -1.8100    0.0000 C   0  0
    4.5980    0.1900    0.0000 C   0  0
    3.7320   -5.3100    0.0000 C   0  0
    6.3300   -2.8100    0.0000 C   0  0
    6.3300    0.1900    0.0000 C   0  0
    2.8660   -5.8100    0.0000 C   0  0
    3.7320   -0.3100    0.0000 C   0  0
    7.1960    1.6900    0.0000 C   0  0
    2.8660   -6.8100    0.0000 C   0  0
    7.1960    2.6900    0.0000 C   0  0
    6.3300    3.1900    0.0000 C   0  0
    8.0620    3.1900    0.0000 C   0  0
    2.0000   -0.3100    0.0000 C   0  0
    6.3300    4.1900    0.0000 C   0  0
    8.0620    4.1900    0.0000 C   0  0
    7.1960    4.6900    0.0000 C   0  0
    7.1960    5.6900    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1  8  1  0
  1 18  1  0
  2 22  1  0
  2 28  1  0
  3 14  1  0
  4 16  2  0
  7 20  2  0
 13  8  1  1
  9 15  1  0
  9 16  1  0
 10 20  1  0
 10 23  1  0
 11 32  1  0
 12 32  2  0
 13 14  1  0
 13 16  1  0
 14 19  1  6
 15 17  1  1
 15 20  1  0
 17 22  1  0
 18 21  1  0
 21 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 26 29  1  0
 27 30  2  0
 29 31  2  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04767

> <Synonyms>
N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID

> <Origin>
Drug

> <PreferredName>
N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID

> <Canonical_Smiles>
CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(=N)N

> <MMDid>
38576

> <Molecular_Formula>
C20H33N5O5S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
487.192312

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    5.4640    2.7500    0.0000 P   0  0
    6.3300    4.2500    0.0000 P   0  0
    5.4640    1.7500    0.0000 O   0  0
    5.4640    3.7500    0.0000 O   0  0
    6.4640    2.7500    0.0000 O   0  0
    4.4640    2.7500    0.0000 O   0  0
    7.1960    4.7500    0.0000 O   0  0
    5.8300    5.1160    0.0000 O   0  0
    6.8300    3.3840    0.0000 O   0  0
    2.8660   -1.7500    0.0000 N   0  3
    4.5980   -4.7500    0.0000 N   0  0
    5.4640   -3.2500    0.0000 N   0  0
    2.8660   -4.7500    0.0000 N   0  0
    3.7320   -1.2500    0.0000 C   0  0
    3.7320   -0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    2.0000   -1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -0.2500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    5.4640   -4.2500    0.0000 C   0  0
    6.3300   -4.7500    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  1  6  2  0
  2  4  1  0
  2  7  1  0
  2  8  1  0
  2  9  2  0
  3 20  1  0
 10 14  2  0
 10 17  1  0
 10 19  1  0
 11 24  2  0
 11 26  1  0
 12 25  1  0
 12 26  2  0
 13 24  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 15 18  2  0
 16 20  1  0
 17 22  1  0
 18 23  1  0
 19 23  2  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
M  CHG  1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04768

> <Synonyms>
Pyrithiamine Pyrophosphate

> <Origin>
Drug

> <PreferredName>
Pyrithiamine Pyrophosphate

> <Canonical_Smiles>
Cc1ncc(C[n+]2cccc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1

> <MMDid>
38577

> <Molecular_Formula>
C14H21N4O7P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
419.089099

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    4.0950    0.6290    0.0000 S   0  0
    3.0780   -1.7500    0.0000 O   0  0
    2.7100    1.7500    0.0000 O   0  0
    2.6170   -0.0290    0.0000 N   0  0
    8.5570   -0.9000    0.0000 N   0  0
    8.5570    1.1690    0.0000 N   0  0
    5.9310   -0.3660    0.0000 C   0  0
    7.6630   -0.3660    0.0000 C   0  0
    6.7970   -0.8660    0.0000 C   0  0
    7.6630    0.6340    0.0000 C   0  0
    5.0650   -0.8660    0.0000 C   0  0
    5.9310    0.6340    0.0000 C   0  0
    4.1990   -0.3660    0.0000 C   0  0
    6.7970    1.1340    0.0000 C   0  0
    3.2860   -0.7720    0.0000 C   0  0
    3.1170    0.8370    0.0000 C   0  0
    9.4630   -0.3860    0.0000 C   0  0
    9.4630    0.6550    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
  2 15  2  0
  3 16  2  0
  4 15  1  0
  4 16  1  0
  5  8  1  0
  5 17  2  0
  6 10  1  0
  6 18  2  0
  7  9  1  0
  7 11  1  0
  7 12  2  0
  8  9  2  0
  8 10  1  0
 10 14  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04769

> <Synonyms>
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE

> <Origin>
Drug

> <PreferredName>
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE

> <Canonical_Smiles>
O=C1NC(=O)\C(=C\c2ccc3nccnc3c2)\S1

> <MMDid>
38578

> <Molecular_Formula>
C12H7N3O2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.025898

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
    6.8670   -0.5000    0.0000 O   0  0
    2.5370    2.0000    0.0000 O   0  0
    8.6790    2.3050    0.0000 N   0  0
    5.1350    2.5000    0.0000 N   0  0
    6.8670    2.5000    0.0000 N   0  0
    8.6790    0.6960    0.0000 N   0  0
    6.0010    1.0000    0.0000 N   0  0
    8.9900    3.2560    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0  2  0  0  0
    7.7330    2.0000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    7.7330    1.0000    0.0000 C   0  0
    6.0010    2.0000    0.0000 C   0  0
    3.4030    2.5000    0.0000 C   0  0
    9.9680    3.4620    0.0000 C   0  0
    8.3220    4.0000    0.0000 C   0  0
    9.2630    1.5000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
    6.8670   -2.5000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
    6.8670   -3.5000    0.0000 C   0  0
    5.1350   -3.5000    0.0000 C   0  0
    6.0010   -4.0000    0.0000 C   0  0
  1 18  1  0
  1 20  1  0
  2 14  1  0
  3  8  1  0
  3 10  1  0
  3 17  1  0
  4  9  1  0
  4 13  1  0
  5 10  1  0
  5 13  2  0
  6 12  1  0
  6 17  2  0
  7 13  1  0
  7 18  2  0
  8 15  1  0
  8 16  1  0
  9 11  1  0
  9 14  1  6
 10 12  2  0
 11 19  1  0
 12 18  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04770

> <Synonyms>
O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL

> <Origin>
Drug

> <PreferredName>
O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL

> <Canonical_Smiles>
CC[C@H](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1

> <MMDid>
38579

> <Molecular_Formula>
C19H25N5O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.200825

$$$$

  SciTegic01210911002D

 35 36  0  0  1  0            999 V2000
   10.1320    0.5390    0.0000 O   0  0
    9.0300    1.3400    0.0000 O   0  0
   10.1320   -0.4610    0.0000 O   0  0
   10.1320   -5.4610    0.0000 O   0  5
   11.8640   -5.4610    0.0000 O   0  0
   10.9980    2.0390    0.0000 N   0  0
   11.8640   -0.4610    0.0000 N   0  0
    8.4940    2.9870    0.0000 N   0  0
    4.1550    3.3980    0.0000 N   0  0
   10.9980   -4.9610    0.0000 N   0  3
    2.4610    3.7590    0.0000 N   0  0
    3.6200    5.0460    0.0000 N   0  0
   10.1890    2.6270    0.0000 C   0  0  1  0  0  0
   10.4980    3.5780    0.0000 C   0  0
   11.4980    3.5780    0.0000 C   0  0
   11.8070    2.6270    0.0000 C   0  0
   10.9980    1.0390    0.0000 C   0  0
   11.8640    0.5390    0.0000 C   0  0  2  0  0  0
    9.2380    2.3180    0.0000 C   0  0
   12.7300    1.0390    0.0000 C   0  0
   13.5960    0.5390    0.0000 C   0  0
    7.5430    2.6780    0.0000 C   0  0
   14.4620    1.0390    0.0000 C   0  0
   13.5960   -0.4610    0.0000 C   0  0
    6.8000    3.3470    0.0000 C   0  0
   10.9980   -0.9610    0.0000 C   0  0
    5.8490    3.0380    0.0000 C   0  0
   10.9980   -1.9610    0.0000 C   0  0
    5.1060    3.7080    0.0000 C   0  0
   11.8640   -2.4610    0.0000 C   0  0
   10.1320   -2.4610    0.0000 C   0  0
   11.8640   -3.4610    0.0000 C   0  0
   10.1320   -3.4610    0.0000 C   0  0
   10.9980   -3.9610    0.0000 C   0  0
    3.4120    4.0680    0.0000 C   0  0
  1 17  2  0
  2 19  2  0
  3 26  2  0
  4 10  1  0
  5 10  2  0
  6 13  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 26  1  0
  8 19  1  0
  8 22  1  0
  9 29  1  0
  9 35  2  0
 10 34  1  0
 11 35  1  0
 12 35  1  0
 13 14  1  0
 13 19  1  6
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 20  1  6
 20 21  1  0
 21 23  1  0
 21 24  1  0
 22 25  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 30 32  1  0
 31 33  2  0
 32 34  2  0
 33 34  1  0
M  CHG  2   4  -1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04771

> <Synonyms>
1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

> <Origin>
Drug

> <PreferredName>
1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)NCCCCN=C(N)N

> <MMDid>
38580

> <Molecular_Formula>
C23H35N7O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.269968

$$$$

  SciTegic01210911002D

 34 35  0  0  1  0            999 V2000
    3.7320   -2.4740    0.0000 S   0  0
    5.4640    0.5260    0.0000 O   0  0
    6.7080    1.0800    0.0000 O   0  0
    4.2320   -3.3400    0.0000 O   0  0
    3.2320   -1.6080    0.0000 O   0  0
    6.3300   -0.9740    0.0000 N   0  0
    4.5980   -1.9740    0.0000 N   0  0
    8.4030    0.7200    0.0000 N   0  0
   10.9280    4.2720    0.0000 N   0  0
   12.0880    5.5590    0.0000 N   0  0
   12.6230    3.9120    0.0000 N   0  0
    7.2440   -0.5680    0.0000 C   0  0  1  0  0  0
    7.9130   -1.3110    0.0000 C   0  0
    6.4350   -1.9690    0.0000 C   0  0
    7.4130   -2.1770    0.0000 C   0  0
    4.5980   -0.9740    0.0000 C   0  0  2  0  0  0
    5.4640   -0.4740    0.0000 C   0  0
    3.7320   -0.4740    0.0000 C   0  0
    7.4520    0.4110    0.0000 C   0  0
    3.7320    0.5260    0.0000 C   0  0
    4.5980    1.0260    0.0000 C   0  0
    2.8660    1.0260    0.0000 C   0  0
    8.6110    1.6980    0.0000 C   0  0
    2.8660   -2.9740    0.0000 C   0  0
    9.5620    2.0070    0.0000 C   0  0
    9.7700    2.9850    0.0000 C   0  0
    2.8660   -3.9740    0.0000 C   0  0
   10.7210    3.2940    0.0000 C   0  0
    3.7320   -4.4740    0.0000 C   0  0
    2.0000   -4.4740    0.0000 C   0  0
    3.7320   -5.4740    0.0000 C   0  0
    2.0000   -5.4740    0.0000 C   0  0
    2.8660   -5.9740    0.0000 C   0  0
   11.8800    4.5810    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  7  1  0
  1 24  1  0
  2 17  2  0
  3 19  2  0
  6 12  1  0
  6 14  1  0
  6 17  1  0
  7 16  1  0
  8 19  1  0
  8 23  1  0
  9 28  1  0
  9 34  2  0
 10 34  1  0
 11 34  1  0
 12 13  1  0
 12 19  1  6
 13 15  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  1
 18 20  1  0
 20 21  1  0
 20 22  1  0
 23 25  1  0
 24 27  1  0
 25 26  1  0
 26 28  1  0
 27 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04772

> <Synonyms>
1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

> <Origin>
Drug

> <PreferredName>
1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

> <Canonical_Smiles>
CC(C)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCCCN=C(N)N

> <MMDid>
38581

> <Molecular_Formula>
C23H38N6O4S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.267525

$$$$

  SciTegic01210911002D

 19 18  0  0  1  0            999 V2000
    6.0010    0.7500    0.0000 O   0  0
    9.4650    0.7500    0.0000 O   0  0
    2.5370    0.7500    0.0000 O   0  0
    8.5990   -0.7500    0.0000 O   0  0
    5.1350   -0.7500    0.0000 O   0  0
   12.9290    0.7500    0.0000 O   0  0
   12.0630   -0.7500    0.0000 O   0  0
    6.8670    0.2500    0.0000 C   0  0  1  0  0  0
    7.7330    0.7500    0.0000 C   0  0
   10.3310    0.2500    0.0000 C   0  0  1  0  0  0
    4.2690    0.7500    0.0000 C   0  0
    6.8670   -0.7500    0.0000 C   0  0
    8.5990    0.2500    0.0000 C   0  0
    3.4030    0.2500    0.0000 C   0  0  1  0  0  0
   11.1970    0.7500    0.0000 C   0  0
    5.1350    0.2500    0.0000 C   0  0
   10.3310   -0.7500    0.0000 C   0  0
    3.4030   -0.7500    0.0000 C   0  0
   12.0630    0.2500    0.0000 C   0  0
  1  8  1  0
  1 16  1  0
  2 10  1  0
  2 13  1  0
 14  3  1  1
  4 13  2  0
  5 16  2  0
  6 19  1  0
  7 19  2  0
  8  9  1  0
  8 12  1  1
  9 13  1  0
 10 15  1  0
 10 17  1  1
 11 14  1  0
 11 16  1  0
 14 18  1  0
 15 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04773

> <Synonyms>
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

> <Origin>
Drug

> <PreferredName>
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

> <Canonical_Smiles>
C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O

> <MMDid>
38582

> <Molecular_Formula>
C12H20O7

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.120905

$$$$

  SciTegic01210911002D

 68 69  0  0  1  0            999 V2000
    9.2100    1.5350    0.0000 O   0  0
   10.0340   -0.6100    0.0000 O   0  0
   17.8290   -2.1100    0.0000 O   0  0
   17.0810   -4.2840    0.0000 O   0  0
   14.8890   -4.6710    0.0000 O   0  0
   10.2580   -4.8760    0.0000 O   0  0
    5.9540    2.7200    0.0000 O   0  0
   10.7820   -5.7840    0.0000 O   0  0
    6.9800    5.5390    0.0000 O   0  0
   14.5880   -0.3760    0.0000 O   0  0
   10.0340    1.3900    0.0000 O   0  0
   18.6950   -0.6100    0.0000 O   0  0
    2.0560    4.6710    0.0000 O   0  0
    3.3830    5.7840    0.0000 N   0  0
    9.5100   -0.1710    0.0000 C   0  0  1  0  0  0
    8.8680    0.5950    0.0000 C   0  0  2  0  0  0
    7.8830    0.4220    0.0000 C   0  0  2  0  0  0
    9.1680   -1.1100    0.0000 C   0  0  2  0  0  0
    9.1680   -2.1100    0.0000 C   0  0  1  0  0  0
    7.2400    1.1880    0.0000 C   0  0
   10.4950    0.0030    0.0000 C   0  0
    7.5410   -0.5180    0.0000 C   0  0
    7.5820    2.1270    0.0000 C   0  0
   16.9630   -3.6100    0.0000 C   0  0  1  0  0  0
   16.9630   -2.6100    0.0000 C   0  0  1  0  0  0
   16.0970   -4.1100    0.0000 C   0  0  2  0  0  0
    8.3020   -1.6100    0.0000 C   0  0
   10.0340   -2.6100    0.0000 C   0  0
   16.0970   -2.1100    0.0000 C   0  0
   16.0970   -5.1100    0.0000 C   0  0
    6.9390    2.8940    0.0000 C   0  0
    7.2810    3.8330    0.0000 C   0  0  1  0  0  0
   17.8290   -4.1100    0.0000 C   0  0
   16.0970   -1.1100    0.0000 C   0  0
   10.0340   -3.6100    0.0000 C   0  0
   10.9000   -4.1100    0.0000 C   0  0  1  0  0  0
   15.2310   -5.6100    0.0000 C   0  0  1  0  0  0
   10.9000   -5.1100    0.0000 C   0  0
    8.5670    2.3010    0.0000 C   0  0
   11.7660   -5.6100    0.0000 C   0  0  1  0  0  0
   12.6320   -5.1100    0.0000 C   0  0  2  0  0  0
    6.6380    4.5990    0.0000 C   0  0  1  0  0  0
   15.2310   -0.6100    0.0000 C   0  0
   10.0340    0.3900    0.0000 C   0  0
   15.2310    0.3900    0.0000 C   0  0  1  0  0  0
   16.9630   -0.6100    0.0000 C   0  0
   14.3650   -5.1100    0.0000 C   0  0
    8.2660    4.0070    0.0000 C   0  0
   13.4990   -5.6100    0.0000 C   0  0
   17.8290   -1.1100    0.0000 C   0  0
    5.6540    4.4260    0.0000 C   0  0
   14.3650    0.8900    0.0000 C   0  0
   12.6320   -6.1100    0.0000 C   0  0
   10.9000    0.8900    0.0000 C   0  0
   17.4240   -5.2240    0.0000 C   0  0
   13.4990    0.3900    0.0000 C   0  0
    5.0110    5.1920    0.0000 C   0  0
   11.7660    0.3900    0.0000 C   0  0
   12.6320    0.8900    0.0000 C   0  0
   15.5310   -3.9050    0.0000 C   0  0
    9.2730   -4.7030    0.0000 C   0  0
   10.4400   -6.7240    0.0000 C   0  0
    7.9650    5.7120    0.0000 C   0  0
   12.8560    1.1560    0.0000 C   0  0
   13.6030   -0.2030    0.0000 C   0  0
    4.0260    5.0180    0.0000 C   0  0
    3.7250    6.7240    0.0000 C   0  0
    2.3980    5.6100    0.0000 C   0  0
 16  1  1  6
  1 39  1  0
 18  2  1  6
  2 44  1  0
  3 25  1  0
  3 50  1  0
  4 26  1  0
  4 55  1  0
  5 37  1  0
  5 60  1  0
 36  6  1  6
  6 61  1  0
  7 31  2  0
 40  8  1  1
  8 62  1  0
  9 42  1  0
  9 63  1  0
 45 10  1  1
 10 65  1  0
 11 44  2  0
 12 50  2  0
 13 68  2  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 16  1  0
 18 15  1  0
 15 21  1  6
 16 17  1  0
 17 20  1  0
 17 22  1  1
 18 19  1  0
 19 27  1  6
 19 28  1  0
 20 23  1  0
 23 31  1  0
 24 25  1  0
 24 26  1  0
 24 33  1  6
 25 29  1  1
 26 30  1  1
 28 35  2  0
 29 34  1  0
 30 37  1  0
 31 32  1  0
 32 42  1  0
 32 48  1  1
 34 43  1  0
 34 46  2  0
 36 35  1  0
 36 38  1  0
 37 47  1  1
 38 40  1  0
 40 41  1  0
 41 49  1  6
 41 53  1  0
 42 51  1  1
 45 43  1  0
 44 54  1  0
 45 52  1  0
 46 50  1  0
 47 49  2  0
 51 57  1  0
 52 56  1  0
 54 58  2  0
 56 59  2  0
 56 64  1  0
 57 66  2  0
 58 59  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04774

> <Synonyms>
Reidispongiolide A

> <Origin>
Drug

> <PreferredName>
Reidispongiolide A

> <Canonical_Smiles>
CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(/C)\C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC

> <MMDid>
38583

> <Molecular_Formula>
C54H87NO13

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.617744

$$$$

  SciTegic01210911002D

 63 64  0  0  1  0            999 V2000
    6.1990    2.0410    0.0000 O   0  0
    7.0240   -0.1050    0.0000 O   0  0
   14.8180   -1.6050    0.0000 O   0  0
   14.0700   -3.7780    0.0000 O   0  0
   11.8780   -4.1650    0.0000 O   0  0
    7.2470   -4.3710    0.0000 O   0  0
    2.9440    3.2250    0.0000 O   0  0
    7.7710   -5.2780    0.0000 O   0  0
    2.6430    4.9310    0.0000 O   0  0
   11.5770    0.1290    0.0000 O   0  0
    7.0240    1.8950    0.0000 O   0  0
   15.6840   -0.1050    0.0000 O   0  0
    6.5000    0.3350    0.0000 C   0  0  1  0  0  0
    5.8570    1.1010    0.0000 C   0  0  2  0  0  0
    4.8720    0.9270    0.0000 C   0  0  2  0  0  0
    6.1580   -0.6050    0.0000 C   0  0  2  0  0  0
    6.1580   -1.6050    0.0000 C   0  0  1  0  0  0
    4.2290    1.6930    0.0000 C   0  0
    7.4840    0.5080    0.0000 C   0  0
    4.5300   -0.0120    0.0000 C   0  0
   13.9520   -3.1050    0.0000 C   0  0  1  0  0  0
    4.5710    2.6330    0.0000 C   0  0
   13.9520   -2.1050    0.0000 C   0  0  1  0  0  0
   13.0860   -3.6050    0.0000 C   0  0  2  0  0  0
    5.2920   -1.1050    0.0000 C   0  0
    7.0240   -2.1050    0.0000 C   0  0
   13.0860   -1.6050    0.0000 C   0  0
   13.0860   -4.6050    0.0000 C   0  0
    3.9280    3.3990    0.0000 C   0  0
    4.2700    4.3390    0.0000 C   0  0  1  0  0  0
   14.8180   -3.6050    0.0000 C   0  0
   13.0860   -0.6050    0.0000 C   0  0
   12.2200   -5.1050    0.0000 C   0  0  1  0  0  0
    7.0240   -3.1050    0.0000 C   0  0
    7.8900   -3.6050    0.0000 C   0  0  1  0  0  0
    7.8900   -4.6050    0.0000 C   0  0
    8.7560   -5.1050    0.0000 C   0  0  1  0  0  0
    5.5560    2.8070    0.0000 C   0  0
    3.6280    5.1050    0.0000 C   0  0  1  0  0  0
    9.6220   -4.6050    0.0000 C   0  0  2  0  0  0
   12.2200   -0.1050    0.0000 C   0  0
    7.0240    0.8950    0.0000 C   0  0
   12.2200    0.8950    0.0000 C   0  0  1  0  0  0
   13.9520   -0.1050    0.0000 C   0  0
   11.3540   -4.6050    0.0000 C   0  0
    5.2550    4.5120    0.0000 C   0  0
   10.4880   -5.1050    0.0000 C   0  0
   14.8180   -0.6050    0.0000 C   0  0
    3.9700    6.0440    0.0000 C   0  0
   11.3540    1.3950    0.0000 C   0  0
    9.6220   -5.6050    0.0000 C   0  0
   14.4120   -4.7180    0.0000 C   0  0
    7.8900    1.3950    0.0000 C   0  0
   10.4880    0.8950    0.0000 C   0  0
    4.9540    6.2180    0.0000 C   0  0
    8.7560    0.8950    0.0000 C   0  0
    9.6220    1.3950    0.0000 C   0  0
   12.5200   -3.3990    0.0000 C   0  0
    6.2620   -4.1970    0.0000 C   0  0
    7.4290   -6.2180    0.0000 C   0  0
    2.0000    5.6970    0.0000 C   0  0
    9.8450    1.6610    0.0000 C   0  0
   10.5920    0.3030    0.0000 C   0  0
 14  1  1  6
  1 38  1  0
 16  2  1  6
  2 42  1  0
  3 23  1  0
  3 48  1  0
  4 24  1  0
  4 52  1  0
  5 33  1  0
  5 58  1  0
 35  6  1  6
  6 59  1  0
  7 29  2  0
 37  8  1  1
  8 60  1  0
 39  9  1  6
  9 61  1  0
 43 10  1  1
 10 63  1  0
 11 42  2  0
 12 48  2  0
 13 14  1  0
 16 13  1  0
 13 19  1  6
 14 15  1  0
 15 18  1  0
 15 20  1  1
 16 17  1  0
 17 25  1  6
 17 26  1  0
 18 22  1  0
 21 23  1  0
 21 24  1  0
 21 31  1  6
 22 29  1  0
 23 27  1  1
 24 28  1  1
 26 34  2  0
 27 32  1  0
 28 33  1  0
 29 30  1  0
 30 39  1  0
 30 46  1  1
 32 41  1  0
 32 44  2  0
 33 45  1  1
 35 34  1  0
 35 36  1  0
 36 37  1  0
 37 40  1  0
 39 49  1  0
 40 47  1  6
 40 51  1  0
 43 41  1  0
 42 53  1  0
 43 50  1  0
 44 48  1  0
 45 47  2  0
 49 55  1  0
 50 54  1  0
 53 56  2  0
 54 57  2  0
 54 62  1  0
 56 57  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04775

> <Synonyms>
Reidispongiolide C

> <Origin>
Drug

> <PreferredName>
Reidispongiolide C

> <Canonical_Smiles>
CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(/C)\C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC

> <MMDid>
38584

> <Molecular_Formula>
C51H84O12

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.59628

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    2.5370    2.0000    0.0000 O   0  0
    8.6790    2.3050    0.0000 N   0  0
    6.8670   -0.5000    0.0000 N   0  0
    5.1350    2.5000    0.0000 N   0  0
    6.8670    2.5000    0.0000 N   0  0
    8.6790    0.6960    0.0000 N   0  0
    6.0010    1.0000    0.0000 N   0  0
    8.9900    3.2560    0.0000 C   0  0
    7.7330    2.0000    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0  2  0  0  0
    7.7330    1.0000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    6.0010    2.0000    0.0000 C   0  0
    9.2630    1.5000    0.0000 C   0  0
    8.3220    4.0000    0.0000 C   0  0
    9.9680    3.4620    0.0000 C   0  0
    3.4030    2.5000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
    7.7330   -1.0000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
    6.8670   -2.5000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
    6.8670   -3.5000    0.0000 C   0  0
    5.1350   -3.5000    0.0000 C   0  0
    6.0010   -4.0000    0.0000 C   0  0
  1 18  1  0
  2  8  1  0
  2  9  1  0
  2 15  1  0
  3 12  1  0
  3 19  1  0
  3 21  1  0
  4 10  1  0
  4 14  1  0
  5  9  1  0
  5 14  2  0
  6 11  1  0
  6 15  2  0
  7 12  2  0
  7 14  1  0
  8 16  1  0
  8 17  1  0
  9 11  2  0
 10 13  1  0
 10 18  1  6
 11 12  1  0
 13 20  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04776

> <Synonyms>
N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL

> <Origin>
Drug

> <PreferredName>
N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL

> <Canonical_Smiles>
CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1

> <MMDid>
38585

> <Molecular_Formula>
C20H28N6O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.232459

$$$$

  SciTegic01210911002D

 12 13  0  0  1  0            999 V2000
    2.3660    2.6830    0.0000 O   0  0
    2.0000   -2.6830    0.0000 O   0  5
    3.7320   -2.6830    0.0000 O   0  0
    2.8660   -2.1830    0.0000 N   0  3
    2.8660    1.8170    0.0000 C   0  0  1  0  0  0
    3.3660    2.6830    0.0000 C   0  0
    2.8660    0.8170    0.0000 C   0  0
    3.7320    0.3170    0.0000 C   0  0
    2.0000    0.3170    0.0000 C   0  0
    3.7320   -0.6830    0.0000 C   0  0
    2.0000   -0.6830    0.0000 C   0  0
    2.8660   -1.1830    0.0000 C   0  0
  5  1  1  1
  1  6  1  0
  2  4  1  0
  3  4  2  0
  4 12  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  CHG  2   2  -1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04777

> <Synonyms>
(R)-4-Nitrostyrene oxide

> <Origin>
Drug

> <PreferredName>
(R)-4-Nitrostyrene oxide

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)[C@@H]2CO2

> <MMDid>
38586

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
    6.8670   -0.9400    0.0000 O   0  0
    7.7330    0.5600    0.0000 O   0  0
    4.2690    1.5600    0.0000 N   0  0
    5.1350    0.0600    0.0000 N   0  0
    3.4030    0.0600    0.0000 N   0  0
    2.5370   -4.4400    0.0000 N   0  0
    4.2690    0.5600    0.0000 C   0  0
    5.1350    2.0600    0.0000 C   0  0  1  0  0  0
    5.1350    3.0600    0.0000 C   0  0
    6.0010    1.5600    0.0000 C   0  0
    6.0010    0.5600    0.0000 C   0  0
    3.4030   -0.9400    0.0000 C   0  0
    4.2690    3.5600    0.0000 C   0  0
    6.0010    3.5600    0.0000 C   0  0
    6.8670    0.0600    0.0000 C   0  0
    2.5370   -1.4400    0.0000 C   0  0
    4.2690   -1.4400    0.0000 C   0  0
    3.4030   -2.9400    0.0000 C   0  0
    2.5370   -2.4400    0.0000 C   0  0
    4.2690   -2.4400    0.0000 C   0  0
    4.2690    4.5600    0.0000 C   0  0
    6.0010    4.5600    0.0000 C   0  0
    5.1350    5.0600    0.0000 C   0  0
    3.4030   -3.9400    0.0000 C   0  0
  1 15  1  0
  2 15  1  0
  3  7  1  0
  3  8  1  0
  4  7  1  0
  4 11  1  0
  5  7  1  0
  5 12  1  0
  6 24  1  0
  8  9  1  0
  8 10  1  1
  9 13  2  0
  9 14  1  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 21  1  0
 14 22  2  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 18 24  1  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04778

> <Synonyms>
SC45647

> <Origin>
Drug

> <PreferredName>
SC45647

> <Canonical_Smiles>
C[C@@H](NC(NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2

> <MMDid>
38587

> <Molecular_Formula>
C18H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.205576

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    4.5980   -0.6550    0.0000 S   0  0
    4.5980    2.3450    0.0000 S   0  0
    4.5980    1.3450    0.0000 O   0  0
    4.5980    3.3450    0.0000 O   0  0
    3.5980    2.3450    0.0000 O   0  0
    5.5980    2.3450    0.0000 O   0  0
    3.7320    0.8450    0.0000 N   0  0
    2.8660   -0.6550    0.0000 C   0  0
    2.8660   -1.6550    0.0000 C   0  0
    3.7320   -0.1550    0.0000 C   0  0
    3.7320   -2.1550    0.0000 C   0  0
    2.0000   -2.1550    0.0000 C   0  0
    3.7320   -3.1550    0.0000 C   0  0
    2.0000   -3.1550    0.0000 C   0  0
    5.4640   -0.1550    0.0000 C   0  0
    2.8660   -3.6550    0.0000 C   0  0
    6.3300   -0.6550    0.0000 C   0  0
  1 10  1  0
  1 15  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
  2  6  2  0
  3  7  1  0
  7 10  2  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  2  0
 13 16  2  0
 14 16  1  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04779

> <Synonyms>
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

> <Origin>
Drug

> <PreferredName>
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

> <Canonical_Smiles>
CCS\C(=N/OS(=O)(=O)O)\Cc1ccccc1

> <MMDid>
38588

> <Molecular_Formula>
C10H13NO4S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
275.028601

$$$$

  SciTegic01210911002D

 62 62  0  0  1  0            999 V2000
   27.1150    7.9400    0.0000 S   0  0
   26.2490    4.4400    0.0000 O   0  0
   24.5170    4.4400    0.0000 O   0  0
   26.2490    7.4400    0.0000 O   0  0
   27.9810    6.4400    0.0000 O   0  0
   24.5170    6.4400    0.0000 O   0  0
   27.9810    3.4400    0.0000 O   0  0
   22.7850    1.4400    0.0000 O   0  0
   27.9810    8.4400    0.0000 O   0  0
   26.6150    8.8060    0.0000 O   0  0
   27.6150    7.0740    0.0000 O   0  0
   21.0530    4.4400    0.0000 O   0  0
   21.9190    1.9400    0.0000 O   0  0
   22.7850    3.4400    0.0000 N   0  0
   26.2490    6.4400    0.0000 C   0  0  1  0  0  0
   27.1150    5.9400    0.0000 C   0  0  2  0  0  0
   25.3830    5.9400    0.0000 C   0  0  2  0  0  0
   27.1150    4.9400    0.0000 C   0  0  1  0  0  0
   25.3830    4.9400    0.0000 C   0  0  1  0  0  0
   27.9810    4.4400    0.0000 C   0  0
   24.5170    3.4400    0.0000 C   0  0
   23.6510    2.9400    0.0000 C   0  0  1  0  0  0
   23.6510    1.9400    0.0000 C   0  0  1  0  0  0
   14.1240    3.4400    0.0000 C   0  0
   14.9900    2.9400    0.0000 C   0  0
   13.2580    2.9400    0.0000 C   0  0
   15.8560    3.4400    0.0000 C   0  0
   16.7220    2.9400    0.0000 C   0  0
   12.3920    3.4400    0.0000 C   0  0
   17.5880    3.4400    0.0000 C   0  0
   11.5260    2.9400    0.0000 C   0  0
   18.4540    2.9400    0.0000 C   0  0
   19.3200    3.4400    0.0000 C   0  0
   20.1860    2.9400    0.0000 C   0  0
   21.0530    3.4400    0.0000 C   0  0  2  0  0  0
   10.6600    3.4400    0.0000 C   0  0
    9.7940    2.9400    0.0000 C   0  0
   21.9190    2.9400    0.0000 C   0  0
   24.5170    1.4400    0.0000 C   0  0
    8.9280    3.4400    0.0000 C   0  0
    8.0620    2.9400    0.0000 C   0  0
    7.1960    3.4400    0.0000 C   0  0
    6.3300    2.9400    0.0000 C   0  0
   24.5170    0.4400    0.0000 C   0  0
   25.3830   -0.0600    0.0000 C   0  0
   25.3830   -1.0600    0.0000 C   0  0
   26.2490   -1.5600    0.0000 C   0  0
   26.2490   -2.5600    0.0000 C   0  0
   27.1150   -3.0600    0.0000 C   0  0
    5.4640    3.4400    0.0000 C   0  0
   27.1150   -4.0600    0.0000 C   0  0
   27.9810   -4.5600    0.0000 C   0  0
   27.9810   -5.5600    0.0000 C   0  0
    4.5980    2.9400    0.0000 C   0  0
   28.8470   -6.0600    0.0000 C   0  0
    3.7320    3.4400    0.0000 C   0  0
   28.8470   -7.0600    0.0000 C   0  0
   29.7130   -7.5600    0.0000 C   0  0
    2.8660    2.9400    0.0000 C   0  0
   29.7130   -8.5600    0.0000 C   0  0
    2.0000    3.4400    0.0000 C   0  0
   30.5790   -9.0600    0.0000 C   0  0
  1  4  1  0
  1  9  1  0
  1 10  2  0
  1 11  2  0
  2 18  1  0
  2 19  1  0
 19  3  1  1
  3 21  1  0
 15  4  1  1
 16  5  1  1
 17  6  1  6
  7 20  1  0
 23  8  1  1
 35 12  1  1
 13 38  2  0
 22 14  1  1
 14 38  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  1
 21 22  1  0
 22 23  1  0
 23 39  1  0
 24 25  1  0
 24 26  1  0
 25 27  1  0
 26 29  1  0
 27 28  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 38  1  0
 36 37  1  0
 37 40  1  0
 39 44  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 50  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 51  1  0
 50 54  1  0
 51 52  1  0
 52 53  1  0
 53 55  1  0
 54 56  1  0
 55 57  1  0
 56 59  1  0
 57 58  1  0
 58 60  1  0
 59 61  1  0
 60 62  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04780

> <Synonyms>
Sulfatide

> <Origin>
Drug

> <PreferredName>
Sulfatide

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
38589

> <Molecular_Formula>
C48H93NO12S

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.64185

$$$$

  SciTegic01210911002D

 12 13  0  0  1  0            999 V2000
    2.3660    2.6830    0.0000 O   0  0
    2.0000   -2.6830    0.0000 O   0  5
    3.7320   -2.6830    0.0000 O   0  0
    2.8660   -2.1830    0.0000 N   0  3
    2.8660    1.8170    0.0000 C   0  0  2  0  0  0
    3.3660    2.6830    0.0000 C   0  0
    2.8660    0.8170    0.0000 C   0  0
    3.7320    0.3170    0.0000 C   0  0
    2.0000    0.3170    0.0000 C   0  0
    3.7320   -0.6830    0.0000 C   0  0
    2.0000   -0.6830    0.0000 C   0  0
    2.8660   -1.1830    0.0000 C   0  0
  5  1  1  6
  1  6  1  0
  2  4  1  0
  3  4  2  0
  4 12  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
M  CHG  2   2  -1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04782

> <Synonyms>
(S)-4-Nitrostyrene oxide

> <Origin>
Drug

> <PreferredName>
(S)-4-Nitrostyrene oxide

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)[C@H]2CO2

> <MMDid>
38590

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210911002D

 68 69  0  0  1  0            999 V2000
   10.2360    1.9190    0.0000 O   0  0
   10.1600    0.4710    0.0000 O   0  0
   16.2220   -3.0290    0.0000 O   0  0
   17.0880   -5.5290    0.0000 O   0  0
   13.5060   -3.2030    0.0000 O   0  0
   14.1480   -4.0890    0.0000 O   0  0
    9.2940   -4.0290    0.0000 O   0  0
    5.3400    0.2780    0.0000 O   0  0
   12.7580   -1.0290    0.0000 O   0  0
    4.2270    1.6050    0.0000 O   0  0
   10.1600   -5.5290    0.0000 O   0  0
   17.0880   -1.5290    0.0000 O   0  0
   11.8920    1.4710    0.0000 O   0  0
    3.3580    6.5290    0.0000 O   0  0
    2.7660    4.9020    0.0000 N   0  0
   10.5020    0.4110    0.0000 C   0  0  1  0  0  0
    9.7360    1.0530    0.0000 C   0  0  2  0  0  0
    8.7520    0.8800    0.0000 C   0  0  2  0  0  0
   10.1600   -0.5290    0.0000 C   0  0  2  0  0  0
    9.2940   -1.0290    0.0000 C   0  0  1  0  0  0
    7.8120    1.2220    0.0000 C   0  0
   11.4870    0.5840    0.0000 C   0  0
   16.2220   -4.0290    0.0000 C   0  0  1  0  0  0
   15.3560   -3.5290    0.0000 C   0  0  1  0  0  0
    7.9850    0.2370    0.0000 C   0  0
   16.2220   -5.0290    0.0000 C   0  0  2  0  0  0
    7.0460    0.5790    0.0000 C   0  0
   14.4900   -3.0290    0.0000 C   0  0  2  0  0  0
    8.4280   -0.5290    0.0000 C   0  0
   15.3560   -5.5290    0.0000 C   0  0
    9.2940   -2.0290    0.0000 C   0  0
   14.4900   -2.0290    0.0000 C   0  0
   17.0880   -3.5290    0.0000 C   0  0
    6.1060    0.9210    0.0000 C   0  0
    5.9320    1.9060    0.0000 C   0  0  1  0  0  0
   14.4900   -5.0290    0.0000 C   0  0  1  0  0  0
   14.4900   -1.0290    0.0000 C   0  0
   10.1600   -2.5290    0.0000 C   0  0
   10.1600   -3.5290    0.0000 C   0  0  1  0  0  0
    9.7360    2.7850    0.0000 C   0  0
   11.0260   -4.0290    0.0000 C   0  0
   11.0260   -5.0290    0.0000 C   0  0  1  0  0  0
   13.6240   -0.5290    0.0000 C   0  0  1  0  0  0
    4.9930    2.2480    0.0000 C   0  0  1  0  0  0
   15.3560   -1.5290    0.0000 C   0  0
   11.8920   -5.5290    0.0000 C   0  0  2  0  0  0
   16.2220   -2.0290    0.0000 C   0  0
   11.0260    0.9710    0.0000 C   0  0
   13.6240   -5.5290    0.0000 C   0  0
    6.6980    2.5490    0.0000 C   0  0
   12.7580   -5.0290    0.0000 C   0  0
   13.6240    0.4710    0.0000 C   0  0
    4.8190    3.2330    0.0000 C   0  0
   11.8920   -6.5290    0.0000 C   0  0
   17.0880   -6.5290    0.0000 C   0  0
   12.7580    0.9710    0.0000 C   0  0
   11.0260    1.9710    0.0000 C   0  0
   12.7580    1.9710    0.0000 C   0  0
   11.8920    2.4710    0.0000 C   0  0
   13.1640   -3.9160    0.0000 C   0  0
    3.8790    3.5750    0.0000 C   0  0
    8.4280   -3.5290    0.0000 C   0  0
   12.1160    0.2050    0.0000 C   0  0
   12.7580   -2.0290    0.0000 C   0  0
    3.2870    1.9470    0.0000 C   0  0
    3.7060    4.5600    0.0000 C   0  0
    2.0000    4.2590    0.0000 C   0  0
    2.5920    5.8860    0.0000 C   0  0
 17  1  1  6
  1 40  1  0
 19  2  1  1
  2 48  1  0
 24  3  1  1
  3 47  1  0
 26  4  1  1
  4 55  1  0
 28  5  1  1
 36  6  1  1
  6 60  1  0
 39  7  1  1
  7 62  1  0
  8 34  2  0
 43  9  1  6
  9 64  1  0
 10 44  1  0
 10 65  1  0
 42 11  1  1
 12 47  2  0
 13 48  2  0
 14 68  2  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 17  1  0
 19 16  1  0
 16 22  1  6
 17 18  1  0
 18 21  1  0
 18 25  1  1
 19 20  1  0
 20 29  1  6
 20 31  1  0
 21 27  1  0
 23 24  1  0
 23 26  1  0
 23 33  1  6
 24 28  1  0
 26 30  1  0
 27 34  1  0
 28 32  1  0
 30 36  1  0
 31 38  2  0
 32 37  1  0
 32 45  2  0
 34 35  1  0
 35 44  1  0
 35 50  1  1
 36 49  1  0
 37 43  1  0
 38 39  1  0
 39 41  1  0
 41 42  1  0
 42 46  1  0
 43 52  1  0
 44 53  1  6
 45 47  1  0
 46 51  1  0
 46 54  1  6
 48 57  1  0
 49 51  2  0
 52 56  1  0
 53 61  1  0
 56 58  2  0
 56 63  1  0
 57 59  2  0
 58 59  1  0
 61 66  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04783

> <Synonyms>
Sphinxolide B

> <Origin>
Drug

> <PreferredName>
Sphinxolide B

> <Canonical_Smiles>
CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C/C=C(\C)/C[C@H](CC2=CC(=O)O[C@@H]([C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@@H](O)C[C@@H](OC)\C=C\[C@@H]1C)OC)[C@H]2O)OC

> <MMDid>
38591

> <Molecular_Formula>
C53H85NO14

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
959.597009

$$$$

  SciTegic01210911002D

  9  9  0  0  1  0            999 V2000
    3.7320    1.4400    0.0000 O   0  0
    2.8660    0.9400    0.0000 C   0  0  1  0  0  0
    2.8660   -0.0600    0.0000 C   0  0
    2.0000    1.4400    0.0000 C   0  0
    3.7320   -0.5600    0.0000 C   0  0
    2.0000   -0.5600    0.0000 C   0  0
    3.7320   -1.5600    0.0000 C   0  0
    2.0000   -1.5600    0.0000 C   0  0
    2.8660   -2.0600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04784

> <Synonyms>
Methylphenyl carbinol

> <Origin>
Drug

> <PreferredName>
Methylphenyl carbinol

> <Canonical_Smiles>
C[C@@H](O)c1ccccc1

> <MMDid>
38592

> <Molecular_Formula>
C8H10O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.073165

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
    2.6040    1.1570    0.0000 O   0  0
    3.9710    5.3000    0.0000 O   0  0
    6.1530    2.3070    0.0000 O   0  0
   13.1990   -3.5890    0.0000 O   0  0
   15.4450   -4.9870    0.0000 O   0  0
   11.3840   -2.7690    0.0000 O   0  0
   12.2960    0.6310    0.0000 O   0  0
    9.8980   -1.4450    0.0000 O   0  0
   13.4990    1.0630    0.0000 O   0  0
   12.9280   -1.8780    0.0000 N   0  0
   15.2100    0.7920    0.0000 N   0  0
    2.9140    2.1080    0.0000 C   0  0  2  0  0  0
    4.4490    3.3510    0.0000 C   0  0  1  0  0  0
    3.5830    1.3650    0.0000 C   0  0
    4.7080    4.3170    0.0000 C   0  0  2  0  0  0
    6.5720    3.8700    0.0000 C   0  0  1  0  0  0
    6.9300    2.9360    0.0000 C   0  0  2  0  0  0
    2.0000    2.5150    0.0000 C   0  0
    2.1040    3.5090    0.0000 C   0  0
    4.1900    2.3850    0.0000 C   0  0
    7.8960    2.6770    0.0000 C   0  0  2  0  0  0
    7.1170    4.7080    0.0000 C   0  0
    8.6040    3.3840    0.0000 C   0  0
    8.1550    1.7110    0.0000 C   0  0
    9.1210    1.4520    0.0000 C   0  0
   13.5570   -2.6560    0.0000 C   0  0  2  0  0  0
   13.1860   -0.9120    0.0000 C   0  0  1  0  0  0
   14.5450   -2.4990    0.0000 C   0  0
   15.1740   -3.2760    0.0000 C   0  0
   14.8160   -4.2100    0.0000 C   0  0  1  0  0  0
   13.8280   -4.3660    0.0000 C   0  0  2  0  0  0
   14.1200   -0.5540    0.0000 C   0  0  2  0  0  0
   11.9290   -1.9310    0.0000 C   0  0
   12.3480   -0.3680    0.0000 C   0  0
   11.5710   -0.9970    0.0000 C   0  0
    9.8280    2.1600    0.0000 C   0  0
    9.3800    0.4860    0.0000 C   0  0
   13.4700   -5.3000    0.0000 C   0  0
   14.8970   -1.1830    0.0000 C   0  0
   10.6050   -0.7380    0.0000 C   0  0
   10.3460    0.2280    0.0000 C   0  0
   14.2760    0.4340    0.0000 C   0  0
   15.3670    1.7800    0.0000 C   0  0
 12  1  1  6
  1 14  1  0
  2 13  1  0
  2 15  1  0
 13  3  1  1
 17  3  1  6
  4 26  1  0
  4 31  1  0
 30  5  1  6
  6 33  1  0
  7 34  2  0
  8 40  2  0
  9 42  2  0
 10 26  1  0
 27 10  1  6
 10 33  1  0
 11 42  1  0
 11 43  1  0
 12 13  1  0
 12 14  1  1
 12 18  1  0
 13 20  1  6
 15 16  1  0
 15 19  1  6
 16 17  1  0
 16 22  1  6
 17 21  1  0
 18 19  2  0
 21 23  1  6
 21 24  1  0
 24 25  2  0
 25 36  1  0
 25 37  1  0
 26 28  1  6
 27 32  1  0
 27 34  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 38  1  6
 32 39  1  1
 32 42  1  0
 33 35  2  0
 34 35  1  0
 35 40  1  0
 37 41  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04785

> <Synonyms>
Streptolydigin

> <Origin>
Drug

> <PreferredName>
Streptolydigin

> <Canonical_Smiles>
CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=C(C(=O)\C=C\C(=C\[C@@H](C)[C@@H]3O[C@]4(C)O[C@@H](C=C[C@]45CO5)[C@@H]3C)\C)C1=O)O

> <MMDid>
38593

> <Molecular_Formula>
C32H44N2O9

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.304683

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    2.0000    1.3050    0.0000 S   0  0
    2.8660   -0.1950    0.0000 O   0  0
    3.7320    1.3050    0.0000 N   0  0
    8.1770   -0.3160    0.0000 N   0  0
   10.8330   -0.8600    0.0000 N   0  0
    3.7320   -0.6950    0.0000 C   0  0
    4.5980   -0.1950    0.0000 C   0  0
    4.5980    0.8050    0.0000 C   0  0
    5.4920   -0.7290    0.0000 C   0  0
    4.2320   -1.5610    0.0000 C   0  0
    3.2320   -1.5610    0.0000 C   0  0
    6.3980   -0.2150    0.0000 C   0  0
    7.2620   -0.7190    0.0000 C   0  0
    5.4920    1.3400    0.0000 C   0  0
    6.3980    0.8260    0.0000 C   0  0
    2.8660    0.8050    0.0000 C   0  0
    7.3630   -1.7140    0.0000 C   0  0
    8.8440   -1.0610    0.0000 C   0  0
    8.3400   -1.9250    0.0000 C   0  0
    8.3890    0.6620    0.0000 C   0  0
    9.8380   -0.9610    0.0000 C   0  0
  1 16  2  0
  2  6  1  0
  2 16  1  0
  3  8  1  0
  3 16  1  0
  4 13  1  0
  4 18  1  0
  4 20  1  0
  5 21  3  0
  6  7  1  0
  6 10  1  0
  6 11  1  0
  7  8  1  0
  7  9  2  0
  8 14  2  0
  9 12  1  0
 12 13  1  0
 12 15  2  0
 13 17  2  0
 14 15  1  0
 17 19  1  0
 18 19  2  0
 18 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04787

> <Synonyms>
Tanaproget

> <Origin>
Drug

> <PreferredName>
Tanaproget

> <Canonical_Smiles>
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N

> <MMDid>
38594

> <Molecular_Formula>
C16H15N3OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.093583

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    9.9320    0.1240    0.0000 S   0  0
    3.4120    1.0580    0.0000 P   0  0
    6.9720    2.4880    0.0000 O   0  0
    4.3630    1.3670    0.0000 O   0  0
    6.1230   -1.6820    0.0000 O   0  0
    8.7010   -1.3960    0.0000 O   0  0
    8.9340    2.7300    0.0000 O   0  0
    7.2610    3.1780    0.0000 O   0  0
    9.2460   -2.2350    0.0000 O   0  0
    2.4610    0.7490    0.0000 O   0  0
    3.1030    2.0090    0.0000 O   0  0
    3.7210    0.1070    0.0000 O   0  0
    4.4290   -2.0420    0.0000 O   0  0
    4.1360   -0.7970    0.0000 N   0  0
   10.6980   -1.2920    0.0000 N   0  0
    7.7090    1.5050    0.0000 C   0  0  1  0  0  0
    7.4500    0.5400    0.0000 C   0  0  2  0  0  0
    5.1060    0.6980    0.0000 C   0  0  1  0  0  0
    5.0020   -0.2970    0.0000 C   0  0  2  0  0  0
    5.9150   -0.7040    0.0000 C   0  0  1  0  0  0
    9.1550   -0.5050    0.0000 C   0  0  2  0  0  0
    9.5740    1.0580    0.0000 C   0  0
    7.9680    2.4710    0.0000 C   0  0
    9.7000   -1.3440    0.0000 C   0  0
    5.3800   -2.3510    0.0000 C   0  0
    5.5880   -3.3290    0.0000 C   0  0
  1 21  1  0
  1 22  1  0
  2  4  1  0
  2 10  1  0
  2 11  1  0
  2 12  2  0
  3 16  1  0
 17  3  1  1
 18  4  1  1
 20  5  1  6
  5 25  1  0
 21  6  1  6
  7 23  1  0
  8 23  2  0
  9 24  2  0
 13 25  2  0
 19 14  1  6
 15 24  1  0
 16 18  1  0
 16 22  1  6
 16 23  1  1
 17 20  1  0
 17 21  1  0
 18 19  1  0
 19 20  1  0
 21 24  1  1
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04788

> <Synonyms>
Tagetitoxin

> <Origin>
Drug

> <PreferredName>
Tagetitoxin

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@]2(CS[C@](O)([C@@H]1O2)C(=O)N)C(=O)O

> <MMDid>
38595

> <Molecular_Formula>
C11H17N2O11PS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.029071

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    4.2690   -0.2600    0.0000 O   0  0
   12.1200    1.2810    0.0000 O   0  0
   15.5880    0.2940    0.0000 O   0  0
   14.7270   -1.2090    0.0000 O   0  0
   15.5760    3.2940    0.0000 O   0  0
   13.8440    3.2880    0.0000 O   0  0
    6.0290   -1.2250    0.0000 N   0  0
    6.0290   -3.2940    0.0000 N   0  0
    8.6670   -1.7320    0.0000 N   0  0
    4.2690   -3.2600    0.0000 N   0  0
    3.4030   -1.7600    0.0000 N   0  0
   12.9910   -0.2160    0.0000 N   0  0
    2.5370   -3.2600    0.0000 N   0  0
    6.9350   -1.7390    0.0000 C   0  0  2  0  0  0
    6.9350   -2.7810    0.0000 C   0  0
    7.7990   -1.2360    0.0000 C   0  0
    5.1350   -1.7600    0.0000 C   0  0
    5.1350   -2.7600    0.0000 C   0  0
    6.0170   -0.2250    0.0000 C   0  0
    4.2690   -1.2600    0.0000 C   0  0
    9.5310   -1.2290    0.0000 C   0  0
    3.4030   -2.7600    0.0000 C   0  0
   10.3990   -1.7260    0.0000 C   0  0
    9.5270   -0.2290    0.0000 C   0  0
   13.8560    0.2880    0.0000 C   0  0  1  0  0  0
   11.2590   -0.2220    0.0000 C   0  0
   13.8520    1.2880    0.0000 C   0  0
   11.2630   -1.2220    0.0000 C   0  0
   10.3910    0.2740    0.0000 C   0  0
   12.1230    0.2810    0.0000 C   0  0
   14.7160    1.7910    0.0000 C   0  0
   14.7230   -0.2090    0.0000 C   0  0
   14.7120    2.7910    0.0000 C   0  0
  1 20  2  0
  2 30  2  0
  3 32  1  0
  4 32  2  0
  5 33  1  0
  6 33  2  0
  7 14  1  0
  7 17  1  0
  7 19  1  0
  8 15  1  0
  8 18  1  0
  9 16  1  0
  9 21  1  0
 10 18  1  0
 10 22  1  0
 11 20  1  0
 11 22  2  0
 12 25  1  0
 12 30  1  0
 13 22  1  0
 14 15  1  0
 14 16  1  1
 17 18  2  0
 17 20  1  0
 21 23  2  0
 21 24  1  0
 23 28  1  0
 24 29  2  0
 25 27  1  1
 25 32  1  0
 26 28  2  0
 26 29  1  0
 26 30  1  0
 27 31  1  0
 31 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04789

> <Synonyms>
5-methyltetrahydrofolate

> <Origin>
Drug

> <PreferredName>
5-methyltetrahydrofolate

> <Canonical_Smiles>
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC3=C1C(=O)N=C(N)N3

> <MMDid>
38596

> <Molecular_Formula>
C20H25N7O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.186633

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    8.8940    0.8000    0.0000 O   0  0
    6.9970   -0.8130    0.0000 O   0  0
    9.2040   -1.7600    0.0000 O   0  0
    6.6880    1.7560    0.0000 O   0  0
   13.4760   -0.8900    0.0000 N   0  0
    2.4150    0.8930    0.0000 N   0  0
   12.1870    0.2670    0.0000 N   0  0
    3.7020   -0.2660    0.0000 N   0  0
    7.9480   -0.5040    0.0000 C   0  0  1  0  0  0
    7.9480    0.4960    0.0000 C   0  0  1  0  0  0
    8.8940   -0.8090    0.0000 C   0  0  1  0  0  0
    6.9970    0.8050    0.0000 C   0  0  2  0  0  0
    9.4780   -0.0040    0.0000 C   0  0
    6.4090   -0.0040    0.0000 C   0  0
   10.1830   -1.9660    0.0000 C   0  0
    5.7090    1.9640    0.0000 C   0  0
   10.8510   -1.2220    0.0000 C   0  0
    5.0400    1.2200    0.0000 C   0  0
   10.4940   -2.9160    0.0000 C   0  0
    5.4000    2.9150    0.0000 C   0  0
   11.8290   -1.4280    0.0000 C   0  0
    4.0620    1.4280    0.0000 C   0  0
   11.4720   -3.1230    0.0000 C   0  0
    4.4220    3.1230    0.0000 C   0  0
   12.1400   -2.3780    0.0000 C   0  0
    3.7530    2.3790    0.0000 C   0  0
   12.4970   -0.6840    0.0000 C   0  0
    3.3930    0.6850    0.0000 C   0  0
 10  1  1  1
  1 13  1  0
  9  2  1  1
  2 14  1  0
 11  3  1  1
  3 15  1  0
 12  4  1  6
  4 16  1  0
  5 27  1  0
  6 28  1  0
  7 27  2  0
  8 28  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 17  2  0
 15 19  1  0
 16 18  2  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 21 27  1  0
 22 26  2  0
 22 28  1  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04790

> <Synonyms>
2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Origin>
Drug

> <PreferredName>
2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Canonical_Smiles>
NC(=N)c1cccc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4cccc(c4)C(=N)N)c1

> <MMDid>
38597

> <Molecular_Formula>
C20H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.164106

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    6.9970   -0.3760    0.0000 O   0  0
    8.8940    1.2370    0.0000 O   0  0
    6.6880    2.1930    0.0000 O   0  0
    9.2040   -1.3230    0.0000 O   0  0
    2.4150    1.3300    0.0000 N   0  0
    3.7020    0.1710    0.0000 N   0  0
   13.4290   -3.0980    0.0000 N   0  0
   13.7860   -1.4030    0.0000 N   0  0
    7.9480    0.9330    0.0000 C   0  0  1  0  0  0
    7.9480   -0.0670    0.0000 C   0  0  1  0  0  0
    6.9970    1.2420    0.0000 C   0  0  1  0  0  0
    8.8940   -0.3720    0.0000 C   0  0  2  0  0  0
    6.4090    0.4330    0.0000 C   0  0
    9.4780    0.4330    0.0000 C   0  0
    5.7090    2.4010    0.0000 C   0  0
   10.1830   -1.5290    0.0000 C   0  0
    5.0400    1.6570    0.0000 C   0  0
   10.8510   -0.7850    0.0000 C   0  0
   10.4940   -2.4790    0.0000 C   0  0
    5.4000    3.3520    0.0000 C   0  0
    4.0620    1.8650    0.0000 C   0  0
   11.8290   -0.9910    0.0000 C   0  0
   11.4720   -2.6860    0.0000 C   0  0
    4.4220    3.5600    0.0000 C   0  0
   12.1400   -1.9410    0.0000 C   0  0
    3.7530    2.8160    0.0000 C   0  0
    3.3930    1.1220    0.0000 C   0  0
   13.1180   -2.1480    0.0000 C   0  0
 10  1  1  1
  1 13  1  0
  9  2  1  1
  2 14  1  0
 11  3  1  1
  3 15  1  0
 12  4  1  6
  4 16  1  0
  5 27  1  0
  6 27  2  0
  7 28  1  0
  8 28  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 17  2  0
 15 20  1  0
 16 18  2  0
 16 19  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 26  2  0
 21 27  1  0
 22 25  2  0
 23 25  1  0
 24 26  1  0
 25 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04791

> <Synonyms>
2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Origin>
Drug

> <PreferredName>
2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Canonical_Smiles>
NC(=N)c1ccc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4cccc(c4)C(=N)N)cc1

> <MMDid>
38598

> <Molecular_Formula>
C20H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.164106

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    9.3940    0.7990    0.0000 O   0  0
    7.4970   -0.8150    0.0000 O   0  0
    9.7050   -1.7610    0.0000 O   0  0
    7.1880    1.7540    0.0000 O   0  0
   13.9300   -3.5360    0.0000 N   0  0
    2.9670    3.5370    0.0000 N   0  0
   14.2870   -1.8420    0.0000 N   0  0
    2.6060    1.8430    0.0000 N   0  0
    8.4480   -0.5060    0.0000 C   0  0  1  0  0  0
    8.4480    0.4940    0.0000 C   0  0  1  0  0  0
    9.3940   -0.8100    0.0000 C   0  0  1  0  0  0
    7.4970    0.8030    0.0000 C   0  0  2  0  0  0
    9.9780   -0.0060    0.0000 C   0  0
    6.9090   -0.0060    0.0000 C   0  0
   10.6840   -1.9670    0.0000 C   0  0
    6.2100    1.9620    0.0000 C   0  0
   10.9940   -2.9180    0.0000 C   0  0
   11.3520   -1.2230    0.0000 C   0  0
    5.9010    2.9130    0.0000 C   0  0
    5.5410    1.2190    0.0000 C   0  0
   11.9730   -3.1240    0.0000 C   0  0
   12.3300   -1.4290    0.0000 C   0  0
    4.9230    3.1210    0.0000 C   0  0
    4.5630    1.4270    0.0000 C   0  0
   12.6410   -2.3800    0.0000 C   0  0
    4.2540    2.3780    0.0000 C   0  0
   13.6190   -2.5860    0.0000 C   0  0
    3.2760    2.5860    0.0000 C   0  0
 10  1  1  1
  1 13  1  0
  9  2  1  1
  2 14  1  0
 11  3  1  1
  3 15  1  0
 12  4  1  6
  4 16  1  0
  5 27  1  0
  6 28  1  0
  7 27  2  0
  8 28  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  2  0
 21 25  2  0
 22 25  1  0
 23 26  2  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04792

> <Synonyms>
2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Origin>
Drug

> <PreferredName>
2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Canonical_Smiles>
NC(=N)c1ccc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4ccc(cc4)C(=N)N)cc1

> <MMDid>
38599

> <Molecular_Formula>
C20H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.164106

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    6.9970   -0.3760    0.0000 O   0  0
    8.8940    1.2370    0.0000 O   0  0
    6.6880    2.1930    0.0000 O   0  0
    9.2040   -1.3230    0.0000 O   0  0
    2.4150    1.3300    0.0000 N   0  0
    3.7020    0.1710    0.0000 N   0  0
   13.4290   -3.0980    0.0000 N   0  0
   13.7860   -1.4030    0.0000 N   0  0
    7.9480    0.9330    0.0000 C   0  0  1  0  0  0
    7.9480   -0.0670    0.0000 C   0  0  1  0  0  0
    6.9970    1.2420    0.0000 C   0  0  2  0  0  0
    8.8940   -0.3720    0.0000 C   0  0  1  0  0  0
    6.4090    0.4330    0.0000 C   0  0
    9.4780    0.4330    0.0000 C   0  0
    5.7090    2.4010    0.0000 C   0  0
   10.1830   -1.5290    0.0000 C   0  0
    5.0400    1.6570    0.0000 C   0  0
   10.8510   -0.7850    0.0000 C   0  0
   10.4940   -2.4790    0.0000 C   0  0
    5.4000    3.3520    0.0000 C   0  0
    4.0620    1.8650    0.0000 C   0  0
   11.8290   -0.9910    0.0000 C   0  0
   11.4720   -2.6860    0.0000 C   0  0
    4.4220    3.5600    0.0000 C   0  0
   12.1400   -1.9410    0.0000 C   0  0
    3.7530    2.8160    0.0000 C   0  0
    3.3930    1.1220    0.0000 C   0  0
   13.1180   -2.1480    0.0000 C   0  0
 10  1  1  1
  1 13  1  0
  9  2  1  1
  2 14  1  0
 11  3  1  6
  3 15  1  0
 12  4  1  1
  4 16  1  0
  5 27  1  0
  6 27  2  0
  7 28  1  0
  8 28  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 15 17  2  0
 15 20  1  0
 16 18  2  0
 16 19  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  2  0
 21 26  2  0
 21 27  1  0
 22 25  2  0
 23 25  1  0
 24 26  1  0
 25 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04793

> <Synonyms>
2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Origin>
Drug

> <PreferredName>
2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

> <Canonical_Smiles>
NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(=N)N)cc1

> <MMDid>
38600

> <Molecular_Formula>
C20H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.164106

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    2.8090    0.7130    0.0000 S   0  0
    6.1440   -2.2520    0.0000 F   0  0
    6.9140   -1.0660    0.0000 F   0  0
    4.9580   -1.4820    0.0000 F   0  0
    5.3120    1.6610    0.0000 O   0  0
    6.4710    0.3740    0.0000 O   0  0
    4.7770    0.0140    0.0000 C   0  0
    4.5690    0.9920    0.0000 C   0  0
    3.6180    1.3010    0.0000 C   0  0
    5.7280   -0.2960    0.0000 C   0  0
    3.3090    2.2520    0.0000 C   0  0
    5.9360   -1.2740    0.0000 C   0  0
    2.3090    2.2520    0.0000 C   0  0
    2.0000    1.3010    0.0000 C   0  0
  1  9  1  0
  1 14  1  0
  2 12  1  0
  3 12  1  0
  4 12  1  0
  5  8  2  0
  6 10  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04795

> <Synonyms>
Thenoyltrifluoroacetone

> <Origin>
Drug

> <PreferredName>
Thenoyltrifluoroacetone

> <Canonical_Smiles>
FC(F)(F)C(=O)CC(=O)c1cccs1

> <MMDid>
38601

> <Molecular_Formula>
C8H5F3O2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.9962356

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
    5.4640   -5.3860    0.0000 O   0  0
    2.0000   -5.3860    0.0000 O   0  0
    8.9420    5.8780    0.0000 O   0  0
    5.4640    0.6140    0.0000 C   0  0  2  0  0  0
    6.4100    0.9190    0.0000 C   0  0  2  0  0  0
    5.4640   -0.3860    0.0000 C   0  0
    6.9940    0.1140    0.0000 C   0  0
    6.4100   -0.6900    0.0000 C   0  0
    4.5980    1.1140    0.0000 C   0  0
    6.7210    1.8700    0.0000 C   0  0  1  0  0  0
    4.5980   -0.8860    0.0000 C   0  0
    5.4640    1.6140    0.0000 C   0  0
    3.7320    0.6140    0.0000 C   0  0
    3.7320   -0.3860    0.0000 C   0  0
    7.7000    2.0760    0.0000 C   0  0
    6.0530    2.6140    0.0000 C   0  0
    4.5980   -1.8860    0.0000 C   0  0
    3.7320   -2.3860    0.0000 C   0  0
    8.0100    3.0260    0.0000 C   0  0
    3.7320   -3.3860    0.0000 C   0  0
    4.5980   -3.8860    0.0000 C   0  0
    2.8660   -3.8860    0.0000 C   0  0
    4.5980   -4.8860    0.0000 C   0  0  2  0  0  0
    2.8660   -4.8860    0.0000 C   0  0  2  0  0  0
    8.3210    3.9770    0.0000 C   0  0
    3.7320   -5.3860    0.0000 C   0  0
    8.6320    4.9270    0.0000 C   0  0
    7.6810    5.2380    0.0000 C   0  0
    9.5820    4.6170    0.0000 C   0  0
 23  1  1  1
 24  2  1  6
  3 27  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  6
  4 12  1  1
  5  7  1  1
  5 10  1  0
  6  8  1  0
  6 11  1  0
  7  8  1  0
  9 13  1  0
 10 15  1  0
 10 16  1  6
 11 14  1  0
 11 17  2  0
 13 14  1  0
 15 19  1  0
 17 18  1  0
 18 20  2  0
 19 25  3  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 26  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04796

> <Synonyms>
19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522

> <Origin>
Drug

> <PreferredName>
19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522

> <Canonical_Smiles>
C[C@H](CC#CC(C)(C)O)[C@H]1CCC2\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC[C@]12C

> <MMDid>
38602

> <Molecular_Formula>
C26H40O3

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.297745

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    6.4510    2.8360    0.0000 F   0  0
    2.6690   -1.2420    0.0000 O   0  0
    6.1810   -1.3360    0.0000 N   0  0
    7.7110   -1.8360    0.0000 N   0  0
    7.1270   -2.6400    0.0000 N   0  0
    2.5000    0.3670    0.0000 N   0  0
    7.4380   -0.0800    0.0000 C   0  0
    7.1270   -1.0310    0.0000 C   0  0
    6.1810   -2.3360    0.0000 C   0  0
    5.3150   -0.8360    0.0000 C   0  0
    4.4490   -1.3360    0.0000 C   0  0
    8.4160    0.1260    0.0000 C   0  0
    6.7700    0.6640    0.0000 C   0  0
    5.3150   -2.8360    0.0000 C   0  0
    3.5830   -0.8360    0.0000 C   0  0
    4.4490   -2.3360    0.0000 C   0  0
    3.4780    0.1590    0.0000 C   0  0
    4.2210    0.8280    0.0000 C   0  0
    2.0000   -0.4990    0.0000 C   0  0
    4.0130    1.8060    0.0000 C   0  0
    5.1720    0.5190    0.0000 C   0  0
    4.7560    2.4750    0.0000 C   0  0
    5.9160    1.1880    0.0000 C   0  0
    5.7080    2.1660    0.0000 C   0  0
  1 24  1  0
  2 15  1  0
  2 19  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4  8  2  0
  5  9  2  0
  6 17  1  0
  6 19  2  0
  7  8  1  0
  7 12  1  0
  7 13  1  0
  9 14  1  0
 10 11  2  0
 11 15  1  0
 11 16  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04797

> <Synonyms>
Triazolopyridine

> <Origin>
Drug

> <PreferredName>
Triazolopyridine

> <Canonical_Smiles>
CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4

> <MMDid>
38603

> <Molecular_Formula>
C18H15FN4O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.1229892

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    4.2110   -2.3290    0.0000 S   0  0
    6.4710   -1.0690    0.0000 O   0  0
    6.4430    2.2100    0.0000 O   0  0
    4.7110    2.2100    0.0000 O   0  0
    5.2110   -2.3290    0.0000 N   0  0
    6.4430    0.2100    0.0000 N   0  0
    2.9510   -1.0690    0.0000 C   0  0
    3.9020   -1.3780    0.0000 C   0  0
    4.7110   -0.7900    0.0000 C   0  0
    4.7110    0.2100    0.0000 C   0  0
    2.0000   -0.7600    0.0000 C   0  0
    2.6420   -2.0200    0.0000 C   0  0
    3.2600   -0.1180    0.0000 C   0  0
    5.5770    0.7100    0.0000 C   0  0  1  0  0  0
    5.5200   -1.3780    0.0000 C   0  0
    5.5770    1.7100    0.0000 C   0  0
  1  5  1  0
  1  8  1  0
  2 15  2  0
  3 16  1  0
  4 16  2  0
  5 15  1  0
 14  6  1  1
  7  8  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  8  9  2  0
  9 10  1  0
  9 15  1  0
 10 14  1  0
 14 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04798

> <Synonyms>
THIO-ATPA

> <Origin>
Drug

> <PreferredName>
THIO-ATPA

> <Canonical_Smiles>
CC(C)(C)C1=C(C[C@H](N)C(=O)O)C(=O)NS1

> <MMDid>
38604

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
   14.2040   -0.9600    0.0000 S   0  0
   12.3920    1.8450    0.0000 O   0  0
   10.6600   -1.1550    0.0000 O   0  0
   12.3920   -2.1550    0.0000 O   0  0
   14.2040    0.6500    0.0000 N   0  0
    7.1960    0.8450    0.0000 C   0  0
    8.0620    0.3450    0.0000 C   0  0
    6.3300    0.3450    0.0000 C   0  0
    8.9280    0.8450    0.0000 C   0  0
    5.4640    0.8450    0.0000 C   0  0
    9.7940    0.3450    0.0000 C   0  0
    4.5980    0.3450    0.0000 C   0  0
   10.6600    0.8450    0.0000 C   0  0
    3.7320    0.8450    0.0000 C   0  0
    2.8660    0.3450    0.0000 C   0  0
   11.5260    0.3450    0.0000 C   0  0
   12.3920    0.8450    0.0000 C   0  0
   11.5260   -0.6550    0.0000 C   0  0
    2.0000    0.8450    0.0000 C   0  0
   13.2580    0.3450    0.0000 C   0  0
   13.2580   -0.6550    0.0000 C   0  0
   12.3920   -1.1550    0.0000 C   0  0
   14.7880   -0.1550    0.0000 C   0  0
  1 21  1  0
  1 23  1  0
  2 17  1  0
  3 18  2  0
  4 22  2  0
  5 20  1  0
  5 23  2  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 16  1  0
 14 15  1  0
 15 19  1  0
 16 17  2  0
 16 18  1  0
 17 20  1  0
 18 22  1  0
 20 21  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04799

> <Synonyms>
5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole

> <Origin>
Drug

> <PreferredName>
5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole

> <Canonical_Smiles>
CCCCCCCCCCCC1=C(O)c2ncsc2C(=O)C1=O

> <MMDid>
38605

> <Molecular_Formula>
C18H25NO3S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.155515

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    3.3590    2.1240    0.0000 S   0  0
    2.3640    2.0200    0.0000 O   0  0
    3.4640    1.1300    0.0000 O   0  0
    3.2540    3.1190    0.0000 O   0  0
    5.9410    1.4200    0.0000 N   0  0
    6.2500    0.4690    0.0000 N   0  0
    4.3540    2.2290    0.0000 N   0  0
    4.9410    1.4200    0.0000 C   0  0
    5.4410   -0.1190    0.0000 C   0  0
    4.6320    0.4690    0.0000 C   0  0
    5.4410   -1.1190    0.0000 C   0  0
    6.5290    2.2290    0.0000 C   0  0
    6.3070   -1.6190    0.0000 C   0  0
    4.5750   -1.6190    0.0000 C   0  0
    6.3070   -2.6190    0.0000 C   0  0
    4.5750   -2.6190    0.0000 C   0  0
    5.4410   -3.1190    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  5  6  1  0
  5  8  1  0
  5 12  1  0
  6  9  2  0
  7  8  1  0
  8 10  2  0
  9 10  1  0
  9 11  1  0
 11 13  2  0
 11 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04800

> <Synonyms>
1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID

> <Origin>
Drug

> <PreferredName>
1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID

> <Canonical_Smiles>
Cn1nc(cc1NS(=O)(=O)O)c2ccccc2

> <MMDid>
38606

> <Molecular_Formula>
C10H11N3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.052113

$$$$

  SciTegic01210911002D

 38 40  0  0  0  0            999 V2000
    6.8580    0.0680    0.0000 Fe  0  0
    6.8580    2.0680    0.0000 O   0  3
    2.4000    2.1540    0.0000 O   0  0
    3.7230    3.2720    0.0000 O   0  0
    6.8740   -0.9730    0.0000 N   0  5
    5.9920    0.5680    0.0000 N   0  0
    7.7240    0.5680    0.0000 N   0  5
    6.3230   -0.8260    0.0000 N   0  0
    5.9760   -1.5010    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.0820    0.0610    0.0000 C   0  0
    8.2580   -0.3260    0.0000 C   0  0
    5.9920    1.5680    0.0000 C   0  0
    7.7240    1.5680    0.0000 C   0  0
    5.1480    0.2450    0.0000 C   0  0
    5.0740   -0.9800    0.0000 C   0  0
    6.7920   -1.5650    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.9640   -3.2650    0.0000 C   0  0
    4.4950    0.8640    0.0000 C   0  0
    5.0080    1.7140    0.0000 C   0  0
    8.9810    0.3770    0.0000 C   0  0
    7.7890   -1.3980    0.0000 C   0  0
    5.0580   -1.8860    0.0000 C   0  0
    8.7080    1.3480    0.0000 C   0  0
    4.9710    1.2290    0.0000 C   0  0
    7.2880   -0.5650    0.0000 C   0  0
    6.4460   -2.5030    0.0000 C   0  0
    4.5820    2.6190    0.0000 C   0  0
    9.9470    0.1180    0.0000 C   0  0
    3.4960    0.8190    0.0000 C   0  0
    9.3950    2.0740    0.0000 C   0  0
    4.0300    1.5670    0.0000 C   0  0
    7.0860   -3.2720    0.0000 C   0  0
    5.3130   -2.6990    0.0000 C   0  0
    3.0340   -0.0680    0.0000 C   0  0
   10.3680    1.8410    0.0000 C   0  0
    3.3840    2.3310    0.0000 C   0  0
  2 13  2  0
  2 14  1  0
  3 38  1  0
  4 38  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 13  1  0
  7 12  1  0
  7 14  1  0
  8 17  1  0
  8 19  2  0
  9 16  2  0
  9 18  1  0
 10 15  1  0
 10 24  2  0
 11 16  1  0
 11 20  1  0
 12 22  2  0
 12 23  1  0
 13 21  1  0
 14 25  2  0
 15 18  2  3
 15 26  1  0
 17 23  2  0
 17 28  1  0
 18 27  1  0
 19 24  1  0
 20 21  2  0
 20 31  1  0
 21 29  1  0
 22 25  1  0
 22 30  1  0
 25 32  1  0
 26 33  1  0
 28 34  1  0
 28 35  2  0
 31 36  2  0
 32 37  2  0
 33 38  1  0
M  CHG  3   2   1   5  -1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04803

> <Synonyms>
Verdoheme

> <Origin>
Drug

> <PreferredName>
Verdoheme

> <Canonical_Smiles>
[Fe+4].CC(=C)c1cc2[n-]c([o+]c3nc(cc4[n-]c(ccn1)C(=C4C)CCC(=O)O)c(C=C)c3C)c(C=C)c2C

> <MMDid>
38607

> <Molecular_Formula>
C30H29FeN4O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
547.1652278

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    2.0000   -1.0040    0.0000 Br  0  0
    3.7320   -0.0040    0.0000 Cl  0  0
    7.1440    0.9080    0.0000 O   0  0
    5.8550   -0.2490    0.0000 O   0  0
    9.1480   -1.3250    0.0000 O   0  0
    9.7690    0.5760    0.0000 O   0  0
    7.1910   -1.7380    0.0000 O   0  0
    7.7660    2.8090    0.0000 O   0  0
    5.5440   -2.8090    0.0000 N   0  0
    8.4800   -0.5810    0.0000 C   0  0  1  0  0  0
    8.7900    0.3700    0.0000 C   0  0  1  0  0  0
    7.5010   -0.7870    0.0000 C   0  0  1  0  0  0
    8.1230    1.1140    0.0000 C   0  0  1  0  0  0
    6.8340   -0.0430    0.0000 C   0  0  2  0  0  0
    8.4330    2.0650    0.0000 C   0  0
    5.5440   -1.1990    0.0000 C   0  0
    4.5980   -1.5040    0.0000 C   0  0
    4.5980   -2.5040    0.0000 C   0  0
    6.1280   -2.0040    0.0000 C   0  0
    3.7320   -1.0040    0.0000 C   0  0
    3.7320   -3.0040    0.0000 C   0  0
    2.8660   -1.5040    0.0000 C   0  0
    2.8660   -2.5040    0.0000 C   0  0
  1 22  1  0
  2 20  1  0
  3 13  1  0
  3 14  1  0
 14  4  1  1
  4 16  1  0
 10  5  1  6
 11  6  1  1
 12  7  1  6
  8 15  1  0
  9 18  1  0
  9 19  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  6
 16 17  1  0
 16 19  2  0
 17 18  2  0
 17 20  1  0
 18 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04806

> <Synonyms>
(5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE

> <Origin>
Drug

> <PreferredName>
(5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE

> <Canonical_Smiles>
OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
38608

> <Molecular_Formula>
C14H15BrClNO6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.97712931

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
    6.0010    0.4050    0.0000 S   0  0
    7.7330   -0.5950    0.0000 O   0  0
    4.2690    0.4050    0.0000 O   0  0
    6.0010   -2.5950    0.0000 O   0  0
    7.7330   -3.5950    0.0000 O   0  0
    9.4650   -0.5950    0.0000 O   0  0
    9.4650   -2.5950    0.0000 O   0  0
    6.0010    2.4050    0.0000 O   0  0
    4.2690    3.4050    0.0000 O   0  0
    2.5370    2.4050    0.0000 O   0  0
   10.3310    3.9050    0.0000 O   0  5
    8.5990    3.9050    0.0000 O   0  0
    9.4650    3.4050    0.0000 N   0  3
    6.8670   -1.0950    0.0000 C   0  0  1  0  0  0
    6.8670   -2.0950    0.0000 C   0  0  2  0  0  0
    7.7330   -2.5950    0.0000 C   0  0  1  0  0  0
    8.5990   -2.0950    0.0000 C   0  0  2  0  0  0
    8.5990   -1.0950    0.0000 C   0  0  1  0  0  0
    6.0010   -0.5950    0.0000 C   0  0
    5.1350    0.9050    0.0000 C   0  0  1  0  0  0
    5.1350    1.9050    0.0000 C   0  0  1  0  0  0
    4.2690    2.4050    0.0000 C   0  0  2  0  0  0
    3.4030    1.9050    0.0000 C   0  0  1  0  0  0
    3.4030    0.9050    0.0000 C   0  0
    9.4650    0.4050    0.0000 C   0  0
   10.3310    0.9050    0.0000 C   0  0
    8.5990    0.9050    0.0000 C   0  0
   10.3310    1.9050    0.0000 C   0  0
    8.5990    1.9050    0.0000 C   0  0
    9.4650    2.4050    0.0000 C   0  0
  1 19  1  0
 20  1  1  1
  2 14  1  0
  2 18  1  0
  3 20  1  0
  3 24  1  0
 15  4  1  6
 16  5  1  1
 18  6  1  1
  6 25  1  0
 17  7  1  6
 21  8  1  1
 22  9  1  6
 23 10  1  1
 11 13  1  0
 12 13  2  0
 13 30  1  0
 14 15  1  0
 14 19  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  CHG  2  11  -1  13   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04807

> <Synonyms>
4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE

> <Origin>
Drug

> <PreferredName>
4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE

> <Canonical_Smiles>
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <MMDid>
38609

> <Molecular_Formula>
C17H23NO11S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.099185

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    9.7940   -4.3450    0.0000 O   0  0
   10.6600   -2.8450    0.0000 O   0  0
    6.3300    2.6550    0.0000 O   0  0
    4.5980    1.6550    0.0000 O   0  0
    7.1960    1.1550    0.0000 N   0  0
    5.4640    0.1550    0.0000 N   0  0
    8.0620   -1.3450    0.0000 C   0  0
    8.9280   -1.8450    0.0000 C   0  0
    7.1960    0.1550    0.0000 C   0  0
    6.3300   -0.3450    0.0000 C   0  0
    8.0620   -0.3450    0.0000 C   0  0
    7.1960   -1.8450    0.0000 C   0  0
    8.9280   -2.8450    0.0000 C   0  0
    6.3300   -1.3450    0.0000 C   0  0
    8.0620    1.6550    0.0000 C   0  0
    4.5980   -0.3450    0.0000 C   0  0
    9.7940   -3.3450    0.0000 C   0  0
    8.0620    2.6550    0.0000 C   0  0
    3.7320    0.1550    0.0000 C   0  0
    7.1960    3.1550    0.0000 C   0  0
    8.9280    3.1550    0.0000 C   0  0
    3.7320    1.1550    0.0000 C   0  0
    2.8660   -0.3450    0.0000 C   0  0
    7.1960    4.1550    0.0000 C   0  0
    8.9280    4.1550    0.0000 C   0  0
    2.8660    1.6550    0.0000 C   0  0
    2.0000    0.1550    0.0000 C   0  0
    8.0620    4.6550    0.0000 C   0  0
    2.0000    1.1550    0.0000 C   0  0
  1 17  1  0
  2 17  2  0
  3 20  2  0
  4 22  2  0
  5  9  1  0
  5 15  1  0
  6 10  1  0
  6 16  1  0
  7  8  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 10  1  0
  9 11  2  0
 10 14  2  0
 12 14  1  0
 13 17  1  0
 15 18  2  0
 16 19  2  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  2  0
 22 26  1  0
 23 27  2  0
 24 28  2  0
 25 28  1  0
 26 29  2  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04809

> <Synonyms>
SALOPHEN-10-PROPIONATE IRON CHELATE

> <Origin>
Drug

> <PreferredName>
SALOPHEN-10-PROPIONATE IRON CHELATE

> <Canonical_Smiles>
OC(=O)CCc1ccc(N\C=C/2\C=CC=CC2=O)c(N\C=C/3\C=CC=CC3=O)c1

> <MMDid>
38610

> <Molecular_Formula>
C23H20N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.142308

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    5.0040   -1.3040    0.0000 Fe  0  0
    4.9110   -2.3420    0.0000 O   0  0
    5.6030   -2.1560    0.0000 O   0  0
    4.4760    3.7670    0.0000 O   0  0
    2.9790    2.8950    0.0000 O   0  0
    4.1940   -0.7160    0.0000 N   0  0
    5.8120   -0.7160    0.0000 N   0  0
    4.5040    0.2350    0.0000 C   0  0
    5.5040    0.2350    0.0000 C   0  0
    3.2360   -1.1250    0.0000 C   0  0
    6.8470   -0.5920    0.0000 C   0  0
    3.9690    1.1280    0.0000 C   0  0
    3.1200   -2.1600    0.0000 C   0  0
    7.3310   -1.3210    0.0000 C   0  0
    6.0380    1.1280    0.0000 C   0  0
    3.9620   -2.7730    0.0000 C   0  0
    6.7740   -2.1640    0.0000 C   0  0
    4.4830    2.0350    0.0000 C   0  0
    5.5240    2.0350    0.0000 C   0  0
    2.1220   -2.5860    0.0000 C   0  0
    8.3830   -1.3690    0.0000 C   0  0
    3.8660   -3.8530    0.0000 C   0  0
    7.2290   -3.1130    0.0000 C   0  0
    2.0000   -3.6650    0.0000 C   0  0
    8.8600   -2.3070    0.0000 C   0  0
    2.8780   -4.3020    0.0000 C   0  0
    8.2790   -3.1860    0.0000 C   0  0
    3.9790    2.8990    0.0000 C   0  0
  2 16  2  0
  3 17  2  0
  4 28  1  0
  5 28  2  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  7 11  1  0
  8  9  2  0
  8 12  1  0
  9 15  1  0
 10 13  2  0
 11 14  2  0
 12 18  2  0
 13 16  1  0
 13 20  1  0
 14 17  1  0
 14 21  1  0
 15 19  2  0
 16 22  1  0
 17 23  1  0
 18 19  1  0
 18 28  1  0
 20 24  2  0
 21 25  2  0
 22 26  2  0
 23 27  2  0
 24 26  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04810

> <Synonyms>
Salophen-10-carboxylate iron chelate

> <Origin>
Drug

> <PreferredName>
Salophen-10-carboxylate iron chelate

> <Canonical_Smiles>
[Fe].OC(=O)c1ccc(N\C=C/2\C=CC=CC2=O)c(N\C=C/3\C=CC=CC3=O)c1

> <MMDid>
38611

> <Molecular_Formula>
C21H16FeN2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.0506228

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    5.8570   -0.1700    0.0000 Fe  0  0
    5.9500   -1.2080    0.0000 O   0  0
    5.2580   -1.0220    0.0000 O   0  0
    6.6660    0.4170    0.0000 N   0  0
    5.0480    0.4170    0.0000 N   0  0
    6.3570    1.3680    0.0000 C   0  0
    5.3570    1.3680    0.0000 C   0  0
    7.6240    0.0080    0.0000 C   0  0
    4.0140    0.5420    0.0000 C   0  0
    7.7410   -1.0270    0.0000 C   0  0
    3.5290   -0.1870    0.0000 C   0  0
    6.8980   -1.6390    0.0000 C   0  0
    4.0870   -1.0300    0.0000 C   0  0
    6.8910    2.2620    0.0000 C   0  0
    4.8220    2.2620    0.0000 C   0  0
    6.3780    3.1680    0.0000 C   0  0
    5.3360    3.1680    0.0000 C   0  0
    8.7380   -1.4530    0.0000 C   0  0
    2.4770   -0.2350    0.0000 C   0  0
    6.9950   -2.7200    0.0000 C   0  0
    3.6310   -1.9790    0.0000 C   0  0
    8.8600   -2.5310    0.0000 C   0  0
    2.0000   -1.1740    0.0000 C   0  0
    7.9820   -3.1680    0.0000 C   0  0
    2.5810   -2.0520    0.0000 C   0  0
  2 12  2  0
  3 13  2  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
  6  7  2  0
  6 14  1  0
  7 15  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 10 18  1  0
 11 13  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04811

> <Synonyms>
Salophen iron chelate

> <Origin>
Drug

> <PreferredName>
Salophen iron chelate

> <Canonical_Smiles>
[Fe].O=C1C=CC=C/C/1=C/Nc2ccccc2N\C=C/3\C=CC=CC3=O

> <MMDid>
38612

> <Molecular_Formula>
C20H16FeN2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.0607928

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
   -0.1210   -2.1340    0.0000 O   0  0
   -0.1090   -1.3090    0.0000 C   0  0  1  0  0  0
    0.6760   -1.0540    0.0000 C   0  0  2  0  0  0
    1.4570   -1.3200    0.0000 O   0  0
    0.6760   -0.2290    0.0000 C   0  0  1  0  0  0
   -0.1090    0.0260    0.0000 O   0  0
   -0.5940   -0.6410    0.0000 C   0  0  2  0  0  0
   -1.3820   -0.8850    0.0000 C   0  0
   -2.1700   -1.1290    0.0000 O   0  0
   -2.7750   -0.5680    0.0000 P   0  0
   -3.3360   -1.1730    0.0000 O   0  0
   -2.2150    0.0370    0.0000 O   0  0
   -3.3810   -0.0080    0.0000 O   0  0
    0.9530    0.5480    0.0000 N   0  0
    1.7640    0.6970    0.0000 C   0  0
    2.0410    1.4740    0.0000 C   0  0
    2.8530    1.6230    0.0000 Br  0  0
    1.5070    2.1020    0.0000 C   0  0
    0.6950    1.9540    0.0000 N   0  0
    0.4180    1.1770    0.0000 C   0  0
   -0.3930    1.0280    0.0000 O   0  0
    1.7840    2.8800    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  2  7  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  5 14  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  1
 14 15  1  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05248

> <Synonyms>
5-bromo-cytidinemonophosphate

> <Origin>
Drug

> <PreferredName>
5-bromo-cytidinemonophosphate

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O

> <MMDid>
38613

> <Molecular_Formula>
C9H13BrN3O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.9623666

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    2.6470    0.1860    0.0000 S   0  0
    7.8190    0.8530    0.0000 S   0  0
    5.4530   -1.4130    0.0000 O   0  0
    4.8570   -3.6800    0.0000 O   0  0
    5.5900   -2.1110    0.0000 O   0  0
    5.4840    2.0970    0.0000 O   0  0
    3.7700   -1.2230    0.0000 N   0  0
    5.8690    0.4080    0.0000 N   0  0
    2.8700   -0.7890    0.0000 C   0  0  2  0  0  0
    3.8640   -2.2600    0.0000 C   0  0  1  0  0  0
    2.0000   -1.3620    0.0000 C   0  0
    3.0080   -2.8540    0.0000 C   0  0
    2.0700   -2.4020    0.0000 C   0  0
    4.8940    0.1860    0.0000 C   0  0
    4.6720   -0.7890    0.0000 C   0  0
    4.2700    0.9680    0.0000 C   0  0
    3.2700    0.9680    0.0000 C   0  0
    4.7700   -2.6840    0.0000 C   0  0
    6.1640    1.3640    0.0000 C   0  0
    7.1390    1.5860    0.0000 C   0  0  2  0  0  0
    7.4330    2.5420    0.0000 C   0  0
    8.4080    2.7640    0.0000 C   0  0
    9.0880    2.0310    0.0000 C   0  0
    8.7030    3.7200    0.0000 C   0  0
   10.0630    2.2540    0.0000 C   0  0
    9.6780    3.9430    0.0000 C   0  0
   10.3580    3.2100    0.0000 C   0  0
  9  1  1  6
  1 17  1  0
 20  2  1  6
  3 15  2  0
  4 18  1  0
  5 18  2  0
  6 19  2  0
  7  9  1  0
  7 10  1  0
  7 15  1  0
  8 14  1  0
  8 19  1  0
  9 11  1  0
 10 12  1  0
 10 18  1  6
 11 13  1  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB00886

> <Synonyms>
Omapatrilat

> <Origin>
Drug

> <PreferredName>
Omapatrilat

> <Canonical_Smiles>
OC(=O)[C@@H]1CCC[C@@H]2SCCC(NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12

> <MMDid>
38614

> <Molecular_Formula>
C19H24N2O4S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.11775

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    9.0620    2.5000    0.0000 Cl  0  0
    5.5980    2.5000    0.0000 Cl  0  0
    8.1960   -3.0000    0.0000 F   0  0
    7.3300   -4.5000    0.0000 F   0  0
    4.7320   -2.0000    0.0000 O   0  0
    6.4640   -3.0000    0.0000 O   0  0
    5.5980    1.5000    0.0000 O   0  0
    7.3300    1.5000    0.0000 N   0  0
    7.3300    4.5000    0.0000 N   0  0
    3.0000   -2.0000    0.0000 C   0  0
    2.5000   -2.8660    0.0000 C   0  0
    2.0000   -2.0000    0.0000 C   0  0
    3.8660   -1.5000    0.0000 C   0  0
    5.5980   -1.5000    0.0000 C   0  0
    6.4640   -2.0000    0.0000 C   0  0
    5.5980   -0.5000    0.0000 C   0  0
    6.4640    0.0000    0.0000 C   0  0
    7.3300   -1.5000    0.0000 C   0  0
    7.3300   -0.5000    0.0000 C   0  0
    6.4640    1.0000    0.0000 C   0  0
    7.3300    2.5000    0.0000 C   0  0
    7.3300   -3.5000    0.0000 C   0  0
    8.1960    3.0000    0.0000 C   0  0
    6.4640    3.0000    0.0000 C   0  0
    8.1960    4.0000    0.0000 C   0  0
    6.4640    4.0000    0.0000 C   0  0
  1 23  1  0
  2 24  1  0
  3 22  1  0
  4 22  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 22  1  0
  7 20  2  0
  8 20  1  0
  8 21  1  0
  9 25  2  0
  9 26  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 12  1  0
 14 15  2  0
 14 16  1  0
 15 18  1  0
 16 17  2  0
 17 19  1  0
 17 20  1  0
 18 19  2  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 24 26  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB01656

> <Synonyms>
Roflumilast

> <Origin>
Drug

> <PreferredName>
Roflumilast

> <Canonical_Smiles>
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl

> <MMDid>
38615

> <Molecular_Formula>
C17H14Cl2F2N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.03495482

$$$$

  SciTegic01210911002D

 22 25  0  0  1  0            999 V2000
    2.8040    0.8900    0.0000 C   0  0
    2.8040    0.0650    0.0000 O   0  0
    2.0900   -0.3470    0.0000 C   0  0
    1.3750    0.0650    0.0000 C   0  0
    0.6610   -0.3470    0.0000 C   0  0
   -0.0540    0.0650    0.0000 C   0  0
   -0.0540    0.8900    0.0000 C   0  0
   -0.7680    1.3030    0.0000 C   0  0
   -1.4830    0.8900    0.0000 C   0  0
   -1.4240    1.7130    0.0000 C   0  0
   -2.2670    1.1450    0.0000 C   0  0
   -2.5220    1.9300    0.0000 O   0  0
   -2.7520    0.4780    0.0000 C   0  0
   -2.2670   -0.1900    0.0000 C   0  0
   -1.4830    0.0650    0.0000 C   0  0
   -0.7680   -0.3470    0.0000 C   0  0
   -0.7680   -1.1720    0.0000 C   0  0
   -0.0540   -1.5850    0.0000 C   0  0
    0.6610   -1.1720    0.0000 C   0  0
    1.3750   -1.5850    0.0000 C   0  0
    2.0900   -1.1720    0.0000 C   0  0
    2.8040   -1.5850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  6 16  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 15  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB02342

> <Synonyms>
2-Methoxyestradiol

> <Origin>
Drug

> <PreferredName>
2-Methoxyestradiol

> <Canonical_Smiles>
COc1cc2C3CCC4(C)C(O)CCC4C3CCc2cc1O

> <MMDid>
38616

> <Molecular_Formula>
C19H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.188195

$$$$

  SciTegic01210911002D

 19 22  0  0  1  0            999 V2000
   -1.9900   -0.4580    0.0000 C   0  0
   -1.1460   -0.6090    0.0000 C   0  0
   -0.9950   -1.4230    0.0000 C   0  0
   -0.2310   -1.6030    0.0000 C   0  0
   -0.6170   -0.6990    0.0000 C   0  0
   -0.5370    0.3890    0.0000 C   0  0
    0.2430    0.4040    0.0000 C   0  0
    0.6910    1.1360    0.0000 C   0  0
    0.3030    1.8620    0.0000 C   0  0
   -0.4960    1.9030    0.0000 C   0  0
   -0.6860    2.7620    0.0000 O   0  0
   -0.9360    1.1890    0.0000 N   0  0
    0.4240   -0.3910    0.0000 C   0  0
   -0.4070   -0.1240    0.0000 C   0  0
    1.1200    0.0310    0.0000 N   0  0
    1.8350   -0.3530    0.0000 C   0  0
    1.8540   -1.1870    0.0000 C   0  0
    1.1480   -1.6140    0.0000 C   0  0
    0.4240   -1.2160    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  4 19  1  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  7  8  1  0
  7 13  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03348

> <Synonyms>
Huperzine B

> <Origin>
Drug

> <PreferredName>
Huperzine B

> <Canonical_Smiles>
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)NCCCC24

> <MMDid>
38617

> <Molecular_Formula>
C16H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.157563

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    3.4030   -1.0950    0.0000 O   0  0
    6.8670   -1.0950    0.0000 O   0  0
    5.1350   -1.0950    0.0000 N   0  0
    6.0010    0.4050    0.0000 N   0  0
    4.2690    0.4050    0.0000 C   0  0
    4.2690   -0.5950    0.0000 C   0  0
    5.1350    0.9050    0.0000 C   0  0
    6.0010   -0.5950    0.0000 C   0  0
    3.4030    0.9050    0.0000 C   0  0
    2.5370    1.4050    0.0000 C   0  0
  1  6  2  0
  2  8  2  0
  3  6  1  0
  3  8  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  5  7  2  0
  5  9  1  0
  9 10  3  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB03516

> <Synonyms>
Eniluracil

> <Origin>
Drug

> <PreferredName>
Eniluracil

> <Canonical_Smiles>
O=C1NC=C(C#C)C(=O)N1

> <MMDid>
38618

> <Molecular_Formula>
C6H4N2O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.027278

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    4.4020    0.7370    0.0000 O   0  0
    6.7480   -0.3550    0.0000 O   0  0
    6.7520    1.8210    0.0000 O   0  0
    5.3550    3.2380    0.0000 O   0  0
    2.8660   -3.8280    0.0000 O   0  0
    4.6780   -1.0240    0.0000 N   0  0
    2.8660   -0.8280    0.0000 N   0  0
    4.6780   -2.6330    0.0000 N   0  0
    2.0000   -2.3280    0.0000 N   0  0
    5.9400    0.2340    0.0000 C   0  0  1  0  0  0
    4.9890   -0.0730    0.0000 C   0  0  1  0  0  0
    5.9420    1.2340    0.0000 C   0  0  1  0  0  0
    4.9920    1.5450    0.0000 C   0  0  1  0  0  0
    4.6840    2.4960    0.0000 C   0  0
    3.7320   -1.3280    0.0000 C   0  0
    5.2620   -1.8280    0.0000 C   0  0
    3.7320   -2.3280    0.0000 C   0  0
    2.8660   -2.8280    0.0000 C   0  0
    2.0000   -1.3280    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
 10  2  1  1
 12  3  1  1
  4 14  1  0
  5 18  2  0
 11  6  1  6
  6 15  1  0
  6 16  1  0
  7 15  1  0
  7 19  1  0
  8 16  2  0
  8 17  1  0
  9 18  1  0
  9 19  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 15 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04335

> <Synonyms>
Inosine

> <Origin>
Drug

> <PreferredName>
Inosine

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=CNc23

> <MMDid>
38619

> <Molecular_Formula>
C10H12N4O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.080771

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   -2.0200    0.9960    0.0000 C   0  0
   -1.3060    0.5830    0.0000 C   0  0
   -0.5910    0.9960    0.0000 C   0  0
   -0.5910    1.8210    0.0000 C   0  0
    0.1230    2.2330    0.0000 C   0  0
    0.1230    3.0580    0.0000 C   0  0
   -0.5910    3.4710    0.0000 C   0  0
   -1.3060    3.0580    0.0000 C   0  0
   -1.3060    2.2330    0.0000 C   0  0
    0.1230    0.5830    0.0000 C   0  0
    0.8380    0.9960    0.0000 C   0  0
    1.5520    0.5830    0.0000 C   0  0
    2.2670    0.9960    0.0000 C   0  0
    2.2670    1.8210    0.0000 C   0  0
    2.9810    2.2330    0.0000 O   0  0
    1.5520    2.2330    0.0000 C   0  0
    0.8380    1.8210    0.0000 C   0  0
    0.1230   -0.2420    0.0000 C   0  0
   -0.5910   -0.6540    0.0000 C   0  0
   -0.5910   -1.4790    0.0000 C   0  0
    0.1230   -1.8920    0.0000 C   0  0
    0.1230   -2.7170    0.0000 O   0  0
   -0.5910   -3.1290    0.0000 C   0  0
   -0.5910   -3.9540    0.0000 C   0  0
   -1.3060   -4.3670    0.0000 N   0  0
   -2.0200   -3.9540    0.0000 C   0  0
   -1.3060   -5.1920    0.0000 C   0  0
    0.8380   -1.4790    0.0000 C   0  0
    0.8380   -0.6540    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 18  1  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 18 19  1  0
 18 29  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 28  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04468

> <Synonyms>
Afimoxifene

> <Origin>
Drug

> <PreferredName>
Afimoxifene

> <Canonical_Smiles>
CC\C(=C(\c1ccc(O)cc1)/c2ccc(OCCN(C)C)cc2)\c3ccccc3

> <MMDid>
38620

> <Molecular_Formula>
C26H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.219829

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    2.0000   -0.1260    0.0000 Cl  0  0
    6.6390    3.3280    0.0000 O   0  0
    7.9260    2.1690    0.0000 O   0  0
    7.5390    0.3740    0.0000 N   0  0
    9.0690   -0.1260    0.0000 C   0  0
    8.4850    0.6780    0.0000 C   0  0
    8.4850   -0.9310    0.0000 C   0  0
    7.5390   -0.6260    0.0000 C   0  0
    6.5880    0.6830    0.0000 C   0  0
    6.5880   -0.9350    0.0000 C   0  0
    9.8780    0.4610    0.0000 C   0  0
    9.8780   -0.7140    0.0000 C   0  0
    6.0000   -0.1260    0.0000 C   0  0
    6.2790    1.6340    0.0000 C   0  0
    6.2790   -1.8860    0.0000 C   0  0
    5.0000   -0.1260    0.0000 C   0  0
    6.9480   -2.6300    0.0000 C   0  0
    5.3010   -2.0940    0.0000 C   0  0
    6.9480    2.3770    0.0000 C   0  0
    4.5000   -0.9920    0.0000 C   0  0
    4.5000    0.7400    0.0000 C   0  0
    6.6390   -3.5810    0.0000 C   0  0
    4.9920   -3.0460    0.0000 C   0  0
    3.5000   -0.9920    0.0000 C   0  0
    3.5000    0.7400    0.0000 C   0  0
    5.6610   -3.7890    0.0000 C   0  0
    3.0000   -0.1260    0.0000 C   0  0
  1 27  1  0
  2 19  1  0
  3 19  2  0
  4  6  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  5 11  1  0
  5 12  1  0
  7  8  1  0
  8 10  2  0
  9 13  2  0
  9 14  1  0
 10 13  1  0
 10 15  1  0
 13 16  1  0
 14 19  1  0
 15 17  2  0
 15 18  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 20 24  1  0
 21 25  2  0
 22 26  2  0
 23 26  1  0
 24 27  2  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04725

> <Synonyms>
Licofelone

> <Origin>
Drug

> <PreferredName>
Licofelone

> <Canonical_Smiles>
CC1(C)Cc2c(c3ccccc3)c(c(CC(=O)O)n2C1)c4ccc(Cl)cc4

> <MMDid>
38621

> <Molecular_Formula>
C23H22ClNO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.13390671

$$$$

  SciTegic01210911002D

 33 37  0  0  0  0            999 V2000
   -4.5310   -0.7040    0.0000 C   0  0
   -5.1990   -1.1890    0.0000 C   0  0
   -4.9440   -1.9740    0.0000 C   0  0
   -4.1190   -1.9740    0.0000 C   0  0
   -3.8640   -1.1890    0.0000 N   0  0
   -3.0790   -0.9340    0.0000 C   0  0
   -2.4660   -1.4860    0.0000 C   0  0
   -1.6820   -1.2320    0.0000 C   0  0
   -1.0680   -1.7840    0.0000 O   0  0
   -0.4850   -1.2000    0.0000 C   0  0
    0.9440   -0.3750    0.0000 C   0  0
    0.2300    0.0370    0.0000 C   0  0
   -0.4850   -0.3750    0.0000 C   0  0
    0.2300   -1.6130    0.0000 C   0  0
    0.9440   -1.2000    0.0000 C   0  0
    1.6580   -1.6130    0.0000 N   0  0
    2.3730   -1.2000    0.0000 C   0  0
    2.3730   -0.3750    0.0000 N   0  0
    1.6580    0.0370    0.0000 C   0  0
   -1.2000    0.0370    0.0000 O   0  0
   -1.9140   -0.3750    0.0000 C   0  0
    1.6580    0.8620    0.0000 O   0  0
    2.6630    1.4000    0.0000 C   0  0
    4.0920    2.2250    0.0000 C   0  0
    3.3770    2.6370    0.0000 C   0  0
    2.6630    2.2250    0.0000 C   0  0
    3.3770    0.9870    0.0000 C   0  0
    4.0920    1.4000    0.0000 C   0  0
    4.8760    2.4800    0.0000 N   0  0
    4.8760    1.1450    0.0000 C   0  0
    5.3610    1.8120    0.0000 C   0  0
    6.1860    1.8120    0.0000 C   0  0
    3.3770    0.1620    0.0000 F   0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 10 14  2  0
 11 12  1  0
 11 15  1  0
 11 19  2  0
 12 13  2  0
 13 20  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 20 21  1  0
 22 23  1  0
 23 26  1  0
 23 27  2  0
 24 25  1  0
 24 28  2  0
 24 29  1  0
 25 26  2  0
 27 28  1  0
 27 33  1  0
 28 30  1  0
 29 31  1  0
 30 31  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04849

> <Synonyms>
AZD2171

> <Origin>
Drug

> <PreferredName>
AZD2171

> <Canonical_Smiles>
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCCC5

> <MMDid>
38622

> <Molecular_Formula>
C25H27FN4O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.2067192

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
    2.0280    0.9950    0.0000 F   0  0
    5.4920    0.9950    0.0000 F   0  0
    3.2600   -3.5440    0.0000 O   0  0
    4.4410   -5.2670    0.0000 O   0  0
    2.0000   -2.2840    0.0000 O   0  0
    2.8940    5.4950    0.0000 O   0  0
    5.4920    4.9950    0.0000 O   0  0
    5.4920    6.9950    0.0000 O   0  0
    6.3380   -7.0270    0.0000 O   0  0
    3.7600    3.9950    0.0000 N   0  0
    3.7600   -2.0050    0.0000 N   0  0
    6.0290   -6.0760    0.0000 N   0  0
    4.6260    2.4950    0.0000 C   0  0
    4.6260    3.4950    0.0000 C   0  0
    3.7600    1.9950    0.0000 C   0  0
    4.2600   -3.5440    0.0000 C   0  0
    4.5690   -2.5930    0.0000 C   0  0
    2.8940    3.4950    0.0000 C   0  0
    3.7600    0.9950    0.0000 C   0  0
    2.8940    2.4950    0.0000 C   0  0
    3.7600   -1.0050    0.0000 C   0  0
    4.8480   -4.3530    0.0000 C   0  0
    2.9510   -2.5930    0.0000 C   0  0
    3.7600    4.9950    0.0000 C   0  0
    2.8940    0.4950    0.0000 C   0  0
    4.6260    0.4950    0.0000 C   0  0
    2.8940   -0.5050    0.0000 C   0  0
    4.6260   -0.5050    0.0000 C   0  0
    4.6260    5.4950    0.0000 C   0  0
    4.6260    6.4950    0.0000 C   0  0
    5.0290   -6.0760    0.0000 C   0  0
    4.7200   -7.0270    0.0000 C   0  0
    5.5290   -7.6150    0.0000 C   0  0
  1 25  1  0
  2 26  1  0
  3 16  1  0
  3 23  1  0
  4 22  1  0
  4 31  1  0
  5 23  2  0
  6 24  2  0
  7 29  1  0
  8 30  1  0
  9 12  1  0
  9 33  1  0
 10 14  1  0
 10 18  1  0
 10 24  1  0
 11 17  1  0
 11 21  1  0
 11 23  1  0
 12 31  2  0
 13 14  1  0
 13 15  1  0
 15 19  1  0
 15 20  2  0
 16 17  1  0
 16 22  1  0
 18 20  1  0
 19 25  2  0
 19 26  1  0
 21 27  2  0
 21 28  1  0
 24 29  1  0
 25 27  1  0
 26 28  2  0
 29 30  1  0
 31 32  1  0
 32 33  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04850

> <Synonyms>
AZD2563

> <Origin>
Drug

> <PreferredName>
AZD2563

> <Canonical_Smiles>
OCC(O)C(=O)N1CCC(=CC1)c2c(F)cc(cc2F)N3CC(COc4ccon4)OC3=O

> <MMDid>
38623

> <Molecular_Formula>
C21H21F2N3O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.1347584

$$$$

  SciTegic01210911002D

 70 71  0  0  1  0            999 V2000
   13.1370    7.0370    0.0000 O   0  0
   12.2710    5.5370    0.0000 O   0  0
   11.4050    5.0370    0.0000 O   0  0
    8.8070    5.5370    0.0000 O   0  0
    7.9410    2.0370    0.0000 O   0  0
   11.4050    2.0370    0.0000 O   0  0
    9.6730    1.0370    0.0000 O   0  0
    2.7690    6.6400    0.0000 O   0  0
   13.6370   12.1460    0.0000 O   0  0
    4.0010    7.5060    0.0000 O   0  0
   14.8690   13.0120    0.0000 O   0  0
    3.1350    9.0060    0.0000 O   0  0
   14.0030   14.5120    0.0000 O   0  0
    0.2690    9.2380    0.0000 O   0  0
    0.5370    5.5060    0.0000 O   0  0
   11.1370   14.7440    0.0000 O   0  0
   11.4050   11.0120    0.0000 O   0  0
    0.2690    7.5060    0.0000 O   0  0
    2.2690    5.5060    0.0000 O   0  0
   11.1370   13.0120    0.0000 O   0  0
   13.1370   11.0120    0.0000 O   0  0
   10.5390    6.5370    0.0000 N   0  0
   17.4670    3.5370    0.0000 N   0  0
   19.1990    6.5370    0.0000 N   0  0
   11.4050    7.0370    0.0000 C   0  0  1  0  0  0
   11.4050    8.0370    0.0000 C   0  0
   10.5390    8.5370    0.0000 C   0  0
    9.6730    8.0370    0.0000 C   0  0
    9.6730    7.0370    0.0000 C   0  0
   12.2710    6.5370    0.0000 C   0  0
   14.0030    6.5370    0.0000 C   0  0
   10.5390    5.5370    0.0000 C   0  0
   14.0030    5.5370    0.0000 C   0  0
   14.8690    7.0370    0.0000 C   0  0
   14.8690    5.0370    0.0000 C   0  0
   15.7350    6.5370    0.0000 C   0  0
    9.6730    5.0370    0.0000 C   0  0
   14.8690    4.0370    0.0000 C   0  0
   16.6010    7.0370    0.0000 C   0  0
    9.6730    4.0370    0.0000 C   0  0
   15.7350    3.5370    0.0000 C   0  0
   17.4670    6.5370    0.0000 C   0  0
   10.5390    3.5370    0.0000 C   0  0
    8.8070    3.5370    0.0000 C   0  0
   15.7350    2.5370    0.0000 C   0  0
   17.4670    5.5370    0.0000 C   0  0
   16.6010    4.0370    0.0000 C   0  0
   18.3330    7.0370    0.0000 C   0  0
    8.8070    2.5370    0.0000 C   0  0
   10.5390    2.5370    0.0000 C   0  0
    9.6730    2.0370    0.0000 C   0  0
   16.6010    2.0370    0.0000 C   0  0
   18.3330    5.0370    0.0000 C   0  0
   17.4670    2.5370    0.0000 C   0  0
   19.1990    5.5370    0.0000 C   0  0
    7.0750    2.5370    0.0000 C   0  0
   12.2710    2.5370    0.0000 C   0  0
    8.8070    0.5370    0.0000 C   0  0
    2.2690    7.5060    0.0000 C   0  0
   13.1370   13.0120    0.0000 C   0  0
    1.7690    8.3720    0.0000 C   0  0
    1.4030    7.0060    0.0000 C   0  0
   12.6370   13.8780    0.0000 C   0  0
   12.2710   12.5120    0.0000 C   0  0
    3.1350    8.0060    0.0000 C   0  0
   14.0030   13.5120    0.0000 C   0  0
    0.7690    8.3720    0.0000 C   0  0
    1.4030    6.0060    0.0000 C   0  0
   11.6370   13.8780    0.0000 C   0  0
   12.2710   11.5120    0.0000 C   0  0
  1 30  1  0
  1 31  1  0
  2 30  2  0
  3 32  2  0
  4 37  2  0
  5 49  1  0
  5 56  1  0
  6 50  1  0
  6 57  1  0
  7 51  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
 10 65  1  0
 11 66  1  0
 12 65  2  0
 13 66  2  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 18 67  2  0
 19 68  2  0
 20 69  2  0
 21 70  2  0
 22 25  1  0
 22 29  1  0
 22 32  1  0
 23 47  2  0
 23 54  1  0
 24 48  2  0
 24 55  1  0
 25 26  1  0
 25 30  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 31 33  1  0
 31 34  1  0
 32 37  1  0
 33 35  1  0
 34 36  1  0
 35 38  1  0
 36 39  1  0
 37 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  2  0
 40 44  1  0
 41 45  2  0
 41 47  1  0
 42 46  2  0
 42 48  1  0
 43 50  1  0
 44 49  2  0
 45 52  1  0
 46 53  1  0
 49 51  1  0
 50 51  2  0
 52 54  2  0
 53 55  2  0
 59 61  1  0
 59 62  1  0
 59 65  1  0
 60 63  1  0
 60 64  1  0
 60 66  1  0
 61 67  1  0
 62 68  1  0
 63 69  1  0
 64 70  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04851

> <Synonyms>
Biricodar dicitrate

> <Origin>
Drug

> <PreferredName>
Biricodar dicitrate

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc3cccnc3)CCCc4cccnc4.OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
38624

> <Molecular_Formula>
C46H57N3O21

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
3

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.348462

$$$$

  SciTegic01210911002D

 40 45  0  0  1  0            999 V2000
    6.3300   -0.2500    0.0000 O   0  0
    5.4640   -2.7500    0.0000 O   0  0
    4.5980   -0.2500    0.0000 N   0  0
    8.9280    0.2500    0.0000 N   0  0
   10.7530   -0.1060    0.0000 N   0  0
    4.5980    1.7500    0.0000 C   0  0
    3.6840    1.3430    0.0000 C   0  0
    4.4940    2.7440    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0  1  0  0  0
    3.0150    2.0860    0.0000 C   0  0
    3.5150    2.9520    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    7.1960    1.2500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    8.0620    1.7500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0  1  0  0  0
    8.9280    1.2500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
    8.1190   -0.3380    0.0000 C   0  0
    9.7370   -0.3380    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    9.4280   -1.2890    0.0000 C   0  0
    8.4280   -1.2890    0.0000 C   0  0
   10.1130   -2.0740    0.0000 C   0  0
    7.1040   -0.1060    0.0000 C   0  0
    7.7430   -2.0740    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
   11.1340   -1.8650    0.0000 C   0  0
   11.4560   -0.8740    0.0000 C   0  0
    6.4010   -0.8740    0.0000 C   0  0
    6.7230   -1.8650    0.0000 C   0  0
    9.7930   -3.0210    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
   12.4330   -0.6620    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
  1 13  2  0
  2 23  1  0
  3 13  1  0
  3 17  1  0
  4 18  1  0
  4 21  1  0
  4 22  1  0
  5 22  1  0
  5 33  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  1
 10 11  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 19  2  0
 16 18  1  0
 16 20  2  0
 17 23  1  1
 17 24  1  0
 19 20  1  0
 21 26  2  0
 21 28  1  0
 22 25  2  0
 24 30  2  0
 24 31  1  0
 25 26  1  0
 25 27  1  0
 26 29  1  0
 27 32  2  0
 27 36  1  0
 28 34  2  0
 29 35  2  0
 30 37  1  0
 31 38  2  0
 32 33  1  0
 33 39  1  0
 34 35  1  0
 37 40  2  0
 38 40  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04852

> <Synonyms>
Implitapide

> <Origin>
Drug

> <PreferredName>
Implitapide

> <Canonical_Smiles>
Cc1cc(C)c2c3ccccc3n(Cc4cccc(c4)[C@H](C5CCCC5)C(=O)N[C@@H](CO)c6ccccc6)c2n1

> <MMDid>
38625

> <Molecular_Formula>
C35H37N3O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
531.288577

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    9.5990    0.8920    0.0000 O   0  0
   11.9450   -0.2000    0.0000 O   0  0
   11.9480    1.9760    0.0000 O   0  0
   10.5510    3.3930    0.0000 O   0  0
    9.8740   -0.8690    0.0000 N   0  0
    9.8740   -2.4780    0.0000 N   0  0
    8.0620   -0.6730    0.0000 N   0  0
    5.4640   -1.1730    0.0000 N   0  0
    6.3300   -0.6730    0.0000 N   0  0
    7.1960   -2.1730    0.0000 N   0  0
    8.0620   -3.6730    0.0000 N   0  0
   11.1370    0.3890    0.0000 C   0  0  1  0  0  0
   10.1850    0.0820    0.0000 C   0  0  1  0  0  0
   11.1380    1.3890    0.0000 C   0  0  1  0  0  0
   10.1880    1.7000    0.0000 C   0  0  1  0  0  0
    3.7320   -1.1730    0.0000 C   0  0
    2.8660   -0.6730    0.0000 C   0  0
    3.7320   -2.1730    0.0000 C   0  0
    2.0000   -1.1730    0.0000 C   0  0
    2.8660   -2.6730    0.0000 C   0  0
    2.0000   -2.1730    0.0000 C   0  0
    9.8800    2.6520    0.0000 C   0  0
    8.9280   -1.1730    0.0000 C   0  0
   10.4580   -1.6730    0.0000 C   0  0
    4.5980   -0.6730    0.0000 C   0  0
    8.9280   -2.1730    0.0000 C   0  0
    8.0620   -2.6730    0.0000 C   0  0
    7.1960   -1.1730    0.0000 C   0  0
  1 13  1  0
  1 15  1  0
 12  2  1  1
 14  3  1  1
  4 22  1  0
 13  5  1  6
  5 23  1  0
  5 24  1  0
  6 24  2  0
  6 26  1  0
  7 23  2  0
  7 28  1  0
  8  9  1  0
  8 25  2  0
  9 28  1  0
 10 27  1  0
 10 28  2  0
 11 27  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 22  1  6
 16 17  1  0
 16 18  1  0
 16 25  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 23 26  1  0
 26 27  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04853

> <Synonyms>
Binodenoson

> <Origin>
Drug

> <PreferredName>
Binodenoson

> <Canonical_Smiles>
Nc1nc(N\N=C\C2CCCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O

> <MMDid>
38626

> <Molecular_Formula>
C17H25N7O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.196803

$$$$

  SciTegic01210911002D

 30 30  0  0  1  0            999 V2000
    2.0000   -4.2500    0.0000 Cl  0  0
    3.7320   -5.2500    0.0000 Cl  0  0
    6.3300    0.2500    0.0000 O   0  0
    3.7320    4.7500    0.0000 O   0  0
    2.8660   -0.7500    0.0000 O   0  0
    2.8660    3.2500    0.0000 O   0  0
    2.0000    1.7500    0.0000 O   0  0
    5.4640    1.7500    0.0000 N   0  0
    4.5980   -0.7500    0.0000 N   0  0
    6.3300    2.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0  1  0  0  0
    6.3300    3.2500    0.0000 C   0  0
    4.5980    2.2500    0.0000 C   0  0
    5.4640    0.7500    0.0000 C   0  0
    3.7320    0.7500    0.0000 C   0  0
    7.1960    3.7500    0.0000 C   0  0
    4.5980    3.2500    0.0000 C   0  0
    7.1960    4.7500    0.0000 C   0  0
    3.7320    1.7500    0.0000 C   0  0
    3.7320    3.7500    0.0000 C   0  0
    8.0620    5.2500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    2.8660    2.2500    0.0000 C   0  0
    3.7320   -2.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    2.8660    5.2500    0.0000 C   0  0
    2.8660   -3.7500    0.0000 C   0  0
    4.5980   -3.7500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
  1 28  1  0
  2 30  1  0
  3 14  2  0
  4 20  1  0
  4 27  1  0
  5 22  2  0
  6 23  1  0
  7 23  2  0
  8 10  1  0
  8 13  1  0
  8 14  1  0
  9 11  1  0
  9 22  1  0
 10 12  1  0
 11 14  1  0
 11 15  1  6
 12 16  1  0
 13 17  1  0
 15 19  1  0
 16 18  1  0
 17 20  1  0
 18 21  1  0
 19 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04856

> <Synonyms>
Dexloxiglumide

> <Origin>
Drug

> <PreferredName>
Dexloxiglumide

> <Canonical_Smiles>
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1

> <MMDid>
38627

> <Molecular_Formula>
C21H30Cl2N2O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.15317842

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    2.0000   -0.3350    0.0000 Cl  0  0
    2.0000   -2.3350    0.0000 Cl  0  0
    7.7440   -3.0070    0.0000 O   0  0
    7.4350    2.4500    0.0000 N   0  0
    7.5370   -2.0290    0.0000 N   0  0
    7.9130    0.5010    0.0000 C   0  0
    8.1720    1.4670    0.0000 C   0  0
    6.3780   -0.7420    0.0000 C   0  0  1  0  0  0
    5.4640   -0.3350    0.0000 C   0  0  2  0  0  0
    5.5690    0.6600    0.0000 C   0  0
    9.7450   -0.2570    0.0000 C   0  0
   10.0040    0.7090    0.0000 C   0  0
    4.5980   -0.8350    0.0000 C   0  0
    6.9350    3.3160    0.0000 C   0  0
    6.5860   -1.7200    0.0000 C   0  0
    3.7320   -0.3350    0.0000 C   0  0
    4.5980   -1.8350    0.0000 C   0  0
    2.8660   -0.8350    0.0000 C   0  0
    3.7320   -2.3350    0.0000 C   0  0
    2.8660   -1.8350    0.0000 C   0  0
    8.6960   -3.3160    0.0000 C   0  0
  1 18  1  0
  2 20  1  0
  3  5  1  0
  3 21  1  0
  4  6  1  0
  4  7  1  0
  4 14  1  0
  5 15  2  0
  6  8  1  0
  6 11  1  0
  7 10  1  0
  7 12  1  0
  8  9  1  0
  8 15  1  6
  9 10  1  0
  9 13  1  1
 11 12  1  0
 13 16  2  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04857

> <Synonyms>
Brasofensine

> <Origin>
Drug

> <PreferredName>
Brasofensine

> <Canonical_Smiles>
CO\N=C\[C@H]1C2CCC(C[C@@H]1c3ccc(Cl)c(Cl)c3)N2C

> <MMDid>
38628

> <Molecular_Formula>
C16H20Cl2N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.09526842

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    4.2690   -1.8450    0.0000 O   0  0
    4.2690    2.1550    0.0000 O   0  5
    4.2690   -0.8450    0.0000 N   0  0
    4.2690    1.1550    0.0000 N   0  3
    3.4030    0.6550    0.0000 N   0  0
    2.5370   -0.8450    0.0000 N   0  0
    5.1350   -0.3450    0.0000 C   0  0
    5.1350    0.6550    0.0000 C   0  0
    6.0290   -0.8800    0.0000 C   0  0
    6.0290    1.1900    0.0000 C   0  0
    3.4030   -0.3450    0.0000 C   0  0
    6.9350   -0.3660    0.0000 C   0  0
    6.9350    0.6760    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  3 11  1  0
  4  5  2  0
  4  8  1  0
  5 11  1  0
  6 11  2  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 12  2  0
 10 13  2  0
 12 13  1  0
M  CHG  2   2  -1   4   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04858

> <Synonyms>
Tirapazamine

> <Origin>
Drug

> <PreferredName>
Tirapazamine

> <Canonical_Smiles>
ON1C(=N)N=[N+]([O-])c2ccccc12

> <MMDid>
38629

> <Molecular_Formula>
C7H6N4O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
178.049076

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    7.6900    0.5700    0.0000 O   0  0
    3.5700   -2.2620    0.0000 N   0  0
    8.3720    4.0620    0.0000 N   0  0
    5.2180   -1.1290    0.0000 C   0  0
    4.3150   -0.6990    0.0000 C   0  0
    5.2960   -2.1260    0.0000 C   0  0
    3.4910   -1.2650    0.0000 C   0  0
    4.4720   -2.6920    0.0000 C   0  0
    6.0420   -0.5620    0.0000 C   0  0
    5.9630    0.4340    0.0000 C   0  0
    2.7460   -2.8280    0.0000 C   0  0
    6.7870    1.0010    0.0000 C   0  0
    2.8240   -3.8250    0.0000 C   0  0
    6.7090    1.9980    0.0000 C   0  0
    6.5700    4.0620    0.0000 C   0  0
    6.3470    5.0370    0.0000 C   0  0
    7.4710    3.6290    0.0000 C   0  0
    6.9710    5.8190    0.0000 C   0  0
    7.9710    5.8190    0.0000 C   0  0
    7.5650    2.5910    0.0000 C   0  0
    8.5940    5.0370    0.0000 C   0  0
    5.7700    2.4500    0.0000 C   0  0
    3.7270   -4.2560    0.0000 C   0  0
    2.0000   -4.3920    0.0000 C   0  0
    5.7000    3.4890    0.0000 C   0  0
    3.8050   -5.2530    0.0000 C   0  0
    2.0790   -5.3890    0.0000 C   0  0
    2.9810   -5.8190    0.0000 C   0  0
  1 12  2  0
  2  7  1  0
  2  8  1  0
  2 11  1  0
  3 17  1  0
  3 21  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 23  2  0
 13 24  1  0
 14 20  1  0
 14 22  2  0
 15 16  1  0
 15 17  1  0
 15 25  2  0
 16 18  1  0
 17 20  2  0
 18 19  1  0
 19 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04859

> <Synonyms>
Zanapezil

> <Origin>
Drug

> <PreferredName>
Zanapezil

> <Canonical_Smiles>
O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4CCCCNc4c3

> <MMDid>
38630

> <Molecular_Formula>
C25H32N2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.251463

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    6.0810   -2.1970    0.0000 S   0  0
    7.3440    0.6700    0.0000 O   0  0
    4.8060    1.1750    0.0000 O   0  0
    6.0870    2.9320    0.0000 O   0  0
    9.0680    1.8480    0.0000 O   0  0
    7.6650   -1.3920    0.0000 O   0  0
    4.2690   -3.3920    0.0000 O   0  0
    6.0810   -0.5880    0.0000 N   0  0
    4.2690   -0.3920    0.0000 N   0  0
    3.4030   -1.8920    0.0000 N   0  0
    2.5370   -0.3920    0.0000 N   0  0
    6.3920    0.3630    0.0000 C   0  0  1  0  0  0
    5.8060    1.1730    0.0000 C   0  0  1  0  0  0
    6.3950    1.9810    0.0000 C   0  0  1  0  0  0
    7.3450    1.6700    0.0000 C   0  0  1  0  0  0
    8.1550    2.2570    0.0000 C   0  0
    5.1350   -0.8920    0.0000 C   0  0
    6.6650   -1.3920    0.0000 C   0  0
    5.1350   -1.8920    0.0000 C   0  0
    4.2690   -2.3920    0.0000 C   0  0
    3.4030   -0.8920    0.0000 C   0  0
  1 18  1  0
  1 19  1  0
  2 12  1  0
  2 15  1  0
 13  3  1  6
 14  4  1  6
  5 16  1  0
  6 18  2  0
  7 20  2  0
 12  8  1  1
  8 17  1  0
  8 18  1  0
  9 17  1  0
  9 21  1  0
 10 20  1  0
 10 21  2  0
 11 21  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 17 19  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04860

> <Synonyms>
Isatoribine

> <Origin>
Drug

> <PreferredName>
Isatoribine

> <Canonical_Smiles>
NC1=NC(=O)C2=C(N1)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)S2

> <MMDid>
38631

> <Molecular_Formula>
C10H12N4O6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.047757

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   13.9750   -2.1830    0.0000 O   0  0
   11.5260   -3.0190    0.0000 O   0  0
   10.6600   -1.5190    0.0000 O   0  0
    2.8660    1.9810    0.0000 O   0  0
    5.4070    3.5680    0.0000 O   0  0
    6.3300   -1.0190    0.0000 O   0  0
    9.7940   -3.0190    0.0000 N   0  0
    5.4640   -2.5190    0.0000 N   0  0
    4.5980   -1.0190    0.0000 N   0  0
    4.0980    4.5190    0.0000 N   0  0
   12.3920   -2.5190    0.0000 C   0  0  1  0  0  0
   12.4970   -1.5250    0.0000 C   0  0
   13.3060   -2.9260    0.0000 C   0  0
   13.4750   -1.3170    0.0000 C   0  0
   10.6600   -2.5190    0.0000 C   0  0
    8.9280   -2.5190    0.0000 C   0  0
    8.0620   -3.0190    0.0000 C   0  0
    7.1960   -2.5190    0.0000 C   0  0
    6.3300   -3.0190    0.0000 C   0  0
    8.0620   -4.0190    0.0000 C   0  0
    6.3300   -4.0190    0.0000 C   0  0
    7.1960   -4.5190    0.0000 C   0  0
    4.5980   -0.0190    0.0000 C   0  0
    4.5980    1.9810    0.0000 C   0  0
    3.7320    1.4810    0.0000 C   0  0
    3.7320    0.4810    0.0000 C   0  0
    5.4640    0.4810    0.0000 C   0  0
    5.4640    1.4810    0.0000 C   0  0
    5.4640   -1.5190    0.0000 C   0  0
    4.5980    2.9810    0.0000 C   0  0
    3.7890    3.5680    0.0000 C   0  0
    2.0000    1.4810    0.0000 C   0  0
    5.0980    4.5190    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
 11  2  1  1
  2 15  1  0
  3 15  2  0
  4 25  1  0
  4 32  1  0
  5 30  1  0
  5 33  1  0
  6 29  2  0
  7 15  1  0
  7 16  1  0
  8 19  1  0
  8 29  1  0
  9 23  1  0
  9 29  1  0
 10 31  1  0
 10 33  2  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 16 17  1  0
 17 18  2  0
 17 20  1  0
 18 19  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
 23 26  1  0
 23 27  2  0
 24 25  1  0
 24 28  2  0
 24 30  1  0
 25 26  2  0
 27 28  1  0
 30 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04862

> <Synonyms>
Merimepodib

> <Origin>
Drug

> <PreferredName>
Merimepodib

> <Canonical_Smiles>
COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1c4ocnc4

> <MMDid>
38632

> <Molecular_Formula>
C23H24N4O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.169586

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    6.5310   -2.7240    0.0000 O   0  0
    6.7520   -6.5720    0.0000 O   0  0
    2.9940   -7.2760    0.0000 O   0  0
    3.1760   -5.5540    0.0000 O   0  0
    8.2630    6.2760    0.0000 O   0  0
    6.5310    6.2760    0.0000 O   0  0
    6.4740   -4.8120    0.0000 N   0  0
    5.6650    4.7760    0.0000 N   0  0
    7.3970    4.7760    0.0000 N   0  0
    5.1650   -5.7630    0.0000 C   0  0  2  0  0  0
    5.6650   -4.2240    0.0000 C   0  0  1  0  0  0
    4.8560   -4.8120    0.0000 C   0  0
    6.1650   -5.7630    0.0000 C   0  0
    4.5770   -6.5720    0.0000 C   0  0
    5.6650   -3.2240    0.0000 C   0  0
    3.5820   -6.4670    0.0000 C   0  0
    6.5310   -1.7240    0.0000 C   0  0
    5.6650   -1.2240    0.0000 C   0  0
    7.3970   -1.2240    0.0000 C   0  0
    6.5310    0.2760    0.0000 C   0  0
    5.6650   -0.2240    0.0000 C   0  0
    7.3970   -0.2240    0.0000 C   0  0
    2.0000   -7.1720    0.0000 C   0  0
    6.5310    1.2760    0.0000 C   0  0
    5.6650    1.7760    0.0000 C   0  0
    7.3970    1.7760    0.0000 C   0  0
    6.5310    3.2760    0.0000 C   0  0
    5.6650    2.7760    0.0000 C   0  0
    7.3970    2.7760    0.0000 C   0  0
    6.5310    4.2760    0.0000 C   0  0
    7.3970    5.7760    0.0000 C   0  0
    8.2630    7.2760    0.0000 C   0  0
  1 15  1  0
  1 17  1  0
  2 13  2  0
  3 16  1  0
  3 23  1  0
  4 16  2  0
  5 31  1  0
  5 32  1  0
  6 31  2  0
  7 11  1  0
  7 13  1  0
  8 30  1  0
  9 30  2  0
  9 31  1  0
 10 12  1  0
 10 13  1  0
 10 14  1  6
 11 12  1  0
 11 15  1  1
 14 16  1  0
 17 18  1  0
 17 19  2  0
 18 21  2  0
 19 22  1  0
 20 21  1  0
 20 22  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 25 28  1  0
 26 29  2  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04863

> <Synonyms>
Lefradafiban

> <Origin>
Drug

> <PreferredName>
Lefradafiban

> <Canonical_Smiles>
COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)c3ccc(cc3)\C(=N\C(=O)OC)\N)NC1=O

> <MMDid>
38633

> <Molecular_Formula>
C23H25N3O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.174337

$$$$

  SciTegic01210911002D

 18 20  0  0  1  0            999 V2000
    2.0000   -3.3690    0.0000 O   0  0
    5.7520   -1.2780    0.0000 N   0  0
    2.7100   -1.7470    0.0000 N   0  0
    6.0110   -0.3120    0.0000 C   0  0
    6.2700    0.6540    0.0000 C   0  0
    5.5330    1.6370    0.0000 C   0  0
    7.7160   -1.3560    0.0000 C   0  0
    4.4760   -1.5550    0.0000 C   0  0
    3.6670   -0.1540    0.0000 C   0  0
    3.5620   -1.1480    0.0000 C   0  0
    8.4930   -0.7270    0.0000 C   0  0
    8.1350    0.2060    0.0000 C   0  0
    5.0330    2.5030    0.0000 C   0  0
    4.6010   -2.5890    0.0000 C   0  0
    9.4590   -0.9860    0.0000 C   0  0
    3.7630   -3.2080    0.0000 C   0  0
    2.8110   -2.7840    0.0000 C   0  0
    5.5330    3.3690    0.0000 C   0  0
  1 17  2  0
  2  4  1  0
  3 10  1  0
  3 17  1  0
  4  6  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  5  9  1  0
  5 12  1  0
  6 13  2  0
  7 11  1  0
  8 10  2  0
  8 14  1  0
  9 10  1  0
 11 12  2  0
 11 15  1  0
 13 18  1  0
 14 16  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04864

> <Synonyms>
Huperzine A

> <Origin>
Drug

> <PreferredName>
Huperzine A

> <Canonical_Smiles>
C\C=C\1/C2CC3=C(C=CC(=O)N3)C1(N)CC(=C2)C

> <MMDid>
38634

> <Molecular_Formula>
C15H18N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.141913

$$$$

  SciTegic01210911002D

 39 43  0  0  1  0            999 V2000
    6.7230    0.0270    0.0000 O   0  0
    7.7520   -1.8820    0.0000 O   0  0
    5.7880    3.0620    0.0000 O   0  0
    6.8330    4.3720    0.0000 O   0  0
    6.4930   -1.6900    0.0000 O   0  0
    5.2540    0.3580    0.0000 O   0  0
    2.7580    0.5570    0.0000 O   0  0
    2.0820   -3.7580    0.0000 O   0  0
    4.3600    1.2160    0.0000 O   0  0
   10.2010    0.6140    0.0000 N   0  0
    9.3000    0.1800    0.0000 C   0  0  1  0  0  0
    8.3990    0.6140    0.0000 C   0  0  2  0  0  0
    9.9100   -0.6040    0.0000 C   0  0
    7.7140   -0.1060    0.0000 C   0  0  1  0  0  0
   11.1540    0.3330    0.0000 C   0  0
   11.0140   -0.4640    0.0000 C   0  0
    9.1640   -0.8040    0.0000 C   0  0
    8.1760    1.5890    0.0000 C   0  0
   10.4230    1.5890    0.0000 C   0  0
    8.1860   -0.9810    0.0000 C   0  0
    9.8000    2.3710    0.0000 C   0  0
    8.8000    2.3710    0.0000 C   0  0
    7.1440    1.7290    0.0000 C   0  0
    8.4340    3.3460    0.0000 C   0  0
    6.7560    2.6950    0.0000 C   0  0
    7.4060    3.5100    0.0000 C   0  0
    6.1120   -0.7660    0.0000 C   0  0
    5.1210   -0.6330    0.0000 C   0  0
    8.3150   -2.7080    0.0000 C   0  0
    4.9890   -1.6240    0.0000 C   0  0
    5.8350    4.0960    0.0000 C   0  0
    4.1300   -0.5000    0.0000 C   0  0
    4.0640   -2.0050    0.0000 C   0  0
    3.9320   -2.9960    0.0000 C   0  0
    3.0070   -3.3770    0.0000 C   0  0
    3.7490    0.4240    0.0000 C   0  0
    2.6260   -2.4520    0.0000 C   0  0
    3.3880   -4.3020    0.0000 C   0  0
    2.1480   -0.2360    0.0000 C   0  0
 14  1  1  1
  1 27  1  0
  2 20  1  0
  2 29  1  0
  3 25  1  0
  3 31  1  0
  4 26  1  0
  4 31  1  0
  5 27  2  0
  6 28  1  0
  7 36  1  0
  7 39  1  0
  8 35  1  0
  9 36  2  0
 10 11  1  0
 10 15  1  0
 10 19  1  0
 11 12  1  0
 11 13  1  6
 11 17  1  1
 12 14  1  0
 12 18  1  6
 13 16  1  0
 14 20  1  0
 15 16  1  0
 17 20  2  0
 18 22  2  0
 18 23  1  0
 19 21  1  0
 21 22  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 27 28  1  0
 28 30  1  0
 28 32  1  0
 30 33  1  0
 32 36  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 35 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04865

> <Synonyms>
Homoharringtonine

> <Origin>
Drug

> <PreferredName>
Homoharringtonine

> <Canonical_Smiles>
COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC

> <MMDid>
38635

> <Molecular_Formula>
C29H39NO9

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.262484

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
   11.5920    1.2140    0.0000 Br  0  0
   11.5920   -0.8340    0.0000 Cl  0  0
    4.5980    1.1900    0.0000 O   0  0
    5.4640    0.6900    0.0000 O   0  0
    8.0620   -1.8100    0.0000 O   0  0
    2.8660   -0.8100    0.0000 N   0  0
    7.1960   -0.3100    0.0000 N   0  0
    8.0620    1.1900    0.0000 N   0  0
    3.7320   -0.3100    0.0000 C   0  0
    3.7320    0.6900    0.0000 C   0  0  1  0  0  0
    2.8660    1.1900    0.0000 C   0  0
    2.0000    0.6900    0.0000 C   0  0
    2.0000   -0.3100    0.0000 C   0  0
    4.5980   -0.8100    0.0000 C   0  0
    5.4640   -0.3100    0.0000 C   0  0
    6.3300   -0.8100    0.0000 C   0  0
    8.0620   -0.8100    0.0000 C   0  0
    8.9280   -0.3100    0.0000 C   0  0
    7.1960    0.6900    0.0000 C   0  0
    8.9280    0.6900    0.0000 C   0  0
    9.8220   -0.8450    0.0000 C   0  0
    9.8220    1.2250    0.0000 C   0  0
   10.7280   -0.3310    0.0000 C   0  0
   10.7280    0.7110    0.0000 C   0  0
  1 24  1  0
  2 23  1  0
 10  3  1  1
  4 15  2  0
  5 17  2  0
  6  9  1  0
  6 13  1  0
  7 16  1  0
  7 17  1  0
  7 19  1  0
  8 19  2  0
  8 20  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04866

> <Synonyms>
Halofuginone

> <Origin>
Drug

> <PreferredName>
Halofuginone

> <Canonical_Smiles>
O[C@@H]1CCCNC1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O

> <MMDid>
38636

> <Molecular_Formula>
C16H17BrClN3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.01418231

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    9.0920   -3.5430    0.0000 Cl  0  0
    8.3500   -0.2450    0.0000 S   0  0
    6.7620    0.6780    0.0000 O   0  0
    4.6320    3.2620    0.0000 O   0  0
    3.3430    2.1060    0.0000 O   0  0
    4.6780    0.6170    0.0000 N   0  0
    6.7620   -1.0540    0.0000 N   0  0
    8.3500   -1.8630    0.0000 N   0  0
    3.7320    0.3120    0.0000 C   0  0
    3.7320   -0.6880    0.0000 C   0  0
    5.2620   -0.1880    0.0000 C   0  0
    4.6780   -0.9920    0.0000 C   0  0
    4.9890    1.5680    0.0000 C   0  0
    2.8660    0.8120    0.0000 C   0  0
    2.8660   -1.1880    0.0000 C   0  0
    6.2620   -0.1880    0.0000 C   0  0
    2.0000    0.3120    0.0000 C   0  0
    2.0000   -0.6880    0.0000 C   0  0
    4.3210    2.3120    0.0000 C   0  0
    7.7620   -1.0540    0.0000 C   0  0
    9.3010   -1.5540    0.0000 C   0  0
   10.1100   -2.1420    0.0000 C   0  0
    9.3010   -0.5540    0.0000 C   0  0
   10.0050   -3.1360    0.0000 C   0  0
   11.0230   -1.7350    0.0000 C   0  0
   10.8140   -3.7240    0.0000 C   0  0
   11.8320   -2.3230    0.0000 C   0  0
   11.7280   -3.3170    0.0000 C   0  0
  1 24  1  0
  2 20  1  0
  2 23  1  0
  3 16  2  0
  4 19  1  0
  5 19  2  0
  6  9  1  0
  6 11  1  0
  6 13  1  0
  7 16  1  0
  7 20  1  0
  8 20  2  0
  8 21  1  0
  9 10  2  0
  9 14  1  0
 10 12  1  0
 10 15  1  0
 11 12  2  0
 11 16  1  0
 13 19  1  0
 14 17  2  0
 15 18  2  0
 17 18  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04867

> <Synonyms>
Lintitript

> <Origin>
Drug

> <PreferredName>
Lintitript

> <Canonical_Smiles>
OC(=O)Cn1c(cc2ccccc12)C(=O)Nc3nc(cs3)c4ccccc4Cl

> <MMDid>
38637

> <Molecular_Formula>
C20H14ClN3O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.04444071

$$$$

  SciTegic01210911002D

 54 59  0  0  1  0            999 V2000
    4.2690    0.8100    0.0000 Br  0  0
    2.5370   -2.1900    0.0000 Br  0  0
   10.3310   -6.6900    0.0000 O   0  0
    6.8670   -3.6900    0.0000 O   0  0
    9.4650    0.8100    0.0000 O   0  0
    6.0010   -0.1900    0.0000 O   0  0
    2.5370   -0.1900    0.0000 O   0  0
   11.1970   -5.1900    0.0000 N   0  0
    8.5990   -3.6900    0.0000 N   0  0
   12.0630   -6.6900    0.0000 N   0  0
    7.7330   -2.1900    0.0000 N   0  0
    8.5990    2.3100    0.0000 N   0  0
    8.5990    4.3100    0.0000 N   0  0
    7.7330   -0.1900    0.0000 N   0  0
    5.1350    4.3100    0.0000 N   0  0
    8.5990    7.3100    0.0000 N   0  0
   10.3310   -4.6900    0.0000 C   0  0
   10.3310   -3.6900    0.0000 C   0  0
    9.4650   -5.1900    0.0000 C   0  0
    9.4650   -3.1900    0.0000 C   0  0
    8.5990   -4.6900    0.0000 C   0  0
   12.0630   -4.6900    0.0000 C   0  0
   11.1970   -6.1900    0.0000 C   0  0
    7.7330   -3.1900    0.0000 C   0  0
   12.9290   -5.1900    0.0000 C   0  0
   12.9290   -6.1900    0.0000 C   0  0
    6.8670   -1.6900    0.0000 C   0  0
    7.7330    0.8100    0.0000 C   0  0
    7.7330    2.8100    0.0000 C   0  0
    9.4650    2.8100    0.0000 C   0  0
    7.7330    3.8100    0.0000 C   0  0
    9.4650    3.8100    0.0000 C   0  0
    8.5990    1.3100    0.0000 C   0  0
    6.8670    1.3100    0.0000 C   0  0
    6.8670   -0.6900    0.0000 C   0  0
   13.8230   -4.6550    0.0000 C   0  0
    6.0010   -2.1900    0.0000 C   0  0
    6.8670    2.3100    0.0000 C   0  0
   13.8230   -6.7250    0.0000 C   0  0
    8.5990    5.3100    0.0000 C   0  0
   14.7290   -5.1690    0.0000 C   0  0
    6.0010    2.8100    0.0000 C   0  0
   14.7290   -6.2110    0.0000 C   0  0
    5.1350   -1.6900    0.0000 C   0  0
    6.0010    3.8100    0.0000 C   0  0
    7.7330    5.8100    0.0000 C   0  0
    9.4650    5.8100    0.0000 C   0  0
    4.2690   -2.1900    0.0000 C   0  0
    5.1350   -0.6900    0.0000 C   0  0
    7.7330    6.8100    0.0000 C   0  0
    9.4650    6.8100    0.0000 C   0  0
    4.2690   -0.1900    0.0000 C   0  0
    3.4030   -1.6900    0.0000 C   0  0
    3.4030   -0.6900    0.0000 C   0  0
  1 52  1  0
  2 53  1  0
  3 23  2  0
  4 24  2  0
  5 33  2  0
  6 35  2  0
  7 54  1  0
  8 17  1  0
  8 22  1  0
  8 23  1  0
  9 20  1  0
  9 21  1  0
  9 24  1  0
 10 23  1  0
 10 26  1  0
 11 24  1  0
 11 27  1  0
 12 29  1  0
 12 30  1  0
 12 33  1  0
 13 31  1  0
 13 32  1  0
 13 40  1  0
 14 28  1  0
 14 35  1  0
 15 45  1  0
 16 50  2  0
 16 51  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 22 25  1  0
 25 26  2  0
 25 36  1  0
 26 39  1  0
 27 35  1  0
 27 37  1  0
 28 33  1  0
 28 34  1  0
 29 31  1  0
 30 32  1  0
 34 38  1  0
 36 41  2  0
 37 44  1  0
 38 42  1  0
 39 43  2  0
 40 46  2  0
 40 47  1  0
 41 43  1  0
 42 45  1  0
 44 48  2  0
 44 49  1  0
 46 50  1  0
 47 51  2  0
 48 53  1  0
 49 52  2  0
 52 54  1  0
 53 54  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04869

> <Synonyms>
Olcegepant

> <Origin>
Drug

> <PreferredName>
Olcegepant

> <Canonical_Smiles>
NCCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CCC(CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6

> <MMDid>
38638

> <Molecular_Formula>
C38H47Br2N9O5

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.2066912

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
   20.7970    5.1300    0.0000 O   0  0
   14.1470    0.8230    0.0000 O   0  0
   13.2870    2.3260    0.0000 O   0  0
   19.5400    2.8750    0.0000 C   0  0  2  0  0  0
   19.5400    3.8750    0.0000 C   0  0  2  0  0  0
   18.6740    2.3750    0.0000 C   0  0  1  0  0  0
   17.8080    2.8750    0.0000 C   0  0  2  0  0  0
   18.6740    4.3750    0.0000 C   0  0
   20.4870    2.5700    0.0000 C   0  0
   17.8080    3.8750    0.0000 C   0  0
   18.6900    1.3340    0.0000 C   0  0
   20.4870    4.1800    0.0000 C   0  0
   21.0700    3.3750    0.0000 C   0  0
   19.5400    4.8750    0.0000 C   0  0
   16.8980    2.3680    0.0000 C   0  0
   17.7920    0.8060    0.0000 C   0  0
   16.8900    1.3270    0.0000 C   0  0
   15.9720    2.9320    0.0000 C   0  0
   15.9550    0.7770    0.0000 C   0  0
   15.0240    2.4040    0.0000 C   0  0
   15.0150    1.3200    0.0000 C   0  0
   13.2830    1.3260    0.0000 C   0  0
   12.4150    0.8300    0.0000 C   0  0
   11.5510    1.3330    0.0000 C   0  0
   10.6830    0.8360    0.0000 C   0  0
    9.8190    1.3400    0.0000 C   0  0
    8.9510    0.8430    0.0000 C   0  0
    8.0870    1.3460    0.0000 C   0  0
    7.2190    0.8500    0.0000 C   0  0
    4.6120   -1.6400    0.0000 C   0  0
    3.7440   -2.1370    0.0000 C   0  0
    4.6150   -0.6400    0.0000 C   0  0
    3.7400   -3.1370    0.0000 C   0  0
    5.4830   -0.1440    0.0000 C   0  0
    6.3550    1.3530    0.0000 C   0  0
    2.8720   -3.6340    0.0000 C   0  0
    5.4870    0.8560    0.0000 C   0  0
    2.8680   -4.6340    0.0000 C   0  0
    2.0000   -5.1300    0.0000 C   0  0
  1 12  2  0
  2 21  1  0
  2 22  1  0
  3 22  2  0
  4  5  1  0
  4  6  1  0
  4  9  1  1
  5  8  1  6
  5 12  1  0
  5 14  1  1
  6  7  1  0
  6 11  1  6
  7 10  1  1
  7 15  1  0
  8 10  1  0
  9 13  1  0
 11 16  1  0
 12 13  1  0
 15 17  2  0
 15 18  1  0
 16 17  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 35  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 36  1  0
 34 37  1  0
 35 37  2  0
 36 38  1  0
 38 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04870

> <Synonyms>
Oleoyl estrone

> <Origin>
Drug

> <PreferredName>
Oleoyl estrone

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1

> <MMDid>
38639

> <Molecular_Formula>
C36H54O3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.407295

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
   12.2700    2.1300    0.0000 Cl  0  0
   11.2700    3.8620    0.0000 Cl  0  0
    6.6720   -1.1020    0.0000 O   0  0
    4.2700    0.1300    0.0000 O   0  0
    6.2700    2.1300    0.0000 N   0  0
    8.4040   -1.1020    0.0000 N   0  0
    3.4040    1.6300    0.0000 N   0  0
    9.2700    0.3980    0.0000 C   0  0  2  0  0  0
    4.2700    2.1300    0.0000 C   0  0
    8.7700    1.2640    0.0000 C   0  0
   10.1360   -0.1020    0.0000 C   0  0
    8.4040   -0.1020    0.0000 C   0  0
    4.7700    2.9960    0.0000 C   0  0
    4.7700    1.2640    0.0000 C   0  0
    7.7700    1.2640    0.0000 C   0  0
    5.7700    2.9960    0.0000 C   0  0
    5.7700    1.2640    0.0000 C   0  0
    7.2700    2.1300    0.0000 C   0  0
   10.1360   -1.1020    0.0000 C   0  0
    9.7700    1.2640    0.0000 C   0  0
    9.2700   -1.6020    0.0000 C   0  0
    3.6280    2.8960    0.0000 C   0  0
   10.7700    1.2640    0.0000 C   0  0
    9.2700    2.1300    0.0000 C   0  0
    7.5380   -1.6020    0.0000 C   0  0
    2.4200    1.8040    0.0000 C   0  0
    2.6430    2.7230    0.0000 C   0  0
    3.9700    3.8360    0.0000 C   0  0
    3.4040    0.6300    0.0000 C   0  0
   11.2700    2.1300    0.0000 C   0  0
    9.7700    2.9960    0.0000 C   0  0
    7.5380   -2.6020    0.0000 C   0  0
   10.7700    2.9960    0.0000 C   0  0
    2.0000    3.4890    0.0000 C   0  0
    3.3270    4.6020    0.0000 C   0  0
    2.5380    0.1300    0.0000 C   0  0
    2.3420    4.4280    0.0000 C   0  0
    8.4040   -3.1020    0.0000 C   0  0
    6.6720   -3.1020    0.0000 C   0  0
    8.4040   -4.1020    0.0000 C   0  0
    6.6720   -4.1020    0.0000 C   0  0
    7.5380   -4.6020    0.0000 C   0  0
  1 30  1  0
  2 33  1  0
  3 25  2  0
  4 29  2  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 12  1  0
  6 21  1  0
  6 25  1  0
  7  9  1  0
  7 26  1  0
  7 29  1  0
  8 10  1  6
  8 11  1  0
  8 12  1  1
  8 20  1  0
  9 13  1  0
  9 14  1  0
  9 22  1  0
 10 15  1  0
 11 19  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 19 21  1  0
 20 23  2  0
 20 24  1  0
 22 27  2  0
 22 28  1  0
 23 30  1  0
 24 31  2  0
 25 32  1  0
 27 34  1  0
 28 35  2  0
 29 36  1  0
 30 33  2  0
 31 33  1  0
 32 38  2  0
 32 39  1  0
 34 37  2  0
 35 37  1  0
 38 40  1  0
 39 41  2  0
 40 42  2  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04872

> <Synonyms>
Osanetant

> <Origin>
Drug

> <PreferredName>
Osanetant

> <Canonical_Smiles>
CN(C(=O)C)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)c3ccccc3)c4ccc(Cl)c(Cl)c4)CC1)c5ccccc5

> <MMDid>
38640

> <Molecular_Formula>
C35H41Cl2N3O2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.25758242

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    6.3520   -2.6940    0.0000 O   0  0
    3.6610   -0.8380    0.0000 O   0  0
    7.9920    1.6620    0.0000 N   0  0
    5.3930   -0.8380    0.0000 N   0  0
    5.0270   -3.8770    0.0000 N   0  0
    6.2590    0.6620    0.0000 C   0  0
    6.2590    1.6620    0.0000 C   0  0
    7.1250    0.1620    0.0000 C   0  0
    7.1250    2.1620    0.0000 C   0  0
    7.9920    0.6620    0.0000 C   0  0
    5.3930    0.1620    0.0000 C   0  0
    8.8580    2.1620    0.0000 C   0  0
    8.8580    3.1620    0.0000 C   0  0
    4.5270   -2.3380    0.0000 C   0  0
    4.5270   -1.3380    0.0000 C   0  0
    5.3360   -2.9260    0.0000 C   0  0
    5.7120   -4.6620    0.0000 C   0  0
    9.7240    3.6620    0.0000 C   0  0
    3.7180   -2.9260    0.0000 C   0  0
    4.0270   -3.8770    0.0000 C   0  0
    6.7330   -4.4530    0.0000 C   0  0
    7.0550   -3.4620    0.0000 C   0  0
    2.7030   -2.6940    0.0000 C   0  0
    3.3420   -4.6620    0.0000 C   0  0
    9.7240    4.6620    0.0000 C   0  0
    2.0000   -3.4620    0.0000 C   0  0
    2.3220   -4.4530    0.0000 C   0  0
  1 16  1  0
  1 22  1  0
  2 15  2  0
  3  9  1  0
  3 10  1  0
  3 12  1  0
  4 11  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 20  1  0
  6  7  1  0
  6  8  1  0
  6 11  1  0
  7  9  1  0
  8 10  1  0
 12 13  1  0
 13 18  1  0
 14 15  1  0
 14 16  2  0
 14 19  1  0
 17 21  1  0
 18 25  1  0
 19 20  2  0
 19 23  1  0
 20 24  1  0
 21 22  1  0
 23 26  2  0
 24 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04873

> <Synonyms>
Piboserod

> <Origin>
Drug

> <PreferredName>
Piboserod

> <Canonical_Smiles>
CCCCN1CCC(CNC(=O)c2c3OCCCn3c4ccccc24)CC1

> <MMDid>
38641

> <Molecular_Formula>
C22H31N3O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.241627

$$$$

  SciTegic01210911002D

 11  7  0  0  0  0            999 V2000
    4.9100    5.1570    0.0000 Pt  0  2
    4.0440    5.6570    0.0000 Cl  0  5
    5.7760    5.6570    0.0000 Cl  0  5
    5.3430    0.5370    0.0000 N   0  0
    0.5370    2.9840    0.0000 N   0  0
    4.4770    1.0370    0.0000 C   0  0
    4.4770    2.0370    0.0000 C   0  0
    3.6110    0.5370    0.0000 C   0  0
    5.3430    2.5370    0.0000 C   0  0
    6.2090    2.0370    0.0000 C   0  0
    6.2090    1.0370    0.0000 C   0  0
  4  6  1  0
  4 11  2  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04874

> <Synonyms>
Picoplatin

> <Origin>
Drug

> <PreferredName>
Picoplatin

> <Canonical_Smiles>
N.[Cl-].[Cl-].[Pt+2].Cc1ccccn1

> <MMDid>
38642

> <Molecular_Formula>
C6H10Cl2N2Pt

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.98203342

$$$$

  SciTegic01210911002D

 38 42  0  0  1  0            999 V2000
    7.6960   -3.5230    0.0000 O   0  0
    5.7810   -0.6330    0.0000 O   0  0
    5.9180   -1.3310    0.0000 O   0  0
    2.0000    1.1880    0.0000 O   0  0
    7.0880   -1.8480    0.0000 O   0  0
    7.7570   -5.3040    0.0000 O   0  0
    5.8110    2.8760    0.0000 O   0  0
    4.0980   -0.4430    0.0000 N   0  0
    3.1970   -0.0100    0.0000 N   0  0
    5.1840   -2.9000    0.0000 N   0  0
    6.1970    1.1880    0.0000 N   0  0
    8.1470    1.6330    0.0000 N   0  0
    4.1920   -1.4810    0.0000 C   0  0  1  0  0  0
    3.3360   -2.0740    0.0000 C   0  0
    2.3980   -1.6220    0.0000 C   0  0
    2.3280   -0.5830    0.0000 C   0  0
    5.2220    0.9650    0.0000 C   0  0  2  0  0  0
    4.9990   -0.0100    0.0000 C   0  0
    4.5980    1.7470    0.0000 C   0  0
    5.0980   -1.9040    0.0000 C   0  0
    3.5980    1.7470    0.0000 C   0  0
    2.9750    0.9650    0.0000 C   0  0
    6.0900   -3.3240    0.0000 C   0  0  2  0  0  0
    6.9650   -2.8400    0.0000 C   0  0  1  0  0  0
    6.2800   -4.3060    0.0000 C   0  0
    7.2730   -4.4280    0.0000 C   0  0
    6.4920    2.1440    0.0000 C   0  0
    8.0090   -1.4580    0.0000 C   0  0
    7.4660    2.3660    0.0000 C   0  0
    7.7610    3.3220    0.0000 C   0  0
    8.8070   -2.0600    0.0000 C   0  0
    8.7360    3.5440    0.0000 C   0  0
    7.0410    4.0740    0.0000 C   0  0
    9.4160    2.8110    0.0000 C   0  0
    9.1220    1.8560    0.0000 C   0  0
    9.0580    4.5350    0.0000 C   0  0
    7.3400    5.0720    0.0000 C   0  0
    8.3560    5.3040    0.0000 C   0  0
  1 24  1  0
  1 26  1  0
  2 18  2  0
  3 20  2  0
  4 22  2  0
 24  5  1  6
  5 28  1  0
  6 26  2  0
  7 27  2  0
  8  9  1  0
  8 13  1  0
  8 18  1  0
  9 16  1  0
  9 22  1  0
 10 20  1  0
 23 10  1  6
 17 11  1  6
 11 27  1  0
 12 29  2  0
 12 35  1  0
 13 14  1  0
 13 20  1  6
 14 15  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 19 21  1  0
 21 22  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 27 29  1  0
 28 31  1  0
 29 30  1  0
 30 32  2  0
 30 33  1  0
 32 34  1  0
 32 36  1  0
 33 37  2  0
 34 35  2  0
 36 38  2  0
 37 38  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04875

> <Synonyms>
Pralnacasan

> <Origin>
Drug

> <PreferredName>
Pralnacasan

> <Canonical_Smiles>
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)c4nccc5ccccc45

> <MMDid>
38643

> <Molecular_Formula>
C26H29N5O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.2067

$$$$

  SciTegic01210911002D

 42 47  0  0  0  0            999 V2000
   10.6630    6.0820    0.0000 O   0  0
    8.9240    7.0680    0.0000 O   0  0
    2.9180   -3.5270    0.0000 O   0  0
    4.6660   -7.5620    0.0000 O   0  0
    5.5430   -3.0370    0.0000 O   0  0
    8.0770    2.4920    0.0000 N   0  0
    7.2750   -3.0170    0.0000 N   0  0
    4.6660   -4.5620    0.0000 N   0  0
    7.1710    3.0060    0.0000 C   0  0
    8.9710    3.0270    0.0000 C   0  0
    7.1710    4.0480    0.0000 C   0  0
    8.9470    4.0680    0.0000 C   0  0
    8.0770    4.5620    0.0000 C   0  0
    8.0890    1.4930    0.0000 C   0  0
    7.2280    0.9830    0.0000 C   0  0
    9.8090    4.5750    0.0000 C   0  0
    8.0690    5.5620    0.0000 C   0  0
    9.8010    5.5750    0.0000 C   0  0
    8.9310    6.0680    0.0000 C   0  0
    7.2400   -0.0170    0.0000 C   0  0
    6.3800   -0.5270    0.0000 C   0  0
    8.1120   -0.5070    0.0000 C   0  0
    7.2630   -2.0170    0.0000 C   0  0
    6.3910   -1.5270    0.0000 C   0  0
    8.1230   -1.5070    0.0000 C   0  0
    5.5320   -5.0620    0.0000 C   0  0
    5.5320   -6.0620    0.0000 C   0  0
    6.4260   -4.5270    0.0000 C   0  0
    3.8000   -5.0620    0.0000 C   0  0
    3.8000   -6.0620    0.0000 C   0  0
    4.6660   -6.5620    0.0000 C   0  0
    6.4140   -3.5270    0.0000 C   0  0
   11.5330    5.5880    0.0000 C   0  0
    8.0540    7.5620    0.0000 C   0  0
    6.4260   -6.5960    0.0000 C   0  0
    7.3320   -5.0410    0.0000 C   0  0
    2.9060   -4.5270    0.0000 C   0  0
    2.9060   -6.5960    0.0000 C   0  0
    7.3320   -6.0820    0.0000 C   0  0
    2.0000   -5.0410    0.0000 C   0  0
    2.0000   -6.0820    0.0000 C   0  0
    2.0570   -3.0170    0.0000 C   0  0
  1 18  1  0
  1 33  1  0
  2 19  1  0
  2 34  1  0
  3 37  1  0
  3 42  1  0
  4 31  2  0
  5 32  2  0
  6  9  1  0
  6 10  1  0
  6 14  1  0
  7 23  1  0
  7 32  1  0
  8 26  1  0
  8 29  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 13  2  0
 12 16  1  0
 13 17  1  0
 14 15  1  0
 15 20  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 21 24  1  0
 22 25  2  0
 23 24  2  0
 23 25  1  0
 26 27  2  0
 26 28  1  0
 27 31  1  0
 27 35  1  0
 28 32  1  0
 28 36  2  0
 29 30  2  0
 29 37  1  0
 30 31  1  0
 30 38  1  0
 35 39  2  0
 36 39  1  0
 37 40  2  0
 38 41  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04881

> <Synonyms>
Elacridar

> <Origin>
Drug

> <PreferredName>
Elacridar

> <Canonical_Smiles>
COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12

> <MMDid>
38644

> <Molecular_Formula>
C34H33N3O5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.242022

$$$$

  SciTegic01210911002D

 44 50  0  0  1  0            999 V2000
    5.0390   -0.0100    0.0000 O   0  0
    4.9920   -2.6560    0.0000 O   0  0
    3.0350   -2.2430    0.0000 O   0  0
    2.4140   -0.3420    0.0000 O   0  0
    2.7710    1.3530    0.0000 O   0  0
   10.0540   -1.7550    0.0000 O   0  0
   10.0540    1.7550    0.0000 O   0  0
    6.4870   -4.7680    0.0000 O   0  0
    6.4870    4.7680    0.0000 O   0  0
   13.3270    1.7320    0.0000 O   0  0
   11.8270    2.5980    0.0000 O   0  0
    6.3280   -1.1670    0.0000 N   0  0
    6.3280    1.1670    0.0000 N   0  0
   10.3270    0.0000    0.0000 N   0  0
   11.3270    0.0000    0.0000 N   0  0
    5.3500   -0.9610    0.0000 C   0  0
    4.6820   -1.7050    0.0000 C   0  0  1  0  0  0
    7.0650   -0.5000    0.0000 C   0  0
    3.7030   -1.4990    0.0000 C   0  0  2  0  0  0
    3.3930   -0.5480    0.0000 C   0  0  1  0  0  0
    4.0600    0.1960    0.0000 C   0  0  1  0  0  0
    7.9310   -1.0000    0.0000 C   0  0
    6.7330   -2.0750    0.0000 C   0  0
    7.0650    0.5000    0.0000 C   0  0
    7.7220   -1.9720    0.0000 C   0  0
    8.7970   -0.5000    0.0000 C   0  0
    7.9310    1.0000    0.0000 C   0  0
    8.7970    0.5000    0.0000 C   0  0
    7.7220    1.9720    0.0000 C   0  0
    3.7500    1.1460    0.0000 C   0  0
    6.7330    2.0750    0.0000 C   0  0
    9.7430   -0.8050    0.0000 C   0  0
    6.2970   -3.0140    0.0000 C   0  0
    9.7430    0.8050    0.0000 C   0  0
    8.3430   -2.8010    0.0000 C   0  0
    6.8980   -3.8570    0.0000 C   0  0
    7.9280   -3.7490    0.0000 C   0  0
    8.3430    2.8010    0.0000 C   0  0
    6.2970    3.0140    0.0000 C   0  0
   11.8270    0.8660    0.0000 C   0  0
    7.9280    3.7490    0.0000 C   0  0
    6.8980    3.8570    0.0000 C   0  0
   12.8270    0.8660    0.0000 C   0  0
   11.3270    1.7320    0.0000 C   0  0
  1 16  1  0
  1 21  1  0
 17  2  1  6
 19  3  1  1
 20  4  1  6
  5 30  1  0
  6 32  2  0
  7 34  2  0
  8 36  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 16  1  0
 12 18  1  0
 12 23  1  0
 13 24  1  0
 13 31  1  0
 14 15  1  0
 14 32  1  0
 14 34  1  0
 15 40  1  0
 16 17  1  0
 17 19  1  0
 18 22  2  0
 18 24  1  0
 19 20  1  0
 20 21  1  0
 21 30  1  1
 22 25  1  0
 22 26  1  0
 23 25  2  0
 23 33  1  0
 24 27  2  0
 25 35  1  0
 26 28  2  0
 26 32  1  0
 27 28  1  0
 27 29  1  0
 28 34  1  0
 29 31  2  0
 29 38  1  0
 31 39  1  0
 33 36  2  0
 35 37  2  0
 36 37  1  0
 38 41  2  0
 39 42  2  0
 40 43  1  0
 40 44  1  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04882

> <Synonyms>
Edotecarin

> <Origin>
Drug

> <PreferredName>
Edotecarin

> <Canonical_Smiles>
OCC(CO)NN1C(=O)c2c(C1=O)c3c4ccc(O)cc4n(C5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c3c6[nH]c7cc(O)ccc7c26

> <MMDid>
38645

> <Molecular_Formula>
C29H28N4O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.175461

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
    4.0980    0.4150    0.0000 O   0  0
    6.3300   -0.4510    0.0000 O   0  0
    6.3300    1.5490    0.0000 O   0  0
    4.5980    1.5490    0.0000 O   0  0
    8.0620    2.5490    0.0000 O   0  0
    9.7940   -0.4510    0.0000 O   0  0
    7.1960    1.0490    0.0000 N   0  0
    8.0620   -0.4510    0.0000 N   0  0
    4.5980   -0.4510    0.0000 C   0  0
    5.4640    0.0490    0.0000 C   0  0  1  0  0  0
    3.7320   -0.9510    0.0000 C   0  0
    5.0980   -1.3170    0.0000 C   0  0
    2.8660   -0.4510    0.0000 C   0  0
    4.5980   -2.1830    0.0000 C   0  0
    3.7320   -1.9510    0.0000 C   0  0
    6.0980   -1.3170    0.0000 C   0  0
    5.4640    1.0490    0.0000 C   0  0
    3.0980    0.4150    0.0000 C   0  0
    2.0000   -0.9510    0.0000 C   0  0
    5.0980   -3.0490    0.0000 C   0  0
    2.8660   -2.4510    0.0000 C   0  0
    6.5980   -2.1830    0.0000 C   0  0
    2.0000   -1.9510    0.0000 C   0  0
    6.0980   -3.0490    0.0000 C   0  0
    7.1960    0.0490    0.0000 C   0  0
    8.0620    1.5490    0.0000 C   0  0
    8.9280    0.0490    0.0000 C   0  0
    8.9280    1.0490    0.0000 C   0  0
    8.9280    3.0490    0.0000 C   0  0
   10.6600    0.0490    0.0000 C   0  0
  1  9  1  0
  1 18  1  0
 10  2  1  1
  2 25  1  0
  3 17  1  0
  4 17  2  0
  5 26  1  0
  5 29  1  0
  6 27  1  0
  6 30  1  0
  7 25  2  0
  7 26  1  0
  8 25  1  0
  8 27  2  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 10 17  1  0
 11 13  2  0
 11 15  1  0
 12 14  2  0
 12 16  1  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 16 22  2  0
 19 23  2  0
 20 24  2  0
 21 23  1  0
 22 24  1  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04883

> <Synonyms>
Darusentan

> <Origin>
Drug

> <PreferredName>
Darusentan

> <Canonical_Smiles>
COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c3ccccc3)n1

> <MMDid>
38646

> <Molecular_Formula>
C22H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.147788

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    5.4640    0.9830    0.0000 O   0  0
    2.8660   -0.5170    0.0000 N   0  0
    3.7320   -1.0170    0.0000 C   0  0  1  0  0  0
    4.5980   -0.5170    0.0000 C   0  0
    3.7320   -2.0170    0.0000 C   0  0
    4.5980    0.4830    0.0000 C   0  0
    2.0000   -1.0170    0.0000 C   0  0
    2.8660    0.4830    0.0000 C   0  0
    4.5980   -2.5170    0.0000 C   0  0
    2.8660   -2.5170    0.0000 C   0  0
    5.4640    1.9830    0.0000 C   0  0
    6.3300    2.4830    0.0000 C   0  0
    4.5980   -3.5170    0.0000 C   0  0
    2.8660   -3.5170    0.0000 C   0  0
    6.3300    3.4830    0.0000 C   0  0
    3.7320   -4.0170    0.0000 C   0  0
    4.5980    2.4830    0.0000 C   0  0
    7.2240    1.9480    0.0000 C   0  0
    5.4640    3.9830    0.0000 C   0  0
    4.5980    3.4830    0.0000 C   0  0
    7.2240    4.0170    0.0000 C   0  0
    8.1300    2.4620    0.0000 C   0  0
    8.1300    3.5040    0.0000 C   0  0
  1  6  1  0
  1 11  1  0
  2  3  1  0
  2  7  1  0
  2  8  1  0
  3  4  1  1
  3  5  1  0
  4  6  1  0
  5  9  2  0
  5 10  1  0
  9 13  1  0
 10 14  2  0
 11 12  1  0
 11 17  2  0
 12 15  1  0
 12 18  2  0
 13 16  2  0
 14 16  1  0
 15 19  1  0
 15 21  2  0
 17 20  1  0
 18 22  1  0
 19 20  2  0
 21 23  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04884

> <Synonyms>
Dapoxetine

> <Origin>
Drug

> <PreferredName>
Dapoxetine

> <Canonical_Smiles>
CN(C)[C@@H](CCOc1cccc2ccccc12)c3ccccc3

> <MMDid>
38647

> <Molecular_Formula>
C21H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.177964

$$$$

  SciTegic01210911002D

 24 28  0  0  1  0            999 V2000
    2.0000   -0.1650    0.0000 O   0  0
    4.8440   -1.9980    0.0000 N   0  0
    3.5070    2.4850    0.0000 N   0  0
    3.8370    4.0690    0.0000 N   0  0
    4.5350   -1.0470    0.0000 C   0  0
    3.5140    0.7530    0.0000 C   0  0  1  0  0  0
    3.5350   -1.0470    0.0000 C   0  0
    5.0690   -0.1530    0.0000 C   0  0
    4.0350   -2.5860    0.0000 C   0  0
    4.5550    0.7530    0.0000 C   0  0
    3.2260   -1.9980    0.0000 C   0  0
    5.8020   -2.4070    0.0000 C   0  0
    3.0000   -0.1530    0.0000 C   0  0
    4.1280   -3.6230    0.0000 C   0  0
    5.9180   -3.4420    0.0000 C   0  0
    5.0760   -4.0540    0.0000 C   0  0
    3.0100    1.6170    0.0000 C   0  0
    2.3690   -2.5290    0.0000 C   0  0
    3.2240   -4.0690    0.0000 C   0  0
    2.3680   -3.5370    0.0000 C   0  0
    3.0970    3.3970    0.0000 C   0  0
    4.5010    2.5930    0.0000 C   0  0
    4.7050    3.5720    0.0000 C   0  0
    2.1180    3.6010    0.0000 C   0  0
  1 13  2  0
  2  5  1  0
  2  9  1  0
  2 12  1  0
  3 17  1  0
  3 21  1  0
  3 22  1  0
  4 21  2  0
  4 23  1  0
  5  7  2  0
  5  8  1  0
  6 10  1  0
  6 13  1  0
  6 17  1  1
  7 11  1  0
  7 13  1  0
  8 10  1  0
  9 11  2  0
  9 14  1  0
 11 18  1  0
 12 15  1  0
 14 16  1  0
 14 19  2  0
 15 16  1  0
 18 20  2  0
 19 20  1  0
 21 24  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04885

> <Synonyms>
Cilansetron

> <Origin>
Drug

> <PreferredName>
Cilansetron

> <Canonical_Smiles>
Cc1nccn1C[C@H]2CCc3c(C2=O)c4cccc5CCCn3c45

> <MMDid>
38648

> <Molecular_Formula>
C20H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.168462

$$$$

  SciTegic01210911002D

 48 53  0  0  1  0            999 V2000
   11.3770    0.7480    0.0000 S   0  0
    2.0000   -4.0890    0.0000 S   0  0
    6.6810    5.2860    0.0000 O   0  0
    4.8750    5.8680    0.0000 O   0  0
    6.1810    2.7480    0.0000 O   0  0
    8.7790    2.2480    0.0000 O   0  0
    7.9130    2.7480    0.0000 O   0  0
   11.8770    1.6140    0.0000 O   0  0
   10.8770   -0.1190    0.0000 O   0  0
   14.9210    0.5520    0.0000 O   0  0
   14.9210   -1.0570    0.0000 O   0  0
    4.4490   -2.2520    0.0000 O   0  0
    7.0470    1.2480    0.0000 N   0  0
   10.5110    1.2480    0.0000 N   0  0
    3.4780   -4.7470    0.0000 N   0  0
    5.3720    4.3350    0.0000 C   0  0  2  0  0  0
    5.6810    5.2860    0.0000 C   0  0  1  0  0  0
    6.1810    3.7480    0.0000 C   0  0  2  0  0  0
    4.3780    4.3380    0.0000 C   0  0
    6.9900    4.3350    0.0000 C   0  0
    4.0710    5.2840    0.0000 C   0  0
    7.9130    0.7480    0.0000 C   0  0  2  0  0  0
    7.0470    2.2480    0.0000 C   0  0
    8.7790    1.2480    0.0000 C   0  0  1  0  0  0
    9.6450    0.7480    0.0000 C   0  0
    7.9130   -0.2520    0.0000 C   0  0
   10.5110    2.2480    0.0000 C   0  0
   11.3770    2.7480    0.0000 C   0  0
    7.0470   -0.7520    0.0000 C   0  0
   12.2430    0.2480    0.0000 C   0  0
   12.2430    2.2480    0.0000 C   0  0
   11.3770    3.7480    0.0000 C   0  0
    7.0470   -1.7520    0.0000 C   0  0
    6.1810   -0.2520    0.0000 C   0  0
   13.1090    0.7480    0.0000 C   0  0
   12.2430   -0.7520    0.0000 C   0  0
    6.1810   -2.2520    0.0000 C   0  0
    5.3150   -0.7520    0.0000 C   0  0
   13.9750    0.2480    0.0000 C   0  0
    5.3150   -1.7520    0.0000 C   0  0
   13.1090   -1.2520    0.0000 C   0  0
   13.9750   -0.7520    0.0000 C   0  0
   15.5050   -0.2520    0.0000 C   0  0
    4.4490   -3.2520    0.0000 C   0  0
    3.5830   -3.7520    0.0000 C   0  0
    2.6690   -3.3460    0.0000 C   0  0
    2.5000   -4.9550    0.0000 C   0  0
    2.0930   -5.8680    0.0000 C   0  0
  1  8  2  0
  1  9  2  0
  1 14  1  0
  1 30  1  0
  2 46  1  0
  2 47  1  0
  3 17  1  0
  3 20  1  0
 17  4  1  6
  4 21  1  0
 18  5  1  6
  5 23  1  0
 24  6  1  6
  7 23  2  0
 10 39  1  0
 10 43  1  0
 11 42  1  0
 11 43  1  0
 12 40  1  0
 12 44  1  0
 22 13  1  6
 13 23  1  0
 14 25  1  0
 14 27  1  0
 15 45  1  0
 15 47  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  6
 18 20  1  0
 19 21  1  0
 22 24  1  0
 22 26  1  0
 24 25  1  0
 26 29  1  0
 27 28  1  0
 28 31  1  0
 28 32  1  0
 29 33  2  0
 29 34  1  0
 30 35  2  0
 30 36  1  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 41  2  0
 37 40  2  0
 38 40  1  0
 39 42  2  0
 41 42  1  0
 44 45  1  0
 45 46  2  0
 47 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04887

> <Synonyms>
Brecanavir

> <Origin>
Drug

> <PreferredName>
Brecanavir

> <Canonical_Smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S(=O)(=O)c5ccc6OCOc6c5

> <MMDid>
38649

> <Molecular_Formula>
C33H41N3O10S2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.223339

$$$$

  SciTegic01210911002D

 29 33  0  0  0  0            999 V2000
    9.0080   -1.9980    0.0000 O   0  0
   10.5920   -2.8030    0.0000 O   0  0
    7.1960    1.1970    0.0000 N   0  0
    7.1960   -0.8030    0.0000 N   0  0
    9.0080   -3.6080    0.0000 N   0  0
    8.0620    0.6970    0.0000 C   0  0
    6.3300    0.6970    0.0000 C   0  0
    8.0620   -0.3030    0.0000 C   0  0
    6.3300   -0.3030    0.0000 C   0  0
    7.1960    2.1970    0.0000 C   0  0
    7.1960   -1.8030    0.0000 C   0  0
    6.3300    2.6970    0.0000 C   0  0
    8.0620   -2.3030    0.0000 C   0  0
    6.3300   -2.3030    0.0000 C   0  0
    8.0620   -3.3030    0.0000 C   0  0
    5.4640    2.1970    0.0000 C   0  0
    6.3300    3.6970    0.0000 C   0  0
    6.3300   -3.3030    0.0000 C   0  0
    7.1960   -3.8030    0.0000 C   0  0
    4.5980    2.6970    0.0000 C   0  0
    5.4640    4.1970    0.0000 C   0  0
    9.5920   -2.8030    0.0000 C   0  0
    4.5980    3.6970    0.0000 C   0  0
    3.7320    2.1970    0.0000 C   0  0
    3.7320    1.1970    0.0000 C   0  0
    2.8660    2.6970    0.0000 C   0  0
    2.8660    0.6970    0.0000 C   0  0
    2.0000    2.1970    0.0000 C   0  0
    2.0000    1.1970    0.0000 C   0  0
  1 13  1  0
  1 22  1  0
  2 22  2  0
  3  6  1  0
  3  7  1  0
  3 10  1  0
  4  8  1  0
  4  9  1  0
  4 11  1  0
  5 15  1  0
  5 22  1  0
  6  8  1  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
 12 16  2  0
 12 17  1  0
 13 15  1  0
 14 18  2  0
 15 19  2  0
 16 20  1  0
 17 21  2  0
 18 19  1  0
 20 23  2  0
 20 24  1  0
 21 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04888

> <Synonyms>
Bifeprunox

> <Origin>
Drug

> <PreferredName>
Bifeprunox

> <Canonical_Smiles>
O=C1Nc2cccc(N3CCN(Cc4cccc(c4)c5ccccc5)CC3)c2O1

> <MMDid>
38650

> <Molecular_Formula>
C24H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.179027

$$$$

  SciTegic01210911002D

 13 15  0  0  1  0            999 V2000
    2.6200   -1.8460    0.0000 N   0  0
    4.1590   -1.3460    0.0000 C   0  0
    4.1590   -2.3460    0.0000 C   0  0
    5.0250   -1.8460    0.0000 C   0  0
    3.2080   -1.0360    0.0000 C   0  0
    3.2080   -2.6540    0.0000 C   0  0
    4.1590   -0.3460    0.0000 C   0  0
    5.0250    0.1540    0.0000 C   0  0
    3.2930    0.1540    0.0000 C   0  0
    5.0250    1.1540    0.0000 C   0  0
    3.2930    1.1540    0.0000 C   0  0
    4.1590    1.6540    0.0000 C   0  0
    4.1590    2.6540    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  7  1  0
  3  4  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04889

> <Synonyms>
Bicifadine

> <Origin>
Drug

> <PreferredName>
Bicifadine

> <Canonical_Smiles>
Cc1ccc(cc1)C23CNCC2C3

> <MMDid>
38651

> <Molecular_Formula>
C12H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.120449

$$$$

  SciTegic01210911002D

 25 28  0  0  1  0            999 V2000
    5.9710   -0.5520    0.0000 O   0  0
    5.6040    1.1400    0.0000 O   0  0
   11.0870   -1.4640    0.0000 N   0  0
    9.9750    0.0740    0.0000 N   0  0
    4.3210   -0.0240    0.0000 N   0  0
    9.4750   -1.4650    0.0000 C   0  0  1  0  0  0
   10.2840   -0.8770    0.0000 C   0  0  2  0  0  0
    9.7850   -2.4100    0.0000 C   0  0
    8.6660   -0.8770    0.0000 C   0  0
   10.7790   -2.4090    0.0000 C   0  0
    8.9750    0.0740    0.0000 C   0  0
    8.6660   -2.0530    0.0000 C   0  0
   12.0390   -1.1560    0.0000 C   0  0
    7.6510   -1.1100    0.0000 C   0  0
   10.5630    0.8830    0.0000 C   0  0
    8.2900    0.8580    0.0000 C   0  0
    6.9480   -0.3410    0.0000 C   0  0
    7.2700    0.6500    0.0000 C   0  0
    5.2990    0.1880    0.0000 C   0  0
    3.6490    0.7170    0.0000 C   0  0
    2.6720    0.5050    0.0000 C   0  0
    3.9550    1.6690    0.0000 C   0  0
    2.0000    1.2460    0.0000 C   0  0
    3.2830    2.4100    0.0000 C   0  0
    2.3050    2.1980    0.0000 C   0  0
  1 17  1  0
  1 19  1  0
  2 19  2  0
  7  3  1  1
  3 10  1  0
  3 13  1  0
  4  7  1  0
  4 11  1  0
  4 15  1  0
  5 19  1  0
  5 20  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  6 12  1  6
  8 10  1  0
  9 11  2  0
  9 14  1  0
 11 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04892

> <Synonyms>
Phenserine

> <Origin>
Drug

> <PreferredName>
Phenserine

> <Canonical_Smiles>
CN1CC[C@]2(C)[C@H]1N(C)c3ccc(OC(=O)Nc4ccccc4)cc23

> <MMDid>
38652

> <Molecular_Formula>
C20H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.179027

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    5.4640   -1.2500    0.0000 O   0  0
    3.7320   -3.2500    0.0000 N   0  0
    4.5980   -2.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    2.8660   -4.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    5.4640   -0.2500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    6.3300    1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    6.3300    0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    7.1960    2.7500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    8.0620    3.2500    0.0000 C   0  0
    7.1960    4.7500    0.0000 C   0  0
    8.0620    4.2500    0.0000 C   0  0
  1  6  1  0
  1 11  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  9 13  2  0
  9 14  1  0
 10 12  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 15  1  0
 14 16  2  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04905

> <Synonyms>
Tesmilifene

> <Origin>
Drug

> <PreferredName>
Tesmilifene

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(Cc2ccccc2)cc1

> <MMDid>
38653

> <Molecular_Formula>
C19H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.193614

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    9.2720    4.7500    0.0000 F   0  0
   10.4560    3.9770    0.0000 F   0  0
    9.6840    2.7920    0.0000 F   0  0
    6.2620   -3.3560    0.0000 O   0  0
    6.2780   -0.4440    0.0000 N   0  0
    6.8990    1.4580    0.0000 N   0  0
    4.6780   -2.5510    0.0000 N   0  0
    4.6780   -4.1600    0.0000 N   0  0
    5.6100    0.3010    0.0000 C   0  0
    7.2570   -0.2370    0.0000 C   0  0
    5.9210    1.2510    0.0000 C   0  0
    7.5670    0.7130    0.0000 C   0  0
    5.9670   -1.3940    0.0000 C   0  0
    4.9890   -1.6000    0.0000 C   0  0
    7.2100    2.4080    0.0000 C   0  0
    3.7320   -2.8560    0.0000 C   0  0
    5.2620   -3.3560    0.0000 C   0  0
    8.1890    2.6140    0.0000 C   0  0
    3.7320   -3.8560    0.0000 C   0  0
    6.5420    3.1520    0.0000 C   0  0
    8.4990    3.5650    0.0000 C   0  0
    2.8660   -2.3560    0.0000 C   0  0
    6.8530    4.1030    0.0000 C   0  0
    2.8660   -4.3560    0.0000 C   0  0
    7.8310    4.3090    0.0000 C   0  0
    2.0000   -2.8560    0.0000 C   0  0
    2.0000   -3.8560    0.0000 C   0  0
    9.4780    3.7710    0.0000 C   0  0
  1 28  1  0
  2 28  1  0
  3 28  1  0
  4 17  2  0
  5  9  1  0
  5 10  1  0
  5 13  1  0
  6 11  1  0
  6 12  1  0
  6 15  1  0
  7 14  1  0
  7 16  1  0
  7 17  1  0
  8 17  1  0
  8 19  1  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
 15 18  2  0
 15 20  1  0
 16 19  2  0
 16 22  1  0
 18 21  1  0
 19 24  1  0
 20 23  2  0
 21 25  2  0
 21 28  1  0
 22 26  2  0
 23 25  1  0
 24 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04908

> <Synonyms>
Flibanserin

> <Origin>
Drug

> <PreferredName>
Flibanserin

> <Canonical_Smiles>
FC(F)(F)c1cccc(c1)N2CCN(CCN3C(=O)Nc4ccccc34)CC2

> <MMDid>
38654

> <Molecular_Formula>
C20H21F3N4O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1667456

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    5.4640    4.2330    0.0000 O   0  0
    3.7320   -3.7670    0.0000 N   0  0
    7.1960    1.2330    0.0000 N   0  0
    8.9560    2.1980    0.0000 N   0  0
    5.4640   -1.7670    0.0000 C   0  0
    4.5980   -2.2670    0.0000 C   0  0
    5.4640   -0.7670    0.0000 C   0  0
    4.5980   -3.2670    0.0000 C   0  0
    6.3300   -0.2670    0.0000 C   0  0
    6.3300    0.7330    0.0000 C   0  0
    3.7320   -4.7670    0.0000 C   0  0
    2.8660   -3.2670    0.0000 C   0  0
    7.1960    2.2330    0.0000 C   0  0
    2.8660   -5.2670    0.0000 C   0  0
    2.0000   -3.7670    0.0000 C   0  0
    8.0620    2.7330    0.0000 C   0  0
    8.0620    3.7330    0.0000 C   0  0
    6.3300    2.7330    0.0000 C   0  0
    8.9560    4.2670    0.0000 C   0  0
    7.1960    4.2330    0.0000 C   0  0
    6.3300    3.7330    0.0000 C   0  0
    9.8620    3.7540    0.0000 C   0  0
    8.9450    5.2670    0.0000 C   0  0
    9.8620    2.7120    0.0000 C   0  0
    5.4640    5.2330    0.0000 C   0  0
  1 21  1  0
  1 25  1  0
  2  8  1  0
  2 11  1  0
  2 12  1  0
  3 10  1  0
  3 13  1  0
  4 16  1  0
  4 24  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 18  1  0
 16 17  1  0
 17 19  1  0
 17 20  2  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 20 21  1  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04909

> <Synonyms>
Sitamaquine

> <Origin>
Drug

> <PreferredName>
Sitamaquine

> <Canonical_Smiles>
CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12

> <MMDid>
38655

> <Molecular_Formula>
C21H33N3O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.262362

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    4.5980    1.1690    0.0000 O   0  0
   11.2260   -0.6970    0.0000 O   0  0
    9.7260   -1.5630    0.0000 O   0  0
    8.1420    0.9740    0.0000 N   0  0
    8.1420   -0.6360    0.0000 N   0  0
    9.7260    0.1690    0.0000 N   0  0
    7.1960    0.6690    0.0000 C   0  0
    7.1960   -0.3310    0.0000 C   0  0
    5.4640    0.6690    0.0000 C   0  0
    6.3300    1.1690    0.0000 C   0  0
    6.3300   -0.8310    0.0000 C   0  0
    8.7260    0.1690    0.0000 C   0  0
    3.7320    0.6690    0.0000 C   0  0
    5.4640   -0.3310    0.0000 C   0  0
    2.8660    1.1690    0.0000 C   0  0
    2.0000    0.6690    0.0000 C   0  0
   10.2260   -0.6970    0.0000 C   0  0
   11.7260   -1.5630    0.0000 C   0  0
  1  9  1  0
  1 13  1  0
  2 17  1  0
  2 18  1  0
  3 17  2  0
  4  7  1  0
  4 12  1  0
  5  8  1  0
  5 12  2  0
  6 12  1  0
  6 17  1  0
  7  8  2  0
  7 10  1  0
  8 11  1  0
  9 10  2  0
  9 14  1  0
 11 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04910

> <Synonyms>
Oxibendazole

> <Origin>
Drug

> <PreferredName>
Oxibendazole

> <Canonical_Smiles>
CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1

> <MMDid>
38656

> <Molecular_Formula>
C12H15N3O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.111342

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    5.5240   -3.1430    0.0000 Cl  0  0
    7.9350    0.4880    0.0000 O   0  0
    5.4190   -1.1460    0.0000 O   0  0
    4.7080    3.4060    0.0000 N   0  0
    6.2060    0.3970    0.0000 N   0  0
    7.3060   -4.0510    0.0000 N   0  0
    4.4490    2.4400    0.0000 C   0  0
    6.1530    1.3960    0.0000 C   0  0
    3.9710    4.3890    0.0000 C   0  0
    2.9140    1.1970    0.0000 C   0  0
    6.9300    2.0250    0.0000 C   0  0
    6.5720    2.9590    0.0000 C   0  0
    2.0000    1.6040    0.0000 C   0  0
    2.1040    2.5990    0.0000 C   0  0
    7.0970   -0.0570    0.0000 C   0  0
    7.1490   -1.0550    0.0000 C   0  0
    6.3100   -1.6000    0.0000 C   0  0
    8.0400   -1.5090    0.0000 C   0  0
    6.3630   -2.5990    0.0000 C   0  0
    8.0920   -2.5080    0.0000 C   0  0
    7.2540   -3.0530    0.0000 C   0  0
    4.5810   -1.6910    0.0000 C   0  0
  1 19  1  0
  2 15  2  0
  3 17  1  0
  3 22  1  0
  4  9  1  0
  4 12  1  0
  4 14  1  0
  5  8  1  0
  5 15  1  0
  6 21  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 10 13  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04917

> <Synonyms>
Renzapride

> <Origin>
Drug

> <PreferredName>
Renzapride

> <Canonical_Smiles>
COc1c(Cl)c(N)ccc1C(=O)NC2CCN3CCCC2C3

> <MMDid>
38657

> <Molecular_Formula>
C16H22ClN3O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.14005471

$$$$

  SciTegic01210911002D

 36 40  0  0  1  0            999 V2000
    9.1140   -0.8910    0.0000 S   0  0
   15.9480   -1.3860    0.0000 S   0  0
   11.6940    1.3220    0.0000 O   0  0
    5.3950    1.9940    0.0000 O   0  0
    9.9800    2.6090    0.0000 O   0  0
    8.2480    2.6090    0.0000 O   0  0
   12.9210    0.1190    0.0000 O   0  0
   13.8110   -3.2290    0.0000 O   0  0
    4.9330    0.2730    0.0000 N   0  0
    9.9800    0.6090    0.0000 N   0  0
    2.4610    1.0350    0.0000 N   0  0
   11.6940   -1.1040    0.0000 N   0  0
   13.1050   -2.5210    0.0000 N   0  0
   15.1080   -1.9290    0.0000 N   0  0
   14.6930   -0.3660    0.0000 N   0  0
   16.3220    0.3560    0.0000 N   0  0
    3.9390    0.3770    0.0000 C   0  0  2  0  0  0
    9.9800   -0.3910    0.0000 C   0  0  1  0  0  0
   10.9880   -0.3950    0.0000 C   0  0  1  0  0  0
    3.2700   -0.3660    0.0000 C   0  0
    3.4390    1.2430    0.0000 C   0  0
    5.4330   -0.5930    0.0000 C   0  0
    2.3560    0.0410    0.0000 C   0  0
   10.9880    0.6130    0.0000 C   0  0
    6.4120   -0.3850    0.0000 C   0  0
    6.5160    0.6090    0.0000 C   0  0
    5.6030    1.0160    0.0000 C   0  0
    9.1140    1.1090    0.0000 C   0  0
    8.2480    0.6090    0.0000 C   0  0
    8.2480   -0.3910    0.0000 C   0  0
    7.3820    1.1090    0.0000 C   0  0
    9.1140    2.1090    0.0000 C   0  0
   12.6610   -0.8470    0.0000 C   0  0
   13.3660   -1.5550    0.0000 C   0  0
   14.3330   -1.2980    0.0000 C   0  0
   15.6920   -0.4200    0.0000 C   0  0
 18  1  1  1
  1 30  1  0
  2 14  1  0
  2 36  1  0
  3 24  2  0
  4 27  2  0
  5 32  1  0
  6 32  2  0
  7 33  2  0
  8 13  2  0
  9 17  1  0
  9 22  1  0
  9 27  1  0
 10 18  1  0
 10 24  1  0
 10 28  1  0
 11 21  1  0
 11 23  1  0
 19 12  1  1
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 35  1  0
 15 36  2  0
 16 36  1  0
 17 20  1  6
 17 21  1  0
 18 19  1  0
 19 24  1  0
 20 23  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 29 31  1  0
 33 34  1  0
 34 35  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04918

> <Synonyms>
Ceftobiprole

> <Origin>
Drug

> <PreferredName>
Ceftobiprole

> <Canonical_Smiles>
NC1=N\C(=C(\N=O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN([C@@H]5CCNC5)C4=O)\NS1

> <MMDid>
38658

> <Molecular_Formula>
C20H22N8O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.110374

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
   11.6450    1.4840    0.0000 Cl  0  0
   11.5260    2.8100    0.0000 Cl  0  0
    7.1960   -0.6900    0.0000 O   0  0
   12.3920   -0.6900    0.0000 O   0  0
    8.0620    0.8100    0.0000 O   0  0
   12.1690    0.5760    0.0000 O   0  0
    5.4640   -0.6900    0.0000 O   0  0
    4.5980    0.8100    0.0000 O   0  0
    9.7940   -2.1900    0.0000 N   0  0
    9.7940   -0.1900    0.0000 C   0  0  1  0  0  0
    8.9280   -0.6900    0.0000 C   0  0
   10.6600   -0.6900    0.0000 C   0  0
    9.7940    0.8100    0.0000 C   0  0
    8.9280   -1.6900    0.0000 C   0  0
   10.6600   -1.6900    0.0000 C   0  0
    8.0620   -0.1900    0.0000 C   0  0
    8.0620   -2.1900    0.0000 C   0  0
   11.5260   -2.1900    0.0000 C   0  0
   11.5260   -0.1900    0.0000 C   0  0
   10.6600    1.3100    0.0000 C   0  0
    8.9280    1.3100    0.0000 C   0  0
   10.6600    2.3100    0.0000 C   0  0
    8.9280    2.3100    0.0000 C   0  0
    9.7940    2.8100    0.0000 C   0  0
    6.3300   -0.1900    0.0000 C   0  0
   13.2580   -0.1900    0.0000 C   0  0
    3.7320   -0.6900    0.0000 C   0  0
    2.8660   -0.1900    0.0000 C   0  0
    4.5980   -0.1900    0.0000 C   0  0
    2.0000   -0.6900    0.0000 C   0  0
  1 20  1  0
  2 22  1  0
  3 16  1  0
  3 25  1  0
  4 19  1  0
  4 26  1  0
  5 16  2  0
  6 19  2  0
  7 25  1  0
  7 29  1  0
  8 29  2  0
  9 14  1  0
  9 15  1  0
 10 11  1  0
 10 12  1  6
 10 13  1  0
 11 14  2  0
 11 16  1  0
 12 15  2  0
 12 19  1  0
 13 20  2  0
 13 21  1  0
 14 17  1  0
 15 18  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04920

> <Synonyms>
Clevidipine

> <Origin>
Drug

> <PreferredName>
Clevidipine

> <Canonical_Smiles>
CCCC(=O)OCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O)OC)C

> <MMDid>
38659

> <Molecular_Formula>
C21H23Cl2NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.09024442

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    8.9280    2.5000    0.0000 O   0  0
    2.8660   -4.0000    0.0000 O   0  0
    4.5980   -5.0000    0.0000 O   0  0
    3.7320   -0.5000    0.0000 O   0  0
    9.7940    5.0000    0.0000 N   0  0
    5.4640   -0.5000    0.0000 N   0  0
    9.7940    4.0000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    8.9280    3.5000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    8.0620    2.0000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    7.1960    0.5000    0.0000 C   0  0
    7.1960    2.5000    0.0000 C   0  0
    8.0620    1.0000    0.0000 C   0  0
    4.5980   -2.0000    0.0000 C   0  0
    4.5980   -1.0000    0.0000 C   0  0
    8.9280    5.5000    0.0000 C   0  0
   10.6600    5.5000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    5.4640   -3.5000    0.0000 C   0  0
    2.0000   -3.5000    0.0000 C   0  0
    5.4640   -5.5000    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  2 22  1  0
  2 25  1  0
  3 23  1  0
  3 26  1  0
  4 17  2  0
  5  7  1  0
  5 18  1  0
  5 19  1  0
  6 10  1  0
  6 17  1  0
  7  9  1  0
  8 10  1  0
  8 12  2  0
  8 13  1  0
 11 14  2  0
 11 15  1  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
 16 20  2  0
 16 21  1  0
 20 22  1  0
 21 24  2  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04924

> <Synonyms>
Itopride

> <Origin>
Drug

> <PreferredName>
Itopride

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <MMDid>
38660

> <Molecular_Formula>
C20H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.189258

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    4.3660    1.3480    0.0000 N   0  0
    3.0000   -1.0180    0.0000 C   0  0
    4.7320   -1.0180    0.0000 C   0  0
    3.8660    0.4820    0.0000 C   0  0
    3.8660   -1.5180    0.0000 C   0  0
    3.0000   -0.0180    0.0000 C   0  0
    4.7320   -0.0180    0.0000 C   0  0
    2.5000   -1.8840    0.0000 C   0  0
    2.0000   -1.0180    0.0000 C   0  0
    5.2320   -1.8840    0.0000 C   0  0
    5.7320   -1.0180    0.0000 C   0  0
    3.3660    1.3480    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  8  1  0
  2  9  1  0
  3  5  1  0
  3  7  1  0
  3 10  1  0
  3 11  1  0
  4  6  1  0
  4  7  1  0
  4 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04926

> <Synonyms>
Neramexane

> <Origin>
Drug

> <PreferredName>
Neramexane

> <Canonical_Smiles>
CC1(C)CC(C)(C)CC(C)(N)C1

> <MMDid>
38661

> <Molecular_Formula>
C11H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.183049

$$$$

  SciTegic01210911002D

118123  0  0  1  0            999 V2000
   12.5070  -10.2230    0.0000 O   0  0
   13.7500  -10.7790    0.0000 O   0  0
   16.3440  -13.2830    0.0000 O   0  0
    8.9110   -9.9580    0.0000 O   0  0
    9.0370   -6.3550    0.0000 O   0  0
    8.8300   -5.3770    0.0000 O   0  0
    7.2610   -2.1300    0.0000 O   0  0
    7.0550   -1.1520    0.0000 O   0  0
    7.1810    2.4510    0.0000 O   0  0
   10.3640    4.1440    0.0000 O   0  0
    8.7950    7.3900    0.0000 O   0  0
   12.1850    8.1050    0.0000 O   0  0
   12.2650    3.5230    0.0000 O   0  0
   11.7270    1.8770    0.0000 O   0  0
   11.9780    9.0830    0.0000 O   0  0
   12.7230    9.7510    0.0000 O   0  0
   13.7990   13.0440    0.0000 O   0  0
    9.0460   14.5970    0.0000 O   0  0
   14.7490   12.7330    0.0000 O   0  0
   11.9690  -11.8690    0.0000 N   0  0
   14.6140  -12.2800    0.0000 N   0  0
   10.6060   -9.6010    0.0000 N   0  0
   17.2130  -11.7850    0.0000 N   0  0
   10.6860  -14.1830    0.0000 N   0  0
    8.4990   -8.0020    0.0000 N   0  0
    7.1360   -5.7340    0.0000 N   0  0
    8.4180   -3.4200    0.0000 N   0  0
    6.2870   -9.9400    0.0000 N   0  0
    8.7500   -0.7950    0.0000 N   0  0
    8.3380    1.1620    0.0000 N   0  0
    8.6690    3.7870    0.0000 N   0  0
    4.2840   -4.8020    0.0000 N   0  0
    9.9520    6.1010    0.0000 N   0  0
    4.9210    0.3470    0.0000 N   0  0
   10.2840    8.7260    0.0000 N   0  0
    5.0870   -1.2630    0.0000 N   0  0
   11.5660   11.0400    0.0000 N   0  0
    3.1270   -3.5130    0.0000 N   0  0
    2.5890   -5.1590    0.0000 N   0  0
   14.2110   11.0870    0.0000 N   0  0
   12.8820  -12.2770    0.0000 C   0  0  1  0  0  0
   12.7760  -13.2720    0.0000 C   0  0
   11.7970  -13.4780    0.0000 C   0  0
   11.2980  -12.6110    0.0000 C   0  0
   11.7630  -10.8900    0.0000 C   0  0
   13.7490  -11.7790    0.0000 C   0  0
   10.8120  -10.5800    0.0000 C   0  0  2  0  0  0
   10.0680  -11.2480    0.0000 C   0  0
   15.4810  -11.7820    0.0000 C   0  0  1  0  0  0
   10.2740  -12.2260    0.0000 C   0  0
   15.4820  -10.7820    0.0000 C   0  0
    9.5300  -12.8940    0.0000 C   0  0
   16.3460  -12.2830    0.0000 C   0  0
   14.6170  -10.2800    0.0000 C   0  0
   16.3490  -10.2830    0.0000 C   0  0
    9.6550   -9.2910    0.0000 C   0  0
    9.7360  -13.8720    0.0000 C   0  0
    9.4490   -8.3120    0.0000 C   0  0
    7.3420   -6.7120    0.0000 C   0  0  2  0  0  0
    8.2920   -7.0230    0.0000 C   0  0
    6.5980   -7.3800    0.0000 C   0  0
    6.2870   -8.3310    0.0000 C   0  0
    7.6740   -4.0880    0.0000 C   0  0  2  0  0  0
    7.8800   -5.0660    0.0000 C   0  0
    6.7230   -3.7770    0.0000 C   0  0
    5.3410   -8.6350    0.0000 C   0  0
    6.8710   -9.1350    0.0000 C   0  0
    5.3410   -9.6350    0.0000 C   0  0
    5.9790   -4.4450    0.0000 C   0  0
    8.9560   -1.7730    0.0000 C   0  0  1  0  0  0
    8.2120   -2.4410    0.0000 C   0  0
    4.4750   -8.1350    0.0000 C   0  0
    5.0280   -4.1340    0.0000 C   0  0
    9.9070   -2.0840    0.0000 C   0  0
    7.5930    0.4940    0.0000 C   0  0  2  0  0  0
    4.4750  -10.1350    0.0000 C   0  0
    8.8760    2.8090    0.0000 C   0  0  1  0  0  0
    9.2080    5.4340    0.0000 C   0  0  1  0  0  0
    7.7990   -0.4840    0.0000 C   0  0
    3.6090   -8.6350    0.0000 C   0  0
    8.2570    5.7440    0.0000 C   0  0
    6.6430    0.8050    0.0000 C   0  0
    3.6090   -9.6350    0.0000 C   0  0
    9.8260    2.4980    0.0000 C   0  0
    8.1310    2.1410    0.0000 C   0  0
   10.6510   -1.4160    0.0000 C   0  0
    9.4140    4.4550    0.0000 C   0  0
    8.0510    6.7230    0.0000 C   0  0
    5.8980    0.1370    0.0000 C   0  0
   10.5700    3.1660    0.0000 C   0  0
    7.1000    7.0330    0.0000 C   0  0
   10.4900    7.7480    0.0000 C   0  0  2  0  0  0
    9.7460    7.0800    0.0000 C   0  0
   10.4450   -0.4380    0.0000 C   0  0
   11.6020   -1.7270    0.0000 C   0  0
    3.3340   -4.4910    0.0000 C   0  0
    6.8940    8.0120    0.0000 C   0  0
    6.0010   -0.8580    0.0000 C   0  0
   11.4400    7.4370    0.0000 C   0  0
   10.8220   10.3720    0.0000 C   0  0  2  0  0  0
   11.1890    0.2300    0.0000 C   0  0
   12.3460   -1.0590    0.0000 C   0  0
   11.5210    2.8550    0.0000 C   0  0
   11.0280    9.3940    0.0000 C   0  0
    9.8710   10.6830    0.0000 C   0  0
   12.1400   -0.0800    0.0000 C   0  0
    4.4190   -0.5180    0.0000 C   0  0
    9.6650   11.6620    0.0000 C   0  0
   12.5160   10.7300    0.0000 C   0  0
   13.2610   11.3980    0.0000 C   0  0  2  0  0  0
   10.4090   12.3300    0.0000 C   0  0
    8.7140   11.9720    0.0000 C   0  0
   13.0550   12.3760    0.0000 C   0  0
   10.2030   13.3080    0.0000 C   0  0
    8.5080   12.9510    0.0000 C   0  0
    9.2520   13.6190    0.0000 C   0  0
   14.9560   11.7550    0.0000 C   0  0
   15.9060   11.4440    0.0000 C   0  0
  1 45  2  0
  2 46  2  0
  3 53  2  0
  4 56  2  0
  5 60  2  0
  6 64  2  0
  7 71  2  0
  8 79  2  0
  9 85  2  0
 10 87  2  0
 11 93  2  0
 12 99  1  0
 13103  1  0
 14103  2  0
 15104  2  0
 16109  2  0
 17113  1  0
 18116  1  0
 19117  2  0
 20 41  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 49 21  1  1
 47 22  1  6
 22 56  1  0
 23 53  1  0
 24 57  1  0
 25 58  1  0
 25 60  1  0
 26 59  1  0
 26 64  1  0
 63 27  1  6
 27 71  1  0
 28 67  1  0
 28 68  1  0
 29 70  1  0
 29 79  1  0
 30 75  1  0
 30 85  1  0
 77 31  1  1
 31 87  1  0
 32 73  1  0
 32 96  1  0
 33 78  1  0
 33 93  1  0
 34 89  1  0
 34107  1  0
 35 92  1  0
 35104  1  0
 36 98  1  0
 36107  2  0
100 37  1  6
 37109  1  0
 38 96  1  0
 39 96  2  0
 40110  1  0
 40117  1  0
 41 42  1  0
 41 46  1  6
 42 43  1  0
 43 44  1  0
 45 47  1  0
 47 48  1  0
 48 50  1  0
 49 51  1  0
 49 53  1  0
 50 52  1  0
 51 54  1  0
 51 55  1  0
 52 57  1  0
 56 58  1  0
 59 60  1  0
 59 61  1  6
 61 62  1  0
 62 66  1  0
 62 67  2  0
 63 64  1  0
 63 65  1  0
 65 69  1  0
 66 68  2  0
 66 72  1  0
 68 76  1  0
 69 73  1  0
 70 71  1  0
 70 74  1  6
 72 80  2  0
 74 86  1  0
 75 79  1  0
 75 82  1  6
 76 83  2  0
 77 84  1  0
 77 85  1  0
 78 81  1  6
 78 87  1  0
 80 83  1  0
 81 88  1  0
 82 89  1  0
 84 90  1  0
 86 94  2  0
 86 95  1  0
 88 91  1  0
 89 98  2  0
 90103  1  0
 91 97  1  0
 92 93  1  0
 92 99  1  1
 94101  1  0
 95102  2  0
100104  1  0
100105  1  0
101106  2  0
102106  1  0
105108  1  0
108111  2  0
108112  1  0
109110  1  0
110113  1  6
111114  1  0
112115  2  0
114116  2  0
115116  1  0
117118  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04931

> <Synonyms>
EPT1647

> <Origin>
Drug

> <PreferredName>
EPT1647

> <Canonical_Smiles>
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=
O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)N

> <MMDid>
38662

> <Molecular_Formula>
C78H111N21O19

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
78

> <N_Count>
21

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1645.836514

$$$$

  SciTegic01210911002D

 93 90  0  0  1  0            999 V2000
    9.1970    2.1200    0.0000 P   0  0
   16.9910    3.6200    0.0000 P   0  0
    8.3310    0.6200    0.0000 Na  0  3
    7.6970    2.9860    0.0000 Na  0  3
   17.8570    2.1200    0.0000 Na  0  3
   18.4910    2.7540    0.0000 Na  0  3
   11.7950    3.6200    0.0000 O   0  0
   12.6610    5.1200    0.0000 O   0  0
   15.2590    4.6200    0.0000 O   0  0
    9.1970    5.1200    0.0000 O   0  0
    9.1970    3.1200    0.0000 O   0  0
   15.2590    7.6200    0.0000 O   0  0
   13.5270    6.6200    0.0000 O   0  0
   16.9910    4.6200    0.0000 O   0  0
   11.7950    1.6200    0.0000 O   0  0
   12.6610    6.1200    0.0000 O   0  0
    6.5990    3.6200    0.0000 O   0  0
    8.1970    2.1200    0.0000 O   0  0
    9.1970    1.1200    0.0000 O   0  5
   10.1970    2.1200    0.0000 O   0  5
   17.8570    5.1200    0.0000 O   0  0
   17.9910    3.6200    0.0000 O   0  0
   16.9910    2.6200    0.0000 O   0  5
   15.9910    3.6200    0.0000 O   0  5
   19.5900    5.1200    0.0000 O   0  0
   10.9290    6.1200    0.0000 N   0  0
   16.9910    6.6200    0.0000 N   0  0
   10.9290    5.1200    0.0000 C   0  0  2  0  0  0
   10.0630    4.6200    0.0000 C   0  0  2  0  0  0
   10.0630    3.6200    0.0000 C   0  0  1  0  0  0
   11.7950    4.6200    0.0000 C   0  0  1  0  0  0
   10.9290    3.1200    0.0000 C   0  0  1  0  0  0
   14.3930    5.1200    0.0000 C   0  0  1  0  0  0
   15.2590    6.6200    0.0000 C   0  0  1  0  0  0
   14.3930    6.1200    0.0000 C   0  0  2  0  0  0
   16.1250    6.1200    0.0000 C   0  0  2  0  0  0
   13.5270    4.6200    0.0000 C   0  0
   16.1250    5.1200    0.0000 C   0  0  2  0  0  0
   10.9290    2.1200    0.0000 C   0  0
    8.3310    4.6200    0.0000 C   0  0
   11.7950    6.6200    0.0000 C   0  0
    7.4650    5.1200    0.0000 C   0  0
   14.3930    8.1200    0.0000 C   0  0
    6.5990    4.6200    0.0000 C   0  0  1  0  0  0
   11.7950    7.6200    0.0000 C   0  0
   17.8570    6.1200    0.0000 C   0  0
   14.3930    9.1200    0.0000 C   0  0
    5.7330    5.1200    0.0000 C   0  0
   10.9290    8.1200    0.0000 C   0  0
   15.2590    9.6200    0.0000 C   0  0
   18.7240    6.6200    0.0000 C   0  0
   10.9290    9.1200    0.0000 C   0  0
    4.8670    4.6200    0.0000 C   0  0
   11.7950    0.6200    0.0000 C   0  0
   15.2590   10.6200    0.0000 C   0  0
   10.0630    9.6200    0.0000 C   0  0
    4.0010    5.1200    0.0000 C   0  0
   16.1250   11.1200    0.0000 C   0  0
   19.5900    6.1200    0.0000 C   0  0
   10.0630   10.6200    0.0000 C   0  0
    3.1350    4.6200    0.0000 C   0  0
   16.1250   12.1200    0.0000 C   0  0
   20.4560    6.6200    0.0000 C   0  0
    5.7330    3.1200    0.0000 C   0  0
    9.1970   11.1200    0.0000 C   0  0
   21.3220    6.1200    0.0000 C   0  0
    2.2690    5.1200    0.0000 C   0  0
   16.9910   12.6200    0.0000 C   0  0
    9.1970   12.1200    0.0000 C   0  0
   22.1880    6.6200    0.0000 C   0  0
   16.9910   13.6200    0.0000 C   0  0
    1.4030    4.6200    0.0000 C   0  0
   23.0540    6.1200    0.0000 C   0  0
    8.3310   12.6200    0.0000 C   0  0
   17.8570   14.1200    0.0000 C   0  0
   23.9200    6.6200    0.0000 C   0  0
    0.5370    5.1200    0.0000 C   0  0
    8.3310   13.6200    0.0000 C   0  0
   24.7860    6.1200    0.0000 C   0  0
   17.8570   15.1200    0.0000 C   0  0
   25.6520    6.6200    0.0000 C   0  0
   26.5180    6.1200    0.0000 C   0  0
    7.4650   14.1200    0.0000 C   0  0
   27.3840    6.6200    0.0000 C   0  0
    7.4650   15.1200    0.0000 C   0  0
   28.2500    6.1200    0.0000 C   0  0
    8.3310   15.6200    0.0000 C   0  0
    8.3310   16.6200    0.0000 C   0  0
   29.1160    6.6200    0.0000 C   0  0
    9.1970   17.1200    0.0000 C   0  0
    9.1970   18.1200    0.0000 C   0  0
   10.0630   18.6200    0.0000 C   0  0
   10.0630   19.6200    0.0000 C   0  0
  1 11  1  0
  1 18  2  0
  1 19  1  0
  1 20  1  0
  2 14  1  0
  2 22  2  0
  2 23  1  0
  2 24  1  0
  7 31  1  0
  7 32  1  0
 31  8  1  6
  8 37  1  0
  9 33  1  0
  9 38  1  0
 29 10  1  6
 10 40  1  0
 30 11  1  1
 34 12  1  6
 12 43  1  0
 35 13  1  1
 38 14  1  1
 15 39  1  0
 15 54  1  0
 16 41  2  0
 44 17  1  6
 17 64  1  0
 21 46  2  0
 25 59  2  0
 28 26  1  1
 26 41  1  0
 36 27  1  1
 27 46  1  0
 28 29  1  0
 28 31  1  0
 29 30  1  0
 30 32  1  0
 32 39  1  6
 33 35  1  0
 33 37  1  6
 34 35  1  0
 34 36  1  0
 36 38  1  0
 40 42  1  0
 41 45  1  0
 44 42  1  0
 43 47  1  0
 44 48  1  0
 45 49  1  0
 46 51  1  0
 47 50  1  0
 48 53  1  0
 49 52  1  0
 50 55  1  0
 51 59  1  0
 52 56  1  0
 53 57  1  0
 55 58  1  0
 56 60  1  0
 57 61  1  0
 58 62  1  0
 59 63  1  0
 60 65  1  0
 61 67  1  0
 62 68  1  0
 63 66  1  0
 65 69  1  0
 66 70  1  0
 67 72  1  0
 68 71  1  0
 69 74  1  0
 70 73  1  0
 71 75  1  0
 72 77  1  0
 73 76  1  0
 74 78  1  0
 75 80  1  0
 76 79  1  0
 78 83  1  0
 79 81  1  0
 81 82  1  0
 82 84  1  0
 83 85  2  0
 84 86  1  0
 85 87  1  0
 86 89  1  0
 87 88  1  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
M  CHG  8   3   1   4   1   5   1   6   1  19  -1  20  -1  23  -1  24  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04933

> <Synonyms>
Eritoran

> <Origin>
Drug

> <PreferredName>
Eritoran

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@
@H]1OCCCCCCCCCC

> <MMDid>
38663

> <Molecular_Formula>
C66H122N2Na4O19P2

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1400.770787

$$$$

  SciTegic01210911002D

 65 70  0  0  1  0            999 V2000
    3.7200    0.5650    0.0000 Si  0  0
   12.0690   -3.7370    0.0000 O   0  0
   14.2280   -0.9690    0.0000 O   0  0
   13.8350    0.9830    0.0000 O   0  0
   11.3130   -0.8700    0.0000 O   0  0
    4.5810    1.0750    0.0000 O   0  0
    8.6150   -1.0940    0.0000 O   0  0
    8.8220   -0.4270    0.0000 O   0  0
   13.7010   -4.3170    0.0000 O   0  0
    6.4060    4.1870    0.0000 O   0  0
    6.4000    0.6360    0.0000 O   0  0
   10.5760    2.9190    0.0000 O   0  0
    9.5320    4.5190    0.0000 O   0  0
    9.8130    3.0180    0.0000 O   0  0
    6.4060    2.1180    0.0000 N   0  0
    9.0690    4.5820    0.0000 N   0  0
   13.1650   -2.1460    0.0000 C   0  0  2  0  0  0
   13.2450   -1.1500    0.0000 C   0  0  1  0  0  0
   12.4040   -2.7950    0.0000 C   0  0  1  0  0  0
   12.5960   -0.3880    0.0000 C   0  0  1  0  0  0
   11.4070   -2.7150    0.0000 C   0  0  1  0  0  0
   12.9320    0.5540    0.0000 C   0  0  2  0  0  0
   13.7450   -2.9610    0.0000 C   0  0
   10.9780   -1.8120    0.0000 C   0  0  2  0  0  0
   12.2830    1.3150    0.0000 C   0  0  1  0  0  0
   11.7730    0.1790    0.0000 C   0  0
   10.6460   -3.3640    0.0000 C   0  0
    2.8600    0.0550    0.0000 C   0  0
   11.3410    1.6500    0.0000 C   0  0
   10.0750   -2.2410    0.0000 C   0  0
   12.3630    2.3120    0.0000 C   0  0
   12.7170   -4.4980    0.0000 C   0  0
    2.3500    0.9150    0.0000 C   0  0
    3.3700   -0.8050    0.0000 C   0  0
    2.0000   -0.4550    0.0000 C   0  0
    3.2100    1.4250    0.0000 C   0  0
    4.2300   -0.2950    0.0000 C   0  0
    9.6450   -1.3380    0.0000 C   0  0
    7.7920   -0.5270    0.0000 C   0  0  1  0  0  0
   11.5400    2.8790    0.0000 C   0  0
   10.6640   -0.1080    0.0000 C   0  0
    8.1500    1.1110    0.0000 C   0  0
    8.1660    2.1520    0.0000 C   0  0
    4.5690    2.0750    0.0000 C   0  0
   12.3820   -5.4400    0.0000 C   0  0
    7.3770    0.4220    0.0000 C   0  0
    9.0480    0.5830    0.0000 C   0  0
    7.3000    2.6520    0.0000 C   0  0
    5.5000    2.6320    0.0000 C   0  0
    9.0320    2.6520    0.0000 C   0  0
    9.9500    1.1040    0.0000 C   0  0
    7.3000    3.6520    0.0000 C   0  0
    6.7950   -0.4470    0.0000 C   0  0
    9.9420    2.1460    0.0000 C   0  0
   11.6190    3.8760    0.0000 C   0  0
    5.5000    3.6730    0.0000 C   0  0
    8.1660    4.1520    0.0000 C   0  0
    9.0320    3.6520    0.0000 C   0  0
    3.6250    2.6100    0.0000 C   0  0
    4.5690    4.2300    0.0000 C   0  0
   10.7960    4.4440    0.0000 C   0  0
   10.8180    0.6070    0.0000 C   0  0
    3.6250    3.6950    0.0000 C   0  0
    9.8930    4.0140    0.0000 C   0  0
   10.8760    5.4400    0.0000 C   0  0
  1  6  1  0
  1 28  1  0
  1 36  1  0
  1 37  1  0
 19  2  1  6
  2 32  1  0
 18  3  1  1
 22  4  1  6
 24  5  1  6
  5 41  1  0
  6 44  1  0
  7 38  1  0
 39  7  1  6
  8 39  1  0
  8 47  1  0
  9 32  2  0
 10 52  1  0
 10 56  1  0
 11 46  2  0
 12 54  1  0
 13 58  2  0
 14 64  2  0
 15 48  1  0
 15 49  1  0
 16 57  2  3
 16 64  1  0
 17 18  1  0
 17 19  1  0
 17 23  1  1
 18 20  1  0
 19 21  1  0
 20 22  1  0
 20 26  1  6
 21 24  1  0
 21 27  1  6
 22 25  1  0
 24 30  1  0
 25 29  1  1
 25 31  1  0
 28 33  1  0
 28 34  1  0
 28 35  1  0
 30 38  2  0
 31 40  2  0
 32 45  1  0
 39 46  1  0
 39 53  1  1
 40 55  1  0
 42 43  1  0
 42 46  1  0
 42 47  2  0
 43 48  1  0
 43 50  2  0
 44 49  2  0
 44 59  1  0
 47 51  1  0
 48 52  2  0
 49 56  1  0
 50 54  1  0
 50 58  1  0
 51 54  2  0
 51 62  1  0
 52 57  1  0
 55 61  2  0
 56 60  2  0
 57 58  1  0
 59 63  2  0
 60 63  1  0
 61 64  1  0
 61 65  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04934

> <Synonyms>
Benzoxazinorifamycin

> <Origin>
Drug

> <PreferredName>
Benzoxazinorifamycin

> <Canonical_Smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)C5=C(Nc6c(O[Si](C)(C)C(C)(C)C)cccc6O5)c4c3C2=O

> <MMDid>
38664

> <Molecular_Formula>
C49H62N2O13Si

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
914.40212

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    3.7320    4.8100    0.0000 Cl  0  0
    5.4640   -2.1900    0.0000 O   0  0
    3.7320   -4.1900    0.0000 O   0  0
    4.5980    2.3100    0.0000 C   0  0
    5.4640    1.8100    0.0000 C   0  0
    4.5980    3.3100    0.0000 C   0  0
    5.4640    0.8100    0.0000 C   0  0
    3.7320    1.8100    0.0000 C   0  0
    6.3300    2.3100    0.0000 C   0  0
    6.3300    0.3100    0.0000 C   0  0
    4.5980    0.3100    0.0000 C   0  0
    3.7320    3.8100    0.0000 C   0  0
    3.7320    0.8100    0.0000 C   0  0
    2.8660    2.3100    0.0000 C   0  0
    6.3300    3.3100    0.0000 C   0  0
    7.1960    1.8100    0.0000 C   0  0
    6.3300   -0.6900    0.0000 C   0  0
    4.5980   -0.6900    0.0000 C   0  0
    5.4640   -1.1900    0.0000 C   0  0
    2.8660    0.3100    0.0000 C   0  0
    2.0000    1.8100    0.0000 C   0  0
    7.1960    3.8100    0.0000 C   0  0
    8.0620    2.3100    0.0000 C   0  0
    2.0000    0.8100    0.0000 C   0  0
    8.0620    3.3100    0.0000 C   0  0
    4.5980   -2.6900    0.0000 C   0  0
    4.5980   -3.6900    0.0000 C   0  0
  1 12  1  0
  2 19  1  0
  2 26  1  0
  3 27  1  0
  4  5  2  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
  6 12  1  0
  7 10  2  0
  7 11  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 10 17  1  0
 11 18  2  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 16 23  2  0
 17 19  2  0
 18 19  1  0
 20 24  2  0
 21 24  1  0
 22 25  2  0
 23 25  1  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04938

> <Synonyms>
Ospemifene

> <Origin>
Drug

> <PreferredName>
Ospemifene

> <Canonical_Smiles>
OCCOc1ccc(cc1)\C(=C(\CCCl)/c2ccccc2)\c3ccccc3

> <MMDid>
38665

> <Molecular_Formula>
C24H23ClO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.13865771

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    5.0300   -1.5120    0.0000 O   0  0
    2.4610   -1.2030    0.0000 O   0  0
    3.1330   -3.2720    0.0000 O   0  0
    6.3030   -3.1680    0.0000 O   0  0
    6.3030    2.3190    0.0000 O   0  0
    4.2210    0.0760    0.0000 N   0  0
    3.7210    1.6140    0.0000 N   0  0
    5.9810    0.3540    0.0000 N   0  0
    4.9020    3.3370    0.0000 N   0  0
    3.4120   -1.5120    0.0000 C   0  0  1  0  0  0
    4.2210   -0.9240    0.0000 C   0  0  1  0  0  0
    3.7210   -2.4630    0.0000 C   0  0  1  0  0  0
    4.7210   -2.4630    0.0000 C   0  0  1  0  0  0
    5.3090   -3.2720    0.0000 C   0  0
    5.0300    0.6630    0.0000 C   0  0
    3.4120    0.6630    0.0000 C   0  0
    4.7210    1.6140    0.0000 C   0  0
    5.3090    2.4240    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
 10  2  1  1
 12  3  1  1
  4 14  1  0
  5 18  2  0
 11  6  1  6
  6 15  1  0
  6 16  1  0
  7 16  2  0
  7 17  1  0
  8 15  1  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 15 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04944

> <Synonyms>
Acadesine

> <Origin>
Drug

> <PreferredName>
Acadesine

> <Canonical_Smiles>
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N

> <MMDid>
38666

> <Molecular_Formula>
C9H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.096421

$$$$

  SciTegic01210911002D

102102  0  0  1  0            999 V2000
   25.0540    0.6550    0.0000 O   0  0
   24.1880    1.1550    0.0000 O   0  0
   21.5900    3.6550    0.0000 O   0  0
    6.0010    3.6550    0.0000 O   0  0
    8.5990    4.1550    0.0000 O   0  0
   27.6520   -1.8450    0.0000 O   0  0
   28.5180   -2.3450    0.0000 O   0  0
    8.5990    1.1550    0.0000 O   0  0
   13.7950    1.1550    0.0000 O   0  0
    2.5370    2.6550    0.0000 O   0  0
   11.1970    3.6550    0.0000 O   0  0
    3.4030    1.1550    0.0000 O   0  0
   11.1970    0.6550    0.0000 O   0  0
   16.3930    3.6550    0.0000 O   0  0
   18.9910    1.1550    0.0000 O   0  0
   31.9820   -3.3450    0.0000 O   0  0
   16.3930    0.6550    0.0000 O   0  0
   29.3840    2.1550    0.0000 O   0  0
   33.7140   -0.3450    0.0000 O   0  0
   30.2500    0.6550    0.0000 O   0  0
   34.5800   -0.8450    0.0000 O   0  0
   22.4560    1.1550    0.0000 N   0  0
   24.1880   -0.8450    0.0000 N   0  0
   26.7860   -0.3450    0.0000 N   0  0
    7.7330    2.6550    0.0000 N   0  0
    5.1350    2.1550    0.0000 N   0  0
   29.3840   -0.8450    0.0000 N   0  0
   20.7240    2.1550    0.0000 N   0  0
   31.1160   -1.8450    0.0000 N   0  0
   10.3310    2.1550    0.0000 N   0  0
   15.5270    2.1550    0.0000 N   0  0
   12.9290    2.6550    0.0000 N   0  0
   18.1250    2.6550    0.0000 N   0  0
   27.6520   -4.8450    0.0000 N   0  0
   33.7140   -2.3450    0.0000 N   0  0
   36.3120   -1.8450    0.0000 N   0  0
   22.4560    2.1550    0.0000 C   0  0  1  0  0  0
   23.3220    2.6550    0.0000 C   0  0
   25.9200   -0.8450    0.0000 C   0  0  1  0  0  0
   23.3220    3.6550    0.0000 C   0  0
    6.8670    2.1550    0.0000 C   0  0  1  0  0  0
   23.3220   -0.3450    0.0000 C   0  0  2  0  0  0
    6.8670    1.1550    0.0000 C   0  0
   25.9200   -1.8450    0.0000 C   0  0
   30.2500   -2.3450    0.0000 C   0  0  1  0  0  0
   30.2500   -3.3450    0.0000 C   0  0
   26.7860   -2.3450    0.0000 C   0  0
   29.3840   -3.8450    0.0000 C   0  0
    4.2690    2.6550    0.0000 C   0  0  1  0  0  0
   25.0540   -0.3450    0.0000 C   0  0
   23.3220    0.6550    0.0000 C   0  0
    4.2690    3.6550    0.0000 C   0  0
   22.4560   -0.8450    0.0000 C   0  0
   28.5180   -0.3450    0.0000 C   0  0  2  0  0  0
    9.4650    2.6550    0.0000 C   0  0  2  0  0  0
   21.5900    2.6550    0.0000 C   0  0
    3.4030    4.1550    0.0000 C   0  0
    6.0010    2.6550    0.0000 C   0  0
   14.6610    2.6550    0.0000 C   0  0  1  0  0  0
   14.6610    3.6550    0.0000 C   0  0
   22.4560    4.1550    0.0000 C   0  0
   24.1880    4.1550    0.0000 C   0  0
   26.7860   -3.3450    0.0000 C   0  0
   27.6520   -0.8450    0.0000 C   0  0
   29.3840   -1.8450    0.0000 C   0  0
    8.5990    2.1550    0.0000 C   0  0
    7.7330    0.6550    0.0000 C   0  0
    6.0010    0.6550    0.0000 C   0  0
    9.4650    3.6550    0.0000 C   0  0  1  0  0  0
   19.8570    2.6550    0.0000 C   0  0  2  0  0  0
   28.5180    0.6550    0.0000 C   0  0
   12.0630    2.1550    0.0000 C   0  0  2  0  0  0
   22.4560   -1.8450    0.0000 C   0  0
   28.5180   -3.3450    0.0000 C   0  0
   29.3840   -4.8450    0.0000 C   0  0
   13.7950    2.1550    0.0000 C   0  0
   17.2590    2.1550    0.0000 C   0  0  2  0  0  0
    2.5370    3.6550    0.0000 C   0  0
    3.4030    5.1550    0.0000 C   0  0
   11.1970    2.6550    0.0000 C   0  0
   27.6520   -3.8450    0.0000 C   0  0
    3.4030    2.1550    0.0000 C   0  0
   15.5270    4.1550    0.0000 C   0  0
   13.7950    4.1550    0.0000 C   0  0
   16.3930    2.6550    0.0000 C   0  0
   18.9910    2.1550    0.0000 C   0  0
   31.9820   -2.3450    0.0000 C   0  0
   32.8480   -1.8450    0.0000 C   0  0  2  0  0  0
   10.3310    4.1550    0.0000 C   0  0
   19.8570    3.6550    0.0000 C   0  0
   12.0630    1.1550    0.0000 C   0  0
   23.3220   -2.3450    0.0000 C   0  0
   21.5900   -2.3450    0.0000 C   0  0
   17.2590    1.1550    0.0000 C   0  0
   29.3840    1.1550    0.0000 C   0  0
   32.8480   -0.8450    0.0000 C   0  0
   23.3220   -3.3450    0.0000 C   0  0
   21.5900   -3.3450    0.0000 C   0  0
   22.4560   -3.8450    0.0000 C   0  0
   34.5800   -1.8450    0.0000 C   0  0
   35.4460   -2.3450    0.0000 C   0  0  2  0  0  0
   35.4460   -3.3450    0.0000 C   0  0
  1 50  2  0
  2 51  2  0
  3 56  2  0
  4 58  2  0
  5 69  1  0
  6 64  2  0
  7 65  2  0
  8 66  2  0
  9 76  2  0
 10 82  1  0
 11 80  2  0
 12 82  2  0
 13 91  1  0
 14 85  2  0
 15 86  2  0
 16 87  2  0
 17 94  1  0
 18 95  1  0
 19 96  1  0
 20 95  2  0
 21100  2  0
 22 37  1  0
 22 51  1  0
 23 42  1  0
 23 50  1  0
 39 24  1  1
 24 64  1  0
 41 25  1  1
 25 66  1  0
 49 26  1  6
 26 58  1  0
 54 27  1  6
 27 65  1  0
 28 56  1  0
 28 70  1  0
 45 29  1  1
 29 87  1  0
 55 30  1  6
 30 80  1  0
 59 31  1  6
 31 85  1  0
 72 32  1  1
 32 76  1  0
 77 33  1  1
 33 86  1  0
 34 81  1  0
 88 35  1  6
 35100  1  0
101 36  1  1
 37 38  1  6
 37 56  1  0
 38 40  1  0
 39 44  1  0
 39 50  1  0
 40 61  1  0
 40 62  1  0
 41 43  1  0
 41 58  1  0
 42 51  1  0
 42 53  1  1
 43 67  1  0
 43 68  1  0
 44 47  1  0
 45 46  1  0
 45 65  1  0
 46 48  1  0
 47 63  1  0
 48 74  1  0
 48 75  1  0
 49 52  1  0
 49 82  1  0
 52 57  1  0
 53 73  1  0
 54 64  1  0
 54 71  1  0
 55 66  1  0
 55 69  1  0
 57 78  1  0
 57 79  1  0
 59 60  1  0
 59 76  1  0
 60 83  1  0
 60 84  1  0
 63 81  1  0
 69 89  1  6
 70 86  1  0
 70 90  1  6
 71 95  1  0
 72 80  1  0
 72 91  1  0
 73 92  2  0
 73 93  1  0
 77 85  1  0
 77 94  1  0
 87 88  1  0
 88 96  1  0
 92 97  1  0
 93 98  2  0
 97 99  2  0
 98 99  1  0
100101  1  0
101102  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04945

> <Synonyms>
Hemoglobin

> <Origin>
Drug

> <PreferredName>
Hemoglobin

> <Canonical_Smiles>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CO)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(C)C)C(=O)O

> <MMDid>
38667

> <Molecular_Formula>
C66H111N15O21

> <H_Count>
111

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
15

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1449.8079

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    7.4350    4.4600    0.0000 I   0  0
    2.0000   -3.7880    0.0000 F   0  0
    7.5370   -3.4820    0.0000 O   0  0
    5.8420   -3.8420    0.0000 O   0  0
    7.4350    0.9960    0.0000 N   0  0
    7.9130   -0.9520    0.0000 C   0  0  1  0  0  0
    8.1720    0.0140    0.0000 C   0  0  2  0  0  0
    6.3780   -2.1950    0.0000 C   0  0  2  0  0  0
    5.4640   -1.7880    0.0000 C   0  0  2  0  0  0
    5.5690   -0.7940    0.0000 C   0  0
    9.7450   -1.7110    0.0000 C   0  0
   10.0040   -0.7450    0.0000 C   0  0
    6.9350    1.8620    0.0000 C   0  0
    4.5980   -2.2880    0.0000 C   0  0
    6.5860   -3.1730    0.0000 C   0  0
    7.4350    2.7280    0.0000 C   0  0
    4.5980   -3.2880    0.0000 C   0  0
    3.7320   -1.7880    0.0000 C   0  0
    3.7320   -3.7880    0.0000 C   0  0
    2.8660   -2.2880    0.0000 C   0  0
    6.9350    3.5940    0.0000 C   0  0
    2.8660   -3.2880    0.0000 C   0  0
    7.7440   -4.4600    0.0000 C   0  0
  1 21  1  0
  2 22  1  0
  3 15  1  0
  3 23  1  0
  4 15  2  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  6  8  1  0
  6 11  1  6
  7 10  1  0
  7 12  1  1
  8  9  1  0
  8 15  1  1
  9 10  1  0
  9 14  1  1
 11 12  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 16 21  2  0
 17 19  1  0
 18 20  2  0
 19 22  2  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04947

> <Synonyms>
Altropane

> <Origin>
Drug

> <PreferredName>
Altropane

> <Canonical_Smiles>
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(F)cc3)N2C\C=C\I

> <MMDid>
38668

> <Molecular_Formula>
C18H21FINO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.0601002

$$$$

  SciTegic01210911002D

 24 27  0  0  1  0            999 V2000
    7.5230    1.5210    0.0000 O   0  0
    4.9850    2.0260    0.0000 O   0  0
    6.2670    3.7840    0.0000 O   0  0
    2.0000   -3.3780    0.0000 O   0  0
    9.2480    2.7000    0.0000 O   0  0
    6.2610    0.2640    0.0000 N   0  0
    4.4490   -2.5410    0.0000 N   0  0
    6.2610   -1.3460    0.0000 N   0  0
    4.4490    0.4590    0.0000 N   0  0
    3.5830   -1.0410    0.0000 N   0  0
    6.5720    1.2140    0.0000 C   0  0  1  0  0  0
    5.9850    2.0240    0.0000 C   0  0  1  0  0  0
    6.5740    2.8320    0.0000 C   0  0  1  0  0  0
    7.5250    2.5210    0.0000 C   0  0  1  0  0  0
    8.3350    3.1080    0.0000 C   0  0
    3.5830   -3.0410    0.0000 C   0  0  2  0  0  0
    5.3150   -0.0410    0.0000 C   0  0
    3.4780   -4.0360    0.0000 C   0  0
    5.3150   -1.0410    0.0000 C   0  0
    6.8450   -0.5410    0.0000 C   0  0
    2.6690   -2.6340    0.0000 C   0  0
    4.4490   -1.5410    0.0000 C   0  0
    2.5000   -4.2440    0.0000 C   0  0
    3.5830   -0.0410    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
 12  2  1  6
 13  3  1  6
  4 21  1  0
  4 23  1  0
  5 15  1  0
 11  6  1  1
  6 17  1  0
  6 20  1  0
 16  7  1  6
  7 22  1  0
  8 19  1  0
  8 20  2  0
  9 17  2  0
  9 24  1  0
 10 22  1  0
 10 24  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 16 18  1  0
 16 21  1  0
 17 19  1  0
 18 23  1  0
 19 22  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04954

> <Synonyms>
Tecadenoson

> <Origin>
Drug

> <PreferredName>
Tecadenoson

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCOC4)ncnc23

> <MMDid>
38669

> <Molecular_Formula>
C14H19N5O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.13862

$$$$

  SciTegic01210911002D

 15 16  0  0  1  0            999 V2000
    4.5410   -0.8610    0.0000 O   0  0
    3.2320   -1.8120    0.0000 O   0  0
    4.4130   -3.5350    0.0000 O   0  0
    2.0000    0.7260    0.0000 O   0  0
    3.7320    0.7260    0.0000 N   0  0
    2.8660    2.2260    0.0000 N   0  0
    3.7320    3.7260    0.0000 N   0  0
    3.7320   -0.2740    0.0000 C   0  0
    2.9230   -0.8610    0.0000 C   0  0
    4.2320   -1.8120    0.0000 C   0  0  2  0  0  0
    4.8200   -2.6210    0.0000 C   0  0
    4.5980    1.2260    0.0000 C   0  0
    2.8660    1.2260    0.0000 C   0  0
    4.5980    2.2260    0.0000 C   0  0
    3.7320    2.7260    0.0000 C   0  0
  1  8  1  0
  1 10  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 13  2  0
  5  8  1  0
  5 12  1  0
  5 13  1  0
  6 13  1  0
  6 15  2  0
  7 15  1  0
  8  9  1  0
 10 11  1  1
 12 14  2  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04961

> <Synonyms>
Troxacitabine

> <Origin>
Drug

> <PreferredName>
Troxacitabine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2CO[C@H](CO)O2

> <MMDid>
38670

> <Molecular_Formula>
C8H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.074957

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    5.6860    5.6740    0.0000 Cl  0  0
    2.8660   -0.6740    0.0000 N   0  0
    2.8660   -2.6740    0.0000 N   0  0
    4.5980    3.3260    0.0000 N   0  0
    2.0000   -4.1740    0.0000 N   0  0
    3.7320   -4.1740    0.0000 N   0  0
    3.7890    3.9140    0.0000 N   0  0
    3.7320   -1.1740    0.0000 C   0  0
    2.0000   -1.1740    0.0000 C   0  0
    2.8660    0.3260    0.0000 C   0  0
    3.7320   -2.1740    0.0000 C   0  0
    2.0000   -2.1740    0.0000 C   0  0
    3.7320    0.8260    0.0000 C   0  0
    3.7320    1.8260    0.0000 C   0  0
    4.5980    2.3260    0.0000 C   0  0
    2.8660   -3.6740    0.0000 C   0  0
    5.4070    3.9140    0.0000 C   0  0
    2.0000   -5.1740    0.0000 C   0  0
    3.7320   -5.1740    0.0000 C   0  0
    5.0980    4.8650    0.0000 C   0  0
    4.0980    4.8650    0.0000 C   0  0
    2.8660   -5.6740    0.0000 C   0  0
  1 20  1  0
  2  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 16  1  0
  4  7  1  0
  4 15  1  0
  4 17  1  0
  5 16  2  0
  5 18  1  0
  6 16  1  0
  6 19  2  0
  7 21  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 17 20  2  0
 18 22  2  0
 19 22  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04970

> <Synonyms>
Lesopitron

> <Origin>
Drug

> <PreferredName>
Lesopitron

> <Canonical_Smiles>
Clc1cnn(CCCCN2CCN(CC2)c3ncccn3)c1

> <MMDid>
38671

> <Molecular_Formula>
C15H21ClN6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.15162171

$$$$

  SciTegic01210911002D

 48 47  0  0  1  0            999 V2000
    7.8150    0.0830    0.0000 Cl  0  0
    4.3510    0.0830    0.0000 Cl  0  0
    3.0830    4.8150    0.0000 Cl  0  0
    3.0830    1.3510    0.0000 Cl  0  0
    0.0000    6.3510    0.0000 Cl  0  0
    7.8150    6.0830    0.0000 S   0  0
    6.0830    3.0830    0.0000 P   0  0
    6.0830    4.0830    0.0000 O   0  0
    7.0830    3.0830    0.0000 O   0  0
    8.3150    5.2170    0.0000 O   0  0
    7.3150    6.9490    0.0000 O   0  0
    9.5470    9.0830    0.0000 O   0  0
    8.6810    9.5830    0.0000 O   0  0
    5.2170   12.5830    0.0000 O   0  0
    6.9490   12.5830    0.0000 O   0  0
   13.8770    9.5830    0.0000 O   0  0
   12.1450    9.5830    0.0000 O   0  0
    6.0830    2.0830    0.0000 N   0  0
    5.0830    3.0830    0.0000 N   0  0
    7.8150    8.0830    0.0000 N   0  0
   10.4130    7.5830    0.0000 N   0  0
    5.2170   10.5830    0.0000 N   0  0
    6.9490    5.5830    0.0000 C   0  0
    8.6810    6.5830    0.0000 C   0  0
    6.9490    4.5830    0.0000 C   0  0
    8.6810    7.5830    0.0000 C   0  0
    6.9490    1.5830    0.0000 C   0  0
    5.2170    1.5830    0.0000 C   0  0
    4.5830    3.9490    0.0000 C   0  0
    4.5830    2.2170    0.0000 C   0  0
    9.5470    8.0830    0.0000 C   0  0
    6.9490    0.5830    0.0000 C   0  0
    5.2170    0.5830    0.0000 C   0  0
    3.5830    3.9490    0.0000 C   0  0
    3.5830    2.2170    0.0000 C   0  0
    7.8150    9.0830    0.0000 C   0  0
    6.9490    9.5830    0.0000 C   0  0
    6.9490   10.5830    0.0000 C   0  0
   11.2790    8.0830    0.0000 C   0  0
    6.0830   11.0830    0.0000 C   0  0
   12.1450    7.5830    0.0000 C   0  0
   13.0110    8.0830    0.0000 C   0  0
    6.0830   12.0830    0.0000 C   0  0
   12.1450    6.5830    0.0000 C   0  0
   13.8770    7.5830    0.0000 C   0  0
   13.0110    6.0830    0.0000 C   0  0
   13.8770    6.5830    0.0000 C   0  0
   13.0110    9.0830    0.0000 C   0  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  6 10  2  0
  6 11  2  0
  6 23  1  0
  6 24  1  0
  7  8  1  0
  7  9  2  0
  7 18  1  0
  7 19  1  0
  8 25  1  0
 12 31  2  0
 13 36  2  0
 14 43  1  0
 15 43  2  0
 16 48  1  0
 17 48  2  0
 18 27  1  0
 18 28  1  0
 19 29  1  0
 19 30  1  0
 20 26  1  0
 20 36  1  0
 21 31  1  0
 21 39  1  0
 22 40  1  0
 23 25  1  0
 24 26  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  0
 30 35  1  0
 36 37  1  0
 37 38  1  0
 38 40  1  0
 39 41  1  0
 40 43  1  0
 41 42  2  0
 41 44  1  0
 42 45  1  0
 42 48  1  0
 44 46  2  0
 45 47  2  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04972

> <Synonyms>
Canfosfamide

> <Origin>
Drug

> <PreferredName>
Canfosfamide

> <Canonical_Smiles>
Cl.NC(CCC(=O)NC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCc1ccccc1C(=O)O)C(=O)O

> <MMDid>
38672

> <Molecular_Formula>
C26H41Cl5N5O10PS

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
5

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.07544155

$$$$

  SciTegic01210911002D

 79 82  0  0  1  0            999 V2000
    5.4640    2.9260    0.0000 O   0  0
    8.0620    0.4260    0.0000 O   0  0
    6.5550    1.2020    0.0000 O   0  0
    8.7490   -1.3040    0.0000 O   0  0
    7.6800    3.2100    0.0000 O   0  0
    5.4640    3.9260    0.0000 O   0  0
    8.5750   -0.3200    0.0000 O   0  0
    5.9350    1.4910    0.0000 O   0  0
    7.8030   -2.2840    0.0000 O   0  0
    8.7280    0.7840    0.0000 O   0  0
    2.0000    2.9260    0.0000 O   0  0
    3.9060    2.9420    0.0000 O   0  0
    6.1710    4.6340    0.0000 O   0  0
    7.9360   -4.9270    0.0000 O   0  0
    2.8160   -3.6610    0.0000 O   0  0
    6.3300    2.4260    0.0000 N   0  0
    7.0720   -0.2120    0.0000 N   0  0
    9.1680   -3.3500    0.0000 N   0  0
   10.4550   -1.0040    0.0000 N   0  0
    3.7320    1.9260    0.0000 N   0  0
    9.2280    2.6500    0.0000 N   0  0
    9.1680    1.3080    0.0000 N   0  0
    7.1960    1.9260    0.0000 C   0  0  1  0  0  0
    7.1030    0.4320    0.0000 C   0  0
    5.6230    0.2020    0.0000 C   0  0
    5.0820    1.5990    0.0000 C   0  0
    5.4640    1.9260    0.0000 C   0  0
    7.1960    0.9260    0.0000 C   0  0
    4.5980    2.4260    0.0000 C   0  0  2  0  0  0
    9.8620   -2.6310    0.0000 C   0  0  1  0  0  0
   10.7610   -3.0700    0.0000 C   0  0
   10.6220   -4.0600    0.0000 C   0  0
    4.4240    1.4420    0.0000 C   0  0
    9.6370   -4.2340    0.0000 C   0  0
    6.1070   -0.4710    0.0000 C   0  0
   10.2810   -0.0190    0.0000 C   0  0  2  0  0  0
    9.6880   -1.6460    0.0000 C   0  0
    8.3620    3.1500    0.0000 C   0  0  2  0  0  0
    3.4850    1.1000    0.0000 C   0  0
    9.0690    3.8570    0.0000 C   0  0  2  0  0  0
   11.0470    0.6240    0.0000 C   0  0
    8.2280    1.6500    0.0000 C   0  0  2  0  0  0
    8.1030    4.1160    0.0000 C   0  0  2  0  0  0
    7.5210    0.9430    0.0000 C   0  0  2  0  0  0
    5.1100   -0.3840    0.0000 C   0  0
   11.9870    0.2820    0.0000 C   0  0
    9.3410    0.3230    0.0000 C   0  0
    6.8140   -1.1780    0.0000 C   0  0
    5.8480    0.4950    0.0000 C   0  0
    8.1770   -3.2110    0.0000 C   0  0
    9.2280    1.6500    0.0000 C   0  0
   10.0350    3.5980    0.0000 C   0  0
    2.8660    2.4260    0.0000 C   0  0
    3.3110    0.1150    0.0000 C   0  0
    2.7190    1.7420    0.0000 C   0  0
   11.3940   -1.3460    0.0000 C   0  0
    7.1370    4.3750    0.0000 C   0  0
    2.8660    3.4260    0.0000 C   0  0  1  0  0  0
    8.8100    4.8230    0.0000 C   0  0
    4.5370   -1.2030    0.0000 C   0  0
    4.5980    3.4260    0.0000 C   0  0  2  0  0  0
    7.7800    1.9090    0.0000 C   0  0
   12.7530    0.9250    0.0000 C   0  0
   12.1600   -0.7030    0.0000 C   0  0
    3.7320    3.9260    0.0000 C   0  0
   10.7420    4.3050    0.0000 C   0  0
    4.5980    4.4260    0.0000 C   0  0
    6.4300    3.6680    0.0000 C   0  0
    7.5620   -3.9990    0.0000 C   0  0
    2.8660    4.4260    0.0000 C   0  0
    4.9590   -2.1100    0.0000 C   0  0
    3.5410   -1.1160    0.0000 C   0  0
    5.4640    4.9260    0.0000 C   0  0
    3.7320    4.9270    0.0000 C   0  0
    6.5710   -3.8600    0.0000 C   0  0
    4.3860   -2.9290    0.0000 C   0  0
    2.9670   -1.9350    0.0000 C   0  0
    3.3900   -2.8420    0.0000 C   0  0
    3.2390   -4.5670    0.0000 C   0  0
  1 27  2  0
  2 28  2  0
 44  3  1  1
  3 49  1  0
  4 37  2  0
  5 43  1  0
 61  6  1  6
  6 68  1  0
  7 47  2  0
  8 49  2  0
  9 50  2  0
 10 51  2  0
 11 53  2  0
 12 65  2  0
 13 68  2  0
 14 69  2  0
 15 78  1  0
 15 79  1  0
 16 23  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
 17 35  1  0
 17 48  1  0
 18 30  1  0
 18 34  1  0
 18 50  1  0
 19 36  1  0
 19 37  1  0
 19 56  1  0
 29 20  1  6
 20 53  1  0
 38 21  1  1
 21 51  1  0
 22 42  1  0
 22 47  1  0
 23 24  1  0
 23 28  1  6
 24 25  1  0
 25 26  1  0
 27 29  1  0
 29 33  1  0
 30 31  1  0
 30 37  1  6
 31 32  1  0
 32 34  1  0
 33 39  1  0
 35 45  1  0
 35 49  1  0
 36 41  1  1
 36 47  1  0
 38 40  1  0
 38 43  1  0
 39 54  1  0
 39 55  1  0
 40 52  1  0
 40 59  1  1
 41 46  1  0
 42 44  1  0
 42 51  1  6
 43 57  1  1
 44 62  1  0
 45 60  1  0
 46 63  1  0
 46 64  1  0
 50 69  1  0
 52 66  1  0
 53 58  1  0
 57 68  1  0
 58 65  1  0
 58 70  1  6
 60 71  2  0
 60 72  1  0
 61 65  1  0
 61 67  1  0
 67 73  1  0
 67 74  1  0
 69 75  1  0
 71 76  1  0
 72 77  2  0
 76 78  2  0
 77 78  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB04977

> <Synonyms>
Aplidine

> <Origin>
Drug

> <PreferredName>
Aplidine

> <Canonical_Smiles>
CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(=O)C)[C@H](C)OC(=O)C(Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C

> <MMDid>
38673

> <Molecular_Formula>
C57H87N7O15

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.626018

$$$$

  SciTegic01210911002D

 52 51  0  0  1  0            999 V2000
    7.3910    5.6700    0.0000 P   0  0
   12.1380    3.5560    0.0000 P   0  0
    8.9730    4.9650    0.0000 P   0  0
   10.5560    4.2610    0.0000 P   0  0
   11.1490   19.7220    0.0000 Na  0  3
   11.1490   17.2220    0.0000 Na  0  3
   11.1490   14.7220    0.0000 Na  0  3
    0.0000    9.8610    0.0000 Na  0  3
    5.5300    8.1340    0.0000 O   0  0
   15.3840    2.2130    0.0000 O   0  0
    3.6330    6.3740    0.0000 O   0  0
    2.9610    8.4430    0.0000 O   0  0
   14.8080    4.7360    0.0000 O   0  0
    6.8030    6.4790    0.0000 O   0  0
   13.1320    3.6610    0.0000 O   0  0
    2.9890    9.7220    0.0000 O   0  0
    7.9790    4.8610    0.0000 O   0  0
   18.0290    3.6200    0.0000 O   0  0
   11.1430    3.4520    0.0000 O   0  0
    8.2000    6.2580    0.0000 O   0  0
    6.5820    5.0820    0.0000 O   0  0
   12.2420    2.5620    0.0000 O   0  0
    4.7210   12.7220    0.0000 O   0  0
   12.0330    4.5510    0.0000 O   0  0
    9.9680    5.0700    0.0000 O   0  0
    9.0780    3.9710    0.0000 O   0  0
   11.3640    4.8490    0.0000 O   0  0
    8.8690    5.9600    0.0000 O   0  0
    9.7460    3.6730    0.0000 O   0  0
    4.7210    9.7220    0.0000 N   0  0
   17.1630    2.1200    0.0000 N   0  0
    3.8550   11.2220    0.0000 N   0  0
   18.8950    2.1200    0.0000 N   0  0
   19.7610    0.6200    0.0000 N   0  0
    4.2210    7.1830    0.0000 C   0  0  1  0  0  0
    3.9120    8.1340    0.0000 C   0  0  2  0  0  0
    5.2210    7.1830    0.0000 C   0  0  1  0  0  0
    4.7210    8.7220    0.0000 C   0  0  1  0  0  0
   15.2150    3.8220    0.0000 C   0  0  2  0  0  0
   14.7150    2.9560    0.0000 C   0  0
   16.1930    3.6140    0.0000 C   0  0
   16.2970    2.6200    0.0000 C   0  0  1  0  0  0
    5.8090    6.3740    0.0000 C   0  0
   13.7200    2.8520    0.0000 C   0  0
    3.8550   10.2220    0.0000 C   0  0
    5.5870   10.2220    0.0000 C   0  0
   17.1630    1.1200    0.0000 C   0  0
   18.0290    2.6200    0.0000 C   0  0
    5.5870   11.2220    0.0000 C   0  0
    4.7210   11.7220    0.0000 C   0  0
   18.0290    0.6200    0.0000 C   0  0
   18.8950    1.1200    0.0000 C   0  0
  1 14  1  0
  1 17  1  0
  1 20  1  0
  1 21  2  0
  2 15  1  0
  2 19  1  0
  2 22  1  0
  2 24  2  0
  3 17  1  0
  3 25  1  0
  3 26  1  0
  3 28  2  0
  4 19  1  0
  4 25  1  0
  4 27  1  0
  4 29  2  0
  9 37  1  0
  9 38  1  0
 10 40  1  0
 10 42  1  0
 35 11  1  1
 36 12  1  1
 39 13  1  1
 14 43  1  0
 15 44  1  0
 16 45  2  0
 18 48  2  0
 23 50  2  0
 38 30  1  6
 30 45  1  0
 30 46  1  0
 42 31  1  6
 31 47  1  0
 31 48  1  0
 32 45  1  0
 32 50  1  0
 33 48  1  0
 33 52  2  0
 34 52  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 43  1  6
 39 40  1  0
 39 41  1  0
 40 44  1  0
 41 42  1  0
 46 49  2  0
 47 51  2  0
 49 50  1  0
 51 52  1  0
M  CHG  4   5   1   6   1   7   1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB04983

> <Synonyms>
Denufosol

> <Origin>
Drug

> <PreferredName>
Denufosol

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)O2

> <MMDid>
38674

> <Molecular_Formula>
C18H27N5Na4O21P4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
4

> <accurate_mass>
864.976184

$$$$

  SciTegic01210911002D

  8  9  0  0  1  0            999 V2000
    2.6060    1.9900    0.0000 O   0  0
    3.8660    0.7300    0.0000 N   0  0
    2.3280    0.2300    0.0000 N   0  0
    2.6060   -1.5300    0.0000 N   0  0
    3.8660   -0.2700    0.0000 C   0  0
    4.7330    0.2300    0.0000 C   0  0
    2.9160   -0.5790    0.0000 C   0  0
    2.9160    1.0390    0.0000 C   0  0
  1  8  2  0
  2  5  1  0
  2  6  1  0
  2  8  1  0
  3  7  2  0
  3  8  1  0
  4  7  1  0
  5  6  1  0
  5  7  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05003

> <Synonyms>
Imexon

> <Origin>
Drug

> <PreferredName>
Imexon

> <Canonical_Smiles>
NC1=NC(=O)N2CC12

> <MMDid>
38675

> <Molecular_Formula>
C4H5N3O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.043262

$$$$

  SciTegic01210911002D

 35 38  0  0  1  0            999 V2000
   12.1970    0.3400    0.0000 O   0  0
   14.5430   -0.7520    0.0000 O   0  0
   14.5460    1.4240    0.0000 O   0  0
    2.8660   -1.7250    0.0000 O   0  0
    3.7320   -3.2250    0.0000 O   0  0
   11.5010    2.3090    0.0000 O   0  0
   12.4720   -1.4200    0.0000 N   0  0
   13.1490    2.8420    0.0000 N   0  0
   12.4720   -3.0300    0.0000 N   0  0
   10.6600   -1.2250    0.0000 N   0  0
    9.7940   -2.7250    0.0000 N   0  0
   10.6600   -4.2250    0.0000 N   0  0
    6.3300   -0.7250    0.0000 C   0  0
    4.5980   -1.7250    0.0000 C   0  0
    5.4640   -0.2250    0.0000 C   0  0
    6.3300   -1.7250    0.0000 C   0  0
    4.5980   -0.7250    0.0000 C   0  0
    5.4640   -2.2250    0.0000 C   0  0
   13.7350   -0.1630    0.0000 C   0  0
   12.7830   -0.4700    0.0000 C   0  0  1  0  0  0
   13.7360    0.8370    0.0000 C   0  0
    7.1960   -0.2250    0.0000 C   0  0
   12.7860    1.1480    0.0000 C   0  0  1  0  0  0
    3.7320   -2.2250    0.0000 C   0  0
   12.4790    2.1000    0.0000 C   0  0
   11.5260   -1.7250    0.0000 C   0  0
    8.0620   -0.7250    0.0000 C   0  0
   13.0560   -2.2250    0.0000 C   0  0
   11.5260   -2.7250    0.0000 C   0  0
    9.7940   -1.7250    0.0000 C   0  0
    8.9280   -1.2250    0.0000 C   0  0
   10.6600   -3.2250    0.0000 C   0  0
   12.8420    3.7930    0.0000 C   0  0
    2.0000   -2.2250    0.0000 C   0  0
   13.5120    4.5350    0.0000 C   0  0
  1 20  1  0
  1 23  1  0
  2 19  1  0
  3 21  1  0
  4 24  1  0
  4 34  1  0
  5 24  2  0
  6 25  2  0
 20  7  1  6
  7 26  1  0
  7 28  1  0
  8 25  1  0
  8 33  1  0
  9 28  2  0
  9 29  1  0
 10 26  1  0
 10 30  2  0
 11 30  1  0
 11 32  2  0
 12 32  1  0
 13 15  1  0
 13 16  1  0
 13 22  1  0
 14 17  1  0
 14 18  1  0
 14 24  1  0
 15 17  1  0
 16 18  1  0
 19 20  1  0
 19 21  1  0
 21 23  1  0
 22 27  1  0
 23 25  1  6
 26 29  2  0
 27 31  3  0
 29 32  1  0
 30 31  1  0
 33 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05009

> <Synonyms>
BMS068645

> <Origin>
Drug

> <PreferredName>
BMS068645

> <Canonical_Smiles>
CCNC(=O)[C@H]1O[C@H](C(O)C1O)n2cnc3c(N)nc(nc23)C#CCC4CCC(CC4)C(=O)OC

> <MMDid>
38676

> <Molecular_Formula>
C23H30N6O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.222684

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
    7.6970    0.0370    0.0000 O   0  0
    5.0110   -1.1850    0.0000 O   0  0
    8.5460   -0.9240    0.0000 O   0  0
    7.6970    1.0370    0.0000 O   0  0
    6.8310    2.5370    0.0000 O   0  0
    8.9030   -2.6190    0.0000 O   0  0
    3.3660    0.5370    0.0000 C   0  0  1  0  0  0
    3.3660   -0.4630    0.0000 C   0  0  2  0  0  0
    2.5000    0.0370    0.0000 C   0  0
    4.2330    1.0370    0.0000 C   0  0  1  0  0  0
    4.2330   -0.9630    0.0000 C   0  0
    5.9650   -0.9630    0.0000 C   0  0  2  0  0  0
    5.0990   -0.4630    0.0000 C   0  0  2  0  0  0
    6.8310   -0.4630    0.0000 C   0  0  1  0  0  0
    4.8220   -0.2030    0.0000 C   0  0
    2.0000    0.9030    0.0000 C   0  0
    2.0000   -0.8290    0.0000 C   0  0
    5.0990    0.5370    0.0000 C   0  0
    6.1740   -1.9350    0.0000 C   0  0
    6.8310    0.5370    0.0000 C   0  0  1  0  0  0
    7.5680   -1.1300    0.0000 C   0  0  2  0  0  0
    5.9650    0.0370    0.0000 C   0  0
    5.9650    1.0370    0.0000 C   0  0
    7.1620   -2.0380    0.0000 C   0  0
    5.9650    2.0370    0.0000 C   0  0
    7.6620   -2.9040    0.0000 C   0  0
    9.2140   -1.6680    0.0000 C   0  0
   10.1920   -1.4620    0.0000 C   0  0
   10.5030   -0.5110    0.0000 C   0  0
   10.8600   -2.2060    0.0000 C   0  0
   10.5500   -3.1570    0.0000 C   0  0
 14  1  1  1
  2 15  2  0
 21  3  1  1
  3 27  1  0
 20  4  1  1
  5 25  1  0
  6 27  2  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
  8  9  1  0
  8 11  1  1
  9 16  1  0
  9 17  1  0
 10 15  1  0
 10 18  1  6
 11 13  1  0
 12 13  1  1
 12 14  1  0
 12 15  1  0
 12 19  1  6
 13 22  1  1
 14 20  1  0
 14 21  1  0
 18 23  2  0
 19 24  2  0
 20 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05013

> <Synonyms>
PEP005

> <Origin>
Drug

> <PreferredName>
PEP005

> <Canonical_Smiles>
C\C=C(\C)/C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C

> <MMDid>
38677

> <Molecular_Formula>
C25H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.23554

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    7.0870    1.4500    0.0000 F   0  0
    4.0980    1.6590    0.0000 O   0  0
    2.8660   -3.8800    0.0000 O   0  0
    2.0000   -2.3800    0.0000 O   0  0
    5.4070    0.7080    0.0000 N   0  0
    3.7890    0.7080    0.0000 N   0  0
    4.5980   -0.8800    0.0000 C   0  0
    4.5980    0.1200    0.0000 C   0  0
    5.6860    2.4680    0.0000 C   0  0
    5.0980    1.6590    0.0000 C   0  0
    3.7320   -1.3800    0.0000 C   0  0
    3.7320   -2.3800    0.0000 C   0  0
    5.4640   -1.3800    0.0000 C   0  0
    4.5980   -2.8800    0.0000 C   0  0
    5.4640   -2.3800    0.0000 C   0  0
    6.6800    2.3630    0.0000 C   0  0
    5.2790    3.3810    0.0000 C   0  0
    7.2680    3.1720    0.0000 C   0  0
    5.8670    4.1900    0.0000 C   0  0
    6.8610    4.0860    0.0000 C   0  0
    2.8660   -2.8800    0.0000 C   0  0
  1 16  1  0
  2  6  1  0
  2 10  1  0
  3 21  1  0
  4 21  2  0
  5  8  1  0
  5 10  2  0
  6  8  2  0
  7  8  1  0
  7 11  2  0
  7 13  1  0
  9 10  1  0
  9 16  2  0
  9 17  1  0
 11 12  1  0
 12 14  2  0
 12 21  1  0
 13 15  2  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05016

> <Synonyms>
PTC124

> <Origin>
Drug

> <PreferredName>
PTC124

> <Canonical_Smiles>
OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F

> <MMDid>
38678

> <Molecular_Formula>
C15H9FN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.0597212

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    3.4560    0.5820    0.0000 O   0  0
    6.9200    0.5820    0.0000 O   0  0
    5.1880    0.5820    0.0000 N   0  0
    6.0540    3.0820    0.0000 N   0  0
    2.5360   -2.9630    0.0000 N   0  0
    5.1880   -1.4180    0.0000 C   0  0
    5.1880    1.5820    0.0000 C   0  0
    4.3220   -0.9180    0.0000 C   0  0
    6.0540   -0.9180    0.0000 C   0  0
    4.3220    0.0820    0.0000 C   0  0
    5.2040   -2.4590    0.0000 C   0  0
    6.0540    0.0820    0.0000 C   0  0
    6.0540    2.0820    0.0000 C   0  0
    3.4120   -1.4240    0.0000 C   0  0
    6.9640   -1.4240    0.0000 C   0  0
    4.3060   -2.9870    0.0000 C   0  0
    3.4040   -2.4660    0.0000 C   0  0
    6.0700   -2.9870    0.0000 C   0  0
    6.9720   -2.4660    0.0000 C   0  0
    5.1880    3.5820    0.0000 C   0  0
    6.9200    3.5820    0.0000 C   0  0
  1 10  2  0
  2 12  2  0
  3  7  1  0
  3 10  1  0
  3 12  1  0
  4 13  1  0
  4 20  1  0
  4 21  1  0
  5 17  1  0
  6  8  1  0
  6  9  2  0
  6 11  1  0
  7 13  1  0
  8 10  1  0
  8 14  2  0
  9 12  1  0
  9 15  1  0
 11 16  1  0
 11 18  2  0
 14 17  1  0
 15 19  2  0
 16 17  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05022

> <Synonyms>
Amonafide

> <Origin>
Drug

> <PreferredName>
Amonafide

> <Canonical_Smiles>
CN(C)CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23

> <MMDid>
38679

> <Molecular_Formula>
C16H17N3O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.132077

$$$$

  SciTegic01210911002D

 21 22  0  0  1  0            999 V2000
    5.4640   -2.0000    0.0000 Cl  0  0
    3.7320    1.0000    0.0000 O   0  0
    5.4640    0.0000    0.0000 O   0  0
    8.0620   -4.5000    0.0000 O   0  5
    3.7320    3.0000    0.0000 N   0  0
    6.3300   -0.5000    0.0000 N   0  0
    8.0620   -3.5000    0.0000 N   0  3
    3.7320    4.0000    0.0000 C   0  0
    2.8660    2.5000    0.0000 C   0  0
    2.8660    4.5000    0.0000 C   0  0
    2.0000    3.0000    0.0000 C   0  0
    2.0000    4.0000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    4.5980    1.5000    0.0000 C   0  0  2  0  0  0
    5.4640    1.0000    0.0000 C   0  0
    6.3300   -1.5000    0.0000 C   0  0
    7.1960   -2.0000    0.0000 C   0  0
    7.1960   -3.0000    0.0000 C   0  0
    8.0620   -1.5000    0.0000 C   0  0
    8.9280   -2.0000    0.0000 C   0  0
    8.9280   -3.0000    0.0000 C   0  0
  1 16  1  0
 14  2  1  6
  3  6  1  0
  3 15  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  5 13  1  0
  6 16  2  3
  7 18  2  0
  7 21  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
M  CHG  2   4  -1   7   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05025

> <Synonyms>
Arimoclomol

> <Origin>
Drug

> <PreferredName>
Arimoclomol

> <Canonical_Smiles>
O[C@@H](CON=C(Cl)c1ccc[n+]([O-])c1)CN2CCCCC2

> <MMDid>
38680

> <Molecular_Formula>
C14H20ClN3O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.11931971

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    8.0610    4.3570    0.0000 Cl  0  0
    4.5970    4.3970    0.0000 Cl  0  0
    8.0380    2.3580    0.0000 S   0  0
    8.5480    3.2180    0.0000 O   0  0
    7.5280    1.4970    0.0000 O   0  0
    7.2930    0.5110    0.0000 O   0  0
    5.4800    5.8870    0.0000 O   0  0
    5.6300   -4.4120    0.0000 O   0  0
    8.8980    1.8480    0.0000 N   0  0
    8.4370   -0.7890    0.0000 N   0  0
    7.3280   -4.0710    0.0000 N   0  0
    3.7320    6.9220    0.0000 N   0  0
    6.6130   -9.3140    0.0000 N   0  0
    8.3110   -8.9740    0.0000 N   0  0
    8.9910    0.8520    0.0000 C   0  0
    9.9670    0.6330    0.0000 C   0  0
   10.4770    1.4930    0.0000 C   0  0
    9.8160    2.2440    0.0000 C   0  0
    8.2400    0.1910    0.0000 C   0  0
    7.1780    2.8680    0.0000 C   0  0
    7.6860   -1.4500    0.0000 C   0  0
    7.1890    3.8670    0.0000 C   0  0
    6.3060    2.3780    0.0000 C   0  0
    7.8830   -2.4300    0.0000 C   0  0
    6.3290    4.3770    0.0000 C   0  0
    5.4460    2.8880    0.0000 C   0  0
    5.4570    3.8870    0.0000 C   0  0
    7.1320   -3.0910    0.0000 C   0  0
    6.3410    5.3770    0.0000 C   0  0
    5.4920    6.8870    0.0000 C   0  0
    6.5780   -4.7320    0.0000 C   0  0
    4.5980    7.4220    0.0000 C   0  0
    4.5980    8.4220    0.0000 C   0  0
    6.3980    7.4010    0.0000 C   0  0
    6.7740   -5.7120    0.0000 C   0  0
    3.7320    8.9220    0.0000 C   0  0
    5.4920    8.9570    0.0000 C   0  0
    6.3980    8.4430    0.0000 C   0  0
    2.8660    7.4220    0.0000 C   0  0
    2.8660    8.4220    0.0000 C   0  0
    3.7320    9.9220    0.0000 C   0  0
    7.7220   -6.0320    0.0000 C   0  0
    6.0230   -6.3720    0.0000 C   0  0
    2.0000    6.9220    0.0000 C   0  0
    7.9180   -7.0120    0.0000 C   0  0
    6.2200   -7.3530    0.0000 C   0  0
    7.1670   -7.6730    0.0000 C   0  0
    7.3640   -8.6540    0.0000 C   0  0
  1 22  1  0
  2 27  1  0
  3  4  2  0
  3  5  2  0
  3  9  1  0
  3 20  1  0
  6 19  2  0
  7 29  1  0
  7 30  1  0
  8 31  2  0
  9 15  1  0
  9 18  1  0
 10 19  1  0
 10 21  1  0
 11 28  1  0
 11 31  1  0
 12 32  1  0
 12 39  2  0
 13 48  1  0
 14 48  2  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 20 22  2  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  2  0
 24 28  1  0
 25 27  2  0
 25 29  1  0
 26 27  1  0
 30 32  2  0
 30 34  1  0
 31 35  1  0
 32 33  1  0
 33 36  1  0
 33 37  2  0
 34 38  2  0
 35 42  2  0
 35 43  1  0
 36 40  2  0
 36 41  1  0
 37 38  1  0
 39 40  1  0
 39 44  1  0
 42 45  1  0
 43 46  2  0
 45 47  2  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05038

> <Synonyms>
Anatibant

> <Origin>
Drug

> <PreferredName>
Anatibant

> <Canonical_Smiles>
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)c5ccc(cc5)C(=N)N)c2n1

> <MMDid>
38681

> <Molecular_Formula>
C34H36Cl2N6O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
710.18449542

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
    9.1730   -0.2430    0.0000 O   0  0
    8.3070   -4.7430    0.0000 O   0  0
   11.8370   -3.7670    0.0000 O   0  0
    7.4410    0.7570    0.0000 N   0  0
   10.0670   -3.7780    0.0000 N   0  0
    6.5750    1.2570    0.0000 C   0  0
    5.6670    0.8520    0.0000 C   0  0
    6.4720    2.2460    0.0000 C   0  0
    5.0000    1.5890    0.0000 C   0  0
    5.5000    2.4550    0.0000 C   0  0
    4.0000    1.5890    0.0000 C   0  0
    5.0000    3.3210    0.0000 C   0  0
    7.4410   -0.2430    0.0000 C   0  0
    3.5000    2.4550    0.0000 C   0  0
    4.0000    3.3210    0.0000 C   0  0
    8.3070   -0.7430    0.0000 C   0  0
    2.5000    2.4550    0.0000 C   0  0
    3.5000    4.1870    0.0000 C   0  0
    8.3070   -1.7430    0.0000 C   0  0
    9.1730   -2.2430    0.0000 C   0  0
    2.0000    1.5890    0.0000 C   0  0
    4.0000    5.0530    0.0000 C   0  0
    7.4410   -2.2430    0.0000 C   0  0
    9.1730   -3.2430    0.0000 C   0  0
    7.4410   -3.2430    0.0000 C   0  0
   10.0670   -1.7080    0.0000 C   0  0
    8.3070   -3.7430    0.0000 C   0  0
   10.9730   -2.2220    0.0000 C   0  0
   10.9730   -3.2640    0.0000 C   0  0
  1 16  1  0
  2 27  1  0
  3 29  2  0
  4  6  1  0
  4 13  1  0
  5 24  1  0
  5 29  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 14  2  0
 12 15  2  0
 13 16  1  0
 14 15  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 21  1  0
 18 22  1  0
 19 20  2  0
 19 23  1  0
 20 24  1  0
 20 26  1  0
 23 25  2  0
 24 27  2  0
 25 27  1  0
 26 28  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05039

> <Synonyms>
Indacaterol

> <Origin>
Drug

> <PreferredName>
Indacaterol

> <Canonical_Smiles>
CCc1cc2CC(Cc2cc1CC)NCC(O)c3ccc(O)c4NC(=O)C=Cc34

> <MMDid>
38682

> <Molecular_Formula>
C24H28N2O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.209993

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    3.2600   -3.6740    0.0000 S   0  0
    5.4920    0.8640    0.0000 S   0  0
    2.0000   -2.4140    0.0000 O   0  0
    5.4920   -1.1360    0.0000 O   0  0
    6.3580    3.3640    0.0000 O   0  0
    7.2240    1.8640    0.0000 O   0  0
    3.7600   -1.1360    0.0000 N   0  0
    3.7600   -2.1360    0.0000 C   0  0
    4.5690   -2.7230    0.0000 C   0  0
    4.2600   -3.6740    0.0000 C   0  0
    2.9510   -2.7230    0.0000 C   0  0
    4.6260   -0.6360    0.0000 C   0  0
    4.6260    0.3640    0.0000 C   0  0
    5.4920    1.8640    0.0000 C   0  0
    6.3580    2.3640    0.0000 C   0  0
  1 10  1  0
  1 11  1  0
  2 13  1  0
  2 14  1  0
  3 11  2  0
  4 12  2  0
  5 15  1  0
  6 15  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 12 13  1  0
 14 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05057

> <Synonyms>
Erdosteine

> <Origin>
Drug

> <PreferredName>
Erdosteine

> <Canonical_Smiles>
OC(=O)CSCC(=O)NC1CCSC1=O

> <MMDid>
38683

> <Molecular_Formula>
C8H11NO4S2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.012951

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    3.7320    0.5000    0.0000 N   0  0
    4.5980    2.0000    0.0000 N   0  0
    5.4640    3.5000    0.0000 N   0  0
    6.3300    2.0000    0.0000 N   0  0
    2.8660   -6.0000    0.0000 N   0  0
    9.7940    6.0000    0.0000 N   0  0
    3.7320   -0.5000    0.0000 C   0  0
    2.8660   -1.0000    0.0000 C   0  0
    4.5980   -1.0000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    2.8660   -2.0000    0.0000 C   0  0
    4.5980   -2.0000    0.0000 C   0  0
    2.0000   -0.5000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    5.4640    2.5000    0.0000 C   0  0
    6.3300    4.0000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    7.1960    3.5000    0.0000 C   0  0
    6.3300    5.0000    0.0000 C   0  0
    2.8660   -4.0000    0.0000 C   0  0
    8.0620    4.0000    0.0000 C   0  0
    7.1960    5.5000    0.0000 C   0  0
    8.0620    5.0000    0.0000 C   0  0
    2.8660   -5.0000    0.0000 C   0  0
    8.9280    5.5000    0.0000 C   0  0
  1  7  1  0
  1 15  1  0
  2 15  2  0
  2 18  1  0
  3 18  1  0
  3 19  1  0
  4 18  2  0
  4 20  1  0
  5 27  3  0
  6 28  3  0
  7  8  1  0
  7  9  2  0
  8 11  2  0
  8 13  1  0
  9 12  1  0
  9 14  1  0
 10 11  1  0
 10 12  2  0
 10 16  1  0
 15 17  1  0
 16 23  2  0
 17 20  2  0
 19 21  2  0
 19 22  1  0
 21 24  1  0
 22 25  2  0
 23 27  1  0
 24 26  2  0
 25 26  1  0
 26 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05083

> <Synonyms>
TMC278

> <Origin>
Drug

> <PreferredName>
TMC278

> <Canonical_Smiles>
Cc1cc(\C=C\C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2

> <MMDid>
38684

> <Molecular_Formula>
C22H18N6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.159294

$$$$

  SciTegic01210911002D

 24 27  0  0  1  0            999 V2000
    2.3080   -1.8420    0.0000 O   0  0
    8.4220    2.7100    0.0000 O   0  0
    6.1010   -0.2900    0.0000 C   0  0
    6.9670   -0.7900    0.0000 C   0  0
    7.8330   -0.2900    0.0000 C   0  0
    5.1910   -0.7970    0.0000 C   0  0  2  0  0  0
    7.8330    0.7100    0.0000 C   0  0  2  0  0  0
    5.1830   -1.8380    0.0000 C   0  0  1  0  0  0
    6.1010    0.7100    0.0000 C   0  0
    6.9670    1.2100    0.0000 C   0  0
    6.9830   -1.8310    0.0000 C   0  0
    8.7790    1.0150    0.0000 C   0  0  2  0  0  0
    8.7790   -0.5950    0.0000 C   0  0
    6.0850   -2.3590    0.0000 C   0  0
    4.2640   -0.2330    0.0000 C   0  0
    9.3630    0.2100    0.0000 C   0  0
    4.2480   -2.3880    0.0000 C   0  0
    5.1990    0.2030    0.0000 C   0  0
    3.3080   -1.8460    0.0000 C   0  0  1  0  0  0
    7.8330    1.7100    0.0000 C   0  0
    3.3160   -0.7610    0.0000 C   0  0
    9.0900    1.9650    0.0000 C   0  0
    2.8050   -2.7100    0.0000 C   0  0
   10.0680    2.1720    0.0000 C   0  0
 19  1  1  6
  2 22  2  0
  3  4  1  0
  3  6  1  0
  3  9  1  0
  4  5  1  0
  4 11  1  0
  5  7  1  0
  5 13  1  0
  6  8  1  0
  6 15  1  6
  6 18  1  1
  7 10  1  6
  7 12  1  0
  7 20  1  1
  8 14  1  1
  8 17  1  0
  9 10  1  0
 11 14  1  0
 12 16  1  0
 12 22  1  1
 13 16  1  0
 15 21  1  0
 17 19  1  0
 19 21  1  0
 19 23  1  1
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05087

> <Synonyms>
Ganaxolone

> <Origin>
Drug

> <PreferredName>
Ganaxolone

> <Canonical_Smiles>
CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@](C)(O)CC[C@]4(C)C3CC[C@]12C

> <MMDid>
38685

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210911002D

  5  2  0  0  0  0            999 V2000
    2.5370    0.0000    0.0000 Mo  0  6
    2.5370    1.0000    0.0000 S   0  5
    2.5370   -1.0000    0.0000 S   0  5
    3.4030   -0.5000    0.0000 S   0  3
    3.4030    0.5000    0.0000 S   0  3
  1  4  1  0
  1  5  1  0
M  CHG  5   1  -2   2  -1   3  -1   4   1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05088

> <Synonyms>
Tetrathiomolybdate

> <Origin>
Drug

> <PreferredName>
Tetrathiomolybdate

> <Canonical_Smiles>
[SH-].[SH-].[SH2+][MoH2-2][SH2+]

> <MMDid>
38686

> <Molecular_Formula>
H8MoS4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
227.856596

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    6.2690   -3.8290    0.0000 Cl  0  0
    7.3560    2.5190    0.0000 S   0  0
    4.2290    0.5050    0.0000 F   0  0
    2.7430   -0.8330    0.0000 O   0  0
    6.3560    2.5190    0.0000 O   0  0
    8.3560    2.5190    0.0000 O   0  0
    7.3560   -1.4810    0.0000 N   0  0
    7.8560   -3.0200    0.0000 N   0  0
    7.3560    3.5190    0.0000 N   0  0
    6.5470   -2.0690    0.0000 C   0  0
    7.3560   -0.4810    0.0000 C   0  0
    5.5960   -1.7600    0.0000 C   0  0
    7.3560    1.5190    0.0000 C   0  0
    6.4900    0.0190    0.0000 C   0  0
    8.2220    0.0190    0.0000 C   0  0
    8.1650   -2.0690    0.0000 C   0  0
    6.8560   -3.0200    0.0000 C   0  0
    6.4900    1.0190    0.0000 C   0  0
    8.2220    1.0190    0.0000 C   0  0
    5.3880   -0.7820    0.0000 C   0  0
    4.8530   -2.4290    0.0000 C   0  0
    4.4370   -0.4730    0.0000 C   0  0
    3.9020   -2.1200    0.0000 C   0  0
    3.6940   -1.1420    0.0000 C   0  0
    2.0000   -1.5020    0.0000 C   0  0
  1 17  1  0
  2  5  2  0
  2  6  2  0
  2  9  1  0
  2 13  1  0
  3 22  1  0
  4 24  1  0
  4 25  1  0
  7 10  1  0
  7 11  1  0
  7 16  1  0
  8 16  2  0
  8 17  1  0
 10 12  1  0
 10 17  2  0
 11 14  2  0
 11 15  1  0
 12 20  2  0
 12 21  1  0
 13 18  2  0
 13 19  1  0
 14 18  1  0
 15 19  2  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05095

> <Synonyms>
Cimicoxib

> <Origin>
Drug

> <PreferredName>
Cimicoxib

> <Canonical_Smiles>
COc1ccc(cc1F)c2c(Cl)ncn2c3ccc(cc3)S(=O)(=O)N

> <MMDid>
38687

> <Molecular_Formula>
C16H13ClFN3O3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.03501891

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
    4.5980    0.4400    0.0000 S   0  0
    2.8660    1.4400    0.0000 S   0  0
    4.5980    3.4400    0.0000 O   0  0
    5.5980    0.4400    0.0000 O   0  0
    3.5980    0.4400    0.0000 O   0  0
    2.0000    4.9400    0.0000 O   0  0
    4.5980   -3.5600    0.0000 O   0  0
    4.5980    1.4400    0.0000 N   0  0
    2.8660    4.4400    0.0000 N   0  0
    7.1960   -5.0600    0.0000 N   0  0
    5.4640    1.9400    0.0000 C   0  0
    5.4640    2.9400    0.0000 C   0  0
    3.7320    2.9400    0.0000 C   0  0
    3.7320    1.9400    0.0000 C   0  0
    6.3300    1.4400    0.0000 C   0  0
    6.3300    3.4400    0.0000 C   0  0
    2.8660    3.4400    0.0000 C   0  0
    4.5980   -0.5600    0.0000 C   0  0
    3.7320   -1.0600    0.0000 C   0  0
    5.4640   -1.0600    0.0000 C   0  0
    3.7320   -2.0600    0.0000 C   0  0
    5.4640   -2.0600    0.0000 C   0  0
    4.5980   -2.5600    0.0000 C   0  0
    5.4640   -4.0600    0.0000 C   0  0
    6.3300   -3.5600    0.0000 C   0  0
    5.4640   -5.0600    0.0000 C   0  0
    7.1960   -4.0600    0.0000 C   0  0
    6.3300   -5.5600    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  8  1  0
  1 18  1  0
  2 14  2  0
  3 12  1  0
  3 13  1  0
  6  9  1  0
  7 23  1  0
  7 24  1  0
  8 11  1  0
  8 14  1  0
  9 17  1  0
 10 27  2  0
 10 28  1  0
 11 12  1  0
 11 15  1  0
 12 16  1  0
 13 14  1  0
 13 17  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05100

> <Synonyms>
AG3340

> <Origin>
Drug

> <PreferredName>
AG3340

> <Canonical_Smiles>
CC1OC(CNO)C(=S)N(C1C)S(=O)(=O)c2ccc(Oc3ccncc3)cc2

> <MMDid>
38688

> <Molecular_Formula>
C18H21N3O5S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.092264

$$$$

  SciTegic01210911002D

 43 45  0  0  1  0            999 V2000
    5.4640   -5.2700    0.0000 F   0  0
    8.0900    3.5090    0.0000 O   0  0
    7.1960    0.7300    0.0000 O   0  0
    8.0620    0.2300    0.0000 O   0  0
    2.8660    3.2300    0.0000 O   0  0
   10.6600   -2.2700    0.0000 O   0  0
    2.0000    1.7300    0.0000 O   0  0
   13.1090   -0.4340    0.0000 O   0  0
    6.8300    4.7690    0.0000 N   0  0
    5.4640    0.7300    0.0000 N   0  0
    9.7940   -0.7700    0.0000 N   0  0
   12.4400   -1.1770    0.0000 N   0  0
    6.3300    3.2300    0.0000 C   0  0  2  0  0  0
    6.3300    2.2300    0.0000 C   0  0
    5.5210    3.8180    0.0000 C   0  0
    5.4640    1.7300    0.0000 C   0  0  1  0  0  0
    5.8300    4.7690    0.0000 C   0  0
    7.1390    3.8180    0.0000 C   0  0
    6.3300   -0.7700    0.0000 C   0  0  2  0  0  0
    7.1960   -1.2700    0.0000 C   0  0
    6.3300    0.2300    0.0000 C   0  0
    8.9280   -1.2700    0.0000 C   0  0  1  0  0  0
    5.4640   -1.2700    0.0000 C   0  0
    8.9280   -2.2700    0.0000 C   0  0
    8.0620   -0.7700    0.0000 C   0  0
    4.5980    2.2300    0.0000 C   0  0
    5.4640   -2.2700    0.0000 C   0  0
    8.0620   -2.7700    0.0000 C   0  0
    9.7940   -2.7700    0.0000 C   0  0
    3.7320    1.7300    0.0000 C   0  0
    6.3300   -2.7700    0.0000 C   0  0
    4.5980   -2.7700    0.0000 C   0  0
   10.6600   -1.2700    0.0000 C   0  0
    2.8660    2.2300    0.0000 C   0  0
    6.3300   -3.7700    0.0000 C   0  0
    4.5980   -3.7700    0.0000 C   0  0
   11.5260   -0.7700    0.0000 C   0  0
    5.4640   -4.2700    0.0000 C   0  0
   11.6310    0.2240    0.0000 C   0  0
   12.6090    0.4320    0.0000 C   0  0
    2.0000    3.7300    0.0000 C   0  0
   13.0160    1.3460    0.0000 C   0  0
    2.0000    4.7300    0.0000 C   0  0
  1 38  1  0
  2 18  2  0
  3 21  2  0
  4 25  2  0
  5 34  1  0
  5 41  1  0
  6 33  2  0
  7 34  2  0
  8 12  1  0
  8 40  1  0
  9 17  1  0
  9 18  1  0
 10 16  1  0
 10 21  1  0
 22 11  1  1
 11 33  1  0
 12 37  2  0
 13 14  1  6
 13 15  1  0
 13 18  1  0
 14 16  1  0
 15 17  1  0
 16 26  1  6
 19 20  1  0
 19 21  1  0
 19 23  1  1
 20 25  1  0
 22 24  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 24 29  1  0
 26 30  2  0
 27 31  2  0
 27 32  1  0
 30 34  1  0
 31 35  1  0
 32 36  2  0
 33 37  1  0
 35 38  2  0
 36 38  1  0
 37 39  1  0
 39 40  2  0
 40 42  1  0
 41 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05102

> <Synonyms>
AG7088

> <Origin>
Drug

> <PreferredName>
AG7088

> <Canonical_Smiles>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3

> <MMDid>
38689

> <Molecular_Formula>
C31H39FN4O7

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
7

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
598.2802792

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
    2.6170    3.1160    0.0000 O   0  0
    5.8380   -1.0000    0.0000 O   0  0
    4.1060    1.0000    0.0000 N   0  0
    6.7040    0.5000    0.0000 N   0  0
    4.0020    1.9940    0.0000 C   0  0
    3.1920    0.5930    0.0000 C   0  0
    3.0230    2.2020    0.0000 C   0  0  2  0  0  0
    2.5230    1.3360    0.0000 C   0  0
    4.9720    0.5000    0.0000 C   0  0
    5.8380    1.0000    0.0000 C   0  0  2  0  0  0
    5.8380    2.0000    0.0000 C   0  0
    6.7040   -0.5000    0.0000 C   0  0
    7.5700   -1.0000    0.0000 C   0  0
    7.5700    1.0000    0.0000 C   0  0
    4.9720    2.5000    0.0000 C   0  0
    6.7040    2.5000    0.0000 C   0  0
    7.5700   -2.0000    0.0000 C   0  0
    8.4360   -0.5000    0.0000 C   0  0
    4.9720    3.5000    0.0000 C   0  0
    6.7040    3.5000    0.0000 C   0  0
    5.8380    4.0000    0.0000 C   0  0
    8.4360   -2.5000    0.0000 C   0  0
    8.4360    0.5000    0.0000 C   0  0
    6.7040   -2.5000    0.0000 C   0  0
    9.3020   -1.0000    0.0000 C   0  0
    8.4360   -3.5000    0.0000 C   0  0
    9.3020    1.0000    0.0000 C   0  0
    6.7040   -3.5000    0.0000 C   0  0
   10.1680   -0.5000    0.0000 C   0  0
    7.5700   -4.0000    0.0000 C   0  0
   10.1680    0.5000    0.0000 C   0  0
  7  1  1  6
  2 12  2  0
  3  5  1  0
  3  6  1  0
  3  9  1  0
 10  4  1  6
  4 12  1  0
  4 14  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11 15  2  0
 11 16  1  0
 12 13  1  0
 13 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  2  0
 17 22  2  0
 17 24  1  0
 18 23  2  0
 18 25  1  0
 19 21  2  0
 20 21  1  0
 22 26  1  0
 23 27  1  0
 24 28  2  0
 25 29  2  0
 26 30  2  0
 27 31  2  0
 28 30  1  0
 29 31  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05104

> <Synonyms>
Asimadoline

> <Origin>
Drug

> <PreferredName>
Asimadoline

> <Canonical_Smiles>
CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4

> <MMDid>
38690

> <Molecular_Formula>
C27H30N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.230728

$$$$

  SciTegic01210911002D

 22 25  0  0  1  0            999 V2000
   10.4590    0.4220    0.0000 Br  0  0
    2.5360   -2.1310    0.0000 O   0  0
    9.1860    2.1770    0.0000 O   0  0
    6.1970   -0.0780    0.0000 C   0  0  2  0  0  0
    5.2870   -0.5850    0.0000 C   0  0  2  0  0  0
    7.0630   -0.5780    0.0000 C   0  0  2  0  0  0
    7.9290   -0.0780    0.0000 C   0  0  1  0  0  0
    5.2790   -1.6270    0.0000 C   0  0  1  0  0  0
    7.9290    0.9220    0.0000 C   0  0  2  0  0  0
    6.1970    0.9220    0.0000 C   0  0
    7.0790   -1.6200    0.0000 C   0  0
    7.0630    1.4220    0.0000 C   0  0
    6.1810   -2.1480    0.0000 C   0  0
    4.3600   -0.0210    0.0000 C   0  0
    8.8750   -0.3830    0.0000 C   0  0
    4.3430   -2.1770    0.0000 C   0  0
    5.2940    0.4150    0.0000 C   0  0
    8.8750    1.2260    0.0000 C   0  0
    9.4590    0.4220    0.0000 C   0  0  2  0  0  0
    3.4120   -0.5490    0.0000 C   0  0
    3.4040   -1.6340    0.0000 C   0  0  2  0  0  0
    7.9290    1.9220    0.0000 C   0  0
 19  1  1  6
 21  2  1  1
  3 18  2  0
  4  5  1  0
  4  6  1  0
  4 10  1  1
  5  8  1  0
  5 14  1  6
  5 17  1  1
  6  7  1  0
  6 11  1  6
  7  9  1  0
  7 15  1  1
  8 13  1  1
  8 16  1  0
  9 12  1  6
  9 18  1  0
  9 22  1  1
 10 12  1  0
 11 13  1  0
 14 20  1  0
 15 19  1  0
 16 21  1  0
 18 19  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05107

> <Synonyms>
HE2000

> <Origin>
Drug

> <PreferredName>
HE2000

> <Canonical_Smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](Br)C4=O

> <MMDid>
38691

> <Molecular_Formula>
C19H29BrO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.1350926

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    8.5990   -0.8170    0.0000 O   0  0
   14.6610   -0.3170    0.0000 O   0  0
    2.5370   -0.3170    0.0000 O   0  0
   13.7950    1.1830    0.0000 O   0  0
    3.4030    1.1830    0.0000 O   0  0
   12.9290   -0.3170    0.0000 C   0  0
    4.2690   -0.3170    0.0000 C   0  0
   12.0630   -0.8170    0.0000 C   0  0
    5.1350   -0.8170    0.0000 C   0  0
   11.1970   -0.3170    0.0000 C   0  0
    6.0010   -0.3170    0.0000 C   0  0
   10.3310   -0.8170    0.0000 C   0  0
    6.8670   -0.8170    0.0000 C   0  0
   13.4290   -1.1830    0.0000 C   0  0
   12.4290    0.5490    0.0000 C   0  0
    3.7690   -1.1830    0.0000 C   0  0
    4.7690    0.5490    0.0000 C   0  0
    9.4650   -0.3170    0.0000 C   0  0
    7.7330   -0.3170    0.0000 C   0  0
   13.7950    0.1830    0.0000 C   0  0
    3.4030    0.1830    0.0000 C   0  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 20  2  0
  5 21  2  0
  6  8  1  0
  6 14  1  0
  6 15  1  0
  6 20  1  0
  7  9  1  0
  7 16  1  0
  7 17  1  0
  7 21  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 18  1  0
 13 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05123

> <Synonyms>
Gemcabene

> <Origin>
Drug

> <PreferredName>
Gemcabene

> <Canonical_Smiles>
CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O

> <MMDid>
38692

> <Molecular_Formula>
C16H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.209325

$$$$

  SciTegic01210911002D

 78 83  0  0  1  0            999 V2000
   11.3340    5.4210    0.0000 O   0  0
    8.2540    2.9980    0.0000 O   0  0
    6.8550    3.6860    0.0000 O   0  0
   13.4330    6.0340    0.0000 O   0  0
    4.7570    5.0520    0.0000 O   0  0
    9.6350    4.6380    0.0000 O   0  0
    9.3340    5.2110    0.0000 O   0  0
    6.4920    5.5070    0.0000 O   0  0
    7.6970    7.4920    0.0000 O   0  0
   11.5670    3.2240    0.0000 O   0  0
    8.5620    4.7790    0.0000 O   0  0
    4.5980    3.9130    0.0000 O   0  0
    5.4640   -3.5870    0.0000 O   0  0
    8.2210    5.0520    0.0000 N   0  0
   11.1190    4.8960    0.0000 N   0  0
    9.4030    2.5720    0.0000 N   0  0
    6.4890    6.0520    0.0000 N   0  0
    9.1870    6.3110    0.0000 N   0  0
    7.5210    0.7820    0.0000 N   0  0
    8.9280    3.4130    0.0000 N   0  0
    6.3300    3.9130    0.0000 N   0  0
    8.3550   -1.7290    0.0000 N   0  0
    9.7940    6.7760    0.0000 C   0  0  2  0  0  0
   10.3350    5.3800    0.0000 C   0  0  1  0  0  0
    9.0870    4.5520    0.0000 C   0  0  1  0  0  0
    8.3140    6.5470    0.0000 C   0  0
   10.2940    7.6420    0.0000 C   0  0
    9.0870    3.5520    0.0000 C   0  0
    7.3550    4.5520    0.0000 C   0  0
   10.8600    5.8620    0.0000 C   0  0  1  0  0  0
    6.4890    5.0520    0.0000 C   0  0  1  0  0  0
   11.6950    6.4020    0.0000 C   0  0
   12.4670    5.7760    0.0000 C   0  0  2  0  0  0
   12.1120    4.8470    0.0000 C   0  0
    8.9030    1.7060    0.0000 C   0  0
    7.9030    1.7060    0.0000 C   0  0
    9.8940    5.6040    0.0000 C   0  0
   10.1530    4.6380    0.0000 C   0  0
    5.6230    4.5520    0.0000 C   0  0
    8.2210    6.0520    0.0000 C   0  0  2  0  0  0
    7.1960    2.4130    0.0000 C   0  0
    9.8940    3.6720    0.0000 C   0  0  2  0  0  0
    7.1960    3.4130    0.0000 C   0  0
    7.3550    6.5520    0.0000 C   0  0
    7.2300    6.1820    0.0000 C   0  0  1  0  0  0
   10.6010    2.9650    0.0000 C   0  0  1  0  0  0
    8.0620    3.9130    0.0000 C   0  0
    7.0130    7.1590    0.0000 C   0  0
    8.1290   -0.0110    0.0000 C   0  0
   10.8600    1.9990    0.0000 C   0  0
    6.3380    7.8960    0.0000 C   0  0
    7.7470   -0.9350    0.0000 C   0  0
    5.4640    3.4130    0.0000 C   0  0
    5.3610    7.6800    0.0000 C   0  0
    6.6380    8.8500    0.0000 C   0  0
    5.4640    2.4130    0.0000 C   0  0
    4.6860    8.4170    0.0000 C   0  0
    5.9630    9.5870    0.0000 C   0  0
    4.9860    9.3710    0.0000 C   0  0
    4.5980    1.9130    0.0000 C   0  0
    6.3300    1.9130    0.0000 C   0  0
    4.5980    0.9130    0.0000 C   0  0
    6.3300    0.9130    0.0000 C   0  0
    5.4640    0.4130    0.0000 C   0  0
    5.4640   -0.5870    0.0000 C   0  0
    6.3300   -1.0870    0.0000 C   0  0
    4.5980   -1.0870    0.0000 C   0  0
    6.3300   -2.0870    0.0000 C   0  0
    4.5980   -2.0870    0.0000 C   0  0
    3.7320   -6.5870    0.0000 C   0  0
    5.4640   -2.5870    0.0000 C   0  0
    3.7320   -5.5870    0.0000 C   0  0
    2.8660   -7.0870    0.0000 C   0  0
    4.5980   -5.0870    0.0000 C   0  0
    2.8660   -8.0870    0.0000 C   0  0
    4.5980   -4.0870    0.0000 C   0  0
    2.0000   -8.5870    0.0000 C   0  0
    2.0000   -9.5870    0.0000 C   0  0
 24  1  1  6
  2 28  2  0
  3 29  2  0
 33  4  1  1
  5 39  1  0
  6 37  2  0
  7 38  2  0
 45  8  1  6
  9 44  2  0
 10 46  1  0
 11 47  2  0
 12 53  2  0
 13 71  1  0
 13 76  1  0
 25 14  1  1
 14 26  1  0
 14 29  1  0
 15 30  1  0
 15 34  1  0
 15 38  1  0
 16 28  1  0
 16 35  1  0
 17 31  1  0
 17 44  1  0
 18 37  1  0
 40 18  1  1
 19 36  1  0
 19 49  1  0
 42 20  1  6
 20 47  1  0
 21 43  1  0
 21 53  1  0
 22 52  1  0
 23 24  1  0
 23 26  1  0
 23 27  1  6
 24 25  1  0
 25 28  1  0
 29 31  1  0
 30 32  1  0
 30 37  1  6
 31 39  1  1
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 41  1  0
 38 42  1  0
 40 44  1  0
 40 45  1  0
 41 43  1  0
 42 46  1  0
 43 47  1  0
 45 48  1  0
 46 50  1  6
 48 51  1  0
 49 52  1  0
 51 54  2  0
 51 55  1  0
 53 56  1  0
 54 57  1  0
 55 58  2  0
 56 60  2  0
 56 61  1  0
 57 59  2  0
 58 59  1  0
 60 62  1  0
 61 63  2  0
 62 64  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 66 68  1  0
 67 69  2  0
 68 71  2  0
 69 71  1  0
 70 72  1  0
 70 73  1  0
 72 74  1  0
 73 75  1  0
 74 76  1  0
 75 77  1  0
 77 78  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05128

> <Synonyms>
Aminocandin

> <Origin>
Drug

> <PreferredName>
Aminocandin

> <Canonical_Smiles>
CCCCCCCCOc1ccc(cc1)c2ccc(cc2)C(=O)NC3CC(CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)[C@H](O)Cc6ccccc6)NCCN

> <MMDid>
38693

> <Molecular_Formula>
C56H79N9O13

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1085.579736

$$$$

  SciTegic01210911002D

 47 53  0  0  1  0            999 V2000
    5.9810   -0.1630    0.0000 O   0  0
    6.8180    2.3470    0.0000 O   0  0
    4.2490   -0.1830    0.0000 O   0  0
    4.0980    1.3150    0.0000 O   0  0
    7.7020    0.8570    0.0000 O   0  0
    4.2150    2.8170    0.0000 O   0  0
    4.2840   -3.1830    0.0000 O   0  0
    2.5400   -2.2030    0.0000 O   0  0
    8.5620   -0.6470    0.0000 O   0  0
   12.1220   -1.6880    0.0000 O   0  0
   12.0700    1.3600    0.0000 O   0  0
   12.9740   -0.1370    0.0000 O   0  0
    7.6860   -2.1850    0.0000 O   0  0
    6.0040   -2.1630    0.0000 N   0  0
    5.0980    1.3270    0.0000 C   0  0  2  0  0  0
    5.9700    0.8370    0.0000 C   0  0  2  0  0  0
    5.0860    2.3270    0.0000 C   0  0  2  0  0  0
    6.8300    1.3470    0.0000 C   0  0  1  0  0  0
    5.9460    2.8370    0.0000 C   0  0  1  0  0  0
    5.1210   -0.6730    0.0000 C   0  0  1  0  0  0
    5.1330   -1.6730    0.0000 C   0  0  1  0  0  0
    4.2720   -2.1830    0.0000 C   0  0  2  0  0  0
    3.4010   -1.6930    0.0000 C   0  0  2  0  0  0
    4.6080    0.4550    0.0000 C   0  0
    3.3890   -0.6930    0.0000 C   0  0  1  0  0  0
    5.9350    3.8370    0.0000 C   0  0
    2.5170   -0.2030    0.0000 C   0  0
    8.5620    1.3670    0.0000 C   0  0
    9.4720    0.8600    0.0000 C   0  0
    3.4240   -3.6930    0.0000 C   0  0
   10.3380    1.3600    0.0000 C   0  0
    9.4720   -0.1400    0.0000 C   0  0
    8.5540    2.4080    0.0000 C   0  0
   10.3380   -0.6400    0.0000 C   0  0
   11.2040   -0.1400    0.0000 C   0  0
   11.2040    0.8600    0.0000 C   0  0
   10.3540   -1.6820    0.0000 C   0  0
   10.3540    2.4020    0.0000 C   0  0
    9.4560    2.9290    0.0000 C   0  0
    9.4560   -2.2090    0.0000 C   0  0
   11.2200   -2.2090    0.0000 C   0  0
   12.1140   -0.6470    0.0000 C   0  0
    8.5540   -1.6880    0.0000 C   0  0
    9.4480   -3.2940    0.0000 C   0  0
   11.3220   -3.2870    0.0000 C   0  0
   10.3870   -3.8370    0.0000 C   0  0
    8.5800   -3.7910    0.0000 C   0  0
 16  1  1  6
 20  1  1  6
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 25  1  0
 15  4  1  1
 18  5  1  1
  5 28  1  0
 17  6  1  1
 22  7  1  1
  7 30  1  0
 23  8  1  1
  9 32  1  0
  9 43  1  0
 10 41  1  0
 10 42  1  0
 11 36  1  0
 12 42  2  0
 13 43  2  0
 21 14  1  6
 15 16  1  0
 15 17  1  0
 15 24  1  6
 16 18  1  0
 17 19  1  0
 19 26  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 25 27  1  1
 28 29  2  0
 28 33  1  0
 29 31  1  0
 29 32  1  0
 31 36  1  0
 31 38  2  0
 32 34  2  0
 33 39  2  0
 34 35  1  0
 34 37  1  0
 35 36  2  0
 35 42  1  0
 37 40  2  0
 37 41  1  0
 38 39  1  0
 40 43  1  0
 40 44  1  0
 41 45  2  0
 44 46  2  0
 44 47  1  0
 45 46  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05129

> <Synonyms>
Elsamitrucin

> <Origin>
Drug

> <PreferredName>
Elsamitrucin

> <Canonical_Smiles>
CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](Oc3cccc4c(O)c5C(=O)Oc6ccc(C)c7C(=O)Oc(c5c67)c34)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O

> <MMDid>
38694

> <Molecular_Formula>
C33H35NO13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
653.210844

$$$$

  SciTegic01210911002D

 36 33  0  0  0  0            999 V2000
    5.9640    7.0370    0.0000 P   0  0
    4.2320    5.0370    0.0000 P   0  0
    5.0980    8.5370    0.0000 Na  0  3
    2.7320    5.9030    0.0000 Na  0  3
    2.5000    5.0370    0.0000 Na  0  3
    7.4640    7.9030    0.0000 Na  0  3
    6.8300    6.5370    0.0000 O   0  0
    5.0980    5.5370    0.0000 O   0  0
    5.0980    3.5370    0.0000 O   0  0
    7.6960    2.0370    0.0000 O   0  0
   11.1600    2.0370    0.0000 O   0  0
    9.4280    1.0370    0.0000 O   0  0
    5.0980    7.5370    0.0000 O   0  0
    6.4640    7.9030    0.0000 O   0  5
    5.4640    6.1710    0.0000 O   0  5
    3.7320    5.9030    0.0000 O   0  0
    3.3660    4.5370    0.0000 O   0  5
    4.7320    4.1710    0.0000 O   0  5
    7.6960    5.0370    0.0000 C   0  0
    9.4280    4.0370    0.0000 C   0  0
    6.8300    5.5370    0.0000 C   0  0
    5.9640    5.0370    0.0000 C   0  0
    8.5620    5.5370    0.0000 C   0  0
    9.4280    5.0370    0.0000 C   0  0
    7.6960    4.0370    0.0000 C   0  0
    5.9640    4.0370    0.0000 C   0  0
   10.2940    3.5370    0.0000 C   0  0
    8.5620    3.5370    0.0000 C   0  0
    8.5620    2.5370    0.0000 C   0  0
   10.2940    2.5370    0.0000 C   0  0
    9.4280    2.0370    0.0000 C   0  0
    6.8300    3.5370    0.0000 C   0  0
    5.0980    2.5370    0.0000 C   0  0
    7.6960    1.0370    0.0000 C   0  0
   12.0260    2.5370    0.0000 C   0  0
   10.2940    0.5370    0.0000 C   0  0
  1  7  1  0
  1 13  2  0
  1 14  1  0
  1 15  1  0
  2  8  1  0
  2 16  2  0
  2 17  1  0
  2 18  1  0
  7 21  1  0
  8 22  1  0
  9 26  1  0
  9 33  1  0
 10 29  1  0
 10 34  1  0
 11 30  1  0
 11 35  1  0
 12 31  1  0
 12 36  1  0
 19 21  2  0
 19 23  1  0
 19 25  1  0
 20 24  1  0
 20 27  2  0
 20 28  1  0
 21 22  1  0
 22 26  2  0
 23 24  2  0
 25 32  2  0
 26 32  1  0
 27 30  1  0
 28 29  2  0
 29 31  1  0
 30 31  2  0
M  CHG  8   3   1   4   1   5   1   6   1  14  -1  15  -1  17  -1  18  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05143

> <Synonyms>
OXI4503

> <Origin>
Drug

> <PreferredName>
OXI4503

> <Canonical_Smiles>
[Na+].[Na+].[Na+].[Na+].COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(OP(=O)([O-])[O-])c1OP(=O)([O-])[O-]

> <MMDid>
38695

> <Molecular_Formula>
C18H18Na4O12P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.986434

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    2.0000    0.5670    0.0000 F   0  0
    3.3660    0.2010    0.0000 F   0  0
    2.3660    1.9330    0.0000 F   0  0
    8.0620    0.0670    0.0000 O   0  0
    9.7940   -1.9330    0.0000 O   0  0
    3.7320    1.5670    0.0000 O   0  0
   13.6900   -1.7990    0.0000 O   0  5
   13.6900   -0.0670    0.0000 O   0  0
   10.6600   -0.4330    0.0000 N   0  0
   11.6060   -1.7380    0.0000 N   0  0
   13.1900   -0.9330    0.0000 N   0  3
    8.9280   -0.4330    0.0000 C   0  0  1  0  0  0
    9.7940    0.0670    0.0000 C   0  0
    8.9280   -1.4330    0.0000 C   0  0
   10.6600   -1.4330    0.0000 C   0  0
   11.6060   -0.1280    0.0000 C   0  0
    7.1960   -0.4330    0.0000 C   0  0
   12.1900   -0.9330    0.0000 C   0  0
    6.3300    0.0670    0.0000 C   0  0
    5.4640   -0.4330    0.0000 C   0  0
    6.3300    1.0670    0.0000 C   0  0
    4.5980    0.0670    0.0000 C   0  0
    5.4640    1.5670    0.0000 C   0  0
    4.5980    1.0670    0.0000 C   0  0
    2.8660    1.0670    0.0000 C   0  0
  1 25  1  0
  2 25  1  0
  3 25  1  0
 12  4  1  1
  4 17  1  0
  5 14  1  0
  5 15  1  0
  6 24  1  0
  6 25  1  0
  7 11  1  0
  8 11  2  0
  9 13  1  0
  9 15  1  0
  9 16  1  0
 10 15  2  0
 10 18  1  0
 11 18  1  0
 12 13  1  0
 12 14  1  0
 16 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  CHG  2   7  -1  11   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05154

> <Synonyms>
PA824

> <Origin>
Drug

> <PreferredName>
PA824

> <Canonical_Smiles>
[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(OC(F)(F)F)cc3

> <MMDid>
38696

> <Molecular_Formula>
C14H12F3N3O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.0729066

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    2.0000    3.0600    0.0000 O   0  0
    3.7320    3.0600    0.0000 O   0  0
    3.7320    1.0600    0.0000 C   0  0
    3.7320    0.0600    0.0000 C   0  0
    2.8660    1.5600    0.0000 C   0  0
    2.8660   -0.4400    0.0000 C   0  0
    2.8660   -1.4400    0.0000 C   0  0
    3.7320   -1.9400    0.0000 C   0  0
    2.8660    2.5600    0.0000 C   0  0
    3.7320   -2.9400    0.0000 C   0  0
    5.4640   -2.9400    0.0000 C   0  0
    4.5980   -3.4400    0.0000 C   0  0
    7.1960   -1.9400    0.0000 C   0  0
    6.3300   -3.4400    0.0000 C   0  0
    7.1960   -2.9400    0.0000 C   0  0
    7.1960    0.0600    0.0000 C   0  0
    8.0620   -1.4400    0.0000 C   0  0
    8.0620   -0.4400    0.0000 C   0  0
    7.1960    1.0600    0.0000 C   0  0
    5.4640    1.0600    0.0000 C   0  0
    6.3300    1.5600    0.0000 C   0  0
    4.5980    1.5600    0.0000 C   0  0
    2.0000    4.0600    0.0000 C   0  0
  1  9  1  0
  1 23  1  0
  2  9  2  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  9  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 12  2  0
 11 12  1  0
 11 14  1  0
 13 15  1  0
 13 17  1  0
 14 15  2  0
 16 18  1  0
 16 19  1  0
 17 18  2  0
 19 21  2  0
 20 21  1  0
 20 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05171

> <Synonyms>
E2012

> <Origin>
Drug

> <PreferredName>
E2012

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC

> <MMDid>
38697

> <Molecular_Formula>
C21H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.24023

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    5.2160   -0.3110    0.0000 N   0  0
    7.8550   -0.1220    0.0000 N   0  0
    4.5090   -1.9840    0.0000 C   0  0
    3.6730   -0.5360    0.0000 C   0  0
    2.9820   -2.4190    0.0000 C   0  0
    2.8370   -1.9840    0.0000 C   0  0
    4.5090   -1.0180    0.0000 C   0  0
    3.8880   -2.8960    0.0000 C   0  0
    3.6730   -2.2870    0.0000 C   0  0
    2.9820   -1.3740    0.0000 C   0  0
    2.8370   -1.0180    0.0000 C   0  0
    2.0000   -2.4670    0.0000 C   0  0
    6.1820   -0.5700    0.0000 C   0  0
    6.8890    0.1370    0.0000 C   0  0
    8.5620    0.5850    0.0000 C   0  0
    9.5280    0.3260    0.0000 C   0  0
   10.2350    1.0340    0.0000 C   0  0
   11.2010    0.7750    0.0000 C   0  0
    9.9770    1.9990    0.0000 C   0  0
   11.9080    1.4820    0.0000 C   0  0
   12.8740    1.2230    0.0000 C   0  0
   13.5810    1.9300    0.0000 C   0  0
   13.3230    2.8960    0.0000 C   0  0
   14.5470    1.6710    0.0000 C   0  0
  1  7  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4  7  1  0
  4 10  1  0
  4 11  1  0
  5  8  1  0
  5 10  1  0
  5 12  1  0
  6  9  1  0
  6 11  1  0
  6 12  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05186

> <Synonyms>
SQ109

> <Origin>
Drug

> <PreferredName>
SQ109

> <Canonical_Smiles>
CC(=CCC\C(=C\CNCCNC1C2CC3CC(CC1C3)C2)\C)C

> <MMDid>
38698

> <Molecular_Formula>
C22H38N2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.303498

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    3.2120   -0.6620    0.0000 C   0  0
    1.0690   -0.2490    0.0000 C   0  0
    1.7840   -0.6620    0.0000 C   0  0
    2.4980   -0.2490    0.0000 C   0  0
    2.4980    0.5760    0.0000 C   0  0
    1.7840    0.9880    0.0000 C   0  0
    1.0690    0.5760    0.0000 C   0  0
    3.2120   -1.4870    0.0000 N   0  0
   -1.7890    0.5760    0.0000 C   0  0
   -1.7890   -0.2490    0.0000 C   0  0
   -1.0740   -0.6620    0.0000 C   0  0
   -0.3600   -0.2490    0.0000 C   0  0
   -0.3600    0.5760    0.0000 C   0  0
   -1.0740    0.9880    0.0000 C   0  0
    0.3540    0.9880    0.0000 O   0  0
   -2.5740    0.8310    0.0000 C   0  0
   -3.0580    0.1630    0.0000 O   0  0
   -2.5740   -0.5040    0.0000 B   0  0
   -2.8280   -1.2890    0.0000 O   0  0
  1  4  1  0
  1  8  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 15  1  0
  9 10  1  0
  9 14  2  0
  9 16  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05219

> <Synonyms>
AN2728

> <Origin>
Drug

> <PreferredName>
AN2728

> <Canonical_Smiles>
NCc1ccc(Oc2ccc3B(O)OCc3c2)cc1

> <MMDid>
38699

> <Molecular_Formula>
C14H14BNO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.110306

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
    3.4420   15.9230    0.0000 Na  0  3
    6.1480   10.0440    0.0000 O   0  0
    7.5400    6.7520    0.0000 O   0  0
    4.1990    5.1300    0.0000 O   0  0
    4.1020   15.1720    0.0000 O   0  5
    2.8020   14.0280    0.0000 O   0  0
    5.6480    8.5050    0.0000 C   0  0  1  0  0  0
    6.4570    9.0930    0.0000 C   0  0  2  0  0  0
    5.9580    7.5600    0.0000 C   0  0  2  0  0  0
    6.9520    7.5610    0.0000 C   0  0  1  0  0  0
    7.2600    8.5060    0.0000 C   0  0
    4.8390    9.0930    0.0000 C   0  0
    5.1480   10.0440    0.0000 C   0  0
    5.3710    6.7500    0.0000 C   0  0
    3.8240    8.8600    0.0000 C   0  0
    4.4630   10.8280    0.0000 C   0  0
    5.7800    5.8370    0.0000 C   0  0
    3.1210    9.6290    0.0000 C   0  0
    3.4430   10.6200    0.0000 C   0  0
    4.7830   11.7760    0.0000 C   0  0
    5.1930    5.0270    0.0000 C   0  0  2  0  0  0
    5.6020    4.1140    0.0000 C   0  0
    4.1230   12.5270    0.0000 C   0  0
    5.0150    3.3040    0.0000 C   0  0
    4.4430   13.4740    0.0000 C   0  0
    6.5960    4.0120    0.0000 C   0  0
    3.7820   14.2250    0.0000 C   0  0
    5.4240    2.3920    0.0000 C   0  0
    5.8320    1.4790    0.0000 C   0  0
    6.2400    0.5660    0.0000 C   0  0
  8  2  1  1
  2 13  1  0
 10  3  1  1
 21  4  1  6
  5 27  1  0
  6 27  2  0
  7  8  1  0
  7  9  1  0
  7 12  1  1
  8 11  1  0
  9 10  1  0
  9 14  1  6
 10 11  1  0
 12 13  2  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 19  1  0
 20 23  1  0
 21 22  1  0
 22 24  1  0
 22 26  1  0
 23 25  1  0
 24 28  1  0
 25 27  1  0
 28 29  3  0
 29 30  1  0
M  CHG  2   1   1   5  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05229

> <Synonyms>
Beraprost

> <Origin>
Drug

> <PreferredName>
Beraprost

> <Canonical_Smiles>
[Na+].CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2Oc3c(CCCC(=O)[O-])cccc3[C@H]12

> <MMDid>
38700

> <Molecular_Formula>
C24H29NaO5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.19127

$$$$

  SciTegic01210911002D

 22 25  0  0  1  0            999 V2000
    4.3080    1.7680    0.0000 O   0  0
    5.1740    2.2630    0.0000 O   0  0
    7.8000   -0.2670    0.0000 O   0  0
    5.7260    2.6730    0.0000 O   0  0
    2.5380   -0.2910    0.0000 O   0  0
    2.5320    0.7610    0.0000 O   0  5
    3.9610    0.6700    0.0000 O   0  0
    7.5680    2.5990    0.0000 O   0  0
    6.0840   -1.3080    0.0000 N   0  0
    4.2840   -1.3150    0.0000 N   0  3
    5.1900   -2.8360    0.0000 N   0  0
    6.0680   -0.2670    0.0000 C   0  0
    5.2020    0.2330    0.0000 C   0  0
    5.2020    1.2330    0.0000 C   0  0
    6.9340    0.2330    0.0000 C   0  0
    6.0680    1.7330    0.0000 C   0  0
    6.9340    1.2330    0.0000 C   0  0  1  0  0  0
    3.4020    0.2120    0.0000 C   0  0  1  0  0  0
    3.4020    1.2540    0.0000 C   0  0
    4.2920   -0.2740    0.0000 C   0  0
    6.5680    2.5990    0.0000 C   0  0
    5.1860   -1.8360    0.0000 C   0  0
  1 14  1  0
  1 19  1  0
 17  2  1  1
  2 19  1  0
  3 15  1  0
  4 16  1  0
 18  5  1  6
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 12  1  0
  9 22  1  0
 10 20  1  0
 10 22  2  0
 11 22  1  0
 12 13  1  0
 12 15  1  0
 12 18  1  0
 13 14  1  0
 13 20  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 16 21  1  0
 18 19  1  0
M  CHG  2   6  -1  10   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05232

> <Synonyms>
Tetrodotoxin

> <Origin>
Drug

> <PreferredName>
Tetrodotoxin

> <Canonical_Smiles>
NC1=[NH+]C(O)C2C3OC4([O-])O[C@@H](C(O)C2(N1)[C@@H]4O)C3(O)CO

> <MMDid>
38701

> <Molecular_Formula>
C11H17N3O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.101567

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
   -3.0310    2.1380    0.0000 C   0  0
   -3.7460    1.7250    0.0000 C   0  0
   -3.0310    2.9620    0.0000 C   0  0
   -3.0310    3.7880    0.0000 F   0  0
   -2.2060    2.9620    0.0000 F   0  0
   -3.8560    2.9620    0.0000 F   0  0
   -3.0310    0.4880    0.0000 N   0  0
   -3.7460    0.9000    0.0000 C   0  0
   -4.4600    0.4880    0.0000 O   0  0
   -2.3170    1.7250    0.0000 C   0  0
   -2.3170    0.9000    0.0000 C   0  0
   -1.6020    2.1380    0.0000 C   0  0
   -1.6020    0.4880    0.0000 C   0  0
   -0.8880    0.9000    0.0000 C   0  0
   -0.8880    1.7250    0.0000 C   0  0
    0.7330    3.1180    0.0000 C   0  0
   -0.0760    2.9570    0.0000 C   0  0  2  0  0  0
    0.5760    1.7920    0.0000 C   0  0
    1.1360    2.3980    0.0000 C   0  0
   -0.1730    2.1380    0.0000 N   0  0
   -0.6820    3.5170    0.0000 C   0  0
    0.7370    0.9830    0.0000 C   0  0  2  0  0  0
    1.5180    0.7180    0.0000 C   0  0
    2.1380    1.2620    0.0000 F   0  0
    2.2990    0.4530    0.0000 F   0  0
    1.6790   -0.0910    0.0000 F   0  0
    0.1170    0.4390    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1 10  1  0
  2  8  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 15  2  0
 13 14  2  0
 14 15  1  0
 15 20  1  0
 16 17  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  6
 18 19  1  0
 18 20  1  0
 18 22  1  0
 22 23  1  0
 22 27  1  6
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05234

> <Synonyms>
LGD2941

> <Origin>
Drug

> <PreferredName>
LGD2941

> <Canonical_Smiles>
C[C@@H]1CCC([C@@H](O)C(F)(F)F)N1c2ccc3NC(=O)C=C(c3c2)C(F)(F)F

> <MMDid>
38702

> <Molecular_Formula>
C17H16F6N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1115972

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    3.7320    1.6970    0.0000 O   0  0
    2.0000   -1.3030    0.0000 O   0  0
    5.5440   -1.1080    0.0000 N   0  0
    6.1280   -0.3030    0.0000 N   0  0
    2.8660    0.1970    0.0000 N   0  0
    3.7320   -1.3030    0.0000 N   0  0
    4.5980    0.1970    0.0000 C   0  0
    4.5980   -0.8030    0.0000 C   0  0
    5.5440    0.5020    0.0000 C   0  0
    3.7320    0.6970    0.0000 C   0  0
    2.8660   -0.8030    0.0000 C   0  0
  1 10  2  0
  2 11  2  0
  3  4  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6  8  2  0
  6 11  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05262

> <Synonyms>
Oxypurinol

> <Origin>
Drug

> <PreferredName>
Oxypurinol

> <Canonical_Smiles>
O=C1NC(=O)C2=CNNC2=N1

> <MMDid>
38703

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
    3.7320    0.2500    0.0000 O   0  0
    2.8660   -3.2500    0.0000 O   0  0
    6.3300   -3.2500    0.0000 O   0  0
    4.5980   -4.2500    0.0000 O   0  0
    5.4640    4.2500    0.0000 O   0  0
    7.1960    3.2500    0.0000 O   0  0
    4.5980   -0.2500    0.0000 C   0  0  1  0  0  0
    5.4640    0.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    5.4640   -2.7500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    4.5980   -3.2500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
    7.1960   -2.7500    0.0000 C   0  0
    3.7320   -4.7500    0.0000 C   0  0
    4.5980    4.7500    0.0000 C   0  0
  7  1  1  1
  2 13  1  0
  2 21  1  0
  3 14  1  0
  3 22  1  0
  4 17  1  0
  4 23  1  0
  5 20  1  0
  5 24  1  0
  6 18  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 15  2  0
 10 16  1  0
 11 14  1  0
 12 13  2  0
 13 17  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05284

> <Synonyms>
CA4P

> <Origin>
Drug

> <PreferredName>
CA4P

> <Canonical_Smiles>
COc1ccc(C[C@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O

> <MMDid>
38704

> <Molecular_Formula>
C18H22O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.14164

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    4.8300    5.4610    0.0000 O   0  0
    7.8300    3.7290    0.0000 O   0  0
    6.3300    5.5950    0.0000 N   0  0
    6.3300    4.5950    0.0000 C   0  0
    6.3300    3.5950    0.0000 C   0  0
    5.4640    3.0950    0.0000 C   0  0
    5.3300    4.5950    0.0000 C   0  0
    7.3300    4.5950    0.0000 C   0  0
    4.5980   -2.4050    0.0000 C   0  0
    4.5980   -1.4050    0.0000 C   0  0
    3.7320   -2.9050    0.0000 C   0  0
    5.4640    2.0950    0.0000 C   0  0
    5.4640   -0.9050    0.0000 C   0  0
    3.7320   -3.9050    0.0000 C   0  0
    5.4640    0.0950    0.0000 C   0  0
    2.8660   -4.4050    0.0000 C   0  0
    4.5980    1.5950    0.0000 C   0  0
    6.3300    1.5950    0.0000 C   0  0
    4.5980    0.5950    0.0000 C   0  0
    6.3300    0.5950    0.0000 C   0  0
    2.8660   -5.4050    0.0000 C   0  0
    2.0000   -5.9050    0.0000 C   0  0
  1  7  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  5  6  1  0
  6 12  1  0
  9 10  1  0
  9 11  1  0
 10 13  1  0
 11 14  1  0
 12 17  2  0
 12 18  1  0
 13 15  1  0
 14 16  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 19  1  0
 18 20  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05286

> <Synonyms>
FTY 720

> <Origin>
Drug

> <PreferredName>
FTY 720

> <Canonical_Smiles>
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1

> <MMDid>
38705

> <Molecular_Formula>
C19H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.251129

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    8.0320    1.8620    0.0000 O   0  0
    9.0460    2.4920    0.0000 O   0  0
   10.8720    1.6750    0.0000 O   0  0
    2.0000   -2.4460    0.0000 O   0  0
   11.8880    0.2720    0.0000 O   0  0
    7.3930    0.6060    0.0000 C   0  0  1  0  0  0
    7.3930   -0.3940    0.0000 C   0  0  2  0  0  0
    6.5270   -0.8940    0.0000 C   0  0  1  0  0  0
    8.3390    0.9110    0.0000 C   0  0  1  0  0  0
    8.3390   -0.6990    0.0000 C   0  0
    8.9230    0.1060    0.0000 C   0  0
    6.5270    1.1060    0.0000 C   0  0
    5.6610   -0.3940    0.0000 C   0  0
    4.7510   -0.9010    0.0000 C   0  0  2  0  0  0
    6.5430   -1.9350    0.0000 C   0  0
    7.3930    1.6060    0.0000 C   0  0
    5.6610    0.6060    0.0000 C   0  0
    5.6450   -2.4630    0.0000 C   0  0
    4.7430   -1.9420    0.0000 C   0  0
    9.1490    1.4970    0.0000 C   0  0
    3.8240   -0.3370    0.0000 C   0  0
    4.7590    0.0990    0.0000 C   0  0
    2.8760   -0.8640    0.0000 C   0  0
    3.8080   -2.4920    0.0000 C   0  0
   10.0620    1.0890    0.0000 C   0  0
    2.8680   -1.9500    0.0000 C   0  0
   11.7850    1.2670    0.0000 C   0  0
   12.5950    1.8530    0.0000 C   0  0
  9  1  1  6
  2 20  2  0
  3 25  1  0
  3 27  1  0
  4 26  2  0
  5 27  2  0
  6  7  1  0
  6  9  1  0
  6 12  1  6
  6 16  1  1
  7  8  1  0
  7 10  1  1
  8 13  1  0
  8 15  1  6
  9 11  1  0
  9 20  1  1
 10 11  1  0
 12 17  1  0
 13 14  1  0
 13 17  2  0
 14 19  1  0
 14 21  1  6
 14 22  1  1
 15 18  1  0
 18 19  1  0
 19 24  2  0
 20 25  1  0
 21 23  1  0
 23 26  1  0
 24 26  1  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05288

> <Synonyms>
anecortave acetate

> <Origin>
Drug

> <PreferredName>
anecortave acetate

> <Canonical_Smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C

> <MMDid>
38706

> <Molecular_Formula>
C23H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.209325

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    2.0000    0.9050    0.0000 F   0  0
    4.5980   -3.5950    0.0000 O   0  0
    5.4640   -2.0950    0.0000 O   0  0
    3.7320   -2.0950    0.0000 C   0  0  1  0  0  0
    3.7320   -1.0950    0.0000 C   0  0
    3.7320    0.9050    0.0000 C   0  0
    2.8660   -0.5950    0.0000 C   0  0
    4.5980   -0.5950    0.0000 C   0  0
    2.8660    0.4050    0.0000 C   0  0
    4.5980    0.4050    0.0000 C   0  0
    2.8660   -2.5950    0.0000 C   0  0
    3.7320    1.9050    0.0000 C   0  0
    4.5980   -2.5950    0.0000 C   0  0
    2.8660    2.4050    0.0000 C   0  0
    4.5980    2.4050    0.0000 C   0  0
    2.8660    3.4050    0.0000 C   0  0
    4.5980    3.4050    0.0000 C   0  0
    3.7320    3.9050    0.0000 C   0  0
  1  9  1  0
  2 13  1  0
  3 13  2  0
  4  5  1  0
  4 11  1  6
  4 13  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  6 12  1  0
  7  9  2  0
  8 10  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05289

> <Synonyms>
MPC-7869

> <Origin>
Drug

> <PreferredName>
MPC-7869

> <Canonical_Smiles>
C[C@@H](C(=O)O)c1ccc(c(F)c1)c2ccccc2

> <MMDid>
38707

> <Molecular_Formula>
C15H13FO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.0899582

$$$$

  SciTegic01210911002D

 35 37  0  0  1  0            999 V2000
   10.1470    7.3510    0.0000 O   0  0
    4.2690   -4.1690    0.0000 O   0  0
    2.5370   -3.1690    0.0000 O   0  0
    6.0010   -3.1690    0.0000 O   0  0
    2.5370   -7.1690    0.0000 O   0  0
    6.0010    2.8310    0.0000 C   0  0  2  0  0  0
    6.9470    3.1360    0.0000 C   0  0  2  0  0  0
    6.0010    1.8310    0.0000 C   0  0  1  0  0  0
    7.5310    2.3310    0.0000 C   0  0
    6.9470    1.5270    0.0000 C   0  0
    5.1350    3.3310    0.0000 C   0  0
    7.2580    4.0870    0.0000 C   0  0  1  0  0  0
    5.1350    1.3310    0.0000 C   0  0
    6.0010    3.8310    0.0000 C   0  0
    4.2690    2.8310    0.0000 C   0  0
    4.2690    1.8310    0.0000 C   0  0
    8.2360    4.2930    0.0000 C   0  0
    6.5900    4.8310    0.0000 C   0  0
    5.1350    0.3310    0.0000 C   0  0
    8.5470    5.2430    0.0000 C   0  0
    9.5260    5.4500    0.0000 C   0  0
    4.2690   -0.1690    0.0000 C   0  0
    9.8360    6.4000    0.0000 C   0  0
    4.2690   -1.1690    0.0000 C   0  0
    3.4030   -1.6690    0.0000 C   0  0
    8.8860    6.7110    0.0000 C   0  0
   10.7870    6.0900    0.0000 C   0  0
    5.1350   -1.6690    0.0000 C   0  0
    3.4030   -2.6690    0.0000 C   0  0  1  0  0  0
    5.1350   -2.6690    0.0000 C   0  0  1  0  0  0
    4.2690   -3.1690    0.0000 C   0  0  1  0  0  0
    6.0010   -1.1690    0.0000 C   0  0
    3.4030   -4.6690    0.0000 C   0  0
    3.4030   -5.6690    0.0000 C   0  0
    2.5370   -6.1690    0.0000 C   0  0
  1 23  1  0
 31  2  1  1
  2 33  1  0
 29  3  1  1
 30  4  1  6
  5 35  1  0
  6  7  1  0
  6  8  1  0
  6 11  1  6
  6 14  1  1
  7  9  1  1
  7 12  1  0
  8 10  1  1
  8 13  1  0
  9 10  1  0
 11 15  1  0
 12 17  1  0
 12 18  1  6
 13 16  1  0
 13 19  2  0
 15 16  1  0
 17 20  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 22 24  2  0
 23 26  1  0
 23 27  1  0
 24 25  1  0
 24 28  1  0
 25 29  1  0
 28 30  1  0
 28 32  2  0
 29 31  1  0
 30 31  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05295

> <Synonyms>
ED-71

> <Origin>
Drug

> <PreferredName>
ED-71

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C([C@@H]([C@H]([C@H](C3)O)OCCCO)O)=C)\CCC[C@]12C

> <MMDid>
38708

> <Molecular_Formula>
C30H50O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.365825

$$$$

  SciTegic01210911002D

 72 73  0  0  0  0            999 V2000
   22.7420   11.7790    0.0000 Lu  0  0
    5.3130    4.6050    0.0000 O   0  0
   18.1600    4.8710    0.0000 O   0  0
   10.6870   10.8240    0.0000 O   0  0
   12.7050   10.8240    0.0000 O   0  0
   11.1870   13.4220    0.0000 O   0  0
   15.2050   11.6900    0.0000 O   0  0
   10.6870   16.0200    0.0000 O   0  0
   17.2050   13.4220    0.0000 O   0  0
   11.1870   18.6180    0.0000 O   0  0
   19.7050   14.2880    0.0000 O   0  0
   13.6400   23.5210    0.0000 O   0  0
    2.2690   12.5100    0.0000 O   0  0
   12.7740   22.0210    0.0000 O   0  0
    1.4030   11.0100    0.0000 O   0  0
   10.3300    5.4250    0.0000 N   0  0
   11.7410    3.8560    0.0000 N   0  0
   13.1300    5.3800    0.0000 N   0  0
   10.6780    7.3120    0.0000 N   0  0
   12.7140    7.3120    0.0000 N   0  0
    8.7630    4.9160    0.0000 C   0  0
   11.2320    2.2890    0.0000 C   0  0
    9.7370    4.5680    0.0000 C   0  0
   12.2500    2.2890    0.0000 C   0  0
   10.9170    3.2570    0.0000 C   0  0
    7.9450    4.3400    0.0000 C   0  0
    8.7630    5.9340    0.0000 C   0  0
   12.5650    3.2570    0.0000 C   0  0
    9.9490    3.5720    0.0000 C   0  0
    9.7310    6.2490    0.0000 C   0  0
   10.6440    1.4800    0.0000 C   0  0
   12.9190    1.5460    0.0000 C   0  0
    7.0380    4.7610    0.0000 C   0  0
   14.6960    4.8710    0.0000 C   0  0
   13.7450    4.5680    0.0000 C   0  0
   13.5330    3.5720    0.0000 C   0  0
   15.5620    4.3710    0.0000 C   0  0
   14.6960    5.8890    0.0000 C   0  0
    8.0200    6.6040    0.0000 C   0  0
   11.0510    0.5660    0.0000 C   0  0
   13.7280    6.2040    0.0000 C   0  0
   16.4280    4.8710    0.0000 C   0  0
   12.6100    0.5950    0.0000 C   0  0
    6.2200    4.1850    0.0000 C   0  0
    9.9430    7.2450    0.0000 C   0  0
   15.4400    6.5580    0.0000 C   0  0
   17.2940    4.3710    0.0000 C   0  0
   13.4130    7.1720    0.0000 C   0  0
   11.1870    8.1940    0.0000 C   0  0
   12.2050    8.1940    0.0000 C   0  0
   10.6780    9.0760    0.0000 C   0  0
   12.7140    9.0760    0.0000 C   0  0
   11.1870    9.9580    0.0000 C   0  0
   12.2050    9.9580    0.0000 C   0  0
   11.1870   11.6900    0.0000 C   0  0
   13.7050   10.8240    0.0000 C   0  0
   10.6870   12.5560    0.0000 C   0  0
   14.2050   11.6900    0.0000 C   0  0
   10.6870   14.2880    0.0000 C   0  0
   15.7050   12.5560    0.0000 C   0  0
   11.1870   15.1540    0.0000 C   0  0
   16.7050   12.5560    0.0000 C   0  0
   11.1870   16.8860    0.0000 C   0  0
   18.2050   13.4220    0.0000 C   0  0
   10.6870   17.7520    0.0000 C   0  0
   18.7050   14.2880    0.0000 C   0  0
   10.6870   19.4840    0.0000 C   0  0
   20.2050   15.1540    0.0000 C   0  0
   11.9080   23.5210    0.0000 C   0  0
    0.5370   12.5100    0.0000 C   0  0
   12.7740   23.0210    0.0000 C   0  0
    1.4030   12.0100    0.0000 C   0  0
  2 44  1  0
  3 47  1  0
  4 53  1  0
  4 55  1  0
  5 54  1  0
  5 56  1  0
  6 57  1  0
  6 59  1  0
  7 58  1  0
  7 60  1  0
  8 61  1  0
  8 63  1  0
  9 62  1  0
  9 64  1  0
 10 65  1  0
 10 67  1  0
 11 66  1  0
 11 68  1  0
 12 71  1  0
 13 72  1  0
 14 71  2  0
 15 72  2  0
 16 23  1  0
 16 30  1  0
 17 25  1  0
 17 28  2  0
 18 35  1  0
 18 41  2  0
 19 45  2  0
 19 49  1  0
 20 48  2  0
 20 50  1  0
 21 23  2  0
 21 26  1  0
 21 27  1  0
 22 24  2  0
 22 25  1  0
 22 31  1  0
 23 29  1  0
 24 28  1  0
 24 32  1  0
 25 29  2  0
 26 33  1  0
 27 30  2  0
 27 39  1  0
 28 36  1  0
 30 45  1  0
 31 40  1  0
 32 43  1  0
 33 44  1  0
 34 35  1  0
 34 37  1  0
 34 38  2  0
 35 36  2  0
 37 42  1  0
 38 41  1  0
 38 46  1  0
 41 48  1  0
 42 47  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 51 53  1  0
 52 54  1  0
 53 54  2  0
 55 57  1  0
 56 58  1  0
 59 61  1  0
 60 62  1  0
 63 65  1  0
 64 66  1  0
 69 71  1  0
 70 72  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05296

> <Synonyms>
motexafin lutetium

> <Origin>
Drug

> <PreferredName>
motexafin lutetium

> <Canonical_Smiles>
[Lu].CCc1c(CC)c2cc3[nH]c(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1n2)C(=C5C)CCCO)c(C)c3CCCO.CC(=O)O.CC(=O)O

> <MMDid>
38709

> <Molecular_Formula>
C52H75LuN5O14

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
1

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1168.4718229

$$$$

  SciTegic01210911002D

 85 91  0  0  1  0            999 V2000
    5.1480   -9.6210    0.0000 O   0  0
    6.3050   -8.3590    0.0000 O   0  0
    6.8060   -7.4440    0.0000 O   0  0
    7.0190   -6.6560    0.0000 O   0  0
    2.4960   -6.9650    0.0000 O   0  0
    3.5450   -4.1820    0.0000 O   0  0
    2.8690   -5.8130    0.0000 O   0  0
    7.5880   -3.4010    0.0000 O   0  0
    7.4610   -9.8410    0.0000 O   0  0
    8.2250   -6.4500    0.0000 O   0  0
    4.7690   -2.9570    0.0000 O   0  0
    8.8120   -4.6260    0.0000 O   0  0
    9.0020   -1.9870    0.0000 O   0  0
    7.3290   -2.4350    0.0000 O   0  0
   12.1580   -3.7290    0.0000 O   0  0
   10.4850   -4.1770    0.0000 N   0  0
    5.1760   -7.1200    0.0000 C   0  0  2  0  0  0
    5.3270   -8.1500    0.0000 C   0  0  2  0  0  0
    4.2520   -6.7370    0.0000 C   0  0  1  0  0  0
    4.5060   -8.7900    0.0000 C   0  0  1  0  0  0
    6.0990   -6.7370    0.0000 C   0  0  1  0  0  0
    6.4820   -5.8130    0.0000 C   0  0  2  0  0  0
    3.4160   -7.3580    0.0000 C   0  0  2  0  0  0
    3.5440   -8.3920    0.0000 C   0  0
    6.0990   -4.8890    0.0000 C   0  0
    5.9770   -8.9760    0.0000 C   0  0
    3.8690   -5.8130    0.0000 C   0  0
    7.1550   -5.0710    0.0000 C   0  0
    5.1760   -4.5060    0.0000 C   0  0
    3.3280   -6.3540    0.0000 C   0  0
    4.2520   -4.8890    0.0000 C   0  0  1  0  0  0
    6.8800   -4.1080    0.0000 C   0  0  1  0  0  0
    5.9170   -3.8330    0.0000 C   0  0
    7.2100   -4.5910    0.0000 C   0  0
    6.3970   -3.7780    0.0000 C   0  0
    5.6900   -2.8590    0.0000 C   0  0
    6.6130   -9.3100    0.0000 C   0  0
    7.8030   -7.3570    0.0000 C   0  0
    5.9440  -10.0530    0.0000 C   0  0
    3.8030   -3.2160    0.0000 C   0  0
    8.5530   -3.6600    0.0000 C   0  0
    8.6220   -7.9300    0.0000 C   0  0
    9.2600   -2.9530    0.0000 C   0  0  1  0  0  0
    3.0960   -2.5090    0.0000 C   0  0
    9.5280   -7.5080    0.0000 C   0  0
    8.5350   -8.9260    0.0000 C   0  0
   10.2260   -3.2120    0.0000 C   0  0  2  0  0  0
   10.3470   -8.0810    0.0000 C   0  0
    9.3540   -9.5000    0.0000 C   0  0
   10.2600   -9.0770    0.0000 C   0  0
   10.9340   -2.5040    0.0000 C   0  0
    8.0360   -1.7280    0.0000 C   0  0
   10.6750   -1.5380    0.0000 C   0  0
   11.9000   -2.7630    0.0000 C   0  0
   11.4510   -4.4360    0.0000 C   0  0
    7.7770   -0.7620    0.0000 C   0  0
   11.3820   -0.8310    0.0000 C   0  0
   12.6070   -2.0560    0.0000 C   0  0
   11.7100   -5.4020    0.0000 C   0  0
    8.4840   -0.0550    0.0000 C   0  0
   12.3480   -1.0900    0.0000 C   0  0
   12.6760   -5.6610    0.0000 C   0  0
   11.0030   -6.1090    0.0000 C   0  0
    8.2250    0.9110    0.0000 C   0  0
   12.9350   -6.6270    0.0000 C   0  0
   11.2620   -7.0750    0.0000 C   0  0
    8.9320    1.6180    0.0000 C   0  0
   12.2280   -7.3340    0.0000 C   0  0
    9.8980    1.3590    0.0000 C   0  0
   10.6050    2.0660    0.0000 C   0  0
   10.3470    3.0320    0.0000 C   0  0
    9.3810    3.2910    0.0000 C   0  0
    9.1220    4.2570    0.0000 C   0  0
    8.1560    4.5160    0.0000 C   0  0
    7.4490    3.8090    0.0000 C   0  0
    6.4830    4.0680    0.0000 C   0  0
    6.2240    5.0340    0.0000 C   0  0
    6.9310    5.7410    0.0000 C   0  0
    6.6720    6.7070    0.0000 C   0  0
    7.3800    7.4140    0.0000 C   0  0
    8.3450    7.1550    0.0000 C   0  0
    9.0520    7.8620    0.0000 C   0  0
    8.7940    8.8280    0.0000 C   0  0
    7.8280    9.0870    0.0000 C   0  0
    7.5690   10.0530    0.0000 C   0  0
 20  1  1  6
  1 26  1  0
 18  2  1  1
  2 37  1  0
 21  3  1  1
  3 38  1  0
 22  4  1  6
 23  5  1  6
 31  6  1  6
  6 40  1  0
  7 27  2  0
 32  8  1  1
  8 41  1  0
  9 37  2  0
 10 38  2  0
 11 40  2  0
 12 41  2  0
 43 13  1  6
 13 52  1  0
 14 52  2  0
 15 55  2  0
 47 16  1  6
 16 55  1  0
 17 18  1  0
 17 19  1  0
 17 21  1  6
 18 20  1  0
 18 26  1  6
 19 23  1  0
 19 27  1  1
 19 30  1  6
 20 24  1  0
 21 22  1  0
 22 25  1  0
 22 28  1  1
 23 24  1  0
 25 29  1  0
 25 34  1  0
 25 35  1  0
 27 31  1  0
 28 32  1  0
 29 31  1  0
 29 33  2  0
 32 33  1  0
 33 36  1  0
 37 39  1  0
 38 42  1  0
 40 44  1  0
 41 43  1  0
 42 45  2  0
 42 46  1  0
 43 47  1  0
 45 48  1  0
 46 49  2  0
 47 51  1  0
 48 50  2  0
 49 50  1  0
 51 53  2  0
 51 54  1  0
 52 56  1  0
 53 57  1  0
 54 58  2  0
 55 59  1  0
 56 60  1  0
 57 61  2  0
 58 61  1  0
 59 62  2  0
 59 63  1  0
 60 64  1  0
 62 65  1  0
 63 66  2  0
 64 67  2  0
 65 68  2  0
 66 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05297

> <Synonyms>
DHA-paclitaxel

> <Origin>
Drug

> <PreferredName>
DHA-paclitaxel

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)
OC(=O)C

> <MMDid>
38710

> <Molecular_Formula>
C69H81NO15

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
69

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1163.560624

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    7.6780    1.3030    0.0000 S   0  0
    5.1370   -2.2850    0.0000 O   0  0
    6.8690   -3.2850    0.0000 O   0  0
    2.6170    4.4720    0.0000 O   0  0
    2.7980    2.7490    0.0000 O   0  0
    6.0600    1.3030    0.0000 N   0  0
    4.7870    2.9580    0.0000 N   0  0
    6.8690   -0.2850    0.0000 C   0  0
    6.0030   -1.7850    0.0000 C   0  0
    6.0030   -0.7850    0.0000 C   0  0
    6.8690   -2.2850    0.0000 C   0  0
    6.8690    0.7150    0.0000 C   0  0
    7.7350   -0.7850    0.0000 C   0  0
    7.7350   -1.7850    0.0000 C   0  0
    6.3690    2.2540    0.0000 C   0  0
    5.7810    3.0630    0.0000 C   0  0
    7.3690    2.2540    0.0000 C   0  0
    4.2710   -1.7850    0.0000 C   0  0
    7.7350   -3.7850    0.0000 C   0  0
    6.1880    3.9760    0.0000 C   0  0
    4.1990    3.7670    0.0000 C   0  0
    3.4050   -2.2850    0.0000 C   0  0
    5.6000    4.7850    0.0000 C   0  0
    7.7350   -4.7850    0.0000 C   0  0
    4.6060    4.6810    0.0000 C   0  0
    3.2040    3.6630    0.0000 C   0  0
  1 12  1  0
  1 17  1  0
  2  9  1  0
  2 18  1  0
  3 11  1  0
  3 19  1  0
  4 26  1  0
  5 26  2  0
  6 12  2  0
  6 15  1  0
  7 16  2  0
  7 21  1  0
  8 10  1  0
  8 12  1  0
  8 13  2  0
  9 10  2  0
  9 11  1  0
 11 14  2  0
 13 14  1  0
 15 16  1  0
 15 17  2  0
 16 20  1  0
 18 22  1  0
 19 24  1  0
 20 23  2  0
 21 25  2  0
 21 26  1  0
 23 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05298

> <Synonyms>
OPC-6535

> <Origin>
Drug

> <PreferredName>
OPC-6535

> <Canonical_Smiles>
CCOc1ccc(cc1OCC)c2nc(cs2)c3cccc(n3)C(=O)O

> <MMDid>
38711

> <Molecular_Formula>
C19H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.098729

$$$$

  SciTegic01210911002D

 26 30  0  0  1  0            999 V2000
    3.1960    7.8750    0.0000 Cl  0  0
    0.2310    2.9060    0.0000 O   0  0
    3.1560    1.1360    0.0000 O   0  0
    0.0000    0.4500    0.0000 O   0  0
    0.0000    5.2550    0.0000 O   0  0
    4.1610    1.9020    0.0000 N   0  0
    1.6900    2.3770    0.0000 C   0  0  1  0  0  0
    2.5130    1.9020    0.0000 C   0  0  1  0  0  0
    3.3370    2.3770    0.0000 C   0  0  1  0  0  0
    0.8660    1.9020    0.0000 C   0  0  2  0  0  0
    2.2390    3.0740    0.0000 C   0  0
    1.6900    3.3280    0.0000 C   0  0
    2.5130    0.9500    0.0000 C   0  0
    3.3370    3.3280    0.0000 C   0  0
    3.5920    3.0740    0.0000 C   0  0
    2.5130    3.8040    0.0000 C   0  0
    4.8420    1.1690    0.0000 C   0  0
    1.6900    0.4750    0.0000 C   0  0
    5.8160    1.3930    0.0000 C   0  0
    0.8660    0.9500    0.0000 C   0  0
    0.8660    3.8040    0.0000 C   0  0
    6.7720    1.1000    0.0000 C   0  0
    6.5490    2.0740    0.0000 C   0  0
    2.5130    4.7550    0.0000 C   0  0
    0.8660    4.7550    0.0000 C   0  0
    1.6900    5.2300    0.0000 C   0  0
 10  2  1  6
  2 21  1  0
  8  3  1  1
  4 20  2  0
  5 25  1  0
  6  9  1  0
  6 15  1  0
  6 17  1  0
  7  8  1  0
  7 10  1  0
  7 11  1  1
  7 12  1  6
  8  9  1  0
  8 13  1  6
  9 14  1  1
 10 20  1  0
 11 15  1  0
 12 16  2  0
 12 21  1  0
 13 18  1  0
 14 16  1  0
 16 24  1  0
 17 19  1  0
 18 20  1  0
 19 22  1  0
 19 23  1  0
 21 25  2  0
 22 23  1  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank
DrugBank

> <Source_Id>
DB05302
DB05508

> <Synonyms>
naltrexone depot
PTI-901

> <Origin>
Drug
Drug

> <PreferredName>
naltrexone depot

> <Canonical_Smiles>
Cl.Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)CC[C@@]36O

> <MMDid>
38712

> <Molecular_Formula>
C20H24ClNO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.13938671

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
    9.6100    5.5060    0.0000 O   0  0
    2.0000   -5.0140    0.0000 O   0  0
    5.4640   -5.0140    0.0000 O   0  0
    5.4640    0.9860    0.0000 C   0  0  2  0  0  0
    6.4100    1.2910    0.0000 C   0  0  2  0  0  0
    5.4640   -0.0140    0.0000 C   0  0  1  0  0  0
    6.9940    0.4860    0.0000 C   0  0
    6.4100   -0.3180    0.0000 C   0  0
    4.5980    1.4860    0.0000 C   0  0
    6.7210    2.2420    0.0000 C   0  0  1  0  0  0
    4.5980   -0.5140    0.0000 C   0  0
    5.4640    1.9860    0.0000 C   0  0
    3.7320    0.9860    0.0000 C   0  0
    3.7320   -0.0140    0.0000 C   0  0
    7.7000    2.4480    0.0000 C   0  0
    6.0530    2.9860    0.0000 C   0  0
    4.5980   -1.5140    0.0000 C   0  0
    8.0100    3.3980    0.0000 C   0  0
    8.9890    3.6050    0.0000 C   0  0
    3.7320   -2.0140    0.0000 C   0  0
    9.2990    4.5550    0.0000 C   0  0
    3.7320   -3.0140    0.0000 C   0  0
    2.8660   -3.5140    0.0000 C   0  0
    8.3490    4.8660    0.0000 C   0  0
   10.2500    4.2440    0.0000 C   0  0
    4.5980   -3.5140    0.0000 C   0  0
    2.8660   -4.5140    0.0000 C   0  0  2  0  0  0
    4.5980   -4.5140    0.0000 C   0  0  2  0  0  0
    3.7320   -5.0140    0.0000 C   0  0
    5.4640   -3.0140    0.0000 C   0  0
  1 21  1  0
 27  2  1  6
 28  3  1  1
  4  5  1  0
  4  6  1  0
  4  9  1  6
  4 12  1  1
  5  7  1  1
  5 10  1  0
  6  8  1  1
  6 11  1  0
  7  8  1  0
  9 13  1  0
 10 15  1  0
 10 16  1  6
 11 14  1  0
 11 17  2  0
 13 14  1  0
 15 18  1  0
 17 20  1  0
 18 19  1  0
 19 21  1  0
 20 22  2  0
 21 24  1  0
 21 25  1  0
 22 23  1  0
 22 26  1  0
 23 27  1  0
 26 28  1  0
 26 30  2  0
 27 29  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05314

> <Synonyms>
DN-101

> <Origin>
Drug

> <PreferredName>
DN-101

> <Canonical_Smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C([C@H](C[C@@H](C3)O)O)=C)\CCC[C@]12C

> <MMDid>
38713

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210911002D

 72 75  0  0  1  0            999 V2000
    8.8070    9.1200    0.0000 F   0  0
    8.8070   20.2400    0.0000 F   0  0
   10.5390    6.1200    0.0000 O   0  0
   10.5390   17.2400    0.0000 O   0  0
   15.7350    3.1200    0.0000 O   0  0
   15.7350   14.2400    0.0000 O   0  0
    2.2690    8.8700    0.0000 O   0  0
    3.1350   11.3700    0.0000 O   0  0
    0.5370    9.8700    0.0000 O   0  0
    4.8670   10.3700    0.0000 O   0  0
    1.4030   11.3700    0.0000 O   0  0
    4.0010    8.8700    0.0000 O   0  0
    9.6730    1.6200    0.0000 N   0  0
    9.6730   12.7400    0.0000 N   0  0
    9.6730    4.6200    0.0000 N   0  0
    9.6730   15.7400    0.0000 N   0  0
   11.4050    4.6200    0.0000 N   0  0
   11.4050   15.7400    0.0000 N   0  0
    9.6730    3.6200    0.0000 C   0  0
    9.6730   14.7400    0.0000 C   0  0
   10.5390    3.1200    0.0000 C   0  0
    8.8070    3.1200    0.0000 C   0  0
   10.5390   14.2400    0.0000 C   0  0
    8.8070   14.2400    0.0000 C   0  0
   10.5390    2.1200    0.0000 C   0  0
    8.8070    2.1200    0.0000 C   0  0
   10.5390   13.2400    0.0000 C   0  0
    8.8070   13.2400    0.0000 C   0  0
    8.8070    5.1200    0.0000 C   0  0
    8.8070   16.2400    0.0000 C   0  0
    9.6730    0.6200    0.0000 C   0  0
    9.6730   11.7400    0.0000 C   0  0
   10.5390    5.1200    0.0000 C   0  0
   10.5390   16.2400    0.0000 C   0  0
    8.8070    6.1200    0.0000 C   0  0
    8.8070   17.2400    0.0000 C   0  0
    7.9410    6.6200    0.0000 C   0  0
    7.9410   17.7400    0.0000 C   0  0
    9.6730    6.6200    0.0000 C   0  0
    9.6730   17.7400    0.0000 C   0  0
   12.2710    5.1200    0.0000 C   0  0
   12.2710   16.2400    0.0000 C   0  0
    7.9410    7.6200    0.0000 C   0  0
    7.9410   18.7400    0.0000 C   0  0
    9.6730    7.6200    0.0000 C   0  0
    9.6730   18.7400    0.0000 C   0  0
   13.1370    4.6200    0.0000 C   0  0
   13.1370   15.7400    0.0000 C   0  0
    8.8070    8.1200    0.0000 C   0  0
    8.8070   19.2400    0.0000 C   0  0
   14.0030    5.1200    0.0000 C   0  0
   14.0030   16.2400    0.0000 C   0  0
   13.1370    3.6200    0.0000 C   0  0
   13.1370   14.7400    0.0000 C   0  0
   14.8690    4.6200    0.0000 C   0  0
   14.8690   15.7400    0.0000 C   0  0
   14.0030    3.1200    0.0000 C   0  0
   14.0030   14.2400    0.0000 C   0  0
   14.8690    3.6200    0.0000 C   0  0
   14.8690   14.7400    0.0000 C   0  0
   16.6010    3.6200    0.0000 C   0  0
   16.6010   14.7400    0.0000 C   0  0
   17.4670    3.1200    0.0000 C   0  0
   17.4670   14.2400    0.0000 C   0  0
   17.4670    2.1200    0.0000 C   0  0
   18.3330    3.6200    0.0000 C   0  0
   17.4670   13.2400    0.0000 C   0  0
   18.3330   14.7400    0.0000 C   0  0
    2.2690    9.8700    0.0000 C   0  0  2  0  0  0
    3.1350   10.3700    0.0000 C   0  0  2  0  0  0
    1.4030   10.3700    0.0000 C   0  0
    4.0010    9.8700    0.0000 C   0  0
  1 49  1  0
  2 50  1  0
  3 33  2  0
  4 34  2  0
  5 59  1  0
  5 61  1  0
  6 60  1  0
  6 62  1  0
 69  7  1  1
 70  8  1  1
  9 71  1  0
 10 72  1  0
 11 71  2  0
 12 72  2  0
 13 25  1  0
 13 26  1  0
 13 31  1  0
 14 27  1  0
 14 28  1  0
 14 32  1  0
 15 19  1  0
 15 29  1  0
 15 33  1  0
 16 20  1  0
 16 30  1  0
 16 34  1  0
 17 33  1  0
 17 41  1  0
 18 34  1  0
 18 42  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 29 35  1  0
 30 36  1  0
 35 37  2  0
 35 39  1  0
 36 38  2  0
 36 40  1  0
 37 43  1  0
 38 44  1  0
 39 45  2  0
 40 46  2  0
 41 47  1  0
 42 48  1  0
 43 49  2  0
 44 50  2  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 47 53  1  0
 48 52  2  0
 48 54  1  0
 51 55  1  0
 52 56  1  0
 53 57  2  0
 54 58  2  0
 55 59  2  0
 56 60  2  0
 57 59  1  0
 58 60  1  0
 61 63  1  0
 62 64  1  0
 63 65  1  0
 63 66  1  0
 64 67  1  0
 64 68  1  0
 69 70  1  0
 69 71  1  0
 70 72  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05316

> <Synonyms>
ACP-103

> <Origin>
Drug

> <PreferredName>
ACP-103

> <Canonical_Smiles>
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1.CC(C)COc4ccc(CNC(=O)N(Cc5ccc(F)cc5)C6CCN(C)CC6)cc4.O[C@H]([C@@H](O)C(=O)O)C(=O)O

> <MMDid>
38714

> <Molecular_Formula>
C54H74F2N6O10

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
6

> <O_Count>
10

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1004.5434504

$$$$

  SciTegic01210911002D

 26 29  0  0  1  0            999 V2000
    6.1280    4.1740    0.0000 Br  0  0
    7.8600    1.1740    0.0000 F   0  0
    6.2470   -1.1520    0.0000 O   0  0
    6.1320   -2.7880    0.0000 O   0  0
    3.3080   -4.1740    0.0000 O   0  0
    4.3960    1.1740    0.0000 O   0  0
    3.5300   -1.3260    0.0000 N   0  0
    5.2620   -0.3260    0.0000 N   0  0
    4.8960   -3.3650    0.0000 N   0  0
    4.3960   -1.8260    0.0000 C   0  0  1  0  0  0
    3.5870   -2.4140    0.0000 C   0  0
    5.2620   -1.3260    0.0000 C   0  0
    5.2050   -2.4140    0.0000 C   0  0
    3.5300   -0.3260    0.0000 C   0  0
    3.8960   -3.3650    0.0000 C   0  0
    4.3960    0.1740    0.0000 C   0  0
    2.5840   -1.6310    0.0000 C   0  0
    6.1280    0.1740    0.0000 C   0  0
    2.5840   -0.0210    0.0000 C   0  0
    2.0000   -0.8260    0.0000 C   0  0
    6.1280    1.1740    0.0000 C   0  0
    6.9940    1.6740    0.0000 C   0  0
    5.2620    1.6740    0.0000 C   0  0
    6.9940    2.6740    0.0000 C   0  0
    5.2620    2.6740    0.0000 C   0  0
    6.1280    3.1740    0.0000 C   0  0
  1 26  1  0
  2 22  1  0
  3 12  2  0
  4 13  2  0
  5 15  2  0
  6 16  2  0
  7 10  1  0
  7 14  1  0
  7 17  1  0
  8 12  1  0
  8 16  1  0
  8 18  1  0
  9 13  1  0
  9 15  1  0
 10 11  1  6
 10 12  1  0
 10 13  1  1
 11 15  1  0
 14 16  1  0
 14 19  2  0
 17 20  2  0
 18 21  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05327

> <Synonyms>
AS-3201

> <Origin>
Drug

> <PreferredName>
AS-3201

> <Canonical_Smiles>
Fc1cc(Br)ccc1CN2C(=O)c3cccn3[C@@]4(CC(=O)NC4=O)C2=O

> <MMDid>
38715

> <Molecular_Formula>
C17H11BrFN3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.9916978

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
    6.4260    6.7880    0.0000 Cl  0  0
   10.6510    2.1200    0.0000 O   0  0
   10.6510    4.1200    0.0000 O   0  0
    4.5890    2.6200    0.0000 O   0  0
    1.0440    2.4250    0.0000 O   0  0
    1.0440    0.8150    0.0000 O   0  0
    8.0530    2.6200    0.0000 N   0  0
    9.7850    2.6200    0.0000 C   0  0  1  0  0  0
    8.9190    2.1200    0.0000 C   0  0
    9.7850    3.6200    0.0000 C   0  0
    7.1870    2.1200    0.0000 C   0  0
    6.3210    2.6200    0.0000 C   0  0
   11.5170    2.6200    0.0000 C   0  0
   11.5170    3.6200    0.0000 C   0  0
    5.4550    2.1200    0.0000 C   0  0
   12.4110    2.0850    0.0000 C   0  0
   12.4110    4.1550    0.0000 C   0  0
    3.7230    2.1200    0.0000 C   0  0
   13.3170    2.5990    0.0000 C   0  0
   13.3170    3.6410    0.0000 C   0  0
    1.9910    2.1200    0.0000 C   0  0
    2.8570    2.6200    0.0000 C   0  0
    1.9910    1.1200    0.0000 C   0  0
    3.7230    1.1200    0.0000 C   0  0
    2.8570    0.6200    0.0000 C   0  0
    0.4610    1.6200    0.0000 C   0  0
  2  8  1  0
  2 13  1  0
  3 10  1  0
  3 14  1  0
  4 15  1  0
  4 18  1  0
  5 21  1  0
  5 26  1  0
  6 23  1  0
  6 26  1  0
  7  9  1  0
  7 11  1  0
  8  9  1  1
  8 10  1  0
 11 12  1  0
 12 15  1  0
 13 14  2  0
 13 16  1  0
 14 17  1  0
 16 19  2  0
 17 20  2  0
 18 22  1  0
 18 24  2  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05339

> <Synonyms>
MN-305

> <Origin>
Drug

> <PreferredName>
MN-305

> <Canonical_Smiles>
Cl.C(CNC[C@H]1COc2ccccc2O1)COc3ccc4OCOc4c3

> <MMDid>
38716

> <Molecular_Formula>
C19H22ClNO5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.11865171

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
   11.2000    7.5410    0.0000 S   0  0
   11.9070    9.1220    0.0000 Na  0  3
    6.0320    4.9740    0.0000 O   0  0
    2.7950    4.2180    0.0000 O   0  0
    7.0460    5.6040    0.0000 O   0  0
    8.8720    4.7870    0.0000 O   0  0
    0.0000    0.6660    0.0000 O   0  0
    9.8880    3.3840    0.0000 O   0  0
   11.0970    8.5360    0.0000 O   0  0
   10.2050    7.4380    0.0000 O   0  0
   12.1940    7.6440    0.0000 O   0  5
    5.3930    3.7180    0.0000 C   0  0
    5.3930    2.7180    0.0000 C   0  0
    4.5270    2.2180    0.0000 C   0  0
    3.6610    2.7180    0.0000 C   0  0
    6.3390    4.0230    0.0000 C   0  0
    4.5270    4.2180    0.0000 C   0  0
    6.3390    2.4130    0.0000 C   0  0
    3.6610    3.7180    0.0000 C   0  0
    2.7510    2.2110    0.0000 C   0  0
    6.9230    3.2180    0.0000 C   0  0
    4.5430    1.1770    0.0000 C   0  0
    5.3930    4.7180    0.0000 C   0  0
    3.6450    0.6490    0.0000 C   0  0
    2.7430    1.1700    0.0000 C   0  0
    7.1490    4.6090    0.0000 C   0  0
    2.7590    3.2110    0.0000 C   0  0
    1.8240    2.7750    0.0000 C   0  0
    1.8080    0.6200    0.0000 C   0  0
    8.0620    4.2010    0.0000 C   0  0
    0.8760    2.2480    0.0000 C   0  0
    0.8680    1.1620    0.0000 C   0  0
    9.7850    4.3790    0.0000 C   0  0
   10.5950    4.9650    0.0000 C   0  0
   10.4920    5.9600    0.0000 C   0  0
   11.5080    4.5570    0.0000 C   0  0
   11.3020    6.5460    0.0000 C   0  0
   12.3180    5.1440    0.0000 C   0  0
   12.2150    6.1380    0.0000 C   0  0
  1  9  2  0
  1 10  2  0
  1 11  1  0
  1 37  1  0
  3 16  1  0
  4 19  1  0
  5 26  2  0
  6 30  1  0
  6 33  1  0
  7 32  2  0
  8 33  2  0
 12 13  1  0
 12 16  1  0
 12 17  1  0
 12 23  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 14 22  1  0
 15 19  1  0
 15 20  1  0
 16 21  1  0
 16 26  1  0
 17 19  1  0
 18 21  1  0
 20 25  1  0
 20 27  1  0
 20 28  1  0
 22 24  1  0
 24 25  1  0
 25 29  2  0
 26 30  1  0
 28 31  2  0
 29 32  1  0
 31 32  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 39  2  0
 38 39  1  0
M  CHG  2   2   1  11  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05340

> <Synonyms>
ATL-2502

> <Origin>
Drug

> <PreferredName>
ATL-2502

> <Canonical_Smiles>
[Na+].CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)[O-]

> <MMDid>
38717

> <Molecular_Formula>
C28H31NaO9S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.158651

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    8.9280    0.5000    0.0000 O   0  0
    8.0620    2.0000    0.0000 O   0  0
    7.1960    0.5000    0.0000 C   0  0  1  0  0  0
    6.3300    1.0000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    7.1960   -0.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    3.7320    0.5000    0.0000 C   0  0
    6.3300   -1.0000    0.0000 C   0  0
    8.0620    1.0000    0.0000 C   0  0
    2.8660    1.0000    0.0000 C   0  0
    6.3300   -2.0000    0.0000 C   0  0
    2.0000    0.5000    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3  4  1  6
  3  6  1  0
  3 10  1  0
  4  5  1  0
  5  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05343

> <Synonyms>
ONO-2506

> <Origin>
Drug

> <PreferredName>
ONO-2506

> <Canonical_Smiles>
CCCCCC[C@@H](CCC)C(=O)O

> <MMDid>
38718

> <Molecular_Formula>
C11H22O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.16198

$$$$

  SciTegic01210911002D

 26 30  0  0  1  0            999 V2000
    7.5350    1.5210    0.0000 O   0  0
    7.1720   -1.9240    0.0000 O   0  0
    5.3660    1.6190    0.0000 N   0  0
    4.4200    0.3170    0.0000 N   0  0
    5.7710   -0.9060    0.0000 N   0  0
    7.3540   -0.2020    0.0000 N   0  0
    3.6120    1.8990    0.0000 C   0  0
    2.8030    2.4870    0.0000 C   0  0
    2.3080    0.9550    0.0000 C   0  0
    4.1120    3.4380    0.0000 C   0  0
    3.3020    0.9540    0.0000 C   0  0
    4.4210    2.4870    0.0000 C   0  0
    2.0000    1.9000    0.0000 C   0  0
    3.1120    3.4380    0.0000 C   0  0
    2.4930    2.7170    0.0000 C   0  0
    4.4210    1.3110    0.0000 C   0  0
    5.9520    0.8160    0.0000 C   0  0
    5.3640    0.0070    0.0000 C   0  0
    6.9470    0.7120    0.0000 C   0  0
    6.7660   -1.0110    0.0000 C   0  0
    5.1840   -1.7150    0.0000 C   0  0
    8.3480   -0.3060    0.0000 C   0  0
    5.5900   -2.6290    0.0000 C   0  0
    8.7550   -1.2200    0.0000 C   0  0
    5.0020   -3.4380    0.0000 C   0  0
    9.7490   -1.3240    0.0000 C   0  0
  1 19  2  0
  2 20  2  0
  3 16  1  0
  3 17  1  0
  4 16  2  0
  4 18  1  0
  5 18  1  0
  5 20  1  0
  5 21  1  0
  6 19  1  0
  6 20  1  0
  6 22  1  0
  7  8  1  0
  7 11  1  0
  7 12  1  0
  7 16  1  0
  8 13  1  0
  8 14  1  0
  9 11  1  0
  9 13  1  0
  9 15  1  0
 10 12  1  0
 10 14  1  0
 10 15  1  0
 17 18  2  0
 17 19  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05360

> <Synonyms>
KW-3902

> <Origin>
Drug

> <PreferredName>
KW-3902

> <Canonical_Smiles>
CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C34CC5CC(CC3C5)C4

> <MMDid>
38719

> <Molecular_Formula>
C20H28N4O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.221226

$$$$

  SciTegic01210911002D

 35 39  0  0  1  0            999 V2000
    8.7010    1.3050    0.0000 O   0  0
   10.4110    1.3700    0.0000 O   0  0
    9.8620    2.5910    0.0000 O   0  0
    2.6690   -3.0030    0.0000 O   0  0
    2.8660    2.0490    0.0000 N   0  0
    8.0620    0.0490    0.0000 C   0  0  1  0  0  0
    8.0620   -0.9510    0.0000 C   0  0  2  0  0  0
    9.0080    0.3540    0.0000 C   0  0  1  0  0  0
    7.1960   -1.4510    0.0000 C   0  0  1  0  0  0
    7.1960    0.5490    0.0000 C   0  0
    9.0080   -1.2560    0.0000 C   0  0
    9.5920   -0.4510    0.0000 C   0  0
    6.3300    0.0490    0.0000 C   0  0  1  0  0  0
    6.3300   -0.9510    0.0000 C   0  0
    8.0620    1.0490    0.0000 C   0  0
    7.2120   -2.4920    0.0000 C   0  0
    5.4200   -1.4580    0.0000 C   0  0
   10.0030    0.4570    0.0000 C   0  0
    6.3140   -3.0200    0.0000 C   0  0
    5.4640    0.5490    0.0000 C   0  0
    5.4120   -2.4990    0.0000 C   0  0
    4.4930   -0.8940    0.0000 C   0  0
   10.5900   -0.3530    0.0000 C   0  0
    4.4770   -3.0490    0.0000 C   0  0
    3.5450   -1.4220    0.0000 C   0  0
    8.9110    2.2830    0.0000 C   0  0
    4.5980    0.0490    0.0000 C   0  0
    5.4640    1.5490    0.0000 C   0  0
    3.5370   -2.5070    0.0000 C   0  0
    3.7320    0.5490    0.0000 C   0  0
    4.5980    2.0490    0.0000 C   0  0
    8.1690    2.9540    0.0000 C   0  0
    3.7320    1.5490    0.0000 C   0  0
    2.8660    3.0490    0.0000 C   0  0
    2.0000    1.5490    0.0000 C   0  0
  8  1  1  6
  1 26  1  0
  2 18  2  0
  3 26  2  0
  4 29  2  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  6
  6 15  1  1
  7  9  1  0
  7 11  1  1
  8 12  1  0
  8 18  1  1
  9 14  1  0
  9 16  1  6
 10 13  1  0
 11 12  1  0
 13 14  1  0
 13 20  1  1
 14 17  2  0
 16 19  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  0
 19 21  1  0
 20 27  2  0
 20 28  1  0
 21 24  2  0
 22 25  1  0
 24 29  1  0
 25 29  1  0
 26 32  1  0
 27 30  1  0
 28 31  2  0
 30 33  2  0
 31 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05366

> <Synonyms>
CDB-2914

> <Origin>
Drug

> <PreferredName>
CDB-2914

> <Canonical_Smiles>
CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@]3(OC(=O)C)C(=O)C)[C@@H]4CCC5=CC(=O)CCC5=C24

> <MMDid>
38720

> <Molecular_Formula>
C30H37NO4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.272259

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    3.0000   -3.5000    0.0000 Cl  0  0
    6.4640    3.5000    0.0000 Cl  0  0
    3.0000    0.5000    0.0000 S   0  0
    3.0000    1.5000    0.0000 O   0  0
    4.0000    0.5000    0.0000 O   0  0
    2.0000    0.5000    0.0000 O   0  0
    3.0000   -0.5000    0.0000 C   0  0
    3.8660   -1.0000    0.0000 C   0  0
    2.1340   -1.0000    0.0000 C   0  0
    3.8660    2.0000    0.0000 C   0  0
    3.8660   -2.0000    0.0000 C   0  0
    2.1340   -2.0000    0.0000 C   0  0
    4.7320    1.5000    0.0000 C   0  0
    3.8660    3.0000    0.0000 C   0  0
    3.0000   -2.5000    0.0000 C   0  0
    5.5980    2.0000    0.0000 C   0  0
    4.7320    3.5000    0.0000 C   0  0
    5.5980    3.0000    0.0000 C   0  0
  1 15  1  0
  2 18  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
  3  7  1  0
  4 10  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05377

> <Synonyms>
K101

> <Origin>
Drug

> <PreferredName>
K101

> <Canonical_Smiles>
Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1

> <MMDid>
38721

> <Molecular_Formula>
C12H8Cl2O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.95712142

$$$$

  SciTegic01210911002D

 55 60  0  0  0  0            999 V2000
    7.5180    0.0000    0.0000 Ba  0  2
    6.6520    1.5000    0.0000 S   0  0
    6.6520    8.3370    0.0000 S   0  0
    6.6520    0.5000    0.0000 O   0  0
    6.6520    7.3370    0.0000 O   0  0
    5.6520    1.5000    0.0000 O   0  0
    7.6520    1.5000    0.0000 O   0  5
    5.6520    8.3370    0.0000 O   0  0
    7.6520    8.3370    0.0000 O   0  5
    4.0540    1.0000    0.0000 O   0  0
    4.0540    7.8370    0.0000 O   0  0
    4.9200    2.5000    0.0000 N   0  0
    4.9200    9.3370    0.0000 N   0  0
    4.0540    3.0000    0.0000 N   0  0
    4.0540    9.8370    0.0000 N   0  0
    7.5180    3.0000    0.0000 C   0  0
    7.5180    9.8370    0.0000 C   0  0
    6.6520    2.5000    0.0000 C   0  0
    6.6520    9.3370    0.0000 C   0  0
    7.5180    4.0000    0.0000 C   0  0
    7.5180   10.8370    0.0000 C   0  0
    5.7860    3.0000    0.0000 C   0  0
    5.7860    9.8370    0.0000 C   0  0
    6.6520    4.5000    0.0000 C   0  0
    6.6520   11.3370    0.0000 C   0  0
    8.4120    2.4650    0.0000 C   0  0
    8.4120    9.3020    0.0000 C   0  0
    5.7860    4.0000    0.0000 C   0  0
    5.7860   10.8370    0.0000 C   0  0
    8.4120    4.5350    0.0000 C   0  0
    8.4120   11.3720    0.0000 C   0  0
    2.3220    3.0000    0.0000 C   0  0
    2.3220    9.8370    0.0000 C   0  0
    1.4560    2.5000    0.0000 C   0  0
    1.4560    9.3370    0.0000 C   0  0
    3.1880    2.5000    0.0000 C   0  0
    3.1880    9.3370    0.0000 C   0  0
    9.3180    2.9790    0.0000 C   0  0
    9.3180    9.8160    0.0000 C   0  0
    9.3180    4.0210    0.0000 C   0  0
    9.3180   10.8580    0.0000 C   0  0
    3.1880    1.5000    0.0000 C   0  0
    3.1880    8.3370    0.0000 C   0  0
    1.4560    1.5000    0.0000 C   0  0
    1.4560    8.3370    0.0000 C   0  0
    2.3380    4.0420    0.0000 C   0  0
    2.3380   10.8780    0.0000 C   0  0
    0.5460    3.0070    0.0000 C   0  0
    0.5460    9.8440    0.0000 C   0  0
    2.3220    1.0000    0.0000 C   0  0
    2.3220    7.8370    0.0000 C   0  0
    1.4400    4.5690    0.0000 C   0  0
    1.4400   11.4060    0.0000 C   0  0
    0.5380    4.0480    0.0000 C   0  0
    0.5380   10.8860    0.0000 C   0  0
  2  4  2  0
  2  6  2  0
  2  7  1  0
  2 18  1  0
  3  5  2  0
  3  8  2  0
  3  9  1  0
  3 19  1  0
 10 42  1  0
 11 43  1  0
 12 14  2  0
 12 22  1  0
 13 15  2  0
 13 23  1  0
 14 36  1  0
 15 37  1  0
 16 18  1  0
 16 20  2  0
 16 26  1  0
 17 19  1  0
 17 21  2  0
 17 27  1  0
 18 22  2  0
 19 23  2  0
 20 24  1  0
 20 30  1  0
 21 25  1  0
 21 31  1  0
 22 28  1  0
 23 29  1  0
 24 28  2  0
 25 29  2  0
 26 38  2  0
 27 39  2  0
 30 40  2  0
 31 41  2  0
 32 34  2  0
 32 36  1  0
 32 46  1  0
 33 35  2  0
 33 37  1  0
 33 47  1  0
 34 44  1  0
 34 48  1  0
 35 45  1  0
 35 49  1  0
 36 42  2  0
 37 43  2  0
 38 40  1  0
 39 41  1  0
 42 50  1  0
 43 51  1  0
 44 50  2  0
 45 51  2  0
 46 52  2  0
 47 53  2  0
 48 54  2  0
 49 55  2  0
 52 54  1  0
 53 55  1  0
M  CHG  3   1   2   7  -1   9  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05378

> <Synonyms>
CB-01-11

> <Origin>
Drug

> <PreferredName>
CB-01-11

> <Canonical_Smiles>
[Ba+2].Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)[O-].Oc5ccc6ccccc6c5N=Nc7ccc8ccccc8c7S(=O)(=O)[O-]

> <MMDid>
38722

> <Molecular_Formula>
C40H26BaN4O8S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
892.024449

$$$$

  SciTegic01210911002D

  6  4  0  0  0  0            999 V2000
    1.5860    4.4300    0.0000 Cl  0  5
    3.1350    1.3100    0.0000 N   0  3
    2.2690    1.8100    0.0000 N   0  0
    0.5370    1.8100    0.0000 N   0  0
    1.4030    0.3100    0.0000 N   0  0
    1.4030    1.3100    0.0000 C   0  0
  2  3  1  0
  3  6  2  0
  4  6  1  0
  5  6  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05383

> <Synonyms>
pimagedine HCl

> <Origin>
Drug

> <PreferredName>
pimagedine HCl

> <Canonical_Smiles>
[Cl-].NC(=N[NH3+])N

> <MMDid>
38723

> <Molecular_Formula>
CH7ClN4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
110.03592371

$$$$

  SciTegic01210911003D

 21 24  0  0  1  0            999 V2000
   42.0500   24.8530   49.7300 O   0  0
   42.8870   29.3040   40.2590 O   0  0
   43.8770   25.9740   46.7720 C   0  0  2  0  0  0
   42.7180   25.1280   47.3130 C   0  0  2  0  0  0
   44.1040   25.8450   45.2690 C   0  0  2  0  0  0
   42.7780   26.2340   44.6030 C   0  0  1  0  0  0
   42.8130   26.1920   43.0680 C   0  0  2  0  0  0
   41.4240   25.5470   46.6200 C   0  0
   41.5450   25.4390   45.0910 C   0  0
   42.8350   25.6050   48.7970 C   0  0  2  0  0  0
   45.0460   25.6960   47.7180 C   0  0
   45.3040   26.6680   44.7930 C   0  0
   44.3570   25.6080   49.0930 C   0  0
   44.0840   26.9450   42.6110 C   0  0
   45.3840   26.6020   43.2730 C   0  0
   42.9890   23.6170   47.1760 C   0  0
   41.5460   26.8740   42.4970 C   0  0
   42.9330   24.7400   42.5630 C   0  0
   41.7170   27.3950   41.0640 C   0  0
   44.0610   27.9150   41.6670 C   0  0
   42.8780   28.3080   40.9400 C   0  0
  1 10  1  0
  2 21  2  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  4  8  1  0
  4 10  1  0
  4 16  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  6  9  1  0
  7 14  1  0
  7 17  1  0
  7 18  1  0
  8  9  1  0
 10 13  1  0
 11 13  1  0
 12 15  1  0
 14 15  1  0
 14 20  2  0
 17 19  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05388

> <Synonyms>
testosterone patch

> <Origin>
Drug

> <PreferredName>
testosterone patch

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

> <MMDid>
38724

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210911002D

 35 33  0  0  0  0            999 V2000
   13.5270    1.9030    0.0000 O   0  5
   12.6610    0.4030    0.0000 O   0  0
    0.9520    5.7090    0.0000 O   0  5
   10.9290    1.4030    0.0000 N   0  3
    1.8180    6.2090    0.0000 N   0  3
   10.0630    0.9030    0.0000 C   0  0
    9.1970    1.4030    0.0000 C   0  0
    8.3310    0.9030    0.0000 C   0  0
   11.7950    1.9030    0.0000 C   0  0
    7.4650    1.4030    0.0000 C   0  0
   10.4290    2.2690    0.0000 C   0  0
   11.4290    0.5370    0.0000 C   0  0
    6.5990    0.9030    0.0000 C   0  0
    5.7330    1.4030    0.0000 C   0  0
    4.8670    0.9030    0.0000 C   0  0
    4.0010    1.4030    0.0000 C   0  0
    5.2820    6.2090    0.0000 C   0  0
    4.4160    6.7090    0.0000 C   0  0
    6.1480    6.7090    0.0000 C   0  0
   12.6610    1.4030    0.0000 C   0  0
    3.5500    6.2090    0.0000 C   0  0
    7.0140    6.2090    0.0000 C   0  0
    2.6840    6.7090    0.0000 C   0  0
    7.8800    6.7090    0.0000 C   0  0
    3.1350    0.9030    0.0000 C   0  0
    8.7460    6.2090    0.0000 C   0  0
    9.6120    6.7090    0.0000 C   0  0
    2.2690    1.4030    0.0000 C   0  0
   10.4780    6.2090    0.0000 C   0  0
    2.3180    5.3430    0.0000 C   0  0
    1.3180    7.0750    0.0000 C   0  0
    1.4030    0.9030    0.0000 C   0  0
   11.3440    6.7090    0.0000 C   0  0
    0.5370    1.4030    0.0000 C   0  0
   12.2100    6.2090    0.0000 C   0  0
  1 20  1  0
  2 20  2  0
  3  5  1  0
  4  6  1  0
  4  9  1  0
  4 11  1  0
  4 12  1  0
  5 23  1  0
  5 30  1  0
  5 31  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  9 20  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 25  1  0
 17 18  1  0
 17 19  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  1  0
 24 26  1  0
 25 28  1  0
 26 27  1  0
 27 29  1  0
 28 32  1  0
 29 33  1  0
 32 34  1  0
 33 35  1  0
M  CHG  4   1  -1   3  -1   4   1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05398

> <Synonyms>
C31G

> <Origin>
Drug

> <PreferredName>
C31G

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](C)(C)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]

> <MMDid>
38725

> <Molecular_Formula>
C30H64N2O3

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.491693

$$$$

  SciTegic01210911002D

138150  0  0  1  0            999 V2000
   18.6000    5.1000    0.0000 O   0  0
   13.8900   -0.8770    0.0000 O   0  0
   11.4640   -1.0860    0.0000 O   0  0
   12.6690   -1.5350    0.0000 O   0  0
   19.2390    4.3720    0.0000 O   0  0
   17.7280    6.5970    0.0000 O   0  0
   20.3280    6.1070    0.0000 O   0  0
   12.3190   -2.5930    0.0000 O   0  0
   20.3200    8.1070    0.0000 O   0  0
    9.7250   -2.0730    0.0000 O   0  0
   18.5850    9.1000    0.0000 O   0  0
    9.7090   -4.0730    0.0000 O   0  0
   11.4340   -5.0860    0.0000 O   0  0
   21.1880    7.6100    0.0000 O   0  0
   16.8520    9.0930    0.0000 O   0  0
   15.9920    7.5900    0.0000 O   0  0
   21.1810    9.6100    0.0000 O   0  0
    8.8470   -3.5660    0.0000 O   0  0
   22.0640    5.1130    0.0000 O   0  0
   23.7920    6.1200    0.0000 O   0  0
   18.5850    9.1000    0.0000 O   0  0
    8.0010   -1.0590    0.0000 O   0  0
   23.7840    8.1200    0.0000 O   0  0
   18.5770   11.1000    0.0000 O   0  0
    6.2610   -2.0460    0.0000 O   0  0
    6.2450   -4.0460    0.0000 O   0  0
   20.3050   12.1070    0.0000 O   0  0
   13.1660   -5.0990    0.0000 O   0  0
   22.9130    9.6170    0.0000 O   0  0
   14.0200   -6.6060    0.0000 O   0  0
    5.3910   -2.5390    0.0000 O   0  0
    4.5060   -5.0330    0.0000 O   0  0
   14.8740   -8.1130    0.0000 O   0  0
    2.7810   -4.0190    0.0000 O   0  0
    2.7970   -2.0190    0.0000 O   0  0
    2.0000   -0.4250    0.0000 O   0  0
   15.7290   -9.6190    0.0000 O   0  0
    4.5670   -0.7540    0.0000 O   0  0
    4.2700    0.8170    0.0000 O   0  0
   17.4610   -9.6330    0.0000 O   0  0
    2.4620    2.0220    0.0000 O   0  0
   19.1930   -9.6460    0.0000 O   0  0
   20.9720   -9.7530    0.0000 O   0  0
   19.4040  -11.8110    0.0000 O   0  0
   21.5280  -12.2800    0.0000 O   0  0
   23.0440   -9.4940    0.0000 O   0  0
   14.9920    1.9560    0.0000 C   0  0  2  0  0  0
   14.9920    2.9560    0.0000 C   0  0  1  0  0  0
   15.8860    3.4900    0.0000 C   0  0  2  0  0  0
   14.1260    1.4560    0.0000 C   0  0  1  0  0  0
   16.7920    2.9760    0.0000 C   0  0  1  0  0  0
   15.8860    1.4210    0.0000 C   0  0
   13.2600    1.9560    0.0000 C   0  0
   16.7920    1.9350    0.0000 C   0  0
   12.3500    1.4490    0.0000 C   0  0  1  0  0  0
   17.7360    3.5120    0.0000 C   0  0  2  0  0  0
   14.1420    0.4140    0.0000 C   0  0
   14.1260    3.4560    0.0000 C   0  0
   12.3420    0.4070    0.0000 C   0  0  1  0  0  0
   15.8610    4.5750    0.0000 C   0  0
   13.2440   -0.1140    0.0000 C   0  0  2  0  0  0
   15.3340    1.0160    0.0000 C   0  0
   13.2600    2.9560    0.0000 C   0  0
   17.7360    4.5970    0.0000 C   0  0  2  0  0  0
   15.0160    3.9840    0.0000 C   0  0
   14.7690    0.6900    0.0000 C   0  0
   16.7920    5.1320    0.0000 C   0  0
   11.4230    2.0130    0.0000 C   0  0
   11.4070   -0.1420    0.0000 C   0  0
   10.4750    1.4850    0.0000 C   0  0
   10.4670    0.4000    0.0000 C   0  0
   18.2330    2.6440    0.0000 C   0  0
   12.3340   -0.5930    0.0000 C   0  0
   18.7360    3.5080    0.0000 C   0  0
    9.4750    1.4960    0.0000 C   0  0
    9.9850    2.3570    0.0000 C   0  0
   18.5960    6.1000    0.0000 C   0  0  2  0  0  0
   19.4600    6.6030    0.0000 C   0  0  1  0  0  0
   11.4570   -2.0860    0.0000 C   0  0  2  0  0  0
   19.4560    7.6030    0.0000 C   0  0  2  0  0  0
   10.5870   -2.5790    0.0000 C   0  0  1  0  0  0
   17.7240    7.5970    0.0000 C   0  0  1  0  0  0
   18.5880    8.1000    0.0000 C   0  0  1  0  0  0
   10.5790   -3.5790    0.0000 C   0  0  2  0  0  0
   12.3110   -3.5930    0.0000 C   0  0  1  0  0  0
   11.4410   -4.0860    0.0000 C   0  0  2  0  0  0
   21.1920    6.6100    0.0000 C   0  0  1  0  0  0
   16.8560    8.0930    0.0000 C   0  0
   20.3170    9.1070    0.0000 C   0  0  2  0  0  0
   13.1730   -4.0990    0.0000 C   0  0
   22.0600    6.1130    0.0000 C   0  0  1  0  0  0
    8.8550   -2.5660    0.0000 C   0  0  2  0  0  0
   22.9240    6.6170    0.0000 C   0  0  2  0  0  0
   19.4490    9.6030    0.0000 C   0  0  1  0  0  0
   22.0520    8.1130    0.0000 C   0  0  1  0  0  0
    7.9930   -2.0590    0.0000 C   0  0  1  0  0  0
   22.9200    7.6170    0.0000 C   0  0  2  0  0  0
   19.4450   10.6030    0.0000 C   0  0  2  0  0  0
    7.1230   -2.5530    0.0000 C   0  0  1  0  0  0
   12.2960   -5.5930    0.0000 C   0  0
   21.1770   10.6100    0.0000 C   0  0
    7.9770   -4.0590    0.0000 C   0  0  2  0  0  0
   20.3090   11.1070    0.0000 C   0  0  1  0  0  0
    7.1150   -3.5530    0.0000 C   0  0  2  0  0  0
   22.0490    9.1130    0.0000 C   0  0
   12.2880   -6.5930    0.0000 C   0  0
    7.9700   -5.0590    0.0000 C   0  0
   13.1500   -7.0990    0.0000 C   0  0
    5.3830   -3.5390    0.0000 C   0  0  2  0  0  0
   13.1420   -8.0990    0.0000 C   0  0
    4.5130   -4.0330    0.0000 C   0  0  1  0  0  0
   14.0050   -8.6060    0.0000 C   0  0
    3.6510   -3.5260    0.0000 C   0  0  2  0  0  0
    4.5290   -2.0330    0.0000 C   0  0
    3.6590   -2.5260    0.0000 C   0  0  1  0  0  0
   13.9970   -9.6060    0.0000 C   0  0
   14.8590  -10.1120    0.0000 C   0  0
   13.1270  -10.0990    0.0000 C   0  0
   15.7370   -8.6190    0.0000 C   0  0
    2.8040   -1.0190    0.0000 C   0  0  2  0  0  0
   14.8510  -11.1120    0.0000 C   0  0
    3.6180   -0.4380    0.0000 C   0  0  1  0  0  0
   16.6060   -8.1260    0.0000 C   0  0
    3.3160    0.5160    0.0000 C   0  0  1  0  0  0
    2.3160    0.5230    0.0000 C   0  0
   17.4690   -8.6330    0.0000 C   0  0
    3.3240    1.5160    0.0000 C   0  0
   18.3380   -8.1390    0.0000 C   0  0
   19.2010   -8.6460    0.0000 C   0  0
   20.0700   -8.1530    0.0000 C   0  0
   20.9330   -8.6590    0.0000 C   0  0
   20.0780   -7.1530    0.0000 C   0  0
   20.0550  -10.1530    0.0000 C   0  0  2  0  0  0
   20.1520  -11.1480    0.0000 C   0  0  1  0  0  0
   21.8020   -8.1660    0.0000 C   0  0
   21.1280  -11.3630    0.0000 C   0  0  2  0  0  0
   21.6350  -10.5010    0.0000 C   0  0  2  0  0  0
   22.6300  -10.4040    0.0000 C   0  0
 64  1  1  6
 77  1  1  6
 61  2  1  1
  3 73  1  0
 79  3  1  6
  4 73  2  0
  5 74  2  0
  6 77  1  0
  6 82  1  0
 78  7  1  1
 87  7  1  1
  8 79  1  0
  8 85  1  0
 80  9  1  6
 89  9  1  1
 81 10  1  1
 92 10  1  6
 83 11  1  1
 84 12  1  6
 86 13  1  6
 13100  1  0
 14 87  1  0
 14 95  1  0
 15 88  1  0
 16 88  2  0
 17 89  1  0
 17101  1  0
 18 92  1  0
 18102  1  0
 91 19  1  1
 93 20  1  6
 94 21  1  6
 96 22  1  1
 97 23  1  6
 98 24  1  1
 99 25  1  1
104 26  1  6
109 26  1  1
103 27  1  6
 28100  2  0
 29105  1  0
 30108  1  0
 31109  1  0
 31114  1  0
111 32  1  6
 33112  1  0
 33119  1  0
113 34  1  1
115 35  1  6
120 35  1  6
 36120  1  0
 36125  1  0
 37119  2  0
122 38  1  1
124 39  1  1
 40126  1  0
 41127  1  0
 42129  1  0
133 42  1  6
 43133  1  0
 43137  1  0
134 44  1  1
136 45  1  6
 46138  1  0
 47 48  1  0
 47 50  1  0
 47 52  1  1
 47 62  1  6
 48 49  1  0
 48 58  1  6
 49 51  1  0
 49 60  1  1
 49 65  1  6
 50 53  1  0
 50 57  1  6
 50 66  1  1
 51 54  1  6
 51 56  1  0
 52 54  1  0
 53 55  1  0
 53 63  2  0
 55 59  1  0
 55 68  1  1
 56 64  1  0
 56 72  1  6
 56 74  1  1
 57 61  1  0
 58 63  1  0
 59 61  1  0
 59 69  1  1
 59 73  1  6
 60 67  1  0
 64 67  1  0
 68 70  1  0
 69 71  1  0
 70 71  1  0
 70 75  1  0
 70 76  1  0
 77 78  1  0
 78 80  1  0
 79 81  1  0
 80 83  1  0
 81 84  1  0
 82 83  1  0
 82 88  1  6
 84 86  1  0
 85 86  1  0
 85 90  1  6
 87 91  1  0
 89 94  1  0
 91 93  1  0
 92 96  1  0
 93 97  1  0
 94 98  1  0
 95 97  1  0
 95105  1  6
 96 99  1  0
 98103  1  0
 99104  1  0
100106  1  0
101103  1  0
102104  1  0
102107  1  1
106108  1  0
108110  1  0
109111  1  0
110112  1  0
111113  1  0
112116  1  0
113115  1  0
114115  1  0
116117  1  0
116118  1  0
117121  1  0
119123  1  0
120122  1  0
122124  1  0
123126  1  0
124125  1  0
124127  1  6
126128  1  0
128129  1  0
129130  1  0
130131  1  0
130132  1  0
131135  1  0
133134  1  0
134136  1  0
136137  1  0
137138  1  1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05400

> <Synonyms>
QS-21

> <Origin>
Drug

> <PreferredName>
QS-21

> <Canonical_Smiles>
CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]9O[C@H](
CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]3O)[C@H](O[C@@H]%10O[C@@H](C)[C@H](O[C@@H]%11OC[C@@H](O[C@@H]%12OC[C@](O)(CO)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H]%1
0O)[C@H]1O)C(C)CC)O[C@@H]%13O[C@@H](CO)[C@H](O)[C@H]%13O

> <MMDid>
38726

> <Molecular_Formula>
C92H148O46

> <H_Count>
148

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
92

> <N_Count>
0

> <O_Count>
46

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1988.92419

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    8.3920   -4.9190    0.0000 S   0  0
    2.8120    4.7460    0.0000 S   0  0
    7.7350    2.7920    0.0000 O   0  0
   11.5450   -0.7810    0.0000 O   0  0
   10.0450   -1.6470    0.0000 O   0  0
    2.0210   -0.0880    0.0000 O   0  0
   12.0450   -1.6470    0.0000 O   0  0
    6.8470   -0.5220    0.0000 N   0  0
    5.8470    1.2100    0.0000 N   0  0
    2.6580   -1.7860    0.0000 N   0  0
    8.2130    0.8440    0.0000 C   0  0  2  0  0  0
   10.0450    0.0850    0.0000 C   0  0  2  0  0  0
    8.4720    1.8100    0.0000 C   0  0  2  0  0  0
   10.3040    1.0510    0.0000 C   0  0
    5.8470   -0.5220    0.0000 C   0  0
    5.3470    0.3440    0.0000 C   0  0
    5.3400   -1.4320    0.0000 C   0  0
    4.3050    0.3600    0.0000 C   0  0
    7.1510   -1.4690    0.0000 C   0  0
    7.9540   -0.1220    0.0000 C   0  0
    5.1800    1.9470    0.0000 C   0  0
    6.3470   -2.0520    0.0000 C   0  0
    4.2980   -1.4400    0.0000 C   0  0
    4.2720    1.5420    0.0000 C   0  0
    3.7770   -0.5380    0.0000 C   0  0
   10.5450   -0.7810    0.0000 C   0  0
    3.6030   -2.2080    0.0000 C   0  0
    8.1030   -1.8760    0.0000 C   0  0
    2.7650   -0.7560    0.0000 C   0  0
    6.4380   -3.0840    0.0000 C   0  0
    5.3030    2.9750    0.0000 C   0  0
    3.4240    2.1360    0.0000 C   0  0
    7.3800   -3.5130    0.0000 C   0  0
    8.2190   -2.9050    0.0000 C   0  0
    3.5240    3.1670    0.0000 C   0  0
    4.4690    3.5890    0.0000 C   0  0
    7.4800   -4.5080    0.0000 C   0  0
    2.7120    3.7510    0.0000 C   0  0
   13.0450   -1.6470    0.0000 C   0  0
    8.4920   -5.9140    0.0000 C   0  0
    2.0000    5.3300    0.0000 C   0  0
    9.4030   -6.3250    0.0000 C   0  0
    2.1000    6.3250    0.0000 C   0  0
  1 37  1  0
  1 40  1  0
  2 38  1  0
  2 41  1  0
  3 11  1  0
  3 13  1  0
  4  7  1  0
  4 26  1  0
  5 26  2  0
  6 29  2  0
  7 39  1  0
 11  8  1  1
  8 15  1  0
  8 19  1  0
 13  9  1  1
  9 16  1  0
  9 21  1  0
 10 27  1  0
 10 29  1  0
 11 12  1  0
 11 20  1  6
 12 14  1  0
 12 26  1  6
 13 14  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  2  0
 19 22  2  0
 19 28  1  0
 21 24  2  0
 21 31  1  0
 22 30  1  0
 23 25  1  0
 23 27  1  0
 24 32  1  0
 25 29  1  0
 28 34  2  0
 30 33  2  0
 31 36  2  0
 32 35  2  0
 33 34  1  0
 33 37  1  0
 35 36  1  0
 35 38  1  0
 40 42  1  0
 41 43  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05403

> <Synonyms>
CEP-1347

> <Origin>
Drug

> <PreferredName>
CEP-1347

> <Canonical_Smiles>
CCSCc1ccc2c(c1)c3c4C(=O)NCc4c5c6cc(CSCC)ccc6n7c5c3n2[C@@H]8C[C@H](C(=O)OOC)[C@]7(C)O8

> <MMDid>
38727

> <Molecular_Formula>
C33H33N3O5S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
615.186164

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    5.4640   -0.2500    0.0000 O   0  0
    2.8660   -3.7500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 O   0  0
    7.1960    3.7500    0.0000 O   0  0
    2.0000   -5.2500    0.0000 O   0  5
    3.7320   -5.2500    0.0000 O   0  0
    5.4640    3.7500    0.0000 N   0  0
    2.8660   -4.7500    0.0000 N   0  3
    3.7320   -2.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    4.5980   -0.7500    0.0000 C   0  0
    5.4640    0.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    6.3300    1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    6.3300    2.2500    0.0000 C   0  0
    4.5980    2.2500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    6.3300    5.2500    0.0000 C   0  0
  1 12  1  0
  1 13  1  0
  2  8  1  0
  2 11  1  0
  3 12  2  0
  4 19  2  0
  5  8  1  0
  6  8  2  0
  7 14  1  0
  7 19  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
M  CHG  2   5  -1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05409

> <Synonyms>
NCX 701

> <Origin>
Drug

> <PreferredName>
NCX 701

> <Canonical_Smiles>
CC(=O)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])cc1

> <MMDid>
38728

> <Molecular_Formula>
C12H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.085188

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    3.7200    0.9710    0.0000 O   0  0
    2.5370   -4.7620    0.0000 O   0  0
   10.6650   -3.7620    0.0000 O   0  0
    3.6740    3.6160    0.0000 N   0  0
    6.0810   -2.9570    0.0000 N   0  0
    3.0060    4.3600    0.0000 C   0  0
    4.6520    3.8220    0.0000 C   0  0
    3.3170    5.3110    0.0000 C   0  0
    4.9630    4.7730    0.0000 C   0  0
    4.2950    5.5170    0.0000 C   0  0
    3.3630    2.6660    0.0000 C   0  0
    4.0310    1.9210    0.0000 C   0  0
    6.6650   -3.7620    0.0000 C   0  0
    5.1350   -3.2620    0.0000 C   0  0
    6.0810   -4.5660    0.0000 C   0  0
    5.1350   -4.2620    0.0000 C   0  0
    6.3920   -2.0060    0.0000 C   0  0
    5.7240   -1.2620    0.0000 C   0  0
    7.6650   -3.7620    0.0000 C   0  0
    4.2690   -2.7620    0.0000 C   0  0
    4.2690   -4.7620    0.0000 C   0  0
    6.3920   -5.5170    0.0000 C   0  0
    4.3880    0.2260    0.0000 C   0  0
    4.7460   -1.4680    0.0000 C   0  0
    6.0350   -0.3120    0.0000 C   0  0
    3.4030   -4.2620    0.0000 C   0  0
    3.4030   -3.2620    0.0000 C   0  0
    4.0780   -0.7240    0.0000 C   0  0
    5.3670    0.4330    0.0000 C   0  0
    8.1650   -2.8960    0.0000 C   0  0
    8.1650   -4.6280    0.0000 C   0  0
    9.1650   -2.8960    0.0000 C   0  0
    9.1650   -4.6280    0.0000 C   0  0
    9.6650   -3.7620    0.0000 C   0  0
  1 12  1  0
  1 23  1  0
  2 26  1  0
  3 34  1  0
  4  6  1  0
  4  7  1  0
  4 11  1  0
  5 13  1  0
  5 14  1  0
  5 17  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
 13 15  2  0
 13 19  1  0
 14 16  2  0
 14 20  1  0
 15 16  1  0
 15 22  1  0
 16 21  1  0
 17 18  1  0
 18 24  2  0
 18 25  1  0
 19 30  2  0
 19 31  1  0
 20 27  2  0
 21 26  2  0
 23 28  2  0
 23 29  1  0
 24 28  1  0
 25 29  2  0
 26 27  1  0
 30 32  1  0
 31 33  2  0
 32 34  2  0
 33 34  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05414

> <Synonyms>
ERA-923

> <Origin>
Drug

> <PreferredName>
ERA-923

> <Canonical_Smiles>
Cc1c(c2ccc(O)cc2)n(Cc3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc15

> <MMDid>
38729

> <Molecular_Formula>
C29H32N2O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.241293

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    6.8000   -1.2210    0.0000 S   0  0
    5.5270    0.4350    0.0000 S   0  0
    7.6090   -6.8090    0.0000 F   0  0
    8.6090   -5.8090    0.0000 F   0  0
    6.6090   -5.8090    0.0000 F   0  0
    3.1760    3.6710    0.0000 O   0  0
    3.4010    6.3070    0.0000 O   0  0
    2.0000    5.2890    0.0000 O   0  0
    8.4180   -1.2210    0.0000 N   0  0
    7.1090   -0.2700    0.0000 C   0  0
    6.5210    0.5390    0.0000 C   0  0
    8.1090   -0.2700    0.0000 C   0  0
    7.6090   -1.8090    0.0000 C   0  0
    7.6090   -2.8090    0.0000 C   0  0
    4.9390    1.2440    0.0000 C   0  0
    3.3570    1.9480    0.0000 C   0  0
    3.9440    1.1390    0.0000 C   0  0
    8.4750   -3.3090    0.0000 C   0  0
    6.7430   -3.3090    0.0000 C   0  0
    3.7630    2.8620    0.0000 C   0  0
    7.6090   -4.8090    0.0000 C   0  0
    8.6970    0.5390    0.0000 C   0  0
    5.3460    2.1570    0.0000 C   0  0
    8.4750   -4.3090    0.0000 C   0  0
    6.7430   -4.3090    0.0000 C   0  0
    4.7580    2.9660    0.0000 C   0  0
    2.3620    1.8440    0.0000 C   0  0
    7.6090   -5.8090    0.0000 C   0  0
    3.5820    4.5840    0.0000 C   0  0
    2.9940    5.3930    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  2 11  1  0
  2 15  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
  6 20  1  0
  6 29  1  0
  7 30  1  0
  8 30  2  0
  9 12  1  0
  9 13  2  0
 10 11  1  0
 10 12  2  0
 12 22  1  0
 13 14  1  0
 14 18  2  0
 14 19  1  0
 15 17  1  0
 15 23  2  0
 16 17  2  0
 16 20  1  0
 16 27  1  0
 18 24  1  0
 19 25  2  0
 20 26  2  0
 21 24  2  0
 21 25  1  0
 21 28  1  0
 23 26  1  0
 29 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05416

> <Synonyms>
GW 501516

> <Origin>
Drug

> <PreferredName>
GW 501516

> <Canonical_Smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(=O)O

> <MMDid>
38730

> <Molecular_Formula>
C21H18F3NO3S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.0680206

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
   10.6420   -5.2770    0.0000 Cl  0  0
   12.3850   -4.2970    0.0000 F   0  0
    2.0000    4.7770    0.0000 O   0  0
    5.4640    0.7770    0.0000 O   0  0
    4.5980    0.2770    0.0000 O   0  0
    3.7320    3.7770    0.0000 N   0  0
    5.4640   -1.2230    0.0000 N   0  0
    8.9450   -2.2570    0.0000 N   0  0
    8.9560    0.8120    0.0000 N   0  0
    9.8620   -0.7440    0.0000 N   0  0
    4.5980    3.2770    0.0000 C   0  0
    2.8660    3.2770    0.0000 C   0  0
    3.7320    4.7770    0.0000 C   0  0
    4.5980    2.2770    0.0000 C   0  0
    2.0000    3.7770    0.0000 C   0  0
    2.8660    5.2770    0.0000 C   0  0
    5.4640    1.7770    0.0000 C   0  0
    6.3300    0.2770    0.0000 C   0  0
    6.3300   -0.7230    0.0000 C   0  0
    8.0620   -0.7230    0.0000 C   0  0
    7.1960    0.7770    0.0000 C   0  0
    8.0620    0.2770    0.0000 C   0  0
    7.1960   -1.2230    0.0000 C   0  0
    8.9560   -1.2580    0.0000 C   0  0
    9.8050   -2.7670    0.0000 C   0  0
    9.8620    0.2980    0.0000 C   0  0
    4.5980   -0.7230    0.0000 C   0  0
    9.7930   -3.7670    0.0000 C   0  0
   10.6760   -2.2770    0.0000 C   0  0
   10.6530   -4.2770    0.0000 C   0  0
   11.5370   -2.7870    0.0000 C   0  0
    3.7320   -1.2230    0.0000 C   0  0
   11.5250   -3.7870    0.0000 C   0  0
    2.8660   -0.7230    0.0000 C   0  0
  1 30  1  0
  2 33  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 27  2  0
  6 11  1  0
  6 12  1  0
  6 13  1  0
  7 19  1  0
  7 27  1  0
  8 24  1  0
  8 25  1  0
  9 22  2  0
  9 26  1  0
 10 24  1  0
 10 26  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 18 21  2  0
 19 23  2  0
 20 22  1  0
 20 23  1  0
 20 24  2  0
 21 22  1  0
 25 28  2  0
 25 29  1  0
 27 32  1  0
 28 30  1  0
 29 31  2  0
 30 33  2  0
 31 33  1  0
 32 34  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05424

> <Synonyms>
CI-1033

> <Origin>
Drug

> <PreferredName>
CI-1033

> <Canonical_Smiles>
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

> <MMDid>
38731

> <Molecular_Formula>
C24H25ClFN5O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.16299591

$$$$

  SciTegic01210911002D

 48 49  0  0  1  0            999 V2000
    7.1960    3.2500    0.0000 O   0  0
    7.1960    4.2500    0.0000 O   0  0
    8.0620   -0.2500    0.0000 O   0  0
    8.0620   -1.2500    0.0000 O   0  0
    5.4640   -5.7500    0.0000 O   0  0
    4.5980   -1.2500    0.0000 O   0  0
    7.1960   10.2500    0.0000 O   0  0
    5.4640   -4.7500    0.0000 O   0  0
    4.5980   -7.2500    0.0000 O   0  0
    2.8660  -10.2500    0.0000 O   0  0
    8.9280    4.2500    0.0000 N   0  0
    8.0620    1.7500    0.0000 N   0  0
    8.9280    6.2500    0.0000 N   0  0
    6.3300   -0.2500    0.0000 N   0  0
    3.7320   -4.7500    0.0000 N   0  0
    5.4640   -2.7500    0.0000 N   0  0
    9.7940    2.7500    0.0000 C   0  0
   10.6600    3.2500    0.0000 C   0  0
    8.9280    3.2500    0.0000 C   0  0  1  0  0  0
   11.5260    2.7500    0.0000 C   0  0
   10.6600    4.2500    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
    8.0620    5.7500    0.0000 C   0  0  2  0  0  0
    8.0620    4.7500    0.0000 C   0  0
    7.1960    6.2500    0.0000 C   0  0
    7.1960    1.2500    0.0000 C   0  0
    7.1960    7.2500    0.0000 C   0  0
    7.1960    0.2500    0.0000 C   0  0
    6.3300   -1.2500    0.0000 C   0  0  2  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  1  0  0  0
    8.0620    7.7500    0.0000 C   0  0
    6.3300    7.7500    0.0000 C   0  0
    2.8660   -6.2500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    7.1960   -1.7500    0.0000 C   0  0
    2.8660   -7.2500    0.0000 C   0  0
    8.0620    8.7500    0.0000 C   0  0
    6.3300    8.7500    0.0000 C   0  0
    4.5980   -3.2500    0.0000 C   0  0
    4.5980   -4.2500    0.0000 C   0  0
    7.1960    9.2500    0.0000 C   0  0
    4.5980   -6.2500    0.0000 C   0  0
    3.7320   -7.7500    0.0000 C   0  0
    2.0000   -7.7500    0.0000 C   0  0
    3.7320   -8.7500    0.0000 C   0  0
    2.0000   -8.7500    0.0000 C   0  0
    2.8660   -9.2500    0.0000 C   0  0
    6.3300   -6.2500    0.0000 C   0  0
  1 22  2  0
  2 24  2  0
  3 28  2  0
  4 35  1  0
  5 42  1  0
  5 48  1  0
  6 34  2  0
  7 41  1  0
  8 40  2  0
  9 42  2  0
 10 47  1  0
 19 11  1  1
 11 24  1  0
 12 22  1  0
 12 26  1  0
 23 13  1  6
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 40  1  0
 16 34  1  0
 16 39  1  0
 17 18  1  0
 19 17  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 23 24  1  0
 23 25  1  0
 25 27  1  0
 26 28  1  0
 27 31  2  0
 27 32  1  0
 29 34  1  0
 29 35  1  1
 30 33  1  6
 30 42  1  0
 31 37  1  0
 32 38  2  0
 33 36  1  0
 36 43  2  0
 36 44  1  0
 37 41  2  0
 38 41  1  0
 39 40  1  0
 43 45  1  0
 44 46  2  0
 45 47  2  0
 46 47  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05426

> <Synonyms>
talactoferrin alpha

> <Origin>
Drug

> <PreferredName>
talactoferrin alpha

> <Canonical_Smiles>
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccc(O)cc2

> <MMDid>
38732

> <Molecular_Formula>
C32H44N6O10

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.311894

$$$$

  SciTegic01210911002D

 72 73  0  0  0  0            999 V2000
    8.0690   -5.6840    0.0000 Gd  0  1
   15.3550   -5.1680    0.0000 O   0  0
    2.5070   -5.4340    0.0000 O   0  0
    9.8990    0.7840    0.0000 O   0  0
    7.8810    0.7840    0.0000 O   0  0
   12.3990    1.6500    0.0000 O   0  0
    8.3810    3.3820    0.0000 O   0  0
   14.3990    3.3820    0.0000 O   0  0
    7.8810    5.9800    0.0000 O   0  0
   16.8990    4.2480    0.0000 O   0  0
    8.3810    8.5790    0.0000 O   0  0
    7.2030   -6.1840    0.0000 O   0  5
    8.2430   -4.6990    0.0000 O   0  5
    6.3370   -7.6840    0.0000 O   0  0
    9.0090   -5.3420    0.0000 O   0  0
    8.9350   -6.1840    0.0000 N   0  5
   10.3240   -4.6590    0.0000 N   0  0
    7.5240   -4.6140    0.0000 N   0  0
    9.9080   -2.7270    0.0000 N   0  0
    7.8720   -2.7270    0.0000 N   0  0
    9.4440   -7.7500    0.0000 C   0  0
    8.4260   -7.7500    0.0000 C   0  0
    9.7590   -6.7820    0.0000 C   0  0
    8.1110   -6.7820    0.0000 C   0  0
   11.8900   -5.1680    0.0000 C   0  0
    5.9570   -5.1230    0.0000 C   0  0
   10.1130   -8.4940    0.0000 C   0  0
    8.1500   -8.7120    0.0000 C   0  0
   10.9390   -5.4720    0.0000 C   0  0
    6.9310   -5.4720    0.0000 C   0  0
   10.7270   -6.4680    0.0000 C   0  0
    7.1430   -6.4680    0.0000 C   0  0
   12.7560   -5.6680    0.0000 C   0  0
    5.1390   -5.6990    0.0000 C   0  0
   11.8900   -4.1500    0.0000 C   0  0
    5.9570   -4.1050    0.0000 C   0  0
   13.6220   -5.1680    0.0000 C   0  0
    4.2320   -5.2790    0.0000 C   0  0
   10.9220   -3.8360    0.0000 C   0  0
    6.9250   -3.7900    0.0000 C   0  0
    9.8040   -9.4450    0.0000 C   0  0
    8.8450   -9.4310    0.0000 C   0  0
   12.6340   -3.4810    0.0000 C   0  0
    5.2140   -3.4360    0.0000 C   0  0
   14.4880   -5.6680    0.0000 C   0  0
    3.4140   -5.8550    0.0000 C   0  0
   10.6080   -2.8670    0.0000 C   0  0
    7.1370   -2.7940    0.0000 C   0  0
    9.3990   -1.8450    0.0000 C   0  0
    8.3810   -1.8450    0.0000 C   0  0
    9.9080   -0.9630    0.0000 C   0  0
    7.8720   -0.9630    0.0000 C   0  0
    9.3990   -0.0820    0.0000 C   0  0
    8.3810   -0.0820    0.0000 C   0  0
   10.8990    0.7840    0.0000 C   0  0
    8.3810    1.6500    0.0000 C   0  0
   11.3990    1.6500    0.0000 C   0  0
    7.8810    2.5160    0.0000 C   0  0
   12.8990    2.5160    0.0000 C   0  0
    7.8810    4.2480    0.0000 C   0  0
   13.8990    2.5160    0.0000 C   0  0
    8.3810    5.1140    0.0000 C   0  0
   15.3990    3.3820    0.0000 C   0  0
    8.3810    6.8460    0.0000 C   0  0
   15.8990    4.2480    0.0000 C   0  0
    7.8810    7.7120    0.0000 C   0  0
   17.3990    5.1140    0.0000 C   0  0
    7.8810    9.4450    0.0000 C   0  0
    7.3770   -8.1680    0.0000 C   0  0
    9.3560   -3.3720    0.0000 C   0  0
    7.2030   -7.1840    0.0000 C   0  0
    9.1820   -4.3570    0.0000 C   0  0
  2 45  1  0
  3 46  1  0
  4 53  1  0
  4 55  1  0
  5 54  1  0
  5 56  1  0
  6 57  1  0
  6 59  1  0
  7 58  1  0
  7 60  1  0
  8 61  1  0
  8 63  1  0
  9 62  1  0
  9 64  1  0
 10 65  1  0
 10 67  1  0
 11 66  1  0
 11 68  1  0
 12 71  1  0
 13 72  1  0
 14 71  2  0
 15 72  2  0
 16 23  1  0
 16 24  1  0
 17 29  1  0
 17 39  2  0
 18 30  1  0
 18 40  2  0
 19 47  2  0
 19 49  1  0
 20 48  2  0
 20 50  1  0
 21 22  1  0
 21 23  2  0
 21 27  1  0
 22 24  2  0
 22 28  1  0
 23 31  1  0
 24 32  1  0
 25 29  1  0
 25 33  1  0
 25 35  2  0
 26 30  1  0
 26 34  1  0
 26 36  2  0
 27 41  1  0
 28 42  1  0
 29 31  2  0
 30 32  2  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 35 43  1  0
 36 40  1  0
 36 44  1  0
 37 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 49 50  1  0
 49 51  2  0
 50 52  2  0
 51 53  1  0
 52 54  1  0
 53 54  2  0
 55 57  1  0
 56 58  1  0
 59 61  1  0
 60 62  1  0
 63 65  1  0
 64 66  1  0
 69 71  1  0
 70 72  1  0
M  CHG  4   1   3  12  -1  13  -1  16  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05428

> <Synonyms>
motexafin gadolinium

> <Origin>
Drug

> <PreferredName>
motexafin gadolinium

> <Canonical_Smiles>
[Gd+3].CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1[n-]2)C(=C5C)CCCO)c(C)c3CCCO.CC(=O)[O-].CC(=O)[O-]

> <MMDid>
38733

> <Molecular_Formula>
C52H72GdN5O14

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
1

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1148.431681

$$$$

  SciTegic01210911002D

 70 70  0  0  1  0            999 V2000
   14.1240    7.4730    0.0000 O   0  0
   15.2260    8.2730    0.0000 O   0  0
   10.6600    6.4730    0.0000 O   0  0
   11.5260    2.9730    0.0000 O   0  0
    9.7940   -1.0270    0.0000 O   0  0
    8.9280   -1.5270    0.0000 O   0  0
    8.0620    1.9730    0.0000 O   0  0
    5.4640   -2.5270    0.0000 O   0  0
    6.3300   -6.0270    0.0000 O   0  0
    2.8660   -7.0270    0.0000 O   0  0
    3.7320  -10.5270    0.0000 O   0  0
   13.2580    8.9730    0.0000 N   0  0
   12.3920    6.4730    0.0000 N   0  0
   15.7620    9.9210    0.0000 N   0  0
   10.6600    4.4730    0.0000 N   0  0
    9.7940    1.9730    0.0000 N   0  0
    7.1960   -2.5270    0.0000 N   0  0
    8.0620   -0.0270    0.0000 N   0  0
    8.9280    7.4730    0.0000 N   0  0
    5.4640   -4.5270    0.0000 N   0  0
    8.0620    8.9730    0.0000 N   0  0
    7.1960    7.4730    0.0000 N   0  0
    4.5980   -7.0270    0.0000 N   0  0
    2.8660   -9.0270    0.0000 N   0  0
   14.0670    9.5610    0.0000 C   0  0  1  0  0  0
   13.7580   10.5120    0.0000 C   0  0
   12.7580   10.5120    0.0000 C   0  0
   12.4490    9.5610    0.0000 C   0  0
   13.2580    7.9730    0.0000 C   0  0
   12.3920    7.4730    0.0000 C   0  0  2  0  0  0
   15.0180    9.2520    0.0000 C   0  0
   11.5260    7.9730    0.0000 C   0  0
   11.5260    4.9730    0.0000 C   0  0  1  0  0  0
   12.3920    4.4730    0.0000 C   0  0  2  0  0  0
   10.6600    7.4730    0.0000 C   0  0
   11.5260    5.9730    0.0000 C   0  0
   12.3920    3.4730    0.0000 C   0  0
   16.7130    9.6120    0.0000 C   0  0
   13.2580    4.9730    0.0000 C   0  0
    9.7940    7.9730    0.0000 C   0  0
    9.7940    2.9730    0.0000 C   0  0  2  0  0  0
   10.6600    3.4730    0.0000 C   0  0
    7.1960   -1.5270    0.0000 C   0  0  2  0  0  0
    6.3300   -1.0270    0.0000 C   0  0  2  0  0  0
   13.2580    2.9730    0.0000 C   0  0
    8.9280    3.4730    0.0000 C   0  0
    8.9280    0.4730    0.0000 C   0  0  2  0  0  0
   17.4560   10.2810    0.0000 C   0  0
    5.4640   -1.5270    0.0000 C   0  0
    8.0620   -1.0270    0.0000 C   0  0
    8.9280    1.4730    0.0000 C   0  0
    8.0620    2.9730    0.0000 C   0  0
    6.3300   -4.0270    0.0000 C   0  0  1  0  0  0
    6.3300   -0.0270    0.0000 C   0  0
    9.7940   -0.0270    0.0000 C   0  0  1  0  0  0
    7.1960   -4.5270    0.0000 C   0  0
    6.3300   -3.0270    0.0000 C   0  0
    4.5980   -1.0270    0.0000 C   0  0
    7.1960    3.4730    0.0000 C   0  0
   10.6600    0.4730    0.0000 C   0  0
    7.1960   -5.5270    0.0000 C   0  0
    8.0620   -4.0270    0.0000 C   0  0
    8.0620    7.9730    0.0000 C   0  0
    5.4640   -5.5270    0.0000 C   0  0
    4.5980   -6.0270    0.0000 C   0  0
    3.7320   -7.5270    0.0000 C   0  0
    3.7320   -8.5270    0.0000 C   0  0
    2.0000   -8.5270    0.0000 C   0  0
    2.8660  -10.0270    0.0000 C   0  0
    2.0000  -10.5270    0.0000 C   0  0
  1 29  2  0
  2 31  2  0
  3 36  2  0
  4 42  2  0
  5 55  1  0
  6 50  2  0
  7 51  2  0
  8 57  2  0
  9 64  2  0
 10 66  2  0
 11 69  2  0
 12 25  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 36  1  0
 14 31  1  0
 14 38  1  0
 33 15  1  6
 15 42  1  0
 16 41  1  0
 16 51  1  0
 43 17  1  6
 17 57  1  0
 47 18  1  6
 18 50  1  0
 19 40  1  0
 19 63  2  0
 53 20  1  6
 20 64  1  0
 21 63  1  0
 22 63  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 26  1  0
 25 31  1  1
 26 27  1  0
 27 28  1  0
 29 30  1  0
 30 32  1  1
 32 35  1  0
 33 34  1  0
 33 36  1  0
 34 37  1  0
 34 39  1  1
 35 40  1  0
 37 45  1  0
 38 48  1  0
 41 42  1  0
 41 46  1  1
 43 44  1  0
 43 50  1  0
 44 49  1  0
 44 54  1  6
 46 52  1  0
 47 51  1  0
 47 55  1  0
 49 58  1  0
 52 59  1  0
 53 56  1  0
 53 57  1  0
 55 60  1  1
 56 61  1  0
 56 62  1  0
 64 65  1  0
 66 67  1  0
 69 70  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05434

> <Synonyms>
ABT-510

> <Origin>
Drug

> <PreferredName>
ABT-510

> <Canonical_Smiles>
CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(=O)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC

> <MMDid>
38734

> <Molecular_Formula>
C46H83N13O11

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
13

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.633502

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
    6.5480    2.2050    0.0000 Cl  0  0
    7.7090    3.4900    0.0000 Cl  0  0
    8.0320    0.8640    0.0000 O   0  0
    4.7950    0.1080    0.0000 O   0  0
    9.9200   -0.7950    0.0000 O   0  0
    9.7420    0.9280    0.0000 O   0  0
    2.0000   -3.4440    0.0000 O   0  0
    9.1930    2.1490    0.0000 O   0  0
    7.3930   -0.3920    0.0000 C   0  0  1  0  0  0
    7.3930   -1.3920    0.0000 C   0  0  2  0  0  0
    6.5270   -1.8920    0.0000 C   0  0  1  0  0  0
    5.6610   -1.3920    0.0000 C   0  0  2  0  0  0
    8.3390   -0.0870    0.0000 C   0  0
    6.5270    0.1080    0.0000 C   0  0
    8.3390   -1.6970    0.0000 C   0  0
    5.6610   -0.3920    0.0000 C   0  0  2  0  0  0
    4.7510   -1.8990    0.0000 C   0  0  1  0  0  0
    8.9230   -0.8920    0.0000 C   0  0
    6.5430   -2.9340    0.0000 C   0  0
    7.3930    0.6080    0.0000 C   0  0
    5.6450   -3.4610    0.0000 C   0  0
    4.7430   -2.9400    0.0000 C   0  0
    9.3340    0.0160    0.0000 C   0  0
    4.7590   -0.8990    0.0000 C   0  0
    3.8240   -1.3350    0.0000 C   0  0
    3.8080   -3.4900    0.0000 C   0  0
    2.8760   -1.8630    0.0000 C   0  0
    2.8680   -2.9480    0.0000 C   0  0
    8.2420    1.8420    0.0000 C   0  0
   10.9150   -0.6920    0.0000 C   0  0
    7.5000    2.5120    0.0000 C   0  0
   11.5020   -1.5020    0.0000 C   0  0
  1 31  1  0
  2 31  1  0
  3 13  1  0
  3 29  1  0
 16  4  1  1
  5 23  1  0
  5 30  1  0
  6 23  2  0
  7 28  2  0
  8 29  2  0
  9 10  1  0
  9 13  1  0
  9 14  1  6
  9 20  1  1
 10 11  1  0
 10 15  1  1
 12 11  1  1
 11 19  1  6
 12 16  1  0
 12 17  1  0
 13 18  1  0
 13 23  1  0
 14 16  1  0
 15 18  1  0
 17 22  1  0
 17 24  1  1
 17 25  1  6
 19 21  1  0
 21 22  1  0
 22 26  2  0
 25 27  2  0
 26 28  1  0
 27 28  1  0
 29 31  1  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05442

> <Synonyms>
BNP-166

> <Origin>
Drug

> <PreferredName>
BNP-166

> <Canonical_Smiles>
CCOC(=O)C1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(=O)C(Cl)Cl

> <MMDid>
38735

> <Molecular_Formula>
C24H30Cl2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.14194542

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    6.3300   -1.2500    0.0000 O   0  0
    6.3300    1.7500    0.0000 N   0  0
    4.5980   -0.2500    0.0000 N   0  0
    5.4640   -1.7500    0.0000 N   0  0
    2.0000   -1.7500    0.0000 N   0  0
    7.1960    1.2500    0.0000 C   0  0
    6.3300    2.7500    0.0000 C   0  0
    8.0620    1.7500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
    2.0000   -2.7500    0.0000 C   0  0
  1  4  1  0
  1 13  1  0
  2  6  1  0
  2  7  1  0
  2 11  1  0
  3 12  1  0
  3 14  2  0
  4 14  1  0
  5 17  2  0
  5 19  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05444

> <Synonyms>
BRX-235

> <Origin>
Drug

> <PreferredName>
BRX-235

> <Canonical_Smiles>
C(C1CONC(=N1)c2cccnc2)N3CCCCC3

> <MMDid>
38736

> <Molecular_Formula>
C14H20N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.163711

$$$$

  SciTegic01210911003D

 35 38  0  0  1  0            999 V2000
   -2.1810    5.1060    8.8990 S   0  0
    1.9750   -3.6020    9.0640 O   0  0
    4.3760   -3.8750   12.9280 O   0  0
    6.6880   -7.2840   10.0120 O   0  0
    2.1940    3.1870    9.9600 O   0  0
   -3.1970    5.5530    9.8310 O   0  0
   -2.1380    6.0520    7.7340 O   0  0
   -2.2130    3.7490    8.3920 O   0  0
    0.5040    3.5290    8.5550 N   0  0
    0.6050   -3.0350   11.0220 C   0  0  1  0  0  0
    1.8330   -3.1940   11.9650 C   0  0  1  0  0  0
    2.0730   -4.6260   12.5190 C   0  0  1  0  0  0
    2.2990   -5.6020   11.3210 C   0  0  2  0  0  0
    2.6900   -7.0570   11.7890 C   0  0  2  0  0  0
    0.7530   -1.5010   10.7170 C   0  0  1  0  0  0
    0.8420   -4.0320    9.8430 C   0  0  2  0  0  0
    1.0780   -5.4910   10.3520 C   0  0
    3.9590   -6.9880   12.7040 C   0  0  1  0  0  0
    1.6670   -2.0530   12.9910 C   0  0
    3.2850   -4.6170   13.4930 C   0  0  1  0  0  0
    1.0900   -0.9010   12.1210 C   0  0
    3.7290   -6.0410   13.9180 C   0  0
    3.0190   -8.0240   10.6070 C   0  0
   -0.7790   -3.3060   11.7010 C   0  0
   -0.3860   -0.7040    9.9940 C   0  0  1  0  0  0
    5.2620   -6.6360   11.9200 C   0  0
    1.5290   -7.7510   12.5710 C   0  0
    4.2820   -7.6510    9.7950 C   0  0
    5.5010   -7.6220   10.7480 C   0  0  2  0  0  0
   -0.0810    0.8290    9.9200 C   0  0
   -0.7070   -1.2400    8.5690 C   0  0
    1.1670    1.2540    9.0950 C   0  0
    1.3220    2.7550    9.2200 C   0  0
    0.5580    4.9820    8.6710 C   0  0
   -0.5660    5.4350    9.6280 C   0  0
  1  6  1  0
  1  7  2  0
  1  8  2  0
  1 35  1  0
  2 16  1  0
  3 20  1  0
  4 29  1  0
  5 33  2  0
  9 33  1  0
  9 34  1  0
 10 11  1  0
 10 15  1  0
 10 16  1  0
 10 24  1  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 20  1  0
 13 14  1  0
 13 17  1  0
 14 18  1  0
 14 23  1  0
 14 27  1  0
 15 21  1  0
 15 25  1  0
 16 17  1  0
 18 22  1  0
 18 26  1  0
 19 21  1  0
 20 22  1  0
 23 28  1  0
 25 30  1  0
 25 31  1  0
 26 29  1  0
 28 29  1  0
 30 32  1  0
 32 33  1  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05445

> <Synonyms>
TA-NIC

> <Origin>
Drug

> <PreferredName>
TA-NIC

> <Canonical_Smiles>
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C

> <MMDid>
38737

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210911002D

 11 11  0  0  1  0            999 V2000
    5.3120    0.4880    0.0000 S   0  0
    4.5690   -0.1810    0.0000 S   0  0
    2.8090   -0.4590    0.0000 N   0  0
    3.3090    1.0790    0.0000 N   0  0
    6.2630    0.1800    0.0000 C   0  0
    7.0060    0.8490    0.0000 C   0  0
    6.4710   -0.7990    0.0000 C   0  0
    7.9580    0.5400    0.0000 C   0  0
    3.6180    0.1280    0.0000 C   0  0
    2.0000    0.1280    0.0000 C   0  0
    2.3090    1.0790    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  2  9  1  0
  3  9  1  0
  3 10  1  0
  4  9  2  0
  4 11  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
 10 11  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05448

> <Synonyms>
PX-12

> <Origin>
Drug

> <PreferredName>
PX-12

> <Canonical_Smiles>
CCC(C)SSc1ncc[nH]1

> <MMDid>
38738

> <Molecular_Formula>
C7H12N2S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.04419

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    4.4490   -0.3510    0.0000 O   0  0
    2.6690    0.7420    0.0000 N   0  0
    6.1810   -2.3510    0.0000 N   0  0
    3.5830    1.1490    0.0000 C   0  0  1  0  0  0
    3.4780    2.1430    0.0000 C   0  0
    2.5000    2.3510    0.0000 C   0  0
    2.0000    1.4850    0.0000 C   0  0
    4.4490    0.6490    0.0000 C   0  0
    5.3150   -0.8510    0.0000 C   0  0
    5.3150   -1.8510    0.0000 C   0  0
    6.1810   -0.3510    0.0000 C   0  0
    4.4490   -2.3510    0.0000 C   0  0
    7.0470   -0.8510    0.0000 C   0  0
    7.0470   -1.8510    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2  4  1  0
  2  7  1  0
  3 10  2  0
  3 14  1  0
  4  5  1  0
  4  8  1  1
  5  6  1  0
  6  7  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 13 14  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05458

> <Synonyms>
ABT-089

> <Origin>
Drug

> <PreferredName>
ABT-089

> <Canonical_Smiles>
Cc1ncccc1OC[C@@H]2CCCN2

> <MMDid>
38739

> <Molecular_Formula>
C11H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.126263

$$$$

  SciTegic01210911002D

 37 38  0  0  1  0            999 V2000
    7.1960   -1.0000    0.0000 S   0  0
    3.7320   -1.0000    0.0000 O   0  0
    7.1960    0.0000    0.0000 O   0  0
    2.8660   -1.5000    0.0000 O   0  0
    8.0620    4.5000    0.0000 O   0  0
    2.0000   -3.0000    0.0000 O   0  0
    8.9280    3.0000    0.0000 O   0  0
    5.4640    0.0000    0.0000 N   0  0
    4.5980   -2.5000    0.0000 N   0  0
    6.3300    3.5000    0.0000 N   0  0
    5.4640   -1.0000    0.0000 C   0  0  1  0  0  0
    7.1960    2.0000    0.0000 C   0  0
    6.3300    1.5000    0.0000 C   0  0
    6.3300   -1.5000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    3.7320   -3.0000    0.0000 C   0  0  2  0  0  0
    7.1960    3.0000    0.0000 C   0  0  1  0  0  0
    6.3300    0.5000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    8.0620    3.5000    0.0000 C   0  0
    8.0620   -1.5000    0.0000 C   0  0
    4.5980   -4.5000    0.0000 C   0  0
    2.8660   -4.5000    0.0000 C   0  0
    8.9280   -1.0000    0.0000 C   0  0
    4.5980   -5.5000    0.0000 C   0  0
    2.8660   -5.5000    0.0000 C   0  0
    3.7320   -6.0000    0.0000 C   0  0
    8.9280    0.0000    0.0000 C   0  0
    9.7940   -1.5000    0.0000 C   0  0
    2.0000   -1.0000    0.0000 C   0  0
    8.9280    5.0000    0.0000 C   0  0
    9.7940    0.5000    0.0000 C   0  0
   10.6600   -1.0000    0.0000 C   0  0
   10.6600    0.0000    0.0000 C   0  0
    2.0000    0.0000    0.0000 C   0  0
    8.9280    6.0000    0.0000 C   0  0
  1 14  1  0
  1 22  1  0
  2 15  2  0
  3 18  2  0
  4 20  1  0
  4 31  1  0
  5 21  1  0
  5 32  1  0
  6 20  2  0
  7 21  2  0
  8 11  1  0
  8 18  1  0
  9 15  1  0
 16  9  1  6
 17 10  1  6
 11 14  1  1
 11 15  1  0
 12 13  1  0
 12 17  1  0
 13 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
 25 29  2  0
 25 30  1  0
 26 28  2  0
 27 28  1  0
 29 33  1  0
 30 34  2  0
 31 36  1  0
 32 37  1  0
 33 35  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05460

> <Synonyms>
TLK-199

> <Origin>
Drug

> <PreferredName>
TLK-199

> <Canonical_Smiles>
CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c2ccccc2

> <MMDid>
38740

> <Molecular_Formula>
C27H35N3O6S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.224658

$$$$

  SciTegic01210911002D

 33 33  0  0  0  0            999 V2000
   13.0760    6.5780    0.0000 Cl  0  0
    9.6730    6.6200    0.0000 O   0  0
   10.5390   11.1200    0.0000 O   0  0
    0.5370    6.5780    0.0000 O   0  0
    5.3430    5.1200    0.0000 N   0  0
    7.9410    6.6200    0.0000 N   0  0
    8.8070   11.1200    0.0000 N   0  0
    6.2090    5.6200    0.0000 C   0  0
    7.0750    5.1200    0.0000 C   0  0
    6.2090    6.6200    0.0000 C   0  0
    7.9410    5.6200    0.0000 C   0  0
    7.0750    7.1200    0.0000 C   0  0
    5.3430    4.1200    0.0000 C   0  0
    4.4770    5.6200    0.0000 C   0  0
    8.8070    7.1200    0.0000 C   0  0
    4.4770    3.6200    0.0000 C   0  0
    8.8070    8.1200    0.0000 C   0  0
    4.4770    2.6200    0.0000 C   0  0
    7.9410    8.6200    0.0000 C   0  0
    9.6730    8.6200    0.0000 C   0  0
    7.9410    9.6200    0.0000 C   0  0
    9.6730    9.6200    0.0000 C   0  0
    8.8070   10.1200    0.0000 C   0  0
    3.6110    2.1200    0.0000 C   0  0
    5.3430    2.1200    0.0000 C   0  0
    7.0750   10.1200    0.0000 C   0  0
   10.5390   10.1200    0.0000 C   0  0
    3.6110    1.1200    0.0000 C   0  0
    5.3430    1.1200    0.0000 C   0  0
    4.4770    0.6200    0.0000 C   0  0
    9.6730   11.6200    0.0000 C   0  0
    9.6730   12.6200    0.0000 C   0  0
   10.5390   13.1200    0.0000 C   0  0
  2 15  2  0
  3 31  2  0
  5  8  1  0
  5 13  1  0
  5 14  1  0
  6 11  1  0
  6 12  1  0
  6 15  1  0
  7 23  1  0
  7 31  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 18 24  2  0
 18 25  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 21 26  1  0
 22 23  1  0
 22 27  1  0
 24 28  1  0
 25 29  2  0
 28 30  2  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05461

> <Synonyms>
OPC-28326

> <Origin>
Drug

> <PreferredName>
OPC-28326

> <Canonical_Smiles>
O.Cl.CCC(=O)Nc1c(C)cc(cc1C)C(=O)N2CCC(CC2)N(C)CCc3ccccc3

> <MMDid>
38741

> <Molecular_Formula>
C26H38ClN3O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.26016971

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
    4.5980   -2.2500    0.0000 O   0  0
    2.8660   -4.2500    0.0000 N   0  0
    3.7320    2.2500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    2.8660    1.7500    0.0000 C   0  0
    3.7320    3.2500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    5.4640    2.2500    0.0000 C   0  0
    2.0000    2.2500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    2.8660    3.7500    0.0000 C   0  0
    4.5980    3.7500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    3.7320   -0.7500    0.0000 C   0  0
    5.4640   -0.7500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    2.8660    4.7500    0.0000 C   0  0
    4.5980    4.7500    0.0000 C   0  0
    6.3300    3.7500    0.0000 C   0  0
    7.1960    2.2500    0.0000 C   0  0
    3.7320    5.2500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    3.7320   -3.7500    0.0000 C   0  0
    2.8660   -5.2500    0.0000 C   0  0
    2.0000   -3.7500    0.0000 C   0  0
  1 18  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  2 28  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 12  2  0
  6 13  1  0
  7 10  2  0
  7 11  1  0
  8 14  2  0
  8 15  1  0
 10 16  1  0
 11 17  2  0
 12 19  1  0
 13 20  2  0
 14 21  1  0
 15 22  2  0
 16 18  2  0
 17 18  1  0
 19 23  2  0
 20 23  1  0
 21 24  2  0
 22 24  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05462

> <Synonyms>
131-I-TM-601

> <Origin>
Drug

> <PreferredName>
131-I-TM-601

> <Canonical_Smiles>
CCC(C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3

> <MMDid>
38742

> <Molecular_Formula>
C26H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.240564

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
    7.6140   -1.1590    0.0000 O   0  0
    7.9240   -0.2090    0.0000 O   0  0
    6.3250   -2.3160    0.0000 O   0  0
   10.1460    3.8000    0.0000 O   0  0
   10.5030    2.1050    0.0000 O   0  0
    6.2780    0.3300    0.0000 N   0  0
    4.6780   -3.3870    0.0000 N   0  0
    8.1890    3.3870    0.0000 N   0  0
    4.9890   -0.8270    0.0000 C   0  0
    5.9670   -0.6210    0.0000 C   0  0  1  0  0  0
    4.6780   -1.7780    0.0000 C   0  0
    3.7320   -2.0820    0.0000 C   0  0
    3.7320   -3.0820    0.0000 C   0  0
    7.5670    1.4860    0.0000 C   0  0
    8.5460    1.6920    0.0000 C   0  0
    5.2620   -2.5820    0.0000 C   0  0
    7.2570    0.5360    0.0000 C   0  0
    8.8560    2.6430    0.0000 C   0  0  2  0  0  0
    2.8660   -1.5820    0.0000 C   0  0
    6.6350   -1.3650    0.0000 C   0  0
    2.8660   -3.5820    0.0000 C   0  0
    2.0000   -2.0820    0.0000 C   0  0
    2.0000   -3.0820    0.0000 C   0  0
    9.8350    2.8490    0.0000 C   0  0
  1 20  1  0
  2 17  2  0
  3 20  2  0
  4 24  1  0
  5 24  2  0
 10  6  1  6
  6 17  1  0
  7 13  1  0
  7 16  1  0
 18  8  1  1
  9 10  1  0
  9 11  1  0
 10 20  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 12 19  1  0
 13 21  1  0
 14 15  1  0
 14 17  1  0
 15 18  1  0
 18 24  1  0
 19 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05475

> <Synonyms>
SCV-07

> <Origin>
Drug

> <PreferredName>
SCV-07

> <Canonical_Smiles>
N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O

> <MMDid>
38743

> <Molecular_Formula>
C16H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.132472

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    6.3620    2.9210    0.0000 Cl  0  0
    1.4030    5.0230    0.0000 S   0  0
   10.9090    3.4960    0.0000 P   0  0  1  0  0  0
    9.9580    3.1850    0.0000 O   0  0
   11.6530    2.8280    0.0000 O   0  0
    9.6200    4.6520    0.0000 O   0  0
   11.5770    4.2400    0.0000 O   0  0
    2.2690    5.5230    0.0000 O   0  0
    0.9030    5.8890    0.0000 O   0  0
    1.9030    4.1570    0.0000 O   0  0
    8.0200    6.7600    0.0000 N   0  0
    8.0200    8.3690    0.0000 N   0  0
    6.2080    6.5640    0.0000 N   0  0
    5.3420    8.0640    0.0000 N   0  0
    6.2080    9.5640    0.0000 N   0  0
    9.7520    2.2060    0.0000 C   0  0  1  0  0  0
   10.4960    1.5390    0.0000 C   0  0
   11.4470    1.8490    0.0000 C   0  0
    8.8020    1.8960    0.0000 C   0  0
   10.5980    4.4460    0.0000 C   0  0
    8.0570    2.5640    0.0000 C   0  0
    8.5950    0.9170    0.0000 C   0  0
    9.3090    5.6030    0.0000 C   0  0
    8.3300    5.8090    0.0000 C   0  0
    7.1070    2.2530    0.0000 C   0  0
    7.6450    0.6070    0.0000 C   0  0
    7.0740    7.0640    0.0000 C   0  0
    6.9000    1.2740    0.0000 C   0  0
    7.0740    8.0640    0.0000 C   0  0
    8.6030    7.5640    0.0000 C   0  0
    6.2080    8.5640    0.0000 C   0  0
    5.3420    7.0640    0.0000 C   0  0
    0.5370    4.5230    0.0000 C   0  0
  1 25  1  0
  2  8  1  0
  2  9  2  0
  2 10  2  0
  2 33  1  0
  3  4  1  0
  3  5  1  0
  3  7  2  0
  3 20  1  1
  4 16  1  0
  5 18  1  0
  6 20  1  0
  6 23  1  0
 11 24  1  0
 11 27  1  0
 11 30  1  0
 12 29  1  0
 12 30  2  0
 13 27  2  0
 13 32  1  0
 14 31  1  0
 14 32  2  0
 15 31  1  0
 16 17  1  1
 16 19  1  0
 17 18  1  0
 19 21  2  0
 19 22  1  0
 21 25  1  0
 22 26  2  0
 23 24  1  0
 25 28  2  0
 26 28  1  0
 27 29  1  0
 29 31  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05478

> <Synonyms>
pradefovir mesylate

> <Origin>
Drug

> <PreferredName>
pradefovir mesylate

> <Canonical_Smiles>
CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]3(=O)OCC[C@H](O3)c4cccc(Cl)c4

> <MMDid>
38744

> <Molecular_Formula>
C18H23ClN5O7PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.07443571

$$$$

  SciTegic01210911002D

118123  0  0  1  0            999 V2000
    7.1000    7.0330    0.0000 S   0  0
   12.5070  -10.2230    0.0000 O   0  0
   13.7500  -10.7790    0.0000 O   0  0
   16.3440  -13.2830    0.0000 O   0  0
    8.9110   -9.9580    0.0000 O   0  0
    9.0370   -6.3550    0.0000 O   0  0
    8.8300   -5.3770    0.0000 O   0  0
    7.2610   -2.1300    0.0000 O   0  0
    7.0550   -1.1520    0.0000 O   0  0
    7.1810    2.4510    0.0000 O   0  0
   10.3640    4.1440    0.0000 O   0  0
    8.7950    7.3900    0.0000 O   0  0
   12.2650    3.5230    0.0000 O   0  0
   12.1850    8.1050    0.0000 O   0  0
   11.7270    1.8770    0.0000 O   0  0
   11.9780    9.0830    0.0000 O   0  0
   12.7230    9.7510    0.0000 O   0  0
   13.7990   13.0440    0.0000 O   0  0
    9.0460   14.5970    0.0000 O   0  0
   14.7490   12.7330    0.0000 O   0  0
   11.9690  -11.8690    0.0000 N   0  0
   14.6140  -12.2800    0.0000 N   0  0
   10.6060   -9.6010    0.0000 N   0  0
   17.2130  -11.7850    0.0000 N   0  0
   10.6860  -14.1830    0.0000 N   0  0
    8.4990   -8.0020    0.0000 N   0  0
    7.1360   -5.7340    0.0000 N   0  0
    8.4180   -3.4200    0.0000 N   0  0
    6.2870   -9.9400    0.0000 N   0  0
    8.7500   -0.7950    0.0000 N   0  0
    8.3380    1.1620    0.0000 N   0  0
    4.2840   -4.8020    0.0000 N   0  0
    8.6690    3.7870    0.0000 N   0  0
    9.9520    6.1010    0.0000 N   0  0
    4.9210    0.3470    0.0000 N   0  0
   10.2840    8.7260    0.0000 N   0  0
    5.0870   -1.2630    0.0000 N   0  0
    3.1270   -3.5130    0.0000 N   0  0
    2.5890   -5.1590    0.0000 N   0  0
   11.5660   11.0400    0.0000 N   0  0
   14.2110   11.0870    0.0000 N   0  0
   12.8820  -12.2770    0.0000 C   0  0  1  0  0  0
   12.7760  -13.2720    0.0000 C   0  0
   11.7970  -13.4780    0.0000 C   0  0
   11.2980  -12.6110    0.0000 C   0  0
   11.7630  -10.8900    0.0000 C   0  0
   13.7490  -11.7790    0.0000 C   0  0
   10.8120  -10.5800    0.0000 C   0  0  2  0  0  0
   10.0680  -11.2480    0.0000 C   0  0
   15.4810  -11.7820    0.0000 C   0  0  1  0  0  0
   10.2740  -12.2260    0.0000 C   0  0
   15.4820  -10.7820    0.0000 C   0  0
    9.5300  -12.8940    0.0000 C   0  0
   16.3460  -12.2830    0.0000 C   0  0
   16.3490  -10.2830    0.0000 C   0  0
   14.6170  -10.2800    0.0000 C   0  0
    9.6550   -9.2910    0.0000 C   0  0
    9.7360  -13.8720    0.0000 C   0  0
    9.4490   -8.3120    0.0000 C   0  0
    7.3420   -6.7120    0.0000 C   0  0  2  0  0  0
    8.2920   -7.0230    0.0000 C   0  0
    6.5980   -7.3800    0.0000 C   0  0
    6.2870   -8.3310    0.0000 C   0  0
    7.6740   -4.0880    0.0000 C   0  0  2  0  0  0
    7.8800   -5.0660    0.0000 C   0  0
    6.7230   -3.7770    0.0000 C   0  0
    5.3410   -8.6350    0.0000 C   0  0
    6.8710   -9.1350    0.0000 C   0  0
    5.3410   -9.6350    0.0000 C   0  0
    5.9790   -4.4450    0.0000 C   0  0
    8.9560   -1.7730    0.0000 C   0  0  2  0  0  0
    8.2120   -2.4410    0.0000 C   0  0
    4.4750   -8.1350    0.0000 C   0  0
    5.0280   -4.1340    0.0000 C   0  0
    9.9070   -2.0840    0.0000 C   0  0
    4.4750  -10.1350    0.0000 C   0  0
    7.5930    0.4940    0.0000 C   0  0
    3.6090   -8.6350    0.0000 C   0  0
    7.7990   -0.4840    0.0000 C   0  0
    3.6090   -9.6350    0.0000 C   0  0
    6.6430    0.8050    0.0000 C   0  0
    8.8760    2.8090    0.0000 C   0  0  2  0  0  0
   10.6510   -1.4160    0.0000 C   0  0
    8.1310    2.1410    0.0000 C   0  0
    9.8260    2.4980    0.0000 C   0  0
    9.2080    5.4340    0.0000 C   0  0  2  0  0  0
    5.8980    0.1370    0.0000 C   0  0
    9.4140    4.4550    0.0000 C   0  0
   10.4450   -0.4380    0.0000 C   0  0
   11.6020   -1.7270    0.0000 C   0  0
    8.2570    5.7440    0.0000 C   0  0
   10.5700    3.1660    0.0000 C   0  0
    3.3340   -4.4910    0.0000 C   0  0
   10.4900    7.7480    0.0000 C   0  0  2  0  0  0
    6.0010   -0.8580    0.0000 C   0  0
    8.0510    6.7230    0.0000 C   0  0
   11.1890    0.2300    0.0000 C   0  0
   12.3460   -1.0590    0.0000 C   0  0
    9.7460    7.0800    0.0000 C   0  0
   12.1400   -0.0800    0.0000 C   0  0
   10.8220   10.3720    0.0000 C   0  0  2  0  0  0
   11.5210    2.8550    0.0000 C   0  0
    4.4190   -0.5180    0.0000 C   0  0
   11.4400    7.4370    0.0000 C   0  0
   11.0280    9.3940    0.0000 C   0  0
    9.8710   10.6830    0.0000 C   0  0
    9.6650   11.6620    0.0000 C   0  0
   12.5160   10.7300    0.0000 C   0  0
   13.2610   11.3980    0.0000 C   0  0  2  0  0  0
    6.8940    8.0120    0.0000 C   0  0
   10.4090   12.3300    0.0000 C   0  0
    8.7140   11.9720    0.0000 C   0  0
   13.0550   12.3760    0.0000 C   0  0
   10.2030   13.3080    0.0000 C   0  0
    8.5080   12.9510    0.0000 C   0  0
    9.2520   13.6190    0.0000 C   0  0
   14.9560   11.7550    0.0000 C   0  0
   15.9060   11.4440    0.0000 C   0  0
  1 96  1  0
  1110  1  0
  2 46  2  0
  3 47  2  0
  4 54  2  0
  5 57  2  0
  6 61  2  0
  7 65  2  0
  8 72  2  0
  9 79  2  0
 10 84  2  0
 11 88  2  0
 12 99  2  0
 13102  1  0
 14104  1  0
 15102  2  0
 16105  2  0
 17108  2  0
 18113  1  0
 19116  1  0
 20117  2  0
 21 42  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 50 22  1  1
 48 23  1  6
 23 57  1  0
 24 54  1  0
 25 58  1  0
 26 59  1  0
 26 61  1  0
 27 60  1  0
 27 65  1  0
 64 28  1  6
 28 72  1  0
 29 68  1  0
 29 69  1  0
 30 71  1  0
 30 79  1  0
 31 77  1  0
 31 84  1  0
 32 74  1  0
 32 93  1  0
 82 33  1  1
 33 88  1  0
 34 86  1  0
 34 99  1  0
 35 87  1  0
 35103  1  0
 36 94  1  0
 36105  1  0
 37 95  1  0
 37103  2  0
 38 93  1  0
 39 93  2  0
101 40  1  6
 40108  1  0
 41109  1  0
 41117  1  0
 42 43  1  0
 42 47  1  6
 43 44  1  0
 44 45  1  0
 46 48  1  0
 48 49  1  0
 49 51  1  0
 50 52  1  0
 50 54  1  0
 51 53  1  0
 52 55  1  0
 52 56  1  0
 53 58  1  0
 57 59  1  0
 60 61  1  0
 60 62  1  6
 62 63  1  0
 63 67  1  0
 63 68  2  0
 64 65  1  0
 64 66  1  0
 66 70  1  0
 67 69  2  0
 67 73  1  0
 69 76  1  0
 70 74  1  0
 71 72  1  0
 71 75  1  1
 73 78  2  0
 75 83  1  0
 76 80  2  0
 77 79  1  0
 77 81  1  0
 78 80  1  0
 81 87  1  0
 82 84  1  0
 82 85  1  0
 83 89  2  0
 83 90  1  0
 85 92  1  0
 86 88  1  0
 86 91  1  6
 87 95  2  0
 89 97  1  0
 90 98  2  0
 91 96  1  0
 92102  1  0
 94 99  1  0
 94104  1  1
 97100  2  0
 98100  1  0
101105  1  0
101106  1  0
106107  1  0
107111  2  0
107112  1  0
108109  1  0
109113  1  6
111114  1  0
112115  2  0
114116  2  0
115116  1  0
117118  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05479

> <Synonyms>
CZEN 002

> <Origin>
Drug

> <PreferredName>
CZEN 002

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NC
C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)N

> <MMDid>
38745

> <Molecular_Formula>
C77H109N21O19S

> <H_Count>
109

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
21

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1663.792935

$$$$

  SciTegic01210911002D

138142  0  0  1  0            999 V2000
   12.0630    2.5000    0.0000 S   0  0
   12.9290    2.0000    0.0000 S   0  0
    8.2330   -4.1340    0.0000 O   0  0
    5.1350   -4.5000    0.0000 O   0  0
   10.3310   -6.5000    0.0000 O   0  0
    8.5990   -2.5000    0.0000 O   0  0
   12.0630   -2.5000    0.0000 O   0  0
    6.0010    1.0000    0.0000 O   0  0
    2.5370   -4.0000    0.0000 O   0  0
   12.9290   -2.0000    0.0000 O   0  0
    8.5990    3.5000    0.0000 O   0  0
   12.9290   -1.0000    0.0000 O   0  0
    9.4650    4.0000    0.0000 O   0  0
   13.7950    2.5000    0.0000 O   0  0
   18.9910   -0.5000    0.0000 O   0  0
   12.0630    6.5000    0.0000 O   0  0
   13.7950    3.5000    0.0000 O   0  0
   12.9290    5.0000    0.0000 O   0  0
   14.6610    7.0000    0.0000 O   0  0
   19.8570    4.0000    0.0000 O   0  0
    6.8670   -5.5000    0.0000 N   0  0
    6.8670   -3.5000    0.0000 N   0  0
    9.4650   -5.0000    0.0000 N   0  0
   11.1970   -4.0000    0.0000 N   0  0
    7.7330   -1.0000    0.0000 N   0  0
    8.5990   -9.5000    0.0000 N   0  0
    7.7330    1.0000    0.0000 N   0  0
   13.7950   -3.5000    0.0000 N   0  0
   12.0630   -8.5000    0.0000 N   0  0
    4.2690    1.0000    0.0000 N   0  0
    9.4650    2.0000    0.0000 N   0  0
   14.6610   -1.0000    0.0000 N   0  0
   14.6610   -7.0000    0.0000 N   0  0
   14.6610    1.0000    0.0000 N   0  0
    5.1350    5.5000    0.0000 N   0  0
    2.5370    1.0000    0.0000 N   0  0
   11.1970    4.0000    0.0000 N   0  0
    3.4030   -0.5000    0.0000 N   0  0
   15.5270   -8.5000    0.0000 N   0  0
   13.7950   -8.5000    0.0000 N   0  0
   15.5270    3.5000    0.0000 N   0  0
   15.5270    5.5000    0.0000 N   0  0
    9.4650    8.0000    0.0000 N   0  0
   12.9290    8.0000    0.0000 N   0  0
   16.3930    8.0000    0.0000 N   0  0
   19.8570    7.0000    0.0000 N   0  0
    8.5990    9.5000    0.0000 N   0  0
    7.7330    8.0000    0.0000 N   0  0
   13.7950    9.5000    0.0000 N   0  0
   14.6610    8.0000    0.0000 N   0  0
   21.5900    7.0000    0.0000 N   0  0
   20.7240    5.5000    0.0000 N   0  0
    6.0010   -5.0000    0.0000 C   0  0  1  0  0  0
    5.2640   -5.6670    0.0000 C   0  0
    5.6690   -6.5750    0.0000 C   0  0
    6.6580   -6.4720    0.0000 C   0  0
    7.7330   -5.0000    0.0000 C   0  0
    8.5990   -5.5000    0.0000 C   0  0  1  0  0  0
    6.0010   -4.0000    0.0000 C   0  0
    8.5990   -6.5000    0.0000 C   0  0
    9.4650   -7.0000    0.0000 C   0  0
    6.8670   -2.5000    0.0000 C   0  0  1  0  0  0
    9.4650   -8.0000    0.0000 C   0  0
   10.3310   -5.5000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
   11.1970   -5.0000    0.0000 C   0  0  2  0  0  0
    7.7330   -2.0000    0.0000 C   0  0
   12.0630   -5.5000    0.0000 C   0  0
    8.5990   -8.5000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
   12.0630   -6.5000    0.0000 C   0  0
    6.8670   -0.5000    0.0000 C   0  0  1  0  0  0
   12.9290   -7.0000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
   12.0630   -3.5000    0.0000 C   0  0
   12.9290   -4.0000    0.0000 C   0  0  2  0  0  0
    5.1350   -3.5000    0.0000 C   0  0
    4.2690   -2.0000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    5.1350   -0.5000    0.0000 C   0  0
   12.9290   -5.0000    0.0000 C   0  0
   12.9290   -8.0000    0.0000 C   0  0
    4.2690   -4.0000    0.0000 C   0  0
    3.4030   -2.5000    0.0000 C   0  0
    7.7330    2.0000    0.0000 C   0  0  1  0  0  0
   13.7950   -5.5000    0.0000 C   0  0
    5.1350    0.5000    0.0000 C   0  0
    3.4030   -3.5000    0.0000 C   0  0
    6.8670    2.5000    0.0000 C   0  0
   13.7950   -2.5000    0.0000 C   0  0
   13.7950   -6.5000    0.0000 C   0  0
   14.6610   -2.0000    0.0000 C   0  0  2  0  0  0
    6.8670    3.5000    0.0000 C   0  0
    8.5990    2.5000    0.0000 C   0  0
    6.0010    4.0000    0.0000 C   0  0
   15.5270   -2.5000    0.0000 C   0  0
   10.3310    2.5000    0.0000 C   0  0  1  0  0  0
    6.0010    5.0000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
   16.3930   -2.0000    0.0000 C   0  0
   13.7950   -0.5000    0.0000 C   0  0
   13.7950    0.5000    0.0000 C   0  0  2  0  0  0
   11.1970    2.0000    0.0000 C   0  0
   10.3310    3.5000    0.0000 C   0  0
   14.6610   -8.0000    0.0000 C   0  0
   12.9290    1.0000    0.0000 C   0  0
   16.3930   -1.0000    0.0000 C   0  0
   17.2590   -2.5000    0.0000 C   0  0
   11.1970    5.0000    0.0000 C   0  0  1  0  0  0
   15.5270    2.5000    0.0000 C   0  0  2  0  0  0
   14.6610    2.0000    0.0000 C   0  0
   17.2590   -0.5000    0.0000 C   0  0
   18.1250   -2.0000    0.0000 C   0  0
   10.3310    5.5000    0.0000 C   0  0
   18.1250   -1.0000    0.0000 C   0  0
   16.3930    2.0000    0.0000 C   0  0
   14.6610    5.0000    0.0000 C   0  0  2  0  0  0
   10.3310    6.5000    0.0000 C   0  0
   14.6610    4.0000    0.0000 C   0  0
   13.7950    5.5000    0.0000 C   0  0
   12.0630    5.5000    0.0000 C   0  0
   17.2590    2.5000    0.0000 C   0  0
   13.7950    6.5000    0.0000 C   0  0
    9.4650    7.0000    0.0000 C   0  0
   16.3930    7.0000    0.0000 C   0  0  2  0  0  0
   15.5270    6.5000    0.0000 C   0  0
   12.9290    7.0000    0.0000 C   0  0
   17.2590    6.5000    0.0000 C   0  0
   18.1250    2.0000    0.0000 C   0  0
   17.2590    3.5000    0.0000 C   0  0
   18.1250    7.0000    0.0000 C   0  0
   18.9910    2.5000    0.0000 C   0  0
   18.1250    4.0000    0.0000 C   0  0
   18.9910    6.5000    0.0000 C   0  0
   18.9910    3.5000    0.0000 C   0  0
    8.5990    8.5000    0.0000 C   0  0
   13.7950    8.5000    0.0000 C   0  0
   20.7240    6.5000    0.0000 C   0  0
  1  2  1  0
  1103  1  0
  2106  1  0
  3 57  2  0
  4 59  2  0
  5 64  2  0
  6 67  2  0
  7 75  2  0
  8 79  2  0
  9 88  1  0
 10 90  2  0
 11 94  2  0
 12101  2  0
 13104  2  0
 14111  2  0
 15115  1  0
 16121  1  0
 17119  2  0
 18121  2  0
 19126  2  0
 20135  1  0
 21 53  1  0
 21 56  1  0
 21 57  1  0
 22 59  1  0
 22 62  1  0
 23 58  1  0
 23 64  1  0
 24 66  1  0
 24 75  1  0
 25 67  1  0
 25 72  1  0
 26 69  1  0
 27 79  1  0
 27 85  1  0
 28 76  1  0
 28 90  1  0
 29 82  1  0
 30 87  1  0
 30 99  1  0
 31 94  1  0
 31 97  1  0
 32 92  1  0
 32101  1  0
 33 91  1  0
 33105  1  0
102 34  1  6
 34111  1  0
 35 98  1  0
 36 99  1  0
 37104  1  0
 37109  1  0
 38 99  2  0
 39105  1  0
 40105  2  0
 41110  1  0
 41119  1  0
 42117  1  0
 42126  1  0
 43124  1  0
 43136  1  0
 44127  1  0
 44137  1  0
125 45  1  1
 46134  1  0
 46138  1  0
 47136  1  0
 48136  2  0
 49137  1  0
 50137  2  0
 51138  1  0
 52138  2  0
 53 54  1  1
 53 59  1  0
 54 55  1  0
 55 56  1  0
 57 58  1  0
 58 60  1  6
 60 61  1  0
 61 63  1  0
 62 65  1  1
 62 67  1  0
 63 69  1  0
 64 66  1  0
 65 70  1  0
 66 68  1  1
 68 71  1  0
 70 77  2  0
 70 78  1  0
 71 73  1  0
 72 74  1  1
 72 79  1  0
 73 82  1  0
 74 80  1  0
 75 76  1  0
 76 81  1  1
 77 83  1  0
 78 84  2  0
 80 87  1  0
 81 86  1  0
 83 88  2  0
 84 88  1  0
 85 89  1  1
 85 94  1  0
 86 91  1  0
 89 93  1  0
 90 92  1  0
 92 96  1  1
 93 95  1  0
 95 98  1  0
 96100  1  0
 97103  1  0
 97104  1  6
100107  2  0
100108  1  0
101102  1  0
102106  1  0
107112  1  0
108113  2  0
109114  1  1
109121  1  0
110111  1  0
110116  1  1
112115  2  0
113115  1  0
114118  1  0
116122  1  0
117119  1  0
117120  1  6
118124  1  0
120123  1  0
122129  2  0
122130  1  0
123127  1  0
125126  1  0
125128  1  0
128131  1  0
129132  1  0
130133  2  0
131134  1  0
132135  2  0
133135  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05490

> <Synonyms>
T131

> <Origin>
Drug

> <PreferredName>
T131

> <Canonical_Smiles>
NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@
H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N

> <MMDid>
38746

> <Molecular_Formula>
C86H140N32O18S2

> <H_Count>
140

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
86

> <N_Count>
32

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1973.04648

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    2.0000   -1.1550    0.0000 O   0  5
    2.8660    0.3450    0.0000 O   0  0
    4.5980    0.3450    0.0000 N   0  0
    6.3300    3.3450    0.0000 N   0  0
    2.8660   -0.6550    0.0000 N   0  3
    5.4640    0.8450    0.0000 C   0  0
    5.4640    1.8450    0.0000 C   0  0
    4.5980   -0.6550    0.0000 C   0  0
    6.3300    2.3450    0.0000 C   0  0
    3.7320   -1.1550    0.0000 C   0  0
    5.4640   -1.1550    0.0000 C   0  0
    4.5980   -2.6550    0.0000 C   0  0
    3.7320   -2.1550    0.0000 C   0  0
    5.4640   -2.1550    0.0000 C   0  0
    4.5980   -3.6550    0.0000 C   0  0
  1  5  1  0
  2  5  2  0
  3  6  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6  7  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
 10 13  1  0
 11 14  2  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
M  CHG  2   1  -1   5   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05492

> <Synonyms>
Epicept NP-1

> <Origin>
Drug

> <PreferredName>
Epicept NP-1

> <Canonical_Smiles>
Cc1ccc(NCCCN)c(c1)[N+](=O)[O-]

> <MMDid>
38747

> <Molecular_Formula>
C10H15N3O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.116427

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
    2.0000   -5.1420    0.0000 I   0  0
    7.6730    2.4200    0.0000 O   0  0
    5.1350    2.9250    0.0000 O   0  0
    6.4160    4.6820    0.0000 O   0  0
    8.3820    5.0010    0.0000 O   0  0
    6.4100    1.1620    0.0000 N   0  0
    6.4100   -0.4470    0.0000 N   0  0
    9.3970    3.5980    0.0000 N   0  0
    4.5980    1.3580    0.0000 N   0  0
    4.5980   -1.6420    0.0000 N   0  0
    3.7320   -0.1420    0.0000 N   0  0
    6.1350    2.9230    0.0000 C   0  0  1  0  0  0
    6.7210    2.1130    0.0000 C   0  0  1  0  0  0
    6.7240    3.7310    0.0000 C   0  0  1  0  0  0
    7.6740    3.4200    0.0000 C   0  0  1  0  0  0
    8.4840    4.0070    0.0000 C   0  0
    5.4640    0.8580    0.0000 C   0  0
    6.9940    0.3580    0.0000 C   0  0
    5.4640   -0.1420    0.0000 C   0  0
    4.5980   -0.6420    0.0000 C   0  0
   10.2070    4.1850    0.0000 C   0  0
    3.7320    0.8580    0.0000 C   0  0
    3.7320   -2.1420    0.0000 C   0  0
    3.7320   -3.1420    0.0000 C   0  0
    2.8660   -3.6420    0.0000 C   0  0
    4.5980   -3.6420    0.0000 C   0  0
    2.8660   -4.6420    0.0000 C   0  0
    4.5980   -4.6420    0.0000 C   0  0
    3.7320   -5.1420    0.0000 C   0  0
  1 27  1  0
  2 13  1  0
  2 15  1  0
 12  3  1  6
 14  4  1  6
  5 16  2  0
 13  6  1  1
  6 17  1  0
  6 18  1  0
  7 18  2  0
  7 19  1  0
  8 16  1  0
  8 21  1  0
  9 17  2  0
  9 22  1  0
 10 20  1  0
 10 23  1  0
 11 20  1  0
 11 22  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 17 19  1  0
 19 20  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05511

> <Synonyms>
CF-101

> <Origin>
Drug

> <PreferredName>
CF-101

> <Canonical_Smiles>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23

> <MMDid>
38748

> <Molecular_Formula>
C18H19IN6O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.051247

$$$$

  SciTegic01210911002D

 49 53  0  0  1  0            999 V2000
    8.8010    0.2230    0.0000 O   0  0
    8.0000   -0.8790    0.0000 O   0  0
    7.0000   -4.3430    0.0000 O   0  0
   11.7860    2.2440    0.0000 O   0  0
    9.5210    3.6110    0.0000 O   0  0
    3.5000   -3.4770    0.0000 O   0  0
    9.5000   -1.7450    0.0000 N   0  0
   10.4480    0.7580    0.0000 N   0  0
    7.0000   -2.6110    0.0000 N   0  0
    5.0000   -2.6110    0.0000 N   0  0
   11.1680    4.1460    0.0000 N   0  0
    2.5000   -1.7450    0.0000 N   0  0
    3.5000   -0.0130    0.0000 N   0  0
   11.0390   -1.2450    0.0000 C   0  0  1  0  0  0
   11.0390   -2.2450    0.0000 C   0  0  1  0  0  0
   10.0880   -0.9360    0.0000 C   0  0  1  0  0  0
   11.9850   -0.9410    0.0000 C   0  0
   11.9850   -2.5500    0.0000 C   0  0
   10.0880   -2.5540    0.0000 C   0  0
   12.5690   -1.7450    0.0000 C   0  0
    9.7790    0.0150    0.0000 C   0  0
    8.5000   -1.7450    0.0000 C   0  0
    8.0000   -2.6110    0.0000 C   0  0  2  0  0  0
    8.5000   -3.4770    0.0000 C   0  0
   10.1390    1.7090    0.0000 C   0  0  1  0  0  0
    9.0000   -4.3430    0.0000 C   0  0
    7.6340   -3.9770    0.0000 C   0  0
    9.3660   -2.9770    0.0000 C   0  0
    5.0000   -4.3430    0.0000 C   0  0
    5.5000   -3.4770    0.0000 C   0  0  1  0  0  0
    6.5000   -3.4770    0.0000 C   0  0
    9.1610    1.9170    0.0000 C   0  0
    4.0000   -4.3430    0.0000 C   0  0
    5.5000   -5.2100    0.0000 C   0  0
   10.8080    2.4520    0.0000 C   0  0
    3.5000   -5.2100    0.0000 C   0  0
    5.0000   -6.0760    0.0000 C   0  0
    4.0000   -6.0760    0.0000 C   0  0
   10.8590    5.0970    0.0000 C   0  0
    8.8520    2.8680    0.0000 C   0  0
   11.0670    6.0760    0.0000 C   0  0
   10.1160    5.7660    0.0000 C   0  0
   10.4990    3.4030    0.0000 C   0  0
    7.8740    3.0760    0.0000 C   0  0
    4.0000   -2.6110    0.0000 C   0  0
    3.5000   -1.7450    0.0000 C   0  0
    4.0000   -0.8790    0.0000 C   0  0
    2.0000   -0.8790    0.0000 C   0  0
    2.5000   -0.0130    0.0000 C   0  0
  1 21  2  0
  2 22  2  0
  3 31  2  0
  4 35  2  0
  5 43  2  0
  6 45  2  0
  7 16  1  0
  7 19  1  0
  7 22  1  0
  8 21  1  0
  8 25  1  0
 23  9  1  6
  9 31  1  0
 30 10  1  6
 10 45  1  0
 11 39  1  0
 11 43  1  0
 12 46  2  0
 12 48  1  0
 13 47  2  0
 13 49  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  1
 15 18  1  1
 15 19  1  0
 16 21  1  6
 17 20  1  0
 18 20  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 24 27  1  0
 24 28  1  0
 25 32  1  1
 25 35  1  0
 29 30  1  0
 29 33  1  0
 29 34  1  0
 30 31  1  0
 32 40  1  0
 33 36  1  0
 34 37  1  0
 35 43  1  0
 36 38  1  0
 37 38  1  0
 39 41  1  0
 39 42  1  0
 40 44  1  0
 41 42  1  0
 45 46  1  0
 46 47  1  0
 48 49  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05521

> <Synonyms>
Telaprevir

> <Origin>
Drug

> <PreferredName>
Telaprevir

> <Canonical_Smiles>
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5

> <MMDid>
38749

> <Molecular_Formula>
C36H53N7O6

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.405733

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    3.7320   -1.0950    0.0000 O   0  0
    7.1960   -0.0950    0.0000 O   0  0
    6.3300    1.4050    0.0000 O   0  0
    2.0000   -0.0950    0.0000 O   0  0
    3.7320   -0.0950    0.0000 N   0  0
    5.4640   -1.0950    0.0000 N   0  0
    2.8660    0.4050    0.0000 N   0  0
    5.4640   -0.0950    0.0000 C   0  0  1  0  0  0
    4.5980    0.4050    0.0000 C   0  0
    6.3300    0.4050    0.0000 C   0  0
  1  5  1  0
  2 10  1  0
  3 10  2  0
  4  7  2  0
  5  7  1  0
  5  9  1  0
  8  6  1  1
  8  9  1  0
  8 10  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05540

> <Synonyms>
L-alanosine

> <Origin>
Drug

> <PreferredName>
L-alanosine

> <Canonical_Smiles>
N[C@@H](CN(O)N=O)C(=O)O

> <MMDid>
38750

> <Molecular_Formula>
C3H7N3O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.043657

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    5.4920   -0.3510    0.0000 O   0  0
    2.0000   -1.6300    0.0000 O   0  0
    3.7320   -0.6300    0.0000 N   0  0
    2.8660   -3.1300    0.0000 N   0  0
    3.2320    0.9090    0.0000 C   0  0  1  0  0  0
    2.9230   -0.0420    0.0000 C   0  0
    4.2320    0.9090    0.0000 C   0  0
    2.6440    1.7180    0.0000 C   0  0
    3.7320   -1.6300    0.0000 C   0  0  1  0  0  0
    4.5410   -0.0420    0.0000 C   0  0
    3.0510    2.6310    0.0000 C   0  0
    4.5980   -2.1300    0.0000 C   0  0
    2.8660   -2.1300    0.0000 C   0  0
    2.4630    3.4400    0.0000 C   0  0
    4.5980   -3.1300    0.0000 C   0  0
  1 10  2  0
  2 13  2  0
  3  6  1  0
  3  9  1  0
  3 10  1  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  6
  7 10  1  0
  8 11  1  0
  9 12  1  1
  9 13  1  0
 11 14  1  0
 12 15  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05541

> <Synonyms>
Brivaracetam

> <Origin>
Drug

> <PreferredName>
Brivaracetam

> <Canonical_Smiles>
CCC[C@H]1CN([C@@H](CC)C(=O)N)C(=O)C1

> <MMDid>
38751

> <Molecular_Formula>
C11H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.152478

$$$$

  SciTegic01210911002D

 27 30  0  0  1  0            999 V2000
    6.0690    3.0550    0.0000 S   0  0
    8.2440    1.4370    0.0000 O   0  0
    2.4380    3.2020    0.0000 O   0  0
    3.4040    1.0330    0.0000 O   0  0
    5.7090   -0.2570    0.0000 O   0  0
    7.3560    0.2780    0.0000 O   0  0
    5.5570   -2.9300    0.0000 O   0  0
    3.9480   -2.7600    0.0000 O   0  0
    4.5860   -4.4240    0.0000 O   0  0
    5.1180    1.7460    0.0000 N   0  0
    5.1180    2.7460    0.0000 C   0  0  1  0  0  0
    4.1100    2.7500    0.0000 C   0  0  2  0  0  0
    4.1100    1.7420    0.0000 C   0  0
    6.6570    2.2460    0.0000 C   0  0
    6.0690    1.4370    0.0000 C   0  0
    3.4040    3.4590    0.0000 C   0  0  1  0  0  0
    7.6570    2.2460    0.0000 C   0  0  1  0  0  0
    8.2440    3.0550    0.0000 C   0  0
    9.1960    2.7460    0.0000 C   0  0
    3.6650    4.4240    0.0000 C   0  0
    9.1960    1.7460    0.0000 C   0  0
    6.3780    0.4860    0.0000 C   0  0
    6.0180   -1.2080    0.0000 C   0  0
    5.3490   -1.9510    0.0000 C   0  0
    4.3540   -1.8470    0.0000 C   0  0
    3.8540   -0.9810    0.0000 C   0  0
    4.6910   -3.4300    0.0000 C   0  0
 11  1  1  1
  1 14  1  0
  2 17  1  0
  2 21  1  0
 16  3  1  6
  4 13  2  0
  5 22  1  0
  5 23  1  0
  6 22  2  0
  7 24  1  0
  7 27  1  0
  8 25  1  0
  8 27  1  0
  9 27  2  0
 10 11  1  0
 10 13  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  6
 12 16  1  0
 14 15  2  0
 14 17  1  0
 15 22  1  0
 16 20  1  0
 17 18  1  1
 18 19  1  0
 19 21  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05659

> <Synonyms>
faropenem medoxomil

> <Origin>
Drug

> <PreferredName>
faropenem medoxomil

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)[C@H]4CCCO4

> <MMDid>
38752

> <Molecular_Formula>
C17H19NO8S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.08314

$$$$

  SciTegic01210911002D

 37 39  0  0  1  0            999 V2000
    6.6670    0.7210    0.0000 O   0  0
    5.8660   -0.3810    0.0000 O   0  0
    8.3650    3.9010    0.0000 O   0  0
    4.8660   -3.8450    0.0000 O   0  0
    9.9610    1.7910    0.0000 O   0  0
    7.3660   -1.2470    0.0000 N   0  0
    8.3140    1.2560    0.0000 N   0  0
    4.8660   -2.1130    0.0000 N   0  0
    3.3660   -2.9790    0.0000 N   0  0
   10.3210    3.4860    0.0000 N   0  0
    8.9050   -0.7470    0.0000 C   0  0  1  0  0  0
    9.7710   -1.2470    0.0000 C   0  0
    8.9050   -1.7470    0.0000 C   0  0  1  0  0  0
    7.9540   -0.4380    0.0000 C   0  0  1  0  0  0
    7.9540   -2.0560    0.0000 C   0  0
   10.2710   -2.1130    0.0000 C   0  0
   10.2710   -0.3810    0.0000 C   0  0
    7.6450    0.5130    0.0000 C   0  0
    6.3660   -1.2470    0.0000 C   0  0
    5.8660   -2.1130    0.0000 C   0  0  2  0  0  0
    6.3660   -2.9790    0.0000 C   0  0
    8.0050    2.2070    0.0000 C   0  0
    7.0270    2.4150    0.0000 C   0  0
    6.7180    3.3660    0.0000 C   0  0
    6.8660   -3.8450    0.0000 C   0  0
    5.5000   -3.4790    0.0000 C   0  0
    7.2320   -2.4790    0.0000 C   0  0
    8.6740    2.9500    0.0000 C   0  0
    7.1720    4.2570    0.0000 C   0  0
    5.8270    3.8200    0.0000 C   0  0
    6.2810    4.7110    0.0000 C   0  0
    4.3660   -2.9790    0.0000 C   0  0
    9.6520    2.7420    0.0000 C   0  0
    2.8660   -3.8450    0.0000 C   0  0
    2.3660   -4.7110    0.0000 C   0  0
    2.0000   -3.3450    0.0000 C   0  0
    3.7320   -4.3450    0.0000 C   0  0
  1 18  2  0
  2 19  2  0
  3 28  2  0
  4 32  2  0
  5 33  2  0
  6 14  1  0
  6 15  1  0
  6 19  1  0
  7 18  1  0
  7 22  1  0
 20  8  1  6
  8 32  1  0
  9 32  1  0
  9 34  1  0
 10 33  1  0
 11 12  1  1
 11 13  1  0
 11 14  1  0
 12 13  1  0
 12 16  1  0
 12 17  1  0
 13 15  1  1
 14 18  1  6
 19 20  1  0
 20 21  1  0
 21 25  1  0
 21 26  1  0
 21 27  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 29  1  0
 24 30  1  0
 28 33  1  0
 29 31  1  0
 30 31  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05665

> <Synonyms>
SCH-503034

> <Origin>
Drug

> <PreferredName>
SCH-503034

> <Canonical_Smiles>
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC3CCC3)C(=O)C(=O)N)C2(C)C)C(C)(C)C

> <MMDid>
38753

> <Molecular_Formula>
C27H45N5O5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.34207

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    8.3440    5.5780    0.0000 Cl  0  0
    8.3440    3.0780    0.0000 Cl  0  0
    1.4030    4.0370    0.0000 O   0  0
    3.1350    1.0370    0.0000 O   0  0
    4.8670    7.0370    0.0000 N   0  0
    1.4030    7.0370    0.0000 N   0  0
    4.8670    5.0370    0.0000 C   0  0
    5.7330    5.5370    0.0000 C   0  0
    4.0010    5.5370    0.0000 C   0  0
    5.7330    6.5370    0.0000 C   0  0
    4.0010    6.5370    0.0000 C   0  0
    3.1350    5.0370    0.0000 C   0  0
    3.1350    7.0370    0.0000 C   0  0
    3.1350    4.0370    0.0000 C   0  0
    2.2690    3.5370    0.0000 C   0  0
    4.0010    3.5370    0.0000 C   0  0
    3.1350    8.0370    0.0000 C   0  0
    2.2690    6.5370    0.0000 C   0  0
    2.2690    2.5370    0.0000 C   0  0
    4.0010    2.5370    0.0000 C   0  0
    3.1350    2.0370    0.0000 C   0  0
    2.2690    8.5370    0.0000 C   0  0
    1.4030    8.0370    0.0000 C   0  0
    0.5370    3.5370    0.0000 C   0  0
    4.0010    0.5370    0.0000 C   0  0
  3 15  1  0
  3 24  1  0
  4 21  1  0
  4 25  1  0
  5 10  1  0
  5 11  2  0
  6 18  2  0
  6 23  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 17  2  0
 13 18  1  0
 14 15  2  0
 14 16  1  0
 15 19  1  0
 16 20  2  0
 17 22  1  0
 19 21  2  0
 20 21  1  0
 22 23  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05708

> <Synonyms>
GTS-21

> <Origin>
Drug

> <PreferredName>
GTS-21

> <Canonical_Smiles>
Cl.Cl.COc1ccc(\C=C\2/CCCN=C2c3cccnc3)c(OC)c1

> <MMDid>
38754

> <Molecular_Formula>
C19H22Cl2N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.10583342

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
   -5.2810    1.3560    0.0000 C   0  0
   -5.9960    0.9440    0.0000 C   0  0
   -5.9960    0.1190    0.0000 C   0  0
   -5.2810   -0.2940    0.0000 C   0  0
   -4.5670    0.1190    0.0000 C   0  0
   -4.5670    0.9440    0.0000 C   0  0
   -3.8520   -0.2940    0.0000 C   0  0
   -3.1380    0.1190    0.0000 N   0  0
   -2.4230   -0.2940    0.0000 N   0  0
   -1.7090    0.1190    0.0000 C   0  0
   -0.9940   -0.2940    0.0000 C   0  0
   -0.2800    0.1190    0.0000 C   0  0
    0.4340   -0.2940    0.0000 N   0  0
    1.1490    0.1190    0.0000 N   0  0
    1.8640   -0.2940    0.0000 C   0  0
    2.5780    0.1190    0.0000 C   0  0
    3.2920    1.3560    0.0000 C   0  0
    2.5780    0.9440    0.0000 C   0  0
    3.2920   -0.2940    0.0000 C   0  0
    4.0070    0.1190    0.0000 C   0  0
    4.0070    0.9440    0.0000 C   0  0
   -3.8520   -1.1190    0.0000 S   0  0
   -1.7090    0.9440    0.0000 O   0  0
   -0.2800    0.9440    0.0000 O   0  0
    1.8640   -1.1190    0.0000 S   0  0
   -3.1380    0.9440    0.0000 C   0  0
    1.1490    0.9440    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 22  2  0
  8  9  1  0
  8 26  1  0
  9 10  1  0
 10 11  1  0
 10 23  2  0
 11 12  1  0
 12 13  1  0
 12 24  2  0
 13 14  1  0
 14 15  1  0
 14 27  1  0
 15 16  1  0
 15 25  2  0
 16 18  1  0
 16 19  2  0
 17 18  2  0
 17 21  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05719

> <Synonyms>
Elesclomol

> <Origin>
Drug

> <PreferredName>
Elesclomol

> <Canonical_Smiles>
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c2ccccc2

> <MMDid>
38755

> <Molecular_Formula>
C19H20N4O2S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.102768

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    3.9310    0.0000 Cl  0  0
    6.2260    0.0000    0.0000 Cl  0  0
    4.8190    8.3660    0.0000 O   0  0
    5.8380    6.5470    0.0000 N   0  0
    6.9620    3.1380    0.0000 N   0  0
    5.2060    5.0650    0.0000 N   0  0
    3.3340    7.4750    0.0000 N   0  0
    6.9620    5.1380    0.0000 C   0  0
    6.0960    4.6380    0.0000 C   0  0
    7.8280    4.6380    0.0000 C   0  0
    7.8630    5.5720    0.0000 C   0  0
    6.0610    5.5720    0.0000 C   0  0
    6.0960    3.6380    0.0000 C   0  0
    7.8280    3.6380    0.0000 C   0  0
    8.0850    6.5470    0.0000 C   0  0
    6.4620    7.3290    0.0000 C   0  0
    7.4620    7.3290    0.0000 C   0  0
    8.6150    4.8520    0.0000 C   0  0
    4.8480    6.6340    0.0000 C   0  0
    9.0760    6.8700    0.0000 C   0  0
    4.4580    5.7190    0.0000 C   0  0
    9.6130    5.1520    0.0000 C   0  0
    9.8450    6.1670    0.0000 C   0  0
    4.3340    7.4910    0.0000 C   0  0
  3 24  2  0
  4 12  1  0
  4 16  1  0
  4 19  1  0
  5 13  1  0
  5 14  1  0
  6 12  2  0
  6 21  1  0
  7 24  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 11 18  1  0
 15 17  1  0
 15 20  1  0
 16 17  1  0
 18 22  2  0
 19 21  2  0
 19 24  1  0
 20 23  2  0
 22 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05738

> <Synonyms>
vapitadine dihydrochloride

> <Origin>
Drug

> <PreferredName>
vapitadine dihydrochloride

> <Canonical_Smiles>
Cl.Cl.NC(=O)c1cnc2n1CCc3ccccc3C24CCNCC4

> <MMDid>
38756

> <Molecular_Formula>
C17H22Cl2N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.11706642

$$$$

  SciTegic01210911002D

 27 31  0  0  1  0            999 V2000
    3.3600    8.0440    0.0000 Cl  0  0
    0.2310    3.0750    0.0000 O   0  0
    3.1560    1.3050    0.0000 O   0  0
    0.0000    0.6200    0.0000 O   0  0
    0.0000    5.4240    0.0000 O   0  0
    4.1610    2.0710    0.0000 N   0  0
    1.6900    2.5470    0.0000 C   0  0  1  0  0  0
    2.5130    2.0710    0.0000 C   0  0  1  0  0  0
    3.3370    2.5470    0.0000 C   0  0  1  0  0  0
    0.8660    2.0710    0.0000 C   0  0  2  0  0  0
    2.2390    3.2440    0.0000 C   0  0
    1.6900    3.4980    0.0000 C   0  0
    2.5130    1.1200    0.0000 C   0  0
    0.8660    1.1200    0.0000 C   0  0  2  0  0  0
    3.3370    3.4980    0.0000 C   0  0
    3.5920    3.2440    0.0000 C   0  0
    1.6900    0.6440    0.0000 C   0  0
    2.5130    3.9730    0.0000 C   0  0
    0.8660    3.9730    0.0000 C   0  0
    4.8420    1.3390    0.0000 C   0  0
    5.8160    1.5630    0.0000 C   0  0
    2.5130    4.9240    0.0000 C   0  0
    0.8660    4.9240    0.0000 C   0  0
    6.6640    1.0320    0.0000 C   0  0
    6.3470    2.4100    0.0000 C   0  0
    7.1950    1.8790    0.0000 C   0  0
    1.6900    5.4000    0.0000 C   0  0
 10  2  1  6
  2 19  1  0
  8  3  1  1
 14  4  1  6
  5 23  1  0
  6  9  1  0
  6 16  1  0
  6 20  1  0
  7  8  1  0
  7 10  1  0
  7 11  1  1
  7 12  1  6
  8  9  1  0
  8 13  1  6
  9 15  1  1
 10 14  1  0
 11 16  1  0
 12 18  2  0
 12 19  1  0
 13 17  1  0
 14 17  1  0
 15 18  1  0
 18 22  1  0
 19 23  2  0
 20 21  1  0
 21 24  1  0
 21 25  1  0
 22 27  2  0
 23 27  1  0
 24 26  1  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05762

> <Synonyms>
nalbuphine hydrochloride

> <Origin>
Drug

> <PreferredName>
nalbuphine hydrochloride

> <Canonical_Smiles>
Cl.O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c45

> <MMDid>
38757

> <Molecular_Formula>
C21H28ClNO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.17068671

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
    8.2390    3.4170    0.0000 Cl  0  0
   10.1710    3.9340    0.0000 Cl  0  0
    0.0000    6.3570    0.0000 Cl  0  5
    9.4640    8.8840    0.0000 O   0  0
   11.5850   11.0060    0.0000 O   0  0
    5.8590    4.5720    0.0000 N   0  3
    7.7910    8.4360    0.0000 N   0  0
    5.6000    3.6060    0.0000 C   0  0
    5.4880    5.9210    0.0000 C   0  0
    3.3680    3.4720    0.0000 C   0  0
    7.6910    3.8130    0.0000 C   0  0
    4.6220    5.4210    0.0000 C   0  0
    3.8680    2.6060    0.0000 C   0  0
    7.4320    2.8470    0.0000 C   0  0
    6.1180    5.5380    0.0000 C   0  0
    7.0840    5.7970    0.0000 C   0  0
    5.6870    2.6100    0.0000 C   0  0
    7.3420    6.7630    0.0000 C   0  0  1  0  0  0
    6.3760    7.0220    0.0000 C   0  0
    8.0500    7.4700    0.0000 C   0  0
    6.5940    2.1870    0.0000 C   0  0
    4.8680    2.0370    0.0000 C   0  0
    8.0500    6.0560    0.0000 C   0  0
    6.1180    7.9880    0.0000 C   0  0
    6.8250    8.6950    0.0000 C   0  0
    6.6810    1.1910    0.0000 C   0  0
    4.9550    1.0400    0.0000 C   0  0
    7.7910    5.0900    0.0000 C   0  0
    9.0150    6.3140    0.0000 C   0  0
    5.8620    0.6180    0.0000 C   0  0
    8.4980    9.1430    0.0000 C   0  0
    8.4980    4.3830    0.0000 C   0  0
    9.7220    5.6070    0.0000 C   0  0
    8.2390   10.1090    0.0000 C   0  0
    9.4640    4.6420    0.0000 C   0  0
    8.9460   10.8160    0.0000 C   0  0
    9.9120   10.5570    0.0000 C   0  0
    8.6870   11.7820    0.0000 C   0  0
   10.6190   11.2640    0.0000 C   0  0
    9.3940   12.4890    0.0000 C   0  0
   10.3600   12.2300    0.0000 C   0  0
   12.2920   11.7130    0.0000 C   0  0
   13.2580   11.4540    0.0000 C   0  0
   12.0330   12.6780    0.0000 C   0  0
  1 32  1  0
  2 35  1  0
  4 31  2  0
  5 39  1  0
  5 42  1  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  6 15  1  0
  7 20  1  0
  7 25  1  0
  7 31  1  0
  8 12  1  0
  8 13  1  0
  8 14  1  0
  8 17  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
 18 16  1  1
 17 21  2  0
 17 22  1  0
 18 19  1  6
 18 20  1  0
 18 23  1  0
 19 24  1  0
 21 26  1  0
 22 27  2  0
 23 28  2  0
 23 29  1  0
 24 25  1  0
 26 30  2  0
 27 30  1  0
 28 32  1  0
 29 33  2  0
 31 34  1  0
 32 35  2  0
 33 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 39 41  2  0
 40 41  1  0
 42 43  1  0
 42 44  1  0
M  CHG  2   3  -1   6   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05790

> <Synonyms>
SR 140333

> <Origin>
Drug

> <PreferredName>
SR 140333

> <Canonical_Smiles>
[Cl-].CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1

> <MMDid>
38758

> <Molecular_Formula>
C37H45Cl3N2O2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
654.25466113

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    3.0000    5.5370    0.0000 Cl  0  0
    0.0000    4.2560    0.0000 Cl  0  0
    7.3300    2.0370    0.0000 N   0  0
    8.1960    2.5370    0.0000 C   0  0
    9.0620    2.0370    0.0000 C   0  0
    8.1960    3.5370    0.0000 C   0  0
    9.9280    2.5370    0.0000 C   0  0
    9.0620    4.0370    0.0000 C   0  0
    9.9280    3.5370    0.0000 C   0  0
    4.7320    6.5370    0.0000 C   0  0
    3.8660    7.0370    0.0000 C   0  0
    5.5980    7.0370    0.0000 C   0  0
    3.8660    8.0370    0.0000 C   0  0
    5.5980    8.0370    0.0000 C   0  0
    4.7320    8.5370    0.0000 C   0  0
    6.4640    2.5370    0.0000 C   0  0
    4.7320    5.5370    0.0000 C   0  0
    7.3300    1.0370    0.0000 C   0  0
    5.5980    2.0370    0.0000 C   0  0
    3.8660    5.0370    0.0000 C   0  0
    5.5980    5.0370    0.0000 C   0  0
    8.1960    0.5370    0.0000 C   0  0
    4.7320    3.5370    0.0000 C   0  0
    3.8660    4.0370    0.0000 C   0  0
    5.5980    4.0370    0.0000 C   0  0
    4.7320    2.5370    0.0000 C   0  0
  1 20  1  0
  3  4  1  0
  3 16  1  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 10 17  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 15  1  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 19 26  2  0
 20 24  1  0
 21 25  2  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05792

> <Synonyms>
SR 31747

> <Origin>
Drug

> <PreferredName>
SR 31747

> <Canonical_Smiles>
Cl.CCN(C\C=C/c1ccc(C2CCCCC2)c(Cl)c1)C3CCCCC3

> <MMDid>
38759

> <Molecular_Formula>
C23H35Cl2N

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.21465442

$$$$

  SciTegic01210911002D

 14 12  0  0  1  0            999 V2000
    0.0000    1.3100    0.0000 Mg  0  2
    4.3300    2.8100    0.0000 O   0  0
    3.4640    0.3100    0.0000 O   0  0
    5.1960    0.3100    0.0000 O   0  0
    2.5980    2.8100    0.0000 O   0  0
    6.9280    1.3100    0.0000 O   0  0
    0.8660    1.8100    0.0000 O   0  5
    1.7320    0.3100    0.0000 O   0  0
    4.3300    1.8100    0.0000 C   0  0
    3.4640    1.3100    0.0000 C   0  0
    5.1960    1.3100    0.0000 C   0  0
    2.5980    1.8100    0.0000 C   0  0
    6.0620    1.8100    0.0000 C   0  0
    1.7320    1.3100    0.0000 C   0  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 14  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
M  CHG  2   1   2   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB05794

> <Synonyms>
recombinant human relaxin

> <Origin>
Drug

> <PreferredName>
recombinant human relaxin

> <Canonical_Smiles>
[Mg+2].OCC(O)C(O)C(O)C(O)C(=O)[O-]

> <MMDid>
38760

> <Molecular_Formula>
C6H11MgO7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
321.955497

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
    4.6790   -0.3930    0.0000 O   0  0
    3.3700    2.7020    0.0000 O   0  0
    3.1380    0.9860    0.0000 O   0  0
    7.4040   -2.6040    0.0000 O   0  0
    8.7020   -4.6840    0.0000 O   0  0
    8.0690   -3.0710    0.0000 O   0  0
    6.2400   -1.1440    0.0000 N   0  0
    6.2070   -3.8020    0.0000 N   0  0
    6.1100    0.5830    0.0000 C   0  0
    7.0120    0.1490    0.0000 C   0  0
    6.2450    1.5740    0.0000 C   0  0
    5.1200    0.7170    0.0000 C   0  0
    7.7030    0.8720    0.0000 C   0  0
    7.2290    1.7530    0.0000 C   0  0
    4.7400    1.6430    0.0000 C   0  0  1  0  0  0
    5.6770   -0.3180    0.0000 C   0  0
    5.3520    2.4340    0.0000 C   0  0
    5.8060   -2.0450    0.0000 C   0  0  1  0  0  0
    3.7490    1.7770    0.0000 C   0  0
    4.9730    3.3590    0.0000 C   0  0
    4.8060   -2.0450    0.0000 C   0  0
    6.4300   -2.8270    0.0000 C   0  0
    4.1830   -2.8270    0.0000 C   0  0
    5.5850    4.1500    0.0000 C   0  0
    4.4050   -3.8020    0.0000 C   0  0
    5.3060   -4.2360    0.0000 C   0  0
    2.3790    2.8360    0.0000 C   0  0
    6.9890   -4.4250    0.0000 C   0  0
    5.2050    5.0750    0.0000 C   0  0
    6.5760    4.0160    0.0000 C   0  0
    3.5360   -4.3750    0.0000 C   0  0
    5.4000   -5.2730    0.0000 C   0  0
    2.0000    3.7620    0.0000 C   0  0
    3.6050   -5.4140    0.0000 C   0  0
    4.5440   -5.8660    0.0000 C   0  0
    5.8170    5.8660    0.0000 C   0  0
    7.1870    4.8070    0.0000 C   0  0
    7.9200   -4.0600    0.0000 C   0  0
    6.8080    5.7320    0.0000 C   0  0
  1 16  2  0
  2 19  1  0
  2 27  1  0
  3 19  2  0
  4 22  2  0
  5 38  1  0
  6 38  2  0
  7 16  1  0
 18  7  1  6
  8 22  1  0
  8 26  1  0
  8 28  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 16  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 14  1  0
 15 17  1  6
 15 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 20 24  1  0
 21 23  1  0
 23 25  1  0
 24 29  2  0
 24 30  1  0
 25 26  2  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 38  1  0
 29 36  1  0
 30 37  2  0
 31 34  2  0
 32 35  2  0
 34 35  1  0
 36 39  2  0
 37 39  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05796

> <Synonyms>
SLV 306

> <Origin>
Drug

> <PreferredName>
SLV 306

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)CC2(CCCC2)C(=O)N[C@H]3CCc4ccccc4N(CC(=O)O)C3=O

> <MMDid>
38761

> <Molecular_Formula>
C31H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.272988

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    9.4650    0.2500    0.0000 S   0  0
    8.5990   -0.2500    0.0000 S   0  0
   12.9290    1.2500    0.0000 O   0  0
    5.1350   -1.2500    0.0000 O   0  0
   12.0630   -0.2500    0.0000 N   0  0
    6.0010    0.2500    0.0000 N   0  0
   15.5270   -0.2500    0.0000 N   0  0
    2.5370    0.2500    0.0000 N   0  0
   11.1970    0.2500    0.0000 C   0  0
    6.8670   -0.2500    0.0000 C   0  0
   13.7950   -0.2500    0.0000 C   0  0
    4.2690    0.2500    0.0000 C   0  0
   10.3310   -0.2500    0.0000 C   0  0
    7.7330    0.2500    0.0000 C   0  0
   12.9290    0.2500    0.0000 C   0  0
    5.1350   -0.2500    0.0000 C   0  0
   14.6610    0.2500    0.0000 C   0  0
    3.4030   -0.2500    0.0000 C   0  0
  1  2  1  0
  1 13  1  0
  2 14  1  0
  3 15  2  0
  4 16  2  0
  5  9  1  0
  5 15  1  0
  6 10  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 11 17  1  0
 12 16  1  0
 12 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05800

> <Synonyms>
beta alethine

> <Origin>
Drug

> <PreferredName>
beta alethine

> <Canonical_Smiles>
NCCC(=O)NCCSSCCNC(=O)CCN

> <MMDid>
38762

> <Molecular_Formula>
C10H22N4O2S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.118418

$$$$

  SciTegic01210911002D

 32 36  0  0  1  0            999 V2000
    2.9960   -2.5350    0.0000 Si  0  0
    7.9220    4.1410    0.0000 O   0  0
    9.3060    1.7070    0.0000 O   0  0
    5.3080    2.5720    0.0000 O   0  0
    9.6920    4.1170    0.0000 O   0  0
    6.1740    1.0720    0.0000 N   0  0
    7.4510   -1.2290    0.0000 N   0  0
    5.8420   -0.5030    0.0000 C   0  0
    5.4370    0.4050    0.0000 C   0  0
    5.4050   -1.4420    0.0000 C   0  0
    7.0400    0.5720    0.0000 C   0  0
    3.9920   -2.4430    0.0000 C   0  0
    4.4100   -1.5340    0.0000 C   0  0
    6.8300   -0.4000    0.0000 C   0  0
    7.9060    2.0720    0.0000 C   0  0
    8.8160    2.5790    0.0000 C   0  0  2  0  0  0
    7.0400    2.5720    0.0000 C   0  0
    7.9060    1.0720    0.0000 C   0  0
    6.1740    2.0720    0.0000 C   0  0
    6.0070   -2.2850    0.0000 C   0  0
    9.8160    2.5670    0.0000 C   0  0
    7.0240    3.6130    0.0000 C   0  0
    2.0000   -2.6270    0.0000 C   0  0
    3.0880   -3.5310    0.0000 C   0  0
    2.9040   -1.5390    0.0000 C   0  0
    7.0370   -2.1780    0.0000 C   0  0
    8.8240    3.6200    0.0000 C   0  0
    5.5520   -3.2630    0.0000 C   0  0
   10.3060    1.6950    0.0000 C   0  0
    7.6830   -3.0410    0.0000 C   0  0
    6.1780   -4.1410    0.0000 C   0  0
    7.2510   -4.0290    0.0000 C   0  0
  1 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 22  1  0
  2 27  1  0
 16  3  1  1
  4 19  2  0
  5 27  2  0
  6  9  1  0
  6 11  1  0
  6 19  1  0
  7 14  2  0
  7 26  1  0
  8  9  1  0
  8 10  2  0
  8 14  1  0
 10 13  1  0
 10 20  1  0
 11 14  1  0
 11 18  2  0
 12 13  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 16 21  1  6
 16 27  1  0
 17 19  1  0
 17 22  1  0
 20 26  2  0
 20 28  1  0
 21 29  1  0
 26 30  1  0
 28 31  2  0
 30 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05806

> <Synonyms>
BNP 1350

> <Origin>
Drug

> <PreferredName>
BNP 1350

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CC[Si](C)(C)C)c5ccccc5nc34)C2=O

> <MMDid>
38763

> <Molecular_Formula>
C25H28N2O4Si

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.181835

$$$$

  SciTegic01210911002D

 29 33  0  0  1  0            999 V2000
    3.7320   -3.0810    0.0000 O   0  0
    2.8720   -1.5780    0.0000 O   0  0
   11.6710    2.3830    0.0000 N   0  0
    7.3930   -1.0290    0.0000 C   0  0
    8.2590   -1.5290    0.0000 C   0  0
    9.1250   -1.0290    0.0000 C   0  0
    9.1250   -0.0290    0.0000 C   0  0  2  0  0  0
    6.4830   -1.5360    0.0000 C   0  0  2  0  0  0
    7.3930   -0.0290    0.0000 C   0  0
    8.2590    0.4710    0.0000 C   0  0
    8.2750   -2.5710    0.0000 C   0  0
   10.0710   -1.3340    0.0000 C   0  0
    6.4750   -2.5780    0.0000 C   0  0
    5.5560   -0.9720    0.0000 C   0  0
   10.0710    0.2760    0.0000 C   0  0
    7.3770   -3.0980    0.0000 C   0  0
    9.1250    0.9710    0.0000 C   0  0
    6.4910   -0.5360    0.0000 C   0  0
   10.6550   -0.5290    0.0000 C   0  0
    5.5400   -3.1270    0.0000 C   0  0
    4.6080   -1.5000    0.0000 C   0  0
    4.6000   -2.5850    0.0000 C   0  0  2  0  0  0
   10.3820    1.2260    0.0000 C   0  0
    9.7140    1.9700    0.0000 C   0  0
   11.3600    1.4320    0.0000 C   0  0
    2.8680   -2.5780    0.0000 C   0  0
   10.0250    2.9210    0.0000 C   0  0
   11.0030    3.1270    0.0000 C   0  0
    2.0000   -3.0750    0.0000 C   0  0
 22  1  1  1
  1 26  1  0
  2 26  2  0
  3 25  2  0
  3 28  1  0
  4  5  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6 12  1  0
  7 10  1  6
  7 15  1  0
  7 17  1  1
  8 13  1  0
  8 14  1  6
  8 18  1  1
  9 10  1  0
 11 16  1  0
 12 19  1  0
 13 16  2  0
 13 20  1  0
 14 21  1  0
 15 19  2  0
 15 23  1  0
 20 22  1  0
 21 22  1  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 26 29  1  0
 27 28  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05812

> <Synonyms>
abiraterone acetate

> <Origin>
Drug

> <PreferredName>
abiraterone acetate

> <Canonical_Smiles>
CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC=C4c5cccnc5)C3CC=C2C1

> <MMDid>
38764

> <Molecular_Formula>
C26H33NO2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.251129

$$$$

  SciTegic01210911002D

 88 95  0  0  1  0            999 V2000
   15.9390   -6.4070    0.0000 O   0  0
   17.2350   -5.9880    0.0000 O   0  0
   12.3350   -6.2810    0.0000 O   0  0
   20.0840   -3.7780    0.0000 O   0  0
   10.6420   -3.0980    0.0000 O   0  0
    3.9640    4.3450    0.0000 O   0  0
    2.8480    8.5140    0.0000 O   0  0
    4.6320    3.6010    0.0000 O   0  0
    6.3250    0.4180    0.0000 O   0  0
   12.5530   -0.0400    0.0000 O   0  0
    9.5710    1.9870    0.0000 O   0  0
    8.6390   -0.8650    0.0000 O   0  0
   15.1310    2.2740    0.0000 O   0  0
   15.5810   -4.7120    0.0000 N   0  0
   13.6240   -5.1240    0.0000 N   0  0
   18.2550   -4.5890    0.0000 N   0  0
   12.2890   -3.6360    0.0000 N   0  0
   10.6890   -7.3530    0.0000 N   0  0
   19.3820   -2.1950    0.0000 N   0  0
    3.8160    7.0180    0.0000 N   0  0
    5.2530    5.5020    0.0000 N   0  0
   11.2640   -1.1970    0.0000 N   0  0
    6.2780    3.0630    0.0000 N   0  0
    7.6140    1.5740    0.0000 N   0  0
    9.9280    0.2920    0.0000 N   0  0
    4.6780   -0.6540    0.0000 N   0  0
    8.1620    6.2220    0.0000 N   0  0
    7.2130    7.5320    0.0000 N   0  0
   16.5330   -4.4050    0.0000 C   0  0
   16.5350   -3.4050    0.0000 C   0  0
   15.5840   -3.0940    0.0000 C   0  0
   14.9950   -3.9020    0.0000 C   0  0
   14.2920   -5.8690    0.0000 C   0  0
   15.2710   -5.6620    0.0000 C   0  0
   13.9820   -6.8190    0.0000 C   0  0
   17.3410   -4.9940    0.0000 C   0  0
   14.6490   -7.5640    0.0000 C   0  0
   14.3390   -8.5140    0.0000 C   0  0
   15.6280   -7.3570    0.0000 C   0  0
   12.6460   -5.3310    0.0000 C   0  0
   11.9780   -4.5860    0.0000 C   0  0
   18.3620   -3.5940    0.0000 C   0  0
   11.0000   -4.7930    0.0000 C   0  0
   10.6890   -5.7430    0.0000 C   0  0
   19.2760   -3.1890    0.0000 C   0  0
    9.7430   -6.0480    0.0000 C   0  0
   11.2720   -6.5480    0.0000 C   0  0
   11.6210   -2.8920    0.0000 C   0  0
    9.7430   -7.0480    0.0000 C   0  0
    3.6070    6.0400    0.0000 C   0  0
    2.6120    5.9370    0.0000 C   0  0
   11.9320   -1.9410    0.0000 C   0  0
    8.8770   -5.5480    0.0000 C   0  0
    2.2070    6.8520    0.0000 C   0  0
    5.9210    4.7580    0.0000 C   0  0
    5.9670    2.1120    0.0000 C   0  0
    8.8770   -7.5480    0.0000 C   0  0
    4.2750    5.2960    0.0000 C   0  0
    4.9890    1.9060    0.0000 C   0  0
    2.9510    7.5190    0.0000 C   0  0
    6.8990    4.9640    0.0000 C   0  0
    8.0110   -6.0480    0.0000 C   0  0
    5.6100    3.8070    0.0000 C   0  0
    8.0110   -7.0480    0.0000 C   0  0
    4.6780    0.9560    0.0000 C   0  0
   10.9060    0.4980    0.0000 C   0  0
    6.6350    1.3680    0.0000 C   0  0
   11.5740   -0.2460    0.0000 C   0  0
    3.7320    0.6510    0.0000 C   0  0
    8.2820    0.8300    0.0000 C   0  0
    7.2100    5.9140    0.0000 C   0  0
   11.2170    1.4490    0.0000 C   0  0
    3.7320   -0.3490    0.0000 C   0  0
    5.2620    0.1510    0.0000 C   0  0
    9.2600    1.0360    0.0000 C   0  0
    7.9710   -0.1200    0.0000 C   0  0
    2.8660    1.1510    0.0000 C   0  0
   12.1960    1.6550    0.0000 C   0  0
    2.8660   -0.8490    0.0000 C   0  0
    6.6240    6.7240    0.0000 C   0  0
    2.0000    0.6510    0.0000 C   0  0
    2.0000   -0.3490    0.0000 C   0  0
    8.1630    7.2220    0.0000 C   0  0
   12.8640    0.9110    0.0000 C   0  0
   12.5060    2.6050    0.0000 C   0  0
   13.8420    1.1170    0.0000 C   0  0
   13.4850    2.8120    0.0000 C   0  0
   14.1530    2.0670    0.0000 C   0  0
  1 34  2  0
  2 36  2  0
  3 40  2  0
  4 45  2  0
  5 48  2  0
  6 58  2  0
  7 60  2  0
  8 63  2  0
  9 67  2  0
 10 68  2  0
 11 75  2  0
 12 76  1  0
 13 88  1  0
 14 29  1  0
 14 32  1  0
 14 34  1  0
 15 33  1  0
 15 40  1  0
 16 36  1  0
 16 42  1  0
 17 41  1  0
 17 48  1  0
 18 47  1  0
 18 49  1  0
 19 45  1  0
 20 50  1  0
 20 60  1  0
 21 55  1  0
 21 58  1  0
 22 52  1  0
 22 68  1  0
 23 56  1  0
 23 63  1  0
 24 67  1  0
 24 70  1  0
 25 66  1  0
 25 75  1  0
 26 73  1  0
 26 74  1  0
 27 71  1  0
 27 83  1  0
 28 80  1  0
 28 83  2  0
 29 30  1  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 40 41  1  0
 41 43  1  0
 42 45  1  0
 43 44  1  0
 44 46  1  0
 44 47  2  0
 46 49  2  0
 46 53  1  0
 48 52  1  0
 49 57  1  0
 50 51  1  0
 50 58  1  0
 51 54  1  0
 53 62  2  0
 54 60  1  0
 55 61  1  0
 55 63  1  0
 56 59  1  0
 56 67  1  0
 57 64  2  0
 59 65  1  0
 61 71  1  0
 62 64  1  0
 65 69  1  0
 65 74  2  0
 66 68  1  0
 66 72  1  0
 69 73  2  0
 69 77  1  0
 70 75  1  0
 70 76  1  0
 71 80  2  0
 72 78  1  0
 73 79  1  0
 77 81  2  0
 78 84  2  0
 78 85  1  0
 79 82  2  0
 81 82  1  0
 84 86  1  0
 85 87  2  0
 86 88  2  0
 87 88  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05815

> <Synonyms>
GnRH pharmaccine

> <Origin>
Drug

> <PreferredName>
GnRH pharmaccine

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CO)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(Cc6cnc[nH]6)NC(=O)C7CCC(=O)N7)C(=O)N8CCCC8C(=O)NCC(=O)N

> <MMDid>
38765

> <Molecular_Formula>
C60H73N15O13

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
15

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1211.55123

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    5.4640    2.7500    0.0000 Cl  0  0
    5.4640   -0.2500    0.0000 S   0  0
    2.8660    0.2500    0.0000 S   0  0
    5.9640    0.6160    0.0000 O   0  0
    4.9640   -1.1160    0.0000 O   0  0
    2.3660   -0.6160    0.0000 O   0  0
    3.3660    1.1160    0.0000 O   0  0
    4.5980   -1.7500    0.0000 O   0  0
    4.5980    0.2500    0.0000 N   0  0
    3.7320   -0.2500    0.0000 N   0  0
    2.8660   -1.7500    0.0000 N   0  0
    4.5980    1.2500    0.0000 C   0  0
    6.3300   -0.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    3.7320   -1.2500    0.0000 C   0  0
    2.0000    0.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
  1 14  1  0
  2  4  2  0
  2  5  2  0
  2  9  1  0
  2 13  1  0
  3  6  2  0
  3  7  2  0
  3 10  1  0
  3 16  1  0
  8 15  2  0
  9 10  1  0
  9 12  1  0
 10 15  1  0
 11 15  1  0
 11 17  1  0
 12 14  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05817

> <Synonyms>
VNP 40101M

> <Origin>
Drug

> <PreferredName>
VNP 40101M

> <Canonical_Smiles>
CNC(=O)N(N(CCCl)S(=O)(=O)C)S(=O)(=O)C

> <MMDid>
38766

> <Molecular_Formula>
C6H14ClN3O5S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.00634171

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    2.0000   -0.7500    0.0000 Cl  0  0
    8.0620    1.7500    0.0000 S   0  0
    5.4640   -2.7500    0.0000 S   0  0
    4.5980    1.7500    0.0000 N   0  0
    3.7320    0.2500    0.0000 N   0  0
    5.4640    0.2500    0.0000 N   0  0
    5.4640    2.2500    0.0000 C   0  0
    6.3300    1.7500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    3.7320    2.2500    0.0000 C   0  0
    7.1960    2.2500    0.0000 C   0  0
    3.7320   -0.7500    0.0000 C   0  0
    6.3300    3.7500    0.0000 C   0  0
    7.1960    3.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    4.5980   -2.2500    0.0000 C   0  0
    2.8660   -2.2500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    8.9280    2.2500    0.0000 C   0  0
    5.4640   -3.7500    0.0000 C   0  0
  1 17  1  0
  2 12  1  0
  2 21  1  0
  3 18  1  0
  3 22  1  0
  4  7  1  0
  4  9  1  0
  4 11  1  0
  5  9  2  0
  5 13  1  0
  6  9  1  0
  7  8  2  0
  7 10  1  0
  8 12  1  0
 10 14  2  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05824

> <Synonyms>
CNS-5161

> <Origin>
Drug

> <PreferredName>
CNS-5161

> <Canonical_Smiles>
CSc1cccc(c1)N(C)\C(=N\c2cc(SC)ccc2Cl)\N

> <MMDid>
38767

> <Molecular_Formula>
C16H18ClN3S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.06306671

$$$$

  SciTegic01210911002D

 21 24  0  0  1  0            999 V2000
    8.6500    2.1130    0.0000 O   0  0
    2.0000   -2.1950    0.0000 O   0  0
    7.3930   -0.1420    0.0000 C   0  0
    7.3930    0.8580    0.0000 C   0  0
    6.5270   -0.6420    0.0000 C   0  0
    5.6610   -0.1420    0.0000 C   0  0
    6.5270    1.3580    0.0000 C   0  0
    5.6610    0.8580    0.0000 C   0  0
    8.3390    1.1620    0.0000 C   0  0
    6.5430   -1.6840    0.0000 C   0  0  1  0  0  0
    8.3390   -0.4470    0.0000 C   0  0
    4.7510   -0.6490    0.0000 C   0  0
    8.9230    0.3580    0.0000 C   0  0
    5.6450   -2.2120    0.0000 C   0  0
    7.3930    1.8580    0.0000 C   0  0
    4.7430   -1.6910    0.0000 C   0  0
    3.8240   -0.0850    0.0000 C   0  0
    7.4150   -2.1740    0.0000 C   0  0
    2.8760   -0.6130    0.0000 C   0  0
    3.8080   -2.2410    0.0000 C   0  0
    2.8680   -1.6980    0.0000 C   0  0
  1  9  1  0
  2 21  2  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  4  7  1  0
  4  9  1  0
  4 15  1  0
  5  6  1  0
  5 10  1  0
  6  8  1  0
  6 12  1  0
  7  8  1  0
  9 13  1  0
 10 14  1  0
 10 18  1  6
 11 13  1  0
 12 16  1  0
 12 17  1  0
 14 16  1  0
 16 20  2  0
 17 19  1  0
 19 21  1  0
 20 21  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05830

> <Synonyms>
7a-methyl-19-nortestosterone

> <Origin>
Drug

> <PreferredName>
7a-methyl-19-nortestosterone

> <Canonical_Smiles>
C[C@@H]1CC2=CC(=O)CCC2C3CCC4(C)C(O)CCC4C13

> <MMDid>
38768

> <Molecular_Formula>
C19H28O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.20893

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
    0.0000    3.7340    0.0000 Cl  0  0
    3.0000    4.6590    0.0000 S   0  0
    4.4230    2.7080    0.0000 O   0  0
    6.3200    4.4680    0.0000 O   0  0
    3.7810    3.9680    0.0000 O   0  0
    6.9920    2.3990    0.0000 O   0  0
    4.3660    0.6200    0.0000 O   0  0
    4.7320    4.6590    0.0000 N   0  0
    3.8660    6.1590    0.0000 N   0  0
    4.7320    7.6590    0.0000 N   0  0
    5.7320    3.6590    0.0000 C   0  0  2  0  0  0
    4.7320    3.6590    0.0000 C   0  0  1  0  0  0
    6.0410    2.7080    0.0000 C   0  0  1  0  0  0
    5.2320    2.1200    0.0000 C   0  0  1  0  0  0
    5.2320    1.1200    0.0000 C   0  0
    5.5980    5.1590    0.0000 C   0  0
    3.8660    5.1590    0.0000 C   0  0
    5.5980    6.1590    0.0000 C   0  0
    4.7320    6.6590    0.0000 C   0  0
  2 17  2  0
  3 12  1  0
  3 14  1  0
 11  4  1  1
 12  5  1  6
 13  6  1  6
  7 15  1  0
 12  8  1  1
  8 16  1  0
  8 17  1  0
  9 17  1  0
  9 19  2  0
 10 19  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 16 18  2  0
 18 19  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05837

> <Synonyms>
OSI-7836

> <Origin>
Drug

> <PreferredName>
OSI-7836

> <Canonical_Smiles>
Cl.NC1=NC(=S)N(C=C1)[C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O

> <MMDid>
38769

> <Molecular_Formula>
C9H14ClN3O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.03427071

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
    9.8840   -2.8700    0.0000 Cl  0  0
    8.1720   -2.6120    0.0000 O   0  0
    4.9250    1.8860    0.0000 O   0  0
    7.5390   -1.0000    0.0000 N   0  0
   12.0440   -0.1620    0.0000 N   0  0
    3.2700    1.3760    0.0000 N   0  0
    5.5140   -0.0250    0.0000 C   0  0  1  0  0  0
    6.1380    0.7570    0.0000 C   0  0
    7.1380    0.7570    0.0000 C   0  0
    5.7370   -1.0000    0.0000 C   0  0
    7.7610   -0.0250    0.0000 C   0  0
    4.5390    0.1980    0.0000 C   0  0
    6.6380   -1.4340    0.0000 C   0  0
   12.8870   -0.7000    0.0000 C   0  0
   12.2960    0.8060    0.0000 C   0  0
   13.6590   -0.0650    0.0000 C   0  0
   13.2940    0.8660    0.0000 C   0  0
    4.8670   -1.5730    0.0000 C   0  0
   11.1130   -0.5270    0.0000 C   0  0
    8.3210   -1.6230    0.0000 C   0  0
    6.7320   -2.4710    0.0000 C   0  0
    4.2450    1.1530    0.0000 C   0  0
    9.2520   -1.2580    0.0000 C   0  0
    4.9370   -2.6120    0.0000 C   0  0
    5.8760   -3.0640    0.0000 C   0  0
   10.9640   -1.5160    0.0000 C   0  0
   10.3310    0.0960    0.0000 C   0  0
   10.0330   -1.8810    0.0000 C   0  0
    9.4000   -0.2690    0.0000 C   0  0
    2.9750    2.3310    0.0000 C   0  0
    3.6550    3.0640    0.0000 C   0  0
    2.0000    2.5540    0.0000 C   0  0
  1 28  1  0
  2 20  2  0
  3 22  2  0
  4 11  1  0
  4 13  1  0
  4 20  1  0
  5 14  1  0
  5 15  1  0
  5 19  1  0
  6 22  1  0
  6 30  1  0
  7  8  1  0
  7 10  1  0
  7 12  1  1
  8  9  1  0
  9 11  1  0
 10 13  2  0
 10 18  1  0
 12 22  1  0
 13 21  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 18 24  2  0
 19 26  2  0
 19 27  1  0
 20 23  1  0
 21 25  2  0
 23 28  2  0
 23 29  1  0
 24 25  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 30 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05838

> <Synonyms>
OPC-51803

> <Origin>
Drug

> <PreferredName>
OPC-51803

> <Canonical_Smiles>
CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14

> <MMDid>
38770

> <Molecular_Formula>
C26H32ClN3O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.21830471

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    4.5980    2.7500    0.0000 N   0  0
    2.0000   -2.7500    0.0000 N   0  0
    3.7320    1.2500    0.0000 C   0  0
    4.5980    1.7500    0.0000 C   0  0
    3.7320    0.2500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    2.8660   -1.2500    0.0000 C   0  0
    5.4640    3.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
    3.7320   -2.7500    0.0000 C   0  0
    2.8660   -3.2500    0.0000 C   0  0
  1  4  1  0
  1  8  1  0
  2 10  2  0
  2 12  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  9  2  0
  7 10  1  0
  9 11  1  0
 11 12  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05855

> <Synonyms>
TC-2403-12

> <Origin>
Drug

> <PreferredName>
TC-2403-12

> <Canonical_Smiles>
CNCC\C=C\c1cccnc1

> <MMDid>
38771

> <Molecular_Formula>
C10H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.115698

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    3.4030   -1.5170    0.0000 O   0  0
    5.1350    1.4830    0.0000 N   0  0
    2.5370   -0.0170    0.0000 N   0  0
    6.0010   -0.0170    0.0000 C   0  0
    6.0010    0.9830    0.0000 C   0  0
    5.1350   -0.5170    0.0000 C   0  0
    4.2690   -0.0170    0.0000 C   0  0
    6.8950   -0.5520    0.0000 C   0  0
    6.8950    1.5170    0.0000 C   0  0
    4.2690    0.9830    0.0000 C   0  0
    7.8010   -0.0380    0.0000 C   0  0
    7.8010    1.0040    0.0000 C   0  0
    3.4030   -0.5170    0.0000 C   0  0
  1 13  2  0
  2  5  2  0
  2 10  1  0
  3 13  1  0
  4  5  1  0
  4  6  2  0
  4  8  1  0
  5  9  1  0
  6  7  1  0
  7 10  2  0
  7 13  1  0
  8 11  2  0
  9 12  2  0
 11 12  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05861

> <Synonyms>
TASQ

> <Origin>
Drug

> <PreferredName>
TASQ

> <Canonical_Smiles>
NC(=O)c1cnc2ccccc2c1

> <MMDid>
38772

> <Molecular_Formula>
C10H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.063663

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
    5.5980   -2.4930    0.0000 O   0  0
    6.3300   -2.4930    0.0000 O   0  0
    5.0980    0.3730    0.0000 O   0  0
    6.8300    1.3730    0.0000 O   0  0
    8.5620    1.3730    0.0000 O   0  0
    7.6960    4.8730    0.0000 O   0  0
    7.6960    2.8730    0.0000 N   0  0
    9.4280    4.8730    0.0000 N   0  0
    5.9640   -1.1270    0.0000 C   0  0  1  0  0  0
    6.8300   -1.6270    0.0000 C   0  0  2  0  0  0
    5.0980   -1.6270    0.0000 C   0  0  2  0  0  0
    4.5980   -2.4930    0.0000 C   0  0  1  0  0  0
    5.9640   -0.1270    0.0000 C   0  0  1  0  0  0
    7.3300   -2.4930    0.0000 C   0  0
    7.6960   -1.1270    0.0000 C   0  0
    6.8300    0.3730    0.0000 C   0  0  1  0  0  0
    7.6960   -0.1270    0.0000 C   0  0
    4.2320   -1.1270    0.0000 C   0  0
    3.7320   -2.9930    0.0000 C   0  0
    3.7320   -3.9930    0.0000 C   0  0
    5.0980    1.3730    0.0000 C   0  0
    7.6960    1.8730    0.0000 C   0  0
    2.8660   -4.4930    0.0000 C   0  0
    2.8660   -5.4930    0.0000 C   0  0
    2.0000   -3.9930    0.0000 C   0  0
    8.5620    3.3730    0.0000 C   0  0  2  0  0  0
    9.4280    2.8730    0.0000 C   0  0
    8.5620    4.3730    0.0000 C   0  0
    9.4280    1.8730    0.0000 C   0  0
   10.2940    3.3730    0.0000 C   0  0
  1 11  1  0
  1 12  1  0
 10  2  1  1
  2 14  1  0
 13  3  1  6
  3 21  1  0
 16  4  1  6
  4 22  1  0
  5 22  2  0
  6 28  2  0
  7 22  1  0
 26  7  1  1
  8 28  1  0
  9 10  1  1
  9 11  1  0
  9 13  1  0
 10 14  1  6
 10 15  1  0
 11 12  1  0
 11 18  1  6
 12 19  1  6
 13 16  1  0
 15 17  1  0
 16 17  1  0
 19 20  1  0
 20 23  2  0
 23 24  1  0
 23 25  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05864

> <Synonyms>
PPI-2458

> <Origin>
Drug

> <PreferredName>
PPI-2458

> <Canonical_Smiles>
CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]3(C)O[C@@H]3CC=C(C)C)OC(=O)N[C@H](C(C)C)C(=O)N

> <MMDid>
38773

> <Molecular_Formula>
C22H36N2O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.257338

$$$$

  SciTegic01210911002D

 55 61  0  0  1  0            999 V2000
   11.4420   -2.2310    0.0000 S   0  0
    2.3100   -0.4910    0.0000 O   0  0
    3.8100    0.3750    0.0000 O   0  0
    6.0420   -2.2230    0.0000 O   0  0
    8.1060    1.0840    0.0000 O   0  0
    8.1790   -1.9320    0.0000 O   0  0
    9.3640   -4.6860    0.0000 O   0  0
    8.9500   -3.0040    0.0000 O   0  0
   11.1300    4.6140    0.0000 O   0  0
    4.6760   -0.8570    0.0000 N   0  0
    7.2740   -1.3570    0.0000 N   0  0
    7.7000   -4.2030    0.0000 N   0  0
   11.1060    1.0840    0.0000 N   0  0
   12.1000   -0.7530    0.0000 N   0  0
   13.2220   -2.1380    0.0000 N   0  0
    3.8100   -1.3570    0.0000 C   0  0  1  0  0  0
    3.8100   -2.3570    0.0000 C   0  0  1  0  0  0
    2.9440   -1.8570    0.0000 C   0  0
    4.6760   -2.8570    0.0000 C   0  0
    3.3100   -0.4910    0.0000 C   0  0
    6.4080   -0.8570    0.0000 C   0  0  2  0  0  0
    5.5420   -1.3570    0.0000 C   0  0
    6.6170    0.1150    0.0000 C   0  0
    7.6060    0.2180    0.0000 C   0  0  2  0  0  0
    8.0110   -0.6900    0.0000 C   0  0
    4.6760   -3.8570    0.0000 C   0  0
    3.8100   -4.3570    0.0000 C   0  0
    7.2740   -2.3570    0.0000 C   0  0
    7.0080   -3.4820    0.0000 C   0  0  2  0  0  0
    4.3100   -5.2230    0.0000 C   0  0
    6.1420   -3.9820    0.0000 C   0  0
    5.2760   -5.4820    0.0000 C   0  0
    6.1420   -4.9820    0.0000 C   0  0
    9.1060    1.0840    0.0000 C   0  0
   10.3350   -4.4460    0.0000 C   0  0
    8.6720   -3.9640    0.0000 C   0  0
   11.0990   -5.0910    0.0000 C   0  0
   10.7120   -3.5200    0.0000 C   0  0
    9.6060    1.9500    0.0000 C   0  0
   11.9490   -4.5640    0.0000 C   0  0
   11.7100   -3.5930    0.0000 C   0  0
    9.6060    0.2180    0.0000 C   0  0
   10.6060    1.9500    0.0000 C   0  0
   10.6060    0.2180    0.0000 C   0  0
    9.0710    2.8440    0.0000 C   0  0
   11.1410    2.8440    0.0000 C   0  0
    9.5850    3.7500    0.0000 C   0  0
   11.1060   -0.6480    0.0000 C   0  0
   10.6270    3.7500    0.0000 C   0  0
   10.6990   -1.5620    0.0000 C   0  0
   12.3080   -1.7310    0.0000 C   0  0
   10.6340    5.4820    0.0000 C   0  0
   14.0310   -1.5500    0.0000 C   0  0
   14.9440   -1.9570    0.0000 C   0  0
   13.9260   -0.5550    0.0000 C   0  0
  1 50  1  0
  1 51  1  0
  2 20  1  0
  3 20  2  0
  4 22  2  0
 24  5  1  1
  5 34  1  0
  6 28  2  0
  7 35  1  0
  7 36  1  0
  8 36  2  0
  9 49  1  0
  9 52  1  0
 16 10  1  1
 10 22  1  0
 11 21  1  0
 11 25  1  0
 11 28  1  0
 29 12  1  1
 12 36  1  0
 13 43  2  0
 13 44  1  0
 14 48  1  0
 14 51  2  0
 15 51  1  0
 15 53  1  0
 16 17  1  0
 16 18  1  0
 16 20  1  6
 17 18  1  0
 17 19  1  6
 19 26  2  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 27 30  1  0
 28 29  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 33  1  0
 34 39  2  0
 34 42  1  0
 35 37  1  0
 35 38  1  0
 37 40  1  0
 38 41  1  0
 39 43  1  0
 39 45  1  0
 40 41  1  0
 42 44  2  0
 43 46  1  0
 44 48  1  0
 45 47  2  0
 46 49  2  0
 47 49  1  0
 48 50  2  0
 53 54  1  0
 53 55  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05868

> <Synonyms>
BILN 2061

> <Origin>
Drug

> <PreferredName>
BILN 2061

> <Canonical_Smiles>
COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC6CCCC6)cc(nc2c1)c7csc(NC(C)C)n7

> <MMDid>
38774

> <Molecular_Formula>
C40H50N6O8S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.341085

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    3.7320    0.2500    0.0000 O   0  0
    4.5980   -1.2500    0.0000 O   0  0
    5.4640    1.2500    0.0000 O   0  0
    2.8660   -0.2500    0.0000 C   0  0
    2.0000    0.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
  1  4  1  0
  1  6  1  0
  2  6  2  0
  3  7  2  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05869

> <Synonyms>
CTI-01

> <Origin>
Drug

> <PreferredName>
CTI-01

> <Canonical_Smiles>
CCOC(=O)C(=O)C

> <MMDid>
38775

> <Molecular_Formula>
C5H8O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.047345

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    7.1960   -3.5190    0.0000 Cl  0  0
    8.9280    0.4810    0.0000 S   0  0
    5.4640   -2.5190    0.0000 O   0  0
    8.5620    3.5190    0.0000 O   0  0
    7.1960    0.4810    0.0000 N   0  0
    7.1960   -0.5190    0.0000 C   0  0
    8.0620    1.9810    0.0000 C   0  0
    6.3300   -2.0190    0.0000 C   0  0
    6.3300   -1.0190    0.0000 C   0  0
    8.8710    2.5680    0.0000 C   0  0
    8.0620    0.9810    0.0000 C   0  0
    8.0620   -1.0190    0.0000 C   0  0
    4.5980   -2.0190    0.0000 C   0  0
    7.1960   -2.5190    0.0000 C   0  0
    8.0620   -2.0190    0.0000 C   0  0
    7.2530    2.5680    0.0000 C   0  0
    3.7320   -2.5190    0.0000 C   0  0
    2.8660   -2.0190    0.0000 C   0  0
    9.8220    2.2590    0.0000 C   0  0
    7.5620    3.5190    0.0000 C   0  0
    2.0000   -2.5190    0.0000 C   0  0
    2.8660   -1.0190    0.0000 C   0  0
  1 14  1  0
  2 11  2  0
  3  8  1  0
  3 13  1  0
  4 10  1  0
  4 20  1  0
  5  6  1  0
  5 11  1  0
  6  9  2  0
  6 12  1  0
  7 10  2  0
  7 11  1  0
  7 16  1  0
  8  9  1  0
  8 14  2  0
 10 19  1  0
 12 15  2  0
 13 17  1  0
 14 15  1  0
 16 20  2  0
 17 18  2  0
 18 21  1  0
 18 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05871

> <Synonyms>
UC-781

> <Origin>
Drug

> <PreferredName>
UC-781

> <Canonical_Smiles>
CC(=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl)C

> <MMDid>
38776

> <Molecular_Formula>
C17H18ClNO2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.07467771

$$$$

  SciTegic01210911002D

 95 98  0  0  1  0            999 V2000
    3.4030    5.7490    0.0000 S   0  0
   19.3700   -1.1970    0.0000 O   0  0
   22.9660   -0.9400    0.0000 O   0  0
   18.1250   -1.7510    0.0000 O   0  0
   20.3600    0.4330    0.0000 O   0  0
   15.5270   -4.2510    0.0000 O   0  0
   16.3930    0.2490    0.0000 O   0  0
   12.9290   -1.7510    0.0000 O   0  0
   13.7950   -6.2510    0.0000 O   0  0
   12.0630   -1.2510    0.0000 O   0  0
    9.4650    1.2490    0.0000 O   0  0
    6.0010    4.2490    0.0000 O   0  0
    8.5990    1.7490    0.0000 O   0  0
    3.4030    1.7490    0.0000 O   0  0
   19.9050   -2.8450    0.0000 N   0  0
   21.7620    1.4510    0.0000 N   0  0
   21.2720   -0.5790    0.0000 N   0  0
   17.2590   -3.2510    0.0000 N   0  0
   20.5860    3.0690    0.0000 N   0  0
   14.6610   -2.7510    0.0000 N   0  0
   25.1960   -2.9470    0.0000 N   0  0
   18.4160    4.5820    0.0000 N   0  0
   12.0630   -3.2510    0.0000 N   0  0
   18.1250    0.2490    0.0000 N   0  0
   19.8170    5.6000    0.0000 N   0  0
   18.2350    6.3050    0.0000 N   0  0
   10.3310   -1.2510    0.0000 N   0  0
   15.5270   -6.2510    0.0000 N   0  0
    6.8670    1.7490    0.0000 N   0  0
    8.5990   -0.2510    0.0000 N   0  0
    5.1350    2.7490    0.0000 N   0  0
    2.5370    3.2490    0.0000 N   0  0
   18.9910   -3.2510    0.0000 C   0  0  1  0  0  0
   22.4310    0.7080    0.0000 C   0  0  1  0  0  0
   19.0960   -4.2460    0.0000 C   0  0
   20.5740   -3.5880    0.0000 C   0  0
   20.0740   -4.4540    0.0000 C   0  0
   23.3440    1.1140    0.0000 C   0  0
   23.2400    2.1090    0.0000 C   0  0
   21.0640   -1.5580    0.0000 C   0  0  2  0  0  0
   22.2620    2.3170    0.0000 C   0  0
   20.1130   -1.8660    0.0000 C   0  0
   22.2230   -0.2700    0.0000 C   0  0
   21.8070   -2.2270    0.0000 C   0  0
   18.1250   -2.7510    0.0000 C   0  0
   20.7670    1.3460    0.0000 C   0  0
   22.7580   -1.9180    0.0000 C   0  0
   20.1790    2.1550    0.0000 C   0  0  2  0  0  0
   16.3930   -2.7510    0.0000 C   0  0  1  0  0  0
   19.1850    2.0510    0.0000 C   0  0
   23.5010   -2.5870    0.0000 C   0  0
   16.3930   -1.7510    0.0000 C   0  0
   18.5970    2.8600    0.0000 C   0  0
   24.4520   -2.2780    0.0000 C   0  0
   15.5270   -3.2510    0.0000 C   0  0
   17.2590   -1.2510    0.0000 C   0  0
   19.0040    3.7740    0.0000 C   0  0
   13.7950   -3.2510    0.0000 C   0  0  1  0  0  0
   13.7950   -4.2510    0.0000 C   0  0
   17.2590   -0.2510    0.0000 C   0  0
   12.9290   -2.7510    0.0000 C   0  0
   14.6610   -4.7510    0.0000 C   0  0
   11.1970   -2.7510    0.0000 C   0  0  1  0  0  0
   18.8230    5.4960    0.0000 C   0  0
   10.3310   -3.2510    0.0000 C   0  0
   14.6610   -5.7510    0.0000 C   0  0
   11.1970   -1.7510    0.0000 C   0  0
   10.3310   -4.2510    0.0000 C   0  0
   10.3310   -0.2510    0.0000 C   0  0  1  0  0  0
   11.1970    0.2490    0.0000 C   0  0
    7.7330    3.2490    0.0000 C   0  0
    6.8670    2.7490    0.0000 C   0  0  1  0  0  0
    7.7330    4.2490    0.0000 C   0  0
   11.1970   -4.7510    0.0000 C   0  0
    9.4650   -4.7510    0.0000 C   0  0
    9.4650    0.2490    0.0000 C   0  0
   11.1970    1.2490    0.0000 C   0  0
    6.0010    3.2490    0.0000 C   0  0
    8.5990    4.7490    0.0000 C   0  0
    6.8670    4.7490    0.0000 C   0  0
   11.1970   -5.7510    0.0000 C   0  0
    9.4650   -5.7510    0.0000 C   0  0
    7.7330    0.2490    0.0000 C   0  0
    7.7330    1.2490    0.0000 C   0  0
    4.2690    3.2490    0.0000 C   0  0  1  0  0  0
   10.3310   -6.2510    0.0000 C   0  0
    4.2690    4.2490    0.0000 C   0  0
   12.0630    1.7490    0.0000 C   0  0
   10.3310    1.7490    0.0000 C   0  0
    3.4030    2.7490    0.0000 C   0  0
    3.4030    4.7490    0.0000 C   0  0
   12.0630    2.7490    0.0000 C   0  0
   10.3310    2.7490    0.0000 C   0  0
   11.1970    3.2490    0.0000 C   0  0
    2.5370    6.2490    0.0000 C   0  0
  1 91  1  0
  1 95  1  0
  2 42  2  0
  3 43  2  0
  4 45  2  0
  5 46  2  0
  6 55  2  0
  7 60  2  0
  8 61  2  0
  9 66  2  0
 10 67  2  0
 11 76  2  0
 12 78  2  0
 13 84  2  0
 14 90  2  0
 15 33  1  0
 15 36  1  0
 15 42  1  0
 16 34  1  0
 16 41  1  0
 16 46  1  0
 40 17  1  1
 17 43  1  0
 18 45  1  0
 49 18  1  6
 48 19  1  6
 20 55  1  0
 58 20  1  1
 21 54  1  0
 22 57  1  0
 22 64  2  0
 23 61  1  0
 63 23  1  1
 24 60  1  0
 25 64  1  0
 26 64  1  0
 27 67  1  0
 27 69  1  0
 28 66  1  0
 72 29  1  6
 29 84  1  0
 30 76  1  0
 30 83  1  0
 31 78  1  0
 85 31  1  6
 32 90  1  0
 33 35  1  0
 33 45  1  1
 34 38  1  0
 34 43  1  1
 35 37  1  0
 36 37  1  0
 38 39  1  0
 39 41  1  0
 40 42  1  0
 40 44  1  0
 44 47  1  0
 46 48  1  0
 47 51  1  0
 48 50  1  0
 49 52  1  0
 49 55  1  0
 50 53  1  0
 51 54  1  0
 52 56  1  0
 53 57  1  0
 56 60  1  0
 58 59  1  0
 58 61  1  0
 59 62  1  0
 62 66  1  0
 63 65  1  0
 63 67  1  0
 65 68  1  0
 68 74  2  0
 68 75  1  0
 69 70  1  6
 69 76  1  0
 70 77  1  0
 72 71  1  0
 71 73  1  0
 72 78  1  0
 73 79  1  0
 73 80  1  0
 74 81  1  0
 75 82  2  0
 77 88  2  0
 77 89  1  0
 81 86  2  0
 82 86  1  0
 83 84  1  0
 85 87  1  0
 85 90  1  0
 87 91  1  0
 88 92  1  0
 89 93  2  0
 92 94  2  0
 93 94  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05875

> <Synonyms>
substance P

> <Origin>
Drug

> <PreferredName>
substance P

> <Canonical_Smiles>
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)CCCN=C(N)N)
C(=O)N

> <MMDid>
38777

> <Molecular_Formula>
C63H98N18O13S

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
18

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.728148

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    3.0000   -2.2250    0.0000 S   0  0
   11.1280   -0.2250    0.0000 F   0  0
    6.5440   -1.0300    0.0000 O   0  0
    3.0000    0.7750    0.0000 O   0  0
    7.8340    1.7360    0.0000 O   0  0
    4.0000   -2.2250    0.0000 O   0  0
    2.0000   -2.2250    0.0000 O   0  0
    3.0000   -1.2250    0.0000 N   0  0
    6.1870    2.2740    0.0000 N   0  0
    5.5980    0.2750    0.0000 C   0  0
    5.5980   -0.7250    0.0000 C   0  0
    6.5440    0.5800    0.0000 C   0  0
    3.8660   -0.7250    0.0000 C   0  0
    7.1280   -0.2250    0.0000 C   0  0
    3.8660    0.2750    0.0000 C   0  0
    4.7320    0.7750    0.0000 C   0  0
    4.7320   -1.2250    0.0000 C   0  0
    8.1280   -0.2250    0.0000 C   0  0
    3.0000    1.7750    0.0000 C   0  0
    6.8550    1.5300    0.0000 C   0  0
    8.6280    0.6410    0.0000 C   0  0
    8.6280   -1.0910    0.0000 C   0  0
    2.1340    2.2750    0.0000 C   0  0
    3.8660    2.2750    0.0000 C   0  0
    3.0000   -3.2250    0.0000 C   0  0
    9.6280    0.6410    0.0000 C   0  0
    9.6280   -1.0910    0.0000 C   0  0
   10.1280   -0.2250    0.0000 C   0  0
    6.4980    3.2250    0.0000 C   0  0
  1  6  2  0
  1  7  2  0
  1  8  1  0
  1 25  1  0
  2 28  1  0
  3 11  1  0
  3 14  1  0
  4 15  1  0
  4 19  1  0
  5 20  2  0
  8 13  1  0
  9 20  1  0
  9 29  1  0
 10 11  1  0
 10 12  1  0
 10 16  2  0
 11 17  2  0
 12 14  2  0
 12 20  1  0
 13 15  2  0
 13 17  1  0
 14 18  1  0
 15 16  1  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 19 24  1  0
 21 26  1  0
 22 27  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05884

> <Synonyms>
HCV-086

> <Origin>
Drug

> <PreferredName>
HCV-086

> <Canonical_Smiles>
CNC(=O)c1c(oc2cc(NS(=O)(=O)C)c(OC(C)C)cc12)c3ccc(F)cc3

> <MMDid>
38778

> <Molecular_Formula>
C20H21FN2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.1155222

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    2.4630    3.4400    0.0000 F   0  0
    4.0450    2.7360    0.0000 F   0  0
    5.4920   -0.3510    0.0000 O   0  0
    2.0000   -1.6300    0.0000 O   0  0
    3.7320   -0.6300    0.0000 N   0  0
    2.8660   -3.1300    0.0000 N   0  0
    3.2320    0.9090    0.0000 C   0  0  1  0  0  0
    2.9230   -0.0420    0.0000 C   0  0
    4.2320    0.9090    0.0000 C   0  0
    3.7320   -1.6300    0.0000 C   0  0  1  0  0  0
    4.5410   -0.0420    0.0000 C   0  0
    4.5980   -2.1300    0.0000 C   0  0
    2.6440    1.7180    0.0000 C   0  0
    2.8660   -2.1300    0.0000 C   0  0
    4.5980   -3.1300    0.0000 C   0  0
    3.0510    2.6310    0.0000 C   0  0
  1 16  1  0
  2 16  1  0
  3 11  2  0
  4 14  2  0
  5  8  1  0
  5 10  1  0
  5 11  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  7 13  1  6
  9 11  1  0
 10 12  1  1
 10 14  1  0
 12 15  1  0
 13 16  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05885

> <Synonyms>
UCB 44212

> <Origin>
Drug

> <PreferredName>
UCB 44212

> <Canonical_Smiles>
CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N

> <MMDid>
38779

> <Molecular_Formula>
C10H14F2N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.1023344

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
    6.3300    0.5000    0.0000 O   0  0
    6.3300    4.5000    0.0000 O   0  0
    3.7320   -3.0000    0.0000 N   0  0
    5.4640    3.0000    0.0000 N   0  0
    3.7320   -4.0000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    2.8660   -4.5000    0.0000 C   0  0
    2.0000   -3.0000    0.0000 C   0  0
    2.0000   -4.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    4.5980   -1.5000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    6.3300    1.5000    0.0000 C   0  0
    5.4640    0.0000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    7.1960    2.0000    0.0000 C   0  0
    7.1960    3.0000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
    8.0900    1.4650    0.0000 C   0  0
    8.0900    3.5350    0.0000 C   0  0
    8.9960    1.9790    0.0000 C   0  0
    8.9960    3.0210    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
  2 18  2  0
  3  5  1  0
  3  6  1  0
  3 10  1  0
  4 15  1  0
  4 18  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 19  1  0
 17 18  1  0
 17 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB05940

> <Synonyms>
PARP inhibitor

> <Origin>
Drug

> <PreferredName>
PARP inhibitor

> <Canonical_Smiles>
O=C1NCC(OCCCCN2CCCCC2)c3ccccc13

> <MMDid>
38780

> <Molecular_Formula>
C18H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.199428

$$$$

  SciTegic01210911002D

 27 31  0  0  1  0            999 V2000
    6.7620    1.4820    0.0000 O   0  0
    4.6780    1.4210    0.0000 O   0  0
   10.0420   -0.7500    0.0000 N   0  0
    6.7620   -0.2500    0.0000 N   0  0
   11.0670    1.9570    0.0000 N   0  0
    9.3350   -1.4570    0.0000 C   0  0
    7.7620   -0.2500    0.0000 C   0  0  1  0  0  0
    8.4690    0.4570    0.0000 C   0  0  2  0  0  0
   11.3950   -1.3970    0.0000 C   0  0
    9.3350   -3.4570    0.0000 C   0  0
   11.3950   -0.3970    0.0000 C   0  0
   10.3350   -3.4570    0.0000 C   0  0
    8.4690    1.4570    0.0000 C   0  0
    9.3350    1.9570    0.0000 C   0  0
    6.2620    0.6160    0.0000 C   0  0
    9.3350    2.9570    0.0000 C   0  0
   10.2010    1.4570    0.0000 C   0  0
    5.2620    0.6160    0.0000 C   0  0
   10.2010    3.4570    0.0000 C   0  0
    4.6780   -0.1890    0.0000 C   0  0
   11.0670    2.9570    0.0000 C   0  0
    3.7320    0.1160    0.0000 C   0  0
    3.7320    1.1160    0.0000 C   0  0
    2.8660   -0.3840    0.0000 C   0  0
    2.8660    1.6160    0.0000 C   0  0
    2.0000    0.1160    0.0000 C   0  0
    2.0000    1.1160    0.0000 C   0  0
  1 15  2  0
  2 18  1  0
  2 23  1  0
  3  8  1  0
  3 11  1  0
  3 12  1  0
  7  4  1  6
  4 15  1  0
  5 17  2  0
  5 21  1  0
  6  7  1  0
  6  9  1  0
  6 10  1  0
  7  8  1  0
  8 13  1  6
  9 11  1  0
 10 12  1  0
 13 14  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06090

> <Synonyms>
TC-5619

> <Origin>
Drug

> <PreferredName>
TC-5619

> <Canonical_Smiles>
O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)c4oc5ccccc5c4

> <MMDid>
38781

> <Molecular_Formula>
C22H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.179027

$$$$

  SciTegic01210911002D

 29 33  0  0  1  0            999 V2000
    6.0900    4.1410    0.0000 O   0  0
    7.4740    1.7070    0.0000 O   0  0
    3.4760    2.5720    0.0000 O   0  0
    7.8600    4.1170    0.0000 O   0  0
    2.1600   -2.4430    0.0000 O   0  5
    2.0000   -0.7180    0.0000 O   0  0
    4.3420    1.0720    0.0000 N   0  0
    5.6190   -1.2290    0.0000 N   0  0
    2.5780   -1.5340    0.0000 N   0  3
    6.9840    2.5790    0.0000 C   0  0  2  0  0  0
    6.0740    2.0720    0.0000 C   0  0
    5.2080    0.5720    0.0000 C   0  0
    3.6050    0.4050    0.0000 C   0  0
    5.2080    2.5720    0.0000 C   0  0
    4.0100   -0.5030    0.0000 C   0  0
    4.9990   -0.4000    0.0000 C   0  0
    6.0740    1.0720    0.0000 C   0  0
    4.3420    2.0720    0.0000 C   0  0
    7.9840    2.5670    0.0000 C   0  0
    5.1920    3.6130    0.0000 C   0  0
    6.9920    3.6200    0.0000 C   0  0
    3.5730   -1.4420    0.0000 C   0  0
    4.1750   -2.2850    0.0000 C   0  0
    5.2050   -2.1780    0.0000 C   0  0
    8.4740    1.6950    0.0000 C   0  0
    3.7200   -3.2630    0.0000 C   0  0
    5.8510   -3.0410    0.0000 C   0  0
    4.3470   -4.1410    0.0000 C   0  0
    5.4190   -4.0290    0.0000 C   0  0
  1 20  1  0
  1 21  1  0
 10  2  1  1
  3 18  2  0
  4 21  2  0
  5  9  1  0
  6  9  2  0
  7 12  1  0
  7 13  1  0
  7 18  1  0
  8 16  2  0
  8 24  1  0
  9 22  1  0
 10 11  1  0
 10 19  1  6
 10 21  1  0
 11 14  2  0
 11 17  1  0
 12 16  1  0
 12 17  2  0
 13 15  1  0
 14 18  1  0
 14 20  1  0
 15 16  1  0
 15 22  2  0
 19 25  1  0
 22 23  1  0
 23 24  2  0
 23 26  1  0
 24 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  CHG  2   5  -1   9   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB06159

> <Synonyms>
Rubitecan

> <Origin>
Drug

> <PreferredName>
Rubitecan

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4[N+](=O)[O-])C2=O

> <MMDid>
38782

> <Molecular_Formula>
C20H15N3O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.096087

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
   27.5000  -18.3300    0.0000 C   0  0  1  0  0  0
   28.8990  -18.3300    0.0000 C   0  0  2  0  0  0
   29.3310  -16.9990    0.0000 C   0  0  1  0  0  0
   28.1990  -16.1770    0.0000 N   0  0
   27.0670  -16.9990    0.0000 C   0  0  2  0  0  0
   26.6770  -19.4620    0.0000 O   0  0
   29.7210  -19.4620    0.0000 O   0  0
   25.7480  -16.5710    0.0000 C   0  0
   30.6500  -16.5710    0.0000 C   0  0
   24.7050  -17.5100    0.0000 O   0  0
   31.7100  -17.4910    0.0000 C   0  0
   32.9130  -16.7680    0.0000 C   0  0
   32.5970  -15.4000    0.0000 N   0  0
   31.1990  -15.2780    0.0000 C   0  0
   31.7350  -18.8900    0.0000 N   0  0
   32.9590  -19.5680    0.0000 C   0  0
   34.1610  -18.8450    0.0000 N   0  0
   34.1370  -17.4460    0.0000 C   0  0
   35.3470  -16.7180    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  1  6  1  6
  2  3  1  0
  2  7  1  6
  3  4  1  0
  3  9  1  1
  4  5  1  0
  5  8  1  1
  8 10  1  0
  9 11  1  0
  9 14  2  0
 11 12  2  0
 11 15  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06185

> <Synonyms>
Forodesine

> <Origin>
Drug

> <PreferredName>
Forodesine

> <Canonical_Smiles>
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23

> <MMDid>
38783

> <Molecular_Formula>
C11H14N4O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.101506

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
    4.4030    0.0000    0.0000 Cl  0  0
    0.0000    6.4050    0.0000 Cl  0  0
    7.0010    2.5000    0.0000 O   0  0
   11.3310   13.0000    0.0000 O   0  0
   12.1970   11.5000    0.0000 O   0  0
    7.0010    4.5000    0.0000 N   0  0
    7.8670    7.0000    0.0000 N   0  0
    6.1350    4.0000    0.0000 C   0  0
    6.1350    3.0000    0.0000 C   0  0
    7.0010    5.5000    0.0000 C   0  0
    7.8670    6.0000    0.0000 C   0  0
    5.2690    2.5000    0.0000 C   0  0
    8.7330    7.5000    0.0000 C   0  0
    9.5990    9.0000    0.0000 C   0  0
    8.7330    8.5000    0.0000 C   0  0
    5.2690    1.5000    0.0000 C   0  0
    4.4030    3.0000    0.0000 C   0  0
    9.5990   10.0000    0.0000 C   0  0
    9.5990    7.0000    0.0000 C   0  0
   10.4650    8.5000    0.0000 C   0  0
   10.4650    7.5000    0.0000 C   0  0
    4.4030    1.0000    0.0000 C   0  0
    3.5370    2.5000    0.0000 C   0  0
   10.4650   10.5000    0.0000 C   0  0
    8.7330   10.5000    0.0000 C   0  0
    3.5370    1.5000    0.0000 C   0  0
   10.4650   11.5000    0.0000 C   0  0
    8.7330   11.5000    0.0000 C   0  0
    9.5990   12.0000    0.0000 C   0  0
   11.3310   12.0000    0.0000 C   0  0
  1 22  1  0
  3  9  1  0
  4 30  1  0
  5 30  2  0
  6  8  1  0
  6 10  1  0
  7 11  1  0
  7 13  1  0
  8  9  1  0
  9 12  1  0
 10 11  1  0
 12 16  2  0
 12 17  1  0
 13 15  2  0
 13 19  1  0
 14 15  1  0
 14 18  1  0
 14 20  2  0
 16 22  1  0
 17 23  2  0
 18 24  2  0
 18 25  1  0
 19 21  2  0
 20 21  1  0
 22 26  2  0
 23 26  1  0
 24 27  1  0
 25 28  2  0
 27 29  2  0
 27 30  1  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06190

> <Synonyms>
Solabegron

> <Origin>
Drug

> <PreferredName>
Solabegron

> <Canonical_Smiles>
Cl.OC(CNCCNc1cccc(c1)c2cccc(c2)C(=O)O)c3cccc(Cl)c3

> <MMDid>
38784

> <Molecular_Formula>
C23H24Cl2N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.11639842

$$$$

  SciTegic01210911002D

 42 45  0  0  1  0            999 V2000
    5.4670    0.0000    0.0000 Cl  0  0
   13.9630    5.4950    0.0000 Cl  0  0
   13.9630    8.0300    0.0000 Cl  0  0
    1.3340    3.2860    0.0000 F   0  0
    2.8940    2.5350    0.0000 F   0  0
    6.9530    8.9680    0.0000 O   0  0
    7.8210   10.7700    0.0000 O   0  0
    4.0910    7.0160    0.0000 N   0  0
    4.9590    8.8180    0.0000 N   0  0
   10.7230   12.7400    0.0000 N   0  0
    3.1570    3.9250    0.0000 C   0  0  1  0  0  0
    2.2560    4.3590    0.0000 C   0  0  2  0  0  0
    2.3310    3.3610    0.0000 C   0  0
    4.0580    4.3590    0.0000 C   0  0
    2.0340    5.3340    0.0000 C   0  0
    3.6570    6.1150    0.0000 C   0  0
    4.2810    5.3340    0.0000 C   0  0
    2.6570    6.1150    0.0000 C   0  0
    4.8110    3.6380    0.0000 C   0  0
    1.0010    5.4730    0.0000 C   0  0
    5.2710    5.6560    0.0000 C   0  0
    2.2920    7.0910    0.0000 C   0  0
    3.5280    7.8430    0.0000 C   0  0
    5.0880    7.0910    0.0000 C   0  0
    3.9620    8.7440    0.0000 C   0  0
    5.5220    7.9920    0.0000 C   0  0
    5.8080    3.9380    0.0000 C   0  0
    0.6130    6.4400    0.0000 C   0  0
    6.0400    4.9530    0.0000 C   0  0
    1.2630    7.2540    0.0000 C   0  0
    5.3930    9.7190    0.0000 C   0  0
    6.3900    9.7940    0.0000 C   0  0  2  0  0  0
    6.8240   10.6950    0.0000 C   0  0
    8.2550   11.6710    0.0000 C   0  0
    9.2520   11.7450    0.0000 C   0  0
    7.6920   12.4970    0.0000 C   0  0
    9.6860   12.6460    0.0000 C   0  0
    8.1260   13.3980    0.0000 C   0  0
    9.8260   10.8760    0.0000 C   0  0
    9.1230   13.4730    0.0000 C   0  0
   10.8650   10.9460    0.0000 C   0  0
   11.3170   11.8840    0.0000 C   0  0
  4 13  1  0
  5 13  1  0
 32  6  1  6
  7 33  1  0
  7 34  1  0
  8 16  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 31  1  0
 10 37  1  0
 10 42  2  0
 11 12  1  0
 11 13  1  0
 11 14  1  6
 12 13  1  0
 12 15  1  6
 14 17  2  0
 14 19  1  0
 15 18  2  0
 15 20  1  0
 16 17  1  0
 16 18  1  0
 17 21  1  0
 18 22  1  0
 19 27  2  0
 20 28  2  0
 21 29  2  0
 22 30  2  0
 23 25  1  0
 24 26  1  0
 27 29  1  0
 28 30  1  0
 31 32  1  0
 32 33  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 35 39  1  0
 36 38  2  0
 37 40  2  0
 38 40  1  0
 39 41  2  0
 41 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06191

> <Synonyms>
Zosuquidar

> <Origin>
Drug

> <PreferredName>
Zosuquidar

> <Canonical_Smiles>
Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@H]6[C@@H](c7ccccc47)C6(F)F

> <MMDid>
38785

> <Molecular_Formula>
C32H34Cl3F2N3O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
635.16846653

$$$$

  SciTegic01210911002D

 32 34  0  0  1  0            999 V2000
    5.4640   -5.1190    0.0000 F   0  0
    9.6100    5.4000    0.0000 O   0  0
    2.0000   -5.1190    0.0000 O   0  0
    5.4640    0.8810    0.0000 C   0  0  2  0  0  0
    5.4640   -0.1190    0.0000 C   0  0  1  0  0  0
    4.5980    1.3810    0.0000 C   0  0
    6.4100    1.1860    0.0000 C   0  0
    6.4100   -0.4240    0.0000 C   0  0
    4.5980   -0.6190    0.0000 C   0  0
    3.7320    0.8810    0.0000 C   0  0
    5.4640    1.8810    0.0000 C   0  0
    3.7320   -0.1190    0.0000 C   0  0
    6.9940    0.3810    0.0000 C   0  0
    6.7210    2.1360    0.0000 C   0  0  2  0  0  0
    7.7000    2.3420    0.0000 C   0  0
    4.5980   -1.6190    0.0000 C   0  0
    6.0530    2.8810    0.0000 C   0  0
    3.7320   -2.1190    0.0000 C   0  0
    8.0100    3.2930    0.0000 C   0  0
    3.7320   -3.1190    0.0000 C   0  0
    8.9890    3.4990    0.0000 C   0  0
    2.8660   -3.6190    0.0000 C   0  0
    9.2990    4.4500    0.0000 C   0  0
    4.5980   -3.6190    0.0000 C   0  0
    2.8660   -4.6190    0.0000 C   0  0  2  0  0  0
    4.5980   -4.6190    0.0000 C   0  0  2  0  0  0
    3.7320   -5.1190    0.0000 C   0  0
   10.2500    4.1390    0.0000 C   0  0
    8.3490    4.7600    0.0000 C   0  0
    5.4640   -3.1190    0.0000 C   0  0
   10.9940    4.8070    0.0000 C   0  0
    8.1430    5.7390    0.0000 C   0  0
 26  1  1  1
  2 23  1  0
 25  3  1  6
  4  5  1  0
  4  6  1  6
  4  7  1  0
  4 11  1  1
  5  8  1  1
  5  9  1  0
  6 10  1  0
  7 13  2  0
  7 14  1  0
  8 13  1  0
  9 12  1  0
  9 16  2  0
 10 12  1  0
 14 15  1  0
 14 17  1  1
 15 19  1  0
 16 18  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 20 24  1  0
 21 23  1  0
 22 25  1  0
 23 28  1  0
 23 29  1  0
 24 26  1  0
 24 30  2  0
 25 27  1  0
 26 27  1  0
 28 31  1  0
 29 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06194

> <Synonyms>
Elocalcitol

> <Origin>
Drug

> <PreferredName>
Elocalcitol

> <Canonical_Smiles>
CCC(O)(CC)\C=C\C[C@H](C)C1=CC[C@H]2\C(=C\C=C\3/C([C@H](C[C@@H](C3)O)F)=C)\CCC[C@]12C

> <MMDid>
38786

> <Molecular_Formula>
C29H43FO2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.3247082

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
    2.5370    2.0000    0.0000 O   0  0
    8.6790    2.3050    0.0000 N   0  0
    5.1350    2.5000    0.0000 N   0  0
    6.8670    2.5000    0.0000 N   0  0
    8.6790    0.6960    0.0000 N   0  0
    6.0010    1.0000    0.0000 N   0  0
    6.8670   -0.5000    0.0000 N   0  0
    8.9900    3.2560    0.0000 C   0  0
    4.2690    2.0000    0.0000 C   0  0  2  0  0  0
    7.7330    2.0000    0.0000 C   0  0
    7.7330    1.0000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    6.8670    0.5000    0.0000 C   0  0
    6.0010    2.0000    0.0000 C   0  0
    9.2630    1.5000    0.0000 C   0  0
    9.9680    3.4620    0.0000 C   0  0
    8.3220    4.0000    0.0000 C   0  0
    3.4030    2.5000    0.0000 C   0  0
    3.4030    0.5000    0.0000 C   0  0
    6.0010   -1.0000    0.0000 C   0  0
    6.0010   -2.0000    0.0000 C   0  0
    6.8670   -2.5000    0.0000 C   0  0
    5.1350   -2.5000    0.0000 C   0  0
    6.8670   -3.5000    0.0000 C   0  0
    5.1350   -3.5000    0.0000 C   0  0
    6.0010   -4.0000    0.0000 C   0  0
  1 18  1  0
  2  8  1  0
  2 10  1  0
  2 15  1  0
  3  9  1  0
  3 14  1  0
  4 10  1  0
  4 14  2  0
  5 11  1  0
  5 15  2  0
  6 13  2  0
  6 14  1  0
  7 13  1  0
  7 20  1  0
  8 16  1  0
  8 17  1  0
  9 12  1  0
  9 18  1  6
 10 11  2  0
 11 13  1  0
 12 19  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06195

> <Synonyms>
Seliciclib

> <Origin>
Drug

> <PreferredName>
Seliciclib

> <Canonical_Smiles>
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1

> <MMDid>
38787

> <Molecular_Formula>
C19H26N6O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.216809

$$$$

  SciTegic01210911002D

 37 40  0  0  1  0            999 V2000
    7.7700   -4.3660    0.0000 O   0  0
    6.0760   -4.0050    0.0000 O   0  0
   11.6930   -2.5070    0.0000 O   0  0
    8.2410    0.5090    0.0000 O   0  0
   11.6930   -4.1160    0.0000 O   0  0
    2.5880   -2.3930    0.0000 O   0  0
    7.0660   -1.1090    0.0000 N   0  0
    6.8400    1.5270    0.0000 N   0  0
    7.2350   -2.7180    0.0000 C   0  0  2  0  0  0
    8.1480   -2.3120    0.0000 C   0  0  2  0  0  0
    6.5660   -1.9750    0.0000 C   0  0  2  0  0  0
    8.0440   -1.3170    0.0000 C   0  0
    9.0150   -2.8120    0.0000 C   0  0
    5.5710   -2.0800    0.0000 C   0  0
    6.6590   -0.1960    0.0000 C   0  0
    7.0270   -3.6960    0.0000 C   0  0
    9.8810   -2.3120    0.0000 C   0  0
    7.2470    0.6130    0.0000 C   0  0
    9.0150   -3.8120    0.0000 C   0  0
    5.1650   -2.9930    0.0000 C   0  0
    4.9840   -1.2710    0.0000 C   0  0
   10.7470   -2.8120    0.0000 C   0  0
    9.8810   -4.3120    0.0000 C   0  0
   10.7470   -3.8120    0.0000 C   0  0
    4.1700   -3.0980    0.0000 C   0  0
    3.9890   -1.3750    0.0000 C   0  0
    5.8460    1.6320    0.0000 C   0  0
    7.4280    2.3360    0.0000 C   0  0
    3.5820   -2.2890    0.0000 C   0  0
    5.4390    2.5450    0.0000 C   0  0
    7.0210    3.2500    0.0000 C   0  0
   12.2760   -3.3120    0.0000 C   0  0
    4.4440    2.6500    0.0000 C   0  0
    7.6090    4.0590    0.0000 C   0  0
    4.0380    3.5630    0.0000 C   0  0
    7.2020    4.9720    0.0000 C   0  0
    2.0000   -1.5840    0.0000 C   0  0
  1 16  1  0
  2 16  2  0
  3 22  1  0
  3 32  1  0
  4 18  2  0
  5 24  1  0
  5 32  1  0
  6 29  1  0
  6 37  1  0
  7 11  1  0
  7 12  1  0
  7 15  1  0
  8 18  1  0
  8 27  1  0
  8 28  1  0
  9 10  1  0
  9 11  1  0
  9 16  1  1
 10 12  1  0
 10 13  1  6
 11 14  1  6
 13 17  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 18  1  0
 17 22  1  0
 19 23  2  0
 20 25  1  0
 21 26  2  0
 22 24  2  0
 23 24  1  0
 25 29  2  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 30 33  1  0
 31 34  1  0
 33 35  1  0
 34 36  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06199

> <Synonyms>
Atrasentan

> <Origin>
Drug

> <PreferredName>
Atrasentan

> <Canonical_Smiles>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3

> <MMDid>
38788

> <Molecular_Formula>
C29H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.272988

$$$$

  SciTegic01210911002D

 41 44  0  0  1  0            999 V2000
    4.0010    3.7920    0.0000 O   0  0
    7.5310    9.8160    0.0000 O   0  0
    3.6020   12.7660    0.0000 O   0  0
    4.4680   15.2660    0.0000 O   0  0
    1.8700   13.7660    0.0000 O   0  0
    6.2000   14.2660    0.0000 O   0  0
    2.7360   15.2660    0.0000 O   0  0
    5.3340   12.7660    0.0000 O   0  0
    5.7330    1.7920    0.0000 N   0  0
    3.1350    8.2920    0.0000 C   0  0  2  0  0  0
    4.0010    7.7920    0.0000 C   0  0  1  0  0  0
    3.1350    9.2920    0.0000 C   0  0
    4.8670    8.2920    0.0000 C   0  0
    4.0010    9.7920    0.0000 C   0  0
    4.8670    9.2920    0.0000 C   0  0
    4.0010    6.7920    0.0000 C   0  0
    2.2690    7.7920    0.0000 C   0  0
    5.7610    7.7570    0.0000 C   0  0
    5.7610    9.8270    0.0000 C   0  0
    5.8380    0.7980    0.0000 C   0  0
    6.6470    2.1990    0.0000 C   0  0
    3.1350    6.2920    0.0000 C   0  0
    4.8670    6.2920    0.0000 C   0  0
    6.8160    0.5900    0.0000 C   0  0
    7.3160    1.4560    0.0000 C   0  0
    2.2690    6.7920    0.0000 C   0  0
    1.4030    8.2920    0.0000 C   0  0
    6.6670    8.2710    0.0000 C   0  0
    6.6670    9.3130    0.0000 C   0  0
    4.8670    2.2920    0.0000 C   0  0
    3.1350    5.2920    0.0000 C   0  0
    4.8670    5.2920    0.0000 C   0  0
    4.0010    4.7920    0.0000 C   0  0
    4.8670    3.2920    0.0000 C   0  0
    1.4030    6.2920    0.0000 C   0  0
    0.5370    7.7920    0.0000 C   0  0
    0.5370    6.7920    0.0000 C   0  0
    3.6020   13.7660    0.0000 C   0  0  2  0  0  0
    4.4680   14.2660    0.0000 C   0  0  2  0  0  0
    2.7360   14.2660    0.0000 C   0  0
    5.3340   13.7660    0.0000 C   0  0
  1 33  1  0
  1 34  1  0
  2 29  1  0
 38  3  1  1
 39  4  1  1
  5 40  1  0
  6 41  1  0
  7 40  2  0
  8 41  2  0
  9 20  1  0
  9 21  1  0
  9 30  1  0
 10 11  1  0
 10 12  1  1
 10 17  1  0
 11 13  1  1
 11 16  1  0
 12 14  1  0
 13 15  2  0
 13 18  1  0
 14 15  1  0
 15 19  1  0
 16 22  2  0
 16 23  1  0
 17 26  2  0
 17 27  1  0
 18 28  2  0
 19 29  2  0
 20 24  1  0
 21 25  1  0
 22 31  1  0
 23 32  2  0
 24 25  1  0
 26 35  1  0
 27 36  2  0
 28 29  1  0
 30 34  1  0
 31 33  2  0
 32 33  1  0
 35 37  2  0
 36 37  1  0
 38 39  1  0
 38 40  1  0
 39 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06202

> <Synonyms>
lasofoxifene

> <Origin>
Drug

> <PreferredName>
lasofoxifene

> <Canonical_Smiles>
O[C@H]([C@@H](O)C(=O)O)C(=O)O.Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4

> <MMDid>
38789

> <Molecular_Formula>
C32H37NO8

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.251919

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
    6.5990    3.6200    0.0000 O   0  0
    4.8670    6.6200    0.0000 O   0  0
    4.8670   12.7400    0.0000 O   0  0
    3.1350   12.7400    0.0000 O   0  0
    3.1350    3.6200    0.0000 N   0  0
    4.8670    3.6200    0.0000 N   0  0
    0.5370    4.1200    0.0000 N   0  0
    5.7330    5.1200    0.0000 N   0  0
    4.0010    0.1200    0.0000 N   0  0
    1.4030    3.6200    0.0000 C   0  0  1  0  0  0
    2.2690    4.1200    0.0000 C   0  0
    1.4030    2.6200    0.0000 C   0  0
    2.2690    2.1200    0.0000 C   0  0
    3.1350    2.6200    0.0000 C   0  0
    4.0010    4.1200    0.0000 C   0  0
    4.0010    5.1200    0.0000 C   0  0
    4.8670    2.6200    0.0000 C   0  0
    5.7330    4.1200    0.0000 C   0  0
    4.8670    5.6200    0.0000 C   0  0
    5.7330    2.1200    0.0000 C   0  0
    6.5990    5.6200    0.0000 C   0  0
    5.7330    1.1200    0.0000 C   0  0
    6.5990    2.6200    0.0000 C   0  0
    6.5990    0.6200    0.0000 C   0  0
    7.4650    2.1200    0.0000 C   0  0
    7.4650    1.1200    0.0000 C   0  0
    4.8670    0.6200    0.0000 C   0  0
    4.0010   11.2400    0.0000 C   0  0
    4.8670   10.7400    0.0000 C   0  0
    3.1350   10.7400    0.0000 C   0  0
    4.8670    9.7400    0.0000 C   0  0
    3.1350    9.7400    0.0000 C   0  0
    4.0010    9.2400    0.0000 C   0  0
    4.0010   12.2400    0.0000 C   0  0
  1 18  2  0
  2 19  2  0
  3 34  1  0
  4 34  2  0
  5 11  1  0
  5 14  1  0
  5 15  1  0
  6 15  1  0
  6 17  1  0
  6 18  1  0
 10  7  1  1
  8 18  1  0
  8 19  1  0
  8 21  1  0
  9 27  3  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 19  1  0
 17 20  1  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
 22 27  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 28 29  2  0
 28 30  1  0
 28 34  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06203

> <Synonyms>
alogliptin

> <Origin>
Drug

> <PreferredName>
alogliptin

> <Canonical_Smiles>
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O.OC(=O)c4ccccc4

> <MMDid>
38790

> <Molecular_Formula>
C25H27N5O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.206305

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    2.0000   -2.6900    0.0000 O   0  0
    5.4640    2.3100    0.0000 N   0  0
    3.7320    0.3100    0.0000 C   0  0  1  0  0  0
    4.5980    0.8100    0.0000 C   0  0  2  0  0  0
    4.5980    1.8100    0.0000 C   0  0
    2.8660    0.8100    0.0000 C   0  0
    3.7320   -0.6900    0.0000 C   0  0
    5.4640    0.3100    0.0000 C   0  0
    2.8660    1.8100    0.0000 C   0  0
    2.8660   -1.1900    0.0000 C   0  0
    4.5980   -1.1900    0.0000 C   0  0
    5.4640    3.3100    0.0000 C   0  0
    6.3300    1.8100    0.0000 C   0  0
    2.8660   -2.1900    0.0000 C   0  0
    4.5980   -2.1900    0.0000 C   0  0
    3.7320   -2.6900    0.0000 C   0  0
  1 14  1  0
  2  5  1  0
  2 12  1  0
  2 13  1  0
  3  4  1  0
  3  6  1  6
  3  7  1  0
  4  5  1  0
  4  8  1  6
  6  9  1  0
  7 10  2  0
  7 11  1  0
 10 14  1  0
 11 15  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06204

> <Synonyms>
tapentadol

> <Origin>
Drug

> <PreferredName>
tapentadol

> <Canonical_Smiles>
CC[C@H]([C@@H](C)CN(C)C)c1cccc(O)c1

> <MMDid>
38791

> <Molecular_Formula>
C14H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.177964

$$$$

  SciTegic01210911002D

 41 42  0  0  0  0            999 V2000
   10.8120    7.3540    0.0000 O   0  0
   11.0400   12.5180    0.0000 O   0  0
   14.5040   16.5180    0.0000 O   0  0
   15.3700   15.0180    0.0000 O   0  0
   11.8200    1.1200    0.0000 O   0  0
    3.1350    8.7360    0.0000 O   0  0
    9.0910    7.8160    0.0000 N   0  0
    8.5910    8.6820    0.0000 N   0  0
   11.0400    9.5180    0.0000 N   0  0
   11.0400   10.5180    0.0000 N   0  0
    9.2220    0.6200    0.0000 N   0  0
    0.5370    8.2360    0.0000 N   0  0
    8.6840    6.9020    0.0000 C   0  0
    9.2600    9.4250    0.0000 C   0  0
   10.1740    9.0180    0.0000 C   0  0
   10.0690    8.0230    0.0000 C   0  0
    7.2830    5.8840    0.0000 C   0  0
    7.6900    6.7980    0.0000 C   0  0
    7.8710    5.0750    0.0000 C   0  0
    9.2720    6.0930    0.0000 C   0  0
    8.8650    5.1790    0.0000 C   0  0
    9.0520   10.4030    0.0000 C   0  0
    6.2890    5.7790    0.0000 C   0  0
    7.4640    4.1610    0.0000 C   0  0
   11.9060   11.0180    0.0000 C   0  0
   12.7720   12.5180    0.0000 C   0  0
   11.9060   12.0180    0.0000 C   0  0
   12.7720   13.5180    0.0000 C   0  0
   12.7720   10.5180    0.0000 C   0  0
   13.6380   12.0180    0.0000 C   0  0
   13.6380   11.0180    0.0000 C   0  0
   13.6380   14.0180    0.0000 C   0  0
   11.9060   14.0180    0.0000 C   0  0
   13.6380   15.0180    0.0000 C   0  0
   11.9060   15.0180    0.0000 C   0  0
   12.7720   15.5180    0.0000 C   0  0
   14.5040   15.5180    0.0000 C   0  0
   10.0880    1.1200    0.0000 C   0  0
    1.4030    8.7360    0.0000 C   0  0
   10.9540    0.6200    0.0000 C   0  0
    2.2690    8.2360    0.0000 C   0  0
  1 16  2  0
  2 27  2  0
  3 37  1  0
  4 37  2  0
  5 40  1  0
  6 41  1  0
  7  8  1  0
  7 13  1  0
  7 16  1  0
  8 14  1  0
  9 10  1  0
  9 15  1  0
 10 25  2  0
 11 38  1  0
 12 39  1  0
 13 18  1  0
 13 20  2  0
 14 15  2  0
 14 22  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 17 23  1  0
 19 21  2  0
 19 24  1  0
 20 21  1  0
 25 27  1  0
 25 29  1  0
 26 27  1  0
 26 28  1  0
 26 30  2  0
 28 32  2  0
 28 33  1  0
 29 31  2  0
 30 31  1  0
 32 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
 35 36  1  0
 38 40  1  0
 39 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06210

> <Synonyms>
eltrombopag

> <Origin>
Drug

> <PreferredName>
eltrombopag

> <Canonical_Smiles>
CC1=C(N\N=C\2/C=CC=C(C2=O)c3cccc(c3)C(=O)O)C(=O)N(N1)c4ccc(C)c(C)c4.NCCO.NCCO

> <MMDid>
38792

> <Molecular_Formula>
C29H36N6O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.269634

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
    2.0000   -2.0530    0.0000 Cl  0  0
    2.4310    1.3170    0.0000 O   0  0
    6.0630   -1.4930    0.0000 O   0  0
   10.5680   -0.6550    0.0000 O   0  0
    5.4300    0.1200    0.0000 N   0  0
    9.9350    0.9570    0.0000 N   0  0
    4.0290    1.8760    0.0000 C   0  0
    5.0290    1.8760    0.0000 C   0  0
    3.4060    1.0940    0.0000 C   0  0  2  0  0  0
    5.6530    1.0940    0.0000 C   0  0
    3.6280    0.1200    0.0000 C   0  0
    4.5290   -0.3140    0.0000 C   0  0
    6.2120   -0.5040    0.0000 C   0  0
    2.7590   -0.4540    0.0000 C   0  0
    4.6230   -1.3520    0.0000 C   0  0
    7.1430   -0.1390    0.0000 C   0  0
    2.8280   -1.4930    0.0000 C   0  0
    3.7670   -1.9450    0.0000 C   0  0
    7.9250   -0.7620    0.0000 C   0  0
    7.2920    0.8500    0.0000 C   0  0
    8.8560   -0.3970    0.0000 C   0  0
    9.0040    0.5920    0.0000 C   0  0
    8.2230    1.2160    0.0000 C   0  0
    7.7760   -1.7510    0.0000 C   0  0
   10.7170    0.3340    0.0000 C   0  0
   11.6480    0.6990    0.0000 C   0  0
   12.4300    0.0760    0.0000 C   0  0
   11.7970    1.6880    0.0000 C   0  0
   13.3610    0.4410    0.0000 C   0  0
   12.2810   -0.9130    0.0000 C   0  0
   12.7280    2.0530    0.0000 C   0  0
   13.5100    1.4300    0.0000 C   0  0
  1 17  1  0
  9  2  1  6
  3 13  2  0
  4 25  2  0
  5 10  1  0
  5 12  1  0
  5 13  1  0
  6 22  1  0
  6 25  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 17 18  1  0
 19 21  1  0
 19 24  1  0
 20 23  2  0
 21 22  2  0
 22 23  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 27 30  1  0
 28 31  2  0
 29 32  2  0
 31 32  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06212

> <Synonyms>
tolvaptan

> <Origin>
Drug

> <PreferredName>
tolvaptan

> <Canonical_Smiles>
Cc1ccccc1C(=O)Nc2ccc(C(=O)N3CCC[C@@H](O)c4cc(Cl)ccc34)c(C)c2

> <MMDid>
38793

> <Molecular_Formula>
C26H25ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.15537071

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    9.6970    0.8250    0.0000 O   0  0
    7.1590    1.3300    0.0000 O   0  0
    8.4410    3.0870    0.0000 O   0  0
   11.4220    2.0030    0.0000 O   0  0
    3.9890    2.6880    0.0000 O   0  0
    8.4350   -0.4330    0.0000 N   0  0
    8.4350   -2.0420    0.0000 N   0  0
    6.6230   -0.2380    0.0000 N   0  0
    5.7570   -1.7380    0.0000 N   0  0
    4.8910   -0.2380    0.0000 N   0  0
    6.6230   -3.2380    0.0000 N   0  0
    3.9770   -0.6440    0.0000 N   0  0
    2.4070    1.9830    0.0000 N   0  0
    8.1590    1.3280    0.0000 C   0  0  1  0  0  0
    8.7460    0.5180    0.0000 C   0  0  1  0  0  0
    8.7480    2.1360    0.0000 C   0  0  1  0  0  0
    9.6990    1.8250    0.0000 C   0  0  1  0  0  0
   10.5090    2.4120    0.0000 C   0  0
    7.4890   -0.7380    0.0000 C   0  0
    9.0190   -1.2380    0.0000 C   0  0
    7.4890   -1.7380    0.0000 C   0  0
    6.6230   -2.2380    0.0000 C   0  0
    5.7570   -0.7380    0.0000 C   0  0
    4.7860    0.7570    0.0000 C   0  0
    3.8080    0.9650    0.0000 C   0  0
    3.3080    0.0990    0.0000 C   0  0
    3.4010    1.8780    0.0000 C   0  0
    2.0000    2.8970    0.0000 C   0  0
  1 15  1  0
  1 17  1  0
 14  2  1  6
 16  3  1  6
  4 18  1  0
  5 27  2  0
 15  6  1  1
  6 19  1  0
  6 20  1  0
  7 20  2  0
  7 21  1  0
  8 19  2  0
  8 23  1  0
  9 22  1  0
  9 23  2  0
 10 12  1  0
 10 23  1  0
 10 24  1  0
 11 22  1  0
 12 26  2  0
 13 27  1  0
 13 28  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 19 21  1  0
 21 22  2  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06213

> <Synonyms>
regadenoson

> <Origin>
Drug

> <PreferredName>
regadenoson

> <Canonical_Smiles>
CNC(=O)c1cnn(c1)c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2

> <MMDid>
38794

> <Molecular_Formula>
C15H18N8O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.140017

$$$$

  SciTegic01210911002D

  7  5  0  0  0  0            999 V2000
    2.5980    3.0000    0.0000 Fe  0  5
    0.8660    3.0000    0.0000 Fe  0  5
    1.2320    0.0000    0.0000 Fe  0  3
    1.7320    2.5000    0.0000 O   0  0
    3.4640    2.5000    0.0000 O   0  3
    0.0000    2.5000    0.0000 O   0  3
    2.2320    0.0000    0.0000 O   0  5
  1  4  1  0
  1  5  1  0
  2  4  1  0
  2  6  1  0
  3  7  1  0
M  CHG  6   1  -1   2  -1   3   1   5   1   6   1   7  -1
M  END
> <Source>
DrugBank

> <Source_Id>
DB06215

> <Synonyms>
ferumoxytol

> <Origin>
Drug

> <PreferredName>
ferumoxytol

> <Canonical_Smiles>
[OH2+][FeH-]O[FeH-][OH2+].[O-][Fe+]

> <MMDid>
38795

> <Molecular_Formula>
Fe3H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
3

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.8454544

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    4.7030   11.0120    0.0000 Cl  0  0
    5.7330    3.4750    0.0000 O   0  0
   10.0420    2.7070    0.0000 O   0  0
    3.1350    7.9750    0.0000 O   0  0
    1.4030    6.9750    0.0000 O   0  0
    7.4650    2.4750    0.0000 N   0  0
    6.5990    1.9750    0.0000 C   0  0  1  0  0  0
    5.7330    2.4750    0.0000 C   0  0  1  0  0  0
    6.5990    0.9750    0.0000 C   0  0
    4.8670    1.9750    0.0000 C   0  0
    8.3790    2.0680    0.0000 C   0  0
    7.5700    3.4700    0.0000 C   0  0
    5.7330    0.4750    0.0000 C   0  0
    4.8670    0.9750    0.0000 C   0  0
    9.0480    2.8110    0.0000 C   0  0  1  0  0  0
    8.5480    3.6770    0.0000 C   0  0
    4.8670    3.9750    0.0000 C   0  0
    4.8670    4.9750    0.0000 C   0  0
    4.0010    5.4750    0.0000 C   0  0
    4.0010    6.4750    0.0000 C   0  0
    3.1350    4.9750    0.0000 C   0  0
    3.1350    6.9750    0.0000 C   0  0
    2.2690    5.4750    0.0000 C   0  0
    2.2690    6.4750    0.0000 C   0  0
    4.0010    8.4750    0.0000 C   0  0
    0.5370    6.4750    0.0000 C   0  0
  8  2  1  1
  2 17  1  0
 15  3  1  1
  4 22  1  0
  4 25  1  0
  5 24  1  0
  5 26  1  0
  6  7  1  0
  6 11  1  0
  6 12  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06217

> <Synonyms>
Vernakalant

> <Origin>
Drug

> <PreferredName>
Vernakalant

> <Canonical_Smiles>
Cl.COc1ccc(CCO[C@@H]2CCCC[C@H]2N3CC[C@@H](O)C3)cc1OC

> <MMDid>
38796

> <Molecular_Formula>
C20H32ClNO4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.20198671

$$$$

  SciTegic01210911002D

 18 18  0  0  1  0            999 V2000
    6.3300    1.2500    0.0000 O   0  0
    2.8660    1.2500    0.0000 O   0  0
    6.3300    2.2500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 N   0  0
    4.5980    2.2500    0.0000 N   0  0
    4.5980    1.2500    0.0000 C   0  0  2  0  0  0
    5.4640    0.7500    0.0000 C   0  0
    3.7320    0.7500    0.0000 C   0  0
    2.8660   -0.7500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    5.4640    2.7500    0.0000 C   0  0
    3.7320   -2.2500    0.0000 C   0  0
    2.0000   -2.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    5.4640    3.7500    0.0000 C   0  0
    2.8660   -3.7500    0.0000 C   0  0
    7.1960    0.7500    0.0000 C   0  0
  1  7  1  0
  1 18  1  0
  2  8  2  0
  3 11  2  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  6
  6  8  1  0
  9 10  1  0
 10 12  2  0
 10 13  1  0
 11 16  1  0
 12 14  1  0
 13 15  2  0
 14 17  2  0
 15 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06218

> <Synonyms>
lacosamide

> <Origin>
Drug

> <PreferredName>
lacosamide

> <Canonical_Smiles>
COC[C@@H](NC(=O)C)C(=O)NCc1ccccc1

> <MMDid>
38797

> <Molecular_Formula>
C13H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.131743

$$$$

  SciTegic01210911002D

128140  0  0  1  0            999 V2000
    6.1680   -1.2170    0.0000 Cl  0  0
   10.3300    4.7380    0.0000 Cl  0  0
   10.9360   -2.3300    0.0000 O   0  0
    9.6090   -1.2170    0.0000 O   0  0
    9.0080   -4.6280    0.0000 O   0  0
    5.3080    9.2330    0.0000 O   0  0
   10.9780   -4.9750    0.0000 O   0  0
    6.1740    7.7330    0.0000 O   0  0
    7.9060   10.7330    0.0000 O   0  0
    6.1740   11.7330    0.0000 O   0  0
    7.9060    8.7330    0.0000 O   0  0
   12.6050   -4.3830    0.0000 O   0  0
   12.9060   -2.6770    0.0000 O   0  0
    4.4420   11.7330    0.0000 O   0  0
    6.6960   -3.3410    0.0000 O   0  0
    7.8890   -0.2170    0.0000 O   0  0
   11.3300   -0.2170    0.0000 O   0  0
    2.7220    7.7330    0.0000 O   0  0
    3.7410    1.0630    0.0000 O   0  0
    7.0290    7.2400    0.0000 O   0  0
    8.7360    4.2600    0.0000 O   0  0
    2.7220    2.7600    0.0000 O   0  0
    5.2960    2.2740    0.0000 O   0  0
    5.8740    4.1910    0.0000 O   0  0
   11.3180    1.7640    0.0000 O   0  0
   13.9110    4.2600    0.0000 O   0  0
   12.7660    7.0460    0.0000 O   0  0
   10.4640    6.2430    0.0000 O   0  0
   16.5710    3.9110    0.0000 O   0  0
   14.7710    8.7300    0.0000 O   0  0
    8.3240   -2.7490    0.0000 N   0  0
    3.5880    4.2530    0.0000 N   0  0
    7.8890    2.7630    0.0000 N   0  0
   10.4700    3.2600    0.0000 N   0  0
    5.3080    3.2600    0.0000 N   0  0
    5.5930    6.0490    0.0000 N   0  0
   13.0500    2.7630    0.0000 N   0  0
   15.6310    3.2600    0.0000 N   0  0
    2.7500    5.0930    0.0000 N   0  0
   15.7330    5.0240    0.0000 N   0  0
    9.3090   -2.9220    0.0000 C   0  0  2  0  0  0
    9.6510   -3.8620    0.0000 C   0  0  2  0  0  0
   10.6360   -4.0360    0.0000 C   0  0  1  0  0  0
    9.9510   -2.1560    0.0000 C   0  0  1  0  0  0
   11.2780   -3.2700    0.0000 C   0  0  1  0  0  0
    7.0400   10.2330    0.0000 C   0  0  1  0  0  0
    6.1740   10.7330    0.0000 C   0  0  1  0  0  0
    7.0400    9.2330    0.0000 C   0  0  1  0  0  0
    5.3080   10.2330    0.0000 C   0  0  1  0  0  0
    6.1740    8.7330    0.0000 C   0  0  2  0  0  0
   12.2630   -3.4430    0.0000 C   0  0
    7.6810   -3.5150    0.0000 C   0  0
    4.4420   10.7330    0.0000 C   0  0
    8.0230   -4.4540    0.0000 C   0  0
    9.6090   -0.2170    0.0000 C   0  0
    7.3800   -5.2200    0.0000 C   0  0
    7.7220   -6.1600    0.0000 C   0  0
    7.0800   -6.9260    0.0000 C   0  0
    5.3080    7.2330    0.0000 C   0  0
    8.7490    0.2800    0.0000 C   0  0
   10.4700    0.2800    0.0000 C   0  0
    5.3080    6.2400    0.0000 C   0  0
    7.4220   -7.8660    0.0000 C   0  0
    9.6090    1.7700    0.0000 C   0  0
    4.4480    5.7430    0.0000 C   0  0
    6.7790   -8.6320    0.0000 C   0  0
    9.6090    2.7630    0.0000 C   0  0  2  0  0  0
    8.7490    1.2730    0.0000 C   0  0
   10.4700    1.2730    0.0000 C   0  0
    4.4480    4.7500    0.0000 C   0  0
    7.1210   -9.5720    0.0000 C   0  0
    6.1680    5.7430    0.0000 C   0  0
    4.4480    7.7300    0.0000 C   0  0
    7.0290    3.2600    0.0000 C   0  0  2  0  0  0
    6.4780  -10.3380    0.0000 C   0  0
    4.4480    2.7630    0.0000 C   0  0  1  0  0  0
    7.0290    4.2530    0.0000 C   0  0
    3.5880    6.2400    0.0000 C   0  0
    6.1680    4.7500    0.0000 C   0  0
    3.5880    7.2330    0.0000 C   0  0
    6.8200  -11.2770    0.0000 C   0  0
    8.7490    3.2600    0.0000 C   0  0
    4.4480    1.7700    0.0000 C   0  0  1  0  0  0
    3.5880    3.2600    0.0000 C   0  0
    7.0290    6.2400    0.0000 C   0  0
    6.1680    2.7630    0.0000 C   0  0
    5.3960    5.0690    0.0000 C   0  0
    7.8890    4.7500    0.0000 C   0  0
    5.3080    1.2730    0.0000 C   0  0
    7.0290    0.2800    0.0000 C   0  0
    7.8890    5.7430    0.0000 C   0  0
   12.1900    0.2800    0.0000 C   0  0
    6.1770  -12.0430    0.0000 C   0  0
    7.8050  -11.4510    0.0000 C   0  0
   11.3300    2.7630    0.0000 C   0  0
   12.1900    3.2600    0.0000 C   0  0  2  0  0  0
    5.3080    0.2800    0.0000 C   0  0
    6.1680    1.7700    0.0000 C   0  0
    6.1680   -0.2170    0.0000 C   0  0
    7.0290    1.2730    0.0000 C   0  0
    4.8430    6.7110    0.0000 C   0  0
   14.7710    2.7630    0.0000 C   0  0  2  0  0  0
   14.7710    1.7700    0.0000 C   0  0
   12.1900    1.2730    0.0000 C   0  0
   13.0500   -0.2170    0.0000 C   0  0
   13.9110    1.2730    0.0000 C   0  0
   12.1900    4.2530    0.0000 C   0  0
    3.8960    6.3920    0.0000 C   0  0
   13.9110    3.2600    0.0000 C   0  0
   13.0500    1.7700    0.0000 C   0  0
   13.9110    0.2800    0.0000 C   0  0
    3.6980    5.4120    0.0000 C   0  0
   13.0500    4.7500    0.0000 C   0  0
   11.3300    4.7500    0.0000 C   0  0
   15.6310    4.2530    0.0000 C   0  0
   13.0500    5.7430    0.0000 C   0  0
   14.7710    4.7500    0.0000 C   0  0  1  0  0  0
   11.3300    5.7430    0.0000 C   0  0
   12.1900    6.2400    0.0000 C   0  0
   14.7710    5.7430    0.0000 C   0  0
    2.0000    5.7540    0.0000 C   0  0
    2.5520    4.1120    0.0000 C   0  0
   13.9110    7.2330    0.0000 C   0  0
   13.9110    6.2400    0.0000 C   0  0
   15.6310    6.2400    0.0000 C   0  0
   14.7710    7.7300    0.0000 C   0  0
   15.6310    7.2330    0.0000 C   0  0
   16.4280    5.7430    0.0000 C   0  0
  1 99  1  0
  2114  1  0
  3 44  1  0
  3 45  1  0
 44  4  1  6
  4 55  1  0
 42  5  1  6
  6 49  1  0
  6 50  1  0
 43  7  1  1
 50  8  1  1
  8 59  1  0
 46  9  1  6
 47 10  1  1
 48 11  1  6
 12 51  1  0
 13 51  2  0
 14 53  1  0
 15 52  2  0
 16 60  1  0
 16 90  1  0
 17 61  1  0
 17 92  1  0
 18 80  1  0
 83 19  1  1
 20 85  1  0
 21 82  2  0
 22 84  2  0
 23 86  2  0
 24 87  2  0
 25 95  2  0
 26109  2  0
 27116  1  0
 27123  1  0
 28118  1  0
 29115  2  0
 30126  1  0
 41 31  1  1
 31 52  1  0
 32 70  1  0
 32 84  1  0
 74 33  1  1
 33 82  1  0
 67 34  1  6
 34 95  1  0
 76 35  1  1
 35 86  1  0
 36 87  1  0
 36101  1  0
 96 37  1  6
 37109  1  0
102 38  1  6
 38115  1  0
 39112  1  0
 39121  1  0
 39122  1  0
 40117  1  0
 40128  1  0
 41 42  1  0
 41 44  1  0
 42 43  1  0
 43 45  1  0
 45 51  1  6
 46 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
 49 53  1  6
 52 54  1  0
 54 56  1  0
 55 60  2  0
 55 61  1  0
 56 57  1  0
 57 58  1  0
 58 63  1  0
 59 62  2  0
 59 73  1  0
 60 68  1  0
 61 69  2  0
 62 65  1  0
 62 72  1  0
 63 66  1  0
 64 67  1  0
 64 68  2  0
 64 69  1  0
 65 70  1  0
 65 78  2  0
 66 71  1  0
 67 82  1  0
 70 87  1  0
 71 75  1  0
 72 79  2  0
 72 85  1  0
 73 80  2  0
 74 77  1  0
 74 86  1  0
 75 81  1  0
 76 83  1  0
 76 84  1  0
 77 79  1  0
 77 88  2  0
 78 80  1  0
 81 93  1  0
 81 94  1  0
 83 89  1  0
 85 91  2  0
 88 91  1  0
 89 97  2  0
 89 98  1  0
 90 99  2  0
 90100  1  0
 92104  2  0
 92105  1  0
 95 96  1  0
 96107  1  0
 97 99  1  0
 98100  2  0
101108  1  0
102103  1  0
102109  1  0
103106  1  0
104110  1  0
105111  2  0
106110  2  0
106111  1  0
107113  2  0
107114  1  0
108112  1  0
113116  1  0
114118  2  0
117115  1  1
116119  2  0
117120  1  0
118119  1  0
120124  2  0
120125  1  0
123124  1  0
123126  2  0
125127  2  0
126127  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06219

> <Synonyms>
dalbavancin

> <Origin>
Drug

> <PreferredName>
dalbavancin

> <Canonical_Smiles>
CN[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(Oc9cc1ccc9O)cc(O)c8Cl)c%10ccc(O)c(c%10)c%11c(O[C@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@@
H]%12O)cc(O)cc%11C(NC7=O)C(=O)NCCCN(C)C)c4O[C@@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13NC(=O)CCCCCCCCC(C)C)C(=O)O)cc3

> <MMDid>
38798

> <Molecular_Formula>
C88H100Cl2N10O28

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
88

> <N_Count>
10

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1814.60856542

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
    2.0000   -1.2500    0.0000 Cl  0  0
    3.7320    1.7500    0.0000 O   0  0
    3.7320   -0.2500    0.0000 O   0  0
    5.4640    2.7500    0.0000 N   0  0
    3.7320   -1.2500    0.0000 N   0  0
    3.7320   -4.2500    0.0000 N   0  0
    4.5980    3.2500    0.0000 C   0  0
    6.3300    3.2500    0.0000 C   0  0
    4.5980    4.2500    0.0000 C   0  0
    6.3300    4.2500    0.0000 C   0  0
    5.4640    4.7500    0.0000 C   0  0
    5.4640    1.7500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    2.8660   -1.7500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    2.0000   -3.2500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -4.2500    0.0000 C   0  0
    2.8660   -4.7500    0.0000 C   0  0
  1 15  1  0
  2 13  1  0
  3  5  1  0
  3 14  1  0
  4  7  1  0
  4  8  1  0
  4 12  1  0
  5 15  2  0
  6 18  2  0
  6 20  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06258

> <Synonyms>
Bimoclomol

> <Origin>
Drug

> <PreferredName>
Bimoclomol

> <Canonical_Smiles>
OC(CO\N=C(/Cl)\c1cccnc1)CN2CCCCC2

> <MMDid>
38799

> <Molecular_Formula>
C14H20ClN3O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.12440471

$$$$

  SciTegic01210911002D

 41 43  0  0  1  0            999 V2000
    9.8580   -0.3440    0.0000 F   0  0
    9.4980    1.0230    0.0000 F   0  0
    8.4910   -0.7050    0.0000 F   0  0
    2.3660   -3.4510    0.0000 F   0  0
    3.3660   -5.1830    0.0000 F   0  0
    2.0000   -4.8170    0.0000 F   0  0
    6.8300   -3.4510    0.0000 F   0  0
    5.8300   -5.1830    0.0000 F   0  0
    7.1960   -4.8170    0.0000 F   0  0
    4.5980    3.6830    0.0000 O   0  0
    6.3300   -2.3170    0.0000 O   0  0
    6.3300    3.6830    0.0000 O   0  0
    7.1960   -0.8170    0.0000 O   0  0
    5.4640    2.1830    0.0000 N   0  0
    5.4640   -0.8170    0.0000 N   0  0
    4.5980    1.6830    0.0000 C   0  0  1  0  0  0
    5.4640    0.1830    0.0000 C   0  0  1  0  0  0
    4.5980    0.6830    0.0000 C   0  0
    6.3300    0.6830    0.0000 C   0  0
    6.3300    1.6830    0.0000 C   0  0
    3.7320    2.1830    0.0000 C   0  0
    7.2240    0.1480    0.0000 C   0  0
    4.5980   -1.3170    0.0000 C   0  0
    7.2240    2.2180    0.0000 C   0  0
    2.8660    1.6830    0.0000 C   0  0
    5.4640    3.1830    0.0000 C   0  0
    8.1300    0.6620    0.0000 C   0  0
    8.1300    1.7040    0.0000 C   0  0
    6.3300   -1.3170    0.0000 C   0  0
    4.5980   -2.3170    0.0000 C   0  0
    8.9940    0.1590    0.0000 C   0  0
    5.4640   -2.8170    0.0000 C   0  0
    3.7320   -2.8170    0.0000 C   0  0
    5.4640   -3.8170    0.0000 C   0  0
    3.7320   -3.8170    0.0000 C   0  0
    4.5980    4.6830    0.0000 C   0  0
    4.5980   -4.3170    0.0000 C   0  0
    7.1960   -2.8170    0.0000 C   0  0
    2.8660   -4.3170    0.0000 C   0  0
    6.3300   -4.3170    0.0000 C   0  0
    3.7320    5.1830    0.0000 C   0  0
  1 31  1  0
  2 31  1  0
  3 31  1  0
  4 39  1  0
  5 39  1  0
  6 39  1  0
  7 40  1  0
  8 40  1  0
  9 40  1  0
 10 26  1  0
 10 36  1  0
 11 29  1  0
 11 38  1  0
 12 26  2  0
 13 29  2  0
 14 16  1  0
 14 20  1  0
 14 26  1  0
 17 15  1  1
 15 23  1  0
 15 29  1  0
 16 18  1  0
 16 21  1  1
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 22  1  0
 20 24  1  0
 21 25  1  0
 22 27  2  0
 23 30  1  0
 24 28  2  0
 27 28  1  0
 27 31  1  0
 30 32  2  0
 30 33  1  0
 32 34  1  0
 33 35  2  0
 34 37  2  0
 34 40  1  0
 35 37  1  0
 35 39  1  0
 36 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06281

> <Synonyms>
Torcetrapib

> <Origin>
Drug

> <PreferredName>
Torcetrapib

> <Canonical_Smiles>
CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F

> <MMDid>
38800

> <Molecular_Formula>
C26H25F9N2O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
4

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.1670618

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
    4.5980   -3.5630    0.0000 S   0  0
    9.2990    2.5060    0.0000 P   0  0
   11.7170    1.8560    0.0000 F   0  0
   11.0960   -0.0450    0.0000 F   0  0
   12.3570    0.5950    0.0000 F   0  0
    9.9490    4.9230    0.0000 F   0  0
   11.8500    4.3020    0.0000 F   0  0
   11.2100    5.5630    0.0000 F   0  0
    8.0100    1.3490    0.0000 O   0  0
   10.2500    2.1950    0.0000 O   0  0
    9.6100    3.4560    0.0000 O   0  0
    8.3490    2.8160    0.0000 O   0  0
    6.4100   -0.7580    0.0000 N   0  0
    6.4100   -2.3680    0.0000 N   0  0
    4.5980   -0.5630    0.0000 N   0  0
    3.7320   -2.0630    0.0000 N   0  0
    2.8660   -0.5630    0.0000 N   0  0
    6.7210    0.1920    0.0000 C   0  0
    7.7000    0.3980    0.0000 C   0  0
    5.4640   -1.0630    0.0000 C   0  0
    8.9890    1.5550    0.0000 C   0  0
    5.4640   -2.0630    0.0000 C   0  0
    6.9940   -1.5630    0.0000 C   0  0
    4.5980   -2.5630    0.0000 C   0  0
   10.4560    1.2160    0.0000 C   0  0
   10.5880    3.6620    0.0000 C   0  0
    3.7320   -1.0630    0.0000 C   0  0
   11.4070    0.9060    0.0000 C   0  0
   10.8990    4.6130    0.0000 C   0  0
    3.7320   -4.0630    0.0000 C   0  0
    3.7320   -5.0630    0.0000 C   0  0
    2.8660   -3.5630    0.0000 C   0  0
    2.8660   -5.5630    0.0000 C   0  0
    2.0000   -4.0630    0.0000 C   0  0
    2.0000   -5.0630    0.0000 C   0  0
  1 24  1  0
  1 30  1  0
  2 10  1  0
  2 11  1  0
  2 12  2  0
  2 21  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
  6 29  1  0
  7 29  1  0
  8 29  1  0
  9 19  1  0
  9 21  1  0
 10 25  1  0
 11 26  1  0
 13 18  1  0
 13 20  1  0
 13 23  1  0
 14 22  1  0
 14 23  2  0
 15 20  2  0
 15 27  1  0
 16 24  1  0
 16 27  2  0
 17 27  1  0
 18 19  1  0
 20 22  1  0
 22 24  2  0
 25 28  1  0
 26 29  1  0
 30 31  2  0
 30 32  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
 34 35  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06368

> <Synonyms>
alamifovir

> <Origin>
Drug

> <PreferredName>
alamifovir

> <Canonical_Smiles>
Nc1nc(Sc2ccccc2)c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3n1

> <MMDid>
38801

> <Molecular_Formula>
C18H18F6N5O4PS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
4

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.0721322

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
    3.7320    0.5000    0.0000 O   0  0
    6.3300   -1.0000    0.0000 O   0  0
    4.5980   -1.0000    0.0000 N   0  0
    5.4640    2.5000    0.0000 N   0  0
    4.5980   -2.0000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    5.4640    0.5000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    6.3300    1.0000    0.0000 C   0  0
    5.4640   -3.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    6.3300    2.0000    0.0000 C   0  0
    4.5980    2.0000    0.0000 C   0  0
    2.8660   -2.0000    0.0000 C   0  0
    3.7320   -3.5000    0.0000 C   0  0
    7.2240    0.4650    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    7.2240    2.5350    0.0000 C   0  0
    2.0000   -2.5000    0.0000 C   0  0
    2.8660   -4.0000    0.0000 C   0  0
    8.1300    0.9790    0.0000 C   0  0
    2.0000   -3.5000    0.0000 C   0  0
    8.1300    2.0210    0.0000 C   0  0
    3.7320    3.5000    0.0000 C   0  0
    2.8660    2.0000    0.0000 C   0  0
    2.8660    4.0000    0.0000 C   0  0
    2.0000    2.5000    0.0000 C   0  0
    2.0000    3.5000    0.0000 C   0  0
  1 12  1  0
  2  9  2  0
  3  5  1  0
  3  9  1  0
  4 13  1  0
  4 14  2  0
  5  6  1  0
  5  7  1  0
  6 11  1  0
  7 15  2  0
  7 16  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
 10 13  2  0
 10 17  1  0
 12 14  1  0
 13 19  1  0
 14 18  1  0
 15 20  1  0
 16 21  2  0
 17 22  2  0
 18 25  2  0
 18 26  1  0
 19 24  2  0
 20 23  2  0
 21 23  1  0
 22 24  1  0
 25 27  1  0
 26 28  2  0
 27 29  2  0
 28 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06429

> <Synonyms>
Talnetant

> <Origin>
Drug

> <PreferredName>
Talnetant

> <Canonical_Smiles>
CCC(NC(=O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4

> <MMDid>
38802

> <Molecular_Formula>
C25H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.168128

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
    2.0000   -1.6460    0.0000 F   0  0
    5.3120   -1.2860    0.0000 O   0  0
    3.4150   -3.0460    0.0000 O   0  0
    6.5860   -2.9410    0.0000 O   0  0
    2.7710    0.3020    0.0000 O   0  0
    4.5030    0.3020    0.0000 N   0  0
    3.6370    1.8020    0.0000 N   0  0
    4.5030    3.3020    0.0000 N   0  0
    5.0030   -2.2370    0.0000 C   0  0  1  0  0  0
    4.0030   -2.2370    0.0000 C   0  0  2  0  0  0
    4.5030   -0.6980    0.0000 C   0  0  1  0  0  0
    3.6940   -1.2860    0.0000 C   0  0
    5.5910   -3.0460    0.0000 C   0  0
    2.7430   -0.9770    0.0000 C   0  0
    5.3690    0.8020    0.0000 C   0  0
    3.6370    0.8020    0.0000 C   0  0
    5.3690    1.8020    0.0000 C   0  0
    4.5030    2.3020    0.0000 C   0  0
  1 14  1  0
  2  9  1  0
  2 11  1  0
 10  3  1  1
  4 13  1  0
  5 16  2  0
 11  6  1  6
  6 15  1  0
  6 16  1  0
  7 16  1  0
  7 18  2  0
  8 18  1  0
  9 10  1  0
  9 13  1  6
 10 12  1  0
 11 12  1  0
 12 14  2  0
 15 17  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06433

> <Synonyms>
Tezacitabine

> <Origin>
Drug

> <PreferredName>
Tezacitabine

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)/C/2=C\F

> <MMDid>
38803

> <Molecular_Formula>
C10H12FN3O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.0811852

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    6.2620   -1.1740    0.0000 O   0  0
    6.7090    0.1180    0.0000 N   0  0
    4.6780   -1.9780    0.0000 N   0  0
    4.6780   -0.3690    0.0000 C   0  0
    5.9670    0.7880    0.0000 C   0  0
    3.7320   -0.6740    0.0000 C   0  0
    6.3760    1.7010    0.0000 C   0  0
    4.9890    0.5820    0.0000 C   0  0
    3.7320   -1.6740    0.0000 C   0  0
    7.5760    0.6160    0.0000 C   0  0
    5.2620   -1.1740    0.0000 C   0  0
    7.3700    1.5940    0.0000 C   0  0
    2.8660   -0.1740    0.0000 C   0  0
    2.8660   -2.1740    0.0000 C   0  0
    5.8770    2.5680    0.0000 C   0  0
    8.4890    0.2080    0.0000 C   0  0
    2.0000   -0.6740    0.0000 C   0  0
    2.0000   -1.6740    0.0000 C   0  0
  1 11  2  0
  2  5  1  0
  2 10  1  0
  3  9  1  0
  3 11  1  0
  4  6  1  0
  4  8  2  0
  4 11  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 13  1  0
  7 12  1  0
  7 15  1  0
  9 14  1  0
 10 12  2  0
 10 16  1  0
 13 17  2  0
 14 18  2  0
 17 18  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06436

> <Synonyms>
Semaxanib

> <Origin>
Drug

> <PreferredName>
Semaxanib

> <Canonical_Smiles>
Cc1cc(C)c(\C=C\2/C(=O)Nc3ccccc23)[nH]1

> <MMDid>
38804

> <Molecular_Formula>
C15H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.110613

$$$$

  SciTegic01210911002D

 33 37  0  0  0  0            999 V2000
    6.9990    3.5850    0.0000 O   0  0
    6.8300    1.9760    0.0000 O   0  0
    4.5980   -0.1580    0.0000 N   0  0
    4.5980   -2.1580    0.0000 N   0  0
    5.4640   -0.6580    0.0000 C   0  0
    3.7320   -0.6580    0.0000 C   0  0
    5.4640   -1.6580    0.0000 C   0  0
    3.7320   -1.6580    0.0000 C   0  0
    4.5980    0.8420    0.0000 C   0  0
    4.5980   -3.1580    0.0000 C   0  0
    5.4640    1.3420    0.0000 C   0  0
    5.4640    2.3420    0.0000 C   0  0
    6.3300    2.8420    0.0000 C   0  0
    5.4640   -3.6580    0.0000 C   0  0
    3.7320   -3.6580    0.0000 C   0  0
    5.5870    3.5110    0.0000 C   0  0
    7.9130    3.1780    0.0000 C   0  0
    7.8080    2.1840    0.0000 C   0  0
    6.3300   -3.1580    0.0000 C   0  0
    3.7320   -4.6580    0.0000 C   0  0
    5.4640   -4.6580    0.0000 C   0  0
    2.8660   -3.1580    0.0000 C   0  0
    4.6360    3.2020    0.0000 C   0  0
    5.7950    4.4890    0.0000 C   0  0
    7.1960   -3.6580    0.0000 C   0  0
    2.8660   -5.1580    0.0000 C   0  0
    6.3300   -5.1580    0.0000 C   0  0
    2.0000   -3.6580    0.0000 C   0  0
    3.8930    3.8710    0.0000 C   0  0
    5.0520    5.1580    0.0000 C   0  0
    7.1960   -4.6580    0.0000 C   0  0
    2.0000   -4.6580    0.0000 C   0  0
    4.1010    4.8490    0.0000 C   0  0
  1 13  1  0
  1 17  1  0
  2 13  1  0
  2 18  1  0
  3  5  1  0
  3  6  1  0
  3  9  1  0
  4  7  1  0
  4  8  1  0
  4 10  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 14  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 16  1  0
 14 19  2  0
 14 21  1  0
 15 20  2  0
 15 22  1  0
 16 23  2  0
 16 24  1  0
 17 18  1  0
 19 25  1  0
 20 26  1  0
 21 27  2  0
 22 28  2  0
 23 29  1  0
 24 30  2  0
 25 31  2  0
 26 32  2  0
 27 31  1  0
 28 32  1  0
 29 33  2  0
 30 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06446

> <Synonyms>
Dotarizine

> <Origin>
Drug

> <PreferredName>
Dotarizine

> <Canonical_Smiles>
C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)CC4(OCCO4)c5ccccc5

> <MMDid>
38805

> <Molecular_Formula>
C29H34N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.262028

$$$$

  SciTegic01210911002D

 36 40  0  0  1  0            999 V2000
    4.4180    2.4560    0.0000 Br  0  0
    9.6750    5.0420    0.0000 Br  0  0
    2.0000    5.0420    0.0000 Cl  0  0
    4.9710   -0.7850    0.0000 O   0  0
    5.8370   -5.2850    0.0000 O   0  0
    5.8370    0.7150    0.0000 N   0  0
    6.7030   -3.7850    0.0000 N   0  0
    7.4910    3.4280    0.0000 N   0  0
    7.5690   -5.2850    0.0000 N   0  0
    5.8370    2.7150    0.0000 C   0  0
    5.8370    3.7150    0.0000 C   0  0  2  0  0  0
    6.7030    2.2150    0.0000 C   0  0
    4.9710    2.2150    0.0000 C   0  0
    6.7030    1.2150    0.0000 C   0  0
    4.9710    1.2150    0.0000 C   0  0
    6.7030   -1.7850    0.0000 C   0  0
    4.9360    4.1490    0.0000 C   0  0
    6.7380    4.1490    0.0000 C   0  0
    6.7030   -0.7850    0.0000 C   0  0
    5.8370   -0.2850    0.0000 C   0  0
    5.8370   -2.2850    0.0000 C   0  0
    7.5690   -2.2850    0.0000 C   0  0
    4.7140    5.1240    0.0000 C   0  0
    6.9610    5.1240    0.0000 C   0  0
    5.8370   -3.2850    0.0000 C   0  0
    7.5690   -3.2850    0.0000 C   0  0
    5.3370    5.9050    0.0000 C   0  0
    6.3370    5.9050    0.0000 C   0  0
    4.1840    3.4280    0.0000 C   0  0
    3.7230    5.4460    0.0000 C   0  0
    7.9510    5.4460    0.0000 C   0  0
    3.1860    3.7280    0.0000 C   0  0
    2.9540    4.7430    0.0000 C   0  0
    6.7030   -4.7850    0.0000 C   0  0
    8.4890    3.7280    0.0000 C   0  0
    8.7200    4.7430    0.0000 C   0  0
  1 29  1  0
  2 36  1  0
  3 33  1  0
  4 20  2  0
  5 34  2  0
  6 14  1  0
  6 15  1  0
  6 20  1  0
  7 25  1  0
  7 26  1  0
  7 34  1  0
  8 18  2  0
  8 35  1  0
  9 34  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 11 17  1  0
 11 18  1  6
 12 14  1  0
 13 15  1  0
 16 19  1  0
 16 21  1  0
 16 22  1  0
 17 23  2  0
 17 29  1  0
 18 24  1  0
 19 20  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 23 30  1  0
 24 28  1  0
 24 31  2  0
 27 28  1  0
 29 32  2  0
 30 33  2  0
 31 36  1  0
 32 33  1  0
 35 36  2  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06448

> <Synonyms>
Lonafarnib

> <Origin>
Drug

> <PreferredName>
Lonafarnib

> <Canonical_Smiles>
NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35)CC1

> <MMDid>
38806

> <Molecular_Formula>
C27H31Br2ClN4O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.05022891

$$$$

  SciTegic01210911002D

 46 52  0  0  1  0            999 V2000
    7.8280   -1.7050    0.0000 O   0  0
    6.9160   -2.4960    0.0000 O   0  0
    6.6120   -3.5500    0.0000 O   0  0
    9.0720    0.2330    0.0000 O   0  0
    9.8850    0.7020    0.0000 O   0  0
    6.8400    0.8460    0.0000 O   0  0
    5.1270    1.1050    0.0000 O   0  0
    2.7820    2.9750    0.0000 O   0  0
    3.0800    4.9530    0.0000 O   0  0
    8.7510   -2.3690    0.0000 C   0  0  1  0  0  0
    7.8390   -2.3690    0.0000 C   0  0  2  0  0  0
    7.3820   -3.1590    0.0000 C   0  0  2  0  0  0
    7.8390   -3.9490    0.0000 C   0  0  2  0  0  0
    9.2070   -3.1590    0.0000 C   0  0  1  0  0  0
    9.3200   -1.6550    0.0000 C   0  0  1  0  0  0
    8.7510   -3.9490    0.0000 C   0  0
    5.9840   -2.4960    0.0000 C   0  0
    9.1170   -0.7660    0.0000 C   0  0  1  0  0  0
    7.2700   -1.6550    0.0000 C   0  0
   10.2070   -3.1590    0.0000 C   0  0
    8.2950   -0.3700    0.0000 C   0  0
    7.6820   -4.9360    0.0000 C   0  0
   10.2280   -1.7370    0.0000 C   0  0
    7.4730   -0.7660    0.0000 C   0  0
    5.0320   -2.1870    0.0000 C   0  0
    9.9000   -0.2980    0.0000 C   0  0
   10.5870   -0.8980    0.0000 C   0  0
    8.4590   -5.5660    0.0000 C   0  0
    6.6910   -0.1420    0.0000 C   0  0
    6.7480   -5.2950    0.0000 C   0  0
    4.2890   -2.8560    0.0000 C   0  0
   11.5620   -0.6760    0.0000 C   0  0
    4.4970   -3.8340    0.0000 C   0  0
    3.3380   -2.5470    0.0000 C   0  0
    3.7540   -4.5030    0.0000 C   0  0
    2.5950   -3.2160    0.0000 C   0  0
    6.0580    1.4700    0.0000 C   0  0
    2.8030   -4.1940    0.0000 C   0  0
    6.2070    2.4590    0.0000 C   0  0
    5.4250    3.0820    0.0000 C   0  0
    4.4940    2.7170    0.0000 C   0  0
    5.5740    4.0710    0.0000 C   0  0
    3.7130    3.3400    0.0000 C   0  0
    4.7930    4.6940    0.0000 C   0  0
    3.8620    4.3290    0.0000 C   0  0
    2.0000    3.5980    0.0000 C   0  0
 10  1  1  6
  1 17  1  0
 12  2  1  6
  2 17  1  0
 13  3  1  6
  3 17  1  0
 18  4  1  1
  5 26  2  0
  6 29  1  0
  6 37  1  0
  7 37  2  0
  8 43  1  0
  8 46  1  0
  9 45  1  0
 10 11  1  0
 10 14  1  0
 10 15  1  1
 11 12  1  0
 11 19  1  6
 12 13  1  0
 13 16  1  0
 13 22  1  1
 14 16  1  0
 14 20  1  6
 15 18  1  0
 15 23  1  1
 17 25  1  0
 18 21  1  6
 18 26  1  0
 19 24  2  0
 21 24  1  0
 22 28  1  0
 22 30  2  0
 23 27  2  0
 24 29  1  0
 25 31  1  0
 26 27  1  0
 27 32  1  0
 31 33  2  0
 31 34  1  0
 33 35  1  0
 34 36  2  0
 35 38  2  0
 36 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
 44 45  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06515

> <Synonyms>
Resiniferatoxin

> <Origin>
Drug

> <PreferredName>
Resiniferatoxin

> <Canonical_Smiles>
COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(=C)C)ccc1O

> <MMDid>
38807

> <Molecular_Formula>
C37H40O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.267235

$$$$

  SciTegic01210911002D

 28 29  0  0  1  0            999 V2000
    8.9280    5.0670    0.0000 S   0  0
    4.5980   -4.4330    0.0000 O   0  0
    7.1960   -0.9330    0.0000 O   0  0
    8.0620    4.5670    0.0000 O   0  0
    2.8660   -5.4330    0.0000 O   0  0
    2.0000   -3.9330    0.0000 O   0  0
    8.4280    5.9330    0.0000 O   0  0
    9.4280    4.2010    0.0000 O   0  0
    3.7320   -2.9330    0.0000 C   0  0
    3.7320   -3.9330    0.0000 C   0  0  1  0  0  0
    4.5980   -2.4330    0.0000 C   0  0
    8.0620    0.5670    0.0000 C   0  0
    7.1960    0.0670    0.0000 C   0  0
    4.5980   -1.4330    0.0000 C   0  0
    5.4640   -2.9330    0.0000 C   0  0
    8.0620    1.5670    0.0000 C   0  0
    6.3300   -1.4330    0.0000 C   0  0
    5.4640   -0.9330    0.0000 C   0  0
    6.3300   -2.4330    0.0000 C   0  0
    2.8660   -4.4330    0.0000 C   0  0
    7.1960    2.0670    0.0000 C   0  0
    8.9280    2.0670    0.0000 C   0  0
    4.5980   -5.4330    0.0000 C   0  0
    8.0620    3.5670    0.0000 C   0  0
    7.1960    3.0670    0.0000 C   0  0
    8.9280    3.0670    0.0000 C   0  0
    5.4640   -5.9330    0.0000 C   0  0
    9.7940    5.5670    0.0000 C   0  0
  1  4  1  0
  1  7  2  0
  1  8  2  0
  1 28  1  0
 10  2  1  6
  2 23  1  0
  3 13  1  0
  3 17  1  0
  4 24  1  0
  5 20  1  0
  6 20  2  0
  9 10  1  0
  9 11  1  0
 10 20  1  0
 11 14  2  0
 11 15  1  0
 12 13  1  0
 12 16  1  0
 14 18  1  0
 15 19  2  0
 16 21  2  0
 16 22  1  0
 17 18  2  0
 17 19  1  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06536

> <Synonyms>
Tesaglitazar

> <Origin>
Drug

> <PreferredName>
Tesaglitazar

> <Canonical_Smiles>
CCO[C@@H](Cc1ccc(OCCc2ccc(OS(=O)(=O)C)cc2)cc1)C(=O)O

> <MMDid>
38808

> <Molecular_Formula>
C20H24O7S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.124276

$$$$

  SciTegic01210911002D

 43 47  0  0  0  0            999 V2000
    7.1960    2.5200    0.0000 S   0  0
    4.5980    1.0200    0.0000 O   0  0
    7.6960    1.6540    0.0000 O   0  0
    6.6960    3.3860    0.0000 O   0  0
    4.5980   -0.9800    0.0000 O   0  0
    2.8660    2.0200    0.0000 O   0  0
    3.7320   -3.4800    0.0000 O   0  0
    6.3300    2.0200    0.0000 N   0  0
    8.9280    2.5200    0.0000 N   0  0
    7.1960    0.5200    0.0000 N   0  0
    6.3300   -0.9800    0.0000 N   0  0
    9.7940   -1.9800    0.0000 N   0  0
    9.7370   -4.0680    0.0000 N   0  0
    8.1190   -4.0680    0.0000 N   0  0
    9.4280   -5.0190    0.0000 N   0  0
    8.4280   -5.0190    0.0000 N   0  0
   10.6600    4.5200    0.0000 C   0  0
    9.7940    4.0200    0.0000 C   0  0
   10.6600    5.5200    0.0000 C   0  0
   11.5260    4.0200    0.0000 C   0  0
    8.0620    3.0200    0.0000 C   0  0
    8.9280    4.5200    0.0000 C   0  0
    9.7940    3.0200    0.0000 C   0  0
    8.0620    4.0200    0.0000 C   0  0
    6.3300    1.0200    0.0000 C   0  0
    5.4640    0.5200    0.0000 C   0  0
    5.4640   -0.4800    0.0000 C   0  0
    7.1960   -0.4800    0.0000 C   0  0
    8.0620   -0.9800    0.0000 C   0  0
    3.7320    0.5200    0.0000 C   0  0
    8.0620   -1.9800    0.0000 C   0  0
    8.9280   -0.4800    0.0000 C   0  0
    4.5980   -1.9800    0.0000 C   0  0
    2.8660    1.0200    0.0000 C   0  0
    8.9280   -2.4800    0.0000 C   0  0
    3.7320   -0.4800    0.0000 C   0  0
    9.7940   -0.9800    0.0000 C   0  0
    3.7320   -2.4800    0.0000 C   0  0
    2.0000    0.5200    0.0000 C   0  0
    2.8660   -0.9800    0.0000 C   0  0
    2.0000   -0.4800    0.0000 C   0  0
    8.9280   -3.4800    0.0000 C   0  0
    2.0000    2.5200    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 21  1  0
  2 26  1  0
  2 30  1  0
  5 27  1  0
  5 33  1  0
  6 34  1  0
  6 43  1  0
  7 38  1  0
  8 25  1  0
  9 21  1  0
  9 23  2  0
 10 25  2  0
 10 28  1  0
 11 27  1  0
 11 28  2  0
 12 35  2  0
 12 37  1  0
 13 15  1  0
 13 42  2  0
 14 16  2  0
 14 42  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  2  0
 22 24  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 31  2  0
 29 32  1  0
 30 34  2  0
 30 36  1  0
 31 35  1  0
 32 37  2  0
 33 38  1  0
 34 39  1  0
 35 42  1  0
 36 40  2  0
 39 41  2  0
 40 41  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06558

> <Synonyms>
Tezosentan

> <Origin>
Drug

> <PreferredName>
Tezosentan

> <Canonical_Smiles>
COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cn3)C(C)C)nc(nc2OCCO)c4ccnc(c4)c5nn[nH]n5

> <MMDid>
38809

> <Molecular_Formula>
C27H27N9O6S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.180502

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
    6.8640   -2.6900    0.0000 O   0  0
   15.7890    0.3970    0.0000 O   0  0
   14.9350   -1.1100    0.0000 O   0  0
    6.0040   -1.1860    0.0000 O   0  0
    2.5360   -2.1730    0.0000 O   0  0
    3.4080   -0.6760    0.0000 O   0  0
   11.3910   -1.1370    0.0000 C   0  0  1  0  0  0
   12.2570   -0.6370    0.0000 C   0  0  1  0  0  0
   10.5250   -0.6370    0.0000 C   0  0  1  0  0  0
   12.2570    0.3630    0.0000 C   0  0  1  0  0  0
    9.6150   -1.1440    0.0000 C   0  0  2  0  0  0
   13.1510    0.8970    0.0000 C   0  0  2  0  0  0
    9.6070   -2.1860    0.0000 C   0  0  1  0  0  0
   14.0570    0.3840    0.0000 C   0  0  1  0  0  0
   11.4070   -2.1790    0.0000 C   0  0
   10.5250    0.3630    0.0000 C   0  0
   13.1510   -1.1720    0.0000 C   0  0
   11.3910    0.8630    0.0000 C   0  0
   10.5090   -2.7060    0.0000 C   0  0
   14.0570   -0.6580    0.0000 C   0  0
    8.6720   -2.7350    0.0000 C   0  0
   13.3610    1.9110    0.0000 C   0  0  1  0  0  0
    8.6880   -0.5800    0.0000 C   0  0
   12.0340   -1.9030    0.0000 C   0  0
   12.5990   -1.5770    0.0000 C   0  0
   14.8190    1.0840    0.0000 C   0  0
   14.3900    2.0270    0.0000 C   0  0
    9.6230   -0.1440    0.0000 C   0  0
    7.7320   -2.1930    0.0000 C   0  0  2  0  0  0
    7.7400   -1.1080    0.0000 C   0  0
   14.9270   -0.1100    0.0000 C   0  0
    9.1750   -3.6000    0.0000 C   0  0
    8.1750   -3.6030    0.0000 C   0  0
   12.6880    2.6500    0.0000 C   0  0
   12.9910    3.6030    0.0000 C   0  0
   11.7110    2.4370    0.0000 C   0  0
    6.0000   -2.1860    0.0000 C   0  0
    5.1320   -2.6830    0.0000 C   0  0
    4.2680   -2.1800    0.0000 C   0  0
    4.7710   -1.3160    0.0000 C   0  0
    3.7640   -3.0440    0.0000 C   0  0
    3.4040   -1.6760    0.0000 C   0  0
 29  1  1  1
  1 37  1  0
  2 31  1  0
  3 31  2  0
  4 37  2  0
  5 42  1  0
  6 42  2  0
  7  8  1  0
  7  9  1  0
  7 15  1  6
  7 24  1  1
  8 10  1  0
  8 17  1  1
  8 25  1  6
  9 11  1  0
  9 16  1  1
 12 10  1  1
 10 18  1  6
 11 13  1  0
 11 23  1  6
 11 28  1  1
 12 14  1  0
 12 22  1  0
 13 19  1  1
 13 21  1  0
 14 20  1  0
 14 26  1  6
 14 31  1  1
 15 19  1  0
 16 18  1  0
 17 20  1  0
 21 29  1  0
 21 32  1  0
 21 33  1  0
 22 27  1  0
 22 34  1  6
 23 30  1  0
 26 27  1  0
 29 30  1  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06581

> <Synonyms>
Bevirimat

> <Origin>
Drug

> <PreferredName>
Bevirimat

> <Canonical_Smiles>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O

> <MMDid>
38810

> <Molecular_Formula>
C36H56O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.40769

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
   15.8560    1.4830    0.0000 O   0  0
   16.7220   -0.0170    0.0000 O   0  0
   17.5880   -1.5170    0.0000 O   0  0
   17.5880    1.4830    0.0000 N   0  0
    8.9280    1.4830    0.0000 C   0  0
    8.0620    0.9830    0.0000 C   0  0
    9.7940    0.9830    0.0000 C   0  0
    7.1960    1.4830    0.0000 C   0  0
   10.6600    1.4830    0.0000 C   0  0
    6.3300    0.9830    0.0000 C   0  0
   11.5260    0.9830    0.0000 C   0  0
    5.4640    1.4830    0.0000 C   0  0
   12.3920    1.4830    0.0000 C   0  0
    4.5980    0.9830    0.0000 C   0  0
   13.2580    0.9830    0.0000 C   0  0
    3.7320    1.4830    0.0000 C   0  0
   14.1240    1.4830    0.0000 C   0  0
    2.8660    0.9830    0.0000 C   0  0
   14.9900    0.9830    0.0000 C   0  0
    2.0000    1.4830    0.0000 C   0  0
   16.7220    0.9830    0.0000 C   0  0
   18.4540    0.9830    0.0000 C   0  0
   18.4540   -0.0170    0.0000 C   0  0
   17.5880   -0.5170    0.0000 C   0  0
   19.3480   -0.5520    0.0000 C   0  0
   19.3480    1.5170    0.0000 C   0  0
   20.2540   -0.0380    0.0000 C   0  0
   20.2540    1.0040    0.0000 C   0  0
   21.1190   -0.5420    0.0000 C   0  0
  1 19  1  0
  1 21  1  0
  2 21  1  0
  2 24  1  0
  3 24  2  0
  4 21  2  0
  4 22  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 22 23  2  0
 22 26  1  0
 23 24  1  0
 23 25  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
 27 29  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06586

> <Synonyms>
Cetilistat

> <Origin>
Drug

> <PreferredName>
Cetilistat

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC1=Nc2ccc(C)cc2C(=O)O1

> <MMDid>
38811

> <Molecular_Formula>
C25H39NO3

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.292994

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    2.8660    1.0100    0.0000 O   0  0
    8.9270   -1.5550    0.0000 O   0  0
    7.1950   -1.5350    0.0000 N   0  0
    6.3580    0.9750    0.0000 C   0  0
    6.3460   -0.0250    0.0000 C   0  0
    5.4640    1.5100    0.0000 C   0  0
    5.4640    2.5100    0.0000 C   0  0
    7.2070   -0.5350    0.0000 C   0  0
    7.2640    1.4890    0.0000 C   0  0
    4.5980    1.0100    0.0000 C   0  0
    6.3580    3.0440    0.0000 C   0  0
    4.5980    3.0100    0.0000 C   0  0
    7.2640    2.5310    0.0000 C   0  0
    3.7320    1.5100    0.0000 C   0  0
    3.7320    2.5100    0.0000 C   0  0
    8.0550   -2.0450    0.0000 C   0  0
    8.0440   -3.0440    0.0000 C   0  0
    2.0000    1.5100    0.0000 C   0  0
  1 14  1  0
  1 18  1  0
  2 16  2  0
  3  8  1  0
  3 16  1  0
  4  5  1  0
  4  6  1  0
  4  9  2  0
  5  8  1  0
  6  7  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
  9 13  1  0
 10 14  1  0
 11 13  2  0
 12 15  1  0
 14 15  2  0
 16 17  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06594

> <Synonyms>
Agomelatine

> <Origin>
Drug

> <PreferredName>
Agomelatine

> <Canonical_Smiles>
COc1ccc2cccc(CCNC(=O)C)c2c1

> <MMDid>
38812

> <Molecular_Formula>
C15H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.125929

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    8.0620    0.8690    0.0000 O   0  0
    4.5980    2.8690    0.0000 O   0  0
    9.5170   -3.6310    0.0000 O   0  0
   11.1170    3.4760    0.0000 O   0  0
    7.1960   -0.6310    0.0000 N   0  0
    3.7320    1.3690    0.0000 N   0  0
    9.8740   -0.3260    0.0000 N   0  0
   10.4580   -1.1310    0.0000 N   0  0
   11.1640   -3.0930    0.0000 N   0  0
    8.0620   -2.1310    0.0000 C   0  0
    7.1960   -1.6310    0.0000 C   0  0
    8.9280   -1.6310    0.0000 C   0  0
    8.9280   -0.6310    0.0000 C   0  0
    2.8660    0.8690    0.0000 C   0  0
    2.0000    1.3690    0.0000 C   0  0
    2.0000    2.3690    0.0000 C   0  0
    2.8660    2.8690    0.0000 C   0  0
    8.0620   -0.1310    0.0000 C   0  0
    6.3300   -0.1310    0.0000 C   0  0
    4.5980    0.8690    0.0000 C   0  0
    3.7320    2.3690    0.0000 C   0  0
    9.8740   -1.9360    0.0000 C   0  0
    6.3300    0.8690    0.0000 C   0  0
    5.4640   -0.6310    0.0000 C   0  0
    5.4640    1.3690    0.0000 C   0  0
    4.5980   -0.1310    0.0000 C   0  0
   10.1850    0.6240    0.0000 C   0  0
   10.1850   -2.8860    0.0000 C   0  0
    9.5170    1.3680    0.0000 C   0  0
   11.1640    0.8300    0.0000 C   0  0
    9.8280    2.3190    0.0000 C   0  0
   11.4740    1.7810    0.0000 C   0  0
   10.8060    2.5250    0.0000 C   0  0
   12.0960    3.6820    0.0000 C   0  0
  1 18  2  0
  2 21  2  0
  3 28  2  0
  4 33  1  0
  4 34  1  0
  5 11  1  0
  5 18  1  0
  5 19  1  0
  6 14  1  0
  6 20  1  0
  6 21  1  0
  7  8  1  0
  7 13  1  0
  7 27  1  0
  8 22  2  0
  9 28  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 22  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 22 28  1  0
 23 25  1  0
 24 26  2  0
 27 29  2  0
 27 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06605

> <Synonyms>
Apixaban

> <Origin>
Drug

> <PreferredName>
Apixaban

> <Canonical_Smiles>
COc1ccc(cc1)n2nc(C(=O)N)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O

> <MMDid>
38813

> <Molecular_Formula>
C25H25N5O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.190655

$$$$

  SciTegic01210911002D

 23 23  0  0  1  0            999 V2000
    7.6750    0.1030    0.0000 O   0  0
    6.5960   -2.8800    0.0000 O   0  0
    7.9970   -1.8620    0.0000 O   0  0
    5.9150    3.3820    0.0000 O   0  0
    5.0490    1.8820    0.0000 N   0  0
    4.1550    0.1030    0.0000 N   0  0
    2.4610   -0.2570    0.0000 N   0  0
    3.6200   -1.5450    0.0000 N   0  0
    5.9150    0.3820    0.0000 C   0  0  2  0  0  0
    6.7240   -0.2060    0.0000 C   0  0  1  0  0  0
    5.1060   -0.2060    0.0000 C   0  0  1  0  0  0
    5.9150    1.3820    0.0000 C   0  0
    6.4150   -1.1570    0.0000 C   0  0  2  0  0  0
    5.4150   -1.1570    0.0000 C   0  0
    6.7810    1.8820    0.0000 C   0  0
    6.7810    2.8820    0.0000 C   0  0
    7.6470    1.3820    0.0000 C   0  0
    7.0030   -1.9660    0.0000 C   0  0
    7.6470    3.3820    0.0000 C   0  0
    8.5130    1.8820    0.0000 C   0  0
    5.0490    2.8820    0.0000 C   0  0
    3.4120   -0.5660    0.0000 C   0  0
    4.1830    3.3820    0.0000 C   0  0
 10  1  1  6
  2 18  1  0
  3 18  2  0
  4 21  2  0
  5 12  1  0
  5 21  1  0
 11  6  1  1
  6 22  2  0
  7 22  1  0
  8 22  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  6
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 14  1  0
 13 18  1  1
 15 16  1  0
 15 17  1  0
 16 19  1  0
 17 20  1  0
 21 23  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06614

> <Synonyms>
Peramivir

> <Origin>
Drug

> <PreferredName>
Peramivir

> <Canonical_Smiles>
CCC(CC)C(NC(=O)C)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(=O)O

> <MMDid>
38814

> <Molecular_Formula>
C15H28N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.211056

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
   11.5260   -3.2500    0.0000 F   0  0
    2.8660    1.7500    0.0000 O   0  0
    4.5980    1.7500    0.0000 O   0  0
    7.1960   -1.7500    0.0000 N   0  0
    5.4640   -1.7500    0.0000 N   0  0
    3.7320    0.2500    0.0000 N   0  0
    3.7320   -1.7500    0.0000 N   0  0
    8.0620   -1.2500    0.0000 C   0  0
    8.9280   -1.7500    0.0000 C   0  0
    6.3300   -1.2500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
    4.5980   -1.2500    0.0000 C   0  0
    9.7940   -1.2500    0.0000 C   0  0
    8.9280   -2.7500    0.0000 C   0  0
    5.4640    0.2500    0.0000 C   0  0
   10.6600   -1.7500    0.0000 C   0  0
    9.7940   -3.2500    0.0000 C   0  0
   10.6600   -2.7500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    2.8660    2.7500    0.0000 C   0  0
    2.0000    3.2500    0.0000 C   0  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 20  2  0
  4  8  1  0
  4 10  1  0
  5 10  2  0
  5 13  1  0
  6 11  1  0
  6 20  1  0
  7 13  1  0
  8  9  1  0
  9 14  2  0
  9 15  1  0
 10 12  1  0
 11 13  2  0
 11 16  1  0
 12 16  2  0
 14 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  1  0
 21 22  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06623

> <Synonyms>
Flupirtine

> <Origin>
Drug

> <PreferredName>
Flupirtine

> <Canonical_Smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N

> <MMDid>
38815

> <Molecular_Formula>
C15H17FN4O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.1335542

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    5.4640    0.4400    0.0000 O   0  0
    6.3300    1.9400    0.0000 O   0  0
    2.0000    0.4400    0.0000 O   0  0
    2.8660   -7.0600    0.0000 O   0  5
    3.7320    0.4400    0.0000 N   0  0
    7.1960    6.4400    0.0000 N   0  0
    5.4640    6.4400    0.0000 N   0  0
    2.8660   -6.0600    0.0000 N   0  3
    4.5980    1.9400    0.0000 C   0  0  1  0  0  0
    3.7320    1.4400    0.0000 C   0  0  1  0  0  0
    4.5980    2.9400    0.0000 C   0  0
    2.8660    1.9400    0.0000 C   0  0
    5.4640    3.4400    0.0000 C   0  0
    5.4640    1.4400    0.0000 C   0  0
    5.4640    4.4400    0.0000 C   0  0
    2.8660   -0.0600    0.0000 C   0  0
    6.3300    2.9400    0.0000 C   0  0
    6.3300    4.9400    0.0000 C   0  0
    2.8660   -1.0600    0.0000 C   0  0
    7.1960    3.4400    0.0000 C   0  0
    7.1960    4.4400    0.0000 C   0  0
    2.0000   -1.5600    0.0000 C   0  0
    3.7320   -1.5600    0.0000 C   0  0
    2.8660   -3.0600    0.0000 C   0  0
    6.3300    5.9400    0.0000 C   0  0
    6.3300   -0.0600    0.0000 C   0  0
    2.0000   -2.5600    0.0000 C   0  0
    3.7320   -2.5600    0.0000 C   0  0
    2.8660   -4.0600    0.0000 C   0  0
    3.7320   -4.5600    0.0000 C   0  0
    2.0000   -4.5600    0.0000 C   0  0
    3.7320   -5.5600    0.0000 C   0  0
    2.0000   -5.5600    0.0000 C   0  0
  1 14  1  0
  1 26  1  0
  2 14  2  0
  3 16  2  0
  4  8  1  0
  5 10  1  0
  5 16  1  0
  6 25  1  0
  7 25  2  0
  8 32  2  0
  8 33  1  0
  9 10  1  0
  9 11  1  1
  9 14  1  0
 10 12  1  6
 11 13  1  0
 13 15  2  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 18 25  1  0
 19 22  1  0
 19 23  2  0
 20 21  1  0
 22 27  2  0
 23 28  1  0
 24 27  1  0
 24 28  2  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
M  CHG  2   4  -1   8   1
M  END
> <Source>
DrugBank

> <Source_Id>
DB06635

> <Synonyms>
Otamixaban

> <Origin>
Drug

> <PreferredName>
Otamixaban

> <Canonical_Smiles>
COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3

> <MMDid>
38816

> <Molecular_Formula>
C25H26N4O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.195406

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    8.9450   -1.7850    0.0000 Cl  0  0
    5.4640    1.2500    0.0000 O   0  0
    7.1960   -1.7500    0.0000 O   0  0
    5.4640   -1.7500    0.0000 O   0  0
    7.1960    1.2500    0.0000 N   0  0
    4.5980   -0.2500    0.0000 N   0  0
    8.0620    0.7500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
    8.0620   -0.2500    0.0000 C   0  0
    6.3300    0.7500    0.0000 C   0  0
    7.1960   -0.7500    0.0000 C   0  0
    5.4640   -0.7500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    8.9560    1.2850    0.0000 C   0  0
    3.7320   -0.7500    0.0000 C   0  0
    8.9560   -0.7850    0.0000 C   0  0
    7.1960    2.2500    0.0000 C   0  0
    9.8620    0.7710    0.0000 C   0  0
    9.8620   -0.2710    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    3.7320   -1.7500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    2.8660   -2.2500    0.0000 C   0  0
    2.0000   -0.7500    0.0000 C   0  0
    2.0000   -1.7500    0.0000 C   0  0
  1 16  1  0
  2 10  1  0
  3 11  2  0
  4 12  2  0
  5  7  1  0
  5 10  1  0
  5 17  1  0
  6 12  1  0
  6 13  1  0
  6 15  1  0
  7  9  2  0
  7 14  1  0
  8 10  2  0
  8 11  1  0
  8 12  1  0
  9 11  1  0
  9 16  1  0
 13 20  1  0
 14 18  2  0
 15 21  2  0
 15 22  1  0
 16 19  2  0
 18 19  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
DrugBank

> <Source_Id>
DB06685

> <Synonyms>
Laquinimod

> <Origin>
Drug

> <PreferredName>
Laquinimod

> <Canonical_Smiles>
CCN(C(=O)C1=C(O)N(C)c2cccc(Cl)c2C1=O)c3ccccc3

> <MMDid>
38817

> <Molecular_Formula>
C19H17ClN2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.09277071

$$$$

  SciTegic01210911002D

 62 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 19  1  0
  4 20  1  0
 11 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  2  0
 23  5  1  1
 24  6  1  1
 13 25  1  0
 19 25  2  0
 13 26  2  0
 20 26  1  0
 14 27  1  0
 21 27  2  0
 15 28  1  0
 22 28  1  0
 14 29  2  0
 23 29  1  0
 16 30  2  0
 24 30  1  0
 15 31  2  0
 16 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 41  1  1  1
 17 41  1  0
 23 41  1  0
 32 41  1  0
 42  2  1  1
 18 42  1  0
 24 42  1  0
 31 42  1  0
 25 43  1  0
 27 43  1  0
 26 44  1  0
 28 44  2  0
 29 45  1  0
 32 45  2  0
 30 46  1  0
 31 46  1  0
 33 47  1  0
 33 48  2  0
 34 49  1  0
 34 50  2  0
 35 51  1  0
 35 52  2  0
 36 53  1  0
 36 54  2  0
 37 55  1  0
 37 56  2  0
 38 57  1  0
 38 58  2  0
 39 59  1  0
 39 60  2  0
 40 61  1  0
 40 62  2  0
M  CHG  2  43  -1  46  -1
M  END
> <Source_Id>
444

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Siroheme"

> <Canonical_Smiles>
C[C@]1(CC(=O)O)[C@@H](CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)[C@H](CCC(=O)O)[C@]5(C)CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O

> <MMDid>
38818

> <Molecular_Formula>
C42H44N4O16

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
860.274138

$$$$

  SciTegic01210911002D

 59 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 19 21  1  0
 20 22  1  0
  2 28  1  0
  3 28  1  0
 13 28  2  0
  4 29  1  0
 14 29  1  0
 15 29  2  0
  5 30  1  0
 16 30  1  0
 17 30  2  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 31 34  2  0
 19 35  1  0
 32 35  2  0
 20 36  1  0
 27 37  1  0
 36 37  1  0
 23 38  2  0
 32 38  1  0
 25 39  2  0
 31 39  1  0
 24 40  2  0
 33 40  1  0
 23 41  1  0
 34 41  1  0
 26 42  2  0
 35 42  1  0
 26 43  1  0
 36 43  2  0
 24 44  1  0
 37 44  2  0
 25 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 33 49  2  0
 45 49  1  0
 46 49  1  0
 39 50  1  0
 41 50  2  0
 38 51  1  0
 42 51  1  0
 40 52  1  0
 45 52  2  0
 43 53  1  0
 44 53  1  0
 27 54  2  0
 46 55  1  0
 47 56  1  0
 47 57  2  0
 48 58  1  0
 48 59  2  0
M  CHG  2  51  -1  53  -1
M  END
> <Source_Id>
530

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Heme A"

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)C1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C)c5C=C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
38819

> <Molecular_Formula>
C49H56N4O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
796.418888

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  1  0
 33 40  2  0
 34 41  1  0
 34 42  2  0
M  CHG  2  35  -1  36  -1
M  END
> <Source_Id>
537

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Protoheme"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)O

> <MMDid>
38820

> <Molecular_Formula>
C34H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
560.241258

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
   20.8893  -15.3533    0.0000 C   0  0
   20.8893  -13.9651    0.0000 C   0  0
   22.0967  -16.2165    0.0000 S   0  3
   19.6878  -16.0533    0.0000 C   0  0
   22.0967  -13.2535    0.0000 N   0  0
   19.6878  -13.2769    0.0000 C   0  0
   23.3157  -15.3591    0.0000 C   0  0
   18.4978  -15.3533    0.0000 C   0  0
   23.3098  -13.9594    0.0000 C   0  0
   18.4978  -13.9651    0.0000 C   0  0
   24.5405  -16.0533    0.0000 C   0  0
   17.3021  -16.0357    0.0000 N   0  0
   24.5172  -13.2361    0.0000 C   0  0
   25.7655  -15.3474    0.0000 C   0  0
   16.1181  -15.3358    0.0000 C   0  0
   17.2964  -17.4122    0.0000 C   0  0
   25.7479  -13.9301    0.0000 C   0  0
   26.9612  -16.0299    0.0000 N   0  0
   26.9670  -17.4006    0.0000 C   0  0
   28.1452  -15.3242    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  7  9  2  0
  8 10  1  0
 14 17  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
719

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylene blue"

> <Canonical_Smiles>
CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

> <MMDid>
38821

> <Molecular_Formula>
C16H18N3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
284.122692

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   35.5611  -19.8919    0.0000 C   0  0
   36.8495  -19.3090    0.0000 C   0  0
   34.4770  -19.0409    0.0000 N   0  0
   35.0890  -21.2035    0.0000 C   0  0
   38.0736  -19.9442    0.0000 C   0  0
   36.8028  -17.9098    0.0000 O   0  0
   33.3227  -19.8335    0.0000 C   0  0
   34.5353  -17.5721    0.0000 C   0  0
   33.7133  -21.1917    0.0000 C   0  0
   39.2630  -19.2680    0.0000 C   0  0
   38.0561  -21.3376    0.0000 C   0  0
   31.9937  -19.2622    0.0000 C   0  0
   40.4462  -19.9676    0.0000 C   0  0
   39.2453  -22.0313    0.0000 C   0  0
   30.9094  -19.9386    0.0000 C   0  0
   40.4462  -21.3550    0.0000 C   0  0
   29.4928  -19.3090    0.0000 O   0  5
   30.9094  -21.3609    0.0000 O   0  0
   41.6412  -22.0839    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  7 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
  7  9  2  0
 14 16  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
1926

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tolmetin sodium"

> <Canonical_Smiles>
Cc1ccc(cc1)C(=O)c2ccc(CC(=O)[O-])n2C

> <MMDid>
38822

> <Molecular_Formula>
C15H14NO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
256.09682

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
   -2.7034    1.0000    0.0000 C   0  0
   -2.7069    0.1759    0.0000 C   0  0
   -3.4172    1.4138    0.0000 O   0  0
   -1.9897    1.4138    0.0000 C   0  0
   -1.9931   -0.2379    0.0000 C   0  0
   -4.1310    1.0000    0.0000 C   0  0
   -1.2759    1.0000    0.0000 C   0  0
   -1.2759    0.1759    0.0000 C   0  0
   -1.9931   -1.0621    0.0000 C   0  0
   -4.1310    0.1759    0.0000 C   0  0
   -4.8448    1.4138    0.0000 C   0  0
   -1.2793   -1.4759    0.0000 C   0  0
   -2.7069   -1.4724    0.0000 C   0  0
   -4.8448   -0.2379    0.0000 C   0  0
   -5.5586    1.0000    0.0000 C   0  0
   -0.5655   -1.0621    0.0000 O   0  0
   -1.2793   -2.3000    0.0000 O   0  5
   -5.5586    0.1759    0.0000 C   0  0
    2.7276    1.0517    0.0000 C   0  0
    2.7310    0.2276    0.0000 C   0  0
    3.4414    1.4655    0.0000 O   0  0
    2.0138    1.4655    0.0000 C   0  0
    2.0172   -0.1862    0.0000 C   0  0
    4.1552    1.0517    0.0000 C   0  0
    1.3000    1.0517    0.0000 C   0  0
    1.3000    0.2276    0.0000 C   0  0
    2.0172   -1.0103    0.0000 C   0  0
    4.1552    0.2276    0.0000 C   0  0
    4.8690    1.4655    0.0000 C   0  0
    1.3035   -1.4241    0.0000 C   0  0
    2.7310   -1.4207    0.0000 C   0  0
    4.8690   -0.1862    0.0000 C   0  0
    5.5828    1.0517    0.0000 C   0  0
    0.5897   -1.0103    0.0000 O   0  0
    1.3035   -2.2483    0.0000 O   0  5
    5.5828    0.2276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 27 30  1  0
 27 31  1  0
 28 32  2  0
 29 33  1  0
 30 34  2  0
 30 35  1  0
 32 36  1  0
  7  8  1  0
 15 18  2  0
 25 26  1  0
 33 36  2  0
M  CHG  2  17  -1  35  -1
M  END
> <Source_Id>
2034

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenprofen calcium"

> <Canonical_Smiles>
CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c3cccc(Oc4ccccc4)c3

> <MMDid>
38823

> <Molecular_Formula>
C30H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
482.171842

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   25.4540  -19.3608    0.0000 C   0  0
   24.2422  -18.6640    0.0000 N   0  0
   26.6659  -18.6640    0.0000 C   0  0
   25.4481  -20.7600    0.0000 C   0  0
   23.0303  -19.3608    0.0000 C   0  0
   27.8778  -19.3608    0.0000 C   0  0
   26.6600  -17.2589    0.0000 Cl  0  0
   26.6600  -21.4625    0.0000 C   0  0
   24.2362  -21.4566    0.0000 Cl  0  0
   21.8184  -18.6582    0.0000 C   0  0
   23.0303  -20.7600    0.0000 C   0  0
   27.8778  -20.7657    0.0000 C   0  0
   29.0897  -18.6640    0.0000 C   0  0
   20.6065  -19.3608    0.0000 C   0  0
   21.8243  -17.2589    0.0000 C   0  0
   21.8184  -21.4625    0.0000 C   0  0
   20.6065  -20.7600    0.0000 C   0  0
   20.6124  -16.5564    0.0000 O   0  0
   23.0362  -16.5623    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
  8 12  2  0
 16 17  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
2262

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meclofenamate sodium"

> <Canonical_Smiles>
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl

> <MMDid>
38824

> <Molecular_Formula>
C14H10Cl2NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
294.00831042

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   -0.5448   -0.6138    0.0000 C   0  0
    0.1690   -1.0241    0.0000 N   0  0
   -1.2586   -1.0241    0.0000 C   0  0
   -0.5448    0.2103    0.0000 C   0  0
    0.8828   -0.6103    0.0000 C   0  0
   -1.9759   -0.6138    0.0000 C   0  0
   -1.2586    0.6241    0.0000 C   0  0
    1.5931   -1.0241    0.0000 C   0  0
    0.8759    0.2103    0.0000 C   0  0
   -1.9759    0.2103    0.0000 C   0  0
   -2.6897   -1.0276    0.0000 Cl  0  0
   -1.2586    1.4483    0.0000 Cl  0  0
    2.3069   -0.6103    0.0000 C   0  0
    1.5931    0.6241    0.0000 C   0  0
   -2.6897    0.6241    0.0000 O   0  0
    2.3069    0.2138    0.0000 C   0  0
    3.0207    0.6276    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 13 16  2  0
 16 17  1  0
  7 10  1  0
 14 16  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
2690

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"2,6-Dichlorophenolindophenol sodium salt"

> <Canonical_Smiles>
[O-]c1ccc(cc1)N=C2C=C(Cl)C(=O)C(=C2)Cl

> <MMDid>
38825

> <Molecular_Formula>
C12H6Cl2NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
265.97701042

$$$$

  SciTegic01210911002D

 90 97  0  0  1  0            999 V2000
   28.7040  -19.9936    0.0000 C   0  0
   28.7040  -17.6022    0.0000 C   0  0  1  0  0  0
   28.1160  -21.1537    0.0000 C   0  0  1  0  0  0
   29.9832  -20.1844    0.0000 N   0  5
   28.1160  -16.4183    0.0000 C   0  0  2  0  0  0
   29.9991  -17.3955    0.0000 N   0  0
   27.4328  -17.9358    0.0000 C   0  0
   29.0535  -22.0754    0.0000 C   0  0  2  0  0  0
   26.6858  -21.1457    0.0000 C   0  0
   30.2056  -21.4636    0.0000 C   0  0
   29.0535  -15.5047    0.0000 C   0  0  1  0  0  0
   26.8130  -16.3946    0.0000 C   0  0
   27.7743  -15.1550    0.0000 C   0  0
   30.2215  -16.1165    0.0000 C   0  0
   29.0457  -23.3784    0.0000 C   0  0
   30.2929  -22.4012    0.0000 C   0  0
   26.2250  -22.3694    0.0000 C   0  0
   31.3975  -21.9323    0.0000 C   0  0
   29.0694  -14.2015    0.0000 C   0  0
   26.1614  -15.2900    0.0000 C   0  0
   31.3975  -15.6635    0.0000 C   0  0
   27.8936  -24.0459    0.0000 C   0  0
   24.9460  -22.5758    0.0000 N   0  0
   27.0434  -23.3703    0.0000 O   0  0
   32.5733  -21.4238    0.0000 C   0  0
   31.4594  -24.4253    0.0000 C   0  0
   27.9492  -13.5342    0.0000 C   0  0
   24.8743  -15.2743    0.0000 N   0  0
   26.8367  -14.1538    0.0000 O   0  0
   32.5655  -16.1483    0.0000 C   0  0
   31.4594  -14.3446    0.0000 C   0  0
   27.8856  -25.3408    0.0000 C   0  0
   33.7095  -22.0436    0.0000 C   0  0  2  0  0  0
   32.8037  -20.1604    0.0000 N   0  0
   27.9029  -12.2631    0.0000 C   0  0
   33.7016  -15.5126    0.0000 C   0  0  2  0  0  0
   32.8274  -17.4432    0.0000 N   0  0
   26.7653  -25.9924    0.0000 N   0  0
   29.0139  -26.0161    0.0000 O   0  0
   34.6707  -21.1537    0.0000 C   0  0
   33.8445  -23.3625    0.0000 C   0  0
   34.1148  -19.9936    0.0000 C   0  0
   26.8448  -11.5877    0.0000 N   0  0
   29.1012  -11.6193    0.0000 O   0  0
   34.6629  -16.3628    0.0000 C   0  0  1  0  0  0
   33.6936  -14.1778    0.0000 C   0  0
   32.6402  -15.1709    0.0000 C   0  0
   34.1466  -17.5545    0.0000 C   0  0
   26.7653  -27.3350    0.0000 C   0  0
   35.9263  -20.8120    0.0000 C   0  0
   35.1555  -22.3931    0.0000 C   0  0
   35.0364  -23.8869    0.0000 C   0  0
   34.6233  -18.7701    0.0000 C   0  0
   35.9659  -16.3469    0.0000 C   0  0
   34.8219  -13.5024    0.0000 C   0  0
   25.5814  -28.0184    0.0000 C   0  0  1  0  0  0
   35.1555  -25.1820    0.0000 C   0  0
   36.6253  -15.2186    0.0000 C   0  0
   34.8060  -12.2313    0.0000 N   0  0
   35.9500  -14.1778    0.0000 O   0  0
   25.5814  -29.3850    0.0000 O   0  0
   24.4056  -27.3431    0.0000 C   0  0
   34.0908  -25.9366    0.0000 N   0  0
   36.3631  -25.7380    0.0000 O   0  0
   37.9205  -15.2107    0.0000 C   0  0
   24.3817  -30.0762    0.0000 P   0  0
   38.5718  -14.0824    0.0000 N   0  0
   38.5958  -16.3469    0.0000 O   0  0
   25.8199  -30.7119    0.0000 O   0  0
   23.4123  -31.0456    0.0000 O   0  0
   23.1819  -29.3850    0.0000 O   0  5
   26.5745  -31.7605    0.0000 C   0  0  2  0  0  0
   26.1614  -32.9762    0.0000 C   0  0  2  0  0  0
   27.8618  -31.7686    0.0000 C   0  0  2  0  0  0
   27.1307  -33.6356    0.0000 O   0  0
   24.7393  -33.4451    0.0000 C   0  0
   28.2510  -32.9921    0.0000 C   0  0  2  0  0  0
   28.6245  -30.7435    0.0000 O   0  0
   24.4453  -34.9227    0.0000 O   0  0
   32.8037  -31.2126    0.0000 N   0  0
   34.0194  -30.8232    0.0000 C   0  0
   32.0410  -30.1875    0.0000 C   0  0
   34.0194  -29.5361    0.0000 C   0  0
   35.1316  -31.4508    0.0000 C   0  0
   32.8037  -29.1389    0.0000 N   0  0
   35.1316  -28.8926    0.0000 C   0  0
   36.2440  -30.8232    0.0000 C   0  0
   36.2440  -29.5361    0.0000 C   0  0
   37.3564  -31.4508    0.0000 C   0  0
   37.3564  -28.8926    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  5 13  1  6
  6 14  2  0
  8 15  1  6
  8 16  1  1
  9 17  1  0
 10 18  2  0
 11 19  1  6
 12 20  1  0
 14 21  1  0
 15 22  1  0
 17 23  1  0
 17 24  2  0
 18 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
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 21 30  2  0
 21 31  1  0
 22 32  1  0
 25 33  1  0
 25 34  2  0
 27 35  1  0
 30 36  1  0
 30 37  1  0
 32 38  1  0
 32 39  2  0
 33 40  1  0
 33 41  1  6
 34 42  1  0
 35 43  1  0
 35 44  2  0
 36 45  1  0
 36 46  1  1
 36 47  1  6
 37 48  2  0
 38 49  1  0
 40 50  1  0
 40 51  1  0
 41 52  1  0
 42 53  2  0
 45 54  1  6
 46 55  1  0
 49 56  1  0
 52 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  2  0
 56 61  1  0
 56 62  1  1
 57 63  1  0
 57 64  2  0
 58 65  1  0
 61 66  1  0
 65 67  1  0
 65 68  2  0
 66 69  1  0
 66 70  2  0
 66 71  1  0
 72 69  1  1
 72 73  1  0
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 77  1  0
 74 78  1  1
 76 79  1  0
 77 80  1  1
 80 81  1  0
 80 82  1  0
 81 83  2  0
 81 84  1  0
 82 85  2  0
 83 86  1  0
 84 87  2  0
 86 88  2  0
 87 89  1  0
 88 90  1  0
  8 10  1  0
 11 14  1  0
 40 42  1  0
 45 48  1  0
 48 53  1  0
 75 77  1  0
 83 85  1  0
 87 88  1  0
M  CHG  2   4  -1  71  -1
M  END
> <Source_Id>
4019

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylcobalamin"

> <Canonical_Smiles>
C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)([O-])O[C@
H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
38826

> <Molecular_Formula>
C62H88N13O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1269.630036

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
   24.3155  -18.7955    0.0000 C   0  0  1  0  0  0
   23.2909  -18.2481    0.0000 N   0  3
   25.7993  -18.7955    0.0000 C   0  0
   23.1674  -19.8201    0.0000 C   0  0
   24.1801  -19.8201    0.0000 C   0  0  1  0  0  0
   26.8121  -19.9260    0.0000 C   0  0  1  0  0  0
   23.1674  -21.1509    0.0000 C   0  0
   25.3990  -19.5198    0.0000 C   0  0
   27.4363  -21.0742    0.0000 O   0  0
   28.7492  -21.1029    0.0000 C   0  0
   29.4206  -19.9841    0.0000 C   0  0
   29.3735  -22.2510    0.0000 O   0  0
   30.7278  -19.9494    0.0000 C   0  0
   28.7964  -18.8417    0.0000 C   0  0
   31.4108  -18.8307    0.0000 C   0  0
   29.4794  -17.7230    0.0000 C   0  0
   32.7180  -18.8592    0.0000 C   0  0
   28.8495  -16.5747    0.0000 C   0  0
   22.2569  -17.2385    0.0000 C   0  0
   22.1630  -19.1164    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  6
  6  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  5  7  1  0
  6  8  1  0
  2 19  1  0
  2 20  1  0
M  CHG  1   2   1
M  END
> <Source_Id>
4334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Anisotropine methylbromide"

> <Canonical_Smiles>
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C

> <MMDid>
38827

> <Molecular_Formula>
C17H32NO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
282.243853

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
   27.8011  -14.6050    0.0000 C   0  0  2  0  0  0
   27.7894  -15.9888    0.0000 C   0  0  2  0  0  0
   29.0038  -13.9160    0.0000 C   0  0  1  0  0  0
   26.5925  -13.9044    0.0000 C   0  0
   26.5925  -16.6895    0.0000 C   0  0
   28.9863  -16.6895    0.0000 C   0  0
   27.7894  -17.3842    0.0000 O   0  0
   30.2007  -14.6167    0.0000 C   0  0
   29.0097  -12.5149    0.0000 N   0  0
   25.3840  -14.6050    0.0000 C   0  0  1  0  0  0
   25.3840  -16.0005    0.0000 C   0  0
   26.5984  -18.0964    0.0000 O   0  0
   30.1949  -16.0063    0.0000 C   0  0
   28.9806  -18.0905    0.0000 O   0  0
   31.4151  -13.9220    0.0000 O   0  0
   30.2300  -11.8202    0.0000 C   0  0
   27.8011  -11.8085    0.0000 C   0  0
   24.1697  -13.9044    0.0000 C   0  0  1  0  0  0
   24.1814  -16.7069    0.0000 C   0  0
   31.3975  -16.7069    0.0000 C   0  0
   22.9611  -14.6167    0.0000 C   0  0
   24.1697  -12.5032    0.0000 O   0  0
   22.9669  -16.0122    0.0000 C   0  0
   24.1231  -18.1081    0.0000 O   0  0
   32.6177  -16.0180    0.0000 N   0  0
   31.4617  -18.1138    0.0000 O   0  0
   21.7467  -13.9160    0.0000 C   0  0
   21.7643  -16.7186    0.0000 C   0  0
   20.5323  -14.6284    0.0000 C   0  0
   21.7409  -12.5091    0.0000 Cl  0  0
   20.5440  -16.0296    0.0000 C   0  0
   21.7760  -18.1255    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  0
  2  7  1  6
  3  8  1  0
  3  9  1  6
 10  4  1  1
  5 11  2  0
  5 12  1  0
  6 13  1  0
  6 14  2  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 18 21  1  0
 18 22  1  1
 19 23  1  0
 19 24  2  0
 20 25  1  0
 20 26  2  0
 21 27  1  0
 23 28  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
  8 13  2  0
 10 11  1  0
 21 23  2  0
 29 31  1  0
M  END
> <Source_Id>
4413

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Demeclocycline hydrochloride"

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <MMDid>
38828

> <Molecular_Formula>
C21H21ClN2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.09864571

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
   26.6772  -19.3888    0.0000 C   0  0
   27.7574  -18.5053    0.0000 C   0  0
   25.4597  -18.6719    0.0000 N   0  0
   26.8340  -20.7931    0.0000 N   0  0
   27.2422  -17.2141    0.0000 N   0  0
   29.0486  -18.9818    0.0000 C   0  0
   25.8478  -17.2727    0.0000 C   0  0
   24.2668  -19.3222    0.0000 C   0  0
   28.1693  -21.3235    0.0000 C   0  0
   29.3036  -20.3959    0.0000 N   0  0
   30.1288  -18.0984    0.0000 O   0  0
   23.0108  -18.6942    0.0000 O   0  0
   28.3802  -22.6835    0.0000 N   0  0
   21.8246  -19.3222    0.0000 C   0  0
   20.6384  -18.6244    0.0000 C   0  0
   19.3824  -19.3222    0.0000 O   0  0
   18.1962  -18.6244    0.0000 C   0  0
   17.0100  -19.3222    0.0000 C   0  0  2  0  0  0
   18.1962  -17.2289    0.0000 O   0  0
   15.7540  -18.6244    0.0000 C   0  0
   17.0100  -20.7177    0.0000 N   0  0
   14.5678  -19.3222    0.0000 C   0  0
   15.7540  -17.2289    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  6 10  1  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 18 21  1  1
 20 22  1  0
 20 23  1  0
  5  7  2  0
  9 10  1  0
M  END
> <Source_Id>
4567

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Valacyclovir"

> <Canonical_Smiles>
CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N

> <MMDid>
38829

> <Molecular_Formula>
C13H20N6O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.154604

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
   24.1094  -17.9097    0.0000 N   0  0
   25.2448  -18.7424    0.0000 C   0  0
   22.7875  -18.3466    0.0000 C   0  0  2  0  0  0
   24.5461  -16.5881    0.0000 C   0  0
   26.3744  -17.9214    0.0000 C   0  0
   25.3787  -20.1283    0.0000 N   0  0
   21.6521  -17.5197    0.0000 O   0  0
   22.3450  -19.6799    0.0000 C   0  0  2  0  0  0
   25.9493  -16.5881    0.0000 N   0  0
   27.6496  -18.4979    0.0000 C   0  0
   26.6540  -20.6990    0.0000 C   0  0
   20.5107  -18.3466    0.0000 C   0  0  1  0  0  0
   20.9473  -19.6799    0.0000 C   0  0  1  0  0  0
   23.1719  -20.8096    0.0000 O   0  0
   27.7894  -19.8897    0.0000 N   0  0
   28.7910  -17.6769    0.0000 N   0  0
   19.1773  -17.9097    0.0000 C   0  0
   20.1263  -20.8096    0.0000 O   0  0
   18.1408  -18.8532    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
4573

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vidarabine"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <MMDid>
38830

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   30.0747  -16.2524    0.0000 C   0  0  2  0  0  0
   30.0747  -17.6518    0.0000 C   0  0
   31.4741  -17.6518    0.0000 N   0  0
   31.4741  -16.2524    0.0000 C   0  0  2  0  0  0
   32.8037  -18.0716    0.0000 C   0  0  2  0  0  0
   33.6432  -16.9522    0.0000 C   0  0
   32.8037  -15.8327    0.0000 S   0  0
   34.6228  -17.9317    0.0000 C   0  0
   34.6228  -15.9725    0.0000 C   0  0
   33.2934  -19.4709    0.0000 C   0  0
   34.6927  -19.4709    0.0000 O   0  5
   32.4538  -20.5904    0.0000 O   0  0
   28.8853  -15.5528    0.0000 N   0  0
   27.6959  -16.2524    0.0000 C   0  0
   28.8853  -18.3515    0.0000 O   0  0
   27.6959  -17.6518    0.0000 O   0  0
   26.4365  -15.5528    0.0000 C   0  0  2  0  0  0
   26.4365  -14.1533    0.0000 C   0  0
   27.6959  -13.4537    0.0000 C   0  0
   27.6959  -12.0543    0.0000 C   0  0
   26.4365  -11.3545    0.0000 C   0  0
   25.2469  -12.0543    0.0000 C   0  0
   25.2469  -13.4537    0.0000 C   0  0
   25.2469  -16.2524    0.0000 N   0  0
   24.0575  -15.5528    0.0000 C   0  0
   24.0575  -14.1533    0.0000 O   0  0
   22.8124  -16.2645    0.0000 N   0  0
   21.5974  -15.5630    0.0000 C   0  0
   20.3823  -16.2645    0.0000 C   0  0
   20.3823  -17.6675    0.0000 N   0  0
   21.5974  -18.3690    0.0000 C   0  0
   22.8124  -17.6675    0.0000 C   0  0
   19.1652  -18.3701    0.0000 C   0  0
   17.9849  -17.6886    0.0000 C   0  0
   19.1841  -15.5728    0.0000 O   0  0
   21.5972  -14.1819    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 24 25  1  0
 17 24  1  1
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  1  0
 33 34  1  0
 29 35  2  0
 28 36  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
4696

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperacillin sodium"

> <Canonical_Smiles>
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4)C(=O)C1=O

> <MMDid>
38831

> <Molecular_Formula>
C23H26N5O7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
516.154747

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
   25.3223  -19.3084    0.0000 C   0  0
   25.3223  -20.7244    0.0000 C   0  0
   24.1279  -18.6267    0.0000 C   0  0
   26.7150  -19.3026    0.0000 C   0  0
   25.3107  -17.8983    0.0000 C   0  0
   24.1279  -21.4234    0.0000 N   0  0
   26.5401  -21.4234    0.0000 O   0  0
   22.9043  -19.3084    0.0000 N   0  0
   24.1279  -17.2283    0.0000 O   0  0
   27.4026  -18.0906    0.0000 C   0  0
   27.4141  -20.5145    0.0000 C   0  0
   26.5227  -17.1874    0.0000 C   0  0
   22.9043  -20.7244    0.0000 C   0  0
   28.7951  -18.0906    0.0000 C   0  0
   21.6865  -21.4234    0.0000 O   0  5
   29.4943  -16.8787    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
  8 13  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
4742

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pentobarbital sodium"

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=O)NC(=NC1=O)[O-]

> <MMDid>
38832

> <Molecular_Formula>
C11H17N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
225.123369

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
   -0.1621    0.0483    0.0000 N   0  0
   -0.1621   -0.7552    0.0000 C   0  0
    0.5310    0.4517    0.0000 C   0  0
   -0.8586    0.4552    0.0000 C   0  0
   -0.8621   -1.1552    0.0000 C   0  0
    0.5310   -1.1552    0.0000 C   0  0
    0.5345    1.2552    0.0000 C   0  0
   -0.8586    1.2586    0.0000 C   0  0
   -0.8621   -1.9586    0.0000 C   0  0
    0.5310   -1.9586    0.0000 C   0  0
   -0.1586    1.6621    0.0000 N   0  3
   -0.1621   -2.3621    0.0000 C   0  0
   -0.9793    2.2621    0.0000 C   0  0
    0.5621    2.2586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
  8 11  1  0
 10 12  2  0
M  CHG  1  11   1
M  END
> <Source_Id>
4794

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"DMPP"

> <Canonical_Smiles>
C[N+]1(C)CCN(CC1)c2ccccc2

> <MMDid>
38833

> <Molecular_Formula>
C12H19N2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
191.155372

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
   -1.3448   -0.5897    0.0000 N   0  0
   -2.0448   -0.1828    0.0000 C   0  0
   -0.6655   -0.1207    0.0000 C   0  0
   -1.1310   -1.3690    0.0000 N   0  0
   -2.0448    0.6241    0.0000 C   0  0
   -2.7448   -0.5897    0.0000 C   0  0
   -0.0345   -0.6517    0.0000 C   0  0
   -0.6241    0.7034    0.0000 O   0  0
   -0.3207   -1.4069    0.0000 C   0  0
   -2.7448    1.0276    0.0000 C   0  0
   -3.4448   -0.1828    0.0000 C   0  0
    0.6862   -0.2241    0.0000 N   0  0
    0.1241   -2.0897    0.0000 C   0  0
   -3.4448    0.6241    0.0000 C   0  0
    1.3897   -0.6310    0.0000 N   0  0
   -0.2379   -2.8103    0.0000 O   0  0
    0.8517   -2.0621    0.0000 O   0  5
   -4.1552    1.0276    0.0000 S   0  0
    2.0931   -0.2241    0.0000 C   0  0
   -3.7724    1.8655    0.0000 O   0  0
   -4.5483    0.0172    0.0000 O   0  0
   -5.0103    1.4103    0.0000 O   0  5
    2.0931    0.5793    0.0000 C   0  0
    2.7931   -0.6310    0.0000 C   0  0
    2.7931    0.9862    0.0000 C   0  0
    3.4897   -0.2241    0.0000 C   0  0
    3.4897    0.5793    0.0000 C   0  0
    4.1966    0.9862    0.0000 S   0  0
    3.7310    1.7793    0.0000 O   0  0
    4.6724    0.3103    0.0000 O   0  0
    4.8759    1.4069    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  7  9  1  0
 11 14  2  0
 26 27  1  0
M  CHG  3  17  -1  22  -1  31  -1
M  END
> <Source_Id>
4876

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tartrazine"

> <Canonical_Smiles>
[O-]C(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)[O-])c3ccc(cc3)S(=O)(=O)[O-]

> <MMDid>
38834

> <Molecular_Formula>
C16H9N4O9S2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
464.979451

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
   -1.7379    0.4069    0.0000 N   0  3
   -2.4552    0.8207    0.0000 C   0  0
   -1.7379   -0.4241    0.0000 C   0  0
   -1.0207    0.8207    0.0000 C   0  0
   -3.1759    0.4069    0.0000 C   0  0
   -2.4552    1.6517    0.0000 C   0  0
   -2.4552   -0.8379    0.0000 C   0  0
   -0.3069    0.4034    0.0000 O   0  0
   -3.1759   -0.4241    0.0000 C   0  0
   -1.7345    2.0621    0.0000 N   0  0
    0.4138    0.8207    0.0000 C   0  0
   -3.8931   -0.8379    0.0000 C   0  0
   -1.0172    1.6483    0.0000 O   0  0
    1.1310    0.4034    0.0000 N   0  3
   -4.6138   -0.4241    0.0000 N   0  0
    1.1276   -0.4241    0.0000 C   0  0
    1.8483    0.8207    0.0000 C   0  0
   -5.3310   -0.8379    0.0000 O   0  0
    1.8448   -0.8379    0.0000 C   0  0
    2.5655    0.4034    0.0000 C   0  0
    2.5655   -0.4241    0.0000 C   0  0
    3.2828   -0.8379    0.0000 C   0  0
    4.0034   -0.4241    0.0000 N   0  0
    3.2828   -1.6655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7  9  1  0
 20 21  1  0
M  CHG  2   1   1  14   1
M  END
> <Source_Id>
4894

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"HLo7"

> <Canonical_Smiles>
NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N/O)cc1

> <MMDid>
38835

> <Molecular_Formula>
C15H17N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
331.129153

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
   -0.9310    0.0724    0.0000 Fe  0  6
    0.0448    0.6690    0.0000 C   0  0
   -1.6310    0.5207    0.0000 C   0  0
   -0.2345   -0.3862    0.0000 C   0  0
   -0.9276    0.7621    0.0000 C   0  0
   -1.5931   -0.3517    0.0000 C   0  0
   -0.9310   -0.7345    0.0000 N   0  0
    0.7069    1.0828    0.0000 N   0  0
   -2.3241    0.9759    0.0000 N   0  0
    0.4621   -0.8379    0.0000 N   0  0
   -0.9241    1.4483    0.0000 N   0  0
   -2.2586   -0.7690    0.0000 N   0  0
   -0.9276   -1.6448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  3  0
  3  9  3  0
  4 10  3  0
  5 11  3  0
  6 12  3  0
  7 13  2  0
M  CHG  1   1  -2
M  END
> <Source_Id>
4973

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium nitroprusside dihydrate"

> <Canonical_Smiles>
O=N[Fe-2](C#N)(C#N)(C#N)(C#N)C#N

> <MMDid>
38836

> <Molecular_Formula>
C5FeN6O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
213.9518758

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   34.0858  -22.3178    0.0000 C   0  0
   34.7938  -21.1067    0.0000 C   0  0
   32.5768  -22.0253    0.0000 N   0  0
   34.7821  -23.5348    0.0000 C   0  0
   33.8459  -20.0653    0.0000 N   0  5
   36.1920  -21.1184    0.0000 C   0  0
   32.5705  -20.6271    0.0000 C   0  0
   36.1803  -23.5405    0.0000 C   0  0
   36.8824  -22.3295    0.0000 C   0  0
   31.3595  -19.9308    0.0000 S   0  0
   30.1484  -20.6328    0.0000 C   0  0
   31.3595  -18.5326    0.0000 O   0  0
   28.9374  -19.9308    0.0000 C   0  0
   27.7263  -20.6328    0.0000 C   0  0
   28.9374  -18.5326    0.0000 N   0  0
   26.5095  -19.9308    0.0000 C   0  0
   27.7263  -22.0312    0.0000 C   0  0
   27.7263  -17.8305    0.0000 C   0  0
   26.5095  -18.5326    0.0000 C   0  0
   25.2984  -20.6328    0.0000 O   0  0
   24.0874  -19.9308    0.0000 C   0  0
   22.8705  -20.6271    0.0000 C   0  0
   21.6652  -19.9250    0.0000 C   0  0
   20.4484  -20.6211    0.0000 O   0  0
   19.2373  -19.9191    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  7  1  0
  8  9  2  0
 18 19  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
5066

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rabeprazole sodium"

> <Canonical_Smiles>
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C

> <MMDid>
38837

> <Molecular_Formula>
C18H20N3O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
358.121989

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
   30.0300  -18.4100    0.0000 C   0  0
   31.2200  -17.7100    0.0000 C   0  0
   30.0300  -19.8100    0.0000 C   0  0
   28.8400  -17.7100    0.0000 C   0  0
   31.2200  -16.3100    0.0000 C   0  0
   32.5500  -18.4100    0.0000 C   0  0
   31.2200  -20.5100    0.0000 C   0  0
   28.8400  -20.5100    0.0000 C   0  0
   27.5800  -18.4100    0.0000 C   0  0
   32.4800  -15.6100    0.0000 C   0  0
   32.5500  -19.8100    0.0000 C   0  0
   27.5800  -19.8100    0.0000 C   0  0
   33.8100  -16.1000    0.0000 N   0  0
   32.4800  -14.2800    0.0000 N   0  0
   34.6500  -14.9100    0.0000 C   0  0
   33.8100  -13.7900    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  8 12  2  0
 10 13  1  0
 10 14  2  0
 13 15  1  0
 14 16  1  0
  7 11  2  0
  9 12  1  0
 15 16  1  0
M  END
> <Source_Id>
5087

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naphazoline hydrochloride"

> <Canonical_Smiles>
C(C1=NCCN1)c2cccc3ccccc23

> <MMDid>
38838

> <Molecular_Formula>
C14H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.115698

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   22.8371  -16.5200    0.0000 C   0  0
   21.6206  -15.8206    0.0000 C   0  0
   23.9771  -15.6912    0.0000 O   0  0
   23.2719  -17.8598    0.0000 C   0  0
   20.4042  -16.5200    0.0000 C   0  0
   21.6206  -14.4103    0.0000 C   0  0
   25.1172  -16.5200    0.0000 C   0  0
   24.6822  -17.8598    0.0000 C   0  0
   19.1878  -15.8206    0.0000 C   0  0
   20.4042  -13.7110    0.0000 C   0  0
   26.3334  -15.8206    0.0000 C   0  0
   19.1878  -14.4103    0.0000 C   0  0
   27.5558  -16.5200    0.0000 N   0  0
   17.9656  -13.7110    0.0000 N   0  3
   28.9129  -15.8206    0.0000 N   0  0
   16.7024  -14.5041    0.0000 O   0  0
   17.9714  -12.3007    0.0000 O   0  5
   30.0649  -16.3847    0.0000 C   0  0
   28.9249  -14.4103    0.0000 C   0  0
   31.0051  -15.3389    0.0000 C   0  0
   30.3468  -14.1224    0.0000 N   0  5
   27.8848  -13.7514    0.0000 O   0  0
   32.3099  -15.3450    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  2  0
  7  8  2  0
 10 12  1  0
 20 21  1  0
M  CHG  3  14   1  17  -1  21  -1
M  END
> <Source_Id>
5104

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dantrolene sodium anhydrous"

> <Canonical_Smiles>
[O-][N+](=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)[N-]C3=O)cc2

> <MMDid>
38839

> <Molecular_Formula>
C14H9N4O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.056747

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
   24.8445  -16.7474    0.0000 C   0  0
   26.0458  -16.0477    0.0000 S   0  0
   24.8445  -18.1527    0.0000 C   0  0
   23.6375  -16.0477    0.0000 C   0  0
   27.2586  -16.7474    0.0000 N   0  5
   27.0370  -15.0507    0.0000 O   0  0
   25.0603  -15.0564    0.0000 O   0  0
   23.6375  -18.8466    0.0000 C   0  0
   22.4188  -16.7474    0.0000 C   0  0
   28.4715  -16.0477    0.0000 C   0  0
   22.4188  -18.1527    0.0000 C   0  0
   29.6784  -16.7474    0.0000 C   0  0
   28.4599  -14.6425    0.0000 O   0  0
   21.2000  -18.8407    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  8 11  1  0
 10 12  1  0
 10 13  2  0
 11 14  1  0
  9 11  2  0
M  CHG  1   5  -1
M  END
> <Source_Id>
5155

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfacetamide sodium anhydrous"

> <Canonical_Smiles>
CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1

> <MMDid>
38840

> <Molecular_Formula>
C8H9N2O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
213.03284

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
   20.2426  -16.8240    0.0000 C   0  0
   21.4709  -17.5226    0.0000 C   0  0
   19.0434  -17.5226    0.0000 C   0  0
   20.2426  -15.4211    0.0000 C   0  0
   21.4709  -18.9255    0.0000 C   0  0
   22.6760  -16.8181    0.0000 O   0  0
   19.0434  -18.9255    0.0000 C   0  0
   19.0317  -14.7341    0.0000 O   0  0
   21.4535  -14.7224    0.0000 O   0  5
   20.2426  -19.6358    0.0000 C   0  0
   20.2426  -21.0273    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
  7 10  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
5159

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminosalicylate sodium anhydrous"

> <Canonical_Smiles>
Nc1ccc(C(=O)[O-])c(O)c1

> <MMDid>
38841

> <Molecular_Formula>
C7H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
152.03422

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
   27.7362  -14.5901    0.0000 C   0  0  2  0  0  0
   27.7362  -15.9871    0.0000 N   0  0
   28.9461  -16.6856    0.0000 C   0  0
   30.1561  -15.9871    0.0000 C   0  0
   30.1561  -14.5901    0.0000 C   0  0
   28.9461  -13.8916    0.0000 S   0  0
   26.3391  -14.5901    0.0000 C   0  0  1  0  0  0
   26.3391  -15.9871    0.0000 C   0  0
   25.1293  -13.8916    0.0000 N   0  0
   23.9193  -14.5901    0.0000 C   0  0
   23.9193  -15.9871    0.0000 O   0  0
   25.1293  -16.6856    0.0000 O   0  0
   22.7094  -13.8916    0.0000 C   0  0
   31.3846  -16.6967    0.0000 C   0  0
   28.9461  -18.0826    0.0000 C   0  0
   27.7195  -18.7910    0.0000 O   0  0
   30.1391  -18.7715    0.0000 O   0  5
   21.4800  -14.6018    0.0000 C   0  0
   32.5994  -15.9955    0.0000 O   0  0
   33.8101  -16.6945    0.0000 C   0  0
   35.0208  -15.9955    0.0000 C   0  0
   20.3580  -13.7702    0.0000 S   0  0
   19.2186  -14.5811    0.0000 C   0  0
   19.6377  -15.9854    0.0000 C   0  0
   21.0362  -15.9291    0.0000 C   0  0
   33.8105  -18.1174    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 25  2  0
 20 26  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
5193

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cephalothin sodium"

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)[O-]

> <MMDid>
38842

> <Molecular_Formula>
C16H15N2O6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
395.036606

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
   28.3965  -15.2359    0.0000 C   0  0  2  0  0  0
   28.3965  -16.6345    0.0000 N   0  0
   29.6078  -17.3337    0.0000 C   0  0
   30.8191  -16.6345    0.0000 C   0  0
   30.8191  -15.2359    0.0000 C   0  0
   29.6078  -14.5367    0.0000 S   0  0
   26.9979  -15.2359    0.0000 C   0  0  1  0  0  0
   26.9979  -16.6345    0.0000 C   0  0
   25.7868  -14.5367    0.0000 N   0  0
   24.5755  -15.2359    0.0000 C   0  0
   24.5755  -16.6345    0.0000 O   0  0
   25.7868  -17.3337    0.0000 O   0  0
   23.3643  -14.5367    0.0000 C   0  0
   32.0489  -17.3448    0.0000 C   0  0
   29.6078  -18.7322    0.0000 C   0  0
   28.3798  -19.4414    0.0000 O   0  0
   30.8020  -19.4219    0.0000 O   0  5
   22.1335  -15.2477    0.0000 S   0  0
   33.2650  -16.6429    0.0000 O   0  0
   34.4770  -17.3426    0.0000 C   0  0
   35.6890  -16.6429    0.0000 C   0  0
   34.4774  -18.7671    0.0000 O   0  0
   20.9394  -14.5589    0.0000 C   0  0
   20.9388  -13.1737    0.0000 C   0  0
   19.7247  -12.4733    0.0000 C   0  0
   18.5112  -13.1746    0.0000 N   0  0
   18.5118  -14.5599    0.0000 C   0  0
   19.7258  -15.2602    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
5194

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cephapirin sodium"

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)[O-]

> <MMDid>
38843

> <Molecular_Formula>
C17H16N3O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
422.047505

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   27.2789  -15.2374    0.0000 C   0  0  2  0  0  0
   27.2789  -16.6363    0.0000 N   0  0
   28.4903  -17.3354    0.0000 C   0  0
   29.7016  -16.6363    0.0000 C   0  0
   29.7016  -15.2374    0.0000 C   0  0
   28.4903  -14.5381    0.0000 S   0  0
   25.8801  -15.2374    0.0000 C   0  0  1  0  0  0
   25.8801  -16.6363    0.0000 C   0  0
   24.6689  -14.5381    0.0000 N   0  0
   23.4575  -15.2374    0.0000 C   0  0
   23.4575  -16.6363    0.0000 O   0  0
   24.6689  -17.3354    0.0000 O   0  0
   22.2461  -14.5381    0.0000 C   0  0  1  0  0  0
   30.9315  -17.3466    0.0000 C   0  0
   28.4903  -18.7339    0.0000 C   0  0
   27.2622  -19.4431    0.0000 O   0  0
   29.6846  -19.4236    0.0000 O   0  5
   21.0152  -15.2491    0.0000 C   0  0
   19.8054  -14.5506    0.0000 C   0  0
   18.5955  -15.2491    0.0000 C   0  0
   18.5955  -16.6462    0.0000 C   0  0
   19.8054  -17.3446    0.0000 C   0  0
   21.0152  -16.6462    0.0000 C   0  0
   22.2461  -13.1348    0.0000 O   0  0
   32.1478  -16.6447    0.0000 S   0  0
   33.3588  -17.3441    0.0000 C   0  0
   33.7959  -18.6706    0.0000 N   0  0
   35.1958  -18.6685    0.0000 N   0  0
   35.6262  -17.3368    0.0000 N   0  0
   34.4926  -16.5158    0.0000 N   0  0
   21.0421  -12.4397    0.0000 C   0  0
   19.8361  -13.1361    0.0000 O   0  0
   34.4898  -15.1069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 24 31  1  0
 31 32  2  0
 30 33  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
5195

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefamandole nafate"

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](OC=O)c4ccccc4)C3=O)C(=O)[O-]

> <MMDid>
38844

> <Molecular_Formula>
C19H17N6O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
489.064552

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
   27.9020  -15.3573    0.0000 C   0  0  2  0  0  0
   27.9020  -16.7262    0.0000 N   0  0
   29.0875  -17.4104    0.0000 C   0  0
   30.2730  -16.7262    0.0000 C   0  0
   30.2730  -15.3573    0.0000 C   0  0
   29.0875  -14.6729    0.0000 S   0  0
   26.5331  -15.3573    0.0000 C   0  0  1  0  0  0
   26.5331  -16.7262    0.0000 C   0  0
   25.3478  -14.6729    0.0000 N   0  0
   24.1623  -15.3573    0.0000 C   0  0
   24.1623  -16.7262    0.0000 O   0  0
   25.3478  -17.4104    0.0000 O   0  0
   22.9769  -14.6729    0.0000 C   0  0
   31.4765  -17.4214    0.0000 C   0  0
   29.0875  -18.7791    0.0000 C   0  0
   27.8855  -19.4732    0.0000 O   0  0
   30.2563  -19.4540    0.0000 O   0  5
   21.7723  -15.3688    0.0000 S   0  0
   20.5883  -14.6851    0.0000 C   0  0
   32.6667  -16.7344    0.0000 S   0  0
   33.8519  -17.4189    0.0000 C   0  0
   34.3168  -18.7052    0.0000 N   0  0
   35.6859  -18.6634    0.0000 N   0  0
   36.0696  -17.3487    0.0000 N   0  0
   34.9375  -16.5777    0.0000 N   0  0
   26.5331  -13.1667    0.0000 O   0  0
   27.7160  -12.4837    0.0000 C   0  0
   34.9375  -15.1837    0.0000 C   0  0
   19.3708  -15.3878    0.0000 C   0  0
   18.1624  -16.0854    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
  7 26  1  6
 26 27  1  0
 25 28  1  0
 19 29  1  0
 29 30  3  0
M  CHG  1  17  -1
M  END
> <Source_Id>
5197

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefmetazole sodium"

> <Canonical_Smiles>
CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3C

> <MMDid>
38845

> <Molecular_Formula>
C15H16N7O5S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
470.036957

$$$$

  SciTegic01210911002D

 35 38  0  0  1  0            999 V2000
   25.8856  -14.8911    0.0000 C   0  0  2  0  0  0
   25.8856  -16.2901    0.0000 N   0  0
   27.0972  -16.9895    0.0000 C   0  0
   28.3089  -16.2901    0.0000 C   0  0
   28.3089  -14.8911    0.0000 C   0  0
   27.0972  -14.1916    0.0000 S   0  0
   24.4865  -14.8911    0.0000 C   0  0  1  0  0  0
   24.4865  -16.2901    0.0000 C   0  0
   23.2751  -14.1916    0.0000 N   0  0
   22.0633  -14.8911    0.0000 C   0  0
   22.0633  -16.2901    0.0000 O   0  0
   23.2751  -16.9895    0.0000 O   0  0
   20.8517  -14.1916    0.0000 C   0  0  1  0  0  0
   29.5391  -17.0006    0.0000 C   0  0
   27.0972  -18.3883    0.0000 C   0  0
   25.8688  -19.0978    0.0000 O   0  0
   28.2919  -19.0783    0.0000 O   0  5
   19.6206  -14.9027    0.0000 C   0  0
   18.4104  -14.2040    0.0000 C   0  0
   17.2003  -14.9027    0.0000 C   0  0
   17.2003  -16.2999    0.0000 C   0  0
   18.4104  -16.9987    0.0000 C   0  0
   19.6206  -16.2999    0.0000 C   0  0
   20.8517  -12.7878    0.0000 O   0  0
   30.7556  -16.2985    0.0000 S   0  0
   31.9670  -16.9982    0.0000 C   0  0
   32.3909  -18.2439    0.0000 N   0  0
   33.7905  -18.2743    0.0000 N   0  0
   34.2521  -16.9526    0.0000 N   0  0
   33.1376  -16.1053    0.0000 N   0  0
   33.1363  -14.6948    0.0000 C   0  0
   34.3332  -14.0024    0.0000 S   0  0
   35.5461  -13.3022    0.0000 O   0  5
   33.6284  -12.7824    0.0000 O   0  0
   35.0295  -15.2075    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  CHG  2  17  -1  33  -1
M  END
> <Source_Id>
5198

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefonicid sodium"

> <Canonical_Smiles>
O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3CS(=O)(=O)[O-])c4ccccc4

> <MMDid>
38846

> <Molecular_Formula>
C18H16N6O8S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
540.018079

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
   27.7460  -15.3839    0.0000 C   0  0  2  0  0  0
   27.7460  -16.7490    0.0000 N   0  0
   28.9282  -17.4313    0.0000 C   0  0
   30.1103  -16.7490    0.0000 C   0  0
   30.1103  -15.3839    0.0000 C   0  0
   28.9282  -14.7015    0.0000 S   0  0
   26.3810  -15.3839    0.0000 C   0  0  1  0  0  0
   26.3810  -16.7490    0.0000 C   0  0
   25.1991  -14.7015    0.0000 N   0  0
   24.0170  -15.3839    0.0000 C   0  0
   24.0170  -16.7490    0.0000 O   0  0
   25.1991  -17.4313    0.0000 O   0  0
   22.8349  -14.7015    0.0000 C   0  0
   31.3105  -17.4423    0.0000 C   0  0
   28.9282  -18.7961    0.0000 C   0  0
   27.7296  -19.4882    0.0000 O   0  0
   30.0936  -19.4691    0.0000 O   0  5
   26.3810  -13.1996    0.0000 O   0  0
   27.5605  -12.5184    0.0000 C   0  0
   32.4981  -16.7572    0.0000 O   0  0
   33.6988  -17.4511    0.0000 C   0  0
   34.8804  -16.7695    0.0000 N   0  0
   33.6985  -18.8617    0.0000 O   0  0
   21.6426  -15.3894    0.0000 C   0  0
   20.5184  -14.5554    0.0000 S   0  0
   19.3798  -15.3651    0.0000 C   0  0
   19.7979  -16.6982    0.0000 C   0  0
   21.1950  -16.7125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  6
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 24 28  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
5199

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefoxitin sodium"

> <Canonical_Smiles>
CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)[O-])COC(=O)N

> <MMDid>
38847

> <Molecular_Formula>
C16H16N3O7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
426.04242

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
   32.5419  -18.5667    0.0000 C   0  0  2  0  0  0
   32.5419  -19.9625    0.0000 N   0  0
   33.7511  -20.6604    0.0000 C   0  0
   34.9599  -19.9625    0.0000 C   0  0
   34.9599  -18.5667    0.0000 C   0  0
   33.7511  -17.8687    0.0000 S   0  0
   31.1459  -18.5667    0.0000 C   0  0  1  0  0  0
   31.1459  -19.9625    0.0000 C   0  0
   29.9372  -17.8687    0.0000 N   0  0
   28.7282  -18.5667    0.0000 C   0  0
   28.7282  -19.9625    0.0000 O   0  0
   29.9372  -20.6604    0.0000 O   0  0
   27.5191  -17.8687    0.0000 C   0  0
   36.1872  -20.6716    0.0000 C   0  0
   33.7511  -22.0561    0.0000 C   0  0
   32.5251  -22.7640    0.0000 O   0  0
   34.9429  -22.7445    0.0000 O   0  5
   26.2909  -18.5783    0.0000 C   0  0
   25.1392  -17.7673    0.0000 O   0  0
   24.0074  -18.6123    0.0000 C   0  0
   24.4611  -19.9498    0.0000 C   0  0
   25.8734  -19.9317    0.0000 C   0  0
   27.5190  -16.4515    0.0000 N   0  0
   37.4133  -19.9642    0.0000 O   0  0
   38.5983  -20.6490    0.0000 C   0  0
   39.7915  -19.9604    0.0000 N   0  0
   38.5979  -22.0520    0.0000 O   0  0
   28.7244  -15.7554    0.0000 O   0  0
   28.7244  -14.3555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 22  2  0
 13 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
5201

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefuroxime sodium"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N)\c3occc3

> <MMDid>
38848

> <Molecular_Formula>
C16H15N4O8S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
423.060513

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
   28.1933  -19.4310    0.0000 N   0  0
   28.1933  -18.0246    0.0000 C   0  0
   26.7869  -19.4310    0.0000 C   0  0
   29.4072  -20.1372    0.0000 C   0  0
   26.7869  -18.0246    0.0000 C   0  0
   29.4072  -17.3301    0.0000 C   0  0
   25.7890  -20.4231    0.0000 O   0  0
   30.6152  -19.4310    0.0000 C   0  0
   29.4072  -21.5319    0.0000 C   0  0
   25.5789  -17.3360    0.0000 N   0  0
   30.6152  -18.0246    0.0000 C   0  0
   31.8233  -20.1372    0.0000 Cl  0  0
   28.1933  -22.2205    0.0000 O   0  0
   30.6093  -22.2205    0.0000 O   0  0
   24.3652  -18.0363    0.0000 C   0  0
   23.1512  -17.3418    0.0000 C   0  0  1  0  0  0
   24.3592  -19.4369    0.0000 O   0  0
   21.9432  -18.0421    0.0000 C   0  0
   23.1455  -15.9412    0.0000 N   0  0
   21.9432  -19.4427    0.0000 C   0  0
   20.7295  -17.3418    0.0000 C   0  0
   20.7295  -20.1489    0.0000 C   0  0
   19.5215  -18.0421    0.0000 C   0  0
   19.5215  -19.4427    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  1  1
 18 20  1  0
 18 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
  3  5  1  0
  8 11  1  0
 23 24  2  0
M  END
> <Source_Id>
5202

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Loracarbef monohydrate"

> <Canonical_Smiles>
N[C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3

> <MMDid>
38849

> <Molecular_Formula>
C16H16ClN3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.08293471

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   29.6210  -17.0917    0.0000 C   0  0  2  0  0  0
   29.6210  -18.4695    0.0000 N   0  0
   30.8142  -19.1582    0.0000 C   0  0
   32.0074  -18.4695    0.0000 C   0  0
   32.0074  -17.0917    0.0000 C   0  0
   30.8142  -16.4028    0.0000 S   0  0
   28.2431  -17.0917    0.0000 C   0  0  1  0  0  0
   28.2431  -18.4695    0.0000 C   0  0
   27.0501  -16.4028    0.0000 N   0  0
   25.8567  -17.0917    0.0000 C   0  0
   25.8567  -18.4695    0.0000 O   0  0
   27.0501  -19.1582    0.0000 O   0  0
   24.6636  -16.4028    0.0000 C   0  0  2  0  0  0
   33.2189  -19.1692    0.0000 C   0  0
   30.8142  -20.5357    0.0000 C   0  0
   29.6044  -21.2343    0.0000 O   0  0
   31.9907  -21.2151    0.0000 O   0  5
   23.4511  -17.1031    0.0000 N   0  0
   22.2594  -16.4150    0.0000 C   0  0
   21.0677  -17.1031    0.0000 N   0  0
   34.4169  -18.4777    0.0000 S   0  0
   35.6098  -19.1667    0.0000 C   0  0
   35.9908  -20.4873    0.0000 N   0  0
   37.3686  -20.5373    0.0000 N   0  0
   37.8420  -19.2425    0.0000 N   0  0
   36.7567  -18.3922    0.0000 N   0  0
   22.2595  -15.0376    0.0000 O   0  0
   19.8845  -16.4200    0.0000 C   0  0
   18.6909  -17.1089    0.0000 C   0  0
   18.6908  -18.4872    0.0000 N   0  0
   19.8741  -19.1703    0.0000 C   0  0
   21.0676  -18.4814    0.0000 C   0  0
   19.8845  -15.0378    0.0000 O   0  0
   17.4790  -16.4090    0.0000 O   0  0
   17.4826  -19.1849    0.0000 C   0  0
   16.2944  -18.4991    0.0000 C   0  0
   36.7359  -16.9955    0.0000 C   0  0
   24.6638  -14.9712    0.0000 C   0  0
   25.8698  -14.2750    0.0000 C   0  0
   25.8698  -12.8707    0.0000 C   0  0
   24.6538  -12.1685    0.0000 C   0  0
   23.4478  -12.8647    0.0000 C   0  0
   23.4477  -14.2689    0.0000 C   0  0
   24.6539  -10.7583    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 22 26  1  0
 19 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 32  1  0
 28 33  2  0
 29 34  2  0
 30 35  1  0
 35 36  1  0
 26 37  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
 41 44  1  0
 13 38  1  6
M  CHG  1  17  -1
M  END
> <Source_Id>
5205

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefoperazone sodium"

> <Canonical_Smiles>
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O

> <MMDid>
38850

> <Molecular_Formula>
C25H26N9O8S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
644.134029

$$$$

  SciTegic01210911002D

 30 32  0  0  1  0            999 V2000
   32.7369  -18.5219    0.0000 C   0  0  2  0  0  0
   32.7369  -19.9200    0.0000 N   0  0
   33.9255  -20.6192    0.0000 C   0  0
   35.1140  -19.9200    0.0000 C   0  0
   35.1140  -18.5219    0.0000 C   0  0
   33.9255  -17.8227    0.0000 S   0  0
   31.3388  -18.5219    0.0000 C   0  0  1  0  0  0
   31.3388  -19.9200    0.0000 C   0  0
   30.0803  -17.8227    0.0000 N   0  0
   28.8918  -18.5219    0.0000 C   0  0
   28.8918  -19.9200    0.0000 O   0  0
   30.0803  -20.6192    0.0000 O   0  0
   27.7033  -17.8227    0.0000 C   0  0
   36.3724  -20.6192    0.0000 C   0  0
   26.4449  -18.5219    0.0000 C   0  0
   25.3962  -17.6828    0.0000 C   0  0
   24.2077  -18.4519    0.0000 S   0  0
   24.6272  -19.8502    0.0000 C   0  0
   26.0254  -19.8502    0.0000 N   0  0
   27.7033  -16.4244    0.0000 N   0  0
   33.9255  -22.0174    0.0000 C   0  0
   35.1140  -22.7166    0.0000 O   0  5
   32.6671  -22.7166    0.0000 O   0  0
   23.7882  -20.9687    0.0000 N   0  0
   37.5760  -19.8974    0.0000 O   0  0
   38.7955  -20.5748    0.0000 C   0  0
   39.9787  -19.8650    0.0000 C   0  0
   38.7487  -21.9748    0.0000 O   0  0
   28.9018  -15.7388    0.0000 O   0  0
   28.9018  -14.3405    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
5206

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefotaxime sodium"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)C)\c3csc(N)n3

> <MMDid>
38851

> <Molecular_Formula>
C16H16N5O7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
454.048568

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
   27.6080  -19.5371    0.0000 C   0  0  2  0  0  0
   27.6080  -20.9253    0.0000 N   0  0
   28.8104  -21.6194    0.0000 C   0  0
   30.0126  -20.9253    0.0000 C   0  0
   30.0126  -19.5371    0.0000 C   0  0
   28.8104  -18.8430    0.0000 S   0  0
   26.2197  -19.5371    0.0000 C   0  0  1  0  0  0
   26.2197  -20.9253    0.0000 C   0  0
   25.0177  -18.8430    0.0000 N   0  0
   23.8153  -19.5371    0.0000 C   0  0
   23.8153  -20.9253    0.0000 O   0  0
   25.0177  -21.6194    0.0000 O   0  0
   22.6129  -18.8430    0.0000 C   0  0
   21.3915  -19.5486    0.0000 C   0  0
   20.2618  -18.7188    0.0000 C   0  0
   19.1187  -19.5352    0.0000 S   0  0
   19.5420  -20.9444    0.0000 C   0  0
   20.9465  -20.9559    0.0000 N   0  0
   22.6128  -17.4334    0.0000 N   0  0
   28.8104  -23.0244    0.0000 C   0  0
   30.0233  -23.7246    0.0000 O   0  5
   27.5991  -23.7238    0.0000 O   0  0
   18.7389  -22.0720    0.0000 N   0  0
   23.8170  -16.7379    0.0000 O   0  0
   23.8173  -15.3206    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 14 18  1  0
 13 19  2  0
  3 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 19 24  1  0
 24 25  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
5210

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ceftizoxime sodium"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)[O-])\c3csc(N)n3

> <MMDid>
38852

> <Molecular_Formula>
C13H12N5O5S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
382.027438

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
   30.8623  -17.4089    0.0000 C   0  0  2  0  0  0
   30.8623  -18.8057    0.0000 C   0  0
   32.2590  -18.8057    0.0000 N   0  0
   32.2590  -17.4089    0.0000 C   0  0  2  0  0  0
   33.5860  -19.2246    0.0000 C   0  0  2  0  0  0
   34.4240  -18.1072    0.0000 C   0  0
   33.5860  -16.9899    0.0000 S   0  0
   35.4017  -19.0850    0.0000 C   0  0
   35.4017  -17.1296    0.0000 C   0  0
   34.0748  -20.6215    0.0000 C   0  0
   35.4715  -20.6215    0.0000 O   0  5
   33.2368  -21.7389    0.0000 O   0  0
   29.6751  -16.7106    0.0000 N   0  0
   28.4878  -17.4089    0.0000 C   0  0
   29.6751  -19.5041    0.0000 O   0  0
   28.4878  -18.8057    0.0000 O   0  0
   27.2308  -16.7106    0.0000 C   0  0
   27.2308  -15.3139    0.0000 C   0  0
   26.0124  -14.6105    0.0000 C   0  0
   24.7941  -15.3139    0.0000 C   0  0
   24.7941  -16.7106    0.0000 C   0  0
   26.0124  -17.4140    0.0000 C   0  0
   23.5758  -17.4140    0.0000 C   0  0
   23.5758  -18.8208    0.0000 C   0  0
   24.7941  -19.5242    0.0000 C   0  0
   26.0124  -18.8208    0.0000 C   0  0
   28.4306  -14.6209    0.0000 O   0  0
   28.4306  -13.2141    0.0000 C   0  0
   29.6317  -12.5202    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
5214

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nafcillin sodium"

> <Canonical_Smiles>
CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)[O-]

> <MMDid>
38853

> <Molecular_Formula>
C21H21N2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
413.11657

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
   -0.3621    0.1862    0.0000 C   0  0
    0.3483   -0.2241    0.0000 C   0  0
   -1.0828   -0.2241    0.0000 C   0  0
   -0.3621    1.0172    0.0000 C   0  0
    0.3483   -1.0552    0.0000 C   0  0
    1.0690    0.1862    0.0000 S   0  0
   -1.0828   -1.0552    0.0000 C   0  0
   -1.0793    1.4345    0.0000 O   0  0
    0.3517    1.4310    0.0000 O   0  5
   -0.3621   -1.4724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  7 10  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
5241

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium thiosalicylate"

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1S

> <MMDid>
38854

> <Molecular_Formula>
C7H5O2S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
153.000477

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   20.8789  -16.1589    0.0000 C   0  0  1  0  0  0
   20.8963  -17.5050    0.0000 C   0  0  2  0  0  0
   22.0384  -15.4713    0.0000 C   0  0  2  0  0  0
   19.7307  -15.4889    0.0000 C   0  0
   20.8785  -14.8536    0.0000 C   0  0
   19.7424  -18.1867    0.0000 C   0  0  1  0  0  0
   23.1689  -17.5573    0.0000 C   0  0
   23.2214  -16.1356    0.0000 C   0  0
   22.1024  -13.8925    0.0000 C   0  0
   23.3903  -15.0400    0.0000 O   0  0
   18.5479  -16.1705    0.0000 C   0  0  1  0  0  0
   18.5539  -17.5167    0.0000 C   0  0  2  0  0  0
   19.7424  -19.5328    0.0000 C   0  0
   23.3378  -13.2399    0.0000 C   0  0
   20.8905  -13.1932    0.0000 O   0  0
   17.3243  -15.4772    0.0000 O   0  0
   17.4059  -18.1926    0.0000 C   0  0  2  0  0  0
   18.5712  -20.2204    0.0000 C   0  0
   24.5324  -13.9915    0.0000 O   0  0
   17.4176  -19.5445    0.0000 C   0  0
   16.2230  -17.5283    0.0000 C   0  0
   17.3938  -16.9048    0.0000 C   0  0
   25.7444  -13.2923    0.0000 C   0  0
   16.2346  -20.2378    0.0000 C   0  0
   15.0517  -18.2043    0.0000 C   0  0
   26.9506  -13.9915    0.0000 C   0  0
   25.7327  -11.8821    0.0000 O   0  0
   15.0284  -19.6319    0.0000 C   0  0
   28.1568  -13.2923    0.0000 C   0  0
   13.8455  -20.2670    0.0000 O   0  0
   29.3514  -13.9915    0.0000 C   0  0
   29.3454  -15.3724    0.0000 O   0  0
   30.5109  -13.2399    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  3 10  1  6
  4 11  1  0
 12  6  1  1
  6 13  1  6
  9 14  1  0
  9 15  2  0
 11 16  1  1
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  1
 19 23  1  0
 20 24  2  0
 21 25  1  0
 23 26  1  0
 23 27  2  0
 24 28  1  0
 26 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
  7  8  1  0
 11 12  1  0
 18 20  1  0
 25 28  1  0
M  CHG  1  33  -1
M  END
> <Source_Id>
5245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydrocortisone sodium succinate"

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]4(C)C[C@H](O)[C@H]23

> <MMDid>
38855

> <Molecular_Formula>
C25H33O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
461.216996

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
   36.8202  -17.9165    0.0000 C   0  0
   35.6161  -17.2150    0.0000 O   0  0
   36.8259  -19.3077    0.0000 C   0  0
   38.0360  -17.1916    0.0000 C   0  0
   34.4235  -16.5135    0.0000 C   0  0
   38.0477  -19.9918    0.0000 C   0  0
   39.2520  -17.8756    0.0000 C   0  0
   33.2134  -17.2092    0.0000 C   0  0
   34.4235  -15.1048    0.0000 C   0  0
   39.2637  -19.2727    0.0000 C   0  0
   38.0653  -21.3829    0.0000 I   0  0
   40.4503  -17.1507    0.0000 I   0  0
   32.0093  -16.5194    0.0000 C   0  0
   33.1494  -18.6239    0.0000 I   0  0
   33.2134  -14.3975    0.0000 C   0  0
   35.6335  -14.3916    0.0000 I   0  0
   40.4854  -19.9507    0.0000 O   0  0
   32.0093  -15.1048    0.0000 C   0  0
   30.8110  -14.3916    0.0000 C   0  0
   29.6067  -15.0931    0.0000 C   0  0  1  0  0  0
   28.4142  -14.3858    0.0000 C   0  0
   29.6184  -16.5077    0.0000 N   0  0
   28.4200  -12.9712    0.0000 O   0  0
   27.2100  -15.0873    0.0000 O   0  5
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
 10 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 21 23  2  0
 21 24  1  0
  7 10  1  0
 15 18  2  0
M  CHG  1  24  -1
M  END
> <Source_Id>
5259

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levothyroxine sodium anhydrous"

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]

> <MMDid>
38856

> <Molecular_Formula>
C15H10I4NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
775.678307

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.2931   -0.3345    0.0000 C   0  0  1  0  0  0
   -0.3586    0.0759    0.0000 O   0  0
    1.0035    0.0724    0.0000 O   0  0
    0.2931   -1.1517    0.0000 C   0  0  1  0  0  0
   -1.1172    0.4828    0.0000 C   0  0  2  0  0  0
    1.7103   -0.3345    0.0000 C   0  0
    1.0035   -1.5586    0.0000 C   0  0  2  0  0  0
   -0.4138   -1.5586    0.0000 O   0  0
   -1.8310    0.0724    0.0000 C   0  0  1  0  0  0
   -1.1172    1.2966    0.0000 C   0  0  2  0  0  0
    1.7103   -1.1517    0.0000 C   0  0
    2.4172    0.0724    0.0000 C   0  0
    1.0000   -2.3759    0.0000 O   0  0
   -2.5345    0.4828    0.0000 C   0  0  2  0  0  0
   -1.8310   -0.7448    0.0000 O   0  0
   -1.8310    1.7069    0.0000 O   0  0
   -0.4138    1.7069    0.0000 O   0  0
    2.4138    0.8897    0.0000 O   0  0
    3.2759   -0.4655    0.0000 O   0  5
   -2.5345    1.2966    0.0000 C   0  0  1  0  0  0
   -3.2414    0.0724    0.0000 O   0  0
   -3.2414    1.7069    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  6
 10 16  1  0
 10 17  1  6
 12 18  2  0
 12 19  1  0
 14 20  1  0
 14 21  1  1
 20 22  1  6
  7 11  1  0
 16 20  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
5272

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno- pyranosiduronate"

> <Canonical_Smiles>
C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O

> <MMDid>
38857

> <Molecular_Formula>
C12H17O10

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
321.081626

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    6.8864   -8.8917    0.0000 O   0  0
    7.5925   -8.4834    0.0000 C   0  0
    8.2986   -8.8917    0.0000 O   0  0
    7.5962   -7.4081    0.0000 C   0  0  1  0  0  0
    9.7099   -6.1888    0.0000 C   0  0  1  0  0  0
   10.4299   -4.9654    0.0000 C   0  0  1  0  0  0
   10.4125   -6.5958    0.0000 C   0  0  2  0  0  0
   11.1375   -5.3708    0.0000 C   0  0
   10.6222   -7.3896    0.0000 O   0  0
   11.9269   -5.1645    0.0000 C   0  0
    9.0113   -5.7757    0.0000 C   0  0  2  0  0  0
   10.4189   -5.7861    0.0000 C   0  0
    9.7099   -7.0046    0.0000 C   0  0
    8.2983   -6.1819    0.0000 C   0  0  1  0  0  0
    9.0182   -4.9599    0.0000 C   0  0
    9.0044   -7.4115    0.0000 C   0  0
    8.2948   -7.0018    0.0000 C   0  0  2  0  0  0
    7.5962   -5.7723    0.0000 C   0  0
    8.2914   -5.3626    0.0000 C   0  0
    9.7237   -4.5607    0.0000 C   0  0
    6.8874   -6.1819    0.0000 C   0  0  1  0  0  0
    6.8874   -7.0018    0.0000 C   0  0
    6.0986   -5.7348    0.0000 O   0  0
    5.3029   -6.1758    0.0000 C   0  0  1  0  0  0
    5.3029   -6.9949    0.0000 C   0  0  1  0  0  0
    4.5898   -5.7654    0.0000 O   0  0
    4.5932   -7.4046    0.0000 C   0  0  2  0  0  0
    5.9701   -7.4012    0.0000 O   0  0
    3.8844   -6.1750    0.0000 C   0  0  1  0  0  0
    3.8844   -6.9984    0.0000 C   0  0  1  0  0  0
    4.5967   -8.2204    0.0000 O   0  0
    5.9667   -8.2135    0.0000 C   0  0
    3.1754   -5.7654    0.0000 C   0  0
    3.1789   -7.4046    0.0000 O   0  0
    3.9016   -8.6439    0.0000 S   0  0
    5.2681   -8.6266    0.0000 C   0  0
    6.5964   -8.4947    0.0000 O   0  0
    3.1685   -4.9461    0.0000 O   0  0
    2.4734   -7.0018    0.0000 S   0  0
    3.2185   -9.0238    0.0000 O   0  0
    3.2725   -8.2889    0.0000 O   0  5
    4.6173   -9.0362    0.0000 O   0  0
    5.2784   -9.4424    0.0000 C   0  0
    1.7291   -6.6614    0.0000 O   0  5
    2.4699   -6.1819    0.0000 O   0  0
    2.4699   -7.8177    0.0000 O   0  0
    4.5723   -9.8589    0.0000 C   0  0
    5.9839   -9.8451    0.0000 C   0  0
  4  2  1  6
  8 10  2  0
  1  2  2  0
  5  7  1  1
  2  3  1  0
  6  8  1  1
  8  7  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
 11 14  1  0
 11 15  1  6
 12  6  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  6
 15 20  1  0
 17  4  1  0
 18 21  1  0
  4 22  1  0
 21 23  1  1
 24 23  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 27 30  1  0
 27 31  1  1
 28 32  1  0
 29 33  1  1
 30 34  1  6
 31 35  1  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 34 39  1  0
 35 40  2  0
 35 41  1  0
 35 42  2  0
 36 43  1  0
 39 44  1  0
 39 45  2  0
 39 46  2  0
 43 47  1  0
 43 48  1  0
  6 20  1  0
 17 16  1  6
 21 22  1  0
 29 30  1  0
  7  9  1  6
M  CHG  2  41  -1  44  -1
M  END
> <Source_Id>
6067

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atractyloside"

> <Canonical_Smiles>
CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]

> <MMDid>
38858

> <Molecular_Formula>
C30H44O16S2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
724.205984

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    4.3926   -6.0814    0.0000 C   0  0
    3.6716   -5.6754    0.0000 C   0  0
    5.1031   -5.6754    0.0000 N   0  3
    4.3926   -6.8986    0.0000 C   0  0
    3.6716   -4.8547    0.0000 C   0  0
    2.9520   -6.0814    0.0000 C   0  0
    5.1031   -4.8547    0.0000 C   0  0
    5.8199   -6.1005    0.0000 C   0  0
    3.6716   -7.3107    0.0000 C   0  0
    5.1031   -7.3306    0.0000 C   0  0
    4.3926   -4.4427    0.0000 C   0  0
    2.9520   -4.4427    0.0000 C   0  0
    2.2406   -5.6754    0.0000 C   0  0
    5.8199   -4.4234    0.0000 C   0  0
    6.5533   -5.6982    0.0000 C   0  0
    3.6716   -8.1547    0.0000 C   0  0
    5.1031   -8.1547    0.0000 C   0  0
    4.3926   -3.5986    0.0000 C   0  0
    2.2406   -4.8547    0.0000 C   0  0
    1.5561   -6.0814    0.0000 N   0  0
    5.8199   -3.5986    0.0000 C   0  0
    4.3926   -8.5634    0.0000 C   0  0
    5.1031   -3.1865    0.0000 C   0  0
    6.5533   -3.1865    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 18 23  2  0
 21 24  1  0
  7 11  2  0
 13 19  1  0
 17 22  1  0
 21 23  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
8142

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ethidium bromide"

> <Canonical_Smiles>
CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14

> <MMDid>
38859

> <Molecular_Formula>
C21H20N3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
314.166271

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    7.8208  -12.8792    0.0000 C   0  0
    7.1146  -13.2875    0.0000 C   0  0
    6.4085  -12.8792    0.0000 C   0  0
    5.6982  -13.2875    0.0000 C   0  0
    4.9920  -12.8792    0.0000 C   0  0
    4.2859  -13.2875    0.0000 C   0  0
    3.5798  -12.8792    0.0000 C   0  0
    2.8695  -13.2875    0.0000 C   0  0
    2.1633  -12.8792    0.0000 C   0  0
    1.4572  -13.2875    0.0000 C   0  0
    0.7469  -12.8792    0.0000 C   0  0
    0.0408  -13.2875    0.0000 C   0  0
    8.6686  -13.3208    0.0000 O   0  0
    9.3867  -12.9266    0.0000 S   0  0
    9.9542  -13.5251    0.0000 O   0  0
   10.0542  -12.4169    0.0000 O   0  0
    8.9460  -12.2376    0.0000 O   0  5
  3  4  1  0
  8  9  1  0
  1  2  1  0
  9 10  1  0
  4  5  1  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
  1 13  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
8147

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"SDS"

> <Canonical_Smiles>
CCCCCCCCCCCCOS(=O)(=O)[O-]

> <MMDid>
38860

> <Molecular_Formula>
C12H25O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
265.146807

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
    4.0182  -12.7060    0.0000 C   0  0  1  0  0  0
    3.3113  -13.1095    0.0000 C   0  0  1  0  0  0
    4.0286  -11.8991    0.0000 C   0  0  1  0  0  0
    5.4182  -12.7233    0.0000 C   0  0
    2.6148  -12.6957    0.0000 C   0  0  1  0  0  0
    3.3113  -13.9198    0.0000 C   0  0
    4.7320  -11.4991    0.0000 C   0  0  2  0  0  0
    3.3251  -11.4853    0.0000 C   0  0  2  0  0  0
    4.0217  -11.0853    0.0000 C   0  0
    5.4217  -11.9164    0.0000 C   0  0
    1.9079  -13.1026    0.0000 C   0  0  2  0  0  0
    2.6217  -11.8853    0.0000 C   0  0
    2.6079  -14.3198    0.0000 C   0  0
    4.7389  -10.6888    0.0000 C   0  0  1  0  0  0
    1.9044  -13.9129    0.0000 C   0  0  2  0  0  0
    1.2079  -12.6922    0.0000 C   0  0
    1.9010  -12.2888    0.0000 C   0  0
    5.4458  -10.2922    0.0000 C   0  0
    1.2079  -14.3198    0.0000 C   0  0
    0.5010  -13.1026    0.0000 C   0  0
    6.1527  -10.6922    0.0000 C   0  0
    0.5010  -13.9129    0.0000 C   0  0  1  0  0  0
    6.8527  -10.2888    0.0000 C   0  0
    7.5561  -10.6922    0.0000 O   0  5
    6.8527   -9.4750    0.0000 O   0  0
    3.3208  -10.6583    0.0000 O   0  0
    4.0208  -10.2750    0.0000 C   0  0
   -0.2167  -14.3208    0.0000 O   0  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
 11 15  1  0
 11 16  1  0
 11 17  1  1
 14 18  1  0
 15 19  1  6
 16 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  7 10  1  1
  8 12  1  0
 13 15  1  0
 20 22  1  0
  8 26  1  6
  1  2  1  0
  1  3  1  0
  1  4  1  1
 14 27  1  6
  2  5  1  0
  2  6  1  6
 22 28  1  6
  3  7  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
8151

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium deoxycholate"

> <Canonical_Smiles>
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
38861

> <Molecular_Formula>
C24H39O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
391.284286

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
   13.3375  -15.4250    0.0000 C   0  0
   13.3375  -14.5959    0.0000 C   0  0
   14.0578  -14.1834    0.0000 C   0  0
   14.0578  -15.8417    0.0000 C   0  0
   14.7740  -15.4250    0.0000 C   0  0
   14.7705  -14.5959    0.0000 C   0  0
   15.4874  -14.1803    0.0000 O   0  0
   15.4945  -15.8386    0.0000 C   0  0
   16.2113  -15.4189    0.0000 C   0  0
   16.2038  -14.5919    0.0000 C   0  0
   16.9169  -14.1699    0.0000 C   0  0
   17.6374  -14.5790    0.0000 C   0  0
   17.6449  -15.4060    0.0000 C   0  0
   16.9318  -15.8238    0.0000 C   0  0
   12.6209  -14.1875    0.0000 N   0  0
   12.6167  -13.3583    0.0000 C   0  0
   11.9000  -14.6000    0.0000 C   0  0
   18.3459  -14.1625    0.0000 N   0  3
   18.3417  -13.3333    0.0000 C   0  0
   19.0625  -14.5834    0.0000 C   0  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2  3  2  0
  2 15  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
  7 10  1  0
 12 18  2  0
  9  8  2  0
 18 19  1  0
  8  5  1  0
 18 20  1  0
  3  6  1  0
M  CHG  1  18   1
M  END
> <Source_Id>
8158

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pyronine Y"

> <Canonical_Smiles>
CN(C)c1ccc2C=C3C=CC(=[N+](C)C)C=C3Oc2c1

> <MMDid>
38862

> <Molecular_Formula>
C17H19N2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
267.150287

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   14.5921  -16.1375    0.0000 C   0  0
   14.5921  -15.3292    0.0000 C   0  0
   15.2916  -14.9208    0.0000 C   0  0
   15.9870  -15.3292    0.0000 C   0  0
   15.9870  -16.1375    0.0000 C   0  0
   15.2916  -16.5374    0.0000 C   0  0
   13.2082  -13.1292    0.0000 C   0  0
   13.2082  -12.3209    0.0000 C   0  0
   13.9078  -11.9166    0.0000 C   0  0
   13.9078  -13.5333    0.0000 C   0  0
   14.6073  -13.1292    0.0000 C   0  0
   14.6038  -12.3209    0.0000 C   0  0
   15.2998  -11.9135    0.0000 O   0  0
   15.3069  -13.5302    0.0000 C   0  0
   16.0030  -13.1231    0.0000 C   0  0
   15.9955  -12.3169    0.0000 C   0  0
   16.6919  -11.9073    0.0000 C   0  0
   17.3957  -12.3040    0.0000 C   0  0
   17.4032  -13.1102    0.0000 C   0  0
   16.7068  -13.5196    0.0000 C   0  0
   16.6833  -14.9208    0.0000 C   0  0
   17.3833  -15.3334    0.0000 O   0  0
   18.0832  -14.9250    0.0000 C   0  0
   18.0916  -11.8999    0.0000 N   0  3
   12.5000  -11.9207    0.0000 N   0  0
   16.6792  -14.1124    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14  3  1  0
  9 12  1  0
  4 21  1  0
 11 10  1  0
 21 22  1  0
 10  7  2  0
 22 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 24  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 25  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 21 26  2  0
M  CHG  1  24   1
M  END
> <Source_Id>
8167

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rhodamine 123"

> <Canonical_Smiles>
COC(=O)c1ccccc1C2=C3C=CC(=[NH2+])C=C3Oc4cc(N)ccc24

> <MMDid>
38863

> <Molecular_Formula>
C21H17N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
345.124467

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    2.0625  -12.9333    0.0000 N   0  3
    2.4964  -13.6417    0.0000 C   0  0
    3.3269  -13.6207    0.0000 C   0  0
    3.7197  -12.8934    0.0000 C   0  0
    3.2899  -12.1851    0.0000 C   0  0
    2.4630  -12.2040    0.0000 C   0  0
   -1.6608  -12.2142    0.0000 O   0  0
   -1.2496  -12.9335    0.0000 C   0  0
   -0.4189  -12.9342    0.0000 C   0  0
   -0.0031  -12.2176    0.0000 N   0  0
   -0.4184  -11.4982    0.0000 C   0  0
   -1.2455  -11.4954    0.0000 C   0  0
    0.0000  -10.7806    0.0000 C   0  0
   -0.0084  -13.6500    0.0000 C   0  0
    0.8250  -12.2167    0.0000 C   0  0
    1.2333  -11.4958    0.0000 O   0  0
    1.2333  -12.9333    0.0000 C   0  0
    4.5500  -12.8916    0.0000 C   0  0
    4.9625  -13.6068    0.0000 C   0  0
    5.7887  -13.6050    0.0000 C   0  0
    6.2023  -12.8880    0.0000 N   0  3
    5.7855  -12.1730    0.0000 C   0  0
    4.9594  -12.1748    0.0000 C   0  0
    7.0314  -12.8862    0.0000 C   0  0
    7.4375  -12.1625    0.0000 C   0  0
    7.0167  -11.4417    0.0000 O   0  0
    8.2667  -12.1625    0.0000 N   0  0
    8.6834  -12.8811    0.0000 C   0  0
    9.5125  -12.8811    0.0000 C   0  0
    9.9250  -12.1625    0.0000 O   0  0
    9.5125  -11.4439    0.0000 C   0  0
    8.6834  -11.4439    0.0000 C   0  0
    8.2583  -10.7208    0.0000 C   0  0
    8.2625  -13.5958    0.0000 C   0  0
 15 17  1  0
 17  1  1  0
  4 18  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
  9 10  1  0
 21 24  1  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 12  7  1  0
 25 27  1  0
  4  5  2  0
 11 13  1  0
  5  6  1  0
  9 14  1  0
  6  1  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 10 15  1  0
 32 33  1  0
 28 34  1  0
 15 16  2  0
M  CHG  2   1   1  21   1
M  END
> <Source_Id>
8170

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Morfamquat"

> <Canonical_Smiles>
CC1COCC(C)N1C(=O)C[n+]2ccc(cc2)c3cc[n+](CC(=O)N4C(C)COCC4C)cc3

> <MMDid>
38864

> <Molecular_Formula>
C26H36N4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
468.274754

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
   13.5380  -14.5060    0.0000 N   0  0
   13.5389  -16.1634    0.0000 C   0  0
   12.8230  -15.7450    0.0000 C   0  0
   12.1034  -16.1588    0.0000 C   0  0
   12.0982  -16.9854    0.0000 C   0  0
   12.8141  -17.4037    0.0000 C   0  0
   13.5352  -16.9956    0.0000 C   0  0
   12.8204  -14.9202    0.0000 N   0  0
   14.2600  -17.4142    0.0000 C   0  0
   14.9775  -17.0071    0.0000 N   0  0
   14.2604  -18.2426    0.0000 N   0  0
   13.5351  -13.6809    0.0000 N   0  0
   14.9726  -12.0187    0.0000 C   0  0
   14.2538  -12.4350    0.0000 C   0  0
   14.2543  -13.2657    0.0000 C   0  0
   14.9715  -13.6763    0.0000 C   0  0
   15.6920  -12.4372    0.0000 C   0  0
   15.6869  -13.2642    0.0000 C   0  0
   16.4010  -13.6801    0.0000 C   0  0
   17.1163  -13.2730    0.0000 N   0  3
   16.4113  -12.0260    0.0000 C   0  0
   17.1169  -12.4467    0.0000 C   0  0
   17.8347  -12.0397    0.0000 C   0  0
   17.8426  -11.2162    0.0000 C   0  0
   17.1370  -10.7997    0.0000 C   0  0
   16.4193  -11.2024    0.0000 C   0  0
   18.5619  -10.8043    0.0000 N   0  0
   17.8451  -13.6851    0.0000 C   0  0
   18.5653  -13.2753    0.0000 C   0  0
   16.4090  -14.5090    0.0000 C   0  0
   15.6984  -14.9301    0.0000 C   0  0
   15.7063  -15.7591    0.0000 C   0  0
   16.4287  -16.1646    0.0000 C   0  0
   17.1432  -15.7454    0.0000 C   0  0
   17.1353  -14.9164    0.0000 C   0  0
  7  2  1  0
  1  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 17  1  0
 13 14  2  0
 14 15  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 15 16  2  0
 24 27  1  0
 16 18  1  0
 20 28  1  0
 17 13  1  0
 28 29  1  0
 19 30  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 22  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 15 12  1  0
 12  1  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
8175

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isometamidium chloride"

> <Canonical_Smiles>
CC[n+]1c(c2ccccc2)c3cc(NN=Nc4cccc(c4)C(=N)N)ccc3c5ccc(N)cc15

> <MMDid>
38865

> <Molecular_Formula>
C28H26N7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
460.225517

$$$$

  SciTegic01210911002D

 18 15  0  0  0  0            999 V2000
   15.7100  -12.5891    0.0000 N   0  0
   16.4329  -12.9867    0.0000 C   0  0
   15.0054  -13.0219    0.0000 C   0  0
   15.6841  -11.7641    0.0000 C   0  0
   17.1355  -12.5576    0.0000 S   0  0
   16.4495  -13.8114    0.0000 S   0  5
   19.1015  -15.9207    0.0000 N   0  0
   18.3884  -16.3356    0.0000 C   0  0
   19.0935  -15.0938    0.0000 C   0  0
   19.8220  -16.3233    0.0000 C   0  0
   18.3943  -17.1588    0.0000 S   0  0
   17.6730  -15.9251    0.0000 S   0  5
   13.6525  -15.9249    0.0000 N   0  0
   14.3710  -16.3303    0.0000 C   0  0
   13.6497  -15.0979    0.0000 C   0  0
   12.9373  -16.3369    0.0000 C   0  0
   14.3758  -17.1536    0.0000 S   0  0
   15.0809  -15.9105    0.0000 S   0  5
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  7  8  1  0
  1  2  1  0
  1  3  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  CHG  3   6  -1  12  -1  18  -1
M  END
> <Source_Id>
8193

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ferbam"

> <Canonical_Smiles>
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-]

> <MMDid>
38866

> <Molecular_Formula>
C9H18N3S6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
359.980851

$$$$

  SciTegic01210911002D

 33 37  0  0  0  0            999 V2000
   10.4291  -14.7291    0.0000 C   0  0
   10.4291  -15.5583    0.0000 C   0  0
   11.1495  -15.9750    0.0000 C   0  0
   11.1495  -14.3166    0.0000 C   0  0
   11.8657  -14.7291    0.0000 C   0  0
   11.8622  -15.5583    0.0000 C   0  0
   12.5790  -15.9781    0.0000 N   0  0
   12.5861  -14.3197    0.0000 C   0  0
   13.3030  -14.7352    0.0000 C   0  0
   13.2955  -15.5623    0.0000 C   0  0
   14.0086  -15.9843    0.0000 C   0  0
   14.7290  -15.5752    0.0000 C   0  0
   14.7365  -14.7481    0.0000 C   0  0
   14.0235  -14.3303    0.0000 C   0  0
    9.7125  -15.9709    0.0000 N   0  0
   15.4375  -15.9917    0.0000 N   0  0
   17.9000  -14.7250    0.0000 C   0  0
   17.9000  -15.5542    0.0000 C   0  0
   18.6204  -15.9708    0.0000 C   0  0
   18.6204  -14.3083    0.0000 C   0  0
   19.3366  -14.7250    0.0000 C   0  0
   19.3330  -15.5542    0.0000 C   0  0
   20.0498  -15.9738    0.0000 N   0  3
   20.0569  -14.3114    0.0000 C   0  0
   20.7738  -14.7311    0.0000 C   0  0
   20.7663  -15.5581    0.0000 C   0  0
   21.4794  -15.9801    0.0000 C   0  0
   22.1998  -15.5710    0.0000 C   0  0
   22.2073  -14.7440    0.0000 C   0  0
   21.4943  -14.3261    0.0000 C   0  0
   17.1833  -15.9625    0.0000 N   0  0
   22.9083  -15.9875    0.0000 N   0  0
   20.0482  -16.8030    0.0000 C   0  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
  1  2  2  0
 12 16  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  9 10  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 26  2  0
 25 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 18 31  1  0
 28 32  1  0
 10 11  1  0
 23 33  1  0
 11 12  2  0
M  CHG  1  23   1
M  END
> <Source_Id>
8238

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acriflavine"

> <Canonical_Smiles>
C[n+]1c2cc(N)ccc2cc3ccc(N)cc13.Nc4ccc5cc6ccc(N)cc6nc5c4

> <MMDid>
38867

> <Molecular_Formula>
C27H25N6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
433.214618

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
   19.3200  -19.5300    0.0000 C   0  0
   19.3200  -18.1300    0.0000 N   0  0
   20.5100  -17.4300    0.0000 C   0  0
   21.7000  -18.1300    0.0000 C   0  0
   21.7000  -19.5300    0.0000 C   0  0
   20.5100  -20.2300    0.0000 N   0  0
   18.0600  -20.2300    0.0000 C   0  0
   20.5100  -16.0300    0.0000 N   0  0
   22.9600  -17.4300    0.0000 C   0  0
   24.1500  -18.1300    0.0000 N   0  0
   25.3400  -17.4300    0.0000 C   0  0
   25.3400  -16.0300    0.0000 O   0  0
   26.6000  -18.1300    0.0000 N   0  0
   27.7900  -17.4300    0.0000 C   0  0
   28.9800  -18.1300    0.0000 C   0  0
   30.1700  -17.5000    0.0000 Cl  0  0
   26.6000  -19.5300    0.0000 N   0  0
   25.3400  -20.2300    0.0000 O   0  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  5  6  2  0
 11 13  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
  1  7  1  0
 15 16  1  0
 13 17  1  0
  3  8  1  0
  1  2  2  0
  4  9  1  0
 17 18  2  0
M  END
> <Source_Id>
8241

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nimustine hydrochloride"

> <Canonical_Smiles>
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

> <MMDid>
38868

> <Molecular_Formula>
C9H13ClN6O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.07885171

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    3.6458   -4.5750    0.0000 N   0  3
    4.3625   -4.1542    0.0000 C   0  0
    5.0792   -4.5708    0.0000 C   0  0
    5.7958   -4.1500    0.0000 C   0  0
    6.5125   -4.5666    0.0000 C   0  0
    7.2292   -4.1459    0.0000 C   0  0
    7.9458   -4.5625    0.0000 C   0  0
    8.6583   -4.1417    0.0000 C   0  0
    9.3750   -4.5583    0.0000 C   0  0
   10.0917   -4.1375    0.0000 C   0  0
   10.8083   -4.5541    0.0000 C   0  0
   11.5250   -4.1334    0.0000 C   0  0
   12.2417   -4.5500    0.0000 C   0  0
    3.0583   -3.9834    0.0000 C   0  0
    2.9250   -4.9833    0.0000 C   0  0
    3.8625   -5.3750    0.0000 C   0  0
   12.9608   -4.1342    0.0000 C   0  0
   13.6789   -4.5517    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  1  0
  1 14  1  0
  8  9  1  0
  1 15  1  0
  1  2  1  0
  1 16  1  0
  9 10  1  0
 13 17  1  0
 17 18  1  0
  4  5  1  0
M  CHG  1   1   1
M  END
> <Source_Id>
8244

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetrimide"

> <Canonical_Smiles>
CCCCCCCCCCCCCC[N+](C)(C)C

> <MMDid>
38869

> <Molecular_Formula>
C17H38N

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
256.300973

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
   14.1501  -10.4140    0.0000 C   0  0
   12.9365  -11.1609    0.0000 C   0  0
   11.7229  -10.4607    0.0000 C   0  0
   11.7229   -9.0604    0.0000 C   0  0
   12.8898   -8.3603    0.0000 C   0  0
   14.1501   -9.0137    0.0000 C   0  0
   10.5093   -8.3603    0.0000 N   0  3
    9.1090   -8.3603    0.0000 N   0  0
    8.6889   -7.0066    0.0000 N   0  0
    9.8091   -6.2131    0.0000 C   0  0
   10.9294   -7.0066    0.0000 N   0  0
    5.4682  -10.4607    0.0000 C   0  0
    5.4682   -9.0604    0.0000 C   0  0
    6.6818   -8.3603    0.0000 C   0  0
    7.8954   -9.0604    0.0000 C   0  0
    7.8954  -10.4607    0.0000 C   0  0
    6.6818  -11.1609    0.0000 C   0  0
    9.8091   -4.8128    0.0000 C   0  0
    8.5955   -4.1127    0.0000 C   0  0
    8.5955   -2.7124    0.0000 C   0  0
    9.8091   -2.0122    0.0000 C   0  0
   11.0227   -2.7124    0.0000 C   0  0
   11.0227   -4.1127    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15  8  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
M  CHG  1   7   1
M  END
> <Source_Id>
8267

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Triphenyltetrazolium chloride"

> <Canonical_Smiles>
c1ccc(cc1)c2n[n+](c3ccccc3)n(n2)c4ccccc4

> <MMDid>
38870

> <Molecular_Formula>
C19H15N4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
299.13022

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   10.0431  -13.6656    0.0000 C   0  0
   11.2931  -14.3678    0.0000 C   0  0
   12.4904  -13.7369    0.0000 C   0  0
   13.6747  -14.4321    0.0000 C   0  0
   14.9364  -13.7369    0.0000 C   0  0
   16.1278  -14.4321    0.0000 C   0  0
   17.3250  -13.7369    0.0000 C   0  0
   18.5809  -14.5152    0.0000 C   0  0
   19.7709  -13.8129    0.0000 C   0  0
   20.9625  -14.5152    0.0000 C   0  0
   22.2240  -13.8773    0.0000 C   0  0
   23.4154  -14.5797    0.0000 C   0  0
   24.5880  -13.8773    0.0000 C   0  0
   25.8625  -14.6497    0.0000 C   0  0
   27.0411  -13.9488    0.0000 C   0  0
   28.2384  -14.6497    0.0000 N   0  3
   28.2247  -16.0340    0.0000 C   0  0
   29.4151  -16.7421    0.0000 C   0  0
   30.6245  -16.0551    0.0000 C   0  0
   30.6367  -14.6742    0.0000 C   0  0
   29.4463  -13.9662    0.0000 C   0  0
    8.7845  -14.4177    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1  2  1  0
  2  3  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3  4  1  0
  1 22  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
8269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetylpyridinium chloride"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[n+]1ccccc1

> <MMDid>
38871

> <Molecular_Formula>
C21H38N

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.300973

$$$$

  SciTegic01210911002D

 14 16  0  0  0  0            999 V2000
   33.0175  -17.8378    0.0000 N   0  0
   33.0175  -16.4388    0.0000 C   0  0
   31.6869  -16.0065    0.0000 N   0  0
   30.8646  -17.1383    0.0000 C   0  0
   31.6869  -18.2701    0.0000 C   0  0
   34.3481  -18.2701    0.0000 C   0  0
   35.1704  -17.1383    0.0000 C   0  0
   34.3481  -16.0065    0.0000 S   0  0
   29.4500  -17.1383    0.0000 C   0  0
   28.7505  -15.9267    0.0000 C   0  0
   27.3514  -15.9267    0.0000 C   0  0
   26.6519  -17.1383    0.0000 C   0  0
   27.3514  -18.3498    0.0000 C   0  0
   28.7505  -18.3498    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
M  END
> <Source_Id>
8298

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tetramisole hydrochloride"

> <Canonical_Smiles>
C1CN2CC(N=C2S1)c3ccccc3

> <MMDid>
38872

> <Molecular_Formula>
C11H12N2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.072119

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    5.1625   -2.8917    0.0000 Sb  0  0
    5.7926   -2.2726    0.0000 O   0  0
    4.8383   -1.5403    0.0000 C   0  0
    4.5358   -2.2550    0.0000 O   0  0
    7.0716   -2.8847    0.0000 Sb  0  0
    7.7059   -2.2656    0.0000 O   0  5
    7.4791   -1.5246    0.0000 C   0  0
    6.7017   -1.5125    0.0000 C   0  0
    6.4491   -2.2480    0.0000 O   0  0
    7.4966   -4.1639    0.0000 C   0  0
    7.7367   -3.4297    0.0000 O   0  0
    6.4774   -3.4297    0.0000 O   0  0
    6.7216   -4.1639    0.0000 C   0  0
    5.5833   -4.1709    0.0000 C   0  0
    5.8276   -3.4367    0.0000 O   0  0
    4.5682   -3.4367    0.0000 O   0  5
    4.8083   -4.1709    0.0000 C   0  0
    5.5594   -1.5301    0.0000 C   0  0
    7.9407   -0.9062    0.0000 O   0  0
    4.3746   -0.8333    0.0000 O   0  0
    4.3532   -4.7972    0.0000 O   0  0
    7.9516   -4.7902    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1  2  1  0
  2 18  1  0
 18  3  1  0
 10 11  1  0
 11  5  1  0
  5 12  1  0
 12 13  1  0
 13 10  1  0
  3  4  1  0
  4  1  1  0
 14 15  1  0
 15  1  1  0
 16 17  1  0
 17 14  1  0
 14 13  1  0
  8 18  1  0
  7 19  2  0
  3 20  2  0
 17 21  2  0
  6  7  1  0
 10 22  2  0
M  CHG  2   6  -1  16  -1
M  END
> <Source_Id>
8301

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Antimony potassium tartrate"

> <Canonical_Smiles>
[O-]C(=O)C1O[Sb]2OC(C(O[Sb]3OC1C(=O)O3)C(=O)[O-])C(=O)O2

> <MMDid>
38873

> <Molecular_Formula>
C8H4O12Sb2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
533.776818

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
   14.6292  -15.5458    0.0000 C   0  0
   14.6292  -16.3750    0.0000 C   0  0
   15.3496  -16.7916    0.0000 C   0  0
   16.0657  -16.3750    0.0000 C   0  0
   16.0657  -15.5458    0.0000 C   0  0
   15.3496  -15.1333    0.0000 C   0  0
   15.3417  -14.3041    0.0000 N   0  0
   16.0583  -13.8834    0.0000 N   0  0
   16.7800  -15.1329    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  5  9  1  0
M  END
> <Source_Id>
8492

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"2-Chlorophenylhydrazine hydrochloride"

> <Canonical_Smiles>
NNc1ccccc1Cl

> <MMDid>
38874

> <Molecular_Formula>
C6H7ClN2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.02977571

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
   11.8699  -12.7875    0.0000 C   0  0
   12.5906  -12.3703    0.0000 C   0  0
   11.8699  -13.6151    0.0000 C   0  0
   13.3044  -12.7841    0.0000 C   0  0
   12.5906  -14.0289    0.0000 C   0  0
   13.3079  -13.6151    0.0000 C   0  0
   14.0941  -12.5220    0.0000 S   0  0
   14.1010  -13.8668    0.0000 N   0  3
   14.5854  -13.1902    0.0000 C   0  0
   14.3619  -14.6495    0.0000 C   0  0
   15.1701  -14.8150    0.0000 C   0  0
   15.4066  -13.1887    0.0000 C   0  0
   15.8176  -12.4753    0.0000 C   0  0
   16.6409  -12.4766    0.0000 C   0  0
   17.0519  -11.7632    0.0000 C   0  0
   17.8769  -11.7624    0.0000 C   0  0
   18.2859  -12.4747    0.0000 C   0  0
   19.1109  -12.4740    0.0000 C   0  0
   19.5227  -11.7591    0.0000 C   0  0
   19.1096  -11.0450    0.0000 C   0  0
   18.2846  -11.0458    0.0000 C   0  0
   20.3477  -11.7584    0.0000 N   0  0
   20.7609  -12.4725    0.0000 C   0  0
   20.7596  -11.0435    0.0000 C   0  0
  2  4  1  0
 13 14  1  0
  3  5  2  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  5  6  1  0
  8  9  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 10  1  0
 22 23  1  0
 22 24  1  0
 10 11  1  0
  1  2  2  0
  9 12  1  0
  1  3  1  0
 12 13  2  0
M  CHG  1   8   1
M  END
> <Source_Id>
8511

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LDS-751"

> <Canonical_Smiles>
CC[n+]1c(\C=C\C=C\c2ccc(cc2)N(C)C)sc3ccccc13

> <MMDid>
38875

> <Molecular_Formula>
C21H23N2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
335.158743

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
   15.5292  -13.9018    0.0000 C   0  0
   14.8108  -14.3117    0.0000 C   0  0
   16.2510  -14.3117    0.0000 C   0  0
   15.5258  -13.0751    0.0000 C   0  0
   14.8108  -15.1454    0.0000 C   0  0
   16.2510  -15.1454    0.0000 C   0  0
   14.8073  -12.6652    0.0000 N   0  0
   16.2365  -12.6617    0.0000 N   0  0
   15.5292  -15.5656    0.0000 C   0  0
   15.5250  -16.3917    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  6  9  1  0
  9 10  1  0
M  END
> <Source_Id>
8534

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"p-Aminobenzamidine dihydrochloride"

> <Canonical_Smiles>
NC(=N)c1ccc(N)cc1

> <MMDid>
38876

> <Molecular_Formula>
C7H9N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.079647

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.2833   -2.3042    0.0000 C   0  0
    1.1083   -2.3042    0.0000 C   0  0
    1.5208   -1.5897    0.0000 C   0  0
    1.1083   -0.8752    0.0000 C   0  0
    0.2833   -0.8752    0.0000 C   0  0
   -0.1292   -1.5897    0.0000 C   0  0
   -0.1292   -0.1608    0.0000 N   0  0
   -0.9542   -1.5897    0.0000 O   0  0
    2.3458   -1.5897    0.0000 As  0  0
    3.1708   -1.5875    0.0000 As  0  0
    3.9958   -1.5875    0.0000 C   0  0
    4.4083   -2.3020    0.0000 C   0  0
    5.2333   -2.3020    0.0000 C   0  0
    5.6458   -1.5875    0.0000 C   0  0
    5.2333   -0.8730    0.0000 C   0  0
    4.4083   -0.8730    0.0000 C   0  0
    5.6458   -0.1586    0.0000 N   0  0
    6.4708   -1.5875    0.0000 O   0  0
  6  8  1  0
  3  9  1  0
  1  2  2  0
  9 10  2  3
  2  3  1  0
 10 11  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5  7  1  0
 15 17  1  0
 14 18  1  0
M  END
> <Source_Id>
8648

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Salvarsan"

> <Canonical_Smiles>
Nc1cc(ccc1O)[As]=[As]c2ccc(O)c(N)c2

> <MMDid>
38877

> <Molecular_Formula>
C12H12As2N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
2

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.9330708

$$$$

  SciTegic01210911002D

 26 24  0  0  1  0            999 V2000
   17.0893  -16.4508    0.0000 O   0  0
   18.3016  -15.7530    0.0000 C   0  0
   19.5140  -16.4508    0.0000 C   0  0  2  0  0  0
   20.7194  -15.7530    0.0000 C   0  0  2  0  0  0
   21.9319  -16.4508    0.0000 C   0  0  1  0  0  0
   23.1442  -15.7530    0.0000 C   0  0  2  0  0  0
   24.3567  -16.4508    0.0000 C   0  0
   25.5691  -15.7530    0.0000 O   0  5
   19.5140  -17.8536    0.0000 O   0  0
   20.7123  -14.3503    0.0000 O   0  0
   21.9319  -17.8536    0.0000 O   0  0
   23.1442  -14.3503    0.0000 O   0  0
   24.3496  -17.8536    0.0000 O   0  0
   25.5629  -20.9072    0.0000 O   0  5
   24.3479  -21.6006    0.0000 C   0  0
   23.1381  -20.8984    0.0000 C   0  0  1  0  0  0
   21.9231  -21.5917    0.0000 C   0  0  2  0  0  0
   20.7133  -20.8894    0.0000 C   0  0  1  0  0  0
   19.5053  -21.5829    0.0000 C   0  0  1  0  0  0
   18.2955  -20.8806    0.0000 C   0  0
   17.0805  -21.5741    0.0000 O   0  0
   21.9250  -22.9945    0.0000 O   0  0
   20.7184  -19.4868    0.0000 O   0  0
   19.5002  -22.9857    0.0000 O   0  0
   23.1503  -19.4956    0.0000 O   0  0
   24.3499  -23.0034    0.0000 O   0  0
  1  2  1  0
  7 13  2  0
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  3  9  1  6
  3  4  1  0
  4 10  1  1
  5 11  1  1
  4  5  1  0
  6 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  1
 18 23  1  1
 19 24  1  6
 16 25  1  1
 15 26  2  0
M  CHG  2   8  -1  14  -1
M  END
> <Source_Id>
9136

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Copper gluconate"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
38878

> <Molecular_Formula>
C12H22O14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
390.099862

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
   25.2083  -16.8546    0.0000 C   0  0
   25.2022  -18.2504    0.0000 C   0  0
   26.5280  -18.6925    0.0000 S   0  0
   27.3632  -17.5586    0.0000 N   0  5
   26.5451  -16.4245    0.0000 C   0  0
   22.7845  -18.2550    0.0000 C   0  0
   23.9965  -18.9595    0.0000 C   0  0
   23.9999  -16.1533    0.0000 C   0  0
   22.7161  -16.8553    0.0000 C   0  0
   26.9001  -15.0553    0.0000 O   0  0
   25.8289  -19.8969    0.0000 O   0  0
   27.7387  -19.3824    0.0000 O   0  0
  1  2  2  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  2  0
  9  6  1  0
  2  3  1  0
  5 10  2  0
  3  4  1  0
  3 11  2  0
  4  5  1  0
  3 12  2  0
  5  1  1  0
M  CHG  1   4  -1
M  END
> <Source_Id>
9138

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Saccharin sodium anhydrous"

> <Canonical_Smiles>
O=C1[N-]S(=O)(=O)c2ccccc12

> <MMDid>
38879

> <Molecular_Formula>
C7H4NO3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
181.990641

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
   26.1089  -19.5423    0.0000 C   0  0  2  0  0  0
   26.1089  -20.9314    0.0000 N   0  0
   27.3121  -21.6260    0.0000 C   0  0
   28.5152  -20.9314    0.0000 C   0  0
   28.5152  -19.5423    0.0000 C   0  0
   27.3121  -18.8476    0.0000 S   0  0
   24.7197  -19.5423    0.0000 C   0  0  1  0  0  0
   24.7197  -20.9314    0.0000 C   0  0
   23.5168  -18.8476    0.0000 N   0  0
   22.3136  -19.5423    0.0000 C   0  0
   22.3136  -20.9314    0.0000 O   0  0
   23.5168  -21.6260    0.0000 O   0  0
   21.1105  -18.8476    0.0000 C   0  0
   29.7368  -21.6371    0.0000 C   0  0
   19.8881  -19.5538    0.0000 C   0  0
   30.9449  -20.9398    0.0000 N   0  3
   18.7577  -18.7233    0.0000 C   0  0
   17.6139  -19.5404    0.0000 S   0  0
   18.0374  -20.8808    0.0000 C   0  0
   19.4430  -20.8921    0.0000 N   0  0
   21.1104  -17.4371    0.0000 N   0  0
   27.3121  -23.0318    0.0000 C   0  0
   28.5258  -23.7325    0.0000 O   0  0
   26.1001  -23.7317    0.0000 O   0  0
   30.9451  -19.5305    0.0000 C   0  0
   32.2851  -21.3756    0.0000 C   0  0
   33.1136  -20.2355    0.0000 C   0  0
   32.2854  -19.0951    0.0000 C   0  0
   30.9449  -22.3405    0.0000 C   0  0
   17.1950  -22.0206    0.0000 N   0  0
   22.3374  -16.7288    0.0000 O   0  0
   22.3380  -15.3145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 25 28  1  0
 16 29  1  0
 19 30  1  0
 21 31  1  0
 31 32  1  0
M  CHG  1  16   1
M  END
> <Source_Id>
9310

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefepime hydrochloride"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[N+]3(C)CCCC3)\c4csc(N)n4

> <MMDid>
38880

> <Molecular_Formula>
C19H25N6O5S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
481.133335

$$$$

  SciTegic01210911002D

 49 53  0  0  1  0            999 V2000
   28.9754  -18.1716    0.0000 N   0  0
   30.1832  -17.4690    0.0000 C   0  0  1  0  0  0
   28.9696  -19.5654    0.0000 C   0  0
   27.7674  -17.4690    0.0000 C   0  0
   31.3853  -18.1716    0.0000 C   0  0
   30.1832  -16.0752    0.0000 C   0  0
   30.1774  -20.2506    0.0000 C   0  0  2  0  0  0
   26.5596  -18.1658    0.0000 C   0  0  2  0  0  0
   31.3853  -19.5654    0.0000 C   0  0  1  0  0  0
   31.3911  -15.3843    0.0000 N   0  0
   28.9870  -15.3784    0.0000 O   0  0
   30.1716  -21.6386    0.0000 C   0  0
   25.3516  -17.4632    0.0000 C   0  0  2  0  0  0
   26.5537  -19.5596    0.0000 O   0  0
   32.5815  -20.2622    0.0000 C   0  0
   32.5991  -16.0811    0.0000 C   0  0
   31.3737  -22.3470    0.0000 C   0  0
   25.3575  -16.0636    0.0000 C   0  0
   24.1438  -18.1543    0.0000 N   0  0
   32.5699  -21.6560    0.0000 C   0  0
   26.5653  -15.3611    0.0000 C   0  0
   22.9474  -17.4573    0.0000 C   0  0
   27.7733  -14.6641    0.0000 C   0  0
   25.3516  -14.6758    0.0000 C   0  0
   21.7396  -18.1426    0.0000 C   0  0  1  0  0  0
   22.9474  -16.0579    0.0000 O   0  0
   27.7674  -13.2647    0.0000 C   0  0
   25.3459  -13.2762    0.0000 C   0  0
   20.5318  -17.4457    0.0000 N   0  0
   21.7338  -19.8848    0.0000 C   0  0
   26.5480  -12.5678    0.0000 C   0  0
   19.3238  -18.1369    0.0000 C   0  0
   22.9417  -20.5933    0.0000 C   0  0
   18.1217  -17.4457    0.0000 C   0  0
   19.3238  -19.5304    0.0000 O   0  0
   22.9417  -21.9871    0.0000 N   0  0
   24.1495  -19.9021    0.0000 O   0  0
   16.9080  -18.1310    0.0000 N   0  0
   18.1276  -16.0463    0.0000 C   0  0
   15.6999  -17.4341    0.0000 C   0  0
   16.9196  -15.3436    0.0000 C   0  0
   15.7117  -16.0346    0.0000 C   0  0
   14.5038  -18.1310    0.0000 C   0  0
   14.5038  -15.3378    0.0000 C   0  0
   13.2960  -17.4341    0.0000 C   0  0
   13.2960  -16.0346    0.0000 C   0  0
   33.8061  -16.7780    0.0000 C   0  0
   33.2898  -14.8844    0.0000 C   0  0
   31.8963  -17.2985    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  7  3  1  6
  4  8  1  0
  9  5  1  6
  6 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  1
  9 15  1  0
 10 16  1  0
 12 17  1  0
 13 18  1  1
 13 19  1  0
 15 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 22 26  2  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 25 30  1  6
 27 31  2  0
 29 32  1  0
 30 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 33 37  2  0
 34 38  2  0
 34 39  1  0
 38 40  1  0
 39 41  2  0
 40 42  1  0
 40 43  2  0
 42 44  2  0
 43 45  1  0
 44 46  1  0
  7  9  1  0
 17 20  1  0
 28 31  1  0
 41 42  1  0
 45 46  2  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
M  END
> <Source_Id>
9311

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Saquinavir mesylate"

> <Canonical_Smiles>
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4

> <MMDid>
38881

> <Molecular_Formula>
C38H50N6O5

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
670.384269

$$$$

  SciTegic01210911002D

 44 47  0  0  1  0            999 V2000
   23.5387  -13.9584    0.0000 C   0  0
   23.5387  -15.3531    0.0000 C   0  0
   22.3329  -13.2669    0.0000 C   0  0
   24.7503  -13.2495    0.0000 O   0  0
   24.7563  -16.0503    0.0000 C   0  0
   22.3329  -16.0561    0.0000 C   0  0
   21.1331  -13.9584    0.0000 C   0  0
   22.3272  -11.8896    0.0000 C   0  0
   25.9678  -13.9467    0.0000 C   0  0
   25.9794  -15.3588    0.0000 C   0  0
   24.7563  -17.4333    0.0000 O   0  5
   21.1331  -15.3531    0.0000 C   0  0
   19.9388  -13.2728    0.0000 O   0  0
   27.1549  -13.2552    0.0000 O   0  0
   27.5863  -15.9616    0.0000 N   0  0
   18.7520  -13.9641    0.0000 C   0  0  1  0  0  0
   28.7862  -15.2703    0.0000 C   0  0
   18.7520  -15.3588    0.0000 C   0  0  1  0  0  0
   17.5402  -13.2728    0.0000 O   0  0
   29.9804  -15.9616    0.0000 C   0  0
   28.7862  -13.8930    0.0000 O   0  0
   17.5402  -16.0620    0.0000 C   0  0  1  0  0  0
   19.9447  -16.0446    0.0000 O   0  0
   16.3462  -13.9641    0.0000 C   0  0
   29.9862  -17.3446    0.0000 C   0  0
   31.1615  -15.2760    0.0000 C   0  0
   16.3462  -15.3588    0.0000 C   0  0  2  0  0  0
   17.5402  -17.4450    0.0000 O   0  0
   15.5253  -12.5275    0.0000 C   0  0
   14.9223  -14.2416    0.0000 C   0  0
   31.1673  -18.0361    0.0000 C   0  0
   32.3615  -15.9559    0.0000 C   0  0
   15.1462  -16.0446    0.0000 O   0  0
   16.3403  -18.1306    0.0000 C   0  0
   32.3674  -17.3389    0.0000 C   0  0
   31.1673  -19.4121    0.0000 C   0  0
   13.7399  -16.0503    0.0000 C   0  0
   16.3346  -19.5008    0.0000 N   0  0
   15.1462  -17.4393    0.0000 O   0  0
   33.5614  -18.0175    0.0000 O   0  0
   32.3674  -20.1037    0.0000 C   0  0
   32.3674  -21.4808    0.0000 C   0  0
   33.5614  -22.1724    0.0000 C   0  0
   31.1673  -22.1724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  2  0
 10 15  1  0
 16 13  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  2  0
 18 22  1  0
 18 23  1  6
 19 24  1  0
 20 25  1  0
 20 26  2  0
 22 27  1  0
 22 28  1  6
 24 29  1  0
 24 30  1  0
 25 31  2  0
 26 32  1  0
 27 33  1  1
 28 34  1  0
 31 35  1  0
 31 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  2  0
 35 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
  7 12  1  0
  9 10  1  0
 24 27  1  0
 32 35  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9321

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Novobiocin sodium"

> <Canonical_Smiles>
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)[O-])OC1(C)C

> <MMDid>
38882

> <Molecular_Formula>
C31H35N2O11

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
611.223539

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   20.8705  -19.8507    0.0000 C   0  0  1  0  0  0
   19.6778  -20.4930    0.0000 C   0  0  1  0  0  0
   20.8705  -18.4746    0.0000 C   0  0  1  0  0  0
   23.2558  -19.8507    0.0000 C   0  0
   18.5310  -19.8049    0.0000 C   0  0  1  0  0  0
   19.6778  -21.8691    0.0000 C   0  0
   22.0632  -17.8324    0.0000 C   0  0  2  0  0  0
   19.7237  -17.7865    0.0000 C   0  0
   23.2558  -18.5205    0.0000 C   0  0
   17.3383  -20.4930    0.0000 C   0  0  2  0  0  0
   18.5310  -18.4746    0.0000 C   0  0  2  0  0  0
   18.4851  -22.5571    0.0000 C   0  0
   22.0632  -16.1117    0.0000 C   0  0
   17.3383  -21.8691    0.0000 C   0  0
   16.1457  -19.8049    0.0000 C   0  0
   17.3383  -17.7865    0.0000 O   0  0
   23.2100  -15.4236    0.0000 C   0  0
   20.8705  -15.4236    0.0000 O   0  0
   16.1457  -22.5571    0.0000 C   0  0
   14.9990  -20.4930    0.0000 C   0  0
   24.4025  -16.1117    0.0000 O   0  0
   14.9990  -21.8691    0.0000 C   0  0
   25.5493  -15.4236    0.0000 C   0  0
   13.8063  -22.5571    0.0000 O   0  0
   26.7420  -16.1117    0.0000 C   0  0
   25.5493  -14.0475    0.0000 O   0  0
   27.9347  -15.4236    0.0000 C   0  0
   29.1273  -16.1117    0.0000 C   0  0
   30.2741  -15.4236    0.0000 O   0  5
   29.1273  -17.4878    0.0000 O   0  0
   20.8705  -17.0965    0.0000 C   0  0
   17.3383  -19.1148    0.0000 C   0  0
   23.2566  -17.1433    0.0000 O   0  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  5 11  1  0
  6 12  1  0
  7 13  1  1
 10 14  1  0
 10 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  1  0
 23 26  2  0
  7  9  1  0
  8 11  1  0
 12 14  1  0
 20 22  1  0
  1  2  1  0
 25 27  1  0
  1  3  1  0
 27 28  1  0
  1  4  1  1
 28 29  1  0
  2  5  1  0
 28 30  2  0
  2  6  1  6
  3 31  1  1
 10 32  1  1
  7 33  1  6
M  CHG  1  29  -1
M  END
> <Source_Id>
9356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prednisolone sodium succinate"

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]

> <MMDid>
38883

> <Molecular_Formula>
C25H31O8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
459.201346

$$$$

  SciTegic01210911002D

 23 24  0  0  1  0            999 V2000
   27.1957  -14.5675    0.0000 C   0  0  2  0  0  0
   27.1957  -15.9692    0.0000 N   0  0
   28.4096  -16.6700    0.0000 C   0  0
   29.6236  -15.9692    0.0000 C   0  0
   29.6236  -14.5675    0.0000 C   0  0
   28.4096  -13.8666    0.0000 S   0  0
   25.7940  -14.5675    0.0000 C   0  0  1  0  0  0
   25.7940  -15.9692    0.0000 C   0  0
   24.5801  -13.8666    0.0000 N   0  0
   23.3661  -14.5675    0.0000 C   0  0
   23.3661  -15.9692    0.0000 O   0  0
   24.5801  -16.6700    0.0000 O   0  0
   22.1523  -13.8666    0.0000 C   0  0
   20.9384  -14.5675    0.0000 C   0  0
   30.8562  -16.6811    0.0000 C   0  0
   32.0628  -15.9845    0.0000 O   0  0
   33.2466  -16.6681    0.0000 C   0  0
   34.4421  -15.9780    0.0000 C   0  0
   33.2466  -18.0716    0.0000 O   0  0
   28.4096  -18.0716    0.0000 C   0  0
   27.1789  -18.7823    0.0000 O   0  0
   29.6066  -18.7628    0.0000 O   0  5
   19.7244  -15.2683    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  3  0
M  CHG  1  22  -1
M  END
> <Source_Id>
9364

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefacetrile sodium"

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)[O-]

> <MMDid>
38884

> <Molecular_Formula>
C13H12N3O6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
338.044134

$$$$

  SciTegic01210911002D

 35 39  0  0  1  0            999 V2000
   29.8976  -16.2564    0.0000 C   0  0  2  0  0  0
   29.8976  -17.6604    0.0000 C   0  0
   31.3017  -17.6604    0.0000 N   0  0
   31.3017  -16.2564    0.0000 C   0  0  2  0  0  0
   32.6371  -18.0944    0.0000 C   0  0  2  0  0  0
   33.4622  -16.9585    0.0000 C   0  0
   32.6371  -15.8224    0.0000 S   0  0
   34.4550  -17.9513    0.0000 C   0  0
   34.4550  -15.9656    0.0000 C   0  0
   33.0672  -19.4179    0.0000 C   0  0
   34.4711  -19.4179    0.0000 O   0  5
   32.2392  -20.5573    0.0000 O   0  0
   28.6845  -15.5561    0.0000 N   0  0
   27.4714  -16.2564    0.0000 C   0  0
   28.6845  -18.3608    0.0000 O   0  0
   26.2416  -15.5464    0.0000 C   0  0
   25.0426  -16.2388    0.0000 C   0  0
   27.4713  -17.6507    0.0000 O   0  0
   23.8562  -15.5538    0.0000 O   0  0
   25.0424  -17.6505    0.0000 O   0  0
   22.6633  -16.2425    0.0000 C   0  0
   26.2416  -14.1490    0.0000 C   0  0
   27.4701  -13.4398    0.0000 C   0  0
   27.4700  -12.0389    0.0000 C   0  0
   26.2568  -11.3387    0.0000 C   0  0
   25.0284  -12.0480    0.0000 C   0  0
   25.0285  -13.4488    0.0000 C   0  0
   21.4736  -15.5557    0.0000 C   0  0
   20.2605  -16.2560    0.0000 C   0  0
   20.2605  -17.6567    0.0000 C   0  0
   21.4502  -18.3436    0.0000 C   0  0
   22.6633  -17.6432    0.0000 C   0  0
   18.9283  -15.8231    0.0000 C   0  0
   18.1050  -16.9564    0.0000 C   0  0
   18.9283  -18.0896    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9365

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carindacillin sodium"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
38885

> <Molecular_Formula>
C26H25N2O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
493.142785

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
   20.0200  -24.2200    0.0000 C   0  0
   21.2100  -24.9200    0.0000 C   0  0
   22.4000  -24.2200    0.0000 C   0  0
   22.4000  -22.8900    0.0000 C   0  0
   21.2100  -22.1900    0.0000 C   0  0
   20.0200  -22.8900    0.0000 N   0  3
   21.2100  -26.3200    0.0000 O   0  0
   20.0200  -27.0200    0.0000 C   0  0
   23.5900  -22.1900    0.0000 C   0  0
   24.7800  -22.8200    0.0000 C   0  0
   23.5900  -20.7900    0.0000 C   0  0
   22.4700  -19.9500    0.0000 C   0  0
   22.8900  -18.6200    0.0000 C   0  0
   24.2900  -18.6900    0.0000 C   0  0
   24.7100  -19.9500    0.0000 S   0  0
   25.2700  -24.1500    0.0000 C   0  0
   26.6000  -24.1500    0.0000 C   0  0
   27.0200  -22.8200    0.0000 C   0  0
   25.9000  -22.0500    0.0000 S   0  0
   18.8047  -22.1949    0.0000 C   0  0
   20.0200  -21.4900    0.0000 C   0  0
  3  4  1  0
  4  9  2  0
  4  5  1  0
  9 10  1  0
  5  6  1  0
  9 11  1  0
  6  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1  2  1  0
  2  7  1  0
  2  3  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
  7  8  1  0
  6 20  1  0
  6 21  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
9373

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Timepidium bromide"

> <Canonical_Smiles>
COC1CC(=C(c2cccs2)c3cccs3)C[N+](C)(C)C1

> <MMDid>
38886

> <Molecular_Formula>
C17H22NOS2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
320.11483

$$$$

  SciTegic01210911002D

 76 84  0  0  1  0            999 V2000
   20.2713  -16.7748    0.0000 C   0  0
   20.2713  -18.2161    0.0000 C   0  0
   21.4801  -18.9135    0.0000 C   0  0
   21.4801  -16.0774    0.0000 C   0  0
   22.6890  -16.7748    0.0000 C   0  0
   22.6890  -18.2161    0.0000 C   0  0
   23.8978  -18.9135    0.0000 C   0  0
   23.8978  -16.0774    0.0000 C   0  0  1  0  0  0
   25.1067  -16.8213    0.0000 C   0  0  2  0  0  0
   25.1067  -18.2161    0.0000 C   0  0
   26.3156  -18.9135    0.0000 C   0  0
   26.3620  -16.1239    0.0000 C   0  0
   27.5244  -16.8213    0.0000 C   0  0  2  0  0  0
   27.5244  -18.2161    0.0000 C   0  0  1  0  0  0
   28.7333  -18.9135    0.0000 C   0  0
   29.9421  -18.2626    0.0000 C   0  0
   29.9421  -16.8678    0.0000 C   0  0
   28.7797  -16.1239    0.0000 C   0  0  1  0  0  0
   31.1510  -18.9601    0.0000 C   0  0
   32.3599  -18.2626    0.0000 N   0  0
   33.5687  -18.9601    0.0000 C   0  0
   34.7775  -18.2626    0.0000 N   0  0
   36.1241  -18.7012    0.0000 C   0  0
   36.9572  -17.5980    0.0000 C   0  0
   36.1486  -16.4113    0.0000 C   0  0
   34.7891  -16.8621    0.0000 C   0  0
   28.7797  -14.7290    0.0000 N   0  0
   29.9886  -14.0782    0.0000 C   0  0
   27.5709  -14.0316    0.0000 C   0  0
   24.4558  -14.5889    0.0000 C   0  0
   23.2005  -14.5889    0.0000 O   0  0
   21.4801  -20.3084    0.0000 O   0  0
   23.8978  -20.3084    0.0000 O   0  0
   26.3156  -20.3084    0.0000 O   0  0
   28.7333  -20.3549    0.0000 O   0  0
   31.1510  -20.3549    0.0000 O   0  0
   31.1975  -16.1704    0.0000 O   0  0
   27.5244  -19.6109    0.0000 O   0  0
   20.2713  -16.7748    0.0000 C   0  0
   21.4801  -16.0774    0.0000 C   0  0
   22.6890  -16.7748    0.0000 C   0  0
   22.6890  -18.2161    0.0000 C   0  0
   23.8978  -18.9135    0.0000 C   0  0
   25.1067  -18.2161    0.0000 C   0  0
   25.1067  -16.8213    0.0000 C   0  0  2  0  0  0
   26.3620  -16.1239    0.0000 C   0  0
   27.5244  -16.8213    0.0000 C   0  0  2  0  0  0
   27.5244  -18.2161    0.0000 C   0  0  2  0  0  0
   26.3156  -18.9135    0.0000 C   0  0
   26.3156  -20.3084    0.0000 O   0  0
   28.7333  -18.9135    0.0000 C   0  0
   28.7333  -20.3549    0.0000 O   0  0
   29.9421  -18.2626    0.0000 C   0  0
   29.9421  -16.8678    0.0000 C   0  0
   31.1975  -16.1704    0.0000 O   0  0
   28.7797  -16.1239    0.0000 C   0  0  1  0  0  0
   28.7797  -14.7290    0.0000 N   0  0
   29.9886  -14.0782    0.0000 C   0  0
   27.5709  -14.0316    0.0000 C   0  0
   31.1510  -18.9601    0.0000 C   0  0
   31.1510  -20.3549    0.0000 O   0  0
   32.3599  -18.2626    0.0000 N   0  0
   33.5687  -18.9601    0.0000 C   0  0
   34.7775  -18.2626    0.0000 N   0  0
   36.1241  -18.7012    0.0000 C   0  0
   36.9572  -17.5980    0.0000 C   0  0
   36.1486  -16.4113    0.0000 C   0  0
   34.7891  -16.8621    0.0000 C   0  0
   27.5244  -19.6109    0.0000 O   0  0
   23.8978  -16.0774    0.0000 C   0  0  1  0  0  0
   24.4558  -14.5889    0.0000 C   0  0
   23.2005  -14.5889    0.0000 O   0  0
   23.8978  -20.3084    0.0000 O   0  0
   21.4801  -18.9135    0.0000 C   0  0
   20.2713  -18.2161    0.0000 C   0  0
   21.4801  -20.3084    0.0000 O   0  0
  5  4  2  0
 21 22  1  0
  4  1  1  0
  9 10  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 11 14  1  0
 18 27  1  6
 13 12  1  1
 27 28  1  0
  9 12  1  1
 27 29  1  0
  1  2  2  0
  2  3  1  0
  8 30  1  6
  5  6  1  0
  8 31  1  1
  6  7  1  0
  3 32  1  0
  7 10  1  0
  7 33  2  0
 13 14  1  0
 11 34  1  0
 14 15  1  0
 15 35  2  0
 15 16  1  0
 19 36  2  0
 16 17  2  0
 17 37  1  0
 17 18  1  0
 14 38  1  6
 18 13  1  0
  9  8  1  0
 16 19  1  0
  8  5  1  0
 19 20  1  0
  3  6  2  0
 20 21  1  0
 41 40  2  0
 63 64  1  0
 40 39  1  0
 45 44  1  0
 44 49  2  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 64  1  0
 49 48  1  0
 56 57  1  6
 47 46  1  1
 57 58  1  0
 45 46  1  1
 57 59  1  0
 39 75  2  0
 75 74  1  0
 70 71  1  6
 41 42  1  0
 70 72  1  1
 42 43  1  0
 74 76  1  0
 43 44  1  0
 43 73  2  0
 47 48  1  0
 49 50  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 60 61  2  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 48 69  1  6
 56 47  1  0
 45 70  1  0
 53 60  1  0
 70 41  1  0
 60 62  1  0
 74 42  2  0
 62 63  1  0
M  END
> <Source_Id>
9404

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rolitetracycline nitrate"

> <Canonical_Smiles>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O.CN(C)[C@H]6[C@@H]7C[C@H]8C(=C(O)[C@]7(O)C(=O)C(=C6O)C(=O)NCN9CCCC9)C(=O)c%10c(O)cccc%10[C@@]8(C)O

> <MMDid>
38887

> <Molecular_Formula>
C54H66N6O16

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1054.453534

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
   21.3393  -18.9443    0.0000 C   0  0
   20.5074  -17.8352    0.0000 C   0  0
   20.8541  -16.5181    0.0000 C   0  0
   22.1018  -15.9635    0.0000 N   0  0
   22.7257  -18.9443    0.0000 C   0  0
   23.3496  -16.5874    0.0000 C   0  0
   23.6269  -17.9045    0.0000 C   0  0
   19.8142  -15.5476    0.0000 C   0  0
   18.4971  -15.9635    0.0000 C   0  0
   18.1505  -17.2806    0.0000 C   0  0
   19.1903  -18.2511    0.0000 C   0  0
   24.9440  -18.3204    0.0000 C   0  0
   25.9838  -17.4192    0.0000 C   0  0
   25.7065  -16.0328    0.0000 C   0  0
   24.3894  -15.6169    0.0000 C   0  0
   16.8334  -17.6965    0.0000 Cl  0  0
   22.1333  -14.5775    0.0000 C   0  0
   23.3251  -13.9247    0.0000 C   0  0
   24.5405  -14.6629    0.0000 C   0  0
   25.7536  -13.9982    0.0000 N   0  0
   26.9657  -14.7341    0.0000 C   0  0
   28.1814  -14.0676    0.0000 C   0  0
   28.2120  -12.6816    0.0000 C   0  0
   26.9998  -11.9456    0.0000 C   0  0
   25.7842  -12.6120    0.0000 C   0  0
   29.4100  -12.0250    0.0000 N   0  0
   30.5677  -12.7283    0.0000 C   0  0
   31.7836  -12.0620    0.0000 C   0  0
   31.8145  -10.6760    0.0000 C   0  0
   30.6568   -9.9727    0.0000 C   0  0
   29.3716  -10.6389    0.0000 C   0  0
   29.5389  -14.0269    0.0000 C   0  0
   30.7393  -13.3642    0.0000 N   0  0
   29.5122  -15.4089    0.0000 O   0  0
  3  4  1  0
  1  5  1  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 15  2  0
 10 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <Source_Id>
9405

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clocapramine dihydrochloride"

> <Canonical_Smiles>
NC(=O)C1(CCN(CCCN2c3ccccc3CCc4cc(Cl)ccc24)CC1)N5CCCCC5

> <MMDid>
38888

> <Molecular_Formula>
C28H37ClN4O

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.26558871

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
   14.3605  -44.4094    0.0000 C   0  0
   14.0536  -42.8335    0.0000 N   0  0
   14.8846  -44.7852    0.0000 C   0  0
   13.6363  -44.3783    0.0000 C   0  0
   14.0536  -43.6611    0.0000 C   0  0
   15.4949  -43.6645    0.0000 C   0  0
   13.1087  -44.7542    0.0000 C   0  0
   14.7743  -44.0783    0.0000 C   0  0
   13.3260  -44.0783    0.0000 C   0  0
   12.4708  -44.3852    0.0000 O   0  0
   11.8294  -44.7473    0.0000 C   0  0
   11.8329  -45.4680    0.0000 O   0  0
   14.4667  -45.4958    0.0000 C   0  0
   15.5958  -45.1958    0.0000 C   0  0
   11.1924  -44.3775    0.0000 C   0  0
   11.1942  -43.6409    0.0000 C   0  0
   10.5537  -44.7442    0.0000 C   0  0
   10.5500  -44.0042    0.0000 O   0  0
   11.7944  -43.2077    0.0000 C   0  0
   11.5684  -42.5066    0.0000 C   0  0
   10.8319  -42.5049    0.0000 C   0  0
   10.6026  -43.2048    0.0000 S   0  0
    9.8791  -44.4423    0.0000 S   0  0
    9.3849  -44.9885    0.0000 C   0  0
    9.7517  -45.6272    0.0000 C   0  0
   10.4726  -45.4758    0.0000 C   0  0
   14.0458  -42.0083    0.0000 C   0  0
  3 13  1  0
  3 14  1  0
  1  2  1  0
 11 15  1  0
  1  3  1  0
 15 16  1  0
  1  4  1  0
 15 17  1  0
  2  5  1  0
 15 18  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
  6  8  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 17  2  0
  7  9  1  0
  2 27  1  0
M  END
> <Source_Id>
9407

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mazaticol hydrochloride"

> <Canonical_Smiles>
CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c3cccs3)c4cccs4

> <MMDid>
38889

> <Molecular_Formula>
C21H27NO3S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.143236

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
   25.5864  -21.2498    0.0000 C   0  0  2  0  0  0
   25.5878  -22.6461    0.0000 C   0  0
   26.9097  -22.6373    0.0000 N   0  0
   26.9712  -21.2449    0.0000 C   0  0  2  0  0  0
   27.9796  -23.6236    0.0000 S   0  0
   24.6054  -23.6412    0.0000 O   0  0
   28.9903  -24.6215    0.0000 O   0  5
   24.8834  -20.0325    0.0000 N   0  0
   28.9688  -22.5870    0.0000 O   0  0
   27.0215  -24.6279    0.0000 O   0  0
   27.9533  -20.3021    0.0000 C   0  0
   29.3638  -20.3021    0.0000 O   0  0
   30.0656  -19.0864    0.0000 C   0  0
   31.4503  -19.0866    0.0000 N   0  0
   29.3576  -17.8595    0.0000 O   0  0
   23.6760  -20.7448    0.0000 C   0  0
   22.4579  -20.0416    0.0000 C   0  0
   21.2398  -20.7448    0.0000 C   0  0
   20.0218  -20.0416    0.0000 C   0  0
   23.6827  -22.1513    0.0000 O   0  0
   22.4579  -18.6353    0.0000 N   0  0
   18.9764  -20.9828    0.0000 S   0  0
   19.5486  -22.2677    0.0000 C   0  0
   20.9474  -22.1207    0.0000 N   0  0
   18.8348  -23.5036    0.0000 N   0  0
   23.6052  -17.9210    0.0000 O   0  0
   23.6052  -16.5145    0.0000 C   0  0
   22.4039  -15.8211    0.0000 C   0  0
   21.2020  -16.5152    0.0000 O   0  5
   22.4038  -14.4158    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  2  6  2  0
  5  7  1  0
  1  8  1  1
  5  9  2  0
  5 10  2  0
  4 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  2  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 23 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 21 26  1  0
M  CHG  2   7  -1  29  -1
M  END
> <Source_Id>
9423

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carumonam sodium"

> <Canonical_Smiles>
NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)[O-])\c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]

> <MMDid>
38890

> <Molecular_Formula>
C12H12N6O10S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
464.004538

$$$$

  SciTegic01210911002D

 46 50  0  0  1  0            999 V2000
   27.3828  -16.3512    0.0000 C   0  0  2  0  0  0
   27.3828  -17.7356    0.0000 N   0  0
   28.5817  -18.4276    0.0000 C   0  0
   29.7807  -17.7356    0.0000 C   0  0
   29.7807  -16.3512    0.0000 C   0  0
   28.5817  -15.6590    0.0000 S   0  0
   25.9984  -16.3512    0.0000 C   0  0  1  0  0  0
   25.9984  -17.7356    0.0000 C   0  0
   24.7997  -15.6590    0.0000 N   0  0
   23.6006  -16.3512    0.0000 C   0  0
   23.6006  -17.7356    0.0000 O   0  0
   24.7997  -18.4276    0.0000 O   0  0
   22.4018  -15.6590    0.0000 C   0  0  2  0  0  0
   30.9980  -18.4387    0.0000 C   0  0
   28.5817  -19.8117    0.0000 C   0  0
   27.3662  -20.5137    0.0000 O   0  0
   29.7639  -20.4943    0.0000 O   0  5
   21.1836  -16.3628    0.0000 N   0  0
   19.9861  -15.6713    0.0000 C   0  0
   19.9862  -14.2873    0.0000 O   0  0
   32.2136  -17.7373    0.0000 N   0  3
   33.4294  -18.4398    0.0000 C   0  0
   34.6518  -17.7347    0.0000 C   0  0
   34.6523  -16.3236    0.0000 C   0  0
   33.4364  -15.6210    0.0000 C   0  0
   32.2141  -16.3262    0.0000 C   0  0
   35.8794  -15.6155    0.0000 C   0  0
   37.0999  -16.3205    0.0000 C   0  0
   38.2893  -15.6342    0.0000 S   0  0
   39.5115  -14.9287    0.0000 O   0  5
   38.9883  -16.8458    0.0000 O   0  0
   37.5780  -14.4015    0.0000 O   0  0
   22.4018  -14.2223    0.0000 C   0  0
   23.6159  -13.5214    0.0000 C   0  0
   23.6158  -12.1103    0.0000 C   0  0
   22.3938  -11.4047    0.0000 C   0  0
   21.1797  -12.1057    0.0000 C   0  0
   21.1797  -13.5168    0.0000 C   0  0
   18.7547  -16.3819    0.0000 C   0  0
   17.6173  -15.5541    0.0000 C   0  0
   16.4742  -16.3816    0.0000 N   0  0
   16.9079  -17.7244    0.0000 C   0  0
   18.3190  -17.7268    0.0000 N   0  0
   16.2002  -18.9452    0.0000 C   0  0
   16.9036  -20.1685    0.0000 O   0  0
   14.7711  -18.9427    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 13 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 19 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 39 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
M  CHG  3  17  -1  21   1  30  -1
M  END
> <Source_Id>
9424

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefpimizole sodium"

> <Canonical_Smiles>
OC(=O)c1nc(c[nH]1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])C[n+]4ccc(CCS(=O)(=O)[O-])cc4)c5ccccc5

> <MMDid>
38891

> <Molecular_Formula>
C28H25N6O10S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
669.106812

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   27.9394  -21.1152    0.0000 C   0  0
   27.9394  -22.4902    0.0000 C   0  0
   29.1331  -23.1777    0.0000 C   0  0
   29.1331  -20.4276    0.0000 C   0  0
   30.3199  -21.1152    0.0000 C   0  0
   30.3139  -22.4902    0.0000 C   0  0
   31.5018  -23.1827    0.0000 C   0  0
   32.6957  -22.5003    0.0000 C   0  0
   31.5136  -20.4328    0.0000 C   0  0  2  0  0  0
   32.6957  -21.1281    0.0000 C   0  0  2  0  0  0
   32.7182  -18.3854    0.0000 C   0  0
   31.5248  -19.0612    0.0000 C   0  0
   33.9002  -19.0807    0.0000 C   0  0  1  0  0  0
   33.8837  -20.4480    0.0000 C   0  0  1  0  0  0
   36.2518  -20.4767    0.0000 C   0  0
   36.2684  -19.1094    0.0000 C   0  0
   35.0926  -18.4115    0.0000 C   0  0  2  0  0  0
   35.0856  -17.0316    0.0000 O   0  0
   33.8910  -17.7053    0.0000 C   0  0
   26.7489  -23.1784    0.0000 O   0  0
   25.5577  -22.4913    0.0000 C   0  0
   24.3673  -23.1795    0.0000 N   0  0
   25.5570  -21.1163    0.0000 O   0  0
   23.1761  -22.4927    0.0000 C   0  0
   24.3680  -24.5546    0.0000 C   0  0
   35.0786  -15.6565    0.0000 P   0  0
   35.0716  -14.2816    0.0000 O   0  0
   36.4536  -15.6565    0.0000 O   0  5
   33.7035  -15.6565    0.0000 O   0  5
   23.1754  -21.0700    0.0000 C   0  0
   21.9586  -20.3682    0.0000 Cl  0  0
   25.5814  -25.2543    0.0000 C   0  0
   25.5825  -26.6696    0.0000 Cl  0  0
 17 13  1  0
 14 15  1  1
  6  7  1  0
 17 18  1  1
  7  8  1  0
 13 19  1  1
 10  8  1  6
  2 20  1  0
  9  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  3  6  2  0
 21 23  2  0
  5  4  2  0
 22 24  1  0
  4  1  1  0
  9 10  1  0
 10 14  1  0
 22 25  1  0
 13 11  1  0
 11 12  1  0
 18 26  1  0
  9 12  1  1
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1  2  2  0
  5  6  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 24 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  1  0
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
9426

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Estramustine phosphate sodium"

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(=O)([O-])[O-]

> <MMDid>
38892

> <Molecular_Formula>
C23H30Cl2NO6P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
517.11768342

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
   12.7644  -13.9475    0.0000 C   0  0
   13.9258  -14.6199    0.0000 C   0  0
   15.0872  -13.9475    0.0000 C   0  0  1  0  0  0
   16.2487  -14.6199    0.0000 C   0  0
   17.4102  -13.9475    0.0000 O   0  5
   16.2487  -15.9647    0.0000 O   0  0
   12.7644  -12.6026    0.0000 O   0  0
   15.0872  -12.6026    0.0000 N   0  0
   11.1954  -14.8237    0.0000 O   0  5
  4  5  1  0
  4  6  2  0
  2  3  1  0
  1  7  2  0
  3  8  1  6
  3  4  1  0
  1  9  1  0
  1  2  1  0
M  CHG  2   5  -1   9  -1
M  END
> <Source_Id>
9434

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium L-aspartate"

> <Canonical_Smiles>
N[C@@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
38893

> <Molecular_Formula>
C4H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
131.020761

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   30.6869  -21.3442    0.0000 O   0  0
   31.8984  -20.6367    0.0000 S   0  0
   32.5492  -21.8889    0.0000 O   0  0
   31.3182  -19.3563    0.0000 O   0  0
   33.1507  -20.0000    0.0000 O   0  5
   29.4703  -20.6499    0.0000 C   0  0
   28.2648  -21.3612    0.0000 C   0  0
   27.0482  -20.6669    0.0000 C   0  0
   27.0411  -19.2661    0.0000 C   0  0
   28.2507  -18.5596    0.0000 C   0  0
   29.4674  -19.2539    0.0000 C   0  0
   25.8245  -18.5718    0.0000 C   0  0
   25.8176  -17.1710    0.0000 C   0  0
   24.6149  -19.2781    0.0000 C   0  0
   27.0284  -16.4683    0.0000 C   0  0
   27.0212  -15.0674    0.0000 C   0  0
   25.8047  -14.3732    0.0000 C   0  0
   24.5950  -15.0795    0.0000 C   0  0
   24.6020  -16.4803    0.0000 N   0  0
   23.4068  -18.5842    0.0000 C   0  0
   22.1738  -19.2907    0.0000 C   0  0
   22.2041  -20.6915    0.0000 C   0  0
   23.4207  -21.3858    0.0000 C   0  0
   24.6303  -20.6793    0.0000 C   0  0
   20.9944  -21.3978    0.0000 O   0  0
   19.7779  -20.7035    0.0000 S   0  0
   18.5554  -20.0000    0.0000 O   0  5
   19.0812  -21.9189    0.0000 O   0  0
   20.4828  -19.4931    0.0000 O   0  0
  1  6  1  0
 12 14  1  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 11  6  1  0
 22 25  1  0
  2  5  1  0
 25 26  1  0
  9 12  1  0
 26 27  1  0
 26 28  2  0
 12 13  1  0
 26 29  2  0
M  CHG  2   5  -1  27  -1
M  END
> <Source_Id>
9436

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium picosulfate"

> <Canonical_Smiles>
[O-]S(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)[O-])cc2)c3ccccn3

> <MMDid>
38894

> <Molecular_Formula>
C18H13NO8S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
435.007163

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   29.6151  -17.7915    0.0000 O   0  5
   28.4046  -18.4923    0.0000 C   0  0
   27.1940  -17.7915    0.0000 C   0  0  2  0  0  0
   25.9835  -18.4923    0.0000 C   0  0  2  0  0  0
   24.7729  -17.7915    0.0000 C   0  0  1  0  0  0
   23.5624  -18.4923    0.0000 C   0  0  2  0  0  0
   22.3517  -17.7915    0.0000 C   0  0
   21.1412  -18.4923    0.0000 O   0  0
   28.4046  -19.8940    0.0000 O   0  0
   27.1940  -16.3898    0.0000 O   0  0
   25.9835  -19.8940    0.0000 O   0  0
   24.7729  -16.3898    0.0000 O   0  0
   23.5624  -19.8940    0.0000 O   0  0
  6  7  1  0
  7  8  2  0
  3  4  1  0
  2  9  2  0
  1  2  1  0
  3 10  1  6
  4  5  1  0
  4 11  1  1
  5 12  1  1
  5  6  1  0
  6 13  1  1
  2  3  1  0
M  CHG  1   1  -1
M  END
> <Source_Id>
9438

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium glucuronate"

> <Canonical_Smiles>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
38895

> <Molecular_Formula>
C6H9O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.034281

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
   25.4128  -18.4542    0.0000 C   0  0  2  0  0  0
   25.4128  -19.8203    0.0000 N   0  0
   26.5738  -20.5034    0.0000 C   0  0
   27.7351  -19.8203    0.0000 C   0  0
   27.7351  -18.4542    0.0000 C   0  0
   26.5738  -17.7711    0.0000 S   0  0
   24.0465  -18.4542    0.0000 C   0  0  1  0  0  0
   24.0465  -19.8203    0.0000 C   0  0
   22.8170  -17.7711    0.0000 N   0  0
   21.6559  -18.4542    0.0000 C   0  0
   21.6559  -19.8203    0.0000 O   0  0
   22.8170  -20.5034    0.0000 O   0  0
   20.4946  -17.7711    0.0000 C   0  0
   28.9646  -20.5034    0.0000 C   0  0
   19.2650  -18.4542    0.0000 C   0  0
   18.2406  -17.6344    0.0000 C   0  0
   17.0793  -18.3858    0.0000 S   0  0
   17.4893  -19.7519    0.0000 C   0  0
   18.8553  -19.7519    0.0000 N   0  0
   20.4946  -16.4049    0.0000 N   0  0
   26.5738  -22.9621    0.0000 C   0  0
   27.7351  -23.6453    0.0000 O   0  0
   25.3444  -23.6453    0.0000 O   0  0
   16.6695  -20.8447    0.0000 N   0  0
   28.9216  -22.9729    0.0000 C   0  0
   30.0712  -23.6493    0.0000 O   0  0
   31.2486  -22.9822    0.0000 C   0  0
   32.4405  -23.6837    0.0000 C   0  0
   31.1900  -21.5941    0.0000 O   0  0
   33.6235  -24.3667    0.0000 C   0  0
   31.7414  -24.8826    0.0000 C   0  0
   33.1175  -22.5232    0.0000 C   0  0
   21.7255  -15.7008    0.0000 O   0  0
   21.7255  -14.3049    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  1  0
 28 32  1  0
 20 33  1  0
 33 34  1  0
M  END
> <Source_Id>
9440

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefetamet pivoxil hydrochloride"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C)\c3csc(N)n3

> <MMDid>
38896

> <Molecular_Formula>
C20H25N5O7S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.119542

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   16.0946  -10.0800    0.0000 O   0  0
   17.3070  -12.1800    0.0000 O   0  5
   18.5195  -11.4800    0.0000 C   0  0
   18.5195  -10.0800    0.0000 C   0  0
   17.3070   -9.3800    0.0000 C   0  0
   19.7319  -12.1800    0.0000 C   0  0
   20.9444  -11.4800    0.0000 C   0  0
   20.9444  -10.0800    0.0000 C   0  0
   19.7319   -9.3800    0.0000 C   0  0
   22.1460  -12.1738    0.0000 N   0  0
   17.3070   -7.9801    0.0000 O   0  5
    7.4200  -10.0800    0.0000 C   0  0
    7.4200  -11.4800    0.0000 C   0  0
    8.6324  -12.1800    0.0000 C   0  0
    9.8449  -11.4800    0.0000 C   0  0
    9.8449  -10.0800    0.0000 C   0  0
    8.6324   -9.3800    0.0000 C   0  0
   11.0573  -12.1800    0.0000 C   0  0
   12.2697  -11.4800    0.0000 O   0  0
   11.0573   -9.3800    0.0000 O   0  5
    6.2076   -9.3800    0.0000 N   0  0
   11.0573  -13.5800    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
  5 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15 18  1  0
 18 19  2  0
 16 20  1  0
 12 21  1  0
 18 22  1  0
M  CHG  4   2  -1  11  -1  20  -1  22  -1
M  END
> <Source_Id>
9444

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aluminoparaaminosalicylate calcium"

> <Canonical_Smiles>
Nc1ccc(C(=O)[O-])c([O-])c1.Nc2ccc(C(=O)[O-])c([O-])c2

> <MMDid>
38897

> <Molecular_Formula>
C14H10N2O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
302.051692

$$$$

  SciTegic01210911002D

 29 28  0  0  0  0            999 V2000
   13.4013  -17.0337    0.0000 O   0  5
   14.0905  -18.2436    0.0000 C   0  0
   15.4839  -18.2481    0.0000 C   0  0
   16.1878  -17.0426    0.0000 N   0  0
   19.6709  -18.2647    0.0000 C   0  0
   21.0705  -18.2647    0.0000 C   0  0
   21.7740  -17.0514    0.0000 O   0  0
   18.9746  -17.0514    0.0000 N   0  0
   15.4846  -13.0300    0.0000 C   0  0
   21.7939  -14.2503    0.0000 O   0  5
   21.0904  -13.0371    0.0000 C   0  0
   19.6908  -13.0371    0.0000 C   0  0
   18.9945  -14.2503    0.0000 N   0  0
   20.1912  -16.3613    0.0000 C   0  0
   20.1981  -14.9617    0.0000 C   0  0
   16.8771  -18.2525    0.0000 C   0  0
   18.2705  -18.2569    0.0000 C   0  0
   14.9719  -14.9467    0.0000 C   0  0
   14.9719  -16.3463    0.0000 C   0  0
   21.7939  -11.8240    0.0000 O   0  0
   21.7740  -19.4779    0.0000 O   0  5
   13.3903  -19.4546    0.0000 O   0  0
   18.2840  -13.0297    0.0000 C   0  0
   16.8842  -13.0320    0.0000 C   0  0
   13.7590  -14.2428    0.0000 O   0  0
   16.1899  -14.2465    0.0000 N   0  0
   15.8924  -12.0379    0.0000 N   0  0
   17.8760  -12.0379    0.0000 O   0  0
   14.4928  -12.0379    0.0000 C   0  0
  4 16  1  0
 16 17  1  0
 17  8  1  0
 26  9  1  0
 18 19  1  0
 19  4  1  0
 26 18  1  0
  2  3  1  0
  5  6  1  0
 11 20  2  0
  6  7  2  0
  6 21  1  0
  8  5  1  0
  2 22  2  0
 10 11  1  0
 11 12  1  0
 13 23  1  0
 23 24  1  0
 18 25  2  0
 12 13  1  0
  3  4  1  0
 24 27  1  0
  8 14  1  0
 24 28  2  0
 14 15  1  0
 27 29  1  0
 15 13  1  0
  1  2  1  0
M  CHG  3   1  -1  10  -1  21  -1
M  END
> <Source_Id>
9445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadodiamide hydrate"

> <Canonical_Smiles>
CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-]

> <MMDid>
38898

> <Molecular_Formula>
C16H26N5O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
416.176493

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
   28.3306  -36.1582    0.0000 C   0  0
   28.6501  -35.0172    0.0000 C   0  0
   29.4716  -35.8843    0.0000 C   0  0  2  0  0  0
   29.7911  -34.7434    0.0000 C   0  0  1  0  0  0
   28.5589  -33.4655    0.0000 N   0  3
   31.2971  -35.8843    0.0000 C   0  0
   31.0233  -34.7434    0.0000 C   0  0
   32.3012  -36.4320    0.0000 C   0  0
   33.3509  -37.2991    0.0000 O   0  0
   34.5375  -37.2991    0.0000 C   0  0
   35.1308  -36.2494    0.0000 C   0  0  1  0  0  0
   35.1308  -38.3944    0.0000 O   0  0
   36.3175  -36.2494    0.0000 C   0  0
   34.5375  -35.2453    0.0000 C   0  0
   35.1308  -34.1957    0.0000 O   0  0
   37.0052  -37.4410    0.0000 C   0  0
   38.3684  -37.4413    0.0000 C   0  0
   39.0503  -36.2608    0.0000 C   0  0
   38.3627  -35.0692    0.0000 C   0  0
   36.9994  -35.0689    0.0000 C   0  0
   27.8294  -32.3124    0.0000 C   0  0
   27.3618  -34.0621    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  6
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
  5 22  1  0
M  CHG  1   5   1
M  END
> <Source_Id>
9446

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hyoscyamine methylbromide"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

> <MMDid>
38899

> <Molecular_Formula>
C18H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.191818

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
   28.2465  -15.2155    0.0000 C   0  0  2  0  0  0
   28.2465  -16.6197    0.0000 C   0  0
   29.6507  -16.6197    0.0000 N   0  0
   29.6507  -15.2155    0.0000 C   0  0  2  0  0  0
   30.9846  -17.0409    0.0000 C   0  0  2  0  0  0
   31.8270  -15.9175    0.0000 C   0  0
   30.9846  -14.7941    0.0000 S   0  0
   32.8100  -16.9004    0.0000 C   0  0
   32.8100  -14.9345    0.0000 C   0  0
   31.4761  -18.3747    0.0000 C   0  0
   32.8800  -18.3747    0.0000 O   0  5
   30.6334  -19.4980    0.0000 O   0  0
   27.0530  -14.5133    0.0000 N   0  0
   25.8595  -15.2155    0.0000 C   0  0
   27.0530  -17.3216    0.0000 O   0  0
   25.8595  -16.6197    0.0000 O   0  0
   24.6406  -14.5182    0.0000 C   0  0
   23.4487  -15.2132    0.0000 O   0  0
   22.2358  -14.5128    0.0000 C   0  0
   24.6346  -13.1539    0.0000 C   0  0
   22.2355  -13.0841    0.0000 C   0  0
   21.0235  -12.3846    0.0000 C   0  0
   19.8119  -13.0845    0.0000 C   0  0
   19.8121  -14.5133    0.0000 C   0  0
   21.0240  -15.2127    0.0000 C   0  0
   25.8449  -12.4480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 25  1  0
 20 26  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Propicillin potassium"

> <Canonical_Smiles>
CCC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-]

> <MMDid>
38900

> <Molecular_Formula>
C18H21N2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
377.11657

$$$$

  SciTegic01210911002D

 16 18  0  0  1  0            999 V2000
   19.6746  -15.3163    0.0000 O   0  0
   18.5383  -16.1428    0.0000 C   0  0  1  0  0  0
   18.9741  -17.4743    0.0000 C   0  0  2  0  0  0
   20.8111  -16.1428    0.0000 C   0  0  2  0  0  0
   20.3780  -17.4757    0.0000 C   0  0  1  0  0  0
   21.5118  -18.2997    0.0000 O   0  0
   22.2126  -16.1428    0.0000 N   0  0
   22.6382  -17.4763    0.0000 C   0  0
   24.0059  -17.7744    0.0000 N   0  0
   24.9480  -16.7391    0.0000 C   0  0
   24.5223  -15.4057    0.0000 C   0  0
   23.2481  -15.1075    0.0000 C   0  0
   17.2054  -15.7117    0.0000 C   0  0
   16.1656  -16.6504    0.0000 O   0  0
   18.1513  -18.6081    0.0000 O   0  0
   26.3166  -17.0374    0.0000 N   0  0
  3  5  1  0
  4  1  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  5  1  0
  2 13  1  1
  5  6  1  1
 13 14  1  0
  6  8  1  0
  3 15  1  6
  4  7  1  0
 10 16  2  0
  1  2  1  0
  2  3  1  0
M  END
> <Source_Id>
9448

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ancitabin hydrochloride"

> <Canonical_Smiles>
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O

> <MMDid>
38901

> <Molecular_Formula>
C9H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.074957

$$$$

  SciTegic01210911002D

 40 44  0  0  1  0            999 V2000
   32.2417  -16.5642    0.0000 N   0  0
   32.2360  -15.1768    0.0000 C   0  0  1  0  0  0
   30.9239  -17.0006    0.0000 C   0  0  2  0  0  0
   33.6116  -16.5642    0.0000 C   0  0
   33.6116  -15.1768    0.0000 C   0  0
   30.9182  -14.7536    0.0000 S   0  0
   30.1117  -15.8798    0.0000 C   0  0
   29.9378  -17.9806    0.0000 C   0  0
   34.6047  -17.5457    0.0000 O   0  0
   28.9041  -15.1596    0.0000 C   0  0
   28.7650  -16.2336    0.0000 C   0  0
   28.5852  -17.6152    0.0000 O   0  0
   30.2935  -19.3218    0.0000 O   0  0
   18.0070  -15.1308    0.0000 C   0  0
   16.7923  -14.4424    0.0000 C   0  0  1  0  0  0
   18.0349  -16.4273    0.0000 O   0  0
   15.6079  -15.1501    0.0000 C   0  0
   16.7787  -13.0371    0.0000 N   0  0
   15.6043  -16.5538    0.0000 C   0  0
   14.3970  -14.4486    0.0000 C   0  0
   14.3884  -17.2563    0.0000 C   0  0
   13.2316  -15.1443    0.0000 C   0  0
   13.2216  -16.5499    0.0000 C   0  0
   19.2048  -14.4301    0.0000 N   0  0
   21.8261  -16.5642    0.0000 N   0  0
   21.8319  -15.1768    0.0000 C   0  0  1  0  0  0
   23.1440  -17.0006    0.0000 C   0  0  2  0  0  0
   20.4561  -16.5642    0.0000 C   0  0
   20.4561  -15.1768    0.0000 C   0  0  1  0  0  0
   23.1498  -14.7536    0.0000 S   0  0
   23.9559  -15.8798    0.0000 C   0  0
   24.1299  -17.9806    0.0000 C   0  0
   19.4631  -17.5457    0.0000 O   0  0
   25.1636  -15.1596    0.0000 C   0  0
   25.3028  -16.2336    0.0000 C   0  0
   25.4826  -17.6152    0.0000 O   0  0
   27.0373  -18.3067    0.0000 C   0  0
   23.7740  -19.3218    0.0000 O   0  0
   29.7114  -14.0556    0.0000 O   0  0
   30.9097  -13.3618    0.0000 O   0  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  1
 17 19  1  0
 17 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 22 23  2  0
 14 24  1  0
  2  5  1  6
  2  6  1  0
  3  7  1  0
  3  8  1  1
  4  9  2  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  4  5  1  0
  6  7  1  0
  1  2  1  0
  1  3  1  0
 26 29  1  0
 26 30  1  1
 27 31  1  0
 27 32  1  6
 28 33  2  0
 31 34  1  0
 31 35  1  0
 32 36  1  0
 36 37  1  0
 28 29  1  0
 30 31  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 24  1  1
  1  4  1  0
 32 38  2  0
 37 12  1  0
  6 39  2  0
  8 13  2  0
  6 40  2  0
M  END
> <Source_Id>
9451

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sultamicillin tosilate"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]4N5[C@@H](CC5=O)S(=O)(=O)C4(C)C

> <MMDid>
38902

> <Molecular_Formula>
C25H30N4O9S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.145423

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
   30.2971  -20.3672    0.0000 C   0  0  2  0  0  0
   30.7144  -21.7032    0.0000 C   0  0
   32.1155  -21.7188    0.0000 C   0  0
   32.5633  -20.3912    0.0000 C   0  0
   31.4390  -19.5551    0.0000 O   0  0
   26.7080  -18.2757    0.0000 C   0  0  2  0  0  0
   26.7080  -19.6767    0.0000 N   0  0
   27.8990  -20.3772    0.0000 C   0  0
   29.0899  -19.6767    0.0000 C   0  0
   29.0899  -18.2757    0.0000 C   0  0
   27.8990  -17.5751    0.0000 S   0  0
   25.3071  -18.2757    0.0000 C   0  0  1  0  0  0
   25.3071  -19.6767    0.0000 C   0  0
   24.0460  -17.5751    0.0000 N   0  0
   22.8552  -18.2757    0.0000 C   0  0
   22.8552  -19.6767    0.0000 O   0  0
   24.0460  -20.3772    0.0000 O   0  0
   21.6642  -17.5751    0.0000 C   0  0
   20.4033  -18.2757    0.0000 C   0  0
   19.3525  -17.4349    0.0000 C   0  0
   18.1616  -18.2056    0.0000 S   0  0
   18.5820  -19.6067    0.0000 C   0  0
   19.9829  -19.6067    0.0000 N   0  0
   21.6642  -16.1740    0.0000 N   0  0
   27.8990  -21.7783    0.0000 C   0  0
   29.0899  -22.4789    0.0000 O   0  5
   26.6381  -22.4789    0.0000 O   0  0
   17.7413  -20.7274    0.0000 N   0  0
   22.8551  -15.4924    0.0000 O   0  0
   22.8551  -14.0924    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  6 11  1  1
  6 12  1  0
 12 13  1  0
  7 13  1  0
 12 14  1  1
 14 15  1  0
 15 16  2  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 18 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
  1  9  1  1
 24 29  1  0
 29 30  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
9454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefovecin sodium"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])[C@@H]3CCCO3)\c4csc(N)n4

> <MMDid>
38903

> <Molecular_Formula>
C17H18N5O6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
452.069303

$$$$

  SciTegic01210911002D

 34 37  0  0  1  0            999 V2000
   24.9537  -19.5120    0.0000 C   0  0  2  0  0  0
   24.9537  -20.9041    0.0000 N   0  0
   26.1594  -21.6001    0.0000 C   0  0
   27.3650  -20.9041    0.0000 C   0  0
   27.3650  -19.5120    0.0000 C   0  0
   26.1594  -18.8159    0.0000 S   0  0
   23.5614  -19.5120    0.0000 C   0  0  1  0  0  0
   23.5614  -20.9041    0.0000 C   0  0
   22.3560  -18.8159    0.0000 N   0  0
   21.1503  -19.5120    0.0000 C   0  0
   21.1503  -20.9041    0.0000 O   0  0
   22.3560  -21.6001    0.0000 O   0  0
   19.9446  -18.8159    0.0000 C   0  0
   28.5892  -21.6113    0.0000 C   0  0
   18.7197  -19.5235    0.0000 C   0  0
   17.5869  -18.6913    0.0000 C   0  0
   16.4406  -19.5101    0.0000 S   0  0
   16.8651  -20.9232    0.0000 C   0  0
   18.2735  -20.9347    0.0000 N   0  0
   19.9445  -17.4024    0.0000 N   0  0
   26.1594  -23.0090    0.0000 C   0  0
   27.3757  -23.7112    0.0000 O   0  5
   24.9448  -23.7104    0.0000 O   0  0
   29.7630  -20.9343    0.0000 S   0  0
   30.9662  -21.6297    0.0000 C   0  0
   32.1514  -20.9463    0.0000 C   0  0
   32.1514  -19.5454    0.0000 C   0  0
   33.4836  -21.3792    0.0000 O   0  0
   34.3069  -20.2458    0.0000 C   0  0
   33.4836  -19.1126    0.0000 C   0  0
   16.0597  -22.0540    0.0000 N   0  0
   30.9659  -23.0147    0.0000 O   0  0
   21.1487  -16.7072    0.0000 O   0  0
   21.1487  -15.3072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 27 30  1  0
 18 31  1  0
 25 32  2  0
 20 33  1  0
 33 34  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
9455

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ceftiofur sodium"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC(=O)c3occc3)\c4csc(N)n4

> <MMDid>
38904

> <Molecular_Formula>
C19H16N5O7S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
522.020639

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   27.9407  -15.9650    0.0000 N   0  0
   28.3784  -17.2956    0.0000 C   0  0
   29.0787  -15.1304    0.0000 C   0  0
   26.7152  -15.2764    0.0000 C   0  0
   29.7790  -17.2956    0.0000 N   0  0
   30.2167  -15.9650    0.0000 C   0  0
   25.5830  -16.0000    0.0000 C   0  0
   25.5364  -17.4063    0.0000 C   0  0
   24.2816  -15.3171    0.0000 C   0  0
   24.3283  -18.1243    0.0000 C   0  0
   23.1262  -16.0408    0.0000 C   0  0
   23.1145  -17.4414    0.0000 C   0  0
   21.9065  -18.1591    0.0000 C   0  0
   20.6889  -17.4763    0.0000 C   0  0
   19.4884  -18.1895    0.0000 C   0  0
   18.2705  -17.5064    0.0000 O   0  0
   19.4359  -19.5855    0.0000 O   0  0
  2  5  2  0
  3  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
  5  6  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  1  3  1  0
 15 17  2  0
  1  4  1  0
M  END
> <Source_Id>
9456

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ozagrel hydrochloride"

> <Canonical_Smiles>
OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1

> <MMDid>
38905

> <Molecular_Formula>
C13H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.089878

$$$$

  SciTegic01210911002D

 42 48  0  0  1  0            999 V2000
   21.1205  -15.1100    0.0000 C   0  0  2  0  0  0
   21.1205  -16.3864    0.0000 N   0  0
   22.2146  -14.4262    0.0000 C   0  0  1  0  0  0
   19.9809  -14.4262    0.0000 O   0  0
   21.0750  -13.3081    0.0000 O   0  0
   22.2146  -17.0244    0.0000 C   0  0  2  0  0  0
   18.8412  -16.3864    0.0000 C   0  0
   23.3542  -15.1100    0.0000 N   0  0
   22.2146  -13.1497    0.0000 C   0  0
   18.8412  -15.1100    0.0000 C   0  0  2  0  0  0
   23.3542  -16.3407    0.0000 C   0  0
   17.9752  -17.2524    0.0000 O   0  0
   24.4027  -14.4718    0.0000 C   0  0
   24.4027  -13.1497    0.0000 C   0  0
   17.2457  -14.3806    0.0000 N   0  0
   18.8412  -12.6685    0.0000 C   0  0
   24.4027  -17.0244    0.0000 O   0  0
   15.7870  -15.0643    0.0000 C   0  0
   15.7870  -16.3864    0.0000 C   0  0  2  0  0  0
   14.6475  -14.4262    0.0000 O   0  0
   14.6475  -17.0244    0.0000 C   0  0
   16.8811  -17.0244    0.0000 C   0  0
   14.6475  -18.3009    0.0000 C   0  0  2  0  0  0
   16.8811  -18.3009    0.0000 N   0  0
   13.5534  -18.8935    0.0000 C   0  0
   15.7870  -18.9391    0.0000 C   0  0  2  0  0  0
   18.0207  -18.9391    0.0000 C   0  0
   13.5534  -20.2155    0.0000 C   0  0
   12.4593  -18.3009    0.0000 C   0  0
   15.7870  -20.2155    0.0000 C   0  0
   14.6475  -20.8537    0.0000 C   0  0
   12.4593  -20.8537    0.0000 C   0  0
   11.3653  -18.8935    0.0000 C   0  0
   14.6475  -22.1301    0.0000 C   0  0
   12.4593  -22.1301    0.0000 N   0  0
   11.3653  -20.2155    0.0000 C   0  0
   20.0265  -11.9848    0.0000 C   0  0
   17.7016  -11.9848    0.0000 C   0  0
   22.2230  -18.4096    0.0000 C   0  0
   23.4146  -19.0884    0.0000 C   0  0
   24.5878  -18.4020    0.0000 C   0  0
   23.4234  -20.5093    0.0000 C   0  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 11 17  2  0
 15 18  1  0
 19 18  1  1
 18 20  2  0
 19 21  1  0
 19 22  1  0
 23 21  1  1
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  6
 28 31  1  0
 28 32  2  0
 29 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 24 26  1  0
 30 31  1  0
 33 36  2  0
 34 35  1  0
 16 37  1  0
 16 38  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
  6 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  1  0
M  END
> <Source_Id>
9458

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihydro-alpha-ergocryptine mesylate"

> <Canonical_Smiles>
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

> <MMDid>
38906

> <Molecular_Formula>
C32H43N5O5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.32642

$$$$

  SciTegic01210911002D

 45 52  0  0  1  0            999 V2000
   21.2356  -14.4486    0.0000 C   0  0  2  0  0  0
   21.2763  -15.7700    0.0000 N   0  0
   22.3815  -13.7881    0.0000 C   0  0  1  0  0  0
   20.0780  -13.7881    0.0000 O   0  0
   21.2239  -12.4272    0.0000 O   0  0
   22.3698  -16.4365    0.0000 C   0  0  2  0  0  0
   18.9379  -15.7759    0.0000 C   0  0
   23.5218  -14.4546    0.0000 N   0  0
   22.3815  -12.4667    0.0000 C   0  0
   18.9379  -14.4486    0.0000 C   0  0  2  0  0  0
   23.5625  -15.7350    0.0000 C   0  0
   22.3640  -17.7578    0.0000 C   0  0
   17.9907  -16.7113    0.0000 O   0  0
   24.6676  -13.7998    0.0000 C   0  0
   24.6736  -12.4725    0.0000 C   0  0
   17.2483  -13.7119    0.0000 N   0  0
   18.9321  -11.9137    0.0000 C   0  0
   24.6676  -16.4482    0.0000 O   0  0
   23.4984  -18.4244    0.0000 C   0  0
   15.7515  -14.4312    0.0000 C   0  0
   23.4867  -19.7458    0.0000 C   0  0
   24.6442  -17.7695    0.0000 C   0  0
   15.7515  -15.7642    0.0000 C   0  0  2  0  0  0
   14.5997  -13.7704    0.0000 O   0  0
   24.6268  -20.4123    0.0000 C   0  0
   25.7785  -18.4361    0.0000 C   0  0
   14.5938  -16.4190    0.0000 C   0  0
   16.8915  -16.4190    0.0000 C   0  0
   25.7725  -19.7573    0.0000 C   0  0
   14.5938  -17.7461    0.0000 C   0  0  2  0  0  0
   16.8915  -17.7461    0.0000 N   0  0
   13.4479  -18.4011    0.0000 C   0  0
   15.7515  -18.4127    0.0000 C   0  0  2  0  0  0
   18.0433  -18.4127    0.0000 C   0  0
   13.4479  -19.7341    0.0000 C   0  0
   12.3018  -17.7403    0.0000 C   0  0
   15.7398  -19.7458    0.0000 C   0  0
   14.5880  -20.3947    0.0000 C   0  0
   12.2961  -20.3947    0.0000 C   0  0
   11.1561  -18.4011    0.0000 C   0  0
   14.5880  -21.7160    0.0000 C   0  0
   12.2961  -21.7160    0.0000 N   0  0
   11.1561  -19.7341    0.0000 C   0  0
   20.1407  -11.2093    0.0000 C   0  0
   17.7177  -11.2192    0.0000 C   0  0
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 11 18  2  0
 12 19  1  0
 16 20  1  0
 19 21  2  0
 19 22  1  0
 23 20  1  1
 20 24  2  0
 21 25  1  0
 22 26  2  0
 23 27  1  0
 23 28  1  0
 25 29  2  0
 30 27  1  1
 28 31  1  0
 30 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 32 36  2  0
 33 37  1  6
 35 38  1  0
 35 39  2  0
 36 40  1  0
 38 41  2  0
 39 42  1  0
 39 43  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 26 29  1  0
 31 33  1  0
 37 38  1  0
 40 43  2  0
 41 42  1  0
 17 44  1  0
 17 45  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
M  END
> <Source_Id>
9459

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihydroergocristine mesylate"

> <Canonical_Smiles>
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O

> <MMDid>
38907

> <Molecular_Formula>
C35H41N5O5

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.31077

$$$$

  SciTegic01210911002D

 66 72  0  0  1  0            999 V2000
   25.9525  -20.3207    0.0000 N   0  0
   25.9582  -18.9330    0.0000 C   0  0  1  0  0  0
   27.1477  -21.0203    0.0000 C   0  0
   24.5648  -20.3266    0.0000 C   0  0
   24.5648  -18.9330    0.0000 C   0  0  1  0  0  0
   27.1651  -18.2449    0.0000 S   0  0
   28.3546  -20.3323    0.0000 C   0  0
   27.1417  -22.4139    0.0000 C   0  0
   23.5793  -21.3178    0.0000 O   0  0
   28.3604  -18.9446    0.0000 C   0  0
   29.5556  -21.0379    0.0000 C   0  0
   25.9291  -23.1076    0.0000 O   0  0
   28.3487  -23.1193    0.0000 O   0  0
   30.7683  -20.3440    0.0000 S   0  0
   31.9753  -21.0496    0.0000 C   0  0
   32.1210  -22.4372    0.0000 N   0  0
   33.2582  -20.4897    0.0000 N   0  0
   33.4797  -22.7345    0.0000 N   0  0
   31.0774  -23.3701    0.0000 C   0  0
   34.1851  -21.5335    0.0000 N   0  0
   23.2317  -18.2052    0.0000 N   0  0
   22.0374  -18.9255    0.0000 C   0  0
   20.8163  -18.2458    0.0000 C   0  0
   22.0629  -20.3198    0.0000 O   0  0
   20.7919  -16.8511    0.0000 N   0  0
   19.6200  -18.9632    0.0000 C   0  0
   19.1878  -20.2921    0.0000 C   0  0
   18.4903  -18.1431    0.0000 N   0  0
   17.3588  -18.9661    0.0000 C   0  0
   17.7928  -20.2921    0.0000 S   0  0
   16.0317  -18.5370    0.0000 N   0  0
   21.9877  -16.1327    0.0000 O   0  0
   23.2077  -16.8089    0.0000 C   0  0
   25.9525  -20.3207    0.0000 N   0  0
   25.9582  -18.9330    0.0000 C   0  0  1  0  0  0
   24.5648  -18.9330    0.0000 C   0  0  1  0  0  0
   24.5648  -20.3266    0.0000 C   0  0
   23.5793  -21.3178    0.0000 O   0  0
   23.2317  -18.2052    0.0000 N   0  0
   22.0374  -18.9255    0.0000 C   0  0
   20.8163  -18.2458    0.0000 C   0  0
   20.7919  -16.8511    0.0000 N   0  0
   21.9877  -16.1327    0.0000 O   0  0
   23.2077  -16.8089    0.0000 C   0  0
   19.6200  -18.9632    0.0000 C   0  0
   19.1878  -20.2921    0.0000 C   0  0
   17.7928  -20.2921    0.0000 S   0  0
   17.3588  -18.9661    0.0000 C   0  0
   16.0317  -18.5370    0.0000 N   0  0
   18.4903  -18.1431    0.0000 N   0  0
   22.0629  -20.3198    0.0000 O   0  0
   27.1651  -18.2449    0.0000 S   0  0
   28.3604  -18.9446    0.0000 C   0  0
   28.3546  -20.3323    0.0000 C   0  0
   29.5556  -21.0379    0.0000 C   0  0
   30.7683  -20.3440    0.0000 S   0  0
   31.9753  -21.0496    0.0000 C   0  0
   32.1210  -22.4372    0.0000 N   0  0
   33.4797  -22.7345    0.0000 N   0  0
   34.1851  -21.5335    0.0000 N   0  0
   33.2582  -20.4897    0.0000 N   0  0
   31.0774  -23.3701    0.0000 C   0  0
   27.1477  -21.0203    0.0000 C   0  0
   27.1417  -22.4139    0.0000 C   0  0
   25.9291  -23.1076    0.0000 O   0  0
   28.3487  -23.1193    0.0000 O   0  0
 29 31  1  0
  6 10  1  0
 25 32  1  0
  7 11  1  0
 32 33  1  0
  8 12  1  0
  8 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
  4  5  1  0
  7 10  1  0
 18 20  2  0
  5 21  1  1
  1  2  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1  3  1  0
 23 25  2  0
  1  4  1  0
 23 26  1  0
  2  5  1  0
  2  6  1  1
  3  7  2  0
  3  8  1  0
 27 26  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 27  1  0
  4  9  2  0
 48 49  1  0
 52 53  1  0
 42 43  1  0
 54 55  1  0
 43 44  1  0
 64 65  1  0
 64 66  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 61  2  0
 58 59  1  0
 58 62  1  0
 61 60  1  0
 37 36  1  0
 54 53  1  0
 59 60  2  0
 36 39  1  1
 34 35  1  0
 39 40  1  0
 40 41  1  0
 40 51  2  0
 34 63  1  0
 41 42  2  0
 34 37  1  0
 41 45  1  0
 35 36  1  0
 35 52  1  1
 63 54  2  0
 63 64  1  0
 46 45  2  0
 45 50  1  0
 50 48  2  0
 48 47  1  0
 47 46  1  0
 37 38  2  0
M  END
> <Source_Id>
9470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Transferred to D01739 ///"

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)\c4csc(N)n4.CO\N=C(/C(=O)N[C@H]5[C@H]6SCC(=C(N6C5=O)C(=O)O)CSc7nnnn7C)\c8csc(N)n8

> <MMDid>
38908

> <Molecular_Formula>
C32H34N18O10S6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
18

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.102958

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
   29.8897  -14.4198    0.0000 C   0  0
   29.8897  -15.8198    0.0000 C   0  0
   31.1020  -16.5197    0.0000 C   0  0
   32.3144  -15.8198    0.0000 C   0  0
   32.3144  -14.4198    0.0000 C   0  0
   31.1020  -13.7199    0.0000 C   0  0
   28.6773  -16.5197    0.0000 N   0  0
   28.6773  -17.9197    0.0000 C   0  0
   29.8897  -18.6196    0.0000 C   0  0
   31.1020  -17.9197    0.0000 C   0  0
   33.5519  -16.5197    0.0000 C   0  0
   34.7643  -15.8198    0.0000 C   0  0
   35.9766  -16.5197    0.0000 N   0  0
   37.1890  -15.8198    0.0000 C   0  0
   38.4014  -16.5197    0.0000 C   0  0
   33.5581  -17.9194    0.0000 O   0  0
   34.7643  -14.4200    0.0000 C   0  0
   37.1890  -14.4199    0.0000 C   0  0
   33.5520  -13.7201    0.0000 C   0  0
   28.6773  -13.7199    0.0000 O   0  0
   27.4819  -18.6100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 12 17  1  0
 14 18  1  0
 17 19  1  0
  1 20  1  0
  8 21  2  0
M  END
> <Source_Id>
9471

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Procaterol hydrochloride"

> <Canonical_Smiles>
CCC(NC(C)C)C(O)c1ccc(O)c2NC(=O)C=Cc12

> <MMDid>
38909

> <Molecular_Formula>
C16H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.163043

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    6.8546   -6.4433    0.0000 C   0  0  1  0  0  0
    6.8546   -7.8009    0.0000 C   0  0
    8.1443   -7.8009    0.0000 N   0  0
    8.1443   -6.4433    0.0000 C   0  0  2  0  0  0
    9.4340   -8.2081    0.0000 C   0  0
   10.2486   -7.1221    0.0000 C   0  0
    9.4340   -6.0360    0.0000 S   0  0
    9.8414   -9.4978    0.0000 C   0  0
   11.1989   -9.4978    0.0000 O   0  5
    9.0946  -10.5839    0.0000 O   0  0
    5.6437   -5.7441    0.0000 C   0  0  1  0  0  0
    4.4327   -6.4433    0.0000 C   0  0
    5.6437   -8.5000    0.0000 O   0  0
    5.6440   -4.3304    0.0000 O   0  0
   11.6199   -7.1224    0.0000 C   0  0
   12.4509   -8.2667    0.0000 O   0  0
   13.7960   -7.8300    0.0000 C   0  0
   13.7963   -6.4157    0.0000 C   0  0
   12.4514   -5.9785    0.0000 C   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  4  7  1  1
  5  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
  2 13  2  0
 11 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
  6 15  1  6
M  CHG  1   9  -1
M  END
> <Source_Id>
9480

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Faropenem sodium"

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)[O-])C3CCCO3

> <MMDid>
38910

> <Molecular_Formula>
C12H14NO5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
284.058721

$$$$

  SciTegic01210911002D

 46 50  0  0  1  0            999 V2000
   22.1552  -16.1088    0.0000 N   0  0
   23.3683  -16.8070    0.0000 C   0  0
   24.5813  -16.1017    0.0000 C   0  0
   25.7942  -16.7999    0.0000 C   0  0  1  0  0  0
   27.0002  -16.0947    0.0000 C   0  0
   28.2132  -16.7929    0.0000 O   0  5
   22.0095  -14.7097    0.0000 C   0  0
   20.8841  -16.6751    0.0000 C   0  0
   19.9439  -15.6381    0.0000 C   0  0  1  0  0  0
   20.6434  -14.4282    0.0000 C   0  0  2  0  0  0
   19.9410  -13.2199    0.0000 C   0  0
   18.5460  -13.2214    0.0000 C   0  0
   17.8534  -14.4314    0.0000 C   0  0
   18.5487  -15.6396    0.0000 C   0  0
   23.3713  -18.2104    0.0000 O   0  0
   25.7973  -18.2033    0.0000 C   0  0
   26.9971  -14.6913    0.0000 O   0  0
   27.0081  -18.8988    0.0000 C   0  0
   27.0103  -20.2974    0.0000 C   0  0
   28.2281  -21.0000    0.0000 C   0  0
   29.4429  -20.2921    0.0000 C   0  0
   29.4398  -18.8887    0.0000 C   0  0
   28.2220  -18.1932    0.0000 C   0  0
   22.1552  -16.1088    0.0000 N   0  0
   23.3683  -16.8070    0.0000 C   0  0
   23.3713  -18.2104    0.0000 O   0  0
   24.5813  -16.1017    0.0000 C   0  0
   25.7942  -16.7999    0.0000 C   0  0  1  0  0  0
   27.0002  -16.0947    0.0000 C   0  0
   28.2132  -16.7929    0.0000 O   0  5
   26.9971  -14.6913    0.0000 O   0  0
   25.7973  -18.2033    0.0000 C   0  0
   27.0081  -18.8988    0.0000 C   0  0
   27.0103  -20.2974    0.0000 C   0  0
   28.2281  -21.0000    0.0000 C   0  0
   29.4429  -20.2921    0.0000 C   0  0
   29.4398  -18.8887    0.0000 C   0  0
   28.2220  -18.1932    0.0000 C   0  0
   22.0095  -14.7097    0.0000 C   0  0
   20.6434  -14.4282    0.0000 C   0  0  2  0  0  0
   19.9439  -15.6381    0.0000 C   0  0  1  0  0  0
   18.5487  -15.6396    0.0000 C   0  0
   17.8534  -14.4314    0.0000 C   0  0
   18.5460  -13.2214    0.0000 C   0  0
   19.9410  -13.2199    0.0000 C   0  0
   20.8841  -16.6751    0.0000 C   0  0
  4  5  1  0
  1  2  1  0
  5  6  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  6
  2 15  2  0
  2  3  1  0
  4 16  1  1
  1  7  1  0
  5 17  2  0
  7 10  1  0
 16 18  1  0
  9  8  1  0
  8  1  1  0
  3  4  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 28 29  1  0
 24 25  1  0
 29 30  1  0
 41 40  1  0
 40 45  1  6
 45 44  1  0
 44 43  1  0
 43 42  1  0
 41 42  1  6
 25 26  2  0
 25 27  1  0
 28 32  1  1
 24 39  1  0
 29 31  2  0
 39 40  1  0
 32 33  1  0
 41 46  1  0
 46 24  1  0
 27 28  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  CHG  2   6  -1  30  -1
M  END
> <Source_Id>
9482

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Kad 1229"

> <Canonical_Smiles>
[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc3ccccc3.[O-]C(=O)[C@H](CC(=O)N4C[C@H]5CCCC[C@H]5C4)Cc6ccccc6

> <MMDid>
38911

> <Molecular_Formula>
C38H48N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
628.35014

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
   29.1222  -17.0668    0.0000 C   0  0  2  0  0  0
   29.1222  -18.4497    0.0000 N   0  0
   30.3199  -19.1409    0.0000 C   0  0
   31.5174  -18.4497    0.0000 C   0  0
   31.5174  -17.0668    0.0000 C   0  0
   30.3199  -16.3754    0.0000 S   0  0
   27.7393  -17.0668    0.0000 C   0  0  1  0  0  0
   27.7393  -18.4497    0.0000 C   0  0
   26.5420  -16.3754    0.0000 N   0  0
   25.3444  -17.0668    0.0000 C   0  0
   25.3444  -18.4497    0.0000 O   0  0
   26.5420  -19.1409    0.0000 O   0  0
   24.1468  -16.3754    0.0000 C   0  0  2  0  0  0
   32.7332  -19.1520    0.0000 C   0  0
   30.3199  -20.5236    0.0000 C   0  0
   29.1056  -21.2247    0.0000 O   0  0
   31.5006  -21.2053    0.0000 O   0  5
   22.9300  -17.0784    0.0000 N   0  0
   21.7338  -16.3878    0.0000 C   0  0
   33.9355  -18.4579    0.0000 S   0  0
   35.1328  -19.1495    0.0000 C   0  0
   35.6025  -20.5196    0.0000 N   0  0
   36.9856  -20.4774    0.0000 N   0  0
   37.3732  -19.0785    0.0000 N   0  0
   36.2295  -18.2996    0.0000 N   0  0
   36.2295  -16.8915    0.0000 C   0  0
   20.5039  -17.0976    0.0000 C   0  0
   24.1465  -14.9285    0.0000 C   0  0
   25.3767  -14.2179    0.0000 C   0  0
   25.3764  -12.8024    0.0000 C   0  0
   24.1505  -12.0950    0.0000 C   0  0
   22.9202  -12.8057    0.0000 C   0  0
   22.9205  -14.2211    0.0000 C   0  0
   24.1502  -10.6822    0.0000 O   0  0
   21.7342  -14.9994    0.0000 O   0  0
   19.2660  -16.3822    0.0000 C   0  0
   18.0399  -17.0894    0.0000 C   0  0
   18.0393  -18.5049    0.0000 C   0  0
   19.2772  -19.2203    0.0000 N   0  0
   20.5034  -18.5130    0.0000 C   0  0
   19.2666  -14.9993    0.0000 O   0  0
   16.8197  -19.2086    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
 25 26  1  0
 19 27  1  0
 13 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 28 33  1  0
 31 34  1  0
 19 35  2  0
 27 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 27 40  1  0
 36 41  1  0
 38 42  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
9488

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefpiramide sodium"

> <Canonical_Smiles>
Cc1cc(O)c(cn1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)c5ccc(O)cc5

> <MMDid>
38912

> <Molecular_Formula>
C25H23N8O7S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
611.112565

$$$$

  SciTegic01210911002D

 22 20  0  0  0  0            999 V2000
    8.1028  -11.7978    0.0000 C   0  0
    9.3212  -12.4904    0.0000 C   0  0
    6.8947  -12.4904    0.0000 C   0  0
    8.1028  -10.4007    0.0000 C   0  0
    9.3212  -13.9060    0.0000 C   0  0
   10.5292  -11.7918    0.0000 O   0  0
    6.8947  -13.9060    0.0000 C   0  0
    9.3036   -9.7024    0.0000 O   0  0
    6.8888   -9.7081    0.0000 O   0  0
    8.1028  -14.6161    0.0000 C   0  0
   11.7430  -12.4844    0.0000 C   0  0
   12.9440  -11.7861    0.0000 C   0  0
   11.7430  -13.8815    0.0000 O   0  0
   20.1666  -13.4506    0.0000 C   0  0
   18.9703  -14.1824    0.0000 O   0  5
   21.3887  -14.1250    0.0000 C   0  0
   20.1800  -11.9581    0.0000 O   0  0
   22.5850  -13.3932    0.0000 N   0  0
   20.1578   -8.4054    0.0000 C   0  0
   20.1508   -7.0071    0.0000 O   0  0
   18.9496   -9.1141    0.0000 O   0  5
   21.3733   -9.1019    0.0000 O   0  5
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  7 10  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  1  0
 19 21  1  0
 19 22  1  0
 19 20  2  0
M  CHG  3  15  -1  21  -1  22  -1
M  END
> <Source_Id>
9493

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bufferin"

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)O.NCC(=O)[O-].[O-]C(=O)[O-]

> <MMDid>
38913

> <Molecular_Formula>
C12H12NO9

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
314.049562

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
   18.2306  -14.5033    0.0000 C   0  0
   18.2306  -15.9298    0.0000 C   0  0
   19.4350  -13.7957    0.0000 C   0  0
   16.9267  -14.0705    0.0000 N   0  0
   19.4350  -16.6140    0.0000 N   0  0
   16.9267  -16.3625    0.0000 N   0  0
   20.6570  -14.5324    0.0000 N   0  0
   19.4350  -12.4159    0.0000 O   0  0
   16.1083  -15.2281    0.0000 C   0  0
   16.3072  -12.7899    0.0000 C   0  0
   20.6570  -15.8772    0.0000 C   0  0
   19.4350  -18.0464    0.0000 C   0  0
   21.9258  -13.7084    0.0000 C   0  0
   21.9082  -16.5321    0.0000 O   0  0
   29.7084  -15.0377    0.0000 C   0  0
   30.9149  -15.7371    0.0000 C   0  0
   28.4902  -15.7371    0.0000 C   0  0
   29.7142  -13.7789    0.0000 C   0  0
   30.9149  -17.1360    0.0000 C   0  0
   28.4902  -17.1360    0.0000 C   0  0
   28.4960  -13.0679    0.0000 O   0  0
   30.9206  -13.0739    0.0000 O   0  5
   29.7084  -17.8412    0.0000 C   0  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
 11 14  2  0
  6  9  2  0
  7 11  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 20 23  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
9494

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium caffeine benzoate"

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(C)c2C1=O.[O-]C(=O)c3ccccc3

> <MMDid>
38914

> <Molecular_Formula>
C15H15N4O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
315.108782

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   32.3787  -19.8801    0.0000 C   0  0
   31.5323  -18.7516    0.0000 C   0  0
   31.8850  -17.4115    0.0000 C   0  0
   33.1545  -16.7768    0.0000 C   0  0
   33.7893  -19.8801    0.0000 C   0  0
   34.3536  -17.4115    0.0000 C   0  0
   34.6357  -18.8222    0.0000 C   0  0
   30.6859  -16.6357    0.0000 C   0  0
   29.6280  -17.5526    0.0000 C   0  0
   30.1217  -18.7516    0.0000 C   0  0
   29.3458  -19.8801    0.0000 C   0  0
   30.6859  -15.2251    0.0000 S   0  0
   35.5526  -16.5652    0.0000 C   0  0
   36.7516  -17.2705    0.0000 C   0  0
   35.5526  -15.1545    0.0000 C   0  0
   30.6859  -13.8144    0.0000 O   0  5
   29.2753  -15.2251    0.0000 O   0  0
   32.0966  -15.2251    0.0000 O   0  0
   27.9395  -19.9103    0.0000 C   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
 10 11  1  0
  8 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 12 17  2  0
 12 18  2  0
 11 19  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
9495

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate"

> <Canonical_Smiles>
CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-]

> <MMDid>
38915

> <Molecular_Formula>
C15H17O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
277.089292

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
   17.1189  -11.4745    0.0000 C   0  0
   15.9899  -10.7970    0.0000 C   0  0  1  0  0  0
   18.2932  -10.7970    0.0000 C   0  0  1  0  0  0
   17.1189  -12.7842    0.0000 C   0  0
   14.8155  -11.4745    0.0000 C   0  0
   15.9899   -9.4872    0.0000 C   0  0
   18.3141   -9.5195    0.0000 C   0  0  1  0  0  0
   15.9899  -13.4617    0.0000 C   0  0
   14.8155  -12.7842    0.0000 C   0  0
   13.6412  -10.7970    0.0000 C   0  0
   17.1642   -8.8098    0.0000 C   0  0
   18.3837   -8.1322    0.0000 C   0  0
   13.6863  -13.4617    0.0000 C   0  0
   12.5121  -11.4745    0.0000 C   0  0
   12.5121  -12.7842    0.0000 C   0  0
   11.3377  -13.4617    0.0000 O   0  0
   10.2086  -12.7842    0.0000 S   0  0
    8.8537  -12.1519    0.0000 O   0  0
    9.5311  -14.0941    0.0000 O   0  0
   10.8409  -11.5196    0.0000 O   0  5
   20.6419  -10.7970    0.0000 C   0  0
   20.6419   -9.4421    0.0000 C   0  0
   19.4676   -8.7645    0.0000 C   0  0
   19.4606   -7.3673    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  9 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  7 11  1  0
  8  9  1  0
 14 15  1  0
  2  6  1  1
  3 21  1  1
 21 22  1  0
 22 23  1  0
  7 23  1  0
 23 24  2  0
M  CHG  1  20  -1
M  END
> <Source_Id>
9497

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium equilin sulfate"

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

> <MMDid>
38916

> <Molecular_Formula>
C18H19O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
347.094772

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
   21.2800  -12.4600    0.0000 C   0  0
   21.2800  -13.8600    0.0000 C   0  0
   22.4700  -14.5600    0.0000 C   0  0
   23.7300  -13.8600    0.0000 C   0  0
   23.7300  -12.4600    0.0000 N   0  0
   22.4700  -11.7600    0.0000 C   0  0
   24.9200  -11.7600    0.0000 O   0  5
   24.9200  -14.5600    0.0000 S   0  0
   28.9100  -14.5600    0.0000 O   0  5
   32.5500  -13.8600    0.0000 C   0  0
   32.5500  -12.4600    0.0000 C   0  0
   31.3600  -11.7600    0.0000 C   0  0
   30.1000  -12.4600    0.0000 C   0  0
   30.1000  -13.8600    0.0000 N   0  0
   31.3600  -14.5600    0.0000 C   0  0
   28.9100  -11.7600    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  2  0
 14  9  1  0
 13 16  2  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
9501

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pyrithione zinc"

> <Canonical_Smiles>
[O-]N1C=CC=CC1=S.[O-]N2C=CC=CC2=S

> <MMDid>
38917

> <Molecular_Formula>
C10H8N2O2S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
252.001622

$$$$

  SciTegic01210911002D

 53 52  0  0  1  0            999 V2000
   30.8112  -22.3825    0.0000 C   0  0
   30.8112  -20.9823    0.0000 C   0  0
   32.0248  -23.0826    0.0000 C   0  0
   29.5977  -23.0826    0.0000 N   0  0
   32.0248  -20.2823    0.0000 C   0  0
   29.5918  -20.2764    0.0000 I   0  0
   33.2383  -22.3884    0.0000 C   0  0
   32.0188  -24.4828    0.0000 I   0  0
   28.3841  -22.3942    0.0000 C   0  0
   33.2383  -20.9882    0.0000 C   0  0
   32.0248  -18.8821    0.0000 C   0  0
   34.4519  -23.0769    0.0000 N   0  0
   27.1823  -23.0885    0.0000 C   0  0
   28.3783  -20.9882    0.0000 O   0  0
   34.4519  -20.2707    0.0000 I   0  0
   30.8112  -18.1820    0.0000 O   0  0
   33.2383  -18.1820    0.0000 O   0  5
   35.6594  -22.3768    0.0000 C   0  0
   36.8671  -23.0709    0.0000 C   0  0
   35.6537  -20.9765    0.0000 O   0  0
   26.7512  -15.3718    0.0000 C   0  0
   27.9666  -14.7173    0.0000 C   0  0
   27.9666  -13.3148    0.0000 C   0  0
   26.7979  -12.6135    0.0000 C   0  0
   25.5824  -13.3148    0.0000 C   0  0
   25.5824  -14.6706    0.0000 C   0  0
   24.3201  -15.3718    0.0000 N   0  0
   24.3669  -12.5668    0.0000 I   0  0
   26.7979  -11.2110    0.0000 C   0  0
   28.0134  -10.5097    0.0000 O   0  0
   25.5824  -10.5097    0.0000 O   0  0
   29.1822  -12.6135    0.0000 I   0  0
   29.1822  -15.4186    0.0000 N   0  0
   26.7512  -16.7744    0.0000 I   0  0
   23.1046  -14.6238    0.0000 C   0  0
   21.8891  -15.3251    0.0000 C   0  0
   23.1046  -13.2213    0.0000 O   0  0
   30.3977  -14.7173    0.0000 C   0  0
   31.6132  -15.4186    0.0000 C   0  0
   30.3977  -13.3148    0.0000 O   0  0
   33.0138  -13.1835    0.0000 C   0  0
   34.2278  -12.4831    0.0000 N   0  0
   35.4418  -13.1835    0.0000 C   0  0
   36.6558  -12.4831    0.0000 C   0  0  1  0  0  0
   37.8698  -13.1835    0.0000 C   0  0  2  0  0  0
   39.0838  -12.4831    0.0000 C   0  0  1  0  0  0
   40.2978  -13.1368    0.0000 C   0  0  1  0  0  0
   41.4652  -12.4364    0.0000 C   0  0
   42.6791  -13.1368    0.0000 O   0  0
   36.6558  -11.0823    0.0000 O   0  0
   37.8698  -14.5842    0.0000 O   0  0
   39.0371  -11.0823    0.0000 O   0  0
   40.2978  -14.5842    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 10  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 22 33  1  0
 21 34  1  0
 27 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 44 50  1  6
 45 51  1  6
 46 52  1  6
 47 53  1  1
M  CHG  1  17  -1
M  STY  1   1 GEN
M  SLB  1   1   2
M  SCN  1   1 HT 
M  SAL   1 15  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
M  SAL   1 15  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
M  SAL   1  3  51  52  53
M  SDI   1  4   20.1600  -17.1500   20.1600   -9.5900
M  SDI   1  4   43.6100   -9.5900   43.6100  -17.1500
M  END
> <Source_Id>
9502

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meglumine sodium amidotrizoate"

> <Canonical_Smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I.CC(=O)Nc2c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c2I

> <MMDid>
38918

> <Molecular_Formula>
C29H34I6N5O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1421.641574

$$$$

  SciTegic01210911002D

 34 38  0  0  1  0            999 V2000
   25.8725  -12.3111    0.0000 C   0  0
   25.8725  -13.7014    0.0000 C   0  0
   27.1238  -14.3965    0.0000 C   0  0
   28.3055  -13.7014    0.0000 C   0  0
   28.3055  -12.3111    0.0000 C   0  0
   27.1238  -11.6160    0.0000 C   0  0
   29.6262  -14.1880    0.0000 N   0  0
   30.4604  -13.0063    0.0000 C   0  0
   29.6262  -11.8941    0.0000 C   0  0
   24.6908  -11.6160    0.0000 O   0  0
   23.4396  -12.3111    0.0000 C   0  0
   24.6908  -14.3965    0.0000 O   0  0
   23.4396  -13.7014    0.0000 C   0  0
   31.8506  -12.9862    0.0000 C   0  0  1  0  0  0
   32.5719  -14.1948    0.0000 C   0  0
   32.5198  -11.7876    0.0000 N   0  0
   33.9360  -11.7678    0.0000 C   0  0
   31.8001  -10.5816    0.0000 C   0  0
   30.3912  -10.6021    0.0000 C   0  0
   33.9360  -14.2449    0.0000 C   0  0  1  0  0  0
   34.6422  -12.9525    0.0000 C   0  0  2  0  0  0
   34.6544  -15.3783    0.0000 C   0  0
   36.0215  -12.9332    0.0000 C   0  0  1  0  0  0
   36.7351  -14.1299    0.0000 O   0  0
   36.0575  -15.4126    0.0000 C   0  0
   33.9819  -16.6691    0.0000 C   0  0
   32.6153  -16.6269    0.0000 O   0  0
   34.7171  -17.8154    0.0000 O   0  0
   36.6980  -11.7223    0.0000 C   0  0
   31.9473  -17.8402    0.0000 C   0  0
   30.5299  -17.8684    0.0000 C   0  0
   29.8573  -19.0889    0.0000 N   0  0
   28.4445  -19.1165    0.0000 C   0  0
   30.5854  -20.2936    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  9  1  0
 20 15  1  1
 21 17  1  1
 20 22  1  0
 21 23  1  0
 21 20  1  0
 23 24  1  0
 24 25  1  0
 22 25  2  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  6
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <Source_Id>
9506

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimethylaminoethyl reserpilinate dihydrochloride"

> <Canonical_Smiles>
COc1cc2[nH]c3[C@H]4C[C@H]5[C@@H](CN4CCc3c2cc1OC)[C@H](C)OC=C5C(=O)OCCN(C)C

> <MMDid>
38919

> <Molecular_Formula>
C26H35N3O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.257672

$$$$

  SciTegic01210911002D

 44 45  0  0  1  0            999 V2000
   12.3916  -14.4211    0.0000 C   0  0  2  0  0  0
   12.3916  -15.8212    0.0000 C   0  0  1  0  0  0
   13.6041  -16.5212    0.0000 C   0  0  1  0  0  0
   14.8167  -15.8212    0.0000 C   0  0  2  0  0  0
   14.8167  -14.4211    0.0000 C   0  0  2  0  0  0
   13.6041  -13.7211    0.0000 O   0  0
   16.0305  -13.7203    0.0000 S   0  0
   16.0305  -12.3209    0.0000 C   0  0
   16.0325  -16.5223    0.0000 O   0  0
   17.2452  -15.8223    0.0000 C   0  0
   18.4579  -16.5223    0.0000 C   0  0
   19.6705  -15.8223    0.0000 C   0  0
   20.8831  -16.5223    0.0000 C   0  0
   22.0958  -15.8223    0.0000 C   0  0
   23.3084  -16.5223    0.0000 C   0  0
   24.5210  -15.8223    0.0000 C   0  0
   25.7336  -16.5223    0.0000 C   0  0
   26.9462  -15.8223    0.0000 C   0  0
   28.1588  -16.5223    0.0000 C   0  0
   29.3714  -15.8223    0.0000 C   0  0
   30.5840  -16.5223    0.0000 C   0  0
   31.7966  -15.8223    0.0000 C   0  0
   33.0093  -16.5223    0.0000 C   0  0
   34.2218  -15.8223    0.0000 C   0  0
   35.4346  -16.5223    0.0000 C   0  0
   13.6041  -17.9226    0.0000 O   0  0
   11.1795  -16.5209    0.0000 O   0  0
   11.1804  -13.7218    0.0000 C   0  0
    9.9670  -14.4223    0.0000 N   0  0
   11.1804  -12.3217    0.0000 C   0  0
    9.9671  -11.6212    0.0000 Cl  0  0
   12.3923  -11.6220    0.0000 C   0  0
    8.7533  -13.7220    0.0000 C   0  0
    7.5406  -14.4220    0.0000 C   0  0  1  0  0  0
    8.7531  -12.3217    0.0000 O   0  0
    6.2599  -13.8519    0.0000 N   0  0
    5.3220  -14.8936    0.0000 C   0  0
    6.0228  -16.1077    0.0000 C   0  0  1  0  0  0
    7.3941  -15.8162    0.0000 C   0  0
    5.9718  -12.4958    0.0000 C   0  0
    5.4593  -17.3740    0.0000 C   0  0
    4.0475  -17.5228    0.0000 C   0  0
    3.4842  -18.7885    0.0000 C   0  0
   17.2452  -14.4195    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  3 26  1  1
  2 27  1  1
  1 28  1  1
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 34 33  1  6
 33 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 36 40  1  0
 38 41  1  1
 41 42  1  0
 42 43  1  0
 10 44  2  0
M  END
> <Source_Id>
9515

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clindamycin palmitate hydrochloride"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)C(NC(=O)[C@@H]2C[C@@H](CCC)CN2C)C(C)Cl

> <MMDid>
38920

> <Molecular_Formula>
C34H63ClN2O6S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.40953671

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   17.5726  -26.3110    0.0000 C   0  0  2  0  0  0
   17.5726  -27.7109    0.0000 N   0  0
   18.7851  -28.4108    0.0000 C   0  0
   19.9976  -27.7109    0.0000 C   0  0
   19.9976  -26.3110    0.0000 C   0  0
   18.7851  -25.6110    0.0000 S   0  0
   16.1726  -26.3110    0.0000 C   0  0  1  0  0  0
   16.1726  -27.7109    0.0000 C   0  0
   14.9603  -25.6110    0.0000 N   0  0
   13.7476  -26.3110    0.0000 C   0  0
   13.7476  -27.7109    0.0000 O   0  0
   14.9603  -28.4108    0.0000 O   0  0
   12.5352  -25.6110    0.0000 C   0  0  2  0  0  0
   21.2286  -28.4220    0.0000 C   0  0
   18.7851  -29.8107    0.0000 C   0  0
   17.5557  -30.5206    0.0000 O   0  0
   19.9806  -30.5011    0.0000 O   0  5
   22.4380  -27.7239    0.0000 N   0  3
   23.6507  -28.4241    0.0000 C   0  0
   24.8635  -27.7239    0.0000 C   0  0
   24.8635  -26.3237    0.0000 C   0  0
   23.6507  -25.6235    0.0000 C   0  0
   22.4380  -26.3237    0.0000 C   0  0
   26.0706  -25.6267    0.0000 C   0  0
   27.2632  -26.3155    0.0000 N   0  0
   26.0707  -24.2230    0.0000 O   0  0
   11.3161  -26.3149    0.0000 S   0  0
   12.5352  -24.2231    0.0000 C   0  0
   11.3158  -27.7236    0.0000 O   0  0
   11.3161  -24.9146    0.0000 O   0  0
    9.9158  -26.3149    0.0000 O   0  5
   13.7469  -23.5236    0.0000 C   0  0
   13.7469  -22.1232    0.0000 C   0  0
   12.5341  -21.4231    0.0000 C   0  0
   11.3225  -22.1226    0.0000 C   0  0
   11.3225  -23.5230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 13 28  1  6
 27 29  2  0
 27 30  2  0
 27 31  1  0
 28 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 36  1  0
M  CHG  3  17  -1  18   1  31  -1
M  END
> <Source_Id>
9518

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefsulodin sodium"

> <Canonical_Smiles>
NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])C3=O)C(=O)[O-])cc1

> <MMDid>
38921

> <Molecular_Formula>
C22H19N4O8S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
531.063884

$$$$

  SciTegic01210911002D

 39 36  0  0  1  0            999 V2000
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  2  0  0  0
   30.7366  -15.8925    0.0000 C   0  0  1  0  0  0
   31.9472  -15.1916    0.0000 C   0  0  2  0  0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  5
   33.1577  -17.2942    0.0000 O   0  0
   31.9472  -13.7899    0.0000 O   0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  1  0  0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -15.8925    0.0000 C   0  0  2  0  0  0
   30.7366  -17.2942    0.0000 O   0  0
   31.9472  -15.1916    0.0000 C   0  0  1  0  0  0
   31.9472  -13.7899    0.0000 O   0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  5
   33.1577  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  1  0  0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -15.8925    0.0000 C   0  0  2  0  0  0
   30.7366  -17.2942    0.0000 O   0  0
   31.9472  -15.1916    0.0000 C   0  0  1  0  0  0
   31.9472  -13.7899    0.0000 O   0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  5
   33.1577  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
  3  4  1  0
  6 10  1  1
  4 11  1  1
  4  5  1  0
  5 12  1  1
  1  2  1  0
  3 13  1  6
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  7  9  2  0
 16 17  1  0
 21 22  1  1
 17 18  1  1
 17 19  1  0
 19 20  1  1
 14 15  1  0
 16 26  1  6
 19 21  1  0
 21 23  1  0
 15 16  1  0
 23 24  1  0
 23 25  2  0
 29 30  1  0
 34 35  1  1
 30 31  1  1
 30 32  1  0
 32 33  1  1
 27 28  1  0
 29 39  1  6
 32 34  1  0
 34 36  1  0
 28 29  1  0
 36 37  1  0
 36 38  2  0
M  CHG  3   8  -1  24  -1  37  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30
M  SAL   1  9  31  32  33  34  35  36  37  38  39
M  SPA   1 13   1   2   3   4  11   5  12   6  10   7   8   9  13
M  SMT   1 3
M  SDI   1  4   24.8500  -18.2700   24.8500  -12.9500
M  SDI   1  4   35.3500  -12.9500   35.3500  -18.2700
M  END
> <Source_Id>
9519

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ferric gluconate"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
38922

> <Molecular_Formula>
C18H33O21

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
585.149793

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
   22.3759  -14.3262    0.0000 C   0  0
   22.3759  -15.7262    0.0000 C   0  0
   23.5883  -16.4262    0.0000 C   0  0
   24.8006  -15.7262    0.0000 N   0  0
   24.8006  -14.3262    0.0000 C   0  0
   23.5883  -13.6263    0.0000 C   0  0
   21.1635  -13.6263    0.0000 C   0  0
   19.9511  -14.3262    0.0000 C   0  0
   19.9511  -15.7262    0.0000 C   0  0
   21.1635  -16.4262    0.0000 C   0  0
   18.6197  -13.8936    0.0000 O   0  0
   17.7968  -15.0262    0.0000 C   0  0
   18.6197  -16.1588    0.0000 O   0  0
   26.0144  -16.4270    0.0000 C   0  0
   21.1635  -17.8260    0.0000 O   0  0
   22.3753  -18.5256    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
  4 14  1  0
 10 15  1  0
 15 16  1  0
M  END
> <Source_Id>
9524

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydrocotarnine hydrochloride"

> <Canonical_Smiles>
COc1c2CN(C)CCc2cc3OCOc13

> <MMDid>
38923

> <Molecular_Formula>
C12H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.105194

$$$$

  SciTegic01210911002D

 22 22  0  0  1  0            999 V2000
   15.2952  -17.2297    0.0000 C   0  0  2  0  0  0
   15.2952  -18.6308    0.0000 C   0  0  1  0  0  0
   16.5124  -19.3347    0.0000 C   0  0  1  0  0  0
   17.7225  -18.6308    0.0000 C   0  0  2  0  0  0
   17.7225  -17.2297    0.0000 C   0  0  1  0  0  0
   16.5124  -16.5327    0.0000 O   0  0
   14.0884  -16.5321    0.0000 O   0  0
   18.9372  -19.3339    0.0000 O   0  0
   14.0884  -19.3354    0.0000 O   0  0
   16.5141  -20.7358    0.0000 O   0  0
   18.9372  -16.5336    0.0000 O   0  0
   18.9279  -15.1317    0.0000 C   0  0  1  0  0  0
   20.1389  -14.4278    0.0000 C   0  0  1  0  0  0
   21.3499  -15.1317    0.0000 C   0  0  2  0  0  0
   22.5607  -14.4278    0.0000 C   0  0
   23.7646  -15.1317    0.0000 O   0  0
   17.7171  -14.4347    0.0000 C   0  0  1  0  0  0
   16.5061  -15.1388    0.0000 C   0  0
   15.2952  -14.4418    0.0000 O   0  0
   20.1389  -13.0267    0.0000 O   0  0
   21.3499  -16.5327    0.0000 O   0  0
   17.7100  -13.0338    0.0000 O   0  0
  4  5  1  0
 12 11  1  6
  5  6  1  0
 12 13  1  0
  6  1  1  0
 13 14  1  0
 14 15  1  0
  1  7  1  1
 15 16  1  0
 12 17  1  0
  4  8  1  6
 17 18  1  0
  1  2  1  0
 18 19  1  0
  2  9  1  1
 13 20  1  6
  2  3  1  0
 14 21  1  6
  3 10  1  1
 17 22  1  1
  3  4  1  0
  5 11  1  1
M  END
> <Source_Id>
9526

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lactitol dihydrate"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO

> <MMDid>
38924

> <Molecular_Formula>
C11H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.116215

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
   20.8302  -17.3839    0.0000 C   0  0
   20.8302  -18.7860    0.0000 C   0  0
   22.0454  -19.4871    0.0000 N   0  0
   23.2606  -18.7860    0.0000 C   0  0
   23.2606  -17.3839    0.0000 C   0  0
   22.0454  -16.6828    0.0000 C   0  0
   19.6150  -19.4871    0.0000 O   0  0
   24.4757  -19.4871    0.0000 C   0  0
   19.6150  -16.6828    0.0000 C   0  0
   18.3998  -15.9818    0.0000 N   0  0
   24.4757  -16.6828    0.0000 C   0  0
   25.6909  -17.3839    0.0000 C   0  0
   26.9061  -16.6828    0.0000 N   0  0
   26.9061  -15.2807    0.0000 C   0  0
   25.6909  -14.5796    0.0000 C   0  0
   24.4757  -15.2807    0.0000 C   0  0
   28.2148  -17.1035    0.0000 C   0  0
   29.0561  -15.9818    0.0000 C   0  0
   28.2148  -14.8601    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  2  7  2  0
  4  8  1  0
  1  9  1  0
  9 10  3  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
M  END
> <Source_Id>
9527

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Olprinone hydrochloride"

> <Canonical_Smiles>
CC1=C(C=C(C#N)C(=O)N1)c2ccc3nccn3c2

> <MMDid>
38925

> <Molecular_Formula>
C14H10N4O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.085461

$$$$

  SciTegic01210911002D

 10  8  0  0  0  0            999 V2000
   24.3833  -15.4700    0.0000 P   0  0
   24.3833  -14.0700    0.0000 O   0  0
   24.3833  -16.8700    0.0000 O   0  0
   25.8300  -15.4700    0.0000 O   0  5
   23.0300  -15.4700    0.0000 O   0  0
   24.3833  -15.4700    0.0000 P   0  0
   24.3833  -16.8700    0.0000 O   0  0
   25.8300  -15.4700    0.0000 O   0  5
   23.0300  -15.4700    0.0000 O   0  0
   24.3833  -14.0700    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
M  CHG  2   4  -1   8  -1
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10   1   2   3   4   5   6   7   8   9  10
M  SPA   1  5   1   3   4   5   2
M  SMT   1 2
M  SDI   1  4   21.6300  -17.5700   21.6300  -13.4400
M  SDI   1  4   26.7400  -13.4400   26.7400  -17.5700
M  END
> <Source_Id>
9532

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Monobasic calcium phosphate"

> <Canonical_Smiles>
OP(=O)(O)[O-].OP(=O)(O)[O-]

> <MMDid>
38926

> <Molecular_Formula>
H4O8P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
193.937046

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
   27.6325  -14.8702    0.0000 C   0  0  2  0  0  0
   27.6325  -16.2751    0.0000 C   0  0
   29.0373  -16.2751    0.0000 N   0  0
   29.0373  -14.8702    0.0000 C   0  0  2  0  0  0
   30.3718  -16.6964    0.0000 C   0  0  2  0  0  0
   31.2145  -15.5725    0.0000 C   0  0
   30.3718  -14.4487    0.0000 S   0  0
   32.1980  -16.5559    0.0000 C   0  0
   32.1980  -14.5892    0.0000 C   0  0
   30.8634  -18.0309    0.0000 C   0  0
   32.2681  -18.0309    0.0000 O   0  5
   30.0205  -19.1546    0.0000 O   0  0
   26.4384  -14.1678    0.0000 N   0  0
   25.2444  -14.8702    0.0000 C   0  0
   26.4384  -16.9774    0.0000 O   0  0
   25.2444  -16.2751    0.0000 O   0  0
   24.0249  -14.1727    0.0000 C   0  0  1  0  0  0
   22.8326  -14.8679    0.0000 C   0  0
   24.0249  -12.7715    0.0000 N   0  0
   21.6190  -14.1673    0.0000 C   0  0
   20.4057  -14.8679    0.0000 C   0  0
   20.4057  -16.2692    0.0000 C   0  0
   21.6190  -16.9698    0.0000 C   0  0
   22.8326  -16.2692    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9564

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ampicillin sodium"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
38927

> <Molecular_Formula>
C16H18N3O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
348.101254

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
   14.9678  -10.1298    0.0000 C   0  0
   16.3717  -10.1344    0.0000 C   0  0
   12.1730  -10.1209    0.0000 C   0  0
   12.8678  -11.3334    0.0000 C   0  0
   14.2652  -11.3378    0.0000 C   0  0
   14.2730   -8.9173    0.0000 C   0  0
   12.8756   -8.9129    0.0000 C   0  0
   10.7747  -10.1274    0.0000 N   0  0
    9.9528   -8.9964    0.0000 C   0  0
    8.6228   -9.4307    0.0000 C   0  0
    8.6274  -10.8302    0.0000 C   0  0
    9.9601  -11.2561    0.0000 C   0  0
   10.3857   -7.6610    0.0000 O   0  0
   10.3993  -12.5895    0.0000 O   0  0
   17.0775   -8.9207    0.0000 N   0  3
   15.8528   -8.2137    0.0000 C   0  0
   18.2849   -9.6176    0.0000 C   0  0
   17.7672   -7.6960    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  8  3  1  0
  5  1  2  0
  9 13  2  0
  1  6  1  0
 12 14  2  0
  6  7  2  0
  2 15  1  0
  7  3  1  0
 15 16  1  0
  9 10  1  0
 15 17  1  0
  1  2  1  0
 15 18  1  0
M  CHG  1  15   1
M  END
> <Source_Id>
9579

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"4-(N-Maleimido)benzyltrimethylammonium iodide"

> <Canonical_Smiles>
C[N+](C)(C)Cc1ccc(cc1)N2C(=O)C=CC2=O

> <MMDid>
38928

> <Molecular_Formula>
C14H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
245.129552

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   16.7120  -10.1097    0.0000 N   0  3
   16.7281  -11.4659    0.0000 C   0  0
   16.6941   -8.6603    0.0000 C   0  0
   18.1615  -10.1394    0.0000 C   0  0
   15.3559  -10.1267    0.0000 C   0  0
   12.5604  -10.1177    0.0000 C   0  0
   13.2554  -11.3304    0.0000 C   0  0
   14.6531  -11.3350    0.0000 C   0  0
   14.6610   -8.9139    0.0000 C   0  0
   13.2630   -8.9095    0.0000 C   0  0
   11.1616  -10.1243    0.0000 N   0  0
   10.3397   -8.9931    0.0000 C   0  0
    9.0093   -9.4275    0.0000 C   0  0
    9.0139  -10.8273    0.0000 C   0  0
   10.3470  -11.2531    0.0000 C   0  0
   10.7725   -7.6573    0.0000 O   0  0
   10.7863  -12.5869    0.0000 O   0  0
  7  8  1  0
  8  5  2  0
  5  9  1  0
  9 10  2  0
 10  6  1  0
 12 13  1  0
  1  5  1  0
  1  3  1  0
  1  4  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 11  6  1  0
  1  2  1  0
 12 16  2  0
  6  7  2  0
 15 17  2  0
M  CHG  1   1   1
M  END
> <Source_Id>
9580

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"4-(N-Maleimido)phenyltrimethylammonium iodide"

> <Canonical_Smiles>
C[N+](C)(C)c1ccc(cc1)N2C(=O)C=CC2=O

> <MMDid>
38929

> <Molecular_Formula>
C13H15N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
231.113902

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    5.0547   -8.4064    0.0000 C   0  0
    5.0547   -9.8099    0.0000 C   0  0
    6.2731  -10.5117    0.0000 C   0  0
    7.4844   -9.8099    0.0000 N   0  3
    7.4844   -8.4064    0.0000 C   0  0
    6.2731   -7.7046    0.0000 C   0  0
    8.6911  -10.5045    0.0000 C   0  0
    9.9033   -9.8028    0.0000 C   0  0
   11.1154  -10.4974    0.0000 C   0  0
   12.3276   -9.7956    0.0000 C   0  0
   13.5397  -10.4904    0.0000 C   0  0
   14.7518   -9.7887    0.0000 C   0  0
   15.9640  -10.4833    0.0000 C   0  0
   17.1761   -9.7815    0.0000 C   0  0
   18.3883  -10.4761    0.0000 C   0  0
   19.6004   -9.7744    0.0000 C   0  0
   20.8126  -10.4692    0.0000 N   0  3
   20.8171  -11.8662    0.0000 C   0  0
   22.0293  -12.5609    0.0000 C   0  0
   23.2368  -11.8584    0.0000 C   0  0
   23.2324  -10.4613    0.0000 C   0  0
   22.0203   -9.7667    0.0000 C   0  0
   24.4458   -9.7557    0.0000 N   0  0
    3.8397  -10.5122    0.0000 N   0  0
   25.6633  -10.4537    0.0000 N   0  3
    2.6238   -9.8111    0.0000 N   0  3
    1.4041   -9.1082    0.0000 N   0  5
   26.8733  -11.1497    0.0000 N   0  5
 13 14  1  0
  6  1  1  0
 14 15  1  0
 15 16  1  0
  4  7  1  0
 16 17  1  0
  7  8  1  0
  8  9  1  0
  1  2  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 10  1  0
 21 23  1  0
  2  3  1  0
  2 24  1  0
 10 11  1  0
 23 25  2  0
  3  4  2  0
 24 26  2  0
 11 12  1  0
 26 27  2  0
  4  5  1  0
 25 28  2  0
 12 13  1  0
  5  6  2  0
M  CHG  6   4   1  17   1  25   1  26   1  27  -1  28  -1
M  END
> <Source_Id>
9581

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bis(3-azidopyridinium)-1,10-decane perchlorate"

> <Canonical_Smiles>
[N-]=[N+]=Nc1ccc[n+](CCCCCCCCCC[n+]2cccc(c2)N=[N+]=[N-])c1

> <MMDid>
38930

> <Molecular_Formula>
C20H28N8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
380.24479

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
   11.4203  -10.8233    0.0000 C   0  0
   11.4203  -12.2239    0.0000 C   0  0
   12.6361  -12.9241    0.0000 C   0  0
   13.8447  -12.2239    0.0000 C   0  0
   13.8447  -10.8233    0.0000 C   0  0
   12.6361  -10.1231    0.0000 C   0  0
   15.0488  -10.1160    0.0000 N   0  3
   16.4494  -10.1160    0.0000 N   0  0
   12.6693   -8.7227    0.0000 S   0  0
   12.6624   -7.3222    0.0000 O   0  0
   14.0698   -8.7227    0.0000 O   0  0
   11.2689   -8.7227    0.0000 O   0  0
  6  1  1  0
  5  7  1  0
  7  8  3  0
  1  2  2  0
  6  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
  9 11  2  0
  4  5  1  0
  9 12  2  0
  5  6  2  0
M  CHG  1   7   1
M  END
> <Source_Id>
9589

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"m-Benzenesulfonium diazonium chloride"

> <Canonical_Smiles>
OS(=O)(=O)c1ccccc1[N+]#N

> <MMDid>
38931

> <Molecular_Formula>
C6H5N2O3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
185.002638

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
   12.7190   -8.7295    0.0000 C   0  0
   13.9294   -8.0216    0.0000 C   0  0
   13.9216   -6.6195    0.0000 C   0  0
   12.7034   -5.9250    0.0000 C   0  0
   11.4929   -6.6329    0.0000 C   0  0
   11.5007   -8.0352    0.0000 C   0  0
   12.7190  -11.5327    0.0000 C   0  0
   11.5016  -12.2263    0.0000 C   0  0
   11.4936  -13.6277    0.0000 C   0  0
   12.7030  -14.3352    0.0000 C   0  0
   13.9206  -13.6415    0.0000 C   0  0
   13.9286  -12.2403    0.0000 C   0  0
   14.1277  -10.1311    0.0000 C   0  0
   14.8214  -11.3415    0.0000 C   0  0
   16.2165  -11.3460    0.0000 C   0  0
   16.9179  -10.1399    0.0000 C   0  0
   16.2243   -8.9295    0.0000 C   0  0
   14.8292   -8.9251    0.0000 C   0  0
    9.9230  -10.1311    0.0000 N   0  0
   11.3245  -10.1311    0.0000 C   0  0
   12.7261  -10.1311    0.0000 B   0  5
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3  4  2  0
  4  5  1  0
 19 20  3  0
  7  8  2  0
 20 21  1  0
 21  7  1  0
 21 13  1  0
 21  1  1  0
  8  9  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
9621

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyanotriphenylborate"

> <Canonical_Smiles>
N#C[B-](c1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
38932

> <Molecular_Formula>
C19H15BN

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
267.132837

$$$$

  SciTegic01210911002D

 37 39  0  0  0  0            999 V2000
   13.1221  -11.4532    0.0000 C   0  0
   12.4153  -10.2372    0.0000 C   0  0
   11.0089  -10.2415    0.0000 C   0  0
   10.3094  -11.4616    0.0000 C   0  0
   11.0162  -12.6776    0.0000 C   0  0
   12.4226  -12.6733    0.0000 C   0  0
   14.5218  -11.4489    0.0000 C   0  0
   14.5077  -10.0464    0.0000 C   0  0
   15.9145  -11.4460    0.0000 C   0  0
   16.6131  -12.6508    0.0000 C   0  0
   18.0058  -12.6479    0.0000 C   0  0
   18.6996  -11.4404    0.0000 C   0  0
   18.0009  -10.2359    0.0000 C   0  0
   16.6082  -10.2386    0.0000 C   0  0
   15.7153   -9.3330    0.0000 C   0  0
   15.7477   -7.9304    0.0000 C   0  0
   14.5260   -7.2414    0.0000 C   0  0
   13.3186   -7.9549    0.0000 C   0  0
   13.2860   -9.3574    0.0000 C   0  0
   14.5120   -5.8418    0.0000 N   0  3
   20.0992  -11.4376    0.0000 S   0  0
   15.9159  -13.8643    0.0000 S   0  0
    8.9097  -11.4659    0.0000 N   0  0
    8.2062  -10.2559    0.0000 C   0  0
    8.2135  -12.6801    0.0000 C   0  0
    6.8138  -12.6844    0.0000 C   0  0
    6.8065  -10.2601    0.0000 C   0  0
   15.7170   -5.1299    0.0000 C   0  0
   13.2928   -5.1543    0.0000 C   0  0
   15.7496   -3.7302    0.0000 C   0  0
   13.2787   -3.7547    0.0000 C   0  0
   20.0923  -10.0323    0.0000 O   0  0
   21.4989  -11.4320    0.0000 O   0  5
   20.0923  -12.8316    0.0000 O   0  0
   14.6986  -13.1638    0.0000 O   0  0
   17.1233  -14.5635    0.0000 O   0  0
   15.2075  -15.0724    0.0000 O   0  5
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  7  9  1  0
 17 20  2  0
  2  3  1  0
 12 21  1  0
  3  4  2  0
 10 22  1  0
  4  5  1  0
  4 23  1  0
  5  6  2  0
 23 24  1  0
  6  1  1  0
 23 25  1  0
  9 10  2  0
 25 26  1  0
 10 11  1  0
 24 27  1  0
 11 12  2  0
 20 28  1  0
 12 13  1  0
 20 29  1  0
 13 14  2  0
 28 30  1  0
 14  9  1  0
 29 31  1  0
 21 32  2  0
  1  7  1  0
 21 33  1  0
 21 34  2  0
  7  8  2  0
 22 35  2  0
  1  2  2  0
 22 36  2  0
  8 15  1  0
 22 37  1  0
 15 16  2  0
M  CHG  3  20   1  33  -1  37  -1
M  END
> <Source_Id>
9623

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Patent blue"

> <Canonical_Smiles>
CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
38933

> <Molecular_Formula>
C27H31N2O6S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
543.161806

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
   20.7002  -18.7440    0.0000 C   0  0
   21.9108  -18.0431    0.0000 N   0  0
   23.1215  -18.7440    0.0000 C   0  0
   24.3321  -18.0431    0.0000 N   0  0
   25.5427  -18.7440    0.0000 C   0  0
   26.7532  -18.0431    0.0000 C   0  0
   19.4879  -18.0460    0.0000 C   0  0
   18.2772  -18.7469    0.0000 C   0  0
   18.2789  -20.1458    0.0000 N   0  0
   19.4913  -20.8438    0.0000 C   0  0
   20.7019  -20.1429    0.0000 C   0  0
   23.1215  -20.1458    0.0000 N   0  0
   25.5427  -20.1458    0.0000 C   0  0
   26.0453  -16.8253    0.0000 C   0  0
   27.4470  -19.2537    0.0000 C   0  0
   27.9729  -17.3522    0.0000 C   0  0
   21.9037  -20.8395    0.0000 C   0  0
   20.6861  -21.5335    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  3 12  1  0
  5  6  1  0
  5 13  1  0
  2  3  2  0
  6 14  1  0
  6 15  1  0
  3  4  1  0
  6 16  1  0
  1  2  1  0
 12 17  1  0
  4  5  1  0
 17 18  3  0
  1  7  2  0
M  END
> <Source_Id>
9626

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pinacidil"

> <Canonical_Smiles>
CC(N\C(=N\c1ccncc1)\NC#N)C(C)(C)C

> <MMDid>
38934

> <Molecular_Formula>
C13H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.164045

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
   27.5483  -14.8950    0.0000 C   0  0  2  0  0  0
   27.5483  -16.2592    0.0000 C   0  0
   28.9125  -16.2592    0.0000 N   0  0
   28.9125  -14.8950    0.0000 C   0  0  2  0  0  0
   30.2085  -16.6684    0.0000 C   0  0  2  0  0  0
   31.0270  -15.5771    0.0000 C   0  0
   30.2085  -14.4858    0.0000 S   0  0
   31.9819  -16.5320    0.0000 C   0  0
   31.9819  -14.6222    0.0000 C   0  0
   30.6859  -18.0326    0.0000 C   0  0
   32.0501  -18.0326    0.0000 O   0  5
   29.8674  -19.1240    0.0000 O   0  0
   26.3888  -14.2129    0.0000 N   0  0
   25.2292  -14.8950    0.0000 C   0  0
   26.3888  -16.9413    0.0000 O   0  0
   25.2292  -16.2592    0.0000 O   0  0
   24.0015  -14.2129    0.0000 C   0  0
   24.0015  -12.8488    0.0000 C   0  0
   22.7040  -12.4272    0.0000 O   0  0
   21.9022  -13.5308    0.0000 N   0  0
   22.7040  -14.6345    0.0000 C   0  0
   22.7040  -17.2264    0.0000 C   0  0
   21.5291  -17.9048    0.0000 C   0  0
   21.5290  -19.2690    0.0000 C   0  0
   22.7104  -19.9510    0.0000 C   0  0
   23.8854  -19.2728    0.0000 C   0  0
   23.8854  -17.9086    0.0000 C   0  0
   25.1051  -12.0469    0.0000 C   0  0
   20.3568  -17.2278    0.0000 Cl  0  0
   25.0568  -17.2321    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 18 28  1  0
 23 29  1  0
 27 30  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9651

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dicloxacillin sodium"

> <Canonical_Smiles>
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4c(Cl)cccc4Cl

> <MMDid>
38935

> <Molecular_Formula>
C19H16Cl2N3O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
468.01822442

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    3.0777   -9.7469    0.0000 C   0  0
    3.0777  -11.1462    0.0000 C   0  0
    4.2897  -11.8459    0.0000 C   0  0
    5.5015  -11.1462    0.0000 C   0  0
    5.5015   -9.7469    0.0000 C   0  0
    4.2897   -9.0472    0.0000 C   0  0
    6.7147  -11.8466    0.0000 C   0  0
    7.9280  -11.1462    0.0000 N   0  0
    6.7147  -13.2453    0.0000 O   0  0
    9.1405  -11.8463    0.0000 C   0  0
    9.1405  -13.2453    0.0000 C   0  0
   10.3524  -13.9449    0.0000 C   0  0
   11.5642  -13.2453    0.0000 C   0  0
   11.5642  -11.8463    0.0000 C   0  0
   10.3524  -11.1466    0.0000 C   0  0
    7.9280   -9.7469    0.0000 C   0  0
    9.1405   -9.0468    0.0000 C   0  0
   10.3534   -9.7471    0.0000 C   0  0
   11.5661   -9.0469    0.0000 N   0  0
   12.7790   -9.7471    0.0000 C   0  0
   11.5661   -7.6478    0.0000 C   0  0
   13.9917   -9.0469    0.0000 C   0  0
   15.2044   -9.7471    0.0000 C   0  0
   15.2044  -11.1462    0.0000 C   0  0
   16.4164  -11.8459    0.0000 C   0  0
   17.6282  -11.1462    0.0000 C   0  0
   17.6282   -9.7471    0.0000 C   0  0
   16.4164   -9.0474    0.0000 C   0  0
   18.8424   -9.0461    0.0000 O   0  0
   18.8423  -11.8471    0.0000 O   0  0
   20.0558  -11.1464    0.0000 C   0  0
   20.0558   -9.7467    0.0000 C   0  0
    1.8659   -9.0472    0.0000 N   0  0
   12.7785  -11.1452    0.0000 O   0  0
   12.7784  -13.9461    0.0000 O   0  0
   13.9920  -13.2455    0.0000 C   0  0
   13.9919  -11.8458    0.0000 C   0  0
    0.6533   -9.7473    0.0000 O   0  0
    1.8659   -7.6478    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 29 32  1  0
  1 33  1  0
 14 34  1  0
 13 35  1  0
 35 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  2  0
M  END
> <Source_Id>
9736

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"BRL 32872"

> <Canonical_Smiles>
COc1ccc(CCN(C)CCCN(C(=O)c2ccc(cc2)N(=O)=O)c3ccc(OC)c(OC)c3)cc1OC

> <MMDid>
38936

> <Molecular_Formula>
C29H35N3O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.247502

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.3420   -3.1748    0.0000 Ru  0  0
   -0.7542   -2.3893    0.0000 N   0  3
   -0.7542   -3.9534    0.0000 N   0  3
    1.4822   -2.3907    0.0000 N   0  3
    1.4822   -3.9520    0.0000 N   0  3
    2.1333   -0.8382    0.0000 Ru  0  0
    3.7323   -0.8382    0.0000 N   0  3
    1.2945    0.0833    0.0000 N   0  3
    2.9665    0.0833    0.0000 N   0  3
    1.2945   -1.7569    0.0000 N   0  3
    2.9665   -1.7569    0.0000 N   0  3
    2.1278   -5.5337    0.0000 Ru  0  0
    3.7268   -5.5337    0.0000 N   0  3
    1.2932   -4.6121    0.0000 N   0  3
    2.9653   -4.6121    0.0000 N   0  3
    1.2932   -6.4524    0.0000 N   0  3
    2.9653   -6.4524    0.0000 N   0  3
    0.3447   -0.8382    0.0000 O   0  6
    0.3391   -5.5337    0.0000 O   0  6
 12 16  1  0
  1  4  1  0
 12 17  1  0
  6  9  1  0
 18  1  1  0
 18  6  1  0
  1  2  1  0
  1 19  1  0
 19 12  1  0
  6 10  1  0
  1  5  1  0
  6 11  1  0
  1  3  1  0
 12 13  1  0
  6  7  1  0
 12 14  1  0
 12 15  1  0
  6  8  1  0
M  CHG  8   1  10   2   1   3   1   4   1   5   1   7   1   8   1   9   1
M  CHG  8  10   1  11   1  13   1  14   1  15   1  16   1  17   1  18  -2
M  CHG  1  19  -2
M  END
> <Source_Id>
9789

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ruthenium red"

> <Canonical_Smiles>
[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])[O-2][Ru+10]([NH3+])([NH3+])([NH3+])([NH3+])[O-2][Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

> <MMDid>
38937

> <Molecular_Formula>
H42N14O2Ru3

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
14

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
3

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
20

> <accurate_mass>
558.09529

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
   28.0551  -15.1827    0.0000 C   0  0
   28.0543  -16.5525    0.0000 C   0  0  2  0  0  0
   26.8777  -14.4791    0.0000 C   0  0
   29.2570  -14.4804    0.0000 C   0  0
   29.2385  -17.2381    0.0000 C   0  0  2  0  0  0
   26.8706  -17.2244    0.0000 O   0  0
   26.8785  -13.0978    0.0000 C   0  0
   29.2576  -13.0991    0.0000 C   0  0
   30.4166  -16.5596    0.0000 N   0  0
   29.2318  -19.4278    0.0000 C   0  0
   28.0565  -12.4194    0.0000 C   0  0
   31.6005  -17.2452    0.0000 C   0  0
   28.0413  -20.1063    0.0000 O   0  0
   28.0574  -11.0497    0.0000 N   0  3
   32.7914  -16.5666    0.0000 C   0  0
   31.5999  -18.6149    0.0000 O   0  0
   26.8800  -10.3641    0.0000 O   0  0
   29.2365  -10.3540    0.0000 O   0  5
   33.9684  -17.2522    0.0000 Cl  0  0
   32.7521  -15.1968    0.0000 Cl  0  0
   26.8562  -19.4141    0.0000 C   0  0
   25.6867  -20.0816    0.0000 C   0  0
   24.5322  -19.4072    0.0000 C   0  0
   23.3568  -20.0780    0.0000 C   0  0
   22.2051  -19.4055    0.0000 O   0  5
   26.8631  -18.0409    0.0000 O   0  0
   23.3480  -21.4638    0.0000 O   0  0
  5  9  1  6
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
  8 11  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 24 27  2  0
M  CHG  3  14   1  18  -1  25  -1
M  END
> <Source_Id>
9800

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chloramphenicol sodium succinate"

> <Canonical_Smiles>
O[C@@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-]

> <MMDid>
38938

> <Molecular_Formula>
C15H15Cl2N2O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
421.01999942

$$$$

  SciTegic01210911002D

  8  8  0  0  1  0            999 V2000
   30.5200  -15.2600    0.0000 C   0  0  2  0  0  0
   31.9200  -15.2600    0.0000 C   0  0  1  0  0  0
   31.2200  -14.0700    0.0000 O   0  0
   29.3300  -16.0300    0.0000 P   0  0
   33.1100  -16.0300    0.0000 C   0  0
   28.0700  -16.7300    0.0000 O   0  0
   28.6300  -14.7700    0.0000 O   0  5
   30.0300  -17.2200    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  1
  2  5  1  1
  4  6  2  0
  4  7  1  0
  4  8  1  0
M  CHG  2   7  -1   8  -1
M  END
> <Source_Id>
9802

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosfomycin calcium"

> <Canonical_Smiles>
C[C@@H]1O[C@@H]1P(=O)([O-])[O-]

> <MMDid>
38939

> <Molecular_Formula>
C3H5O4P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
135.991449

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
   28.1055  -16.3351    0.0000 C   0  0  2  0  0  0
   28.1055  -17.7206    0.0000 C   0  0
   29.4910  -17.7206    0.0000 N   0  0
   29.4910  -16.3351    0.0000 C   0  0  2  0  0  0
   30.8073  -18.1362    0.0000 C   0  0  2  0  0  0
   31.6384  -17.0279    0.0000 C   0  0
   30.8073  -15.9195    0.0000 S   0  0
   32.6083  -17.9977    0.0000 C   0  0
   32.6083  -16.0580    0.0000 C   0  0
   31.2921  -19.5217    0.0000 C   0  0
   32.6775  -19.5217    0.0000 O   0  5
   30.4608  -20.6302    0.0000 O   0  0
   26.9279  -15.6423    0.0000 N   0  0
   25.7502  -16.3351    0.0000 C   0  0
   26.9279  -18.4134    0.0000 O   0  0
   25.7502  -17.7206    0.0000 O   0  0
   24.5033  -15.6423    0.0000 C   0  0
   23.2914  -16.3689    0.0000 C   0  0
   24.4797  -14.2179    0.0000 C   0  0
   22.0498  -15.6791    0.0000 O   0  5
   23.3148  -17.7722    0.0000 O   0  0
   25.7227  -13.4722    0.0000 C   0  0
   25.6990  -12.0505    0.0000 C   0  0
   24.4559  -11.3603    0.0000 C   0  0
   23.2128  -12.1059    0.0000 C   0  0
   23.2366  -13.5277    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 26  1  0
M  CHG  2  11  -1  20  -1
M  END
> <Source_Id>
9803

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbenicillin sodium"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
38940

> <Molecular_Formula>
C17H16N2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
376.071811

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
   27.2692  -14.8820    0.0000 C   0  0  2  0  0  0
   27.2692  -16.2803    0.0000 N   0  0
   28.4801  -16.9792    0.0000 C   0  0
   29.6909  -16.2803    0.0000 C   0  0
   29.6909  -14.8820    0.0000 C   0  0
   28.4801  -14.1828    0.0000 S   0  0
   25.8709  -14.8820    0.0000 C   0  0  1  0  0  0
   25.8709  -16.2803    0.0000 C   0  0
   24.6601  -14.1828    0.0000 N   0  0
   23.4491  -14.8820    0.0000 C   0  0
   23.4491  -16.2803    0.0000 O   0  0
   24.6601  -16.9792    0.0000 O   0  0
   22.2381  -14.1828    0.0000 C   0  0  1  0  0  0
   30.9204  -16.9904    0.0000 C   0  0
   28.4801  -18.3772    0.0000 C   0  0
   27.2524  -19.0862    0.0000 O   0  0
   29.6740  -19.0667    0.0000 O   0  5
   21.0078  -14.8937    0.0000 C   0  0
   19.7984  -14.1953    0.0000 C   0  0
   18.5889  -14.8937    0.0000 C   0  0
   18.5889  -16.2902    0.0000 C   0  0
   19.7984  -16.9884    0.0000 C   0  0
   21.0078  -16.2902    0.0000 C   0  0
   22.2381  -12.7800    0.0000 O   0  0
   32.1363  -16.2887    0.0000 S   0  0
   33.3469  -16.9879    0.0000 C   0  0
   33.7838  -18.3140    0.0000 N   0  0
   35.1831  -18.3119    0.0000 N   0  0
   35.6134  -16.9806    0.0000 N   0  0
   34.4803  -16.1598    0.0000 N   0  0
   34.4776  -14.7513    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
9804

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefamandole sodium"

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)[O-]

> <MMDid>
38941

> <Molecular_Formula>
C18H17N6O5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
461.069637

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
   26.9117  -15.5512    0.0000 C   0  0  2  0  0  0
   26.9117  -16.9469    0.0000 C   0  0
   28.3074  -16.9469    0.0000 N   0  0
   28.3074  -15.5512    0.0000 C   0  0  2  0  0  0
   29.6334  -17.3656    0.0000 C   0  0  2  0  0  0
   30.4709  -16.2490    0.0000 C   0  0
   29.6334  -15.1324    0.0000 S   0  0
   31.4479  -17.2261    0.0000 C   0  0
   31.4479  -15.2720    0.0000 C   0  0
   30.1219  -18.7615    0.0000 C   0  0
   31.5177  -18.7615    0.0000 O   0  5
   29.2845  -19.8781    0.0000 O   0  0
   25.7253  -14.8533    0.0000 N   0  0
   24.5388  -15.5512    0.0000 C   0  0
   25.7253  -17.6448    0.0000 O   0  0
   24.5388  -16.9469    0.0000 O   0  0
   23.2826  -14.8533    0.0000 C   0  0
   23.2826  -13.4468    0.0000 C   0  0
   22.0646  -12.7435    0.0000 C   0  0
   20.8465  -13.4468    0.0000 C   0  0
   20.8465  -14.8533    0.0000 C   0  0
   22.0646  -15.5565    0.0000 C   0  0
   24.4834  -12.7536    0.0000 O   0  0
   24.4834  -11.3471    0.0000 C   0  0
   22.0645  -16.9778    0.0000 O   0  0
   20.8526  -17.6775    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 18 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9805

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methicillin sodium"

> <Canonical_Smiles>
COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-]

> <MMDid>
38942

> <Molecular_Formula>
C17H19N2O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
379.095835

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
   28.8492  -16.2573    0.0000 C   0  0  2  0  0  0
   28.8492  -17.6614    0.0000 C   0  0
   30.2534  -17.6614    0.0000 N   0  0
   30.2534  -16.2573    0.0000 C   0  0  2  0  0  0
   31.5888  -18.0954    0.0000 C   0  0  2  0  0  0
   32.4140  -16.9594    0.0000 C   0  0
   31.5888  -15.8233    0.0000 S   0  0
   33.4068  -17.9523    0.0000 C   0  0
   33.4068  -15.9665    0.0000 C   0  0
   32.0189  -19.4190    0.0000 C   0  0
   33.4229  -19.4190    0.0000 O   0  5
   31.1909  -20.5584    0.0000 O   0  0
   27.6360  -15.5569    0.0000 N   0  0
   26.4228  -16.2573    0.0000 C   0  0
   27.6360  -18.3618    0.0000 O   0  0
   25.1930  -15.5472    0.0000 C   0  0
   23.9939  -16.2397    0.0000 C   0  0
   26.4227  -17.6517    0.0000 O   0  0
   22.8074  -15.5546    0.0000 O   0  0
   23.9937  -17.6515    0.0000 O   0  0
   21.6145  -16.2434    0.0000 C   0  0
   25.1930  -14.1498    0.0000 C   0  0
   26.4215  -13.4405    0.0000 C   0  0
   26.4214  -12.0396    0.0000 C   0  0
   25.2082  -11.3393    0.0000 C   0  0
   23.9797  -12.0487    0.0000 C   0  0
   23.9798  -13.4495    0.0000 C   0  0
   20.4247  -15.5565    0.0000 C   0  0
   19.2115  -16.2569    0.0000 C   0  0
   19.2115  -17.6577    0.0000 C   0  0
   20.4013  -18.3446    0.0000 C   0  0
   21.6145  -17.6442    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 32  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9806

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carfecillin sodium"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
38943

> <Molecular_Formula>
C23H21N2O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
453.111485

$$$$

  SciTegic01210911002D

 27 30  0  0  1  0            999 V2000
   27.5800  -15.5697    0.0000 C   0  0  2  0  0  0
   27.5800  -16.9415    0.0000 C   0  0
   28.9517  -16.9415    0.0000 N   0  0
   28.9517  -15.5697    0.0000 C   0  0  2  0  0  0
   30.2548  -17.3528    0.0000 C   0  0  2  0  0  0
   31.0776  -16.2554    0.0000 C   0  0
   30.2548  -15.1581    0.0000 S   0  0
   32.0379  -17.2156    0.0000 C   0  0
   32.0379  -15.2953    0.0000 C   0  0
   30.7348  -18.6559    0.0000 C   0  0
   32.1064  -18.6559    0.0000 O   0  5
   29.9117  -19.7531    0.0000 O   0  0
   26.4141  -14.8838    0.0000 N   0  0
   25.2482  -15.5697    0.0000 C   0  0
   26.4141  -17.6272    0.0000 O   0  0
   25.2482  -16.9415    0.0000 O   0  0
   24.0575  -14.8886    0.0000 C   0  0  1  0  0  0
   22.8933  -15.5674    0.0000 C   0  0
   24.0575  -13.5204    0.0000 N   0  0
   21.7083  -14.8833    0.0000 C   0  0
   20.5236  -15.5674    0.0000 C   0  0
   20.5236  -16.9357    0.0000 C   0  0
   21.7083  -17.6198    0.0000 C   0  0
   22.8933  -16.9357    0.0000 C   0  0
   26.4136  -13.4899    0.0000 C   0  0
   27.3843  -12.5059    0.0000 C   0  0
   25.8814  -12.2399    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  1
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 13 25  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9808

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hetacillin potassium"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccccc4)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
38944

> <Molecular_Formula>
C19H22N3O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
388.132554

$$$$

  SciTegic01210911002D

 15 16  0  0  1  0            999 V2000
   24.4911  -14.6998    0.0000 C   0  0
   24.4911  -16.1007    0.0000 C   0  0
   25.8922  -16.1007    0.0000 N   0  0
   25.8922  -14.6998    0.0000 C   0  0  2  0  0  0
   27.2243  -16.5336    0.0000 C   0  0  2  0  0  0
   28.0477  -15.4003    0.0000 C   0  0
   27.2243  -14.2669    0.0000 S   0  0
   29.0382  -16.3908    0.0000 C   0  0
   29.0382  -14.4097    0.0000 C   0  0
   27.6533  -17.8541    0.0000 C   0  0
   29.0543  -17.8541    0.0000 O   0  5
   26.8275  -18.9908    0.0000 O   0  0
   26.8625  -12.9166    0.0000 O   0  0
   28.2129  -13.2784    0.0000 O   0  0
   23.2787  -16.8007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  7 13  2  0
  7 14  2  0
  2 15  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9810

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulbactam sodium"

> <Canonical_Smiles>
CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)[O-]

> <MMDid>
38945

> <Molecular_Formula>
C8H10NO5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
232.027421

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   28.1691  -16.1553    0.0000 C   0  0  2  0  0  0
   28.1691  -17.5268    0.0000 N   0  0
   29.3569  -18.2124    0.0000 C   0  0
   30.5448  -17.5268    0.0000 C   0  0
   30.5448  -16.1553    0.0000 C   0  0
   29.3569  -15.4695    0.0000 S   0  0
   26.7975  -16.1553    0.0000 C   0  0  1  0  0  0
   26.7975  -17.5268    0.0000 C   0  0
   25.6099  -15.4695    0.0000 N   0  0
   24.4221  -16.1553    0.0000 C   0  0
   24.4221  -17.5268    0.0000 O   0  0
   25.6099  -18.2124    0.0000 O   0  0
   23.2343  -15.4695    0.0000 C   0  0
   31.7506  -18.2235    0.0000 C   0  0
   29.3569  -19.5839    0.0000 C   0  0
   28.1526  -20.2793    0.0000 O   0  0
   30.5280  -20.2600    0.0000 O   0  5
   32.9431  -17.5350    0.0000 S   0  0
   34.1306  -18.2209    0.0000 C   0  0
   34.5965  -19.5098    0.0000 N   0  0
   35.9683  -19.5379    0.0000 N   0  0
   36.3529  -18.1506    0.0000 N   0  0
   35.2184  -17.3780    0.0000 N   0  0
   26.7975  -13.9603    0.0000 O   0  0
   27.9827  -13.2759    0.0000 C   0  0
   35.2184  -15.9813    0.0000 C   0  0
   22.8747  -14.1270    0.0000 S   0  0
   21.5322  -14.4866    0.0000 C   0  0
   21.8918  -15.8291    0.0000 S   0  0
   20.3013  -13.7754    0.0000 C   0  0
   19.0884  -14.4752    0.0000 C   0  0
   20.3019  -12.3938    0.0000 C   0  0
   17.9092  -13.7940    0.0000 N   0  0
   19.0875  -15.8952    0.0000 O   0  0
   21.5233  -11.6895    0.0000 O   0  5
   19.0971  -11.6976    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
  7 24  1  6
 24 25  1  0
 23 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 13 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  2  0
M  CHG  2  17  -1  35  -1
M  END
> <Source_Id>
9812

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefotetan disodium"

> <Canonical_Smiles>
CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)[O-])S2)[C@H]3SCC(=C(N3C1=O)C(=O)[O-])CSc4nnnn4C

> <MMDid>
38946

> <Molecular_Formula>
C17H15N7O8S4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
572.985399

$$$$

  SciTegic01210911002D

 29 32  0  0  1  0            999 V2000
   27.5667  -14.8899    0.0000 C   0  0  2  0  0  0
   27.5667  -16.2792    0.0000 C   0  0
   28.9560  -16.2792    0.0000 N   0  0
   28.9560  -14.8899    0.0000 C   0  0  2  0  0  0
   30.2759  -16.6960    0.0000 C   0  0  2  0  0  0
   31.1096  -15.5845    0.0000 C   0  0
   30.2759  -14.4731    0.0000 S   0  0
   32.0821  -16.5571    0.0000 C   0  0
   32.0821  -14.6120    0.0000 C   0  0
   30.7622  -18.0854    0.0000 C   0  0
   32.1515  -18.0854    0.0000 O   0  5
   29.9286  -19.1969    0.0000 O   0  0
   26.3858  -14.1952    0.0000 N   0  0
   25.2048  -14.8899    0.0000 C   0  0
   26.3858  -16.9739    0.0000 O   0  0
   25.2048  -16.2792    0.0000 O   0  0
   23.9544  -14.1952    0.0000 C   0  0
   23.9544  -12.8059    0.0000 C   0  0
   22.6330  -12.3765    0.0000 O   0  0
   21.8164  -13.5005    0.0000 N   0  0
   22.6330  -14.6246    0.0000 C   0  0
   25.0784  -11.9892    0.0000 C   0  0
   22.6330  -16.0504    0.0000 C   0  0
   21.3820  -16.7729    0.0000 C   0  0
   21.3822  -18.1987    0.0000 C   0  0
   22.6171  -18.9114    0.0000 C   0  0
   23.8680  -18.1889    0.0000 C   0  0
   23.8678  -16.7631    0.0000 C   0  0
   20.1520  -16.0629    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17 21  1  0
 18 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 24 29  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
9813

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium cloxacillin monohydrate"

> <Canonical_Smiles>
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)[O-]

> <MMDid>
38947

> <Molecular_Formula>
C19H17ClN3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
434.05719671

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
   32.6200  -17.5000    0.0000 C   0  0  2  0  0  0
   32.6200  -18.9000    0.0000 C   0  0
   34.0200  -18.9000    0.0000 N   0  0
   34.0200  -17.5000    0.0000 C   0  0  2  0  0  0
   35.3500  -19.3200    0.0000 C   0  0  2  0  0  0
   36.1900  -18.2000    0.0000 C   0  0
   35.3500  -17.0800    0.0000 S   0  0
   37.1700  -19.1800    0.0000 C   0  0
   37.1700  -17.2200    0.0000 C   0  0
   35.8400  -20.6500    0.0000 C   0  0
   37.2400  -20.6500    0.0000 O   0  5
   35.0000  -21.7700    0.0000 O   0  0
   31.4300  -16.8000    0.0000 N   0  0
   30.3100  -17.5000    0.0000 C   0  0
   31.4300  -19.6000    0.0000 O   0  0
   30.3100  -18.9000    0.0000 O   0  0
   29.0500  -16.8000    0.0000 C   0  0  2  0  0  0
   27.7900  -17.5000    0.0000 C   0  0
   29.0500  -15.4000    0.0000 C   0  0
   26.6000  -16.8000    0.0000 O   0  5
   27.7900  -18.9000    0.0000 O   0  0
   30.2400  -14.4900    0.0000 C   0  0
   29.7500  -13.1600    0.0000 C   0  0
   28.3500  -13.1600    0.0000 S   0  0
   27.9300  -14.5600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 19 25  2  0
M  CHG  2  11  -1  20  -1
M  END
> <Source_Id>
9816

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ticarcillin disodium"

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]

> <MMDid>
38948

> <Molecular_Formula>
C15H14N2O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
382.028232

$$$$

  SciTegic01210911002D

 41 47  0  0  1  0            999 V2000
   21.1636  -14.5174    0.0000 C   0  0  2  0  0  0
   21.1636  -15.8139    0.0000 N   0  0
   22.2748  -13.8228    0.0000 C   0  0  1  0  0  0
   20.0060  -13.8228    0.0000 O   0  0
   21.0472  -12.7546    0.0000 O   0  0
   22.2748  -16.4621    0.0000 C   0  0  2  0  0  0
   18.8484  -15.8139    0.0000 C   0  0
   23.4324  -14.5174    0.0000 N   0  0
   22.2748  -12.5263    0.0000 C   0  0
   18.8484  -14.5174    0.0000 C   0  0  2  0  0  0
   23.4324  -15.7676    0.0000 C   0  0
   22.2748  -17.8049    0.0000 C   0  0
   17.9224  -16.7400    0.0000 O   0  0
   24.5437  -13.8691    0.0000 C   0  0
   24.5437  -12.5263    0.0000 C   0  0
   17.1815  -13.7765    0.0000 N   0  0
   18.8484  -12.1720    0.0000 C   0  0
   24.5437  -16.4621    0.0000 O   0  0
   23.3861  -18.4531    0.0000 C   0  0
   15.6998  -14.4710    0.0000 C   0  0
   15.6998  -15.8139    0.0000 C   0  0  2  0  0  0
   14.5422  -13.8228    0.0000 O   0  0
   14.5422  -16.4621    0.0000 C   0  0
   16.8110  -16.4621    0.0000 C   0  0
   14.5422  -17.7586    0.0000 C   0  0  2  0  0  0
   16.8110  -17.7586    0.0000 N   0  0
   13.4309  -18.4068    0.0000 C   0  0
   15.6998  -18.4531    0.0000 C   0  0  2  0  0  0
   17.9686  -18.4531    0.0000 C   0  0
   13.4309  -19.7497    0.0000 C   0  0
   12.2734  -17.7586    0.0000 C   0  0
   15.6998  -19.7497    0.0000 C   0  0
   14.5422  -20.3979    0.0000 C   0  0
   12.2734  -20.3979    0.0000 C   0  0
   11.1621  -18.4068    0.0000 C   0  0
   14.5422  -21.6944    0.0000 C   0  0
   12.2734  -21.6944    0.0000 N   0  0
   11.1621  -19.7497    0.0000 C   0  0
   20.0523  -11.4775    0.0000 C   0  0
   17.6445  -11.4775    0.0000 C   0  0
   21.0819  -18.4900    0.0000 C   0  0
  4 10  1  0
  6 11  1  0
  6 12  1  6
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 10 17  1  1
 11 18  2  0
 12 19  1  0
 16 20  1  0
 21 20  1  1
 20 22  2  0
 21 23  1  0
 21 24  1  0
 25 23  1  1
 24 26  1  0
 25 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 27 31  2  0
 28 32  1  6
 30 33  1  0
 30 34  2  0
 31 35  1  0
 33 36  2  0
 34 37  1  0
 34 38  1  0
  7 10  1  0
  8 11  1  0
 14 15  1  0
 26 28  1  0
 32 33  1  0
 35 38  2  0
 36 37  1  0
 17 39  1  0
 17 40  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
 12 41  1  0
M  END
> <Source_Id>
9824

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"9,10-Dihydroergocornine methanesulfonate"

> <Canonical_Smiles>
CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

> <MMDid>
38949

> <Molecular_Formula>
C31H41N5O5

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.31077

$$$$

  SciTegic01210911002D

 42 48  0  0  1  0            999 V2000
   21.1509  -14.5422    0.0000 C   0  0  2  0  0  0
   21.1509  -15.8493    0.0000 N   0  0
   22.2713  -13.8420    0.0000 C   0  0  1  0  0  0
   19.9839  -13.8420    0.0000 O   0  0
   21.1042  -12.7685    0.0000 O   0  0
   22.2713  -16.5029    0.0000 C   0  0  2  0  0  0
   18.8168  -15.8493    0.0000 C   0  0
   23.4383  -14.5422    0.0000 N   0  0
   22.2713  -12.5350    0.0000 C   0  0
   18.8168  -14.5422    0.0000 C   0  0  2  0  0  0
   23.4383  -15.8027    0.0000 C   0  0
   17.9299  -16.7363    0.0000 O   0  0
   24.5119  -13.8887    0.0000 C   0  0
   24.5119  -12.5350    0.0000 C   0  0
   17.1830  -13.7953    0.0000 N   0  0
   18.8168  -12.2551    0.0000 C   0  0
   24.5119  -16.5029    0.0000 O   0  0
   15.6892  -14.4955    0.0000 C   0  0
   15.6892  -15.8493    0.0000 C   0  0  2  0  0  0
   14.5222  -13.8420    0.0000 O   0  0
   14.5222  -16.5029    0.0000 C   0  0
   16.8096  -16.5029    0.0000 C   0  0
   14.5222  -17.8099    0.0000 C   0  0  2  0  0  0
   16.8096  -17.8099    0.0000 N   0  0
   13.4018  -18.4168    0.0000 C   0  0
   15.6892  -18.4635    0.0000 C   0  0  2  0  0  0
   17.9766  -18.4635    0.0000 C   0  0
   13.4018  -19.7706    0.0000 C   0  0
   12.2814  -17.8099    0.0000 C   0  0
   15.6892  -19.7706    0.0000 C   0  0
   14.5222  -20.4240    0.0000 C   0  0
   12.2814  -20.4240    0.0000 C   0  0
   11.1612  -18.4168    0.0000 C   0  0
   14.5222  -21.7312    0.0000 C   0  0
   12.2814  -21.7312    0.0000 N   0  0
   11.1612  -19.7706    0.0000 C   0  0
   20.0305  -11.5549    0.0000 C   0  0
   17.6498  -11.5549    0.0000 C   0  0
   22.2713  -17.8566    0.0000 C   0  0  1  0  0  0
   23.3916  -18.4635    0.0000 C   0  0
   21.0576  -18.5101    0.0000 C   0  0
   21.0627  -19.9103    0.0000 C   0  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  1
 11 17  2  0
 15 18  1  0
 19 18  1  1
 18 20  2  0
 19 21  1  0
 19 22  1  0
 23 21  1  1
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  2  0
 26 30  1  6
 28 31  1  0
 28 32  2  0
 29 33  1  0
 31 34  2  0
 32 35  1  0
 32 36  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 24 26  1  0
 30 31  1  0
 33 36  2  0
 34 35  1  0
 16 37  1  0
 16 38  1  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  6
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  6
 39 40  1  1
 39 41  1  0
 41 42  1  0
  6 39  1  6
M  END
> <Source_Id>
9825

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihydro-beta-ergocryptine mesylate"

> <Canonical_Smiles>
CC[C@H](C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

> <MMDid>
38950

> <Molecular_Formula>
C32H43N5O5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.32642

$$$$

  SciTegic01210911002D

 46 51  0  0  0  0            999 V2000
   16.0996  -15.4930    0.0000 C   0  0
   16.7996  -16.7063    0.0000 C   0  0
   18.1996  -16.7067    0.0000 C   0  0
   18.9000  -15.4946    0.0000 C   0  0
   18.2000  -14.2812    0.0000 C   0  0
   16.8000  -14.2808    0.0000 C   0  0
   20.2995  -15.4950    0.0000 C   0  0
   20.9983  -16.7061    0.0000 C   0  0
   22.3982  -16.7066    0.0000 C   0  0
   23.0986  -15.4944    0.0000 C   0  0
   22.3999  -14.2833    0.0000 C   0  0
   20.9999  -14.2828    0.0000 C   0  0
   24.4994  -15.4948    0.0000 N   0  0
   25.8975  -15.4918    0.0000 N   0  0
   27.2974  -15.4918    0.0000 C   0  0
   27.9973  -16.7041    0.0000 C   0  0
   29.3971  -16.7041    0.0000 C   0  0
   30.0971  -15.4918    0.0000 C   0  0
   29.3971  -14.2795    0.0000 C   0  0
   27.9973  -14.2795    0.0000 C   0  0
   31.4969  -15.4918    0.0000 C   0  0
   32.1969  -14.2795    0.0000 C   0  0
   31.4969  -13.0672    0.0000 C   0  0
   30.0971  -13.0672    0.0000 C   0  0
   27.2970  -13.0665    0.0000 N   0  0
   30.0975  -17.9171    0.0000 S   0  0
   14.6986  -15.4918    0.0000 N   0  0
   13.2987  -15.4918    0.0000 N   0  0
   11.8988  -15.4918    0.0000 C   0  0
   11.1989  -14.2795    0.0000 C   0  0
    9.7990  -14.2795    0.0000 C   0  0
    9.0991  -15.4918    0.0000 C   0  0
    9.7990  -16.7041    0.0000 C   0  0
   11.1989  -16.7041    0.0000 C   0  0
    9.0991  -13.0672    0.0000 C   0  0
    7.6993  -13.0672    0.0000 C   0  0
    6.9993  -14.2795    0.0000 C   0  0
    7.6993  -15.4918    0.0000 C   0  0
   11.8992  -13.0665    0.0000 N   0  0
    9.0987  -17.9171    0.0000 S   0  0
   31.4981  -17.9171    0.0000 O   0  5
   29.3969  -19.1305    0.0000 O   0  0
   30.7984  -19.1312    0.0000 O   0  0
    8.1200  -18.8971    0.0000 O   0  0
    9.8003  -19.1323    0.0000 O   0  5
    8.4003  -16.7074    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 20 25  1  0
 17 26  1  0
  1 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 31 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 32 38  1  0
 30 39  1  0
 33 40  1  0
 26 41  1  0
 26 42  2  0
 26 43  2  0
 40 44  2  0
 40 45  1  0
 40 46  2  0
M  CHG  2  41  -1  45  -1
M  END
> <Source_Id>
9835

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Congo red"

> <Canonical_Smiles>
Nc1c(cc(c2ccccc12)S(=O)(=O)[O-])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-]

> <MMDid>
38951

> <Molecular_Formula>
C32H22N6O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
650.103128

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
   16.1933  -12.3200    0.0000 C   0  0
   17.5933  -12.3200    0.0000 N   0  0
   18.2933  -11.1076    0.0000 C   0  0
   19.6933  -11.1076    0.0000 C   0  0
   20.3933   -9.8951    0.0000 C   0  0
   19.6933   -8.6827    0.0000 C   0  0
   18.2933   -8.6827    0.0000 C   0  0
   17.5933   -9.8951    0.0000 C   0  0
   20.3929  -12.3193    0.0000 O   0  0
   20.3945   -7.4682    0.0000 C   0  0
   15.3704  -11.1874    0.0000 S   0  0
   14.0389  -11.6200    0.0000 C   0  0
   14.0389  -13.0200    0.0000 C   0  0
   15.3704  -13.4526    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  1 14  2  0
M  END
> <Source_Id>
9837

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"CBS 113A"

> <Canonical_Smiles>
Cc1ccc(Nc2nccs2)c(O)c1

> <MMDid>
38952

> <Molecular_Formula>
C10H10N2OS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.051384

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
   17.5552  -15.2514    0.0000 C   0  0  2  0  0  0
   17.5552  -16.6456    0.0000 C   0  0
   18.9494  -15.2514    0.0000 C   0  0  2  0  0  0
   18.9521  -16.6459    0.0000 N   0  0
   20.2782  -17.0773    0.0000 C   0  0
   21.0986  -15.9443    0.0000 C   0  0
   20.2737  -14.8150    0.0000 S   0  0
   16.3416  -14.5482    0.0000 C   0  0  1  0  0  0
   15.1415  -15.2451    0.0000 C   0  0
   20.7152  -18.4011    0.0000 C   0  0
   22.0749  -18.6830    0.0000 O   0  0
   19.6861  -19.4366    0.0000 O   0  0
   16.5675  -17.6331    0.0000 O   0  0
   16.3428  -13.1541    0.0000 O   0  0
   23.2990  -17.9669    0.0000 C   0  0
   24.5098  -18.6658    0.0000 O   0  0
   25.7204  -17.9669    0.0000 C   0  0
   26.9310  -18.6658    0.0000 C   0  0
   25.7204  -16.5689    0.0000 O   0  0
   22.5078  -15.9398    0.0000 C   0  0
   22.8696  -14.5895    0.0000 O   0  0
   24.2199  -14.2277    0.0000 C   0  0
   24.5818  -12.8774    0.0000 N   0  0
   25.2079  -15.2156    0.0000 O   0  0
  8  9  1  0
  1  2  1  1
  5 10  1  0
  2  4  1  0
 10 11  1  0
  3  1  1  0
 10 12  2  0
  3  4  1  0
  2 13  2  0
  4  5  1  0
  8 14  1  1
  5  6  2  0
  6  7  1  0
  3  7  1  1
  1  8  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
10047

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ritipenem acoxil hydrate"

> <Canonical_Smiles>
C[C@@H](O)[C@H]1[C@H]2SC(=C(N2C1=O)C(=O)OCOC(=O)C)COC(=O)N

> <MMDid>
38953

> <Molecular_Formula>
C13H16N2O8S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.062739

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   19.3200  -15.1200    0.0000 C   0  0
   20.5100  -14.4200    0.0000 C   0  0
   21.7700  -15.1200    0.0000 N   0  0
   22.9600  -14.4200    0.0000 C   0  0
   24.1500  -15.1200    0.0000 C   0  0
   25.4100  -14.4200    0.0000 N   0  3
   26.6000  -15.1200    0.0000 C   0  0
   18.1300  -14.4200    0.0000 C   0  0
   16.8700  -15.1200    0.0000 C   0  0
   16.8700  -16.5200    0.0000 C   0  0
   18.1300  -17.2200    0.0000 C   0  0
   19.3200  -16.5200    0.0000 C   0  0
   21.7700  -16.5200    0.0000 C   0  0
   20.5100  -17.2200    0.0000 C   0  0
   20.5100  -18.6200    0.0000 C   0  0
   21.7700  -19.3200    0.0000 C   0  0
   22.9600  -18.6200    0.0000 C   0  0
   22.9600  -17.2200    0.0000 C   0  0
   25.4100  -13.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  6 19  1  0
M  CHG  1   6   1
M  END
> <Source_Id>
10162

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenbenzamine hydrochloride"

> <Canonical_Smiles>
C[NH+](C)CCN(Cc1ccccc1)c2ccccc2

> <MMDid>
38954

> <Molecular_Formula>
C17H23N2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
255.186672

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
   22.5190  -17.8242    0.0000 C   0  0
   22.5190  -19.2145    0.0000 C   0  0
   23.7230  -19.9097    0.0000 C   0  0
   24.9272  -19.2145    0.0000 C   0  0
   24.9272  -17.8242    0.0000 C   0  0
   23.7230  -17.1290    0.0000 C   0  0
   21.3149  -19.9097    0.0000 C   0  0
   21.3149  -21.3001    0.0000 C   0  0
   22.5190  -21.9953    0.0000 C   0  0
   23.7230  -21.3001    0.0000 C   0  0
   26.1498  -19.9206    0.0000 N   0  0
   26.1495  -21.3000    0.0000 N   0  0
   27.3418  -21.9887    0.0000 C   0  0
   27.3416  -23.3854    0.0000 C   0  0
   28.5456  -24.0807    0.0000 C   0  0
   29.7498  -23.3857    0.0000 C   0  0
   29.7500  -21.9890    0.0000 C   0  0
   28.5460  -21.2936    0.0000 C   0  0
   26.1374  -24.0804    0.0000 C   0  0
   26.1372  -25.4708    0.0000 C   0  0
   27.3413  -26.1662    0.0000 C   0  0
   28.5454  -25.4711    0.0000 C   0  0
   30.9530  -24.0806    0.0000 S   0  0
   32.1125  -24.7760    0.0000 O   0  5
   31.6259  -22.8990    0.0000 O   0  0
   30.2355  -25.2626    0.0000 O   0  0
   26.1498  -17.1181    0.0000 O   0  0
   23.7230  -15.7388    0.0000 S   0  0
   22.3104  -15.7386    0.0000 O   0  0
   25.0912  -15.7386    0.0000 O   0  0
   23.7008  -14.3482    0.0000 O   0  5
   20.1276  -21.9857    0.0000 S   0  0
   19.2516  -20.7439    0.0000 O   0  0
   21.1286  -23.3161    0.0000 O   0  0
   19.0431  -22.8990    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
  5 27  1  0
  6 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  CHG  3  24  -1  31  -1  35  -1
M  END
> <Source_Id>
10508

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amaranth"

> <Canonical_Smiles>
Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-])c4ccc(cc4cc1S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
38955

> <Molecular_Formula>
C20H11N2O10S3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
534.955939

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
   17.6400  -16.7300    0.0000 Cr  0  0
   17.6400  -15.3300    0.0000 O   0  0
   17.6400  -18.1300    0.0000 O   0  0
   19.1800  -16.7300    0.0000 O   0  0
   16.2400  -16.7300    0.0000 O   0  5
   20.4400  -16.7300    0.0000 Cr  0  0
   21.8400  -16.7300    0.0000 O   0  5
   20.4400  -18.1300    0.0000 O   0  0
   20.4400  -15.3300    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
M  CHG  2   5  -1   7  -1
M  END
> <Source_Id>
10967

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium dichromate"

> <Canonical_Smiles>
[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]

> <MMDid>
38956

> <Molecular_Formula>
Cr2O7

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
2

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
215.8443308

$$$$

  SciTegic01210911002D

 12 10  0  0  0  0            999 V2000
   14.3500  -15.1200    0.0000 C   0  0
   15.5624  -15.8200    0.0000 S   0  5
   13.1376  -15.8200    0.0000 N   0  0
   14.3500  -13.7200    0.0000 S   0  0
   11.9421  -15.1296    0.0000 C   0  0
   13.1375  -17.2198    0.0000 C   0  0
   22.6100  -15.2600    0.0000 C   0  0
   23.8224  -15.9600    0.0000 N   0  0
   21.3976  -15.9600    0.0000 S   0  5
   22.6100  -13.8600    0.0000 S   0  0
   25.0179  -15.2696    0.0000 C   0  0
   23.8225  -17.3598    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  1  0
  3  6  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  1  0
M  CHG  2   2  -1   9  -1
M  END
> <Source_Id>
10969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ziram"

> <Canonical_Smiles>
CN(C)C(=S)[S-].CN(C)C(=S)[S-]

> <MMDid>
38957

> <Molecular_Formula>
C6H12N2S4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
239.987234

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   16.9061  -14.6226    0.0000 C   0  0
   18.1344  -15.3003    0.0000 N   0  0
   15.7139  -15.3370    0.0000 N   0  0
   18.0961  -16.6968    0.0000 C   0  0
   15.6685  -16.7218    0.0000 C   0  0
   16.9664  -17.4066    0.0000 N   0  0
   19.3412  -14.6106    0.0000 C   0  0
   19.3412  -13.2183    0.0000 C   0  0
   20.5423  -15.3062    0.0000 C   0  0
   20.5481  -12.5216    0.0000 C   0  0
   21.7420  -14.6164    0.0000 C   0  0
   21.7480  -13.2242    0.0000 C   0  0
   22.9578  -12.5275    0.0000 Cl  0  0
   16.9507  -13.2292    0.0000 N   0  0
   14.5422  -17.4427    0.0000 N   0  0
   18.8516  -17.9010    0.0000 C   0  0
   19.5591  -16.6963    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  2  0
  7  2  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  5 15  1  0
  4 16  1  0
  4 17  1  0
M  END
> <Source_Id>
11008

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cycloguanil hydrochloride"

> <Canonical_Smiles>
CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2

> <MMDid>
38958

> <Molecular_Formula>
C11H14ClN5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.09377271

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
   12.8800  -12.4946    0.0000 N   0  0
   11.6692  -11.7962    0.0000 C   0  0
   14.0908  -11.7962    0.0000 C   0  0
   12.8800  -13.8976    0.0000 C   0  0
   10.4526  -12.4946    0.0000 C   0  0
   15.3074  -12.4946    0.0000 C   0  0
    9.2417  -11.7962    0.0000 Cl  0  0
   16.5183  -11.7962    0.0000 Cl  0  0
   11.6536  -14.6053    0.0000 C   0  0
   14.1063  -14.6054    0.0000 C   0  0
   15.3326  -13.8967    0.0000 O   0  0
   14.1061  -16.0296    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
11049

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride"

> <Canonical_Smiles>
CC(N(CCCl)CCCl)C(=O)O

> <MMDid>
38959

> <Molecular_Formula>
C7H13Cl2NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.03233442

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    9.6600  -11.9700    0.0000 C   0  0
    9.6600  -13.3700    0.0000 C   0  0
   10.8724  -14.0700    0.0000 C   0  0
   12.0849  -13.3700    0.0000 C   0  0
   12.0849  -11.9700    0.0000 C   0  0
   10.8724  -11.2700    0.0000 C   0  0
   13.4164  -13.8026    0.0000 C   0  0
   14.2393  -12.6700    0.0000 C   0  0
   13.4164  -11.5374    0.0000 C   0  0
   15.6100  -12.6700    0.0000 C   0  0
   13.8475  -15.1294    0.0000 C   0  0
   16.3100  -13.8824    0.0000 C   0  0
   17.7100  -13.8824    0.0000 C   0  0
   18.4100  -12.6700    0.0000 C   0  0
   17.7100  -11.4576    0.0000 C   0  0
   16.3100  -11.4576    0.0000 C   0  0
   12.9211  -16.1585    0.0000 C   0  0
   13.3538  -17.4899    0.0000 C   0  0
   14.7233  -17.7809    0.0000 C   0  0
   15.6497  -16.7518    0.0000 C   0  0
   15.2170  -15.4203    0.0000 C   0  0
   19.8100  -12.6700    0.0000 O   0  0
   20.5100  -13.8824    0.0000 C   0  0
   15.1534  -19.1046    0.0000 O   0  0
   16.4918  -19.3893    0.0000 C   0  0
   16.9270  -20.7295    0.0000 C   0  0
   18.3068  -21.0232    0.0000 N   0  0
   19.2701  -19.9536    0.0000 C   0  0
   18.7356  -22.3429    0.0000 C   0  0
   20.6195  -20.2406    0.0000 C   0  0
    8.4476  -11.2700    0.0000 O   0  0
    7.2521  -11.9604    0.0000 C   0  0
   17.8163  -23.3641    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  1  0
  8 10  1  0
  7 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 21  1  0
 14 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
  1 31  1  0
 31 32  1  0
 29 33  1  0
M  END
> <Source_Id>
11066

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3- yl]phenoxy]ethanamine hydrochloride"

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)C2=C(Cc3cc(OC)ccc23)c4ccc(OC)cc4

> <MMDid>
38960

> <Molecular_Formula>
C29H33NO3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.246044

$$$$

  SciTegic01210911002D

 37 41  0  0  0  0            999 V2000
   19.7400  -18.6200    0.0000 C   0  0
   19.7400  -20.0200    0.0000 C   0  0
   20.9524  -20.7200    0.0000 C   0  0
   22.1649  -20.0200    0.0000 C   0  0
   22.1649  -18.6200    0.0000 C   0  0
   20.9524  -17.9200    0.0000 C   0  0
   20.9524  -16.5202    0.0000 N   0  3
   19.7232  -15.8103    0.0000 O   0  0
   23.3960  -17.9090    0.0000 C   0  0
   18.5276  -20.7200    0.0000 C   0  0
   24.6012  -18.6047    0.0000 N   0  0
   23.3957  -16.6601    0.0000 O   0  0
   25.7835  -17.9219    0.0000 C   0  0
   26.9775  -18.6112    0.0000 C   0  0
   28.1899  -17.9112    0.0000 C   0  0
   28.1899  -16.5112    0.0000 C   0  0
   26.9960  -15.8219    0.0000 C   0  0
   25.7835  -16.5219    0.0000 C   0  0
   29.4134  -15.8046    0.0000 C   0  0
   30.6868  -16.3715    0.0000 N   0  0
   31.6194  -15.3356    0.0000 C   0  0
   30.9224  -14.1286    0.0000 C   0  0
   29.5591  -14.4184    0.0000 N   0  0
   17.3321  -20.0296    0.0000 N   0  0
   18.5275  -22.1198    0.0000 O   0  0
   16.1447  -20.7151    0.0000 C   0  0
   14.9535  -20.0271    0.0000 C   0  0
   13.7409  -20.7270    0.0000 C   0  0
   13.7408  -22.1270    0.0000 C   0  0
   14.9320  -22.8149    0.0000 C   0  0
   16.1445  -22.1151    0.0000 C   0  0
   12.5158  -22.8342    0.0000 C   0  0
   11.2436  -22.2676    0.0000 N   0  0
   10.3116  -23.3025    0.0000 C   0  0
   11.0079  -24.5087    0.0000 C   0  0
   12.3702  -24.2192    0.0000 N   0  0
   22.1481  -15.8298    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  2 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 23  2  0
 10 24  1  0
 10 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 26 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 36  2  0
  7 37  1  0
M  CHG  2   7   1  37  -1
M  END
> <Source_Id>
11081

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"HR1917"

> <Canonical_Smiles>
[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)C3=NCCN3)C(=O)Nc4ccc(cc4)C5=NCCN5

> <MMDid>
38961

> <Molecular_Formula>
C26H23N7O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.181153

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
   20.5100  -20.9300    0.0000 C   0  0
   19.3200  -21.6300    0.0000 C   0  0
   19.3200  -23.0300    0.0000 C   0  0
   20.5100  -23.7300    0.0000 C   0  0
   21.7700  -23.0300    0.0000 C   0  0
   21.7700  -21.6300    0.0000 C   0  0
   22.9600  -23.7300    0.0000 C   0  0
   18.0600  -21.0000    0.0000 O   0  0
   22.9600  -25.1300    0.0000 C   0  0
   24.1500  -25.7600    0.0000 C   0  0
   24.1500  -27.1600    0.0000 C   0  0
   25.4100  -27.9300    0.0000 C   0  0
   26.6000  -27.1600    0.0000 C   0  0
   26.6000  -25.8300    0.0000 C   0  0
   25.3400  -25.0600    0.0000 C   0  0
   27.7900  -27.8600    0.0000 O   0  0
   21.7000  -25.8300    0.0000 O   0  0
   24.1500  -23.0300    0.0000 N   0  0
   16.8917  -21.7714    0.0000 C   0  0
   29.0081  -27.1699    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  2  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13 16  1  0
  9 17  1  0
  7 18  1  0
  8 19  1  0
 16 20  1  0
M  END
> <Source_Id>
11098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Evadol hydrochloride"

> <Canonical_Smiles>
COc1ccc(cc1)C(N)C(O)c2ccc(OC)cc2

> <MMDid>
38962

> <Molecular_Formula>
C16H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.136494

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
   18.5090  -18.2451    0.0000 C   0  0
   18.5090  -19.6479    0.0000 C   0  0
   19.7276  -20.3528    0.0000 C   0  0
   20.9389  -19.6479    0.0000 C   0  0
   20.9389  -18.2451    0.0000 C   0  0
   19.7276  -17.5475    0.0000 C   0  0
   22.1553  -20.3518    0.0000 C   0  0
   23.3703  -19.6460    0.0000 C   0  0
   24.5865  -20.3501    0.0000 C   0  0
   24.5855  -21.7478    0.0000 C   0  0
   25.8016  -22.4448    0.0000 C   0  0
   27.0098  -21.7459    0.0000 C   0  0
   27.0088  -20.3434    0.0000 C   0  0
   25.7996  -19.6394    0.0000 C   0  0
   17.2986  -17.5434    0.0000 C   0  0
   28.2183  -22.4425    0.0000 C   0  0
   29.4170  -21.7490    0.0000 N   0  0
   28.2194  -23.8430    0.0000 N   0  0
   16.1095  -18.2271    0.0000 N   0  0
   17.3009  -16.1297    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  1 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 15 20  2  0
M  END
> <Source_Id>
11127

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"4,4'-Stilbenedicarboxamidine dihydrochloride"

> <Canonical_Smiles>
NC(=N)c1ccc(\C=C\c2ccc(cc2)C(=N)N)cc1

> <MMDid>
38963

> <Molecular_Formula>
C16H16N4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.137496

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
   15.2060  -20.0790    0.0000 C   0  0
   16.6060  -20.0790    0.0000 C   0  0
   17.3067  -21.2926    0.0000 C   0  0
   14.5068  -18.8680    0.0000 Cl  0  0
   14.4973  -21.3066    0.0000 C   0  0
   13.0903  -21.3069    0.0000 C   0  0
   12.3905  -22.5195    0.0000 C   0  0
   13.0907  -23.7318    0.0000 C   0  0
   14.4978  -23.7315    0.0000 C   0  0
   15.1976  -22.5190    0.0000 C   0  0
   16.6081  -22.5027    0.0000 C   0  0
   17.3081  -23.7151    0.0000 C   0  0
   18.7081  -23.7152    0.0000 C   0  0
   19.4067  -22.5051    0.0000 C   0  0
   18.7067  -21.2926    0.0000 C   0  0
   17.2971  -18.8817    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  3 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 15  1  0
  2 16  1  0
M  END
> <Source_Id>
11149

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride"

> <Canonical_Smiles>
NC(C(Cl)c1ccccc1)c2ccccc2

> <MMDid>
38964

> <Molecular_Formula>
C14H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.08147671

$$$$

  SciTegic01210911002D

 24 24  0  0  1  0            999 V2000
   24.9659  -17.0450    0.0000 C   0  0  2  0  0  0
   24.9659  -15.6420    0.0000 C   0  0  2  0  0  0
   23.6315  -15.2084    0.0000 C   0  0  2  0  0  0
   22.8068  -16.3435    0.0000 C   0  0
   23.6315  -17.4786    0.0000 C   0  0  1  0  0  0
   26.1809  -14.9404    0.0000 C   0  0
   27.3961  -15.6420    0.0000 C   0  0
   28.7991  -15.6420    0.0000 C   0  0
   30.0393  -14.9404    0.0000 C   0  0
   31.2545  -15.6420    0.0000 C   0  0
   32.4695  -14.9404    0.0000 C   0  0
   33.6846  -15.6420    0.0000 C   0  0
   34.8997  -14.9404    0.0000 O   0  5
   33.6846  -16.9748    0.0000 O   0  0
   26.1809  -17.7465    0.0000 C   0  0
   27.3961  -17.0450    0.0000 C   0  0
   28.6111  -17.7465    0.0000 C   0  0
   29.8262  -17.0450    0.0000 C   0  0
   31.0413  -17.7465    0.0000 C   0  0
   32.2564  -17.0450    0.0000 C   0  0
   33.4714  -17.7465    0.0000 C   0  0
   34.6865  -17.0450    0.0000 C   0  0
   23.2017  -13.8859    0.0000 O   0  0
   23.2017  -18.8010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  2  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  6
  5 24  1  6
M  CHG  1  13  -1
M  END
> <Source_Id>
11187

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"S 1033"

> <Canonical_Smiles>
CCCCCC\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

> <MMDid>
38965

> <Molecular_Formula>
C20H33O4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
337.237336

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
   24.4987  -17.7323    0.0000 C   0  0
   24.4987  -19.1333    0.0000 C   0  0
   25.7158  -19.8374    0.0000 C   0  0
   26.9256  -19.1333    0.0000 C   0  0
   26.9256  -17.7323    0.0000 C   0  0
   25.7158  -17.0355    0.0000 C   0  0
   28.1405  -19.8364    0.0000 C   0  0
   29.3540  -19.1314    0.0000 C   0  0
   30.5687  -19.8347    0.0000 C   0  0
   30.5677  -21.2306    0.0000 C   0  0
   31.7823  -21.9268    0.0000 C   0  0
   32.9890  -21.2287    0.0000 C   0  0
   32.9880  -19.8280    0.0000 C   0  0
   31.7803  -19.1248    0.0000 C   0  0
   23.2898  -17.0314    0.0000 N   0  0
   34.1959  -21.9245    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4  7  1  0
  1  2  1  0
  7  8  2  0
  2  3  2  0
  8  9  1  0
  1 15  1  0
 12 16  1  0
M  END
> <Source_Id>
11189

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"4,4'-Diaminostilbene dihydrochloride"

> <Canonical_Smiles>
Nc1ccc(\C=C\c2ccc(N)cc2)cc1

> <MMDid>
38966

> <Molecular_Formula>
C14H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.115698

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
   27.0420  -17.4792    0.0000 N   0  0
   27.4628  -18.7884    0.0000 C   0  0
   28.1642  -16.6376    0.0000 C   0  0
   25.8263  -16.7778    0.0000 C   0  0
   28.8655  -18.7884    0.0000 N   0  0
   26.6212  -19.9573    0.0000 C   0  0
   29.2863  -17.4792    0.0000 C   0  0
   28.1642  -15.2349    0.0000 C   0  0
   24.6107  -17.5260    0.0000 C   0  0
   27.2290  -21.2197    0.0000 C   0  0
   30.6422  -17.0584    0.0000 Cl  0  0
   29.3798  -14.5335    0.0000 C   0  0
   26.3874  -22.3418    0.0000 C   0  0
   26.9484  -23.6509    0.0000 C   0  0
   23.3982  -16.8260    0.0000 C   0  0
   22.1858  -17.5260    0.0000 C   0  0
   22.1858  -18.9260    0.0000 C   0  0
   23.3982  -19.6260    0.0000 C   0  0
   24.6107  -18.9260    0.0000 C   0  0
   23.3986  -15.4001    0.0000 N   0  3
   24.5972  -14.7084    0.0000 O   0  5
   22.1724  -14.6917    0.0000 O   0  0
   30.6188  -15.2489    0.0000 O   0  5
   29.3804  -13.1601    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 13 14  1  0
  5  7  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 12 24  2  0
M  CHG  3  20   1  21  -1  23  -1
M  END
> <Source_Id>
11267

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"CV 2961"

> <Canonical_Smiles>
CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc2ccccc2[N+](=O)[O-]

> <MMDid>
38967

> <Molecular_Formula>
C16H17ClN3O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
350.09021071

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
   14.0700  -17.7800    0.0000 C   0  0
   14.0700  -19.1800    0.0000 C   0  0
   15.2824  -19.8800    0.0000 C   0  0
   16.4949  -19.1800    0.0000 C   0  0
   16.4949  -17.7800    0.0000 N   0  0
   15.2824  -17.0800    0.0000 C   0  0
   17.7324  -19.8800    0.0000 C   0  0
   18.9449  -19.1800    0.0000 C   0  0
   20.1573  -19.8800    0.0000 N   0  0
   18.9449  -17.7802    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
11339

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"CMN 131"

> <Canonical_Smiles>
NC(=S)Cc1ccccn1

> <MMDid>
38968

> <Molecular_Formula>
C7H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.040819

$$$$

  SciTegic01210911002D

 89 95  0  0  1  0            999 V2000
   31.0800  -26.7400    0.0000 N   0  0
   31.0800  -25.3400    0.0000 C   0  0  1  0  0  0
   29.6800  -27.0900    0.0000 C   0  0
   29.0500  -25.9000    0.0000 C   0  0  1  0  0  0
   29.8200  -24.7800    0.0000 C   0  0
   27.6500  -25.8300    0.0000 O   0  0
   32.2000  -27.3700    0.0000 C   0  0
   33.4600  -26.7400    0.0000 C   0  0
   34.5800  -27.3700    0.0000 N   0  0
   35.7700  -26.7400    0.0000 C   0  0
   36.9600  -27.3700    0.0000 C   0  0  2  0  0  0
   38.0800  -26.7400    0.0000 C   0  0
   39.2700  -27.3700    0.0000 C   0  0  2  0  0  0
   40.4600  -26.7400    0.0000 C   0  0
   41.6500  -27.3700    0.0000 N   0  0
   42.7700  -26.7400    0.0000 C   0  0
   31.7100  -28.4900    0.0000 O   0  0
   42.7700  -25.3400    0.0000 C   0  0  1  0  0  0
   33.4600  -28.0000    0.0000 C   0  0  2  0  0  0
   35.7700  -28.0000    0.0000 O   0  0
   36.9600  -31.9900    0.0000 N   0  0
   40.4600  -28.1400    0.0000 O   0  0
   43.9600  -27.3000    0.0000 O   0  0
   41.6500  -24.6400    0.0000 N   0  0
   40.4600  -25.3400    0.0000 C   0  0
   39.3400  -24.6400    0.0000 C   0  0  1  0  0  0
   38.1500  -25.3400    0.0000 N   0  0
   36.9600  -24.6400    0.0000 C   0  0
   35.8400  -25.3400    0.0000 C   0  0
   34.6500  -24.6400    0.0000 N   0  0
   33.6000  -25.3400    0.0000 C   0  0
   43.8200  -24.4300    0.0000 C   0  0  2  0  0  0
   43.1900  -23.1700    0.0000 C   0  0
   41.9300  -23.3100    0.0000 C   0  0
   33.3200  -24.2200    0.0000 O   0  0
   40.4600  -24.0100    0.0000 O   0  0
   36.9600  -23.5200    0.0000 O   0  0
   34.1600  -29.1900    0.0000 O   0  0
   32.7600  -29.1900    0.0000 C   0  0
   45.0800  -24.6400    0.0000 O   0  0
   43.8900  -22.0500    0.0000 C   0  0
   39.3400  -22.8200    0.0000 C   0  0  1  0  0  0
   40.2500  -21.9100    0.0000 C   0  0
   40.2500  -20.5100    0.0000 C   0  0
   38.3600  -21.9100    0.0000 O   0  0
   41.2300  -19.5300    0.0000 O   0  0
   39.3400  -19.5300    0.0000 N   0  0
   35.8400  -24.0100    0.0000 C   0  0  2  0  0  0
   36.1900  -22.6800    0.0000 O   0  0
   35.1400  -22.8200    0.0000 C   0  0  1  0  0  0
   33.8100  -22.8200    0.0000 O   0  0
   35.1400  -21.4900    0.0000 C   0  0
   36.3300  -20.7900    0.0000 C   0  0
   36.3300  -19.4600    0.0000 C   0  0
   35.1400  -18.7600    0.0000 C   0  0
   34.0200  -19.4600    0.0000 C   0  0
   34.0200  -20.7900    0.0000 C   0  0
   35.1400  -17.3600    0.0000 O   0  0
   32.8300  -18.7600    0.0000 O   0  0
   31.7100  -19.4600    0.0000 S   0  0
   30.5200  -18.7600    0.0000 O   0  0
   31.7100  -20.7900    0.0000 O   0  0
   30.5200  -20.0900    0.0000 O   0  5
   38.0800  -32.6200    0.0000 C   0  0
   39.3400  -31.9900    0.0000 C   0  0
   38.0800  -34.0200    0.0000 O   0  0
   40.4600  -32.6200    0.0000 C   0  0
   41.7200  -31.9900    0.0000 C   0  0
   41.7200  -30.5900    0.0000 C   0  0
   40.4600  -29.8900    0.0000 C   0  0
   39.3400  -30.5900    0.0000 C   0  0
   39.3400  -28.7700    0.0000 O   0  0
   42.8400  -29.8900    0.0000 C   0  0
   44.1000  -30.4500    0.0000 C   0  0
   45.0100  -29.4700    0.0000 C   0  0
   44.3800  -28.2800    0.0000 O   0  0
   42.9800  -28.5600    0.0000 N   0  0
   46.2000  -30.1000    0.0000 C   0  0
   46.2000  -31.5000    0.0000 C   0  0
   47.3200  -32.2000    0.0000 C   0  0
   48.5800  -31.5000    0.0000 C   0  0
   48.5800  -30.1000    0.0000 C   0  0
   47.3200  -29.4700    0.0000 C   0  0
   49.7700  -29.4700    0.0000 O   0  0
   50.8900  -30.1000    0.0000 C   0  0
   52.0800  -29.4700    0.0000 C   0  0
   53.2700  -30.1000    0.0000 C   0  0
   54.4600  -29.4700    0.0000 C   0  0
   55.6500  -30.1000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  2  5  1  1
  4  6  1  6
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 18 16  1  1
  8 19  1  0
 10 20  2  0
 11 21  1  6
 14 22  1  0
 16 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 24 34  1  0
 31 35  2  0
 25 36  2  0
 28 37  2  0
 19 38  1  6
 19 39  1  0
 32 40  1  6
 33 41  1  0
 26 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  6
 44 46  2  0
 44 47  1  0
 29 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  0
 50 52  1  1
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 52 57  1  0
 55 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  2  0
 60 63  1  0
 21 64  1  0
 64 65  1  0
 64 66  2  0
 65 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 65 71  1  0
 13 72  1  6
 69 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 73 77  2  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 78 83  1  0
 78 75  1  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  CHG  1  63  -1
M  END
> <Source_Id>
11477

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"FK463"

> <Canonical_Smiles>
CCCCCOc1cccc(c1)c2onc(c2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)C(O)NC(=O)[C@@H]5[C@@H](O)C(C)CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(=O)[O-
])c7)[C@H](O)CC(=O)N

> <MMDid>
38969

> <Molecular_Formula>
C56H70N9O23S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1268.429983

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
   21.6985  -20.2981    0.0000 C   0  0
   21.6985  -21.6979    0.0000 N   0  0
   22.9108  -22.3978    0.0000 C   0  0
   24.1231  -21.6979    0.0000 N   0  0
   24.1231  -20.2981    0.0000 C   0  0
   22.9108  -19.5982    0.0000 N   0  0
   22.9108  -23.7974    0.0000 O   0  0
   20.4863  -19.5982    0.0000 O   0  0
   25.3541  -19.5872    0.0000 C   0  0
   26.5591  -20.2828    0.0000 O   0  0
   25.3538  -18.1985    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  3  7  2  0
  1  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
11558

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium 2,6-dihydroxytriazinecarboxylate"

> <Canonical_Smiles>
[O-]C(=O)C1=NC(=O)NC(=O)N1

> <MMDid>
38970

> <Molecular_Formula>
C4H2N3O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
156.003983

$$$$

  SciTegic01210911002D

 56 59  0  0  0  0            999 V2000
   21.2039  -19.7260    0.0000 C   0  0
   21.2039  -21.1298    0.0000 C   0  0
   22.4197  -21.8317    0.0000 C   0  0
   23.6354  -21.1298    0.0000 C   0  0
   23.6354  -19.7260    0.0000 C   0  0
   22.4197  -19.0241    0.0000 C   0  0
   24.8511  -21.8317    0.0000 C   0  0
   26.0667  -21.1298    0.0000 C   0  0
   26.0667  -19.7260    0.0000 C   0  0
   24.8511  -19.0241    0.0000 C   0  0
   24.8511  -17.6204    0.0000 O   0  0
   22.4197  -17.6206    0.0000 N   0  0
   27.2676  -19.0327    0.0000 N   0  0
   19.9882  -19.0241    0.0000 N   0  0
   28.4591  -19.7205    0.0000 N   0  0
   18.7896  -19.7164    0.0000 N   0  0
   17.5989  -19.0290    0.0000 C   0  0
   17.5988  -17.6206    0.0000 C   0  0
   16.3831  -16.9188    0.0000 C   0  0
   15.1675  -17.6208    0.0000 C   0  0
   15.1676  -19.0292    0.0000 C   0  0
   16.3834  -19.7310    0.0000 C   0  0
   29.6530  -19.0309    0.0000 C   0  0
   30.8460  -19.7196    0.0000 C   0  0
   32.0616  -19.0177    0.0000 C   0  0
   32.0615  -17.6139    0.0000 C   0  0
   30.8687  -16.9252    0.0000 C   0  0
   29.6530  -17.6272    0.0000 C   0  0
   33.2905  -16.9041    0.0000 S   0  0
   13.9516  -16.9190    0.0000 S   0  0
   13.9516  -15.5151    0.0000 O   0  0
   13.9516  -18.3227    0.0000 O   0  0
   33.2905  -15.5004    0.0000 O   0  0
   33.2905  -18.3079    0.0000 O   0  0
   12.5707  -16.9190    0.0000 C   0  0
   34.6801  -16.9042    0.0000 C   0  0
   11.8690  -18.1343    0.0000 C   0  0
   35.3881  -18.1307    0.0000 C   0  0
   10.4652  -18.1342    0.0000 O   0  0
   36.7858  -18.1307    0.0000 O   0  0
    9.0614  -18.1342    0.0000 S   0  0
   38.1896  -18.1307    0.0000 S   0  0
    7.6577  -18.1342    0.0000 O   0  0
    9.0614  -16.7305    0.0000 O   0  0
    9.0614  -19.5380    0.0000 O   0  5
   39.5934  -18.1307    0.0000 O   0  0
   38.1896  -16.7270    0.0000 O   0  0
   38.1896  -19.5345    0.0000 O   0  5
   19.9882  -21.8317    0.0000 S   0  0
   27.2676  -21.8232    0.0000 S   0  0
   18.9955  -20.8390    0.0000 O   0  0
   20.9809  -22.8242    0.0000 O   0  5
   18.7725  -22.5336    0.0000 O   0  0
   28.4833  -21.1213    0.0000 O   0  0
   26.1349  -22.6049    0.0000 O   0  5
   28.4833  -22.5251    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
  6 12  1  0
  9 13  1  0
  1 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 26 29  1  0
 20 30  1  0
 30 31  2  0
 30 32  2  0
 29 33  2  0
 29 34  2  0
 30 35  1  0
 29 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  2  0
 41 44  2  0
 41 45  1  0
 42 46  2  0
 42 47  2  0
 42 48  1  0
  2 49  1  0
  8 50  1  0
 49 51  2  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
 50 55  1  0
 50 56  2  0
M  CHG  4  45  -1  48  -1  52  -1  55  -1
M  END
> <Source_Id>
11559

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Reactive black 5"

> <Canonical_Smiles>
Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)[O-])c(cc3cc(c(N=Nc4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)[O-])c(O)c13)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
38971

> <Molecular_Formula>
C26H21N5O19S6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
898.91331

$$$$

  SciTegic01210911002D

 92 98  0  0  1  0            999 V2000
    8.0460    1.5610    0.0000 P   0  0
    5.3800    2.2260    0.0000 O   0  0
   12.2650   -3.2700    0.0000 O   0  0
   12.5580   -1.4460    0.0000 O   0  0
   18.5460   -4.0840    0.0000 O   0  0
    7.3500    3.0480    0.0000 O   0  0
   11.7590    2.2750    0.0000 O   0  0
   15.5400   -3.2890    0.0000 O   0  0
    7.2800    1.2550    0.0000 O   0  0
   16.9900    4.0190    0.0000 O   0  0
   20.4860   -2.5690    0.0000 O   0  0
    6.0810    0.1320    0.0000 O   0  0
    8.8120    1.8670    0.0000 O   0  0
    7.7400    2.3270    0.0000 O   0  0
    8.3530    0.7950    0.0000 O   0  0
   14.8510   -1.8160    0.0000 N   0  0
   14.5680   -0.2720    0.0000 N   0  5
   16.8300   -1.6640    0.0000 N   0  0
   16.4720    0.2870    0.0000 N   0  0
    5.7170    5.0020    0.0000 N   0  0
    5.6650    3.6680    0.0000 N   0  0
    0.4120   -7.2940    0.0000 N   0  0
   11.4460   -2.1000    0.0000 N   0  0
   11.2690   -0.8280    0.0000 N   0  0
   17.4680   -5.0210    0.0000 N   0  0
   10.8750    1.1530    0.0000 N   0  0
   15.9440   -4.6600    0.0000 N   0  0
   18.4180    3.9780    0.0000 N   0  0
   20.2970   -3.9860    0.0000 N   0  0
   14.0500   -1.6220    0.0000 C   0  0  1  0  0  0
   13.8060   -0.5870    0.0000 C   0  0
   13.6170   -2.3240    0.0000 C   0  0  2  0  0  0
   14.9140   -2.6380    0.0000 C   0  0
   13.2710    0.0420    0.0000 C   0  0  1  0  0  0
   14.5050    0.5500    0.0000 C   0  0
   13.7040    0.7440    0.0000 C   0  0  2  0  0  0
   14.1520   -2.9530    0.0000 C   0  0  1  0  0  0
   -0.4120   -7.2940    0.0000 C   0  5
   16.7200   -2.4820    0.0000 C   0  0
   16.2390    1.0790    0.0000 C   0  0
   17.2970    0.2640    0.0000 C   0  0
   17.6410   -1.5160    0.0000 C   0  0
   13.2350   -1.4900    0.0000 C   0  0
   15.7160   -2.8330    0.0000 C   0  0
   15.4140    1.1020    0.0000 C   0  0
   17.4640   -2.8390    0.0000 C   0  0  2  0  0  0
   17.5740    1.0410    0.0000 C   0  0
   16.9200    1.5450    0.0000 C   0  0  2  0  0  0
   18.0330   -2.2410    0.0000 C   0  0  2  0  0  0
   17.7500   -0.6980    0.0000 C   0  0
   12.8700   -1.9760    0.0000 C   0  0
    4.9230    4.7780    0.0000 C   0  0
   12.9320   -2.7830    0.0000 C   0  0
    6.1760    4.3160    0.0000 C   0  0
   12.4480   -0.0210    0.0000 C   0  0
   13.0550    1.2550    0.0000 C   0  0
   13.9580   -3.7550    0.0000 C   0  0
   13.8040    1.5630    0.0000 C   0  0
   15.7570   -3.6570    0.0000 C   0  0
   17.1960   -3.6190    0.0000 C   0  0
    4.8910    3.9530    0.0000 C   0  0
   15.2030    1.9000    0.0000 C   0  0
   16.9430    2.3690    0.0000 C   0  0
   18.8510   -2.3510    0.0000 C   0  0
   17.9920   -3.4720    0.0000 C   0  0
   18.3770    0.8550    0.0000 C   0  0
   18.1490    1.6320    0.0000 C   0  0
    4.2250    5.2180    0.0000 C   0  0
   12.1940   -2.4490    0.0000 C   0  0
   12.2890    0.9480    0.0000 C   0  0
   14.5550   -4.3240    0.0000 C   0  0
   12.0920   -0.7650    0.0000 C   0  0
    5.8900    2.8740    0.0000 C   0  0  2  0  0  0
   17.6690    2.7620    0.0000 C   0  0
    4.1610    3.5690    0.0000 C   0  0
   19.1650   -3.1130    0.0000 C   0  0
   17.7370   -4.2410    0.0000 C   0  0
    3.4950    4.8330    0.0000 C   0  0
    3.4630    4.0090    0.0000 C   0  0
    6.6640    2.5890    0.0000 C   0  0
   11.6410    1.4590    0.0000 C   0  0
   15.3460   -4.0910    0.0000 C   0  0
    6.6320    1.7650    0.0000 C   0  0
   17.6920    3.5860    0.0000 C   0  0
   19.9830   -3.2230    0.0000 C   0  0
    5.8380    1.5410    0.0000 C   0  0  2  0  0  0
    2.7970    5.2730    0.0000 C   0  0
    2.7330    3.6240    0.0000 C   0  0
    5.5530    0.7660    0.0000 C   0  0
   10.2270    1.6630    0.0000 C   0  0
    9.4610    1.3570    0.0000 C   0  0
    9.3430    0.5400    0.0000 C   0  0
  1  9  1  0
  1 13  1  0
  1 14  1  0
  1 15  2  0
  2 73  1  0
  2 86  1  0
  3 69  2  0
  4 72  2  0
  5 77  2  0
  6 80  1  0
  7 81  2  0
  8 82  2  0
  9 83  1  0
 10 84  2  0
 11 85  2  0
 12 89  1  0
 13 91  1  0
 16 30  1  0
 16 33  2  0
 17 31  1  0
 17 35  1  0
 18 39  1  0
 18 42  2  0
 19 40  2  0
 19 41  1  0
 20 52  1  0
 20 54  2  0
 21 54  1  0
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 73 21  1  6
 22 38  3  0
 23 69  1  0
 24 72  1  0
 25 77  1  0
 26 81  1  0
 26 90  1  0
 27 82  1  0
 28 84  1  0
 29 85  1  0
 30 31  1  6
 30 32  1  0
 30 43  1  1
 31 34  1  0
 32 37  1  0
 32 51  1  6
 32 53  1  1
 33 37  1  0
 33 44  1  0
 34 36  1  0
 34 55  1  6
 35 36  1  0
 35 45  2  0
 36 56  1  1
 36 58  1  6
 37 57  1  1
 39 44  2  0
 39 46  1  0
 40 45  1  0
 40 48  1  0
 41 47  1  0
 41 50  2  0
 42 49  1  0
 42 50  1  0
 44 59  1  0
 45 62  1  0
 46 49  1  0
 46 60  1  6
 46 65  1  1
 47 48  1  0
 47 66  1  0
 47 67  1  0
 48 63  1  1
 49 64  1  1
 51 69  1  0
 52 61  2  0
 52 68  1  0
 55 72  1  0
 56 70  1  0
 57 71  1  0
 60 77  1  0
 61 75  1  0
 63 74  1  0
 64 76  1  0
 68 78  2  0
 70 81  1  0
 71 82  1  0
 73 80  1  0
 74 84  1  0
 75 79  2  0
 76 85  1  0
 78 79  1  0
 78 87  1  0
 79 88  1  0
 80 83  1  0
 83 86  1  0
 86 89  1  6
 90 91  1  0
 91 92  1  0
M  CHG  2  17  -1  38  -1
M  END
> <Source_Id>
12168

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyanocobalamin"

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)OC6C(O)[C@H]
(O[C@H]6CO)n7cnc8cc(C)c(C)cc78.[C-]#N

> <MMDid>
38972

> <Molecular_Formula>
C63H89N14O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1296.640935

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
   -1.6850  -10.1570    0.0000 O   0  0
   -3.1010   -9.9620    0.0000 O   0  0
    0.6690  -10.3670    0.0000 O   0  0
    2.0750  -10.1150    0.0000 O   0  0
   -0.7130   -6.5280    0.0000 N   0  5
    0.9990   -4.7860    0.0000 N   0  5
    0.9850   -6.5140    0.0000 N   0  0
   -0.7580   -4.7720    0.0000 N   0  0
   -1.3470   -7.7050    0.0000 C   0  0
   -0.5890   -7.2890    0.0000 C   0  0
   -1.5340   -6.3890    0.0000 C   0  0
   -1.9080   -7.1540    0.0000 C   0  0
    1.7610   -4.8970    0.0000 C   0  0
   -1.4600   -8.5220    0.0000 C   0  0
    0.8460   -3.9680    0.0000 C   0  0
    1.6390   -7.6790    0.0000 C   0  0
    0.8460   -7.3060    0.0000 C   0  0
    0.1460   -7.6920    0.0000 C   0  0
    2.1650   -4.1320    0.0000 C   0  0
    2.1910   -7.1180    0.0000 C   0  0
    1.8030   -6.3310    0.0000 C   0  0
    1.6040   -3.5800    0.0000 C   0  0
   -1.9210   -5.6900    0.0000 C   0  0
    2.1780   -5.6250    0.0000 C   0  0
    1.7850   -8.4910    0.0000 C   0  0
   -2.7210   -7.2930    0.0000 C   0  0
   -1.5470   -4.9250    0.0000 C   0  0
    0.1400   -3.5930    0.0000 C   0  0
   -0.5890   -3.9800    0.0000 C   0  0
   -2.2240   -8.8340    0.0000 C   0  0
   -1.3240   -3.6350    0.0000 C   0  0
   -1.9040   -4.2260    0.0000 C   0  0
    2.9800   -4.0050    0.0000 C   0  0
    3.0050   -7.2490    0.0000 C   0  0
    1.1540   -9.0230    0.0000 C   0  0
    1.7280   -2.7650    0.0000 C   0  0
   -1.4700   -2.8230    0.0000 C   0  0
   -2.3360   -9.6510    0.0000 C   0  0
   -2.7200   -4.1010    0.0000 C   0  0
    1.2990   -9.8350    0.0000 C   0  0
    2.4970   -2.4660    0.0000 C   0  0
   -3.0190   -3.3320    0.0000 C   0  0
  1 38  1  0
  2 38  2  0
  3 40  1  0
  4 40  2  0
  5 10  1  0
  5 11  1  0
  6 13  1  0
  6 15  1  0
  7 17  1  0
  7 21  2  0
  8 27  1  0
  8 29  2  0
  9 10  2  0
  9 12  1  0
  9 14  1  0
 10 18  1  0
 11 12  2  0
 11 23  1  0
 12 26  1  0
 13 19  1  0
 13 24  2  0
 14 30  1  0
 15 22  1  0
 15 28  2  0
 16 17  1  0
 16 20  2  0
 16 25  1  0
 17 18  2  0
 19 22  2  0
 19 33  1  0
 20 21  1  0
 20 34  1  0
 21 24  1  0
 22 36  1  0
 23 27  2  0
 25 35  1  0
 27 32  1  0
 28 29  1  0
 29 31  1  0
 30 38  1  0
 31 32  2  0
 31 37  1  0
 32 39  1  0
 35 40  1  0
 36 41  2  0
 39 42  2  0
M  CHG  2   5  -1   6  -1
M  END
> <Source_Id>
12311

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hemin"

> <Canonical_Smiles>
CC1=C(C=C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)C(=C5C)C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C

> <MMDid>
38973

> <Molecular_Formula>
C34H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
560.241258

$$$$

  SciTegic01210911002D

 81 87  0  0  1  0            999 V2000
    4.6940   -0.9820    0.0000 O   0  0
    2.7570   -1.8790    0.0000 O   0  0
    2.7570   -0.0840    0.0000 O   0  0
    1.4060   -5.1210    0.0000 O   0  0
    2.1740   -6.8010    0.0000 O   0  0
    3.5890   -6.6000    0.0000 O   0  0
   -4.2720   -7.9270    0.0000 O   0  0
    4.9020   -9.4550    0.0000 O   0  0
   -1.3300   -6.9210    0.0000 O   0  0
    4.7900  -10.8790    0.0000 O   0  0
   -2.4260   -6.0040    0.0000 O   0  0
    1.5170  -13.8060    0.0000 O   0  0
   -5.0470  -10.2630    0.0000 O   0  0
    0.3060  -14.5650    0.0000 O   0  0
   -5.6750   -8.9800    0.0000 O   0  0
    0.0600   -7.7650    0.0000 N   0  0
    1.1520   -8.8930    0.0000 N   0  5
   -1.5020   -8.9880    0.0000 N   0  0
   -0.1220  -10.4140    0.0000 N   0  0
    2.7370   -5.6400    0.0000 N   0  0
    4.4640    0.4700    0.0000 N   0  0
   -3.8940   -6.5490    0.0000 N   0  0
    4.4640    1.8050    0.0000 N   0  0
    5.9630    0.3130    0.0000 N   0  0
    6.6780    1.5500    0.0000 N   0  0
    5.9630    2.7880    0.0000 N   0  0
    0.8350   -7.4820    0.0000 C   0  0  1  0  0  0
    1.6120   -8.2080    0.0000 C   0  0
    0.8050   -6.6580    0.0000 C   0  0  2  0  0  0
    4.4640   -2.4340    0.0000 C   0  5
    2.4060   -8.4350    0.0000 C   0  0  1  0  0  0
   -0.4480   -7.1160    0.0000 C   0  0
    1.6600   -9.5420    0.0000 C   0  0
    2.4350   -9.2590    0.0000 C   0  0  2  0  0  0
    0.0120   -6.4310    0.0000 C   0  0  1  0  0  0
   -1.8640   -8.2470    0.0000 C   0  0
    0.5110  -10.9440    0.0000 C   0  0
   -0.8210  -10.8520    0.0000 C   0  0
   -2.0940   -9.5620    0.0000 C   0  0
    1.5860   -7.1400    0.0000 C   0  0
   -1.2230   -7.3990    0.0000 C   0  0
    1.2100  -10.5060    0.0000 C   0  0
   -2.6810   -8.3630    0.0000 C   0  0  2  0  0  0
   -0.6200  -11.6520    0.0000 C   0  0
    0.2030  -11.7090    0.0000 C   0  0  2  0  0  0
   -2.8230   -9.1760    0.0000 C   0  0  2  0  0  0
    4.2090   -1.6490    0.0000 C   0  0  2  0  0  0
    1.6210   -6.5330    0.0000 C   0  0
    1.1220   -5.8960    0.0000 C   0  0
   -1.7320  -10.3030    0.0000 C   0  0
    3.0550   -7.9260    0.0000 C   0  0
    3.2580   -9.3240    0.0000 C   0  0
   -0.2710   -5.6560    0.0000 C   0  0
    2.8060   -9.9960    0.0000 C   0  0
    3.4250   -1.3940    0.0000 C   0  0  2  0  0  0
   -2.8900   -7.5650    0.0000 C   0  0
   -1.7140   -6.7360    0.0000 C   0  0
    0.6410  -12.4080    0.0000 C   0  0
    1.8280  -11.0520    0.0000 C   0  0
   -3.5640   -9.5380    0.0000 C   0  0
   -3.4720   -8.1280    0.0000 C   0  0
   -1.3920  -11.9430    0.0000 C   0  0
   -0.7710  -12.4630    0.0000 C   0  0
    1.9210   -5.7650    0.0000 C   0  0
    3.6120  -10.0690    0.0000 C   0  0
   -1.0840   -5.5140    0.0000 C   0  0
    3.4250   -0.5690    0.0000 C   0  0  2  0  0  0
    2.9390   -7.1090    0.0000 C   0  0
    4.2090   -0.3140    0.0000 C   0  0  1  0  0  0
    0.2540  -13.1370    0.0000 C   0  0
   -4.2490   -9.0780    0.0000 C   0  0
   -3.6860   -7.3470    0.0000 C   0  0
    4.4350  -10.1340    0.0000 C   0  0
   -1.6130   -6.1460    0.0000 C   0  0
    0.6920  -13.8360    0.0000 C   0  0
   -4.9900   -9.4400    0.0000 C   0  0
    5.2490    0.7250    0.0000 C   0  0
    3.9790    1.1380    0.0000 C   0  0
    5.2490    1.5500    0.0000 C   0  0
    5.9630    1.9630    0.0000 C   0  0
    6.6780    0.7250    0.0000 C   0  0
  1 47  1  0
  1 69  1  0
 55  2  1  1
 67  3  1  1
  4 64  2  0
  5 68  1  0
  6 68  2  0
  7 72  2  0
  8 73  1  0
  9 74  1  0
 10 73  2  0
 11 74  2  0
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 69 21  1  6
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 23 79  1  0
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 25 80  1  0
 25 81  2  0
 26 80  1  0
 27 28  1  6
 27 29  1  0
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 28 31  1  0
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 29 48  1  6
 29 49  1  1
 47 30  1  6
 31 34  1  0
 31 51  1  6
 32 35  1  0
 32 41  1  0
 33 34  1  0
 33 42  2  0
 34 52  1  1
 34 54  1  6
 35 53  1  1
 36 41  2  0
 36 43  1  0
 37 42  1  0
 37 45  1  0
 38 44  1  0
 38 50  2  0
 39 46  1  0
 39 50  1  0
 41 57  1  0
 42 59  1  0
 43 46  1  0
 43 56  1  6
 43 61  1  1
 44 45  1  0
 44 62  1  0
 44 63  1  0
 45 58  1  1
 46 60  1  1
 47 55  1  0
 48 64  1  0
 51 68  1  0
 52 65  1  0
 53 66  1  0
 55 67  1  0
 56 72  1  0
 58 70  1  0
 60 71  1  0
 65 73  1  0
 66 74  1  0
 67 69  1  0
 70 75  1  0
 71 76  1  0
 77 79  1  0
 79 80  2  0
M  CHG  2  17  -1  30  -1
M  END
> <Source_Id>
12385

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adenosyl cobyrinic acid a,c diamide"

> <Canonical_Smiles>
C\C\1=C/2\[N-]C([C@H](CC(=O)O)[C@@]2(C)CCC(=O)O)[C@]3(C)N=C([C@@H](CCC(=O)O)[C@]3(C)CC(=O)N)\C(=C\4/N=C(\C=C\5/N=C1[C@@H](CCC(=O)O)C5(C)C)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)N)\C.[CH2-][C@H]6O[C@H]([C@H](O)
[C@@H]6O)n7cnc8c(N)ncnc78

> <MMDid>
38974

> <Molecular_Formula>
C55H73N11O15

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
11

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1127.527666

$$$$

  SciTegic01210911002D

 59 66  0  0  1  0            999 V2000
    0.4510    3.7880    0.0000 C   0  0
   -0.3720    3.8420    0.0000 C   0  0
   -0.6780    3.0760    0.0000 C   0  0
   -0.0440    2.5480    0.0000 N   0  0
    0.6540    2.9890    0.0000 C   0  0
    2.7170    0.6250    0.0000 C   0  0
    2.7710    1.4480    0.0000 C   0  0
    2.0040    1.7540    0.0000 C   0  0
    1.4770    1.1200    0.0000 N   0  0
    1.9170    0.4220    0.0000 C   0  0
    1.5920    2.4680    0.0000 C   0  0
   -0.4460   -1.6410    0.0000 C   0  0
    0.3770   -1.6940    0.0000 C   0  0
    0.6820   -0.9280    0.0000 C   0  0
    0.0480   -0.4010    0.0000 N   0  0
   -0.6500   -0.8410    0.0000 C   0  0
    1.3970   -0.5160    0.0000 C   0  0
   -2.7120    1.5220    0.0000 C   0  0
   -2.7660    0.6990    0.0000 C   0  0
   -2.0000    0.3940    0.0000 C   0  0
   -1.4720    1.0280    0.0000 N   0  0
   -1.9130    1.7260    0.0000 C   0  0
   -1.3920    2.6630    0.0000 C   0  0
   -1.5870   -0.3210    0.0000 C   0  0
    3.3510    0.0980    0.0000 C   0  0
    3.4680    1.8890    0.0000 C   0  0
    3.4360    2.7130    0.0000 C   0  0
    2.7050    3.0970    0.0000 C   0  0
    0.8170   -2.3920    0.0000 C   0  0
    1.6420   -2.3600    0.0000 C   0  0
   -0.9740   -2.2750    0.0000 C   0  0
   -3.4640    0.2590    0.0000 C   0  0
   -3.4310   -0.5660    0.0000 C   0  0
   -2.7010   -0.9500    0.0000 C   0  0
   -2.6680   -1.7740    0.0000 C   0  0
   -1.9380   -2.1580    0.0000 C   0  0
   -1.9060   -2.9820    0.0000 C   0  0
    2.0080    2.6570    0.0000 O   0  0
    2.6730    3.9220    0.0000 O   0  5
    0.9780    4.4230    0.0000 C   0  0
    1.7910    4.2830    0.0000 C   0  0
    2.3190    4.9180    0.0000 C   0  0
    2.0330    5.6920    0.0000 O   0  0
    3.1320    4.7780    0.0000 O   0  5
   -4.1940    0.6430    0.0000 O   0  0
   -1.2400   -1.7170    0.0000 C   0  0
   -1.1750   -3.3660    0.0000 C   0  0
   -1.1430   -4.1900    0.0000 C   0  0
   -0.4120   -4.5740    0.0000 C   0  0
   -0.3800   -5.3990    0.0000 C   0  0
    0.3500   -5.7830    0.0000 C   0  0
    0.3830   -6.6070    0.0000 C   0  0
    0.2850   -4.1340    0.0000 C   0  0
   -0.3150   -7.0470    0.0000 C   0  0
   -1.0450   -6.6640    0.0000 C   0  0
   -0.2820   -7.8720    0.0000 C   0  0
    0.0020    1.0740    0.0000 Fe  0  2
   -0.8130    4.5400    0.0000 C   0  0
   -3.3470    2.0500    0.0000 C   0  0
  1  2  2  0
  1  5  1  0
  1 40  1  0
  2  3  1  0
  2 58  1  0
  3  4  2  0
  3 23  1  0
  4  5  1  0
  4 57  1  0
  5 11  2  0
  6  7  1  0
  6 10  2  0
  6 25  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
  9 57  1  0
 10 17  1  0
 12 13  2  0
 12 16  1  0
 12 31  1  0
 13 14  1  0
 13 29  1  0
 14 15  1  0
 14 17  2  0
 15 16  2  0
 15 57  1  0
 16 24  1  0
 18 19  2  0
 18 22  1  0
 18 59  1  0
 19 20  1  0
 19 32  1  0
 20 21  1  0
 20 24  2  0
 21 22  1  0
 21 57  1  0
 22 23  2  0
 26 27  1  0
 27 28  1  0
 28 38  2  0
 28 39  1  0
 29 30  2  0
 32 33  1  0
 32 45  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 46  1  0
 37 47  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 53  1  0
 50 51  1  0
 51 52  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
M  CHG  3  39  -1  44  -1  57   2
M  END
> <Source_Id>
12398

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Heme O"

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)C1=C(C)C2=CC3=N4C(=Cc5c(CCC(=O)[O-])c(C)c6C=C7C(=C(C)C8=N7[Fe+2]4(N2C1=C8)n56)C=C)C(=C3C)CCC(=O)[O-])\C)\C)C

> <MMDid>
38975

> <Molecular_Formula>
C49H56FeN4O5

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.3646858

$$$$

  SciTegic01210911002D

 90 97  0  0  1  0            999 V2000
   13.7370   -1.4720    0.0000 P   0  0
    9.5180    3.3600    0.0000 O   0  0
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   10.0240   -2.1860    0.0000 O   0  0
    6.2430    3.3780    0.0000 O   0  0
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    4.7940   -3.9300    0.0000 O   0  0
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   12.9710   -1.7780    0.0000 O   0  0
   14.5030   -1.1660    0.0000 O   0  0
   14.0430   -2.2380    0.0000 O   0  0
   13.4300   -0.7060    0.0000 O   0  5
   15.8930   -2.7850    0.0000 O   0  0
   16.2300   -0.6770    0.0000 O   0  0
   13.6930   -2.5950    0.0000 O   0  0
    6.9320    1.9050    0.0000 N   0  0
    7.2150    0.3620    0.0000 N   0  5
    4.9540    1.7530    0.0000 N   0  0
    5.3110   -0.1980    0.0000 N   0  0
   10.3370    2.1890    0.0000 N   0  0
   10.5140    0.9180    0.0000 N   0  0
   10.9080   -1.0640    0.0000 N   0  0
    5.8400    4.7490    0.0000 N   0  0
    4.3150    5.1100    0.0000 N   0  0
    3.3650   -3.8890    0.0000 N   0  0
    2.2390    0.3700    0.0000 N   0  0
   17.2280   -2.1690    0.0000 N   0  0
   18.5130   -1.8060    0.0000 N   0  0
    7.7340    1.7110    0.0000 C   0  0
    8.1660    2.4140    0.0000 C   0  0
    7.9780    0.6760    0.0000 C   0  0
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    8.7280   -1.1660    0.0000 C   0  0
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    4.8630   -1.4560    0.0000 C   0  0
    3.7500    2.3300    0.0000 C   0  0
    4.2100   -0.9520    0.0000 C   0  0
    6.0260    3.7460    0.0000 C   0  0
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    4.1420    1.6050    0.0000 C   0  0
    4.4870   -0.1750    0.0000 C   0  0
    4.5880    3.7080    0.0000 C   0  0
    3.7910    3.5620    0.0000 C   0  0
    4.8400   -2.2800    0.0000 C   0  0
    2.9320    2.4400    0.0000 C   0  0
   10.1420   -1.3700    0.0000 C   0  0
    6.4370    4.1800    0.0000 C   0  0
    4.0330    0.7870    0.0000 C   0  0
    3.6340   -1.5430    0.0000 C   0  0
    3.4060   -0.7660    0.0000 C   0  0
    4.1140   -2.6720    0.0000 C   0  0
    2.4290    1.7860    0.0000 C   0  0
    4.0470    4.3300    0.0000 C   0  0
   11.5560   -1.5740    0.0000 C   0  0
    4.0910   -3.4970    0.0000 C   0  0
    2.7430    1.0230    0.0000 C   0  0
   12.3220   -1.2680    0.0000 C   0  0
   12.4400   -0.4510    0.0000 C   0  0
   15.1510   -1.6760    0.0000 C   0  0
   15.9450   -1.4510    0.0000 C   0  0
   15.1190   -2.5000    0.0000 C   0  0
   16.4040   -2.1370    0.0000 C   0  0
   14.4340   -2.9590    0.0000 C   0  0
   17.6870   -2.8550    0.0000 C   0  0
   17.7380   -1.5210    0.0000 C   0  0
   18.4810   -2.6300    0.0000 C   0  0
   17.4840   -3.6540    0.0000 C   0  0
   19.0720   -3.2060    0.0000 C   0  0
   18.0760   -4.2300    0.0000 C   0  0
   18.8700   -4.0050    0.0000 C   0  0
   17.8730   -5.0290    0.0000 C   0  0
   19.4610   -4.5800    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  1 11  2  0
  1 12  1  0
  2 47  2  0
  3 52  2  0
  4 64  2  0
  5 65  2  0
  6 71  2  0
  7 73  2  0
  8 74  2  0
  9 75  1  0
 10 77  1  0
 13 79  1  0
 13 80  1  0
 14 78  1  0
 15 81  1  0
 16 29  1  0
 16 35  2  0
 17 31  1  0
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 21 52  1  0
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 23 65  1  0
 24 71  1  0
 25 73  1  0
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 28 84  1  0
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 29 31  1  0
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 31 32  1  0
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 32 41  1  0
 33 35  1  0
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 35 44  1  0
 36 47  1  0
 37 45  2  0
 40 46  1  0
 41 52  1  0
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 44 56  1  0
 45 51  1  0
 45 57  1  0
 46 65  1  0
 48 64  1  0
 49 50  1  0
 49 54  1  0
 49 60  1  0
 49 61  1  0
 51 53  1  0
 53 55  1  0
 53 62  1  0
 54 58  1  0
 54 63  1  0
 55 59  1  0
 55 67  1  0
 55 68  1  0
 58 66  1  0
 59 66  2  0
 60 71  1  0
 62 69  1  0
 63 70  1  0
 69 73  1  0
 70 74  1  0
 72 75  1  0
 75 76  1  0
 77 78  1  0
 77 79  1  0
 78 80  1  0
 79 81  1  0
 82 84  2  0
 82 85  1  0
 84 86  1  0
 85 87  2  0
 86 88  2  0
 87 88  1  0
 87 89  1  0
 88 90  1  0
M  CHG  2  12  -1  17  -1
M  END
> <Source_Id>
12651

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cobalamin"

> <Canonical_Smiles>
CC(CNC(=O)CCC1(C)C(CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N)OP(=O)([O-])OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
38976

> <Molecular_Formula>
C62H88N13O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1269.630036

$$$$

  SciTegic01210911002D

 92 97  0  0  1  0            999 V2000
   13.8380   -1.7410    0.0000 P   0  0
   13.0720   -2.0470    0.0000 O   0  0
   14.6040   -1.4340    0.0000 O   0  0
   15.8030   -0.3120    0.0000 O   0  0
   14.5350   -3.2280    0.0000 O   0  0
   16.5050   -2.4060    0.0000 O   0  0
   14.1440   -2.5070    0.0000 O   0  0
   10.1260   -2.4550    0.0000 O   0  0
    9.6430    5.0020    0.0000 O   0  0
    4.2600   -3.4030    0.0000 O   0  0
    2.2840    3.7890    0.0000 O   0  0
   10.5610    2.3320    0.0000 O   0  0
    4.8430    4.9810    0.0000 O   0  0
   10.9000    0.0800    0.0000 O   0  0
   13.5320   -0.9750    0.0000 O   0  5
   11.0090   -1.3320    0.0000 N   0  0
   10.9250    4.3710    0.0000 N   0  0
    2.8740   -3.0520    0.0000 N   0  0
    2.7780    5.1300    0.0000 N   0  0
   10.8030    0.9240    0.0000 N   0  0
    6.2180    5.3690    0.0000 N   0  0
    9.7770    0.9640    0.0000 N   0  0
   16.2190   -3.8480    0.0000 N   0  0
    7.6190    1.8250    0.0000 N   0  0
    5.6550    2.1080    0.0000 N   0  0
    5.5790    0.1260    0.0000 N   0  0
    7.5580    0.2570    0.0000 N   0  5
   16.9610   -4.9580    0.0000 N   0  0
   12.4240   -1.5370    0.0000 C   0  0  1  0  0  0
   11.6580   -1.8430    0.0000 C   0  0
    8.8290   -1.4340    0.0000 C   0  0
   16.3310   -0.9460    0.0000 C   0  0
    8.9140    3.5220    0.0000 C   0  0
    4.6650   -1.8030    0.0000 C   0  0
    3.8320    3.2190    0.0000 C   0  0
    9.5950   -1.1280    0.0000 C   0  0
    9.7380    3.5760    0.0000 C   0  0
    3.8710   -2.0280    0.0000 C   0  0
    3.6920    4.0320    0.0000 C   0  0
    9.4620    1.4180    0.0000 C   0  0
    5.8680    3.9840    0.0000 C   0  0
    9.5730   -0.4510    0.0000 C   0  0
   12.5420   -0.7200    0.0000 C   0  0
    9.1250    1.1540    0.0000 C   0  0
    9.6200    2.5110    0.0000 C   0  0
    4.7640    4.0270    0.0000 C   0  0
    3.7640   -0.9610    0.0000 C   0  0
    3.6910    0.1410    0.0000 C   0  0
    7.7410   -1.6220    0.0000 C   0  0
    7.1370    3.8190    0.0000 C   0  0
    6.4650   -1.7240    0.0000 C   0  0
   13.6980   -5.3460    0.0000 C   0  0
   14.6150   -6.7170    0.0000 C   0  0
    8.3590    1.4600    0.0000 C   0  0  2  0  0  0
    8.9350    2.0520    0.0000 C   0  0  2  0  0  0
    5.2920    3.3930    0.0000 C   0  0  1  0  0  0
    4.3390   -0.3700    0.0000 C   0  0
    8.1810   -0.9240    0.0000 C   0  0  2  0  0  0
   15.9950   -3.0540    0.0000 C   0  0  2  0  0  0
   16.0460   -1.7200    0.0000 C   0  0  2  0  0  0
   15.2200   -2.7690    0.0000 C   0  0  1  0  0  0
   15.2520   -1.9450    0.0000 C   0  0  2  0  0  0
    8.3720    0.3970    0.0000 C   0  0  1  0  0  0
    8.7560   -0.3330    0.0000 C   0  0  2  0  0  0
    8.5500    2.7820    0.0000 C   0  0  1  0  0  0
    4.8670   -1.0040    0.0000 C   0  0  1  0  0  0
    4.6070    2.9340    0.0000 C   0  0  1  0  0  0
   10.2430   -1.6390    0.0000 C   0  0
   10.1020    4.3160    0.0000 C   0  0
    3.6680   -2.8280    0.0000 C   0  0
    2.9180    4.3170    0.0000 C   0  0
   10.2760    1.5580    0.0000 C   0  0
    5.6430    4.7780    0.0000 C   0  0
   10.0830    0.1980    0.0000 C   0  0
    7.7370    2.6410    0.0000 C   0  0
    5.6330   -0.6970    0.0000 C   0  0
    4.8310    2.1400    0.0000 C   0  0
    5.9400    2.8820    0.0000 C   0  0
    4.7790    0.3280    0.0000 C   0  0
    7.4410   -0.5600    0.0000 C   0  0
    6.9970    3.0060    0.0000 C   0  0
    6.4330   -0.9000    0.0000 C   0  0
    4.5460    1.3660    0.0000 C   0  0
   15.7090   -4.4960    0.0000 C   0  0
   16.1680   -5.1820    0.0000 C   0  0
   14.5210   -5.2910    0.0000 C   0  0
   14.9800   -5.9770    0.0000 C   0  0
   16.9930   -4.1330    0.0000 C   0  0
   14.8860   -4.5510    0.0000 C   0  0
   15.8030   -5.9220    0.0000 C   0  0
   -0.7140   -9.5200    0.0000 H   0  0
    0.7140   -9.5200    0.0000 H   0  0
  1  2  1  0
  1  3  1  0
  1  7  2  0
  1 15  1  0
  2 29  1  0
 62  3  1  6
  4 32  1  0
 61  5  1  6
  6 59  1  0
  6 60  1  0
  8 68  2  0
  9 69  2  0
 10 70  2  0
 11 71  2  0
 12 72  2  0
 13 73  2  0
 14 74  2  0
 16 30  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 59 23  1  6
 23 84  1  0
 23 88  1  0
 24 54  1  0
 24 75  2  0
 25 77  2  0
 25 78  1  0
 26 76  2  0
 26 79  1  0
 63 27  1  1
 27 80  1  0
 28 85  1  0
 28 88  2  0
 29 30  1  0
 29 43  1  1
 31 36  1  0
 58 31  1  1
 60 32  1  1
 33 37  1  0
 65 33  1  1
 34 38  1  0
 66 34  1  1
 35 39  1  0
 67 35  1  1
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 55 40  1  6
 40 72  1  0
 56 41  1  6
 41 73  1  0
 64 42  1  6
 42 74  1  0
 54 44  1  1
 55 45  1  1
 56 46  1  1
 47 57  1  0
 48 57  1  0
 58 49  1  6
 50 81  1  0
 51 82  1  0
 52 86  1  0
 53 87  1  0
 54 55  1  0
 54 63  1  0
 55 65  1  0
 56 67  1  0
 56 78  1  0
 57 66  1  0
 57 79  1  0
 58 64  1  0
 58 80  1  0
 59 61  1  0
 60 62  1  0
 61 62  1  0
 63 64  1  0
 65 75  1  0
 66 76  1  0
 67 77  1  0
 75 81  1  0
 76 82  1  0
 77 83  1  0
 78 81  2  0
 79 83  2  0
 80 82  2  0
 84 85  1  0
 84 89  2  0
 85 90  2  0
 86 87  2  0
 86 89  1  0
 87 90  1  0
M  CHG  2  15  -1  27  -1
M  END
> <Source_Id>
12723

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydroxycobalamin"

> <Canonical_Smiles>
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)([O-])O
[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
38977

> <Molecular_Formula>
C62H90N13O14P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1273.661336

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    3.7780    3.8460    0.0000 O   0  0
    7.5180    3.9110    0.0000 O   0  0
    5.1840    4.0980    0.0000 O   0  0
    8.9300    3.6940    0.0000 O   0  0
    4.8260   -1.4840    0.0000 N   0  0
    6.5240   -1.4690    0.0000 N   0  0
    4.7810    0.2720    0.0000 N   0  5
    6.5380    0.2590    0.0000 N   0  5
    4.7000    2.7540    0.0000 C   0  0
    8.0360    2.5790    0.0000 C   0  0
    4.0690    2.2220    0.0000 C   0  0
    7.2680    2.2800    0.0000 C   0  0
    7.3240   -3.4470    0.0000 C   0  0
    2.8180   -2.2480    0.0000 C   0  0
    2.8190    0.9440    0.0000 C   0  0
    8.5190    1.0400    0.0000 C   0  0
    4.5540    3.5660    0.0000 C   0  0
    8.1610    3.3950    0.0000 C   0  0
    4.0790   -3.4780    0.0000 C   0  0
    8.5440   -2.2040    0.0000 C   0  0
    4.7310   -3.9840    0.0000 C   0  0
    9.0650   -1.5640    0.0000 C   0  0
    7.1780   -2.6340    0.0000 C   0  0
    3.6310   -2.1090    0.0000 C   0  0
    4.1920   -2.6600    0.0000 C   0  0
    7.7300   -2.0730    0.0000 C   0  0
    6.3840   -2.2610    0.0000 C   0  0
    4.9500   -2.2440    0.0000 C   0  0
    4.0050   -1.3450    0.0000 C   0  0
    7.3420   -1.2860    0.0000 C   0  0
    3.9920    0.1190    0.0000 C   0  0
    7.3000    0.1480    0.0000 C   0  0
    4.9500    1.0650    0.0000 C   0  0
    6.3840    1.0770    0.0000 C   0  0
    4.2150    1.4100    0.0000 C   0  0
    7.1420    1.4640    0.0000 C   0  0
    3.6340    0.8190    0.0000 C   0  0
    7.7040    0.9130    0.0000 C   0  0
    5.6850   -2.6480    0.0000 C   0  0
    3.6180   -0.6450    0.0000 C   0  0
    7.7160   -0.5800    0.0000 C   0  0
    5.6780    1.4520    0.0000 C   0  0
  1 17  1  0
  2 18  1  0
  3 17  2  0
  4 18  2  0
  5 28  1  0
  5 29  2  0
  6 27  2  0
  6 30  1  0
  7 31  1  0
  7 33  1  0
  8 32  1  0
  8 34  1  0
  9 11  1  0
  9 17  1  0
 10 12  1  0
 10 18  1  0
 11 35  1  0
 12 36  1  0
 13 23  1  0
 14 24  1  0
 15 37  1  0
 16 38  1  0
 19 21  2  0
 19 25  1  0
 20 22  2  0
 20 26  1  0
 23 26  2  0
 23 27  1  0
 24 25  2  0
 24 29  1  0
 25 28  1  0
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 27 39  1  0
 28 39  2  0
 29 40  1  0
 30 41  2  0
 31 37  1  0
 31 40  2  0
 32 38  2  0
 32 41  1  0
 33 35  1  0
 33 42  2  0
 34 36  2  0
 34 42  1  0
 35 37  2  0
 36 38  1  0
M  CHG  2   7  -1   8  -1
M  END
> <Source_Id>
12868

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Heme"

> <Canonical_Smiles>
CC1=C(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
38978

> <Molecular_Formula>
C34H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
560.241258

$$$$

  SciTegic01210911002D

 59 63  0  0  1  0            999 V2000
    9.4440   -1.1360    0.0000 O   0  0
    7.2330    4.5610    0.0000 O   0  0
   12.2310    6.7590    0.0000 O   0  0
   13.6430    6.5420    0.0000 O   0  0
    8.4910    6.6940    0.0000 O   0  0
    9.8970    6.9460    0.0000 O   0  0
    9.5390    1.3640    0.0000 N   0  5
   11.2510    3.1070    0.0000 N   0  5
    9.4940    3.1210    0.0000 N   0  0
   11.2370    1.3790    0.0000 N   0  0
    8.9050    0.1880    0.0000 C   0  0
    9.6630    0.6040    0.0000 C   0  0
    8.3440    0.7390    0.0000 C   0  0
    8.7930   -0.6300    0.0000 C   0  0
    8.7180    1.5040    0.0000 C   0  0
   11.0980    3.9250    0.0000 C   0  0
   11.8560    4.3130    0.0000 C   0  0
   12.0140    2.9960    0.0000 C   0  0
   12.4170    3.7610    0.0000 C   0  0
    8.0280   -0.9400    0.0000 C   0  0
   10.3980    0.2010    0.0000 C   0  0
    8.3310    2.2030    0.0000 C   0  0
   11.9810    5.1280    0.0000 C   0  0
   10.3920    4.3000    0.0000 C   0  0
    9.6630    3.9130    0.0000 C   0  0
    8.7050    2.9680    0.0000 C   0  0
    7.5310    0.6000    0.0000 C   0  0
    8.9280    4.2580    0.0000 C   0  0
   11.0980    0.5880    0.0000 C   0  0
   12.4300    2.2680    0.0000 C   0  0
    7.9160   -1.7580    0.0000 C   0  0
   12.0550    1.5620    0.0000 C   0  0
    8.3480    3.6670    0.0000 C   0  0
   11.8920    0.2140    0.0000 C   0  0
   13.2320    3.8880    0.0000 C   0  0
   12.4430    0.7750    0.0000 C   0  0
    8.7830    5.0700    0.0000 C   0  0
   12.7500    5.4280    0.0000 C   0  0
    7.1520   -2.0690    0.0000 C   0  0
   12.0370   -0.5980    0.0000 C   0  0
    9.4130    5.6020    0.0000 C   0  0
    7.0390   -2.8860    0.0000 C   0  0
    7.5320    3.7920    0.0000 C   0  0
   13.2580    0.6440    0.0000 C   0  0
    6.2750   -3.1970    0.0000 C   0  0
   12.8750    6.2430    0.0000 C   0  0
    6.1620   -4.0140    0.0000 C   0  0
    7.6900   -3.3920    0.0000 C   0  0
    9.2670    6.4140    0.0000 C   0  0
   13.5510   -0.1270    0.0000 C   0  0
    5.3980   -4.3260    0.0000 C   0  0
    5.2850   -5.1430    0.0000 C   0  0
    4.5210   -5.4540    0.0000 C   0  0
    4.4090   -6.2710    0.0000 C   0  0
    5.9370   -5.6490    0.0000 C   0  0
    3.6440   -6.5820    0.0000 C   0  0
    3.5320   -7.3990    0.0000 C   0  0
    2.7680   -7.7100    0.0000 C   0  0
    4.1830   -7.9060    0.0000 C   0  0
  1 14  1  0
  2 43  2  0
  3 46  1  0
  4 46  2  0
  5 49  1  0
  6 49  2  0
  7 12  1  0
  7 15  1  0
  8 16  1  0
  8 18  1  0
  9 25  2  0
  9 26  1  0
 10 29  1  0
 10 32  2  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 12 21  1  0
 13 15  2  0
 13 27  1  0
 14 20  1  0
 15 22  1  0
 16 17  1  0
 16 24  2  0
 17 19  2  0
 17 23  1  0
 18 19  1  0
 18 30  2  0
 19 35  1  0
 20 31  1  0
 21 29  2  0
 22 26  2  0
 23 38  1  0
 24 25  1  0
 25 28  1  0
 26 33  1  0
 28 33  2  0
 28 37  1  0
 29 34  1  0
 30 32  1  0
 31 39  1  0
 32 36  1  0
 33 43  1  0
 34 36  2  0
 34 40  1  0
 36 44  1  0
 37 41  1  0
 38 46  1  0
 39 42  2  0
 41 49  1  0
 42 45  1  0
 42 48  1  0
 44 50  2  0
 45 47  1  0
 47 51  1  0
 51 52  2  0
 52 53  1  0
 52 55  1  0
 53 54  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
M  CHG  2   7  -1   8  -1
M  END
> <Source_Id>
13644

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Heme A"

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(=C5C=C)C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
38979

> <Molecular_Formula>
C49H56N4O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
796.418888

$$$$

  SciTegic01210911002D

 67 71  0  0  1  0            999 V2000
    9.6050    2.8940    0.0000 O   0  0
    9.5760    1.0460    0.0000 O   0  0
   10.8990   -2.5230    0.0000 O   0  0
    6.3610    2.4440    0.0000 O   0  0
    3.2720    2.8020    0.0000 O   0  0
    5.9710   -4.9960    0.0000 O   0  0
    4.0590   -0.3780    0.0000 O   0  0
   13.0420   -0.4600    0.0000 O   0  0
    7.2540    1.0850    0.0000 N   0  0
    7.7540   -0.4020    0.0000 N   0  5
    5.3170    0.6520    0.0000 N   0  0
    5.9500   -1.2280    0.0000 N   0  0
   10.5840    1.8520    0.0000 N   0  0
   10.9400    0.6190    0.0000 N   0  0
   11.6130   -1.2850    0.0000 N   0  0
    5.7660    3.7440    0.0000 N   0  0
    4.2060    3.8830    0.0000 N   0  0
    4.5510   -5.1600    0.0000 N   0  0
    2.8280   -1.1050    0.0000 N   0  0
    8.0750    1.0070    0.0000 C   0  0
    8.4020    1.7640    0.0000 C   0  0
    8.4640    0.0170    0.0000 C   0  0
    9.0830   -0.5280    0.0000 C   0  0
    7.7840    2.3100    0.0000 C   0  0
    8.7550   -1.2850    0.0000 C   0  0
    7.0740    1.8900    0.0000 C   0  0
    9.1920    1.5260    0.0000 C   0  0
    7.9340   -1.2080    0.0000 C   0  0
    8.9000    0.9930    0.0000 C   0  0
    9.0160    2.3160    0.0000 C   0  0
    7.8610    3.1310    0.0000 C   0  0
    9.8880   -0.3480    0.0000 C   0  0
    9.4700   -1.6980    0.0000 C   0  0
    8.7730   -2.1100    0.0000 C   0  0
    6.2520    1.9680    0.0000 C   0  0
    7.1130   -1.8840    0.0000 C   0  0
    7.1890    3.6090    0.0000 C   0  0
    9.7940    2.0900    0.0000 C   0  0
    4.5210    1.7240    0.0000 C   0  0
   10.1840   -1.2850    0.0000 C   0  0
    5.3090    1.4770    0.0000 C   0  0
    6.2940   -1.9790    0.0000 C   0  0
    5.6860   -2.5370    0.0000 C   0  0
   10.1350    0.4390    0.0000 C   0  0
    4.0440    1.0510    0.0000 C   0  0
    4.9680   -2.1320    0.0000 C   0  0
    6.0940    2.7770    0.0000 C   0  0
    7.4360   -2.6430    0.0000 C   0  0
    4.5350    0.3890    0.0000 C   0  0
    5.1310   -1.3230    0.0000 C   0  0
    4.6760    2.5340    0.0000 C   0  0
    3.9080    2.2760    0.0000 C   0  0
    5.7810   -3.3560    0.0000 C   0  0
    3.2190    1.0420    0.0000 C   0  0
    4.5440   -0.4360    0.0000 C   0  0
   10.8990   -1.6980    0.0000 C   0  0
    6.4390    3.2660    0.0000 C   0  0
    4.4830   -2.7990    0.0000 C   0  0
    4.1450   -2.0630    0.0000 C   0  0
    5.1190   -3.8480    0.0000 C   0  0
    2.8140    0.3240    0.0000 C   0  0
    4.0520    3.0730    0.0000 C   0  0
   12.3280   -1.6980    0.0000 C   0  0
    5.2140   -4.6680    0.0000 C   0  0
    3.2340   -0.3860    0.0000 C   0  0
   13.0420   -1.2850    0.0000 C   0  0
   13.7570   -1.6980    0.0000 C   0  0
  1 38  2  0
  2 44  2  0
  3 56  2  0
  4 57  2  0
  5 62  2  0
  6 64  2  0
  7 65  2  0
  8 66  1  0
  9 20  1  0
  9 26  2  0
 10 22  1  0
 10 28  1  0
 11 41  1  0
 11 49  2  0
 12 42  2  0
 12 50  1  0
 13 38  1  0
 14 44  1  0
 15 56  1  0
 15 63  1  0
 16 57  1  0
 17 62  1  0
 18 64  1  0
 19 65  1  0
 20 21  1  0
 20 22  1  0
 20 29  1  0
 21 24  1  0
 21 27  1  0
 21 30  1  0
 22 23  1  0
 23 25  1  0
 23 32  1  0
 24 26  1  0
 24 31  1  0
 25 28  1  0
 25 33  1  0
 25 34  1  0
 26 35  1  0
 27 38  1  0
 28 36  2  0
 31 37  1  0
 32 44  1  0
 33 40  1  0
 35 41  2  0
 35 47  1  0
 36 42  1  0
 36 48  1  0
 37 57  1  0
 39 41  1  0
 39 45  1  0
 39 51  1  0
 39 52  1  0
 40 56  1  0
 42 43  1  0
 43 46  1  0
 43 53  1  0
 45 49  1  0
 45 54  1  0
 46 50  1  0
 46 58  1  0
 46 59  1  0
 49 55  1  0
 50 55  2  0
 51 62  1  0
 53 60  1  0
 54 61  1  0
 60 64  1  0
 61 65  1  0
 63 66  1  0
 66 67  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
13645

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cobinamide"

> <Canonical_Smiles>
CC(O)CNC(=O)CCC1(C)C(CC(=O)N)C2[N-]/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N

> <MMDid>
38980

> <Molecular_Formula>
C48H72N11O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
930.555985

$$$$

  SciTegic01210911002D

 38 42  0  0  1  0            999 V2000
   11.9840    0.1920    0.0000 O   0  0
    8.4720    1.1900    0.0000 O   0  0
    6.0350    0.7540    0.0000 O   0  0
   10.3700    1.2300    0.0000 O   0  0
   12.5380    0.9730    0.0000 O   0  0
    4.6910    1.2400    0.0000 O   0  0
    5.4750   -0.7970    0.0000 O   0  0
    3.8510   -1.0880    0.0000 O   0  0
    2.7870    0.1740    0.0000 O   0  0
    2.5350    1.5800    0.0000 O   0  0
    3.6280    2.5010    0.0000 O   0  0
   10.0670   -0.7020    0.0000 C   0  0
   10.3480    0.0740    0.0000 C   0  0
    9.2550   -0.8470    0.0000 C   0  0
    8.7230   -0.2170    0.0000 C   0  0
    7.9110   -0.3620    0.0000 C   0  0
   11.1720    0.0470    0.0000 C   0  0
    7.6310   -1.1380    0.0000 C   0  0
   10.7180   -1.2080    0.0000 C   0  0
    8.9750   -1.6230    0.0000 C   0  0
    9.8160    0.7050    0.0000 C   0  0
   11.4010   -0.7450    0.0000 C   0  0
    8.1630   -1.7680    0.0000 C   0  0
    9.0040    0.5590    0.0000 C   0  0
    7.3790    0.2690    0.0000 C   0  0
    6.8190   -1.2830    0.0000 C   0  0
   10.7070    0.8160    0.0000 C   0  0
    8.1910    0.4140    0.0000 C   0  0
   11.1120    0.8700    0.0000 C   0  0
    6.5670    0.1240    0.0000 C   0  0
    6.2870   -0.6520    0.0000 C   0  0
   11.7950    1.3330    0.0000 C   0  0
    5.2230    0.6090    0.0000 C   0  0
    4.9430   -0.1670    0.0000 C   0  0
    4.1310   -0.3120    0.0000 C   0  0
    3.8790    1.0950    0.0000 C   0  0
    3.5990    0.3190    0.0000 C   0  0
    3.3480    1.7250    0.0000 C   0  0
  1 17  1  0
  2 24  2  0
  3 30  1  0
  3 33  1  0
  4 29  1  0
  5 32  1  0
  6 33  1  0
  6 36  1  0
  7 34  1  0
  8 35  1  0
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 17 29  1  0
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 29 32  1  0
 30 31  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 36 37  1  0
 36 38  1  0
M  END
> <Source_Id>
16932

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cortolone-3-glucuronide"

> <Canonical_Smiles>
CC12CC(CCC1CCC3C4CCC(O)(C(O)CO)C4(C)CC(=O)C23)OC5OC(C(O)C(O)C5O)C(=O)O

> <MMDid>
38981

> <Molecular_Formula>
C27H42O11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.272715

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    6.2760    5.8009    0.0000 C   0  0  1  0  0  0
    6.2760    6.6300    0.0000 C   0  0
    5.4874    6.8863    0.0000 C   0  0
    5.0000    6.2155    0.0000 C   0  0
    5.4874    5.5446    0.0000 C   0  0
    6.9468    7.1174    0.0000 C   0  0
    7.6649    6.7028    0.0000 C   0  0
    6.9468    5.3135    0.0000 C   0  0
    7.6649    5.7281    0.0000 C   0  0
    5.2311    7.6749    0.0000 O   0  0
    8.4940    5.7281    0.0000 C   0  0
    9.2120    5.3135    0.0000 C   0  0
    9.9301    5.7281    0.0000 C   0  0
   10.6481    5.3135    0.0000 C   0  0
   11.3661    5.7281    0.0000 C   0  0
   12.0842    5.3135    0.0000 C   0  0
    6.0614    5.0000    0.0000 O   0  0
    8.3829    7.1174    0.0000 C   0  0
    9.1010    6.7028    0.0000 C   0  0  1  0  0  0
    9.8190    7.1174    0.0000 C   0  0
   10.5370    6.7028    0.0000 C   0  0
   11.2551    7.1174    0.0000 C   0  0
   11.9731    6.7028    0.0000 O   0  5
   11.2551    7.9465    0.0000 O   0  0
    9.1010    5.9773    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  1 17  1  1
 18  7  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  1
M  CHG  1  23  -1
M  END
> <Source>
Internal

> <Source_Id>
22275

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMFA03120019"

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(O)C=CC(=O)/C/1=C/C=C/[C@H](O)CCC(=O)[O-]

> <MMDid>
38982

> <Molecular_Formula>
C20H27O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
347.185301

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    6.2696    5.7969    0.0000 C   0  0  1  0  0  0
    6.2696    6.6219    0.0000 C   0  0
    5.4850    6.8769    0.0000 C   0  0
    5.0000    6.2094    0.0000 C   0  0
    5.4850    5.5419    0.0000 C   0  0
    6.9371    7.1069    0.0000 C   0  0
    6.9371    5.3119    0.0000 C   0  0
    7.6516    5.7244    0.0000 C   0  0
    5.2300    7.6615    0.0000 O   0  0
    8.4766    5.7244    0.0000 C   0  0
    9.1910    5.3120    0.0000 C   0  0
    9.9055    5.7244    0.0000 C   0  0
   10.6199    5.3120    0.0000 C   0  0
   11.3343    5.7244    0.0000 C   0  0
   12.0488    5.3120    0.0000 C   0  0
    6.0561    5.0000    0.0000 O   0  0
    6.9371    7.9318    0.0000 C   0  0
    7.6515    8.3443    0.0000 C   0  0
    7.6515    9.1693    0.0000 C   0  0  1  0  0  0
    8.3660    9.5818    0.0000 C   0  0
    9.0804    9.1693    0.0000 C   0  0
    9.7949    9.5818    0.0000 C   0  0
    9.7949   10.4068    0.0000 O   0  0
   10.5093    9.1693    0.0000 O   0  5
    6.9371    9.5818    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
  6 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  6
M  CHG  1  24  -1
M  END
> <Source>
Internal

> <Source_Id>
22276

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMFA03120020"

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(O)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC(=O)[O-]

> <MMDid>
38983

> <Molecular_Formula>
C20H27O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
347.185301

$$$$

  SciTegic01210911002D

 43 42  0  0  0  0            999 V2000
   20.3149    7.5790    0.0000 C   0  0
   15.0969    6.9704    0.0000 C   0  0  1  0  0  0
   14.3796    7.3833    0.0000 C   0  0
   13.6623    6.9704    0.0000 O   0  0
   12.9453    7.3833    0.0000 C   0  0
   12.9453    8.2121    0.0000 O   0  0
   14.6823    6.2532    0.0000 O   0  0
   12.2282    6.9704    0.0000 C   0  0
   15.8142    7.3846    0.0000 C   0  0
   16.5315    6.9704    0.0000 O   0  0
   18.3071    6.9532    0.0000 O   0  0
   19.0244    6.5389    0.0000 C   0  0
   19.7418    6.9532    0.0000 C   0  0  2  0  0  0
   20.4590    6.5389    0.0000 N   0  0
   17.5521    7.2606    0.0000 P   0  0
   17.1866    6.6272    0.0000 O   0  5
   17.5521    8.0156    0.0000 O   0  0
   13.9310    5.8294    0.0000 C   0  0
   13.9310    5.0000    0.0000 O   0  0
   13.2139    6.2437    0.0000 C   0  0
   20.3149    8.3136    0.0000 O   0  0
   20.9402    7.2180    0.0000 O   0  0
   12.4913    5.8294    0.0000 C   0  0
   11.7685    6.2437    0.0000 C   0  0
   11.0456    5.8294    0.0000 C   0  0
   10.3228    6.2437    0.0000 C   0  0
    9.6001    5.8294    0.0000 C   0  0
    8.8772    6.2437    0.0000 C   0  0
    8.1544    5.8294    0.0000 C   0  0
    7.4315    6.2437    0.0000 C   0  0
    6.7087    5.8294    0.0000 C   0  0
    5.9859    6.2437    0.0000 C   0  0
    5.2630    5.8294    0.0000 C   0  0
   11.5054    7.3846    0.0000 C   0  0
   10.7826    6.9704    0.0000 C   0  0
   10.0598    7.3846    0.0000 C   0  0
    9.3369    6.9704    0.0000 C   0  0
    8.6141    7.3846    0.0000 C   0  0
    7.8913    6.9704    0.0000 C   0  0
    7.1685    7.3846    0.0000 C   0  0
    6.4457    6.9704    0.0000 C   0  0
    5.7228    7.3846    0.0000 C   0  0
    5.0000    6.9704    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  2  7  1  6
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 10  9  1  0
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 18  7  1  0
 15 10  1  0
 13  1  1  1
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 31 32  1  0
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  8 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  1  16  -1
M  END
> <Source>
Internal

> <Source_Id>
26783

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP03010001"

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OC[C@H](N)C(=O)O

> <MMDid>
38984

> <Molecular_Formula>
C31H59NO10P

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
636.387112

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
   18.3925    6.9590    0.0000 C   0  0  1  0  0  0
   17.6794    7.3694    0.0000 C   0  0
   16.9664    6.9590    0.0000 O   0  0
   16.2533    7.3694    0.0000 C   0  0
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   15.5403    6.9590    0.0000 C   0  0
   14.8271    7.3694    0.0000 C   0  0
   14.1141    6.9590    0.0000 C   0  0
   13.4011    7.3694    0.0000 C   0  0
   12.6879    6.9590    0.0000 C   0  0
   11.9749    7.3694    0.0000 C   0  0
   11.2619    6.9590    0.0000 C   0  0
   10.5487    7.3694    0.0000 C   0  0
    9.8357    6.9590    0.0000 C   0  0
    9.1228    7.3694    0.0000 C   0  0
    8.4097    6.9590    0.0000 C   0  0
    7.6965    7.3707    0.0000 C   0  0
    6.9833    6.9590    0.0000 C   0  0
    6.2703    7.3707    0.0000 C   0  0
    5.5570    6.9590    0.0000 C   0  0
   19.1058    7.3707    0.0000 C   0  0
   19.8189    6.9590    0.0000 O   0  0
   21.7644    6.9757    0.0000 O   0  0
   22.4775    6.5639    0.0000 C   0  0
   23.1908    6.9757    0.0000 C   0  0  2  0  0  0
   23.9038    6.5639    0.0000 N   0  0
   21.0137    7.2814    0.0000 P   0  0
   20.6505    6.6516    0.0000 O   0  5
   21.0137    8.0322    0.0000 O   0  0
   17.2334    5.8245    0.0000 C   0  0
   17.2334    5.0000    0.0000 O   0  0
   16.5205    6.2364    0.0000 C   0  0
   15.8073    5.8245    0.0000 C   0  0
   15.0943    6.2364    0.0000 C   0  0
   14.3811    5.8245    0.0000 C   0  0
   13.6681    6.2364    0.0000 C   0  0
   12.9550    5.8245    0.0000 C   0  0
   12.2420    6.2364    0.0000 C   0  0
   11.5289    5.8245    0.0000 C   0  0
   10.7054    5.8245    0.0000 C   0  0
    9.9922    6.2362    0.0000 C   0  0
    9.2791    5.8245    0.0000 C   0  0
    8.5658    6.2362    0.0000 C   0  0
    7.8527    5.8245    0.0000 C   0  0
    7.1394    6.2362    0.0000 C   0  0
    6.4264    5.8245    0.0000 C   0  0
    5.7132    6.2362    0.0000 C   0  0
    5.0000    5.8245    0.0000 C   0  0
   23.5759    7.5963    0.0000 C   0  0
   23.1642    8.3093    0.0000 O   0  0
   24.3995    7.5963    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1  6  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  1
 28 24  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 31  6  1  0
 23 28  1  0
 26 50  1  0
 50 51  2  0
 50 52  1  0
M  CHG  1  29  -1
M  END
> <Source>
Internal

> <Source_Id>
26784

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP03010002"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
38985

> <Molecular_Formula>
C40H75NO10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
760.512312

$$$$

  SciTegic01210911002D

 55 54  0  0  0  0            999 V2000
   18.8329    6.8799    0.0000 C   0  0  1  0  0  0
   18.1904    7.2497    0.0000 C   0  0
   17.5480    6.8799    0.0000 O   0  0
   18.4616    6.2374    0.0000 O   0  0
   19.4754    7.2508    0.0000 C   0  0
   20.2925    6.8790    0.0000 O   0  0
   21.8393    6.8571    0.0000 O   0  0
   21.1631    7.1325    0.0000 P   0  0
   20.8358    6.5652    0.0000 O   0  5
   21.1631    7.8090    0.0000 O   0  0
   16.9449    7.2349    0.0000 C   0  0
   16.9449    7.9778    0.0000 O   0  0
   16.3025    6.8638    0.0000 C   0  0
   15.6602    7.2349    0.0000 C   0  0
   15.0176    6.8638    0.0000 C   0  0
   14.3753    7.2349    0.0000 C   0  0
   13.7328    6.8638    0.0000 C   0  0
   13.0903    7.2349    0.0000 C   0  0
   12.4480    6.8638    0.0000 C   0  0
   11.8055    7.2349    0.0000 C   0  0
   11.1630    6.8640    0.0000 C   0  0
   10.5205    7.2349    0.0000 C   0  0
    9.8780    6.8640    0.0000 C   0  0
    9.2354    7.2349    0.0000 C   0  0
    8.5930    6.8640    0.0000 C   0  0
    7.9504    7.2349    0.0000 C   0  0
    7.3079    6.8640    0.0000 C   0  0
    6.6653    7.2349    0.0000 C   0  0
   17.7492    5.8430    0.0000 C   0  0
   17.7492    5.1004    0.0000 O   0  0
   17.1069    6.2128    0.0000 C   0  0
   16.4644    5.8430    0.0000 C   0  0
   15.8219    6.2140    0.0000 C   0  0
   15.1793    5.8430    0.0000 C   0  0
   14.4374    5.8430    0.0000 C   0  0
   13.7949    6.2140    0.0000 C   0  0
   13.1524    5.8430    0.0000 C   0  0
   12.4105    5.8430    0.0000 C   0  0
   11.7679    6.2140    0.0000 C   0  0
   11.1255    5.8430    0.0000 C   0  0
   10.3835    5.8430    0.0000 C   0  0
    9.7410    6.2140    0.0000 C   0  0
    8.9546    5.7475    0.0000 C   0  0
    8.2126    5.7475    0.0000 C   0  0
    7.5701    6.1185    0.0000 C   0  0
    6.9276    5.7475    0.0000 C   0  0
    6.2851    6.1185    0.0000 C   0  0
    5.6425    5.7475    0.0000 C   0  0
    5.0000    6.1185    0.0000 C   0  0
   22.8010    6.2281    0.0000 C   0  0
   23.7386    6.7694    0.0000 C   0  0  2  0  0  0
   24.5068    6.3259    0.0000 N   0  0
   24.0999    7.3952    0.0000 C   0  0
   25.0000    7.3952    0.0000 O   0  0
   23.6189    7.8762    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  9  1  0
  8  6  1  0
  8 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
 44 45  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 48 49  1  0
 42 43  1  0
  3 11  1  0
  4 29  1  0
  5  6  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 53 55  2  0
  7 50  1  0
M  CHG  1   9  -1
M  END
> <Source>
Internal

> <Source_Id>
26785

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP03010003"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
38986

> <Molecular_Formula>
C43H75NO10P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
796.512312

$$$$

  SciTegic01210911002D

 61 60  0  0  0  0            999 V2000
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   19.3090    6.8736    0.0000 C   0  0
   18.7564    6.5555    0.0000 O   0  0
   19.5422    6.0029    0.0000 O   0  0
   20.4141    6.8746    0.0000 C   0  0
   21.0419    6.4922    0.0000 O   0  0
   22.3723    6.4734    0.0000 O   0  0
   21.7906    6.7103    0.0000 P   0  0
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   18.8044    5.6387    0.0000 C   0  0
   18.8044    5.0000    0.0000 O   0  0
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   18.2627    6.8609    0.0000 C   0  0
   18.2627    7.4998    0.0000 O   0  0
   21.3765    5.9931    0.0000 O   0  5
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   14.8630    5.9628    0.0000 C   0  0
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    9.6420    6.4780    0.0000 C   0  0
    8.9788    6.8609    0.0000 C   0  0
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    6.9894    6.4780    0.0000 C   0  0
    6.3262    6.8609    0.0000 C   0  0
    5.6632    6.4780    0.0000 C   0  0
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   23.9151    6.3757    0.0000 C   0  0  2  0  0  0
   24.5758    5.9942    0.0000 N   0  0
   24.2259    6.9139    0.0000 C   0  0
   25.0000    6.9139    0.0000 O   0  0
   23.8122    7.3276    0.0000 O   0  0
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  2  3  1  0
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  8  7  1  0
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 54 55  1  0
 56 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  0
 59 61  2  0
  7 56  1  0
M  CHG  1  18  -1
M  END
> <Source>
Internal

> <Source_Id>
26786

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP03010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
38987

> <Molecular_Formula>
C49H83NO10P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
876.574912

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
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   19.2365    7.0480    0.0000 C   0  0  2  0  0  0
   18.5292    7.4551    0.0000 C   0  0
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   18.0866    5.9225    0.0000 C   0  0
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   17.3792    6.3311    0.0000 C   0  0
   24.3833    8.3727    0.0000 O   0  0
   25.0000    7.2921    0.0000 O   0  0
   16.6665    5.9225    0.0000 C   0  0
   15.9536    6.3311    0.0000 C   0  0
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   15.6942    7.4564    0.0000 C   0  0
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 15 10  1  0
 13  1  1  0
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 31 32  1  0
 32 33  1  0
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  8 39  1  0
 39 40  1  0
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 41 42  1  0
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 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  16  -1
M  END
> <Source>
Internal

> <Source_Id>
26787

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP03010005"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
38988

> <Molecular_Formula>
C42H79NO10P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
788.543612

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
   23.9579    7.5829    0.0000 C   0  0
   18.7319    6.9734    0.0000 C   0  0  1  0  0  0
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   20.1687    6.9734    0.0000 O   0  0
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  2  3  1  0
  3  4  1  0
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 10  9  1  0
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 18  7  1  0
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 13  1  1  1
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 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  CHG  1  16  -1
M  END
> <Source>
Internal

> <Source_Id>
26788

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP03010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
38989

> <Molecular_Formula>
C37H69NO10P

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
718.465362

$$$$

  SciTegic01210911002D

 42 41  0  0  0  0            999 V2000
   15.0409    6.9593    0.0000 C   0  0  1  0  0  0
   14.3276    7.3698    0.0000 C   0  0
   13.6144    6.9593    0.0000 O   0  0
   12.9013    7.3698    0.0000 C   0  0
   12.9013    8.1941    0.0000 O   0  0
   14.6285    6.2461    0.0000 O   0  0
   12.1882    6.9593    0.0000 C   0  0
   15.7542    7.3711    0.0000 C   0  0
   16.4674    6.9593    0.0000 O   0  0
   18.2330    6.9421    0.0000 O   0  0
   18.9462    6.5303    0.0000 C   0  0
   19.6595    6.9421    0.0000 C   0  0
   20.3729    6.5303    0.0000 C   0  0
   17.4823    7.2478    0.0000 P   0  0
   17.1190    6.6180    0.0000 O   0  5
   17.4823    7.9988    0.0000 O   0  0
   13.8816    5.8247    0.0000 C   0  0
   13.8816    5.0000    0.0000 O   0  0
   13.1684    6.2367    0.0000 C   0  0
   21.0862    6.9419    0.0000 O   0  0
   12.4494    5.7743    0.0000 C   0  0
   11.7306    6.1863    0.0000 C   0  0
   11.0118    5.7743    0.0000 C   0  0
   10.2930    6.1863    0.0000 C   0  0
    9.5743    5.7743    0.0000 C   0  0
    8.8555    6.1863    0.0000 C   0  0
    8.1367    5.7743    0.0000 C   0  0
    7.4179    6.1863    0.0000 C   0  0
    6.6991    5.7743    0.0000 C   0  0
    5.9804    6.1863    0.0000 C   0  0
    5.2617    5.7743    0.0000 C   0  0
   11.4691    7.3207    0.0000 C   0  0
   10.7503    6.9089    0.0000 C   0  0
   10.0316    7.3207    0.0000 C   0  0
    9.3127    6.9089    0.0000 C   0  0
    8.5940    7.3207    0.0000 C   0  0
    7.8752    6.9089    0.0000 C   0  0
    7.1564    7.3207    0.0000 C   0  0
    6.4376    6.9089    0.0000 C   0  0
    5.7188    7.3207    0.0000 C   0  0
    5.0000    6.9089    0.0000 C   0  0
   19.6595    7.6376    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 13 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 12 42  1  0
M  CHG  1  15  -1
M  END
> <Source>
Internal

> <Source_Id>
26830

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP04010001"

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC(O)CO

> <MMDid>
38990

> <Molecular_Formula>
C31H60O10P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
623.391863

$$$$

  SciTegic01210911002D

 51 50  0  0  0  0            999 V2000
   18.3828    6.9576    0.0000 C   0  0  1  0  0  0
   17.6703    7.3676    0.0000 C   0  0
   16.9575    6.9576    0.0000 O   0  0
   16.2450    7.3676    0.0000 C   0  0
   16.2450    8.1913    0.0000 O   0  0
   17.9709    6.2449    0.0000 O   0  0
   15.5327    6.9576    0.0000 C   0  0
   14.8200    7.3676    0.0000 C   0  0
   14.1074    6.9576    0.0000 C   0  0
   13.3950    7.3676    0.0000 C   0  0
   12.6824    6.9576    0.0000 C   0  0
   11.9699    7.3676    0.0000 C   0  0
   11.2573    6.9576    0.0000 C   0  0
   10.5447    7.3676    0.0000 C   0  0
    9.8322    6.9576    0.0000 C   0  0
    9.1196    7.3676    0.0000 C   0  0
    8.4072    6.9576    0.0000 C   0  0
    7.6946    7.3689    0.0000 C   0  0
    6.9818    6.9576    0.0000 C   0  0
    6.2693    7.3689    0.0000 C   0  0
    5.5566    6.9576    0.0000 C   0  0
   19.0955    7.3689    0.0000 C   0  0
   19.8081    6.9576    0.0000 O   0  0
   21.8734    6.9513    0.0000 O   0  0
   22.5860    6.5399    0.0000 C   0  0
   23.2988    6.9513    0.0000 C   0  0
   24.0113    6.5399    0.0000 C   0  0
   21.1233    7.2568    0.0000 P   0  0
   20.7603    6.6276    0.0000 O   0  5
   21.1233    8.0071    0.0000 O   0  0
   17.2246    5.8237    0.0000 C   0  0
   17.2246    5.0000    0.0000 O   0  0
   16.5121    6.2354    0.0000 C   0  0
   15.7995    5.8237    0.0000 C   0  0
   15.0869    6.2354    0.0000 C   0  0
   14.3744    5.8237    0.0000 C   0  0
   13.6617    6.2354    0.0000 C   0  0
   12.9491    5.8237    0.0000 C   0  0
   12.2366    6.2354    0.0000 C   0  0
   11.5242    5.8237    0.0000 C   0  0
   10.7012    5.8237    0.0000 C   0  0
    9.9886    6.2352    0.0000 C   0  0
    9.2759    5.8237    0.0000 C   0  0
    8.5633    6.2352    0.0000 C   0  0
    7.8506    5.8237    0.0000 C   0  0
    7.1379    6.2352    0.0000 C   0  0
    6.4253    5.8237    0.0000 C   0  0
    5.7125    6.2352    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   24.7037    6.9422    0.0000 O   0  0
   23.2988    7.5354    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 24  1  0
 28 29  1  0
 28 30  2  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 31  6  1  0
 27 50  1  0
 23 28  1  0
  1  6  1  6
 26 51  1  0
M  CHG  1  29  -1
M  END
> <Source>
Internal

> <Source_Id>
26831

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP04010002"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
38991

> <Molecular_Formula>
C40H76O10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
747.517063

$$$$

  SciTegic01210911002D

 60 59  0  0  0  0            999 V2000
   19.7339    7.0334    0.0000 C   0  0  1  0  0  0
   19.1861    7.3487    0.0000 C   0  0
   18.6383    7.0334    0.0000 O   0  0
   19.4173    6.4856    0.0000 O   0  0
   20.2818    7.3497    0.0000 C   0  0
   20.9041    6.9705    0.0000 O   0  0
   22.2231    6.9520    0.0000 O   0  0
   21.6464    7.1867    0.0000 P   0  0
   21.6464    7.7635    0.0000 O   0  0
   18.6859    6.1244    0.0000 C   0  0
   18.6859    5.4912    0.0000 O   0  0
   18.1382    6.4397    0.0000 C   0  0
   17.5903    6.1244    0.0000 C   0  0
   17.0424    6.4407    0.0000 C   0  0
   16.4098    6.4407    0.0000 C   0  0
   18.1489    7.3361    0.0000 C   0  0
   18.1489    7.9694    0.0000 O   0  0
   21.2359    6.4758    0.0000 O   0  5
   15.9147    6.1548    0.0000 C   0  0
   15.4109    6.4457    0.0000 C   0  0
   14.7783    6.4457    0.0000 C   0  0
   14.2304    6.1294    0.0000 C   0  0
   13.6826    6.4457    0.0000 C   0  0
   13.0500    6.4457    0.0000 C   0  0
   12.5021    6.1294    0.0000 C   0  0
   11.9542    6.4457    0.0000 C   0  0
   11.3216    6.4457    0.0000 C   0  0
   10.7737    6.1294    0.0000 C   0  0
   10.2259    6.4457    0.0000 C   0  0
    9.5933    6.4457    0.0000 C   0  0
    9.0454    6.1294    0.0000 C   0  0
    8.4975    6.4457    0.0000 C   0  0
    7.8649    6.4457    0.0000 C   0  0
    7.3170    6.1294    0.0000 C   0  0
    6.7691    6.4457    0.0000 C   0  0
   17.4914    6.9566    0.0000 C   0  0
   16.8340    7.3361    0.0000 C   0  0
   16.1766    6.9566    0.0000 C   0  0
   15.5191    7.3361    0.0000 C   0  0
   14.8616    6.9566    0.0000 C   0  0
   14.2042    7.3361    0.0000 C   0  0
   13.5468    6.9566    0.0000 C   0  0
   12.8893    7.3361    0.0000 C   0  0
   12.2319    6.9566    0.0000 C   0  0
   11.5745    7.3361    0.0000 C   0  0
   10.9170    6.9566    0.0000 C   0  0
   10.2595    7.3361    0.0000 C   0  0
    9.6021    6.9566    0.0000 C   0  0
    8.9447    7.3361    0.0000 C   0  0
    8.2872    6.9566    0.0000 C   0  0
    7.6298    7.3361    0.0000 C   0  0
    6.9724    6.9566    0.0000 C   0  0
    6.3149    7.3361    0.0000 C   0  0
    5.6575    6.9566    0.0000 C   0  0
    5.0000    7.3361    0.0000 C   0  0
   23.0276    6.5042    0.0000 C   0  0
   23.6851    6.8838    0.0000 C   0  0
   24.3425    6.5042    0.0000 C   0  0
   25.0000    6.8838    0.0000 O   0  0
   23.6851    7.4697    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  5  6  1  0
  8 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 36 16  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 57 60  1  0
  7 56  1  0
M  CHG  1  18  -1
M  END
> <Source>
Internal

> <Source_Id>
26832

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP04010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
38992

> <Molecular_Formula>
C49H84O10P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
863.579663

$$$$

  SciTegic01210911002D

 45 44  0  0  0  0            999 V2000
   16.4755    6.9589    0.0000 C   0  0  1  0  0  0
   15.7625    7.3693    0.0000 C   0  0
   15.0494    6.9589    0.0000 O   0  0
   14.3366    7.3693    0.0000 C   0  0
   14.3366    8.1935    0.0000 O   0  0
   16.0633    6.2459    0.0000 O   0  0
   13.6236    6.9589    0.0000 C   0  0
   17.1886    7.3706    0.0000 C   0  0
   17.9017    6.9589    0.0000 O   0  0
   19.6668    6.9418    0.0000 O   0  0
   20.3800    6.5300    0.0000 C   0  0
   21.0931    6.9418    0.0000 C   0  0  2  0  0  0
   21.8062    6.5300    0.0000 C   0  0
   18.9164    7.2473    0.0000 P   0  0
   18.5531    6.6177    0.0000 O   0  5
   18.9164    7.9981    0.0000 O   0  0
   15.3165    5.8246    0.0000 C   0  0
   15.3165    5.0000    0.0000 O   0  0
   14.6035    6.2364    0.0000 C   0  0
   20.7554    7.5266    0.0000 O   0  0
   22.5193    6.9416    0.0000 O   0  0
   13.8847    5.7742    0.0000 C   0  0
   13.1661    6.1861    0.0000 C   0  0
   12.4475    5.7742    0.0000 C   0  0
   11.7289    6.1861    0.0000 C   0  0
   11.0103    5.7742    0.0000 C   0  0
   10.2917    6.1861    0.0000 C   0  0
    9.5731    5.7742    0.0000 C   0  0
    8.8545    6.1861    0.0000 C   0  0
    8.1358    5.7742    0.0000 C   0  0
    7.4173    6.1861    0.0000 C   0  0
    6.6987    5.7742    0.0000 C   0  0
    5.9801    6.1861    0.0000 C   0  0
   12.9046    7.3202    0.0000 C   0  0
   12.1860    6.9085    0.0000 C   0  0
   11.4674    7.3202    0.0000 C   0  0
   10.7488    6.9085    0.0000 C   0  0
   10.0302    7.3202    0.0000 C   0  0
    9.3116    6.9085    0.0000 C   0  0
    8.5930    7.3202    0.0000 C   0  0
    7.8744    6.9085    0.0000 C   0  0
    7.1558    7.3202    0.0000 C   0  0
    6.4372    6.9085    0.0000 C   0  0
    5.7186    7.3202    0.0000 C   0  0
    5.0000    6.9085    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 14  9  1  0
 12 20  1  1
 13 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  CHG  1  15  -1
M  END
> <Source>
Internal

> <Source_Id>
26833

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP04010005"

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
38993

> <Molecular_Formula>
C34H66O10P

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
665.438813

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
   19.3380    6.8627    0.0000 C   0  0  1  0  0  0
   18.6602    7.2529    0.0000 C   0  0
   17.9820    6.8627    0.0000 O   0  0
   17.3040    7.2529    0.0000 C   0  0
   17.3040    8.0367    0.0000 O   0  0
   18.9461    6.1847    0.0000 O   0  0
   16.6261    6.8627    0.0000 C   0  0
   20.0162    7.2542    0.0000 C   0  0
   20.6943    6.8627    0.0000 O   0  0
   22.3068    6.8334    0.0000 O   0  0
   22.9849    6.4420    0.0000 C   0  0
   23.6631    6.8334    0.0000 C   0  0
   24.3412    6.4420    0.0000 C   0  0
   21.5931    7.1239    0.0000 P   0  0
   21.2476    6.5253    0.0000 O   0  5
   21.5931    7.8378    0.0000 O   0  0
   18.2359    5.7839    0.0000 C   0  0
   18.2359    5.0000    0.0000 O   0  0
   17.5580    6.1757    0.0000 C   0  0
   25.0000    6.8247    0.0000 O   0  0
   16.8606    5.7839    0.0000 C   0  0
   16.1629    6.1757    0.0000 C   0  0
   15.4653    5.7839    0.0000 C   0  0
   14.7676    5.7839    0.0000 C   0  0
   14.0699    6.1757    0.0000 C   0  0
   13.3722    5.7839    0.0000 C   0  0
   12.6744    5.7839    0.0000 C   0  0
   11.9768    6.1757    0.0000 C   0  0
   11.2791    5.7839    0.0000 C   0  0
   10.5814    5.7839    0.0000 C   0  0
    9.8837    6.1757    0.0000 C   0  0
    9.1861    5.7839    0.0000 C   0  0
    8.4884    5.7839    0.0000 C   0  0
    7.7907    6.1757    0.0000 C   0  0
    7.0930    5.7839    0.0000 C   0  0
    6.3954    6.1757    0.0000 C   0  0
    5.6977    5.7839    0.0000 C   0  0
    5.0000    6.1757    0.0000 C   0  0
   15.9284    7.2542    0.0000 C   0  0
   15.2307    6.8627    0.0000 C   0  0
   14.5331    7.2542    0.0000 C   0  0
   13.8354    6.8627    0.0000 C   0  0
   13.1377    7.2542    0.0000 C   0  0
   12.4400    6.8627    0.0000 C   0  0
   11.7423    7.2542    0.0000 C   0  0
   11.0447    6.8627    0.0000 C   0  0
   10.3470    7.2542    0.0000 C   0  0
    9.6493    6.8627    0.0000 C   0  0
    8.9516    7.2542    0.0000 C   0  0
    8.2539    6.8627    0.0000 C   0  0
    7.5562    7.2542    0.0000 C   0  0
    6.8585    6.8627    0.0000 C   0  0
    6.1608    7.2542    0.0000 C   0  0
   23.6631    7.4576    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 10  1  0
 14 15  1  0
 14 16  2  0
 17 18  2  0
 17 19  1  0
 17  6  1  0
 13 20  1  0
  1  6  1  6
 14  9  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 12 54  1  0
M  CHG  1  15  -1
M  END
> <Source>
Internal

> <Source_Id>
26834

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP04010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
38994

> <Molecular_Formula>
C43H76O10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
783.517063

$$$$

  SciTegic01210911002D

 48 47  0  0  0  0            999 V2000
   18.8255    6.9544    0.0000 C   0  0  1  0  0  0
   18.1143    7.3638    0.0000 C   0  0
   17.4028    6.9544    0.0000 O   0  0
   16.6914    7.3638    0.0000 C   0  0
   16.6914    8.1862    0.0000 O   0  0
   18.4144    6.2430    0.0000 O   0  0
   15.9801    6.9544    0.0000 C   0  0
   19.5371    7.3651    0.0000 C   0  0
   20.2486    6.9544    0.0000 O   0  0
   21.9405    6.9236    0.0000 O   0  0
   22.6519    6.5129    0.0000 C   0  0
   23.3633    6.9236    0.0000 C   0  0
   24.0748    6.5129    0.0000 C   0  0
   21.1915    7.2285    0.0000 P   0  0
   20.8290    6.6003    0.0000 O   0  5
   21.1915    7.9775    0.0000 O   0  0
   17.6691    5.8225    0.0000 C   0  0
   17.6691    5.0000    0.0000 O   0  0
   16.9579    6.2335    0.0000 C   0  0
   24.7661    6.9145    0.0000 O   0  0
   16.2261    5.8225    0.0000 C   0  0
   15.4942    6.2335    0.0000 C   0  0
   14.7622    5.8225    0.0000 C   0  0
   14.0301    6.2335    0.0000 C   0  0
   13.2981    5.8225    0.0000 C   0  0
   12.5662    6.2335    0.0000 C   0  0
   11.8341    5.8225    0.0000 C   0  0
   11.1021    5.8225    0.0000 C   0  0
   10.3701    6.2335    0.0000 C   0  0
    9.6380    5.8225    0.0000 C   0  0
    8.9061    6.2335    0.0000 C   0  0
    8.1740    5.8225    0.0000 C   0  0
   15.2481    7.3651    0.0000 C   0  0
   14.5161    6.9544    0.0000 C   0  0
   13.7841    7.3651    0.0000 C   0  0
   13.0521    6.9544    0.0000 C   0  0
   12.3200    7.3651    0.0000 C   0  0
   11.5881    6.9544    0.0000 C   0  0
   10.8561    7.3651    0.0000 C   0  0
   10.1240    6.9544    0.0000 C   0  0
    9.3920    7.3651    0.0000 C   0  0
    8.6600    6.9544    0.0000 C   0  0
    7.9280    7.3651    0.0000 C   0  0
    7.1960    6.9544    0.0000 C   0  0
    6.4640    7.3651    0.0000 C   0  0
    5.7319    6.9544    0.0000 C   0  0
    5.0000    7.3651    0.0000 C   0  0
   23.3633    7.5464    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
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 45 46  1  0
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 12 48  1  0
M  CHG  1  15  -1
M  END
> <Source>
Internal

> <Source_Id>
26835

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP04010007"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
38995

> <Molecular_Formula>
C37H70O10P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
705.470113

$$$$

  SciTegic01210911002D

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   17.1267    7.1069    0.0000 C   0  0
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   20.0913    7.6623    0.0000 O   0  0
   16.7300    5.7332    0.0000 C   0  0
   16.7300    5.0000    0.0000 O   0  0
   16.0961    6.0994    0.0000 C   0  0
   23.2235    7.0105    0.0000 C   0  0
   22.0598    7.3213    0.0000 C   0  0
   21.4554    6.2694    0.0000 C   0  0  1  0  0  0
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   23.7873    6.2694    0.0000 C   0  0  1  0  0  0
   24.3888    7.3213    0.0000 C   0  0
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   22.6170    7.5115    0.0000 O   0  0
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   24.5981    6.5353    0.0000 O   0  0
   25.0000    7.1670    0.0000 O   0  0
   15.4572    5.7332    0.0000 C   0  0
   14.8181    6.0994    0.0000 C   0  0
   14.1791    5.7332    0.0000 C   0  0
   13.5400    6.0994    0.0000 C   0  0
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   11.6229    5.7332    0.0000 C   0  0
   10.9839    5.7332    0.0000 C   0  0
   10.3448    6.0994    0.0000 C   0  0
    9.7058    5.7332    0.0000 C   0  0
    9.0667    6.0994    0.0000 C   0  0
    8.4277    5.7332    0.0000 C   0  0
    7.7886    6.0994    0.0000 C   0  0
    7.1496    5.7332    0.0000 C   0  0
    6.5105    6.0994    0.0000 C   0  0
    5.8716    5.7332    0.0000 C   0  0
   14.5856    7.1069    0.0000 C   0  0
   13.9465    6.7419    0.0000 C   0  0
   13.3075    7.1069    0.0000 C   0  0
   12.6684    6.7419    0.0000 C   0  0
   12.0294    7.1069    0.0000 C   0  0
   11.3903    6.7419    0.0000 C   0  0
   10.7513    7.1069    0.0000 C   0  0
   10.1123    7.1069    0.0000 C   0  0
    9.4732    6.7419    0.0000 C   0  0
    8.8343    7.1069    0.0000 C   0  0
    8.1952    6.7419    0.0000 C   0  0
    7.5562    7.1069    0.0000 C   0  0
    6.9171    6.7419    0.0000 C   0  0
    6.2781    7.1069    0.0000 C   0  0
    5.6390    6.7419    0.0000 C   0  0
    5.0000    7.1069    0.0000 C   0  0
  1  2  1  0
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  4  5  2  0
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  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
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  7 44  1  0
 44 45  1  0
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 46 47  1  0
 47 48  1  0
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 49 50  1  0
 50 51  2  0
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 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26889

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP06010002"

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
38996

> <Molecular_Formula>
C45H82O13P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
861.548758

$$$$

  SciTegic01210911002D

 48 48  0  0  0  0            999 V2000
   14.1797    6.7914    0.0000 C   0  0  1  0  0  0
   13.5276    7.1666    0.0000 C   0  0
   12.8756    6.7914    0.0000 O   0  0
   12.2236    7.1666    0.0000 C   0  0
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   13.8028    6.1393    0.0000 O   0  0
   11.5716    6.7914    0.0000 C   0  0
   14.8319    7.1678    0.0000 C   0  0
   15.4839    6.7914    0.0000 O   0  0
   17.2628    6.7718    0.0000 O   0  0
   16.5764    7.0513    0.0000 P   0  0
   16.2442    6.4755    0.0000 O   0  5
   16.5764    7.7378    0.0000 O   0  0
   13.1198    5.7539    0.0000 C   0  0
   13.1198    5.0000    0.0000 O   0  0
   12.4679    6.1306    0.0000 C   0  0
   19.7975    7.0676    0.0000 C   0  0
   18.6007    7.3872    0.0000 C   0  0
   17.9791    6.3054    0.0000 C   0  0  1  0  0  0
   19.1773    6.6283    0.0000 C   0  0
   20.3772    6.3054    0.0000 C   0  0  1  0  0  0
   20.9958    7.3872    0.0000 C   0  0
   17.8734    7.1923    0.0000 O   0  0
   19.1737    7.5827    0.0000 O   0  0
   20.2367    7.6124    0.0000 O   0  0
   21.2110    6.5788    0.0000 O   0  0
   21.6243    7.2285    0.0000 O   0  0
   11.8108    5.7539    0.0000 C   0  0
   11.1536    6.1306    0.0000 C   0  0
   10.4964    5.7539    0.0000 C   0  0
    9.8393    6.1306    0.0000 C   0  0
    9.1821    5.7539    0.0000 C   0  0
    8.5249    6.1306    0.0000 C   0  0
    7.8677    5.7539    0.0000 C   0  0
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    6.5534    5.7539    0.0000 C   0  0
    5.8962    6.1306    0.0000 C   0  0
    5.2391    5.7539    0.0000 C   0  0
   10.9145    7.1666    0.0000 C   0  0
   10.2573    6.7914    0.0000 C   0  0
    9.6001    7.1666    0.0000 C   0  0
    8.9429    6.7914    0.0000 C   0  0
    8.2858    7.1666    0.0000 C   0  0
    7.6286    6.7914    0.0000 C   0  0
    6.9714    7.1666    0.0000 C   0  0
    6.3143    6.7914    0.0000 C   0  0
    5.6572    7.1666    0.0000 C   0  0
    5.0000    6.7914    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
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 14 15  2  0
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 14  6  1  0
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 18 23  1  0
 10 19  1  0
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 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26890

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP06010003"

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
38997

> <Molecular_Formula>
C34H64O13P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
711.407908

$$$$

  SciTegic01210911002D

 60 60  0  0  0  0            999 V2000
   17.9050    6.7072    0.0000 C   0  0  1  0  0  0
   17.2835    7.0649    0.0000 C   0  0
   16.6620    6.7072    0.0000 O   0  0
   16.0406    7.0649    0.0000 C   0  0
   16.0406    7.7833    0.0000 O   0  0
   17.5458    6.0858    0.0000 O   0  0
   15.4194    6.7072    0.0000 C   0  0
   18.5265    7.0660    0.0000 C   0  0
   19.1479    6.7072    0.0000 O   0  0
   20.8433    6.6886    0.0000 O   0  0
   20.1891    6.9550    0.0000 P   0  0
   19.8725    6.4062    0.0000 O   0  5
   20.1891    7.6093    0.0000 O   0  0
   16.8948    5.7185    0.0000 C   0  0
   16.8948    5.0000    0.0000 O   0  0
   16.2735    6.0775    0.0000 C   0  0
   23.2588    6.9705    0.0000 C   0  0
   22.1184    7.2751    0.0000 C   0  0
   21.5260    6.2441    0.0000 C   0  0  1  0  0  0
   22.6679    6.5518    0.0000 C   0  0
   23.8114    6.2441    0.0000 C   0  0  1  0  0  0
   24.4009    7.2751    0.0000 C   0  0
   21.4252    7.0894    0.0000 O   0  0
   22.6644    7.4614    0.0000 O   0  0
   23.6774    7.4897    0.0000 O   0  0
   24.6061    6.5047    0.0000 O   0  0
   25.0000    7.1238    0.0000 O   0  0
   15.6473    5.7185    0.0000 C   0  0
   15.0210    6.0775    0.0000 C   0  0
   14.3947    5.7185    0.0000 C   0  0
   13.7684    5.7185    0.0000 C   0  0
   13.1420    6.0775    0.0000 C   0  0
   12.5157    5.7185    0.0000 C   0  0
   11.8894    5.7185    0.0000 C   0  0
   11.2631    6.0775    0.0000 C   0  0
   10.6368    5.7185    0.0000 C   0  0
   10.0105    5.7185    0.0000 C   0  0
    9.3842    6.0775    0.0000 C   0  0
    8.7579    5.7185    0.0000 C   0  0
    8.1316    5.7185    0.0000 C   0  0
    7.5052    6.0775    0.0000 C   0  0
    6.8789    5.7185    0.0000 C   0  0
    6.2526    6.0775    0.0000 C   0  0
    5.6263    5.7185    0.0000 C   0  0
    5.0000    6.0775    0.0000 C   0  0
   14.7931    7.0649    0.0000 C   0  0
   14.1668    6.7072    0.0000 C   0  0
   13.5404    7.0649    0.0000 C   0  0
   12.9141    6.7072    0.0000 C   0  0
   12.2878    7.0649    0.0000 C   0  0
   11.6615    6.7072    0.0000 C   0  0
   11.0352    7.0649    0.0000 C   0  0
   10.4089    6.7072    0.0000 C   0  0
    9.7826    7.0649    0.0000 C   0  0
    9.1563    6.7072    0.0000 C   0  0
    8.5300    7.0649    0.0000 C   0  0
    7.9036    6.7072    0.0000 C   0  0
    7.2773    7.0649    0.0000 C   0  0
    6.6510    6.7072    0.0000 C   0  0
    6.0247    7.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26891

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP06010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
38998

> <Molecular_Formula>
C46H80O13P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
871.533108

$$$$

  SciTegic01210911002D

 66 66  0  0  0  0            999 V2000
   18.3939    6.5896    0.0000 C   0  0  1  0  0  0
   17.8154    6.9226    0.0000 C   0  0
   17.2368    6.5896    0.0000 O   0  0
   16.6582    6.9226    0.0000 C   0  0
   16.6582    7.5914    0.0000 O   0  0
   18.0596    6.0110    0.0000 O   0  0
   16.0797    6.5896    0.0000 C   0  0
   18.9727    6.9236    0.0000 C   0  0
   19.5513    6.5896    0.0000 O   0  0
   21.1298    6.5722    0.0000 O   0  0
   20.5207    6.8203    0.0000 P   0  0
   20.2259    6.3093    0.0000 O   0  5
   20.5207    7.4294    0.0000 O   0  0
   17.4534    5.6690    0.0000 C   0  0
   17.4534    5.0000    0.0000 O   0  0
   16.8750    6.0032    0.0000 C   0  0
   23.3789    6.8347    0.0000 C   0  0
   22.3170    7.1183    0.0000 C   0  0
   21.7654    6.1584    0.0000 C   0  0  1  0  0  0
   22.8286    6.4448    0.0000 C   0  0
   23.8934    6.1584    0.0000 C   0  0  1  0  0  0
   24.4423    7.1183    0.0000 C   0  0
   21.6716    6.9454    0.0000 O   0  0
   22.8254    7.2918    0.0000 O   0  0
   23.7686    7.3181    0.0000 O   0  0
   24.6332    6.4010    0.0000 O   0  0
   25.0000    6.9774    0.0000 O   0  0
   16.2919    5.6690    0.0000 C   0  0
   15.7087    6.0032    0.0000 C   0  0
   15.1256    6.0032    0.0000 C   0  0
   14.5425    5.6690    0.0000 C   0  0
   13.9593    6.0032    0.0000 C   0  0
   13.3762    6.0032    0.0000 C   0  0
   12.7930    5.6690    0.0000 C   0  0
   12.2099    6.0032    0.0000 C   0  0
   11.6267    6.0032    0.0000 C   0  0
   11.0436    5.6690    0.0000 C   0  0
   10.4604    6.0032    0.0000 C   0  0
    9.8773    6.0032    0.0000 C   0  0
    9.2941    5.6690    0.0000 C   0  0
    8.7110    6.0032    0.0000 C   0  0
    8.1279    6.0032    0.0000 C   0  0
    7.5447    5.6690    0.0000 C   0  0
    6.9616    6.0032    0.0000 C   0  0
    6.3784    6.0032    0.0000 C   0  0
    5.7953    5.6690    0.0000 C   0  0
    5.2122    6.0032    0.0000 C   0  0
   15.4965    6.9226    0.0000 C   0  0
   14.9134    6.5896    0.0000 C   0  0
   14.3302    6.9226    0.0000 C   0  0
   13.7471    6.5896    0.0000 C   0  0
   13.1640    6.9226    0.0000 C   0  0
   12.5808    6.5896    0.0000 C   0  0
   11.9977    6.9226    0.0000 C   0  0
   11.4145    6.5896    0.0000 C   0  0
   10.8314    6.9226    0.0000 C   0  0
   10.2482    6.5896    0.0000 C   0  0
    9.6651    6.9226    0.0000 C   0  0
    9.0820    6.5896    0.0000 C   0  0
    8.4989    6.9226    0.0000 C   0  0
    7.9157    6.5896    0.0000 C   0  0
    7.3326    6.9226    0.0000 C   0  0
    6.7494    6.5896    0.0000 C   0  0
    6.1663    6.9226    0.0000 C   0  0
    5.5831    6.5896    0.0000 C   0  0
    5.0000    6.9226    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
  7 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26892

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP06010005"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
38999

> <Molecular_Formula>
C52H88O13P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
951.595708

$$$$

  SciTegic01210911002D

 54 54  0  0  0  0            999 V2000
   17.5218    6.7994    0.0000 C   0  0  1  0  0  0
   16.8668    7.1764    0.0000 C   0  0
   16.2118    6.7994    0.0000 O   0  0
   15.5568    7.1764    0.0000 C   0  0
   15.5568    7.9336    0.0000 O   0  0
   17.1432    6.1445    0.0000 O   0  0
   14.9020    6.7994    0.0000 C   0  0
   18.1769    7.1776    0.0000 C   0  0
   18.8319    6.7994    0.0000 O   0  0
   20.6188    6.7798    0.0000 O   0  0
   19.9293    7.0606    0.0000 P   0  0
   19.5956    6.4822    0.0000 O   0  5
   19.9293    7.7502    0.0000 O   0  0
   16.4571    5.7574    0.0000 C   0  0
   16.4571    5.0000    0.0000 O   0  0
   15.8022    6.1357    0.0000 C   0  0
   23.1649    7.0769    0.0000 C   0  0
   21.9628    7.3979    0.0000 C   0  0
   21.3384    6.3113    0.0000 C   0  0  1  0  0  0
   22.5420    6.6356    0.0000 C   0  0
   23.7473    6.3113    0.0000 C   0  0  1  0  0  0
   24.3686    7.3979    0.0000 C   0  0
   21.2321    7.2022    0.0000 O   0  0
   22.5383    7.5944    0.0000 O   0  0
   23.6060    7.6241    0.0000 O   0  0
   24.5848    6.5859    0.0000 O   0  0
   25.0000    7.2385    0.0000 O   0  0
   15.1422    5.7574    0.0000 C   0  0
   14.4820    6.1357    0.0000 C   0  0
   13.8219    5.7574    0.0000 C   0  0
   13.1618    6.1357    0.0000 C   0  0
   12.5016    5.7574    0.0000 C   0  0
   11.8415    6.1357    0.0000 C   0  0
   11.1814    5.7574    0.0000 C   0  0
   10.5212    5.7574    0.0000 C   0  0
    9.8611    6.1357    0.0000 C   0  0
    9.2010    5.7574    0.0000 C   0  0
    8.5408    6.1357    0.0000 C   0  0
    7.8807    5.7574    0.0000 C   0  0
   14.2418    7.1764    0.0000 C   0  0
   13.5817    6.7994    0.0000 C   0  0
   12.9215    7.1764    0.0000 C   0  0
   12.2614    6.7994    0.0000 C   0  0
   11.6013    7.1764    0.0000 C   0  0
   10.9411    6.7994    0.0000 C   0  0
   10.2810    7.1764    0.0000 C   0  0
    9.6209    6.7994    0.0000 C   0  0
    8.9607    7.1764    0.0000 C   0  0
    8.3006    6.7994    0.0000 C   0  0
    7.6405    7.1764    0.0000 C   0  0
    6.9804    6.7994    0.0000 C   0  0
    6.3203    7.1764    0.0000 C   0  0
    5.6601    6.7994    0.0000 C   0  0
    5.0000    7.1764    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26893

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP06010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
39000

> <Molecular_Formula>
C40H74O13P

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
793.486158

$$$$

  SciTegic01210911002D

 64 64  0  0  0  0            999 V2000
   17.4343    6.6450    0.0000 C   0  0  1  0  0  0
   16.8354    6.9896    0.0000 C   0  0
   16.2367    6.6450    0.0000 O   0  0
   15.6379    6.9896    0.0000 C   0  0
   15.6379    7.6817    0.0000 O   0  0
   17.0881    6.0462    0.0000 O   0  0
   15.0393    6.6450    0.0000 C   0  0
   18.0331    6.9907    0.0000 C   0  0
   18.6318    6.6450    0.0000 O   0  0
   20.2654    6.6270    0.0000 O   0  0
   19.6350    6.8837    0.0000 P   0  0
   19.3301    6.3549    0.0000 O   0  5
   19.6350    7.5141    0.0000 O   0  0
   16.4609    5.6923    0.0000 C   0  0
   16.4609    5.0000    0.0000 O   0  0
   15.8622    6.0382    0.0000 C   0  0
   22.5929    6.8986    0.0000 C   0  0
   21.4939    7.1921    0.0000 C   0  0
   20.9231    6.1988    0.0000 C   0  0  1  0  0  0
   22.0234    6.4952    0.0000 C   0  0
   23.1252    6.1988    0.0000 C   0  0  1  0  0  0
   23.6932    7.1921    0.0000 C   0  0
   20.8260    7.0132    0.0000 O   0  0
   22.0201    7.3717    0.0000 O   0  0
   22.9962    7.3989    0.0000 O   0  0
   23.8909    6.4498    0.0000 O   0  0
   24.2705    7.0463    0.0000 O   0  0
   15.2589    5.6923    0.0000 C   0  0
   14.6554    6.0382    0.0000 C   0  0
   14.0520    5.6923    0.0000 C   0  0
   13.4485    5.6923    0.0000 C   0  0
   12.8451    6.0382    0.0000 C   0  0
   12.2416    5.6923    0.0000 C   0  0
   11.6381    5.6923    0.0000 C   0  0
   11.0347    6.0382    0.0000 C   0  0
   10.4312    5.6923    0.0000 C   0  0
    9.8277    5.6923    0.0000 C   0  0
    9.2243    6.0382    0.0000 C   0  0
    8.6208    5.6923    0.0000 C   0  0
    8.0173    5.6923    0.0000 C   0  0
    7.4139    6.0382    0.0000 C   0  0
    6.8104    5.6923    0.0000 C   0  0
    6.2069    6.0382    0.0000 C   0  0
    5.6035    5.6923    0.0000 C   0  0
    5.0000    6.0382    0.0000 C   0  0
   14.4359    6.9896    0.0000 C   0  0
   13.8324    6.6450    0.0000 C   0  0
   13.2289    6.9896    0.0000 C   0  0
   12.6255    6.6450    0.0000 C   0  0
   12.0220    6.9896    0.0000 C   0  0
   11.4185    6.6450    0.0000 C   0  0
   10.8151    6.9896    0.0000 C   0  0
   10.2116    6.6450    0.0000 C   0  0
    9.6081    6.9896    0.0000 C   0  0
    9.0047    6.6450    0.0000 C   0  0
    8.4012    6.9896    0.0000 C   0  0
    7.7977    6.6450    0.0000 C   0  0
    7.1943    6.9896    0.0000 C   0  0
    6.5908    6.6450    0.0000 C   0  0
    5.9873    6.9896    0.0000 C   0  0
   24.4105    6.1498    0.0000 P   0  0
   24.9022    6.4337    0.0000 O   0  5
   24.4105    5.6939    0.0000 O   0  0
   24.5154    6.5415    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 26 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  1  0
M  CHG  2  12  -1  62  -1
M  END
> <Source>
Internal

> <Source_Id>
26894

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP07010002"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39001

> <Molecular_Formula>
C46H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
950.491066

$$$$

  SciTegic01210911002D

 64 64  0  0  0  0            999 V2000
   17.2612    6.6221    0.0000 C   0  0  1  0  0  0
   16.6707    6.9619    0.0000 C   0  0
   16.0803    6.6221    0.0000 O   0  0
   15.4898    6.9619    0.0000 C   0  0
   15.4898    7.6444    0.0000 O   0  0
   16.9199    6.0316    0.0000 O   0  0
   14.8996    6.6221    0.0000 C   0  0
   17.8516    6.9630    0.0000 C   0  0
   18.4421    6.6221    0.0000 O   0  0
   20.0529    6.6044    0.0000 O   0  0
   19.4313    6.8574    0.0000 P   0  0
   19.1306    6.3361    0.0000 O   0  5
   19.4313    7.4791    0.0000 O   0  0
   16.3014    5.6827    0.0000 C   0  0
   16.3014    5.0000    0.0000 O   0  0
   15.7111    6.0238    0.0000 C   0  0
   22.3480    6.8722    0.0000 C   0  0
   21.2644    7.1616    0.0000 C   0  0
   20.7016    6.1821    0.0000 C   0  0  1  0  0  0
   21.7864    6.4744    0.0000 C   0  0
   22.8730    6.1821    0.0000 C   0  0  1  0  0  0
   23.4331    7.1616    0.0000 C   0  0
   20.6058    6.9851    0.0000 O   0  0
   21.7831    7.3386    0.0000 O   0  0
   22.7457    7.3655    0.0000 O   0  0
   23.6280    6.4296    0.0000 O   0  0
   24.0022    7.0179    0.0000 O   0  0
   15.1161    5.6827    0.0000 C   0  0
   14.5211    6.0238    0.0000 C   0  0
   13.9260    5.6827    0.0000 C   0  0
   13.3309    5.6827    0.0000 C   0  0
   12.7359    6.0238    0.0000 C   0  0
   12.1408    5.6827    0.0000 C   0  0
   11.5457    5.6827    0.0000 C   0  0
   10.9507    6.0238    0.0000 C   0  0
   10.3556    5.6827    0.0000 C   0  0
    9.7605    5.6827    0.0000 C   0  0
    9.1655    6.0238    0.0000 C   0  0
    8.5704    5.6827    0.0000 C   0  0
    7.9753    5.6827    0.0000 C   0  0
    7.3803    6.0238    0.0000 C   0  0
    6.7852    5.6827    0.0000 C   0  0
    6.1901    6.0238    0.0000 C   0  0
    5.5951    5.6827    0.0000 C   0  0
    5.0000    6.0238    0.0000 C   0  0
   14.3045    6.9619    0.0000 C   0  0
   13.7094    6.6221    0.0000 C   0  0
   13.1144    6.9619    0.0000 C   0  0
   12.5193    6.6221    0.0000 C   0  0
   11.9242    6.9619    0.0000 C   0  0
   11.3292    6.6221    0.0000 C   0  0
   10.7341    6.9619    0.0000 C   0  0
   10.1390    6.6221    0.0000 C   0  0
    9.5440    6.9619    0.0000 C   0  0
    8.9489    6.6221    0.0000 C   0  0
    8.3538    6.9619    0.0000 C   0  0
    7.7588    6.6221    0.0000 C   0  0
    7.1637    6.9619    0.0000 C   0  0
    6.5687    6.6221    0.0000 C   0  0
    5.9736    6.9619    0.0000 C   0  0
   24.4831    7.2955    0.0000 P   0  0
   25.0000    6.9970    0.0000 O   0  5
   24.6106    6.8193    0.0000 O   0  0
   24.4831    7.7580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 27 61  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
M  CHG  2  12  -1  62  -1
M  END
> <Source>
Internal

> <Source_Id>
26895

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP07010003"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)[O-])C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39002

> <Molecular_Formula>
C46H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
950.491066

$$$$

  SciTegic01210911002D

 64 64  0  0  0  0            999 V2000
   17.9050    6.7072    0.0000 C   0  0  1  0  0  0
   17.2835    7.0649    0.0000 C   0  0
   16.6620    6.7072    0.0000 O   0  0
   16.0406    7.0649    0.0000 C   0  0
   16.0406    7.7833    0.0000 O   0  0
   17.5458    6.0857    0.0000 O   0  0
   15.4194    6.7072    0.0000 C   0  0
   18.5265    7.0660    0.0000 C   0  0
   19.1479    6.7072    0.0000 O   0  0
   20.8433    6.6886    0.0000 O   0  0
   20.1891    6.9549    0.0000 P   0  0
   19.8725    6.4062    0.0000 O   0  5
   20.1891    7.6093    0.0000 O   0  0
   16.8948    5.7185    0.0000 C   0  0
   16.8948    5.0000    0.0000 O   0  0
   16.2735    6.0775    0.0000 C   0  0
   23.2588    6.9704    0.0000 C   0  0
   22.1184    7.2751    0.0000 C   0  0
   21.5260    6.2441    0.0000 C   0  0  1  0  0  0
   22.6679    6.5517    0.0000 C   0  0
   23.8114    6.2441    0.0000 C   0  0  1  0  0  0
   24.4009    7.2751    0.0000 C   0  0
   21.4252    7.0894    0.0000 O   0  0
   22.6644    7.4614    0.0000 O   0  0
   23.6774    7.4897    0.0000 O   0  0
   24.6061    6.5047    0.0000 O   0  0
   25.0000    7.1238    0.0000 O   0  0
   15.6473    5.7185    0.0000 C   0  0
   15.0210    6.0775    0.0000 C   0  0
   14.3947    5.7185    0.0000 C   0  0
   13.7684    5.7185    0.0000 C   0  0
   13.1420    6.0775    0.0000 C   0  0
   12.5157    5.7185    0.0000 C   0  0
   11.8894    5.7185    0.0000 C   0  0
   11.2631    6.0775    0.0000 C   0  0
   10.6368    5.7185    0.0000 C   0  0
   10.0105    5.7185    0.0000 C   0  0
    9.3842    6.0775    0.0000 C   0  0
    8.7579    5.7185    0.0000 C   0  0
    8.1316    5.7185    0.0000 C   0  0
    7.5052    6.0775    0.0000 C   0  0
    6.8789    5.7185    0.0000 C   0  0
    6.2526    6.0775    0.0000 C   0  0
    5.6263    5.7185    0.0000 C   0  0
    5.0000    6.0775    0.0000 C   0  0
   14.7931    7.0649    0.0000 C   0  0
   14.1668    6.7072    0.0000 C   0  0
   13.5404    7.0649    0.0000 C   0  0
   12.9141    6.7072    0.0000 C   0  0
   12.2878    7.0649    0.0000 C   0  0
   11.6615    6.7072    0.0000 C   0  0
   11.0352    7.0649    0.0000 C   0  0
   10.4089    6.7072    0.0000 C   0  0
    9.7826    7.0649    0.0000 C   0  0
    9.1563    6.7072    0.0000 C   0  0
    8.5300    7.0649    0.0000 C   0  0
    7.9036    6.7072    0.0000 C   0  0
    7.2773    7.0649    0.0000 C   0  0
    6.6510    6.7072    0.0000 C   0  0
    6.0247    7.0649    0.0000 C   0  0
   24.3521    8.0110    0.0000 P   0  0
   24.8961    7.6969    0.0000 O   0  5
   24.4863    7.5099    0.0000 O   0  0
   24.3521    8.4979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
M  CHG  2  12  -1  62  -1
M  END
> <Source>
Internal

> <Source_Id>
26896

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP07010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39003

> <Molecular_Formula>
C46H80O16P2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
950.491066

$$$$

  SciTegic01210911002D

 68 68  0  0  0  0            999 V2000
   17.0164    6.5897    0.0000 C   0  0  1  0  0  0
   16.4378    6.9227    0.0000 C   0  0
   15.8591    6.5897    0.0000 O   0  0
   15.2804    6.9227    0.0000 C   0  0
   15.2804    7.5916    0.0000 O   0  0
   16.6820    6.0111    0.0000 O   0  0
   14.7020    6.5897    0.0000 C   0  0
   17.5951    6.9238    0.0000 C   0  0
   18.1738    6.5897    0.0000 O   0  0
   19.7524    6.5723    0.0000 O   0  0
   19.1433    6.8204    0.0000 P   0  0
   18.8485    6.3094    0.0000 O   0  5
   19.1433    7.4296    0.0000 O   0  0
   16.0758    5.6691    0.0000 C   0  0
   16.0758    5.0000    0.0000 O   0  0
   15.4973    6.0033    0.0000 C   0  0
   22.0017    6.8348    0.0000 C   0  0
   20.9397    7.1184    0.0000 C   0  0
   20.3881    6.1586    0.0000 C   0  0  1  0  0  0
   21.4514    6.4449    0.0000 C   0  0
   22.5162    6.1586    0.0000 C   0  0  1  0  0  0
   23.0651    7.1184    0.0000 C   0  0
   20.2943    6.9455    0.0000 O   0  0
   21.4481    7.2921    0.0000 O   0  0
   22.3914    7.3183    0.0000 O   0  0
   23.2561    6.4011    0.0000 O   0  0
   23.6229    6.9776    0.0000 O   0  0
   14.9142    5.6691    0.0000 C   0  0
   14.3310    6.0033    0.0000 C   0  0
   13.7478    5.6691    0.0000 C   0  0
   13.1646    5.6691    0.0000 C   0  0
   12.5814    6.0033    0.0000 C   0  0
   11.9983    5.6691    0.0000 C   0  0
   11.4151    5.6691    0.0000 C   0  0
   10.8319    6.0033    0.0000 C   0  0
   10.2487    5.6691    0.0000 C   0  0
    9.6655    5.6691    0.0000 C   0  0
    9.0823    6.0033    0.0000 C   0  0
    8.4991    5.6691    0.0000 C   0  0
    7.9159    5.6691    0.0000 C   0  0
    7.3328    6.0033    0.0000 C   0  0
    6.7496    5.6691    0.0000 C   0  0
    6.1664    6.0033    0.0000 C   0  0
    5.5832    5.6691    0.0000 C   0  0
    5.0000    6.0033    0.0000 C   0  0
   14.1188    6.9227    0.0000 C   0  0
   13.5356    6.5897    0.0000 C   0  0
   12.9524    6.9227    0.0000 C   0  0
   12.3692    6.5897    0.0000 C   0  0
   11.7860    6.9227    0.0000 C   0  0
   11.2028    6.5897    0.0000 C   0  0
   10.6197    6.9227    0.0000 C   0  0
   10.0365    6.5897    0.0000 C   0  0
    9.4533    6.9227    0.0000 C   0  0
    8.8701    6.5897    0.0000 C   0  0
    8.2869    6.9227    0.0000 C   0  0
    7.7037    6.5897    0.0000 C   0  0
    7.1205    6.9227    0.0000 C   0  0
    6.5373    6.5897    0.0000 C   0  0
    5.9542    6.9227    0.0000 C   0  0
   24.2621    7.4176    0.0000 P   0  0
   24.7686    7.1251    0.0000 O   0  5
   24.3871    6.9510    0.0000 O   0  0
   24.2621    7.8709    0.0000 O   0  0
   24.0012    6.0272    0.0000 P   0  0
   24.5651    6.3526    0.0000 O   0  5
   24.0012    5.5004    0.0000 O   0  0
   24.1588    6.6152    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 65 66  1  0
 65 67  2  0
 65 68  1  0
 26 65  1  0
 27 61  1  0
M  CHG  3  12  -1  62  -1  66  -1
M  END
> <Source>
Internal

> <Source_Id>
26897

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP08010001"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1C(O)C(O)C(OP(=O)(O)[O-])[C@@H](OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39004

> <Molecular_Formula>
C46H80O19P3

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1029.449024

$$$$

  SciTegic01210911002D

 68 68  0  0  0  0            999 V2000
   17.1828    6.6116    0.0000 C   0  0  1  0  0  0
   16.5962    6.9493    0.0000 C   0  0
   16.0095    6.6116    0.0000 O   0  0
   15.4228    6.9493    0.0000 C   0  0
   15.4228    7.6275    0.0000 O   0  0
   16.8438    6.0250    0.0000 O   0  0
   14.8363    6.6116    0.0000 C   0  0
   17.7696    6.9504    0.0000 C   0  0
   18.3563    6.6116    0.0000 O   0  0
   19.9568    6.5940    0.0000 O   0  0
   19.3392    6.8455    0.0000 P   0  0
   19.0403    6.3275    0.0000 O   0  5
   19.3392    7.4633    0.0000 O   0  0
   16.2292    5.6783    0.0000 C   0  0
   16.2292    5.0000    0.0000 O   0  0
   15.6427    6.0172    0.0000 C   0  0
   22.2371    6.8601    0.0000 C   0  0
   21.1605    7.1478    0.0000 C   0  0
   20.6013    6.1745    0.0000 C   0  0  1  0  0  0
   21.6792    6.4649    0.0000 C   0  0
   22.7588    6.1745    0.0000 C   0  0  1  0  0  0
   23.3153    7.1478    0.0000 C   0  0
   20.5061    6.9724    0.0000 O   0  0
   21.6759    7.3237    0.0000 O   0  0
   22.6323    7.3503    0.0000 O   0  0
   23.5090    6.4205    0.0000 O   0  0
   23.8809    7.0049    0.0000 O   0  0
   15.0515    5.6783    0.0000 C   0  0
   14.4602    6.0172    0.0000 C   0  0
   13.8690    5.6783    0.0000 C   0  0
   13.2777    5.6783    0.0000 C   0  0
   12.6864    6.0172    0.0000 C   0  0
   12.0952    5.6783    0.0000 C   0  0
   11.5039    5.6783    0.0000 C   0  0
   10.9126    6.0172    0.0000 C   0  0
   10.3214    5.6783    0.0000 C   0  0
    9.7301    5.6783    0.0000 C   0  0
    9.1389    6.0172    0.0000 C   0  0
    8.5476    5.6783    0.0000 C   0  0
    7.9563    5.6783    0.0000 C   0  0
    7.3651    6.0172    0.0000 C   0  0
    6.7738    5.6783    0.0000 C   0  0
    6.1825    6.0172    0.0000 C   0  0
    5.5913    5.6783    0.0000 C   0  0
    5.0000    6.0172    0.0000 C   0  0
   14.2451    6.9493    0.0000 C   0  0
   13.6538    6.6116    0.0000 C   0  0
   13.0625    6.9493    0.0000 C   0  0
   12.4713    6.6116    0.0000 C   0  0
   11.8800    6.9493    0.0000 C   0  0
   11.2887    6.6116    0.0000 C   0  0
   10.6975    6.9493    0.0000 C   0  0
   10.1062    6.6116    0.0000 C   0  0
    9.5150    6.9493    0.0000 C   0  0
    8.9237    6.6116    0.0000 C   0  0
    8.3324    6.9493    0.0000 C   0  0
    7.7412    6.6116    0.0000 C   0  0
    7.1499    6.9493    0.0000 C   0  0
    6.5586    6.6116    0.0000 C   0  0
    5.9674    6.9493    0.0000 C   0  0
   23.2692    7.8425    0.0000 P   0  0
   23.7828    7.5460    0.0000 O   0  5
   23.3959    7.3694    0.0000 O   0  0
   23.2692    8.3021    0.0000 O   0  0
   24.0771    6.0924    0.0000 P   0  0
   24.6487    6.4225    0.0000 O   0  5
   24.0771    5.5584    0.0000 O   0  0
   24.2369    6.6886    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
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 14 15  2  0
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 10 19  1  0
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  9 11  1  0
  1  6  1  6
 16 28  1  0
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 61 63  1  0
 61 64  2  0
 25 61  1  0
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 65 66  1  0
 65 67  2  0
 65 68  1  0
M  CHG  3  12  -1  62  -1  66  -1
M  END
> <Source>
Internal

> <Source_Id>
26898

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP08010002"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](OP(=O)(O)[O-])C(O)C(OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39005

> <Molecular_Formula>
C46H80O19P3

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1029.449024

$$$$

  SciTegic01210911002D

 68 68  0  0  0  0            999 V2000
   17.1364    6.6056    0.0000 C   0  0  1  0  0  0
   16.5520    6.9419    0.0000 C   0  0
   15.9675    6.6056    0.0000 O   0  0
   15.3831    6.9419    0.0000 C   0  0
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   16.7986    6.0212    0.0000 O   0  0
   14.7989    6.6056    0.0000 C   0  0
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   18.3054    6.6056    0.0000 O   0  0
   19.8998    6.5881    0.0000 O   0  0
   19.2845    6.8386    0.0000 P   0  0
   18.9869    6.3225    0.0000 O   0  5
   19.2845    7.4539    0.0000 O   0  0
   16.1864    5.6758    0.0000 C   0  0
   16.1864    5.0000    0.0000 O   0  0
   15.6021    6.0133    0.0000 C   0  0
   22.1715    6.8531    0.0000 C   0  0
   21.0989    7.1396    0.0000 C   0  0
   20.5418    6.1701    0.0000 C   0  0  1  0  0  0
   21.6157    6.4594    0.0000 C   0  0
   22.6911    6.1701    0.0000 C   0  0  1  0  0  0
   23.2455    7.1396    0.0000 C   0  0
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   15.0132    5.6758    0.0000 C   0  0
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   11.4792    5.6758    0.0000 C   0  0
   10.8901    6.0133    0.0000 C   0  0
   10.3011    5.6758    0.0000 C   0  0
    9.7121    5.6758    0.0000 C   0  0
    9.1231    6.0133    0.0000 C   0  0
    8.5341    5.6758    0.0000 C   0  0
    7.9451    5.6758    0.0000 C   0  0
    7.3561    6.0133    0.0000 C   0  0
    6.7670    5.6758    0.0000 C   0  0
    6.1780    6.0133    0.0000 C   0  0
    5.5890    5.6758    0.0000 C   0  0
    5.0000    6.0133    0.0000 C   0  0
   14.2099    6.9419    0.0000 C   0  0
   13.6209    6.6056    0.0000 C   0  0
   13.0319    6.9419    0.0000 C   0  0
   12.4428    6.6056    0.0000 C   0  0
   11.8538    6.9419    0.0000 C   0  0
   11.2648    6.6056    0.0000 C   0  0
   10.6758    6.9419    0.0000 C   0  0
   10.0868    6.6056    0.0000 C   0  0
    9.4978    6.9419    0.0000 C   0  0
    8.9088    6.6056    0.0000 C   0  0
    8.3197    6.9419    0.0000 C   0  0
    7.7307    6.6056    0.0000 C   0  0
    7.1417    6.9419    0.0000 C   0  0
    6.5527    6.6056    0.0000 C   0  0
    5.9637    6.9419    0.0000 C   0  0
   23.1996    7.8317    0.0000 P   0  0
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   23.3259    7.3605    0.0000 O   0  0
   23.1996    8.2896    0.0000 O   0  0
   24.4884    7.2382    0.0000 P   0  0
   25.0000    6.9428    0.0000 O   0  5
   24.6146    6.7670    0.0000 O   0  0
   24.4884    7.6961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
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 14 15  2  0
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 14  6  1  0
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 10 19  1  0
 20 24  1  0
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 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
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 38 39  1  0
 39 40  2  0
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 41 42  1  0
 42 43  1  0
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  7 46  1  0
 46 47  1  0
 47 48  1  0
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 61 64  2  0
 25 61  1  0
 65 66  1  0
 65 67  1  0
 65 68  2  0
 27 65  1  0
M  CHG  3  12  -1  62  -1  66  -1
M  END
> <Source>
Internal

> <Source_Id>
26899

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP08010003"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)[O-])C(OP(=O)(O)[O-])C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39006

> <Molecular_Formula>
C46H80O19P3

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1029.449024

$$$$

  SciTegic01210911002D

 37 36  0  0  0  0            999 V2000
   14.9968    6.9508    0.0000 C   0  0  1  0  0  0
   14.2868    7.3595    0.0000 C   0  0
   13.5765    6.9508    0.0000 O   0  0
   12.8666    7.3595    0.0000 C   0  0
   12.8666    8.1803    0.0000 O   0  0
   14.5864    6.2408    0.0000 O   0  0
   12.1566    6.9508    0.0000 C   0  0
   15.7071    7.3608    0.0000 C   0  0
   16.4172    6.9508    0.0000 O   0  0
   18.1753    6.9337    0.0000 O   0  0
   17.4276    7.2381    0.0000 P   0  0
   17.0659    6.6110    0.0000 O   0  5
   17.4276    7.9858    0.0000 O   0  0
   13.8425    5.8211    0.0000 C   0  0
   13.8425    5.0000    0.0000 O   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4165    5.8211    0.0000 C   0  0
   11.7008    6.2312    0.0000 C   0  0
   10.9851    5.8211    0.0000 C   0  0
   10.2694    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
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    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
    5.9751    6.2312    0.0000 C   0  0
    5.2594    5.8211    0.0000 C   0  0
   11.4414    7.3608    0.0000 C   0  0
   10.7256    6.9508    0.0000 C   0  0
   10.0099    7.3608    0.0000 C   0  0
    9.2942    6.9508    0.0000 C   0  0
    8.5785    7.3608    0.0000 C   0  0
    7.8628    6.9508    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26901

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10010001"

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)[O-]

> <MMDid>
39007

> <Molecular_Formula>
C28H54O8P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
549.355083

$$$$

  SciTegic01210911002D

 46 45  0  0  0  0            999 V2000
   18.3164    6.9479    0.0000 C   0  0  1  0  0  0
   17.6075    7.3561    0.0000 C   0  0
   16.8984    6.9479    0.0000 O   0  0
   16.1893    7.3561    0.0000 C   0  0
   16.1893    8.1756    0.0000 O   0  0
   17.9066    6.2388    0.0000 O   0  0
   15.4805    6.9479    0.0000 C   0  0
   14.7714    7.3561    0.0000 C   0  0
   14.0625    6.9479    0.0000 C   0  0
   13.3534    7.3561    0.0000 C   0  0
   12.6442    6.9479    0.0000 C   0  0
   11.9354    7.3561    0.0000 C   0  0
   11.2264    6.9479    0.0000 C   0  0
   10.5173    7.3561    0.0000 C   0  0
    9.8083    6.9479    0.0000 C   0  0
    9.0992    7.3561    0.0000 C   0  0
    8.3904    6.9479    0.0000 C   0  0
    7.6812    7.3574    0.0000 C   0  0
    6.9722    6.9479    0.0000 C   0  0
    6.2629    7.3574    0.0000 C   0  0
    5.5539    6.9479    0.0000 C   0  0
   19.0257    7.3574    0.0000 C   0  0
   19.7348    6.9479    0.0000 O   0  0
   21.7070    6.9266    0.0000 O   0  0
   20.9605    7.2305    0.0000 P   0  0
   20.5993    6.6045    0.0000 O   0  5
   20.9605    7.9771    0.0000 O   0  0
   17.1639    5.8197    0.0000 C   0  0
   17.1639    5.0000    0.0000 O   0  0
   16.4550    6.2293    0.0000 C   0  0
   15.7461    5.8197    0.0000 C   0  0
   15.0369    6.2293    0.0000 C   0  0
   14.3280    5.8197    0.0000 C   0  0
   13.6189    6.2293    0.0000 C   0  0
   12.9097    5.8197    0.0000 C   0  0
   12.2009    6.2293    0.0000 C   0  0
   11.4918    5.8197    0.0000 C   0  0
   10.6730    5.8197    0.0000 C   0  0
    9.9638    6.2291    0.0000 C   0  0
    9.2548    5.8197    0.0000 C   0  0
    8.5457    6.2291    0.0000 C   0  0
    7.8364    5.8197    0.0000 C   0  0
    7.1274    6.2291    0.0000 C   0  0
    6.4183    5.8197    0.0000 C   0  0
    5.7091    6.2291    0.0000 C   0  0
    5.0000    5.8197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22  1  1  0
 23 22  1  0
 25 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 28  6  1  0
 23 25  1  0
  1  6  1  6
M  CHG  1  26  -1
M  END
> <Source>
Internal

> <Source_Id>
26902

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10010002"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
39008

> <Molecular_Formula>
C37H70O8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
673.480283

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
   20.2360    6.9600    0.0000 C   0  0  1  0  0  0
   19.5284    7.3673    0.0000 C   0  0
   18.8208    6.9600    0.0000 O   0  0
   19.8270    6.2524    0.0000 O   0  0
   20.9437    7.3686    0.0000 C   0  0
   21.8196    6.9350    0.0000 O   0  0
   23.5234    6.9109    0.0000 O   0  0
   22.7785    7.2143    0.0000 P   0  0
   22.4180    6.5894    0.0000 O   0  5
   22.7785    7.9593    0.0000 O   0  0
   18.1565    7.3511    0.0000 C   0  0
   18.1565    8.1693    0.0000 O   0  0
   17.4491    6.9423    0.0000 C   0  0
   16.7415    7.3511    0.0000 C   0  0
   16.0338    6.9423    0.0000 C   0  0
   15.3262    7.3511    0.0000 C   0  0
   14.6186    6.9423    0.0000 C   0  0
   13.9110    7.3511    0.0000 C   0  0
   13.2034    6.9423    0.0000 C   0  0
   12.4958    7.3511    0.0000 C   0  0
   11.7881    6.9425    0.0000 C   0  0
   11.0805    7.3511    0.0000 C   0  0
   10.3728    6.9425    0.0000 C   0  0
    9.6650    7.3511    0.0000 C   0  0
    8.9574    6.9425    0.0000 C   0  0
    8.2497    7.3511    0.0000 C   0  0
    7.5420    6.9425    0.0000 C   0  0
    6.8342    7.3511    0.0000 C   0  0
   19.0424    5.8180    0.0000 C   0  0
   19.0424    5.0000    0.0000 O   0  0
   18.3349    6.2253    0.0000 C   0  0
   17.6273    5.8180    0.0000 C   0  0
   16.9196    6.2266    0.0000 C   0  0
   16.2119    5.8180    0.0000 C   0  0
   15.3948    5.8180    0.0000 C   0  0
   14.6870    6.2266    0.0000 C   0  0
   13.9793    5.8180    0.0000 C   0  0
   13.1621    5.8180    0.0000 C   0  0
   12.4544    6.2266    0.0000 C   0  0
   11.7468    5.8180    0.0000 C   0  0
   10.9296    5.8180    0.0000 C   0  0
   10.2219    6.2266    0.0000 C   0  0
    9.3557    5.7128    0.0000 C   0  0
    8.5385    5.7128    0.0000 C   0  0
    7.8308    6.1214    0.0000 C   0  0
    7.1231    5.7128    0.0000 C   0  0
    6.4154    6.1214    0.0000 C   0  0
    5.7077    5.7128    0.0000 C   0  0
    5.0000    6.1214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  9  1  0
  8  6  1  0
  8 10  2  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 44  2  0
 44 45  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 48 49  1  0
 42 43  1  0
  3 11  1  0
  4 29  1  0
  5  6  1  0
M  CHG  1   9  -1
M  END
> <Source>
Internal

> <Source_Id>
26903

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10010003"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39009

> <Molecular_Formula>
C40H70O8P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
709.480283

$$$$

  SciTegic01210911002D

 55 54  0  0  0  0            999 V2000
   22.0785    6.8100    0.0000 C   0  0  1  0  0  0
   21.4356    7.1801    0.0000 C   0  0
   20.7925    6.8100    0.0000 O   0  0
   21.7068    6.1670    0.0000 O   0  0
   22.7215    7.1813    0.0000 C   0  0
   23.4519    6.7363    0.0000 O   0  0
   25.0000    6.7144    0.0000 O   0  0
   24.3232    6.9900    0.0000 P   0  0
   24.3232    7.6670    0.0000 O   0  0
   20.8484    5.7431    0.0000 C   0  0
   20.8484    5.0000    0.0000 O   0  0
   20.2055    6.1132    0.0000 C   0  0
   19.5625    5.7431    0.0000 C   0  0
   18.9195    6.1144    0.0000 C   0  0
   18.1770    6.1144    0.0000 C   0  0
   20.2181    7.1654    0.0000 C   0  0
   20.2181    7.9087    0.0000 O   0  0
   23.8413    6.1555    0.0000 O   0  5
   17.5958    5.7789    0.0000 C   0  0
   17.0046    6.1203    0.0000 C   0  0
   16.2621    6.1203    0.0000 C   0  0
   15.6190    5.7490    0.0000 C   0  0
   14.9760    6.1203    0.0000 C   0  0
   14.2335    6.1203    0.0000 C   0  0
   13.5905    5.7490    0.0000 C   0  0
   12.9474    6.1203    0.0000 C   0  0
   12.2049    6.1203    0.0000 C   0  0
   11.5618    5.7490    0.0000 C   0  0
   10.9189    6.1203    0.0000 C   0  0
   10.1764    6.1203    0.0000 C   0  0
    9.5333    5.7490    0.0000 C   0  0
    8.8902    6.1203    0.0000 C   0  0
    8.1477    6.1203    0.0000 C   0  0
    7.5047    5.7490    0.0000 C   0  0
    6.8617    6.1203    0.0000 C   0  0
   19.4573    6.7261    0.0000 C   0  0
   18.6966    7.1654    0.0000 C   0  0
   17.9358    6.7261    0.0000 C   0  0
   17.1751    7.1654    0.0000 C   0  0
   16.4143    6.7261    0.0000 C   0  0
   15.6535    7.1654    0.0000 C   0  0
   14.8927    6.7261    0.0000 C   0  0
   14.1320    7.1654    0.0000 C   0  0
   13.3712    6.7261    0.0000 C   0  0
   12.6105    7.1654    0.0000 C   0  0
   11.8497    6.7261    0.0000 C   0  0
   11.0890    7.1654    0.0000 C   0  0
   10.3282    6.7261    0.0000 C   0  0
    9.5674    7.1654    0.0000 C   0  0
    8.8066    6.7261    0.0000 C   0  0
    8.0459    7.1654    0.0000 C   0  0
    7.2851    6.7261    0.0000 C   0  0
    6.5244    7.1654    0.0000 C   0  0
    5.7636    6.7261    0.0000 C   0  0
    5.0000    7.1670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  5  6  1  0
  8 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 36 16  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  1  0
M  CHG  1  18  -1
M  END
> <Source>
Internal

> <Source_Id>
26904

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
39010

> <Molecular_Formula>
C46H78O8P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
789.542883

$$$$

  SciTegic01210911002D

 50 49  0  0  0  0            999 V2000
   19.9059    6.9718    0.0000 C   0  0  1  0  0  0
   19.1882    7.3849    0.0000 C   0  0
   18.4703    6.9718    0.0000 O   0  0
   17.7528    7.3849    0.0000 C   0  0
   17.7528    8.2146    0.0000 O   0  0
   19.4910    6.2541    0.0000 O   0  0
   17.0351    6.9718    0.0000 C   0  0
   20.6238    7.3862    0.0000 C   0  0
   21.3414    6.9718    0.0000 O   0  0
   23.1184    6.9545    0.0000 O   0  0
   22.3628    7.2621    0.0000 P   0  0
   21.9972    6.6284    0.0000 O   0  5
   22.3628    8.0179    0.0000 O   0  0
   18.7392    5.8300    0.0000 C   0  0
   18.7392    5.0000    0.0000 O   0  0
   18.0215    6.2446    0.0000 C   0  0
   17.2977    5.8300    0.0000 C   0  0
   16.5743    6.2445    0.0000 C   0  0
   15.8509    5.8300    0.0000 C   0  0
   15.1276    5.8300    0.0000 C   0  0
   14.4041    6.2445    0.0000 C   0  0
   13.6808    5.8300    0.0000 C   0  0
   12.9573    5.8300    0.0000 C   0  0
   12.2339    6.2445    0.0000 C   0  0
   11.5106    5.8300    0.0000 C   0  0
   10.7871    5.8300    0.0000 C   0  0
   10.0638    6.2445    0.0000 C   0  0
    9.3403    5.8300    0.0000 C   0  0
    8.6170    5.8300    0.0000 C   0  0
    7.8935    6.2445    0.0000 C   0  0
    7.1702    5.8300    0.0000 C   0  0
    6.4468    6.2445    0.0000 C   0  0
    5.7234    5.8300    0.0000 C   0  0
    5.0000    6.2445    0.0000 C   0  0
   16.3120    7.3862    0.0000 C   0  0
   15.5887    6.9718    0.0000 C   0  0
   14.8653    7.3862    0.0000 C   0  0
   14.1419    6.9718    0.0000 C   0  0
   13.4185    7.3862    0.0000 C   0  0
   12.6951    6.9718    0.0000 C   0  0
   11.9717    7.3862    0.0000 C   0  0
   11.2484    6.9718    0.0000 C   0  0
   10.5249    7.3862    0.0000 C   0  0
    9.8015    6.9718    0.0000 C   0  0
    9.0781    7.3862    0.0000 C   0  0
    8.3547    6.9718    0.0000 C   0  0
    7.6313    7.3862    0.0000 C   0  0
    6.9079    6.9718    0.0000 C   0  0
    6.1859    7.3886    0.0000 C   0  0
    5.4639    6.9718    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 49 48  1  0
 50 49  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26905

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10010005"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
39011

> <Molecular_Formula>
C41H72O8P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
723.495933

$$$$

  SciTegic01210911002D

 43 42  0  0  0  0            999 V2000
   18.6176    6.9569    0.0000 C   0  0  1  0  0  0
   17.9055    7.3669    0.0000 C   0  0
   17.1930    6.9569    0.0000 O   0  0
   16.4808    7.3669    0.0000 C   0  0
   16.4808    8.1903    0.0000 O   0  0
   18.2059    6.2446    0.0000 O   0  0
   15.7685    6.9569    0.0000 C   0  0
   19.3301    7.3682    0.0000 C   0  0
   20.0425    6.9569    0.0000 O   0  0
   21.8060    6.9398    0.0000 O   0  0
   21.0560    7.2451    0.0000 P   0  0
   20.6932    6.6161    0.0000 O   0  5
   21.0560    7.9951    0.0000 O   0  0
   17.4599    5.8237    0.0000 C   0  0
   17.4599    5.0000    0.0000 O   0  0
   16.7476    6.2352    0.0000 C   0  0
   16.0293    5.8237    0.0000 C   0  0
   15.3114    6.2351    0.0000 C   0  0
   14.5935    5.8237    0.0000 C   0  0
   13.8755    6.2351    0.0000 C   0  0
   13.1576    5.8237    0.0000 C   0  0
   12.4396    6.2351    0.0000 C   0  0
   11.7217    5.8237    0.0000 C   0  0
   11.0037    5.8237    0.0000 C   0  0
   10.2858    6.2351    0.0000 C   0  0
    9.5679    5.8237    0.0000 C   0  0
    8.8499    6.2351    0.0000 C   0  0
    8.1320    5.8237    0.0000 C   0  0
   15.0511    7.3682    0.0000 C   0  0
   14.3332    6.9569    0.0000 C   0  0
   13.6152    7.3682    0.0000 C   0  0
   12.8973    6.9569    0.0000 C   0  0
   12.1793    7.3682    0.0000 C   0  0
   11.4615    6.9569    0.0000 C   0  0
   10.7436    7.3682    0.0000 C   0  0
   10.0256    6.9569    0.0000 C   0  0
    9.3077    7.3682    0.0000 C   0  0
    8.5897    6.9569    0.0000 C   0  0
    7.8718    7.3682    0.0000 C   0  0
    7.1538    6.9569    0.0000 C   0  0
    6.4359    7.3682    0.0000 C   0  0
    5.7180    6.9569    0.0000 C   0  0
    5.0000    7.3682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26906

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
39012

> <Molecular_Formula>
C34H64O8P

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
631.433333

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   15.7237    5.9103    0.0000 C   0  0  1  0  0  0
   15.0129    6.3194    0.0000 C   0  0
   14.3019    5.9103    0.0000 O   0  0
   13.5913    6.3194    0.0000 C   0  0
   13.5913    7.1411    0.0000 O   0  0
   15.3128    5.1995    0.0000 O   0  0
   12.8804    5.9103    0.0000 C   0  0
   16.4344    6.3207    0.0000 C   0  0
   17.1454    5.9103    0.0000 O   0  0
   18.9052    5.8932    0.0000 O   0  0
   18.1568    6.1978    0.0000 P   0  0
   17.7947    5.5702    0.0000 O   0  5
   18.1568    6.9462    0.0000 O   0  0
   12.1638    6.3207    0.0000 C   0  0
   11.4475    5.9103    0.0000 C   0  0
   10.7310    6.3207    0.0000 C   0  0
   10.0146    5.9103    0.0000 C   0  0
    9.2983    6.3207    0.0000 C   0  0
    8.5818    5.9103    0.0000 C   0  0
    7.8655    6.3207    0.0000 C   0  0
    7.1492    5.9103    0.0000 C   0  0
    6.4327    6.3207    0.0000 C   0  0
    5.7164    5.9103    0.0000 C   0  0
    5.0000    6.3207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26937

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10050001"

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
39013

> <Molecular_Formula>
C16H32O7P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.188018

$$$$

  SciTegic01210911002D

 28 27  0  0  0  0            999 V2000
   18.6520    6.1920    0.0000 C   0  0  1  0  0  0
   17.9379    6.6030    0.0000 C   0  0
   17.2237    6.1920    0.0000 O   0  0
   16.5098    6.6030    0.0000 C   0  0
   16.5098    7.4285    0.0000 O   0  0
   18.2393    5.4779    0.0000 O   0  0
   15.7957    6.1920    0.0000 C   0  0
   19.3662    6.6043    0.0000 C   0  0
   20.0804    6.1920    0.0000 O   0  0
   21.8483    6.1748    0.0000 O   0  0
   21.0964    6.4809    0.0000 P   0  0
   20.7327    5.8503    0.0000 O   0  5
   21.0964    7.2327    0.0000 O   0  0
   15.0757    6.6043    0.0000 C   0  0
   14.3560    6.1920    0.0000 C   0  0
   13.6363    6.6043    0.0000 C   0  0
   12.9166    6.1920    0.0000 C   0  0
   12.1969    6.6043    0.0000 C   0  0
   11.4772    6.1920    0.0000 C   0  0
   10.7575    6.6043    0.0000 C   0  0
   10.0378    6.6043    0.0000 C   0  0
    9.3182    6.1920    0.0000 C   0  0
    8.5985    6.6043    0.0000 C   0  0
    7.8788    6.1920    0.0000 C   0  0
    7.1591    6.6043    0.0000 C   0  0
    6.4394    6.1920    0.0000 C   0  0
    5.7197    6.6043    0.0000 C   0  0
    5.0000    6.1920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26938

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10050002"

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
39014

> <Molecular_Formula>
C20H38O7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
421.234968

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
   21.7279    6.3452    0.0000 C   0  0  1  0  0  0
   21.0053    6.7612    0.0000 C   0  0
   20.2825    6.3452    0.0000 O   0  0
   19.5602    6.7612    0.0000 C   0  0
   19.5602    7.5963    0.0000 O   0  0
   21.3102    5.6226    0.0000 O   0  0
   18.8375    6.3452    0.0000 C   0  0
   22.4506    6.7624    0.0000 C   0  0
   23.1732    6.3452    0.0000 O   0  0
   24.9623    6.3278    0.0000 O   0  0
   24.2015    6.6375    0.0000 P   0  0
   23.8333    5.9994    0.0000 O   0  5
   24.2015    7.3983    0.0000 O   0  0
   18.1097    6.7624    0.0000 C   0  0
   17.3813    6.3452    0.0000 C   0  0
   16.6530    6.7624    0.0000 C   0  0
   15.9247    6.3452    0.0000 C   0  0
   15.1964    6.3452    0.0000 C   0  0
   14.4681    6.7624    0.0000 C   0  0
   13.7398    6.3452    0.0000 C   0  0
   13.0114    6.3452    0.0000 C   0  0
   12.2832    6.7624    0.0000 C   0  0
   11.5548    6.3452    0.0000 C   0  0
   10.8265    6.3452    0.0000 C   0  0
   10.0982    6.7624    0.0000 C   0  0
    9.3699    6.3452    0.0000 C   0  0
    8.6416    6.3452    0.0000 C   0  0
    7.9132    6.7624    0.0000 C   0  0
    7.1850    6.3452    0.0000 C   0  0
    6.4566    6.7624    0.0000 C   0  0
    5.7284    6.3452    0.0000 C   0  0
    5.0000    6.7624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26939

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10050003"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
39015

> <Molecular_Formula>
C24H40O7P

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
471.250618

$$$$

  SciTegic01210911002D

 30 29  0  0  0  0            999 V2000
   20.2203    6.1336    0.0000 C   0  0  1  0  0  0
   19.5002    6.5483    0.0000 C   0  0
   18.7799    6.1336    0.0000 O   0  0
   18.0597    6.5483    0.0000 C   0  0
   18.0597    7.3806    0.0000 O   0  0
   19.8040    5.4135    0.0000 O   0  0
   17.3397    6.1336    0.0000 C   0  0
   20.9408    6.5496    0.0000 C   0  0
   21.6609    6.1336    0.0000 O   0  0
   23.4440    6.1163    0.0000 O   0  0
   22.6857    6.4250    0.0000 P   0  0
   22.3189    5.7890    0.0000 O   0  5
   22.6857    7.1834    0.0000 O   0  0
   16.6141    6.5496    0.0000 C   0  0
   15.8883    6.1336    0.0000 C   0  0
   15.1623    6.5496    0.0000 C   0  0
   14.4366    6.1336    0.0000 C   0  0
   13.7106    6.5496    0.0000 C   0  0
   12.9848    6.1336    0.0000 C   0  0
   12.2588    6.5496    0.0000 C   0  0
   11.5329    6.1336    0.0000 C   0  0
   10.8071    6.1336    0.0000 C   0  0
   10.0812    6.5496    0.0000 C   0  0
    9.3553    6.1336    0.0000 C   0  0
    8.6293    6.1336    0.0000 C   0  0
    7.9035    6.5496    0.0000 C   0  0
    7.1776    6.1336    0.0000 C   0  0
    6.4518    6.1336    0.0000 C   0  0
    5.7258    6.5496    0.0000 C   0  0
    5.0000    6.1336    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
M  CHG  1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
26940

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP10050004"

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)[O-]

> <MMDid>
39016

> <Molecular_Formula>
C22H38O7P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
445.234968

$$$$

  SciTegic01210911002D

114113  0  0  0  0            999 V2000
   24.1633    9.9125    0.0000 P   0  0
   24.1633   10.6358    0.0000 O   0  0
   23.9766    9.2134    0.0000 O   0  0
   24.8622    9.7258    0.0000 O   0  5
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   24.6627    7.3792    0.0000 C   0  0
   19.7768    6.0809    0.0000 C   0  0
   20.4040    5.0000    0.0000 O   0  0
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   21.0398    6.0809    0.0000 O   0  0
   18.8783    6.7067    0.0000 C   0  0
   19.5055    7.7905    0.0000 O   0  0
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   20.1500    6.7067    0.0000 O   0  0
   21.4045    6.7067    0.0000 C   0  0  2  0  0  0
   20.7772    7.0655    0.0000 C   0  0
   22.0289    7.0655    0.0000 C   0  0
   20.2767    9.1142    0.0000 C   0  0
   20.9125    8.0333    0.0000 O   0  0
   20.9125    8.7524    0.0000 C   0  0
   21.5440    9.1142    0.0000 O   0  0
   19.3781    9.7400    0.0000 C   0  0
   20.0097   10.8237    0.0000 O   0  0
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   20.6499    9.7400    0.0000 O   0  0
   21.9015    9.7400    0.0000 C   0  0  2  0  0  0
   21.2771   10.1017    0.0000 C   0  0
   23.6020    8.1916    0.0000 O   0  0
   24.2286    6.5679    0.0000 O   0  0
   23.5482    6.8797    0.0000 P   0  0
   23.5482    7.5886    0.0000 O   0  0
   22.5182   10.0605    0.0000 C   0  0
   23.2929    6.2275    0.0000 O   0  5
   23.1311    9.7066    0.0000 O   0  0
   22.5789    6.7480    0.0000 O   0  0
   18.7475   10.1017    0.0000 C   0  0
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    9.9160    9.7400    0.0000 C   0  0
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    5.5003   10.1017    0.0000 C   0  0
   19.6464    8.7524    0.0000 C   0  0
   19.0156    9.1142    0.0000 C   0  0
   18.3848    8.7524    0.0000 C   0  0
   17.7539    9.1142    0.0000 C   0  0
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   16.4923    9.1142    0.0000 C   0  0
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   12.0765    8.7524    0.0000 C   0  0
   11.4457    8.7524    0.0000 C   0  0
   10.8149    9.1142    0.0000 C   0  0
   10.1841    8.7524    0.0000 C   0  0
    9.5533    9.1142    0.0000 C   0  0
    8.9224    8.7524    0.0000 C   0  0
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   18.2472    7.0655    0.0000 C   0  0
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   16.3547    6.7067    0.0000 C   0  0
   15.7239    7.0655    0.0000 C   0  0
   15.0931    6.7067    0.0000 C   0  0
   14.4623    7.0655    0.0000 C   0  0
   13.8315    6.7067    0.0000 C   0  0
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   12.5698    6.7067    0.0000 C   0  0
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   11.3081    6.7067    0.0000 C   0  0
   10.6773    7.0655    0.0000 C   0  0
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    8.1541    6.7067    0.0000 C   0  0
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    6.8924    6.7067    0.0000 C   0  0
    6.2616    7.0655    0.0000 C   0  0
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    5.0000    7.0655    0.0000 C   0  0
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   17.8844    5.7191    0.0000 C   0  0
   17.2536    6.0809    0.0000 C   0  0
   16.6228    5.7191    0.0000 C   0  0
   15.9920    6.0809    0.0000 C   0  0
   15.3612    5.7191    0.0000 C   0  0
   14.7304    5.7191    0.0000 C   0  0
   14.0996    6.0809    0.0000 C   0  0
   13.4688    5.7191    0.0000 C   0  0
   12.8379    6.0809    0.0000 C   0  0
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  1  2  2  0
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  1  4  1  0
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 35  1  1  0
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107108  1  0
108109  1  0
109110  2  0
110111  1  0
111112  1  0
112113  1  0
113114  1  0
M  CHG  2   4  -1  34  -1
M  END
> <Source>
Internal

> <Source_Id>
26947

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP12010002"

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
39017

> <Molecular_Formula>
C95H176O17P2

> <H_Count>
176

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1651.237181

$$$$

  SciTegic01210911002D

 85 84  0  0  0  0            999 V2000
   19.4914   10.5377    0.0000 P   0  0
   19.4914   11.3531    0.0000 O   0  0
   19.2808    9.7496    0.0000 O   0  0
   20.2793   10.3272    0.0000 O   0  5
   19.8553    9.1738    0.0000 C   0  0
   19.6465    8.3873    0.0000 C   0  0
   20.0543    7.6819    0.0000 C   0  0
   14.5466    6.2184    0.0000 C   0  0
   15.2536    5.0000    0.0000 O   0  0
   15.2536    5.8106    0.0000 C   0  0
   15.9703    6.2184    0.0000 O   0  0
   13.5337    6.9239    0.0000 C   0  0
   14.2408    8.1456    0.0000 O   0  0
   14.2408    7.3284    0.0000 C   0  0
   14.9672    6.9239    0.0000 O   0  0
   16.3814    6.9239    0.0000 C   0  0  2  0  0  0
   15.6743    7.3284    0.0000 C   0  0
   17.0852    7.3284    0.0000 C   0  0
   15.1100    9.6377    0.0000 C   0  0
   15.8268    8.4193    0.0000 O   0  0
   15.8268    9.2300    0.0000 C   0  0
   16.5386    9.6377    0.0000 O   0  0
   14.0971   10.3433    0.0000 C   0  0
   14.8091   11.5648    0.0000 O   0  0
   14.8091   10.7509    0.0000 C   0  0
   15.5308   10.3433    0.0000 O   0  0
   16.9416   10.3433    0.0000 C   0  0  2  0  0  0
   16.2378   10.7509    0.0000 C   0  0
   18.8586    8.5978    0.0000 O   0  0
   19.5650    6.7673    0.0000 O   0  0
   18.7979    7.1189    0.0000 P   0  0
   18.7979    7.9181    0.0000 O   0  0
   17.6369   10.7045    0.0000 C   0  0
   18.5102    6.3837    0.0000 O   0  5
   18.3278   10.3056    0.0000 O   0  0
   17.7053    6.9704    0.0000 O   0  0
   13.3861   10.7509    0.0000 C   0  0
   12.6750   10.3433    0.0000 C   0  0
   11.9640   10.7509    0.0000 C   0  0
   11.2529   10.3433    0.0000 C   0  0
   10.5417   10.7509    0.0000 C   0  0
    9.8306   10.3433    0.0000 C   0  0
    9.1195   10.7509    0.0000 C   0  0
   14.3995    9.2300    0.0000 C   0  0
   13.6884    9.6377    0.0000 C   0  0
   12.9773    9.2300    0.0000 C   0  0
   12.2662    9.6377    0.0000 C   0  0
   11.5550    9.2300    0.0000 C   0  0
   10.8439    9.6377    0.0000 C   0  0
   10.1329    9.2300    0.0000 C   0  0
    9.4218    9.2300    0.0000 C   0  0
    8.7106    9.6377    0.0000 C   0  0
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    7.2884    9.6377    0.0000 C   0  0
    6.5774    9.2300    0.0000 C   0  0
   12.8222    7.3284    0.0000 C   0  0
   12.1111    6.9239    0.0000 C   0  0
   11.4000    7.3284    0.0000 C   0  0
   10.6889    6.9239    0.0000 C   0  0
    9.9778    7.3284    0.0000 C   0  0
    9.2667    6.9239    0.0000 C   0  0
    8.5556    7.3284    0.0000 C   0  0
    7.8444    7.3284    0.0000 C   0  0
    7.1333    6.9239    0.0000 C   0  0
    6.4223    7.3284    0.0000 C   0  0
    5.7112    6.9239    0.0000 C   0  0
    5.0000    7.3284    0.0000 C   0  0
   13.8355    5.8106    0.0000 C   0  0
   13.1244    6.2184    0.0000 C   0  0
   12.4134    5.8106    0.0000 C   0  0
   11.7023    6.2184    0.0000 C   0  0
   10.9911    5.8106    0.0000 C   0  0
   10.2800    6.2184    0.0000 C   0  0
    9.5689    5.8106    0.0000 C   0  0
    8.3302   10.7509    0.0000 C   0  0
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    6.9383   10.7509    0.0000 C   0  0
    6.2423   10.3491    0.0000 C   0  0
    5.5464   10.7509    0.0000 C   0  0
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    6.5377    6.2064    0.0000 C   0  0
    5.7824    5.7704    0.0000 C   0  0
    5.0271    6.2064    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
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 80 81  2  0
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 84 83  1  0
 85 84  1  0
M  CHG  2   4  -1  34  -1
M  END
> <Source>
Internal

> <Source_Id>
26948

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP12010003"

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
39018

> <Molecular_Formula>
C66H118O17P2

> <H_Count>
118

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1244.783331

$$$$

  SciTegic01210911002D

 89 88  0  0  0  0            999 V2000
   20.2061   10.5391    0.0000 P   0  0
   20.2061   11.3547    0.0000 O   0  0
   19.9955    9.7508    0.0000 O   0  0
   20.9942   10.3286    0.0000 O   0  5
   20.5701    9.1748    0.0000 C   0  0
   20.3613    8.3882    0.0000 C   0  0
   20.7692    7.6826    0.0000 C   0  0
   15.2601    6.2187    0.0000 C   0  0
   15.9673    5.0000    0.0000 O   0  0
   15.9673    5.8108    0.0000 C   0  0
   16.6841    6.2187    0.0000 O   0  0
   14.2469    6.9244    0.0000 C   0  0
   14.9542    8.1463    0.0000 O   0  0
   14.9542    7.3290    0.0000 C   0  0
   15.6808    6.9244    0.0000 O   0  0
   17.0954    6.9244    0.0000 C   0  0  2  0  0  0
   16.3881    7.3290    0.0000 C   0  0
   17.7994    7.3290    0.0000 C   0  0
   15.8237    9.6389    0.0000 C   0  0
   16.5406    8.4202    0.0000 O   0  0
   16.5406    9.2310    0.0000 C   0  0
   17.2527    9.6389    0.0000 O   0  0
   14.8105   10.3446    0.0000 C   0  0
   15.5227   11.5665    0.0000 O   0  0
   15.5227   10.7523    0.0000 C   0  0
   16.2445   10.3446    0.0000 O   0  0
   17.6557   10.3446    0.0000 C   0  0  2  0  0  0
   16.9518   10.7523    0.0000 C   0  0
   19.5732    8.5987    0.0000 O   0  0
   20.2797    6.7678    0.0000 O   0  0
   19.5125    7.1194    0.0000 P   0  0
   19.5125    7.9188    0.0000 O   0  0
   18.3511   10.7059    0.0000 C   0  0
   19.2247    6.3840    0.0000 O   0  5
   19.0422   10.3069    0.0000 O   0  0
   18.4195    6.9709    0.0000 O   0  0
   14.0995   10.7523    0.0000 C   0  0
   13.3882   10.3446    0.0000 C   0  0
   12.6768   10.7523    0.0000 C   0  0
   11.9656   10.3446    0.0000 C   0  0
   11.2543   10.7523    0.0000 C   0  0
   10.5430   10.3446    0.0000 C   0  0
    9.8318   10.7523    0.0000 C   0  0
    9.1205   10.3446    0.0000 C   0  0
    8.4092   10.7523    0.0000 C   0  0
    7.6980   10.3446    0.0000 C   0  0
    6.9866   10.7523    0.0000 C   0  0
    6.2753   10.3446    0.0000 C   0  0
    5.5641   10.7523    0.0000 C   0  0
   15.1130    9.2310    0.0000 C   0  0
   14.4018    9.6389    0.0000 C   0  0
   13.6904    9.2310    0.0000 C   0  0
   12.9791    9.6389    0.0000 C   0  0
   12.2679    9.2310    0.0000 C   0  0
   11.5566    9.6389    0.0000 C   0  0
   10.8454    9.2310    0.0000 C   0  0
   10.1341    9.6389    0.0000 C   0  0
    9.4228    9.2310    0.0000 C   0  0
    8.7115    9.6389    0.0000 C   0  0
    8.0002    9.2310    0.0000 C   0  0
    7.2889    9.6389    0.0000 C   0  0
    6.5777    9.2310    0.0000 C   0  0
   13.5354    7.3290    0.0000 C   0  0
   12.8241    6.9244    0.0000 C   0  0
   12.1128    7.3290    0.0000 C   0  0
   11.4015    6.9244    0.0000 C   0  0
   10.6902    7.3290    0.0000 C   0  0
    9.9790    6.9244    0.0000 C   0  0
    9.2677    7.3290    0.0000 C   0  0
    8.5564    6.9244    0.0000 C   0  0
    7.8452    7.3290    0.0000 C   0  0
    7.1339    6.9244    0.0000 C   0  0
    6.4225    7.3290    0.0000 C   0  0
    5.7113    6.9244    0.0000 C   0  0
    5.0000    7.3290    0.0000 C   0  0
   14.5490    5.8108    0.0000 C   0  0
   13.8377    6.2187    0.0000 C   0  0
   13.1263    5.8108    0.0000 C   0  0
   12.4151    6.2187    0.0000 C   0  0
   11.7038    5.8108    0.0000 C   0  0
   10.9925    6.2187    0.0000 C   0  0
   10.2813    5.8108    0.0000 C   0  0
    9.5700    5.8108    0.0000 C   0  0
    8.8587    6.2187    0.0000 C   0  0
    8.1474    5.8108    0.0000 C   0  0
    7.4361    6.2187    0.0000 C   0  0
    6.7248    5.8108    0.0000 C   0  0
    6.0136    6.2187    0.0000 C   0  0
    5.3023    5.8108    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  9 10  2  0
  8 10  1  0
 10 11  1  0
 13 14  2  0
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 35  1  1  0
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 50 51  1  0
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 76 77  1  0
 77 78  1  0
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 80 81  1  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  CHG  2   4  -1  34  -1
M  END
> <Source>
Internal

> <Source_Id>
26949

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP12010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
39019

> <Molecular_Formula>
C70H132O17P2

> <H_Count>
132

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1306.892881

$$$$

  SciTegic01210911002D

108107  0  0  0  0            999 V2000
   24.1128   10.2082    0.0000 P   0  0
   24.1128   10.9751    0.0000 O   0  0
   23.9149    9.4670    0.0000 O   0  0
   24.8539   10.0103    0.0000 O   0  5
   24.4551    8.9254    0.0000 C   0  0
   24.2589    8.1858    0.0000 C   0  0
   24.6423    7.5224    0.0000 C   0  0
   19.4623    6.1459    0.0000 C   0  0
   20.1273    5.0000    0.0000 O   0  0
   20.1273    5.7624    0.0000 C   0  0
   20.8013    6.1459    0.0000 O   0  0
   18.5097    6.8095    0.0000 C   0  0
   19.1747    7.9584    0.0000 O   0  0
   19.1747    7.1899    0.0000 C   0  0
   19.8579    6.8095    0.0000 O   0  0
   21.1880    6.8095    0.0000 C   0  0  2  0  0  0
   20.5230    7.1899    0.0000 C   0  0
   21.8499    7.1899    0.0000 C   0  0
   19.9923    9.3618    0.0000 C   0  0
   20.6663    8.2159    0.0000 O   0  0
   20.6663    8.9783    0.0000 C   0  0
   21.3358    9.3618    0.0000 O   0  0
   19.0396   10.0254    0.0000 C   0  0
   19.7092   11.1743    0.0000 O   0  0
   19.7092   10.4088    0.0000 C   0  0
   20.3879   10.0254    0.0000 O   0  0
   21.7149   10.0254    0.0000 C   0  0  2  0  0  0
   21.0530   10.4088    0.0000 C   0  0
   23.5179    8.3837    0.0000 O   0  0
   24.1822    6.6622    0.0000 O   0  0
   23.4607    6.9928    0.0000 P   0  0
   23.4607    7.7445    0.0000 O   0  0
   22.3687   10.3651    0.0000 C   0  0
   23.1902    6.3013    0.0000 O   0  5
   23.0186    9.9900    0.0000 O   0  0
   22.4331    6.8532    0.0000 O   0  0
   18.3709   10.4088    0.0000 C   0  0
   17.7021   10.0254    0.0000 C   0  0
   17.0334   10.4088    0.0000 C   0  0
   16.3646   10.0254    0.0000 C   0  0
   15.6958   10.4088    0.0000 C   0  0
   15.0270   10.0254    0.0000 C   0  0
   14.3582   10.4088    0.0000 C   0  0
   13.6894   10.0254    0.0000 C   0  0
   13.0206   10.4088    0.0000 C   0  0
   12.3518   10.0254    0.0000 C   0  0
   11.6830   10.4088    0.0000 C   0  0
   11.0142   10.4088    0.0000 C   0  0
   10.3454   10.0254    0.0000 C   0  0
    8.1566   10.4561    0.0000 C   0  0
    7.6060   10.1199    0.0000 C   0  0
    6.9372   10.5033    0.0000 C   0  0
    6.2683   10.1199    0.0000 C   0  0
    5.5995   10.5033    0.0000 C   0  0
   19.3240    8.9783    0.0000 C   0  0
   18.6552    9.3618    0.0000 C   0  0
   17.9864    8.9783    0.0000 C   0  0
   17.3176    9.3618    0.0000 C   0  0
   16.6488    8.9783    0.0000 C   0  0
   15.9800    9.3618    0.0000 C   0  0
   15.3113    8.9783    0.0000 C   0  0
   14.6424    9.3618    0.0000 C   0  0
   13.9736    8.9783    0.0000 C   0  0
   13.3048    9.3618    0.0000 C   0  0
   12.6360    8.9783    0.0000 C   0  0
   11.9672    8.9783    0.0000 C   0  0
   11.2985    9.3618    0.0000 C   0  0
   10.6297    8.9783    0.0000 C   0  0
    9.0859    8.8838    0.0000 C   0  0
    8.4171    9.2673    0.0000 C   0  0
    7.7483    8.8838    0.0000 C   0  0
    7.1977    9.3145    0.0000 C   0  0
    6.4107    8.8838    0.0000 C   0  0
   17.8405    7.1899    0.0000 C   0  0
   17.1718    6.8095    0.0000 C   0  0
   16.5030    7.1899    0.0000 C   0  0
   15.8342    6.8095    0.0000 C   0  0
   15.1654    7.1899    0.0000 C   0  0
   14.4966    6.8095    0.0000 C   0  0
   13.8278    7.1899    0.0000 C   0  0
   13.1590    6.8095    0.0000 C   0  0
   12.4902    7.1899    0.0000 C   0  0
   11.8214    6.8095    0.0000 C   0  0
   11.1526    7.1899    0.0000 C   0  0
   10.4838    7.1899    0.0000 C   0  0
    9.8150    6.8095    0.0000 C   0  0
    9.1462    7.1899    0.0000 C   0  0
    8.4944    6.7385    0.0000 C   0  0
    7.8256    7.1189    0.0000 C   0  0
    7.1568    6.7385    0.0000 C   0  0
    6.4880    7.1189    0.0000 C   0  0
    5.8192    6.7385    0.0000 C   0  0
   18.7936    5.7624    0.0000 C   0  0
   18.1248    6.1459    0.0000 C   0  0
   17.4560    5.7624    0.0000 C   0  0
   16.7872    6.1459    0.0000 C   0  0
   16.1184    5.7624    0.0000 C   0  0
   15.4497    6.1459    0.0000 C   0  0
   14.7809    5.7624    0.0000 C   0  0
   14.1120    5.7624    0.0000 C   0  0
   13.4432    6.1459    0.0000 C   0  0
   12.7744    5.7624    0.0000 C   0  0
   12.1056    6.1459    0.0000 C   0  0
   11.4369    5.7624    0.0000 C   0  0
    5.0000    7.2115    0.0000 C   0  0
    9.8105    9.4512    0.0000 C   0  0
    9.5263   10.4983    0.0000 C   0  0
    8.8254   10.0727    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
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 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 88 89  1  0
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  8 93  1  0
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 99100  2  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
 87 88  1  0
 92105  1  0
 68106  1  0
106 69  1  0
 49107  1  0
107108  1  0
 50108  1  0
M  CHG  2   4  -1  34  -1
M  END
> <Source>
Internal

> <Source_Id>
26950

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMGP12010005"

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
39020

> <Molecular_Formula>
C89H164O17P2

> <H_Count>
164

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1567.143281

$$$$

  SciTegic01210911002D

 53 54  0  0  0  0            999 V2000
    6.2651    6.8233    0.0000 C   0  0
    6.9027    7.1920    0.0000 C   0  0
    7.5403    6.8233    0.0000 C   0  0
    8.1779    7.1920    0.0000 C   0  0
    8.8156    6.8233    0.0000 C   0  0
    9.4532    7.1920    0.0000 C   0  0
   10.0909    6.8233    0.0000 C   0  0
   10.7286    7.1920    0.0000 C   0  0
   11.3662    6.8233    0.0000 C   0  0
   12.0038    7.1920    0.0000 C   0  0
   12.6414    6.8233    0.0000 C   0  0
   13.2791    7.1920    0.0000 C   0  0
   13.9167    6.8233    0.0000 C   0  0
   14.5543    7.1920    0.0000 C   0  0
   15.1920    6.8233    0.0000 C   0  0
   15.8297    7.1920    0.0000 C   0  0
   16.4673    6.8233    0.0000 C   0  0
   17.1049    7.1920    0.0000 C   0  0
   17.7426    6.8233    0.0000 C   0  0
   18.3802    7.1920    0.0000 C   0  0
    8.1779    7.9295    0.0000 C   0  0
   10.7286    7.9295    0.0000 C   0  0
   13.9167    6.0858    0.0000 C   0  0
   16.4673    6.0858    0.0000 C   0  0
    5.6325    7.1869    0.0000 C   0  0
    5.0000    6.8233    0.0000 C   0  0
    5.0000    6.0935    0.0000 C   0  0
    5.6325    5.7273    0.0000 C   0  0
    6.2651    6.0935    0.0000 C   0  0
   19.0127    6.8284    0.0000 C   0  0
   19.6401    7.1920    0.0000 C   0  0
    6.8950    5.7298    0.0000 C   0  0
    5.0026    7.5505    0.0000 C   0  0
    6.2625    7.5505    0.0000 C   0  0
   19.0127    6.1011    0.0000 C   0  0
   20.2700    6.8284    0.0000 C   0  0
   20.9000    7.1920    0.0000 C   0  0
   21.5300    6.8284    0.0000 C   0  0
   22.1600    7.1920    0.0000 C   0  0
   22.1600    6.4648    0.0000 C   0  0
    5.6325    5.0000    0.0000 O   0  0
   24.6033    5.9960    0.0000 C   0  0  2  0  0  0
   24.2134    5.3205    0.0000 C   0  0  2  0  0  0
   23.4589    5.5183    0.0000 O   0  0
   22.7091    5.3037    0.0000 C   0  0  2  0  0  0
   23.0989    5.9792    0.0000 C   0  0
   23.8534    5.7817    0.0000 C   0  0
   25.0000    5.8896    0.0000 O   0  0
   22.6571    5.8609    0.0000 O   0  0
   24.6002    5.4242    0.0000 C   0  0
   24.8439    5.2834    0.0000 O   0  0
   24.1941    6.1223    0.0000 O   0  0
   22.0447    5.4818    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
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 28 29  1  0
 29  1  2  0
 30 20  2  0
 30 31  1  0
 29 32  1  0
 25 33  1  0
 25 34  1  0
 30 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 28 41  2  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 42 48  1  0
 42 43  1  1
 45 44  1  1
 43 44  1  1
 46 49  1  0
 43 50  1  0
 50 51  1  0
 47 52  1  0
 45 53  1  0
 38 53  1  0
M  END
> <Source>
Internal

> <Source_Id>
27120

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMPR01070173"

> <Canonical_Smiles>
C\C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C)/C)\CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
39021

> <Molecular_Formula>
C46H66O7

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.480855

$$$$

  SciTegic01210911002D

 48 49  0  0  0  0            999 V2000
    6.4004    6.2132    0.0000 C   0  0
    7.1004    6.6178    0.0000 C   0  0
    7.8008    6.2138    0.0000 C   0  0
    8.5007    6.6184    0.0000 C   0  0
    9.2012    6.2145    0.0000 C   0  0
    9.9011    6.6192    0.0000 C   0  0
   10.6015    6.2152    0.0000 C   0  0
   11.3015    6.6198    0.0000 C   0  0
   12.0019    6.2159    0.0000 C   0  0
   12.7019    6.6205    0.0000 C   0  0
   13.4023    6.2166    0.0000 C   0  0
   14.1023    6.6212    0.0000 C   0  0
   14.8027    6.2173    0.0000 C   0  0
   15.5027    6.6219    0.0000 C   0  0
   16.2030    6.2180    0.0000 C   0  0
   16.9031    6.6226    0.0000 C   0  0
   17.6034    6.2187    0.0000 C   0  0
   18.3034    6.6234    0.0000 C   0  0
   19.0038    6.2193    0.0000 C   0  0
   19.7039    6.6239    0.0000 C   0  0
    8.5003    7.4269    0.0000 C   0  0
   11.3011    7.4283    0.0000 C   0  0
   14.8031    5.4088    0.0000 C   0  0
   17.6039    5.4102    0.0000 C   0  0
    5.6999    6.6170    0.0000 C   0  0
    5.0000    6.2125    0.0000 C   0  0
    5.0004    5.4039    0.0000 C   0  0
    5.7008    5.0000    0.0000 C   0  0
    6.4008    5.4046    0.0000 C   0  0
   20.4042    6.2201    0.0000 C   0  0
    7.1012    5.0007    0.0000 C   0  0
    6.1039    7.3175    0.0000 C   0  0
    5.2954    7.3171    0.0000 C   0  0
   20.4046    5.4115    0.0000 C   0  0
   21.1042    6.6246    0.0000 C   0  0
   21.1038    7.4332    0.0000 O   0  0
   21.8046    6.2208    0.0000 O   0  0
   24.5645    6.8049    0.0000 C   0  0  2  0  0  0
   24.1366    6.0635    0.0000 C   0  0  2  0  0  0
   23.3083    6.2805    0.0000 O   0  0
   22.4853    6.0450    0.0000 C   0  0  2  0  0  0
   22.9132    6.7866    0.0000 C   0  0
   23.7415    6.5698    0.0000 C   0  0
   25.0000    6.6883    0.0000 O   0  0
   22.4282    6.6567    0.0000 O   0  0
   24.5611    6.1773    0.0000 C   0  0
   24.8286    6.0228    0.0000 O   0  0
   24.1154    6.9436    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  4 21  1  0
  8 22  1  0
 13 23  1  0
 17 24  1  0
 25  1  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  2  0
 30 20  2  0
 29 31  1  0
 25 32  1  0
 25 33  1  0
 30 34  1  0
 30 35  1  0
 35 36  2  0
 35 37  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 38 44  1  0
 38 39  1  1
 41 40  1  1
 39 40  1  1
 42 45  1  0
 39 46  1  0
 46 47  1  0
 43 48  1  0
 37 41  1  0
M  END
> <Source>
Internal

> <Source_Id>
27149

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMPR01070207"

> <Canonical_Smiles>
C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O

> <MMDid>
39022

> <Molecular_Formula>
C41H56O7

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.402605

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   18.7399    5.6836    0.0000 O   0  5
   18.0001    5.9850    0.0000 P   0  0
   17.6420    5.3643    0.0000 O   0  0
   18.0001    6.7248    0.0000 O   0  0
   16.9361    5.7023    0.0000 O   0  0
   16.2340    6.1064    0.0000 C   0  0
   15.5318    5.7023    0.0000 C   0  0  1  0  0  0
   14.8297    6.1064    0.0000 C   0  0  1  0  0  0
   14.1276    5.7023    0.0000 C   0  0
   13.4254    6.1064    0.0000 C   0  0
   15.1260    5.0000    0.0000 N   0  0
   12.7233    5.7023    0.0000 C   0  0
   12.0212    6.1064    0.0000 C   0  0
   11.3190    5.7023    0.0000 C   0  0
   10.6169    6.1064    0.0000 C   0  0
    9.9148    5.7023    0.0000 C   0  0
    9.2128    6.1064    0.0000 C   0  0
    8.5105    5.7023    0.0000 C   0  0
    7.8085    6.1064    0.0000 C   0  0
    7.1062    5.7023    0.0000 C   0  0
    6.4042    6.1064    0.0000 C   0  0
    5.7020    5.7023    0.0000 C   0  0
    5.0000    6.1080    0.0000 C   0  0
   15.2356    6.8095    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 11  1  6
  8 24  1  1
  5  2  1  0
M  CHG  1   1  -1
M  END
> <Source>
Internal

> <Source_Id>
27256

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMSP01040004"

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)[O-]

> <MMDid>
39023

> <Molecular_Formula>
C17H35NO5P

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
364.224737

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   18.7399    5.6836    0.0000 O   0  5
   18.0001    5.9850    0.0000 P   0  0
   17.6420    5.3643    0.0000 O   0  0
   18.0001    6.7248    0.0000 O   0  0
   16.9360    5.7023    0.0000 O   0  0
   16.2340    6.1064    0.0000 C   0  0
   15.5318    5.7023    0.0000 C   0  0  1  0  0  0
   14.8297    6.1064    0.0000 C   0  0  1  0  0  0
   14.1275    5.7023    0.0000 C   0  0
   13.4254    6.1064    0.0000 C   0  0
   15.1260    5.0000    0.0000 N   0  0
   12.7233    5.7023    0.0000 C   0  0
   12.0212    6.1064    0.0000 C   0  0
   11.3190    5.7023    0.0000 C   0  0
   10.6169    6.1064    0.0000 C   0  0
    9.9148    5.7023    0.0000 C   0  0
    9.2128    6.1064    0.0000 C   0  0
    8.5105    5.7023    0.0000 C   0  0
    7.8085    6.1064    0.0000 C   0  0
    7.1062    5.7023    0.0000 C   0  0
    6.4042    6.1064    0.0000 C   0  0
    5.7020    5.7023    0.0000 C   0  0
    5.0000    6.1080    0.0000 C   0  0
   15.2356    6.8095    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 11  1  6
  8 24  1  1
  5  2  1  0
M  CHG  1   1  -1
M  END
> <Source>
Internal

> <Source_Id>
27257

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMSP01040005"

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)[O-]

> <MMDid>
39024

> <Molecular_Formula>
C17H37NO5P

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
366.240387

$$$$

  SciTegic01210911002D

 38 37  0  0  0  0            999 V2000
   19.1300    6.8371    0.0000 O   0  5
   18.4129    7.1292    0.0000 P   0  0
   18.0659    6.5275    0.0000 O   0  0
   17.2515    6.8502    0.0000 O   0  0
   16.5710    7.2421    0.0000 C   0  0
   15.8904    6.8502    0.0000 C   0  0  1  0  0  0
   15.2096    7.2421    0.0000 C   0  0  1  0  0  0
   14.5291    6.8502    0.0000 C   0  0
   13.8483    7.2421    0.0000 C   0  0
   15.4968    6.1696    0.0000 N   0  0
   13.1677    6.8502    0.0000 C   0  0
   12.4871    7.2421    0.0000 C   0  0
   11.8064    6.8502    0.0000 C   0  0
   11.1258    7.2421    0.0000 C   0  0
   10.4451    6.8502    0.0000 C   0  0
    9.7645    7.2421    0.0000 C   0  0
    9.0839    6.8502    0.0000 C   0  0
    8.4032    7.2421    0.0000 C   0  0
    7.7225    6.8502    0.0000 C   0  0
    7.0419    7.2421    0.0000 C   0  0
    6.3613    6.8502    0.0000 C   0  0
    5.6807    7.2436    0.0000 C   0  0
    5.0000    6.8502    0.0000 C   0  0
   15.6030    7.9233    0.0000 O   0  0
   14.8106    5.7646    0.0000 C   0  0
   14.0492    6.2041    0.0000 C   0  0
   13.2877    5.7646    0.0000 C   0  0
   12.5262    6.2041    0.0000 C   0  0
   11.7648    5.7646    0.0000 C   0  0
   11.0033    6.2041    0.0000 C   0  0
   10.2419    5.7646    0.0000 C   0  0
    9.4804    6.2041    0.0000 C   0  0
    8.7190    5.7646    0.0000 C   0  0
    7.9575    6.2041    0.0000 C   0  0
    7.1961    5.7646    0.0000 C   0  0
    6.4346    6.2041    0.0000 C   0  0
   14.8106    5.0000    0.0000 O   0  0
   18.4129    7.8813    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6 10  1  6
  7 24  1  1
 10 25  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 25 37  2  0
  4  2  1  0
  2 38  2  0
M  CHG  1   1  -1
M  END
> <Source>
Internal

> <Source_Id>
27336

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"LMSP02050001"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)[O-])NC(=O)CCCCCCCCCCC

> <MMDid>
39025

> <Molecular_Formula>
C30H59NO6P

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
560.407452

$$$$

  SciTegic01210911002D

 58 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 19 25  2  0
 10 26  1  0
 20 26  2  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
 19 29  1  0
 14 30  2  0
 20 30  1  0
 13 31  1  0
 21 31  2  0
 15 32  2  0
 22 32  1  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  1  0
 14 35  1  0
 15 36  1  0
 11 37  1  0
 12 38  1  0
 21 39  1  0
 23 39  1  0
 36 39  2  0
 22 40  2  0
 24 40  1  0
 35 40  1  0
 27 41  1  0
 28 42  1  0
 27 43  1  0
 28 44  1  0
  7 45  1  0
 41 45  1  0
  8 46  1  0
 42 46  2  0
 29 47  1  0
 33 47  1  0
 30 48  1  0
 34 48  2  0
 31 49  1  0
 36 49  1  0
 32 50  1  0
 35 50  2  0
 37 51  2  0
 37 52  1  0
 38 53  2  0
 38 54  1  0
 41 55  2  0
 42 56  1  0
 17 57  1  0
 23 57  1  0
 18 58  1  0
 24 58  1  0
M  CHG  2  45  -1  52  -1
M  END
> <Source_Id>
28896

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ferricytochrome c"

> <Canonical_Smiles>
C[N-]C(=O)C(N)CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=C5C(C)SCC(N)C(=NC)O)C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)[O-]

> <MMDid>
39026

> <Molecular_Formula>
C42H52N8O6S2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
828.344026

$$$$

  SciTegic01210911002D

108117  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
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 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  1  0
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 35 50  1  0
 33 51  1  0
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 89 90  1  0
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 98101  1  0
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100105  1  1
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 97107  1  1
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100108  1  0
M  CHG  2  63   1  64   1
M  RAD  1  91   3
M  END
> <Source_Id>
28925

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cobamide coenzyme"

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)OP(=O)(O)O[C@H]6[
C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@@H]%11O[C@H]([CH])[C@@H](O)[C@H]%11O

> <MMDid>
39027

> <Molecular_Formula>
C72H103N18O17P

> <H_Count>
103

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1522.749722

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
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 39 70  1  0
 38 71  2  0
 55 71  1  0
 42 72  1  0
 50 72  2  0
 54 73  1  0
 56 73  1  1
 51 74  2  0
 62 74  1  0
 28 75  1  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  2  63   1  64   1
M  END
> <Source_Id>
29029

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cob(II)alamin"

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)OP(=O)(O)O[C@H]6[
C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
39028

> <Molecular_Formula>
C62H92N13O14P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1273.663532

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  8 10  1  0
  9 11  1  0
  2 16  1  0
  3 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  1  0
 19 22  1  0
  9 23  1  0
 20 23  2  0
 12 24  2  0
 16 24  1  0
 14 25  2  0
 17 25  1  0
 13 26  2  0
 18 26  1  0
 12 27  1  0
 19 27  2  0
 13 28  1  0
 20 28  1  0
 14 29  1  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 15 31  2  0
 23 31  1  0
 10 32  1  0
 11 33  1  0
 24 34  1  0
 25 34  1  0
 26 35  1  0
 29 35  2  0
 27 36  1  0
 30 36  1  0
 28 37  2  0
 31 37  1  0
 32 38  2  0
 32 39  1  0
 33 40  2  0
 33 41  1  0
M  CHG  2  34  -1  39  -1
M  END
> <Source_Id>
29094

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ferricytochrome"

> <Canonical_Smiles>
CC1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[n-]2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)[O-])c3C

> <MMDid>
39029

> <Molecular_Formula>
C33H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
548.241258

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  CHG  3  16   1  17  -1  18  -1
M  END
> <Source_Id>
29120

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiamin monophosphate"

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)C(=N)N1

> <MMDid>
39030

> <Molecular_Formula>
C12H16N4O4PS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
343.06244

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
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 22 46  1  0
 24 47  1  0
 25 48  1  0
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 35 50  1  0
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 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  1
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  3  63   1  64   1  75   1
M  END
> <Source_Id>
29458

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylcobalamin"

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@@H]4CCC(=[NH2+])O)C(C)(C)[C@@H]3CCC(=[NH2+])O)C)OP(=O)(O)O[C@H]6[
C@@H](O)[C@H](O[C@@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
39031

> <Molecular_Formula>
C62H93N13O14P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
1274.671906

$$$$

  SciTegic01210911002D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
  1 21  1  0
  2 22  1  0
 23  9  1  1
 24 10  1  1
 25 11  1  1
 26 17  1  1
 18 27  2  0
 23 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 21 36  2  0
 24 36  1  0
 22 37  2  0
 25 37  1  0
 21 38  1  0
 22 39  1  0
 26 40  1  0
  3 41  1  0
  4 41  1  0
 24 41  1  0
 28 41  1  0
 42  5  1  1
 16 42  1  0
 26 42  1  0
 38 42  1  0
 43  6  1  1
 19 43  1  0
 23 43  1  0
 39 43  1  0
 44  7  1  1
 20 44  1  0
 25 44  1  0
 45  8  1  1
 40 45  1  0
 44 45  1  0
 29 46  1  0
 30 47  2  0
 27 48  1  0
 39 48  2  0
 28 49  2  0
 36 49  1  0
 38 50  2  0
 40 50  1  0
 37 51  1  0
 45 51  1  0
 29 52  2  0
 30 53  1  0
 31 54  2  0
 31 55  1  0
 32 56  2  0
 32 57  1  0
 33 58  2  0
 33 59  1  0
 34 60  2  0
 34 61  1  0
 35 62  2  0
 35 63  1  0
M  CHG  1  46  -1
M  END
> <Source_Id>
29461

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cob(I)yrinate a,c diamide"

> <Canonical_Smiles>
CC1=C2N[C@@](C)(C3N=C(C(=C4N=C(C=C5N=C1[C@@](C)(CC(=O)[NH-])[C@H]5CCC(=O)O)C(C)(C)[C@H]4CCC(=O)O)C)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)O)[C@@](C)(CC(=N)O)[C@H]2CCC(=O)O

> <MMDid>
39032

> <Molecular_Formula>
C45H61N6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
877.4342

$$$$

  SciTegic01210911002D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 17 26  1  0
 18 27  1  0
 23 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 21 36  1  0
 24 36  1  0
 22 37  1  0
 25 37  1  0
 21 38  1  0
 22 39  2  0
 26 40  1  0
  3 41  1  0
  4 41  1  0
 24 41  1  0
 28 41  1  0
  5 42  1  0
 16 42  1  0
 26 42  1  0
 38 42  1  0
  6 43  1  0
 19 43  1  0
 23 43  1  0
 39 43  1  0
  7 44  1  0
 20 44  1  0
 25 44  1  0
  8 45  1  0
 40 45  1  0
 44 45  1  0
 29 46  1  0
 30 47  1  0
 27 48  2  0
 39 48  1  0
 28 49  2  0
 36 49  1  0
 38 50  2  0
 40 50  1  0
 37 51  2  0
 45 51  1  0
 29 52  2  0
 30 53  2  0
 31 54  1  0
 31 55  2  0
 32 56  1  0
 32 57  2  0
 33 58  1  0
 33 59  2  0
 34 60  1  0
 34 61  2  0
 35 62  1  0
 35 63  2  0
M  END
> <Source_Id>
29462

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adenosyl cobyrinate a,c diamide"

> <Canonical_Smiles>
CC1C2N=C(CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(=O)O)C5CC(=O)O)C(C)(CC(=O)N)C4CCC(=O)O)C(C)(CC(=O)N)C3CCC(=O)O)C(C)(C)C2CCC(=O)O

> <MMDid>
39033

> <Molecular_Formula>
C45H64N6O12

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
880.458224

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  3  35  -1  40  -1  42  -1
M  END
> <Source_Id>
30220

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Protoheme"

> <Canonical_Smiles>
CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)[O-]

> <MMDid>
39034

> <Molecular_Formula>
C34H31N4O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
559.232884

$$$$

  SciTegic01210911002D

108117  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  0
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 94 91  1  1
 94 96  1  0
 96 97  1  0
 95 98  2  0
 95 99  1  0
 97100  1  0
 98101  1  0
 92102  2  0
 98102  1  0
 92103  1  0
 99103  2  0
 93104  2  0
 95104  1  0
 93105  1  0
 99105  1  0
100105  1  1
 96106  1  1
 97107  1  1
 94108  1  0
100108  1  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  91  -1
M  RAD  1  91   1
M  END
> <Source_Id>
30280

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cobamamide (JAN/INN)"

> <Canonical_Smiles>
CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]
6CO)[n+]7c[nH]c8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@H]%11O[C@@H]([C-])[C@H](O)[C@@H]%11O

> <MMDid>
39035

> <Molecular_Formula>
C72H98N18O17P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1517.707852

$$$$

  SciTegic01210911002D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  2  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
 12 17  1  0
  2 25  1  0
 18 25  1  0
 19 25  2  0
 26  3  1  1
 18 26  1  0
 20 26  1  0
  4 27  1  0
 21 27  2  0
 28  5  1  1
 22 28  1  0
 29  6  1  1
 15 30  1  0
 30 21  1  1
 23 30  1  0
 31 13  1  1
 19 31  1  0
 32 14  1  1
 16 33  1  0
 24 34  1  0
 29 34  1  0
 24 35  1  0
 31 35  1  0
 23 36  1  0
 33 36  1  0
 20 37  1  0
 22 38  1  0
 39 27  1  1
 29 39  1  0
 37 40  1  0
 38 40  1  0
 41 42  1  0
 32 43  1  0
 28 44  1  0
 41 44  1  0
 17 45  1  0
 32 45  1  0
 42 45  1  0
 33 46  1  1
 34 47  1  1
 35 48  2  0
 41 49  2  0
 42 50  2  0
 43 51  2  0
 44 52  1  1
  7 53  1  0
 36 53  1  1
  8 54  1  0
 37 54  1  1
  9 55  1  0
 38 55  1  1
 39 56  1  0
 43 56  1  0
 40 57  1  1
 44 57  1  0
M  END
> <Source_Id>
30301

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tacrolimus hydrate (JAN)"

> <Canonical_Smiles>
CO[C@H]1C[C@H](CC[C@@H]1O)\C=C(/C)\[C@@H]2OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@@H](C[C@H](C)C\C(=C\[C@H](CC=C)C(=O)C[C@@H](O)[C@@H]2C)\C)OC)[C@@H](C[C@@H]4C)OC

> <MMDid>
39036

> <Molecular_Formula>
C44H69NO12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.481979

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
  6 16  1  0
  7 17  1  0
  1 19  2  0
 10 19  1  0
 20  2  1  1
  8 20  1  0
  9 21  1  0
 11 21  2  0
 12 22  2  0
 18 22  1  0
 19 22  1  0
 13 23  1  0
 18 23  1  0
 24 14  1  1
 20 24  1  0
 25 15  1  1
 21 25  1  0
  3 26  1  0
  4 26  1  0
 16 26  1  0
 27  5  1  1
 17 27  1  0
 24 27  1  0
 25 27  1  0
 23 28  1  1
 26 29  1  0
M  END
> <Source_Id>
30305

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcifediol (USP/INN)"

> <Canonical_Smiles>
C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C

> <MMDid>
39037

> <Molecular_Formula>
C27H44O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.33413

$$$$

  SciTegic01210911002D

 92 98  0  0  0  0            999 V2000
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 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  0
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 91 92  3  0
M  CHG  3  75   1  77  -1  78  -1
M  RAD  1  91   1
M  END
> <Source_Id>
30328

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyanocobalamin (JP15/USP/INN)"

> <Canonical_Smiles>
CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]6CO
)[n+]7c[nH]c8cc(C)c(C)cc78.N#[C]

> <MMDid>
39038

> <Molecular_Formula>
C63H89N14O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1296.641484

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  1
  6  8  2  0
  6  9  1  0
  1 10  1  0
  2 10  1  0
  4 10  1  0
M  CHG  2   9  -1  10   1
M  END
> <Source_Id>
30334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylmethionine sulfonium chloride (JAN)"

> <Canonical_Smiles>
C[S+](C)CC[C@@H](N)C(=O)[O-]

> <MMDid>
39039

> <Molecular_Formula>
C6H13NO2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.0667

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  1
M  END
> <Source_Id>
30335

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Octopamine hydrochloride (JAN)"

> <Canonical_Smiles>
NC[C@@H](O)c1ccc(O)cc1

> <MMDid>
39040

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  1  0
  3  7  1  0
  4  9  1  0
  8 10  1  0
 14  1  1  1
  8 14  1  0
 12 14  1  0
  2 15  1  0
 11 15  1  0
 13 15  1  0
  5 16  1  0
 11 16  1  0
  6 17  1  0
 12 18  1  0
  7 19  2  0
 16 20  2  0
 19 20  1  0
 17 21  1  0
 18 22  1  1
 23 24  2  0
 23 25  1  0
  9 26  1  0
 23 26  1  0
 13 27  1  0
 20 27  1  0
 17 28  1  0
 10 29  1  0
 18 29  1  0
 21 29  1  0
 21 30  2  0
 22 31  2  0
 22 32  1  0
 19 35  1  0
 28 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
30338

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Argatroban hydrate (JAN)"

> <Canonical_Smiles>
C[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3CC(C)CNc23

> <MMDid>
39041

> <Molecular_Formula>
C23H36N6O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.24679

$$$$

  SciTegic01210911002D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  8  1  1  1
  2  9  1  0
  4  9  2  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  4 12  1  0
 11 12  2  0
  5 13  1  0
  6 14  2  0
 15  7  1  1
 13 16  2  0
 14 16  1  0
  8 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  9 24  1  0
 19 25  1  0
 24 25  2  0
 22 26  1  0
 23 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  1
 18 33  1  1
 19 34  2  0
 20 35  1  1
 21 36  1  1
 22 37  1  1
 23 38  1  1
  7 39  1  0
 26 39  1  1
  8 40  1  0
 26 40  1  0
 14 41  1  0
 24 41  1  0
 15 42  1  0
 27 42  1  0
 25 43  1  0
 27 43  1  1
M  END
> <Source_Id>
30345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rutin hydrate (JAN)"

> <Canonical_Smiles>
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
39042

> <Molecular_Formula>
C27H30O16

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.15339

$$$$

  SciTegic01210911002D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
M  END
> <Source_Id>
30347

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Codeine (USP)"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
39043

> <Molecular_Formula>
C18H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.152144

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 12 10  1  1
 13 14  1  1
  9 15  1  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 12 17  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 21  1  1  1
  7 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 14 24  1  1
  8 25  1  0
 15 26  2  0
 16 27  1  0
 17 28  1  1
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  END
> <Source_Id>
30357

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxytetracycline (JAN/USP/INN)"

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2[C@H](O)[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
39044

> <Molecular_Formula>
C22H24N2O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.148183

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 12 13  1  0
 11 14  1  0
  1 17  1  0
  2 17  1  0
  9 17  2  0
 18  3  1  1
  4 19  1  0
 10 20  1  0
 21 11  1  1
 18 21  1  0
 22 15  1  1
 12 23  1  0
 18 23  1  0
 15 24  1  0
 16 25  1  0
 20 26  2  0
 22 26  1  0
 25 26  1  0
 27 24  1  1
 20 28  1  0
 29  5  1  1
 13 29  1  0
 21 29  1  0
 27 29  1  0
 30  6  1  1
 14 30  1  0
 27 30  1  0
 31  7  1  1
 16 31  1  0
 22 31  1  0
 30 31  1  0
 19 32  2  0
 23 33  1  1
 24 34  1  1
 28 35  2  0
 28 36  1  0
 19 37  1  0
 25 37  1  1
M  CHG  1  36  -1
M  END
> <Source_Id>
30363

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium fusidate (JP15)"

> <Canonical_Smiles>
C[C@H]1[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]3(C)[C@@H]2[C@@H](O)C[C@@H]4\C(=C(/CCC=C(C)C)\C(=O)[O-])\[C@@H](C[C@]34C)OC(=O)C

> <MMDid>
39045

> <Molecular_Formula>
C31H47O6

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
515.336716

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 17 18  2  0
 17 19  1  0
 16 21  2  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
 14 23  1  0
 18 23  1  0
 20 23  1  0
 15 24  1  0
 19 24  1  0
 20 24  1  0
 19 25  2  0
 20 26  2  0
M  END
> <Source_Id>
30375

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminophylline (USP/INN)"

> <Canonical_Smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O.CN3C(=O)N(C)c4[nH]cnc4C3=O

> <MMDid>
39046

> <Molecular_Formula>
C14H16N8O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.129452

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
 26 27  1  0
 26 29  2  0
 28 30  1  0
 31 28  1  1
 29 32  1  0
 32 33  1  0
 30 34  1  0
 31 34  1  0
 32 34  1  0
 27 35  1  0
 30 36  2  0
 33 37  2  0
 33 38  1  0
 29 39  1  0
 31 39  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
30378

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amoxicillin - potassium clavulanate combination"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc([O-])cc3)C(=O)N2[C@@H]1C(=O)O.OC\C=C\4/O[C@H]5CC(=O)N5C4C(=O)O

> <MMDid>
39047

> <Molecular_Formula>
C24H27N4O10S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
563.144243

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
  5 19  1  0
  6 19  1  0
  7 20  1  0
 11 20  1  1
  8 21  1  0
 12 21  1  1
  9 22  1  0
 13 22  1  1
 10 23  1  0
 14 23  1  0
 14 24  1  1
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 31  1  0
 30 31  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
30384

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Auranofin (JAN/USAN/INN)"

> <Canonical_Smiles>
CCP(CC)CC.CC(=O)OC[C@@H]1O[C@H]([S-])[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

> <MMDid>
39048

> <Molecular_Formula>
C20H34O9PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
481.165569

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  1 10  1  0
  5 10  1  0
  9 10  1  0
 10 12  1  0
 11 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 17 18  2  0
 17 21  1  0
 19 21  1  0
 20 21  2  0
 19 22  1  0
 18 23  1  0
 20 24  1  0
 23 24  2  0
 22 25  1  0
 22 26  1  1
 23 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
M  END
> <Source_Id>
30398

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbidopa hydrate - levodopa mixt"

> <Canonical_Smiles>
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O.N[C@H](Cc2ccc(O)c(O)c2)C(=O)O

> <MMDid>
39049

> <Molecular_Formula>
C19H25N3O8

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.164167

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  6  1  0
  4  6  1  0
  1  7  1  0
  7  9  2  0
  7 10  1  0
  8 10  2  0
  2 11  1  0
  3 11  1  0
  8 11  1  0
  4 12  1  0
  8 13  1  0
  5 17  1  0
  6 17  1  0
  5 18  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
M  END
> <Source_Id>
30415

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cidofovir (USAN/INN)"

> <Canonical_Smiles>
OCC(CN1C=CC(=N)N=C1O)OCP(=O)(O)O

> <MMDid>
39050

> <Molecular_Formula>
C8H14N3O6P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.062024

$$$$

  SciTegic01210911002D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 29  1  0
 19 29  1  0
 25 29  1  0
 28 29  1  0
 20 30  1  0
 24 30  1  0
 26 30  1  0
 27 30  1  0
 24 31  3  0
 21 32  1  0
 22 32  1  0
 23 32  1  0
 28 33  2  0
  2 34  1  0
 28 34  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 40  2  0
 41 42  1  0
 39 46  2  0
 40 46  1  0
 47 41  1  1
 43 47  1  0
 48 42  1  1
 44 48  1  0
 43 49  1  0
 44 49  1  0
 45 50  1  0
 46 50  1  0
 50 51  1  0
 35 52  1  0
 47 52  1  0
 48 52  1  0
 45 53  1  0
 51 54  2  0
 49 55  1  1
 51 55  1  0
 56 60  1  0
 57 60  1  0
 58 60  2  0
 59 60  2  0
M  END
> <Source_Id>
30435

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diphenoxylate-atropine"

> <Canonical_Smiles>
CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4.CN5[C@@H]6CC[C@H]5C[C@H](C6)OC(=O)C(CO)c7ccccc7.OS(=O)(=O)O

> <MMDid>
39051

> <Molecular_Formula>
C47H57N3O9S

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.381553

$$$$

  SciTegic01210911002D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
30438

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Divalproex sodium (USP)"

> <Canonical_Smiles>
CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-]

> <MMDid>
39052

> <Molecular_Formula>
C16H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
287.221686

$$$$

  SciTegic01210911002D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 14 26  1  0
 19 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
M  CHG  1  23  -1
M  END
> <Source_Id>
30439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dioctyl sodium sulfosuccinate (JAN)"

> <Canonical_Smiles>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <MMDid>
39053

> <Molecular_Formula>
C20H37O7S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
421.225452

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  2  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
30445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Estrone sodium sulfate"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@H]1CCC2=O

> <MMDid>
39054

> <Molecular_Formula>
C18H21O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.110422

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  4 10  1  0
  5 10  1  0
  6 10  2  0
  2 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
M  CHG  2   4  -1   5  -1
M  END
> <Source_Id>
30447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etidronate disodium (JP15/USP)"

> <Canonical_Smiles>
CC(O)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
39055

> <Molecular_Formula>
C2H6O7P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
203.957781

$$$$

  SciTegic01210911002D

 62 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5 12  1  0
  7 12  1  0
 13  8  1  1
 14  9  1  1
 13 14  1  0
  7 15  2  0
  8 16  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  9  1  1
 20 13  1  1
 17 20  1  0
  1 21  1  0
  2 21  1  0
 22  3  1  1
  6 22  1  0
 15 22  1  0
 20 22  1  0
 23  4  1  1
 10 23  1  0
 14 23  1  0
 24 18  1  1
 19 24  1  0
 23 24  1  0
 16 25  1  1
 11 26  1  0
 12 27  2  0
 17 28  1  1
 18 29  2  0
 19 30  1  0
 21 30  1  0
 21 31  1  0
 24 31  1  0
 36 37  2  0
 36 43  1  0
 38 43  1  0
 44 39  1  1
 45 40  1  1
 44 45  1  0
 38 46  2  0
 39 47  1  0
 46 47  1  0
 41 48  1  0
 42 49  1  0
 50 40  1  1
 51 44  1  1
 48 51  1  0
 32 52  1  0
 33 52  1  0
 53 34  1  1
 37 53  1  0
 46 53  1  0
 51 53  1  0
 54 35  1  1
 41 54  1  0
 45 54  1  0
 55 49  1  1
 50 55  1  0
 54 55  1  0
 47 56  1  1
 42 57  1  0
 43 58  2  0
 48 59  1  1
 49 60  2  0
 50 61  1  0
 52 61  1  0
 52 62  1  0
 55 62  1  0
M  END
> <Source_Id>
30456

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flunisolide (JAN/USP)"

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO.CC6(C)O[C@H]7C[C@@H]8[C@H]9C[C@@H](F)C%10=CC(=O)C=C[C@]%10(C)[C@@H]9[C@H](O)C[C@]8(C)[C@@]7(O6)C(=O)C
O

> <MMDid>
39056

> <Molecular_Formula>
C48H62F2O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
0

> <O_Count>
12

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.4209364

$$$$

  SciTegic01210911002D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
 10 13  1  1
 11 14  1  0
 12 15  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
  9 24  1  0
 26 27  1  0
 30 25  1  1
 31 28  1  1
 28 32  1  0
 30 33  1  0
 31 33  1  0
 32 34  2  0
 33 35  1  1
 34 36  1  0
 29 37  2  0
 26 38  1  0
 29 38  1  0
 31 39  1  0
 34 39  1  0
 35 39  1  0
 30 40  1  0
 35 41  2  0
 36 42  2  0
 36 43  1  0
 27 44  1  0
 32 44  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
30472

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imipenem hydrate - cilastatin sodium (JP15)"

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N.CC3(C)C[C@H]3C(=N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O)[O-]

> <MMDid>
39057

> <Molecular_Formula>
C28H42N5O9S2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
656.241848

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  9 11  1  0
 10 12  2  0
  9 15  2  0
 10 15  1  0
 13 15  1  0
 11 16  2  0
 12 16  1  0
  6 17  2  0
 16 17  1  0
  7 18  2  0
 17 18  1  0
 14 19  1  0
  8 20  1  0
 19 21  2  0
 18 22  1  0
 21 23  1  0
 20 24  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 25 27  1  0
 26 28  2  0
 27 28  2  0
 13 29  1  0
 19 29  1  0
 20 29  1  0
 14 30  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
30482

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Losartan potassium (JAN/USAN)"

> <Canonical_Smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3C4=NN=[N-]=N4

> <MMDid>
39058

> <Molecular_Formula>
C22H22ClN6O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
421.15381271

$$$$

  SciTegic01210911002D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
 25 26  2  0
 27 31  2  0
 28 31  1  0
 29 31  1  0
 25 32  1  0
 30 32  2  0
 30 33  1  0
 27 34  1  0
 28 35  2  0
 29 36  1  0
 26 37  1  0
 33 37  2  0
 34 38  2  0
 35 38  1  0
 36 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 36 43  1  1
 37 44  1  0
 39 45  2  0
 39 46  1  0
 32 47  1  0
 38 47  1  0
M  CHG  2  21  -1  23  -1
M  END
> <Source_Id>
30486

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Liotrix (USP)"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.N[C@H](Cc3cc(I)c(Oc4cc(I)c([O-])c(I)c4)c(I)c3)C(=O)[O-]

> <MMDid>
39059

> <Molecular_Formula>
C30H21I7N2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
7

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1425.459971

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  1  0
 11 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
 11 15  1  0
 16  9  1  1
 17 12  1  1
 10 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 13 22  1  0
 16 23  1  0
 17 23  1  0
 14 24  1  0
 18 24  1  0
 19 24  1  0
 19 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  2  0
 21 29  1  0
M  END
> <Source_Id>
30487

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lisinopril hydrate (JP15)"

> <Canonical_Smiles>
NCCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@@H]2C(=O)O

> <MMDid>
39060

> <Molecular_Formula>
C21H31N3O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.226372

$$$$

  SciTegic01210911002D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  8 14  1  0
 13 14  1  0
 11 15  2  0
 12 16  2  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
 10 18  1  1
  6 19  1  0
  7 19  1  0
  9 20  1  0
 12 20  1  0
 15 21  1  0
 16 21  1  0
 25 27  1  0
 26 28  1  0
 29 31  1  0
 30 31  1  0
 32 33  1  0
 22 34  1  0
 23 34  1  0
 24 34  1  0
 29 35  1  0
 34 35  1  0
 32 36  2  0
 33 37  2  0
 25 38  1  0
 26 38  1  0
 32 38  1  0
 31 39  1  1
 27 40  1  0
 28 40  1  0
 30 41  1  0
 33 41  1  0
 36 42  1  0
 37 42  1  0
M  END
> <Source_Id>
30502

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Timolol (USAN)"

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2.CC(C)(C)NC[C@@H](O)COc3nsnc3N4CCOCC4

> <MMDid>
39061

> <Molecular_Formula>
C26H48N8O6S2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.313824

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
30511

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Triclofos sodium (JP15/USAN)"

> <Canonical_Smiles>
OP(=O)([O-])OCC(Cl)(Cl)Cl

> <MMDid>
39062

> <Molecular_Formula>
C2H3Cl3O4P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
226.88290613

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  1  7  1  0
  2  7  1  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
  8 14  1  1
 13 15  2  0
  5 16  2  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 11 18  2  0
 13 18  1  0
  5 19  1  0
  6 19  1  0
 10 19  1  0
 11 20  1  0
 12 21  2  0
  3 22  1  0
  6 22  1  0
  4 23  1  0
 12 23  1  0
M  END
> <Source_Id>
30520

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Valaciclovir hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C)[C@@H](N)C(=O)OCCOCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
39063

> <Molecular_Formula>
C13H20N6O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.154604

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
 10  1  1  1
  5 10  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 17 18  2  0
 17 21  1  0
 19 21  2  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 22 23  2  0
 25 16  1  1
 20 25  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
M  END
> <Source_Id>
30526

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methyldopa hydrate (JP15)"

> <Canonical_Smiles>
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc2ccc(O)c(O)c2)C(=O)O

> <MMDid>
39064

> <Molecular_Formula>
C20H26N2O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.168918

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  6  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  8 11  1  0
  6 12  1  0
 10 12  2  0
  7 13  2  0
 10 13  1  0
 10 14  1  0
  9 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  2  0
M  CHG  1  14  -1
M  END
> <Source_Id>
30551

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfadiazine silver (JP15)"

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)[N-]c2ncccn2

> <MMDid>
39065

> <Molecular_Formula>
C10H9N4O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
249.044073

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
  2 23  1  0
  3 23  1  0
 15 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  1  1
 22 25  2  0
  4 26  1  0
 10 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
 22 27  1  0
 15 28  1  0
 17 28  1  0
 20 28  1  0
 16 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 21 33  2  0
 21 34  1  0
 22 35  1  0
 20 36  1  1
 23 36  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
30571

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperacillin sodium (JP15/USP)"

> <Canonical_Smiles>
CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4ccccc4)O)C(=O)C1=O

> <MMDid>
39066

> <Molecular_Formula>
C23H26N5O7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
516.154747

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  7  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  5  9  1  0
  7  9  1  0
  8 10  2  0
M  END
> <Source_Id>
30573

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pralidoxime chloride (USP)"

> <Canonical_Smiles>
CN1C=CC=CC1=CN=O

> <MMDid>
39067

> <Molecular_Formula>
C7H8N2O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.063663

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 18 16  1  1
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 11 22  1  0
 13 23  2  0
 16 24  2  0
 17 25  2  0
 21 26  1  1
M  END
> <Source_Id>
30575

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prednisone (USP/INN)"

> <Canonical_Smiles>
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)CO

> <MMDid>
39068

> <Molecular_Formula>
C21H26O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.178025

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  1  1  1
  6  9  2  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
  2 11  1  0
  8 11  1  0
 10 12  1  1
M  END
> <Source_Id>
30585

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pseudoephedrine hydrochloride (USP)"

> <Canonical_Smiles>
CN[C@H](C)[C@H](O)c1ccccc1

> <MMDid>
39069

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210911002D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 24  1  0
  2 25  1  0
 26 13  1  1
 21 26  1  0
 27 14  1  1
 28 15  1  1
 27 28  1  0
 29 22  1  1
 27 29  1  0
 22 30  1  0
 23 31  1  0
 21 32  1  0
 31 32  1  0
 30 33  1  0
 34  3  1  1
 16 34  1  0
 29 34  1  0
 33 34  1  0
 35  4  1  1
 23 35  1  0
 26 35  1  0
 28 35  1  0
  5 36  1  0
 17 36  1  0
 18 36  1  0
 30 36  1  1
  6 37  1  0
 19 37  1  0
 20 37  1  0
 31 37  1  1
 24 38  2  0
 25 39  2  0
 24 40  1  0
 32 40  1  1
 25 41  1  0
 33 41  1  1
M  CHG  2  36   1  37   1
M  END
> <Source_Id>
30592

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pancuronium bromide (JP15/USAN/INN)"

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@H]1[N+]6(C)CCCCC6

> <MMDid>
39070

> <Molecular_Formula>
C35H60N2O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
572.456406

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
30594

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenoxymethylpenicillin potassium (JAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])COc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39071

> <Molecular_Formula>
C16H17N2O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
349.08527

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  CHG  1  14  -1
M  END
> <Source_Id>
30597

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pentobarbital sodium (JAN/USP)"

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=NC(=O)N=C1[O-])O

> <MMDid>
39072

> <Molecular_Formula>
C11H17N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
225.123369

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  8 13  1  0
 11 13  1  0
 13 12  1  1
  9 14  1  0
 10 14  2  0
  5 15  1  0
 16  8  1  1
 15 16  1  0
  6 17  2  0
 18  9  1  1
 16 18  1  0
 14 19  1  0
 15 19  2  0
 17 19  1  0
 10 20  1  0
 17 20  1  0
  7 21  1  0
 11 21  1  0
 18 21  1  0
  2 22  1  0
 12 22  1  0
M  END
> <Source_Id>
30598

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pergolide mesilate (JAN)"

> <Canonical_Smiles>
CCCN1C[C@@H](CSC)C[C@@H]2[C@@H]1Cc3c[nH]c4cccc2c34

> <MMDid>
39073

> <Molecular_Formula>
C19H26N2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.181669

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  7  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7  9  1  0
  1 10  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  1
M  END
> <Source_Id>
30604

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenylephrine hydrochloride (JP15/USP)"

> <Canonical_Smiles>
CNC[C@@H](O)c1cccc(O)c1

> <MMDid>
39074

> <Molecular_Formula>
C9H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.094629

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4  8  1  0
  6  9  1  0
  5 10  1  0
  6 10  1  0
M  CHG  2   8   1   9  -1
M  END
> <Source_Id>
30612

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbachol (JAN/USP/INN)"

> <Canonical_Smiles>
C[N+](C)(C)CCOC(=N)[O-]

> <MMDid>
39075

> <Molecular_Formula>
C6H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.105528

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  2  0
  6 17  2  0
  7 18  2  0
  8 19  2  0
 12 20  1  0
 14 20  2  0
 16 20  1  0
 13 21  1  0
 15 21  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 11 24  1  0
 12 25  2  0
 13 26  2  0
 22 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
  9 31  1  0
 14 31  1  0
 10 32  1  0
 15 32  1  0
 16 33  1  0
 18 33  1  0
 17 34  1  0
 19 34  1  0
M  CHG  2  27  -1  29  -1
M  END
> <Source_Id>
30614

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium cromoglicate (JP15)"

> <Canonical_Smiles>
OC(COc1cccc2OC(=CC(=O)c12)C(=O)[O-])COc3cccc4OC(=CC(=O)c34)C(=O)[O-]

> <MMDid>
39076

> <Molecular_Formula>
C23H14O11

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
466.052517

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 10 13  1  0
  8 14  1  0
 11 14  1  0
  8 15  2  0
  9 16  2  0
 10 16  1  0
  9 17  1  0
 11 17  2  0
 12 18  1  0
 15 19  1  0
  4 20  1  0
 12 20  1  0
 16 20  1  0
 13 21  2  0
 14 22  2  0
 18 23  2  0
 18 24  1  0
 19 25  1  0
 19 26  2  0
 15 27  1  0
 17 27  1  0
M  CHG  2  24  -1  25  -1
M  END
> <Source_Id>
30615

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nedocromil sodium (USAN)"

> <Canonical_Smiles>
CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)[O-])C(=O)[O-]

> <MMDid>
39077

> <Molecular_Formula>
C19H15NO7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
369.083756

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
 11 14  2  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
 18 19  1  0
  6 24  1  0
 10 24  1  0
 20 24  2  0
  7 25  2  0
 13 25  1  0
 11 26  1  0
 12 26  1  0
  8 27  2  0
 20 27  1  0
 14 28  1  0
 21 28  2  0
 15 29  1  0
 16 29  1  0
  9 30  2  0
 25 30  1  0
 21 31  1  0
 26 31  2  0
 32 17  1  1
 27 32  1  0
 22 33  1  0
  1 34  1  0
  2 34  1  0
 30 34  1  0
 18 35  1  0
 19 35  1  0
 22 35  1  0
 23 35  1  0
 28 36  1  0
 29 37  2  0
 31 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 23 41  1  0
 32 41  1  0
M  CHG  1  39  -1
M  END
> <Source_Id>
30616

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Montelukast sodium (JAN/USAN)"

> <Canonical_Smiles>
CC(C)(O)c1ccccc1CC[C@H](SCC2(CC(=O)[O-])CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3

> <MMDid>
39078

> <Molecular_Formula>
C35H35ClNO3S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
584.20206871

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  5  7  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  8  9  2  0
  1 11  1  0
  6 11  1  0
 10 11  1  0
  2 12  1  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
M  END
> <Source_Id>
30628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbidopa (JP15/USP)"

> <Canonical_Smiles>
CNC(C)(Cc1ccc(O)c(O)c1)C(=O)O

> <MMDid>
39079

> <Molecular_Formula>
C11H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.100109

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  1 12  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 11 15  1  0
 13 15  1  0
 10 16  2  0
 14 16  1  0
 15 17  1  0
 14 18  1  0
 17 18  2  0
 17 19  1  0
 12 20  2  0
 18 21  1  0
 19 22  2  0
 16 23  1  0
 19 23  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
30633

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Warfarin sodium (USP)"

> <Canonical_Smiles>
CC(=O)CC(C1=C([O-])c2ccccc2OC1=O)c3ccccc3

> <MMDid>
39080

> <Molecular_Formula>
C19H15O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
307.096486

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
30634

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium salicylate (JP15/USP)"

> <Canonical_Smiles>
OC(=O)c1ccccc1[O-]

> <MMDid>
39081

> <Molecular_Formula>
C7H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
137.023321

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  1  7  1  0
  4  7  1  0
  5  7  1  0
  6  7  2  0
M  CHG  3   3  -1   4  -1   5  -1
M  END
> <Source_Id>
30643

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Foscarnet sodium (USAN/INN)"

> <Canonical_Smiles>
[O-]C(=O)P(=O)([O-])[O-]

> <MMDid>
39082

> <Molecular_Formula>
CO5P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
122.94669

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
M  CHG  8   9  -1  10  -1  11  -1  13  -1  22  -1  23  -1  24  -1  26  -1
M  END
> <Source_Id>
30644

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium stibogluconate (INN)"

> <Canonical_Smiles>
OCC(O)C([O-])C([O-])C([O-])C(=O)[O-].OCC(O)C([O-])C([O-])C([O-])C(=O)[O-]

> <MMDid>
39083

> <Molecular_Formula>
C12H16O14

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
384.049618

$$$$

  SciTegic01210911002D

 52 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
 10  1  1  1
  9 10  1  0
  7 11  2  0
  8 12  2  0
  7 13  1  0
 11 14  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
 14 17  2  0
 15 17  1  0
 12 18  1  0
 13 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
  5 21  1  0
  6 21  1  0
 15 21  1  0
  8 22  1  0
 10 22  1  0
 14 22  1  0
 16 23  2  0
 18 24  2  0
 18 25  1  0
  9 26  1  0
 17 26  1  0
 29 31  1  0
 30 32  1  0
 36 27  1  1
 35 36  1  0
 33 37  2  0
 34 38  2  0
 33 39  1  0
 37 40  1  0
 39 41  2  0
 37 42  1  0
 38 42  1  0
 40 43  2  0
 41 43  1  0
 38 44  1  0
 39 45  1  0
 28 46  1  0
 29 46  1  0
 30 46  1  0
 31 47  1  0
 32 47  1  0
 41 47  1  0
 34 48  1  0
 36 48  1  0
 40 48  1  0
 42 49  2  0
 44 50  2  0
 44 51  1  0
 35 52  1  0
 43 52  1  0
M  END
> <Source_Id>
30648

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levofloxacin hydrate (JAN)"

> <Canonical_Smiles>
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O.C[C@@H]5COc6c(N7CCN(C)CC7)c(F)cc8C(=O)C(=CN5c68)C(=O)O

> <MMDid>
39084

> <Molecular_Formula>
C36H40F2N6O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
6

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
722.2875704

$$$$

  SciTegic01210911002D

 54 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  1 10  1  0
  8 10  1  0
  3 11  1  0
  4 11  1  0
  7 12  2  0
  9 13  2  0
  7 14  1  0
 12 15  1  0
 14 16  2  0
 12 17  1  0
 13 17  1  0
 15 18  2  0
 16 18  1  0
 13 19  1  0
 14 20  1  0
  5 21  1  0
 10 21  1  0
  6 22  1  0
  8 22  1  0
 16 22  1  0
  9 23  1  0
 11 23  1  0
 15 23  1  0
 17 24  2  0
 19 25  2  0
 19 26  1  0
  2 27  1  0
 18 27  1  0
 30 31  1  0
 32 33  1  0
 28 37  1  0
 35 37  1  0
 30 38  1  0
 31 38  1  0
 34 39  2  0
 36 40  2  0
 34 41  1  0
 39 42  1  0
 41 43  2  0
 39 44  1  0
 40 44  1  0
 42 45  2  0
 43 45  1  0
 40 46  1  0
 41 47  1  0
 32 48  1  0
 37 48  1  0
 33 49  1  0
 35 49  1  0
 43 49  1  0
 36 50  1  0
 38 50  1  0
 42 50  1  0
 44 51  2  0
 46 52  2  0
 46 53  1  0
 29 54  1  0
 45 54  1  0
M  END
> <Source_Id>
30649

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gatifloxacin hydrate (JAN)"

> <Canonical_Smiles>
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O.COc5c(N6CCNC(C)C6)c(F)cc7C(=O)C(=CN(C8CC8)c57)C(=O)O

> <MMDid>
39085

> <Molecular_Formula>
C38H44F2N6O8

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
750.3188704

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  2  0
  1 13  1  0
  7 13  1  0
  5 14  2  0
  6 14  1  0
  8 14  1  0
  9 15  1  0
 11 15  2  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
 12 18  1  0
 15 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
M  END
> <Source_Id>
30657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Labetalol hydrochloride (JAN/USP)"

> <Canonical_Smiles>
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=N)O

> <MMDid>
39086

> <Molecular_Formula>
C19H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.178693

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  4  8  1  0
  6 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  8 15  1  0
M  END
> <Source_Id>
30663

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Guanfacine hydrochloride (JAN/USP)"

> <Canonical_Smiles>
NC(=N)N=C(O)Cc1c(Cl)cccc1Cl

> <MMDid>
39087

> <Molecular_Formula>
C9H9Cl2N3O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.01226742

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3  9  2  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  4 14  2  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 14 18  1  0
 17 20  2  0
 13 21  1  0
 19 21  2  0
 17 22  1  0
 19 22  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
  7 24  1  0
  8 24  1  0
 19 24  1  0
 18 25  2  0
  1 26  1  0
 15 26  1  0
  2 27  1  0
 16 27  1  0
  9 28  1  0
 14 28  1  0
M  END
> <Source_Id>
30666

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prazosin hydrochloride (JAN/USP)"

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4

> <MMDid>
39088

> <Molecular_Formula>
C19H21N5O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.159355

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  4 14  1  0
 10 15  1  0
 11 16  1  0
 15 16  2  0
 12 17  1  0
 14 18  1  0
 17 20  2  0
 13 21  1  0
 19 21  2  0
 17 22  1  0
 19 22  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
  7 24  1  0
  8 24  1  0
 19 24  1  0
 18 25  2  0
  1 26  1  0
 15 26  1  0
  2 27  1  0
 16 27  1  0
  9 28  1  0
 14 28  1  0
M  END
> <Source_Id>
30667

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Terazosin hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4

> <MMDid>
39089

> <Molecular_Formula>
C19H25N5O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.190655

$$$$

  SciTegic01210911002D

 12  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 11 12  2  0
M  CHG  1  11  -1
M  RAD  5   1   1   3   1   5   1   7   1   9   1
M  END
> <Source_Id>
30671

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium nitroprusside hydrate (JAN)"

> <Canonical_Smiles>
[N-]=O.N#[C].N#[C].N#[C].N#[C].N#[C]

> <MMDid>
39090

> <Molecular_Formula>
C5N6O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
160.01281

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  1  0
  1 17  1  0
  2 18  1  0
  9 19  2  0
 10 19  1  0
 16 19  1  0
 11 20  1  0
 15 20  2  0
 12 21  2  0
 15 21  1  0
 17 22  2  0
 18 23  2  0
 20 24  1  0
 22 24  1  0
 23 24  1  0
 22 25  1  0
 23 26  1  0
 17 27  1  0
 18 27  1  0
  3 28  1  0
 13 28  1  0
 16 28  1  0
 21 29  1  0
 25 30  2  0
 26 31  2  0
 29 32  2  0
 29 33  2  0
  4 34  1  0
 25 34  1  0
 14 35  1  0
 26 35  1  0
M  END
> <Source_Id>
30674

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nicardipine hydrochloride (JP15/USAN)"

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCN(C)Cc3ccccc3)C

> <MMDid>
39091

> <Molecular_Formula>
C26H29N3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.205637

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  1  0
  8 14  2  0
 11 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
  2 22  1  0
  3 22  1  0
 13 23  2  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 19 25  1  0
 20 25  1  0
 25 24  1  1
 19 26  1  0
 21 27  1  0
  4 28  1  0
 26 29  1  1
 22 30  1  0
 20 31  1  0
 26 31  1  0
 27 31  1  0
 27 32  2  0
 28 33  2  0
 29 34  2  0
 29 35  1  0
 28 37  1  0
 30 37  1  0
 30 38  1  0
 18 39  1  0
 21 39  1  0
 36 39  2  0
 38 39  1  0
M  CHG  1  35  -1
M  END
> <Source_Id>
30679

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosinopril sodium (USAN)"

> <Canonical_Smiles>
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@H](C[C@@H]2C(=O)[O-])C3CCCCC3)C(C)C

> <MMDid>
39092

> <Molecular_Formula>
C30H45NO7P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
562.292817

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
 17  2  1  1
  9 18  2  0
 10 18  1  0
 11 18  1  0
 13 19  1  0
 14 19  2  0
 15 20  2  0
 16 20  1  0
 19 20  1  0
 21 12  1  1
 13 22  1  0
 14 23  1  0
 15 24  1  0
 23 24  2  0
 17 25  1  0
 22 26  1  1
 21 27  1  0
 17 28  1  0
 21 28  1  0
 16 29  1  0
 22 29  1  0
 25 29  1  0
 25 30  2  0
 26 31  2  0
 26 32  1  0
 27 33  2  0
  3 34  1  0
 23 34  1  0
  4 35  1  0
 24 35  1  0
  5 36  1  0
 27 36  1  0
M  END
> <Source_Id>
30680

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Moexipril hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2Cc3cc(OC)c(OC)cc3C[C@@H]2C(=O)O

> <MMDid>
39093

> <Molecular_Formula>
C27H34N2O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.236603

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  8  1  1  1
  2  9  1  0
  3  9  1  0
 10  6  1  1
  7 10  1  0
  9 10  1  0
  4 11  1  0
  5 11  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
 15 17  1  0
 16 18  1  0
 21 14  1  1
 15 22  1  0
 16 22  1  0
 23 19  1  1
 20 23  1  0
 22 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 21 25  1  0
 23 25  1  0
 20 26  1  0
 21 26  1  0
M  END
> <Source_Id>
30709

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cevimeline hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
C[C@H]1O[C@@]2(CS1)CN3CCC2CC3.C[C@H]4O[C@@]5(CS4)CN6CCC5CC6

> <MMDid>
39094

> <Molecular_Formula>
C20H34N2O2S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.20617

$$$$

  SciTegic01210911002D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 17 19  2  0
 18 20  2  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 16 24  1  0
 19 27  1  0
 25 27  2  0
 20 28  1  0
 26 28  2  0
 21 29  2  0
 25 29  1  0
 22 30  2  0
 26 30  1  0
  1 33  1  0
 23 33  1  0
 31 33  1  0
  2 34  1  0
 24 34  1  0
 32 34  1  0
  3 35  1  0
  4 35  1  0
  5 35  1  0
 27 35  1  0
  6 36  1  0
  7 36  1  0
  8 36  1  0
 28 36  1  0
 31 37  2  0
 32 38  2  0
 29 39  1  0
 31 39  1  0
 30 40  1  0
 32 40  1  0
M  CHG  2  35   1  36   1
M  END
> <Source_Id>
30715

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Demecarium bromide (USP/INN)"

> <Canonical_Smiles>
CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C

> <MMDid>
39095

> <Molecular_Formula>
C32H52N4O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
556.399954

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  CHG  2  20  -1  22  -1
M  END
> <Source_Id>
30740

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clorazepate dipotassium (JAN/USP)"

> <Canonical_Smiles>
[O-]C(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3N=C1[O-]

> <MMDid>
39096

> <Molecular_Formula>
C16H9ClN2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
312.02907271

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5 10  1  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
M  CHG  1  13  -1
M  END
> <Source_Id>
30744

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butabarbital sodium (USP)"

> <Canonical_Smiles>
CCC(C)C1(CC)C(=NC(=O)N=C1[O-])O

> <MMDid>
39097

> <Molecular_Formula>
C10H15N2O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
211.107719

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
30746

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenobarbital sodium (JAN/USP/INN)"

> <Canonical_Smiles>
CCC1(C(=NC(=O)N=C1[O-])O)c2ccccc2

> <MMDid>
39098

> <Molecular_Formula>
C12H11N2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
231.076419

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
30752

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium valproate (JP15)"

> <Canonical_Smiles>
CCCC(CCC)C(=O)[O-]

> <MMDid>
39099

> <Molecular_Formula>
C8H15O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
143.106656

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  5  7  1  0
  7  8  3  0
  6  9  1  0
  3 10  1  0
  8 10  1  0
  9 14  1  0
 10 14  1  0
 11 14  1  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
  4 16  1  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
30754

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methohexital sodium (USP)"

> <Canonical_Smiles>
CCC#CC(C)C1(CC=C)C(=NC(=O)N(C)C1=O)[O-]

> <MMDid>
39100

> <Molecular_Formula>
C14H17N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
261.123369

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  7 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
30755

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiamylal sodium (JP15)"

> <Canonical_Smiles>
CCCC(C)C1(CC=C)C(=NC(=S)N=C1[O-])O

> <MMDid>
39101

> <Molecular_Formula>
C12H17N2O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
253.100525

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  CHG  1  14  -1
M  END
> <Source_Id>
30756

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiopental sodium (JP15/USP/INN)"

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=NC(=S)N=C1[O-])O

> <MMDid>
39102

> <Molecular_Formula>
C11H17N2O2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
241.100525

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
 13 10  1  1
 11 13  1  0
 14  8  1  1
 15  9  1  1
 14 16  1  0
 15 17  1  0
 16 17  1  0
 13 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 18 21  2  0
 12 22  1  0
 18 22  1  0
 16 23  1  0
 17 23  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
30757

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hyoscine methobromide (INN)"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC(C[C@@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
39103

> <Molecular_Formula>
C18H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
318.171083

$$$$

  SciTegic01210911002D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 16 11  1  1
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 26 33  2  0
 27 33  1  0
 34 28  1  1
 30 34  1  0
 35 29  1  1
 31 35  1  0
 30 36  1  0
 31 36  1  0
 37 32  1  1
 33 37  1  0
 37 38  1  0
 22 39  1  0
 34 39  1  0
 35 39  1  0
 32 40  1  0
 38 41  2  0
 36 42  1  1
 38 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
30761

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hyoscyamine sulfate (USP)"

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@@H](CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)[C@@H](CO)c6ccccc6.OS(=O)(=O)O

> <MMDid>
39104

> <Molecular_Formula>
C34H48N2O10S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.302969

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 15 16  2  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 14 21  2  0
 14 22  1  0
M  CHG  2  17  -1  18  -1
M  END
> <Source_Id>
30768

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Olsalazine sodium (USAN)"

> <Canonical_Smiles>
OC(=O)c1cc(ccc1[O-])N=Nc2ccc([O-])c(c2)C(=O)O

> <MMDid>
39105

> <Molecular_Formula>
C14H8N2O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
300.03714

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
30769

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bismuth subsalicylate (JAN/USP)"

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1[O-]

> <MMDid>
39106

> <Molecular_Formula>
C7H4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
136.014947

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  2  0
  3 17  1  0
 10 17  1  0
 13 17  1  0
 15 18  1  0
M  END
> <Source_Id>
30778

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mepivacaine hydrochloride (JP15/USP)"

> <Canonical_Smiles>
CN1CCCCC1C(=Nc2c(C)cccc2C)O

> <MMDid>
39107

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210911002D

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  9  2  0
  5  9  1  0
  8 10  1  0
 10  9  1  1
 10 12  1  0
 11 12  2  0
  6 13  1  0
  8 13  1  0
 11 13  1  0
  7 14  1  0
 11 14  1  0
M  END
> <Source_Id>
30783

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levamisole hydrochloride (USP)"

> <Canonical_Smiles>
C1CN2C[C@H](N=C2S1)c3ccccc3

> <MMDid>
39108

> <Molecular_Formula>
C11H12N2S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.072119

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  8  2  0
  7  9  1  0
 14  1  1  1
 10 14  1  0
  6 15  1  0
 11 15  1  0
 16 10  1  1
 17  7  1  1
 16 17  1  0
 11 18  2  0
 14 18  1  0
 12 19  1  0
 13 20  1  0
  4 21  1  0
  5 22  1  0
 23 16  1  1
 19 23  1  0
 24  2  1  1
  8 24  1  0
 18 24  1  0
 23 24  1  0
 25  3  1  1
 12 25  1  0
 17 25  1  0
  9 26  1  0
 20 26  1  0
 25 26  1  0
 15 27  2  0
 19 28  1  1
 20 29  2  0
 21 30  2  0
 21 31  1  0
 22 32  2  0
 26 33  1  1
 13 34  1  0
 22 34  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
30784

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylprednisolone sodium succinate (JAN/USP)"

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
39109

> <Molecular_Formula>
C26H33O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
473.216996

$$$$

  SciTegic01210911002D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 11 12  1  0
 11 13  1  0
 14 16  2  0
 15 17  2  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 12 26  1  0
 13 27  1  0
 14 36  1  0
 28 36  1  0
 30 36  2  0
 15 37  1  0
 29 37  1  0
 31 37  2  0
 18 38  1  0
 32 38  2  0
 19 39  1  0
 33 39  2  0
 34 40  2  0
 38 40  1  0
 35 41  2  0
 39 41  1  0
 42 28  1  1
 40 42  1  0
 43 29  1  1
 41 43  1  0
 16 44  1  0
 17 45  1  0
 30 46  1  0
 44 46  2  0
 31 47  1  0
 45 47  2  0
 32 48  1  0
 33 49  1  0
 34 50  1  0
 48 50  2  0
 35 51  1  0
 49 51  2  0
 20 52  1  0
 21 53  1  0
 54  1  1  1
 22 54  1  0
 24 54  1  0
 42 54  1  0
 55  2  1  1
 23 55  1  0
 25 55  1  0
 43 55  1  0
 52 56  2  0
 53 57  2  0
  3 58  1  0
 44 58  1  0
  4 59  1  0
 45 59  1  0
  5 60  1  0
 46 60  1  0
  6 61  1  0
 47 61  1  0
  7 62  1  0
 48 62  1  0
  8 63  1  0
 49 63  1  0
  9 64  1  0
 50 64  1  0
 10 65  1  0
 51 65  1  0
 26 66  1  0
 52 66  1  0
 27 67  1  0
 53 67  1  0
M  CHG  2  54   1  55   1
M  END
> <Source_Id>
30791

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cisatracurium besylate (USAN)"

> <Canonical_Smiles>
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@@H]4Cc6ccc(OC)c(OC)c6)cc1OC

> <MMDid>
39110

> <Molecular_Formula>
C53H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
928.509626

$$$$

  SciTegic01210911002D

 48 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 15 17  1  0
 16 18  1  0
  9 25  2  0
 10 25  1  0
 19 25  1  0
 11 26  1  0
 20 26  1  0
 21 26  2  0
 15 27  1  0
 22 27  2  0
 16 28  1  0
 23 28  2  0
 12 29  2  0
 13 29  1  0
 24 30  2  0
 27 30  1  0
 31 19  1  1
 30 31  1  0
 32 20  1  1
 14 33  1  0
 22 34  1  0
 21 35  1  0
 33 35  2  0
 24 36  1  0
 34 36  2  0
 23 37  1  0
 28 38  1  0
 32 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
  1 41  1  0
  2 41  1  0
 17 41  1  0
 31 41  1  0
  3 42  1  0
  4 42  1  0
 18 42  1  0
 32 42  1  0
  5 43  1  0
 33 43  1  0
  6 44  1  0
 34 44  1  0
  7 45  1  0
 37 45  1  0
  8 46  1  0
 39 46  1  0
 29 47  1  0
 40 47  1  0
 35 48  1  0
 36 48  1  0
M  CHG  2  41   1  42   1
M  END
> <Source_Id>
30793

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Metocurine iodide (USAN)"

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5

> <MMDid>
39111

> <Molecular_Formula>
C40H48N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
652.352336

$$$$

  SciTegic01210911002D

 74 79  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 19  1  0
 16 20  1  0
 17 23  1  0
 18 24  1  0
 21 25  1  0
 22 26  1  0
 17 27  1  0
 18 28  1  0
 29 39  1  0
 31 39  2  0
 32 39  1  0
 30 40  1  0
 33 40  2  0
 34 40  1  0
 21 41  1  0
 35 41  2  0
 22 42  1  0
 36 42  2  0
 37 43  2  0
 41 43  1  0
 38 44  2  0
 42 44  1  0
 45 29  1  1
 43 45  1  0
 46 30  1  1
 44 46  1  0
 35 47  1  0
 36 48  1  0
 37 49  1  0
 47 49  2  0
 38 50  1  0
 48 50  2  0
 31 51  1  0
 32 52  2  0
 33 53  1  0
 34 54  2  0
 19 55  1  0
 20 56  1  0
 51 57  2  0
 52 57  1  0
 53 58  2  0
 54 58  1  0
  1 59  1  0
 23 59  1  0
 25 59  1  0
 45 59  1  0
  2 60  1  0
 24 60  1  0
 26 60  1  0
 46 60  1  0
 55 61  2  0
 56 62  2  0
  3 63  1  0
 47 63  1  0
  4 64  1  0
 48 64  1  0
  5 65  1  0
 49 65  1  0
  6 66  1  0
 50 66  1  0
  7 67  1  0
 51 67  1  0
  8 68  1  0
 52 68  1  0
  9 69  1  0
 53 69  1  0
 10 70  1  0
 54 70  1  0
 11 71  1  0
 57 71  1  0
 12 72  1  0
 58 72  1  0
 27 73  1  0
 55 73  1  0
 28 74  1  0
 56 74  1  0
M  CHG  2  59   1  60   1
M  END
> <Source_Id>
30794

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mivacurium chloride (USAN/INN)"

> <Canonical_Smiles>
COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@@H]3Cc5cc(OC)c(OC)c(OC)c5)[C@@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
39112

> <Molecular_Formula>
C58H80N2O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
1028.562056

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
 11 12  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
  1 24  1  0
  2 25  1  0
 26  9  1  1
 21 26  1  0
 27 10  1  1
 28 11  1  1
 27 28  1  0
 29 22  1  1
 27 29  1  0
 22 30  1  0
 23 31  1  0
 21 32  1  0
 31 32  1  0
 30 33  1  0
 34  3  1  1
 12 34  1  0
 29 34  1  0
 33 34  1  0
 35  4  1  1
 23 35  1  0
 26 35  1  0
 28 35  1  0
 13 36  1  0
 14 36  1  0
 30 36  1  1
 15 37  1  0
 16 37  1  0
 31 37  1  1
  5 38  1  0
  6 38  1  0
 17 38  1  0
 18 38  1  0
  7 39  1  0
  8 39  1  0
 19 39  1  0
 20 39  1  0
 24 40  2  0
 25 41  2  0
 24 42  1  0
 32 42  1  1
 25 43  1  0
 33 43  1  1
M  CHG  2  38   1  39   1
M  END
> <Source_Id>
30795

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pipecuronium bromide (USAN/INN)"

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)N5CC[N+](C)(C)CC5)[C@@]2(C)C[C@H]1N6CC[N+](C)(C)CC6

> <MMDid>
39113

> <Molecular_Formula>
C35H62N4O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
602.478204

$$$$

  SciTegic01210911002D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 12 17  1  0
 13 18  1  0
  2 22  1  0
 23  8  1  1
 19 23  1  0
 24  9  1  1
 25 10  1  1
 24 25  1  0
 26 20  1  1
 24 26  1  0
 21 27  1  0
 20 28  1  0
 19 29  1  0
 27 29  1  0
 28 30  1  0
 31  3  1  1
 11 31  1  0
 26 31  1  0
 30 31  1  0
 32  4  1  1
 21 32  1  0
 23 32  1  0
 25 32  1  0
 12 33  1  0
 13 33  1  0
 27 33  1  1
 14 34  1  0
 15 34  1  0
 16 34  1  0
 28 34  1  1
 22 35  2  0
 29 36  1  1
 17 37  1  0
 18 37  1  0
 22 38  1  0
 30 38  1  1
M  CHG  1  34   1
M  END
> <Source_Id>
30796

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rocuronium bromide (JAN/USAN/INN)"

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)[C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)N5CCOCC5)[N+]6(CC=C)CCCC6

> <MMDid>
39114

> <Molecular_Formula>
C32H53N2O4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
529.401082

$$$$

  SciTegic01210911002D

 40 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
 12 13  1  0
 14 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
  1 23  1  0
  2 24  1  0
 25 12  1  1
 20 25  1  0
 26 13  1  1
 27 14  1  1
 26 27  1  0
 28 21  1  1
 26 28  1  0
 22 29  1  0
 21 30  1  0
 20 31  1  0
 29 31  1  0
 30 32  1  0
 33  3  1  1
 15 33  1  0
 28 33  1  0
 32 33  1  0
 34  4  1  1
 22 34  1  0
 25 34  1  0
 27 34  1  0
 16 35  1  0
 17 35  1  0
 29 35  1  1
  5 36  1  0
 18 36  1  0
 19 36  1  0
 30 36  1  1
 23 37  2  0
 24 38  2  0
 23 39  1  0
 31 39  1  1
 24 40  1  0
 32 40  1  1
M  CHG  1  36   1
M  END
> <Source_Id>
30798

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vecuronium bromide (JAN/USAN/INN)"

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@@]2(C)C[C@H]1N6CCCCC6

> <MMDid>
39115

> <Molecular_Formula>
C34H57N2O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
557.432382

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  9  1  0
  4 10  1  0
  8 11  1  0
  6 13  1  0
  8 13  1  0
 12 14  1  0
 13 14  2  0
  7 15  2  0
 14 15  1  0
 12 16  1  0
 15 17  1  0
 16 17  2  0
  9 18  1  0
 10 18  1  0
 11 18  1  0
 16 19  1  0
M  END
> <Source_Id>
30811

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ropinirole hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CCCN(CCC)CCc1cccc2N=C(O)Cc12

> <MMDid>
39116

> <Molecular_Formula>
C16H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.188863

$$$$

  SciTegic01210911002D

 86 93  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
 13 15  2  0
 14 16  2  0
  1 25  1  0
  9 25  1  0
  2 26  1  0
 10 26  1  0
  5 27  1  0
 17 27  2  0
  6 28  1  0
 18 28  2  0
 11 29  1  0
 19 29  2  0
 12 30  1  0
 20 30  2  0
  7 31  2  0
 17 31  1  0
  8 32  2  0
 18 32  1  0
 21 33  2  0
 23 33  1  0
 22 34  2  0
 24 34  1  0
 21 35  1  0
 22 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 25 39  2  0
 20 40  1  0
 26 40  2  0
 15 41  1  0
 35 41  2  0
 16 42  1  0
 36 42  2  0
 23 43  2  0
 24 44  2  0
 35 45  1  0
 37 45  2  0
 43 45  1  0
 36 46  1  0
 38 46  2  0
 44 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 52  1  0
 51 52  2  0
 32 53  1  0
 51 53  1  0
 37 54  1  0
 49 54  2  0
 38 55  1  0
 50 55  2  0
 39 56  1  0
 47 56  2  0
 40 57  1  0
 48 57  2  0
 47 58  1  0
 48 59  1  0
 49 60  1  0
 50 61  1  0
 51 62  1  0
 33 81  1  0
 63 81  1  0
 64 81  2  0
 65 81  2  0
 34 82  1  0
 66 82  1  0
 67 82  2  0
 68 82  2  0
 41 83  1  0
 69 83  1  0
 70 83  2  0
 71 83  2  0
 42 84  1  0
 72 84  1  0
 73 84  2  0
 74 84  2  0
 43 85  1  0
 75 85  1  0
 76 85  2  0
 77 85  2  0
 44 86  1  0
 78 86  1  0
 79 86  2  0
 80 86  2  0
M  CHG  6  58  -1  59  -1  60  -1  61  -1  62  -1  63  -1
M  END
> <Source_Id>
30827

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Suramin hexasodium (USAN)"

> <Canonical_Smiles>
Cc1ccc(cc1N=C([O-])c2cccc(NC(=Nc3cccc(c3)C(=Nc4cc(ccc4C)C(=Nc5ccc(c6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])[O-])[O-])c2)C(=Nc7ccc(c8cc(cc(c78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[O-]

> <MMDid>
39117

> <Molecular_Formula>
C51H34N6O23S6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
6

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
1289.996671

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
30845

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Magnesium salicylate (USP)"

> <Canonical_Smiles>
OC(=O)c1ccccc1O.[O-]C(=O)c2ccccc2[O-]

> <MMDid>
39118

> <Molecular_Formula>
C14H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
274.046642

$$$$

  SciTegic01210911002D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  4 12  1  0
  5 13  1  0
  9 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 17  6  1  1
 10 17  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 11 18  1  0
 12 19  1  0
 13 20  2  0
 15 21  1  0
 16 21  1  1
M  END
> <Source_Id>
30857

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydromorphone hydrochloride (USP)"

> <Canonical_Smiles>
CN1CC[C@@]23[C@@H]4CCC(=O)[C@H]2Oc5c(O)ccc(C[C@H]14)c35

> <MMDid>
39119

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  8  9  1  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
 14  4  1  1
 11 15  1  0
 12 15  2  0
 16 10  1  1
 14 16  1  0
 17  7  1  1
  8 17  1  0
 14 17  1  0
 15 17  1  0
  1 18  1  0
  9 18  1  0
 16 18  1  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 20 24  1  1
 21 25  1  1
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
M  END
> <Source_Id>
30859

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levorphanol tartrate (USP)"

> <Canonical_Smiles>
CN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc4ccc(O)cc34.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
39120

> <Molecular_Formula>
C21H29NO7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.194404

$$$$

  SciTegic01210911002D

 47 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  3  5  2  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  4 12  1  0
  5 13  1  0
  9 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 17  6  1  1
 10 17  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 16 21  1  1
 23 25  2  0
 24 26  2  0
 27 28  1  0
 23 30  1  0
 29 30  1  0
 31 24  1  1
 32 29  1  1
 31 32  1  0
 25 33  1  0
 26 34  1  0
 30 35  2  0
 33 36  2  0
 35 36  1  0
 34 37  1  0
 38 27  1  1
 31 38  1  0
 35 38  1  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 32 39  1  0
 33 40  1  0
 34 41  1  0
 36 42  1  0
 37 42  1  1
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
30860

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Morphine sulfate hydrate (JAN)"

> <Canonical_Smiles>
CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@H]2C=CC4O)c35.CN6CC[C@]78[C@@H]9Oc%10c(O)ccc(C[C@H]6[C@H]7C=CC9O)c8%10.OS(=O)(=O)O

> <MMDid>
39121

> <Molecular_Formula>
C34H40N2O10S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.240369

$$$$

  SciTegic01210911002D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  2 12  1  0
  3 12  1  0
 11 12  1  0
  4 13  1  0
 10 13  1  0
  5 14  1  0
  6 15  1  0
 16 10  1  1
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
  9 22  1  0
 11 22  1  0
 16 22  1  0
 14 23  1  0
 15 24  1  1
 21 25  1  1
 18 26  1  0
 19 26  1  1
M  END
> <Source_Id>
30861

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nalbuphine hydrochloride (USAN)"

> <Canonical_Smiles>
O[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5O[C@H]1[C@]2(CCN3CC6CCC6)c45

> <MMDid>
39122

> <Molecular_Formula>
C21H27NO4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.194009

$$$$

  SciTegic01210911002D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  1  0
 12  8  1  1
  9 13  2  0
 10 14  2  0
 13 14  1  0
 11 15  1  0
 16  6  1  1
 13 16  1  0
 15 16  1  0
  5 17  1  0
 12 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 12 18  1  0
 10 19  1  0
 11 20  2  0
 17 21  1  1
 14 22  1  0
 15 22  1  1
M  END
> <Source_Id>
30862

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxymorphone hydrochloride (USP)"

> <Canonical_Smiles>
CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CCC4=O)c35

> <MMDid>
39123

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  3
  1  3  1  0
  2  3  1  0
M  CHG  1   3   1
M  END
> <Source_Id>
30876

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Iodine-potassium iodide"

> <Canonical_Smiles>
I[I+]I

> <MMDid>
39124

> <Molecular_Formula>
I3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
380.713953

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  4 10  2  0
  9 10  1  0
  5 11  1  0
  6 12  1  0
  5 13  2  0
  6 14  2  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
  7 17  1  0
 11 17  2  0
  8 18  2  0
 12 18  1  0
  9 19  1  0
 11 19  1  0
 12 19  2  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 20 25  2  0
 20 26  1  0
 17 27  1  0
 18 27  1  0
M  CHG  2  24  -1  26  -1
M  RAD  1  23   1
M  END
> <Source_Id>
30877

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mercurochrome (JP15)"

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1C2=C3C=C(Br)C(=C=C3Oc4cc([O])c(Br)cc24)[O-]

> <MMDid>
39125

> <Molecular_Formula>
C20H7Br2O5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
484.8649272

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 11 12  1  0
M  CHG  2   9  -1  10  -1
M  RAD  1  11   1
M  END
> <Source_Id>
30879

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thimerosal (JAN/USP)"

> <Canonical_Smiles>
C[CH].[O-]C(=O)c1ccccc1[S-]

> <MMDid>
39126

> <Molecular_Formula>
C9H8O2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
180.023403

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
  6 14  1  0
 13 14  1  0
  2 15  1  0
  7 15  1  1
  3 16  1  0
  8 16  1  1
  6 17  2  0
  9 18  1  1
 10 19  1  1
 14 20  1  1
  5 21  1  0
 13 21  1  1
 12 22  1  1
 13 22  1  0
 11 23  1  1
 14 23  1  0
M  END
> <Source_Id>
30884

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Spectinomycin hydrochloride (JP15/USP)"

> <Canonical_Smiles>
CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H]2O[C@]3(O)[C@H](O[C@@H](C)CC3=O)O[C@H]2[C@@H]1O

> <MMDid>
39127

> <Molecular_Formula>
C14H24N2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.158353

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  4  8  2  0
  5  8  1  0
  7  9  1  0
  6 10  2  0
  6 11  1  0
  8 14  1  0
 10 14  1  0
 12 14  2  0
 13 14  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
30885

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfacetamide sodium (USP)"

> <Canonical_Smiles>
CC(=NS(=O)(=O)c1ccc(N)cc1)[O-]

> <MMDid>
39128

> <Molecular_Formula>
C8H9N2O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
213.03284

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
30886

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminosalicylate sodium (USP)"

> <Canonical_Smiles>
Nc1ccc(C(=O)O)c([O-])c1

> <MMDid>
39129

> <Molecular_Formula>
C7H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
152.03422

$$$$

  SciTegic01210911002D

 82 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  1 21  1  0
  2 21  1  0
  9 22  2  0
 10 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 11 25  2  0
 12 25  1  0
 17 26  1  0
 19 26  1  0
 19 27  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 29 30  1  0
 21 31  1  0
 30 31  2  0
 23 32  1  0
 29 32  2  0
 30 33  1  0
 24 34  1  0
 25 35  1  0
 33 35  2  0
 18 36  1  0
 31 36  1  0
 32 36  1  0
 26 37  1  1
 27 38  1  1
 28 39  2  0
 28 40  1  0
 33 41  1  0
 44 46  2  0
 44 47  1  0
 45 48  2  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 48 52  1  0
 49 53  2  0
 54 56  1  0
 55 57  2  0
 58 59  1  0
 42 62  1  0
 43 62  1  0
 50 63  2  0
 51 63  1  0
 54 64  2  0
 55 64  1  0
 56 65  2  0
 57 65  1  0
 52 66  2  0
 53 66  1  0
 58 67  1  0
 60 67  1  0
 60 68  1  0
 61 68  1  0
 61 69  1  0
 63 70  1  0
 70 71  1  0
 62 72  1  0
 71 72  2  0
 64 73  1  0
 70 73  2  0
 71 74  1  0
 65 75  1  0
 66 76  1  0
 74 76  2  0
 59 77  1  0
 72 77  1  0
 73 77  1  0
 67 78  1  1
 68 79  1  1
 69 80  2  0
 69 81  1  0
 74 82  1  0
M  CHG  2  40  -1  41  -1
M  END
> <Source_Id>
30896

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atorvastatin calcium (USAN)"

> <Canonical_Smiles>
CC(C)c1c(C(=Nc2ccccc2)O)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@H](O)C[C@H](O)CC(=O)O.CC(C)c5c(C(=Nc6ccccc6)[O-])c(c7ccccc7)c(c8ccc(F)cc8)n5CC[C@H](O)C[C@H](O)CC(=O)[O-]

> <MMDid>
39130

> <Molecular_Formula>
C66H68F2N4O10

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
4

> <O_Count>
10

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1114.4892544

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 15  1  0
  2 15  1  0
  3 16  1  0
  4 16  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  1  0
 12 19  1  0
 12 20  1  0
 13 20  1  0
 11 21  1  0
 14 22  1  0
 13 23  1  0
 17 24  1  0
 21 24  2  0
 22 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  1  0
 22 26  2  0
 18 27  1  0
 25 28  2  0
 26 28  1  0
 19 29  1  1
 20 30  1  1
 23 31  2  0
 23 32  1  0
  5 33  1  0
 14 33  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
30898

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cerivastatin sodium (JAN/USAN)"

> <Canonical_Smiles>
COCc1c(nc(C(C)C)c(\C=C\[C@H](O)C[C@H](O)CC(=O)[O-])c1c2ccc(F)cc2)C(C)C

> <MMDid>
39131

> <Molecular_Formula>
C26H33FNO5

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
458.2337282

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  1 15  1  0
  2 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
  5 20  2  0
  6 21  2  0
 20 21  1  0
 12 22  1  0
 14 23  1  0
 16 24  1  0
 20 24  1  0
 22 24  2  0
 17 25  1  0
 15 26  1  0
 21 26  1  0
 22 26  1  0
 18 27  1  1
 19 28  1  1
 23 29  2  0
 23 30  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
30900

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fluvastatin sodium (JAN/USAN)"

> <Canonical_Smiles>
CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(=O)[O-])c(c2ccc(F)cc2)c3ccccc13

> <MMDid>
39132

> <Molecular_Formula>
C24H25FNO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
410.1762132

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  7  8  1  0
 13  2  1  1
  4 13  1  0
 14  3  1  1
  5 14  1  0
  6 15  1  0
  9 15  2  0
  7 16  1  0
 10 16  1  0
  9 17  1  0
 11 17  1  0
 10 18  1  0
 12 18  1  0
 19  8  1  1
 14 19  1  0
 11 20  1  0
 12 21  1  0
 22 15  1  1
 19 22  1  0
 20 22  1  0
 13 23  1  0
 16 24  1  1
 17 25  1  1
 18 26  1  1
 21 27  2  0
 21 28  1  0
 23 29  2  0
 20 30  1  1
 23 30  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
30901

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pravastatin sodium (JP15/USAN)"

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]12

> <MMDid>
39133

> <Molecular_Formula>
C23H35O7

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
423.237731

$$$$

  SciTegic01210911002D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  8 11  1  0
  9 12  1  0
  6 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  1 21  1  0
 22 11  1  1
 17 22  1  0
 23 12  1  1
 18 23  1  0
 22 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 21 25  2  0
 26 20  1  1
 17 27  1  0
 16 28  2  0
 21 28  1  0
 19 29  1  0
 26 29  1  0
 25 30  1  0
 27 31  1  1
  2 32  1  0
  3 32  1  0
  4 32  1  0
 26 33  1  0
 30 33  2  0
 31 34  2  0
 32 34  1  0
 18 35  1  0
 19 35  1  0
 27 35  1  0
 28 36  1  0
 29 37  1  1
 30 38  1  0
 31 39  1  0
 20 40  1  0
 24 40  1  0
M  END
> <Source_Id>
30905

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nelfinavir mesilate (JAN)"

> <Canonical_Smiles>
Cc1c(O)cccc1C(=N[C@H](CSc2ccccc2)[C@@H](O)CN3C[C@@H]4CCCC[C@@H]4C[C@@H]3C(=NC(C)(C)C)O)O

> <MMDid>
39134

> <Molecular_Formula>
C32H45N3O4S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.313078

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  4  1  0
  3  5  2  0
  3  6  1  0
  2  7  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  9 12  1  0
  8 13  1  0
 10 14  2  0
 11 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
30908

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diclofenac potassium (USAN)"

> <Canonical_Smiles>
[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <MMDid>
39135

> <Molecular_Formula>
C14H10Cl2NO2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
294.00831042

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  5 14  1  0
  7 15  2  0
  8 15  1  1
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  1 20  1  0
 18 20  1  0
  2 21  1  0
  5 21  1  0
 19 21  2  0
  9 22  1  0
 10 22  1  0
 11 22  1  0
  7 23  1  0
 10 24  2  0
 12 25  2  0
 12 26  1  0
  3 27  1  0
 11 27  1  1
  4 28  1  0
 13 28  1  0
 13 29  1  0
 20 29  1  0
M  CHG  3  18  -1  21   1  23  -1
M  END
> <Source_Id>
30910

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefazolin sodium (JP15/USP)"

> <Canonical_Smiles>
CN1[N-]N=C(SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])C[N+]4=NN=NC4)C3=O)C(=O)O)S1

> <MMDid>
39136

> <Molecular_Formula>
C13H14N9O4S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
456.03254

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  1  8  1  0
  6  9  1  0
  7  9  1  0
  3 10  2  0
  5 10  1  0
  5 11  1  0
  9 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 11 17  2  0
 12 17  1  1
 13 18  1  0
 14 18  1  0
 15 18  1  0
  8 19  2  0
 11 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  6 24  1  0
  8 24  1  0
  4 25  1  0
 10 25  1  0
  7 26  1  0
 15 26  1  1
M  CHG  1  20  -1
M  END
> <Source_Id>
30912

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefalotin sodium (JP15)"

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C([O-])Cc3cccs3)C2=O)C(=O)O

> <MMDid>
39137

> <Molecular_Formula>
C16H15N2O6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
395.036606

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  9  1  0
  6 10  1  0
  7 10  1  0
  2 11  2  0
  3 11  1  0
  8 12  1  0
 10 14  2  0
 13 15  1  0
 13 16  1  0
 14 17  1  0
  4 18  2  0
  5 18  1  0
 12 19  2  0
 13 19  1  1
 14 20  1  0
 15 20  1  0
 16 20  1  0
  9 21  2  0
 12 22  1  0
 15 23  2  0
 17 24  2  0
 17 25  1  0
  6 26  1  0
  9 26  1  0
  8 27  1  0
 11 27  1  0
  7 28  1  0
 16 28  1  1
M  CHG  1  22  -1
M  END
> <Source_Id>
30913

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefapirin sodium (JP15)"

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C([O-])CSc3ccncc3)C2=O)C(=O)O

> <MMDid>
39138

> <Molecular_Formula>
C17H16N3O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
422.047505

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 12 20  1  1
 15 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  1 24  1  0
 19 24  1  0
 23 24  1  0
 13 25  1  0
 16 25  1  0
 17 25  1  0
  9 26  2  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
  9 31  1  0
 14 31  1  1
  7 32  1  0
 17 32  1  1
  8 33  1  0
 19 33  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
30914

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefamandole nafate (USP)"

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])[C@@H](OC=O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
39139

> <Molecular_Formula>
C19H17N6O6S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
489.064552

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  8  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 12 15  1  0
 13 15  1  0
  3 16  3  0
  9 17  2  0
 15 17  1  1
 14 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 14 21  1  0
 20 21  1  0
 10 22  1  0
 12 22  1  0
 13 22  1  0
  9 23  1  0
 11 24  2  0
 11 25  1  0
 12 26  2  0
  2 27  1  0
 15 27  1  0
  4 28  1  0
  7 28  1  0
  5 29  1  0
 13 29  1  1
  6 30  1  0
 14 30  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
30916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefmetazole sodium (JP15/USP)"

> <Canonical_Smiles>
CO[C@]1(N=C([O-])CSCC#N)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
39140

> <Molecular_Formula>
C15H16N7O5S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
470.036957

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 18 34  1  0
  8 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  2  0
M  CHG  2  26  -1  29  -1
M  END
> <Source_Id>
30917

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefonicid sodium (USP)"

> <Canonical_Smiles>
O[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3CS(=O)(=O)O)[O-])c4ccccc4

> <MMDid>
39141

> <Molecular_Formula>
C18H16N6O8S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
540.018079

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  6  8  1  0
  7  8  1  0
  3  9  2  0
  5  9  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 10 18  2  0
 16 18  1  1
 11 19  1  0
 13 19  1  0
 14 19  1  0
 10 20  1  0
 12 21  2  0
 12 22  1  0
 13 23  2  0
 15 24  1  0
  1 25  1  0
 16 25  1  0
  6 26  1  0
 15 26  1  0
  4 27  1  0
  9 27  1  0
  7 28  1  0
 14 28  1  1
M  CHG  1  20  -1
M  END
> <Source_Id>
30918

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefoxitin sodium (JAN/USP)"

> <Canonical_Smiles>
CO[C@]1(N=C([O-])Cc2cccs2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)COC(=N)O

> <MMDid>
39142

> <Molecular_Formula>
C16H16N3O7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
426.04242

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  5  7  1  0
  6  7  1  0
  3  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
 10 18  1  1
 12 18  2  0
  9 19  2  0
 11 20  1  0
 13 20  1  0
 14 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 16 25  1  0
  1 26  1  0
 19 26  1  0
  4 27  1  0
  8 27  1  0
  5 28  1  0
 16 28  1  0
  6 29  1  0
 14 29  1  1
M  CHG  1  21  -1
M  END
> <Source_Id>
30920

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefuroxime sodium (JP15/USP)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=N)O)[O-])\c3occc3

> <MMDid>
39143

> <Molecular_Formula>
C16H15N4O8S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
423.060513

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 10 12  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  9 17  1  0
 11 18  1  1
 12 19  1  0
 14 19  2  0
 10 20  1  0
 13 20  1  0
 15 20  1  0
 14 21  1  0
 15 22  2  0
 16 23  2  0
 16 24  1  0
M  END
> <Source_Id>
30921

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Loracarbef (USP)"

> <Canonical_Smiles>
N[C@H](C(=NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)O)c3ccccc3

> <MMDid>
39144

> <Molecular_Formula>
C16H16ClN3O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.08293471

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  4 12  2  0
  5 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
 12 15  1  0
 13 17  2  0
 15 18  1  0
 16 19  1  0
 20 21  1  0
 16 22  1  0
 17 23  1  0
 16 26  1  1
 18 26  2  0
 15 27  1  1
 24 27  2  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 25 31  1  0
 30 31  1  0
  3 32  1  0
  8 32  1  0
 20 32  1  0
  9 33  1  0
 21 33  1  0
 24 33  1  0
 17 34  1  0
 19 34  1  0
 22 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  2  0
 20 38  2  0
 21 39  2  0
 23 40  2  0
 23 41  1  0
 24 42  1  0
 10 43  1  0
 22 43  1  1
 11 44  1  0
 25 44  1  0
M  CHG  1  35  -1
M  END
> <Source_Id>
30923

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefoperazone sodium (JP15/USP)"

> <Canonical_Smiles>
CCN1CCN(C(=N[C@H](C(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)c5ccc([O-])cc5)O)C(=O)C1=O

> <MMDid>
39145

> <Molecular_Formula>
C25H26N9O8S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
9

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
644.134029

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  3  7  1  0
  4  7  1  0
  5  8  2  0
  8  9  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  8 18  1  0
 16 18  1  0
 10 19  1  1
 12 19  2  0
  9 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
  6 22  2  0
 12 23  1  0
 13 24  2  0
 15 25  2  0
 15 26  1  0
  2 27  1  0
 20 27  1  0
  3 28  1  0
  6 28  1  0
  4 29  1  0
 14 29  1  1
  5 30  1  0
 16 30  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
30924

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefotaxime sodium (JP15/USP)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)[O-])\C3=CSC(=N)N3

> <MMDid>
39146

> <Molecular_Formula>
C16H16N5O7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
454.048568

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  2  0
  2  6  2  0
  5  7  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
  8 16  1  1
  9 16  2  0
  7 17  2  0
  6 18  1  0
 10 18  1  0
 11 18  1  0
  9 19  1  0
 10 20  2  0
 12 21  2  0
 12 22  1  0
  1 23  1  0
 17 23  1  0
  3 24  1  0
 11 24  1  1
  4 25  1  0
 13 25  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
30928

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ceftizoxime sodium (JP15/USP)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)[O-])\C3=CSC(=N)N3

> <MMDid>
39147

> <Molecular_Formula>
C13H12N5O5S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
382.027438

$$$$

  SciTegic01210911002D

 72 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
 12 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 17 19  2  0
  7 20  1  0
 17 20  1  0
  9 21  1  1
 11 21  2  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
  8 24  2  0
  1 25  1  0
 18 25  2  0
 23 25  1  0
 10 26  1  0
 14 26  1  0
 15 26  1  0
 11 27  1  0
 12 28  2  0
 13 29  1  0
 14 30  2  0
 16 31  2  0
 16 32  1  0
  2 33  1  0
 24 33  1  0
  3 34  1  0
 15 34  1  1
  5 35  1  0
 17 35  1  0
  4 36  1  0
 18 36  1  0
 39 42  1  0
 40 42  1  0
 41 43  2  0
 43 44  1  0
 42 46  2  0
 44 47  1  0
 48 49  1  0
 45 50  1  0
 45 51  1  0
 46 52  1  0
 53 55  2  0
 43 56  1  0
 53 56  1  0
 45 57  1  1
 47 57  2  0
 48 58  1  0
 54 58  1  0
 49 59  2  0
 44 60  2  0
 37 61  1  0
 54 61  2  0
 59 61  1  0
 46 62  1  0
 50 62  1  0
 51 62  1  0
 47 63  1  0
 48 64  2  0
 49 65  1  0
 50 66  2  0
 52 67  2  0
 52 68  1  0
 38 69  1  0
 60 69  1  0
 39 70  1  0
 51 70  1  1
 41 71  1  0
 53 71  1  0
 40 72  1  0
 54 72  1  0
M  CHG  8  25   1  27  -1  29  -1  32  -1  61   1  63  -1  65  -1  68  -1
M  END
> <Source_Id>
30929

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ceftriaxone sodium (JP15/USP)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC3=[N+](C)N=C([O-])C(=O)N3)[O-])\C4=CSC(=N)N4.CO\N=C(/C(=N[C@@H]5[C@@H]6SCC(=C(N6C5=O)C(=O)[O-])CSC7=[N+](C)N=C([O-])C(=O)N7)[O-])\C8=CSC(=N)N8

> <MMDid>
39148

> <Molecular_Formula>
C36H32N16O14S6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1104.058624

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
 13 14  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
  2 21  1  0
  3 21  1  0
 16 21  1  0
 15 22  1  1
 17 22  2  0
 16 23  1  0
 18 23  1  0
 19 23  1  0
 17 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
  4 28  1  0
 13 28  1  0
 19 29  1  1
 21 29  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
30933

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nafcillin sodium (USP)"

> <Canonical_Smiles>
CCOc1ccc2ccccc2c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)[O-]

> <MMDid>
39149

> <Molecular_Formula>
C21H21N2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
413.11657

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 13 20  1  1
 15 20  2  0
 12 21  2  0
 14 22  1  0
 16 22  1  0
 17 22  1  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  9 27  1  0
 21 27  1  0
 17 28  1  1
 19 28  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
30934

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxacillin sodium (JAN/USP)"

> <Canonical_Smiles>
Cc1onc(c2ccccc2)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)[O-]

> <MMDid>
39150

> <Molecular_Formula>
C19H18N3O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
400.096169

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
M  CHG  6   8  -1  10  -1  12  -1  21  -1  23  -1  25  -1
M  END
> <Source_Id>
30937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium citrate (USP)"

> <Canonical_Smiles>
OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
39151

> <Molecular_Formula>
C12H10O14

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
378.003766

$$$$

  SciTegic01210911002D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  1
  4 11  1  1
  5 12  1  1
  6 13  1  0
  7 14  2  0
  7 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  1
 18 25  1  1
 19 26  1  1
 20 27  1  1
 21 28  1  0
 22 29  2  0
 22 30  1  0
M  CHG  2  15  -1  30  -1
M  END
> <Source_Id>
30938

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium gluceptate (USP)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)[O-]

> <MMDid>
39152

> <Molecular_Formula>
C14H26O16

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
450.120992

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  2  13  -1  26  -1
M  END
> <Source_Id>
30939

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium gluconate (USP)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
39153

> <Molecular_Formula>
C12H22O14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
390.099862

$$$$

  SciTegic01210911002D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  CHG  2   6  -1  12  -1
M  END
> <Source_Id>
30940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium lactate (USP)"

> <Canonical_Smiles>
CC(O)C(=O)[O-].CC(O)C(=O)[O-]

> <MMDid>
39154

> <Molecular_Formula>
C6H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
178.046642

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4 13  1  0
  7 13  1  0
  8 13  1  0
  9 13  2  0
  4 14  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
M  CHG  1   7  -1
M  END
> <Source_Id>
30942

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alendronate sodium hydrate (JAN)"

> <Canonical_Smiles>
NCCCC(O)(P(=O)(O)O)P(=O)(O)[O-]

> <MMDid>
39155

> <Molecular_Formula>
C4H12NO7P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
248.008354

$$$$

  SciTegic01210911002D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  CHG  3   2  -1   6  -1  10  -1
M  END
> <Source_Id>
30943

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gallium nitrate (USAN)"

> <Canonical_Smiles>
[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O

> <MMDid>
39156

> <Molecular_Formula>
N3O9

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
185.96181

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3 12  1  0
  6 12  1  0
  7 12  1  0
  8 12  2  0
  3 13  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
M  CHG  2   6  -1   7  -1
M  END
> <Source_Id>
30944

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pamidronate disodium hydrate (JAN)"

> <Canonical_Smiles>
NCCC(O)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
39157

> <Molecular_Formula>
C3H9NO7P2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
232.98433

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  2  0
  5  8  1  0
  7  9  1  0
  7 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  7 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  CHG  1  10  -1
M  END
> <Source_Id>
30945

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Risedronate sodium (USAN)"

> <Canonical_Smiles>
OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)[O-]

> <MMDid>
39158

> <Molecular_Formula>
C7H10NO7P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
281.992704

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  9 10  1  0
  2 13  1  0
  3 13  1  0
 12 13  2  0
  4 14  2  0
  5 14  1  0
 11 14  1  0
  6 15  1  0
  9 15  1  0
  7 16  2  0
  8 16  1  0
 11 17  1  0
 17 18  1  0
 12 20  1  0
 15 20  2  0
 18 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  2  0
 10 24  1  0
 16 24  1  0
 17 25  1  0
 19 25  1  0
M  END
> <Source_Id>
30947

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pioglitazone hydrochloride (JAN/USP)"

> <Canonical_Smiles>
CCc1ccc(CCOc2ccc(CC3SC(=O)N=C3O)cc2)nc1

> <MMDid>
39159

> <Molecular_Formula>
C19H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.119464

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  1  9  1  0
  3 10  1  0
  7 10  2  0
  9 10  1  0
  5 11  2  0
  7 11  1  0
  4 12  1  0
  8 12  2  0
 11 12  1  0
  6 13  2  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 13 17  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
30968

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naproxen sodium (USP)"

> <Canonical_Smiles>
COc1ccc2cc(ccc2c1)C(C)C(=O)[O-]

> <MMDid>
39160

> <Molecular_Formula>
C14H13O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
229.085921

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
30969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Betamethasone sodium phosphate (JP15/USP)"

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
39161

> <Molecular_Formula>
C22H28FO8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
470.1494872

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
30972

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexamethasone sodium phosphate (JAN/USP)"

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
39162

> <Molecular_Formula>
C22H28FO8P

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
470.1494872

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 13 22  2  0
 16 23  1  1
 17 24  2  0
 21 25  1  1
 11 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  CHG  2  26  -1  27  -1
M  END
> <Source_Id>
30974

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydrocortisone sodium phosphate (JP15/USP)"

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COP(=O)([O-])[O-])[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
39163

> <Molecular_Formula>
C21H29O8P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
440.158909

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
30975

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydrocortisone sodium succinate (JP15/USP)"

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
39164

> <Molecular_Formula>
C25H33O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
461.216996

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 13 22  2  0
 16 23  1  1
 17 24  2  0
 21 25  1  1
 11 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  CHG  2  26  -1  27  -1
M  END
> <Source_Id>
30978

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prednisolone sodium phosphate (JAN/USP)"

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]

> <MMDid>
39165

> <Molecular_Formula>
C21H27O8P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
438.143259

$$$$

  SciTegic01210911002D

 85 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  1 29  1  0
  2 29  1  0
 19 29  1  0
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  8 35  2  0
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 24 59  1  0
 28 59  2  0
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 55 60  1  0
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 35 61  1  0
 25 62  1  0
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 43 72  1  0
 54 72  1  0
 27 73  1  0
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 45 76  1  0
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 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  1  0
 52 83  1  0
 53 84  1  0
 54 85  2  0
M  END
> <Source_Id>
30985

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gonadorelin hydrochloride (USP)"

> <Canonical_Smiles>
CC(C)CC(N=C(O)CN=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NCC(=N)O)O)O

> <MMDid>
39166

> <Molecular_Formula>
C55H75N17O13

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1181.573028

$$$$

  SciTegic01210911002D

100106  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 18  2  0
 16 19  1  0
 17 20  2  0
 21 22  1  0
  7 23  1  0
  8 24  1  0
  1 36  1  0
  2 36  1  0
 25 36  1  0
 16 37  2  0
 17 37  1  0
 27 37  1  0
 15 38  1  0
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 28 38  1  0
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 18 39  1  0
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 30 42  1  0
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 28 50  1  0
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 30 52  1  0
 34 53  1  0
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 33 55  1  0
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 46 57  1  0
 48 58  1  0
 49 59  1  0
 50 60  1  0
 51 61  1  0
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 66 68  2  0
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 32 70  1  0
 35 70  2  0
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 31 72  1  0
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 64 73  2  0
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 42 74  1  0
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 56 75  2  0
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 58 76  2  0
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 60 77  2  0
 50 78  1  0
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 63 79  2  0
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 62 80  2  0
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 57 81  2  0
 53 82  1  0
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 24 83  1  0
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 56 87  1  0
 57 88  1  0
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 59 90  1  0
 60 91  1  0
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 62 93  1  0
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 65 96  2  0
 97 98  1  0
 98 99  2  0
 98100  1  0
M  END
> <Source_Id>
30987

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nafarelin acetate (JAN/USAN)"

> <Canonical_Smiles>
CC(C)CC(N=C(O)C(Cc1ccc2ccccc2c1)N=C(O)C(Cc3ccc(O)cc3)N=C(O)C(CO)N=C(O)C(Cc4c[nH]c5ccccc45)N=C(O)C(Cc6cnc[nH]6)N=C(O)C7CCC(=N7)O)C(=NC(CCCNC(=N)N)C(=O)N8CCCC8C(=NCC(=N)O)O)O.CC(=O)O

> <MMDid>
39167

> <Molecular_Formula>
C68H87N17O15

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
17

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1381.656758

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  5
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 11  1  0
  6 11  1  0
  6 12  1  1
M  CHG  1  12  -1
M  END
> <Source_Id>
30988

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aurothioglucose (USP)"

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([S-])[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
39168

> <Molecular_Formula>
C6H11O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
195.032172

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  2  9  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source_Id>
30989

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium aurothiomalate (JP15)"

> <Canonical_Smiles>
[O-]C(=O)CC(S)C(=O)[O-]

> <MMDid>
39169

> <Molecular_Formula>
C4H4O4S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
147.981933

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  2 11  1  0
  3 11  1  0
  4 11  1  0
  9 11  1  0
 10 12  1  0
M  CHG  2  11   1  12  -1
M  END
> <Source_Id>
30990

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Edrophonium chloride (JP15/USP/INN)"

> <Canonical_Smiles>
CC[N+](C)(C)c1cccc([O-])c1

> <MMDid>
39170

> <Molecular_Formula>
C10H15NO

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.115364

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  5  6  1  0
  7  8  2  0
  2  9  1  0
  3  9  1  0
  4  9  1  0
  5  9  1  0
  7 10  1  0
  6 11  1  0
  7 11  1  0
M  CHG  2   9   1  10  -1
M  END
> <Source_Id>
30994

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bethanechol chloride (JP15/USP)"

> <Canonical_Smiles>
CC(C[N+](C)(C)C)OC(=N)[O-]

> <MMDid>
39171

> <Molecular_Formula>
C7H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.121178

$$$$

  SciTegic01210911002D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 17 19  1  0
 18 20  1  0
 13 23  2  0
 21 23  1  0
 14 24  2  0
 22 24  1  0
 15 25  2  0
 23 25  1  0
 16 26  2  0
 24 26  1  0
 27 28  1  0
 25 29  1  0
 26 30  1  0
 17 31  1  0
 27 31  2  0
 18 32  1  0
 28 32  2  0
  5 33  1  0
  6 33  1  0
 19 33  1  0
 21 33  1  0
  7 34  1  0
  8 34  1  0
 20 34  1  0
 22 34  1  0
 27 35  1  0
 28 36  1  0
M  CHG  4  33   1  34   1  35  -1  36  -1
M  END
> <Source_Id>
30995

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ambenonium chloride (JP15/INN)"

> <Canonical_Smiles>
CC[N+](CC)(CCN=C([O-])C(=NCC[N+](CC)(CC)Cc1ccccc1Cl)[O-])Cc2ccccc2Cl

> <MMDid>
39172

> <Molecular_Formula>
C28H40Cl2N4O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.25283142

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
  3 19  1  0
  4 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 16 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  0
 17 25  1  0
 18 25  1  0
 19 25  1  0
 22 26  1  0
M  CHG  2  25   1  26  -1
M  END
> <Source_Id>
30999

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isopropamide iodide (JAN/USP/INN)"

> <Canonical_Smiles>
CC(C)[N+](C)(CCC(C(=N)[O-])(c1ccccc1)c2ccccc2)C(C)C

> <MMDid>
39173

> <Molecular_Formula>
C23H32N2O

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.251463

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
31004

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levothyroxine sodium (JP15/USP)"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
39174

> <Molecular_Formula>
C15H10I4NO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
775.678307

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
 14 23  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
31005

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Liothyronine sodium (JP15/USAN)"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O

> <MMDid>
39175

> <Molecular_Formula>
C15H11I3NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
649.781664

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
31006

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diatrizoate sodium (USP)"

> <Canonical_Smiles>
CC(=Nc1c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c1I)O

> <MMDid>
39176

> <Molecular_Formula>
C11H8I3N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
612.761263

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  4  1  0
  3  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  6 17  1  0
 10 18  2  0
 10 19  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
31007

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium iopodate (JAN)"

> <Canonical_Smiles>
CN(C)\C=N\c1c(I)cc(I)c(CCC(=O)[O-])c1I

> <MMDid>
39177

> <Molecular_Formula>
C12H12I3N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
596.802733

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
 15  2  1  1
 13 15  1  0
  9 16  1  0
 13 16  1  0
 14 16  2  0
  7 17  2  0
  8 18  2  0
 17 18  1  0
 10 19  1  0
 14 20  1  0
 19 20  2  0
 11 22  1  0
 15 22  1  0
  3 25  1  0
 19 25  1  0
  4 26  1  0
 17 26  1  0
 12 27  1  0
 18 27  1  0
 20 28  1  0
 21 28  1  0
 23 28  2  0
 24 28  2  0
M  END
> <Source_Id>
31015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tamsulosin hydrochloride (JP15/USAN)"

> <Canonical_Smiles>
CCOc1ccccc1OCCN[C@@H](C)Cc2ccc(OC)c(c2)S(=O)(=O)N

> <MMDid>
39178

> <Molecular_Formula>
C20H28N2O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
408.171894

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 10 18  1  0
 17 18  1  0
 12 19  1  1
 15 20  2  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
31016

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levobunolol hydrochloride (JAN/USP)"

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12

> <MMDid>
39179

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  80  -1
M  END
> <Source_Id>
31018

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydroxocobalamin (JAN/USP/INN)"

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)[O-])C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)O[C@@H]6[C@H](
O)[C@@H](O[C@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
39180

> <Molecular_Formula>
C62H87N13O14P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1268.621662

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
  5 15  1  0
  3 16  1  0
  6 18  1  0
 11 18  1  0
 12 18  1  0
  7 19  2  0
  8 19  1  0
 17 19  1  0
  9 20  2  0
 10 20  1  0
 21 17  1  1
 21 22  1  0
 13 23  1  0
 14 23  1  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 15 29  1  0
 20 29  1  0
 16 30  1  0
 24 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
31020

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tirofiban hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O

> <MMDid>
39181

> <Molecular_Formula>
C22H36N2O5S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.234494

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
31035

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzylpenicillin potassium (JP15)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39182

> <Molecular_Formula>
C16H17N2O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
333.090355

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  8  1  1  1
  9  2  1  1
  6 10  1  0
  7 10  1  0
  6 11  1  0
  4 12  1  0
 11 12  1  0
  9 13  1  0
  8 14  1  0
 13 14  1  0
  8 16  1  0
 15 16  2  0
 13 17  1  1
 15 18  1  0
  3 19  1  0
  5 19  1  0
  7 20  1  0
 11 20  1  0
 14 21  1  1
 15 21  1  0
 17 21  1  0
  9 22  1  0
 12 23  1  1
 17 24  2  0
 18 25  2  0
 18 26  1  0
 10 27  1  1
 16 27  1  0
M  END
> <Source_Id>
31040

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lenapenem hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CNCC[C@H](O)C1C[C@H](CN1)SC2=C(N3[C@@H]([C@@H]2C)[C@H]([C@H](C)O)C3=O)C(=O)O

> <MMDid>
39183

> <Molecular_Formula>
C18H29N3O5S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.182793

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  6  1  0
  4  7  2  0
  5  7  1  0
  7  8  1  0
  2 10  1  0
  8 11  2  0
  4 12  1  0
  6 12  2  0
  5 13  1  0
  9 13  2  0
  6 14  1  0
  8 14  1  0
  3 16  1  0
  9 16  1  0
 15 16  1  0
  9 17  1  0
 15 18  2  0
M  END
> <Source_Id>
31041

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nimustine hydrochloride (JAN)"

> <Canonical_Smiles>
CC1=NC=C(CN=C(O)N(CCCl)N=O)C(=N)N1

> <MMDid>
39184

> <Molecular_Formula>
C9H13ClN6O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.07885171

$$$$

  SciTegic01210911002D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
 18 19  1  0
 18 21  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 19 25  1  0
 23 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  1
 23 30  1  0
M  CHG  2  13  -1  15  -1
M  END
> <Source_Id>
31058

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium pantothenate (JP15/USP/INN)"

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCC(=O)[O-])[O-]

> <MMDid>
39185

> <Molecular_Formula>
C18H32N2O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
436.2046

$$$$

  SciTegic01210911002D

 16 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  9 12  2  0
 10 12  1  0
 11 12  1  0
 13 16  2  0
 14 16  1  0
 15 16  1  0
M  CHG  8   2  -1   3  -1   6  -1   7  -1  10  -1  11  -1  14  -1  15  -1
M  END
> <Source_Id>
31060

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talc (JP15/USP)"

> <Canonical_Smiles>
[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-]

> <MMDid>
39186

> <Molecular_Formula>
O12Si4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
4

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
303.842296

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  1  6  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
 12 14  1  0
 13 15  2  0
 14 15  2  0
  4 16  1  0
  9 16  1  0
 10 16  1  0
 10 17  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
31063

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pemirolast potassium (JAN/USAN)"

> <Canonical_Smiles>
CC1=CC=CN2C(=O)C(=CN=C12)C3=NN=[N-]=N3

> <MMDid>
39187

> <Molecular_Formula>
C10H7N6O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
227.067585

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 13 11  1  1
 10 15  1  0
 15 12  1  1
 13 15  1  0
 14 15  1  0
 11 16  1  0
  3 17  1  0
  4 17  1  0
 14 17  1  0
 14 18  2  0
M  END
> <Source_Id>
31080

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Milnacipran hydrochloride (JAN)"

> <Canonical_Smiles>
CCN(CC)C(=O)[C@@]1(C[C@H]1CN)c2ccccc2

> <MMDid>
39188

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  7  2  0
  6  8  2  0
  5 10  1  0
  6 11  1  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 12 16  2  0
 10 17  2  0
 16 17  1  0
 11 18  2  0
 16 18  1  0
 13 19  2  0
 17 19  1  0
 14 20  2  0
 18 20  1  0
  1 21  1  0
  2 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
 15 22  1  0
M  END
> <Source_Id>
31083

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Melitracen hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CN(C)CCC=C1c2ccccc2C(C)(C)c3ccccc13

> <MMDid>
39189

> <Molecular_Formula>
C21H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.198699

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  6 12  2  0
  7 16  2  0
  8 16  1  0
 10 16  1  0
 17 11  1  1
 15 18  1  0
  9 19  2  0
 13 20  1  0
 20 19  1  1
 14 21  1  0
 18 22  1  0
 17 23  1  0
 17 24  1  0
 18 24  1  1
 13 25  1  0
 14 25  1  0
 22 25  1  0
 21 26  2  0
 21 27  1  0
 22 28  2  0
 23 29  2  0
  2 30  1  0
 23 30  1  0
 12 31  1  0
 19 31  1  0
 15 32  1  0
 20 32  1  0
M  END
> <Source_Id>
31091

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Temocapril hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]2CS[C@H](CN(CC(=O)O)C2=O)c3cccs3

> <MMDid>
39190

> <Molecular_Formula>
C23H28N2O5S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.143965

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  CHG  2  13  -1  26  -1
M  END
> <Source_Id>
31096

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zinc undecylenate (JAN/USP)"

> <Canonical_Smiles>
[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C

> <MMDid>
39191

> <Molecular_Formula>
C22H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
366.275912

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
  1 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 11 19  1  0
  5 20  1  0
  7 20  1  0
 12 20  1  0
  8 21  1  0
  9 21  1  0
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
M  CHG  3  24  -1  26  -1  28  -1
M  END
> <Source_Id>
31108

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadoteridol (JAN/USP/INN)"

> <Canonical_Smiles>
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1

> <MMDid>
39192

> <Molecular_Formula>
C17H29N4O7

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
401.201979

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
 19 20  1  0
 11 23  2  0
 12 23  1  0
 21 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  2  0
 16 25  1  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
 22 26  1  0
  4 27  1  0
  5 27  1  0
 22 27  1  0
 24 27  1  0
  6 28  1  0
  7 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  0
 19 29  1  0
 20 30  1  0
 25 30  1  0
M  CHG  1  28   1
M  END
> <Source_Id>
31110

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzethonium chloride (JP15/USP/INN)"

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1

> <MMDid>
39193

> <Molecular_Formula>
C27H42NO2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
412.322103

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  1 12  1  0
 11 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 10 17  2  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 12 18  1  0
 11 19  1  0
 13 19  1  0
 16 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
31112

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isothipendyl hydrochloride (JAN)"

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3cccnc13)N(C)C

> <MMDid>
39194

> <Molecular_Formula>
C16H19N3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.129968

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
  9 15  1  0
 10 17  2  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  1  0
 16 19  1  0
 17 20  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 21 23  2  0
 19 24  1  0
 21 24  1  0
M  END
> <Source_Id>
31132

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperidolate hydrochloride (JAN)"

> <Canonical_Smiles>
CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3

> <MMDid>
39195

> <Molecular_Formula>
C21H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.188529

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  3  9  1  0
  7  9  1  0
  8 10  2  0
  4 11  1  0
  8 11  1  0
M  CHG  1   9   1
M  END
> <Source_Id>
31140

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carpronium chloride (JAN/INN)"

> <Canonical_Smiles>
COC(=O)CCC[N+](C)(C)C

> <MMDid>
39196

> <Molecular_Formula>
C8H18NO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
160.134303

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  2 17  1  0
  3 17  1  0
 12 17  1  0
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  9 24  1  0
 10 24  1  0
 15 25  1  1
 17 25  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
31143

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenethicillin potassium (JP15)"

> <Canonical_Smiles>
CC(Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
39197

> <Molecular_Formula>
C17H19N2O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
363.10092

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  6  1  0
  4  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 12  1  0
  5 13  2  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 17 11  1  1
 10 18  2  0
 17 18  1  0
  1 19  1  0
 12 19  1  0
 16 20  1  0
 17 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
31144

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Duloxetine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CNCC[C@@H](Oc1cccc2ccccc12)c3cccs3

> <MMDid>
39198

> <Molecular_Formula>
C18H19NOS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.118735

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  7  8  1  0
M  END
> <Source_Id>
31152

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Betazole hydrochloride (JAN)"

> <Canonical_Smiles>
NCCc1cc[nH]n1

> <MMDid>
39199

> <Molecular_Formula>
C5H9N3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.079647

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  6  1  0
  3  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  2  9  2  0
  3 12  1  0
  4 12  1  0
  4 13  1  0
  5 13  1  0
 10 13  2  0
 11 13  2  0
M  CHG  1   6  -1
M  END
> <Source_Id>
31161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acetazolamide sodium (JAN)"

> <Canonical_Smiles>
CC(=O)[N-]c1nnc(s1)S(=O)(=O)N

> <MMDid>
39200

> <Molecular_Formula>
C4H5N4O3S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
220.979759

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  2  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
 18 20  1  0
 13 21  1  0
 14 21  1  0
 15 22  1  0
 17 22  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
31165

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiemonium iodide (JAN/INN)"

> <Canonical_Smiles>
C[N+]1(CCC(O)(c2ccccc2)c3cccs3)CCOCC1

> <MMDid>
39201

> <Molecular_Formula>
C18H24NO2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
318.153324

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
M  CHG  1  20  -1
M  END
> <Source_Id>
31170

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Omeprazole sodium (USAN)"

> <Canonical_Smiles>
COc1ccc2nc([n-]c2c1)S(=O)Cc3ncc(C)c(OC)c3C

> <MMDid>
39202

> <Molecular_Formula>
C17H18N3O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
344.106339

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1 10  1  0
  2 10  1  0
  9 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
 17 19  1  0
 18 20  2  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 15 24  1  0
 16 24  1  0
 23 24  1  0
 21 25  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
M  CHG  2  13  -1  27  -1
M  END
> <Source_Id>
31171

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aluminum clofibrate (JAN/INN)"

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].CC(C)(Oc2ccc(Cl)cc2)C(=O)[O-]

> <MMDid>
39203

> <Molecular_Formula>
C20H20Cl2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
426.06259742

$$$$

  SciTegic01210911002D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  2  0
  1 14  1  0
  2 14  1  0
  7 14  2  0
  3 15  1  0
  8 16  1  0
 13 16  2  0
  9 17  2  0
 13 17  1  0
 10 18  1  0
 11 19  2  0
 16 19  1  0
 12 20  1  0
 15 20  2  0
 18 22  1  0
 21 22  2  0
 15 24  1  0
 18 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  0
 21 28  1  0
 23 29  1  0
  4 31  1  0
  5 31  1  0
 26 31  1  0
 30 32  2  0
 21 33  1  0
 27 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  1
 27 37  2  0
 28 38  2  0
 30 39  1  0
  6 40  1  0
 26 40  1  1
 20 41  1  0
 29 41  1  1
 24 42  1  0
 28 42  1  0
 25 43  1  1
 30 43  1  0
 29 44  1  0
 31 44  1  0
M  CHG  1  34  -1
M  END
> <Source_Id>
31172

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Novobiocin sodium (JAN/USP)"

> <Canonical_Smiles>
CO[C@H]1[C@H](OC(=N)O)[C@H](O)[C@@H](Oc2ccc3C(=C(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C

> <MMDid>
39204

> <Molecular_Formula>
C31H35N2O11

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
611.223539

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
31174

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium folinate (JP15)"

> <Canonical_Smiles>
OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)[O-])cc1

> <MMDid>
39205

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
471.14915

$$$$

  SciTegic01210911002D

 50 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3  2  0  0  0
    0.0000    0.0000    0.0000 N   0  3  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 17  1  0
  4 18  1  0
 15 19  1  0
 16 20  1  0
 13 21  1  0
 14 22  1  0
 13 29  2  0
 27 29  1  0
 14 30  2  0
 28 30  1  0
 31 23  1  1
 29 31  1  0
 24 32  1  0
 30 32  1  0
 25 33  2  0
 31 33  1  0
 26 34  2  0
 32 34  1  0
  9 35  2  0
 10 36  2  0
 11 37  2  0
 35 37  1  0
 12 38  2  0
 36 38  1  0
 39 23  1  1
 40 24  1  1
 33 41  1  0
 34 42  1  0
 43 15  1  1
 35 43  1  0
 39 43  1  0
 41 43  1  0
 44 16  1  1
 36 44  1  0
 40 44  1  0
 42 44  1  0
 26 45  1  0
 37 45  1  0
 41 45  1  0
 25 46  1  0
 38 46  1  0
 42 46  1  0
 47 17  1  1
 19 47  1  0
 27 47  1  0
 39 47  1  0
 48 18  1  1
 20 48  1  0
 28 48  1  0
 40 48  1  0
 21 49  1  0
 22 50  1  0
M  CHG  2  47   1  48   1
M  END
> <Source_Id>
31178

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alcuronium chloride (JAN/USAN/INN)"

> <Canonical_Smiles>
OC\C=C/1\C[N@+]2(CC=C)CC[C@@]34[C@H]2C[C@H]1C5=CN6C7C(=CN(C35)c8ccccc48)C9C[C@@H]%10[C@@]7(CC[N@@+]%10(CC=C)C/C/9=C/CO)c%11ccccc6%11

> <MMDid>
39206

> <Molecular_Formula>
C44H50N4O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
666.394474

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  1  1  1
  5  8  2  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  1
M  END
> <Source_Id>
31186

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenylpropanolamine hydrochloride (JAN/USP)"

> <Canonical_Smiles>
C[C@H](N)[C@H](O)c1ccccc1

> <MMDid>
39207

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  CHG  2  16   1  21  -1
M  END
> <Source_Id>
31187

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cocarboxylase (JAN/INN)"

> <Canonical_Smiles>
CC1=NC=C(C[n+]2csc(CCOP(=O)([O-])OP(=O)(O)O)c2C)C(=N)N1

> <MMDid>
39208

> <Molecular_Formula>
C12H18N4O7P2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.037146

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 11 19  1  0
 17 19  2  0
 12 20  1  0
 18 20  2  0
  1 23  1  0
 13 23  2  0
 17 23  1  0
  2 24  1  0
 14 24  2  0
 18 24  1  0
  3 25  1  0
 15 25  1  0
 21 25  1  0
  4 26  1  0
 16 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  2  0
 19 29  1  0
 21 29  1  0
 20 30  1  0
 22 30  1  0
M  CHG  2  23   1  24   1
M  END
> <Source_Id>
31190

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Distigmine bromide (JP15/INN)"

> <Canonical_Smiles>
CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc2ccc[n+](C)c2

> <MMDid>
39209

> <Molecular_Formula>
C22H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
416.243454

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
 14 15  1  0
  2 16  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 13 18  1  0
 14 19  1  0
 16 19  1  0
 10 20  2  0
 17 20  1  0
 11 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 21 22  1  0
  3 23  1  0
 15 23  1  0
 16 23  1  0
M  END
> <Source_Id>
31193

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piroheptine hydrochloride (JAN)"

> <Canonical_Smiles>
CCN1CCC(=C2c3ccccc3CCc4ccccc24)C1C

> <MMDid>
39210

> <Molecular_Formula>
C22H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.198699

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
 11 12  1  0
 14  1  1  1
  7 15  2  0
  8 15  1  0
  9 16  1  0
 13 16  2  0
 10 17  2  0
 13 17  1  0
 11 18  1  0
 16 18  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 14 20  1  0
 18 21  2  0
 19 22  1  1
  2 23  1  0
 17 23  1  0
M  END
> <Source_Id>
31195

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxyfedrine hydrochloride (JAN)"

> <Canonical_Smiles>
COc1cccc(c1)C(=O)CCN[C@H](C)[C@@H](O)c2ccccc2

> <MMDid>
39211

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210911002D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
  1 21  1  0
  9 22  2  0
 10 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  2  0
 18 24  1  0
 11 25  2  0
 22 25  1  0
 12 26  2  0
 25 26  1  0
 13 27  2  0
 19 28  1  0
 14 29  2  0
 27 29  1  0
 27 30  1  0
 28 30  2  0
 26 31  1  0
 23 32  1  0
 21 33  2  0
 28 33  1  0
 21 34  1  0
 30 34  1  0
 24 35  1  0
 31 35  1  0
 20 36  1  0
 29 36  1  0
 32 36  1  0
 31 37  2  0
 32 38  2  0
M  END
> <Source_Id>
31198

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Conivaptan hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2[nH]1

> <MMDid>
39212

> <Molecular_Formula>
C32H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.205576

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
 10  7  1  1
  5 11  1  0
  6 12  1  0
 10 14  1  0
 14 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
  8 19  2  0
 16 19  1  0
  8 20  1  0
 17 20  2  0
  9 21  2  0
 13 21  1  0
 11 22  2  0
 16 22  1  0
  9 23  1  0
 17 23  1  0
 18 23  1  1
 11 24  1  0
 12 25  2  0
  7 28  1  0
 10 29  1  0
 18 29  1  0
 12 30  1  0
 15 30  1  1
 14 31  1  1
 26 32  1  0
 27 32  2  0
 28 32  1  0
 31 32  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
31200

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bucladesine sodium (JAN)"

> <Canonical_Smiles>
CCCC(=Nc1ncnc2c1ncn2[C@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC)[O-]

> <MMDid>
39213

> <Molecular_Formula>
C18H23N5O8P

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
468.127878

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
31201

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prednisolone sodium succinate (JP15/USP)"

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]

> <MMDid>
39214

> <Molecular_Formula>
C25H31O8

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
459.201346

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  2  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  8 12  1  0
  6 13  1  0
 12 13  2  0
  7 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  1  0
  9 16  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
  2 19  1  0
 10 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
M  END
> <Source_Id>
31209

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acrinol hydrate (JP15)"

> <Canonical_Smiles>
CCOc1ccc2Nc3cc(N)ccc3C(=N)c2c1.CC(O)C(=O)O

> <MMDid>
39215

> <Molecular_Formula>
C18H21N3O4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.153207

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
31210

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flucloxacillin sodium (JAN)"

> <Canonical_Smiles>
Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(F)cccc4Cl

> <MMDid>
39216

> <Molecular_Formula>
C19H16ClFN3O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
452.04777491

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  6  1  0
  4  7  1  0
  5  7  1  0
  2  8  1  0
  7 10  2  0
  9 11  1  0
  9 12  1  0
 10 13  1  0
  3 14  3  0
  8 15  2  0
  9 15  1  1
 10 16  1  0
 11 16  1  0
 12 16  1  0
  6 17  2  0
  8 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
  4 22  1  0
  6 22  1  0
  5 23  1  0
 12 23  1  1
M  CHG  1  18  -1
M  END
> <Source_Id>
31222

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefacetrile sodium (JAN)"

> <Canonical_Smiles>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](N=C([O-])CC#N)C2=O)C(=O)O

> <MMDid>
39217

> <Molecular_Formula>
C13H12N3O6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
338.044134

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
M  END
> <Source_Id>
31242

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etamsylate (JAN/INN)"

> <Canonical_Smiles>
Oc1ccc(O)c(c1)S(=O)(=O)O

> <MMDid>
39218

> <Molecular_Formula>
C6H6O5S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.993596

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  9 14  1  0
 11 14  2  0
  7 15  2  0
  8 15  1  0
 10 16  1  0
 13 16  2  0
 14 16  1  0
 12 17  2  0
 13 17  1  0
 15 18  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 24  1  1
 18 25  1  0
  1 26  1  0
  2 26  1  0
 20 26  1  0
 19 27  1  1
 21 27  2  0
 20 28  1  0
 22 28  1  0
 23 28  1  0
 21 29  1  0
 22 30  2  0
 24 31  2  0
 24 32  1  0
 25 33  2  0
 17 34  1  0
 25 34  1  0
 23 35  1  1
 26 35  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
31243

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carindacillin sodium (JAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39219

> <Molecular_Formula>
C26H25N2O6S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
493.142785

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 12  1  0
 13 15  1  0
 14 16  2  0
  6 17  1  0
  6 18  1  0
  7 20  2  0
 11 20  1  0
  8 21  2  0
 12 21  1  0
 13 22  2  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
  9 24  2  0
 20 24  1  0
 10 25  2  0
 21 25  1  0
 19 26  1  0
 22 26  1  0
 23 27  1  0
  1 28  1  0
 17 28  1  0
 19 28  1  0
 18 29  1  0
 24 29  1  0
 25 29  1  0
 26 30  2  0
M  END
> <Source_Id>
31245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lofepramine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CN(CCCN1c2ccccc2CCc3ccccc13)CC(=O)c4ccc(Cl)cc4

> <MMDid>
39220

> <Molecular_Formula>
C26H27ClN2O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.18119071

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  5 12  1  0
  7 13  1  0
  2 14  1  0
  9 14  1  0
  3 15  1  0
 10 15  2  0
 11 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  1
 17 19  1  0
 18 19  2  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
 18 21  1  0
M  END
> <Source_Id>
31247

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levobupivacaine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CCCCN1CCCC[C@@H]1C(=Nc2c(C)cccc2C)O

> <MMDid>
39221

> <Molecular_Formula>
C18H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.220163

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  5  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
  5 14  2  0
  6 15  1  0
  7 16  2  0
 14 16  1  0
 13 17  1  0
 15 18  2  0
 14 19  1  0
  8 20  2  0
 18 20  1  0
 15 21  1  0
 19 21  2  0
  1 22  1  0
  9 22  1  0
 10 22  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 17 25  2  0
 19 26  1  0
M  END
> <Source_Id>
31256

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirenzepine hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CCN(CC(=O)N2c3ccccc3C(=Nc4cccnc24)O)CC1

> <MMDid>
39222

> <Molecular_Formula>
C19H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.169525

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
31257

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium gluconate (JAN/USP)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
39223

> <Molecular_Formula>
C6H11O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
195.049931

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  4  7  2  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
 10 12  1  0
M  END
> <Source_Id>
31261

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydralazine hydrochloride (JP15/USP)"

> <Canonical_Smiles>
NN=C1NN=Cc2ccccc12

> <MMDid>
39224

> <Molecular_Formula>
C8H8N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.074896

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  8  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  4 11  1  0
  9 11  2  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
 12 14  2  0
 10 15  1  0
 12 16  1  0
  1 17  1  0
  8 17  1  0
  2 18  1  0
 11 18  1  0
M  END
> <Source_Id>
31266

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Midodrine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
COc1ccc(OC)c(c1)C(O)CN=C(O)CN

> <MMDid>
39225

> <Molecular_Formula>
C12H18N2O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.126658

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  7 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
31269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Secobarbital sodium (JAN/USP)"

> <Canonical_Smiles>
CCCC(C)C1(CC=C)C(=NC(=O)N=C1[O-])O

> <MMDid>
39226

> <Molecular_Formula>
C12H17N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
237.123369

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
31274

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylbenactyzium bromide (JP15/INN)"

> <Canonical_Smiles>
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
39227

> <Molecular_Formula>
C21H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
342.207468

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 14  1  0
 10 14  1  0
  8 15  2  0
 12 15  1  0
 16 11  1  1
 17 12  1  1
 16 17  1  0
 13 18  1  0
 16 18  1  0
 19 13  1  1
 17 19  1  0
  9 20  1  0
 14 21  1  1
 18 22  1  1
 20 23  2  0
 20 24  1  0
 15 25  1  0
 19 25  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
31294

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Epoprostenol sodium (JAN/USAN)"

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2O\C(=C/CCCC(=O)[O-])\C[C@@H]12

> <MMDid>
39228

> <Molecular_Formula>
C20H31O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
351.216601

$$$$

  SciTegic01210911002D

 24 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  5  6  1  0
  2  8  1  0
  7  9  1  0
  3 11  1  0
 10 11  1  0
  4 12  1  0
  5 13  1  0
 14 10  1  1
 11 15  2  0
 12 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 15 18  1  0
 17 18  1  0
  6 19  1  0
 14 19  1  0
 18 19  1  0
  8 20  1  0
  9 20  1  0
 14 20  1  0
 12 21  1  0
 13 22  2  0
 19 23  1  1
 16 24  1  0
 17 24  1  1
M  END
> <Source_Id>
31297

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naloxone hydrochloride (JP15/USP)"

> <Canonical_Smiles>
Oc1ccc2C[C@@H]3N(CC=C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O

> <MMDid>
39229

> <Molecular_Formula>
C19H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.147059

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  9 11  2  0
  9 12  1  0
  2 13  1  0
 12 13  2  0
 10 14  1  0
 11 16  1  0
  3 17  1  0
  4 17  1  0
  7 17  1  0
  5 18  1  0
  6 18  1  0
 14 18  1  0
 10 19  1  0
 12 19  1  0
 15 19  1  0
  8 20  1  0
 14 21  2  0
 15 22  2  0
 13 23  1  0
 15 23  1  0
M  END
> <Source_Id>
31298

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiaramide hydrochloride (JP15/USAN)"

> <Canonical_Smiles>
OCCN1CCN(CC1)C(=O)CN2C(=O)Sc3ccc(Cl)cc23

> <MMDid>
39230

> <Molecular_Formula>
C15H18ClN3O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.07574071

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 12  2  0
 11 13  2  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
  8 22  2  0
  9 23  1  0
 24 26  2  0
 25 27  2  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  2  0
 24 32  1  0
 19 33  2  0
 25 33  1  0
 20 34  2  0
 32 34  1  0
 21 35  2  0
 33 35  1  0
 26 36  1  0
 27 37  1  0
 22 38  1  0
 23 39  2  0
 34 40  1  0
 36 40  2  0
 35 41  1  0
 37 41  2  0
  1 42  1  0
  2 42  1  0
 38 42  1  0
 40 42  1  0
  3 43  1  0
  4 43  1  0
 39 43  1  0
 41 43  1  0
 28 44  1  0
 36 44  1  0
 38 44  2  0
 29 45  1  0
 37 45  1  0
 39 45  1  0
 30 52  1  0
 46 52  2  0
 47 52  1  0
 48 52  2  0
 31 53  1  0
 49 53  1  0
 50 53  2  0
 51 53  2  0
M  CHG  3  44   1  47  -1  49  -1
M  END
> <Source_Id>
31299

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indocyanine green (JAN/USP)"

> <Canonical_Smiles>
CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c5ccc6ccccc6c15

> <MMDid>
39231

> <Molecular_Formula>
C43H47N2O6S2

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
751.287006

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4 10  1  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  7 12  2  0
 11 12  1  0
  8 14  1  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 12 16  1  0
 13 16  1  0
M  END
> <Source_Id>
31304

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tramazoline hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
C1CCc2c(C1)cccc2NC3=NCCN3

> <MMDid>
39232

> <Molecular_Formula>
C13H17N3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.142247

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  8 13  1  0
 11 13  2  0
  7 14  1  0
 14 12  1  1
  9 15  2  0
 11 15  1  0
 10 16  1  0
 13 16  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
 16 18  1  1
  3 19  1  0
 15 19  1  0
M  END
> <Source_Id>
31312

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tramadol hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
COc1cccc(c1)[C@@]2(O)CCCC[C@H]2CN(C)C

> <MMDid>
39233

> <Molecular_Formula>
C16H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.188529

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 11  2  0
 10 11  1  0
  5 12  2  0
  6 12  1  0
  9 14  1  0
 13 14  2  0
 10 15  2  0
 13 15  1  0
 13 16  1  0
  1 19  1  0
  7 19  1  0
  8 20  1  0
 11 20  1  0
 12 21  1  0
 16 21  1  0
 17 21  2  0
 18 21  2  0
M  CHG  1  16  -1
M  END
> <Source_Id>
31313

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Glymidine sodium (JAN/USAN/INN)"

> <Canonical_Smiles>
COCCOc1cnc([N-]S(=O)(=O)c2ccccc2)nc1

> <MMDid>
39234

> <Molecular_Formula>
C13H14N3O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
308.069954

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
31319

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carboplatin (JAN/USP/INN)"

> <Canonical_Smiles>
[O-]C(=O)C1(CCC1)C(=O)[O-]

> <MMDid>
39235

> <Molecular_Formula>
C6H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
142.025512

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
  3 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
 21 22  2  0
  4 23  1  0
  5 23  1  0
 17 23  1  0
 18 23  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
31333

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prifinium bromide (JAN/INN)"

> <Canonical_Smiles>
CC[N+]1(CC)CCC(=C(c2ccccc2)c3ccccc3)C1C

> <MMDid>
39236

> <Molecular_Formula>
C22H28N

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
306.222723

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  5  1  0
  2  6  1  0
  4  6  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
 10 11  2  0
M  END
> <Source_Id>
31349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperazine phosphate (JP15)"

> <Canonical_Smiles>
OP(=O)(O)O.C1CNCCN1

> <MMDid>
39237

> <Molecular_Formula>
C4H13N2O4P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.061295

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  CHG  3   8  -1   9  -1  10  -1
M  END
> <Source_Id>
31354

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bismuth subgallate (JP15/USP)"

> <Canonical_Smiles>
OC(=O)c1cc([O-])c([O-])c([O-])c1

> <MMDid>
39238

> <Molecular_Formula>
C7H3O5

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
166.996403

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
M  END
> <Source_Id>
31360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Norfenefrine hydrochloride (JAN)"

> <Canonical_Smiles>
NCC(O)c1cccc(O)c1

> <MMDid>
39239

> <Molecular_Formula>
C8H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.078979

$$$$

  SciTegic01210911002D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 17 18  1  0
 11 20  1  0
 19 21  1  0
  1 22  1  0
  2 22  1  0
 12 22  1  0
 23  3  1  1
 13 23  1  0
 14 23  1  0
 24  4  1  1
 15 24  1  0
 16 24  1  0
  5 25  1  0
  6 26  1  0
 25 26  1  0
  7 27  1  0
 19 28  1  0
 27 28  2  0
 17 29  1  0
 18 30  1  0
 25 31  2  0
 27 31  1  0
 26 32  2  0
 28 32  1  0
 33  8  1  1
 20 33  1  0
 21 33  1  0
 29 34  2  0
 29 35  1  0
 30 36  2  0
 30 37  1  0
 31 37  1  0
 32 38  1  0
 33 38  1  0
 47 50  1  0
 47 51  1  0
 48 52  1  0
 48 53  1  0
 49 54  1  0
 55 56  1  0
 49 58  1  0
 57 59  1  0
 39 60  1  0
 40 60  1  0
 50 60  1  0
 61 41  1  1
 51 61  1  0
 52 61  1  0
 62 42  1  1
 53 62  1  0
 54 62  1  0
 43 63  1  0
 44 64  1  0
 63 64  1  0
 45 65  1  0
 57 66  1  0
 65 66  2  0
 55 67  1  0
 56 68  1  0
 63 69  2  0
 65 69  1  0
 64 70  2  0
 66 70  1  0
 71 46  1  1
 58 71  1  0
 59 71  1  0
 67 72  2  0
 67 73  1  0
 68 74  2  0
 68 75  1  0
 69 75  1  0
 70 76  1  0
 71 76  1  0
M  CHG  2  35  -1  73  -1
M  END
> <Source_Id>
31361

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tocopherol calcium succinate (JP15)"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)[O-])c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]3(C)CCc4c(C)c(OC(=O)CCC(=O)[O-])c(C)c(C)c4O3

> <MMDid>
39240

> <Molecular_Formula>
C66H106O10

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1058.777502

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
 11 15  2  0
 12 15  1  0
 16 13  1  1
 15 16  1  0
  1 17  1  0
  2 17  1  0
 16 17  1  0
M  END
> <Source_Id>
31366

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lefetamine hydrochloride (JAN)"

> <Canonical_Smiles>
CN(C)[C@@H](Cc1ccccc1)c2ccccc2

> <MMDid>
39241

> <Molecular_Formula>
C16H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.151749

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  1 15  1  0
 12 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  2  0
  7 18  1  0
  8 18  1  0
 11 19  1  0
 16 21  2  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 25 28  2  0
 17 29  1  0
 25 29  1  0
 19 30  2  0
 20 30  1  1
 26 31  2  0
 31 32  1  0
 32 33  2  0
  2 34  1  0
  3 34  1  0
  9 34  1  0
 10 35  1  0
 26 35  1  0
 33 35  1  0
 21 36  1  0
 22 36  1  0
 23 36  1  0
 19 37  1  0
 22 38  2  0
 24 39  2  0
 27 40  2  0
 15 41  1  0
 24 41  1  0
 15 42  1  0
 27 42  1  0
 18 43  1  0
 27 43  1  0
 12 44  1  0
 23 44  1  1
 14 45  1  0
 25 45  1  0
 13 46  1  0
 26 46  1  0
M  END
> <Source_Id>
31370

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefotiam hexetil hydrochloride (JP15)"

> <Canonical_Smiles>
CC(OC(=O)OC1CCCCC1)OC(=O)C2=C(CSc3nnnn3CCN(C)C)CS[C@H]4[C@@H](N=C(O)CC5=CSC(=N)N5)C(=O)N24

> <MMDid>
39242

> <Molecular_Formula>
C27H37N9O7S3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
695.197809

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  2   3  -1   5  -1
M  END
> <Source_Id>
31371

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nedaplatin (JAN/INN)"

> <Canonical_Smiles>
[O-]CC(=O)[O-]

> <MMDid>
39243

> <Molecular_Formula>
C2H2O3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
73.999297

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
  2 14  1  0
  3 14  1  0
 11 14  1  0
 10 15  1  0
 14 15  1  0
 13 16  2  0
 11 17  1  0
 13 17  1  0
M  END
> <Source_Id>
31372

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meprylcaine hydrochloride (JAN)"

> <Canonical_Smiles>
CCCNC(C)(C)COC(=O)c1ccccc1

> <MMDid>
39244

> <Molecular_Formula>
C14H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.157229

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  1  0
  8 12  2  0
  8 13  1  0
  9 14  2  0
M  CHG  1  13  -1
M  END
> <Source_Id>
31374

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium p-aminophippurate (JAN)"

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)NCC(=O)[O-]

> <MMDid>
39245

> <Molecular_Formula>
C9H9N2O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.060769

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
  1  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 13  2  0
  6 13  1  0
 11 14  1  0
 12 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 16 19  2  0
  4 20  1  0
 11 20  1  0
 12 21  1  0
 15 21  1  0
  2 22  1  0
  3 22  1  0
 10 22  1  0
M  CHG  2  17  -1  22   1
M  END
> <Source_Id>
31376

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Suplatast tosilate (JAN/INN)"

> <Canonical_Smiles>
CCOCC(O)COc1ccc([N-]C(=O)CC[S+](C)C)cc1

> <MMDid>
39246

> <Molecular_Formula>
C16H25NO4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.15043

$$$$

  SciTegic01210911002D

 18 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  CHG  3   6  -1  12  -1  18  -1
M  END
> <Source_Id>
31377

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aluminum lactate (JAN)"

> <Canonical_Smiles>
CC(O)C(=O)[O-].CC(O)C(=O)[O-].CC(O)C(=O)[O-]

> <MMDid>
39247

> <Molecular_Formula>
C9H15O9

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
267.069963

$$$$

  SciTegic01210911002D

 32 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  2 10  1  0
  4 11  1  0
 10 11  2  0
  8 12  1  0
  9 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  2  0
 10 15  1  0
  5 16  1  0
  7 17  1  0
  6 18  1  0
 12 19  2  0
 16 19  1  0
 11 20  1  0
 17 20  2  0
 19 20  1  0
 12 21  1  0
 18 21  1  0
 13 22  1  0
  3 24  1  0
 14 24  1  0
 23 24  1  0
 15 25  1  0
 16 26  1  1
 17 27  1  0
 21 27  2  0
  8 28  1  0
 18 28  1  0
 22 28  1  0
 22 29  2  0
 23 30  2  0
 24 31  1  1
  9 32  1  0
 23 32  1  0
M  END
> <Source_Id>
31385

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Exatecan mesilate hydrate (JAN)"

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1CC3N(Cc4c3nc5cc(F)c(C)c6CC[C@@H](N)c4c56)C2=O

> <MMDid>
39248

> <Molecular_Formula>
C24H24FN3O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.1750852

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
  8 15  3  0
  9 16  1  0
 14 16  1  0
 12 17  1  0
 10 18  1  0
 13 18  1  0
M  END
> <Source_Id>
31396

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bunitrolol hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1ccccc1C#N

> <MMDid>
39249

> <Molecular_Formula>
C14H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.152478

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  8 14  2  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
 16 13  1  1
 14 16  1  0
 17 11  1  1
 18 12  1  1
 17 19  1  0
 18 20  1  0
 19 20  1  0
 16 21  1  0
  2 22  1  0
 10 22  1  0
 17 22  1  0
 18 22  1  0
 13 23  1  0
 21 24  2  0
 15 25  1  1
 21 25  1  0
 19 26  1  0
 20 26  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
31403

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Scopolamine butylbromide (JP15)"

> <Canonical_Smiles>
CCCC[N+]1(C)[C@@H]2C[C@H](C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
39250

> <Molecular_Formula>
C21H30NO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
360.218033

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 14  2  0
  5 15  1  0
  9 15  2  0
  9 16  1  0
 12 16  1  0
  6 17  1  0
  7 17  1  0
  8 17  1  0
  7 18  2  0
 13 19  2  0
  4 20  1  0
 13 20  1  0
 11 21  1  0
 13 21  1  0
M  END
> <Source_Id>
31409

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cycotiamine hydrochloride (JAN)"

> <Canonical_Smiles>
C\C(=C/1\CCOC(=O)S1)\N(CC2=CN=C(C)NC2=N)C=O

> <MMDid>
39251

> <Molecular_Formula>
C13H16N4O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.094312

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  3  7  1  0
  4  7  2  0
  5  7  2  0
M  CHG  1   3  -1
M  END
> <Source_Id>
31411

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mesna (JAN/USAN/INN)"

> <Canonical_Smiles>
[O-]S(=O)(=O)CCS

> <MMDid>
39252

> <Molecular_Formula>
C2H5O3S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
140.967463

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  8 10  1  0
  9 11  2  0
  5 12  1  0
  5 13  1  0
 14 15  1  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  2  0
 11 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
  1 21  1  0
 12 21  1  0
 14 21  1  0
 13 22  1  0
 15 22  1  0
 19 22  1  0
M  END
> <Source_Id>
31412

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Homochlorcyclizine hydrochloride (JP15)"

> <Canonical_Smiles>
CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <MMDid>
39253

> <Molecular_Formula>
C19H23ClN2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.15497571

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  1  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  5 21  1  0
  6 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  CHG  1  21   1
M  END
> <Source_Id>
31415

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diponium bromide (JAN/INN)"

> <Canonical_Smiles>
CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2

> <MMDid>
39254

> <Molecular_Formula>
C20H38NO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
324.290803

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 11  1  0
  6 12  1  0
  1 16  1  0
  7 17  1  0
 13 17  2  0
 14 17  1  0
  8 18  2  0
 13 18  1  0
 15 19  1  0
  9 20  1  0
 19 20  2  0
 10 21  1  0
 11 21  1  0
 14 21  1  0
 16 22  2  0
 19 23  1  0
 12 24  1  0
 18 24  1  0
 15 25  1  0
 16 25  1  0
M  END
> <Source_Id>
31419

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Roxatidine acetate hydrochloride (JP15/USAN)"

> <Canonical_Smiles>
CC(=O)OCC(=NCCCOc1cccc(CN2CCCCC2)c1)O

> <MMDid>
39255

> <Molecular_Formula>
C19H28N2O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.204908

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  9 10  1  0
 11 12  1  0
  8 13  1  0
  6 14  1  0
  1 17  1  0
  2 17  1  0
 18  3  1  1
  8 18  1  0
  4 19  2  0
  7 20  1  0
  9 20  2  0
 10 21  2  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 16 22  1  0
 23 11  1  1
 18 23  1  0
 24 12  1  1
 20 24  1  0
 13 25  1  0
 17 25  1  0
 16 26  1  0
 19 26  1  0
 27  5  1  1
 14 27  1  0
 23 27  1  0
 24 27  1  0
 22 28  1  1
 25 29  1  1
 26 30  1  1
M  END
> <Source_Id>
31424

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tacalcitol hydrate (JAN)"

> <Canonical_Smiles>
CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]2\C(=C\C=C\3/C[C@H](O)C[C@@H](O)C3=C)\CCC[C@]12C

> <MMDid>
39256

> <Molecular_Formula>
C27H44O3

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.329045

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  5  8  1  0
  6  8  1  0
  4  9  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 16  4  1  1
 12 16  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 12 23  1  0
 13 23  1  0
  3 24  1  0
  9 25  2  0
 11 26  2  0
 11 27  1  0
 12 28  2  0
  1 29  1  0
 16 29  1  0
  5 30  1  0
 13 30  1  1
  7 31  1  0
 14 31  1  0
  6 32  1  0
 15 32  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
31425

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flomoxef sodium (JP15)"

> <Canonical_Smiles>
CO[C@]1(CC(=O)CSC(F)F)[C@@H]2OCC(=C(N2C1=O)C(=O)[O-])CSc3nnnn3CCO

> <MMDid>
39257

> <Molecular_Formula>
C16H18F2N5O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
494.0610244

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  5 12  1  0
  5 13  1  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
  6 20  2  0
 10 20  1  0
  7 21  2  0
 11 21  1  0
  8 22  2  0
 20 22  1  0
  9 23  2  0
 21 23  1  0
 12 24  1  0
 14 24  1  0
 15 24  1  0
 16 25  1  0
 17 25  1  0
 18 25  1  0
 13 26  1  0
 22 26  1  0
 23 26  1  0
 19 27  1  0
M  END
> <Source_Id>
31429

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Opipramol hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1

> <MMDid>
39258

> <Molecular_Formula>
C23H29N3O

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.231062

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  5 16  2  0
  6 16  1  0
 13 17  2  0
 14 17  1  0
  7 18  2  0
 13 18  1  0
  8 19  2  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 21 23  1  0
  1 24  1  0
 14 24  1  0
 15 24  1  0
  9 25  1  0
 10 25  1  0
 20 25  1  0
 20 26  2  0
 21 27  2  0
 11 28  1  0
 12 28  1  0
M  END
> <Source_Id>
31435

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fominoben hydrochloride (JAN)"

> <Canonical_Smiles>
CN(CC(=O)N1CCOCC1)Cc2cc(Cl)ccc2NC(=O)c3ccccc3

> <MMDid>
39259

> <Molecular_Formula>
C21H24ClN3O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.15061971

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  1  0
 11 14  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  1  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
31436

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tinoridine hydrochloride (JAN)"

> <Canonical_Smiles>
CCOC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12

> <MMDid>
39260

> <Molecular_Formula>
C17H20N2O2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.124549

$$$$

  SciTegic01210911002D

 84 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  7 13  1  0
 14 11  1  1
 15 11  1  1
  8 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  1  0
 15 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 18 23  2  0
 19 24  1  0
 19 25  1  0
 26  1  1  1
 13 26  1  0
 14 26  1  0
 15 27  1  0
 23 27  1  0
 24 27  1  0
 12 28  1  0
 25 28  2  0
  2 29  1  0
  3 29  1  0
 20 29  1  1
  9 30  1  0
 10 30  1  0
 12 30  1  0
 16 31  1  0
 21 32  2  0
 22 33  1  0
 23 34  1  0
 24 35  2  0
 25 36  1  0
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 27 38  1  1
 42 43  1  0
 44 45  2  0
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 42 47  1  0
 43 48  1  0
 45 51  1  0
 52 49  1  1
 53 49  1  1
 46 54  2  0
 51 55  2  0
 54 55  1  0
 52 56  1  0
 53 58  1  0
 55 59  1  0
 56 59  1  0
 57 60  2  0
 58 60  1  0
 56 61  2  0
 57 62  1  0
 57 63  1  0
 64 39  1  1
 51 64  1  0
 52 64  1  0
 53 65  1  0
 61 65  1  0
 62 65  1  0
 50 66  1  0
 63 66  2  0
 40 67  1  0
 41 67  1  0
 58 67  1  1
 47 68  1  0
 48 68  1  0
 50 68  1  0
 54 69  1  0
 59 70  2  0
 60 71  1  0
 61 72  1  0
 62 73  2  0
 63 74  1  0
 64 75  1  0
 65 76  1  1
 77 78  1  0
 77 79  2  0
 77 80  2  0
 81 82  1  0
 81 83  2  0
 81 84  2  0
M  END
> <Source_Id>
31438

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rolitetracycline nitrate (JAN/USAN)"

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=NCN4CCCC4)O)C(=O)c5c(O)cccc5[C@@]3(C)O.CN(C)[C@@H]6[C@H]7C[C@@H]8C(=C(O)[C@]7(O)C(=O)C(=C6O)C(=NCN9CCCC9)O)C(=O)c%10c(O)cccc%10[C@@]8(C)O.ON(=O)
=O.ON(=O)=O

> <MMDid>
39261

> <Molecular_Formula>
C54H68N8O22

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1180.444822

$$$$

  SciTegic01210911002D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  3 10  1  0
  3 11  1  0
  8 12  1  0
  9 13  1  0
  6 16  1  0
 14 16  2  0
  4 17  2  0
 14 18  1  0
  5 19  2  0
 17 19  1  0
  7 20  1  0
 18 20  2  0
 15 21  1  0
  8 22  1  0
  9 22  1  0
 16 23  1  0
 21 24  2  0
 22 24  1  0
 10 25  1  0
 12 25  1  0
 13 25  1  0
 11 26  1  0
 17 26  1  0
 18 26  1  0
 21 27  1  0
 15 28  1  0
 22 28  1  0
 19 29  1  0
 20 29  1  0
M  END
> <Source_Id>
31439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Spiclomazine hydrochloride (JAN)"

> <Canonical_Smiles>
OC1=NC2(CCN(CCCN3c4ccccc4Sc5ccc(Cl)cc35)CC2)SC1

> <MMDid>
39262

> <Molecular_Formula>
C22H24ClN3OS2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.10493171

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  3  9  1  0
  6 10  1  0
  7 10  1  0
  8 10  2  0
  9 10  1  0
M  CHG  2   6  -1   7  -1
M  END
> <Source_Id>
31440

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium glycerophosphate (JAN)"

> <Canonical_Smiles>
OCC(CO)OP(=O)([O-])[O-]

> <MMDid>
39263

> <Molecular_Formula>
C3H7O6P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
169.996929

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8 10  1  0
 10 12  1  0
  9 13  1  0
  9 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 12 17  2  0
 11 18  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 26  1  1
 16 26  1  0
 10 27  1  0
 23 27  1  0
 24 27  2  0
 25 27  2  0
M  CHG  2  19  -1  22  -1
M  END
> <Source_Id>
31441

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulbenicillin sodium (JP15)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
39264

> <Molecular_Formula>
C16H16N2O7S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
412.038797

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
  4 16  1  0
 10 21  2  0
 11 21  1  0
 19 21  1  0
  8 22  2  0
  9 22  1  0
 23 12  1  1
 17 23  1  0
 24 13  1  1
 18 24  1  0
 14 25  2  0
 15 25  1  0
 17 26  1  0
 18 26  1  0
 27 20  1  1
 22 27  1  0
 27 28  1  0
  2 29  1  0
 19 29  1  0
 23 29  1  0
 24 29  1  0
 20 30  1  0
 28 31  2  0
 16 32  1  0
 25 32  1  0
 26 33  1  1
 28 33  1  0
M  CHG  1  29   1
M  END
> <Source_Id>
31443

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butropium bromide (JP15/INN)"

> <Canonical_Smiles>
CCCCOc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2C[C@H](C3)OC(=O)[C@@H](CO)c4ccccc4)cc1

> <MMDid>
39265

> <Molecular_Formula>
C28H38NO4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
452.280633

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  6  8  2  0
  1 11  1  0
  5 11  1  0
  9 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
  7 14  1  0
  8 15  1  0
 13 16  1  0
 14 16  2  0
  2 17  1  0
  3 17  1  0
  4 17  1  0
  9 18  1  0
 17 18  1  0
 12 19  1  0
 15 20  2  0
 10 21  1  0
 14 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
31444

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bucumolol hydrochloride (JP15)"

> <Canonical_Smiles>
Cc1ccc(OCC(O)CNC(C)(C)C)c2OC(=O)C=Cc12

> <MMDid>
39266

> <Molecular_Formula>
C17H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.162709

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  5  8  1  0
  8  9  2  0
M  END
> <Source_Id>
31445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitrogen mustard N-oxide hydrochloride (JAN)"

> <Canonical_Smiles>
CN(=O)(CCCl)CCCl

> <MMDid>
39267

> <Molecular_Formula>
C5H11Cl2NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.02176942

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 14  1  0
  8 15  1  0
  1 16  1  0
 10 16  2  0
 11 16  2  0
 14 16  1  0
  2 17  1  0
 12 17  2  0
 13 17  2  0
 15 17  1  0
M  END
> <Source_Id>
31448

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Improsulfan tosilate (JAN)"

> <Canonical_Smiles>
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C

> <MMDid>
39268

> <Molecular_Formula>
C8H19NO6S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.065381

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  7  8  1  0
  6  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 17 19  1  0
 18 20  2  0
 16 21  1  0
 17 22  2  0
 18 22  1  0
 22 23  1  0
 21 24  1  0
 19 25  2  0
 20 25  1  0
 21 26  2  0
 23 27  1  0
 26 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
M  CHG  2  13  -1  15  -1
M  END
> <Source_Id>
31452

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isoniazid calcium pyruvinate (JAN)"

> <Canonical_Smiles>
C\C(=N/NC(=O)c1ccncc1)\C(=O)O.C\C(=N/N=C([O-])c2ccncc2)\C(=O)[O-]

> <MMDid>
39269

> <Molecular_Formula>
C18H16N6O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
412.112036

$$$$

  SciTegic01210911002D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  CHG  8   5  -1   6  -1   8  -1  10  -1  15  -1  16  -1  18  -1  20  -1
M  END
> <Source_Id>
31454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Antimony sodium tartrate (JAN/USP)"

> <Canonical_Smiles>
[O-]C(C([O-])C(=O)[O-])C(=O)[O-].[O-]C(C([O-])C(=O)[O-])C(=O)[O-]

> <MMDid>
39270

> <Molecular_Formula>
C8H4O12

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
291.965888

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 14  1  0
 12 14  1  0
  7 15  1  0
 13 15  1  0
  8 16  2  0
  9 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
 11 19  1  0
 18 19  1  0
 14 20  1  0
 10 21  1  0
 15 21  1  0
 12 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
M  END
> <Source_Id>
31455

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bufetolol hydrochloride (JP15)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1ccccc1OCC2CCCO2

> <MMDid>
39271

> <Molecular_Formula>
C18H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.209659

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  3  8  1  0
  4  9  1  0
  8  9  2  0
 10 11  2  0
  8 12  1  0
 10 12  1  0
  5 13  1  0
  6 13  1  0
  7 13  1  0
  9 14  1  0
 10 14  1  0
M  END
> <Source_Id>
31456

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talipexole hydrochloride (JAN)"

> <Canonical_Smiles>
C=CCN1CCC2=C(CC1)SC(=N)N2

> <MMDid>
39272

> <Molecular_Formula>
C10H15N3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.098668

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  1  0
  1 13  1  0
  6 13  2  0
  7 13  1  0
  2 14  1  0
 12 14  1  0
  8 15  2  0
  9 15  1  0
 14 16  1  0
 15 16  1  0
 10 17  1  0
 11 17  1  0
 12 17  1  0
 16 18  2  0
M  END
> <Source_Id>
31458

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tolperisone hydrochloride (JP15)"

> <Canonical_Smiles>
CC(CN1CCCCC1)C(=O)c2ccc(C)cc2

> <MMDid>
39273

> <Molecular_Formula>
C16H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.177964

$$$$

  SciTegic01210911002D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
 16  1  1  1
 11 16  1  0
  5 17  1  0
 12 17  2  0
  7 18  1  0
 13 18  2  0
  9 19  1  0
 13 19  1  0
  6 20  2  0
 12 20  1  0
 21  8  1  1
 22 11  1  1
 21 22  1  0
 14 23  1  0
 15 24  1  0
 17 25  1  0
 26  2  1  1
 10 26  1  0
 18 26  1  0
 27  3  1  1
 14 27  1  0
 22 27  1  0
 21 28  1  0
 23 28  1  0
 26 28  1  0
 16 29  1  0
 24 29  1  0
 27 29  1  0
 28 30  1  1
 19 31  2  0
 23 32  1  1
 24 33  2  0
 25 34  2  0
 29 35  1  1
 15 39  1  0
 25 39  1  0
 20 40  1  0
 36 40  1  0
 37 40  2  0
 38 40  2  0
M  CHG  1  36  -1
M  END
> <Source_Id>
31460

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexamethasone metasulfobenzoate sodium (JAN)"

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)[O-]

> <MMDid>
39274

> <Molecular_Formula>
C29H32FO9S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
575.1745602

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  3 10  1  0
  4 10  1  0
  5 11  1  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
M  END
> <Source_Id>
31464

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Iproheptine Hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C)CCCC(C)NC(C)C

> <MMDid>
39275

> <Molecular_Formula>
C11H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.198699

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  6  1  0
  3  6  1  0
  1  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  4 14  2  0
  5 15  2  0
  7 16  2  0
  8 16  1  1
 13 17  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
  1 20  1  0
  4 20  1  0
 19 20  1  0
  9 21  1  0
 10 21  1  0
 11 21  1  0
  7 22  1  0
 10 23  2  0
 12 24  2  0
 12 25  1  0
  2 26  1  0
 11 26  1  1
  3 27  1  0
 13 27  1  0
  5 28  1  0
 13 28  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
31466

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ceftezole sodium (JAN)"

> <Canonical_Smiles>
OC(=O)C1=C(CSc2nncs2)CS[C@H]3[C@@H](N=C([O-])Cn4cnnn4)C(=O)N13

> <MMDid>
39276

> <Molecular_Formula>
C13H11N8O4S3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
439.005991

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
 14 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
31470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pipethanate hydrochloride (JAN)"

> <Canonical_Smiles>
OC(C(=O)OCCN1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
39277

> <Molecular_Formula>
C21H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.183444

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  9 10  1  0
  7 12  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  0
 15 16  2  0
  5 17  1  0
  6 17  1  0
 10 17  1  0
 15 18  1  0
  3 21  1  0
 14 21  1  0
  4 22  1  0
 12 22  1  0
 19 22  2  0
 20 22  2  0
M  END
> <Source_Id>
31471

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiapride hydrochloride (JAN)"

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1cc(ccc1OC)S(=O)(=O)C

> <MMDid>
39278

> <Molecular_Formula>
C15H24N2O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.145679

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  9 10  1  0
  4 11  1  0
  7 13  1  0
 12 13  2  0
  8 14  1  0
 12 15  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
  9 18  1  0
 16 18  2  0
  5 19  1  0
  6 19  1  0
 10 19  1  0
 16 20  1  0
 11 21  1  0
 15 21  1  0
M  END
> <Source_Id>
31473

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alloclamide hydrochloride (JAN)"

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1ccc(Cl)cc1OCC=C

> <MMDid>
39279

> <Molecular_Formula>
C16H23ClN2O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.14480571

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  2  0
  3  5  1  0
  2  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  6  8  1  0
  3  9  1  0
 10 11  2  0
  6 12  2  0
 10 13  1  0
 12 13  1  0
  1 14  1  0
  7 14  1  0
  9 14  1  0
  8 15  2  0
 10 16  1  0
  9 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  CHG  1  16  -1
M  END
> <Source_Id>
31474

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbazochrome sodium sulfonate (JP15/INN)"

> <Canonical_Smiles>
CN1C(CC2=C\C(=N\NC(=N)[O-])\C(=O)C=C12)S(=O)(=O)O

> <MMDid>
39280

> <Molecular_Formula>
C10H11N4O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
299.044468

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 10 11  1  0
  9 12  1  0
 10 13  1  0
  3 15  1  0
  4 15  1  0
  7 16  1  0
 14 16  2  0
 12 17  2  0
 14 17  1  0
  2 18  1  0
  8 18  1  0
 12 18  1  0
  5 19  1  0
  6 19  1  0
 14 19  1  0
 11 20  2  0
 13 21  2  0
 13 22  1  0
M  END
> <Source_Id>
31480

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pipemidic acid trihydrate (JP15)"

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3

> <MMDid>
39281

> <Molecular_Formula>
C14H17N5O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.13314

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  6 16  1  0
 12 17  2  0
 13 17  1  0
 16 18  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
  7 20  1  0
  8 20  1  0
 14 20  1  0
 19 21  2  0
 15 22  1  0
 19 22  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
31485

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Valethamate bromide (JAN)"

> <Canonical_Smiles>
CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1

> <MMDid>
39282

> <Molecular_Formula>
C19H32NO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
306.243853

$$$$

  SciTegic01210911002D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  1  0
 11 12  1  0
  5 15  1  0
  5 16  1  0
  4 17  1  0
 13 18  1  0
 14 19  1  0
  6 21  2  0
  9 21  1  0
 10 22  1  0
 20 22  2  0
 11 23  2  0
 20 23  1  0
  7 24  2  0
 21 24  1  0
 12 25  2  0
 22 25  1  0
  8 26  1  0
 13 28  1  0
 14 28  1  0
 27 28  1  0
 23 29  1  0
 26 30  1  0
 27 30  2  0
 15 31  1  0
 18 31  1  0
 19 31  1  0
 16 32  1  0
 24 32  1  0
 25 32  1  0
 17 33  1  0
 26 33  1  0
 28 33  1  0
 27 34  1  0
M  END
> <Source_Id>
31493

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mosapramine hydrochloride (JAN)"

> <Canonical_Smiles>
OC1=NC2CCCCN2C13CCN(CCCN4c5ccccc5CCc6cc(Cl)ccc46)CC3

> <MMDid>
39283

> <Molecular_Formula>
C28H35ClN4O

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.24993871

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 13  2  1  1
  8 14  2  0
  9 14  1  0
 10 14  1  0
 15 11  1  1
 12 16  1  0
 13 17  1  0
 16 18  1  1
 15 19  1  0
 13 21  1  0
 15 21  1  0
  3 22  1  0
 12 22  1  0
 20 22  1  0
 16 23  1  0
 17 23  1  0
 20 23  1  0
 17 24  2  0
 18 25  2  0
 18 26  1  0
 19 27  2  0
 20 28  2  0
  4 29  1  0
 19 29  1  0
M  END
> <Source_Id>
31494

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imidapril hydrochloride (JAN)"

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@H](CN(C)C2=O)C(=O)O

> <MMDid>
39284

> <Molecular_Formula>
C20H27N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.189987

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  3  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  2  0
  2 15  1  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 17 12  1  1
 10 18  2  0
 13 19  1  0
 15 19  1  0
 14 20  1  0
 17 20  1  0
 21 14  1  1
 11 22  1  0
 17 23  1  0
 23 18  1  1
 21 23  1  0
 16 24  2  0
 18 24  1  0
 19 25  1  1
 20 26  1  1
 22 27  2  0
 22 28  1  0
 21 29  1  0
 24 29  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
31496

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Beraprost sodium (JAN/USAN)"

> <Canonical_Smiles>
CC#CCC(C)[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@H]2Oc3c(CCCC(=O)[O-])cccc3[C@@H]12

> <MMDid>
39285

> <Molecular_Formula>
C24H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
397.200951

$$$$

  SciTegic01210911002D

 45 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 17 19  1  0
 18 20  1  0
 21 22  1  0
  1 24  1  0
  2 25  1  0
 11 26  2  0
 12 26  1  0
 13 27  2  0
 14 27  1  0
 15 28  1  0
 23 28  2  0
 16 29  2  0
 23 29  1  0
 24 30  2  0
 25 31  2  0
 28 32  1  0
 30 32  1  0
 31 32  1  0
 26 33  1  0
 27 33  1  0
 30 34  1  0
 31 35  1  0
 24 36  1  0
 25 36  1  0
 17 37  1  0
 18 37  1  0
 21 37  1  0
 19 38  1  0
 20 38  1  0
 33 38  1  0
 29 39  1  0
 34 40  2  0
 35 41  2  0
 39 42  2  0
 39 43  2  0
  3 44  1  0
 34 44  1  0
 22 45  1  0
 35 45  1  0
M  END
> <Source_Id>
31497

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Manidipine hydrochloride (JAN)"

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5)C

> <MMDid>
39286

> <Molecular_Formula>
C35H38N4O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
610.279136

$$$$

  SciTegic01210911002D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  4 10  1  0
  5 11  1  0
  1 13  1  0
  6 13  1  0
  2 14  1  0
  7 14  2  0
 12 15  1  0
 13 16  2  0
 14 16  1  0
  8 17  1  0
  9 17  1  0
 12 17  1  0
 15 18  2  0
 16 18  1  0
 10 19  1  0
 11 19  1  0
 17 19  1  0
 15 20  1  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 24 30  1  0
 25 31  1  0
 21 33  1  0
 26 33  1  0
 22 34  1  0
 27 34  2  0
 32 35  1  0
 33 36  2  0
 34 36  1  0
 28 37  1  0
 29 37  1  0
 32 37  1  0
 35 38  2  0
 36 38  1  0
 30 39  1  0
 31 39  1  0
 37 39  1  0
 35 40  1  0
M  END
> <Source_Id>
31498

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pilsicainide hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
Cc1cccc(C)c1N=C(O)CC23CCCN2CCC3.Cc4cccc(C)c4N=C(O)CC56CCCN5CCC6

> <MMDid>
39287

> <Molecular_Formula>
C34H48N4O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.377726

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  1
  5  7  2  0
  2  8  1  0
  5  8  1  0
  3  9  1  0
M  END
> <Source_Id>
31502

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ethyl L-cysteine hydrochloride (JP15)"

> <Canonical_Smiles>
CCOC(=O)[C@H](N)CS

> <MMDid>
39288

> <Molecular_Formula>
C5H11NO2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.05105

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  1  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  2  0
  4 15  1  0
 11 15  1  0
  8 16  1  1
  9 16  2  0
  7 17  2  0
  5 18  1  0
 10 18  1  0
  6 19  2  0
  6 20  1  0
  9 21  1  0
 10 22  2  0
 12 23  1  0
  1 27  1  0
 12 27  1  0
  2 28  1  0
 17 28  1  0
  3 29  1  0
 11 29  1  0
 18 30  1  0
 24 30  1  0
 25 30  2  0
 26 30  2  0
M  CHG  2  20  -1  21  -1
M  END
> <Source_Id>
31503

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carumonam sodium (JP15/USAN)"

> <Canonical_Smiles>
OC(=N)OC[C@H]1[C@@H](N=C([O-])\C(=N/OCC(=O)[O-])\C2=CSC(=N)N2)C(=O)N1S(=O)(=O)O

> <MMDid>
39289

> <Molecular_Formula>
C12H12N6O10S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
464.004538

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  1
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
31504

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium hydrogen tartrate (JAN)"

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)[O-])C(=O)O

> <MMDid>
39290

> <Molecular_Formula>
C4H5O6

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
149.008066

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
 10 12  2  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 10 16  1  0
 14 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
  7 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  2  0
  8 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  CHG  2  21  -1  24  -1
M  END
> <Source_Id>
31506

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indigocarmine (JP15)"

> <Canonical_Smiles>
[O-]S(=O)(=O)c1ccc2N\C(=C/3\Nc4ccc(cc4C3=O)S(=O)(=O)[O-])\C(=O)c2c1

> <MMDid>
39291

> <Molecular_Formula>
C16H8N2O8S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
419.971112

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7 12  1  0
  9 12  2  0
  5 13  2  0
  9 14  1  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 14 16  2  0
 11 17  1  0
 10 18  1  0
 13 19  1  0
 14 19  1  0
 20 21  1  0
 12 22  1  0
 15 23  1  0
 10 24  1  0
 11 25  1  0
 18 25  2  0
 17 26  2  0
 20 26  1  0
 20 27  2  0
  1 28  1  0
  2 28  1  0
 21 28  1  0
 16 29  1  0
 17 29  1  0
 27 29  1  0
 18 30  1  0
 19 31  2  0
 21 32  2  0
M  END
> <Source_Id>
31507

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rilmazafone hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CN(C)C(=O)c1nc(CN=C(O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl

> <MMDid>
39292

> <Molecular_Formula>
C21H20Cl2N6O3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.09739442

$$$$

  SciTegic01210911002D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  7  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  4 13  1  0
  8 14  1  0
 15 16  1  0
  9 18  1  0
 17 19  2  0
 17 20  1  0
 10 21  1  0
 11 21  1  0
 12 22  1  0
 15 22  2  0
 13 23  1  0
 17 23  1  0
 14 24  2  0
 16 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
M  END
> <Source_Id>
31509

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gusperimus hydrochloride (JAN)"

> <Canonical_Smiles>
NCCCNCCCCN=C(O)C(O)N=C(O)CCCCCCNC(=N)N

> <MMDid>
39293

> <Molecular_Formula>
C17H37N7O3

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.295788

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  6 15  2  0
  7 15  1  0
  8 15  1  0
  4 16  2  0
  5 16  1  0
 13 17  1  0
 14 17  1  0
 12 18  2  0
 16 19  1  0
 17 21  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 12 29  1  0
 22 29  2  0
 18 30  1  0
 22 30  1  0
 19 31  1  1
 23 31  2  0
 20 32  1  1
 24 32  2  0
  9 33  2  0
 10 33  1  0
 13 33  1  0
 21 34  1  0
 25 34  1  0
 26 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  2  0
 27 38  2  0
 27 39  1  0
 28 40  1  0
 28 41  2  0
 14 45  1  0
 26 45  1  1
 11 46  1  0
 42 46  1  0
 43 46  2  0
 44 46  2  0
M  CHG  3  33   1  35  -1  42  -1
M  END
> <Source_Id>
31511

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefpimizole sodium (JAN/USAN)"

> <Canonical_Smiles>
OC(=O)C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@H]3[C@@H](N=C(O)[C@@H](N=C([O-])c4cnc([nH]4)C(=O)O)c5ccccc5)C(=O)N13

> <MMDid>
39294

> <Molecular_Formula>
C28H25N6O10S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
669.106812

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  9 12  2  0
  4 13  1  0
 10 14  1  0
 11 14  1  0
 10 15  2  0
 12 15  1  0
  9 16  1  0
 14 16  2  0
  5 17  1  0
  6 17  1  0
  7 17  1  0
 13 18  2  0
  8 19  1  0
 16 19  1  0
 13 20  1  0
 15 20  1  0
M  END
> <Source_Id>
31513

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Moxisylyte hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C)c1cc(OC(=O)C)c(C)cc1OCCN(C)C

> <MMDid>
39295

> <Molecular_Formula>
C16H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.183444

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  2  0
  1  7  1  0
  4  7  1  0
  2  8  1  0
M  END
> <Source_Id>
31515

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methyl L-cysteine hydrochloride (JAN)"

> <Canonical_Smiles>
COC(=O)[C@H](N)CS

> <MMDid>
39296

> <Molecular_Formula>
C4H9NO2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.0354

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
  1 23  1  0
 21 23  2  0
  2 24  1  0
 22 24  2  0
 15 25  2  0
 16 26  2  0
 21 27  1  0
 25 27  1  0
 22 28  1  0
 26 28  1  0
 17 29  2  0
 25 29  1  0
 18 30  2  0
 26 30  1  0
 27 31  2  0
 28 32  2  0
 19 33  1  0
 23 33  1  0
 29 33  1  0
 20 34  1  0
 24 34  1  0
 30 34  1  0
M  END
> <Source_Id>
31516

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dequalinium chloride (JAN/INN)"

> <Canonical_Smiles>
CC1=CC(=N)c2ccccc2N1CCCCCCCCCCN3C(=CC(=N)c4ccccc34)C

> <MMDid>
39297

> <Molecular_Formula>
C30H38N4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.309646

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 17 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  1  0
  3 22  1  0
  4 22  1  0
 15 22  1  0
 20 23  2  0
 21 24  1  0
 16 25  1  0
 20 25  1  0
M  END
> <Source_Id>
31526

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diethylaminoethyl diphenylhydroxypropionate hydrochloride (JAN)"

> <Canonical_Smiles>
CCN(CC)CCOC(=O)CC(O)(c1ccccc1)c2ccccc2

> <MMDid>
39298

> <Molecular_Formula>
C21H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.199094

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 20 21  1  0
 17 22  2  0
 18 22  1  0
  2 23  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 22 24  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
31527

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Domiphen bromide (JAN/USAN/INN)"

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1

> <MMDid>
39299

> <Molecular_Formula>
C22H40NO

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
334.311538

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  8 13  1  0
  9 14  1  0
 13 15  1  0
 13 16  1  0
 13 17  1  0
 11 18  1  0
  6 19  1  0
 12 19  1  0
 10 20  1  0
M  END
> <Source_Id>
31528

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mabuterol hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F

> <MMDid>
39300

> <Molecular_Formula>
C13H18ClF3N2O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.10597531

$$$$

  SciTegic01210911002D

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
31537

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium L-aspartate hydrate (JAN)"

> <Canonical_Smiles>
N[C@H](CC(=O)O)C(=O)O.N[C@H](CC(=O)[O-])C(=O)[O-]

> <MMDid>
39301

> <Molecular_Formula>
C8H12N2O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
264.05827

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 21 25  1  0
 22 25  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
31539

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diphenylpiperidinomethyldioxolan iodide (JAN)"

> <Canonical_Smiles>
C[N+]1(CC2COC(O2)(c3ccccc3)c4ccccc4)CCCCC1

> <MMDid>
39302

> <Molecular_Formula>
C22H28NO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.212553

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  1 11  1  0
 10 11  2  0
  2 12  1  0
 10 12  1  0
  8 13  1  0
 10 13  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 22  2  0
 20 22  1  0
 21 22  1  0
 14 24  1  0
 23 24  2  0
 15 25  1  0
 23 25  1  0
 21 26  1  0
 23 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
31542

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bethanidine sulfate (JAN/USAN)"

> <Canonical_Smiles>
CNC(=NC)NCc1ccccc1.CNC(=NC)NCc2ccccc2.OS(=O)(=O)O

> <MMDid>
39303

> <Molecular_Formula>
C20H32N6O4S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.220575

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  8  1  0
  7  9  1  0
  4 11  1  0
 10 11  1  0
  5 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
  6 15  1  0
  7 15  1  0
  8 16  1  0
  9 16  1  0
 10 16  1  0
  1 17  1  0
 12 17  1  0
  2 18  1  0
 13 18  1  0
  3 19  1  0
 14 19  1  0
M  END
> <Source_Id>
31545

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trimetazidine hydrochloride (JP15)"

> <Canonical_Smiles>
COc1ccc(CN2CCNCC2)c(OC)c1OC

> <MMDid>
39304

> <Molecular_Formula>
C14H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.163043

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  3  6  1  0
  4  6  2  0
  7  3  1  1
  1  8  1  0
  7  9  1  0
  2 10  1  0
  4 11  1  0
  5 11  2  0
  5 12  1  0
  6 12  1  0
  7 13  1  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
M  CHG  2  13  -1  16  -1
M  END
> <Source_Id>
31549

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Polaprezinc (JAN/INN)"

> <Canonical_Smiles>
NCCC(=O)[N-][C@@H](Cc1cnc[nH]1)C(=O)[O-]

> <MMDid>
39305

> <Molecular_Formula>
C9H12N4O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
224.089843

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  2  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 17 20  2  0
 13 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
31553

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium prasterone sulfate (JP15)"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](CC[C@]34C)OS(=O)(=O)[O-])[C@H]1CCC2=O

> <MMDid>
39306

> <Molecular_Formula>
C19H27O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.157372

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 12  1  0
  8 15  2  0
 13 16  2  0
 15 16  1  0
  9 17  2  0
 15 17  1  0
 10 18  1  0
 14 18  2  0
 11 19  1  0
 14 19  1  0
 16 19  1  0
 12 20  1  0
 17 20  1  0
  2 21  1  0
 13 21  1  0
M  END
> <Source_Id>
31556

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Neticonazole hydrochloride (JAN)"

> <Canonical_Smiles>
CCCCCOc1ccccc1\C(=C/SC)\n2ccnc2

> <MMDid>
39307

> <Molecular_Formula>
C17H22N2OS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.145284

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  1
 12 23  1  1
 14 24  1  1
 16 25  1  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
31557

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Riboflavin sodium phosphate (JP15)"

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C)[O-]

> <MMDid>
39308

> <Molecular_Formula>
C17H20N4O9P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
455.096244

$$$$

  SciTegic01210911002D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  2  0
  5  7  1  0
  4  8  1  0
  6  9  2  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 15 17  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
M  CHG  2  10  -1  20  -1
M  END
> <Source_Id>
31558

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ferrotrenine (JAN/INN)"

> <Canonical_Smiles>
C\C=N\C(C(C)O)C(=O)[O-].C\C=N\C(C(C)O)C(=O)[O-]

> <MMDid>
39309

> <Molecular_Formula>
C12H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
288.13104

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  6  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
  7 18  1  0
 11 18  1  0
 15 18  2  0
  8 19  2  0
 12 19  1  0
  9 20  2  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 10 22  2  0
 19 22  1  0
 13 23  1  0
 14 24  1  0
  1 25  1  0
  2 25  1  0
 16 25  1  0
 23 26  2  0
 23 27  1  0
 24 28  2  0
  3 29  1  0
 20 29  1  0
 17 30  1  0
 22 30  1  0
 21 31  1  0
 24 31  1  0
M  END
> <Source_Id>
31559

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sarpogrelate hydrochloride (JAN)"

> <Canonical_Smiles>
COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1

> <MMDid>
39310

> <Molecular_Formula>
C24H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.215139

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
31560

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium glucuronate hydrate (JAN)"

> <Canonical_Smiles>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]

> <MMDid>
39311

> <Molecular_Formula>
C6H9O7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
193.034281

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  9  1  0
  6  9  1  0
  7 10  2  0
 10 11  1  0
  9 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 18 20  1  0
 19 21  2  0
 10 22  1  0
 19 22  1  0
 12 23  1  1
 14 23  2  0
 11 24  2  0
 13 25  1  0
 15 25  1  0
 16 25  1  0
 14 26  1  0
 15 27  2  0
 17 28  2  0
 18 29  2  0
  5 30  1  0
 24 30  1  0
  8 31  1  0
 17 31  1  0
  8 32  1  0
 18 32  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 19 34  1  0
M  END
> <Source_Id>
31563

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefetamet pivoxil hydrochloride (JAN)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C)O)\C3=CSC(=N)N3

> <MMDid>
39312

> <Molecular_Formula>
C20H25N5O7S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.119542

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  9 10  1  0
  8 11  2  0
  9 11  1  0
  2 12  1  0
 10 12  1  0
  3 13  1  0
 11 13  1  0
M  END
> <Source_Id>
31569

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methoxyphenamine hydrochloride (JAN)"

> <Canonical_Smiles>
CCC(NC)c1ccccc1OC

> <MMDid>
39313

> <Molecular_Formula>
C11H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.131014

$$$$

  SciTegic01210911002D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  CHG  5   1   1   3  -1   4  -1   6  -1  10  -1
M  END
> <Source_Id>
31575

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bismuth subnitrate (JP15/USP)"

> <Canonical_Smiles>
O[NH+]([O-])[O-].[O-]N(=O)=O.[O-]N(=O)=O

> <MMDid>
39314

> <Molecular_Formula>
H2N3O9

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
187.97746

$$$$

  SciTegic01210911002D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 12 17  2  0
  2 18  1  0
 13 18  2  0
  3 19  1  0
  4 19  1  0
  9 19  1  0
  5 20  1  0
  7 20  1  0
 10 20  1  0
  6 21  1  0
  8 21  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
M  CHG  3  22  -1  23  -1  25  -1
M  END
> <Source_Id>
31578

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadodiamide hydrate (JAN)"

> <Canonical_Smiles>
CN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
39315

> <Molecular_Formula>
C16H26N5O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
416.176493

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
  3 21  1  0
 16 21  2  0
  4 22  1  0
 17 22  2  0
  5 23  1  0
  6 23  1  0
 13 23  1  0
  7 24  1  0
 11 24  1  0
 14 24  1  0
  8 25  1  0
 12 25  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
 20 32  2  0
 20 33  1  0
  1 34  1  0
  9 34  1  0
  2 35  1  0
 10 35  1  0
M  CHG  3  26  -1  27  -1  29  -1
M  END
> <Source_Id>
31579

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadoversetamide (JAN/USP/INN)"

> <Canonical_Smiles>
COCCN=C([O-])CN(CCN(CCN(CC(=O)O)CC(=NCCOC)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
39316

> <Molecular_Formula>
C20H34N5O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
504.228923

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 17 12  1  1
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
31581

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hyoscyamine methylbromide (JAN)"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3

> <MMDid>
39317

> <Molecular_Formula>
C18H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.191818

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  4 11  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  1
 14 19  2  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 15 22  2  0
 17 23  2  0
 17 24  1  0
 10 25  1  0
 11 25  1  0
 16 26  1  1
 18 26  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
31582

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Propicillin potassium (JAN)"

> <Canonical_Smiles>
CCC(Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
39318

> <Molecular_Formula>
C18H21N2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
377.11657

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
  3 13  1  0
  6 14  1  1
  4 15  1  0
  8 15  1  1
  7 16  1  1
  9 16  1  0
M  END
> <Source_Id>
31584

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ancitabine hydrochloride (JAN)"

> <Canonical_Smiles>
OC[C@@H]1O[C@H]2[C@H](OC3=NC(=N)C=CN23)[C@H]1O

> <MMDid>
39319

> <Molecular_Formula>
C9H11N3O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.074957

$$$$

  SciTegic01210911002D

 65 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 15 16  1  0
 14 17  1  0
 18 15  1  1
 16 19  1  0
 18 20  1  0
 19 21  2  0
 17 22  2  0
 18 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 28 29  1  0
 27 30  1  0
 31 28  1  1
 29 32  1  0
 31 33  1  0
 32 34  2  0
 30 35  2  0
 31 35  1  0
 30 36  1  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 41 42  1  0
 40 43  1  0
 44 41  1  1
 42 45  1  0
 44 46  1  0
 45 47  2  0
 43 48  2  0
 44 48  1  0
 43 49  1  0
 45 50  1  0
 46 51  2  0
 46 52  1  0
 54 55  1  0
 53 56  1  0
 57 54  1  1
 55 58  1  0
 57 59  1  0
 58 60  2  0
 56 61  2  0
 57 61  1  0
 56 62  1  0
 58 63  1  0
 59 64  2  0
 59 65  1  0
M  CHG  8  10  -1  11  -1  13  -1  23  -1  24  -1  26  -1  36  -1  37  -1
M  CHG  1  39  -1
M  END
> <Source_Id>
31593

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aceglutamide aluminum (JP15/USAN)"

> <Canonical_Smiles>
CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)[O-])C(=O)[O-])[O-].CC(=N[C@H](CCC(=N)[O-])C(=O)[O-])[O-].CC(=N[C@H](CCC(=N)[O-])C(=O)[O-])[O-]

> <MMDid>
39320

> <Molecular_Formula>
C35H51N10O20

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
10

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-9

> <accurate_mass>
931.323174

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  9 12  1  0
  1 13  1  0
 10 13  2  0
 12 13  1  0
  2 14  1  0
  9 14  2  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
 10 16  1  0
 14 17  1  0
 11 18  1  0
 17 20  1  0
 17 21  2  0
 19 22  2  0
 19 23  1  0
 15 24  1  0
 19 24  1  0
 18 25  2  0
 16 26  1  0
 18 26  1  0
M  END
> <Source_Id>
31603

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nafamostat mesilate (JAN)"

> <Canonical_Smiles>
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(=N)N

> <MMDid>
39321

> <Molecular_Formula>
C19H17N5O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.138225

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
  5 11  1  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
  6 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
 16 19  1  0
 14 20  2  0
 15 21  2  0
  2 22  1  0
 15 22  1  0
 13 23  1  0
 14 23  1  0
M  END
> <Source_Id>
31605

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gabexate mesilate (JP15)"

> <Canonical_Smiles>
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1

> <MMDid>
39322

> <Molecular_Formula>
C16H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.168857

$$$$

  SciTegic01210911002D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  5  6  1  0
  7 11  1  0
  8 11  1  0
  6 12  2  0
  9 13  2  0
 12 13  1  0
 11 15  2  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
  2 23  1  0
  3 23  1  0
  4 23  1  0
 20 23  1  0
 21 24  2  0
 22 25  2  0
 13 26  1  0
 21 26  1  0
 14 27  1  1
 16 27  2  0
 15 28  1  0
 17 28  1  0
 18 28  1  0
 16 29  1  0
 17 30  2  0
 19 31  2  0
 20 32  2  0
 22 33  1  0
  7 34  1  0
 22 34  1  0
 10 35  1  0
 19 35  1  0
 10 36  1  0
 20 36  1  0
  8 37  1  0
 18 37  1  1
  9 38  1  0
 21 38  1  0
M  END
> <Source_Id>
31612

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefcapene pivoxil hydrochloride hydrate (JP15)"

> <Canonical_Smiles>
CC\C=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)COC(=N)O)O)\C3=CSC(=N)N3

> <MMDid>
39323

> <Molecular_Formula>
C23H29N5O8S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.145757

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  9  7  1  1
  8 10  1  0
  7 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 17 18  2  0
  8 19  1  0
 17 19  1  0
 11 20  1  1
 13 20  2  0
 10 21  2  0
 12 22  1  0
 14 22  1  0
 15 22  1  0
 13 23  1  0
 14 24  2  0
 16 25  2  0
 16 26  1  0
  1 27  1  0
 21 27  1  0
  4 28  1  0
  9 28  1  0
  5 29  1  0
 15 29  1  1
  6 30  1  0
 17 30  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
31613

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefovecin sodium (JAN/USAN)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3)[O-])\C4=CSC(=N)N4

> <MMDid>
39324

> <Molecular_Formula>
C17H18N5O6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
452.069303

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  2  0
  5  8  1  0
  6  8  1  0
  7  9  2  0
  3 10  2  0
  9 11  1  0
  8 13  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 10 18  1  0
 19 20  2  0
  9 21  1  0
 19 21  1  0
 12 22  1  1
 14 22  2  0
 11 23  2  0
 13 24  1  0
 15 24  1  0
 16 24  1  0
 14 25  1  0
 15 26  2  0
 17 27  2  0
 17 28  1  0
 18 29  2  0
  1 30  1  0
 23 30  1  0
  4 31  1  0
 10 31  1  0
  5 32  1  0
 16 32  1  1
  6 33  1  0
 18 33  1  0
  7 34  1  0
 19 34  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
31614

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ceftiofur sodium (JAN/USAN)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)[O-])\C4=CSC(=N)N4

> <MMDid>
39325

> <Molecular_Formula>
C19H16N5O7S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
522.020639

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  2  0
  1 11  2  0
  2 11  1  0
  5 11  1  0
  3 12  2  0
  4 12  1  0
  9 12  1  0
  6 13  1  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
  9 15  1  0
 10 15  1  0
 13 16  2  0
 13 17  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
31616

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ozagrel sodium (JAN)"

> <Canonical_Smiles>
[O-]C(=O)\C=C\c1ccc(Cn2ccnc2)cc1

> <MMDid>
39326

> <Molecular_Formula>
C13H11N2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
227.081504

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  2  8  2  0
  7  9  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  2 18  1  0
  7 19  1  0
 16 19  1  0
 10 20  1  1
 12 20  2  0
  9 21  2  0
 18 22  2  0
 11 23  1  0
 13 23  1  0
 14 23  1  0
 12 24  1  0
 13 25  2  0
 15 26  2  0
 15 27  1  0
  1 28  1  0
 21 28  1  0
  3 29  1  0
  8 29  1  0
  4 30  1  0
 14 30  1  1
  5 31  1  0
 16 31  1  0
  8 32  1  0
 22 32  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
31619

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefuzonam sodium (JAN)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)[O-])\C4=CSC(=N)N4

> <MMDid>
39327

> <Molecular_Formula>
C16H14N7O5S4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
511.993378

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  7 11  2  0
  8 11  1  0
  9 12  1  0
 10 12  2  0
 11 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  2 21  1  0
  3 21  1  0
 15 21  1  0
 13 22  1  1
 14 23  1  1
 16 23  2  0
 15 24  1  0
 17 24  1  0
 18 24  1  0
 16 25  1  0
 17 26  2  0
 19 27  2  0
 20 28  2  0
  9 29  1  0
 19 29  1  0
 10 30  1  0
 20 30  1  0
 12 31  1  0
 20 31  1  0
 18 32  1  1
 21 32  1  0
M  END
> <Source_Id>
31627

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lenampicillin hydrochloride (JP15)"

> <Canonical_Smiles>
CC1=C(COC(=O)[C@H]2N3[C@@H](SC2(C)C)[C@@H](N=C(O)[C@@H](N)c4ccccc4)C3=O)OC(=O)O1

> <MMDid>
39328

> <Molecular_Formula>
C21H23N3O7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.125673

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  2  0
 11 13  1  0
 12 14  1  0
  2 16  1  0
 11 17  1  0
 15 18  1  0
 12 19  1  0
 20 21  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 13 23  1  0
 21 23  1  1
 24  5  1  1
 10 24  1  0
 15 24  1  0
 25  6  1  1
 17 25  1  0
 21 25  1  0
 26  7  1  1
 22 26  1  0
 18 27  1  0
 25 27  1  0
 26 27  1  0
  8 28  1  0
  9 28  1  0
 14 28  1  0
 16 29  2  0
 17 30  1  1
 18 31  2  0
 19 32  2  0
 27 33  1  1
 16 34  1  0
 22 34  1  1
 19 35  1  0
 20 35  1  1
 24 36  1  0
 26 36  1  0
M  END
> <Source_Id>
31628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Colforsin daropate hydrochloride (JAN)"

> <Canonical_Smiles>
CN(C)CCC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]13)C=C

> <MMDid>
39329

> <Molecular_Formula>
C27H43NO8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.298869

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  2  0
  7 12  1  0
 11 12  2  0
  8 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
 10 15  1  0
 14 16  1  0
 15 16  2  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
  5 18  1  0
  6 18  1  0
 15 18  1  0
 16 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  1  19  -1
M  END
> <Source_Id>
31631

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dibunate sodium (JAN)"

> <Canonical_Smiles>
CC(C)(C)c1ccc2c(c(ccc2c1)C(C)(C)C)S(=O)(=O)[O-]

> <MMDid>
39330

> <Molecular_Formula>
C18H23O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.136242

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 18 19  1  0
  1 20  1  0
 12 21  2  0
 13 21  1  0
 14 22  2  0
 15 22  1  0
 16 23  2  0
 17 23  1  0
 20 24  1  0
 21 24  1  0
 22 25  1  0
 23 25  1  0
  2 26  1  0
 18 26  1  0
 20 26  1  0
 24 27  1  0
 19 28  1  0
 25 28  1  0
M  END
> <Source_Id>
31632

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Difeterol hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C(O)c1ccccc1)N(C)CCOC(c2ccccc2)c3ccccc3

> <MMDid>
39331

> <Molecular_Formula>
C25H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.219829

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  9 10  1  0
  7 12  1  0
 11 12  2  0
  8 13  1  0
 11 14  1  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
  3 17  1  0
  4 17  1  0
 15 17  1  0
  5 18  1  0
  6 18  1  0
  9 18  1  0
 10 19  1  0
 12 19  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
31633

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimazole dihydrochloride (JAN)"

> <Canonical_Smiles>
CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C

> <MMDid>
39332

> <Molecular_Formula>
C15H23N3OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.156183

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  4 12  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 18  2  0
 17 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 19 21  2  0
 11 22  1  0
 12 22  1  0
 14 22  1  0
 13 23  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
31636

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clemizole hydrochloride (JAN)"

> <Canonical_Smiles>
Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <MMDid>
39333

> <Molecular_Formula>
C19H20ClN3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
325.13457471

$$$$

  SciTegic01210911002D

 53 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
  3 16  1  0
  6 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 34  1  0
 28 35  1  0
 29 35  1  0
 30 36  1  0
 31 37  1  1
 32 38  1  1
 33 39  1  1
 34 40  1  1
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 47  1  0
 41 48  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  1
 45 51  1  1
 46 52  1  1
 47 53  1  1
M  CHG  3  19  -1  21  -1  23  -1
M  END
> <Source_Id>
31638

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadopentetate dimeglumine (JAN/USP)"

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
39334

> <Molecular_Formula>
C28H54N5O20

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
780.334573

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
 10 12  1  0
  3 13  1  0
  9 13  1  0
  4 14  1  0
 13 14  1  0
 10 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
31640

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Loxoprofen sodium hydrate (JP15)"

> <Canonical_Smiles>
CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1

> <MMDid>
39335

> <Molecular_Formula>
C15H17O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
245.117221

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 19  1  1  1
 17 19  1  0
  7 20  2  0
  8 20  1  0
  5 21  2  0
  6 21  1  0
  9 22  2  0
 10 22  1  0
 11 23  1  0
 12 23  1  0
 13 25  1  0
 14 25  1  0
 25 18  1  1
 20 25  1  0
 15 26  1  0
 19 26  1  0
 26 21  1  1
 24 26  1  0
 22 27  1  0
 18 28  3  0
 16 29  1  0
 17 29  1  0
 23 29  1  1
 24 30  2  0
 24 31  1  0
M  END
> <Source_Id>
31647

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levocabastine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
C[C@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4

> <MMDid>
39336

> <Molecular_Formula>
C26H29FN2O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.2213062

$$$$

  SciTegic01210911002D

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  3  4  1  0
M  CHG  2   2  -1   4  -1
M  END
> <Source_Id>
31656

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chlorinated lime (JP15)"

> <Canonical_Smiles>
[O-]Cl.[O-]Cl

> <MMDid>
39337

> <Molecular_Formula>
Cl2O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
101.92643742

$$$$

  SciTegic01210911002D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
 10  2  1  1
  8 11  1  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 15 16  1  0
 13 17  1  0
 18 22  1  0
 19 22  1  0
 12 23  1  1
 20 23  2  0
 14 24  2  0
 22 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 21 28  1  0
 27 28  1  0
  5 29  1  0
  6 29  1  0
 15 29  1  0
  7 30  1  0
 16 30  1  0
 20 30  1  0
 13 31  1  0
 18 31  1  0
 19 31  1  0
 10 32  1  0
 14 33  1  0
 15 34  2  0
 16 35  2  0
 17 36  2  0
 17 37  1  0
 18 38  2  0
 20 39  1  0
  4 40  1  0
 22 40  1  0
  8 41  1  0
 19 41  1  1
  9 42  1  0
 21 42  1  0
M  CHG  1  33  -1
M  END
> <Source_Id>
31661

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefbuperazone sodium (JP15)"

> <Canonical_Smiles>
CCN1CCN(C(=N[C@@H]([C@@H](C)O)C(=N[C@@]2(OC)[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)[O-])O)C(=O)C1=O

> <MMDid>
39338

> <Molecular_Formula>
C22H28N9O9S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
9

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
626.144594

$$$$

  SciTegic01210911002D

 66 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  2  0
  7 18  1  0
 15 18  1  0
  9 19  1  1
 11 19  2  0
 16 20  2  0
  8 21  2  0
 20 22  1  0
 22 23  2  0
  1 24  1  0
 16 24  1  0
 23 24  1  0
 10 25  1  0
 12 25  1  0
 13 25  1  0
 11 26  1  0
 12 27  2  0
 14 28  2  0
 14 29  1  0
  2 30  1  0
 21 30  1  0
  3 31  1  0
 13 31  1  1
  5 32  1  0
 15 32  1  0
  4 33  1  0
 16 33  1  0
 36 39  1  0
 37 39  1  0
 38 40  2  0
 40 41  1  0
 39 43  2  0
 41 44  1  0
 42 45  1  0
 42 46  1  0
 43 47  1  0
 48 50  2  0
 40 51  1  0
 48 51  1  0
 42 52  1  1
 44 52  2  0
 49 53  2  0
 41 54  2  0
 53 55  1  0
 55 56  2  0
 34 57  1  0
 49 57  1  0
 56 57  1  0
 43 58  1  0
 45 58  1  0
 46 58  1  0
 44 59  1  0
 45 60  2  0
 47 61  2  0
 47 62  1  0
 35 63  1  0
 54 63  1  0
 36 64  1  0
 46 64  1  1
 38 65  1  0
 48 65  1  0
 37 66  1  0
 49 66  1  0
M  END
> <Source_Id>
31664

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefmenoxime hydrochloride (JP15/USP)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)O)\C4=CSC(=N)N4.CO\N=C(/C(=N[C@@H]5[C@@H]6SCC(=C(N6C5=O)C(=O)O)CSc7nnnn7C)O)\C8=CSC(=N)N8

> <MMDid>
39339

> <Molecular_Formula>
C32H34N18O10S6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
18

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1022.102958

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
 10  1  1  1
  2 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
  8 14  1  0
  7 15  1  0
  9 16  1  0
  7 17  1  0
 14 18  1  0
 16 18  1  0
 19 20  2  0
 10 21  1  0
 15 21  1  0
 12 22  1  0
 19 22  1  0
 13 23  1  0
 20 23  1  0
 14 24  2  0
 19 24  1  0
 18 25  2  0
 20 25  1  0
  8 26  1  0
  9 26  1  0
 11 26  1  0
 15 27  1  1
 11 28  2  0
 21 29  1  1
 22 30  2  0
 23 31  2  0
 24 32  1  0
 25 33  1  0
 26 34  1  1
 10 35  1  0
 17 35  1  0
 16 36  1  1
 17 36  1  1
M  END
> <Source_Id>
31671

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Idarubicin hydrochloride (JP15/USP)"

> <Canonical_Smiles>
C[C@H]1O[C@@H](C[C@@H](N)[C@H]1O)O[C@@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C

> <MMDid>
39340

> <Molecular_Formula>
C26H27NO9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.168584

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  1 13  1  0
 12 13  1  0
  2 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
  6 17  2  0
  7 17  1  0
 14 18  1  0
 15 18  1  0
 13 19  1  0
 14 19  1  0
 16 20  1  0
 18 21  1  0
 12 22  1  0
 17 22  1  0
M  END
> <Source_Id>
31672

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isoxsuprine hydrochloride (JAN/USP)"

> <Canonical_Smiles>
CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2

> <MMDid>
39341

> <Molecular_Formula>
C18H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.167794

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  7 11  2  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
  9 14  1  0
 12 14  1  0
  3 15  1  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 15 16  1  0
 13 17  2  0
  9 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  2  0
M  CHG  1  18  -1
M  END
> <Source_Id>
31685

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulpyrine (JP15)"

> <Canonical_Smiles>
CN(CS(=O)(=O)[O-])C1=C(C)N(C)N(C1=O)c2ccccc2

> <MMDid>
39342

> <Molecular_Formula>
C13H16N3O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
310.085604

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  1  0
  9 15  1  0
  7 16  1  0
  9 17  1  0
 18  1  1  1
 10 18  1  0
 19  2  1  1
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 20 22  1  0
 21 22  1  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 22 25  1  0
M  END
> <Source_Id>
31705

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirmenol hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
C[C@@H]1CCC[C@H](C)N1CCCC(O)(c2ccccc2)c3ccccn3

> <MMDid>
39343

> <Molecular_Formula>
C22H30N2O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.235813

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  1  0
  8 12  2  0
  9 13  1  0
 11 14  2  0
 12 14  1  0
 10 15  1  0
 12 15  1  0
 14 16  1  0
 13 17  2  0
 13 18  1  0
 15 19  2  0
M  CHG  1  18  -1
M  END
> <Source_Id>
31707

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amfenac sodium hydrate (JAN)"

> <Canonical_Smiles>
Nc1c(CC(=O)[O-])cccc1C(=O)c2ccccc2

> <MMDid>
39344

> <Molecular_Formula>
C15H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
254.08117

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  1
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  CHG  2  11  -1  13  -1
M  END
> <Source_Id>
31709

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxaliplatin (JAN/USAN/INN)"

> <Canonical_Smiles>
N[C@H]1CCCC[C@@H]1N.[O-]C(=O)C(=O)[O-]

> <MMDid>
39345

> <Molecular_Formula>
C8H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
202.09426

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 12  1  0
 11 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 10 15  2  0
 13 15  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
  9 18  1  0
 17 18  1  0
  4 19  1  0
 10 19  1  0
 16 19  1  0
 12 20  1  0
 16 21  2  0
 11 22  1  0
 15 22  1  0
M  END
> <Source_Id>
31714

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tilisolol hydrochloride (JAN)"

> <Canonical_Smiles>
CN1C=C(OCC(O)CNC(C)(C)C)c2ccccc2C1=O

> <MMDid>
39346

> <Molecular_Formula>
C17H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.178693

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  1
  8 17  1  0
M  END
> <Source_Id>
31717

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sapropterin hydrochloride (JAN)"

> <Canonical_Smiles>
C[C@@H](O)[C@@H](O)[C@@H]1CNC2=C(N1)C(=NC(=N)N2)O

> <MMDid>
39347

> <Molecular_Formula>
C9H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.11749

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  4 10  1  0
 11 12  1  0
  5 14  2  0
  6 14  1  0
 13 14  1  0
  7 15  2  0
  8 15  1  0
  9 17  1  0
 16 17  2  0
 10 18  2  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 16 20  1  0
  3 21  1  0
 15 21  1  0
M  END
> <Source_Id>
31720

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thonzylamine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1

> <MMDid>
39348

> <Molecular_Formula>
C16H22N4O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.179361

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  2  14  -1  16  -1
M  END
> <Source_Id>
31721

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Disodium edetate hydrate (JP15)"

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O

> <MMDid>
39349

> <Molecular_Formula>
C10H14N2O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
290.07392

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  6 10  1  0
  4 11  2  0
  9 11  1  0
  7 12  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  CHG  2  18  -1  20  -1
M  END
> <Source_Id>
31727

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lobenzarit disodium (JAN)"

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)[O-]

> <MMDid>
39350

> <Molecular_Formula>
C14H8ClNO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
289.01308871

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 21 25  1  0
 22 25  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
31734

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxapium iodide (JP15/INN)"

> <Canonical_Smiles>
C[N+]1(CC2COC(O2)(C3CCCCC3)c4ccccc4)CCCCC1

> <MMDid>
39351

> <Molecular_Formula>
C22H34NO2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
344.259503

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1  8  1  0
  2  8  1  0
  5  9  2  0
  6 10  2  0
  9 10  1  0
  7 11  1  0
  9 11  1  0
 10 12  1  0
  7 13  1  0
  8 13  1  0
 11 14  1  0
M  END
> <Source_Id>
31754

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clorprenaline hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)c1ccccc1Cl

> <MMDid>
39352

> <Molecular_Formula>
C11H16ClNO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.09204171

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  2 14  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 14 17  2  0
 15 17  1  0
 16 17  1  0
 13 18  1  0
M  END
> <Source_Id>
31756

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etifelmine hydrochloride (JAN)"

> <Canonical_Smiles>
CCC(=C(c1ccccc1)c2ccccc2)CN

> <MMDid>
39353

> <Molecular_Formula>
C17H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.151749

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  2 12  1  0
  7 13  1  0
 13  9  1  1
  5 14  2  0
 11 14  1  0
  9 15  1  0
 12 15  2  0
  8 16  1  0
 11 16  2  0
  6 17  2  0
 14 17  1  0
 13 18  1  0
 10 19  2  0
 12 19  1  0
 10 20  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
31757

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fabesetron hydrochloride (JAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1C[C@@H]2CCc3c(C)c4ccccc4n3C2=O

> <MMDid>
39354

> <Molecular_Formula>
C18H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.152812

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  1  1  1
  3  6  1  0
  5  7  1  0
  6  9  1  1
  8  9  2  0
  7 10  1  1
  7 11  1  0
  8 12  1  0
  8 13  1  0
 10 13  1  0
 11 13  1  0
  5 14  1  0
 10 15  2  0
 12 16  2  0
 12 17  1  0
  4 18  1  0
  6 18  1  0
  9 19  1  0
 11 19  1  1
 21 22  1  0
 21 23  1  0
 24 20  1  1
 22 25  1  0
 24 26  1  0
 25 28  1  1
 27 28  2  0
 26 29  1  1
 26 30  1  0
 27 31  1  0
 27 32  1  0
 29 32  1  0
 30 32  1  0
 24 33  1  0
 29 34  2  0
 31 35  2  0
 31 36  1  0
 23 37  1  0
 25 37  1  0
 28 38  1  0
 30 38  1  1
M  CHG  2  17  -1  36  -1
M  END
> <Source_Id>
31758

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Faropenem sodium (JP15)"

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2SC(=C(N2C1=O)C(=O)[O-])[C@@H]3CCCO3.C[C@H](O)[C@H]4[C@@H]5SC(=C(N5C4=O)C(=O)[O-])[C@@H]6CCCO6

> <MMDid>
39355

> <Molecular_Formula>
C24H28N2O10S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
568.117442

$$$$

  SciTegic01210911002D

 91 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  2  1  1
  6  3  1  1
  7  4  1  1
  5 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 14 15  1  0
  6 17  1  0
 13 17  1  0
  7 18  1  0
 10 19  1  0
 18 19  1  0
 14 20  1  0
 16 21  1  0
 16 22  1  0
 20 23  1  0
 21 24  1  0
 23 25  1  1
 24 26  1  1
  9 27  1  0
  8 28  1  0
 10 29  1  0
 15 30  1  0
 22 31  1  0
  8 32  1  1
  9 33  1  1
 10 34  1  1
 11 35  1  1
 12 36  1  1
 13 37  1  1
 14 38  1  1
 15 39  1  1
 16 40  1  1
 25 41  2  0
 25 42  1  0
 26 43  2  0
 26 44  1  0
  1 69  1  0
 27 69  1  1
  2 70  1  0
  3 71  1  0
  4 72  1  0
  5 73  1  0
 28 73  1  0
  6 74  1  0
 27 74  1  0
  7 75  1  0
 29 75  1  0
 17 76  1  1
 31 76  1  1
 18 77  1  1
 30 77  1  1
 20 78  1  1
 28 78  1  1
 21 79  1  1
 29 79  1  1
 23 80  1  0
 30 80  1  0
 24 81  1  0
 31 81  1  0
 19 82  1  1
 22 83  1  1
 32 84  1  0
 45 84  1  0
 46 84  2  0
 47 84  2  0
 33 85  1  0
 48 85  1  0
 49 85  2  0
 50 85  2  0
 34 86  1  0
 51 86  1  0
 52 86  2  0
 53 86  2  0
 54 87  1  0
 55 87  2  0
 56 87  2  0
 70 87  1  0
 57 88  1  0
 58 88  2  0
 59 88  2  0
 71 88  1  0
 60 89  1  0
 61 89  2  0
 62 89  2  0
 72 89  1  0
 63 90  1  0
 64 90  2  0
 65 90  2  0
 82 90  1  0
 66 91  1  0
 67 91  2  0
 68 91  2  0
 83 91  1  0
M  CHG  8  42  -1  44  -1  45  -1  48  -1  51  -1  54  -1  57  -1  60  -1
M  CHG  2  63  -1  66  -1
M  END
> <Source_Id>
31762

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fondaparinux sodium (JAN/USAN/INN)"

> <Canonical_Smiles>
CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H]([C@H](O[C@@H]5O[C@@H](COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]5NS(=O)(=O)[O-])[C@@H](O)[C
@@H]4O)C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3NS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)[O-])C(=O)[O-])[C@@H](O)[C@@H]1NS(=O)(=O)[O-]

> <MMDid>
39356

> <Molecular_Formula>
C31H43N3O49S8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-10

> <accurate_mass>
1496.86761

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  3 19  2  0
  4 19  1  0
  5 19  1  0
 15 20  1  0
 16 20  1  0
  6 21  2  0
  7 21  1  0
 22 17  1  1
 18 22  1  0
  8 23  1  0
  1 25  1  0
  2 25  1  0
  9 26  1  0
 15 26  1  0
 10 27  1  0
 24 27  2  0
 11 28  1  0
 12 28  1  0
 24 28  1  0
 20 29  1  1
 23 30  2  0
 24 31  1  0
 13 32  1  0
 14 32  1  0
 16 33  1  0
 21 33  1  0
 17 34  1  0
 23 34  1  0
 18 35  1  0
 25 35  1  0
 22 36  1  0
 25 36  1  0
M  END
> <Source_Id>
31765

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Landiolol hydrochloride (JAN)"

> <Canonical_Smiles>
CC1(C)OC[C@H](COC(=O)CCc2ccc(OC[C@H](O)CNCCN=C(O)N3CCOCC3)cc2)O1

> <MMDid>
39357

> <Molecular_Formula>
C25H39N3O8

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
509.273717

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  2  8  1  0
  3  9  1  0
 11  1  1  1
 10 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
  9 19  1  0
 10 19  1  0
 14 20  2  0
M  END
> <Source_Id>
31766

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lanperisone hydrochloride (JAN)"

> <Canonical_Smiles>
C[C@@H](CN1CCCC1)C(=O)c2ccc(cc2)C(F)(F)F

> <MMDid>
39358

> <Molecular_Formula>
C15H18F3NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.1340486

$$$$

  SciTegic01210911002D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  2  0
 13 18  2  0
 13 19  1  0
 20 21  1  0
  1 24  1  0
  2 25  1  0
 14 26  2  0
 15 26  1  0
 16 27  2  0
 17 27  1  0
 18 28  1  0
 22 28  2  0
 19 29  2  0
 22 29  1  0
 20 30  1  0
 26 30  1  0
 27 30  1  0
 24 31  2  0
 25 32  2  0
 28 33  1  0
 31 33  1  0
 32 33  1  0
 31 34  1  0
 32 35  1  0
  3 36  1  0
  4 36  1  0
 23 36  1  0
 24 37  1  0
 25 37  1  0
  5 38  1  0
 21 38  1  0
 23 38  1  0
 29 39  1  0
 34 40  2  0
 35 41  2  0
 39 42  2  0
 39 43  2  0
  6 44  1  0
 34 44  1  0
 35 45  1  0
 36 45  1  0
M  END
> <Source_Id>
31767

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lercanidipine hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OC(C)(C)CN(C)CCC(c3ccccc3)c4ccccc4)C

> <MMDid>
39359

> <Molecular_Formula>
C36H41N3O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.299537

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 14  2  0
  7 14  1  0
 10 14  1  0
 15  8  1  1
 12 15  1  0
 16  9  1  1
 13 16  1  0
 15 16  1  0
 17 10  1  1
 11 17  1  0
 11 18  1  0
 17 19  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 25 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 29 37  2  0
 30 37  1  0
 33 37  1  0
 38 31  1  1
 35 38  1  0
 39 32  1  1
 36 39  1  0
 38 39  1  0
 40 33  1  1
 34 40  1  0
 34 41  1  0
 40 42  1  0
 35 43  1  0
 36 43  1  0
 41 43  1  0
 41 44  2  0
 42 45  2  0
 42 46  1  0
M  CHG  2  23  -1  46  -1
M  END
> <Source_Id>
31772

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mitiglinide calcium hydrate (JAN)"

> <Canonical_Smiles>
[O-]C(=O)[C@@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc3ccccc3.[O-]C(=O)[C@@H](CC(=O)N4C[C@H]5CCCC[C@H]5C4)Cc6ccccc6

> <MMDid>
39360

> <Molecular_Formula>
C38H48N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
628.35014

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  6  7  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 14 16  1  0
 15 17  2  0
  8 18  1  0
  1 19  1  0
  9 19  2  0
 14 20  2  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 10 22  2  0
 19 22  1  0
 11 23  2  0
 13 24  1  0
 23 24  1  0
 12 25  2  0
 23 25  1  0
 22 26  1  0
 20 27  1  0
 21 28  1  0
 26 28  1  0
  2 29  1  0
  3 29  1  0
 24 29  1  0
 18 30  1  0
 25 30  1  0
 27 30  1  0
 26 31  2  0
 27 32  2  0
M  END
> <Source_Id>
31773

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mozavaptane hydrochloride (JAN)"

> <Canonical_Smiles>
CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c4ccccc14

> <MMDid>
39361

> <Molecular_Formula>
C27H29N3O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.225977

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  3 10  1  0
  9 11  1  0
 12 13  1  0
  4 15  1  0
  5 15  2  0
  6 15  1  0
  7 16  2  0
  8 16  1  0
 14 17  2  0
 14 18  1  0
  9 20  1  0
 17 20  1  0
  1 21  1  0
 17 21  1  0
 19 21  1  0
  2 22  1  0
 18 22  1  0
 19 22  1  0
 10 23  1  0
 11 23  1  0
 12 23  1  0
 16 24  1  0
 13 25  1  0
 18 26  2  0
 19 27  2  0
 24 28  2  0
 24 29  2  0
M  END
> <Source_Id>
31774

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nifekalant hydrochloride (JAN)"

> <Canonical_Smiles>
CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)N(=O)=O)N(C)C1=O

> <MMDid>
39362

> <Molecular_Formula>
C19H27N5O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.20122

$$$$

  SciTegic01210911002D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  7 10  1  0
  8 13  1  0
 11 13  2  0
 12 13  1  0
  9 14  1  0
 11 15  1  0
 14 15  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  2  0
 10 22  1  0
 16 22  1  0
 12 23  1  0
 17 23  1  0
 16 24  1  0
 17 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  2  0
 31 34  1  0
 32 37  1  0
 35 37  2  0
 36 37  1  0
 33 38  1  0
 35 39  1  0
 38 39  2  0
 38 42  1  0
 39 43  1  0
 40 44  2  0
 41 45  2  0
 34 46  1  0
 40 46  1  0
 36 47  1  0
 41 47  1  0
 40 48  1  0
 41 48  1  0
M  END
> <Source_Id>
31775

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Olanexidine hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CCCCCCCCNC(=N)NC(=N)NCc1ccc(Cl)c(Cl)c1.CCCCCCCCNC(=N)NC(=N)NCc2ccc(Cl)c(Cl)c2

> <MMDid>
39363

> <Molecular_Formula>
C34H54Cl4N10

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
10

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.32870084

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  7  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 14  1  0
 12 14  2  0
 13 14  1  0
 12 15  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 16 20  1  0
  8 21  1  0
 15 21  2  0
  7 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 13 23  1  0
 18 24  2  0
 19 25  2  0
 11 26  1  0
 15 26  1  0
M  END
> <Source_Id>
31779

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pibutidine hydrochloride (JAN)"

> <Canonical_Smiles>
NC1=C(NC\C=C/COc2cc(CN3CCCCC3)ccn2)C(=O)C1=O

> <MMDid>
39364

> <Molecular_Formula>
C19H24N4O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.184841

$$$$

  SciTegic01210911002D

 62 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  7 15  2  0
  8 15  1  0
  5 16  1  0
  6 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
  3 20  2  0
 12 21  1  0
  4 22  2  0
 20 22  1  0
 14 23  1  0
 15 24  1  0
 20 24  1  0
 21 24  2  0
 16 25  1  0
 21 25  1  0
 17 26  1  0
 22 27  1  0
 25 27  2  0
 18 28  1  1
 19 29  1  1
 23 30  2  0
 23 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 36 37  1  0
 38 40  1  0
 39 41  2  0
 42 43  2  0
 38 46  2  0
 39 46  1  0
 36 47  1  0
 37 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 34 51  2  0
 43 52  1  0
 35 53  2  0
 51 53  1  0
 45 54  1  0
 46 55  1  0
 51 55  1  0
 52 55  2  0
 47 56  1  0
 52 56  1  0
 48 57  1  0
 53 58  1  0
 56 58  2  0
 49 59  1  1
 50 60  1  1
 54 61  2  0
 54 62  1  0
M  CHG  2  31  -1  62  -1
M  END
> <Source_Id>
31780

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pitavastatin calcium (JAN)"

> <Canonical_Smiles>
O[C@@H](C[C@@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)[O-].O[C@@H](C[C@@H](O)\C=C\c5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8)CC(=O)[O-]

> <MMDid>
39365

> <Molecular_Formula>
C50H46F2N2O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
2

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
840.3211264

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  3 10  1  0
  7 10  2  0
  3 11  1  0
  9 12  1  0
  8 14  2  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  0
 19 21  2  0
  7 22  1  0
 20 22  2  0
  9 23  1  0
 19 23  1  0
 13 24  1  1
 15 24  2  0
 12 25  2  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 11 27  2  0
 11 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 18 32  1  0
  2 33  1  0
 25 33  1  0
  4 34  1  0
 17 34  1  1
  6 35  1  0
 19 35  1  0
  5 36  1  0
 20 36  1  0
 10 37  1  0
 20 37  1  0
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
31781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefodizime sodium (JP15)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)[O-])s3)[O-])\C4=CSC(=N)N4

> <MMDid>
39366

> <Molecular_Formula>
C20H18N6O7S4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
582.010885

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  1 16  1  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  1  0
 17 19  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 16 21  1  0
 20 21  1  0
M  END
> <Source_Id>
31790

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Terodiline hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
CC(CC(c1ccccc1)c2ccccc2)NC(C)(C)C

> <MMDid>
39367

> <Molecular_Formula>
C20H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.214349

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  3 11  1  0
  4 12  2  0
  5 13  2  0
  9 15  1  0
 14 15  1  0
 16  6  1  1
 10 16  1  0
  7 17  2  0
  8 18  2  0
 15 19  2  0
 17 19  1  0
 18 19  1  0
 20  1  1  1
 11 20  1  0
 14 20  1  0
 16 20  1  0
 12 21  1  0
 17 21  1  0
 13 22  1  0
 18 22  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
31792

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiquizium bromide (JAN/INN)"

> <Canonical_Smiles>
C[N@+]12CCCC[C@H]1CCC(=C(c3cccs3)c4cccs4)C2

> <MMDid>
39368

> <Molecular_Formula>
C19H24NS2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
330.135565

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
 14 19  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source_Id>
31793

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pipradrol hydrochloride (JAN)"

> <Canonical_Smiles>
OC(C1CCCCN1)(c2ccccc2)c3ccccc3

> <MMDid>
39369

> <Molecular_Formula>
C18H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.162314

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  3 11  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
 14 16  1  0
  5 17  1  0
  6 17  1  0
 10 17  1  0
 13 18  1  0
 15 19  2  0
  4 20  1  0
 15 20  1  0
M  END
> <Source_Id>
31795

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tolycaine hydrochloride (JAN)"

> <Canonical_Smiles>
CCN(CC)CC(=Nc1c(C)cccc1C(=O)OC)O

> <MMDid>
39370

> <Molecular_Formula>
C15H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.163043

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7 11  1  0
  9 11  1  0
 10 11  1  0
  3 12  1  0
  7 12  1  0
  4 13  1  0
  8 13  2  0
  8 14  1  0
 12 14  2  0
  1 15  1  0
  5 15  1  0
  9 15  1  0
 14 15  1  0
  2 16  1  0
  6 16  1  0
 10 16  1  0
 13 17  1  0
M  END
> <Source_Id>
31796

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eptazocine hydrobromide (JAN)"

> <Canonical_Smiles>
CN1CCC2(C)CC(C1)Cc3ccc(O)cc23

> <MMDid>
39371

> <Molecular_Formula>
C15H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.162314

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  5 17  1  0
 11 17  1  0
  4 18  1  0
  5 19  2  0
 12 20  2  0
 12 21  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
31797

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium metrizoate (JAN/INN)"

> <Canonical_Smiles>
CN(C(=O)C)c1c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c1I

> <MMDid>
39372

> <Molecular_Formula>
C12H10I3N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
626.776913

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  8  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  5 12  1  0
  9 13  2  0
 11 14  2  0
 13 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 12 19  2  0
 14 19  1  0
 12 20  1  0
 15 21  2  0
 15 22  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
31800

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium tyropanoate (JAN/INN)"

> <Canonical_Smiles>
CCCC(=Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I)[O-]

> <MMDid>
39373

> <Molecular_Formula>
C15H17I3NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
639.833699

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  4  9  1  0
  6  9  2  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  8 13  1  0
 12 13  1  0
  7 14  1  0
 10 14  1  0
  7 15  1  0
 11 15  1  0
M  END
> <Source_Id>
31804

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Safrazine hydrochloride (JAN)"

> <Canonical_Smiles>
CC(CCc1ccc2OCOc2c1)NN

> <MMDid>
39374

> <Molecular_Formula>
C11H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.121178

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
 16 17  1  0
 18 20  2  0
 21 19  1  1
 20 21  1  0
 18 22  1  0
 23 10  1  1
 11 24  1  0
  8 25  1  0
  9 26  1  0
 27 22  1  1
  1 29  1  0
  2 29  1  0
 23 29  1  0
 24 29  1  0
 30  3  1  1
 14 30  1  0
 16 30  1  0
 21 30  1  0
 31  4  1  1
 15 31  1  0
 19 31  1  0
 28 31  1  0
 32  5  1  1
 12 32  1  0
 23 32  1  0
 27 32  1  0
 33  6  1  1
 17 33  1  0
 20 33  1  0
 34  7  1  1
 13 34  1  0
 27 34  1  0
 33 34  1  0
 22 35  2  0
 25 36  2  0
 25 37  1  0
 26 38  2  0
 28 39  2  0
 28 40  1  0
 24 41  1  1
 26 41  1  0
M  CHG  2  37  -1  40  -1
M  END
> <Source_Id>
31815

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbenoxolone sodium (JAN/USAN)"

> <Canonical_Smiles>
CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)[O-])OC(=O)CCC(=O)[O-]

> <MMDid>
39375

> <Molecular_Formula>
C34H48O7

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
568.338907

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1 11  1  0
  7 11  2  0
  3 12  2  0
  4 12  1  0
  9 13  1  0
 10 13  1  0
  5 14  2  0
  6 14  1  0
  8 15  2  0
  7 16  1  0
 15 16  1  0
 12 17  1  0
 13 19  2  0
 15 20  1  0
 17 21  1  0
 18 22  1  0
 18 23  1  0
 19 24  1  0
  8 26  1  0
 11 26  1  0
 17 27  1  1
 20 27  2  0
 18 28  1  1
 21 28  2  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 25 32  1  0
 31 32  1  0
 19 33  1  0
 22 33  1  0
 23 33  1  0
 14 34  1  0
 16 35  2  0
 20 36  1  0
 21 37  1  0
 22 38  2  0
 24 39  2  0
 24 40  1  0
  9 41  1  0
 23 41  1  1
 10 42  1  0
 25 42  1  0
M  CHG  1  34  -1
M  END
> <Source_Id>
31819

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefpiramide sodium (JP15/USAN)"

> <Canonical_Smiles>
CC1=CC(=O)C(=CN1)C(=N[C@H](C(=N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)O)c5ccc([O-])cc5)O

> <MMDid>
39376

> <Molecular_Formula>
C25H23N8O7S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
611.112565

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  9 10  2  0
 13  1  1  1
  7 13  1  0
  5 14  2  0
  6 14  1  0
  8 14  1  0
  9 15  1  0
 11 15  2  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
 12 18  1  0
 15 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 18 23  1  1
 19 24  1  0
M  END
> <Source_Id>
31821

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dilevalol hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
C[C@@H](CCc1ccccc1)NC[C@@H](O)c2ccc(O)c(c2)C(=N)O

> <MMDid>
39377

> <Molecular_Formula>
C19H24N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.178693

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
 10 12  1  0
 13 16  1  0
 14 16  1  0
  8 17  1  0
  9 18  2  0
 16 18  1  1
 15 19  2  0
 19 20  1  0
 20 21  2  0
  1 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 13 23  1  0
 14 23  1  0
  9 24  1  0
 11 25  2  0
 11 26  1  0
 12 27  2  0
 12 28  1  0
 13 29  2  0
  2 30  1  0
 16 30  1  0
  5 31  1  0
  6 31  1  0
  3 32  1  0
 14 32  1  1
  4 33  1  0
 15 33  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
31824

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefminox sodium (JP15)"

> <Canonical_Smiles>
CO[C@]1(N=C([O-])CSCC(N)C(=O)O)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
39378

> <Molecular_Formula>
C16H20N7O7S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
518.058087

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  1 23  1  0
  2 23  1  0
  7 23  1  0
  8 23  1  0
  9 24  1  0
 11 24  1  0
 12 24  1  0
 13 24  1  0
 10 25  1  0
 14 25  1  0
 15 25  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
 22 31  1  0
M  CHG  3  23   1  24   1  25   1
M  END
> <Source_Id>
31827

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Polidronium chloride (JAN/INN)"

> <Canonical_Smiles>
C[N+](C)(C\C=C\C[N+](CCO)(CCO)CCO)C\C=C\C[N+](CCO)(CCO)CCO

> <MMDid>
39379

> <Molecular_Formula>
C22H48N3O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
450.355959

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  1 13  1  0
  2 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 16  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 18 20  2  0
 14 21  1  0
 18 21  1  0
 15 23  1  0
 20 24  1  0
 22 24  2  0
 21 25  2  0
 22 25  1  0
  3 26  1  0
 22 26  1  0
 16 27  1  1
 17 28  1  1
 19 29  2  0
 19 30  1  0
  4 33  1  0
 26 33  1  0
 31 33  2  0
 32 33  2  0
 38 40  1  0
 39 41  2  0
 42 43  2  0
 34 46  1  0
 35 46  1  0
 38 47  2  0
 39 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 43 51  1  0
 45 52  1  0
 46 53  1  0
 51 53  2  0
 47 54  1  0
 51 54  1  0
 48 56  1  0
 53 57  1  0
 55 57  2  0
 54 58  2  0
 55 58  1  0
 36 59  1  0
 55 59  1  0
 49 60  1  1
 50 61  1  1
 52 62  2  0
 52 63  1  0
 37 66  1  0
 59 66  1  0
 64 66  2  0
 65 66  2  0
M  CHG  2  30  -1  63  -1
M  END
> <Source_Id>
31830

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rosuvastatin calcium (JAN/USAN)"

> <Canonical_Smiles>
CC(C)c1nc(nc(c1\C=C\[C@H](O)C[C@H](O)CC(=O)[O-])c2ccc(F)cc2)N(C)S(=O)(=O)C.CC(C)c3nc(nc(c3\C=C\[C@H](O)C[C@H](O)CC(=O)[O-])c4ccc(F)cc4)N(C)S(=O)(=O)C

> <MMDid>
39380

> <Molecular_Formula>
C44H54F2N6O12S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
6

> <O_Count>
12

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
960.3198244

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
  6 15  2  0
  7 16  2  0
 15 16  1  0
 12 17  1  0
 15 18  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
 12 21  1  0
 18 21  2  0
 16 22  1  0
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  2  0
 13 29  1  0
 19 29  1  0
 14 30  1  0
 22 30  1  0
 27 30  2  0
 28 30  2  0
M  CHG  1  24  -1
M  END
> <Source_Id>
31832

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sivelestat sodium hydrate (JAN)"

> <Canonical_Smiles>
CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=NCC(=O)[O-])O

> <MMDid>
39381

> <Molecular_Formula>
C20H21N2O7S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
433.1064

$$$$

  SciTegic01210911002D

 61 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22  1  1  1
 18 22  1  0
 23  2  1  1
 18 23  1  0
 24  3  1  1
 25  4  1  1
  5 26  1  0
 27  6  1  1
 20 28  1  0
 24 28  1  0
 12 29  1  0
 27 29  1  0
 30 19  1  1
 19 31  1  0
 32 14  1  1
 21 33  1  0
 13 34  1  0
 26 35  1  0
 22 36  1  0
 30 36  1  0
 24 37  1  0
 25 37  1  0
 25 38  1  0
 35 39  1  0
 38 39  1  0
 31 40  1  0
 41  7  1  1
 16 41  1  0
 32 41  1  0
 42  8  1  1
 15 42  1  0
 40 42  1  0
 43  9  1  1
 23 43  1  0
 44 17  1  1
 20 44  1  0
 21 45  1  0
 26 45  1  0
 28 46  1  1
 33 47  2  0
 33 48  1  0
 35 49  1  1
 43 50  1  0
 45 51  1  1
 10 52  1  0
 29 52  1  1
 11 53  1  0
 39 53  1  1
 27 54  1  0
 34 54  1  0
 31 55  1  1
 34 55  1  1
 30 56  1  0
 40 56  1  1
 32 57  1  0
 42 57  1  0
 36 58  1  1
 43 58  1  0
 37 59  1  1
 44 59  1  0
 38 60  1  0
 45 60  1  0
 41 61  1  0
 44 61  1  0
M  CHG  1  48  -1
M  END
> <Source_Id>
31837

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Semduramicin sodium (JAN/USAN)"

> <Canonical_Smiles>
CO[C@@H]1CC[C@@H](O[C@@H]2C[C@H](O[C@@H]2[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@H](C)C6O[C@](O)(CC(=O)[O-])C(C)[C@@H](O)[C@@H]6OC)O4)[C@@H]7O[C@](C)(O)[C@@H](C)C[C@H]7C)O[C@
H]1C

> <MMDid>
39382

> <Molecular_Formula>
C45H75O16

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
871.504966

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  6 10  1  0
 11  5  1  1
  3 12  1  0
  6 13  1  0
 12 14  1  1
 10 15  1  1
 11 16  1  0
 14 18  2  0
  7 19  1  0
  8 19  2  0
  8 20  1  0
  9 20  1  0
 11 21  1  0
 15 21  2  0
 10 22  1  0
 17 22  2  0
  1 23  1  0
 13 23  1  0
 17 23  1  0
  4 24  1  0
 12 24  1  0
 16 24  1  0
 13 25  2  0
 14 26  1  0
 15 27  1  0
 16 28  2  0
 17 29  1  0
M  END
> <Source_Id>
31838

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Taltirelin hydrate (JAN)"

> <Canonical_Smiles>
CN1C(=O)C[C@@H](N=C1O)C(=N[C@H](Cc2cnc[nH]2)C(=O)N3CCC[C@@H]3C(=N)O)O

> <MMDid>
39383

> <Molecular_Formula>
C17H23N7O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.176068

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  3  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
  3 23  1  0
  4 23  1  0
 18 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  1  0
  5 25  1  0
  6 25  1  0
 19 25  1  0
 22 26  2  0
 24 27  1  0
 22 28  1  0
 23 28  1  0
M  END
> <Source_Id>
31839

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Temiverine hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
39384

> <Molecular_Formula>
C24H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.261694

$$$$

  SciTegic01210911002D

 44 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
 11 16  1  0
 14 16  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 36 37  1  0
 33 38  1  0
 36 38  1  0
 34 39  1  0
 37 39  1  0
 35 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  2  0
 40 44  1  0
M  CHG  2  22  -1  44  -1
M  END
> <Source_Id>
31840

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium diiodostearate (JAN)"

> <Canonical_Smiles>
CCCCCCC(I)CCC(I)CCCCCCCC(=O)[O-].CCCCCCC(I)CCC(I)CCCCCCCC(=O)[O-]

> <MMDid>
39385

> <Molecular_Formula>
C36H66I4O4

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1070.112884

$$$$

  SciTegic01210911002D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  2  20  -1  40  -1
M  END
> <Source_Id>
31841

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium linoleate (JAN)"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-]

> <MMDid>
39386

> <Molecular_Formula>
C36H62O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
558.463712

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  3  7  2  0
  4  8  2  0
  9 11  1  0
 10 11  1  0
 12  9  1  1
 13 10  1  1
  5 14  2  0
  6 15  2  0
 12 16  1  0
 13 17  1  0
 16 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 13 20  1  0
 18 21  2  0
 19 22  1  0
 11 23  1  0
 18 23  1  0
 16 24  1  0
 17 24  1  0
  7 25  1  0
 14 25  1  0
  8 26  1  0
 15 26  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
31842

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiotropium bromide hydrate (JAN)"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)C(O)(c4cccs4)c5cccs5

> <MMDid>
39387

> <Molecular_Formula>
C19H22NO4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
392.099575

$$$$

  SciTegic01210911002D

 46 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  2  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 18 20  1  0
 19 21  1  0
 26  1  1  1
 22 26  1  0
  8 27  1  0
 23 27  2  0
 10 28  1  0
 23 28  1  0
 29  9  1  1
 11 30  2  0
 29 30  1  0
 31 22  1  1
 29 31  1  0
 25 32  1  0
 24 33  2  0
 24 34  1  0
 26 35  1  0
 35 32  1  1
 37  2  1  1
 12 37  1  0
 27 37  1  0
 30 37  1  0
 38  3  1  1
 13 38  1  0
 31 38  1  0
 35 38  1  0
 33 39  1  0
 36 39  2  0
 34 40  2  0
 36 40  1  0
 18 41  1  0
 19 41  1  0
 25 41  1  0
 14 42  1  0
 15 42  1  0
 33 42  1  0
 20 43  1  0
 21 43  1  0
 34 43  1  0
 16 44  1  0
 17 44  1  0
 36 44  1  0
 28 45  2  0
 32 46  2  0
M  END
> <Source_Id>
31843

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tirilazad mesilate (JAN)"

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8

> <MMDid>
39388

> <Molecular_Formula>
C38H52N6O2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.415174

$$$$

  SciTegic01210911002D

 51 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 17 19  1  0
 18 20  2  0
 22 24  1  0
 23 25  1  0
 21 26  1  0
  1 28  1  0
  2 29  1  0
 17 30  2  0
 18 30  1  0
 21 30  1  0
 11 31  2  0
 12 31  1  0
 13 32  2  0
 14 32  1  0
 15 33  1  0
 27 33  2  0
 19 34  2  0
 20 34  1  0
 16 35  2  0
 27 35  1  0
 28 36  2  0
 29 37  2  0
 33 38  1  0
 36 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  1  0
 36 40  1  0
 37 41  1  0
 28 42  1  0
 29 42  1  0
 22 43  1  0
 23 43  1  0
 34 43  1  0
 24 44  1  0
 25 44  1  0
 39 44  1  0
 35 45  1  0
 40 46  2  0
 41 47  2  0
 45 48  2  0
 45 49  2  0
  3 50  1  0
 40 50  1  0
 26 51  1  0
 41 51  1  0
M  END
> <Source_Id>
31846

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vatanidipine hydrochloride (JAN)"

> <Canonical_Smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCCc3ccc(cc3)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C

> <MMDid>
39389

> <Molecular_Formula>
C41H42N4O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
686.310436

$$$$

  SciTegic01210911002D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  5 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  1  0
  3 16  2  0
 13 17  2  0
 14 17  1  0
 13 18  1  0
 15 18  2  0
  4 19  2  0
 16 19  1  0
 12 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 20 23  2  0
 21 24  2  0
  6 25  1  0
  7 25  1  0
  8 25  1  0
  9 26  1  0
 10 26  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
 24 28  1  0
M  END
> <Source_Id>
31850

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ziprasidone hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
OC1=Nc2cc(Cl)c(CCN3CCN(CC3)c4nsc5ccccc45)cc2C1

> <MMDid>
39390

> <Molecular_Formula>
C21H21ClN4OS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.11245971

$$$$

  SciTegic01210911002D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
 21 23  1  0
 22 24  1  0
 25 26  2  0
 25 27  1  0
 26 29  1  0
 28 29  2  0
 27 30  2  0
 28 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 23 35  2  0
 29 35  1  0
 24 36  2  0
 30 36  1  0
 23 37  1  0
 24 38  1  0
 31 39  2  0
 31 40  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 47  1  0
 41 48  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  1
 45 51  1  1
 46 52  1  1
 47 53  1  1
M  CHG  1  17  -1
M  END
> <Source_Id>
31851

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meglumine sodium amidotrizoate injection (JP15)"

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O.CC(=Nc2c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c2I)O

> <MMDid>
39391

> <Molecular_Formula>
C29H34I6N5O13

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1421.641574

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 14  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
 16  4  1  1
 17  6  1  1
 16 17  1  0
 18  7  1  1
 16 18  1  0
  8 19  1  0
 20  1  1  1
  9 20  1  0
 14 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 18 21  1  0
 11 22  1  0
 12 22  1  0
 21 22  1  0
 15 23  2  0
 19 24  2  0
 19 25  1  0
 22 26  1  1
M  CHG  1  25  -1
M  END
> <Source_Id>
31854

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium canrenoate (JP15)"

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1C=C[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CC[C@@]4(O)CCC(=O)[O-]

> <MMDid>
39392

> <Molecular_Formula>
C22H29O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
357.206036

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 14 11  1  1
 12 14  1  0
 15  9  1  1
 16 10  1  1
 15 17  1  0
 16 18  1  0
 17 18  1  0
 14 19  1  0
  2 20  1  0
  3 20  1  0
 15 20  1  0
 16 20  1  0
 11 21  1  0
 19 22  2  0
 13 23  1  0
 19 23  1  0
 17 24  1  0
 18 24  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
31857

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxitropium bromide (JAN/INN)"

> <Canonical_Smiles>
CC[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
39393

> <Molecular_Formula>
C19H26NO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
332.186733

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
 15  1  1  1
  6 16  1  0
 17 10  1  1
 11 18  2  0
 16 18  1  0
 19 13  1  1
 15 19  1  0
 17 19  1  0
 14 20  2  0
 17 20  1  0
 12 21  2  0
 18 21  1  0
 22 10  1  1
 11 23  1  0
 12 24  1  0
 23 24  2  0
 16 25  2  0
 22 25  1  0
 20 26  1  0
 21 27  1  0
 25 27  1  0
  2 28  1  0
  3 28  1  0
  8 28  1  0
  7 29  1  0
 13 29  1  0
 22 29  1  0
 26 30  2  0
  4 31  1  0
 23 31  1  0
  5 32  1  0
 24 32  1  0
  9 33  1  0
 26 33  1  0
 14 34  1  0
 15 34  1  0
M  END
> <Source_Id>
31860

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimethylaminoethyl reserpilinate dihydrochloride (JAN)"

> <Canonical_Smiles>
COc1cc2[nH]c3[C@@H]4C[C@@H]5[C@H](CN4CCc3c2cc1OC)[C@@H](C)OC=C5C(=O)OCCN(C)C

> <MMDid>
39394

> <Molecular_Formula>
C26H35N3O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.257672

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  8  1  0
  6  9  2  0
  8  9  1  0
  9 10  1  0
  7 12  2  0
 10 13  2  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
 14 15  1  0
 11 16  1  0
  2 17  1  0
 11 17  1  0
M  END
> <Source_Id>
31861

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Todralazine hydrochloride"

> <Canonical_Smiles>
CCOC(=NNc1nncc2ccccc12)O

> <MMDid>
39395

> <Molecular_Formula>
C11H12N4O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.096026

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9  1  1  1
  7 10  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
  3 12  1  0
  9 12  1  0
 11 13  1  1
M  END
> <Source_Id>
31862

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"L-Methylephedrine hydrochloride (JAN)"

> <Canonical_Smiles>
C[C@H]([C@@H](O)c1ccccc1)N(C)C

> <MMDid>
39396

> <Molecular_Formula>
C11H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.131014

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  8  1  0
  1 11  1  0
  2 11  1  0
  5 12  1  0
  6 12  1  0
  9 13  1  0
 10 13  1  0
  7 14  1  0
 12 14  2  0
  8 15  2  0
 14 15  1  0
  9 16  1  0
 11 16  1  0
 13 17  1  1
 10 18  1  0
 15 18  1  0
 21 23  2  0
 22 24  2  0
 21 25  1  0
 22 26  1  0
 19 29  1  0
 20 29  1  0
 23 30  1  0
 24 30  1  0
 27 31  1  0
 28 31  1  0
 25 32  1  0
 30 32  2  0
 26 33  2  0
 32 33  1  0
 27 34  1  0
 29 34  1  0
 31 35  1  1
 28 36  1  0
 33 36  1  0
M  END
> <Source_Id>
31868

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indenolol hydrochloride (JP15)"

> <Canonical_Smiles>
CC(C)NC[C@H](O)COc1cccc2C=CCc12.CC(C)NC[C@H](O)COc3cccc4CC=Cc34

> <MMDid>
39397

> <Molecular_Formula>
C30H42N2O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.314458

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  2  0
  3  6  1  0
  1  7  2  0
  5  8  1  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  2  0
  1 17  1  0
  5 18  1  0
 15 18  1  0
  9 19  1  1
 11 19  2  0
  7 20  1  0
  8 21  2  0
 17 22  2  0
 20 22  1  0
 10 23  1  0
 12 23  1  0
 13 23  1  0
 11 24  1  0
 12 25  2  0
 14 26  2  0
 14 27  1  0
 21 28  1  0
  3 29  1  0
 13 29  1  1
  2 30  1  0
 15 30  1  0
  4 31  1  0
  6 31  1  0
  4 32  1  0
  7 32  1  0
M  END
> <Source_Id>
31870

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefmatilen hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
O\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)SCSc3cnn[nH]3)O)\C4=CSC(=N)N4

> <MMDid>
39398

> <Molecular_Formula>
C15H14N8O5S4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.997001

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  2  0
  7 12  1  0
 13 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 15 17  1  0
 12 18  1  0
 16 18  1  0
  5 19  1  0
  6 19  1  0
 13 19  1  0
 17 20  2  0
 14 21  1  0
 17 21  1  0
M  END
> <Source_Id>
31876

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"diethylaminoethyl p-butylaminobenzoate hydrochloride (JAN)"

> <Canonical_Smiles>
CCCCNc1ccc(cc1)C(=O)OCCN(CC)CC

> <MMDid>
39399

> <Molecular_Formula>
C17H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
292.215078

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6 11  1  0
  7 11  2  0
  8 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  2  0
 12 13  1  0
 14  6  1  1
 13 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
  7 17  1  0
  8 18  2  0
 17 19  2  0
 18 19  1  0
  5 20  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  1 23  1  0
 17 23  1  0
  2 24  1  0
 18 24  1  0
  3 25  1  0
 19 25  1  0
M  END
> <Source_Id>
31887

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trimetoquinol hydrochloride"

> <Canonical_Smiles>
COc1cc(C[C@H]2NCCc3cc(O)c(O)cc23)cc(OC)c1OC

> <MMDid>
39400

> <Molecular_Formula>
C19H23NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.157624

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
 29 30  2  0
 25 34  1  0
 32 34  1  0
 26 35  1  0
 29 36  1  0
 31 36  2  0
 30 37  1  0
 31 38  1  0
 37 38  2  0
 33 39  1  0
 35 39  2  0
 34 40  2  0
 35 40  1  0
 32 42  2  0
 39 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 41 44  1  0
 27 46  1  0
 36 46  1  0
 28 47  1  0
 40 47  1  0
 33 48  1  0
 41 48  1  0
 45 48  2  0
M  CHG  2  20  -1  44  -1
M  END
> <Source_Id>
31893

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Esomeprazole magnesium hydrate (JAN)"

> <Canonical_Smiles>
COc1ccc2nc([n-]c2c1)S(=O)Cc3ncc(C)c(OC)c3C.COc4ccc5nc([n-]c5c4)S(=O)Cc6ncc(C)c(OC)c6C

> <MMDid>
39401

> <Molecular_Formula>
C34H36N6O6S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
688.212678

$$$$

  SciTegic01210911002D

 52 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  1  0
  9 10  1  0
  3 16  1  0
  4 17  1  0
 18  5  1  1
  6 19  1  0
  7 20  1  0
 16 20  2  0
  8 21  1  0
 17 21  2  0
 22  9  1  1
 18 22  1  0
 11 23  1  0
 12 24  2  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 12 26  1  0
 18 26  1  0
 14 27  1  0
 19 27  2  0
 13 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 30 15  1  1
 11 31  1  0
 10 32  1  0
 15 33  1  0
 19 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 34 36  2  0
 30 37  1  0
 34 38  1  0
 24 39  1  0
 28 39  1  0
 25 40  2  0
 29 40  1  0
 30 41  1  0
 31 41  2  0
 26 42  2  0
 35 42  1  0
 27 43  1  0
 36 43  1  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 33 47  2  0
 33 48  1  0
 37 49  2  0
 37 50  1  0
 38 51  2  0
 38 52  1  0
M  CHG  4  44  -1  46  -1  48  -1  50  -1
M  END
> <Source_Id>
31894

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talaporfin sodium (JAN/USAN)"

> <Canonical_Smiles>
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)[O-])[C@H]4C)c(CC(=N[C@H](CC(=O)[O-])C(=O)[O-])[O-])c5[nH]c(cc1n2)c(C)c5C(=O)O)C(=C3C=C)C

> <MMDid>
39402

> <Molecular_Formula>
C38H37N5O9

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
707.256934

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 18 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  2 24  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 22 25  2  0
 23 26  1  0
 19 27  1  0
 22 27  1  0
M  CHG  1  24   1
M  END
> <Source_Id>
31896

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pipethanate ethobromide (JAN)"

> <Canonical_Smiles>
CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c3ccccc3)CCCCC1

> <MMDid>
39403

> <Molecular_Formula>
C23H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
368.223118

$$$$

  SciTegic01210911002D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7 20  1  0
 19 21  1  0
  3 24  1  0
 25 20  1  1
 22 25  1  0
 23 25  1  0
 22 26  1  0
 21 27  1  0
 24 28  1  0
 29 30  1  0
 28 31  1  0
 29 31  1  0
 30 32  1  0
 26 33  1  1
 32 34  1  0
 24 35  1  0
 28 36  1  1
 33 36  2  0
  4 37  1  0
 23 37  1  0
 26 37  1  0
 27 38  2  0
 29 39  1  1
 30 40  1  1
 33 41  1  0
 27 42  1  0
 32 42  1  1
 31 43  1  1
 34 43  1  0
  5 44  1  0
 34 44  1  1
M  END
> <Source_Id>
31899

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clindamycin palmitate hydrochloride (JAN/USP)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]1SC)[C@@H](N=C(O)[C@H]2C[C@H](CCC)CN2C)C(C)Cl

> <MMDid>
39404

> <Molecular_Formula>
C34H63ClN2O6S

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.40953671

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
  6 13  1  0
 10 13  2  0
 10 14  1  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  2  0
 17  7  1  1
 19  3  1  1
  8 19  1  0
 15 19  1  0
 17 19  1  0
 20  4  1  1
  9 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
 18 22  1  0
 16 26  1  0
 23 26  1  0
 24 26  2  0
 25 26  2  0
M  CHG  1  22  -1
M  END
> <Source_Id>
31900

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ecabet sodium hydrate (JAN)"

> <Canonical_Smiles>
CC(C)c1cc2CC[C@@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)O)C(=O)[O-]

> <MMDid>
39405

> <Molecular_Formula>
C20H27O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
379.157372

$$$$

  SciTegic01210911002D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3 14  2  0
  4 14  1  0
 12 14  1  0
  5 15  2  0
  6 15  1  0
 11 16  1  0
 13 16  1  0
  9 17  1  0
  9 18  2  0
 10 19  2  0
 18 19  1  0
 10 20  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 19 24  1  0
 11 25  1  0
 21 25  2  0
  7 26  1  0
 12 26  1  0
 13 26  1  0
 21 27  1  0
  2 28  1  0
 20 28  1  0
  8 29  1  0
 16 29  1  0
 30 32  1  0
 31 33  1  0
 30 35  1  0
 31 35  1  0
 34 35  1  0
 32 36  2  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  2  0
 34 41  1  0
 35 42  1  0
M  END
> <Source_Id>
31902

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mosapride citrate hydrate (JAN)"

> <Canonical_Smiles>
CCOc1cc(N)c(Cl)cc1C(=NCC2CN(Cc3ccc(F)cc3)CCO2)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
39406

> <Molecular_Formula>
C27H33ClFN3O10

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
10

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.18385291

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  8 12  1  0
  7 13  2  0
 10 13  1  0
  7 14  1  0
 11 14  2  0
 10 15  1  0
  1 18  1  0
 11 18  1  0
  9 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
M  CHG  1  15  -1
M  END
> <Source_Id>
31908

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfamonomethoxine sodium (JAN)"

> <Canonical_Smiles>
COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1

> <MMDid>
39407

> <Molecular_Formula>
C11H11N4O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
279.054638

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  6  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  7 11  2  0
  5 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
M  CHG  1  12  -1
M  END
> <Source_Id>
31909

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isoniazid sodium methanesulfonate hydrate (JAN)"

> <Canonical_Smiles>
[O-]S(=O)(=O)CNNC(=O)c1ccncc1

> <MMDid>
39408

> <Molecular_Formula>
C7H8N3O4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
230.023004

$$$$

  SciTegic01210911002D

 56 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 13 23  2  0
 14 24  2  0
  9 27  2  0
 10 27  1  0
 11 28  2  0
 12 28  1  0
 13 29  1  0
 25 29  2  0
 14 30  1  0
 26 30  2  0
 29 30  1  0
 15 31  2  0
 16 31  1  0
 17 32  2  0
 18 32  1  0
 19 33  2  0
 20 33  1  0
 21 34  2  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 35 37  2  0
 26 38  1  0
 36 38  2  0
 27 39  1  0
 28 40  1  0
 39 41  2  0
 40 42  2  0
 39 43  1  0
 40 44  1  0
 31 45  1  0
 41 45  1  0
 32 46  1  0
 42 46  1  0
 35 47  1  0
 43 47  2  0
 45 47  1  0
 36 48  1  0
 44 48  2  0
 46 48  1  0
 33 49  1  0
 34 50  1  0
 49 51  2  0
 49 52  2  0
 50 53  2  0
 50 54  2  0
  1 55  1  0
 37 55  1  0
  2 56  1  0
 38 56  1  0
M  CHG  2  47   1  48   1
M  END
> <Source_Id>
31910

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitroblue tetrazolium chloride (JAN)"

> <Canonical_Smiles>
COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)N(=O)=O)c4ccccc4)c5ccc(c(OC)c5)[n+]6nc(nn6c7ccc(cc7)N(=O)=O)c8ccccc8

> <MMDid>
39409

> <Molecular_Formula>
C40H30N10O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
746.236078

$$$$

  SciTegic01210911002D

 40 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  7  8  1  0
  3 10  1  0
  7 10  1  0
  5 11  1  0
  9 11  1  0
  4 12  2  0
 13  9  1  1
  6 14  1  0
 10 15  2  0
 12 15  1  0
 13 15  1  0
 11 16  2  0
 12 16  1  0
 14 17  2  0
 16 17  1  0
  1 18  1  0
  8 18  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 22 23  2  0
 22 24  1  0
 25 26  2  0
 27 28  1  0
 23 30  1  0
 27 30  1  0
 25 31  1  0
 29 31  1  0
 24 32  2  0
 33 29  1  1
 26 34  1  0
 30 35  2  0
 32 35  1  0
 33 35  1  0
 31 36  2  0
 32 36  1  0
 34 37  2  0
 36 37  1  0
 21 38  1  0
 28 38  1  0
 33 38  1  0
 34 39  1  0
 37 40  1  0
M  END
> <Source_Id>
31911

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Apomorphine hydrochloride (USP)"

> <Canonical_Smiles>
CN1CCc2cccc3c2[C@@H]1Cc4ccc(O)c(O)c34.CN5CCc6cccc7c6[C@@H]5Cc8ccc(O)c(O)c78

> <MMDid>
39410

> <Molecular_Formula>
C34H34N2O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.251858

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
 14 16  2  0
 17 12  1  1
 13 18  1  0
 17 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  2  0
 15 24  1  1
 19 24  2  0
  8 25  2  0
  9 25  1  0
 10 25  1  0
 16 26  1  0
 20 26  1  0
 21 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  2  0
 22 30  2  0
 22 31  1  0
 11 35  1  0
 21 35  1  1
 17 36  1  0
 32 36  2  0
 33 36  1  0
 34 36  2  0
M  CHG  3  25   1  27  -1  33  -1
M  END
> <Source_Id>
31912

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefsulodin sodium (JP15/USAN)"

> <Canonical_Smiles>
OC(=O)C1=C(C[n+]2ccc(cc2)C(=N)[O-])CS[C@H]3[C@@H](N=C(O)[C@H](c4ccccc4)S(=O)(=O)[O-])C(=O)N13

> <MMDid>
39411

> <Molecular_Formula>
C22H19N4O8S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
531.063884

$$$$

  SciTegic01210911002D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  6  9  1  0
  7  9  2  0
  3 10  1  0
 11  6  1  1
  2 12  1  0
  4 13  1  0
 12 14  1  1
 10 15  1  1
 11 16  1  0
 14 17  2  0
  7 18  1  0
  8 18  2  0
  8 19  1  0
  9 19  1  0
 10 20  1  0
 13 20  2  0
 11 21  1  0
 15 21  2  0
  5 22  1  0
 12 22  1  0
 16 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 27 31  1  1
 28 32  1  1
 29 33  2  0
 29 34  1  0
 30 35  2  0
 30 36  1  0
M  END
> <Source_Id>
31913

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Protirelin tartrate (JP15)"

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)O)C(=O)O.OC(=N)[C@H]1CCCN1C(=O)[C@@H](Cc2cnc[nH]2)N=C(O)[C@H]3CCC(=N3)O

> <MMDid>
39412

> <Molecular_Formula>
C20H28N6O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
512.186694

$$$$

  SciTegic01210911002D

 39 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 28 34  1  1
 29 35  1  1
 30 36  1  1
 31 37  1  1
 32 38  2  0
 32 39  1  0
M  CHG  3  13  -1  26  -1  39  -1
M  END
> <Source_Id>
31916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ferric gluconate (JAN)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
39413

> <Molecular_Formula>
C18H33O21

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
585.149793

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  3 10  2  0
  2 11  1  0
  4 11  2  0
 10 11  1  0
  3 12  1  0
  4 13  1  0
 12 13  2  0
  5 14  1  0
  6 15  1  0
 16  7  1  1
 14 19  1  0
 15 19  1  0
 16 20  1  0
 20 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  1  0
 18 25  1  0
 21 26  1  0
 22 28  1  0
  8 29  2  0
 22 29  1  0
  8 30  1  0
 23 30  2  0
  9 31  2  0
 17 31  1  0
 12 32  1  0
 18 32  2  0
 24 33  2  0
 27 33  1  0
 25 34  2  0
 27 34  1  0
  5 35  1  0
 13 35  1  0
 24 35  1  0
  9 36  1  0
 23 36  1  0
 26 36  1  1
 14 37  1  1
 15 38  1  1
 19 39  1  1
 20 40  1  1
 21 41  1  1
 25 42  1  0
 27 43  2  0
  6 48  1  0
  7 49  1  0
 16 50  1  0
 26 50  1  0
 44 52  1  0
 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  CHG  2  42  -1  44  -1
M  END
> <Source_Id>
31917

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flavin adenine dinucleotide sodium (JP15)"

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)n5cnc6c(N)ncnc56)c2cc1C)[O-]

> <MMDid>
39414

> <Molecular_Formula>
C27H31N9O15P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
783.140392

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  CHG  1   5  -1
M  END
> <Source_Id>
31918

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihydroxyaluminum aminoacetate (JAN/USP)"

> <Canonical_Smiles>
NCC(=O)[O-]

> <MMDid>
39415

> <Molecular_Formula>
C2H4NO2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
74.023655

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  6 11  1  0
  8 11  1  0
  4 12  2  0
  9 13  2  0
 12 13  1  0
  7 14  1  0
  8 15  1  0
 14 15  2  0
  5 16  2  0
 12 16  1  0
 11 17  1  1
 13 17  1  0
 10 18  2  0
 14 18  1  0
 10 19  1  0
 15 19  1  0
  1 20  1  0
  9 20  1  0
 16 20  1  0
 17 21  2  0
M  END
> <Source_Id>
31922

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ramosetron hydrochloride (JAN)"

> <Canonical_Smiles>
Cn1cc(C(=O)[C@H]2CCc3nc[nH]c3C2)c4ccccc14

> <MMDid>
39416

> <Molecular_Formula>
C17H17N3O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.137162

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
31923

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Choline theophylline (JAN)"

> <Canonical_Smiles>
CN1C(=O)N(C)c2[n-]cnc2C1=O

> <MMDid>
39417

> <Molecular_Formula>
C7H7N4O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
179.056352

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  1  0
  3 13  2  0
  4 14  2  0
 13 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  2  0
 10 18  2  0
 16 18  1  0
 13 19  1  0
 15 19  1  0
 16 19  2  0
 14 20  1  0
 11 21  1  0
 12 22  2  0
 20 23  2  0
 20 24  1  0
 17 25  1  0
 18 25  1  0
M  CHG  2  21  -1  24  -1
M  END
> <Source_Id>
31927

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fluorescein sodium (JP15/USP)"

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc([O-])ccc24

> <MMDid>
39418

> <Molecular_Formula>
C20H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
330.051727

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  3  5  2  0
  1  6  1  0
  3  6  1  0
  1  7  1  0
  4  7  2  0
  2  8  2  0
  4  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
M  CHG  3   9  -1  10  -1  11  -1
M  END
> <Source_Id>
31934

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aldioxa (JP15/USAN/INN)"

> <Canonical_Smiles>
[O-]C(=N)NC1N=C([O-])N=C1[O-]

> <MMDid>
39419

> <Molecular_Formula>
C4H3N4O3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
155.018869

$$$$

  SciTegic01210911002D

 55 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  2  0
  5 17  2  0
 11 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  2  0
 12 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 27 29  2  0
 28 29  1  0
 27 30  1  0
 28 31  2  0
 30 32  2  0
 31 32  1  0
 28 33  1  0
 29 34  1  0
 30 35  1  0
 31 36  1  0
 24 37  1  0
 25 37  2  0
 26 38  2  0
 32 38  1  0
 25 39  1  0
 26 40  1  0
 33 41  2  0
 33 42  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 49  1  0
 43 50  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  1
 47 53  1  1
 48 54  1  1
 49 55  1  1
M  CHG  1  18  -1
M  END
> <Source_Id>
31937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meglumine sodium iodamide injection (JP15)"

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=NCc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O.CC(=Nc2c(I)c(CN=C(C)[O-])c(I)c(C(=O)O)c2I)O

> <MMDid>
39420

> <Molecular_Formula>
C31H38I6N5O13

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1449.672874

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
 10 20  1  1
  9 21  1  1
 11 21  1  1
 10 22  1  0
 11 22  1  0
M  END
> <Source_Id>
31939

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lactitol hydrate (JAN)"

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO

> <MMDid>
39421

> <Molecular_Formula>
C11H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.116215

$$$$

  SciTegic01210911002D

 60 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  8  9  2  0
 10 11  1  0
  4 12  1  0
  5 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 19 20  2  0
 11 21  1  0
 27  1  1  1
 28  2  1  1
 12 29  2  0
 13 29  1  0
 23 29  1  0
 19 30  1  0
 22 30  2  0
 24 30  1  0
 14 31  2  0
 20 31  1  0
 15 32  2  0
 22 32  1  0
 31 32  1  0
 25 33  1  0
 26 33  2  0
 16 34  2  0
 33 34  1  0
 17 35  2  0
 34 35  1  0
 36 18  1  1
 37 23  1  1
 38 24  1  1
 39 25  1  1
 36 40  1  0
 27 41  1  0
 28 42  1  0
 38 43  1  0
 37 44  1  0
 39 45  1  0
 21 46  1  0
 27 47  1  0
 40 48  2  0
 26 49  1  0
 35 49  1  0
 28 50  1  0
 43 50  2  0
 36 51  1  0
 44 51  2  0
 38 52  1  0
 41 52  2  0
 39 53  1  0
 42 53  2  0
 37 54  1  0
 45 54  2  0
 40 55  1  0
 41 56  1  0
 42 57  1  0
 43 58  1  0
 44 59  1  0
 45 60  1  0
M  END
> <Source_Id>
31940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pralmorelin hydrochloride (JAN)"

> <Canonical_Smiles>
C[C@H](N)C(=N[C@@H](Cc1ccc2ccccc2c1)C(=N[C@H](C)C(=N[C@H](Cc3c[nH]c4ccccc34)C(=N[C@H](Cc5ccccc5)C(=N[C@H](CCCCN)C(=N)O)O)O)O)O)O

> <MMDid>
39422

> <Molecular_Formula>
C45H55N9O6

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.427531

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  1  9  1  0
  2 10  1  0
  8 10  2  0
  6 11  2  0
  7 11  1  0
  6 12  1  0
  9 12  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
  7 15  3  0
  4 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  2  0
  5 18  1  0
  8 18  1  0
 13 18  1  0
 14 19  1  0
M  END
> <Source_Id>
31942

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Olprinone hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
Cc1nc(O)c(cc1c2ccc3nccn3c2)C#N

> <MMDid>
39423

> <Molecular_Formula>
C14H10N4O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.085461

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 15  1  0
  9 16  1  0
 14 17  1  0
 10 18  2  0
 11 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  1  0
 18 20  1  0
 19 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  1  0
 20 22  1  0
M  END
> <Source_Id>
31959

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pridinol mesilate (JAN)"

> <Canonical_Smiles>
OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3

> <MMDid>
39424

> <Molecular_Formula>
C20H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.193614

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
 27 28  1  0
 29 27  1  1
 30 31  1  1
 25 32  1  0
 26 32  1  0
 30 32  1  0
 28 33  1  0
 29 33  1  0
 30 33  1  0
 28 34  2  0
 31 35  2  0
 31 36  1  0
 29 39  1  0
 32 39  1  0
 37 39  2  0
 38 39  2  0
M  CHG  2  20  -1  23  -1
M  END
> <Source_Id>
31960

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ampicillin sodium - sulbactam sodium mixt"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-].CC4(C)[C@H](N5[C@H](CC5=O)S4(=O)=O)C(=O)O

> <MMDid>
39425

> <Molecular_Formula>
C24H28N4O9S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
580.128675

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  6 12  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 18 19  2  0
 16 22  1  0
 17 22  1  0
 18 23  1  0
 20 23  2  0
 19 24  1  0
 20 25  1  0
 24 25  2  0
 21 26  1  0
 23 26  1  0
 21 27  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
31961

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isoprenaline sulfate (JAN)"

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c2ccc(O)c(O)c2.OS(=O)(=O)O

> <MMDid>
39426

> <Molecular_Formula>
C22H36N2O10S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.209069

$$$$

  SciTegic01210911002D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
  8 12  1  0
 10 12  2  0
  9 13  1  0
 10 13  1  0
 13 14  2  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
31963

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tacrine hydrochloride (USP)"

> <Canonical_Smiles>
N=C1C2=C(CCCC2)Nc3ccccc13

> <MMDid>
39427

> <Molecular_Formula>
C13H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.115698

$$$$

  SciTegic01210911002D

 47 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  5 12  2  0
  6 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  9 15  1  0
 10 15  1  0
 11 16  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
 13 18  1  0
 14 18  1  0
 11 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 26 33  2  0
 27 33  1  0
 34 28  1  1
 30 34  1  0
 35 29  1  1
 31 35  1  0
 30 36  1  0
 31 36  1  0
 32 37  1  0
 33 37  1  0
 37 38  1  0
 22 39  1  0
 34 39  1  0
 35 39  1  0
 32 40  1  0
 38 41  2  0
 36 42  1  1
 38 42  1  0
 43 47  1  0
 44 47  1  0
 45 47  2  0
 46 47  2  0
M  END
> <Source_Id>
31964

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atropine sulfate (JP15/USP)"

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.OS(=O)(=O)O

> <MMDid>
39428

> <Molecular_Formula>
C34H48N2O10S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
676.302969

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 12  2  0
  7 12  1  0
 13  8  1  1
 10 13  1  0
 14  9  1  1
 11 14  1  0
 10 15  1  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
M  CHG  1  18   1
M  END
> <Source_Id>
31965

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Homatropine methylbromide (USP)"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3

> <MMDid>
39429

> <Molecular_Formula>
C17H24NO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
290.176168

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  1  0
  4 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
 11 13  2  0
  7 14  2  0
 10 15  2  0
 13 15  1  0
 14 15  1  0
 14 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  CHG  1  16  -1
M  END
> <Source_Id>
31970

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium gualenate (INN)"

> <Canonical_Smiles>
CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)[O-]

> <MMDid>
39430

> <Molecular_Formula>
C15H17O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
277.089292

$$$$

  SciTegic01210911002D

 67 73  0  0  0  0            999 V2000
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  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 46 47  2  0
 46 48  1  0
 47 49  1  0
 45 50  1  0
 48 51  2  0
 49 52  2  0
 51 52  1  0
 51 53  1  0
 50 54  2  0
 53 55  2  0
 53 56  1  0
 50 57  1  0
 52 57  1  0
 58 62  1  0
 59 62  1  0
 60 62  1  0
 61 62  2  0
 63 67  1  0
 64 67  1  0
 65 67  1  0
 66 67  2  0
M  END
> <Source_Id>
31974

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Codein - aspirin mixt"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.CC(=O)Oc%11ccccc%11C(=O)O.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
39431

> <Molecular_Formula>
C45H56N2O18P2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
974.300342

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 16 17  1  0
 11 18  1  0
 14 18  1  0
 15 18  1  0
 14 19  2  0
 15 20  1  0
 11 24  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  1  0
M  CHG  2  20  -1  21  -1
M  END
> <Source_Id>
31989

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosphenytoin sodium (USP)"

> <Canonical_Smiles>
OP(=O)([O-])OCN1C(=NC(C1=O)(c2ccccc2)c3ccccc3)[O-]

> <MMDid>
39432

> <Molecular_Formula>
C16H13N2O6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
360.050027

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  3  9  1  0
  4 10  1  0
  7 11  2  0
  8 12  2  0
  1 14  1  0
  7 14  1  0
  2 15  1  0
  8 15  1  0
  5 16  1  0
 13 16  1  0
  6 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  2  0
 17 19  1  0
 16 20  1  1
  9 21  1  0
 10 21  1  0
 13 21  1  0
 20 22  2  0
 20 23  1  0
 11 24  1  0
 18 24  1  0
 12 25  1  0
 19 25  1  0
M  END
> <Source_Id>
31990

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiagabine hydrochloride (USP)"

> <Canonical_Smiles>
Cc1ccsc1C(=CCCN2CCC[C@@H](C2)C(=O)O)c3sccc3C

> <MMDid>
39433

> <Molecular_Formula>
C20H25NO2S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.132671

$$$$

  SciTegic01210911002D

 54 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 45 49  1  0
 46 49  1  0
 47 49  1  0
 48 49  2  0
 50 54  1  0
 51 54  1  0
 52 54  1  0
 53 54  2  0
M  END
> <Source_Id>
31994

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Codeine phosphate (JP15/USP)"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
39434

> <Molecular_Formula>
C36H48N2O14P2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.258082

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 13 16  2  0
 14 16  1  0
 14 17  2  0
 15 17  1  0
 13 18  1  0
 14 19  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
31996

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenytoin sodium for injection (JP15)"

> <Canonical_Smiles>
OC1=NC(C(=N1)[O-])(c2ccccc2)c3ccccc3

> <MMDid>
39435

> <Molecular_Formula>
C15H11N2O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
251.081504

$$$$

  SciTegic01210911002D

 97101  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 21 23  1  0
 22 24  1  0
  1 37  1  0
  2 38  1  0
 13 39  2  0
 14 39  1  0
 25 39  1  0
 15 40  2  0
 16 40  1  0
 26 40  1  0
 27 41  1  0
 28 41  2  0
 17 42  2  0
 41 42  1  0
 18 43  2  0
 42 43  1  0
 19 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 34 48  1  0
 37 48  1  0
 35 49  1  0
 36 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 38 56  1  0
 44 57  1  0
 45 58  1  0
 46 59  1  0
 47 60  1  0
 49 61  1  0
 50 62  1  0
 56 63  1  0
 20 64  1  0
 28 65  1  0
 43 65  1  0
 45 66  1  0
 51 66  2  0
 44 67  1  0
 60 67  2  0
 46 68  1  0
 61 68  2  0
 47 69  1  0
 59 69  2  0
 48 70  1  0
 62 70  2  0
 49 71  1  0
 58 71  2  0
 50 72  1  0
 63 72  2  0
 56 73  1  0
 57 73  2  0
 21 74  1  0
 22 74  1  0
 30 74  1  0
 23 75  1  0
 29 75  1  0
 31 75  1  0
 24 76  1  0
 32 76  1  0
 33 76  1  0
 34 77  1  0
 37 78  1  0
 38 79  1  0
 51 80  1  0
 52 81  2  0
 52 82  1  0
 53 83  2  0
 53 84  1  0
 54 85  2  0
 54 86  1  0
 55 87  2  0
 55 88  1  0
 57 89  1  0
 58 90  1  0
 59 91  1  0
 60 92  1  0
 61 93  1  0
 62 94  1  0
 63 95  1  0
 35 96  1  0
 36 97  1  0
 96 97  1  0
M  CHG  3  80  -1  82  -1  84  -1
M  END
> <Source_Id>
32000

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indium In 111 pentetreotide (USP)"

> <Canonical_Smiles>
CC(O)C(CO)N=C(O)C1CSSCC(N=C(O)C(Cc2ccccc2)N=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])C(=NC(Cc3ccccc3)C(=NC(Cc4c[nH]c5ccccc45)C(=NC(CCCCN)C(=NC(C(C)O)C(=N1)O)O)O)O)O

> <MMDid>
39436

> <Molecular_Formula>
C63H84N13O19S2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1390.543142

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
  3 12  1  0
  9 12  1  0
 11 13  1  0
M  END
> <Source_Id>
32001

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"dl-Methylephedrine hydrochloride (JP15)"

> <Canonical_Smiles>
CC(C(O)c1ccccc1)N(C)C

> <MMDid>
39437

> <Molecular_Formula>
C11H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.131014

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
 10 15  1  0
 11 15  2  0
  9 16  1  0
 15 16  1  0
  8 17  1  0
 16 17  2  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 11 21  1  0
 17 21  1  0
 19 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  2  0
  2 25  1  0
 14 25  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
32002

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indometacin sodium (JAN)"

> <Canonical_Smiles>
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c3ccc(Cl)cc3

> <MMDid>
39438

> <Molecular_Formula>
C19H15ClNO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
356.06841271

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  8 11  1  0
  9 11  1  0
  4 12  2  0
  5 12  1  0
 13  6  1  1
  7 14  1  0
 15 16  2  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 16 21  1  0
 20 22  2  0
  8 23  2  0
 17 23  1  0
 11 24  2  0
 15 24  1  0
 13 25  1  0
 18 25  1  0
 16 26  1  0
 20 26  1  0
 17 27  2  0
 20 27  1  0
  1 28  1  0
  9 28  1  0
 12 28  1  0
 14 29  2  0
 14 30  1  0
 18 31  2  0
 19 32  2  0
 19 33  1  0
M  CHG  1  30  -1
M  END
> <Source_Id>
32005

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methotrexate sodium"

> <Canonical_Smiles>
CN(CC1=NC2=C(N)NC(=N)N=C2N=C1)c3ccc(cc3)C(=O)N[C@H](CCC(=O)[O-])C(=O)O

> <MMDid>
39439

> <Molecular_Formula>
C20H21N8O5

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
453.162943

$$$$

  SciTegic01210911002D

100106  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 18 20  1  0
 19 21  2  0
 22 23  1  0
 10 24  1  0
 11 25  1  0
  2 38  1  0
  3 38  1  0
 26 38  1  0
 18 39  2  0
 19 39  1  0
 27 39  1  0
 12 40  2  0
 13 40  1  0
 33 40  1  0
 28 41  1  0
 31 41  2  0
 29 42  1  0
 32 42  2  0
 30 43  1  0
 34 43  2  0
 20 44  2  0
 21 44  1  0
 14 45  2  0
 41 45  1  0
 15 46  2  0
 45 46  1  0
 22 47  1  0
 16 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 35 54  1  0
 17 55  1  0
 23 56  1  0
 47 57  1  0
 49 58  1  0
 50 59  1  0
 51 60  1  0
 52 61  1  0
 53 62  1  0
 54 63  1  0
 55 64  1  0
 48 65  1  0
 66 67  2  0
 66 68  1  0
 32 69  1  0
 36 69  2  0
  4 70  1  0
 64 70  2  0
 24 71  1  0
 66 71  1  0
 31 72  1  0
 46 72  1  0
 36 73  1  0
 42 73  1  0
 37 74  2  0
 43 74  1  0
 47 75  1  0
 56 75  2  0
 48 76  1  0
 58 76  2  0
 49 77  1  0
 62 77  2  0
 50 78  1  0
 63 78  2  0
 51 79  1  0
 61 79  2  0
 52 80  1  0
 57 80  2  0
 53 81  1  0
 59 81  2  0
 54 82  1  0
 60 82  2  0
 33 83  1  0
 34 83  1  0
 37 83  1  0
 25 84  1  0
 55 84  1  0
 65 84  1  0
 35 85  1  0
 44 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 59 90  1  0
 60 91  1  0
 61 92  1  0
 62 93  1  0
 63 94  1  0
 64 95  1  0
 65 96  2  0
 97 98  1  0
 98 99  2  0
 98100  1  0
M  END
> <Source_Id>
32006

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Histrelin acetate"

> <Canonical_Smiles>
CCN=C(O)C1CCCN1C(=O)C(CCCNC(=N)N)N=C(O)C(CC(C)C)N=C(O)C(Cc2cn(Cc3ccccc3)cn2)N=C(O)C(Cc4ccc(O)cc4)N=C(O)C(CO)N=C(O)C(Cc5c[nH]c6ccccc56)N=C(O)C(Cc7cnc[nH]7)N=C(O)C8CCC(=N8)O.CC(=O)O

> <MMDid>
39440

> <Molecular_Formula>
C68H90N18O14

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
18

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1382.688392

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
32007

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ampicillin sodium (JP15/USP)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39441

> <Molecular_Formula>
C16H18N3O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
348.101254

$$$$

  SciTegic01210911002D

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
32008

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Citric acid monohydrate - potassium bicarbonate mixt"

> <Canonical_Smiles>
OC(=O)O.OC(=O)CC(O)(CC(=O)[O-])C(=O)O

> <MMDid>
39442

> <Molecular_Formula>
C7H9O10

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
253.019026

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  3  6  1  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  5 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  2 15  1  0
  5 15  1  0
  8 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
32012

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Penciclovir sodium (USAN)"

> <Canonical_Smiles>
OCC(C[O-])CCn1cnc2C(=NC(=N)Nc12)O

> <MMDid>
39443

> <Molecular_Formula>
C10H14N5O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
252.109116

$$$$

  SciTegic01210911002D

 44 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
 27 28  1  0
 29 30  1  0
 27 31  1  0
 29 31  1  0
 28 32  1  0
 30 32  1  0
 33 34  1  0
 35 36  1  0
 33 37  1  0
 35 37  1  0
 34 38  1  0
 36 38  1  0
 39 40  1  0
 41 42  1  0
 39 43  1  0
 41 43  1  0
 40 44  1  0
 42 44  1  0
M  END
> <Source_Id>
32015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperazine citrate (USP)"

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O.C1CNCCN1.C2CNCCN2.C3CNCCN3

> <MMDid>
39444

> <Molecular_Formula>
C24H46N6O14

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.307204

$$$$

  SciTegic01210911002D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  2  0
 15 25  1  0
 16 27  1  0
 17 27  1  0
 23 27  1  0
 26 27  1  0
 18 28  1  0
 22 28  1  0
 24 28  1  0
 25 28  1  0
 22 29  3  0
 19 30  1  0
 20 30  1  0
 21 30  1  0
 26 31  2  0
 26 32  1  0
 34 35  2  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 39 40  1  0
 37 44  2  0
 38 44  1  0
 45 39  1  1
 41 45  1  0
 46 40  1  1
 42 46  1  0
 41 47  1  0
 42 47  1  0
 43 48  1  0
 44 48  1  0
 48 49  1  0
 33 50  1  0
 45 50  1  0
 46 50  1  0
 43 51  1  0
 49 52  2  0
 47 53  1  1
 49 53  1  0
 55 56  2  0
 55 57  1  0
 56 58  1  0
 57 59  2  0
 60 61  1  0
 58 65  2  0
 59 65  1  0
 66 60  1  1
 62 66  1  0
 67 61  1  1
 63 67  1  0
 62 68  1  0
 63 68  1  0
 64 69  1  0
 65 69  1  0
 69 70  1  0
 54 71  1  0
 66 71  1  0
 67 71  1  0
 64 72  1  0
 70 73  2  0
 68 74  1  1
 70 74  1  0
 75 79  1  0
 76 79  1  0
 77 79  2  0
 78 79  2  0
M  END
> <Source_Id>
32016

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Difenoxin-atropine"

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.OC(=O)C7(CCN(CCC(C#N)(c8ccccc8)c9ccccc9)CC7)c%10ccccc%10.OS(=O)(=O)O

> <MMDid>
39445

> <Molecular_Formula>
C62H76N4O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1100.518047

$$$$

  SciTegic01210911002D

 64 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
 36 37  2  0
 36 38  1  0
 39 33  1  1
 37 40  1  0
 39 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 44  1  1
 46 47  1  1
 43 48  1  0
 44 48  1  0
 42 49  1  0
 46 49  1  0
 45 50  2  0
 47 50  1  0
 44 51  2  0
 45 52  1  0
 45 53  1  0
 46 54  1  0
 51 54  1  0
 52 54  1  0
 53 55  2  0
 34 56  1  0
 35 56  1  0
 47 56  1  1
 41 57  1  0
 48 58  2  0
 49 59  1  1
 50 60  1  0
 51 61  1  0
 52 62  2  0
 53 63  1  0
 54 64  1  1
M  END
> <Source_Id>
32017

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Doxycycline hydrochloride hydrate (JP15)"

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O.C[C@H]5[C@@H]6[C@@H](O)[C@@H]7[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]7(O)C(=C6C(=O)c8c(O)cccc58)O)O

> <MMDid>
39446

> <Molecular_Formula>
C44H48N4O16

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
888.306536

$$$$

  SciTegic01210911002D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
  8 14  2  0
  9 14  1  0
 11 15  1  0
 14 15  1  0
 10 16  2  0
 15 16  1  0
 12 17  2  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 19 20  2  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 26 27  1  0
 22 29  2  0
 23 29  1  0
 24 30  2  0
 28 30  1  0
 25 31  2  0
 29 31  1  0
 30 31  1  0
 28 32  1  0
 26 33  1  0
 32 33  2  0
 27 34  1  0
 32 34  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 37 40  1  0
 38 41  2  0
 38 42  1  0
M  END
> <Source_Id>
32020

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naphazoline hydrochloride - pheniramine maleate mixt"

> <Canonical_Smiles>
CN(C)CCC(c1ccccc1)c2ccccn2.OC(=O)\C=C/C(=O)O.C(C3=NCCN3)c4cccc5ccccc45

> <MMDid>
39447

> <Molecular_Formula>
C34H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.289306

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  6  1  0
  2  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  6 10  1  0
  6 11  1  0
  3 12  1  0
 10 13  2  0
 12 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 19 20  2  0
 19 23  1  0
 21 23  1  0
 22 23  2  0
 21 24  1  0
 20 25  1  0
 22 26  1  0
 25 26  2  0
 24 27  1  0
 24 28  1  1
 25 29  1  0
 26 30  1  0
 27 31  2  0
 27 32  1  0
M  END
> <Source_Id>
32022

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levodopa - benserazide hydrochloride mixt"

> <Canonical_Smiles>
N[C@H](Cc1ccc(O)c(O)c1)C(=O)O.NC(CO)C(=NNCc2ccc(O)c(O)c2O)O

> <MMDid>
39448

> <Molecular_Formula>
C19H26N4O9

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.169981

$$$$

  SciTegic01210911002D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
 38 39  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  1
 31 46  1  0
 32 46  1  0
 41 46  1  0
 39 47  1  1
 40 48  1  1
 42 48  2  0
 41 49  1  0
 43 49  1  0
 44 49  1  0
 42 50  1  0
 43 51  2  0
 45 52  2  0
 45 53  1  0
 44 54  1  1
 46 54  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
32023

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ampicillin - dicloxacillin sodium mixt"

> <Canonical_Smiles>
Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(Cl)cccc4Cl.CC5(C)S[C@H]6[C@@H](N=C(O)[C@@H](N)c7ccccc7)C(=O)N6[C@@H]5C(=O)O

> <MMDid>
39449

> <Molecular_Formula>
C35H35Cl2N6O9S2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
817.12785242

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
32024

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dicloxacillin sodium hydrate (JP15)"

> <Canonical_Smiles>
Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4c(Cl)cccc4Cl

> <MMDid>
39450

> <Molecular_Formula>
C19H16Cl2N3O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
468.01822442

$$$$

  SciTegic01210911002D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 20 22  1  0
 21 23  2  0
 19 24  2  0
 19 25  1  0
 18 27  1  0
 26 28  1  0
 20 30  2  0
 21 30  1  0
 29 30  1  0
 22 31  2  0
 23 31  1  0
 24 33  1  0
 32 33  2  0
 25 34  2  0
 32 34  1  0
 26 35  1  0
 29 35  1  0
 32 35  1  0
  2 36  1  0
  3 36  1  0
 27 36  1  0
 28 36  1  0
  4 37  1  0
 31 37  1  0
M  CHG  1  36   1
M  END
> <Source_Id>
32025

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thonzonium bromide (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2

> <MMDid>
39451

> <Molecular_Formula>
C32H55N4O

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
511.438135

$$$$

  SciTegic01210911002D

 65 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 46 48  1  0
 47 49  2  0
 45 50  1  0
 46 51  2  0
 47 51  1  0
 48 52  2  0
 49 52  1  0
 50 53  2  0
 51 53  1  0
 50 54  1  0
 52 55  1  0
 56 60  1  0
 57 60  1  0
 58 60  1  0
 59 60  2  0
 61 65  1  0
 62 65  1  0
 63 65  1  0
 64 65  2  0
M  END
> <Source_Id>
32027

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acetaminophen - codeine phosphate mixt"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.CC(=Nc%11ccc(O)cc%11)O.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
39452

> <Molecular_Formula>
C44H57N3O16P2

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.321411

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  6 11  1  0
  8 11  1  0
  6 12  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  1
M  END
> <Source_Id>
32031

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"l-Isoprenaline hydrochloride (JP15)"

> <Canonical_Smiles>
CC(C)NC[C@@H](O)c1ccc(O)c(O)c1

> <MMDid>
39453

> <Molecular_Formula>
C11H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.120844

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
 25 27  1  0
 26 28  2  0
 24 29  1  0
 25 30  2  0
 26 30  1  0
 27 31  2  0
 28 31  1  0
 29 32  2  0
 30 32  1  0
 29 33  1  0
 31 34  1  0
M  END
> <Source_Id>
32034

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acetaminophen - oxycodone hydrochloride mixt"

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.CC(=Nc6ccc(O)cc6)O

> <MMDid>
39454

> <Molecular_Formula>
C26H30N2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.210388

$$$$

  SciTegic01210911002D

 94106  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
 14 15  1  0
 11 16  1  0
 17  7  1  1
 14 17  1  0
 16 17  1  0
  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
 11 20  2  0
 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
 16 23  1  1
 26 27  2  0
 28 29  1  0
 30 31  1  0
 26 33  1  0
 32 33  1  0
 28 34  1  0
 27 35  1  0
 36 32  1  1
 33 37  2  0
 35 38  2  0
 37 38  1  0
 34 39  1  0
 40 30  1  1
 37 40  1  0
 39 40  1  0
 29 41  1  0
 36 41  1  0
 40 41  1  0
 24 42  1  0
 31 42  1  0
 36 42  1  0
 34 43  2  0
 41 44  1  1
 25 45  1  0
 35 45  1  0
 38 46  1  0
 39 46  1  1
 49 50  2  0
 51 52  1  0
 53 54  1  0
 49 56  1  0
 55 56  1  0
 51 57  1  0
 50 58  1  0
 59 55  1  1
 56 60  2  0
 58 61  2  0
 60 61  1  0
 57 62  1  0
 63 53  1  1
 60 63  1  0
 62 63  1  0
 52 64  1  0
 59 64  1  0
 63 64  1  0
 47 65  1  0
 54 65  1  0
 59 65  1  0
 57 66  2  0
 64 67  1  1
 48 68  1  0
 58 68  1  0
 61 69  1  0
 62 69  1  1
 71 72  2  0
 71 73  1  0
 72 74  1  0
 70 75  1  0
 73 76  2  0
 74 77  2  0
 76 77  1  0
 76 78  1  0
 75 79  2  0
 78 80  2  0
 78 81  1  0
 75 82  1  0
 77 82  1  0
 83 84  1  0
 85 86  2  0
 83 87  2  0
 85 87  1  0
 84 88  2  0
 86 88  1  0
 87 89  1  0
 88 90  1  0
 89 91  1  0
 89 92  2  0
 90 93  1  0
 90 94  2  0
M  END
> <Source_Id>
32035

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aspirin - oxycodone hydrochloride - oxycodone terephthalate mixt"

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.COc6ccc7C[C@@H]8N(C)CC[C@@]9%10[C@H](Oc6c79)C(=O)CC[C@@]8%10O.COc%11ccc%12C[C@@H]%13N(C)CC[C@@]%14%15[C@H](Oc%11c%12%14)C(=O)CC[C@@]%13%15O.CC
(=O)Oc%16ccccc%16C(=O)O.OC(=O)c%17ccc(cc%17)C(=O)O

> <MMDid>
39455

> <Molecular_Formula>
C71H77N3O20

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
71

> <N_Count>
3

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1291.510047

$$$$

  SciTegic01210911002D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 18  2  1  1
 17 18  1  0
 12 19  2  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 22 16  1  1
 18 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 25  1  0
 27 28  2  0
 27 29  1  0
 28 30  1  0
 26 31  1  0
 29 32  2  0
 30 33  2  0
 32 33  1  0
 32 34  1  0
 31 35  2  0
 34 36  2  0
 34 37  1  0
 31 38  1  0
 33 38  1  0
 43 44  2  0
 43 45  1  0
 42 47  2  0
 44 47  1  0
 39 48  1  0
 42 48  1  0
 43 48  1  0
 40 49  1  0
 44 49  1  0
 46 49  1  0
 41 50  1  0
 45 50  1  0
 46 50  1  0
 45 51  2  0
 46 52  2  0
M  END
> <Source_Id>
32036

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aspirin - caffeine - propoxyphene hydrochloride mixit"

> <Canonical_Smiles>
CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)CN(C)C)c2ccccc2.CN3C(=O)N(C)c4ncn(C)c4C3=O.CC(=O)Oc5ccccc5C(=O)O

> <MMDid>
39456

> <Molecular_Formula>
C39H47N5O8

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.342465

$$$$

  SciTegic01210911002D

 64 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 60 64  1  0
M  END
> <Source_Id>
32038

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzylpenicillin benzathine hydrate (JP15)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O.CC4(C)S[C@H]5[C@@H](N=C(O)Cc6ccccc6)C(=O)N5[C@@H]4C(=O)O.C(CNCc7ccccc7)NCc8ccccc8

> <MMDid>
39457

> <Molecular_Formula>
C48H56N6O8S2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
908.360106

$$$$

  SciTegic01210911002D

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  2  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 14 15  1  0
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 21 22  2  0
 20 24  1  0
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 22 28  1  0
 24 31  1  0
 25 32  1  0
 29 33  1  0
 30 34  1  0
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 35 38  1  0
 29 39  1  0
 30 39  1  0
 40 36  1  1
 37 40  1  0
 27 41  2  0
 28 42  2  0
 41 42  1  0
 41 43  1  0
 31 47  1  0
 44 47  2  0
  6 48  1  0
 32 48  2  0
 38 48  1  0
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 34 49  1  0
 45 49  1  0
 35 50  1  0
 43 50  1  0
 46 50  1  0
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 44 52  1  0
 45 53  2  0
 46 54  2  0
  3 55  1  0
 40 55  1  0
  4 56  1  0
 42 56  1  0
 36 57  1  0
 45 57  1  0
 37 58  1  0
 46 58  1  0
 39 59  1  0
 44 59  1  0
M  CHG  2  48   1  52  -1
M  END
> <Source_Id>
32039

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Menopafant (JAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCN=C([O-])OC1CCN(CC1)C(=O)OC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c3ccccc3OC)OC

> <MMDid>
39458

> <Molecular_Formula>
C46H72N4O9

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.529931

$$$$

  SciTegic01210911002D

 39 45  0  0  0  0            999 V2000
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  3  4  2  0
  5  6  1  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
  5 11  1  0
  4 12  1  0
 13  9  1  1
 10 14  2  0
 12 15  2  0
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 17  7  1  1
 14 17  1  0
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  6 18  1  0
 13 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 13 19  1  0
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 18 21  1  1
  2 22  1  0
 12 22  1  0
 15 23  1  0
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 26 31  1  0
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 29 32  1  0
 31 32  1  0
 28 33  1  0
 32 34  2  0
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 24 36  1  0
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 30 39  1  0
 35 39  1  0
M  END
> <Source_Id>
32055

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Compound oxycodone (JP15)"

> <Canonical_Smiles>
COc1ccc2C[C@@H]3N(C)CC[C@@]45[C@H](Oc1c24)C(=O)CC[C@@]35O.COc6c7CN(C)CCc7cc8OCOc68

> <MMDid>
39459

> <Molecular_Formula>
C30H36N2O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.252253

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
32060

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium lactate (JAN/USP)"

> <Canonical_Smiles>
CC(O)C(=O)[O-]

> <MMDid>
39460

> <Molecular_Formula>
C3H5O3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
89.023321

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
 10  7  1  1
  5 11  1  0
  6 12  1  0
  8 13  1  0
 10 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 15 18  2  0
  9 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 13 23  1  1
 15 24  1  0
 19 25  2  0
 19 26  2  0
  7 27  1  0
 12 27  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
32062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chloramphenicol sodium succinate (JP15/USP)"

> <Canonical_Smiles>
O[C@H]([C@H](COC(=O)CCC(=O)[O-])N=C(O)C(Cl)Cl)c1ccc(cc1)N(=O)=O

> <MMDid>
39461

> <Molecular_Formula>
C15H15Cl2N2O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
421.01999942

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  2  7  1  0
  3  7  1  0
  3  8  1  1
  4  8  1  0
  5  8  1  0
  6  8  2  0
M  CHG  2   4  -1   5  -1
M  END
> <Source_Id>
32064

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosfomycin calcium (JP15)"

> <Canonical_Smiles>
C[C@H]1O[C@H]1P(=O)([O-])[O-]

> <MMDid>
39462

> <Molecular_Formula>
C3H5O4P

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
135.991449

$$$$

  SciTegic01210911002D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  CHG  2  20  -1  40  -1
M  END
> <Source_Id>
32066

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Magnesium stearate (JP15/NF)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]

> <MMDid>
39463

> <Molecular_Formula>
C36H70O4

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
566.526312

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
  9 15  1  0
 11 16  1  1
  1 17  1  0
  2 17  1  0
 11 17  1  0
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 16 25  1  0
 14 26  1  1
 17 26  1  0
M  CHG  2  20  -1  23  -1
M  END
> <Source_Id>
32067

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbenicillin sodium (JAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)[O-])c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39464

> <Molecular_Formula>
C17H16N2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
376.071811

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  1 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  7 30  1  0
 16 30  1  1
  8 31  1  0
 18 31  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
32068

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefamandole sodium (JAN)"

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])[C@@H](O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
39465

> <Molecular_Formula>
C18H17N6O5S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
461.069637

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 12  1  0
  8 12  1  0
 10 12  2  0
 11 12  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
32069

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Saccharin sodium hydrate (JP15)"

> <Canonical_Smiles>
[O-]C1=NS(=O)(=O)c2ccccc12

> <MMDid>
39466

> <Molecular_Formula>
C7H4NO3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
181.990641

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
 10 13  1  1
 11 14  1  0
 12 15  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
  9 24  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
32071

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cilastatin sodium (JP15/USP)"

> <Canonical_Smiles>
CC1(C)C[C@H]1C(=N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O)[O-]

> <MMDid>
39467

> <Molecular_Formula>
C16H25N2O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
357.14787

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  1 16  1  0
 12 16  1  0
 13 16  2  0
 17  2  1  1
 18  3  1  1
 17 18  1  0
 19 14  1  1
 15 19  1  0
 20 12  1  1
 21 14  1  1
 10 22  1  0
 13 23  1  0
 19 24  1  0
 20 25  1  0
 24 25  1  0
 17 26  1  0
 21 26  1  0
 18 27  1  0
 22 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  1
 25 32  1  1
 11 33  1  0
 23 33  1  0
 15 34  1  0
 20 34  1  0
 21 35  1  0
 26 35  1  1
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 36 51  1  0
 47 51  1  0
 48 51  2  0
 52 37  1  1
 53 38  1  1
 52 53  1  0
 54 49  1  1
 50 54  1  0
 55 47  1  1
 56 49  1  1
 45 57  1  0
 48 58  1  0
 54 59  1  0
 55 60  1  0
 59 60  1  0
 52 61  1  0
 56 61  1  0
 53 62  1  0
 57 63  2  0
 57 64  1  0
 58 65  2  0
 59 66  1  1
 60 67  1  1
 46 68  1  0
 58 68  1  0
 50 69  1  0
 55 69  1  0
 56 70  1  0
 61 70  1  1
M  CHG  2  29  -1  64  -1
M  END
> <Source_Id>
32072

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mupirocin calcium hydrate (JP15)"

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H]2CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)[O-])\C)[C@@H](O)[C@H]2O.C[C@@H](O)[C@@H](C)[C@H]3O[C@@H]3C[C@@H]4CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)[O-])\C)[C@@H](O)[C@H]4O

> <MMDid>
39468

> <Molecular_Formula>
C52H86O18

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
998.580322

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  1 17  1  0
  2 17  1  0
 12 17  1  0
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  3 24  1  0
  8 24  1  0
  4 25  1  0
  9 25  1  0
 15 26  1  1
 17 26  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
32073

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meticillin sodium (JAN)"

> <Canonical_Smiles>
COc1cccc(OC)c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
39469

> <Molecular_Formula>
C17H19N2O6S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
379.095835

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  9  2  0
  4  9  1  0
  7 10  1  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 17 20  1  0
 18 20  1  0
 14 21  2  0
 20 21  1  1
 19 22  2  0
 22 23  1  0
 23 24  2  0
  1 25  1  0
 19 25  1  0
 24 25  1  0
 13 26  1  0
 17 26  1  0
 18 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  2  0
  2 34  1  0
 20 34  1  0
  7 35  1  0
 18 35  1  1
  8 36  1  0
 19 36  1  0
M  CHG  2  27  -1  28  -1
M  END
> <Source_Id>
32075

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Latamoxef sodium (JP15)"

> <Canonical_Smiles>
CO[C@]1(N=C([O-])C(C(=O)O)c2ccc([O-])cc2)[C@@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
39470

> <Molecular_Formula>
C20H18N6O9S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
518.084502

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  1
 15 22  1  0
  1 23  1  0
  2 23  1  0
 17 23  1  0
 16 24  1  1
 18 24  2  0
 17 25  1  0
 19 25  1  0
 20 25  1  0
 18 26  1  0
 19 27  2  0
 21 28  2  0
 21 29  1  0
 22 30  2  0
 14 31  1  0
 22 31  1  0
 20 32  1  1
 23 32  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
32076

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carfecillin sodium (JAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39471

> <Molecular_Formula>
C23H21N2O6S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
453.111485

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 13 14  1  0
 12 15  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 13 21  1  0
 17 22  1  1
 14 23  1  0
  1 24  1  0
  2 24  1  0
 17 24  1  0
 15 25  1  1
 16 26  1  1
 18 26  2  0
 17 27  1  0
 19 27  1  0
 20 27  1  0
 18 28  1  0
 19 29  2  0
 21 30  2  0
 22 31  2  0
 21 32  1  0
 23 32  1  0
 22 33  1  0
 23 33  1  0
 20 34  1  1
 24 34  1  0
M  END
> <Source_Id>
32078

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talampicillin hydrochloride (JP15/USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)OC4OC(=O)c5ccccc45

> <MMDid>
39472

> <Molecular_Formula>
C24H23N3O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.130758

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 10  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  1 18  1  0
  2 18  1  0
 13 18  1  0
  3 19  1  0
  4 19  1  0
 11 20  1  0
 19 20  1  0
 13 21  1  0
 15 21  1  0
 16 21  1  0
 12 22  1  1
 14 22  1  0
 19 22  1  0
 14 23  2  0
 15 24  2  0
 17 25  2  0
 17 26  1  0
 16 27  1  1
 18 27  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
32080

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hetacillin potassium (JAN/USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N3C(=O)[C@@H](NC3(C)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
39473

> <Molecular_Formula>
C19H22N3O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
388.132554

$$$$

  SciTegic01210911002D

 45 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
 12 14  1  0
 13 15  1  0
  6 22  2  0
  7 22  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
 18 23  2  0
 12 24  1  0
 19 24  2  0
 13 25  1  0
 20 25  2  0
  9 26  2  0
 10 26  1  0
 21 27  2  0
 24 27  1  0
 28 16  1  1
 27 28  1  0
 29 17  1  1
 11 30  1  0
 18 31  1  0
 30 31  2  0
 19 32  1  0
 21 33  1  0
 32 33  2  0
 20 34  1  0
 25 35  1  0
 29 35  1  0
 34 36  2  0
 35 37  2  0
 36 37  1  0
  1 38  1  0
 14 38  1  0
 28 38  1  0
  2 39  1  0
  3 39  1  0
 15 39  1  0
 29 39  1  0
 30 40  1  0
 36 41  1  0
  4 42  1  0
 32 42  1  0
  5 43  1  0
 34 43  1  0
 26 44  1  0
 37 44  1  0
 31 45  1  0
 33 45  1  0
M  CHG  2  39   1  41  -1
M  END
> <Source_Id>
32084

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tubocurarine chloride (JP15/USP)"

> <Canonical_Smiles>
COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1[O-])c23)cc7)N(C)CCc6cc5OC)c4

> <MMDid>
39474

> <Molecular_Formula>
C37H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
608.288638

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  8  9  2  0
  6 10  1  0
  7 13  1  0
 12 13  1  0
  8 14  1  0
 11 14  2  0
 11 15  1  0
  9 16  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 17 18  2  0
  4 19  1  0
 10 19  1  0
 13 19  1  0
 17 20  1  0
  3 23  1  0
 16 23  1  0
  5 24  1  0
 14 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
32085

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sultopride hydrochloride (JAN)"

> <Canonical_Smiles>
CCN1CCCC1CN=C(O)c2cc(ccc2OC)S(=O)(=O)CC

> <MMDid>
39475

> <Molecular_Formula>
C17H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.161329

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  2  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 13 19  1  0
  7 20  1  0
  8 20  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  9 25  1  0
 10 26  1  0
 19 27  2  0
 19 34  1  0
 20 34  1  0
 11 35  1  0
 28 35  1  0
 29 35  2  0
 30 35  2  0
 12 36  1  0
 31 36  1  0
 32 36  2  0
 33 36  2  0
M  CHG  2  25  -1  26  -1
M  END
> <Source_Id>
32087

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfobromophthalein sodium (JP15)"

> <Canonical_Smiles>
OS(=O)(=O)c1cc(ccc1[O-])C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc([O-])c(c4)S(=O)(=O)O

> <MMDid>
39476

> <Molecular_Formula>
C20H8Br4O10S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
787.6281444

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
 11 12  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  1 21  1  0
  2 21  1  0
 14 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  1  1
 19 23  2  0
  9 24  1  0
 19 24  1  0
 20 24  1  0
 10 25  1  0
 20 25  1  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 17 35  1  1
 21 35  1  0
  3 36  1  0
 25 36  1  0
 33 36  2  0
 34 36  2  0
M  CHG  1  27  -1
M  END
> <Source_Id>
32096

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mezlocillin sodium (JAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@H](N=C(O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39477

> <Molecular_Formula>
C21H24N5O8S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
538.106083

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  1  1  1
  8  2  1  1
  5  9  1  0
  6  9  1  0
  5 10  1  0
  8 11  1  0
  7 12  1  0
 11 12  1  0
  7 14  1  0
 13 14  2  0
 10 15  1  1
 11 16  1  1
 13 17  1  0
  6 18  1  0
 10 18  1  0
  3 19  1  0
  4 19  1  0
 15 19  1  0
 12 20  1  1
 13 20  1  0
 16 20  1  0
  8 21  1  0
 15 22  2  0
 16 23  2  0
 17 24  2  0
 17 25  1  0
  9 26  1  1
 14 26  1  0
M  END
> <Source_Id>
32097

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meropenem trihydrate (JP15)"

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@H](C3)C(=O)N(C)C

> <MMDid>
39478

> <Molecular_Formula>
C17H25N3O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.151493

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  3  1  1
  6  7  1  1
  1  8  1  0
  2  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  4 10  2  0
  7 11  2  0
  7 12  1  0
  5 15  1  0
  8 15  1  0
 13 15  2  0
 14 15  2  0
M  CHG  1  12  -1
M  END
> <Source_Id>
32098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulbactam sodium (JP15/USP)"

> <Canonical_Smiles>
CC1(C)[C@H](N2[C@H](CC2=O)S1(=O)=O)C(=O)[O-]

> <MMDid>
39479

> <Molecular_Formula>
C8H10NO5S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
232.027421

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  5  1  0
  5  7  2  0
  6  8  1  0
  6 10  1  0
  7 11  1  0
  6 12  2  0
  9 13  1  0
 14 17  1  0
 15 17  1  0
  8 18  2  0
  9 19  2  0
 17 19  1  1
 16 20  2  0
 20 21  1  0
 21 22  2  0
  1 23  1  0
 16 23  1  0
 22 23  1  0
  7 24  1  0
 14 24  1  0
 15 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  2  0
 10 28  1  0
 11 29  2  0
 11 30  1  0
 14 31  2  0
  2 32  1  0
 17 32  1  0
  3 33  1  0
 15 33  1  1
  4 34  1  0
 16 34  1  0
 12 35  1  0
 13 35  1  0
 12 36  1  0
 13 36  1  0
M  CHG  2  25  -1  26  -1
M  END
> <Source_Id>
32101

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefotetan sodium (JAN)"

> <Canonical_Smiles>
CO[C@]1(N=C([O-])C2SC(=C(C(=O)O)C(=N)[O-])S2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
39480

> <Molecular_Formula>
C17H15N7O8S4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
7

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
572.985399

$$$$

  SciTegic01210911002D

 82 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 19  1  0
 12 20  2  0
 13 21  1  0
 14 22  2  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
 18 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  1 35  1  0
  2 35  1  0
 31 35  1  0
  3 36  1  0
  4 36  1  0
 32 36  1  0
  5 37  1  0
  6 37  1  0
  7 38  1  0
  8 38  1  0
 19 39  2  0
 20 39  1  0
 33 39  1  0
 21 40  2  0
 22 40  1  0
 34 40  1  0
 41 23  1  1
 42 24  1  1
 43 31  1  1
 44 32  1  1
 45 33  1  1
 46 34  1  1
 47 25  1  1
 48 26  1  1
 49 37  1  1
 50 38  1  1
 41 51  1  0
 42 52  1  0
 43 53  1  0
 44 54  1  0
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 50 58  1  0
 45 59  1  0
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 28 62  1  0
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 44 66  1  0
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 46 68  1  0
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 56 69  2  0
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 55 70  2  0
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 59 71  1  0
 30 72  1  0
 48 72  1  0
 60 72  1  0
 51 73  1  0
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 54 76  1  0
 55 77  1  0
 56 78  1  0
 57 79  1  0
 58 80  1  0
 59 81  2  0
 60 82  2  0
M  END
> <Source_Id>
32103

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gramicidin S hydrochloride (JAN)"

> <Canonical_Smiles>
CC(C)C[C@H]1N=C(O)[C@@H](CCCN)N=C(O)[C@H](N=C(O)[C@H]2CCCN2C(=O)[C@H](Cc3ccccc3)N=C(O)[C@@H](CC(C)C)N=C(O)[C@@H](CCCN)N=C(O)[C@H](N=C(O)[C@H]4CCCN4C(=O)[C@H](Cc5ccccc5)N=C1O)C(C)C)C(C)C

> <MMDid>
39481

> <Molecular_Formula>
C60H92N12O10

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
12

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1140.705938

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  8  1  0
  6  9  2  0
  7 10  2  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 10 20  1  0
 13 21  1  1
 15 21  2  0
 12 22  2  0
 14 23  1  0
 16 23  1  0
 17 23  1  0
 15 24  1  0
 16 25  2  0
 18 26  2  0
 18 27  1  0
  8 28  1  0
 22 28  1  0
 17 29  1  1
 19 29  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
32104

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cloxacillin sodium hydrate (JP15)"

> <Canonical_Smiles>
Cc1onc(c2ccccc2Cl)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)[O-]

> <MMDid>
39482

> <Molecular_Formula>
C19H17ClN3O5S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
434.05719671

$$$$

  SciTegic01210911002D

 44 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
 12 14  1  0
 13 15  1  0
  6 16  2  0
 10 16  1  0
  7 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
  8 19  2  0
 16 19  1  0
  9 20  2  0
 17 20  1  0
 18 21  2  0
 19 21  1  0
 20 21  1  0
  1 22  1  0
 14 22  1  0
 15 22  1  0
 24 26  2  0
 25 27  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 32 33  2  0
 34 36  1  0
 35 37  1  0
 28 38  2  0
 32 38  1  0
 29 39  2  0
 33 39  1  0
 34 40  1  0
 35 40  1  0
 30 41  2  0
 38 41  1  0
 31 42  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 43  1  0
 23 44  1  0
 36 44  1  0
 37 44  1  0
M  END
> <Source_Id>
32107

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyproheptadine hydrochloride (JP15/USP)"

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1.CN5CCC(=C6c7ccccc7C=Cc8ccccc68)CC5

> <MMDid>
39483

> <Molecular_Formula>
C42H42N2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.334798

$$$$

  SciTegic01210911002D

 78 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 17  1  0
  5 18  1  0
 16 19  1  0
  6 25  2  0
  7 25  1  0
 20 25  1  0
 10 26  2  0
 11 26  1  0
 21 26  1  0
 12 27  2  0
 13 27  1  0
  8 28  1  0
 14 29  1  0
 21 30  1  0
 20 31  1  0
 22 32  1  0
 24 33  1  0
  9 34  1  0
 15 35  1  0
 22 36  1  0
 23 37  1  0
 16 38  1  0
 28 39  1  0
 29 40  1  0
 30 41  1  0
 31 42  1  0
 32 43  1  0
 34 44  1  0
 33 45  1  0
 35 47  2  0
 36 48  2  0
 37 49  2  0
 46 50  2  0
 46 51  1  0
 17 52  1  0
 46 52  1  0
 23 53  1  0
 39 53  2  0
 30 54  1  0
 38 54  2  0
 29 55  1  0
 42 55  2  0
 28 56  1  0
 44 56  2  0
 31 57  1  0
 41 57  2  0
 32 58  1  0
 40 58  2  0
 33 59  1  0
 43 59  2  0
 18 60  1  0
 34 60  1  0
 45 60  1  0
 27 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 44 71  1  0
 45 72  2  0
 19 73  1  0
 24 74  1  0
 73 74  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
M  END
> <Source_Id>
32108

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Desmopressin acetate hydrate (JAN)"

> <Canonical_Smiles>
CC(=O)O.NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C2CSSCCC(=NC(Cc3ccc(O)cc3)C(=NC(Cc4ccccc4)C(=NC(CCC(=N)O)C(=NC(CC(=N)O)C(=N2)O)O)O)O)O)C(=NCC(=N)O)O

> <MMDid>
39484

> <Molecular_Formula>
C48H68N14O14S2

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1128.448088

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 12  1  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
 14  5  1  1
 12 14  1  0
 15  6  1  1
 13 15  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 10 17  1  0
 15 17  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
32112

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sparteine sulfate (JAN/USAN)"

> <Canonical_Smiles>
OS(=O)(=O)O.C1CCN2CC3CC(CN4CCCC[C@@H]34)[C@H]2C1

> <MMDid>
39485

> <Molecular_Formula>
C15H28N2O4S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.176979

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  7  6  1  1
  7 10  1  0
  8 11  1  0
  8 12  1  0
  7 13  1  0
  9 14  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
  8 16  1  1
 10 16  2  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 12 25  1  1
 15 25  1  0
M  CHG  2  18  -1  21  -1
M  END
> <Source_Id>
32114

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ticarcillin sodium (JAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39486

> <Molecular_Formula>
C15H14N2O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
382.028232

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  9  1  1  1
  8  9  1  0
  6 10  2  0
  7 10  1  0
  8 10  1  0
  2 11  1  0
  9 11  1  0
M  END
> <Source_Id>
32115

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methamphetamine hydrochloride (JP15/USP)"

> <Canonical_Smiles>
CN[C@H](C)Cc1ccccc1

> <MMDid>
39487

> <Molecular_Formula>
C10H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.120449

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
  2 23  1  0
  3 23  1  0
 15 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  1  1
 22 25  2  0
  4 26  1  0
 10 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
 22 27  1  0
 15 28  1  0
 17 28  1  0
 20 28  1  0
 16 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 21 33  2  0
 21 34  1  0
 22 35  1  0
 20 36  1  1
 23 36  1  0
M  END
> <Source_Id>
32123

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperacillin hydrate (JAN)"

> <Canonical_Smiles>
CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4ccccc4)O)C(=O)C1=O

> <MMDid>
39488

> <Molecular_Formula>
C23H27N5O7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.163121

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  2  7  1  0
  3  7  1  0
  5  7  1  0
  4 11  1  0
  6 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  CHG  1  14  -1
M  END
> <Source_Id>
32124

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amobarbital sodium (JP15/USP)"

> <Canonical_Smiles>
CCC1(CCC(C)C)C(=NC(=O)N=C1[O-])O

> <MMDid>
39489

> <Molecular_Formula>
C11H17N2O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
225.123369

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 19 23  1  0
 22 23  1  0
 21 27  1  0
 23 27  1  0
 24 27  1  0
 25 27  1  0
 24 28  2  0
 26 28  1  0
 25 29  2  0
 26 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  2  0
M  CHG  2  14  -1  15  -1
M  END
> <Source_Id>
32125

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pentobarbital calcium (JP15)"

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=NC(=O)N=C1O)O.CCCC(C)C2(CC)C(=NC(=O)N=C2[O-])[O-]

> <MMDid>
39490

> <Molecular_Formula>
C22H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
450.246738

$$$$

  SciTegic01210911002D

 48 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 10 14  1  0
 14 11  1  1
  3 15  2  0
  4 15  1  0
  5 16  1  0
  9 16  2  0
  7 17  1  0
 17 13  1  1
 14 17  1  0
  6 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
  8 21  1  0
 10 21  1  0
 11 22  1  0
 16 22  1  0
 12 23  1  0
 18 23  1  0
 12 24  1  0
 19 24  1  0
 25 27  1  0
 26 28  2  0
 29 30  2  0
 31 32  1  0
 25 37  2  0
 26 37  1  0
 34 38  1  0
 38 35  1  1
 27 39  2  0
 28 39  1  0
 29 40  1  0
 33 40  2  0
 31 41  1  0
 41 37  1  1
 38 41  1  0
 30 42  1  0
 33 43  1  0
 42 43  2  0
 39 44  1  0
 32 45  1  0
 34 45  1  0
 35 46  1  0
 40 46  1  0
 36 47  1  0
 42 47  1  0
 36 48  1  0
 43 48  1  0
M  END
> <Source_Id>
32131

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Paroxetine hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
Fc1ccc(cc1)[C@H]2CCNC[C@@H]2COc3ccc4OCOc4c3.Fc5ccc(cc5)[C@H]6CCNC[C@@H]6COc7ccc8OCOc8c7

> <MMDid>
39491

> <Molecular_Formula>
C38H40F2N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
658.2854444

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
M  END
> <Source_Id>
32132

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinine hydrochloride (JP15)"

> <Canonical_Smiles>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1

> <MMDid>
39492

> <Molecular_Formula>
C20H24N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.183778

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 27  2  0
 28 29  2  0
 30 32  2  0
 31 33  1  0
 37 27  1  1
 36 37  1  0
 38 31  1  1
 34 38  1  0
 37 38  1  0
 28 39  1  0
 35 39  2  0
 30 40  1  0
 35 41  1  0
 40 41  2  0
 29 42  1  0
 41 42  1  0
 43 34  1  1
 40 44  1  0
 43 44  1  0
 32 45  1  0
 42 45  2  0
 33 46  1  0
 36 46  1  0
 43 46  1  0
 44 47  1  1
 26 48  1  0
 39 48  1  0
 49 53  1  0
 50 53  1  0
 51 53  2  0
 52 53  2  0
M  END
> <Source_Id>
32133

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinine sulfate (JP15/USP)"

> <Canonical_Smiles>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1.COc5ccc6nccc([C@H](O)[C@H]7C[C@@H]8CCN7C[C@H]8C=C)c6c5.OS(=O)(=O)O

> <MMDid>
39493

> <Molecular_Formula>
C40H50N4O8S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.334937

$$$$

  SciTegic01210911002D

 58 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
 16 18  2  0
 19 17  1  1
 18 19  1  0
 16 20  1  0
 21  8  1  1
  9 22  1  0
 23 24  1  0
 25 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 31 20  1  1
 28 32  1  1
 29 33  1  1
 27 34  1  0
 30 35  1  0
  1 37  1  0
  2 37  1  0
 21 37  1  0
 22 37  1  0
 38  3  1  1
 12 38  1  0
 14 38  1  0
 19 38  1  0
 39  4  1  1
 13 39  1  0
 17 39  1  0
 36 39  1  0
 40  5  1  1
 10 40  1  0
 21 40  1  0
 31 40  1  0
 41  6  1  1
 15 41  1  0
 18 41  1  0
 42  7  1  1
 11 42  1  0
 31 42  1  0
 41 42  1  0
 20 43  2  0
 23 44  1  1
 24 45  1  1
 25 46  1  1
 26 47  1  1
 27 48  1  1
 32 49  2  0
 32 50  1  0
 33 51  2  0
 33 52  1  0
 36 53  2  0
 36 54  1  0
 22 55  1  1
 35 55  1  1
 28 56  1  0
 34 56  1  0
 29 57  1  0
 35 57  1  0
 30 58  1  1
 34 58  1  1
M  CHG  2  50  -1  52  -1
M  END
> <Source_Id>
32134

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dipotassium glycyrrhizinate (JAN)"

> <Canonical_Smiles>
CC1(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@]3(C)[C@H]2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@@H]6O[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)C(=O)[O-])C(=O)[O-]

> <MMDid>
39494

> <Molecular_Formula>
C42H60O16

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
820.387042

$$$$

  SciTegic01210911002D

 21 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
 11  8  1  1
 10 11  1  0
  4 12  1  0
  5 13  1  0
  9 14  2  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 17  6  1  1
 10 17  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
  7 18  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 15 21  1  0
 16 21  1  1
M  END
> <Source_Id>
32139

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Morphine hydrochloride (JP15)"

> <Canonical_Smiles>
CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@H]2C=CC4O)c35

> <MMDid>
39495

> <Molecular_Formula>
C17H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.136494

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  4  5  2  0
  6  8  2  0
  7  9  1  0
 13  3  1  1
 12 13  1  0
 14  7  1  1
 10 14  1  0
 13 14  1  0
  4 15  1  0
 11 15  2  0
  6 16  1  0
 11 17  1  0
 16 17  2  0
  5 18  1  0
 17 18  1  0
 19 10  1  1
 16 20  1  0
 19 20  1  0
  8 21  1  0
 18 21  2  0
  9 22  1  0
 12 22  1  0
 19 22  1  0
 20 23  1  1
  2 24  1  0
 15 24  1  0
 25 27  2  0
 28 29  2  0
 30 32  2  0
 31 33  1  0
 37 27  1  1
 36 37  1  0
 38 31  1  1
 34 38  1  0
 37 38  1  0
 28 39  1  0
 35 39  2  0
 30 40  1  0
 35 41  1  0
 40 41  2  0
 29 42  1  0
 41 42  1  0
 43 34  1  1
 40 44  1  0
 43 44  1  0
 32 45  1  0
 42 45  2  0
 33 46  1  0
 36 46  1  0
 43 46  1  0
 44 47  1  1
 26 48  1  0
 39 48  1  0
 49 53  1  0
 50 53  1  0
 51 53  2  0
 52 53  2  0
M  END
> <Source_Id>
32140

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinidine sulfate (JP15/USP)"

> <Canonical_Smiles>
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@H]4C=C)c2c1.COc5ccc6nccc([C@@H](O)[C@@H]7C[C@H]8CCN7C[C@H]8C=C)c6c5.OS(=O)(=O)O

> <MMDid>
39496

> <Molecular_Formula>
C40H50N4O8S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.334937

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  9 12  1  0
  8 13  1  0
  7 15  2  0
 13 16  2  0
 14 16  1  0
  8 17  1  0
 14 17  1  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  2  0
 18 21  2  0
 18 22  2  0
 11 23  1  0
 12 23  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 24 32  2  0
 25 32  1  0
 26 33  2  0
 27 33  1  0
 28 34  2  0
 30 34  1  0
 29 35  2  0
 32 35  1  0
 31 36  1  0
 30 38  2  0
 36 39  2  0
 37 39  1  0
 31 40  1  0
 37 40  1  0
 38 40  1  0
 33 41  1  0
 36 42  1  0
 37 43  2  0
 41 44  2  0
 41 45  2  0
 34 46  1  0
 35 46  1  0
M  CHG  2  19  -1  42  -1
M  END
> <Source_Id>
32141

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dantrolene sodium (JP15/USAN)"

> <Canonical_Smiles>
[O-]C1=NC(=O)N(C1)\N=C\c2oc(cc2)c3ccc(cc3)N(=O)=O.[O-]C4=NC(=O)N(C4)\N=C\c5oc(cc5)c6ccc(cc6)N(=O)=O

> <MMDid>
39497

> <Molecular_Formula>
C28H18N8O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
626.113494

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
32147

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium L-glutamate hydrate (JAN)"

> <Canonical_Smiles>
N[C@H](CCC(=O)[O-])C(=O)O

> <MMDid>
39498

> <Molecular_Formula>
C5H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
146.044785

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
  7 14  1  0
 13 14  1  0
  8 15  1  0
 11 16  1  0
 12 17  1  1
M  END
> <Source_Id>
32148

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levalbuterol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1

> <MMDid>
39499

> <Molecular_Formula>
C13H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.152144

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  8  1  0
  7 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
  6 17  1  0
  7 17  1  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
32150

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiludronate disodium (USAN)"

> <Canonical_Smiles>
OP(=O)(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-]

> <MMDid>
39500

> <Molecular_Formula>
C7H7ClO6P2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
315.91161471

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  2  0
 10 12  1  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 13 14  2  0
 10 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
32155

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flurbiprofen sodium (USP)"

> <Canonical_Smiles>
CC(C(=O)[O-])c1ccc(c(F)c1)c2ccccc2

> <MMDid>
39501

> <Molecular_Formula>
C15H12FO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
243.0815842

$$$$

  SciTegic01210911002D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 19 20  2  0
 19 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 20 28  1  0
 21 29  2  0
 28 30  2  0
 29 30  1  0
 10 31  1  0
 11 31  1  0
 12 31  1  0
 22 31  1  0
 13 32  1  0
 14 32  1  0
 15 32  1  0
 23 32  1  0
 16 33  1  0
 17 33  1  0
 18 33  1  0
 24 33  1  0
 25 34  1  0
 28 34  1  0
 26 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
M  CHG  3  31   1  32   1  33   1
M  END
> <Source_Id>
32156

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gallamine triethiodide (USP)"

> <Canonical_Smiles>
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC

> <MMDid>
39502

> <Molecular_Formula>
C30H60N3O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
3

> <accurate_mass>
510.465114

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
 13 14  1  0
 15 16  2  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 14 20  1  1
 15 21  1  0
 16 22  1  0
 18 23  2  0
 17 24  1  1
 18 24  1  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
32157

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium ascorbate (USP)"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1OC(=O)C(=C1O)O.OC[C@@H](O)[C@@H]2OC(=O)C(=C2[O-])[O-]

> <MMDid>
39503

> <Molecular_Formula>
C12H14O12

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
350.047432

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  9 14  2  0
  3 17  1  0
 11 17  1  0
  4 18  1  0
 12 18  2  0
 13 19  2  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 21  1  0
 20 22  2  0
 21 22  1  0
  5 23  1  0
  6 23  1  0
 15 23  1  0
 16 23  1  0
 20 24  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  2  23   1  24  -1
M  END
> <Source_Id>
32158

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Denatonium benzoate (NF)"

> <Canonical_Smiles>
CC[N+](CC)(CC(=Nc1c(C)cccc1C)[O-])Cc2ccccc2.OC(=O)c3ccccc3

> <MMDid>
39504

> <Molecular_Formula>
C28H34N2O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.256943

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  9  3  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
 15  2  1  1
 13 15  1  0
  6 16  1  0
 14 16  1  0
 17 13  1  1
 18  7  1  1
 17 18  1  0
 19  8  1  1
 17 19  1  0
 14 20  2  0
 15 20  1  0
 21  3  1  1
 10 21  1  0
 18 21  1  0
 20 21  1  0
 22  4  1  1
 11 22  1  0
 19 22  1  0
  9 23  1  0
 12 23  1  0
 22 23  1  0
 16 24  2  0
 23 25  1  1
M  END
> <Source_Id>
32161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimethisterone (JAN/USAN)"

> <Canonical_Smiles>
CC#C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
39505

> <Molecular_Formula>
C23H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.24023

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  CHG  2  18  -1  19  -1
M  END
> <Source_Id>
32163

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adenosine triphosphate disodium hydrate (JAN)"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O

> <MMDid>
39506

> <Molecular_Formula>
C10H14N5O13P3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
504.979003

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  3
  5  7  2  0
  6  8  2  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
  5 13  1  0
  9 13  2  0
 11 13  1  0
  6 14  1  0
 10 14  2  0
 12 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
32169

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylene blue (USP)"

> <Canonical_Smiles>
CC(C)c1ccc2nc3ccc(cc3[s+]c2c1)C(C)C

> <MMDid>
39507

> <Molecular_Formula>
C18H20NS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
282.132194

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  3  5  1  0
  6  3  1  1
  4  7  1  0
  7  8  1  1
  5  9  1  0
  6  9  1  0
  7  9  1  0
  2 10  1  0
  5 11  2  0
  8 12  2  0
  8 13  1  0
  4 14  1  0
  6 14  1  0
M  CHG  1  13  -1
M  END
> <Source_Id>
32198

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clavulanate potassium (JP15/USP)"

> <Canonical_Smiles>
OC\C=C\1/O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
39508

> <Molecular_Formula>
C8H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
198.0397

$$$$

  SciTegic01210911002D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
 17  7  1  1
 18  8  1  1
 17 18  1  0
  9 19  2  0
 10 20  2  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 18 23  1  0
 21 24  2  0
 11 25  1  0
 13 25  1  0
 14 25  1  0
 15 26  1  0
 16 26  1  0
 21 26  1  0
 12 27  1  0
 22 27  1  0
 23 27  1  0
 22 28  2  0
 23 29  2  0
 20 30  1  0
 24 30  1  0
M  END
> <Source_Id>
32200

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Perospirone hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
O=C1[C@@H]2CCCC[C@@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45

> <MMDid>
39509

> <Molecular_Formula>
C23H30N4O2S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.208947

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  5 17  2  0
 15 17  1  0
 18  8  1  1
 17 18  1  0
 19  4  1  1
 18 19  1  0
 20  6  1  1
 19 20  1  0
  7 21  1  0
 23  1  1  1
  9 23  1  0
 20 23  1  0
 21 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 22 26  1  0
 22 27  2  0
 16 31  1  0
 22 31  1  0
 21 32  1  1
 28 33  1  0
 29 33  1  0
 30 33  2  0
 32 33  1  0
M  CHG  2  28  -1  29  -1
M  END
> <Source_Id>
32216

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Estramustine phosphate sodium (USAN)"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@H]1CC[C@H]2OP(=O)([O-])[O-]

> <MMDid>
39510

> <Molecular_Formula>
C23H30Cl2NO6P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
517.11768342

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  2  0
  6  8  2  0
  2  9  1  0
  3  9  1  0
  6 10  1  0
  5 11  1  0
 10 11  2  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
  9 17  1  0
 12 17  1  0
 14 18  2  0
 15 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  0
M  END
> <Source_Id>
32218

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Procaterol hydrochloride (USAN)"

> <Canonical_Smiles>
CCC(NC(C)C)C(O)c1ccc(O)c2nc(O)ccc12

> <MMDid>
39511

> <Molecular_Formula>
C16H22N2O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.163043

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  7  1  0
  2  8  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 10 12  2  0
  3 13  1  0
 10 13  1  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 15  1  0
 11 16  1  0
M  END
> <Source_Id>
32221

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lidamidine hydrochloride (USAN)"

> <Canonical_Smiles>
CNC(=N)NC(=Nc1c(C)cccc1C)O

> <MMDid>
39512

> <Molecular_Formula>
C11H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.132411

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
32223

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium sorbate (NF)"

> <Canonical_Smiles>
C\C=C\C=C\C(=O)[O-]

> <MMDid>
39513

> <Molecular_Formula>
C6H7O2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
111.044056

$$$$

  SciTegic01210911002D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 12  2  0
  8 12  1  0
 11 13  2  0
  9 14  1  0
 12 15  1  0
 14 16  2  0
 13 18  1  0
 16 18  1  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  1
  1 25  1  0
  2 25  1  0
 19 25  1  0
 10 26  2  0
 16 26  1  0
 11 27  1  0
 14 27  1  0
 15 28  1  1
 20 28  2  0
 17 29  1  1
 21 29  2  0
 19 30  1  0
 22 30  1  0
 23 30  1  0
 18 31  2  0
 20 32  1  0
 21 33  1  0
 22 34  2  0
 24 35  2  0
 24 36  1  0
 23 37  1  1
 25 37  1  0
M  CHG  1  32  -1
M  END
> <Source_Id>
32226

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Apalcillin sodium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@H](N=C([O-])C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39514

> <Molecular_Formula>
C25H22N5O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
520.128532

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
 14 15  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 20 12  1  1
 16 20  1  0
 21 13  1  1
 17 21  1  0
 16 22  1  0
 17 22  1  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 14 25  1  0
  1 26  1  0
 15 26  1  0
 20 26  1  0
 21 26  1  0
 23 27  2  0
 24 28  1  0
 22 29  1  1
 23 29  1  0
M  CHG  1  26   1
M  END
> <Source_Id>
32228

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flutropium bromide (JAN)"

> <Canonical_Smiles>
C[N+]1(CCF)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
39515

> <Molecular_Formula>
C24H29FNO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
398.2136962

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 10  1  0
  2 10  2  0
  7 10  1  0
  8 10  1  0
  3 11  1  0
  4 11  2  0
  7 11  1  0
  9 11  1  0
  5 12  1  0
  6 12  2  0
  8 12  1  0
  9 12  1  0
M  CHG  3   1  -1   3  -1   5  -1
M  END
> <Source_Id>
32231

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium trimetaphosphate (USAN)"

> <Canonical_Smiles>
[O-]P1(=O)OP(=O)([O-])OP(=O)([O-])O1

> <MMDid>
39516

> <Molecular_Formula>
O9P3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
236.873874

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  1 15  1  0
  2 15  1  0
 10 15  1  0
  4 16  2  0
  5 16  1  0
 11 16  1  0
 10 17  1  0
 13 17  2  0
 14 17  1  0
  6 18  1  0
 12 18  2  0
  7 19  2  0
  8 19  1  0
 12 20  1  0
  9 21  1  0
 20 21  2  0
 11 22  1  0
 18 24  1  0
 13 25  1  0
 23 25  2  0
 14 26  2  0
 23 26  1  0
 20 27  1  0
 22 27  1  0
 23 28  1  0
 22 29  2  0
  3 32  1  0
 21 32  1  0
 19 33  1  0
 28 33  1  0
 30 33  2  0
 31 33  2  0
M  CHG  1  27  -1
M  END
> <Source_Id>
32240

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Glicetanile sodium (USAN)"

> <Canonical_Smiles>
COc1ccc(Cl)cc1[N-]C(=O)Cc2ccc(cc2)S(=O)(=O)Nc3ncc(CC(C)C)cn3

> <MMDid>
39517

> <Molecular_Formula>
C23H24ClN4O4S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
487.12013071

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  9  2  0
  8 10  1  0
 14  3  1  1
 13 14  1  0
  8 15  1  0
 11 15  1  0
 14 15  1  0
  5 16  1  0
 12 16  2  0
  7 17  1  0
 12 18  1  0
 17 18  2  0
  6 19  1  0
 18 19  1  0
 20 11  1  1
 17 21  1  0
 20 21  1  0
  9 22  1  0
 19 22  2  0
 10 23  1  0
 13 23  1  0
 20 23  1  0
 21 24  1  1
  4 25  1  0
 16 25  1  0
M  END
> <Source_Id>
32241

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Optochin hydrochloride"

> <Canonical_Smiles>
CCOc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@H]4CC)c2c1

> <MMDid>
39518

> <Molecular_Formula>
C21H28N2O2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.215078

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
M  CHG  1   8  -1
M  END
> <Source_Id>
32249

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium cyclamate (INN)"

> <Canonical_Smiles>
[O-]S(=O)(=O)NC1CCCCC1

> <MMDid>
39519

> <Molecular_Formula>
C6H12NO3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
178.053241

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  2   8  -1  19  -1
M  END
> <Source_Id>
32250

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium cyclamate"

> <Canonical_Smiles>
[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC2CCCCC2

> <MMDid>
39520

> <Molecular_Formula>
C12H24N2O6S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
356.106482

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  8  9  1  0
  7 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
32251

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tosylchloramide sodium (INN)"

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)[N-]Cl

> <MMDid>
39521

> <Molecular_Formula>
C7H7ClNO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
203.98805371

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
  8 14  2  0
 11 14  1  0
  8 15  1  0
 12 15  2  0
 11 16  1  0
  2 19  1  0
 12 19  1  0
 10 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
32256

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfametomidine (JAN)"

> <Canonical_Smiles>
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1

> <MMDid>
39522

> <Molecular_Formula>
C12H14N4O3S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.078662

$$$$

  SciTegic01210911002D

107116  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
  8  1  1  1
  9  2  1  1
 10  3  1  1
 11  4  1  1
 12  5  1  1
 13  6  1  1
 14  7  1  1
 15 22  1  0
 16 23  1  0
 17 24  1  0
 18 25  1  0
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 20 27  1  0
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  8 29  1  0
 15 29  1  0
  9 30  1  0
 17 30  1  0
 10 31  1  0
 16 31  1  0
 11 32  1  0
 19 32  1  0
 12 33  1  0
 18 33  1  0
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 21 34  1  0
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 20 35  1  0
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  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
 15 50  1  1
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100101  2  0
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100103  1  0
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 98107  1  0
M  END
> <Source_Id>
32258

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benexate hydrochloride betadex (JAN)"

> <Canonical_Smiles>
NC(=N)NCC1CCC(CC1)C(=O)Oc2ccccc2C(=O)OCc3ccccc3.OC[C@@H]4O[C@H]5O[C@@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]6CO)O[C@@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]7CO)O[C@@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]8CO)O[C@@H]9[C
@@H](O)[C@H](O)[C@@H](O[C@H]9CO)O[C@@H]%10[C@@H](O)[C@H](O)[C@@H](O[C@H]%10CO)O[C@@H]%11[C@@H](O)[C@H](O)[C@@H](O[C@H]%11CO)O[C@@H]4[C@@H](O)[C@@H]5O

> <MMDid>
39523

> <Molecular_Formula>
C65H97N3O39

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
65

> <N_Count>
3

> <O_Count>
39

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1543.569932

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  1 11  1  0
  8 11  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
32263

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylparaben sodium (NF)"

> <Canonical_Smiles>
COC(=O)c1ccc([O-])cc1

> <MMDid>
39524

> <Molecular_Formula>
C8H7O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
151.038971

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
  7 13  1  0
 10 13  1  0
M  CHG  1  11  -1
M  END
> <Source_Id>
32264

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Propylparaben sodium (NF)"

> <Canonical_Smiles>
CCCOC(=O)c1ccc([O-])cc1

> <MMDid>
39525

> <Molecular_Formula>
C10H11O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
179.070271

$$$$

  SciTegic01210911002D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 23  1  1
 16 23  1  0
 24 26  1  0
 25 27  1  0
 28 30  1  0
 29 31  2  0
 32 33  1  0
 28 34  2  0
 29 34  1  0
 30 35  2  0
 31 35  1  0
 34 36  1  0
 35 37  1  0
 26 38  1  0
 27 38  1  0
 32 38  1  0
 36 39  2  0
 33 40  1  0
 36 40  1  0
M  END
> <Source_Id>
32266

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Penicillin G procaine (USP)"

> <Canonical_Smiles>
CCN(CC)CCOC(=O)c1ccc(N)cc1.CC2(C)S[C@H]3[C@@H](N=C(O)Cc4ccccc4)C(=O)N3[C@@H]2C(=O)O

> <MMDid>
39526

> <Molecular_Formula>
C29H38N4O6S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.251207

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  3  7  1  0
  4 11  1  0
  9 11  1  0
  5 12  1  0
  6 12  1  0
  8 13  2  0
 10 14  2  0
  8 15  1  0
 13 16  1  0
 15 17  2  0
 13 18  1  0
 14 18  1  0
 16 19  2  0
 17 19  1  0
 14 20  1  0
 15 21  1  0
  1 22  1  0
 11 22  1  1
  7 23  1  0
  9 23  1  0
 17 23  1  0
 10 24  1  0
 12 24  1  0
 16 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
  2 28  1  0
 19 28  1  0
M  END
> <Source_Id>
32268

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Balofloxacin hydrate (JAN)"

> <Canonical_Smiles>
CN[C@H]1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O

> <MMDid>
39527

> <Molecular_Formula>
C20H24FN3O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.1750852

$$$$

  SciTegic01210911002D

 89 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  2  0
  6 16  1  0
  2 25  1  0
 23 25  1  0
 26  3  1  1
 10 27  2  0
 11 27  1  0
 12 28  2  0
 13 28  1  0
  8 29  1  0
 17 29  2  0
 14 30  1  0
 18 30  2  0
 19 31  1  0
 24 31  1  0
  9 32  2  0
 17 32  1  0
 21 33  1  0
 27 33  1  0
 20 34  1  0
 35 19  1  1
 15 36  1  0
 22 37  1  0
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 29 39  1  0
 18 40  1  0
 36 40  2  0
 22 41  1  0
 26 42  1  0
 37 43  1  0
 25 46  1  0
 45 46  1  0
 30 47  1  0
 44 48  1  0
 47 48  1  0
 28 49  1  0
 34 50  1  0
 35 51  1  0
 38 52  1  0
 44 53  1  0
 45 54  1  1
 42 55  1  0
 43 56  1  0
 41 57  2  0
 34 58  1  1
 49 58  1  0
 42 59  1  0
 50 59  2  0
 43 60  1  1
 53 60  2  0
 44 61  1  0
 51 61  2  0
 52 62  1  0
 54 62  2  0
 33 63  2  0
 24 64  1  0
 35 64  1  0
 55 64  1  0
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 45 65  1  0
 56 65  1  0
 26 66  1  0
 31 67  1  1
 36 68  1  0
 37 69  1  1
 38 70  1  1
 41 71  1  0
 46 72  1  1
 47 73  1  1
 48 74  1  1
 49 75  2  0
 50 76  1  0
 51 77  1  0
 52 78  1  0
 53 79  1  0
 54 80  1  0
 55 81  2  0
 56 82  2  0
 16 86  1  0
 32 86  1  0
 39 87  1  0
 63 87  1  0
 40 88  1  0
 83 89  1  0
 84 89  2  0
 85 89  2  0
 88 89  1  0
M  CHG  1  68  -1
M  END
> <Source_Id>
32269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Micafungin sodium (JAN/USAN)"

> <Canonical_Smiles>
CCCCCOc1cccc(c1)c2onc(c2)c3ccc(cc3)C(=O)N[C@@H]4C[C@H](O)C(O)N=C(O)[C@H]5[C@H](O)C(C)CN5C(=O)[C@H](N=C(O)C(N=C(O)[C@H]6C[C@H](O)CN6C(=O)C(N=C4O)[C@H](C)O)[C@@H](O)[C@H](O)c7ccc([O-])c(OS(=O)(=O)O)c7)[
C@@H](O)CC(=N)O

> <MMDid>
39528

> <Molecular_Formula>
C56H70N9O23S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1268.429983

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  8  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  1  0
  8 12  2  0
  9 13  1  0
 10 13  1  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
 11 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
  4 19  1  0
 12 19  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
32271

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Droxacin sodium (USAN)"

> <Canonical_Smiles>
CCN1C=C(C(=O)[O-])C(=O)c2cc3OCCc3cc12

> <MMDid>
39529

> <Molecular_Formula>
C14H12NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
258.076085

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  5  9  1  0
  6  9  1  0
  2 10  1  0
  3 10  1  0
  4 11  2  0
  7 12  2  0
  4 13  1  0
  8 14  1  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
 11 16  1  0
 13 17  2  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
 16 21  2  0
 17 21  1  0
 14 22  2  0
  6 23  1  0
  8 23  1  0
 17 23  1  0
  7 24  1  0
 10 24  1  0
 16 24  1  0
 15 25  2  0
 18 26  2  0
 18 27  1  0
  1 28  1  0
 22 28  1  0
M  END
> <Source_Id>
32275

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gemifloxacin mesylate (USAN)"

> <Canonical_Smiles>
CO\N=C\1/CN(CC1CN)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4

> <MMDid>
39530

> <Molecular_Formula>
C18H20FN5O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.1499332

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  2  0
  5 13  1  0
  6 13  1  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  2  0
  4 18  2  0
 17 18  1  0
 15 19  1  0
 17 20  1  0
 19 20  1  0
 18 21  1  0
 19 22  2  0
 21 22  1  0
 16 23  1  0
 20 24  2  0
 21 25  2  0
 22 26  1  0
 29 31  1  0
 30 32  2  0
 27 33  1  0
 28 33  1  0
 29 34  2  0
 30 34  1  0
 31 35  2  0
 32 35  1  0
 34 38  1  0
 36 39  2  0
 37 40  2  0
 33 41  1  0
 36 41  1  0
 35 42  1  0
 37 42  1  0
 36 43  1  0
 37 43  1  0
M  END
> <Source_Id>
32276

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atovaquone - proguanil hydrochloride mixt"

> <Canonical_Smiles>
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.OC2=C(C3CCC(CC3)c4ccc(Cl)cc4)C(=O)c5ccccc5C2=O

> <MMDid>
39531

> <Molecular_Formula>
C33H35Cl2N5O3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.21169542

$$$$

  SciTegic01210911002D

 56 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  8  2  0
  5  9  2  0
  4 10  1  0
  3 11  1  0
  4 12  1  0
 10 12  1  0
  6 13  1  0
  8 15  1  0
 14 15  2  0
 11 16  2  0
 14 16  1  0
  8 17  1  0
  9 17  1  0
  9 18  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
 13 19  1  0
 14 20  1  0
 10 21  1  1
 11 22  1  0
 13 23  1  1
  6 24  1  0
  7 24  1  0
 16 24  1  0
  5 25  1  0
 12 25  1  1
 15 25  1  0
 17 26  2  0
 18 27  2  0
 18 28  1  0
 29 30  1  0
 31 36  2  0
 33 37  2  0
 32 38  1  0
 31 39  1  0
 32 40  1  0
 38 40  1  0
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 36 43  1  0
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 34 52  1  0
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 40 53  1  1
 43 53  1  0
 45 54  2  0
 46 55  2  0
 46 56  1  0
M  END
> <Source_Id>
32278

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sitafloxacin hydrate (JAN)"

> <Canonical_Smiles>
N[C@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@H]5F)c4c3Cl)C(=O)O.N[C@H]6CN(CC67CC7)c8c(F)cc9C(=O)C(=CN([C@@H]%10C[C@H]%10F)c9c8Cl)C(=O)O

> <MMDid>
39532

> <Molecular_Formula>
C38H36Cl2F4N6O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
6

> <O_Count>
6

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.20095222

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  8 12  1  0
 10 13  2  0
 11 14  2  0
  7 15  1  0
 10 15  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 11 17  1  0
M  END
> <Source_Id>
32289

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chloroguanide hydrochloride"

> <Canonical_Smiles>
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1

> <MMDid>
39533

> <Molecular_Formula>
C11H16ClN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.10942271

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
M  CHG  1   8   1
M  END
> <Source_Id>
32292

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meglumine antimonate"

> <Canonical_Smiles>
C[NH2+]C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO

> <MMDid>
39534

> <Molecular_Formula>
C7H18NO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
196.119048

$$$$

  SciTegic01210911002D

 56 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 42 50  1  0
 43 50  1  0
 44 50  1  0
 42 51  2  0
 45 52  2  0
 45 53  1  0
 43 56  1  0
 46 56  1  0
 54 56  2  0
 55 56  2  0
M  CHG  1  29  -1
M  END
> <Source_Id>
32304

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperacillin-tazobactam combination"

> <Canonical_Smiles>
CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4ccccc4)O)C(=O)C1=O.C[C@]5(Cn6ccnn6)[C@H](N7[C@H](CC7=O)S5(=O)=O)C(=O)O

> <MMDid>
39535

> <Molecular_Formula>
C33H38N9O12S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
816.207589

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 12  2  0
 10 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  1  1
  1 21  1  0
  2 21  1  0
  3 21  1  0
 20 21  1  0
  4 22  1  0
  5 22  1  0
 15 22  1  0
 13 23  1  1
 14 24  1  1
 16 24  2  0
 15 25  1  0
 17 25  1  0
 18 25  1  0
 16 26  1  0
 17 27  2  0
 19 28  2  0
 20 29  2  0
 11 30  1  0
 19 30  1  0
 11 31  1  0
 20 31  1  0
 18 32  1  1
 22 32  1  0
M  END
> <Source_Id>
32307

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pivampicillin hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)C(=O)OCOC(=O)[C@H]1N2[C@@H](SC1(C)C)[C@@H](N=C(O)[C@@H](N)c3ccccc3)C2=O

> <MMDid>
39536

> <Molecular_Formula>
C22H29N3O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.177708

$$$$

  SciTegic01210911002D

 47 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 11 25  1  0
 23 25  1  0
 12 26  1  0
 24 26  1  0
  9 27  1  0
 10 28  1  0
 15 29  1  1
 16 30  1  1
 17 31  1  1
 18 32  1  1
 19 33  1  1
 20 34  1  1
 21 35  1  1
 22 36  1  1
 13 45  1  0
 14 45  1  0
 37 45  2  0
 38 45  2  0
 23 46  1  0
 39 46  1  0
 40 46  2  0
 41 46  2  0
 24 47  1  0
 42 47  1  0
 43 47  2  0
 44 47  2  0
M  CHG  2  39  -1  42  -1
M  END
> <Source_Id>
32319

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Glucosulfone (INN)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(Nc1ccc(cc1)S(=O)(=O)c2ccc(NC([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)S(=O)(=O)[O-])cc2)S(=O)(=O)[O-]

> <MMDid>
39537

> <Molecular_Formula>
C24H34N2O18S3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
734.095783

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 11 15  1  0
 10 16  1  0
 12 16  1  0
  9 23  1  0
 17 23  1  0
 18 23  2  0
 10 24  1  0
 19 24  1  0
 20 24  2  0
 13 25  1  0
 14 25  1  0
 21 25  2  0
 22 25  2  0
M  CHG  2  17  -1  19  -1
M  END
> <Source_Id>
32320

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aldesulfone sodium (INN)"

> <Canonical_Smiles>
[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS(=O)[O-])cc2

> <MMDid>
39538

> <Molecular_Formula>
C14H14N2O6S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
402.000303

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  2  0
  3  4  1  0
  2  5  2  0
  6  7  2  0
  6  8  1  0
  3  9  2  0
  6 10  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  2  0
  4 14  1  0
  5 14  1  0
M  END
> <Source_Id>
32325

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Guanofuracin"

> <Canonical_Smiles>
NC(=N)N\N=C\c1oc(cc1)N(=O)=O

> <MMDid>
39539

> <Molecular_Formula>
C6H7N5O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.05489

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 12 18  1  0
 15 20  1  0
 19 21  2  0
  7 22  1  0
 10 22  1  0
  8 23  2  0
 16 23  1  0
 11 24  2  0
 14 24  1  0
 12 25  1  0
 17 25  1  0
 15 26  1  0
 19 26  1  0
 16 27  2  0
 19 27  1  0
 13 28  2  0
 13 29  1  0
 17 30  2  0
 18 31  2  0
 18 32  1  0
M  CHG  2  29  -1  32  -1
M  END
> <Source_Id>
32326

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminopterin sodium (INN)"

> <Canonical_Smiles>
NC1=C2N=C(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C=NC2=NC(=N)N1

> <MMDid>
39540

> <Molecular_Formula>
C19H18N8O5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
438.138919

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  7  8  1  0
  1  9  2  0
  2  9  1  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 11  2  0
  8 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  2  0
 11 19  1  0
 12 19  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
32333

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium nifurstyrenate"

> <Canonical_Smiles>
[O-]C(=O)c1ccc(\C=C\c2oc(cc2)N(=O)=O)cc1

> <MMDid>
39541

> <Molecular_Formula>
C13H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
258.0397

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  8  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  5 10  2  0
  7 11  2  0
  5 12  1  0
 10 14  1  0
 13 14  2  0
 12 15  2  0
 13 15  1  0
 10 16  1  0
 11 16  1  0
 11 17  1  0
 13 18  1  0
 12 19  1  0
  8 20  1  0
  4 21  1  0
  6 21  1  0
 15 21  1  0
  7 22  1  0
  9 22  1  0
 14 22  1  0
 16 23  2  0
 17 24  2  0
 17 25  1  0
M  END
> <Source_Id>
32334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clinafloxacin hydrochloride (USAN)"

> <Canonical_Smiles>
NC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(=O)O

> <MMDid>
39542

> <Molecular_Formula>
C17H17ClFN3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.09424791

$$$$

  SciTegic01210911002D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  2  5  2  0
  6  7  2  0
 11  1  1  1
  2 12  1  0
  8 12  2  0
  8 13  1  0
  9 13  1  0
  3 14  1  0
  4 14  1  0
  5 15  1  0
 11 15  1  0
 13 15  2  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 10 18  2  0
 17 19  2  0
 17 20  1  0
 18 20  1  0
 16 21  2  0
 19 21  1  0
 18 22  1  0
 23 24  1  0
 23 25  1  0
  9 26  1  0
 11 26  1  0
 10 27  1  0
 14 27  1  0
 19 27  1  0
 20 28  2  0
 22 29  2  0
 22 30  1  0
 21 31  1  0
 23 31  1  0
M  END
> <Source_Id>
32335

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Garenoxacin mesilate hydrate (JAN)"

> <Canonical_Smiles>
C[C@@H]1NCc2cc(ccc12)c3ccc4C(=O)C(=CN(C5CC5)c4c3OC(F)F)C(=O)O

> <MMDid>
39543

> <Molecular_Formula>
C23H20F2N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.1391144

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  5  1  0
  6  3  1  1
  4  7  1  0
  7  5  1  1
  6  7  1  0
  3  8  1  0
  6  9  1  0
  9 10  1  1
  4 11  1  0
  9 11  1  0
  8 12  2  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
M  END
> <Source_Id>
32341

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Kainic acid hydrate (JP15)"

> <Canonical_Smiles>
CC(=C)[C@@H]1CN[C@H]([C@@H]1CC(=O)O)C(=O)O

> <MMDid>
39544

> <Molecular_Formula>
C10H15NO4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.100109

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 11  2  0
 10 12  2  0
  7 13  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 14 17  2  0
 10 18  1  0
 15 18  2  0
 11 19  1  0
 15 20  1  0
 12 21  1  0
 20 21  2  0
 14 22  1  0
 19 22  2  0
 19 23  1  0
 20 23  1  0
 17 24  1  0
 16 25  1  0
 23 25  2  0
 21 26  1  0
 22 26  1  0
  5 27  1  0
  6 27  1  0
 13 27  1  0
  4 28  1  0
 18 28  1  0
M  END
> <Source_Id>
32343

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mepacrine dihydrochloride"

> <Canonical_Smiles>
CCN(CC)CCCC(C)N=C1c2ccc(Cl)cc2Nc3ccc(OC)cc13

> <MMDid>
39545

> <Molecular_Formula>
C23H30ClN3O

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.20773971

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  3  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  2  9  1  0
  5 10  2  0
  7 10  1  0
  6 11  2  0
 10 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 12 13  1  1
M  END
> <Source_Id>
32357

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rasagiline mesylate (USAN)"

> <Canonical_Smiles>
C#CCN[C@H]1CCc2ccccc12

> <MMDid>
39546

> <Molecular_Formula>
C12H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.104799

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  2 13  1  0
 10 13  1  0
 13 11  1  1
 14  3  1  1
 12 14  1  0
  4 15  1  0
  5 16  1  0
  6 18  1  0
 17 18  2  0
  7 19  2  0
 17 19  1  0
  8 20  1  0
 10 20  1  0
 14 20  1  0
  9 21  1  0
 12 21  1  0
 17 21  1  0
 11 22  1  0
 15 22  1  0
 16 22  1  0
 15 23  2  0
 16 24  2  0
M  END
> <Source_Id>
32363

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sunepitron hydrochloride (USAN)"

> <Canonical_Smiles>
O=C1CCC(=O)N1C[C@@H]2CC[C@@H]3CN(CCN3C2)c4ncccn4

> <MMDid>
39547

> <Molecular_Formula>
C17H23N5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.185175

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  5 11  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 13 15  1  0
 10 16  1  0
 11 16  1  0
 15 16  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
 14 18  1  0
 16 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 22 25  1  0
 23 26  2  0
 23 27  1  0
M  END
> <Source_Id>
32364

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Desvenlafaxine succinate (USAN)"

> <Canonical_Smiles>
CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2.OC(=O)CCC(=O)O

> <MMDid>
39548

> <Molecular_Formula>
C20H31NO6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.215139

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
  7 14  1  0
  9 14  1  0
  2 15  1  0
 12 15  1  0
  8 16  1  0
 11 16  1  0
 10 17  1  0
 13 17  1  0
M  END
> <Source_Id>
32366

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Viloxazine hydrochloride (USAN)"

> <Canonical_Smiles>
CCOc1ccccc1OCC2CNCCO2

> <MMDid>
39549

> <Molecular_Formula>
C13H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.136494

$$$$

  SciTegic01210911002D

 52 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  7 11  1  0
 10 11  2  0
  8 12  1  0
  5 13  2  0
 12 14  2  0
 13 14  1  0
 15 17  1  0
 15 18  1  0
  6 19  2  0
 12 19  1  0
 10 20  1  0
 16 20  2  0
 11 21  1  0
 16 21  1  0
  1 23  1  0
 13 23  1  0
  2 24  1  0
 14 24  1  0
  9 25  1  0
 15 25  1  0
  8 26  1  0
 16 26  1  0
 22 26  2  0
 29 30  2  0
 31 32  1  0
 29 35  1  0
 33 35  2  0
 30 36  1  0
 33 37  1  0
 36 37  2  0
 34 38  1  0
 31 39  2  0
 38 40  2  0
 39 40  1  0
 41 43  1  0
 41 44  1  0
 32 45  2  0
 38 45  1  0
 36 46  1  0
 42 46  2  0
 37 47  1  0
 42 47  1  0
 27 49  1  0
 39 49  1  0
 28 50  1  0
 40 50  1  0
 35 51  1  0
 41 51  1  0
 34 52  1  0
 42 52  1  0
 48 52  2  0
M  CHG  2  21  -1  47  -1
M  END
> <Source_Id>
32386

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pantoprazole Sodium Hydrate (JAN)"

> <Canonical_Smiles>
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[n-]2)c1OC.COc4ccnc(CS(=O)c5nc6ccc(OC(F)F)cc6[n-]5)c4OC

> <MMDid>
39550

> <Molecular_Formula>
C32H28F4N6O8S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
8

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
764.1335208

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  1 11  1  0
  7 11  1  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
 13  7  1  1
  9 13  1  0
 14  8  1  1
 10 14  1  0
  5 15  2  0
  6 16  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 12 19  1  1
 18 19  1  0
 16 20  1  0
 17 21  2  0
 20 21  1  0
  2 22  1  0
 13 22  1  0
 14 22  1  0
 18 23  2  0
M  END
> <Source_Id>
32421

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indisetron hydrochloride (JAN)"

> <Canonical_Smiles>
CC1C[C@@H]2C[C@@H](C[C@H](C1)N2C)NC(=O)c3n[nH]c4ccccc34

> <MMDid>
39551

> <Molecular_Formula>
C18H24N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.195011

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 14 16  1  0
 15 17  1  0
  4 19  2  0
  5 19  1  0
  6 20  2  0
  7 20  1  0
  8 21  1  0
 18 21  1  0
  9 22  2  0
 10 22  1  0
 11 23  2  0
 12 23  1  0
 13 24  1  0
 19 25  1  0
 20 25  1  0
 21 26  2  0
 24 27  2  0
 26 27  1  0
 22 28  1  0
 23 29  1  0
 14 30  1  0
 15 30  1  0
 18 30  1  0
 16 31  1  0
 17 31  1  0
 25 31  1  0
  1 32  1  0
 24 32  1  0
  2 33  1  0
 26 33  1  0
  3 34  1  0
 27 34  1  0
M  END
> <Source_Id>
32422

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lomerizine hydrochloride (JAN)"

> <Canonical_Smiles>
COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC

> <MMDid>
39552

> <Molecular_Formula>
C27H30F2N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.2224494

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 14  1  0
 10 14  1  0
  7 15  2  0
 12 15  1  0
 11 16  1  0
 13 16  2  0
 10 17  1  0
 11 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 16 19  1  0
  8 20  1  0
  9 20  1  0
 17 20  1  0
 18 21  1  0
M  END
> <Source_Id>
32423

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alentemol hydrobromide (USAN)"

> <Canonical_Smiles>
CCCN(CCC)C1Cc2cccc3cc(O)cc(C1)c23

> <MMDid>
39553

> <Molecular_Formula>
C19H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.193614

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  2  0
 10 18  1  0
 12 18  2  0
 13 18  1  0
  6 19  2  0
  7 19  1  0
 16 19  1  0
 11 20  1  0
 17 20  2  0
  8 21  2  0
 20 21  1  0
  9 22  2  0
 21 22  1  0
 14 23  2  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 22 24  1  0
M  END
> <Source_Id>
32426

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzindopyrine hydrochloride (USAN)"

> <Canonical_Smiles>
C(Cc1cn(Cc2ccccc2)c3ccccc13)c4ccncc4

> <MMDid>
39554

> <Molecular_Formula>
C22H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.162648

$$$$

  SciTegic01210911002D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  7  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
 13 14  1  0
  7 17  2  0
 11 17  1  0
  8 18  1  0
 12 18  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 21 16  1  1
 19 21  1  0
 22 15  1  1
 20 22  1  0
 18 23  2  0
 20 23  1  0
 21 23  1  0
  1 24  1  0
  2 24  1  0
  3 24  1  0
 13 25  1  0
 15 25  1  0
 24 25  1  0
 14 26  1  0
 16 26  1  0
 22 26  1  0
 25 27  1  1
M  END
> <Source_Id>
32430

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butaclamol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc5cccc([C@@H]2C1)c35

> <MMDid>
39555

> <Molecular_Formula>
C25H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.240564

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
  3 13  2  0
  4 13  1  0
  5 13  1  0
  1 14  1  0
 11 14  2  0
 11 15  1  0
 12 16  1  0
 15 16  1  0
  2 17  1  0
 15 17  2  0
  6 18  1  0
 16 18  2  0
 14 19  1  0
  7 20  2  0
  8 20  1  0
 17 21  1  0
 18 21  1  0
  9 22  1  0
 10 22  1  0
 12 22  1  0
M  END
> <Source_Id>
32434

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carvotroline hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc2[nH]c3CCN(CCc4ccncc4)Cc3c2c1

> <MMDid>
39556

> <Molecular_Formula>
C18H18FN3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.1484752

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
  8 13  1  0
  9 13  1  0
  6 14  1  0
 12 14  2  0
  4 15  2  0
 12 16  1  0
  5 17  2  0
 15 17  1  0
  7 18  1  0
 16 18  2  0
 13 19  2  0
 15 19  1  0
 16 19  1  0
 14 20  1  0
  1 21  1  0
 10 21  1  0
 11 21  1  0
 17 22  1  0
 18 22  1  0
M  END
> <Source_Id>
32439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clopipazan mesylate (USAN)"

> <Canonical_Smiles>
CN1CCC(=C2c3ccccc3Oc4ccc(Cl)cc24)CC1

> <MMDid>
39557

> <Molecular_Formula>
C19H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.10769171

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 13  1  0
 11 14  1  0
 12 15  1  0
  5 16  2  0
  6 16  1  0
  3 17  2  0
  4 17  1  0
 11 18  1  0
 12 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
  2 21  1  0
 16 21  1  0
 17 22  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 21 26  2  0
 22 27  2  0
M  END
> <Source_Id>
32440

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cloroperone hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(Cl)cc3

> <MMDid>
39558

> <Molecular_Formula>
C22H23ClFNO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.14013491

$$$$

  SciTegic01210911002D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  7  8  1  0
  6  9  2  0
  3 10  1  0
  3 11  1  0
 12 14  1  0
 13 15  1  0
  6 17  1  0
 16 17  2  0
  7 18  1  0
  8 18  1  0
  4 19  2  0
 16 20  1  0
  5 21  2  0
 19 21  1  0
  9 22  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 10 27  1  0
 12 27  1  0
 13 27  1  0
 14 28  1  0
 15 28  1  0
 18 28  1  0
 11 29  1  0
 19 29  1  0
 20 29  1  0
 21 30  1  0
 22 30  1  0
M  END
> <Source_Id>
32442

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyclophenazine hydrochloride (USAN)"

> <Canonical_Smiles>
FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1

> <MMDid>
39559

> <Molecular_Formula>
C23H26F3N3S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.1799526

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  9  1  0
  4  9  1  0
  8 10  1  0
  7 11  2  0
 10 12  2  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
  7 15  1  0
 13 15  2  0
  8 16  2  0
  9 17  2  0
 12 18  1  0
 17 18  1  0
  5 19  1  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
  6 21  1  0
 14 21  1  0
M  END
> <Source_Id>
32444

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etazolate hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C

> <MMDid>
39560

> <Molecular_Formula>
C14H19N5O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.153875

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  6 12  1  0
 14  1  1  1
 10 15  1  0
 13 15  2  0
  7 16  2  0
 14 16  1  0
 11 17  1  0
 14 17  1  0
  8 18  2  0
 16 18  1  0
 19  9  1  1
 18 19  1  0
 13 20  1  0
 17 20  2  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  2 25  1  0
  3 25  1  0
 12 25  1  0
M  END
> <Source_Id>
32448

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fluotracen hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@@H]1c2ccccc2[C@H](CCCN(C)C)c3cc(ccc13)C(F)(F)F

> <MMDid>
39561

> <Molecular_Formula>
C21H24F3N

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.1860836

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  1  8  1  0
  2  9  1  0
  7 10  1  0
  3 14  1  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 11 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  1  0
  6 18  1  0
 16 18  2  0
  7 19  1  0
 17 19  2  0
 15 20  1  0
  8 21  2  0
 12 21  1  0
 18 22  1  0
 19 22  1  0
  9 23  1  0
 10 23  1  0
 13 23  1  0
M  END
> <Source_Id>
32451

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gevotroline hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc2[nH]c3CCN(CCCc4cccnc4)Cc3c2c1

> <MMDid>
39562

> <Molecular_Formula>
C19H20FN3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.1641252

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  4 11  1  0
 10 11  2  0
  5 12  2  0
 10 12  1  0
 11 14  1  0
  1 15  1  0
  2 15  1  0
  6 15  1  0
  7 16  1  0
  8 16  1  0
 13 16  1  0
  9 17  1  0
 12 17  1  0
 13 17  1  0
 13 18  2  0
M  END
> <Source_Id>
32454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imidoline hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCN1CCN(C1=O)c2cccc(Cl)c2

> <MMDid>
39563

> <Molecular_Formula>
C13H18ClN3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.11383971

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  7 10  1  0
  6 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
 10 13  2  0
 11 13  1  0
 10 14  1  0
  1 15  1  0
  2 15  1  0
 11 15  1  0
  3 16  1  0
 12 16  1  0
M  END
> <Source_Id>
32456

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lometraline hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(Cl)c2C(CCCc12)N(C)C

> <MMDid>
39564

> <Molecular_Formula>
C13H18ClNO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10769171

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 12  1  0
 10 12  1  0
  5 13  2  0
  7 13  1  0
  9 14  1  0
 11 14  1  0
  6 15  2  0
 13 15  1  0
  9 16  1  0
 15 16  1  0
  8 17  1  0
 16 17  2  0
 12 18  1  0
 14 18  1  0
  2 19  1  0
 10 19  1  0
 11 19  1  0
 18 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
32460

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naranol hydrochloride (USAN)"

> <Canonical_Smiles>
CC1CN(C)CC2Cc3c(OC12O)ccc4ccccc34

> <MMDid>
39565

> <Molecular_Formula>
C18H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.157229

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  3  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
  4 18  2  0
 17 18  1  0
  7 19  1  0
 16 19  2  0
  5 20  2  0
 18 20  1  0
  6 21  2  0
 20 21  1  0
 16 22  1  0
 21 22  1  0
  8 23  1  0
 22 23  2  0
 19 24  1  0
  9 25  1  0
 10 25  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 23 28  1  0
M  END
> <Source_Id>
32464

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pinoxepin hydrochloride (USAN)"

> <Canonical_Smiles>
OCCN1CCN(CC\C=C/2\c3ccccc3COc4ccc(Cl)cc24)CC1

> <MMDid>
39566

> <Molecular_Formula>
C23H27ClN2O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.17610571

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  2  9  1  0
 10  5  1  1
  7 10  1  0
  4 11  1  0
  9 11  2  0
 12  8  1  1
 10 12  1  0
  7 13  1  0
 11 14  1  0
 13 14  2  0
 12 15  1  0
 14 15  1  0
  9 16  1  0
 13 16  1  0
  3 17  1  0
  6 17  1  0
  8 17  1  0
 15 18  2  0
M  END
> <Source_Id>
32467

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piquindone hydrochloride (USAN)"

> <Canonical_Smiles>
CCc1c(C)[nH]c2C[C@H]3CCN(C)C[C@@H]3C(=O)c12

> <MMDid>
39567

> <Molecular_Formula>
C15H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.173213

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 16  1  1  1
 14 16  1  0
 17  2  1  1
 15 17  1  0
  8 18  2  0
  9 19  2  0
 18 19  1  0
 10 20  2  0
 18 20  1  0
 11 21  2  0
 19 21  1  0
 16 22  1  0
 17 22  1  0
 12 23  1  0
 14 23  1  0
 15 23  1  0
 13 24  1  0
 20 24  1  0
 21 24  1  0
M  END
> <Source_Id>
32470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rimcazole hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@@H]1CN(CCCn2c3ccccc3c4ccccc24)C[C@H](C)N1

> <MMDid>
39568

> <Molecular_Formula>
C21H27N3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.220497

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  1 11  1  0
  9 12  1  0
 10 13  1  0
  3 15  2  0
  4 15  1  0
  5 16  1  0
 14 16  2  0
  6 17  2  0
  7 17  1  0
 14 18  1  0
  8 19  1  0
 18 19  2  0
  2 20  1  0
 15 20  1  0
  9 21  1  0
 10 21  1  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 17 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 11 28  1  0
 12 28  1  0
 13 28  1  0
 20 29  2  0
 21 30  1  0
M  END
> <Source_Id>
32471

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Seperidol hydrochloride (USAN)"

> <Canonical_Smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)c(c3)C(F)(F)F

> <MMDid>
39569

> <Molecular_Formula>
C22H22ClF4NO2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.12751951

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  5  6  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  1  0
  2 19  1  0
  9 20  2  0
 10 21  2  0
 20 21  1  0
 11 22  2  0
 12 23  2  0
 22 23  1  0
 20 24  1  0
 21 26  1  0
 25 26  2  0
 13 27  1  0
 15 27  1  0
 16 27  1  0
 17 28  1  0
 18 28  1  0
 22 28  1  0
 14 29  1  0
 24 29  1  0
 25 29  1  0
 24 30  2  0
 25 31  1  0
 19 32  1  0
 23 32  1  0
M  END
> <Source_Id>
32473

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tioperidone hydrochloride (USAN)"

> <Canonical_Smiles>
CCCSc1ccccc1N2CCN(CCCCN3C(=Nc4ccccc4C3=O)O)CC2

> <MMDid>
39570

> <Molecular_Formula>
C25H32N4O2S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.224597

$$$$

  SciTegic01210911002D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 11  1  0
  4 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  1  0
  5 19  2  0
  6 20  2  0
 19 20  1  0
  7 21  1  0
  8 22  1  0
 19 23  1  0
  9 24  1  0
 10 24  1  0
 21 24  1  0
 22 24  1  0
 23 25  2  0
 11 26  1  0
 13 26  1  0
 14 26  1  0
 12 27  1  0
 15 27  1  0
 16 27  1  0
 17 28  1  0
 18 28  1  0
 23 28  1  0
 21 29  2  0
 22 30  2  0
 20 31  1  0
 25 31  1  0
M  END
> <Source_Id>
32474

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiospirone hydrochloride (USAN)"

> <Canonical_Smiles>
O=C1CCC(=O)C12CCN(CCCCN3CCN(CC3)c4nsc5ccccc45)CC2

> <MMDid>
39571

> <Molecular_Formula>
C24H32N4O2S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.224597

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 13  1  0
  8 15  2  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 16 17  1  0
 14 18  1  0
 15 18  1  0
 14 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 13 21  1  0
 16 21  1  0
 19 21  1  0
 19 22  2  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
32481

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiazesim hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCN1C(=O)CC(Sc2ccccc12)c3ccccc3

> <MMDid>
39572

> <Molecular_Formula>
C19H22N2OS

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.145284

$$$$

  SciTegic01210911002D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  5  7  2  0
  2  8  1  0
  5  9  1  0
  3 10  1  0
 11 12  1  0
  4 13  1  0
  6 15  2  0
 11 15  1  0
  7 16  1  0
 12 16  1  0
  8 17  2  0
 15 17  1  0
  9 18  2  0
 14 19  1  0
 17 19  1  0
 10 20  1  0
 18 20  1  0
 16 21  2  0
 18 21  1  0
 19 21  1  0
 13 22  1  0
 14 22  1  0
 20 22  1  0
M  END
> <Source_Id>
32482

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Taclamine hydrochloride (USAN)"

> <Canonical_Smiles>
C1CCN2CC3c4ccccc4CCc5cccc(C2C1)c35

> <MMDid>
39573

> <Molecular_Formula>
C21H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.183049

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 14  2  0
  7 14  1  0
 12 14  1  0
  4 15  2  0
  5 15  1  0
  8 16  2  0
  9 16  1  0
 13 17  1  0
 15 17  1  0
 12 18  1  0
 10 19  1  0
 13 19  1  0
 17 20  1  1
 18 21  2  0
 18 22  1  0
 11 23  1  0
 16 23  1  0
M  END
> <Source_Id>
32484

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talibegron hydrochloride (USAN)"

> <Canonical_Smiles>
O[C@H](CNCCOc1ccc(CC(=O)O)cc1)c2ccccc2

> <MMDid>
39574

> <Molecular_Formula>
C18H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.147059

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  2  0
  8 13  1  0
 11 14  1  0
 14 13  1  1
  9 15  2  0
 14 15  1  0
 10 16  2  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
  1 18  1  0
 17 18  1  1
M  END
> <Source_Id>
32485

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tametraline hydrochloride (USAN)"

> <Canonical_Smiles>
CN[C@H]1CC[C@H](c2ccccc2)c3ccccc13

> <MMDid>
39575

> <Molecular_Formula>
C17H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.151749

$$$$

  SciTegic01210911002D

 94100  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 91 92  1  0
 92 93  2  0
 92 94  1  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  80  -1
M  END
> <Source_Id>
32489

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydroxocobalamin acetate (JP15)"

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)[O-])C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)O[C@@H]6[C@H](
O)[C@@H](O[C@H]6CO)[n+]7c[nH]c8cc(C)c(C)cc78.CC(=O)O

> <MMDid>
39576

> <Molecular_Formula>
C64H91N13O16P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
13

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
1328.642792

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  2  0
 19 20  1  0
 15 22  2  0
 16 22  1  0
 11 23  2  0
 12 23  1  0
 17 24  2  0
 18 24  1  0
 13 25  2  0
 14 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  1  0
 21 28  1  0
 25 29  1  0
 27 29  2  0
 26 30  1  0
 28 30  2  0
  3 31  1  0
  4 31  1  0
  5 31  1  0
 19 31  1  0
 20 32  1  0
 28 32  1  0
 23 33  1  0
 24 33  1  0
M  CHG  1  31   1
M  END
> <Source_Id>
32493

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tibezonium iodide (INN)"

> <Canonical_Smiles>
CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(C1)c3ccc(Sc4ccccc4)cc3

> <MMDid>
39577

> <Molecular_Formula>
C28H32N3S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
474.204313

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  1  0
  9 12  2  0
  9 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  1  0
 10 16  1  0
 13 17  1  0
  8 18  1  0
 16 18  1  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 17 25  2  0
 17 26  1  0
M  CHG  2  21  -1  23  -1
M  END
> <Source_Id>
32496

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Balsalazide disodium (USAN)"

> <Canonical_Smiles>
OC(=O)c1cc(ccc1[O-])N=Nc2ccc(cc2)C(=O)NCCC(=O)[O-]

> <MMDid>
39578

> <Molecular_Formula>
C17H13N3O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
355.079339

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 15  1  0
 12 15  2  0
 10 16  1  0
 14 16  1  0
  7 17  2  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 18 20  1  0
 13 21  1  0
 19 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  1
 20 25  1  1
 21 26  1  1
 22 27  2  0
 22 28  1  0
 14 29  1  0
 17 29  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
32508

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cloprostenol sodium (USAN)"

> <Canonical_Smiles>
O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)[O-]

> <MMDid>
39579

> <Molecular_Formula>
C22H28ClO6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
423.15689371

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 15  1  0
 12 15  2  0
 10 16  1  0
 14 16  1  0
  7 17  2  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 18 20  1  0
 13 21  1  0
 19 21  1  0
  9 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  1  1
 20 28  1  1
 21 29  1  1
 22 30  2  0
 22 31  1  0
 14 32  1  0
 17 32  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
32509

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fluprostenol sodium (USAN)"

> <Canonical_Smiles>
O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C\C=C/CCCC(=O)[O-]

> <MMDid>
39580

> <Molecular_Formula>
C23H28F3O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
457.1832506

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
 11 12  1  0
  5 15  2  0
  6 15  1  0
 14 15  1  0
  7 16  1  0
 13 16  2  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 18 19  2  0
 16 20  1  0
 14 21  1  0
 20 21  2  0
  1 22  1  0
  2 22  1  0
 11 22  1  0
 20 23  1  0
  3 24  1  0
 18 24  1  0
  4 25  1  0
 19 25  1  0
 12 26  1  0
 17 26  1  0
M  END
> <Source_Id>
32510

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Itopride hydrochloride (JAN)"

> <Canonical_Smiles>
COc1ccc(cc1OC)C(=NCc2ccc(OCCN(C)C)cc2)O

> <MMDid>
39581

> <Molecular_Formula>
C20H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.189258

$$$$

  SciTegic01210911002D

 72 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
 12 14  1  0
 13 15  2  0
  5 16  1  0
  7 18  2  0
  8 18  1  0
  9 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 10 21  1  0
 11 22  2  0
 17 23  1  0
 21 23  1  0
 17 24  2  0
 21 25  2  0
 22 25  1  0
 24 26  1  0
 19 27  1  0
 22 28  1  0
 27 28  1  0
 26 29  2  0
 26 30  1  0
 29 31  1  0
 30 32  2  0
 31 32  1  0
 23 33  2  0
 27 34  2  0
 16 35  1  0
 20 35  1  0
 24 36  1  0
 25 36  1  0
 37 38  2  0
 37 39  1  0
 40 41  1  0
 38 43  1  0
 39 44  2  0
 40 45  1  0
 42 46  2  0
 42 47  1  0
 48 50  1  0
 49 51  2  0
 41 52  1  0
 43 54  2  0
 44 54  1  0
 45 54  1  0
 48 55  2  0
 49 55  1  0
 50 56  2  0
 51 56  1  0
 46 57  1  0
 47 58  2  0
 53 59  1  0
 57 59  1  0
 53 60  2  0
 57 61  2  0
 58 61  1  0
 60 62  1  0
 55 63  1  0
 58 64  1  0
 63 64  1  0
 62 65  2  0
 62 66  1  0
 65 67  1  0
 66 68  2  0
 67 68  1  0
 59 69  2  0
 63 70  2  0
 52 71  1  0
 56 71  1  0
 60 72  1  0
 61 72  1  0
M  END
> <Source_Id>
32513

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pranlukast hydrate (JAN)"

> <Canonical_Smiles>
O=C(Nc1cccc2C(=O)C=C(Oc12)c3nn[nH]n3)c4ccc(OCCCCc5ccccc5)cc4.O=C(Nc6cccc7C(=O)C=C(Oc67)c8nn[nH]n8)c9ccc(OCCCCc%10ccccc%10)cc9

> <MMDid>
39582

> <Molecular_Formula>
C54H46N10O8

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
10

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.35001

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
 12 16  2  0
 13 16  1  0
  8 17  2  0
  9 17  1  0
 12 18  1  0
 13 19  2  0
 18 20  2  0
 19 20  1  0
 16 21  1  0
 14 22  1  0
 21 22  2  0
  1 23  1  0
  2 23  1  0
 10 23  1  0
 21 24  1  0
  3 25  1  0
 18 25  1  0
  4 26  1  0
 19 26  1  0
  5 27  1  0
 20 27  1  0
 11 28  1  0
 17 28  1  0
M  END
> <Source_Id>
32514

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trimethobenzamide hydrochloride (USP)"

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=NCc2ccc(OCCN(C)C)cc2)O

> <MMDid>
39583

> <Molecular_Formula>
C21H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.199823

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  6 13  1  0
  7 14  1  0
  2 17  1  0
  3 18  1  0
  9 19  1  0
 15 19  2  0
 10 20  1  0
 17 20  1  0
  8 21  1  0
 15 22  1  0
 18 22  1  0
 12 23  1  0
 21 23  2  0
 11 24  1  0
 16 25  2  0
 19 25  1  0
 16 26  1  0
 22 26  2  0
 20 27  2  0
 21 27  1  0
 24 28  1  0
 17 29  2  0
 18 30  2  0
 27 31  1  0
 28 32  2  0
 28 33  1  0
 13 34  1  0
 23 34  1  0
 14 35  1  0
 26 35  1  0
 24 36  1  0
 25 36  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
32518

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ablukast sodium (USAN)"

> <Canonical_Smiles>
CCCc1c([O-])c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(=O)C)C(=O)O)C(=O)C

> <MMDid>
39584

> <Molecular_Formula>
C28H33O8

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
497.216996

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  3 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 13 15  1  0
 10 16  1  0
 15 16  1  0
 12 17  2  0
 14 17  1  0
  4 18  1  0
  5 18  1  0
 11 18  1  0
 12 19  1  0
 15 20  2  0
M  END
> <Source_Id>
32520

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acecainide hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCNC(=O)c1ccc(cc1)N=C(C)O

> <MMDid>
39585

> <Molecular_Formula>
C15H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.179027

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  1  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  1  0
  8 11  2  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
  9 17  2  0
  9 18  1  0
 12 23  1  0
 13 23  1  0
 19 23  2  0
 20 23  2  0
 14 24  1  0
 17 24  1  0
 21 24  2  0
 22 24  2  0
M  CHG  1  18  -1
M  END
> <Source_Id>
32523

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acetosulfone sodium (USAN)"

> <Canonical_Smiles>
CC(=NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2)[O-]

> <MMDid>
39586

> <Molecular_Formula>
C14H14N3O5S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
368.03694

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 12  1  0
 10 12  2  0
  2 13  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 16 19  2  0
 18 19  1  0
 17 20  2  0
 19 20  1  0
 11 21  2  0
 17 21  1  0
 11 22  1  0
 20 22  1  0
 12 23  1  0
 16 23  1  0
 14 24  1  0
 18 24  2  0
  3 25  1  0
 13 25  1  0
 15 25  1  0
 13 26  2  0
M  END
> <Source_Id>
32528

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acodazole hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C(=O)C)c1ccc(cc1)N=C2C=C(C)Nc3ccc4nc[nH]c4c23

> <MMDid>
39587

> <Molecular_Formula>
C20H19N5O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.15896

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 12  1  0
  8 13  2  0
 11 14  2  0
  3 15  1  0
  4 16  1  0
 17 18  1  0
  1 20  1  0
  5 21  2  0
  6 21  1  0
  7 22  2  0
  8 22  1  0
  9 23  2  0
 10 23  1  0
 11 24  1  0
 19 24  2  0
 12 25  2  0
 13 25  1  0
 14 26  1  0
 20 26  1  0
 19 27  1  0
 26 27  2  0
 20 28  2  0
 21 28  1  0
 29 22  1  1
 28 29  1  0
 15 30  1  0
 16 30  1  0
 17 30  1  0
 23 31  1  0
 24 32  1  0
 18 33  1  0
 25 33  1  0
 27 34  1  0
 29 34  1  0
M  END
> <Source_Id>
32529

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acolbifene hydrochloride (USAN)"

> <Canonical_Smiles>
CC1=C([C@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5

> <MMDid>
39588

> <Molecular_Formula>
C29H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.225309

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  9 11  2  0
  7 12  2  0
 11 12  1  0
  2 16  1  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
M  CHG  1  13  -1
M  END
> <Source_Id>
32532

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Actinoquinol sodium (USAN)"

> <Canonical_Smiles>
CCOc1ccc(c2cccnc12)S(=O)(=O)[O-]

> <MMDid>
39589

> <Molecular_Formula>
C11H10NO4S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
252.032506

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  3 10  2  0
  5 10  1  0
  6 11  1  0
  8 11  1  0
  7 12  2  0
  8 12  1  0
  3 13  1  0
  4 13  1  0
  6 13  1  0
  1 14  1  0
  7 15  1  0
  2 16  1  0
  4 16  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
32535

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acyclovir sodium (USAN)"

> <Canonical_Smiles>
OCCOCn1cnc2C(=NC(=N)Nc12)[O-]

> <MMDid>
39590

> <Molecular_Formula>
C8H10N5O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
224.077816

$$$$

  SciTegic01210911002D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 10 16  1  0
 11 16  1  0
 13 16  1  0
 10 17  1  0
 12 17  1  0
 14 17  1  0
 11 18  1  0
 12 18  1  0
 15 18  1  0
 13 21  1  0
 14 21  1  0
 15 21  1  0
 19 21  1  0
  4 22  1  0
 19 22  2  0
  2 23  1  0
 20 23  2  0
  3 24  2  0
 20 24  1  0
  5 25  1  0
  6 25  1  0
  7 25  1  0
  8 26  1  0
  9 26  1  0
 20 26  1  0
 19 27  1  0
M  END
> <Source_Id>
32538

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adatanserin hydrochloride (USAN)"

> <Canonical_Smiles>
OC(=NCCN1CCN(CC1)c2ncccn2)C34CC5CC(CC(C5)C3)C4

> <MMDid>
39591

> <Molecular_Formula>
C21H31N5O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.25286

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
32541

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adiphenine hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
39592

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  8 14  2  0
  5 15  1  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
  9 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 19 20  2  0
 11 21  1  0
 17 21  2  0
 16 22  1  0
 17 22  1  0
 18 22  1  0
 11 23  1  0
 18 23  1  0
 12 24  2  0
 13 25  2  0
 12 26  1  0
 19 26  1  0
 13 27  1  0
 20 27  1  0
 15 28  1  0
 21 28  1  0
M  END
> <Source_Id>
32544

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adrogolide hydrochloride (USAN)"

> <Canonical_Smiles>
CCCc1cc2C3C(CCc4cc(OC(=O)C)c(OC(=O)C)cc34)NCc2s1

> <MMDid>
39593

> <Molecular_Formula>
C22H25NO4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.15043

$$$$

  SciTegic01210911002D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 15 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  2   7  -1   8  -1
M  END
> <Source_Id>
32545

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acamprosate calcium (USAN)"

> <Canonical_Smiles>
CC(=NCCCS(=O)(=O)O)O.CC(=NCCCS(=O)(=O)[O-])[O-]

> <MMDid>
39594

> <Molecular_Formula>
C10H20N2O8S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
360.065012

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  4  7  1  0
  5  8  2  0
  7 10  2  0
  8 10  1  0
  9 10  1  0
  6 11  1  0
  9 11  1  0
 11 12  1  0
M  END
> <Source_Id>
32550

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aletamine hydrochloride (USAN)"

> <Canonical_Smiles>
NC(CC=C)Cc1ccccc1

> <MMDid>
39595

> <Molecular_Formula>
C11H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.120449

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  1  1  1
  6  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  2 13  1  0
  3 13  1  0
 12 13  1  0
  4 14  1  0
  5 14  1  0
 12 14  1  0
  8 15  1  1
  7 16  1  0
 11 16  2  0
 10 17  2  0
 12 17  1  0
  9 18  2  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 14 22  1  0
 29 23  1  1
 28 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 24 35  1  0
 25 35  1  0
 34 35  1  0
 26 36  1  0
 27 36  1  0
 34 36  1  0
 30 37  1  1
 29 38  1  0
 33 38  2  0
 32 39  2  0
 34 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  1  0
 33 43  1  0
 35 44  1  0
 36 44  1  0
M  END
> <Source_Id>
32558

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alitame (USAN)"

> <Canonical_Smiles>
C[C@@H](N=C(O)[C@H](N)CC(=O)O)C(=NC1C(C)(C)SC1(C)C)O.C[C@@H](N=C(O)[C@H](N)CC(=O)O)C(=NC2C(C)(C)SC2(C)C)O

> <MMDid>
39596

> <Molecular_Formula>
C28H50N6O8S2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
662.313156

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 14  2  0
  7 14  1  0
  8 15  1  0
 15 13  1  1
  6 16  2  0
 14 16  1  0
  9 18  1  0
 13 18  1  0
 10 19  1  0
 17 19  2  0
 11 20  1  0
 17 20  1  0
 12 21  1  0
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
32565

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alniditan dihydrochloride (USAN)"

> <Canonical_Smiles>
C(CNC[C@@H]1CCc2ccccc2O1)CN=C3NCCCN3

> <MMDid>
39597

> <Molecular_Formula>
C17H26N4O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.210661

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
  8 13  2  0
 10 14  1  0
 11 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  2  0
 17 18  1  0
 11 19  1  0
 15 19  1  0
M  END
> <Source_Id>
32570

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alprenoxime hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NC\C(=N/O)\COc1ccccc1CC=C

> <MMDid>
39598

> <Molecular_Formula>
C15H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.168128

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  8  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 12  1  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  2  0
 11 17  1  0
 13 18  2  0
 14 19  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
32571

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alrestatin sodium (USAN)"

> <Canonical_Smiles>
[O-]C(=O)CN1C(=O)c2cccc3cccc(C1=O)c23

> <MMDid>
39599

> <Molecular_Formula>
C14H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
254.044785

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  4  5  2  0
M  CHG  1   1  -1
M  END
> <Source_Id>
32577

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alum, ammonium (USP)"

> <Canonical_Smiles>
OS(=O)(=O)[O-]

> <MMDid>
39600

> <Molecular_Formula>
HO4S

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
96.959007

$$$$

  SciTegic01210911002D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
M  CHG  6   3  -1   4  -1   7  -1   8  -1  11  -1  12  -1
M  END
> <Source_Id>
32579

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aluminum carbonate, basic (USAN)"

> <Canonical_Smiles>
[O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-]

> <MMDid>
39601

> <Molecular_Formula>
C3O9

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
179.950941

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  7  2  0
  5  8  1  0
  4  9  1  0
 10 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 18 19  1  0
 12 20  1  0
 13 20  2  0
 14 20  1  0
 15 21  1  0
 16 21  2  0
 17 22  2  0
 21 22  1  0
 18 23  1  0
 22 25  1  0
 24 25  1  0
 24 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  1
 26 30  2  0
 26 31  1  0
 19 32  1  0
 25 32  1  1
M  END
> <Source_Id>
32583

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pobilukast edamine (USAN)"

> <Canonical_Smiles>
O[C@@H]([C@@H](SCCC(=O)O)c1ccccc1CCCCCCCCc2ccccc2)C(=O)O

> <MMDid>
39602

> <Molecular_Formula>
C26H34O5S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.212696

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 18  1  0
  2 18  1  0
 15 18  1  0
  6 19  2  0
  7 19  1  0
 14 19  1  0
  8 20  2  0
  9 20  1  0
 12 21  1  0
 17 21  1  0
 10 22  2  0
 11 22  1  0
 23 14  1  1
 24 16  1  1
 23 24  1  0
 20 26  1  0
 23 27  1  0
 25 27  2  0
 15 28  1  0
 16 28  1  0
 25 29  1  0
 13 35  1  0
 17 35  1  0
 21 36  1  1
 25 36  1  0
 24 37  1  0
 30 38  1  0
 31 38  1  0
 32 38  2  0
 37 38  1  0
 22 39  1  0
 28 39  1  0
 33 39  2  0
 34 39  2  0
M  CHG  2  29  -1  30  -1
M  END
> <Source_Id>
32591

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosamprenavir calcium hydrate (JAN)"

> <Canonical_Smiles>
CC(C)CN(C[C@H](OP(=O)(O)[O-])[C@@H](Cc1ccccc1)N=C([O-])O[C@@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3

> <MMDid>
39603

> <Molecular_Formula>
C25H34N3O9PS

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
583.174242

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
 11 12  1  0
 18  1  1  1
 16 18  1  0
  7 19  2  0
  8 19  1  0
 13 19  1  0
 20 13  1  1
 17 20  1  0
  9 21  1  0
 14 21  2  0
 10 22  2  0
 14 22  1  0
 15 23  1  0
 20 24  1  0
 25  2  1  1
 11 25  1  0
 18 25  1  0
 21 25  1  0
 15 26  1  0
 24 26  2  0
 12 27  1  0
 16 27  1  0
 17 27  1  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  0
M  END
> <Source_Id>
32594

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alvimopan (USAN)"

> <Canonical_Smiles>
C[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=NCC(=O)O)O)CC[C@@]1(C)c3cccc(O)c3

> <MMDid>
39604

> <Molecular_Formula>
C25H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.236208

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  4 11  2  0
  6 12  1  0
  5 13  2  0
 11 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 12 17  1  0
  9 18  2  0
 11 18  1  0
 12 19  1  1
 14 19  1  0
 15 20  2  0
 16 20  1  0
 19 21  2  0
 20 21  1  0
 13 22  1  0
  1 23  1  0
  7 23  1  0
 10 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 21 28  1  0
M  END
> <Source_Id>
32595

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alvocidib (USAN/INN)"

> <Canonical_Smiles>
CN1CC[C@H]([C@@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl

> <MMDid>
39605

> <Molecular_Formula>
C21H20ClNO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.10300171

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 17  2  0
 16 17  1  0
  1 19  1  0
 13 19  1  0
 16 19  1  0
 18 19  1  0
  2 20  1  0
 14 20  1  0
 15 21  1  0
 17 21  1  0
 18 21  1  0
 18 22  2  0
M  END
> <Source_Id>
32605

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amedalin hydrochloride (USAN)"

> <Canonical_Smiles>
CNCCCC1(C)C(=O)N(c2ccccc2)c3ccccc13

> <MMDid>
39606

> <Molecular_Formula>
C19H22N2O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.173213

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  1 11  1  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
  2 16  1  0
 12 16  1  0
 14 16  2  0
 15 16  2  0
M  END
> <Source_Id>
32612

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amidephrine mesylate (USAN)"

> <Canonical_Smiles>
CNCC(O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
39607

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210911002D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 10 13  1  0
 13 14  2  0
 11 15  1  0
 12 15  1  0
M  END
> <Source_Id>
32616

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminacrine hydrochloride (USAN)"

> <Canonical_Smiles>
N=C1c2ccccc2Nc3ccccc13

> <MMDid>
39608

> <Molecular_Formula>
C13H10N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.084398

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
32617

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminobenzoate potassium (USP)"

> <Canonical_Smiles>
Nc1ccc(cc1)C(=O)[O-]

> <MMDid>
39609

> <Molecular_Formula>
C7H6NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
136.039305

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 14  1  0
  3 15  1  0
  4 15  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  1
  7 18  1  0
 11 18  1  1
 10 19  1  1
 13 19  1  1
 12 20  1  1
 14 20  1  0
 13 21  1  0
 14 21  1  0
M  END
> <Source_Id>
32621

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amiprilose hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCCO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@@H](O)CO

> <MMDid>
39610

> <Molecular_Formula>
C14H27NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.183839

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  2  0
  3  8  1  0
  7  8  1  0
  6  9  2  0
  7  9  1  0
  5 10  1  0
  6 11  1  0
 10 11  2  0
  8 12  2  0
  4 13  1  0
  9 13  1  0
  1 14  1  0
 10 14  1  0
  2 15  1  0
 11 15  1  0
M  END
> <Source_Id>
32622

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amiquinsin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2NC=CC(=N)c2cc1OC

> <MMDid>
39611

> <Molecular_Formula>
C11H12N2O2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.089878

$$$$

  SciTegic01210911002D

  8  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
M  END
> <Source_Id>
32624

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ammonium carbonate (NF)"

> <Canonical_Smiles>
NC(=O)O.OC(=O)O

> <MMDid>
39612

> <Molecular_Formula>
C2H5NO5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
123.016774

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  9  1  0
  6  9  2  0
  2 10  1  0
  3 11  1  0
  7 12  2  0
  9 12  1  0
  7 13  1  0
  8 14  1  0
 11 14  2  0
 13 14  1  0
  6 15  1  0
 10 16  2  0
 12 16  1  0
 10 17  1  0
 13 17  2  0
  4 18  1  0
 15 19  2  0
  5 20  1  0
  8 20  1  0
 11 21  1  0
 17 21  1  0
 15 22  1  0
 16 22  1  0
M  END
> <Source_Id>
32628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amotosalen hydrochloride (USAN)"

> <Canonical_Smiles>
CC1=CC(=O)Oc2c(C)c3oc(C)c(COCCN)c3cc12

> <MMDid>
39613

> <Molecular_Formula>
C17H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.131409

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
32629

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amoxicillin sodium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc([O-])cc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39614

> <Molecular_Formula>
C16H18N3O5S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
364.096169

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  2 11  1  0
  7 11  2  0
  9 12  2  0
 10 12  1  0
  6 13  1  0
 12 14  1  0
 14 15  2  0
  9 16  1  0
 13 16  2  0
 13 17  1  0
 14 17  1  0
  8 18  2  0
 10 18  1  0
 11 18  1  0
M  CHG  1  18   1
M  END
> <Source_Id>
32632

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amprolium (USP/INN)"

> <Canonical_Smiles>
CCCC1=NC=C(C[n+]2ccccc2C)C(=N)N1

> <MMDid>
39615

> <Molecular_Formula>
C14H19N4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
243.16152

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
 10 11  2  0
  1 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
  6 18  2  0
  7 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
  8 21  1  0
 10 22  1  0
 21 22  2  0
 11 23  1  0
 15 24  2  0
  9 25  2  0
 16 26  2  0
 17 26  1  0
 24 26  1  0
 21 27  1  0
 23 27  2  0
 25 27  1  0
 18 28  1  0
 23 28  1  0
 22 29  1  0
 24 30  1  0
 29 30  2  0
 19 40  1  0
 31 40  1  0
 32 40  2  0
 33 40  2  0
 20 41  1  0
 34 41  1  0
 35 41  2  0
 36 41  2  0
 25 42  1  0
 37 42  1  0
 38 42  2  0
 39 42  2  0
M  CHG  3  31  -1  34  -1  37  -1
M  END
> <Source_Id>
32638

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Anazolene sodium (USAN/INN)"

> <Canonical_Smiles>
Cc1cc(cc2cc(cc(N=Nc3ccc(Nc4ccccc4)c5c(cccc35)S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
39616

> <Molecular_Formula>
C27H18N3O9S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
624.018873

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 11  1  0
 10 12  1  0
  1 15  1  0
 13 15  1  0
  3 16  2  0
  4 16  1  0
  9 16  1  0
  5 17  2  0
 13 17  1  0
 10 18  1  0
 14 18  2  0
 17 18  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
 14 20  1  0
 19 21  1  0
 11 22  1  0
 12 22  1  0
 15 22  1  0
  2 23  1  0
 20 23  1  0
M  END
> <Source_Id>
32643

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Anilopam hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc2CC(C)N(CCc3ccc(N)cc3)CCc2c1

> <MMDid>
39617

> <Molecular_Formula>
C20H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.204513

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  2  0
  3 15  1  0
  7 15  1  0
 13 15  2  0
  8 16  2  0
 11 16  1  0
  9 17  2  0
 14 17  1  0
 16 17  1  0
 12 18  1  0
 14 18  2  0
 10 19  2  0
 13 19  1  0
 20 21  2  0
 18 22  1  0
 20 22  1  0
  2 23  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
32657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aptiganel hydrochloride (USAN)"

> <Canonical_Smiles>
CCc1cccc(c1)N(C)C(=N)Nc2ccc3ccccc3c2

> <MMDid>
39618

> <Molecular_Formula>
C20H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.173547

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  2 10  1  0
  3 13  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
 11 14  2  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 14 18  1  0
 10 19  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  1
M  END
> <Source_Id>
32660

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Arbutamine hydrochloride (USAN)"

> <Canonical_Smiles>
O[C@H](CNCCCCc1ccc(O)cc1)c2ccc(O)c(O)c2

> <MMDid>
39619

> <Molecular_Formula>
C18H23NO4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.162709

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  8  1  0
  6  9  2  0
 10 12  1  0
 11 13  2  0
  7 14  2  0
  3 15  1  0
  4 16  1  0
 17 18  1  0
  5 20  2  0
  6 20  1  0
  7 21  1  0
 19 21  2  0
  8 22  2  0
  9 22  1  0
 10 23  2  0
 11 23  1  0
 12 24  2  0
 13 24  1  0
 14 25  1  0
 19 26  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 27 28  2  0
 15 29  1  0
 16 29  1  0
 17 29  1  0
 21 30  1  0
  1 31  1  0
 22 31  1  0
 18 32  1  0
 23 32  1  0
 24 33  1  0
 27 33  1  0
 26 34  1  0
 28 34  1  0
M  END
> <Source_Id>
32671

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Arzoxifene hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)cc4

> <MMDid>
39620

> <Molecular_Formula>
C28H29NO4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.18173

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  4  8  1  0
  9 11  1  0
 10 12  1  0
  6 16  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 17  2  0
 13 18  1  0
 14 18  2  0
  7 19  1  0
 15 19  2  0
  5 20  1  0
 20 21  2  0
 18 22  1  0
  3 23  1  0
 20 23  1  0
  8 24  2  0
 21 24  1  0
  9 25  1  0
 10 25  1  0
 21 25  1  0
 11 26  1  0
 12 26  1  0
 22 26  1  0
 22 27  2  0
  2 28  1  0
 19 28  1  0
M  END
> <Source_Id>
32676

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atevirdine mesylate (USAN)"

> <Canonical_Smiles>
CCNc1cccnc1N2CCN(CC2)C(=O)C3=Cc4cc(OC)ccc4C3

> <MMDid>
39621

> <Molecular_Formula>
C22H26N4O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.205576

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  1  0
  9 17  1  0
  9 18  1  0
 16 19  1  0
 10 21  1  0
 11 21  1  0
 12 21  1  0
 13 21  1  0
 14 22  1  0
 15 22  1  0
 16 22  1  0
 20 22  1  0
  7 23  1  0
  8 23  1  0
 17 23  1  0
 18 24  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
32678

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atiprimod dihydrochloride (USAN)"

> <Canonical_Smiles>
CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1

> <MMDid>
39622

> <Molecular_Formula>
C22H44N2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.350448

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
  6 14  1  0
  7 15  1  0
  8 20  2  0
  9 20  1  0
 10 21  1  0
 16 21  2  0
 11 22  2  0
 12 22  1  0
 17 23  1  0
 23 21  1  1
 13 24  1  0
 16 25  1  0
 24 25  2  0
 18 26  1  0
 23 27  1  0
 28 20  1  1
 27 28  1  0
 27 29  1  1
 14 30  1  0
 15 30  1  0
 26 30  1  0
 17 31  1  0
 18 31  1  0
 28 31  1  0
 26 32  2  0
 29 33  2  0
 29 34  1  0
  3 35  1  0
 22 35  1  0
 19 36  1  0
 24 36  1  0
 19 37  1  0
 25 37  1  0
M  END
> <Source_Id>
32683

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atrasentan hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCN(CCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3

> <MMDid>
39623

> <Molecular_Formula>
C29H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.272988

$$$$

  SciTegic01210911002D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  7  8  2  0
  3 10  1  0
  9 11  1  0
 12 13  1  0
  7 16  1  0
 14 16  2  0
  4 17  1  0
 15 17  1  0
  5 18  2  0
 14 19  1  0
  6 20  2  0
 18 20  1  0
  8 21  1  0
 19 21  2  0
  9 22  1  0
 16 23  1  0
 11 24  1  0
 12 24  1  0
 15 24  1  0
 10 25  1  0
 13 25  1  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 22 26  1  0
 22 27  2  0
 20 28  1  0
 21 28  1  0
M  END
> <Source_Id>
32694

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azaclorzine hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1ccc2Sc3ccccc3N(C(=O)CCN4CCN5CCCC5C4)c2c1

> <MMDid>
39624

> <Molecular_Formula>
C22H24ClN3OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.13286071

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  6 15  1  0
  6 16  1  0
  7 18  2  0
 17 18  1  0
 11 19  1  0
 17 19  1  0
 20  8  1  1
 21  9  1  1
 20 21  1  0
 22 12  1  1
 20 22  1  0
 10 23  1  0
 24  1  1  1
 13 24  1  0
 18 24  1  0
 22 24  1  0
 25  2  1  1
 14 25  1  0
 21 25  1  0
 23 25  1  0
  3 26  1  0
  4 26  1  0
 15 26  1  0
  5 27  1  0
 16 27  1  0
 23 27  1  1
 19 28  1  1
M  END
> <Source_Id>
32696

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azacosterol hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCCN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

> <MMDid>
39625

> <Molecular_Formula>
C25H44N2O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.345363

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  2  0
  1 17  2  0
  2 17  1  0
  9 17  1  0
  3 18  2  0
  4 18  1  0
  5 19  2  0
  6 19  1  0
 13 20  1  0
 20 14  1  1
  7 21  2  0
  8 21  1  0
 22 10  1  1
 15 22  1  0
 18 23  1  0
 19 24  1  0
 11 25  1  0
 16 25  2  0
 12 26  1  0
 15 26  1  0
 16 26  1  0
 13 27  1  0
 22 27  1  0
 20 28  1  0
 22 28  1  0
 14 29  1  0
 21 29  1  0
M  END
> <Source_Id>
32697

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azalanstat dihydrochloride (USAN)"

> <Canonical_Smiles>
Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)cc1

> <MMDid>
39626

> <Molecular_Formula>
C22H24ClN3O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.12777571

$$$$

  SciTegic01210911002D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
  6 13  1  0
 14 15  1  0
 16 17  1  0
  8 20  2  0
  9 20  1  0
 19 20  1  0
 10 21  2  0
 14 21  1  0
 11 22  1  0
 15 22  1  0
 12 23  2  0
 18 23  1  0
 16 24  1  0
 18 24  2  0
 13 25  2  0
 21 25  1  0
 22 26  2  0
 23 26  1  0
  1 27  1  0
 17 27  1  0
 19 27  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
M  END
> <Source_Id>
32709

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azipramine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(CCc1cc2cccc3CCc4ccccc4n1c23)Cc5ccccc5

> <MMDid>
39627

> <Molecular_Formula>
C26H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.209598

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 10  2  0
  7 10  1  0
 10 11  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  1 20  1  0
  2 20  1  0
 13 20  1  0
  8 21  1  0
 18 21  2  0
 12 22  1  1
 14 22  2  0
 11 23  1  1
 19 23  2  0
  9 24  1  0
 18 24  1  0
 19 24  1  0
 13 25  1  0
 15 25  1  0
 16 25  1  0
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 16 32  1  1
 20 32  1  0
M  CHG  1  26  -1
M  END
> <Source_Id>
32710

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azlocillin sodium"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@H](N=C(O)N3CCN=C3O)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39628

> <Molecular_Formula>
C20H22N5O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
460.128532

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  8 10  1  0
  7 11  1  0
  6 12  1  0
  9 14  1  0
  5 15  1  0
 12 15  2  0
  6 16  2  0
 11 17  2  0
 13 17  1  0
  7 18  1  0
 13 18  1  0
 16 18  1  0
 11 19  1  0
 13 20  2  0
 10 21  1  0
 12 21  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
32712

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azumolene sodium (USAN)"

> <Canonical_Smiles>
[O-]C1=NC(=O)N(C1)\N=C\c2oc(cn2)c3ccc(Br)cc3

> <MMDid>
39629

> <Molecular_Formula>
C13H8BrN4O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
346.9774296

$$$$

  SciTegic01210911002D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 17 20  1  0
 22 21  1  1
 18 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 28  2  0
 23 29  1  0
 27 29  2  0
 19 30  1  0
 26 30  1  1
 27 30  1  0
 24 31  1  1
 25 32  1  1
 27 33  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 26 38  1  0
 34 39  1  0
 35 39  2  0
 36 39  1  0
 37 39  1  0
M  CHG  1  33  -1
M  END
> <Source_Id>
32714

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cytarabine ocfosphate hydrate (JAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
39630

> <Molecular_Formula>
C27H49N3O8P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
574.32518

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
  5 20  1  0
  1 23  1  0
  7 23  1  0
 13 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
M  CHG  1  20  -1
M  END
> <Source_Id>
32720

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Batabulin sodium (USAN)"

> <Canonical_Smiles>
COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F

> <MMDid>
39631

> <Molecular_Formula>
C13H6F6NO3S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
3

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.9967102

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 11  1  0
  4 12  1  0
 11 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
 10 16  1  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
  7 20  1  0
 17 20  2  0
  5 21  1  0
  6 21  1  0
  8 21  1  0
 11 22  2  0
 17 23  1  0
 12 24  1  0
 16 24  1  0
M  END
> <Source_Id>
32721

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Batanopride hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC(C)C(=O)C

> <MMDid>
39632

> <Molecular_Formula>
C17H26ClN3O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.16626971

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 12 13  1  0
  2 14  1  0
 10 14  1  0
  8 15  2  0
 11 16  1  0
  9 17  2  0
 15 17  1  0
 16 18  2  0
 15 19  1  0
 18 19  1  0
 14 20  2  0
 18 20  1  0
  3 21  1  0
  4 21  1  0
 12 22  1  0
 16 22  1  0
  5 23  1  0
 13 23  1  0
 21 23  1  0
 19 24  2  0
 21 25  1  0
 17 26  1  0
 20 26  1  0
M  END
> <Source_Id>
32724

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Becanthone hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CCNc1ccc(C)c2Sc3ccccc3C(=O)c12)C(C)(C)O

> <MMDid>
39633

> <Molecular_Formula>
C21H26N2O2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.171499

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  7  9  1  0
  8 10  2  0
  9 10  1  0
  6 12  1  0
 11 12  2  0
  7 13  2  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
  8 15  1  0
  3 16  1  0
 10 16  1  0
M  END
> <Source_Id>
32728

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bemarinone hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc2nc(O)nc(C)c2c1OC

> <MMDid>
39634

> <Molecular_Formula>
C11H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.084793

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
  3 15  1  0
 16 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  4 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
32732

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benapryzine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
39635

> <Molecular_Formula>
C21H27NO3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.199094

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  1  0
 10 14  1  0
  5 15  2  0
  6 16  2  0
  7 17  2  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
 19 11  1  1
 13 19  1  0
 20 12  1  1
 14 20  1  0
  9 21  1  0
 10 21  1  0
 13 22  1  1
 14 23  1  1
 11 24  1  0
 15 24  1  0
 12 25  1  0
 16 25  1  0
 17 26  1  0
 19 26  1  0
 18 27  1  0
 20 27  1  0
M  END
> <Source_Id>
32734

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bendacalol mesylate (USAN)"

> <Canonical_Smiles>
O[C@H](CNC[C@H](O)[C@H]1COc2ccccc2O1)[C@@H]3COc4ccccc4O3

> <MMDid>
39636

> <Molecular_Formula>
C20H23NO6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.152539

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  3 23  1  0
  4 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
32742

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzilonium bromide (USAN/INN)"

> <Canonical_Smiles>
CC[N+]1(CC)CCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
39637

> <Molecular_Formula>
C22H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
354.207468

$$$$

  SciTegic01210911002D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 10 13  1  0
  6 14  2  0
 13 14  1  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
  9 17  2  0
 15 17  1  0
 11 18  1  0
 12 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 12 19  1  0
M  END
> <Source_Id>
32743

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzoctamine hydrochloride (USAN)"

> <Canonical_Smiles>
CNCC12CCC(c3ccccc13)c4ccccc24

> <MMDid>
39638

> <Molecular_Formula>
C18H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.151749

$$$$

  SciTegic01210911002D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
 11 12  2  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 25 26  2  0
 23 28  2  0
 24 28  1  0
 25 29  1  0
 27 29  2  0
 26 30  1  0
 27 31  1  0
 30 31  2  0
 28 32  1  0
 30 33  1  0
 29 34  1  0
 32 34  2  0
 31 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
M  CHG  2  16  -1  17  -1
M  END
> <Source_Id>
32747

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzoylpas calcium (USAN)"

> <Canonical_Smiles>
OC(=O)c1ccc(cc1O)N=C(O)c2ccccc2.OC(=O)c3ccc(cc3[O-])N=C([O-])c4ccccc4

> <MMDid>
39639

> <Molecular_Formula>
C28H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
512.12087

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7 10  1  0
  8 11  2  0
  2 12  1  0
  9 13  2  0
  5 14  2  0
  9 14  1  0
  7 15  2  0
  8 15  1  0
  6 16  2  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 15 18  1  0
 13 19  1  0
 16 19  1  0
 18 19  1  0
M  END
> <Source_Id>
32751

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Besipirdine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCN(c1ccncc1)n2ccc3ccccc23

> <MMDid>
39640

> <Molecular_Formula>
C16H17N3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.142247

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 21  1  0
 15 21  2  0
 14 22  1  0
 16 22  2  0
 15 23  1  0
 17 23  2  0
 16 24  1  0
 18 24  2  0
 23 24  1  0
 17 25  1  0
 19 25  1  0
 18 26  1  0
 20 26  1  0
 21 27  1  0
 25 27  2  0
 22 28  1  0
 26 28  2  0
  9 29  1  0
 10 29  1  0
 19 29  1  0
 11 30  1  0
 12 30  1  0
 20 30  1  0
 27 31  1  0
 28 32  1  0
M  END
> <Source_Id>
32760

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bialamicol hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)Cc1cc(cc(CC=C)c1O)c2cc(CC=C)c(O)c(CN(CC)CC)c2

> <MMDid>
39641

> <Molecular_Formula>
C28H40N2O2

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.308978

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  4  9  1  0
  5 10  1  0
  7 11  2  0
  8 12  2  0
  6 13  1  0
  7 13  1  0
  7 14  1  0
  8 14  1  0
  8 15  1  0
M  END
> <Source_Id>
32762

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Biclodil hydrochloride (USAN)"

> <Canonical_Smiles>
OC(=N)NC(=N)Nc1c(Cl)cccc1Cl

> <MMDid>
39642

> <Molecular_Formula>
C8H8Cl2N4O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.00751642

$$$$

  SciTegic01210911002D

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  5 11  1  0
  6 12  1  0
 13 15  2  0
 14 16  2  0
  7 25  1  0
 13 25  1  0
 19 25  2  0
  8 26  1  0
 14 26  1  0
 20 26  2  0
  9 27  1  0
 17 27  2  0
 21 27  1  0
 10 28  1  0
 18 28  2  0
 22 28  1  0
 11 29  2  0
 17 29  1  0
 12 30  2  0
 18 30  1  0
 19 31  1  0
 29 31  1  0
 20 32  1  0
 30 32  1  0
 15 33  1  0
 31 33  2  0
 16 34  1  0
 32 34  2  0
 35 23  1  1
 36 24  1  1
 21 37  1  0
 22 38  1  0
 35 39  1  0
 36 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
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 23 47  1  0
 24 48  1  0
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 37 50  1  0
 38 51  2  0
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 40 54  1  1
 41 55  1  1
 42 56  1  1
 43 57  1  1
 44 58  1  1
 33 59  1  0
 45 59  1  1
 34 60  1  0
 46 60  1  1
 35 61  1  0
 45 61  1  0
 36 62  1  0
 46 62  1  0
M  CHG  2  50  -1  52  -1
M  END
> <Source_Id>
32764

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bimosiamose disodium (USAN)"

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](Oc2ccc(CCCCCCc3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(c3)c5cccc(CC(=O)[O-])c5)cc2c6cccc(CC(=O)[O-])c6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
39643

> <Molecular_Formula>
C46H52O16

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
860.324442

$$$$

  SciTegic01210911002D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  6  1  0
  5  7  1  0
  2  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  2  0
  5 13  2  0
 12 13  1  0
  4 14  2  0
 13 14  1  0
  6 15  1  0
  8 15  1  0
  7 16  2  0
 11 16  1  0
  9 17  1  0
 10 17  1  0
 14 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
 21 23  2  0
 21 24  1  0
 22 26  1  0
 25 27  1  0
 22 29  1  0
 28 30  1  0
 23 32  1  0
 31 32  2  0
 25 33  2  0
 32 33  1  0
 24 34  2  0
 33 34  1  0
 26 35  1  0
 28 35  1  0
 27 36  2  0
 31 36  1  0
 29 37  1  0
 30 37  1  0
 34 40  1  0
 37 40  1  0
 38 40  2  0
 39 40  2  0
M  END
> <Source_Id>
32765

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fasudil hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
O=S(=O)(N1CCCNCC1)c2cccc3cnccc23.O=S(=O)(N4CCCNCC4)c5cccc6cnccc56

> <MMDid>
39644

> <Molecular_Formula>
C28H34N6O4S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.208296

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 13 15  1  0
 14 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
 11 18  1  0
 12 19  1  0
  7 20  1  0
  8 20  1  0
 11 20  1  0
 12 20  1  0
  9 21  1  0
 13 21  1  0
 10 22  1  0
 18 22  1  0
 19 22  1  0
 18 23  2  0
 19 24  2  0
 14 25  1  0
 16 25  1  0
 15 26  1  0
 17 26  1  0
M  END
> <Source_Id>
32769

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Binospirone mesylate (USAN)"

> <Canonical_Smiles>
O=C1CC2(CCCC2)CC(=O)N1CCNCC3COc4ccccc4O3

> <MMDid>
39645

> <Molecular_Formula>
C20H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.189258

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 11  2  0
  9 11  1  0
  6 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 17  1  0
M  END
> <Source_Id>
32770

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bipenamol hydrochloride (USAN)"

> <Canonical_Smiles>
NCc1ccccc1Sc2ccccc2CO

> <MMDid>
39646

> <Molecular_Formula>
C14H15NOS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.087435

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  1  0
 15 16  1  0
 12 17  2  0
 16 18  2  0
 17 18  1  0
 17 19  1  0
  3 20  1  0
  4 20  1  0
 13 20  1  0
 18 21  1  0
 19 22  2  0
 14 23  1  0
 19 23  1  0
M  END
> <Source_Id>
32771

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Biphenamine hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCOC(=O)c1cccc(c1O)c2ccccc2

> <MMDid>
39647

> <Molecular_Formula>
C19H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.167794

$$$$

  SciTegic01210911002D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  1  5  2  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 11 12  1  0
  5 15  1  0
  6 16  1  0
 15 16  1  0
  7 17  2  0
  8 18  2  0
 17 18  1  0
 13 19  1  0
 15 19  2  0
 17 19  1  0
 14 20  1  0
 16 20  2  0
 18 20  1  0
  9 23  1  0
 21 23  2  0
 10 24  1  0
 21 24  1  0
 11 25  1  0
 22 25  2  0
 12 26  1  0
 22 26  1  0
 13 27  2  0
 14 28  2  0
 21 29  1  0
 27 29  1  0
 22 30  1  0
 28 30  1  0
M  END
> <Source_Id>
32773

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bisantrene hydrochloride (USAN)"

> <Canonical_Smiles>
C1CN=C(N\N=C/c2c3ccccc3c(\C=N/NC4=NCCN4)c5ccccc25)N1

> <MMDid>
39648

> <Molecular_Formula>
C22H22N8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.196742

$$$$

  SciTegic01210911002D

 46 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 17  1  1  1
 15 17  1  0
 18  2  1  1
 16 18  1  0
  5 19  1  0
 11 19  2  0
  6 20  1  0
 12 20  2  0
 11 21  1  0
 13 21  2  0
 12 22  1  0
 14 22  2  0
  7 23  2  0
  8 24  2  0
 13 25  1  0
 14 26  1  0
 19 27  1  0
 23 27  1  0
 25 27  2  0
 20 28  1  0
 24 28  1  0
 26 28  2  0
 23 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  1  0
  9 33  1  0
 15 33  1  0
 10 34  1  0
 16 34  1  0
 17 35  1  0
 29 35  1  0
 31 35  1  0
 18 36  1  0
 30 36  1  0
 32 36  1  0
 21 37  1  0
 22 38  1  0
 29 39  2  0
 30 40  2  0
 31 41  2  0
 32 42  2  0
 37 43  2  0
 37 44  2  0
 38 45  2  0
 38 46  2  0
M  END
> <Source_Id>
32774

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bisnafide dimesylate (USAN)"

> <Canonical_Smiles>
C[C@@H](CNCCNC[C@H](C)N1C(=O)c2cccc3cc(cc(C1=O)c23)N(=O)=O)N4C(=O)c5cccc6cc(cc(C4=O)c56)N(=O)=O

> <MMDid>
39649

> <Molecular_Formula>
C32H28N6O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.196864

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  5  2  0
  3  5  1  0
  2  6  2  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
  9 19  1  0
 10 19  1  0
M  CHG  2  17  -1  18  -1
M  END
> <Source_Id>
32777

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bithionolate sodium (USAN)"

> <Canonical_Smiles>
[O-]c1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2[O-]

> <MMDid>
39650

> <Molecular_Formula>
C12H4Cl4O2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
351.86751384

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  2  0
  1 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  1  0
 12 16  2  0
  4 17  2  0
 14 17  1  0
 12 18  1  0
  5 19  2  0
 17 19  1  0
 11 20  1  0
 18 20  2  0
 13 21  2  0
 18 21  1  0
 13 22  1  0
 15 22  1  0
 21 23  1  0
 16 24  1  0
 19 25  1  0
 20 26  1  0
 22 26  2  0
 23 27  2  0
 23 28  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
32787

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Brequinar sodium (USAN)"

> <Canonical_Smiles>
Cc1c(C(=O)[O-])c2cc(F)ccc2nc1c3ccc(cc3)c4ccccc4F

> <MMDid>
39651

> <Molecular_Formula>
C23H14F2NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
374.0987114

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 15  2  1  1
 13 15  1  0
  7 16  2  0
  9 17  1  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
 14 19  1  0
 16 21  1  0
 22 23  2  0
 10 24  1  0
 11 24  1  0
 13 24  1  0
  4 25  1  0
 20 25  1  0
 22 25  1  0
 12 26  1  0
 20 26  1  0
 23 26  1  0
 17 27  1  1
 18 27  1  0
 19 27  1  0
 19 28  2  0
 20 29  2  0
  3 30  1  0
 14 30  1  0
M  END
> <Source_Id>
32789

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Brifentanil hydrochloride (USAN)"

> <Canonical_Smiles>
CCN1N=NN(CCN2CC[C@H]([C@@H](C)C2)N(C(=O)COC)c3ccccc3F)C1=O

> <MMDid>
39652

> <Molecular_Formula>
C20H29FN6O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.2285172

$$$$

  SciTegic01210911002D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  3 12  2  0
  8 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  2  0
 21 22  2  0
 21 23  1  0
 24 26  1  0
 25 27  2  0
 24 29  2  0
 25 29  1  0
 22 30  1  0
 28 30  1  0
 26 31  2  0
 27 31  1  0
 23 32  2  0
 28 33  1  0
 30 34  2  0
 32 34  1  0
 29 35  1  0
 32 35  1  0
 31 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  1  0
 35 40  2  0
M  CHG  2  19  -1  39  -1
M  END
> <Source_Id>
32794

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bromfenac sodium hydrate (JAN)"

> <Canonical_Smiles>
Nc1c(CC(=O)[O-])cccc1C(=O)c2ccc(Br)cc2.Nc3c(CC(=O)[O-])cccc3C(=O)c4ccc(Br)cc4

> <MMDid>
39653

> <Molecular_Formula>
C30H22Br2N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
663.9833652

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 16  2  0
 12 16  1  0
 11 17  1  0
 13 17  2  0
 14 18  1  0
 15 18  1  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 19 20  1  0
 10 21  2  0
 16 21  1  0
  1 22  1  0
  2 22  1  0
 11 22  1  0
 12 23  3  0
 13 24  1  0
 20 24  1  0
 14 25  1  0
 22 25  1  0
 18 26  1  0
 15 27  1  0
 21 27  1  0
M  END
> <Source_Id>
32801

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bucindolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc3ccccc3C#N

> <MMDid>
39654

> <Molecular_Formula>
C22H25N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.194677

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
  8 18  1  0
  9 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  2  0
 21 22  1  0
 16 23  2  0
 21 23  1  0
 17 24  2  0
 22 24  1  0
 23 25  1  0
 25 26  2  0
 18 27  1  0
 19 27  1  0
 25 27  1  0
 20 28  1  0
 24 28  1  0
M  END
> <Source_Id>
32805

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bunamidine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12

> <MMDid>
39655

> <Molecular_Formula>
C25H38N2O

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.298413

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
 10 12  1  0
 11 12  1  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 10 18  1  0
 17 18  1  0
 12 19  1  0
 15 20  2  0
 11 21  1  0
 16 21  1  0
M  END
> <Source_Id>
32807

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bunolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12

> <MMDid>
39656

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  4 11  1  0
  8 11  2  0
  5 12  2  0
  8 12  1  0
  9 13  1  0
 11 13  1  0
 10 14  1  0
 12 16  1  0
 14 16  2  0
 13 17  1  0
 15 17  2  0
  6 18  1  0
  9 18  1  0
 15 18  1  0
 14 19  1  0
  7 20  1  0
 15 20  1  0
M  END
> <Source_Id>
32815

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butamisole hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)C(=Nc1cccc(c1)C2CN3CCSC3=N2)O

> <MMDid>
39657

> <Molecular_Formula>
C15H19N3OS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
289.124883

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  5 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  CHG  4   7  -1   9  -1  10  -1  11  -1
M  END
> <Source_Id>
32817

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butedronate tetrasodium (USAN)"

> <Canonical_Smiles>
OP(=O)(O)C(C(CC(=O)[O-])C(=O)[O-])P(=O)([O-])[O-]

> <MMDid>
39658

> <Molecular_Formula>
C5H6O10P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
287.941428

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  9 12  2  0
 13 15  1  0
 14 16  2  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
 10 20  2  0
 11 21  1  0
  6 23  1  0
 22 23  1  0
 13 24  2  0
 14 24  1  0
 12 25  1  0
 22 25  2  0
 15 26  2  0
 16 26  1  0
 23 27  2  0
 24 28  1  0
 27 28  1  0
 17 29  1  0
 18 29  1  0
 19 29  1  0
 20 30  1  0
 25 30  1  0
 27 30  1  0
 28 31  2  0
 21 32  1  0
 26 32  1  0
M  END
> <Source_Id>
32824

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butoprozine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CC)cc3ccccn23

> <MMDid>
39659

> <Molecular_Formula>
C28H38N2O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
434.293328

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  2  0
  1 10  1  0
  7 11  1  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 12 13  2  0
 10 14  1  0
 12 14  1  0
  2 15  1  0
  3 15  1  0
  4 15  1  0
 10 16  1  0
 15 16  1  0
 14 17  1  0
  5 18  1  0
 11 18  1  0
  6 19  1  0
 13 19  1  0
M  END
> <Source_Id>
32826

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Butoxamine hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(OC)c(c1)C(O)C(C)NC(C)(C)C

> <MMDid>
39660

> <Molecular_Formula>
C15H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.183444

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1 10  1  0
  2 11  1  0
 10 11  2  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 12 13  1  0
  8 14  1  0
  9 14  2  0
 10 14  1  0
 13 15  2  0
  9 16  1  0
 11 16  1  0
M  CHG  1  14   1
M  END
> <Source_Id>
32829

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alagebrium chloride (USAN)"

> <Canonical_Smiles>
Cc1sc[n+](CC(=O)c2ccccc2)c1C

> <MMDid>
39661

> <Molecular_Formula>
C13H14NOS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
232.080159

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
  5 17  2  0
  6 18  2  0
  7 19  2  0
 17 19  1  0
  8 20  2  0
 18 20  1  0
  9 21  1  0
 17 22  1  0
 18 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 22 25  2  0
 19 26  1  0
 20 26  1  0
 13 27  1  0
 14 27  1  0
 15 27  1  0
 21 28  2  0
 16 29  1  0
 21 29  1  0
M  END
> <Source_Id>
32831

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amustaline dihydrochloride (USAN)"

> <Canonical_Smiles>
ClCCN(CCCl)CCOC(=O)CCN=C1c2ccccc2Nc3ccccc13

> <MMDid>
39662

> <Molecular_Formula>
C22H25Cl2N3O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.13238242

$$$$

  SciTegic01210911002D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  2 14  1  0
  3 14  1  0
  9 15  1  0
  7 16  2  0
 15 16  1  0
 12 17  1  0
 15 17  2  0
 13 18  1  0
 11 19  1  0
 18 19  2  0
  8 20  2  0
 16 20  1  0
 11 21  2  0
 17 22  1  0
 21 22  1  0
 18 23  1  0
  4 25  1  0
 19 25  1  0
 24 25  1  0
 10 26  1  0
 14 26  1  0
 20 27  1  0
 22 27  2  0
 12 28  1  0
 21 28  1  0
 23 28  1  0
 23 29  2  0
 24 30  2  0
 25 31  1  1
 13 32  1  0
 24 32  1  0
M  END
> <Source_Id>
32843

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Belotecan hydrochloride (USAN)"

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCNC(C)C)c5ccccc5nc34)C2=O

> <MMDid>
39663

> <Molecular_Formula>
C25H27N3O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.200157

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  5  2  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  8 10  1  0
  7 11  2  0
  7 12  1  0
 11 13  1  0
 12 14  2  0
 13 14  1  0
  8 15  2  0
  9 16  1  0
  9 17  2  0
M  END
> <Source_Id>
32846

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acitazanolast hydrate (JAN)"

> <Canonical_Smiles>
OC(=O)C(=O)Nc1cccc(c1)c2nn[nH]n2

> <MMDid>
39664

> <Molecular_Formula>
C9H7N5O3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.05489

$$$$

  SciTegic01210911002D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  2  0
  5  8  1  0
  7  9  1  0
  7 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  7 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 19 23  1  0
 21 23  1  0
 22 23  2  0
 21 24  1  0
 20 25  2  0
 22 25  1  0
 24 26  1  0
 24 33  1  0
 27 33  1  0
 28 33  1  0
 29 33  2  0
 24 34  1  0
 30 34  1  0
 31 34  1  0
 32 34  2  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
32847

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium risedronate hydrate (JAN)"

> <Canonical_Smiles>
OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O.OC(Cc2cccnc2)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
39665

> <Molecular_Formula>
C14H20N2O14P4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
563.985408

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  4 10  1  0
  3 11  1  0
  4 11  1  0
M  CHG  2   7  -1   8  -1
M  END
> <Source_Id>
32850

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium borate (JP15/NF)"

> <Canonical_Smiles>
[O-]B(OB=O)OB([O-])OB=O

> <MMDid>
39666

> <Molecular_Formula>
B4O7

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
4

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
152.015055

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  0
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  CHG  4  75   1  77  -1  78  -1  79  -1
M  END
> <Source_Id>
32851

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mecobalamin (JP15/USAN)"

> <Canonical_Smiles>
CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)[O-])C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)[O-])C(C)(C)[C@H]3CCC(=N)[O-])C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]
6CO)[n+]7c[nH]c8cc(C)c(C)cc78

> <MMDid>
39667

> <Molecular_Formula>
C62H88N13O14P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1269.630036

$$$$

  SciTegic01210911002D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  2  0
  8 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 21 22  2  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 22 27  1  0
 24 29  1  0
 28 29  2  0
 25 30  2  0
 28 30  1  0
 26 31  2  0
 27 32  2  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 30 38  1  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 41 42  2  0
 43 44  2  0
 43 45  1  0
 41 46  1  0
 42 47  1  0
 44 49  1  0
 48 49  2  0
 45 50  2  0
 48 50  1  0
 46 51  2  0
 47 52  2  0
 51 52  1  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
 50 58  1  0
 52 58  1  0
 53 59  2  0
 53 60  1  0
M  CHG  3  20  -1  40  -1  60  -1
M  END
> <Source_Id>
32855

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flufenamate aluminum (JAN)"

> <Canonical_Smiles>
[O-]C(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F.[O-]C(=O)c3ccccc3Nc4cccc(c4)C(F)(F)F.[O-]C(=O)c5ccccc5Nc6cccc(c6)C(F)(F)F

> <MMDid>
39668

> <Molecular_Formula>
C42H27F9N3O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
6

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
840.1739688

$$$$

  SciTegic01210911002D

 64 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  7  1  0
  8  9  1  0
  1 10  1  0
  2 10  1  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  1
  9 16  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 24 25  1  0
 17 26  1  0
 18 26  1  0
 22 26  1  0
 24 26  1  0
 21 27  1  0
 25 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  1
 25 32  1  0
 35 36  1  0
 35 37  1  0
 36 39  1  0
 40 41  1  0
 33 42  1  0
 34 42  1  0
 38 42  1  0
 40 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 39 45  2  0
 39 46  1  0
 40 47  1  1
 41 48  1  0
 51 52  1  0
 51 53  1  0
 52 55  1  0
 56 57  1  0
 49 58  1  0
 50 58  1  0
 54 58  1  0
 56 58  1  0
 53 59  1  0
 57 59  2  0
 54 60  1  0
 55 61  2  0
 55 62  1  0
 56 63  1  1
 57 64  1  0
M  CHG  4  14  -1  16  -1  30  -1  32  -1
M  END
> <Source_Id>
32856

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium hopantenate hydrate (JAN)"

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)[O-])[O-].CC(C)(CO)[C@H](O)C(=NCCCC(=O)[O-])[O-]

> <MMDid>
39669

> <Molecular_Formula>
C40H72N4O20

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
928.4718

$$$$

  SciTegic01210911002D

 93 96  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  5 17  1  0
  6 18  1  0
  1 29  1  0
  2 29  1  0
 19 29  1  0
 11 30  2  0
 12 30  1  0
 20 30  1  0
 21 31  1  0
 23 31  2  0
 22 32  1  0
 24 32  2  0
 13 33  2  0
 14 33  1  0
  7 34  2  0
 31 34  1  0
  8 35  2  0
 34 35  1  0
 15 36  1  0
  9 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 27 42  1  0
 10 43  1  0
 25 44  1  0
 16 45  1  0
 26 46  1  0
 39 47  1  0
 36 48  1  0
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 41 51  1  0
 42 52  1  0
 43 53  1  0
 37 54  1  0
 44 56  2  0
 55 57  2  0
 55 58  1  0
 24 59  1  0
 28 59  2  0
 17 60  1  0
 55 60  1  0
 23 61  1  0
 35 61  1  0
 25 62  1  0
 53 62  2  0
 26 63  1  0
 47 63  2  0
 28 64  1  0
 32 64  1  0
 36 65  1  0
 45 65  2  0
 38 66  1  0
 46 66  2  0
 37 67  1  0
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 39 68  1  0
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 40 69  1  0
 51 69  2  0
 41 70  1  0
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 42 71  1  0
 50 71  2  0
 18 72  1  0
 43 72  1  0
 54 72  1  0
 27 73  1  0
 33 74  1  0
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 46 77  1  0
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 48 79  1  0
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 54 85  2  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
M  END
> <Source_Id>
32861

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gonadorelin diacetate (JP15)"

> <Canonical_Smiles>
CC(C)CC(N=C(O)CN=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NCC(=N)O)O)O.CC(=O)O.CC(=O)O

> <MMDid>
39670

> <Molecular_Formula>
C59H83N17O17

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
17

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1301.615288

$$$$

  SciTegic01210911002D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 22 24  2  0
 23 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
  4 32  1  0
 29 32  2  0
  5 33  1  0
 30 33  2  0
  6 34  1  0
 31 34  2  0
 22 35  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 35 38  2  0
 26 39  1  0
 32 39  1  0
 36 39  2  0
 27 40  1  0
 33 40  1  0
 37 40  2  0
 28 41  1  0
 34 41  1  0
 38 41  1  0
 29 42  1  0
 36 42  1  0
 30 43  1  0
 37 43  1  0
 31 44  1  0
 38 44  1  0
M  CHG  2  39   1  40   1
M  END
> <Source_Id>
32862

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Platonin (JAN)"

> <Canonical_Smiles>
CCCCCCCN1C(=CSC1=C(C=Cc2scc(C)[n+]2CCCCCCC)C=Cc3scc(C)[n+]3CCCCCCC)C

> <MMDid>
39671

> <Molecular_Formula>
C38H61N3S3

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
655.403858

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
 10 11  2  0
 10 12  1  0
  6 13  2  0
 10 14  1  0
 13 14  1  0
  1 15  1  0
  4 15  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
M  END
> <Source_Id>
32865

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Adrenochrome monoaminoguanidine mesilate hydrate (JAN)"

> <Canonical_Smiles>
CN1CC(O)C2=C\C(=N\NC(=N)N)\C(=O)C=C12

> <MMDid>
39672

> <Molecular_Formula>
C10H13N5O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.106925

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  4  6  1  0
  3  7  1  0
  6  7  2  0
  5  8  2  0
  7  8  1  0
  2  9  2  0
  5  9  1  0
  3 10  2  0
  8 11  1  0
  4 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
32870

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pyridoxal calcium phosphate (JAN)"

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)[O-])c(C=O)c1[O-]

> <MMDid>
39673

> <Molecular_Formula>
C8H8NO6P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
245.007828

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
  1  2  2  0
  1  3  2  0
M  CHG  2   2  -1   3  -1
M  END
> <Source_Id>
32872

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium carbimide (INN)"

> <Canonical_Smiles>
[N-]=C=[N-]

> <MMDid>
39674

> <Molecular_Formula>
CN2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
40.00505

$$$$

  SciTegic01210911002D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3 12  1  0
  4 13  1  0
  9 14  2  0
 10 14  1  0
  7 15  1  0
 12 15  2  0
 14 16  1  0
 16 19  2  0
  9 20  1  0
 13 20  2  0
 13 21  1  0
 16 21  1  0
 10 22  1  0
 11 22  1  0
 12 22  1  0
 11 23  2  0
 17 24  2  0
 18 25  2  0
  5 26  1  0
 17 26  1  0
  6 27  1  0
 18 27  1  0
  8 28  1  0
 17 28  1  0
 15 29  1  0
 18 29  1  0
M  END
> <Source_Id>
32874

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetotiamine hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CCOC(=O)OCC\C(=C(\C)/N(CC1=CN=C(C)NC1=N)C=O)\SC(=O)OCC

> <MMDid>
39675

> <Molecular_Formula>
C18H26N4O6S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
426.157307

$$$$

  SciTegic01210911002D

 50 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  5 13  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 10 15  2  0
 12 15  1  0
  7 16  1  0
 14 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
 17 20  2  0
  6 21  1  0
 10 21  1  0
 16 21  2  0
  1 22  1  0
 17 22  1  0
  2 23  1  0
 20 23  1  0
 11 24  1  0
 18 24  1  0
 11 25  1  0
 19 25  1  0
 28 29  2  0
 30 31  1  0
 28 37  1  0
 32 37  2  0
 30 38  1  0
 33 38  2  0
 34 39  2  0
 38 39  1  0
 35 40  2  0
 37 40  1  0
 32 41  1  0
 39 41  1  0
 29 42  1  0
 33 43  1  0
 34 44  1  0
 43 44  2  0
 40 45  1  0
 42 45  2  0
 31 46  1  0
 35 46  1  0
 41 46  2  0
 26 47  1  0
 42 47  1  0
 27 48  1  0
 45 48  1  0
 36 49  1  0
 43 49  1  0
 36 50  1  0
 44 50  1  0
M  CHG  2  21   1  46   1
M  END
> <Source_Id>
32875

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Berberine sulfate hydrate (JAN)"

> <Canonical_Smiles>
COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC.COc6ccc7cc8c9cc%10OCOc%10cc9CC[n+]8cc7c6OC

> <MMDid>
39676

> <Molecular_Formula>
C40H36N2O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
672.248266

$$$$

  SciTegic01210911002D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 26 32  1  1
 27 33  1  1
 28 34  1  1
 29 35  1  1
 30 36  2  0
 30 37  1  0
M  CHG  2  22  -1  37  -1
M  END
> <Source_Id>
32876

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium glubionate (USAN/INN)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
39677

> <Molecular_Formula>
C18H32O19

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
552.152687

$$$$

  SciTegic01210911002D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 27  1  0
 28 26  1  1
 28 29  1  0
 29 30  1  0
 31 32  1  0
 30 33  1  0
 27 34  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 32 43  1  1
 33 44  1  1
 35 45  2  0
 35 46  1  0
 28 47  1  0
 36 47  1  0
 34 48  1  1
 36 48  1  1
M  CHG  2  22  -1  46  -1
M  END
> <Source_Id>
32877

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium lactobionate (USP)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)[O-].OC[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
39678

> <Molecular_Formula>
C24H42O24

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
714.205512

$$$$

  SciTegic01210911002D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  3  1  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
 10 11  1  0
  9 12  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
M  CHG  2   8  -1  16  -1
M  END
> <Source_Id>
32878

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium levulinate (USP)"

> <Canonical_Smiles>
CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-]

> <MMDid>
39679

> <Molecular_Formula>
C10H14O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
230.077942

$$$$

  SciTegic01210911002D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 18 19  1  0
 18 21  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 19 25  1  0
 23 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  0
 23 30  1  0
M  CHG  2  13  -1  15  -1
M  END
> <Source_Id>
32880

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium pantothenate, racemic (USP)"

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=NCCC(=O)O)O.CC(C)(CO)C(O)C(=NCCC(=O)[O-])[O-]

> <MMDid>
39680

> <Molecular_Formula>
C18H32N2O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
436.2046

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
M  CHG  2  12  -1  14  -1
M  END
> <Source_Id>
32884

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium saccharate (USP)"

> <Canonical_Smiles>
O[C@H]([C@@H](O)[C@H](O)C(=O)[O-])[C@@H](O)C(=O)[O-]

> <MMDid>
39681

> <Molecular_Formula>
C6H8O8

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
208.020822

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 Si  0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
M  CHG  4   1  -1   2  -1   3  -1   4  -1
M  END
> <Source_Id>
32885

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium silicate (NF)"

> <Canonical_Smiles>
[O-][Si]([O-])([O-])[O-]

> <MMDid>
39682

> <Molecular_Formula>
O4Si

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
91.954391

$$$$

  SciTegic01210911002D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
  1 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 11 19  1  0
  5 20  1  0
  7 20  1  0
 12 20  1  0
  8 21  1  0
  9 21  1  0
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 35 37  1  0
 29 42  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 30 46  1  0
 31 46  1  0
 38 46  1  0
 32 47  1  0
 34 47  1  0
 39 47  1  0
 33 48  1  0
 35 48  1  0
 40 48  1  0
 36 49  1  0
 37 49  1  0
 41 49  1  0
 42 50  1  0
 43 51  2  0
 43 52  1  0
 44 53  2  0
 44 54  1  0
 45 55  2  0
 45 56  1  0
M  CHG  6  24  -1  26  -1  28  -1  52  -1  54  -1  56  -1
M  END
> <Source_Id>
32890

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calteridol calcium (USAN)"

> <Canonical_Smiles>
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.CC(O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2

> <MMDid>
39683

> <Molecular_Formula>
C34H58N8O14

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
8

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
802.403958

$$$$

  SciTegic01210911002D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  4  1  1
  2  6  1  0
  7  3  1  1
  5  8  1  0
  6  9  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
  3 14  1  0
  5 14  1  0
  4 15  1  0
  6 16  1  1
  8 17  1  1
  9 18  1  1
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  1 22  1  0
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 28 27  1  1
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 33 42  1  1
 34 43  1  1
 35 44  1  1
 24 45  1  0
 36 45  1  1
 30 46  1  0
 36 46  1  0
M  END
> <Source_Id>
32895

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Camiglibose (USAN)"

> <Canonical_Smiles>
CO[C@@H]1O[C@@H](CN2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.CO[C@@H]3O[C@@H](CN4C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O

> <MMDid>
39684

> <Molecular_Formula>
C26H50N2O18

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
678.305868

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  4  5  2  0
  3  6  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  4 16  1  0
 12 16  2  0
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  6 31  1  0
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  8 31  1  0
 23 32  1  0
 10 33  1  0
 11 33  1  0
  9 34  1  0
 22 34  1  0
M  END
> <Source_Id>
32897

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Canertinib dihydrochloride (USAN)"

> <Canonical_Smiles>
OC(=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN4CCOCC4)C=C

> <MMDid>
39685

> <Molecular_Formula>
C24H25ClFN5O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.16299591

$$$$

  SciTegic01210911002D

 47 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  1  0
  4 19  2  0
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  6 20  1  0
 21 18  1  1
  7 22  1  0
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 23 26  1  0
  8 27  1  0
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 45 46  1  0
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 43 47  2  0
 44 47  2  0
M  END
> <Source_Id>
32898

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Canfosfamide hydrochloride (USAN)"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=N[C@H](C(=O)O)c1ccccc1)O)O)C(=O)O

> <MMDid>
39686

> <Molecular_Formula>
C26H40Cl4N5O10PS

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.09876384

$$$$

  SciTegic01210911002D

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 32 38  1  1
 33 39  1  1
 34 40  1  1
 35 41  1  1
M  CHG  3  22  -1  24  -1  26  -1
M  END
> <Source_Id>
32899

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meglumine gadoterate (JAN)"

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1

> <MMDid>
39687

> <Molecular_Formula>
C23H42N5O13

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
596.276268

$$$$

  SciTegic01210911002D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  8  6  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  2 16  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
  3 23  1  0
 12 23  1  0
  7 24  2  0
  9 24  1  0
 12 25  1  0
 15 25  2  0
 13 26  2  0
 15 26  1  0
  7 27  1  0
 13 27  1  0
 14 27  1  1
 10 28  1  1
 11 29  1  1
  6 37  1  0
  8 38  1  0
 14 38  1  0
 17 40  1  0
 30 40  1  0
 31 40  1  0
 32 40  2  0
 17 41  1  0
 33 41  1  0
 34 41  2  0
 39 41  1  0
 35 42  1  0
 36 42  2  0
 37 42  1  0
 39 42  1  0
  1 43  1  0
  5 43  1  0
  4 44  1  0
 15 44  1  0
M  CHG  4  30  -1  31  -1  33  -1  35  -1
M  END
> <Source_Id>
32902

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cangrelor tetrasodium (USAN)"

> <Canonical_Smiles>
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@H]3O[C@@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@H](O)[C@@H]3O

> <MMDid>
39688

> <Molecular_Formula>
C17H21Cl2F3N5O12P3S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
12

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
770.91482202

$$$$

  SciTegic01210911002D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  2 10  1  0
  3 10  1  0
  4 11  1  0
  9 11  2  0
  6 12  1  0
  8 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  1  0
 13 14  1  0
  9 15  1  0
 14 15  2  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 21 29  1  0
 22 29  1  0
 23 30  1  0
 28 30  2  0
 25 31  1  0
 27 31  2  0
 29 31  1  0
 26 32  2  0
 30 32  1  0
 27 33  1  0
 32 33  1  0
 28 34  1  0
 33 34  2  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
 39 42  1  0
 43 44  2  0
 43 45  1  0
 40 48  1  0
 41 48  1  0
 42 49  1  0
 47 49  2  0
 44 50  1  0
 46 50  2  0
 48 50  1  0
 45 51  2  0
 49 51  1  0
 46 52  1  0
 51 52  1  0
 47 53  1  0
 52 53  2  0
 53 57  1  0
 54 57  1  0
 55 57  2  0
 56 57  2  0
M  CHG  3  16  -1  35  -1  54  -1
M  END
> <Source_Id>
32905

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Egualen sodium hydrate (JAN)"

> <Canonical_Smiles>
CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-].CCc3cc(c4cc(cccc34)C(C)C)S(=O)(=O)[O-].CCc5cc(c6cc(cccc56)C(C)C)S(=O)(=O)[O-]

> <MMDid>
39689

> <Molecular_Formula>
C45H51O9S3

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
831.267876

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 11  1  0
  9 12  1  0
 10 13  2  0
  7 14  1  0
 12 15  2  0
 13 15  1  0
 11 16  1  0
  8 17  1  0
 16 17  2  0
 14 18  2  0
 14 19  1  0
 16 20  1  0
  1 21  1  0
 12 21  1  0
  2 22  1  0
 13 22  1  0
  3 23  1  0
 15 23  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
32906

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Capobenate sodium (USAN)"

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=NCCCCCC(=O)[O-])O

> <MMDid>
39690

> <Molecular_Formula>
C16H22NO6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
324.144165

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
M  END
> <Source_Id>
32911

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Captamine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCS

> <MMDid>
39691

> <Molecular_Formula>
C4H11NS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.06122

$$$$

  SciTegic01210911002D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
M  CHG  2  12  -1  25  -1
M  END
> <Source_Id>
32917

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbaspirin calcium (USAN)"

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-].NC(=N)O

> <MMDid>
39692

> <Molecular_Formula>
C19H18N2O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
418.100135

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
  9 15  1  0
 11 16  1  1
  1 17  1  0
  2 17  1  0
 11 17  1  0
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  2  0
 16 25  1  0
 14 26  1  1
 17 26  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
32919

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbenicillin potassium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])C(C(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39693

> <Molecular_Formula>
C17H17N2O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
377.080185

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 20 21  1  0
 22 23  1  0
 14 24  2  0
 15 24  1  0
 20 24  1  0
 16 25  2  0
 17 25  1  0
 18 26  2  0
 19 26  1  0
 25 28  1  0
 26 28  1  0
 27 28  1  0
  2 29  1  0
 21 29  1  0
 22 29  1  0
  3 30  1  0
 23 30  1  0
 27 30  1  0
 27 31  2  0
  4 32  1  0
 28 32  1  0
M  END
> <Source_Id>
32920

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbiphene hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
39694

> <Molecular_Formula>
C28H34N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.262028

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  9 10  2  0
  7 11  1  0
  8 11  1  0
  1 13  1  0
  2 13  1  0
  3 13  1  0
 12 14  2  0
  7 15  1  0
 13 15  1  0
  9 16  1  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END
> <Source_Id>
32923

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbuterol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(NC(=N)O)c1

> <MMDid>
39695

> <Molecular_Formula>
C13H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.158292

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  1  7  1  0
  2  7  1  0
  4  8  1  0
  6  8  2  0
  5  9  1  0
  7  9  1  0
  6 10  1  0
  9 10  2  0
  8 11  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 12 15  1  0
 11 16  1  0
  3 19  1  0
 10 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
32925

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cariporide mesylate (USAN)"

> <Canonical_Smiles>
CC(C)c1ccc(cc1S(=O)(=O)C)C(=NC(=N)N)O

> <MMDid>
39696

> <Molecular_Formula>
C12H17N3O3S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.099063

$$$$

  SciTegic01210911002D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  9  1  1  1
  2 10  1  0
  4 11  1  0
  7 12  1  0
  6 13  1  0
  5 14  2  0
  8 15  1  0
  6 16  1  0
 11 17  2  0
 14 17  1  0
 12 18  1  0
 15 18  1  0
 19 20  2  0
  9 21  1  0
 13 21  1  0
 11 22  1  0
 19 22  1  0
 12 23  2  0
 19 23  1  0
 17 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
  7 26  1  0
  8 26  1  0
 10 26  1  0
 13 27  1  1
 10 28  2  0
 14 29  1  0
 21 30  1  1
 22 31  2  0
 23 32  1  0
 24 33  2  0
 25 34  1  0
 26 35  1  1
  9 36  1  0
 16 36  1  0
 15 37  1  1
 16 37  1  1
M  END
> <Source_Id>
32932

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carubicin hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@H]1O[C@@H](C[C@@H](N)[C@H]1O)O[C@@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C

> <MMDid>
39697

> <Molecular_Formula>
C26H27NO10

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.163499

$$$$

  SciTegic01210911002D

 70 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  4  5  2  0
  2  7  1  0
  3  8  1  0
  6  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 13 14  1  0
 15 17  1  0
 16 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
  9 20  1  0
 10 21  2  0
 11 22  2  0
 21 22  1  0
 12 23  2  0
 18 24  1  0
 20 24  2  0
 23 24  1  0
 13 25  1  0
 15 25  1  0
 19 26  1  0
 20 26  1  0
 17 27  1  0
  1 28  1  0
 21 28  1  0
 14 29  1  0
 22 29  1  0
 16 30  1  0
 23 30  1  0
 32 33  2  0
 34 35  2  0
 32 37  1  0
 33 38  1  0
 36 39  2  0
 34 40  1  0
 35 41  1  0
 36 42  1  0
 43 44  1  0
 45 47  1  0
 46 47  1  0
 37 48  2  0
 38 49  2  0
 48 49  1  0
 39 50  1  0
 40 51  2  0
 41 52  2  0
 51 52  1  0
 42 53  2  0
 48 54  1  0
 50 54  2  0
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 43 55  1  0
 45 55  1  0
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 47 57  1  0
 31 58  1  0
 51 58  1  0
 44 59  1  0
 52 59  1  0
 46 60  1  0
 53 60  1  0
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 62 65  1  0
 63 65  1  0
 64 65  2  0
 66 70  1  0
 67 70  1  0
 68 70  1  0
 69 70  2  0
M  END
> <Source_Id>
32933

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carvedilol phosphate (USAN)"

> <Canonical_Smiles>
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23.COc5ccccc5OCCNCC(O)COc6cccc7[nH]c8ccccc8c67.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
39698

> <Molecular_Formula>
C48H58N4O16P2

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1008.33231

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  6 17  2  0
  7 17  1  1
 12 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 12 21  1  0
 20 21  1  0
  8 22  1  0
  9 22  1  0
 10 22  1  0
  6 23  1  0
  9 24  2  0
 11 25  2  0
 11 26  1  0
  2 27  1  0
 10 27  1  1
  3 28  1  0
 12 28  1  0
  4 29  1  0
 13 29  1  0
M  CHG  1  23  -1
M  END
> <Source_Id>
32937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefazaflur sodium (USAN)"

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C([O-])CSC(F)(F)F)C3=O)C(=O)O

> <MMDid>
39699

> <Molecular_Formula>
C13H12F3N6O4S3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
469.0028776

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  7  1  0
  5  7  2  0
  6  8  2  0
  3  9  2  0
  2 10  1  0
  5 11  1  0
 10 11  2  0
  8 12  1  0
  7 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
  9 18  1  0
 14 19  1  0
 20 21  2  0
  8 22  1  0
 20 22  1  0
 13 23  1  1
 15 23  2  0
 12 24  2  0
  9 25  1  0
 16 25  1  0
 17 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
 16 29  2  0
 18 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
 14 34  1  1
 24 34  1  0
  4 35  1  0
 17 35  1  1
  6 36  1  0
 20 36  1  0
M  END
> <Source_Id>
32940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefetecol (USAN)"

> <Canonical_Smiles>
OC(=O)[C@H](O\N=C(/C(=N[C@@H]1[C@@H]2SCC=C(N2C1=O)C(=O)O)O)\C3=CSC(=N)N3)c4ccc(O)c(O)c4

> <MMDid>
39700

> <Molecular_Formula>
C20H17N5O9S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.046772

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  7 10  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 11 19  1  1
 14 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 18 23  1  0
 22 23  1  0
 12 24  1  0
 15 24  1  0
 16 24  1  0
 13 25  1  1
 14 26  1  0
 15 27  2  0
 17 28  2  0
 17 29  1  0
  6 33  1  0
 16 33  1  1
  7 34  1  0
 18 34  1  0
  8 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  2  0
M  CHG  1  26  -1
M  END
> <Source_Id>
32941

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cefonicid monosodium (USAN)"

> <Canonical_Smiles>
O[C@H](C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)[O-])c4ccccc4

> <MMDid>
39701

> <Molecular_Formula>
C18H17N6O8S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
541.026453

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  7  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
 11  7  1  1
  8 11  1  0
  9 12  1  0
 11 13  1  0
 12 13  1  0
  8 14  1  1
 10 15  2  0
 12 16  1  1
 13 17  1  1
  9 18  1  1
 10 18  1  0
M  END
> <Source_Id>
32948

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Celgosivir hydrochloride (USAN)"

> <Canonical_Smiles>
CCCC(=O)O[C@@H]1CC2CC[C@@H](O)[C@H]2[C@H](O)[C@H]1O

> <MMDid>
39702

> <Molecular_Formula>
C13H22O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.146725

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 18 22  2  0
 19 22  1  0
 21 23  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
M  CHG  1  25  -1
M  END
> <Source_Id>
32954

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetaben sodium (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)[O-]

> <MMDid>
39703

> <Molecular_Formula>
C23H38NO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
360.289705

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 25  2  0
 22 25  1  0
 24 25  1  0
  2 26  1  0
  3 26  1  0
 23 26  1  0
 24 26  1  0
M  CHG  1  26   1
M  END
> <Source_Id>
32955

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetalkonium chloride (USAN/INN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <MMDid>
39704

> <Molecular_Formula>
C25H46N

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
360.363573

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 12  1  0
 10 12  1  0
  7 13  2  0
  8 14  2  0
 13 14  1  0
 11 15  1  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
  4 17  1  0
 15 17  2  0
  9 18  1  0
 16 18  1  0
 12 19  1  0
 15 20  1  0
 10 21  1  0
 13 21  1  0
 11 22  1  0
 14 22  1  0
M  END
> <Source_Id>
32956

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetamolol hydrochloride (USAN)"

> <Canonical_Smiles>
CN=C(O)COc1ccccc1OCC(O)CNC(C)(C)C

> <MMDid>
39705

> <Molecular_Formula>
C16H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.189258

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1  7  1  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  8 10  2  0
  6 11  1  0
  8 11  1  0
 12  6  1  1
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
  7 17  2  0
 14 17  1  0
 14 18  2  0
 15 18  1  0
 13 19  2  0
 16 19  1  0
 13 20  1  0
 15 21  1  0
 12 22  1  0
 20 22  1  0
 21 22  1  0
 16 23  1  1
  9 24  2  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  2  0
 21 29  2  0
 22 30  1  1
M  END
> <Source_Id>
32958

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cetocycline hydrochloride (USAN)"

> <Canonical_Smiles>
CC(=O)C1=C(O)[C@@H](N)[C@H]2Cc3c(C)c4ccc(C)c(O)c4c(O)c3C(=O)[C@]2(O)C1=O

> <MMDid>
39706

> <Molecular_Formula>
C22H21NO7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.131804

$$$$

  SciTegic01210911002D

110108  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 11 14  2  0
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  5 16  1  0
  9 17  1  0
 11 18  1  0
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 15 20  2  0
 21 23  1  0
 22 24  2  0
 21 26  2  0
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 28 34  1  0
 31 34  2  0
 27 35  1  0
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 29 37  1  0
 31 38  1  0
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 42 44  2  0
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 43 47  2  0
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 48 49  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 48 54  1  0
 51 54  2  0
 47 55  1  0
 45 56  1  0
 49 57  1  0
 51 58  1  0
 55 59  2  0
 55 60  2  0
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 62 64  2  0
 61 66  2  0
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 63 67  2  0
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 68 69  1  0
 70 71  1  0
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 68 74  1  0
 71 74  2  0
 67 75  1  0
 65 76  1  0
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 71 78  1  0
 75 79  2  0
 75 80  2  0
 83 84  1  0
 83 86  1  0
 87 88  1  0
 81 89  1  0
 82 89  1  0
 85 89  1  0
 87 89  1  0
 84 90  1  0
 88 90  2  0
 85 91  1  0
 86 92  2  0
 86 93  1  0
 87 94  1  1
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 98 99  1  0
 98101  1  0
102103  1  0
 96104  1  0
 97104  1  0
100104  1  0
102104  1  0
 99105  1  0
103105  2  0
100106  1  0
101107  2  0
101108  1  0
102109  1  1
103110  1  0
M  CHG  2  18  -1  38  -1
M  END
> <Source_Id>
32962

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chloramphenicol pantothenate complex (USAN/INN)"

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.OCC(N=C(O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O.OCC(N=C(O)C(Cl)Cl)C(O)c2ccc(cc2)N(=O)=O.OCC(N=C([O-])C(Cl)Cl)C(O)c3ccc(cc3)N(=O)=O.OCC(N=C([O-])
C(Cl)Cl)C(O)c4ccc(cc4)N(=O)=O

> <MMDid>
39707

> <Molecular_Formula>
C62H80Cl8N10O30

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
10

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
8

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1724.25391368

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  4  6  1  0
  2  7  1  0
  5  7  2  0
  4  8  1  0
  3 10  2  0
  5 10  1  0
  3 11  1  0
  6 16  1  0
  9 16  1  0
 12 16  2  0
 13 16  2  0
  7 17  1  0
 11 17  1  0
 14 17  2  0
 15 17  2  0
M  CHG  1  11  -1
M  END
> <Source_Id>
32969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chlorothiazide sodium (USP)"

> <Canonical_Smiles>
NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O

> <MMDid>
39708

> <Molecular_Formula>
C7H5ClN3O4S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
293.94045271

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  6 12  1  0
 10 12  2  0
  7 13  2  0
 10 13  1  0
 11 14  1  0
 12 14  1  0
  8 15  1  0
  9 15  1  0
 11 16  1  0
 15 16  1  0
 13 17  1  0
 14 18  1  0
 15 18  1  0
M  END
> <Source_Id>
32974

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ciclafrine hydrochloride (USAN)"

> <Canonical_Smiles>
Oc1cccc(c1)C2CNC3(CCCCCC3)O2

> <MMDid>
39709

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  3 15  1  0
  4 15  1  0
 12 15  1  0
 11 16  1  0
 13 16  1  0
  5 17  2  0
  6 17  1  0
  7 18  2  0
  8 18  1  0
 11 19  1  0
 14 19  1  0
 16 20  1  0
  9 21  1  0
 12 21  1  0
 10 22  1  0
 17 22  1  0
 13 23  1  0
 18 23  1  0
M  END
> <Source_Id>
32979

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cicloprolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1

> <MMDid>
39710

> <Molecular_Formula>
C18H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.209659

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  7 13  1  0
  8 15  2  0
 14 15  1  0
  9 16  2  0
 15 16  1  0
 11 17  2  0
 16 17  1  0
 10 18  2  0
 17 18  1  0
 12 19  2  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 13 20  1  0
 14 21  1  0
 19 21  1  0
M  END
> <Source_Id>
32980

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cidoxepin hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CC\C=C/1\c2ccccc2COc3ccccc13

> <MMDid>
39711

> <Molecular_Formula>
C19H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.162314

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
 10 12  1  0
 11 13  1  0
  8 16  1  0
 14 16  2  0
  6 17  2  0
  7 18  1  0
 17 18  1  0
 15 19  1  0
 16 19  1  0
  9 20  1  0
 14 21  1  0
 20 21  2  0
 10 22  1  0
 11 22  1  0
 15 22  1  0
 12 23  1  0
 13 23  1  0
 17 23  1  0
 18 24  2  0
 19 25  1  1
  1 26  1  0
 20 26  1  0
  2 27  1  0
 21 27  1  0
M  END
> <Source_Id>
32983

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ciladopa hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1OC)[C@@H](O)CN2CCN(CC2)C3=CC=CC=CC3=O

> <MMDid>
39712

> <Molecular_Formula>
C21H26N2O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.189258

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
  6 12  1  0
  7 13  1  0
  9 13  2  0
  8 14  1  0
  9 15  1  0
 14 15  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 15 19  1  0
 10 20  1  0
 16 20  1  0
 17 21  1  0
M  END
> <Source_Id>
32987

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cilobamine mesylate (USAN)"

> <Canonical_Smiles>
CC(C)NC1C2CCC(CC2)C1(O)c3ccc(Cl)c(Cl)c3

> <MMDid>
39713

> <Molecular_Formula>
C17H23Cl2NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.11566942

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
 13 14  2  0
  8 15  1  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 13 17  1  0
 11 18  2  0
 12 19  2  0
 18 19  1  0
 14 20  1  0
 18 21  1  0
 20 21  2  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 20 23  1  0
 16 24  1  0
 19 24  1  0
M  END
> <Source_Id>
32994

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cinanserin hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCCSc1ccccc1N=C(O)\C=C\c2ccccc2

> <MMDid>
39714

> <Molecular_Formula>
C20H24N2OS

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.160934

$$$$

  SciTegic01210911002D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 11 12  2  0
  8 16  2  0
 13 16  1  0
 14 16  1  0
  9 17  1  0
 11 17  1  0
 18 12  1  1
 19 13  1  1
 18 19  1  0
 15 20  1  0
 18 20  1  0
 10 21  1  0
 22  2  1  1
 14 22  1  0
 15 22  1  0
 19 22  1  0
 17 23  1  1
 20 24  1  1
 21 25  2  0
 21 26  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 33 36  1  0
 37 38  2  0
 34 42  2  0
 39 42  1  0
 40 42  1  0
 35 43  1  0
 37 43  1  0
 44 38  1  1
 45 39  1  1
 44 45  1  0
 41 46  1  0
 44 46  1  0
 36 47  1  0
 48 28  1  1
 40 48  1  0
 41 48  1  0
 45 48  1  0
 43 49  1  1
 46 50  1  1
 47 51  2  0
 47 52  1  0
M  CHG  2  26  -1  52  -1
M  END
> <Source_Id>
33009

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ciprostene calcium (USAN)"

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@]2(C)C\C(=C/CCCC(=O)[O-])\C[C@@H]12.CCCCC[C@@H](O)\C=C\[C@@H]3[C@@H](O)C[C@]4(C)C\C(=C/CCCC(=O)[O-])\C[C@@H]34

> <MMDid>
39715

> <Molecular_Formula>
C44H70O8

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
726.505972

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  2  0
 25 31  1  0
 27 31  1  0
 29 31  1  0
M  CHG  3  18   1  21  -1  25  -1
M  END
> <Source_Id>
33014

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Citicoline sodium (USAN)"

> <Canonical_Smiles>
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=N)N=C2[O-]

> <MMDid>
39716

> <Molecular_Formula>
C14H25N4O11P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
487.098961

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  1  0
  5  9  1  0
  6 10  1  0
 11 13  2  0
 12 13  1  0
  7 14  1  0
 11 15  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 16 17  2  0
 15 18  1  0
  8 19  1  0
 12 19  1  0
  9 20  2  0
 16 20  1  0
  3 21  1  0
  4 21  1  0
 10 21  1  0
 17 22  1  0
M  END
> <Source_Id>
33015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clamoxyquin hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O

> <MMDid>
39717

> <Molecular_Formula>
C17H24ClN3O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.16078971

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  9 10  2  0
  6 11  1  0
  6 12  1  0
  9 14  1  0
 13 14  2  0
  7 15  2  0
  8 15  1  0
 10 16  1  0
 13 17  1  0
 16 17  2  0
 14 19  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 12 21  1  0
 16 21  1  0
 18 21  1  0
 15 22  1  0
 17 22  1  0
 18 22  1  0
 18 23  2  0
M  END
> <Source_Id>
33028

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clodazon hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCCN1C(=O)N(c2ccccc2)c3cc(Cl)ccc13

> <MMDid>
39718

> <Molecular_Formula>
C18H20ClN3O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.12948971

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  1 10  1  0
  4 10  1  0
  5 10  1  0
  6 10  2  0
  1 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
M  CHG  2   4  -1   5  -1
M  END
> <Source_Id>
33029

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium clodronate hydrate (JAN)"

> <Canonical_Smiles>
OP(=O)(O)C(Cl)(Cl)P(=O)([O-])[O-]

> <MMDid>
39719

> <Molecular_Formula>
CH2Cl2O6P2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
241.86927142

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
 11 13  1  0
 12 14  1  0
  5 16  1  0
 15 16  2  0
  6 17  2  0
 15 17  1  0
  7 18  2  0
  8 19  2  0
 18 19  1  0
 18 20  1  0
 16 22  1  0
 19 23  1  0
 21 23  2  0
  9 24  1  0
 11 24  1  0
 12 24  1  0
 13 25  1  0
 14 25  1  0
 17 25  1  0
 10 26  1  0
 20 26  1  0
 21 26  1  0
 20 27  2  0
 21 28  1  0
M  END
> <Source_Id>
33042

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cloperidone hydrochloride (USAN)"

> <Canonical_Smiles>
OC1=Nc2ccccc2C(=O)N1CCCN3CCN(CC3)c4cccc(Cl)c4

> <MMDid>
39720

> <Molecular_Formula>
C21H23ClN4O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.15095371

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
33046

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clorazepate monopotassium (USAN)"

> <Canonical_Smiles>
OC(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3N=C1[O-]

> <MMDid>
39721

> <Molecular_Formula>
C16H10ClN2O3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
313.03744671

$$$$

  SciTegic01210911002D

 49 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  1  1
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  2  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  1  1
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 45 49  1  0
 46 49  1  0
 47 49  2  0
 48 49  2  0
M  END
> <Source_Id>
33056

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Codeine sulfate (USP)"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4C=C[C@@H](O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9C=C[C@@H](O)[C@H]%10Oc6c7[C@]9%10CCN8C.OS(=O)(=O)O

> <MMDid>
39722

> <Molecular_Formula>
C36H44N2O10S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
696.271669

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
  7 11  1  0
  8 11  1  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  7 13  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
M  END
> <Source_Id>
33061

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Colterol mesylate (USAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(O)c1

> <MMDid>
39723

> <Molecular_Formula>
C12H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.136494

$$$$

  SciTegic01210911002D

 27 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  8  9  1  0
  4 13  1  0
  5 13  1  0
 12 13  1  0
 14  3  1  1
 11 14  1  0
  6 15  1  0
 10 15  1  0
 16 10  1  1
 11 17  1  0
  7 18  1  0
 19 14  1  1
 16 19  1  0
 15 20  2  0
 18 21  2  0
 20 21  1  0
 17 22  1  0
 23  8  1  1
 19 23  1  0
 20 23  1  0
 22 23  1  0
  9 24  1  0
 12 24  1  0
 16 24  1  0
 17 25  2  0
  2 26  1  0
 18 26  1  0
 21 27  1  0
 22 27  1  1
M  END
> <Source_Id>
33062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Conorphone hydrochloride (USAN)"

> <Canonical_Smiles>
CC[C@@H]1CC(=O)[C@H]2Oc3c(OC)ccc4C[C@H]5[C@@H]1[C@@]2(CCN5CC6CC6)c34

> <MMDid>
39724

> <Molecular_Formula>
C23H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.214744

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  6 16  2  0
 10 16  1  0
 12 17  2  0
 13 17  1  0
  7 18  2  0
 16 18  1  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 19 20  1  0
 11 21  1  0
 20 21  1  0
 12 22  1  0
 18 22  1  0
 21 22  2  0
  1 23  1  0
 14 23  1  0
 15 23  1  0
 13 24  1  0
 23 24  1  0
 14 25  1  0
 15 26  1  0
M  END
> <Source_Id>
33070

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Crisnatol mesylate (USAN)"

> <Canonical_Smiles>
CC(CO)(CO)NCc1cc2c3ccccc3ccc2c4ccccc14

> <MMDid>
39725

> <Molecular_Formula>
C23H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.172879

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  2 15  1  0
 10 15  2  0
  3 16  2  0
  9 16  1  0
  3 17  1  0
 10 18  1  0
 11 19  2  0
 11 20  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
33071

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium iotalamate injection (JP15)"

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N=C(C)[O-])c(I)c(C(=O)O)c1I

> <MMDid>
39726

> <Molecular_Formula>
C11H8I3N2O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
612.761263

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 12  2  0
  5 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  2 16  1  0
  3 17  2  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
 18 20  2  0
  9 21  3  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
 13 26  1  0
 15 27  1  0
 10 28  1  0
 14 28  1  0
 11 29  1  0
 16 29  1  0
 17 30  1  0
 18 30  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
33072

> <Source>
Internal

> <InChIConvertWarning>
 Problems/mismatches: Mobile-H( Hydrogens: Locations or number; Mobile-H groups: Missing, Attachment points)

> <InChIConvertWarningFlags>
0
274
0
0

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cromitrile sodium (USAN)"

> <Canonical_Smiles>
OC(COc1ccc(cc1)C#N)COc2cccc3OC(=C4N=NN=N4)C=C([O-])c23

> <MMDid>
39727

> <Molecular_Formula>
C20H14N5O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
404.098946

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 13 15  2  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
  1 19  1  0
 11 19  1  0
 21 23  2  0
 22 24  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  2  0
 26 30  2  0
 27 31  2  0
 29 31  1  0
 28 32  1  0
 30 32  1  0
 28 33  2  0
 31 33  1  0
 27 34  1  0
 32 34  2  0
 29 35  1  0
 33 36  2  0
 34 37  2  0
 20 38  1  0
 30 38  1  0
M  CHG  2  16  -1  35  -1
M  END
> <Source_Id>
33076

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cuprimyxin (USAN/INN)"

> <Canonical_Smiles>
COc1cccc2c1n(=O)c3cccc([O-])c3n2=O.COc4cccc5c4n(=O)c6cccc([O-])c6n5=O

> <MMDid>
39728

> <Molecular_Formula>
C26H18N4O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
514.111368

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source_Id>
33085

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cypenamine hydrochloride (USAN)"

> <Canonical_Smiles>
NC1CCCC1c2ccccc2

> <MMDid>
39729

> <Molecular_Formula>
C11H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.120449

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  2  0
 11 16  2  0
 12 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 18  1  0
 15 19  1  0
 16 19  1  0
 15 20  1  0
 19 20  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
 13 22  2  0
 14 22  1  0
 21 23  1  0
M  END
> <Source_Id>
33088

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyprolidol hydrochloride (USAN)"

> <Canonical_Smiles>
OC(C1CC1c2ccncc2)(c3ccccc3)c4ccccc4

> <MMDid>
39730

> <Molecular_Formula>
C21H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.146664

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 17 18  1  0
  1 19  1  0
 13 19  1  0
 15 19  1  0
 17 19  1  0
  2 20  1  0
 14 20  1  0
 15 21  1  0
 16 21  1  0
 18 21  1  0
M  END
> <Source_Id>
33093

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Daledalin tosylate (USAN)"

> <Canonical_Smiles>
CNCCCC1(C)CN(c2ccccc2)c3ccccc13

> <MMDid>
39731

> <Molecular_Formula>
C19H24N2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.193948

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  2  0
 14 15  1  0
  8 17  2  0
 12 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  2  0
 16 19  1  0
 17 19  1  0
 13 20  1  0
 16 20  2  0
 21 14  1  1
 18 21  1  0
  1 22  1  0
  2 22  1  0
 21 22  1  0
 15 23  1  0
 20 23  1  0
M  END
> <Source_Id>
33098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dapoxetine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)[C@H](CCOc1ccc2ccccc2c1)c3ccccc3

> <MMDid>
39732

> <Molecular_Formula>
C21H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.177964

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7 10  2  0
  8 10  1  0
  9 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 11 17  1  0
  4 18  1  0
  5 18  1  0
  6 18  1  0
 12 18  1  0
 16 19  2  0
 15 20  2  0
 16 20  1  0
 14 21  1  0
 15 22  1  0
 13 23  1  0
 16 23  1  0
M  END
> <Source_Id>
33100

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Darbufelone mesylate (USAN)"

> <Canonical_Smiles>
CC(C)(C)c1cc(\C=C\2/SC(=N)N=C2O)cc(c1O)C(C)(C)C

> <MMDid>
39733

> <Molecular_Formula>
C18H24N2O2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.155849

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 14  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 17  1  0
 11 18  1  0
 14 18  2  0
 12 19  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
 17 22  1  0
 18 24  1  0
 22 24  2  0
 21 25  2  0
 23 25  1  0
 19 26  2  0
 21 27  1  0
 23 28  2  0
 14 29  1  0
 22 29  1  0
 20 30  1  0
 23 30  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
33101

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Darglitazone sodium (USAN)"

> <Canonical_Smiles>
Cc1oc(nc1CCC(=O)c2ccc(CC3SC(=O)N=C3[O-])cc2)c4ccccc4

> <MMDid>
39734

> <Molecular_Formula>
C23H19N2O4S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
419.106005

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
  8 14  2  0
  9 14  1  0
 10 15  2  0
 12 15  1  0
 11 16  2  0
 15 16  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 16 18  1  0
  2 19  1  0
 13 19  1  0
 17 19  1  0
M  END
> <Source_Id>
33108

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dazepinil hydrochloride (USAN)"

> <Canonical_Smiles>
CN1C(Cc2ccccc2N=C1C)c3ccccc3

> <MMDid>
39735

> <Molecular_Formula>
C17H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.146998

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <Source_Id>
33116

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dectaflur (USAN/INN)"

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCCN

> <MMDid>
39736

> <Molecular_Formula>
C18H37N

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.292599

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  3  8  1  0
  7  9  1  0
  7 13  1  0
 10 13  2  0
 14  4  1  1
 12 14  1  0
  5 15  2  0
 10 15  1  0
  6 16  2  0
 13 16  1  0
 17 11  1  1
 14 17  1  0
 18 11  1  1
 16 18  1  0
  9 19  1  0
 12 19  1  0
 18 19  1  0
  8 20  1  0
 17 20  1  0
  1 23  1  0
 15 23  1  0
  2 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
33120

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Delequamine hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc2[C@H]3C[C@@H]4[C@@H](CCCN4S(=O)(=O)C)CN3CCc2c1

> <MMDid>
39737

> <Molecular_Formula>
C18H26N2O3S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.166414

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  8  9  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 11 13  2  0
  6 14  2  0
 10 14  1  0
  7 15  2  0
 11 15  1  0
  8 16  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
  1 19  1  0
  9 19  1  0
M  END
> <Source_Id>
33122

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Delucemine hydrochloride (USAN)"

> <Canonical_Smiles>
CNCCC(c1cccc(F)c1)c2cccc(F)c2

> <MMDid>
39738

> <Molecular_Formula>
C16H17F2N

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.1329054

$$$$

  SciTegic01210911002D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  2  0
  5  8  1  0
  9  6  1  1
  8  9  1  0
 10  7  1  1
  1 11  1  0
  2 12  1  0
  5 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 11 19  2  0
 11 20  1  0
 17 20  2  0
 12 21  2  0
 18 21  1  0
  3 22  1  0
 13 22  1  1
 17 22  1  0
  4 23  1  0
 16 23  1  1
 18 23  1  0
  8 24  1  1
 12 25  1  0
 14 26  1  1
 15 27  1  1
 17 28  1  0
 18 29  2  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 13 40  1  0
 10 41  1  0
 16 41  1  0
 30 45  1  0
 31 45  2  0
 38 45  1  0
 42 45  1  0
 32 46  1  0
 33 46  2  0
 39 46  1  0
 43 46  1  0
 34 47  1  0
 35 47  2  0
 42 47  1  0
 44 47  1  0
 36 48  1  0
 37 48  2  0
 43 48  1  0
 44 48  1  0
M  CHG  4  25  -1  28  -1  30  -1  32  -1
M  END
> <Source_Id>
33125

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Denufosol tetrasodium (USAN)"

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)[O-])N4C=CC(=N)N=C4[O-]

> <MMDid>
39739

> <Molecular_Formula>
C18H23N5O21P4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
768.981412

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  8  1  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  1  0
  7 12  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
M  END
> <Source_Id>
33136

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Deterenol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(O)cc1

> <MMDid>
39740

> <Molecular_Formula>
C11H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.125929

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  6  1  0
  7  4  1  1
  8  9  1  1
 10  1  1  1
  5 10  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
  3 13  1  0
  5 13  1  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  1  0
  6 15  2  0
  9 16  2  0
  9 17  1  0
  7 20  1  0
 10 20  1  0
 18 20  2  0
 19 20  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
33141

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tazobactam sodium (USAN)"

> <Canonical_Smiles>
C[C@]1(Cn2ccnn2)[C@H](N3[C@H](CC3=O)S1(=O)=O)C(=O)[O-]

> <MMDid>
39741

> <Molecular_Formula>
C10H11N4O5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
299.044468

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 13  1  0
  1 16  1  0
  2 16  1  0
  6 17  2  0
 10 17  1  0
  7 18  1  0
 11 18  1  0
  8 19  2  0
 17 19  1  0
  9 20  2  0
 21 15  1  1
 19 21  1  0
 22 14  1  1
 20 22  1  0
 18 23  2  0
 20 23  1  0
 21 23  1  0
 12 24  1  0
 14 24  1  0
 16 24  1  0
 13 25  1  0
 15 25  1  0
 22 25  1  0
 24 26  1  1
M  END
> <Source_Id>
33142

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexclamol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)[C@@]1(O)CCN2C[C@H]3c4ccccc4CCc5cccc([C@@H]2C1)c35

> <MMDid>
39742

> <Molecular_Formula>
C24H29NO

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.224914

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  2  0
  2 13  1  0
  9 14  2  0
 10 14  1  0
  7 15  2  0
  8 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 17 22  1  0
 13 25  1  0
 20 25  1  0
 16 26  1  0
 21 26  1  0
 23 26  2  0
 24 26  2  0
M  CHG  1  22  -1
M  END
> <Source_Id>
33149

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Parecoxib sodium (USAN)"

> <Canonical_Smiles>
CCC(=NS(=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3)[O-]

> <MMDid>
39743

> <Molecular_Formula>
C19H17N2O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
369.090355

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
 10  3  1  1
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
 20 23  1  1
 21 24  2  0
 21 25  1  0
M  END
> <Source_Id>
33150

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexibuprofen lysine (USAN)"

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O.NCCCC[C@@H](N)C(=O)O

> <MMDid>
39744

> <Molecular_Formula>
C19H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.236208

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  1
M  END
> <Source_Id>
33155

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexormaplatin (USAN/INN)"

> <Canonical_Smiles>
N[C@H]1CCCC[C@@H]1N

> <MMDid>
39745

> <Molecular_Formula>
C6H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.115698

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 18 13  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
33156

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexoxadrol hydrochloride (USAN)"

> <Canonical_Smiles>
C1CC[C@@H](NC1)[C@@H]2COC(O2)(c3ccccc3)c4ccccc4

> <MMDid>
39746

> <Molecular_Formula>
C20H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.172879

$$$$

  SciTegic01210911002D

 64 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  3  6  2  0
  7  8  1  0
  3 10  1  0
  9 10  1  0
 11  4  1  1
 12  9  1  1
 11 12  1  0
  5 13  1  0
  6 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
 13 17  1  0
 18  7  1  1
 11 18  1  0
 15 18  1  0
 17 18  1  0
  1 19  1  0
  8 19  1  0
 12 19  1  0
 13 20  2  0
  2 21  1  0
 14 21  1  0
 16 22  1  0
 17 22  1  1
 26 27  1  0
 25 28  2  0
 29 30  1  0
 25 32  1  0
 31 32  1  0
 33 26  1  1
 34 31  1  1
 33 34  1  0
 27 35  1  0
 28 36  1  0
 32 37  2  0
 36 38  2  0
 37 38  1  0
 35 39  1  0
 40 29  1  1
 33 40  1  0
 37 40  1  0
 39 40  1  0
 23 41  1  0
 30 41  1  0
 34 41  1  0
 35 42  2  0
 24 43  1  0
 36 43  1  0
 38 44  1  0
 39 44  1  1
 45 46  1  0
 45 47  1  0
 46 48  1  0
 45 49  1  1
 46 50  1  1
 47 51  2  0
 47 52  1  0
 48 53  2  0
 48 54  1  0
 55 56  1  0
 55 57  1  0
 56 58  1  0
 55 59  1  1
 56 60  1  1
 57 61  2  0
 57 62  1  0
 58 63  2  0
 58 64  1  0
M  END
> <Source_Id>
33157

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydrocodone bitartrate (USP)"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CCC(=O)[C@H]5Oc1c2[C@]45CCN3C.COc6ccc7C[C@H]8[C@H]9CCC(=O)[C@H]%10Oc6c7[C@]9%10CCN8C.O[C@@H]([C@H](O)C(=O)O)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
39747

> <Molecular_Formula>
C44H54N2O18

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
898.337168

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  3  4  1  0
  1  5  1  0
  2  6  1  0
  8  9  1  0
  7 10  2  0
  3 11  1  0
  4 17  1  0
 17 14  1  1
 15 17  1  0
  5 18  2  0
  7 18  1  0
  6 19  2  0
 12 19  1  0
 18 19  1  0
  8 20  1  0
  9 20  1  0
 10 21  1  0
 12 21  2  0
 22 13  1  1
 13 23  1  0
 16 24  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 14 29  1  0
 23 29  2  0
 22 30  1  0
 11 31  1  0
 15 31  1  0
 26 31  1  0
 16 32  1  0
 20 32  1  0
 25 32  1  0
 23 33  1  0
 24 34  2  0
 24 35  1  0
 25 36  2  0
 21 39  1  0
 30 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
33160

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Napsagatran (USAN)"

> <Canonical_Smiles>
NC(=N)N1CCC[C@H](CN=C(O)C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C4CC4)C1

> <MMDid>
39748

> <Molecular_Formula>
C26H34N6O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.226055

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  6  1  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  1 12  1  0
  2 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
  8 15  2  0
 13 15  1  0
  9 16  2  0
 15 16  1  0
 10 17  1  0
 12 17  1  0
 14 18  1  1
 11 19  1  0
 16 19  1  0
M  END
> <Source_Id>
33161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexpropranolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NC[C@H](O)COc1cccc2ccccc12

> <MMDid>
39749

> <Molecular_Formula>
C16H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.157229

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
 10 12  1  0
  8 13  1  0
  9 13  1  0
 11 14  1  0
 12 15  1  1
  3 18  1  0
 14 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
33164

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexsotalol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NC[C@H](O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
39750

> <Molecular_Formula>
C12H20N2O3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.119464

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  3  9  2  0
  4  9  1  0
  2 10  1  0
  7 10  2  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  1  0
 11 13  1  0
  8 14  1  0
M  END
> <Source_Id>
33165

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mofegiline hydrochloride (USAN)"

> <Canonical_Smiles>
NC\C(=C\F)\CCc1ccc(F)cc1

> <MMDid>
39751

> <Molecular_Formula>
C11H13F2N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
197.1016054

$$$$

  SciTegic01210911002D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  1  0
  1 25  1  0
  2 25  1  0
 18 25  1  0
 10 26  2  0
 11 26  1  0
 19 26  1  0
 12 27  1  0
 13 27  1  0
 20 27  1  0
 28 19  1  1
 23 28  1  0
 21 29  1  0
 22 29  2  0
 30 20  1  1
 31 21  1  1
 18 32  1  0
 30 33  1  0
 32 33  1  0
 28 34  1  0
 31 35  1  0
 24 36  2  0
 29 36  1  0
 30 37  1  0
 35 37  2  0
 31 38  1  0
 34 38  2  0
  3 39  1  0
 14 39  1  0
 15 39  1  0
 16 40  1  0
 17 40  1  0
 32 41  1  1
 33 42  1  1
 34 43  1  0
 35 44  1  0
 22 47  1  0
 24 47  1  0
 23 48  1  0
 40 48  1  0
 45 48  2  0
 46 48  2  0
M  END
> <Source_Id>
33174

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zankiren hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)C[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)N=C(O)[C@@H](Cc2cscn2)N=C(O)[C@@H](Cc3ccccc3)CS(=O)(=O)N4CCN(C)CC4

> <MMDid>
39752

> <Molecular_Formula>
C35H55N5O6S2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.359377

$$$$

  SciTegic01210911002D

 19 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  8  9  1  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
 14  4  1  1
 11 15  1  0
 12 15  2  0
 16 10  1  1
 14 16  1  0
 17  7  1  1
  8 17  1  0
 14 17  1  0
 15 17  1  0
  1 18  1  0
  9 18  1  0
 16 18  1  0
 13 19  1  0
M  END
> <Source_Id>
33175

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dextrorphan hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CC[C@@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34

> <MMDid>
39753

> <Molecular_Formula>
C17H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.177964

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
 16  2  1  1
  9 17  2  0
 10 17  1  0
 13 17  1  0
 18 11  1  1
 15 18  1  0
 19 14  1  1
 20 12  1  1
 18 20  1  0
 15 21  1  0
 16 22  1  0
 21 23  1  1
 19 24  1  0
 16 25  1  0
 19 25  1  0
 20 26  1  0
 21 26  1  0
 22 26  1  0
 22 27  2  0
 23 28  2  0
 23 29  1  0
 24 30  2  0
  3 31  1  0
 24 31  1  0
M  END
> <Source_Id>
33184

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indolapril hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H]3CCCC[C@@H]3C[C@@H]2C(=O)O

> <MMDid>
39754

> <Molecular_Formula>
C24H34N2O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.246773

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  1 10  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  7 13  2  0
  8 14  1  0
  9 14  1  0
  7 15  1  0
 11 15  1  0
  6 16  1  0
 15 16  2  0
  8 17  1  0
 10 17  1  0
 12 18  2  0
 13 18  1  0
 11 19  2  0
 12 20  1  0
 14 21  1  0
  9 22  1  0
 16 22  1  0
M  END
> <Source_Id>
33187

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diacetolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccc(cc1C(=O)C)N=C(C)O

> <MMDid>
39755

> <Molecular_Formula>
C16H24N2O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.173608

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
 11 12  1  0
 15  2  1  1
  7 16  2  0
  8 16  1  0
  9 16  1  0
 17 10  1  1
 13 18  1  0
 15 19  1  0
 18 20  1  1
 17 21  1  0
 13 22  1  0
 14 22  1  0
 15 23  1  0
 17 23  1  0
 14 24  1  0
 18 24  1  0
 19 24  1  0
 19 25  2  0
 20 26  2  0
 20 27  1  0
 21 28  2  0
  3 29  1  0
 21 29  1  0
 11 30  1  0
 22 30  1  0
 12 31  1  0
 22 31  1  0
M  END
> <Source_Id>
33192

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Spirapril hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2CC3(C[C@@H]2C(=O)O)SCCS3

> <MMDid>
39756

> <Molecular_Formula>
C22H30N2O5S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.159615

$$$$

  SciTegic01210911002D

 58 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 15  1  1  1
 14 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 12 19  1  0
 15 20  1  0
 19 21  1  1
 16 22  1  0
 13 23  1  0
 19 23  1  0
 20 23  1  0
 20 24  2  0
 21 25  2  0
 21 26  1  0
 22 27  2  0
 14 28  1  0
 22 28  1  0
 17 29  1  0
 18 29  1  1
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  2  0
 44 30  1  1
 43 44  1  0
 37 45  2  0
 38 45  1  0
 39 46  2  0
 40 46  1  0
 41 47  1  0
 42 47  1  0
 41 48  1  0
 44 49  1  0
 48 50  1  1
 45 51  1  0
 42 52  1  0
 48 52  1  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
 50 55  1  0
 51 56  2  0
 43 57  1  0
 51 57  1  0
 46 58  1  0
 47 58  1  1
M  CHG  2  26  -1  55  -1
M  END
> <Source_Id>
33194

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zofenopril calcium (USAN)"

> <Canonical_Smiles>
C[C@@H](CSC(=O)c1ccccc1)C(=O)N2C[C@@H](C[C@@H]2C(=O)[O-])Sc3ccccc3.C[C@@H](CSC(=O)c4ccccc4)C(=O)N5C[C@@H](C[C@@H]5C(=O)[O-])Sc6ccccc6

> <MMDid>
39757

> <Molecular_Formula>
C44H44N2O8S4

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
856.196954

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
  5 11  1  0
 12  1  1  1
  6 13  2  0
  7 13  1  0
  9 13  1  0
 14 10  1  1
  8 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  1  1
 12 19  1  0
 14 19  1  0
 11 20  1  0
 15 20  1  0
 16 20  1  0
 16 21  2  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
M  END
> <Source_Id>
33195

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enalaprilat (USP)"

> <Canonical_Smiles>
C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@@H]2C(=O)O

> <MMDid>
39758

> <Molecular_Formula>
C18H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.168523

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  1  0
 12 14  1  0
  8 15  3  0
  9 16  1  0
 10 16  2  0
 10 17  1  0
 13 17  1  0
 14 17  1  0
 18 19  1  0
 18 20  1  0
 21 23  1  0
 22 24  2  0
 21 28  2  0
 22 28  1  0
 25 28  1  0
 23 29  2  0
 24 29  1  0
 19 30  1  0
 26 30  2  0
 20 31  1  0
 29 31  1  0
 25 32  3  0
 26 33  1  0
 27 33  2  0
 27 34  1  0
 30 34  1  0
 31 34  1  0
M  END
> <Source_Id>
33202

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fadrozole hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
N#Cc1ccc(cc1)C2CCCc3cncn23.N#Cc4ccc(cc4)C5CCCc6cncn56

> <MMDid>
39759

> <Molecular_Formula>
C28H26N6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.221894

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  2  0
  2 12  1  0
  8 12  2  0
  4 13  1  0
  9 13  2  0
  3 14  2  0
  8 14  1  0
  5 15  1  0
  9 16  1  0
 15 16  2  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
  6 19  1  0
 11 19  2  0
 10 20  2  0
 15 20  1  0
 10 21  1  0
 16 21  1  0
  7 22  1  0
 11 22  1  0
 17 22  1  0
M  END
> <Source_Id>
33207

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Liarozole hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1cccc(c1)C(c2ccc3nc[nH]c3c2)n4ccnc4

> <MMDid>
39760

> <Molecular_Formula>
C17H13ClN4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.08287371

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  2  0
  1 10  1  0
  4 10  1  0
  6 11  1  0
  7 11  2  0
  2 12  1  0
  8 12  1  0
  5 13  1  0
 12 13  2  0
  9 15  1  0
 13 16  1  0
  6 17  1  0
  7 18  1  0
 14 18  2  0
 10 19  1  1
 11 19  1  0
 14 19  1  0
 14 20  1  0
M  END
> <Source_Id>
33210

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nepicastat hydrochloride (USAN)"

> <Canonical_Smiles>
NCc1cnc(S)n1[C@@H]2CCc3c(F)cc(F)cc3C2

> <MMDid>
39761

> <Molecular_Formula>
C14H15F2N3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.0954744

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  3 10  2  0
  9 10  1  0
  6 11  2  0
  6 12  1  0
  4 13  2  0
 10 13  1  0
  5 14  1  0
  8 15  1  0
 11 16  1  0
 16 17  2  0
 12 18  2  0
 17 18  1  0
 11 19  1  0
 12 20  1  0
 16 21  1  0
 14 22  2  0
 17 22  1  0
  7 23  1  0
  8 23  1  0
 13 23  1  0
 15 24  2  0
 15 25  1  0
 14 26  1  0
 18 26  1  0
M  END
> <Source_Id>
33223

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lidorestat (USAN)"

> <Canonical_Smiles>
OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c4ccccc14

> <MMDid>
39762

> <Molecular_Formula>
C18H11F3N2O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.0493336

$$$$

  SciTegic01210911002D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 16 17  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 10 25  2  0
 11 25  1  0
 12 26  2  0
 13 26  1  0
 14 27  2  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 28 30  1  0
 29 30  1  0
 18 32  1  0
 19 32  1  0
 25 32  1  0
 31 32  1  0
 20 33  1  0
 24 33  1  0
 26 33  1  0
 27 33  1  0
 24 34  3  0
 21 35  1  0
 22 35  1  0
 23 35  1  0
 28 36  2  0
 29 37  2  0
 31 38  2  0
 30 39  1  0
 31 39  1  0
M  END
> <Source_Id>
33227

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Difenoximide hydrochloride (USAN)"

> <Canonical_Smiles>
O=C(OC1C(=O)CCC1=O)C2(CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC2)c5ccccc5

> <MMDid>
39763

> <Molecular_Formula>
C33H32N2O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.236208

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  4 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
  8 23  2  0
  9 23  1  0
 10 24  2  0
 11 24  1  0
 12 25  2  0
 13 25  1  0
 14 26  2  0
 15 26  1  0
  5 27  2  0
  6 27  1  0
  7 28  1  0
 23 28  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 16 31  1  0
 27 31  1  0
 17 32  1  0
 19 32  1  0
 20 32  1  0
 18 33  1  0
 21 33  1  0
 22 33  1  0
M  END
> <Source_Id>
33229

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Difluanine hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc(cc1)C(CCCN2CCN(CCNc3ccccc3)CC2)c4ccc(F)cc4

> <MMDid>
39764

> <Molecular_Formula>
C28H33F2N3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
0

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.2642534

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
33232

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Atropine methylbromide (JAN)"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
39765

> <Molecular_Formula>
C18H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.191818

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 13 18  2  0
 14 21  1  0
 17 21  1  0
 19 21  2  0
 20 21  2  0
M  CHG  1  17  -1
M  END
> <Source_Id>
33233

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diflumidone sodium (USAN)"

> <Canonical_Smiles>
FC(F)S(=O)(=O)[N-]c1cccc(c1)C(=O)c2ccccc2

> <MMDid>
39766

> <Molecular_Formula>
C14H10F2NO3S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
310.0343974

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  9 10  1  0
 15  2  1  1
 11 15  1  0
 12 15  1  0
 16  3  1  1
  7 16  1  0
  8 17  1  0
 11 17  2  0
  9 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
 20 10  1  1
 16 20  1  0
 12 21  1  0
 14 22  1  0
 23 17  1  1
 20 23  1  0
 21 23  1  0
  4 25  1  0
  5 25  1  0
  6 25  1  0
 24 25  1  0
 18 26  1  1
 19 27  1  1
 22 28  2  0
 22 29  1  0
 24 30  2  0
 21 31  1  1
 24 31  1  0
 32 37  1  0
 38 39  2  0
 40 41  1  0
 46 33  1  1
 42 46  1  0
 43 46  1  0
 47 34  1  1
 38 47  1  0
 39 48  1  0
 42 48  2  0
 40 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 51 41  1  1
 47 51  1  0
 43 52  1  0
 45 53  1  0
 54 48  1  1
 51 54  1  0
 52 54  1  0
 35 56  1  0
 36 56  1  0
 37 56  1  0
 55 56  1  0
 49 57  1  1
 50 58  1  1
 53 59  2  0
 53 60  1  0
 55 61  2  0
 52 62  1  1
 55 62  1  0
M  CHG  2  29  -1  60  -1
M  END
> <Source_Id>
33234

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tenivastatin calcium (USAN)"

> <Canonical_Smiles>
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]12.CCC(C)(C)C(=O)O[C@@H]3C[C@H](C)C=C4C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]34

> <MMDid>
39767

> <Molecular_Formula>
C50H78O12

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
870.548232

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 18  1  0
 11 18  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
 14 21  1  0
 15 21  1  0
 16 21  1  0
 19 22  2  0
 17 23  1  0
 19 23  1  0
M  END
> <Source_Id>
33241

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihexyverine hydrochloride (USAN)"

> <Canonical_Smiles>
O=C(OCCN1CCCCC1)C2(CCCCC2)C3CCCCC3

> <MMDid>
39768

> <Molecular_Formula>
C20H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.266779

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  1  0
  7  8  1  0
  1 10  2  0
  2 10  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  6 12  1  0
  9 12  2  0
 13  7  1  1
  8 14  1  0
 12 15  1  0
 15 16  2  0
 11 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  9 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
 14 26  2  0
 14 27  1  0
 17 28  2  0
 18 29  1  0
 19 30  2  0
 19 31  1  0
M  CHG  2  27  -1  29  -1
M  END
> <Source_Id>
33245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pemetrexed disodium (USAN)"

> <Canonical_Smiles>
OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(CCc2c[nH]c3NC(=N)N=C([O-])c23)cc1

> <MMDid>
39769

> <Molecular_Formula>
C20H19N5O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
425.132437

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 10 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 11 13  1  0
  9 14  1  1
 15 16  2  0
 15 17  1  0
  7 18  2  0
 12 18  1  1
 10 19  1  1
 15 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
M  END
> <Source_Id>
33246

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Peramivir (USAN/INN)"

> <Canonical_Smiles>
CCC(CC)[C@@H](N=C(C)O)C1C(O)[C@@H](C[C@@H]1NC(=N)N)C(=O)O

> <MMDid>
39770

> <Molecular_Formula>
C15H28N4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.211056

$$$$

  SciTegic01210911002D

 45 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  2  0
  9 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 16 17  1  0
 10 25  2  0
 11 25  1  0
 18 25  1  0
 12 26  1  0
 21 26  2  0
 22 26  1  0
 13 27  2  0
 20 27  1  0
 28 18  1  1
 19 28  1  0
 19 29  1  0
 23 29  1  0
 14 30  2  0
 27 30  1  0
 24 31  1  0
 20 32  1  0
 30 33  1  0
 32 33  1  0
 28 34  1  0
 31 35  1  1
  1 36  1  0
  2 36  1  0
  3 36  1  0
 15 37  2  0
 21 37  1  0
 33 38  1  1
 34 38  2  0
 35 39  2  0
 36 39  1  0
 16 40  1  0
 22 40  1  0
 24 40  1  0
 17 41  1  0
 23 41  1  0
 31 41  1  0
 29 42  1  1
 32 43  1  1
 34 44  1  0
 35 45  1  0
M  END
> <Source_Id>
33249

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indinavir (USAN)"

> <Canonical_Smiles>
CC(C)(C)N=C(O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc3ccccc3)C(=N[C@H]4[C@@H](O)Cc5ccccc45)O

> <MMDid>
39771

> <Molecular_Formula>
C36H47N5O4

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
613.362805

$$$$

  SciTegic01210911002D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
  1 20  1  0
  2 20  1  0
 15 20  1  0
 13 21  2  0
 14 21  1  0
 17 21  1  0
 22 17  1  1
 19 23  1  0
 22 23  1  0
 18 24  1  0
 25 26  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 25 28  1  0
  6 29  1  0
  7 29  1  0
  8 29  1  0
  9 30  1  0
 18 30  1  0
 22 31  1  0
 26 31  2  0
 24 32  2  0
 25 32  1  1
 27 33  2  0
 29 33  1  0
 16 34  1  0
 19 34  1  0
 27 34  1  0
 23 35  1  1
 24 36  1  0
 26 37  1  0
 27 38  1  0
M  END
> <Source_Id>
33254

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Droxinavir hydrochloride (USAN)"

> <Canonical_Smiles>
CNCC(=N[C@@H](C(=N[C@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)C(=NC(C)(C)C)O)O)C(C)(C)C)O

> <MMDid>
39772

> <Molecular_Formula>
C29H51N5O4

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.394105

$$$$

  SciTegic01210911002D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  2  0
  3 16  1  0
 15 17  1  0
  9 21  2  0
 10 21  1  0
 15 21  1  0
 11 22  1  0
 18 22  2  0
 13 23  1  0
 20 23  2  0
 12 24  2  0
 18 24  1  0
 25  4  1  1
 22 25  1  0
 19 26  1  0
 14 27  1  0
 25 28  1  0
 26 28  2  0
 28 29  1  0
 30 16  1  1
 17 30  1  0
 19 30  1  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 20 35  1  0
 27 35  2  0
 24 36  1  0
 26 37  1  0
 29 38  2  0
 29 41  1  0
 30 41  1  0
 27 42  1  0
 36 42  1  0
 39 42  2  0
 40 42  2  0
M  CHG  2  36  -1  37  -1
M  END
> <Source_Id>
33257

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tipranavir disodium (USAN)"

> <Canonical_Smiles>
CCC[C@@]1(CCc2ccccc2)CC(=C([C@@H](CC)c3cccc([N-]S(=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)[O-]

> <MMDid>
39773

> <Molecular_Formula>
C31H31F3N2O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
600.1894806

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
  8  9  1  0
  5 10  2  0
  8 11  2  0
  6 13  1  0
  9 13  1  1
 10 18  1  0
 11 18  1  0
  4 19  1  0
 11 19  1  0
 14 19  2  0
 15 19  2  0
 10 20  1  0
 12 20  1  0
 16 20  2  0
 17 20  2  0
M  END
> <Source_Id>
33258

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sezolamide hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(cc12)S(=O)(=O)N

> <MMDid>
39774

> <Molecular_Formula>
C11H18N2O4S3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.042871

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  9  1  0
  6  9  2  0
  7 10  1  0
  8 10  1  0
  5 11  1  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
  6 13  1  0
 10 13  2  0
 11 14  1  1
  3 15  1  0
 12 15  1  0
  4 16  1  0
 13 16  1  0
M  END
> <Source_Id>
33260

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimoxamine hydrochloride (USAN)"

> <Canonical_Smiles>
CC[C@H](N)Cc1cc(OC)c(C)cc1OC

> <MMDid>
39775

> <Molecular_Formula>
C13H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.157229

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
33262

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dioxadrol hydrochloride (USAN)"

> <Canonical_Smiles>
C1CCC(NC1)C2COC(O2)(c3ccccc3)c4ccccc4

> <MMDid>
39776

> <Molecular_Formula>
C20H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.172879

$$$$

  SciTegic01210911002D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  2  0
  7  5  1  1
  8  6  1  1
  1  9  1  0
  2 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  3 21  1  0
 15 21  1  1
 17 21  1  0
  4 22  1  0
 16 22  1  1
 18 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
 17 29  2  0
 18 30  2  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 15 41  1  0
  8 42  1  0
 16 42  1  0
 31 46  1  0
 32 46  2  0
 39 46  1  0
 43 46  1  0
 33 47  1  0
 34 47  2  0
 40 47  1  0
 44 47  1  0
 35 48  1  0
 36 48  2  0
 43 48  1  0
 45 48  1  0
 37 49  1  0
 38 49  2  0
 44 49  1  0
 45 49  1  0
M  CHG  4  23  -1  24  -1  31  -1  33  -1
M  END
> <Source_Id>
33268

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diquafosol sodium (JAN)"

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)[O-])N4C=CC(=NC4=O)[O-]

> <MMDid>
39777

> <Molecular_Formula>
C18H22N4O23P4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
785.960343

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  1  7  1  0
  2  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
  3 28  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 27 32  1  0
 29 32  1  0
 30 32  1  0
 31 32  1  0
M  CHG  1  28   1
M  END
> <Source_Id>
33271

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Disiquonium chloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC

> <MMDid>
39778

> <Molecular_Formula>
C27H60NO3Si

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
474.434795

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  2  0
  1 11  1  0
  2 11  1  0
  3 11  1  0
  7 12  2  0
 11 12  1  0
 12 13  2  0
  9 20  1  0
 14 20  1  0
 15 20  2  0
 16 20  2  0
 10 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  2  0
M  CHG  2  14  -1  17  -1
M  END
> <Source_Id>
33274

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Disufenton sodium (USAN/INN)"

> <Canonical_Smiles>
CC(C)(C)\N(\=O)=C\c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
39779

> <Molecular_Formula>
C11H13NO7S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
335.012248

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  5
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  6  1  0
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
33275

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ditiocade sodium (USAN)"

> <Canonical_Smiles>
CCON(CC)C(=S)[S-]

> <MMDid>
39780

> <Molecular_Formula>
C5H10NOS2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
164.019832

$$$$

  SciTegic01210911002D

 56 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 14 26  1  0
 19 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 37 39  1  0
 38 40  1  0
 35 44  1  0
 39 44  1  0
 42 44  1  0
 36 45  1  0
 40 45  1  0
 43 45  1  0
 41 46  1  0
 41 47  1  0
 46 48  1  0
 47 49  2  0
 48 50  2  0
 42 54  1  0
 47 54  1  0
 43 55  1  0
 48 55  1  0
 46 56  1  0
 51 56  1  0
 52 56  2  0
 53 56  2  0
M  CHG  2  23  -1  51  -1
M  END
> <Source_Id>
33280

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Docusate calcium (USP)"

> <Canonical_Smiles>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <MMDid>
39781

> <Molecular_Formula>
C40H74O14S2

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
842.450904

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  5  6  2  0
  8  9  1  0
  7 10  1  0
  1 14  1  0
  3 14  1  0
  4 15  1  0
  7 15  1  0
 12 15  2  0
  5 16  1  0
 11 16  2  0
 11 17  1  0
 13 18  1  0
 17 18  1  0
  6 19  1  0
 17 19  2  0
  8 20  1  0
 18 20  2  0
 16 21  1  0
 12 22  1  0
 14 22  2  0
  2 23  1  0
  9 23  1  0
 13 23  1  0
 10 24  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
33288

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dorastine hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CCc2c(C1)c3cc(Cl)ccc3n2CCc4ccc(C)nc4

> <MMDid>
39782

> <Molecular_Formula>
C20H22ClN3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.15022471

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4 10  1  0
  6 10  2  0
  7 11  1  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
  5 13  2  0
  6 13  1  0
  1 14  1  0
  2 14  1  0
 12 14  1  0
  7 15  1  0
  9 15  1  0
  8 16  1  0
  9 16  1  0
M  END
> <Source_Id>
33294

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Doxpicomine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)C(C1COCOC1)c2cccnc2

> <MMDid>
39783

> <Molecular_Formula>
C12H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.136828

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
M  CHG  4  25  -1  27  -1  28  -1  32  -1
M  END
> <Source_Id>
33296

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Doxycycline calcium (USP)"

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@@H]([O-])[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3([O-])C(=C2C(=O)c4c([O-])cccc14)O)[O-]

> <MMDid>
39784

> <Molecular_Formula>
C22H20N2O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
440.119772

$$$$

  SciTegic01210911002D

112121  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
 36 37  2  0
 36 38  1  0
 39 33  1  1
 37 40  1  0
 39 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 44  1  1
 46 47  1  1
 43 48  1  0
 44 48  1  0
 42 49  1  0
 46 49  1  0
 45 50  2  0
 47 50  1  0
 44 51  2  0
 45 52  1  0
 45 53  1  0
 46 54  1  0
 51 54  1  0
 52 54  1  0
 53 55  2  0
 34 56  1  0
 35 56  1  0
 47 56  1  1
 41 57  1  0
 48 58  2  0
 49 59  1  1
 50 60  1  0
 51 61  1  0
 52 62  2  0
 53 63  1  0
 54 64  1  1
 68 69  2  0
 68 70  1  0
 71 65  1  1
 69 72  1  0
 71 72  1  0
 70 73  2  0
 71 74  1  0
 72 75  2  0
 73 75  1  0
 74 76  1  1
 78 79  1  1
 75 80  1  0
 76 80  1  0
 74 81  1  0
 78 81  1  0
 77 82  2  0
 79 82  1  0
 76 83  2  0
 77 84  1  0
 77 85  1  0
 78 86  1  0
 83 86  1  0
 84 86  1  0
 85 87  2  0
 66 88  1  0
 67 88  1  0
 79 88  1  1
 73 89  1  0
 80 90  2  0
 81 91  1  1
 82 92  1  0
 83 93  1  0
 84 94  2  0
 85 95  1  0
 86 96  1  1
 97109  1  0
 98109  2  0
105109  1  0
106109  1  0
 99110  1  0
100110  2  0
105110  1  0
107110  1  0
101111  1  0
102111  2  0
106111  1  0
108111  1  0
103112  1  0
104112  2  0
107112  1  0
108112  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
33297

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Doxycycline fosfatex (USAN)"

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O.C[C@H]5[C@@H]6[C@@H](O)[C@@H]7[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]7(O)C(=C6C(=O)c8c(O)cccc58)O)O.C[C@H]9[
C@@H]%10[C@@H](O)[C@@H]%11[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]%11(O)C(=C%10C(=O)c%12c([O-])cccc9%12)O)O.OP%13(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O%13

> <MMDid>
39785

> <Molecular_Formula>
C66H75N6O36P4

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
6

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1651.316758

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  0
  3 21  1  0
 20 21  1  0
M  END
> <Source_Id>
33310

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dymanthine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCN(C)C

> <MMDid>
39786

> <Molecular_Formula>
C20H43N

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.339549

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  4 12  2  0
  6 12  1  0
  8 13  1  0
 10 13  2  0
  5 14  2  0
 12 14  1  0
 11 15  2  0
 13 15  1  0
 10 16  1  0
 17  7  1  1
 11 18  1  0
 16 18  2  0
 19 14  1  1
 15 19  1  0
 17 19  1  0
 16 20  1  0
  1 21  1  0
  9 21  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source_Id>
33316

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ecopipam hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CCc2cc(Cl)c(O)cc2[C@H]3[C@H]1CCc4ccccc34

> <MMDid>
39787

> <Molecular_Formula>
C19H20ClNO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.12334171

$$$$

  SciTegic01210911002D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  9 11  1  0
 10 12  2  0
  1 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  1  0
 13 16  1  0
 10 17  1  0
  9 18  1  0
 14 18  2  0
  8 19  1  0
 17 19  2  0
 13 20  1  0
 16 21  2  0
 17 21  1  0
 20 22  1  0
 15 23  1  0
 18 25  1  0
 23 25  2  0
 22 26  2  0
 24 26  1  0
 22 27  1  0
 24 28  2  0
 11 29  1  0
 19 29  1  0
 14 30  1  0
 23 30  1  0
 12 31  1  0
 21 31  1  0
 20 32  1  0
 24 32  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
33318

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Edaglitazone sodium (USAN)"

> <Canonical_Smiles>
Cc1oc(nc1CCOc2ccc(CC3SC(=O)N=C3[O-])c4sccc24)c5ccccc5

> <MMDid>
39788

> <Molecular_Formula>
C24H19N2O4S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
463.078076

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
M  CHG  3  14  -1  16  -1  18  -1
M  END
> <Source_Id>
33324

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Edetate trisodium (USAN)"

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
39789

> <Molecular_Formula>
C10H13N2O8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
289.065546

$$$$

  SciTegic01210911002D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 11 12  2  0
 13 14  2  0
  1 18  1  0
  2 19  1  0
 18 19  2  0
 11 20  1  0
 15 20  2  0
 15 21  1  0
 17 21  1  0
 12 22  1  0
 21 22  2  0
  9 23  2  0
 22 23  1  0
 10 24  2  0
 23 24  1  0
 16 25  1  0
 18 26  1  0
 20 27  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 16 28  1  0
 13 29  1  0
 27 29  2  0
 26 30  2  0
 26 31  1  0
  6 32  1  0
 17 32  1  0
 25 32  1  0
 25 33  2  0
 14 36  1  0
 27 36  1  0
 19 37  1  0
 30 37  1  0
 24 38  1  0
 31 38  1  0
 34 38  2  0
 35 38  2  0
M  END
> <Source_Id>
33327

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Edonentan (USAN)"

> <Canonical_Smiles>
CN(Cc1cc(ccc1c2ccccc2S(=O)(=O)Nc3noc(C)c3C)c4occn4)C(=O)CC(C)(C)C

> <MMDid>
39790

> <Molecular_Formula>
C28H32N4O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.209342

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  1 13  1  0
  9 13  2  0
 10 13  1  0
  2 14  1  0
  9 14  1  0
 11 14  2  0
  5 15  2  0
  6 15  1  0
 12 15  1  0
 10 16  2  0
 11 16  1  0
  7 17  2  0
  8 17  1  0
 12 18  1  0
  3 20  1  0
  4 20  1  0
 19 20  1  0
 16 21  1  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 17 25  1  0
 20 25  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
33332

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Efaproxiral sodium (USAN)"

> <Canonical_Smiles>
Cc1cc(C)cc(c1)N=C([O-])Cc2ccc(OC(C)(C)C(=O)O)cc2

> <MMDid>
39791

> <Molecular_Formula>
C20H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
340.154335

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
  1 16  2  0
  2 16  1  0
  3 17  2  0
  4 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
 15 20  1  0
 16 21  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
  9 24  1  0
 10 24  1  0
 13 24  1  0
 11 25  1  0
 12 25  1  0
 21 25  1  0
 20 26  2  0
 20 27  1  0
 14 28  1  0
 15 28  1  0
M  END
> <Source_Id>
33333

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Efletirizine dihydrochloride (USAN)"

> <Canonical_Smiles>
OC(=O)COCCN1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3

> <MMDid>
39792

> <Molecular_Formula>
C21H24F2N2O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1754994

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  3  4  1  0
  5  3  1  1
  4  5  1  0
  4  6  1  1
  2  8  1  0
  5  8  1  0
  7  8  1  0
  8  9  1  1
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  END
> <Source_Id>
33335

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eglumegad (USAN)"

> <Canonical_Smiles>
N[C@]1(CC[C@@H]2[C@H]([C@H]12)C(=O)O)C(=O)O

> <MMDid>
39793

> <Molecular_Formula>
C8H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.068809

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  1  0
  5  6  1  0
  1  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  1  0
  5 16  1  0
  7 16  1  0
  8 16  1  0
  3 17  1  0
 14 17  2  0
  4 18  1  0
 15 18  1  0
 19 13  1  1
 17 19  1  0
  6 20  1  0
 13 21  1  0
 18 22  1  1
 10 23  1  0
 11 23  1  0
  9 24  2  0
 14 24  1  0
 19 25  1  0
 22 25  2  0
 12 26  1  0
 15 26  1  0
 20 26  1  0
 20 27  2  0
 21 28  2  0
 21 29  1  0
 22 30  1  0
M  END
> <Source_Id>
33338

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Elarofiban (USAN)"

> <Canonical_Smiles>
OC(=O)C[C@@H](N=C(O)[C@H]1CCCN(C1)C(=O)CCC2CCNCC2)c3cccnc3

> <MMDid>
39794

> <Molecular_Formula>
C22H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.242356

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
  1 14  1  0
 10 14  2  0
  2 15  1  0
 12 15  2  0
 14 15  1  0
  3 16  1  0
  6 17  1  0
 13 17  2  0
  7 18  2  0
 13 18  1  0
 11 19  2  0
 12 19  1  0
  8 20  1  0
 17 20  1  0
  9 21  2  0
 16 22  1  0
 20 23  2  0
 21 23  1  0
 22 24  1  0
 18 25  1  0
 21 26  1  0
 22 27  2  0
 26 27  1  0
 16 28  2  0
 19 29  1  0
 24 29  1  0
 28 29  1  0
 23 30  1  0
 24 31  2  0
 25 32  2  0
 25 33  1  0
M  END
> <Source_Id>
33342

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eltrombopag olamine (JAN/USAN)"

> <Canonical_Smiles>
CC1=NN(C(=O)/C/1=N/Nc2cccc(c2O)c3cccc(c3)C(=O)O)c4ccc(C)c(C)c4

> <MMDid>
39795

> <Molecular_Formula>
C25H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.164106

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  4 16  2  0
 14 16  1  0
  6 17  1  0
 15 17  2  0
  7 18  1  0
 15 19  1  0
 18 19  2  0
  5 20  2  0
 16 20  1  0
 14 21  2  0
 21 22  1  0
 18 23  1  0
 19 24  1  0
  1 25  1  0
  8 25  1  0
  9 25  1  0
 10 26  1  0
 11 26  1  0
 20 26  1  0
 12 27  1  0
 17 27  1  0
 22 27  1  0
 22 28  2  0
 13 29  1  0
 21 29  1  0
M  END
> <Source_Id>
33346

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Elzasonan hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CCN(CC1)c2ccccc2\C=C\3/SCCN(C3=O)c4ccc(Cl)c(Cl)c4

> <MMDid>
39796

> <Molecular_Formula>
C22H23Cl2N3OS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
447.09388842

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  9  1  0
  8 10  1  0
 18  6  1  1
 17 18  1  0
  7 19  1  0
 13 19  2  0
  8 20  1  0
 14 20  2  0
 21 11  1  1
 12 21  1  0
 18 21  1  0
 15 22  2  0
 19 22  1  0
 16 23  2  0
 20 23  1  0
 24 11  1  1
 22 24  1  0
 25 12  1  1
 23 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 26 28  2  0
 16 29  1  0
 27 29  2  0
  9 30  1  0
 24 30  1  0
 10 31  1  0
 17 31  1  0
 25 31  1  0
  2 32  1  0
 26 32  1  0
  3 33  1  0
 27 33  1  0
  4 34  1  0
 28 34  1  0
  5 35  1  0
 29 35  1  0
M  END
> <Source_Id>
33348

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Emetine hydrochloride (USP)"

> <Canonical_Smiles>
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)cc45

> <MMDid>
39797

> <Molecular_Formula>
C29H40N2O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
480.298808

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7 11  1  0
  9 11  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
  2 13  1  0
  3 13  1  0
  5 13  1  0
 10 13  1  0
  4 14  1  0
 12 14  1  0
M  CHG  1  13   1
M  END
> <Source_Id>
33349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Emilium tosylate (USAN)"

> <Canonical_Smiles>
CC[N+](C)(C)Cc1cccc(OC)c1

> <MMDid>
39798

> <Molecular_Formula>
C12H20NO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
194.155038

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 11  1  0
 10 12  1  0
 15 17  1  0
 16 17  1  0
 13 18  2  0
 14 18  1  0
  7 19  2  0
  8 20  2  0
 19 20  1  0
 13 21  1  0
 14 22  2  0
 21 23  2  0
 22 23  1  0
  9 24  1  0
 10 24  1  0
 15 24  1  0
 11 25  1  0
 12 25  1  0
 19 25  1  0
 17 26  1  0
  1 27  1  0
 20 27  1  0
  2 28  1  0
 21 28  1  0
  3 29  1  0
 22 29  1  0
  4 30  1  0
 23 30  1  0
 16 31  1  0
 18 31  1  0
M  END
> <Source_Id>
33354

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enciprazine hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccccc1N2CCN(CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2

> <MMDid>
39799

> <Molecular_Formula>
C23H32N2O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.226038

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 10  2  0
  5 10  1  0
  8 11  2  0
  9 11  1  0
  6 12  1  0
 11 12  1  0
  8 13  1  0
 10 14  1  0
 13 16  2  0
 15 16  1  0
 12 17  2  0
 13 18  1  0
 17 18  1  0
  7 19  1  0
  9 19  1  0
 14 19  1  0
 14 20  2  0
M  END
> <Source_Id>
33356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Endralazine mesylate (USAN)"

> <Canonical_Smiles>
NN=C1NN=C2CCN(CC2=C1)C(=O)c3ccccc3

> <MMDid>
39800

> <Molecular_Formula>
C14H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.12766

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  7  8  1  0
  6  9  2  0
  4 13  2  0
  5 13  1  0
 11 13  1  0
  6 14  1  0
 10 14  2  0
 12 14  1  0
  7 15  1  0
 10 15  1  0
  8 16  1  0
 16 11  1  1
  9 17  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 21  2  0
 20 21  1  0
 19 22  1  0
 20 23  2  0
 16 24  1  0
 17 24  1  0
 18 25  1  0
 20 25  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
33358

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Englitazone sodium (USAN)"

> <Canonical_Smiles>
[O-]C1=NC(=O)SC1Cc2ccc3O[C@H](Cc4ccccc4)CCc3c2

> <MMDid>
39801

> <Molecular_Formula>
C20H18NO3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
352.100191

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  1  0
  1  7  1  0
  2  7  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
M  CHG  2  18  -1  20  -1
M  END
> <Source_Id>
33362

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enloplatin (USAN/INN)"

> <Canonical_Smiles>
NCC1(CN)CCOCC1.[O-]C(=O)C2(CCC2)C(=O)[O-]

> <MMDid>
39802

> <Molecular_Formula>
C13H22N2O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
286.151775

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  1  4  2  0
  5  6  1  0
  1  9  1  0
  7  9  2  0
  2 10  1  0
  8 10  2  0
  5 11  1  0
  7 12  1  0
  3 13  1  0
  8 14  1  0
 13 14  2  0
  4 15  1  0
 12 15  2  0
 11 16  2  0
 12 16  1  0
 11 17  1  0
  9 18  1  0
 13 19  1  0
 14 20  1  0
 10 21  1  0
 17 21  2  0
 16 22  1  0
 17 23  1  0
  6 26  1  0
 15 26  1  0
 24 26  2  0
 25 26  2  0
M  CHG  1  22  -1
M  END
> <Source_Id>
33364

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enolicam sodium (USAN)"

> <Canonical_Smiles>
OC(=Nc1ccc(Cl)c(Cl)c1)C2=C([O-])c3cc(Cl)ccc3S(=O)(=O)CC2

> <MMDid>
39803

> <Molecular_Formula>
C17H11Cl3NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
429.94688913

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  6  3  1  1
  5  6  1  0
  2  7  1  0
  5  7  1  0
  2  8  1  0
  6  8  1  0
  9 10  2  0
  9 11  1  0
 12 13  2  0
  4 14  2  0
  9 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  2  0
 12 16  1  0
  4 17  1  0
  7 17  1  1
 10 17  1  0
  3 18  1  0
  8 19  1  1
 11 20  1  0
M  END
> <Source_Id>
33369

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Entecavir hydrate (JAN)"

> <Canonical_Smiles>
OC[C@H]1[C@H](O)C[C@H](C1=C)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
39804

> <Molecular_Formula>
C12H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.11749

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
 16 19  1  0
  4 20  1  0
  5 20  1  0
 16 20  1  0
 17 20  1  0
 10 24  1  0
 12 24  1  0
 11 25  1  0
 14 25  1  0
 13 26  1  0
 18 26  1  0
 15 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  2  0
M  CHG  1  21  -1
M  END
> <Source_Id>
33370

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Entsufon sodium (USAN)"

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)[O-])cc1

> <MMDid>
39805

> <Molecular_Formula>
C20H33O6S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
401.199237

$$$$

  SciTegic01210911002D

 39 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  7 15  1  0
 13 16  1  0
 14 17  1  0
  8 21  2  0
 18 21  1  0
 13 22  1  0
 14 22  1  0
  9 23  2  0
 10 24  2  0
 19 25  2  0
 23 25  1  0
 20 26  2  0
 24 26  1  0
 11 27  2  0
 23 27  1  0
 12 28  2  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 15 33  2  0
 21 33  1  0
 31 34  2  0
 32 34  1  0
  1 35  1  0
 19 35  1  0
 27 35  1  0
 16 36  1  0
 17 36  1  0
 18 36  1  0
 20 37  1  0
 22 37  1  0
 28 37  1  0
 31 38  1  0
 32 39  2  0
M  END
> <Source_Id>
33374

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enzastaurin hydrochloride (USAN)"

> <Canonical_Smiles>
Cn1cc(C2=C(C(=O)N=C2O)c3cn(C4CCN(Cc5ccccn5)CC4)c6ccccc36)c7ccccc17

> <MMDid>
39806

> <Molecular_Formula>
C32H29N5O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.232125

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 10 12  1  0
  4 16  1  0
  5 16  2  0
  6 16  1  0
  7 17  2  0
  8 17  1  0
 13 18  2  0
 14 19  2  0
 18 19  1  0
 13 20  1  0
 14 21  1  0
 20 21  2  0
 18 22  1  0
 15 23  2  0
 19 23  1  0
 15 24  1  0
 22 24  2  0
 17 25  1  0
 22 25  1  0
  2 26  1  0
  9 26  1  0
  3 27  1  0
 10 27  1  0
 11 28  1  0
 20 28  1  0
 12 29  1  0
 21 29  1  0
M  END
> <Source_Id>
33379

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Erlotinib hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
COCCOc1cc2ncnc(Nc3ccc(cc3)C#C)c2cc1OCCOC

> <MMDid>
39807

> <Molecular_Formula>
C22H23N3O4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.168857

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
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  4  6  2  0
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 10 13  2  0
  4 14  1  0
  9 14  2  0
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 16 17  2  0
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 16 25  1  0
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 12 34  1  0
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 13 35  1  0
 21 35  1  0
 14 36  1  0
 18 36  1  0
 32 36  1  0
 23 37  1  0
 19 38  1  0
 33 38  1  0
M  END
> <Source_Id>
33385

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Razaxaban hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)Cc1nccn1c2ccc(N=C(O)c3cc(nn3c4ccc5ONC(=N)c5c4)C(F)(F)F)c(F)c2

> <MMDid>
39808

> <Molecular_Formula>
C24H20F4N8O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
2

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.1645348

$$$$

  SciTegic01210911002D

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 10  7  1  1
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 22 32  1  1
M  END
> <Source_Id>
33386

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Epitetracycline hydrochloride (USP)"

> <Canonical_Smiles>
CN(C)[C@H]1[C@H]2C[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=N)O)C(=O)c4c(O)cccc4[C@@]3(C)O

> <MMDid>
39809

> <Molecular_Formula>
C22H24N2O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.153268

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
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  4 10  1  0
  5 10  2  0
  6 10  2  0
  3 11  1  0
  7 11  1  0
  8 11  2  0
  9 11  2  0
M  CHG  2   4  -1   7  -1
M  END
> <Source_Id>
33392

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eprodisate disodium (USAN)"

> <Canonical_Smiles>
[O-]S(=O)(=O)CCCS(=O)(=O)[O-]

> <MMDid>
39810

> <Molecular_Formula>
C3H6O6S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
201.959484

$$$$

  SciTegic01210911002D

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 86 88  1  0
 76 89  1  0
 77 89  1  0
 78 89  2  0
 87 89  1  0
M  CHG  4  70  -1  71  -1  73  -1  74  -1
M  END
> <Source_Id>
33395

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eritoran tetrasodium (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=N[C@@H]1[C@H](OP(=O)(O)O)O[C@@H](CO[C@H]2O[C@@H](COC)[C@H](OP(=O)([O-])[O-])[C@@H](OCC[C@H](CCCCCCC)OC)[C@@H]2N=C([O-])CCCCCCCCC\C=C/CCCCCC)[C@H](O)[C@H]1OCCCCCCCCCC)[O-]

> <MMDid>
39811

> <Molecular_Formula>
C66H122N2O19P2

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1308.809511

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
  4 11  1  0
  6 12  1  0
  2 13  1  0
  8 13  1  0
  3 14  1  0
  9 14  2  0
 10 15  1  0
 13 16  2  0
 14 16  1  0
 15 17  1  1
 16 18  1  0
 17 18  2  0
 11 19  1  0
 12 19  1  0
 15 19  1  0
 17 20  1  0
M  END
> <Source_Id>
33396

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ropivacaine hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CCCN1CCCC[C@@H]1C(=Nc2c(C)cccc2C)O

> <MMDid>
39812

> <Molecular_Formula>
C17H26N2O

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.204513

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  9  1  1  1
 10  2  1  1
  4 11  1  0
  6 11  2  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 13  1  0
  7 14  1  0
 10 15  1  0
  9 16  1  0
 15 16  1  0
  9 18  1  0
 17 18  2  0
 14 19  1  1
 15 20  1  1
 11 21  1  0
 17 22  1  0
  8 23  1  0
 14 23  1  0
 12 24  1  0
 19 24  2  0
 16 25  1  1
 17 25  1  0
 20 25  1  0
 10 26  1  0
 19 27  1  0
 20 28  2  0
 21 29  2  0
 21 30  1  0
 22 31  2  0
 22 32  1  0
 13 33  1  1
 18 33  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
33397

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ertapenem sodium (USAN)"

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2[C@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@H](C3)C(=Nc4cccc(c4)C(=O)O)[O-]

> <MMDid>
39813

> <Molecular_Formula>
C22H24N3O7S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
474.132949

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 18  2  1  1
 16 18  1  0
 19  3  1  1
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 20  4  1  1
 21  5  1  1
 22  6  1  1
 23  7  1  1
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 25 14  1  1
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 22 29  1  0
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 23 31  1  0
 21 32  1  0
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 28 34  1  0
 35  8  1  1
 16 35  1  0
 32 35  1  0
 36  9  1  1
 17 36  1  0
 31 36  1  0
 37 10  1  1
 25 37  1  0
 30 37  1  0
 11 38  1  0
 12 38  1  0
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 28 40  1  1
 30 41  1  1
 31 42  1  1
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 35 44  1  0
 37 45  1  0
 13 46  1  0
 36 46  1  0
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 34 47  1  0
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 26 48  1  0
 25 49  1  0
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 26 50  1  1
 29 50  1  1
 32 51  1  1
 34 51  1  1
 53 54  2  0
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 55 59  2  0
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 58 65  1  0
 61 66  1  0
 62 67  2  0
 62 68  1  0
 63 69  2  0
 57 70  1  0
 63 70  1  0
M  END
> <Source_Id>
33400

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Erythromycin salnacedin (USAN)"

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O.CC(=N[C@H](CSC(=O)c4cccc
c4O)C(=O)O)O

> <MMDid>
39814

> <Molecular_Formula>
C49H80N2O18S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1016.512689

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  3  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  1
 18 26  1  0
 21 26  1  0
M  END
> <Source_Id>
33402

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Esoxybutynin chloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c2ccccc2

> <MMDid>
39815

> <Molecular_Formula>
C22H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.230394

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  9  1  0
  8 10  1  0
  5 11  1  0
  6 13  2  0
  8 13  1  0
  7 14  2  0
 12 14  1  0
 13 14  1  0
  9 15  1  0
 10 15  1  0
 12 15  1  0
  2 17  1  0
 11 17  1  0
 16 17  2  0
M  END
> <Source_Id>
33403

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Esproquin hydrochloride (USAN)"

> <Canonical_Smiles>
CCS(=O)CCCN1CCc2ccccc2C1

> <MMDid>
39816

> <Molecular_Formula>
C14H21NOS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.134385

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
 11  1  1  1
  6 11  1  0
  6 12  1  0
  7 12  1  0
  4 13  1  0
  8 14  1  0
  5 15  2  0
  9 16  1  0
 10 17  1  0
  7 18  1  0
 13 19  2  0
 15 19  1  0
 14 20  1  0
 16 20  1  0
 21 22  2  0
 13 23  1  0
 21 23  1  0
 14 24  2  0
 21 24  1  0
 19 25  1  0
 22 25  1  0
 20 26  2  0
 22 26  1  0
  8 27  1  0
  9 27  1  0
 17 27  1  0
 12 28  1  1
 10 29  1  0
 17 30  2  0
 23 31  2  0
 24 32  1  0
 25 33  2  0
 26 34  1  0
 27 35  1  1
  2 36  1  0
 15 36  1  0
 11 37  1  0
 18 37  1  0
 16 38  1  1
 18 38  1  1
M  END
> <Source_Id>
33409

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Esorubicin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)C[C@@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <MMDid>
39817

> <Molecular_Formula>
C27H29NO10

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.179149

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  3  0
  5  6  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  9 14  1  0
 13 14  2  0
  5 15  2  0
 13 15  1  0
  6 16  2  0
 14 16  1  0
 17  7  1  1
 16 17  1  0
 18  8  1  1
 19  2  1  1
 10 19  1  0
 18 19  1  0
  4 20  1  0
 11 20  1  0
 19 20  1  0
 12 21  1  0
 17 21  1  0
 18 21  1  0
 20 22  1  1
  3 23  1  0
 15 23  1  0
M  END
> <Source_Id>
33410

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Estrazinol hydrobromide (USAN)"

> <Canonical_Smiles>
COc1ccc2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)N3CCc2c1

> <MMDid>
39818

> <Molecular_Formula>
C20H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.188529

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
  3 13  1  0
  4 13  1  0
 10 13  1  0
 12 14  1  0
M  END
> <Source_Id>
33412

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etafedrine hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(C)C(C)C(O)c1ccccc1

> <MMDid>
39819

> <Molecular_Formula>
C12H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.146664

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  3 10  1  0
  9 10  2  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  9 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 13 16  1  0
 11 17  1  0
 14 18  1  0
 17 18  2  0
  2 19  1  0
 12 19  1  0
M  END
> <Source_Id>
33420

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ethoxazene hydrochloride (USAN)"

> <Canonical_Smiles>
CCOc1ccc(cc1)N=Nc2ccc(N)cc2N

> <MMDid>
39820

> <Molecular_Formula>
C14H16N4O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.132411

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  3  0
  3  4  1  0
  5  6  1  0
  2 10  1  0
  7 11  1  0
 10 11  2  0
  8 13  3  0
  4 14  1  0
 12 14  2  0
  5 15  1  0
 12 15  1  0
  8 16  1  0
 12 16  1  0
  9 17  2  0
 10 17  1  0
  9 18  1  0
 11 18  1  0
  6 19  1  0
  7 19  1  0
M  END
> <Source_Id>
33431

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etintidine hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1CSCCNC(=NCC#C)NC#N

> <MMDid>
39821

> <Molecular_Formula>
C12H16N6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.115715

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  4 11  1  0
  8 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  8 13  1  0
M  END
> <Source_Id>
33435

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etoformin hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCNC(=NCC)NC(=N)N

> <MMDid>
39822

> <Molecular_Formula>
C8H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.164045

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
  7 16  1  0
 15 16  2  0
  8 17  2  0
 15 17  1  0
  3 18  1  0
 16 20  1  0
 18 21  2  0
  9 22  1  0
 11 22  1  0
 12 22  1  0
 13 23  1  0
 14 23  1  0
 17 23  1  0
  4 24  1  0
 18 24  1  0
 19 24  1  0
 10 25  1  0
 19 25  1  0
 21 25  1  0
 19 26  2  0
M  END
> <Source_Id>
33437

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etoperidone hydrochloride (USAN)"

> <Canonical_Smiles>
CCN1C(=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C1=O)CC

> <MMDid>
39823

> <Molecular_Formula>
C19H28ClN5O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.19823771

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 12 15  1  0
 14 15  1  0
  2 16  1  0
 13 16  1  0
 11 17  1  0
 14 17  1  0
 12 18  1  0
 16 18  1  0
 15 19  1  0
 16 19  1  0
M  END
> <Source_Id>
33440

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Etoxadrol hydrochloride (USAN)"

> <Canonical_Smiles>
CCC1(OCC(O1)C2CCCCN2)c3ccccc3

> <MMDid>
39824

> <Molecular_Formula>
C16H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.172879

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  1 12  1  0
 10 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
  3 17  1  0
 11 17  1  0
  4 18  1  0
 12 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  2  0
 14 21  1  0
 16 21  1  0
M  END
> <Source_Id>
33443

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eucatropine hydrochloride (USP)"

> <Canonical_Smiles>
CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2

> <MMDid>
39825

> <Molecular_Formula>
C17H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.183444

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  7  9  1  0
  8 10  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  4 17  1  0
 15 17  1  0
  7 18  1  0
 13 18  1  0
 17 18  1  0
 11 19  2  0
 12 19  1  0
 11 20  1  0
 14 20  2  0
  5 21  1  0
 12 21  2  0
  6 22  1  0
 19 22  1  0
 13 23  1  0
 20 24  1  0
 23 24  1  0
 14 25  1  0
 22 25  2  0
  9 26  1  0
 15 26  1  0
 23 26  1  0
 24 27  1  1
 10 28  1  0
 21 28  1  0
M  END
> <Source_Id>
33444

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Euprocin hydrochloride (USAN)"

> <Canonical_Smiles>
CCC1CN2CCC1CC2[C@@H](O)c3cnc4ccc(OCCC(C)C)cc4c3

> <MMDid>
39826

> <Molecular_Formula>
C24H34N2O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.262028

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
  2 14  1  0
  8 15  1  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 17 18  1  0
 12 19  1  0
 14 19  1  0
 16 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
33445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Exaprolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)COc1ccccc1C2CCCCC2

> <MMDid>
39827

> <Molecular_Formula>
C18H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.219829

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  5 10  1  0
  5 11  1  0
  7 11  2  0
  4 12  1  0
  6 12  2  0
  6 13  1  0
  9 13  2  0
 10 13  1  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
 11 15  1  0
 12 16  1  0
M  END
> <Source_Id>
33447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fadolmidine hydrochloride (USAN)"

> <Canonical_Smiles>
Oc1ccc2CCC(Cc3cnc[nH]3)c2c1

> <MMDid>
39828

> <Molecular_Formula>
C13H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.110613

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  3 12  2  0
  9 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  4 15  2  0
 12 15  1  0
 11 16  1  0
 15 16  1  0
 13 17  1  0
 10 18  1  0
 16 18  2  0
 11 19  1  0
 14 19  1  0
M  END
> <Source_Id>
33448

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Famotine hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1ccc(OCC2=NCCc3ccccc23)cc1

> <MMDid>
39829

> <Molecular_Formula>
C16H14ClNO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.07639171

$$$$

  SciTegic01210911002D

 69 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 12 14  2  0
  7 15  1  0
  8 16  1  0
  1 22  1  0
  2 22  1  0
  3 23  1  0
  4 23  1  0
 24  5  1  1
 11 25  2  0
 12 25  1  0
 17 25  1  0
 18 26  1  0
 19 26  2  0
 13 27  2  0
 14 27  1  0
 28  9  1  1
 29 17  1  1
 30 18  1  1
 10 31  1  0
 20 32  1  0
 22 33  1  0
 23 34  1  0
 28 35  1  0
 29 36  1  0
 31 37  1  1
 33 38  1  0
 34 39  1  0
 30 40  1  0
 24 41  1  0
 42 43  2  0
 42 44  1  0
  6 45  1  0
 20 45  1  0
 19 46  1  0
 21 46  2  0
 15 47  1  0
 42 47  1  0
 21 48  1  0
 26 48  1  0
 24 49  1  0
 37 49  2  0
 28 50  1  0
 32 50  2  0
 29 51  1  0
 38 51  2  0
 30 52  1  0
 39 52  2  0
 33 53  1  1
 35 53  2  0
 34 54  1  1
 36 54  2  0
 16 55  1  0
 31 55  1  0
 40 55  1  0
 27 56  1  0
 32 57  1  0
 35 58  1  0
 36 59  1  0
 37 60  1  0
 38 61  1  0
 39 62  1  0
 40 63  2  0
 41 64  2  0
 41 65  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
M  END
> <Source_Id>
33449

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Saralasin acetate (USAN)"

> <Canonical_Smiles>
CNCC(=N[C@H](CCCNC(=N)N)C(=N[C@H](C(C)C)C(=N[C@H](Cc1ccc(O)cc1)C(=N[C@H](C(C)C)C(=N[C@H](Cc2cnc[nH]2)C(=O)N3CCC[C@@H]3C(=N[C@H](C)C(=O)O)O)O)O)O)O)O.CC(=O)O

> <MMDid>
39830

> <Molecular_Formula>
C44H69N13O12

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.518867

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  4  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  2 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  2  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
 17 18  1  0
 12 19  1  0
 10 20  2  0
 16 20  1  0
 15 21  1  0
 16 21  1  0
 21 22  2  0
 14 23  1  0
 19 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 22 29  1  0
 24 30  2  0
 24 31  1  0
 13 34  1  0
 19 34  1  0
 13 35  1  0
 23 35  1  0
 20 36  1  0
 29 36  1  0
 32 36  2  0
 33 36  2  0
M  CHG  1  31  -1
M  END
> <Source_Id>
33451

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fandosentan potassium (USAN)"

> <Canonical_Smiles>
CCc1cc(cc2OCOc12)C3=C(N(c4ccccc4C(F)(F)F)S(=O)(=O)c5ccccc35)C(=O)[O-]

> <MMDid>
39831

> <Molecular_Formula>
C25H17F3NO6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
516.0723206

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
 11 14  1  0
  9 15  2  0
 10 15  1  0
 13 16  2  0
 15 16  1  0
 12 18  1  0
 17 18  2  0
 16 19  1  0
 17 19  1  0
 13 20  1  0
 17 20  1  0
M  END
> <Source_Id>
33452

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fanetizole mesylate (USAN)"

> <Canonical_Smiles>
C(Cc1ccccc1)N=C2NC(=CS2)c3ccccc3

> <MMDid>
39832

> <Molecular_Formula>
C17H16N2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.103419

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  5  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
 14 15  1  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
 16 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
M  END
> <Source_Id>
33453

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fantridone hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCCN1C(=O)c2ccccc2c3ccccc13

> <MMDid>
39833

> <Molecular_Formula>
C18H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.157563

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  5  9  1  0
  8  9  2  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 10 14  1  0
  6 15  1  0
  7 15  1  0
M  END
> <Source_Id>
33472

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenmetozole hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1ccc(OCC2=NCCN2)cc1Cl

> <MMDid>
39834

> <Molecular_Formula>
C10H10Cl2N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.01701842

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  7  1  0
  5  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 12  1  0
  8 13  1  0
 11 13  2  0
  9 14  2  0
 10 14  1  0
 10 15  2  0
 11 15  1  0
  1 16  1  0
  6 16  1  0
 10 16  1  0
  9 17  1  0
 11 18  1  0
M  END
> <Source_Id>
33474

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenobam (USAN)"

> <Canonical_Smiles>
CN1CC(=NC1=NC(=Nc2cccc(Cl)c2)O)O

> <MMDid>
39835

> <Molecular_Formula>
C11H11ClN4O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.05705371

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  6 13  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  2  0
 13 20  1  0
 18 21  1  0
 19 22  1  0
 14 24  2  0
 15 24  1  0
 16 25  2  0
 17 25  1  0
 18 26  1  0
 19 26  1  0
 24 27  1  0
 25 27  1  0
 26 27  1  0
 20 28  1  0
 23 28  2  0
 21 29  1  0
 22 29  1  0
 23 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
 35 42  1  0
 38 43  1  0
 39 44  2  0
 40 45  1  0
 41 46  2  0
 42 49  1  0
 47 50  1  0
 48 51  1  0
 43 53  2  0
 44 53  1  0
 45 54  2  0
 46 54  1  0
 47 55  1  0
 48 55  1  0
 53 56  1  0
 54 56  1  0
 55 56  1  0
 49 57  1  0
 52 57  2  0
 50 58  1  0
 51 58  1  0
 52 58  1  0
 59 63  1  0
 60 63  1  0
 61 63  2  0
 62 63  2  0
 64 68  1  0
 65 68  1  0
 66 68  2  0
 67 68  2  0
M  END
> <Source_Id>
33475

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenoctimine sulfate (USAN)"

> <Canonical_Smiles>
CCCCCCCC\N=C/N1CCC(CC1)C(c2ccccc2)c3ccccc3.CCCCCCCC\N=C/N4CCC(CC4)C(c5ccccc5)c6ccccc6.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
39836

> <Molecular_Formula>
C54H80N4O8S2

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
976.541758

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3 10  2  0
  4 10  1  0
  7 10  1  0
  5 11  2  0
  6 11  1  0
 12 13  2  0
 12 14  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 11 17  1  0
  9 18  2  0
 12 18  1  0
  9 19  1  0
 13 19  1  0
 15 20  2  0
 16 20  1  0
  7 21  1  0
 13 21  1  0
 15 21  1  0
  8 22  1  0
 14 22  1  0
 15 22  1  0
 14 23  2  0
M  END
> <Source_Id>
33478

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenprinast hydrochloride (USAN)"

> <Canonical_Smiles>
CC1(C)CN2C(=O)c3nc[nH]c3N(Cc4ccc(Cl)cc4)C2=N1

> <MMDid>
39837

> <Molecular_Formula>
C16H16ClN5O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.10433771

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  9 11  1  0
 10 11  1  0
  7 13  1  0
 12 13  2  0
  8 14  2  0
 12 14  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
M  END
> <Source_Id>
33484

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenyripol hydrochloride (USAN)"

> <Canonical_Smiles>
OC(CNc1ncccn1)c2ccccc2

> <MMDid>
39838

> <Molecular_Formula>
C12H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.105862

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  1  6  1  0
  2  7  2  0
  2  8  1  0
  3  9  2  0
  3 10  1  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 27 28  1  0
 13 30  2  0
 14 30  1  0
 15 31  2  0
 16 31  1  0
 17 32  2  0
 18 32  1  0
 19 33  2  0
 20 33  1  0
 21 35  1  0
 22 35  1  0
 30 35  1  0
 34 35  1  0
 23 36  1  0
 29 36  1  0
 31 36  1  0
 32 36  1  0
 29 37  3  0
 24 38  1  0
 25 38  1  0
 26 38  1  0
 34 39  2  0
 27 40  1  0
 33 40  1  0
 28 41  1  0
 34 41  1  0
M  END
> <Source_Id>
33487

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fetoxylate hydrochloride (USAN)"

> <Canonical_Smiles>
O=C(OCCOc1ccccc1)C2(CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC2)c5ccccc5

> <MMDid>
39839

> <Molecular_Formula>
C36H36N2O3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.272593

$$$$

  SciTegic01210911002D

 40 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  8  1  0
  4  9  2  0
  7 10  2  0
  7 11  1  0
  5 12  1  0
  6 13  1  0
  8 18  2  0
  9 18  1  0
 19 15  1  1
 17 19  1  0
 20 16  1  1
 19 20  1  0
 14 21  2  0
 18 21  1  0
 10 22  1  0
 11 23  2  0
 20 24  1  0
 22 24  2  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 27 29  1  0
 14 31  1  0
 28 31  2  0
 21 32  1  0
 26 32  2  0
 25 33  1  0
 30 33  2  0
 12 34  1  0
 15 34  1  0
 16 34  1  0
 13 35  1  0
 29 35  1  0
 30 35  1  0
 29 36  2  0
 30 37  1  0
  1 38  1  0
 22 38  1  0
 17 39  1  0
 23 39  1  0
 27 40  1  0
 28 40  1  0
M  END
> <Source_Id>
33492

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fiduxosin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cccc2OC[C@@H]3CN(CCCCN4C(=Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)O)C[C@@H]3c12

> <MMDid>
39840

> <Molecular_Formula>
C30H29N5O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
555.194026

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 11  1  0
 10 11  2  0
  7 12  2  0
 10 12  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
  3 18  1  0
  8 18  1  0
  9 19  1  0
 12 19  1  0
 13 19  1  0
 13 20  2  0
  4 21  1  0
 13 21  1  0
M  END
> <Source_Id>
33507

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flubanilate hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F

> <MMDid>
39841

> <Molecular_Formula>
C14H19F3N2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.1398626

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  9 10  2  0
  2 17  2  0
  3 17  1  0
  1 18  1  0
 15 18  1  0
  4 19  1  0
 11 19  2  0
  5 20  1  0
 12 20  2  0
  6 21  2  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 18 23  2  0
 12 24  1  0
 22 24  2  0
 13 25  1  0
 17 25  1  0
 14 26  1  0
 22 26  1  0
 19 27  1  0
 20 28  1  0
 23 29  1  0
 24 30  1  0
 21 31  1  0
  9 32  1  0
 13 32  1  0
 16 32  2  0
 10 33  1  0
 14 33  1  0
 16 33  1  0
 25 34  2  0
 15 35  1  0
 26 35  1  0
M  CHG  1  32   1
M  END
> <Source_Id>
33511

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fludazonium chloride (USAN/INN)"

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)C[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c4ccc(Cl)cc4Cl)c2

> <MMDid>
39842

> <Molecular_Formula>
C26H20Cl4FN2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
551.02684104

$$$$

  SciTegic01210911002D

 28 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  8  4  1  1
  9  5  1  1
  8  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  8 13  1  0
  9 14  1  0
 10 14  1  0
 15 16  2  0
 15 17  1  0
 16 20  1  0
 17 21  2  0
 22 18  1  1
 23 19  1  1
 22 23  1  0
 20 24  2  0
 21 24  1  0
 20 25  1  0
 18 26  1  0
 19 26  1  0
 21 27  1  0
 22 27  1  0
 23 28  1  0
 24 28  1  0
M  END
> <Source_Id>
33529

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fluparoxan hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1cccc2O[C@@H]3CNC[C@H]3Oc12.Fc4cccc5O[C@@H]6CNC[C@H]6Oc45

> <MMDid>
39843

> <Molecular_Formula>
C20H20F2N2O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.1391144

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  4 12  2  0
 10 12  1  0
  6 13  1  0
 11 13  2  0
 11 14  1  0
  5 15  2  0
 12 15  1  0
  7 16  1  0
 14 16  2  0
 10 17  2  0
 14 17  1  0
 13 18  1  0
  1 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
  9 21  1  0
 17 21  1  0
M  END
> <Source_Id>
33537

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fluradoline hydrochloride (USAN)"

> <Canonical_Smiles>
CNCCSC1=Cc2ccccc2Oc3ccc(F)cc13

> <MMDid>
39844

> <Molecular_Formula>
C17H16FNOS

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.0936632

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  5  8  1  0
  6  8  1  0
  7  8  2  0
M  CHG  2   4  -1   5  -1
M  END
> <Source_Id>
33553

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosfonet sodium (USAN/INN)"

> <Canonical_Smiles>
OP(=O)([O-])CC(=O)[O-]

> <MMDid>
39845

> <Molecular_Formula>
C2H3O5P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
137.970714

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  4  7  1  1
  5  8  1  1
  6  9  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 17 20  1  0
M  CHG  3  10  -1  11  -1  13  -1
M  END
> <Source_Id>
33554

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fosfructose trisodium (USAN)"

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)C(O)(COP(=O)(O)[O-])O[C@H]1COP(=O)([O-])[O-]

> <MMDid>
39846

> <Molecular_Formula>
C6H11O12P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
336.970932

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  6  2  0
  5  7  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 10  1  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
 10 12  1  0
 11 13  2  0
 12 13  1  0
  8 17  1  0
 13 17  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 18 19  1  0
M  CHG  2  14  -1  15  -1
M  END
> <Source_Id>
33556

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fospropofol disodium (USAN)"

> <Canonical_Smiles>
CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-]

> <MMDid>
39847

> <Molecular_Formula>
C13H19O5P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
286.095914

$$$$

  SciTegic01210911002D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
 11 12  2  0
  6 13  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 16 11  1  1
 17 14  1  1
 10 18  1  0
 19  1  1  1
 12 19  1  0
 17 19  1  0
 13 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  0
 16 27  1  0
 18 27  1  0
 17 28  1  0
 24 29  1  0
 25 29  1  0
 26 29  2  0
 28 29  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
33559

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fostriecin sodium (USAN)"

> <Canonical_Smiles>
C[C@@](O)(\C=C\[C@@H]1CC=CC(=O)O1)[C@H](C[C@H](O)\C=C/C=C\C=C\CO)OP(=O)(O)[O-]

> <MMDid>
39848

> <Molecular_Formula>
C19H26O9P

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
429.130898

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  2  8  1  0
  6  8  2  0
  3  9  1  0
  7  9  1  0
  6 10  1  0
  7 11  1  0
 10 11  1  0
  4 12  1  0
 10 12  2  0
  5 13  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
  1 16  1  0
  9 16  1  1
 12 17  1  0
 13 17  1  0
 14 18  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
33561

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Frovatriptan succinate (USAN)"

> <Canonical_Smiles>
CN[C@H]1CCc2[nH]c3ccc(cc3c2C1)C(=N)O.OC(=O)CCC(=O)O

> <MMDid>
39849

> <Molecular_Formula>
C18H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.163772

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  1  7  2  0
  6  7  1  0
  2  8  2  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  6 11  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  2  0
  7 15  1  0
  8 15  1  0
  5 16  1  0
  9 16  1  0
M  END
> <Source_Id>
33564

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Furazolium chloride (USAN/INN)"

> <Canonical_Smiles>
O=N(=O)c1oc(cc1)C2=CSC3=NCCN23

> <MMDid>
39850

> <Molecular_Formula>
C9H7N3O3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
237.020813

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  3 10  1  0
  6 10  1  0
  7 10  2  0
  2 11  1  0
  6 11  1  0
  9 11  2  0
  7 12  1  0
  8 12  1  0
  4 13  1  0
 12 13  2  0
  8 14  2  0
 14 15  1  0
  5 16  2  0
  9 16  1  0
 15 17  1  0
 15 18  2  0
 13 19  1  0
 14 19  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
33566

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Furegrelate sodium (USAN)"

> <Canonical_Smiles>
[O-]C(=O)c1oc2ccc(Cc3cccnc3)cc2c1

> <MMDid>
39851

> <Molecular_Formula>
C15H10NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
252.06552

$$$$

  SciTegic01210911002D

 62 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  1  0
  4 16  2  0
  5 16  1  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
  6 23  1  0
  8 23  1  0
 10 23  1  0
  7 24  1  0
 11 24  1  0
 12 24  1  0
  9 25  1  0
 13 25  1  0
 17 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
 21 32  2  0
 21 33  1  0
 22 34  2  0
 22 35  1  0
 14 36  1  0
 15 36  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 43  1  0
 37 44  1  0
 38 44  1  0
 39 45  1  0
 40 46  1  1
 41 47  1  1
 42 48  1  1
 43 49  1  1
 51 53  1  0
 52 54  1  0
 53 55  1  0
 54 56  1  0
 55 56  1  0
 50 57  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  1
 54 60  1  1
 55 61  1  1
 56 62  1  1
M  CHG  3  27  -1  29  -1  31  -1
M  END
> <Source_Id>
33573

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meglumine gadobenate (JAN)"

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(COCc1ccccc1)C(=O)O

> <MMDid>
39852

> <Molecular_Formula>
C36H62N5O21

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
900.392088

$$$$

  SciTegic01210911002D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  7 24  2  0
  8 24  1  0
  9 25  2  0
 10 25  1  0
 17 26  1  0
 23 26  1  0
 11 27  1  0
 12 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 13 33  1  0
 14 33  1  0
 24 33  1  0
 25 33  1  0
 15 34  1  0
 17 34  1  0
 18 34  1  0
 16 35  1  0
 19 35  1  0
 20 35  1  0
 21 36  1  0
 22 36  1  0
 26 36  1  0
 28 37  2  0
 28 38  1  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 31 43  2  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 23 49  1  0
 27 50  1  0
 47 51  1  0
 48 51  2  0
 49 51  1  0
 50 51  1  0
M  CHG  6  38  -1  40  -1  42  -1  44  -1  46  -1  47  -1
M  END
> <Source_Id>
33575

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadofosveset trisodium (USAN)"

> <Canonical_Smiles>
[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(COP(=O)([O-])OC1CCC(CC1)(c2ccccc2)c3ccccc3)N(CC(=O)[O-])CC(=O)[O-]

> <MMDid>
39853

> <Molecular_Formula>
C33H38N3O14P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
731.20585

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3 16  2  0
  4 16  1  0
  9 16  1  0
  9 17  1  0
 10 17  1  0
  5 18  2  0
  6 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
  7 24  1  0
 10 24  1  0
 11 24  1  0
  8 25  1  0
 12 25  1  0
 13 25  1  0
 14 26  1  0
 15 26  1  0
 17 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 21 32  1  0
 22 33  2  0
 22 34  1  0
 23 35  2  0
 23 36  1  0
  2 37  1  0
 18 37  1  0
M  CHG  5  28  -1  30  -1  32  -1  34  -1  36  -1
M  END
> <Source_Id>
33576

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadoxetate sodium (JAN)"

> <Canonical_Smiles>
CCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1

> <MMDid>
39854

> <Molecular_Formula>
C23H28N3O11

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
522.169642

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  1 11  1  0
  7 12  1  0
 12  9  1  1
  5 13  2  0
  9 14  1  0
 11 14  2  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 13 17  1  0
 16 17  2  0
 12 18  1  0
 17 18  1  0
 10 19  2  0
 11 19  1  0
 10 20  1  0
 14 20  1  0
  2 21  1  0
 15 21  1  0
 16 21  1  0
 18 22  2  0
M  END
> <Source_Id>
33578

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Galdansetron hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1C[C@@H]2CCc3c(C2=O)c4ccccc4n3C

> <MMDid>
39855

> <Molecular_Formula>
C18H19N3O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.152812

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
  3 11  2  0
  6 11  1  0
  7 12  1  0
  9 12  1  0
  8 13  2  0
  9 13  1  0
  3 14  1  0
  4 14  1  0
  7 14  1  0
  1 15  1  0
  2 16  1  0
  8 17  1  0
  4 18  1  0
  5 18  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
33581

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ganciclovir sodium (USAN)"

> <Canonical_Smiles>
OCC(CO)OCn1cnc2C(=NC(=N)Nc12)[O-]

> <MMDid>
39856

> <Molecular_Formula>
C9H12N5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
254.088381

$$$$

  SciTegic01210911002D

 70 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  3  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 14 21  1  0
 13 22  1  0
 23 33  1  0
 24 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  1  0
 27 35  2  0
 28 36  2  0
 29 36  1  0
 30 37  2  0
 34 37  1  0
 31 38  2  0
 35 38  1  0
 32 39  2  0
 40 23  1  1
 37 40  1  0
 26 41  1  0
 27 42  1  0
 30 43  1  0
 41 43  2  0
 31 44  1  0
 42 44  2  0
 24 45  1  0
 25 46  2  0
 28 47  1  0
 29 48  2  0
 32 49  1  0
 50 36  1  1
 38 50  1  0
 45 51  2  0
 46 51  1  0
 47 52  2  0
 48 52  1  0
 39 53  1  0
 39 54  1  0
 55  1  1  1
 17 55  1  0
 19 55  1  0
 40 55  1  0
 56  2  1  1
 18 56  1  0
 20 56  1  0
 50 56  1  0
 49 57  2  0
 53 58  2  0
  3 59  1  0
 41 59  1  0
  4 60  1  0
 42 60  1  0
  5 61  1  0
 43 61  1  0
  6 62  1  0
 44 62  1  0
  7 63  1  0
 45 63  1  0
  8 64  1  0
 46 64  1  0
  9 65  1  0
 47 65  1  0
 10 66  1  0
 48 66  1  0
 11 67  1  0
 51 67  1  0
 12 68  1  0
 52 68  1  0
 21 69  1  0
 49 69  1  0
 22 70  1  0
 53 70  1  0
M  CHG  2  55   1  56   1
M  END
> <Source_Id>
33583

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gantacurium chloride (USAN/INN)"

> <Canonical_Smiles>
COc1cc2CC[N@@+](C)(CCCOC(=O)\C(=C\C(=O)OCCC[N@@+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3c5cc(OC)c(OC)c(OC)c5)\Cl)[C@@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
39857

> <Molecular_Formula>
C53H69ClN2O14

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
992.44483371

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 15  1  0
  2 15  1  0
  9 15  1  0
 13 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 14 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
 11 21  1  0
 12 21  1  0
M  CHG  2  18  -1  20  -1
M  END
> <Source_Id>
33585

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gemcabene calcium (USAN)"

> <Canonical_Smiles>
CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-]

> <MMDid>
39858

> <Molecular_Formula>
C16H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
300.192577

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 14 16  1  0
 15 17  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
  6 20  1  0
 18 20  2  0
  7 21  2  0
 18 21  1  0
  8 22  1  0
 10 22  1  0
 11 22  1  0
 12 23  1  0
 13 23  1  0
 18 23  1  0
  9 24  1  0
 16 24  1  0
 17 24  1  0
 16 25  2  0
 17 26  2  0
M  END
> <Source_Id>
33588

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gepirone hydrochloride (USAN)"

> <Canonical_Smiles>
CC1(C)CC(=O)N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C1

> <MMDid>
39859

> <Molecular_Formula>
C19H29N5O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.232125

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  1
  4 11  1  1
  5 12  1  1
  6 13  1  1
  7 14  2  0
  7 15  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
33596

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gluceptate sodium (USAN)"

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]

> <MMDid>
39860

> <Molecular_Formula>
C7H13O8

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
225.060496

$$$$

  SciTegic01210911002D

 89 93  0  0  0  0            999 V2000
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  3  7  1  0
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  5  9  1  0
  6 10  1  0
 11 13  1  0
 12 14  2  0
 15 16  1  0
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 46 66  2  0
 37 67  1  0
 49 67  2  0
 39 68  1  0
 52 68  2  0
 40 69  1  0
 51 69  2  0
 41 70  1  0
 48 70  2  0
 42 71  1  0
 50 71  2  0
 18 72  1  0
 43 72  1  0
 54 72  1  0
 27 73  1  0
 33 74  1  0
 44 75  1  0
 45 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 49 80  1  0
 50 81  1  0
 51 82  1  0
 52 83  1  0
 53 84  1  0
 54 85  2  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
M  END
> <Source_Id>
33604

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gonadorelin acetate (USAN)"

> <Canonical_Smiles>
CC(C)CC(N=C(O)CN=C(O)C(Cc1ccc(O)cc1)N=C(O)C(CO)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(Cc4cnc[nH]4)N=C(O)C5CCC(=N5)O)C(=NC(CCCNC(=N)N)C(=O)N6CCCC6C(=NCC(=N)O)O)O.CC(=O)O

> <MMDid>
39861

> <Molecular_Formula>
C57H79N17O15

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
17

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1241.594158

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  1  8  1  0
  2  8  2  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
  4 12  1  0
  9 12  1  0
  5 13  1  0
  6 13  1  0
  7 13  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  2  0
M  END
> <Source_Id>
33608

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Guanacline sulfate (USAN)"

> <Canonical_Smiles>
CC1=CCN(CCNC(=N)N)CC1.OS(=O)(=O)O

> <MMDid>
39862

> <Molecular_Formula>
C9H20N4O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.120527

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  7 12  1  0
  9 12  1  0
M  END
> <Source_Id>
33613

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Guanoctine hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)NC(=N)N

> <MMDid>
39863

> <Molecular_Formula>
C9H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
171.173547

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  9  1  0
  7  9  1  0
  5 10  1  0
  6 11  2  0
  5 12  2  0
 11 12  1  0
  6 13  1  0
 10 13  2  0
 14  4  1  1
  2 15  1  0
 14 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  3 19  1  0
 14 19  1  0
  8 20  2  0
 13 20  1  0
  7 21  1  0
  8 21  1  0
 16 21  1  0
  9 22  2  0
 15 23  1  1
 16 24  2  0
M  END
> <Source_Id>
33621

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Halofuginone hydrobromide (USAN)"

> <Canonical_Smiles>
O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O

> <MMDid>
39864

> <Molecular_Formula>
C16H17BrClN3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.01418231

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source_Id>
33623

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hetaflur (USAN/INN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN

> <MMDid>
39865

> <Molecular_Formula>
C16H35N

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.276949

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  6 12  2  0
  7 14  2  0
  8 14  1  0
 10 15  1  0
 13 15  1  0
  9 16  2  0
 14 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 15 22  1  0
 17 22  1  0
 12 23  1  0
 16 23  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
33624

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Heteronium bromide (USAN/INN)"

> <Canonical_Smiles>
C[N+]1(C)CCC(C1)OC(=O)C(O)(c2ccccc2)c3cccs3

> <MMDid>
39866

> <Molecular_Formula>
C18H22NO3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
332.132589

$$$$

  SciTegic01210911002D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
  5  6  1  0
  7 11  2  0
  8 12  2  0
  9 13  2  0
 10 14  2  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  2  0
 18 28  2  0
 27 28  1  0
 19 29  2  0
 20 30  2  0
 29 30  1  0
 21 31  2  0
 27 31  1  0
 22 32  2  0
 28 32  1  0
 23 33  2  0
 29 33  1  0
 24 34  2  0
 30 34  1  0
 31 35  1  0
 32 35  1  0
 33 36  1  0
 34 36  1  0
  1 37  1  0
  2 37  1  0
 25 37  1  0
 35 37  1  0
  3 38  1  0
  4 38  1  0
 26 38  1  0
 36 38  1  0
M  CHG  2  37   1  38   1
M  END
> <Source_Id>
33625

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hexafluorenium bromide (USAN)"

> <Canonical_Smiles>
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2c3ccccc13)C4c5ccccc5c6ccccc46

> <MMDid>
39867

> <Molecular_Formula>
C36H42N2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
502.335896

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6 10  1  0
  9 10  1  0
  7 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  8 15  1  0
 11 15  1  0
M  END
> <Source_Id>
33626

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hexaminolevulinate hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCOC(=O)CCC(=O)CN

> <MMDid>
39868

> <Molecular_Formula>
C11H21NO3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.152144

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  9 13  2  0
 10 14  2  0
 13 14  1  0
  9 15  1  0
 10 16  1  0
 15 16  2  0
 13 17  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 12 20  2  0
 14 20  1  0
 12 21  1  0
 17 21  2  0
  5 22  1  0
  6 22  1  0
 17 22  1  0
  7 23  1  0
  8 23  1  0
 18 23  1  0
 18 24  2  0
 19 25  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 16 27  1  0
 11 28  1  0
 18 28  1  0
M  END
> <Source_Id>
33634

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hoquizil hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)(C)O)c2cc1OC

> <MMDid>
39869

> <Molecular_Formula>
C19H26N4O5

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.190321

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  6  7  1  0
  2  8  2  0
  3  8  1  0
  6  8  1  0
  4  9  2  0
  5  9  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
33636

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Hydroxyamphetamine hydrobromide (USP)"

> <Canonical_Smiles>
CC(N)Cc1ccc(O)cc1

> <MMDid>
39870

> <Molecular_Formula>
C9H13NO

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.099714

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
  9 18  1  0
 12 18  1  0
 13 18  1  0
 14 18  2  0
  9 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
M  CHG  1  12  -1
M  END
> <Source_Id>
33641

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ibandronate sodium (USAN)"

> <Canonical_Smiles>
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]

> <MMDid>
39871

> <Molecular_Formula>
C9H22NO7P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
318.086604

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 19 21  1  0
 20 22  2  0
 16 24  1  0
 17 24  1  0
 23 24  1  0
 18 25  1  0
 19 26  2  0
 20 26  1  0
 23 26  1  0
 21 27  2  0
 22 27  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  CHG  2  15  -1  30  -1
M  END
> <Source_Id>
33643

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ibuprofen aluminum (USAN)"

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=O)[O-].CC(C)Cc2ccc(cc2)C(C)C(=O)[O-]

> <MMDid>
39872

> <Molecular_Formula>
C26H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
410.244612

$$$$

  SciTegic01210911002D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 15  1  0
 14 16  1  0
  9 21  2  0
 10 21  1  0
 18 21  1  0
 11 22  2  0
 23 19  1  1
 12 24  2  0
 22 24  1  0
 17 25  1  0
 23 26  1  0
  1 27  1  0
  2 27  1  0
 17 27  1  0
 13 28  1  0
 14 28  1  0
 20 28  1  0
 22 28  1  0
 27 29  1  0
 23 30  1  0
 25 30  2  0
 15 31  1  0
 16 31  1  0
 26 31  1  0
 20 32  1  0
 24 32  1  0
 25 33  1  0
 26 34  2  0
 18 37  1  0
 19 37  1  0
  3 38  1  0
 32 38  1  0
 35 38  2  0
 36 38  2  0
M  END
> <Source_Id>
33644

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ibutamoren mesylate (USAN)"

> <Canonical_Smiles>
CC(C)(N)CC(=N[C@@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C)O

> <MMDid>
39873

> <Molecular_Formula>
C28H38N4O5S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
542.256292

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
 10 11  1  0
  9 12  1  0
  6 13  1  0
  7 16  2  0
  9 16  1  0
  8 17  2  0
 14 17  1  0
 16 17  1  0
 18 14  1  1
 15 19  2  0
 20 10  1  1
 18 20  1  0
 21 11  1  1
 12 22  1  0
 18 23  1  0
 21 23  1  0
 19 24  1  0
 23 25  1  1
 13 26  1  0
 24 26  2  0
 19 27  1  0
 25 27  2  0
 22 28  2  0
 22 29  1  0
 24 30  1  0
 15 31  1  0
 25 31  1  0
 20 32  1  0
 21 32  1  0
M  CHG  1  29  -1
M  END
> <Source_Id>
33651

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ifetroban sodium (USAN)"

> <Canonical_Smiles>
CCCCCN=C(O)c1coc(n1)[C@@H]2[C@H](Cc3ccccc3CCC(=O)[O-])[C@@H]4CC[C@@H]2O4

> <MMDid>
39874

> <Molecular_Formula>
C25H31N2O5

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
439.222749

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
 10 13  2  0
  8 14  1  0
  9 15  2  0
 16 17  1  0
 10 18  1  0
 11 20  2  0
 12 20  1  0
 13 20  1  0
 16 21  1  0
 17 21  1  0
 19 21  1  0
 14 22  2  0
 15 22  1  0
  3 23  1  0
 18 23  1  0
 22 23  1  0
  2 24  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
33652

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Igmesine hydrochloride (USAN)"

> <Canonical_Smiles>
CCC(C\C=C\c1ccccc1)(N(C)CC2CC2)c3ccccc3

> <MMDid>
39875

> <Molecular_Formula>
C23H29N

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.229999

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  7  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  1  0
 10 12  1  0
  6 13  1  0
  7 14  1  0
  9 14  2  0
 12 15  2  0
 13 16  2  0
 15 16  1  0
  8 17  1  0
  9 17  1  0
 11 17  1  0
 13 18  1  0
M  END
> <Source_Id>
33657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imazodan hydrochloride (USAN)"

> <Canonical_Smiles>
OC1=NN=C(CC1)c2ccc(cc2)n3ccnc3

> <MMDid>
39876

> <Molecular_Formula>
C13H12N4O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.101111

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  9 10  1  0
  3 13  1  0
 11 13  2  0
  4 14  1  0
 12 14  2  0
  5 15  2  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
  7 20  1  0
 17 20  2  0
  8 21  1  0
 17 21  1  0
  9 22  1  0
 18 22  2  0
 10 23  1  0
 18 23  1  0
 15 24  1  0
 19 24  2  0
 16 25  1  0
 19 25  1  0
 19 26  1  0
M  END
> <Source_Id>
33659

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imidocarb hydrochloride (USAN)"

> <Canonical_Smiles>
OC(=Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4

> <MMDid>
39877

> <Molecular_Formula>
C19H20N6O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.169859

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 11  1  0
 10 11  1  0
  5 12  2  0
  6 13  2  0
 12 13  1  0
  9 14  1  0
  7 15  1  0
 14 15  2  0
  2 16  1  0
  8 16  1  0
 14 16  1  0
 10 17  1  0
 12 17  1  0
 11 18  1  0
 13 18  1  0
M  END
> <Source_Id>
33661

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imiloxan hydrochloride (USAN)"

> <Canonical_Smiles>
CCn1ccnc1CC2COc3ccccc3O2

> <MMDid>
39878

> <Molecular_Formula>
C14H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.121178

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  1 11  1  0
  3 12  1  0
  7 12  2  0
  8 13  1  0
 11 13  2  0
 14 15  2  0
  7 16  1  0
  9 16  2  0
  4 17  1  0
 14 17  1  0
  5 18  1  0
 14 18  1  0
 10 19  2  0
 11 19  1  0
  9 20  1  0
 12 20  1  0
 10 21  1  0
 13 21  1  0
  6 22  1  0
  8 22  1  0
M  END
> <Source_Id>
33663

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Impromidine hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1CSCCNC(=N)NCCCc2cnc[nH]2

> <MMDid>
39879

> <Molecular_Formula>
C14H23N7S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.173564

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  1 14  1  0
  2 14  1  0
  8 15  2  0
  9 16  2  0
 15 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 16 18  1  0
 12 20  1  0
 17 20  1  0
 18 20  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 14 22  1  0
 19 23  1  0
M  END
> <Source_Id>
33666

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indecainide hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCCCC1(C(=N)O)c2ccccc2c3ccccc13

> <MMDid>
39880

> <Molecular_Formula>
C20H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.188863

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  8  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  9 11  1  0
 10 11  1  0
  4 12  1  0
  9 12  2  0
 10 13  1  0
  6 14  1  0
  7 15  1  0
 12 15  1  0
 13 16  2  0
  1 17  1  0
  8 17  1  0
  2 18  1  0
 13 18  1  0
M  END
> <Source_Id>
33672

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indorenate hydrochloride (USAN)"

> <Canonical_Smiles>
COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12

> <MMDid>
39881

> <Molecular_Formula>
C13H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
248.116093

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  2  0
 14 15  1  0
  8 16  2  0
 12 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 16 18  1  0
 13 19  1  0
 14 19  1  0
 17 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 15 20  1  0
M  END
> <Source_Id>
33674

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indriline hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCC1(C=Cc2ccccc12)c3ccccc3

> <MMDid>
39882

> <Molecular_Formula>
C19H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.167399

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  4  6  2  0
  7  8  3  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 14 15  2  0
  8 16  1  0
  9 17  2  0
 14 17  1  0
 10 18  2  0
 15 18  1  0
 11 19  2  0
 17 19  1  0
 12 20  2  0
 18 20  1  0
 13 21  2  0
 19 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 16 22  1  0
M  END
> <Source_Id>
33678

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Intriptyline hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CC#CC=C1c2ccccc2C=Cc3ccccc13

> <MMDid>
39883

> <Molecular_Formula>
C21H19N

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.151749

$$$$

  SciTegic01210911002D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  7  1  0
  6  8  1  0
 10 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  9 15  1  0
 12 16  2  0
 10 17  1  0
 11 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
 10 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
  2 31  1  0
 21 31  2  0
  4 32  1  0
 22 32  2  0
  6 33  1  0
 23 33  2  0
  8 34  2  0
 19 34  1  0
  3 35  1  0
  7 35  1  0
 20 35  1  0
  5 36  1  0
  7 37  2  0
  8 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  CHG  1  38  -1
M  END
> <Source_Id>
33700

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ioxaglate sodium (USAN)"

> <Canonical_Smiles>
CN=C(O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=NCC(=Nc2c(I)c(C(=O)O)c(I)c(C(=NCCO)O)c2I)[O-])O)c1I

> <MMDid>
39884

> <Molecular_Formula>
C24H20I6N5O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1267.557449

$$$$

  SciTegic01210911002D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 11 17  1  0
 12 18  1  0
 19 21  1  0
 20 22  1  0
 23 27  2  0
 24 28  2  0
 15 29  1  0
 23 29  1  0
 16 30  1  0
 24 30  1  0
 13 31  1  0
 25 31  2  0
 14 32  1  0
 26 32  2  0
 23 33  1  0
 25 33  1  0
 24 34  1  0
 26 34  1  0
 17 35  1  0
 19 35  1  0
 20 35  1  0
 18 36  1  0
 21 36  1  0
 22 36  1  0
 25 37  1  0
 26 38  1  0
M  END
> <Source_Id>
33703

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ipexidine mesylate (USAN)"

> <Canonical_Smiles>
CCCCCCN=C(O)NC(=N)NCCCN1CCN(CCCNC(=N)NC(=NCCCCCC)O)CC1

> <MMDid>
39885

> <Molecular_Formula>
C26H54N10O2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
10

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.44312

$$$$

  SciTegic01210911002D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  3  4  1  0
  3  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  6 17  1  0
 10 18  2  0
 10 19  1  0
 22 23  1  0
 22 26  1  0
 24 27  2  0
 26 27  1  0
 24 28  1  0
 23 29  1  0
 26 30  2  0
 28 31  2  0
 30 31  1  0
 27 32  1  0
 28 33  1  0
 30 34  1  0
 25 35  2  0
 31 35  1  0
 20 36  1  0
 21 36  1  0
 25 36  1  0
 29 37  2  0
 29 38  1  0
M  CHG  2  19  -1  38  -1
M  END
> <Source_Id>
33704

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ipodate calcium"

> <Canonical_Smiles>
CN(C)\C=N\c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)\C=N\c2c(I)cc(I)c(CCC(=O)[O-])c2I

> <MMDid>
39886

> <Molecular_Formula>
C24H24I6N4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1193.605466

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
  5 14  1  0
 10 14  2  0
 11 15  1  0
 12 15  1  0
 11 16  2  0
 14 16  1  0
 10 17  1  0
 15 17  2  0
  6 19  1  0
  7 19  1  0
  8 19  1  0
 18 20  2  0
  9 21  1  0
 17 21  1  0
 13 22  1  0
 18 22  1  0
 16 23  1  0
 18 23  1  0
M  END
> <Source_Id>
33709

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Iproxamine hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)OC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C

> <MMDid>
39887

> <Molecular_Formula>
C18H29NO4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.209659

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  1  0
  1  6  1  0
  2  7  1  0
  5  8  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
 12 14  1  0
 13 15  1  0
  6 16  2  0
  7 17  2  0
 16 17  1  0
 16 18  1  0
  8 20  1  0
 19 20  2  0
  9 21  2  0
 19 21  1  0
 10 22  1  0
 12 22  1  0
 13 22  1  0
 14 23  1  0
 15 23  1  0
 19 23  1  0
 11 24  1  0
 18 24  1  0
 18 25  2  0
 17 28  1  0
 24 28  1  0
 26 28  2  0
 27 28  2  0
M  END
> <Source_Id>
33710

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ipsapirone hydrochloride (USAN)"

> <Canonical_Smiles>
O=C1N(CCCCN2CCN(CC2)c3ncccn3)S(=O)(=O)c4ccccc14

> <MMDid>
39888

> <Molecular_Formula>
C19H23N5O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.152161

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 11  2  0
  6 12  1  0
  9 12  1  0
  7 13  2  0
  9 13  1  0
  6 14  1  0
  8 14  1  1
 10 14  1  0
  1 15  1  0
  3 16  1  1
  4 17  1  1
  7 18  1  0
 10 19  2  0
  2 20  1  0
  8 20  1  0
  5 21  1  0
 10 21  1  0
M  END
> <Source_Id>
33714

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isatoribine (USAN)"

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C(=O)SC3=C2NC(=N)N=C3O

> <MMDid>
39889

> <Molecular_Formula>
C10H12N4O6S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.047757

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  5 11  2  0
  8 12  2  0
 11 12  1  0
  7 13  1  0
 10 13  2  0
 10 14  1  0
  6 15  2  0
  8 15  1  0
 11 16  1  0
 14 16  1  0
 12 17  1  0
 14 17  2  0
  1 19  1  0
 13 19  1  0
  2 20  1  0
  9 20  1  0
 18 20  2  0
M  END
> <Source_Id>
33720

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isomazole hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc(ccc1c2nc3cnccc3[nH]2)S(=O)C

> <MMDid>
39890

> <Molecular_Formula>
C14H13N3O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.072848

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  2  0
  2  7  1  0
  3  8  1  0
  5 11  1  0
  9 11  2  0
 12  4  1  1
  9 13  1  0
 12 13  1  0
 14 10  1  1
 12 14  1  0
  6 15  1  0
 13 15  2  0
  7 16  1  0
  8 16  1  0
 14 16  1  0
 11 17  1  0
 10 18  1  0
 15 18  1  0
M  END
> <Source_Id>
33721

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isomolpan hydrochloride (USAN)"

> <Canonical_Smiles>
CCCN1CCC[C@H]2[C@H]1COc3ccc(O)cc23

> <MMDid>
39891

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  7  9  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
  3 16  1  0
  4 16  1  0
 10 16  1  0
 11 18  1  0
 12 18  1  0
 13 18  1  0
 17 18  1  0
  5 19  1  0
  6 19  1  0
 14 19  1  0
 17 20  2  0
 15 21  1  0
 17 21  1  0
M  END
> <Source_Id>
33722

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isomylamine hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCOC(=O)C1(CCC(C)C)CCCCC1

> <MMDid>
39892

> <Molecular_Formula>
C18H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
297.266779

$$$$

  SciTegic01210911002D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 17 18  2  0
  9 20  1  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  1  0
 19 24  2  0
 19 25  1  0
 18 26  1  0
 25 26  2  0
 20 27  2  0
 21 27  1  0
 25 27  1  0
  5 28  1  0
  6 28  1  0
 22 28  2  0
  7 29  1  0
  8 29  1  0
 23 29  1  0
 24 36  1  0
 30 36  2  0
 31 36  1  0
 32 36  2  0
 26 37  1  0
 33 37  1  0
 34 37  2  0
 35 37  2  0
M  CHG  3  28   1  31  -1  33  -1
M  END
> <Source_Id>
33725

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Isosulfan blue (USAN)"

> <Canonical_Smiles>
CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(ccc3S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
39893

> <Molecular_Formula>
C27H31N2O6S2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
543.161806

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
 10 12  1  0
 11 13  2  0
 14 15  2  0
  7 16  1  0
  7 17  1  0
  1 20  1  0
  2 20  1  0
  3 21  1  0
 10 21  2  0
 11 21  1  0
  8 22  2  0
  9 22  1  0
 19 22  1  0
 12 23  2  0
 13 23  1  0
 14 24  1  0
 18 24  2  0
 15 25  1  0
 18 26  1  0
 25 26  2  0
 27 20  1  1
 27 28  1  0
 23 29  1  0
 25 30  1  0
 24 31  1  0
 16 32  1  0
 26 33  1  0
 28 33  2  0
 17 34  1  0
 27 34  1  0
 29 34  1  0
 19 35  1  0
 28 35  1  0
 30 35  1  0
 29 36  2  0
 30 37  2  0
M  END
> <Source_Id>
33731

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ispinesib mesylate (USAN)"

> <Canonical_Smiles>
CC(C)[C@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4

> <MMDid>
39894

> <Molecular_Formula>
C30H33ClN4O2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.22920371

$$$$

  SciTegic01210911002D

 53 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
  2 12  1  0
 13 14  1  0
 15 16  1  0
 21  3  1  1
 17 21  1  0
 22  4  1  1
 18 22  1  0
 23  5  1  1
 17 23  1  0
 24  6  1  1
 25  7  1  1
 26  8  1  1
 19 27  1  0
 24 27  1  0
 28 18  1  1
 29 13  1  1
 11 30  1  0
 12 31  1  0
 21 32  1  0
 28 32  1  0
 25 33  1  0
 26 33  1  0
 24 34  1  0
 25 34  1  0
 22 35  1  0
 26 36  1  0
 37  9  1  1
 15 37  1  0
 29 37  1  0
 38 10  1  1
 14 38  1  0
 35 38  1  0
 39 16  1  1
 19 39  1  0
 20 40  1  0
 23 40  1  0
 27 41  1  1
 30 42  2  0
 31 43  2  0
 36 44  2  0
 36 45  1  0
 40 46  1  1
 20 47  1  0
 30 47  1  0
 28 48  1  0
 35 48  1  1
 31 49  1  0
 33 49  1  1
 29 50  1  0
 38 50  1  0
 34 51  1  1
 39 51  1  0
 32 52  1  1
 40 52  1  0
 37 53  1  0
 39 53  1  0
M  CHG  1  45  -1
M  END
> <Source_Id>
33744

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Laidlomycin propionate potassium (USAN)"

> <Canonical_Smiles>
CCC(=O)OC[C@]1(O)O[C@H]([C@H](C)C[C@@H]1C)[C@@H]2C[C@@H](C)[C@H](O2)[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@@H](C)[C@H](OC(=O)CC)[C@@H](C)C(=O)[O-])O4

> <MMDid>
39895

> <Molecular_Formula>
C40H65O13

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
753.441971

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
 12 16  1  0
 13 17  2  0
 15 18  1  0
 19 20  1  0
 14 21  1  0
 15 22  1  0
 20 22  2  0
 16 23  2  0
 17 23  1  0
 19 23  1  0
 20 24  1  0
 21 25  2  0
 18 26  1  0
 21 26  1  0
M  CHG  2  23   1  24  -1
M  END
> <Source_Id>
33748

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lapyrium chloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCCN=C([O-])C[n+]1ccccc1

> <MMDid>
39896

> <Molecular_Formula>
C21H34N2O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.256943

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 17  1  0
 16 18  2  0
 14 20  2  0
 16 20  1  0
 15 21  2  0
 19 21  1  0
 20 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
M  CHG  1  22   1
M  END
> <Source_Id>
33753

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lauryl isoquinolinium bromide (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCC[n+]1ccc2ccccc2c1

> <MMDid>
39897

> <Molecular_Formula>
C21H32N

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
298.254023

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  8 10  1  0
  9 11  2  0
  3 12  1  0
 13 15  1  0
 14 16  1  0
 17 18  1  0
 21  1  1  1
 20 21  1  0
  8 22  2  0
  9 22  1  0
 19 22  1  0
 10 23  2  0
 11 23  1  0
  5 24  1  0
  6 25  2  0
  7 26  2  0
 24 27  2  0
 25 27  1  0
 23 28  1  0
 19 29  3  0
 12 30  2  0
 26 30  1  0
 13 31  1  0
 14 31  1  0
 21 31  1  0
 15 32  1  0
 16 32  1  0
 24 32  1  0
 20 33  1  0
 26 33  1  0
 28 33  1  0
 28 34  2  0
 17 35  1  0
 25 35  1  0
 18 36  1  0
 27 36  1  0
M  END
> <Source_Id>
33756

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lecozotan hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@@H](CN(C(=O)c1ccc(cc1)C#N)c2ccccn2)N3CCN(CC3)c4cccc5OCCOc45

> <MMDid>
39898

> <Molecular_Formula>
C28H29N5O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.22704

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  9 10  1  0
 11 12  1  0
  5 14  1  0
 13 14  2  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 13 18  1  0
 15 18  2  0
 17 19  2  0
 15 20  1  0
 19 20  1  0
 16 21  2  0
 19 21  1  0
  9 22  1  0
 10 23  1  0
 16 23  1  0
 20 24  2  0
  3 25  1  0
  4 25  1  0
 11 25  1  0
 12 26  1  0
 17 26  1  0
 24 26  1  0
 14 27  1  0
 18 28  1  0
 21 28  1  0
M  END
> <Source_Id>
33757

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ledoxantrone trihydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCn1nc2c3ccc(O)cc3Sc4c(NCCN)ccc1c24

> <MMDid>
39899

> <Molecular_Formula>
C21H27N5OS

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.193631

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  6  8  1  0
  3  9  1  0
  7  9  2  0
 10  5  1  1
  2 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
  7 17  1  0
 11 18  2  0
 12 19  1  1
 13 20  1  1
 14 21  1  1
  8 22  1  0
 11 22  1  0
  9 23  1  0
 15 23  1  1
 10 24  1  0
 15 24  1  0
 25 26  2  0
 25 30  1  0
 27 30  2  0
 28 31  1  0
 28 32  2  0
 30 32  1  0
 27 33  1  0
 31 33  2  0
 34 29  1  1
 26 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 29 40  1  0
 31 41  1  0
 35 42  2  0
 36 43  1  1
 37 44  1  1
 38 45  1  1
 32 46  1  0
 35 46  1  0
 33 47  1  0
 39 47  1  1
 34 48  1  0
 39 48  1  0
M  END
> <Source_Id>
33763

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Esculoside (JAN)"

> <Canonical_Smiles>
OC[C@@H]1O[C@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@@H](O)[C@H](O)[C@H]1O.OC[C@@H]4O[C@H](Oc5cc6C=CC(=O)Oc6cc5O)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
39900

> <Molecular_Formula>
C30H32O18

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.15887

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
  7 16  2  0
 13 16  1  0
  7 17  1  0
 14 17  2  0
  8 18  2  0
 12 18  1  0
 10 19  1  0
 11 19  1  0
  6 20  1  0
  8 20  1  0
 13 20  1  0
 11 21  2  0
 14 22  1  0
 15 23  1  0
 15 24  2  0
M  CHG  1  22  -1
M  END
> <Source_Id>
33764

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Leteprinim potassium (USAN)"

> <Canonical_Smiles>
OC(=O)c1ccc(NC(=O)CCn2cnc3c([O-])ncnc23)cc1

> <MMDid>
39901

> <Molecular_Formula>
C15H12N5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
326.088381

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  1  0
  7 11  2  0
  8 12  2  0
 11 12  1  0
 11 13  1  0
  3 15  1  0
  4 15  1  0
  9 15  1  0
 10 16  1  0
 13 16  1  0
 14 16  1  0
 13 17  2  0
 14 18  2  0
 12 19  1  0
 14 19  1  0
M  END
> <Source_Id>
33765

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Letimide hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCN1C(=O)Oc2ccccc2C1=O

> <MMDid>
39902

> <Molecular_Formula>
C14H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.131743

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  1 14  1  0
  2 14  1  0
  5 15  2  0
  6 15  1  0
  9 15  1  0
  3 16  1  0
  4 16  1  0
 12 16  1  0
 11 17  1  0
 13 17  1  0
  7 18  2  0
  8 18  1  0
 11 19  1  0
 14 19  1  0
 17 20  1  1
 10 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
M  END
> <Source_Id>
33771

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levobetaxolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1

> <MMDid>
39903

> <Molecular_Formula>
C18H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.214744

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  8  6  1  1
  7  8  1  0
  6  9  1  0
  5 10  1  0
  2 11  1  0
  3 11  1  0
  4 11  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
 10 14  2  0
  8 15  1  0
 10 15  1  0
M  CHG  2  11   1  13  -1
M  END
> <Source_Id>
33772

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levocarnitine propionate hydrochloride (USAN)"

> <Canonical_Smiles>
CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C

> <MMDid>
39904

> <Molecular_Formula>
C10H19NO4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.131409

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  CHG  2  30  -1  32  -1
M  END
> <Source_Id>
33774

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levofolinate calcium (JAN)"

> <Canonical_Smiles>
OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(NC[C@@H]2CNC3=C(N2C=O)C(=NC(=N)N3)[O-])cc1

> <MMDid>
39905

> <Molecular_Formula>
C20H21N7O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
471.14915

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
 12 13  1  0
 17  1  1  1
  8 17  1  0
 18  2  1  1
  3 19  1  0
  9 20  2  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 14 21  1  0
 15 22  2  0
 16 22  1  0
 23 13  1  1
 18 23  1  0
 24 14  1  1
 23 24  1  0
 15 25  1  0
 16 26  2  0
 24 27  1  0
 25 27  2  0
 26 27  1  0
 18 28  1  0
 25 28  1  0
 19 29  2  0
 21 30  1  1
 17 31  1  0
 22 31  1  0
 19 32  1  0
 26 32  1  0
M  END
> <Source_Id>
33776

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levonantradol hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@@H](CCCc1ccccc1)Oc2cc3N[C@H](C)[C@H]4CC[C@H](O)C[C@@H]4c3c(OC(=O)C)c2

> <MMDid>
39906

> <Molecular_Formula>
C27H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.256609

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 18  2  1  1
 17 18  1  0
 12 19  2  0
 13 19  1  0
 16 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 22 16  1  1
 18 22  1  0
 20 22  1  0
  3 23  1  0
  4 23  1  0
 17 23  1  0
 21 24  2  0
 21 25  1  0
 22 25  1  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 30 31  2  0
 28 33  2  0
 30 33  1  0
 29 34  2  0
 32 34  1  0
 33 34  1  0
 31 35  1  0
 32 35  2  0
 35 39  1  0
 36 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
33777

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levopropoxyphene napsylate (USAN)"

> <Canonical_Smiles>
CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)CN(C)C)c2ccccc2.OS(=O)(=O)c3ccc4ccccc4c3

> <MMDid>
39907

> <Molecular_Formula>
C32H37NO5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.239245

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11  4  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  1
 14 19  2  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 15 22  2  0
 17 23  2  0
 17 24  1  0
 10 25  1  0
 11 25  1  0
 16 26  1  1
 18 26  1  0
M  CHG  1  21  -1
M  END
> <Source_Id>
33778

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levopropylcillin potassium (USAN)"

> <Canonical_Smiles>
CC[C@@H](Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-]

> <MMDid>
39908

> <Molecular_Formula>
C18H21N2O5S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
377.11657

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  1  0
  3  9  1  0
  4 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 18 13  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 21  1  0
 15 22  1  0
 20 22  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
33781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Levoxadrol hydrochloride (USAN)"

> <Canonical_Smiles>
C1CC[C@H](NC1)[C@H]2COC(O2)(c3ccccc3)c4ccccc4

> <MMDid>
39909

> <Molecular_Formula>
C20H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.172879

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 12  1  1  1
 11 12  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 10 16  1  0
 14 17  1  1
 12 18  1  0
 15 18  2  0
 15 19  1  0
M  END
> <Source_Id>
33794

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lisdexamfetamine dimesylate (USAN)"

> <Canonical_Smiles>
C[C@H](Cc1ccccc1)N=C(O)[C@H](N)CCCCN

> <MMDid>
39910

> <Molecular_Formula>
C15H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.199762

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  5 11  1  0
 12 15  2  0
 13 15  1  0
  6 16  1  0
  7 16  1  0
  9 17  2  0
 12 17  1  0
 10 18  2  0
 15 18  1  0
 14 19  1  0
  8 20  1  0
 18 22  1  0
 21 22  2  0
 19 23  2  0
 21 23  1  0
  1 24  1  0
 16 24  1  0
 20 24  1  0
 13 25  1  0
 14 25  1  0
 21 25  1  0
 19 26  1  0
 20 27  2  0
 11 28  1  0
 17 28  1  0
 29 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
33798

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lixazinone sulfate (USAN)"

> <Canonical_Smiles>
CN(C1CCCCC1)C(=O)CCCOc2ccc3N=C4N=C(O)CN4Cc3c2.OS(=O)(=O)O

> <MMDid>
39911

> <Molecular_Formula>
C21H30N4O7S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.183522

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
  1  5  1  0
  2  6  2  0
  5  7  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  3 13  3  0
  5 14  1  0
  8 14  1  0
  6 15  1  0
  9 15  1  0
  8 16  2  0
  9 17  2  0
 10 18  1  0
 10 19  2  0
 11 20  1  0
 11 21  2  0
M  END
> <Source_Id>
33805

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lodoxamide tromethamine (USAN)"

> <Canonical_Smiles>
OC(=O)C(=O)Nc1cc(cc(NC(=O)C(=O)O)c1Cl)C#N

> <MMDid>
39912

> <Molecular_Formula>
C11H6ClN3O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.99451471

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  4  1  0
  3  5  2  0
  1  7  1  0
  2  8  2  0
  3  8  1  0
  4  9  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  6 13  1  0
 10 13  1  0
M  END
> <Source_Id>
33806

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lofemizole hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1c2ccc(Cl)cc2

> <MMDid>
39913

> <Molecular_Formula>
C10H9ClN2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.04542571

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1 11  1  0
  3 11  2  0
  4 11  1  0
 12  2  1  1
  9 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  9 14  1  0
 15  7  1  1
  8 16  1  0
 14 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 21 22  2  0
 10 23  1  0
 17 23  1  0
 15 24  1  0
 18 24  1  0
 17 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
 16 27  2  0
 16 28  1  0
 18 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
M  CHG  2  28  -1  30  -1
M  END
> <Source_Id>
33809

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lometrexol sodium (USAN)"

> <Canonical_Smiles>
OC(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc(CC[C@@H]2CNC3=C(C2)C(=NC(=N)N3)[O-])cc1

> <MMDid>
39914

> <Molecular_Formula>
C21H23N5O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
441.163737

$$$$

  SciTegic01210911002D

 28 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
 11  3  1  1
 12  8  1  1
 11 12  1  0
  6 13  2  0
  7 14  2  0
 13 14  1  0
 15  8  1  1
 16  9  1  1
 10 17  1  0
 12 18  1  0
 16 18  1  0
 15 19  1  0
 18 20  1  0
 11 21  1  0
 22  9  1  1
 13 22  1  0
 19 22  1  0
 20 22  1  0
 10 23  1  0
  2 24  1  0
 14 24  1  0
 19 24  1  1
 15 25  1  0
 16 25  1  0
 21 25  1  0
 17 26  2  0
 21 27  1  1
 17 28  1  0
 20 28  1  1
M  END
> <Source_Id>
33813

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lorajmine hydrochloride (USAN)"

> <Canonical_Smiles>
CC[C@H]1[C@H](O)N2[C@@H]3C[C@]45[C@@H](OC(=O)CCl)C3[C@@H]1C[C@@H]2[C@H]4N(C)c6ccccc56

> <MMDid>
39915

> <Molecular_Formula>
C22H27ClN2O3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.17102071

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
 12 14  1  0
 13 15  1  0
  1 17  1  0
  2 17  1  0
  6 18  2  0
  7 18  1  0
 16 18  1  0
  8 19  2  0
  9 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  1  0
 13 21  1  0
 16 22  1  0
 19 23  1  0
 14 24  1  0
 15 24  1  0
 17 24  1  0
 20 25  1  0
 21 25  1  0
 22 25  1  0
 22 26  2  0
M  END
> <Source_Id>
33815

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lorcainide hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3

> <MMDid>
39916

> <Molecular_Formula>
C22H27ClN2O

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.18119071

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  6 11  1  0
  8 11  2  0
  4 12  2  0
  8 13  1  0
  5 14  2  0
 12 14  1  0
  7 15  1  0
 13 15  2  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 11 19  1  0
 14 20  1  0
  9 21  1  0
 10 22  1  0
 16 22  2  0
  1 23  1  0
 15 23  1  0
 17 23  1  0
 16 24  1  0
 17 25  2  0
 18 26  2  0
M  END
> <Source_Id>
33819

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lorzafone (USAN)"

> <Canonical_Smiles>
CN(C(=O)CN=C(O)CN)c1ccc(Cl)cc1C(=O)c2ccccc2Cl

> <MMDid>
39917

> <Molecular_Formula>
C18H17Cl2N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.06469742

$$$$

  SciTegic01210911002D

 62 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  6  7  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  3 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  2  0
 16 20  2  0
 19 20  1  0
 14 21  1  0
 20 21  1  0
 18 22  1  0
 19 22  1  0
  6 23  1  0
  9 23  1  0
  8 24  1  0
 10 24  1  0
  7 25  1  0
 15 25  1  0
 21 26  2  0
 11 27  1  0
 16 27  1  0
 26 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 22 31  2  0
 32 33  2  0
 32 34  1  0
 35 36  2  0
 37 38  1  0
 39 42  1  0
 40 43  1  0
 41 44  1  0
 33 45  1  0
 35 46  1  0
 36 47  1  0
 34 48  2  0
 45 49  2  0
 48 49  1  0
 46 50  2  0
 47 51  2  0
 50 51  1  0
 45 52  1  0
 51 52  1  0
 49 53  1  0
 50 53  1  0
 37 54  1  0
 40 54  1  0
 39 55  1  0
 41 55  1  0
 38 56  1  0
 46 56  1  0
 52 57  2  0
 42 58  1  0
 47 58  1  0
 57 58  1  0
 43 59  1  0
 44 60  1  0
 48 61  1  0
 53 62  2  0
M  END
> <Source_Id>
33820

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Losoxantrone hydrochloride (USAN)"

> <Canonical_Smiles>
OCCNCCNc1ccc2c3c(nn2CCNCCO)c4cccc(O)c4C(=O)c13.OCCNCCNc5ccc6c7c(nn6CCNCCO)c8cccc(O)c8C(=O)c57

> <MMDid>
39918

> <Molecular_Formula>
C44H54N10O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
10

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.41261

$$$$

  SciTegic01210911002D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  2  7  2  0
  4  8  1  0
  5  9  2  0
  3 10  2  0
 11 12  2  0
 13 15  1  0
 14 16  1  0
  1 18  2  0
  2 18  1  0
  3 19  1  0
 17 19  2  0
  4 20  2  0
  5 20  1  0
  6 21  2  0
  7 21  1  0
  8 22  2  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 23 24  2  0
 17 25  1  0
 23 25  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 27 29  1  0
 27 30  1  0
 27 31  1  0
 12 32  1  0
 25 32  2  0
 21 33  1  0
 24 33  1  0
 13 34  1  0
 14 34  1  0
 26 34  1  0
 15 35  1  0
 16 35  1  0
 26 36  2  0
 22 39  1  0
 35 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
33821

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Losulazine hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(Nc4ccnc5cc(ccc45)C(F)(F)F)cc3

> <MMDid>
39919

> <Molecular_Formula>
C27H22F4N4O3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
3

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.1348748

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  4 15  1  0
  5 15  1  0
  6 16  1  0
  7 16  1  0
 15 16  1  0
  2 17  1  0
 12 17  2  0
 12 18  1  0
 14 18  1  0
  3 19  1  0
 18 19  2  0
 20 13  1  1
 13 21  1  0
 17 22  1  0
 20 23  1  0
  8 24  1  0
  9 24  1  0
 19 25  1  0
 20 25  1  0
  1 26  1  0
 14 26  1  0
 23 26  1  0
 10 27  1  0
 11 27  1  0
 22 27  1  0
 21 28  2  0
 21 29  1  0
 22 30  2  0
 23 31  2  0
M  END
> <Source_Id>
33822

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lotrafiban hydrochloride (USAN)"

> <Canonical_Smiles>
CN1Cc2cc(ccc2N[C@H](CC(=O)O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4

> <MMDid>
39920

> <Molecular_Formula>
C23H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.242356

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
 10  9  1  1
  2 11  1  0
  3 12  1  0
 11 12  2  0
  4 13  2  0
 11 13  1  0
  5 14  2  0
 12 14  1  0
 13 15  1  0
  6 16  1  0
  8 16  1  0
  7 17  1  0
 10 17  1  0
  9 18  1  0
 14 18  1  0
M  END
> <Source_Id>
33825

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lubazodone hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc(OC[C@H]2CNCCO2)c3CCCc13

> <MMDid>
39921

> <Molecular_Formula>
C14H18FNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.1321572

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  1 14  1  0
  4 14  1  0
  5 15  1  0
 10 15  1  0
 11 15  2  0
 10 16  1  0
 12 16  2  0
  6 17  2  0
 13 17  1  0
  7 18  2  0
 16 19  1  0
  2 21  1  0
  3 21  1  0
 18 21  1  0
 21 22  1  0
  8 23  1  0
 20 23  2  0
 11 24  1  0
 14 24  2  0
 12 25  1  0
 20 25  1  0
 19 26  2  0
 20 26  1  0
 19 27  1  0
 17 28  1  0
 18 28  1  0
  9 29  1  0
 13 29  1  0
M  END
> <Source_Id>
33830

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lupitidine hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1ccc(CC2=CNC(=NCCSCc3oc(cc3)C(C)(C)N)N=C2O)cn1

> <MMDid>
39922

> <Molecular_Formula>
C21H27N5O2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.188546

$$$$

  SciTegic01210911002D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  7 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 15  1  0
 14 16  2  0
 13 18  2  0
 14 18  1  0
 17 18  1  0
 15 19  2  0
 16 19  1  0
 17 20  1  0
 19 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
 25 27  1  0
 26 28  2  0
 25 30  2  0
 26 30  1  0
 29 30  1  0
 27 31  2  0
 28 31  1  0
 29 32  1  0
 31 36  1  0
 33 36  1  0
 34 36  2  0
 35 36  2  0
M  END
> <Source_Id>
33831

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Homosulfamine"

> <Canonical_Smiles>
NCc1ccc(cc1)S(=O)(=O)N.NCc2ccc(cc2)S(=O)(=O)N.NCc3ccc(cc3)S(=O)(=O)N

> <MMDid>
39923

> <Molecular_Formula>
C21H30N6O6S3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
558.138897

$$$$

  SciTegic01210911002D

 35 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
 18  9  1  1
 15 18  1  0
 19 10  1  1
 15 19  1  0
  5 20  1  0
 20 16  1  1
  6 21  1  0
 21 17  1  1
 20 21  1  0
  7 22  2  0
  8 23  2  0
 22 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
 22 26  1  0
 24 27  1  1
 25 28  1  1
 26 29  2  0
 11 30  1  0
 12 30  1  0
 16 30  1  0
 13 31  1  0
 14 31  1  0
 26 31  1  0
 17 32  1  0
 27 32  1  0
 28 32  1  0
 27 33  2  0
 28 34  2  0
 23 35  1  0
 29 35  1  0
M  END
> <Source_Id>
33832

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lurasidone hydrochloride (USAN)"

> <Canonical_Smiles>
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@H]4CCCC[C@@H]4CN5CCN(CC5)c6nsc7ccccc67

> <MMDid>
39924

> <Molecular_Formula>
C28H36N4O2S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.255897

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  1 10  1  0
  4 11  1  0
  5 12  2  0
  8 13  1  0
 10 13  2  0
  6 14  1  0
 11 15  1  0
 14 15  2  0
 11 16  2  0
 12 16  1  0
 15 17  1  0
 12 18  1  0
  9 19  2  0
 10 19  1  0
  9 20  1  0
 13 20  1  0
  2 21  1  0
 14 21  1  0
 16 21  1  0
  7 22  1  0
  8 22  1  0
 17 22  1  0
 17 23  2  0
M  END
> <Source_Id>
33833

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lurosetron mesylate (USAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1CN2CCc3c(C2=O)c4cccc(F)c4n3C

> <MMDid>
39925

> <Molecular_Formula>
C17H17FN4O

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.1386392

$$$$

  SciTegic01210911002D

 38 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 10 16  2  0
 13 17  1  0
 16 17  1  0
 14 18  1  0
 17 18  2  0
 15 19  1  0
 11 20  1  0
 19 20  2  0
 12 21  2  0
 16 21  1  0
 11 22  2  0
 10 23  1  0
 12 24  1  0
 23 24  2  0
 18 25  1  0
 22 25  1  0
 19 26  1  0
  3 28  1  0
 20 28  1  0
 27 28  1  0
 21 29  1  0
 25 29  2  0
  2 30  1  0
  4 30  1  0
  5 30  1  0
  6 31  1  0
  7 31  1  0
 13 31  1  0
 14 32  1  0
 22 32  1  0
 26 32  1  0
 26 33  2  0
 27 34  2  0
 28 35  1  1
  8 36  1  0
 23 36  1  0
  9 37  1  0
 24 37  1  0
 15 38  1  0
 27 38  1  0
M  END
> <Source_Id>
33834

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lurtotecan dihydrochloride (USAN)"

> <Canonical_Smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CN5CCN(C)CC5)c6cc7OCCOc7cc6nc34)C2=O

> <MMDid>
39926

> <Molecular_Formula>
C28H30N4O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.216536

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  2  6  1  0
  3  6  1  0
  4  6  2  0
  5  6  2  0
M  CHG  1   3  -1
M  END
> <Source_Id>
33836

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium polyethylenesulfonate (JAN)"

> <Canonical_Smiles>
[O-]S(=O)(=O)C=C

> <MMDid>
39927

> <Molecular_Formula>
C2H3O3S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
106.979742

$$$$

  SciTegic01210911002D

 64 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 14 15  1  0
 16 17  1  0
 23  1  1  1
 18 23  1  0
 24  2  1  1
 18 24  1  0
 25  3  1  1
 26  4  1  1
 27  5  1  1
 28  6  1  1
 21 29  1  0
 25 29  1  0
 20 30  1  0
 31 19  1  1
 19 32  1  0
 33 14  1  1
 22 34  1  0
 20 35  1  0
 23 36  1  0
 31 36  1  0
 25 37  1  0
 26 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
 30 40  1  0
 38 41  1  0
 39 41  1  0
 32 42  1  0
 43  7  1  1
 16 43  1  0
 33 43  1  0
 44  8  1  1
 15 44  1  0
 42 44  1  0
 45  9  1  1
 24 45  1  0
 46 17  1  1
 21 46  1  0
 22 47  1  0
 27 47  1  0
 29 48  1  1
 34 49  2  0
 34 50  1  0
 45 51  1  0
 47 52  1  1
 10 53  1  0
 30 53  1  1
 11 54  1  0
 39 54  1  1
 12 55  1  0
 40 55  1  1
 13 56  1  0
 41 56  1  1
 28 57  1  0
 35 57  1  0
 32 58  1  1
 35 58  1  1
 31 59  1  0
 42 59  1  1
 33 60  1  0
 44 60  1  0
 36 61  1  1
 45 61  1  0
 37 62  1  1
 46 62  1  0
 38 63  1  1
 47 63  1  0
 43 64  1  0
 46 64  1  0
M  END
> <Source_Id>
33839

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Maduramicin (USAN/INN)"

> <Canonical_Smiles>
CO[C@@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]2[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@H](C)[C@H]6O[C@](O)(CC(=O)O)[C@H](C)[C@@H](OC)[C@@H]6OC)O4)[C@@H]7O[C@](C)(O)[C@@H](C)C[C@H]7C)
O[C@H](C)[C@H]1OC

> <MMDid>
39928

> <Molecular_Formula>
C47H80O17

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
916.539555

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  CHG  2   7  -1  20  -1
M  END
> <Source_Id>
33841

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Magnesium gluconate (USP)"

> <Canonical_Smiles>
O[C@@H](C[O-])[C@H](O)[C@@H](O)[C@H](O)C(=O)O.O[C@@H](C[O-])[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
39929

> <Molecular_Formula>
C12H22O14

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
390.099862

$$$$

  SciTegic01210911002D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 15 17  2  0
  8 18  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
 13 21  2  0
 17 21  1  0
 14 22  2  0
 18 22  1  0
  5 23  2  0
 13 23  1  0
  6 24  2  0
 14 24  1  0
  3 25  1  0
  7 25  1  0
  9 25  1  0
  4 26  1  0
  8 26  1  0
 10 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 11 39  1  0
 12 40  1  0
 33 41  1  0
 34 41  1  0
 35 41  2  0
 39 41  1  0
 36 42  1  0
 37 42  1  0
 38 42  2  0
 40 42  1  0
M  CHG  5  28  -1  30  -1  31  -1  32  -1  33  -1
M  END
> <Source_Id>
33845

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mangafodipir trisodium (USP)"

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)[O-])Cc2c([O-])c(C)ncc2COP(=O)(O)[O-])CC(=O)[O-])c1[O-]

> <MMDid>
39930

> <Molecular_Formula>
C22H27N4O14P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
633.09716

$$$$

  SciTegic01210911002D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 17 19  1  0
 18 20  1  0
 11 23  2  0
 12 23  1  0
 13 24  2  0
 14 24  1  0
 17 25  1  0
 18 25  1  0
 21 26  2  0
 22 26  1  0
 15 27  2  0
 21 27  1  0
 16 28  2  0
 26 28  1  0
 23 29  1  0
 24 29  1  0
 25 30  1  0
 31 29  1  1
 30 31  1  0
  1 32  1  0
  2 32  1  0
  3 32  1  0
 27 32  1  0
 22 33  1  0
 30 33  1  1
 19 34  1  0
 20 34  1  0
 31 34  1  0
  4 35  1  0
 28 35  1  0
 36 38  1  0
 37 39  1  0
 36 41  1  0
 37 41  1  0
 40 41  1  0
 38 42  2  0
 38 43  1  0
 39 44  2  0
 39 45  1  0
 40 46  2  0
 40 47  1  0
 41 48  1  0
M  END
> <Source_Id>
33850

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Maropitant citrate (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1CN[C@@H]2C3CCN(CC3)[C@H]2C(c4ccccc4)c5ccccc5)C(C)(C)C.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
39931

> <Molecular_Formula>
C38H48N2O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
660.341068

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
  7 15  1  0
  8 16  1  0
  2 19  1  0
 17 19  1  0
  9 20  2  0
 10 20  1  0
 17 20  1  0
 11 21  1  0
 18 21  2  0
 12 22  2  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
 23 24  2  0
 21 25  1  0
  6 26  1  0
 15 26  1  0
 19 26  1  0
 25 27  2  0
  3 28  1  0
 22 28  1  0
  4 29  1  0
 23 29  1  0
  5 30  1  0
 24 30  1  0
 16 31  1  0
 25 31  1  0
M  END
> <Source_Id>
33853

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mebeverine hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2

> <MMDid>
39932

> <Molecular_Formula>
C25H35NO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.251524

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4  8  2  0
  1  9  1  0
  5  9  1  0
  6  9  1  0
  7  9  2  0
M  CHG  2   2  -1   3  -1
M  END
> <Source_Id>
33865

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Medronate disodium (USAN)"

> <Canonical_Smiles>
OP(=O)(O)CP(=O)([O-])[O-]

> <MMDid>
39933

> <Molecular_Formula>
CH4O6P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
173.947216

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  1 11  1  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
  8 13  1  0
  9 14  1  0
 11 14  1  0
M  END
> <Source_Id>
33871

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mefenorex hydrochloride (USAN)"

> <Canonical_Smiles>
CC(Cc1ccccc1)NCCCCl

> <MMDid>
39934

> <Molecular_Formula>
C12H18ClN

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
211.11277671

$$$$

  SciTegic01210911002D

 71 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 16  1  0
 21  2  1  1
 19 21  1  0
 22  3  1  1
 17 22  1  0
 23  4  1  1
 24  5  1  1
 25  6  1  1
 26  7  1  1
 27  8  1  1
 17 28  1  0
 18 29  1  0
 30 16  1  1
 18 31  1  0
 20 32  1  0
 21 33  1  0
 23 33  1  0
 26 34  1  0
 29 34  1  0
 28 35  1  0
 24 36  1  0
 25 36  1  0
 23 37  1  0
 27 38  1  0
 24 39  1  0
 25 40  1  0
 35 41  1  0
 42  9  1  1
 20 42  1  0
 38 42  1  0
 43 10  1  1
 19 43  1  0
 39 43  1  0
 44 11  1  1
 30 44  1  0
 37 44  1  0
 12 45  1  0
 13 45  1  0
 28 45  1  1
 14 46  1  0
 15 46  1  0
 29 46  1  1
 33 47  2  0
 34 48  1  1
 35 49  1  1
 37 50  1  1
 38 51  1  1
 40 52  2  0
 42 53  1  0
 44 54  1  0
 22 55  1  0
 41 55  1  0
 26 56  1  0
 31 56  1  0
 27 57  1  0
 32 57  1  0
 30 58  1  0
 40 58  1  0
 32 59  1  1
 36 59  1  1
 39 60  1  1
 41 60  1  1
 31 61  1  1
 43 61  1  0
 62 66  1  0
 63 66  1  0
 64 66  1  0
 65 66  2  0
 67 71  1  0
 68 71  1  0
 69 71  1  0
 70 71  2  0
M  CHG  2  62  -1  63  -1
M  END
> <Source_Id>
33873

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Megalomicin potassium phosphate (USAN)"

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O)O[C@@H]4C[C@@H]([C@H](O)[C
@@H](C)O4)N(C)C.OP(=O)(O)O.OP(=O)([O-])[O-]

> <MMDid>
39935

> <Molecular_Formula>
C44H84N2O23P2

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1070.492919

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  4 13  2  0
 10 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
  5 16  2  0
 13 16  1  0
 12 17  1  0
 16 17  1  0
 11 18  1  0
 17 18  2  0
  1 19  1  0
 14 19  1  0
 12 20  1  0
 15 20  1  0
M  END
> <Source_Id>
33877

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Memotine hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(OCC2=NCCc3ccccc23)cc1

> <MMDid>
39936

> <Molecular_Formula>
C17H17NO2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.125929

$$$$

  SciTegic01210911002D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2 10  3  0
  9 11  1  0
 11 12  1  0
 13 14  1  0
 12 15  1  0
 13 16  1  0
 10 19  1  0
 14 20  1  0
 18 21  1  0
 17 22  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 17 27  1  0
  5 28  1  0
 16 28  1  0
  6 29  1  0
 26 29  1  0
 23 30  2  0
 24 30  1  0
 29 30  1  0
 25 31  1  0
 18 32  1  0
 31 32  2  0
 23 33  1  0
 24 34  2  0
 31 35  1  0
 33 35  2  0
 34 35  1  0
 27 36  1  0
  7 37  1  0
  8 37  1  0
 32 37  1  0
 19 38  1  0
 21 38  1  0
 25 38  1  0
 20 39  1  0
 22 39  1  0
 28 39  1  0
 36 40  2  0
 33 41  1  0
 36 41  1  0
 34 42  1  0
 37 42  1  0
M  END
> <Source_Id>
33878

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Menabitan hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCC(C)C(C)c1cc(OC(=O)C(C)CCN2CCCCC2C)c3C4=C(CCN(CC#C)C4)C(C)(C)Oc3c1

> <MMDid>
39937

> <Molecular_Formula>
C37H56N2O3

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.429093

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  6  7  1  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  6 10  2  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 14 20  2  0
 18 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  2  0
 19 21  1  0
M  CHG  4  12  -1  13  -1  15  -1  16  -1
M  END
> <Source_Id>
33879

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Menadiol sodium diphosphate (USP)"

> <Canonical_Smiles>
Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-]

> <MMDid>
39938

> <Molecular_Formula>
C11H8O8P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
329.967248

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  1  0
  7 13  1  0
 11 13  2  0
  8 14  2  0
 11 14  1  0
  3 15  1  0
  9 15  1  0
 12 15  1  0
 13 15  1  0
  2 16  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
M  END
> <Source_Id>
33883

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meptazinol hydrochloride (USAN)"

> <Canonical_Smiles>
CCC1(CCCCN(C)C1)c2cccc(O)c2

> <MMDid>
39939

> <Molecular_Formula>
C15H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.177964

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  5 10  1  0
  6 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
  7 16  1  0
 10 16  2  0
  8 17  2  0
 11 17  1  0
  4 18  2  0
  9 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 27  1  0
 17 27  1  0
 18 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  CHG  2  23  -1  24  -1
M  RAD  1  22   1
M  END
> <Source_Id>
33887

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Meralein sodium (USAN/INN)"

> <Canonical_Smiles>
[O-]C1=C=C2Oc3cc([O])c(I)cc3C(=C2C=C1I)c4ccccc4S(=O)(=O)[O-]

> <MMDid>
39940

> <Molecular_Formula>
C19H7I2O6S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
616.804174

$$$$

  SciTegic01210911002D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
M  CHG  1   7  -1
M  RAD  1   5   1
M  END
> <Source_Id>
33890

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mercufenol chloride (USAN)"

> <Canonical_Smiles>
[O-]c1cccc[c]1

> <MMDid>
39941

> <Molecular_Formula>
C6H4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
92.025666

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
 10 11  1  0
  1 13  1  0
  4 14  2  0
  5 14  1  0
 10 14  1  0
  6 15  1  0
 12 15  2  0
  7 16  2  0
  8 16  1  0
 12 17  1  0
  9 18  1  0
 17 18  2  0
 13 19  1  0
 15 19  1  0
 11 20  1  0
 13 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
  2 26  1  0
 16 26  1  0
  3 27  1  0
 21 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
33897

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mesuprine hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(CCNC(C)C(O)c2ccc(O)c(NS(=O)(=O)C)c2)cc1

> <MMDid>
39942

> <Molecular_Formula>
C19H26N2O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.156244

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  1  8  1  0
  4  9  2  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
  8 11  1  0
  9 11  1  0
  2 12  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
  3 17  1  0
 13 17  1  0
 15 17  2  0
 16 17  2  0
M  END
> <Source_Id>
33899

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Metalol hydrochloride (USAN)"

> <Canonical_Smiles>
CNC(C)C(O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
39943

> <Molecular_Formula>
C11H18N2O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.103814

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  2  0
  9 13  1  0
 12 14  1  0
 10 15  1  0
 14 15  1  0
 13 16  1  0
  4 17  1  0
  5 17  1  0
 11 17  1  0
 14 18  2  0
  3 21  1  0
 16 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
33900

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sematilide hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
39944

> <Molecular_Formula>
C14H23N3O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
313.146013

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  8  1  0
  6  8  2  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  9 10  2  0
 12  2  1  1
  7 12  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  2  0
  3 17  1  0
 11 17  1  0
M  END
> <Source_Id>
33916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methyldopate hydrochloride (USP)"

> <Canonical_Smiles>
CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1

> <MMDid>
39945

> <Molecular_Formula>
C12H17NO4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.115759

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  6  2  0
  5  7  1  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  1  0
 14  8  1  1
 15  5  1  1
 14 15  1  0
  9 16  2  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 19 14  1  1
 17 19  1  0
 20  2  1  1
  6 20  1  0
 16 20  1  0
 19 20  1  0
 21  3  1  1
 10 21  1  0
 15 21  1  0
  7 22  1  0
 18 22  1  0
 21 22  1  0
 13 23  2  0
 17 24  1  1
 18 25  2  0
 22 26  1  1
 11 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  CHG  2  27  -1  28  -1
M  END
> <Source_Id>
33918

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylprednisolone sodium phosphate (USAN)"

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COP(=O)([O-])[O-])[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
39946

> <Molecular_Formula>
C22H29O8P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
452.158909

$$$$

  SciTegic01210911002D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  1  0
 15 16  1  0
 21  1  1  1
 17 21  1  0
 11 22  1  0
 18 22  1  0
 23 17  1  1
 24 12  1  1
 23 24  1  0
 18 25  2  0
 21 25  1  0
 19 26  1  0
 20 27  1  0
  9 28  1  0
 10 29  1  0
 30 23  1  1
 26 30  1  0
 31  2  1  1
 13 31  1  0
 25 31  1  0
 30 31  1  0
 32  3  1  1
 19 32  1  0
 24 32  1  0
 14 33  1  0
 27 33  1  0
 32 33  1  0
  4 34  1  0
 15 34  1  0
 28 34  1  0
 22 35  2  0
 26 36  1  1
 27 37  2  0
 28 38  2  0
 29 39  2  0
 33 40  1  1
 20 44  1  0
 29 44  1  0
 16 45  1  0
 41 45  1  0
 42 45  2  0
 43 45  2  0
M  CHG  1  41  -1
M  END
> <Source_Id>
33919

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylprednisolone suleptanate (USAN/INN)"

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
39947

> <Molecular_Formula>
C33H48NO10S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
650.299346

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  1  9  1  0
  4 10  2  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
  5 12  2  0
 10 12  1  0
  8 13  1  0
  6 14  1  0
 13 14  2  0
  7 15  1  0
 13 15  1  0
  9 16  1  0
 12 16  1  0
M  END
> <Source_Id>
33923

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Metizoline hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1sc2ccccc2c1CC3=NCCN3

> <MMDid>
39948

> <Molecular_Formula>
C13H14N2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.087769

$$$$

  SciTegic01210911002D

 31 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  7  8  1  0
 13  9  1  1
 12 13  1  0
  5 14  1  0
 10 14  2  0
  6 15  1  0
  7 16  1  0
 15 16  1  0
 17 11  1  1
 13 17  1  0
 10 18  1  0
 15 18  2  0
 19 11  1  1
  9 20  1  0
 17 21  1  0
 16 22  2  0
 19 22  1  0
 20 23  1  0
 21 23  1  0
 21 24  1  1
 18 25  1  0
 22 25  1  0
  8 26  1  0
 12 26  1  0
 19 26  1  0
 24 27  2  0
  1 28  1  0
 14 28  1  0
  2 29  1  0
 20 29  1  1
  3 30  1  0
 23 30  1  1
  4 31  1  0
 24 31  1  0
M  END
> <Source_Id>
33930

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Metoserpate hydrochloride (USAN)"

> <Canonical_Smiles>
CO[C@@H]1C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@H]([C@@H]1OC)C(=O)OC

> <MMDid>
39949

> <Molecular_Formula>
C24H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.231123

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 14  2  0
 13 14  1  0
  4 15  1  0
 12 15  1  0
 13 16  1  0
 17  5  1  1
 18  6  1  1
  7 19  1  0
 20 16  1  1
 17 20  1  0
 18 20  1  0
 16 21  1  1
 22  1  1  1
  8 22  1  0
 14 22  1  0
 17 22  1  0
 23  2  1  1
  9 23  1  0
 18 23  1  0
 10 24  1  0
 11 24  1  0
 23 24  1  0
 15 25  2  0
 19 26  2  0
 19 27  1  0
 21 28  2  0
 24 29  1  1
  3 30  1  0
 21 30  1  0
M  CHG  1  27  -1
M  END
> <Source_Id>
33936

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mexrenoate potassium (USAN)"

> <Canonical_Smiles>
COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)CCC(=O)[O-])[C@@H]13

> <MMDid>
39950

> <Molecular_Formula>
C24H33O6

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
417.227166

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
 11 12  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  1 21  1  0
  2 21  1  0
 14 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  1  1
 19 23  2  0
  9 24  1  0
 19 24  1  0
 20 24  1  0
 10 25  1  0
 20 25  1  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 17 35  1  1
 21 35  1  0
  3 36  1  0
 25 36  1  0
 33 36  2  0
 34 36  2  0
M  CHG  1  27  -1
M  END
> <Source_Id>
33938

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mezlocillin sodium (USP)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](N=C(O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
39951

> <Molecular_Formula>
C21H24N5O8S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
538.106083

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  1  0
 13 14  1  0
  7 16  1  0
 15 17  1  0
  1 20  1  0
  2 20  1  0
 13 21  1  0
 18 21  2  0
 11 22  2  0
 18 22  1  0
 12 23  2  0
 21 23  1  0
  8 24  2  0
  9 25  2  0
 24 25  1  0
 10 26  1  0
 19 27  1  0
 28 20  1  1
 23 28  1  0
 14 29  1  0
 29 15  1  1
 28 29  1  0
 22 30  1  0
 24 31  1  0
 26 31  2  0
 25 32  1  0
 26 32  1  0
  3 33  1  0
 16 33  1  0
 17 33  1  0
 27 34  2  0
  4 35  1  0
 19 35  1  0
 27 36  1  0
 29 36  1  0
M  END
> <Source_Id>
33940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mibefradil dihydrochloride (USAN)"

> <Canonical_Smiles>
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@H]1C(C)C

> <MMDid>
39952

> <Molecular_Formula>
C29H38FN3O3

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
3

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.2897202

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  2  1  1
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  7  1  0
  2  8  1  0
  4  9  1  1
  5 10  1  1
  6 11  1  1
M  END
> <Source_Id>
33947

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Migalastat hydrochloride (USAN)"

> <Canonical_Smiles>
OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
39953

> <Molecular_Formula>
C6H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.084459

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
33949

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Milacemide hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCNCC(=N)O

> <MMDid>
39954

> <Molecular_Formula>
C7H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.126263

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  8  2  0
  6  8  1  0
  7  8  1  0
  6  9  2  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  9 11  1  0
M  END
> <Source_Id>
33951

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Milameline hydrochloride (USAN)"

> <Canonical_Smiles>
CO\N=C\C1=CCCN(C)C1

> <MMDid>
39955

> <Molecular_Formula>
C8H14N2O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.110613

$$$$

  SciTegic01210911002D

 22 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 14  6  1  1
 12 14  1  0
 15  7  1  1
 13 15  1  0
 14 15  1  0
  8 16  2  0
 10 17  1  0
 16 17  1  0
  9 18  2  0
 16 18  1  0
 19 12  1  1
 17 20  2  0
 19 20  1  0
  1 21  1  0
 18 21  1  0
 20 21  1  0
 11 22  1  0
 13 22  1  0
 19 22  1  0
M  END
> <Source_Id>
33953

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mimbane hydrochloride (USAN)"

> <Canonical_Smiles>
Cn1c2[C@H]3C[C@H]4CCCC[C@@H]4CN3CCc2c5ccccc15

> <MMDid>
39956

> <Molecular_Formula>
C20H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.209598

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  2 14  1  0
 15 16  1  0
  6 19  2  0
  7 19  1  0
  8 20  2  0
  9 20  1  0
 10 21  2  0
 11 21  1  0
 12 22  2  0
 13 22  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
  4 24  1  0
  5 25  2  0
 17 26  1  0
 18 27  1  0
 24 28  2  0
 25 28  1  0
 26 29  1  0
 24 30  1  0
 25 31  1  0
 21 32  1  0
 22 33  1  0
 29 34  2  0
 27 35  2  0
 28 35  1  0
 15 36  1  0
 17 36  1  0
 18 36  1  0
 14 37  1  0
 16 37  1  0
 26 37  1  0
 27 38  1  0
 29 39  1  0
M  END
> <Source_Id>
33959

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mioflazine hydrochloride (USAN)"

> <Canonical_Smiles>
OC(=Nc1c(Cl)cccc1Cl)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C2)C(=N)O

> <MMDid>
39957

> <Molecular_Formula>
C29H30Cl2F2N4O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
4

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.17138782

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  4 16  2  0
  5 18  2  0
  6 18  1  0
  8 18  1  0
  9 19  1  0
 10 19  1  0
  7 20  2  0
 17 21  2  0
 20 22  1  0
 11 23  2  0
 17 23  1  0
 12 24  2  0
 21 24  1  0
 13 25  1  0
 14 25  1  0
 15 25  1  0
 19 26  1  0
 21 26  1  0
 22 26  1  0
 22 27  2  0
 16 28  1  0
 20 28  1  0
M  END
> <Source_Id>
33960

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mirfentanil hydrochloride (USAN)"

> <Canonical_Smiles>
O=C(N(C1CCN(CCc2ccccc2)CC1)c3cnccn3)c4occc4

> <MMDid>
39958

> <Molecular_Formula>
C22H24N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.189926

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  2  1  1
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  1  0
 10 13  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 15 17  1  0
 12 18  1  1
 16 19  1  0
 10 20  1  0
  9 21  1  0
 12 21  1  0
 13 22  1  1
 18 22  2  0
 14 23  1  1
 15 24  1  1
 16 25  1  1
 18 26  1  0
 17 27  1  1
 19 27  1  0
  3 28  1  0
 19 28  1  1
M  END
> <Source_Id>
33961

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mirincamycin hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCC1CN[C@H](C1)C(=N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
39959

> <Molecular_Formula>
C19H35ClN2O5S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.19552171

$$$$

  SciTegic01210911002D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
 23 25  1  0
 24 26  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 35 36  2  0
 11 37  1  0
 33 37  2  0
 12 38  1  0
 34 38  2  0
 27 39  2  0
 35 39  1  0
 28 40  2  0
 36 40  1  0
 27 41  1  0
 37 41  1  0
 28 42  1  0
 38 42  1  0
 29 43  1  0
 30 44  1  0
 43 44  1  0
 31 45  2  0
 33 45  1  0
 32 46  2  0
 34 46  1  0
 29 47  2  0
 30 48  2  0
 47 48  1  0
 31 49  1  0
 43 49  2  0
 32 50  1  0
 44 50  2  0
 39 51  1  0
 40 51  1  0
 41 52  2  0
 45 52  1  0
 42 53  2  0
 46 53  1  0
 13 54  1  0
 14 55  1  0
  5 56  1  0
 15 56  1  0
  6 57  1  0
 16 57  1  0
 17 58  1  0
 19 58  1  0
 18 59  1  0
 20 59  1  0
 21 60  1  0
 23 60  1  0
 22 61  1  0
 24 61  1  0
 25 62  1  0
 47 62  1  0
 26 63  1  0
 48 63  1  0
M  CHG  1  51  -1
M  END
> <Source_Id>
33976

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Motexafin gadolinium (USAN)"

> <Canonical_Smiles>
CCC1=C(CC)c2cc3nc(cnc4c(cc(c(c4)OCCOCCOCCOC)OCCOCCOCCOC)ncc5nc(cc1[n-]2)C(=C5C)CCCO)C(=C3CCCO)C

> <MMDid>
39960

> <Molecular_Formula>
C48H66N5O10

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
872.480421

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  6 11  1  0
  8 12  1  0
 10 12  1  0
  7 13  1  0
 12 14  2  0
 11 15  2  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  1  0
 17 21  2  0
  3 22  1  0
 16 22  1  0
  8 23  1  0
 17 23  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
33986

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mycophenolate sodium (USAN)"

> <Canonical_Smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)[O-]

> <MMDid>
39961

> <Molecular_Formula>
C17H19O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
319.117616

$$$$

  SciTegic01210911002D

 40 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  3  0
  7  9  1  0
  9 11  1  0
 10 12  1  0
 10 13  1  0
 11 15  1  0
 14 16  1  0
  8 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
 17 22  1  0
  3 26  1  0
 15 26  1  0
  4 27  1  0
 26 27  1  0
 23 28  2  0
 24 28  1  0
 27 28  1  0
 25 29  1  0
 17 30  1  0
 29 30  2  0
 23 31  1  0
 24 32  2  0
 16 33  1  0
 29 34  1  0
 31 34  2  0
 32 34  1  0
  5 35  1  0
  6 35  1  0
 30 35  1  0
 19 36  1  0
 20 36  1  0
 21 36  1  0
 18 37  1  0
 22 37  1  0
 25 37  1  0
 33 38  2  0
 31 39  1  0
 33 39  1  0
 32 40  1  0
 35 40  1  0
M  END
> <Source_Id>
33990

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nabitan hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCC2)c3C4=C(CCN(CC#C)C4)C(C)(C)Oc3c1

> <MMDid>
39962

> <Molecular_Formula>
C35H52N2O3

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.397793

$$$$

  SciTegic01210911002D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
  4 25  1  0
 18 25  1  0
 23 26  2  0
 24 26  1  0
 25 26  1  0
 19 27  1  0
 20 28  1  0
 27 28  2  0
 23 29  1  0
 24 30  2  0
 21 31  1  0
 27 32  1  0
 29 32  2  0
 30 32  1  0
  5 33  1  0
  6 33  1  0
 28 33  1  0
  8 34  1  0
  9 34  1  0
 22 34  1  0
 31 35  2  0
 29 36  1  0
 31 36  1  0
 30 37  1  0
 33 37  1  0
M  END
> <Source_Id>
33991

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naboctate hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCCC(C)c1cc(OC(=O)CCCCN(CC)CC)c2C3=C(CCCC3)C(C)(C)Oc2c1

> <MMDid>
39963

> <Molecular_Formula>
C33H53NO3

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.402544

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  7  8  2  0
  3 12  2  0
  5 12  1  0
  4 13  2  0
  9 13  1  0
 12 13  1  0
  6 14  1  0
  9 14  2  0
 10 15  1  0
 14 15  1  0
  7 16  1  0
 11 16  2  0
  8 17  1  0
 10 17  1  0
 11 17  1  0
 15 18  2  0
M  END
> <Source_Id>
33992

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nafimidone hydrochloride (USAN)"

> <Canonical_Smiles>
O=C(Cn1ccnc1)c2ccc3ccccc3c2

> <MMDid>
39964

> <Molecular_Formula>
C15H12N2O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
236.094963

$$$$

  SciTegic01210911002D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
  5 17  2  0
 11 17  1  0
  6 18  2  0
 14 18  1  0
 17 18  1  0
  7 19  1  0
 12 19  2  0
 20 11  1  1
 13 20  1  0
  9 21  1  0
 12 21  1  0
 22  8  1  1
 23 13  1  1
 22 23  1  0
 15 24  1  0
 16 25  1  0
 26  1  1  1
 10 26  1  0
 19 26  1  0
 27  2  1  1
 15 27  1  0
 23 27  1  0
 14 28  1  0
 20 28  1  0
 28 25  1  1
 27 28  1  0
 22 29  1  0
 24 29  1  0
 26 29  1  0
 29 30  1  1
 16 31  1  0
 21 32  2  0
 24 33  1  1
 25 34  2  0
M  END
> <Source_Id>
33993

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naflocort (USAN)"

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1C[C@@H]5Cc6ccccc6C[C@@]25C(=O)CO

> <MMDid>
39965

> <Molecular_Formula>
C29H33FO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.2362882

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  4  5  2  0
  2  7  1  0
  4  7  1  0
  5  8  1  0
  6  9  2  0
  8 10  1  0
  9 10  1  0
  8 11  2  0
  9 12  1  0
  7 13  2  0
 11 13  1  0
  3 14  1  0
  6 14  1  0
 11 14  1  0
 10 15  2  0
 12 16  2  0
 12 17  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
33998

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nalidixate sodium (USAN)"

> <Canonical_Smiles>
CCN1C=C(C(=O)[O-])C(=O)c2ccc(C)nc12

> <MMDid>
39966

> <Molecular_Formula>
C12H11N2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
231.076419

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  7  1  0
  6  9  1  0
  8 10  1  0
  1 12  1  0
  2 12  1  0
  6 12  2  0
  3 13  1  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
 16 11  1  1
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
  9 22  1  0
 10 22  1  0
 16 22  1  0
 14 23  1  0
 15 24  2  0
 21 25  1  1
 18 26  1  0
 19 26  1  1
M  END
> <Source_Id>
34000

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nalmexone hydrochloride (USAN)"

> <Canonical_Smiles>
CC(=CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CCC4=O)c35)C

> <MMDid>
39967

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
 12 13  1  0
  1 17  1  0
  8 17  1  0
 18  2  1  1
  3 19  1  0
  9 20  2  0
 10 20  1  0
 11 20  1  0
 12 21  1  0
 14 21  1  0
 15 22  2  0
 16 22  1  0
 23 13  1  1
 18 23  1  0
 24 14  1  1
 23 24  1  0
 15 25  1  0
 16 26  2  0
 24 27  1  0
 25 27  2  0
 26 27  1  0
 18 28  1  0
 25 28  1  0
 19 29  2  0
 21 30  1  1
 17 31  1  0
 22 31  1  0
 19 32  1  0
 26 32  1  0
M  END
> <Source_Id>
34005

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nantradol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(CCCc1ccccc1)Oc2cc3N[C@H](C)[C@H]4CC[C@H](O)C[C@@H]4c3c(OC(=O)C)c2

> <MMDid>
39968

> <Molecular_Formula>
C27H35NO4

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.256609

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  7 11  1  0
  9 11  2  0
 10 11  1  0
  5 12  2  0
  8 12  1  0
  6 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
  1 15  1  0
 14 15  2  0
  2 16  1  0
 14 16  1  0
M  END
> <Source_Id>
34006

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Napactadine hydochloride (USAN)"

> <Canonical_Smiles>
CNC(=NC)Cc1ccc2ccccc2c1

> <MMDid>
39969

> <Molecular_Formula>
C14H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.131348

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  5 11  1  0
  9 11  2  0
 10 11  1  0
  3 12  2  0
  6 12  1  0
  4 13  2  0
  9 13  1  0
 12 13  1  0
 10 14  1  0
  7 15  1  0
 14 15  2  0
  8 16  1  0
 14 16  1  0
M  END
> <Source_Id>
34007

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Napamezole hydochloride (USAN)"

> <Canonical_Smiles>
C(C1=Cc2ccccc2CC1)C3=NCCN3

> <MMDid>
39970

> <Molecular_Formula>
C14H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
212.131348

$$$$

  SciTegic01210911002D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  9 10  2  0
 11 12  1  0
  5 16  2  0
  6 16  1  0
 11 17  1  0
 13 17  1  0
 17 16  1  1
  7 18  1  0
 18 14  1  1
  9 19  1  0
 18 19  1  0
  8 20  1  0
 19 20  2  0
 10 21  1  0
 20 22  1  0
 21 22  2  0
 12 23  1  0
 13 23  1  0
 14 23  1  0
 15 24  1  0
 21 24  1  0
 15 25  1  0
 22 25  1  0
M  END
> <Source_Id>
34008

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Napitane mesylate (USAN)"

> <Canonical_Smiles>
C([C@H]1CCCc2c3OCOc3ccc12)N4CC[C@H](C4)c5ccccc5

> <MMDid>
39971

> <Molecular_Formula>
C22H25NO2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.188529

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  4  6  1  0
  2  7  1  0
  8  9  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
 10 12  2  0
 10 13  1  0
 11 13  2  0
 14  6  1  1
 13 15  1  0
 14 15  1  0
  7 16  1  0
  8 16  1  0
 14 16  1  0
 12 17  1  0
  9 18  1  0
 15 18  1  1
M  END
> <Source_Id>
34011

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Naxagolide hydrochloride (USAN)"

> <Canonical_Smiles>
CCCN1CCO[C@@H]2[C@@H]1CCc3ccc(O)cc23

> <MMDid>
39972

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210911002D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  7  8  2  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
  7 15  1  0
 14 15  2  0
  9 16  1  0
 10 16  1  0
  8 17  1  0
  5 18  1  0
 17 18  1  0
  4 19  2  0
  6 20  2  0
 19 20  1  0
 14 21  1  0
 17 21  2  0
 15 23  1  0
 19 24  1  0
 22 24  2  0
 18 25  2  0
 11 26  1  0
 12 26  1  0
 13 26  1  0
 16 27  1  0
 20 27  1  0
 22 27  1  0
 22 28  1  0
 21 29  1  0
 25 29  1  0
M  END
> <Source_Id>
34015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Neflumozide hydrochloride (USAN)"

> <Canonical_Smiles>
Oc1nc2ccccc2n1C3CCN(CCCc4noc5cc(F)ccc45)CC3

> <MMDid>
39973

> <Molecular_Formula>
C22H23FN4O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.1805042

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 13 15  1  0
 10 16  2  0
 15 16  1  0
 14 17  1  0
 16 17  1  0
  1 18  1  0
 11 18  1  0
 13 18  1  0
 12 19  1  0
 17 19  1  0
M  END
> <Source_Id>
34016

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nefopam hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CCOC(c2ccccc2)c3ccccc3C1

> <MMDid>
39974

> <Molecular_Formula>
C17H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.146664

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  6  2  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  7 10  2  0
  8 10  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
  1 14  1  0
  9 14  2  0
  2 15  1  0
  9 15  1  0
M  END
> <Source_Id>
34020

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nemazoline hydrochloride (USAN)"

> <Canonical_Smiles>
Nc1c(Cl)cc(CC2=NCCN2)cc1Cl

> <MMDid>
39975

> <Molecular_Formula>
C10H11Cl2N3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.03300242

$$$$

  SciTegic01210911002D

 50 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  7 18  2  0
  8 18  1  0
 12 18  1  0
 13 19  1  0
 15 19  2  0
  9 20  2  0
 10 20  1  0
 14 21  1  0
 17 21  1  0
  4 22  2  0
 19 22  1  0
 12 23  1  0
  5 24  2  0
 22 24  1  0
 25  6  1  1
 26 13  1  1
 14 27  1  0
 16 28  1  0
 26 29  1  0
 25 30  1  0
 27 31  1  1
 23 32  1  0
 20 34  1  0
 23 35  1  1
 29 36  2  0
 33 37  2  0
 33 38  1  0
 11 39  1  0
 33 39  1  0
 15 40  1  0
 24 40  1  0
 16 41  1  0
 30 41  2  0
 26 42  1  0
 28 42  2  0
 25 43  1  0
 31 43  2  0
 17 44  1  0
 27 44  1  0
 32 44  1  0
 21 45  1  1
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  2  0
M  END
> <Source_Id>
34021

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nemifitide ditriflutate (USAN)"

> <Canonical_Smiles>
N[C@H](Cc1ccc(F)cc1)C(=O)N2C[C@@H](O)C[C@@H]2C(=N[C@H](CCCNC(=N)N)C(=NCC(=N[C@H](Cc3c[nH]c4ccccc34)C(=N)O)O)O)O

> <MMDid>
39976

> <Molecular_Formula>
C33H43FN10O6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
10

> <O_Count>
6

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
694.3351082

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
  1 15  1  0
 14 15  1  0
 10 16  2  0
 11 16  1  0
 12 17  1  0
 16 17  1  0
 13 19  1  0
 15 19  1  0
 17 19  1  0
 18 19  1  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
 18 21  2  0
  4 22  1  0
 18 22  1  0
M  END
> <Source_Id>
34030

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nexeridine hydrochloride (USAN)"

> <Canonical_Smiles>
COC(=O)C1(CCCCC1c2ccccc2)C(C)CN(C)C

> <MMDid>
39977

> <Molecular_Formula>
C19H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.219829

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  1  0
 10  9  1  1
  6 11  2  0
  8 11  1  0
  1 12  1  0
  7 12  1  0
 10 12  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 13 17  1  1
 14 18  1  1
 15 19  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 23 27  1  1
 24 28  1  1
 25 29  2  0
 25 30  1  0
 26 31  2  0
 26 32  1  0
M  END
> <Source_Id>
34032

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nicotine bitartrate (USAN)"

> <Canonical_Smiles>
CN1CCC[C@@H]1c2cccnc2.O[C@@H]([C@H](O)C(=O)O)C(=O)O.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
39978

> <Molecular_Formula>
C18H26N2O12

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.148578

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  1 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
 12 16  2  0
  9 17  2  0
 10 17  1  0
 13 18  1  0
 16 18  1  0
 11 19  1  0
 12 20  1  0
 19 20  2  0
 15 21  1  0
  2 22  1  0
  3 22  1  0
  4 22  1  0
 13 23  1  0
 22 23  1  0
 14 24  2  0
 18 25  1  0
 21 26  2  0
  5 27  1  0
 17 27  1  0
 14 28  1  0
 20 28  1  0
 19 29  1  0
 21 29  1  0
M  END
> <Source_Id>
34046

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nisbuterol mesylate (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)C)C(O)CNC(C)(C)C

> <MMDid>
39979

> <Molecular_Formula>
C22H27NO6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.183839

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  2  0
  4  8  2  0
  7  8  1  0
  5  9  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 14 16  2  0
  9 17  1  0
 10 17  1  0
M  END
> <Source_Id>
34053

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitrafudam hydrochloride (USAN)"

> <Canonical_Smiles>
NC(=N)c1oc(cc1)c2ccccc2N(=O)=O

> <MMDid>
39980

> <Molecular_Formula>
C11H9N3O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.064392

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3  8  2  0
  4  9  2  0
  8  9  1  0
  7 10  1  0
  8 10  1  0
  9 11  1  0
  5 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  2  0
  6 16  1  0
 10 16  1  0
M  END
> <Source_Id>
34054

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitralamide hydrochloride (USAN)"

> <Canonical_Smiles>
NCCSC(CN(=O)=O)c1ccccc1Cl

> <MMDid>
39981

> <Molecular_Formula>
C10H13ClN2O2S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.03862671

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  8  1  0
  6  8  2  0
  3  9  2  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
 10 12  1  0
 11 12  2  0
  4 13  1  0
  7 13  1  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  2  0
  5 17  1  0
 11 17  1  0
M  END
> <Source_Id>
34055

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitramisole hydrochloride (USAN)"

> <Canonical_Smiles>
O=N(=O)c1cccc(c1)C2CN3CCSC3=N2

> <MMDid>
39982

> <Molecular_Formula>
C11H11N3O2S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.057198

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
M  CHG  2  12  -1  25  -1
M  END
> <Source_Id>
34056

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aspirin aluminum (JP15)"

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-]

> <MMDid>
39983

> <Molecular_Formula>
C18H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
358.067772

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  2  0
M  CHG  1   9  -1
M  RAD  1   5   1
M  END
> <Source_Id>
34059

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitromersol (USP)"

> <Canonical_Smiles>
C[C]1C=CC(=C=C1[O-])N(=O)=O

> <MMDid>
39984

> <Molecular_Formula>
C7H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
151.026395

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  2  0
 12 16  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
34064

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nivimedone sodium (USAN)"

> <Canonical_Smiles>
Cc1cc2C(=O)[C-](C(=O)c2cc1C)N(=O)=O

> <MMDid>
39985

> <Molecular_Formula>
C11H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
218.044785

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  4  5  2  0
  2  7  2  0
  6  8  2  0
  4 11  1  0
 10 11  2  0
  6 12  1  0
  9 12  1  0
  3 13  1  0
  9 13  2  0
  5 14  1  0
 10 15  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 11 18  1  0
 12 18  2  0
  7 19  1  0
  8 19  1  0
 13 19  1  0
M  END
> <Source_Id>
34068

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nolinium bromide (USAN/INN)"

> <Canonical_Smiles>
Clc1ccc(cc1Cl)N=C2C=CN3C=CC=CC3=C2

> <MMDid>
39986

> <Molecular_Formula>
C15H10Cl2N2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.02210342

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  2 17  1  0
 16 17  1  0
  3 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
  5 21  1  0
 16 22  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
  4 23  1  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 21 25  1  0
M  END
> <Source_Id>
34071

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Noracymethadol hydrochloride (USAN)"

> <Canonical_Smiles>
CCC(OC(=O)C)C(CC(C)NC)(c1ccccc1)c2ccccc2

> <MMDid>
39987

> <Molecular_Formula>
C22H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.219829

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  1
 13 14  1  0
 13 15  1  0
 14 16  1  0
 13 17  1  1
 14 18  1  1
 15 19  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  END
> <Source_Id>
34074

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Norepinephrine bitartrate (USP)"

> <Canonical_Smiles>
NC[C@@H](O)c1ccc(O)c(O)c1.O[C@@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
39988

> <Molecular_Formula>
C12H17NO9

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.090334

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  2  0
  1 13  1  0
  2 13  1  0
  9 13  2  0
  3 14  1  0
  4 14  1  0
 10 14  2  0
  9 15  1  0
 10 16  1  0
  5 17  1  0
  6 17  1  0
 11 17  1  0
  7 18  1  0
  8 18  1  0
 12 18  1  0
 15 19  2  0
 16 20  2  0
 11 21  1  0
 12 21  1  0
M  END
> <Source_Id>
34082

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Obidoxime chloride (USAN)"

> <Canonical_Smiles>
O=NC=C1C=CN(COCN2C=CC(=CN=O)C=C2)C=C1

> <MMDid>
39989

> <Molecular_Formula>
C14H14N4O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.106591

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
  7 18  2  0
  8 18  1  0
 11 18  1  0
 12 19  1  0
 13 19  1  0
  9 20  2  0
 10 21  2  0
 20 21  1  0
 17 22  1  0
 20 23  1  0
 14 24  1  0
 15 24  1  0
 16 24  1  0
 19 25  1  0
 21 25  1  0
 22 25  1  0
 22 26  2  0
  1 27  1  0
 17 27  1  0
M  END
> <Source_Id>
34083

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ocfentanil hydrochloride (USAN)"

> <Canonical_Smiles>
COCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3F

> <MMDid>
39990

> <Molecular_Formula>
C22H27FN2O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.2056562

$$$$

  SciTegic01210911002D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 27  1  0
 20 28  1  0
 21 29  1  0
 22 30  1  0
 23 31  2  0
 24 32  2  0
 25 33  2  0
 26 34  2  0
 23 35  1  0
 24 35  1  0
 25 36  1  0
 26 36  1  0
 27 37  1  0
 35 37  2  0
 28 38  1  0
 36 38  2  0
 29 39  1  0
 31 39  1  0
 32 39  1  0
 30 40  1  0
 33 40  1  0
 34 40  1  0
M  END
> <Source_Id>
34086

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Octenidine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2)C=C1

> <MMDid>
39991

> <Molecular_Formula>
C36H62N4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.497446

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8  9  2  0
  3 10  2  0
  9 10  1  0
  5 11  1  0
  4 12  2  0
 10 12  1  0
 13  7  1  1
  6 14  1  0
 11 15  1  0
 13 16  1  0
 11 17  1  1
  8 18  1  0
 12 18  1  0
 13 19  1  0
 15 19  2  0
 14 20  2  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
 16 24  1  0
M  CHG  2  21  -1  22  -1
M  END
> <Source_Id>
34097

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oglufanide disodium (USAN)"

> <Canonical_Smiles>
N[C@H](CCC(=O)[O-])C(=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[O-]

> <MMDid>
39992

> <Molecular_Formula>
C16H17N3O5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
331.115724

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 19 28  1  0
 20 28  1  0
 22 28  1  0
 21 29  1  0
 23 29  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
M  END
> <Source_Id>
34098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Olaflur (USAN/INN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO

> <MMDid>
39993

> <Molecular_Formula>
C27H58N2O3

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.444743

$$$$

  SciTegic01210911002D

120120  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  8 13  1  0
  7 14  1  0
 11 15  1  0
 13 16  1  0
 15 18  1  0
 15 19  2  0
  9 20  1  0
 17 20  2  0
 13 21  1  1
 17 21  1  0
 10 22  1  0
 12 22  1  0
 16 22  1  0
 14 23  2  0
 16 24  2  0
 17 25  1  0
  2 26  1  0
 14 26  1  0
 27 28  1  0
 29 31  1  0
 30 32  2  0
 33 35  1  0
 34 36  1  0
 29 37  2  0
 30 37  1  0
 31 38  2  0
 32 38  1  0
 34 39  1  0
 33 40  1  0
 37 41  1  0
 39 42  1  0
 41 44  1  0
 41 45  2  0
 35 46  1  0
 43 46  2  0
 39 47  1  1
 43 47  1  0
 36 48  1  0
 38 48  1  0
 42 48  1  0
 40 49  2  0
 42 50  2  0
 43 51  1  0
 28 52  1  0
 40 52  1  0
 53 54  1  0
 55 57  1  0
 56 58  2  0
 59 61  1  0
 60 62  1  0
 55 63  2  0
 56 63  1  0
 57 64  2  0
 58 64  1  0
 60 65  1  0
 59 66  1  0
 63 67  1  0
 65 68  1  0
 67 70  1  0
 67 71  2  0
 61 72  1  0
 69 72  2  0
 65 73  1  1
 69 73  1  0
 62 74  1  0
 64 74  1  0
 68 74  1  0
 66 75  2  0
 68 76  2  0
 69 77  1  0
 54 78  1  0
 66 78  1  0
 79 80  1  0
 81 83  1  0
 82 84  2  0
 85 87  1  0
 86 88  1  0
 81 89  2  0
 82 89  1  0
 83 90  2  0
 84 90  1  0
 86 91  1  0
 85 92  1  0
 89 93  1  0
 91 94  1  0
 93 96  1  0
 93 97  2  0
 87 98  1  0
 95 98  2  0
 91 99  1  1
 95 99  1  0
 88100  1  0
 90100  1  0
 94100  1  0
 92101  2  0
 94102  2  0
 95103  1  0
 80104  1  0
 92104  1  0
105106  1  0
106107  2  0
106108  1  0
109110  1  0
110111  2  0
110112  1  0
113114  1  0
114115  2  0
114116  1  0
117118  1  0
118119  2  0
118120  1  0
M  END
> <Source_Id>
34105

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Orbofiban acetate (USAN)"

> <Canonical_Smiles>
CCOC(=O)CCN=C(O)N[C@@H]1CCN(C1=O)c2ccc(cc2)C(=N)N.CCOC(=O)CCN=C(O)N[C@@H]3CCN(C3=O)c4ccc(cc4)C(=N)N.CCOC(=O)CCN=C(O)N[C@@H]5CCN(C5=O)c6ccc(cc6)C(=N)N.CCOC(=O)CCN=C(O)N[C@@H]7CCN(C7=O)c8ccc(cc8)C(=N)N.
CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O

> <MMDid>
39994

> <Molecular_Formula>
C76H108N20O24

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
20

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1684.78454

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
  5 17  1  0
 14 17  2  0
 15 18  2  0
 17 18  1  0
 16 19  2  0
 18 19  1  0
 15 20  1  0
 16 21  1  0
 20 21  2  0
 14 22  1  0
  6 23  1  0
  7 23  1  0
 10 23  1  0
  8 24  1  0
  9 24  1  0
 11 24  1  0
 22 25  2  0
 12 26  1  0
 20 26  1  0
 13 27  1  0
 21 27  1  0
 19 28  1  0
 22 28  1  0
M  END
> <Source_Id>
34114

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxamarin hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCOc1cc2OC(=O)C=C(C)c2cc1OCCN(CC)CC

> <MMDid>
39995

> <Molecular_Formula>
C22H34N2O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.251858

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  1  0
  7 12  2  0
  8 12  1  0
 11 13  1  0
 12 13  1  0
  9 15  1  0
 14 15  1  0
 13 16  1  0
 14 16  2  0
 10 17  1  0
 11 17  1  0
 14 17  1  0
  1 18  1  0
 15 18  1  0
  2 19  1  0
 15 19  1  0
M  END
> <Source_Id>
34115

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxamisole hydrochloride (USAN)"

> <Canonical_Smiles>
COC1(CCCN2CC(N=C12)c3ccccc3)OC

> <MMDid>
39996

> <Molecular_Formula>
C15H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.152478

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
 12 14  1  0
 13 14  1  0
 10 15  1  0
  6 16  2  0
 15 16  1  0
  7 17  2  0
 15 17  1  0
  8 18  2  0
 16 18  1  0
  9 19  2  0
 17 19  1  0
 11 20  1  0
 12 20  1  0
 18 20  1  0
 19 20  1  0
  1 21  1  0
 13 21  1  0
 14 22  1  0
M  END
> <Source_Id>
34118

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxaprotiline hydrochloride (USAN)"

> <Canonical_Smiles>
CNCC(O)CC12CCC(c3ccccc13)c4ccccc24

> <MMDid>
39997

> <Molecular_Formula>
C20H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.177964

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 11 12  1  0
  9 13  1  0
  7 14  2  0
  8 14  1  0
 12 15  1  0
 13 15  2  0
 11 16  1  0
 13 17  1  0
 16 17  1  0
  9 18  1  0
 10 18  1  0
M  END
> <Source_Id>
34124

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxifungin hydrochloride (USAN)"

> <Canonical_Smiles>
C(Oc1ccccc1)C2=Nc3cnccc3NN2

> <MMDid>
39998

> <Molecular_Formula>
C13H12N4O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.101111

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  1  1  1
  4  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
  8 11  1  0
 12 13  2  0
  6 14  1  0
 12 14  1  0
  8 15  1  1
 10 15  2  0
  9 16  2  0
  5 17  1  0
 11 17  1  0
  7 18  2  0
  7 19  1  0
 10 20  1  0
 11 21  2  0
  2 22  1  0
 16 22  1  0
  3 23  1  0
 17 23  1  0
  4 24  1  0
 12 24  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
34127

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oximonam sodium (USAN)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H](C)N(OCC(=O)[O-])C1=O)O)\C2=CSC(=N)N2

> <MMDid>
39999

> <Molecular_Formula>
C12H14N5O6S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
356.065932

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  1 12  1  0
  2 13  1  0
  6 13  1  0
  7 13  2  0
  6 14  1  0
  8 14  2  0
  9 15  1  0
 12 15  2  0
  3 16  1  0
  7 17  1  0
 16 17  2  0
 14 18  1  0
  4 20  1  0
 19 20  2  0
  8 21  1  0
 19 21  1  0
 10 22  2  0
 12 22  1  0
 10 23  1  0
 15 23  1  0
 18 24  2  0
 19 24  1  0
 18 25  1  0
 11 26  1  0
 16 26  1  0
 11 27  1  0
 17 27  1  0
  5 28  1  0
  9 28  1  0
M  END
> <Source_Id>
34130

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxmetidine hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1nc[nH]c1CSCCN=C2NC=C(Cc3ccc4OCOc4c3)C(=N2)O

> <MMDid>
40000

> <Molecular_Formula>
C19H21N5O3S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.136511

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8  9  1  0
 12 10  1  1
 13 14  1  1
  9 15  1  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 12 17  1  0
 13 17  1  0
 10 18  2  0
 11 19  1  0
 11 20  1  0
 21  1  1  1
  7 21  1  0
 12 21  1  0
 13 22  1  0
 18 22  1  0
 19 22  1  0
 20 23  2  0
  2 24  1  0
  3 24  1  0
 14 24  1  1
  8 25  1  0
 15 26  2  0
 16 27  1  0
 17 28  1  1
 18 29  1  0
 19 30  2  0
 20 31  1  0
 21 32  1  0
 22 33  1  1
M  CHG  2  25  -1  27  -1
M  END
> <Source_Id>
34137

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxytetracycline calcium (USP)"

> <Canonical_Smiles>
CN(C)[C@@H]1[C@H]2[C@H](O)[C@@H]3C(=C(O)[C@]2(O)C(=O)C(=C1[O-])C(=N)O)C(=O)c4c([O-])cccc4[C@@]3(C)O

> <MMDid>
40001

> <Molecular_Formula>
C22H22N2O9

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
458.131435

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 15 17  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 17 20  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
34144

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Palmoxirate sodium (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC1(CO1)C(=O)[O-]

> <MMDid>
40002

> <Molecular_Formula>
C17H31O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
283.226771

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  1 12  1  0
  2 12  1  0
  4 13  2  0
  5 13  1  0
  8 13  1  0
 10 14  1  0
 11 14  1  0
  6 15  2  0
  7 15  1  0
  9 17  1  0
 16 17  2  0
 10 18  1  0
 12 18  1  0
 14 19  1  0
 16 20  1  0
  3 21  1  0
 16 21  1  0
 11 22  1  0
 15 22  1  0
 26 28  1  0
 27 29  2  0
 30 31  1  0
 23 34  1  0
 24 34  1  0
 26 35  2  0
 27 35  1  0
 30 35  1  0
 32 36  1  0
 33 36  1  0
 28 37  2  0
 29 37  1  0
 31 39  1  0
 38 39  2  0
 32 40  1  0
 34 40  1  0
 36 41  1  0
 38 42  1  0
 25 43  1  0
 38 43  1  0
 33 44  1  0
 37 44  1  0
 45 49  1  0
 46 49  1  0
 47 49  2  0
 48 49  2  0
M  END
> <Source_Id>
34147

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pamatolol sulfate (USAN)"

> <Canonical_Smiles>
COC(=NCCc1ccc(OCC(O)CNC(C)C)cc1)O.COC(=NCCc2ccc(OCC(O)CNC(C)C)cc2)O.OS(=O)(=O)O

> <MMDid>
40003

> <Molecular_Formula>
C32H54N4O12S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.345897

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  1  0
 10 12  2  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
 11 15  2  0
 12 15  1  0
  5 16  2  0
  6 17  2  0
 16 17  1  0
  7 18  2  0
 16 18  1  0
  8 19  2  0
 17 19  1  0
 13 20  2  0
 18 20  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source_Id>
34152

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Paranyline hydrochloride (USAN)"

> <Canonical_Smiles>
NC(=N)c1ccc(C=C2c3ccccc3c4ccccc24)cc1

> <MMDid>
40004

> <Molecular_Formula>
C21H16N2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.131348

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 19 25  1  0
 20 25  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
34153

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Parapenzolate bromide (USAN/INN)"

> <Canonical_Smiles>
C[N+]1(C)CCC(CC1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
40005

> <Molecular_Formula>
C21H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
340.191818

$$$$

  SciTegic01210911002D

 73 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 30 36  2  0
 31 37  2  0
 32 38  1  0
 33 39  2  0
 34 40  1  0
 35 41  2  0
 30 42  1  0
 31 42  1  0
 32 43  2  0
 33 43  1  0
 34 44  2  0
 35 44  1  0
 36 45  1  0
 37 45  1  0
 38 46  2  0
 39 46  1  0
 40 47  2  0
 41 47  1  0
 42 48  2  0
 43 48  1  0
 44 48  1  0
 45 49  2  0
 46 50  1  0
 47 51  1  0
 52 58  2  0
 53 59  2  0
 54 60  1  0
 55 61  2  0
 56 62  1  0
 57 63  2  0
 52 64  1  0
 53 64  1  0
 54 65  2  0
 55 65  1  0
 56 66  2  0
 57 66  1  0
 58 67  1  0
 59 67  1  0
 60 68  2  0
 61 68  1  0
 62 69  2  0
 63 69  1  0
 64 70  2  0
 65 70  1  0
 66 70  1  0
 67 71  2  0
 68 72  1  0
 69 73  1  0
M  END
> <Source_Id>
34154

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pararosaniline pamoate (USAN)"

> <Canonical_Smiles>
Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3.Nc4ccc(cc4)C(=C5C=CC(=N)C=C5)c6ccc(N)cc6.OC(=O)c7cc8ccccc8c(Cc9c(O)c(cc%10ccccc9%10)C(=O)O)c7O

> <MMDid>
40006

> <Molecular_Formula>
C61H50N6O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.379184

$$$$

  SciTegic01210911002D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  7  2  0
  6  8  2  0
  2  9  1  0
  3  9  1  0
  6 10  1  0
  5 11  1  0
 10 11  2  0
 12  4  1  1
  7 13  1  0
  8 14  1  0
 10 15  1  0
 13 15  2  0
 11 16  1  0
 12 16  1  0
  9 17  1  0
 12 17  1  0
 14 18  2  0
 15 18  1  0
 13 19  1  0
 14 20  1  0
 16 21  1  1
 22 25  1  0
 26 28  2  0
 27 29  2  0
 23 30  1  0
 24 30  1  0
 27 31  1  0
 26 32  1  0
 31 32  2  0
 33 25  1  1
 28 34  1  0
 29 35  1  0
 31 36  1  0
 34 36  2  0
 32 37  1  0
 33 37  1  0
 30 38  1  0
 33 38  1  0
 35 39  2  0
 36 39  1  0
 34 40  1  0
 35 41  1  0
 37 42  1  1
M  END
> <Source_Id>
34156

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Procaterol hydrochloride hydrate (JP15)"

> <Canonical_Smiles>
CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2nc(O)ccc12.CC[C@H](NC(C)C)[C@H](O)c3ccc(O)c4nc(O)ccc34

> <MMDid>
40007

> <Molecular_Formula>
C32H44N4O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.326086

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  2  0
  5  6  2  0
  2  7  1  0
  3 13  1  0
  8 13  2  0
 14  9  1  1
 10 14  1  0
  4 15  1  0
  8 16  1  0
 15 16  2  0
 17 11  1  1
 15 17  1  0
 13 18  1  0
 16 19  1  0
  5 20  1  0
 12 20  2  0
  6 21  1  0
 11 21  1  0
 12 21  1  0
  7 22  1  0
  9 22  1  0
 10 23  1  0
 17 23  1  0
 14 24  1  0
 17 24  1  0
M  END
> <Source_Id>
34157

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Parconazole hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1ccc(c(Cl)c1)[C@]2(Cn3ccnc3)OC[C@H](COCC#C)O2

> <MMDid>
40008

> <Molecular_Formula>
C17H16Cl2N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.05379842

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  7  8  2  0
  9 10  2  0
  1 13  1  0
  5 13  1  0
  2 14  1  0
  6 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  2  0
  8 17  1  0
 14 17  2  0
 12 18  1  0
 17 18  1  0
 11 19  1  0
 13 19  2  0
  9 20  1  0
 10 23  1  0
 21 23  2  0
 15 24  1  0
 21 24  1  0
 20 25  2  0
 21 25  1  0
 18 26  2  0
  3 27  1  0
 16 27  1  0
 20 27  1  0
  4 28  1  0
 14 28  1  0
 26 28  1  0
 19 31  1  0
 22 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
34163

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pazopanib hydrochloride (USAN)"

> <Canonical_Smiles>
CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3

> <MMDid>
40009

> <Molecular_Formula>
C21H23N7O2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.163394

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  2  0
  2  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
 13 15  1  0
 14 16  1  0
  7 17  2  0
  8 17  1  0
  9 18  2  0
 10 19  2  0
 18 19  1  0
 18 20  1  0
 19 22  1  0
 21 22  2  0
 11 23  1  0
 13 23  1  0
 14 23  1  0
 15 24  1  0
 16 24  1  0
 17 24  1  0
 12 25  1  0
 20 25  1  0
 21 25  1  0
 20 26  2  0
 21 27  1  0
M  END
> <Source_Id>
34167

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pelanserin hydrochloride (USAN)"

> <Canonical_Smiles>
OC1=Nc2ccccc2C(=O)N1CCCN3CCN(CC3)c4ccccc4

> <MMDid>
40010

> <Molecular_Formula>
C21H24N4O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.189926

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  8  1  0
  3  9  1  0
  6  9  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  3  0
  4 14  2  0
  6 14  1  0
  7 15  1  0
 11 15  1  0
  8 16  2  0
 11 16  1  0
  8 17  1  0
 12 17  2  0
 12 18  1  0
M  END
> <Source_Id>
34173

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pelrinone hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1nc(O)c(C#N)c(NCc2cccnc2)n1

> <MMDid>
40011

> <Molecular_Formula>
C12H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.09636

$$$$

  SciTegic01210911002D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  1  0
  2  4  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
  3 16  1  0
  6 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
M  CHG  5  19  -1  21  -1  23  -1  25  -1  27  -1
M  END
> <Source_Id>
34184

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pentetate calcium trisodium (USAN)"

> <Canonical_Smiles>
[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]

> <MMDid>
40012

> <Molecular_Formula>
C14H18N3O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
388.096477

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  7  9  1  1
  8 10  1  0
  6 11  2  0
  8 12  2  0
  4 13  1  0
 10 13  1  0
 14 18  1  0
 16 18  2  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 18 22  1  0
 20 22  1  1
 21 23  1  0
 19 24  2  0
 21 25  2  0
 17 26  1  0
 23 26  1  0
M  CHG  2  10  -1  23  -1
M  END
> <Source_Id>
34188

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pentizidone sodium (USAN)"

> <Canonical_Smiles>
CC(=O)C=C(C)N[C@H]1CO[N-]C1=O.CC(=O)C=C(C)N[C@H]2CO[N-]C2=O

> <MMDid>
40013

> <Molecular_Formula>
C16H22N4O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
366.152838

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  8  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  9 11  2  0
 10 12  2  0
 11 13  1  0
 10 14  1  0
 11 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  2  0
M  END
> <Source_Id>
34201

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenazopyridine hydrochloride (USP)"

> <Canonical_Smiles>
NC1=C(C=CC(=N)N1)N=Nc2ccccc2

> <MMDid>
40014

> <Molecular_Formula>
C11H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.101445

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 20 21  1  0
 18 22  1  0
 19 23  2  0
 24 26  1  0
 25 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
M  CHG  1  22  -1
M  END
> <Source_Id>
34202

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenbutazone sodium glycerate (USAN)"

> <Canonical_Smiles>
CCCCC1=C([O-])N(N(C1=O)c2ccccc2)c3ccccc3.OCC(O)CO

> <MMDid>
40015

> <Molecular_Formula>
C22H27N2O5

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
399.191449

$$$$

  SciTegic01210911002D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
34205

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenolate sodium (USAN)"

> <Canonical_Smiles>
[O-]c1ccccc1

> <MMDid>
40016

> <Molecular_Formula>
C6H5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
93.033491

$$$$

  SciTegic01210911002D

 69 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  3  5  1  0
  4  6  1  0
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  8 10  2  0
  7 11  1  0
  9 12  1  0
 10 12  1  0
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 11 14  2  0
 10 15  1  0
 11 16  1  0
  3 17  1  0
  4 17  1  0
 13 18  2  0
 14 18  1  0
  2 19  1  0
  8 19  1  0
 13 19  1  0
  5 20  1  0
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 30 32  2  0
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 31 42  1  0
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 38 45  2  0
 38 46  1  0
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 49 51  1  0
 50 52  1  0
 53 55  2  0
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 51 66  1  0
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 60 66  1  0
 58 67  2  0
 61 68  2  0
 61 69  1  0
M  END
> <Source_Id>
34209

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enoxacin hydrate (JP15)"

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3.CCN4C=C(C(=O)O)C(=O)c5cc(F)c(nc45)N6CCNCC6.CCN7C=C(C(=O)O)C(=O)c8cc(F)c(nc78)N9CCNCC9

> <MMDid>
40017

> <Molecular_Formula>
C45H51F3N12O9

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
12

> <O_Count>
9

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
960.3854076

$$$$

  SciTegic01210911002D

  6  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
M  RAD  1   6   1
M  END
> <Source_Id>
34212

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenylmercuric acetate (NF)"

> <Canonical_Smiles>
c1cc[c]cc1

> <MMDid>
40018

> <Molecular_Formula>
C6H5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.039125

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
M  CHG  1   8  -1
M  RAD  1   6   1
M  END
> <Source_Id>
34213

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenylmercuric nitrate (NF)"

> <Canonical_Smiles>
[O-]N(=O)=O.c1cc[c]cc1

> <MMDid>
40019

> <Molecular_Formula>
C6H5NO3

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
139.026395

$$$$

  SciTegic01210911002D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 25  1  1
  2 26  1  1
  3 27  1  1
  4 28  1  1
  5 29  1  1
  6 30  1  1
  7 31  1  0
  8 31  1  0
  9 31  2  0
 25 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  2  0
 26 32  1  0
 13 33  1  0
 14 33  1  0
 15 33  2  0
 27 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  2  0
 28 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  2  0
 29 35  1  0
 22 36  1  0
 23 36  1  0
 24 36  2  0
 30 36  1  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  4  19  -1  20  -1  22  -1  23  -1
M  END
> <Source_Id>
34215

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phytate persodium (USAN)"

> <Canonical_Smiles>
[O-]P(=O)([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]

> <MMDid>
40020

> <Molecular_Formula>
C6H6O24P6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-12

> <accurate_mass>
647.760894

$$$$

  SciTegic01210911002D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1 25  1  1
  2 26  1  1
  3 27  1  1
  4 28  1  1
  5 29  1  1
  6 30  1  1
  7 31  1  0
  8 31  1  0
  9 31  2  0
 25 31  1  0
 10 32  1  0
 11 32  1  0
 12 32  2  0
 26 32  1  0
 13 33  1  0
 14 33  1  0
 15 33  2  0
 27 33  1  0
 16 34  1  0
 17 34  1  0
 18 34  2  0
 28 34  1  0
 19 35  1  0
 20 35  1  0
 21 35  2  0
 29 35  1  0
 22 36  1  0
 23 36  1  0
 24 36  2  0
 30 36  1  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  1  19  -1
M  END
> <Source_Id>
34216

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phytate sodium (USAN)"

> <Canonical_Smiles>
OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]

> <MMDid>
40021

> <Molecular_Formula>
C6H9O24P6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
6

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-9

> <accurate_mass>
650.786016

$$$$

  SciTegic01210911002D

 46 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
  1 16  1  0
 11 17  1  0
 12 17  2  0
 18 14  1  1
 15 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 12 22  1  0
 16 23  2  0
 18 24  1  0
 20 24  1  0
 23 25  1  0
 24 25  2  0
 17 26  1  0
 21 27  2  0
 25 27  1  0
 22 28  2  0
 26 29  2  0
 28 29  1  0
 19 30  1  0
 23 31  1  0
 14 33  1  0
 16 34  1  0
 27 34  1  0
 19 35  1  0
 26 35  1  0
  2 36  1  0
  7 36  1  0
  8 36  1  0
  9 37  1  0
 10 37  1  0
 32 37  1  0
 15 38  1  0
 20 38  1  0
 30 38  1  0
 30 39  2  0
 31 40  2  0
 32 41  2  0
  3 42  1  0
 22 42  1  0
  4 43  1  0
 28 43  1  0
  5 44  1  0
 29 44  1  0
  6 45  1  0
 31 45  1  0
 21 46  1  0
 32 46  1  0
M  END
> <Source_Id>
34218

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pibrozelesin hydrobromide (USAN)"

> <Canonical_Smiles>
COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc4N(C[C@H](CBr)c4c12)C(=O)c5cc6cc(OC)c(OC)c(OC)c6[nH]5

> <MMDid>
40022

> <Molecular_Formula>
C32H36BrN5O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
697.1747276

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  9 10  1  0
 13  2  1  1
 12 13  1  0
  6 14  1  0
 11 14  2  0
  7 15  2  0
 11 15  1  0
 16  8  1  1
  9 16  1  0
 13 16  1  0
 14 16  1  0
  3 17  1  0
 10 17  1  0
 12 17  1  0
 15 18  1  0
M  END
> <Source_Id>
34219

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Picenadol hydrochloride (USAN)"

> <Canonical_Smiles>
CCC[C@@]1(CCN(C)C[C@H]1C)c2cccc(O)c2

> <MMDid>
40023

> <Molecular_Formula>
C16H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.193614

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
  9 16  1  0
 14 16  1  0
  1 17  1  0
  2 17  1  0
 12 17  1  0
 10 18  1  0
 11 18  1  0
 13 18  1  0
M  END
> <Source_Id>
34227

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pimetine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCN1CCC(Cc2ccccc2)CC1

> <MMDid>
40024

> <Molecular_Formula>
C16H26N2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.209598

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  7  2  0
  6  8  2  0
  1 10  1  0
  5 11  1  0
  6 11  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
 10 13  1  0
  9 14  3  0
  7 15  1  0
  8 15  1  0
  9 16  1  0
 12 16  2  0
 10 17  1  0
 12 17  1  0
 11 18  2  0
 12 18  1  0
M  END
> <Source_Id>
34228

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pinacidil (USAN)"

> <Canonical_Smiles>
CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C

> <MMDid>
40025

> <Molecular_Formula>
C13H19N5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.164045

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 21 22  1  0
 23 24  1  0
 21 25  1  0
 23 25  1  0
 22 26  1  0
 24 26  1  0
M  CHG  2  14  -1  16  -1
M  END
> <Source_Id>
34232

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piperazine edetate calcium (USAN/INN)"

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O.C1CNCCN1

> <MMDid>
40026

> <Molecular_Formula>
C14H24N4O8

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
376.158318

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  1 13  1  0
  2 13  1  0
 11 13  1  0
  9 14  2  0
 10 15  2  0
 14 15  1  0
  9 16  1  0
 10 17  1  0
 16 17  2  0
 14 18  1  0
 12 20  2  0
 15 20  1  0
 12 21  1  0
 18 21  2  0
  5 22  1  0
  6 22  1  0
 18 22  1  0
  7 23  1  0
  8 23  1  0
 19 23  1  0
 19 24  2  0
  3 25  1  0
 16 25  1  0
  4 26  1  0
 17 26  1  0
 11 27  1  0
 19 27  1  0
M  END
> <Source_Id>
34236

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piquizil hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)C)c2cc1OC

> <MMDid>
40027

> <Molecular_Formula>
C19H26N4O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.195406

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  9 10  1  0
  8 11  1  0
  6 13  2  0
 12 13  1  0
  7 14  2  0
 13 14  1  0
  8 15  1  0
 14 15  1  0
 12 16  1  0
 15 16  2  0
  1 17  1  0
  9 17  1  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
 11 19  1  0
 17 19  1  0
M  END
> <Source_Id>
34237

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirandamine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCC1(C)OCCC2=C1Cc3ccccc23

> <MMDid>
40028

> <Molecular_Formula>
C17H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.177964

$$$$

  SciTegic01210911002D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  9  2  0
  7 10  1  0
  8 11  2  0
  5 12  1  0
  6 13  2  0
 12 13  1  0
 11 14  1  0
  9 15  1  0
 14 16  1  0
 10 17  1  0
  1 22  1  0
  2 22  1  0
 18 22  1  0
 19 23  2  0
  6 24  1  0
  9 24  1  0
 10 25  1  0
 16 25  2  0
 11 26  1  0
 19 26  1  0
 15 27  2  0
 14 28  2  0
 20 29  2  0
  7 30  1  0
 17 30  1  0
 20 30  1  0
  3 31  1  0
 21 31  1  0
 27 31  1  0
  4 32  1  0
 21 32  1  0
 12 33  2  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  2  0
 18 38  2  0
 18 39  1  0
 20 40  1  0
 21 41  2  0
 22 44  1  0
 28 44  1  0
  8 45  1  0
 19 45  1  0
 29 46  1  0
 32 46  1  0
 42 46  2  0
 43 46  2  0
M  CHG  2  34  -1  35  -1
M  END
> <Source_Id>
34238

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirazmonam sodium (USAN)"

> <Canonical_Smiles>
CC(C)(O\N=C(\C(=NC1CN(C(=NS(=O)(=O)N2CCN(N=C([O-])C3=CC(=O)C(=CN3)[O-])C2=O)O)C1=O)O)/C4=CSC(=N)N4)C(=O)O

> <MMDid>
40029

> <Molecular_Formula>
C22H22N10O12S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
682.084914

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  1
  1 24  1  0
  2 24  1  0
 18 24  1  0
 19 25  1  0
 10 26  2  0
 11 26  1  0
 12 27  1  0
 19 27  2  0
 15 28  2  0
 16 28  1  1
 17 29  1  1
 20 29  2  0
 18 30  1  0
 21 30  1  0
 22 30  1  0
 15 31  1  0
 20 32  1  0
 21 33  2  0
 23 34  2  0
 23 35  1  0
 22 36  1  1
 24 36  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
34240

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirbenicillin sodium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C([O-])CN=C(N)c3ccncc3)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
40030

> <Molecular_Formula>
C24H25N6O5S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
509.160166

$$$$

  SciTegic01210911002D

 50 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  2  0
 13 15  1  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
  3 18  2  0
  4 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 17 22  1  0
 18 23  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  1
  1 32  1  0
  2 32  1  0
 25 32  1  0
 22 33  2  0
 26 33  1  0
 23 34  1  1
 27 34  2  0
 24 35  1  1
 28 35  2  0
 13 36  1  0
 14 36  1  0
 25 37  1  0
 29 37  1  0
 30 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
 29 44  2  0
 31 45  2  0
 31 46  1  0
 30 49  1  1
 32 49  1  0
 20 50  1  0
 36 50  1  0
 47 50  2  0
 48 50  2  0
M  CHG  1  40  -1
M  END
> <Source_Id>
34242

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piridicillin sodium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C(O)c3ccc(nc3O)c4ccc(cc4)S(=O)(=O)N(CCO)CCO)c5ccc([O-])cc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
40031

> <Molecular_Formula>
C32H34N5O11S2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
728.169078

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  6  8  1  0
  7 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
34243

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piridronate sodium (USAN)"

> <Canonical_Smiles>
OP(=O)(O)C(Cc1ccccn1)P(=O)(O)[O-]

> <MMDid>
40032

> <Molecular_Formula>
C7H10NO6P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
265.997789

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  5 13  1  0
  9 14  1  0
 15 16  2  0
 10 19  2  0
 11 19  1  0
 12 20  1  0
 17 20  2  0
 13 21  1  0
 15 21  1  0
 22 16  1  1
 17 23  1  0
 22 23  1  0
 18 24  1  0
 23 24  2  0
 18 25  1  0
 22 25  1  0
 14 26  1  0
 19 27  1  0
 20 27  1  0
 24 27  1  0
 21 28  1  1
 25 29  1  1
 26 30  2  0
 26 31  1  0
M  CHG  1  31  -1
M  END
> <Source_Id>
34245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piriprost potassium (USAN)"

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)Cc2c1cc(CCCCC(=O)[O-])n2c3ccccc3

> <MMDid>
40033

> <Molecular_Formula>
C26H34NO4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
424.248235

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  1  0
  8  2  1  1
  9  4  1  1
  5  9  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 13 15  1  0
 10 16  1  1
 14 17  1  0
  8 18  1  0
  6 19  1  0
 10 19  1  0
 11 20  1  1
 16 20  2  0
 12 21  1  1
 13 22  1  1
 14 23  1  1
 16 24  1  0
 15 25  1  1
 17 25  1  0
  3 26  1  0
 17 26  1  1
M  END
> <Source_Id>
34247

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirlimycin hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
CC[C@H]1CCN[C@H](C1)C(=N[C@@H]([C@@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)O

> <MMDid>
40034

> <Molecular_Formula>
C17H31ClN2O5S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.16422171

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  8 10  1  0
  9 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 12 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  2  0
 15 19  2  0
 18 19  1  0
 17 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
  6 22  1  0
  8 23  1  0
  9 23  1  0
  7 24  1  0
 12 24  1  0
 20 25  2  0
 10 26  1  0
 13 26  1  0
 25 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 21 30  2  0
M  END
> <Source_Id>
34256

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Piroxantrone hydrochloride (USAN)"

> <Canonical_Smiles>
NCCCNc1ccc2c3c(nn2CCNCCO)c4c(O)ccc(O)c4C(=O)c13

> <MMDid>
40035

> <Molecular_Formula>
C21H25N5O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.190655

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
 15 21  1  0
 16 21  1  0
 17 22  1  0
 21 22  2  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
34263

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pirtenidine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCN=C1C=CN(CCCCCCCC)C=C1

> <MMDid>
40036

> <Molecular_Formula>
C21H38N2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.303498

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
M  CHG  2  11  -1  13  -1
M  END
> <Source_Id>
34283

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium glucaldrate (USAN/INN)"

> <Canonical_Smiles>
OCC(O)C(O)C(O)C([O-])C(=O)[O-]

> <MMDid>
40037

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
194.041557

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  4  2  0
  3  4  2  0
M  CHG  1   1  -1
M  END
> <Source_Id>
34285

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium metaphosphate (NF)"

> <Canonical_Smiles>
[O-]P(=O)=O

> <MMDid>
40038

> <Molecular_Formula>
O3P

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
78.957958

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  1
  2  6  1  1
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
34286

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Potassium sodium tartrate (USP)"

> <Canonical_Smiles>
O[C@@H]([C@H](O)C(=O)[O-])C(=O)[O-]

> <MMDid>
40039

> <Molecular_Formula>
C4H4O6

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
147.999692

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0  1  0  0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  2 12  1  0
  8 12  2  0
  3 13  2  0
  8 13  1  0
  4 14  1  0
 14 12  1  1
 15 16  2  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
  9 20  2  0
 16 20  1  0
  9 21  1  0
 17 21  2  0
 10 22  2  0
 15 22  1  0
  5 23  1  0
 10 23  1  0
 17 23  1  0
  7 25  1  0
 11 25  1  0
  6 26  1  0
 14 27  1  0
 28 11  1  1
 24 28  2  0
 26 28  1  0
 27 28  1  0
M  END
> <Source_Id>
34288

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pradefovir mesylate (USAN)"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2CCOC[P@@]3(=O)OCC[C@@H](O3)c4cccc(Cl)c4

> <MMDid>
40040

> <Molecular_Formula>
C17H19ClN5O4P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.08631971

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  8  1  0
  7  9  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
 10 13  1  0
  6 14  1  0
  7 15  1  0
 13 15  2  0
  8 16  1  0
 10 16  1  0
 14 16  1  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 19  2  0
M  END
> <Source_Id>
34291

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pramiracetam hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)N(CCN=C(O)CN1CCCC1=O)C(C)C

> <MMDid>
40041

> <Molecular_Formula>
C14H27N3O2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.210327

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  8  1  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
  2 14  1  0
  8 15  2  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  0
 16 20  1  0
 13 21  1  0
 18 21  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
34293

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pranolium chloride (USAN/INN)"

> <Canonical_Smiles>
CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12

> <MMDid>
40042

> <Molecular_Formula>
C18H26NO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
288.196903

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  1 12  1  0
  6 13  1  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
  4 15  2  0
  5 16  2  0
 15 16  1  0
  8 17  1  0
 14 17  2  0
 10 18  2  0
 15 19  1  0
 13 20  1  0
 19 20  1  0
 16 21  1  0
  9 22  1  0
 11 22  1  0
 19 22  1  0
 12 23  2  0
 20 24  2  0
 12 25  1  0
 18 25  1  0
 17 26  1  0
 18 26  1  0
M  END
> <Source_Id>
34294

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prasugrel hydrochloride (USAN)"

> <Canonical_Smiles>
CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C3CC3)c4ccccc4F

> <MMDid>
40043

> <Molecular_Formula>
C20H20FNO3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.1147932

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  1
  8 16  1  0
 12 16  1  0
M  END
> <Source_Id>
34302

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prenalterol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NC[C@@H](O)COc1ccc(O)cc1

> <MMDid>
40044

> <Molecular_Formula>
C12H19NO3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.136494

$$$$

  SciTegic01210911002D

 56 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  0
 10 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 17  2  0
  8 18  1  0
  9 18  1  0
 11 19  1  0
 12 19  2  0
 10 20  1  0
 13 20  2  0
 12 21  1  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 29 33  1  0
 31 33  2  0
 27 34  1  0
 29 35  1  0
 30 36  1  0
 35 37  1  0
 34 38  1  0
 28 39  1  0
 30 40  1  0
 31 41  1  0
 32 41  2  0
 32 42  1  0
 33 42  1  0
 35 43  1  0
 36 43  1  0
 34 44  1  0
 37 44  2  0
 36 45  2  0
 37 46  1  0
 38 47  2  0
 38 48  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
M  CHG  2  21  -1  43  -1
M  END
> <Source_Id>
34303

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prezatide copper acetate (USAN/INN)"

> <Canonical_Smiles>
CC(=O)O.CC(=O)O.NCCCCC(N=C(O)C(Cc1cnc[nH]1)[N-]C(=O)CN)C(=O)O.NCCCCC(N=C(O)C(Cc2cnc[nH]2)N=C([O-])CN)C(=O)O

> <MMDid>
40045

> <Molecular_Formula>
C32H54N12O12

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
798.39732

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 19  2  0
  2 20  1  0
 14 20  1  0
 15 20  1  0
M  END
> <Source_Id>
34304

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pridefine hydrochloride (USAN)"

> <Canonical_Smiles>
CCN1CCC(=C(c2ccccc2)c3ccccc3)C1

> <MMDid>
40046

> <Molecular_Formula>
C19H21N

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.167399

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  2  0
  6 11  2  0
  7 11  1  0
 10 12  1  0
  8 13  2  0
 12 14  1  0
 13 14  1  0
 12 15  1  0
 10 16  3  0
 11 17  1  0
 15 17  2  0
  1 18  1  0
  9 18  1  0
 13 18  1  0
 14 19  2  0
 15 20  1  0
M  END
> <Source_Id>
34306

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prinomide tromethamine (USAN)"

> <Canonical_Smiles>
Cn1cccc1C(=O)C(C#N)C(=Nc2ccccc2)O

> <MMDid>
40047

> <Molecular_Formula>
C15H13N3O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.100777

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8  9  2  0
 10 12  1  0
 11 12  1  0
  6 13  2  0
  8 14  1  0
 13 14  1  0
  7 15  2  0
 13 15  1  0
  9 16  1  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 10 19  1  0
 17 19  1  0
 16 20  2  0
 18 20  1  0
 14 21  2  0
 16 22  1  0
 21 22  1  0
 12 23  1  0
 11 24  1  0
 15 24  1  0
M  END
> <Source_Id>
34308

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prizidilol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)COc1ccccc1C2=NNC(=NN)C=C2

> <MMDid>
40048

> <Molecular_Formula>
C17H25N5O2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.200825

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  4 17  1  0
 18 19  1  0
 13 20  2  0
 14 20  1  0
 15 21  2  0
 16 21  1  0
 17 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  5 24  1  0
  6 24  1  0
 18 24  1  0
 22 25  2  0
 19 26  1  0
 22 26  1  0
M  END
> <Source_Id>
34309

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Proadifen hydrochloride (USAN)"

> <Canonical_Smiles>
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2

> <MMDid>
40049

> <Molecular_Formula>
C23H31NO2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.235479

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  8 10  1  0
  6 11  1  0
  9 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  2  0
  8 14  1  0
  7 15  1  0
  9 15  2  0
 12 16  1  0
 13 17  1  0
 10 18  2  0
 11 19  2  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  2  0
 12 24  1  0
 14 24  1  0
 13 25  1  0
 15 25  1  0
M  CHG  2  20  -1  22  -1
M  END
> <Source_Id>
34310

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Probicromil calcium (USAN)"

> <Canonical_Smiles>
CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(Oc13)C(=O)[O-])C(=O)[O-]

> <MMDid>
40050

> <Molecular_Formula>
C17H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
342.036472

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  2 12  1  0
  8 13  2  0
  9 13  1  0
  4 14  1  0
 10 15  1  0
 12 15  1  0
 13 15  1  0
  3 16  1  0
 11 16  1  0
 12 16  1  0
 14 17  2  0
 14 18  1  0
 15 18  1  0
M  END
> <Source_Id>
34313

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prodilidine hydrochloride (USAN)"

> <Canonical_Smiles>
CCC(=O)OC1(CCN(C)C1C)c2ccccc2

> <MMDid>
40051

> <Molecular_Formula>
C15H21NO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.157229

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  8  9  1  0
  5 12  1  0
 10 12  2  0
  6 13  2  0
 10 13  1  0
  7 14  1  0
  8 14  1  0
 11 14  1  0
 12 14  1  0
  2 15  1  0
  9 15  1  0
 11 15  1  0
 13 16  1  0
M  END
> <Source_Id>
34315

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Profadol hydrochloride (USAN)"

> <Canonical_Smiles>
CCCC1(CCN(C)C1)c2cccc(O)c2

> <MMDid>
40052

> <Molecular_Formula>
C14H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.162314

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  6  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 14  2  0
 10 14  1  0
 13 14  1  0
  8 15  1  0
 13 15  1  0
 11 16  1  0
 12 16  1  0
 15 16  1  0
M  END
> <Source_Id>
34317

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prolintane hydrochloride (USAN)"

> <Canonical_Smiles>
CCCC(Cc1ccccc1)N2CCCC2

> <MMDid>
40053

> <Molecular_Formula>
C15H23N

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.183049

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 16  2  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 15 18  1  0
 16 20  1  0
 17 20  1  0
 19 20  1  0
  1 21  1  0
 14 21  1  0
 15 21  1  0
 19 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
34321

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Propenzolate hydrochloride (USAN)"

> <Canonical_Smiles>
CN1CCCC(C1)OC(=O)C(O)(C2CCCCC2)c3ccccc3

> <MMDid>
40054

> <Molecular_Formula>
C20H29NO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.214744

$$$$

  SciTegic01210911002D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 13  1  0
 11 13  1  0
 14 12  1  1
 15 12  1  1
 14 15  1  0
 16  4  1  1
 17  5  1  1
 11 18  2  0
 14 18  1  0
  6 19  1  0
 20 15  1  1
 16 20  1  0
 17 20  1  0
 21  1  1  1
  7 21  1  0
 16 21  1  0
 18 21  1  0
 22  2  1  1
  8 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 22 23  1  0
 13 24  2  0
 19 25  2  0
 19 26  1  0
 23 27  1  1
M  CHG  1  26  -1
M  END
> <Source_Id>
34330

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prorenoate potassium (USAN/INN)"

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1[C@H]3C[C@H]3[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)CCC(=O)[O-]

> <MMDid>
40055

> <Molecular_Formula>
C23H31O4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
371.221686

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
  4 16  2  0
  5 16  1  0
  6 17  1  0
 14 17  2  0
  8 18  1  0
 15 18  1  0
 16 18  1  0
  9 19  1  0
 17 19  1  0
  7 20  1  0
 14 21  1  0
 20 21  2  0
 10 22  1  0
 11 22  1  0
 15 22  1  0
 19 23  2  0
 12 24  1  0
 20 24  1  0
 13 25  1  0
 21 25  1  0
M  END
> <Source_Id>
34331

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Proroxan hydrochloride (USAN)"

> <Canonical_Smiles>
O=C(CCN1CCC(C1)c2ccccc2)c3ccc4OCCOc4c3

> <MMDid>
40056

> <Molecular_Formula>
C21H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.167794

$$$$

  SciTegic01210911002D

 36 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 N   0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 11 12  3  0
 13 14  3  0
 15 16  3  0
 17 18  3  0
 19 20  3  0
 21 22  3  0
 23 24  3  0
 25 26  3  0
 27 28  3  0
 29 30  3  0
 31 32  3  0
 33 34  3  0
 35 36  3  0
M  CHG  8   1  -1   3  -1   5  -1   7  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  17  -1  19  -1  21  -1  23  -1  25  -1  27  -1  29  -1  31  -1
M  CHG  2  33  -1  35  -1
M  END
> <Source_Id>
34336

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Prussian blue insoluble (USAN)"

> <Canonical_Smiles>
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

> <MMDid>
40057

> <Molecular_Formula>
C18N18

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
18

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-18

> <accurate_mass>
468.04545

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
M  CHG  1   7  -1
M  END
> <Source_Id>
34345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pyrithione sodium (USAN)"

> <Canonical_Smiles>
[O-]N1C=CC=CC1=S

> <MMDid>
40058

> <Molecular_Formula>
C5H4NOS

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
126.000811

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  4 11  1  0
  5 12  1  0
  2 13  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
  6 15  1  0
 14 16  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 15 17  1  0
 16 18  2  0
M  END
> <Source_Id>
34346

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pyrovalerone hydrochloride (USAN)"

> <Canonical_Smiles>
CCCC(N1CCCC1)C(=O)c2ccc(C)cc2

> <MMDid>
40059

> <Molecular_Formula>
C16H23NO

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.177964

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
  1 19  1  0
 18 19  1  0
  2 20  1  0
 11 21  2  0
 12 21  1  0
 17 21  1  0
 13 22  2  0
 14 22  1  0
 17 23  1  0
 19 23  1  0
 22 23  1  0
 15 24  1  0
 16 24  1  0
 18 24  1  0
 20 25  2  0
 20 26  1  0
 23 26  1  0
M  END
> <Source_Id>
34349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pyrroliphene hydrochloride (USAN)"

> <Canonical_Smiles>
CC(CN1CCCC1)C(Cc2ccccc2)(OC(=O)C)c3ccccc3

> <MMDid>
40060

> <Molecular_Formula>
C23H29NO2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.219829

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
 14 15  1  0
  6 18  1  0
  7 18  1  0
  8 18  1  0
  9 19  1  0
 16 19  1  0
 10 20  1  0
 12 20  1  0
 11 21  1  0
 17 21  2  0
 17 22  1  0
 19 22  2  0
 23 16  1  1
 24  1  1  1
 14 24  1  0
 22 24  1  0
 25  2  1  1
 13 25  1  0
 23 25  1  0
 24 25  1  0
  3 26  1  0
 15 26  1  0
 23 26  1  0
 20 27  2  0
 21 28  1  0
M  END
> <Source_Id>
34350

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quadazocine mesylate (USAN)"

> <Canonical_Smiles>
CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)CCC(=O)CCC4CCCC4

> <MMDid>
40061

> <Molecular_Formula>
C25H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.282429

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
 16 17  2  0
 10 22  2  0
 11 22  1  0
 20 22  1  0
  8 23  2  0
 12 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  1  0
 18 26  2  0
 18 27  1  0
  9 28  2  0
 23 28  1  0
 17 29  1  0
 27 29  2  0
 19 30  1  0
 27 31  1  0
 30 31  2  0
  1 33  1  0
  2 33  1  0
  3 33  1  0
  4 34  1  0
  5 34  1  0
 19 34  1  0
 32 34  1  0
 24 35  1  0
 25 36  2  0
 28 36  1  0
 20 37  1  0
 29 37  1  0
 30 37  1  0
 32 38  2  0
 32 39  1  0
 21 40  1  0
 26 40  1  0
 31 41  1  0
 33 41  1  0
M  CHG  1  39  -1
M  END
> <Source_Id>
34354

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quiflapon sodium (USAN)"

> <Canonical_Smiles>
CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13

> <MMDid>
40062

> <Molecular_Formula>
C34H34ClN2O3S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
585.19731771

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 10  1  0
  6 11  1  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
 16 18  2  0
 17 19  2  0
 10 20  2  0
 16 20  1  0
 11 21  2  0
 17 21  1  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
 19 23  1  0
 14 24  2  0
 20 24  1  0
 15 25  2  0
 21 25  1  0
  3 26  1  0
 22 26  2  0
 24 26  1  0
  4 27  1  0
 23 27  1  0
 25 27  1  0
M  CHG  1  26   1
M  END
> <Source_Id>
34355

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinaldine blue (USAN/INN)"

> <Canonical_Smiles>
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc4ccccc14

> <MMDid>
40063

> <Molecular_Formula>
C25H25N2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
353.202322

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  4  5  1  0
  6  8  1  0
  7  9  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
 10 14  1  0
 11 15  1  0
 14 15  2  0
 12 16  1  0
 16 18  2  0
 13 19  1  0
 17 19  2  0
 16 20  1  0
 17 20  1  0
  5 21  1  0
  6 21  1  0
  7 21  1  0
  8 22  1  0
  9 22  1  0
 17 22  1  0
  2 23  1  0
 14 23  1  0
  3 24  1  0
 15 24  1  0
M  END
> <Source_Id>
34356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinazosin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2N=C(NC(=N)c2cc1OC)N3CCN(CC=C)CC3

> <MMDid>
40064

> <Molecular_Formula>
C17H23N5O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.185175

$$$$

  SciTegic01210911002D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
  1 23  1  0
 21 23  2  0
  2 24  1  0
 22 24  2  0
 15 25  2  0
 16 26  2  0
 17 27  2  0
 25 27  1  0
 18 28  2  0
 26 28  1  0
 21 29  1  0
 25 29  1  0
 22 30  1  0
 26 30  1  0
 19 31  1  0
 29 31  2  0
 20 32  1  0
 30 32  2  0
 23 33  1  0
 27 33  1  0
 24 34  1  0
 28 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <Source_Id>
34358

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quindecamine acetate (USAN)"

> <Canonical_Smiles>
CC(=O)O.CC(=O)O.CC1=CC(=NCCCCCCCCCCN=C2C=C(C)Nc3ccccc23)c4ccccc4N1

> <MMDid>
40065

> <Molecular_Formula>
C34H46N4O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.351906

$$$$

  SciTegic01210911002D

 18 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  5  6  2  0
  4  7  1  0
  8  9  1  0
  2 11  1  0
  4 11  1  0
  8 12  1  0
 10 12  2  0
  5 13  1  0
 10 13  1  0
  6 14  1  0
 12 14  1  0
  3 15  1  0
 11 15  1  0
  7 16  1  0
 14 16  2  0
  9 17  1  0
 15 17  1  0
 16 17  1  0
 13 18  2  0
M  END
> <Source_Id>
34359

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quindonium bromide (USAN/INN)"

> <Canonical_Smiles>
O=C1C=CC2=C3CCC4CCCC4N3CCC2=C1

> <MMDid>
40066

> <Molecular_Formula>
C16H19NO

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.146664

$$$$

  SciTegic01210911002D

 18 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
 10  4  1  1
  7 10  1  0
  8 11  1  0
  9 11  2  0
  7 12  1  0
 11 12  1  0
 13  8  1  1
 10 13  1  0
 14 15  2  0
  9 16  1  0
 14 16  1  0
 12 17  2  0
 14 17  1  0
  5 18  1  0
  6 18  1  0
 13 18  1  0
M  END
> <Source_Id>
34360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinelorane hydrochloride (USAN)"

> <Canonical_Smiles>
CCCN1CCC[C@H]2CC3=NC(=N)NC=C3C[C@H]12

> <MMDid>
40067

> <Molecular_Formula>
C14H22N4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.184446

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
 10  4  1  1
  7 10  1  0
  8 11  1  0
  9 11  2  0
  7 12  1  0
 11 12  1  0
 13  8  1  1
 10 13  1  0
  9 14  1  0
 12 15  2  0
 14 15  1  0
  5 16  1  0
  6 16  1  0
 13 16  1  0
M  END
> <Source_Id>
34365

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinpirole hydrochloride (USAN)"

> <Canonical_Smiles>
CCCN1CCC[C@H]2Cc3n[nH]cc3C[C@H]12

> <MMDid>
40068

> <Molecular_Formula>
C13H21N3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.173547

$$$$

  SciTegic01210911002D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
  5 12  2  0
  6 12  1  0
 11 13  1  0
  7 14  1  0
  8 14  1  0
 12 14  1  0
 13 14  1  0
  1 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  1  0
 13 16  2  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 23 25  1  0
 24 26  1  0
 21 28  2  0
 22 28  1  0
 27 29  1  0
 23 30  1  0
 24 30  1  0
 28 30  1  0
 29 30  1  0
 17 31  1  0
 25 31  1  0
 26 31  1  0
 27 31  1  0
 29 32  2  0
M  CHG  2  15   1  31   1
M  END
> <Source_Id>
34367

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Quinuclium bromide (USAN)"

> <Canonical_Smiles>
C[N+]12CCC(CC1)(C(=O)C2)c3ccccc3.C[N+]45CCC(CC4)(C(=O)C5)c6ccccc6

> <MMDid>
40069

> <Molecular_Formula>
C28H36N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
432.278776

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  1 13  1  0
  2 13  1  0
  3 14  1  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 15 18  1  0
 12 19  1  0
 13 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
M  END
> <Source_Id>
34370

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ractopamine hydrochloride (USAN)"

> <Canonical_Smiles>
CC(CCc1ccc(O)cc1)NCC(O)c2ccc(O)cc2

> <MMDid>
40070

> <Molecular_Formula>
C18H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.167794

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  9  1  1  1
  5 10  1  0
  7 10  2  0
  6 11  2  0
  7 11  1  0
  2 12  1  0
  3 12  1  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 11 14  1  0
  9 15  1  0
 12 15  1  0
 13 16  1  1
  8 17  1  0
 13 17  1  0
M  END
> <Source_Id>
34371

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Radafaxine hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2

> <MMDid>
40071

> <Molecular_Formula>
C13H18ClNO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.10260671

$$$$

  SciTegic01210911002D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  4 11  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
  9 13  2  0
  1 14  1  0
 13 14  1  0
  6 15  1  0
 13 15  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 11 20  1  0
 12 20  1  0
  7 21  1  0
 10 21  1  0
 22 24  1  0
 23 25  1  0
 22 27  1  0
 23 27  1  0
 26 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
 26 32  2  0
 26 33  1  0
 27 34  1  0
M  CHG  3  29  -1  31  -1  33  -1
M  END
> <Source_Id>
34375

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ranitidine bismuth citrate (USAN)"

> <Canonical_Smiles>
CN\C(=C/N(=O)=O)\NCCSCc1oc(CN(C)C)cc1.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

> <MMDid>
40072

> <Molecular_Formula>
C19H27N4O10S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
503.143145

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  7  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 10 18  1  0
 11 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
  3 26  1  0
 27 14  1  1
 23 27  1  0
 28 15  1  1
 29 16  1  1
 28 29  1  0
 30 24  1  1
 28 30  1  0
 25 31  1  0
 24 32  1  0
 23 33  1  0
 31 33  1  0
  7 34  1  0
 32 35  1  0
 36  4  1  1
 17 36  1  0
 30 36  1  0
 35 36  1  0
 37  5  1  1
 25 37  1  0
 27 37  1  0
 29 37  1  0
 18 38  1  0
 19 38  1  0
 31 38  1  1
 20 39  1  0
 21 39  1  0
 22 39  1  0
 32 39  1  1
 26 40  2  0
 34 41  2  0
 26 42  1  0
 33 42  1  1
 34 43  1  0
 35 43  1  1
M  CHG  1  39   1
M  END
> <Source_Id>
34378

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rapacuronium bromide (USAN/INN)"

> <Canonical_Smiles>
CCC(=O)O[C@@H]1[C@@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](OC(=O)C)[C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)N5CCCCC5)[N+]6(CC=C)CCCCC6

> <MMDid>
40073

> <Molecular_Formula>
C37H61N2O4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
597.463682

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  7 12  1  0
  4 13  1  0
  8 13  2  0
 12 14  2  0
 13 14  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 15 17  2  0
 14 18  1  0
 15 18  1  0
 15 19  1  0
M  END
> <Source_Id>
34379

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Recainam hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCCCN=C(O)Nc1c(C)cccc1C

> <MMDid>
40074

> <Molecular_Formula>
C15H25N3O

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.199762

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  8 14  2  0
  9 14  1  0
 12 14  1  0
 10 15  2  0
 11 15  1  0
 13 16  1  0
  1 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  2  0
 17 19  1  0
 16 20  1  0
M  END
> <Source_Id>
34384

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Remacemide hydrochloride (USAN)"

> <Canonical_Smiles>
CC(Cc1ccccc1)(N=C(O)CN)c2ccccc2

> <MMDid>
40075

> <Molecular_Formula>
C17H20N2O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.157563

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6 11  2  0
  7 11  1  0
  6 12  1  0
  8 12  2  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 11 14  1  0
 15 16  2  0
 15 17  1  0
  4 19  1  0
  9 19  1  0
 10 20  2  0
 16 20  1  0
  1 21  1  0
 16 21  1  0
 18 21  1  0
  2 22  1  0
 17 22  1  0
 18 22  1  0
  5 23  1  0
 10 23  1  0
 15 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 17 27  2  0
 18 28  2  0
M  END
> <Source_Id>
34387

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Reproterol hydrochloride (USAN)"

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CCCNCC(O)c3cc(O)cc(O)c3)c2C1=O

> <MMDid>
40076

> <Molecular_Formula>
C18H23N5O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.16992

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
 14 15  2  0
  3 16  1  0
  6 17  2  0
 12 17  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
  7 20  2  0
 16 20  1  0
 17 20  1  0
 14 21  1  0
 18 23  1  0
 15 24  1  0
 22 24  2  0
 19 25  1  0
 22 25  1  0
 21 26  2  0
 22 26  1  0
 13 27  1  0
 16 27  1  0
 21 27  1  0
M  END
> <Source_Id>
34390

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Revaprazan hydrochloride (USAN)"

> <Canonical_Smiles>
CC1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C

> <MMDid>
40077

> <Molecular_Formula>
C22H23FN4

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.1906742

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  4  8  1  0
  7  8  2  0
  9  3  1  1
  5 10  1  0
  7 11  1  0
 10 11  2  0
  8 12  1  0
  9 12  1  0
  6 13  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  1
M  END
> <Source_Id>
34396

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rimiterol hydrobromide (USAN)"

> <Canonical_Smiles>
O[C@@H]([C@@H]1CCCCN1)c2ccc(O)c(O)c2

> <MMDid>
40078

> <Molecular_Formula>
C12H17NO3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.120844

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  1 12  1  0
  2 12  1  0
  3 13  1  0
  4 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  9 15  1  0
 10 16  1  0
 12 16  1  0
 14 17  1  0
 11 18  1  0
 13 18  1  0
  5 23  1  0
 17 23  1  0
 19 23  2  0
 20 23  2  0
 15 24  1  0
 18 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
34401

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Risotilide hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)C)cc1

> <MMDid>
40079

> <Molecular_Formula>
C15H27N3O4S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.144299

$$$$

  SciTegic01210911002D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  9 12  1  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 13 14  1  0
  4 15  1  0
 14 15  2  0
 10 16  1  0
 11 16  2  0
  8 17  1  0
 15 17  1  0
 10 18  2  0
  1 19  1  0
  2 19  1  0
  6 19  1  0
  9 20  1  0
 11 20  1  0
 18 20  1  0
 23 24  2  0
 25 26  1  0
 23 32  1  0
 27 32  2  0
 29 32  1  0
 25 33  1  0
 28 33  2  0
 27 34  1  0
 33 34  1  0
 24 35  1  0
 34 35  2  0
 30 36  1  0
 31 36  2  0
 28 37  1  0
 35 37  1  0
 30 38  2  0
 21 39  1  0
 22 39  1  0
 26 39  1  0
 29 40  1  0
 31 40  1  0
 38 40  1  0
 41 45  1  0
 42 45  1  0
 43 45  2  0
 44 45  2  0
M  END
> <Source_Id>
34405

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rizatriptan sulfate (USAN)"

> <Canonical_Smiles>
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN(C)CCc4c[nH]c5ccc(Cn6cncn6)cc45.OS(=O)(=O)O

> <MMDid>
40080

> <Molecular_Formula>
C30H40N10O4S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
10

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
636.295471

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  9 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
  9 19  2  0
 10 20  2  0
 15 21  1  0
 19 21  1  0
 15 22  1  0
 20 22  1  0
M  END
> <Source_Id>
34406

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Robenidine hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1ccc(\C=N\NC(=N)N\N=C\c2ccc(Cl)cc2)cc1

> <MMDid>
40081

> <Molecular_Formula>
C15H13Cl2N5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.05480042

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  7  1  0
  6  8  1  0
  6 10  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  7 14  2  0
 12 14  1  0
  1 15  1  0
  2 15  1  0
  8 15  1  0
  3 16  1  0
  9 16  1  0
 13 16  1  0
 10 17  1  0
 12 17  1  0
 13 18  2  0
M  END
> <Source_Id>
34407

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rocastine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)CCC1CN(C)C(=S)c2cccnc2O1

> <MMDid>
40082

> <Molecular_Formula>
C13H19N3OS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.124883

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  2  0
 13 15  1  0
 14 16  2  0
  8 19  1  0
  8 20  1  0
 17 21  1  0
 18 22  1  0
  9 23  2  0
 10 23  1  0
 17 24  1  0
 18 24  1  0
 23 24  1  0
 11 25  2  0
 12 25  1  0
 13 26  2  0
 14 26  1  0
 15 27  2  0
 16 27  1  0
 25 30  1  0
 26 30  1  0
 28 30  1  0
 29 31  2  0
 30 31  1  0
 19 32  1  0
 21 32  1  0
 22 32  1  0
 20 33  1  0
 28 33  1  0
 29 33  1  0
 28 34  2  0
 29 35  1  0
  1 36  1  0
 27 36  1  0
M  END
> <Source_Id>
34419

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ropitoin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1)C2(N=C(O)N(CCCN3CCC(CC3)c4ccccc4)C2=O)c5ccccc5

> <MMDid>
40083

> <Molecular_Formula>
C30H33N3O3

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.252192

$$$$

  SciTegic01210911002D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  9  1  0
 10 12  2  0
 11 13  1  0
  2 17  1  0
 14 17  1  0
 18  3  1  1
 15 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 14 21  1  0
 15 22  1  0
 10 23  1  0
 17 23  1  0
 16 24  1  0
 19 24  1  0
  9 25  1  0
 20 25  1  0
 16 26  1  0
 22 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 27 30  1  0
  6 31  1  0
 12 31  1  0
 29 31  1  0
  7 32  1  0
  8 32  1  0
 22 32  1  1
 13 33  2  0
 23 34  2  0
 24 35  1  0
 26 36  2  0
 27 37  1  1
 18 38  1  0
 30 38  1  0
 25 39  1  0
 26 39  1  0
 28 40  1  0
 30 40  1  1
 29 41  1  0
 31 41  1  0
 42 46  1  0
 43 46  1  0
 44 46  1  0
 45 46  2  0
M  CHG  1  42  -1
M  END
> <Source_Id>
34425

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rosaramicin sodium phosphate (USAN)"

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C3(C)OC3C1C.OP(=O)(O)[O-]

> <MMDid>
40084

> <Molecular_Formula>
C31H53NO13P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
678.324907

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 22  9  1  1
 10 23  1  0
 19 23  2  0
 11 24  1  0
 20 24  2  0
 12 25  1  0
 21 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 20 28  1  0
 17 29  2  0
 19 29  1  0
 18 30  2  0
 22 30  1  0
 16 31  1  0
 23 31  1  0
 18 32  1  0
 24 32  1  0
 17 33  1  0
 25 33  2  0
 21 34  2  0
 26 34  1  0
 26 35  1  0
 27 36  2  0
 37 13  1  1
 22 37  1  0
 27 37  1  0
 35 37  1  0
 29 38  1  0
 31 38  2  0
 28 39  1  0
 32 39  2  0
 33 40  1  0
 34 40  1  0
 30 41  1  0
 35 41  2  0
 36 42  1  0
 14 43  1  0
 36 43  1  0
M  CHG  2  40  -1  42  -1
M  END
> <Source_Id>
34427

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rostaporfin (USAN/INN)"

> <Canonical_Smiles>
CCOC(=C1C=C2C3=NC(=CC4=NC(=CC5=NC(=Cc6[n-]c2c(C)c6CC)C(=C5CC)C)C(=C4CC)C)[C@H](C)[C@]13CC)[O-]

> <MMDid>
40085

> <Molecular_Formula>
C37H42N4O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
574.329678

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2  8  1  0
  3  8  1  0
  7  9  1  0
  8  9  1  0
  6 10  1  0
  9 10  1  0
  6 11  3  0
 10 12  2  0
  4 13  1  0
  5 13  1  0
  7 13  1  0
  1 14  1  0
 12 14  1  0
M  END
> <Source_Id>
34436

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sabcomeline hydrochloride (USAN)"

> <Canonical_Smiles>
CO\N=C(/C#N)\C1CN2CCC1CC2

> <MMDid>
40086

> <Molecular_Formula>
C10H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.121512

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 12  1  0
  8 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 18 24  1  0
 20 24  1  0
 22 24  2  0
 23 24  2  0
M  CHG  2   9  -1  21  -1
M  END
> <Source_Id>
34438

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Saccharin calcium (USP)"

> <Canonical_Smiles>
[O-]C1=NS(=O)(=O)c2ccccc12.[O-]C3=NS(=O)(=O)c4ccccc34

> <MMDid>
40087

> <Molecular_Formula>
C14H8N2O6S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
363.981282

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 12 13  1  0
 10 14  1  0
 12 15  1  0
 11 16  1  0
 15 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
M  CHG  1  17  -1
M  END
> <Source_Id>
34442

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Salcaprozate sodium (USAN)"

> <Canonical_Smiles>
OC(=O)CCCCCCCN=C(O)c1ccccc1[O-]

> <MMDid>
40088

> <Molecular_Formula>
C15H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
278.138685

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  CHG  4   8  -1  10  -1  18  -1  20  -1
M  END
> <Source_Id>
34443

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Salcolex (USAN)"

> <Canonical_Smiles>
OS(=O)(=O)O.[O-]C(=O)c1ccccc1[O-].[O-]C(=O)c2ccccc2[O-]

> <MMDid>
40089

> <Molecular_Formula>
C14H10O10S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
369.997275

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  1  1  1
  7  4  1  1
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 11  1  0
 10 12  2  0
  9 13  1  1
 12 14  1  0
 11 15  1  1
 12 15  1  0
 13 15  1  0
  6 16  1  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
  2 20  1  0
  8 20  1  1
M  CHG  1  19  -1
M  END
> <Source_Id>
34449

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sanfetrinem sodium (USAN)"

> <Canonical_Smiles>
CO[C@@H]1CCC[C@H]2[C@H]3[C@H]([C@H](C)O)C(=O)N3C(=C12)C(=O)[O-]

> <MMDid>
40090

> <Molecular_Formula>
C14H18NO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
280.11795

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  7  8  1  0
  6  9  2  0
  6 14  1  0
 10 14  2  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
  4 16  1  0
 11 16  2  0
  5 17  2  0
 11 17  1  0
  2 18  1  0
 12 18  2  0
 12 19  1  0
 15 19  1  0
 10 20  1  0
  9 21  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 16 24  1  0
 22 24  2  0
 23 25  1  0
 22 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 25 31  2  0
 17 32  1  0
 13 33  1  0
 18 33  1  0
 23 33  1  0
 25 34  1  0
 21 37  1  0
 24 37  1  0
 26 38  1  0
 32 38  1  0
 35 38  2  0
 36 38  2  0
M  CHG  1  32  -1
M  END
> <Source_Id>
34452

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Saprisartan potassium (USAN)"

> <Canonical_Smiles>
CCc1cc(C2CC2)c(C(=N)O)n1Cc3ccc4oc(c(Br)c4c3)c5cccc([N-]S(=O)(=O)C(F)(F)F)c5

> <MMDid>
40091

> <Molecular_Formula>
C26H22BrF3N3O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
608.0461012

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  9 14  2  0
 11 15  2  0
  9 16  1  0
 10 17  2  0
 14 17  1  0
 10 18  1  0
 16 18  2  0
 14 19  1  0
 15 19  1  0
 15 20  1  0
 12 21  1  0
 16 22  1  0
  5 23  1  0
  6 23  1  0
  7 24  1  0
  8 24  1  0
 18 24  1  0
 11 25  1  0
 13 25  1  0
 17 25  1  0
 19 26  2  0
 20 27  2  0
 20 28  1  0
M  END
> <Source_Id>
34453

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sarafloxacin hydrochloride (USAN)"

> <Canonical_Smiles>
OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <MMDid>
40092

> <Molecular_Formula>
C20H17F2N3O3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.1237984

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
 11 16  2  0
 12 16  1  0
 13 16  1  0
  5 17  2  0
  6 17  1  0
  3 18  2  0
  7 18  1  0
 11 19  1  0
 14 19  2  0
 17 19  1  0
  8 20  2  0
  9 20  1  0
 10 21  1  0
 21 15  1  1
  4 22  2  0
 18 22  1  0
 20 23  1  0
 12 24  2  0
 14 24  1  0
 13 25  1  0
 15 25  1  0
 21 26  1  0
 22 26  1  0
M  END
> <Source_Id>
34454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sarizotan hydrochloride (USAN)"

> <Canonical_Smiles>
Fc1ccc(cc1)c2cncc(CNC[C@@H]3CCc4ccccc4O3)c2

> <MMDid>
40093

> <Molecular_Formula>
C22H21FN2O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.1637912

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8  9  2  0
 10 11  1  0
 12 13  2  0
  4 19  2  0
  5 19  1  0
 10 19  1  0
  6 20  1  0
 17 20  1  0
  7 21  1  0
 14 21  2  0
  8 22  1  0
 15 22  2  0
  9 23  1  0
 14 24  1  0
 20 24  2  0
 15 25  1  0
 23 25  2  0
 16 26  1  0
 23 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 11 31  1  0
 12 31  1  0
 18 31  2  0
 13 32  1  0
 16 32  1  0
 18 32  1  0
 17 33  1  0
 26 33  1  0
M  CHG  1  31   1
M  END
> <Source_Id>
34470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sepazonium chloride (USAN/INN)"

> <Canonical_Smiles>
Clc1ccc(COC(Cn2cc[n+](CCc3ccccc3)c2)c4ccc(Cl)cc4Cl)c(Cl)c1

> <MMDid>
40094

> <Molecular_Formula>
C26H23Cl4N2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
519.05699784

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
 12 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 11 20  1  0
 14 21  1  0
 15 21  1  0
M  END
> <Source_Id>
34472

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Seproxetine hydrochloride (USAN)"

> <Canonical_Smiles>
NCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <MMDid>
40095

> <Molecular_Formula>
C16H16F3NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.1183986

$$$$

  SciTegic01210911002D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 12  1  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
  9 17  2  0
 15 17  1  0
 10 18  2  0
 16 18  1  0
 14 19  1  0
 16 20  1  0
 19 21  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 17 24  1  0
 19 24  1  0
 13 25  1  0
 18 25  1  0
 21 25  1  0
 22 26  2  0
  2 27  1  0
 22 27  1  0
M  END
> <Source_Id>
34473

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Serazapine hydrochloride (USAN)"

> <Canonical_Smiles>
COC(=O)c1c2C3CN(C)CCN3c4ccccc4Cn2c5ccccc15

> <MMDid>
40096

> <Molecular_Formula>
C22H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.179027

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  7  8  2  0
  9 11  1  0
  4 13  1  0
 10 14  1  0
  4 15  1  0
 12 16  1  0
  5 17  2  0
  6 17  1  0
 10 17  1  0
  7 18  1  0
  9 18  1  0
  8 19  1  0
 19 20  2  0
 18 21  2  0
 20 21  1  0
 11 23  1  0
 12 23  1  0
 20 24  1  0
 22 24  2  0
 19 25  1  0
 22 26  1  0
 13 29  1  0
 14 29  1  0
 21 30  1  0
 22 30  1  0
 15 31  1  0
 16 31  1  0
 27 31  2  0
 28 31  2  0
M  END
> <Source_Id>
34476

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sibenadet hydrochloride (USAN)"

> <Canonical_Smiles>
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c3sc(O)nc13

> <MMDid>
40097

> <Molecular_Formula>
C22H28N2O5S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.143965

$$$$

  SciTegic01210911002D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  2  0
  1  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  5 17  2  0
  6 17  1  0
 15 17  1  0
  7 18  2  0
  8 18  1  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
 15 23  1  0
 16 23  1  0
 19 23  1  0
 20 23  1  0
 11 24  2  0
 12 24  1  0
 13 25  2  0
 14 25  1  0
  9 26  2  0
 21 26  1  0
 10 27  2  0
 22 27  1  0
M  END
> <Source_Id>
34477

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sibopirdine (USAN/INN)"

> <Canonical_Smiles>
C(c1ccncc1)C2(Cc3ccncc3)c4cccnc4c5ncccc25

> <MMDid>
40098

> <Molecular_Formula>
C23H18N4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.153146

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
34487

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium ascorbate (USP/INN)"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1OC(=O)C(=C1[O-])O

> <MMDid>
40099

> <Molecular_Formula>
C6H7O6

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
175.023716

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
  4 12  1  0
  8 12  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
34489

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium dehydroacetate (NF)"

> <Canonical_Smiles>
CC(=O)[C-]1C(=O)OC(=CC1=O)C

> <MMDid>
40100

> <Molecular_Formula>
C8H7O4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
167.033886

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
M  CHG  1   6  -1
M  END
> <Source_Id>
34490

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium dichloroacetate (USAN)"

> <Canonical_Smiles>
[O-]C(=O)C(Cl)Cl

> <MMDid>
40101

> <Molecular_Formula>
C2HCl2O2

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
126.93481142

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  8  1  0
  6  8  1  0
  7  8  1  0
  7 12  1  0
  9 13  1  0
 10 13  2  0
 11 13  2  0
 12 13  1  0
M  CHG  1   9  -1
M  END
> <Source_Id>
34491

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium ethasulfate (USAN)"

> <Canonical_Smiles>
CCCCC(CC)COS(=O)(=O)[O-]

> <MMDid>
40102

> <Molecular_Formula>
C8H17O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
209.084207

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
M  CHG  1   2  -1
M  END
> <Source_Id>
34493

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium formaldehyde sulfoxylate (NF)"

> <Canonical_Smiles>
OS(=O)C[O-]

> <MMDid>
40103

> <Molecular_Formula>
CH3O3S

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
94.979742

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
34499

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium phenylbutyrate (USAN)"

> <Canonical_Smiles>
[O-]C(=O)CCCc1ccccc1

> <MMDid>
40104

> <Molecular_Formula>
C10H11O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
163.075356

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 20 26  1  0
 22 26  1  0
M  CHG  1  24  -1
M  END
> <Source_Id>
34504

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium stearyl fumarate (NF)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C(=O)[O-]

> <MMDid>
40105

> <Molecular_Formula>
C22H39O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
367.284286

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  3  5  2  0
  2  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
 10 11  1  0
  4 16  1  0
 12 16  2  0
  5 17  1  0
 14 17  2  0
 16 17  1  0
  6 18  1  0
 13 18  2  0
  7 19  2  0
 12 19  1  0
  8 20  2  0
 13 20  1  0
  9 21  2  0
 14 21  1  0
 15 22  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 10 25  1  0
 15 25  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  1
 23 28  2  0
 23 29  1  0
M  END
> <Source_Id>
34506

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Solabegron hydrochloride (USAN)"

> <Canonical_Smiles>
O[C@H](CNCCNc1cccc(c1)c2cccc(c2)C(=O)O)c3cccc(Cl)c3

> <MMDid>
40106

> <Molecular_Formula>
C23H23ClN2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.13972071

$$$$

  SciTegic01210911002D

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  3 10  1  0
  4 10  1  0
  6 10  1  0
  3 11  1  0
  5 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  8 12  1  0
  1 13  1  0
  2 13  1  0
  9 13  1  0
  6 14  1  0
  7 14  1  0
  8 14  1  0
  9 14  1  0
 13 15  1  0
M  END
> <Source_Id>
34508

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Somantadine hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(N)CC12CC3CC(CC(C3)C1)C2

> <MMDid>
40107

> <Molecular_Formula>
C14H25N

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.198699

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 11  1  0
 12 14  1  0
 13 15  1  0
 10 16  1  0
  3 17  2  0
 10 17  1  0
  5 18  2  0
  6 18  1  0
  7 19  2  0
  8 19  1  0
  4 20  2  0
 17 20  1  0
 21  9  1  1
 20 21  1  0
 11 23  1  0
 12 23  1  0
 13 23  1  0
 14 24  1  0
 15 24  1  0
 18 24  1  0
 16 27  1  0
 21 27  1  0
 19 28  1  0
 22 28  1  0
 25 28  2  0
 26 28  2  0
M  END
> <Source_Id>
34509

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sonepiprazole mesylate (USAN)"

> <Canonical_Smiles>
NS(=O)(=O)c1ccc(cc1)N2CCN(CC[C@H]3OCCc4ccccc34)CC2

> <MMDid>
40108

> <Molecular_Formula>
C21H27N3O3S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.177313

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  1  8  1  0
  2  8  1  0
  4  9  1  0
  6  9  2  0
  6 10  1  0
  5 11  1  0
 10 11  2  0
  7 12  1  0
  9 12  1  0
  7 13  1  0
  8 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  3 19  1  0
 14 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
34519

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Soterenol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)c1ccc(O)c(NS(=O)(=O)C)c1

> <MMDid>
40109

> <Molecular_Formula>
C12H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.114379

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  2  4  1  0
  1  5  1  0
  3  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  2 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  2  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
34521

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sparfosate sodium (USAN)"

> <Canonical_Smiles>
OC(=O)[C@@H](CC(=O)[O-])N=C([O-])CP(=O)(O)O

> <MMDid>
40110

> <Molecular_Formula>
C6H8NO8P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
252.997658

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  5  6  2  0
  4  8  1  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  5 16  1  0
 13 16  2  0
 14 16  1  0
  6 17  1  0
 13 18  1  0
 17 18  2  0
  7 19  1  0
 15 20  1  0
 19 20  1  0
 14 21  1  0
 22  8  1  1
  9 22  1  0
 15 22  1  0
 17 23  1  0
 18 24  1  0
  1 25  1  0
 19 25  1  1
 21 25  1  0
 10 26  1  0
 11 26  1  0
 20 26  1  1
 21 27  2  0
 12 28  1  0
 22 28  1  0
M  END
> <Source_Id>
34524

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Spiradoline mesylate (USAN)"

> <Canonical_Smiles>
CN([C@@H]1CC[C@@]2(CCCO2)C[C@H]1N3CCCC3)C(=O)Cc4ccc(Cl)c(Cl)c4

> <MMDid>
40111

> <Molecular_Formula>
C22H30Cl2N2O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.16843342

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Ge  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  6  1  0
  8 11  1  0
  9 12  1  0
  7 13  1  0
  7 14  1  0
 10 15  1  0
  8 17  1  0
  9 17  1  0
 10 17  1  0
 16 17  1  0
  5 18  1  0
  6 18  1  0
 11 18  1  0
 12 18  1  0
  3 19  1  0
  4 19  1  0
 13 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  1  0
M  END
> <Source_Id>
34525

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Spirogermanium hydrochloride (USAN)"

> <Canonical_Smiles>
CC[Ge]1(CC)CCC2(CCN(CCCN(C)C)C2)CC1

> <MMDid>
40112

> <Molecular_Formula>
C17H36GeN2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
1

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.2120984

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  8  1  0
  5  8  1  0
  6  8  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
M  END
> <Source_Id>
34527

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Spiroplatin (USAN/INN)"

> <Canonical_Smiles>
NCC1(CN)CCCCC1

> <MMDid>
40113

> <Molecular_Formula>
C8H18N2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.146998

$$$$

  SciTegic01210911002D

 49 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
 10 11  1  0
  9 12  1  0
 13 15  1  0
 14 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  1 23  1  0
  2 23  1  0
 24  3  1  1
  9 24  1  0
 25 21  1  1
 22 25  1  0
 13 26  1  0
 21 26  1  0
 27 10  1  1
 24 27  1  0
 28 11  1  1
 29 14  1  1
 22 30  1  0
 31 12  1  1
 23 31  1  0
 32 28  1  1
 29 32  1  0
 30 32  1  0
 33  4  1  1
 15 33  1  0
 25 33  1  0
 29 33  1  0
 34  5  1  1
 16 34  1  0
 27 34  1  0
 28 34  1  0
 17 35  1  0
 18 36  1  0
 19 36  1  0
 20 37  1  0
 26 37  1  1
 30 38  1  1
 31 42  1  0
 39 43  1  0
 40 43  2  0
 41 43  2  0
 42 43  1  0
 45 44  1  1
 45 46  1  0
 45 47  1  0
 46 48  2  0
 46 49  1  0
M  END
> <Source_Id>
34530

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Squalamine lactate (USAN)"

> <Canonical_Smiles>
CC(C)[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)NCCCNCCCCN)OS(=O)(=O)O.C[C@@H](O)C(=O)O

> <MMDid>
40114

> <Molecular_Formula>
C37H71N3O8S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.496188

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6 13  1  0
  9 13  2  0
  7 14  1  0
 10 14  2  0
  8 15  1  0
 11 15  2  0
  7 16  2  0
  6 17  2  0
  8 18  2  0
  4 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
  5 25  1  0
 20 25  1  0
 12 26  2  0
 13 26  1  0
 14 27  1  0
 22 27  1  0
 15 28  1  0
 21 28  1  0
  1 29  1  0
  9 29  1  0
 17 29  1  0
  2 30  1  0
 10 30  1  0
 16 30  1  0
  3 31  1  0
 11 31  1  0
 18 31  1  0
 12 32  1  0
 20 33  2  0
 21 34  2  0
 22 35  2  0
M  END
> <Source_Id>
34532

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Stallimycin hydrochloride (USAN)"

> <Canonical_Smiles>
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N=CO)cn2C)cc1C(=O)NCCC(=N)N

> <MMDid>
40115

> <Molecular_Formula>
C22H27N9O4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.218601

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  CHG  4  35  -1  36  -1  40  -1  42  -1
M  END
> <Source_Id>
34536

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Stannsoporfin (USAN/INN)"

> <Canonical_Smiles>
CCC1=C(C)c2cc3nc(cc4nc(cc5[n-]c(cc1[n-]2)c(C)c5CC)C(=C4CCC(=O)[O-])C)c(CCC(=O)[O-])c3C

> <MMDid>
40116

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
562.25581

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 15 21  2  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  2  0
 11 26  1  0
 14 26  1  0
 12 27  2  0
 13 27  1  0
 15 27  1  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
  8 30  1  0
 20 30  1  0
  9 31  2  0
 21 31  1  0
 22 32  1  0
 23 32  1  0
 28 32  1  0
 24 33  1  0
 25 33  1  0
 29 33  1  0
  2 34  1  0
 30 34  2  0
 31 34  1  0
M  CHG  1  34   1
M  END
> <Source_Id>
34539

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Stilbazium iodide (USAN/INN)"

> <Canonical_Smiles>
CC[n+]1c(C=Cc2ccc(cc2)N3CCCC3)cccc1C=Cc4ccc(cc4)N5CCCC5

> <MMDid>
40117

> <Molecular_Formula>
C31H36N3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
450.291471

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  2  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
 10 20  2  0
 11 20  1  0
 12 20  1  0
 13 21  1  0
 14 21  2  0
 15 21  1  0
 16 22  2  0
 17 22  1  0
  4 23  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
 19 24  1  0
 22 24  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
34540

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Stilonium iodide (USAN/INN)"

> <Canonical_Smiles>
CC[N+](CC)(CC)CCOc1ccc(\C=C\c2ccccc2)cc1

> <MMDid>
40118

> <Molecular_Formula>
C22H30NO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
324.233288

$$$$

  SciTegic01210911002D

 55 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  5  2  1  1
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 12  3  1  1
 10 12  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
 11 40  1  0
  5 41  1  0
 12 41  1  0
 11 42  1  1
 12 42  1  0
  6 43  1  1
  7 44  1  1
  8 45  1  1
  9 46  1  1
 10 47  1  1
 13 48  1  0
 14 48  2  0
 15 48  2  0
 37 48  1  0
 16 49  1  0
 17 49  2  0
 18 49  2  0
 38 49  1  0
 19 50  1  0
 20 50  2  0
 21 50  2  0
 39 50  1  0
 22 51  1  0
 23 51  2  0
 24 51  2  0
 43 51  1  0
 25 52  1  0
 26 52  2  0
 27 52  2  0
 44 52  1  0
 28 53  1  0
 29 53  2  0
 30 53  2  0
 45 53  1  0
 31 54  1  0
 32 54  2  0
 33 54  2  0
 46 54  1  0
 34 55  1  0
 35 55  2  0
 36 55  2  0
 47 55  1  0
M  CHG  8  13  -1  16  -1  19  -1  22  -1  25  -1  28  -1  31  -1  34  -1
M  END
> <Source_Id>
34545

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sucrosofate potassium (USAN)"

> <Canonical_Smiles>
[O-]S(=O)(=O)OC[C@@H]1O[C@@H](O[C@]2(COS(=O)(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]

> <MMDid>
40119

> <Molecular_Formula>
C12H14O35S8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
973.703751

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  1  0
  2 13  1  0
  4 13  1  0
  5 13  1  0
 12 14  2  0
 12 15  1  0
  3 16  1  0
 14 16  1  0
 15 17  2  0
 14 18  1  0
 17 19  1  0
 18 19  2  0
 15 20  1  0
 17 21  1  0
  6 22  1  0
  7 23  1  0
  8 23  1  0
  9 23  1  0
 16 24  2  0
 10 27  1  0
 18 27  1  0
 11 28  1  0
 19 28  1  0
  1 29  1  0
 22 29  1  0
 25 29  2  0
 26 29  2  0
M  END
> <Source_Id>
34548

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulamserod hydrochloride (USAN)"

> <Canonical_Smiles>
CS(=O)(=O)NCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1

> <MMDid>
40120

> <Molecular_Formula>
C19H28ClN3O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.14382071

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 14  1  0
 13 15  2  0
 12 16  2  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  2   8  -1  19  -1
M  END
> <Source_Id>
34556

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfanilate zinc (USAN)"

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)[O-].Nc2ccc(cc2)S(=O)(=O)[O-]

> <MMDid>
40121

> <Molecular_Formula>
C12H12N2O6S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
344.012582

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  1 14  1  0
  4 14  1  0
  5 15  1  0
  6 15  2  0
  7 15  1  0
  8 16  1  0
 12 16  2  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
 16 19  1  0
 12 20  1  0
 18 20  2  0
 13 21  1  0
 14 21  1  0
 18 22  1  0
 19 23  1  0
  2 25  1  0
 17 25  1  0
  3 26  1  0
 20 26  1  0
 24 26  2  0
M  END
> <Source_Id>
34561

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfinalol hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(CCC(C)NCC(O)c2ccc(O)c(c2)S(=O)C)cc1

> <MMDid>
40122

> <Molecular_Formula>
C20H27NO4S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
377.16608

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5 10  1  0
  7 10  2  0
  7 11  1  0
  9 11  1  0
  6 12  1  0
 11 12  2  0
  8 13  1  0
 10 13  1  0
  1 14  1  0
  2 14  1  0
  3 14  1  0
  8 15  1  0
 14 15  1  0
 12 16  1  0
 13 17  1  0
  4 20  1  0
  9 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
34564

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sulfonterol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(C)NCC(O)c1ccc(O)c(CS(=O)(=O)C)c1

> <MMDid>
40123

> <Molecular_Formula>
C14H23NO4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.13478

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
 10 17  1  1
 12 17  2  0
  9 18  1  1
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 27  1  1
 16 27  1  0
 18 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  CHG  2  20  -1  23  -1
M  END
> <Source_Id>
34576

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Suncillin sodium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]

> <MMDid>
40124

> <Molecular_Formula>
C16H17N3O7S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
427.049696

$$$$

  SciTegic01210911002D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 11 21  1  0
 12 22  1  0
 23 24  1  0
 13 27  2  0
 14 27  1  0
 25 27  1  0
 15 28  2  0
 16 28  1  0
 26 28  1  0
 17 29  2  0
 18 29  1  0
 19 30  2  0
 20 30  1  0
  3 31  1  0
 21 31  1  0
 25 31  1  0
  4 32  1  0
 22 32  1  0
 26 32  1  0
 23 33  1  0
 29 33  1  0
 24 34  1  0
 30 34  1  0
M  END
> <Source_Id>
34583

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Symetine hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCN(C)Cc1ccc(OCCOc2ccc(CN(C)CCCCCC)cc2)cc1

> <MMDid>
40125

> <Molecular_Formula>
C30H48N2O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.371578

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 15 19  2  0
 20  2  1  1
 17 20  1  0
 16 21  2  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 22 24  2  0
 23 24  1  0
 22 25  1  0
 21 26  1  0
 23 26  2  0
 20 27  1  0
 25 27  2  0
 24 28  1  0
 25 29  1  0
M  END
> <Source_Id>
34590

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talnetant hydrochloride (USAN)"

> <Canonical_Smiles>
CC[C@@H](N=C(O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4

> <MMDid>
40126

> <Molecular_Formula>
C25H22N2O2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.168128

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  2  0
 11 16  1  0
 12 17  2  0
 13 18  2  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 17 19  1  0
 14 20  1  0
 16 20  1  0
 18 20  1  0
  3 21  1  0
 15 21  1  0
 19 22  1  0
 20 22  1  0
M  END
> <Source_Id>
34591

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talopram hydrochloride (USAN)"

> <Canonical_Smiles>
CNCCCC1(OC(C)(C)c2ccccc12)c3ccccc3

> <MMDid>
40127

> <Molecular_Formula>
C20H25NO

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.193614

$$$$

  SciTegic01210911002D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  9  1  0
  8 10  2  0
  3 11  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 12 16  1  0
 13 16  1  0
  4 17  2  0
  5 18  2  0
 17 18  1  0
 19  6  1  1
 20 21  2  0
 20 22  1  0
 14 23  1  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 21 28  1  0
 27 29  2  0
 11 30  1  0
 24 30  2  0
 12 31  1  0
 15 31  1  0
 13 32  2  0
 22 32  1  0
 16 33  2  0
 20 33  1  0
 19 34  1  0
 23 34  1  0
 21 35  1  0
 27 35  1  0
 22 36  2  0
 27 36  1  0
 23 37  2  0
 24 38  1  0
 25 39  2  0
 25 40  1  0
 26 41  2  0
 26 42  1  0
M  END
> <Source_Id>
34593

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Talotrexin ammonium (USAN)"

> <Canonical_Smiles>
NC1=C2N=C(CNc3ccc(cc3)C(=O)N[C@H](CCCN=C(O)c4ccccc4C(=O)O)C(=O)O)C=NC2=NC(=N)N1

> <MMDid>
40128

> <Molecular_Formula>
C27H27N9O6

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.208431

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 11 12  1  0
 10 13  1  0
  8 14  2  0
 10 15  1  0
 14 15  1  0
  9 16  2  0
 14 16  1  0
 15 17  2  0
  2 18  1  0
 11 18  1  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
 12 19  1  0
  5 20  1  0
 16 20  1  0
 17 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
34598

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tandamine hydrochloride (USAN)"

> <Canonical_Smiles>
CCn1c2c(CCSC2(C)CCN(C)C)c3ccccc13

> <MMDid>
40129

> <Molecular_Formula>
C18H26N2S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.181669

$$$$

  SciTegic01210911002D

 43 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 13 15  1  0
 14 16  1  0
 13 17  1  0
 14 18  1  0
  1 19  1  0
  2 19  1  0
  3 20  1  0
  4 20  1  0
  5 21  1  0
  6 21  1  0
 15 22  1  0
 16 23  1  0
 19 24  1  0
 25 20  1  1
 26 21  1  1
 22 27  1  1
 25 28  1  0
 23 29  1  1
 24 30  1  0
 26 31  1  0
  7 32  1  0
  8 32  1  0
  9 32  1  0
 24 33  1  1
 28 33  2  0
 27 34  2  0
 32 34  1  0
 10 35  1  0
 11 35  1  0
 25 35  1  0
 12 36  1  0
 26 36  1  0
 30 36  1  0
 17 37  1  0
 22 37  1  0
 29 37  1  0
 18 38  1  0
 23 38  1  0
 31 38  1  0
 27 39  1  0
 28 40  1  0
 29 41  2  0
 30 42  2  0
 31 43  2  0
M  END
> <Source_Id>
34602

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tasidotin hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)[C@@H](N=C(O)[C@@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N2CCC[C@@H]2C(=NC(C)(C)C)O

> <MMDid>
40130

> <Molecular_Formula>
C32H58N6O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
606.446869

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 12  1  0
 11 13  1  0
  6 14  1  0
 15 18  1  0
 16 18  1  0
  7 19  2  0
  8 19  1  0
 20 21  2  0
 20 22  1  0
 17 24  2  0
 21 24  1  0
  1 25  1  0
 21 25  1  0
 23 25  1  0
  2 26  1  0
 22 26  1  0
 23 26  1  0
  9 27  1  0
 10 27  1  0
 11 27  1  0
 12 28  1  0
 13 28  1  0
 15 28  1  0
 16 29  1  0
 17 29  1  0
 20 29  1  0
 18 30  1  0
 22 31  2  0
 23 32  2  0
 14 33  1  0
 19 33  1  0
M  END
> <Source_Id>
34605

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tazifylline hydrochloride (USAN)"

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(CC(O)CN3CCN(CCCSc4ccccc4)CC3)c2C1=O

> <MMDid>
40131

> <Molecular_Formula>
C23H32N6O3S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.22566

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  5  8  1  0
  6  8  1  0
  3 10  1  0
  9 10  2  0
  5 11  1  0
  7 11  1  0
  8 12  1  0
  6 13  1  0
  9 13  1  0
  4 14  1  0
  9 14  1  0
M  END
> <Source_Id>
34607

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tazolol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)NCC(O)COc1nccs1

> <MMDid>
40132

> <Molecular_Formula>
C9H16N2O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.093249

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  3  7  1  0
  7  6  1  1
  1  8  1  0
  5  8  2  0
  2  9  1  0
  9 10  1  0
  4 11  1  0
  7 11  1  0
  5 12  1  0
  9 12  2  0
  6 13  1  0
  8 13  1  0
M  END
> <Source_Id>
34609

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tebanicline tosylate (USAN)"

> <Canonical_Smiles>
Clc1ccc(OC[C@H]2CCN2)cn1

> <MMDid>
40133

> <Molecular_Formula>
C9H11ClN2O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.05599071

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  7  1  0
  5  8  2  0
  6  9  1  0
  5 10  1  0
  4 11  1  0
  6 12  1  0
 14  1  1  1
  7 15  2  0
  9 15  1  0
  8 16  1  0
 13 16  2  0
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 11 18  2  0
 15 18  1  0
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 14 20  1  0
  2 21  1  0
 17 21  1  0
M  END
> <Source_Id>
34613

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tecalcet hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cccc(c1)[C@H](C)NCCCc2ccccc2Cl

> <MMDid>
40134

> <Molecular_Formula>
C18H22ClNO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.13899171

$$$$

  SciTegic01210911002D

121130  0  0  0  0            999 V2000
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  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 16 19  2  0
 17 20  2  0
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 22 23  1  0
  2 36  1  0
  3 36  1  0
 24 36  1  0
 37  4  1  1
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 48 31  1  1
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 44 50  2  0
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 51116  1  0
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 69120  1  0
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112121  1  0
113121  1  0
114121  2  0
M  END
> <Source_Id>
34618

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Telavancin hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc3c4Oc5ccc(cc5Cl)[C@H](O)[C@H](N=C(O)[C@H](CC(C)C)NC)C(=N[C@H](CC(=N)O)C(=N[C@@H]6C(=N[C@@H]7C(=N[C@H]([C@@H](O)c8ccc(Oc3cc6c4)
c(Cl)c8)C(=N[C@@H](C(=O)O)c9cc(O)c(CNCP(=O)(O)O)c(O)c9c%10cc7ccc%10O)O)O)O)O)O)O[C@H](C)[C@@H]1O

> <MMDid>
40135

> <Molecular_Formula>
C80H106Cl2N11O27P

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
80

> <N_Count>
11

> <O_Count>
27

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1753.63743642

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 12 16  2  0
 13 17  2  0
 16 17  1  0
 14 18  2  0
 15 19  2  0
 18 19  1  0
 17 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
  1 22  1  0
  6 22  1  0
  8 23  1  0
  9 23  1  0
  7 24  1  0
 12 24  1  0
 20 25  2  0
 10 26  1  0
 13 26  1  0
 25 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 21 30  2  0
M  END
> <Source_Id>
34619

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Teloxantrone hydrochloride (USAN)"

> <Canonical_Smiles>
CNCCNc1ccc2c3c(nn2CCNCCO)c4c(O)ccc(O)c4C(=O)c13

> <MMDid>
40136

> <Molecular_Formula>
C21H25N5O4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.190655

$$$$

  SciTegic01210911002D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  1  0
  2 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 15 16  2  0
  3 18  1  0
 13 19  2  0
 15 19  1  0
 14 20  2  0
 19 20  1  0
 17 21  1  0
 16 22  1  0
 18 23  2  0
 20 24  1  0
 23 24  1  0
 21 25  2  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
  4 28  1  0
  5 28  1  0
  6 28  1  0
 18 29  1  0
 21 29  1  0
  7 30  1  0
  8 30  1  0
 17 30  1  0
 22 31  2  0
 26 32  2  0
 27 33  2  0
  9 34  1  0
 26 34  1  0
 10 35  1  0
 27 35  1  0
 22 36  1  0
 28 36  1  0
M  END
> <Source_Id>
34620

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Teludipine hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C(=O)OCC)CN(C)C

> <MMDid>
40137

> <Molecular_Formula>
C28H38N2O6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.272988

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  1  5  2  0
  3  7  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  8  9  2  0
  2 10  2  0
  8 11  1  0
 10 12  1  0
 11 12  2  0
 11 13  1  0
  7 15  1  0
 14 16  2  0
  9 17  1  0
 13 17  1  0
 14 17  1  0
 12 18  1  0
 13 19  2  0
 14 20  1  0
  5 21  1  0
 10 21  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
34630

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tenidap sodium (USAN)"

> <Canonical_Smiles>
OC(=N)N1C(=O)\C(=C(/[O-])\c2cccs2)\c3cc(Cl)ccc13

> <MMDid>
40138

> <Molecular_Formula>
C14H8ClN2O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
318.99386771

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  6  1  1  1
  2  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  3 11  2  0
  8 11  1  0
  3 12  1  0
  9 12  2  0
  4 13  2  0
  7 13  1  0
  2 14  1  0
  4 14  1  0
  9 14  1  0
  5 18  1  0
  6 18  1  0
  5 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
M  END
> <Source_Id>
34631

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tenofovir (USAN)"

> <Canonical_Smiles>
C[C@@H](Cn1cnc2c(N)ncnc12)OCP(=O)(O)O

> <MMDid>
40139

> <Molecular_Formula>
C9H14N5O4P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.078342

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
  8 16  1  0
 17 19  1  0
 18 20  1  0
  9 21  1  0
  2 23  1  0
 10 23  1  0
 11 24  2  0
 12 24  1  0
 13 25  1  0
 22 25  2  0
 14 26  2  0
 15 26  1  0
 22 27  1  0
 23 27  2  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
 24 28  1  0
 27 29  1  0
 16 30  1  0
 17 30  1  0
 18 30  1  0
 19 31  1  0
 20 31  1  0
 25 31  1  0
 21 32  1  0
 26 32  1  0
M  END
> <Source_Id>
34635

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Teroxalene hydrochloride (USAN)"

> <Canonical_Smiles>
CCC(C)(C)c1ccc(OCCCCCCN2CCN(CC2)c3ccc(C)c(Cl)c3)cc1

> <MMDid>
40140

> <Molecular_Formula>
C28H41ClN2O

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.29074071

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  4  8  1  0
  5  8  1  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  6 10  1  0
  7 10  1  0
  9 11  1  0
 10 12  1  0
M  END
> <Source_Id>
34637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Terpin hydrate (USP)"

> <Canonical_Smiles>
CC(C)(O)C1CCC(C)(O)CC1

> <MMDid>
40141

> <Molecular_Formula>
C10H20O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.14633

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  5  7  2  0
  4  8  2  0
  6  8  1  0
  7  9  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  8 18  1  0
 10 18  1  0
 17 18  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
 19 26  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  1
 23 29  1  1
 24 30  1  1
 25 31  1  1
M  END
> <Source_Id>
34645

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tetrazolast meglumine (USAN)"

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.c1ccc2c(c1)cc(c3nn[nH]n3)c4nnnn24

> <MMDid>
40142

> <Molecular_Formula>
C17H23N9O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
9

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.182216

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  1  0
 19  1  1  1
  9 19  1  0
 20  2  1  1
 11 20  1  0
 21  3  1  1
 12 21  1  0
 22  4  1  1
 15 22  1  0
 23  5  1  1
 24  6  1  1
 10 25  1  0
 25 16  1  1
 16 26  2  0
 17 26  1  0
 27 13  1  1
 14 27  1  0
 18 28  1  0
 29 15  1  1
 24 29  1  0
 30 19  1  1
 23 30  1  0
 25 30  1  0
 28 31  2  0
 23 32  1  0
 31 32  1  0
 20 33  1  0
 22 33  1  0
 21 34  1  0
 34 26  1  1
 31 35  1  0
 17 36  1  0
 28 37  1  0
 32 38  2  0
 35 39  2  0
  7 40  1  0
 24 40  1  0
 18 41  1  0
 35 41  1  0
 27 42  1  0
 34 42  1  0
 29 43  1  0
 33 43  1  1
M  CHG  1  37  -1
M  END
> <Source_Id>
34647

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tetronasin sodium (USAN)"

> <Canonical_Smiles>
CO[C@H](C)[C@@H]1C[C@@H](C)[C@H](O1)[C@H](C)\C=C\[C@H]2CC[C@H](C)[C@H](O2)\C(=C\[C@@H]3CCC[C@H](C)[C@H]3[C@@H](C)C(=O)C4=C([O-])COC4=O)\CO

> <MMDid>
40143

> <Molecular_Formula>
C35H53O8

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
601.373496

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  2  0
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  8  1  0
  5  9  1  0
  3 11  1  0
  7 12  2  0
  7 13  1  0
 10 13  2  0
  2 14  1  0
  9 14  1  1
 10 14  1  0
  4 15  1  0
  8 16  1  1
 10 17  1  0
  6 18  1  0
  9 18  1  0
M  END
> <Source_Id>
34651

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tezacitabine (USAN)"

> <Canonical_Smiles>
OC[C@@H]1O[C@H](N2C=CC(=N)N=C2O)\C(=C\F)\[C@H]1O

> <MMDid>
40144

> <Molecular_Formula>
C10H12FN3O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.0811852

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
34655

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Theophylline sodium glycinate (USP)"

> <Canonical_Smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O.NCC(=O)[O-]

> <MMDid>
40145

> <Molecular_Formula>
C9H12N5O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
254.088381

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 S   0  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 14  1  0
 13 14  1  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 16 18  1  0
 13 19  1  0
 15 19  1  0
 16 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
34658

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiazinamium chloride (USAN)"

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccccc13)[N+](C)(C)C

> <MMDid>
40146

> <Molecular_Formula>
C18H23N2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
299.158743

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  5
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  8 11  2  0
  9 11  2  0
 12 13  1  0
M  CHG  2   7  -1  10  -1
M  RAD  1  12   1
M  END
> <Source_Id>
34659

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thimerfonate sodium (USAN)"

> <Canonical_Smiles>
C[CH].[O-]S(=O)(=O)c1ccc([S-])cc1

> <MMDid>
40147

> <Molecular_Formula>
C8H8O3S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
215.990389

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  5  6  2  0
  1  7  2  0
  2  7  1  0
  1  8  1  0
  3  8  1  0
  3  9  1  0
  5  9  1  0
  4 10  2  0
  5 10  1  0
  4 11  1  0
M  END
> <Source_Id>
34660

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thioguanine (USP)"

> <Canonical_Smiles>
SC1=NC(=N)Nc2[nH]cnc12

> <MMDid>
40148

> <Molecular_Formula>
C5H5N5S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
167.026566

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 17  2  0
 12 17  1  0
 13 18  2  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
34663

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiphenamil hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCSC(=O)C(c1ccccc1)c2ccccc2

> <MMDid>
40149

> <Molecular_Formula>
C20H25NOS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.165685

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
M  CHG  1  19  -1
M  END
> <Source_Id>
34664

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thiphencillin potassium (USAN)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])CSc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
40150

> <Molecular_Formula>
C16H17N2O4S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
365.062426

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  8  9  1  0
 10 14  2  0
 11 14  1  0
 12 14  1  0
  6 15  1  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 11 18  2  0
  7 19  1  0
 16 19  2  0
 12 20  1  0
 17 21  2  0
 18 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
  4 25  1  0
  5 25  1  0
  8 25  1  0
 20 26  2  0
  3 27  1  0
 19 27  1  0
  9 28  1  0
 20 28  1  0
 15 29  1  0
 21 29  1  0
M  END
> <Source_Id>
34667

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Thyromedan hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1

> <MMDid>
40151

> <Molecular_Formula>
C21H24I3NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
734.883938

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  2  0
  2  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  9 10  2  0
  4 11  1  0
  9 12  1  0
  7 13  2  0
 10 13  1  0
  5 14  1  0
  7 14  1  0
 12 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
  1 18  1  0
  8 18  1  0
M  CHG  1  16  -1
M  END
> <Source_Id>
34669

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiacrilast sodium (USAN)"

> <Canonical_Smiles>
CSc1ccc2N=CN(\C=C\C(=O)[O-])C(=O)c2c1

> <MMDid>
40152

> <Molecular_Formula>
C12H9N2O3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
261.03284

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  8  1  0
  5  9  2  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  8 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  9 16  1  0
  4 17  1  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
34677

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tibenelast sodium (USAN)"

> <Canonical_Smiles>
CCOc1cc2cc(sc2cc1OCC)C(=O)[O-]

> <MMDid>
40153

> <Molecular_Formula>
C13H13O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
265.052907

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 11  1  0
  4 11  2  0
  5 11  1  0
  8 12  1  0
 10 12  2  0
  6 13  2  0
  7 13  1  0
 14 12  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
 14 21  1  0
  2 22  1  0
  3 22  1  0
 16 22  1  0
 15 23  1  1
 17 23  2  0
 16 24  1  0
 18 24  1  0
 19 24  1  0
 17 25  1  0
 18 26  2  0
 20 27  2  0
 20 28  1  0
 21 29  2  0
 13 30  1  0
 21 30  1  0
  9 31  1  0
 10 31  1  0
 19 32  1  1
 22 32  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
34682

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ticarcillin cresyl sodium (USAN)"

> <Canonical_Smiles>
Cc1ccc(OC(=O)[C@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)[O-])c4ccsc4)cc1

> <MMDid>
40154

> <Molecular_Formula>
C22H21N2O6S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
473.083556

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  7  6  1  1
  7 10  1  0
  8 11  1  0
  8 12  1  0
  7 13  1  0
  9 14  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
  8 16  1  1
 10 16  2  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 12 25  1  1
 15 25  1  0
M  CHG  1  18  -1
M  END
> <Source_Id>
34683

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ticarcillin monosodium (USP)"

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C([O-])[C@@H](C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
40155

> <Molecular_Formula>
C15H15N2O6S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
383.036606

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8 11  2  0
  9 11  1  0
 10 11  1  0
  2 12  2  0
  3 12  1  0
  6 13  1  0
  8 13  1  0
  4 14  2  0
  5 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 15 17  1  0
 13 18  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
  7 22  1  0
 18 22  1  0
  1 23  1  0
 14 23  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
34687

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tifurac sodium (USAN)"

> <Canonical_Smiles>
CSc1ccc(cc1)C(=O)c2cc(CC(=O)[O-])cc3ccoc23

> <MMDid>
40156

> <Molecular_Formula>
C18H13O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
325.052907

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  3  6  1  0
  5  7  1  0
  7  9  1  0
  8 10  1  0
  1 12  1  0
  2 12  1  0
  8 12  1  0
 11 13  2  0
  5 14  1  0
 11 14  1  0
  8 15  1  1
  9 15  2  0
  7 16  2  0
 10 17  1  0
 12 17  1  0
  6 18  2  0
  6 19  1  0
  9 20  1  0
 10 21  2  0
  3 25  1  0
 16 25  1  0
 17 26  1  0
  4 27  1  0
 11 27  1  0
 22 28  1  0
 23 28  2  0
 24 28  2  0
 26 28  1  0
M  CHG  2  19  -1  20  -1
M  END
> <Source_Id>
34688

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tigemonam dicholine (USAN)"

> <Canonical_Smiles>
CC1(C)[C@@H](N=C([O-])\C(=N/OCC(=O)[O-])\C2=CSC(=N)N2)C(=O)N1OS(=O)(=O)O

> <MMDid>
40157

> <Molecular_Formula>
C12H13N5O9S2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
435.014374

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  6  1  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
 10 12  1  0
 11 12  1  0
  2 13  1  0
 12 13  1  0
 10 14  2  0
  9 15  1  0
 11 15  1  0
M  END
> <Source_Id>
34690

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiletamine hydrochloride (USP)"

> <Canonical_Smiles>
CCNC1(CCCCC1=O)c2cccs2

> <MMDid>
40158

> <Molecular_Formula>
C12H17NOS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.103085

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
 13 17  1  0
 17 14  1  1
 15 17  1  0
 16 17  1  0
  2 18  1  0
  3 18  1  0
 15 18  1  1
 16 19  2  0
  4 20  1  0
 16 20  1  0
M  END
> <Source_Id>
34691

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tilidine hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)[C@@]1(CCC=C[C@@H]1N(C)C)c2ccccc2

> <MMDid>
40159

> <Molecular_Formula>
C17H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.172879

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
 13 15  1  0
 14 16  1  0
  9 19  1  0
 17 19  2  0
 10 20  1  0
 18 20  2  0
 11 21  1  0
 12 22  1  0
 21 22  1  0
 17 23  1  0
 21 23  2  0
 18 24  1  0
 22 24  2  0
 23 25  1  0
 24 25  1  0
  5 26  1  0
  6 26  1  0
 13 26  1  0
  7 27  1  0
  8 27  1  0
 14 27  1  0
 25 28  2  0
 15 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  0
M  END
> <Source_Id>
34693

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tilorone hydrochloride (USAN)"

> <Canonical_Smiles>
CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23

> <MMDid>
40160

> <Molecular_Formula>
C25H34N2O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.256943

$$$$

  SciTegic01210911002D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  2  0
 12 30  1  0
 18 30  2  0
 19 30  1  0
 13 31  1  0
 20 31  2  0
 21 31  1  0
 10 32  2  0
 11 32  1  0
 26 32  1  0
  8 33  2  0
  9 33  1  0
 29 33  1  0
 27 34  2  0
 28 34  1  0
 14 35  2  0
 15 35  1  0
 16 36  1  0
 17 36  1  0
 37 26  1  1
 27 38  1  0
 28 39  2  0
 34 40  1  0
 38 41  2  0
 39 41  1  0
 37 42  1  0
 40 43  1  0
 35 44  1  0
 22 45  2  0
 23 45  1  0
 24 46  2  0
 25 46  1  0
  1 47  1  0
 37 47  1  0
 43 47  1  0
 29 48  1  0
 36 48  1  0
 42 48  1  0
 40 49  2  0
 42 50  2  0
 43 51  2  0
  2 52  1  0
 38 52  1  0
  3 53  1  0
 39 53  1  0
  4 54  1  0
 41 54  1  0
M  END
> <Source_Id>
34694

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Timcodar dimesylate (USAN)"

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(Cc3ccccc3)C(CCc4ccncc4)CCc5ccncc5

> <MMDid>
40161

> <Molecular_Formula>
C43H45ClN4O6

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.30276371

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  3
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  7  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  2 10  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  7 13  1  0
 10 13  1  0
M  CHG  1  12   1
M  END
> <Source_Id>
34699

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiodonium chloride (USAN/INN)"

> <Canonical_Smiles>
Clc1ccc([I+]c2cccs2)cc1

> <MMDid>
40162

> <Molecular_Formula>
C10H7ClIS

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
320.90071571

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  8  9  1  0
  7 10  1  0
  1 13  1  0
 11 13  2  0
  7 14  1  0
 12 14  1  0
  5 15  2  0
  6 15  1  0
 11 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 16 19  2  0
 14 20  1  0
 16 20  1  0
 17 21  1  0
 18 21  1  0
 12 22  1  0
 17 22  1  1
 20 23  2  0
 21 24  1  1
 15 25  1  0
 18 25  1  1
 13 26  1  0
 19 26  1  0
M  END
> <Source_Id>
34703

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tipentosin hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1cc2C(=O)C(CN[C@H]3CC[C@H](Oc4ccccc4)[C@H]3O)CCc2s1

> <MMDid>
40163

> <Molecular_Formula>
C21H25NO3S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
371.155515

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1 10  1  0
  2 10  1  0
  8 11  1  0
  9 11  1  0
  6 12  2  0
  7 13  2  0
 12 13  1  0
  8 14  1  0
 10 14  1  0
 11 15  1  0
  9 16  1  0
 12 16  1  0
  3 17  1  0
 13 17  1  0
M  END
> <Source_Id>
34706

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiprenolol hydrochloride (USAN)"

> <Canonical_Smiles>
CSc1ccccc1OCC(O)CNC(C)C

> <MMDid>
40164

> <Molecular_Formula>
C13H21NO2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.1293

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  0
 11 13  2  0
  9 14  1  0
  2 17  1  0
  3 17  1  0
 15 18  1  0
 16 18  1  0
 10 19  2  0
 11 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  1  0
 15 21  1  0
 18 22  1  0
 16 23  1  0
 19 23  1  0
 17 24  1  0
 20 24  1  0
M  END
> <Source_Id>
34708

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tipropidil hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCCCCCNCC(O)COc1ccc(SC(C)C)cc1

> <MMDid>
40165

> <Molecular_Formula>
C20H35NO2S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.23885

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  1  7  1  0
  5  7  2  0
  6  7  1  0
  3  8  1  0
  5  8  1  0
  4  9  1  0
  8 10  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 13  2  0
 10 13  1  0
 11 14  1  0
M  END
> <Source_Id>
34710

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiquinamide hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1cnc2C(CCCc2c1)C(=N)S

> <MMDid>
40166

> <Molecular_Formula>
C11H14N2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
206.087769

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  5 10  2  0
  7 11  1  0
 12 13  1  0
  1 14  1  0
  8 14  2  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
  2 18  1  0
 12 18  1  0
 13 19  1  0
 17 19  1  0
M  END
> <Source_Id>
34718

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tofenacin hydrochloride (USAN)"

> <Canonical_Smiles>
CNCCOC(c1ccccc1)c2ccccc2C

> <MMDid>
40167

> <Molecular_Formula>
C17H21NO

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.162314

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  3
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 11  1  0
  3 11  2  0
  4 11  1  0
  2 12  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 13 15  1  0
 14 15  1  0
M  CHG  1  15   1
M  END
> <Source_Id>
34725

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Toliodium chloride (USAN/INN)"

> <Canonical_Smiles>
Cc1ccc([I+]c2ccc(C)cc2)cc1

> <MMDid>
40168

> <Molecular_Formula>
C14H14I

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
309.014567

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 11 12  1  0
 13 14  1  0
  9 17  1  0
 15 17  1  0
  8 18  1  0
 11 18  1  0
 10 19  1  0
 16 19  2  0
 16 20  1  0
 17 20  2  0
 21 15  1  1
 22  2  1  1
 13 22  1  0
 20 22  1  0
 23  3  1  1
 12 23  1  0
 21 23  1  0
 22 23  1  0
  4 24  1  0
 14 24  1  0
 21 24  1  0
 18 25  2  0
 19 26  1  0
M  END
> <Source_Id>
34728

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tonazocine mesylate (USAN)"

> <Canonical_Smiles>
CCCCCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C

> <MMDid>
40169

> <Molecular_Formula>
C23H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.266779

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 13  1  0
 12 14  1  0
 15  1  1  1
  7 16  2  0
  8 16  1  0
  5 17  2  0
  6 17  1  0
  9 18  2  0
 10 18  1  0
 15 19  1  0
 16 19  1  0
 11 20  1  0
 12 20  1  0
 17 20  1  0
 13 21  1  0
 14 21  1  0
 15 21  1  0
 18 22  1  0
 19 23  1  1
 20 24  1  0
M  END
> <Source_Id>
34740

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Traxoprodil mesylate (USAN)"

> <Canonical_Smiles>
C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3

> <MMDid>
40170

> <Molecular_Formula>
C20H25NO3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.183444

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  6 10  2  0
  8 10  1  0
  8 11  1  0
  9 11  1  0
  7 12  2  0
 10 12  1  0
  2 13  1  0
  3 13  1  0
 11 13  1  0
  9 14  1  0
 12 14  1  0
M  END
> <Source_Id>
34741

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trebenzomine hydrochloride (USAN)"

> <Canonical_Smiles>
CC1Oc2ccccc2CC1N(C)C

> <MMDid>
40171

> <Molecular_Formula>
C12H17NO

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.131014

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  8  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 14 16  1  0
 15 17  1  0
 18 19  1  0
 10 20  2  0
 11 20  1  0
 12 21  2  0
 13 22  2  0
 21 22  1  0
  3 23  1  0
 14 25  1  0
 15 25  1  0
 20 25  1  0
 21 26  1  0
 27 28  2  0
 16 29  1  0
 17 29  1  0
 18 29  1  0
  4 30  1  0
 24 30  1  0
 27 30  1  0
 19 31  1  0
 24 31  1  0
 28 31  1  0
 22 32  1  0
 23 32  1  0
 25 32  1  0
 23 33  2  0
 24 34  2  0
M  END
> <Source_Id>
34743

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trefentanil hydrochloride (USAN)"

> <Canonical_Smiles>
CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)c3ccccc3F)c4ccccc4)C1=O

> <MMDid>
40172

> <Molecular_Formula>
C25H31FN6O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.2492522

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  6  1  0
  7  8  2  0
  5 13  1  0
  9 13  2  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  8 21  1  0
 13 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 17 27  1  1
 18 28  2  0
 12 32  1  0
 19 33  1  0
 20 33  1  0
 20 34  1  0
 24 34  1  0
 29 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  1  0
M  CHG  2  29  -1  30  -1
M  END
> <Source_Id>
34750

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Triamcinolone acetonide sodium phosphate (USAN)"

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COP(=O)([O-])[O-]

> <MMDid>
40173

> <Molecular_Formula>
C24H30FO9P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
512.1600522

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  3  9  1  0
  4  9  1  0
  7  9  1  1
  5 10  1  1
  6 11  1  1
  8 12  1  1
M  END
> <Source_Id>
34758

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tridolgosir hydrochloride (USAN)"

> <Canonical_Smiles>
O[C@H]1CCCN2C[C@H](O)[C@H](O)[C@H]12

> <MMDid>
40174

> <Molecular_Formula>
C8H15NO3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.105194

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 12 17  1  0
  1 20  1  0
  2 20  1  0
 11 20  1  0
 17 21  2  0
 14 22  1  0
 18 22  2  0
 17 23  1  0
 18 23  1  0
  6 24  1  0
  7 24  1  0
 18 24  1  0
  8 25  1  0
  9 25  1  0
 19 25  1  0
 19 26  2  0
 20 27  1  0
  3 28  1  0
 13 28  1  0
  4 29  1  0
 15 29  1  0
  5 30  1  0
 16 30  1  0
 11 31  1  0
 19 31  1  0
M  END
> <Source_Id>
34764

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trimazosin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2C(=N)NC(=Nc2c(OC)c1OC)N3CCN(CC3)C(=O)OCC(C)(C)O

> <MMDid>
40175

> <Molecular_Formula>
C20H29N5O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.211785

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  6  7  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 13 15  2  0
 14 15  1  0
  2 16  1  0
 12 16  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
 14 18  1  0
  5 19  1  0
 15 19  1  0
M  END
> <Source_Id>
34771

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trimoxamine hydrochloride (USAN)"

> <Canonical_Smiles>
CNC(CC=C)Cc1cc(OC)c(OC)c(OC)c1

> <MMDid>
40176

> <Molecular_Formula>
C15H23NO3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.167794

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  2  6  1  0
  3  7  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
  4 18  1  0
  5 19  1  0
 20 21  1  0
  6 22  2  0
 12 22  1  0
  8 23  2  0
  9 23  1  0
 10 24  2  0
 11 24  1  0
 13 25  2  0
 14 25  1  0
 15 26  2  0
 16 26  1  0
  7 27  2  0
 22 27  1  0
 17 28  1  0
 23 28  1  0
 27 29  1  0
 28 29  2  0
 24 30  1  0
 29 30  1  0
 18 31  1  0
 19 31  1  0
 20 31  1  0
 30 32  2  0
  1 33  1  0
 25 33  1  0
 21 34  1  0
 26 34  1  0
M  END
> <Source_Id>
34772

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trioxifene mesylate (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2

> <MMDid>
40177

> <Molecular_Formula>
C30H31NO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.230394

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  1  7  1  0
  3  7  1  0
  4  7  1  0
  2  8  1  0
  3  8  1  0
  5  8  1  0
  1  9  1  0
  2 10  2  0
  3 11  2  0
M  CHG  1   9  -1
M  END
> <Source_Id>
34776

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Troclosene potassium (USAN)"

> <Canonical_Smiles>
[O-]C1=NC(=O)N(Cl)C(=O)N1Cl

> <MMDid>
40178

> <Molecular_Formula>
C3Cl2N3O3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
195.93112342

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1 11  1  0
  6 11  2  0
  7 11  1  0
  2 12  1  0
  6 12  1  0
  8 12  2  0
  7 13  2  0
  8 13  1  0
 14  4  1  1
  9 14  1  0
 15  5  1  1
 10 15  1  0
  9 16  1  0
 10 16  1  0
 13 17  1  0
  3 18  1  0
 14 18  1  0
 15 18  1  0
 17 19  2  0
 16 20  1  0
 17 20  1  0
M  END
> <Source_Id>
34778

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tropanserin hydrochloride (USAN)"

> <Canonical_Smiles>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(C)cc(C)c3

> <MMDid>
40179

> <Molecular_Formula>
C17H23NO2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
273.172879

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  8  6  1  1
  7  8  1  0
  7  9  1  0
 10 12  1  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 15  1  0
  9 17  1  0
 16 17  1  0
  2 18  1  0
 10 18  1  1
  3 19  1  0
 11 19  1  1
  9 20  2  0
 12 21  1  1
 13 22  1  1
 17 23  1  1
  8 24  1  0
 16 24  1  1
 15 25  1  1
 16 25  1  0
 14 26  1  1
 17 26  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  2  0
M  END
> <Source_Id>
34779

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Trospectomycin sulfate (USAN)"

> <Canonical_Smiles>
CCCC[C@H]1CC(=O)[C@]2(O)O[C@H]3[C@H](NC)[C@H](O)[C@H](NC)[C@@H](O)[C@@H]3O[C@H]2O1.OS(=O)(=O)O

> <MMDid>
40180

> <Molecular_Formula>
C17H32N2O11S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.172684

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  9 10  2  0
  3 16  1  0
 11 16  2  0
  4 17  2  0
  5 17  1  0
 12 18  1  0
 18 13  1  1
  6 19  2  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 20 21  2  0
 23 14  1  1
 20 23  1  0
 16 24  1  0
 21 25  1  0
  9 26  1  0
 15 26  2  0
 17 27  1  0
 22 27  1  0
 10 28  1  0
 14 28  1  0
 15 28  1  0
 22 29  2  0
  2 30  1  0
 22 30  1  0
 12 31  1  0
 23 31  1  0
 18 32  1  0
 23 32  1  0
 13 33  1  0
 19 33  1  0
M  END
> <Source_Id>
34781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tubulozole hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)Nc1ccc(SC[C@H]2CO[C@](Cn3ccnc3)(O2)c4ccc(Cl)cc4Cl)cc1

> <MMDid>
40181

> <Molecular_Formula>
C23H23Cl2N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.07863342

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  8  9  2  0
  2 12  2  0
  3 12  1  0
  4 13  1  0
 10 13  2  0
  5 14  2  0
  6 14  1  0
  8 15  1  0
 11 15  2  0
 10 16  1  0
  7 17  1  0
 16 17  2  0
 11 18  1  0
 18 19  1  0
 16 21  1  0
 17 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
  1 26  1  0
 19 26  1  0
  9 27  1  0
 18 27  2  0
 12 28  1  0
 20 28  1  0
 13 29  1  0
 20 29  2  0
 19 30  2  0
 20 31  1  0
 14 32  1  0
 15 32  1  0
M  END
> <Source_Id>
34788

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sorafenib tosilate (JAN)"

> <Canonical_Smiles>
CNC(=O)c1cc(Oc2ccc(NC(=Nc3ccc(Cl)c(c3)C(F)(F)F)O)cc2)ccn1

> <MMDid>
40182

> <Molecular_Formula>
C21H16ClF3N4O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
4

> <O_Count>
3

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.08630331

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  7  1  0
  2  7  1  0
  5  8  1  0
  9  6  1  1
  8  9  1  0
  3 10  1  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 10 15  2  0
 12 16  1  1
 10 17  1  0
 14 17  2  0
  4 18  1  0
 11 18  1  1
 14 18  1  0
  6 19  1  0
 13 20  2  0
 14 21  1  0
  9 22  1  0
 11 22  1  0
  8 23  1  1
 13 23  1  0
M  END
> <Source_Id>
34793

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Valtorcitabine dihydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)[C@@H](N)C(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=CC(=N)N=C2O

> <MMDid>
40183

> <Molecular_Formula>
C14H22N4O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.159021

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
 15 17  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
 15 23  2  0
 16 23  1  0
 22 23  1  0
 11 24  2  0
 12 24  1  0
 17 25  2  0
 18 25  1  0
 24 25  1  0
 26 13  1  1
 21 27  1  0
 21 28  1  0
 26 28  1  0
 14 29  1  0
 26 30  1  0
 27 30  1  0
 19 31  1  0
 20 31  1  0
 30 31  1  1
 27 32  1  1
 29 33  2  0
 29 34  1  0
 22 35  1  0
 28 35  1  1
M  END
> <Source_Id>
34794

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vapiprost hydrochloride (JAN/USAN)"

> <Canonical_Smiles>
O[C@@H]1C[C@@H](OCc2ccc(cc2)c3ccccc3)[C@@H](CC\C=C/CCC(=O)O)[C@@H]1N4CCCCC4

> <MMDid>
40184

> <Molecular_Formula>
C30H39NO4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
477.287909

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
  2 14  1  0
  9 15  1  0
 10 16  2  0
 12 17  1  0
 15 18  2  0
 16 18  1  0
 14 19  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  1  0
 14 23  1  0
 15 23  1  0
 17 24  2  0
 17 25  1  0
 20 26  2  0
 21 27  2  0
 12 28  1  0
 16 28  1  0
M  CHG  1  25  -1
M  END
> <Source_Id>
34797

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Varespladib sodium (USAN)"

> <Canonical_Smiles>
CCc1c(C(=O)C(=O)N)c2c(OCC(=O)[O-])cccc2n1Cc3ccccc3

> <MMDid>
40185

> <Molecular_Formula>
C21H19N2O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
379.128849

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  1  0
  1 14  1  0
  4 15  2  0
  5 15  1  0
  8 15  1  0
  9 16  1  0
 12 16  2  0
  6 17  2  0
  7 17  1  0
 13 18  2  0
 14 18  1  0
 16 18  1  0
 12 19  1  0
 13 20  1  0
 19 20  2  0
 17 21  1  0
 10 22  1  0
 11 22  1  0
 14 22  1  0
  2 23  1  0
 19 23  1  0
  3 24  1  0
 20 24  1  0
M  END
> <Source_Id>
34800

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Veradoline hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2CCN(CCc3ccc(N)cc3)C(C)c2cc1OC

> <MMDid>
40186

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  3 15  2  0
  4 15  1  0
  7 15  1  0
  8 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  2  0
 16 17  1  0
  5 18  2  0
  6 18  1  0
 13 19  1  0
 14 20  1  0
 19 20  2  0
 18 21  1  0
 10 22  1  0
 11 22  1  0
 12 22  1  0
  1 23  1  0
 19 23  1  0
  2 24  1  0
 20 24  1  0
M  END
> <Source_Id>
34801

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Verilopam hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc2CCN(CCc3ccc(N)cc3)CCc2cc1OC

> <MMDid>
40187

> <Molecular_Formula>
C20H26N2O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.199428

$$$$

  SciTegic01210911002D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 38  1  0
 37 39  1  1
 38 40  1  1
M  CHG  2  16  -1  32  -1
M  END
> <Source_Id>
34804

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Miriplatin hydrate (JAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].N[C@H]1CCCC[C@@H]1N

> <MMDid>
40188

> <Molecular_Formula>
C34H68N2O4

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
568.51681

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  2  0
  8 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  5 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  7 17  1  1
  1 21  1  0
  4 22  1  0
 10 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  CHG  2  18  -1  19  -1
M  END
> <Source_Id>
34810

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vidarabine sodium phosphate (USAN)"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]3O

> <MMDid>
40189

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
345.046339

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
  5 11  1  0
  6 14  2  0
  7 14  1  0
 12 15  2  0
 13 15  1  0
  9 16  2  0
 12 16  1  0
  8 17  1  0
 10 18  2  0
 15 18  1  0
 19 14  1  1
 17 19  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  1  0
 19 25  1  0
 13 26  1  0
 17 26  1  1
 20 27  2  0
 27 28  1  0
 28 29  2  0
 16 30  1  0
 20 30  1  0
 29 30  1  0
  1 31  1  0
 18 31  1  0
M  END
> <Source_Id>
34821

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vofopitant dihydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(cc1CN[C@@H]2CCCN[C@@H]2c3ccccc3)n4nnnc4C(F)(F)F

> <MMDid>
40190

> <Molecular_Formula>
C21H23F3N6O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.1885436

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  7 10  2  0
  4 11  1  0
  8 11  2  0
  7 12  1  0
  8 13  1  0
  5 14  1  0
 12 14  2  0
  6 15  1  0
 13 15  2  0
 12 16  1  0
 13 16  1  0
 10 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
  9 21  1  0
 11 21  1  0
 14 22  1  0
 15 22  1  0
M  CHG  1  20  -1
M  END
> <Source_Id>
34828

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Xanoxate sodium (USAN)"

> <Canonical_Smiles>
CC(C)Oc1ccc2Oc3ccc(cc3C(=O)c2c1)C(=O)[O-]

> <MMDid>
40191

> <Molecular_Formula>
C17H13O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
297.075751

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  3  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  5 12  2  0
  6 12  1  0
 13  3  1  1
 11 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 15 21  2  0
 14 22  1  0
 16 22  1  0
 15 23  1  0
 16 24  2  0
 17 25  2  0
  4 26  1  0
 17 26  1  0
M  END
> <Source_Id>
34830

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Xemilofiban hydrochloride (USAN)"

> <Canonical_Smiles>
CCOC(=O)C[C@@H](N=C(O)CCC(=O)Nc1ccc(cc1)C(=N)N)C#C

> <MMDid>
40192

> <Molecular_Formula>
C18H22N4O4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.164106

$$$$

  SciTegic01210911002D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  7  2  0
  8  9  1  0
  1 15  2  0
 10 15  1  0
 13 15  1  0
 16  2  1  1
 10 16  1  0
  4 17  1  0
  5 17  1  0
 14 17  1  0
  6 18  1  0
 11 18  1  0
  7 19  1  0
 12 19  2  0
 12 20  1  0
 18 20  2  0
 21 11  1  1
 22 16  1  1
 21 22  1  0
 23  8  1  1
 13 23  1  0
 20 23  1  0
 22 23  1  0
  9 24  1  0
 14 24  1  0
 21 24  1  0
 19 25  1  0
M  END
> <Source_Id>
34835

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Xorphanol mesylate (USAN)"

> <Canonical_Smiles>
C[C@@H]1CC(=C)C[C@]23CCN(CC4CCC4)[C@@H](Cc5ccc(O)cc25)[C@@H]13

> <MMDid>
40193

> <Molecular_Formula>
C23H31NO

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.240564

$$$$

  SciTegic01210911002D

 46 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  1 14  1  0
  6 14  1  0
 10 14  2  0
  2 15  1  0
 13 15  1  0
  7 16  2  0
 10 16  1  0
 11 16  1  0
  8 17  1  0
 12 17  2  0
  9 18  2  0
 12 18  1  0
 11 19  1  0
 19 20  2  0
 13 21  1  0
 19 21  1  0
  3 22  1  0
 17 22  1  0
 15 23  1  0
 18 23  1  0
 27 29  2  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 24 37  1  0
 29 37  1  0
 33 37  2  0
 25 38  1  0
 36 38  1  0
 30 39  2  0
 33 39  1  0
 34 39  1  0
 31 40  1  0
 35 40  2  0
 32 41  2  0
 35 41  1  0
 34 42  1  0
 42 43  2  0
 36 44  1  0
 42 44  1  0
 26 45  1  0
 40 45  1  0
 38 46  1  0
 41 46  1  0
M  END
> <Source_Id>
34836

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Xylamidine tosylate (USAN)"

> <Canonical_Smiles>
COc1cccc(OC(C)CNC(=N)Cc2cccc(C)c2)c1.COc3cccc(OC(C)CNC(=N)Cc4cccc(C)c4)c3

> <MMDid>
40194

> <Molecular_Formula>
C38H48N4O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.367556

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  1  9  1  0
  5  9  1  0
  2 10  1  0
  6 10  2  0
  9 11  2  0
 10 11  1  0
  7 13  1  0
 12 13  2  0
 11 14  1  0
 12 14  1  0
  8 15  1  0
 12 15  1  0
M  END
> <Source_Id>
34837

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Xylazine hydrochloride (USP)"

> <Canonical_Smiles>
Cc1cccc(C)c1NC2=NCCCS2

> <MMDid>
40195

> <Molecular_Formula>
C12H16N2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.103419

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  2  9  1  0
  3  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
  8 13  1  0
  9 13  1  0
  7 14  1  0
 10 14  2  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 15 18  2  0
  4 19  1  0
  5 19  1  0
  8 19  1  0
 15 20  1  0
  1 21  1  0
 14 21  1  0
M  END
> <Source_Id>
34838

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zacopride hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cc(N)c(Cl)cc1C(=NC2CN3CCC2CC3)O

> <MMDid>
40196

> <Molecular_Formula>
C15H20ClN3O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.12440471

$$$$

  SciTegic01210911002D

 31 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  5  2  0
  6  7  2  0
  3  8  2  0
  3  9  1  0
  1 10  1  0
  2 11  1  0
 12 14  1  0
 13 15  1  0
 16  4  1  1
 17  5  1  1
 16 17  1  0
 18  6  1  1
 16 18  1  0
 19  7  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 20 22  1  1
 21 23  1  1
  8 25  1  0
 24 25  2  0
  9 26  2  0
 24 26  1  0
 10 27  1  0
 12 27  1  0
 13 27  1  0
 14 28  1  0
 15 28  1  0
 24 28  1  0
 11 29  1  0
 22 29  1  0
 23 29  1  0
 22 30  2  0
 23 31  2  0
M  END
> <Source_Id>
34839

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zalospirone hydrochloride (USAN)"

> <Canonical_Smiles>
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@@H]34)[C@@H]2C(=O)N1CCCCN5CCN(CC5)c6ncccn6

> <MMDid>
40197

> <Molecular_Formula>
C24H29N5O2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.232125

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  5  6  1  0
  7  9  2  0
  7 10  1  0
  2 11  1  0
  4 11  2  0
  4 12  1  0
  5 12  1  0
  6 13  1  0
  8 13  2  0
  7 14  1  0
  8 14  1  0
  3 15  1  0
  8 15  1  0
M  END
> <Source_Id>
34840

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zaltidine hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1ncc([nH]1)c2csc(NC(=N)N)n2

> <MMDid>
40198

> <Molecular_Formula>
C8H10N6S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
222.068765

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
  1 16  1  0
  2 16  1  0
  6 16  1  0
  7 17  1  0
 14 17  1  0
  8 18  1  0
 10 18  1  0
  9 19  1  0
 15 19  2  0
 15 20  1  0
 17 20  2  0
 21 14  1  1
 22  3  1  1
 12 22  1  0
 20 22  1  0
 23  4  1  1
 11 23  1  0
 21 23  1  0
 22 23  1  0
  5 24  1  0
 13 24  1  0
 21 24  1  0
 18 25  2  0
 19 26  1  0
M  END
> <Source_Id>
34843

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zenazocine mesylate (USAN)"

> <Canonical_Smiles>
CC(C)CCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C

> <MMDid>
40199

> <Molecular_Formula>
C23H35NO2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.266779

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
M  CHG  2   8  -1  10  -1
M  END
> <Source_Id>
34844

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zeniplatin (USAN/INN)"

> <Canonical_Smiles>
NCC(CN)(CO)CO.[O-]C(=O)C1(CCC1)C(=O)[O-]

> <MMDid>
40200

> <Molecular_Formula>
C11H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
276.13104

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  4  2  0
  5  7  1  0
  6  8  2  0
  3 10  1  0
  9 11  1  0
  5 13  2  0
  6 13  1  0
  4 14  1  0
 12 14  2  0
  7 15  2  0
  8 15  1  0
  9 16  2  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
 10 18  2  0
 12 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
M  END
> <Source_Id>
34849

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zimeldine hydrochloride (USAN)"

> <Canonical_Smiles>
CN(C)C\C=C(\c1ccc(Br)cc1)/c2cccnc2

> <MMDid>
40201

> <Molecular_Formula>
C16H17BrN2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.0575106

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  6  7  2  0
  2 10  1  0
  3 11  2  0
  8 12  1  0
  4 13  2  0
 12 13  1  0
  5 14  2  0
 10 15  2  0
 11 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
  6 19  1  0
  9 19  2  0
 12 20  2  0
 15 21  1  0
 20 21  1  0
  7 22  1  0
  8 22  1  0
  9 22  1  0
 13 23  1  0
 14 23  1  0
M  END
> <Source_Id>
34853

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zinoconazole hydrochloride (USAN)"

> <Canonical_Smiles>
Clc1ccc(s1)\C(=N/Nc2c(Cl)cccc2Cl)\Cn3ccnc3

> <MMDid>
40202

> <Molecular_Formula>
C15H11Cl3N4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.97700013

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  7 14  2  0
  8 14  1  0
 12 14  1  0
  9 15  1  0
 11 15  2  0
 11 16  1  0
 10 17  1  0
 16 17  2  0
 13 18  1  0
 15 18  1  0
  1 19  1  0
  2 19  1  0
 12 19  1  0
 13 20  1  0
 19 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  3 26  1  0
 21 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
34854

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zinterol hydrochloride (USAN)"

> <Canonical_Smiles>
CC(C)(Cc1ccccc1)NCC(O)c2ccc(O)c(NS(=O)(=O)C)c2

> <MMDid>
40203

> <Molecular_Formula>
C19H26N2O4S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.161329

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  9 10  1  0
  8 11  2  0
  4 13  2  0
  5 13  1  0
 12 13  1  0
  6 14  2  0
  7 14  1  0
  8 16  1  0
 15 16  2  0
  1 17  1  0
  2 17  1  0
  9 17  1  0
 10 18  1  0
 12 18  1  0
 15 18  1  0
  3 19  1  0
 14 19  1  0
 11 20  1  0
 15 20  1  0
M  END
> <Source_Id>
34856

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zolamine hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(CN(CCN(C)C)c2nccs2)cc1

> <MMDid>
40204

> <Molecular_Formula>
C15H21N3OS

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.140533

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  6 10  2  0
  7 11  2  0
 10 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
  8 17  1  0
 14 17  2  0
  9 18  2  0
  2 19  1  0
 12 19  1  0
 15 19  1  0
  3 20  1  0
 15 20  1  0
 18 20  1  0
 12 21  2  0
M  END
> <Source_Id>
34857

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zolazepam hydrochloride (USP)"

> <Canonical_Smiles>
CN1C(=O)CN=C(c2ccccc2F)c3c(C)nn(C)c13

> <MMDid>
40205

> <Molecular_Formula>
C15H15FN4O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
1

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.1229892

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  5 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  CHG  2   9  -1  10  -1
M  END
> <Source_Id>
34858

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zoledronate disodium (USAN)"

> <Canonical_Smiles>
OC(Cn1ccnc1)(P(=O)(O)O)P(=O)([O-])[O-]

> <MMDid>
40206

> <Molecular_Formula>
C5H8N2O7P2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
269.979579

$$$$

  SciTegic01210911002D

 80 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  5 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 17 18  2  0
 19 21  1  0
 17 22  1  0
 20 22  2  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 21 31  1  0
 25 31  1  0
 26 31  1  0
 27 31  2  0
 21 32  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 33 34  2  0
 35 37  1  0
 33 38  1  0
 36 38  2  0
 34 39  1  0
 35 39  1  0
 36 39  1  0
 37 40  1  0
 37 47  1  0
 41 47  1  0
 42 47  1  0
 43 47  2  0
 37 48  1  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 49 50  2  0
 51 53  1  0
 49 54  1  0
 52 54  2  0
 50 55  1  0
 51 55  1  0
 52 55  1  0
 53 56  1  0
 53 63  1  0
 57 63  1  0
 58 63  1  0
 59 63  2  0
 53 64  1  0
 60 64  1  0
 61 64  1  0
 62 64  2  0
 65 66  2  0
 67 69  1  0
 65 70  1  0
 68 70  2  0
 66 71  1  0
 67 71  1  0
 68 71  1  0
 69 72  1  0
 69 79  1  0
 73 79  1  0
 74 79  1  0
 75 79  2  0
 69 80  1  0
 76 80  1  0
 77 80  1  0
 78 80  2  0
M  CHG  8   9  -1  10  -1  12  -1  13  -1  25  -1  26  -1  28  -1  29  -1
M  CHG  7  41  -1  42  -1  44  -1  45  -1  57  -1  58  -1  60  -1
M  END
> <Source_Id>
34859

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zoledronate trisodium (USAN)"

> <Canonical_Smiles>
OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O.OC(Cn2ccnc2)(P(=O)(O)[O-])P(=O)([O-])[O-].OC(Cn3ccnc3)(P(=O)([O-])[O-])P(=O)([O-])[O-].OC(Cn4ccnc4)(P(=O)([O-])[O-])P(=O)([O-])[O-].OC(Cn5ccnc5)(P(=O)([O-])[O-])P(=O)(
[O-])[O-]

> <MMDid>
40207

> <Molecular_Formula>
C25H35N10O35P10

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
10

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
10

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-15

> <accurate_mass>
1344.856025

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  4 12  2  0
  5 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 17  1  0
  7 18  1  0
  8 18  1  0
  9 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
M  END
> <Source_Id>
34860

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zolertine hydrochloride (USAN)"

> <Canonical_Smiles>
C(Cc1nn[nH]n1)N2CCN(CC2)c3ccccc3

> <MMDid>
40208

> <Molecular_Formula>
C13H18N6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.159294

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  1  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  6 11  1  0
  7 12  2  0
  8 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 14 15  1  0
 11 16  1  0
  2 17  1  0
 12 17  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  2  0
M  CHG  1  19  -1
M  END
> <Source_Id>
34861

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zomepirac sodium (USAN)"

> <Canonical_Smiles>
Cc1cc(CC(=O)[O-])n(C)c1C(=O)c2ccc(Cl)cc2

> <MMDid>
40209

> <Molecular_Formula>
C15H13ClNO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
290.05784771

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  1  8  1  0
  2  9  1  0
  6  9  2  0
  6 10  1  0
  3 11  1  0
 10 11  2  0
  8 12  1  0
 10 12  1  0
  9 13  1  0
  4 14  1  0
  7 14  2  0
 12 15  2  0
  5 16  1  0
  7 16  1  0
  8 16  1  0
 11 17  1  0
 15 17  1  0
M  END
> <Source_Id>
34863

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zoniclezole hydrochloride (USAN)"

> <Canonical_Smiles>
CC(c1noc2ccc(Cl)cc12)n3ccnc3

> <MMDid>
40210

> <Molecular_Formula>
C12H10ClN3O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.05123971

$$$$

  SciTegic01210911002D

 47 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  7 11  1  0
 15  1  1  1
  2 16  1  0
  8 17  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 12 20  1  0
 11 21  2  0
 14 22  1  0
 12 23  1  0
 18 24  2  0
 21 24  1  0
 19 25  1  0
 22 25  1  0
 26 27  2  0
 15 28  1  0
 20 28  1  0
 18 29  1  0
 26 29  1  0
 19 30  2  0
 26 30  1  0
 24 31  1  0
 27 31  1  0
 25 32  2  0
 27 32  1  0
 17 33  1  0
 13 34  1  0
 14 34  1  0
 16 34  1  0
 20 35  1  1
 16 36  2  0
 33 37  2  0
 36 37  1  0
 28 38  1  1
 29 39  2  0
 30 40  1  0
 31 41  2  0
 32 42  1  0
 33 43  1  0
 34 44  1  1
  3 45  1  0
 21 45  1  0
 15 46  1  0
 23 46  1  0
 22 47  1  1
 23 47  1  1
M  END
> <Source_Id>
34864

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zorubicin hydrochloride (USAN)"

> <Canonical_Smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@@H](O[C@@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\N=C(O)c6ccccc6)\C

> <MMDid>
40211

> <Molecular_Formula>
C34H35N3O10

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.232247

$$$$

  SciTegic01210911002D

 39 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  2  0
  5 13  1  0
  6 14  1  0
 15 17  1  0
 16 18  1  0
 19 21  1  0
 20 21  1  0
  7 22  2  0
  8 23  2  0
  9 24  2  0
 22 24  1  0
 10 25  2  0
 23 25  1  0
 11 26  1  0
 12 27  1  0
 26 27  2  0
 13 28  2  0
 26 28  1  0
 29 22  1  1
 30 23  1  1
 29 30  1  0
 24 31  1  0
 25 31  1  0
 29 32  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 14 35  2  0
 27 35  1  0
 15 36  1  0
 16 36  1  0
 19 36  1  0
 17 37  1  0
 18 37  1  0
 31 37  1  1
 21 38  1  1
 20 39  1  0
 28 39  1  0
M  END
> <Source_Id>
34865

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zosuquidar trihydrochloride (USAN)"

> <Canonical_Smiles>
O[C@H](COc1cccc2ncccc12)CN3CCN(CC3)[C@H]4c5ccccc5[C@H]6[C@@H](c7ccccc47)C6(F)F

> <MMDid>
40212

> <Molecular_Formula>
C32H31F2N3O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.2384334

$$$$

  SciTegic01210911002D

 10  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  5  2  0
  6 10  1  0
  7 10  1  0
  8 10  1  0
  9 10  2  0
M  CHG  2   1  -1   2  -1
M  END
> <Source_Id>
34869

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Monobasic calcium phosphate monohydrate (JP15)"

> <Canonical_Smiles>
OP(=O)(O)O.OP(=O)([O-])[O-]

> <MMDid>
40213

> <Molecular_Formula>
H4O8P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
193.937046

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
  5 14  1  0
 11 14  2  0
  6 15  1  0
 11 15  1  0
 12 16  1  0
  7 19  1  0
 10 19  1  0
  2 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
M  END
> <Source_Id>
34871

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dabuzalgron hydrochloride (USAN)"

> <Canonical_Smiles>
Cc1c(NS(=O)(=O)C)c(Cl)ccc1OCC2=NCCN2

> <MMDid>
40214

> <Molecular_Formula>
C12H16ClN3O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.06009071

$$$$

  SciTegic01210911002D

 29 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5 10  1  0
  8 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  9 15  2  0
  6 18  1  0
 16 18  1  0
  9 19  1  0
 18 19  2  0
  8 20  1  0
 17 21  1  0
 20 21  1  0
  7 22  2  0
 19 22  1  0
 16 23  1  0
 24 10  1  1
 11 24  1  0
 17 24  1  0
  1 25  1  0
 20 25  1  1
 23 25  1  0
 12 26  1  0
 13 26  1  0
 21 26  1  1
 23 27  2  0
 15 28  1  0
 22 28  1  0
 14 29  1  0
 24 29  1  0
M  END
> <Source_Id>
34872

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Enadoline hydrochloride (USAN)"

> <Canonical_Smiles>
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4cccc5occc45

> <MMDid>
40215

> <Molecular_Formula>
C24H32N2O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.241293

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  2  0
  1 10  1  0
  8 10  1  0
  4 11  2  0
  8 11  1  0
  6 12  1  0
  9 12  2  0
  7 13  1  0
  5 14  2  0
 11 14  1  0
  9 15  1  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 16 19  2  0
 10 20  1  0
 14 20  1  0
 19 20  1  0
 16 21  1  0
 15 24  1  0
 18 24  1  0
 22 24  2  0
 23 24  2  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 30 31  2  0
 25 34  1  0
 32 34  1  0
 28 35  2  0
 32 35  1  0
 30 36  1  0
 33 36  2  0
 31 37  1  0
 29 38  2  0
 35 38  1  0
 33 39  1  0
 37 39  2  0
 36 40  1  0
 37 41  1  0
 40 43  2  0
 34 44  1  0
 38 44  1  0
 43 44  1  0
 40 45  1  0
 39 48  1  0
 42 48  1  0
 46 48  2  0
 47 48  2  0
M  END
> <Source_Id>
34875

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Indapamide (JAN)"

> <Canonical_Smiles>
CC1Cc2ccccc2N1N=C(O)c3ccc(Cl)c(c3)S(=O)(=O)N.CC4Cc5ccccc5N4N=C(O)c6ccc(Cl)c(c6)S(=O)(=O)N

> <MMDid>
40216

> <Molecular_Formula>
C32H32Cl2N6O6S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.12018142

$$$$

  SciTegic01210911002D

 35 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  5  6  2  0
  4  7  2  0
  8 10  1  0
 11 12  1  0
  9 13  2  0
  2 17  1  0
  3 17  1  0
 15 17  1  0
  4 18  1  0
  9 18  1  0
 16 18  2  0
  5 19  1  0
 14 19  1  0
  8 20  1  0
  6 21  1  0
 22 14  1  1
  7 23  1  0
 19 24  2  0
 21 25  2  0
 24 25  1  0
 20 26  1  0
 27 11  1  1
 24 27  1  0
 26 27  1  0
 10 28  1  0
 22 28  1  0
 27 28  1  0
  1 29  1  0
 20 29  1  1
 23 29  1  0
 12 30  1  0
 15 30  1  0
 22 30  1  0
 21 31  1  0
 23 32  2  0
 28 33  1  1
 13 34  1  0
 16 34  1  0
 25 35  1  0
 26 35  1  1
M  END
> <Source_Id>
34878

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nalfurafine hydrochloride (JAN)"

> <Canonical_Smiles>
CN([C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5O[C@H]1[C@]2(CCN3CC6CC6)c45)C(=O)\C=C\c7cocc7

> <MMDid>
40217

> <Molecular_Formula>
C28H32N2O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.231123

$$$$

  SciTegic01210911002D

 39 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  2  0
  3  8  1  0
  7  9  2  0
  1 17  1  0
  5 17  1  0
  2 18  1  0
 15 18  2  0
  6 19  1  0
 10 19  2  0
  4 20  1  0
 14 20  2  0
 11 21  2  0
 12 21  1  0
 11 22  1  0
 13 22  2  0
 12 23  2  0
 13 23  1  0
  7 24  1  0
 20 24  1  0
 10 25  1  0
 17 25  2  0
 19 26  1  0
 21 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  8 32  2  0
 14 32  1  0
  9 33  1  0
 27 33  2  0
 16 34  2  0
 18 34  1  0
 22 35  1  0
 26 35  2  0
 24 36  2  0
 27 36  1  0
 25 37  1  0
 27 37  1  0
 15 38  1  0
 16 38  1  0
 23 38  1  0
 26 39  1  0
M  END
> <Source_Id>
34883

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nilotinib hydrochloride hydrate (JAN)"

> <Canonical_Smiles>
Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)N=C(O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3

> <MMDid>
40218

> <Molecular_Formula>
C28H22F3N7O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.1837926

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  7  2  0
  2  8  1  0
  9 10  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 15 19  2  0
  8 20  1  0
 16 20  1  0
  9 21  1  0
 17 21  1  0
 11 22  1  0
 12 23  2  0
 15 23  1  0
 13 24  1  0
 16 24  2  0
 12 25  1  0
 17 25  1  0
 14 26  2  0
 18 26  1  0
 13 27  2  0
 19 27  1  0
 14 28  1  0
 20 28  2  0
 10 29  1  0
 11 30  1  0
 18 31  2  0
 21 32  1  0
 22 32  2  0
 22 33  1  0
 31 33  1  0
 31 34  1  0
 23 35  1  0
 27 35  1  0
 24 36  1  0
 28 36  1  0
 25 37  2  0
 32 37  1  0
 26 38  1  0
 33 38  2  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 34 43  2  0
 34 44  1  0
M  CHG  5  35  -1  36  -1  40  -1  42  -1  44  -1
M  END
> <Source_Id>
34885

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium copper chlorophyllin (JAN)"

> <Canonical_Smiles>
CCc1c(C)c2cc3[n-]c(cc4nc(C(CCC(=O)[O-])C4C)c(CC(=O)[O-])c5nc(cc1[n-]2)c(C)c5C(=O)[O-])C(=C3C=C)C

> <MMDid>
40219

> <Molecular_Formula>
C34H31N4O6

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
591.221616

$$$$

  SciTegic01210911002D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 18  1  1  1
 14 18  1  0
 15 18  1  0
  2 19  1  0
 10 19  2  0
 20  3  1  1
 16 20  1  0
  4 21  1  0
 16 21  2  0
 14 22  1  0
 17 23  2  0
 17 24  1  0
 11 25  1  0
 15 26  1  0
 22 27  2  0
 24 27  1  0
 20 28  1  0
 26 28  1  0
 22 29  1  0
 23 29  1  0
 21 30  1  0
 25 30  1  0
 19 31  1  0
 32 33  2  0
 12 34  1  0
 27 34  1  0
 23 35  1  0
 31 35  2  0
  5 36  1  0
  6 36  1  0
 13 36  1  0
 24 37  2  0
 28 38  1  1
 29 39  2  0
 31 40  1  0
 32 41  1  0
  7 42  1  0
 25 42  1  1
  8 43  1  0
 26 43  1  1
 30 44  1  1
 32 44  1  0
M  END
> <Source_Id>
34896

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Alvespimycin hydrochloride (USAN)"

> <Canonical_Smiles>
CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(N=C(O)\C(=C\C=C/[C@@H](OC)[C@H](OC(=N)O)\C(=C\[C@@H](C)[C@@H]1O)\C)\C)C2=O

> <MMDid>
40220

> <Molecular_Formula>
C32H48N4O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.347216

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  3  9  1  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
  1 18  1  0
  5 18  1  0
 15 18  2  0
  6 19  2  0
 15 19  1  0
 17 19  1  0
  7 20  2  0
  8 20  1  0
 16 21  2  0
 16 22  1  0
  9 24  2  0
 20 24  1  0
 17 25  2  0
 21 26  1  0
 23 26  2  0
 22 27  2  0
 23 27  1  0
 21 28  1  0
 25 28  1  0
 10 29  1  0
 11 29  1  0
 22 29  1  0
 13 30  1  0
 14 30  1  0
 12 31  1  0
 23 31  1  0
M  END
> <Source_Id>
34897

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Apilimod mesylate (USAN)"

> <Canonical_Smiles>
Cc1cccc(\C=N\Nc2cc(nc(OCCc3ccccn3)n2)N4CCOCC4)c1

> <MMDid>
40221

> <Molecular_Formula>
C23H26N6O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.211724

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
  3 19  1  0
 17 20  1  0
 18 21  1  0
  9 23  2  0
 10 23  1  0
 22 23  1  0
  7 24  1  0
  8 24  1  0
 11 25  2  0
 12 25  1  0
 13 26  2  0
 14 26  1  0
 15 27  2  0
 16 27  1  0
 24 29  1  0
 28 29  1  0
 28 30  1  0
 25 31  1  0
 17 33  1  0
 18 33  1  0
 32 33  1  0
 28 34  1  1
 32 34  2  0
 20 35  1  0
 21 35  1  0
 22 35  1  0
 19 36  1  0
 30 36  1  0
 33 36  1  0
 29 37  1  1
 30 38  2  0
 31 39  1  0
 31 40  2  0
 32 41  1  0
 26 42  1  0
 27 42  1  0
M  END
> <Source_Id>
34898

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aplaviroc hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCN1C(=O)[C@@H](N=C(O)C12CCN(Cc3ccc(Oc4ccc(cc4)C(=O)O)cc3)CC2)[C@@H](O)C5CCCCC5

> <MMDid>
40222

> <Molecular_Formula>
C33H43N3O6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
577.315187

$$$$

  SciTegic01210911002D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  2  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  2  0
 13 17  2  0
 15 17  1  0
 14 18  1  0
 16 18  1  0
  9 19  2  0
 10 20  2  0
 13 21  1  0
 19 21  1  0
 14 22  2  0
 20 22  1  0
 17 23  1  0
 19 23  1  0
 18 24  2  0
 20 24  1  0
 11 37  1  0
 25 37  2  0
 26 37  2  0
 27 37  1  0
 12 38  1  0
 28 38  1  0
 29 38  2  0
 30 38  2  0
 15 39  1  0
 31 39  2  0
 32 39  2  0
 33 39  1  0
 16 40  1  0
 34 40  1  0
 35 40  2  0
 36 40  2  0
M  CHG  2  21  -1  23  -1
M  END
> <Source_Id>
34906

> <Source>
Internal

> <InChIConvertWarning>
 Problems/mismatches: Mobile-H( Mobile-H groups: Multiple instead of one, Attachment points, Number)

> <InChIConvertWarningFlags>
0
896
0
0

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bisdisulizole disodium (USAN)"

> <Canonical_Smiles>
OS(=O)(=O)C1=CC2=NC(=C3C=CC(=C4[N-]c5cc(cc(c5[N-]4)S(=O)(=O)O)S(=O)(=O)O)C=C3)N=C2C(=C1)S(=O)(=O)O

> <MMDid>
40223

> <Molecular_Formula>
C20H12N4O12S4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
627.932362

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  9 11  1  0
 10 12  1  0
  1 18  1  0
 13 18  2  0
 19  2  1  1
  3 20  1  0
 14 21  2  0
 15 21  1  0
 19 21  1  0
 14 22  1  0
 16 22  2  0
 15 23  2  0
 16 23  1  0
  5 24  2  0
 13 24  1  0
  7 25  1  0
 17 25  1  0
  6 26  2  0
 18 26  1  0
 17 27  1  0
 27 26  1  1
 22 29  1  0
 23 30  1  0
 24 31  1  0
 29 32  1  0
 29 33  1  0
 29 34  1  0
 30 35  1  0
 30 36  1  0
 30 37  1  0
  4 38  1  0
 19 38  1  0
 28 38  1  0
  9 39  1  0
 10 39  1  0
 20 39  1  0
 11 40  1  0
 12 40  1  0
 25 40  1  1
  8 41  1  0
 27 41  1  0
 28 41  1  0
 20 42  2  0
 28 43  2  0
M  END
> <Source_Id>
34910

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Casopitant mesylate (USAN)"

> <Canonical_Smiles>
C[C@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c2ccc(F)cc2C)N3CCN(CC3)C(=O)C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

> <MMDid>
40224

> <Molecular_Formula>
C30H35F7N4O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
2

> <F_Count>
7

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.2648234

$$$$

  SciTegic01210911002D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  9  1  1  1
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
 11 13  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  9 18  1  0
 15 19  1  0
 11 20  1  0
 12 21  1  0
 18 22  1  0
 18 23  1  0
 18 24  1  0
  2 25  1  0
  4 25  1  0
  8 26  1  0
 17 26  2  0
  8 27  2  0
  9 28  1  0
 16 28  1  0
 15 29  2  0
 17 29  1  0
 16 30  1  0
 17 30  1  0
 27 30  1  0
  5 31  1  0
 10 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 34 36  2  0
 34 37  1  0
 35 38  2  0
 35 39  1  0
M  END
> <Source_Id>
34912

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cevipabulin fumarate (USAN)"

> <Canonical_Smiles>
CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@H](C)C(F)(F)F.OC(=O)\C=C\C(=O)O

> <MMDid>
40225

> <Molecular_Formula>
C22H22ClF5N6O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
5

> <F_Count>
5

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.12603771

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 12  2  0
  2 12  1  0
  3 13  2  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 16  1  0
  9 17  1  0
 17 10  1  1
 12 18  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  1  1
 10 24  3  0
 19 25  1  1
 11 26  1  0
 17 26  1  0
 20 26  1  0
 20 27  2  0
M  END
> <Source_Id>
34913

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Denagliptin tosylate (USAN)"

> <Canonical_Smiles>
N[C@H](C(c1ccc(F)cc1)c2ccc(F)cc2)C(=O)N3C[C@H](F)C[C@@H]3C#N

> <MMDid>
40226

> <Molecular_Formula>
C20H18F3N3O

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
1

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.1401966

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
 10  1  1  1
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  9 13  2  0
  8 14  1  0
  9 15  1  0
 14 15  2  0
 10 16  1  0
 10 19  1  0
 11 20  1  0
 16 20  1  0
 14 21  1  0
 17 21  2  0
 15 22  1  0
 17 22  1  0
 17 23  1  0
 18 23  2  0
 16 24  2  0
 18 25  1  0
  2 26  1  0
 18 26  1  0
 12 27  1  0
 13 27  1  0
M  END
> <Source_Id>
34914

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Denibulin hydrochloride (USAN)"

> <Canonical_Smiles>
COC(=Nc1nc2ccc(Sc3ccc(NC(=O)[C@@H](C)N)cc3)cc2[nH]1)O

> <MMDid>
40227

> <Molecular_Formula>
C18H19N5O3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.120861

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
 12 13  1  0
  6 16  1  0
 14 16  1  0
  7 17  2  0
 15 17  1  0
 18  8  1  1
 19  9  1  1
 20 10  1  1
 18 20  1  0
 21 11  1  1
 19 21  1  0
 12 22  1  0
 18 22  1  0
 13 23  1  0
 19 23  1  0
 14 24  1  0
 20 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  2  0
 17 26  1  0
M  END
> <Source_Id>
34922

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Imisopasem manganese (USAN/INN)"

> <Canonical_Smiles>
C1CC[C@@H]2NCc3cccc(CN[C@H]4CCCC[C@@H]4NCCN[C@H]2C1)n3

> <MMDid>
40228

> <Molecular_Formula>
C21H35N5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.289245

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
  2  3  2  0
  4  5  1  0
  8  1  1  1
  7  8  1  0
  2  9  1  0
  4  9  1  0
  3 10  1  0
  6 10  2  0
  6 11  1  0
  8 11  1  0
  9 11  2  0
 10 12  1  0
  5 13  1  0
  7 13  1  0
M  END
> <Source_Id>
34925

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Lorcaserin hydrochloride (USAN)"

> <Canonical_Smiles>
C[C@@H]1CNCCc2ccc(Cl)cc12

> <MMDid>
40229

> <Molecular_Formula>
C11H14ClN

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.08147671

$$$$

  SciTegic01210911002D

 26 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  3  3  0  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
  2 12  1  0
  3 12  1  0
 11 12  1  0
  4 13  1  0
 10 13  1  0
  5 14  1  0
  6 15  1  0
 16 10  1  1
 13 17  2  0
 14 18  2  0
 17 18  1  0
 15 19  1  0
 20  8  1  1
 17 20  1  0
 19 20  1  0
  7 21  1  0
 16 21  1  0
 20 21  1  0
 22  1  1  4
  9 22  1  0
 11 22  1  0
 16 22  1  0
 14 23  1  0
 15 24  2  0
 21 25  1  1
 18 26  1  0
 19 26  1  1
M  CHG  2  22   1  23  -1
M  END
> <Source_Id>
34926

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Methylnaltrexone bromide (USAN)"

> <Canonical_Smiles>
C[N+]1(CC2CC2)CC[C@]34[C@@H]5Oc6c([O-])ccc(C[C@H]1[C@]3(O)CCC5=O)c46

> <MMDid>
40230

> <Molecular_Formula>
C21H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.178359

$$$$

  SciTegic01210911002D

 85 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  2  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 35 36  1  0
 37 38  1  0
 42  3  1  1
 43  4  1  1
 44  5  1  1
  6 45  1  0
 40 46  1  0
 41 46  1  0
 47 35  1  1
 48 39  1  1
 36 49  1  0
 33 50  1  0
 34 51  1  0
 48 53  1  0
 52 54  1  0
 53 54  1  0
 47 55  1  0
 42 56  1  0
 43 57  1  0
 44 58  1  0
 52 59  1  0
 55 60  2  0
 37 61  1  0
 56 61  2  0
 42 62  1  0
 49 62  2  0
 43 63  1  0
 58 63  2  0
 45 64  2  0
 52 64  1  1
 47 65  1  0
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 51 83  1  0
 48 84  1  0
 59 84  1  0
 77 85  1  0
 78 85  2  0
 80 85  1  0
 81 85  1  0
M  CHG  1  67  -1
M  END
> <Source_Id>
34927

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Mifamurtide (USAN)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)[C@@H](C)N=C(O)CC[C@H](N=C(O)[C@@H](C)N=C(O)[C@H](C)O[C@@H]1C(O)[C@H](CO)O[C@H](O)[C@H]1N=C(C)[O-])C(=N)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
40231

> <Molecular_Formula>
C59H108N6O19P

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
6

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
1235.740142

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  1 13  1  0
  9 13  2  0
  2 14  1  0
 10 14  2  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
  7 19  2  0
 13 19  1  0
  8 20  2  0
 14 20  1  0
 21  5  1  1
 17 21  1  0
 22  6  1  1
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 21 28  1  0
 20 29  1  0
 22 29  1  0
M  END
> <Source_Id>
34928

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nebivolol hydrochloride (USAN)"

> <Canonical_Smiles>
O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]3CCc4cc(F)ccc4O3

> <MMDid>
40232

> <Molecular_Formula>
C22H25F2NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
4

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.1751654

$$$$

  SciTegic01210911002D

 51 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  3  2  0
  2  4  2  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5 12  2  0
  9 12  1  0
  6 13  2  0
 10 13  1  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
 11 16  1  0
 14 16  1  0
 11 17  1  0
 15 17  1  0
  9 18  2  0
 10 19  2  0
 16 20  2  0
 18 20  1  0
 17 21  2  0
 19 21  1  0
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 20 24  1  0
 21 25  1  0
 22 26  2  0
 22 27  1  0
 23 28  2  0
 23 29  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 36 38  1  0
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 30 41  1  0
 40 41  2  0
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 43 44  1  0
 42 45  1  0
 42 46  2  0
 43 47  1  0
 45 47  2  0
 44 48  1  0
 46 48  1  0
 31 49  1  0
 36 49  1  0
 37 49  1  0
 38 50  1  0
 39 50  1  0
 45 50  1  0
 41 51  1  0
 46 51  1  0
M  END
> <Source_Id>
34929

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Olanzapine pamoate (USAN)"

> <Canonical_Smiles>
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)O)c5O

> <MMDid>
40233

> <Molecular_Formula>
C40H36N4O6S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.235557

$$$$

  SciTegic01210911002D

 33 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
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  4  5  1  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  6 11  1  0
  9 12  1  0
 11 12  2  0
 13  8  1  1
 12 13  1  0
 14  8  1  1
  4 15  1  0
  5 16  1  0
 17 18  1  0
 11 19  1  0
 21  3  1  1
  7 21  1  0
 13 21  1  0
 22 10  1  1
 17 22  1  0
 20 22  1  0
 14 23  1  0
 20 23  1  0
 18 24  1  0
 21 24  1  0
 23 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  2  0
 19 28  2  0
  9 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  1
 14 31  1  0
 23 31  1  1
 17 32  1  1
 22 32  1  0
 18 33  1  1
 24 33  1  1
M  CHG  1  26  -1
M  END
> <Source_Id>
34930

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Omtriptolide sodium (USAN)"

> <Canonical_Smiles>
CC(C)[C@]12O[C@@H]1[C@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@H]5C[C@H]7O[C@]47[C@H]2OC(=O)CCC(=O)[O-]

> <MMDid>
40234

> <Molecular_Formula>
C24H27O9

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
459.164961

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  3  8  1  0
  4  8  2  0
  3  9  1  0
  5  9  1  0
  6 10  2  0
  8 10  1  0
  4 11  1  0
  6 12  1  0
 11 12  2  0
  7 13  1  0
  5 14  1  0
 15 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 16 20  1  0
 16 21  1  0
 16 22  1  0
  9 23  1  1
 13 24  2  0
 15 25  2  0
 24 25  1  0
  1 26  1  0
  7 26  1  0
 14 26  1  0
  2 27  1  0
 13 27  1  0
 15 27  1  0
 14 28  2  0
 29 33  1  0
 30 33  1  0
 31 33  1  0
 32 33  2  0
M  END
> <Source_Id>
34942

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sitagliptin phosphate hydrate (JAN)"

> <Canonical_Smiles>
N[C@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F.OP(=O)(O)O

> <MMDid>
40235

> <Molecular_Formula>
C16H18F6N5O5P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
5

> <F_Count>
6

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.0949762

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  2 11  2  0
  7 11  1  0
  7 12  2  0
  2 13  1  0
  8 13  1  1
 12 13  1  0
  1 14  1  0
  4 15  1  1
  5 16  1  1
  3 17  1  0
  8 17  1  0
M  END
> <Source_Id>
34947

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Taribavirin hydrochloride (USAN)"

> <Canonical_Smiles>
NC(=N)c1ncn(n1)[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O

> <MMDid>
40236

> <Molecular_Formula>
C8H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.096755

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  8  1  0
  8  2  1  1
  5  8  1  0
  9  3  1  1
  7  9  1  0
 10  5  1  1
  6 10  1  0
  9 10  1  0
  6 11  1  0
  4 12  1  0
 11 13  1  1
  7 14  1  0
 11 14  1  0
 12 15  2  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 18  1  0
 13 19  2  0
 13 20  1  0
M  END
> <Source_Id>
34950

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tezampanel (USAN)"

> <Canonical_Smiles>
OC(=O)[C@H]1C[C@@H]2C[C@H](CCc3nn[nH]n3)CC[C@@H]2CN1

> <MMDid>
40237

> <Molecular_Formula>
C13H21N5O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.169525

$$$$

  SciTegic01210911002D

 17 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  7  8  1  0
  3 11  1  0
  9 11  1  0
 12  4  1  1
 10 12  1  0
 13  5  1  1
 12 13  1  0
  6 14  2  0
 13 14  1  0
 11 15  2  0
 14 15  1  0
  7 16  1  0
  9 16  1  0
  8 17  1  0
 10 17  1  0
 15 17  1  0
M  END
> <Source_Id>
34952

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vabicaserin hydrochloride (USAN)"

> <Canonical_Smiles>
C1C[C@@H]2CN3CCNCc4cccc([C@@H]2C1)c34

> <MMDid>
40238

> <Molecular_Formula>
C15H20N2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.162648

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  7 10  1  0
 11 12  1  0
  8 14  2  0
 13 14  1  0
  9 15  1  0
 13 15  2  0
 10 16  2  0
 14 16  1  0
 16 17  1  0
 15 18  1  0
 17 18  2  0
  2 19  1  0
  3 19  1  0
 11 19  1  0
 12 20  1  0
 17 20  1  0
M  END
> <Source_Id>
34953

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimethisoquin hydrochloride (USAN)"

> <Canonical_Smiles>
CCCCc1cc2ccccc2c(OCCN(C)C)n1

> <MMDid>
40239

> <Molecular_Formula>
C17H24N2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.188863

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
  3 12  2  0
  5 12  1  0
  4 13  2  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
  6 17  1  0
  7 17  1  0
 13 17  1  0
 16 17  1  0
 15 18  2  0
  8 19  1  0
  9 19  1  0
 11 20  1  0
 16 20  2  0
 10 21  1  0
 14 21  1  0
 16 21  1  0
 15 22  1  0
M  END
> <Source_Id>
34954

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vapitadine dihydrochloride (USAN)"

> <Canonical_Smiles>
OC(=N)c1cnc2n1CCc3ccccc3C24CCNCC4

> <MMDid>
40240

> <Molecular_Formula>
C17H20N4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.163711

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 11  1  0
 10 12  1  0
  7 15  1  0
 10 15  1  0
 13 15  2  0
  9 16  1  0
 14 16  1  0
  5 17  1  0
  6 18  1  0
 17 18  1  0
  8 19  1  0
 13 20  1  0
 19 20  2  0
 11 21  1  0
 14 21  1  0
 17 21  1  1
 16 22  1  1
  1 23  1  0
 19 23  1  0
  2 24  1  0
 20 24  1  0
 12 25  1  0
 18 25  1  1
M  END
> <Source_Id>
34956

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vernakalant hydrochloride (USAN)"

> <Canonical_Smiles>
COc1ccc(CCO[C@H]2CCCC[C@@H]2N3CC[C@H](O)C3)cc1OC

> <MMDid>
40241

> <Molecular_Formula>
C20H31NO4

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.225309

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 12  6  1  1
 11 12  1  0
  4 13  2  0
  8 14  1  0
 13 14  1  0
 15 10  1  1
 12 15  1  0
  5 16  2  0
 13 16  1  0
 17 10  1  1
  7 18  1  0
 15 19  1  0
 18 19  1  0
 14 20  2  0
 17 20  1  0
 19 21  1  1
 16 22  1  0
 20 22  1  0
  9 23  1  0
 11 23  1  0
 17 23  1  0
 18 24  1  1
 21 25  2  0
  1 26  1  0
 21 26  1  0
M  END
> <Source_Id>
34958

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Yohimbine hydrochloride (USP)"

> <Canonical_Smiles>
COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12

> <MMDid>
40242

> <Molecular_Formula>
C21H26N2O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.194343

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  9 10  1  0
  3 12  1  0
  4 12  1  0
 11 12  1  0
  6 13  1  0
  8 13  1  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 14 18  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
 18 19  1  0
M  CHG  1  15  -1
M  END
> <Source_Id>
34970

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium tetradecyl sulfate (INN)"

> <Canonical_Smiles>
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]

> <MMDid>
40243

> <Molecular_Formula>
C14H29O4S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
293.178107

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  9 16  1  0
 11 16  1  0
 14 17  2  0
 14 18  1  0
 12 21  1  0
 13 21  1  0
 19 21  2  0
 20 21  2  0
M  CHG  1  18  -1
M  END
> <Source_Id>
34979

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acediasulfone sodium (INN)"

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)c2ccc(NCC(=O)[O-])cc2

> <MMDid>
40244

> <Molecular_Formula>
C14H13N2O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
305.059055

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  1  0
M  CHG  1   3  -1
M  END
> <Source_Id>
34984

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium perborate monohydrate (USAN)"

> <Canonical_Smiles>
[O-]OB=O

> <MMDid>
40245

> <Molecular_Formula>
BO3

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
57.997133

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 18 20  1  0
 19 21  1  0
 15 23  2  0
 16 23  1  0
 22 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 22 24  1  0
 20 25  1  0
 21 26  1  0
M  CHG  1  24   1
M  END
> <Source_Id>
34986

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzoxonium chloride (INN)"

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1

> <MMDid>
40246

> <Molecular_Formula>
C23H42NO2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
364.322103

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  5
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 16  1  0
 10 17  1  0
 15 18  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 15 22  1  0
 19 22  1  0
 20 22  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 21 25  1  0
M  CHG  2  24   1  25  -1
M  END
> <Source_Id>
34987

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenpiverinium bromide (INN)"

> <Canonical_Smiles>
C[N+]1(CCC(C(=N)[O-])(c2ccccc2)c3ccccc3)CCCCC1

> <MMDid>
40247

> <Molecular_Formula>
C22H28N2O

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.220163

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  8 14  2  0
  9 15  1  0
 10 15  1  0
 11 16  2  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
  5 19  1  0
 12 19  1  0
 17 20  2  0
 18 21  1  0
 13 22  1  0
 17 22  1  0
 14 23  1  0
 16 23  1  0
M  CHG  1  19   1
M  END
> <Source_Id>
34998

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Penthienate bromide (NF XIII)"

> <Canonical_Smiles>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)c2cccs2

> <MMDid>
40248

> <Molecular_Formula>
C18H30NO3S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
340.195189

$$$$

  SciTegic01210911002D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 19  2  0
 18 20  2  0
 14 22  1  0
 21 23  1  0
 17 24  1  0
 18 24  1  0
 19 25  1  0
 20 25  1  0
 15 26  2  0
 16 27  2  0
 26 27  1  0
 26 28  1  0
 24 29  2  0
 25 30  2  0
 28 30  1  0
  4 31  1  0
  6 31  1  0
  7 31  1  0
 21 31  1  0
 28 32  2  0
 29 33  1  0
 22 34  1  0
 27 34  1  0
 23 35  1  0
 29 35  1  0
M  CHG  2  31   1  33  -1
M  END
> <Source_Id>
35000

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Otilonium bromide (INN)"

> <Canonical_Smiles>
CCCCCCCCOc1ccccc1C(=O)N=C2C=CC(=C([O-])OCC[N+](C)(CC)CC)C=C2

> <MMDid>
40249

> <Molecular_Formula>
C29H42N2O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.314458

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  2 23  1  0
  3 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  CHG  1  23   1
M  END
> <Source_Id>
35001

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pipenzolate bromide (INN)"

> <Canonical_Smiles>
CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
40250

> <Molecular_Formula>
C22H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
354.207468

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  5 19  1  0
  7 19  1  0
 15 20  2  0
 18 20  1  0
  6 21  1  0
 16 21  1  0
 16 22  1  0
 19 22  1  0
 17 23  2  0
 20 23  1  0
 15 24  1  0
 17 25  1  0
 24 25  2  0
  1 26  1  0
  2 26  1  0
 21 26  1  0
 22 26  1  0
 23 27  1  0
  8 28  1  0
  9 28  1  0
 10 28  1  0
 18 28  1  0
  3 29  1  0
 24 29  1  0
  4 30  1  0
 25 30  1  0
 11 31  1  0
 12 31  1  0
 13 32  1  0
 14 32  1  0
M  CHG  1  28   1
M  END
> <Source_Id>
35010

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Pinaverium bromide (INN)"

> <Canonical_Smiles>
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC

> <MMDid>
40251

> <Molecular_Formula>
C26H41BrNO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
510.2224456

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  7 13  1  0
  8 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  9 15  1  0
 10 15  1  0
 16 12  1  1
 14 16  1  0
  9 17  1  0
 10 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 17 22  1  0
 18 22  1  0
 12 23  1  0
 21 24  2  0
 15 25  1  0
 21 25  1  0
 19 26  1  0
 20 26  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
35015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cimetropium bromide (INN)"

> <Canonical_Smiles>
C[N+]1(CC2CC2)C3CC(CC1C4OC34)OC(=O)[C@@H](CO)c5ccccc5

> <MMDid>
40252

> <Molecular_Formula>
C21H28NO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
358.202383

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1 10  1  0
  4 11  2  0
  5 12  2  0
 11 12  1  0
  7 13  1  0
  6 14  1  0
  9 15  1  0
 14 15  1  0
  8 16  1  0
  6 17  1  0
 13 18  1  0
 16 18  1  0
 19 20  2  0
 11 21  1  0
 19 21  1  0
 12 22  1  0
 20 22  1  0
 13 23  2  0
 19 23  1  0
 18 24  2  0
 20 24  1  0
  7 25  1  0
  8 25  1  0
 10 25  1  0
 25 26  1  1
 10 27  2  0
 14 28  1  1
 15 29  1  1
 21 30  2  0
 22 31  2  0
 23 32  1  0
 24 33  1  0
  9 34  1  0
 17 34  1  0
 16 35  1  1
 17 35  1  1
M  END
> <Source_Id>
35016

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amrubicin hydrochloride (JAN)"

> <Canonical_Smiles>
CC(=O)[C@@]1(N)C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)CO2)c3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c3C1

> <MMDid>
40253

> <Molecular_Formula>
C25H25NO9

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.152934

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  9  1  0
  8  9  1  0
  8 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  8 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  CHG  2  10  -1  11  -1
M  END
> <Source_Id>
35033

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Incadronate disodium hydrate (JAN)"

> <Canonical_Smiles>
OP(=O)(O)C(NC1CCCCCC1)P(=O)([O-])[O-]

> <MMDid>
40254

> <Molecular_Formula>
C8H17NO6P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
285.052015

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
 14 18  1  0
  2 20  1  0
  3 20  1  0
 19 20  1  0
 12 21  1  0
  9 22  1  0
 15 22  2  0
 13 23  1  0
 19 23  2  0
 16 24  1  0
 20 24  1  0
 10 25  2  0
 17 26  2  0
 25 26  1  0
  4 27  1  0
 18 27  1  0
 19 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 18 31  2  0
 10 32  1  0
 17 32  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
35042

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Raltegravir potassium (JAN)"

> <Canonical_Smiles>
CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=NCc3ccc(F)cc3)O)[O-]

> <MMDid>
40255

> <Molecular_Formula>
C20H20FN6O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
443.1473732

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  4  6  2  0
  2  7  1  0
  4  7  1  0
M  END
> <Source_Id>
35062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Itramin tosilate (INN)"

> <Canonical_Smiles>
NCCON(=O)=O

> <MMDid>
40256

> <Molecular_Formula>
C2H6N2O3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
106.037843

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  1  16  -1
M  RAD  2   6   1  12   1
M  END
> <Source_Id>
35114

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Phenylmercuric borate (INN)"

> <Canonical_Smiles>
OB(O)[O-].c1cc[c]cc1.c2cc[c]cc2

> <MMDid>
40257

> <Molecular_Formula>
C12H12BO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
214.091033

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 21  2  0
 18 21  1  0
 20 21  1  0
  2 22  1  0
  3 22  1  0
 19 22  1  0
 20 22  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
35115

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Benzododecinium chloride (INN)"

> <Canonical_Smiles>
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

> <MMDid>
40258

> <Molecular_Formula>
C21H38N

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
304.300973

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  2 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 16 20  1  0
 18 20  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
  5 21  1  0
 17 21  1  0
M  CHG  1  21   1
M  END
> <Source_Id>
35128

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Emepronium bromide (INN)"

> <Canonical_Smiles>
CC[N+](C)(C)C(C)CC(c1ccccc1)c2ccccc2

> <MMDid>
40259

> <Molecular_Formula>
C20H28N

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
282.222723

$$$$

  SciTegic01210911002D

 42 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 20 21  1  0
 18 22  2  0
 19 23  2  0
 24 26  1  0
 25 27  1  0
 28 30  1  0
 29 31  2  0
 32 33  1  0
 28 35  2  0
 29 35  1  0
 30 36  2  0
 31 36  1  0
 34 37  1  0
 35 38  1  0
 32 39  1  0
 37 39  2  0
 26 40  1  0
 27 40  1  0
 33 40  1  0
 37 41  1  0
 34 42  1  0
 36 42  1  0
M  END
> <Source_Id>
35167

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clofezone (JAN/INN)"

> <Canonical_Smiles>
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3.CCN(CC)CCN=C(O)COc4ccc(Cl)cc4

> <MMDid>
40260

> <Molecular_Formula>
C33H41ClN4O4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.28163371

$$$$

  SciTegic01210911002D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 21  1  0
  2 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  2  0
 18 26  2  0
 21 27  2  0
 23 27  1  0
 22 28  2  0
 24 28  1  0
 29 30  2  0
 19 31  2  0
 21 31  1  0
 25 31  1  0
 20 32  2  0
 22 32  1  0
 26 32  1  0
 25 33  1  0
 27 33  1  0
 29 33  1  0
 26 34  1  0
 28 34  1  0
 30 34  1  0
M  CHG  2  31   1  32   1
M  END
> <Source_Id>
35177

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fazadinium bromide (INN)"

> <Canonical_Smiles>
Cc1c(c2ccccc2)n(N=Nn3c(c(C)[n+]4ccccc34)c5ccccc5)c6cccc[n+]16

> <MMDid>
40261

> <Molecular_Formula>
C28H24N6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
444.207342

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 H   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  5 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
  9 15  2  0
M  CHG  1  13  -1
M  END
> <Source_Id>
35260

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Glycobiarsol (INN)"

> <Canonical_Smiles>
OCC(=O)Nc1ccc(cc1)[As](=O)(O)[O-]

> <MMDid>
40262

> <Molecular_Formula>
C8H10AsNO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
275.9847714

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  3 15  1  0
  9 15  1  0
 10 15  2  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  2  0
 17 19  2  0
 18 19  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
 20 23  1  0
 22 24  1  0
 19 31  1  0
 25 31  1  0
 26 31  2  0
 27 31  2  0
 21 32  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
M  CHG  8   7  -1   8  -1   9  -1  12  -1  23  -1  24  -1  25  -1  28  -1
M  END
> <Source_Id>
35265

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Stibophen (NF XIV)"

> <Canonical_Smiles>
[O-]c1cc(cc(c1[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[O-]c2cc(cc(c2[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

> <MMDid>
40263

> <Molecular_Formula>
C12H4O16S4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
531.833832

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  1  0
 10 17  2  0
 11 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
 15 21  1  0
 19 21  1  0
M  CHG  1  20   1
M  END
> <Source_Id>
35289

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bibenzonium bromide (INN)"

> <Canonical_Smiles>
C[N+](C)(C)CCOC(Cc1ccccc1)c2ccccc2

> <MMDid>
40264

> <Molecular_Formula>
C19H26NO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
284.201988

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  CHG  2  11  -1  12  -1
M  END
> <Source_Id>
35313

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bibrocathol (INN)"

> <Canonical_Smiles>
[O-]c1c([O-])c(Br)c(Br)c(Br)c1Br

> <MMDid>
40265

> <Molecular_Formula>
C6Br4O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
419.6620824

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
 14 17  1  0
 15 18  1  0
 17 18  2  0
 16 19  1  0
 17 20  1  0
 18 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  CHG  2   7  -1   8  -1
M  END
> <Source_Id>
35318

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium dobesilate (INN)"

> <Canonical_Smiles>
Oc1ccc(O)c(c1)S(=O)(=O)O.OS(=O)(=O)c2cc([O-])ccc2[O-]

> <MMDid>
40266

> <Molecular_Formula>
C12H10O10S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
377.970444

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  8  9  2  0
  6 10  1  0
  3 11  2  0
  8 11  1  0
  9 12  1  0
  7 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  2  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
35322

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chiniofon (INN)"

> <Canonical_Smiles>
OC(=O)O.OS(=O)(=O)c1cc(I)c([O-])c2ncccc12

> <MMDid>
40267

> <Molecular_Formula>
C10H7INO7S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
411.898244

$$$$

  SciTegic01210911002D

 30 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  9  1  0
  5  9  2  0
  2 10  1  0
  6 10  2  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
 11 13  1  0
  6 14  1  0
 12 14  2  0
  7 15  2  0
  8 16  1  0
  8 17  2  0
 15 17  1  0
  7 18  1  0
 16 18  1  0
 11 19  1  0
 15 19  1  0
 12 20  1  0
 16 20  1  0
 13 21  2  0
 17 21  1  0
 14 22  1  0
 18 22  2  0
  9 29  1  0
 23 29  1  0
 24 29  2  0
 25 29  2  0
 10 30  1  0
 26 30  1  0
 27 30  2  0
 28 30  2  0
M  CHG  2  23  -1  26  -1
M  END
> <Source_Id>
35356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azapentacene"

> <Canonical_Smiles>
[O-]S(=O)(=O)C1=CC2=NC3=CC4Nc5ccc(cc5N=C4C=C3NC2C=C1)S(=O)(=O)[O-]

> <MMDid>
40268

> <Molecular_Formula>
C18H12N4O6S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
444.01873

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  5
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
 10 18  1  1
 12 18  2  0
  9 19  1  1
 17 20  2  0
 19 20  2  0
 11 21  1  0
 13 21  1  0
 14 21  1  0
 12 22  1  0
 13 23  2  0
 15 24  2  0
 15 25  1  0
 14 26  1  0
 16 26  1  0
M  CHG  3  17  -1  20   1  22  -1
M  END
> <Source_Id>
35358

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Azidocillin sodium salt"

> <Canonical_Smiles>
CC1(C)SC2[C@@H](N=C([O-])[C@@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
40269

> <Molecular_Formula>
C16H16N5O4S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
374.091752

$$$$

  SciTegic01210911002D

 96100  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 20 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
 25 26  1  0
 26 27  1  0
 28 30  2  0
 28 31  1  0
 29 32  2  0
 29 33  1  0
 30 34  1  0
 31 35  2  0
 32 36  1  0
 33 37  2  0
 27 38  1  0
 34 39  2  0
 35 39  1  0
 36 40  2  0
 37 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 40 45  1  0
 42 45  1  0
 44 45  1  0
 42 46  2  0
 43 47  2  0
 43 48  1  0
 49 50  1  0
 50 51  1  0
 52 54  2  0
 52 55  1  0
 53 56  2  0
 53 57  1  0
 54 58  1  0
 55 59  2  0
 56 60  1  0
 57 61  2  0
 51 62  1  0
 58 63  2  0
 59 63  1  0
 60 64  2  0
 61 64  1  0
 62 65  1  0
 65 66  1  0
 65 67  1  0
 63 68  1  0
 64 69  1  0
 66 69  1  0
 68 69  1  0
 66 70  2  0
 67 71  2  0
 67 72  1  0
 73 74  1  0
 74 75  1  0
 76 78  2  0
 76 79  1  0
 77 80  2  0
 77 81  1  0
 78 82  1  0
 79 83  2  0
 80 84  1  0
 81 85  2  0
 75 86  1  0
 82 87  2  0
 83 87  1  0
 84 88  2  0
 85 88  1  0
 86 89  1  0
 89 90  1  0
 89 91  1  0
 87 92  1  0
 88 93  1  0
 90 93  1  0
 92 93  1  0
 90 94  2  0
 91 95  2  0
 91 96  1  0
M  CHG  4  24  -1  48  -1  72  -1  96  -1
M  END
> <Source_Id>
35407

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bumadizone calcium salt hemihydrate"

> <Canonical_Smiles>
CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c2ccccc2.CCCCC(C(=O)[O-])C(=O)N(Nc3ccccc3)c4ccccc4.CCCCC(C(=O)[O-])C(=O)N(Nc5ccccc5)c6ccccc6.CCCCC(C(=O)[O-])C(=O)N(Nc7ccccc7)c8ccccc8

> <MMDid>
40270

> <Molecular_Formula>
C76H84N8O12

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
8

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1300.618676

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
M  CHG  1   7  -1
M  END
> <Source_Id>
35411

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Acetylcysteine sodium salt"

> <Canonical_Smiles>
CC(=N[C@H](CS)C(=O)O)[O-]

> <MMDid>
40271

> <Molecular_Formula>
C5H8NO3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
162.021941

$$$$

  SciTegic01210911002D

 25 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  1 11  1  0
  4 12  1  0
 10 12  1  0
 13  5  1  1
 14 10  1  1
 13 14  1  0
  6 15  1  0
  7 16  1  0
 12 17  2  0
 15 18  2  0
 17 18  1  0
 16 19  1  0
 20  8  1  1
 13 20  1  0
 17 20  1  0
 19 20  1  0
  2 21  1  0
  9 21  1  0
 14 21  1  0
 11 22  2  0
  3 23  1  0
 15 23  1  0
 11 24  1  0
 16 24  1  1
 18 25  1  0
 19 25  1  1
M  END
> <Source_Id>
35414

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"O-Acetyldihydrocodeine hydrochloride"

> <Canonical_Smiles>
COc1ccc2C[C@H]3[C@H]4CC[C@@H](OC(=O)C)[C@H]5Oc1c2[C@]45CCN3C

> <MMDid>
40272

> <Molecular_Formula>
C20H25NO4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.178359

$$$$

  SciTegic01210911002D

 24 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  CHG  2  10  -1  12  -1
M  END
> <Source_Id>
35415

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zinc acexamate"

> <Canonical_Smiles>
CC(=NCCCCCC(=O)O)O.CC(=NCCCCCC(=O)[O-])[O-]

> <MMDid>
40273

> <Molecular_Formula>
C16H28N2O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
344.19364

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
35416

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium acexamate"

> <Canonical_Smiles>
CC(=NCCCCCC(=O)O)[O-]

> <MMDid>
40274

> <Molecular_Formula>
C8H14NO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
172.09682

$$$$

  SciTegic01210911002D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
  1  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  6  1  0
  2  7  1  0
  5  7  2  0
  1  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
M  CHG  1  10  -1
M  END
> <Source_Id>
35420

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Allopurinol sodium"

> <Canonical_Smiles>
[O-]c1ncnc2c[nH]nc12

> <MMDid>
40275

> <Molecular_Formula>
C5H3N4O

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
135.030137

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  1
 10 12  1  0
  8 13  2  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  7 16  1  0
M  CHG  1  14  -1
M  END
> <Source_Id>
35431

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Biotin sodium salt"

> <Canonical_Smiles>
OC1=N[C@@H]2CS[C@H](CCCCC(=O)[O-])[C@@H]2N1

> <MMDid>
40276

> <Molecular_Formula>
C10H15N2O3S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
243.07979

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  7  1  0
  8  4  1  1
  8 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
  7 15  1  0
  7 16  1  0
 12 17  1  0
  5 18  2  0
 12 18  1  0
  5 19  1  0
 13 19  2  0
  6 20  2  0
  9 20  1  0
  6 21  1  0
 13 21  1  0
 14 21  1  1
 10 22  1  1
 11 23  1  1
 15 24  2  0
 15 25  1  0
  8 26  1  0
 14 26  1  0
  1 27  1  0
  3 27  1  0
  4 27  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  2  0
 33 37  1  0
 34 37  1  0
 35 37  2  0
 36 37  2  0
M  CHG  2  25  -1  27   1
M  END
> <Source_Id>
35436

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Ademetionine tosilate disulfate"

> <Canonical_Smiles>
C[S+](CCC(N)C(=O)[O-])C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23.OS(=O)(=O)O.OS(=O)(=O)O

> <MMDid>
40277

> <Molecular_Formula>
C15H26N6O13S3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
594.072002

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  1
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  1
 12 15  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  CHG  2   7  -1   9  -1
M  END
> <Source_Id>
35443

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium pidolate"

> <Canonical_Smiles>
OC(=O)[C@H]1CCC(=N1)O.[O-]C(=O)[C@H]2CCC(=N2)[O-]

> <MMDid>
40278

> <Molecular_Formula>
C10H12N2O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
256.06844

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 20 22  1  0
 21 23  2  0
  7 24  1  0
 21 24  1  0
M  CHG  1  22   1
M  END
> <Source_Id>
35446

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbaethopendecine bromide"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C

> <MMDid>
40279

> <Molecular_Formula>
C21H44NO2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
342.337753

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  5 14  1  0
  7 14  1  0
M  CHG  1  12  -1
M  END
> <Source_Id>
35447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"o-Carbamoylphenoxyacetic acid sodium salt"

> <Canonical_Smiles>
OC(=N)c1ccccc1OCC(=O)[O-]

> <MMDid>
40280

> <Molecular_Formula>
C9H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
194.044785

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  1
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  1 11  1  0
  2 11  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
35451

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carbocisteine sodium salt"

> <Canonical_Smiles>
N[C@H](CSCC(=O)[O-])C(=O)O

> <MMDid>
40281

> <Molecular_Formula>
C5H8NO4S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
178.016856

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  8  2  0
  9 10  1  0
  7 12  1  0
 11 12  2  0
  5 13  2  0
 11 14  1  0
  6 15  2  0
 13 15  1  0
  8 16  1  0
 14 16  2  0
 12 17  1  0
  1 18  1  0
  2 18  1  0
  9 18  1  0
 10 19  1  0
 13 19  1  0
 14 19  1  0
 15 20  1  0
 16 20  1  0
M  END
> <Source_Id>
35502

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Chlorphenethazine hydrochloride"

> <Canonical_Smiles>
CN(C)CCN1c2ccccc2Sc3ccc(Cl)cc13

> <MMDid>
40282

> <Molecular_Formula>
C16H17ClN2S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.08009671

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
M  CHG  1   8  -1
M  END
> <Source_Id>
35508

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Choline hydrogencitrate"

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)[O-])C(=O)O

> <MMDid>
40283

> <Molecular_Formula>
C6H7O7

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
191.018631

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
  2 25  1  0
  3 25  1  0
 22 25  1  0
 23 25  1  0
 24 26  1  0
M  CHG  1  25   1
M  END
> <Source_Id>
35546

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cethexonium bromide"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O

> <MMDid>
40284

> <Molecular_Formula>
C24H50NO

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
368.389788

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  1
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  CHG  2  19  -1  26  -1
M  END
> <Source_Id>
35547

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Uridine 5'-diphosphoglucose disodium"

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OP(=O)(O)OP(=O)([O-])OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)[O-])[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40285

> <Molecular_Formula>
C15H22N2O17P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
564.038279

$$$$

  SciTegic01210911002D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 H   0  0
    0.0000    0.0000    0.0000 H   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  8  1  0
  2 12  1  0
  8 12  1  0
  9 12  1  0
 10 12  1  0
  9 13  2  0
 11 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 25  1  0
 19 29  1  0
 25 29  1  0
 26 29  1  0
 27 29  1  0
 26 30  2  0
 28 30  1  0
 27 31  2  0
 28 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  2  0
M  END
> <Source_Id>
35554

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cyclobarbital calcium (BAN)"

> <Canonical_Smiles>
CCC1(C(=NC(=O)N=C1O)O)C2=CCCCC2.CCC3(C(=NC(=O)N=C3O)O)C4=CCCCC4

> <MMDid>
40286

> <Molecular_Formula>
C24H34N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.263486

$$$$

  SciTegic01210911002D

 43 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 14 16  1  0
 15 16  1  0
 17  5  1  1
 18 12  1  1
 17 18  1  0
 10 19  2  0
 11 20  2  0
 19 20  1  0
 21 12  1  1
 22 13  1  1
 18 23  1  0
 22 23  1  0
 21 24  1  0
 23 25  1  0
 17 26  1  0
 27 13  1  1
 19 27  1  0
 24 27  1  0
 25 27  1  0
  4 28  1  0
 20 28  1  0
 24 28  1  1
  6 29  1  0
  7 29  1  0
 14 29  1  0
 15 30  1  0
 21 30  1  0
 22 30  1  0
 26 30  1  0
 16 31  1  0
 25 32  1  1
 26 33  1  1
 34 35  1  0
 34 36  1  0
 35 37  1  0
 34 38  1  1
 35 39  1  1
 36 40  2  0
 36 41  1  0
 37 42  2  0
 37 43  1  0
M  CHG  2  30   1  41  -1
M  END
> <Source_Id>
35577

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Detajmium bitartrate (INN)"

> <Canonical_Smiles>
CC[C@H]1[C@H](O)[N+]2(CC(O)CN(CC)CC)[C@@H]3C[C@]45[C@@H](O)C3[C@@H]1C[C@@H]2[C@H]4N(C)c6ccccc56.O[C@@H]([C@H](O)C(=O)[O-])C(=O)O

> <MMDid>
40287

> <Molecular_Formula>
C31H47N3O9

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.331232

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
 31 32  1  0
M  CHG  1  28  -1
M  END
> <Source_Id>
35581

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dexamethasone sodium hemisulfate"

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(=O)(=O)[O-]

> <MMDid>
40288

> <Molecular_Formula>
C22H28FO8S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
471.1483452

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  2  0
 10 15  1  0
 11 16  2  0
 12 16  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
 14 18  1  0
 17 18  2  0
 15 25  1  0
 16 26  1  0
 19 27  1  0
 20 27  1  0
 21 27  2  0
 25 27  1  0
 22 28  1  0
 23 28  1  0
 24 28  2  0
 26 28  1  0
M  CHG  4  19  -1  20  -1  22  -1  23  -1
M  END
> <Source_Id>
35600

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diethylstilbestrol diphosphate tetrasodium salt"

> <Canonical_Smiles>
CC\C(=C(\CC)/c1ccc(OP(=O)([O-])[O-])cc1)\c2ccc(OP(=O)([O-])[O-])cc2

> <MMDid>
40289

> <Molecular_Formula>
C18H18O8P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
424.045498

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
M  END
> <Source_Id>
35613

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Diisopropylamine"

> <Canonical_Smiles>
CC(C)NC(C)C

> <MMDid>
40290

> <Molecular_Formula>
C6H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
101.120449

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1  8  1  0
  6  8  2  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
  9 15  1  0
  3 16  1  0
 11 16  1  0
 20 21  2  0
 17 24  1  0
 22 24  2  0
 20 25  1  0
 23 25  2  0
 21 26  1  0
 24 26  1  0
 23 27  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 25 31  1  0
 19 32  1  0
 27 32  1  0
M  CHG  2  14  -1  30  -1
M  END
> <Source_Id>
35620

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dimecrotic acid magnesium salt"

> <Canonical_Smiles>
COc1ccc(\C(=C\C(=O)[O-])\C)c(OC)c1.COc2ccc(\C(=C\C(=O)[O-])\C)c(OC)c2

> <MMDid>
40291

> <Molecular_Formula>
C24H26O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
442.161672

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  7  9  1  0
  8 10  1  0
M  END
> <Source_Id>
35622

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"4-Dimethylaminophenol hydrochloride"

> <Canonical_Smiles>
CN(C)c1ccc(O)cc1

> <MMDid>
40292

> <Molecular_Formula>
C8H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.084064

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  2  0
  5  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  1 13  1  0
 12 13  1  0
  8 14  2  0
  9 15  2  0
 10 16  2  0
 14 16  1  0
 11 17  2  0
 15 17  1  0
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 16 22  1  0
 17 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
35628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dioxopromethazine hydrochloride"

> <Canonical_Smiles>
CC(CN1c2ccccc2S(=O)(=O)c3ccccc13)N(C)C

> <MMDid>
40293

> <Molecular_Formula>
C17H20N2O2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.124549

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  3
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
  8 22  2  0
  9 22  1  0
 12 23  2  0
 13 23  1  0
 22 23  1  0
 10 24  2  0
 11 24  1  0
 14 25  2  0
 15 25  1  0
 16 26  1  0
 18 26  1  0
 17 27  1  0
 19 27  1  0
 18 28  1  0
 19 28  1  0
 21 29  1  0
 24 29  1  0
 20 30  1  0
 25 30  1  0
 29 31  1  0
  1 32  1  0
 20 32  1  0
 26 32  1  0
 27 32  1  0
 21 33  1  0
 30 34  2  0
 31 35  2  0
 28 36  1  1
 31 36  1  0
M  CHG  1  32   1
M  END
> <Source_Id>
35683

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fentonium bromide (INN)"

> <Canonical_Smiles>
C[N+]1(CC(=O)c2ccc(cc2)c3ccccc3)C4CCC1CC(C4)OC(=O)C(CO)c5ccccc5

> <MMDid>
40294

> <Molecular_Formula>
C31H34NO4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
484.249333

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  5
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 17  1  0
 13 17  1  0
 13 18  1  0
 14 18  2  0
 14 19  1  0
 12 22  1  0
 16 22  1  0
 20 22  2  0
 21 22  2  0
M  CHG  1   1  -1
M  RAD  1   2   1
M  END
> <Source_Id>
35686

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fenquizone potassium salt"

> <Canonical_Smiles>
NS(=O)(=O)c1cc2C(=NC(Nc2cc1Cl)C3=C[C][CH-]C=C3)O

> <MMDid>
40295

> <Molecular_Formula>
C14H11ClN3O3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
336.02041671

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  5
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4 11  2  0
  5 11  1  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
 11 14  1  0
  6 15  1  0
  7 16  2  0
  9 17  1  0
 10 18  1  0
 13 19  1  0
 15 19  2  0
 16 19  1  0
 13 20  2  0
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
  9 25  1  0
 12 25  1  0
 10 26  1  0
 15 26  1  0
 14 27  1  0
 16 27  1  0
M  CHG  2  22  -1  24  -1
M  END
> <Source_Id>
35689

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Flavodic acid disodium salt"

> <Canonical_Smiles>
[O-]C(=O)COc1cc(OCC(=O)[O-])c2C(=O)C=C(Oc2c1)c3ccccc3

> <MMDid>
40296

> <Molecular_Formula>
C19H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
368.052122

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    0.8880    3.5000    0.0000 O   0  0
    4.3520    3.5000    0.0000 O   0  0
    2.6200    0.5000    0.0000 O   0  5
    1.7540    2.0000    0.0000 N   0  0
    3.4860    2.0000    0.0000 N   0  0
    2.6200    3.5000    0.0000 C   0  0
    3.1200    4.3660    0.0000 C   0  0
    2.1200    4.3660    0.0000 C   0  0
    1.7540    3.0000    0.0000 C   0  0
    3.4860    3.0000    0.0000 C   0  0
    4.1200    4.3660    0.0000 C   0  0
    2.6200    5.2320    0.0000 C   0  0
    1.1200    4.3660    0.0000 C   0  0
    2.6200    1.5000    0.0000 C   0  0
    0.6200    5.2320    0.0000 C   0  0
  1  9  2  0
  2 10  2  0
  3 14  1  0
  4  9  1  0
  4 14  1  0
  5 10  1  0
  5 14  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 13 15  2  0
M  CHG  1   3  -1
M  END
> <Source>
Internal

> <Source_Id>
35726

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aprobarbital"

> <Canonical_Smiles>
CC(C)C1(CC=C)C(=O)NC(=NC1=O)[O-]

> <MMDid>
40297

> <Molecular_Formula>
C10H13N2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
209.092069

$$$$

  SciTegic01210911002D

 23 27  0  0  1  0            999 V2000
    3.3510    3.0750    0.0000 O   0  0
    3.1200    0.6200    0.0000 O   0  0
    3.1200    5.4240    0.0000 O   0  0
    7.2810    2.0710    0.0000 N   0  3
    4.8100    2.5470    0.0000 C   0  0  2  0  0  0
    5.6330    2.0710    0.0000 C   0  0  2  0  0  0
    6.4570    2.5470    0.0000 C   0  0  1  0  0  0
    5.3590    3.2440    0.0000 C   0  0
    3.9860    2.0710    0.0000 C   0  0  2  0  0  0
    4.8100    3.4980    0.0000 C   0  0
    6.7120    3.2440    0.0000 C   0  0
    6.4570    3.4980    0.0000 C   0  0
    5.6330    3.9730    0.0000 C   0  0
    5.6330    1.1200    0.0000 C   0  0
    3.9860    1.1200    0.0000 C   0  0  2  0  0  0
    3.9860    3.9730    0.0000 C   0  0
    8.2370    1.7780    0.0000 C   0  0
    7.5040    1.0960    0.0000 C   0  0
    4.8100    0.6440    0.0000 C   0  0
    5.6330    4.9240    0.0000 C   0  0
    3.9860    4.9240    0.0000 C   0  0
    4.8100    5.4000    0.0000 C   0  0
    3.1200    6.4240    0.0000 C   0  0
  9  1  1  6
  1 16  1  0
 15  2  1  6
  3 21  1  0
  3 23  1  0
  4  7  1  0
  4 11  1  0
  4 17  1  0
  4 18  1  0
  5  6  1  0
  5  8  1  1
  5  9  1  0
  5 10  1  6
  6  7  1  0
  6 14  1  6
  7 12  1  1
  8 11  1  0
  9 15  1  0
 10 13  2  0
 10 16  1  0
 12 13  1  0
 13 20  1  0
 14 19  2  0
 15 19  1  0
 16 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  1   4   1
M  END
> <Source>
Internal

> <Source_Id>
35750

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Codeine methylbromide"

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[N+]3(C)C

> <MMDid>
40298

> <Molecular_Formula>
C19H24NO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
314.176168

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    2.5490    0.6200    0.0000 O   0  0
    4.2810    0.6200    0.0000 O   0  0
    6.0130    6.6200    0.0000 N   0  3
    6.0130    7.6200    0.0000 C   0  0
    6.9140    8.0540    0.0000 C   0  0
    5.1120    8.0540    0.0000 C   0  0
    6.0130    5.6200    0.0000 C   0  0
    7.1370    9.0290    0.0000 C   0  0
    4.8900    9.0290    0.0000 C   0  0
    6.5130    9.8110    0.0000 C   0  0
    5.5130    9.8110    0.0000 C   0  0
    5.1470    5.1200    0.0000 C   0  0
    5.1470    4.1200    0.0000 C   0  0
    7.6670    7.3340    0.0000 C   0  0
    4.3600    7.3340    0.0000 C   0  0
    4.2810    3.6200    0.0000 C   0  0
    8.1270    9.3510    0.0000 C   0  0
    3.8990    9.3510    0.0000 C   0  0
    4.2810    2.6200    0.0000 C   0  0
    8.6640    7.6330    0.0000 C   0  0
    3.3620    7.6330    0.0000 C   0  0
    8.8960    8.6480    0.0000 C   0  0
    3.1300    8.6490    0.0000 C   0  0
    3.4150    2.1200    0.0000 C   0  0
    3.4150    1.1200    0.0000 C   0  0
  1 25  1  0
  2 25  2  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  4  6  1  0
  5  8  2  0
  5 14  1  0
  6  9  2  0
  6 15  1  0
  7 12  1  0
  8 10  1  0
  8 17  1  0
  9 11  1  0
  9 18  1  0
 10 11  1  0
 12 13  1  0
 13 16  1  0
 14 20  2  0
 15 21  2  0
 16 19  1  0
 17 22  2  0
 18 23  2  0
 19 24  1  0
 20 22  1  0
 21 23  1  0
 24 25  1  0
M  CHG  1   3   1
M  END
> <Source>
Internal

> <Source_Id>
35808

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Amineptine"

> <Canonical_Smiles>
OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc3ccccc13

> <MMDid>
40299

> <Molecular_Formula>
C22H28NO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
338.212553

$$$$

  SciTegic01210911002D

 12  6  0  0  0  0            999 V2000
    4.5980    1.7500    0.0000 O   0  0
    3.7320    1.2500    0.0000 N   0  5
    5.4640    1.2500    0.0000 N   0  0
    2.0000   -0.7500    0.0000 N   0  0
    2.0000    1.2500    0.0000 N   0  0
    3.7320   -1.7500    0.0000 N   0  0
    5.4640   -0.7500    0.0000 N   0  0
    4.5980    0.7500    0.0000 C   0  5
    2.8660   -0.2500    0.0000 C   0  5
    2.8660    0.7500    0.0000 C   0  5
    3.7320   -0.7500    0.0000 C   0  5
    4.5980   -0.2500    0.0000 C   0  5
  1  2  2  0
  3  8  3  0
  4  9  3  0
  5 10  3  0
  6 11  3  0
  7 12  3  0
M  CHG  6   2  -1   8  -1   9  -1  10  -1  11  -1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
35874

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Nitroprusside"

> <Canonical_Smiles>
[N-]=O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

> <MMDid>
40300

> <Molecular_Formula>
C5N6O

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-6

> <accurate_mass>
160.010065

$$$$

  SciTegic01210911002D

 30 28  0  0  1  0            999 V2000
    4.0010    0.3100    0.0000 O   0  0
    3.1350    2.8100    0.0000 O   0  0
   12.6610    0.3100    0.0000 O   0  0
   13.5270    2.8100    0.0000 O   0  0
    4.8670    2.8100    0.0000 O   0  0
   11.7950    2.8100    0.0000 O   0  0
    2.2690    0.3100    0.0000 O   0  0
   14.3930    0.3100    0.0000 O   0  0
    5.7330    0.3100    0.0000 O   0  0
   10.9290    0.3100    0.0000 O   0  0
    0.5370    1.3100    0.0000 O   0  0
   16.1250    1.3100    0.0000 O   0  0
    7.4650    1.3100    0.0000 O   0  5
    6.5990    2.8100    0.0000 O   0  0
    9.1970    1.3100    0.0000 O   0  5
   10.0630    2.8100    0.0000 O   0  0
    4.0010    1.3100    0.0000 C   0  0  1  0  0  0
    3.1350    1.8100    0.0000 C   0  0  1  0  0  0
   12.6610    1.3100    0.0000 C   0  0  1  0  0  0
   13.5270    1.8100    0.0000 C   0  0  1  0  0  0
    4.8670    1.8100    0.0000 C   0  0  2  0  0  0
   11.7950    1.8100    0.0000 C   0  0  2  0  0  0
    2.2690    1.3100    0.0000 C   0  0  1  0  0  0
   14.3930    1.3100    0.0000 C   0  0  1  0  0  0
    5.7330    1.3100    0.0000 C   0  0
   10.9290    1.3100    0.0000 C   0  0
    1.4030    1.8100    0.0000 C   0  0
   15.2590    1.8100    0.0000 C   0  0
    6.5990    1.8100    0.0000 C   0  0
   10.0630    1.8100    0.0000 C   0  0
 17  1  1  1
 18  2  1  1
 19  3  1  6
 20  4  1  6
 21  5  1  1
 22  6  1  6
 23  7  1  6
 24  8  1  1
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 29  2  0
 15 30  1  0
 16 30  2  0
 17 18  1  0
 17 21  1  0
 18 23  1  0
 19 20  1  0
 19 22  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
M  CHG  2  13  -1  15  -1
M  END
> <Source>
Internal

> <Source_Id>
35875

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Calcium Gluceptate"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)[O-]

> <MMDid>
40301

> <Molecular_Formula>
C14H26O16

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
450.120992

$$$$

  SciTegic01210911002D

 94 55  0  0  1  0            999 V2000
    5.5360    4.5130    0.0000 S   0  0
    7.5900    2.4030    0.0000 S   0  0
    8.4260    9.5840    0.0000 S   0  0
   11.0240   10.0840    0.0000 S   0  0
   12.7560    8.0840    0.0000 S   0  0
   10.2310    3.7040    0.0000 S   0  0
    5.6100    6.9960    0.0000 S   0  0
   12.7560    5.0840    0.0000 S   0  0
    8.4260    6.5840    0.0000 O   0  0
    8.7920    5.2180    0.0000 O   0  0
   10.1580    6.5840    0.0000 O   0  0
    6.2050    5.2560    0.0000 O   0  0
    7.0900    3.2690    0.0000 O   0  0
    8.4260    8.5840    0.0000 O   0  0
   10.1580    9.5840    0.0000 O   0  0
   11.8900    8.5840    0.0000 O   0  0
    9.2530    3.4960    0.0000 O   0  0
    6.2790    6.2530    0.0000 O   0  0
   11.8900    5.5840    0.0000 O   0  0
    4.8660    3.7700    0.0000 O   0  0
    6.7240    1.9030    0.0000 O   0  0
    8.4260   10.5840    0.0000 O   0  0
   11.8900   10.5840    0.0000 O   0  0
   13.6220    7.5840    0.0000 O   0  0
   10.4390    2.7260    0.0000 O   0  0
    6.2790    3.8440    0.0000 O   0  0
    4.7920    5.1820    0.0000 O   0  0
    4.9400    7.7390    0.0000 O   0  0
    8.4560    2.9030    0.0000 O   0  0
    8.0890    1.5370    0.0000 O   0  0
    9.4260    9.5840    0.0000 O   0  0
    7.4260    9.5840    0.0000 O   0  0
   10.5240   10.9500    0.0000 O   0  0
   11.5240    9.2180    0.0000 O   0  0
   12.2560    7.2180    0.0000 O   0  0
   13.2560    8.9500    0.0000 O   0  0
   11.2100    3.9120    0.0000 O   0  0
   10.0230    4.6820    0.0000 O   0  0
   13.6220    4.5840    0.0000 O   0  0
    4.8660    6.3270    0.0000 O   0  0
    6.3530    7.6650    0.0000 O   0  0
   13.2560    5.9500    0.0000 O   0  0
   12.2560    4.2180    0.0000 O   0  0
    7.9260    5.7180    0.0000 C   0  0  2  0  0  0
    7.1830    5.0480    0.0000 C   0  0  2  0  0  0
    7.5900    4.1350    0.0000 C   0  0  1  0  0  0
    9.2920    7.0840    0.0000 C   0  0  2  0  0  0
    9.2920    8.0840    0.0000 C   0  0  1  0  0  0
   10.1580    8.5840    0.0000 C   0  0  2  0  0  0
   11.0240    8.0840    0.0000 C   0  0  1  0  0  0
    8.5840    4.2400    0.0000 C   0  0  2  0  0  0
   11.0240    7.0840    0.0000 C   0  0  1  0  0  0
    7.2570    6.4610    0.0000 C   0  0
   11.8900    6.5840    0.0000 C   0  0
    3.0740    3.1290    0.0000 H   0  0
    4.2870    2.8710    0.0000 H   0  0
    3.4900    5.0850    0.0000 H   0  0
    4.5570    4.5410    0.0000 H   0  0
    6.7800    0.0000    0.0000 H   0  0
    7.4000    1.0740    0.0000 H   0  0
    5.0480    1.0000    0.0000 H   0  0
    5.6680    2.0740    0.0000 H   0  0
    7.5230   12.2600    0.0000 H   0  0
    8.5970   11.6400    0.0000 H   0  0
    6.5230   10.5280    0.0000 H   0  0
    7.6800   10.2180    0.0000 H   0  0
   12.8900   12.2040    0.0000 H   0  0
   12.8900   10.9640    0.0000 H   0  0
   10.8900   12.2040    0.0000 H   0  0
   11.2000   11.0470    0.0000 H   0  0
   14.5250    9.2600    0.0000 H   0  0
   13.6780    8.4130    0.0000 H   0  0
   15.5250    7.5280    0.0000 H   0  0
   14.4510    6.9080    0.0000 H   0  0
   10.7800    0.8530    0.0000 H   0  0
    9.9500    1.7750    0.0000 H   0  0
   11.4370    3.1130    0.0000 H   0  0
   12.2660    2.1910    0.0000 H   0  0
    6.3920    8.9710    0.0000 H   0  0
    5.7400    7.9660    0.0000 H   0  0
    4.4900    9.5890    0.0000 H   0  0
    4.1070    8.4100    0.0000 H   0  0
   14.5250    6.2600    0.0000 H   0  0
   13.6780    5.4130    0.0000 H   0  0
   15.5250    4.5280    0.0000 H   0  0
   14.4510    3.9080    0.0000 H   0  0
    9.4200   16.1630    0.0000 H   0  0
    8.1800   16.1630    0.0000 H   0  0
   10.1660   16.4170    0.0000 H   0  0
   10.4760   15.2600    0.0000 H   0  0
    8.1230   15.3340    0.0000 H   0  0
    8.7440   14.2600    0.0000 H   0  0
    0.0000    8.2680    0.0000 H   0  0
    1.0740    8.2680    0.0000 H   0  0
  1 12  1  0
  1 20  1  0
  1 26  2  0
  1 27  2  0
  2 13  1  0
  2 21  1  0
  2 29  2  0
  2 30  2  0
  3 14  1  0
  3 22  1  0
  3 31  2  0
  3 32  2  0
  4 15  1  0
  4 23  1  0
  4 33  2  0
  4 34  2  0
  5 16  1  0
  5 24  1  0
  5 35  2  0
  5 36  2  0
  6 17  1  0
  6 25  1  0
  6 37  2  0
  6 38  2  0
  7 18  1  0
  7 28  1  0
  7 40  2  0
  7 41  2  0
  8 19  1  0
  8 39  1  0
  8 42  2  0
  8 43  2  0
 44  9  1  6
 47  9  1  1
 10 44  1  0
 10 51  1  0
 11 47  1  0
 11 52  1  0
 45 12  1  6
 46 13  1  1
 48 14  1  6
 49 15  1  1
 50 16  1  6
 51 17  1  6
 18 53  1  0
 19 54  1  0
 44 45  1  0
 44 53  1  1
 45 46  1  0
 46 51  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 52  1  0
 52 54  1  1
M  END
> <Source>
Internal

> <Source_Id>
35892

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sucralfate"

> <Canonical_Smiles>
OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

> <MMDid>
40302

> <Molecular_Formula>
C11H60O35S8

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1048.381093

$$$$

  SciTegic01210911002D

 10  6  0  0  0  0            999 V2000
    1.7320    3.0000    0.0000 Si  0  0
    0.8660    0.5000    0.0000 Al  0  0
    2.5980    0.5000    0.0000 Al  0  0
    1.7320    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    3.4640    0.0000    0.0000 O   0  0
    2.5980    3.5000    0.0000 O   0  0
    0.8660    2.5000    0.0000 O   0  0
    2.2690    5.8100    0.0000 H   0  0
    1.1950    5.8100    0.0000 H   0  0
  1  7  2  0
  1  8  2  0
  2  4  1  0
  2  5  2  0
  3  4  1  0
  3  6  2  0
M  END
> <Source>
Internal

> <Source_Id>
35944

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bentoquatam"

> <Canonical_Smiles>
O=[Al]O[Al]=O.O=[Si]=O

> <MMDid>
40303

> <Molecular_Formula>
Al2H2O5Si

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
2

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.94587888

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
    4.0010    4.6200    0.0000 O   0  0
    4.8670    3.1200    0.0000 O   0  0
    6.8380    7.9050    0.0000 N   0  3
    7.5750    6.9220    0.0000 C   0  0  2  0  0  0
    7.3160    5.9560    0.0000 C   0  0  2  0  0  0
    9.4060    6.1640    0.0000 C   0  0
    9.1480    5.1980    0.0000 C   0  0
    4.9720    6.1140    0.0000 C   0  0
    5.7810    4.7130    0.0000 C   0  0
    4.8670    5.1200    0.0000 C   0  0
    6.9420    8.9000    0.0000 C   0  0
    5.9240    8.3120    0.0000 C   0  0
    4.0010    3.6200    0.0000 C   0  0
    3.1350    3.1200    0.0000 C   0  0
    2.2690    3.6200    0.0000 C   0  0
    3.1350    2.1200    0.0000 C   0  0
    1.4030    3.1200    0.0000 C   0  0
    2.2690    1.6200    0.0000 C   0  0
    0.5370    3.6200    0.0000 C   0  0
    2.2690    0.6200    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  2 13  2  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  3 12  1  0
  4  6  1  0
  4  8  1  6
  5  7  1  6
  5  9  1  0
  6  7  1  0
  8 10  1  0
  9 10  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
M  CHG  1   3   1
M  END
> <Source>
Internal

> <Source_Id>
35945

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Anisotropine Methylbromide"

> <Canonical_Smiles>
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C

> <MMDid>
40304

> <Molecular_Formula>
C17H32NO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
282.243853

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    1.3970    0.0000    0.0000 O   0  5
    0.8970    1.5390    0.0000 O   0  5
    3.1570    0.2790    0.0000 O   0  0
    2.4850    2.3480    0.0000 O   0  0
    0.5370    6.8230    0.0000 N   0  0
    2.2690    7.8230    0.0000 N   0  0
    1.4030    6.3230    0.0000 C   0  0  1  0  0  0
    2.2690    6.8230    0.0000 C   0  0  1  0  0  0
    1.4030    5.3230    0.0000 C   0  0
    3.1350    6.3230    0.0000 C   0  0
    2.2690    4.8230    0.0000 C   0  0
    3.1350    5.3230    0.0000 C   0  0
    2.2060    0.5880    0.0000 C   0  0
    1.8970    1.5390    0.0000 C   0  0
  1 13  1  0
  2 14  1  0
  3 13  2  0
  4 14  2  0
  7  5  1  1
  8  6  1  6
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 13 14  1  0
M  CHG  2   1  -1   2  -1
M  END
> <Source>
Internal

> <Source_Id>
35949

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxaliplatin"

> <Canonical_Smiles>
N[C@@H]1CCCC[C@H]1N.[O-]C(=O)C(=O)[O-]

> <MMDid>
40305

> <Molecular_Formula>
C8H14N2O4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
202.09426

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    4.8670    2.5000    0.0000 O   0  5
    5.7330    4.0000    0.0000 O   0  0
   11.7950    1.5000    0.0000 O   0  0
    4.8670    4.5000    0.0000 O   0  0
    9.1970    0.0000    0.0000 O   0  5
    8.3310    7.5000    0.0000 O   0  5
    8.3310    1.5000    0.0000 O   0  0
    6.5990    7.5000    0.0000 O   0  0
   15.2590    2.5000    0.0000 O   0  0
    1.4030    5.5000    0.0000 O   0  0
    7.4650    3.0000    0.0000 N   0  0
   10.0630    2.5000    0.0000 N   0  0
    6.5990    5.5000    0.0000 N   0  0
   12.6610    3.0000    0.0000 N   0  0
    4.0010    6.0000    0.0000 N   0  0
    8.3310    2.5000    0.0000 C   0  0
    7.4650    4.0000    0.0000 C   0  0
    9.1970    3.0000    0.0000 C   0  0
    6.5990    4.5000    0.0000 C   0  0
    6.5990    2.5000    0.0000 C   0  0
   10.9290    3.0000    0.0000 C   0  0
    5.7330    6.0000    0.0000 C   0  0
   10.0630    1.5000    0.0000 C   0  0
    7.4650    6.0000    0.0000 C   0  0
    5.7330    3.0000    0.0000 C   0  0
   11.7950    2.5000    0.0000 C   0  0
    4.8670    5.5000    0.0000 C   0  0
    9.1970    1.0000    0.0000 C   0  0
    7.4650    7.0000    0.0000 C   0  0
   13.5270    2.5000    0.0000 C   0  0
    3.1350    5.5000    0.0000 C   0  0
   14.3930    3.0000    0.0000 C   0  0
    2.2690    6.0000    0.0000 C   0  0
   16.1250    3.0000    0.0000 C   0  0
    0.5370    6.0000    0.0000 C   0  0
  1 25  1  0
  2 25  2  0
  3 26  2  0
  4 27  2  0
  5 28  1  0
  6 29  1  0
  7 28  2  0
  8 29  2  0
  9 32  1  0
  9 34  1  0
 10 33  1  0
 10 35  1  0
 11 16  1  0
 11 17  1  0
 11 20  1  0
 12 18  1  0
 12 21  1  0
 12 23  1  0
 13 19  1  0
 13 22  1  0
 13 24  1  0
 14 26  1  0
 14 30  1  0
 15 27  1  0
 15 31  1  0
 16 18  1  0
 17 19  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 30 32  1  0
 31 33  1  0
M  CHG  3   1  -1   5  -1   6  -1
M  END
> <Source>
Internal

> <Source_Id>
35954

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadoversetamide"

> <Canonical_Smiles>
COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-]

> <MMDid>
40306

> <Molecular_Formula>
C20H34N5O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
504.228923

$$$$

  SciTegic01210911002D

 77 72  0  0  1  0            999 V2000
    8.7620   15.1440    0.0000 O   0  0
   26.3100    5.0130    0.0000 O   0  0
   10.5360   16.1680    0.0000 O   0  0
   26.3100    7.0610    0.0000 O   0  0
   14.4140    9.8670    0.0000 O   0  0
   18.9140    7.2690    0.0000 O   0  0
   12.9140    9.0010    0.0000 O   0  0
   18.9140    5.5370    0.0000 O   0  0
    7.9500   14.5990    0.0000 O   0  0
   24.5120    1.0370    0.0000 O   0  0
    6.2180   13.5990    0.0000 O   0  0
   26.2440    2.0370    0.0000 O   0  0
   11.4140   11.5990    0.0000 N   0  3  2  0  0  0
   21.9140    5.5370    0.0000 N   0  3  2  0  0  0
   10.5480   12.0990    0.0000 C   0  0  1  0  0  0
   22.7800    5.0370    0.0000 C   0  0  1  0  0  0
   12.2800   12.0990    0.0000 C   0  0
   21.9140    6.5370    0.0000 C   0  0
   11.9140   10.7330    0.0000 C   0  0
   20.9140    5.5370    0.0000 C   0  0
   10.5480   13.0990    0.0000 C   0  0
   23.6460    5.5370    0.0000 C   0  0
   12.2800   13.0990    0.0000 C   0  0
   22.7800    7.0370    0.0000 C   0  0
   10.9140   10.7330    0.0000 C   0  0
   21.4140    4.6710    0.0000 C   0  0
    9.6820   11.5990    0.0000 C   0  0
   22.7800    4.0370    0.0000 C   0  0
   11.4140   13.5990    0.0000 C   0  0
   23.6460    6.5370    0.0000 C   0  0
   12.9140   10.7330    0.0000 C   0  0
   20.4140    6.4030    0.0000 C   0  0
    9.6380   13.6060    0.0000 C   0  0
   24.5400    5.0020    0.0000 C   0  0
    8.8160   12.0990    0.0000 C   0  0
   23.6460    3.5370    0.0000 C   0  0
   11.4300   14.6410    0.0000 C   0  0
   24.5400    7.0720    0.0000 C   0  0
    9.6300   14.6480    0.0000 C   0  0
   25.4460    5.5160    0.0000 C   0  0
   10.5320   15.1680    0.0000 C   0  0
   25.4460    6.5580    0.0000 C   0  0
   13.4140    9.8670    0.0000 C   0  0
   19.4140    6.4030    0.0000 C   0  0
    8.8160   13.0990    0.0000 C   0  0
   23.6460    2.5370    0.0000 C   0  0
    7.9500   11.5990    0.0000 C   0  0
   24.5120    4.0370    0.0000 C   0  0
    7.9500   13.5990    0.0000 C   0  0
   24.5120    2.0370    0.0000 C   0  0
    7.0840   12.0990    0.0000 C   0  0
   25.3780    3.5370    0.0000 C   0  0
    7.0840   13.0990    0.0000 C   0  0
   25.3780    2.5370    0.0000 C   0  0
   14.9140    9.0010    0.0000 C   0  0
   17.9140    7.2690    0.0000 C   0  0
   15.9140    9.0010    0.0000 C   0  0
   17.4140    8.1350    0.0000 C   0  0
    8.7580   16.1440    0.0000 C   0  0
   27.1780    5.5090    0.0000 C   0  0
   16.4140    8.1350    0.0000 C   0  0
   11.4040   16.6650    0.0000 C   0  0
   26.3060    8.0610    0.0000 C   0  0
    7.0840   15.0990    0.0000 C   0  0
   23.6460    0.5370    0.0000 C   0  0
    5.3520   13.0990    0.0000 C   0  0
   26.2440    1.0370    0.0000 C   0  0
    2.8060   12.0360    0.0000 H   0  0
   17.6690   21.6420    0.0000 H   0  0
    0.0000   12.0360    0.0000 H   0  0
   14.8630   21.6420    0.0000 H   0  0
    2.8060   10.4160    0.0000 H   0  0
   17.6690   20.0220    0.0000 H   0  0
    0.0000   10.4160    0.0000 H   0  0
   14.8630   20.0220    0.0000 H   0  0
    1.4030    9.6060    0.0000 H   0  0
   16.2660   19.2120    0.0000 H   0  0
  1 39  1  0
  1 59  1  0
  2 40  1  0
  2 60  1  0
  3 41  1  0
  3 62  1  0
  4 42  1  0
  4 63  1  0
  5 43  1  0
  5 55  1  0
  6 44  1  0
  6 56  1  0
  7 43  2  0
  8 44  2  0
  9 49  1  0
  9 64  1  0
 10 50  1  0
 10 65  1  0
 11 53  1  0
 11 66  1  0
 12 54  1  0
 12 67  1  0
 13 15  1  0
 13 17  1  0
 13 19  1  6
 13 25  1  1
 14 16  1  0
 14 18  1  0
 14 20  1  1
 14 26  1  6
 15 21  1  0
 15 27  1  6
 16 22  1  0
 16 28  1  1
 17 23  1  0
 18 24  1  0
 19 31  1  0
 20 32  1  0
 21 29  2  0
 21 33  1  0
 22 30  2  0
 22 34  1  0
 23 29  1  0
 24 30  1  0
 27 35  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 43  1  0
 32 44  1  0
 33 39  2  0
 34 40  2  0
 35 45  2  0
 35 47  1  0
 36 46  2  0
 36 48  1  0
 37 41  2  0
 38 42  2  0
 39 41  1  0
 40 42  1  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 48 52  2  0
 49 53  2  0
 50 54  2  0
 51 53  1  0
 52 54  1  0
 55 57  1  0
 56 58  1  0
 57 61  1  0
 58 61  1  0
M  CHG  2  13   1  14   1
M  END
> <Source>
Internal

> <Source_Id>
35962

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cisatracurium Besylate"

> <Canonical_Smiles>
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@H]4Cc6ccc(OC)c(OC)c6)cc1OC

> <MMDid>
40307

> <Molecular_Formula>
C53H82N2O12

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
2

> <accurate_mass>
948.666126

$$$$

  SciTegic01210911002D

 91 95  0  0  1  0            999 V2000
   15.2940   12.0000    0.0000 S   0  0
   13.5620   10.0000    0.0000 S   0  0
   21.8920    8.7680    0.0000 S   0  0
   22.3920   14.8300    0.0000 S   0  0
   14.4280    1.5000    0.0000 S   0  0
   18.0260    7.0000    0.0000 S   0  0
   25.3920    9.6340    0.0000 S   0  0
    9.2320    4.5000    0.0000 S   0  0
   17.0260    9.0000    0.0000 O   0  0
   17.8920   10.5000    0.0000 O   0  0
   14.4280    8.5000    0.0000 O   0  0
   20.3920   11.3660    0.0000 O   0  0
   21.8920   10.5000    0.0000 O   0  0
   14.4280   10.5000    0.0000 O   0  0
   15.2940    7.0000    0.0000 O   0  0
   14.4280    4.5000    0.0000 O   0  0
   23.8920   12.2320    0.0000 O   0  0
   12.6960    4.5000    0.0000 O   0  0
   20.8920    8.7680    0.0000 O   0  0
   18.8920    8.7680    0.0000 O   0  0
   12.6960    7.5000    0.0000 O   0  0
   12.6960    5.5000    0.0000 O   0  0
   17.0260    7.0000    0.0000 O   0  0
   20.8920   12.2320    0.0000 O   0  0
   23.8920   13.9640    0.0000 O   0  0
   12.6960    1.5000    0.0000 O   0  0
   10.9640    2.5000    0.0000 O   0  0
   24.8920   10.5000    0.0000 O   0  0
   19.3920   13.0980    0.0000 O   0  5
   17.8920   12.2320    0.0000 O   0  0
   14.4280   12.5000    0.0000 O   0  0
   14.7940   11.1340    0.0000 O   0  0
   15.7940   12.8660    0.0000 O   0  5
   10.0980    4.0000    0.0000 O   0  0
   16.1600    4.5000    0.0000 O   0  5
   17.0260    6.0000    0.0000 O   0  0
   12.6960    9.5000    0.0000 O   0  0
   14.0620    9.1340    0.0000 O   0  0
   13.0620   10.8660    0.0000 O   0  5
   22.8920    8.7680    0.0000 O   0  0
   21.8920    7.7680    0.0000 O   0  0
   21.8920    9.7680    0.0000 O   0  5
   22.8920   15.6960    0.0000 O   0  0
   21.5260   15.3300    0.0000 O   0  0
   23.2580   14.3300    0.0000 O   0  5
   14.4280    0.5000    0.0000 O   0  0
   15.4280    1.5000    0.0000 O   0  0
   13.4280    1.5000    0.0000 O   0  5
   18.0260    6.0000    0.0000 O   0  0
   19.0260    7.0000    0.0000 O   0  0
   18.0260    8.0000    0.0000 O   0  5
   25.8920    8.7680    0.0000 O   0  0
   26.2580   10.1340    0.0000 O   0  0
   24.5260    9.1340    0.0000 O   0  5
    8.3660    5.0000    0.0000 O   0  0
    8.7320    3.6340    0.0000 O   0  0
    9.7320    5.3660    0.0000 O   0  5
   16.1600   11.5000    0.0000 N   0  0
   21.8920   13.9640    0.0000 N   0  0
   14.4280    2.5000    0.0000 N   0  0
   15.2940    9.0000    0.0000 C   0  0  1  0  0  0
   15.2940   10.0000    0.0000 C   0  0  1  0  0  0
   16.1600   10.5000    0.0000 C   0  0  2  0  0  0
   17.0260   10.0000    0.0000 C   0  0  2  0  0  0
   16.1600    8.5000    0.0000 C   0  0  1  0  0  0
   18.8920   10.5000    0.0000 C   0  0  1  0  0  0
   19.3920    9.6340    0.0000 C   0  0  1  0  0  0
   20.3920    9.6340    0.0000 C   0  0  2  0  0  0
   14.4280    7.5000    0.0000 C   0  0  2  0  0  0
   20.8920   10.5000    0.0000 C   0  0  1  0  0  0
   14.4280    5.5000    0.0000 C   0  0  1  0  0  0
   13.5620    7.0000    0.0000 C   0  0  1  0  0  0
   19.3920   11.3660    0.0000 C   0  0  2  0  0  0
   13.5620    6.0000    0.0000 C   0  0  1  0  0  0
   22.3920   11.3660    0.0000 C   0  0  1  0  0  0
   21.8920   12.2320    0.0000 C   0  0  1  0  0  0
   15.2940    6.0000    0.0000 C   0  0  1  0  0  0
   16.1600    7.5000    0.0000 C   0  0
   23.3920   11.3660    0.0000 C   0  0  1  0  0  0
   22.3920   13.0980    0.0000 C   0  0  2  0  0  0
   13.5620    4.0000    0.0000 C   0  0  1  0  0  0
   13.5620    3.0000    0.0000 C   0  0  1  0  0  0
   12.6960    2.5000    0.0000 C   0  0  2  0  0  0
   23.3920   13.0980    0.0000 C   0  0  2  0  0  0
   11.8300    3.0000    0.0000 C   0  0  1  0  0  0
   11.8300    4.0000    0.0000 C   0  0  1  0  0  0
   23.8920   10.5000    0.0000 C   0  0
   18.8920   12.2320    0.0000 C   0  0
   16.1600    5.5000    0.0000 C   0  0
   10.9640    4.5000    0.0000 C   0  0
   24.8920   13.9640    0.0000 C   0  0
  1 31  2  0
  1 32  2  0
  1 33  1  0
  1 58  1  0
  2 14  1  0
  2 37  2  0
  2 38  2  0
  2 39  1  0
  3 19  1  0
  3 40  2  0
  3 41  2  0
  3 42  1  0
  4 43  2  0
  4 44  2  0
  4 45  1  0
  4 59  1  0
  5 46  2  0
  5 47  2  0
  5 48  1  0
  5 60  1  0
  6 23  1  0
  6 49  2  0
  6 50  2  0
  6 51  1  0
  7 28  1  0
  7 52  2  0
  7 53  2  0
  7 54  1  0
  8 34  1  0
  8 55  2  0
  8 56  2  0
  8 57  1  0
  9 64  1  0
  9 65  1  0
 64 10  1  1
 66 10  1  6
 61 11  1  1
 69 11  1  6
 12 70  1  0
 12 73  1  0
 70 13  1  1
 75 13  1  1
 62 14  1  6
 15 69  1  0
 15 77  1  0
 71 16  1  1
 81 16  1  6
 17 79  1  0
 17 84  1  0
 18 81  1  0
 18 86  1  0
 68 19  1  6
 67 20  1  1
 72 21  1  1
 74 22  1  6
 23 78  1  0
 76 24  1  6
 84 25  1  1
 25 91  1  0
 83 26  1  1
 85 27  1  6
 28 87  1  0
 29 88  1  0
 30 88  2  0
 34 90  1  0
 35 89  1  0
 36 89  2  0
 63 58  1  1
 80 59  1  1
 82 60  1  6
 61 62  1  0
 61 65  1  0
 62 63  1  0
 63 64  1  0
 65 78  1  6
 66 67  1  0
 66 73  1  0
 67 68  1  0
 68 70  1  0
 69 72  1  0
 71 74  1  0
 71 77  1  0
 72 74  1  0
 73 88  1  6
 75 76  1  0
 75 79  1  0
 76 80  1  0
 77 89  1  6
 79 87  1  6
 80 84  1  0
 81 82  1  0
 82 83  1  0
 83 85  1  0
 85 86  1  0
 86 90  1  1
M  CHG  8  29  -1  33  -1  35  -1  39  -1  42  -1  45  -1  48  -1  51  -1
M  CHG  2  54  -1  57  -1
M  END
> <Source>
Internal

> <Source_Id>
35964

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Fondaparinux sodium"

> <Canonical_Smiles>
CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H
]4O)C(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])C(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-]

> <MMDid>
40308

> <Molecular_Formula>
C31H43N3O49S8

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-10

> <accurate_mass>
1496.86761

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    5.4100    5.1200    0.0000 O   0  0
    6.2760    3.6200    0.0000 O   0  0
    3.6780    4.1200    0.0000 O   0  0
    8.2470    8.4050    0.0000 N   0  3
    8.9840    7.4220    0.0000 C   0  0
    8.7250    6.4560    0.0000 C   0  0
   10.8160    6.6640    0.0000 C   0  0
   10.5570    5.6980    0.0000 C   0  0
    6.3810    6.6140    0.0000 C   0  0
    7.1900    5.2130    0.0000 C   0  0
    6.2760    5.6200    0.0000 C   0  0
    8.3520    9.4000    0.0000 C   0  0
    7.3340    8.8120    0.0000 C   0  0
    5.4100    4.1200    0.0000 C   0  0
    4.5440    3.6200    0.0000 C   0  0
    4.5440    2.6200    0.0000 C   0  0
    3.6780    2.1200    0.0000 C   0  0
    5.4100    2.1200    0.0000 C   0  0
    3.6780    1.1200    0.0000 C   0  0
    5.4100    1.1200    0.0000 C   0  0
    4.5440    0.6200    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
  2 14  2  0
  3 15  1  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  4 13  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 10  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  CHG  1   4   1
M  END
> <Source>
Internal

> <Source_Id>
36015

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Homatropine Methylbromide"

> <Canonical_Smiles>
C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

> <MMDid>
40309

> <Molecular_Formula>
C17H24NO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
290.176168

$$$$

  SciTegic01210911002D

 62 60  0  0  1  0            999 V2000
   14.0030    0.3100    0.0000 O   0  0
    4.0010    8.3700    0.0000 O   0  0
   15.3020    9.2400    0.0000 O   0  0
   14.8690    2.8100    0.0000 O   0  0
    4.8670   10.8700    0.0000 O   0  0
   13.1370    2.8100    0.0000 O   0  0
    3.1350   10.8700    0.0000 O   0  0
   15.7350    0.3100    0.0000 O   0  0
    5.7330    8.3700    0.0000 O   0  0
   17.4670    1.3100    0.0000 O   0  0
    7.4650    9.3700    0.0000 O   0  0
   17.9000   10.7400    0.0000 O   0  5
   17.0340    9.2400    0.0000 O   0  0
   17.9000   13.7400    0.0000 O   0  0
   16.1680   13.7400    0.0000 O   0  0
   13.5700   16.2400    0.0000 O   0  5
   12.7040   14.7400    0.0000 O   0  0
   10.1060   15.2400    0.0000 O   0  0
   11.8380   15.2400    0.0000 O   0  0
   10.9720   10.7400    0.0000 O   0  5
   10.1060   12.2400    0.0000 O   0  0
   14.4360   13.7400    0.0000 N   0  0
   16.1680   11.7400    0.0000 N   0  0
   11.8380   13.2400    0.0000 N   0  0
   11.4050    1.8100    0.0000 N   0  0
    1.4030    9.8700    0.0000 N   0  0
   15.3020   13.2400    0.0000 C   0  0
   15.3020   12.2400    0.0000 C   0  0
   13.5700   13.2400    0.0000 C   0  0
   16.1680   10.7400    0.0000 C   0  0
   12.7040   13.7400    0.0000 C   0  0
   14.0030    1.3100    0.0000 C   0  0  1  0  0  0
    4.0010    9.3700    0.0000 C   0  0  1  0  0  0
   14.8690    1.8100    0.0000 C   0  0  1  0  0  0
    4.8670    9.8700    0.0000 C   0  0  1  0  0  0
   13.1370    1.8100    0.0000 C   0  0  2  0  0  0
    3.1350    9.8700    0.0000 C   0  0  2  0  0  0
   17.0340   12.2400    0.0000 C   0  0
   14.4360   14.7400    0.0000 C   0  0
   15.3020   10.2400    0.0000 C   0  0
   15.7350    1.3100    0.0000 C   0  0  1  0  0  0
    5.7330    9.3700    0.0000 C   0  0  1  0  0  0
   12.2710    1.3100    0.0000 C   0  0
    2.2690    9.3700    0.0000 C   0  0
   17.0340   10.2400    0.0000 C   0  0
   10.9720   13.7400    0.0000 C   0  0
   11.8380   12.2400    0.0000 C   0  0
   16.6010    1.8100    0.0000 C   0  0
    6.5990    9.8700    0.0000 C   0  0
   17.0340   13.2400    0.0000 C   0  0
   13.5700   15.2400    0.0000 C   0  0
   14.4360    8.7400    0.0000 C   0  0
   10.9720   14.7400    0.0000 C   0  0
   10.9720   11.7400    0.0000 C   0  0
   10.5390    1.3100    0.0000 C   0  0
    0.5370    9.3700    0.0000 C   0  0
   14.4360    7.7400    0.0000 C   0  0
   15.3020    7.2400    0.0000 C   0  0
   13.5700    7.2400    0.0000 C   0  0
   15.3020    6.2400    0.0000 C   0  0
   13.5700    6.2400    0.0000 C   0  0
   14.4360    5.7400    0.0000 C   0  0
 32  1  1  6
 33  2  1  6
  3 40  1  0
  3 52  1  0
 34  4  1  6
 35  5  1  6
 36  6  1  6
 37  7  1  6
 41  8  1  1
 42  9  1  1
 10 48  1  0
 11 49  1  0
 12 45  1  0
 13 45  2  0
 14 50  1  0
 15 50  2  0
 16 51  1  0
 17 51  2  0
 18 53  1  0
 19 53  2  0
 20 54  1  0
 21 54  2  0
 22 27  1  0
 22 29  1  0
 22 39  1  0
 23 28  1  0
 23 30  1  0
 23 38  1  0
 24 31  1  0
 24 46  1  0
 24 47  1  0
 25 43  1  0
 25 55  1  0
 26 44  1  0
 26 56  1  0
 27 28  1  0
 29 31  1  0
 30 40  1  0
 30 45  1  0
 32 34  1  0
 32 36  1  0
 33 35  1  0
 33 37  1  0
 34 41  1  0
 35 42  1  0
 36 43  1  0
 37 44  1  0
 38 50  1  0
 39 51  1  0
 41 48  1  0
 42 49  1  0
 46 53  1  0
 47 54  1  0
 52 57  1  0
 57 58  2  0
 57 59  1  0
 58 60  1  0
 59 61  2  0
 60 62  2  0
 61 62  1  0
M  CHG  3  12  -1  16  -1  20  -1
M  END
> <Source>
Internal

> <Source_Id>
36019

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadobenate Dimeglumine"

> <Canonical_Smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)O)C(COCc1ccccc1)C(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
40310

> <Molecular_Formula>
C36H62N5O21

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
900.392088

$$$$

  SciTegic01210911002D

 53 50  0  0  1  0            999 V2000
    4.0010    6.7020    0.0000 O   0  0
   14.1680   10.5950    0.0000 O   0  0
    4.8670    9.2020    0.0000 O   0  0
   15.0340   13.0950    0.0000 O   0  0
    3.1350    9.2020    0.0000 O   0  0
   13.3020   13.0950    0.0000 O   0  0
    5.7330    6.7020    0.0000 O   0  0
   15.9000   10.5950    0.0000 O   0  0
    7.4650    7.7020    0.0000 O   0  0
   17.6320   11.5950    0.0000 O   0  0
   16.0640    2.8100    0.0000 O   0  5
   14.3320    2.8100    0.0000 O   0  0
   17.7960    7.8100    0.0000 O   0  0
   13.4660    0.3100    0.0000 O   0  0
   16.9300    6.3100    0.0000 O   0  0
   14.3320    1.8100    0.0000 O   0  0
   12.6000    7.8100    0.0000 O   0  5
   10.0020    3.3100    0.0000 O   0  5
   13.4660    6.3100    0.0000 O   0  0
   10.8680    1.8100    0.0000 O   0  0
   14.3320    4.8100    0.0000 N   0  0
   15.1980    7.3100    0.0000 N   0  0
   12.6000    2.8100    0.0000 N   0  0
    1.4030    8.2020    0.0000 N   0  0
   11.5700   12.0950    0.0000 N   0  0
    4.0010    7.7020    0.0000 C   0  0  1  0  0  0
   14.1680   11.5950    0.0000 C   0  0  1  0  0  0
    4.8670    8.2020    0.0000 C   0  0  1  0  0  0
   15.0340   12.0950    0.0000 C   0  0  1  0  0  0
    3.1350    8.2020    0.0000 C   0  0  2  0  0  0
   13.3020   12.0950    0.0000 C   0  0  2  0  0  0
    5.7330    7.7020    0.0000 C   0  0  1  0  0  0
   15.9000   11.5950    0.0000 C   0  0  1  0  0  0
   14.3320    5.8100    0.0000 C   0  0
   13.4660    4.3100    0.0000 C   0  0
    2.2690    7.7020    0.0000 C   0  0
   12.4360   11.5950    0.0000 C   0  0
   15.1980    6.3100    0.0000 C   0  0
   13.4660    3.3100    0.0000 C   0  0
    6.5990    8.2020    0.0000 C   0  0
   16.7660   12.0950    0.0000 C   0  0
   15.1980    4.3100    0.0000 C   0  0
   16.0640    7.8100    0.0000 C   0  0
   12.6000    1.8100    0.0000 C   0  0
   14.3320    7.8100    0.0000 C   0  0
   11.7340    3.3100    0.0000 C   0  0
   15.1980    3.3100    0.0000 C   0  0
    0.5370    7.7020    0.0000 C   0  0
   10.7040   11.5950    0.0000 C   0  0
   16.9300    7.3100    0.0000 C   0  0
   13.4660    1.3100    0.0000 C   0  0
   13.4660    7.3100    0.0000 C   0  0
   10.8680    2.8100    0.0000 C   0  0
 26  1  1  6
 27  2  1  6
 28  3  1  6
 29  4  1  6
 30  5  1  6
 31  6  1  6
 32  7  1  1
 33  8  1  1
  9 40  1  0
 10 41  1  0
 11 47  1  0
 12 47  2  0
 13 50  1  0
 14 51  1  0
 15 50  2  0
 16 51  2  0
 17 52  1  0
 18 53  1  0
 19 52  2  0
 20 53  2  0
 21 34  1  0
 21 35  1  0
 21 42  1  0
 22 38  1  0
 22 43  1  0
 22 45  1  0
 23 39  1  0
 23 44  1  0
 23 46  1  0
 24 36  1  0
 24 48  1  0
 25 37  1  0
 25 49  1  0
 26 28  1  0
 26 30  1  0
 27 29  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 36  1  0
 31 37  1  0
 32 40  1  0
 33 41  1  0
 34 38  1  0
 35 39  1  0
 42 47  1  0
 43 50  1  0
 44 51  1  0
 45 52  1  0
 46 53  1  0
M  CHG  3  11  -1  17  -1  18  -1
M  END
> <Source>
Internal

> <Source_Id>
36036

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Gadopentetate dimeglumine"

> <Canonical_Smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]

> <MMDid>
40311

> <Molecular_Formula>
C28H54N5O20

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
780.334573

$$$$

  SciTegic01210911002D

 38 34  0  0  1  0            999 V2000
    7.5090   15.7610    0.0000 Cl  0  0
    9.7410   16.6270    0.0000 O   0  0
    5.2690    1.4030    0.0000 N   0  3
   11.3310    1.9030    0.0000 N   0  0
    6.1350    7.9260    0.0000 N   0  0
    7.8670   11.6660    0.0000 N   0  0
    6.1350    1.9030    0.0000 C   0  0
    7.0010    1.4030    0.0000 C   0  0
    7.8670    1.9030    0.0000 C   0  0
    5.7690    0.5370    0.0000 C   0  0
    4.7690    2.2690    0.0000 C   0  0
    4.4030    0.9030    0.0000 C   0  0
    8.7330    1.4030    0.0000 C   0  0
    9.5990    1.9030    0.0000 C   0  0
   10.4650    1.4030    0.0000 C   0  0
   10.4650    8.4260    0.0000 C   0  0
   11.3310    7.9260    0.0000 C   0  0
    9.5990    7.9260    0.0000 C   0  0
   12.1970    8.4260    0.0000 C   0  0
    8.7330    8.4260    0.0000 C   0  0
   13.0630    7.9260    0.0000 C   0  0
    7.8670    7.9260    0.0000 C   0  0
   13.9290    8.4260    0.0000 C   0  0
    7.0010    8.4260    0.0000 C   0  0
   12.1970    1.4030    0.0000 C   0  0
    9.2410   15.7610    0.0000 C   0  0
   14.7950    7.9260    0.0000 C   0  0
   10.2410   15.7610    0.0000 C   0  0
   13.0630    1.9030    0.0000 C   0  0
    5.2690    8.4260    0.0000 C   0  0
    8.3750   15.2610    0.0000 C   0  0
    4.4030    7.9260    0.0000 C   0  0
   13.9290    1.4030    0.0000 C   0  0
    3.5370    8.4260    0.0000 C   0  0
    8.7330   12.1660    0.0000 C   0  0
    9.5990   11.6660    0.0000 C   0  0
   10.4650   12.1660    0.0000 C   0  0
    1.0000    8.0630    0.0000 H   0  0
  1 31  1  0
  2 26  1  0
  2 28  1  0
  3  7  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 15  1  0
  4 25  1  0
  5 24  1  0
  5 30  1  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 25 29  1  0
 26 28  1  0
 26 31  1  0
 29 33  2  0
 30 32  1  0
 32 34  2  0
 35 36  1  0
 36 37  2  0
M  CHG  1   3   1
M  END
> <Source>
Internal

> <Source_Id>
36077

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Colesevelam"

> <Canonical_Smiles>
CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.NCC=C.ClCC1CO1

> <MMDid>
40312

> <Molecular_Formula>
C31H67ClN4O

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
547.50871271

$$$$

  SciTegic01210911002D

 14 10  0  0  0  0            999 V2000
    4.5980    0.5370    0.0000 O   0  0
    2.8660    0.5370    0.0000 O   0  0
    5.4640   -0.9630    0.0000 O   0  0
    2.0000   -0.9630    0.0000 O   0  0
    3.7320   -0.9630    0.0000 C   0  0
    3.0250   -1.6700    0.0000 C   0  0
    4.4390   -1.6700    0.0000 C   0  0
    3.7320   -2.3780    0.0000 C   0  0
    4.5980   -0.4630    0.0000 C   0  0
    2.8660   -0.4630    0.0000 C   0  0
    2.5680    1.2040    0.0000 H   0  0
    3.0740    2.2900    0.0000 H   0  0
    4.7690    1.5930    0.0000 H   0  0
    3.8340    2.3780    0.0000 H   0  0
  1  9  1  0
  2 10  1  0
  3  9  2  0
  4 10  2  0
  5  6  1  0
  5  7  1  0
  5  9  1  0
  5 10  1  0
  6  8  1  0
  7  8  1  0
M  END
> <Source>
Internal

> <Source_Id>
36086

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Carboplatin"

> <Canonical_Smiles>
OC(=O)C1(CCC1)C(=O)O

> <MMDid>
40313

> <Molecular_Formula>
C6H12O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.10486

$$$$

  SciTegic01210911002D

 31 30  0  0  1  0            999 V2000
    4.2670   -0.6760    0.0000 S   0  5
    3.4010   -2.1760    0.0000 P   0  3
    5.9990   -0.6760    0.0000 O   0  0
    4.2670    1.3240    0.0000 O   0  0
    5.9990    2.3240    0.0000 O   0  0
    7.7310    1.3240    0.0000 O   0  0
    7.7310   -1.6760    0.0000 O   0  0
    3.4010   -0.1760    0.0000 O   0  0
    7.7310    2.3240    0.0000 O   0  0
    8.5970   -0.1760    0.0000 O   0  0
    9.4630   -1.6760    0.0000 O   0  0
    4.1440   -2.8460    0.0000 C   0  0
    2.4070   -2.0720    0.0000 C   0  0
    2.9940   -3.0900    0.0000 C   0  0
    5.1330    0.8240    0.0000 C   0  0
    5.9990    1.3240    0.0000 C   0  0
    5.1330   -0.1760    0.0000 C   0  0
    6.8650    0.8240    0.0000 C   0  0
    6.8650   -0.1760    0.0000 C   0  0
    3.9360   -3.8240    0.0000 C   0  0
    2.0000   -1.1580    0.0000 C   0  0
    2.0000   -3.1940    0.0000 C   0  0
    7.7310   -0.6760    0.0000 C   0  0
    3.4010    0.8240    0.0000 C   0  0
    6.8650    2.8240    0.0000 C   0  0
    8.5970    0.8240    0.0000 C   0  0
    2.5350    1.3240    0.0000 C   0  0
    6.8650    3.8240    0.0000 C   0  0
    9.4630    1.3240    0.0000 C   0  0
    8.5970   -2.1760    0.0000 C   0  0
    8.5970   -3.1760    0.0000 C   0  0
  1 17  1  0
  2 12  1  0
  2 13  1  0
  2 14  1  0
  3 17  1  0
  3 19  1  0
  4 15  1  0
  4 24  1  0
  5 16  1  0
  5 25  1  0
  6 18  1  0
  6 26  1  0
  7 23  1  0
  7 30  1  0
  8 24  2  0
  9 25  2  0
 10 26  2  0
 11 30  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 19 23  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 30 31  1  0
M  CHG  2   1  -1   2   1
M  END
> <Source>
Internal

> <Source_Id>
36096

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Auranofin"

> <Canonical_Smiles>
CC[PH+](CC)CC.CC(=O)OCC1OC([S-])C(OC(=O)C)C(OC(=O)C)C1OC(=O)C

> <MMDid>
40314

> <Molecular_Formula>
C20H35O9PS

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.173943

$$$$

  SciTegic01210911002D

107107  0  0  1  0            999 V2000
   11.9930   12.1560    0.0000 S   0  0
   26.0420    7.4320    0.0000 S   0  0
   23.6440    1.6420    0.0000 S   0  0
    8.6470    9.6860    0.0000 S   0  0
    3.9800    7.4010    0.0000 S   0  0
   20.0400   11.5830    0.0000 O   0  0
   22.5810    8.8620    0.0000 O   0  0
   16.3170   11.5830    0.0000 O   0  0
   13.7760    8.8620    0.0000 O   0  0
   22.3260    5.1480    0.0000 O   0  0
   13.3990    5.8880    0.0000 O   0  0
   17.6170    2.0840    0.0000 O   0  0
   19.4390    2.7990    0.0000 O   0  0
    9.7300    3.5350    0.0000 O   0  0
   15.7510    3.3060    0.0000 O   0  0
    9.9660    6.9910    0.0000 O   0  0
    8.7320    3.6030    0.0000 O   0  0
    5.3000    4.7060    0.0000 O   0  0
   11.3620   12.9310    0.0000 O   0  0
   11.2170   11.5250    0.0000 O   0  0
   12.7690   12.7870    0.0000 O   0  5
   27.0210    7.2290    0.0000 O   0  0
   25.8390    6.4530    0.0000 O   0  0
   26.2460    8.4120    0.0000 O   0  5
   24.1640    0.7880    0.0000 O   0  0
   22.7900    1.1230    0.0000 O   0  0
   24.4990    2.1620    0.0000 O   0  5
    8.2070   10.5840    0.0000 O   0  0
    9.5450   10.1250    0.0000 O   0  0
    7.7490    9.2460    0.0000 O   0  5
    3.5410    8.2990    0.0000 O   0  0
    3.0820    6.9610    0.0000 O   0  0
    4.8780    7.8400    0.0000 O   0  5
   20.4960   10.1460    0.0000 N   0  0
   17.6780   10.9350    0.0000 N   0  0
   21.8420    7.5480    0.0000 N   0  0
   15.1780    9.4150    0.0000 N   0  0
   13.5170    7.6160    0.0000 N   0  0
   20.8620    4.7910    0.0000 N   0  0
   18.1780    3.6260    0.0000 N   0  0
   11.4040    6.0250    0.0000 N   0  0
   15.4950    4.7910    0.0000 N   0  0
   13.6120   11.5390    0.0000 N   0  0
   24.3970    6.8900    0.0000 N   0  0
    8.8500    5.3310    0.0000 N   0  0
    6.7370    3.7400    0.0000 N   0  0
   22.1250    2.4740    0.0000 N   0  0
   10.0840    8.7190    0.0000 N   0  0
    5.4180    6.4340    0.0000 N   0  0
   18.6780   10.9350    0.0000 C   0  0
   21.1780    9.4150    0.0000 C   0  0
   18.8140   11.9260    0.0000 C   0  0
   21.9950    9.9920    0.0000 C   0  0
   18.0250   12.5390    0.0000 C   0  0
   21.9040   10.9880    0.0000 C   0  0
   19.6410   10.6660    0.0000 C   0  0
   15.8610   10.1460    0.0000 C   0  0
   21.6380    8.5270    0.0000 C   0  0
   21.7740    6.5500    0.0000 C   0  0
   16.7150   10.6660    0.0000 C   0  0
   14.5150    7.5480    0.0000 C   0  0
   15.2300   10.9220    0.0000 C   0  0
   22.7530    6.3470    0.0000 C   0  0
   18.1610   13.5300    0.0000 C   0  0
   17.0990   12.1620    0.0000 C   0  0
   22.7210   11.5640    0.0000 C   0  0
   20.9960   11.4070    0.0000 C   0  0
   14.5830    6.5500    0.0000 C   0  0
   20.0860    4.1600    0.0000 C   0  0
   14.7180    8.5270    0.0000 C   0  0
   21.4390    5.6080    0.0000 C   0  0
   11.9620    6.8550    0.0000 C   0  0
    2.0700    1.4550    0.0000 C   0  0
   14.2430   10.7630    0.0000 C   0  0
    2.6280    2.2850    0.0000 C   0  0
   14.9180    5.6080    0.0000 C   0  0
   23.4180    7.0930    0.0000 C   0  0
   20.6060    3.3060    0.0000 C   0  0
    3.6260    2.2170    0.0000 C   0  0
   17.1880    3.7620    0.0000 C   0  0
   12.9590    6.7860    0.0000 C   0  0
   11.5220    7.7530    0.0000 C   0  0
    4.1840    3.0460    0.0000 C   0  0
   19.1690    3.7620    0.0000 C   0  0
    9.8480    5.2630    0.0000 C   0  0
    1.0720    1.5230    0.0000 C   0  0
    7.2950    4.5700    0.0000 C   0  0
   16.9180    2.7990    0.0000 C   0  0
   16.2700    4.1600    0.0000 C   0  0
   21.6060    3.3280    0.0000 C   0  0
    5.1810    2.9780    0.0000 C   0  0
    2.5100    0.5570    0.0000 C   0  0
   10.4060    6.0930    0.0000 C   0  0
   10.5240    7.8210    0.0000 C   0  0
   10.2880    4.3650    0.0000 C   0  0
    6.8550    5.4680    0.0000 C   0  0
    8.2920    4.5020    0.0000 C   0  0
    5.7390    3.8080    0.0000 C   0  0
    0.5140    0.6930    0.0000 C   0  0
   12.6240   11.3800    0.0000 C   0  0
    5.8580    5.5360    0.0000 C   0  0
   15.9490    2.5510    0.0000 C   0  0
   25.0630    7.6360    0.0000 C   0  0
   11.2860    4.2970    0.0000 C   0  0
   23.1250    2.4970    0.0000 C   0  0
    9.0870    8.7870    0.0000 C   0  0
    4.4200    6.5020    0.0000 C   0  0
  1 19  2  0
  1 20  2  0
  1 21  1  0
  1100  1  0
  2 22  2  0
  2 23  2  0
  2 24  1  0
  2103  1  0
  3 25  2  0
  3 26  2  0
  3 27  1  0
  3105  1  0
  4 28  2  0
  4 29  2  0
  4 30  1  0
  4106  1  0
  5 31  2  0
  5 32  2  0
  5 33  1  0
  5107  1  0
  6 56  2  0
  7 58  2  0
  8 60  2  0
  9 70  2  0
 10 71  2  0
 11 81  2  0
 12 88  1  0
 13 84  2  0
 14 95  1  0
 15 89  2  0
 16 93  2  0
 17 97  2  0
 18 98  2  0
 34 51  1  0
 34 56  1  0
 35 50  1  0
 35 60  1  0
 36 58  1  0
 36 59  1  0
 37 57  1  0
 37 70  1  0
 38 61  1  0
 38 81  1  0
 39 69  1  0
 39 71  1  0
 40 80  1  0
 40 84  1  0
 41 72  1  0
 41 93  1  0
 42 76  1  0
 42 89  1  0
 43 74  1  0
 43100  1  0
 44 77  1  0
 44103  1  0
 45 85  1  0
 45 97  1  0
 46 87  1  0
 46 98  1  0
 47 90  1  0
 47105  1  0
 48 94  1  0
 48106  1  0
 49101  1  0
 49107  1  0
 50 52  1  0
 50 56  1  0
 51 53  1  0
 51 58  1  0
 52 54  1  0
 53 55  1  0
 54 64  1  0
 54 65  1  0
 55 66  1  0
 55 67  1  0
 57 60  1  0
 57 62  1  0
 59 63  1  0
 59 71  1  0
 61 68  1  0
 61 70  1  0
 62 74  1  0
 63 77  1  0
 68 76  1  0
 69 78  1  0
 69 84  1  0
 72 81  1  0
 72 82  1  0
 73 75  1  0
 73 86  1  0
 73 92  1  0
 75 79  1  0
 78 90  1  0
 79 83  1  0
 80 88  1  0
 80 89  1  0
 82 94  1  0
 83 91  1  0
 85 93  1  0
 85 95  1  0
 86 99  1  0
 87 96  1  0
 87 97  1  0
 88102  1  0
 91 98  1  0
 95104  1  0
 96101  1  0
M  CHG  5  21  -1  24  -1  27  -1  30  -1  33  -1
M  END
> <Source>
Internal

> <Source_Id>
36133

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Colistimethate"

> <Canonical_Smiles>
CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)[O-
])NC1=O)C(C)O

> <MMDid>
40315

> <Molecular_Formula>
C58H105N16O28S5

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-5

> <accurate_mass>
1633.586039

$$$$

  SciTegic01210911002D

 34 28  0  0  0  0            999 V2000
    7.9380   11.2370    0.0000 O   0  0
    7.9380    4.6200    0.0000 O   0  0
    6.2060    8.2370    0.0000 O   0  0
    6.2060    1.6200    0.0000 O   0  0
    7.9380    8.2370    0.0000 N   0  0
    7.9380    1.6200    0.0000 N   0  0
    7.0720    9.7370    0.0000 N   0  0
    7.0720    3.1200    0.0000 N   0  0
    9.7500   10.0420    0.0000 N   0  0
    9.7500    3.4250    0.0000 N   0  0
    9.7500    8.4320    0.0000 N   0  0
    9.7500    1.8150    0.0000 N   0  0
    8.8040    8.7370    0.0000 C   0  0
    8.8040    2.1200    0.0000 C   0  0
    8.8040    9.7370    0.0000 C   0  0
    8.8040    3.1200    0.0000 C   0  0
    7.9380   10.2370    0.0000 C   0  0
    7.9380    3.6200    0.0000 C   0  0
    7.0720    8.7370    0.0000 C   0  0
    7.0720    2.1200    0.0000 C   0  0
    7.9380    7.2370    0.0000 C   0  0
    7.9380    0.6200    0.0000 C   0  0
    6.2060   10.2370    0.0000 C   0  0
    6.2060    3.6200    0.0000 C   0  0
   10.3340    9.2370    0.0000 C   0  0
   10.3340    2.6200    0.0000 C   0  0
    2.6680    4.8940    0.0000 H   0  0
    1.8700    4.8940    0.0000 H   0  0
    1.0040    6.3430    0.0000 H   0  0
    1.8020    6.3430    0.0000 H   0  0
    3.1350    6.4880    0.0000 H   0  0
    3.6720    5.5580    0.0000 H   0  0
    0.5370    4.7480    0.0000 H   0  0
    0.0000    5.6780    0.0000 H   0  0
  1 17  2  0
  2 18  2  0
  3 19  2  0
  4 20  2  0
  5 13  1  0
  5 19  1  0
  5 21  1  0
  6 14  1  0
  6 20  1  0
  6 22  1  0
  7 17  1  0
  7 19  1  0
  7 23  1  0
  8 18  1  0
  8 20  1  0
  8 24  1  0
  9 15  1  0
  9 25  1  0
 10 16  1  0
 10 26  1  0
 11 13  1  0
 11 25  2  0
 12 14  1  0
 12 26  2  0
 13 15  2  0
 14 16  2  0
 15 17  1  0
 16 18  1  0
M  END
> <Source>
Internal

> <Source_Id>
36169

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Aminophylline"

> <Canonical_Smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O

> <MMDid>
40316

> <Molecular_Formula>
C14H24N8O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
8

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.254652

$$$$

  SciTegic01210911002D

 47 50  0  0  1  0            999 V2000
    7.7120    7.4330    0.0000 O   0  0
    6.6900    8.0110    0.0000 O   0  0
    7.9040   11.4060    0.0000 O   0  0
   10.1740    8.2000    0.0000 O   0  0
    8.6940    5.2310    0.0000 O   0  0
    8.5140    8.8310    0.0000 N   0  0
    6.8920   10.0010    0.0000 N   0  0
   12.2260    5.2310    0.0000 N   0  0
    9.5540    6.7340    0.0000 N   0  0
   13.2140    1.0410    0.0000 N   0  0
    6.7910    9.0060    0.0000 C   0  0  2  0  0  0
    7.6020    8.4210    0.0000 C   0  0  2  0  0  0
   11.3440    3.6890    0.0000 C   0  0
    5.8190    8.7980    0.0000 C   0  0
   12.2100    4.1890    0.0000 C   0  0  1  0  0  0
    8.6150    9.8260    0.0000 C   0  0  2  0  0  0
    8.6860    7.2310    0.0000 C   0  0  1  0  0  0
   10.4260    5.2380    0.0000 C   0  0  2  0  0  0
    5.9810   10.3990    0.0000 C   0  0
   10.4340    4.1960    0.0000 C   0  0
    5.3190    9.6570    0.0000 C   0  0
    7.8040   10.4110    0.0000 C   0  0
    9.1800    8.0930    0.0000 C   0  0
   11.3280    5.7580    0.0000 C   0  0
   13.0760    3.6890    0.0000 C   0  0
   11.3440    2.6890    0.0000 C   0  0
    9.5270   10.2360    0.0000 C   0  0
    9.5580    5.7340    0.0000 C   0  0
   12.2100    2.1890    0.0000 C   0  0
   13.0760    2.6890    0.0000 C   0  0
    8.4820    6.2520    0.0000 C   0  0
   13.0970    5.7210    0.0000 C   0  0
   12.2260    1.1480    0.0000 C   0  0
   10.4340    2.1820    0.0000 C   0  0
   13.6940    1.9110    0.0000 C   0  0
    9.6280   11.2310    0.0000 C   0  0
   11.3280    0.6200    0.0000 C   0  0
   10.4260    1.1410    0.0000 C   0  0
   10.5400   11.6420    0.0000 C   0  0
    8.8160   11.8160    0.0000 C   0  0
   10.6400   12.6370    0.0000 C   0  0
    8.9170   12.8110    0.0000 C   0  0
    9.8290   13.2210    0.0000 C   0  0
    0.2270    7.0410    0.0000 H   0  0
    0.0000    6.1940    0.0000 H   0  0
    0.8470    5.9680    0.0000 H   0  0
    2.8060    7.1940    0.0000 H   0  0
 12  1  1  1
  1 17  1  0
 12  2  1  6
  3 22  2  0
  4 23  2  0
  5 28  2  0
  6 12  1  0
  6 16  1  0
  6 23  1  0
  7 11  1  0
  7 19  1  0
  7 22  1  0
  8 15  1  0
  8 24  1  0
  8 32  1  0
 17  9  1  6
  9 28  1  0
 10 33  1  0
 10 35  1  0
 11 12  1  0
 11 14  1  6
 13 15  1  0
 13 20  1  0
 13 26  1  0
 14 21  1  0
 15 25  1  6
 16 22  1  0
 16 27  1  6
 17 23  1  0
 17 31  1  1
 18 20  1  0
 18 24  1  0
 18 28  1  1
 19 21  1  0
 25 30  1  0
 26 29  2  0
 26 34  1  0
 27 36  1  0
 29 30  1  0
 29 33  1  0
 30 35  2  0
 33 37  2  0
 34 38  2  0
 36 39  2  0
 36 40  1  0
 37 38  1  0
 39 41  1  0
 40 42  2  0
 41 43  2  0
 42 43  1  0
M  END
> <Source>
Internal

> <Source_Id>
36198

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihydroergotoxine"

> <Canonical_Smiles>
CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O

> <MMDid>
40317

> <Molecular_Formula>
C33H41N5O5

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.34207

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    3.1760    0.7320    0.0000 Bi  0  0
    4.0420    1.2320    0.0000 O   0  0
    3.1760   -0.2680    0.0000 O   0  0
    4.0420   -1.7680    0.0000 O   0  0
    4.9080   -0.2680    0.0000 C   0  0
    4.9080    0.7320    0.0000 C   0  0
    5.8020   -0.8030    0.0000 C   0  0
    5.8020    1.2660    0.0000 C   0  0
    4.0420   -0.7680    0.0000 C   0  0
    6.7080   -0.2890    0.0000 C   0  0
    6.7080    0.7520    0.0000 C   0  0
    2.0000    0.6950    0.0000 H   0  0
    2.6200    1.7680    0.0000 H   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  9  1  0
  4  9  2  0
  5  6  2  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  7 10  2  0
  8 11  2  0
 10 11  1  0
M  END
> <Source>
Internal

> <Source_Id>
36200

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Bismuth Subsalicylate"

> <Canonical_Smiles>
O=C1O[Bi]Oc2ccccc12

> <MMDid>
40318

> <Molecular_Formula>
C7H6BiO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
1

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.027728

$$$$

  SciTegic01210911002D

 27 14  0  0  0  0            999 V2000
    0.5370    1.6200    0.0000 O   0  0
    2.2690    4.6200    0.0000 O   0  5
    2.2690    1.6200    0.0000 N   0  0
    1.4030    3.1200    0.0000 N   0  0
    4.0810    1.8150    0.0000 N   0  0
    4.0810    3.4250    0.0000 N   0  0
    3.1350    2.1200    0.0000 C   0  0
    3.1350    3.1200    0.0000 C   0  0
    1.4030    2.1200    0.0000 C   0  0
    2.2690    3.6200    0.0000 C   0  0
    2.2690    0.6200    0.0000 C   0  0
    0.5370    3.6200    0.0000 C   0  0
    4.6650    2.6200    0.0000 C   0  0
    2.2440    8.9960    0.0000 H   0  0
    3.0410    8.9960    0.0000 H   0  0
    1.2200    6.9840    0.0000 H   0  0
    0.3730    7.2110    0.0000 H   0  0
    0.6000    8.0570    0.0000 H   0  0
    0.7400    8.5770    0.0000 H   0  0
    0.9660    9.4240    0.0000 H   0  0
    1.8130    9.1970    0.0000 H   0  0
    2.8130    7.4650    0.0000 H   0  0
    2.5860    6.6180    0.0000 H   0  0
    1.7400    6.8450    0.0000 H   0  0
    3.9070    7.5460    0.0000 H   0  0
    3.1100    7.5460    0.0000 H   0  0
    4.9110    8.2110    0.0000 H   0  0
  1  9  2  0
  2 10  1  0
  3  7  1  0
  3  9  1  0
  3 11  1  0
  4  9  1  0
  4 10  1  0
  4 12  1  0
  5  7  2  0
  5 13  1  0
  6  8  1  0
  6 13  2  0
  7  8  1  0
  8 10  2  0
M  CHG  1   2  -1
M  END
> <Source>
Internal

> <Source_Id>
36203

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Oxtriphylline"

> <Canonical_Smiles>
CN1C(=O)N(C)C2=NC=NC2=C1[O-]

> <MMDid>
40319

> <Molecular_Formula>
C7H21N4O2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
207.275452

$$$$

  SciTegic01210911002D

 32 32  0  0  1  0            999 V2000
    7.1430    2.5300    0.0000 O   0  0
    6.5460    0.2620    0.0000 O   0  0
    7.2790    1.8320    0.0000 O   0  0
    9.1230    6.4850    0.0000 O   0  0
    9.5080    4.7960    0.0000 O   0  0
    4.5590    3.1540    0.0000 N   0  0
    5.4600    2.7200    0.0000 N   0  0
    7.5580    4.3510    0.0000 N   0  0
    5.5540    1.6820    0.0000 C   0  0  1  0  0  0
    6.5830    4.1280    0.0000 C   0  0  1  0  0  0
    3.6890    2.5800    0.0000 C   0  0
    4.3360    4.1280    0.0000 C   0  0
    4.6980    1.0890    0.0000 C   0  0
    5.9600    4.9100    0.0000 C   0  0
    3.7590    1.5410    0.0000 C   0  0
    4.9600    4.9100    0.0000 C   0  0
    6.3610    3.1540    0.0000 C   0  0
    7.8530    5.3060    0.0000 C   0  0  1  0  0  0
    6.4600    1.2590    0.0000 C   0  0
    7.1730    6.0400    0.0000 C   0  0
    7.4680    6.9950    0.0000 C   0  0
    8.8280    5.5290    0.0000 C   0  0
    6.7870    7.7280    0.0000 C   0  0
    5.8120    7.5060    0.0000 C   0  0
    7.0820    8.6840    0.0000 C   0  0
   10.0980    6.7070    0.0000 C   0  0
    5.1320    8.2390    0.0000 C   0  0
    6.4020    9.4170    0.0000 C   0  0
   10.3920    7.6630    0.0000 C   0  0
    5.4270    9.1940    0.0000 C   0  0
    0.0000    5.0630    0.0000 H   0  0
    1.0740    5.0630    0.0000 H   0  0
  1 17  2  0
  2 19  1  0
  3 19  2  0
  4 22  1  0
  4 26  1  0
  5 22  2  0
  6  7  1  0
  6 11  1  0
  6 12  1  0
  7  9  1  0
  7 17  1  0
 10  8  1  6
  8 18  1  0
  9 13  1  0
  9 19  1  6
 10 14  1  0
 10 17  1  0
 11 15  1  0
 12 16  1  0
 13 15  1  0
 14 16  1  0
 18 20  1  1
 18 22  1  0
 20 21  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 25 28  2  0
 26 29  1  0
 27 30  2  0
 28 30  1  0
M  END
> <Source>
Internal

> <Source_Id>
36212

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Cilazapril"

> <Canonical_Smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O

> <MMDid>
40320

> <Molecular_Formula>
C22H33N3O5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.257672

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    5.6350    3.6200    0.0000 S   0  0
    5.6350    4.6200    0.0000 O   0  0
    4.6350    3.6200    0.0000 O   0  0
    6.6350    3.6200    0.0000 O   0  5
    5.6350    2.6200    0.0000 C   0  0
    4.7690    2.1200    0.0000 C   0  0
    6.5010    2.1200    0.0000 C   0  0
    4.7690    1.1200    0.0000 C   0  0
    6.5010    1.1200    0.0000 C   0  0
    5.6350    0.6200    0.0000 C   0  0
    3.9030    2.6200    0.0000 C   0  0
    3.0370    2.1200    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  6 11  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 12  2  0
M  CHG  1   4  -1
M  END
> <Source>
Internal

> <Source_Id>
36213

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Polystyrene sulfonate"

> <Canonical_Smiles>
[O-]S(=O)(=O)c1ccccc1C=C

> <MMDid>
40321

> <Molecular_Formula>
C8H7O3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
183.011042

$$$$

  SciTegic01210911002D

 10  5  0  0  0  0            999 V2000
    3.1760   -0.0180    0.0000 Al  0  0
    4.0420    0.4820    0.0000 O   0  0
    4.9080   -1.0180    0.0000 O   0  0
    6.6400   -0.0180    0.0000 N   0  0
    5.7740    0.4820    0.0000 C   0  0
    4.9080   -0.0180    0.0000 C   0  0
    2.0000   -0.0550    0.0000 H   0  0
    2.6200    1.0180    0.0000 H   0  0
    2.5560   -1.0180    0.0000 H   0  0
    3.7960   -1.0180    0.0000 H   0  0
  1  2  1  0
  2  6  1  0
  3  6  2  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
Internal

> <Source_Id>
36223

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Dihydroxyaluminium"

> <Canonical_Smiles>
NCC(=O)O[Al]

> <MMDid>
40322

> <Molecular_Formula>
C2H8AlNO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
109.06834244

$$$$

  SciTegic01210911002D

 26 30  0  0  1  0            999 V2000
    7.4830    3.3650    0.0000 S   0  0
    9.1780    0.4300    0.0000 S   0  0
    0.0000    0.8480    0.0000 O   0  0
    6.1800    1.1740    0.0000 O   0  0
    6.6280    2.8470    0.0000 O   0  0
    7.5940    0.6560    0.0000 O   0  0
    2.2550    3.7960    0.0000 N   0  3
    2.7320    1.8480    0.0000 C   0  0  2  0  0  0
    2.9910    2.8140    0.0000 C   0  0  1  0  0  0
    1.0000    0.8480    0.0000 C   0  0  1  0  0  0
    0.5000    1.7140    0.0000 C   0  0  2  0  0  0
    4.4370    0.8030    0.0000 C   0  0
    4.8560    2.3660    0.0000 C   0  0
    5.2140    1.4320    0.0000 C   0  0
    2.3590    4.7910    0.0000 C   0  0
    1.3410    4.2030    0.0000 C   0  0
    6.8870    1.8810    0.0000 C   0  0
    7.8530    1.6220    0.0000 C   0  0
    8.1120    2.5880    0.0000 C   0  0
    8.8190    1.3630    0.0000 C   0  0
    9.0460    2.9460    0.0000 C   0  0
    9.5960    1.9920    0.0000 C   0  0
    8.9930    3.9450    0.0000 C   0  0
   10.4350    1.4480    0.0000 C   0  0
    8.0270    4.2040    0.0000 C   0  0
   10.1760    0.4820    0.0000 C   0  0
  1 19  1  0
  1 25  1  0
  2 20  1  0
  2 26  1  0
 10  3  1  6
 11  3  1  6
  4 14  1  0
  4 17  1  0
  5 17  2  0
  6 18  1  0
  7  8  1  0
  7  9  1  0
  7 15  1  0
  7 16  1  0
  8 10  1  0
  8 12  1  1
  9 11  1  0
  9 13  1  6
 10 11  1  0
 12 14  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
M  CHG  1   7   1
M  END
> <Source>
Internal

> <Source_Id>
36227

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tiotropium"

> <Canonical_Smiles>
C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5

> <MMDid>
40323

> <Molecular_Formula>
C19H22NO4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
392.099575

$$$$

  SciTegic01210911002D

 47 49  0  0  1  0            999 V2000
   12.2710    6.0000    0.0000 I   0  0
    8.8070    6.0000    0.0000 I   0  0
    4.0010    8.5000    0.0000 I   0  0
    0.5370    8.5000    0.0000 I   0  0
   12.2710   10.0000    0.0000 I   0  0
   14.0030    7.0000    0.0000 I   0  0
    4.0010   12.5000    0.0000 I   0  0
   10.5390    7.0000    0.0000 O   0  0
    2.2690    9.5000    0.0000 O   0  0
    8.8070    1.0000    0.0000 O   0  5
   10.5390    1.0000    0.0000 O   0  0
    0.5370    3.5000    0.0000 O   0  5
    2.2690    3.5000    0.0000 O   0  0
   14.0030    9.0000    0.0000 O   0  0
    5.7330   11.5000    0.0000 O   0  0
    8.8070    3.0000    0.0000 N   0  0
    0.5370    5.5000    0.0000 N   0  0
   10.5390    3.0000    0.0000 C   0  0
    2.2690    5.5000    0.0000 C   0  0
    9.6730    2.5000    0.0000 C   0  0  1  0  0  0
   10.5390    4.0000    0.0000 C   0  0
    1.4030    5.0000    0.0000 C   0  0  1  0  0  0
    2.2690    6.5000    0.0000 C   0  0
    9.6730    4.5000    0.0000 C   0  0
   11.4050    4.5000    0.0000 C   0  0
    1.4030    7.0000    0.0000 C   0  0
    3.1350    7.0000    0.0000 C   0  0
   10.5390    6.0000    0.0000 C   0  0
   11.4050    5.5000    0.0000 C   0  0
    9.6730    5.5000    0.0000 C   0  0
    2.2690    8.5000    0.0000 C   0  0
    3.1350    8.0000    0.0000 C   0  0
    1.4030    8.0000    0.0000 C   0  0
    9.6730    1.5000    0.0000 C   0  0
    1.4030    4.0000    0.0000 C   0  0
   11.4050    7.5000    0.0000 C   0  0
    3.1350   10.0000    0.0000 C   0  0
   12.2710    7.0000    0.0000 C   0  0
   11.4050    8.5000    0.0000 C   0  0
    3.1350   11.0000    0.0000 C   0  0
    4.0010    9.5000    0.0000 C   0  0
   12.2710    9.0000    0.0000 C   0  0
   13.1370    7.5000    0.0000 C   0  0
    4.0010   11.5000    0.0000 C   0  0
    4.8670   10.0000    0.0000 C   0  0
   13.1370    8.5000    0.0000 C   0  0
    4.8670   11.0000    0.0000 C   0  0
  1 29  1  0
  2 30  1  0
  3 32  1  0
  4 33  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 28  1  0
  8 36  1  0
  9 31  1  0
  9 37  1  0
 10 34  1  0
 11 34  2  0
 12 35  1  0
 13 35  2  0
 14 46  1  0
 15 47  1  0
 20 16  1  1
 22 17  1  1
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 34  1  0
 21 24  2  0
 21 25  1  0
 22 35  1  0
 23 26  2  0
 23 27  1  0
 24 30  1  0
 25 29  2  0
 26 33  1  0
 27 32  2  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 31 33  2  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
 38 43  1  0
 39 42  2  0
 40 44  1  0
 41 45  2  0
 42 46  1  0
 43 46  2  0
 44 47  2  0
 45 47  1  0
M  CHG  2  10  -1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
36241

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Liotrix"

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].N[C@@H](Cc3cc(I)c(Oc4cc(I)c(O)c(I)c4)c(I)c3)C(=O)[O-]

> <MMDid>
40324

> <Molecular_Formula>
C30H21I7N2O8

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
7

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
1425.459971

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
    6.4320    2.4200    0.0000 S   0  0
    2.3040   -3.0680    0.0000 O   0  0
    3.8140   -3.9160    0.0000 O   0  0
    6.4280    3.4200    0.0000 O   0  0
    5.4320    2.4160    0.0000 O   0  0
    7.4320    2.4240    0.0000 O   0  5
    4.6880   -1.6500    0.0000 C   0  0  2  0  0  0
    4.6880   -0.6500    0.0000 C   0  0  2  0  0  0
    3.7940   -2.1840    0.0000 C   0  0  2  0  0  0
    3.7940   -0.1150    0.0000 C   0  0
    5.5540   -2.1500    0.0000 C   0  0
    2.8880   -1.6700    0.0000 C   0  0
    2.8880   -0.6290    0.0000 C   0  0
    5.5540   -0.1500    0.0000 C   0  0
    6.4200   -1.6500    0.0000 C   0  0
    4.6880    0.3500    0.0000 C   0  0
    6.4200   -0.6500    0.0000 C   0  0
    4.3040   -3.0440    0.0000 C   0  0
    3.3040   -3.0560    0.0000 C   0  0
    5.5380    0.8920    0.0000 C   0  0
    7.3300   -0.1430    0.0000 C   0  0
    6.4360    1.4200    0.0000 C   0  0
    7.3380    0.8990    0.0000 C   0  0
    8.2060    1.3950    0.0000 C   0  0
    8.2100    2.3950    0.0000 C   0  0
    9.0700    0.8920    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  6  1  0
  1 22  1  0
  2 19  1  0
  3 19  2  0
  7  8  1  0
  7  9  1  0
  7 11  1  1
  8 10  1  6
  8 14  1  0
  8 16  1  1
  9 12  1  0
  9 18  1  1
  9 19  1  6
 10 13  1  0
 11 15  1  0
 12 13  1  0
 14 17  2  0
 14 20  1  0
 15 17  1  0
 17 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  CHG  1   6  -1
M  END
> <Source>
Internal

> <Source_Id>
36278

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"ecabet sodium"

> <Canonical_Smiles>
CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)[O-])C(=O)O

> <MMDid>
40325

> <Molecular_Formula>
C20H27O5S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
379.157372

$$$$

  SciTegic01210911002D

 16  9  0  0  0  0            999 V2000
    0.8660    0.0000    0.0000 Cl  0  3
    0.8660    5.0000    0.0000 Cl  0  3
    4.5980    5.0000    0.0000 Cl  0  3
    4.5980    2.5000    0.0000 Cl  0  3
    1.7320    0.5000    0.0000 O   0  5
    1.7320    5.5000    0.0000 O   0  5
    5.4640    5.5000    0.0000 O   0  5
    5.4640    3.0000    0.0000 O   0  5
    0.0000    0.5000    0.0000 O   0  5
    0.0000    5.5000    0.0000 O   0  5
    3.7320    5.5000    0.0000 O   0  5
    3.7320    3.0000    0.0000 O   0  5
    1.3660    2.5000    0.0000 O   0  0
    0.3660    2.5000    0.0000 O   0  0
    5.1350    0.3100    0.0000 H   0  0
    4.0610    0.3100    0.0000 H   0  0
  1  5  1  0
  1  9  1  0
  2  6  1  0
  2 10  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 12  1  0
 13 14  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   6  -1   7  -1   8  -1
M  CHG  4   9  -1  10  -1  11  -1  12  -1
M  END
> <Source>
Internal

> <Source_Id>
36281

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"WF10"

> <Canonical_Smiles>
[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].O=O

> <MMDid>
40326

> <Molecular_Formula>
Cl4H2O10

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
303.85366484

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
   -2.6240   -0.1520    0.0000 Sb  0  0
   -1.8970   -0.1520    0.0000 O   0  0
   -3.3550   -0.1520    0.0000 O   0  0
   -3.7140    0.4790    0.0000 O   0  0
   -3.7170   -0.7830    0.0000 O   0  0
   -2.2620   -0.7830    0.0000 O   0  0
   -1.1660   -0.1520    0.0000 Sb  0  0
   -4.0790   -0.1520    0.0000 C   0  0
   -4.4450    0.4790    0.0000 C   0  0
   -4.4520   -0.7830    0.0000 C   0  0
   -0.0480   -0.1380    0.0000 O   0  0
    0.3140    0.4860    0.0000 O   0  0
    0.3210   -0.7720    0.0000 O   0  0
   -1.5310    0.4830    0.0000 O   0  5
   -4.0760    1.1100    0.0000 C   0  0
   -4.0900   -1.4100    0.0000 C   0  0
    0.6830   -0.1410    0.0000 C   0  0
    1.0450    0.4860    0.0000 C   0  0
    1.0450   -0.7720    0.0000 C   0  0
   -4.4380    1.7380    0.0000 C   0  0
   -3.3480    1.1100    0.0000 O   0  0
   -3.3590   -1.4100    0.0000 O   0  0
   -4.4930   -2.1210    0.0000 O   0  5
    0.6790    1.1170    0.0000 C   0  0
    0.6830   -1.4030    0.0000 C   0  0
   -4.0690    2.3660    0.0000 O   0  0
    1.0410    1.7450    0.0000 C   0  0
   -0.0520    1.1210    0.0000 O   0  0
   -0.0410   -1.4030    0.0000 O   0  0
    1.0070   -2.1140    0.0000 O   0  5
    0.6760    2.3720    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 17 18  1  0
 17 19  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
 27 31  1  0
M  CHG  3  14  -1  23  -1  30  -1
M  END
> <Source>
Internal

> <Source_Id>
36283

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Sodium stibogluconate"

> <Canonical_Smiles>
OCC(O)C1O[Sb]2(O)(O[Sb]34([O-])OC(C(O)CO)C(O3)C(O4)C(=O)[O-])OC1C(O2)C(=O)[O-]

> <MMDid>
40327

> <Molecular_Formula>
C12H17O17Sb2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-3

> <accurate_mass>
674.852569

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    7.7950    2.3660    0.0000 P   0  0
    6.2950    1.5000    0.0000 P   0  0
    8.7950    2.3660    0.0000 O   0  0
    5.7950    0.6340    0.0000 O   0  0
    7.7950    1.3660    0.0000 O   0  0
    7.1610    1.0000    0.0000 O   0  0
    7.7950    3.3660    0.0000 O   0  5
    5.4290    2.0000    0.0000 O   0  5
    6.2950    3.2320    0.0000 N   0  0
    5.2950    3.2320    0.0000 C   0  0
    4.8610    2.3310    0.0000 C   0  0
    4.8610    4.1330    0.0000 C   0  0
    3.8860    2.1090    0.0000 C   0  0
    3.8860    4.3560    0.0000 C   0  0
    3.1040    2.7320    0.0000 C   0  0
    3.1040    3.7320    0.0000 C   0  0
    6.7950    2.3660    0.0000 C   0  0
  1  3  1  0
  1  5  2  0
  1  7  1  0
  1 17  1  0
  2  4  1  0
  2  6  2  0
  2  8  1  0
  2 17  1  0
  9 10  1  0
  9 17  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
M  CHG  2   7  -1   8  -1
M  END
> <Source>
Internal

> <Source_Id>
36289

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Incadronate"

> <Canonical_Smiles>
OP(=O)([O-])C(NC1CCCCCC1)P(=O)(O)[O-]

> <MMDid>
40328

> <Molecular_Formula>
C8H17NO6P2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
285.052015

$$$$

  SciTegic01210911002D

 43 48  0  0  1  0            999 V2000
    8.9750    6.3420    0.0000 O   0  0
    2.3250    2.0350    0.0000 O   0  0
    7.3290    6.8800    0.0000 O   0  0
    3.1850    0.5320    0.0000 O   0  0
   10.2480    4.5870    0.0000 N   0  3
    2.3410    4.1260    0.0000 N   0  0
    7.7180    4.0870    0.0000 C   0  0  2  0  0  0
    7.7180    5.0870    0.0000 C   0  0  1  0  0  0
    6.8520    3.5870    0.0000 C   0  0  1  0  0  0
    5.9860    4.0870    0.0000 C   0  0  1  0  0  0
    5.0760    3.5800    0.0000 C   0  0  2  0  0  0
    9.2480    4.5870    0.0000 C   0  0  2  0  0  0
    8.6640    5.3920    0.0000 C   0  0  2  0  0  0
    8.6640    3.7820    0.0000 C   0  0
    5.0680    2.5390    0.0000 C   0  0  1  0  0  0
    6.8520    5.5870    0.0000 C   0  0
    5.9860    5.0870    0.0000 C   0  0
    6.8680    2.5460    0.0000 C   0  0
    5.9700    2.0180    0.0000 C   0  0
    4.1490    4.1440    0.0000 C   0  0
    7.7180    6.0870    0.0000 C   0  0
    4.1330    1.9890    0.0000 C   0  0
    3.2010    3.6160    0.0000 C   0  0  1  0  0  0
    5.0840    4.5800    0.0000 C   0  0
    3.1930    2.5310    0.0000 C   0  0  1  0  0  0
   11.1140    4.0870    0.0000 C   0  0
   10.2480    5.5870    0.0000 C   0  0
    9.7480    3.7210    0.0000 C   0  0
   11.9800    4.5870    0.0000 C   0  0
   11.1140    6.0870    0.0000 C   0  0
   11.9800    5.5870    0.0000 C   0  0
    2.3530    5.1260    0.0000 C   0  0
    1.4700    3.6360    0.0000 C   0  0
    8.3070    7.0870    0.0000 C   0  0
   10.2480    2.8550    0.0000 C   0  0
    1.4930    5.6360    0.0000 C   0  0
    0.6090    4.1460    0.0000 C   0  0
    0.6210    5.1460    0.0000 C   0  0
    8.6180    8.0370    0.0000 C   0  0
    2.3210    1.0350    0.0000 C   0  0
    9.7480    1.9890    0.0000 C   0  0
    7.9500    8.7820    0.0000 C   0  0
    1.4530    0.5380    0.0000 C   0  0
 13  1  1  1
  1 34  1  0
 25  2  1  6
  2 40  1  0
  3 34  2  0
  4 40  2  0
  5 12  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
 23  6  1  1
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7  9  1  0
  7 14  1  1
  8 13  1  0
  8 16  1  6
  8 21  1  1
  9 10  1  0
  9 18  1  6
 10 11  1  0
 10 17  1  1
 11 15  1  0
 11 20  1  6
 11 24  1  1
 12 13  1  0
 12 14  1  1
 15 19  1  1
 15 22  1  0
 16 17  1  0
 18 19  1  0
 20 23  1  0
 22 25  1  0
 23 25  1  0
 26 29  1  0
 27 30  1  0
 28 35  1  0
 29 31  1  0
 30 31  1  0
 32 36  1  0
 33 37  1  0
 34 39  1  0
 35 41  2  0
 36 38  1  0
 37 38  1  0
 39 42  1  0
 40 43  1  0
M  CHG  1   5   1
M  END
> <Source>
Internal

> <Source_Id>
36311

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Rapacuronium"

> <Canonical_Smiles>
CCC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCCCC5)[N+]6(CC=C)CCCCC6

> <MMDid>
40329

> <Molecular_Formula>
C37H61N2O4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
597.463682

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
   10.7860   -4.9380    0.0000 O   0  0
    2.4930   -0.3730    0.0000 O   0  0
    7.9220    4.9750    0.0000 O   0  0
    3.5420    1.0060    0.0000 O   0  0
    6.5270    3.9490    0.0000 O   0  0
    7.3860   -1.2860    0.0000 N   0  5
    8.7800    0.0130    0.0000 N   0  0
   10.2350   -1.2860    0.0000 N   0  5
    8.8110   -2.5840    0.0000 N   0  0
    6.8470   -0.5570    0.0000 C   0  0
    8.0190    0.6150    0.0000 C   0  0
    6.8470   -2.0140    0.0000 C   0  0
    9.5720    0.6470    0.0000 C   0  0
    8.0510   -3.1860    0.0000 C   0  0
   10.7740   -0.5250    0.0000 C   0  0
   10.8050   -1.9820    0.0000 C   0  0
    9.5720   -3.1540    0.0000 C   0  0
    7.1010    0.3610    0.0000 C   0  0
    5.9300   -0.8110    0.0000 C   0  0
    8.3050    1.5330    0.0000 C   0  0
    7.1330   -2.9000    0.0000 C   0  0
   10.4890    0.3610    0.0000 C   0  0
    5.9300   -1.7600    0.0000 C   0  0
    9.2540    1.5330    0.0000 C   0  0
   10.5210   -2.9000    0.0000 C   0  0
   11.6930   -1.7280    0.0000 C   0  0
    8.3370   -4.0720    0.0000 C   0  0
   11.6930   -0.7790    0.0000 C   0  0
    9.2860   -4.0720    0.0000 C   0  0
    5.1340   -0.2050    0.0000 C   0  0
    7.7120    2.3380    0.0000 C   0  0
    5.1340   -2.3660    0.0000 C   0  0
    9.8300    2.3500    0.0000 C   0  0
   12.4910   -2.3300    0.0000 C   0  0
    7.7480   -4.8800    0.0000 C   0  0
   12.4880   -0.1730    0.0000 C   0  0
    9.7860   -4.9380    0.0000 C   0  0
    4.2120   -0.5920    0.0000 C   0  0
    8.1130    3.2540    0.0000 C   0  0
   13.4110   -0.5600    0.0000 C   0  0
    3.4160    0.0140    0.0000 C   0  0
    7.5200    4.0590    0.0000 C   0  0
  1 37  2  0
  2 41  1  0
  3 42  1  0
  4 41  2  0
  5 42  2  0
  6 10  1  0
  6 12  1  0
  7 11  2  0
  7 13  1  0
  8 15  1  0
  8 16  1  0
  9 14  2  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 18  1  0
 11 20  1  0
 12 21  2  0
 12 23  1  0
 13 22  2  0
 13 24  1  0
 14 21  1  0
 14 27  1  0
 15 22  1  0
 15 28  2  0
 16 25  1  0
 16 26  2  0
 17 25  2  0
 17 29  1  0
 19 23  2  0
 19 30  1  0
 20 24  2  0
 20 31  1  0
 23 32  1  0
 24 33  1  0
 26 28  1  0
 26 34  1  0
 27 29  2  0
 27 35  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
 36 40  2  0
 38 41  1  0
 39 42  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source>
Internal

> <Source_Id>
36318

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Clorocruoro Hem"

> <Canonical_Smiles>
CC1=C(C=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)C(=C5CCC(=O)O)C)c(CCC(=O)O)c4C)c(C=C)c3C

> <MMDid>
40330

> <Molecular_Formula>
C33H30N4O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
562.220523

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    6.5950    2.1100    0.0000 S   0  5
    6.0130    1.0940    0.0000 S   0  5
    5.2010    2.9150    0.0000 S   0  5
    4.6120    1.9020    0.0000 S   0  5
    3.8890    4.5130    0.0000 P   0  0
    2.5060    2.1570    0.0000 P   0  0
    6.8040    5.0820    0.0000 O   0  0
    3.4860   -0.6240    0.0000 O   0  0
    4.3950    5.3750    0.0000 O   0  0
    2.0000    1.2940    0.0000 O   0  0
   10.3900    2.0040    0.0000 O   0  0
    8.1020   -2.2480    0.0000 O   0  0
    2.8890    4.5200    0.0000 O   0  0
    2.0120    3.0260    0.0000 O   0  0
    4.1410    3.5450    0.0000 O   0  5
    3.2080    1.4450    0.0000 O   0  5
    4.8530    4.2470    0.0000 O   0  5
    3.4740    2.4090    0.0000 O   0  5
    8.5640    3.0470    0.0000 N   0  0
    6.2380   -1.1380    0.0000 N   0  0
    8.5640    5.1170    0.0000 N   0  0
    4.3790   -2.2300    0.0000 N   0  0
   10.4010    5.1600    0.0000 N   0  0
    5.3100   -3.9020    0.0000 N   0  0
   11.3450    3.5390    0.0000 N   0  0
    7.2640   -3.8950    0.0000 N   0  0
   12.2090    5.1280    0.0000 N   0  0
    6.2930   -5.4680    0.0000 N   0  0
    7.6700    3.5820    0.0000 C   0  0
    5.2860   -0.6170    0.0000 C   0  0
    7.6700    4.5820    0.0000 C   0  0
    4.3880   -1.1450    0.0000 C   0  0
    6.8040    3.0820    0.0000 C   0  0
    5.2700    0.4240    0.0000 C   0  0
    5.9380    3.5820    0.0000 C   0  0
    4.4040    0.9240    0.0000 C   0  0
    5.9380    4.5820    0.0000 C   0  0
    3.4940    0.4180    0.0000 C   0  0
    5.4440    5.4520    0.0000 C   0  0
    2.4940    0.4250    0.0000 C   0  0
    9.4700    3.5610    0.0000 C   0  0
    6.2540   -2.2230    0.0000 C   0  0
    9.4700    4.6030    0.0000 C   0  0
    5.3190   -2.7720    0.0000 C   0  0
   10.4010    3.0040    0.0000 C   0  0
    7.2460   -2.7650    0.0000 C   0  0
   11.3450    4.6240    0.0000 C   0  0
    6.2890   -4.4680    0.0000 C   0  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5  9  1  0
  5 13  2  0
  5 15  1  0
  5 17  1  0
  6 10  1  0
  6 14  2  0
  6 16  1  0
  6 18  1  0
  7 31  1  0
  7 37  1  0
  8 32  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 45  2  0
 12 46  2  0
 19 29  1  0
 19 41  1  0
 20 30  1  0
 20 42  1  0
 21 31  1  0
 21 43  1  0
 22 32  1  0
 22 44  1  0
 23 43  1  0
 23 47  1  0
 24 44  1  0
 24 48  1  0
 25 45  1  0
 25 47  2  0
 26 46  1  0
 26 48  2  0
 27 47  1  0
 28 48  1  0
 29 31  1  0
 29 33  1  0
 30 32  1  0
 30 34  1  0
 33 35  2  0
 34 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 41 43  2  0
 41 45  1  0
 42 44  2  0
 42 46  1  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1  15  -1  16  -1  17  -1  18  -1
M  END
> <Source>
Internal

> <Source_Id>
36426

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"bis(molybdopterin)tungsten cofactor"

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NC3OC(COP(=O)([O-])[O-])C(=C([S-])C3N2)[S-])N1.NC4=NC(=O)C5=C(NC6OC(COP(=O)([O-])[O-])C(=C([S-])C6N5)[S-])N4

> <MMDid>
40331

> <Molecular_Formula>
C20H20N10O12P2S4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-8

> <accurate_mass>
781.957636

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    6.8580    2.0680    0.0000 O   0  3
    2.4000    2.1540    0.0000 O   0  0
    3.7230    3.2720    0.0000 O   0  0
    6.8740   -0.9730    0.0000 N   0  5
    5.9920    0.5680    0.0000 N   0  0
    7.7240    0.5680    0.0000 N   0  5
    6.3230   -0.8260    0.0000 N   0  0
    5.9760   -1.5010    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.0820    0.0610    0.0000 C   0  0
    8.2580   -0.3260    0.0000 C   0  0
    5.9920    1.5680    0.0000 C   0  0
    7.7240    1.5680    0.0000 C   0  0
    5.1480    0.2450    0.0000 C   0  0
    5.0740   -0.9800    0.0000 C   0  0
    6.7920   -1.5650    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.9640   -3.2650    0.0000 C   0  0
    4.4950    0.8640    0.0000 C   0  0
    5.0080    1.7140    0.0000 C   0  0
    8.9810    0.3770    0.0000 C   0  0
    7.7890   -1.3980    0.0000 C   0  0
    5.0580   -1.8860    0.0000 C   0  0
    8.7080    1.3480    0.0000 C   0  0
    4.9710    1.2290    0.0000 C   0  0
    7.2880   -0.5650    0.0000 C   0  0
    6.4460   -2.5030    0.0000 C   0  0
    4.5820    2.6190    0.0000 C   0  0
    9.9470    0.1180    0.0000 C   0  0
    3.4960    0.8190    0.0000 C   0  0
    9.3950    2.0740    0.0000 C   0  0
    4.0300    1.5670    0.0000 C   0  0
    7.0860   -3.2720    0.0000 C   0  0
    5.3130   -2.6990    0.0000 C   0  0
    3.0340   -0.0680    0.0000 C   0  0
   10.3680    1.8410    0.0000 C   0  0
    3.3840    2.3310    0.0000 C   0  0
  1 12  2  0
  1 13  1  0
  2 37  1  0
  3 37  2  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  5 12  1  0
  6 11  1  0
  6 13  1  0
  7 16  1  0
  7 18  2  0
  8 15  2  0
  8 17  1  0
  9 14  1  0
  9 23  2  0
 10 15  1  0
 10 19  1  0
 11 21  2  0
 11 22  1  0
 12 20  1  0
 13 24  2  0
 14 17  2  3
 14 25  1  0
 16 22  2  0
 16 27  1  0
 17 26  1  0
 18 23  1  0
 19 20  2  0
 19 30  1  0
 20 28  1  0
 21 24  1  0
 21 29  1  0
 24 31  1  0
 25 32  1  0
 27 33  1  0
 27 34  2  0
 30 35  2  0
 31 36  2  0
 32 37  1  0
M  CHG  3   1   1   4  -1   6  -1
M  END
> <Source>
Internal

> <Source_Id>
38607

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Verdoheme"

> <Canonical_Smiles>
CC(=C)c1nccc2[n-]c(cc3nc([o+]c4[n-]c(c1)c(c4C=C)C)c(c3C=C)C)C(=C2CCC(=O)O)C

> <MMDid>
40332

> <Molecular_Formula>
C30H29N4O3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
493.223417

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    4.9110   -2.3420    0.0000 O   0  0
    5.6030   -2.1560    0.0000 O   0  0
    4.4760    3.7670    0.0000 O   0  0
    2.9790    2.8950    0.0000 O   0  0
    4.1940   -0.7160    0.0000 N   0  0
    5.8120   -0.7160    0.0000 N   0  0
    4.5040    0.2350    0.0000 C   0  0
    5.5040    0.2350    0.0000 C   0  0
    3.2360   -1.1250    0.0000 C   0  0
    6.8470   -0.5920    0.0000 C   0  0
    3.9690    1.1280    0.0000 C   0  0
    3.1200   -2.1600    0.0000 C   0  0
    7.3310   -1.3210    0.0000 C   0  0
    6.0380    1.1280    0.0000 C   0  0
    3.9620   -2.7730    0.0000 C   0  0
    6.7740   -2.1640    0.0000 C   0  0
    4.4830    2.0350    0.0000 C   0  0
    5.5240    2.0350    0.0000 C   0  0
    2.1220   -2.5860    0.0000 C   0  0
    8.3830   -1.3690    0.0000 C   0  0
    3.8660   -3.8530    0.0000 C   0  0
    7.2290   -3.1130    0.0000 C   0  0
    2.0000   -3.6650    0.0000 C   0  0
    8.8600   -2.3070    0.0000 C   0  0
    2.8780   -4.3020    0.0000 C   0  0
    8.2790   -3.1860    0.0000 C   0  0
    3.9790    2.8990    0.0000 C   0  0
  1 15  2  0
  2 16  2  0
  3 27  1  0
  4 27  2  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 10  1  0
  7  8  2  0
  7 11  1  0
  8 14  1  0
  9 12  2  0
 10 13  2  0
 11 17  2  0
 12 15  1  0
 12 19  1  0
 13 16  1  0
 13 20  1  0
 14 18  2  0
 15 21  1  0
 16 22  1  0
 17 18  1  0
 17 27  1  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 22 26  2  0
 23 25  1  0
 24 26  1  0
M  END
> <Source>
Internal

> <Source_Id>
38611

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Salophen-10-carboxylate iron chelate"

> <Canonical_Smiles>
OC(=O)c1ccc(N\C=C/2\C=CC=CC2=O)c(N\C=C/3\C=CC=CC3=O)c1

> <MMDid>
40333

> <Molecular_Formula>
C21H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.111008

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    5.9500   -1.2080    0.0000 O   0  0
    5.2580   -1.0220    0.0000 O   0  0
    6.6660    0.4170    0.0000 N   0  0
    5.0480    0.4170    0.0000 N   0  0
    6.3570    1.3680    0.0000 C   0  0
    5.3570    1.3680    0.0000 C   0  0
    7.6240    0.0080    0.0000 C   0  0
    4.0140    0.5420    0.0000 C   0  0
    7.7410   -1.0270    0.0000 C   0  0
    3.5290   -0.1870    0.0000 C   0  0
    6.8980   -1.6390    0.0000 C   0  0
    4.0870   -1.0300    0.0000 C   0  0
    6.8910    2.2620    0.0000 C   0  0
    4.8220    2.2620    0.0000 C   0  0
    6.3780    3.1680    0.0000 C   0  0
    5.3360    3.1680    0.0000 C   0  0
    8.7380   -1.4530    0.0000 C   0  0
    2.4770   -0.2350    0.0000 C   0  0
    6.9950   -2.7200    0.0000 C   0  0
    3.6310   -1.9790    0.0000 C   0  0
    8.8600   -2.5310    0.0000 C   0  0
    2.0000   -1.1740    0.0000 C   0  0
    7.9820   -3.1680    0.0000 C   0  0
    2.5810   -2.0520    0.0000 C   0  0
  1 11  2  0
  2 12  2  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
  4  8  1  0
  5  6  2  0
  5 13  1  0
  6 14  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  9 17  1  0
 10 12  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 17 21  2  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
 21 23  1  0
 22 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
38612

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Salophen iron chelate"

> <Canonical_Smiles>
O=C1C=CC=C/C/1=C/Nc2ccccc2N\C=C/3\C=CC=CC3=O

> <MMDid>
40334

> <Molecular_Formula>
C20H16N2O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.121178

$$$$

  SciTegic01210911002D

 89 90  0  0  1  0            999 V2000
    9.1970    2.1200    0.0000 P   0  0
   16.9910    3.6200    0.0000 P   0  0
   11.7950    3.6200    0.0000 O   0  0
   12.6610    5.1200    0.0000 O   0  0
   15.2590    4.6200    0.0000 O   0  0
    9.1970    5.1200    0.0000 O   0  0
    9.1970    3.1200    0.0000 O   0  0
   15.2590    7.6200    0.0000 O   0  0
   13.5270    6.6200    0.0000 O   0  0
   16.9910    4.6200    0.0000 O   0  0
   11.7950    1.6200    0.0000 O   0  0
   12.6610    6.1200    0.0000 O   0  0
    6.5990    3.6200    0.0000 O   0  0
    8.1970    2.1200    0.0000 O   0  0
    9.1970    1.1200    0.0000 O   0  5
   10.1970    2.1200    0.0000 O   0  5
   17.8570    5.1200    0.0000 O   0  0
   17.9910    3.6200    0.0000 O   0  0
   16.9910    2.6200    0.0000 O   0  5
   15.9910    3.6200    0.0000 O   0  5
   19.5900    5.1200    0.0000 O   0  0
   10.9290    6.1200    0.0000 N   0  0
   16.9910    6.6200    0.0000 N   0  0
   10.9290    5.1200    0.0000 C   0  0  2  0  0  0
   10.0630    4.6200    0.0000 C   0  0  2  0  0  0
   10.0630    3.6200    0.0000 C   0  0  1  0  0  0
   11.7950    4.6200    0.0000 C   0  0  1  0  0  0
   10.9290    3.1200    0.0000 C   0  0  1  0  0  0
   14.3930    5.1200    0.0000 C   0  0  1  0  0  0
   15.2590    6.6200    0.0000 C   0  0  1  0  0  0
   14.3930    6.1200    0.0000 C   0  0  2  0  0  0
   16.1250    6.1200    0.0000 C   0  0  2  0  0  0
   13.5270    4.6200    0.0000 C   0  0
   16.1250    5.1200    0.0000 C   0  0  2  0  0  0
   10.9290    2.1200    0.0000 C   0  0
    8.3310    4.6200    0.0000 C   0  0
   11.7950    6.6200    0.0000 C   0  0
    7.4650    5.1200    0.0000 C   0  0
   14.3930    8.1200    0.0000 C   0  0
    6.5990    4.6200    0.0000 C   0  0  1  0  0  0
   11.7950    7.6200    0.0000 C   0  0
   17.8570    6.1200    0.0000 C   0  0
   14.3930    9.1200    0.0000 C   0  0
    5.7330    5.1200    0.0000 C   0  0
   10.9290    8.1200    0.0000 C   0  0
   15.2590    9.6200    0.0000 C   0  0
   18.7240    6.6200    0.0000 C   0  0
   10.9290    9.1200    0.0000 C   0  0
    4.8670    4.6200    0.0000 C   0  0
   11.7950    0.6200    0.0000 C   0  0
   15.2590   10.6200    0.0000 C   0  0
   10.0630    9.6200    0.0000 C   0  0
    4.0010    5.1200    0.0000 C   0  0
   16.1250   11.1200    0.0000 C   0  0
   19.5900    6.1200    0.0000 C   0  0
   10.0630   10.6200    0.0000 C   0  0
    3.1350    4.6200    0.0000 C   0  0
   16.1250   12.1200    0.0000 C   0  0
   20.4560    6.6200    0.0000 C   0  0
    5.7330    3.1200    0.0000 C   0  0
    9.1970   11.1200    0.0000 C   0  0
   21.3220    6.1200    0.0000 C   0  0
    2.2690    5.1200    0.0000 C   0  0
   16.9910   12.6200    0.0000 C   0  0
    9.1970   12.1200    0.0000 C   0  0
   22.1880    6.6200    0.0000 C   0  0
   16.9910   13.6200    0.0000 C   0  0
    1.4030    4.6200    0.0000 C   0  0
   23.0540    6.1200    0.0000 C   0  0
    8.3310   12.6200    0.0000 C   0  0
   17.8570   14.1200    0.0000 C   0  0
   23.9200    6.6200    0.0000 C   0  0
    0.5370    5.1200    0.0000 C   0  0
    8.3310   13.6200    0.0000 C   0  0
   24.7860    6.1200    0.0000 C   0  0
   17.8570   15.1200    0.0000 C   0  0
   25.6520    6.6200    0.0000 C   0  0
   26.5180    6.1200    0.0000 C   0  0
    7.4650   14.1200    0.0000 C   0  0
   27.3840    6.6200    0.0000 C   0  0
    7.4650   15.1200    0.0000 C   0  0
   28.2500    6.1200    0.0000 C   0  0
    8.3310   15.6200    0.0000 C   0  0
    8.3310   16.6200    0.0000 C   0  0
   29.1160    6.6200    0.0000 C   0  0
    9.1970   17.1200    0.0000 C   0  0
    9.1970   18.1200    0.0000 C   0  0
   10.0630   18.6200    0.0000 C   0  0
   10.0630   19.6200    0.0000 C   0  0
  1  7  1  0
  1 14  2  0
  1 15  1  0
  1 16  1  0
  2 10  1  0
  2 18  2  0
  2 19  1  0
  2 20  1  0
  3 27  1  0
  3 28  1  0
 27  4  1  6
  4 33  1  0
  5 29  1  0
  5 34  1  0
 25  6  1  6
  6 36  1  0
 26  7  1  1
 30  8  1  6
  8 39  1  0
 31  9  1  1
 34 10  1  1
 11 35  1  0
 11 50  1  0
 12 37  2  0
 40 13  1  6
 13 60  1  0
 17 42  2  0
 21 55  2  0
 24 22  1  1
 22 37  1  0
 32 23  1  1
 23 42  1  0
 24 25  1  0
 24 27  1  0
 25 26  1  0
 26 28  1  0
 28 35  1  6
 29 31  1  0
 29 33  1  6
 30 31  1  0
 30 32  1  0
 32 34  1  0
 36 38  1  0
 37 41  1  0
 40 38  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 42 47  1  0
 43 46  1  0
 44 49  1  0
 45 48  1  0
 46 51  1  0
 47 55  1  0
 48 52  1  0
 49 53  1  0
 51 54  1  0
 52 56  1  0
 53 57  1  0
 54 58  1  0
 55 59  1  0
 56 61  1  0
 57 63  1  0
 58 64  1  0
 59 62  1  0
 61 65  1  0
 62 66  1  0
 63 68  1  0
 64 67  1  0
 65 70  1  0
 66 69  1  0
 67 71  1  0
 68 73  1  0
 69 72  1  0
 70 74  1  0
 71 76  1  0
 72 75  1  0
 74 79  1  0
 75 77  1  0
 77 78  1  0
 78 80  1  0
 79 81  2  0
 80 82  1  0
 81 83  1  0
 82 85  1  0
 83 84  1  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
M  CHG  4  15  -1  16  -1  19  -1  20  -1
M  END
> <Source>
Internal

> <Source_Id>
38663

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Eritoran"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC

> <MMDid>
40335

> <Molecular_Formula>
C66H122N2O19P2

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
1308.809511

$$$$

  SciTegic01210911002D

 48 47  0  0  1  0            999 V2000
    7.8150    0.0830    0.0000 Cl  0  0
    4.3510    0.0830    0.0000 Cl  0  0
    3.0830    4.8150    0.0000 Cl  0  0
    3.0830    1.3510    0.0000 Cl  0  0
    7.8150    6.0830    0.0000 S   0  0
    6.0830    3.0830    0.0000 P   0  0
    6.0830    4.0830    0.0000 O   0  0
    7.0830    3.0830    0.0000 O   0  0
    8.3150    5.2170    0.0000 O   0  0
    7.3150    6.9490    0.0000 O   0  0
    9.5470    9.0830    0.0000 O   0  0
    8.6810    9.5830    0.0000 O   0  0
    5.2170   12.5830    0.0000 O   0  0
    6.9490   12.5830    0.0000 O   0  0
   13.8770    9.5830    0.0000 O   0  0
   12.1450    9.5830    0.0000 O   0  0
    6.0830    2.0830    0.0000 N   0  0
    5.0830    3.0830    0.0000 N   0  0
    7.8150    8.0830    0.0000 N   0  0
   10.4130    7.5830    0.0000 N   0  0
    5.2170   10.5830    0.0000 N   0  0
    6.9490    5.5830    0.0000 C   0  0
    8.6810    6.5830    0.0000 C   0  0
    6.9490    4.5830    0.0000 C   0  0
    8.6810    7.5830    0.0000 C   0  0
    6.9490    1.5830    0.0000 C   0  0
    5.2170    1.5830    0.0000 C   0  0
    4.5830    3.9490    0.0000 C   0  0
    4.5830    2.2170    0.0000 C   0  0
    9.5470    8.0830    0.0000 C   0  0
    6.9490    0.5830    0.0000 C   0  0
    5.2170    0.5830    0.0000 C   0  0
    3.5830    3.9490    0.0000 C   0  0
    3.5830    2.2170    0.0000 C   0  0
    7.8150    9.0830    0.0000 C   0  0
    6.9490    9.5830    0.0000 C   0  0
    6.9490   10.5830    0.0000 C   0  0
   11.2790    8.0830    0.0000 C   0  0
    6.0830   11.0830    0.0000 C   0  0
   12.1450    7.5830    0.0000 C   0  0
   13.0110    8.0830    0.0000 C   0  0
    6.0830   12.0830    0.0000 C   0  0
   12.1450    6.5830    0.0000 C   0  0
   13.8770    7.5830    0.0000 C   0  0
   13.0110    6.0830    0.0000 C   0  0
   13.8770    6.5830    0.0000 C   0  0
   13.0110    9.0830    0.0000 C   0  0
    1.0000    6.3510    0.0000 H   0  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5  9  2  0
  5 10  2  0
  5 22  1  0
  5 23  1  0
  6  7  1  0
  6  8  2  0
  6 17  1  0
  6 18  1  0
  7 24  1  0
 11 30  2  0
 12 35  2  0
 13 42  1  0
 14 42  2  0
 15 47  1  0
 16 47  2  0
 17 26  1  0
 17 27  1  0
 18 28  1  0
 18 29  1  0
 19 25  1  0
 19 35  1  0
 20 30  1  0
 20 38  1  0
 21 39  1  0
 22 24  1  0
 23 25  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 29 34  1  0
 35 36  1  0
 36 37  1  0
 37 39  1  0
 38 40  1  0
 39 42  1  0
 40 41  2  0
 40 43  1  0
 41 44  1  0
 41 47  1  0
 43 45  2  0
 44 46  2  0
 45 46  1  0
M  END
> <Source>
Internal

> <Source_Id>
38672

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Canfosfamide"

> <Canonical_Smiles>
NC(CCC(=O)NC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCc1ccccc1C(=O)O)C(=O)O

> <MMDid>
40336

> <Molecular_Formula>
C26H41Cl4N5O10PS

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.11441384

$$$$

  SciTegic01210911002D

 48 51  0  0  1  0            999 V2000
    7.3910    5.6700    0.0000 P   0  0
   12.1380    3.5560    0.0000 P   0  0
    8.9730    4.9650    0.0000 P   0  0
   10.5560    4.2610    0.0000 P   0  0
    5.5300    8.1340    0.0000 O   0  0
   15.3840    2.2130    0.0000 O   0  0
    3.6330    6.3740    0.0000 O   0  0
    2.9610    8.4430    0.0000 O   0  0
   14.8080    4.7360    0.0000 O   0  0
    6.8030    6.4790    0.0000 O   0  0
   13.1320    3.6610    0.0000 O   0  0
    2.9890    9.7220    0.0000 O   0  0
    7.9790    4.8610    0.0000 O   0  0
   18.0290    3.6200    0.0000 O   0  0
   11.1430    3.4520    0.0000 O   0  0
    8.2000    6.2580    0.0000 O   0  0
    6.5820    5.0820    0.0000 O   0  0
   12.2420    2.5620    0.0000 O   0  0
    4.7210   12.7220    0.0000 O   0  0
   12.0330    4.5510    0.0000 O   0  0
    9.9680    5.0700    0.0000 O   0  0
    9.0780    3.9710    0.0000 O   0  0
   11.3640    4.8490    0.0000 O   0  0
    8.8690    5.9600    0.0000 O   0  0
    9.7460    3.6730    0.0000 O   0  0
    4.7210    9.7220    0.0000 N   0  0
   17.1630    2.1200    0.0000 N   0  0
    3.8550   11.2220    0.0000 N   0  0
   18.8950    2.1200    0.0000 N   0  0
   19.7610    0.6200    0.0000 N   0  0
    4.2210    7.1830    0.0000 C   0  0  1  0  0  0
    3.9120    8.1340    0.0000 C   0  0  2  0  0  0
    5.2210    7.1830    0.0000 C   0  0  1  0  0  0
    4.7210    8.7220    0.0000 C   0  0  1  0  0  0
   15.2150    3.8220    0.0000 C   0  0  2  0  0  0
   14.7150    2.9560    0.0000 C   0  0
   16.1930    3.6140    0.0000 C   0  0
   16.2970    2.6200    0.0000 C   0  0  1  0  0  0
    5.8090    6.3740    0.0000 C   0  0
   13.7200    2.8520    0.0000 C   0  0
    3.8550   10.2220    0.0000 C   0  0
    5.5870   10.2220    0.0000 C   0  0
   17.1630    1.1200    0.0000 C   0  0
   18.0290    2.6200    0.0000 C   0  0
    5.5870   11.2220    0.0000 C   0  0
    4.7210   11.7220    0.0000 C   0  0
   18.0290    0.6200    0.0000 C   0  0
   18.8950    1.1200    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  1 16  1  0
  1 17  2  0
  2 11  1  0
  2 15  1  0
  2 18  1  0
  2 20  2  0
  3 13  1  0
  3 21  1  0
  3 22  1  0
  3 24  2  0
  4 15  1  0
  4 21  1  0
  4 23  1  0
  4 25  2  0
  5 33  1  0
  5 34  1  0
  6 36  1  0
  6 38  1  0
 31  7  1  1
 32  8  1  1
 35  9  1  1
 10 39  1  0
 11 40  1  0
 12 41  2  0
 14 44  2  0
 19 46  2  0
 34 26  1  6
 26 41  1  0
 26 42  1  0
 38 27  1  6
 27 43  1  0
 27 44  1  0
 28 41  1  0
 28 46  1  0
 29 44  1  0
 29 48  2  0
 30 48  1  0
 31 32  1  0
 31 33  1  0
 32 34  1  0
 33 39  1  6
 35 36  1  0
 35 37  1  0
 36 40  1  0
 37 38  1  0
 42 45  2  0
 43 47  2  0
 45 46  1  0
 47 48  1  0
M  END
> <Source>
Internal

> <Source_Id>
38674

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Denufosol"

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)O2

> <MMDid>
40337

> <Molecular_Formula>
C18H27N5O21P4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.014908

$$$$

  SciTegic01210911002D

  5  2  0  0  0  0            999 V2000
    2.5370    0.0000    0.0000 Mo  0  6
    3.4030   -0.5000    0.0000 S   0  3
    3.4030    0.5000    0.0000 S   0  3
    2.0000    1.3100    0.0000 H   0  0
    2.0000   -1.3100    0.0000 H   0  0
  1  2  1  0
  1  3  1  0
M  CHG  3   1  -2   2   1   3   1
M  END
> <Source>
Internal

> <Source_Id>
38686

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Tetrathiomolybdate"

> <Canonical_Smiles>
[SH2+][MoH2-2][SH2+]

> <MMDid>
40338

> <Molecular_Formula>
H8MoS2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.929202

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    5.9640    7.0370    0.0000 P   0  0
    4.2320    5.0370    0.0000 P   0  0
    6.8300    6.5370    0.0000 O   0  0
    5.0980    5.5370    0.0000 O   0  0
    5.0980    3.5370    0.0000 O   0  0
    7.6960    2.0370    0.0000 O   0  0
   11.1600    2.0370    0.0000 O   0  0
    9.4280    1.0370    0.0000 O   0  0
    5.0980    7.5370    0.0000 O   0  0
    6.4640    7.9030    0.0000 O   0  5
    5.4640    6.1710    0.0000 O   0  5
    3.7320    5.9030    0.0000 O   0  0
    3.3660    4.5370    0.0000 O   0  5
    4.7320    4.1710    0.0000 O   0  5
    7.6960    5.0370    0.0000 C   0  0
    9.4280    4.0370    0.0000 C   0  0
    6.8300    5.5370    0.0000 C   0  0
    5.9640    5.0370    0.0000 C   0  0
    8.5620    5.5370    0.0000 C   0  0
    9.4280    5.0370    0.0000 C   0  0
    7.6960    4.0370    0.0000 C   0  0
    5.9640    4.0370    0.0000 C   0  0
   10.2940    3.5370    0.0000 C   0  0
    8.5620    3.5370    0.0000 C   0  0
    8.5620    2.5370    0.0000 C   0  0
   10.2940    2.5370    0.0000 C   0  0
    9.4280    2.0370    0.0000 C   0  0
    6.8300    3.5370    0.0000 C   0  0
    5.0980    2.5370    0.0000 C   0  0
    7.6960    1.0370    0.0000 C   0  0
   12.0260    2.5370    0.0000 C   0  0
   10.2940    0.5370    0.0000 C   0  0
  1  3  1  0
  1  9  2  0
  1 10  1  0
  1 11  1  0
  2  4  1  0
  2 12  2  0
  2 13  1  0
  2 14  1  0
  3 17  1  0
  4 18  1  0
  5 22  1  0
  5 29  1  0
  6 25  1  0
  6 30  1  0
  7 26  1  0
  7 31  1  0
  8 27  1  0
  8 32  1  0
 15 17  2  0
 15 19  1  0
 15 21  1  0
 16 20  1  0
 16 23  2  0
 16 24  1  0
 17 18  1  0
 18 22  2  0
 19 20  2  0
 21 28  2  0
 22 28  1  0
 23 26  1  0
 24 25  2  0
 25 27  1  0
 26 27  2  0
M  CHG  4  10  -1  11  -1  13  -1  14  -1
M  END
> <Source>
Internal

> <Source_Id>
38695

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"OXI4503"

> <Canonical_Smiles>
COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(OP(=O)([O-])[O-])c1OP(=O)([O-])[O-]

> <MMDid>
40339

> <Molecular_Formula>
C18H18O12P2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-4

> <accurate_mass>
488.025158

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
    6.1480   10.0440    0.0000 O   0  0
    7.5400    6.7520    0.0000 O   0  0
    4.1990    5.1300    0.0000 O   0  0
    4.1020   15.1720    0.0000 O   0  5
    2.8020   14.0280    0.0000 O   0  0
    5.6480    8.5050    0.0000 C   0  0  1  0  0  0
    6.4570    9.0930    0.0000 C   0  0  2  0  0  0
    5.9580    7.5600    0.0000 C   0  0  2  0  0  0
    6.9520    7.5610    0.0000 C   0  0  1  0  0  0
    7.2600    8.5060    0.0000 C   0  0
    4.8390    9.0930    0.0000 C   0  0
    5.1480   10.0440    0.0000 C   0  0
    5.3710    6.7500    0.0000 C   0  0
    3.8240    8.8600    0.0000 C   0  0
    4.4630   10.8280    0.0000 C   0  0
    5.7800    5.8370    0.0000 C   0  0
    3.1210    9.6290    0.0000 C   0  0
    3.4430   10.6200    0.0000 C   0  0
    4.7830   11.7760    0.0000 C   0  0
    5.1930    5.0270    0.0000 C   0  0  2  0  0  0
    5.6020    4.1140    0.0000 C   0  0
    4.1230   12.5270    0.0000 C   0  0
    5.0150    3.3040    0.0000 C   0  0
    4.4430   13.4740    0.0000 C   0  0
    6.5960    4.0120    0.0000 C   0  0
    3.7820   14.2250    0.0000 C   0  0
    5.4240    2.3920    0.0000 C   0  0
    5.8320    1.4790    0.0000 C   0  0
    6.2400    0.5660    0.0000 C   0  0
  7  1  1  1
  1 12  1  0
  9  2  1  1
 20  3  1  6
  4 26  1  0
  5 26  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7 10  1  0
  8  9  1  0
  8 13  1  6
  9 10  1  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 21 25  1  0
 22 24  1  0
 23 27  1  0
 24 26  1  0
 27 28  3  0
 28 29  1  0
M  CHG  1   4  -1
M  END
> <Source>
Internal

> <Source_Id>
38700

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Beraprost"

> <Canonical_Smiles>
CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2Oc3c(CCCC(=O)[O-])cccc3[C@H]12

> <MMDid>
40340

> <Molecular_Formula>
C24H29O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
397.200951

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    5.3130    4.6050    0.0000 O   0  0
   18.1600    4.8710    0.0000 O   0  0
   10.6870   10.8240    0.0000 O   0  0
   12.7050   10.8240    0.0000 O   0  0
   11.1870   13.4220    0.0000 O   0  0
   15.2050   11.6900    0.0000 O   0  0
   10.6870   16.0200    0.0000 O   0  0
   17.2050   13.4220    0.0000 O   0  0
   11.1870   18.6180    0.0000 O   0  0
   19.7050   14.2880    0.0000 O   0  0
   13.6400   23.5210    0.0000 O   0  0
    2.2690   12.5100    0.0000 O   0  0
   12.7740   22.0210    0.0000 O   0  0
    1.4030   11.0100    0.0000 O   0  0
   10.3300    5.4250    0.0000 N   0  0
   11.7410    3.8560    0.0000 N   0  0
   13.1300    5.3800    0.0000 N   0  0
   10.6780    7.3120    0.0000 N   0  0
   12.7140    7.3120    0.0000 N   0  0
    8.7630    4.9160    0.0000 C   0  0
   11.2320    2.2890    0.0000 C   0  0
    9.7370    4.5680    0.0000 C   0  0
   12.2500    2.2890    0.0000 C   0  0
   10.9170    3.2570    0.0000 C   0  0
    7.9450    4.3400    0.0000 C   0  0
    8.7630    5.9340    0.0000 C   0  0
   12.5650    3.2570    0.0000 C   0  0
    9.9490    3.5720    0.0000 C   0  0
    9.7310    6.2490    0.0000 C   0  0
   10.6440    1.4800    0.0000 C   0  0
   12.9190    1.5460    0.0000 C   0  0
    7.0380    4.7610    0.0000 C   0  0
   14.6960    4.8710    0.0000 C   0  0
   13.7450    4.5680    0.0000 C   0  0
   13.5330    3.5720    0.0000 C   0  0
   15.5620    4.3710    0.0000 C   0  0
   14.6960    5.8890    0.0000 C   0  0
    8.0200    6.6040    0.0000 C   0  0
   11.0510    0.5660    0.0000 C   0  0
   13.7280    6.2040    0.0000 C   0  0
   16.4280    4.8710    0.0000 C   0  0
   12.6100    0.5950    0.0000 C   0  0
    6.2200    4.1850    0.0000 C   0  0
    9.9430    7.2450    0.0000 C   0  0
   15.4400    6.5580    0.0000 C   0  0
   17.2940    4.3710    0.0000 C   0  0
   13.4130    7.1720    0.0000 C   0  0
   11.1870    8.1940    0.0000 C   0  0
   12.2050    8.1940    0.0000 C   0  0
   10.6780    9.0760    0.0000 C   0  0
   12.7140    9.0760    0.0000 C   0  0
   11.1870    9.9580    0.0000 C   0  0
   12.2050    9.9580    0.0000 C   0  0
   11.1870   11.6900    0.0000 C   0  0
   13.7050   10.8240    0.0000 C   0  0
   10.6870   12.5560    0.0000 C   0  0
   14.2050   11.6900    0.0000 C   0  0
   10.6870   14.2880    0.0000 C   0  0
   15.7050   12.5560    0.0000 C   0  0
   11.1870   15.1540    0.0000 C   0  0
   16.7050   12.5560    0.0000 C   0  0
   11.1870   16.8860    0.0000 C   0  0
   18.2050   13.4220    0.0000 C   0  0
   10.6870   17.7520    0.0000 C   0  0
   18.7050   14.2880    0.0000 C   0  0
   10.6870   19.4840    0.0000 C   0  0
   20.2050   15.1540    0.0000 C   0  0
   11.9080   23.5210    0.0000 C   0  0
    0.5370   12.5100    0.0000 C   0  0
   12.7740   23.0210    0.0000 C   0  0
    1.4030   12.0100    0.0000 C   0  0
  1 43  1  0
  2 46  1  0
  3 52  1  0
  3 54  1  0
  4 53  1  0
  4 55  1  0
  5 56  1  0
  5 58  1  0
  6 57  1  0
  6 59  1  0
  7 60  1  0
  7 62  1  0
  8 61  1  0
  8 63  1  0
  9 64  1  0
  9 66  1  0
 10 65  1  0
 10 67  1  0
 11 70  1  0
 12 71  1  0
 13 70  2  0
 14 71  2  0
 15 22  1  0
 15 29  1  0
 16 24  1  0
 16 27  2  0
 17 34  1  0
 17 40  2  0
 18 44  2  0
 18 48  1  0
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 19 49  1  0
 20 22  2  0
 20 25  1  0
 20 26  1  0
 21 23  2  0
 21 24  1  0
 21 30  1  0
 22 28  1  0
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 23 31  1  0
 24 28  2  0
 25 32  1  0
 26 29  2  0
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 27 35  1  0
 29 44  1  0
 30 39  1  0
 31 42  1  0
 32 43  1  0
 33 34  1  0
 33 36  1  0
 33 37  2  0
 34 35  2  0
 36 41  1  0
 37 40  1  0
 37 45  1  0
 40 47  1  0
 41 46  1  0
 48 49  1  0
 48 50  2  0
 49 51  2  0
 50 52  1  0
 51 53  1  0
 52 53  2  0
 54 56  1  0
 55 57  1  0
 58 60  1  0
 59 61  1  0
 62 64  1  0
 63 65  1  0
 68 70  1  0
 69 71  1  0
M  END
> <Source>
Internal

> <Source_Id>
38709

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"motexafin lutetium"

> <Canonical_Smiles>
CCc1c(CC)c2cc3[nH]c(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1n2)C(=C5C)CCCO)c(C)c3CCCO.CC(=O)O.CC(=O)O

> <MMDid>
40341

> <Molecular_Formula>
C52H75N5O14

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.531055

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
   10.6510    2.1200    0.0000 O   0  0
   10.6510    4.1200    0.0000 O   0  0
    4.5890    2.6200    0.0000 O   0  0
    1.0440    2.4250    0.0000 O   0  0
    1.0440    0.8150    0.0000 O   0  0
    8.0530    2.6200    0.0000 N   0  0
    9.7850    2.6200    0.0000 C   0  0  1  0  0  0
    8.9190    2.1200    0.0000 C   0  0
    9.7850    3.6200    0.0000 C   0  0
    7.1870    2.1200    0.0000 C   0  0
    6.3210    2.6200    0.0000 C   0  0
   11.5170    2.6200    0.0000 C   0  0
   11.5170    3.6200    0.0000 C   0  0
    5.4550    2.1200    0.0000 C   0  0
   12.4110    2.0850    0.0000 C   0  0
   12.4110    4.1550    0.0000 C   0  0
    3.7230    2.1200    0.0000 C   0  0
   13.3170    2.5990    0.0000 C   0  0
   13.3170    3.6410    0.0000 C   0  0
    1.9910    2.1200    0.0000 C   0  0
    2.8570    2.6200    0.0000 C   0  0
    1.9910    1.1200    0.0000 C   0  0
    3.7230    1.1200    0.0000 C   0  0
    2.8570    0.6200    0.0000 C   0  0
    0.4610    1.6200    0.0000 C   0  0
    7.4260    6.7880    0.0000 H   0  0
  1  7  1  0
  1 12  1  0
  2  9  1  0
  2 13  1  0
  3 14  1  0
  3 17  1  0
  4 20  1  0
  4 25  1  0
  5 22  1  0
  5 25  1  0
  6  8  1  0
  6 10  1  0
  7  8  1  1
  7  9  1  0
 10 11  1  0
 11 14  1  0
 12 13  2  0
 12 15  1  0
 13 16  1  0
 15 18  2  0
 16 19  2  0
 17 21  1  0
 17 23  2  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
38716

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"MN-305"

> <Canonical_Smiles>
C(CNC[C@H]1COc2ccccc2O1)COc3ccc4OCOc4c3

> <MMDid>
40342

> <Molecular_Formula>
C19H22NO5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.157624

$$$$

  SciTegic01210911002D

 38 42  0  0  1  0            999 V2000
   11.2000    7.5410    0.0000 S   0  0
    6.0320    4.9740    0.0000 O   0  0
    2.7950    4.2180    0.0000 O   0  0
    7.0460    5.6040    0.0000 O   0  0
    8.8720    4.7870    0.0000 O   0  0
    0.0000    0.6660    0.0000 O   0  0
    9.8880    3.3840    0.0000 O   0  0
   11.0970    8.5360    0.0000 O   0  0
   10.2050    7.4380    0.0000 O   0  0
   12.1940    7.6440    0.0000 O   0  5
    5.3930    3.7180    0.0000 C   0  0
    5.3930    2.7180    0.0000 C   0  0
    4.5270    2.2180    0.0000 C   0  0
    3.6610    2.7180    0.0000 C   0  0
    6.3390    4.0230    0.0000 C   0  0
    4.5270    4.2180    0.0000 C   0  0
    6.3390    2.4130    0.0000 C   0  0
    3.6610    3.7180    0.0000 C   0  0
    2.7510    2.2110    0.0000 C   0  0
    6.9230    3.2180    0.0000 C   0  0
    4.5430    1.1770    0.0000 C   0  0
    5.3930    4.7180    0.0000 C   0  0
    3.6450    0.6490    0.0000 C   0  0
    2.7430    1.1700    0.0000 C   0  0
    7.1490    4.6090    0.0000 C   0  0
    2.7590    3.2110    0.0000 C   0  0
    1.8240    2.7750    0.0000 C   0  0
    1.8080    0.6200    0.0000 C   0  0
    8.0620    4.2010    0.0000 C   0  0
    0.8760    2.2480    0.0000 C   0  0
    0.8680    1.1620    0.0000 C   0  0
    9.7850    4.3790    0.0000 C   0  0
   10.5950    4.9650    0.0000 C   0  0
   10.4920    5.9600    0.0000 C   0  0
   11.5080    4.5570    0.0000 C   0  0
   11.3020    6.5460    0.0000 C   0  0
   12.3180    5.1440    0.0000 C   0  0
   12.2150    6.1380    0.0000 C   0  0
  1  8  2  0
  1  9  2  0
  1 10  1  0
  1 36  1  0
  2 15  1  0
  3 18  1  0
  4 25  2  0
  5 29  1  0
  5 32  1  0
  6 31  2  0
  7 32  2  0
 11 12  1  0
 11 15  1  0
 11 16  1  0
 11 22  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 21  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 25  1  0
 16 18  1  0
 17 20  1  0
 19 24  1  0
 19 26  1  0
 19 27  1  0
 21 23  1  0
 23 24  1  0
 24 28  2  0
 25 29  1  0
 27 30  2  0
 28 31  1  0
 30 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
M  CHG  1  10  -1
M  END
> <Source>
Internal

> <Source_Id>
38717

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"ATL-2502"

> <Canonical_Smiles>
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)[O-]

> <MMDid>
40343

> <Molecular_Formula>
C28H31O9S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
543.168332

$$$$

  SciTegic01210911002D

 54 60  0  0  0  0            999 V2000
    6.6520    1.5000    0.0000 S   0  0
    6.6520    8.3370    0.0000 S   0  0
    6.6520    0.5000    0.0000 O   0  0
    6.6520    7.3370    0.0000 O   0  0
    5.6520    1.5000    0.0000 O   0  0
    7.6520    1.5000    0.0000 O   0  5
    5.6520    8.3370    0.0000 O   0  0
    7.6520    8.3370    0.0000 O   0  5
    4.0540    1.0000    0.0000 O   0  0
    4.0540    7.8370    0.0000 O   0  0
    4.9200    2.5000    0.0000 N   0  0
    4.9200    9.3370    0.0000 N   0  0
    4.0540    3.0000    0.0000 N   0  0
    4.0540    9.8370    0.0000 N   0  0
    7.5180    3.0000    0.0000 C   0  0
    7.5180    9.8370    0.0000 C   0  0
    6.6520    2.5000    0.0000 C   0  0
    6.6520    9.3370    0.0000 C   0  0
    7.5180    4.0000    0.0000 C   0  0
    7.5180   10.8370    0.0000 C   0  0
    5.7860    3.0000    0.0000 C   0  0
    5.7860    9.8370    0.0000 C   0  0
    6.6520    4.5000    0.0000 C   0  0
    6.6520   11.3370    0.0000 C   0  0
    8.4120    2.4650    0.0000 C   0  0
    8.4120    9.3020    0.0000 C   0  0
    5.7860    4.0000    0.0000 C   0  0
    5.7860   10.8370    0.0000 C   0  0
    8.4120    4.5350    0.0000 C   0  0
    8.4120   11.3720    0.0000 C   0  0
    2.3220    3.0000    0.0000 C   0  0
    2.3220    9.8370    0.0000 C   0  0
    1.4560    2.5000    0.0000 C   0  0
    1.4560    9.3370    0.0000 C   0  0
    3.1880    2.5000    0.0000 C   0  0
    3.1880    9.3370    0.0000 C   0  0
    9.3180    2.9790    0.0000 C   0  0
    9.3180    9.8160    0.0000 C   0  0
    9.3180    4.0210    0.0000 C   0  0
    9.3180   10.8580    0.0000 C   0  0
    3.1880    1.5000    0.0000 C   0  0
    3.1880    8.3370    0.0000 C   0  0
    1.4560    1.5000    0.0000 C   0  0
    1.4560    8.3370    0.0000 C   0  0
    2.3380    4.0420    0.0000 C   0  0
    2.3380   10.8780    0.0000 C   0  0
    0.5460    3.0070    0.0000 C   0  0
    0.5460    9.8440    0.0000 C   0  0
    2.3220    1.0000    0.0000 C   0  0
    2.3220    7.8370    0.0000 C   0  0
    1.4400    4.5690    0.0000 C   0  0
    1.4400   11.4060    0.0000 C   0  0
    0.5380    4.0480    0.0000 C   0  0
    0.5380   10.8860    0.0000 C   0  0
  1  3  2  0
  1  5  2  0
  1  6  1  0
  1 17  1  0
  2  4  2  0
  2  7  2  0
  2  8  1  0
  2 18  1  0
  9 41  1  0
 10 42  1  0
 11 13  2  0
 11 21  1  0
 12 14  2  0
 12 22  1  0
 13 35  1  0
 14 36  1  0
 15 17  1  0
 15 19  2  0
 15 25  1  0
 16 18  1  0
 16 20  2  0
 16 26  1  0
 17 21  2  0
 18 22  2  0
 19 23  1  0
 19 29  1  0
 20 24  1  0
 20 30  1  0
 21 27  1  0
 22 28  1  0
 23 27  2  0
 24 28  2  0
 25 37  2  0
 26 38  2  0
 29 39  2  0
 30 40  2  0
 31 33  2  0
 31 35  1  0
 31 45  1  0
 32 34  2  0
 32 36  1  0
 32 46  1  0
 33 43  1  0
 33 47  1  0
 34 44  1  0
 34 48  1  0
 35 41  2  0
 36 42  2  0
 37 39  1  0
 38 40  1  0
 41 49  1  0
 42 50  1  0
 43 49  2  0
 44 50  2  0
 45 51  2  0
 46 52  2  0
 47 53  2  0
 48 54  2  0
 51 53  1  0
 52 54  1  0
M  CHG  2   6  -1   8  -1
M  END
> <Source>
Internal

> <Source_Id>
38722

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"CB-01-11"

> <Canonical_Smiles>
Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)[O-].Oc5ccc6ccccc6c5N=Nc7ccc8ccccc8c7S(=O)(=O)[O-]

> <MMDid>
40344

> <Molecular_Formula>
C40H26N4O8S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-2

> <accurate_mass>
754.11811

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    3.1350    1.3100    0.0000 N   0  3
    2.2690    1.8100    0.0000 N   0  0
    0.5370    1.8100    0.0000 N   0  0
    1.4030    0.3100    0.0000 N   0  0
    1.4030    1.3100    0.0000 C   0  0
  1  2  1  0
  2  5  2  0
  3  5  1  0
  4  5  1  0
M  CHG  1   1   1
M  END
> <Source>
Internal

> <Source_Id>
38723

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"pimagedine HCl"

> <Canonical_Smiles>
NC(=N[NH3+])N

> <MMDid>
40345

> <Molecular_Formula>
CH7N4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
75.06762

$$$$

  SciTegic01210911002D

 69 67  0  0  0  0            999 V2000
   15.3550   -5.1680    0.0000 O   0  0
    2.5070   -5.4340    0.0000 O   0  0
    9.8990    0.7840    0.0000 O   0  0
    7.8810    0.7840    0.0000 O   0  0
   12.3990    1.6500    0.0000 O   0  0
    8.3810    3.3820    0.0000 O   0  0
   14.3990    3.3820    0.0000 O   0  0
    7.8810    5.9800    0.0000 O   0  0
   16.8990    4.2480    0.0000 O   0  0
    8.3810    8.5790    0.0000 O   0  0
    8.9350   -6.1840    0.0000 N   0  5
   10.3240   -4.6590    0.0000 N   0  0
    7.5240   -4.6140    0.0000 N   0  0
    9.9080   -2.7270    0.0000 N   0  0
    7.8720   -2.7270    0.0000 N   0  0
    9.4440   -7.7500    0.0000 C   0  0
    8.4260   -7.7500    0.0000 C   0  0
    9.7590   -6.7820    0.0000 C   0  0
    8.1110   -6.7820    0.0000 C   0  0
   11.8900   -5.1680    0.0000 C   0  0
    5.9570   -5.1230    0.0000 C   0  0
   10.1130   -8.4940    0.0000 C   0  0
    8.1500   -8.7120    0.0000 C   0  0
   10.9390   -5.4720    0.0000 C   0  0
    6.9310   -5.4720    0.0000 C   0  0
   10.7270   -6.4680    0.0000 C   0  0
    7.1430   -6.4680    0.0000 C   0  0
   12.7560   -5.6680    0.0000 C   0  0
    5.1390   -5.6990    0.0000 C   0  0
   11.8900   -4.1500    0.0000 C   0  0
    5.9570   -4.1050    0.0000 C   0  0
   13.6220   -5.1680    0.0000 C   0  0
    4.2320   -5.2790    0.0000 C   0  0
   10.9220   -3.8360    0.0000 C   0  0
    6.9250   -3.7900    0.0000 C   0  0
    9.8040   -9.4450    0.0000 C   0  0
    8.8450   -9.4310    0.0000 C   0  0
   12.6340   -3.4810    0.0000 C   0  0
    5.2140   -3.4360    0.0000 C   0  0
   14.4880   -5.6680    0.0000 C   0  0
    3.4140   -5.8550    0.0000 C   0  0
   10.6080   -2.8670    0.0000 C   0  0
    7.1370   -2.7940    0.0000 C   0  0
    9.3990   -1.8450    0.0000 C   0  0
    8.3810   -1.8450    0.0000 C   0  0
    9.9080   -0.9630    0.0000 C   0  0
    7.8720   -0.9630    0.0000 C   0  0
    9.3990   -0.0820    0.0000 C   0  0
    8.3810   -0.0820    0.0000 C   0  0
   10.8990    0.7840    0.0000 C   0  0
    8.3810    1.6500    0.0000 C   0  0
   11.3990    1.6500    0.0000 C   0  0
    7.8810    2.5160    0.0000 C   0  0
   12.8990    2.5160    0.0000 C   0  0
    7.8810    4.2480    0.0000 C   0  0
   13.8990    2.5160    0.0000 C   0  0
    8.3810    5.1140    0.0000 C   0  0
   15.3990    3.3820    0.0000 C   0  0
    8.3810    6.8460    0.0000 C   0  0
   15.8990    4.2480    0.0000 C   0  0
    7.8810    7.7120    0.0000 C   0  0
   17.3990    5.1140    0.0000 C   0  0
    7.8810    9.4450    0.0000 C   0  0
    6.7660   -8.2760    0.0000 H   0  0
    7.4840   -8.7790    0.0000 H   0  0
    7.9870   -8.0610    0.0000 H   0  0
    9.9670   -3.4800    0.0000 H   0  0
    9.4640   -2.7610    0.0000 H   0  0
    8.7450   -3.2640    0.0000 H   0  0
  1 40  1  0
  2 41  1  0
  3 48  1  0
  3 50  1  0
  4 49  1  0
  4 51  1  0
  5 52  1  0
  5 54  1  0
  6 53  1  0
  6 55  1  0
  7 56  1  0
  7 58  1  0
  8 57  1  0
  8 59  1  0
  9 60  1  0
  9 62  1  0
 10 61  1  0
 10 63  1  0
 11 18  1  0
 11 19  1  0
 12 24  1  0
 12 34  2  0
 13 25  1  0
 13 35  2  0
 14 42  2  0
 14 44  1  0
 15 43  2  0
 15 45  1  0
 16 17  1  0
 16 18  2  0
 16 22  1  0
 17 19  2  0
 17 23  1  0
 18 26  1  0
 19 27  1  0
 20 24  1  0
 20 28  1  0
 20 30  2  0
 21 25  1  0
 21 29  1  0
 21 31  2  0
 22 36  1  0
 23 37  1  0
 24 26  2  0
 25 27  2  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 30 38  1  0
 31 35  1  0
 31 39  1  0
 32 40  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 48 49  2  0
 50 52  1  0
 51 53  1  0
 54 56  1  0
 55 57  1  0
 58 60  1  0
 59 61  1  0
M  CHG  1  11  -1
M  END
> <Source>
Internal

> <Source_Id>
38733

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"motexafin gadolinium"

> <Canonical_Smiles>
CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1[n-]2)C(=C5C)CCCO)c(C)c3CCCO

> <MMDid>
40346

> <Molecular_Formula>
C48H72N5O10

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
884.574321

$$$$

  SciTegic01210911002D

 34 33  0  0  0  0            999 V2000
    9.6730    6.6200    0.0000 O   0  0
   10.5390   11.1200    0.0000 O   0  0
    5.3430    5.1200    0.0000 N   0  0
    7.9410    6.6200    0.0000 N   0  0
    8.8070   11.1200    0.0000 N   0  0
    6.2090    5.6200    0.0000 C   0  0
    7.0750    5.1200    0.0000 C   0  0
    6.2090    6.6200    0.0000 C   0  0
    7.9410    5.6200    0.0000 C   0  0
    7.0750    7.1200    0.0000 C   0  0
    5.3430    4.1200    0.0000 C   0  0
    4.4770    5.6200    0.0000 C   0  0
    8.8070    7.1200    0.0000 C   0  0
    4.4770    3.6200    0.0000 C   0  0
    8.8070    8.1200    0.0000 C   0  0
    4.4770    2.6200    0.0000 C   0  0
    7.9410    8.6200    0.0000 C   0  0
    9.6730    8.6200    0.0000 C   0  0
    7.9410    9.6200    0.0000 C   0  0
    9.6730    9.6200    0.0000 C   0  0
    8.8070   10.1200    0.0000 C   0  0
    3.6110    2.1200    0.0000 C   0  0
    5.3430    2.1200    0.0000 C   0  0
    7.0750   10.1200    0.0000 C   0  0
   10.5390   10.1200    0.0000 C   0  0
    3.6110    1.1200    0.0000 C   0  0
    5.3430    1.1200    0.0000 C   0  0
    4.4770    0.6200    0.0000 C   0  0
    9.6730   11.6200    0.0000 C   0  0
    9.6730   12.6200    0.0000 C   0  0
   10.5390   13.1200    0.0000 C   0  0
    0.0000    6.8880    0.0000 H   0  0
    1.0740    6.8880    0.0000 H   0  0
   14.0760    6.5780    0.0000 H   0  0
  1 13  2  0
  2 29  2  0
  3  6  1  0
  3 11  1  0
  3 12  1  0
  4  9  1  0
  4 10  1  0
  4 13  1  0
  5 21  1  0
  5 29  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
 16 22  2  0
 16 23  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 24  1  0
 20 21  1  0
 20 25  1  0
 22 26  1  0
 23 27  2  0
 26 28  2  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
Internal

> <Source_Id>
38741

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"OPC-28326"

> <Canonical_Smiles>
CCC(=O)Nc1c(C)cc(cc1C)C(=O)N2CCC(CC2)N(C)CCc3ccccc3

> <MMDid>
40347

> <Molecular_Formula>
C26H38N3O2

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.319877

$$$$

  SciTegic01210911002D

 32 31  0  0  1  0            999 V2000
    6.3620    2.9210    0.0000 Cl  0  0
   10.9090    3.4960    0.0000 P   0  0  1  0  0  0
    9.9580    3.1850    0.0000 O   0  0
   11.6530    2.8280    0.0000 O   0  0
    9.6200    4.6520    0.0000 O   0  0
   11.5770    4.2400    0.0000 O   0  0
    8.0200    6.7600    0.0000 N   0  0
    8.0200    8.3690    0.0000 N   0  0
    6.2080    6.5640    0.0000 N   0  0
    5.3420    8.0640    0.0000 N   0  0
    6.2080    9.5640    0.0000 N   0  0
    9.7520    2.2060    0.0000 C   0  0  1  0  0  0
   10.4960    1.5390    0.0000 C   0  0
   11.4470    1.8490    0.0000 C   0  0
    8.8020    1.8960    0.0000 C   0  0
   10.5980    4.4460    0.0000 C   0  0
    8.0570    2.5640    0.0000 C   0  0
    8.5950    0.9170    0.0000 C   0  0
    9.3090    5.6030    0.0000 C   0  0
    8.3300    5.8090    0.0000 C   0  0
    7.1070    2.2530    0.0000 C   0  0
    7.6450    0.6070    0.0000 C   0  0
    7.0740    7.0640    0.0000 C   0  0
    6.9000    1.2740    0.0000 C   0  0
    7.0740    8.0640    0.0000 C   0  0
    8.6030    7.5640    0.0000 C   0  0
    6.2080    8.5640    0.0000 C   0  0
    5.3420    7.0640    0.0000 C   0  0
    0.2270    5.0600    0.0000 H   0  0
    0.0000    4.2130    0.0000 H   0  0
    0.8470    3.9860    0.0000 H   0  0
    2.8060    5.2130    0.0000 H   0  0
  1 21  1  0
  2  3  1  0
  2  4  1  0
  2  6  2  0
  2 16  1  1
  3 12  1  0
  4 14  1  0
  5 16  1  0
  5 19  1  0
  7 20  1  0
  7 23  1  0
  7 26  1  0
  8 25  1  0
  8 26  2  0
  9 23  2  0
  9 28  1  0
 10 27  1  0
 10 28  2  0
 11 27  1  0
 12 13  1  1
 12 15  1  0
 13 14  1  0
 15 17  2  0
 15 18  1  0
 17 21  1  0
 18 22  2  0
 19 20  1  0
 21 24  2  0
 22 24  1  0
 23 25  1  0
 25 27  2  0
M  END
> <Source>
Internal

> <Source_Id>
38744

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"pradefovir mesylate"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2CCOC[P@@]3(=O)OCC[C@H](O3)c4cccc(Cl)c4

> <MMDid>
40348

> <Molecular_Formula>
C17H23ClN5O4P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
431.14891971

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    1.4030    4.0370    0.0000 O   0  0
    3.1350    1.0370    0.0000 O   0  0
    4.8670    7.0370    0.0000 N   0  0
    1.4030    7.0370    0.0000 N   0  0
    4.8670    5.0370    0.0000 C   0  0
    5.7330    5.5370    0.0000 C   0  0
    4.0010    5.5370    0.0000 C   0  0
    5.7330    6.5370    0.0000 C   0  0
    4.0010    6.5370    0.0000 C   0  0
    3.1350    5.0370    0.0000 C   0  0
    3.1350    7.0370    0.0000 C   0  0
    3.1350    4.0370    0.0000 C   0  0
    2.2690    3.5370    0.0000 C   0  0
    4.0010    3.5370    0.0000 C   0  0
    3.1350    8.0370    0.0000 C   0  0
    2.2690    6.5370    0.0000 C   0  0
    2.2690    2.5370    0.0000 C   0  0
    4.0010    2.5370    0.0000 C   0  0
    3.1350    2.0370    0.0000 C   0  0
    2.2690    8.5370    0.0000 C   0  0
    1.4030    8.0370    0.0000 C   0  0
    0.5370    3.5370    0.0000 C   0  0
    4.0010    0.5370    0.0000 C   0  0
    9.3440    5.5780    0.0000 H   0  0
    9.3440    3.0780    0.0000 H   0  0
  1 13  1  0
  1 22  1  0
  2 19  1  0
  2 23  1  0
  3  8  1  0
  3  9  2  0
  4 16  2  0
  4 21  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 11 15  2  0
 11 16  1  0
 12 13  2  0
 12 14  1  0
 13 17  1  0
 14 18  2  0
 15 20  1  0
 17 19  2  0
 18 19  1  0
 20 21  2  0
M  END
> <Source>
Internal

> <Source_Id>
38754

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"GTS-21"

> <Canonical_Smiles>
COc1ccc(\C=C\2/CCCN=C2c3cccnc3)c(OC)c1

> <MMDid>
40349

> <Molecular_Formula>
C19H22N2O2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.183778

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    4.8190    8.3660    0.0000 O   0  0
    5.8380    6.5470    0.0000 N   0  0
    6.9620    3.1380    0.0000 N   0  0
    5.2060    5.0650    0.0000 N   0  0
    3.3340    7.4750    0.0000 N   0  0
    6.9620    5.1380    0.0000 C   0  0
    6.0960    4.6380    0.0000 C   0  0
    7.8280    4.6380    0.0000 C   0  0
    7.8630    5.5720    0.0000 C   0  0
    6.0610    5.5720    0.0000 C   0  0
    6.0960    3.6380    0.0000 C   0  0
    7.8280    3.6380    0.0000 C   0  0
    8.0850    6.5470    0.0000 C   0  0
    6.4620    7.3290    0.0000 C   0  0
    7.4620    7.3290    0.0000 C   0  0
    8.6150    4.8520    0.0000 C   0  0
    4.8480    6.6340    0.0000 C   0  0
    9.0760    6.8700    0.0000 C   0  0
    4.4580    5.7190    0.0000 C   0  0
    9.6130    5.1520    0.0000 C   0  0
    9.8450    6.1670    0.0000 C   0  0
    4.3340    7.4910    0.0000 C   0  0
    1.0000    3.9310    0.0000 H   0  0
    7.2260    0.0000    0.0000 H   0  0
  1 22  2  0
  2 10  1  0
  2 14  1  0
  2 17  1  0
  3 11  1  0
  3 12  1  0
  4 10  2  0
  4 19  1  0
  5 22  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
  9 16  1  0
 13 15  1  0
 13 18  1  0
 14 15  1  0
 16 20  2  0
 17 19  2  0
 17 22  1  0
 18 21  2  0
 20 21  1  0
M  END
> <Source>
Internal

> <Source_Id>
38756

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"vapitadine dihydrochloride"

> <Canonical_Smiles>
NC(=O)c1cnc2n1CCc3ccccc3C24CCNCC4

> <MMDid>
40350

> <Molecular_Formula>
C17H22N4O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.195011

$$$$

  SciTegic01210911002D

 43 48  0  0  1  0            999 V2000
    8.2390    3.4170    0.0000 Cl  0  0
   10.1710    3.9340    0.0000 Cl  0  0
    9.4640    8.8840    0.0000 O   0  0
   11.5850   11.0060    0.0000 O   0  0
    5.8590    4.5720    0.0000 N   0  3
    7.7910    8.4360    0.0000 N   0  0
    5.6000    3.6060    0.0000 C   0  0
    5.4880    5.9210    0.0000 C   0  0
    3.3680    3.4720    0.0000 C   0  0
    7.6910    3.8130    0.0000 C   0  0
    4.6220    5.4210    0.0000 C   0  0
    3.8680    2.6060    0.0000 C   0  0
    7.4320    2.8470    0.0000 C   0  0
    6.1180    5.5380    0.0000 C   0  0
    7.0840    5.7970    0.0000 C   0  0
    5.6870    2.6100    0.0000 C   0  0
    7.3420    6.7630    0.0000 C   0  0  1  0  0  0
    6.3760    7.0220    0.0000 C   0  0
    8.0500    7.4700    0.0000 C   0  0
    6.5940    2.1870    0.0000 C   0  0
    4.8680    2.0370    0.0000 C   0  0
    8.0500    6.0560    0.0000 C   0  0
    6.1180    7.9880    0.0000 C   0  0
    6.8250    8.6950    0.0000 C   0  0
    6.6810    1.1910    0.0000 C   0  0
    4.9550    1.0400    0.0000 C   0  0
    7.7910    5.0900    0.0000 C   0  0
    9.0150    6.3140    0.0000 C   0  0
    5.8620    0.6180    0.0000 C   0  0
    8.4980    9.1430    0.0000 C   0  0
    8.4980    4.3830    0.0000 C   0  0
    9.7220    5.6070    0.0000 C   0  0
    8.2390   10.1090    0.0000 C   0  0
    9.4640    4.6420    0.0000 C   0  0
    8.9460   10.8160    0.0000 C   0  0
    9.9120   10.5570    0.0000 C   0  0
    8.6870   11.7820    0.0000 C   0  0
   10.6190   11.2640    0.0000 C   0  0
    9.3940   12.4890    0.0000 C   0  0
   10.3600   12.2300    0.0000 C   0  0
   12.2920   11.7130    0.0000 C   0  0
   13.2580   11.4540    0.0000 C   0  0
   12.0330   12.6780    0.0000 C   0  0
  1 31  1  0
  2 34  1  0
  3 30  2  0
  4 38  1  0
  4 41  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  5 14  1  0
  6 19  1  0
  6 24  1  0
  6 30  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  7 16  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
 17 15  1  1
 16 20  2  0
 16 21  1  0
 17 18  1  6
 17 19  1  0
 17 22  1  0
 18 23  1  0
 20 25  1  0
 21 26  2  0
 22 27  2  0
 22 28  1  0
 23 24  1  0
 25 29  2  0
 26 29  1  0
 27 31  1  0
 28 32  2  0
 30 33  1  0
 31 34  2  0
 32 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
M  CHG  1   5   1
M  END
> <Source>
Internal

> <Source_Id>
38758

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"SR 140333"

> <Canonical_Smiles>
CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1

> <MMDid>
40351

> <Molecular_Formula>
C37H45Cl2N2O2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
1

> <accurate_mass>
619.28635742

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    3.0000    5.5370    0.0000 Cl  0  0
    7.3300    2.0370    0.0000 N   0  0
    8.1960    2.5370    0.0000 C   0  0
    9.0620    2.0370    0.0000 C   0  0
    8.1960    3.5370    0.0000 C   0  0
    9.9280    2.5370    0.0000 C   0  0
    9.0620    4.0370    0.0000 C   0  0
    9.9280    3.5370    0.0000 C   0  0
    4.7320    6.5370    0.0000 C   0  0
    3.8660    7.0370    0.0000 C   0  0
    5.5980    7.0370    0.0000 C   0  0
    3.8660    8.0370    0.0000 C   0  0
    5.5980    8.0370    0.0000 C   0  0
    4.7320    8.5370    0.0000 C   0  0
    6.4640    2.5370    0.0000 C   0  0
    4.7320    5.5370    0.0000 C   0  0
    7.3300    1.0370    0.0000 C   0  0
    5.5980    2.0370    0.0000 C   0  0
    3.8660    5.0370    0.0000 C   0  0
    5.5980    5.0370    0.0000 C   0  0
    8.1960    0.5370    0.0000 C   0  0
    4.7320    3.5370    0.0000 C   0  0
    3.8660    4.0370    0.0000 C   0  0
    5.5980    4.0370    0.0000 C   0  0
    4.7320    2.5370    0.0000 C   0  0
    1.0000    4.2560    0.0000 H   0  0
  1 19  1  0
  2  3  1  0
  2 15  1  0
  2 17  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  9 10  1  0
  9 11  1  0
  9 16  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 25  2  0
 19 23  1  0
 20 24  2  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
38759

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"SR 31747"

> <Canonical_Smiles>
CCN(C\C=C/c1ccc(C2CCCCC2)c(Cl)c1)C3CCCCC3

> <MMDid>
40352

> <Molecular_Formula>
C23H35ClN

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.25362671

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    4.3300    2.8100    0.0000 O   0  0
    3.4640    0.3100    0.0000 O   0  0
    5.1960    0.3100    0.0000 O   0  0
    2.5980    2.8100    0.0000 O   0  0
    6.9280    1.3100    0.0000 O   0  0
    0.8660    1.8100    0.0000 O   0  5
    1.7320    0.3100    0.0000 O   0  0
    4.3300    1.8100    0.0000 C   0  0
    3.4640    1.3100    0.0000 C   0  0
    5.1960    1.3100    0.0000 C   0  0
    2.5980    1.8100    0.0000 C   0  0
    6.0620    1.8100    0.0000 C   0  0
    1.7320    1.3100    0.0000 C   0  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 13  2  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
M  CHG  1   6  -1
M  END
> <Source>
Internal

> <Source_Id>
38760

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"recombinant human relaxin"

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)C(=O)[O-]

> <MMDid>
40353

> <Molecular_Formula>
C6H11O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
-1

> <accurate_mass>
195.049931

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
    3.0000    4.6590    0.0000 S   0  0
    4.4230    2.7080    0.0000 O   0  0
    6.3200    4.4680    0.0000 O   0  0
    3.7810    3.9680    0.0000 O   0  0
    6.9920    2.3990    0.0000 O   0  0
    4.3660    0.6200    0.0000 O   0  0
    4.7320    4.6590    0.0000 N   0  0
    3.8660    6.1590    0.0000 N   0  0
    4.7320    7.6590    0.0000 N   0  0
    5.7320    3.6590    0.0000 C   0  0  2  0  0  0
    4.7320    3.6590    0.0000 C   0  0  1  0  0  0
    6.0410    2.7080    0.0000 C   0  0  1  0  0  0
    5.2320    2.1200    0.0000 C   0  0  1  0  0  0
    5.2320    1.1200    0.0000 C   0  0
    5.5980    5.1590    0.0000 C   0  0
    3.8660    5.1590    0.0000 C   0  0
    5.5980    6.1590    0.0000 C   0  0
    4.7320    6.6590    0.0000 C   0  0
    1.0000    3.7340    0.0000 H   0  0
  1 16  2  0
  2 11  1  0
  2 13  1  0
 10  3  1  1
 11  4  1  6
 12  5  1  6
  6 14  1  0
 11  7  1  1
  7 15  1  0
  7 16  1  0
  8 16  1  0
  8 18  2  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 15 17  2  0
 17 18  1  0
M  END
> <Source>
Internal

> <Source_Id>
38769

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"OSI-7836"

> <Canonical_Smiles>
NC1=NC(=S)N(C=C1)[C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O

> <MMDid>
40354

> <Molecular_Formula>
C9H14N3O5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.073243

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
    4.4030    0.0000    0.0000 Cl  0  0
    7.0010    2.5000    0.0000 O   0  0
   11.3310   13.0000    0.0000 O   0  0
   12.1970   11.5000    0.0000 O   0  0
    7.0010    4.5000    0.0000 N   0  0
    7.8670    7.0000    0.0000 N   0  0
    6.1350    4.0000    0.0000 C   0  0
    6.1350    3.0000    0.0000 C   0  0
    7.0010    5.5000    0.0000 C   0  0
    7.8670    6.0000    0.0000 C   0  0
    5.2690    2.5000    0.0000 C   0  0
    8.7330    7.5000    0.0000 C   0  0
    9.5990    9.0000    0.0000 C   0  0
    8.7330    8.5000    0.0000 C   0  0
    5.2690    1.5000    0.0000 C   0  0
    4.4030    3.0000    0.0000 C   0  0
    9.5990   10.0000    0.0000 C   0  0
    9.5990    7.0000    0.0000 C   0  0
   10.4650    8.5000    0.0000 C   0  0
   10.4650    7.5000    0.0000 C   0  0
    4.4030    1.0000    0.0000 C   0  0
    3.5370    2.5000    0.0000 C   0  0
   10.4650   10.5000    0.0000 C   0  0
    8.7330   10.5000    0.0000 C   0  0
    3.5370    1.5000    0.0000 C   0  0
   10.4650   11.5000    0.0000 C   0  0
    8.7330   11.5000    0.0000 C   0  0
    9.5990   12.0000    0.0000 C   0  0
   11.3310   12.0000    0.0000 C   0  0
    1.0000    6.4050    0.0000 H   0  0
  1 21  1  0
  2  8  1  0
  3 29  1  0
  4 29  2  0
  5  7  1  0
  5  9  1  0
  6 10  1  0
  6 12  1  0
  7  8  1  0
  8 11  1  0
  9 10  1  0
 11 15  2  0
 11 16  1  0
 12 14  2  0
 12 18  1  0
 13 14  1  0
 13 17  1  0
 13 19  2  0
 15 21  1  0
 16 22  2  0
 17 23  2  0
 17 24  1  0
 18 20  2  0
 19 20  1  0
 21 25  2  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
 26 28  2  0
 26 29  1  0
 27 28  1  0
M  END
> <Source>
Internal

> <Source_Id>
38784

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Solabegron"

> <Canonical_Smiles>
OC(CNCCNc1cccc(c1)c2cccc(c2)C(=O)O)c3cccc(Cl)c3

> <MMDid>
40355

> <Molecular_Formula>
C23H24ClN2O3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.15537071

$$$$

  SciTegic01210911002D

 42 45  0  0  1  0            999 V2000
    1.3340    3.2860    0.0000 F   0  0
    2.8940    2.5350    0.0000 F   0  0
    6.9530    8.9680    0.0000 O   0  0
    7.8210   10.7700    0.0000 O   0  0
    4.0910    7.0160    0.0000 N   0  0
    4.9590    8.8180    0.0000 N   0  0
   10.7230   12.7400    0.0000 N   0  0
    3.1570    3.9250    0.0000 C   0  0  1  0  0  0
    2.2560    4.3590    0.0000 C   0  0  2  0  0  0
    2.3310    3.3610    0.0000 C   0  0
    4.0580    4.3590    0.0000 C   0  0
    2.0340    5.3340    0.0000 C   0  0
    3.6570    6.1150    0.0000 C   0  0
    4.2810    5.3340    0.0000 C   0  0
    2.6570    6.1150    0.0000 C   0  0
    4.8110    3.6380    0.0000 C   0  0
    1.0010    5.4730    0.0000 C   0  0
    5.2710    5.6560    0.0000 C   0  0
    2.2920    7.0910    0.0000 C   0  0
    3.5280    7.8430    0.0000 C   0  0
    5.0880    7.0910    0.0000 C   0  0
    3.9620    8.7440    0.0000 C   0  0
    5.5220    7.9920    0.0000 C   0  0
    5.8080    3.9380    0.0000 C   0  0
    0.6130    6.4400    0.0000 C   0  0
    6.0400    4.9530    0.0000 C   0  0
    1.2630    7.2540    0.0000 C   0  0
    5.3930    9.7190    0.0000 C   0  0
    6.3900    9.7940    0.0000 C   0  0  2  0  0  0
    6.8240   10.6950    0.0000 C   0  0
    8.2550   11.6710    0.0000 C   0  0
    9.2520   11.7450    0.0000 C   0  0
    7.6920   12.4970    0.0000 C   0  0
    9.6860   12.6460    0.0000 C   0  0
    8.1260   13.3980    0.0000 C   0  0
    9.8260   10.8760    0.0000 C   0  0
    9.1230   13.4730    0.0000 C   0  0
   10.8650   10.9460    0.0000 C   0  0
   11.3170   11.8840    0.0000 C   0  0
    6.4670    0.0000    0.0000 H   0  0
   14.9630    5.4950    0.0000 H   0  0
   14.9630    8.0300    0.0000 H   0  0
  1 10  1  0
  2 10  1  0
 29  3  1  6
  4 30  1  0
  4 31  1  0
  5 13  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 28  1  0
  7 34  1  0
  7 39  2  0
  8  9  1  0
  8 10  1  0
  8 11  1  6
  9 10  1  0
  9 12  1  6
 11 14  2  0
 11 16  1  0
 12 15  2  0
 12 17  1  0
 13 14  1  0
 13 15  1  0
 14 18  1  0
 15 19  1  0
 16 24  2  0
 17 25  2  0
 18 26  2  0
 19 27  2  0
 20 22  1  0
 21 23  1  0
 24 26  1  0
 25 27  1  0
 28 29  1  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
 32 36  1  0
 33 35  2  0
 34 37  2  0
 35 37  1  0
 36 38  2  0
 38 39  1  0
M  END
> <Source>
Internal

> <Source_Id>
38785

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Zosuquidar"

> <Canonical_Smiles>
O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@H]6[C@@H](c7ccccc47)C6(F)F

> <MMDid>
40356

> <Molecular_Formula>
C32H34F2N3O2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
3

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.2853834

$$$$

  SciTegic01210911002D

 47 36  0  0  0  0            999 V2000
   10.8120    7.3540    0.0000 O   0  0
   11.0400   12.5180    0.0000 O   0  0
   14.5040   16.5180    0.0000 O   0  0
   15.3700   15.0180    0.0000 O   0  0
    9.0910    7.8160    0.0000 N   0  0
    8.5910    8.6820    0.0000 N   0  0
   11.0400    9.5180    0.0000 N   0  0
   11.0400   10.5180    0.0000 N   0  0
    8.6840    6.9020    0.0000 C   0  0
    9.2600    9.4250    0.0000 C   0  0
   10.1740    9.0180    0.0000 C   0  0
   10.0690    8.0230    0.0000 C   0  0
    7.2830    5.8840    0.0000 C   0  0
    7.6900    6.7980    0.0000 C   0  0
    7.8710    5.0750    0.0000 C   0  0
    9.2720    6.0930    0.0000 C   0  0
    8.8650    5.1790    0.0000 C   0  0
    9.0520   10.4030    0.0000 C   0  0
    6.2890    5.7790    0.0000 C   0  0
    7.4640    4.1610    0.0000 C   0  0
   11.9060   11.0180    0.0000 C   0  0
   12.7720   12.5180    0.0000 C   0  0
   11.9060   12.0180    0.0000 C   0  0
   12.7720   13.5180    0.0000 C   0  0
   12.7720   10.5180    0.0000 C   0  0
   13.6380   12.0180    0.0000 C   0  0
   13.6380   11.0180    0.0000 C   0  0
   13.6380   14.0180    0.0000 C   0  0
   11.9060   14.0180    0.0000 C   0  0
   13.6380   15.0180    0.0000 C   0  0
   11.9060   15.0180    0.0000 C   0  0
   12.7720   15.5180    0.0000 C   0  0
   14.5040   15.5180    0.0000 C   0  0
   10.4860    1.5950    0.0000 H   0  0
    9.6890    1.5950    0.0000 H   0  0
    1.8020    9.2110    0.0000 H   0  0
    1.0040    9.2110    0.0000 H   0  0
   10.5550    0.1450    0.0000 H   0  0
   11.3520    0.1450    0.0000 H   0  0
    1.8700    7.7620    0.0000 H   0  0
    2.6680    7.7620    0.0000 H   0  0
    8.6850    0.9300    0.0000 H   0  0
    9.2220    0.0000    0.0000 H   0  0
    0.0000    8.5460    0.0000 H   0  0
    0.5370    7.6160    0.0000 H   0  0
   12.3570    0.8100    0.0000 H   0  0
    3.6720    8.4260    0.0000 H   0  0
  1 12  2  0
  2 23  2  0
  3 33  1  0
  4 33  2  0
  5  6  1  0
  5  9  1  0
  5 12  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8 21  2  0
  9 14  1  0
  9 16  2  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 13 19  1  0
 15 17  2  0
 15 20  1  0
 16 17  1  0
 21 23  1  0
 21 25  1  0
 22 23  1  0
 22 24  1  0
 22 26  2  0
 24 28  2  0
 24 29  1  0
 25 27  2  0
 26 27  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 30 33  1  0
 31 32  1  0
M  END
> <Source>
Internal

> <Source_Id>
38792

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"eltrombopag"

> <Canonical_Smiles>
CC1=C(N\N=C\2/C=CC=C(C2=O)c3cccc(c3)C(=O)O)C(=O)N(N1)c4ccc(C)c(C)c4

> <MMDid>
40357

> <Molecular_Formula>
C25H36N4O4

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.383206

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    5.7330    3.4750    0.0000 O   0  0
   10.0420    2.7070    0.0000 O   0  0
    3.1350    7.9750    0.0000 O   0  0
    1.4030    6.9750    0.0000 O   0  0
    7.4650    2.4750    0.0000 N   0  0
    6.5990    1.9750    0.0000 C   0  0  1  0  0  0
    5.7330    2.4750    0.0000 C   0  0  1  0  0  0
    6.5990    0.9750    0.0000 C   0  0
    4.8670    1.9750    0.0000 C   0  0
    8.3790    2.0680    0.0000 C   0  0
    7.5700    3.4700    0.0000 C   0  0
    5.7330    0.4750    0.0000 C   0  0
    4.8670    0.9750    0.0000 C   0  0
    9.0480    2.8110    0.0000 C   0  0  1  0  0  0
    8.5480    3.6770    0.0000 C   0  0
    4.8670    3.9750    0.0000 C   0  0
    4.8670    4.9750    0.0000 C   0  0
    4.0010    5.4750    0.0000 C   0  0
    4.0010    6.4750    0.0000 C   0  0
    3.1350    4.9750    0.0000 C   0  0
    3.1350    6.9750    0.0000 C   0  0
    2.2690    5.4750    0.0000 C   0  0
    2.2690    6.4750    0.0000 C   0  0
    4.0010    8.4750    0.0000 C   0  0
    0.5370    6.4750    0.0000 C   0  0
    5.7030   11.0120    0.0000 H   0  0
  7  1  1  1
  1 16  1  0
 14  2  1  1
  3 21  1  0
  3 24  1  0
  4 23  1  0
  4 25  1  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  6  7  1  0
  6  8  1  6
  7  9  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
Internal

> <Source_Id>
38796

> <Origin>
Internal

> <PreferredName>
desaltedFormOf_"Vernakalant"

> <Canonical_Smiles>
COc1ccc(CCO[C@@H]2CCCC[C@H]2N3CC[C@@H](O)C3)cc1OC

> <MMDid>
40358

> <Molecular_Formula>
C20H32NO4

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.240959

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  7 11  1  0
 11  8  1  1
  3 12  2  0
  4 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 11 23  1  0
 15 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  8 27  1  0
  9 27  1  0
 12 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
1

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10-Formyltetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(C[C@H]2CNC3=C(N2)C(=NC(=N)N3)O)C=O)C(=O)O

> <MMDid>
40359

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  4  9  2  0
  5  9  1  0
  7 10  1  0
M  END
> <Source_Id>
6

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Methylnicotinamide"

> <Canonical_Smiles>
CN1=CC=CC(=C1)C(=N)O

> <MMDid>
40360

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.071488

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  2  0
  4  7  2  0
  4  8  1  0
M  END
> <Source_Id>
14

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-2-Amino-3-oxobutanoate"

> <Canonical_Smiles>
CC(=O)[C@@H](N)C(=O)O

> <MMDid>
40361

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  1
  4 11  1  0
  5 11  1  0
  5 12  1  0
  8 13  1  0
  9 13  1  0
 10 13  2  0
 12 13  1  0
M  END
> <Source_Id>
20

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Deoxy-D-ribose 1-phosphate"

> <Canonical_Smiles>
OC[C@@H]1OC(C[C@H]1O)OP(=O)(O)O

> <MMDid>
40362

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  1
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
40

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Carboxy-2-hydroxy-4-methylpentanoate"

> <Canonical_Smiles>
CC(C)[C@H]([C@H](O)C(=O)O)C(=O)O

> <MMDid>
40363

> <Molecular_Formula>
C7H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.068475

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
42

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Carboxy-4-methyl-2-oxopentanoate"

> <Canonical_Smiles>
CC(C)[C@@H](C(=O)O)C(=O)C(=O)O

> <MMDid>
40364

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
M  END
> <Source_Id>
44

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Dehydroquinate"

> <Canonical_Smiles>
O[C@H]1C[C@@](O)(CC(=O)[C@@H]1O)C(=O)O

> <MMDid>
40365

> <Molecular_Formula>
C7H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.04774

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  1
  6 10  1  1
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
45

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Dehydroshikimate"

> <Canonical_Smiles>
O[C@H]1CC(=CC(=O)[C@@H]1O)C(=O)O

> <MMDid>
40366

> <Molecular_Formula>
C7H8O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
172.037175

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  3 13  1  0
  8 13  1  0
M  END
> <Source_Id>
49

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-isopropylmalate-methyl-ester"

> <Canonical_Smiles>
COC(=O)C(O)C(C(C)C)C(=O)O

> <MMDid>
40367

> <Molecular_Formula>
C8H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.084125

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  1
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
  5 16  1  0
  8 16  1  1
M  END
> <Source_Id>
63

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-amino-4-deoxychorismate"

> <Canonical_Smiles>
N[C@H]1C=CC(=C[C@@H]1OC(=C)C(=O)O)C(=O)O

> <MMDid>
40368

> <Molecular_Formula>
C10H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.063724

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Source_Id>
78

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Phospho-L-aspartate"

> <Canonical_Smiles>
N[C@H](CC(=O)OP(=O)(O)O)C(=O)O

> <MMDid>
40369

> <Molecular_Formula>
C4H8NO7P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

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1

> <O_Count>
7

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0

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0

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0

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1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

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0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

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0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

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0

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0

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0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

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0

> <Ba_Count>
0

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0

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0

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0

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0

> <Pm_Count>
0

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0

> <Eu_Count>
0

> <Gd_Count>
0

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0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

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0

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0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.003841

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  2  3  1  0
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  5 10  1  1
  6 11  2  0
  6 12  1  0
  1 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
92

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Phospho-D-gluconate"

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
40370

> <Molecular_Formula>
C6H13O10P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

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0

> <O_Count>
10

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0

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0

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0

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0

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0

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0

> <P_Count>
1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

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0

> <V_Count>
0

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0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

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0

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0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

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0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.024637

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  1
  5  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
M  END
> <Source_Id>
96

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-2-Aminoadipate"

> <Canonical_Smiles>
N[C@H](CCCC(=O)O)C(=O)O

> <MMDid>
40371

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

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4

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Zn_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <Sr_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Sb_Count>
0

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0

> <I_Count>
0

> <Xe_Count>
0

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0

> <Ba_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Er_Count>
0

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0

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0

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0

> <Hf_Count>
0

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0

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0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  8  5  1  1
  6  8  1  0
  5  9  1  0
  2 10  1  0
  3 10  1  0
  4 10  1  0
  6 10  1  0
  7 11  2  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 14  1  0
M  END
> <Source_Id>
122

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O-Acetylcarnitine"

> <Canonical_Smiles>
CC(=O)O[C@@H](CC(=O)O)CN(C)(C)C

> <MMDid>
40372

> <Molecular_Formula>
C9H18NO4

> <H_Count>
18

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0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

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1

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4

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Ni_Count>
0

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0

> <Zn_Count>
0

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0

> <Ge_Count>
0

> <As_Count>
0

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0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Cd_Count>
0

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0

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0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

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0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

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0

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0

> <Gd_Count>
0

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0

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0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

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0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.123584

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  3  5  2  0
  4  6  2  0
  1  7  1  0
  3  7  1  0
  1  8  1  0
  4  8  1  0
  2  9  2  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
M  END
> <Source_Id>
139

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Allantoate"

> <Canonical_Smiles>
OC(=N)NC(NC(=N)O)C(=O)O

> <MMDid>
40373

> <Molecular_Formula>
C4H8N4O4

> <H_Count>
8

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0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

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0

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0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

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0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.054556

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
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 10 11  1  0
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 11 14  1  0
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  3 27  1  0
  4 27  1  0
M  END
> <Source_Id>
140

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Adenosyl-L-methionine"

> <Canonical_Smiles>
CS(CC[C@@H](N)C(=O)O)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
40374

> <Molecular_Formula>
C15H23N6O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.145065

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  8  5  1  1
  8 10  1  0
 10 11  1  0
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  9 13  1  0
 11 14  1  0
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 12 16  1  0
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 13 18  2  0
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 10 21  1  1
 11 22  1  1
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 14 23  1  0
  1 24  1  0
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  5 24  1  0
M  END
> <Source_Id>
141

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Adenosylmethioninamine"

> <Canonical_Smiles>
CS(CCCN)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
40375

> <Molecular_Formula>
C14H23N6O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.155235

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  1  1
  2  6  2  0
  4  7  2  0
  4  8  1  0
M  END
> <Source_Id>
157

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Aspartate 4-semialdehyde"

> <Canonical_Smiles>
N[C@H](CC=O)C(=O)O

> <MMDid>
40376

> <Molecular_Formula>
C4H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

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0

> <V_Count>
0

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0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.042594

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  2  4  1  0
  5  6  2  0
  2  7  1  0
  5  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
M  END
> <Source_Id>
165

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Carbamoyl-L-aspartate"

> <Canonical_Smiles>
OC(=O)C[C@@H](NC(=N)O)C(=O)O

> <MMDid>
40377

> <Molecular_Formula>
C5H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

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0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.043323

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
M  END
> <Source_Id>
173

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Choline"

> <Canonical_Smiles>
CN(C)(C)CCO

> <MMDid>
40378

> <Molecular_Formula>
C5H14NO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
104.107539

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5 10  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  1  0
M  END
> <Source_Id>
174

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Choline phosphate"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)O

> <MMDid>
40379

> <Molecular_Formula>
C5H15NO4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.073871

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  1
  9 12  2  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
  5 16  1  0
  8 16  1  1
M  END
> <Source_Id>
175

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"chorismate"

> <Canonical_Smiles>
O[C@H]1C=CC(=C[C@@H]1OC(=C)C(=O)O)C(=O)O

> <MMDid>
40380

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  7 12  1  1
  1 13  1  0
  8 13  1  0
  5 14  1  0
  9 14  1  0
  6 15  1  0
  9 15  2  0
 10 16  1  0
 10 17  2  0
 11 18  1  0
 11 19  2  0
M  END
> <Source_Id>
178

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine"

> <Canonical_Smiles>
CNC(CCc1nc(C[C@@H](N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
40381

> <Molecular_Formula>
C11H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.132806

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  1
  2  6  1  0
  5  6  2  0
  3  7  2  0
  5  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
M  END
> <Source_Id>
212

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-Dihydroorotate"

> <Canonical_Smiles>
OC(=O)[C@H]1CC(=NC(=N1)O)O

> <MMDid>
40382

> <Molecular_Formula>
C5H6N2O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.032758

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
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 15 19  1  0
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  9 21  1  0
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  7 23  2  0
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  7 24  1  0
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  8 25  2  0
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  3 26  2  0
  4 26  1  0
 19 26  1  1
  8 27  1  0
 18 27  1  0
 20 27  1  1
 13 28  1  1
 14 29  1  1
 15 30  1  1
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 21 32  1  0
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  5 38  1  0
  6 39  1  0
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 38 43  1  0
 42 43  1  0
 36 44  1  0
 37 44  2  0
 39 44  1  0
 42 44  1  0
M  END
> <Source_Id>
218

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Deamino-NAD+"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)N5=CC=CC(=C5)C(=O)O)[C@H](O)[C@@H]3O

> <MMDid>
40383

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.100968

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
  1  5  2  0
  3  6  1  1
  4  7  1  1
  2 11  1  0
  8 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  1  0
M  END
> <Source_Id>
233

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Erythrose 4-phosphate"

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)C=O

> <MMDid>
40384

> <Molecular_Formula>
C4H9O7P

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.008592

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  2  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  7  2  0
  3  8  1  0
  4  8  1  0
  5  9  1  1
  6 10  1  1
  2 14  1  0
 11 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  1  0
M  END
> <Source_Id>
234

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate"

> <Canonical_Smiles>
O[C@@H](COP(=O)(O)O)[C@H](O)c1cnc[nH]1

> <MMDid>
40385

> <Molecular_Formula>
C6H11N2O6P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.035475

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  6  8  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  3  9  1  0
  4  9  1  0
  6 10  1  0
  8 11  1  1
  5 14  1  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
 14 16  1  0
 15 16  1  0
M  END
> <Source_Id>
262

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sn-Glycero-3-phosphocholine"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@@H](O)CO

> <MMDid>
40386

> <Molecular_Formula>
C8H21NO6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.110651

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  1  0
  1  6  1  0
  2  6  2  0
  5  7  1  1
  2  8  1  0
  4  8  2  0
  4  9  1  0
  6  9  1  0
  3 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
308

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Histidinol phosphate"

> <Canonical_Smiles>
N[C@@H](COP(=O)(O)O)Cc1cnc[nH]1

> <MMDid>
40387

> <Molecular_Formula>
C6H12N3O4P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.056544

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  1  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  2  0
 18 25  1  0
 20 25  1  0
  8 26  1  0
  9 26  2  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  1  0
 14 29  2  0
 17 30  2  0
 18 31  2  0
 19 32  1  0
 19 33  2  0
M  END
> <Source_Id>
353

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-Methenyltetrahydrofolate"

> <Canonical_Smiles>
NC1=NC2=C(N3C=N(C[C@@H]3CN2)c4ccc(cc4)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N1

> <MMDid>
40388

> <Molecular_Formula>
C20H22N7O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.163158

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  1  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  2  0
 18 25  1  0
 20 25  1  0
  8 26  1  0
  9 26  1  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 19 33  1  0
M  END
> <Source_Id>
360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-Methylenetetrahydrofolate"

> <Canonical_Smiles>
NC1=NC2=C(N3CN(CC3CN2)c4ccc(cc4)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N1

> <MMDid>
40389

> <Molecular_Formula>
C20H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.170983

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  1
  6  8  2  0
  6  9  1  0
  1 10  1  0
  2 10  1  0
  4 10  1  0
M  END
> <Source_Id>
361

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Methyl-L-methionine"

> <Canonical_Smiles>
CS(C)CC[C@@H](N)C(=O)O

> <MMDid>
40390

> <Molecular_Formula>
C6H14NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.074525

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  2  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  1  0
 35 43  2  0
 38 43  1  0
 42 43  1  0
 36 44  1  0
 37 44  2  0
 39 44  1  0
 42 44  1  0
M  END
> <Source_Id>
366

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinamide adenine dinucleotide"

> <Canonical_Smiles>
NC(=O)C1=CN(=CC=C1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

> <MMDid>
40391

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.116952

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
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  4 27  1  0
 20 27  1  1
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 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 18 32  2  0
  5 40  1  0
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 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
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 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 41 48  1  0
 45 48  1  0
M  END
> <Source_Id>
368

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinamide adenine dinucleotide phosphate"

> <Canonical_Smiles>
NC(=O)C1=CN(=CC=C1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@@H]([C@@H](OP(=O)(O)O)[C@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

> <MMDid>
40392

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.083284

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
  3 12  2  0
  4 12  1  0
 10 12  1  1
  8 13  1  1
  9 14  1  1
 11 15  2  0
 11 16  1  0
  5 20  1  0
  7 21  1  0
 10 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source_Id>
372

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinate D-ribonucleotide"

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)O)N2=CC=CC(=C2)C(=O)O

> <MMDid>
40393

> <Molecular_Formula>
C11H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.048446

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  3  7  1  0
  4  8  1  1
  5  9  2  0
  5 10  1  0
M  END
> <Source_Id>
391

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-Pantoate"

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=O)O

> <MMDid>
40394

> <Molecular_Formula>
C6H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
148.07356

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  2  0
M  END
> <Source_Id>
405

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-Pantothenate"

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O

> <MMDid>
40395

> <Molecular_Formula>
C9H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.110674

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  1  6  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  3 10  1  0
  4 10  1  0
 10  5  1  1
  9 10  1  0
  6 11  1  1
  7 12  2  0
  8 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
M  END
> <Source_Id>
407

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prephenate"

> <Canonical_Smiles>
O[C@@H]1C=C[C@](CC(=O)C(=O)O)(C=C1)C(=O)O

> <MMDid>
40396

> <Molecular_Formula>
C10H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.04774

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
  7 13  1  0
 11 13  1  1
  9 14  1  1
 10 15  1  1
 12 16  2  0
 12 17  1  0
  5 21  1  0
  8 22  1  0
 11 22  1  0
 18 23  2  0
 19 23  1  0
 20 23  1  0
 21 23  1  0
M  END
> <Source_Id>
412

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-(5-Phospho-D-ribosyl)anthranilate"

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@@H](Nc2ccccc2C(=O)O)O[C@H]1COP(=O)(O)O

> <MMDid>
40397

> <Molecular_Formula>
C12H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
349.056271

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  1
  5 14  1  0
  8 15  1  1
  9 16  1  1
 10 17  1  0
  7 18  1  0
 11 18  1  0
M  END
> <Source_Id>
435

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Ribosylnicotinamide"

> <Canonical_Smiles>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2=CC=CC(=C2)C(=N)O

> <MMDid>
40398

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.098098

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  1
  5  9  1  1
  6 10  1  1
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Shikimate"

> <Canonical_Smiles>
O[C@H]1CC(=C[C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
40399

> <Molecular_Formula>
C7H10O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.052825

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 17  1  0
  7 18  1  0
 11 18  1  0
M  END
> <Source_Id>
466

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin"

> <Canonical_Smiles>
CC1=C(CCO)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40400

> <Molecular_Formula>
C12H17N4OS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.112307

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  END
> <Source_Id>
467

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin monophosphate"

> <Canonical_Smiles>
CC1=C(CCOP(=O)(O)O)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40401

> <Molecular_Formula>
C12H18N4O4PS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.078639

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  2  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 24  1  0
 17 27  1  0
 18 27  1  0
 19 27  2  0
 25 27  1  0
 20 28  1  0
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 24 28  1  0
 26 28  1  0
 22 29  1  0
 23 29  2  0
 25 29  1  0
 26 29  1  0
  7 30  1  0
 11 30  1  0
M  END
> <Source_Id>
469

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin triphosphate"

> <Canonical_Smiles>
CC1=C(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40402

> <Molecular_Formula>
C12H20N4O10P3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.011303

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  END
> <Source_Id>
500

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Galacturonate"

> <Canonical_Smiles>
O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
40403

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  6  3  1  1
  6  7  1  0
  5  8  1  0
  6  8  1  0
  4  9  2  0
  5 10  2  0
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
520

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-L-glutamate 5-semialdehyde"

> <Canonical_Smiles>
CC(=O)N[C@H](CCC=O)C(=O)O

> <MMDid>
40404

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  END
> <Source_Id>
521

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-L-glutamate"

> <Canonical_Smiles>
CC(=N[C@H](CCC(=O)O)C(=O)O)O

> <MMDid>
40405

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210911002D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
530

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme A"

> <Canonical_Smiles>
[Fe].CC(=CCC\C(=C\CC\C(=C\CCC(O)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
40406

> <Molecular_Formula>
C49H58FeN4O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.3752508

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
555

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxooctadecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
40407

> <Molecular_Formula>
C39H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.355445

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   25.0600  -20.1600    0.0000 C   0  0  2  0  0  0
   26.4600  -20.1600    0.0000 C   0  0  1  0  0  0
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   25.7600  -18.0600    0.0000 O   0  0
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   27.2300  -21.2800    0.0000 O   0  0
   28.1400  -18.4800    0.0000 C   0  0
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   29.4700  -18.4800    0.0000 O   0  0
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   30.8700  -19.8100    0.0000 O   0  0
   33.5300  -19.8100    0.0000 O   0  0
   24.5700  -16.1700    0.0000 C   0  0
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   23.3800  -14.1400    0.0000 C   0  0
   22.1900  -14.8400    0.0000 C   0  0
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   37.6600  -19.1100    0.0000 C   0  0  2  0  0  0
   38.0800  -20.3700    0.0000 C   0  0  2  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  1
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 33 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 39 43  2  0
 40 44  1  0
M  END
> <Source_Id>
564

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NAD+"

> <Canonical_Smiles>
NC(=O)C1=CC=CN(=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
40408

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.116952

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    4.2586   -0.3690    0.0000 C   0  0  1  0  0  0
    4.4552    0.9310    0.0000 N   0  0
    4.0241   -1.0931    0.0000 C   0  0  1  0  0  0
    3.6138    0.0966    0.0000 O   0  0
    3.7138    1.1655    0.0000 C   0  0
    4.9034    1.5621    0.0000 C   0  0
    3.2345   -1.0931    0.0000 C   0  0  1  0  0  0
    4.4828   -1.7207    0.0000 O   0  0
    2.9862   -0.3552    0.0000 C   0  0  1  0  0  0
    3.7103    1.9448    0.0000 C   0  0
    3.0345    0.7690    0.0000 N   0  0
    4.4448    2.1828    0.0000 N   0  0
    2.7862   -1.7310    0.0000 O   0  0
    4.4793   -2.7931    0.0000 P   0  0
    2.2552   -0.1276    0.0000 C   0  0
    3.0241    2.3345    0.0000 C   0  0
    2.3517    1.1483    0.0000 C   0  0
    4.4862   -3.7207    0.0000 O   0  0
    5.2759   -2.7966    0.0000 O   0  0
    3.7034   -2.7931    0.0000 O   0  0
    1.6241   -0.1000    0.0000 O   0  0
    2.3517    1.9379    0.0000 N   0  0
    3.0207    3.1138    0.0000 N   0  0
    0.7828   -0.0966    0.0000 P   0  0
   -0.2621   -0.0966    0.0000 O   0  0
    0.7828   -1.0000    0.0000 O   0  0
    0.7862    0.7793    0.0000 O   0  0
   -1.2345   -0.0966    0.0000 P   0  0
   -2.0759   -0.1000    0.0000 O   0  0
   -1.2310   -0.9621    0.0000 O   0  0
   -1.2345    0.7793    0.0000 O   0  0
   -2.8828   -0.0931    0.0000 C   0  0
   -3.6103   -0.3448    0.0000 C   0  0  1  0  0  0
   -4.2586    0.0862    0.0000 O   0  0
   -3.8138   -1.1414    0.0000 C   0  0  2  0  0  0
   -4.8828   -0.4000    0.0000 C   0  0  2  0  0  0
   -4.6207   -1.1552    0.0000 C   0  0  2  0  0  0
   -3.3552   -1.7069    0.0000 O   0  0
   -5.6724   -0.1655    0.0000 N   0  0
   -5.0552   -1.7655    0.0000 O   0  0
   -4.9586    0.2483    0.0000 C   0  0
   -6.3897    0.2483    0.0000 C   0  0
   -4.9586    1.0724    0.0000 C   0  0
   -6.3897    1.0724    0.0000 C   0  0
   -5.6724    1.4828    0.0000 C   0  0
   -4.2448    1.4828    0.0000 C   0  0
   -3.5310    1.0690    0.0000 N   0  0
   -4.2448    2.3103    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
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 15 21  1  0
 16 22  2  0
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 21 24  1  0
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 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
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 35 38  1  1
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 37 40  1  1
 39 41  1  0
 39 42  2  0
 41 43  2  0
 42 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 45  2  0
M  END
> <Source_Id>
567

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NADP+"

> <Canonical_Smiles>
NC(=O)C1=CN(=CC=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
40409

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.083284

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
   40.9246  -21.4585    0.0000 N   0  0
   41.9839  -22.1958    0.0000 C   0  0
   39.6254  -21.8740    0.0000 C   0  0  2  0  0  0
   41.3986  -20.0598    0.0000 C   0  0
   43.2186  -21.2888    0.0000 C   0  0
   42.1185  -23.6180    0.0000 N   0  0
   38.4900  -21.0254    0.0000 O   0  0
   39.1983  -23.1263    0.0000 C   0  0  1  0  0  0
   42.8442  -20.0657    0.0000 N   0  0
   44.4768  -21.8448    0.0000 C   0  0
   43.4468  -24.2091    0.0000 C   0  0
   37.3840  -21.8154    0.0000 C   0  0  1  0  0  0
   37.8171  -23.1263    0.0000 C   0  0  1  0  0  0
   39.6079  -24.4606    0.0000 O   0  0
   44.6348  -23.3311    0.0000 N   0  0
   45.5828  -21.0195    0.0000 N   0  0
   36.0849  -21.4058    0.0000 C   0  0
   37.3665  -24.4548    0.0000 O   0  0
   34.9729  -22.2426    0.0000 S   0  0
   33.7557  -21.5403    0.0000 C   0  0
   34.9149  -23.6354    0.0000 C   0  0
   32.5443  -22.2368    0.0000 C   0  0
   31.3387  -21.5403    0.0000 C   0  0  1  0  0  0
   30.1274  -22.2368    0.0000 C   0  0
   31.3387  -20.1360    0.0000 N   0  0
   28.9160  -21.5403    0.0000 O   0  0
   30.1274  -23.6354    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
575

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Adenosyl-L-methionine"

> <Canonical_Smiles>
CS(CC[C@H](N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
40410

> <Molecular_Formula>
C15H23N6O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.145065

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
   23.5610  -20.0692    0.0000 C   0  0
   22.3176  -20.6116    0.0000 C   0  0
   23.6554  -18.7138    0.0000 N   0  0
   24.8932  -20.5819    0.0000 C   0  0
   21.0380  -20.1008    0.0000 C   0  0
   24.9757  -18.3989    0.0000 C   0  0
   25.7023  -19.5467    0.0000 C   0  0
   19.8311  -20.7064    0.0000 C   0  0
   20.8234  -18.7501    0.0000 N   0  0
   25.4634  -17.1789    0.0000 C   0  0
   20.7289  -15.8224    0.0000 N   0  0
   18.8605  -19.8013    0.0000 C   0  0
   19.4915  -18.5297    0.0000 C   0  0
   24.9640  -15.9602    0.0000 C   0  0
   20.9016  -14.4719    0.0000 C   0  0
   19.3784  -16.0605    0.0000 C   0  0
   18.9504  -17.3284    0.0000 C   0  0
   25.5764  -14.7284    0.0000 C   0  0
   23.6193  -15.7513    0.0000 N   0  0
   19.6699  -13.8957    0.0000 C   0  0
   22.1334  -13.8129    0.0000 C   0  0
   18.7370  -14.8707    0.0000 C   0  0
   24.6071  -13.7885    0.0000 C   0  0
   23.3999  -14.4195    0.0000 C   0  0
   19.6583  -12.5218    0.0000 C   0  0
   17.3689  -14.8707    0.0000 C   0  0
   24.5955  -12.4144    0.0000 C   0  0
   20.8428  -11.8212    0.0000 C   0  0
   26.9329  -14.5028    0.0000 C   0  0
   27.8476  -15.6139    0.0000 C   0  0
   24.8561  -22.0262    0.0000 C   0  0
   26.0978  -22.7767    0.0000 C   0  0
   26.0613  -24.2198    0.0000 C   0  0
   27.3028  -24.9704    0.0000 O   0  0
   24.7973  -24.9194    0.0000 O   0  0
   19.7760  -22.0512    0.0000 C   0  0
   18.5784  -22.6830    0.0000 C   0  0
   18.5234  -24.0277    0.0000 C   0  0
   17.3258  -24.6524    0.0000 O   0  0
   19.6591  -24.7546    0.0000 O   0  0
   17.4184  -19.8676    0.0000 C   0  0
   27.0111  -19.6099    0.0000 C   0  0
   22.1508  -17.2693    0.0000 Fe  0  0
 11 16  1  0
 13 17  2  0
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 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
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  6  7  1  0
 12 13  1  0
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 25 28  2  0
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 29 30  2  0
  1  2  2  0
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  1  3  1  0
 31 32  1  0
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 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
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  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
M  END
> <Source_Id>
585

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=N/C/1=C\c3c(C)c(C=C)c4\C=C\5/N=C(\C=C\6/N([Fe]n34)\C(=C/2)\C(=C6C)CCC(=O)O)C(=C5C)C=C

> <MMDid>
40411

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.1819708

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
   -1.3586    0.2966    0.0000 N   0  0
   -0.7759   -0.2897    0.0000 C   0  0
   -2.0724    0.7069    0.0000 C   0  0
   -0.9759    1.0345    0.0000 C   0  0
   -0.0379    0.0828    0.0000 C   0  0
   -0.9069   -1.1035    0.0000 C   0  0
   -2.7862    0.2931    0.0000 C   0  0
   -0.1621    0.9000    0.0000 S   0  0
    0.6966   -0.2931    0.0000 C   0  0
   -2.7862   -0.5345    0.0000 C   0  0
   -3.5103    0.7069    0.0000 C   0  0
    1.3897    0.1517    0.0000 C   0  0
   -3.5103   -0.9586    0.0000 N   0  0
   -2.0724   -0.9517    0.0000 N   0  0
   -4.2241    0.2931    0.0000 N   0  0
    2.1241   -0.2241    0.0000 O   0  0
   -4.2241   -0.5345    0.0000 C   0  0
    2.8172    0.2207    0.0000 P   0  0
   -4.9379   -0.9483    0.0000 C   0  0
    3.5483   -0.1552    0.0000 O   0  0
    3.0690   -0.5655    0.0000 O   0  0
    2.7759    1.0448    0.0000 O   0  0
    4.2448    0.2897    0.0000 P   0  0
    4.9759   -0.0862    0.0000 O   0  0
    4.4966   -0.4931    0.0000 O   0  0
    4.2034    1.1138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 18 21  1  0
 18 22  2  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
  5  8  1  0
 15 17  1  0
M  END
> <Source_Id>
610

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin diphosphate"

> <Canonical_Smiles>
CC1=C(CCOP(=O)(O)OP(=O)(O)O)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40412

> <Molecular_Formula>
C12H19N4O7P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.044971

$$$$

  SciTegic01210911002D

109119  0  0  1  0            999 V2000
   25.6466  -31.0247    0.0000 Co  0  0
   24.3176  -29.7635    0.0000 N   0  0
   24.3176  -32.4212    0.0000 N   0  0
   27.0204  -29.8085    0.0000 N   0  0
   26.9904  -32.3911    0.0000 N   0  0
   27.7604  -41.1482    0.0000 N   0  0
   23.0941  -29.9585    0.0000 C   0  0  1  0  0  0
   24.5354  -28.5473    0.0000 C   0  0
   23.0941  -32.2409    0.0000 C   0  0
   24.5203  -33.6448    0.0000 C   0  0
   26.7576  -28.5847    0.0000 C   0  0
   28.2666  -29.9211    0.0000 C   0  0
   26.7727  -33.5997    0.0000 C   0  0
   28.2366  -32.2259    0.0000 C   0  0
   28.9241  -41.5161    0.0000 C   0  0
   27.0471  -42.1393    0.0000 C   0  0
   22.5308  -28.8399    0.0000 C   0  0  2  0  0  0
   21.8777  -30.2890    0.0000 C   0  0
   23.4243  -27.9690    0.0000 C   0  0  2  0  0  0
   25.6540  -28.1269    0.0000 C   0  0
   22.5308  -33.3445    0.0000 C   0  0  1  0  0  0
   23.4243  -34.2230    0.0000 C   0  0  1  0  0  0
   25.6540  -34.0802    0.0000 C   0  0
   27.8388  -27.9690    0.0000 C   0  0  2  0  0  0
   28.7622  -28.7874    0.0000 C   0  0  2  0  0  0
   28.7247  -31.0698    0.0000 C   0  0
   27.8538  -34.1930    0.0000 C   0  0  2  0  0  0
   28.7622  -33.3445    0.0000 C   0  0
   28.9165  -42.7399    0.0000 C   0  0
   29.9752  -40.9155    0.0000 C   0  0
   27.7604  -43.1227    0.0000 N   0  0
   19.6822  -28.8325    0.0000 C   0  0
   22.2005  -27.6313    0.0000 C   0  0
   23.4468  -26.7304    0.0000 C   0  0
   25.6466  -26.8730    0.0000 C   0  0
   21.1945  -33.4721    0.0000 C   0  0
   23.0593  -36.4342    0.0000 C   0  0
   24.3231  -36.9807    0.0000 C   0  0
   25.6466  -35.3190    0.0000 C   0  0
   27.8312  -26.7154    0.0000 C   0  0
   26.4274  -25.6164    0.0000 C   0  0
   30.0084  -28.7800    0.0000 C   0  0
   27.9814  -35.4316    0.0000 C   0  0
   29.9633  -33.0293    0.0000 C   0  0
   29.2200  -34.5156    0.0000 C   0  0
   29.9752  -43.3480    0.0000 C   0  0
   31.0338  -41.5161    0.0000 C   0  0
   22.1686  -45.3058    0.0000 C   0  0  2  0  0  0
   19.0741  -27.7589    0.0000 C   0  0
   22.3808  -26.1073    0.0000 C   0  0
   20.7590  -34.6208    0.0000 C   0  0
   21.8381  -36.7773    0.0000 C   0  0
   28.9048  -26.0923    0.0000 C   0  0
   30.6091  -27.6988    0.0000 C   0  0
   29.1075  -35.9421    0.0000 C   0  0
   31.0338  -42.7399    0.0000 C   0  0
   32.0923  -40.9155    0.0000 C   0  0
   21.8007  -44.1347    0.0000 C   0  0
   21.1099  -45.9065    0.0000 O   0  0
   17.8353  -27.7439    0.0000 N   0  0
   19.6972  -26.6927    0.0000 O   0  0
   22.3958  -24.8611    0.0000 C   0  0
   19.5354  -34.8235    0.0000 N   0  0
   21.5400  -35.5668    0.0000 O   0  0
   21.8307  -38.0236    0.0000 C   0  0
   28.8974  -24.8461    0.0000 N   0  0
   29.9860  -26.7078    0.0000 O   0  0
   31.8553  -27.6914    0.0000 C   0  0
   29.2277  -37.1733    0.0000 C   0  0
   32.0923  -43.3480    0.0000 C   0  0
   20.5695  -44.1197    0.0000 C   0  0
   22.5289  -43.1587    0.0000 O   0  0
   20.1941  -45.2758    0.0000 C   0  0  2  0  0  0
   21.3223  -24.2377    0.0000 N   0  0
   23.4768  -24.2528    0.0000 O   0  0
   20.7571  -38.6467    0.0000 N   0  0
   22.8893  -38.6543    0.0000 O   0  0
   32.4710  -26.6102    0.0000 N   0  0
   32.4858  -28.7724    0.0000 O   0  0
   28.2142  -37.8866    0.0000 N   0  0
   30.3687  -37.6915    0.0000 O   0  0
   19.8636  -43.1212    0.0000 O   0  0
   18.9403  -45.6962    0.0000 C   0  0
   20.7571  -39.9306    0.0000 C   0  0
   18.5048  -42.5206    0.0000 P   0  0
   18.6851  -46.9875    0.0000 O   0  0
   19.6385  -40.5761    0.0000 C   0  0
   19.6459  -41.8600    0.0000 O   0  0
   17.3638  -41.8600    0.0000 O   0  0
   17.5739  -43.4515    0.0000 O   0  0
   18.5349  -39.9306    0.0000 C   0  0
   33.2373  -32.0601    0.0000 C   0  0  1  0  0  0
   34.2582  -31.3168    0.0000 O   0  0
   33.6350  -33.2613    0.0000 C   0  0  2  0  0  0
   35.3093  -32.1052    0.0000 C   0  0  2  0  0  0
   34.9113  -33.2613    0.0000 C   0  0  2  0  0  0
   33.2222  -34.4774    0.0000 O   0  0
   36.4954  -31.7222    0.0000 N   0  0
   35.5196  -34.3124    0.0000 O   0  0
   37.4791  -32.4054    0.0000 C   0  0
   36.9385  -30.4309    0.0000 C   0  0
   38.6202  -31.5646    0.0000 C   0  0
   37.5991  -33.7193    0.0000 N   0  0
   38.2749  -30.4385    0.0000 N   0  0
   39.7839  -32.0825    0.0000 C   0  0
   38.8303  -34.2597    0.0000 C   0  0
   39.9339  -33.4489    0.0000 N   0  0
   40.8048  -31.3168    0.0000 N   0  0
   31.9159  -31.0056    0.0000 C   0  0
  1  3  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  2  0
  5 13  2  0
  5 14  1  0
  6 15  1  0
  6 16  2  0
  7 17  1  0
  7 18  1  6
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  2  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 17 33  1  6
 19 34  1  6
 20 35  1  0
 21 36  1  1
 22 37  1  6
 22 38  1  1
 23 39  1  0
 24 40  1  1
 24 41  1  6
 25 42  1  6
 27 43  1  6
 28 44  1  0
 28 45  1  0
 29 46  1  0
 30 47  2  0
 31 48  1  0
 32 49  1  0
 34 50  1  0
 36 51  1  0
 37 52  1  0
 40 53  1  0
 42 54  1  0
 43 55  1  0
 46 56  2  0
 47 57  1  0
 48 58  1  0
 48 59  1  1
 49 60  1  0
 49 61  2  0
 50 62  1  0
 51 63  1  0
 51 64  2  0
 52 65  1  0
 53 66  1  0
 53 67  2  0
 54 68  1  0
 55 69  1  0
 56 70  1  0
 58 71  1  0
 58 72  1  0
 73 59  1  1
 62 74  1  0
 62 75  2  0
 65 76  1  0
 65 77  2  0
 68 78  1  0
 68 79  2  0
 69 80  1  0
 69 81  2  0
 71 82  1  0
 73 83  1  0
 76 84  1  0
 82 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 85 89  1  0
 85 90  2  0
 87 91  1  0
  7  9  1  0
 11 20  2  0
 13 23  1  0
 14 26  2  0
 17 19  1  0
 21 22  1  0
 24 25  1  0
 27 28  1  0
 29 31  1  0
 47 56  1  0
 71 73  1  0
 87 88  1  0
 92 93  1  0
 92 94  1  0
 93 95  1  0
 94 96  1  0
 94 97  1  6
 95 98  1  1
 96 99  1  6
 98100  1  0
 98101  1  0
100102  2  0
100103  1  0
101104  2  0
102105  1  0
103106  2  0
105107  2  0
105108  1  0
 95 96  1  0
102104  1  0
106107  1  0
 92109  1  1
  1109  1  0
M  END
> <Source_Id>
698

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobamide coenzyme"

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)/C/1=C(/C)\C6=N\C(=C/C7=N\C(=C(\C)/C8=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]8CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]7CCC(
=O)N)\C(C)(C)[C@@H]6CCC(=O)N)OP(=O)(O)OC9[C@H](CO)O[C@@H](C9O)n%10cnc%11cc(C)c(C)cc%10%11

> <MMDid>
40413

> <Molecular_Formula>
C72H101CoN18O17P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1579.6661742

$$$$

  SciTegic01210911002D

 81 89  0  0  1  0            999 V2000
    0.5448    1.1448    0.0000 Co  0  0
   -0.0759    1.7379    0.0000 N   0  0
   -0.0793    0.4931    0.0000 N   0  0
    1.1897    1.7172    0.0000 N   0  0
    1.1793    0.5069    0.0000 N   0  0
   -0.6483    1.6448    0.0000 C   0  0  1  0  0  0
    0.0276    2.3069    0.0000 C   0  0
   -0.6483    0.5759    0.0000 C   0  0
    0.0207   -0.0793    0.0000 C   0  0
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    1.7724    1.6621    0.0000 C   0  0
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    1.7586    0.5862    0.0000 C   0  0
   -0.9138    2.1690    0.0000 C   0  0  2  0  0  0
   -1.2172    1.4931    0.0000 C   0  0
   -0.4931    2.5793    0.0000 C   0  0  2  0  0  0
    0.5517    2.5035    0.0000 C   0  0
   -0.9138    0.0552    0.0000 C   0  0  1  0  0  0
   -0.4966   -0.3517    0.0000 C   0  0  1  0  0  0
    0.5517   -0.2862    0.0000 C   0  0
    1.5759    2.5759    0.0000 C   0  0  2  0  0  0
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    2.5897    2.1966    0.0000 C   0  0
    1.6414   -0.9241    0.0000 C   0  0
    2.5690    0.2034    0.0000 C   0  0
    2.2241   -0.4931    0.0000 C   0  0
   -1.7828    2.6759    0.0000 C   0  0
   -0.9862    3.4517    0.0000 C   0  0
   -1.7552   -0.4862    0.0000 C   0  0
   -1.0103   -1.2276    0.0000 C   0  0
    2.0759    3.4621    0.0000 C   0  0
    2.8759    2.7034    0.0000 C   0  0
    2.1724   -1.1621    0.0000 C   0  0
   -2.3621    2.6793    0.0000 N   0  0
   -1.7897    3.3138    0.0000 O   0  0
   -0.9793    4.0345    0.0000 C   0  0
   -2.3276   -0.5759    0.0000 N   0  0
   -1.3897   -0.9276    0.0000 O   0  0
   -1.0138   -1.8103    0.0000 C   0  0
    2.0724    4.0414    0.0000 N   0  0
    2.5793    3.1690    0.0000 O   0  0
    3.4586    2.7069    0.0000 C   0  0
    2.2276   -1.7414    0.0000 C   0  0
   -1.4793    4.3310    0.0000 N   0  0
   -0.4690    4.3172    0.0000 O   0  0
   -1.5172   -2.1000    0.0000 N   0  0
   -0.5138   -2.1034    0.0000 O   0  0
    3.7483    3.2103    0.0000 N   0  0
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    2.7621   -1.9828    0.0000 O   0  0
   -1.5172   -2.7000    0.0000 C   0  0
   -2.0379   -3.0035    0.0000 C   0  0
   -2.0379   -3.6069    0.0000 O   0  0
   -2.5552   -2.7000    0.0000 C   0  0
   -2.5690   -3.9172    0.0000 P   0  0
   -1.9310   -4.2000    0.0000 O   0  0
   -3.1069   -3.6069    0.0000 O   0  0
   -3.0069   -4.3517    0.0000 O   0  0
   -1.6000   -4.6655    0.0000 C   0  0
   -1.7828   -5.2103    0.0000 C   0  0  1  0  0  0
   -1.0276   -4.6724    0.0000 C   0  0
   -1.3517   -5.5000    0.0000 O   0  0
   -2.3655   -5.4035    0.0000 C   0  0
   -0.8552   -5.2207    0.0000 C   0  0  2  0  0  0
   -0.6862   -4.2138    0.0000 O   0  0
   -2.4483   -5.7966    0.0000 C   0  0
   -0.3241   -5.4310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  2  0
  5 12  2  0
  5 13  1  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  1  0
  8 18  1  0
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 10 21  1  0
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 49 57  1  0
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 73 75  1  0
 74 76  1  1
 74 77  1  0
 75 78  1  0
 75 79  1  0
 77 80  1  0
 78 81  1  0
  6  8  1  0
 10 17  2  0
 12 20  1  0
 13 23  2  0
 14 16  1  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
 78 76  1  1
M  END
> <Source_Id>
711

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobamide"

> <Canonical_Smiles>
CC[C@@H]1O[C@H](O)C(O)C1OP(=O)(O)OC(C)CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([Co]468)[C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@
H]5CCC(=O)N

> <MMDid>
40414

> <Molecular_Formula>
C54H83CoN11O14P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
11

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.5190612

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    7.7238   -8.9135    0.0000 Fe  0  0
    8.7048   -8.9194    0.0000 C   0  0
    7.2924   -8.1595    0.0000 C   0  0
    9.4676   -8.9207    0.0000 N   0  0
    6.9159   -7.4974    0.0000 N   0  0
    7.2858   -9.6649    0.0000 C   0  0
    6.8970  -10.3220    0.0000 N   0  0
    6.8541   -8.9093    0.0000 C   0  0
    6.0918   -8.9023    0.0000 N   0  0
    8.1586   -9.6641    0.0000 C   0  0
    8.5341  -10.3287    0.0000 N   0  0
    8.1605   -8.1591    0.0000 C   0  0
    8.5380   -7.4978    0.0000 N   0  0
  6  7  3  0
  1  3  1  0
  1  8  1  0
  2  4  3  0
  8  9  3  0
  3  5  3  0
  1 10  1  0
 10 11  3  0
  1  6  1  0
  1 12  1  0
  1  2  1  0
 12 13  3  0
M  END
> <Source_Id>
789

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ferricyanide"

> <Canonical_Smiles>
N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N

> <MMDid>
40415

> <Molecular_Formula>
C6FeN6

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.9580588

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   -2.3448    1.3379    0.0000 N   0  0
   -3.0414    1.7414    0.0000 C   0  0
   -1.5103    1.7483    0.0000 C   0  0
   -2.3310    0.5448    0.0000 C   0  0
   -3.0414    2.5414    0.0000 C   0  0
   -3.7345    1.3379    0.0000 C   0  0
   -0.8448    1.3310    0.0000 C   0  0
   -1.5103    2.5069    0.0000 C   0  0
   -0.8483    0.5483    0.0000 N   0  0
   -2.3448    2.9483    0.0000 N   0  0
   -3.7345    2.9345    0.0000 N   0  0
   -4.4207    1.7414    0.0000 N   0  0
   -3.7379    0.5483    0.0000 O   0  0
   -0.2897   -0.0172    0.0000 C   0  0
   -4.4207    2.5379    0.0000 C   0  0
   -0.4966   -0.7759    0.0000 C   0  0
    0.4690    0.1862    0.0000 C   0  0
   -5.1000    2.9345    0.0000 N   0  0
    0.0586   -1.3414    0.0000 C   0  0
    1.0276   -0.3690    0.0000 C   0  0
    0.8241   -1.1310    0.0000 C   0  0
    1.3793   -1.6931    0.0000 C   0  0
    2.4035   -1.4517    0.0000 N   0  0
    1.0828   -2.5172    0.0000 O   0  0
    3.0759   -1.8586    0.0000 C   0  0  1  0  0  0
    3.7655   -1.4724    0.0000 C   0  0
    3.0621   -2.6483    0.0000 C   0  0
    4.4448   -1.8793    0.0000 C   0  0
    3.7414   -3.0552    0.0000 O   0  0
    2.3724   -3.0310    0.0000 O   0  0
    5.1379   -1.5000    0.0000 C   0  0
    5.8103   -1.9069    0.0000 O   0  0
    5.0897   -0.8069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  2  0
  9 14  1  0
 11 15  2  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 26 28  1  0
 27 29  1  0
 27 30  2  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
  7  9  1  0
  8 10  1  0
 12 15  1  0
 20 21  2  0
M  END
> <Source_Id>
858

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-Methenyltetrahydrofolate"

> <Canonical_Smiles>
NC1=NC2=C(C(=O)N1)N3=CN(CC3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
40416

> <Molecular_Formula>
C20H22N7O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.163158

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
   17.1724   -8.4700    0.0000 O   0  0
   18.3849   -9.1700    0.0000 C   0  0
   19.5973   -8.4700    0.0000 C   0  0
   20.8097   -9.1700    0.0000 C   0  0  3  0  0  0
   22.0222   -8.4700    0.0000 C   0  0
   18.3849  -10.5698    0.0000 O   0  0
   20.8097  -10.5699    0.0000 O   0  0
   23.2553   -9.1822    0.0000 N   0  0
   24.6015   -8.3460    0.0000 C   0  0
   23.2550  -10.5699    0.0000 C   0  0
   24.4509   -9.8727    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  4  7  1  4
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <Source_Id>
884

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Carnitine"

> <Canonical_Smiles>
CN(C)(C)CC(O)CC(=O)O

> <MMDid>
40417

> <Molecular_Formula>
C7H16NO3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.113019

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
   22.1792  -17.5279    0.0000 C   0  0
   21.5937  -16.3632    0.0000 N   0  0
   23.3555  -17.5332    0.0000 C   0  0
   23.0573  -15.2579    0.0000 C   0  0
   20.3144  -17.2631    0.0000 C   0  0
   20.8836  -14.9705    0.0000 C   0  0
   23.9518  -16.5087    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
M  END
> <Source_Id>
946

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Betaine aldehyde"

> <Canonical_Smiles>
CN(C)(C)CC=O

> <MMDid>
40418

> <Molecular_Formula>
C5H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.091889

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
   -0.4414    0.0897    0.0000 P   0  0
   -0.4552    0.9103    0.0000 O   0  0
   -0.4379   -0.7345    0.0000 O   0  0
   -1.2517    0.0931    0.0000 O   0  0
    0.3621    0.0966    0.0000 O   0  0
   -0.0483    1.6310    0.0000 C   0  0
    0.2586   -1.1448    0.0000 C   0  0
   -0.4586    2.3483    0.0000 C   0  0  1  0  0  0
    0.2621   -1.9690    0.0000 C   0  0
   -0.0517    3.0690    0.0000 C   0  0
   -1.2724    2.3448    0.0000 O   0  0
    0.9655   -2.3793    0.0000 N   0  0
   -0.4655    3.7862    0.0000 O   0  0
    0.9690   -3.2069    0.0000 C   0  0
    1.6621   -1.9655    0.0000 C   0  0
    0.3966   -2.9655    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  6
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
M  END
> <Source_Id>
995

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sn-glycero-3-Phosphocholine"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@H](O)CO

> <MMDid>
40419

> <Molecular_Formula>
C8H21NO6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.110651

$$$$

  SciTegic01210911002D

  2  1  0  0  0  0            999 V2000
   -0.4138   -0.0034    0.0000 O   0  0
    0.4138    0.0034    0.0000 O   0  0
  1  2  2  0
M  RAD  1   2   2
M  END
> <Source_Id>
1015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O2.-"

> <Canonical_Smiles>
O=[O]

> <MMDid>
40420

> <Molecular_Formula>
O2

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
31.98983

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   31.3662  -15.7713    0.0000 N   0  0
   30.0919  -15.3680    0.0000 C   0  0
   31.0214  -18.0103    0.0000 C   0  0  2  0  0  0
   32.1320  -14.6782    0.0000 C   0  0
   30.0802  -14.0350    0.0000 C   0  0
   28.9169  -16.0519    0.0000 N   0  0
   29.9224  -17.2094    0.0000 O   0  0
   30.6239  -19.2672    0.0000 C   0  0  1  0  0  0
   31.3488  -13.6200    0.0000 N   0  0
   28.9052  -13.3569    0.0000 C   0  0
   27.7419  -15.3972    0.0000 C   0  0
   28.8350  -17.9869    0.0000 C   0  0  1  0  0  0
   29.2617  -19.2672    0.0000 C   0  0  1  0  0  0
   31.4130  -20.3543    0.0000 O   0  0
   27.7359  -14.0409    0.0000 N   0  0
   28.8993  -12.0883    0.0000 N   0  0
   27.3624  -17.5193    0.0000 C   0  0
   28.4842  -20.3543    0.0000 O   0  0
   26.2809  -17.4725    0.0000 O   0  0
   24.7669  -17.4668    0.0000 P   0  0
   22.9606  -17.4725    0.0000 O   0  0
   24.7669  -19.0334    0.0000 O   0  0
   24.7669  -15.9702    0.0000 O   0  0
   21.2829  -17.4668    0.0000 P   0  0
   19.8389  -17.4785    0.0000 O   0  0
   21.2887  -18.9574    0.0000 O   0  0
   21.2829  -15.9644    0.0000 O   0  0
   18.5118  -17.5309    0.0000 C   0  0
   17.2666  -17.9693    0.0000 C   0  0  1  0  0  0
   16.1501  -17.2269    0.0000 O   0  0
   16.9101  -19.3314    0.0000 C   0  0  2  0  0  0
   15.0744  -18.0628    0.0000 C   0  0  2  0  0  0
   15.5245  -19.3665    0.0000 C   0  0  2  0  0  0
   17.7109  -20.3252    0.0000 O   0  0
   13.7475  -16.7709    0.0000 N   0  0
   14.7705  -20.4188    0.0000 O   0  0
   14.7764  -16.0168    0.0000 C   0  0
   12.4673  -16.0693    0.0000 C   0  0
   14.7822  -14.6665    0.0000 C   0  0
   12.4496  -14.8067    0.0000 C   0  0
   13.5838  -14.0701    0.0000 C   0  0
   15.8987  -13.9299    0.0000 C   0  0
   15.8987  -12.7373    0.0000 O   0  0
   17.0971  -14.5319    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  2  0
 37 39  2  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 41  2  0
M  END
> <Source_Id>
1107

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Deamino-NAD+"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5=CC=CC(=C5)C(=O)O)[C@@H](O)[C@H]3O

> <MMDid>
40421

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.100968

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   -0.3724    0.0000    0.0000 C   0  0
    0.3724    0.0034    0.0000 C   0  0
   -0.7483   -0.6586    0.0000 C   0  0
   -0.7448    0.6552    0.0000 C   0  0
    0.7724    0.6793    0.0000 C   0  0
    0.7586   -0.6483    0.0000 C   0  0
   -1.5000   -0.6621    0.0000 C   0  0
   -1.5069    0.6483    0.0000 C   0  0
    1.5103    0.6690    0.0000 C   0  0
    1.5103   -0.6448    0.0000 C   0  0
   -1.8828   -0.0103    0.0000 N   0  0
    1.8862    0.0138    0.0000 N   0  0
   -2.6345   -0.0138    0.0000 C   0  0
    2.6345    0.0138    0.0000 C   0  0
   -3.0138    0.6345    0.0000 C   0  0
    3.0103   -0.6379    0.0000 C   0  0
   -2.6448    1.2862    0.0000 C   0  0
   -3.7586    0.6276    0.0000 C   0  0
    2.6345   -1.2897    0.0000 C   0  0
    3.7552   -0.6379    0.0000 C   0  0
   -3.0172    1.9345    0.0000 C   0  0
   -4.1414    1.2724    0.0000 C   0  0
    3.0035   -1.9414    0.0000 C   0  0
    4.1345   -1.2862    0.0000 C   0  0
   -3.7724    1.9276    0.0000 C   0  0
    3.7586   -1.9379    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  9 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 16 20  2  0
 17 21  2  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 21 25  1  0
 23 26  1  0
  8 11  1  0
 10 12  1  0
 22 25  2  0
 24 26  2  0
M  END
> <Source_Id>
1142

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Benzyl viologen"

> <Canonical_Smiles>
C(c1ccccc1)N2=CC=C(C=C2)C3=CC=N(Cc4ccccc4)C=C3

> <MMDid>
40422

> <Molecular_Formula>
C24H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.178298

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   36.9743  -17.6149    0.0000 C   0  0
   36.9743  -19.0187    0.0000 C   0  0
   38.1900  -19.7206    0.0000 C   0  0
   39.4058  -19.0187    0.0000 C   0  0
   39.4058  -17.6149    0.0000 C   0  0
   38.1900  -16.9130    0.0000 C   0  0
   40.6402  -16.9020    0.0000 O   0  0
   40.6402  -15.4982    0.0000 C   0  0
   40.6402  -19.7316    0.0000 O   0  0
   38.1900  -21.1242    0.0000 O   0  0
   36.9574  -21.8359    0.0000 C   0  0
   35.7586  -16.9130    0.0000 C   0  0
   34.5598  -17.6053    0.0000 C   0  0
   33.3692  -16.9179    0.0000 C   0  0
   32.1748  -17.6078    0.0000 O   0  0
   33.3690  -15.5094    0.0000 O   0  0
   30.9820  -16.9192    0.0000 C   0  0
   29.7887  -17.6085    0.0000 C   0  0
   28.5954  -16.9195    0.0000 N   0  0
   27.4006  -17.6098    0.0000 C   0  0
   28.5954  -15.5195    0.0000 C   0  0
   28.9578  -18.2718    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  3 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <Source_Id>
1151

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sinapoylcholine"

> <Canonical_Smiles>
COc1cc(\C=C\C(=O)OCCN(C)(C)C)cc(OC)c1O

> <MMDid>
40423

> <Molecular_Formula>
C16H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.165449

$$$$

  SciTegic01210911002D

 92103  0  0  1  0            999 V2000
    0.2621    1.4724    0.0000 Co  0  0
   -0.3621    2.0655    0.0000 N   0  0
   -0.3621    0.8172    0.0000 N   0  0
    0.9069    2.0448    0.0000 N   0  0
    0.9000    0.8310    0.0000 N   0  0
    0.8931   -2.5207    0.0000 N   0  0
    2.3310    1.4724    0.0000 O   0  0
   -0.9310    1.9724    0.0000 C   0  0  1  0  0  0
   -0.2586    2.6345    0.0000 C   0  0
   -0.9310    0.9000    0.0000 C   0  0
   -0.2621    0.2448    0.0000 C   0  0
    0.7862    2.6172    0.0000 C   0  0
    1.4862    1.9897    0.0000 C   0  0
    0.7897    0.2621    0.0000 C   0  0
    1.4759    0.9103    0.0000 C   0  0
    1.4345   -2.6931    0.0000 C   0  0
    0.5586   -2.9862    0.0000 C   0  0
   -1.2000    2.4931    0.0000 C   0  0  2  0  0  0
   -1.5000    1.8172    0.0000 C   0  0
   -0.7793    2.9069    0.0000 C   0  0  2  0  0  0
    0.2655    2.8310    0.0000 C   0  0
   -1.2000    0.3793    0.0000 C   0  0  1  0  0  0
   -0.7793   -0.0241    0.0000 C   0  0  1  0  0  0
    0.2655    0.0414    0.0000 C   0  0
    1.2931    2.9069    0.0000 C   0  0  2  0  0  0
    1.7241    2.5207    0.0000 C   0  0  2  0  0  0
    1.7069    1.4483    0.0000 C   0  0
    1.3000   -0.0172    0.0000 C   0  0  2  0  0  0
    1.7276    0.3828    0.0000 C   0  0
    1.4379   -3.2655    0.0000 C   0  0
    1.9345   -2.4138    0.0000 C   0  0
    0.8931   -3.4483    0.0000 N   0  0
   -1.7793    2.5000    0.0000 C   0  0
   -1.3552    3.0586    0.0000 C   0  0
   -0.7690    3.4862    0.0000 C   0  0
    0.2621    3.4207    0.0000 C   0  0
   -1.8345    0.3828    0.0000 C   0  0
   -0.7828   -0.6069    0.0000 C   0  0
   -0.2207   -0.1759    0.0000 C   0  0
    0.2621   -0.5448    0.0000 C   0  0
    1.2897    3.4931    0.0000 C   0  0
    0.7241    3.0586    0.0000 C   0  0
    2.3069    2.5207    0.0000 C   0  0
    1.3586   -0.6000    0.0000 C   0  0
    2.2862    0.5310    0.0000 C   0  0
    1.9414   -0.1655    0.0000 C   0  0
    1.9345   -3.5552    0.0000 C   0  0
    2.4310   -2.6931    0.0000 C   0  0
   -1.1414   -4.9000    0.0000 C   0  0  2  0  0  0
   -2.0690    3.0000    0.0000 C   0  0
   -1.2690    3.7793    0.0000 C   0  0
   -2.0414   -0.1586    0.0000 C   0  0
   -1.2966   -0.9000    0.0000 C   0  0
    1.7897    3.7897    0.0000 C   0  0
    2.5931    3.0310    0.0000 C   0  0
    1.8862   -0.8379    0.0000 C   0  0
    2.4310   -3.2655    0.0000 C   0  0
    2.9241   -2.4138    0.0000 C   0  0
   -1.3138   -4.3483    0.0000 C   0  0
   -1.6379   -5.1759    0.0000 O   0  0
   -2.6448    3.0069    0.0000 N   0  0
   -1.7690    3.5000    0.0000 O   0  0
   -1.2621    4.3552    0.0000 C   0  0
   -2.6138   -0.2517    0.0000 N   0  0
   -1.6759   -0.6034    0.0000 O   0  0
   -1.2966   -1.4862    0.0000 C   0  0
    1.7897    4.3655    0.0000 N   0  0
    2.2966    3.5000    0.0000 O   0  0
    3.1759    3.0345    0.0000 C   0  0
    1.9448   -1.4172    0.0000 C   0  0
    2.9241   -3.5552    0.0000 C   0  0
   -1.8862   -4.3414    0.0000 C   0  0
   -0.9724   -3.8897    0.0000 O   0  0
   -2.0690   -4.8862    0.0000 C   0  0  2  0  0  0
   -1.7621    4.6586    0.0000 N   0  0
   -0.7552    4.6414    0.0000 O   0  0
   -1.8000   -1.7724    0.0000 N   0  0
   -0.7966   -1.7793    0.0000 O   0  0
    3.4655    3.5379    0.0000 N   0  0
    3.4724    2.5276    0.0000 O   0  0
    1.4690   -1.7517    0.0000 N   0  0
    2.4793   -1.6586    0.0000 O   0  0
   -2.2172   -3.8793    0.0000 O   0  0
   -2.6517   -5.0793    0.0000 C   0  0
   -1.8000   -2.3759    0.0000 C   0  0
   -2.8552   -3.5931    0.0000 P   0  0
   -2.7345   -5.4690    0.0000 O   0  0
   -2.3241   -2.6793    0.0000 C   0  0
   -2.3241   -3.2828    0.0000 O   0  0
   -3.3931   -3.2828    0.0000 O   0  0
   -3.2931   -4.0276    0.0000 O   0  0
   -2.8448   -2.3759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  2  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  2  0
  5 14  2  0
  5 15  1  0
  6 16  1  0
  6 17  2  0
  8 18  1  0
  8 19  1  6
  9 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  2  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 16 31  1  0
 17 32  1  0
 18 33  1  1
 18 34  1  6
 20 35  1  6
 21 36  1  0
 22 37  1  1
 23 38  1  6
 23 39  1  1
 24 40  1  0
 25 41  1  1
 25 42  1  6
 26 43  1  6
 28 44  1  6
 29 45  1  0
 29 46  1  0
 30 47  1  0
 31 48  2  0
 32 49  1  0
 33 50  1  0
 35 51  1  0
 37 52  1  0
 38 53  1  0
 41 54  1  0
 43 55  1  0
 44 56  1  0
 47 57  2  0
 48 58  1  0
 49 59  1  0
 49 60  1  1
 50 61  1  0
 50 62  2  0
 51 63  1  0
 52 64  1  0
 52 65  2  0
 53 66  1  0
 54 67  1  0
 54 68  2  0
 55 69  1  0
 56 70  1  0
 57 71  1  0
 59 72  1  0
 59 73  1  0
 74 60  1  1
 63 75  1  0
 63 76  2  0
 66 77  1  0
 66 78  2  0
 69 79  1  0
 69 80  2  0
 70 81  1  0
 70 82  2  0
 72 83  1  0
 74 84  1  0
 77 85  1  0
 83 86  1  0
 84 87  1  0
 85 88  1  0
 86 89  1  0
 86 90  1  0
 86 91  2  0
 88 92  1  0
  8 10  1  0
 12 21  2  0
 14 24  1  0
 15 27  2  0
 18 20  1  0
 22 23  1  0
 25 26  1  0
 28 29  1  0
 30 32  1  0
 48 57  1  0
 72 74  1  0
 88 89  1  0
M  END
> <Source_Id>
1186

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Aquacob(III)alamin"

> <Canonical_Smiles>
CC1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co]468(O)N%10=CN([C@H]%11O[C@@H](CO)C(OP(=O)(O)O1)C%11O)c%12cc(C)c(C)cc%10%12)[C@@](C)
(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
40424

> <Molecular_Formula>
C62H90CoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.5748992

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
   22.1995  -15.8663    0.0000 S   0  0
   23.5438  -14.9136    0.0000 C   0  0
   20.9571  -14.9355    0.0000 C   0  0
   22.1995  -17.4200    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
1194

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trimethylsulfonium"

> <Canonical_Smiles>
CS(C)C

> <MMDid>
40425

> <Molecular_Formula>
C3H9S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.042496

$$$$

  SciTegic01210911002D

 22 22  0  0  1  0            999 V2000
    0.7172    0.0069    0.0000 C   0  0  1  0  0  0
    0.0069    0.4172    0.0000 C   0  0  1  0  0  0
    0.7172   -0.8103    0.0000 C   0  0  2  0  0  0
    1.4276    0.4138    0.0000 O   0  0
   -0.7000    0.0069    0.0000 C   0  0  2  0  0  0
    0.0000    1.2310    0.0000 N   0  0
    0.0069   -1.2172    0.0000 C   0  0  1  0  0  0
    1.4207   -1.2172    0.0000 O   0  0
    2.2414    0.4172    0.0000 P   0  0
   -0.7000   -0.8103    0.0000 C   0  0  1  0  0  0
   -1.4069    0.4069    0.0000 O   0  0
   -0.7034    1.6414    0.0000 C   0  0
    0.0000   -2.1759    0.0000 O   0  0
    2.2379   -0.4000    0.0000 O   0  0
    3.0586    0.4172    0.0000 O   0  0
    2.2379    1.2310    0.0000 O   0  0
   -1.4069   -1.2172    0.0000 N   0  0
   -1.4069    1.2310    0.0000 N   0  0
   -0.7034    2.4586    0.0000 N   0  0
   -2.1138   -0.8138    0.0000 C   0  0
   -2.8207   -1.2207    0.0000 N   0  0
   -2.1138    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  0
  9 16  2  0
 10 17  1  1
 12 18  1  0
 12 19  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
  7 10  1  0
M  END
> <Source_Id>
1265

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Streptidine 6-phosphate"

> <Canonical_Smiles>
NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@H]1O

> <MMDid>
40426

> <Molecular_Formula>
C8H19N6O7P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.105286

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
    1.1828    0.4621    0.0000 N   0  0
    1.8069    0.0276    0.0000 C   0  0
    0.4207    0.2172    0.0000 C   0  0  2  0  0  0
    1.4621    1.2862    0.0000 C   0  0
    2.5345    0.5621    0.0000 C   0  0
    1.8897   -0.8103    0.0000 N   0  0
   -0.2517    0.7172    0.0000 O   0  0
    0.1655   -0.5207    0.0000 C   0  0  1  0  0  0
    2.3138    1.2793    0.0000 N   0  0
    3.2759    0.2345    0.0000 C   0  0
    2.6690   -1.1586    0.0000 C   0  0
   -0.9034    0.2517    0.0000 C   0  0  1  0  0  0
   -0.6483   -0.5207    0.0000 C   0  0  1  0  0  0
    0.4069   -1.3069    0.0000 O   0  0
    3.3724   -0.6414    0.0000 N   0  0
    3.9276    0.7207    0.0000 N   0  0
   -1.6690    0.4931    0.0000 C   0  0
   -0.9138   -1.3035    0.0000 O   0  0
   -2.3241    0.0000    0.0000 S   0  0
   -3.0414    0.4138    0.0000 C   0  0
   -2.2759   -0.8241    0.0000 C   0  0
   -3.7552    0.0034    0.0000 C   0  0
   -4.4655    0.4138    0.0000 C   0  0
   -5.1793    0.0034    0.0000 N   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
1276

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Adenosylmethioninamine"

> <Canonical_Smiles>
CS(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
40427

> <Molecular_Formula>
C14H23N6O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.155235

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
   -0.0310    0.5379    0.0000 C   0  0
   -1.0000   -0.0276    0.0000 N   0  0
    0.5103    0.1172    0.0000 C   0  0
   -1.6207   -0.3724    0.0000 C   0  0
   -0.6621   -0.9103    0.0000 C   0  0
   -1.7966    0.6586    0.0000 C   0  0
    1.1276    0.4690    0.0000 C   0  0
    1.7414    0.1172    0.0000 C   0  0
    1.7345   -0.5862    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source_Id>
1282

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Trimethylammoniobutanal"

> <Canonical_Smiles>
CN(C)(C)CCCC=O

> <MMDid>
40428

> <Molecular_Formula>
C7H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.123189

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
   -1.0621   -0.0552    0.0000 N   0  0
   -0.4103   -0.4310    0.0000 C   0  0
   -1.9517   -0.4310    0.0000 C   0  0
   -1.0690    0.8655    0.0000 C   0  0
   -1.9828    0.3241    0.0000 C   0  0
    0.2448   -0.0552    0.0000 C   0  0
    0.9034   -0.4310    0.0000 C   0  0
    1.5552   -0.0552    0.0000 C   0  0
    2.2172   -0.4310    0.0000 O   0  0
    1.5552    0.7034    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
1306

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Trimethylammoniobutanoate"

> <Canonical_Smiles>
CN(C)(C)CCCC(=O)O

> <MMDid>
40429

> <Molecular_Formula>
C7H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.118104

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
   23.0606  -17.6124    0.0000 C   0  0  2  0  0  0
   24.7849  -16.5135    0.0000 N   0  0
   21.9325  -16.7883    0.0000 O   0  0
   22.6456  -18.8925    0.0000 C   0  0  1  0  0  0
   25.9889  -15.8121    0.0000 C   0  0
   23.6042  -15.8121    0.0000 C   0  0
   20.8219  -17.5890    0.0000 C   0  0  1  0  0  0
   21.2545  -18.8925    0.0000 C   0  0  1  0  0  0
   23.4523  -19.9914    0.0000 O   0  0
   25.9889  -14.4270    0.0000 C   0  0
   23.6042  -14.4270    0.0000 C   0  0
   19.5303  -17.1799    0.0000 C   0  0
   20.4829  -20.0031    0.0000 O   0  0
   24.7849  -13.7489    0.0000 C   0  0
   27.0997  -13.7430    0.0000 C   0  0
   18.7119  -18.2730    0.0000 O   0  0
   28.2745  -14.4270    0.0000 O   0  0
   27.0880  -12.5212    0.0000 O   0  0
   17.3385  -18.2730    0.0000 P   0  0
   17.3442  -16.7887    0.0000 O   0  0
   17.3325  -19.6873    0.0000 O   0  0
   15.9240  -18.2613    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
  7  8  1  0
 11 14  2  0
M  END
> <Source_Id>
1309

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinate D-ribonucleotide"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2=CC=CC(=C2)C(=O)O

> <MMDid>
40430

> <Molecular_Formula>
C11H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.048446

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
   -0.3621    0.3586    0.0000 C   0  0  1  0  0  0
   -0.3621   -0.4241    0.0000 N   0  0
   -1.1759    0.7621    0.0000 C   0  0
    0.3069    0.7483    0.0000 C   0  0
    0.3069   -0.8069    0.0000 C   0  0
   -1.9552    0.3241    0.0000 C   0  0
    0.3034    1.5207    0.0000 O   0  0
    0.9793    0.3621    0.0000 O   0  0
    0.9793   -0.4241    0.0000 C   0  0
    0.3069   -1.5828    0.0000 O   0  0
   -1.9552   -0.6276    0.0000 C   0  0
   -0.3655    1.9069    0.0000 C   0  0
    1.6483   -0.8069    0.0000 N   0  0
   -1.2759   -1.0172    0.0000 C   0  0
    2.6103   -0.2931    0.0000 N   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  2  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 11 14  1  0
 13 15  3  0
M  END
> <Source_Id>
1334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methyl 2-diazoacetamidohexonate"

> <Canonical_Smiles>
CCCC[C@H](NC(=O)CN#N)C(=O)OC

> <MMDid>
40431

> <Molecular_Formula>
C9H16N3O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.119167

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
   -0.7414    0.0103    0.0000 C   0  0
   -0.0897   -0.3655    0.0000 C   0  0
   -1.3966   -0.3655    0.0000 C   0  0  1  0  0  0
   -0.7414    0.7621    0.0000 O   0  0
    0.5621    0.0103    0.0000 C   0  0
   -2.0448    0.0103    0.0000 C   0  0
   -1.3966   -1.1172    0.0000 N   0  0
    1.2138   -0.3655    0.0000 C   0  0
   -2.6966   -0.3655    0.0000 O   0  0
   -2.0448    0.7621    0.0000 O   0  0
    1.8690    0.0103    0.0000 N   0  0
    2.8069   -0.5586    0.0000 C   0  0
    1.8724    1.0035    0.0000 C   0  0
    2.8345    0.5793    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  5  8  1  0
  6  9  1  0
  6 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  END
> <Source_Id>
1353

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Hydroxy-N6,N6,N6-trimethyl-L-lysine"

> <Canonical_Smiles>
CN(C)(C)CCCC(O)[C@H](N)C(=O)O

> <MMDid>
40432

> <Molecular_Formula>
C9H21N2O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.155218

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.5448   -0.2759    0.0000 C   0  0  1  0  0  0
    0.5448    0.5448    0.0000 C   0  0  1  0  0  0
   -0.1621   -0.6931    0.0000 C   0  0  2  0  0  0
    1.2517   -0.6793    0.0000 O   0  0
   -0.1621    0.9483    0.0000 C   0  0  2  0  0  0
    1.2517    0.9517    0.0000 O   0  0
   -0.8690   -0.2759    0.0000 C   0  0  1  0  0  0
   -0.1655   -1.5000    0.0000 O   0  0
    2.1655   -0.6759    0.0000 P   0  0
   -0.8690    0.5448    0.0000 C   0  0  1  0  0  0
   -0.1655    1.7621    0.0000 O   0  0
   -1.5759   -0.6759    0.0000 O   0  0
    2.9793   -0.6759    0.0000 O   0  0
    2.1655    0.1310    0.0000 O   0  0
    2.1655   -1.6103    0.0000 O   0  0
   -1.5724    0.9483    0.0000 N   0  0
   -2.2759    0.5483    0.0000 C   0  0
   -2.9759    0.9586    0.0000 N   0  0
   -2.2793   -0.2759    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  4  9  1  0
  5 10  1  0
  5 11  1  6
  7 12  1  6
  9 13  1  0
  9 14  1  0
  9 15  2  0
 10 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7 10  1  0
M  END
> <Source_Id>
1376

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate"

> <Canonical_Smiles>
NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O

> <MMDid>
40433

> <Molecular_Formula>
C7H16N3O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.067504

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
   -0.1276    0.3379    0.0000 C   0  0  2  0  0  0
   -0.1276   -0.4414    0.0000 C   0  0  2  0  0  0
    0.5379    0.7241    0.0000 C   0  0  1  0  0  0
   -0.9724    0.8276    0.0000 N   0  0
    0.5379   -0.8345    0.0000 C   0  0  1  0  0  0
   -0.7966   -0.8241    0.0000 O   0  0
    1.2138    0.3379    0.0000 C   0  0  2  0  0  0
    0.5345    1.4897    0.0000 O   0  0
   -1.8207    0.3414    0.0000 C   0  0
    1.2138   -0.4414    0.0000 C   0  0  2  0  0  0
    0.5345   -1.6069    0.0000 N   0  0
    1.8793    0.7241    0.0000 O   0  0
   -2.6655    0.8310    0.0000 N   0  0
   -1.8241   -0.6379    0.0000 N   0  0
    1.8793   -0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  1
  7 12  1  1
  9 13  1  0
  9 14  2  0
 10 15  1  6
  7 10  1  0
M  END
> <Source_Id>
1379

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol"

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@H]1O

> <MMDid>
40434

> <Molecular_Formula>
C7H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.117156

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.8276    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    1.6483    0.0000    0.0000 O   0  0
    0.8276   -0.8276    0.0000 O   0  0
    0.8276    0.8241    0.0000 O   0  0
   -0.8241   -0.0034    0.0000 S   0  0
   -1.6552    0.0103    0.0000 O   0  0
   -0.8241   -0.8241    0.0000 O   0  0
   -0.8276    0.8276    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
M  END
> <Source_Id>
1678

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trithionate"

> <Canonical_Smiles>
OS(=O)(=O)SS(=O)(=O)O

> <MMDid>
40435

> <Molecular_Formula>
H2O6S3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.901353

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
   22.3189  -15.4000    0.0000 N   0  0
   23.5027  -16.0881    0.0000 C   0  0
   21.5840  -16.7355    0.0000 C   0  0
   21.6365  -14.0646    0.0000 C   0  0
   20.9542  -15.4000    0.0000 C   0  0
   24.6866  -15.4000    0.0000 C   0  0
   25.8704  -16.0881    0.0000 O   0  0
   27.0543  -15.4000    0.0000 C   0  0
   28.2382  -16.0881    0.0000 C   0  0
   27.0543  -14.0353    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
1751

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Acetylcholine"

> <Canonical_Smiles>
CC(=O)OCCN(C)(C)C

> <MMDid>
40436

> <Molecular_Formula>
C7H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
146.118104

$$$$

  SciTegic01210911002D

 45 51  0  0  1  0            999 V2000
    7.5903   -6.1275    0.0000 C   0  0
    6.8587   -6.4443    0.0000 C   0  0
    7.6462   -5.3254    0.0000 N   0  0
    8.3746   -6.4267    0.0000 C   0  0
    6.1057   -6.1420    0.0000 C   0  0
    8.4234   -5.1432    0.0000 C   0  0
    8.8492   -5.8182    0.0000 C   0  0
    5.3956   -6.5004    0.0000 C   0  0  2  0  0  0
    5.9787   -5.3469    0.0000 N   0  0
    8.7120   -4.4254    0.0000 C   0  0
    5.9228   -3.6269    0.0000 N   0  0
    4.8254   -5.9690    0.0000 C   0  0  1  0  0  0
    5.1988   -5.2164    0.0000 C   0  0
    8.4165   -3.7042    0.0000 C   0  0
    6.0250   -2.8318    0.0000 C   0  0
    5.1277   -3.7677    0.0000 C   0  0
    4.8745   -4.5097    0.0000 C   0  0
    8.7789   -2.9794    0.0000 C   0  0
    7.6248   -3.5848    0.0000 N   0  0
    5.3003   -2.4949    0.0000 C   0  0
    6.7497   -2.4418    0.0000 C   0  0
    4.7481   -3.0678    0.0000 C   0  0
    8.2095   -2.4274    0.0000 C   0  0
    7.4951   -2.8008    0.0000 C   0  0
    5.2934   -1.6819    0.0000 C   0  0
    3.9427   -3.0678    0.0000 C   0  0
    8.1984   -1.6184    0.0000 C   0  0
    5.9902   -1.2715    0.0000 C   0  0
    9.5733   -2.8460    0.0000 C   0  0
   10.1146   -3.5035    0.0000 C   0  0
    8.0984   -7.2355    0.0000 C   0  0
    5.3631   -7.2962    0.0000 C   0  0
    4.6585   -7.6617    0.0000 C   0  0
    4.6218   -8.4575    0.0000 C   0  0
    3.9172   -8.8272    0.0000 O   0  0
    5.2939   -8.8835    0.0000 O   0  0
    3.9762   -6.0081    0.0000 C   0  0
    9.6238   -5.8556    0.0000 C   0  0
    6.7601   -4.4788    0.0000 Mg  0  0
    7.2083   -7.2208    0.0000 C   0  0  2  0  0  0
    8.5851   -7.9315    0.0000 O   0  0
    6.7432   -7.9314    0.0000 C   0  0
    5.8945   -7.8842    0.0000 O   0  0
    7.1267   -8.6933    0.0000 O   0  0
    6.6573   -9.4038    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  1  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  1
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  6
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  1  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  END
> <Source_Id>
1827

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chlorophyllide"

> <Canonical_Smiles>
CCC1=C(C)\C\2=C\c3c(C=C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)O)[C@@H]5C)C6=C7N([Mg]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
40437

> <Molecular_Formula>
C35H34MgN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.157389

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.1448   -0.4552    0.0000 C   0  0  2  0  0  0
    0.1345    0.3931    0.0000 S   0  0
   -0.5310   -0.8414    0.0000 O   0  0
    0.8241   -0.8448    0.0000 C   0  0  1  0  0  0
    0.1414    1.1724    0.0000 C   0  0
   -0.5310   -1.6241    0.0000 C   0  0  1  0  0  0
    0.8207   -1.6276    0.0000 C   0  0  2  0  0  0
    1.4931   -0.4621    0.0000 O   0  0
   -0.6000    1.5966    0.0000 C   0  0
    0.8172    1.5655    0.0000 N   0  0
    0.1414   -2.0172    0.0000 C   0  0  2  0  0  0
   -1.2069   -2.0276    0.0000 C   0  0
    1.4897   -2.0241    0.0000 O   0  0
   -1.3414    1.1759    0.0000 C   0  0
    1.4862    1.9621    0.0000 O   0  0
    0.1345   -2.7966    0.0000 O   0  0
   -1.8931   -1.6414    0.0000 O   0  0
   -1.3379    0.3172    0.0000 C   0  0
   -2.0862    1.6000    0.0000 C   0  0
    2.2207    1.4138    0.0000 S   0  0
   -2.0793   -0.1172    0.0000 C   0  0
   -2.8310    1.1690    0.0000 C   0  0
    2.8517    2.1310    0.0000 O   0  0
    1.5690    0.7379    0.0000 O   0  0
    2.9828    0.9345    0.0000 O   0  0
   -2.8276    0.3103    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
  7 11  1  0
 22 26  2  0
M  END
> <Source_Id>
1834

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucotropeolin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)O)\Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40438

> <Molecular_Formula>
C14H19NO9S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.050126

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
   17.2343  -14.8281    0.0000 N   0  0
   18.4454  -15.5301    0.0000 C   0  0
   15.9533  -15.5301    0.0000 C   0  0
   17.2343  -13.4299    0.0000 C   0  0
   17.7371  -16.3196    0.0000 C   0  0
   19.6564  -14.8281    0.0000 C   0  0
   20.9432  -15.5301    0.0000 C   0  0
   19.6564  -13.4299    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Source_Id>
1874

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methylcholine"

> <Canonical_Smiles>
CC(O)CN(C)(C)C

> <MMDid>
40439

> <Molecular_Formula>
C6H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.123189

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
   35.0122  -10.0917    0.0000 C   0  0
   36.1632  -10.8609    0.0000 N   0  0
   33.7801  -10.7105    0.0000 C   0  0  1  0  0  0
   36.2154  -12.2433    0.0000 C   0  0
   37.4820  -11.2947    0.0000 C   0  0
   32.5598  -10.0858    0.0000 C   0  0
   33.7801  -12.2144    0.0000 O   0  0
   31.4087  -10.8378    0.0000 C   0  0
   30.1420  -10.2188    0.0000 N   0  0
   31.4029  -12.1334    0.0000 O   0  0
   37.5041  -10.1668    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
M  END
> <Source_Id>
1911

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Carnitinamide"

> <Canonical_Smiles>
CN(C)(C)C[C@H](O)CC(=O)N

> <MMDid>
40440

> <Molecular_Formula>
C7H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.129003

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
   23.2664  -26.3840    0.0000 S   0  0
   24.4695  -27.0906    0.0000 C   0  0
   25.6844  -26.3957    0.0000 C   0  0
   26.8935  -27.1023    0.0000 N   0  0
   28.1082  -26.4074    0.0000 C   0  0
   28.1142  -24.9998    0.0000 N   0  0
   29.3232  -27.1083    0.0000 N   0  0
   22.0263  -27.0878    0.0000 O   0  0
   23.2066  -24.9905    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  2  0
M  END
> <Source_Id>
1972

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hypotaurocyamine"

> <Canonical_Smiles>
NC(=N)NCCS(=O)O

> <MMDid>
40441

> <Molecular_Formula>
C3H9N3O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
151.041548

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0069    0.0483    0.0000 C   0  0
    0.7207    0.4621    0.0000 C   0  0
    0.0069   -0.7862    0.0000 C   0  0
   -0.7138    0.4621    0.0000 C   0  0
    0.7138   -0.3655    0.0000 C   0  0
    1.4345    0.0517    0.0000 C   0  0
    0.7172    1.2828    0.0000 C   0  0
   -0.7138   -1.2069    0.0000 N   0  0
    0.7207   -1.1966    0.0000 O   0  0
   -1.4276    0.0483    0.0000 N   0  0
   -0.7241    1.2828    0.0000 O   0  0
    2.1345    0.4724    0.0000 C   0  0
    1.4276    1.6965    0.0000 C   0  0
   -1.4276   -0.7862    0.0000 C   0  0
   -0.7241   -2.0310    0.0000 C   0  0
   -2.1517    0.4690    0.0000 O   0  0
    2.1448    1.2897    0.0000 C   0  0
   -2.1448   -1.1966    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  1  0
 10 16  2  0
 12 17  1  0
 14 18  2  0
 10 14  1  0
 13 17  1  0
M  END
> <Source_Id>
2022

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxohexobarbital"

> <Canonical_Smiles>
CN1C(=O)N(=O)C(=O)C(C)(C1=O)C2=CCCCC2

> <MMDid>
40442

> <Molecular_Formula>
C12H15N2O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.103183

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
   19.5379  -16.5764    0.0000 C   0  0
   18.3261  -15.8739    0.0000 C   0  0  1  0  0  0
   20.7497  -15.8739    0.0000 N   0  0
   17.1142  -16.5764    0.0000 C   0  0
   18.3261  -14.4748    0.0000 O   0  0
   22.0315  -16.9964    0.0000 C   0  0
   22.4988  -15.8681    0.0000 C   0  0
   20.6867  -17.8503    0.0000 C   0  0
   15.8967  -15.8739    0.0000 C   0  0
   19.5379  -13.7723    0.0000 C   0  0
   14.6848  -16.5764    0.0000 O   0  0
   15.8967  -14.4748    0.0000 O   0  0
   20.7497  -14.4748    0.0000 C   0  0
   19.5379  -12.3732    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
2046

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O-Acetylcarnitine"

> <Canonical_Smiles>
CC(=O)O[C@H](CC(=O)O)CN(C)(C)C

> <MMDid>
40443

> <Molecular_Formula>
C9H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.123584

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    6.6530  -12.1998    0.0000 N   0  0
    5.9392  -12.6136    0.0000 C   0  0
    7.3668  -12.6136    0.0000 C   0  0
    6.6530  -11.3757    0.0000 C   0  0
    6.8668  -12.9963    0.0000 C   0  0
    5.2220  -12.1998    0.0000 C   0  0
    4.5082  -12.6136    0.0000 C   0  0
    3.7944  -12.1998    0.0000 C   0  0
    3.7944  -11.3757    0.0000 O   0  0
    3.0806  -12.6136    0.0000 O   0  0
    5.2167  -11.3708    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  2  0
M  END
> <Source_Id>
2077

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Dehydrocarnitine"

> <Canonical_Smiles>
CN(C)(C)CC(=O)CC(=O)O

> <MMDid>
40444

> <Molecular_Formula>
C7H14NO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.097369

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
   -0.5207    0.4621    0.0000 C   0  0
   -0.5207   -0.3655    0.0000 C   0  0
    0.1931    0.8793    0.0000 C   0  0
   -1.2448    0.8759    0.0000 C   0  0
   -1.2448   -0.7897    0.0000 N   0  0
    0.1931   -0.7828    0.0000 N   0  0
    0.9103    0.4724    0.0000 N   0  0
   -1.9552    0.4621    0.0000 N   0  0
   -1.9552   -0.3655    0.0000 C   0  0
    0.9103   -0.3517    0.0000 C   0  0
    1.6172    0.8897    0.0000 C   0  0
   -2.6690   -0.7793    0.0000 C   0  0
    1.6241   -0.7586    0.0000 C   0  0
    2.3345    0.4828    0.0000 C   0  0
    2.3379   -0.3448    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  2  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
  8  9  1  0
 14 15  1  0
M  END
> <Source_Id>
2104

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heteropyrithiamine"

> <Canonical_Smiles>
Cc1ncc(CN2=CC=CC=C2)c(N)n1

> <MMDid>
40445

> <Molecular_Formula>
C11H13N4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.114021

$$$$

  SciTegic01210911002D

  7  7  0  0  0  0            999 V2000
   -0.0034   -0.5966    0.0000 N   0  0
   -0.7138   -0.1759    0.0000 C   0  0
    0.7172   -0.1759    0.0000 C   0  0
   -0.0034   -1.4207    0.0000 C   0  0
   -0.7138    0.6517    0.0000 C   0  0
    0.7172    0.6517    0.0000 C   0  0
   -0.0034    1.0621    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  5  7  2  0
  6  7  1  0
M  END
> <Source_Id>
2122

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Methylpyridinium"

> <Canonical_Smiles>
CN1=CC=CC=C1

> <MMDid>
40446

> <Molecular_Formula>
C6H8N

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
94.065674

$$$$

  SciTegic01210911002D

 45 51  0  0  1  0            999 V2000
    6.0362  -11.4441    0.0000 C   0  0
    5.3045  -11.7610    0.0000 C   0  0
    6.0962  -10.6420    0.0000 N   0  0
    6.8204  -11.7434    0.0000 C   0  0
    4.5515  -11.4586    0.0000 C   0  0
    6.8693  -10.4599    0.0000 C   0  0
    7.2951  -11.1349    0.0000 C   0  0
    3.8415  -11.8129    0.0000 C   0  0
    4.4246  -10.6635    0.0000 N   0  0
    7.1578   -9.7379    0.0000 C   0  0
    4.3687   -8.9435    0.0000 N   0  0
    3.2712  -11.2856    0.0000 C   0  0
    3.6446  -10.5331    0.0000 C   0  0
    6.8624   -9.0208    0.0000 C   0  0
    4.4708   -8.1484    0.0000 C   0  0
    3.5736   -9.0844    0.0000 C   0  0
    3.3203   -9.8263    0.0000 C   0  0
    7.2248   -8.2961    0.0000 C   0  0
    6.0707   -8.8973    0.0000 N   0  0
    3.7503   -7.8074    0.0000 C   0  0
    5.1956   -7.7584    0.0000 C   0  0
    3.1940   -8.3803    0.0000 C   0  0
    6.6553   -7.7440    0.0000 C   0  0
    5.9409   -8.1174    0.0000 C   0  0
    3.7392   -6.9944    0.0000 C   0  0
    2.3927   -8.3803    0.0000 C   0  0
    6.6484   -6.9350    0.0000 C   0  0
    4.4402   -6.5840    0.0000 C   0  0
    8.0233   -8.1626    0.0000 C   0  0
    8.5646   -8.8201    0.0000 C   0  0
    6.5443  -12.5522    0.0000 C   0  0
    3.8089  -12.6087    0.0000 C   0  0
    3.1043  -12.9784    0.0000 C   0  0
    3.0718  -13.7741    0.0000 C   0  0
    2.3630  -14.1397    0.0000 O   0  0
    3.7397  -14.2002    0.0000 O   0  0
    2.4220  -11.3248    0.0000 C   0  0
    8.0696  -11.1723    0.0000 C   0  0
    5.2059   -9.7955    0.0000 Mg  0  0
    5.6542  -12.5375    0.0000 C   0  0  2  0  0  0
    7.0309  -13.2482    0.0000 O   0  0
    5.1890  -13.2481    0.0000 C   0  0
    4.3404  -13.2009    0.0000 O   0  0
    5.5725  -14.0058    0.0000 O   0  0
    5.1032  -14.7205    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  1  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  0
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  2  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  END
> <Source_Id>
2197

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Protochlorophyllide"

> <Canonical_Smiles>
CCC1=C(C)\C\2=C\c3c(C=C)c(C)c4\C=C\5/N=C(C(=C5C)CCC(=O)O)C6=C7N([Mg]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
40447

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.141739

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   31.7570   -7.9036    0.0000 N   0  0
   32.7437   -8.9020    0.0000 C   0  0
   30.5428   -7.2089    0.0000 C   0  0
   32.3994   -6.6602    0.0000 C   0  0
   33.9873   -8.2715    0.0000 C   0  0
   32.5919  -10.3498    0.0000 C   0  0
   29.3343   -7.9153    0.0000 C   0  0
   33.7770   -6.8878    0.0000 S   0  0
   35.2308   -8.9077    0.0000 C   0  0
   29.3343   -9.3164    0.0000 C   0  0
   28.1084   -7.2147    0.0000 C   0  0
   36.4042   -8.1547    0.0000 C   0  0
   28.1084  -10.0346    0.0000 N   0  0
   26.9057   -7.9153    0.0000 N   0  0
   37.6477   -8.7911    0.0000 O   0  0
   26.9057   -9.3164    0.0000 C   0  0
   25.6972  -10.0170    0.0000 C   0  0
   36.3343   -6.7215    0.0000 O   0  0
   30.5429  -10.0091    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 16 17  1  0
  5  8  1  0
 14 16  1  0
 12 18  2  0
 10 19  1  0
M  END
> <Source_Id>
2203

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin acetic acid"

> <Canonical_Smiles>
CC1=C(CC(=O)O)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40448

> <Molecular_Formula>
C12H15N4O2S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.091572

$$$$

  SciTegic01210911002D

 26 30  0  0  1  0            999 V2000
   -0.2966    0.2172    0.0000 C   0  0  1  0  0  0
   -1.0207    0.6172    0.0000 C   0  0
    0.4172    0.6345    0.0000 N   0  0
   -0.2931   -0.6034    0.0000 C   0  0
   -1.0276    1.4483    0.0000 C   0  0
   -1.7310    0.1897    0.0000 C   0  0
    1.1345    0.2310    0.0000 C   0  0
    0.4069    1.4621    0.0000 C   0  0
    0.9966    1.2241    0.0000 C   0  0
    0.4310   -1.0138    0.0000 C   0  0
   -1.7552    1.8552    0.0000 C   0  0
   -0.3138    1.8724    0.0000 C   0  0
   -2.4586    0.5931    0.0000 C   0  0
    1.1414   -0.5931    0.0000 C   0  0
    0.4345   -1.8379    0.0000 C   0  0
   -2.4724    1.4241    0.0000 C   0  0
   -3.2448    0.3241    0.0000 O   0  0
    1.8586   -1.0035    0.0000 C   0  0
    1.1552   -2.2414    0.0000 C   0  0
   -3.2655    1.6724    0.0000 O   0  0
   -3.7448    0.9897    0.0000 C   0  0
    1.8655   -1.8276    0.0000 C   0  0
    2.5724   -0.5793    0.0000 O   0  0
    2.5828   -2.2379    0.0000 O   0  0
    3.2897   -0.9862    0.0000 C   0  0
    3.3034   -1.8207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
 10 15  1  0
 11 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
  8 12  1  0
 10 14  2  0
 13 16  2  0
 19 22  1  0
 20 21  1  0
M  END
> <Source_Id>
2213

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-N-Methylcanadine"

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4cc5OCOc5cc4CCN3(C)Cc2c1OC

> <MMDid>
40449

> <Molecular_Formula>
C21H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.170534

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    0.2207    0.2931    0.0000 C   0  0
    0.2207   -0.5414    0.0000 C   0  0
   -0.5034    0.7069    0.0000 C   0  0
    0.9310    0.7103    0.0000 C   0  0
   -0.5034   -0.9655    0.0000 N   0  0
   -1.2207    0.2931    0.0000 C   0  0
    1.6517    0.2966    0.0000 N   0  0
    0.9276    1.5345    0.0000 O   0  0
   -1.2207   -0.5414    0.0000 C   0  0
   -0.5034   -1.7828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
M  END
> <Source_Id>
2216

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Methylnicotinamide"

> <Canonical_Smiles>
CN1=CC=CC(=C1)C(=O)N

> <MMDid>
40450

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.071488

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
   -0.0310   -0.5207    0.0000 C   0  0  2  0  0  0
    0.7241    0.2241    0.0000 N   0  0
   -0.7379   -0.1138    0.0000 O   0  0
   -0.0310   -1.3379    0.0000 C   0  0  1  0  0  0
    1.4552    0.6759    0.0000 C   0  0
    0.0241    0.6310    0.0000 C   0  0
   -1.4448   -0.5207    0.0000 C   0  0  1  0  0  0
   -0.7379   -1.7379    0.0000 C   0  0  2  0  0  0
    0.6724   -1.7379    0.0000 O   0  0
    1.4448    1.4517    0.0000 C   0  0
    0.0172    1.4483    0.0000 C   0  0
   -1.4448   -1.3379    0.0000 C   0  0  2  0  0  0
   -2.1379   -0.1138    0.0000 C   0  0
   -0.7379   -2.5483    0.0000 O   0  0
    0.7276    1.8586    0.0000 C   0  0
    2.1379    1.8690    0.0000 C   0  0
   -2.1379   -1.7379    0.0000 O   0  0
   -2.7621   -0.6379    0.0000 O   0  0
    2.8448    1.4621    0.0000 O   0  0
    2.1552    2.7241    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  1
  8 14  1  1
 10 15  1  0
 10 16  1  0
 12 17  1  6
 13 18  1  0
 16 19  1  0
 16 20  2  0
  8 12  1  0
 11 15  2  0
M  END
> <Source_Id>
2267

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Glucosylnicotinate"

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2=CC=CC(=C2)C(=O)O

> <MMDid>
40451

> <Molecular_Formula>
C12H16NO7

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.092679

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
   -0.1448   -0.9069    0.0000 C   0  0  2  0  0  0
    0.5517    0.1172    0.0000 N   0  0
   -0.7552   -0.4690    0.0000 O   0  0
   -0.3759   -1.6241    0.0000 C   0  0  1  0  0  0
    1.2103    0.5000    0.0000 C   0  0
   -0.0966    0.5000    0.0000 C   0  0
   -1.3586   -0.9069    0.0000 C   0  0  1  0  0  0
   -1.1310   -1.6241    0.0000 C   0  0  1  0  0  0
    0.0655   -2.2310    0.0000 O   0  0
    1.2103    1.2586    0.0000 C   0  0
   -0.0966    1.2586    0.0000 C   0  0
   -2.0690   -0.6724    0.0000 C   0  0
   -1.5724   -2.2276    0.0000 O   0  0
    0.5517    1.6345    0.0000 C   0  0
    1.8586    1.6379    0.0000 C   0  0
   -2.2241    0.0621    0.0000 O   0  0
    2.5103    1.2621    0.0000 N   0  0
    1.8724    2.4241    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  6 11  1  0
  7 12  1  1
  8 13  1  6
 10 14  1  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
  7  8  1  0
 11 14  2  0
M  END
> <Source_Id>
2350

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Ribosylnicotinamide"

> <Canonical_Smiles>
NC(=O)C1=CN(=CC=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <MMDid>
40452

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.098098

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
    0.6448   -0.2897    0.0000 C   0  0  1  0  0  0
   -0.0690    0.1241    0.0000 C   0  0
    1.3621    0.1241    0.0000 C   0  0
    0.6448   -1.1138    0.0000 N   0  0
   -0.7897   -0.2897    0.0000 C   0  0
    2.0828   -0.2897    0.0000 O   0  0
    1.3621    0.9483    0.0000 O   0  0
   -1.5069    0.1241    0.0000 S   0  0
   -2.2241   -0.2897    0.0000 C   0  0
   -1.5069    0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
2360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Methyl-L-methionine"

> <Canonical_Smiles>
CS(C)CC[C@H](N)C(=O)O

> <MMDid>
40453

> <Molecular_Formula>
C6H14NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.074525

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.7552    0.0172    0.0000 C   0  0
    0.0414    0.4310    0.0000 C   0  0
    1.4655    0.4310    0.0000 O   0  0
    0.7552   -0.8069    0.0000 O   0  0
   -0.6724    0.0172    0.0000 S   0  0
   -1.2586    0.6069    0.0000 C   0  0
   -1.0862   -0.6931    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <Source_Id>
2475

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dimethylsulfonioacetate"

> <Canonical_Smiles>
CS(C)CC(=O)O

> <MMDid>
40454

> <Molecular_Formula>
C4H9O2S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.032326

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    7.9362   -9.5566    0.0000 C   0  0
    7.2004   -9.8776    0.0000 C   0  0
    7.9921   -8.7545    0.0000 N   0  0
    8.7246   -9.8600    0.0000 C   0  0
    6.4432   -9.5753    0.0000 C   0  0
    8.7734   -8.5682    0.0000 C   0  0
    9.2034   -9.2474    0.0000 C   0  0
    5.7290   -9.9337    0.0000 C   0  0
    6.3162   -8.7760    0.0000 N   0  0
    9.0620   -7.8462    0.0000 C   0  0
    6.2603   -7.0435    0.0000 N   0  0
    5.1546   -9.3981    0.0000 C   0  0
    5.5280   -8.6456    0.0000 C   0  0
    8.7665   -7.1250    0.0000 C   0  0
    6.3625   -6.2443    0.0000 C   0  0
    5.4611   -7.1844    0.0000 C   0  0
    5.2078   -7.9347    0.0000 C   0  0
    9.1289   -6.3961    0.0000 C   0  0
    7.9707   -7.0014    0.0000 N   0  0
    5.6336   -5.9033    0.0000 C   0  0
    7.0914   -5.8543    0.0000 C   0  0
    5.0815   -6.4803    0.0000 C   0  0
    8.5553   -5.8399    0.0000 C   0  0
    7.8409   -6.2133    0.0000 C   0  0
    5.6267   -5.0903    0.0000 C   0  0
    4.2719   -6.4803    0.0000 C   0  0
    8.5484   -5.0267    0.0000 C   0  0
    6.3277   -4.6757    0.0000 C   0  0
    9.9316   -6.2626    0.0000 C   0  0
   10.4729   -6.9201    0.0000 C   0  0
    8.7026  -10.7147    0.0000 C   0  0
    9.4374  -11.1588    0.0000 C   0  0
    9.4158  -12.0128    0.0000 C   0  0
   10.1505  -12.4570    0.0000 O   0  0
    8.6678  -12.4268    0.0000 O   0  0
    5.6964  -10.7295    0.0000 C   0  0
    4.9877  -11.1034    0.0000 C   0  0
    4.9551  -11.8991    0.0000 C   0  0
    4.2464  -12.2688    0.0000 O   0  0
    5.6272  -12.3293    0.0000 O   0  0
    4.3012   -9.4373    0.0000 C   0  0
    9.9779   -9.2848    0.0000 C   0  0
    7.1017   -7.8997    0.0000 Mg  0  0
 11 16  1  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
M  END
> <Source_Id>
2537

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Magnesium protoporphyrin"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=N/C/1=C\c3c(C)c(C=C)c4\C=C\5/N=C(\C=C\6/N([Mg]n34)\C(=C/2)\C(=C6C)CCC(=O)O)C(=C5C)C=C

> <MMDid>
40455

> <Molecular_Formula>
C34H32MgN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.146824

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
   21.8832  -37.6637    0.0000 S   0  0
   23.0836  -38.3687    0.0000 C   0  0
   24.2957  -37.6754    0.0000 C   0  0
   25.5020  -38.3803    0.0000 N   0  0
   26.7139  -37.6870    0.0000 C   0  0
   26.7199  -36.2826    0.0000 N   0  0
   27.9262  -38.3863    0.0000 N   0  0
   20.6459  -38.3659    0.0000 O   0  0
   21.8935  -36.2734    0.0000 O   0  0
   26.7199  -34.8826    0.0000 P   0  0
   25.3199  -34.8826    0.0000 O   0  0
   26.7199  -33.4826    0.0000 O   0  0
   28.1199  -34.8826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  2  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  END
> <Source_Id>
2590

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Phosphohypotaurocyamine"

> <Canonical_Smiles>
OS(=O)CCNC(=N)NP(=O)(O)O

> <MMDid>
40456

> <Molecular_Formula>
C3H10N3O5PS

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.00788

$$$$

  SciTegic01210911002D

 31 30  0  0  1  0            999 V2000
    1.0483    0.3207    0.0000 C   0  0
    0.3759   -0.0621    0.0000 C   0  0  1  0  0  0
    1.7310   -0.0621    0.0000 O   0  0
   -0.3034    0.3207    0.0000 C   0  0  1  0  0  0
    0.5414   -0.7690    0.0000 N   0  0
    2.5069   -0.0621    0.0000 P   0  0
   -0.9828   -0.0621    0.0000 C   0  0
   -0.3034    1.1069    0.0000 O   0  0
    3.2897   -0.0621    0.0000 O   0  0
    2.5069    0.7138    0.0000 O   0  0
    2.5103   -0.8483    0.0000 O   0  0
   -1.6552    0.3207    0.0000 C   0  0
    3.6793    0.6138    0.0000 C   0  0
   -2.3379   -0.0621    0.0000 C   0  0
    4.4621    0.6138    0.0000 C   0  0
   -3.0103    0.3207    0.0000 C   0  0
    4.8517    1.2897    0.0000 N   0  0
   -3.6897   -0.0621    0.0000 C   0  0
    5.6345    1.2897    0.0000 C   0  0
    4.4621    1.9690    0.0000 C   0  0
    5.4035    0.7379    0.0000 C   0  0
   -4.3655    0.3207    0.0000 C   0  0
   -5.0414   -0.0621    0.0000 C   0  0
   -5.0379   -0.8483    0.0000 C   0  0
   -4.3586   -1.2379    0.0000 C   0  0
   -3.6862   -0.8414    0.0000 C   0  0
   -2.9897   -1.2000    0.0000 C   0  0
   -2.3345   -0.7759    0.0000 C   0  0
   -1.6379   -1.1379    0.0000 C   0  0
   -0.9828   -0.7172    0.0000 C   0  0
   -0.2862   -1.0690    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  6  9  1  0
  6 10  1  0
  6 11  2  0
  7 12  2  0
  9 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source_Id>
2595

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sphingosyl-phosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40457

> <Molecular_Formula>
C23H50N2O5P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.345735

$$$$

  SciTegic01210911002D

 26 29  0  0  1  0            999 V2000
    8.5667   -7.7125    0.0000 C   0  0  2  0  0  0
    9.2742   -6.4920    0.0000 C   0  0
    8.5736   -6.0830    0.0000 C   0  0
    7.8619   -7.2979    0.0000 C   0  0
    7.8689   -6.4851    0.0000 C   0  0
    7.1590   -7.7067    0.0000 N   0  0
    6.4550   -7.2858    0.0000 C   0  0
    6.4660   -6.4754    0.0000 C   0  0
    5.7717   -6.0648    0.0000 C   0  0
    5.0665   -6.4564    0.0000 C   0  0
    5.0556   -7.2668    0.0000 C   0  0
    5.7498   -7.6858    0.0000 C   0  0
    8.5625   -8.5417    0.0000 C   0  0
    9.2790   -8.9578    0.0000 C   0  0  2  0  0  0
    9.2749   -9.7869    0.0000 C   0  0
    9.9998   -8.5489    0.0000 C   0  0
   10.7121   -8.9650    0.0000 C   0  0
    8.5542  -10.2000    0.0000 C   0  0
    9.9914  -10.2072    0.0000 C   0  0
    9.9873  -11.0364    0.0000 O   0  0
    8.5500  -11.0291    0.0000 O   0  0
    7.8376   -9.7797    0.0000 O   0  0
   10.0039   -7.7197    0.0000 C   0  0
   10.7080   -9.7941    0.0000 C   0  0
    9.2874   -7.2995    0.0000 N   0  0
    7.8293  -11.4380    0.0000 C   0  0
 11 12  2  0
 12  7  1  0
  1 13  1  1
  4  5  2  0
 13 14  1  0
  1 25  1  0
 14 15  1  1
 25  2  1  0
 14 16  1  0
  7  6  1  0
 16 17  2  0
  6  4  1  0
 15 18  1  0
  5  8  1  0
 15 19  2  0
  5  3  1  0
 19 20  1  0
  2  3  1  0
 18 21  1  0
 18 22  2  0
  1  4  1  0
 16 23  1  0
  7  8  2  0
  8  9  1  0
 17 24  1  0
  9 10  2  0
 23 25  2  0
 10 11  1  0
 21 26  1  0
M  END
> <Source_Id>
2617

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4,21-Dehydrogeissoschizine"

> <Canonical_Smiles>
COC(=O)\C(=C/O)\[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2=C/C/1=C/C

> <MMDid>
40458

> <Molecular_Formula>
C21H23N2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.170868

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
   -3.9069   -0.2000    0.0000 C   0  0
   -3.9000    0.8931    0.0000 C   0  0
   -3.2172   -0.6103    0.0000 O   0  0
   -3.1586    1.3069    0.0000 C   0  0
   -4.5586    1.2966    0.0000 O   0  0
   -2.4379   -0.6103    0.0000 P   0  0
   -2.4345    0.8690    0.0000 O   0  0
   -1.6690   -0.6103    0.0000 O   0  0
   -2.4379    0.1724    0.0000 O   0  0
   -2.4345   -1.4448    0.0000 O   0  0
   -1.6965    1.2793    0.0000 C   0  0
   -1.2759   -1.2759    0.0000 C   0  0
   -0.9690    0.8517    0.0000 C   0  0
   -1.6862    2.1310    0.0000 O   0  0
   -0.5069   -1.2759    0.0000 C   0  0
   -0.2517    1.2552    0.0000 C   0  0
   -0.1172   -1.9483    0.0000 N   0  0
    0.4586    0.8345    0.0000 C   0  0
    0.6517   -1.9483    0.0000 C   0  0
   -0.5069   -2.6172    0.0000 C   0  0
    0.3931   -2.7103    0.0000 C   0  0
    1.1793    1.2414    0.0000 C   0  0
    1.8897    0.8207    0.0000 C   0  0
    2.6069    1.2241    0.0000 C   0  0
    3.3172    0.8034    0.0000 C   0  0
    4.0379    1.2103    0.0000 C   0  0
    4.7448    0.7897    0.0000 C   0  0
    4.7379   -0.0345    0.0000 C   0  0
    4.0172   -0.4414    0.0000 C   0  0
    3.3103   -0.0207    0.0000 C   0  0
    2.5897   -0.4241    0.0000 C   0  0
    1.8793   -0.0069    0.0000 C   0  0
    1.1621   -0.4103    0.0000 C   0  0
    0.4517    0.0103    0.0000 C   0  0
   -0.2690   -0.3966    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source_Id>
2736

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Oleoylglycerophosphocholine"

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40459

> <Molecular_Formula>
C26H53NO7P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.355966

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    1.3483    0.0207    0.0000 C   0  0
    0.7207    0.4621    0.0000 N   0  0
    2.0793    0.5621    0.0000 C   0  0
    1.4276   -0.8172    0.0000 N   0  0
   -0.0379    0.2103    0.0000 C   0  0  2  0  0  0
    1.0035    1.2828    0.0000 C   0  0
    1.8586    1.2793    0.0000 N   0  0
    2.8172    0.2310    0.0000 C   0  0
    2.2069   -1.1586    0.0000 C   0  0
   -0.7069    0.7172    0.0000 O   0  0
   -0.2931   -0.5276    0.0000 C   0  0  1  0  0  0
    2.5621    2.1172    0.0000 C   0  0
    2.9138   -0.6448    0.0000 N   0  0
    3.4724    0.7207    0.0000 O   0  0
    2.2966   -1.9759    0.0000 N   0  0
   -1.3586    0.2448    0.0000 C   0  0  1  0  0  0
   -1.1103   -0.5276    0.0000 C   0  0  1  0  0  0
    0.1862   -1.1931    0.0000 O   0  0
   -2.1379    0.5034    0.0000 C   0  0
   -1.3690   -1.3035    0.0000 O   0  0
   -2.7552   -0.0483    0.0000 O   0  0
   -3.5759   -0.0483    0.0000 P   0  0
   -3.5793   -0.8690    0.0000 O   0  0
   -4.3966   -0.0483    0.0000 O   0  0
   -3.5793    0.7724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  6
 16 19  1  1
 17 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
  6  7  2  0
  9 13  1  0
 16 17  1  0
M  END
> <Source_Id>
2782

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methylguanosine 5'-phosphate"

> <Canonical_Smiles>
CN1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
40460

> <Molecular_Formula>
C11H17N5O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.081477

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
   -4.2172   -0.3793    0.0000 C   0  0
   -4.2103    0.4828    0.0000 C   0  0
   -3.6690   -0.7069    0.0000 O   0  0
   -3.6276    0.8069    0.0000 C   0  0
   -4.7310    0.8000    0.0000 O   0  0
   -3.0552   -0.7034    0.0000 P   0  0
   -3.0517    0.4655    0.0000 O   0  0
   -2.4448   -0.7034    0.0000 O   0  0
   -3.0552   -0.0897    0.0000 O   0  0
   -3.0517   -1.3655    0.0000 O   0  0
   -2.4690    0.7897    0.0000 C   0  0
   -2.1379   -1.2310    0.0000 C   0  0
   -1.8966    0.4483    0.0000 C   0  0
   -2.4586    1.4586    0.0000 O   0  0
   -1.5276   -1.2310    0.0000 C   0  0
   -1.3103    0.7724    0.0000 C   0  0
   -1.2241   -1.7621    0.0000 N   0  0
   -0.7379    0.4276    0.0000 C   0  0
   -0.6138   -1.7621    0.0000 C   0  0
   -1.5276   -2.2897    0.0000 C   0  0
   -0.8172   -2.3621    0.0000 C   0  0
   -0.1517    0.7552    0.0000 C   0  0
    0.4207    0.4103    0.0000 C   0  0
    1.0035    0.7345    0.0000 C   0  0
    1.5793    0.3931    0.0000 C   0  0
    2.1621    0.7172    0.0000 C   0  0
    2.8276    0.7207    0.0000 C   0  0
    3.4069    0.3862    0.0000 C   0  0
    3.9862    0.7172    0.0000 C   0  0
    4.6517    0.7207    0.0000 C   0  0
    5.2310    0.3862    0.0000 C   0  0
    5.8103    0.7172    0.0000 C   0  0
    6.3862    0.3828    0.0000 C   0  0
    6.9655    0.7172    0.0000 C   0  0
    7.5448    0.3828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source_Id>
2829

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Linoleoylglycerophosphocholine"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40461

> <Molecular_Formula>
C26H51NO7P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.340316

$$$$

  SciTegic01210911002D

 33 32  0  0  0  0            999 V2000
   -0.2034   -2.0828    0.0000 P   0  0
   -1.0000   -2.0828    0.0000 O   0  0
    0.6000   -2.0828    0.0000 O   0  0
   -0.2034   -1.2793    0.0000 O   0  0
   -0.2069   -2.8862    0.0000 O   0  0
   -1.0035   -1.2793    0.0000 C   0  0
    1.0000   -2.7793    0.0000 C   0  0
   -1.7207   -0.8931    0.0000 C   0  0
    1.8035   -2.7793    0.0000 C   0  0
   -1.7035   -0.0759    0.0000 C   0  0
   -2.3931   -1.2828    0.0000 O   0  0
    2.2034   -3.4724    0.0000 N   0  0
   -1.0138    0.3241    0.0000 O   0  0
    3.3586   -3.4655    0.0000 C   0  0
    1.7172   -4.3655    0.0000 C   0  0
    2.8138   -4.3621    0.0000 C   0  0
   -1.0138    1.1310    0.0000 C   0  0
   -0.3207    1.5310    0.0000 C   0  0
   -1.7103    1.5310    0.0000 O   0  0
    0.3759    1.1310    0.0000 C   0  0
    1.0724    1.5310    0.0000 C   0  0
    1.7655    1.1310    0.0000 C   0  0
    2.4621    1.5310    0.0000 C   0  0
    2.4621    2.3345    0.0000 C   0  0
    1.7655    2.7345    0.0000 C   0  0
    1.0724    2.3345    0.0000 C   0  0
    0.3759    2.7345    0.0000 C   0  0
   -0.3207    2.3345    0.0000 C   0  0
   -1.0138    2.7345    0.0000 C   0  0
   -1.7103    2.3345    0.0000 C   0  0
   -2.4069    2.7345    0.0000 C   0  0
   -3.0966    2.3345    0.0000 C   0  0
   -3.7931    2.7345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source_Id>
2831

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Palmitoylglycerophosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40462

> <Molecular_Formula>
C24H51NO7P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.340316

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
   -1.2034   -0.0483    0.0000 N   0  0
   -0.3379   -0.4621    0.0000 C   0  0
   -1.8517   -0.4172    0.0000 C   0  0
   -1.2103    0.9241    0.0000 C   0  0
   -2.0931    0.4655    0.0000 C   0  0
    0.3069   -0.0931    0.0000 C   0  0
    0.9517   -0.4621    0.0000 C   0  0
    1.6000   -0.0931    0.0000 C   0  0
    2.2414   -0.4655    0.0000 O   0  0
    1.5966    0.6517    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source_Id>
2841

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-(Trimethylammonio)but-2-enoate"

> <Canonical_Smiles>
CN(C)(C)C\C=C\C(=O)O

> <MMDid>
40463

> <Molecular_Formula>
C7H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.102454

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.2345   -0.0448    0.0000 C   0  0
    1.1586    0.3655    0.0000 C   0  0
    0.2345   -0.8276    0.0000 N   0  0
   -0.4483    0.3483    0.0000 C   0  0
    0.2448    0.8690    0.0000 N   0  0
    1.8345   -0.0345    0.0000 O   0  0
    1.1552    1.1483    0.0000 O   0  0
   -0.4483   -1.2241    0.0000 C   0  0
   -1.1276   -0.0448    0.0000 C   0  0
    0.2448    1.6552    0.0000 N   0  0
    2.7862    0.3138    0.0000 C   0  0
   -1.1276   -0.8241    0.0000 C   0  0
   -0.4414   -2.0069    0.0000 O   0  0
   -1.8069    0.3483    0.0000 C   0  0
   -2.4897   -0.0448    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  3  0
  6 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 14 15  1  0
M  END
> <Source_Id>
2847

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methyl 2-diazoacetamidohexanoate"

> <Canonical_Smiles>
CCCCC(NC(=O)C)(N#N)C(=O)OC

> <MMDid>
40464

> <Molecular_Formula>
C9H16N3O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.119167

$$$$

  SciTegic01210911002D

 54 58  0  0  1  0            999 V2000
    8.5708   -5.1458    0.0000 N   0  0
    9.2767   -4.7290    0.0000 C   0  0
    9.2767   -3.8996    0.0000 C   0  0
    9.9810   -5.1417    0.0000 C   0  0
    9.9810   -3.4945    0.0000 C   0  0
   10.6928   -4.7290    0.0000 C   0  0
   10.6928   -3.8996    0.0000 C   0  0
   11.3979   -3.4945    0.0000 C   0  0
   12.1105   -3.8961    0.0000 C   0  0  1  0  0  0
   12.8114   -3.4870    0.0000 C   0  0  1  0  0  0
   12.1105   -4.7104    0.0000 O   0  0
   13.5199   -3.8961    0.0000 C   0  0  1  0  0  0
   12.8114   -2.6728    0.0000 O   0  0
   14.2249   -3.4835    0.0000 C   0  0
   13.5199   -4.7069    0.0000 O   0  0
   14.9292   -3.8885    0.0000 O   0  0
   15.7034   -3.6328    0.0000 C   0  0  1  0  0  0
   16.3642   -4.1111    0.0000 O   0  0
   15.9591   -2.8586    0.0000 C   0  0  1  0  0  0
   17.0221   -3.6404    0.0000 C   0  0  1  0  0  0
   16.7733   -2.8586    0.0000 C   0  0  1  0  0  0
   15.4808   -2.1979    0.0000 O   0  0
   17.7963   -3.8961    0.0000 C   0  0
   17.2592   -2.2013    0.0000 O   0  0
   17.9566   -4.6958    0.0000 O   0  0
   18.7708   -4.6958    0.0000 P   0  0
   19.5893   -4.6958    0.0000 O   0  0
   18.7674   -3.8775    0.0000 O   0  0
   18.7674   -5.5066    0.0000 O   0  0
   20.3634   -4.9516    0.0000 C   0  0  1  0  0  0
   20.5238   -5.7513    0.0000 C   0  0
   20.9696   -4.4111    0.0000 C   0  0
   19.9217   -6.2918    0.0000 C   0  0
   21.7437   -4.6703    0.0000 O   0  0
   20.8092   -3.6148    0.0000 O   0  0
   20.0821   -7.0915    0.0000 C   0  0
   19.4725   -7.6320    0.0000 O   0  0
   20.8604   -7.3431    0.0000 O   0  0
    6.4460   -7.2074    0.0000 C   0  0
    6.4460   -6.3822    0.0000 C   0  0
    7.1613   -7.6159    0.0000 N   0  0
    5.7264   -7.6236    0.0000 N   0  0
    7.1579   -5.9620    0.0000 N   0  0
    5.7264   -5.9730    0.0000 C   0  0
    7.8850   -7.2109    0.0000 C   0  0  2  0  0  0
    5.0255   -7.2074    0.0000 C   0  0
    7.8775   -6.3746    0.0000 C   0  0  2  0  0  0
    7.1544   -5.1435    0.0000 C   0  0
    5.0255   -6.3822    0.0000 N   0  0
    5.7264   -5.1546    0.0000 O   0  0
    8.5893   -7.6125    0.0000 C   0  0
    4.3288   -7.6091    0.0000 N   0  0
    8.5783   -5.9654    0.0000 C   0  0  1  0  0  0
    9.2913   -6.3690    0.0000 C   0  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  1  6
 20 23  1  1
 21 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  6
 31 33  1  0
 32 34  1  0
 32 35  2  0
 33 36  1  0
 36 37  1  0
 36 38  2  0
  6  7  2  0
 20 21  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 10 12  1  0
 10 13  1  6
 12 14  1  0
 12 15  1  1
 39 40  2  0
 39 41  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  2  0
 47 43  1  1
 43 48  1  0
 44 49  1  0
 44 50  2  0
 45 51  1  6
 46 52  1  0
 47 53  1  0
 45 47  1  0
 46 49  1  0
 14 16  1  0
 53  1  1  0
 48  1  2  0
 17 16  1  6
 53 54  1  6
M  END
> <Source_Id>
2938

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-Methenyltetrahydromethanopterin"

> <Canonical_Smiles>
C[C@@H]1NC2=C(N3C=N([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N

> <MMDid>
40465

> <Molecular_Formula>
C31H44N6O16P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.255146

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
    4.9586    0.5655    0.0000 N   0  0
    4.2069    0.8034    0.0000 C   0  0
    4.7586   -0.7552    0.0000 C   0  0  2  0  0  0
    5.4138    1.2138    0.0000 C   0  0
    4.2000    1.5931    0.0000 C   0  0
    3.5207    0.4000    0.0000 N   0  0
    4.1069   -0.2828    0.0000 O   0  0
    4.5207   -1.4931    0.0000 C   0  0  1  0  0  0
    4.9483    1.8345    0.0000 N   0  0
    3.5103    1.9897    0.0000 C   0  0
    2.8207    0.7862    0.0000 C   0  0
    3.4655   -0.7414    0.0000 C   0  0  1  0  0  0
    3.7172   -1.4931    0.0000 C   0  0  1  0  0  0
    4.9241   -2.1828    0.0000 O   0  0
    2.8207    1.5862    0.0000 N   0  0
    3.5069    2.7828    0.0000 O   0  0
    2.7241   -0.5069    0.0000 C   0  0
    3.2655   -2.1379    0.0000 O   0  0
    2.0862   -0.4793    0.0000 O   0  0
    1.2310   -0.4759    0.0000 P   0  0
    0.1655   -0.4793    0.0000 O   0  0
    1.2310   -1.3966    0.0000 O   0  0
    1.2345    0.4103    0.0000 O   0  0
   -0.8207   -0.4759    0.0000 P   0  0
   -1.6724   -0.4828    0.0000 O   0  0
   -0.8172   -1.3552    0.0000 O   0  0
   -0.8207    0.4103    0.0000 O   0  0
   -2.4966   -0.4724    0.0000 C   0  0
   -3.2345   -0.7310    0.0000 C   0  0  1  0  0  0
   -3.8897   -0.2897    0.0000 O   0  0
   -3.4414   -1.5345    0.0000 C   0  0  2  0  0  0
   -4.5276   -0.7862    0.0000 C   0  0  2  0  0  0
   -4.2621   -1.5517    0.0000 C   0  0  2  0  0  0
   -2.9724   -2.1138    0.0000 O   0  0
   -5.3069   -0.0241    0.0000 N   0  0
   -4.7034   -2.1724    0.0000 O   0  0
   -4.7034    0.4207    0.0000 C   0  0
   -6.0862    0.3862    0.0000 C   0  0
   -4.7000    1.2172    0.0000 C   0  0
   -6.0759    1.1345    0.0000 C   0  0
   -5.4035    1.5690    0.0000 C   0  0
   -4.0379    1.6517    0.0000 C   0  0
   -4.0414    2.3552    0.0000 N   0  0
   -3.3310    1.3000    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  1  0
 10 16  2  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  2  0
 37 39  2  0
 38 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 41  2  0
M  END
> <Source_Id>
2981

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinamide hypoxanthine dinucleotide"

> <Canonical_Smiles>
NC(=O)C1=CN(=CC=C1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC=Nc45)[C@@H](O)[C@H]2O

> <MMDid>
40466

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.100968

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    2.4828    0.3724    0.0000 N   0  0
    1.7069    0.6241    0.0000 C   0  0
    1.8276   -0.8517    0.0000 C   0  0  2  0  0  0
    2.9552    1.0241    0.0000 C   0  0
    1.7069    1.4345    0.0000 C   0  0
    1.0000    0.2103    0.0000 N   0  0
    1.1724   -0.3862    0.0000 O   0  0
    1.5793   -1.6276    0.0000 C   0  0  1  0  0  0
    2.4828    1.6897    0.0000 N   0  0
    1.0000    1.8414    0.0000 C   0  0
    0.3000    0.6241    0.0000 C   0  0
    0.5241   -0.8517    0.0000 C   0  0  1  0  0  0
    0.7655   -1.6276    0.0000 C   0  0  1  0  0  0
    2.1069   -2.2172    0.0000 O   0  0
    0.3000    1.4345    0.0000 N   0  0
    0.9966    2.6483    0.0000 N   0  0
   -0.2448   -0.6000    0.0000 C   0  0
    0.2897   -2.2793    0.0000 O   0  0
   -0.8414   -0.0724    0.0000 S   0  0
   -1.5414   -0.4759    0.0000 C   0  0
   -0.8414    0.7310    0.0000 C   0  0
   -2.2414   -0.0724    0.0000 C   0  0
   -2.9414   -0.4759    0.0000 C   0  0
   -3.6414   -0.0724    0.0000 C   0  0
   -2.9414   -1.2862    0.0000 O   0  0
   -4.3379   -0.4793    0.0000 O   0  0
   -3.6379    0.7310    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 24 27  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
M  END
> <Source_Id>
2983

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Adenosyl-4-methylthio-2-oxobutanoate"

> <Canonical_Smiles>
CS(CCC(=O)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23

> <MMDid>
40467

> <Molecular_Formula>
C15H20N5O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.113431

$$$$

  SciTegic01210911002D

 44 49  0  0  0  0            999 V2000
   11.8070   -6.6150    0.0000 C   0  0
   11.0712   -6.9360    0.0000 C   0  0
   11.8629   -5.8129    0.0000 N   0  0
   12.5954   -6.9184    0.0000 C   0  0
   10.3140   -6.6336    0.0000 C   0  0
   12.6443   -5.6265    0.0000 C   0  0
   13.0742   -6.3057    0.0000 C   0  0
    9.5998   -6.9921    0.0000 C   0  0
   10.1871   -5.8344    0.0000 N   0  0
   12.9328   -4.9045    0.0000 C   0  0
   10.1312   -4.1019    0.0000 N   0  0
    9.0254   -6.4565    0.0000 C   0  0
    9.3988   -5.7039    0.0000 C   0  0
   12.6374   -4.1833    0.0000 C   0  0
   10.2333   -3.3026    0.0000 C   0  0
    9.3319   -4.2427    0.0000 C   0  0
    9.0787   -4.9930    0.0000 C   0  0
   12.9998   -3.4544    0.0000 C   0  0
   11.8415   -4.0598    0.0000 N   0  0
    9.5045   -2.9616    0.0000 C   0  0
   10.9622   -2.9126    0.0000 C   0  0
    8.9523   -3.5386    0.0000 C   0  0
   12.4261   -2.8982    0.0000 C   0  0
   11.7117   -3.2716    0.0000 C   0  0
    9.4976   -2.1486    0.0000 C   0  0
    8.1427   -3.5386    0.0000 C   0  0
   12.4192   -2.0850    0.0000 C   0  0
   10.1986   -1.7340    0.0000 C   0  0
   13.8024   -3.3210    0.0000 C   0  0
   14.3438   -3.9785    0.0000 C   0  0
   12.5734   -7.7730    0.0000 C   0  0
   13.3082   -8.2172    0.0000 C   0  0
   13.2866   -9.0712    0.0000 C   0  0
   14.0214   -9.5153    0.0000 O   0  0
   12.5386   -9.4852    0.0000 O   0  0
    9.5673   -7.7878    0.0000 C   0  0
    8.8585   -8.1617    0.0000 C   0  0
    8.8260   -8.9575    0.0000 C   0  0
    8.1172   -9.3272    0.0000 O   0  0
    9.4980   -9.3877    0.0000 O   0  0
    8.1720   -6.4956    0.0000 C   0  0
   13.8488   -6.3431    0.0000 C   0  0
   10.9726   -4.9580    0.0000 Mg  0  0
   11.8080   -9.0410    0.0000 C   0  0
 13 17  2  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  2  0
  3  6  1  0
 33 35  1  0
  4  7  2  0
  8 36  1  0
  5  8  1  0
 36 37  1  0
  5  9  2  0
 37 38  1  0
  6 10  2  0
 38 39  1  0
  8 12  2  0
 38 40  2  0
  9 13  1  0
 12 41  1  0
 10 14  1  0
  7 42  1  0
 11 15  1  0
 11 43  1  0
  3 43  1  0
 11 16  1  0
 35 44  1  0
M  END
> <Source_Id>
3043

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Magnesium protoporphyrin monomethyl ester"

> <Canonical_Smiles>
COC(=O)CCC1=C(C)\C\2=C\C3=N\C(=C/c4c(C=C)c(C)c5\C=C\6/N=C(\C=C\1/N2[Mg]n45)C(=C6C)CCC(=O)O)\C(=C3C=C)C

> <MMDid>
40468

> <Molecular_Formula>
C35H34MgN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
701.162474

$$$$

  SciTegic01210911002D

 19 19  0  0  1  0            999 V2000
    6.3357   -6.4009    0.0000 C   0  0
    5.6322   -5.9974    0.0000 C   0  0
    6.3357   -7.1388    0.0000 C   0  0
    7.6184   -6.4009    0.0000 N   0  0
    4.9253   -6.4009    0.0000 C   0  0  1  0  0  0
    6.9736   -7.5078    0.0000 N   0  0
    7.6184   -7.1388    0.0000 C   0  0
    4.2253   -5.9974    0.0000 C   0  0
    4.9253   -7.2147    0.0000 N   0  0
    3.5184   -6.4009    0.0000 O   0  0
    4.2253   -5.1802    0.0000 O   0  0
    8.3192   -7.5465    0.0000 C   0  0
    9.0292   -7.1333    0.0000 C   0  0
    9.7417   -7.5417    0.0000 C   0  0
   10.4542   -7.1292    0.0000 C   0  0
    9.7435   -8.3667    0.0000 N   0  0
   11.1691   -7.5408    0.0000 O   0  0
   10.4532   -6.3042    0.0000 O   0  0
    9.0299   -8.7807    0.0000 C   0  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  7 12  1  0
  1  2  1  0
 12 13  1  0
  1  3  2  0
 13 14  1  0
  1  4  1  0
 14 15  1  0
  2  5  1  0
 14 16  1  0
  3  6  1  0
 15 17  1  0
  4  7  2  0
 15 18  2  0
  5  8  1  0
 16 19  1  0
M  END
> <Source_Id>
3132

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine"

> <Canonical_Smiles>
CNC(CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
40469

> <Molecular_Formula>
C11H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.132806

$$$$

  SciTegic01210911002D

 32 33  0  0  1  0            999 V2000
    0.5517   -0.1276    0.0000 C   0  0  2  0  0  0
   -0.1552    0.2793    0.0000 C   0  0  2  0  0  0
    1.2586    0.2793    0.0000 C   0  0  1  0  0  0
    0.5448   -1.0862    0.0000 O   0  0
   -0.1552    1.0966    0.0000 C   0  0  1  0  0  0
   -0.8621   -0.1276    0.0000 N   0  0
    1.2586    1.0966    0.0000 C   0  0  2  0  0  0
    1.9655   -0.1276    0.0000 O   0  0
   -0.2310   -1.7483    0.0000 C   0  0  1  0  0  0
    0.5517    1.5069    0.0000 C   0  0  2  0  0  0
   -0.8621    1.4966    0.0000 O   0  0
   -1.5690    0.2759    0.0000 C   0  0
    1.9724    1.5069    0.0000 O   0  0
   -0.4862   -2.5655    0.0000 C   0  0  1  0  0  0
   -0.8931   -1.2655    0.0000 O   0  0
    0.5448    2.3241    0.0000 N   0  0
   -2.2759   -0.1310    0.0000 N   0  0
   -1.5690    1.0897    0.0000 N   0  0
    2.7862    1.5069    0.0000 P   0  0
   -1.3000   -2.5655    0.0000 C   0  0  2  0  0  0
    0.0897   -3.1034    0.0000 O   0  0
   -1.5586   -1.7483    0.0000 C   0  0  2  0  0  0
   -0.1586    2.7310    0.0000 C   0  0
    2.7828    0.6897    0.0000 O   0  0
    3.6034    1.5069    0.0000 O   0  0
    2.7828    2.3241    0.0000 O   0  0
   -1.7862   -3.2207    0.0000 C   0  0
   -0.9345   -3.2966    0.0000 O   0  0
   -2.2690   -1.3345    0.0000 C   0  0
   -0.8655    2.3241    0.0000 N   0  0
   -0.1586    3.5483    0.0000 N   0  0
   -2.6034   -3.1310    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  1
  9  4  1  1
  5 10  1  0
  5 11  1  6
  6 12  1  0
  7 13  1  6
  9 14  1  0
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 15 22  1  0
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 19 24  1  0
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 20 27  1  1
 20 28  1  0
 22 29  1  6
 23 30  1  0
 23 31  2  0
 27 32  1  0
  7 10  1  0
 20 22  1  0
M  END
> <Source_Id>
3167

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]2NC(=N)N)[C@H](O)[C@@]1(O)CO

> <MMDid>
40470

> <Molecular_Formula>
C14H29N6O11P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.163196

$$$$

  SciTegic01210911002D

 45 49  0  0  1  0            999 V2000
    4.7586    0.5207    0.0000 N   0  0
    3.9759    0.7966    0.0000 C   0  0
    4.5690   -0.7724    0.0000 C   0  0  2  0  0  0
    5.2690    1.1793    0.0000 C   0  0
    3.9966    1.6276    0.0000 C   0  0
    3.2483    0.3931    0.0000 N   0  0
    3.9414   -0.3207    0.0000 O   0  0
    4.3379   -1.4828    0.0000 C   0  0  1  0  0  0
    4.7966    1.8690    0.0000 N   0  0
    3.2828    2.0586    0.0000 C   0  0
    2.5345    0.8241    0.0000 C   0  0
    3.3276   -0.7586    0.0000 C   0  0  1  0  0  0
    3.5724   -1.4828    0.0000 C   0  0  1  0  0  0
    4.6345   -2.0931    0.0000 O   0  0
    2.5517    1.6621    0.0000 N   0  0
    3.3000    2.8931    0.0000 N   0  0
    2.6138   -0.5379    0.0000 C   0  0
    3.1379   -2.1000    0.0000 O   0  0
    2.0069   -0.5103    0.0000 O   0  0
    1.1862   -0.5069    0.0000 P   0  0
    0.1621   -0.5103    0.0000 O   0  0
    1.1862   -1.3897    0.0000 O   0  0
    1.1897    0.3414    0.0000 O   0  0
   -0.7862   -0.5069    0.0000 P   0  0
   -1.6000   -0.5103    0.0000 O   0  0
   -0.7793   -1.3552    0.0000 O   0  0
   -0.7862    0.3414    0.0000 O   0  0
   -2.4793   -0.4931    0.0000 C   0  0
   -2.9586   -0.8724    0.0000 C   0  0  1  0  0  0
   -3.5897   -0.4552    0.0000 O   0  0
   -3.1586   -1.6483    0.0000 C   0  0  2  0  0  0
   -4.1966   -0.9310    0.0000 C   0  0  2  0  0  0
   -3.9448   -1.6621    0.0000 C   0  0  2  0  0  0
   -2.6897   -2.3034    0.0000 O   0  0
   -4.5828    0.0586    0.0000 N   0  0
   -4.3759   -2.3034    0.0000 O   0  0
   -3.8621    0.4759    0.0000 C   0  0
   -5.3069    0.4759    0.0000 C   0  0  2  0  0  0
   -3.8621    1.3103    0.0000 C   0  0
   -5.3069    1.3103    0.0000 C   0  0
   -6.0241    0.0586    0.0000 O   0  0
   -4.5828    1.7241    0.0000 C   0  0
   -3.1414    1.7241    0.0000 C   0  0
   -3.1414    2.5586    0.0000 N   0  0
   -2.4207    1.3069    0.0000 O   0  0
  1  2  1  0
  3  1  1  1
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
  8 13  1  0
  8 14  1  6
 10 15  2  0
 10 16  1  0
 12 17  1  1
 13 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 29 28  1  6
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  1
 32 35  1  6
 33 36  1  1
 35 37  1  0
 35 38  1  0
 37 39  2  0
 38 40  1  0
 38 41  1  1
 39 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  2  0
  5  9  1  0
 11 15  1  0
 12 13  1  0
 32 33  1  0
 40 42  1  0
M  END
> <Source_Id>
3210

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide"

> <Canonical_Smiles>
NC(=O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
40471

> <Molecular_Formula>
C21H31N7O15P2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
683.135342

$$$$

  SciTegic01210911002D

 50 49  0  0  0  0            999 V2000
   -1.0069    0.3138    0.0000 C   0  0
   -0.3345    0.7034    0.0000 O   0  0
   -1.0069   -0.4552    0.0000 C   0  0
   -1.6724    0.7000    0.0000 S   0  0
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   -0.3345   -0.8483    0.0000 O   0  0
   -2.3448    1.0862    0.0000 C   0  0
    1.2069    0.7034    0.0000 C   0  0
    0.4345    1.4828    0.0000 O   0  0
    0.4379   -0.0690    0.0000 O   0  0
   -0.3379   -1.6965    0.0000 P   0  0
   -3.0172    0.7000    0.0000 C   0  0
    1.8793    0.3138    0.0000 C   0  0
    0.3897   -1.6965    0.0000 O   0  0
   -1.1138   -1.6965    0.0000 O   0  0
   -0.3207   -2.5966    0.0000 O   0  0
   -3.6862    1.0862    0.0000 C   0  0
    2.5517    0.7034    0.0000 C   0  0
    0.7759   -2.3690    0.0000 C   0  0
   -4.3586    0.7000    0.0000 C   0  0
    3.2241    0.3138    0.0000 C   0  0
    1.5517   -2.3690    0.0000 C   0  0
   -5.0276    1.0862    0.0000 C   0  0
    3.8931    0.7034    0.0000 C   0  0
    1.9379   -3.0379    0.0000 N   0  0
   -5.7000    0.7000    0.0000 C   0  0
    4.5621    0.3138    0.0000 C   0  0
    2.9931   -3.0000    0.0000 C   0  0
    1.4172   -3.8034    0.0000 C   0  0
    2.4966   -3.8655    0.0000 C   0  0
   -6.3690    1.0862    0.0000 C   0  0
    5.2345    0.7034    0.0000 C   0  0
   -6.3690    1.8621    0.0000 C   0  0
    5.9069    0.3138    0.0000 C   0  0
   -5.6966    2.2483    0.0000 C   0  0
    5.9069   -0.4552    0.0000 C   0  0
   -5.0241    1.8621    0.0000 C   0  0
    5.2345   -0.8483    0.0000 C   0  0
   -4.3586    2.2483    0.0000 C   0  0
    4.5621   -0.4552    0.0000 C   0  0
   -3.6862    1.8621    0.0000 C   0  0
    3.8966   -0.8483    0.0000 C   0  0
   -3.0138    2.2483    0.0000 C   0  0
    3.2241   -0.4552    0.0000 C   0  0
   -2.3448    1.8621    0.0000 C   0  0
    2.5517   -0.8483    0.0000 C   0  0
   -1.6724    2.2483    0.0000 C   0  0
    1.8793   -0.4552    0.0000 C   0  0
   -1.0035    1.8621    0.0000 C   0  0
    1.2138   -0.8483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 25 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 50  1  0
M  END
> <Source_Id>
3214

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3- phosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCSC(COP(=O)(O)OCCN(C)(C)C)OP(=O)(O)CCCCCCCCCCCCCCCC

> <MMDid>
40472

> <Molecular_Formula>
C39H84NO7P2S

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.544374

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
   -0.4759    0.0414    0.0000 C   0  0
   -0.4759   -0.7483    0.0000 C   0  0
    0.2069    0.4345    0.0000 N   0  0
   -1.1586    0.4345    0.0000 S   0  0
    0.2069   -1.1448    0.0000 O   0  0
    0.8862    0.0414    0.0000 C   0  0
   -1.8448    0.0345    0.0000 C   0  0
    0.2034   -1.9241    0.0000 P   0  0
    1.5690    0.4345    0.0000 C   0  0
   -2.5207    0.4276    0.0000 C   0  0
    0.9862   -1.9207    0.0000 O   0  0
   -0.5862   -1.9207    0.0000 O   0  0
    0.2034   -2.7138    0.0000 O   0  0
    2.2517    0.0414    0.0000 C   0  0
   -3.2034    0.0345    0.0000 C   0  0
    1.3828   -2.6034    0.0000 C   0  0
    2.9345    0.4345    0.0000 C   0  0
   -3.8897    0.4276    0.0000 C   0  0
    2.2483   -2.6172    0.0000 C   0  0
    3.6172    0.0414    0.0000 C   0  0
   -4.5724    0.0345    0.0000 C   0  0
    2.6690   -3.3759    0.0000 N   0  0
    4.2931    0.4345    0.0000 C   0  0
   -5.2552    0.4276    0.0000 C   0  0
    3.1207   -4.2793    0.0000 C   0  0
    2.0724   -4.2793    0.0000 C   0  0
    3.6000   -3.3621    0.0000 C   0  0
    4.9793    0.0414    0.0000 C   0  0
   -5.9310    0.0345    0.0000 C   0  0
    5.6621    0.4345    0.0000 C   0  0
   -6.6138    0.4276    0.0000 C   0  0
    5.6621    1.2207    0.0000 C   0  0
   -6.6138    1.2172    0.0000 C   0  0
    4.9793    1.6138    0.0000 C   0  0
   -5.9310    1.6103    0.0000 C   0  0
    4.2931    1.2207    0.0000 C   0  0
   -5.2552    1.2172    0.0000 C   0  0
    3.6172    1.6138    0.0000 C   0  0
   -4.5724    1.6103    0.0000 C   0  0
    2.9345    1.2207    0.0000 C   0  0
   -3.8897    1.2172    0.0000 C   0  0
    2.2517    1.6138    0.0000 C   0  0
   -3.2034    1.6103    0.0000 C   0  0
    1.5690    1.2207    0.0000 C   0  0
   -2.5207    1.2172    0.0000 C   0  0
    0.8862    1.6138    0.0000 C   0  0
   -1.8448    1.6103    0.0000 C   0  0
    0.2034    1.2241    0.0000 O   0  0
    0.8966    2.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 22 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 46 49  2  0
M  END
> <Source_Id>
3219

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3- phosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCSC(COP(=O)(O)OCCN(C)(C)C)NCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
40473

> <Molecular_Formula>
C39H82N2O6PS

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.563121

$$$$

  SciTegic01210911002D

 49 53  0  0  1  0            999 V2000
    4.0655   -0.6172    0.0000 C   0  0  1  0  0  0
    4.2517    0.6172    0.0000 N   0  0
    3.8414   -1.3103    0.0000 C   0  0  1  0  0  0
    3.4552   -0.1759    0.0000 O   0  0
    3.5483    0.8379    0.0000 C   0  0
    4.6759    1.2207    0.0000 C   0  0
    3.0897   -1.3103    0.0000 C   0  0  1  0  0  0
    4.2759   -1.9103    0.0000 O   0  0
    2.8552   -0.6034    0.0000 C   0  0  1  0  0  0
    3.5448    1.5793    0.0000 C   0  0
    2.9035    0.4655    0.0000 N   0  0
    4.2414    1.8069    0.0000 N   0  0
    2.6655   -1.9138    0.0000 O   0  0
    5.0724   -1.9069    0.0000 P   0  0
    2.1552   -0.3862    0.0000 C   0  0
    2.8931    1.9552    0.0000 C   0  0
    2.2517    0.8241    0.0000 C   0  0
    5.0759   -2.7310    0.0000 O   0  0
    5.8138   -1.9035    0.0000 O   0  0
    5.0724   -1.0759    0.0000 O   0  0
    1.5621   -0.3586    0.0000 O   0  0
    2.2483    1.5759    0.0000 N   0  0
    2.8931    2.6897    0.0000 N   0  0
    0.7621   -0.3586    0.0000 P   0  0
   -0.2345   -0.3586    0.0000 O   0  0
    0.7621   -1.2207    0.0000 O   0  0
    0.7655    0.4724    0.0000 O   0  0
   -1.1621   -0.3586    0.0000 P   0  0
   -1.9586   -0.3621    0.0000 O   0  0
   -1.1586   -1.1828    0.0000 O   0  0
   -1.1621    0.4759    0.0000 O   0  0
   -2.7310   -0.3517    0.0000 C   0  0
   -3.4207   -0.5931    0.0000 C   0  0  1  0  0  0
   -4.0345   -0.1862    0.0000 O   0  0
   -3.6138   -1.3483    0.0000 C   0  0  2  0  0  0
   -4.6276   -0.6517    0.0000 C   0  0  2  0  0  0
   -4.3828   -1.3655    0.0000 C   0  0  2  0  0  0
   -2.9414   -2.1517    0.0000 O   0  0
   -5.1000    0.4586    0.0000 N   0  0
   -4.7966   -1.9448    0.0000 O   0  0
   -4.5310    0.8759    0.0000 C   0  0
   -5.8103    0.7966    0.0000 C   0  0  2  0  0  0
   -4.5276    1.6172    0.0000 C   0  0
   -5.8138    1.5448    0.0000 C   0  0
   -6.4621    0.4655    0.0000 O   0  0
   -5.1897    1.9517    0.0000 C   0  0
   -3.9103    2.0276    0.0000 C   0  0
   -3.9138    2.6828    0.0000 N   0  0
   -3.2483    1.6931    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  6
 37 40  1  1
 39 41  1  0
 39 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  1
 43 46  1  0
 43 47  1  0
 47 48  1  0
 47 49  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 46  1  0
M  END
> <Source_Id>
3231

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate"

> <Canonical_Smiles>
NC(=O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <MMDid>
40474

> <Molecular_Formula>
C21H32N7O18P3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
763.101674

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
   16.6661  -14.9530    0.0000 N   0  0
   17.3867  -14.5323    0.0000 C   0  0
   16.6523  -15.7737    0.0000 C   0  0
   15.9523  -14.5323    0.0000 C   0  0
   17.3867  -13.7047    0.0000 C   0  0
   18.0936  -14.9392    0.0000 C   0  0
   15.9316  -16.1703    0.0000 C   0  0
   15.9523  -13.7047    0.0000 C   0  0
   16.6661  -13.2909    0.0000 C   0  0
   18.0936  -13.2909    0.0000 C   0  0
   15.9178  -16.9944    0.0000 C   0  0
   15.2212  -15.7392    0.0000 C   0  0
   18.8040  -13.7013    0.0000 C   0  0
   15.1867  -17.3909    0.0000 N   0  0
   16.6212  -17.4151    0.0000 N   0  0
   14.4798  -16.1013    0.0000 N   0  0
   14.4798  -16.9599    0.0000 C   0  0
   13.7592  -17.3496    0.0000 C   0  0
   19.5186  -13.2890    0.0000 O   0  0
   18.3247  -16.7289    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  2  0
 17 18  1  0
  8  9  2  0
 16 17  1  0
 13 19  1  0
M  END
> <Source_Id>
3234

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide"

> <Canonical_Smiles>
Br.CC1=C(CCO)C=CC=N1Cc2cnc(C)nc2N

> <MMDid>
40475

> <Molecular_Formula>
C14H20BrN4O

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.0820486

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
   16.6889  -14.9482    0.0000 N   0  0
   17.4096  -14.5309    0.0000 C   0  0
   16.6751  -15.7689    0.0000 C   0  0
   15.9786  -14.5309    0.0000 C   0  0
   17.4096  -13.6999    0.0000 C   0  0
   18.1165  -14.9378    0.0000 C   0  0
   15.9579  -16.1654    0.0000 C   0  0
   15.9786  -13.6999    0.0000 C   0  0
   16.6889  -13.2930    0.0000 C   0  0
   18.1165  -13.2861    0.0000 C   0  0
   15.9406  -16.9930    0.0000 C   0  0
   15.2475  -15.7344    0.0000 C   0  0
   18.8303  -13.6964    0.0000 C   0  0
   15.2096  -17.3861    0.0000 N   0  0
   16.6475  -17.4137    0.0000 O   0  0
   14.5061  -16.0999    0.0000 N   0  0
   14.5027  -16.9551    0.0000 C   0  0
   13.7820  -17.3482    0.0000 C   0  0
   19.5440  -13.2825    0.0000 O   0  0
   18.1199  -16.6206    0.0000 Br  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  2  0
 14 17  2  0
 17 18  1  0
  8  9  2  0
 16 17  1  0
 13 19  1  0
M  END
> <Source_Id>
3235

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2- methylpyridinium bromide"

> <Canonical_Smiles>
Br.CC1=C(CCO)C=CC=N1Cc2cnc(C)nc2O

> <MMDid>
40476

> <Molecular_Formula>
C14H19BrN3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.0660646

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
   -1.2034    0.0897    0.0000 N   0  0
   -0.8241    0.8241    0.0000 C   0  0
   -0.6207   -0.4966    0.0000 C   0  0
   -1.9207    0.5000    0.0000 C   0  0
   -0.0103    0.6897    0.0000 S   0  0
   -1.1966    1.5621    0.0000 C   0  0
    0.1138   -0.1241    0.0000 C   0  0
   -0.7552   -1.3138    0.0000 C   0  0
   -2.6345    0.0862    0.0000 C   0  0
   -2.0172    1.6103    0.0000 C   0  0
   -0.7414    2.2517    0.0000 O   0  0
    0.8483   -0.5034    0.0000 C   0  0
   -2.6345   -0.7448    0.0000 C   0  0
   -3.3586    0.4966    0.0000 C   0  0
    1.5414   -0.0552    0.0000 C   0  0
   -3.3586   -1.1690    0.0000 N   0  0
   -1.9207   -1.1586    0.0000 N   0  0
   -4.0690    0.0862    0.0000 N   0  0
    2.2759   -0.4345    0.0000 O   0  0
   -4.0690   -0.7448    0.0000 C   0  0
    2.9690    0.0138    0.0000 P   0  0
   -4.7828   -1.1586    0.0000 C   0  0
    3.7034   -0.3655    0.0000 O   0  0
    3.2207   -0.7724    0.0000 O   0  0
    2.9276    0.8379    0.0000 O   0  0
    4.3966    0.0828    0.0000 P   0  0
    5.1276   -0.2931    0.0000 O   0  0
    4.6483   -0.7034    0.0000 O   0  0
    4.3552    0.9069    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
  5  7  1  0
 18 20  1  0
M  END
> <Source_Id>
3276

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(alpha-Hydroxyethyl)thiamine diphosphate"

> <Canonical_Smiles>
CC(O)C1=N(Cc2cnc(C)nc2N)C(=C(CCOP(=O)(O)OP(=O)(O)O)S1)C

> <MMDid>
40477

> <Molecular_Formula>
C14H23N4O8P2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.071186

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   -0.1069    0.2276    0.0000 C   0  0
   -0.8310    0.6276    0.0000 C   0  0
    0.6069    0.6448    0.0000 N   0  0
   -0.1034   -0.5966    0.0000 C   0  0
   -0.8379    1.4552    0.0000 C   0  0
   -1.5414    0.2000    0.0000 C   0  0
    1.3207    0.2414    0.0000 C   0  0
    0.5966    1.4724    0.0000 C   0  0
    0.6207   -1.0035    0.0000 C   0  0
   -1.5655    1.8655    0.0000 C   0  0
   -0.1276    1.8793    0.0000 C   0  0
   -2.2690    0.6034    0.0000 C   0  0
    1.3310   -0.5862    0.0000 C   0  0
    0.6241   -1.8310    0.0000 C   0  0
   -2.2828    1.4345    0.0000 C   0  0
   -2.9759    0.1793    0.0000 O   0  0
    2.0448   -0.9966    0.0000 C   0  0
    1.3414   -2.2345    0.0000 C   0  0
   -3.0035    1.8345    0.0000 O   0  0
   -3.6966    0.5793    0.0000 C   0  0
    2.0552   -1.8172    0.0000 C   0  0
    2.7621   -0.5724    0.0000 O   0  0
   -3.7103    1.4103    0.0000 C   0  0
    2.7724   -2.2310    0.0000 O   0  0
    3.4793   -0.9759    0.0000 C   0  0
    3.4931   -1.8103    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
M  END
> <Source_Id>
3369

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Palmatine"

> <Canonical_Smiles>
COc1cc2CCN3=Cc4c(OC)c(OC)ccc4C=C3c2cc1OC

> <MMDid>
40478

> <Molecular_Formula>
C21H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.154884

$$$$

  SciTegic01210911002D

 19 22  0  0  1  0            999 V2000
   28.8177  -20.9393    0.0000 C   0  0  1  0  0  0
   27.6024  -21.6402    0.0000 C   0  0
   30.0385  -21.6286    0.0000 N   0  0  2  0  0  0
   28.8060  -19.5371    0.0000 C   0  0
   27.6141  -23.0482    0.0000 C   0  0
   26.3874  -20.9332    0.0000 C   0  0
   31.2478  -20.9101    0.0000 C   0  0
   30.0503  -23.0308    0.0000 C   0  0
   30.0153  -18.8243    0.0000 C   0  0
   26.3874  -23.7609    0.0000 C   0  0
   28.8351  -23.7435    0.0000 C   0  0
   25.1663  -21.6343    0.0000 C   0  0
   31.2305  -19.5079    0.0000 C   0  0
   29.9977  -17.4339    0.0000 C   0  0
   25.1663  -23.0541    0.0000 C   0  0
   32.3578  -18.8009    0.0000 C   0  0
   31.1954  -16.7211    0.0000 C   0  0
   32.4105  -17.3988    0.0000 C   0  0
   31.7410  -22.8186    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  6
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
  8 11  1  0
  9 13  2  0
 12 15  2  0
 17 18  1  0
  3 19  1  1
M  END
> <Source_Id>
3372

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine"

> <Canonical_Smiles>
C[N@H]12CCc3ccccc3[C@@H]1Cc4ccccc4C2

> <MMDid>
40479

> <Molecular_Formula>
C18H20N

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.159574

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
   38.6053  -11.0408    0.0000 N   0  0
   39.2459   -9.8004    0.0000 C   0  0
   39.5894  -12.0310    0.0000 C   0  0
   37.3938  -10.3478    0.0000 C   0  0
   40.6203  -10.0274    0.0000 S   0  0
   38.6168   -8.5540    0.0000 C   0  0
   40.8300  -11.4019    0.0000 C   0  0
   39.4320  -13.4112    0.0000 C   0  0
   36.1882  -11.0468    0.0000 C   0  0
   37.2309   -8.4726    0.0000 C   0  0
   39.3856   -7.3893    0.0000 O   0  0
   42.0705  -12.0426    0.0000 C   0  0
   36.1882  -12.4502    0.0000 C   0  0
   34.9652  -10.3536    0.0000 C   0  0
   43.2411  -11.2855    0.0000 C   0  0
   34.9652  -13.1667    0.0000 N   0  0
   37.3938  -13.1491    0.0000 N   0  0
   33.7655  -11.0468    0.0000 N   0  0
   44.4816  -11.9261    0.0000 O   0  0
   33.7655  -12.4502    0.0000 C   0  0
   45.6523  -11.1690    0.0000 P   0  0
   32.5599  -13.1491    0.0000 C   0  0
   46.8926  -11.8096    0.0000 O   0  0
   46.0074  -12.6366    0.0000 O   0  0
   48.0634  -11.0524    0.0000 P   0  0
   49.2980  -11.6874    0.0000 O   0  0
   48.4186  -12.5201    0.0000 O   0  0
   45.6523   -9.7733    0.0000 O   0  0
   48.0634   -9.6568    0.0000 O   0  0
   36.6019   -7.2187    0.0000 C   0  0
   35.1969   -7.1360    0.0000 C   0  0
   34.4291   -8.3020    0.0000 O   0  0
   34.5736   -5.8930    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source_Id>
3404

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Carboxy-1-hydroxypropyl-ThPP"

> <Canonical_Smiles>
CC1=C(CCOP(=O)(O)OP(=O)(O)O)SC(=N1Cc2cnc(C)nc2N)C(O)CCC(=O)O

> <MMDid>
40480

> <Molecular_Formula>
C16H25N4O10P2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.076666

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    9.6648   -4.6217    0.0000 C   0  0
    8.9572   -4.2141    0.0000 C   0  0
    9.6648   -5.3638    0.0000 C   0  0
   10.9517   -4.6217    0.0000 N   0  0
    8.2461   -4.6217    0.0000 C   0  0  1  0  0  0
   10.3069   -5.7328    0.0000 N   0  0
   10.9517   -5.3638    0.0000 C   0  0
    7.5419   -4.2141    0.0000 C   0  0
    8.2461   -5.4397    0.0000 N   0  0
    6.8309   -4.6217    0.0000 O   0  0
    7.5419   -3.3927    0.0000 O   0  0
    7.5275   -5.8522    0.0000 C   0  0
    8.9647   -5.8522    0.0000 C   0  0
    8.2492   -6.2678    0.0000 C   0  0
   11.5942   -5.7340    0.0000 S   0  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
  1  2  1  0
  9 13  1  0
  1  3  2  0
  9 14  1  0
  1  4  1  0
  7 15  1  0
M  END
> <Source_Id>
3510

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ergothioneine"

> <Canonical_Smiles>
CN(C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O

> <MMDid>
40481

> <Molecular_Formula>
C9H16N3O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.096323

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    5.2648   -7.2092    0.0000 C   0  0
    4.5613   -6.8057    0.0000 C   0  0
    5.2648   -7.9471    0.0000 C   0  0
    6.5475   -7.2092    0.0000 N   0  0
    3.8544   -7.2092    0.0000 C   0  0  1  0  0  0
    5.9027   -8.3161    0.0000 N   0  0
    6.5475   -7.9471    0.0000 C   0  0
    3.1544   -6.8057    0.0000 C   0  0
    3.8544   -8.0230    0.0000 N   0  0
    2.4475   -7.2092    0.0000 O   0  0
    3.1544   -5.9885    0.0000 O   0  0
    3.1400   -8.4355    0.0000 C   0  0
    4.5689   -8.4355    0.0000 C   0  0
    3.8575   -8.8470    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  5  9  1  6
  8 10  1  0
  8 11  2  0
  6  7  1  0
  9 12  1  0
  1  2  1  0
  9 13  1  0
  1  3  2  0
  9 14  1  0
M  END
> <Source_Id>
3514

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hercynine"

> <Canonical_Smiles>
CN(C)(C)[C@@H](Cc1c[nH]cn1)C(=O)O

> <MMDid>
40482

> <Molecular_Formula>
C9H16N3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.124252

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
    2.6000   -0.6483    0.0000 C   0  0  2  0  0  0
    3.0241    0.6310    0.0000 N   0  0
    1.9414   -0.1759    0.0000 O   0  0
    2.3448   -1.4276    0.0000 C   0  0  1  0  0  0
    2.3103    1.0379    0.0000 C   0  0
    3.7310    1.0414    0.0000 C   0  0
    1.2828   -0.6483    0.0000 C   0  0  1  0  0  0
    1.5345   -1.4276    0.0000 C   0  0  1  0  0  0
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    2.3138    1.8483    0.0000 N   0  0
    1.5276    0.8310    0.0000 O   0  0
    3.7276    1.8517    0.0000 C   0  0
    0.7069   -0.0759    0.0000 C   0  0
    0.9517   -2.0035    0.0000 O   0  0
    3.0207    2.2552    0.0000 C   0  0
   -0.0310   -0.2276    0.0000 O   0  0
    3.0172    3.0759    0.0000 N   0  0
   -0.8207   -0.2276    0.0000 P   0  0
   -1.6069   -0.2310    0.0000 O   0  0
   -0.8207   -1.0483    0.0000 O   0  0
   -0.8207    0.5828    0.0000 O   0  0
   -2.4207   -0.2276    0.0000 P   0  0
   -3.2276   -0.2276    0.0000 C   0  0
   -2.4207   -1.0414    0.0000 O   0  0
   -2.4207    0.5897    0.0000 O   0  0
   -3.9276    0.1793    0.0000 C   0  0
   -4.5034   -0.3931    0.0000 N   0  0
   -3.9310   -0.9690    0.0000 C   0  0
   -4.9103   -1.1000    0.0000 C   0  0
   -5.0862    0.1828    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  5 11  2  0
  6 12  2  0
  7 13  1  1
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 10 15  2  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  7  8  1  0
 12 15  1  0
M  END
> <Source_Id>
3586

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CMP-N-trimethyl-2-aminoethylphosphonate"

> <Canonical_Smiles>
CN(C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N

> <MMDid>
40483

> <Molecular_Formula>
C14H27N4O10P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.120245

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.6448   -0.2862    0.0000 C   0  0
   -0.0724    0.1207    0.0000 C   0  0
    1.3621    0.1276    0.0000 C   0  0
    0.6483   -1.1138    0.0000 N   0  0
   -0.7897   -0.2897    0.0000 C   0  0
    2.0793   -0.2828    0.0000 O   0  0
    1.3586    0.9552    0.0000 O   0  0
   -1.5035    0.1172    0.0000 Se  0  0
   -2.2207   -0.2931    0.0000 C   0  0
   -1.5069    0.9483    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
3596

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Se-Methylselenomethionine"

> <Canonical_Smiles>
C[SeH](C)CCC(N)C(=O)O

> <MMDid>
40484

> <Molecular_Formula>
C6H15NO2Se

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.0327556

$$$$

  SciTegic01210911002D

 31 33  0  0  1  0            999 V2000
    1.5276   -0.3966    0.0000 C   0  0  1  0  0  0
    2.0931    0.1759    0.0000 N   0  0
    1.2724   -1.1586    0.0000 C   0  0  1  0  0  0
    0.8724    0.0759    0.0000 O   0  0
    2.7793    0.5828    0.0000 C   0  0
    1.4000    0.5793    0.0000 C   0  0
    0.4724   -1.1586    0.0000 C   0  0  1  0  0  0
    1.6793   -1.9241    0.0000 O   0  0
    0.2241   -0.3966    0.0000 C   0  0  1  0  0  0
    2.7828    1.3793    0.0000 C   0  0
    3.5414    0.3310    0.0000 N   0  0
    1.4000    1.3793    0.0000 N   0  0
   -0.1517   -2.0103    0.0000 O   0  0
   -0.5345   -0.1517    0.0000 C   0  0
    2.0931    1.7793    0.0000 C   0  0
    3.5414    1.6241    0.0000 N   0  0
    4.0103    0.9793    0.0000 C   0  0
   -0.9517   -2.0103    0.0000 P   0  0
   -1.1069    0.4241    0.0000 O   0  0
    2.0897    2.5793    0.0000 N   0  0
   -0.9552   -1.2103    0.0000 O   0  0
   -1.7552   -2.0035    0.0000 O   0  0
   -0.9552   -2.8103    0.0000 O   0  0
   -1.9069    0.4241    0.0000 P   0  0
   -2.7103    0.4276    0.0000 O   0  0
   -1.9000    1.2241    0.0000 O   0  0
   -1.9103   -0.3793    0.0000 O   0  0
   -4.0138    0.4310    0.0000 Se  0  0
   -4.8966    0.4310    0.0000 O   0  0
   -3.9966   -0.4172    0.0000 O   0  0
   -4.0379    1.2000    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  9 14  1  1
 10 15  2  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 18 22  1  0
 18 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  7  9  1  0
 12 15  1  0
 16 17  2  0
M  END
> <Source_Id>
3600

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3'-Phosphoadenylylselenate"

> <Canonical_Smiles>
NC1=C2N=CNC2=N(C=N1)[C@@H]3O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]3O

> <MMDid>
40485

> <Molecular_Formula>
C10H16N5O13P2Se

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.9444656

$$$$

  SciTegic01210911002D

 64 68  0  0  1  0            999 V2000
    4.3308  -10.5700    0.0000 C   0  0
    3.6088  -10.1852    0.0000 C   0  0  2  0  0  0
    5.0776  -10.2915    0.0000 C   0  0
    4.2004  -11.3713    0.0000 N   0  0
    3.0171  -10.7597    0.0000 C   0  0  1  0  0  0
    3.6192   -9.3701    0.0000 C   0  0
    5.8030  -10.5976    0.0000 C   0  0
    3.3922  -11.4989    0.0000 C   0  0  2  0  0  0
    2.1444  -10.2895    0.0000 C   0  0
    2.3568   -8.9067    0.0000 C   0  0
    2.9137   -8.9571    0.0000 C   0  0
    6.5043  -10.1818    0.0000 C   0  0  2  0  0  0
    5.9748  -11.3955    0.0000 N   0  0
    3.3957  -12.9943    0.0000 C   0  0  1  0  0  0
    1.3084  -10.5814    0.0000 C   0  0
    2.9240   -8.1449    0.0000 C   0  0
    7.1167  -10.7252    0.0000 C   0  0  1  0  0  0
    6.5009   -9.3564    0.0000 C   0  0
    7.2828   -9.7832    0.0000 C   0  0
    6.7864  -11.4713    0.0000 C   0  0
    1.3516  -11.3328    0.0000 O   0  0
    0.5589  -10.0808    0.0000 O   0  0
    2.5179   -7.4113    0.0000 O   0  0
    3.6364   -7.7434    0.0000 O   0  0
    7.9318  -10.7218    0.0000 C   0  0
    7.2098   -8.9468    0.0000 C   0  0
    7.0926  -12.2278    0.0000 C   0  0
    3.0171  -13.7311    0.0000 C   0  0  1  0  0  0
    4.1970  -13.1153    0.0000 N   0  0
    8.3345  -10.0094    0.0000 C   0  0
    7.2098   -8.1351    0.0000 O   0  0
    7.9180   -9.3529    0.0000 O   0  0
    6.7657  -12.9808    0.0000 C   0  0
    3.6054  -14.2951    0.0000 C   0  0  2  0  0  0
    2.2158  -13.8614    0.0000 C   0  0
    4.3274  -13.9235    0.0000 C   0  0
    9.1530  -10.0025    0.0000 C   0  0
    7.1202  -13.7277    0.0000 C   0  0
    5.9575  -13.0946    0.0000 N   0  0
    3.5985  -15.1137    0.0000 C   0  0
    1.9304  -14.6213    0.0000 C   0  0
    5.0776  -14.2020    0.0000 C   0  0
    9.5551   -9.2943    0.0000 O   0  0
    9.5654  -10.7114    0.0000 O   0  0
    6.5250  -14.2814    0.0000 C   0  0  1  0  0  0
    7.9451  -13.7486    0.0000 C   0  0
    5.8099  -13.8959    0.0000 C   0  0
    2.8834  -15.5226    0.0000 C   0  0
    1.1291  -14.7593    0.0000 O   0  0
    2.4461  -15.2510    0.0000 O   0  0
    6.5293  -15.0346    0.0000 C   0  0
    2.8800  -16.3446    0.0000 C   0  0
    7.3504  -15.4337    0.0000 C   0  0
    2.1745  -16.7473    0.0000 O   0  0
    3.5812  -16.7542    0.0000 O   0  0
    7.3221  -16.2904    0.0000 C   0  0
    6.8137  -16.7954    0.0000 O   0  0
    8.1967  -16.6651    0.0000 O   0  0
    5.0292  -12.2834    0.0000 Co  0  0
    4.0125  -15.0042    0.0000 C   0  0
    2.6875  -11.9167    0.0000 C   0  0
    5.0943  -15.0268    0.0000 C   0  0
    5.0951   -9.4667    0.0000 C   0  0
    7.5250  -14.4376    0.0000 C   0  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
 12 19  1  6
 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  6
 18 26  1  0
 20 27  2  0
 14 28  1  0
 14 29  1  6
 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  2  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  1  0
 38 46  1  0
 39 47  1  0
 40 48  1  0
 41 49  1  0
 41 50  2  0
 45 51  1  6
 48 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
  5  8  1  0
 17 20  1  0
 34 36  1  0
 42 47  2  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
  4 59  1  0
  8 61  1  6
  2  6  1  6
 42 62  1  0
  3  7  1  0
  3 63  1  0
  4  8  1  0
 38 64  1  0
M  END
> <Source_Id>
3625

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobyrinate"

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co]

> <MMDid>
40486

> <Molecular_Formula>
C45H59CoN4O14

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.3359812

$$$$

  SciTegic01210911002D

 68 72  0  0  1  0            999 V2000
   22.4635  -34.3323    0.0000 Co  0  0
   21.0665  -32.9963    0.0000 N   0  0
   21.0605  -35.8085    0.0000 N   0  0
   23.9275  -33.0389    0.0000 N   0  0
   23.8909  -35.7719    0.0000 N   0  0
   19.7673  -33.2098    0.0000 C   0  0  1  0  0  0
   21.2862  -31.7153    0.0000 C   0  0
   19.7673  -35.6194    0.0000 C   0  0
   21.2740  -37.1077    0.0000 C   0  0
   23.6469  -31.7518    0.0000 C   0  0
   25.2329  -33.1610    0.0000 C   0  0
   23.6592  -37.0588    0.0000 C   0  0
   25.2024  -35.6010    0.0000 C   0  0
   19.1694  -32.0203    0.0000 C   0  0  2  0  0  0
   18.4802  -33.5452    0.0000 C   0  0
   20.1149  -31.0992    0.0000 C   0  0  2  0  0  0
   22.4757  -31.2639    0.0000 C   0  0
   19.1694  -36.7905    0.0000 C   0  0  1  0  0  0
   20.1149  -37.7116    0.0000 C   0  0  1  0  0  0
   22.4757  -37.5653    0.0000 C   0  0
   24.7876  -31.0930    0.0000 C   0  0  2  0  0  0
   25.7636  -31.9593    0.0000 C   0  0  2  0  0  0
   25.7270  -34.3811    0.0000 C   0  0
   24.8058  -37.6872    0.0000 C   0  0  2  0  0  0
   25.7698  -36.7845    0.0000 C   0  0
   16.8140  -32.1481    0.0000 C   0  0
   18.8218  -30.7454    0.0000 C   0  0
   20.1393  -29.7877    0.0000 C   0  0
   22.4697  -29.9341    0.0000 C   0  0
   17.8824  -37.0102    0.0000 C   0  0
   20.1027  -39.0231    0.0000 C   0  0
   21.9254  -40.5610    0.0000 C   0  0
   22.4697  -38.8829    0.0000 C   0  0
   24.7816  -29.7694    0.0000 C   0  0
   23.1627  -28.3776    0.0000 C   0  0
   27.0811  -31.9531    0.0000 C   0  0
   24.9401  -38.9987    0.0000 C   0  0
   26.9685  -35.7489    0.0000 C   0  0
   26.2577  -38.0288    0.0000 C   0  0
   15.7413  -30.8735    0.0000 C   0  0
   19.0109  -29.1227    0.0000 C   0  0
   17.4248  -38.2363    0.0000 C   0  0
   18.9499  -39.6819    0.0000 C   0  0
   25.9161  -29.1045    0.0000 C   0  0
   27.7279  -30.8124    0.0000 C   0  0
   26.1358  -39.5416    0.0000 C   0  0
   14.3659  -30.8673    0.0000 N   0  0
   16.2024  -29.6810    0.0000 O   0  0
   19.0231  -27.8113    0.0000 C   0  0
   16.1316  -38.4436    0.0000 N   0  0
   18.2483  -39.2427    0.0000 O   0  0
   18.9437  -40.9995    0.0000 C   0  0
   25.9100  -27.7929    0.0000 N   0  0
   27.0569  -29.7632    0.0000 O   0  0
   29.0393  -30.8064    0.0000 C   0  0
   26.2577  -40.8470    0.0000 C   0  0
   17.8945  -27.1403    0.0000 N   0  0
   20.1699  -27.1646    0.0000 O   0  0
   17.8152  -41.6523    0.0000 N   0  0
   20.0723  -41.6645    0.0000 O   0  0
   29.6920  -29.6656    0.0000 N   0  0
   29.7042  -31.9471    0.0000 O   0  0
   25.1902  -41.5974    0.0000 N   0  0
   27.4716  -41.3899    0.0000 O   0  0
   17.8152  -43.0126    0.0000 C   0  0
   16.6319  -43.7018    0.0000 C   0  0
   15.4607  -43.0186    0.0000 C   0  0
   16.6319  -45.0560    0.0000 O   0  0
  1  2  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  6 15  1  6
  7 16  1  0
  7 17  2  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  2  0
 12 24  1  0
 13 25  1  0
 14 26  1  1
 14 27  1  6
 16 28  1  6
 17 29  1  0
 18 30  1  1
 19 31  1  6
 19 32  1  1
 20 33  1  0
 21 34  1  1
 21 35  1  6
 22 36  1  6
 24 37  1  6
 25 38  1  0
 25 39  1  0
 26 40  1  0
 28 41  1  0
 30 42  1  0
 31 43  1  0
 34 44  1  0
 36 45  1  0
 37 46  1  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 42 50  1  0
 42 51  2  0
 43 52  1  0
 44 53  1  0
 44 54  2  0
 45 55  1  0
 46 56  1  0
 49 57  1  0
 49 58  2  0
 52 59  1  0
 52 60  2  0
 55 61  1  0
 55 62  2  0
 56 63  1  0
 56 64  2  0
 59 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
  6  8  1  0
 10 17  1  0
 12 20  2  0
 13 23  1  0
 14 16  1  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
M  END
> <Source_Id>
3626

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobinamide"

> <Canonical_Smiles>
CC(O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co])\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)C(C)(C)[C@@H]3CCC(=O)N)\C

> <MMDid>
40487

> <Molecular_Formula>
C48H72CoN11O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.4897342

$$$$

  SciTegic01210911002D

 61 67  0  0  1  0            999 V2000
    1.4793    0.7414    0.0000 C   0  0  2  0  0  0
    2.3310    0.4483    0.0000 C   0  0  2  0  0  0
    1.0035    0.1724    0.0000 N   0  0
    1.2310    1.4483    0.0000 C   0  0
    2.0966    1.6621    0.0000 N   0  0
    2.1138   -0.2759    0.0000 C   0  0  1  0  0  0
    2.8517    0.7276    0.0000 C   0  0
    2.9690    0.0759    0.0000 C   0  0
    1.3966   -0.4552    0.0000 C   0  0
    0.5586    1.7655    0.0000 C   0  0
    2.8207    1.4655    0.0000 C   0  0
    2.2724   -1.0035    0.0000 C   0  0
    1.1000   -1.1103    0.0000 C   0  0
    0.3241    2.4655    0.0000 C   0  0  2  0  0  0
   -0.0310    1.3138    0.0000 N   0  0
    3.4586    1.8552    0.0000 O   0  0
    2.9793   -1.2276    0.0000 C   0  0
    0.4276   -1.3828    0.0000 C   0  0
   -0.4207    2.4552    0.0000 C   0  0  1  0  0  0
    0.8621    2.9690    0.0000 C   0  0
   -0.6379    1.7448    0.0000 C   0  0
    3.1345   -1.9517    0.0000 C   0  0
    0.1759   -2.0828    0.0000 C   0  0  2  0  0  0
   -0.1552   -0.9276    0.0000 N   0  0
   -0.6000    3.1862    0.0000 C   0  0
   -1.1690    2.5035    0.0000 C   0  0
    0.6966    3.6931    0.0000 C   0  0
   -1.3069    1.5035    0.0000 C   0  0
    3.8414   -2.1793    0.0000 O   0  0
    2.5828   -2.4483    0.0000 O   0  0
   -0.5690   -2.0586    0.0000 C   0  0  1  0  0  0
    0.6724   -2.6310    0.0000 C   0  0
   -0.7724   -1.3414    0.0000 C   0  0
   -0.1621   -0.1793    0.0000 Ni  0  0
   -0.1966    3.8034    0.0000 N   0  0
   -1.3414    3.2207    0.0000 O   0  0
    1.2414    4.1966    0.0000 C   0  0
   -1.6310    0.8586    0.0000 C   0  0
   -1.0552   -2.6172    0.0000 C   0  0
    0.4414   -3.3379    0.0000 C   0  0
   -1.4862   -1.0793    0.0000 C   0  0
    1.0793    4.9241    0.0000 O   0  0
    1.9483    3.9724    0.0000 O   0  0
   -2.3517    0.6655    0.0000 C   0  0
   -1.2241    0.2379    0.0000 N   0  0
   -0.8034   -3.3207    0.0000 C   0  0
    0.9483   -3.8931    0.0000 O   0  0
   -0.2828   -3.4931    0.0000 O   0  0
   -1.6931   -0.3414    0.0000 C   0  0
   -2.0207   -1.6069    0.0000 C   0  0
   -2.3897   -0.0724    0.0000 C   0  0  1  0  0  0
   -2.9724    1.0828    0.0000 C   0  0
   -1.2862   -3.8862    0.0000 C   0  0
   -2.9241   -1.3414    0.0000 C   0  0
   -1.8310   -2.3241    0.0000 O   0  0
   -2.9207   -0.5966    0.0000 C   0  0
   -3.6793    0.8552    0.0000 C   0  0
   -1.0414   -4.5862    0.0000 O   0  0
   -2.0138   -3.7414    0.0000 O   0  0
   -3.8379    0.1276    0.0000 O   0  0
   -4.2241    1.3552    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  2  8  1  6
  3  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  1  6
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  2  0
 12 17  1  0
 13 18  2  0
 14 19  1  0
 14 20  1  6
 15 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
 19 25  1  1
 19 26  1  6
 20 27  1  0
 21 28  1  0
 22 29  1  0
 22 30  2  0
 23 31  1  0
 23 32  1  1
 24 33  1  0
 24 34  1  0
 25 35  1  0
 25 36  2  0
 27 37  1  0
 28 38  1  0
 31 39  1  6
 32 40  1  0
 33 41  1  0
 37 42  1  0
 37 43  2  0
 38 44  1  0
 38 45  1  0
 39 46  1  0
 40 47  1  0
 40 48  2  0
 41 49  1  0
 41 50  1  0
 44 51  1  0
 44 52  1  0
 46 53  1  0
 50 54  1  0
 50 55  2  0
 51 56  1  1
 52 57  1  0
 53 58  1  0
 53 59  2  0
 57 60  1  0
 57 61  2  0
  6  9  1  0
  7 11  1  0
 19 21  1  0
 31 33  1  0
 45 49  2  0
 49 51  1  0
 54 56  1  0
M  END
> <Source_Id>
3628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Coenzyme F430"

> <Canonical_Smiles>
C[C@@]12CC(=O)N[C@@]13CC4N=C(CC5N=C6[C@@H](CCC(=O)C6C7[C@@H](CCC(=O)O)[C@H](CC(=O)O)\C(=C\C(=N3)[C@H]2CCC(=O)O)\N7[Ni])C5CC(=O)O)[C@](C)([C@@H]4CCC(=O)O)C(=O)N

> <MMDid>
40488

> <Molecular_Formula>
C41H51N6NiO13

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.2867619

$$$$

  SciTegic01210911002D

 18 19  0  0  1  0            999 V2000
   -0.1690   -0.5414    0.0000 C   0  0  2  0  0  0
    0.6276   -0.3241    0.0000 N   0  0
   -0.8379   -0.0586    0.0000 O   0  0
   -0.4241   -1.3276    0.0000 C   0  0  1  0  0  0
    1.3517    0.0897    0.0000 C   0  0
   -0.0862    0.0966    0.0000 C   0  0
   -1.5035   -0.5448    0.0000 C   0  0  1  0  0  0
   -1.2483   -1.3276    0.0000 C   0  0  1  0  0  0
    0.1586   -1.9103    0.0000 O   0  0
    1.3552    0.9172    0.0000 C   0  0
   -0.0828    0.9241    0.0000 C   0  0
   -2.3138   -0.3241    0.0000 C   0  0
   -1.8414   -1.9103    0.0000 O   0  0
    0.6345    1.3345    0.0000 C   0  0
    2.0621    1.3414    0.0000 C   0  0
   -2.5241    0.4793    0.0000 O   0  0
    2.7793    0.9241    0.0000 O   0  0
    2.0586    2.1724    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  6
  5 10  1  0
  6 11  2  0
  7 12  1  1
  8 13  1  6
 10 14  2  0
 10 15  1  0
 12 16  1  0
 15 17  1  0
 15 18  2  0
  7  8  1  0
 11 14  1  0
M  END
> <Source_Id>
3672

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinate D-ribonucleoside"

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2=CC(=CC=C2)C(=O)O

> <MMDid>
40489

> <Molecular_Formula>
C11H14NO6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.082114

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.6034    0.5345    0.0000 N   0  0
    1.0241   -0.1621    0.0000 C   0  0
   -0.0862    0.9310    0.0000 C   0  0
    1.0241    1.2241    0.0000 C   0  0
    1.8276   -0.1621    0.0000 C   0  0
    0.6207   -0.8483    0.0000 C   0  0
   -0.7690    0.5241    0.0000 C   0  0
    1.8276    1.2241    0.0000 S   0  0
    2.2207   -0.8483    0.0000 C   0  0
   -1.4586    0.9276    0.0000 C   0  0
   -0.7724   -0.2724    0.0000 C   0  0
    1.8138   -1.5345    0.0000 C   0  0
   -2.1517    0.5379    0.0000 N   0  0
   -1.4621    1.7310    0.0000 N   0  0
   -1.4655   -0.6655    0.0000 N   0  0
    2.2103   -2.2207    0.0000 O   0  0
   -2.1552   -0.2621    0.0000 C   0  0
   -2.8517   -0.6586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 13 17  2  0
 17 18  1  0
  5  8  1  0
 15 17  1  0
M  END
> <Source_Id>
3682

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamine aldehyde"

> <Canonical_Smiles>
CC1=C(CC=O)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40490

> <Molecular_Formula>
C12H15N4OS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.096657

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
   -1.0241   -0.8000    0.0000 C   0  0
   -1.0241    0.0276    0.0000 C   0  0
   -0.3103   -1.2138    0.0000 C   0  0
   -1.7552   -1.2138    0.0000 C   0  0
   -0.3103    0.4241    0.0000 O   0  0
   -1.7552    0.4241    0.0000 C   0  0
    0.3862   -0.8000    0.0000 C   0  0
   -2.4724   -0.8000    0.0000 C   0  0
   -1.7552   -2.0483    0.0000 O   0  0
    0.3862    0.0276    0.0000 C   0  0
   -2.4724    0.0276    0.0000 C   0  0
    1.1000   -1.2138    0.0000 O   0  0
    1.1000    0.4241    0.0000 C   0  0
   -3.1897    0.4241    0.0000 O   0  0
    1.8276    0.0276    0.0000 C   0  0
    1.1000    1.2586    0.0000 C   0  0
    2.5414    0.4241    0.0000 C   0  0
    1.8276    1.6724    0.0000 C   0  0
    2.5414    1.2586    0.0000 C   0  0
    3.2621    1.6724    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
  7 10  2  0
  8 11  1  0
 18 19  2  0
M  END
> <Source_Id>
3700

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin"

> <Canonical_Smiles>
OC1=CC2=OC(=C(O)C=C2C(=C1)O)c3ccc(O)cc3

> <MMDid>
40491

> <Molecular_Formula>
C15H11O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.06065

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.2310    0.0276    0.0000 C   0  0
    0.9483    0.4241    0.0000 C   0  0
   -0.4655    0.4241    0.0000 O   0  0
    0.2310   -0.8000    0.0000 C   0  0
    1.6724    0.0276    0.0000 C   0  0
    0.9483    1.2586    0.0000 C   0  0
   -1.1793    0.0276    0.0000 C   0  0
   -0.4655   -1.2172    0.0000 C   0  0
    0.9483   -1.2172    0.0000 O   0  0
    2.3862    0.4241    0.0000 C   0  0
    1.6724    1.6724    0.0000 C   0  0
   -1.1793   -0.8000    0.0000 C   0  0
   -1.9103    0.4241    0.0000 C   0  0
    2.3862    1.2586    0.0000 C   0  0
    3.0966    0.0034    0.0000 O   0  0
   -1.9103   -1.2172    0.0000 C   0  0
   -2.6276    0.0276    0.0000 C   0  0
    3.1069    1.6724    0.0000 O   0  0
   -2.6276   -0.8000    0.0000 C   0  0
   -1.9103   -2.0483    0.0000 O   0  0
   -3.3448    0.4241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  4  9  1  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
 10 14  1  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
  8 12  2  0
 11 14  2  0
 17 19  1  0
M  END
> <Source_Id>
3701

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin"

> <Canonical_Smiles>
OC1=CC2=OC(=C(O)C=C2C(=C1)O)c3ccc(O)c(O)c3

> <MMDid>
40492

> <Molecular_Formula>
C15H11O6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.055565

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
   -0.2724   -0.0069    0.0000 C   0  0
    0.4759    0.0034    0.0000 N   0  0
   -0.6517    0.6414    0.0000 C   0  0
   -0.6448   -0.6586    0.0000 C   0  0
    1.2276    0.0103    0.0000 S   0  0
   -1.4000    0.6379    0.0000 C   0  0
   -1.3966   -0.6621    0.0000 C   0  0
    1.2310   -0.7379    0.0000 O   0  0
    1.2276    0.7621    0.0000 O   0  0
    1.9759    0.0207    0.0000 O   0  0
   -1.7724   -0.0138    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 11  2  0
M  END
> <Source_Id>
3767

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Benzenamine sulfate"

> <Canonical_Smiles>
OS(=O)(=O)Nc1ccccc1

> <MMDid>
40493

> <Molecular_Formula>
C6H7NO3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.014665

$$$$

  SciTegic01210911002D

 25 30  0  0  0  0            999 V2000
   19.6000   -8.4000    0.0000 C   0  0
   19.6000   -9.8000    0.0000 C   0  0
   20.8124  -10.5000    0.0000 C   0  0
   22.0249   -9.8000    0.0000 C   0  0
   22.0249   -8.4000    0.0000 C   0  0
   20.8124   -7.7000    0.0000 C   0  0
   23.2373  -10.5000    0.0000 C   0  0
   24.4497   -9.8000    0.0000 N   0  0
   24.4497   -8.4000    0.0000 C   0  0
   23.2373   -7.7000    0.0000 C   0  0
   25.6622   -7.7000    0.0000 C   0  0
   25.6622   -6.3000    0.0000 C   0  0
   24.4497   -5.6000    0.0000 C   0  0
   23.2373   -6.3000    0.0000 C   0  0
   26.8746   -8.4000    0.0000 C   0  0
   28.0870   -7.7000    0.0000 C   0  0
   28.0870   -6.3000    0.0000 C   0  0
   26.8746   -5.6000    0.0000 C   0  0
   18.5596  -10.7368    0.0000 O   0  0
   19.1290  -12.0158    0.0000 C   0  0
   20.5214  -11.8694    0.0000 O   0  0
   29.4185   -8.1326    0.0000 O   0  0
   30.2414   -7.0000    0.0000 C   0  0
   29.4185   -5.8674    0.0000 O   0  0
   25.6473  -10.4915    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
  3 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 17 24  1  0
  8 25  1  0
M  END
> <Source_Id>
3847

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sanguinarine"

> <Canonical_Smiles>
CN1=Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

> <MMDid>
40494

> <Molecular_Formula>
C20H14NO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.092284

$$$$

  SciTegic01210911002D

 25 30  0  0  1  0            999 V2000
   -0.8793   -0.5862    0.0000 C   0  0
   -0.1621   -0.1724    0.0000 C   0  0  1  0  0  0
   -0.8759   -1.4172    0.0000 C   0  0
   -1.5966   -0.1690    0.0000 C   0  0
    0.5586   -0.5793    0.0000 N   0  0
   -0.1690    0.6552    0.0000 C   0  0
   -1.5966   -1.8379    0.0000 C   0  0
   -0.1517   -1.8276    0.0000 C   0  0
   -2.3172   -0.5862    0.0000 C   0  0
    1.2690   -0.1552    0.0000 C   0  0
    0.5655   -1.4069    0.0000 C   0  0
    1.2690   -0.9931    0.0000 C   0  0
    0.5448    1.0759    0.0000 C   0  0
   -2.3172   -1.4207    0.0000 C   0  0
   -3.1138   -0.3276    0.0000 O   0  0
    1.2621    0.6724    0.0000 C   0  0
    0.5310    1.8966    0.0000 C   0  0
   -3.1138   -1.6828    0.0000 O   0  0
   -3.6069   -1.0069    0.0000 C   0  0
    1.9690    1.0897    0.0000 C   0  0
    1.2414    2.3172    0.0000 C   0  0
    1.9586    1.9138    0.0000 C   0  0
    2.7586    0.8448    0.0000 O   0  0
    2.7414    2.1828    0.0000 O   0  0
    3.2345    1.5207    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  1  6
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
 23 25  1  0
  8 11  1  0
  9 14  2  0
 13 16  2  0
 18 19  1  0
 21 22  1  0
 24 25  1  0
M  END
> <Source_Id>
3848

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-cis-N-methylstylopine"

> <Canonical_Smiles>
CN12CCc3cc4OCOc4cc3[C@@H]1Cc5ccc6OCOc6c5C2

> <MMDid>
40495

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.139234

$$$$

  SciTegic01210911002D

 29 34  0  0  0  0            999 V2000
   15.6523  -15.2397    0.0000 C   0  0
   14.9386  -15.6505    0.0000 C   0  0
   16.3701  -15.6659    0.0000 C   0  0
   15.6663  -14.4181    0.0000 C   0  0
   14.9232  -16.4735    0.0000 C   0  0
   14.2222  -15.2257    0.0000 C   0  0
   17.0838  -15.2621    0.0000 C   0  0
   16.3631  -16.4945    0.0000 N   0  0
   16.3855  -14.0143    0.0000 C   0  0
   15.6411  -16.8998    0.0000 C   0  0
   13.5015  -15.6435    0.0000 C   0  0
   14.2277  -14.4027    0.0000 O   0  0
   17.0978  -14.4350    0.0000 C   0  0
   17.7877  -15.6813    0.0000 C   0  0
   17.0809  -16.9068    0.0000 C   0  0
   13.5099  -13.9890    0.0000 C   0  0
   17.8101  -14.0368    0.0000 C   0  0
   18.5055  -15.2719    0.0000 C   0  0
   18.5195  -14.4489    0.0000 C   0  0
   19.2809  -15.5412    0.0000 O   0  0
   19.3033  -14.2134    0.0000 O   0  0
   19.7772  -14.8836    0.0000 C   0  0
   14.2072  -16.8948    0.0000 C   0  0
   13.4945  -16.4721    0.0000 C   0  0
   12.8722  -17.0193    0.0000 O   0  0
   13.2004  -17.7801    0.0000 C   0  0
   14.0254  -17.7032    0.0000 O   0  0
   16.3946  -13.1894    0.0000 O   0  0
   15.6847  -12.7691    0.0000 C   0  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  2  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  2  6  1  0
  9 28  1  0
  3  7  1  0
 28 29  1  0
M  END
> <Source_Id>
3849

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Macarpine"

> <Canonical_Smiles>
COc1cc2OCOc2c3C=N(C)c4c(cc(OC)c5cc6OCOc6cc45)c13

> <MMDid>
40496

> <Molecular_Formula>
C22H18NO6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.113414

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
   -0.8345   -0.6138    0.0000 C   0  0
   -0.1138   -0.2103    0.0000 C   0  0
   -0.8379   -1.4448    0.0000 C   0  0
   -1.5448   -0.1966    0.0000 C   0  0
   -0.1138    0.6138    0.0000 C   0  0
    0.6034   -0.6207    0.0000 N   0  0
   -1.5552   -1.8552    0.0000 C   0  0
   -0.1207   -1.8621    0.0000 C   0  0
   -2.2655   -0.6034    0.0000 C   0  0
    0.6034    1.0276    0.0000 C   0  0
    0.6000   -1.4483    0.0000 C   0  0
    1.3172   -0.2069    0.0000 C   0  0
   -2.2724   -1.4310    0.0000 C   0  0
   -2.9793   -0.1897    0.0000 O   0  0
    1.3172    0.6172    0.0000 C   0  0
    0.6034    1.8517    0.0000 C   0  0
   -2.9931   -1.8414    0.0000 O   0  0
    2.0276    1.0310    0.0000 C   0  0
    1.3138    2.2621    0.0000 C   0  0
   -3.7103   -1.4241    0.0000 C   0  0
    2.0276    1.8552    0.0000 C   0  0
    2.7345    0.6034    0.0000 O   0  0
    2.7414    2.2552    0.0000 O   0  0
    3.4517    1.8345    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 21 23  1  0
 23 24  1  0
  8 11  1  0
  9 13  2  0
 19 21  1  0
M  END
> <Source_Id>
3850

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,2-Dehydroreticuline"

> <Canonical_Smiles>
COc1ccc(CC2=N(C)CCc3cc(OC)c(O)cc23)cc1O

> <MMDid>
40497

> <Molecular_Formula>
C19H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.154884

$$$$

  SciTegic01210911002D

  6  6  0  0  0  0            999 V2000
   24.2900  -19.4548    0.0000 N   0  0
   25.3733  -18.8300    0.0000 C   0  0
   23.2124  -18.8300    0.0000 C   0  0
   24.2785  -20.6985    0.0000 C   0  0
   25.3733  -17.5805    0.0000 C   0  0
   23.2124  -17.5805    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  6  1  0
M  END
> <Source_Id>
3858

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Methylpyrrolinium"

> <Canonical_Smiles>
CN1=CCCC1

> <MMDid>
40498

> <Molecular_Formula>
C5H10N

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
84.081324

$$$$

  SciTegic01210911002D

 27 32  0  0  0  0            999 V2000
   15.6523  -13.4814    0.0000 C   0  0
   14.9386  -13.8922    0.0000 C   0  0
   16.3701  -13.9076    0.0000 C   0  0
   15.6663  -12.6598    0.0000 C   0  0
   14.9232  -14.7152    0.0000 C   0  0
   14.2222  -13.4674    0.0000 C   0  0
   17.0838  -13.5038    0.0000 C   0  0
   16.3631  -14.7362    0.0000 N   0  0
   16.3855  -12.2560    0.0000 C   0  0
   15.6411  -15.1414    0.0000 C   0  0
   13.5015  -13.8852    0.0000 C   0  0
   14.2277  -12.6444    0.0000 O   0  0
   17.0978  -12.6766    0.0000 C   0  0
   17.7877  -13.9230    0.0000 C   0  0
   17.0809  -15.1485    0.0000 C   0  0
   13.5099  -12.2307    0.0000 C   0  0
   17.8101  -12.2784    0.0000 C   0  0
   18.5055  -13.5136    0.0000 C   0  0
   18.5195  -12.6906    0.0000 C   0  0
   19.2809  -13.7829    0.0000 O   0  0
   19.3033  -12.4551    0.0000 O   0  0
   19.7772  -13.1253    0.0000 C   0  0
   14.2072  -15.1365    0.0000 C   0  0
   13.4945  -14.7138    0.0000 C   0  0
   12.8722  -15.2610    0.0000 O   0  0
   13.2004  -16.0218    0.0000 C   0  0
   14.0254  -15.9449    0.0000 O   0  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 23  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
  8 10  2  0
  9 13  1  0
 11 24  1  0
 18 19  1  0
 21 22  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END
> <Source_Id>
3930

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chelirubine"

> <Canonical_Smiles>
COc1cc2OCOc2c3C=N(C)c4c(ccc5cc6OCOc6cc45)c13

> <MMDid>
40499

> <Molecular_Formula>
C21H16NO5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.102849

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
   -1.0621   -0.2586    0.0000 P   0  0
   -0.2345   -0.2586    0.0000 C   0  0
   -1.8862   -0.2586    0.0000 O   0  0
   -1.0655   -1.0862    0.0000 O   0  0
   -1.0655    0.5655    0.0000 O   0  0
    0.3483    0.3276    0.0000 C   0  0
    1.1448    0.1172    0.0000 N   0  0
    1.7276    0.7034    0.0000 C   0  0
    1.3621   -0.6793    0.0000 C   0  0
    0.7310    0.8310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
M  END
> <Source_Id>
4024

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Trimethyl-2-aminoethylphosphonate"

> <Canonical_Smiles>
CN(C)(C)CCP(=O)(O)O

> <MMDid>
40500

> <Molecular_Formula>
C5H15NO3P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.078956

$$$$

  SciTegic01210911002D

 64 68  0  0  1  0            999 V2000
   30.6741  -29.4000    0.0000 C   0  0
   29.4923  -28.7701    0.0000 C   0  0  2  0  0  0
   31.8965  -28.9441    0.0000 C   0  0
   30.4606  -30.7116    0.0000 N   0  0
   28.5237  -29.7105    0.0000 C   0  0  1  0  0  0
   29.5093  -27.4359    0.0000 C   0  0
   33.0839  -29.4452    0.0000 C   0  0
   29.1377  -30.9205    0.0000 C   0  0  2  0  0  0
   27.0952  -28.9409    0.0000 C   0  0
   27.4429  -26.6774    0.0000 C   0  0
   28.3545  -26.7599    0.0000 C   0  0
   34.2318  -28.7646    0.0000 C   0  0  2  0  0  0
   33.3651  -30.7512    0.0000 N   0  0
   29.1434  -33.3683    0.0000 C   0  0  1  0  0  0
   25.7268  -29.4187    0.0000 C   0  0
   28.3713  -25.4304    0.0000 C   0  0
   35.2342  -29.6541    0.0000 C   0  0  1  0  0  0
   34.2262  -27.4135    0.0000 C   0  0
   35.5061  -28.1121    0.0000 C   0  0
   34.6936  -30.8753    0.0000 C   0  0
   25.7975  -30.6486    0.0000 N   0  0
   24.5000  -28.5993    0.0000 O   0  0
   27.7066  -24.2296    0.0000 O   0  0
   29.5374  -24.7732    0.0000 O   0  0
   36.5684  -29.6485    0.0000 C   0  0
   35.3866  -26.7430    0.0000 C   0  0
   35.1948  -32.1136    0.0000 C   0  0
   28.5237  -34.5743    0.0000 C   0  0  1  0  0  0
   30.4551  -33.5663    0.0000 N   0  0
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   35.3866  -25.4144    0.0000 N   0  0
   36.5459  -27.4078    0.0000 O   0  0
   34.6597  -33.3462    0.0000 C   0  0
   29.4867  -35.4975    0.0000 C   0  0  2  0  0  0
   27.2121  -34.7876    0.0000 C   0  0
   30.6685  -34.8892    0.0000 C   0  0
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   35.2400  -34.5688    0.0000 C   0  0
   33.3368  -33.5324    0.0000 N   0  0
   29.4754  -36.8375    0.0000 C   0  0
   26.7449  -36.0315    0.0000 C   0  0
   31.8965  -35.3451    0.0000 C   0  0
   39.2256  -27.3119    0.0000 O   0  0
   39.2424  -29.6315    0.0000 O   0  0
   34.2657  -35.4751    0.0000 C   0  0  1  0  0  0
   36.5902  -34.6030    0.0000 C   0  0
   33.0952  -34.8441    0.0000 C   0  0
   28.3049  -37.5068    0.0000 C   0  0
   25.4333  -36.2573    0.0000 O   0  0
   27.5891  -37.0622    0.0000 O   0  0
   34.2727  -36.7080    0.0000 C   0  0
   28.2993  -38.8523    0.0000 C   0  0
   35.6168  -37.3612    0.0000 C   0  0
   27.1445  -39.5114    0.0000 O   0  0
   29.4471  -39.5227    0.0000 O   0  0
   35.5704  -38.7636    0.0000 C   0  0
   34.7383  -39.5902    0.0000 O   0  0
   37.0020  -39.3769    0.0000 O   0  0
   31.8173  -32.2046    0.0000 Co  0  0
   30.8531  -38.1982    0.0000 C   0  0
   27.9842  -31.6044    0.0000 C   0  0
   31.9238  -36.6952    0.0000 C   0  0
   31.9251  -27.5940    0.0000 C   0  0
   35.9026  -35.7308    0.0000 C   0  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
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 35 41  1  0
 36 42  1  0
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 38 45  1  0
 38 46  1  0
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 41 50  2  0
 45 51  1  6
 48 52  1  0
 51 53  1  0
 52 54  1  0
 52 55  2  0
 53 56  1  0
 56 57  1  0
 56 58  2  0
  5  8  1  0
 17 20  1  0
 34 36  1  0
 42 47  2  0
 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
  4 59  1  0
  8 61  1  6
  2  6  1  6
 42 62  1  0
  3  7  1  0
  3 63  1  0
  4  8  1  0
 38 64  1  0
M  END
> <Source_Id>
4056

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cob(II)yrinate a,c diamide"

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)[C@](C)([C@@H]3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co]

> <MMDid>
40501

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.3679492

$$$$

  SciTegic01210911002D

 82 89  0  0  1  0            999 V2000
   28.2000  -31.8930    0.0000 Co  0  0
   26.8003  -30.5566    0.0000 N   0  0
   26.7944  -33.3618    0.0000 N   0  0
   29.6516  -30.5968    0.0000 N   0  0
   29.6227  -33.3272    0.0000 N   0  0
   32.8658  -31.8873    0.0000 C   0  0
   25.4983  -30.7697    0.0000 C   0  0  1  0  0  0
   27.0191  -29.2719    0.0000 C   0  0
   25.4983  -33.1717    0.0000 C   0  0
   27.0076  -34.6636    0.0000 C   0  0
   29.3750  -29.3180    0.0000 C   0  0
   30.9650  -30.7236    0.0000 C   0  0
   29.3865  -34.6175    0.0000 C   0  0
   30.9304  -33.1602    0.0000 C   0  0
   34.1505  -32.3134    0.0000 C   0  0  1  0  0  0
   24.9051  -29.5773    0.0000 C   0  0  2  0  0  0
   24.2138  -31.1038    0.0000 C   0  0
   25.8498  -28.6614    0.0000 C   0  0  2  0  0  0
   28.2115  -28.8284    0.0000 C   0  0
   24.8992  -34.3469    0.0000 C   0  0  1  0  0  0
   25.8439  -35.2685    0.0000 C   0  0  1  0  0  0
   28.2115  -35.1130    0.0000 C   0  0
   30.5156  -28.6557    0.0000 C   0  0  2  0  0  0
   31.4892  -29.5197    0.0000 C   0  0  2  0  0  0
   31.4488  -31.9391    0.0000 C   0  0
   30.5328  -35.2455    0.0000 C   0  0  2  0  0  0
   31.4892  -34.3411    0.0000 C   0  0
   35.2276  -31.5358    0.0000 O   0  0
   34.5709  -33.5922    0.0000 C   0  0  2  0  0  0
   23.5974  -29.5658    0.0000 C   0  0
   24.5595  -28.3042    0.0000 C   0  0
   25.8670  -27.3539    0.0000 C   0  0
   28.2000  -27.4979    0.0000 C   0  0
   23.6148  -34.5657    0.0000 C   0  0
   25.8324  -36.5760    0.0000 C   0  0
   27.7298  -37.9068    0.0000 C   0  0
   28.2000  -36.4320    0.0000 C   0  0
   30.5098  -27.3308    0.0000 C   0  0
   29.0969  -25.0957    0.0000 C   0  0
   32.8025  -29.5140    0.0000 C   0  0
   30.6655  -36.5473    0.0000 C   0  0
   32.3421  -33.3713    0.0000 C   0  0
   31.9788  -35.5796    0.0000 C   0  0
   36.3393  -32.3710    0.0000 C   0  0  2  0  0  0
   35.9188  -33.5922    0.0000 C   0  0  2  0  0  0
   34.1331  -34.8768    0.0000 O   0  0
   22.9466  -28.4367    0.0000 C   0  0
   24.7437  -26.6857    0.0000 C   0  0
   23.1539  -35.7927    0.0000 C   0  0
   24.6861  -37.2329    0.0000 C   0  0
   31.6447  -26.6683    0.0000 C   0  0
   33.4477  -28.3734    0.0000 C   0  0
   31.8636  -37.0887    0.0000 C   0  0
   37.5950  -31.9563    0.0000 N   0  0
   36.5640  -34.6982    0.0000 O   0  0
   21.6448  -28.4252    0.0000 N   0  0
   23.6148  -27.3078    0.0000 O   0  0
   24.7553  -25.3837    0.0000 C   0  0
   21.8693  -36.0000    0.0000 O   0  0
   23.9776  -36.7892    0.0000 O   0  0
   24.6804  -38.5519    0.0000 C   0  0
   31.6389  -25.3550    0.0000 N   0  0
   32.7795  -27.3250    0.0000 O   0  0
   34.7610  -28.3677    0.0000 C   0  0
   31.9845  -38.3964    0.0000 C   0  0
   38.6378  -32.6821    0.0000 C   0  0
   38.0674  -30.5968    0.0000 C   0  0
   23.6263  -24.7098    0.0000 O   0  0
   25.8959  -24.7329    0.0000 O   0  0
   23.5456  -39.2029    0.0000 O   0  0
   25.8037  -39.2144    0.0000 O   0  0
   35.4119  -27.2271    0.0000 O   0  0
   35.4234  -29.5025    0.0000 O   0  0
   30.9130  -39.1509    0.0000 O   0  0
   33.1884  -38.9378    0.0000 O   0  0
   39.8417  -31.7951    0.0000 C   0  0
   38.7702  -34.0703    0.0000 N   0  0
   39.4787  -30.6027    0.0000 N   0  0
   41.0685  -32.3365    0.0000 C   0  0
   40.0605  -34.6406    0.0000 C   0  0
   41.2240  -33.7881    0.0000 N   0  0
   42.1515  -31.5301    0.0000 N   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  2  0
  4 11  2  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
 15  6  1  1
  7 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  2  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
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 40 52  1  0
 41 53  1  0
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 47 56  1  0
 47 57  2  0
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 49 59  1  0
 49 60  2  0
 50 61  1  0
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 51 63  2  0
 52 64  1  0
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 54 67  1  0
 58 68  1  0
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 61 70  1  0
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 64 72  1  0
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 65 74  1  0
 65 75  2  0
 66 76  2  0
 66 77  1  0
 67 78  2  0
 76 79  1  0
 77 80  2  0
 79 81  2  0
 79 82  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 80 81  1  0
M  END
> <Source_Id>
4058

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosyl cobyrinate a,c diamide"

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)[C@](C)(C3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)O)C(C)(C)[C@@H]4CCC(=O)O)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co]C[C@H]6O[C@H]([C@H](O)[C@
@H]6O)n7cnc8c(N)ncnc78

> <MMDid>
40502

> <Molecular_Formula>
C55H73CoN11O15

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
11

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1186.4619642

$$$$

  SciTegic01210911002D

 82 89  0  0  1  0            999 V2000
   28.2000  -31.8930    0.0000 Co  0  0
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   29.6516  -30.5968    0.0000 N   0  0
   29.6227  -33.3272    0.0000 N   0  0
   32.8658  -31.8873    0.0000 C   0  0
   25.4983  -30.7697    0.0000 C   0  0  1  0  0  0
   27.0191  -29.2719    0.0000 C   0  0
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   27.0076  -34.6636    0.0000 C   0  0
   29.3750  -29.3180    0.0000 C   0  0
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   34.1505  -32.3134    0.0000 C   0  0  1  0  0  0
   24.9051  -29.5773    0.0000 C   0  0  2  0  0  0
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   28.2115  -28.8284    0.0000 C   0  0
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   31.4892  -29.5197    0.0000 C   0  0  2  0  0  0
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   31.4892  -34.3411    0.0000 C   0  0
   35.2276  -31.5358    0.0000 O   0  0
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   23.5974  -29.5658    0.0000 C   0  0
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   25.8670  -27.3539    0.0000 C   0  0
   28.2000  -27.4979    0.0000 C   0  0
   23.6148  -34.5657    0.0000 C   0  0
   25.8324  -36.5760    0.0000 C   0  0
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   28.2000  -36.4320    0.0000 C   0  0
   30.5098  -27.3308    0.0000 C   0  0
   28.6769  -25.6557    0.0000 C   0  0
   32.8025  -29.5140    0.0000 C   0  0
   30.6655  -36.5473    0.0000 C   0  0
   32.4821  -33.2313    0.0000 C   0  0
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   35.9188  -33.5922    0.0000 C   0  0  2  0  0  0
   34.1331  -34.8768    0.0000 O   0  0
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   42.1515  -31.5301    0.0000 N   0  0
  1  2  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
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 15  6  1  1
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 20 21  1  0
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 44 45  1  0
 76 78  1  0
 80 81  1  0
M  END
> <Source_Id>
4059

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosyl cobyrinate hexaamide"

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@](C)(C3N=C(\C(=C\4/N=C(\C=C\5/N=C1[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)C(C)(C)[C@@H]4CCC(=O)N)\C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)N)N2[Co]C[C@H]6O[C@H]([C@H](O)[C@
@H]6O)n7cnc8c(N)ncnc78

> <MMDid>
40503

> <Molecular_Formula>
C55H77CoN15O11

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
15

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1182.5259002

$$$$

  SciTegic01210911002D

 86 93  0  0  1  0            999 V2000
   28.4135  -30.1323    0.0000 Co  0  0
   27.0165  -28.7963    0.0000 N   0  0
   27.0105  -31.6085    0.0000 N   0  0
   29.8775  -28.8389    0.0000 N   0  0
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   33.0922  -30.1261    0.0000 C   0  0
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   25.7173  -31.4194    0.0000 C   0  0
   27.2240  -32.9077    0.0000 C   0  0
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   34.3793  -30.5591    0.0000 C   0  0  1  0  0  0
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   26.0649  -33.5116    0.0000 C   0  0  1  0  0  0
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   31.7198  -32.5845    0.0000 C   0  0
   35.4591  -29.7723    0.0000 O   0  0
   34.8003  -31.8340    0.0000 C   0  0  2  0  0  0
   22.7640  -27.9481    0.0000 C   0  0
   24.7718  -26.5454    0.0000 C   0  0
   26.0893  -25.5877    0.0000 C   0  0
   28.4197  -25.7341    0.0000 C   0  0
   23.8324  -32.8102    0.0000 C   0  0
   26.0527  -34.8231    0.0000 C   0  0
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   28.4197  -34.6829    0.0000 C   0  0
   30.7316  -25.5694    0.0000 C   0  0
   29.1127  -24.1776    0.0000 C   0  0
   33.0311  -27.7531    0.0000 C   0  0
   30.8901  -34.7987    0.0000 C   0  0
   32.9185  -31.5489    0.0000 C   0  0
   32.2077  -33.8288    0.0000 C   0  0
   36.5693  -30.6079    0.0000 C   0  0  2  0  0  0
   36.1545  -31.8340    0.0000 C   0  0  2  0  0  0
   34.3611  -33.1212    0.0000 O   0  0
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   24.9609  -24.9227    0.0000 C   0  0
   23.3748  -34.0363    0.0000 C   0  0
   24.8999  -35.4819    0.0000 C   0  0
   31.8661  -24.9045    0.0000 C   0  0
   33.6779  -26.6124    0.0000 C   0  0
   32.0858  -35.3416    0.0000 C   0  0
   37.8259  -30.1993    0.0000 N   0  0
   36.7949  -32.9443    0.0000 O   0  0
   20.3159  -26.6673    0.0000 N   0  0
   22.1524  -25.4810    0.0000 O   0  0
   24.9731  -23.6113    0.0000 C   0  0
   22.0816  -34.2436    0.0000 N   0  0
   24.1983  -35.0427    0.0000 O   0  0
   24.8937  -36.7995    0.0000 C   0  0
   31.8600  -23.5929    0.0000 N   0  0
   33.0069  -25.5632    0.0000 O   0  0
   34.9893  -26.6064    0.0000 C   0  0
   32.2077  -36.6470    0.0000 C   0  0
   38.8691  -30.9191    0.0000 C   0  0
   38.2955  -28.8389    0.0000 C   0  0
   23.8445  -22.9403    0.0000 N   0  0
   26.1199  -22.9646    0.0000 O   0  0
   23.7652  -37.4523    0.0000 N   0  0
   26.0223  -37.4645    0.0000 O   0  0
   35.6420  -25.4656    0.0000 N   0  0
   35.6542  -27.7471    0.0000 O   0  0
   31.1402  -37.3974    0.0000 N   0  0
   33.4216  -37.1899    0.0000 O   0  0
   40.0768  -30.0406    0.0000 C   0  0
   38.9971  -32.3099    0.0000 N   0  0
   39.7108  -28.8451    0.0000 N   0  0
   23.7652  -38.8126    0.0000 C   0  0
   41.3029  -30.5835    0.0000 C   0  0
   40.2965  -32.8832    0.0000 C   0  0
   22.5819  -39.5018    0.0000 C   0  0
   41.4615  -32.0293    0.0000 N   0  0
   42.3827  -29.7784    0.0000 N   0  0
   21.4107  -38.8186    0.0000 C   0  0
   22.5819  -40.8560    0.0000 O   0  0
  1  2  1  0
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 80 83  2  0
 80 84  1  0
 82 85  1  0
 82 86  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 81 83  1  0
M  END
> <Source_Id>
4060

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosyl cobinamide"

> <Canonical_Smiles>
CC(O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co]C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(
=O)N)C(C)(C)[C@@H]3CCC(=O)N)\C

> <MMDid>
40504

> <Molecular_Formula>
C58H84CoN16O11

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1239.5837492

$$$$

  SciTegic01210911002D

 90 97  0  0  1  0            999 V2000
   27.6309  -27.8081    0.0000 N   0  0
   27.6309  -30.6215    0.0000 N   0  0
   30.4921  -27.8490    0.0000 N   0  0
   30.4648  -30.5806    0.0000 N   0  0
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   25.5805  -23.9319    0.0000 C   0  0
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   22.4742  -25.6759    0.0000 N   0  0
   24.4497  -24.5585    0.0000 O   0  0
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   22.6990  -33.2509    0.0000 N   0  0
   24.8175  -34.0480    0.0000 O   0  0
   25.5823  -35.8055    0.0000 C   0  0
   32.4812  -22.6036    0.0000 N   0  0
   33.6257  -24.5722    0.0000 O   0  0
   35.6079  -25.6145    0.0000 C   0  0
   32.8285  -35.6557    0.0000 C   0  0
   24.4633  -21.9564    0.0000 N   0  0
   26.7386  -21.9767    0.0000 O   0  0
   24.3815  -36.4663    0.0000 N   0  0
   26.6431  -36.4732    0.0000 O   0  0
   36.2620  -24.4770    0.0000 N   0  0
   36.2757  -26.7589    0.0000 O   0  0
   31.7592  -36.4118    0.0000 N   0  0
   34.0344  -36.2006    0.0000 O   0  0
   24.3815  -37.8219    0.0000 C   0  0
   23.2029  -38.5100    0.0000 C   0  0
   23.2029  -39.8656    0.0000 O   0  0
   22.0312  -37.8219    0.0000 C   0  0
   21.9973  -40.5673    0.0000 P   0  0
   22.8373  -41.7538    0.0000 O   0  0
   20.9947  -39.5856    0.0000 O   0  0
   20.6595  -41.4151    0.0000 O   0  0
   29.0343  -29.1432    0.0000 Co  0  0
   33.7075  -29.1365    0.0000 C   0  0
   34.9949  -29.5656    0.0000 C   0  0  1  0  0  0
   36.0781  -28.7823    0.0000 O   0  0
   35.4173  -30.8463    0.0000 C   0  0  2  0  0  0
   37.1884  -29.6201    0.0000 C   0  0  2  0  0  0
   36.7729  -30.8463    0.0000 C   0  0  2  0  0  0
   34.9813  -32.1338    0.0000 O   0  0
   38.4488  -29.2113    0.0000 N   0  0
   37.4132  -31.9567    0.0000 O   0  0
   39.4911  -29.9334    0.0000 C   0  0
   38.9187  -27.8490    0.0000 C   0  0
   40.6967  -29.0480    0.0000 C   0  0
   39.6135  -31.3232    0.0000 N   0  0
   40.3289  -27.8557    0.0000 N   0  0
   41.9229  -29.5928    0.0000 C   0  0
   40.9148  -31.8953    0.0000 C   0  0
   42.0796  -31.0369    0.0000 N   0  0
   42.9992  -28.7823    0.0000 N   0  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  2  0
  3  9  2  0
  3 10  1  0
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 84 86  1  0
 88 89  1  0
  1 72  1  0
M  END
> <Source_Id>
4061

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosyl cobinamide phosphate"

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co]C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O
)N)C(C)(C)[C@@H]3CCC(=O)N)\C)OP(=O)(O)O

> <MMDid>
40505

> <Molecular_Formula>
C58H85CoN16O14P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1319.5500812

$$$$

  SciTegic01210911002D

113123  0  0  1  0            999 V2000
   26.2388  -31.1130    0.0000 Co  0  0
   24.8349  -29.7727    0.0000 N   0  0
   24.8349  -32.5879    0.0000 N   0  0
   27.6978  -29.8203    0.0000 N   0  0
   27.6663  -32.5484    0.0000 N   0  0
   30.9098  -31.1050    0.0000 C   0  0
   23.5344  -29.9868    0.0000 C   0  0  1  0  0  0
   25.0571  -28.4958    0.0000 C   0  0
   23.5344  -32.3977    0.0000 C   0  0
   25.0490  -33.8807    0.0000 C   0  0
   27.4204  -28.5275    0.0000 C   0  0
   29.0064  -29.9392    0.0000 C   0  0
   27.4282  -33.8331    0.0000 C   0  0
   28.9747  -32.3819    0.0000 C   0  0
   32.1945  -31.5332    0.0000 C   0  0  1  0  0  0
   22.9396  -28.7973    0.0000 C   0  0  2  0  0  0
   22.2497  -30.3279    0.0000 C   0  0
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   26.2466  -28.0439    0.0000 C   0  0
   22.9396  -33.5635    0.0000 C   0  0  1  0  0  0
   23.8832  -34.4913    0.0000 C   0  0  1  0  0  0
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   29.5379  -33.5635    0.0000 C   0  0
   33.2731  -30.7561    0.0000 O   0  0
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   32.8051  -27.5839    0.0000 C   0  0
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   21.5834  -38.4328    0.0000 N   0  0
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   33.4633  -26.4418    0.0000 N   0  0
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   28.9588  -38.3774    0.0000 N   0  0
   31.2350  -38.1633    0.0000 O   0  0
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 87 90  2  0
 88 91  1  0
 91 92  1  0
 91 93  1  0
 91 94  2  0
 92 95  1  0
 96 95  1  1
 96 97  1  0
 96 98  1  0
 97 99  1  0
 98100  1  0
 98101  1  6
 99102  1  1
100103  1  6
102104  1  0
102105  1  0
104106  2  0
104107  1  0
105108  2  0
106109  1  0
107110  2  0
109111  1  0
109112  2  0
110113  1  0
  7  9  1  0
 11 19  1  0
 13 22  2  0
 14 25  1  0
 16 18  1  0
 20 21  1  0
 23 24  1  0
 26 27  1  0
 44 45  1  0
 76 78  1  0
 81 83  1  0
 99100  1  0
106108  1  0
110111  1  0
M  END
> <Source_Id>
4062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosine-GDP-cobinamide"

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N=C1\C(=C\3/N=C(\C=C\4/N=C(\C(=C/5\[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co]C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)\C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O
)N)C(C)(C)[C@@H]3CCC(=O)N)\C)OP(=O)(O)OP(=O)(O)OC[C@H]9O[C@H]([C@H](O)[C@@H]9O)n%10cnc%11C(=O)NC(=Nc%10%11)N

> <MMDid>
40506

> <Molecular_Formula>
C68H97CoN21O21P2

> <H_Count>
97

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
21

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1664.5975182

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.5724   -0.3897    0.0000 C   0  0
    1.2724    0.0172    0.0000 N   0  0
   -0.1276    0.0172    0.0000 C   0  0
    1.9724   -0.3897    0.0000 C   0  0
    1.2724    0.8241    0.0000 C   0  0
    1.2897   -0.9655    0.0000 C   0  0
   -0.8310   -0.3897    0.0000 O   0  0
   -0.1276    0.8241    0.0000 C   0  0
   -1.5276    0.0172    0.0000 C   0  0
   -2.2310   -0.3897    0.0000 N   0  0
   -1.5276    0.8241    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
4346

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bethanechol"

> <Canonical_Smiles>
CC(CN(C)(C)C)OC(=O)N

> <MMDid>
40507

> <Molecular_Formula>
C7H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.129003

$$$$

  SciTegic01210911002D

 96101  0  0  1  0            999 V2000
   29.2970  -16.7070    0.0000 C   0  0  2  0  0  0
   30.4860  -16.0077    0.0000 C   0  0
   31.6748  -16.7070    0.0000 N   0  0
   29.2970  -18.1056    0.0000 C   0  0  2  0  0  0
   28.1082  -18.8050    0.0000 O   0  0
   30.4860  -18.8050    0.0000 C   0  0
   30.4860  -14.6090    0.0000 O   0  0
   32.8636  -16.0077    0.0000 C   0  0
   21.0451  -19.3645    0.0000 C   0  0  1  0  0  0
   22.2338  -18.6651    0.0000 C   0  0
   23.3527  -19.3645    0.0000 N   0  0
   22.2338  -17.2665    0.0000 O   0  0
   24.5416  -18.6651    0.0000 C   0  0  1  0  0  0
   24.5416  -16.7070    0.0000 C   0  0  2  0  0  0
   25.7306  -16.0077    0.0000 C   0  0  1  0  0  0
   23.3527  -16.0077    0.0000 O   0  0
   26.9194  -16.7070    0.0000 C   0  0
   28.1082  -16.0077    0.0000 N   0  0
   26.9194  -18.1056    0.0000 O   0  0
   25.7306  -14.6090    0.0000 C   0  0
   25.7306  -19.3645    0.0000 C   0  0
   16.2197  -15.1685    0.0000 N   0  0
   16.2197  -16.5672    0.0000 C   0  0
   17.4086  -17.2665    0.0000 C   0  0
   18.6674  -16.5672    0.0000 C   0  0
   18.6674  -15.1685    0.0000 N   0  0
   17.4086  -14.4692    0.0000 C   0  0
   17.4086  -13.0705    0.0000 C   0  0  1  0  0  0
   15.0309  -17.2665    0.0000 N   0  0
   19.8562  -17.2665    0.0000 C   0  0
   18.5975  -12.3711    0.0000 N   0  0
   19.7862  -13.0705    0.0000 C   0  0
   20.9751  -12.3711    0.0000 C   0  0  1  0  0  0
   22.1639  -13.0705    0.0000 C   0  0
   20.9751  -10.9725    0.0000 N   0  0
   23.3527  -12.3711    0.0000 N   0  0
   22.1639  -14.4692    0.0000 O   0  0
   21.0451  -16.5672    0.0000 O   0  0
   19.8562  -18.6651    0.0000 N   0  0
   17.4086  -18.6651    0.0000 C   0  0
   16.2197  -12.3711    0.0000 C   0  0
   15.0309  -13.0705    0.0000 C   0  0
   13.8420  -12.3711    0.0000 N   0  0
   15.0309  -14.4692    0.0000 O   0  0
   34.0524  -16.7070    0.0000 C   0  0
   34.0524  -18.1056    0.0000 C   0  0
   32.9336  -18.9449    0.0000 S   0  0
   33.3531  -20.2735    0.0000 C   0  0
   34.8217  -20.2735    0.0000 C   0  0
   35.2414  -18.9449    0.0000 N   0  0
   21.0451  -20.7631    0.0000 C   0  0  1  0  0  0
   19.8562  -21.4625    0.0000 O   0  0
   18.5975  -20.8331    0.0000 C   0  0  2  0  0  0
   17.4086  -20.1336    0.0000 O   0  0
   16.1498  -20.8331    0.0000 C   0  0  2  0  0  0
   16.1498  -22.2317    0.0000 C   0  0  2  0  0  0
   17.4086  -22.9310    0.0000 C   0  0  1  0  0  0
   18.5975  -22.2317    0.0000 C   0  0  2  0  0  0
   14.9609  -20.1336    0.0000 C   0  0
   13.7721  -20.8331    0.0000 O   0  0
   14.9609  -22.9310    0.0000 O   0  0
   17.4086  -24.2597    0.0000 O   0  0
   19.7862  -22.9310    0.0000 O   0  0
   19.7862  -24.2597    0.0000 C   0  0  1  0  0  0
   18.5975  -24.9591    0.0000 O   0  0
   18.5975  -26.3578    0.0000 C   0  0  1  0  0  0
   19.7862  -27.0570    0.0000 C   0  0  2  0  0  0
   21.0451  -26.3578    0.0000 C   0  0  1  0  0  0
   21.0451  -24.9591    0.0000 C   0  0  2  0  0  0
   17.4086  -27.0570    0.0000 C   0  0
   19.7862  -28.4556    0.0000 O   0  0
   22.4436  -27.0570    0.0000 O   0  0
   22.2338  -24.2597    0.0000 O   0  0
   22.2338  -21.4625    0.0000 C   0  0
   22.2338  -22.8610    0.0000 N   0  0
   23.4927  -23.2806    0.0000 C   0  0
   24.3319  -22.1617    0.0000 N   0  0
   23.4927  -21.0429    0.0000 C   0  0
   34.6964  -22.6160    0.0000 S   0  0
   35.5211  -21.4848    0.0000 C   0  0
   35.5183  -23.7477    0.0000 C   0  0
   36.8487  -23.3157    0.0000 C   0  0
   36.8489  -21.9172    0.0000 N   0  0
   38.0597  -24.0155    0.0000 C   0  0
   39.2711  -23.3162    0.0000 N   0  0
   38.0599  -25.4484    0.0000 O   0  0
   23.8703  -26.3676    0.0000 C   0  0
   25.0508  -27.0620    0.0000 N   0  0
   23.8822  -24.9597    0.0000 O   0  0
   16.1917  -26.3676    0.0000 O   0  0
   40.4916  -24.0213    0.0000 C   0  0
   41.6913  -23.3288    0.0000 C   0  0
   42.8767  -24.0134    0.0000 C   0  0
   44.0696  -23.3248    0.0000 S   0  0
   45.2884  -24.0288    0.0000 C   0  0
   44.0694  -21.9050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  1
  4  6  1  0
  2  7  2  0
  3  8  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  6
 13 21  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 27 28  1  0
 23 29  1  0
 25 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 34 36  1  0
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 30 38  2  0
 30 39  1  0
 24 40  1  0
 41 42  1  0
 28 41  1  6
 42 43  1  0
 42 44  2  0
  9 39  1  6
  1 18  1  6
  8 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 46 50  2  0
  9 51  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 53 58  1  0
 55 59  1  6
 59 60  1  0
 56 61  1  6
 57 62  1  1
 58 63  1  1
 64 63  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 64 69  1  0
 66 70  1  1
 67 71  1  6
 68 72  1  1
 69 73  1  1
 51 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 74 78  2  0
 51 52  1  6
 79 80  1  0
 49 80  1  0
 79 81  1  0
 81 82  2  0
 82 83  1  0
 80 83  2  0
 82 84  1  0
 84 85  1  0
 84 86  2  0
 72 87  1  0
 87 88  1  0
 87 89  2  0
 70 90  1  0
 85 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
M  END
> <Source_Id>
4349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bleomycin A2"

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)
N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C

> <MMDid>
40508

> <Molecular_Formula>
C55H84N17O21S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1414.518986

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   25.6262  -15.1491    0.0000 C   0  0
   26.8227  -15.8378    0.0000 C   0  0
   24.4355  -15.8378    0.0000 C   0  0
   25.6262  -13.7717    0.0000 C   0  0
   28.0075  -15.1491    0.0000 C   0  0
   26.8284  -17.2152    0.0000 Br  0  0
   23.2507  -15.1491    0.0000 N   0  0
   26.8227  -13.0890    0.0000 C   0  0
   28.0075  -13.7717    0.0000 C   0  0
   22.0543  -15.8378    0.0000 C   0  0
   23.2507  -13.7717    0.0000 C   0  0
   23.2741  -16.8417    0.0000 C   0  0
   20.8638  -15.1491    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  1  0
  7 12  1  0
 10 13  1  0
  8  9  2  0
M  END
> <Source_Id>
4350

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bretylium"

> <Canonical_Smiles>
CCN(C)(C)Cc1ccccc1Br

> <MMDid>
40509

> <Molecular_Formula>
C11H17BrN

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.0544366

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
   21.0000  -15.1900    0.0000 Pt  0  0
   22.4044  -15.1900    0.0000 Cl  0  0
   20.9942  -16.5885    0.0000 Cl  0  0
   20.9942  -13.7915    0.0000 N   0  0
   19.6015  -15.1842    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Source_Id>
4392

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cisplatin"

> <Canonical_Smiles>
N[Pt](N)(Cl)Cl

> <MMDid>
40510

> <Molecular_Formula>
Cl2H4N2Pt

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.93508342

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
   18.7894  -17.7623    0.0000 O   0  0
   19.9999  -17.0614    0.0000 P   0  0
   21.2104  -17.7551    0.0000 S   0  0
   22.4210  -17.0543    0.0000 C   0  0
   23.6315  -17.7480    0.0000 C   0  0
   24.8421  -17.0471    0.0000 N   0  0
   26.0526  -17.7410    0.0000 C   0  0
   18.7824  -16.3606    0.0000 O   0  0
   18.7911  -19.1640    0.0000 C   0  0
   17.5779  -19.8661    0.0000 C   0  0
   21.2103  -16.3534    0.0000 O   0  0
   21.2026  -14.9518    0.0000 C   0  0
   22.4127  -14.2441    0.0000 C   0  0
   24.8390  -15.6455    0.0000 C   0  0
   26.0526  -16.3394    0.0000 C   0  0
  2  8  2  0
  3  4  1  0
  1  9  1  0
  1  2  1  0
  9 10  1  0
  4  5  1  0
  2 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
  6 14  1  0
  6  7  1  0
  6 15  1  0
M  END
> <Source_Id>
4437

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Echothiophate"

> <Canonical_Smiles>
CCOP(=O)(OCC)SCCN(C)(C)C

> <MMDid>
40511

> <Molecular_Formula>
C9H23NO3PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.113627

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
   10.3600   -6.9300    0.0000 C   0  0
   10.3600   -8.3300    0.0000 C   0  0
   11.5724   -9.0300    0.0000 C   0  0
   12.7849   -8.3300    0.0000 C   0  0
   12.7849   -6.9300    0.0000 C   0  0
   11.5724   -6.2300    0.0000 C   0  0
    9.1476   -6.2300    0.0000 O   0  0
   14.0160   -6.2190    0.0000 N   0  0
   15.2212   -6.9147    0.0000 C   0  0
   16.4035   -6.2319    0.0000 C   0  0
   14.0160   -4.8190    0.0000 C   0  0
   14.0160   -7.6190    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  8 12  1  0
M  END
> <Source_Id>
4438

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Edrophonium"

> <Canonical_Smiles>
CCN(C)(C)c1cccc(O)c1

> <MMDid>
40512

> <Molecular_Formula>
C10H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.123189

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
   21.8400  -15.0500    0.0000 C   0  0
   22.1900  -13.8600    0.0000 C   0  0
   23.0300  -14.7700    0.0000 C   0  0  2  0  0  0
   23.3800  -13.5800    0.0000 C   0  0  1  0  0  0
   22.1200  -12.2500    0.0000 N   0  0
   24.9200  -14.7700    0.0000 C   0  0
   24.6400  -13.5800    0.0000 C   0  0
   25.9700  -15.3300    0.0000 C   0  0  2  0  0  0
   27.0200  -16.1700    0.0000 O   0  0
   28.2100  -16.1700    0.0000 C   0  0
   28.8400  -15.1200    0.0000 C   0  0
   28.8400  -17.3600    0.0000 O   0  0
   30.1000  -15.1200    0.0000 C   0  0
   28.2100  -14.0700    0.0000 C   0  0
   28.8400  -13.0200    0.0000 O   0  0
   30.8000  -16.3800    0.0000 C   0  0
   32.2000  -16.3800    0.0000 C   0  0
   32.9000  -15.1200    0.0000 C   0  0
   32.2000  -13.9300    0.0000 C   0  0
   30.8000  -13.9300    0.0000 C   0  0
   21.3500  -11.0600    0.0000 C   0  0
   20.8600  -12.8800    0.0000 C   0  0
   19.6700  -12.1100    0.0000 C   0  0
   20.8600  -14.2800    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <Source_Id>
4480

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ipratropium"

> <Canonical_Smiles>
CC(C)N1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
40513

> <Molecular_Formula>
C20H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.222569

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
   20.0649  -20.7200    0.0000 C   0  0
   21.2773  -20.0200    0.0000 C   0  0
   22.4897  -20.7200    0.0000 N   0  0
   23.7022  -20.0200    0.0000 C   0  0
   24.9146  -20.7200    0.0000 C   0  0
   26.1270  -20.0200    0.0000 C   0  0
   27.3395  -20.7200    0.0000 C   0  0
   27.3395  -22.1197    0.0000 C   0  0
   28.5519  -22.8197    0.0000 C   0  0
   29.7644  -22.1197    0.0000 C   0  0
   29.7644  -20.7200    0.0000 C   0  0
   28.5519  -20.0200    0.0000 C   0  0
   26.1270  -18.6201    0.0000 C   0  0
   27.3267  -17.9274    0.0000 C   0  0
   27.3266  -16.5274    0.0000 C   0  0
   26.1141  -15.8275    0.0000 C   0  0
   24.9145  -16.5202    0.0000 C   0  0
   24.9146  -17.9202    0.0000 C   0  0
   21.2773  -18.6200    0.0000 C   0  0
   22.4897  -22.1200    0.0000 C   0  0
   21.2626  -22.8286    0.0000 C   0  0
   23.6873  -22.8115    0.0000 C   0  0
   22.4897  -19.3200    0.0000 C   0  0
   29.0895  -18.3400    0.0000 C   0  0
   30.3189  -19.0629    0.0000 O   0  0
   29.1004  -16.9401    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  2 19  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
  3 23  1  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
4483

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Isopropamide"

> <Canonical_Smiles>
CC(C)N(C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C

> <MMDid>
40514

> <Molecular_Formula>
C23H33N2O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.259288

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
   23.2002  -16.4076    0.0000 C   0  0
   23.9602  -15.2325    0.0000 C   0  0
   21.8438  -16.0453    0.0000 C   0  0
   24.0772  -17.4950    0.0000 N   0  0
   25.3808  -15.6009    0.0000 N   0  0
   23.0774  -14.1452    0.0000 C   0  0
   21.8438  -14.6362    0.0000 S   0  0
   20.5285  -16.5422    0.0000 C   0  0
   25.3809  -16.9981    0.0000 C   0  0
   24.0596  -18.8924    0.0000 C   0  0
   26.5268  -14.9051    0.0000 C   0  0
   20.4173  -14.2679    0.0000 C   0  0
   19.6457  -15.4488    0.0000 C   0  0
   26.5560  -17.7582    0.0000 O   0  0
   25.2640  -19.6057    0.0000 C   0  0
   27.7370  -15.6067    0.0000 C   0  0
   25.2464  -20.9970    0.0000 C   0  0
   26.4800  -18.9099    0.0000 C   0  0
   27.7370  -17.0040    0.0000 C   0  0
   28.9472  -14.9110    0.0000 C   0  0
   26.4509  -21.7103    0.0000 C   0  0
   27.6845  -19.6232    0.0000 C   0  0
   28.9472  -17.7056    0.0000 C   0  0
   30.1574  -15.6067    0.0000 C   0  0
   27.6728  -21.0204    0.0000 C   0  0
   30.1574  -17.0040    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  0
 20 24  2  0
 21 25  2  0
 23 26  2  0
  5  9  1  0
  6  7  1  0
 12 13  1  0
 22 25  1  0
 24 26  1  0
M  END
> <Source_Id>
4561

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trimethaphan"

> <Canonical_Smiles>
O=C1N(Cc2ccccc2)C3CS4CCCC4C3N1Cc5ccccc5

> <MMDid>
40515

> <Molecular_Formula>
C22H25N2OS

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.168759

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
   31.8354  -17.1460    0.0000 C   0  0
   33.0295  -16.4546    0.0000 C   0  0
   31.8411  -18.5227    0.0000 C   0  0
   30.6472  -16.4603    0.0000 O   0  0
   34.2177  -17.1460    0.0000 C   0  0
   33.0295  -19.2083    0.0000 C   0  0
   29.4588  -17.1516    0.0000 C   0  0
   34.2177  -18.5171    0.0000 C   0  0
   35.4117  -16.4546    0.0000 N   0  0
   28.2647  -16.4660    0.0000 N   0  0
   29.4588  -18.5285    0.0000 O   0  0
   37.0453  -15.5522    0.0000 C   0  0
   34.7604  -15.4148    0.0000 C   0  0
   36.2172  -17.6372    0.0000 C   0  0
   27.0821  -17.1574    0.0000 C   0  0
   28.2647  -15.0892    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
  6  8  1  0
M  END
> <Source_Id>
4618

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Neostigmine"

> <Canonical_Smiles>
CN(C)C(=O)Oc1cccc(c1)N(C)(C)C

> <MMDid>
40516

> <Molecular_Formula>
C12H19N2O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.144653

$$$$

  SciTegic01210911002D

  8  6  0  0  0  0            999 V2000
    2.4375   -5.6000    0.0000 C   0  0
    3.1500   -5.1875    0.0000 N   0  0
    3.8667   -5.6000    0.0000 C   0  0
    4.5833   -5.1875    0.0000 C   0  0
    5.3000   -5.6000    0.0000 O   0  0
    3.1458   -4.3583    0.0000 C   0  0
    3.3667   -5.9875    0.0000 C   0  0
    6.9083   -5.2250    0.0000 O   0  0
  3  4  1  0
  1  2  1  0
  4  5  2  0
  2  6  1  0
  2  3  1  0
  2  7  1  0
M  END
> <Source_Id>
4684

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Betaine aldehyde hydrate"

> <Canonical_Smiles>
O.CN(C)(C)CC=O

> <MMDid>
40517

> <Molecular_Formula>
C5H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
120.102454

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
   22.4527  -18.2698    0.0000 C   0  0
   21.2374  -17.5629    0.0000 N   0  0
   22.4527  -19.6665    0.0000 C   0  0
   23.6682  -17.5629    0.0000 C   0  0
   20.0278  -18.2698    0.0000 C   0  0
   21.2374  -16.1780    0.0000 C   0  0
   21.2374  -20.3734    0.0000 C   0  0
   24.8660  -18.2698    0.0000 N   0  0
   20.0278  -19.6665    0.0000 C   0  0
   26.0871  -17.5629    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  8 10  1  0
  7  9  1  0
M  END
> <Source_Id>
4720

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pralidoxime"

> <Canonical_Smiles>
CN1=C(\C=N\O)C=CC=C1

> <MMDid>
40518

> <Molecular_Formula>
C7H9N2O

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.071488

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   23.5200  -20.9300    0.0000 C   0  0
   22.2600  -20.2300    0.0000 O   0  0
   23.5200  -22.3300    0.0000 C   0  0
   24.7100  -20.2300    0.0000 C   0  0
   21.0700  -20.9300    0.0000 C   0  0
   24.7100  -23.0300    0.0000 N   0  0
   25.9000  -20.9300    0.0000 C   0  0
   19.8800  -20.2300    0.0000 N   0  0
   21.0700  -22.3300    0.0000 O   0  0
   25.9000  -22.3300    0.0000 C   0  0
   24.7100  -24.4300    0.0000 C   0  0
   18.6200  -20.9300    0.0000 C   0  0
   19.8800  -18.8300    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  8 12  1  0
  8 13  1  0
  7 10  2  0
M  END
> <Source_Id>
4730

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pyridostigmine"

> <Canonical_Smiles>
CN(C)C(=O)OC1=CC=CN(=C1)C

> <MMDid>
40519

> <Molecular_Formula>
C9H13N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
181.097703

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
   24.2984  -17.2868    0.0000 N   0  0
   25.6879  -17.3112    0.0000 C   0  0
   23.4627  -18.3952    0.0000 C   0  0
   23.5031  -16.1382    0.0000 C   0  0
   26.3629  -18.5324    0.0000 C   0  0
   26.4110  -16.1143    0.0000 C   0  0
   22.1375  -17.9454    0.0000 C   0  0
   23.8646  -19.7289    0.0000 C   0  0
   22.0996  -16.5477    0.0000 C   0  0
   23.9608  -14.8207    0.0000 C   0  0
   27.7606  -18.5649    0.0000 C   0  0
   27.8088  -16.0686    0.0000 C   0  0
   20.9323  -18.6363    0.0000 C   0  0
   28.4755  -17.3676    0.0000 C   0  0
   19.7275  -17.9454    0.0000 C   0  0
   18.5226  -18.6443    0.0000 C   0  0
   17.3097  -17.9535    0.0000 N   0  0
   18.5226  -20.0502    0.0000 C   0  0
   16.1045  -18.6524    0.0000 C   0  0
   17.2932  -16.5558    0.0000 C   0  0
   17.3097  -20.7491    0.0000 C   0  0
   16.1045  -20.0502    0.0000 C   0  0
   14.8915  -17.9535    0.0000 C   0  0
   14.8915  -20.7491    0.0000 C   0  0
   13.6866  -18.6524    0.0000 C   0  0
   13.6866  -20.0502    0.0000 C   0  0
   12.4737  -20.7409    0.0000 N   0  0
   12.4657  -22.1386    0.0000 C   0  0
   11.2605  -20.0310    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
 11 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
  7  9  1  0
 12 14  1  0
 21 22  1  0
 25 26  1  0
 27 29  1  0
M  END
> <Source_Id>
4732

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pyrvinium"

> <Canonical_Smiles>
CN(C)c1ccc2c(C=CC(=N2C)\C=C\c3cc(C)n(c3C)c4ccccc4)c1

> <MMDid>
40520

> <Molecular_Formula>
C26H28N3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.228322

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
   -0.9586   -0.1241    0.0000 C   0  0
   -0.2448   -0.5379    0.0000 C   0  0
   -1.7103   -0.4552    0.0000 C   0  0
   -1.0448    0.7000    0.0000 N   0  0
    0.4724   -0.1241    0.0000 C   0  0
   -2.2621    0.1586    0.0000 N   0  0
   -1.8517    0.8724    0.0000 C   0  0
    1.1862   -0.5379    0.0000 N   0  0
    1.9000   -0.1241    0.0000 C   0  0
    2.6138   -0.5379    0.0000 N   0  0
    1.9000    0.7000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6  7  1  0
M  END
> <Source_Id>
4766

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Guanylhistamine"

> <Canonical_Smiles>
NC(=N)NCCc1c[nH]cn1

> <MMDid>
40521

> <Molecular_Formula>
C6H11N5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.101445

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
   -0.4862   -0.4448    0.0000 C   0  0
   -1.1862   -0.0379    0.0000 N   0  0
    0.2138   -0.0379    0.0000 C   0  0
   -1.6207   -0.8276    0.0000 C   0  0
   -1.5897    0.7517    0.0000 C   0  0
   -1.9931   -0.0379    0.0000 C   0  0
    0.9138   -0.4448    0.0000 O   0  0
    0.2138    0.7862    0.0000 C   0  0
    1.6138   -0.0379    0.0000 C   0  0
    2.3138   -0.4448    0.0000 C   0  0
    1.6138    0.7690    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <Source_Id>
4781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methacholine"

> <Canonical_Smiles>
CC(CN(C)(C)C)OC(=O)C

> <MMDid>
40522

> <Molecular_Formula>
C8H18NO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.133754

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    1.4552    0.1552    0.0000 N   0  0
    0.7724    0.4517    0.0000 C   0  0
    2.1310   -0.0172    0.0000 C   0  0
    1.2000   -0.6103    0.0000 C   0  0
    1.8379    1.0035    0.0000 C   0  0
   -0.0310    0.1931    0.0000 C   0  0  2  0  0  0
   -0.2897   -0.6103    0.0000 C   0  0
   -0.7103    0.6862    0.0000 O   0  0
   -1.1345   -0.6103    0.0000 C   0  0  2  0  0  0
   -1.3966    0.1931    0.0000 C   0  0  2  0  0  0
   -1.6310   -1.2897    0.0000 O   0  0
   -2.2000    0.4517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  2  1  6
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  1
 10 12  1  6
  9 10  1  0
M  END
> <Source_Id>
4782

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Muscarine"

> <Canonical_Smiles>
C[C@@H]1O[C@H](CN(C)(C)C)C[C@H]1O

> <MMDid>
40523

> <Molecular_Formula>
C9H20NO2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.149404

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
   24.7933  -20.8572    0.0000 C   0  0
   23.5879  -21.5560    0.0000 C   0  0
   26.0744  -21.5443    0.0000 C   0  0
   24.7933  -19.4596    0.0000 C   0  0
   23.5936  -22.9595    0.0000 C   0  0
   22.3765  -20.8631    0.0000 C   0  0
   26.0104  -22.9478    0.0000 C   0  0
   27.2099  -20.8398    0.0000 C   0  0
   25.9928  -18.7491    0.0000 O   0  0
   23.5762  -18.7550    0.0000 O   0  0
   24.8049  -23.6581    0.0000 O   0  0
   22.3824  -23.6640    0.0000 C   0  0
   21.1654  -21.5619    0.0000 C   0  0
   27.2332  -23.6465    0.0000 C   0  0
   28.4386  -21.5210    0.0000 C   0  0
   25.9928  -17.3574    0.0000 C   0  0
   21.1595  -22.9652    0.0000 C   0  0
   28.4502  -22.9362    0.0000 C   0  0
   27.2041  -16.6586    0.0000 C   0  0
   27.2041  -15.2669    0.0000 N   0  0
   28.4210  -14.5681    0.0000 C   0  0
   25.9928  -14.5681    0.0000 C   0  0
   28.4210  -15.9657    0.0000 C   0  0
   28.4210  -13.1763    0.0000 C   0  0
   29.6324  -15.2669    0.0000 C   0  0
   25.9870  -13.1706    0.0000 C   0  0
   24.7874  -15.2727    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 12 17  2  0
 14 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 22 27  1  0
  7 11  1  0
 13 17  1  0
 15 18  1  0
M  END
> <Source_Id>
4812

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Propantheline"

> <Canonical_Smiles>
CC(C)N(C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C

> <MMDid>
40524

> <Molecular_Formula>
C23H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.222569

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
   18.1490  -15.7317    0.0000 C   0  0
   19.3597  -16.4327    0.0000 N   0  0
   20.5705  -15.7317    0.0000 C   0  0
   21.7813  -16.4327    0.0000 C   0  0
   22.9921  -15.7317    0.0000 C   0  0
   24.2029  -16.4327    0.0000 C   0  0
   25.4137  -15.7317    0.0000 C   0  0
   26.6245  -16.4327    0.0000 C   0  0
   27.8353  -15.7317    0.0000 N   0  0
   29.2561  -16.4327    0.0000 C   0  0
   18.1420  -17.1265    0.0000 C   0  0
   20.5705  -17.1337    0.0000 C   0  0
   29.2561  -14.8836    0.0000 C   0  0
   26.6175  -15.0307    0.0000 C   0  0
  2  3  1  0
  7  8  1  0
  8  9  1  0
  3  4  1  0
  9 10  1  0
  2 11  1  0
  4  5  1  0
  2 12  1  0
  1  2  1  0
  9 13  1  0
  5  6  1  0
  9 14  1  0
  6  7  1  0
M  END
> <Source_Id>
4815

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hexamethonium"

> <Canonical_Smiles>
CN(C)(C)CCCCCCN(C)(C)C

> <MMDid>
40525

> <Molecular_Formula>
C12H30N2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.240898

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000   -0.0034    0.0000 N   0  0
   -0.7172    0.4138    0.0000 C   0  0
    0.0000   -0.8310    0.0000 C   0  0
   -0.0069    0.7931    0.0000 C   0  0
    0.7345   -0.3897    0.0000 C   0  0
   -1.4379   -0.0034    0.0000 C   0  0
   -0.7172   -1.2448    0.0000 C   0  0
    0.7103    1.2103    0.0000 C   0  0
    1.4345    0.0517    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
M  END
> <Source_Id>
4817

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetraethylammonium"

> <Canonical_Smiles>
CCN(CC)(CC)CC

> <MMDid>
40526

> <Molecular_Formula>
C8H20N

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
130.159574

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
   32.7756  -17.0682    0.0000 N   0  0
   31.5918  -16.3801    0.0000 C   0  0
   30.4079  -17.0682    0.0000 C   0  0
   29.2241  -16.3801    0.0000 O   0  0
   28.0403  -17.0682    0.0000 C   0  0
   26.8565  -16.3801    0.0000 C   0  0
   28.0403  -18.4329    0.0000 O   0  0
   25.6435  -17.0799    0.0000 C   0  0
   24.4597  -16.3918    0.0000 C   0  0
   23.2759  -17.0799    0.0000 O   0  0
   24.4597  -15.0271    0.0000 O   0  0
   22.0921  -16.3918    0.0000 C   0  0
   20.9082  -17.0799    0.0000 C   0  0
   19.7244  -16.3918    0.0000 N   0  0
   18.5120  -15.6918    0.0000 C   0  0
   33.9880  -17.7682    0.0000 C   0  0
   20.4351  -15.1648    0.0000 C   0  0
   19.0317  -17.5876    0.0000 C   0  0
   32.0649  -18.2952    0.0000 C   0  0
   33.4683  -15.8724    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
 14 17  1  0
 14 18  1  0
  1 19  1  0
  1 20  1  0
M  END
> <Source_Id>
4851

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Succinylcholine"

> <Canonical_Smiles>
CN(C)(C)CCOC(=O)CCC(=O)OCCN(C)(C)C

> <MMDid>
40527

> <Molecular_Formula>
C14H30N2O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.220558

$$$$

  SciTegic01210911002D

 45 51  0  0  1  0            999 V2000
   39.3400   -9.5900    0.0000 C   0  0
   38.2200  -10.2900    0.0000 C   0  0  2  0  0  0
   39.3400   -8.2600    0.0000 C   0  0
   40.5300  -10.2900    0.0000 C   0  0
   37.0300   -9.5900    0.0000 N   0  0
   38.2200  -11.6200    0.0000 C   0  0
   40.5300   -7.5600    0.0000 C   0  0
   38.1500   -7.5600    0.0000 C   0  0
   41.7200   -9.5900    0.0000 C   0  0
   37.0300   -8.2600    0.0000 C   0  0
   35.9100   -8.9600    0.0000 C   0  0
   37.0300  -12.6700    0.0000 C   0  0
   41.7200   -8.2600    0.0000 C   0  0
   42.8400  -10.2900    0.0000 O   0  0
   35.9100  -12.0400    0.0000 C   0  0
   37.0300  -14.0000    0.0000 C   0  0
   42.8400   -7.5600    0.0000 O   0  0
   34.7200  -12.6700    0.0000 C   0  0
   35.9800  -14.7000    0.0000 C   0  0
   43.9600   -8.2600    0.0000 C   0  0
   34.7200  -14.0000    0.0000 C   0  0
   33.5300  -14.7000    0.0000 O   0  0
   35.9100  -10.2900    0.0000 C   0  0
   40.5300  -11.6200    0.0000 O   0  0
   41.9300  -17.1500    0.0000 N   0  0
   40.7400  -16.4500    0.0000 C   0  0  2  0  0  0
   41.9300  -18.6200    0.0000 C   0  0
   39.5500  -17.1500    0.0000 C   0  0
   42.9100  -15.5400    0.0000 C   0  0
   40.7400  -19.2500    0.0000 C   0  0
   39.5500  -18.5500    0.0000 C   0  0
   38.3600  -16.5200    0.0000 C   0  0
   41.6500  -14.0700    0.0000 C   0  0
   38.3600  -19.2500    0.0000 C   0  0
   37.1700  -17.1500    0.0000 C   0  0
   42.9100  -14.7700    0.0000 C   0  0
   41.6500  -12.6700    0.0000 C   0  0
   37.1700  -18.5500    0.0000 C   0  0
   35.9800  -16.4500    0.0000 O   0  0
   44.1000  -14.0700    0.0000 C   0  0
   42.8400  -11.9700    0.0000 C   0  0
   35.9800  -19.2500    0.0000 O   0  0
   44.1000  -12.6000    0.0000 C   0  0
   34.7200  -18.6200    0.0000 C   0  0
   43.1200  -16.4500    0.0000 C   0  0
 21 22  1  0
  8 10  1  0
  9 13  1  0
 19 21  1  0
 23  5  1  0
  4 24  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  1  0
 37 41  2  0
 38 42  1  0
 40 43  2  0
 42 44  1  0
 30 31  1  0
 35 38  1  0
 41 43  1  0
 25 45  1  0
 24 41  1  0
 19 39  1  0
 36 29  1  0
M  END
> <Source_Id>
4852

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tubocurarine"

> <Canonical_Smiles>
COc1cc2CCN(C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4

> <MMDid>
40528

> <Molecular_Formula>
C37H41N2O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.296463

$$$$

  SciTegic01210911002D

 67 72  0  0  0  0            999 V2000
   36.2357  -16.9147    0.0000 C   0  0
   35.0241  -17.6136    0.0000 C   0  0
   36.2357  -15.5087    0.0000 C   0  0
   37.4473  -17.6136    0.0000 C   0  0
   33.8123  -16.9147    0.0000 N   0  0
   35.0241  -19.0108    0.0000 C   0  0
   37.4473  -14.8098    0.0000 C   0  0
   35.0241  -14.8098    0.0000 C   0  0
   38.6589  -16.9147    0.0000 C   0  0
   33.8123  -15.5087    0.0000 C   0  0
   32.6007  -16.2161    0.0000 C   0  0
   32.5920  -17.6046    0.0000 C   0  0
   33.8123  -19.7182    0.0000 C   0  0
   38.6589  -15.5087    0.0000 C   0  0
   39.8704  -17.6136    0.0000 O   0  0
   31.3892  -16.9237    0.0000 C   0  0
   32.6097  -19.0108    0.0000 C   0  0
   33.8213  -21.1157    0.0000 C   0  0
   39.8704  -14.8098    0.0000 O   0  0
   41.0820  -16.9147    0.0000 C   0  0
   30.1776  -16.2250    0.0000 C   0  0
   31.3892  -19.7182    0.0000 C   0  0
   32.6097  -21.8143    0.0000 C   0  0
   41.0820  -15.5087    0.0000 C   0  0
   28.9747  -16.9324    0.0000 O   0  0
   30.1776  -14.8188    0.0000 O   0  0
   31.3892  -21.1157    0.0000 C   0  0
   30.1776  -19.0108    0.0000 O   0  0
   27.7632  -16.2338    0.0000 C   0  0
   30.1776  -21.8143    0.0000 O   0  0
   28.9660  -19.7182    0.0000 C   0  0
   26.5516  -16.9324    0.0000 C   0  0
   28.9660  -21.1157    0.0000 C   0  0
   25.3400  -16.2338    0.0000 C   0  0
   24.1284  -16.9414    0.0000 C   0  0
   22.9168  -16.2427    0.0000 C   0  0
   21.7053  -16.9501    0.0000 O   0  0
   20.5024  -16.2515    0.0000 C   0  0
   19.2908  -16.9591    0.0000 C   0  0
   20.4934  -14.8542    0.0000 O   0  0
   18.0793  -16.2604    0.0000 C   0  0
   16.8764  -16.9678    0.0000 N   0  0
   15.6559  -17.6664    0.0000 C   0  0
   16.8764  -15.5705    0.0000 C   0  0
   18.0793  -17.6577    0.0000 C   0  0
   14.4443  -16.9678    0.0000 C   0  0
   15.6559  -19.0639    0.0000 C   0  0
   15.6559  -14.8629    0.0000 C   0  0
   14.4443  -15.5705    0.0000 C   0  0
   13.2417  -17.6664    0.0000 C   0  0
   16.8677  -19.7713    0.0000 C   0  0
   13.2417  -14.8629    0.0000 C   0  0
   12.0211  -16.9678    0.0000 C   0  0
   18.0703  -19.0639    0.0000 C   0  0
   16.8587  -21.1688    0.0000 C   0  0
   12.0211  -15.5705    0.0000 C   0  0
   10.8183  -17.6664    0.0000 O   0  0
   19.2908  -19.7713    0.0000 C   0  0
   18.0703  -21.8674    0.0000 C   0  0
   10.8183  -14.8629    0.0000 O   0  0
    9.5980  -16.9678    0.0000 C   0  0
   19.2908  -21.1688    0.0000 C   0  0
   20.5024  -19.0639    0.0000 O   0  0
    9.5980  -15.5705    0.0000 C   0  0
   20.5024  -21.8674    0.0000 O   0  0
   21.7053  -19.7713    0.0000 C   0  0
   21.7053  -21.1688    0.0000 C   0  0
  1  2  1  0
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 53 56  1  0
 59 62  1  0
M  END
> <Source_Id>
4853

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Atracurium"

> <Canonical_Smiles>
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2(C)CCC(=O)OCCCCCOC(=O)CCN4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC

> <MMDid>
40529

> <Molecular_Formula>
C53H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.508528

$$$$

  SciTegic01210911002D

 74 79  0  0  0  0            999 V2000
   19.9074  -13.3661    0.0000 C   0  0
   21.1007  -14.0685    0.0000 C   0  0
   19.9074  -11.9697    0.0000 C   0  0
   18.7058  -14.0685    0.0000 C   0  0
   22.3195  -13.3745    0.0000 N   0  0
   21.1007  -15.4564    0.0000 C   0  0
   18.7058  -11.2756    0.0000 C   0  0
   21.1175  -11.2841    0.0000 C   0  0
   17.4956  -13.3661    0.0000 C   0  0
   18.6972  -15.4564    0.0000 O   0  0
   22.3195  -11.9781    0.0000 C   0  0
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   23.6565  -14.0863    0.0000 C   0  0
   22.3025  -16.1419    0.0000 C   0  0
   17.4956  -11.9697    0.0000 C   0  0
   16.2855  -14.0685    0.0000 O   0  0
   17.4956  -16.1419    0.0000 C   0  0
   24.7229  -13.3661    0.0000 C   0  0
   22.3108  -17.5298    0.0000 C   0  0
   23.5041  -15.4478    0.0000 C   0  0
   16.2855  -11.2756    0.0000 O   0  0
   15.0837  -13.3661    0.0000 C   0  0
   25.9245  -12.6721    0.0000 C   0  0
   23.5127  -18.2238    0.0000 C   0  0
   24.7142  -16.1333    0.0000 C   0  0
   15.0837  -11.9611    0.0000 C   0  0
   27.1348  -13.3576    0.0000 O   0  0
   24.7142  -17.5214    0.0000 C   0  0
   23.5127  -19.6117    0.0000 O   0  0
   25.9161  -15.4309    0.0000 O   0  0
   28.3451  -12.6635    0.0000 C   0  0
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   29.5466  -13.3492    0.0000 C   0  0
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   37.9841  -12.6383    0.0000 N   0  0
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   37.9841  -11.2417    0.0000 C   0  0
   36.7739  -11.9358    0.0000 C   0  0
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   36.7739  -15.2681    0.0000 C   0  0
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   42.7996  -11.2503    0.0000 C   0  0
   44.0014  -13.3323    0.0000 O   0  0
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   35.5637  -15.9705    0.0000 C   0  0
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   44.0014  -10.5479    0.0000 O   0  0
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   34.3534  -18.0610    0.0000 O   0  0
   33.1433  -15.9705    0.0000 C   0  0
   35.5637  -20.1427    0.0000 C   0  0
   33.1433  -17.3670    0.0000 C   0  0
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 64 67  1  0
M  END
> <Source_Id>
4854

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Doxacurium"

> <Canonical_Smiles>
COc1cc(CC2c3c(CCN2(C)CCCOC(=O)CCC(=O)OCCCN4(C)CCc5cc(OC)c(OC)c(OC)c5C4Cc6cc(OC)c(OC)c(OC)c6)cc(OC)c(OC)c3OC)cc(OC)c1OC

> <MMDid>
40530

> <Molecular_Formula>
C56H78N2O16

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
2

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1034.535138

$$$$

  SciTegic01210911002D

 74 79  0  0  1  0            999 V2000
   13.5579  -15.6405    0.0000 C   0  0  2  0  0  0
   12.3433  -14.9396    0.0000 C   0  0
   14.7722  -14.9396    0.0000 N   0  0
   13.5478  -17.0326    0.0000 C   0  0
   12.3433  -13.5375    0.0000 C   0  0
   11.1387  -15.6405    0.0000 C   0  0
   14.7722  -13.5375    0.0000 C   0  0
   15.9667  -14.2286    0.0000 C   0  0
   15.9667  -15.6308    0.0000 C   0  0
   14.7621  -17.7435    0.0000 C   0  0
   11.1387  -12.8365    0.0000 C   0  0
   13.5579  -12.8365    0.0000 C   0  0
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   15.9570  -17.0326    0.0000 C   0  0
   14.7524  -19.1454    0.0000 C   0  0
    9.9144  -13.5375    0.0000 C   0  0
    8.7001  -15.6405    0.0000 O   0  0
   18.3858  -14.2286    0.0000 C   0  0
   17.1713  -17.7435    0.0000 C   0  0
   15.9570  -19.8365    0.0000 C   0  0
    8.7001  -12.8365    0.0000 O   0  0
    7.4858  -14.9396    0.0000 C   0  0
   19.6001  -14.9295    0.0000 O   0  0
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    7.4858  -13.5375    0.0000 C   0  0
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   18.3858  -19.8365    0.0000 O   0  0
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   35.3579  -12.8265    0.0000 C   0  0
   34.1533  -13.5375    0.0000 C   0  0
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   37.7864  -12.8265    0.0000 C   0  0
   38.9910  -14.9295    0.0000 C   0  0
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   38.9910  -12.1256    0.0000 C   0  0
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   40.2056  -12.8265    0.0000 C   0  0
   41.4199  -14.9295    0.0000 O   0  0
   32.9487  -17.3729    0.0000 C   0  0
   34.1630  -19.4856    0.0000 C   0  0
   41.4199  -12.1256    0.0000 O   0  0
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   32.9487  -18.7747    0.0000 C   0  0
   31.7342  -16.6817    0.0000 O   0  0
   34.1630  -20.8875    0.0000 O   0  0
   42.6342  -12.8265    0.0000 C   0  0
   31.7342  -19.4856    0.0000 O   0  0
   30.5199  -17.3729    0.0000 C   0  0
   32.9487  -21.5786    0.0000 C   0  0
   30.5199  -18.7747    0.0000 C   0  0
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 53 54  1  0
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M  END
> <Source_Id>
4855

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mivacurium"

> <Canonical_Smiles>
COc1cc2CCN(C)(CCCOC(=O)CC\C=C\CCC(=O)OCCCN3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc5cc(OC)c(OC)c(OC)c5)[C@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
40531

> <Molecular_Formula>
C58H80N2O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.560958

$$$$

  SciTegic01210911002D

 41 46  0  0  0  0            999 V2000
    1.2724   -0.3103    0.0000 C   0  0  1  0  0  0
    0.5828   -0.7069    0.0000 C   0  0  1  0  0  0
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   -0.1172   -1.9103    0.0000 C   0  0
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    3.3724    0.8690    0.0000 N   0  0
   -0.8138   -1.5069    0.0000 C   0  0  1  0  0  0
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   -0.7759    0.0759    0.0000 C   0  0
    1.3379    2.1931    0.0000 C   0  0
    4.0621    0.4552    0.0000 C   0  0
    3.3793    1.6690    0.0000 C   0  0
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   -1.5069   -1.9069    0.0000 C   0  0
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    0.6345    1.7966    0.0000 C   0  0
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   -2.2000   -1.5069    0.0000 C   0  0  1  0  0  0
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   -2.9000   -1.9069    0.0000 O   0  0
   -2.9793    0.6241    0.0000 C   0  0
   -3.6759   -0.5793    0.0000 C   0  0
   -2.2414    0.4000    0.0000 C   0  0
   -2.9000   -2.7103    0.0000 C   0  0
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   -3.5966   -3.1138    0.0000 C   0  0
   -2.2000   -3.1138    0.0000 O   0  0
   -4.3690    0.6241    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
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  3  9  1  1
  4 10  1  0
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 10 15  1  1
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  7 10  1  0
  8 12  1  0
 13 16  1  0
 24 29  1  0
 28 31  1  0
 38 41  1  0
M  END
> <Source_Id>
4856

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pancuronium"

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)N5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6(C)CCCCC6

> <MMDid>
40532

> <Molecular_Formula>
C35H60N2O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.455308

$$$$

  SciTegic01210911002D

 40 45  0  0  1  0            999 V2000
   26.7149  -17.7725    0.0000 C   0  0  1  0  0  0
   26.7675  -19.1285    0.0000 C   0  0  2  0  0  0
   27.9015  -17.1061    0.0000 C   0  0  2  0  0  0
   25.5518  -17.0770    0.0000 C   0  0
   26.7443  -16.4749    0.0000 C   0  0
   25.5284  -19.8008    0.0000 C   0  0  1  0  0  0
   29.0530  -19.0877    0.0000 C   0  0
   29.0706  -17.8016    0.0000 C   0  0  2  0  0  0
   27.9134  -15.4463    0.0000 O   0  0
   24.3652  -17.7550    0.0000 C   0  0
   24.3535  -19.1111    0.0000 C   0  0  2  0  0  0
   25.5284  -21.1626    0.0000 C   0  0
   30.2571  -17.1295    0.0000 N   0  0
   26.7385  -14.7451    0.0000 C   0  0
   23.1670  -19.7832    0.0000 C   0  0  2  0  0  0
   24.3418  -21.8406    0.0000 C   0  0
   31.4261  -17.8309    0.0000 C   0  0
   30.2688  -15.7735    0.0000 C   0  0
   30.2629  -18.7487    0.0000 C   0  0
   25.5462  -15.4172    0.0000 C   0  0
   26.7561  -13.3831    0.0000 O   0  0
   23.1612  -21.1568    0.0000 C   0  0  1  0  0  0
   21.9864  -19.1051    0.0000 C   0  0
   23.1555  -18.4739    0.0000 C   0  0
   32.6126  -17.1646    0.0000 C   0  0
   31.4554  -15.1012    0.0000 C   0  0
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   32.6302  -15.8026    0.0000 C   0  0
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   19.4905  -17.5445    0.0000 C   0  0
   18.3097  -19.5845    0.0000 C   0  0
   19.6250  -23.1967    0.0000 C   0  0
   18.3097  -16.8607    0.0000 C   0  0
   17.1291  -18.9065    0.0000 C   0  0
   18.4442  -23.8805    0.0000 C   0  0
   20.8115  -23.8805    0.0000 O   0  0
   17.1349  -17.5445    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
  2  6  1  0
  2  7  1  1
  3  8  1  0
  3  9  1  1
  4 10  1  0
  6 11  1  0
  6 12  1  6
  8 13  1  1
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
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 14 20  1  0
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 15 24  1  1
 17 25  1  0
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 22 27  1  1
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 31 33  1  0
 31 34  1  0
 32 35  1  0
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 36 40  1  0
  7  8  1  0
 11 10  1  1
 16 22  1  0
 26 29  1  0
 28 30  1  0
 37 40  1  0
M  END
> <Source_Id>
4858

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Vecuronium"

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)N5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6

> <MMDid>
40533

> <Molecular_Formula>
C34H57N2O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.431833

$$$$

  SciTegic01210911002D

 43 48  0  0  1  0            999 V2000
   26.3949  -19.5881    0.0000 C   0  0  1  0  0  0
   25.2172  -20.2702    0.0000 C   0  0  1  0  0  0
   26.4125  -18.2294    0.0000 C   0  0  1  0  0  0
   28.7565  -19.6171    0.0000 C   0  0
   24.0452  -19.5705    0.0000 C   0  0  1  0  0  0
   25.2172  -21.6346    0.0000 C   0  0
   27.6019  -17.5647    0.0000 C   0  0  2  0  0  0
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   26.4416  -16.9292    0.0000 C   0  0
   28.7739  -18.2586    0.0000 C   0  0  1  0  0  0
   22.7856  -20.2528    0.0000 C   0  0  2  0  0  0
   24.0567  -18.2120    0.0000 C   0  0
   24.0335  -22.3110    0.0000 C   0  0
   27.6836  -15.9028    0.0000 O   0  0
   29.9635  -17.5880    0.0000 N   0  0
   22.8498  -21.6289    0.0000 C   0  0  1  0  0  0
   21.6719  -19.5647    0.0000 C   0  0
   22.8439  -18.9350    0.0000 C   0  0
   26.5057  -15.1973    0.0000 C   0  0
   31.1355  -18.2877    0.0000 C   0  0
   29.9750  -16.2295    0.0000 C   0  0
   21.6719  -22.3052    0.0000 C   0  0
   20.4942  -20.2528    0.0000 C   0  0  1  0  0  0
   25.3162  -15.8737    0.0000 C   0  0
   26.5232  -13.8329    0.0000 O   0  0
   32.3308  -17.6230    0.0000 C   0  0
   31.1646  -15.5531    0.0000 C   0  0
   20.4942  -21.6289    0.0000 C   0  0  1  0  0  0
   19.1646  -19.3606    0.0000 N   0  0
   32.3482  -16.2586    0.0000 N   0  0
   19.3046  -22.3052    0.0000 O   0  0
   19.1705  -18.0019    0.0000 C   0  0
   17.9809  -20.0544    0.0000 C   0  0
   19.3046  -23.6697    0.0000 C   0  0
   17.9809  -17.3198    0.0000 C   0  0
   16.7972  -19.3664    0.0000 C   0  0
   18.1152  -24.3577    0.0000 C   0  0
   20.4942  -24.3577    0.0000 O   0  0
   16.8032  -18.0019    0.0000 N   0  0
   15.5842  -17.2958    0.0000 C   0  0
   15.5907  -18.7019    0.0000 C   0  0
   33.7814  -15.5740    0.0000 C   0  0
   33.7707  -16.9586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  3  8  1  0
  3  9  1  1
  4 10  1  0
  5 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  1
 10 15  1  1
 11 16  1  0
 11 17  1  0
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 15 20  1  0
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 22 28  1  0
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 28 31  1  6
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 32 35  1  0
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 35 39  1  0
  7 10  1  0
  8 12  1  0
 13 16  1  0
 23 28  1  0
 27 30  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 30 42  1  0
 30 43  1  0
M  END
> <Source_Id>
4859

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pipecuronium"

> <Canonical_Smiles>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)N5CCN(C)(C)CC5)[C@@]2(C)C[C@@H]1N6CCN(C)(C)CC6

> <MMDid>
40534

> <Molecular_Formula>
C35H62N4O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.477106

$$$$

  SciTegic01210911002D

 38 43  0  0  1  0            999 V2000
   28.0000  -19.1100    0.0000 C   0  0  2  0  0  0
   28.0000  -20.5100    0.0000 C   0  0  2  0  0  0
   29.1900  -21.2100    0.0000 C   0  0
   30.4500  -20.5100    0.0000 C   0  0  1  0  0  0
   30.4500  -19.1100    0.0000 C   0  0  2  0  0  0
   29.1900  -18.4100    0.0000 C   0  0
   31.6400  -21.2100    0.0000 C   0  0
   32.8300  -20.5100    0.0000 C   0  0
   32.8300  -19.1100    0.0000 C   0  0  2  0  0  0
   31.6400  -18.4100    0.0000 C   0  0  2  0  0  0
   34.0900  -18.4100    0.0000 C   0  0  1  0  0  0
   34.0900  -17.0100    0.0000 C   0  0  2  0  0  0
   32.8300  -16.3100    0.0000 C   0  0
   31.6400  -17.0100    0.0000 C   0  0
   36.4700  -18.4100    0.0000 C   0  0
   36.4700  -17.0100    0.0000 C   0  0  1  0  0  0
   35.2800  -16.3100    0.0000 C   0  0  2  0  0  0
   26.8100  -21.2100    0.0000 O   0  0
   26.8100  -18.4100    0.0000 N   0  0
   30.4500  -17.7100    0.0000 C   0  0
   34.0900  -15.6100    0.0000 C   0  0
   37.6600  -16.3100    0.0000 N   0  0
   35.2800  -14.5600    0.0000 O   0  0
   37.6600  -14.9100    0.0000 C   0  0
   34.0900  -13.8600    0.0000 C   0  0
   32.9000  -14.5600    0.0000 C   0  0
   34.0900  -12.4600    0.0000 O   0  0
   38.9900  -16.7300    0.0000 C   0  0
   39.8300  -15.6100    0.0000 C   0  0
   38.9900  -14.4900    0.0000 C   0  0
   37.6600  -17.7100    0.0000 C   0  0
   38.8500  -18.4100    0.0000 C   0  0
   38.8500  -19.8100    0.0000 C   0  0
   26.8100  -17.0100    0.0000 C   0  0
   25.5500  -16.3100    0.0000 C   0  0
   24.3600  -17.0100    0.0000 O   0  0
   24.3600  -18.4100    0.0000 C   0  0
   25.5500  -19.1100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  5 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  1
 11 15  1  1
 15 16  1  0
 16 17  1  0
 12 17  1  0
  2 18  1  6
  1 19  1  1
  5 20  1  1
 12 21  1  1
 16 22  1  1
 17 23  1  1
 22 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 24 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19 38  1  0
M  END
> <Source_Id>
4861

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Rocuronium"

> <Canonical_Smiles>
CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)N6(CC=C)CCCC6

> <MMDid>
40535

> <Molecular_Formula>
C32H53N2O4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.400533

$$$$

  SciTegic01210911002D

 40 41  0  0  0  0            999 V2000
   -0.3793    2.7828    0.0000 Fe  0  0
   -0.9483   -0.0069    0.0000 O   0  0
    4.3724    0.2759    0.0000 O   0  0
   -4.8069    2.7828    0.0000 O   0  0
   -0.9483   -0.5655    0.0000 N   0  0
    4.3724   -0.2862    0.0000 N   0  0
   -4.8069    2.2241    0.0000 N   0  0
   -1.4276   -0.2862    0.0000 C   0  0
   -0.4621   -0.2862    0.0000 C   0  0
    3.8862   -0.5655    0.0000 C   0  0
    4.8517   -0.5655    0.0000 C   0  0
   -4.3241    1.9483    0.0000 C   0  0
   -5.2966    1.9483    0.0000 C   0  0
   -1.9069   -0.5655    0.0000 C   0  0
   -1.4276    0.2759    0.0000 O   0  0
    0.0241   -0.5655    0.0000 C   0  0
    3.4069   -0.2862    0.0000 C   0  0
    3.8862   -1.1207    0.0000 O   0  0
    4.8517   -1.1207    0.0000 C   0  0
   -4.3241    1.3862    0.0000 C   0  0
   -5.7655    2.2241    0.0000 C   0  0
   -5.2966    1.3862    0.0000 O   0  0
   -2.3931   -0.2862    0.0000 C   0  0
    0.5034   -0.2862    0.0000 C   0  0
    2.9207   -0.5655    0.0000 C   0  0
    5.3379   -1.4034    0.0000 C   0  0
   -3.8448    1.1069    0.0000 C   0  0
   -2.8759   -0.5655    0.0000 C   0  0
    0.9931   -0.5655    0.0000 C   0  0
    2.4379   -0.2862    0.0000 C   0  0
    5.3379   -1.9552    0.0000 C   0  0
   -3.8448    0.5448    0.0000 C   0  0
   -3.3586   -0.2862    0.0000 N   0  0
   -2.8759   -1.1207    0.0000 O   0  0
    1.4724   -0.2862    0.0000 C   0  0
    1.9517   -0.5655    0.0000 N   0  0
    2.4379    0.2759    0.0000 O   0  0
    5.8172   -2.2414    0.0000 C   0  0
   -3.3586    0.2759    0.0000 C   0  0
    5.8172   -2.8000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  2  0
 14 23  1  0
 16 24  1  0
 17 25  1  0
 19 26  1  0
 20 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  1  0
 28 33  1  0
 28 34  2  0
 29 35  1  0
 30 36  1  0
 30 37  2  0
 31 38  1  0
 32 39  1  0
 38 40  1  0
 33 39  1  0
 35 36  1  0
M  END
> <Source_Id>
4895

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ferroxamine"

> <Canonical_Smiles>
CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2

> <MMDid>
40536

> <Molecular_Formula>
C25H45FeN6O8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.2695038

$$$$

  SciTegic01210911002D

 36 37  0  0  0  0            999 V2000
   20.0429  -17.6284    0.0000 N   0  0
   18.8353  -16.9283    0.0000 C   0  0
   21.2505  -16.9342    0.0000 C   0  0
   20.0429  -19.0226    0.0000 C   0  0
   20.0138  -16.2225    0.0000 C   0  0
   17.6277  -17.6284    0.0000 C   0  0
   22.4581  -17.6284    0.0000 C   0  0
   18.8353  -19.7226    0.0000 C   0  0
   21.2098  -15.4991    0.0000 C   0  0
   16.4201  -16.9283    0.0000 C   0  0
   17.6277  -19.0226    0.0000 C   0  0
   23.6715  -16.9342    0.0000 N   0  0
   15.2068  -17.6284    0.0000 C   0  0
   16.4201  -15.5341    0.0000 Cl  0  0
   16.4201  -19.7226    0.0000 C   0  0
   24.8791  -17.6341    0.0000 C   0  0
   15.2068  -19.0226    0.0000 C   0  0
   26.0867  -16.9342    0.0000 C   0  0
   24.8791  -19.0285    0.0000 O   0  0
   27.2943  -17.6341    0.0000 N   0  0
   26.0867  -15.5398    0.0000 O   0  0
   28.5078  -16.9400    0.0000 C   0  0
   29.7154  -17.6341    0.0000 C   0  0
   30.9228  -16.9400    0.0000 N   0  0
   32.1304  -17.6400    0.0000 C   0  0
   30.9228  -15.5458    0.0000 C   0  0
   30.9521  -18.4159    0.0000 C   0  0
   33.3380  -16.9400    0.0000 C   0  0
   32.1304  -14.8457    0.0000 C   0  0
   29.6861  -19.1801    0.0000 C   0  0
   34.5399  -17.6458    0.0000 C   0  0
   33.3323  -15.5515    0.0000 C   0  0
   35.7475  -16.9459    0.0000 C   0  0
   34.5339  -19.0402    0.0000 Cl  0  0
   34.5399  -14.8515    0.0000 C   0  0
   35.7475  -15.5515    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  2  0
 16 18  1  0
 16 19  2  0
 18 20  1  0
 18 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 15 17  1  0
 35 36  1  0
M  END
> <Source_Id>
5024

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ambenonium"

> <Canonical_Smiles>
CCN(CC)(CCNC(=O)C(=O)NCCN(CC)(CC)Cc1ccccc1Cl)Cc2ccccc2Cl

> <MMDid>
40537

> <Molecular_Formula>
C28H42Cl2N4O2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
536.26848142

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   26.2528  -22.9258    0.0000 C   0  0
   27.4559  -22.2181    0.0000 C   0  0
   27.4559  -20.8027    0.0000 C   0  0
   26.2528  -20.0950    0.0000 C   0  0
   25.0497  -20.8027    0.0000 C   0  0
   25.0497  -22.1474    0.0000 C   0  0
   25.1205  -17.9719    0.0000 C   0  0
   23.8466  -18.6796    0.0000 C   0  0
   23.8466  -20.0242    0.0000 C   0  0
   25.1205  -16.5565    0.0000 C   0  0
   23.9174  -15.8488    0.0000 C   0  0
   22.7143  -16.5565    0.0000 C   0  0
   22.6435  -17.9011    0.0000 C   0  0
   22.6435  -20.7319    0.0000 C   0  0
   21.4404  -20.0242    0.0000 N   0  0
   21.4404  -18.6088    0.0000 C   0  0
   20.2373  -17.9011    0.0000 C   0  0
   19.0342  -18.6088    0.0000 N   0  0
   18.9634  -19.9535    0.0000 C   0  0
   20.1666  -20.6612    0.0000 C   0  0
   25.0724  -19.3165    0.0000 O   0  0
   17.8085  -17.9011    0.0000 C   0  0
   17.8085  -19.3165    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
  9 21  1  0
 18 22  1  0
 18 23  1  0
M  END
> <Source_Id>
5036

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hexocyclium"

> <Canonical_Smiles>
CN1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1

> <MMDid>
40538

> <Molecular_Formula>
C20H33N2O

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.259288

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   26.6700  -18.2000    0.0000 C   0  0
   26.6700  -19.6000    0.0000 C   0  0
   27.9300  -20.3000    0.0000 C   0  0
   29.1200  -19.6000    0.0000 C   0  0
   29.1200  -18.2000    0.0000 C   0  0
   27.9300  -17.5000    0.0000 C   0  0
   30.3800  -20.3000    0.0000 O   0  0
   31.5700  -19.6000    0.0000 C   0  0
   31.5700  -18.2000    0.0000 C   0  0
   30.3800  -17.5000    0.0000 C   0  0
   32.7600  -20.3000    0.0000 C   0  0
   34.0200  -19.6000    0.0000 C   0  0
   34.0200  -18.2000    0.0000 C   0  0
   32.7600  -17.5000    0.0000 C   0  0
   30.3800  -16.1000    0.0000 C   0  0
   31.5700  -15.4000    0.0000 O   0  0
   29.1200  -15.4000    0.0000 O   0  0
   32.7600  -16.0300    0.0000 C   0  0
   33.9500  -15.4000    0.0000 C   0  0
   35.1400  -16.1000    0.0000 N   0  0
   36.3300  -15.4000    0.0000 C   0  0
   35.1400  -17.5000    0.0000 C   0  0
   37.5200  -16.1000    0.0000 C   0  0
   35.1400  -14.6300    0.0000 C   0  0
   36.3300  -14.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
M  END
> <Source_Id>
5059

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methantheline"

> <Canonical_Smiles>
CCN(C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13

> <MMDid>
40539

> <Molecular_Formula>
C21H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.191269

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   25.1782  -21.1877    0.0000 C   0  0
   26.4080  -21.8902    0.0000 C   0  0
   25.1766  -19.7764    0.0000 C   0  0
   23.9661  -21.9006    0.0000 C   0  0
   27.6280  -21.1795    0.0000 C   0  0
   26.4096  -23.3013    0.0000 C   0  0
   26.3995  -19.0707    0.0000 C   0  0
   23.9497  -19.0788    0.0000 C   0  0
   22.7514  -21.1892    0.0000 O   0  0
   23.9729  -23.3088    0.0000 O   0  0
   28.8498  -21.8798    0.0000 C   0  0
   27.6365  -23.9990    0.0000 C   0  0
   26.3899  -17.6573    0.0000 C   0  0
   23.9481  -17.6676    0.0000 C   0  0
   21.5422  -21.9071    0.0000 C   0  0
   28.8565  -23.2882    0.0000 C   0  0
   25.1681  -16.9569    0.0000 C   0  0
   20.2820  -21.1752    0.0000 C   0  0
   21.5335  -23.3579    0.0000 C   0  0
   19.0208  -21.8964    0.0000 C   0  0
   20.6944  -22.4952    0.0000 C   0  0
   20.2774  -24.0764    0.0000 N   0  0
   19.0221  -23.3415    0.0000 C   0  0
   19.8500  -22.6845    0.0000 C   0  0
   26.3906  -20.4877    0.0000 O   0  0
   20.2774  -25.4764    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 13 17  2  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 12 16  2  0
 14 17  1  0
 22 23  1  0
 22 24  1  0
  1 25  1  0
 22 26  1  0
M  END
> <Source_Id>
5062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Clidinium"

> <Canonical_Smiles>
CN12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
40540

> <Molecular_Formula>
C22H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.191269

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
   11.1300  -18.6900    0.0000 C   0  0
   12.3424  -17.9900    0.0000 C   0  0
   13.5549  -18.6900    0.0000 N   0  0
   14.7673  -17.9900    0.0000 C   0  0
   15.9797  -18.6900    0.0000 C   0  0
   17.1922  -17.9900    0.0000 C   0  0
   18.4046  -18.6900    0.0000 C   0  0
   19.6170  -17.9900    0.0000 C   0  0
   20.8295  -18.6900    0.0000 C   0  0
   18.4046  -20.0900    0.0000 C   0  0
   19.6170  -20.7900    0.0000 C   0  0
   20.8295  -20.0900    0.0000 C   0  0
   17.1922  -16.5903    0.0000 C   0  0
   18.4254  -15.8780    0.0000 C   0  0
   18.4252  -14.4780    0.0000 C   0  0
   17.2126  -13.7782    0.0000 C   0  0
   15.9794  -14.4905    0.0000 C   0  0
   15.9796  -15.8905    0.0000 C   0  0
   18.4046  -17.2900    0.0000 O   0  0
   13.5549  -20.0900    0.0000 C   0  0
   12.3614  -20.7793    0.0000 C   0  0
   13.5549  -17.2900    0.0000 C   0  0
   12.5649  -16.3001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
  6 19  1  0
  3 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
M  END
> <Source_Id>
5063

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tridihexethyl"

> <Canonical_Smiles>
CCN(CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2

> <MMDid>
40541

> <Molecular_Formula>
C21H36NO

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.279689

$$$$

  SciTegic01210911002D

 48 54  0  0  1  0            999 V2000
   29.2633   -7.8237    0.0000 C   0  0
   28.1452   -8.5226    0.0000 C   0  0  2  0  0  0
   29.2633   -6.4960    0.0000 C   0  0
   30.4513   -8.5226    0.0000 C   0  0
   26.9573   -7.8237    0.0000 N   0  0
   28.1452   -9.8504    0.0000 C   0  0
   30.4513   -5.7972    0.0000 C   0  0
   28.0754   -5.7972    0.0000 C   0  0
   31.6393   -7.8237    0.0000 C   0  0
   26.9573   -6.4960    0.0000 C   0  0
   25.8392   -7.1948    0.0000 C   0  0
   26.9573  -10.8986    0.0000 C   0  0
   31.6393   -6.4960    0.0000 C   0  0
   32.7574   -8.5226    0.0000 O   0  0
   25.8392  -10.2697    0.0000 C   0  0
   26.9573  -12.2263    0.0000 C   0  0
   32.7574   -5.7972    0.0000 O   0  0
   24.6512  -10.8986    0.0000 C   0  0
   25.9090  -12.9252    0.0000 C   0  0
   33.8755   -6.4960    0.0000 C   0  0
   24.6512  -12.2263    0.0000 C   0  0
   23.4632  -12.9252    0.0000 O   0  0
   25.8392   -8.5226    0.0000 C   0  0
   30.4513   -9.8504    0.0000 O   0  0
   31.8489  -15.3710    0.0000 N   0  0
   30.6610  -14.6722    0.0000 C   0  0  2  0  0  0
   31.8489  -16.8385    0.0000 C   0  0
   29.4730  -15.3710    0.0000 C   0  0
   32.8273  -13.7637    0.0000 C   0  0
   30.6610  -17.4674    0.0000 C   0  0
   29.4730  -16.7686    0.0000 C   0  0
   28.2850  -14.7421    0.0000 C   0  0
   31.5694  -12.2962    0.0000 C   0  0
   28.2850  -17.4674    0.0000 C   0  0
   27.0970  -15.3710    0.0000 C   0  0
   32.8273  -12.9950    0.0000 C   0  0
   31.5694  -10.8986    0.0000 C   0  0
   27.0970  -16.7686    0.0000 C   0  0
   25.9090  -14.6722    0.0000 O   0  0
   34.0153  -12.2962    0.0000 C   0  0
   32.7574  -10.1998    0.0000 C   0  0
   25.9090  -17.4674    0.0000 O   0  0
   34.0153  -10.8287    0.0000 C   0  0
   24.6512  -16.8385    0.0000 C   0  0
   33.0369  -14.6722    0.0000 C   0  0
   33.9883   -7.8683    0.0000 C   0  0
   33.0613  -16.0710    0.0000 C   0  0
   22.2460  -12.2356    0.0000 C   0  0
 21 22  1  0
  8 10  1  0
  9 13  1  0
 19 21  1  0
 23  5  1  0
  4 24  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  2  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 29  1  6
 27 30  1  0
 28 31  2  0
 28 32  1  0
 31 34  1  0
 32 35  2  0
 33 36  2  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  1  0
 37 41  2  0
 38 42  1  0
 40 43  2  0
 42 44  1  0
 30 31  1  0
 35 38  1  0
 41 43  1  0
 25 45  1  0
 24 41  1  0
 19 39  1  0
 36 29  1  0
 14 46  1  0
 25 47  1  0
 22 48  1  0
M  END
> <Source_Id>
5098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Metocurine"

> <Canonical_Smiles>
COc1ccc2C[C@@H]3c4c(CCN3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CCN6(C)C)cc5

> <MMDid>
40542

> <Molecular_Formula>
C40H48N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.351238

$$$$

  SciTegic01210911002D

 92 99  0  0  0  0            999 V2000
   -0.8793    0.8621    0.0000 C   0  0
   -0.8793    1.9000    0.0000 C   0  0  1  0  0  0
   -1.1345    0.3586    0.0000 C   0  0  1  0  0  0
   -0.3241    0.7793    0.0000 N   0  0
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   -0.7310   -0.6069    0.0000 C   0  0
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   -1.9552   -0.1690    0.0000 C   0  0
    0.2897    0.0207    0.0000 C   0  0
   -0.2138    3.1621    0.0000 O   0  0
   -0.7207    3.3759    0.0000 C   0  0
   -1.9828    2.9035    0.0000 C   0  0
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 48 57  1  0
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 12 15  1  0
 42 44  1  0
 47 50  1  0
 50 55  1  0
 77 79  1  0
 85 87  1  0
 89 90  1  0
M  END
> <Source_Id>
5263

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hydroxocobalamin"

> <Canonical_Smiles>
C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N([Co]O)/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)O[C
@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
40543

> <Molecular_Formula>
C62H90CoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.5748992

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.5517   -0.6103    0.0000 C   0  0  1  0  0  0
   -0.1241   -1.0000    0.0000 O   0  0
    0.5414    0.2379    0.0000 S   0  0
    1.2310   -1.0035    0.0000 C   0  0  1  0  0  0
   -0.1241   -1.7793    0.0000 C   0  0  1  0  0  0
    0.5483    1.0138    0.0000 C   0  0
    1.2276   -1.7828    0.0000 C   0  0  2  0  0  0
    1.9035   -0.6172    0.0000 O   0  0
    0.5483   -2.1724    0.0000 C   0  0  2  0  0  0
   -0.8000   -2.1828    0.0000 C   0  0
   -0.1931    1.4379    0.0000 C   0  0
    1.2241    1.4103    0.0000 N   0  0
    1.9000   -2.1793    0.0000 O   0  0
    0.5414   -2.9552    0.0000 O   0  0
   -1.4828   -1.7966    0.0000 O   0  0
   -0.9345    1.0172    0.0000 C   0  0
    1.8931    1.8069    0.0000 O   0  0
   -1.6759    1.4448    0.0000 C   0  0
    2.6310    1.2586    0.0000 S   0  0
   -2.4172    1.0241    0.0000 C   0  0
    3.2621    1.9724    0.0000 O   0  0
    1.9759    0.5793    0.0000 O   0  0
    3.3897    0.7793    0.0000 O   0  0
   -3.1621    1.4483    0.0000 C   0  0
   -3.9034    1.0276    0.0000 S   0  0
   -4.6483    1.4517    0.0000 C   0  0
   -3.9000    0.1759    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  7  9  1  0
M  END
> <Source_Id>
5422

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoalyssin"

> <Canonical_Smiles>
CS(=O)CCCCC\C(=N/OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40544

> <Molecular_Formula>
C13H25NO10S3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
451.064062

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.4034   -0.6034    0.0000 C   0  0  1  0  0  0
   -0.2759   -0.9931    0.0000 O   0  0
    0.3931    0.2414    0.0000 S   0  0
    1.0793   -0.9966    0.0000 C   0  0  1  0  0  0
   -0.2759   -1.7759    0.0000 C   0  0  1  0  0  0
    0.4000    1.0207    0.0000 C   0  0
    1.0759   -1.7793    0.0000 C   0  0  2  0  0  0
    1.7552   -0.6103    0.0000 O   0  0
    0.4000   -2.1690    0.0000 C   0  0  2  0  0  0
   -0.9517   -2.1793    0.0000 C   0  0
    1.0724    1.4172    0.0000 N   0  0
   -0.3414    1.4483    0.0000 C   0  0
    1.7517   -2.1759    0.0000 O   0  0
    0.3931   -2.9483    0.0000 O   0  0
   -1.6310   -1.7931    0.0000 O   0  0
    1.7414    1.8138    0.0000 O   0  0
   -1.0828    1.0241    0.0000 C   0  0
    2.4793    1.2655    0.0000 S   0  0
   -1.8276    1.4552    0.0000 C   0  0
    3.1103    1.9793    0.0000 O   0  0
    1.8276    0.5862    0.0000 O   0  0
    3.2414    0.7828    0.0000 O   0  0
   -2.5690    1.0276    0.0000 C   0  0
   -3.3138    1.4586    0.0000 C   0  0
   -4.0552    1.0345    0.0000 S   0  0
   -4.7966    1.4655    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7  9  1  0
M  END
> <Source_Id>
5423

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoberteroin"

> <Canonical_Smiles>
CSCCCCC\C(=N/OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40545

> <Molecular_Formula>
C13H25NO9S3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.069147

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0345   -0.5034    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.8966    0.0000 O   0  0
    0.7138   -0.9000    0.0000 C   0  0  1  0  0  0
    0.0241    0.3483    0.0000 S   0  0
   -0.6448   -1.6759    0.0000 C   0  0  1  0  0  0
    0.7103   -1.6793    0.0000 C   0  0  2  0  0  0
    1.3897   -0.5103    0.0000 O   0  0
    0.0310    1.1310    0.0000 C   0  0
    0.0310   -2.0759    0.0000 C   0  0  2  0  0  0
   -1.3276   -2.0862    0.0000 C   0  0
    1.3862   -2.0828    0.0000 O   0  0
    0.7069    1.5310    0.0000 N   0  0
   -0.7138    1.5621    0.0000 C   0  0
    0.0241   -2.8586    0.0000 O   0  0
   -2.0103   -1.7000    0.0000 O   0  0
    1.3828    1.9276    0.0000 O   0  0
   -1.4586    1.1345    0.0000 C   0  0
    2.1207    1.3724    0.0000 S   0  0
   -2.2103    1.5690    0.0000 C   0  0
    2.7552    2.0931    0.0000 O   0  0
    1.4690    0.6931    0.0000 O   0  0
    2.8862    0.8931    0.0000 O   0  0
   -2.9552    1.1379    0.0000 C   0  0
   -3.7000    1.5724    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  2  0
  6  9  1  0
M  END
> <Source_Id>
5425

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucobrassicanapin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)O)\CCCC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40546

> <Molecular_Formula>
C12H21NO9S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.065776

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
   -0.4897   -0.2310    0.0000 C   0  0  2  0  0  0
   -1.1793   -0.6276    0.0000 O   0  0
    0.1966   -0.6310    0.0000 C   0  0  1  0  0  0
   -0.5000    0.6276    0.0000 S   0  0
   -1.1793   -1.4241    0.0000 C   0  0  1  0  0  0
    0.1931   -1.4276    0.0000 C   0  0  2  0  0  0
    0.8793   -0.2379    0.0000 O   0  0
   -0.4931    1.4172    0.0000 C   0  0
   -0.4931   -1.8207    0.0000 C   0  0  2  0  0  0
   -1.8655   -1.8310    0.0000 C   0  0
    0.8759   -1.8276    0.0000 O   0  0
    0.1897    1.8207    0.0000 N   0  0
   -1.1828    1.8172    0.0000 C   0  0
   -0.5000   -2.6138    0.0000 O   0  0
   -2.5621   -1.4414    0.0000 O   0  0
    0.8724    2.2207    0.0000 O   0  0
    1.6172    1.6655    0.0000 S   0  0
    2.2621    2.3897    0.0000 O   0  0
    0.9552    0.9759    0.0000 O   0  0
    2.3897    1.1793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  6  9  1  0
M  END
> <Source_Id>
5426

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucocapparin"

> <Canonical_Smiles>
C\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40547

> <Molecular_Formula>
C8H15NO9S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.018826

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.2621   -0.5414    0.0000 C   0  0  2  0  0  0
    0.2517    0.3069    0.0000 S   0  0
   -0.4172   -0.9276    0.0000 O   0  0
    0.9379   -0.9310    0.0000 C   0  0  1  0  0  0
    0.2552    1.0828    0.0000 C   0  0
   -0.4172   -1.7103    0.0000 C   0  0  1  0  0  0
    0.9345   -1.7138    0.0000 C   0  0  2  0  0  0
    1.6069   -0.5483    0.0000 O   0  0
   -0.4862    1.5069    0.0000 C   0  0
    0.9310    1.4828    0.0000 N   0  0
    0.2586   -2.1034    0.0000 C   0  0  2  0  0  0
   -1.0931   -2.1138    0.0000 C   0  0
    1.6035   -2.1103    0.0000 O   0  0
   -1.2276    1.0862    0.0000 C   0  0
    1.6000    1.8759    0.0000 O   0  0
    0.2517   -2.8828    0.0000 O   0  0
   -1.7724   -1.7276    0.0000 O   0  0
   -1.9690    1.5103    0.0000 C   0  0
    2.3345    1.3276    0.0000 S   0  0
   -2.7172    1.0897    0.0000 S   0  0
    2.9655    2.0448    0.0000 O   0  0
    1.6862    0.6517    0.0000 O   0  0
    3.1000    0.8483    0.0000 O   0  0
   -3.4586    1.5241    0.0000 C   0  0
   -2.1034    0.4828    0.0000 O   0  0
   -3.3207    0.4828    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 20 25  2  0
 20 26  2  0
  7 11  1  0
M  END
> <Source_Id>
5427

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucocheirolin"

> <Canonical_Smiles>
CS(=O)(=O)CCC\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40548

> <Molecular_Formula>
C11H21NO11S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.027677

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0138   -0.4724    0.0000 C   0  0  2  0  0  0
    0.0034    0.3759    0.0000 S   0  0
   -0.6655   -0.8621    0.0000 O   0  0
    0.6862   -0.8655    0.0000 C   0  0  1  0  0  0
    0.0103    1.1517    0.0000 C   0  0
   -0.6655   -1.6414    0.0000 C   0  0  1  0  0  0
    0.6828   -1.6483    0.0000 C   0  0  2  0  0  0
    1.3621   -0.4793    0.0000 O   0  0
   -0.7345    1.5828    0.0000 C   0  0
    0.6793    1.5483    0.0000 N   0  0
    0.0103   -2.0345    0.0000 C   0  0  2  0  0  0
   -1.3414   -2.0448    0.0000 C   0  0
    1.3586   -2.0414    0.0000 O   0  0
   -1.4793    1.1552    0.0000 C   0  0  1  0  0  0
    1.3552    1.9448    0.0000 O   0  0
    0.0034   -2.8172    0.0000 O   0  0
   -2.0241   -1.6621    0.0000 O   0  0
   -2.2276    1.5862    0.0000 C   0  0
   -1.0448    0.4000    0.0000 C   0  0
   -2.1069    0.5379    0.0000 O   0  0
    2.0862    1.3966    0.0000 S   0  0
   -2.9690    1.1517    0.0000 C   0  0
    2.7207    2.1103    0.0000 O   0  0
    1.4379    0.7172    0.0000 O   0  0
    2.8483    0.9172    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  6
 14 20  1  1
 15 21  1  0
 18 22  1  0
 21 23  2  0
 21 24  2  0
 21 25  1  0
  7 11  1  0
M  END
> <Source_Id>
5428

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucocleomin"

> <Canonical_Smiles>
CC[C@](C)(O)C\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40549

> <Molecular_Formula>
C12H23NO10S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.076341

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
   -0.2207   -0.4862    0.0000 C   0  0  2  0  0  0
   -0.2310    0.3586    0.0000 S   0  0
   -0.9069   -0.8828    0.0000 O   0  0
    0.4552   -0.8862    0.0000 C   0  0  1  0  0  0
   -0.2241    1.1414    0.0000 C   0  0
   -0.9069   -1.6655    0.0000 C   0  0  1  0  0  0
    0.4517   -1.6690    0.0000 C   0  0  2  0  0  0
    1.1345   -0.4931    0.0000 O   0  0
    0.4483    1.5414    0.0000 N   0  0
   -0.9724    1.5759    0.0000 C   0  0  2  0  0  0
   -0.2241   -2.0621    0.0000 C   0  0  2  0  0  0
   -1.5828   -2.0724    0.0000 C   0  0
    1.1310   -2.0690    0.0000 O   0  0
    1.1276    1.9379    0.0000 O   0  0
   -1.7241    1.1448    0.0000 C   0  0
   -0.9655    2.4414    0.0000 C   0  0
   -0.2310   -2.8483    0.0000 O   0  0
   -2.2690   -1.6828    0.0000 O   0  0
    1.8621    1.3862    0.0000 S   0  0
   -2.4759    1.5793    0.0000 C   0  0
    2.5000    2.1034    0.0000 O   0  0
    1.2069    0.7069    0.0000 O   0  0
    2.6276    0.9069    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 10 16  1  6
 11 17  1  6
 12 18  1  0
 14 19  1  0
 15 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
  7 11  1  0
M  END
> <Source_Id>
5429

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucocochlearin"

> <Canonical_Smiles>
CC[C@H](C)\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40550

> <Molecular_Formula>
C11H21NO9S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
375.065776

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
   -0.0862   -0.4310    0.0000 C   0  0  1  0  0  0
    0.5897   -0.8276    0.0000 C   0  0  1  0  0  0
   -0.7724   -0.8241    0.0000 O   0  0
   -0.0966    0.4207    0.0000 S   0  0
    0.5862   -1.6103    0.0000 C   0  0  2  0  0  0
    1.2690   -0.4379    0.0000 O   0  0
   -0.7724   -1.6069    0.0000 C   0  0  1  0  0  0
   -0.0931    1.2034    0.0000 C   0  0
   -0.0897   -2.0035    0.0000 C   0  0  1  0  0  0
    1.2655   -2.0103    0.0000 O   0  0
   -1.4483   -2.0138    0.0000 C   0  0
    0.5828    1.6035    0.0000 N   0  0
   -0.8379    1.6379    0.0000 C   0  0
   -0.0966   -2.7862    0.0000 O   0  0
   -2.1345   -1.6276    0.0000 O   0  0
    1.2621    1.9966    0.0000 O   0  0
   -1.5931    1.2069    0.0000 C   0  0
    2.0000    1.4448    0.0000 S   0  0
   -1.5862    0.3448    0.0000 C   0  0
   -2.3379    0.7793    0.0000 C   0  0
   -2.3448    1.6414    0.0000 O   0  0
    2.6345    2.1655    0.0000 O   0  0
    1.3414    0.7655    0.0000 O   0  0
    2.7621    0.9655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  1
  7 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 11 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  2  0
 18 24  1  0
  7  9  1  0
M  END
> <Source_Id>
5430

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoconringiin"

> <Canonical_Smiles>
CC(C)(O)C\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40551

> <Molecular_Formula>
C11H21NO10S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.060691

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.2138   -0.5483    0.0000 C   0  0  1  0  0  0
   -0.4655   -0.9414    0.0000 O   0  0
    0.2034    0.3034    0.0000 S   0  0
    0.8897   -0.9448    0.0000 C   0  0  1  0  0  0
   -0.4655   -1.7241    0.0000 C   0  0  1  0  0  0
    0.2069    1.0862    0.0000 C   0  0
    0.8862   -1.7276    0.0000 C   0  0  2  0  0  0
    1.5690   -0.5552    0.0000 O   0  0
    0.2103   -2.1207    0.0000 C   0  0  2  0  0  0
   -1.1483   -2.1310    0.0000 C   0  0
   -0.5379    1.5138    0.0000 C   0  0
    0.8828    1.4862    0.0000 N   0  0
    1.5655   -2.1276    0.0000 O   0  0
    0.2034   -2.9035    0.0000 O   0  0
   -1.8345   -1.7448    0.0000 O   0  0
   -1.2828    1.0897    0.0000 C   0  0
    1.5621    1.8828    0.0000 O   0  0
   -2.0310    1.5207    0.0000 C   0  0
    2.3000    1.3276    0.0000 S   0  0
   -2.7793    1.0931    0.0000 C   0  0
    2.9345    2.0483    0.0000 O   0  0
    1.6448    0.6483    0.0000 O   0  0
    3.0621    0.8483    0.0000 O   0  0
   -3.5241    1.5241    0.0000 S   0  0
   -4.2724    1.0897    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
  7  9  1  0
M  END
> <Source_Id>
5431

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoerucin"

> <Canonical_Smiles>
CSCCCC\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40552

> <Molecular_Formula>
C12H23NO9S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.053497

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.4724   -0.7034    0.0000 C   0  0  1  0  0  0
   -0.2069   -1.0931    0.0000 O   0  0
    0.4621    0.1414    0.0000 S   0  0
    1.1448   -1.0966    0.0000 C   0  0  1  0  0  0
   -0.2069   -1.8724    0.0000 C   0  0  1  0  0  0
    0.4655    0.9241    0.0000 C   0  0
    1.1414   -1.8759    0.0000 C   0  0  2  0  0  0
    1.8207   -0.7103    0.0000 O   0  0
    0.4690   -2.2655    0.0000 C   0  0  2  0  0  0
   -0.8828   -2.2759    0.0000 C   0  0
   -0.2759    1.3483    0.0000 C   0  0
    1.1379    1.3207    0.0000 N   0  0
    1.8172   -2.2724    0.0000 O   0  0
    0.4621   -3.0483    0.0000 O   0  0
   -1.5655   -1.8897    0.0000 O   0  0
   -1.0207    0.9276    0.0000 C   0  0
    1.8138    1.7103    0.0000 O   0  0
   -1.7621    1.3552    0.0000 C   0  0
    2.5448    1.1621    0.0000 S   0  0
   -2.5035    0.9310    0.0000 C   0  0
    3.1793    1.8793    0.0000 O   0  0
    1.8966    0.4897    0.0000 O   0  0
    3.3069    0.6862    0.0000 O   0  0
   -3.2448    1.3586    0.0000 S   0  0
   -3.9862    0.9276    0.0000 C   0  0
   -2.6345    1.9690    0.0000 O   0  0
   -3.8552    1.9690    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
  7  9  1  0
M  END
> <Source_Id>
5432

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoerysolin"

> <Canonical_Smiles>
CS(=O)(=O)CCCC\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40553

> <Molecular_Formula>
C12H23NO11S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.043327

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.1517   -0.5103    0.0000 C   0  0  1  0  0  0
   -0.5241   -0.9000    0.0000 O   0  0
    0.1414    0.3345    0.0000 S   0  0
    0.8276   -0.9034    0.0000 C   0  0  1  0  0  0
   -0.5241   -1.6828    0.0000 C   0  0  1  0  0  0
    0.1483    1.1138    0.0000 C   0  0
    0.8241   -1.6862    0.0000 C   0  0  2  0  0  0
    1.5000   -0.5172    0.0000 O   0  0
    0.1483   -2.0759    0.0000 C   0  0  2  0  0  0
   -1.2034   -2.0862    0.0000 C   0  0
    0.8207    1.5103    0.0000 N   0  0
   -0.5931    1.5379    0.0000 C   0  0
    1.4966   -2.0828    0.0000 O   0  0
    0.1414   -2.8552    0.0000 O   0  0
   -1.8828   -1.7000    0.0000 O   0  0
    1.4931    1.9069    0.0000 O   0  0
   -1.3345    1.1172    0.0000 C   0  0
    2.2241    1.3586    0.0000 S   0  0
   -2.0759    1.5414    0.0000 C   0  0
    2.8621    2.0724    0.0000 O   0  0
    1.5759    0.6793    0.0000 O   0  0
    2.9897    0.8759    0.0000 O   0  0
   -2.8241    1.1207    0.0000 S   0  0
   -3.5655    1.5586    0.0000 C   0  0
   -2.8138    0.2621    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
  7  9  1  0
M  END
> <Source_Id>
5433

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoiberin"

> <Canonical_Smiles>
CS(=O)CCC\C(=N/OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40554

> <Molecular_Formula>
C11H21NO10S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.032762

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0345   -0.5034    0.0000 C   0  0  2  0  0  0
   -0.6448   -0.8966    0.0000 O   0  0
    0.7138   -0.9000    0.0000 C   0  0  1  0  0  0
    0.0241    0.3483    0.0000 S   0  0
   -0.6448   -1.6759    0.0000 C   0  0  1  0  0  0
    0.7103   -1.6793    0.0000 C   0  0  2  0  0  0
    1.3897   -0.5103    0.0000 O   0  0
    0.0310    1.1310    0.0000 C   0  0
    0.0310   -2.0724    0.0000 C   0  0  2  0  0  0
   -1.3276   -2.0828    0.0000 C   0  0
    1.3862   -2.0793    0.0000 O   0  0
    0.7069    1.5310    0.0000 N   0  0
   -0.7138    1.5586    0.0000 C   0  0
    0.0241   -2.8586    0.0000 O   0  0
   -2.0103   -1.7000    0.0000 O   0  0
    1.3828    1.9276    0.0000 O   0  0
   -1.4586    1.1345    0.0000 C   0  0
    2.1207    1.3724    0.0000 S   0  0
   -2.2103    1.5621    0.0000 C   0  0
    2.7552    2.0931    0.0000 O   0  0
    1.4690    0.6931    0.0000 O   0  0
    2.8862    0.8931    0.0000 O   0  0
   -2.9552    1.1379    0.0000 S   0  0
   -3.7000    1.5759    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
  6  9  1  0
M  END
> <Source_Id>
5434

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoiberverin"

> <Canonical_Smiles>
CSCCC\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40555

> <Molecular_Formula>
C11H21NO9S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
407.037847

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
   -0.4034   -0.3000    0.0000 C   0  0  2  0  0  0
   -1.0966   -0.7034    0.0000 O   0  0
    0.2897   -0.7069    0.0000 C   0  0  1  0  0  0
   -0.4138    0.5621    0.0000 S   0  0
   -1.0966   -1.4966    0.0000 C   0  0  1  0  0  0
    0.2828   -1.5000    0.0000 C   0  0  2  0  0  0
    0.9724   -0.3069    0.0000 O   0  0
   -0.4069    1.3586    0.0000 C   0  0
   -0.4069   -1.8966    0.0000 C   0  0  2  0  0  0
   -1.7862   -1.9069    0.0000 C   0  0
    0.9690   -1.9035    0.0000 O   0  0
    0.2793    1.7621    0.0000 N   0  0
   -1.0966    1.7552    0.0000 C   0  0
   -0.4138   -2.7000    0.0000 O   0  0
   -2.4828   -1.5138    0.0000 O   0  0
    0.9655    2.1655    0.0000 O   0  0
   -1.7862    1.3586    0.0000 C   0  0
    1.7138    1.6035    0.0000 S   0  0
    2.3655    2.3379    0.0000 O   0  0
    1.0552    0.9138    0.0000 O   0  0
    2.4966    1.1172    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
  6  9  1  0
M  END
> <Source_Id>
5435

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucolepidiin"

> <Canonical_Smiles>
CC\C(=N/OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40556

> <Molecular_Formula>
C9H17NO9S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.034476

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.4276   -0.5483    0.0000 C   0  0  2  0  0  0
    0.4172    0.2931    0.0000 S   0  0
   -0.2483   -0.9379    0.0000 O   0  0
    1.0966   -0.9414    0.0000 C   0  0  1  0  0  0
    0.4241    1.0655    0.0000 C   0  0
   -0.2483   -1.7138    0.0000 C   0  0  1  0  0  0
    1.0931   -1.7172    0.0000 C   0  0  2  0  0  0
    1.7655   -0.5552    0.0000 O   0  0
   -0.3172    1.4897    0.0000 C   0  0
    1.0897    1.4621    0.0000 N   0  0
    0.4241   -2.1069    0.0000 C   0  0  2  0  0  0
   -0.9241   -2.1172    0.0000 C   0  0
    1.7621   -2.1138    0.0000 O   0  0
   -1.0552    1.0690    0.0000 C   0  0
    1.7586    1.8552    0.0000 O   0  0
    0.4172   -2.8828    0.0000 O   0  0
   -1.6000   -1.7310    0.0000 O   0  0
   -1.7966    1.4966    0.0000 C   0  0
   -1.0517    0.2172    0.0000 C   0  0
    2.4862    1.3069    0.0000 S   0  0
   -2.5345    1.0621    0.0000 C   0  0
   -1.7897   -0.2172    0.0000 C   0  0
    3.1207    2.0172    0.0000 O   0  0
    1.8414    0.6345    0.0000 O   0  0
    3.2483    0.8310    0.0000 O   0  0
   -2.5310    0.2069    0.0000 C   0  0
   -3.2724    1.5000    0.0000 O   0  0
   -4.0103    1.0690    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 27 28  1  0
  7 11  1  0
 22 26  1  0
M  END
> <Source_Id>
5436

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucolimnanthin"

> <Canonical_Smiles>
COc1cccc(C\C(=N\OS(=O)(=O)O)\S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

> <MMDid>
40557

> <Molecular_Formula>
C15H21NO10S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.060691

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
   -0.1276   -0.4379    0.0000 C   0  0  1  0  0  0
   -0.8103   -0.8310    0.0000 O   0  0
   -0.1379    0.4172    0.0000 S   0  0
    0.5552   -0.8345    0.0000 C   0  0  1  0  0  0
   -0.8103   -1.6207    0.0000 C   0  0  1  0  0  0
   -0.1345    1.2034    0.0000 C   0  0
    0.5517   -1.6241    0.0000 C   0  0  2  0  0  0
    1.2345   -0.4448    0.0000 O   0  0
   -0.1310   -2.0138    0.0000 C   0  0  2  0  0  0
   -1.5000   -2.0241    0.0000 C   0  0
    0.5483    1.6035    0.0000 N   0  0
   -0.8828    1.6345    0.0000 C   0  0
    1.2310   -2.0207    0.0000 O   0  0
   -0.1379   -2.8069    0.0000 O   0  0
   -2.1828   -1.6379    0.0000 O   0  0
    1.2276    2.0069    0.0000 O   0  0
   -1.6345    1.2103    0.0000 C   0  0
    1.9655    1.4483    0.0000 S   0  0
   -2.3828    1.6414    0.0000 C   0  0
    2.6034    2.1724    0.0000 O   0  0
    1.3103    0.7655    0.0000 O   0  0
    2.7414    0.9655    0.0000 O   0  0
   -3.1000    1.2276    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  2  0
  6 12  1  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
  7  9  1  0
M  END
> <Source_Id>
5437

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Gluconapin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)O)\CCC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40558

> <Molecular_Formula>
C11H19NO9S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.050126

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0931   -0.5103    0.0000 C   0  0  2  0  0  0
    0.0828    0.3345    0.0000 S   0  0
   -0.5828   -0.9000    0.0000 O   0  0
    0.7690   -0.9034    0.0000 C   0  0  1  0  0  0
    0.0862    1.1138    0.0000 C   0  0
   -0.5828   -1.6828    0.0000 C   0  0  1  0  0  0
    0.7655   -1.6862    0.0000 C   0  0  2  0  0  0
    1.4414   -0.5172    0.0000 O   0  0
   -0.6552    1.5414    0.0000 C   0  0
    0.7621    1.5103    0.0000 N   0  0
    0.0897   -2.0724    0.0000 C   0  0  2  0  0  0
   -1.2621   -2.0828    0.0000 C   0  0
    1.4379   -2.0793    0.0000 O   0  0
   -1.3966    1.1207    0.0000 C   0  0  2  0  0  0
    1.4345    1.9069    0.0000 O   0  0
    0.0828   -2.8552    0.0000 O   0  0
   -1.9414   -1.7000    0.0000 O   0  0
   -2.1379    1.5483    0.0000 C   0  0
   -1.3931    0.2621    0.0000 O   0  0
    2.1655    1.3586    0.0000 S   0  0
   -2.8828    1.1207    0.0000 C   0  0
    2.7966    2.0724    0.0000 O   0  0
    1.5172    0.6793    0.0000 O   0  0
    2.9310    0.8793    0.0000 O   0  0
   -3.6241    1.5517    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 18 21  1  0
 20 22  2  0
 20 23  2  0
 20 24  1  0
 21 25  2  0
  7 11  1  0
M  END
> <Source_Id>
5438

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Gluconapoleiferin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)O)\C[C@@H](O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40559

> <Molecular_Formula>
C12H21NO10S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.060691

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.3621   -0.7828    0.0000 C   0  0  2  0  0  0
    0.3517    0.0586    0.0000 S   0  0
   -0.3172   -1.1759    0.0000 O   0  0
    1.0345   -1.1793    0.0000 C   0  0  1  0  0  0
    0.3586    0.8414    0.0000 C   0  0
   -0.3172   -1.9552    0.0000 C   0  0  1  0  0  0
    1.0310   -1.9586    0.0000 C   0  0  2  0  0  0
    1.7103   -0.7897    0.0000 O   0  0
   -0.3862    1.2690    0.0000 C   0  0
    1.0276    1.2379    0.0000 N   0  0
    0.3586   -2.3483    0.0000 C   0  0  2  0  0  0
   -0.9897   -2.3586    0.0000 C   0  0
    1.7069   -2.3552    0.0000 O   0  0
   -1.1276    0.8483    0.0000 C   0  0
    1.7035    1.6276    0.0000 O   0  0
    0.3517   -3.1310    0.0000 O   0  0
   -1.6759   -1.9759    0.0000 O   0  0
   -1.8690    1.2793    0.0000 C   0  0
    2.4345    1.0793    0.0000 S   0  0
   -2.6103    0.8517    0.0000 C   0  0
   -1.8690    2.1379    0.0000 C   0  0
    3.0690    1.7966    0.0000 O   0  0
    1.7862    0.4034    0.0000 O   0  0
    3.1966    0.6000    0.0000 O   0  0
   -3.3552    1.2793    0.0000 C   0  0
   -2.6138    2.5655    0.0000 C   0  0
   -3.3552    2.1345    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 25 27  2  0
  7 11  1  0
 26 27  1  0
M  END
> <Source_Id>
5439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Gluconasturtiin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)O)\CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40560

> <Molecular_Formula>
C15H21NO9S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.065776

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   -0.3345   -0.4172    0.0000 C   0  0  2  0  0  0
   -1.0207   -0.8138    0.0000 O   0  0
    0.3414   -0.8172    0.0000 C   0  0  1  0  0  0
   -0.3448    0.4310    0.0000 S   0  0
   -1.0207   -1.5931    0.0000 C   0  0  1  0  0  0
    0.3379   -1.5966    0.0000 C   0  0  2  0  0  0
    1.0207   -0.4241    0.0000 O   0  0
   -0.3379    1.2138    0.0000 C   0  0
   -0.3379   -1.9897    0.0000 C   0  0  2  0  0  0
   -1.6965   -2.0000    0.0000 C   0  0
    1.0172   -1.9966    0.0000 O   0  0
    0.3345    1.6138    0.0000 N   0  0
   -1.0828    1.6414    0.0000 C   0  0
   -0.3448   -2.7759    0.0000 O   0  0
   -2.3828   -1.6103    0.0000 O   0  0
    1.0138    2.0103    0.0000 O   0  0
   -1.8310    1.2172    0.0000 C   0  0
   -1.0793    2.5103    0.0000 C   0  0
    1.7517    1.4586    0.0000 S   0  0
    2.3862    2.1759    0.0000 O   0  0
    1.0966    0.7793    0.0000 O   0  0
    2.5138    0.9793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 13 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  6  9  1  0
M  END
> <Source_Id>
5440

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoputranjivin"

> <Canonical_Smiles>
CC(C)\C(=N\OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40561

> <Molecular_Formula>
C10H19NO9S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.050126

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.3483   -0.6345    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.0276    0.0000 O   0  0
    0.3379    0.2069    0.0000 S   0  0
    1.0207   -1.0310    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.8035    0.0000 C   0  0  1  0  0  0
    0.3448    0.9897    0.0000 C   0  0
    1.0172   -1.8138    0.0000 C   0  0  2  0  0  0
    1.6931   -0.6414    0.0000 O   0  0
    0.3448   -2.1966    0.0000 C   0  0  2  0  0  0
   -1.0069   -2.2069    0.0000 C   0  0
   -0.3966    1.4138    0.0000 C   0  0
    1.0138    1.3828    0.0000 N   0  0
    1.6897   -2.2034    0.0000 O   0  0
    0.3379   -2.9828    0.0000 O   0  0
   -1.6897   -1.8276    0.0000 O   0  0
   -1.1448    0.9931    0.0000 C   0  0
    1.6862    1.7793    0.0000 O   0  0
   -1.8862    1.4241    0.0000 C   0  0
    2.4207    1.2310    0.0000 S   0  0
   -2.6276    0.9931    0.0000 C   0  0
    3.0517    1.9448    0.0000 O   0  0
    1.7724    0.5517    0.0000 O   0  0
    3.1793    0.7483    0.0000 O   0  0
   -3.3690    1.4276    0.0000 S   0  0
   -4.1103    1.0000    0.0000 C   0  0
   -3.3655    2.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  7  9  1  0
M  END
> <Source_Id>
5441

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoraphanin"

> <Canonical_Smiles>
CS(=O)CCCC\C(=N/OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40562

> <Molecular_Formula>
C12H23NO10S3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.048412

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.3483   -0.6345    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.0276    0.0000 O   0  0
    0.3379    0.2069    0.0000 S   0  0
    1.0207   -1.0310    0.0000 C   0  0  1  0  0  0
   -0.3345   -1.8035    0.0000 C   0  0  1  0  0  0
    0.3448    0.9897    0.0000 C   0  0
    1.0172   -1.8138    0.0000 C   0  0  2  0  0  0
    1.6931   -0.6414    0.0000 O   0  0
    0.3448   -2.1966    0.0000 C   0  0  2  0  0  0
   -1.0069   -2.2069    0.0000 C   0  0
   -0.3966    1.4138    0.0000 C   0  0
    1.0138    1.3828    0.0000 N   0  0
    1.6897   -2.2034    0.0000 O   0  0
    0.3379   -2.9828    0.0000 O   0  0
   -1.6897   -1.8276    0.0000 O   0  0
   -1.1448    0.9931    0.0000 C   0  0
    1.6862    1.7793    0.0000 O   0  0
   -1.8862    1.4241    0.0000 C   0  0
    2.4207    1.2310    0.0000 S   0  0
   -2.6276    0.9931    0.0000 C   0  0
    3.0517    1.9448    0.0000 O   0  0
    1.7724    0.5517    0.0000 O   0  0
    3.1793    0.7483    0.0000 O   0  0
   -3.3690    1.4276    0.0000 S   0  0
   -4.1103    1.0000    0.0000 C   0  0
   -3.3655    2.2862    0.0000 O   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  1  1
  6 11  1  0
  6 12  2  0
  7 13  1  1
  9 14  1  6
 10 15  1  0
 11 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  7  9  1  0
M  END
> <Source_Id>
5442

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucoraphenin"

> <Canonical_Smiles>
CS(=O)\C=C\CC\C(=N/OS(=O)(=O)O)\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
40563

> <Molecular_Formula>
C12H21NO10S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
435.032762

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
   -1.2759    1.8690    0.0000 C   0  0
   -0.4724    1.5931    0.0000 C   0  0
   -1.2586    2.7241    0.0000 C   0  0
   -2.0172    1.4586    0.0000 C   0  0
   -0.4724    0.7448    0.0000 C   0  0
    0.0448    2.2759    0.0000 C   0  0
   -0.4483    2.9759    0.0000 N   0  0
   -1.9931    3.1586    0.0000 C   0  0
   -2.7483    1.8931    0.0000 C   0  0
   -2.0241    0.5966    0.0000 O   0  0
    0.2621    0.3207    0.0000 C   0  0
   -2.7379    2.7448    0.0000 C   0  0
    0.2586   -0.4517    0.0000 S   0  0
    0.9345    0.7138    0.0000 N   0  0
    0.2724   -1.2931    0.0000 C   0  0  2  0  0  0
    1.6069    1.1103    0.0000 O   0  0
   -0.4034   -1.6828    0.0000 O   0  0
    0.9414   -1.6862    0.0000 C   0  0  1  0  0  0
    2.3345    0.5621    0.0000 S   0  0
   -0.4034   -2.4552    0.0000 C   0  0  1  0  0  0
    0.9414   -2.4586    0.0000 C   0  0  2  0  0  0
    1.6138   -1.3000    0.0000 O   0  0
    2.9621    1.2724    0.0000 O   0  0
    1.6897   -0.1103    0.0000 O   0  0
    3.0897    0.0862    0.0000 O   0  0
    0.2655   -2.8483    0.0000 C   0  0  2  0  0  0
   -1.0759   -2.8586    0.0000 C   0  0
    1.6103   -2.8552    0.0000 O   0  0
    0.2586   -3.6241    0.0000 O   0  0
   -1.7552   -2.4759    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  8 12  2  0
 11 13  1  0
 11 14  2  0
 15 13  1  1
 14 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  6
 19 23  2  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 20 27  1  1
 21 28  1  1
 26 29  1  6
 27 30  1  0
  6  7  1  0
  9 12  1  0
 21 26  1  0
M  END
> <Source_Id>
5443

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Hydroxyglucobrassicin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)O)\Cc2c[nH]c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40564

> <Molecular_Formula>
C16H20N2O10S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.05594

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
   -1.1828    1.8724    0.0000 C   0  0
   -0.3793    1.5966    0.0000 C   0  0
   -1.1690    2.7276    0.0000 C   0  0
   -1.9276    1.4586    0.0000 C   0  0
   -0.3724    0.7414    0.0000 C   0  0
    0.1345    2.2793    0.0000 C   0  0
   -0.3552    2.9759    0.0000 N   0  0
   -1.9000    3.1621    0.0000 C   0  0
   -2.6586    1.8966    0.0000 C   0  0
   -1.9345    0.6000    0.0000 O   0  0
    0.3552    0.3103    0.0000 C   0  0
   -2.6483    2.7483    0.0000 C   0  0
   -2.6793    0.1793    0.0000 C   0  0
    0.3483   -0.4621    0.0000 S   0  0
    1.0207    0.7034    0.0000 N   0  0
    0.3586   -1.3035    0.0000 C   0  0  2  0  0  0
    1.6931    1.1000    0.0000 O   0  0
   -0.3172   -1.6931    0.0000 O   0  0
    1.0345   -1.6965    0.0000 C   0  0  1  0  0  0
    2.4207    0.5517    0.0000 S   0  0
   -0.3172   -2.4655    0.0000 C   0  0  1  0  0  0
    1.0241   -2.4690    0.0000 C   0  0  2  0  0  0
    1.7000   -1.3103    0.0000 O   0  0
    3.0517    1.2621    0.0000 O   0  0
    1.7759   -0.1207    0.0000 O   0  0
    3.1793    0.0759    0.0000 O   0  0
    0.3552   -2.8586    0.0000 C   0  0  2  0  0  0
   -0.9897   -2.8690    0.0000 C   0  0
    1.6965   -2.8655    0.0000 O   0  0
    0.3483   -3.6345    0.0000 O   0  0
   -1.6655   -2.4897    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  8 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  2  0
 16 14  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  1  1
 22 29  1  1
 27 30  1  6
 28 31  1  0
  6  7  1  0
  9 12  1  0
 22 27  1  0
M  END
> <Source_Id>
5444

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Methoxyglucobrassicin"

> <Canonical_Smiles>
COc1cccc2[nH]cc(C\C(=N\OS(=O)(=O)O)\S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12

> <MMDid>
40565

> <Molecular_Formula>
C17H22N2O10S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.07159

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
   -1.3379    1.6414    0.0000 C   0  0
   -1.3207    2.4897    0.0000 C   0  0
   -0.5310    1.3621    0.0000 C   0  0
   -2.0793    1.2241    0.0000 C   0  0
   -0.5103    2.7414    0.0000 N   0  0
   -2.0552    2.9310    0.0000 C   0  0
   -0.0138    2.0448    0.0000 C   0  0
   -0.5276    0.5069    0.0000 C   0  0
   -2.8103    1.6621    0.0000 C   0  0
   -0.5103    3.5931    0.0000 O   0  0
   -2.7966    2.5138    0.0000 C   0  0
    0.2069    0.0759    0.0000 C   0  0
    0.2345    4.0241    0.0000 C   0  0
    0.2000   -0.7000    0.0000 S   0  0
    0.8759    0.4690    0.0000 N   0  0
    0.2138   -1.5414    0.0000 C   0  0  2  0  0  0
    1.5448    0.8621    0.0000 O   0  0
   -0.4621   -1.9276    0.0000 O   0  0
    0.8828   -1.9310    0.0000 C   0  0  1  0  0  0
    2.2724    0.3172    0.0000 S   0  0
   -0.4621   -2.7069    0.0000 C   0  0  1  0  0  0
    0.8793   -2.7103    0.0000 C   0  0  2  0  0  0
    1.5517   -1.5483    0.0000 O   0  0
    2.9000    1.0276    0.0000 O   0  0
    1.6276   -0.3586    0.0000 O   0  0
    3.0310   -0.1586    0.0000 O   0  0
    0.2069   -3.0931    0.0000 C   0  0  2  0  0  0
   -1.1379   -3.1034    0.0000 C   0  0
    1.5483   -3.1000    0.0000 O   0  0
    0.2000   -3.8759    0.0000 O   0  0
   -1.8172   -2.7241    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 16 14  1  1
 15 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  6
 20 24  2  0
 20 25  2  0
 20 26  1  0
 21 27  1  0
 21 28  1  1
 22 29  1  1
 27 30  1  6
 28 31  1  0
  5  7  1  0
  9 11  1  0
 22 27  1  0
M  END
> <Source_Id>
5445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Neoglucobrassicin"

> <Canonical_Smiles>
COn1cc(C\C(=N/OS(=O)(=O)O)\S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3ccccc13

> <MMDid>
40566

> <Molecular_Formula>
C17H22N2O10S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.07159

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
   -0.0586   -0.4483    0.0000 C   0  0  2  0  0  0
   -0.0690    0.4034    0.0000 S   0  0
   -0.7414   -0.8414    0.0000 O   0  0
    0.6207   -0.8448    0.0000 C   0  0  1  0  0  0
   -0.0621    1.1862    0.0000 C   0  0
   -0.7414   -1.6241    0.0000 C   0  0  1  0  0  0
    0.6172   -1.6276    0.0000 C   0  0  2  0  0  0
    1.2966   -0.4552    0.0000 O   0  0
   -0.8069    1.6138    0.0000 C   0  0
    0.6138    1.5862    0.0000 N   0  0
   -0.0621   -2.0207    0.0000 C   0  0  2  0  0  0
   -1.4207   -2.0310    0.0000 C   0  0
    1.2931   -2.0276    0.0000 O   0  0
   -1.5517    1.1897    0.0000 C   0  0  2  0  0  0
    1.2897    1.9793    0.0000 O   0  0
   -0.0690   -2.8034    0.0000 O   0  0
   -2.1034   -1.6448    0.0000 O   0  0
   -2.3034    1.6207    0.0000 C   0  0
   -1.5483    0.3276    0.0000 O   0  0
    2.0276    1.4276    0.0000 S   0  0
   -3.0483    1.1897    0.0000 C   0  0
    2.6621    2.1483    0.0000 O   0  0
    1.3759    0.7483    0.0000 O   0  0
    2.7931    0.9483    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  1  1
 15 20  1  0
 18 21  2  0
 20 22  2  0
 20 23  2  0
 20 24  1  0
  7 11  1  0
M  END
> <Source_Id>
5446

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Progoitrin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)O)\C[C@@H](O)C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40567

> <Molecular_Formula>
C11H19NO10S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.045041

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.2793   -0.4483    0.0000 C   0  0  2  0  0  0
    0.2655    0.3966    0.0000 S   0  0
   -0.4000   -0.8379    0.0000 O   0  0
    0.9552   -0.8414    0.0000 C   0  0  1  0  0  0
    0.2724    1.1759    0.0000 C   0  0
   -0.4000   -1.6207    0.0000 C   0  0  1  0  0  0
    0.9517   -1.6241    0.0000 C   0  0  2  0  0  0
    1.6276   -0.4552    0.0000 O   0  0
   -0.4690    1.6000    0.0000 C   0  0
    0.9483    1.5724    0.0000 N   0  0
    0.2724   -2.0138    0.0000 C   0  0  2  0  0  0
   -1.0759   -2.0241    0.0000 C   0  0
    1.6241   -2.0207    0.0000 O   0  0
   -1.2103    1.1793    0.0000 C   0  0
    1.6207    1.9690    0.0000 O   0  0
    0.2655   -2.7931    0.0000 O   0  0
   -1.7586   -1.6379    0.0000 O   0  0
   -1.2069    0.3207    0.0000 C   0  0
   -1.9552    1.6035    0.0000 C   0  0
    2.3552    1.4172    0.0000 S   0  0
   -1.9483   -0.1103    0.0000 C   0  0
   -2.6966    1.1724    0.0000 C   0  0
    2.9862    2.1345    0.0000 O   0  0
    1.7000    0.7414    0.0000 O   0  0
    3.1138    0.9379    0.0000 O   0  0
   -2.6931    0.3138    0.0000 C   0  0
   -3.4310   -0.1138    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  6
  5  9  1  0
  5 10  2  0
  6 11  1  0
  6 12  1  1
  7 13  1  1
  9 14  1  0
 10 15  1  0
 11 16  1  6
 12 17  1  0
 14 18  1  0
 14 19  2  0
 15 20  1  0
 18 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  2  0
 20 25  1  0
 21 26  1  0
 26 27  1  0
  7 11  1  0
 22 26  2  0
M  END
> <Source_Id>
5447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sinalbin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N\OS(=O)(=O)O)\Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40568

> <Molecular_Formula>
C14H19NO10S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.045041

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   -0.2655   -0.3828    0.0000 C   0  0  2  0  0  0
   -0.9552   -0.7759    0.0000 O   0  0
    0.4138   -0.7793    0.0000 C   0  0  1  0  0  0
   -0.2793    0.4759    0.0000 S   0  0
   -0.9552   -1.5655    0.0000 C   0  0  1  0  0  0
    0.4103   -1.5690    0.0000 C   0  0  2  0  0  0
    1.0931   -0.3897    0.0000 O   0  0
   -0.2690    1.2586    0.0000 C   0  0
   -0.2690   -1.9621    0.0000 C   0  0  2  0  0  0
   -1.6379   -1.9724    0.0000 C   0  0
    1.0897   -1.9690    0.0000 O   0  0
    0.4069    1.6621    0.0000 N   0  0
   -1.0241    1.6897    0.0000 C   0  0
   -0.2793   -2.7517    0.0000 O   0  0
   -2.3241   -1.5828    0.0000 O   0  0
    1.0862    2.0621    0.0000 O   0  0
   -1.7724    1.2655    0.0000 C   0  0
    1.8276    1.5035    0.0000 S   0  0
   -2.5241    1.7035    0.0000 C   0  0
    2.4690    2.2276    0.0000 O   0  0
    1.1690    0.8207    0.0000 O   0  0
    2.5966    1.0207    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  3  6  1  0
  3  7  1  6
  4  8  1  0
  5  9  1  0
  5 10  1  1
  6 11  1  1
  8 12  2  0
  8 13  1  0
  9 14  1  6
 10 15  1  0
 12 16  1  0
 13 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
  6  9  1  0
M  END
> <Source_Id>
5448

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sinigrin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)O)\CC=C)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40569

> <Molecular_Formula>
C10H17NO9S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.034476

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
   -1.2414    1.3276    0.0000 C   0  0
   -1.2276    2.1828    0.0000 C   0  0
   -0.4345    1.0517    0.0000 C   0  0
   -1.9862    0.9138    0.0000 C   0  0
   -0.4138    2.4345    0.0000 N   0  0
   -1.9586    2.6172    0.0000 C   0  0
    0.0759    1.7345    0.0000 C   0  0
   -0.4345    0.2862    0.0000 C   0  0
   -2.7172    1.3517    0.0000 C   0  0
   -0.4138    3.2862    0.0000 S   0  0
   -2.7034    2.2034    0.0000 C   0  0
    0.2310   -0.1034    0.0000 C   0  0
   -0.4172    4.1414    0.0000 O   0  0
   -1.2724    3.2897    0.0000 O   0  0
    0.4414    3.2862    0.0000 O   0  0
    0.2241   -0.8759    0.0000 S   0  0
    0.9000    0.2931    0.0000 N   0  0
    0.2345   -1.7172    0.0000 C   0  0  2  0  0  0
    1.5690    0.6862    0.0000 O   0  0
   -0.4414   -2.1069    0.0000 O   0  0
    0.9069   -2.1103    0.0000 C   0  0  1  0  0  0
    2.2966    0.1379    0.0000 S   0  0
   -0.4414   -2.8828    0.0000 C   0  0  1  0  0  0
    0.9034   -2.8862    0.0000 C   0  0  2  0  0  0
    1.5759   -1.7241    0.0000 O   0  0
    2.9241    0.8483    0.0000 O   0  0
    1.6483   -0.5345    0.0000 O   0  0
    3.0552   -0.3379    0.0000 O   0  0
    0.2310   -3.2759    0.0000 C   0  0  2  0  0  0
   -1.1138   -3.2862    0.0000 C   0  0
    1.5724   -3.2828    0.0000 O   0  0
    0.2241   -4.0517    0.0000 O   0  0
   -1.7931   -2.9000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  2  0
  8 12  1  0
 10 13  2  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 12 17  2  0
 18 16  1  1
 17 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 21 25  1  6
 22 26  2  0
 22 27  2  0
 22 28  1  0
 23 29  1  0
 23 30  1  1
 24 31  1  1
 29 32  1  6
 30 33  1  0
  5  7  1  0
  9 11  1  0
 24 29  1  0
M  END
> <Source_Id>
5449

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(N-Sulfoindol-3-yl)methylglucosinolate"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](S\C(=N/OS(=O)(=O)O)\Cc2cn(c3ccccc23)S(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40570

> <Molecular_Formula>
C16H20N2O12S3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.017841

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
   -0.8931   -0.7448    0.0000 C   0  0
   -0.8897    0.0828    0.0000 C   0  0
   -1.6035   -1.1586    0.0000 C   0  0
   -0.1759   -1.1621    0.0000 C   0  0
   -0.1690    0.4966    0.0000 O   0  0
   -1.6035    0.5000    0.0000 C   0  0
   -2.3241   -0.7448    0.0000 C   0  0
   -1.6035   -1.9862    0.0000 O   0  0
    0.5414   -0.7517    0.0000 C   0  0
    0.5448    0.0793    0.0000 C   0  0
   -2.3241    0.0828    0.0000 C   0  0
   -3.0379   -1.1586    0.0000 O   0  0
    1.2552   -1.1655    0.0000 O   0  0
    1.2655    0.4931    0.0000 C   0  0
   -3.0448    0.5000    0.0000 O   0  0
    1.9793    0.0690    0.0000 C   0  0
    1.2655    1.3172    0.0000 C   0  0
    2.7000    0.4828    0.0000 C   0  0
    1.9862    1.7276    0.0000 C   0  0
    2.7034    1.3138    0.0000 C   0  0
    3.4241    1.7207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
  7 11  1  0
  9 10  1  0
 19 20  1  0
M  END
> <Source_Id>
5592

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Aurantinidin"

> <Canonical_Smiles>
OC1=Cc2c(O)c(O)c(O)cc2O=C1c3ccc(O)cc3

> <MMDid>
40571

> <Molecular_Formula>
C15H11O6

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
287.055565

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   -1.3552   -0.9345    0.0000 C   0  0
   -1.3517   -0.1069    0.0000 C   0  0
   -2.0690   -1.3517    0.0000 C   0  0
   -0.6379   -1.3552    0.0000 C   0  0
   -0.6310    0.3034    0.0000 O   0  0
   -2.0690    0.3069    0.0000 C   0  0
   -2.7862   -0.9345    0.0000 C   0  0
   -2.0655   -2.1828    0.0000 O   0  0
    0.0828   -0.9414    0.0000 C   0  0
    0.0862   -0.1138    0.0000 C   0  0
   -2.7862   -0.1069    0.0000 C   0  0
   -2.7793   -2.5966    0.0000 C   0  0
    0.7966   -1.3621    0.0000 O   0  0
    0.8069    0.2966    0.0000 C   0  0
   -3.5034    0.3069    0.0000 O   0  0
    1.5207   -0.1207    0.0000 C   0  0
    0.8069    1.1241    0.0000 C   0  0
    2.2414    0.2897    0.0000 C   0  0
    1.5276    1.5379    0.0000 C   0  0
    2.2448    1.1172    0.0000 C   0  0
    2.9517   -0.1276    0.0000 O   0  0
    1.5310    2.3655    0.0000 O   0  0
    2.9586    1.5310    0.0000 O   0  0
    3.6724    0.2828    0.0000 C   0  0
    0.8138    2.7828    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  6 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 14 16  2  0
 14 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
  7 11  1  0
  9 10  1  0
 19 20  1  0
M  END
> <Source_Id>
5612

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Capensinidin"

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=Oc3cc(O)cc(OC)c3C=C2O

> <MMDid>
40572

> <Molecular_Formula>
C18H17O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.09743

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
   -0.6448    0.7862    0.0000 C   0  0
   -0.6483   -0.0414    0.0000 C   0  0
    0.0759    1.2000    0.0000 C   0  0
   -1.3586    1.2069    0.0000 O   0  0
    0.0034   -0.4172    0.0000 O   0  0
   -1.3655   -0.4517    0.0000 C   0  0
    0.7931    0.7828    0.0000 C   0  0
    0.0759    2.0310    0.0000 C   0  0
   -2.0793    0.7931    0.0000 C   0  0
    0.7793   -0.8724    0.0000 C   0  0  2  0  0  0
   -2.0828   -0.0345    0.0000 C   0  0
    1.5138    1.1966    0.0000 C   0  0
    0.7966    2.4448    0.0000 C   0  0
   -2.7966    1.2103    0.0000 C   0  0
    0.7793   -1.6965    0.0000 O   0  0
    1.4966   -0.4586    0.0000 C   0  0  1  0  0  0
   -2.7966   -0.4483    0.0000 C   0  0
    1.5172    2.0276    0.0000 C   0  0
    2.2276    0.7828    0.0000 O   0  0
   -3.5138    0.7931    0.0000 C   0  0
    1.4966   -2.1103    0.0000 C   0  0  1  0  0  0
    2.2069   -0.8724    0.0000 C   0  0  2  0  0  0
    1.4966    0.3655    0.0000 O   0  0
   -3.5138   -0.0345    0.0000 C   0  0
   -2.7966   -1.2724    0.0000 O   0  0
    2.2310    2.4379    0.0000 O   0  0
   -4.2276    1.2034    0.0000 O   0  0
    2.2069   -1.6965    0.0000 C   0  0  2  0  0  0
    1.4966   -2.9345    0.0000 C   0  0
    2.9241   -0.4586    0.0000 O   0  0
    2.9241   -2.1069    0.0000 O   0  0
    0.7828   -3.3483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  1  6
 17 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 28 31  1  6
 29 32  1  0
  9 11  2  0
 13 18  1  0
 20 24  1  0
 22 28  1  0
M  END
> <Source_Id>
5621

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40573

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.10839

$$$$

  SciTegic01210911002D

 52 57  0  0  0  0            999 V2000
   -0.4483    2.1241    0.0000 C   0  0
   -0.4517    1.3276    0.0000 C   0  0
    0.2414    2.5069    0.0000 C   0  0
   -1.1276    2.5138    0.0000 O   0  0
    0.1690    0.8966    0.0000 O   0  0
   -1.1345    0.9276    0.0000 C   0  0
    0.2414    3.3000    0.0000 C   0  0
    0.9276    2.1138    0.0000 C   0  0
   -1.8138    2.1276    0.0000 C   0  0
    0.1724    0.1345    0.0000 C   0  0  1  0  0  0
   -1.8172    1.3345    0.0000 C   0  0
    0.9310    3.7000    0.0000 C   0  0
    1.6138    2.5035    0.0000 C   0  0
   -2.5069    2.5172    0.0000 C   0  0
    0.8517   -0.2586    0.0000 C   0  0  2  0  0  0
   -0.5138   -0.2586    0.0000 O   0  0
   -2.5069    0.9310    0.0000 C   0  0
    1.6172    3.2966    0.0000 C   0  0
    0.9345    4.4724    0.0000 O   0  0
   -3.1966    2.1276    0.0000 C   0  0
    1.5379    0.1345    0.0000 O   0  0
    0.8517   -1.0448    0.0000 C   0  0  2  0  0  0
   -0.5138   -1.0448    0.0000 C   0  0  1  0  0  0
   -3.1966    1.3345    0.0000 C   0  0
   -2.5069    0.1379    0.0000 O   0  0
    2.3034    3.6931    0.0000 O   0  0
   -3.8931    2.5172    0.0000 O   0  0
    2.3586    0.6310    0.0000 C   0  0  1  0  0  0
    0.1724   -1.4448    0.0000 C   0  0  2  0  0  0
    1.5345   -1.4448    0.0000 O   0  0
   -1.2000   -1.4448    0.0000 C   0  0
    2.3586    1.4207    0.0000 C   0  0  1  0  0  0
    3.0483    0.2414    0.0000 O   0  0
    0.1724   -2.2310    0.0000 O   0  0
   -1.1966   -2.2690    0.0000 O   0  0
    3.0483    1.8207    0.0000 C   0  0  2  0  0  0
    1.6759    1.8207    0.0000 O   0  0
    3.7310    0.6310    0.0000 C   0  0
   -1.1793   -3.2897    0.0000 C   0  0  2  0  0  0
    3.7310    1.4207    0.0000 C   0  0  1  0  0  0
    3.0483    2.6138    0.0000 O   0  0
   -1.8586   -3.6862    0.0000 O   0  0
   -0.4966   -3.6862    0.0000 C   0  0  1  0  0  0
    4.4172    1.8207    0.0000 O   0  0
   -1.8586   -4.4793    0.0000 C   0  0  1  0  0  0
   -0.4966   -4.4793    0.0000 C   0  0  2  0  0  0
    0.1828   -3.2931    0.0000 O   0  0
   -1.1793   -4.8724    0.0000 C   0  0  2  0  0  0
   -2.5379   -4.8724    0.0000 C   0  0
    0.1828   -4.8724    0.0000 O   0  0
   -1.1793   -5.6552    0.0000 O   0  0
   -3.2310   -4.4793    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 14 20  2  0
 15 21  1  6
 15 22  1  0
 16 23  1  0
 17 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 28 21  1  1
 22 29  1  0
 22 30  1  1
 23 31  1  1
 28 32  1  0
 28 33  1  0
 29 34  1  1
 31 35  1  0
 32 36  1  0
 32 37  1  6
 33 38  1  0
 39 35  1  1
 36 40  1  0
 36 41  1  1
 39 42  1  0
 39 43  1  0
 40 44  1  6
 42 45  1  0
 43 46  1  0
 43 47  1  6
 45 48  1  0
 45 49  1  1
 46 50  1  1
 48 51  1  6
 49 52  1  0
  9 11  2  0
 13 18  2  0
 20 24  1  0
 23 29  1  0
 38 40  1  0
 46 48  1  0
M  END
> <Source_Id>
5629

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40574

> <Molecular_Formula>
C32H39O20

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
743.203475

$$$$

  SciTegic01210911002D

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   -0.4759    0.6172    0.0000 C   0  0
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   -2.6000    1.8586    0.0000 C   0  0
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    1.0897   -1.1897    0.0000 O   0  0
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    2.3552    1.4172    0.0000 O   0  0
   -3.3103    1.4448    0.0000 C   0  0
   -3.3103    0.6207    0.0000 C   0  0
   -2.6000   -0.6069    0.0000 O   0  0
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   -0.3793   -0.2448    0.0000 C   0  0
   -1.8241   -1.0138    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
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  2  5  2  0
  2  6  1  0
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  4  9  1  0
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 11  6  1  1
  7 12  1  0
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  9 10  2  0
 13 18  1  0
 20 21  1  0
 24 29  1  0
 38 39  1  0
M  END
> <Source_Id>
5637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-rutinoside"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
40575

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210911002D

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   -2.3621    0.3379    0.0000 C   0  0
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 11  6  1  1
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 26 18  1  1
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 29 21  1  1
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  9 10  2  0
 13 19  2  0
 20 22  1  0
 24 30  1  0
 40 45  1  0
 43 48  1  0
M  END
> <Source_Id>
5646

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3,5,3'-tri-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c5ccc(O)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40576

> <Molecular_Formula>
C33H41O21

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.21404

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
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  2  5  1  0
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  5 10  2  0
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 12  7  1  1
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 34 41  1  0
 38 42  1  6
 39 43  1  0
  8 11  1  0
  9 10  1  0
 22 28  1  0
 27 34  1  0
 32 38  1  0
M  END
> <Source_Id>
5655

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40577

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.161215

$$$$

  SciTegic01210911002D

 55 60  0  0  0  0            999 V2000
   -0.9448    0.1138    0.0000 C   0  0
   -0.9483   -0.7069    0.0000 C   0  0
   -0.2276    0.5241    0.0000 C   0  0
   -1.6517    0.5276    0.0000 O   0  0
   -1.6586   -1.1138    0.0000 C   0  0
   -0.2517   -1.2345    0.0000 O   0  0
    0.4793    0.1069    0.0000 C   0  0
   -0.2276    1.3414    0.0000 C   0  0
   -2.3655    0.1207    0.0000 C   0  0
   -2.3690   -0.7000    0.0000 C   0  0
   -0.2241   -2.0552    0.0000 C   0  0  2  0  0  0
    1.1897    0.5138    0.0000 C   0  0
    0.4862    1.7483    0.0000 C   0  0
   -3.0724    0.5310    0.0000 C   0  0
   -3.0724   -1.1103    0.0000 C   0  0
   -0.9241   -2.4897    0.0000 O   0  0
    0.5000   -2.4414    0.0000 C   0  0  1  0  0  0
    1.1931    1.3345    0.0000 C   0  0
    1.9000    0.1000    0.0000 O   0  0
    0.4862    2.5655    0.0000 O   0  0
   -3.7862    0.1207    0.0000 C   0  0
   -3.7862   -0.7000    0.0000 C   0  0
   -3.0724   -1.9310    0.0000 O   0  0
   -0.8966   -3.3103    0.0000 C   0  0  1  0  0  0
    0.5276   -3.2621    0.0000 C   0  0  2  0  0  0
    1.1966   -2.0103    0.0000 O   0  0
    1.9069    1.7414    0.0000 O   0  0
    2.7793   -0.3862    0.0000 C   0  0  2  0  0  0
   -0.3276    3.1069    0.0000 C   0  0  2  0  0  0
   -4.4966    0.5310    0.0000 O   0  0
   -0.1759   -3.6966    0.0000 C   0  0  2  0  0  0
   -1.5931   -3.7448    0.0000 C   0  0
    1.2517   -3.6517    0.0000 O   0  0
    2.7966   -1.2034    0.0000 O   0  0
    3.4828    0.0414    0.0000 C   0  0  1  0  0  0
   -0.3276    3.9276    0.0000 O   0  0
   -1.0345    2.6931    0.0000 C   0  0  1  0  0  0
   -0.1483   -4.5172    0.0000 O   0  0
   -2.3172   -3.3552    0.0000 O   0  0
    3.5138   -1.6000    0.0000 C   0  0  1  0  0  0
    4.2000   -0.3586    0.0000 C   0  0  2  0  0  0
    3.4690    0.8621    0.0000 O   0  0
   -1.0345    4.3310    0.0000 C   0  0  1  0  0  0
   -1.7517    3.1069    0.0000 C   0  0  2  0  0  0
   -1.0345    1.8724    0.0000 O   0  0
    4.2138   -1.1793    0.0000 C   0  0  2  0  0  0
    3.5276   -2.4241    0.0000 C   0  0
    4.9034    0.0621    0.0000 O   0  0
   -1.7517    3.9276    0.0000 C   0  0  2  0  0  0
   -1.0345    5.1517    0.0000 C   0  0
   -2.4621    2.6931    0.0000 O   0  0
    4.9310   -1.5793    0.0000 O   0  0
    2.8241   -2.8448    0.0000 O   0  0
   -2.4621    4.3379    0.0000 O   0  0
   -0.3241    5.5655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  2  0
 15 23  1  0
 16 24  1  0
 17 25  1  0
 17 26  1  6
 18 27  1  0
 28 19  1  1
 29 20  1  1
 21 30  1  0
 24 31  1  0
 24 32  1  1
 25 33  1  1
 28 34  1  0
 28 35  1  0
 29 36  1  0
 29 37  1  0
 31 38  1  6
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  1  6
 36 43  1  0
 37 44  1  0
 37 45  1  6
 40 46  1  0
 40 47  1  1
 41 48  1  1
 43 49  1  0
 43 50  1  1
 44 51  1  1
 46 52  1  6
 47 53  1  0
 49 54  1  6
 50 55  1  0
  9 10  2  0
 13 18  1  0
 21 22  1  0
 25 31  1  0
 41 46  1  0
 44 49  1  0
M  END
> <Source_Id>
5656

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3,3',5'-tri-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40578

> <Molecular_Formula>
C33H41O22

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.208955

$$$$

  SciTegic01210911002D

 79 86  0  0  0  0            999 V2000
    1.5138   -0.6759    0.0000 C   0  0
    1.5103   -1.3517    0.0000 C   0  0
    2.1000   -0.3379    0.0000 C   0  0
    0.9310   -0.3310    0.0000 O   0  0
    0.9241   -1.6828    0.0000 C   0  0
    2.0931   -1.6931    0.0000 O   0  0
    2.1034    0.3345    0.0000 C   0  0
    2.6828   -0.6828    0.0000 C   0  0
    0.3414   -0.6655    0.0000 C   0  0
    0.3379   -1.3414    0.0000 C   0  0
    2.7724   -2.1000    0.0000 C   0  0  2  0  0  0
    2.6897    0.6724    0.0000 C   0  0
    3.2724   -0.3448    0.0000 C   0  0
   -0.2414   -0.3276    0.0000 C   0  0
   -0.2414   -1.6793    0.0000 C   0  0
    2.7724   -2.7793    0.0000 O   0  0
    3.3586   -1.7552    0.0000 C   0  0  1  0  0  0
    2.6966    1.3759    0.0000 O   0  0
    3.2759    0.3310    0.0000 C   0  0
    3.8586   -0.6862    0.0000 O   0  0
   -0.8276   -0.6655    0.0000 C   0  0
   -0.2379   -2.3448    0.0000 O   0  0
   -0.8276   -1.3414    0.0000 C   0  0
    3.3586   -3.1138    0.0000 C   0  0  1  0  0  0
    3.9448   -2.1000    0.0000 C   0  0  2  0  0  0
    3.3621   -1.0793    0.0000 O   0  0
    2.0793    1.6793    0.0000 C   0  0  2  0  0  0
    3.8621    0.6655    0.0000 O   0  0
   -1.4172   -0.3276    0.0000 O   0  0
   -0.8276   -2.7000    0.0000 C   0  0  2  0  0  0
    3.9448   -2.7793    0.0000 C   0  0  2  0  0  0
    3.3621   -3.7897    0.0000 C   0  0
    4.5345   -1.7552    0.0000 O   0  0
    2.0793    2.3552    0.0000 O   0  0
    1.4966    1.3414    0.0000 C   0  0  1  0  0  0
   -1.4103   -2.3586    0.0000 O   0  0
   -0.8276   -3.3759    0.0000 C   0  0  1  0  0  0
    4.5345   -3.1138    0.0000 O   0  0
    2.7759   -4.1310    0.0000 O   0  0
    1.4966    2.6931    0.0000 C   0  0  1  0  0  0
    0.9069    1.6793    0.0000 C   0  0  2  0  0  0
    1.4966    0.6655    0.0000 O   0  0
   -2.0000   -2.7000    0.0000 C   0  0  1  0  0  0
   -1.4103   -3.7138    0.0000 C   0  0  2  0  0  0
   -0.2414   -3.7138    0.0000 O   0  0
    0.9069    2.3552    0.0000 C   0  0  2  0  0  0
    1.4966    3.3724    0.0000 C   0  0
    0.3207    1.3414    0.0000 O   0  0
   -2.0000   -3.3759    0.0000 C   0  0  2  0  0  0
   -2.5828   -2.3552    0.0000 C   0  0
   -1.4103   -4.3897    0.0000 O   0  0
    0.3207    2.6931    0.0000 O   0  0
    0.9069    3.7103    0.0000 O   0  0
   -2.5828   -3.7138    0.0000 O   0  0
   -2.5828   -1.6793    0.0000 O   0  0
    0.9069    4.3828    0.0000 C   0  0
   -2.6000   -1.0759    0.0000 C   0  0
    0.3207    4.7207    0.0000 C   0  0
    1.4966    4.7207    0.0000 O   0  0
   -3.1828   -0.7414    0.0000 C   0  0
   -2.0103   -0.7414    0.0000 O   0  0
   -0.2621    4.3793    0.0000 C   0  0
   -3.7690   -1.0759    0.0000 C   0  0
   -0.8483    4.7138    0.0000 C   0  0
   -4.3552   -0.7414    0.0000 C   0  0
   -1.4310    4.3793    0.0000 C   0  0
   -0.8483    5.4000    0.0000 C   0  0
   -4.9414   -1.0793    0.0000 C   0  0
   -4.3517   -0.0655    0.0000 C   0  0
   -2.0172    4.7138    0.0000 C   0  0
   -1.4310    5.7379    0.0000 C   0  0
   -5.5241   -0.7414    0.0000 C   0  0
   -4.9414    0.2724    0.0000 C   0  0
   -2.0172    5.4000    0.0000 C   0  0
   -2.6034    4.3793    0.0000 O   0  0
   -5.5241   -0.0655    0.0000 C   0  0
   -6.1069   -1.0793    0.0000 O   0  0
   -2.6034    5.7379    0.0000 O   0  0
   -6.1069    0.2724    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  2  0
 15 22  1  0
 15 23  2  0
 16 24  1  0
 17 25  1  0
 17 26  1  6
 27 18  1  1
 19 28  1  0
 21 29  1  0
 30 22  1  1
 24 31  1  0
 24 32  1  1
 25 33  1  1
 27 34  1  0
 27 35  1  0
 30 36  1  0
 30 37  1  0
 31 38  1  6
 32 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  1  6
 36 43  1  0
 37 44  1  0
 37 45  1  6
 40 46  1  0
 40 47  1  1
 41 48  1  1
 43 49  1  0
 43 50  1  1
 44 51  1  1
 46 52  1  6
 47 53  1  0
 49 54  1  6
 50 55  1  0
 53 56  1  0
 55 57  1  0
 56 58  1  0
 56 59  2  0
 57 60  1  0
 57 61  2  0
 58 62  2  0
 60 63  2  0
 62 64  1  0
 63 65  1  0
 64 66  2  0
 64 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 67 71  2  0
 68 72  2  0
 69 73  1  0
 70 74  2  0
 70 75  1  0
 72 76  1  0
 72 77  1  0
 74 78  1  0
 76 79  1  0
  9 10  2  0
 13 19  2  0
 21 23  1  0
 25 31  1  0
 41 46  1  0
 44 49  1  0
 71 74  1  0
 73 76  2  0
M  END
> <Source_Id>
5657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Gentiodelphin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6cc(O)c(O)c(O[C@@H]7O[C@H](COC(=O)\C=C\c8ccc(O)c(O)c8)[C@@H](O)[C@H](O)[C@H]7O)c6)[C@H](O)[C@@H
](O)[C@@H]1O

> <MMDid>
40579

> <Molecular_Formula>
C51H53O28

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
0

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1113.272345

$$$$

  SciTegic01210911002D

124135  0  0  0  0            999 V2000
   -1.4172    2.2172    0.0000 C   0  0
   -1.4172    2.7828    0.0000 C   0  0
   -1.9138    1.9379    0.0000 C   0  0
   -0.9448    1.9310    0.0000 O   0  0
   -0.9241    3.0690    0.0000 C   0  0
   -1.9069    3.0724    0.0000 O   0  0
   -2.4035    2.2172    0.0000 C   0  0
   -0.9379    1.3517    0.0000 C   0  0  1  0  0  0
   -0.4345    2.7828    0.0000 C   0  0
   -0.9241    3.6379    0.0000 C   0  0
   -2.3966    2.7897    0.0000 C   0  0
   -2.8897    1.9379    0.0000 C   0  0
   -0.4552    1.0655    0.0000 C   0  0  2  0  0  0
   -1.4345    1.0862    0.0000 O   0  0
    0.0621    3.0655    0.0000 C   0  0
   -0.4345    3.9172    0.0000 C   0  0
   -2.8897    3.0759    0.0000 C   0  0
   -2.8897    1.3759    0.0000 O   0  0
   -3.3862    2.2172    0.0000 C   0  0
    0.0517    1.3862    0.0000 O   0  0
   -0.4690    0.5000    0.0000 C   0  0  2  0  0  0
   -1.4483    0.5207    0.0000 C   0  0  1  0  0  0
    0.0621    3.6345    0.0000 C   0  0
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   -3.3862    2.7897    0.0000 C   0  0
   -3.4552    1.0690    0.0000 C   0  0  2  0  0  0
    0.5241    1.0552    0.0000 C   0  0  1  0  0  0
   -0.9621    0.2276    0.0000 C   0  0  1  0  0  0
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   -1.9414    0.2483    0.0000 C   0  0
    0.5552    3.9172    0.0000 O   0  0
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   -3.8759    3.0724    0.0000 O   0  0
   -3.9414    1.3483    0.0000 O   0  0
   -3.4552    0.5034    0.0000 C   0  0  1  0  0  0
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   -0.9759   -0.3379    0.0000 O   0  0
   -1.9552   -0.3172    0.0000 O   0  0
   -4.4310    1.0690    0.0000 C   0  0  1  0  0  0
   -3.9414    0.2207    0.0000 C   0  0  2  0  0  0
   -2.9690    0.2207    0.0000 O   0  0
    1.5035    1.0552    0.0000 C   0  0  2  0  0  0
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    1.0172    0.2034    0.0000 C   0  0  1  0  0  0
   -2.4483   -0.5897    0.0000 C   0  0
   -4.4310    0.5034    0.0000 C   0  0  2  0  0  0
   -4.9207    1.3517    0.0000 C   0  0
   -3.9414   -0.3379    0.0000 O   0  0
    1.5103    0.4897    0.0000 C   0  0  1  0  0  0
    1.9966    1.3379    0.0000 O   0  0
    1.5103    2.1862    0.0000 C   0  0
    1.0172   -0.3621    0.0000 C   0  0
   -2.4621   -1.1552    0.0000 C   0  0
   -2.9345   -0.2966    0.0000 O   0  0
   -4.9207    0.2172    0.0000 O   0  0
   -5.4138    1.0690    0.0000 O   0  0
    1.9966    0.2034    0.0000 O   0  0
    1.9966    1.8966    0.0000 C   0  0
    1.5035    2.7483    0.0000 O   0  0
    0.5241   -0.6379    0.0000 O   0  0
   -2.9586   -1.4241    0.0000 C   0  0
    2.4862    2.1862    0.0000 C   0  0
   -2.9690   -1.9897    0.0000 C   0  0
    2.9759    1.8966    0.0000 C   0  0
   -3.4690   -2.2586    0.0000 C   0  0
   -2.4862   -2.2793    0.0000 C   0  0
    3.4621    2.1862    0.0000 C   0  0
    2.9759    1.3345    0.0000 C   0  0
   -3.4793   -2.8241    0.0000 C   0  0
   -2.4966   -2.8448    0.0000 C   0  0
    3.9517    1.8966    0.0000 C   0  0
    3.4621    1.0552    0.0000 C   0  0
   -2.9966   -3.1138    0.0000 C   0  0
   -3.9759   -3.0966    0.0000 O   0  0
    4.4586    2.2138    0.0000 O   0  0
    3.9517    1.3345    0.0000 C   0  0
   -3.0069   -3.6828    0.0000 O   0  0
    4.9034    2.5759    0.0000 C   0  0  2  0  0  0
    4.4414    1.0552    0.0000 O   0  0
   -2.4069   -4.0172    0.0000 C   0  0  1  0  0  0
    5.3931    2.2862    0.0000 O   0  0
    4.9103    3.1345    0.0000 C   0  0  1  0  0  0
   -1.9172   -3.7448    0.0000 C   0  0  1  0  0  0
   -2.4172   -4.5828    0.0000 O   0  0
    5.8759    2.5690    0.0000 C   0  0  1  0  0  0
    5.3965    3.4172    0.0000 C   0  0  2  0  0  0
    4.4172    3.4172    0.0000 O   0  0
   -1.4276   -4.0276    0.0000 C   0  0  2  0  0  0
   -1.9138   -3.1793    0.0000 O   0  0
   -1.9241   -4.8759    0.0000 C   0  0  1  0  0  0
    5.8862    3.1345    0.0000 C   0  0  2  0  0  0
    6.3724    2.2828    0.0000 C   0  0
    5.4000    3.9828    0.0000 O   0  0
   -1.4379   -4.5931    0.0000 C   0  0  1  0  0  0
   -0.9414   -3.7517    0.0000 O   0  0
   -1.4172   -2.9000    0.0000 C   0  0
   -1.9345   -5.4345    0.0000 C   0  0
    6.3759    3.4138    0.0000 O   0  0
    6.8621    2.5586    0.0000 O   0  0
   -0.9517   -4.8793    0.0000 O   0  0
   -0.9345   -3.1862    0.0000 C   0  0
   -1.4138   -2.3345    0.0000 O   0  0
   -2.4276   -5.7138    0.0000 O   0  0
   -0.4448   -2.9035    0.0000 C   0  0
    0.0414   -3.1862    0.0000 C   0  0
    0.5310   -2.9035    0.0000 C   0  0
    0.0414   -3.7517    0.0000 C   0  0
    1.0172   -3.1862    0.0000 C   0  0
    0.5310   -4.0345    0.0000 C   0  0
    1.5448   -2.8690    0.0000 O   0  0
    1.0172   -3.7517    0.0000 C   0  0
    2.0483   -2.5172    0.0000 C   0  0  2  0  0  0
    1.5103   -4.0345    0.0000 O   0  0
    2.5448   -2.7862    0.0000 O   0  0
    2.0310   -1.9552    0.0000 C   0  0  1  0  0  0
    3.0276   -2.4897    0.0000 C   0  0  1  0  0  0
    2.5138   -1.6586    0.0000 C   0  0  2  0  0  0
    1.5345   -1.6862    0.0000 O   0  0
    3.0103   -1.9276    0.0000 C   0  0  2  0  0  0
    3.5207   -2.7586    0.0000 C   0  0
    2.5138   -1.0414    0.0000 O   0  0
    3.4931   -1.6276    0.0000 O   0  0
    4.0034   -2.4586    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  8  4  1  1
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  1  0
 12 19  2  0
 13 20  1  6
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 17 25  2  0
 26 18  1  1
 27 20  1  1
 21 28  1  0
 21 29  1  1
 22 30  1  1
 23 31  1  0
 24 32  1  0
 25 33  1  0
 26 34  1  0
 26 35  1  0
 27 36  1  0
 27 37  1  0
 28 38  1  6
 30 39  1  0
 34 40  1  0
 35 41  1  0
 35 42  1  6
 36 43  1  0
 36 44  1  6
 37 45  1  0
 39 46  1  0
 40 47  1  0
 40 48  1  1
 41 49  1  1
 43 50  1  0
 43 51  1  1
 44 52  1  0
 45 53  1  1
 46 54  1  0
 46 55  2  0
 47 56  1  6
 48 57  1  0
 50 58  1  6
 52 59  1  0
 52 60  2  0
 53 61  1  0
 54 62  2  0
 59 63  2  0
 62 64  1  0
 63 65  1  0
 64 66  2  0
 64 67  1  0
 65 68  1  0
 65 69  2  0
 66 70  1  0
 67 71  2  0
 68 72  2  0
 69 73  1  0
 70 74  2  0
 70 75  1  0
 72 76  1  0
 72 77  1  0
 74 78  1  0
 79 76  1  1
 77 80  1  0
 81 78  1  1
 79 82  1  0
 79 83  1  0
 81 84  1  0
 81 85  1  0
 82 86  1  0
 83 87  1  0
 83 88  1  6
 84 89  1  0
 84 90  1  6
 85 91  1  0
 86 92  1  0
 86 93  1  1
 87 94  1  1
 89 95  1  0
 89 96  1  1
 90 97  1  0
 91 98  1  1
 92 99  1  6
 93100  1  0
 95101  1  6
 97102  1  0
 97103  2  0
 98104  1  0
102105  2  0
105106  1  0
106107  1  0
106108  2  0
107109  2  0
108110  1  0
109111  1  0
109112  1  0
113111  1  1
112114  1  0
113115  1  0
113116  1  0
115117  1  0
116118  1  0
116119  1  6
117120  1  0
117121  1  1
118122  1  1
120123  1  6
121124  1  0
  7 11  2  0
 16 23  1  0
 19 25  1  0
 22 28  1  0
 41 47  1  0
 45 50  1  0
 71 74  1  0
 73 77  2  0
 87 92  1  0
 91 95  1  0
110112  2  0
118120  1  0
M  END
> <Source_Id>
5658

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heavenly blue anthocyanin"

> <Canonical_Smiles>
COc1cc(ccc1O)C2=Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7OC(=O)\C=C\c8ccc(O)c(O[C@@H]9O[C@H](CO)[C@@H](O)[C
@H](O)[C@H]9O)c8)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10OC(=O)\C=C\c%11ccc(O)c(O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)c%11

> <MMDid>
40580

> <Molecular_Formula>
C79H91O45

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
79

> <N_Count>
0

> <O_Count>
45

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1759.48325

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   -1.2931   -0.2172    0.0000 C   0  0
   -1.3000   -1.0414    0.0000 C   0  0
   -0.5759    0.2000    0.0000 O   0  0
   -2.0035    0.2034    0.0000 C   0  0
   -0.5828   -1.4586    0.0000 C   0  0
   -2.0172   -1.4483    0.0000 C   0  0
    0.1414   -0.2207    0.0000 C   0  0
   -2.7207   -0.2034    0.0000 C   0  0
    0.1379   -1.0483    0.0000 C   0  0
   -2.7310   -1.0276    0.0000 C   0  0
   -2.0241   -2.2724    0.0000 O   0  0
    0.8621    0.1931    0.0000 C   0  0
   -3.4345    0.2138    0.0000 O   0  0
    0.8517   -1.4655    0.0000 O   0  0
    1.5793   -0.2241    0.0000 C   0  0
    0.8621    1.0241    0.0000 C   0  0
   -4.1517   -0.1897    0.0000 C   0  0
    2.3000    0.1897    0.0000 C   0  0
    1.5828    1.4379    0.0000 C   0  0
    2.3000    1.0207    0.0000 C   0  0
    3.0138   -0.2241    0.0000 O   0  0
    1.5862    2.2621    0.0000 O   0  0
    3.0172    1.4310    0.0000 O   0  0
    3.7276    0.1862    0.0000 C   0  0
    0.8724    2.6759    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  END
> <Source_Id>
5659

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hirsutidin"

> <Canonical_Smiles>
COc1cc(O)c2C=C(O)C(=Oc2c1)c3cc(OC)c(O)c(OC)c3

> <MMDid>
40581

> <Molecular_Formula>
C18H17O7

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.09743

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
   -1.0345    0.1000    0.0000 C   0  0
   -1.0552   -0.7241    0.0000 C   0  0
   -0.3103    0.4966    0.0000 O   0  0
   -1.7483    0.5310    0.0000 C   0  0
   -0.3517   -1.1517    0.0000 C   0  0
   -1.7793   -1.1241    0.0000 C   0  0
    0.3897    0.0655    0.0000 C   0  0
   -2.4724    0.1310    0.0000 C   0  0
    0.3690   -0.7586    0.0000 C   0  0
   -2.4897   -0.7000    0.0000 C   0  0
   -1.7931   -1.9552    0.0000 O   0  0
    1.1172    0.4655    0.0000 C   0  0
   -3.1828    0.5621    0.0000 O   0  0
    1.0759   -1.1897    0.0000 O   0  0
   -3.2138   -1.1000    0.0000 O   0  0
    1.8207    0.0310    0.0000 C   0  0
    1.1345    1.2931    0.0000 C   0  0
    2.5483    0.4310    0.0000 C   0  0
    1.8621    1.6897    0.0000 C   0  0
    2.5690    1.2586    0.0000 C   0  0
    3.2586   -0.0034    0.0000 O   0  0
    3.2966    1.6517    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 12 16  2  0
 12 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  END
> <Source_Id>
5661

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Hydroxycyanidin"

> <Canonical_Smiles>
OC1=Cc2c(O)c(O)c(O)cc2O=C1c3ccc(O)c(O)c3

> <MMDid>
40582

> <Molecular_Formula>
C15H11O7

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.05048

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
   -0.6862    0.8172    0.0000 C   0  0
   -0.6862   -0.0103    0.0000 C   0  0
    0.0276    1.2310    0.0000 C   0  0
   -1.4000    1.2310    0.0000 O   0  0
    0.1448   -0.5000    0.0000 O   0  0
   -1.4000   -0.4172    0.0000 C   0  0
    0.7414    0.8172    0.0000 C   0  0
    0.0241    2.0586    0.0000 C   0  0
   -2.1172    0.8172    0.0000 C   0  0
    0.8552   -0.9172    0.0000 C   0  0  2  0  0  0
   -2.1172   -0.0103    0.0000 C   0  0
    1.4552    1.2310    0.0000 C   0  0
    0.7414    2.4690    0.0000 C   0  0
   -2.8310    1.2310    0.0000 C   0  0
    0.8517   -1.7379    0.0000 O   0  0
    1.5655   -0.5069    0.0000 C   0  0  1  0  0  0
   -2.8310   -0.4207    0.0000 C   0  0
    1.4552    2.0586    0.0000 C   0  0
    2.1724    0.8207    0.0000 O   0  0
   -3.5448    0.8172    0.0000 C   0  0
    1.5586   -2.1483    0.0000 C   0  0  1  0  0  0
    2.2759   -0.9241    0.0000 C   0  0  2  0  0  0
    1.5724    0.3138    0.0000 O   0  0
   -3.5448   -0.0103    0.0000 C   0  0
   -2.8310   -1.2414    0.0000 O   0  0
    2.1690    2.4690    0.0000 O   0  0
   -4.2586    1.2276    0.0000 O   0  0
    2.2690   -1.7448    0.0000 C   0  0  1  0  0  0
    1.5517   -2.9690    0.0000 C   0  0
    2.9931   -0.5172    0.0000 O   0  0
    2.9828   -2.1586    0.0000 O   0  0
    0.8414   -3.3759    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  1  0
 16 23  1  6
 17 24  2  0
 17 25  1  0
 18 26  1  0
 20 27  1  0
 21 28  1  0
 21 29  1  1
 22 30  1  1
 28 31  1  1
 29 32  1  0
  9 11  2  0
 13 18  1  0
 20 24  1  0
 22 28  1  0
M  END
> <Source_Id>
5662

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-galactoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
40583

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.10839

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
   -1.1483   -0.8724    0.0000 C   0  0
   -1.1483   -0.0414    0.0000 C   0  0
   -0.4276   -1.2828    0.0000 C   0  0
   -1.8655   -1.2828    0.0000 C   0  0
   -0.4276    0.3759    0.0000 O   0  0
   -1.8655    0.3759    0.0000 C   0  0
    0.2862   -0.8724    0.0000 C   0  0
   -2.5862   -0.8724    0.0000 C   0  0
   -1.8655   -2.1138    0.0000 O   0  0
    0.2862   -0.0414    0.0000 C   0  0
   -2.5862   -0.0414    0.0000 C   0  0
    1.0035    0.3759    0.0000 C   0  0
   -3.3034    0.3759    0.0000 O   0  0
    1.7207   -0.0448    0.0000 C   0  0
    1.0035    1.2034    0.0000 C   0  0
    2.4414    0.3724    0.0000 C   0  0
    1.7207    1.6138    0.0000 C   0  0
    2.4414    1.2000    0.0000 C   0  0
    3.1586   -0.0448    0.0000 O   0  0
    3.1586    1.6138    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 12 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
  7 10  1  0
  8 11  1  0
 17 18  1  0
M  END
> <Source_Id>
5667

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Luteolinidin"

> <Canonical_Smiles>
Oc1cc(O)c2C=CC(=Oc2c1)c3ccc(O)c(O)c3

> <MMDid>
40584

> <Molecular_Formula>
C15H11O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
271.06065

$$$$

  SciTegic01210911002D

 61 66  0  0  0  0            999 V2000
   -0.0069    1.4138    0.0000 C   0  0
   -0.0069    0.8000    0.0000 C   0  0
    0.5207    1.7172    0.0000 C   0  0
   -0.5345    1.7172    0.0000 O   0  0
   -0.5345    0.5000    0.0000 C   0  0
    0.5379    0.4897    0.0000 O   0  0
    1.0552    1.4138    0.0000 C   0  0
    0.5207    2.3276    0.0000 C   0  0
   -1.0621    1.4138    0.0000 C   0  0
   -1.0621    0.8000    0.0000 C   0  0
    1.1586    0.1172    0.0000 C   0  0  2  0  0  0
    1.5828    1.7172    0.0000 C   0  0
    1.0517    2.6379    0.0000 C   0  0
   -1.5897    1.7172    0.0000 C   0  0
   -1.5897    0.5000    0.0000 C   0  0
    1.1483   -0.4897    0.0000 O   0  0
    1.6897    0.4138    0.0000 C   0  0  1  0  0  0
    1.5828    2.3345    0.0000 C   0  0
    2.1103    1.4172    0.0000 O   0  0
    1.0517    3.2379    0.0000 O   0  0
   -2.1172    1.4138    0.0000 C   0  0
   -1.5897   -0.1103    0.0000 O   0  0
   -2.1172    0.8000    0.0000 C   0  0
    1.6690   -0.8000    0.0000 C   0  0  1  0  0  0
    2.2103    0.1069    0.0000 C   0  0  2  0  0  0
    1.6965    1.0207    0.0000 O   0  0
    2.1069    2.6379    0.0000 O   0  0
   -2.6414    1.7172    0.0000 O   0  0
   -2.1862   -0.4862    0.0000 C   0  0  2  0  0  0
    2.2034   -0.5034    0.0000 C   0  0  2  0  0  0
    1.6621   -1.4069    0.0000 C   0  0
    2.7414    0.4000    0.0000 O   0  0
   -2.7172   -0.2000    0.0000 O   0  0
   -2.1621   -1.0931    0.0000 C   0  0  1  0  0  0
    2.7207   -0.8172    0.0000 O   0  0
    2.1655   -1.7138    0.0000 O   0  0
   -3.2345   -0.5241    0.0000 C   0  0  1  0  0  0
   -2.6759   -1.4138    0.0000 C   0  0  2  0  0  0
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   -3.2138   -1.1276    0.0000 C   0  0  2  0  0  0
   -3.7759   -0.2345    0.0000 C   0  0
   -2.6552   -2.0172    0.0000 O   0  0
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   -3.7276   -1.4483    0.0000 O   0  0
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   -5.3586   -0.5414    0.0000 C   0  0
   -4.8310    0.3724    0.0000 O   0  0
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   -5.8862   -0.2345    0.0000 C   0  0
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   -5.8862    0.3724    0.0000 O   0  0
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 13 18  1  0
 21 23  1  0
 25 30  1  0
 38 41  1  0
 57 60  1  0
M  END
> <Source_Id>
5668

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malonylawobanin"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6cc(O)c(O)c(O)c6)[C@@H]1O

> <MMDid>
40585

> <Molecular_Formula>
C39H39O22

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
859.193305

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.6897    0.1897    0.0000 C   0  0
   -0.0310   -0.2207    0.0000 C   0  0
    1.4034   -0.2276    0.0000 C   0  0
    0.6897    1.0138    0.0000 C   0  0
   -0.7483    0.1931    0.0000 O   0  0
   -0.0345   -1.0517    0.0000 C   0  0
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   -1.4690   -0.2138    0.0000 C   0  0
   -0.7552   -1.4655    0.0000 C   0  0
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   -1.4724   -1.0448    0.0000 C   0  0
   -2.1828    0.1966    0.0000 C   0  0
    2.8448    1.4241    0.0000 O   0  0
    3.5586    0.1724    0.0000 C   0  0
    0.6966    2.6724    0.0000 C   0  0
   -2.1828   -1.4621    0.0000 C   0  0
   -2.9000   -0.2138    0.0000 C   0  0
   -2.9000   -1.0448    0.0000 C   0  0
   -2.1828   -2.2897    0.0000 O   0  0
   -3.6207    0.1966    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
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 20 22  2  0
 20 23  1  0
 21 24  1  0
  8 12  1  0
 10 15  1  0
 21 22  1  0
M  END
> <Source_Id>
5731

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malvidin"

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=Oc3cc(O)cc(O)c3C=C2O

> <MMDid>
40586

> <Molecular_Formula>
C17H15O7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.08178

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.3552    1.2069    0.0000 C   0  0
    0.3483    0.3759    0.0000 C   0  0
    1.0690    1.6138    0.0000 C   0  0
   -0.3621    1.6241    0.0000 O   0  0
   -0.3690   -0.0310    0.0000 C   0  0
    1.0621   -0.0379    0.0000 O   0  0
    1.7793    1.1966    0.0000 C   0  0
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   -1.0828    1.2172    0.0000 C   0  0
   -1.0862    0.3862    0.0000 C   0  0
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    2.4966    1.6069    0.0000 C   0  0
    1.7862    2.8483    0.0000 C   0  0
   -1.8000    1.6276    0.0000 C   0  0
   -1.8000   -0.0310    0.0000 C   0  0
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    2.6103   -0.1655    0.0000 C   0  0  1  0  0  0
    2.5000    2.4310    0.0000 C   0  0
    3.2069    1.1897    0.0000 O   0  0
    1.7931    3.6724    0.0000 O   0  0
   -2.5207    1.2172    0.0000 C   0  0
   -1.8000   -0.8379    0.0000 O   0  0
   -2.5207    0.3828    0.0000 C   0  0
    2.6000   -1.8138    0.0000 C   0  0  1  0  0  0
    3.3207   -0.5828    0.0000 C   0  0  2  0  0  0
    2.6138    0.6586    0.0000 O   0  0
    3.2172    2.8379    0.0000 O   0  0
    3.9241    1.5966    0.0000 C   0  0
    1.0793    4.0862    0.0000 C   0  0
   -3.2345    1.6310    0.0000 O   0  0
   -2.5897   -1.3345    0.0000 C   0  0  2  0  0  0
    3.3138   -1.4103    0.0000 C   0  0  2  0  0  0
    2.5931   -2.6414    0.0000 C   0  0
    4.0379   -0.1759    0.0000 O   0  0
   -3.3000   -0.9207    0.0000 O   0  0
   -2.5897   -2.1586    0.0000 C   0  0  1  0  0  0
    4.0276   -1.8276    0.0000 O   0  0
    1.8759   -3.0483    0.0000 O   0  0
   -4.0172   -1.3345    0.0000 C   0  0  1  0  0  0
   -3.3000   -2.5724    0.0000 C   0  0  2  0  0  0
   -1.8724   -2.5724    0.0000 O   0  0
   -4.0172   -2.1586    0.0000 C   0  0  2  0  0  0
   -4.7310   -0.9207    0.0000 C   0  0
   -3.3000   -3.3966    0.0000 O   0  0
   -4.7310   -2.5724    0.0000 O   0  0
   -5.4448   -1.3345    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
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 10 15  1  0
 11 16  1  0
 11 17  1  0
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 31 22  1  1
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 31 35  1  0
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 40 44  1  1
 42 45  1  6
 43 46  1  0
  9 10  2  0
 13 18  1  0
 21 23  1  0
 25 32  1  0
 40 42  1  0
M  END
> <Source_Id>
5733

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malvin"

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
40587

> <Molecular_Formula>
C29H35O17

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.18743

$$$$

  SciTegic01210911002D

 65 70  0  0  0  0            999 V2000
   -0.6138    1.0655    0.0000 C   0  0
   -0.6138    1.6793    0.0000 C   0  0
   -1.1414    0.7690    0.0000 C   0  0
   -0.0862    0.7690    0.0000 C   0  0
   -0.0862    1.9897    0.0000 O   0  0
   -1.1414    1.9897    0.0000 C   0  0
   -1.1414    0.1586    0.0000 O   0  0
   -1.6655    1.0655    0.0000 C   0  0
    0.4448    1.0655    0.0000 C   0  0
    0.4448    1.6793    0.0000 C   0  0
   -1.6655    1.6793    0.0000 C   0  0
   -1.7345   -0.2138    0.0000 C   0  0  2  0  0  0
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    1.5000    2.9069    0.0000 C   0  0
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 63 64  1  0
M  END
> <Source_Id>
5737

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Monardaein"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)cc6)[C@@H]1O

> <MMDid>
40588

> <Molecular_Formula>
C42H41O23

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
913.20387

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
   -0.8448    0.6345    0.0000 C   0  0
   -0.8414    1.4621    0.0000 C   0  0
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   -0.1276    0.2172    0.0000 C   0  0
   -0.1207    1.8655    0.0000 O   0  0
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    1.3000    1.8552    0.0000 C   0  0
   -2.9828    1.8724    0.0000 O   0  0
   -3.0483   -0.6655    0.0000 O   0  0
   -2.3414   -1.8966    0.0000 C   0  0  1  0  0  0
    2.1207   -0.3207    0.0000 C   0  0  2  0  0  0
    2.0069    1.4414    0.0000 C   0  0
    1.3035    2.6759    0.0000 C   0  0
   -3.7586   -1.0759    0.0000 C   0  0  1  0  0  0
   -3.0483   -2.3103    0.0000 C   0  0  2  0  0  0
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   -4.4690   -0.6655    0.0000 C   0  0
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    3.5414   -0.3276    0.0000 C   0  0  2  0  0  0
    2.8379    0.9034    0.0000 O   0  0
    2.7241    2.6690    0.0000 C   0  0
   -4.4690   -2.3103    0.0000 O   0  0
   -5.1793   -1.0759    0.0000 O   0  0
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    3.4379    3.0759    0.0000 O   0  0
    4.2448   -1.5690    0.0000 O   0  0
    2.1034   -2.7828    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
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  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
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 12  7  1  1
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 10 14  1  0
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 34 40  1  0
 37 41  1  6
 38 42  1  0
  8 11  1  0
  9 10  1  0
 22 28  1  0
 27 34  1  0
 32 37  1  0
M  END
> <Source_Id>
5739

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40589

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0655    0.0000    0.0000 C   0  0
    0.7862    0.4138    0.0000 C   0  0
   -0.6517    0.4172    0.0000 O   0  0
    0.0621   -0.8310    0.0000 C   0  0
    1.5000   -0.0069    0.0000 C   0  0
    0.7862    1.2414    0.0000 C   0  0
   -1.3724    0.0069    0.0000 C   0  0
   -0.6586   -1.2379    0.0000 C   0  0
    0.7724   -1.2448    0.0000 O   0  0
    2.2207    0.4069    0.0000 C   0  0
    1.5069    1.6552    0.0000 C   0  0
   -1.3759   -0.8241    0.0000 C   0  0
   -2.0897    0.4207    0.0000 C   0  0
    2.2241    1.2379    0.0000 C   0  0
    2.9345   -0.0069    0.0000 O   0  0
   -2.0897   -1.2379    0.0000 C   0  0
   -2.8034    0.0069    0.0000 C   0  0
    2.9379    1.6483    0.0000 O   0  0
    3.6517    0.4034    0.0000 C   0  0
   -2.8034   -0.8241    0.0000 C   0  0
   -2.0862   -2.0621    0.0000 O   0  0
   -3.5207    0.4172    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
 10 14  2  0
 10 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  1  0
  8 12  1  0
 11 14  1  0
 17 20  1  0
M  END
> <Source_Id>
5740

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Peonidin"

> <Canonical_Smiles>
COc1cc(ccc1O)C2=Oc3cc(O)cc(O)c3C=C2O

> <MMDid>
40590

> <Molecular_Formula>
C16H13O6

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.071215

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.7207    0.3034    0.0000 C   0  0
    0.0000   -0.1034    0.0000 C   0  0
    1.4345   -0.1138    0.0000 C   0  0
    0.7207    1.1310    0.0000 C   0  0
   -0.7172    0.3103    0.0000 O   0  0
   -0.0034   -0.9345    0.0000 C   0  0
    2.1552    0.2966    0.0000 C   0  0
    1.4414    1.5448    0.0000 C   0  0
   -1.4379   -0.1000    0.0000 C   0  0
   -0.7241   -1.3483    0.0000 C   0  0
    0.7138   -1.3552    0.0000 O   0  0
    2.1586    1.1241    0.0000 C   0  0
    2.8690   -0.1207    0.0000 O   0  0
    1.4448    2.3759    0.0000 O   0  0
   -1.4414   -0.9276    0.0000 C   0  0
   -2.1552    0.3138    0.0000 C   0  0
    2.8759    1.5379    0.0000 O   0  0
    3.5862    0.2897    0.0000 C   0  0
   -2.1552   -1.3448    0.0000 C   0  0
   -2.8690   -0.1000    0.0000 C   0  0
   -2.8690   -0.9276    0.0000 C   0  0
   -2.1517   -2.1724    0.0000 O   0  0
   -3.5897    0.3138    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  2  0
 19 21  2  0
 19 22  1  0
 20 23  1  0
  8 12  1  0
 10 15  1  0
 20 21  1  0
M  END
> <Source_Id>
5741

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Petunidin"

> <Canonical_Smiles>
COc1cc(cc(O)c1O)C2=Oc3cc(O)cc(O)c3C=C2O

> <MMDid>
40591

> <Molecular_Formula>
C16H13O7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.06613

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.3345    0.0862    0.0000 C   0  0
    1.1276    0.3379    0.0000 C   0  0
    0.3310   -0.7414    0.0000 C   0  0
   -0.3759    0.5034    0.0000 O   0  0
    1.6069   -0.3345    0.0000 C   0  0
    1.4690    1.0931    0.0000 C   0  0
    1.1172   -1.0035    0.0000 O   0  0
   -0.3828   -1.1483    0.0000 C   0  0
   -1.0931    0.0931    0.0000 C   0  0
    2.4310   -0.2552    0.0000 C   0  0
    2.2931    1.1724    0.0000 C   0  0
    0.9897    1.7621    0.0000 O   0  0
   -1.0966   -0.7310    0.0000 C   0  0
   -1.8035    0.5069    0.0000 C   0  0
    2.7759    0.5000    0.0000 C   0  0
   -1.8035   -1.1448    0.0000 C   0  0
   -2.5207    0.0931    0.0000 C   0  0
    3.5966    0.5793    0.0000 O   0  0
   -2.5207   -0.7310    0.0000 C   0  0
   -3.2345    0.5069    0.0000 O   0  0
   -3.2345   -1.1448    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  2  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  2  0
 17 20  1  0
 19 21  1  0
  5  7  1  0
  9 13  2  0
 11 15  1  0
 17 19  1  0
M  END
> <Source_Id>
5742

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Riccionidin A"

> <Canonical_Smiles>
Oc1cc(O)c2C3=Oc4cc(O)c(O)cc4C=C3Oc2c1

> <MMDid>
40592

> <Molecular_Formula>
C15H9O6

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.039915

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   -1.1862    0.0069    0.0000 C   0  0
   -1.1897   -0.8241    0.0000 C   0  0
   -0.4655    0.4207    0.0000 O   0  0
   -1.9000    0.4241    0.0000 C   0  0
   -0.4724   -1.2379    0.0000 C   0  0
   -1.9000   -1.2345    0.0000 C   0  0
    0.2483    0.0000    0.0000 C   0  0
   -2.6207    0.0069    0.0000 C   0  0
    0.2448   -0.8276    0.0000 C   0  0
   -2.6207   -0.8241    0.0000 C   0  0
   -1.9000   -2.0655    0.0000 O   0  0
    0.9690    0.4138    0.0000 C   0  0
   -3.3414    0.4241    0.0000 O   0  0
    0.9621   -1.2448    0.0000 O   0  0
    1.6828   -0.0069    0.0000 C   0  0
    0.9690    1.2414    0.0000 C   0  0
   -4.0586    0.0069    0.0000 C   0  0
    2.4035    0.4069    0.0000 C   0  0
    1.6897    1.6517    0.0000 C   0  0
    2.4069    1.2345    0.0000 C   0  0
    3.1207   -0.0138    0.0000 O   0  0
    3.1276    1.6448    0.0000 O   0  0
    3.8414    0.4000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  5  9  2  0
  6 10  2  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 15 18  1  0
 16 19  2  0
 18 20  2  0
 18 21  1  0
 20 22  1  0
 21 23  1  0
  7  9  1  0
  8 10  1  0
 19 20  1  0
M  END
> <Source_Id>
5743

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Rosinidin"

> <Canonical_Smiles>
COc1cc(O)c2C=C(O)C(=Oc2c1)c3ccc(O)c(OC)c3

> <MMDid>
40593

> <Molecular_Formula>
C17H15O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.086865

$$$$

  SciTegic01210911002D

 81 89  0  0  0  0            999 V2000
   20.7123  -17.7410    0.0000 O   0  0
   20.7155  -18.5666    0.0000 C   0  0  2  0  0  0
   20.0036  -18.9839    0.0000 O   0  0
   21.4308  -18.9894    0.0000 C   0  0  1  0  0  0
   19.9957  -19.8095    0.0000 C   0  0  1  0  0  0
   21.4306  -19.8184    0.0000 C   0  0  2  0  0  0
   22.1540  -18.5755    0.0000 O   0  0
   20.7075  -20.2246    0.0000 C   0  0  2  0  0  0
   19.2836  -20.2234    0.0000 C   0  0
   22.1535  -20.2301    0.0000 O   0  0
   20.7073  -21.0578    0.0000 O   0  0
   18.5573  -19.8116    0.0000 O   0  0
   18.5709  -11.5416    0.0000 C   0  0  2  0  0  0
   18.5706  -12.3707    0.0000 O   0  0
   19.2905  -11.1209    0.0000 C   0  0  1  0  0  0
   19.2859  -12.7865    0.0000 C   0  0  2  0  0  0
   20.0127  -11.5395    0.0000 C   0  0  2  0  0  0
   19.2908  -10.2953    0.0000 O   0  0
   19.2891  -13.6122    0.0000 C   0  0
   20.0090  -12.3727    0.0000 C   0  0  2  0  0  0
   20.7289  -11.1298    0.0000 O   0  0
   18.5736  -14.0260    0.0000 O   0  0
   20.7318  -12.7844    0.0000 O   0  0
   18.5657  -14.8516    0.0000 C   0  0  1  0  0  0
   19.2810  -15.2668    0.0000 C   0  0  2  0  0  0
   17.8426  -15.2654    0.0000 O   0  0
   20.0006  -14.8564    0.0000 O   0  0
   19.2807  -16.0924    0.0000 C   0  0  2  0  0  0
   17.8423  -16.0911    0.0000 C   0  0  1  0  0  0
   20.7124  -15.2612    0.0000 C   0  0  2  0  0  0
   18.5611  -16.5172    0.0000 C   0  0  1  0  0  0
   20.0035  -16.5117    0.0000 O   0  0
   17.1226  -16.5083    0.0000 C   0  0
   20.7122  -16.0869    0.0000 O   0  0
   21.4355  -14.8509    0.0000 C   0  0  1  0  0  0
   18.5643  -17.3429    0.0000 O   0  0
   16.4074  -16.0966    0.0000 O   0  0
   21.4385  -16.5061    0.0000 C   0  0  2  0  0  0
   22.1473  -15.2592    0.0000 C   0  0  2  0  0  0
   21.4323  -14.0218    0.0000 O   0  0
   21.4307  -17.3352    0.0000 C   0  0
   22.1429  -16.0923    0.0000 C   0  0  2  0  0  0
   22.8704  -14.8529    0.0000 O   0  0
   22.8624  -16.5075    0.0000 O   0  0
   16.4341  -11.1336    0.0000 C   0  0  1  0  0  0
   15.7308  -10.7080    0.0000 C   0  0  2  0  0  0
   16.4265  -11.9592    0.0000 C   0  0
   17.1512  -10.7294    0.0000 C   0  0
   15.0137  -11.1191    0.0000 C   0  0
   15.7418   -9.8893    0.0000 C   0  0
   15.7128  -12.3592    0.0000 C   0  0
   17.1657   -9.9073    0.0000 C   0  0
   15.0026  -11.9446    0.0000 C   0  0  1  0  0  0
   14.2993  -10.6970    0.0000 C   0  0
   16.4555   -9.4859    0.0000 C   0  0
   14.2890  -12.3481    0.0000 C   0  0  1  0  0  0
   14.9916  -12.7668    0.0000 C   0  0
   13.5822  -11.1045    0.0000 C   0  0
   16.0409   -8.7825    0.0000 C   0  0
   16.8666   -8.7825    0.0000 C   0  0
   13.5711  -11.9336    0.0000 C   0  0  2  0  0  0
   14.2890  -13.1737    0.0000 C   0  0
   14.2745  -11.5156    0.0000 C   0  0
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 41  1  1  0
M  END
> <Source_Id>
5976

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Rotundioside B"

> <Canonical_Smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@
@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]6O

> <MMDid>
40594

> <Molecular_Formula>
C54H88O26S

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
0

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1184.528461

$$$$

  SciTegic01210911002D

 46 57  0  0  1  0            999 V2000
   19.5011  -15.1523    0.0000 C   0  0
   19.4892  -14.3691    0.0000 C   0  0
   18.7964  -13.9878    0.0000 C   0  0
   18.8201  -15.5585    0.0000 C   0  0
   18.1272  -15.1730    0.0000 C   0  0
   18.1195  -14.3897    0.0000 C   0  0
   17.3556  -14.0810    0.0000 N   0  0
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   17.3404  -15.4213    0.0000 C   0  0  1  0  0  0
   13.1224  -13.1025    0.0000 C   0  0
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   14.4893  -13.1401    0.0000 C   0  0
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   15.7580  -12.7341    0.0000 C   0  0  1  0  0  0
   15.2788  -12.0665    0.0000 C   0  0  1  0  0  0
   15.2687  -13.4026    0.0000 N   0  0
   16.2198  -16.1427    0.0000 C   0  0
   17.0072  -16.1259    0.0000 C   0  0  2  0  0  0
   16.1897  -14.7914    0.0000 C   0  0  2  0  0  0
   15.8175  -15.4714    0.0000 C   0  0  2  0  0  0
   17.4058  -16.7947    0.0000 N   0  0  1  0  0  0
   18.1437  -16.5770    0.0000 C   0  0
   18.3339  -15.8278    0.0000 C   0  0
   15.4439  -16.1621    0.0000 C   0  0
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   15.7705  -14.0795    0.0000 C   0  0  2  0  0  0
   16.6787  -14.1844    0.0000 O   0  0
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   15.7288  -11.3777    0.0000 C   0  0  2  0  0  0
   16.5421  -12.7122    0.0000 C   0  0  1  0  0  0
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   14.3979  -11.6799    0.0000 C   0  0
   17.2879  -11.3456    0.0000 C   0  0
   15.9898  -10.3131    0.0000 C   0  0
   14.9226  -10.0554    0.0000 C   0  0
   18.1089  -11.3278    0.0000 C   0  0
   18.5324  -12.0351    0.0000 C   0  0
   16.0489  -13.3233    0.0000 O   0  0
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  2  3  2  0
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 18 16  1  0
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  8  9  1  0
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  3  6  1  0
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  5  4  1  0
 21 22  1  0
  4  1  2  0
 20 23  1  0
  5  6  2  0
 23 24  1  0
M  END
> <Source_Id>
6088

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Calebassone"

> <Canonical_Smiles>
C\C=C/1\C[N@@H]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]6[C@@H]([C@H]7[C@H]8C[C@H]9[C@@]%10(CC[N@H]9(C)C/C/8=C/C)c%11ccccc%11N6[C@@]7%10O)N(c%12ccccc3%12)[C@]45O

> <MMDid>
40595

> <Molecular_Formula>
C40H48N4O2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.377726

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    2.7926  -12.6302    0.0000 C   0  0  1  0  0  0
    2.7891  -11.8108    0.0000 C   0  0  1  0  0  0
    3.4974  -13.0413    0.0000 C   0  0  1  0  0  0
    2.0766  -13.0413    0.0000 C   0  0  1  0  0  0
    3.4974  -11.4025    0.0000 C   0  0  2  0  0  0
    2.0766  -11.3990    0.0000 C   0  0
    2.7822  -10.9914    0.0000 C   0  0
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    3.4905  -12.2184    0.0000 O   0  0
    1.3607  -11.8108    0.0000 C   0  0
    4.9182  -11.4128    0.0000 C   0  0
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    5.6307  -10.1789    0.0000 C   0  0
    4.9182   -9.7706    0.0000 C   0  0
    6.3432  -10.5900    0.0000 C   0  0
    7.0482  -10.1789    0.0000 O   0  0
    7.7607  -10.5865    0.0000 S   0  0
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    7.7572  -11.4059    0.0000 O   0  0
    8.4690  -10.1789    0.0000 O   0  0
    2.2917  -13.8458    0.0000 C   0  0
    3.2750  -13.8458    0.0000 O   0  0
    1.7806  -14.5083    0.0000 O   0  0
  1  4  1  1
  2  5  1  0
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  2  7  1  1
  3  8  1  1
  4  9  1  0
  4 10  1  6
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  8 11  2  0
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 16 17  1  0
  4 26  1  0
  1  2  1  0
  3 27  1  0
 26 27  1  0
  1  3  1  0
 26 28  2  0
M  END
> <Source_Id>
6112

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hymatoxin A"

> <Canonical_Smiles>
C[C@]1(CCOS(=O)(=O)O)CC[C@@]2(O)C(=C[C@H]3OC(=O)[C@@]4(C)CCC[C@@]2(C)[C@@H]34)C1

> <MMDid>
40596

> <Molecular_Formula>
C20H30O7S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.171226

$$$$

  SciTegic01210911002D

 45 56  0  0  1  0            999 V2000
    5.9260  -13.7947    0.0000 C   0  0  1  0  0  0
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  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  1
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 25 45  1  1
  2 45  1  1
M  END
> <Source_Id>
6147

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"C-Curarine"

> <Canonical_Smiles>
C\C=C/1\C[N@@H]2(C)CC[C@]34[C@@H]2C[C@@H]1C5=CN6c7ccccc7[C@]89CC[N@H]%10(C)C\C(=C\C)\[C@H](C[C@@H]8%10)C%11=CN(c%12ccccc3%12)[C@]45O[C@@]69%11

> <MMDid>
40597

> <Molecular_Formula>
C40H44N4O

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.351511

$$$$

  SciTegic01210911002D

 28 32  0  0  1  0            999 V2000
    4.5629  -12.1473    0.0000 C   0  0  2  0  0  0
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  1  2  1  0
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  9  3  1  1
  3 10  1  0
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 15 19  1  0
 24 27  1  0
M  END
> <Source_Id>
6155

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Echitamine"

> <Canonical_Smiles>
COC(=O)C1(CO)[C@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@H]4(C)C/C/2=C/C

> <MMDid>
40598

> <Molecular_Formula>
C22H29N2O4

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.212733

$$$$

  SciTegic01210911002D

 46 56  0  0  1  0            999 V2000
    5.9094  -13.8113    0.0000 C   0  0  1  0  0  0
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  1  2  1  0
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  1  5  1  1
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  3  9  1  1
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 13  9  1  1
 16 20  1  0
 19 23  1  0
 22 25  1  0
 29 30  1  0
 35 32  1  1
 38 43  2  0
 39 41  1  0
 41 42  1  0
M  END
> <Source_Id>
6248

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Toxiferine I"

> <Canonical_Smiles>
C[N@H]12CC[C@@]34[C@@H]1C[C@@H](\C(=C/CO)\C2)C5=CN6[C@H]7C(=CN([C@H]35)c8ccccc48)[C@H]9C[C@H]%10[C@@]7(CC[N@H]%10(C)C/C/9=C/CO)c%11ccccc6%11

> <MMDid>
40599

> <Molecular_Formula>
C40H46N4O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.362076

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    9.5105  -17.9901    0.0000 C   0  0
   10.2277  -18.4039    0.0000 C   0  0
    9.5139  -17.1591    0.0000 C   0  0
    8.7967  -18.4004    0.0000 C   0  0
   10.9484  -17.9935    0.0000 N   0  0
   10.2277  -19.2349    0.0000 C   0  0
    8.7967  -16.7453    0.0000 C   0  0
   10.2346  -16.7453    0.0000 C   0  0  3  0  0  0
    8.0760  -17.9901    0.0000 C   0  0
   11.6656  -18.4039    0.0000 C   0  0
   10.9518  -17.1659    0.0000 C   0  0
   10.9484  -19.6453    0.0000 C   0  0
    8.0760  -17.1591    0.0000 C   0  0
   10.2277  -15.9142    0.0000 O   0  0
    7.2898  -18.2453    0.0000 O   0  0
   11.6656  -19.2349    0.0000 C   0  0
   10.9449  -20.4694    0.0000 C   0  0
    7.2863  -16.9073    0.0000 O   0  0
    6.8036  -17.5763    0.0000 C   0  0
   12.3760  -19.6487    0.0000 C   0  0
   11.6587  -20.8832    0.0000 C   0  0
   12.3725  -20.4728    0.0000 C   0  0
   13.0898  -19.2315    0.0000 O   0  0
   13.0898  -20.8866    0.0000 O   0  0
   13.8065  -19.6402    0.0000 C   0  0
   13.8042  -20.4739    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  4
  9 15  1  0
 10 16  1  0
 12 17  1  0
 13 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 20 22  2  0
 20 23  1  0
 22 24  1  0
  8 11  1  0
  9 13  2  0
 12 16  2  0
 18 19  1  0
 21 22  1  0
 23 25  1  0
  1  2  1  0
 24 26  1  0
M  END
> <Source_Id>
6361

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Berberastine"

> <Canonical_Smiles>
COc1ccc2C=C3c4cc5OCOc5cc4C(O)CN3=Cc2c1OC

> <MMDid>
40600

> <Molecular_Formula>
C20H18NO5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.118499

$$$$

  SciTegic01210911002D

 25 29  0  0  0  0            999 V2000
    0.2621   -0.0345    0.0000 C   0  0
   -0.4552    0.3931    0.0000 C   0  0
    0.9897    0.3759    0.0000 C   0  0
    0.2586   -0.8655    0.0000 N   0  0
   -1.1759   -0.0172    0.0000 C   0  0
   -0.4448    1.2241    0.0000 C   0  0
    0.9966    1.2034    0.0000 C   0  0
    1.6931   -0.0483    0.0000 C   0  0
   -0.4690   -1.2690    0.0000 C   0  0
    0.9793   -1.2759    0.0000 C   0  0
   -1.1897   -0.8483    0.0000 C   0  0
   -1.8931    0.4034    0.0000 C   0  0
    0.2793    1.6241    0.0000 C   0  0
    1.7138    1.6069    0.0000 C   0  0
    2.4103    0.3621    0.0000 C   0  0
   -1.9035   -1.2655    0.0000 C   0  0
   -2.6172   -0.0138    0.0000 C   0  0
    2.4207    1.1897    0.0000 C   0  0
    3.1897    0.0862    0.0000 O   0  0
   -2.6241   -0.8448    0.0000 C   0  0
   -1.9103   -2.0931    0.0000 O   0  0
    3.2103    1.4241    0.0000 O   0  0
    3.6862    0.7483    0.0000 C   0  0
   -3.3483   -1.2448    0.0000 O   0  0
   -4.0586   -0.8241    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 11 16  1  0
 12 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 16 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 24 25  1  0
  7 13  1  0
  9 11  1  0
 15 18  1  0
 17 20  1  0
 22 23  1  0
M  END
> <Source_Id>
6431

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Fagaridine"

> <Canonical_Smiles>
COc1ccc2c(C=N(C)c3c2ccc4cc5OCOc5cc34)c1O

> <MMDid>
40601

> <Molecular_Formula>
C20H16NO4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.107934

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   -0.2414    0.3103    0.0000 C   0  0
    0.4724   -0.1138    0.0000 C   0  0
   -0.9655   -0.0966    0.0000 C   0  0
   -0.2310    1.1379    0.0000 C   0  0
    1.1966    0.2931    0.0000 C   0  0
    0.4690   -0.9483    0.0000 N   0  0
   -0.9793   -0.9310    0.0000 C   0  0
   -1.6828    0.3207    0.0000 C   0  0
    0.4897    1.5414    0.0000 C   0  0
    1.2034    1.1172    0.0000 C   0  0
    1.9000   -0.1276    0.0000 C   0  0
   -0.2552   -1.3552    0.0000 C   0  0
    1.1862   -1.3621    0.0000 C   0  0
   -1.6931   -1.3517    0.0000 C   0  0
   -2.4069   -0.0931    0.0000 C   0  0
    1.9207    1.5241    0.0000 C   0  0
    2.6207    0.2793    0.0000 C   0  0
   -2.4138   -0.9276    0.0000 C   0  0
   -3.1207    0.3241    0.0000 O   0  0
    2.6310    1.1035    0.0000 C   0  0
    3.3379   -0.1310    0.0000 O   0  0
   -3.1379   -1.3310    0.0000 O   0  0
   -3.8414   -0.0793    0.0000 C   0  0
    3.3448    1.5241    0.0000 O   0  0
    4.0552    0.2828    0.0000 C   0  0
   -3.8517   -0.9034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
  7 12  1  0
  9 10  1  0
 15 18  1  0
 17 20  1  0
M  END
> <Source_Id>
6439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Fagaronine"

> <Canonical_Smiles>
COc1cc2c3c(ccc2cc1O)c4cc(OC)c(OC)cc4C=N3C

> <MMDid>
40602

> <Molecular_Formula>
C21H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.139234

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
   -0.2552    0.2862    0.0000 C   0  0
   -0.9655    0.6966    0.0000 C   0  0
    0.4655    0.6931    0.0000 N   0  0
   -0.2586   -0.5414    0.0000 C   0  0
   -0.9690    1.5241    0.0000 C   0  0
   -1.6793    0.2897    0.0000 C   0  0
    1.1793    0.2793    0.0000 C   0  0
    0.4690    1.5172    0.0000 C   0  0
    0.4586   -0.9552    0.0000 C   0  0
   -0.2483    1.9379    0.0000 C   0  0
   -1.6862    1.9414    0.0000 C   0  0
   -2.4035    0.6966    0.0000 C   0  0
    1.1759   -0.5483    0.0000 C   0  0
    0.4483   -1.7793    0.0000 C   0  0
   -2.4035    1.5241    0.0000 C   0  0
   -3.1172    0.2828    0.0000 O   0  0
    1.8862   -0.9690    0.0000 C   0  0
    1.1586   -2.1966    0.0000 C   0  0
   -3.1207    1.9414    0.0000 O   0  0
   -3.8345    0.6966    0.0000 C   0  0
    1.8793   -1.7931    0.0000 C   0  0
    2.6034   -0.5586    0.0000 O   0  0
    2.5897   -2.2000    0.0000 O   0  0
    3.3207   -0.9759    0.0000 C   0  0
    3.3069   -1.7828    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
  6 12  1  0
  7 13  1  0
  9 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 17 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
  8 10  1  0
  9 13  2  0
 12 15  2  0
 18 21  1  0
M  END
> <Source_Id>
6554

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Jatrorrhizine"

> <Canonical_Smiles>
COc1cc2C3=Cc4ccc(OC)c(OC)c4C=N3CCc2cc1O

> <MMDid>
40603

> <Molecular_Formula>
C20H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.139234

$$$$

  SciTegic01210911002D

 45 51  0  0  1  0            999 V2000
   -0.0862    2.0276    0.0000 C   0  0
    0.5931    1.6345    0.0000 C   0  0
   -0.7724    1.6379    0.0000 C   0  0  1  0  0  0
   -0.0828    2.8103    0.0000 C   0  0
   -0.1966   -0.2586    0.0000 O   0  0
    1.2724    2.0276    0.0000 C   0  0
   -0.7793    0.8621    0.0000 C   0  0
   -1.4379    2.0345    0.0000 N   0  0
    0.5931    3.2000    0.0000 C   0  0
   -0.7552    3.2034    0.0000 C   0  0
    0.5000   -0.6138    0.0000 C   0  0
    1.2724    2.8103    0.0000 C   0  0
    1.9483    1.6345    0.0000 O   0  0
   -2.1138    0.8655    0.0000 C   0  0
   -1.4207    2.8103    0.0000 C   0  0
   -2.1138    1.6552    0.0000 C   0  0
   -2.1138    2.4276    0.0000 C   0  0
    0.5379   -1.4000    0.0000 C   0  0
    1.1552   -0.1862    0.0000 C   0  0
    1.9483    3.2000    0.0000 O   0  0
   -1.4414    0.4724    0.0000 C   0  0
   -2.7931    0.4793    0.0000 C   0  0
    1.2379   -1.7517    0.0000 C   0  0
    1.8552   -0.5448    0.0000 C   0  0
    1.1172    0.5931    0.0000 O   0  0
    2.6138    2.8138    0.0000 C   0  0
   -1.4414   -0.3103    0.0000 C   0  0
   -2.7966   -0.3069    0.0000 C   0  0
    1.2793   -2.5276    0.0000 C   0  0  2  0  0  0
    1.8931   -1.3241    0.0000 C   0  0
    1.7724    1.0138    0.0000 C   0  0
   -2.1207   -0.7000    0.0000 C   0  0
    0.6207   -2.9586    0.0000 C   0  0
    1.9724   -2.8793    0.0000 N   0  0
    2.5897   -1.6724    0.0000 C   0  0
   -2.1207   -1.4621    0.0000 O   0  0
   -0.0724   -2.6034    0.0000 C   0  0
    2.6207   -2.4448    0.0000 C   0  0
    1.9690   -3.6552    0.0000 C   0  0
   -0.7724   -1.4448    0.0000 C   0  0
   -0.0862   -1.8207    0.0000 C   0  0
   -0.7379   -3.0103    0.0000 C   0  0
   -1.4414   -1.8517    0.0000 C   0  0
   -1.4241   -2.6379    0.0000 C   0  0
   -2.2241   -1.8483    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  1  1
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  2  0
 11 19  1  0
 12 20  1  0
 14 21  2  0
 14 22  1  0
 18 23  1  0
 19 24  2  0
 19 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  2  0
 23 29  1  0
 23 30  2  0
 25 31  1  0
 27 32  2  0
 29 33  1  1
 29 34  1  0
 30 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 34 39  1  0
 36 40  1  0
 37 41  2  0
 37 42  1  0
 40 43  2  0
 42 44  2  0
 43 45  1  0
  9 12  2  0
 10 15  1  0
 24 30  1  0
 28 32  1  0
 35 38  1  0
 40 41  1  0
 43 44  1  0
M  END
> <Source_Id>
6581

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Macoline"

> <Canonical_Smiles>
COc1cc2CCN(C)(C)[C@@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4

> <MMDid>
40604

> <Molecular_Formula>
C37H41N2O6

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.296463

$$$$

  SciTegic01210911002D

 25 28  0  0  1  0            999 V2000
    0.5414    0.5724    0.0000 C   0  0
   -0.1690    0.1621    0.0000 C   0  0
    1.2552    0.1621    0.0000 C   0  0  2  0  0  0
    0.5448    1.4000    0.0000 C   0  0
   -0.1655   -0.6621    0.0000 C   0  0
   -0.8897    0.5724    0.0000 C   0  0
    1.2517   -0.6621    0.0000 C   0  0
    1.9793    0.5655    0.0000 N   0  0
   -0.1690    1.8172    0.0000 C   0  0
    1.2655    1.8138    0.0000 C   0  0
    0.5379   -1.0759    0.0000 C   0  0
   -0.8793   -1.0724    0.0000 C   0  0
   -0.8897    1.4000    0.0000 C   0  0
   -1.6035    0.1586    0.0000 O   0  0
    1.9828    1.3966    0.0000 C   0  0
    2.6897    0.1552    0.0000 C   0  0
    2.6897    0.9897    0.0000 C   0  0
    0.5379   -1.8966    0.0000 C   0  0
   -0.8793   -1.8931    0.0000 C   0  0
   -1.6000   -0.6517    0.0000 O   0  0
   -1.6103    1.8172    0.0000 O   0  0
   -0.1690   -2.3034    0.0000 C   0  0
   -1.6035   -2.2931    0.0000 O   0  0
   -2.3310    1.4069    0.0000 C   0  0
   -2.3172   -1.8793    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  1
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  1  0
 12 19  2  0
 12 20  1  0
 13 21  1  0
 18 22  2  0
 19 23  1  0
 21 24  1  0
 23 25  1  0
  7 11  1  0
  9 13  1  0
 10 15  1  0
 19 22  1  0
M  END
> <Source_Id>
6582

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Magnoflorine"

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4c(CCN3(C)C)cc(OC)c(O)c4c2c1O

> <MMDid>
40605

> <Molecular_Formula>
C20H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.170534

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
   16.2427  -10.1617    0.0000 C   0  0
   16.9634  -10.5859    0.0000 C   0  0
   15.5220  -10.5686    0.0000 C   0  0
   16.2530   -9.3342    0.0000 C   0  0
   17.6875  -10.1790    0.0000 C   0  0
   16.9599  -11.4169    0.0000 N   0  0
   15.5082  -11.3997    0.0000 C   0  0
   14.8047  -10.1514    0.0000 C   0  0
   16.9806   -8.9307    0.0000 C   0  0
   17.6944   -9.3548    0.0000 C   0  0
   18.3910  -10.5997    0.0000 C   0  0
   16.2289  -11.8273    0.0000 C   0  0
   17.6737  -11.8342    0.0000 C   0  0
   14.7910  -11.8273    0.0000 C   0  0
   14.0806  -10.5652    0.0000 C   0  0
   18.4116   -8.9480    0.0000 C   0  0
   19.1082  -10.1928    0.0000 C   0  0
   14.0737  -11.3962    0.0000 C   0  0
   13.3668  -10.1480    0.0000 O   0  0
   19.1185   -9.3686    0.0000 C   0  0
   19.8875  -10.4652    0.0000 O   0  0
   13.3496  -11.7997    0.0000 O   0  0
   12.6496  -10.5514    0.0000 C   0  0
   19.9082   -9.1307    0.0000 O   0  0
   20.3841   -9.8031    0.0000 C   0  0
   12.6392  -11.3755    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
 10 16  1  0
 11 17  2  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
  7 12  1  0
  9 10  1  0
 15 18  1  0
 17 20  1  0
 24 25  1  0
M  END
> <Source_Id>
6596

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nitidine"

> <Canonical_Smiles>
COc1cc2C=N(C)c3c(ccc4cc5OCOc5cc34)c2cc1OC

> <MMDid>
40606

> <Molecular_Formula>
C21H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.123584

$$$$

  SciTegic01210911002D

 47 52  0  0  0  0            999 V2000
    1.2241   -1.7483    0.0000 C   0  0
    1.2655   -2.5517    0.0000 C   0  0
    1.8966   -1.3069    0.0000 C   0  0
    0.5034   -1.3828    0.0000 C   0  0
    0.5862   -2.9897    0.0000 C   0  0
    1.9828   -2.9103    0.0000 N   0  0
    1.8586   -0.5103    0.0000 C   0  0
    2.6138   -1.6655    0.0000 C   0  0
    0.4621   -0.5759    0.0000 C   0  0
   -0.1241   -2.6241    0.0000 C   0  0
    2.6448   -2.4655    0.0000 C   0  0
    1.9759   -3.7069    0.0000 C   0  0
    1.1379   -0.1379    0.0000 C   0  0
   -0.2517   -0.2138    0.0000 O   0  0
   -0.1379   -1.8207    0.0000 C   0  0
   -0.8103   -3.0448    0.0000 C   0  0
    1.1000    0.6690    0.0000 O   0  0
   -0.2586    0.5931    0.0000 C   0  0
   -0.8448   -1.4345    0.0000 C   0  0
   -1.5172   -2.6586    0.0000 C   0  0
    1.7759    1.1000    0.0000 C   0  0
   -1.5345   -1.8552    0.0000 C   0  0
   -2.2310   -1.4517    0.0000 O   0  0
   -2.3379   -1.8483    0.0000 O   0  0
   -2.2345   -0.6621    0.0000 C   0  0
   -2.3414   -2.6483    0.0000 C   0  0
   -1.5345   -0.2621    0.0000 C   0  0
   -2.9310   -0.2586    0.0000 C   0  0
   -1.5345    0.5414    0.0000 C   0  0
   -2.9276    0.5483    0.0000 C   0  0
   -2.2276    0.9483    0.0000 C   0  0
   -0.8483    0.9379    0.0000 C   0  0
   -0.8448    1.7379    0.0000 C   0  0
   -0.1379    2.1414    0.0000 C   0  0
   -1.5310    2.1483    0.0000 N   0  0
   -0.1345    2.9448    0.0000 C   0  0
    0.5586    1.7379    0.0000 C   0  0
   -1.5138    2.9448    0.0000 C   0  0
   -2.2276    1.7586    0.0000 C   0  0
    0.5586    3.3517    0.0000 C   0  0
   -0.8276    3.3517    0.0000 C   0  0
    1.2586    2.1414    0.0000 C   0  0
    1.2586    2.9448    0.0000 C   0  0
    1.9552    1.7379    0.0000 O   0  0
    1.9552    3.3517    0.0000 O   0  0
    2.6414    2.1448    0.0000 C   0  0
    2.6414    2.9517    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  2  0
  9 14  1  0
 10 15  2  0
 10 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 19 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 25 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  2  0
 34 37  1  0
 35 38  1  0
 35 39  1  0
 36 40  1  0
 36 41  1  0
 37 42  2  0
 40 43  2  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
  8 11  2  0
  9 13  1  0
 20 22  1  0
 30 31  1  0
 38 41  2  0
 42 43  1  0
M  END
> <Source_Id>
6609

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Phaeantharine"

> <Canonical_Smiles>
COc1ccc(CC2=N(C)C=Cc3cc(OC)c(OC)cc23)cc1Oc4ccc(CC5=N(C)C=Cc6cc(OC)c(OC)cc56)cc4

> <MMDid>
40607

> <Molecular_Formula>
C39H40N2O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.288638

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
   -0.2931    0.7069    0.0000 C   0  0
   -1.0103    1.1241    0.0000 C   0  0
   -0.2931   -0.1172    0.0000 C   0  0
    0.3207    1.2552    0.0000 C   0  0  2  0  0  0
   -1.7310    0.7138    0.0000 C   0  0
   -0.8345    1.9345    0.0000 C   0  0
   -1.0138   -0.5310    0.0000 N   0  0
   -0.0103    2.0172    0.0000 C   0  0
    1.0345    0.8448    0.0000 C   0  0
   -1.7310   -0.1172    0.0000 C   0  0
   -2.4517    1.1241    0.0000 C   0  0
   -1.0138   -1.3586    0.0000 C   0  0
   -0.3000   -1.7724    0.0000 C   0  0
    0.4138   -1.3586    0.0000 C   0  0
    0.4207   -0.5345    0.0000 C   0  0
    1.1207   -1.7724    0.0000 C   0  0
    1.1345   -0.1276    0.0000 C   0  0
    1.8379   -1.3690    0.0000 C   0  0
    1.8448   -0.5448    0.0000 C   0  0
    2.5552   -0.1207    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  4  9  1  6
  5 10  2  0
  5 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 19 20  1  0
  6  8  1  0
  7 10  1  0
 18 19  1  0
M  END
> <Source_Id>
6980

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-(p-Hydroxyphenethyl)actinidine"

> <Canonical_Smiles>
C[C@H]1CCC2=C1C=N(CCc3ccc(O)cc3)C=C2C

> <MMDid>
40608

> <Molecular_Formula>
C18H22NO

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.170139

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    1.7621    0.4793    0.0000 N   0  0
    1.0448    0.0655    0.0000 C   0  0
    2.4793    0.0621    0.0000 C   0  0
    1.1690    1.0655    0.0000 C   0  0
    2.3483    1.0655    0.0000 C   0  0
    0.3276    0.4828    0.0000 C   0  0
   -0.3862    0.0724    0.0000 C   0  0
   -0.3862   -0.7586    0.0000 C   0  0
   -1.0966    0.4862    0.0000 C   0  0
   -1.0966   -1.1724    0.0000 C   0  0
   -1.8172    0.0724    0.0000 C   0  0
   -1.8172   -0.7586    0.0000 C   0  0
   -2.5379   -1.1655    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 11 12  1  0
M  END
> <Source_Id>
7565

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Candicine"

> <Canonical_Smiles>
CN(C)(C)CCc1ccc(O)cc1

> <MMDid>
40609

> <Molecular_Formula>
C11H18NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.138839

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
   14.9172  -15.8375    0.0000 N   0  0
   14.9172  -14.1792    0.0000 C   0  0
   14.2010  -14.5917    0.0000 C   0  0
   14.2045  -15.4209    0.0000 C   0  0
   13.4877  -15.8406    0.0000 C   0  0
   12.7673  -15.4270    0.0000 C   0  0
   12.7637  -14.5978    0.0000 C   0  0
   13.4806  -14.1823    0.0000 C   0  0
   15.6375  -15.4209    0.0000 C   0  0
   15.6380  -14.5958    0.0000 C   0  0
   16.4231  -14.3425    0.0000 C   0  0
   16.9051  -15.0112    0.0000 C   0  0  1  0  0  0
   16.4223  -15.6792    0.0000 O   0  0
   14.9209  -13.3542    0.0000 O   0  0
   13.4917  -16.6625    0.0000 O   0  0
   14.2125  -17.0709    0.0000 C   0  0
   14.9250  -16.6667    0.0000 C   0  0
   14.2042  -12.9334    0.0000 C   0  0
   17.7375  -15.0042    0.0000 C   0  0
   18.5667  -15.0042    0.0000 O   0  0
   18.1584  -15.7209    0.0000 C   0  0
   18.1584  -14.2834    0.0000 C   0  0
  3  4  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  4  5  1  0
  2 14  1  0
  5  6  2  0
  5 15  1  0
  6  7  1  0
 15 16  1  0
  2 10  2  0
  7  8  2  0
  1 17  1  0
  8  3  1  0
 14 18  1  0
  1  4  1  0
 12 19  1  6
  3  2  1  0
 19 20  1  0
 19 21  1  0
  9  1  2  0
 19 22  1  0
M  END
> <Source_Id>
7638

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Balfourodinium"

> <Canonical_Smiles>
COC1=C2C[C@@H](OC2=N(C)c3c(OC)cccc13)C(C)(C)O

> <MMDid>
40610

> <Molecular_Formula>
C17H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.154884

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
   10.9542   -7.4583    0.0000 C   0  0
   10.9542   -8.2875    0.0000 C   0  0
   11.6745   -8.7000    0.0000 C   0  0
   11.6745   -7.0417    0.0000 C   0  0
   12.3907   -7.4583    0.0000 C   0  0
   12.3872   -8.2875    0.0000 C   0  0
   13.1040   -8.7030    0.0000 N   0  0
   13.8203   -8.2936    0.0000 C   0  0
   13.8238   -7.4644    0.0000 C   0  0
   13.1111   -7.0447    0.0000 C   0  0
   13.1042   -6.2125    0.0000 O   0  0
   13.0958   -9.5292    0.0000 C   0  0
   12.3863   -5.8059    0.0000 C   0  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  1  2  1  0
  7 12  1  0
  2  3  2  0
 11 13  1  0
M  END
> <Source_Id>
7655

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Echinorine"

> <Canonical_Smiles>
COC1=CC=N(C)c2ccccc12

> <MMDid>
40611

> <Molecular_Formula>
C11H12NO

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.091889

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    5.2338  -12.8708    0.0000 N   0  0
    5.2338  -11.2125    0.0000 C   0  0
    4.5176  -11.6250    0.0000 C   0  0
    4.5212  -12.4542    0.0000 C   0  0
    3.8043  -12.8739    0.0000 C   0  0
    3.0881  -12.4603    0.0000 C   0  0
    3.0845  -11.6311    0.0000 C   0  0
    3.7972  -11.2156    0.0000 C   0  0
    5.9542  -12.4542    0.0000 C   0  0
    5.9561  -11.6247    0.0000 C   0  0
    6.7457  -11.3715    0.0000 C   0  0
    7.2333  -12.0445    0.0000 C   0  0
    6.7426  -12.7152    0.0000 O   0  0
    3.8083  -13.6958    0.0000 O   0  0
    4.5250  -14.1042    0.0000 C   0  0
    5.2375  -10.3875    0.0000 O   0  0
    4.5208   -9.9708    0.0000 C   0  0
    5.2417  -13.7000    0.0000 C   0  0
    2.3708  -11.2167    0.0000 O   0  0
    1.6542  -11.6292    0.0000 C   0  0
    8.0583  -12.0417    0.0000 C   0  0
    8.4708  -12.7583    0.0000 C   0  0
    8.4750  -11.3208    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  4  2  0
  5 14  1  0
  4  5  1  0
 14 15  1  0
  5  6  2  0
  2 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
  1 18  1  0
  8  3  1  0
  7 19  1  0
  9  1  2  0
 19 20  1  0
  1  4  1  0
 12 21  1  0
  3  2  1  0
 21 22  1  0
  2 10  2  0
 21 23  2  0
M  END
> <Source_Id>
7722

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O-Methylptelefolonium"

> <Canonical_Smiles>
COC1=C2CC(OC2=N(C)c3c(OC)cc(OC)cc13)C(=C)C

> <MMDid>
40612

> <Molecular_Formula>
C18H22NO4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.154884

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    6.9583  -12.2417    0.0000 C   0  0
    7.3750  -12.9583    0.0000 C   0  0
    4.1380  -13.0708    0.0000 N   0  0
    4.1380  -11.4125    0.0000 C   0  0
    3.4218  -11.8292    0.0000 C   0  0
    3.4253  -12.6583    0.0000 C   0  0
    2.7085  -13.0739    0.0000 C   0  0
    1.9881  -12.6644    0.0000 C   0  0
    1.9845  -11.8353    0.0000 C   0  0
    2.7014  -11.4156    0.0000 C   0  0
    4.8583  -12.6583    0.0000 C   0  0
    4.8588  -11.8332    0.0000 C   0  0
    5.6439  -11.5758    0.0000 C   0  0
    6.1259  -12.2445    0.0000 C   0  0  1  0  0  0
    5.6431  -12.9125    0.0000 O   0  0
    2.7167  -13.9000    0.0000 O   0  0
    4.1458  -13.9000    0.0000 C   0  0
    4.1417  -10.5875    0.0000 O   0  0
    3.4250  -10.1750    0.0000 C   0  0
    7.3792  -11.5208    0.0000 C   0  0
    7.7875  -12.2375    0.0000 O   0  0
  1  2  1  0
 11  3  2  0
  3  6  1  0
  5  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14  1  1  6
  4 12  2  0
  5  6  2  0
  7 16  1  0
  6  7  1  0
  3 17  1  0
  7  8  2  0
  4 18  1  0
  8  9  1  0
 18 19  1  0
  9 10  2  0
  1 20  1  0
 10  5  1  0
  1 21  1  0
M  END
> <Source_Id>
7724

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pteleatine"

> <Canonical_Smiles>
COC1=C2C[C@@H](OC2=N(C)c3c(O)cccc13)C(C)(C)O

> <MMDid>
40613

> <Molecular_Formula>
C16H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.139234

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    7.4917  -12.2417    0.0000 C   0  0
    7.9042  -12.9583    0.0000 C   0  0
    4.6713  -13.0708    0.0000 N   0  0
    4.6713  -11.4125    0.0000 C   0  0
    3.9551  -11.8292    0.0000 C   0  0
    3.9587  -12.6583    0.0000 C   0  0
    3.2418  -13.0739    0.0000 C   0  0
    2.5214  -12.6644    0.0000 C   0  0
    2.5179  -11.8353    0.0000 C   0  0
    3.2347  -11.4156    0.0000 C   0  0
    5.3875  -12.6583    0.0000 C   0  0
    5.3880  -11.8332    0.0000 C   0  0
    6.1731  -11.5758    0.0000 C   0  0
    6.6593  -12.2445    0.0000 C   0  0  1  0  0  0
    6.1722  -12.9125    0.0000 O   0  0
    4.6792  -13.9000    0.0000 C   0  0
    4.6750  -10.5875    0.0000 O   0  0
    3.9583  -10.1750    0.0000 C   0  0
    7.9083  -11.5208    0.0000 C   0  0
    8.3208  -12.2375    0.0000 O   0  0
    1.8042  -11.4125    0.0000 O   0  0
  1  2  1  0
 11  3  2  0
  3  6  1  0
  5  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14  1  1  6
  4 12  2  0
  5  6  2  0
  3 16  1  0
  6  7  1  0
  4 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
  1 19  1  0
  9 10  2  0
  1 20  1  0
 10  5  1  0
  9 21  1  0
M  END
> <Source_Id>
7725

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ribalinium"

> <Canonical_Smiles>
COC1=C2C[C@@H](OC2=N(C)c3ccc(O)cc13)C(C)(C)O

> <MMDid>
40614

> <Molecular_Formula>
C16H20NO4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.139234

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
    7.9167  -12.0417    0.0000 C   0  0
    8.3333  -12.7583    0.0000 C   0  0
    5.0963  -12.8708    0.0000 N   0  0
    5.0963  -11.2125    0.0000 C   0  0
    4.3801  -11.6250    0.0000 C   0  0
    4.3837  -12.4542    0.0000 C   0  0
    3.6668  -12.8739    0.0000 C   0  0
    2.9464  -12.4603    0.0000 C   0  0
    2.9429  -11.6311    0.0000 C   0  0
    3.6597  -11.2156    0.0000 C   0  0
    5.8167  -12.4542    0.0000 C   0  0
    5.8171  -11.6291    0.0000 C   0  0
    6.6023  -11.3758    0.0000 C   0  0
    7.0843  -12.0445    0.0000 C   0  0  2  0  0  0
    6.6014  -12.7125    0.0000 O   0  0
    5.1042  -13.7000    0.0000 C   0  0
    5.1000  -10.3875    0.0000 O   0  0
    4.3833   -9.9708    0.0000 C   0  0
    8.3375  -11.3208    0.0000 C   0  0
    8.7458  -12.0375    0.0000 O   0  0
    3.6708  -13.6958    0.0000 O   0  0
    4.3875  -14.1042    0.0000 C   0  0
    2.2375  -12.8750    0.0000 O   0  0
    1.5208  -12.4583    0.0000 C   0  0
  5  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14  1  1  1
  4 12  2  0
  5  6  2  0
  3 16  1  0
  6  7  1  0
  4 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
  1 19  1  0
  9 10  2  0
  1 20  1  0
 10  5  1  0
  7 21  1  0
  1  2  1  0
 21 22  1  0
 11  3  2  0
  8 23  1  0
  3  6  1  0
 23 24  1  0
M  END
> <Source_Id>
7735

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Veprisinium"

> <Canonical_Smiles>
COC1=C2C[C@H](OC2=N(C)c3c(OC)c(OC)ccc13)C(C)(C)O

> <MMDid>
40615

> <Molecular_Formula>
C18H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.165449

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    7.4854  -10.2631    0.0000 C   0  0
    6.7807  -10.6551    0.0000 C   0  0
    6.7676  -11.4606    0.0000 C   0  0
    7.4571  -11.8747    0.0000 C   0  0
    8.1576  -11.4826    0.0000 C   0  0
    8.1728  -10.6807    0.0000 C   0  0
    6.0842  -11.8494    0.0000 O   0  0
    7.4438  -12.6787    0.0000 O   0  0
    6.0897  -10.2392    0.0000 O   0  0
    8.8779  -10.2896    0.0000 C   0  0
    9.5681  -10.7067    0.0000 O   0  0
    8.8929   -9.4856    0.0000 O   0  0
    1.6448  -11.7512    0.0000 S   0  0
    0.9331  -11.0873    0.0000 O   0  0
    1.0899  -12.3977    0.0000 O   0  0
    2.4995  -12.3707    0.0000 O   0  0
    2.1812  -11.1311    0.0000 O   0  0
    3.8875  -12.3708    0.0000 C   0  0  2  0  0  0
    3.8875  -13.1792    0.0000 C   0  0  2  0  0  0
    4.5870  -13.5792    0.0000 C   0  0  1  0  0  0
    5.2824  -13.1792    0.0000 C   0  0  2  0  0  0
    5.2824  -12.3708    0.0000 C   0  0  1  0  0  0
    4.5870  -11.9708    0.0000 O   0  0
    3.1941  -11.9705    0.0000 C   0  0
    3.1941  -13.5795    0.0000 O   0  0
    4.5881  -14.3833    0.0000 O   0  0
    5.9805  -13.5786    0.0000 O   0  0
 13 14  2  0
  3  7  1  0
 13 15  2  0
  1  2  2  0
 13 16  1  0
  4  8  1  0
 13 17  1  0
  2  3  1  0
  2  9  1  0
  3  4  2  0
  6 10  1  0
  4  5  1  0
 10 11  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  5  6  2  0
 18 24  1  1
 10 12  1  0
 19 25  1  6
  6  1  1  0
 20 26  1  1
 21 27  1  6
 22  7  1  1
 24 16  1  0
M  END
> <Source_Id>
7827

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Turgorin"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](Oc2c(O)cc(cc2O)C(=O)O)[C@@H]1O

> <MMDid>
40616

> <Molecular_Formula>
C13H16O13S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.031166

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    4.3626  -13.4917    0.0000 C   0  0
    4.3626  -14.2958    0.0000 C   0  0
    5.0663  -14.7042    0.0000 C   0  0
    5.7657  -14.2958    0.0000 C   0  0
    5.7657  -13.4917    0.0000 C   0  0
    5.0663  -13.0875    0.0000 C   0  0
    5.9893  -12.1692    0.0000 C   0  0
    6.4032  -12.8629    0.0000 C   0  0
    7.2128  -12.8460    0.0000 C   0  0
    7.6051  -12.1375    0.0000 C   0  0
    7.1829  -11.4479    0.0000 C   0  0
    6.3769  -11.4627    0.0000 C   0  0
    4.3667  -10.0292    0.0000 C   0  0
    4.3667  -10.8333    0.0000 C   0  0
    5.0662  -11.2375    0.0000 C   0  0
    5.7657  -10.8333    0.0000 C   0  0
    5.7657  -10.0292    0.0000 C   0  0
    5.0662   -9.6208    0.0000 C   0  0
    2.5227  -12.1850    0.0000 C   0  0
    2.9441  -12.8750    0.0000 C   0  0
    3.7538  -12.8631    0.0000 C   0  0
    4.1385  -12.1549    0.0000 C   0  0
    3.7253  -11.4608    0.0000 C   0  0
    2.9151  -11.4788    0.0000 C   0  0
    5.0625  -12.1666    0.0000 P   0  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 12  7  1  0
 22 25  1  0
 15 25  1  0
  7 25  1  0
  6 25  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
M  END
> <Source_Id>
8134

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetraphenylphosphonium"

> <Canonical_Smiles>
c1ccc(cc1)P(c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
40617

> <Molecular_Formula>
C24H21P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.138087

$$$$

  SciTegic01210911002D

 32 36  0  0  1  0            999 V2000
    5.7035  -10.3067    0.0000 C   0  0  1  0  0  0
    5.7035  -11.1192    0.0000 C   0  0  1  0  0  0
    6.4114  -11.5233    0.0000 O   0  0
    7.1109  -11.1192    0.0000 C   0  0  1  0  0  0
    7.1109  -10.3067    0.0000 C   0  0  2  0  0  0
    6.4114   -9.8983    0.0000 C   0  0  2  0  0  0
    6.4124   -9.0858    0.0000 O   0  0
    7.8173  -11.5228    0.0000 C   0  0
    7.8173   -9.8989    0.0000 O   0  0
    5.0017   -9.8980    0.0000 O   0  0
    4.9559  -11.5112    0.0000 O   0  0
    0.7625  -13.9375    0.0000 C   0  0
    0.7625  -14.7500    0.0000 C   0  0
    1.4704  -15.1541    0.0000 C   0  0
    1.4704  -13.5291    0.0000 C   0  0
    2.1699  -13.9375    0.0000 C   0  0
    2.1663  -14.7500    0.0000 C   0  0
    2.8707  -15.1572    0.0000 C   0  0
    3.5744  -14.7561    0.0000 C   0  0
    0.0607  -15.1545    0.0000 O   0  0
    2.8778  -13.5322    0.0000 C   0  0  2  0  0  0
    3.5745  -13.9453    0.0000 C   0  0  2  0  0  0
    3.5880  -12.3246    0.0000 C   0  0
    2.8845  -12.7219    0.0000 C   0  0
    4.2889  -12.7335    0.0000 C   0  0  1  0  0  0
    4.2789  -13.5414    0.0000 C   0  0  1  0  0  0
    5.6748  -13.5586    0.0000 C   0  0
    5.6847  -12.7508    0.0000 C   0  0
    4.9918  -12.3362    0.0000 C   0  0  2  0  0  0
    4.2998  -11.9275    0.0000 C   0  0
    8.5190  -11.1181    0.0000 O   0  0
    7.8179  -12.3353    0.0000 O   0  0
  2  3  1  0
  5  9  1  6
 16 17  2  0
 17 18  1  0
 18 19  1  0
 22 19  1  6
 21 16  1  0
  3  4  1  0
 13 20  1  0
  1 10  1  6
  4  5  1  0
  2 11  1  1
  5  6  1  0
 21 22  1  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 21 24  1  1
  6  1  1  0
  6  7  1  1
 12 13  1  0
 13 14  2  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  1
 14 17  1  0
 25 30  1  1
 29 11  1  1
 16 15  1  0
  8 31  1  0
 15 12  2  0
  8 32  2  0
  1  2  1  0
  4  8  1  1
M  END
> <Source_Id>
8207

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17beta-Estradiol 17-(beta-D-glucuronide)"

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
40618

> <Molecular_Formula>
C24H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.20972

$$$$

  SciTegic01210911002D

 54 61  0  0  1  0            999 V2000
    6.8252   -5.0901    0.0000 C   0  0  2  0  0  0
    7.5334   -5.5073    0.0000 C   0  0  2  0  0  0
    6.8343   -4.2662    0.0000 O   0  0
    6.1081   -5.4926    0.0000 C   0  0
    8.2536   -5.1065    0.0000 C   0  0  1  0  0  0
    7.5274   -6.3328    0.0000 O   0  0
    7.5514   -3.8596    0.0000 C   0  0  2  0  0  0
    6.0944   -6.3176    0.0000 O   0  0
    5.3970   -5.0736    0.0000 O   0  0
    8.2595   -4.2809    0.0000 C   0  0  2  0  0  0
    8.9617   -5.5237    0.0000 O   0  0
    8.9797   -3.8761    0.0000 O   0  0
    7.5527   -3.0375    0.0000 O   0  0
    7.5355   -0.0542    0.0000 C   0  0  2  0  0  0
    6.8776    0.3217    0.0000 C   0  0
    8.1934    0.3286    0.0000 C   0  0  2  0  0  0
    7.5424   -0.8017    0.0000 C   0  0
    6.8707    1.0762    0.0000 C   0  0
    6.2266   -0.0508    0.0000 C   0  0
    8.1831    1.0900    0.0000 C   0  0  1  0  0  0
    8.9168    0.1044    0.0000 C   0  0
    6.8983   -1.1810    0.0000 C   0  0
    8.1831   -1.1707    0.0000 C   0  0
    7.5217    1.4616    0.0000 C   0  0  2  0  0  0
    6.2197    1.4478    0.0000 C   0  0
    5.5714    0.3251    0.0000 C   0  0
    8.9030    1.3306    0.0000 C   0  0
    9.3547    0.7176    0.0000 O   0  0
    9.1616   -0.5983    0.0000 O   0  0
    6.8948   -1.9251    0.0000 C   0  0
    8.1934   -1.9148    0.0000 C   0  0
    6.8810    2.7402    0.0000 O   0  0
    5.5714    1.0693    0.0000 C   0  0
    4.8617    0.0941    0.0000 O   0  0
    7.5492   -2.2900    0.0000 C   0  0
    6.2508   -2.3003    0.0000 O   0  0
    8.8409   -2.2796    0.0000 O   0  0
    6.2059    2.2781    0.0000 C   0  0
    4.8617    1.2927    0.0000 O   0  0
    4.4315    0.7003    0.0000 C   0  0
    5.6025   -1.9320    0.0000 C   0  0
    9.4858   -1.9044    0.0000 C   0  0
    5.6128    2.9775    0.0000 O   0  0
    5.4100    2.5609    0.0000 C   0  0
    4.3832    2.5954    0.0000 C   0  0
    4.0625    2.1609    0.0000 C   0  0
    5.4100    1.8168    0.0000 O   0  0
    3.5736    2.8333    0.0000 C   0  0
    3.7839    3.2499    0.0000 C   0  0
    3.3391    2.3574    0.0000 O   0  0
    2.2294    2.4333    0.0000 O   0  0
    2.5501    2.8678    0.0000 O   0  0
    1.7405    3.0982    0.0000 C   0  0
    0.9964    3.0982    0.0000 C   0  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  5 11  1  1
  7 13  1  1
 10 12  1  6
  7 10  1  0
  1  2  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  6
 17 22  1  0
 17 23  2  0
 18 24  1  0
 18 25  1  0
 19 26  2  0
 20 27  1  1
 21 28  1  0
 21 29  2  0
 22 30  2  0
 23 31  1  0
 24 32  1  1
 25 33  2  0
 26 34  1  0
 30 35  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  0
 33 39  1  0
 34 40  1  0
 35 13  1  0
 36 41  1  0
 37 42  1  0
 38 43  1  0
 38 44  1  0
 43 45  1  0
 44 46  1  0
 44 47  1  0
 45 48  1  0
 45 49  1  0
 46 50  1  0
 48 51  1  0
 49 52  1  0
 51 53  1  0
 53 54  1  0
 20 24  1  0
 26 33  1  0
 27 28  1  0
 31 35  2  0
 39 40  1  0
 46 48  1  0
 52 53  1  0
M  END
> <Source_Id>
8213

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glucuronosyletoposide"

> <Canonical_Smiles>
COc1cc(cc(OC)c1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]3[C@@H]4[C@H](COC4=O)[C@H](OC5OC6COC(C)OC6C(O)C5O)c7cc8OCOc8cc37

> <MMDid>
40619

> <Molecular_Formula>
C35H40O19

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
764.216385

$$$$

  SciTegic01210911002D

 40 44  0  0  1  0            999 V2000
   13.6266   -8.4280    0.0000 O   0  0
   12.9260   -9.7124    0.0000 O   0  0
   12.9260  -10.5291    0.0000 C   0  0  1  0  0  0
   13.6339  -10.9333    0.0000 C   0  0  2  0  0  0
   14.3418  -10.5291    0.0000 C   0  0  1  0  0  0
   14.3418   -9.7124    0.0000 C   0  0  2  0  0  0
   13.6339   -9.3000    0.0000 C   0  0  2  0  0  0
   12.2202  -10.9337    0.0000 C   0  0
   11.5096  -10.5299    0.0000 O   0  0
   12.2206  -11.7504    0.0000 O   0  0
   13.6350  -11.7500    0.0000 O   0  0
   15.0482  -10.9328    0.0000 O   0  0
   15.0482   -9.3005    0.0000 O   0  0
   14.3266   -6.3878    0.0000 C   0  0  1  0  0  0
   15.0376   -5.9767    0.0000 C   0  0  1  0  0  0
   13.6259   -5.9802    0.0000 C   0  0  1  0  0  0
   14.3266   -7.1988    0.0000 C   0  0
   15.0480   -5.1760    0.0000 C   0  0  1  0  0  0
   16.4142   -5.9940    0.0000 C   0  0
   12.9113   -6.3878    0.0000 C   0  0  2  0  0  0
   13.6259   -5.1656    0.0000 C   0  0
   13.6259   -7.5988    0.0000 C   0  0  1  0  0  0
   15.7411   -4.7932    0.0000 C   0  0  2  0  0  0
   14.3266   -4.7656    0.0000 C   0  0
   15.0583   -4.3684    0.0000 C   0  0
   16.4211   -5.1967    0.0000 C   0  0
   12.9044   -7.1885    0.0000 C   0  0  2  0  0  0
   12.2141   -5.9802    0.0000 C   0  0
   12.9113   -5.5698    0.0000 C   0  0
   15.7549   -3.9857    0.0000 C   0  0  1  0  0  0
   12.2038   -7.5885    0.0000 C   0  0
   11.4996   -6.3878    0.0000 C   0  0
   16.4591   -3.5884    0.0000 C   0  0
   15.0549   -3.3918    0.0000 C   0  0
   11.4892   -7.1885    0.0000 C   0  0  1  0  0  0
   17.1529   -4.0064    0.0000 C   0  0
   10.7747   -7.5885    0.0000 O   0  0
   17.8605   -3.6132    0.0000 C   0  0
   18.5543   -4.0270    0.0000 O   0  0
   17.8708   -2.8056    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  3  8  1  1
  8  9  1  0
  8 10  2  0
  4 11  1  6
  5 12  1  1
  6 13  1  6
  7  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  6
 15 18  1  0
 15 19  1  1
 16 20  1  0
 16 21  1  1
 17 22  1  0
 18 23  1  0
 18 24  1  0
 18 25  1  1
 19 26  1  0
 20 27  1  0
 20 28  1  0
 20 29  1  1
 23 30  1  0
 27 31  1  6
 28 32  1  0
 30 33  1  0
 30 34  1  6
 31 35  1  0
 33 36  1  0
 35 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  2  0
 21 24  1  0
 22 27  1  0
 23 26  1  1
 32 35  1  0
 22  1  1  6
M  END
> <Source_Id>
8214

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6alpha-Glucuronosylhyodeoxycholate"

> <Canonical_Smiles>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

> <MMDid>
40620

> <Molecular_Formula>
C30H48O10

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.32475

$$$$

  SciTegic01210911002D

 36 40  0  0  1  0            999 V2000
   18.5524   -8.3462    0.0000 O   0  0
   17.7248   -8.3427    0.0000 S   0  0
   17.7179   -7.5151    0.0000 O   0  0
   17.7179   -9.1668    0.0000 O   0  0
   16.8973   -8.3427    0.0000 O   0  0
   24.1952   -3.4984    0.0000 C   0  0  1  0  0  0
   24.1952   -4.3109    0.0000 C   0  0  1  0  0  0
   24.9031   -4.7150    0.0000 O   0  0
   25.6026   -4.3109    0.0000 C   0  0  1  0  0  0
   25.6026   -3.4984    0.0000 C   0  0  2  0  0  0
   24.9031   -3.0900    0.0000 C   0  0  2  0  0  0
   24.9041   -2.2775    0.0000 O   0  0
   26.3090   -4.7145    0.0000 C   0  0
   26.3090   -3.0906    0.0000 O   0  0
   23.4934   -3.0897    0.0000 O   0  0
   23.4476   -4.7029    0.0000 O   0  0
   19.2542   -7.1292    0.0000 C   0  0
   19.2542   -7.9417    0.0000 C   0  0
   19.9621   -8.3458    0.0000 C   0  0
   19.9621   -6.7208    0.0000 C   0  0
   20.6616   -7.1292    0.0000 C   0  0
   20.6580   -7.9417    0.0000 C   0  0
   21.3624   -8.3489    0.0000 C   0  0
   22.0661   -7.9478    0.0000 C   0  0
   21.3695   -6.7239    0.0000 C   0  0  2  0  0  0
   22.0662   -7.1370    0.0000 C   0  0  2  0  0  0
   22.0797   -5.5163    0.0000 C   0  0
   21.3762   -5.9136    0.0000 C   0  0
   22.7806   -5.9252    0.0000 C   0  0  1  0  0  0
   22.7706   -6.7331    0.0000 C   0  0  1  0  0  0
   24.1665   -6.7503    0.0000 C   0  0
   24.1764   -5.9425    0.0000 C   0  0
   23.4835   -5.5279    0.0000 C   0  0  2  0  0  0
   22.7915   -5.1192    0.0000 C   0  0
   27.0107   -4.3098    0.0000 O   0  0
   26.3096   -5.5270    0.0000 O   0  0
  2  5  2  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  7  8  1  0
 10 14  1  6
 21 22  2  0
 22 23  1  0
 23 24  1  0
 26 24  1  6
 25 21  1  0
  8  9  1  0
 18  1  1  0
  6 15  1  6
  9 10  1  0
  7 16  1  1
 10 11  1  0
 25 26  1  0
 26 30  1  0
 29 27  1  0
 27 28  1  0
 25 28  1  1
 11  6  1  0
 11 12  1  1
 17 18  1  0
 18 19  2  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 30 31  1  1
 19 22  1  0
 29 34  1  1
 33 16  1  1
 21 20  1  0
 13 35  1  0
 20 17  2  0
 13 36  2  0
  6  7  1  0
  9 13  1  1
M  END
> <Source_Id>
8252

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)"

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
40621

> <Molecular_Formula>
C24H32O11S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
528.166536

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
   -0.7958   -5.5083    0.0000 C   0  0
   -0.7958   -6.3375    0.0000 C   0  0
   -0.0755   -6.7542    0.0000 C   0  0
    0.6407   -6.3375    0.0000 C   0  0
    0.6407   -5.5083    0.0000 C   0  0
   -0.0755   -5.0958    0.0000 C   0  0
    1.3596   -5.0964    0.0000 C   0  0
    2.0767   -5.5104    0.0000 C   0  0
    2.7957   -5.0984    0.0000 C   0  0
    2.7963   -4.2692    0.0000 N   0  0
    2.0780   -3.8520    0.0000 C   0  0
    1.3590   -4.2682    0.0000 C   0  0
    3.5153   -3.8531    0.0000 C   0  0
  5  7  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 10 13  1  0
M  END
> <Source_Id>
8272

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Methyl-4-phenylpyridinium"

> <Canonical_Smiles>
CN1=CC=C(C=C1)c2ccccc2

> <MMDid>
40622

> <Molecular_Formula>
C12H12N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.096974

$$$$

  SciTegic01210911002D

 33 37  0  0  1  0            999 V2000
   16.9934  -13.4538    0.0000 C   0  0  1  0  0  0
   16.9934  -14.2580    0.0000 C   0  0  1  0  0  0
   17.6971  -14.6579    0.0000 O   0  0
   18.3883  -14.2580    0.0000 C   0  0  1  0  0  0
   18.3883  -13.4538    0.0000 C   0  0  2  0  0  0
   17.6971  -13.0496    0.0000 C   0  0  2  0  0  0
   17.6981  -12.2412    0.0000 O   0  0
   19.0864  -14.6574    0.0000 C   0  0
   19.0864  -13.0502    0.0000 O   0  0
   16.2999  -13.0493    0.0000 O   0  0
   16.2541  -14.6458    0.0000 O   0  0
   19.7839  -14.2569    0.0000 O   0  0
   19.0870  -15.4616    0.0000 O   0  0
   15.5514  -15.8711    0.0000 C   0  0  1  0  0  0
   15.5514  -16.6878    0.0000 C   0  0  1  0  0  0
   16.9629  -16.6878    0.0000 C   0  0
   16.9629  -15.8711    0.0000 C   0  0  2  0  0  0
   16.2591  -15.4628    0.0000 C   0  0  2  0  0  0
   12.0083  -17.0792    0.0000 C   0  0
   12.0083  -17.8959    0.0000 C   0  0
   12.7203  -18.3042    0.0000 C   0  0
   12.7203  -16.6709    0.0000 C   0  0
   13.4240  -17.0792    0.0000 C   0  0
   13.4205  -17.8959    0.0000 C   0  0
   14.1249  -18.3072    0.0000 C   0  0
   14.8369  -17.9020    0.0000 C   0  0
   14.1319  -16.6739    0.0000 C   0  0  2  0  0  0
   14.8369  -17.0870    0.0000 C   0  0  2  0  0  0
   14.8504  -15.4580    0.0000 C   0  0
   14.1387  -15.8594    0.0000 C   0  0
   11.2999  -18.3000    0.0000 O   0  0
   15.5459  -15.0541    0.0000 C   0  0
   17.6708  -15.4584    0.0000 O   0  0
  8 13  2  0
  1  2  1  0
  4  8  1  1
  2  3  1  0
  5  9  1  6
  3  4  1  0
  1 10  1  6
  4  5  1  0
  2 11  1  1
  5  6  1  0
  6  1  1  0
  6  7  1  1
 17 18  1  0
 18 14  1  0
 15 16  1  1
 19 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 28 26  1  6
 27 23  1  0
 27 28  1  0
 28 15  1  0
 14 29  1  0
 29 30  1  0
 27 30  1  1
 14 15  1  0
 16 17  1  0
 20 31  1  0
 14 32  1  1
 18 11  1  1
  8 12  1  0
 17 33  1  6
M  END
> <Source_Id>
8307

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16alpha,17beta-Estriol 17-(beta-D-glucuronide)"

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
40623

> <Molecular_Formula>
C24H32O9

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.204635

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    3.1250   -2.3708    0.0000 C   0  0  1  0  0  0
    3.1250   -3.2000    0.0000 C   0  0  1  0  0  0
    3.8454   -3.6167    0.0000 C   0  0  2  0  0  0
    4.5615   -3.2000    0.0000 C   0  0  1  0  0  0
    4.5615   -2.3708    0.0000 C   0  0  2  0  0  0
    3.8454   -1.9583    0.0000 C   0  0  2  0  0  0
    5.2805   -1.9589    0.0000 O   0  0
    3.8464   -4.4458    0.0000 O   0  0
    2.4066   -1.9580    0.0000 O   0  0
    3.8464   -1.1292    0.0000 N   0  0
    5.2805   -3.6161    0.0000 O   0  0
    2.4066   -3.6170    0.0000 N   0  0
    6.1083   -1.9583    0.0000 P   0  0
    6.1042   -1.1292    0.0000 O   0  0
    6.9375   -1.9583    0.0000 O   0  0
    6.1112   -2.7875    0.0000 O   0  0
    3.1292   -0.7167    0.0000 C   0  0
    2.4154   -1.1304    0.0000 N   0  0
    3.1278    0.1083    0.0000 N   0  0
  3  4  1  0
  6 10  1  1
  4  5  1  0
  4 11  1  1
  5  6  1  0
  2 12  1  1
  6  1  1  0
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  5  7  1  6
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  1  2  1  0
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  3  8  1  6
 10 17  1  0
  2  3  1  0
 17 18  1  0
  1  9  1  6
 17 19  2  0
M  END
> <Source_Id>
8311

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N1-Amidinostreptamine 6-phosphate"

> <Canonical_Smiles>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@H]1O

> <MMDid>
40624

> <Molecular_Formula>
C7H17N4O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.083488

$$$$

  SciTegic01210911002D

 44 49  0  0  1  0            999 V2000
    7.5761   -5.3824    0.0000 N   0  0
    6.8705   -5.7973    0.0000 C   0  0
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   15.0322   -6.9959    0.0000 C   0  0
   15.1935   -5.5392    0.0000 O   0  0
   14.5497   -7.6679    0.0000 C   0  0
   15.8609   -6.9826    0.0000 C   0  0
   14.8910   -8.4253    0.0000 C   0  0  2  0  0  0
   15.7118   -8.4873    0.0000 C   0  0
   14.0318   -8.3302    0.0000 C   0  0
   15.2502   -9.2092    0.0000 O   0  0
   16.0757   -9.3043    0.0000 O   0  0
   13.5173   -9.0287    0.0000 C   0  0
   13.3825   -6.8323    0.0000 C   0  0
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   11.1636   -6.5977    0.0000 C   0  0
   11.1540   -5.7741    0.0000 C   0  0
   10.4397   -5.3649    0.0000 C   0  0
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    9.7403   -6.6070    0.0000 C   0  0
   10.4505   -7.0120    0.0000 C   0  0
    9.0134   -5.3720    0.0000 O   0  0
   11.8616   -4.5225    0.0000 C   0  0
   11.1393   -4.1165    0.0000 C   0  0
    8.2977   -5.7939    0.0000 C   0  0
    8.3037   -6.6230    0.0000 O   0  0
   16.2618   -6.2574    0.0000 O   0  0
   16.1863   -7.8083    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 25 14  2  0
 25 26  1  0
 26 27  1  0
 27 29  1  0
 28 25  1  0
 13 15  1  0
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 15 18  1  0
 28 29  2  0
 29 30  1  0
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 32 31  2  0
 31 28  1  0
 17 19  1  0
 19 20  1  0
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 19 22  1  1
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 32 33  1  0
 33 34  1  0
 34 35  2  0
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 37 32  1  0
 21 24  1  0
 15 17  2  0
 26 13  1  0
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 10 11  1  0
 30 39  1  0
 11 12  1  0
 39 40  1  0
 38 41  1  0
 41  1  1  0
  1  2  1  0
 41 42  2  0
  1  6  1  0
 18 43  1  0
  2  3  1  0
 20 44  1  0
M  END
> <Source_Id>
8324

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CPT-11 carboxylate form"

> <Canonical_Smiles>
CCc1c2CN3C(=O)C(=C(C=C3c2nc4ccc(OC(=O)N5CCC(CC5)N6CCCCC6)cc14)[C@@](O)(CC)C(=O)O)CO

> <MMDid>
40625

> <Molecular_Formula>
C33H40N4O7

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.289701

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
   10.2944   -6.4594    0.0000 C   0  0
    9.3398   -7.7893    0.0000 C   0  0
   10.6315   -7.2042    0.0000 C   0  0
   10.7929   -5.7597    0.0000 O   0  0
   10.1573   -7.8676    0.0000 C   0  0
   11.4483   -7.2404    0.0000 C   0  0
   10.4904   -8.6166    0.0000 C   0  0  2  0  0  0
   11.3028   -8.6786    0.0000 C   0  0
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   11.6667   -9.4872    0.0000 O   0  0
    9.1333   -9.2158    0.0000 C   0  0
    8.9985   -7.0402    0.0000 C   0  0
    9.4766   -6.3738    0.0000 N   0  0
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    8.2155   -6.7918    0.0000 C   0  0
    8.2100   -5.9741    0.0000 C   0  0
    7.5017   -5.5763    0.0000 C   0  0
    7.5128   -7.2076    0.0000 N   0  0
    6.8046   -6.8056    0.0000 C   0  0
    6.7950   -5.9904    0.0000 C   0  0
    6.0891   -5.5896    0.0000 C   0  0
    5.3843   -5.9998    0.0000 C   0  0
    5.3897   -6.8149    0.0000 C   0  0
    6.0999   -7.2199    0.0000 C   0  0
    4.6710   -5.5967    0.0000 O   0  0
    7.4943   -4.7554    0.0000 C   0  0
    6.7803   -4.3494    0.0000 C   0  0
   11.8290   -7.9681    0.0000 O   0  0
   11.8918   -6.5489    0.0000 O   0  0
 14 15  1  0
 15 17  1  0
 16 13  1  0
  1  3  1  0
  1  4  2  0
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  3  6  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 20 19  2  0
 19 16  1  0
  5  7  1  0
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  7  9  1  6
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 20 21  1  0
 21 22  1  0
 22 23  2  0
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 24 25  2  0
 25 20  1  0
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  3  5  2  0
 29  8  1  0
 14  1  1  0
 23 26  1  0
 18 27  1  0
 13  2  2  0
 27 28  1  0
 13 14  1  0
  6 30  1  0
M  END
> <Source_Id>
8325

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"SN-38 carboxylate form"

> <Canonical_Smiles>
CCc1c2CN3C(=O)C(=C(C=C3c2nc4ccc(O)cc14)[C@@](O)(CC)C(=O)O)CO

> <MMDid>
40626

> <Molecular_Formula>
C22H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.147788

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
    7.5294   -4.9633    0.0000 O   0  0
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   12.2190   -7.1684    0.0000 C   0  0
   13.5190   -6.5792    0.0000 C   0  0
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   14.3400   -6.6154    0.0000 C   0  0
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M  END
> <Source_Id>
8334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"SN38 glucuronide carboxylate form"

> <Canonical_Smiles>
CCc1c2CN3C(=O)C(=C(C=C3c2nc4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc14)[C@@](O)(CC)C(=O)O)CO

> <MMDid>
40627

> <Molecular_Formula>
C28H30N2O12

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
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> <O_Count>
12

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Nb_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

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0

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0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.179878

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    4.0645  -11.1500    0.0000 C   0  0
    4.7664  -10.7458    0.0000 O   0  0
    3.3583  -10.7458    0.0000 C   0  0
    3.3583  -11.5583    0.0000 C   0  0
    3.3583  -12.3750    0.0000 C   0  0
    4.0703  -12.7750    0.0000 C   0  0  2  0  0  0
    4.7741  -12.3750    0.0000 C   0  0
    4.7761  -11.5591    0.0000 C   0  0
    4.0714  -13.5917    0.0000 C   0  0
    3.3616  -14.0092    0.0000 C   0  0
    4.7781  -14.0074    0.0000 C   0  0
    5.4832  -11.1442    0.0000 O   0  0
    5.6322  -12.0137    0.0000 O   0  0
  1  3  1  0
  1  2  1  0
  4  1  1  0
  4  5  1  0
  6  9  1  6
  5  6  1  0
  9 10  1  0
  6  7  1  0
  9 11  2  0
  7  8  1  0
  8 12  2  0
  8 13  1  0
M  END
> <Source_Id>
8358

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3R)-6-Hydroxy-3-isopropenyl-heptanoate"

> <Canonical_Smiles>
CC(O)CC[C@H](CC(=O)O)C(=C)C

> <MMDid>
40628

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

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0

> <O_Count>
3

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0

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0

> <Na_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Nb_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <I_Count>
0

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0

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0

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0

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0

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0

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0

> <Nd_Count>
0

> <Pm_Count>
0

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0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    4.7782  -11.3792    0.0000 C   0  0
    5.4594  -11.8500    0.0000 O   0  0
    4.0644  -10.9667    0.0000 C   0  0
    3.3458  -10.5501    0.0000 C   0  0
    4.7831  -10.5501    0.0000 O   0  0
    3.3458  -11.3792    0.0000 C   0  0
    3.3458  -12.2042    0.0000 C   0  0
    4.0621  -12.6167    0.0000 C   0  0  2  0  0  0
    4.7782  -12.2042    0.0000 C   0  0
    5.4927  -10.9667    0.0000 O   0  0
    4.0631  -13.4417    0.0000 C   0  0
    3.3491  -13.8551    0.0000 C   0  0
    4.7822  -13.8533    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  1 10  2  0
  8  9  1  0
  8 11  1  6
  9  1  1  0
 11 12  1  0
 11 13  2  0
  6  3  1  0
M  END
> <Source_Id>
8359

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3R)-3-Isopropenyl-6-oxoheptanoate"

> <Canonical_Smiles>
CC(=O)CC[C@H](CC(=O)O)C(=C)C

> <MMDid>
40629

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Hg_Count>
0

> <Tl_Count>
0

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0

> <Bi_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <Pa_Count>
0

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0

> <Np_Count>
0

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0

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0

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0

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0

> <Cf_Count>
0

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0

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0

> <Md_Count>
0

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0

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0

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0

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0

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0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    5.4748  -11.1458    0.0000 C   0  0
    6.1767  -10.7375    0.0000 O   0  0
    3.8625  -11.5500    0.0000 C   0  0
    4.5686  -11.1458    0.0000 C   0  0
    4.5686  -10.3333    0.0000 C   0  0
    3.8625  -12.3625    0.0000 C   0  0
    4.5686  -12.7708    0.0000 C   0  0  1  0  0  0
    5.9767  -12.7708    0.0000 O   0  0
    4.5686  -13.5833    0.0000 C   0  0
    3.8625  -13.9875    0.0000 C   0  0
    5.2706  -13.9875    0.0000 C   0  0
    5.2706  -12.3625    0.0000 C   0  0
    5.9633  -11.8802    0.0000 O   0  0
  6  7  1  0
  7 12  1  0
  4  1  1  0
 12  8  1  0
  7  9  1  6
  4  5  1  0
  9 10  1  0
  1  2  2  0
  9 11  2  0
  3  6  1  0
  3  4  1  0
  1 13  1  0
M  END
> <Source_Id>
8360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate"

> <Canonical_Smiles>
CC(CC[C@H](CO)C(=C)C)C(=O)O

> <MMDid>
40630

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <K_Count>
0

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0

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0

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0

> <V_Count>
0

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0

> <Mn_Count>
0

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0

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0

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0

> <Cu_Count>
0

> <Zn_Count>
0

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0

> <Ge_Count>
0

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0

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0

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0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

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0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

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0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

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0

> <Lr_Count>
0

> <Z_Count>
0

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0

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0

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0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    3.8395  -10.9625    0.0000 C   0  0
    4.5414  -10.5625    0.0000 O   0  0
    3.1375  -11.3708    0.0000 C   0  0
    3.1375  -12.1833    0.0000 C   0  0
    3.8453  -12.5792    0.0000 C   0  0  1  0  0  0
    4.5491  -12.1833    0.0000 C   0  0
    4.5511  -11.3716    0.0000 C   0  0
    5.2540  -10.9567    0.0000 O   0  0
    5.4030  -11.8220    0.0000 O   0  0
    3.1333  -10.5583    0.0000 C   0  0
    3.8464  -13.3959    0.0000 C   0  0
    3.1408  -13.8092    0.0000 C   0  0
    4.5628  -13.8008    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  5 11  1  1
  1  2  1  0
 11 12  1  0
  3  1  1  0
 11 13  2  0
M  END
> <Source_Id>
8371

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-6-Hydroxy-3-isopropenyl-heptanoate"

> <Canonical_Smiles>
CC(O)CC[C@@H](CC(=O)O)C(=C)C

> <MMDid>
40631

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <K_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Cu_Count>
0

> <Zn_Count>
0

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0

> <Ge_Count>
0

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0

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0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    0.7615   -0.9917    0.0000 C   0  0
    1.4427   -1.4625    0.0000 O   0  0
    0.0477   -0.5792    0.0000 C   0  0
   -0.6709   -0.1626    0.0000 C   0  0
    0.7664   -0.1626    0.0000 O   0  0
   -0.6709   -0.9917    0.0000 C   0  0
   -0.6709   -1.8167    0.0000 C   0  0
    0.0454   -2.2292    0.0000 C   0  0  1  0  0  0
    0.7615   -1.8167    0.0000 C   0  0
    1.4760   -0.5792    0.0000 O   0  0
    0.0464   -3.0542    0.0000 C   0  0
   -0.6676   -3.4676    0.0000 C   0  0
    0.7655   -3.4658    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  1 10  2  0
  8  9  1  0
  8 11  1  1
  9  1  1  0
 11 12  1  0
 11 13  2  0
  6  3  1  0
M  END
> <Source_Id>
8373

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-3-Isopropenyl-6-oxoheptanoate"

> <Canonical_Smiles>
CC(=O)CC[C@@H](CC(=O)O)C(=C)C

> <MMDid>
40632

> <Molecular_Formula>
C10H16O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.109945

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    4.8290  -11.1500    0.0000 C   0  0
    5.5309  -10.7417    0.0000 O   0  0
    3.2167  -11.5542    0.0000 C   0  0
    3.9228  -11.1500    0.0000 C   0  0
    3.9228  -10.3375    0.0000 C   0  0
    3.2167  -12.3667    0.0000 C   0  0
    3.9228  -12.7750    0.0000 C   0  0  1  0  0  0
    5.3309  -12.7750    0.0000 O   0  0
    4.6248  -12.3667    0.0000 C   0  0
    5.3175  -11.8844    0.0000 O   0  0
    3.9228  -13.5875    0.0000 C   0  0
    3.2167  -13.9917    0.0000 C   0  0
    4.6365  -14.0013    0.0000 C   0  0
  4  1  1  0
  9  8  1  0
  4  5  1  0
  1  2  2  0
  3  6  1  0
  3  4  1  0
  1 10  1  0
  7 11  1  1
  6  7  1  0
 11 12  1  0
  7  9  1  0
 11 13  2  0
M  END
> <Source_Id>
8374

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate"

> <Canonical_Smiles>
CC(CC[C@@H](CO)C(=C)C)C(=O)O

> <MMDid>
40633

> <Molecular_Formula>
C10H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.125595

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
   14.8792  -14.3042    0.0000 C   0  0
   15.5958  -13.8875    0.0000 C   0  0
   16.3125  -14.3000    0.0000 C   0  0
   17.0292  -13.8833    0.0000 C   0  0
   17.7458  -14.2958    0.0000 N   0  0
   18.4625  -13.8792    0.0000 C   0  0
   17.7476  -15.1250    0.0000 C   0  0
   18.4625  -14.7083    0.0000 C   0  0
   16.3143  -15.1292    0.0000 O   0  0
   14.1600  -13.8884    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  2  0
  5  7  1  0
  3  4  1  0
  5  8  1  0
  3  9  2  0
  4  5  1  0
  1 10  1  0
M  END
> <Source_Id>
8402

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Crotono-betaine"

> <Canonical_Smiles>
C\C=C\C(=O)CN(C)(C)C

> <MMDid>
40634

> <Molecular_Formula>
C8H16NO

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.123189

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
   14.8792  -13.8875    0.0000 C   0  0
   15.5958  -13.4708    0.0000 C   0  0
   16.3125  -13.8833    0.0000 C   0  0
   17.0292  -13.4667    0.0000 C   0  0
   17.7458  -13.8792    0.0000 N   0  0
   18.4625  -13.4625    0.0000 C   0  0
   17.7476  -14.7083    0.0000 C   0  0
   18.4625  -14.2917    0.0000 C   0  0
   16.3143  -14.7125    0.0000 O   0  0
   14.1600  -13.4717    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  3  4  1  0
  5  8  1  0
  3  9  2  0
  4  5  1  0
  1 10  1  0
M  END
> <Source_Id>
8403

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Butyro-betaine"

> <Canonical_Smiles>
CCCC(=O)CN(C)(C)C

> <MMDid>
40635

> <Molecular_Formula>
C8H18NO

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.138839

$$$$

  SciTegic01210911002D

 39 41  0  0  1  0            999 V2000
   11.0487  -13.6878    0.0000 S   0  0
   11.0445  -12.8337    0.0000 O   0  0
   10.1987  -13.6837    0.0000 O   0  0
   11.0445  -14.5379    0.0000 O   0  0
   20.7087  -13.3542    0.0000 C   0  0  2  0  0  0
   21.4951  -13.0941    0.0000 N   0  0
   20.0672  -12.8831    0.0000 O   0  0
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M  END
> <Source_Id>
8454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDP-6-sulfoquinovose"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](CS(=O)(=O)O)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O

> <MMDid>
40636

> <Molecular_Formula>
C15H24N2O19P2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

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15

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2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

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0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.016928

$$$$

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M  END
> <Source_Id>
8464

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalt-precorrin 5"

> <Canonical_Smiles>
CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C3=NC12C4=N\C(=C/C5=N[C@@](C)(CC6=C(CCC(=O)O)[C@](C)(CC(=O)O)\C(=C\3)\N6[Co])C(=C5CCC(=O)O)CC(=O)O)\[C@](C)(CCC(=O)O)C4CC(=O)O

> <MMDid>
40637

> <Molecular_Formula>
C45H53CoN4O16

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

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0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.2788612

$$$$

  SciTegic01210911002D

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  4 62  1  0
M  END
> <Source_Id>
8465

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalt-precorrin 6"

> <Canonical_Smiles>
C[C@@]1(CCC(=O)O)C(=C2N=C1CC3=N[C@@](C)(CC4=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N4)\C=C/5\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@@]2(C)N5[Co])C(=C3CCC(=O)O)CC(=O)O)CC(=O)O

> <MMDid>
40638

> <Molecular_Formula>
C44H53CoN4O16

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

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4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.2788612

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
8466

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalt-dihydro-precorrin 6"

> <Canonical_Smiles>
C[C@@]1(CCC(=O)O)[C@@H](CC(=O)O)[C@H]2N=C1CC3=N[C@@](C)(CC4=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N4)\C=C/5\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@@]2(C)N5[Co])C(=C3CCC(=O)O)CC(=O)O

> <MMDid>
40639

> <Molecular_Formula>
C44H55CoN4O16

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
954.2945112

$$$$

  SciTegic01210911002D

 64 68  0  0  1  0            999 V2000
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  4  8  1  0
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  3  7  1  0
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M  END
> <Source_Id>
8468

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalt-precorrin 8"

> <Canonical_Smiles>
CC1C2=N[C@@](C)(CC3=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N3)\C(=C/4\[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)N4[Co])\C)C(=C2CCC(=O)O)C

> <MMDid>
40640

> <Molecular_Formula>
C45H59CoN4O14

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
938.3359812

$$$$

  SciTegic01210911002D

 39 43  0  0  0  0            999 V2000
   18.1380  -16.7708    0.0000 C   0  0
   18.1380  -15.9625    0.0000 C   0  0
   18.8375  -15.5541    0.0000 C   0  0
   19.5329  -15.9625    0.0000 C   0  0
   19.5329  -16.7708    0.0000 C   0  0
   18.8375  -17.1707    0.0000 C   0  0
   16.7541  -13.7625    0.0000 C   0  0
   16.7541  -12.9542    0.0000 C   0  0
   17.4537  -12.5499    0.0000 C   0  0
   17.4537  -14.1666    0.0000 C   0  0
   18.1532  -13.7625    0.0000 C   0  0
   18.1497  -12.9542    0.0000 C   0  0
   18.8457  -12.5468    0.0000 O   0  0
   18.8528  -14.1635    0.0000 C   0  0
   19.5489  -13.7564    0.0000 C   0  0
   19.5414  -12.9502    0.0000 C   0  0
   20.2378  -12.5406    0.0000 C   0  0
   20.9416  -12.9373    0.0000 C   0  0
   20.9491  -13.7435    0.0000 C   0  0
   20.2527  -14.1529    0.0000 C   0  0
   20.2292  -15.5541    0.0000 C   0  0
   20.9292  -15.9667    0.0000 O   0  0
   21.6291  -15.5583    0.0000 C   0  0
   21.6375  -12.5332    0.0000 N   0  0
   16.0459  -12.5540    0.0000 N   0  0
   20.2251  -14.7457    0.0000 O   0  0
   15.3352  -12.9731    0.0000 C   0  0
   14.6170  -12.5672    0.0000 C   0  0
   15.3429  -13.7981    0.0000 O   0  0
   14.6097  -11.7429    0.0000 C   0  0
   13.8914  -11.3370    0.0000 C   0  0
   13.1808  -11.7561    0.0000 C   0  0
   13.1884  -12.5810    0.0000 C   0  0
   13.9067  -12.9869    0.0000 C   0  0
   15.3204  -11.3239    0.0000 O   0  0
   13.8838  -10.5120    0.0000 I   0  0
   12.4627  -11.3501    0.0000 N   0  0
   11.7435  -11.7635    0.0000 N   0  0
   11.0305  -12.1784    0.0000 N   0  0
  4 21  1  0
 11 10  1  0
 21 22  1  0
 10  7  2  0
 22 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 24  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 25  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 21 26  2  0
 25 27  1  0
  1  2  1  0
 27 28  1  0
  2  3  2  0
 27 29  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
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 34 28  1  0
 18 19  1  0
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 19 20  2  0
 31 36  1  0
 20 15  1  0
 32 37  1  0
 14  3  1  0
  9 12  1  0
 37 38  2  0
 38 39  2  0
M  ISO  1  36 125
M  END
> <Source_Id>
8509

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"IAARh123"

> <Canonical_Smiles>
COC(=O)c1ccccc1C2=C3C=CC(=N)C=C3Oc4cc(NC(=O)c5ccc(N=N=N)c([125I])c5O)ccc24

> <MMDid>
40641

> <Molecular_Formula>
C28H19IN5O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.043088

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
   15.6129  -16.2083    0.0000 C   0  0
   15.6129  -15.4042    0.0000 C   0  0
   16.3083  -15.0000    0.0000 C   0  0
   16.9995  -15.4042    0.0000 C   0  0
   16.9995  -16.2083    0.0000 C   0  0
   16.3083  -16.6082    0.0000 C   0  0
   14.2374  -13.2167    0.0000 C   0  0
   14.2374  -12.4126    0.0000 C   0  0
   14.9328  -12.0083    0.0000 C   0  0
   14.9328  -13.6166    0.0000 C   0  0
   15.6281  -13.2167    0.0000 C   0  0
   15.6246  -12.4126    0.0000 C   0  0
   16.3165  -12.0052    0.0000 O   0  0
   16.3236  -13.6135    0.0000 C   0  0
   17.0155  -13.2106    0.0000 C   0  0
   17.0080  -12.4086    0.0000 C   0  0
   17.7002  -11.9990    0.0000 C   0  0
   18.3999  -12.3957    0.0000 C   0  0
   18.4074  -13.1977    0.0000 C   0  0
   17.7151  -13.6029    0.0000 C   0  0
   19.0958  -11.9916    0.0000 N   0  0
   13.5292  -12.0124    0.0000 N   0  0
   13.5215  -11.1916    0.0000 C   0  0
   12.8227  -12.4314    0.0000 C   0  0
   19.8071  -12.4023    0.0000 C   0  0
   19.0937  -11.1707    0.0000 C   0  0
   16.3093  -17.4291    0.0000 C   0  0
   15.5995  -17.8383    0.0000 Cl  0  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14  3  1  0
  9 12  1  0
 11 10  1  0
 10  7  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 21  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 22  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 22 23  1  0
  1  2  1  0
 22 24  1  0
  2  3  2  0
 21 25  1  0
  7  8  1  0
 21 26  1  0
  8  9  2  0
  6 27  1  0
 15 16  1  0
 27 28  1  0
M  END
> <Source_Id>
8528

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetramethylrosamine"

> <Canonical_Smiles>
CN(C)c1ccc2C(=C3C=CC(=N(C)C)C=C3Oc2c1)c4ccc(CCl)cc4

> <MMDid>
40642

> <Molecular_Formula>
C24H24ClN2O

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.15771571

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
   16.3125  -14.9417    0.0000 V   0  0
   16.3083  -14.1167    0.0000 O   0  0
   15.4875  -14.9417    0.0000 O   0  0
   16.3083  -15.7667    0.0000 O   0  0
   17.1375  -14.9417    0.0000 O   0  0
  1  3  2  0
  1  2  2  0
  1  4  2  0
  1  5  2  0
M  END
> <Source_Id>
8533

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"ortho-Vanadate"

> <Canonical_Smiles>
O=[V](=O)(=O)=O

> <MMDid>
40643

> <Molecular_Formula>
O4V

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.9268228

$$$$

  SciTegic01210911002D

 26 29  0  0  1  0            999 V2000
   16.9958  -13.1333    0.0000 C   0  0  2  0  0  0
   17.7034  -11.9128    0.0000 C   0  0
   17.0027  -11.5038    0.0000 C   0  0
   16.2911  -12.7188    0.0000 C   0  0
   16.2981  -11.9059    0.0000 C   0  0
   15.5882  -13.1275    0.0000 N   0  0
   14.8841  -12.7067    0.0000 C   0  0
   14.8951  -11.8962    0.0000 C   0  0
   14.2009  -11.4856    0.0000 C   0  0
   13.4957  -11.8772    0.0000 C   0  0
   13.4848  -12.6877    0.0000 C   0  0
   14.1790  -13.1066    0.0000 C   0  0
   16.9917  -13.9625    0.0000 C   0  0
   17.7082  -14.3786    0.0000 C   0  0  2  0  0  0
   17.7040  -15.2078    0.0000 C   0  0
   18.4289  -13.9697    0.0000 C   0  0  1  0  0  0
   19.1413  -14.3858    0.0000 C   0  0
   16.9833  -15.6208    0.0000 C   0  0
   18.4206  -15.6280    0.0000 C   0  0
   18.4164  -16.4572    0.0000 O   0  0
   16.9792  -16.4500    0.0000 O   0  0
   16.2668  -15.2005    0.0000 O   0  0
   18.4331  -13.1406    0.0000 C   0  0
   19.1371  -15.2150    0.0000 C   0  0
   17.7165  -12.7203    0.0000 N   0  0
   16.2585  -16.8589    0.0000 C   0  0
 12  7  1  0
  1 13  1  1
  4  5  2  0
 13 14  1  0
  1 25  1  0
 14 15  1  1
 25  2  1  0
 14 16  1  0
  7  6  1  0
 16 17  1  6
  6  4  1  0
 15 18  1  0
  5  8  1  0
 15 19  2  0
  5  3  1  0
 19 20  1  0
  2  3  1  0
 18 21  1  0
 18 22  2  0
  1  4  1  0
 16 23  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 17 24  2  0
 10 11  1  0
 23 25  2  0
 11 12  2  0
 21 26  1  0
M  END
> <Source_Id>
8585

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4,21-Dehydrocorynantheine aldehyde"

> <Canonical_Smiles>
COC(=O)\C(=C/O)\[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2=C[C@@H]1C=C

> <MMDid>
40644

> <Molecular_Formula>
C21H23N2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.170868

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
   -3.1792   -5.1417    0.0000 N   0  0
   -2.4625   -4.7292    0.0000 C   0  0
   -1.7458   -5.1375    0.0000 C   0  0
   -1.0292   -4.7250    0.0000 C   0  0
   -0.3125   -5.1333    0.0000 C   0  0
    0.4042   -4.7208    0.0000 C   0  0
    1.1167   -5.1292    0.0000 C   0  0
    1.8333   -4.7167    0.0000 C   0  0
    2.5500   -5.1250    0.0000 C   0  0
    3.2667   -4.7125    0.0000 C   0  0
    3.9833   -5.1208    0.0000 C   0  0
    4.7000   -4.7083    0.0000 N   0  0
   -3.9000   -5.5542    0.0000 C   0  0
   -2.7641   -5.8612    0.0000 C   0  0
   -3.5887   -4.4213    0.0000 C   0  0
    5.4167   -4.2875    0.0000 C   0  0
    5.1149   -5.4256    0.0000 C   0  0
    4.2791   -3.9922    0.0000 C   0  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
  1 13  1  0
  6  7  1  0
  1 14  1  0
  3  4  1  0
  1 15  1  0
  7  8  1  0
 12 16  1  0
 12 17  1  0
  8  9  1  0
 12 18  1  0
M  END
> <Source_Id>
8637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Decamethonium"

> <Canonical_Smiles>
CN(C)(C)CCCCCCCCCCN(C)(C)C

> <MMDid>
40645

> <Molecular_Formula>
C16H38N2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.303498

$$$$

  SciTegic01210911002D

 45 50  0  0  0  0            999 V2000
   16.8945  -15.9275    0.0000 C   0  0
   16.1629  -16.2443    0.0000 C   0  0
   16.9546  -15.1254    0.0000 N   0  0
   17.6787  -16.2267    0.0000 C   0  0
   15.4099  -15.9420    0.0000 C   0  0
   17.7276  -14.9390    0.0000 C   0  0
   18.1534  -15.6141    0.0000 C   0  0
   14.6998  -16.2962    0.0000 C   0  0
   15.2829  -15.1469    0.0000 N   0  0
   18.0161  -14.2212    0.0000 C   0  0
   15.2270  -13.4227    0.0000 N   0  0
   14.1296  -15.7648    0.0000 C   0  0
   14.5030  -15.0164    0.0000 C   0  0
   17.7207  -13.5042    0.0000 C   0  0
   15.3292  -12.6318    0.0000 C   0  0
   14.4319  -13.5636    0.0000 C   0  0
   14.1787  -14.3097    0.0000 C   0  0
   18.0831  -12.7794    0.0000 C   0  0
   16.9290  -13.3806    0.0000 N   0  0
   14.6086  -12.2908    0.0000 C   0  0
   16.0539  -12.2418    0.0000 C   0  0
   14.0523  -12.8636    0.0000 C   0  0
   17.5136  -12.2274    0.0000 C   0  0
   16.7992  -12.5966    0.0000 C   0  0
   14.5976  -11.4778    0.0000 C   0  0
   13.2511  -12.8636    0.0000 C   0  0
   17.5067  -11.4184    0.0000 C   0  0
   15.2986  -11.0674    0.0000 C   0  0
   18.8816  -12.6460    0.0000 C   0  0
   19.4229  -13.2993    0.0000 C   0  0
   17.6609  -17.0772    0.0000 C   0  0
   18.3874  -17.5172    0.0000 O   0  0
   14.6673  -17.0920    0.0000 C   0  0
   13.9627  -17.4617    0.0000 C   0  0
   13.9301  -18.2533    0.0000 C   0  0
   13.2214  -18.6230    0.0000 O   0  0
   14.5980  -18.6835    0.0000 O   0  0
   13.2804  -15.8081    0.0000 C   0  0
   18.9279  -15.6556    0.0000 C   0  0
   16.0642  -14.2788    0.0000 Mg  0  0
   16.9128  -17.4868    0.0000 C   0  0
   16.8952  -18.3367    0.0000 C   0  0
   16.1513  -18.7463    0.0000 O   0  0
   17.6216  -18.7768    0.0000 O   0  0
   18.3697  -18.3671    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  1  0
  1  4  1  0
  8 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 35 36  1  0
  5  8  1  0
 35 37  2  0
  5  9  2  0
 12 38  1  0
  6 10  2  0
  7 39  1  0
  8 12  2  0
 11 40  1  0
  3 40  1  0
  9 13  1  0
 31 41  1  0
 10 14  1  0
 41 42  1  0
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  END
> <Source_Id>
8722

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester"

> <Canonical_Smiles>
COC(=O)CC(O)C1=C(C)\C\2=C\C3=N\C(=C/c4c(C=C)c(C)c5\C=C\6/N=C(\C=C\1/N2[Mg]n45)C(=C6C)CCC(=O)O)\C(=C3C=C)C

> <MMDid>
40646

> <Molecular_Formula>
C35H34MgN4O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
717.157389

$$$$

  SciTegic01210911002D

 45 50  0  0  0  0            999 V2000
   16.8945  -15.5108    0.0000 C   0  0
   16.1629  -15.8276    0.0000 C   0  0
   16.9546  -14.7087    0.0000 N   0  0
   17.6787  -15.8100    0.0000 C   0  0
   15.4099  -15.5253    0.0000 C   0  0
   17.7276  -14.5224    0.0000 C   0  0
   18.1534  -15.1974    0.0000 C   0  0
   14.6998  -15.8796    0.0000 C   0  0
   15.2829  -14.7302    0.0000 N   0  0
   18.0161  -13.8045    0.0000 C   0  0
   15.2270  -13.0060    0.0000 N   0  0
   14.1296  -15.3481    0.0000 C   0  0
   14.5030  -14.5997    0.0000 C   0  0
   17.7207  -13.0875    0.0000 C   0  0
   15.3292  -12.2151    0.0000 C   0  0
   14.4319  -13.1469    0.0000 C   0  0
   14.1787  -13.8930    0.0000 C   0  0
   18.0831  -12.3628    0.0000 C   0  0
   16.9290  -12.9639    0.0000 N   0  0
   14.6086  -11.8741    0.0000 C   0  0
   16.0539  -11.8251    0.0000 C   0  0
   14.0523  -12.4470    0.0000 C   0  0
   17.5136  -11.8107    0.0000 C   0  0
   16.7992  -12.1799    0.0000 C   0  0
   14.5976  -11.0611    0.0000 C   0  0
   13.2511  -12.4470    0.0000 C   0  0
   17.5067  -11.0017    0.0000 C   0  0
   15.2986  -10.6507    0.0000 C   0  0
   18.8816  -12.2293    0.0000 C   0  0
   19.4229  -12.8826    0.0000 C   0  0
   17.6609  -16.6605    0.0000 C   0  0
   18.3874  -17.1005    0.0000 O   0  0
   14.6673  -16.6753    0.0000 C   0  0
   13.9627  -17.0450    0.0000 C   0  0
   13.9301  -17.8366    0.0000 C   0  0
   13.2214  -18.2063    0.0000 O   0  0
   14.5980  -18.2668    0.0000 O   0  0
   13.2804  -15.3914    0.0000 C   0  0
   18.9279  -15.2390    0.0000 C   0  0
   16.0642  -13.8622    0.0000 Mg  0  0
   16.9128  -17.0702    0.0000 C   0  0
   16.8952  -17.9200    0.0000 C   0  0
   16.1513  -18.3297    0.0000 O   0  0
   17.6216  -18.3601    0.0000 O   0  0
   18.3697  -17.9505    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
 31 32  2  0
  1  4  1  0
  8 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 35 36  1  0
  5  8  1  0
 35 37  2  0
  5  9  2  0
 12 38  1  0
  6 10  2  0
  7 39  1  0
  8 12  2  0
 11 40  1  0
  3 40  1  0
  9 13  1  0
 31 41  1  0
 10 14  1  0
 41 42  1  0
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  END
> <Source_Id>
8723

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester"

> <Canonical_Smiles>
COC(=O)CC(=O)C1=C(C)\C\2=C\C3=N\C(=C/c4c(C=C)c(C)c5\C=C\6/N=C(\C=C\1/N2[Mg]n45)C(=C6C)CCC(=O)O)\C(=C3C=C)C

> <MMDid>
40647

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.141739

$$$$

  SciTegic01210911002D

 45 51  0  0  1  0            999 V2000
   16.8945  -16.1108    0.0000 C   0  0
   16.1629  -16.4276    0.0000 C   0  0
   16.9546  -15.3087    0.0000 N   0  0
   17.6787  -16.4100    0.0000 C   0  0
   15.4099  -16.1253    0.0000 C   0  0
   17.7276  -15.1265    0.0000 C   0  0
   18.1534  -15.8015    0.0000 C   0  0
   14.6998  -16.4795    0.0000 C   0  0
   15.2829  -15.3302    0.0000 N   0  0
   18.0161  -14.4045    0.0000 C   0  0
   15.2270  -13.6102    0.0000 N   0  0
   14.1296  -15.9523    0.0000 C   0  0
   14.5030  -15.1997    0.0000 C   0  0
   17.7207  -13.6875    0.0000 C   0  0
   15.3292  -12.8151    0.0000 C   0  0
   14.4319  -13.7510    0.0000 C   0  0
   14.1787  -14.4930    0.0000 C   0  0
   18.0831  -12.9627    0.0000 C   0  0
   16.9290  -13.5639    0.0000 N   0  0
   14.6086  -12.4741    0.0000 C   0  0
   16.0539  -12.4251    0.0000 C   0  0
   14.0523  -13.0469    0.0000 C   0  0
   17.5136  -12.4107    0.0000 C   0  0
   16.7992  -12.7841    0.0000 C   0  0
   14.5976  -11.6611    0.0000 C   0  0
   13.2511  -13.0469    0.0000 C   0  0
   17.5067  -11.6017    0.0000 C   0  0
   15.2986  -11.2507    0.0000 C   0  0
   18.8816  -12.8293    0.0000 C   0  0
   19.4229  -13.4868    0.0000 C   0  0
   17.4026  -17.2188    0.0000 C   0  0
   14.6673  -17.2753    0.0000 C   0  0
   13.9627  -17.6450    0.0000 C   0  0
   13.9301  -18.4408    0.0000 C   0  0
   13.2214  -18.8063    0.0000 O   0  0
   14.5980  -18.8668    0.0000 O   0  0
   13.2804  -15.9914    0.0000 C   0  0
   18.9279  -15.8389    0.0000 C   0  0
   16.0642  -14.4621    0.0000 Mg  0  0
   16.5125  -17.2041    0.0000 C   0  0  2  0  0  0
   17.8892  -17.9148    0.0000 O   0  0
   16.0473  -17.9147    0.0000 C   0  0
   15.1987  -17.8675    0.0000 O   0  0
   16.4308  -18.6724    0.0000 O   0  0
   15.9615  -19.3871    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  0
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  0
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  2  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  END
> <Source_Id>
8724

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Divinylprotochlorophyllide"

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C=C)c(C)c6\C=C\7/N=C(C(=C7C)CCC(=O)O)C1=C2N3[Mg]n56)\C(=C4C=C)C

> <MMDid>
40648

> <Molecular_Formula>
C35H30MgN4O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.126089

$$$$

  SciTegic01210911002D

 45 51  0  0  1  0            999 V2000
   16.8945  -15.7983    0.0000 C   0  0
   16.1629  -16.1151    0.0000 C   0  0
   16.9504  -14.9962    0.0000 N   0  0
   17.6787  -16.0975    0.0000 C   0  0
   15.4099  -15.8128    0.0000 C   0  0
   17.7276  -14.8140    0.0000 C   0  0
   18.1534  -15.4891    0.0000 C   0  0
   14.6998  -16.1712    0.0000 C   0  0  2  0  0  0
   15.2829  -15.0177    0.0000 N   0  0
   18.0161  -14.0962    0.0000 C   0  0
   15.2270  -13.2977    0.0000 N   0  0
   14.1296  -15.6398    0.0000 C   0  0  1  0  0  0
   14.5030  -14.8872    0.0000 C   0  0
   17.7207  -13.3750    0.0000 C   0  0
   15.3292  -12.5026    0.0000 C   0  0
   14.4319  -13.4386    0.0000 C   0  0
   14.1787  -14.1805    0.0000 C   0  0
   18.0831  -12.6503    0.0000 C   0  0
   16.9290  -13.2556    0.0000 N   0  0
   14.6045  -12.1658    0.0000 C   0  0
   16.0539  -12.1126    0.0000 C   0  0
   14.0523  -12.7386    0.0000 C   0  0
   17.5136  -12.0982    0.0000 C   0  0
   16.7992  -12.4716    0.0000 C   0  0
   14.5976  -11.3528    0.0000 C   0  0
   13.2469  -12.7386    0.0000 C   0  0
   17.5026  -11.2892    0.0000 C   0  0
   15.2944  -10.9424    0.0000 C   0  0
   18.8774  -12.5168    0.0000 C   0  0
   19.4188  -13.1743    0.0000 C   0  0
   17.4026  -16.9064    0.0000 C   0  0
   14.6673  -16.9670    0.0000 C   0  0
   13.9627  -17.3325    0.0000 C   0  0
   13.9260  -18.1283    0.0000 C   0  0
   13.2214  -18.4980    0.0000 O   0  0
   14.5980  -18.5543    0.0000 O   0  0
   13.2804  -15.6789    0.0000 C   0  0
   18.9279  -15.5265    0.0000 C   0  0
   16.0642  -14.1497    0.0000 Mg  0  0
   16.5125  -16.8917    0.0000 C   0  0  2  0  0  0
   17.8892  -17.6023    0.0000 O   0  0
   16.0473  -17.6022    0.0000 C   0  0
   15.1987  -17.5551    0.0000 O   0  0
   16.4308  -18.3641    0.0000 O   0  0
   15.9615  -19.0747    0.0000 C   0  0
 14 18  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  2  0
 18 23  2  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
 23 27  1  0
  6  7  1  0
 12 13  1  0
 16 17  1  0
 20 22  1  0
 21 24  2  0
 23 24  1  0
 25 28  2  0
 18 29  1  0
 29 30  2  0
  1  2  2  0
  4 31  1  0
  1  3  1  0
  8 32  1  1
  1  4  1  0
 32 33  1  0
  2  5  1  0
 33 34  1  0
  3  6  1  0
 34 35  1  0
  4  7  2  0
 34 36  2  0
  5  8  1  0
 12 37  1  6
  5  9  2  0
  7 38  1  0
  6 10  2  0
 11 39  1  0
  3 39  1  0
  8 12  1  0
  2 40  1  0
 40 31  1  0
  9 13  1  0
 31 41  2  0
 10 14  1  0
 40 42  1  6
 11 15  1  0
 42 43  2  0
 11 16  1  0
 42 44  1  0
 13 17  2  0
 44 45  1  0
M  END
> <Source_Id>
8725

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Divinyl chlorophyllide a"

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C=C)c(C)c6\C=C\7/N=C([C@@H](CCC(=O)O)[C@@H]7C)C1=C2N3[Mg]n56)\C(=C4C=C)C

> <MMDid>
40649

> <Molecular_Formula>
C35H32MgN4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
715.141739

$$$$

  SciTegic01210911002D

 65 71  0  0  1  0            999 V2000
    6.2583  -11.5375    0.0000 C   0  0
    6.9375  -11.1584    0.0000 C   0  0
    7.6125  -11.5584    0.0000 C   0  0  1  0  0  0
    8.2917  -11.1750    0.0000 C   0  0
    8.9625  -11.5750    0.0000 C   0  0
    9.6417  -11.1959    0.0000 C   0  0
   10.3167  -11.5917    0.0000 C   0  0  1  0  0  0
   10.9958  -11.2125    0.0000 C   0  0
   11.6667  -11.6125    0.0000 C   0  0
   12.3458  -11.2334    0.0000 C   0  0
   13.0208  -11.6292    0.0000 C   0  0
   13.0131  -12.4117    0.0000 C   0  0
   13.7035  -11.2467    0.0000 C   0  0
   10.3084  -12.3742    0.0000 C   0  0
    7.6042  -12.3409    0.0000 C   0  0
    5.5958  -11.1459    0.0000 C   0  0
    4.9208  -11.5209    0.0000 C   0  0
    4.2583  -11.1250    0.0000 C   0  0
    3.5833  -11.5000    0.0000 C   0  0
    4.9115  -12.2941    0.0000 C   0  0
    2.9187  -11.1071    0.0000 O   0  0
    2.9332  -10.3350    0.0000 C   0  0
    3.6040   -9.9600    0.0000 O   0  0
    2.2686   -9.9379    0.0000 C   0  0
    4.0820   -5.7442    0.0000 C   0  0
    3.3671   -6.0485    0.0000 C   0  0
    4.1379   -4.9629    0.0000 N   0  0
    4.8456   -6.0347    0.0000 C   0  0
    2.6349   -5.7545    0.0000 C   0  0
    3.6997   -6.7772    0.0000 C   0  0  2  0  0  0
    4.8984   -4.7808    0.0000 C   0  0
    3.3319   -4.1431    0.0000 Mg  0  0
    5.3117   -5.4391    0.0000 C   0  0
    4.4671   -6.7772    0.0000 C   0  0
    1.9414   -6.1051    0.0000 C   0  0  2  0  0  0
    2.5163   -4.9802    0.0000 N   0  0
    5.1786   -4.0796    0.0000 C   0  0
    2.4561   -3.3019    0.0000 N   0  0
    6.0964   -5.4391    0.0000 C   0  0
    5.0465   -7.3160    0.0000 O   0  0
    1.3879   -5.5440    0.0000 C   0  0  1  0  0  0
    1.7488   -4.8539    0.0000 C   0  0
    4.8874   -3.3792    0.0000 C   0  0
    2.5583   -2.5318    0.0000 C   0  0
    1.6819   -3.4386    0.0000 C   0  0
    0.6033   -5.5371    0.0000 C   0  0
    1.4370   -4.1638    0.0000 C   0  0
    5.2414   -2.6753    0.0000 C   0  0
    4.1207   -3.2640    0.0000 N   0  0
    1.8503   -2.1950    0.0000 C   0  0
    3.2622   -2.1460    0.0000 C   0  0
    1.3107   -2.7595    0.0000 C   0  0
    4.6845   -2.1357    0.0000 C   0  0
    3.9909   -2.4966    0.0000 C   0  0
    1.8434   -1.4069    0.0000 C   0  0
    0.5260   -2.7595    0.0000 C   0  0
    4.6776   -1.3476    0.0000 C   0  0
    2.5235   -1.0049    0.0000 C   0  0
    6.0191   -2.5418    0.0000 C   0  0
    6.5231   -3.1476    0.0000 C   0  0
    2.2750   -6.7709    0.0000 C   0  0
    3.6917   -7.5750    0.0000 C   0  0
    2.9992   -7.9628    0.0000 O   0  0
    2.9911   -8.7606    0.0000 C   0  0
    4.3761   -7.9809    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
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  1  2  1  0
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  2  3  1  0
 63 64  1  0
 19 21  1  0
 62 65  2  0
 10 11  1  0
M  END
> <Source_Id>
8741

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Divinylchlorophyll a"

> <Canonical_Smiles>
COC(=O)[C@H]1C(=O)C2=C(C)\C\3=C\C4=N\C(=C/c5c(C=C)c(C)c6\C=C\7/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=C2N3[Mg]n56)\C(=C4C=C)C

> <MMDid>
40650

> <Molecular_Formula>
C55H70MgN4O5

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.439089

$$$$

  SciTegic01210911002D

 66 72  0  0  1  0            999 V2000
   16.3708  -16.4458    0.0000 C   0  0
   17.0500  -16.0667    0.0000 C   0  0
   17.7250  -16.4667    0.0000 C   0  0  1  0  0  0
   18.4042  -16.0833    0.0000 C   0  0
   19.0750  -16.4833    0.0000 C   0  0
   19.7542  -16.1042    0.0000 C   0  0
   20.4292  -16.5000    0.0000 C   0  0  1  0  0  0
   21.1083  -16.1208    0.0000 C   0  0
   21.7792  -16.5208    0.0000 C   0  0
   22.4583  -16.1417    0.0000 C   0  0
   23.1333  -16.5375    0.0000 C   0  0
   23.1256  -17.3200    0.0000 C   0  0
   23.8160  -16.1550    0.0000 C   0  0
   20.4209  -17.2825    0.0000 C   0  0
   17.7167  -17.2492    0.0000 C   0  0
   15.7083  -16.0542    0.0000 C   0  0
   15.0333  -16.4292    0.0000 C   0  0
   14.3708  -16.0333    0.0000 C   0  0
   13.6958  -16.4083    0.0000 C   0  0
   15.0240  -17.2024    0.0000 C   0  0
   13.0312  -16.0154    0.0000 O   0  0
   13.0457  -15.2433    0.0000 C   0  0
   13.7165  -14.8683    0.0000 O   0  0
   12.3811  -14.8462    0.0000 C   0  0
   14.1945  -10.6525    0.0000 C   0  0
   13.4796  -10.9568    0.0000 C   0  0
   14.2504   -9.8712    0.0000 N   0  0
   14.9581  -10.9430    0.0000 C   0  0
   12.7474  -10.6628    0.0000 C   0  0
   13.8122  -11.6855    0.0000 C   0  0  2  0  0  0
   15.0109   -9.6891    0.0000 C   0  0
   13.4444   -9.0514    0.0000 Zn  0  0
   15.4242  -10.3474    0.0000 C   0  0
   14.5796  -11.6855    0.0000 C   0  0
   12.0539  -11.0134    0.0000 C   0  0  2  0  0  0
   12.6288   -9.8885    0.0000 N   0  0
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   12.5686   -8.2102    0.0000 N   0  0
   16.2089  -10.3474    0.0000 C   0  0
   15.1590  -12.2243    0.0000 O   0  0
   11.5004  -10.4523    0.0000 C   0  0  1  0  0  0
   11.8613   -9.7622    0.0000 C   0  0
   14.9999   -8.2875    0.0000 C   0  0
   12.6708   -7.4401    0.0000 C   0  0
   11.7944   -8.3469    0.0000 C   0  0
   10.7158  -10.4454    0.0000 C   0  0
   11.5495   -9.0721    0.0000 C   0  0
   15.3539   -7.5836    0.0000 C   0  0  1  0  0  0
   14.2332   -8.1723    0.0000 N   0  0
   11.9628   -7.1033    0.0000 C   0  0
   13.3747   -7.0543    0.0000 C   0  0
   11.4232   -7.6678    0.0000 C   0  0
   14.7970   -7.0440    0.0000 C   0  0  2  0  0  0
   14.1034   -7.4049    0.0000 C   0  0
   11.9559   -6.3152    0.0000 C   0  0
   10.6385   -7.6678    0.0000 C   0  0
   14.7901   -6.2559    0.0000 C   0  0
   12.6360   -5.9132    0.0000 C   0  0
   11.2688   -5.9293    0.0000 O   0  0
   16.1316   -7.4501    0.0000 C   0  0
   16.6356   -8.0559    0.0000 C   0  0
   12.3875  -11.6792    0.0000 C   0  0
   13.8042  -12.4833    0.0000 C   0  0
   13.1117  -12.8711    0.0000 O   0  0
   13.1036  -13.6689    0.0000 C   0  0
   14.4886  -12.8892    0.0000 O   0  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 11 12  1  0
 22 24  1  0
  1  2  1  0
 11 13  1  0
  6  7  1  0
  7 14  1  1
  3  4  1  0
  3 15  1  1
  7  8  1  0
  1 16  1  0
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  2  3  1  0
 64 65  1  0
 19 21  1  0
 63 66  2  0
 10 11  1  0
M  END
> <Source_Id>
8742

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Zn-Bacterio-chlorophyll a"

> <Canonical_Smiles>
CC[C@@H]1[C@@H](C)\C\2=C\c3c(C(=O)C)c(C)c4\C=C\5/N=C([C@@H](CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C6=C7N([Zn]n34)\C(=C/C1=N2)\C(=C7C(=O)[C@@H]6C(=O)OC)C

> <MMDid>
40651

> <Molecular_Formula>
C55H74N4O6Zn

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
950.4899826

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    6.1833  -11.1334    0.0000 C   0  0
    6.1833  -11.9584    0.0000 C   0  0
    6.8995  -12.3709    0.0000 C   0  0
    7.6115  -11.9584    0.0000 C   0  0
    7.6115  -11.1334    0.0000 N   0  0
    6.8995  -10.7209    0.0000 C   0  0
    1.3454  -12.3134    0.0000 N   0  0
    1.3454  -11.4858    0.0000 C   0  0
    2.1316  -12.5616    0.0000 C   0  0
    0.5178  -12.3168    0.0000 C   0  0
    0.5178  -11.4858    0.0000 C   0  0
    2.1281  -11.2341    0.0000 C   0  0
    2.6143  -11.8961    0.0000 C   0  0
    2.3902  -13.3478    0.0000 C   0  0
   -0.0788  -12.8996    0.0000 O   0  0
   -0.2029  -11.0720    0.0000 C   0  0
    2.3419  -10.4340    0.0000 C   0  0
    3.4419  -11.8961    0.0000 S   0  0
    3.1971  -13.5168    0.0000 O   0  0
    1.8385  -13.9616    0.0000 O   0  0
   -0.9201  -11.4823    0.0000 C   0  0
   -0.2098  -10.2409    0.0000 O   0  0
    4.1488  -12.3099    0.0000 C   0  0
    4.8385  -11.8651    0.0000 N   0  0
    4.3626  -13.1030    0.0000 S   0  0
    5.4730  -12.3789    0.0000 C   0  0
    5.1799  -13.1444    0.0000 C   0  0
    8.3263  -10.7214    0.0000 C   0  0
    9.0404  -11.1344    0.0000 C   0  0
    9.7552  -10.7225    0.0000 N   0  0
    9.0398  -11.9594    0.0000 O   0  0
  6  1  2  0
  1  2  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 14 20  2  0
 16 21  1  0
 16 22  1  0
 23 18  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26  2  1  0
 10 11  1  0
 12 13  1  0
 26 27  2  0
  2  3  2  0
  5 28  1  0
  3  4  1  0
 28 29  1  0
  4  5  2  0
 29 30  1  0
  5  6  1  0
 29 31  2  0
M  END
> <Source_Id>
8902

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"SM-17466"

> <Canonical_Smiles>
CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)C4=CC=N(CC(=O)N)C=C4

> <MMDid>
40652

> <Molecular_Formula>
C20H21N4O5S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.095338

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
    1.7258   -3.9637    0.0000 C   0  0
    1.0120   -4.3775    0.0000 O   0  0
    1.0041   -5.2000    0.0000 C   0  0
    0.2858   -5.6057    0.0000 C   0  0
    1.7146   -5.6193    0.0000 O   0  0
    0.2791   -6.4292    0.0000 C   0  0
   -0.4386   -6.8359    0.0000 C   0  0
   -1.1456   -6.4163    0.0000 C   0  0
   -1.8634   -6.8230    0.0000 C   0  0
   -1.8700   -7.6480    0.0000 C   0  0
   -1.1589   -8.0662    0.0000 C   0  0
   -0.4411   -7.6595    0.0000 C   0  0
   -2.5878   -8.0547    0.0000 O   0  0
   -0.4156   -0.2430    0.0000 C   0  0
   -0.4191   -1.0706    0.0000 C   0  0
    0.3051    0.1708    0.0000 C   0  0
   -1.1294    0.1777    0.0000 O   0  0
    0.2326   -1.4464    0.0000 O   0  0
   -1.1363   -1.4809    0.0000 C   0  0
    1.0223   -0.2464    0.0000 C   0  0
    0.3051    1.0018    0.0000 C   0  0
   -1.8501   -0.2361    0.0000 C   0  0
    1.0085   -1.9016    0.0000 C   0  0  2  0  0  0
   -1.8536   -1.0637    0.0000 C   0  0
    1.7430    0.1674    0.0000 C   0  0
    1.0258    1.4156    0.0000 C   0  0
   -2.5674    0.1811    0.0000 C   0  0
    1.0085   -2.7257    0.0000 O   0  0
    1.7258   -1.4878    0.0000 C   0  0  1  0  0  0
   -2.5674   -1.4775    0.0000 C   0  0
    1.7464    0.9984    0.0000 C   0  0
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    2.4361   -1.9016    0.0000 C   0  0  2  0  0  0
    1.7258   -0.6637    0.0000 O   0  0
   -3.2846   -1.0637    0.0000 C   0  0
    2.4602    1.4087    0.0000 O   0  0
   -3.9984    0.1742    0.0000 O   0  0
    2.4361   -2.7257    0.0000 C   0  0  2  0  0  0
    3.1533   -1.4878    0.0000 O   0  0
    3.1533   -3.1361    0.0000 O   0  0
   -2.5666   -2.3025    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  6  7  1  0
  1  2  1  0
 29 36  1  6
 30 37  2  0
 31 38  1  0
 33 39  1  0
 34 40  1  0
 34  1  1  1
 35 41  1  1
 40 42  1  6
 22 24  2  0
 26 31  1  0
 33 37  1  0
 35 40  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
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 23 18  1  1
 19 24  1  0
 30 43  1  0
 20 25  1  0
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 23 29  1  0
 24 30  1  0
 25 31  2  0
 25 32  1  0
 27 33  2  0
 28 34  1  0
 29 35  1  0
M  END
> <Source_Id>
8968

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-(6-O-p-coumaroyl)glucoside"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)[C@H](O)[C@H]1O

> <MMDid>
40653

> <Molecular_Formula>
C30H27O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.14517

$$$$

  SciTegic01210911002D

 54 59  0  0  1  0            999 V2000
   20.4507  -14.7720    0.0000 C   0  0
   19.7328  -15.1858    0.0000 O   0  0
   19.7249  -16.0125    0.0000 C   0  0
   19.0024  -16.4223    0.0000 C   0  0
   20.4395  -16.4359    0.0000 O   0  0
   18.9957  -17.2500    0.0000 C   0  0
   18.2738  -17.6567    0.0000 C   0  0
   17.5668  -17.2370    0.0000 C   0  0
   16.8449  -17.6438    0.0000 C   0  0
   16.8383  -18.4729    0.0000 C   0  0
   17.5535  -18.8953    0.0000 C   0  0
   18.2713  -18.4844    0.0000 C   0  0
   16.1163  -18.8838    0.0000 O   0  0
   15.5222  -13.5308    0.0000 C   0  0  2  0  0  0
   14.8059  -13.1178    0.0000 O   0  0
   14.0872  -13.5303    0.0000 C   0  0  1  0  0  0
   14.0872  -14.3594    0.0000 C   0  0  2  0  0  0
   14.8059  -14.7761    0.0000 C   0  0  1  0  0  0
   15.5245  -14.3594    0.0000 C   0  0  1  0  0  0
   16.2437  -14.7751    0.0000 O   0  0
   14.8059  -15.6053    0.0000 O   0  0
   13.3686  -14.7761    0.0000 O   0  0
   13.3686  -13.1178    0.0000 C   0  0
   18.2968  -11.0305    0.0000 C   0  0
   18.2933  -11.8622    0.0000 C   0  0
   19.0217  -10.6167    0.0000 C   0  0
   17.5830  -10.6098    0.0000 O   0  0
   18.9492  -12.2422    0.0000 O   0  0
   17.5761  -12.2767    0.0000 C   0  0
   19.7431  -11.0339    0.0000 C   0  0
   19.0217   -9.7815    0.0000 C   0  0
   16.8582  -11.0236    0.0000 C   0  0
   19.7293  -12.6974    0.0000 C   0  0  2  0  0  0
   16.8547  -11.8553    0.0000 C   0  0
   20.4679  -10.6201    0.0000 C   0  0
   19.7466   -9.3635    0.0000 C   0  0
   16.1367  -10.6064    0.0000 C   0  0
   19.7293  -13.5257    0.0000 O   0  0
   20.4507  -12.2836    0.0000 C   0  0  1  0  0  0
   16.1367  -12.2733    0.0000 C   0  0
   20.4713   -9.7849    0.0000 C   0  0
   21.1859  -11.0339    0.0000 O   0  0
   15.4153  -11.0236    0.0000 C   0  0
   20.4507  -13.9436    0.0000 C   0  0  1  0  0  0
   21.1652  -12.6974    0.0000 C   0  0  2  0  0  0
   20.4507  -11.4553    0.0000 O   0  0
   15.4153  -11.8553    0.0000 C   0  0
   21.1893   -9.3704    0.0000 O   0  0
   14.6974  -10.6133    0.0000 O   0  0
   21.1652  -13.5257    0.0000 C   0  0  2  0  0  0
   21.8866  -12.2836    0.0000 O   0  0
   21.8866  -13.9402    0.0000 O   0  0
   16.1376  -13.1025    0.0000 O   0  0
   12.6541  -13.5302    0.0000 O   0  0
 10 13  1  0
  6  7  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 35 42  1  0
 37 43  2  0
 38 44  1  0
 39 45  1  0
 39 46  1  6
 40 47  2  0
 41 48  1  0
 43 49  1  0
 44 50  1  0
 44  1  1  1
 45 51  1  1
 50 52  1  6
 32 34  2  0
 36 41  1  0
 43 47  1  0
 45 50  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 53  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 53  1  1
 23 54  1  0
M  END
> <Source_Id>
8969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc3O=C(C(=Cc23)O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40654

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210911002D

105113  0  0  1  0            999 V2000
    5.0522  -12.9397    0.0000 O   0  0
    5.7667  -12.5272    0.0000 C   0  0
    4.3377  -12.5272    0.0000 C   0  0
    7.0042  -13.2417    0.0000 C   0  0  2  0  0  0
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   10.8083   -9.7583    0.0000 C   0  0  2  0  0  0
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   11.2176   -9.0423    0.0000 C   0  0  1  0  0  0
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    1.4159  -10.5669    0.0000 C   0  0  2  0  0  0
    2.1302  -10.9797    0.0000 C   0  0  1  0  0  0
    2.8448  -10.5676    0.0000 C   0  0  1  0  0  0
    3.5600  -10.9790    0.0000 O   0  0
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    0.7012  -10.9790    0.0000 O   0  0
    0.7021   -9.3290    0.0000 C   0  0
   -0.0126   -9.7411    0.0000 O   0  0
   -0.7269   -9.3282    0.0000 C   0  0
   -0.7264   -8.5032    0.0000 O   0  0
   -1.4415   -9.7404    0.0000 C   0  0
   -1.4420  -10.5654    0.0000 C   0  0
   -2.1567  -10.9775    0.0000 C   0  0
   -2.8676  -10.5644    0.0000 C   0  0
   -3.5823  -10.9765    0.0000 C   0  0
   -3.5827  -11.8015    0.0000 C   0  0
   -2.8685  -12.2144    0.0000 C   0  0
   -2.1538  -11.8023    0.0000 C   0  0
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    4.9890  -11.8042    0.0000 O   0  0
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 50 49  1  1
M  END
> <Source_Id>
9000

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anemone purple anthocyanin 1"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)O)C(=O)O)O[C@H]2OC3=Cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4O=C3c7ccc(O)c(O[C@@H]8O[C@
@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)c7)[C@H](OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@@H]1O

> <MMDid>
40655

> <Molecular_Formula>
C64H67O41

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
41

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1491.31579

$$$$

  SciTegic01210911002D

 91 99  0  0  1  0            999 V2000
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    5.1209  -12.9397    0.0000 C   0  0
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    7.1834  -13.6542    0.0000 C   0  0  1  0  0  0
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   10.8959  -12.9397    0.0000 C   0  0
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 23 24  2  0
 23 91  1  0
M  END
> <Source_Id>
9001

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anemone blue anthocyanin 1"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3O=C2c6cc(O)c(O)c(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)c6)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O
)[C@H](O)[C@H]8OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@H]1O

> <MMDid>
40656

> <Molecular_Formula>
C57H61O34

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
34

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1289.304435

$$$$

  SciTegic01210911002D

 97105  0  0  1  0            999 V2000
    5.0522  -12.9397    0.0000 O   0  0
    5.7667  -12.5272    0.0000 C   0  0
    4.3377  -12.5272    0.0000 C   0  0
    7.0042  -13.2417    0.0000 C   0  0  2  0  0  0
    7.8292  -13.2417    0.0000 C   0  0  1  0  0  0
    8.2417  -12.5272    0.0000 C   0  0  2  0  0  0
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 12 15  2  0
 95 97  2  0
M  END
> <Source_Id>
9002

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anemone blue anthocyanin 2"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OC3=Cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4O=C3c7cc(O)c(O)c(O[C@@H]8O[C@@H]([C@@H](O)[C@
H](O)[C@H]8O)C(=O)O)c7)[C@H](OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@@H]1O

> <MMDid>
40657

> <Molecular_Formula>
C60H63O37

> <H_Count>
63

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
60

> <N_Count>
0

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1375.30483

$$$$

  SciTegic01210911002D

106114  0  0  1  0            999 V2000
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 24106  1  0
M  END
> <Source_Id>
9003

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anemone blue anthocyanin 3"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)O)C(=O)O)O[C@H]2OC3=Cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4O=C3c7cc(O)c(O)c(O[C@@H]8O
[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)c7)[C@H](OC(=O)\C=C\c9ccc(O)c(O)c9)[C@@H](O)[C@@H]1O

> <MMDid>
40658

> <Molecular_Formula>
C64H67O42

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
0

> <O_Count>
42

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1507.310705

$$$$

  SciTegic01210911002D

 94101  0  0  1  0            999 V2000
    4.5272  -13.5397    0.0000 O   0  0
    5.2417  -13.1272    0.0000 C   0  0
    3.8127  -13.1272    0.0000 C   0  0
    6.4792  -13.8417    0.0000 C   0  0  2  0  0  0
    7.3042  -13.8417    0.0000 C   0  0  1  0  0  0
    7.7167  -13.1272    0.0000 C   0  0  2  0  0  0
    7.3042  -12.4127    0.0000 C   0  0  1  0  0  0
    6.4792  -12.4127    0.0000 O   0  0
    6.0667  -13.1272    0.0000 C   0  0  2  0  0  0
    3.7458  -10.3417    0.0000 C   0  0
    3.7458  -11.1667    0.0000 C   0  0
    4.4620  -11.5792    0.0000 C   0  0
    4.4620   -9.9292    0.0000 C   0  0
    5.1740  -10.3417    0.0000 C   0  0
    5.1705  -11.1667    0.0000 C   0  0
    5.8832  -11.5822    0.0000 C   0  0
    6.5994  -11.1728    0.0000 C   0  0
    6.6030  -10.3478    0.0000 C   0  0
    5.8903   -9.9322    0.0000 O   0  0
    7.3192   -9.9383    0.0000 C   0  0
    8.0297  -10.3558    0.0000 C   0  0
    8.7459   -9.9464    0.0000 C   0  0
    8.7495   -9.1214    0.0000 C   0  0
    8.0368   -8.7058    0.0000 C   0  0
    7.3205   -9.1153    0.0000 C   0  0
    9.4657   -8.7119    0.0000 O   0  0
    9.4586  -10.3619    0.0000 O   0  0
    7.3121  -11.5883    0.0000 O   0  0
    3.8127  -12.3022    0.0000 O   0  0
    3.0983  -13.5397    0.0000 C   0  0
    2.3838  -13.1272    0.0000 C   0  0
    1.6693  -13.5397    0.0000 O   0  0
    2.3838  -12.3022    0.0000 O   0  0
    1.6625  -14.3625    0.0000 C   0  0
    0.9446  -14.7691    0.0000 C   0  0
    2.3735  -14.7809    0.0000 C   0  0
    2.3667  -15.6059    0.0000 O   0  0
    3.0914  -14.3743    0.0000 O   0  0
    0.2336  -14.3507    0.0000 C   0  0
    0.9378  -15.5940    0.0000 O   0  0
    0.2404  -13.5257    0.0000 O   0  0
   -0.4843  -14.7572    0.0000 O   0  0
    3.0316   -9.9288    0.0000 O   0  0
    2.3169  -10.3409    0.0000 C   0  0  2  0  0  0
    1.6060   -9.9297    0.0000 O   0  0
    0.8913  -10.3419    0.0000 C   0  0  1  0  0  0
    0.8909  -11.1669    0.0000 C   0  0  2  0  0  0
    1.6052  -11.5797    0.0000 C   0  0  1  0  0  0
    2.3198  -11.1676    0.0000 C   0  0  1  0  0  0
    3.0350  -11.5790    0.0000 O   0  0
    1.6047  -12.4047    0.0000 O   0  0
    0.1762  -11.5790    0.0000 O   0  0
    0.1771   -9.9290    0.0000 C   0  0
   -0.5376  -10.3411    0.0000 O   0  0
   -1.2519   -9.9282    0.0000 C   0  0
   -1.2514   -9.1032    0.0000 O   0  0
   -1.9665  -10.3404    0.0000 C   0  0
   -1.9670  -11.1654    0.0000 C   0  0
   -2.6817  -11.5775    0.0000 C   0  0
   -3.3926  -11.1644    0.0000 C   0  0
   -4.1073  -11.5765    0.0000 C   0  0
   -4.1077  -12.4015    0.0000 C   0  0
   -3.3935  -12.8144    0.0000 C   0  0
   -2.6788  -12.4023    0.0000 C   0  0
   -4.8224  -12.8137    0.0000 O   0  0
   -4.8216  -11.1637    0.0000 O   0  0
    8.5417  -13.1272    0.0000 O   0  0
    8.9542  -13.8417    0.0000 C   0  0  2  0  0  0
    8.5417  -14.5561    0.0000 O   0  0
    8.9542  -15.2706    0.0000 C   0  0  1  0  0  0
    9.7792  -15.2706    0.0000 C   0  0  2  0  0  0
   10.1917  -14.5561    0.0000 C   0  0  1  0  0  0
    9.7792  -13.8417    0.0000 C   0  0  1  0  0  0
    8.5417  -15.9851    0.0000 C   0  0
    7.7167  -15.9851    0.0000 O   0  0
   10.1917  -15.9851    0.0000 O   0  0
   11.0167  -14.5561    0.0000 O   0  0
   10.1917  -13.1272    0.0000 O   0  0
   11.0167  -13.1272    0.0000 C   0  0
   11.4292  -13.8417    0.0000 C   0  0
   11.0083  -12.3000    0.0000 O   0  0
   12.2542  -13.8417    0.0000 C   0  0
   12.6667  -14.5561    0.0000 C   0  0
   12.2513  -15.2664    0.0000 C   0  0
   12.6638  -15.9809    0.0000 C   0  0
   13.4888  -15.9809    0.0000 C   0  0
   13.9013  -15.2664    0.0000 C   0  0
   13.4888  -14.5520    0.0000 C   0  0
   13.9013  -16.6954    0.0000 O   0  0
   12.2513  -16.6954    0.0000 O   0  0
    6.0667  -14.5561    0.0000 O   0  0
    4.4640  -12.4042    0.0000 O   0  0
    7.7167  -14.5561    0.0000 O   0  0
    8.0403   -7.8808    0.0000 O   0  0
 24 25  2  0
 25 20  1  0
 14 13  2  0
 23 26  1  0
 13 10  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 22 27  1  0
 49 50  1  6
  5  6  1  0
 48 51  1  1
 47 52  1  6
  6  7  1  0
 46 53  1  1
  7  8  1  0
 53 54  1  0
  8  9  1  0
 54 55  1  0
  9  4  1  0
 55 56  2  0
  1  2  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 14 15  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 17 28  1  0
 62 65  1  0
  7 28  1  1
 61 66  1  0
  9  2  1  1
  6 67  1  6
 15 16  1  0
 68 67  1  1
  3 29  2  0
 16 17  2  0
  3 30  1  0
 17 18  1  0
 30 31  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 68  1  0
 18 19  2  0
 70 74  1  1
 31 32  1  0
 74 75  1  0
 19 14  1  0
 71 76  1  6
 31 33  2  0
 72 77  1  1
 73 78  1  6
 32 34  1  0
 78 79  1  0
 18 20  1  0
 79 80  1  0
 34 35  1  0
 79 81  2  0
  1  3  1  0
 80 82  2  0
 34 36  1  0
 82 83  1  0
  4  5  1  0
 36 37  1  0
 10 11  2  0
 36 38  2  0
 11 12  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 83  1  0
 35 39  1  0
 86 89  1  0
 12 15  2  0
 85 90  1  0
  5 93  1  1
 35 40  1  0
  4 91  1  1
 20 21  2  0
 39 41  2  0
 21 22  1  0
 39 42  1  0
 22 23  2  0
 10 43  1  0
 23 24  1  0
 12 92  1  0
 44 43  1  1
 24 94  1  0
M  END
> <Source_Id>
9004

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anemone blue anthocyanin 4"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)O)C(=O)O)O[C@H]2OC3=Cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4O=C3c7cc(O)c(O)c(O)c7)[C@H
](OC(=O)\C=C\c8ccc(O)c(O)c8)[C@@H](O)[C@@H]1O

> <MMDid>
40659

> <Molecular_Formula>
C58H59O36

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
0

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1331.278615

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
    6.5135   -0.7721    0.0000 C   0  0
    6.5100   -1.5997    0.0000 C   0  0
    7.2342   -0.3583    0.0000 C   0  0
    5.7997   -0.3514    0.0000 O   0  0
    7.1617   -1.9755    0.0000 O   0  0
    5.7928   -2.0100    0.0000 C   0  0
    7.9514   -0.7755    0.0000 C   0  0
    7.2342    0.4727    0.0000 C   0  0
    5.0790   -0.7652    0.0000 C   0  0
    7.9376   -2.4307    0.0000 C   0  0  2  0  0  0
    5.0755   -1.5928    0.0000 C   0  0
    8.6721   -0.3617    0.0000 C   0  0
    7.9549    0.8865    0.0000 C   0  0
    4.3617   -0.3480    0.0000 C   0  0
    7.9376   -3.2548    0.0000 O   0  0
    8.6549   -2.0169    0.0000 C   0  0  1  0  0  0
    4.3617   -2.0066    0.0000 C   0  0
    8.6755    0.4693    0.0000 C   0  0
    3.6445   -0.7652    0.0000 C   0  0
    8.6549   -3.6686    0.0000 C   0  0  1  0  0  0
    9.3652   -2.4307    0.0000 C   0  0  2  0  0  0
    8.6549   -1.1928    0.0000 O   0  0
    3.6445   -1.5928    0.0000 C   0  0
    4.3617   -2.8307    0.0000 O   0  0
    9.3893    0.8796    0.0000 O   0  0
    2.9307   -0.3549    0.0000 O   0  0
    9.3652   -3.2548    0.0000 C   0  0  2  0  0  0
    8.6549   -4.4928    0.0000 C   0  0
   10.0824   -2.0169    0.0000 O   0  0
   10.0824   -3.6652    0.0000 O   0  0
    7.9411   -4.9066    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
M  END
> <Source_Id>
9008

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40660

> <Molecular_Formula>
C21H21O10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.113475

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
    2.2552  -17.8804    0.0000 C   0  0
    2.2517  -18.7080    0.0000 C   0  0
    2.9759  -17.4666    0.0000 C   0  0
    1.5414  -17.4597    0.0000 O   0  0
    2.9034  -19.0838    0.0000 O   0  0
    1.5345  -19.1183    0.0000 C   0  0
    3.6931  -17.8838    0.0000 C   0  0
    2.9759  -16.6356    0.0000 C   0  0
    0.8207  -17.8735    0.0000 C   0  0
    3.6793  -19.5390    0.0000 C   0  0  2  0  0  0
    0.8172  -18.7011    0.0000 C   0  0
    4.4138  -17.4700    0.0000 C   0  0
    3.6966  -16.2218    0.0000 C   0  0
    0.1034  -17.4563    0.0000 C   0  0
    3.6793  -20.3631    0.0000 O   0  0
    4.3966  -19.1252    0.0000 C   0  0  1  0  0  0
    0.1034  -19.1149    0.0000 C   0  0
    4.4172  -16.6390    0.0000 C   0  0
   -0.6138  -17.8735    0.0000 C   0  0
    4.3966  -20.7769    0.0000 C   0  0  1  0  0  0
    5.1069  -19.5390    0.0000 C   0  0  2  0  0  0
    4.3966  -18.3011    0.0000 O   0  0
   -0.6138  -18.7011    0.0000 C   0  0
    0.1034  -19.9390    0.0000 O   0  0
    5.1310  -16.2287    0.0000 O   0  0
   -1.3276  -17.4632    0.0000 O   0  0
    5.1069  -20.3631    0.0000 C   0  0  2  0  0  0
    4.3966  -21.6011    0.0000 C   0  0
    5.8241  -19.1252    0.0000 O   0  0
    5.8241  -20.7735    0.0000 O   0  0
    3.6828  -22.0149    0.0000 O   0  0
    3.6981  -15.3968    0.0000 O   0  0
    5.1269  -17.8848    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
 13 32  1  0
  1  2  1  0
 12 33  1  0
M  END
> <Source_Id>
9009

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40661

> <Molecular_Formula>
C21H21O12

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.103305

$$$$

  SciTegic01210911002D

 34 37  0  0  1  0            999 V2000
    5.4742  -12.6671    0.0000 O   0  0
    6.2501  -13.1223    0.0000 C   0  0  2  0  0  0
    6.2501  -13.9464    0.0000 O   0  0
    6.9674  -12.7085    0.0000 C   0  0  1  0  0  0
    6.9674  -14.3602    0.0000 C   0  0  1  0  0  0
    7.6777  -13.1223    0.0000 C   0  0  2  0  0  0
    6.9674  -11.8844    0.0000 O   0  0
    7.6777  -13.9464    0.0000 C   0  0  2  0  0  0
    6.9674  -15.1844    0.0000 C   0  0
    8.3949  -12.7085    0.0000 O   0  0
    8.3949  -14.3568    0.0000 O   0  0
    6.2536  -15.5982    0.0000 O   0  0
    5.4790  -11.0049    0.0000 C   0  0
    4.7583  -11.4117    0.0000 C   0  0
    6.1928  -11.4221    0.0000 C   0  0
    5.4790  -10.1773    0.0000 C   0  0
    4.0411  -10.9980    0.0000 O   0  0
    4.7549  -12.2428    0.0000 C   0  0
    6.9135  -11.0117    0.0000 C   0  0
    6.1997   -9.7635    0.0000 C   0  0
    3.3204  -11.4083    0.0000 C   0  0
    4.0342  -12.6566    0.0000 C   0  0
    6.9169  -10.1842    0.0000 C   0  0
    7.6273  -11.4290    0.0000 O   0  0
    6.2031   -8.9324    0.0000 O   0  0
    3.3169  -12.2359    0.0000 C   0  0
    2.6031  -10.9945    0.0000 C   0  0
    7.6342   -9.7704    0.0000 O   0  0
    8.3445  -11.0186    0.0000 C   0  0
    2.6031  -12.6531    0.0000 C   0  0
    1.8893  -11.4083    0.0000 C   0  0
    1.8893  -12.2359    0.0000 C   0  0
    2.6066  -13.4807    0.0000 O   0  0
    1.1686  -10.9945    0.0000 O   0  0
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 18  1  1  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 26 30  1  0
 27 31  2  0
 30 32  2  0
 30 33  1  0
 31 34  1  0
 20 23  1  0
 22 26  1  0
 31 32  1  0
M  END
> <Source_Id>
9010

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Petunidin 3-O-glucoside"

> <Canonical_Smiles>
COc1cc(cc(O)c1O)C2=Oc3cc(O)cc(O)c3C=C2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
40662

> <Molecular_Formula>
C22H23O12

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
479.118955

$$$$

  SciTegic01210911002D

 35 38  0  0  1  0            999 V2000
    5.7703  -13.7166    0.0000 O   0  0
    6.5462  -14.1718    0.0000 C   0  0  2  0  0  0
    6.5462  -14.9959    0.0000 O   0  0
    7.2635  -13.7580    0.0000 C   0  0  1  0  0  0
    7.2635  -15.4097    0.0000 C   0  0  1  0  0  0
    7.9738  -14.1718    0.0000 C   0  0  2  0  0  0
    7.2635  -12.9339    0.0000 O   0  0
    7.9738  -14.9959    0.0000 C   0  0  2  0  0  0
    7.2635  -16.2339    0.0000 C   0  0
    8.6910  -13.7580    0.0000 O   0  0
    8.6910  -15.4063    0.0000 O   0  0
    6.5497  -16.6477    0.0000 O   0  0
    5.7814  -12.0603    0.0000 C   0  0
    5.0607  -12.4707    0.0000 C   0  0
    6.4951  -12.4776    0.0000 C   0  0
    5.7814  -11.2362    0.0000 C   0  0
    4.3434  -12.0569    0.0000 O   0  0
    5.0572  -13.3017    0.0000 C   0  0
    7.2158  -12.0707    0.0000 C   0  0
    6.5020  -10.8224    0.0000 C   0  0
    3.6227  -12.4638    0.0000 C   0  0
    4.3365  -13.7155    0.0000 C   0  0
    7.2193  -11.2397    0.0000 C   0  0
    7.9296  -12.4845    0.0000 O   0  0
    6.5055   -9.9914    0.0000 O   0  0
    3.6193  -13.2948    0.0000 C   0  0
    2.9089  -12.0534    0.0000 C   0  0
    7.9365  -10.8259    0.0000 O   0  0
    8.6503  -12.0776    0.0000 C   0  0
    5.7883   -9.5776    0.0000 C   0  0
    2.9089  -13.7121    0.0000 C   0  0
    2.1917  -12.4638    0.0000 C   0  0
    2.1917  -13.2948    0.0000 C   0  0
    2.9089  -14.5397    0.0000 O   0  0
    1.4710  -12.0534    0.0000 O   0  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 19 24  1  0
 20 25  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 31  1  0
 27 32  2  0
 31 33  2  0
 31 34  1  0
 32 35  1  0
 20 23  1  0
 22 26  1  0
 32 33  1  0
 18  1  1  0
M  END
> <Source_Id>
9011

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malvidin 3-O-glucoside"

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=Oc3cc(O)cc(O)c3C=C2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
40663

> <Molecular_Formula>
C23H25O12

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
493.134605

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
    1.9307   -2.7906    0.0000 O   0  0
    2.7066   -3.2458    0.0000 C   0  0  2  0  0  0
    2.7066   -4.0699    0.0000 O   0  0
    3.4239   -2.8320    0.0000 C   0  0  1  0  0  0
    3.4239   -4.4837    0.0000 C   0  0  1  0  0  0
    4.1342   -3.2458    0.0000 C   0  0  2  0  0  0
    3.4239   -2.0079    0.0000 O   0  0
    4.1342   -4.0699    0.0000 C   0  0  2  0  0  0
    3.4239   -5.3079    0.0000 C   0  0
    4.8514   -2.8320    0.0000 O   0  0
    4.8514   -4.4803    0.0000 O   0  0
    2.7101   -5.7217    0.0000 O   0  0
    1.2238   -1.5458    0.0000 C   0  0
    1.9445   -1.1320    0.0000 C   0  0
    0.5066   -1.1286    0.0000 O   0  0
    1.2204   -2.3768    0.0000 C   0  0
    2.6583   -1.5527    0.0000 C   0  0
    1.9445   -0.3044    0.0000 C   0  0
   -0.2141   -1.5389    0.0000 C   0  0
    0.4997   -2.7837    0.0000 C   0  0
    3.3790   -1.1389    0.0000 C   0  0
    2.6652    0.1094    0.0000 C   0  0
   -0.2176   -2.3699    0.0000 C   0  0
   -0.9314   -1.1251    0.0000 C   0  0
    3.3824   -0.3079    0.0000 C   0  0
    4.0928   -1.5527    0.0000 O   0  0
   -0.9314   -2.7837    0.0000 C   0  0
   -1.6451   -1.5389    0.0000 C   0  0
    4.0962    0.1025    0.0000 O   0  0
    4.8100   -1.1424    0.0000 C   0  0
   -1.6451   -2.3699    0.0000 C   0  0
   -0.9279   -3.6079    0.0000 O   0  0
   -2.3624   -1.1286    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  4  7  1  6
  5  8  1  0
  5  9  1  1
  6 10  1  1
  8 11  1  6
  9 12  1  0
  6  8  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 16  1  1  0
 17 21  1  0
 18 22  2  0
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 19 24  1  0
 21 25  2  0
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 23 27  1  0
 24 28  2  0
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 26 30  1  0
 27 31  2  0
 27 32  1  0
 28 33  1  0
 20 23  1  0
 22 25  1  0
 28 31  1  0
M  END
> <Source_Id>
9012

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Peonidin 3-O-glucoside"

> <Canonical_Smiles>
COc1cc(ccc1O)C2=Oc3cc(O)cc(O)c3C=C2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

> <MMDid>
40664

> <Molecular_Formula>
C22H23O11

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.12404

$$$$

  SciTegic01210911002D

 20 23  0  0  0  0            999 V2000
   17.0007  -18.3699    0.0000 C   0  0
   20.1421  -19.6424    0.0000 C   0  0
   20.4663  -18.8699    0.0000 C   0  0
   17.0283  -19.9906    0.0000 C   0  0
   16.3042  -18.7906    0.0000 C   0  0
   16.3180  -19.5975    0.0000 C   0  0
   15.5973  -20.0217    0.0000 O   0  0
   14.8732  -19.6148    0.0000 C   0  0
   15.5822  -18.3914    0.0000 O   0  0
   14.8625  -18.7958    0.0000 C   0  0
   19.8134  -18.3336    0.0000 C   0  0
   19.8061  -17.5225    0.0000 C   0  0
   19.1000  -17.1234    0.0000 C   0  0
   18.4013  -17.5352    0.0000 C   0  0
   19.1146  -18.7455    0.0000 C   0  0
   18.4091  -18.3463    0.0000 C   0  0
   17.7107  -18.7577    0.0000 C   0  0
   17.7177  -19.5682    0.0000 C   0  0
   18.4232  -19.9674    0.0000 C   0  0
   19.1217  -19.5561    0.0000 N   0  0
  5  9  1  0
 17  1  1  0
  9 10  1  0
 20  2  1  0
 11  3  1  0
 18  4  1  0
  1  5  2  0
 15 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  2  3  1  0
  5  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <Source_Id>
9056

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Vasconine"

> <Canonical_Smiles>
COc1cc2C=N3CCc4cccc(c2cc1OC)c34

> <MMDid>
40665

> <Molecular_Formula>
C17H16NO2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.118104

$$$$

  SciTegic01210911002D

 20 24  0  0  0  0            999 V2000
   12.4924  -11.3241    0.0000 C   0  0
   15.6504  -12.6050    0.0000 C   0  0
   15.9746  -11.8283    0.0000 C   0  0
   12.5200  -12.9532    0.0000 C   0  0
   14.5946   -9.2227    0.0000 O   0  0
   13.2065  -11.7160    0.0000 C   0  0
   13.2135  -12.5308    0.0000 C   0  0
   13.9232  -12.9300    0.0000 C   0  0
   14.6259  -12.5186    0.0000 N   0  0
   11.8055  -12.5601    0.0000 C   0  0
   11.7887  -11.7455    0.0000 C   0  0
   11.0086  -11.5111    0.0000 O   0  0
   10.5460  -12.1766    0.0000 C   0  0
   11.0358  -12.8265    0.0000 O   0  0
   13.9091  -11.3004    0.0000 C   0  0
   14.6141  -11.7038    0.0000 C   0  0
   15.3103  -11.2922    0.0000 C   0  0
   15.3055  -10.4816    0.0000 C   0  0
   14.6047  -10.0825    0.0000 C   0  0
   13.9044  -10.4898    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  9 16  1  0
  7  4  1  0
  1 11  2  0
 19  5  1  0
  4 10  2  0
  2  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6  1  1  0
  9  2  1  0
 17  3  1  0
 15  6  1  0
  6  7  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <Source_Id>
9057

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ungeremine"

> <Canonical_Smiles>
Oc1cc2CCN3=Cc4cc5OCOc5cc4c(c1)c23

> <MMDid>
40666

> <Molecular_Formula>
C16H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.081719

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
   18.1121  -17.0220    0.0000 C   0  0
   17.3948  -16.5944    0.0000 C   0  0
   18.8397  -16.6116    0.0000 C   0  0
   18.1086  -17.8530    0.0000 N   0  0
   16.6741  -17.0047    0.0000 C   0  0
   17.4052  -15.7634    0.0000 C   0  0
   18.8466  -15.7841    0.0000 C   0  0
   19.5431  -17.0358    0.0000 C   0  0
   17.3810  -18.2565    0.0000 C   0  0
   18.8293  -18.2634    0.0000 C   0  0
   16.6603  -17.8358    0.0000 C   0  0
   15.9569  -16.5841    0.0000 C   0  0
   18.1293  -15.3634    0.0000 C   0  0
   19.5638  -15.3806    0.0000 C   0  0
   15.9465  -18.2530    0.0000 C   0  0
   15.2328  -17.0013    0.0000 C   0  0
   15.2259  -17.8323    0.0000 C   0  0
   15.9397  -19.0806    0.0000 O   0  0
   14.5017  -18.2323    0.0000 O   0  0
   13.7914  -17.8116    0.0000 C   0  0
   15.2219  -19.4872    0.0000 C   0  0
   20.2707  -15.7978    0.0000 C   0  0
   20.2644  -16.6255    0.0000 C   0  0
   21.0497  -16.8872    0.0000 O   0  0
   21.5411  -16.2213    0.0000 C   0  0
   21.0598  -15.5480    0.0000 O   0  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  8 23  1  0
 11 15  1  0
 12 16  2  0
 14 22  1  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
  7 13  1  0
  9 11  1  0
 16 17  1  0
 18 21  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  END
> <Source_Id>
9093

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chelerythrine"

> <Canonical_Smiles>
COc1ccc2c(C=N(C)c3c2ccc4cc5OCOc5cc34)c1OC

> <MMDid>
40667

> <Molecular_Formula>
C21H18NO4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.123584

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
   18.0329  -17.0512    0.0000 C   0  0
   17.3156  -16.6236    0.0000 C   0  0
   18.7605  -16.6408    0.0000 C   0  0
   18.0294  -17.8822    0.0000 N   0  0
   16.5949  -17.0339    0.0000 C   0  0
   17.3260  -15.7926    0.0000 C   0  0
   18.7674  -15.8133    0.0000 C   0  0
   19.4639  -17.0650    0.0000 C   0  0
   17.3018  -18.2857    0.0000 C   0  0
   18.7501  -18.2926    0.0000 C   0  0
   16.5811  -17.8650    0.0000 C   0  0
   15.8777  -16.6133    0.0000 C   0  0
   18.0501  -15.3926    0.0000 C   0  0
   19.4846  -15.4098    0.0000 C   0  0
   20.1811  -16.6546    0.0000 C   0  0
   15.8673  -18.2822    0.0000 C   0  0
   15.1536  -17.0305    0.0000 C   0  0
   20.1915  -15.8270    0.0000 C   0  0
   15.1467  -17.8615    0.0000 C   0  0
   15.8605  -19.1098    0.0000 O   0  0
   14.4225  -18.2615    0.0000 O   0  0
   13.7122  -17.8408    0.0000 C   0  0
   15.1427  -19.5164    0.0000 C   0  0
   20.9105  -15.4224    0.0000 O   0  0
   20.8922  -17.0729    0.0000 O   0  0
   21.6113  -16.6677    0.0000 C   0  0
   21.6199  -15.8428    0.0000 C   0  0
   15.8809  -15.7883    0.0000 O   0  0
   15.1680  -15.3730    0.0000 C   0  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  2  0
 11 16  1  0
 12 17  2  0
 14 18  2  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 21 22  1  0
  7 13  1  0
  9 11  2  0
 15 18  1  0
 17 19  1  0
 20 23  1  0
  1  2  1  0
 18 24  1  0
  1  3  1  0
 15 25  1  0
 24 27  1  0
 25 26  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
 12 28  1  0
  3  7  2  0
 28 29  1  0
M  END
> <Source_Id>
9094

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sanguilutine"

> <Canonical_Smiles>
COC1=C(OC)C2=CN(=C3C(=C2C(=C1)OC)C=Cc4cc(OC)c(OC)cc34)C

> <MMDid>
40668

> <Molecular_Formula>
C23H24NO5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
394.165449

$$$$

  SciTegic01210911002D

 28 32  0  0  0  0            999 V2000
   18.1121  -17.0345    0.0000 C   0  0
   17.3948  -16.6069    0.0000 C   0  0
   18.8397  -16.6241    0.0000 C   0  0
   18.1086  -17.8655    0.0000 N   0  0
   16.6741  -17.0172    0.0000 C   0  0
   17.4052  -15.7759    0.0000 C   0  0
   18.8466  -15.7966    0.0000 C   0  0
   19.5431  -17.0483    0.0000 C   0  0
   17.3810  -18.2690    0.0000 C   0  0
   18.8293  -18.2759    0.0000 C   0  0
   16.6603  -17.8483    0.0000 C   0  0
   15.9569  -16.5966    0.0000 C   0  0
   18.1293  -15.3759    0.0000 C   0  0
   19.5638  -15.3931    0.0000 C   0  0
   15.9465  -18.2655    0.0000 C   0  0
   15.2328  -17.0138    0.0000 C   0  0
   15.2259  -17.8448    0.0000 C   0  0
   15.9397  -19.0931    0.0000 O   0  0
   14.5017  -18.2448    0.0000 O   0  0
   13.7914  -17.8241    0.0000 C   0  0
   15.2219  -19.4997    0.0000 C   0  0
   15.9601  -15.7716    0.0000 O   0  0
   15.2472  -15.3564    0.0000 C   0  0
   20.2707  -15.8103    0.0000 C   0  0
   20.2630  -16.6336    0.0000 C   0  0
   21.0437  -16.8953    0.0000 O   0  0
   21.5337  -16.2337    0.0000 C   0  0
   21.0560  -15.5632    0.0000 O   0  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 25  2  0
 11 15  1  0
 12 16  2  0
 14 24  2  0
 15 17  2  0
 15 18  1  0
 17 19  1  0
 19 20  1  0
  7 13  1  0
  9 11  2  0
 16 17  1  0
 18 21  1  0
  1  2  1  0
 12 22  1  0
  1  3  1  0
 22 23  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END
> <Source_Id>
9095

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chelilutine"

> <Canonical_Smiles>
COC1=C(OC)C2=CN(=C3C(=C2C(=C1)OC)C=Cc4cc5OCOc5cc34)C

> <MMDid>
40669

> <Molecular_Formula>
C22H20NO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.134149

$$$$

  SciTegic01210911002D

 28 32  0  0  0  0            999 V2000
   16.9065  -16.7314    0.0000 C   0  0
   16.1928  -17.1422    0.0000 C   0  0
   17.6243  -17.1576    0.0000 C   0  0
   16.9205  -15.9098    0.0000 C   0  0
   16.1774  -17.9652    0.0000 C   0  0
   15.4764  -16.7174    0.0000 C   0  0
   18.3380  -16.7538    0.0000 C   0  0
   17.6173  -17.9862    0.0000 N   0  0
   17.6397  -15.5060    0.0000 C   0  0
   16.8953  -18.3914    0.0000 C   0  0
   14.7557  -17.1352    0.0000 C   0  0
   15.4819  -15.8944    0.0000 O   0  0
   18.3520  -15.9266    0.0000 C   0  0
   19.0419  -17.1730    0.0000 C   0  0
   18.3351  -18.3985    0.0000 C   0  0
   14.7641  -15.4807    0.0000 C   0  0
   19.0643  -15.5284    0.0000 C   0  0
   19.7597  -16.7636    0.0000 C   0  0
   19.7737  -15.9406    0.0000 C   0  0
   15.4614  -18.3865    0.0000 C   0  0
   14.7487  -17.9638    0.0000 C   0  0
   14.1264  -18.5110    0.0000 O   0  0
   14.4546  -19.2718    0.0000 C   0  0
   15.2796  -19.1949    0.0000 O   0  0
   20.4922  -15.5352    0.0000 O   0  0
   20.4695  -17.1840    0.0000 O   0  0
   21.2025  -15.9547    0.0000 C   0  0
   21.1885  -16.7795    0.0000 C   0  0
  4  9  2  0
  5 20  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 17 19  2  0
  8 10  2  0
  9 13  1  0
 11 21  1  0
 18 19  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 19 25  1  0
  2  6  1  0
 18 26  1  0
  3  7  1  0
 25 27  1  0
  3  8  1  0
 26 28  1  0
M  END
> <Source_Id>
9096

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sanguirubine"

> <Canonical_Smiles>
COc1cc2ccc3c4c(OC)cc5OCOc5c4C=N(C)c3c2cc1OC

> <MMDid>
40670

> <Molecular_Formula>
C22H20NO5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.134149

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
   17.6695  -19.0346    0.0000 C   0  0
   16.9523  -19.4449    0.0000 C   0  0
   18.3902  -19.4380    0.0000 N   0  0
   17.6626  -18.2105    0.0000 C   0  0
   16.9557  -20.2725    0.0000 C   0  0
   16.2419  -19.0311    0.0000 C   0  0
   19.1005  -19.0208    0.0000 C   0  0
   18.3936  -20.2691    0.0000 C   0  0
   18.3764  -17.7898    0.0000 C   0  0
   17.6764  -20.6863    0.0000 C   0  0
   16.2419  -20.6898    0.0000 C   0  0
   15.5212  -19.4449    0.0000 C   0  0
   19.0936  -18.1967    0.0000 C   0  0
   18.3695  -16.9656    0.0000 C   0  0
   15.5212  -20.2725    0.0000 C   0  0
   14.8074  -19.0311    0.0000 O   0  0
   19.8040  -17.7760    0.0000 C   0  0
   19.0764  -16.5518    0.0000 C   0  0
   14.8074  -20.6898    0.0000 O   0  0
   19.7936  -16.9518    0.0000 C   0  0
   20.5212  -18.1829    0.0000 O   0  0
   20.5040  -16.5346    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  9 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 20 22  1  0
  8 10  1  0
  9 13  2  0
 12 15  1  0
 18 20  1  0
M  END
> <Source_Id>
9179

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,3,9,10-Tetrahydroxyberberine"

> <Canonical_Smiles>
Oc1cc2CCN3=Cc4c(O)c(O)ccc4C=C3c2cc1O

> <MMDid>
40671

> <Molecular_Formula>
C17H14NO4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.092284

$$$$

  SciTegic01210911002D

 54 59  0  0  1  0            999 V2000
   16.4132  -23.5053    0.0000 C   0  0
   15.6953  -23.9191    0.0000 O   0  0
   15.6874  -24.7458    0.0000 C   0  0
   14.9649  -25.1556    0.0000 C   0  0
   16.4020  -25.1692    0.0000 O   0  0
   14.9582  -25.9833    0.0000 C   0  0
   14.2363  -26.3900    0.0000 C   0  0
   13.5293  -25.9703    0.0000 C   0  0
   12.8074  -26.3771    0.0000 C   0  0
   12.8008  -27.2062    0.0000 C   0  0
   13.5160  -27.6286    0.0000 C   0  0
   14.2338  -27.2177    0.0000 C   0  0
   12.0788  -27.6171    0.0000 O   0  0
   11.4847  -22.2641    0.0000 C   0  0  2  0  0  0
   10.7684  -21.8511    0.0000 O   0  0
   10.0497  -22.2636    0.0000 C   0  0  1  0  0  0
   10.0497  -23.0927    0.0000 C   0  0  2  0  0  0
   10.7684  -23.5094    0.0000 C   0  0  1  0  0  0
   11.4870  -23.0927    0.0000 C   0  0  1  0  0  0
   12.2062  -23.5084    0.0000 O   0  0
   10.7684  -24.3386    0.0000 O   0  0
    9.3311  -23.5094    0.0000 O   0  0
    9.3311  -21.8511    0.0000 C   0  0
   14.2593  -19.7638    0.0000 C   0  0
   14.2558  -20.5955    0.0000 C   0  0
   14.9842  -19.3500    0.0000 C   0  0
   13.5455  -19.3431    0.0000 O   0  0
   14.9117  -20.9755    0.0000 O   0  0
   13.5386  -21.0100    0.0000 C   0  0
   15.7056  -19.7672    0.0000 C   0  0
   14.9842  -18.5148    0.0000 C   0  0
   12.8207  -19.7569    0.0000 C   0  0
   15.6918  -21.4307    0.0000 C   0  0  2  0  0  0
   12.8172  -20.5886    0.0000 C   0  0
   16.4304  -19.3534    0.0000 C   0  0
   15.7091  -18.0968    0.0000 C   0  0
   12.0992  -19.3397    0.0000 C   0  0
   15.6918  -22.2590    0.0000 O   0  0
   16.4132  -21.0169    0.0000 C   0  0  1  0  0  0
   12.0992  -21.0066    0.0000 C   0  0
   16.4338  -18.5182    0.0000 C   0  0
   11.3778  -19.7569    0.0000 C   0  0
   16.4132  -22.6769    0.0000 C   0  0  1  0  0  0
   17.1277  -21.4307    0.0000 C   0  0  2  0  0  0
   16.4132  -20.1886    0.0000 O   0  0
   11.3778  -20.5886    0.0000 C   0  0
   17.1518  -18.1037    0.0000 O   0  0
   10.6599  -19.3466    0.0000 O   0  0
   17.1277  -22.2590    0.0000 C   0  0  2  0  0  0
   17.8491  -21.0169    0.0000 O   0  0
   17.8491  -22.6735    0.0000 O   0  0
   12.1001  -21.8358    0.0000 O   0  0
    8.6166  -22.2635    0.0000 O   0  0
   13.5104  -28.4536    0.0000 O   0  0
 10 13  1  0
  6  7  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 38 43  1  0
 39 44  1  0
 39 45  1  6
 40 46  2  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 43  1  1  1
 44 50  1  1
 49 51  1  6
 32 34  2  0
 36 41  1  0
 42 46  1  0
 44 49  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 52  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 52  1  1
 23 53  1  0
 11 54  1  0
M  END
> <Source_Id>
9342

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc3O=C(C(=Cc23)O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40672

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210911002D

 60 65  0  0  1  0            999 V2000
   33.3132  -23.3387    0.0000 C   0  0
   32.5953  -23.7525    0.0000 O   0  0
   32.5874  -24.5792    0.0000 C   0  0
   31.8649  -24.9890    0.0000 C   0  0
   33.3020  -25.0026    0.0000 O   0  0
   31.8582  -25.8167    0.0000 C   0  0
   31.1363  -26.2234    0.0000 C   0  0
   30.4293  -25.8037    0.0000 C   0  0
   29.7074  -26.2105    0.0000 C   0  0
   29.7008  -27.0396    0.0000 C   0  0
   30.4160  -27.4620    0.0000 C   0  0
   31.1338  -27.0511    0.0000 C   0  0
   28.9788  -27.4505    0.0000 O   0  0
   28.3847  -22.0975    0.0000 C   0  0  2  0  0  0
   27.6684  -21.6845    0.0000 O   0  0
   26.9497  -22.0970    0.0000 C   0  0  1  0  0  0
   26.9497  -22.9261    0.0000 C   0  0  2  0  0  0
   27.6684  -23.3428    0.0000 C   0  0  1  0  0  0
   28.3870  -22.9261    0.0000 C   0  0  1  0  0  0
   29.1062  -23.3418    0.0000 O   0  0
   27.6684  -24.1720    0.0000 O   0  0
   26.2311  -23.3428    0.0000 O   0  0
   26.2311  -21.6845    0.0000 C   0  0
   31.1593  -19.5972    0.0000 C   0  0
   31.1558  -20.4289    0.0000 C   0  0
   31.8842  -19.1834    0.0000 C   0  0
   30.4455  -19.1765    0.0000 O   0  0
   31.8117  -20.8089    0.0000 O   0  0
   30.4386  -20.8434    0.0000 C   0  0
   32.6056  -19.6006    0.0000 C   0  0
   31.8842  -18.3482    0.0000 C   0  0
   29.7207  -19.5903    0.0000 C   0  0
   32.5918  -21.2641    0.0000 C   0  0  2  0  0  0
   29.7172  -20.4220    0.0000 C   0  0
   33.3304  -19.1868    0.0000 C   0  0
   32.6091  -17.9302    0.0000 C   0  0
   28.9992  -19.1731    0.0000 C   0  0
   32.5918  -22.0924    0.0000 O   0  0
   33.3132  -20.8503    0.0000 C   0  0  1  0  0  0
   28.9992  -20.8400    0.0000 C   0  0
   33.3338  -18.3516    0.0000 C   0  0
   28.2778  -19.5903    0.0000 C   0  0
   33.3132  -22.5103    0.0000 C   0  0  1  0  0  0
   34.0277  -21.2641    0.0000 C   0  0  2  0  0  0
   33.3132  -20.0220    0.0000 O   0  0
   28.2778  -20.4220    0.0000 C   0  0
   34.0518  -17.9371    0.0000 O   0  0
   27.5599  -19.1800    0.0000 O   0  0
   34.0277  -22.0924    0.0000 C   0  0  2  0  0  0
   34.7491  -20.8503    0.0000 O   0  0
   34.7491  -22.5069    0.0000 O   0  0
   29.0001  -21.6692    0.0000 O   0  0
   25.5166  -22.0969    0.0000 O   0  0
   30.4104  -28.2869    0.0000 O   0  0
   24.8022  -21.6843    0.0000 C   0  0
   24.0877  -22.0967    0.0000 C   0  0
   24.8023  -20.8593    0.0000 O   0  0
   23.3732  -21.6841    0.0000 C   0  0
   22.6587  -22.0965    0.0000 O   0  0
   23.3733  -20.8591    0.0000 O   0  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 30 35  1  0
 31 36  2  0
 32 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  0
 35 41  2  0
 37 42  2  0
 38 43  1  0
 39 44  1  0
 39 45  1  6
 40 46  2  0
 41 47  1  0
 42 48  1  0
 43 49  1  0
 43  1  1  1
 44 50  1  1
 49 51  1  6
 32 34  2  0
 36 41  1  0
 42 46  1  0
 44 49  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 25 29  2  0
 26 30  2  0
 26 31  1  0
 27 32  1  0
 33 28  1  1
 29 34  1  0
 19 20  1  6
 40 52  1  0
 18 21  1  1
 17 22  1  6
 16 23  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 14 52  1  1
 23 53  1  0
 11 54  1  0
 10 13  1  0
 53 55  1  0
  6  7  1  0
 55 56  1  0
  1  2  1  0
 55 57  2  0
  2  3  1  0
 56 58  1  0
  3  4  1  0
 58 59  2  0
  3  5  2  0
 58 60  1  0
M  END
> <Source_Id>
9343

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4'''-Demalonylsalvianin"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)cc6)[C@@H]1O

> <MMDid>
40673

> <Molecular_Formula>
C39H39O21

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.19839

$$$$

  SciTegic01210911002D

 37 40  0  0  1  0            999 V2000
   -1.0448  -48.6096    0.0000 C   0  0
   -1.0483  -49.4372    0.0000 C   0  0
   -0.3241  -48.1958    0.0000 C   0  0
   -1.7586  -48.1889    0.0000 O   0  0
   -0.3966  -49.8130    0.0000 O   0  0
   -1.7655  -49.8475    0.0000 C   0  0
    0.3931  -48.6130    0.0000 C   0  0
   -0.3241  -47.3648    0.0000 C   0  0
   -2.4793  -48.6027    0.0000 C   0  0
    0.3793  -50.2682    0.0000 C   0  0  2  0  0  0
   -2.4828  -49.4303    0.0000 C   0  0
    1.1138  -48.1992    0.0000 C   0  0
    0.3966  -46.9510    0.0000 C   0  0
   -3.1966  -48.1855    0.0000 C   0  0
    0.3793  -51.0923    0.0000 O   0  0
    1.0966  -49.8544    0.0000 C   0  0  1  0  0  0
   -3.1966  -49.8441    0.0000 C   0  0
    1.1172  -47.3682    0.0000 C   0  0
   -3.9138  -48.6027    0.0000 C   0  0
    1.0966  -51.5061    0.0000 C   0  0  1  0  0  0
    1.8069  -50.2682    0.0000 C   0  0  2  0  0  0
    1.0966  -49.0303    0.0000 O   0  0
   -3.9138  -49.4303    0.0000 C   0  0
   -3.1966  -50.6682    0.0000 O   0  0
    1.8310  -46.9579    0.0000 O   0  0
   -4.6276  -48.1924    0.0000 O   0  0
    1.8069  -51.0923    0.0000 C   0  0  2  0  0  0
    1.0966  -52.3303    0.0000 C   0  0
    2.5241  -49.8544    0.0000 O   0  0
    2.5241  -51.5027    0.0000 O   0  0
    0.3828  -52.7441    0.0000 O   0  0
   -0.3324  -52.3329    0.0000 C   0  0
   -1.0462  -52.7466    0.0000 C   0  0
   -1.7614  -52.3354    0.0000 C   0  0
   -0.3339  -51.5079    0.0000 O   0  0
   -1.7628  -51.5104    0.0000 O   0  0
   -2.4751  -52.7492    0.0000 O   0  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  1  3  1  0
 33 34  1  0
  1  4  2  0
 32 35  2  0
  2  5  1  0
 34 36  1  0
  2  6  2  0
 34 37  2  0
M  END
> <Source_Id>
9344

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)cc4)[C@H](O)[C@H]1O

> <MMDid>
40674

> <Molecular_Formula>
C24H23O13

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.11387

$$$$

  SciTegic01210911002D

 38 41  0  0  1  0            999 V2000
    9.7135  -48.8596    0.0000 C   0  0
    9.7100  -49.6872    0.0000 C   0  0
   10.4342  -48.4458    0.0000 C   0  0
    8.9997  -48.4389    0.0000 O   0  0
   10.3617  -50.0630    0.0000 O   0  0
    8.9928  -50.0975    0.0000 C   0  0
   11.1514  -48.8630    0.0000 C   0  0
   10.4342  -47.6148    0.0000 C   0  0
    8.2790  -48.8527    0.0000 C   0  0
   11.1376  -50.5182    0.0000 C   0  0  2  0  0  0
    8.2755  -49.6803    0.0000 C   0  0
   11.8721  -48.4492    0.0000 C   0  0
   11.1549  -47.2010    0.0000 C   0  0
    7.5617  -48.4355    0.0000 C   0  0
   11.1376  -51.3423    0.0000 O   0  0
   11.8549  -50.1044    0.0000 C   0  0  1  0  0  0
    7.5617  -50.0941    0.0000 C   0  0
   11.8755  -47.6182    0.0000 C   0  0
    6.8445  -48.8527    0.0000 C   0  0
   11.8549  -51.7561    0.0000 C   0  0  1  0  0  0
   12.5652  -50.5182    0.0000 C   0  0  2  0  0  0
   11.8549  -49.2803    0.0000 O   0  0
    6.8445  -49.6803    0.0000 C   0  0
    7.5617  -50.9182    0.0000 O   0  0
   12.5893  -47.2079    0.0000 O   0  0
    6.1307  -48.4424    0.0000 O   0  0
   12.5652  -51.3423    0.0000 C   0  0  2  0  0  0
   11.8549  -52.5803    0.0000 C   0  0
   13.2824  -50.1044    0.0000 O   0  0
   13.2824  -51.7527    0.0000 O   0  0
   11.1411  -52.9941    0.0000 O   0  0
   10.4259  -52.5829    0.0000 C   0  0
    9.7122  -52.9966    0.0000 C   0  0
    8.9970  -52.5854    0.0000 C   0  0
   10.4244  -51.7579    0.0000 O   0  0
    8.9955  -51.7604    0.0000 O   0  0
    8.2832  -52.9992    0.0000 O   0  0
   12.5852  -48.8640    0.0000 O   0  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 17 24  1  0
 18 25  1  0
 19 26  1  0
 20 27  1  0
 20 28  1  1
 21 29  1  1
 27 30  1  6
 28 31  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 27  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  1  3  1  0
 33 34  1  0
  1  4  2  0
 32 35  2  0
  2  5  1  0
 34 36  1  0
  2  6  2  0
 34 37  2  0
  3  7  2  0
 12 38  1  0
M  END
> <Source_Id>
9345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)c(O)c4)[C@H](O)[C@H]1O

> <MMDid>
40675

> <Molecular_Formula>
C24H23O14

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.108785

$$$$

  SciTegic01210911002D

 41 45  0  0  1  0            999 V2000
   22.7693  -49.2829    0.0000 C   0  0
   22.7658  -50.1036    0.0000 C   0  0
   23.4831  -48.8794    0.0000 C   0  0
   22.0658  -48.8656    0.0000 O   0  0
   22.0589  -50.5070    0.0000 C   0  0
   23.5693  -50.5622    0.0000 O   0  0
   24.1831  -49.2932    0.0000 C   0  0
   23.4831  -48.0656    0.0000 C   0  0
   21.3520  -49.2760    0.0000 C   0  0
   21.3486  -50.1001    0.0000 C   0  0
   24.3589  -51.0932    0.0000 C   0  0  2  0  0  0
   24.8900  -48.8898    0.0000 C   0  0
   24.1934  -47.6622    0.0000 C   0  0
   20.6417  -48.8622    0.0000 C   0  0
   20.6417  -50.5036    0.0000 C   0  0
   24.3314  -51.9105    0.0000 O   0  0
   25.0831  -50.7105    0.0000 C   0  0  1  0  0  0
   24.8969  -48.0760    0.0000 C   0  0
   19.9314  -49.2760    0.0000 C   0  0
   19.9314  -50.1001    0.0000 C   0  0
   20.6417  -51.3277    0.0000 O   0  0
   25.0245  -52.3449    0.0000 C   0  0  2  0  0  0
   25.7762  -51.1449    0.0000 C   0  0  2  0  0  0
   25.1141  -49.8967    0.0000 O   0  0
   25.6072  -47.6691    0.0000 O   0  0
   19.2210  -48.8622    0.0000 O   0  0
   24.9934  -53.1587    0.0000 C   0  0
   25.7452  -51.9622    0.0000 C   0  0  2  0  0  0
   26.4969  -50.7622    0.0000 O   0  0
   24.3107  -53.5380    0.0000 O   0  0
   26.4348  -52.4001    0.0000 O   0  0
   23.4934  -53.0346    0.0000 C   0  0  1  0  0  0
   22.7727  -53.4139    0.0000 C   0  0  1  0  0  0
   23.5245  -52.2174    0.0000 O   0  0
   22.0865  -52.9794    0.0000 C   0  0  1  0  0  0
   22.7451  -54.2277    0.0000 O   0  0
   22.8314  -51.7829    0.0000 C   0  0  2  0  0  0
   22.1141  -52.1691    0.0000 C   0  0  2  0  0  0
   21.3624  -53.3656    0.0000 O   0  0
   22.8624  -50.9656    0.0000 C   0  0
   21.4176  -51.7346    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11  6  1  1
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  0
 19 26  1  0
 22 27  1  1
 22 28  1  0
 23 29  1  1
 27 30  1  0
 28 31  1  6
 32 30  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  6
 37 40  1  6
 38 41  1  1
  9 10  2  0
 13 18  1  0
 19 20  1  0
 23 28  1  0
 37 38  1  0
M  END
> <Source_Id>
9346

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-rutinoside"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
40676

> <Molecular_Formula>
C27H31O14

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.171385

$$$$

  SciTegic01210911002D

 52 57  0  0  1  0            999 V2000
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    0.1408   -2.3036    0.0000 C   0  0
    0.8581   -1.0794    0.0000 C   0  0
   -0.5592   -1.0656    0.0000 O   0  0
   -0.5661   -2.7070    0.0000 C   0  0
    0.9443   -2.7622    0.0000 O   0  0
    1.5581   -1.4932    0.0000 C   0  0
    0.8581   -0.2656    0.0000 C   0  0
   -1.2730   -1.4760    0.0000 C   0  0
   -1.2764   -2.3001    0.0000 C   0  0
    1.7339   -3.2932    0.0000 C   0  0  2  0  0  0
    2.2650   -1.0898    0.0000 C   0  0
    1.5684    0.1378    0.0000 C   0  0
   -1.9833   -1.0622    0.0000 C   0  0
   -1.9833   -2.7036    0.0000 C   0  0
    1.7064   -4.1105    0.0000 O   0  0
    2.4581   -2.9105    0.0000 C   0  0  1  0  0  0
    2.2719   -0.2760    0.0000 C   0  0
   -2.6936   -1.4760    0.0000 C   0  0
   -2.6936   -2.3001    0.0000 C   0  0
   -1.9833   -3.5277    0.0000 O   0  0
    2.3995   -4.5449    0.0000 C   0  0  2  0  0  0
    3.1512   -3.3449    0.0000 C   0  0  2  0  0  0
    2.4891   -2.0967    0.0000 O   0  0
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   -3.4040   -1.0622    0.0000 O   0  0
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    3.8719   -2.9622    0.0000 O   0  0
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    3.8098   -4.6001    0.0000 O   0  0
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    0.8995   -4.4174    0.0000 O   0  0
   -0.5385   -5.1794    0.0000 C   0  0  1  0  0  0
    0.1201   -6.4277    0.0000 O   0  0
    0.2064   -3.9829    0.0000 C   0  0  2  0  0  0
   -0.5109   -4.3691    0.0000 C   0  0  2  0  0  0
   -1.2626   -5.5656    0.0000 O   0  0
    0.2374   -3.1656    0.0000 C   0  0
   -1.2074   -3.9346    0.0000 O   0  0
   -2.6978   -3.9402    0.0000 C   0  0  2  0  0  0
   -3.4084   -3.5271    0.0000 O   0  0
   -4.1229   -3.9396    0.0000 C   0  0  1  0  0  0
   -4.1229   -4.7646    0.0000 C   0  0  2  0  0  0
   -3.4084   -5.1771    0.0000 C   0  0  1  0  0  0
   -2.6940   -4.7646    0.0000 C   0  0  1  0  0  0
   -1.9786   -5.1754    0.0000 O   0  0
   -3.4084   -6.0021    0.0000 O   0  0
   -4.8374   -5.1771    0.0000 O   0  0
   -4.8374   -3.5271    0.0000 C   0  0
   -5.5519   -3.9396    0.0000 O   0  0
  7 12  1  0
  8 13  2  0
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 10 15  1  0
 11 16  1  0
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 18 25  1  0
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 27 30  1  0
 28 31  1  6
 32 30  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
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 37 40  1  6
 38 41  1  1
  9 10  2  0
 13 18  1  0
 19 20  1  0
 23 28  1  0
 37 38  1  0
 42 21  1  1
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
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 47 42  1  0
  3  7  2  0
 47 48  1  6
  3  8  1  0
 46 49  1  1
  4  9  1  0
 45 50  1  6
  5 10  1  0
 44 51  1  1
 11  6  1  1
 51 52  1  0
M  END
> <Source_Id>
9347

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
40677

> <Molecular_Formula>
C33H41O19

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.22421

$$$$

  SciTegic01210911002D

 53 58  0  0  1  0            999 V2000
   14.8401   -1.4829    0.0000 C   0  0
   14.8366   -2.3036    0.0000 C   0  0
   15.5539   -1.0794    0.0000 C   0  0
   14.1366   -1.0656    0.0000 O   0  0
   14.1297   -2.7070    0.0000 C   0  0
   15.6401   -2.7622    0.0000 O   0  0
   16.2539   -1.4932    0.0000 C   0  0
   15.5539   -0.2656    0.0000 C   0  0
   13.4228   -1.4760    0.0000 C   0  0
   13.4194   -2.3001    0.0000 C   0  0
   16.4297   -3.2932    0.0000 C   0  0  2  0  0  0
   16.9608   -1.0898    0.0000 C   0  0
   16.2642    0.1378    0.0000 C   0  0
   12.7125   -1.0622    0.0000 C   0  0
   12.7125   -2.7036    0.0000 C   0  0
   16.4022   -4.1105    0.0000 O   0  0
   17.1539   -2.9105    0.0000 C   0  0  1  0  0  0
   16.9677   -0.2760    0.0000 C   0  0
   12.0022   -1.4760    0.0000 C   0  0
   12.0022   -2.3001    0.0000 C   0  0
   12.7125   -3.5277    0.0000 O   0  0
   17.0953   -4.5449    0.0000 C   0  0  2  0  0  0
   17.8470   -3.3449    0.0000 C   0  0  2  0  0  0
   17.1849   -2.0967    0.0000 O   0  0
   17.6780    0.1309    0.0000 O   0  0
   11.2918   -1.0622    0.0000 O   0  0
   17.0642   -5.3587    0.0000 C   0  0
   17.8160   -4.1622    0.0000 C   0  0  2  0  0  0
   18.5677   -2.9622    0.0000 O   0  0
   16.3815   -5.7380    0.0000 O   0  0
   18.5056   -4.6001    0.0000 O   0  0
   15.5642   -5.2346    0.0000 C   0  0  1  0  0  0
   14.8435   -5.6139    0.0000 C   0  0  1  0  0  0
   15.5953   -4.4174    0.0000 O   0  0
   14.1573   -5.1794    0.0000 C   0  0  1  0  0  0
   14.8159   -6.4277    0.0000 O   0  0
   14.9022   -3.9829    0.0000 C   0  0  2  0  0  0
   14.1849   -4.3691    0.0000 C   0  0  2  0  0  0
   13.4332   -5.5656    0.0000 O   0  0
   14.9332   -3.1656    0.0000 C   0  0
   13.4884   -3.9346    0.0000 O   0  0
   11.9981   -3.9402    0.0000 C   0  0  2  0  0  0
   11.2874   -3.5271    0.0000 O   0  0
   10.5729   -3.9396    0.0000 C   0  0  1  0  0  0
   10.5729   -4.7646    0.0000 C   0  0  2  0  0  0
   11.2874   -5.1771    0.0000 C   0  0  1  0  0  0
   12.0019   -4.7646    0.0000 C   0  0  1  0  0  0
   12.7173   -5.1754    0.0000 O   0  0
   11.2874   -6.0021    0.0000 O   0  0
    9.8584   -5.1771    0.0000 O   0  0
    9.8584   -3.5271    0.0000 C   0  0
    9.1440   -3.9396    0.0000 O   0  0
   17.6725   -1.5071    0.0000 O   0  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 17 24  1  6
 18 25  1  0
 19 26  1  0
 22 27  1  1
 22 28  1  0
 23 29  1  1
 27 30  1  0
 28 31  1  6
 32 30  1  1
 32 33  1  0
 32 34  1  0
 33 35  1  0
 33 36  1  6
 34 37  1  0
 35 38  1  0
 35 39  1  6
 37 40  1  6
 38 41  1  1
  9 10  2  0
 13 18  1  0
 19 20  1  0
 23 28  1  0
 37 38  1  0
 42 21  1  1
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
  3  7  2  0
 47 48  1  6
  3  8  1  0
 46 49  1  1
  4  9  1  0
 45 50  1  6
  5 10  1  0
 44 51  1  1
 11  6  1  1
 51 52  1  0
  7 12  1  0
 12 53  1  0
M  END
> <Source_Id>
9348

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
40678

> <Molecular_Formula>
C33H41O20

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.219125

$$$$

  SciTegic01210911002D

 66 71  0  0  1  0            999 V2000
    5.6965  -34.4762    0.0000 C   0  0
    4.9786  -34.8900    0.0000 O   0  0
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    4.2482  -36.1265    0.0000 C   0  0
    5.6853  -36.1401    0.0000 O   0  0
    4.2415  -36.9542    0.0000 C   0  0
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    2.8126  -36.9412    0.0000 C   0  0
    2.0907  -37.3480    0.0000 C   0  0
    2.0841  -38.1771    0.0000 C   0  0
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    3.5171  -38.1886    0.0000 C   0  0
    1.3621  -38.5880    0.0000 O   0  0
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   -0.6670  -33.2345    0.0000 C   0  0  1  0  0  0
   -0.6670  -34.0636    0.0000 C   0  0  2  0  0  0
    0.0517  -34.4803    0.0000 C   0  0  1  0  0  0
    0.7703  -34.0636    0.0000 C   0  0  1  0  0  0
    1.4895  -34.4793    0.0000 O   0  0
    0.0517  -35.3095    0.0000 O   0  0
   -1.3856  -34.4803    0.0000 O   0  0
   -1.3856  -32.8220    0.0000 C   0  0
    3.5426  -30.7347    0.0000 C   0  0
    3.5391  -31.5664    0.0000 C   0  0
    4.2675  -30.3209    0.0000 C   0  0
    2.8288  -30.3140    0.0000 O   0  0
    4.1950  -31.9464    0.0000 O   0  0
    2.8219  -31.9809    0.0000 C   0  0
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    2.1040  -30.7278    0.0000 C   0  0
    4.9751  -32.4016    0.0000 C   0  0  2  0  0  0
    2.1005  -31.5595    0.0000 C   0  0
    5.7137  -30.3243    0.0000 C   0  0
    4.9924  -29.0677    0.0000 C   0  0
    1.3825  -30.3106    0.0000 C   0  0
    4.9751  -33.2299    0.0000 O   0  0
    5.6965  -31.9878    0.0000 C   0  0  1  0  0  0
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    5.7171  -29.4891    0.0000 C   0  0
    0.6611  -30.7278    0.0000 C   0  0
    5.6965  -33.6478    0.0000 C   0  0  1  0  0  0
    6.4110  -32.4016    0.0000 C   0  0  2  0  0  0
    5.6965  -31.1595    0.0000 O   0  0
    0.6611  -31.5595    0.0000 C   0  0
    6.4351  -29.0746    0.0000 O   0  0
   -0.0568  -30.3175    0.0000 O   0  0
    6.4110  -33.2299    0.0000 C   0  0  2  0  0  0
    7.1324  -31.9878    0.0000 O   0  0
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    1.3834  -32.8067    0.0000 O   0  0
   -2.1001  -33.2344    0.0000 O   0  0
    2.7937  -39.4244    0.0000 O   0  0
   -2.8145  -32.8218    0.0000 C   0  0
   -3.5290  -33.2342    0.0000 C   0  0
   -2.8144  -31.9968    0.0000 O   0  0
   -4.2434  -32.8216    0.0000 C   0  0
   -4.9580  -33.2340    0.0000 O   0  0
   -4.2433  -31.9966    0.0000 O   0  0
   -0.6627  -35.7220    0.0000 C   0  0
   -0.6627  -36.5470    0.0000 O   0  0
   -1.3772  -35.3095    0.0000 C   0  0
   -2.0917  -35.7220    0.0000 C   0  0
   -2.8062  -35.3095    0.0000 O   0  0
   -2.0917  -36.5470    0.0000 O   0  0
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 40 52  1  0
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 14 52  1  1
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 11 54  1  0
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 53 55  1  0
  6  7  1  0
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  3  4  1  0
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  4  6  2  0
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 64 65  2  0
 11 12  2  0
 64 66  1  0
M  END
> <Source_Id>
9349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Salvianin"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)cc6)[C@@H]1O

> <MMDid>
40679

> <Molecular_Formula>
C42H41O24

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
929.198785

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
   20.8705  -19.8507    0.0000 C   0  0  1  0  0  0
   19.6778  -20.4930    0.0000 C   0  0  1  0  0  0
   20.8705  -18.4746    0.0000 C   0  0  1  0  0  0
   23.2558  -19.8507    0.0000 C   0  0
   18.5310  -19.8049    0.0000 C   0  0  1  0  0  0
   19.6778  -21.8691    0.0000 C   0  0
   22.0632  -17.8324    0.0000 C   0  0  2  0  0  0
   19.7237  -17.7865    0.0000 C   0  0
   23.2558  -18.5205    0.0000 C   0  0
   17.3383  -20.4930    0.0000 C   0  0  2  0  0  0
   18.5310  -18.4746    0.0000 C   0  0  2  0  0  0
   18.4851  -22.5571    0.0000 C   0  0
   22.0632  -16.1117    0.0000 C   0  0
   17.3383  -21.8691    0.0000 C   0  0
   16.1457  -19.8049    0.0000 C   0  0
   17.3383  -17.7865    0.0000 O   0  0
   23.2100  -15.4236    0.0000 C   0  0
   20.8705  -15.4236    0.0000 O   0  0
   16.1457  -22.5571    0.0000 C   0  0
   14.9990  -20.4930    0.0000 C   0  0
   24.4025  -16.1117    0.0000 O   0  0
   14.9990  -21.8691    0.0000 C   0  0
   25.5493  -15.4236    0.0000 C   0  0
   13.8063  -22.5571    0.0000 O   0  0
   26.7420  -16.1117    0.0000 C   0  0
   25.5493  -14.0475    0.0000 O   0  0
   27.9347  -15.4236    0.0000 C   0  0
   29.1273  -16.1117    0.0000 C   0  0
   30.2741  -15.4236    0.0000 O   0  0
   29.1273  -17.4878    0.0000 O   0  0
   20.8705  -17.0965    0.0000 C   0  0
   17.3383  -19.1148    0.0000 C   0  0
   23.2566  -17.1433    0.0000 O   0  0
   32.3400  -15.4700    0.0000 Na  0  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  5 11  1  0
  6 12  1  0
  7 13  1  1
 10 14  1  0
 10 15  1  0
 11 16  1  1
 13 17  1  0
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 14 19  2  0
 15 20  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
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 23 26  2  0
  7  9  1  0
  8 11  1  0
 12 14  1  0
 20 22  1  0
  1  2  1  0
 25 27  1  0
  1  3  1  0
 27 28  1  0
  1  4  1  1
 28 29  1  0
  2  5  1  0
 28 30  2  0
  2  6  1  6
  3 31  1  1
 10 32  1  1
  7 33  1  6
M  END
> <Source_Id>
9356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prednisolone sodium succinate"

> <Canonical_Smiles>
[Na].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O

> <MMDid>
40680

> <Molecular_Formula>
C25H32NaO8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.19949

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    6.7457  -12.5781    0.0000 C   0  0  1  0  0  0
    6.9471  -11.2647    0.0000 N   0  0
    6.5133  -13.3115    0.0000 C   0  0  1  0  0  0
    6.0992  -12.1091    0.0000 O   0  0
    6.1966  -11.0280    0.0000 C   0  0
    7.3990  -10.6251    0.0000 C   0  0
    5.7137  -13.3115    0.0000 C   0  0  1  0  0  0
    6.9754  -13.9475    0.0000 O   0  0
    5.4633  -12.5643    0.0000 C   0  0  1  0  0  0
    6.1931  -10.2388    0.0000 C   0  0
    5.5156  -11.4275    0.0000 N   0  0
    6.9368   -9.9995    0.0000 N   0  0
    5.2617  -13.9510    0.0000 O   0  0
    6.9720  -15.0251    0.0000 P   0  0
    4.7230  -12.3311    0.0000 C   0  0
    5.5053   -9.8462    0.0000 C   0  0
    4.8203  -11.0453    0.0000 C   0  0
    6.9789  -15.9668    0.0000 O   0  0
    7.7777  -15.0286    0.0000 O   0  0
    6.1862  -15.0251    0.0000 O   0  0
    4.0870  -12.3036    0.0000 O   0  0
    4.8203  -10.2499    0.0000 N   0  0
    5.4977   -9.0612    0.0000 N   0  0
    3.2391  -12.3001    0.0000 P   0  0
    2.1788  -12.3001    0.0000 O   0  0
    3.2391  -13.2177    0.0000 O   0  0
    3.2426  -11.4171    0.0000 O   0  0
    1.1991  -12.3001    0.0000 P   0  0
    0.3471  -12.3036    0.0000 O   0  0
    1.2026  -13.1797    0.0000 O   0  0
    1.1991  -11.4171    0.0000 O   0  0
   -0.4697  -12.2967    0.0000 C   0  0
   -1.2065  -12.5540    0.0000 C   0  0  1  0  0  0
   -1.8564  -12.1194    0.0000 O   0  0
   -1.4079  -13.3529    0.0000 C   0  0  2  0  0  0
   -2.4889  -12.6092    0.0000 C   0  0  2  0  0  0
   -2.2247  -13.3708    0.0000 C   0  0  2  0  0  0
   -0.9457  -13.9337    0.0000 O   0  0
   -3.2671  -11.8517    0.0000 N   0  0
   -2.6663  -13.9855    0.0000 O   0  0
   -2.6663  -11.4068    0.0000 C   0  0
   -4.0156  -11.4419    0.0000 C   0  0
   -2.6628  -10.6182    0.0000 C   0  0
   -4.0171  -10.6975    0.0000 C   0  0
   -3.3609  -10.2637    0.0000 C   0  0
   -2.0018  -10.1836    0.0000 C   0  0
   -2.0053   -9.4848    0.0000 O   0  0
   -1.3038  -10.5382    0.0000 O   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  6
  4  9  1  0
  5 10  2  0
  5 11  1  0
  6 12  2  0
  7 13  1  6
  8 14  1  0
  9 15  1  1
 10 16  1  0
 11 17  2  0
 14 18  1  0
 14 19  1  0
 14 20  2  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 33 32  1  6
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 35 38  1  1
 36 39  1  6
 37 40  1  1
 39 41  2  0
 39 42  1  0
 41 43  1  0
 42 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
  7  9  1  0
 10 12  1  0
 17 22  1  0
 36 37  1  0
 44 45  1  0
M  END
> <Source_Id>
9432

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinic acid adenine dinucleotide phosphate"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5=CC(=CC=C5)C(=O)O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
40681

> <Molecular_Formula>
C21H28N6O18P3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.0673

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
   14.6514   -8.4857    0.0000 C   0  0
   14.6514   -7.0757    0.0000 C   0  0
   15.9968   -8.9127    0.0000 C   0  0
   13.4345   -9.1878    0.0000 C   0  0
   15.9910   -6.6547    0.0000 N   0  0
   13.4345   -6.3678    0.0000 C   0  0
   16.8101   -7.7777    0.0000 C   0  0
   16.4356  -10.2411    0.0000 C   0  0
   12.2294   -8.4857    0.0000 C   0  0
   12.2294   -7.0817    0.0000 C   0  0
   15.5055  -11.2882    0.0000 C   0  0
   11.0183   -9.1878    0.0000 O   0  0
   15.9501  -12.6160    0.0000 N   0  0
   16.3023  -13.9586    0.0000 C   0  0
   17.2803  -12.2193    0.0000 C   0  0
   14.5955  -12.9689    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 11 13  1  0
  5  7  1  0
  9 10  1  0
 13 14  1  0
  1  2  2  0
 13 15  1  0
  1  3  1  0
 13 16  1  0
M  END
> <Source_Id>
9567

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N,N,N-Trimethylserotonin"

> <Canonical_Smiles>
CN(C)(C)CCc1c[nH]c2ccc(O)cc12

> <MMDid>
40682

> <Molecular_Formula>
C13H19N2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.149738

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
   24.4272  -14.8155    0.0000 C   0  0
   24.4272  -16.2153    0.0000 C   0  0
   25.6395  -16.9152    0.0000 C   0  0
   26.8518  -16.2153    0.0000 C   0  0
   26.8518  -14.8155    0.0000 C   0  0
   25.6395  -14.1156    0.0000 C   0  0
   23.2150  -14.1156    0.0000 C   0  0
   22.0026  -14.8155    0.0000 C   0  0
   20.7904  -14.1156    0.0000 C   0  0
   19.5781  -14.8155    0.0000 C   0  0
   18.3658  -14.1156    0.0000 N   0  0
   17.1535  -14.8155    0.0000 C   0  0
   15.9413  -14.1156    0.0000 C   0  0
   14.7289  -14.8155    0.0000 C   0  0
   13.5167  -14.1156    0.0000 C   0  0
   12.3043  -14.8155    0.0000 C   0  0
   11.0921  -14.1156    0.0000 C   0  0
    9.8798  -14.8155    0.0000 C   0  0
   28.0668  -16.9152    0.0000 Cl  0  0
   19.5483  -13.4328    0.0000 C   0  0
   17.1449  -13.4107    0.0000 C   0  0
   17.1408  -12.0400    0.0000 C   0  0
   19.5335  -12.0400    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 11 20  1  0
 11 21  1  0
 21 22  1  0
 20 23  1  0
M  END
> <Source_Id>
9665

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Clofilium"

> <Canonical_Smiles>
CCCCCCCN(CC)(CC)CCCCc1ccc(Cl)cc1

> <MMDid>
40683

> <Molecular_Formula>
C21H37ClN

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.26145171

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    9.8000   -9.2400    0.0000 N   0  0
   11.2000   -9.2400    0.0000 N   0  0
    9.1000   -8.0276    0.0000 N   0  0
    9.1000  -10.4524    0.0000 O   0  0
    7.7000   -8.0276    0.0000 O   0  0
   11.9000  -10.4524    0.0000 C   0  0
   11.9000   -8.0276    0.0000 C   0  0
   13.3000   -8.0276    0.0000 C   0  0
   13.3000  -10.4524    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  3  5  2  0
  2  6  1  0
  2  7  1  0
  7  8  1  0
  6  9  1  0
M  END
> <Source_Id>
9666

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,1-Diethyl-2-hydroxy-2-nitrosohydrazine"

> <Canonical_Smiles>
CCN(CC)N(O)N=O

> <MMDid>
40684

> <Molecular_Formula>
C4H11N3O2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.085127

$$$$

  SciTegic01210911002D

 38 44  0  0  0  0            999 V2000
    7.0735   -9.3523    0.0000 C   0  0
    7.0735  -10.7535    0.0000 C   0  0
    8.2868  -11.4540    0.0000 C   0  0
    9.5001  -10.7535    0.0000 C   0  0
    9.5001   -9.3523    0.0000 C   0  0
    8.2868   -8.6518    0.0000 C   0  0
   10.7136  -11.4540    0.0000 N   0  0
   11.9270  -10.7535    0.0000 C   0  0
   11.9270   -9.3523    0.0000 C   0  0
   10.7136   -8.6518    0.0000 C   0  0
   10.7136   -7.2508    0.0000 N   0  0
   11.6971   -6.2700    0.0000 C   0  0
   13.0983   -6.2700    0.0000 C   0  0
   13.7988   -7.4834    0.0000 C   0  0
   15.1999   -7.4834    0.0000 C   0  0
   15.9005   -6.2700    0.0000 C   0  0
   15.1999   -5.0567    0.0000 C   0  0
   13.7988   -5.0567    0.0000 C   0  0
   17.3016   -6.2700    0.0000 C   0  0
   18.2824   -7.2508    0.0000 N   0  0
   18.2824   -8.6518    0.0000 C   0  0
   17.0690   -9.3524    0.0000 C   0  0
   17.0690  -10.7536    0.0000 C   0  0
   18.2824  -11.4541    0.0000 N   0  0
   19.4959  -10.7536    0.0000 C   0  0
   19.4959   -9.3524    0.0000 C   0  0
   20.7092  -11.4541    0.0000 C   0  0
   21.9225  -10.7536    0.0000 C   0  0
   21.9225   -9.3524    0.0000 C   0  0
   20.7092   -8.6518    0.0000 C   0  0
   11.5071  -12.8362    0.0000 C   0  0
   17.4426  -12.8363    0.0000 C   0  0
   13.3495  -12.8363    0.0000 C   0  0
   13.3495  -14.2367    0.0000 C   0  0
   14.5623  -14.9368    0.0000 C   0  0
   15.7750  -14.2366    0.0000 C   0  0
   15.7749  -12.8363    0.0000 C   0  0
   14.5622  -12.1361    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 26 30  1  0
  7 31  1  0
 24 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 32 37  1  0
M  END
> <Source_Id>
9673

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UCL 1684"

> <Canonical_Smiles>
C1NC2=CC=N(Cc3cccc(CN4=CC=C(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27

> <MMDid>
40685

> <Molecular_Formula>
C34H30N4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.247046

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    4.6667   -8.7267    0.0000 C   0  0
    5.8791   -8.0267    0.0000 C   0  0
    7.0915   -8.7267    0.0000 C   0  0
    8.3040   -8.0267    0.0000 C   0  0
    9.5164   -8.7267    0.0000 C   0  0
   10.7288   -8.0267    0.0000 N   0  0
   11.9413   -8.7267    0.0000 C   0  0
   13.1537   -8.0267    0.0000 C   0  0
   14.3661   -8.7267    0.0000 C   0  0
   15.5786   -8.0267    0.0000 C   0  0
   16.7910   -8.7267    0.0000 C   0  0
   11.4333   -6.8142    0.0000 C   0  0
   10.7333   -5.6018    0.0000 C   0  0
   11.4333   -4.3894    0.0000 C   0  0
   10.7333   -3.1769    0.0000 C   0  0
   11.4333   -1.9645    0.0000 C   0  0
   10.0333   -9.2391    0.0000 C   0  0
   10.7333  -10.4515    0.0000 C   0  0
   10.0333  -11.6640    0.0000 C   0  0
   10.7333  -12.8764    0.0000 C   0  0
   10.0333  -14.0888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
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 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <Source_Id>
9702

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrapentylammonium"

> <Canonical_Smiles>
CCCCCN(CCCCC)(CCCCC)CCCCC

> <MMDid>
40686

> <Molecular_Formula>
C20H44N

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.347374

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
   11.4267  -18.9182    0.0000 C   0  0
   11.4267  -20.2959    0.0000 C   0  0
   12.6125  -18.2264    0.0000 O   0  0
   10.2349  -18.2321    0.0000 C   0  0
   12.6125  -20.9819    0.0000 O   0  0
   12.6068  -16.8485    0.0000 C   0  0
   10.2349  -16.8544    0.0000 O   0  0
   13.8797  -20.9819    0.0000 P   0  0
   13.7984  -16.1684    0.0000 C   0  0
   11.4208  -16.1684    0.0000 O   0  0
    9.0432  -16.1742    0.0000 C   0  0
   15.3622  -20.9760    0.0000 O   0  0
   13.8677  -19.6855    0.0000 O   0  0
   13.8677  -22.4352    0.0000 O   0  0
   15.0831  -16.7380    0.0000 C   0  0
    7.8572  -16.8661    0.0000 O   0  0
    9.0433  -15.0174    0.0000 C   0  0
   16.1062  -22.0516    0.0000 C   0  0
   16.1760  -16.1568    0.0000 C   0  0
   17.4898  -22.0866    0.0000 C   0  0
   17.3737  -16.8428    0.0000 C   0  0
   18.2515  -23.2318    0.0000 N   0  0
   18.5654  -16.1510    0.0000 C   0  0
   20.2919  -23.2144    0.0000 C   0  0
   17.6351  -24.4642    0.0000 C   0  0
   19.2397  -24.6851    0.0000 C   0  0
   19.7628  -16.8370    0.0000 C   0  0
   21.0069  -16.1102    0.0000 C   0  0
   22.2177  -16.7878    0.0000 C   0  0
   23.6026  -16.8035    0.0000 C   0  0
   24.8097  -16.1071    0.0000 C   0  0
   26.0157  -16.8039    0.0000 C   0  0
   27.2232  -16.1073    0.0000 C   0  0
   28.4297  -16.8044    0.0000 C   0  0
   29.6376  -16.1075    0.0000 C   0  0
   30.8439  -16.8045    0.0000 C   0  0
   32.0521  -16.1076    0.0000 C   0  0
   33.2582  -16.8045    0.0000 C   0  0
   10.2580  -14.3163    0.0000 C   0  0
   11.4757  -15.0193    0.0000 C   0  0
   12.6863  -14.3205    0.0000 C   0  0
   13.9002  -15.0214    0.0000 C   0  0
   15.1128  -14.3215    0.0000 C   0  0
   16.3258  -15.0219    0.0000 C   0  0
   17.5388  -14.3218    0.0000 C   0  0
   18.7517  -15.0220    0.0000 C   0  0
   19.9648  -14.3218    0.0000 C   0  0
   21.1774  -15.0220    0.0000 C   0  0
   22.3934  -14.3201    0.0000 C   0  0
   23.6103  -15.0228    0.0000 C   0  0
   24.8217  -14.3235    0.0000 C   0  0
   26.0357  -15.0245    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
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 12 18  1  0
 15 19  1  0
 18 20  1  0
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 20 22  1  0
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 22 24  1  0
 22 25  1  0
 22 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <Source_Id>
9755

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
40687

> <Molecular_Formula>
C42H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.585631

$$$$

  SciTegic01210911002D

 51 50  0  0  0  0            999 V2000
   11.5733  -19.1800    0.0000 C   0  0
   11.5733  -20.5800    0.0000 C   0  0
   12.7867  -18.4800    0.0000 O   0  0
   10.4067  -18.4800    0.0000 C   0  0
   12.7867  -21.2800    0.0000 O   0  0
   12.7867  -17.0800    0.0000 C   0  0
   10.4067  -17.0800    0.0000 O   0  0
   14.0933  -21.2800    0.0000 P   0  0
   14.0000  -16.4267    0.0000 C   0  0
   11.5733  -16.4267    0.0000 O   0  0
    9.1933  -16.4267    0.0000 C   0  0
   15.5867  -21.2800    0.0000 C   0  0
   14.0933  -19.9733    0.0000 O   0  0
   14.0933  -22.7733    0.0000 O   0  0
   15.3067  -16.9867    0.0000 C   0  0
    7.9800  -17.1267    0.0000 O   0  0
    9.1933  -15.2600    0.0000 C   0  0
   16.3333  -22.3533    0.0000 C   0  0
   16.4267  -16.3800    0.0000 C   0  0
   17.6400  -17.0800    0.0000 C   0  0
   18.8533  -16.3800    0.0000 C   0  0
   20.0667  -17.0800    0.0000 C   0  0
   21.3267  -16.3333    0.0000 C   0  0
   22.5400  -17.0333    0.0000 C   0  0
   23.9400  -17.0333    0.0000 C   0  0
   25.1533  -16.3333    0.0000 C   0  0
   26.4133  -17.0333    0.0000 C   0  0
   27.6267  -16.3333    0.0000 C   0  0
   28.8400  -17.0333    0.0000 C   0  0
   30.0533  -16.3333    0.0000 C   0  0
   31.3133  -17.0333    0.0000 C   0  0
   32.5267  -16.3333    0.0000 C   0  0
   33.7400  -17.0333    0.0000 C   0  0
   10.4067  -14.5133    0.0000 C   0  0
   11.6667  -15.2600    0.0000 C   0  0
   12.8800  -14.5133    0.0000 C   0  0
   14.0933  -15.2600    0.0000 C   0  0
   15.3533  -14.5133    0.0000 C   0  0
   16.5667  -15.2600    0.0000 C   0  0
   17.7800  -14.5133    0.0000 C   0  0
   19.0400  -15.2600    0.0000 C   0  0
   20.2533  -14.5133    0.0000 C   0  0
   21.4667  -15.2600    0.0000 C   0  0
   22.7267  -14.5133    0.0000 C   0  0
   23.9400  -15.2600    0.0000 C   0  0
   25.2000  -14.5133    0.0000 C   0  0
   26.4133  -15.2600    0.0000 C   0  0
   17.5933  -22.3533    0.0000 N   0  0
   18.2467  -23.4267    0.0000 C   0  0
   19.2267  -22.3533    0.0000 C   0  0
   18.6667  -21.0933    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
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 11 16  2  0
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 12 18  1  0
 15 19  1  0
 19 20  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 17 34  1  0
 34 35  1  0
 35 36  1  0
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 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 18 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
M  END
> <Source_Id>
9756

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)CCN(C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
40688

> <Molecular_Formula>
C42H83NO7P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.590716

$$$$

  SciTegic01210911002D

 51 50  0  0  0  0            999 V2000
   12.1220  -18.7710    0.0000 C   0  0
   12.1220  -20.1482    0.0000 C   0  0
   13.3074  -18.0795    0.0000 O   0  0
   10.9307  -18.0852    0.0000 C   0  0
   13.3074  -20.8339    0.0000 O   0  0
   13.3017  -16.7021    0.0000 C   0  0
   10.9307  -16.7080    0.0000 O   0  0
   14.5741  -20.8339    0.0000 P   0  0
   14.4928  -16.0223    0.0000 C   0  0
   12.1161  -16.0223    0.0000 O   0  0
    9.7395  -16.0280    0.0000 C   0  0
   16.0560  -20.8280    0.0000 O   0  0
   14.5621  -19.5380    0.0000 O   0  0
   14.5621  -22.2866    0.0000 O   0  0
   15.7770  -16.5916    0.0000 C   0  0
    9.7396  -14.8717    0.0000 C   0  0
   16.7998  -21.9032    0.0000 C   0  0
   16.8695  -16.0107    0.0000 C   0  0
   18.1828  -21.8915    0.0000 C   0  0
   18.0668  -16.6964    0.0000 C   0  0
   18.9442  -23.0363    0.0000 N   0  0
   19.2580  -16.0049    0.0000 C   0  0
   20.9838  -23.0655    0.0000 C   0  0
   18.3281  -24.2682    0.0000 C   0  0
   19.9320  -24.4890    0.0000 C   0  0
   20.4549  -16.6906    0.0000 C   0  0
   21.6986  -15.9641    0.0000 C   0  0
   22.9089  -16.6414    0.0000 C   0  0
   24.2933  -16.6571    0.0000 C   0  0
   25.4999  -15.9610    0.0000 C   0  0
   26.7054  -16.6575    0.0000 C   0  0
   27.9125  -15.9612    0.0000 C   0  0
   29.1185  -16.6580    0.0000 C   0  0
   30.3260  -15.9614    0.0000 C   0  0
   31.5318  -16.6581    0.0000 C   0  0
   32.7395  -15.9615    0.0000 C   0  0
   33.9452  -16.6581    0.0000 C   0  0
   10.9538  -14.1709    0.0000 C   0  0
   12.1710  -14.8736    0.0000 C   0  0
   13.3812  -14.1751    0.0000 C   0  0
   14.5946  -14.8757    0.0000 C   0  0
   15.8067  -14.1761    0.0000 C   0  0
   17.0193  -14.8762    0.0000 C   0  0
   18.2318  -14.1764    0.0000 C   0  0
   19.4442  -14.8763    0.0000 C   0  0
   20.6569  -14.1764    0.0000 C   0  0
   21.8690  -14.8763    0.0000 C   0  0
   23.0845  -14.1747    0.0000 C   0  0
   24.3010  -14.8771    0.0000 C   0  0
   25.5119  -14.1781    0.0000 C   0  0
   26.7254  -14.8788    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 16 38  1  0
 38 39  1  0
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 41 42  1  0
 42 43  1  0
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 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
M  END
> <Source_Id>
9769

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
40689

> <Molecular_Formula>
C42H85NO7P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.606366

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
   11.5154  -18.8178    0.0000 C   0  0
   11.5154  -20.1950    0.0000 C   0  0
   12.7008  -18.1263    0.0000 O   0  0
   10.3241  -18.1320    0.0000 C   0  0
   12.7008  -20.8807    0.0000 O   0  0
   12.6951  -16.7489    0.0000 C   0  0
   10.3241  -16.7548    0.0000 O   0  0
   13.9676  -20.8807    0.0000 P   0  0
   13.8863  -16.0691    0.0000 C   0  0
   11.5095  -16.0691    0.0000 O   0  0
    9.1329  -16.0748    0.0000 C   0  0
   15.4495  -20.8748    0.0000 O   0  0
   13.9556  -19.5848    0.0000 O   0  0
   13.9556  -22.3334    0.0000 O   0  0
   15.1705  -16.6384    0.0000 C   0  0
    9.1330  -14.9185    0.0000 C   0  0
   16.1933  -21.9500    0.0000 C   0  0
   16.2630  -16.0575    0.0000 C   0  0
   17.5763  -21.9383    0.0000 C   0  0
   17.4603  -16.7432    0.0000 C   0  0
   18.3377  -23.0832    0.0000 N   0  0
   18.6515  -16.0517    0.0000 C   0  0
   20.3773  -23.1124    0.0000 C   0  0
   17.7216  -24.3151    0.0000 C   0  0
   19.3255  -24.5359    0.0000 C   0  0
   19.8484  -16.7374    0.0000 C   0  0
   21.0921  -16.0109    0.0000 C   0  0
   22.3024  -16.6882    0.0000 C   0  0
   23.6868  -16.7039    0.0000 C   0  0
   24.8934  -16.0078    0.0000 C   0  0
   26.0990  -16.7043    0.0000 C   0  0
   27.3061  -16.0080    0.0000 C   0  0
   28.5121  -16.7048    0.0000 C   0  0
   29.7196  -16.0082    0.0000 C   0  0
   30.9254  -16.7049    0.0000 C   0  0
   32.1331  -16.0083    0.0000 C   0  0
   33.3388  -16.7049    0.0000 C   0  0
   10.3472  -14.2177    0.0000 C   0  0
   11.5644  -14.9204    0.0000 C   0  0
   12.7746  -14.2219    0.0000 C   0  0
   13.9881  -14.9225    0.0000 C   0  0
   15.2002  -14.2229    0.0000 C   0  0
   16.4128  -14.9230    0.0000 C   0  0
   17.6253  -14.2232    0.0000 C   0  0
   18.8377  -14.9231    0.0000 C   0  0
   20.0504  -14.2232    0.0000 C   0  0
   21.2625  -14.9231    0.0000 C   0  0
   22.4780  -14.2215    0.0000 C   0  0
   23.6945  -14.9239    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 11 16  2  0
 12 17  1  0
 15 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source_Id>
9770

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine"

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C/OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
40690

> <Molecular_Formula>
C40H79NO7P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.559416

$$$$

  SciTegic01210911002D

 25 18  0  0  0  0            999 V2000
    0.3420   -3.1748    0.0000 Ru  0  0
   -0.7542   -2.3893    0.0000 N   0  0
   -0.7542   -3.9534    0.0000 N   0  0
    1.4822   -2.3907    0.0000 N   0  0
    1.4822   -3.9520    0.0000 N   0  0
    2.1333   -0.8382    0.0000 Ru  0  0
    3.7323   -0.8382    0.0000 N   0  0
    1.2945    0.0833    0.0000 N   0  0
    2.9665    0.0833    0.0000 N   0  0
    1.2945   -1.7569    0.0000 N   0  0
    2.9665   -1.7569    0.0000 N   0  0
    2.1278   -5.5337    0.0000 Ru  0  0
    3.7268   -5.5337    0.0000 N   0  0
    1.2932   -4.6121    0.0000 N   0  0
    2.9653   -4.6121    0.0000 N   0  0
    1.2932   -6.4524    0.0000 N   0  0
    2.9653   -6.4524    0.0000 N   0  0
    0.3447   -0.8382    0.0000 O   0  0
    0.3391   -5.5337    0.0000 O   0  0
    6.1875   -3.2958    0.0000 Cl  0  0
    6.1875   -3.2958    0.0000 Cl  0  0
    6.1875   -3.2958    0.0000 Cl  0  0
    6.1875   -3.2958    0.0000 Cl  0  0
    6.1875   -3.2958    0.0000 Cl  0  0
    6.1875   -3.2958    0.0000 Cl  0  0
 12 16  1  0
  1  4  1  0
 12 17  1  0
  6  9  1  0
 18  1  1  0
 18  6  1  0
  1  2  1  0
  1 19  1  0
 19 12  1  0
  6 10  1  0
  1  5  1  0
  6 11  1  0
  1  3  1  0
 12 13  1  0
  6  7  1  0
 12 14  1  0
 12 15  1  0
  6  8  1  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SAL   1  6  20  21  22  23  24  25
M  SPA   1  1  20
M  SMT   1 6
M  SDI   1  4    5.7400   -3.9000    5.7400   -2.5700
M  SDI   1  4    7.0300   -2.5700    7.0300   -3.9000
M  END
> <Source_Id>
9789

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ruthenium red"

> <Canonical_Smiles>
Cl.Cl.Cl.Cl.Cl.Cl.N[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)N

> <MMDid>
40691

> <Molecular_Formula>
Cl6H34N14O2Ru3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
14

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
6

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
3

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.83482626

$$$$

  SciTegic01210911002D

 87 89  0  0  0  0            999 V2000
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   49.0467  -15.5400    0.0000 C   0  0
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   53.9000  -15.5400    0.0000 C   0  0
   55.1133  -14.8400    0.0000 C   0  0
   56.3267  -15.5400    0.0000 C   0  0
   57.5400  -14.8400    0.0000 C   0  0
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   27.2067  -16.9867    0.0000 O   0  0
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   16.4267  -20.6733    0.0000 O   0  0
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   14.0000  -23.4733    0.0000 O   0  0
   17.6400  -21.3733    0.0000 C   0  0  1  0  0  0
   12.9267  -21.5600    0.0000 O   0  0
   17.6400  -22.7733    0.0000 C   0  0  1  0  0  0
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   13.0667  -18.5267    0.0000 C   0  0
   11.5733  -19.4133    0.0000 N   0  0
   14.1867  -19.1800    0.0000 C   0  0
   11.1067  -17.9200    0.0000 C   0  0
   10.8267  -20.7200    0.0000 C   0  0
    9.9867  -19.4133    0.0000 C   0  0
   15.3067  -18.5267    0.0000 O   0  0
   16.5200  -18.5267    0.0000 P   0  0
   16.5200  -17.2667    0.0000 O   0  0
   16.5200  -19.7867    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
  3  7  1  0
  4  8  1  0
  5  9  2  0
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  7 11  1  0
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 79 82  1  0
 79 83  1  0
 80 84  1  0
 84 85  1  0
 85 66  1  0
 85 86  1  0
 85 87  2  0
M  END
> <Source_Id>
9790

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cholinephosphorylmannosylneogalabiaosylceramide"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC
CCC

> <MMDid>
40692

> <Molecular_Formula>
C63H122N2O21P

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1273.827775

$$$$

  SciTegic01210911002D

 87 89  0  0  0  0            999 V2000
   31.3133  -15.9133    0.0000 C   0  0  1  0  0  0
   32.5733  -16.5667    0.0000 C   0  0  1  0  0  0
   31.3133  -14.5133    0.0000 N   0  0
   30.1467  -16.6133    0.0000 C   0  0
   33.7400  -15.8667    0.0000 C   0  0
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   32.5267  -13.7667    0.0000 C   0  0
   28.9333  -15.9133    0.0000 O   0  0
   35.0000  -16.5667    0.0000 C   0  0
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   33.7400  -14.4667    0.0000 C   0  0
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   43.4933  -15.7733    0.0000 C   0  0
   44.7067  -16.4733    0.0000 C   0  0
   45.9200  -15.7267    0.0000 C   0  0
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   48.3467  -15.7267    0.0000 C   0  0
   49.5600  -16.4267    0.0000 C   0  0
   50.7733  -15.6800    0.0000 C   0  0
   34.9533  -13.7667    0.0000 C   0  0
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   38.6400  -14.4667    0.0000 C   0  0
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   43.4467  -14.4667    0.0000 C   0  0
   44.6600  -13.7667    0.0000 C   0  0
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   47.0867  -13.7667    0.0000 C   0  0
   48.3000  -14.4667    0.0000 C   0  0
   49.5133  -13.7667    0.0000 C   0  0
   50.7267  -14.4667    0.0000 C   0  0
   51.9400  -13.7667    0.0000 C   0  0
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   54.3667  -13.7667    0.0000 C   0  0
   55.5800  -14.4667    0.0000 C   0  0
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   24.0800  -18.7133    0.0000 O   0  0
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   19.3667  -17.5000    0.0000 C   0  0  2  0  0  0
   19.3667  -18.9000    0.0000 C   0  0  1  0  0  0
   20.5800  -16.8000    0.0000 O   0  0
   18.1533  -16.8000    0.0000 C   0  0
   20.5800  -19.6000    0.0000 C   0  0  1  0  0  0
   18.1533  -19.6000    0.0000 O   0  0
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   21.7933  -18.9000    0.0000 C   0  0  2  0  0  0
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   23.0067  -19.6000    0.0000 O   0  0
   16.9400  -17.5000    0.0000 O   0  0
   13.3000  -18.2000    0.0000 C   0  0  2  0  0  0
   13.3000  -19.6000    0.0000 C   0  0  1  0  0  0
   14.5133  -17.5000    0.0000 O   0  0
   12.0867  -17.5000    0.0000 C   0  0
   14.5133  -20.3000    0.0000 C   0  0  1  0  0  0
   12.0867  -20.3000    0.0000 O   0  0
   15.7267  -18.2000    0.0000 C   0  0  2  0  0  0
   11.0133  -18.3867    0.0000 O   0  0
   15.7267  -19.6000    0.0000 C   0  0  2  0  0  0
   14.5133  -21.7000    0.0000 O   0  0
   16.9400  -20.3000    0.0000 O   0  0
    6.3000  -18.3867    0.0000 C   0  0
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    9.7533  -19.6467    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  1  4  1  0
  2  5  1  0
  2  6  1  1
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 79 82  1  0
 79 83  1  0
 80 84  1  0
 84 85  1  0
 85 74  1  0
 85 86  1  0
 85 87  2  0
M  END
> <Source_Id>
9791

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cholinephosphorylneogalatriaosylceramide"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCC
CC

> <MMDid>
40693

> <Molecular_Formula>
C63H122N2O21P

> <H_Count>
122

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1273.827775

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
   24.8308  -19.9558    0.0000 C   0  0
   26.2109  -19.9442    0.0000 C   0  0
   24.1350  -21.1839    0.0000 C   0  0
   24.1116  -18.7395    0.0000 C   0  0
   26.9244  -21.1546    0.0000 C   0  0
   26.9010  -18.7278    0.0000 C   0  0
   22.7374  -21.1839    0.0000 C   0  0
   22.7140  -18.7629    0.0000 C   0  0
   28.3279  -21.1546    0.0000 C   0  0
   28.3045  -18.7803    0.0000 C   0  0
   22.0298  -19.9675    0.0000 N   0  0
   29.0179  -19.9266    0.0000 N   0  0
   20.6380  -19.9792    0.0000 C   0  0
   30.4040  -19.9091    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 12 14  1  0
  8 11  2  0
 10 12  2  0
M  END
> <Source_Id>
10451

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Paraquat"

> <Canonical_Smiles>
CN1=CC=C(C=C1)C2=CC=N(C)C=C2

> <MMDid>
40694

> <Molecular_Formula>
C12H14N2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.115698

$$$$

  SciTegic01210911002D

 22 22  0  0  1  0            999 V2000
   23.3298  -16.0965    0.0000 C   0  0  1  0  0  0
   24.5548  -16.7525    0.0000 C   0  0
   22.1514  -16.8280    0.0000 N   0  0
   23.3298  -14.7092    0.0000 C   0  0
   25.7331  -16.0211    0.0000 N   0  0
   24.6187  -18.3484    0.0000 O   0  0
   20.9267  -16.1719    0.0000 C   0  0
   24.5084  -13.9778    0.0000 S   0  0
   26.9580  -16.6770    0.0000 C   0  0
   19.7424  -16.9034    0.0000 C   0  0
   20.9266  -14.7847    0.0000 O   0  0
   28.1364  -15.9400    0.0000 C   0  0
   18.5234  -16.2475    0.0000 C   0  0
   29.3614  -16.5958    0.0000 O   0  0
   28.1422  -14.5524    0.0000 O   0  0
   17.3391  -16.9849    0.0000 C   0  0  1  0  0  0
   16.1143  -16.3288    0.0000 C   0  0
   17.3856  -18.3722    0.0000 N   0  0
   14.9706  -17.1183    0.0000 O   0  0
   16.1375  -14.9356    0.0000 O   0  0
   25.2883  -12.2879    0.0000 C   0  0
   23.7985  -12.2879    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  1
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 12 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 17 19  1  0
 17 20  2  0
  8 21  1  0
  8 22  1  0
 22 21  1  0
M  END
> <Source_Id>
10620

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glutathione episulfonium ion"

> <Canonical_Smiles>
N[C@@H](CCC(=O)N[C@@H](CS1CC1)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
40695

> <Molecular_Formula>
C12H20N3O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.107283

$$$$

  SciTegic01210911002D

 16 18  0  0  0  0            999 V2000
   22.1900  -16.8700    0.0000 C   0  0
   22.1900  -18.2700    0.0000 C   0  0
   23.4024  -18.9700    0.0000 C   0  0
   24.6149  -18.2700    0.0000 C   0  0
   24.6149  -16.8700    0.0000 C   0  0
   23.4024  -16.1700    0.0000 C   0  0
   25.8273  -18.9700    0.0000 C   0  0
   27.0397  -18.2700    0.0000 C   0  0
   27.0397  -16.8700    0.0000 C   0  0
   25.8273  -16.1700    0.0000 O   0  0
   28.2373  -16.1785    0.0000 C   0  0
   29.4256  -16.8645    0.0000 C   0  0
   30.6380  -16.1645    0.0000 C   0  0
   30.6380  -14.7645    0.0000 C   0  0
   29.4497  -14.0785    0.0000 C   0  0
   28.2373  -14.7785    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
M  END
> <Source_Id>
11265

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anthocyanin"

> <Canonical_Smiles>
O1=C(C=Cc2ccccc12)c3ccccc3

> <MMDid>
40696

> <Molecular_Formula>
C15H11O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.08099

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
   25.9371  -18.6436    0.0000 C   0  0
   26.0011  -20.0444    0.0000 C   0  0
   27.1569  -17.9433    0.0000 C   0  0
   24.7289  -17.9316    0.0000 O   0  0
   27.0342  -20.6805    0.0000 O   0  0
   24.7172  -20.7389    0.0000 C   0  0
   28.3708  -18.6494    0.0000 C   0  0
   27.1569  -16.5368    0.0000 C   0  0
   23.5091  -18.6320    0.0000 C   0  0
   28.3474  -21.4509    0.0000 C   0  0  2  0  0  0
   23.5032  -20.0327    0.0000 C   0  0
   29.5906  -17.9490    0.0000 C   0  0
   28.3767  -15.8364    0.0000 C   0  0
   22.2950  -17.9258    0.0000 C   0  0
   28.3474  -22.8458    0.0000 O   0  0
   29.5615  -20.7505    0.0000 C   0  0  1  0  0  0
   22.2950  -20.7331    0.0000 C   0  0
   29.5964  -16.5425    0.0000 C   0  0
   21.0811  -18.6320    0.0000 C   0  0
   29.5615  -23.5461    0.0000 C   0  0  1  0  0  0
   30.7637  -21.4509    0.0000 C   0  0  2  0  0  0
   29.5615  -19.3557    0.0000 O   0  0
   21.0811  -20.0327    0.0000 C   0  0
   30.7637  -22.8458    0.0000 C   0  0  2  0  0  0
   29.5615  -24.9412    0.0000 C   0  0
   31.9776  -20.7505    0.0000 O   0  0
   31.9776  -23.5404    0.0000 O   0  0
   28.3534  -25.6415    0.0000 O   0  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  2  6  2  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
  6 11  1  0
  7 12  1  0
  8 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 14 19  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  6
 17 23  2  0
 20 24  1  0
 20 25  1  1
 21 26  1  1
 24 27  1  6
 25 28  1  0
  9 11  2  0
 13 18  1  0
 19 23  1  0
 21 24  1  0
  1  2  1  0
M  END
> <Source_Id>
11266

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Anthocyanin 3'-O-beta-D-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3ccccc3O=C2c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40697

> <Molecular_Formula>
C21H21O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
385.12873

$$$$

  SciTegic01210911002D

 60 65  0  0  0  0            999 V2000
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   26.0977  -25.7217    0.0000 C   0  0
   27.4355  -23.8239    0.0000 N   0  0
   28.6733  -25.6920    0.0000 C   0  0
   24.8181  -25.2109    0.0000 C   0  0
   28.7558  -23.5090    0.0000 C   0  0
   29.4824  -24.6568    0.0000 C   0  0
   23.6112  -25.8165    0.0000 C   0  0
   24.6035  -23.8602    0.0000 N   0  0
   29.2435  -22.2890    0.0000 C   0  0
   24.5090  -20.9325    0.0000 N   0  0
   22.6406  -24.9114    0.0000 C   0  0
   23.2716  -23.6398    0.0000 C   0  0
   28.7441  -21.0703    0.0000 C   0  0
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   23.1585  -21.1706    0.0000 C   0  0
   22.7305  -22.4385    0.0000 C   0  0
   29.3565  -19.8385    0.0000 C   0  0
   27.3994  -20.8614    0.0000 N   0  0
   23.4500  -19.0058    0.0000 C   0  0
   25.9135  -18.9230    0.0000 C   0  0
   22.5171  -19.9808    0.0000 C   0  0
   28.3872  -18.8986    0.0000 C   0  0
   27.1800  -19.5296    0.0000 C   0  0
   23.4384  -17.6319    0.0000 C   0  0
   21.1490  -19.9808    0.0000 C   0  0
   28.4456  -17.5245    0.0000 C   0  0
   24.6229  -16.9313    0.0000 C   0  0
   30.7130  -19.6129    0.0000 C   0  0
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   28.6362  -27.1363    0.0000 C   0  0
   29.8779  -27.8868    0.0000 C   0  0
   29.8414  -29.3299    0.0000 C   0  0
   31.0829  -30.0805    0.0000 O   0  0
   28.5774  -30.0295    0.0000 O   0  0
   23.5561  -27.1613    0.0000 C   0  0
   22.3585  -27.7931    0.0000 C   0  0
   22.3035  -29.1378    0.0000 C   0  0
   21.1059  -29.7625    0.0000 O   0  0
   23.4392  -29.8647    0.0000 O   0  0
   21.1985  -24.9777    0.0000 C   0  0
   30.7912  -24.7200    0.0000 C   0  0
   25.9309  -22.3794    0.0000 Fe  0  0
   20.4525  -23.8126    0.0000 O   0  0
   22.2316  -16.9504    0.0000 O   0  0
   24.6417  -15.5400    0.0000 C   0  0
   25.8549  -14.8415    0.0000 C   0  0
   25.8566  -13.4415    0.0000 C   0  0
   27.0699  -12.7429    0.0000 C   0  0
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   29.4998   -8.5458    0.0000 C   0  0
   29.5015   -7.1458    0.0000 C   0  0
   30.7147   -6.4473    0.0000 C   0  0
   24.6246  -12.7279    0.0000 C   0  0
   27.0681   -8.5390    0.0000 C   0  0
   30.7164   -5.0401    0.0000 C   0  0
   31.9399   -4.3355    0.0000 C   0  0
   29.5150   -4.3445    0.0000 C   0  0
 11 16  1  0
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  1  2  2  0
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  1  3  1  0
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  2  5  1  0
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 58 60  1  0
M  END
> <Source_Id>
11345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme A"

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2\C=C\3/N=C(\C=C\4/N5[Fe]n2c1\C=C\6/N=C(\C=C/5\C(=C4CCC(=O)O)C)C(=C6C)C=C)C(=C3C=O)CCC(=O)O)\C)\C)C

> <MMDid>
40698

> <Molecular_Formula>
C49H56FeN4O6

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
850.3596008

$$$$

  SciTegic01210911002D

 59 64  0  0  0  0            999 V2000
   25.4510  -27.0692    0.0000 C   0  0
   24.2076  -27.6116    0.0000 C   0  0
   25.5454  -25.7138    0.0000 N   0  0
   26.7831  -27.5819    0.0000 C   0  0
   22.9280  -27.1008    0.0000 C   0  0
   26.8656  -25.3989    0.0000 C   0  0
   27.5922  -26.5467    0.0000 C   0  0
   21.7211  -27.7064    0.0000 C   0  0
   22.7134  -25.7501    0.0000 N   0  0
   27.3533  -24.1789    0.0000 C   0  0
   22.6189  -22.8224    0.0000 N   0  0
   20.7505  -26.8013    0.0000 C   0  0
   21.3815  -25.5297    0.0000 C   0  0
   26.8539  -22.9602    0.0000 C   0  0
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   20.8404  -24.3284    0.0000 C   0  0
   27.4663  -21.7284    0.0000 C   0  0
   25.5093  -22.7513    0.0000 N   0  0
   21.5599  -20.8957    0.0000 C   0  0
   24.0234  -20.8129    0.0000 C   0  0
   20.6270  -21.8707    0.0000 C   0  0
   26.4970  -20.7885    0.0000 C   0  0
   25.2899  -21.4195    0.0000 C   0  0
   21.5483  -19.5218    0.0000 C   0  0
   19.2589  -21.8707    0.0000 C   0  0
   26.5554  -19.4144    0.0000 C   0  0
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   28.8228  -21.5028    0.0000 C   0  0
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   27.9877  -29.7766    0.0000 C   0  0
   27.9512  -31.2197    0.0000 C   0  0
   29.1927  -31.9703    0.0000 O   0  0
   26.6872  -31.9193    0.0000 O   0  0
   21.6660  -29.0512    0.0000 C   0  0
   20.4684  -29.6829    0.0000 C   0  0
   20.4134  -31.0276    0.0000 C   0  0
   19.2158  -31.6523    0.0000 O   0  0
   21.5491  -31.7545    0.0000 O   0  0
   19.3084  -26.8676    0.0000 C   0  0
   28.9010  -26.6099    0.0000 C   0  0
   24.0408  -24.2693    0.0000 Fe  0  0
   20.3415  -18.8403    0.0000 O   0  0
   22.7516  -17.4299    0.0000 C   0  0
   23.9648  -16.7314    0.0000 C   0  0
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   22.7345  -14.6178    0.0000 C   0  0
   25.1780  -10.4290    0.0000 C   0  0
   28.8262   -6.9301    0.0000 C   0  0
   30.0497   -6.2255    0.0000 C   0  0
   27.6248   -6.2345    0.0000 C   0  0
 11 16  1  0
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  1  2  2  0
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 31 32  1  0
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 38 40  2  0
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 57 59  1  0
M  END
> <Source_Id>
11346

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme O"

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2\C=C\3/N=C(\C=C\4/N5[Fe]n2c1\C=C\6/N=C(\C=C/5\C(=C4CCC(=O)O)C)C(=C6C)C=C)C(=C3C)CCC(=O)O)\C)\C)C

> <MMDid>
40699

> <Molecular_Formula>
C49H58FeN4O5

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.3803358

$$$$

  SciTegic01210911002D

 57 62  0  0  0  0            999 V2000
   36.7911  -19.9293    0.0000 C   0  0
   35.5477  -20.4717    0.0000 C   0  0
   36.8855  -18.5739    0.0000 N   0  0
   38.1233  -20.4420    0.0000 C   0  0
   34.2681  -19.9609    0.0000 C   0  0
   38.2058  -18.2590    0.0000 C   0  0
   38.9324  -19.4068    0.0000 C   0  0
   33.0612  -20.5665    0.0000 C   0  0
   34.0535  -18.6102    0.0000 N   0  0
   38.6935  -17.0390    0.0000 C   0  0
   33.9590  -15.6825    0.0000 N   0  0
   32.0906  -19.6614    0.0000 C   0  0
   32.7216  -18.3898    0.0000 C   0  0
   38.1941  -15.8203    0.0000 C   0  0
   34.1317  -14.3320    0.0000 C   0  0
   32.6085  -15.9206    0.0000 C   0  0
   32.1805  -17.1885    0.0000 C   0  0
   38.8065  -14.5885    0.0000 C   0  0
   36.8494  -15.6114    0.0000 N   0  0
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   35.3635  -13.6730    0.0000 C   0  0
   31.9671  -14.7308    0.0000 C   0  0
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   32.8884  -12.3819    0.0000 C   0  0
   30.5990  -14.7308    0.0000 C   0  0
   37.8256  -12.2745    0.0000 C   0  0
   34.0729  -11.6813    0.0000 C   0  0
   40.1630  -14.3629    0.0000 C   0  0
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   40.5329  -24.8305    0.0000 O   0  0
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   40.2412  -19.4700    0.0000 C   0  0
   35.3809  -17.1294    0.0000 Fe  0  0
   31.6817  -11.7003    0.0000 S   0  0
   31.6680  -10.2906    0.0000 C   0  0
   30.4275   -9.5901    0.0000 C   0  0
   29.2386  -10.2918    0.0000 N   0  0
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   40.6605  -13.0350    0.0000 S   0  0
   42.0531  -12.8031    0.0000 C   0  0
   42.5442  -11.4928    0.0000 C   0  0
   43.9426  -11.2601    0.0000 C   0  0
   41.6549  -10.4120    0.0000 N   0  0
   44.8439  -12.3556    0.0000 O   0  0
   44.4330   -9.9523    0.0000 O   0  0
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M  END
> <Source_Id>
11476

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme C"

> <Canonical_Smiles>
CC(SCC(N)C(=O)O)C1=C(C)\C\2=C\c3c(C(C)SCC(N)C(=O)O)c(C)c4\C=C\5/N=C(\C=C\6/N([Fe]n34)\C(=C/C1=N2)\C(=C6CCC(=O)O)C)C(=C5C)CCC(=O)O

> <MMDid>
40700

> <Molecular_Formula>
C40H46FeN6O8S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
6

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.2214708

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
   30.9312  -24.9080    0.0000 N   0  0
   31.5738  -23.6638    0.0000 C   0  0
   31.9184  -25.9013    0.0000 C   0  0
   29.7159  -24.2129    0.0000 C   0  0
   32.9525  -23.8915    0.0000 S   0  0
   30.9427  -22.4135    0.0000 C   0  0
   33.1628  -25.2703    0.0000 C   0  0
   31.7605  -27.2858    0.0000 C   0  0
   28.5066  -24.9140    0.0000 C   0  0
   29.5525  -22.3318    0.0000 C   0  0
   31.7139  -21.2452    0.0000 O   0  0
   34.4072  -25.9129    0.0000 C   0  0
   28.5066  -26.3218    0.0000 C   0  0
   27.2798  -24.2187    0.0000 C   0  0
   35.5814  -25.1535    0.0000 C   0  0
   27.2798  -27.0405    0.0000 N   0  0
   29.7159  -27.0229    0.0000 N   0  0
   26.0763  -24.9140    0.0000 N   0  0
   36.8258  -25.7961    0.0000 O   0  0
   26.0763  -26.3218    0.0000 C   0  0
   38.0001  -25.0366    0.0000 P   0  0
   24.8670  -27.0229    0.0000 C   0  0
   39.2443  -25.6792    0.0000 O   0  0
   38.4265  -26.4386    0.0000 O   0  0
   40.4187  -24.9197    0.0000 P   0  0
   41.6572  -25.5566    0.0000 O   0  0
   40.8452  -26.3217    0.0000 O   0  0
   38.0001  -23.6366    0.0000 O   0  0
   40.4187  -23.5197    0.0000 O   0  0
   28.9216  -21.0740    0.0000 C   0  0
   27.5122  -20.9911    0.0000 C   0  0
   29.6898  -19.9073    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
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 12 15  1  0
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 20 22  1  0
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  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <Source_Id>
11541

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Methyl-1-hydroxybutyl-ThPP"

> <Canonical_Smiles>
CC(C)CC(O)C1=N(Cc2cnc(C)nc2N)C(=C(CCOP(=O)(O)OP(=O)(O)O)S1)C

> <MMDid>
40701

> <Molecular_Formula>
C17H29N4O8P2S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.118136

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
   32.0953  -23.0108    0.0000 N   0  0
   32.7359  -21.7704    0.0000 C   0  0
   33.0794  -24.0010    0.0000 C   0  0
   30.8838  -22.3178    0.0000 C   0  0
   34.1103  -21.9974    0.0000 S   0  0
   32.1068  -20.5240    0.0000 C   0  0
   34.3200  -23.3719    0.0000 C   0  0
   32.9220  -25.3812    0.0000 C   0  0
   29.6782  -23.0168    0.0000 C   0  0
   30.7209  -20.4426    0.0000 C   0  0
   32.8756  -19.3593    0.0000 O   0  0
   35.5605  -24.0126    0.0000 C   0  0
   29.6782  -24.4202    0.0000 C   0  0
   28.4552  -22.3236    0.0000 C   0  0
   36.7311  -23.2555    0.0000 C   0  0
   28.4552  -25.1367    0.0000 N   0  0
   30.8838  -25.1191    0.0000 N   0  0
   27.2555  -23.0168    0.0000 N   0  0
   37.9716  -23.8961    0.0000 O   0  0
   27.2555  -24.4202    0.0000 C   0  0
   39.1423  -23.1390    0.0000 P   0  0
   26.0499  -25.1191    0.0000 C   0  0
   40.3826  -23.7796    0.0000 O   0  0
   39.5674  -24.5366    0.0000 O   0  0
   41.5534  -23.0224    0.0000 P   0  0
   42.7880  -23.6574    0.0000 O   0  0
   41.9786  -24.4201    0.0000 O   0  0
   39.1423  -21.7433    0.0000 O   0  0
   41.5534  -21.6268    0.0000 O   0  0
   30.0919  -19.1887    0.0000 C   0  0
   29.9549  -21.6059    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 10 31  1  0
M  END
> <Source_Id>
11542

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methyl-1-hydroxypropyl-ThPP"

> <Canonical_Smiles>
CC(C)C(O)C1=N(Cc2cnc(C)nc2N)C(=C(CCOP(=O)(O)OP(=O)(O)O)S1)C

> <MMDid>
40702

> <Molecular_Formula>
C16H27N4O8P2S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.102486

$$$$

  SciTegic01210911002D

 32 33  0  0  1  0            999 V2000
   32.0950  -22.4506    0.0000 N   0  0
   32.7356  -21.2102    0.0000 C   0  0
   33.0791  -23.4408    0.0000 C   0  0
   30.8836  -21.7576    0.0000 C   0  0
   34.1100  -21.4372    0.0000 S   0  0
   32.1065  -19.9638    0.0000 C   0  0
   34.3197  -22.8117    0.0000 C   0  0
   32.9217  -24.8210    0.0000 C   0  0
   29.6780  -22.4566    0.0000 C   0  0
   30.7207  -19.8824    0.0000 C   0  0  2  0  0  0
   32.8753  -18.7991    0.0000 O   0  0
   35.5602  -23.4524    0.0000 C   0  0
   29.6780  -23.8600    0.0000 C   0  0
   28.4550  -21.7634    0.0000 C   0  0
   36.7308  -22.6953    0.0000 C   0  0
   28.4550  -24.5765    0.0000 N   0  0
   30.8836  -24.5589    0.0000 N   0  0
   27.2553  -22.4566    0.0000 N   0  0
   37.9713  -23.3359    0.0000 O   0  0
   27.2553  -23.8600    0.0000 C   0  0
   39.1420  -22.5788    0.0000 P   0  0
   26.0497  -24.5589    0.0000 C   0  0
   40.3823  -23.2194    0.0000 O   0  0
   39.5671  -23.9764    0.0000 O   0  0
   41.5531  -22.4622    0.0000 P   0  0
   42.7877  -23.0972    0.0000 O   0  0
   41.9783  -23.8599    0.0000 O   0  0
   39.1420  -21.1831    0.0000 O   0  0
   41.5531  -21.0666    0.0000 O   0  0
   30.0917  -18.6285    0.0000 C   0  0
   28.6867  -18.5458    0.0000 C   0  0
   29.9547  -21.0457    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  9 13  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
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 14 18  2  0
 15 19  1  0
 16 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5  7  1  0
 18 20  1  0
 21 28  2  0
 25 29  2  0
 10 30  1  0
 30 31  1  0
 10 32  1  1
M  END
> <Source_Id>
11543

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methyl-1-hydroxybutyl-ThPP"

> <Canonical_Smiles>
CC[C@H](C)C(O)C1=N(Cc2cnc(C)nc2N)C(=C(CCOP(=O)(O)OP(=O)(O)O)S1)C

> <MMDid>
40703

> <Molecular_Formula>
C17H29N4O8P2S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.118136

$$$$

  SciTegic01210911002D

 66 70  0  0  1  0            999 V2000
   30.7137  -29.2181    0.0000 C   0  0
   29.5460  -28.5957    0.0000 C   0  0  2  0  0  0
   31.9214  -28.7677    0.0000 C   0  0
   30.5028  -30.5139    0.0000 N   0  0
   28.5891  -29.5248    0.0000 C   0  0  1  0  0  0
   29.5629  -27.2776    0.0000 C   0  0
   33.0945  -29.2628    0.0000 C   0  0
   29.1958  -30.7202    0.0000 C   0  0  2  0  0  0
   26.7736  -28.7576    0.0000 C   0  0
   27.6494  -26.9392    0.0000 C   0  0
   28.4220  -26.6097    0.0000 C   0  0
   34.2286  -28.5902    0.0000 C   0  0  2  0  0  0
   33.3723  -30.5531    0.0000 N   0  0
   29.2014  -33.1385    0.0000 C   0  0  1  0  0  0
   25.7584  -29.2973    0.0000 C   0  0
   28.4387  -25.2963    0.0000 C   0  0
   35.2189  -29.4690    0.0000 C   0  0
   34.2231  -27.2554    0.0000 C   0  0
   35.4807  -28.0199    0.0000 C   0  0
   34.6849  -30.6755    0.0000 C   0  0
   25.7608  -30.5124    0.0000 O   0  0
   24.4791  -28.6897    0.0000 O   0  0
   27.3101  -24.6288    0.0000 O   0  0
   29.5907  -24.6469    0.0000 O   0  0
   36.5371  -29.4635    0.0000 C   0  0
   35.3695  -26.5930    0.0000 C   0  0
   35.1799  -31.8989    0.0000 C   0  0
   28.5891  -34.3301    0.0000 C   0  0  1  0  0  0
   30.4973  -33.3342    0.0000 N   0  0
   37.1884  -28.3114    0.0000 C   0  0
   35.3695  -25.2804    0.0000 O   0  0
   36.8314  -26.6029    0.0000 O   0  0
   34.6514  -33.1168    0.0000 C   0  0  1  0  0  0
   29.5405  -35.2422    0.0000 C   0  0  2  0  0  0
   27.2932  -34.5408    0.0000 C   0  0
   30.7082  -34.6412    0.0000 C   0  0
   38.5120  -28.3003    0.0000 C   0  0
   35.2246  -34.3246    0.0000 C   0  0
   33.3443  -33.3007    0.0000 N   0  0
   29.5294  -36.5661    0.0000 C   0  0
   26.8317  -35.7697    0.0000 C   0  0
   31.9214  -35.0916    0.0000 C   0  0
   39.1623  -27.1549    0.0000 O   0  0
   39.1789  -29.4466    0.0000 O   0  0
   34.2620  -35.2200    0.0000 C   0  0
   36.5586  -34.3585    0.0000 C   0  0
   33.1056  -34.5967    0.0000 C   0  0
   28.3730  -37.2273    0.0000 C   0  0
   25.5359  -35.9929    0.0000 O   0  0
   27.6657  -36.7881    0.0000 O   0  0
   34.2622  -36.2428    0.0000 C   0  0
   28.3674  -38.5567    0.0000 C   0  0
   35.2735  -36.7130    0.0000 C   0  0
   27.2265  -39.2079    0.0000 O   0  0
   29.5015  -39.2191    0.0000 O   0  0
   35.7467  -37.8627    0.0000 C   0  0
   35.0726  -39.2791    0.0000 O   0  0
   37.2352  -37.8621    0.0000 O   0  0
   31.8431  -31.9889    0.0000 Co  0  0
   30.6909  -37.3929    0.0000 C   0  0
   35.9333  -32.7639    0.0000 C   0  0
   27.4430  -31.5981    0.0000 C   0  0
   31.8797  -27.4338    0.0000 C   0  0
   37.2269  -35.5865    0.0000 C   0  0
   38.6116  -35.6216    0.0000 O   0  0
   36.4856  -36.7987    0.0000 O   0  0
  4  8  1  0
  5  9  1  1
  5 10  1  6
  6 11  1  0
  7 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  1
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 13 20  1  0
 15 21  1  0
 15 22  2  0
 16 23  1  0
 16 24  2  0
 17 25  1  0
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 20 27  1  0
 14 28  1  0
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 25 30  1  0
 26 31  1  0
 26 32  2  0
 27 33  1  0
 28 34  1  0
 28 35  1  1
 29 36  2  0
 30 37  1  0
 33 38  1  0
 33 39  1  0
 34 40  1  6
 35 41  1  0
 36 42  1  0
 37 43  1  0
 37 44  2  0
 38 45  2  0
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  5  8  1  0
 17 20  2  0
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 45 47  1  0
  1  2  1  0
  1  3  2  0
 34 60  1  1
  1  4  1  0
  2  5  1  0
 33 61  1  6
  4 59  1  0
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  2  6  1  6
  3  7  1  0
  3 63  1  0
 46 64  1  0
 64 65  1  0
 64 66  2  0
M  END
> <Source_Id>
11657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalt-precorrin 7"

> <Canonical_Smiles>
C\C\1=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]3N=C(CC4=N[C@@](C)(CC5=C(CCC(=O)O)[C@](C)(CC(=O)O)C1=N5)C(=C4CCC(=O)O)CC(=O)O)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N2[Co]

> <MMDid>
40704

> <Molecular_Formula>
C45H57CoN4O16

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
968.3101612

$$$$

  SciTegic01210911002D

 43 46  0  0  1  0            999 V2000
   25.2700  -20.2300    0.0000 C   0  0
   25.2700  -21.6300    0.0000 C   0  0
   26.5300  -22.3300    0.0000 C   0  0
   27.7200  -21.6300    0.0000 C   0  0
   27.7200  -20.2300    0.0000 C   0  0
   26.5300  -19.5300    0.0000 C   0  0
   28.9100  -22.3300    0.0000 C   0  0
   30.1700  -21.6300    0.0000 C   0  0
   30.1700  -20.2300    0.0000 C   0  0
   28.9100  -19.5300    0.0000 O   0  0
   31.3600  -19.5300    0.0000 C   0  0
   32.5500  -20.1600    0.0000 C   0  0
   33.7400  -19.4600    0.0000 C   0  0
   33.7400  -18.0600    0.0000 C   0  0
   32.5500  -17.4300    0.0000 C   0  0
   31.3600  -18.1300    0.0000 C   0  0
   26.5300  -23.7300    0.0000 O   0  0
   24.0800  -19.5300    0.0000 O   0  0
   31.3600  -22.3300    0.0000 O   0  0
   35.0000  -17.3600    0.0000 O   0  0
   32.5724  -23.0300    0.0000 C   0  0  1  0  0  0
   32.5724  -24.4298    0.0000 C   0  0  1  0  0  0
   33.7848  -25.1298    0.0000 C   0  0  2  0  0  0
   34.9973  -24.4299    0.0000 C   0  0  1  0  0  0
   34.9973  -23.0300    0.0000 C   0  0  2  0  0  0
   33.7848  -22.3300    0.0000 O   0  0
   36.2118  -22.3289    0.0000 C   0  0
   33.7848  -26.5298    0.0000 O   0  0
   31.3432  -25.1397    0.0000 O   0  0
   36.2118  -25.1311    0.0000 O   0  0
   37.4082  -23.0198    0.0000 O   0  0
   38.5924  -22.3300    0.0000 C   0  0
   39.8049  -23.0300    0.0000 C   0  0
   41.0173  -22.3300    0.0000 C   0  0
   42.2297  -23.0300    0.0000 O   0  0
   38.5897  -20.9301    0.0000 O   0  0
   41.0173  -20.9300    0.0000 O   0  0
   35.0161  -27.2408    0.0000 C   0  0
   36.2211  -26.5452    0.0000 O   0  0
   35.0159  -28.6299    0.0000 C   0  0
   36.2163  -29.3232    0.0000 C   0  0
   37.4061  -28.6364    0.0000 O   0  0
   36.2163  -30.7298    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  1  0
  1 18  1  0
  8 19  1  0
 14 20  1  0
 21 19  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
 34 37  2  0
 28 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <Source_Id>
11698

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-3'',6''-O-dimalonylglucoside"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)cc4)[C@H](O)[C@H]1OC(=O)CC(=O)O

> <MMDid>
40705

> <Molecular_Formula>
C27H25O16

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.114265

$$$$

  SciTegic01210911002D

 44 47  0  0  1  0            999 V2000
   33.4292  -24.4560    0.0000 C   0  0
   33.4292  -25.8583    0.0000 C   0  0
   34.6913  -26.5595    0.0000 C   0  0
   35.8833  -25.8583    0.0000 C   0  0
   35.8833  -24.4560    0.0000 C   0  0
   34.6913  -23.7548    0.0000 C   0  0
   37.0753  -26.5595    0.0000 C   0  0
   38.3374  -25.8583    0.0000 C   0  0
   38.3374  -24.4560    0.0000 C   0  0
   37.0753  -23.7548    0.0000 O   0  0
   39.5294  -23.7548    0.0000 C   0  0
   40.7214  -24.3859    0.0000 C   0  0
   41.9134  -23.6847    0.0000 C   0  0
   41.9134  -22.2824    0.0000 C   0  0
   40.7214  -21.6513    0.0000 C   0  0
   39.5294  -22.3525    0.0000 C   0  0
   34.6913  -28.0320    0.0000 O   0  0
   32.2372  -23.7548    0.0000 O   0  0
   39.5294  -26.5595    0.0000 O   0  0
   43.1755  -21.5812    0.0000 O   0  0
   43.1054  -24.3859    0.0000 O   0  0
   40.7214  -27.2607    0.0000 C   0  0  1  0  0  0
   40.7214  -28.6631    0.0000 C   0  0  1  0  0  0
   41.9835  -29.3642    0.0000 C   0  0  2  0  0  0
   43.1755  -28.6631    0.0000 C   0  0  1  0  0  0
   43.1755  -27.2607    0.0000 C   0  0  2  0  0  0
   41.9835  -26.5595    0.0000 O   0  0
   44.3675  -26.5595    0.0000 C   0  0
   41.9835  -30.7666    0.0000 O   0  0
   39.5294  -29.3642    0.0000 O   0  0
   44.3675  -29.3642    0.0000 O   0  0
   45.5595  -27.2607    0.0000 O   0  0
   46.7515  -26.5595    0.0000 C   0  0
   48.0136  -27.2607    0.0000 C   0  0
   49.2056  -26.5595    0.0000 C   0  0
   50.4678  -27.2607    0.0000 O   0  0
   46.7515  -25.1572    0.0000 O   0  0
   49.2056  -25.1572    0.0000 O   0  0
   43.1755  -31.4678    0.0000 C   0  0
   44.3675  -30.7666    0.0000 O   0  0
   43.1755  -32.8701    0.0000 C   0  0
   44.3675  -33.5713    0.0000 C   0  0
   45.5595  -32.8701    0.0000 O   0  0
   44.3675  -34.9736    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  1  0
  1 18  1  0
  8 19  1  0
 14 20  1  0
 13 21  1  0
 22 19  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 26 28  1  6
 24 29  1  6
 23 30  1  1
 25 31  1  1
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 35 38  2  0
 29 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <Source_Id>
11699

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-3'',6''-O-dimalonylglucoside"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4ccc(O)c(O)c4)[C@H](O)[C@H]1OC(=O)CC(=O)O

> <MMDid>
40706

> <Molecular_Formula>
C27H25O17

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.10918

$$$$

  SciTegic01210911002D

 45 48  0  0  1  0            999 V2000
   33.4600  -24.4300    0.0000 C   0  0
   33.4600  -25.8300    0.0000 C   0  0
   34.7200  -26.5300    0.0000 C   0  0
   35.9100  -25.8300    0.0000 C   0  0
   35.9100  -24.4300    0.0000 C   0  0
   34.7200  -23.7300    0.0000 C   0  0
   37.1000  -26.5300    0.0000 C   0  0
   38.3600  -25.8300    0.0000 C   0  0
   38.3600  -24.4300    0.0000 C   0  0
   37.1000  -23.7300    0.0000 O   0  0
   39.5500  -23.7300    0.0000 C   0  0
   40.7400  -24.3600    0.0000 C   0  0
   41.9300  -23.6600    0.0000 C   0  0
   41.9300  -22.2600    0.0000 C   0  0
   40.7400  -21.6300    0.0000 C   0  0
   39.5500  -22.3300    0.0000 C   0  0
   34.7200  -28.0000    0.0000 O   0  0
   32.2700  -23.7300    0.0000 O   0  0
   39.5500  -26.5300    0.0000 O   0  0
   43.1900  -21.5600    0.0000 O   0  0
   43.1200  -24.3600    0.0000 O   0  0
   40.7400  -27.2300    0.0000 C   0  0  1  0  0  0
   40.7400  -28.6300    0.0000 C   0  0  1  0  0  0
   42.0000  -29.3300    0.0000 C   0  0  2  0  0  0
   43.1900  -28.6300    0.0000 C   0  0  1  0  0  0
   43.1900  -27.2300    0.0000 C   0  0  2  0  0  0
   42.0000  -26.5300    0.0000 O   0  0
   44.3800  -26.5300    0.0000 C   0  0
   42.0000  -30.8000    0.0000 O   0  0
   39.5500  -29.3300    0.0000 O   0  0
   44.3800  -29.3300    0.0000 O   0  0
   45.5700  -27.2300    0.0000 O   0  0
   46.7600  -26.5300    0.0000 C   0  0
   48.0200  -27.2300    0.0000 C   0  0
   49.2100  -26.5300    0.0000 C   0  0
   50.4700  -27.2300    0.0000 O   0  0
   46.7600  -25.1300    0.0000 O   0  0
   49.2100  -25.1300    0.0000 O   0  0
   43.1900  -31.5000    0.0000 C   0  0
   44.3800  -30.8000    0.0000 O   0  0
   43.1900  -32.9000    0.0000 C   0  0
   44.3800  -33.6000    0.0000 C   0  0
   45.5700  -32.9000    0.0000 O   0  0
   44.3800  -35.0000    0.0000 O   0  0
   40.7086  -20.2304    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  3 17  1  0
  1 18  1  0
  8 19  1  0
 14 20  1  0
 13 21  1  0
 22 19  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 26 28  1  6
 24 29  1  6
 23 30  1  1
 25 31  1  1
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 35 38  2  0
 29 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 15 45  1  0
M  END
> <Source_Id>
11700

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-3'',6''-O-dimalonylglucoside"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4cc(O)c(O)c(O)c4)[C@H](O)[C@H]1OC(=O)CC(=O)O

> <MMDid>
40707

> <Molecular_Formula>
C27H25O18

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
637.104095

$$$$

  SciTegic01210911002D

 64 70  0  0  1  0            999 V2000
   33.5587  -27.2002    0.0000 C   0  0
   33.5587  -25.7962    0.0000 C   0  0
   32.4355  -25.0942    0.0000 C   0  0
   31.1719  -25.7962    0.0000 C   0  0
   31.1719  -27.2002    0.0000 C   0  0
   32.4355  -27.9021    0.0000 C   0  0
   34.6818  -27.9021    0.0000 C   0  0
   35.9454  -27.2002    0.0000 C   0  0
   35.9454  -25.7962    0.0000 C   0  0
   34.6818  -25.0942    0.0000 O   0  0
   32.4355  -29.3060    0.0000 O   0  0
   29.9786  -25.0942    0.0000 O   0  0
   37.1386  -25.0942    0.0000 C   0  0
   38.3320  -25.7962    0.0000 C   0  0
   39.5956  -25.0942    0.0000 C   0  0
   39.5956  -23.6903    0.0000 C   0  0
   38.4022  -22.9884    0.0000 C   0  0
   37.1386  -23.6903    0.0000 C   0  0
   40.7889  -22.9884    0.0000 O   0  0
   37.1386  -27.9021    0.0000 O   0  0
   31.2422  -30.0081    0.0000 C   0  0  2  0  0  0
   30.0488  -29.3060    0.0000 O   0  0
   28.7852  -30.0081    0.0000 C   0  0  1  0  0  0
   28.7852  -31.4822    0.0000 C   0  0  2  0  0  0
   29.9786  -32.1842    0.0000 C   0  0  1  0  0  0
   31.2422  -31.4822    0.0000 C   0  0  1  0  0  0
   27.5217  -29.3060    0.0000 C   0  0
   26.3283  -30.0081    0.0000 O   0  0
   27.5217  -32.1842    0.0000 O   0  0
   29.9786  -33.5881    0.0000 O   0  0
   32.4355  -32.1842    0.0000 O   0  0
   38.4022  -28.6041    0.0000 C   0  0  1  0  0  0
   38.4022  -29.9379    0.0000 C   0  0  1  0  0  0
   39.5956  -30.6398    0.0000 C   0  0  2  0  0  0
   40.7889  -29.9379    0.0000 C   0  0  1  0  0  0
   40.7889  -28.6041    0.0000 C   0  0  2  0  0  0
   39.5956  -27.9021    0.0000 O   0  0
   42.0525  -30.6398    0.0000 O   0  0
   37.1386  -30.7100    0.0000 O   0  0
   42.0525  -27.9021    0.0000 C   0  0
   39.5956  -32.0437    0.0000 O   0  0
   43.2459  -28.5339    0.0000 O   0  0
   44.4392  -27.9021    0.0000 C   0  0  1  0  0  0
   45.6326  -28.5339    0.0000 C   0  0  1  0  0  0
   46.8259  -27.8319    0.0000 C   0  0  1  0  0  0
   46.8259  -26.4280    0.0000 C   0  0  2  0  0  0
   45.6326  -25.7962    0.0000 C   0  0  1  0  0  0
   44.4392  -26.4982    0.0000 O   0  0
   45.6326  -24.3923    0.0000 C   0  0
   48.0193  -25.7261    0.0000 O   0  0
   48.0193  -28.6041    0.0000 O   0  0
   45.6326  -29.9379    0.0000 O   0  0
   49.2125  -26.4982    0.0000 C   0  0
   50.4761  -25.7962    0.0000 C   0  0
   51.6695  -26.4982    0.0000 C   0  0
   52.8628  -25.7962    0.0000 C   0  0
   49.2125  -27.9021    0.0000 O   0  0
   54.0562  -26.4280    0.0000 C   0  0
   55.3198  -25.7261    0.0000 C   0  0
   55.3198  -24.3221    0.0000 C   0  0
   54.1264  -23.6903    0.0000 C   0  0
   52.8628  -24.3923    0.0000 C   0  0
   56.5131  -23.6201    0.0000 O   0  0
   40.8048  -25.8059    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 32 20  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 35 38  1  1
 33 39  1  1
 36 40  1  6
 34 41  1  6
 40 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 43 48  1  0
 47 49  1  1
 46 50  1  6
 45 51  1  1
 44 52  1  1
 50 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 53 57  2  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 56 62  1  0
 60 63  1  0
 15 64  1  0
M  END
> <Source_Id>
11702

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c7ccc(O)cc7

> <MMDid>
40708

> <Molecular_Formula>
C42H47O22

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
903.255905

$$$$

  SciTegic01210911002D

 65 71  0  0  1  0            999 V2000
   33.6700  -37.5900    0.0000 C   0  0
   33.6700  -36.1900    0.0000 C   0  0
   32.5500  -35.4900    0.0000 C   0  0
   31.2900  -36.1900    0.0000 C   0  0
   31.2900  -37.5900    0.0000 C   0  0
   32.5500  -38.2900    0.0000 C   0  0
   34.7900  -38.2900    0.0000 C   0  0
   36.0500  -37.5900    0.0000 C   0  0
   36.0500  -36.1900    0.0000 C   0  0
   34.7900  -35.4900    0.0000 O   0  0
   32.5500  -39.6900    0.0000 O   0  0
   30.1000  -35.4900    0.0000 O   0  0
   37.2400  -35.4900    0.0000 C   0  0
   38.4300  -36.1900    0.0000 C   0  0
   39.6900  -35.4900    0.0000 C   0  0
   39.6900  -34.0900    0.0000 C   0  0
   38.5000  -33.3900    0.0000 C   0  0
   37.2400  -34.0900    0.0000 C   0  0
   40.8800  -33.3900    0.0000 O   0  0
   37.2400  -38.2900    0.0000 O   0  0
   31.3600  -40.3900    0.0000 C   0  0  2  0  0  0
   30.1700  -39.6900    0.0000 O   0  0
   28.9100  -40.3900    0.0000 C   0  0  1  0  0  0
   28.9100  -41.8600    0.0000 C   0  0  2  0  0  0
   30.1000  -42.5600    0.0000 C   0  0  1  0  0  0
   31.3600  -41.8600    0.0000 C   0  0  1  0  0  0
   27.6500  -39.6900    0.0000 C   0  0
   26.4600  -40.3900    0.0000 O   0  0
   27.6500  -42.5600    0.0000 O   0  0
   30.1000  -43.9600    0.0000 O   0  0
   32.5500  -42.5600    0.0000 O   0  0
   40.8800  -36.2600    0.0000 O   0  0
   42.1400  -35.5600    0.0000 C   0  0
   38.5000  -38.9900    0.0000 C   0  0  1  0  0  0
   38.5000  -40.3200    0.0000 C   0  0  1  0  0  0
   39.6900  -41.0200    0.0000 C   0  0  2  0  0  0
   40.8800  -40.3200    0.0000 C   0  0  1  0  0  0
   40.8800  -38.9900    0.0000 C   0  0  2  0  0  0
   39.6900  -38.2900    0.0000 O   0  0
   42.1400  -41.0200    0.0000 O   0  0
   37.2400  -41.0900    0.0000 O   0  0
   42.1400  -38.2900    0.0000 C   0  0
   39.6900  -42.4200    0.0000 O   0  0
   43.3300  -38.9200    0.0000 O   0  0
   44.5200  -38.2900    0.0000 C   0  0  1  0  0  0
   45.7100  -38.9200    0.0000 C   0  0  1  0  0  0
   46.9000  -38.2200    0.0000 C   0  0  1  0  0  0
   46.9000  -36.8200    0.0000 C   0  0  2  0  0  0
   45.7100  -36.1900    0.0000 C   0  0  1  0  0  0
   44.5200  -36.8900    0.0000 O   0  0
   45.7100  -34.7900    0.0000 C   0  0
   48.0900  -36.1200    0.0000 O   0  0
   48.0900  -38.9900    0.0000 O   0  0
   45.7100  -40.3200    0.0000 O   0  0
   49.2800  -36.8900    0.0000 C   0  0
   50.5400  -36.1900    0.0000 C   0  0
   51.7300  -36.8900    0.0000 C   0  0
   52.9200  -36.1900    0.0000 C   0  0
   49.2800  -38.2900    0.0000 O   0  0
   54.1100  -36.8200    0.0000 C   0  0
   55.3700  -36.1200    0.0000 C   0  0
   55.3700  -34.7200    0.0000 C   0  0
   54.1800  -34.0900    0.0000 C   0  0
   52.9200  -34.7900    0.0000 C   0  0
   56.5600  -34.0200    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
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 14 15  1  0
 15 16  2  0
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 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
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 25 30  1  1
 26 31  1  6
 15 32  1  0
 32 33  1  0
 34 20  1  6
 34 35  1  0
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 38 39  1  0
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 37 40  1  1
 35 41  1  1
 38 42  1  6
 36 43  1  6
 42 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
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 49 50  1  0
 45 50  1  0
 49 51  1  1
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 47 53  1  1
 46 54  1  1
 52 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 55 59  2  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 58 64  1  0
 62 65  1  0
M  END
> <Source_Id>
11703

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside"

> <Canonical_Smiles>
COc1cc(ccc1O)C2=Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
40709

> <Molecular_Formula>
C43H49O22

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.271555

$$$$

  SciTegic01210911002D

 65 71  0  0  1  0            999 V2000
   33.5300  -34.6500    0.0000 C   0  0
   33.5300  -33.2500    0.0000 C   0  0
   32.4100  -32.5500    0.0000 C   0  0
   31.1500  -33.2500    0.0000 C   0  0
   31.1500  -34.6500    0.0000 C   0  0
   32.4100  -35.3500    0.0000 C   0  0
   34.6500  -35.3500    0.0000 C   0  0
   35.9100  -34.6500    0.0000 C   0  0
   35.9100  -33.2500    0.0000 C   0  0
   34.6500  -32.5500    0.0000 O   0  0
   32.4100  -36.7500    0.0000 O   0  0
   29.9600  -32.5500    0.0000 O   0  0
   37.1000  -32.5500    0.0000 C   0  0
   38.2900  -33.2500    0.0000 C   0  0
   39.5500  -32.5500    0.0000 C   0  0
   39.5500  -31.1500    0.0000 C   0  0
   38.3600  -30.4500    0.0000 C   0  0
   37.1000  -31.1500    0.0000 C   0  0
   40.7400  -30.4500    0.0000 O   0  0
   37.1000  -35.3500    0.0000 O   0  0
   31.2200  -37.4500    0.0000 C   0  0  2  0  0  0
   30.0300  -36.7500    0.0000 O   0  0
   28.7700  -37.4500    0.0000 C   0  0  1  0  0  0
   28.7700  -38.9200    0.0000 C   0  0  2  0  0  0
   29.9600  -39.6200    0.0000 C   0  0  1  0  0  0
   31.2200  -38.9200    0.0000 C   0  0  1  0  0  0
   27.5100  -36.7500    0.0000 C   0  0
   26.3200  -37.4500    0.0000 O   0  0
   27.5100  -39.6200    0.0000 O   0  0
   29.9600  -41.0200    0.0000 O   0  0
   32.4100  -39.6200    0.0000 O   0  0
   40.7400  -33.3200    0.0000 O   0  0
   38.3600  -29.0500    0.0000 O   0  0
   38.3600  -36.0500    0.0000 C   0  0  1  0  0  0
   38.3600  -37.3800    0.0000 C   0  0  1  0  0  0
   39.5500  -38.0800    0.0000 C   0  0  2  0  0  0
   40.7400  -37.3800    0.0000 C   0  0  1  0  0  0
   40.7400  -36.0500    0.0000 C   0  0  2  0  0  0
   39.5500  -35.3500    0.0000 O   0  0
   42.0000  -38.0800    0.0000 O   0  0
   37.1000  -38.1500    0.0000 O   0  0
   42.0000  -35.3500    0.0000 C   0  0
   39.5500  -39.4800    0.0000 O   0  0
   43.1900  -35.9800    0.0000 O   0  0
   44.3800  -35.3500    0.0000 C   0  0  1  0  0  0
   45.5700  -35.9800    0.0000 C   0  0  1  0  0  0
   46.7600  -35.2800    0.0000 C   0  0  1  0  0  0
   46.7600  -33.8800    0.0000 C   0  0  2  0  0  0
   45.5700  -33.2500    0.0000 C   0  0  1  0  0  0
   44.3800  -33.9500    0.0000 O   0  0
   45.5700  -31.8500    0.0000 C   0  0
   47.9500  -33.1800    0.0000 O   0  0
   47.9500  -36.0500    0.0000 O   0  0
   45.5700  -37.3800    0.0000 O   0  0
   49.1400  -33.9500    0.0000 C   0  0
   50.4000  -33.2500    0.0000 C   0  0
   51.5900  -33.9500    0.0000 C   0  0
   52.7800  -33.2500    0.0000 C   0  0
   49.1400  -35.3500    0.0000 O   0  0
   53.9700  -33.8800    0.0000 C   0  0
   55.2300  -33.1800    0.0000 C   0  0
   55.2300  -31.7800    0.0000 C   0  0
   54.0400  -31.1500    0.0000 C   0  0
   52.7800  -31.8500    0.0000 C   0  0
   56.4200  -31.0800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 17 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
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 37 40  1  1
 35 41  1  1
 38 42  1  6
 36 43  1  6
 42 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 50  1  0
 49 51  1  1
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 47 53  1  1
 46 54  1  1
 52 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 55 59  2  0
 58 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 58 64  1  0
 62 65  1  0
M  END
> <Source_Id>
11704

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6cc(O)c(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c7ccc(O)cc7

> <MMDid>
40710

> <Molecular_Formula>
C42H47O23

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.25082

$$$$

  SciTegic01210911002D

 66 72  0  0  1  0            999 V2000
   34.1600  -32.4800    0.0000 C   0  0
   34.1600  -31.0800    0.0000 C   0  0
   33.0400  -30.3800    0.0000 C   0  0
   31.7800  -31.0800    0.0000 C   0  0
   31.7800  -32.4800    0.0000 C   0  0
   33.0400  -33.1800    0.0000 C   0  0
   35.2800  -33.1800    0.0000 C   0  0
   36.5400  -32.4800    0.0000 C   0  0
   36.5400  -31.0800    0.0000 C   0  0
   35.2800  -30.3800    0.0000 O   0  0
   33.0400  -34.5800    0.0000 O   0  0
   30.5900  -30.3800    0.0000 O   0  0
   37.7300  -30.3800    0.0000 C   0  0
   38.9200  -31.0800    0.0000 C   0  0
   40.1800  -30.3800    0.0000 C   0  0
   40.1800  -28.9800    0.0000 C   0  0
   38.9900  -28.2800    0.0000 C   0  0
   37.7300  -28.9800    0.0000 C   0  0
   41.3700  -28.2800    0.0000 O   0  0
   37.7300  -33.1800    0.0000 O   0  0
   31.8500  -35.2800    0.0000 C   0  0  2  0  0  0
   30.6600  -34.5800    0.0000 O   0  0
   29.4000  -35.2800    0.0000 C   0  0  1  0  0  0
   29.4000  -36.7500    0.0000 C   0  0  2  0  0  0
   30.5900  -37.4500    0.0000 C   0  0  1  0  0  0
   31.8500  -36.7500    0.0000 C   0  0  1  0  0  0
   28.1400  -34.5800    0.0000 C   0  0
   26.9500  -35.2800    0.0000 O   0  0
   28.1400  -37.4500    0.0000 O   0  0
   30.5900  -38.8500    0.0000 O   0  0
   33.0400  -37.4500    0.0000 O   0  0
   41.3700  -31.1500    0.0000 O   0  0
   38.9900  -26.8800    0.0000 O   0  0
   42.6300  -30.4500    0.0000 C   0  0
   38.9900  -33.8800    0.0000 C   0  0  1  0  0  0
   38.9900  -35.2100    0.0000 C   0  0  1  0  0  0
   40.1800  -35.9100    0.0000 C   0  0  2  0  0  0
   41.3700  -35.2100    0.0000 C   0  0  1  0  0  0
   41.3700  -33.8800    0.0000 C   0  0  2  0  0  0
   40.1800  -33.1800    0.0000 O   0  0
   42.6300  -35.9100    0.0000 O   0  0
   37.7300  -35.9800    0.0000 O   0  0
   42.6300  -33.1800    0.0000 C   0  0
   40.1800  -37.3100    0.0000 O   0  0
   43.8200  -33.8100    0.0000 O   0  0
   45.0100  -33.1800    0.0000 C   0  0  1  0  0  0
   46.2000  -33.8100    0.0000 C   0  0  1  0  0  0
   47.3900  -33.1100    0.0000 C   0  0  1  0  0  0
   47.3900  -31.7100    0.0000 C   0  0  2  0  0  0
   46.2000  -31.0800    0.0000 C   0  0  1  0  0  0
   45.0100  -31.7800    0.0000 O   0  0
   46.2000  -29.6800    0.0000 C   0  0
   48.5800  -31.0100    0.0000 O   0  0
   48.5800  -33.8800    0.0000 O   0  0
   46.2000  -35.2100    0.0000 O   0  0
   49.7700  -31.7800    0.0000 C   0  0
   51.0300  -31.0800    0.0000 C   0  0
   52.2200  -31.7800    0.0000 C   0  0
   53.4100  -31.0800    0.0000 C   0  0
   49.7700  -33.1800    0.0000 O   0  0
   54.6000  -31.7100    0.0000 C   0  0
   55.8600  -31.0100    0.0000 C   0  0
   55.8600  -29.6100    0.0000 C   0  0
   54.6700  -28.9800    0.0000 C   0  0
   53.4100  -29.6800    0.0000 C   0  0
   57.0500  -28.9100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 17 33  1  0
 32 34  1  0
 35 20  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
 38 41  1  1
 36 42  1  1
 39 43  1  6
 37 44  1  6
 43 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 46 51  1  0
 50 52  1  1
 49 53  1  6
 48 54  1  1
 47 55  1  1
 53 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 56 60  2  0
 59 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 59 65  1  0
 63 66  1  0
M  END
> <Source_Id>
11705

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside"

> <Canonical_Smiles>
COc1cc(cc(O)c1O)C2=Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
40711

> <Molecular_Formula>
C43H49O23

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.26647

$$$$

  SciTegic01210911002D

 67 73  0  0  1  0            999 V2000
   34.8661  -26.8847    0.0000 C   0  0
   34.8661  -25.4844    0.0000 C   0  0
   33.6759  -24.7843    0.0000 C   0  0
   32.4157  -25.4844    0.0000 C   0  0
   32.4157  -26.8847    0.0000 C   0  0
   33.6759  -27.5848    0.0000 C   0  0
   35.9863  -27.5848    0.0000 C   0  0
   37.2465  -26.8847    0.0000 C   0  0
   37.2465  -25.4844    0.0000 C   0  0
   35.9863  -24.7843    0.0000 O   0  0
   33.6759  -28.9851    0.0000 O   0  0
   31.2254  -24.7843    0.0000 O   0  0
   38.4367  -24.7843    0.0000 C   0  0
   39.6269  -25.4844    0.0000 C   0  0
   40.8871  -24.7843    0.0000 C   0  0
   40.8871  -23.3841    0.0000 C   0  0
   39.6969  -22.6840    0.0000 C   0  0
   38.4367  -23.3841    0.0000 C   0  0
   42.0773  -22.6840    0.0000 O   0  0
   38.4367  -27.5848    0.0000 O   0  0
   32.4857  -29.6852    0.0000 C   0  0  2  0  0  0
   31.2955  -28.9851    0.0000 O   0  0
   30.0352  -29.6852    0.0000 C   0  0  1  0  0  0
   30.0352  -31.1554    0.0000 C   0  0  2  0  0  0
   31.2254  -31.8556    0.0000 C   0  0  1  0  0  0
   32.4857  -31.1554    0.0000 C   0  0  1  0  0  0
   28.7750  -28.9851    0.0000 C   0  0
   27.5848  -29.6852    0.0000 O   0  0
   28.7750  -31.8556    0.0000 O   0  0
   31.2254  -33.2558    0.0000 O   0  0
   33.6759  -31.8556    0.0000 O   0  0
   42.0773  -25.5545    0.0000 O   0  0
   39.6969  -21.2837    0.0000 O   0  0
   43.3376  -24.8543    0.0000 C   0  0
   38.5067  -20.5836    0.0000 C   0  0
   39.6491  -28.2848    0.0000 C   0  0  1  0  0  0
   39.6490  -29.6797    0.0000 C   0  0  1  0  0  0
   40.8614  -30.3798    0.0000 C   0  0  2  0  0  0
   42.0739  -29.6799    0.0000 C   0  0  1  0  0  0
   42.0740  -28.2850    0.0000 C   0  0  2  0  0  0
   40.8616  -27.5849    0.0000 O   0  0
   43.2834  -30.3783    0.0000 O   0  0
   38.4148  -30.3924    0.0000 O   0  0
   43.2856  -27.5856    0.0000 C   0  0
   40.8613  -31.7799    0.0000 O   0  0
   44.4763  -28.2733    0.0000 O   0  0
   45.6661  -27.5864    0.0000 C   0  0  1  0  0  0
   46.8560  -28.2737    0.0000 C   0  0  1  0  0  0
   48.0686  -27.5739    0.0000 C   0  0  1  0  0  0
   48.0688  -26.1739    0.0000 C   0  0  2  0  0  0
   46.8789  -25.4867    0.0000 C   0  0  1  0  0  0
   45.6664  -26.1864    0.0000 O   0  0
   46.8791  -24.0802    0.0000 C   0  0
   49.2945  -25.4664    0.0000 O   0  0
   49.2995  -28.2850    0.0000 O   0  0
   46.8559  -29.6798    0.0000 O   0  0
   50.4924  -26.1800    0.0000 C   0  0
   51.7049  -25.4800    0.0000 C   0  0
   52.9173  -26.1800    0.0000 C   0  0
   54.1297  -25.4800    0.0000 C   0  0
   50.4829  -27.5799    0.0000 O   0  0
   55.3273  -26.1715    0.0000 C   0  0
   56.5398  -25.4716    0.0000 C   0  0
   56.5399  -24.0716    0.0000 C   0  0
   55.3424  -23.3801    0.0000 C   0  0
   54.1299  -24.0800    0.0000 C   0  0
   57.7637  -23.3650    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 11  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 23 27  1  1
 27 28  1  0
 24 29  1  6
 25 30  1  1
 26 31  1  6
 15 32  1  0
 17 33  1  0
 32 34  1  0
 33 35  1  0
 36 20  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 41  1  0
 39 42  1  1
 37 43  1  1
 40 44  1  6
 38 45  1  6
 44 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 47 52  1  0
 51 53  1  1
 50 54  1  6
 49 55  1  1
 48 56  1  1
 54 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 57 61  2  0
 60 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 60 66  1  0
 64 67  1  0
M  END
> <Source_Id>
11706

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside"

> <Canonical_Smiles>
COc1cc(cc(OC)c1O)C2=Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](OC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O

> <MMDid>
40712

> <Molecular_Formula>
C44H51O23

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.28212

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
   34.9300  -27.5800    0.0000 C   0  0
   34.9300  -26.1800    0.0000 C   0  0
   33.7400  -25.4800    0.0000 C   0  0
   32.4800  -26.1800    0.0000 C   0  0
   32.4800  -27.5800    0.0000 C   0  0
   33.7400  -28.2800    0.0000 C   0  0
   36.0500  -28.2800    0.0000 C   0  0
   37.3100  -27.5800    0.0000 C   0  0
   37.3100  -26.1800    0.0000 C   0  0
   36.0500  -25.4800    0.0000 O   0  0
   33.7400  -29.6800    0.0000 O   0  0
   31.2900  -25.4800    0.0000 O   0  0
   38.5000  -25.4800    0.0000 C   0  0
   39.6900  -26.1800    0.0000 C   0  0
   41.0200  -25.4800    0.0000 C   0  0
   41.0200  -24.0800    0.0000 C   0  0
   39.7600  -23.3800    0.0000 C   0  0
   38.5000  -24.0800    0.0000 C   0  0
   42.2100  -23.3800    0.0000 O   0  0
   38.5000  -28.2800    0.0000 O   0  0
   39.6900  -28.9800    0.0000 C   0  0  1  0  0  0
   39.6900  -30.4500    0.0000 C   0  0  1  0  0  0
   40.8800  -31.1500    0.0000 C   0  0  2  0  0  0
   42.1400  -30.4500    0.0000 C   0  0  1  0  0  0
   42.1400  -28.9800    0.0000 C   0  0  2  0  0  0
   40.8800  -28.2800    0.0000 O   0  0
   43.3300  -28.2800    0.0000 C   0  0
   40.8800  -32.5500    0.0000 O   0  0
   38.4300  -31.1500    0.0000 O   0  0
   43.3300  -31.1500    0.0000 O   0  0
   44.5200  -28.9800    0.0000 O   0  0
   45.7100  -28.3500    0.0000 C   0  0
   46.9000  -29.0500    0.0000 C   0  0
   48.1600  -28.3500    0.0000 C   0  0
   49.3500  -29.0500    0.0000 C   0  0
   45.7100  -26.9500    0.0000 O   0  0
   49.3500  -30.4500    0.0000 C   0  0
   50.5400  -31.1500    0.0000 C   0  0
   51.7300  -30.4500    0.0000 C   0  0
   51.7300  -29.0500    0.0000 C   0  0
   50.5400  -28.3500    0.0000 C   0  0
   52.9900  -31.1500    0.0000 O   0  0
   52.9453  -28.3549    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 40 43  1  0
M  END
> <Source_Id>
11707

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)[C@H](O)[C@H]1O

> <MMDid>
40713

> <Molecular_Formula>
C30H27O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.14517

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
   41.3700  -27.2300    0.0000 C   0  0
   41.3700  -25.8300    0.0000 C   0  0
   40.1800  -25.1300    0.0000 C   0  0
   38.9200  -25.8300    0.0000 C   0  0
   38.9200  -27.2300    0.0000 C   0  0
   40.1800  -27.9300    0.0000 C   0  0
   42.4900  -27.9300    0.0000 C   0  0
   43.7500  -27.2300    0.0000 C   0  0
   43.7500  -25.8300    0.0000 C   0  0
   42.4900  -25.1300    0.0000 O   0  0
   40.1800  -29.3300    0.0000 O   0  0
   37.7300  -25.1300    0.0000 O   0  0
   44.9400  -25.1300    0.0000 C   0  0
   46.1300  -25.8300    0.0000 C   0  0
   47.3900  -25.1300    0.0000 C   0  0
   47.3900  -23.7300    0.0000 C   0  0
   46.2000  -23.0300    0.0000 C   0  0
   44.9400  -23.7300    0.0000 C   0  0
   48.5800  -23.0300    0.0000 O   0  0
   44.9400  -27.9300    0.0000 O   0  0
   48.5800  -25.8300    0.0000 O   0  0
   38.9200  -30.0300    0.0000 C   0  0  2  0  0  0
   37.7300  -29.3300    0.0000 O   0  0
   36.5400  -30.0300    0.0000 C   0  0  1  0  0  0
   36.5400  -31.4300    0.0000 C   0  0  2  0  0  0
   37.7300  -32.1300    0.0000 C   0  0  1  0  0  0
   38.9200  -31.4300    0.0000 C   0  0  1  0  0  0
   35.3500  -29.3300    0.0000 C   0  0
   34.1600  -30.0300    0.0000 O   0  0
   35.2800  -32.0600    0.0000 O   0  0
   37.7300  -33.5300    0.0000 O   0  0
   40.1800  -32.1300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 15 21  1  0
 22 11  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 28 29  1  0
 25 30  1  6
 26 31  1  1
 27 32  1  6
M  END
> <Source_Id>
11708

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 5-O-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc3O=C(C(=Cc23)O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40714

> <Molecular_Formula>
C21H21O11

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.10839

$$$$

  SciTegic01210911002D

 60 65  0  0  1  0            999 V2000
   39.5458  -27.2053    0.0000 C   0  0
   39.5458  -25.8029    0.0000 C   0  0
   38.3538  -25.1018    0.0000 C   0  0
   37.0917  -25.8029    0.0000 C   0  0
   37.0917  -27.2053    0.0000 C   0  0
   38.3538  -27.9064    0.0000 C   0  0
   40.6676  -27.9064    0.0000 C   0  0
   41.9297  -27.2053    0.0000 C   0  0
   41.9297  -25.8029    0.0000 C   0  0
   40.6676  -25.1018    0.0000 O   0  0
   38.3538  -29.3088    0.0000 O   0  0
   35.8997  -25.1018    0.0000 O   0  0
   43.1217  -25.1018    0.0000 C   0  0
   44.3137  -25.8029    0.0000 C   0  0
   45.6459  -25.1018    0.0000 C   0  0
   45.6459  -23.6995    0.0000 C   0  0
   44.3838  -22.9983    0.0000 C   0  0
   43.1217  -23.6995    0.0000 C   0  0
   46.8379  -22.9983    0.0000 O   0  0
   43.1217  -27.9064    0.0000 O   0  0
   46.8379  -25.8029    0.0000 O   0  0
   37.0917  -30.0099    0.0000 C   0  0  2  0  0  0
   35.8997  -29.3088    0.0000 O   0  0
   34.7077  -30.0099    0.0000 C   0  0  1  0  0  0
   34.7077  -31.4123    0.0000 C   0  0  2  0  0  0
   35.8997  -32.1134    0.0000 C   0  0  1  0  0  0
   37.0917  -31.4123    0.0000 C   0  0  1  0  0  0
   33.5157  -29.3088    0.0000 C   0  0
   32.3238  -30.0099    0.0000 O   0  0
   33.4456  -32.0433    0.0000 O   0  0
   35.8997  -33.5157    0.0000 O   0  0
   38.3538  -32.1134    0.0000 O   0  0
   31.1318  -29.3088    0.0000 C   0  0
   29.9398  -30.0099    0.0000 C   0  0
   31.1318  -27.9064    0.0000 O   0  0
   28.7478  -29.3088    0.0000 C   0  0
   27.5559  -30.0099    0.0000 O   0  0
   28.7478  -27.9064    0.0000 O   0  0
   44.3341  -28.6064    0.0000 C   0  0  1  0  0  0
   44.3345  -30.0298    0.0000 C   0  0  1  0  0  0
   45.5472  -30.7294    0.0000 C   0  0  2  0  0  0
   46.7594  -30.0291    0.0000 C   0  0  1  0  0  0
   46.7590  -28.6057    0.0000 C   0  0  2  0  0  0
   45.5464  -27.9061    0.0000 O   0  0
   47.9614  -27.9113    0.0000 C   0  0
   45.5476  -32.1298    0.0000 O   0  0
   43.1040  -30.7410    0.0000 O   0  0
   47.9729  -30.7292    0.0000 O   0  0
   49.1734  -28.6107    0.0000 O   0  0
   50.3524  -27.9300    0.0000 C   0  0
   51.5649  -28.6300    0.0000 C   0  0
   52.7773  -27.9300    0.0000 C   0  0
   53.9897  -28.6300    0.0000 C   0  0
   50.3524  -26.5302    0.0000 O   0  0
   53.9897  -30.0299    0.0000 C   0  0
   55.2022  -30.7299    0.0000 C   0  0
   56.4146  -30.0299    0.0000 C   0  0
   56.4146  -28.6300    0.0000 C   0  0
   55.2022  -27.9300    0.0000 C   0  0
   57.6311  -30.7322    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 15 21  1  0
 22 11  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 24 28  1  1
 28 29  1  0
 25 30  1  6
 26 31  1  1
 27 32  1  6
 29 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 39 20  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 39 44  1  0
 43 45  1  6
 41 46  1  6
 40 47  1  1
 42 48  1  1
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 50 54  2  0
 53 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 53 59  1  0
 57 60  1  0
M  END
> <Source_Id>
11709

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malonylshisonin"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=Cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4O=C3c6ccc(O)c(O)c6)[C@@H]1O

> <MMDid>
40715

> <Molecular_Formula>
C39H39O21

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.19839

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
   25.9000  -40.8100    0.0000 C   0  0
   25.9000  -39.4100    0.0000 C   0  0
   24.6876  -38.7100    0.0000 C   0  0
   23.4751  -39.4100    0.0000 C   0  0
   23.4751  -40.8100    0.0000 C   0  0
   24.6876  -41.5100    0.0000 C   0  0
   27.1124  -41.5100    0.0000 C   0  0
   28.3249  -40.8100    0.0000 C   0  0
   28.3249  -39.4100    0.0000 C   0  0
   27.1124  -38.7100    0.0000 O   0  0
   29.5560  -41.5210    0.0000 O   0  0
   29.5560  -38.6990    0.0000 C   0  0
   30.7612  -39.3947    0.0000 C   0  0
   31.9735  -38.6946    0.0000 C   0  0
   31.9735  -37.2946    0.0000 C   0  0
   30.7683  -36.5989    0.0000 C   0  0
   29.5559  -37.2990    0.0000 C   0  0
   30.7685  -35.2104    0.0000 O   0  0
   33.1914  -36.5912    0.0000 O   0  0
   33.2051  -39.4054    0.0000 O   0  0
   24.6876  -42.9098    0.0000 O   0  0
   22.2440  -38.6990    0.0000 O   0  0
   30.7684  -42.2210    0.0000 C   0  0  1  0  0  0
   30.7687  -43.6096    0.0000 C   0  0  1  0  0  0
   31.9813  -44.3094    0.0000 C   0  0  2  0  0  0
   33.1936  -43.6092    0.0000 C   0  0  1  0  0  0
   33.1933  -42.2206    0.0000 C   0  0  2  0  0  0
   31.9807  -41.5208    0.0000 O   0  0
   34.4001  -41.5235    0.0000 C   0  0
   31.9815  -45.7100    0.0000 O   0  0
   29.5799  -44.2966    0.0000 O   0  0
   34.3962  -44.3034    0.0000 O   0  0
   35.5843  -42.2068    0.0000 O   0  0
   36.7724  -41.5100    0.0000 C   0  0
   37.9849  -42.2100    0.0000 C   0  0
   39.1973  -41.5100    0.0000 C   0  0
   40.4097  -42.2100    0.0000 O   0  0
   36.7677  -40.1101    0.0000 O   0  0
   39.1973  -40.1100    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 16 18  1  0
 15 19  1  0
 14 20  1  0
  6 21  1  0
  4 22  1  0
 23 11  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 27 29  1  6
 25 30  1  6
 24 31  1  1
 26 32  1  1
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  2  0
 36 39  2  0
M  END
> <Source_Id>
11711

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=Cc3c(O)cc(O)cc3O=C2c4cc(O)c(O)c(O)c4)[C@@H]1O

> <MMDid>
40716

> <Molecular_Formula>
C24H23O15

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.1037

$$$$

  SciTegic01210911002D

 61 66  0  0  1  0            999 V2000
   34.1108  -28.9383    0.0000 C   0  0
   34.1108  -30.4062    0.0000 C   0  0
   35.2991  -31.1051    0.0000 C   0  0
   36.5573  -30.4062    0.0000 C   0  0
   36.5573  -28.9383    0.0000 C   0  0
   35.2991  -28.2393    0.0000 C   0  0
   37.7455  -31.1051    0.0000 C   0  0
   38.9338  -30.4062    0.0000 C   0  0
   38.9338  -28.9383    0.0000 C   0  0
   37.7455  -28.2393    0.0000 O   0  0
   40.1221  -28.2393    0.0000 C   0  0
   41.3104  -28.9383    0.0000 C   0  0
   42.5686  -28.2393    0.0000 C   0  0
   42.5686  -26.8413    0.0000 C   0  0
   41.3803  -26.1423    0.0000 C   0  0
   40.1221  -26.8413    0.0000 C   0  0
   41.3803  -24.7443    0.0000 O   0  0
   43.7569  -26.1423    0.0000 O   0  0
   43.7569  -28.9383    0.0000 O   0  0
   35.2991  -32.5031    0.0000 O   0  0
   32.9225  -28.2393    0.0000 O   0  0
   40.1221  -31.1051    0.0000 O   0  0
   40.1920  -24.0453    0.0000 C   0  0  2  0  0  0
   40.1920  -22.6474    0.0000 O   0  0
   39.0037  -21.9484    0.0000 C   0  0  1  0  0  0
   37.7455  -22.6474    0.0000 C   0  0  2  0  0  0
   37.7455  -24.0453    0.0000 C   0  0  1  0  0  0
   39.0037  -24.7443    0.0000 C   0  0  1  0  0  0
   39.0037  -20.5504    0.0000 C   0  0
   40.1920  -19.9213    0.0000 O   0  0
   36.5573  -21.9484    0.0000 O   0  0
   36.5573  -24.7443    0.0000 O   0  0
   39.0037  -26.1423    0.0000 O   0  0
   44.9817  -28.2445    0.0000 C   0  0  1  0  0  0
   46.1936  -28.9578    0.0000 C   0  0  1  0  0  0
   47.4118  -28.2679    0.0000 C   0  0  2  0  0  0
   47.4236  -26.8680    0.0000 C   0  0  1  0  0  0
   46.2117  -26.1547    0.0000 C   0  0  2  0  0  0
   44.9934  -26.8445    0.0000 O   0  0
   46.2230  -24.7802    0.0000 C   0  0
   48.6072  -28.9717    0.0000 O   0  0
   48.6112  -26.1953    0.0000 O   0  0
   46.1816  -30.3799    0.0000 O   0  0
   47.4237  -24.0999    0.0000 O   0  0
   41.3346  -31.8051    0.0000 C   0  0  1  0  0  0
   41.3339  -33.1796    0.0000 C   0  0  1  0  0  0
   42.5461  -33.8801    0.0000 C   0  0  2  0  0  0
   43.7588  -33.1807    0.0000 C   0  0  1  0  0  0
   43.7594  -31.8062    0.0000 C   0  0  2  0  0  0
   42.5473  -31.1057    0.0000 O   0  0
   44.9763  -31.1045    0.0000 C   0  0
   46.2023  -31.8138    0.0000 O   0  0
   44.9640  -33.8773    0.0000 O   0  0
   42.5454  -35.2799    0.0000 O   0  0
   40.0958  -33.8941    0.0000 O   0  0
   47.4281  -31.1078    0.0000 C   0  0
   48.6509  -31.8160    0.0000 C   0  0
   47.4291  -29.6803    0.0000 O   0  0
   49.8488  -31.1269    0.0000 C   0  0
   51.0634  -31.8307    0.0000 O   0  0
   49.8508  -29.7500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  3 20  1  0
  1 21  1  0
  8 22  1  0
 23 17  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 29 30  1  0
 26 31  1  6
 27 32  1  1
 28 33  1  6
 34 19  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 38 40  1  6
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 35 43  1  1
 40 44  1  0
 45 22  1  6
 45 46  1  0
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 46 55  1  1
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 56 57  1  0
 56 58  2  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
M  END
> <Source_Id>
11712

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ternatin C5"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)C4=Oc5cc(O)cc(O)c5C=C4O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40717

> <Molecular_Formula>
C36H43O25

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.20935

$$$$

  SciTegic01210911002D

 50 54  0  0  1  0            999 V2000
   33.5300  -29.6800    0.0000 C   0  0
   33.5300  -31.1500    0.0000 C   0  0
   34.7200  -31.8500    0.0000 C   0  0
   35.9800  -31.1500    0.0000 C   0  0
   35.9800  -29.6800    0.0000 C   0  0
   34.7200  -28.9800    0.0000 C   0  0
   37.1700  -31.8500    0.0000 C   0  0
   38.3600  -31.1500    0.0000 C   0  0
   38.3600  -29.6800    0.0000 C   0  0
   37.1700  -28.9800    0.0000 O   0  0
   39.5500  -28.9800    0.0000 C   0  0
   40.7400  -29.6800    0.0000 C   0  0
   42.0000  -28.9800    0.0000 C   0  0
   42.0000  -27.5800    0.0000 C   0  0
   40.8100  -26.8800    0.0000 C   0  0
   39.5500  -27.5800    0.0000 C   0  0
   40.8100  -25.4800    0.0000 O   0  0
   43.1200  -26.8800    0.0000 O   0  0
   43.1200  -29.6800    0.0000 O   0  0
   34.7200  -33.2500    0.0000 O   0  0
   32.3400  -28.9800    0.0000 O   0  0
   39.5500  -31.8500    0.0000 O   0  0
   39.6200  -24.7800    0.0000 C   0  0  2  0  0  0
   39.6200  -23.3800    0.0000 O   0  0
   38.4300  -22.6800    0.0000 C   0  0  1  0  0  0
   37.1700  -23.3800    0.0000 C   0  0  2  0  0  0
   37.1700  -24.7800    0.0000 C   0  0  1  0  0  0
   38.4300  -25.4800    0.0000 C   0  0  1  0  0  0
   38.4300  -21.2800    0.0000 C   0  0
   39.6200  -20.6500    0.0000 O   0  0
   35.9800  -22.6800    0.0000 O   0  0
   35.9800  -25.4800    0.0000 O   0  0
   38.4300  -26.8800    0.0000 O   0  0
   40.7400  -32.5500    0.0000 C   0  0  1  0  0  0
   40.7400  -33.8800    0.0000 C   0  0  1  0  0  0
   41.9300  -34.5800    0.0000 C   0  0  2  0  0  0
   43.1900  -33.8800    0.0000 C   0  0  1  0  0  0
   43.1900  -32.5500    0.0000 C   0  0  2  0  0  0
   41.9300  -31.8500    0.0000 O   0  0
   44.3800  -31.8500    0.0000 C   0  0
   45.5700  -32.5500    0.0000 O   0  0
   44.3800  -34.5800    0.0000 O   0  0
   41.9300  -35.9800    0.0000 O   0  0
   39.4800  -34.6500    0.0000 O   0  0
   46.8300  -31.8500    0.0000 C   0  0
   48.0200  -32.5500    0.0000 C   0  0
   46.8300  -30.3800    0.0000 O   0  0
   49.2800  -31.8500    0.0000 C   0  0
   50.4700  -32.5500    0.0000 O   0  0
   49.2800  -30.4500    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  3 20  1  0
  1 21  1  0
  8 22  1  0
 23 17  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 29 30  1  0
 26 31  1  6
 27 32  1  1
 28 33  1  6
 34 22  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 40 41  1  0
 37 42  1  1
 36 43  1  6
 35 44  1  1
 41 45  1  0
 45 46  1  0
 45 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
M  END
> <Source_Id>
11713

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-(6''-O-malonyl)-beta-glucoside-3'-O-beta-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)C3=Oc4cc(O)cc(O)c4C=C3O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40718

> <Molecular_Formula>
C30H33O20

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
713.156525

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
   35.9668  -24.3761    0.0000 C   0  0
   35.9668  -25.8513    0.0000 C   0  0
   37.1610  -26.5537    0.0000 C   0  0
   38.4254  -25.8513    0.0000 C   0  0
   38.4254  -24.3761    0.0000 C   0  0
   37.1610  -23.6736    0.0000 C   0  0
   39.6196  -26.5537    0.0000 C   0  0
   40.8138  -25.8513    0.0000 C   0  0
   40.8138  -24.3761    0.0000 C   0  0
   39.6196  -23.6736    0.0000 O   0  0
   41.9378  -23.6736    0.0000 C   0  0
   43.1320  -24.3761    0.0000 C   0  0
   44.3964  -23.6736    0.0000 C   0  0
   44.3964  -22.2687    0.0000 C   0  0
   43.2022  -21.5662    0.0000 C   0  0
   41.9378  -22.2687    0.0000 C   0  0
   45.5906  -21.5662    0.0000 O   0  0
   37.1610  -27.9587    0.0000 O   0  0
   34.7726  -23.6736    0.0000 O   0  0
   41.9378  -26.5537    0.0000 O   0  0
   43.2022  -27.2562    0.0000 C   0  0  1  0  0  0
   43.2022  -28.6611    0.0000 C   0  0  1  0  0  0
   44.3964  -29.3636    0.0000 C   0  0  2  0  0  0
   45.5906  -28.6611    0.0000 C   0  0  1  0  0  0
   45.5906  -27.2562    0.0000 C   0  0  2  0  0  0
   44.3964  -26.5537    0.0000 O   0  0
   46.7848  -26.5537    0.0000 C   0  0
   47.9790  -27.2562    0.0000 O   0  0
   44.3964  -30.7685    0.0000 O   0  0
   46.7848  -29.3636    0.0000 O   0  0
   42.0080  -29.3636    0.0000 O   0  0
   42.0080  -30.7685    0.0000 C   0  0  1  0  0  0
   40.8138  -31.4710    0.0000 C   0  0  1  0  0  0
   40.8138  -32.8759    0.0000 C   0  0  2  0  0  0
   42.0080  -33.5784    0.0000 C   0  0  1  0  0  0
   43.2022  -32.8759    0.0000 C   0  0  2  0  0  0
   43.2022  -31.4710    0.0000 O   0  0
   44.3964  -33.5784    0.0000 C   0  0
   42.0080  -34.9833    0.0000 O   0  0
   39.6196  -33.5784    0.0000 O   0  0
   39.6196  -30.7685    0.0000 O   0  0
   45.5901  -32.8959    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  1  0
  1 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 27 28  1  0
 23 29  1  6
 24 30  1  1
 22 31  1  1
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  6
 35 39  1  1
 34 40  1  6
 33 41  1  1
 38 42  1  0
M  END
> <Source_Id>
11714

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-sophoroside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40719

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
   35.9678  -24.3991    0.0000 C   0  0
   35.9678  -25.8715    0.0000 C   0  0
   37.1597  -26.5726    0.0000 C   0  0
   38.4217  -25.8715    0.0000 C   0  0
   38.4217  -24.3991    0.0000 C   0  0
   37.1597  -23.6980    0.0000 C   0  0
   39.6136  -26.5726    0.0000 C   0  0
   40.8056  -25.8715    0.0000 C   0  0
   40.8056  -24.3991    0.0000 C   0  0
   39.6136  -23.6980    0.0000 O   0  0
   41.9274  -23.6980    0.0000 C   0  0
   43.1193  -24.3991    0.0000 C   0  0
   44.3813  -23.6980    0.0000 C   0  0
   44.3813  -22.2958    0.0000 C   0  0
   43.1894  -21.5946    0.0000 C   0  0
   41.9274  -22.2958    0.0000 C   0  0
   45.5732  -21.5946    0.0000 O   0  0
   37.1597  -27.9749    0.0000 O   0  0
   34.7759  -23.6980    0.0000 O   0  0
   41.9274  -26.5726    0.0000 O   0  0
   43.1894  -27.2737    0.0000 C   0  0  1  0  0  0
   43.1894  -28.6760    0.0000 C   0  0  1  0  0  0
   44.3813  -29.3771    0.0000 C   0  0  2  0  0  0
   45.5732  -28.6760    0.0000 C   0  0  1  0  0  0
   45.5732  -27.2737    0.0000 C   0  0  2  0  0  0
   44.3813  -26.5726    0.0000 O   0  0
   46.7651  -26.5726    0.0000 C   0  0
   47.9570  -27.2737    0.0000 O   0  0
   44.3813  -30.8495    0.0000 O   0  0
   46.7651  -29.3771    0.0000 O   0  0
   41.9975  -29.3771    0.0000 O   0  0
   41.9975  -30.8495    0.0000 C   0  0  1  0  0  0
   40.8056  -31.5506    0.0000 C   0  0  1  0  0  0
   40.8056  -32.9529    0.0000 C   0  0  2  0  0  0
   41.9975  -33.6540    0.0000 C   0  0  1  0  0  0
   43.1894  -32.9529    0.0000 C   0  0  2  0  0  0
   43.1894  -31.5506    0.0000 O   0  0
   44.3813  -33.6540    0.0000 C   0  0
   41.9975  -35.0562    0.0000 O   0  0
   39.6136  -33.6540    0.0000 O   0  0
   39.6136  -30.8495    0.0000 O   0  0
   45.5732  -24.3991    0.0000 O   0  0
   45.5915  -32.9684    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  1  0
  1 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 27 28  1  0
 23 29  1  6
 24 30  1  1
 22 31  1  1
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  6
 35 39  1  1
 34 40  1  6
 33 41  1  1
 13 42  1  0
 38 43  1  0
M  END
> <Source_Id>
11715

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-sophoroside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40720

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.161215

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   35.9782  -25.1288    0.0000 C   0  0
   35.9782  -26.5987    0.0000 C   0  0
   37.1682  -27.2987    0.0000 C   0  0
   38.4281  -26.5987    0.0000 C   0  0
   38.4281  -25.1288    0.0000 C   0  0
   37.1682  -24.4288    0.0000 C   0  0
   39.6181  -27.2987    0.0000 C   0  0
   40.8080  -26.5987    0.0000 C   0  0
   40.8080  -25.1288    0.0000 C   0  0
   39.6181  -24.4288    0.0000 O   0  0
   41.9280  -24.4288    0.0000 C   0  0
   43.1179  -25.1288    0.0000 C   0  0
   44.3778  -24.4288    0.0000 C   0  0
   44.3778  -23.0289    0.0000 C   0  0
   43.1879  -22.2589    0.0000 C   0  0
   41.9280  -23.0289    0.0000 C   0  0
   45.5678  -22.2589    0.0000 O   0  0
   37.1682  -28.6986    0.0000 O   0  0
   34.7883  -24.4288    0.0000 O   0  0
   41.9280  -27.2987    0.0000 O   0  0
   43.1879  -27.9986    0.0000 C   0  0  1  0  0  0
   43.1879  -29.3986    0.0000 C   0  0  1  0  0  0
   44.3778  -30.0985    0.0000 C   0  0  2  0  0  0
   45.5678  -29.3986    0.0000 C   0  0  1  0  0  0
   45.5678  -27.9986    0.0000 C   0  0  2  0  0  0
   44.3778  -27.2987    0.0000 O   0  0
   46.7577  -27.2987    0.0000 C   0  0
   47.9477  -27.9986    0.0000 O   0  0
   44.3778  -31.5685    0.0000 O   0  0
   46.7577  -30.0985    0.0000 O   0  0
   41.9979  -30.0985    0.0000 O   0  0
   41.9979  -31.5685    0.0000 C   0  0  1  0  0  0
   40.8080  -32.2684    0.0000 C   0  0  1  0  0  0
   40.8080  -33.6684    0.0000 C   0  0  2  0  0  0
   41.9979  -34.3683    0.0000 C   0  0  1  0  0  0
   43.1879  -33.6684    0.0000 C   0  0  2  0  0  0
   43.1879  -32.2684    0.0000 O   0  0
   44.3778  -34.3683    0.0000 C   0  0
   41.9979  -35.7683    0.0000 O   0  0
   39.6181  -34.3683    0.0000 O   0  0
   39.6181  -31.5685    0.0000 O   0  0
   45.5678  -25.1288    0.0000 O   0  0
   43.1879  -20.8590    0.0000 O   0  0
   45.5968  -33.6777    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 14 17  1  0
  3 18  1  0
  1 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
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 22 31  1  1
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 32 33  1  0
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 34 40  1  6
 33 41  1  1
 13 42  1  0
 15 43  1  0
 38 44  1  0
M  END
> <Source_Id>
11716

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-sophoroside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=Cc4c(O)cc(O)cc4O=C3c5cc(O)c(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40721

> <Molecular_Formula>
C27H31O17

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.15613

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   30.0300  -28.9100    0.0000 C   0  0
   30.0300  -27.5100    0.0000 C   0  0
   28.8176  -26.8100    0.0000 C   0  0
   27.6051  -27.5100    0.0000 C   0  0
   27.6051  -28.9100    0.0000 C   0  0
   28.8176  -29.6100    0.0000 C   0  0
   31.2424  -29.6100    0.0000 C   0  0
   32.4549  -28.9100    0.0000 C   0  0
   32.4549  -27.5100    0.0000 C   0  0
   31.2424  -26.8100    0.0000 O   0  0
   33.6860  -26.7990    0.0000 C   0  0
   34.8912  -27.4947    0.0000 C   0  0
   36.1035  -26.7946    0.0000 C   0  0
   36.1035  -25.3946    0.0000 C   0  0
   34.8983  -24.6989    0.0000 C   0  0
   33.6859  -25.3990    0.0000 C   0  0
   34.8985  -23.3104    0.0000 O   0  0
   37.3214  -24.6912    0.0000 O   0  0
   37.3351  -27.5054    0.0000 O   0  0
   33.6860  -29.6210    0.0000 O   0  0
   28.8176  -31.0098    0.0000 O   0  0
   26.3740  -26.7990    0.0000 O   0  0
   27.6220  -31.7002    0.0000 C   0  0  2  0  0  0
   26.4348  -31.0148    0.0000 O   0  0
   25.2224  -31.7147    0.0000 C   0  0  1  0  0  0
   25.2223  -33.1147    0.0000 C   0  0  2  0  0  0
   26.4095  -33.8002    0.0000 C   0  0  1  0  0  0
   27.6219  -33.1002    0.0000 C   0  0  1  0  0  0
   23.9912  -31.0038    0.0000 C   0  0
   26.4096  -35.2099    0.0000 O   0  0
   23.9953  -33.8232    0.0000 O   0  0
   28.8596  -33.8150    0.0000 O   0  0
   22.7903  -31.6972    0.0000 O   0  0
   34.8984  -30.3210    0.0000 C   0  0  1  0  0  0
   34.8987  -31.7096    0.0000 C   0  0  1  0  0  0
   36.1113  -32.4094    0.0000 C   0  0  2  0  0  0
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   37.3233  -30.3206    0.0000 C   0  0  2  0  0  0
   36.1107  -29.6208    0.0000 O   0  0
   38.5301  -29.6234    0.0000 C   0  0
   36.1115  -33.8100    0.0000 O   0  0
   33.7099  -32.3966    0.0000 O   0  0
   38.5262  -32.4034    0.0000 O   0  0
   39.7143  -30.3068    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
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  2 10  1  0
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  8 20  1  0
  6 21  1  0
  4 22  1  0
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 29 33  1  0
 34 20  1  6
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 36 37  1  0
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 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
M  END
> <Source_Id>
11721

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c5cc(O)c(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40722

> <Molecular_Formula>
C27H31O17

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.15613

$$$$

  SciTegic01210911002D

 56 61  0  0  1  0            999 V2000
   40.1100  -27.9300    0.0000 C   0  0
   40.1100  -26.5300    0.0000 C   0  0
   38.9200  -25.8300    0.0000 C   0  0
   37.7300  -26.5300    0.0000 C   0  0
   37.7300  -27.9300    0.0000 C   0  0
   38.9200  -28.6300    0.0000 C   0  0
   41.3700  -28.6300    0.0000 C   0  0
   42.5600  -27.9300    0.0000 C   0  0
   42.5600  -26.5300    0.0000 C   0  0
   41.3700  -25.8300    0.0000 O   0  0
   43.8200  -25.8300    0.0000 C   0  0
   45.0100  -26.5300    0.0000 C   0  0
   46.2000  -25.8300    0.0000 C   0  0
   46.2000  -24.4300    0.0000 C   0  0
   45.0100  -23.7300    0.0000 C   0  0
   43.8200  -24.4300    0.0000 C   0  0
   45.0100  -22.3300    0.0000 O   0  0
   47.4600  -23.7300    0.0000 O   0  0
   47.4600  -26.5300    0.0000 O   0  0
   43.8200  -28.6300    0.0000 O   0  0
   38.9200  -30.0300    0.0000 O   0  0
   36.4700  -25.8300    0.0000 O   0  0
   37.7300  -30.7300    0.0000 C   0  0  2  0  0  0
   36.5400  -30.0300    0.0000 O   0  0
   35.3500  -30.7300    0.0000 C   0  0  1  0  0  0
   35.3500  -32.1300    0.0000 C   0  0  2  0  0  0
   36.5400  -32.8300    0.0000 C   0  0  1  0  0  0
   37.7300  -32.1300    0.0000 C   0  0  1  0  0  0
   34.0900  -30.0300    0.0000 C   0  0
   36.5400  -34.2300    0.0000 O   0  0
   34.0900  -32.9000    0.0000 O   0  0
   38.9900  -32.8300    0.0000 O   0  0
   32.9000  -30.7300    0.0000 O   0  0
   45.0100  -29.3300    0.0000 C   0  0  1  0  0  0
   45.0100  -30.7300    0.0000 C   0  0  1  0  0  0
   46.2000  -31.4300    0.0000 C   0  0  2  0  0  0
   47.4600  -30.7300    0.0000 C   0  0  1  0  0  0
   47.4600  -29.3300    0.0000 C   0  0  2  0  0  0
   46.2000  -28.6300    0.0000 O   0  0
   48.6500  -28.6300    0.0000 C   0  0
   46.2000  -32.8300    0.0000 O   0  0
   43.8200  -31.4300    0.0000 O   0  0
   48.6500  -31.4300    0.0000 O   0  0
   49.8400  -29.3300    0.0000 O   0  0
   31.6876  -30.0300    0.0000 C   0  0
   30.4751  -30.7300    0.0000 C   0  0
   29.2627  -30.0300    0.0000 C   0  0
   28.0503  -30.7300    0.0000 C   0  0
   31.6876  -28.6302    0.0000 O   0  0
   26.8527  -30.0385    0.0000 C   0  0
   25.6402  -30.7384    0.0000 C   0  0
   25.6401  -32.1384    0.0000 C   0  0
   26.8376  -32.8299    0.0000 C   0  0
   28.0501  -32.1300    0.0000 C   0  0
   24.4163  -32.8450    0.0000 O   0  0
   24.4091  -30.0274    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  8 20  1  0
  6 21  1  0
  4 22  1  0
 23 21  1  1
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 24 25  1  0
 25 26  1  0
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 25 29  1  1
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 28 32  1  6
 29 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
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 38 39  1  0
 34 39  1  0
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 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
 33 45  1  0
 45 46  1  0
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 47 48  1  0
 45 49  2  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 48 54  1  0
 52 55  1  0
 51 56  1  0
M  END
> <Source_Id>
11722

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-glucoside 5-caffoyl-glucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6cc(O)c(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40723

> <Molecular_Formula>
C36H37O20

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.187825

$$$$

  SciTegic01210911002D

 55 60  0  0  1  0            999 V2000
   40.1100  -30.3800    0.0000 C   0  0
   40.1100  -28.9800    0.0000 C   0  0
   38.9200  -28.2800    0.0000 C   0  0
   37.7300  -28.9800    0.0000 C   0  0
   37.7300  -30.3800    0.0000 C   0  0
   38.9200  -31.0800    0.0000 C   0  0
   41.3700  -31.0800    0.0000 C   0  0
   42.5600  -30.3800    0.0000 C   0  0
   42.5600  -28.9800    0.0000 C   0  0
   41.3700  -28.2800    0.0000 O   0  0
   43.8200  -28.2800    0.0000 C   0  0
   45.0100  -28.9800    0.0000 C   0  0
   46.2000  -28.2800    0.0000 C   0  0
   46.2000  -26.8800    0.0000 C   0  0
   45.0100  -26.1800    0.0000 C   0  0
   43.8200  -26.8800    0.0000 C   0  0
   45.0100  -24.7800    0.0000 O   0  0
   47.4600  -26.1800    0.0000 O   0  0
   47.4600  -28.9800    0.0000 O   0  0
   43.8200  -31.0800    0.0000 O   0  0
   38.9200  -32.4800    0.0000 O   0  0
   36.4700  -28.2800    0.0000 O   0  0
   37.7300  -33.1800    0.0000 C   0  0  2  0  0  0
   36.5400  -32.4800    0.0000 O   0  0
   35.3500  -33.1800    0.0000 C   0  0  1  0  0  0
   35.3500  -34.5800    0.0000 C   0  0  2  0  0  0
   36.5400  -35.2800    0.0000 C   0  0  1  0  0  0
   37.7300  -34.5800    0.0000 C   0  0  1  0  0  0
   34.1600  -32.4800    0.0000 C   0  0
   36.5400  -36.6800    0.0000 O   0  0
   34.1600  -35.3500    0.0000 O   0  0
   38.9900  -35.2800    0.0000 O   0  0
   32.9700  -33.1800    0.0000 O   0  0
   45.0100  -31.7800    0.0000 C   0  0  1  0  0  0
   45.0100  -33.1800    0.0000 C   0  0  1  0  0  0
   46.2000  -33.8800    0.0000 C   0  0  2  0  0  0
   47.4600  -33.1800    0.0000 C   0  0  1  0  0  0
   47.4600  -31.7800    0.0000 C   0  0  2  0  0  0
   46.2000  -31.0800    0.0000 O   0  0
   48.6500  -31.0800    0.0000 C   0  0
   46.2000  -35.2800    0.0000 O   0  0
   43.8200  -33.8800    0.0000 O   0  0
   48.6500  -33.8800    0.0000 O   0  0
   49.8400  -31.7800    0.0000 O   0  0
   43.8200  -24.0800    0.0000 C   0  0  2  0  0  0
   43.8200  -22.6800    0.0000 O   0  0
   42.6300  -21.9800    0.0000 C   0  0  1  0  0  0
   41.3700  -22.6800    0.0000 C   0  0  2  0  0  0
   41.3700  -24.0800    0.0000 C   0  0  1  0  0  0
   42.6300  -24.7800    0.0000 C   0  0  1  0  0  0
   42.6300  -20.5800    0.0000 C   0  0
   40.1800  -24.7800    0.0000 O   0  0
   40.1800  -21.9800    0.0000 O   0  0
   42.6300  -26.1800    0.0000 O   0  0
   43.8200  -19.8800    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  8 20  1  0
  6 21  1  0
  4 22  1  0
 23 21  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 25 29  1  1
 27 30  1  1
 26 31  1  6
 28 32  1  6
 29 33  1  0
 34 20  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  6
 36 41  1  6
 35 42  1  1
 37 43  1  1
 40 44  1  0
 45 17  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 45 50  1  0
 47 51  1  1
 49 52  1  1
 48 53  1  6
 50 54  1  6
 51 55  1  0
M  END
> <Source_Id>
11723

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3,5,3'-triglucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c5cc(O)c(O)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40724

> <Molecular_Formula>
C33H41O22

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
0

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.208955

$$$$

  SciTegic01210911002D

 43 47  0  0  1  0            999 V2000
   35.9800  -28.7000    0.0000 C   0  0
   35.9800  -27.3000    0.0000 C   0  0
   34.8600  -26.6000    0.0000 C   0  0
   33.6000  -27.3000    0.0000 C   0  0
   33.6000  -28.7000    0.0000 C   0  0
   34.8600  -29.4000    0.0000 C   0  0
   37.1000  -29.4000    0.0000 C   0  0
   38.3600  -28.7000    0.0000 C   0  0
   38.3600  -27.3000    0.0000 C   0  0
   37.1000  -26.6000    0.0000 O   0  0
   34.8600  -30.8000    0.0000 O   0  0
   32.4100  -26.6000    0.0000 O   0  0
   39.5500  -26.6000    0.0000 C   0  0
   40.7400  -27.3000    0.0000 C   0  0
   42.0000  -26.6000    0.0000 C   0  0
   42.0000  -25.2000    0.0000 C   0  0
   40.8100  -24.5000    0.0000 C   0  0
   39.5500  -25.2000    0.0000 C   0  0
   43.1900  -24.5000    0.0000 O   0  0
   39.5500  -29.4000    0.0000 O   0  0
   43.1900  -27.3700    0.0000 O   0  0
   40.8100  -23.1000    0.0000 O   0  0
   40.8100  -30.1000    0.0000 C   0  0  1  0  0  0
   40.8100  -31.4300    0.0000 C   0  0  1  0  0  0
   42.0000  -32.1300    0.0000 C   0  0  2  0  0  0
   43.1900  -31.4300    0.0000 C   0  0  1  0  0  0
   43.1900  -30.1000    0.0000 C   0  0  2  0  0  0
   42.0000  -29.4000    0.0000 O   0  0
   44.4500  -32.1300    0.0000 O   0  0
   39.5500  -32.2000    0.0000 O   0  0
   44.4500  -29.4000    0.0000 C   0  0
   42.0000  -33.5300    0.0000 O   0  0
   45.6400  -30.0300    0.0000 O   0  0
   46.8300  -29.4000    0.0000 C   0  0  1  0  0  0
   48.0200  -30.0300    0.0000 C   0  0  1  0  0  0
   49.2100  -29.3300    0.0000 C   0  0  1  0  0  0
   49.2100  -27.9300    0.0000 C   0  0  2  0  0  0
   48.0200  -27.3000    0.0000 C   0  0  1  0  0  0
   46.8300  -28.0000    0.0000 O   0  0
   48.0200  -25.9000    0.0000 C   0  0
   50.4000  -27.2300    0.0000 O   0  0
   50.4000  -30.1000    0.0000 O   0  0
   48.0200  -31.4300    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 15 21  1  0
 17 22  1  0
 23 20  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  1
 24 30  1  1
 27 31  1  6
 25 32  1  6
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 34 39  1  0
 38 40  1  1
 37 41  1  6
 36 42  1  1
 35 43  1  1
M  END
> <Source_Id>
11724

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tulipanin"

> <Canonical_Smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5cc(O)c(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
40725

> <Molecular_Formula>
C27H31O16

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.161215

$$$$

  SciTegic01210911002D

 53 58  0  0  1  0            999 V2000
   23.0300  -17.6400    0.0000 C   0  0
   23.0300  -19.0400    0.0000 C   0  0
   24.2424  -19.7400    0.0000 C   0  0
   25.4549  -19.0400    0.0000 C   0  0
   25.4549  -17.6400    0.0000 C   0  0
   24.2424  -16.9400    0.0000 C   0  0
   26.6673  -19.7400    0.0000 C   0  0
   27.8797  -19.0400    0.0000 C   0  0
   27.8797  -17.6400    0.0000 C   0  0
   26.6673  -16.9400    0.0000 O   0  0
   29.0773  -16.9485    0.0000 C   0  0
   30.2656  -17.6345    0.0000 C   0  0
   31.4780  -16.9345    0.0000 C   0  0
   31.4780  -15.5345    0.0000 C   0  0
   30.2897  -14.8485    0.0000 C   0  0
   29.0773  -15.5485    0.0000 C   0  0
   29.0773  -19.7315    0.0000 O   0  0
   21.8176  -16.9400    0.0000 O   0  0
   24.2424  -21.1398    0.0000 O   0  0
   32.7044  -14.8263    0.0000 O   0  0
   30.2897  -20.4315    0.0000 C   0  0  1  0  0  0
   30.2896  -21.8399    0.0000 C   0  0  1  0  0  0
   31.5020  -22.5400    0.0000 C   0  0  2  0  0  0
   32.7145  -21.8401    0.0000 C   0  0  1  0  0  0
   32.7146  -20.4318    0.0000 C   0  0  2  0  0  0
   31.5022  -19.7317    0.0000 O   0  0
   33.9050  -19.7445    0.0000 C   0  0
   31.5018  -23.9400    0.0000 O   0  0
   33.9083  -22.5297    0.0000 O   0  0
   29.0924  -22.5310    0.0000 O   0  0
   35.0966  -20.4327    0.0000 O   0  0
   23.0132  -21.8496    0.0000 C   0  0  2  0  0  0
   21.8093  -21.1546    0.0000 O   0  0
   20.5968  -21.8546    0.0000 C   0  0  1  0  0  0
   20.5968  -23.2546    0.0000 C   0  0  2  0  0  0
   21.8008  -23.9496    0.0000 C   0  0  1  0  0  0
   23.0132  -23.2496    0.0000 C   0  0  1  0  0  0
   21.8005  -25.3397    0.0000 O   0  0
   19.3654  -21.1437    0.0000 C   0  0
   18.1732  -21.8323    0.0000 O   0  0
   19.3783  -23.9582    0.0000 O   0  0
   24.2339  -23.9546    0.0000 O   0  0
   16.9876  -21.1400    0.0000 C   0  0
   15.7751  -21.8400    0.0000 C   0  0
   14.5627  -21.1400    0.0000 C   0  0
   13.3503  -21.8400    0.0000 C   0  0
   16.9910  -19.7401    0.0000 O   0  0
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   10.9402  -21.8484    0.0000 C   0  0
   10.9401  -23.2484    0.0000 C   0  0
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    9.7163  -23.9550    0.0000 O   0  0
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  5 10  1  0
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  1 18  1  0
  3 19  1  0
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 21 17  1  6
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 23 28  1  6
 24 29  1  1
 22 30  1  1
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 51 52  2  0
 46 52  1  0
 50 53  1  0
M  END
> <Source_Id>
11758

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40726

> <Molecular_Formula>
C36H37O17

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
741.20308

$$$$

  SciTegic01210911002D

 54 59  0  0  1  0            999 V2000
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   42.0000  -27.3000    0.0000 C   0  0
   43.1900  -28.0000    0.0000 C   0  0
   44.3800  -27.3000    0.0000 C   0  0
   44.3800  -25.9000    0.0000 C   0  0
   43.1900  -25.2000    0.0000 C   0  0
   45.6400  -28.0000    0.0000 C   0  0
   46.8300  -27.3000    0.0000 C   0  0
   46.8300  -25.9000    0.0000 C   0  0
   45.6400  -25.2000    0.0000 O   0  0
   48.0200  -25.2000    0.0000 C   0  0
   49.2100  -25.9000    0.0000 C   0  0
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   48.0200  -28.0000    0.0000 O   0  0
   40.7400  -25.2000    0.0000 O   0  0
   43.1900  -29.4000    0.0000 O   0  0
   51.6600  -23.0300    0.0000 O   0  0
   49.2800  -28.7000    0.0000 C   0  0  1  0  0  0
   49.2800  -30.1000    0.0000 C   0  0  1  0  0  0
   50.4700  -30.8000    0.0000 C   0  0  2  0  0  0
   51.6600  -30.1000    0.0000 C   0  0  1  0  0  0
   51.6600  -28.7000    0.0000 C   0  0  2  0  0  0
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   52.8500  -28.0000    0.0000 C   0  0
   50.4700  -32.2000    0.0000 O   0  0
   52.9200  -30.8000    0.0000 O   0  0
   48.0900  -30.8000    0.0000 O   0  0
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   39.5500  -31.5000    0.0000 C   0  0  2  0  0  0
   40.7400  -32.2000    0.0000 C   0  0  1  0  0  0
   42.0000  -31.5000    0.0000 C   0  0  1  0  0  0
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   37.1000  -30.1000    0.0000 O   0  0
   38.2900  -32.2000    0.0000 O   0  0
   43.1900  -32.2000    0.0000 O   0  0
   35.9100  -29.4000    0.0000 C   0  0
   34.7200  -30.1000    0.0000 C   0  0
   33.5300  -29.4000    0.0000 C   0  0
   32.2700  -30.1000    0.0000 C   0  0
   35.9100  -28.0000    0.0000 O   0  0
   31.0800  -29.4000    0.0000 C   0  0
   29.8900  -30.1000    0.0000 C   0  0
   29.8900  -31.5000    0.0000 C   0  0
   31.0800  -32.2000    0.0000 C   0  0
   32.2700  -31.5000    0.0000 C   0  0
   28.6300  -32.2000    0.0000 O   0  0
   51.6911  -25.8148    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
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  1  6  1  0
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  1 18  1  0
  3 19  1  0
 14 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
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 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
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 37 42  1  6
 40 43  1  0
 43 44  1  0
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 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 13 54  1  0
M  END
> <Source_Id>
11759

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40727

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210911002D

 55 60  0  0  1  0            999 V2000
   42.0000  -25.9000    0.0000 C   0  0
   42.0000  -27.3000    0.0000 C   0  0
   43.1900  -28.0000    0.0000 C   0  0
   44.3800  -27.3000    0.0000 C   0  0
   44.3800  -25.9000    0.0000 C   0  0
   43.1900  -25.2000    0.0000 C   0  0
   45.6400  -28.0000    0.0000 C   0  0
   46.8300  -27.3000    0.0000 C   0  0
   46.8300  -25.9000    0.0000 C   0  0
   45.6400  -25.2000    0.0000 O   0  0
   48.0200  -25.2000    0.0000 C   0  0
   49.2100  -25.9000    0.0000 C   0  0
   50.4700  -25.1300    0.0000 C   0  0
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   49.2800  -23.1000    0.0000 C   0  0
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   48.0200  -28.0000    0.0000 O   0  0
   40.7400  -25.2000    0.0000 O   0  0
   43.1900  -29.4000    0.0000 O   0  0
   51.6600  -23.0300    0.0000 O   0  0
   49.2800  -28.7000    0.0000 C   0  0  1  0  0  0
   49.2800  -30.1000    0.0000 C   0  0  1  0  0  0
   50.4700  -30.8000    0.0000 C   0  0  2  0  0  0
   51.6600  -30.1000    0.0000 C   0  0  1  0  0  0
   51.6600  -28.7000    0.0000 C   0  0  2  0  0  0
   50.4700  -28.0000    0.0000 O   0  0
   52.8500  -28.0000    0.0000 C   0  0
   50.4700  -32.2000    0.0000 O   0  0
   52.9200  -30.8000    0.0000 O   0  0
   48.0900  -30.8000    0.0000 O   0  0
   54.1100  -28.7000    0.0000 O   0  0
   42.0000  -30.1000    0.0000 C   0  0  2  0  0  0
   40.7400  -29.4000    0.0000 O   0  0
   39.5500  -30.1000    0.0000 C   0  0  1  0  0  0
   39.5500  -31.5000    0.0000 C   0  0  2  0  0  0
   40.7400  -32.2000    0.0000 C   0  0  1  0  0  0
   42.0000  -31.5000    0.0000 C   0  0  1  0  0  0
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   43.1900  -32.2000    0.0000 O   0  0
   35.9100  -29.4000    0.0000 C   0  0
   34.7200  -30.1000    0.0000 C   0  0
   33.5300  -29.4000    0.0000 C   0  0
   32.2700  -30.1000    0.0000 C   0  0
   35.9100  -28.0000    0.0000 O   0  0
   31.0800  -29.4000    0.0000 C   0  0
   29.8900  -30.1000    0.0000 C   0  0
   29.8900  -31.5000    0.0000 C   0  0
   31.0800  -32.2000    0.0000 C   0  0
   32.2700  -31.5000    0.0000 C   0  0
   28.6300  -32.2000    0.0000 O   0  0
   51.6600  -25.8300    0.0000 O   0  0
   49.2659  -21.7001    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
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  8  9  1  0
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  5 10  1  0
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 12 13  1  0
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 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
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 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 36 38  1  1
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 39 40  1  0
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 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 13 54  1  0
 15 55  1  0
M  END
> <Source_Id>
11760

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6cc(O)c(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40728

> <Molecular_Formula>
C36H37O19

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.19291

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
   30.0117  -23.6700    0.0000 C   0  0
   31.2943  -24.0829    0.0000 N   0  0
   30.0117  -22.3131    0.0000 C   0  0
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   31.3006  -21.8999    0.0000 N   0  0
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   27.6745  -23.6700    0.0000 C   0  0
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   27.6745  -22.3131    0.0000 N   0  0
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   29.2100  -28.0112    0.0000 C   0  0  1  0  0  0
   31.3499  -29.0905    0.0000 O   0  0
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   28.4269  -29.1028    0.0000 O   0  0
   26.5090  -27.2280    0.0000 O   0  0
   31.7334  -20.5882    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  2  1  1
  2  6  1  0
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  3  8  1  0
  4  9  1  0
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  5 11  1  0
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  6  7  2  0
  9 12  1  0
 15 16  1  0
  7 21  1  0
M  END
> <Source_Id>
11761

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methylxanthosine"

> <Canonical_Smiles>
CN1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=O)N3

> <MMDid>
40729

> <Molecular_Formula>
C11H15N4O6

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.099161

$$$$

  SciTegic01210911002D

 67 73  0  0  1  0            999 V2000
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   23.8476  -10.2200    0.0000 C   0  0  2  0  0  0
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   22.6351  -12.3198    0.0000 O   0  0
   23.8287   -6.0309    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  1  7  1  0
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M  END
> <Source_Id>
11763

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Albireodelphin"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6cc(O)c(O)c(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40730

> <Molecular_Formula>
C42H47O25

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
0

> <O_Count>
25

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
951.24065

$$$$

  SciTegic01210911002D

 45 49  0  0  1  0            999 V2000
    9.9932  -17.1909    0.0000 C   0  0
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  1  6  1  0
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 13 14  2  0
 14 15  1  0
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 31 32  1  0
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 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 40 43  1  0
 17 44  1  0
 15 45  1  0
M  END
> <Source_Id>
11776

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5cc(O)c(O)c(O)c5)[C@@H]1O

> <MMDid>
40731

> <Molecular_Formula>
C30H27O15

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.135

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
    9.9400  -16.5200    0.0000 C   0  0
    9.9400  -15.1200    0.0000 C   0  0
    8.7500  -14.4200    0.0000 C   0  0
    7.4900  -15.1200    0.0000 C   0  0
    7.4900  -16.5200    0.0000 C   0  0
    8.7500  -17.2200    0.0000 C   0  0
   11.0600  -17.2200    0.0000 C   0  0
   12.3200  -16.5200    0.0000 C   0  0
   12.3200  -15.1200    0.0000 C   0  0
   11.0600  -14.4200    0.0000 O   0  0
    8.7500  -18.6200    0.0000 O   0  0
    6.3000  -14.4200    0.0000 O   0  0
   13.5100  -14.4200    0.0000 C   0  0
   14.7000  -15.1200    0.0000 C   0  0
   16.0300  -14.4200    0.0000 C   0  0
   16.0300  -13.0200    0.0000 C   0  0
   14.7700  -12.3200    0.0000 C   0  0
   13.5100  -13.0200    0.0000 C   0  0
   17.2200  -12.3200    0.0000 O   0  0
   13.5100  -17.2200    0.0000 O   0  0
   14.7000  -17.9200    0.0000 C   0  0  1  0  0  0
   14.7000  -19.3900    0.0000 C   0  0  1  0  0  0
   15.8900  -20.0900    0.0000 C   0  0  2  0  0  0
   17.1500  -19.3900    0.0000 C   0  0  1  0  0  0
   17.1500  -17.9200    0.0000 C   0  0  2  0  0  0
   15.8900  -17.2200    0.0000 O   0  0
   18.3400  -17.2200    0.0000 C   0  0
   15.8900  -21.4900    0.0000 O   0  0
   13.4400  -20.0900    0.0000 O   0  0
   18.3400  -20.0900    0.0000 O   0  0
   19.5300  -17.9200    0.0000 O   0  0
   20.7200  -17.2900    0.0000 C   0  0
   21.9100  -17.9900    0.0000 C   0  0
   23.1700  -17.2900    0.0000 C   0  0
   24.3600  -17.9900    0.0000 C   0  0
   20.7200  -15.8900    0.0000 O   0  0
   24.3600  -19.3900    0.0000 C   0  0
   25.5500  -20.0900    0.0000 C   0  0
   26.7400  -19.3900    0.0000 C   0  0
   26.7400  -17.9900    0.0000 C   0  0
   25.5500  -17.2900    0.0000 C   0  0
   28.0000  -20.0900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
M  END
> <Source_Id>
11777

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-(6-p-coumaroyl)glucoside"

> <Canonical_Smiles>
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)cc5)[C@H](O)[C@H]1O

> <MMDid>
40732

> <Molecular_Formula>
C30H27O12

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
579.150255

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   10.0100  -16.5200    0.0000 C   0  0
   10.0100  -15.1200    0.0000 C   0  0
    8.8200  -14.4200    0.0000 C   0  0
    7.5600  -15.1200    0.0000 C   0  0
    7.5600  -16.5200    0.0000 C   0  0
    8.8200  -17.2200    0.0000 C   0  0
   11.1300  -17.2200    0.0000 C   0  0
   12.3900  -16.5200    0.0000 C   0  0
   12.3900  -15.1200    0.0000 C   0  0
   11.1300  -14.4200    0.0000 O   0  0
    8.8200  -18.6200    0.0000 O   0  0
    6.3700  -14.4200    0.0000 O   0  0
   13.5800  -14.4200    0.0000 C   0  0
   14.7700  -15.1200    0.0000 C   0  0
   16.1000  -14.4200    0.0000 C   0  0
   16.1000  -13.0200    0.0000 C   0  0
   14.8400  -12.3200    0.0000 C   0  0
   13.5800  -13.0200    0.0000 C   0  0
   17.2900  -12.3200    0.0000 O   0  0
   13.5800  -17.2200    0.0000 O   0  0
   14.7700  -17.9200    0.0000 C   0  0  1  0  0  0
   14.7700  -19.3200    0.0000 C   0  0  1  0  0  0
   15.9600  -20.0200    0.0000 C   0  0  2  0  0  0
   17.2200  -19.3200    0.0000 C   0  0  1  0  0  0
   17.2200  -17.9200    0.0000 C   0  0  2  0  0  0
   15.9600  -17.2200    0.0000 O   0  0
   18.4100  -17.2200    0.0000 C   0  0
   15.9600  -21.4200    0.0000 O   0  0
   13.5100  -20.0200    0.0000 O   0  0
   18.4100  -20.0200    0.0000 O   0  0
   19.5300  -17.9200    0.0000 O   0  0
   20.7200  -17.2900    0.0000 C   0  0
   21.9100  -17.9900    0.0000 C   0  0
   23.1700  -17.2900    0.0000 C   0  0
   24.3600  -17.9900    0.0000 C   0  0
   20.7200  -15.8900    0.0000 O   0  0
   24.3600  -19.3200    0.0000 C   0  0
   25.5500  -20.0200    0.0000 C   0  0
   26.7400  -19.3200    0.0000 C   0  0
   26.7400  -17.9900    0.0000 C   0  0
   25.5500  -17.2900    0.0000 C   0  0
   28.0000  -20.0200    0.0000 O   0  0
   17.2985  -15.1436    0.0000 O   0  0
   27.9553  -17.2949    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 15 43  1  0
 40 44  1  0
M  END
> <Source_Id>
11778

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-(6-p-caffeoyl)glucoside"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)[C@@H]1O

> <MMDid>
40733

> <Molecular_Formula>
C30H27O14

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.140085

$$$$

  SciTegic01210911002D

 44 48  0  0  1  0            999 V2000
   10.0100  -17.2200    0.0000 C   0  0
   10.0100  -15.8200    0.0000 C   0  0
    8.8200  -15.1200    0.0000 C   0  0
    7.5600  -15.8200    0.0000 C   0  0
    7.5600  -17.2200    0.0000 C   0  0
    8.8200  -17.9200    0.0000 C   0  0
   11.1300  -17.9200    0.0000 C   0  0
   12.3900  -17.2200    0.0000 C   0  0
   12.3900  -15.8200    0.0000 C   0  0
   11.1300  -15.1200    0.0000 O   0  0
    8.8200  -19.3200    0.0000 O   0  0
    6.3700  -15.1200    0.0000 O   0  0
   13.5800  -15.1200    0.0000 C   0  0
   14.7700  -15.8200    0.0000 C   0  0
   16.1000  -15.1200    0.0000 C   0  0
   16.1000  -13.7200    0.0000 C   0  0
   14.8400  -13.0200    0.0000 C   0  0
   13.5800  -13.7200    0.0000 C   0  0
   17.2900  -13.0200    0.0000 O   0  0
   13.5800  -17.9200    0.0000 O   0  0
   14.7700  -18.6200    0.0000 C   0  0  1  0  0  0
   14.7700  -20.0900    0.0000 C   0  0  1  0  0  0
   15.9600  -20.7200    0.0000 C   0  0  2  0  0  0
   17.2200  -20.0900    0.0000 C   0  0  1  0  0  0
   17.2200  -18.6200    0.0000 C   0  0  2  0  0  0
   15.9600  -17.9200    0.0000 O   0  0
   18.4100  -17.9200    0.0000 C   0  0
   15.9600  -22.1200    0.0000 O   0  0
   13.5100  -20.7200    0.0000 O   0  0
   18.4100  -20.7200    0.0000 O   0  0
   19.6000  -18.6200    0.0000 O   0  0
   20.7200  -17.9900    0.0000 C   0  0
   21.9100  -18.6900    0.0000 C   0  0
   23.1700  -17.9900    0.0000 C   0  0
   24.3600  -18.6900    0.0000 C   0  0
   20.7200  -16.5900    0.0000 O   0  0
   24.3600  -20.0900    0.0000 C   0  0
   25.5500  -20.7200    0.0000 C   0  0
   26.7400  -20.0900    0.0000 C   0  0
   26.7400  -18.6900    0.0000 C   0  0
   25.5500  -17.9900    0.0000 C   0  0
   28.0000  -20.7200    0.0000 O   0  0
   14.8400  -11.6200    0.0000 O   0  0
   17.2900  -15.8900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  6 11  1  0
  4 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 16 19  1  0
  8 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 22 29  1  1
 24 30  1  1
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 32 36  2  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 41  1  0
 39 42  1  0
 17 43  1  0
 15 44  1  0
M  END
> <Source_Id>
11779

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delphinidin 3-(6-p-coumaroyl)glucoside"

> <Canonical_Smiles>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC3=Cc4c(O)cc(O)cc4O=C3c5cc(O)c(O)c(O)c5)[C@@H]1O

> <MMDid>
40734

> <Molecular_Formula>
C30H27O14

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
611.140085

$$$$

  SciTegic01210911002D

 54 59  0  0  1  0            999 V2000
   17.7800  -14.4900    0.0000 C   0  0
   17.7800  -15.8900    0.0000 C   0  0
   18.9700  -16.5900    0.0000 C   0  0
   20.1600  -15.8900    0.0000 C   0  0
   20.1600  -14.4900    0.0000 C   0  0
   18.9700  -13.7900    0.0000 C   0  0
   21.4200  -16.5900    0.0000 C   0  0
   22.6100  -15.8900    0.0000 C   0  0
   22.6100  -14.4900    0.0000 C   0  0
   21.4200  -13.7900    0.0000 O   0  0
   23.8000  -13.7900    0.0000 C   0  0
   24.9900  -14.4900    0.0000 C   0  0
   26.2500  -13.7200    0.0000 C   0  0
   26.2500  -12.3200    0.0000 C   0  0
   25.0600  -11.6900    0.0000 C   0  0
   23.8000  -12.3900    0.0000 C   0  0
   23.8000  -16.5900    0.0000 O   0  0
   16.5200  -13.7900    0.0000 O   0  0
   18.9700  -17.9900    0.0000 O   0  0
   27.4400  -11.6200    0.0000 O   0  0
   25.0600  -17.2900    0.0000 C   0  0  1  0  0  0
   25.0600  -18.6900    0.0000 C   0  0  1  0  0  0
   26.2500  -19.3900    0.0000 C   0  0  2  0  0  0
   27.4400  -18.6900    0.0000 C   0  0  1  0  0  0
   27.4400  -17.2900    0.0000 C   0  0  2  0  0  0
   26.2500  -16.5900    0.0000 O   0  0
   28.6300  -16.5900    0.0000 C   0  0
   26.2500  -20.7900    0.0000 O   0  0
   28.7000  -19.3900    0.0000 O   0  0
   23.8700  -19.3900    0.0000 O   0  0
   29.8900  -17.2900    0.0000 O   0  0
   17.7800  -18.6900    0.0000 C   0  0  2  0  0  0
   16.5200  -17.9900    0.0000 O   0  0
   15.3300  -18.6900    0.0000 C   0  0  1  0  0  0
   15.3300  -20.0900    0.0000 C   0  0  2  0  0  0
   16.5200  -20.7900    0.0000 C   0  0  1  0  0  0
   17.7800  -20.0900    0.0000 C   0  0  1  0  0  0
   16.5200  -22.1900    0.0000 O   0  0
   14.0700  -17.9900    0.0000 C   0  0
   12.8800  -18.6900    0.0000 O   0  0
   14.0700  -20.7900    0.0000 O   0  0
   18.9700  -20.7900    0.0000 O   0  0
   11.6900  -17.9900    0.0000 C   0  0
   10.5000  -18.6900    0.0000 C   0  0
    9.3100  -17.9900    0.0000 C   0  0
    8.0500  -18.6900    0.0000 C   0  0
   11.6900  -16.5900    0.0000 O   0  0
    6.8600  -17.9900    0.0000 C   0  0
    5.6700  -18.6900    0.0000 C   0  0
    5.6700  -20.0900    0.0000 C   0  0
    6.8600  -20.7900    0.0000 C   0  0
    8.0500  -20.0900    0.0000 C   0  0
    4.4100  -20.7900    0.0000 O   0  0
    4.4547  -17.9949    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 49 54  1  0
M  END
> <Source_Id>
11780

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pelargonidin 3-glucoside 5-caffeoylglucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40735

> <Molecular_Formula>
C36H37O18

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
757.197995

$$$$

  SciTegic01210911002D

 55 60  0  0  1  0            999 V2000
   17.7800  -14.4900    0.0000 C   0  0
   17.7800  -15.8900    0.0000 C   0  0
   18.9700  -16.5900    0.0000 C   0  0
   20.1600  -15.8900    0.0000 C   0  0
   20.1600  -14.4900    0.0000 C   0  0
   18.9700  -13.7900    0.0000 C   0  0
   21.4200  -16.5900    0.0000 C   0  0
   22.6100  -15.8900    0.0000 C   0  0
   22.6100  -14.4900    0.0000 C   0  0
   21.4200  -13.7900    0.0000 O   0  0
   23.8000  -13.7900    0.0000 C   0  0
   24.9900  -14.4900    0.0000 C   0  0
   26.2500  -13.7200    0.0000 C   0  0
   26.2500  -12.3200    0.0000 C   0  0
   25.0600  -11.6900    0.0000 C   0  0
   23.8000  -12.3900    0.0000 C   0  0
   23.8000  -16.5900    0.0000 O   0  0
   16.5200  -13.7900    0.0000 O   0  0
   18.9700  -17.9900    0.0000 O   0  0
   27.4400  -11.6200    0.0000 O   0  0
   25.0600  -17.2900    0.0000 C   0  0  1  0  0  0
   25.0600  -18.6900    0.0000 C   0  0  1  0  0  0
   26.2500  -19.3900    0.0000 C   0  0  2  0  0  0
   27.4400  -18.6900    0.0000 C   0  0  1  0  0  0
   27.4400  -17.2900    0.0000 C   0  0  2  0  0  0
   26.2500  -16.5900    0.0000 O   0  0
   28.6300  -16.5900    0.0000 C   0  0
   26.2500  -20.7900    0.0000 O   0  0
   28.7000  -19.3900    0.0000 O   0  0
   23.8700  -19.3900    0.0000 O   0  0
   29.8900  -17.2900    0.0000 O   0  0
   17.7800  -18.6900    0.0000 C   0  0  2  0  0  0
   16.5200  -17.9900    0.0000 O   0  0
   15.3300  -18.6900    0.0000 C   0  0  1  0  0  0
   15.3300  -20.0900    0.0000 C   0  0  2  0  0  0
   16.5200  -20.7900    0.0000 C   0  0  1  0  0  0
   17.7800  -20.0900    0.0000 C   0  0  1  0  0  0
   16.5200  -22.1900    0.0000 O   0  0
   14.0700  -17.9900    0.0000 C   0  0
   12.8800  -18.6900    0.0000 O   0  0
   14.0700  -20.7900    0.0000 O   0  0
   18.9700  -20.7900    0.0000 O   0  0
   11.6900  -17.9900    0.0000 C   0  0
   10.5000  -18.6900    0.0000 C   0  0
    9.3100  -17.9900    0.0000 C   0  0
    8.0500  -18.6900    0.0000 C   0  0
   11.6900  -16.5900    0.0000 O   0  0
    6.8600  -17.9900    0.0000 C   0  0
    5.6700  -18.6900    0.0000 C   0  0
    5.6700  -20.0900    0.0000 C   0  0
    6.8600  -20.7900    0.0000 C   0  0
    8.0500  -20.0900    0.0000 C   0  0
    4.4100  -20.7900    0.0000 O   0  0
   27.4400  -14.4200    0.0000 O   0  0
    4.4800  -17.9900    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 25 27  1  6
 23 28  1  6
 24 29  1  1
 22 30  1  1
 27 31  1  0
 32 19  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 37  1  0
 36 38  1  1
 34 39  1  1
 39 40  1  0
 35 41  1  6
 37 42  1  6
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  2  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 46 52  1  0
 50 53  1  0
 13 54  1  0
 49 55  1  0
M  END
> <Source_Id>
11781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin 3-glucoside 5-caffeoylglucoside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3O=C2c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
40736

> <Molecular_Formula>
C36H37O19

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.19291

$$$$

  SciTegic01210911002D

 50 54  0  0  1  0            999 V2000
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    7.5600  -17.9900    0.0000 C   0  0
    8.7500  -18.6900    0.0000 C   0  0
    9.9400  -17.9900    0.0000 C   0  0
    9.9400  -16.5900    0.0000 C   0  0
    8.7500  -15.8900    0.0000 C   0  0
   11.2000  -18.6900    0.0000 C   0  0
   12.3900  -17.9900    0.0000 C   0  0
   12.3900  -16.5900    0.0000 C   0  0
   11.2000  -15.8900    0.0000 O   0  0
   13.5800  -15.8900    0.0000 C   0  0
   14.7700  -16.5900    0.0000 C   0  0
   16.0300  -15.8200    0.0000 C   0  0
   16.0300  -14.4200    0.0000 C   0  0
   14.8400  -13.7900    0.0000 C   0  0
   13.5800  -14.4900    0.0000 C   0  0
   13.5800  -18.6900    0.0000 O   0  0
    6.3000  -15.8900    0.0000 O   0  0
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   17.2200  -13.7200    0.0000 O   0  0
   14.8400  -19.3900    0.0000 C   0  0  1  0  0  0
   14.8400  -20.7900    0.0000 C   0  0  1  0  0  0
   16.0300  -21.4900    0.0000 C   0  0  2  0  0  0
   17.2200  -20.7900    0.0000 C   0  0  1  0  0  0
   17.2200  -19.3900    0.0000 C   0  0  2  0  0  0
   16.0300  -18.6900    0.0000 O   0  0
   18.4100  -18.6900    0.0000 C   0  0
   16.0300  -22.8900    0.0000 O   0  0
   18.4800  -21.4900    0.0000 O   0  0
   13.6500  -21.4900    0.0000 O   0  0
   19.6700  -19.3900    0.0000 O   0  0
   20.8824  -18.6900    0.0000 C   0  0
   22.0949  -19.3900    0.0000 C   0  0
   23.3073  -18.6900    0.0000 C   0  0
   24.5197  -19.3900    0.0000 O   0  0
   20.8824  -17.2902    0.0000 O   0  0
   23.3073  -17.2900    0.0000 O   0  0
   13.6500  -22.8900    0.0000 C   0  0  1  0  0  0
   12.4376  -23.5900    0.0000 C   0  0  1  0  0  0
   12.4376  -24.9900    0.0000 C   0  0  2  0  0  0
   13.6500  -25.6900    0.0000 C   0  0  1  0  0  0
   14.8624  -24.9900    0.0000 C   0  0  2  0  0  0
   14.8624  -23.5900    0.0000 O   0  0
   16.0579  -25.6804    0.0000 C   0  0
   17.2453  -24.9949    0.0000 O   0  0
   16.0580  -27.0897    0.0000 O   0  0
   13.6500  -27.0900    0.0000 O   0  0
   11.2421  -25.6804    0.0000 O   0  0
   11.2421  -22.8996    0.0000 O   0  0
   17.2511  -16.5048    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
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  5 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
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 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
  1 18  1  0
  3 19  1  0
 14 20  1  0
 21 17  1  6
 21 22  1  0
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 22 30  1  1
 27 31  1  0
 31 32  1  0
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 40 48  1  6
 39 49  1  1
 13 50  1  0
M  END
> <Source_Id>
11782

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside"

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OC3=Cc4c(O)cc(O)cc4O=C3c5ccc(O)c(O)c5)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
40737

> <Molecular_Formula>
C30H31O20

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.140875

$$$$

  SciTegic01210911002D

 13 14  0  0  1  0            999 V2000
   20.2300  -10.2900    0.0000 C   0  0  2  0  0  0
   21.6300  -10.2900    0.0000 C   0  0  1  0  0  0
   22.0626   -8.9585    0.0000 O   0  0
   20.9300   -8.1356    0.0000 B   0  0
   19.7974   -8.9585    0.0000 O   0  0
   19.7974  -11.6215    0.0000 C   0  0  2  0  0  0
   20.9300  -12.4444    0.0000 C   0  0
   22.0626  -11.6215    0.0000 O   0  0
   23.0300  -10.2900    0.0000 C   0  0
   18.8300  -10.2900    0.0000 O   0  0
   18.4778  -12.0503    0.0000 O   0  0
   19.9401   -7.1457    0.0000 O   0  0
   21.9199   -7.1457    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  2  8  1  0
  2  9  1  6
  1 10  1  6
  6 11  1  6
  4 12  1  6
  4 13  1  1
M  END
> <Source_Id>
11820

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"AI-2"

> <Canonical_Smiles>
C[C@]12OC[C@H](O)[C@@]1(O)OB(O)(O)O2

> <MMDid>
40738

> <Molecular_Formula>
C5H10BO7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
192.055592

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    2.3510    0.1450    0.0000 S   0  0
    2.3510    0.9700    0.0000 S   0  0
    3.1760    0.1450    0.0000 O   0  0
    2.3510   -0.6800    0.0000 O   0  0
    1.5260    0.1450    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
M  END
> <Source_Id>
11952

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiosulfate"

> <Canonical_Smiles>
OS(=O)(=S)O

> <MMDid>
40739

> <Molecular_Formula>
H2O3S2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.944537

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
    6.8160    0.0070    0.0000 O   0  0
    6.1010    1.2440    0.0000 O   0  0
    2.5290   -0.8180    0.0000 O   0  0
    1.8140    0.4190    0.0000 O   0  0
    4.6720    0.4190    0.0000 C   0  0  1  0  0  0
    3.9580    0.0070    0.0000 C   0  0
    5.3870    0.0070    0.0000 C   0  0
    4.6720    1.2440    0.0000 C   0  0
    3.2430    0.4190    0.0000 C   0  0
    6.1010    0.4190    0.0000 C   0  0
    2.5290    0.0070    0.0000 C   0  0
  1 10  1  0
  2 10  2  0
  3 11  1  0
  4 11  2  0
  5  6  1  0
  5  7  1  0
  5  8  1  6
  6  9  1  0
  7 10  1  0
  9 11  1  0
M  END
> <Source_Id>
12139

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Methyladipic acid"

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)CC(=O)O

> <MMDid>
40740

> <Molecular_Formula>
C7H12O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.07356

$$$$

  SciTegic01210911002D

 37 37  0  0  1  0            999 V2000
    3.0970   -4.4580    0.0000 O   0  0
    6.6700    1.7290    0.0000 O   0  0
    0.9540    1.7290    0.0000 O   0  0
    1.6680   -4.4580    0.0000 O   0  0
    7.3840    0.4920    0.0000 O   0  0
    1.6680    2.9660    0.0000 O   0  0
   10.2420   -1.9840    0.0000 O   0  0
    9.5280   -0.7460    0.0000 O   0  0
    5.2410   -1.5710    0.0000 N   0  0
    1.6680   -2.8080    0.0000 N   0  0
    5.9550   -0.3340    0.0000 N   0  0
    3.0970    2.1420    0.0000 N   0  0
    8.8130   -2.8080    0.0000 N   0  0
    3.8120   -0.7460    0.0000 C   0  0
    3.8120   -1.5710    0.0000 C   0  0
    4.5260   -0.3340    0.0000 C   0  0
    3.0970   -0.3340    0.0000 C   0  0
    3.0970   -1.9840    0.0000 C   0  0
    4.5260    0.4920    0.0000 C   0  0
    5.9550   -1.9840    0.0000 C   0  0
    3.0970    0.4920    0.0000 C   0  0
    4.5260   -1.9840    0.0000 C   0  0
    5.2410   -0.7460    0.0000 C   0  0
    6.6700   -1.5710    0.0000 C   0  0
    3.0970   -2.8080    0.0000 C   0  0
    5.2410    0.9040    0.0000 C   0  0
    2.3830    0.9040    0.0000 C   0  0
    7.3840   -1.9840    0.0000 C   0  0
    2.3830   -3.2210    0.0000 C   0  0
    5.9550    0.4920    0.0000 C   0  0
    8.0980   -1.5710    0.0000 C   0  0
    2.3830    1.7290    0.0000 C   0  0
    8.8130   -1.9840    0.0000 C   0  0
    2.3830   -4.0460    0.0000 C   0  0
    6.6700    0.9040    0.0000 C   0  0
    1.6680    2.1420    0.0000 C   0  0
    9.5280   -1.5710    0.0000 C   0  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 34  2  0
  5 35  2  0
  6 36  2  0
  7 37  1  0
  8 37  2  0
  9 20  1  0
  9 22  2  0
  9 23  1  0
 10 29  1  0
 11 30  1  0
 12 32  1  0
 13 33  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 15 22  1  0
 16 19  1  0
 16 23  2  0
 17 21  1  0
 18 25  1  0
 19 26  1  0
 20 24  1  0
 21 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 32  1  0
 28 31  1  0
 29 34  1  0
 30 35  1  0
 31 33  1  0
 32 36  1  0
 33 37  1  0
M  END
> <Source_Id>
12148

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Desmosine"

> <Canonical_Smiles>
NC(CCCCN1=CC(=C(CCCC(N)C(=O)O)C(=C1)CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
40741

> <Molecular_Formula>
C24H40N5O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.28769

$$$$

  SciTegic01210911002D

 93 98  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0
    8.0460    1.5610    0.0000 P   0  0
    5.3800    2.2260    0.0000 O   0  0
   12.2650   -3.2700    0.0000 O   0  0
   12.5580   -1.4460    0.0000 O   0  0
   18.5460   -4.0840    0.0000 O   0  0
    7.3500    3.0480    0.0000 O   0  0
   11.7590    2.2750    0.0000 O   0  0
   15.5400   -3.2890    0.0000 O   0  0
    7.2800    1.2550    0.0000 O   0  0
   16.9900    4.0190    0.0000 O   0  0
   20.4860   -2.5690    0.0000 O   0  0
    6.0810    0.1320    0.0000 O   0  0
    8.8120    1.8670    0.0000 O   0  0
    7.7400    2.3270    0.0000 O   0  0
    8.3530    0.7950    0.0000 O   0  0
   14.8510   -1.8160    0.0000 N   0  0
   14.5680   -0.2720    0.0000 N   0  0
   16.8300   -1.6640    0.0000 N   0  0
   16.4720    0.2870    0.0000 N   0  0
    5.7170    5.0020    0.0000 N   0  0
    5.6650    3.6680    0.0000 N   0  0
    0.4120   -7.2940    0.0000 N   0  0
   11.4460   -2.1000    0.0000 N   0  0
   11.2690   -0.8280    0.0000 N   0  0
   17.4680   -5.0210    0.0000 N   0  0
   10.8750    1.1530    0.0000 N   0  0
   15.9440   -4.6600    0.0000 N   0  0
   18.4180    3.9780    0.0000 N   0  0
   20.2970   -3.9860    0.0000 N   0  0
   14.0500   -1.6220    0.0000 C   0  0  1  0  0  0
   13.8060   -0.5870    0.0000 C   0  0
   13.6170   -2.3240    0.0000 C   0  0  2  0  0  0
   14.9140   -2.6380    0.0000 C   0  0
   13.2710    0.0420    0.0000 C   0  0  1  0  0  0
   14.5050    0.5500    0.0000 C   0  0
   13.7040    0.7440    0.0000 C   0  0  2  0  0  0
   14.1520   -2.9530    0.0000 C   0  0  1  0  0  0
   -0.4120   -7.2940    0.0000 C   0  0
   16.7200   -2.4820    0.0000 C   0  0
   16.2390    1.0790    0.0000 C   0  0
   17.2970    0.2640    0.0000 C   0  0
   17.6410   -1.5160    0.0000 C   0  0
   13.2350   -1.4900    0.0000 C   0  0
   15.7160   -2.8330    0.0000 C   0  0
   15.4140    1.1020    0.0000 C   0  0
   17.4640   -2.8390    0.0000 C   0  0  2  0  0  0
   17.5740    1.0410    0.0000 C   0  0
   16.9200    1.5450    0.0000 C   0  0  2  0  0  0
   18.0330   -2.2410    0.0000 C   0  0  2  0  0  0
   17.7500   -0.6980    0.0000 C   0  0
   12.8700   -1.9760    0.0000 C   0  0
    4.9230    4.7780    0.0000 C   0  0
   12.9320   -2.7830    0.0000 C   0  0
    6.1760    4.3160    0.0000 C   0  0
   12.4480   -0.0210    0.0000 C   0  0
   13.0550    1.2550    0.0000 C   0  0
   13.9580   -3.7550    0.0000 C   0  0
   13.8040    1.5630    0.0000 C   0  0
   15.7570   -3.6570    0.0000 C   0  0
   17.1960   -3.6190    0.0000 C   0  0
    4.8910    3.9530    0.0000 C   0  0
   15.2030    1.9000    0.0000 C   0  0
   16.9430    2.3690    0.0000 C   0  0
   18.8510   -2.3510    0.0000 C   0  0
   17.9920   -3.4720    0.0000 C   0  0
   18.3770    0.8550    0.0000 C   0  0
   18.1490    1.6320    0.0000 C   0  0
    4.2250    5.2180    0.0000 C   0  0
   12.1940   -2.4490    0.0000 C   0  0
   12.2890    0.9480    0.0000 C   0  0
   14.5550   -4.3240    0.0000 C   0  0
   12.0920   -0.7650    0.0000 C   0  0
    5.8900    2.8740    0.0000 C   0  0  2  0  0  0
   17.6690    2.7620    0.0000 C   0  0
    4.1610    3.5690    0.0000 C   0  0
   19.1650   -3.1130    0.0000 C   0  0
   17.7370   -4.2410    0.0000 C   0  0
    3.4950    4.8330    0.0000 C   0  0
    3.4630    4.0090    0.0000 C   0  0
    6.6640    2.5890    0.0000 C   0  0
   11.6410    1.4590    0.0000 C   0  0
   15.3460   -4.0910    0.0000 C   0  0
    6.6320    1.7650    0.0000 C   0  0
   17.6920    3.5860    0.0000 C   0  0
   19.9830   -3.2230    0.0000 C   0  0
    5.8380    1.5410    0.0000 C   0  0  2  0  0  0
    2.7970    5.2730    0.0000 C   0  0
    2.7330    3.6240    0.0000 C   0  0
    5.5530    0.7660    0.0000 C   0  0
   10.2270    1.6630    0.0000 C   0  0
    9.4610    1.3570    0.0000 C   0  0
    9.3430    0.5400    0.0000 C   0  0
  2 10  1  0
  2 14  1  0
  2 15  1  0
  2 16  2  0
  3 74  1  0
  3 87  1  0
  4 70  2  0
  5 73  2  0
  6 78  2  0
  7 81  1  0
  8 82  2  0
  9 83  2  0
 10 84  1  0
 11 85  2  0
 12 86  2  0
 13 90  1  0
 14 92  1  0
 17 31  1  0
 17 34  2  0
 18 32  1  0
 18 36  1  0
 19 40  1  0
 19 43  2  0
 20 41  2  0
 20 42  1  0
 21 53  1  0
 21 55  2  0
 22 55  1  0
 22 62  1  0
 74 22  1  6
 23 39  3  0
 24 70  1  0
 25 73  1  0
 26 78  1  0
 27 82  1  0
 27 91  1  0
 28 83  1  0
 29 85  1  0
 30 86  1  0
 31 32  1  6
 31 33  1  0
 31 44  1  1
 32 35  1  0
 33 38  1  0
 33 52  1  6
 33 54  1  1
 34 38  1  0
 34 45  1  0
 35 37  1  0
 35 56  1  6
 36 37  1  0
 36 46  2  0
 37 57  1  1
 37 59  1  6
 38 58  1  1
 40 45  2  0
 40 47  1  0
 41 46  1  0
 41 49  1  0
 42 48  1  0
 42 51  2  0
 43 50  1  0
 43 51  1  0
 45 60  1  0
 46 63  1  0
 47 50  1  0
 47 61  1  6
 47 66  1  1
 48 49  1  0
 48 67  1  0
 48 68  1  0
 49 64  1  1
 50 65  1  1
 52 70  1  0
 53 62  2  0
 53 69  1  0
 56 73  1  0
 57 71  1  0
 58 72  1  0
 61 78  1  0
 62 76  1  0
 64 75  1  0
 65 77  1  0
 69 79  2  0
 71 82  1  0
 72 83  1  0
 74 81  1  0
 75 85  1  0
 76 80  2  0
 77 86  1  0
 79 80  1  0
 79 88  1  0
 80 89  1  0
 81 84  1  0
 84 87  1  0
 87 90  1  6
 91 92  1  0
 92 93  1  0
M  END
> <Source_Id>
12168

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanocobalamin"

> <Canonical_Smiles>
[Co].CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)OC6C(O)[C@
H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78.C#N

> <MMDid>
40742

> <Molecular_Formula>
C63H91CoN14O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1357.5908832

$$$$

  SciTegic01210911002D

 34 35  0  0  1  0            999 V2000
    8.2040  -10.8720    0.0000 C   0  0  2  0  0  0
    8.9190  -11.2850    0.0000 C   0  0  1  0  0  0
    7.4900  -11.2850    0.0000 O   0  0
    8.9190  -12.1100    0.0000 C   0  0  2  0  0  0
    7.4900  -12.1100    0.0000 C   0  0  2  0  0  0
    8.2040  -12.5220    0.0000 C   0  0  1  0  0  0
    8.2040  -10.0470    0.0000 C   0  0
    9.6330  -10.8720    0.0000 O   0  0
    9.6330  -12.5220    0.0000 O   0  0
    8.2040  -13.3470    0.0000 C   0  0
    6.7760  -12.5220    0.0000 C   0  0
    6.7760  -13.3470    0.0000 O   0  0
    6.0610  -12.1100    0.0000 O   0  0
    8.2040   -7.5720    0.0000 C   0  0  1  0  0  0
    8.2040   -8.3970    0.0000 C   0  0  1  0  0  0
    7.4900   -7.1600    0.0000 O   0  0
    7.4900   -8.8100    0.0000 C   0  0  2  0  0  0
    6.7760   -7.5720    0.0000 C   0  0  1  0  0  0
    6.7760   -8.3970    0.0000 C   0  0  2  0  0  0
    8.9190   -7.1600    0.0000 O   0  0
    8.9190   -8.8100    0.0000 N   0  0
    7.4900   -9.6350    0.0000 O   0  0
    6.0610   -8.8100    0.0000 O   0  0
    6.0610   -7.1600    0.0000 C   0  0
    5.3470   -7.5720    0.0000 O   0  0
    5.7590   -7.6830    0.0000 O   0  0
    4.9340   -9.1120    0.0000 O   0  0
    5.3470   -8.3970    0.0000 S   0  0
    4.6320   -7.9850    0.0000 O   0  0
    9.6330   -8.3970    0.0000 C   0  0
    9.6330   -7.5720    0.0000 O   0  0
   10.3480   -8.8100    0.0000 C   0  0
    8.9190   -6.3350    0.0000 C   0  0
    7.4900  -13.7600    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  7  1  6
  2  4  1  0
  2  8  1  6
  3  5  1  0
  4  6  1  0
  4  9  1  1
  5  6  1  0
  5 11  1  6
  6 10  1  6
  7 22  1  0
 10 34  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
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 14 20  1  1
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 15 21  1  6
 16 18  1  0
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 18 24  1  1
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 21 30  1  0
 23 28  1  0
 24 25  1  0
 26 28  2  0
 27 28  2  0
 28 29  1  0
 30 31  2  0
 30 32  1  0
M  END
> <Source_Id>
12182

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dermatan"

> <Canonical_Smiles>
CC[C@H]1[C@H](O)[C@@H](O)[C@@H](CO[C@@H]2[C@@H](NC(=O)C)[C@H](OC)O[C@H](CO)[C@@H]2OS(=O)(=O)O)O[C@H]1C(=O)O

> <MMDid>
40743

> <Molecular_Formula>
C18H31NO14S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.14653

$$$$

  SciTegic01210911002D

 32 33  0  0  1  0            999 V2000
   17.3580   -9.0270    0.0000 C   0  0  2  0  0  0
   18.0720   -9.4400    0.0000 C   0  0  2  0  0  0
   18.0720  -10.2650    0.0000 C   0  0  1  0  0  0
   17.3580  -10.6770    0.0000 O   0  0
   16.6430  -10.2650    0.0000 C   0  0  1  0  0  0
   16.6430   -9.4400    0.0000 C   0  0  1  0  0  0
   15.7010   -7.1880    0.0000 C   0  0  2  0  0  0
   15.9560   -6.4030    0.0000 C   0  0  2  0  0  0
   16.7630   -6.2320    0.0000 C   0  0  1  0  0  0
   17.3150   -6.8450    0.0000 C   0  0  2  0  0  0
   17.0600   -7.6300    0.0000 C   0  0  1  0  0  0
   16.2530   -7.8010    0.0000 O   0  0
   15.5990   -5.6330    0.0000 C   0  0
   18.0740   -6.4800    0.0000 O   0  0
   17.0180   -5.4250    0.0000 O   0  0
   14.8460   -7.0120    0.0000 C   0  0
   17.6160   -8.2370    0.0000 O   0  0
   18.6680  -10.8750    0.0000 O   0  0
   16.1320  -10.9760    0.0000 C   0  0
   15.7720   -9.5050    0.0000 O   0  0
   18.8180   -9.0100    0.0000 N   0  0
   14.3390   -6.3360    0.0000 O   0  0
   14.0690   -7.3400    0.0000 O   0  0
   19.4380   -8.4280    0.0000 C   0  0
   20.2610   -8.3160    0.0000 C   0  0
   19.0940  -11.5920    0.0000 C   0  0
   14.9090   -9.4110    0.0000 S   0  0
   19.3400   -7.5870    0.0000 O   0  0
   14.1750   -8.9960    0.0000 O   0  0
   15.1500   -8.6050    0.0000 O   0  0
   14.2980  -10.0100    0.0000 O   0  0
   15.7620  -11.7410    0.0000 O   0  0
  1  2  1  0
  1  6  1  0
  1 17  1  6
  2  3  1  0
  2 21  1  1
  3  4  1  0
  3 18  1  6
  4  5  1  0
  5  6  1  0
  5 19  1  6
  6 20  1  1
  7  8  1  0
  7 12  1  0
  7 16  1  6
  8  9  1  0
  8 13  1  1
  9 10  1  0
  9 15  1  6
 10 11  1  0
 10 14  1  1
 11 12  1  0
 11 17  1  6
 16 22  1  0
 16 23  2  0
 18 26  1  0
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 20 27  1  0
 21 24  1  0
 24 25  1  0
 24 28  2  0
 27 29  2  0
 27 30  2  0
 27 31  1  0
M  END
> <Source_Id>
12194

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chondroitin 4-sulfate"

> <Canonical_Smiles>
CO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H]([C@@H](C)[C@H](O)[C@H]2O)C(=O)O)[C@H]1NC(=O)C

> <MMDid>
40744

> <Molecular_Formula>
C16H27NO14S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.11523

$$$$

  SciTegic01210911002D

 39 40  0  0  1  0            999 V2000
   13.4370   -2.7600    0.0000 C   0  0
   13.4370   -3.5850    0.0000 C   0  0  1  0  0  0
   13.4370   -5.2350    0.0000 C   0  0  1  0  0  0
   14.1520   -4.8220    0.0000 C   0  0  1  0  0  0
   17.0100   -3.9970    0.0000 C   0  0  2  0  0  0
   14.1520   -3.9970    0.0000 C   0  0  1  0  0  0
   17.0100   -4.8220    0.0000 C   0  0  2  0  0  0
   16.2950   -3.5850    0.0000 C   0  0  1  0  0  0
   16.2950   -5.2350    0.0000 C   0  0  1  0  0  0
   16.2950   -6.0600    0.0000 C   0  0
   12.7230   -4.8220    0.0000 C   0  0  2  0  0  0
   15.5810   -3.9970    0.0000 C   0  0  2  0  0  0
   13.4370   -6.0600    0.0000 N   0  0
   14.8660   -5.2350    0.0000 O   0  0
   17.7240   -3.5850    0.0000 O   0  0
   15.5810   -6.4720    0.0000 O   0  0
   17.0100   -6.4720    0.0000 O   0  0
   13.5480   -1.5220    0.0000 O   0  0
   11.8980   -1.5220    0.0000 O   0  0
   12.7230   -0.6970    0.0000 O   0  0
   17.4220   -3.0620    0.0000 O   0  0
   16.5970   -1.6330    0.0000 O   0  0
   17.7240   -1.9350    0.0000 O   0  0
   13.3270   -7.2970    0.0000 O   0  0
   14.9770   -7.2970    0.0000 O   0  0
   14.1520   -8.1220    0.0000 O   0  0
   17.7240   -5.2350    0.0000 O   0  0
   12.0080   -5.2350    0.0000 O   0  0
   12.7230   -2.3470    0.0000 O   0  0
   12.7230   -3.9970    0.0000 O   0  0
   14.8660   -3.5850    0.0000 O   0  0
   15.5810   -4.8220    0.0000 O   0  0
   16.2950   -2.7600    0.0000 O   0  0
   14.1520   -6.4720    0.0000 O   0  0
   12.7230   -1.5220    0.0000 S   0  0
   17.0100   -2.3470    0.0000 S   0  0
   14.1520   -7.2970    0.0000 S   0  0
   11.2940   -4.8220    0.0000 C   0  0
   17.7240   -6.0600    0.0000 C   0  0
  2  1  1  1
  1 29  1  0
  2  6  1  0
  2 30  1  0
  3  4  1  0
  3 11  1  0
  3 13  1  6
  4  6  1  0
  4 14  1  1
  5  7  1  0
  5  8  1  0
  5 15  1  6
  6 31  1  6
  7  9  1  0
  7 27  1  1
  8 12  1  0
  8 33  1  1
  9 10  1  1
  9 32  1  0
 10 16  1  0
 10 17  2  0
 11 28  1  6
 11 30  1  0
 12 31  1  1
 12 32  1  0
 13 34  1  0
 18 35  1  0
 19 35  2  0
 20 35  2  0
 21 36  1  0
 22 36  2  0
 23 36  2  0
 24 37  2  0
 25 37  2  0
 26 37  1  0
 27 39  1  0
 28 38  1  0
 29 35  1  0
 33 36  1  0
 34 37  1  0
M  END
> <Source_Id>
12216

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heparan sulfate"

> <Canonical_Smiles>
CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H]([C@H](OC)[C@@H](O)[C@@H]2OS(=O)(=O)O)C(=O)O)[C@@H](O)[C@@H]1NOS(=O)(=O)O

> <MMDid>
40745

> <Molecular_Formula>
C14H25NO21S3

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.008127

$$$$

  SciTegic01210911002D

 37 37  0  0  1  0            999 V2000
    0.4180   -0.9990    0.0000 O   0  0
    3.2760   -5.9490    0.0000 O   0  0
    1.1320    0.2390    0.0000 O   0  0
    1.8460    1.4760    0.0000 O   0  0
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    1.8460   -5.9490    0.0000 O   0  0
    2.5610    2.7140    0.0000 O   0  0
    8.9910   -0.9990    0.0000 O   0  0
    4.7040   -1.8240    0.0000 N   0  0
    2.5610   -0.5860    0.0000 N   0  0
    1.8460   -4.2990    0.0000 N   0  0
    3.9900    1.8890    0.0000 N   0  0
    8.2770   -3.0610    0.0000 N   0  0
    3.9900   -2.2360    0.0000 C   0  0
    3.2760   -1.8240    0.0000 C   0  0
    3.9900   -3.0610    0.0000 C   0  0
    5.4190   -2.2360    0.0000 C   0  0
    2.5610   -2.2360    0.0000 C   0  0
    3.9900   -0.5860    0.0000 C   0  0
    6.1330   -1.8240    0.0000 C   0  0
    3.2760   -3.4740    0.0000 C   0  0
    4.7040   -0.9990    0.0000 C   0  0
    3.2760   -0.9990    0.0000 C   0  0
    3.9900    0.2390    0.0000 C   0  0
    6.8480   -2.2360    0.0000 C   0  0
    1.8460   -1.8240    0.0000 C   0  0
    3.2760   -4.2990    0.0000 C   0  0
    3.2760    0.6510    0.0000 C   0  0
    7.5620   -1.8240    0.0000 C   0  0
    1.8460   -0.9990    0.0000 C   0  0
    2.5610   -4.7110    0.0000 C   0  0
    3.2760    1.4760    0.0000 C   0  0
    8.2770   -2.2360    0.0000 C   0  0
    1.1320   -0.5860    0.0000 C   0  0
    2.5610   -5.5360    0.0000 C   0  0
    2.5610    1.8890    0.0000 C   0  0
    8.9910   -1.8240    0.0000 C   0  0
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  2 35  1  0
  3 34  2  0
  4 36  1  0
  5 37  1  0
  6 35  2  0
  7 36  2  0
  8 37  2  0
  9 14  2  0
  9 17  1  0
  9 22  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 15  1  0
 14 16  1  0
 15 18  1  0
 15 23  2  0
 16 21  1  0
 17 20  1  0
 18 26  1  0
 19 22  2  0
 19 23  1  0
 19 24  1  0
 20 25  1  0
 21 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
M  END
> <Source_Id>
12242

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Isodesmosine"

> <Canonical_Smiles>
NC(CCCCN1=C(CCCC(N)C(=O)O)C(=CC(=C1)CCC(N)C(=O)O)CCC(N)C(=O)O)C(=O)O

> <MMDid>
40746

> <Molecular_Formula>
C24H40N5O8

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
526.28769

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
    6.3990    0.0920    0.0000 O   0  0
    5.6850   -1.9710    0.0000 O   0  0
    7.1140   -1.9710    0.0000 O   0  0
    4.2560   -1.1460    0.0000 O   0  0
    7.8280    0.0920    0.0000 O   0  0
    8.5430   -1.1460    0.0000 O   0  0
    6.3990   -0.7330    0.0000 C   0  0  2  0  0  0
    5.6850   -1.1460    0.0000 C   0  0  1  0  0  0
    7.1140   -1.1460    0.0000 C   0  0  2  0  0  0
    4.9700   -0.7330    0.0000 C   0  0
    7.8280   -0.7330    0.0000 C   0  0
  7  1  1  1
  8  2  1  6
  9  3  1  6
  4 10  1  0
  5 11  1  0
  6 11  2  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
M  END
> <Source_Id>
12302

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ribonic acid"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
40747

> <Molecular_Formula>
C5H10O6

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.04774

$$$$

  SciTegic01210911002D

 13 14  0  0  1  0            999 V2000
    4.5480   -7.5310    0.0000 C   0  0
    5.3730   -7.5310    0.0000 C   0  0
    5.6280   -6.7460    0.0000 C   0  0
    4.9600   -6.2620    0.0000 C   0  0
    4.2930   -6.7460    0.0000 N   0  0
    3.5080   -6.4920    0.0000 C   0  0
    4.9600   -5.4370    0.0000 C   0  0
    5.6750   -5.0240    0.0000 C   0  0
    5.6750   -4.1990    0.0000 C   0  0
    4.9600   -3.7870    0.0000 C   0  0
    4.2460   -4.1990    0.0000 N   0  0
    4.2460   -5.0240    0.0000 C   0  0
    3.5320   -3.7870    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
M  END
> <Source_Id>
12358

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Methylnicotinium"

> <Canonical_Smiles>
CN1CCCC1C2=CN(=CC=C2)C

> <MMDid>
40748

> <Molecular_Formula>
C11H17N2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.139173

$$$$

  SciTegic01210911002D

 12 13  0  0  1  0            999 V2000
    3.8020   -7.3710    0.0000 C   0  0
    4.6270   -7.3710    0.0000 C   0  0
    4.8820   -6.5860    0.0000 C   0  0
    4.2150   -6.1010    0.0000 C   0  0
    3.5470   -6.5860    0.0000 N   0  0
    2.7630   -6.3310    0.0000 C   0  0
    4.2150   -5.2760    0.0000 C   0  0
    4.9290   -4.8640    0.0000 C   0  0
    4.9290   -4.0390    0.0000 C   0  0
    4.2150   -3.6260    0.0000 C   0  0
    3.5000   -4.0390    0.0000 N   0  0
    3.5000   -4.8640    0.0000 C   0  0
  1  2  1  0
  1  5  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
M  END
> <Source_Id>
12359

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotine imine"

> <Canonical_Smiles>
CN1=CCCC1c2cccnc2

> <MMDid>
40749

> <Molecular_Formula>
C10H13N2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.107873

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    0.8940   -0.8870    0.0000 O   0  0
   -0.7470   -0.7150    0.0000 O   0  0
   -1.4180    0.7920    0.0000 O   0  0
   -1.2680    2.2140    0.0000 O   0  0
    0.7080    1.2880    0.0000 O   0  0
    0.0370    2.7950    0.0000 O   0  0
    5.5190    2.7360    0.0000 O   0  0
    4.4800    1.6960    0.0000 N   0  0
    1.8640    0.4480    0.0000 N   0  0
    4.9640    1.0290    0.0000 C   0  0
    1.0440    0.5340    0.0000 C   0  0
    0.5590   -0.1340    0.0000 C   0  0
   -0.2620   -0.0470    0.0000 C   0  0
   -0.5970    0.7060    0.0000 C   0  0
   -0.1120    1.3740    0.0000 C   0  0
    3.6550    1.6960    0.0000 C   0  0
    3.4000    2.4810    0.0000 C   0  0
    4.0670    2.9660    0.0000 C   0  0
   -0.4480    2.1270    0.0000 C   0  0
    4.7340    2.4810    0.0000 C   0  0
    3.1700    1.0290    0.0000 C   0  0
    2.3490    1.1150    0.0000 C   0  0
    2.2000   -0.3060    0.0000 C   0  0
    3.5050    0.2750    0.0000 C   0  0
    3.0200   -0.3920    0.0000 C   0  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 19  1  0
  5 11  1  0
  5 15  1  0
  6 19  2  0
  7 20  2  0
  8 10  1  0
  8 16  1  0
  8 20  1  0
  9 11  1  0
  9 22  2  0
  9 23  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 19  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 20  1  0
 21 22  1  0
 21 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
12360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cotinineglucuronide"

> <Canonical_Smiles>
CN1C(CCC1=O)C2=CC=CN(=C2)C3OC(C(O)C(O)C3O)C(=O)O

> <MMDid>
40750

> <Molecular_Formula>
C16H21N2O7

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.134878

$$$$

  SciTegic01210911002D

  2  1  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 Cl  0  0
    1.6500    0.0000    0.0000 O   0  0
  1  2  1  0
M  END
> <Source_Id>
12372

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hypochlorite"

> <Canonical_Smiles>
OCl

> <MMDid>
40751

> <Molecular_Formula>
ClHO

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
51.97159271

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    2.3640    0.2060    0.0000 I   0  0
    2.7770    0.9210    0.0000 O   0  0
    2.7770   -0.5080    0.0000 O   0  0
    1.5390    0.2060    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
> <Source_Id>
12379

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Iodate"

> <Canonical_Smiles>
OI(O)O

> <MMDid>
40752

> <Molecular_Formula>
H3IO3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.912688

$$$$

  SciTegic01210911002D

 82 87  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0
    4.6940   -0.9820    0.0000 O   0  0
    2.7570   -1.8790    0.0000 O   0  0
    2.7570   -0.0840    0.0000 O   0  0
    1.4060   -5.1210    0.0000 O   0  0
    2.1740   -6.8010    0.0000 O   0  0
    3.5890   -6.6000    0.0000 O   0  0
   -4.2720   -7.9270    0.0000 O   0  0
    4.9020   -9.4550    0.0000 O   0  0
   -1.3300   -6.9210    0.0000 O   0  0
    4.7900  -10.8790    0.0000 O   0  0
   -2.4260   -6.0040    0.0000 O   0  0
    1.5170  -13.8060    0.0000 O   0  0
   -5.0470  -10.2630    0.0000 O   0  0
    0.3060  -14.5650    0.0000 O   0  0
   -5.6750   -8.9800    0.0000 O   0  0
    0.0600   -7.7650    0.0000 N   0  0
    1.1520   -8.8930    0.0000 N   0  0
   -1.5020   -8.9880    0.0000 N   0  0
   -0.1220  -10.4140    0.0000 N   0  0
    2.7370   -5.6400    0.0000 N   0  0
    4.4640    0.4700    0.0000 N   0  0
   -3.8940   -6.5490    0.0000 N   0  0
    4.4640    1.8050    0.0000 N   0  0
    5.9630    0.3130    0.0000 N   0  0
    6.6780    1.5500    0.0000 N   0  0
    5.9630    2.7880    0.0000 N   0  0
    0.8350   -7.4820    0.0000 C   0  0  1  0  0  0
    1.6120   -8.2080    0.0000 C   0  0
    0.8050   -6.6580    0.0000 C   0  0  2  0  0  0
    4.4640   -2.4340    0.0000 C   0  0
    2.4060   -8.4350    0.0000 C   0  0  1  0  0  0
   -0.4480   -7.1160    0.0000 C   0  0
    1.6600   -9.5420    0.0000 C   0  0
    2.4350   -9.2590    0.0000 C   0  0  2  0  0  0
    0.0120   -6.4310    0.0000 C   0  0  1  0  0  0
   -1.8640   -8.2470    0.0000 C   0  0
    0.5110  -10.9440    0.0000 C   0  0
   -0.8210  -10.8520    0.0000 C   0  0
   -2.0940   -9.5620    0.0000 C   0  0
    1.5860   -7.1400    0.0000 C   0  0
   -1.2230   -7.3990    0.0000 C   0  0
    1.2100  -10.5060    0.0000 C   0  0
   -2.6810   -8.3630    0.0000 C   0  0  2  0  0  0
   -0.6200  -11.6520    0.0000 C   0  0
    0.2030  -11.7090    0.0000 C   0  0  2  0  0  0
   -2.8230   -9.1760    0.0000 C   0  0  2  0  0  0
    4.2090   -1.6490    0.0000 C   0  0  2  0  0  0
    1.6210   -6.5330    0.0000 C   0  0
    1.1220   -5.8960    0.0000 C   0  0
   -1.7320  -10.3030    0.0000 C   0  0
    3.0550   -7.9260    0.0000 C   0  0
    3.2580   -9.3240    0.0000 C   0  0
   -0.2710   -5.6560    0.0000 C   0  0
    2.8060   -9.9960    0.0000 C   0  0
    3.4250   -1.3940    0.0000 C   0  0  2  0  0  0
   -2.8900   -7.5650    0.0000 C   0  0
   -1.7140   -6.7360    0.0000 C   0  0
    0.6410  -12.4080    0.0000 C   0  0
    1.8280  -11.0520    0.0000 C   0  0
   -3.5640   -9.5380    0.0000 C   0  0
   -3.4720   -8.1280    0.0000 C   0  0
   -1.3920  -11.9430    0.0000 C   0  0
   -0.7710  -12.4630    0.0000 C   0  0
    1.9210   -5.7650    0.0000 C   0  0
    3.6120  -10.0690    0.0000 C   0  0
   -1.0840   -5.5140    0.0000 C   0  0
    3.4250   -0.5690    0.0000 C   0  0  2  0  0  0
    2.9390   -7.1090    0.0000 C   0  0
    4.2090   -0.3140    0.0000 C   0  0  1  0  0  0
    0.2540  -13.1370    0.0000 C   0  0
   -4.2490   -9.0780    0.0000 C   0  0
   -3.6860   -7.3470    0.0000 C   0  0
    4.4350  -10.1340    0.0000 C   0  0
   -1.6130   -6.1460    0.0000 C   0  0
    0.6920  -13.8360    0.0000 C   0  0
   -4.9900   -9.4400    0.0000 C   0  0
    5.2490    0.7250    0.0000 C   0  0
    3.9790    1.1380    0.0000 C   0  0
    5.2490    1.5500    0.0000 C   0  0
    5.9630    1.9630    0.0000 C   0  0
    6.6780    0.7250    0.0000 C   0  0
  2 48  1  0
  2 70  1  0
 56  3  1  1
 68  4  1  1
  5 65  2  0
  6 69  1  0
  7 69  2  0
  8 73  2  0
  9 74  1  0
 10 75  1  0
 11 74  2  0
 12 75  2  0
 13 76  1  0
 14 77  1  0
 15 76  2  0
 16 77  2  0
 17 28  1  0
 17 33  2  0
 18 29  1  0
 18 34  1  0
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 19 40  2  0
 20 38  2  0
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 70 22  1  6
 22 78  1  0
 22 79  1  0
 23 73  1  0
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 24 80  1  0
 25 78  2  0
 25 82  1  0
 26 81  1  0
 26 82  2  0
 27 81  1  0
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 28 30  1  0
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 29 32  1  0
 30 36  1  0
 30 49  1  6
 30 50  1  1
 48 31  1  6
 32 35  1  0
 32 52  1  6
 33 36  1  0
 33 42  1  0
 34 35  1  0
 34 43  2  0
 35 53  1  1
 35 55  1  6
 36 54  1  1
 37 42  2  0
 37 44  1  0
 38 43  1  0
 38 46  1  0
 39 45  1  0
 39 51  2  0
 40 47  1  0
 40 51  1  0
 42 58  1  0
 43 60  1  0
 44 47  1  0
 44 57  1  6
 44 62  1  1
 45 46  1  0
 45 63  1  0
 45 64  1  0
 46 59  1  1
 47 61  1  1
 48 56  1  0
 49 65  1  0
 52 69  1  0
 53 66  1  0
 54 67  1  0
 56 68  1  0
 57 73  1  0
 59 71  1  0
 61 72  1  0
 66 74  1  0
 67 75  1  0
 68 70  1  0
 71 76  1  0
 72 77  1  0
 78 80  1  0
 80 81  2  0
M  END
> <Source_Id>
12385

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosyl cobyrinic acid a,c diamide"

> <Canonical_Smiles>
[Co].C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23.C\C\4=C/5\NC([C@H](CC(=O)O)[C@@]5(C)CCC(=O)O)[C@]6(C)N=C([C@@H](CCC(=O)O)[C@]6(C)CC(=O)N)\C(=C\7/N=C(\C=C\8/N=C4[C@@H](CCC(=O)O)C8(C)C)[C@@H](CCC(=
O)O)[C@]7(C)CC(=O)N)\C

> <MMDid>
40753

> <Molecular_Formula>
C55H75CoN11O15

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
11

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1188.4776142

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
   -1.3480    1.8120    0.0000 C   0  0
   -1.0930    1.0270    0.0000 N   0  0
   -1.5780    0.3600    0.0000 C   0  0
   -1.0930   -0.3080    0.0000 N   0  0
   -0.3080   -0.0530    0.0000 C   0  0
   -0.3080    0.7720    0.0000 C   0  0
    0.4060    1.1850    0.0000 C   0  0
    0.4060    2.0100    0.0000 O   0  0
    1.1210    0.7720    0.0000 N   0  0
    1.1210   -0.0530    0.0000 C   0  0
    0.4060   -0.4650    0.0000 N   0  0
    1.8350   -0.4650    0.0000 N   0  0
   -1.3480   -1.0920    0.0000 C   0  0  1  0  0  0
   -0.8630   -1.7600    0.0000 C   0  0  1  0  0  0
   -1.3480   -2.4270    0.0000 C   0  0  1  0  0  0
   -2.1320   -2.1720    0.0000 C   0  0  2  0  0  0
   -2.1320   -1.3470    0.0000 O   0  0
   -2.8000   -2.6570    0.0000 C   0  0
   -3.5540   -2.3220    0.0000 O   0  0
   -1.0930   -3.2120    0.0000 O   0  0
   -0.0380   -1.7600    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
 13  4  1  1
  5  6  2  0
  5 11  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 14 21  1  6
 15 16  1  0
 15 20  1  6
 16 17  1  0
 16 18  1  1
 18 19  1  0
M  END
> <Source_Id>
12387

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methylguanosine"

> <Canonical_Smiles>
CN1C=N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C3=C1C(=O)N=C(N)N3

> <MMDid>
40754

> <Molecular_Formula>
C11H16N5O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.115145

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
    5.3200   -0.4910    0.0000 S   0  0
    3.8050    0.3300    0.0000 O   0  0
    2.9660   -1.6340    0.0000 O   0  0
    1.7650   -0.3000    0.0000 O   0  0
    8.1780    0.3340    0.0000 O   0  0
    8.8930   -0.9040    0.0000 O   0  0
    2.6630    1.2550    0.0000 N   0  0
    1.7690    2.2470    0.0000 N   0  0
    3.8820    2.1410    0.0000 N   0  0
    7.4640   -1.7280    0.0000 N   0  0
    3.5850    3.5380    0.0000 N   0  0
    2.2260    3.9800    0.0000 N   0  0
    3.8910   -0.4910    0.0000 C   0  0
    3.1380   -0.8260    0.0000 C   0  0
    2.5860   -0.2130    0.0000 C   0  0
    2.9980    0.5010    0.0000 C   0  0
    4.6060   -0.9040    0.0000 C   0  0
    6.0350   -0.9040    0.0000 C   0  0
    3.0750    1.9690    0.0000 C   0  0
    1.8560    1.4260    0.0000 C   0  0
    6.7490   -0.4910    0.0000 C   0  0
    5.3200    0.3340    0.0000 C   0  0
    2.5230    2.5820    0.0000 C   0  0
    7.4640   -0.9040    0.0000 C   0  0
    2.7780    3.3670    0.0000 C   0  0
    8.1780   -0.4910    0.0000 C   0  0
    4.1370    2.9250    0.0000 C   0  0
  1 17  1  0
  1 18  1  0
  1 22  1  0
  2 13  1  0
  2 16  1  0
  3 14  1  0
  4 15  1  0
  5 26  1  0
  6 26  2  0
  7 16  1  0
  7 19  1  0
  7 20  1  0
  8 20  2  0
  8 23  1  0
  9 19  2  0
  9 27  1  0
 10 24  1  0
 11 25  1  0
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 12 25  1  0
 13 14  1  0
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 14 15  1  0
 15 16  1  0
 18 21  1  0
 19 23  1  0
 21 24  1  0
 23 25  2  0
 24 26  1  0
M  END
> <Source_Id>
12406

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Adenosylmethionine"

> <Canonical_Smiles>
CS(CCC(N)C(=O)O)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
40755

> <Molecular_Formula>
C15H23N6O5S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.145065

$$$$

  SciTegic01210911002D

 50 49  0  0  1  0            999 V2000
   27.0570   -6.1810    0.0000 P   0  0
   26.3240   -6.5590    0.0000 O   0  0
   27.7910   -5.8030    0.0000 O   0  0
   28.5640   -4.6020    0.0000 O   0  0
   30.6850   -5.1170    0.0000 O   0  0
   26.6800   -5.4480    0.0000 O   0  0
   27.4350   -6.9140    0.0000 O   0  0
   24.2030   -6.0440    0.0000 N   0  0
   29.9120   -6.3180    0.0000 N   0  0
   36.3540   -6.2150    0.0000 C   0  0
   35.6210   -6.5930    0.0000 C   0  0
   37.0480   -6.6620    0.0000 C   0  0
   34.9270   -6.1470    0.0000 C   0  0
   37.7820   -6.2840    0.0000 C   0  0
   34.1940   -6.5240    0.0000 C   0  0
   38.4760   -6.7300    0.0000 C   0  0
   33.5000   -6.0780    0.0000 C   0  0
   39.2090   -6.3530    0.0000 C   0  0
   32.7660   -6.4560    0.0000 C   0  0
   39.9030   -6.7990    0.0000 C   0  0
   32.3500   -0.2410    0.0000 C   0  0
   32.3100   -1.0650    0.0000 C   0  0
   33.0840    0.1370    0.0000 C   0  0
   31.5770   -1.4430    0.0000 C   0  0
   33.1230    0.9610    0.0000 C   0  0
   32.0730   -6.0090    0.0000 C   0  0
   40.6360   -6.4210    0.0000 C   0  0
   31.5370   -2.2670    0.0000 C   0  0
   33.8570    1.3380    0.0000 C   0  0
   24.8960   -6.4900    0.0000 C   0  0
   29.2180   -5.8720    0.0000 C   0  0  2  0  0  0
   30.8040   -2.6440    0.0000 C   0  0
   31.3390   -6.3870    0.0000 C   0  0
   33.8960    2.1620    0.0000 C   0  0
   41.3300   -6.8680    0.0000 C   0  0
   29.2580   -5.0480    0.0000 C   0  0  1  0  0  0
   23.7560   -6.7380    0.0000 C   0  0
   23.5090   -5.5970    0.0000 C   0  0
   24.6490   -5.3500    0.0000 C   0  0
   30.7640   -3.4680    0.0000 C   0  0
   25.6300   -6.1120    0.0000 C   0  0
   34.6300    2.5400    0.0000 C   0  0
   28.4840   -6.2500    0.0000 C   0  0
   30.6450   -5.9410    0.0000 C   0  0
   42.0640   -6.4900    0.0000 C   0  0
   29.9910   -4.6700    0.0000 C   0  0
   30.0310   -3.8460    0.0000 C   0  0
   34.6690    3.3640    0.0000 C   0  0
   42.7570   -6.9360    0.0000 C   0  0
   35.4030    3.7420    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  6  1  0
  1  7  2  0
  2 41  1  0
  3 43  1  0
 36  4  1  6
  5 44  2  0
  8 30  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 31  9  1  1
  9 44  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 26  1  0
 20 27  1  0
 21 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 28  1  0
 25 29  1  0
 26 33  1  0
 27 35  1  0
 28 32  1  0
 29 34  1  0
 30 41  1  0
 31 36  1  0
 31 43  1  0
 32 40  1  0
 33 44  1  0
 34 42  1  0
 35 45  1  0
 36 46  1  0
 40 47  1  0
 42 48  1  0
 45 49  1  0
 46 47  2  0
 48 50  1  0
M  END
> <Source_Id>
12442

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sphingomyelin SM(d18:1/18:0)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
40756

> <Molecular_Formula>
C41H84N2O6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.6067

$$$$

  SciTegic01210911002D

 14 15  0  0  1  0            999 V2000
    3.1480    0.8290    0.0000 O   0  0
    2.1090   -0.2110    0.0000 N   0  0
   -0.5060   -1.4600    0.0000 N   0  0
    2.5940   -0.8780    0.0000 C   0  0
   -1.3270   -1.3730    0.0000 C   0  0
    1.2840   -0.2110    0.0000 C   0  0
    1.0290    0.5740    0.0000 C   0  0
    1.6960    1.0590    0.0000 C   0  0
    2.3640    0.5740    0.0000 C   0  0
    0.7990   -0.8780    0.0000 C   0  0
   -0.0220   -0.7920    0.0000 C   0  0
   -0.1710   -2.2130    0.0000 C   0  0
    1.1350   -1.6320    0.0000 C   0  0
    0.6500   -2.3000    0.0000 C   0  0
  1  9  2  0
  2  4  1  0
  2  6  1  0
  2  9  1  0
  3  5  1  0
  3 11  2  0
  3 12  1  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 13  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
12445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cotinine methonium ion"

> <Canonical_Smiles>
CN1C(CCC1=O)C2=CC=CN(=C2)C

> <MMDid>
40757

> <Molecular_Formula>
C11H15N2O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.118438

$$$$

  SciTegic01210911002D

 31 32  0  0  1  0            999 V2000
    5.8370   -1.2440    0.0000 P   0  0
    7.2660   -1.2440    0.0000 P   0  0
    3.6070   -0.0110    0.0000 O   0  0
    2.7680   -1.9740    0.0000 O   0  0
    1.5670   -0.6400    0.0000 O   0  0
    5.1230   -0.8310    0.0000 O   0  0
    7.9800   -0.8310    0.0000 O   0  0
    6.5520   -1.6560    0.0000 O   0  0
    3.7700    1.4960    0.0000 O   0  0
    6.2500   -0.5290    0.0000 O   0  0
    5.4240   -1.9580    0.0000 O   0  0
    7.6780   -1.9580    0.0000 O   0  0
    6.8540   -0.5290    0.0000 O   0  0
    2.4650    0.9140    0.0000 N   0  0
   10.1240   -1.2440    0.0000 N   0  0
    2.6140    2.3360    0.0000 N   0  0
    1.4580    3.1750    0.0000 N   0  0
    2.9400   -1.1670    0.0000 C   0  0
    2.3880   -0.5540    0.0000 C   0  0
    3.6940   -0.8310    0.0000 C   0  0
    2.8000    0.1610    0.0000 C   0  0
    4.4080   -1.2440    0.0000 C   0  0
    9.4090   -0.8310    0.0000 C   0  0
    1.6440    1.0010    0.0000 C   0  0
    2.9500    1.5820    0.0000 C   0  0
   10.5360   -0.5290    0.0000 C   0  0
   10.8380   -1.6560    0.0000 C   0  0
    9.7110   -1.9580    0.0000 C   0  0
    8.6950   -1.2440    0.0000 C   0  0
    1.3090    1.7540    0.0000 C   0  0
    1.7940    2.4220    0.0000 C   0  0
  1  6  1  0
  1  8  1  0
  1 10  1  0
  1 11  2  0
  2  7  1  0
  2  8  1  0
  2 12  1  0
  2 13  2  0
  3 20  1  0
  3 21  1  0
  4 18  1  0
  5 19  1  0
  6 22  1  0
  7 29  1  0
  9 25  2  0
 14 21  1  0
 14 24  1  0
 14 25  1  0
 15 23  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 25  1  0
 16 31  2  0
 17 31  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 23 29  1  0
 24 30  2  0
 30 31  1  0
M  END
> <Source_Id>
12454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Citicoline"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N

> <MMDid>
40758

> <Molecular_Formula>
C14H27N4O11P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.11516

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    2.2330    0.0000    0.0000 Mn  0  0
    2.2330    0.8250    0.0000 O   0  0
    3.0580    0.0000    0.0000 O   0  0
    2.2330   -0.8250    0.0000 O   0  0
    1.4080    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
> <Source_Id>
12455

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Permanganate"

> <Canonical_Smiles>
O[Mn](O)(O)O

> <MMDid>
40759

> <Molecular_Formula>
H4MnO4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
1

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.9490096

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.4120    0.7140    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.4120   -0.7140    0.0000 O   0  0
   -0.8250    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Source_Id>
12466

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Phosphite"

> <Canonical_Smiles>
OP(O)O

> <MMDid>
40760

> <Molecular_Formula>
H3O3P

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
81.981982

$$$$

  SciTegic01210911002D

 91 97  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0
   13.7370   -1.4720    0.0000 P   0  0
    9.5180    3.3600    0.0000 O   0  0
    9.2250    1.5350    0.0000 O   0  0
   10.0240   -2.1860    0.0000 O   0  0
    6.2430    3.3780    0.0000 O   0  0
    3.2370    4.1730    0.0000 O   0  0
    4.7940   -3.9300    0.0000 O   0  0
    3.5600    0.9140    0.0000 O   0  0
   12.9710   -1.7780    0.0000 O   0  0
   14.5030   -1.1660    0.0000 O   0  0
   14.0430   -2.2380    0.0000 O   0  0
   13.4300   -0.7060    0.0000 O   0  0
   15.8930   -2.7850    0.0000 O   0  0
   16.2300   -0.6770    0.0000 O   0  0
   13.6930   -2.5950    0.0000 O   0  0
    6.9320    1.9050    0.0000 N   0  0
    7.2150    0.3620    0.0000 N   0  0
    4.9540    1.7530    0.0000 N   0  0
    5.3110   -0.1980    0.0000 N   0  0
   10.3370    2.1890    0.0000 N   0  0
   10.5140    0.9180    0.0000 N   0  0
   10.9080   -1.0640    0.0000 N   0  0
    5.8400    4.7490    0.0000 N   0  0
    4.3150    5.1100    0.0000 N   0  0
    3.3650   -3.8890    0.0000 N   0  0
    2.2390    0.3700    0.0000 N   0  0
   17.2280   -2.1690    0.0000 N   0  0
   18.5130   -1.8060    0.0000 N   0  0
    7.7340    1.7110    0.0000 C   0  0
    8.1660    2.4140    0.0000 C   0  0
    7.9780    0.6760    0.0000 C   0  0
    8.5120    0.0470    0.0000 C   0  0
    7.6320    3.0420    0.0000 C   0  0
    8.0800   -0.6550    0.0000 C   0  0
    6.8690    2.7280    0.0000 C   0  0
    8.9140    2.0650    0.0000 C   0  0
    7.2780   -0.4610    0.0000 C   0  0
    8.5480    1.5790    0.0000 C   0  0
    8.8520    2.8720    0.0000 C   0  0
    7.8260    3.8440    0.0000 C   0  0
    9.3350    0.1100    0.0000 C   0  0
    8.7280   -1.1660    0.0000 C   0  0
    7.9790   -1.4740    0.0000 C   0  0
    6.0670    2.9220    0.0000 C   0  0
    6.3690   -1.0130    0.0000 C   0  0
    7.2280    4.4130    0.0000 C   0  0
    9.5900    2.5380    0.0000 C   0  0
    9.4940   -0.8590    0.0000 C   0  0
    4.3190    2.9280    0.0000 C   0  0
    5.0630    2.5710    0.0000 C   0  0
    5.5440   -0.9900    0.0000 C   0  0
    9.6910    0.8540    0.0000 C   0  0
    4.8630   -1.4560    0.0000 C   0  0
    3.7500    2.3300    0.0000 C   0  0
    4.2100   -0.9520    0.0000 C   0  0
    6.0260    3.7460    0.0000 C   0  0
    6.5800   -1.8100    0.0000 C   0  0
    4.1420    1.6050    0.0000 C   0  0
    4.4870   -0.1750    0.0000 C   0  0
    4.5880    3.7080    0.0000 C   0  0
    3.7910    3.5620    0.0000 C   0  0
    4.8400   -2.2800    0.0000 C   0  0
    2.9320    2.4400    0.0000 C   0  0
   10.1420   -1.3700    0.0000 C   0  0
    6.4370    4.1800    0.0000 C   0  0
    4.0330    0.7870    0.0000 C   0  0
    3.6340   -1.5430    0.0000 C   0  0
    3.4060   -0.7660    0.0000 C   0  0
    4.1140   -2.6720    0.0000 C   0  0
    2.4290    1.7860    0.0000 C   0  0
    4.0470    4.3300    0.0000 C   0  0
   11.5560   -1.5740    0.0000 C   0  0
    4.0910   -3.4970    0.0000 C   0  0
    2.7430    1.0230    0.0000 C   0  0
   12.3220   -1.2680    0.0000 C   0  0
   12.4400   -0.4510    0.0000 C   0  0
   15.1510   -1.6760    0.0000 C   0  0
   15.9450   -1.4510    0.0000 C   0  0
   15.1190   -2.5000    0.0000 C   0  0
   16.4040   -2.1370    0.0000 C   0  0
   14.4340   -2.9590    0.0000 C   0  0
   17.6870   -2.8550    0.0000 C   0  0
   17.7380   -1.5210    0.0000 C   0  0
   18.4810   -2.6300    0.0000 C   0  0
   17.4840   -3.6540    0.0000 C   0  0
   19.0720   -3.2060    0.0000 C   0  0
   18.0760   -4.2300    0.0000 C   0  0
   18.8700   -4.0050    0.0000 C   0  0
   17.8730   -5.0290    0.0000 C   0  0
   19.4610   -4.5800    0.0000 C   0  0
  2 10  1  0
  2 11  1  0
  2 12  2  0
  2 13  1  0
  3 48  2  0
  4 53  2  0
  5 65  2  0
  6 66  2  0
  7 72  2  0
  8 74  2  0
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 89 91  1  0
M  END
> <Source_Id>
12651

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalamin"

> <Canonical_Smiles>
[Co].CC(CNC(=O)CCC1(C)C(CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N)OP(=O)(O)OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
40761

> <Molecular_Formula>
C62H90CoN13O14P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1330.5799842

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    3.1340    0.0000    0.0000 O   0  0
    2.4200    0.4120    0.0000 O   0  0
    4.5630    0.0000    0.0000 O   0  0
    3.8480    0.4120    0.0000 N   0  0
  1  2  1  0
  1  4  1  0
  3  4  2  0
M  END
> <Source_Id>
12656

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Peroxynitrite"

> <Canonical_Smiles>
OON=O

> <MMDid>
40762

> <Molecular_Formula>
HNO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
62.995644

$$$$

  SciTegic01210911002D

111122  0  0  1  0            999 V2000
   15.6780  -10.2730    0.0000 C   0  0
   15.6430   -9.3710    0.0000 C   0  0
   14.8030   -9.3200    0.0000 C   0  0
   14.4360   -9.7840    0.0000 N   0  0
   14.8800  -10.4800    0.0000 C   0  0
   13.4890  -12.4250    0.0000 C   0  0
   14.2870  -12.2180    0.0000 C   0  0
   14.3380  -11.3950    0.0000 C   0  0
   13.5700  -11.0930    0.0000 N   0  0
   13.0450  -11.7290    0.0000 C   0  0
   10.4940   -9.9560    0.0000 C   0  0
   10.6160  -10.7720    0.0000 C   0  0
   11.4290  -10.9080    0.0000 C   0  0
   11.8100  -10.1770    0.0000 N   0  0
   11.2320   -9.5880    0.0000 C   0  0
   12.0080  -11.4970    0.0000 C   0  0
   13.2620   -7.2360    0.0000 C   0  0
   12.4380   -7.2720    0.0000 C   0  0
   12.2170   -8.0670    0.0000 C   0  0
   12.9050   -8.5220    0.0000 N   0  0
   13.5510   -8.0090    0.0000 C   0  0
   14.5180   -8.4520    0.0000 C   0  0
   11.5720   -8.5800    0.0000 C   0  0
   15.7830   -9.6430    0.0000 Co  0  0
    9.7690   -9.5220    0.0000 C   0  0
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    8.3530   -8.6750    0.0000 N   0  0
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   14.6500   -7.5860    0.0000 C   0  0
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   12.0390   -6.2260    0.0000 N   0  0
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   16.5420   -6.4320    0.0000 N   0  0
   15.7520   -6.0740    0.0000 C   0  0
   15.0210   -6.4560    0.0000 O   0  0
   15.7860   -5.2500    0.0000 C   0  0
   15.0720   -4.8420    0.0000 C   0  0
   15.0570   -4.0130    0.0000 C   0  0
   15.7740   -3.6030    0.0000 N   0  0
   14.3430   -3.5960    0.0000 C   0  0
   16.4240   -9.0070    0.0000 C   0  0
   17.1560   -9.3880    0.0000 C   0  0
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   19.2800   -8.8820    0.0000 C   0  0
   20.0110   -9.2630    0.0000 C   0  0
   18.0640   -8.0450    0.0000 O   0  0
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   21.4390   -9.2010    0.0000 P   0  0
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 97101  1  0
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 99100  1  0
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100102  1  0
101104  1  0
102103  2  0
103105  1  0
103106  1  0
104105  2  0
105107  1  0
M  END
> <Source_Id>
12670

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glutathionylcobalamin"

> <Canonical_Smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N(C3(C)C(C)(CC(=O)N)C9CCC(=O)N)[Co]468(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)N%10=CN(C%11OC(CO)C(OP(=O)(O)O1)C%11O)c%12cc(C)c(C)cc%10%12)C(
C)(CC(=O)N)C7CCC(=O)N)C(C)(C)C5CCC(=O)N

> <MMDid>
40763

> <Molecular_Formula>
C72H105CoN16O20PS

> <H_Count>
105

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
16

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1635.6481422

$$$$

  SciTegic01210911002D

 92103  0  0  1  0            999 V2000
   14.4420   -9.8080    0.0000 C   0  0
   14.4060   -8.9060    0.0000 C   0  0
   13.7250   -8.6820    0.0000 C   0  0
   13.2000   -9.3190    0.0000 N   0  0
   13.6430  -10.0150    0.0000 C   0  0
   12.2520  -11.9600    0.0000 C   0  0
   13.0510  -11.7530    0.0000 C   0  0
   13.1020  -10.9300    0.0000 C   0  0
   12.3340  -10.6280    0.0000 N   0  0
   11.8090  -11.2640    0.0000 C   0  0
    9.2580   -9.4910    0.0000 C   0  0
    9.3800  -10.3070    0.0000 C   0  0
   10.1930  -10.4430    0.0000 C   0  0
   10.5740   -9.7110    0.0000 N   0  0
    9.9960   -9.1230    0.0000 C   0  0
   10.7720  -11.0320    0.0000 C   0  0
   12.0260   -6.7710    0.0000 C   0  0
   11.2020   -6.8070    0.0000 C   0  0
   10.9810   -7.6020    0.0000 C   0  0
   11.6690   -8.0570    0.0000 N   0  0
   12.3150   -7.5430    0.0000 C   0  0
   13.2820   -7.9860    0.0000 C   0  0
   10.3360   -8.1150    0.0000 C   0  0
   14.5470   -9.1780    0.0000 Co  0  0
    8.5260   -9.1100    0.0000 C   0  0
    8.4900   -8.2860    0.0000 C   0  0
    7.7580   -7.9050    0.0000 C   0  0
    7.0620   -8.3480    0.0000 N   0  0
    7.7220   -7.0810    0.0000 O   0  0
    9.1510  -11.1000    0.0000 C   0  0
    8.5830  -10.5220    0.0000 C   0  0
    8.3710  -11.3190    0.0000 C   0  0
    8.9550  -11.9020    0.0000 O   0  0
    7.5740  -11.5340    0.0000 N   0  0
   10.3710  -11.7530    0.0000 C   0  0
   11.9500  -12.7280    0.0000 C   0  0
   11.1340  -12.8490    0.0000 C   0  0
   10.8320  -13.6170    0.0000 C   0  0
   11.3450  -14.2630    0.0000 N   0  0
   10.0160  -13.7390    0.0000 O   0  0
   13.8240   -7.3640    0.0000 C   0  0
   11.0710   -5.9920    0.0000 C   0  0
   10.4370   -6.4960    0.0000 C   0  0
   13.8900  -11.1720    0.0000 C   0  0
   13.9460   -8.3670    0.0000 C   0  0
   13.8630  -11.8980    0.0000 C   0  0
   13.3480  -12.5230    0.0000 C   0  0
   14.1630  -12.6510    0.0000 C   0  0
   14.6810  -12.0090    0.0000 O   0  0
   14.4600  -13.4200    0.0000 N   0  0
   15.0790  -10.3330    0.0000 C   0  0
   15.8510  -10.0440    0.0000 C   0  0
   15.9880   -9.2300    0.0000 O   0  0
   16.4880  -10.5690    0.0000 N   0  0
   12.4810   -6.0830    0.0000 C   0  0
   13.3050   -6.1330    0.0000 C   0  0
   13.7600   -5.4450    0.0000 C   0  0
   13.3920   -4.7070    0.0000 N   0  0
   14.5840   -5.4950    0.0000 O   0  0
   15.1880   -8.5410    0.0000 C   0  0
   15.9200   -8.9220    0.0000 C   0  0
   16.6160   -8.4790    0.0000 C   0  0
   17.3480   -8.8600    0.0000 N   0  0
   18.0430   -8.4170    0.0000 C   0  0
   18.7750   -8.7980    0.0000 C   0  0
   16.5800   -7.6550    0.0000 O   0  0
   18.5550   -9.5930    0.0000 C   0  0
   19.4710   -8.3540    0.0000 O   0  0
   20.2030   -8.7350    0.0000 P   0  0
   19.7010   -9.3900    0.0000 O   0  0
   20.7600   -9.3440    0.0000 O   0  0
   20.8990   -8.2920    0.0000 O   0  0
   21.6300   -8.6730    0.0000 C   0  0
   22.3690   -8.3050    0.0000 C   0  0
   21.7520   -9.4890    0.0000 C   0  0
   22.5660   -9.6250    0.0000 O   0  0
   22.9470   -8.8930    0.0000 C   0  0
   21.1640  -10.0670    0.0000 C   0  0
   21.3700  -10.8660    0.0000 O   0  0
   22.5050   -7.4910    0.0000 O   0  0
   23.7630   -8.7710    0.0000 N   0  0
   24.1440   -8.0400    0.0000 C   0  0
   24.9580   -8.1760    0.0000 N   0  0
   25.0800   -8.9920    0.0000 C   0  0
   24.3410   -9.3600    0.0000 C   0  0
   25.7670   -9.4470    0.0000 C   0  0
   25.7170  -10.2700    0.0000 C   0  0
   24.2910  -10.1830    0.0000 C   0  0
   24.9790  -10.6390    0.0000 C   0  0
   26.4050  -10.7260    0.0000 C   0  0
   24.9280  -11.4620    0.0000 C   0  0
   15.3590   -9.0330    0.0000 C   0  0
  1  2  1  0
  1  5  1  0
  1 51  1  0
  2  3  1  0
  2 45  1  0
  2 60  1  0
  3  4  1  0
  3 22  2  0
  4  5  1  0
  4 24  1  0
  5  8  1  0
  6  7  1  0
  6 10  1  0
  6 36  1  0
  7  8  1  0
  7 46  1  0
  7 47  1  0
  8  9  1  0
  8 44  1  0
  9 10  2  0
  9 24  1  0
 10 16  1  0
 11 12  1  0
 11 15  1  0
 11 25  1  0
 12 13  1  0
 12 30  1  0
 12 31  1  0
 13 14  1  0
 13 16  2  0
 14 15  2  0
 14 24  1  0
 15 23  1  0
 16 35  1  0
 17 18  1  0
 17 21  1  0
 17 55  1  0
 18 19  1  0
 18 42  1  0
 18 43  1  0
 19 20  1  0
 19 23  2  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 41  1  0
 24 83  1  0
 24 92  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 66  2  0
 63 64  1  0
 64 65  1  0
 65 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 69 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 74 77  1  0
 74 80  1  0
 75 76  1  0
 75 78  1  0
 76 77  1  0
 77 81  1  0
 78 79  1  0
 81 82  1  0
 81 85  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 85 88  1  0
 86 87  2  0
 87 89  1  0
 87 90  1  0
 88 89  2  0
 89 91  1  0
M  END
> <Source_Id>
12703

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methylcobalamin"

> <Canonical_Smiles>
CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N(C3(C)C(C)(CC(=O)N)C9CCC(=O)N)[Co]468(C)N%10=CN(C%11OC(CO)C(OP(=O)(O)O1)C%11O)c%12cc(C)c(C)cc%10%12)C(C)(CC(=O)N)C7CCC(=O)N)C(C)(C)C5CCC(
=O)N

> <MMDid>
40764

> <Molecular_Formula>
C63H92CoN13O14P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1344.5956342

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    1.9520   -0.5080    0.0000 O   0  0
    1.9520    0.9210    0.0000 O   0  0
    3.1890    0.2060    0.0000 O   0  0
    2.3640    0.2060    0.0000 N   0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
M  END
> <Source_Id>
12832

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nitrate"

> <Canonical_Smiles>
ON(=O)O

> <MMDid>
40765

> <Molecular_Formula>
H2NO3

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
64.003469

$$$$

  SciTegic01210911002D

 92103  0  0  1  0            999 V2000
    9.7830  -14.7980    0.0000 Co  0  0
    6.4700  -14.4310    0.0000 N   0  0
    7.9000  -13.7860    0.0000 N   0  0
    7.0910  -16.3150    0.0000 N   0  0
    8.9000  -15.5000    0.0000 N   0  0
   18.0990  -14.3400    0.0000 N   0  0
    6.4660  -13.6060    0.0000 C   0  0  1  0  0  0
    5.6860  -14.6890    0.0000 C   0  0
    7.4120  -13.1210    0.0000 C   0  0
    8.6840  -13.5270    0.0000 C   0  0
    6.2710  -16.4050    0.0000 C   0  0
    7.4300  -17.0670    0.0000 C   0  0
    9.6130  -15.0840    0.0000 C   0  0
    9.0750  -16.3060    0.0000 C   0  0
   17.4770  -14.8290    0.0000 C   0  0
   18.0150  -13.6070    0.0000 C   0  0
    5.6800  -13.3540    0.0000 C   0  0  2  0  0  0
    6.3980  -12.7840    0.0000 C   0  0
    5.1980  -14.0240    0.0000 C   0  0  2  0  0  0
    5.6900  -15.5140    0.0000 C   0  0
    7.8940  -12.4510    0.0000 C   0  0  1  0  0  0
    8.6800  -12.7020    0.0000 C   0  0  1  0  0  0
    9.4380  -14.2780    0.0000 C   0  0
    6.1030  -17.2120    0.0000 C   0  0  2  0  0  0
    6.8200  -17.6220    0.0000 C   0  0  2  0  0  0
    8.2500  -16.9770    0.0000 C   0  0
   10.2280  -15.6330    0.0000 C   0  0  2  0  0  0
    9.8960  -16.3880    0.0000 C   0  0
   16.8620  -14.2790    0.0000 C   0  0
   18.2610  -14.5700    0.0000 C   0  0
   17.2850  -13.5970    0.0000 N   0  0
    6.0120  -12.5990    0.0000 C   0  0
    4.9640  -12.9450    0.0000 C   0  0
    4.3730  -14.0280    0.0000 C   0  0
    4.9000  -15.7510    0.0000 C   0  0
    7.6360  -11.6680    0.0000 C   0  0
    9.3450  -12.2140    0.0000 C   0  0
    8.5470  -11.8880    0.0000 C   0  0
   10.1610  -13.8810    0.0000 C   0  0
    5.3180  -16.9610    0.0000 C   0  0
    5.7710  -17.9680    0.0000 C   0  0
    6.9100  -18.4420    0.0000 C   0  0
   11.0340  -15.4580    0.0000 C   0  0
    9.7280  -17.1960    0.0000 C   0  0
   10.6820  -16.6400    0.0000 C   0  0
   17.0300  -13.4720    0.0000 C   0  0
   18.4290  -13.7620    0.0000 C   0  0
   16.7780  -12.8120    0.0000 C   0  0  2  0  0  0
    5.5240  -11.9340    0.0000 C   0  0
    3.9570  -13.3150    0.0000 C   0  0
    6.8280  -11.5000    0.0000 C   0  0
   10.1000  -12.5460    0.0000 C   0  0
    4.7070  -17.5160    0.0000 C   0  0
    6.2450  -18.9300    0.0000 C   0  0
   11.5890  -16.0680    0.0000 C   0  0
   17.8130  -13.2130    0.0000 C   0  0
   19.2120  -13.5040    0.0000 C   0  0
   15.9570  -12.7290    0.0000 C   0  0  1  0  0  0
   17.1100  -12.0560    0.0000 O   0  0
    4.7040  -12.0240    0.0000 N   0  0
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    3.1320  -13.3190    0.0000 C   0  0
    6.2790  -12.1150    0.0000 N   0  0
    6.5690  -10.7160    0.0000 O   0  0
   10.7660  -12.0580    0.0000 C   0  0
    4.8820  -18.3220    0.0000 N   0  0
    3.9210  -17.2650    0.0000 O   0  0
    6.3350  -19.7500    0.0000 C   0  0
   12.3960  -15.8930    0.0000 C   0  0
   17.9810  -12.4050    0.0000 C   0  0
   15.7820  -11.9230    0.0000 C   0  0  1  0  0  0
   15.4080  -13.3450    0.0000 O   0  0
   16.4940  -11.5070    0.0000 C   0  0  1  0  0  0
    2.7230  -14.0350    0.0000 N   0  0
    2.7170  -12.6060    0.0000 O   0  0
   11.5210  -12.3910    0.0000 N   0  0
   10.6760  -11.2380    0.0000 O   0  0
    7.0900  -20.0820    0.0000 N   0  0
    5.6690  -20.2380    0.0000 O   0  0
   12.6470  -15.1070    0.0000 N   0  0
   12.9500  -16.5040    0.0000 O   0  0
   15.0270  -11.5910    0.0000 O   0  0
   16.5770  -10.6860    0.0000 C   0  0
   12.1860  -11.9030    0.0000 C   0  0
   14.3620  -12.0790    0.0000 P   0  0
   15.9070  -10.2040    0.0000 O   0  0
   12.9410  -12.2350    0.0000 C   0  0  2  0  0  0
   13.6060  -11.7470    0.0000 O   0  0
   14.4730  -11.2610    0.0000 O   0  0
   14.0760  -11.3050    0.0000 O   0  0
   13.0310  -13.0550    0.0000 C   0  0
   10.3950  -15.3490    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  1 92  1  0
  2  7  1  0
  2  8  2  0
  3  9  1  0
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  5 14  1  0
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 87 91  1  6
M  END
> <Source_Id>
12916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Aquacobalamin"

> <Canonical_Smiles>
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co]468(O)N%10=CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)(O)O1)[C@H]%11O)c%12cc(C)c(C)cc%1
0%12)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
40766

> <Molecular_Formula>
C62H90CoN13O15P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1346.5748992

$$$$

  SciTegic01210911002D

 44 47  0  0  1  0            999 V2000
   16.5840   -3.7680    0.0000 P   0  0
   15.1550   -3.7680    0.0000 P   0  0
   18.0130   -3.7680    0.0000 P   0  0
    5.7920   -7.5140    0.0000 P   0  0
   15.8690   -4.1810    0.0000 O   0  0
   17.2980   -3.3560    0.0000 O   0  0
    6.5990   -7.3420    0.0000 O   0  0
   14.4400   -3.3560    0.0000 O   0  0
   16.9960   -4.4830    0.0000 O   0  0
   15.5670   -3.0540    0.0000 O   0  0
   18.4250   -3.0540    0.0000 O   0  0
   18.7270   -4.1810    0.0000 O   0  0
    5.9630   -8.3200    0.0000 O   0  0
    4.9850   -7.6850    0.0000 O   0  0
    9.7420   -6.8610    0.0000 O   0  0
   11.7820   -1.6100    0.0000 O   0  0
    8.1870   -7.7580    0.0000 O   0  0
   13.5380   -1.9830    0.0000 O   0  0
    7.9960   -5.6320    0.0000 O   0  0
   12.2580   -3.6920    0.0000 O   0  0
   16.1710   -3.0540    0.0000 O   0  0
   14.7420   -4.4830    0.0000 O   0  0
   17.6000   -4.4830    0.0000 O   0  0
    5.6200   -6.7060    0.0000 O   0  0
    8.3070   -4.1490    0.0000 N   0  0
    9.3690   -5.1050    0.0000 N   0  0
   10.8850   -3.1650    0.0000 N   0  0
   10.7280   -4.6640    0.0000 N   0  0
    9.5790   -2.8870    0.0000 N   0  0
    6.8540   -6.5570    0.0000 C   0  0
   13.7260   -3.7680    0.0000 C   0  0
    8.8160   -5.7180    0.0000 C   0  0
   11.7060   -3.0780    0.0000 C   0  0
    7.6600   -6.3860    0.0000 C   0  0
   13.0110   -3.3560    0.0000 C   0  0
    8.9880   -6.5250    0.0000 C   0  0
   12.1180   -2.3640    0.0000 C   0  0
    8.2740   -6.9380    0.0000 C   0  0
   12.9250   -2.5360    0.0000 C   0  0
    9.1140   -4.3210    0.0000 C   0  0
   10.4730   -3.8790    0.0000 C   0  0
    9.6660   -3.7080    0.0000 C   0  0
   10.1760   -5.2770    0.0000 C   0  0
   10.3330   -2.5520    0.0000 C   0  0
  1  5  1  0
  1  6  1  0
  1  9  1  0
  1 21  2  0
  2  5  1  0
  2  8  1  0
  2 10  1  0
  2 22  2  0
  3  6  1  0
  3 11  1  0
  3 12  1  0
  3 23  2  0
  4  7  1  0
  4 13  1  0
  4 14  1  0
  4 24  2  0
  7 30  1  0
  8 31  1  0
 15 36  1  0
 16 37  1  0
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 18 39  1  0
 19 32  1  0
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 20 33  1  0
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 25 40  1  0
 26 32  1  0
 26 40  1  0
 26 43  2  0
 27 33  1  0
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 27 44  1  0
 28 41  2  0
 28 43  1  0
 29 42  1  0
 29 44  2  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 38  1  0
 37 39  1  0
 40 42  2  0
 41 42  1  0
M  END
> <Source_Id>
12937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Phosphoribosyl-ATP"

> <Canonical_Smiles>
NC1=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=NC=N1C4OC(COP(=O)(O)O)C(O)C4O

> <MMDid>
40767

> <Molecular_Formula>
C15H26N5O20P4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
720.012168

$$$$

  SciTegic01210911002D

 61 63  0  0  1  0            999 V2000
    8.7040  -13.2850    0.0000 N   0  0
    9.5280  -13.2510    0.0000 C   0  0  1  0  0  0
    9.9850  -12.5650    0.0000 C   0  0  1  0  0  0
   10.0400  -13.8990    0.0000 O   0  0
   10.7800  -12.7880    0.0000 C   0  0  1  0  0  0
   10.8130  -13.6120    0.0000 C   0  0  1  0  0  0
   11.5000  -14.0690    0.0000 C   0  0
   12.2390  -13.7040    0.0000 O   0  0
   11.4270  -12.2760    0.0000 O   0  0
   12.1940  -12.5810    0.0000 P   0  0
   12.4980  -11.8140    0.0000 O   0  0
   11.8890  -13.3470    0.0000 O   0  0
   12.9600  -12.8850    0.0000 O   0  0
    7.4180  -12.9240    0.0000 C   0  0
    8.1920  -12.6380    0.0000 C   0  0
    6.7830  -12.3980    0.0000 C   0  0
    8.3300  -11.8240    0.0000 N   0  0
    6.9220  -11.5840    0.0000 N   0  0
    7.6960  -11.2980    0.0000 C   0  0
    8.2460  -13.9720    0.0000 C   0  0
    7.4520  -13.7490    0.0000 N   0  0
    6.0100  -12.6840    0.0000 N   0  0
    9.6990  -11.7910    0.0000 O   0  0
   13.6120  -14.6180    0.0000 O   0  0
   13.3830  -13.4740    0.0000 O   0  0
   12.4680  -14.8480    0.0000 O   0  0
   12.9260  -14.1610    0.0000 P   0  0
   14.7180  -14.9920    0.0000 O   0  0
   13.9860  -13.5130    0.0000 O   0  0
   15.0910  -13.8860    0.0000 O   0  0
   14.3520  -14.2520    0.0000 P   0  0
   15.7780  -14.3440    0.0000 C   0  0
   16.5170  -13.9780    0.0000 C   0  0
   16.1510  -13.2380    0.0000 C   0  0
   16.8830  -14.7170    0.0000 C   0  0
   17.2570  -13.6120    0.0000 C   0  0  2  0  0  0
   17.8900  -14.8930    0.0000 O   0  0
   17.9430  -14.0690    0.0000 C   0  0
   17.3090  -12.7890    0.0000 O   0  0
   18.6830  -13.7040    0.0000 N   0  0
   19.3690  -14.1610    0.0000 C   0  0
   20.1090  -13.7950    0.0000 C   0  0
   20.7950  -14.2520    0.0000 C   0  0
   21.5350  -13.8860    0.0000 N   0  0
   20.7420  -15.0760    0.0000 O   0  0
   22.2210  -14.3440    0.0000 C   0  0
   22.9610  -13.9780    0.0000 C   0  0
   23.6470  -14.4350    0.0000 S   0  0
   24.4400  -13.2460    0.0000 O   0  0
   24.3870  -14.0690    0.0000 C   0  0
   25.0730  -14.5270    0.0000 C   0  0
   25.8130  -14.1610    0.0000 C   0  0
   26.4990  -14.6180    0.0000 C   0  0
   27.2390  -14.2520    0.0000 C   0  0
   27.9250  -14.7100    0.0000 C   0  0
   28.6650  -14.3440    0.0000 C   0  0
   29.3510  -14.8010    0.0000 C   0  0
   30.0910  -14.4350    0.0000 C   0  0
   30.7770  -14.8930    0.0000 C   0  0
   31.5170  -14.5270    0.0000 C   0  0
   32.2030  -14.9840    0.0000 C   0  0
  2  1  1  1
  1 15  1  0
  1 20  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 23  1  6
  4  6  1  0
  5  6  1  0
  5  9  1  6
  6  7  1  1
  7  8  1  0
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  9 10  1  0
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 10 12  1  0
 10 13  1  0
 14 15  2  0
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 15 17  1  0
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 16 22  1  0
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 24 27  1  0
 24 31  1  0
 25 27  2  0
 26 27  1  0
 28 31  2  0
 29 31  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 38  1  0
 36 39  1  1
 37 38  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 50  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
M  END
> <Source_Id>
12941

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2E)-Dodecenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
40768

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210911002D

 27 26  0  0  1  0            999 V2000
   30.4230  -15.0740    0.0000 P   0  0
   29.7080  -14.6610    0.0000 O   0  0
   31.1370  -15.4860    0.0000 O   0  0
   33.9950  -15.4860    0.0000 O   0  0
   30.0100  -15.7880    0.0000 O   0  0
   30.8350  -14.3590    0.0000 O   0  0
   32.5660  -16.3110    0.0000 O   0  0
   34.7100  -14.2490    0.0000 O   0  0
   27.5650  -15.0740    0.0000 N   0  0
   28.2800  -14.6610    0.0000 C   0  0
   27.1520  -14.3590    0.0000 C   0  0
   26.8500  -15.4860    0.0000 C   0  0
   27.9780  -15.7880    0.0000 C   0  0
   28.9940  -15.0740    0.0000 C   0  0
   37.5680  -15.0740    0.0000 C   0  0
   38.2820  -15.4860    0.0000 C   0  0
   36.8530  -15.4860    0.0000 C   0  0
   38.9960  -15.0740    0.0000 C   0  0
   36.1390  -15.0740    0.0000 C   0  0
   39.7110  -15.4860    0.0000 C   0  0
   35.4240  -15.4860    0.0000 C   0  0
   40.4260  -15.0740    0.0000 C   0  0
   41.1400  -15.4860    0.0000 C   0  0
   34.7100  -15.0740    0.0000 C   0  0
   32.5660  -15.4860    0.0000 C   0  0  1  0  0  0
   31.8520  -15.0740    0.0000 C   0  0
   33.2810  -15.0740    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  5  1  0
  1  6  2  0
  2 14  1  0
  3 26  1  0
  4 24  1  0
  4 27  1  0
 25  7  1  1
  8 24  2  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 25 26  1  0
 25 27  1  0
M  END
> <Source_Id>
12943

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LysoPC(10:0)"

> <Canonical_Smiles>
CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40769

> <Molecular_Formula>
C18H39NO7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.246416

$$$$

  SciTegic01210911002D

 65 67  0  0  1  0            999 V2000
   26.5720  -11.9550    0.0000 O   0  0
   26.6240  -11.1320    0.0000 C   0  0
   25.9380  -10.6750    0.0000 C   0  0
   25.1980  -11.0410    0.0000 C   0  0
   24.5120  -10.5830    0.0000 C   0  0
   23.7720  -10.9490    0.0000 C   0  0
   23.0860  -10.4920    0.0000 C   0  0
   22.3460  -10.8580    0.0000 C   0  0
   21.6600  -10.4000    0.0000 C   0  0
   20.9200  -10.7660    0.0000 C   0  0
   20.2340  -10.3090    0.0000 C   0  0
   19.4940  -10.6750    0.0000 C   0  0
   18.8080  -10.2170    0.0000 C   0  0
   18.0680  -10.5830    0.0000 C   0  0
   17.3820  -10.1260    0.0000 C   0  0
   16.6420  -10.4920    0.0000 C   0  0
   15.9560  -10.0340    0.0000 C   0  0
   42.3080  -11.9160    0.0000 N   0  0
   41.4830  -11.9500    0.0000 C   0  0  1  0  0  0
   41.0260  -12.6370    0.0000 C   0  0  1  0  0  0
   40.9720  -11.3030    0.0000 O   0  0
   40.2320  -12.4140    0.0000 C   0  0  1  0  0  0
   40.1980  -11.5890    0.0000 C   0  0  1  0  0  0
   39.5110  -11.1320    0.0000 C   0  0
   38.7720  -11.4980    0.0000 O   0  0
   39.5840  -12.9250    0.0000 O   0  0
   38.8180  -12.6210    0.0000 P   0  0
   38.5130  -13.3880    0.0000 O   0  0
   39.1220  -11.8540    0.0000 O   0  0
   38.0510  -12.3160    0.0000 O   0  0
   43.5930  -12.2770    0.0000 C   0  0
   42.8190  -12.5640    0.0000 C   0  0
   44.2280  -12.8040    0.0000 C   0  0
   42.6810  -13.3770    0.0000 N   0  0
   44.0890  -13.6170    0.0000 N   0  0
   43.3160  -13.9040    0.0000 C   0  0
   42.7650  -11.2300    0.0000 C   0  0
   43.5590  -11.4530    0.0000 N   0  0
   45.0020  -12.5170    0.0000 N   0  0
   41.3120  -13.4100    0.0000 O   0  0
   37.3990  -10.5830    0.0000 O   0  0
   38.5430  -10.3540    0.0000 O   0  0
   37.6280  -11.7270    0.0000 O   0  0
   38.0850  -11.0410    0.0000 P   0  0
   37.0250  -11.6880    0.0000 O   0  0
   36.2940  -10.2100    0.0000 O   0  0
   35.9200  -11.3150    0.0000 O   0  0
   36.6590  -10.9490    0.0000 P   0  0
   35.2330  -10.8580    0.0000 C   0  0
   34.4940  -11.2240    0.0000 C   0  0
   34.1280  -10.4840    0.0000 C   0  0
   34.8600  -11.9630    0.0000 C   0  0
   33.7550  -11.5890    0.0000 C   0  0  2  0  0  0
   33.1210  -10.3090    0.0000 O   0  0
   33.0680  -11.1320    0.0000 C   0  0
   33.7020  -12.4130    0.0000 O   0  0
   32.3290  -11.4980    0.0000 N   0  0
   31.6420  -11.0410    0.0000 C   0  0
   30.9030  -11.4060    0.0000 C   0  0
   30.2160  -10.9490    0.0000 C   0  0
   29.4770  -11.3150    0.0000 N   0  0
   30.2690  -10.1260    0.0000 O   0  0
   28.7900  -10.8580    0.0000 C   0  0
   28.0500  -11.2240    0.0000 C   0  0
   27.3640  -10.7660    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  2 65  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  1
 18 32  1  0
 18 37  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 20 40  1  6
 21 23  1  0
 22 23  1  0
 22 26  1  6
 23 24  1  1
 24 25  1  0
 25 44  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 32  2  0
 31 33  1  0
 31 38  1  0
 32 34  1  0
 33 35  2  0
 33 39  1  0
 34 36  2  0
 35 36  1  0
 37 38  2  0
 41 44  1  0
 41 48  1  0
 42 44  2  0
 43 44  1  0
 45 48  2  0
 46 48  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 53 55  1  0
 53 56  1  1
 54 55  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
M  END
> <Source_Id>
12960

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2E)-Hexadecenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
40770

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
   23.1140  -11.1680    0.0000 O   0  0
   25.2090  -11.5810    0.0000 O   0  0
   24.1540  -13.0330    0.0000 O   0  0
   22.5330  -13.2990    0.0000 O   0  0
   25.6530   -7.8110    0.0000 O   0  0
   24.1540  -10.1290    0.0000 N   0  0
   24.1540   -8.7940    0.0000 N   0  0
   25.6530  -10.2860    0.0000 N   0  0
   26.3670   -9.0490    0.0000 N   0  0
   23.8990  -10.9130    0.0000 C   0  0
   24.3840  -11.5810    0.0000 C   0  0  1  0  0  0
   23.8990  -12.2480    0.0000 C   0  0  1  0  0  0
   23.1140  -11.9930    0.0000 C   0  0  1  0  0  0
   22.4470  -12.4780    0.0000 C   0  0
   24.9380   -9.8740    0.0000 C   0  0
   23.6690   -9.4610    0.0000 C   0  0
   24.9380   -9.0490    0.0000 C   0  0
   23.8990   -8.0090    0.0000 C   0  0
   25.6530   -8.6360    0.0000 C   0  0
   26.3670   -9.8740    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
 11  2  1  6
 12  3  1  6
  4 14  1  0
  5 19  2  0
  6 10  1  0
  6 15  1  0
  6 16  2  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 15  1  0
  8 20  1  0
  9 19  1  0
  9 20  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 15 17  2  0
 17 19  1  0
M  END
> <Source_Id>
12962

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methylinosine"

> <Canonical_Smiles>
CN1C=N(C2O[C@H](CO)[C@@H](O)[C@H]2O)C3=C1C(=O)N=CN3

> <MMDid>
40771

> <Molecular_Formula>
C11H15N4O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.104246

$$$$

  SciTegic01210911002D

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 57 59  1  0
M  END
> <Source_Id>
13456

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"All trans decaprenyl diphosphate"

> <Canonical_Smiles>
CC=C(C)C.CC=C(C)C.CC=C(C)C.CC(=CCOP(=O)(OCC=C(C)C)OP(O)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(OCC=C(C)C)OCC=C(C)C)C

> <MMDid>
40772

> <Molecular_Formula>
C50H94O7P2

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.647479

$$$$

  SciTegic01210911002D

 91102  0  0  1  0            999 V2000
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   13.8750  -14.7580    0.0000 C   0  0
   19.9360  -10.9010    0.0000 C   0  0
   25.5210   -7.4130    0.0000 C   0  0
   23.3220   -6.9310    0.0000 C   0  0  1  0  0  0
   22.9480   -8.3530    0.0000 O   0  0
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   19.0610   -7.3980    0.0000 N   0  0
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   23.4480   -5.2120    0.0000 O   0  0
   20.4810   -7.2430    0.0000 C   0  0  2  0  0  0
   21.1460   -6.7550    0.0000 O   0  0
   22.0130   -6.2690    0.0000 O   0  0
   21.6160   -6.3130    0.0000 O   0  0
   20.5710   -8.0630    0.0000 C   0  0
  1  2  1  0
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 87 91  1  6
M  END
> <Source_Id>
13460

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cob(II)alamin"

> <Canonical_Smiles>
C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]9CCC(=O)N)[Co]468N%10=CN([C@H]%11O[C@H](CO)[C@@H](OP(=O)(O)O1)[C@H]%11O)c%12cc(C)c(C)cc%10%1
2)[C@@](C)(CC(=O)N)[C@@H]7CCC(=O)N)C(C)(C)[C@@H]5CCC(=O)N

> <MMDid>
40773

> <Molecular_Formula>
C62H89CoN13O14P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1329.5721592

$$$$

  SciTegic01210911002D

 36 35  0  0  1  0            999 V2000
   18.0510   -6.4930    0.0000 C   0  0
   17.3360   -6.9050    0.0000 C   0  0
   16.6220   -6.4930    0.0000 C   0  0
   15.9080   -6.9050    0.0000 C   0  0
   15.1930   -6.4930    0.0000 C   0  0
   14.4790   -6.9050    0.0000 C   0  0
   14.4790   -7.7300    0.0000 C   0  0
   15.1930   -8.1430    0.0000 C   0  0
   15.1930   -8.9680    0.0000 C   0  0
   14.4790   -9.3800    0.0000 C   0  0
   14.4790  -10.2050    0.0000 C   0  0
   13.7640  -10.6180    0.0000 C   0  0
   13.0500  -10.2050    0.0000 C   0  0
   12.3350  -10.6180    0.0000 C   0  0
   11.6210  -10.2050    0.0000 C   0  0
   11.6210   -9.3800    0.0000 C   0  0
   10.9060   -8.9680    0.0000 C   0  0
   10.9060   -8.1430    0.0000 C   0  0
   10.1920   -7.7300    0.0000 C   0  0
   10.1920   -6.9050    0.0000 C   0  0
    9.4770   -6.4930    0.0000 C   0  0
    9.4770   -5.6680    0.0000 C   0  0
    8.7630   -5.2550    0.0000 C   0  0
    8.7630   -4.4300    0.0000 C   0  0
   18.7650   -6.9050    0.0000 O   0  0
   19.4800   -6.4930    0.0000 C   0  0
   19.4800   -5.6680    0.0000 C   0  0
   20.1940   -6.9050    0.0000 C   0  0
   20.1940   -5.2550    0.0000 N   0  0
   20.6070   -5.9700    0.0000 C   0  0
   19.7820   -4.5410    0.0000 C   0  0
   20.9090   -4.8430    0.0000 C   0  0
   20.9090   -6.4930    0.0000 C   0  0
   21.6230   -6.9050    0.0000 O   0  0
   20.9090   -5.6680    0.0000 O   0  0
   18.0510   -5.6680    0.0000 O   0  0
  1  2  1  0
  1 25  1  0
  1 36  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 27 29  1  0
 28 33  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 33 34  2  0
 33 35  1  0
M  END
> <Source_Id>
13479

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Arachidonyl carnitine"

> <Canonical_Smiles>
CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CC(=O)O)CN(C)(C)C

> <MMDid>
40774

> <Molecular_Formula>
C31H54NO4

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
504.405284

$$$$

  SciTegic01210911002D

 75 77  0  0  1  0            999 V2000
    5.7410  -11.8740    0.0000 N   0  0
    6.5640  -11.8100    0.0000 C   0  0  1  0  0  0
    6.9960  -11.1070    0.0000 C   0  0  1  0  0  0
    7.0990  -12.4380    0.0000 O   0  0
    7.7980  -11.3010    0.0000 C   0  0  1  0  0  0
    7.8610  -12.1240    0.0000 C   0  0  1  0  0  0
    8.5640  -12.5560    0.0000 C   0  0
    9.2900  -12.1630    0.0000 O   0  0
    8.4260  -10.7660    0.0000 O   0  0
    9.2030  -11.0420    0.0000 P   0  0
    9.4790  -10.2650    0.0000 O   0  0
    8.9270  -11.8200    0.0000 O   0  0
    9.9800  -11.3190    0.0000 O   0  0
    4.4440  -11.5610    0.0000 C   0  0
    5.2060  -11.2460    0.0000 C   0  0
    3.7900  -11.0580    0.0000 C   0  0
    5.3150  -10.4280    0.0000 N   0  0
    3.8980  -10.2400    0.0000 N   0  0
    4.6610   -9.9250    0.0000 C   0  0
    5.3090  -12.5770    0.0000 C   0  0
    4.5070  -12.3830    0.0000 N   0  0
    3.0270  -11.3720    0.0000 N   0  0
    6.6810  -10.3450    0.0000 O   0  0
   10.6960  -13.0270    0.0000 O   0  0
   10.4250  -11.8920    0.0000 O   0  0
    9.5610  -13.2980    0.0000 O   0  0
    9.9930  -12.5950    0.0000 P   0  0
   11.8140  -13.3600    0.0000 O   0  0
   11.0280  -11.9080    0.0000 O   0  0
   12.1460  -12.2410    0.0000 O   0  0
   11.4210  -12.6340    0.0000 P   0  0
   12.8490  -12.6730    0.0000 C   0  0
   13.5750  -12.2810    0.0000 C   0  0
   13.1820  -11.5550    0.0000 C   0  0
   13.9680  -13.0060    0.0000 C   0  0
   14.3000  -11.8880    0.0000 C   0  0  2  0  0  0
   14.9810  -13.1450    0.0000 O   0  0
   15.0030  -12.3200    0.0000 C   0  0
   14.3230  -11.0630    0.0000 O   0  0
   15.7290  -11.9270    0.0000 N   0  0
   16.4320  -12.3590    0.0000 C   0  0
   17.1570  -11.9660    0.0000 C   0  0
   17.8600  -12.3980    0.0000 C   0  0
   18.5860  -12.0060    0.0000 N   0  0
   17.8380  -13.2230    0.0000 O   0  0
   19.2890  -12.4380    0.0000 C   0  0
   20.0140  -12.0450    0.0000 C   0  0
   20.7170  -12.4770    0.0000 S   0  0
   21.4420  -12.0840    0.0000 C   0  0
   22.1450  -12.5160    0.0000 C   0  0
   22.8710  -12.1240    0.0000 C   0  0
   23.5740  -12.5560    0.0000 C   0  0
   24.2990  -12.1630    0.0000 C   0  0
   25.0020  -12.5950    0.0000 C   0  0
   25.7280  -12.2020    0.0000 C   0  0
   26.4310  -12.6340    0.0000 C   0  0
   27.1560  -12.2410    0.0000 C   0  0
   27.8590  -12.6730    0.0000 C   0  0
   28.5840  -12.2810    0.0000 C   0  0
   29.2870  -12.7130    0.0000 C   0  0
   30.0130  -12.3200    0.0000 C   0  0
   30.7160  -12.7520    0.0000 C   0  0
   31.4410  -12.3590    0.0000 C   0  0
   32.1440  -12.7910    0.0000 C   0  0
   32.8700  -12.3980    0.0000 C   0  0
   33.5730  -12.8300    0.0000 C   0  0
   34.2980  -12.4380    0.0000 C   0  0
   35.0010  -12.8700    0.0000 C   0  0
   35.7260  -12.4770    0.0000 C   0  0
   36.4290  -12.9090    0.0000 C   0  0
   37.1550  -12.5160    0.0000 C   0  0
   37.8580  -12.9480    0.0000 C   0  0
   38.5830  -12.5560    0.0000 C   0  0
   39.2860  -12.9880    0.0000 C   0  0
   21.4650  -11.2600    0.0000 O   0  0
  2  1  1  1
  1 15  1  0
  1 20  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 23  1  6
  4  6  1  0
  5  6  1  0
  5  9  1  6
  6  7  1  1
  7  8  1  0
  8 27  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 14 15  2  0
 14 16  1  0
 14 21  1  0
 15 17  1  0
 16 18  2  0
 16 22  1  0
 17 19  2  0
 18 19  1  0
 20 21  2  0
 24 27  1  0
 24 31  1  0
 25 27  2  0
 26 27  1  0
 28 31  2  0
 29 31  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 38  1  0
 36 39  1  1
 37 38  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 75  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
M  END
> <Source_Id>
13480

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hexacosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
40775

> <Molecular_Formula>
C47H86N7O17P3S

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1145.50138

$$$$

  SciTegic01210911002D

 68 70  0  0  1  0            999 V2000
    5.4830  -11.3050    0.0000 N   0  0
    6.3060  -11.2460    0.0000 C   0  0  1  0  0  0
    6.7420  -10.5460    0.0000 C   0  0  1  0  0  0
    6.8360  -11.8780    0.0000 O   0  0
    7.5430  -10.7450    0.0000 C   0  0  1  0  0  0
    7.6010  -11.5680    0.0000 C   0  0  1  0  0  0
    8.3010  -12.0040    0.0000 C   0  0
    8.1740  -10.2140    0.0000 O   0  0
    8.9500  -10.4960    0.0000 P   0  0
    9.2310   -9.7200    0.0000 O   0  0
    8.6680  -11.2710    0.0000 O   0  0
    9.7250  -10.7770    0.0000 O   0  0
    4.1870  -10.9830    0.0000 C   0  0
    4.9520  -10.6730    0.0000 C   0  0
    3.5360  -10.4760    0.0000 C   0  0
    5.0660   -9.8560    0.0000 N   0  0
    3.6500   -9.6580    0.0000 N   0  0
    4.4150   -9.3490    0.0000 C   0  0
    5.0460  -12.0050    0.0000 C   0  0
    4.2450  -11.8060    0.0000 N   0  0
    2.7720  -10.7850    0.0000 N   0  0
    6.4320   -9.7820    0.0000 O   0  0
   10.4290  -12.4890    0.0000 O   0  0
    9.2930  -12.7530    0.0000 O   0  0
    9.0290  -11.6160    0.0000 O   0  0
   10.1660  -11.3530    0.0000 O   0  0
    9.7290  -12.0530    0.0000 P   0  0
   10.7690  -11.3730    0.0000 O   0  0
   11.8850  -11.7130    0.0000 O   0  0
   11.5450  -12.8300    0.0000 O   0  0
   11.1570  -12.1010    0.0000 P   0  0
   12.5860  -12.1500    0.0000 C   0  0
   13.3140  -11.7620    0.0000 C   0  0
   12.9260  -11.0340    0.0000 C   0  0
   13.7020  -12.4900    0.0000 C   0  0
   14.0420  -11.3740    0.0000 C   0  0  1  0  0  0
   14.0700  -10.5490    0.0000 O   0  0
   14.7420  -11.8100    0.0000 C   0  0
   14.7140  -12.6350    0.0000 O   0  0
   15.4700  -11.4220    0.0000 N   0  0
   16.1700  -11.8590    0.0000 C   0  0
   16.8980  -11.4710    0.0000 C   0  0
   17.5980  -11.9070    0.0000 C   0  0
   17.5700  -12.7320    0.0000 O   0  0
   18.3260  -11.5190    0.0000 N   0  0
   19.0260  -11.9560    0.0000 C   0  0
   19.7540  -11.5680    0.0000 C   0  0
   20.4540  -12.0040    0.0000 S   0  0
   21.1820  -11.6160    0.0000 C   0  0
   21.2100  -10.7920    0.0000 O   0  0
   21.8820  -12.0530    0.0000 C   0  0
   22.6100  -11.6650    0.0000 C   0  0
   23.3100  -12.1010    0.0000 C   0  0
   24.0380  -11.7130    0.0000 C   0  0
   24.7380  -12.1500    0.0000 C   0  0
   25.4660  -11.7620    0.0000 C   0  0
   26.1670  -12.1980    0.0000 C   0  0
   26.8950  -11.8100    0.0000 C   0  0
   27.5950  -12.2470    0.0000 C   0  0
   28.3230  -11.8590    0.0000 C   0  0
   29.0230  -12.2950    0.0000 C   0  0
   29.7510  -11.9070    0.0000 C   0  0
   30.4510  -12.3440    0.0000 C   0  0
   31.1790  -11.9560    0.0000 C   0  0
   31.8790  -12.3920    0.0000 C   0  0
   32.6070  -12.0040    0.0000 C   0  0
   33.3070  -12.4410    0.0000 C   0  0
   22.6380  -10.8400    0.0000 O   0  0
  2  1  1  1
  1 14  1  0
  1 19  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3 22  1  6
  4  6  1  0
  5  6  1  0
  5  8  1  6
  6  7  1  1
  7 25  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 13 14  2  0
 13 15  1  0
 13 20  1  0
 14 16  1  0
 15 17  2  0
 15 21  1  0
 16 18  2  0
 17 18  1  0
 19 20  2  0
 23 27  1  0
 23 31  1  0
 24 27  2  0
 25 27  1  0
 26 27  1  0
 28 31  2  0
 29 31  1  0
 29 32  1  0
 30 31  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  1
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 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 68  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
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 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
M  END
> <Source_Id>
13498

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxooctadecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
40776

> <Molecular_Formula>
C39H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.355445

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
   13.7650  -14.0240    0.0000 C   0  0
   11.7020  -14.7390    0.0000 N   0  0
   12.9400  -14.0240    0.0000 C   0  0
   12.5270  -14.7390    0.0000 C   0  0
   11.7020  -15.5640    0.0000 C   0  0
   10.8770  -14.7390    0.0000 C   0  0
   11.7020  -13.9140    0.0000 C   0  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  4  1  0
M  END
> <Source_Id>
13504

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nervonyl carnitine"

> <Canonical_Smiles>
CCCN(C)(C)C

> <MMDid>
40777

> <Molecular_Formula>
C6H16N

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.128274

$$$$

  SciTegic01210911002D

 88 93  0  0  1  0            999 V2000
   15.7480  -12.0720    0.0000 O   0  0
   17.8910  -10.7630    0.0000 O   0  0
   18.6060  -12.0600    0.0000 O   0  0
   12.9040  -12.1070    0.0000 O   0  0
   15.0330  -10.7630    0.0000 O   0  0
   11.6450  -10.9560    0.0000 O   0  0
   16.5620   -9.1440    0.0000 O   0  0
   15.9120  -10.1180    0.0000 O   0  0
   16.1800   -7.5130    0.0000 O   0  0
   20.7490  -10.7630    0.0000 O   0  0
   21.4640  -12.0790    0.0000 O   0  0
   14.3350  -12.8700    0.0000 O   0  0
   13.3330   -9.9220    0.0000 O   0  0
   11.1310  -13.3780    0.0000 O   0  0
   20.1370  -12.8650    0.0000 O   0  0
   18.8690  -10.0240    0.0000 O   0  0
   18.5650   -8.2170    0.0000 O   0  0
    9.3740  -10.4860    0.0000 O   0  0
   23.6070  -11.5880    0.0000 O   0  0
   13.5960   -8.7770    0.0000 O   0  0
   16.9300   -5.3090    0.0000 O   0  0
   11.2490   -9.6150    0.0000 O   0  0
   20.7450   -8.8780    0.0000 O   0  0
   21.7280  -10.0210    0.0000 O   0  0
   11.9110   -9.7770    0.0000 O   0  0
   12.8390  -11.1330    0.0000 O   0  0
   14.9120   -6.4030    0.0000 O   0  0
   22.9860   -9.4880    0.0000 O   0  0
   18.6590  -13.3580    0.0000 O   0  0
   15.2410   -9.0800    0.0000 O   0  0
   14.8250   -7.8700    0.0000 O   0  0
   24.3610  -10.3390    0.0000 O   0  0
   10.4480   -8.1440    0.0000 O   0  0
   23.6570  -13.4040    0.0000 O   0  0
    8.4310  -12.9700    0.0000 O   0  0
   14.4080   -4.8940    0.0000 O   0  0
   19.5350   -5.7270    0.0000 O   0  0
   17.1680  -12.8810    0.0000 N   0  0
    9.7030  -12.1100    0.0000 N   0  0
   18.1430   -6.4010    0.0000 N   0  0
   16.4620  -11.5880    0.0000 C   0  0  2  0  0  0
   17.1770  -12.0000    0.0000 C   0  0  2  0  0  0
   16.4620  -10.7630    0.0000 C   0  0  1  0  0  0
   17.8910  -11.5880    0.0000 C   0  0  1  0  0  0
   17.1770  -10.3500    0.0000 C   0  0  1  0  0  0
   13.6040  -11.5880    0.0000 C   0  0  2  0  0  0
   15.0330  -11.5880    0.0000 C   0  0  2  0  0  0
   14.3190  -12.0000    0.0000 C   0  0  2  0  0  0
   19.3200  -11.5880    0.0000 C   0  0  2  0  0  0
   13.6040  -10.7630    0.0000 C   0  0  2  0  0  0
   12.1760  -11.5880    0.0000 C   0  0  1  0  0  0
   14.3190  -10.3500    0.0000 C   0  0  1  0  0  0
   10.5500  -11.8740    0.0000 C   0  0  1  0  0  0
   10.8330  -11.0990    0.0000 C   0  0  2  0  0  0
   11.8930  -12.3630    0.0000 C   0  0
   11.0810  -12.5060    0.0000 C   0  0  2  0  0  0
   17.3430   -9.5140    0.0000 C   0  0
   20.0350  -12.0000    0.0000 C   0  0  2  0  0  0
   19.3200  -10.7630    0.0000 C   0  0  2  0  0  0
   16.4620   -8.2880    0.0000 C   0  0  1  0  0  0
   20.7490  -11.5880    0.0000 C   0  0  1  0  0  0
   20.0350  -10.3500    0.0000 C   0  0  1  0  0  0
   17.5230   -7.0240    0.0000 C   0  0  1  0  0  0
   16.7100   -6.8810    0.0000 C   0  0  2  0  0  0
   17.2750   -8.4310    0.0000 C   0  0
   17.8050   -7.7990    0.0000 C   0  0  2  0  0  0
   10.2420  -10.4380    0.0000 C   0  0  1  0  0  0
   14.1320   -9.4760    0.0000 C   0  0
   22.1780  -11.5880    0.0000 C   0  0  1  0  0  0
   16.4480   -6.0340    0.0000 C   0  0  1  0  0  0
   12.1850  -10.6280    0.0000 C   0  0
   10.4240   -9.5940    0.0000 C   0  0  1  0  0  0
   20.1190   -9.4780    0.0000 C   0  0
   22.1780  -10.7630    0.0000 C   0  0  1  0  0  0
   22.8920  -12.0000    0.0000 C   0  0  1  0  0  0
   17.8040  -13.4720    0.0000 C   0  0
   15.5780   -8.2990    0.0000 C   0  0
   15.5910   -5.8720    0.0000 C   0  0  1  0  0  0
   22.8920  -10.3500    0.0000 C   0  0  2  0  0  0
   23.6070  -10.7630    0.0000 C   0  0
   10.0180   -8.8480    0.0000 C   0  0
    9.2860  -12.8710    0.0000 C   0  0
   22.9730  -12.8700    0.0000 C   0  0
   17.8690  -14.3320    0.0000 C   0  0
   15.2110   -5.0940    0.0000 C   0  0
   19.0100   -6.4080    0.0000 C   0  0
    9.6450  -13.6550    0.0000 C   0  0
   19.5120   -7.1080    0.0000 C   0  0
 41  1  1  1
 47  1  1  1
  2 44  1  0
  2 45  1  0
 44  3  1  1
 49  3  1  1
 46  4  1  1
 51  4  1  6
  5 47  1  0
  5 52  1  0
  6 51  1  0
 54  6  1  6
  7 57  1  0
 60  7  1  1
 43  8  1  6
  9 60  1  0
  9 64  1  0
 10 61  1  0
 10 62  1  0
 61 11  1  1
 69 11  1  1
 48 12  1  6
 50 13  1  1
 56 14  1  6
 58 15  1  6
 59 16  1  1
 66 17  1  1
 67 18  1  6
 19 75  1  0
 19 80  1  0
 20 68  1  0
 70 21  1  1
 72 22  1  1
 23 73  1  0
 74 24  1  6
 25 71  1  0
 26 71  2  0
 78 27  1  6
 79 28  1  1
 29 76  2  0
 30 77  1  0
 31 77  2  0
 32 80  1  0
 33 81  1  0
 34 83  1  0
 35 82  2  0
 36 85  1  0
 37 86  2  0
 42 38  1  6
 38 76  1  0
 53 39  1  1
 39 82  1  0
 63 40  1  6
 40 86  1  0
 41 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 45 57  1  1
 46 48  1  0
 46 50  1  0
 47 48  1  0
 49 58  1  0
 49 59  1  0
 50 52  1  0
 51 55  1  0
 51 71  1  1
 52 68  1  1
 53 54  1  0
 53 56  1  0
 54 67  1  0
 55 56  1  0
 58 61  1  0
 59 62  1  0
 60 65  1  0
 60 77  1  6
 62 73  1  1
 63 64  1  0
 63 66  1  0
 64 70  1  1
 65 66  1  0
 67 72  1  0
 69 74  1  0
 69 75  1  0
 70 78  1  0
 72 81  1  0
 74 79  1  0
 75 83  1  6
 76 84  1  0
 78 85  1  0
 79 80  1  0
 82 87  1  0
 86 88  1  0
M  END
> <Source_Id>
13551

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Disialyllacto-N-tetraose"

> <Canonical_Smiles>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(=O)C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C
@@H](NC(=O)C)[C@@H](O6)[C@H](O)[C@H](O)CO)C(=O)O)[C@H]5O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
40778

> <Molecular_Formula>
C48H79N3O37

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
3

> <O_Count>
37

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1289.439252

$$$$

  SciTegic01210911002D

 60 63  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0
    9.4440   -1.1360    0.0000 O   0  0
    7.2330    4.5610    0.0000 O   0  0
   12.2310    6.7590    0.0000 O   0  0
   13.6430    6.5420    0.0000 O   0  0
    8.4910    6.6940    0.0000 O   0  0
    9.8970    6.9460    0.0000 O   0  0
    9.5390    1.3640    0.0000 N   0  0
   11.2510    3.1070    0.0000 N   0  0
    9.4940    3.1210    0.0000 N   0  0
   11.2370    1.3790    0.0000 N   0  0
    8.9050    0.1880    0.0000 C   0  0
    9.6630    0.6040    0.0000 C   0  0
    8.3440    0.7390    0.0000 C   0  0
    8.7930   -0.6300    0.0000 C   0  0
    8.7180    1.5040    0.0000 C   0  0
   11.0980    3.9250    0.0000 C   0  0
   11.8560    4.3130    0.0000 C   0  0
   12.0140    2.9960    0.0000 C   0  0
   12.4170    3.7610    0.0000 C   0  0
    8.0280   -0.9400    0.0000 C   0  0
   10.3980    0.2010    0.0000 C   0  0
    8.3310    2.2030    0.0000 C   0  0
   11.9810    5.1280    0.0000 C   0  0
   10.3920    4.3000    0.0000 C   0  0
    9.6630    3.9130    0.0000 C   0  0
    8.7050    2.9680    0.0000 C   0  0
    7.5310    0.6000    0.0000 C   0  0
    8.9280    4.2580    0.0000 C   0  0
   11.0980    0.5880    0.0000 C   0  0
   12.4300    2.2680    0.0000 C   0  0
    7.9160   -1.7580    0.0000 C   0  0
   12.0550    1.5620    0.0000 C   0  0
    8.3480    3.6670    0.0000 C   0  0
   11.8920    0.2140    0.0000 C   0  0
   13.2320    3.8880    0.0000 C   0  0
   12.4430    0.7750    0.0000 C   0  0
    8.7830    5.0700    0.0000 C   0  0
   12.7500    5.4280    0.0000 C   0  0
    7.1520   -2.0690    0.0000 C   0  0
   12.0370   -0.5980    0.0000 C   0  0
    9.4130    5.6020    0.0000 C   0  0
    7.0390   -2.8860    0.0000 C   0  0
    7.5320    3.7920    0.0000 C   0  0
   13.2580    0.6440    0.0000 C   0  0
    6.2750   -3.1970    0.0000 C   0  0
   12.8750    6.2430    0.0000 C   0  0
    6.1620   -4.0140    0.0000 C   0  0
    7.6900   -3.3920    0.0000 C   0  0
    9.2670    6.4140    0.0000 C   0  0
   13.5510   -0.1270    0.0000 C   0  0
    5.3980   -4.3260    0.0000 C   0  0
    5.2850   -5.1430    0.0000 C   0  0
    4.5210   -5.4540    0.0000 C   0  0
    4.4090   -6.2710    0.0000 C   0  0
    5.9370   -5.6490    0.0000 C   0  0
    3.6440   -6.5820    0.0000 C   0  0
    3.5320   -7.3990    0.0000 C   0  0
    2.7680   -7.7100    0.0000 C   0  0
    4.1830   -7.9060    0.0000 C   0  0
  2 15  1  0
  3 44  2  0
  4 47  1  0
  5 47  2  0
  6 50  1  0
  7 50  2  0
  8 13  1  0
  8 16  1  0
  9 17  1  0
  9 19  1  0
 10 26  2  0
 10 27  1  0
 11 30  1  0
 11 33  2  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 13 22  1  0
 14 16  2  0
 14 28  1  0
 15 21  1  0
 16 23  1  0
 17 18  1  0
 17 25  2  0
 18 20  2  0
 18 24  1  0
 19 20  1  0
 19 31  2  0
 20 36  1  0
 21 32  1  0
 22 30  2  0
 23 27  2  0
 24 39  1  0
 25 26  1  0
 26 29  1  0
 27 34  1  0
 29 34  2  0
 29 38  1  0
 30 35  1  0
 31 33  1  0
 32 40  1  0
 33 37  1  0
 34 44  1  0
 35 37  2  0
 35 41  1  0
 37 45  1  0
 38 42  1  0
 39 47  1  0
 40 43  2  0
 42 50  1  0
 43 46  1  0
 43 49  1  0
 45 51  2  0
 46 48  1  0
 48 52  1  0
 52 53  2  0
 53 54  1  0
 53 56  1  0
 54 55  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
M  END
> <Source_Id>
13644

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme A"

> <Canonical_Smiles>
[Fe].CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(=C5C=C)C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
40779

> <Molecular_Formula>
C49H58FeN4O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
852.3752508

$$$$

  SciTegic01210911002D

 68 71  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0
    9.6050    2.8940    0.0000 O   0  0
    9.5760    1.0460    0.0000 O   0  0
   10.8990   -2.5230    0.0000 O   0  0
    6.3610    2.4440    0.0000 O   0  0
    3.2720    2.8020    0.0000 O   0  0
    5.9710   -4.9960    0.0000 O   0  0
    4.0590   -0.3780    0.0000 O   0  0
   13.0420   -0.4600    0.0000 O   0  0
    7.2540    1.0850    0.0000 N   0  0
    7.7540   -0.4020    0.0000 N   0  0
    5.3170    0.6520    0.0000 N   0  0
    5.9500   -1.2280    0.0000 N   0  0
   10.5840    1.8520    0.0000 N   0  0
   10.9400    0.6190    0.0000 N   0  0
   11.6130   -1.2850    0.0000 N   0  0
    5.7660    3.7440    0.0000 N   0  0
    4.2060    3.8830    0.0000 N   0  0
    4.5510   -5.1600    0.0000 N   0  0
    2.8280   -1.1050    0.0000 N   0  0
    8.0750    1.0070    0.0000 C   0  0
    8.4020    1.7640    0.0000 C   0  0
    8.4640    0.0170    0.0000 C   0  0
    9.0830   -0.5280    0.0000 C   0  0
    7.7840    2.3100    0.0000 C   0  0
    8.7550   -1.2850    0.0000 C   0  0
    7.0740    1.8900    0.0000 C   0  0
    9.1920    1.5260    0.0000 C   0  0
    7.9340   -1.2080    0.0000 C   0  0
    8.9000    0.9930    0.0000 C   0  0
    9.0160    2.3160    0.0000 C   0  0
    7.8610    3.1310    0.0000 C   0  0
    9.8880   -0.3480    0.0000 C   0  0
    9.4700   -1.6980    0.0000 C   0  0
    8.7730   -2.1100    0.0000 C   0  0
    6.2520    1.9680    0.0000 C   0  0
    7.1130   -1.8840    0.0000 C   0  0
    7.1890    3.6090    0.0000 C   0  0
    9.7940    2.0900    0.0000 C   0  0
    4.5210    1.7240    0.0000 C   0  0
   10.1840   -1.2850    0.0000 C   0  0
    5.3090    1.4770    0.0000 C   0  0
    6.2940   -1.9790    0.0000 C   0  0
    5.6860   -2.5370    0.0000 C   0  0
   10.1350    0.4390    0.0000 C   0  0
    4.0440    1.0510    0.0000 C   0  0
    4.9680   -2.1320    0.0000 C   0  0
    6.0940    2.7770    0.0000 C   0  0
    7.4360   -2.6430    0.0000 C   0  0
    4.5350    0.3890    0.0000 C   0  0
    5.1310   -1.3230    0.0000 C   0  0
    4.6760    2.5340    0.0000 C   0  0
    3.9080    2.2760    0.0000 C   0  0
    5.7810   -3.3560    0.0000 C   0  0
    3.2190    1.0420    0.0000 C   0  0
    4.5440   -0.4360    0.0000 C   0  0
   10.8990   -1.6980    0.0000 C   0  0
    6.4390    3.2660    0.0000 C   0  0
    4.4830   -2.7990    0.0000 C   0  0
    4.1450   -2.0630    0.0000 C   0  0
    5.1190   -3.8480    0.0000 C   0  0
    2.8140    0.3240    0.0000 C   0  0
    4.0520    3.0730    0.0000 C   0  0
   12.3280   -1.6980    0.0000 C   0  0
    5.2140   -4.6680    0.0000 C   0  0
    3.2340   -0.3860    0.0000 C   0  0
   13.0420   -1.2850    0.0000 C   0  0
   13.7570   -1.6980    0.0000 C   0  0
  2 39  2  0
  3 45  2  0
  4 57  2  0
  5 58  2  0
  6 63  2  0
  7 65  2  0
  8 66  2  0
  9 67  1  0
 10 21  1  0
 10 27  2  0
 11 23  1  0
 11 29  1  0
 12 42  1  0
 12 50  2  0
 13 43  2  0
 13 51  1  0
 14 39  1  0
 15 45  1  0
 16 57  1  0
 16 64  1  0
 17 58  1  0
 18 63  1  0
 19 65  1  0
 20 66  1  0
 21 22  1  0
 21 23  1  0
 21 30  1  0
 22 25  1  0
 22 28  1  0
 22 31  1  0
 23 24  1  0
 24 26  1  0
 24 33  1  0
 25 27  1  0
 25 32  1  0
 26 29  1  0
 26 34  1  0
 26 35  1  0
 27 36  1  0
 28 39  1  0
 29 37  2  0
 32 38  1  0
 33 45  1  0
 34 41  1  0
 36 42  2  0
 36 48  1  0
 37 43  1  0
 37 49  1  0
 38 58  1  0
 40 42  1  0
 40 46  1  0
 40 52  1  0
 40 53  1  0
 41 57  1  0
 43 44  1  0
 44 47  1  0
 44 54  1  0
 46 50  1  0
 46 55  1  0
 47 51  1  0
 47 59  1  0
 47 60  1  0
 50 56  1  0
 51 56  2  0
 52 63  1  0
 54 61  1  0
 55 62  1  0
 61 65  1  0
 62 66  1  0
 64 67  1  0
 67 68  1  0
M  END
> <Source_Id>
13645

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobinamide"

> <Canonical_Smiles>
[Co].CC(O)CNC(=O)CCC1(C)C(CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N

> <MMDid>
40780

> <Molecular_Formula>
C48H73CoN11O8

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
990.4975592

$$$$

  SciTegic01210911002D

 48 47  0  0  1  0            999 V2000
   31.1990   -6.9950    0.0000 O   0  0
   31.1990   -6.1700    0.0000 P   0  0
   30.3740   -6.1700    0.0000 O   0  0
   32.0240   -6.1700    0.0000 O   0  0
   31.1990   -5.3450    0.0000 O   0  0
   31.9130   -4.9320    0.0000 C   0  0
   31.9130   -4.1080    0.0000 C   0  0
   32.6280   -3.6950    0.0000 N   0  0
   33.0400   -4.4100    0.0000 C   0  0
   32.2150   -2.9800    0.0000 C   0  0
   33.3420   -3.2820    0.0000 C   0  0
   19.0530   -8.2320    0.0000 C   0  0
   19.7670   -8.6450    0.0000 C   0  0
   20.4820   -8.2320    0.0000 C   0  0
   21.1960   -8.6450    0.0000 C   0  0
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   22.6250   -8.6450    0.0000 C   0  0
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   24.0540   -8.6450    0.0000 C   0  0
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   25.4830   -8.6450    0.0000 C   0  0
   26.1970   -8.2320    0.0000 C   0  0
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   30.4840   -8.2320    0.0000 C   0  0  2  0  0  0
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   29.7700   -9.4700    0.0000 O   0  0
   31.1990   -8.6450    0.0000 N   0  0
   42.6300   -8.6450    0.0000 C   0  0
   41.9160   -8.2320    0.0000 C   0  0
   41.2010   -8.6450    0.0000 C   0  0
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   32.6280   -8.6450    0.0000 C   0  0
   31.9130   -8.2320    0.0000 C   0  0
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M  END
> <Source_Id>
16823

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"SM(d18:0/16:0)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCCCC

> <MMDid>
40781

> <Molecular_Formula>
C39H82N2O6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
705.59105

$$$$

  SciTegic01210911002D

 48 47  0  0  1  0            999 V2000
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   20.0860   -4.3600    0.0000 P   0  0
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   20.4610   -5.0960    0.0000 O   0  0
   19.3510   -4.7350    0.0000 O   0  0
   18.6590   -4.2860    0.0000 C   0  0
   17.9240   -4.6600    0.0000 C   0  0
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   16.7830   -4.9030    0.0000 C   0  0
   16.5400   -3.7610    0.0000 C   0  0
   17.6820   -3.5190    0.0000 C   0  0
   28.4750    5.5260    0.0000 C   0  0
   27.7400    5.1510    0.0000 C   0  0
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   26.9620    3.9530    0.0000 C   0  0
   26.9180    3.1290    0.0000 C   0  0
   26.1830    2.7550    0.0000 C   0  0
   26.1400    1.9310    0.0000 C   0  0
   25.4050    1.5560    0.0000 C   0  0
   25.3620    0.7320    0.0000 C   0  0
   24.6270    0.3580    0.0000 C   0  0
   24.5830   -0.4660    0.0000 C   0  0
   23.8480   -0.8400    0.0000 C   0  0
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   23.0700   -2.0390    0.0000 C   0  0
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   21.6000   -2.7880    0.0000 O   0  0
   22.9400   -4.5100    0.0000 N   0  0
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   33.6640   -4.6600    0.0000 C   0  0
   32.9290   -5.0350    0.0000 C   0  0
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   31.5020   -4.9600    0.0000 C   0  0
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   28.6480   -4.8100    0.0000 C   0  0
   27.9560   -4.3600    0.0000 C   0  0
   27.2210   -4.7350    0.0000 C   0  0
   26.5290   -4.2860    0.0000 C   0  0
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   25.1020   -4.2110    0.0000 C   0  0
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 46 47  1  0
 47 48  2  0
M  END
> <Source_Id>
16824

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"SM(d18:1/16:0)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
40782

> <Molecular_Formula>
C39H80N2O6P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
703.5754

$$$$

  SciTegic01210911002D

 39 42  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  0
   11.9840    0.1920    0.0000 O   0  0
    8.4720    1.1900    0.0000 O   0  0
    6.0350    0.7540    0.0000 O   0  0
   10.3700    1.2300    0.0000 O   0  0
   12.5380    0.9730    0.0000 O   0  0
    4.6910    1.2400    0.0000 O   0  0
    5.4750   -0.7970    0.0000 O   0  0
    3.8510   -1.0880    0.0000 O   0  0
    2.7870    0.1740    0.0000 O   0  0
    2.5350    1.5800    0.0000 O   0  0
    3.6280    2.5010    0.0000 O   0  0
   10.0670   -0.7020    0.0000 C   0  0
   10.3480    0.0740    0.0000 C   0  0
    9.2550   -0.8470    0.0000 C   0  0
    8.7230   -0.2170    0.0000 C   0  0
    7.9110   -0.3620    0.0000 C   0  0
   11.1720    0.0470    0.0000 C   0  0
    7.6310   -1.1380    0.0000 C   0  0
   10.7180   -1.2080    0.0000 C   0  0
    8.9750   -1.6230    0.0000 C   0  0
    9.8160    0.7050    0.0000 C   0  0
   11.4010   -0.7450    0.0000 C   0  0
    8.1630   -1.7680    0.0000 C   0  0
    9.0040    0.5590    0.0000 C   0  0
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   10.7070    0.8160    0.0000 C   0  0
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   11.1120    0.8700    0.0000 C   0  0
    6.5670    0.1240    0.0000 C   0  0
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   11.7950    1.3330    0.0000 C   0  0
    5.2230    0.6090    0.0000 C   0  0
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    3.8790    1.0950    0.0000 C   0  0
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    3.3480    1.7250    0.0000 C   0  0
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 37 39  1  0
M  END
> <Source_Id>
16932

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cortolone-3-glucuronide"

> <Canonical_Smiles>
[Ba].CC12CC(CCC1CCC3C4CCC(O)(C(O)CO)C4(C)CC(=O)C23)OC5OC(C(O)C(O)C5O)C(=O)O

> <MMDid>
40783

> <Molecular_Formula>
C27H42BaO11

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
1

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
680.177956

$$$$

  SciTegic01210911002D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  2  3  2  3
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  4  5  1  0
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  7  8  1  0
  8  9  2  3
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 25  4  1  0
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 32  3  1  0
 32 33  1  0
 32 34  1  0
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 35 37  1  0
 10  5  1  0
  7 38  2  3
 38 39  1  0
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 60  5  1  0
 60 51  1  0
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 61 62  1  0
 62 63  2  0
 62 64  1  0
M  END
> <Source_Id>
17401

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-3"

> <Canonical_Smiles>
CC1=C2N3C(=CC4=N5C(=Cc6c(CC(=O)O)c(CCC(=O)O)c7Cc8c(CCC(=O)O)c(CC(=O)O)c1n8[Co]35n67)C(CCC(=O)O)C4(C)CC(=O)O)C(CCC(=O)O)C2(C)CC(=O)O

> <MMDid>
40784

> <Molecular_Formula>
C43H47CoN4O16

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.2319112

$$$$

  SciTegic01210911002D

 66 74  0  0  0  0            999 V2000
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  2  3  1  0
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  5  6  2  3
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  6  7  1  0
  7  8  1  0
  8  9  1  0
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  5 12  1  0
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 22 13  1  0
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 15 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 36  1  0
 36 37  1  0
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 38 39  1  0
 38 40  2  0
 36 41  2  3
 41 42  1  0
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 43 44  1  0
 44 14  1  0
 44 45  1  0
 45 41  1  0
 45 28  2  3
 44  4  1  0
 43 46  1  0
 46 47  2  3
 47  3  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  1  0
 54 42  1  0
 54 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60 42  1  0
 13 62  1  0
  2 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
M  END
> <Source_Id>
17402

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-5A"

> <Canonical_Smiles>
CC1OC(=O)CC2(C)C(CCC(=O)O)C3=CC4=N5C(=C(CCC(=O)O)C4(C)CC(=O)O)CC6(C)C(=C(CCC(=O)O)C7=N6[Co]58N3C12C9=C(CC(=O)O)C(C)(CCC(=O)O)C(=N89)C7)CC(=O)O

> <MMDid>
40785

> <Molecular_Formula>
C45H53CoN4O16

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
964.2788612

$$$$

  SciTegic01210911002D

 65 72  0  0  0  0            999 V2000
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 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
M  END
> <Source_Id>
17403

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-6A"

> <Canonical_Smiles>
CC1(CCC(=O)O)C(=C2N3=C1C=C4N5[Co]36N7C(=CC8=N6C(=C(CCC(=O)O)C8(C)CC(=O)O)CC5(C)C(=C4CCC(=O)O)CC(=O)O)C(CCC(=O)O)C(C)(CC(=O)O)C27C)CC(=O)O

> <MMDid>
40786

> <Molecular_Formula>
C44H52CoN4O16

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
951.2710362

$$$$

  SciTegic01210911002D

 65 72  0  0  0  0            999 V2000
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 29 30  1  0
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 30 32  1  0
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 33 34  1  0
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 35  7  1  0
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 36 25  1  0
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 45 58  1  0
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 59 60  2  3
 60  2  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
M  END
> <Source_Id>
17404

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-6B"

> <Canonical_Smiles>
CC1(CCC(=O)O)C(CC(=O)O)C2N3=C1C=C4N5[Co]36N7C(=CC8=N6C(=C(CCC(=O)O)C8(C)CC(=O)O)CC5(C)C(=C4CCC(=O)O)CC(=O)O)C(CCC(=O)O)C(C)(CC(=O)O)C27C

> <MMDid>
40787

> <Molecular_Formula>
C44H54CoN4O16

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
953.2866862

$$$$

  SciTegic01210911002D

 64 71  0  0  0  0            999 V2000
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 29 30  1  0
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 49 50  1  0
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 52 53  1  0
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 54 55  2  0
 54 56  1  0
 47 57  1  0
 57 58  1  0
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 58 59  1  0
 59  2  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
M  END
> <Source_Id>
17405

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-8x"

> <Canonical_Smiles>
CC1C2=N3[Co]45N6=C1C(C)(CCC(=O)O)C(CC(=O)O)C6C7(C)N4=C(C(CCC(=O)O)C7(C)CC(=O)O)C(=C8N5=C(CC3(C)C(=C2CCC(=O)O)C)C(CCC(=O)O)C8(C)CC(=O)O)C

> <MMDid>
40788

> <Molecular_Formula>
C45H60CoN4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
939.3438062

$$$$

  SciTegic01210911002D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 11 23  1  0
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 24  4  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 28 30  2  0
 10  5  1  0
  7 31  2  3
 31 32  1  0
 32 33  1  0
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 34 35  1  0
 34 36  2  0
 31 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 37 42  2  3
 42  6  1  0
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 45 46  1  0
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 45 51  1  0
 51 52  1  0
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 53  5  1  0
 53 44  1  0
 52 54  1  0
 54  3  2  3
 51 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Source_Id>
17406

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-2"

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=Cc3c(CC(=O)O)c(CCC(=O)O)c4Cc5c(CCC(=O)O)c(CC(=O)O)c6C=C7N8=C(C=C1N2[Co]8(n34)n56)C(CCC(=O)O)C7(C)CC(=O)O

> <MMDid>
40789

> <Molecular_Formula>
C42H45CoN4O16

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
920.2162612

$$$$

  SciTegic01210911002D

 66 73  0  0  0  0            999 V2000
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  2  3  1  0
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  5  6  2  3
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  8  9  1  0
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 15 27  2  3
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 36  1  0
 36 37  1  0
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 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
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 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
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 52 54  1  0
 49 55  1  0
 55 56  2  3
 56 57  1  0
 56  3  1  0
 55 58  1  0
 58 42  1  0
 58 59  1  0
 59 14  1  0
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 60 41  1  0
 60 28  2  3
 59  4  1  0
 42 61  1  0
 13 62  1  0
  2 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
M  END
> <Source_Id>
17407

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-7"

> <Canonical_Smiles>
CC1=C2C(CCC(=O)O)C(C)(CC(=O)O)C3(C)C4C(CC(=O)O)C(C)(CCC(=O)O)C5=N4[Co]6(N23)N7C(=C5)C(=C(CC(=O)O)C7(C)CC8=C(CCC(=O)O)C(C)(CC(=O)O)C1=N68)CCC(=O)O

> <MMDid>
40790

> <Molecular_Formula>
C45H56CoN4O16

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
967.3023362

$$$$

  SciTegic01210911002D

 64 71  0  0  0  0            999 V2000
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M  END
> <Source_Id>
17408

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-5B"

> <Canonical_Smiles>
CC1(CC(=O)O)C(CCC(=O)O)C2=CC3=N4C(=C(CCC(=O)O)C3(C)CC(=O)O)CC5(C)C(=C(CCC(=O)O)C6=N5[Co]47N2C1=C8=C(CC(=O)O)C(C)(CCC(=O)O)C(=N78)C6)CC(=O)O

> <MMDid>
40791

> <Molecular_Formula>
C43H50CoN4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.2553862

$$$$

  SciTegic01210911002D

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 63 64  1  0
 63 65  2  0
M  END
> <Source_Id>
17415

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobalt-precorrin-4"

> <Canonical_Smiles>
CC1OC(=O)CC2(C)C(CCC(=O)O)C3=CC4=N5C(=C(CCC(=O)O)C4(C)CC(=O)O)Cc6c(CC(=O)O)c(CCC(=O)O)c7CC8=N9C(=C(CC(=O)O)C8(C)CCC(=O)O)C12N3[Co]59n67

> <MMDid>
40792

> <Molecular_Formula>
C44H50CoN4O16

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.2553862

$$$$

  SciTegic01210911002D

 64 71  0  0  0  0            999 V2000
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 59 40  1  0
 59 27  2  3
 58  4  1  0
 41 60  1  0
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 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Source_Id>
17418

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobyrinate"

> <Canonical_Smiles>
CC1=C2C(CCC(=O)O)C(C)(C)C3=N2[Co]45N6=C1C(C)(CCC(=O)O)C(CC(=O)O)C6C7(C)N4=C(C(CCC(=O)O)C7(C)CC(=O)O)C(=C8N5=C(C3)C(CCC(=O)O)C8(C)CC(=O)O)C

> <MMDid>
40793

> <Molecular_Formula>
C45H60CoN4O14

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
939.3438062

$$$$

  SciTegic01210911002D

 64 71  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 Co  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
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 16 20  1  0
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 15 25  1  0
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 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 35 40  1  0
 40 41  1  0
 41 42  1  0
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 44 45  1  0
 44 46  2  0
 42 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
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 55  3  2  3
 55 56  1  0
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 57 41  1  0
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 58 59  1  0
 59 40  1  0
 59 27  1  0
 58  4  1  0
 41 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Source_Id>
17419

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobyrate"

> <Canonical_Smiles>
CC1=C2N3C(C(CC(=O)N)C2(C)CCC(=O)O)C4(C)N5=C(C(CCC(=O)N)C4(C)CC(=O)N)C(=C6N7=C(C=C8N(=C1C(CCC(=O)N)C8(C)C)[Co]357)C(CCC(=O)N)C6(C)CC(=O)N)C

> <MMDid>
40794

> <Molecular_Formula>
C45H65CoN10O8

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
10

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.4318852

$$$$

  SciTegic01210911002D

 54 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 24 26  1  0
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 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <Source_Id>
17447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"methanofuran c"

> <Canonical_Smiles>
OC(CC(C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N])c2)cc1)C(=O)O)C(=O)O

> <MMDid>
40795

> <Molecular_Formula>
C34H42N4O16

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
762.259586

$$$$

  SciTegic01210911002D

 54 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
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 15 10  1  0
 13 16  1  0
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 30 31  1  0
 31 32  1  0
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 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <Source_Id>
17448

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"methanofuran b"

> <Canonical_Smiles>
OC(=O)C([N])CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N])c2)cc1)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
40796

> <Molecular_Formula>
C34H42N6O14

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
758.275904

$$$$

  SciTegic01210911002D

 63 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 10  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 32  7  1  0
 31 33  1  0
 33  2  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 29 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 44 50  1  0
 50 28  1  0
 50 51  2  3
 51 52  1  0
 52 26  2  3
 52 53  1  0
 53 54  1  0
 54 25  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 53 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  END
> <Source_Id>
17464

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetrahydrocorphinate"

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2C=C3N4=C(C=C5C(CC(=O)O)C(CCC(=O)O)C6=CC7=N8C(CC1=N2[Ni]48N56)C(CC(=O)O)C7CCC(=O)O)C(CCC(=O)O)C3(C)CC(=O)N

> <MMDid>
40797

> <Molecular_Formula>
C42H53N6NiO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.2973269

$$$$

  SciTegic01210911002D

 63 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 13  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 43 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 49 55  1  0
 55 56  1  0
 56  3  1  0
 55 57  1  0
 57 42  2  3
 57 58  1  0
 58 14  1  0
 58  4  1  0
 58 59  1  0
 59 40  1  0
 59 28  2  3
  3 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63  2  1  0
M  END
> <Source_Id>
17465

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"factor F430 seco-precursor"

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2CC34NC(=O)CC3(C)C(CCC(=O)O)C5=N4[Ni]67N8C(=CC9=N6C(CC1=N27)C(CC(=O)O)C9CCC(=O)O)C(CCC(=O)O)C(CC(=O)O)C8=C5

> <MMDid>
40798

> <Molecular_Formula>
C42H53N6NiO14

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.2973269

$$$$

  SciTegic01210911002D

 63 70  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Ni  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  5 12  1  0
 12 13  2  3
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 40 41  1  0
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 50 51  1  0
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 56  3  2  3
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 58  4  1  0
 58 59  1  0
 59 40  1  0
 59 28  2  3
  2 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
M  END
> <Source_Id>
17466

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dihydrocorphinate"

> <Canonical_Smiles>
CC1(CC(=O)N)C(CCC(=O)O)C2=N3C1=CC4C(CC(=O)O)C(CCC(=O)O)C5=N4[Ni]36N7C(=C5)C(CCC(=O)O)C(CC(=O)O)C7=CC8=N6C(=C2)C(C)(CC(=O)N)C8CCC(=O)O

> <MMDid>
40799

> <Molecular_Formula>
C42H51N6NiO14

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
1

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.2816769

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 14 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  1  1  0
  1 24  1  0
M  END
> <Source_Id>
17469

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-myo-inositol (1,2,6) trisphosphate"

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

> <MMDid>
40800

> <Molecular_Formula>
C6H15O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.962386

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 21  1  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  1 28  1  0
M  END
> <Source_Id>
17470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-myo-inositol (1,4,5,6)-tetrakisphosphate"

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O

> <MMDid>
40801

> <Molecular_Formula>
C6H16O18P4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.928718

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
M  END
> <Source_Id>
17474

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-myo-inositol (3,4)-bisphosphate"

> <Canonical_Smiles>
OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O

> <MMDid>
40802

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <Source_Id>
17479

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-guanidino-1-deoxy-scyllo-inositol 4-phosphate"

> <Canonical_Smiles>
OC1C(O)C(OP(=O)(O)O)C(O)C(O)C1NC(=N)[N]

> <MMDid>
40803

> <Molecular_Formula>
C7H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.051854

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  2
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
M  END
> <Source_Id>
17535

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"lactulose"

> <Canonical_Smiles>
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O

> <MMDid>
40804

> <Molecular_Formula>
C12H22O11

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.116215

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  END
> <Source_Id>
17616

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:2-18:3-PC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40805

> <Molecular_Formula>
C44H79NO8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.554331

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17617

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:1-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40806

> <Molecular_Formula>
C44H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.569981

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17618

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:1-18:2-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40807

> <Molecular_Formula>
C44H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

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0

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0

> <Nb_Count>
0

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0

> <Tc_Count>
0

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0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

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0

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0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

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0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

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0

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0

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0

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0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.585631

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
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M  END
> <Source_Id>
17619

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:3-18:2-PC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40808

> <Molecular_Formula>
C44H79NO8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.554331

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
M  END
> <Source_Id>
17620

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:3-18:1-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40809

> <Molecular_Formula>
C44H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.569981

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source_Id>
17621

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:2-18:1-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40810

> <Molecular_Formula>
C44H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.585631

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
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 51 52  1  0
M  END
> <Source_Id>
17622

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16:0-18:1-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
40811

> <Molecular_Formula>
C42H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.585631

$$$$

  SciTegic01210911002D

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  1  2  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 13 33  1  0
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 39 40  1  0
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 45 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  0
M  END
> <Source_Id>
17623

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16:0-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40812

> <Molecular_Formula>
C42H79NO8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.554331

$$$$

  SciTegic01210911002D

 56 55  0  0  0  0            999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
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  8  9  1  0
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 10 11  1  0
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 29 30  1  0
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 31 32  1  0
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 33 34  1  0
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 49 50  1  0
 50 51  1  0
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 55 56  1  0
M  END
> <Source_Id>
17624

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20:0-18:2-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40813

> <Molecular_Formula>
C46H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
814.632581

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
17625

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16:0-18:2-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40814

> <Molecular_Formula>
C42H81NO8P

> <H_Count>
81

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0

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0

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0

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42

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <NN_Count>
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> <FormalCharge>
0

> <accurate_mass>
758.569981

$$$$

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M  END
> <Source_Id>
17626

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"22:0-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40815

> <Molecular_Formula>
C48H91NO8P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <U_Count>
0

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0

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0

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0

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0

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0

> <Cf_Count>
0

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0

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0

> <Md_Count>
0

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0

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0

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0

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0

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0

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0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.648231

$$$$

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M  END
> <Source_Id>
17627

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"22:1-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40816

> <Molecular_Formula>
C48H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

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1

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8

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0

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0

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0

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0

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0

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0

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1

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0

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0

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0

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0

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0

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0

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0

> <V_Count>
0

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0

> <Mn_Count>
0

> <Fe_Count>
0

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0

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0

> <Cu_Count>
0

> <Zn_Count>
0

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0

> <Ge_Count>
0

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0

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0

> <Br_Count>
0

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0

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0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

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0

> <Nd_Count>
0

> <Pm_Count>
0

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0

> <Eu_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Pt_Count>
0

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0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
838.632581

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"22:2-18:3-PC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40817

> <Molecular_Formula>
C48H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

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1

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8

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0

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0

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0

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0

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0

> <Si_Count>
0

> <P_Count>
1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

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0

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0

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0

> <V_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Pm_Count>
0

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0

> <Eu_Count>
0

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0

> <Tb_Count>
0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

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0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

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0

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0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

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0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.616931

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17629

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:0-18:1-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
40818

> <Molecular_Formula>
C44H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

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8

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0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Cf_Count>
0

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0

> <Fm_Count>
0

> <Md_Count>
0

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0

> <Lr_Count>
0

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0

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0

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0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
788.616931

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17630

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16:1-18:3-PC"

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40819

> <Molecular_Formula>
C42H77NO8P

> <H_Count>
77

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0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

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42

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1

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8

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0

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0

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0

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0

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0

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.538681

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17631

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:0-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40820

> <Molecular_Formula>
C44H83NO8P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.585631

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
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M  END
> <Source_Id>
17632

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:0-18:2-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40821

> <Molecular_Formula>
C44H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

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0

> <Hf_Count>
0

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0

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0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.601281

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17633

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20:1-18:2-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40822

> <Molecular_Formula>
C46H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

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46

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1

> <O_Count>
8

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0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
812.616931

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17634

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20:0-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40823

> <Molecular_Formula>
C46H87NO8P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
812.616931

$$$$

  SciTegic01210911002D

 56 55  0  0  0  0            999 V2000
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M  END
> <Source_Id>
17635

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20:1-18:3-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40824

> <Molecular_Formula>
C46H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
810.601281

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
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M  END
> <Source_Id>
17636

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:3-18:3-PC"

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40825

> <Molecular_Formula>
C44H77NO8P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
778.538681

$$$$

  SciTegic01210911002D

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 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source_Id>
17637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:1-18:1-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
40826

> <Molecular_Formula>
C44H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.601281

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
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 39 40  1  0
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 41 42  1  0
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 49 50  1  0
 50 51  1  0
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 53 54  1  0
M  END
> <Source_Id>
17638

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18:2-18:2-PC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40827

> <Molecular_Formula>
C44H81NO8P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
782.569981

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
17639

> <Source>
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> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20:2-18:2-PC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40828

> <Molecular_Formula>
C46H85NO8P

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85

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0

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0

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0

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0

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0

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0

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> <accurate_mass>
810.601281

$$$$

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M  END
> <Source_Id>
17640

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20:2-18:3-PC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <MMDid>
40829

> <Molecular_Formula>
C46H83NO8P

> <H_Count>
83

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0

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0

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0

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0

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46

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1

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8

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0

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0

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <*_Count>
0

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0

> <accurate_mass>
808.585631

$$$$

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M  END
> <Source_Id>
17641

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"22:1-18:1-PC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

> <MMDid>
40830

> <Molecular_Formula>
C48H93NO8P

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93

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.663881

$$$$

  SciTegic01210911002D

 58 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 11 14  1  0
  2 15  1  0
 15 16  1  0
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 18 19  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
 35 36  1  0
 36 37  2  0
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 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END
> <Source_Id>
17642

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"22:0-18:2-PC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

> <MMDid>
40831

> <Molecular_Formula>
C48H93NO8P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.663881

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
M  END
> <Source_Id>
17704

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-18:3-lysoPC"

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40832

> <Molecular_Formula>
C26H49NO7P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
518.324666

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source_Id>
17705

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-18:1-lysoPC"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40833

> <Molecular_Formula>
C26H53NO7P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.355966

$$$$

  SciTegic01210911002D

 33 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <Source_Id>
17706

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-16:1-lysoPC"

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40834

> <Molecular_Formula>
C24H49NO7P

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.324666

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source_Id>
17707

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-18:0-lysoPC"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40835

> <Molecular_Formula>
C26H55NO7P

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.371616

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <Source_Id>
17708

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-18:2-lysoPC"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40836

> <Molecular_Formula>
C26H51NO7P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.340316

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
M  END
> <Source_Id>
17719

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"monothiocarbonate"

> <Canonical_Smiles>
OC(=S)O

> <MMDid>
40837

> <Molecular_Formula>
CH2O2S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
77.977551

$$$$

  SciTegic01210911002D

 54 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 34  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source_Id>
17729

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"ferric coprogen"

> <Canonical_Smiles>
CC(=O)NC(CCCN(O)C(=O)C=C(C)CCO)C(=O)OCCC(=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O)C

> <MMDid>
40838

> <Molecular_Formula>
C35H56N6O13

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.390539

$$$$

  SciTegic01210911002D

 64 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 29  1  0
 35 37  1  0
 37 38  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 40  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 41 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  2  3
 61 62  1  0
 61 63  1  0
 63 64  2  3
 64 56  1  0
M  END
> <Source_Id>
17737

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"celosianin II"

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC2C(O)C(O)C(OC2OC3C(O)C(O)C(CO)OC3Oc4cc5CC(C(=O)O)N(=CC=C6CC(NC(=C6)C(=O)O)C(=O)O)c5cc4O)C(=O)O)ccc1O

> <MMDid>
40839

> <Molecular_Formula>
C40H43N2O22

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
903.230753

$$$$

  SciTegic01210911002D

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
17738

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"celosianin I"

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC(C(=O)O)N(=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)c3cc2O)C(OC5OC(C(O)C(O)C5OC(=O)C=Cc6ccc(O)cc6)C(=O)O)C(O)C1O

> <MMDid>
40840

> <Molecular_Formula>
C39H41N2O21

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.220188

$$$$

  SciTegic01210911002D

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 28 21  2  3
M  END
> <Source_Id>
17739

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dopaxanthin quinone"

> <Canonical_Smiles>
OC(=O)C(CC1=CC(=O)C(=O)C=C1)N=CC=C2CC(NC(=C2)C(=O)O)C(=O)O

> <MMDid>
40841

> <Molecular_Formula>
C18H16N2O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.090668

$$$$

  SciTegic01210911002D

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  1  2  1  0
  2  3  2  3
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  4  5  2  3
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 11  3  1  0
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 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 21  1  0
M  END
> <Source_Id>
17740

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dopaxanthin"

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)c(O)c1)N=CC=C2CC(NC(=C2)C(=O)O)C(=O)O

> <MMDid>
40842

> <Molecular_Formula>
C18H18N2O8

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.106318

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
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  6  7  1  0
  6  8  2  0
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 10 11  1  0
 11  3  1  0
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 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  3
 27 21  1  0
M  END
> <Source_Id>
17741

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"portulacaxanthin II"

> <Canonical_Smiles>
OC(=O)C(Cc1ccc(O)cc1)N=CC=C2CC(NC(=C2)C(=O)O)C(=O)O

> <MMDid>
40843

> <Molecular_Formula>
C18H18N2O7

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.111403

$$$$

  SciTegic01210911002D

 51 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 29  1  0
 35 37  1  0
 37 38  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 40  1  0
M  END
> <Source_Id>
17742

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"amaranthin"

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC(C(=O)O)N(=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)c3cc2O)C(OC5OC(C(O)C(O)C5O)C(=O)O)C(O)C1O

> <MMDid>
40844

> <Molecular_Formula>
C30H35N2O19

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
727.183408

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  2
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 15  1  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 26  1  0
M  END
> <Source_Id>
17743

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cyclo-dopa glucuronylglucoside"

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC([N]c3cc2O)C(=O)O)C(OC4OC(C(O)C(O)C4O)C(=O)O)C(O)C1O

> <MMDid>
40845

> <Molecular_Formula>
C21H26NO15

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
532.130249

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  2
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
M  END
> <Source_Id>
17744

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cyclo-dopa 5-O-glucoside"

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC([N]c3cc2O)C(=O)O)C(O)C(O)C1O

> <MMDid>
40846

> <Molecular_Formula>
C15H18NO9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.098159

$$$$

  SciTegic01210911002D

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  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
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  1 15  2  3
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 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
M  END
> <Source_Id>
17745

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gomphrenin I"

> <Canonical_Smiles>
OCC1OC(Oc2cc3c(CC(C(=O)O)N3=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)cc2O)C(O)C(O)C1O

> <MMDid>
40847

> <Molecular_Formula>
C24H27N2O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.151318

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 16  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 29  1  0
M  END
> <Source_Id>
17746

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"betanin"

> <Canonical_Smiles>
OCC1OC(Oc2cc3CC(C(=O)O)N(=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)c3cc2O)C(O)C(O)C1O

> <MMDid>
40848

> <Molecular_Formula>
C24H27N2O13

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.151318

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  3
 22 15  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  3
 28 21  1  0
M  END
> <Source_Id>
17747

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"betanidin"

> <Canonical_Smiles>
OC(=O)C1CC(=CC=N2C(Cc3cc(O)c(O)cc23)C(=O)O)C=C(N1)C(=O)O

> <MMDid>
40849

> <Molecular_Formula>
C18H17N2O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.098493

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 18  1  0
M  END
> <Source_Id>
17753

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"betaxanthin"

> <Canonical_Smiles>
COc1cc(CCN=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)ccc1O

> <MMDid>
40850

> <Molecular_Formula>
C18H20N2O6

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.132138

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 16  1  0
M  END
> <Source_Id>
17755

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-descarboxy-betanidin"

> <Canonical_Smiles>
OC(=O)C1CC(=CC=N2CCc3cc(O)c(O)cc23)C=C(N1)C(=O)O

> <MMDid>
40851

> <Molecular_Formula>
C17H17N2O6

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.108663

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 15  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  2  3
M  END
> <Source_Id>
17757

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"betanidin quinone"

> <Canonical_Smiles>
OC(=O)C1CC(=CC=N2C(CC3=CC(=O)C(=O)C=C23)C(=O)O)C=C(N1)C(=O)O

> <MMDid>
40852

> <Molecular_Formula>
C18H15N2O8

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.082843

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 13  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 25  1  0
 24 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 23  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  2  3
 41 34  1  0
 40 42  1  0
M  END
> <Source_Id>
18043

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cyanidin 3-O-rhamnosylglucoside"

> <Canonical_Smiles>
CC1OC(OCC2OC(OC3=C(O=C4C=C(O)C=C(O)C4=C3)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O

> <MMDid>
40853

> <Molecular_Formula>
C27H31O15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
595.1663

$$$$

  SciTegic01210911002D

 54 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16  9  1  0
  6 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  END
> <Source_Id>
18131

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-methylene-tetrahydromethanopterin"

> <Canonical_Smiles>
CC1NC2=C(N3CN(C(C)C13)c4ccc(CC(O)C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)cc4)C(=O)[NH]=C(N)N2

> <MMDid>
40854

> <Molecular_Formula>
C31H46N6O16P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.270796

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  3
 10 11  1  0
 11 12  2  3
 12  4  1  0
M  END
> <Source_Id>
18161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"pyrimidine-2,6-bis(thiocarboxylate)"

> <Canonical_Smiles>
SC(=O)c1cccc(n1)C(=O)S

> <MMDid>
40855

> <Molecular_Formula>
C7H5NO2S2

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.976171

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  1  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source_Id>
18232

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"methyl parathion"

> <Canonical_Smiles>
COP(=S)(OC)Oc1ccc(cc1)N(=O)O

> <MMDid>
40856

> <Molecular_Formula>
C8H11NO5PS

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.009557

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  2  0
M  END
> <Source_Id>
18245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(R)-hydroxypropyl-CoM"

> <Canonical_Smiles>
CC(O)CSCCS(=O)(=O)O

> <MMDid>
40857

> <Molecular_Formula>
C5H12O4S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.017702

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 28  1  0
 30 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  2  3
 41 42  1  0
 42 43  2  3
 43 35  1  0
  1 44  1  0
M  END
> <Source_Id>
18325

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-acetylpyridine-NAD"

> <Canonical_Smiles>
CC(=O)C1=CC=CN(=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
40858

> <Molecular_Formula>
C22H29N6O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
663.121703

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
 10 11  1  0
M  END
> <Source_Id>
18334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,6-dihydroxybenzoate"

> <Canonical_Smiles>
OC(=O)c1c(O)cccc1O

> <MMDid>
40859

> <Molecular_Formula>
C7H6O4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.02661

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <Source_Id>
18337

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxy-6-oxohepta-2,4-dienoate"

> <Canonical_Smiles>
CC(=O)C(=CC=C(O)C(=O)O)C

> <MMDid>
40860

> <Molecular_Formula>
C8H10O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
170.05791

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9  2  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
  1 20  2  0
M  END
> <Source_Id>
18344

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-methylinosine"

> <Canonical_Smiles>
CN1C=N(C2OC(CO)C(O)C2O)C3=C1C(=O)N=CN3

> <MMDid>
40861

> <Molecular_Formula>
C11H15N4O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.104246

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  1  1  0
  3  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10  2  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 12  1  0
  1 21  2  0
M  END
> <Source_Id>
18345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-methylguanosine"

> <Canonical_Smiles>
CN1C=N(C2OC(CO)C(O)C2O)C3=C1C(=O)N=C(N)N3

> <MMDid>
40862

> <Molecular_Formula>
C11H16N5O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.115145

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  3
 25 18  1  0
M  END
> <Source_Id>
18364

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"miraxanthin V"

> <Canonical_Smiles>
OC(=O)C1CC(=CC=NCCc2ccc(O)c(O)c2)C=C(N1)C(=O)O

> <MMDid>
40863

> <Molecular_Formula>
C17H18N2O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.116488

$$$$

  SciTegic01210911002D

 65 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 29  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 28  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  1  0
 47 48  2  0
 46 49  2  3
 49 43  1  0
 49 50  1  0
 50 51  1  0
 45 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 27  2  3
 57 59  1  0
 59 26  1  0
 59 60  1  0
 55 61  1  0
 61 62  1  0
 61 63  2  3
 63 53  1  0
 63 64  1  0
 64 65  2  0
M  END
> <Source_Id>
18373

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"pheophytin b"

> <Canonical_Smiles>
CCC1=C(C=O)C2=NC1=CC3=C(C)C4C(=O)C(C(=O)OC)C(=C4N3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
40864

> <Molecular_Formula>
C55H72N4O6

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.545186

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
18374

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"protochlorophyll a"

> <Canonical_Smiles>
CCC1=C(C)C2=NC1=CC3=C(C)C4=C(O)C(C(=O)OC)C(=C5NC(=CC6=NC(=C2)C(=C6C)C=C)C(=C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C4=N3

> <MMDid>
40865

> <Molecular_Formula>
C55H72N4O5

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.550271

$$$$

  SciTegic01210911002D

 56 63  0  0  0  0            999 V2000
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 31 32  1  0
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 36 40  1  0
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 49 50  2  3
 50 45  1  0
  1 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 51  1  0
M  END
> <Source_Id>
18387

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nitroblue tetrazolium"

> <Canonical_Smiles>
COc1cc(ccc1N2=NC(=NN2c3ccc(cc3)N(=O)O)c4ccccc4)c5ccc(c(OC)c5)N6=NC(=NN6c7ccc(cc7)N(=O)O)c8ccccc8

> <MMDid>
40866

> <Molecular_Formula>
C40H32N10O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.25063

$$$$

  SciTegic01210911002D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0 15
M  END
> <Source_Id>
18404

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"ammonium persulfate"

> <Canonical_Smiles>
[N]

> <MMDid>
40867

> <Molecular_Formula>
N

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
14.003074

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <Source_Id>
18417

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"metabisulfite"

> <Canonical_Smiles>
OS(=O)S(=O)(=O)O

> <MMDid>
40868

> <Molecular_Formula>
H2O5S2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.934367

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
  8  2  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  3  1  0
 15 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
M  END
> <Source_Id>
18439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-beta-scymnol sulfate"

> <Canonical_Smiles>
CC(CCC(O)C(CO)COS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <MMDid>
40869

> <Molecular_Formula>
C27H48O9S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.301906

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8  1  1  0
  1 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  3
 16 17  1  0
 17 18  2  3
 18 10  1  0
M  END
> <Source_Id>
18446

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(beta-D ribofuranosyl)nicotinamide"

> <Canonical_Smiles>
NC(=O)C1=CC=CN(=C1)C2OC(CO)C(O)C2O

> <MMDid>
40870

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.098098

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Hg  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
M  END
> <Source_Id>
18497

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sec-butylmercuric bromide"

> <Canonical_Smiles>
CCC(C)[Hg]

> <MMDid>
40871

> <Molecular_Formula>
C4H9Hg

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.03624

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
18511

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"vigabatrin"

> <Canonical_Smiles>
OC(=O)CCC([N])C=C

> <MMDid>
40872

> <Molecular_Formula>
C6H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.063329

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 15  1  0
M  END
> <Source_Id>
18565

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"phosphon D"

> <Canonical_Smiles>
CCCCP(CCCC)(CCCC)Cc1ccc(Cl)cc1Cl

> <MMDid>
40873

> <Molecular_Formula>
C19H33Cl2P

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.16969242

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  3
 10  2  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <Source_Id>
18566

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"amo-1618"

> <Canonical_Smiles>
CC(C)c1cc(c(C)cc1OC(=O)N2CCCCC2)N(C)(C)C

> <MMDid>
40874

> <Molecular_Formula>
C19H31N2O2

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
319.238553

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  END
> <Source_Id>
18567

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cycocel"

> <Canonical_Smiles>
CN(C)(C)CCCl

> <MMDid>
40875

> <Molecular_Formula>
C5H13ClN

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.07365171

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  1  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
18604

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nicotinate riboside"

> <Canonical_Smiles>
OCC1OC(C(O)C1O)N2=CC(=CC=C2)C(=O)O

> <MMDid>
40876

> <Molecular_Formula>
C11H14NO6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.082114

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11  1  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source_Id>
18648

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-methylamine-furan"

> <Canonical_Smiles>
OP(=O)(O)OCc1coc(C[N])c1

> <MMDid>
40877

> <Molecular_Formula>
C6H8NO5P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.014011

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source_Id>
18653

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-[N-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan"

> <Canonical_Smiles>
NC(CCC(=O)NCCc1ccc(OCc2coc(C[N])c2)cc1)C(=O)O

> <MMDid>
40878

> <Molecular_Formula>
C19H23N3O5

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
373.163772

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <Source_Id>
18656

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"p-(beta-aminoethyl)phenoxy-methyl-2-(aminomethyl)furan"

> <Canonical_Smiles>
[N]CCc1ccc(OCc2coc(C[N])c2)cc1

> <MMDid>
40879

> <Molecular_Formula>
C14H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.105528

$$$$

  SciTegic01210911002D

 36 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <Source_Id>
18657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-[N-gamma-L-glutamyl-gamma-L-glutamyl-)-p-(beta-aminoethyl)phenoxy-methyl]-2-(aminomethyl)furan"

> <Canonical_Smiles>
NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N])c2)cc1)C(=O)O)C(=O)O

> <MMDid>
40880

> <Molecular_Formula>
C24H30N4O8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.206366

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 25 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 42 34  1  0
  1 43  2  0
M  END
> <Source_Id>
18710

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15,16-dihydrobiliverdin"

> <Canonical_Smiles>
CC1=C(C=C)C(=O)NC1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(=O)O)C(=C2C)CCC(=O)O

> <MMDid>
40881

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  2  3
 12 13  1  0
 13  1  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <Source_Id>
18724

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-[3-carboxy-3-(methylammonio)propyl]-L-histidine"

> <Canonical_Smiles>
CNC(CCc1nc(CC(N)C(=O)O)c[nH]1)C(=O)O

> <MMDid>
40882

> <Molecular_Formula>
C11H18N4O4

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.132806

$$$$

  SciTegic01210911002D

 65 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 34  1  0
 36 39  1  0
 39 40  1  0
 39 41  2  3
 41 42  1  0
 42 43  2  3
 43 35  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 45  1  0
 50 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 58 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 62 65  1  0
M  END
> <Source_Id>
18725

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2'-(5''-triphosphoribosyl)-3'-dephospho-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(OC2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)C1O)n3cnc4c(N)ncnc34)C(O)C(=O)NCCC(=O)NCCS

> <MMDid>
40883

> <Molecular_Formula>
C26H46N7O26P5S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.090139

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  END
> <Source_Id>
18781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-hydroxy-N6,N6,N6-trimethyl-L-lysine"

> <Canonical_Smiles>
CN(C)(C)CCCC(O)C(N)C(=O)O

> <MMDid>
40884

> <Molecular_Formula>
C9H21N2O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
205.155218

$$$$

  SciTegic01210911002D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7  1  1  0
  3 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 11  2  3
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 35  1  0
  1 44  2  0
M  END
> <Source_Id>
18804

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3Z)-phycocyanobilin"

> <Canonical_Smiles>
CCC1=C(C)C(=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(C)(C)C4=CC)c(C)c3CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O

> <MMDid>
40885

> <Molecular_Formula>
C34H40N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
600.294786

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  4 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 11  2  3
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  2  0
 38 42  1  0
 42 43  1  0
M  END
> <Source_Id>
18805

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3Z)-phycoerythrobilin"

> <Canonical_Smiles>
CCC1=C(C)C(CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(C)C4=CC)c(C)c3CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O

> <MMDid>
40886

> <Molecular_Formula>
C33H40N4O6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.294786

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9  5  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  3
 15  6  1  0
M  END
> <Source_Id>
18865

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-hydroxy-2-oxindole-3-acetic-acid"

> <Canonical_Smiles>
OC(=O)CC1C(=O)Nc2c(O)cccc12

> <MMDid>
40887

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  3
 17 18  1  0
 18 19  2  3
 19 10  1  0
M  END
> <Source_Id>
18911

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide"

> <Canonical_Smiles>
CC1=N(Cc2cnc(C)nc2N)C=CC=C1CCO

> <MMDid>
40888

> <Molecular_Formula>
C14H19N4O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.155886

$$$$

  SciTegic01210911002D

 55 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 10  2  3
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  2  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 29  1  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 45 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 43  1  0
  1 55  2  0
M  END
> <Source_Id>
18935

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"bilirubin-glucuronoside"

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)OC5OC(C(O)C(O)C5O)C(=O)O)c(CCC(=O)O)c2C)NC1=O

> <MMDid>
40889

> <Molecular_Formula>
C39H44N4O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.295576

$$$$

  SciTegic01210911002D

 44 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  0
 10 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 36  1  0
 41 28  2  3
 39 42  1  0
 42 43  2  3
 43 44  1  0
 44  6  2  3
 43  3  1  0
M  END
> <Source_Id>
18952

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"chlorophyllide"

> <Canonical_Smiles>
CCC1=C(C)C2=NC1=CC3=C(C)C4=C(O)C(C(=O)OC)C(=C4N3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C)C5CCC(=O)O

> <MMDid>
40890

> <Molecular_Formula>
C35H36N4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
592.268571

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  3
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  3
 16  6  1  0
  4 17  1  0
 17 18  2  3
 18 19  1  0
 19  1  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 17  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <Source_Id>
18954

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-cis-N-methyl-canadine"

> <Canonical_Smiles>
COc1ccc2CC3c4cc5OCOc5cc4CCN3(C)Cc2c1OC

> <MMDid>
40891

> <Molecular_Formula>
C21H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.170534

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <Source_Id>
18968

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nitroglycerin"

> <Canonical_Smiles>
ON(=O)OCC(CON(=O)O)ON(=O)O

> <MMDid>
40892

> <Molecular_Formula>
C3H8N3O9

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.026057

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
18969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,2-dinitroglycerol"

> <Canonical_Smiles>
OCC(CON(=O)O)ON(=O)O

> <MMDid>
40893

> <Molecular_Formula>
C3H8N2O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.033153

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source_Id>
18970

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,3-dinitroglycerol"

> <Canonical_Smiles>
OC(CON(=O)O)CON(=O)O

> <MMDid>
40894

> <Molecular_Formula>
C3H8N2O7

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.033153

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
18971

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-mononitroglycerol"

> <Canonical_Smiles>
OCC(CO)ON(=O)O

> <MMDid>
40895

> <Molecular_Formula>
C3H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.040249

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source_Id>
18972

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-mononitroglycerol"

> <Canonical_Smiles>
OCC(O)CON(=O)O

> <MMDid>
40896

> <Molecular_Formula>
C3H8NO5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.040249

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  2  3
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  2  3
 17 18  1  0
 18 11  2  3
M  END
> <Source_Id>
19008

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide"

> <Canonical_Smiles>
NC(=O)C(=Cc1oc(cc1)N(=O)O)c2occc2

> <MMDid>
40897

> <Molecular_Formula>
C11H9N2O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.051148

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  3  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18  1  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <Source_Id>
19016

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nicotine-Glucuronide"

> <Canonical_Smiles>
CN1CCCC1C2=CN(=CC=C2)C3OC(C(O)C(O)C3O)C(=O)O

> <MMDid>
40898

> <Molecular_Formula>
C16H23N2O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.155613

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  3  0
  2  3  2  0
M  END
> <Source_Id>
19018

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sodium azide"

> <Canonical_Smiles>
N=N#N

> <MMDid>
40899

> <Molecular_Formula>
HN3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
43.017047

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cr  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <Source_Id>
19090

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"chromate"

> <Canonical_Smiles>
O[Cr](=O)(=O)O

> <MMDid>
40900

> <Molecular_Formula>
CrH2O4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
1

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.9358219

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 V   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  2  0
M  END
> <Source_Id>
19102

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"vanadate"

> <Canonical_Smiles>
O[V](=O)=O

> <MMDid>
40901

> <Molecular_Formula>
HO3V

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
98.9397328

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  2  3
M  END
> <Source_Id>
19141

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(3-aminopropyl)-pyrrolinium"

> <Canonical_Smiles>
NCCCN1=CCCC1

> <MMDid>
40902

> <Molecular_Formula>
C7H15N2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.123523

$$$$

  SciTegic01210911002D

 64 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 48 54  1  0
 54 55  1  0
 55  3  2  3
 55 56  1  0
 54 57  2  3
 57 41  1  0
 57 58  1  0
 58 14  1  0
 58 59  1  0
 59 40  1  0
 59 27  1  0
 58  4  1  0
 41 60  1  0
  2 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
M  END
> <Source_Id>
19150

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cob(I)yrinate a,c-diamide"

> <Canonical_Smiles>
CC1=C2N3C(C(CC(=O)O)C2(C)CCC(=O)O)C4(C)N5=C(C(CCC(=O)O)C4(C)CC(=O)N)C(=C6N7=C(C=C8N(=C1C(CCC(=O)O)C8(C)C)[Co]357)C(CCC(=O)O)C6(C)CC(=O)N)C

> <MMDid>
40903

> <Molecular_Formula>
C45H61CoN6O12

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.3679492

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
M  END
> <Source_Id>
19211

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dioxindole-3-acetate"

> <Canonical_Smiles>
OC(=O)CC1(O)C(=O)Nc2ccccc12

> <MMDid>
40904

> <Molecular_Formula>
C10H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
207.053159

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  3
 11  1  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Source_Id>
19212

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"diphthamide"

> <Canonical_Smiles>
CN(C)(C)C(CCc1ncc(CC(N)C(=O)O)[nH]1)C(=O)N

> <MMDid>
40905

> <Molecular_Formula>
C13H24N5O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.187915

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
19245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"glutathione-sulfite"

> <Canonical_Smiles>
NC(CCC(=O)NC(CSS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
40906

> <Molecular_Formula>
C10H17N3O9S2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.040624

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source_Id>
19253

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"hydrosulfite"

> <Canonical_Smiles>
OS(=O)S(=O)O

> <MMDid>
40907

> <Molecular_Formula>
H2O4S2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.939452

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <Source_Id>
19269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"iodoacetate"

> <Canonical_Smiles>
OC(=O)CI

> <MMDid>
40908

> <Molecular_Formula>
C2H3IO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.917773

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
M  END
> <Source_Id>
19314

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"methyl-acetylphosphonate"

> <Canonical_Smiles>
COP(=O)(O)C(=O)C

> <MMDid>
40909

> <Molecular_Formula>
C3H7O4P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.008197

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source_Id>
19349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"n(alpha),n(alpha),n(alpha)-trimethyl-L-histidine"

> <Canonical_Smiles>
CN(C)(C)C(Cc1cnc[nH]1)C(=O)O

> <MMDid>
40910

> <Molecular_Formula>
C9H16N3O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
198.124252

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  3
  8  9  1  0
  9 10  2  3
 10  2  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  1  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
M  END
> <Source_Id>
19350

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nicotinate nucleotide"

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)N2=CC(=CC=C2)C(=O)O

> <MMDid>
40911

> <Molecular_Formula>
C11H15NO9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.048446

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  1  1  0
  4  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 12  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  1  0
M  END
> <Source_Id>
19356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O-1,4-alpha-L-dihydrostreptosyl-streptidine 6-phosphate"

> <Canonical_Smiles>
CC1OC(OC2C(O)C(OP(=O)(O)O)C(NC(=[N])N)C(O)C2NC(=[N])N)C(O)C1(O)CO

> <MMDid>
40912

> <Molecular_Formula>
C14H27N6O11P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.147546

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
M  END
> <Source_Id>
19368

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"penicillin G"

> <Canonical_Smiles>
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O

> <MMDid>
40913

> <Molecular_Formula>
C16H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.098729

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
M  END
> <Source_Id>
19422

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sn-3-glycerophosphocholine"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OCC(O)CO

> <MMDid>
40914

> <Molecular_Formula>
C8H21NO6P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.110651

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  2
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  1  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
M  END
> <Source_Id>
19426

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"streptidine 6-phosphate"

> <Canonical_Smiles>
NC(=[N])NC1C(O)C(O)C(OP(=O)(O)O)C(NC(=[N])N)C1O

> <MMDid>
40915

> <Molecular_Formula>
C8H17N6O7P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
6

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.089636

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  2  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  3
 15  1  1  0
 15 16  1  0
M  END
> <Source_Id>
19439

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tiron"

> <Canonical_Smiles>
Oc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
40916

> <Molecular_Formula>
C6H6O8S2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.950412

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 K   0  0
  1  2  3  0
  1  3  1  0
  3  4  1  0
M  END
> <Source_Id>
19461

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"KSCN"

> <Canonical_Smiles>
[K]SC#N

> <MMDid>
40917

> <Molecular_Formula>
CKNS

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
1

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.9388519

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 13  1  0
 20 22  1  0
 22 23  1  0
M  END
> <Source_Id>
19477

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sinapoyltartronate"

> <Canonical_Smiles>
COc1cc(C=CC(=O)OC(C(=O)O)C(=O)O)cc(OC)c1O

> <MMDid>
40918

> <Molecular_Formula>
C14H14O9

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.063785

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source_Id>
19492

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"xanthate"

> <Canonical_Smiles>
CCOC(=S)S

> <MMDid>
40919

> <Molecular_Formula>
C3H6OS2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
121.986007

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  7  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 15  1  0
 22 24  1  0
 24 25  1  0
  1 26  2  0
M  END
> <Source_Id>
19495

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-hydroxy-2-oxindole-3-aceate glucoside"

> <Canonical_Smiles>
OCC1OC(Oc2cccc3C(CC(=O)O)C(=O)Nc23)C(O)C(O)C1O

> <MMDid>
40920

> <Molecular_Formula>
C16H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.105984

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  3
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
19525

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(5-phosphoribosyl)imidazole-4-acetate"

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc(CC(=O)O)c2

> <MMDid>
40921

> <Molecular_Formula>
C10H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.05152

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
> <Source_Id>
19540

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trimethylaminoacetone"

> <Canonical_Smiles>
CC(=O)CN(C)(C)C

> <MMDid>
40922

> <Molecular_Formula>
C6H14NO

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
116.107539

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
M  END
> <Source_Id>
19554

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"hydroxypyridine N-oxide"

> <Canonical_Smiles>
OC1=CN(=CC=C1)O

> <MMDid>
40923

> <Molecular_Formula>
C5H6NO2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
112.039854

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  8 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <Source_Id>
19557

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"deacetoxycephalosporin C"

> <Canonical_Smiles>
CC1=C(N2C(SC1)C(NC(=O)CCCC([N])C(=O)O)C2=O)C(=O)O

> <MMDid>
40924

> <Molecular_Formula>
C14H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.083808

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
M  END
> <Source_Id>
19566

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"glucotropeolin"

> <Canonical_Smiles>
OCC1OC(SC(=NOS(=O)(=O)O)Cc2ccccc2)C(O)C(O)C1O

> <MMDid>
40925

> <Molecular_Formula>
C14H19NO9S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
409.050126

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  3
 17 18  1  0
 18 19  2  3
 19 10  1  0
M  END
> <Source_Id>
19573

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide"

> <Canonical_Smiles>
CC1=N(Cc2cnc(C)nc2O)C=CC=C1CCO

> <MMDid>
40926

> <Molecular_Formula>
C14H18N3O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.139902

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
M  END
> <Source_Id>
19613

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sodium diethyldithiocarbamate"

> <Canonical_Smiles>
NC(=S)S

> <MMDid>
40927

> <Molecular_Formula>
CH3NS2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
92.970691

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  6 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 11  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 23  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 25 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 35  1  0
 41 43  2  0
M  END
> <Source_Id>
19637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3Z)-phytochromobilin"

> <Canonical_Smiles>
CC=C1C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C

> <MMDid>
40928

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  1
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 13  1  0
 22 23  1  0
M  END
> <Source_Id>
19659

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"glucosaminyl-inositol"

> <Canonical_Smiles>
OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C([N])C(O)C1O

> <MMDid>
40929

> <Molecular_Formula>
C12H21NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.116549

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  2  3
  6  8  2  3
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  2  3
 18 19  1  0
 19  1  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <Source_Id>
19691

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4,21-dehydrogeissoschizine"

> <Canonical_Smiles>
COC(=O)C(C=O)C1CC2c3[nH]c4ccccc4c3CCN2=CC1=CC

> <MMDid>
40930

> <Molecular_Formula>
C21H23N2O3

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
351.170868

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
M  END
> <Source_Id>
19693

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-oxindole-3-acetate"

> <Canonical_Smiles>
OC(=O)CC1C(=O)Nc2ccccc12

> <MMDid>
40931

> <Molecular_Formula>
C10H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.058244

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  3  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  1  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 13  1  0
M  END
> <Source_Id>
19704

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2"

> <Canonical_Smiles>
COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1

> <MMDid>
40932

> <Molecular_Formula>
C16H16O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.10486

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <Source_Id>
19730

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetramethylammonium"

> <Canonical_Smiles>
CN(C)(C)C

> <MMDid>
40933

> <Molecular_Formula>
C4H12N

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.096974

$$$$

  SciTegic01210911002D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pd  0  0
M  END
> <Source_Id>
20055

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pd2+"

> <Canonical_Smiles>
[Pd]

> <MMDid>
40934

> <Molecular_Formula>
Pd

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
1

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
105.903483

$$$$

  SciTegic01210911002D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  1 20  2  0
  1 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Source_Id>
20228

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"crotonobetainyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCN(C)(C)C

> <MMDid>
40935

> <Molecular_Formula>
C28H48N8O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.207104

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 49  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  3
 56 57  1  0
 57 58  2  3
 58 50  1  0
M  END
> <Source_Id>
20229

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-carnitinyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CN(C)(C)C

> <MMDid>
40936

> <Molecular_Formula>
C28H50N8O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.217669

$$$$

  SciTegic01210911002D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 37  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 48  1  0
 50 53  1  0
 53 54  1  0
 53 55  2  3
 55 56  1  0
 56 57  2  3
 57 49  1  0
M  END
> <Source_Id>
20232

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gamma-butyrobetainyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCN(C)(C)C

> <MMDid>
40937

> <Molecular_Formula>
C28H50N8O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
895.222754

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  3
 13 14  1  0
 14 15  2  0
 14  7  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source_Id>
20242

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-methenyl-THF"

> <Canonical_Smiles>
NC1=[NH]C(=O)C2=C(NCC3CN(C=N23)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)N1

> <MMDid>
40938

> <Molecular_Formula>
C20H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.170983

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  3
  9  1  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 35  1  0
 37 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 43 44  2  3
 44 36  1  0
M  END
> <Source_Id>
20257

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NAD+"

> <Canonical_Smiles>
NC(=O)C1=CN(=CC=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
40939

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.116952

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
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 27 28  1  0
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 43 45  2  0
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 46 47  1  0
 47 48  2  3
 48 40  1  0
M  END
> <Source_Id>
20258

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NADP+"

> <Canonical_Smiles>
NC(=O)C1=CC=CN(=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
40940

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.083284

$$$$

  SciTegic01210911002D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
M  END
> <Source_Id>
20270

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"imino-group"

> <Canonical_Smiles>
C=N

> <MMDid>
40941

> <Molecular_Formula>
CH3N

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
29.026549

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <Source_Id>
20274

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"x-pyrophosphate-group"

> <Canonical_Smiles>
OP(=O)OP(=O)O

> <MMDid>
40942

> <Molecular_Formula>
H4O5P2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.953399

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mo  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <Source_Id>
20276

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"molybdate"

> <Canonical_Smiles>
O[Mo](=O)(=O)O

> <MMDid>
40943

> <Molecular_Formula>
H2MoO4

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.90212

$$$$

  SciTegic01210911002D

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Tl  0  0
M  END
> <Source_Id>
20279

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tl+"

> <Canonical_Smiles>
[Tl]

> <MMDid>
40944

> <Molecular_Formula>
Tl

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
1

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.974412

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  END
> <Source_Id>
20306

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-oxo-3-hydroxy-4-phosphobutanoate"

> <Canonical_Smiles>
OC(COP(=O)(O)O)C(=O)C(=O)O

> <MMDid>
40945

> <Molecular_Formula>
C4H7O8P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
213.987857

$$$$

  SciTegic01210911002D

 68 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17  6  1  0
 17 18  2  3
 18 19  1  0
 19  4  2  3
 19 20  1  0
 20  2  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 39 40  2  3
 40  5  1  0
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 39 41  1  0
 41  3  2  3
 41 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
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 45 47  1  0
 31 48  1  0
 30 49  1  0
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 51 52  1  0
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 49 54  1  0
 54 28  1  0
 54 55  1  0
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 56 57  1  0
 57 58  1  0
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 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 29  5  1  0
  2 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
M  END
> <Source_Id>
20331

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cobinamide"

> <Canonical_Smiles>
CC(O)CNC(=O)CCC1(C)C(CC(=O)N)C2N3C1=C(C)C4=N5C(=CC6=N7C(=C(C)C8=N([Co]357)C2(C)C(C)(CC(=O)N)C8CCC(=O)N)C(C)(CC(=O)N)C6CCC(=O)N)C(C)(C)C4CCC(=O)N

> <MMDid>
40946

> <Molecular_Formula>
C48H72CoN11O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.4897342

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <Source_Id>
20333

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-methyl-L-methionine"

> <Canonical_Smiles>
CS(C)CCC(N)C(=O)O

> <MMDid>
40947

> <Molecular_Formula>
C6H14NO2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.074525

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 10  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 28  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 35  1  0
 37 40  1  0
 40 41  1  0
 40 42  2  3
 42 43  1  0
 43 44  2  3
 44 36  1  0
M  END
> <Source_Id>
20344

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"deamido-NAD"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)N5=CC=CC(=C5)C(=O)O)C(O)C3O

> <MMDid>
40948

> <Molecular_Formula>
C21H27N6O15P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
6

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.100968

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  7  1  0
  9 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  2  3
 20 21  1  0
 21 22  2  3
 22 14  1  0
M  END
> <Source_Id>
20377

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nicotinamide mononucleotide"

> <Canonical_Smiles>
NC(=O)C1=CC=CN(=C1)C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
40949

> <Molecular_Formula>
C11H16N2O8P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.06443

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  2  3
 32 21  1  0
M  END
> <Source_Id>
20390

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,4-dinitrophenyl-S-glutathione"

> <Canonical_Smiles>
NC(CCC(=O)NC(CSc1ccc(cc1N(=O)O)N(=O)O)C(=O)NCC(=O)O)C(=O)O

> <MMDid>
40950

> <Molecular_Formula>
C16H21N5O10S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.100916

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 11  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 18  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  3
 25 26  1  0
 26 27  2  3
 27 19  1  0
M  END
> <Source_Id>
20391

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-adenosyl-4-methylthio-2-oxobutanoate"

> <Canonical_Smiles>
CS(CCC(=O)C(=O)O)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
40951

> <Molecular_Formula>
C15H20N5O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

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0

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0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.113431

$$$$

  SciTegic01210911002D

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  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
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 13  8  1  0
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 17 20  1  0
 20 21  1  0
 20 22  2  3
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 24 16  1  0
M  END
> <Source_Id>
20392

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-adenosyl-L-methioninamine"

> <Canonical_Smiles>
CS(CCCN)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
40952

> <Molecular_Formula>
C14H23N6O3S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
355.155235

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
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  6  7  2  3
  7  1  1  0
  6  8  1  0
  2  9  1  0
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 10 11  1  0
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 13 16  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source_Id>
20397

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"succinate-semialdehyde-thiamine PPi"

> <Canonical_Smiles>
CC1=C(CCOP(=O)(O)OP(=O)(O)OC(O)CCC(=O)O)SC=N1Cc2cnc(C)nc2N

> <MMDid>
40953

> <Molecular_Formula>
C16H25N4O10P2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.076666

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  7  2  3
 12  1  1  0
M  END
> <Source_Id>
20406

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"urate"

> <Canonical_Smiles>
OC1=NC2=C(NC(=O)N2)C(=O)N1

> <MMDid>
40954

> <Molecular_Formula>
C5H4N4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.028341

$$$$

  SciTegic01210911002D

 62 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
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 10 12  1  0
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 13 14  1  0
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 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
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 28 30  1  0
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 31 32  1  0
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 45 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 54 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
M  END
> <Source_Id>
20420

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetrahydrosarcinapterin"

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3NC4=C(NC3C)NC(=NC4=O)N

> <MMDid>
40955

> <Molecular_Formula>
C35H52N7O19P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.305565

$$$$

  SciTegic01210911002D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  1  1  0
 12 14  1  0
  8  1  2  3
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 46 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 55 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  END
> <Source_Id>
20421

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-methyl-tetrahydrosarcinapterin"

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3C(C)NC4=C(N3C)C(=O)N=C(N)N4

> <MMDid>
40956

> <Molecular_Formula>
C36H54N7O19P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.321215

$$$$

  SciTegic01210911002D

 55 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 16  7  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 34  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
M  END
> <Source_Id>
20422

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-formyl-tetrahydromethanopterin"

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3C(C)NC4=C(N3C=O)C(=O)[NH]=C(N)N4

> <MMDid>
40957

> <Molecular_Formula>
C31H46N6O17P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
805.265711

$$$$

  SciTegic01210911002D

 54 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9  3  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
 15  6  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 18  2  3
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 33  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  END
> <Source_Id>
20423

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-methyl-tetrahydromethanopterin"

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3C(C)NC4=C(N3C)C(=O)[NH]=C(N)N4

> <MMDid>
40958

> <Molecular_Formula>
C31H48N6O16P

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
791.286446

$$$$

  SciTegic01210911002D

 53 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 32  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
M  END
> <Source_Id>
20424

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetrahydromethanopterin"

> <Canonical_Smiles>
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C2O)cc1)C3NC4=C(NC3C)NC(=[NH]C4=O)N

> <MMDid>
40959

> <Molecular_Formula>
C30H46N6O16P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
6

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
777.270796

$$$$

  SciTegic01210911002D

 53 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
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 45 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
M  END
> <Source_Id>
20441

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"methanofuran a"

> <Canonical_Smiles>
OC(=O)CCC(C(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCc1ccc(OCc2coc(C[N])c2)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
40960

> <Molecular_Formula>
C34H42N4O15

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.264671

$$$$

  SciTegic01210911002D

 63 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  1  1  0
 15 17  1  0
 11  1  2  3
  8 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 33  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 46 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 55 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  END
> <Source_Id>
20445

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"methylene-tetrahydrosarcinapterin"

> <Canonical_Smiles>
CC1NC2=C(N3CN(C(C)C13)c4ccc(CC(O)C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(O)C5O)cc4)C(=O)N=C(N)N2

> <MMDid>
40961

> <Molecular_Formula>
C36H52N7O19P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.305565

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  3
  7  8  1  0
  7  1  1  0
  3  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
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 13 16  1  0
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 17 18  1  0
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 18 20  2  0
 12 21  1  0
 21 22  2  3
 22 23  1  0
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 27 22  1  0
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 29 30  1  0
 30 31  1  0
 30 32  2  0
 24 33  1  0
 33 34  2  3
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 42 34  1  0
  1 43  2  0
M  END
> <Source_Id>
20474

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"biliverdin"

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(=O)O)C)c(CCC(=O)O)c2C)NC1=O

> <MMDid>
40962

> <Molecular_Formula>
C33H34N4O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.247836

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
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   17.6073    6.6820    0.0000 C   0  0
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   16.1867    7.5030    0.0000 O   0  0
   17.9069    5.5629    0.0000 O   0  0
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    5.0000    5.5535    0.0000 C   0  0
   14.7610    6.6833    0.0000 C   0  0
   14.0451    6.2732    0.0000 C   0  0
   13.3293    6.6833    0.0000 C   0  0
   12.6136    6.2732    0.0000 C   0  0
   11.8977    6.6833    0.0000 C   0  0
   11.1819    6.2732    0.0000 C   0  0
   10.4661    6.6833    0.0000 C   0  0
    9.7502    6.2732    0.0000 C   0  0
    9.0345    6.6833    0.0000 C   0  0
    8.3186    6.2732    0.0000 C   0  0
    7.6028    6.6833    0.0000 C   0  0
    6.8870    6.2732    0.0000 C   0  0
    6.1712    6.6833    0.0000 C   0  0
    5.4555    6.2732    0.0000 C   0  0
   20.5455    6.7392    0.0000 C   0  0
   21.3039    6.3014    0.0000 C   0  0
   22.0624    6.7392    0.0000 C   0  0  2  0  0  0
   22.8208    6.3014    0.0000 N   0  0
   22.8208    5.4917    0.0000 C   0  0
   23.4119    6.8926    0.0000 C   0  0
   23.6746    6.0726    0.0000 C   0  0
   22.4832    7.4683    0.0000 C   0  0
   23.3063    7.4683    0.0000 O   0  0
   22.0716    8.1811    0.0000 O   0  0
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  2  3  1  0
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M  STY  1   1 SUP
M  SAL   1  3  50  51  52
M  SBL   1  1  49
M  SMT   1 COOH
M  END
> <Source>
Internal

> <Source_Id>
22659

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL00000121"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COCC[C@@H](C(=O)O)N(C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <MMDid>
40963

> <Molecular_Formula>
C44H82NO7

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.609129

$$$$

  SciTegic01210911002D

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   24.6792    7.3687    0.0000 C   0  0
   25.0000    6.5433    0.0000 C   0  0
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   22.7071    5.4592    0.0000 O   0  0
   21.5643    6.1189    0.0000 O   0  0
  1  2  1  0
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 48 49  1  0
 49 50  1  0
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 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 50 56  1  0
 56 57  2  0
 56 58  1  0
M  STY  1   1 SUP
M  SAL   1  3  56  57  58
M  SBL   1  1  55
M  SMT   1 ^COOH
M  END
> <Source>
Internal

> <Source_Id>
22660

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL00000122"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COCC(CN(C)(C)C)C(=O)O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
40964

> <Molecular_Formula>
C50H86NO7

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
812.640429

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
   16.8433    5.6537    0.0000 C   0  0  1  0  0  0
   16.1895    6.0302    0.0000 C   0  0
   16.4654    5.0000    0.0000 O   0  0
   17.4973    6.0312    0.0000 C   0  0
   15.5326    5.6504    0.0000 O   0  0
   14.8752    6.0294    0.0000 C   0  0
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   13.5599    6.0268    0.0000 C   0  0
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   11.5837    5.6499    0.0000 C   0  0
   10.9251    6.0268    0.0000 C   0  0
   10.2665    5.6499    0.0000 C   0  0
    9.6077    6.0268    0.0000 C   0  0
    8.9491    6.0268    0.0000 C   0  0
    8.2904    5.6499    0.0000 C   0  0
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    6.9729    5.6499    0.0000 C   0  0
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    5.6571    5.6524    0.0000 C   0  0
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   18.1512    5.6537    0.0000 O   0  0
   21.1503    7.5088    0.0000 C   0  0  2  0  0  0
   20.5392    6.4502    0.0000 C   0  0  2  0  0  0
   19.3565    6.7600    0.0000 O   0  0
   18.1811    6.4239    0.0000 C   0  0  1  0  0  0
   18.7922    7.4826    0.0000 C   0  0
   19.9749    7.1730    0.0000 C   0  0
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   18.0996    7.2972    0.0000 O   0  0
   20.5088    7.7069    0.0000 O   0  0
   21.2722    6.6467    0.0000 C   0  0
   21.9294    6.2672    0.0000 S   0  0
   22.5867    6.6467    0.0000 O   0  0
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  4  1  1  0
 23  4  1  0
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 23 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
25293

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL04010002"

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O

> <MMDid>
40965

> <Molecular_Formula>
C25H46O11S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.276086

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
   16.8448    5.6537    0.0000 C   0  0  1  0  0  0
   16.1910    6.0302    0.0000 C   0  0
   16.4669    5.0000    0.0000 O   0  0
   17.4988    6.0312    0.0000 C   0  0
   15.5341    5.6504    0.0000 O   0  0
   14.8767    6.0294    0.0000 C   0  0
   14.8762    6.7883    0.0000 O   0  0
   14.2197    5.6497    0.0000 C   0  0
   13.5614    6.0268    0.0000 C   0  0
   12.9026    5.6499    0.0000 C   0  0
   12.2439    6.0268    0.0000 C   0  0
   11.5852    5.6499    0.0000 C   0  0
   10.9266    6.0268    0.0000 C   0  0
   10.2679    5.6499    0.0000 C   0  0
    9.6092    6.0268    0.0000 C   0  0
    8.9506    5.6499    0.0000 C   0  0
    8.2918    6.0268    0.0000 C   0  0
    7.6332    6.0268    0.0000 C   0  0
    6.9745    5.6499    0.0000 C   0  0
    6.3158    6.0268    0.0000 C   0  0
    5.6571    5.6499    0.0000 C   0  0
    5.0000    6.0294    0.0000 C   0  0
   18.1527    5.6537    0.0000 O   0  0
   21.1517    7.5088    0.0000 C   0  0  2  0  0  0
   20.5406    6.4502    0.0000 C   0  0  2  0  0  0
   19.3579    6.7600    0.0000 O   0  0
   18.1826    6.4239    0.0000 C   0  0  1  0  0  0
   18.7937    7.4826    0.0000 C   0  0
   19.9764    7.1730    0.0000 C   0  0
   21.7736    7.3423    0.0000 O   0  0
   18.1011    7.2972    0.0000 O   0  0
   20.5104    7.7069    0.0000 O   0  0
   21.2736    6.6467    0.0000 C   0  0
   21.9308    6.2672    0.0000 S   0  0
   22.5881    6.6467    0.0000 O   0  0
   21.7345    5.5341    0.0000 O   0  0
   22.5881    5.8877    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 23  4  1  0
  2  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
25294

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL04010003"

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O

> <MMDid>
40966

> <Molecular_Formula>
C25H46O11S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.276086

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
   16.8287    5.6568    0.0000 C   0  0  1  0  0  0
   16.1718    6.0349    0.0000 C   0  0
   15.5148    5.6568    0.0000 O   0  0
   14.8579    6.0349    0.0000 C   0  0
   14.8579    6.7943    0.0000 O   0  0
   16.4489    5.0000    0.0000 O   0  0
   14.2012    5.6568    0.0000 C   0  0
   13.5442    6.0349    0.0000 C   0  0
   12.8873    5.6568    0.0000 C   0  0
   12.2304    6.0349    0.0000 C   0  0
   11.5734    5.6568    0.0000 C   0  0
   10.9166    6.0349    0.0000 C   0  0
   10.2597    5.6568    0.0000 C   0  0
    9.6027    6.0349    0.0000 C   0  0
    8.9458    5.6568    0.0000 C   0  0
    8.2889    6.0349    0.0000 C   0  0
   17.4857    6.0361    0.0000 C   0  0
    7.6322    5.6568    0.0000 C   0  0
    6.9737    6.0336    0.0000 C   0  0
    6.3152    6.0336    0.0000 C   0  0
    5.6568    5.6568    0.0000 C   0  0
    5.0000    6.0349    0.0000 C   0  0
   18.1426    5.6568    0.0000 O   0  0
   21.1407    7.5113    0.0000 C   0  0  2  0  0  0
   20.5298    6.4531    0.0000 C   0  0  2  0  0  0
   19.3474    6.7628    0.0000 O   0  0
   18.1725    6.4267    0.0000 C   0  0  1  0  0  0
   18.7834    7.4852    0.0000 C   0  0
   19.9657    7.1756    0.0000 C   0  0
   21.7623    7.3450    0.0000 O   0  0
   18.0911    7.2998    0.0000 O   0  0
   20.4995    7.7093    0.0000 O   0  0
   21.2625    6.6494    0.0000 C   0  0
   21.9195    6.2701    0.0000 S   0  0
   22.5766    6.6494    0.0000 O   0  0
   21.7232    5.5373    0.0000 O   0  0
   22.5766    5.8907    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
  1  6  1  6
 17  1  1  0
 23 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
25295

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL04010004"

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O

> <MMDid>
40967

> <Molecular_Formula>
C25H46O11S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.276086

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
   15.9807    6.7891    0.0000 C   0  0  1  0  0  0
   15.3294    7.1642    0.0000 C   0  0
   15.6043    6.1381    0.0000 O   0  0
   16.6322    7.1652    0.0000 C   0  0
   14.9221    5.7531    0.0000 C   0  0
   14.9221    5.0000    0.0000 O   0  0
   14.6751    6.7858    0.0000 O   0  0
   14.2709    6.1294    0.0000 C   0  0
   13.6144    5.7531    0.0000 C   0  0
   12.9584    6.1294    0.0000 C   0  0
   12.3022    5.7531    0.0000 C   0  0
   11.6477    6.1312    0.0000 C   0  0
   10.9930    5.7531    0.0000 C   0  0
   10.3385    6.1312    0.0000 C   0  0
    9.6839    5.7531    0.0000 C   0  0
    8.9280    5.7531    0.0000 C   0  0
    8.2732    6.1310    0.0000 C   0  0
    7.6188    5.7531    0.0000 C   0  0
    6.9640    6.1310    0.0000 C   0  0
    6.3094    5.7531    0.0000 C   0  0
    5.6546    6.1310    0.0000 C   0  0
    5.0000    5.7531    0.0000 C   0  0
   17.2835    6.7891    0.0000 O   0  0
   20.2709    8.6370    0.0000 C   0  0  2  0  0  0
   19.6621    7.5826    0.0000 C   0  0  2  0  0  0
   18.4840    7.8912    0.0000 O   0  0
   17.3133    7.5563    0.0000 C   0  0  1  0  0  0
   17.9220    8.6110    0.0000 C   0  0
   19.1001    8.3025    0.0000 C   0  0
   20.8903    8.4712    0.0000 O   0  0
   17.2321    8.4263    0.0000 O   0  0
   19.6319    8.8343    0.0000 O   0  0
   20.3922    7.7782    0.0000 C   0  0
   21.0468    7.4003    0.0000 S   0  0
   21.7017    7.7782    0.0000 O   0  0
   20.8512    6.6700    0.0000 O   0  0
   21.7017    7.0222    0.0000 O   0  0
  1  2  1  0
  1  3  1  6
  4  1  1  0
 23  4  1  0
  5  6  2  0
  5  8  1  0
  5  3  1  0
  2  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 24 30  1  0
 24 25  1  1
 27 26  1  1
 25 26  1  1
 28 31  1  0
 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
25296

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL04010005"

> <Canonical_Smiles>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O

> <MMDid>
40968

> <Molecular_Formula>
C25H46O11S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.276086

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
   15.9861    6.7890    0.0000 C   0  0  1  0  0  0
   15.3349    7.1641    0.0000 C   0  0
   15.6097    6.1380    0.0000 O   0  0
   16.6375    7.1651    0.0000 C   0  0
   14.9274    5.7530    0.0000 C   0  0
   14.9274    5.0000    0.0000 O   0  0
   14.6805    6.7857    0.0000 O   0  0
   14.2763    6.1293    0.0000 C   0  0
   13.6199    5.7531    0.0000 C   0  0
   12.9639    6.1294    0.0000 C   0  0
   12.3078    5.7531    0.0000 C   0  0
   11.6516    6.1294    0.0000 C   0  0
   10.9955    5.7531    0.0000 C   0  0
   10.3394    6.1294    0.0000 C   0  0
    9.6834    5.7531    0.0000 C   0  0
    9.0288    6.1311    0.0000 C   0  0
    8.3743    5.7531    0.0000 C   0  0
    7.6185    5.7531    0.0000 C   0  0
    6.9638    6.1309    0.0000 C   0  0
    6.3092    5.7531    0.0000 C   0  0
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   17.2888    6.7890    0.0000 O   0  0
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   21.7067    7.7781    0.0000 O   0  0
   20.8564    6.6699    0.0000 O   0  0
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  1  2  1  0
  1  3  1  6
  4  1  1  0
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M  END
> <Source>
Internal

> <Source_Id>
25297

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL04010006"

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCCC(=O)O[C@H](CO)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O

> <MMDid>
40969

> <Molecular_Formula>
C25H46O11S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.276086

$$$$

  SciTegic01210911002D

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   15.3300    7.1679    0.0000 C   0  0
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   16.6383    7.1691    0.0000 C   0  0
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   10.9947    5.7526    0.0000 C   0  0
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    5.0000    5.7526    0.0000 C   0  0
   17.2925    6.7914    0.0000 O   0  0
   20.2778    8.6380    0.0000 C   0  0  2  0  0  0
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   18.4922    7.8926    0.0000 O   0  0
   17.3222    7.5581    0.0000 C   0  0  1  0  0  0
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   19.1079    8.3037    0.0000 C   0  0
   20.8968    8.4724    0.0000 O   0  0
   17.2411    8.4274    0.0000 O   0  0
   19.6393    8.8352    0.0000 O   0  0
   20.3992    7.7798    0.0000 C   0  0
   21.0534    7.4021    0.0000 S   0  0
   21.7077    7.7798    0.0000 O   0  0
   20.8578    6.6724    0.0000 O   0  0
   21.7077    7.0243    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  5  1  6
  4  1  1  0
 23  4  1  0
  6  7  2  0
  6  8  1  0
  6  5  1  0
  8  9  1  0
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 22 21  1  0
 27 28  1  0
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 29 24  1  0
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 29 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  2  0
 23 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
25298

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL04010007"

> <Canonical_Smiles>
CC\C=C/CCCCCCCCCCCC(=O)O[C@H](CO)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O

> <MMDid>
40970

> <Molecular_Formula>
C25H46O11S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.276086

$$$$

  SciTegic01210911002D

 54 54  0  0  0  0            999 V2000
   17.1123    6.8364    0.0000 C   0  0  1  0  0  0
   16.4438    7.2214    0.0000 C   0  0
   16.7260    6.1681    0.0000 O   0  0
   17.7810    7.2225    0.0000 C   0  0
   16.0257    5.7730    0.0000 C   0  0
   16.0257    5.0000    0.0000 O   0  0
   15.7722    6.8330    0.0000 O   0  0
   15.1000    7.2206    0.0000 C   0  0
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   12.4082    7.2180    0.0000 C   0  0
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   10.3880    6.8326    0.0000 C   0  0
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    8.3675    7.2180    0.0000 C   0  0
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    7.0205    7.2180    0.0000 C   0  0
    6.3470    6.8326    0.0000 C   0  0
    5.6736    7.2180    0.0000 C   0  0
    5.0000    6.8326    0.0000 C   0  0
   15.3573    6.1592    0.0000 C   0  0
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   11.3161    6.1593    0.0000 C   0  0
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    6.6018    5.7731    0.0000 C   0  0
    5.9283    6.1593    0.0000 C   0  0
   18.4495    6.8364    0.0000 O   0  0
   21.5159    8.7331    0.0000 C   0  0  2  0  0  0
   20.8910    7.6509    0.0000 C   0  0  2  0  0  0
   19.6818    7.9676    0.0000 O   0  0
   18.4801    7.6239    0.0000 C   0  0  1  0  0  0
   19.1049    8.7064    0.0000 C   0  0
   20.3142    8.3898    0.0000 C   0  0
   22.1516    8.5630    0.0000 O   0  0
   18.3968    8.5168    0.0000 O   0  0
   20.8600    8.9356    0.0000 O   0  0
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   22.9845    7.8516    0.0000 O   0  0
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  1  2  1  0
  1  3  1  6
  4  1  1  0
 40  4  1  0
  5  6  2  0
  5 25  1  0
  5  3  1  0
  2  7  1  0
  7  8  1  0
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 10 11  1  0
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 40 44  1  0
M  END
> <Source>
Internal

> <Source_Id>
25301

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL05010004"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
40971

> <Molecular_Formula>
C41H78O12S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.521401

$$$$

  SciTegic01210911002D

 53 53  0  0  0  0            999 V2000
   17.1164    6.8370    0.0000 C   0  0  1  0  0  0
   16.4477    7.2222    0.0000 C   0  0
   16.7299    6.1685    0.0000 O   0  0
   17.7853    7.2232    0.0000 C   0  0
   16.0294    5.7732    0.0000 C   0  0
   16.0294    5.0000    0.0000 O   0  0
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   15.1029    7.9976    0.0000 O   0  0
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M  END
> <Source>
Internal

> <Source_Id>
25302

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL05010005"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
40972

> <Molecular_Formula>
C40H76O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
780.505751

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
25303

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL05010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <MMDid>
40973

> <Molecular_Formula>
C41H76O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.505751

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
25304

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL05010007"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCC

> <MMDid>
40974

> <Molecular_Formula>
C41H76O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

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0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.505751

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
25305

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL05010008"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/CC

> <MMDid>
40975

> <Molecular_Formula>
C41H76O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
792.505751

$$$$

  SciTegic01210911002D

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 44  8  1  0
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M  END
> <Source>
Internal

> <Source_Id>
25306

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGL05010009"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/CC

> <MMDid>
40976

> <Molecular_Formula>
C45H76O12S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.505751

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
25321

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
40977

> <Molecular_Formula>
C44H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.632581

$$$$

  SciTegic01210911002D

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   11.1725    6.9524    0.0000 C   0  0
   10.4564    7.3612    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
26101

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01020034"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40978

> <Molecular_Formula>
C42H87NO7P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.622016

$$$$

  SciTegic01210911002D

 54 62  0  0  0  0            999 V2000
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   17.1722    7.3626    0.0000 O   0  0
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   13.1957    6.2393    0.0000 C   0  0
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   14.6251    6.2393    0.0000 C   0  0
   15.3398    6.6520    0.0000 O   0  0
  1 17  1  0
  2  1  1  0
  3  2  1  0
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 32  6  1  0
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 54 53  1  0
M  END
> <Source>
Internal

> <Source_Id>
26313

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040088"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
40979

> <Molecular_Formula>
C46H79NO6P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
772.564501

$$$$

  SciTegic01210911002D

 56 64  0  0  0  0            999 V2000
    9.8411    7.3627    0.0000 C   0  0
   10.5558    7.7754    0.0000 C   0  0
   11.2705    7.3627    0.0000 C   0  0
   11.9852    7.7754    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
26314

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040089"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CC2C1C3C4C5CCC5C4C23)OCCCCCCCCC6CCC7C(C6)C8C9CCC9C78

> <MMDid>
40980

> <Molecular_Formula>
C48H83NO6P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.595801

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
26315

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040090"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
40981

> <Molecular_Formula>
C46H81NO6P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
774.580151

$$$$

  SciTegic01210911002D

 56 63  0  0  0  0            999 V2000
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 50 49  1  0
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 56 55  1  0
M  END
> <Source>
Internal

> <Source_Id>
26316

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040091"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CCC2C(C1)C3C4CCC4C23)OCCCCCCCCC5CCC6C(C5)C7C8CCC8C67

> <MMDid>
40982

> <Molecular_Formula>
C48H85NO6P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
802.611451

$$$$

  SciTegic01210911002D

 52 55  0  0  0  0            999 V2000
   19.2793    7.3629    0.0000 O   0  0
   21.0390    7.3457    0.0000 O   0  0
   21.7498    6.9352    0.0000 C   0  0
   22.4608    7.3457    0.0000 C   0  0
   23.1715    6.9352    0.0000 N   0  0
   23.8825    7.3457    0.0000 C   0  0
   23.1715    6.1144    0.0000 C   0  0
   23.8825    6.5249    0.0000 C   0  0
   20.2907    7.6504    0.0000 P   0  0
   19.9286    7.0227    0.0000 O   0  0
   20.2907    8.3988    0.0000 O   0  0
   18.5685    7.7732    0.0000 C   0  0
   17.1468    7.7719    0.0000 C   0  0
   16.4359    7.3629    0.0000 O   0  0
   15.0065    7.3629    0.0000 C   0  0
   14.2917    7.7755    0.0000 C   0  0
   13.5770    7.3629    0.0000 C   0  0
   12.8622    7.7755    0.0000 C   0  0
   12.1475    7.3629    0.0000 C   0  0
   11.4327    7.7755    0.0000 C   0  0
   10.7179    7.3629    0.0000 C   0  0
   10.0032    7.7755    0.0000 C   0  0
    9.2885    7.3629    0.0000 C   0  0
    8.5737    7.7755    0.0000 C   0  0
   15.7212    7.7755    0.0000 C   0  0
   17.8575    7.3629    0.0000 C   0  0  1  0  0  0
   11.0140    5.4141    0.0000 C   0  0
   10.2995    6.6521    0.0000 C   0  0
    9.5821    6.2394    0.0000 C   0  0
    9.5821    5.4141    0.0000 C   0  0
   10.2995    5.0000    0.0000 C   0  0
    8.7567    6.2394    0.0000 C   0  0
    8.7567    5.4141    0.0000 C   0  0
    7.9314    6.2394    0.0000 C   0  0
    7.9314    5.4141    0.0000 C   0  0
    7.1061    6.2394    0.0000 C   0  0
    7.1061    5.4141    0.0000 C   0  0
   11.0140    6.2394    0.0000 C   0  0
   11.7288    6.6521    0.0000 C   0  0
   12.4435    6.2394    0.0000 C   0  0
   13.1582    6.6521    0.0000 C   0  0
   13.8730    6.2394    0.0000 C   0  0
   14.5877    6.6521    0.0000 C   0  0
   15.3025    6.2394    0.0000 C   0  0
   16.0173    6.6521    0.0000 C   0  0
   16.7320    6.2394    0.0000 C   0  0
   17.4468    6.6521    0.0000 O   0  0
    7.8590    7.3629    0.0000 C   0  0
    7.1443    7.7755    0.0000 C   0  0
    6.4295    7.3629    0.0000 C   0  0
    5.7147    7.7755    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
 14 25  1  0
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 51 52  1  0
M  END
> <Source>
Internal

> <Source_Id>
26317

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040092"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
40983

> <Molecular_Formula>
C44H85NO6P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.611451

$$$$

  SciTegic01210911002D

 53 56  0  0  0  0            999 V2000
   19.2793    7.3629    0.0000 O   0  0
   21.0389    7.3457    0.0000 O   0  0
   21.7497    6.9353    0.0000 C   0  0
   22.4607    7.3457    0.0000 C   0  0
   23.1714    6.9353    0.0000 N   0  0
   23.8824    7.3457    0.0000 C   0  0
   23.1714    6.1144    0.0000 C   0  0
   23.8824    6.5249    0.0000 C   0  0
   20.2907    7.6504    0.0000 P   0  0
   19.9286    7.0227    0.0000 O   0  0
   20.2907    8.3987    0.0000 O   0  0
   18.5684    7.7732    0.0000 C   0  0
   17.1468    7.7719    0.0000 C   0  0
   16.4359    7.3629    0.0000 O   0  0
   15.0064    7.3629    0.0000 C   0  0
   14.2917    7.7755    0.0000 C   0  0
   13.5769    7.3629    0.0000 C   0  0
   12.8622    7.7755    0.0000 C   0  0
   12.1475    7.3629    0.0000 C   0  0
   11.4327    7.7755    0.0000 C   0  0
   10.7180    7.3629    0.0000 C   0  0
   10.0032    7.7755    0.0000 C   0  0
    9.2884    7.3629    0.0000 C   0  0
   15.7212    7.7755    0.0000 C   0  0
   17.8575    7.3629    0.0000 C   0  0  1  0  0  0
   11.0140    5.4141    0.0000 C   0  0
   10.2995    6.6521    0.0000 C   0  0
    9.5821    6.2394    0.0000 C   0  0
    9.5821    5.4141    0.0000 C   0  0
   10.2995    5.0000    0.0000 C   0  0
    8.7568    6.2394    0.0000 C   0  0
    8.7568    5.4141    0.0000 C   0  0
    7.9315    6.2394    0.0000 C   0  0
    7.9315    5.4141    0.0000 C   0  0
    7.1061    6.2394    0.0000 C   0  0
    7.1061    5.4141    0.0000 C   0  0
   11.0140    6.2394    0.0000 C   0  0
   11.7287    6.6521    0.0000 C   0  0
   12.4435    6.2394    0.0000 C   0  0
   13.1582    6.6521    0.0000 C   0  0
   13.8730    6.2394    0.0000 C   0  0
   14.5877    6.6521    0.0000 C   0  0
   15.3025    6.2394    0.0000 C   0  0
   16.0172    6.6521    0.0000 C   0  0
   16.7319    6.2394    0.0000 C   0  0
   17.4467    6.6521    0.0000 O   0  0
    8.5737    7.7755    0.0000 C   0  0
    7.8590    7.3629    0.0000 C   0  0
    7.1442    7.7755    0.0000 C   0  0
    6.4295    7.3629    0.0000 C   0  0
    5.7148    7.7755    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
    9.2884    6.5375    0.0000 C   0  0
  1 12  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  5  7  1  0
  5  8  1  0
  9  2  1  0
  9 10  1  0
  9 11  2  0
  9  1  1  0
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 26 30  1  0
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 31 33  1  0
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 34 32  1  0
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 35 36  1  0
 36 34  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 23 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 23 53  1  0
M  END
> <Source>
Internal

> <Source_Id>
26318

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040093"

> <Canonical_Smiles>
CCCCCCC(C)CCCCCCCCCOC[C@H](COP(=O)(O)OCCN(C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
40984

> <Molecular_Formula>
C45H87NO6P

> <H_Count>
87

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
768.627101

$$$$

  SciTegic01210911002D

 50 53  0  0  0  0            999 V2000
   17.8501    7.3629    0.0000 O   0  0
   19.6098    7.3458    0.0000 O   0  0
   20.3207    6.9353    0.0000 C   0  0
   21.0316    7.3458    0.0000 C   0  0
   21.7424    6.9353    0.0000 N   0  0
   22.4533    7.3458    0.0000 C   0  0
   21.7424    6.1144    0.0000 C   0  0
   22.4533    6.5249    0.0000 C   0  0
   18.8615    7.6504    0.0000 P   0  0
   18.4995    7.0227    0.0000 O   0  0
   18.8615    8.3988    0.0000 O   0  0
   17.1392    7.7732    0.0000 C   0  0
   15.7175    7.7719    0.0000 C   0  0
   15.0067    7.3629    0.0000 O   0  0
   13.5771    7.3629    0.0000 C   0  0
   12.8624    7.7755    0.0000 C   0  0
   12.1476    7.3629    0.0000 C   0  0
   11.4329    7.7755    0.0000 C   0  0
   10.7181    7.3629    0.0000 C   0  0
   10.0033    7.7755    0.0000 C   0  0
    9.2886    7.3629    0.0000 C   0  0
    8.5738    7.7755    0.0000 C   0  0
    7.8591    7.3629    0.0000 C   0  0
    7.1443    7.7755    0.0000 C   0  0
    6.4295    7.3629    0.0000 C   0  0
    5.7148    7.7755    0.0000 C   0  0
    5.0000    7.3629    0.0000 C   0  0
   14.2919    7.7755    0.0000 C   0  0
   16.4283    7.3629    0.0000 C   0  0  1  0  0  0
    9.5846    5.4141    0.0000 C   0  0
    8.8701    6.6521    0.0000 C   0  0
    8.1527    6.2395    0.0000 C   0  0
    8.1527    5.4141    0.0000 C   0  0
    8.8701    5.0000    0.0000 C   0  0
    7.3274    6.2395    0.0000 C   0  0
    7.3274    5.4141    0.0000 C   0  0
    6.5020    6.2395    0.0000 C   0  0
    6.5020    5.4141    0.0000 C   0  0
    5.6767    6.2395    0.0000 C   0  0
    5.6767    5.4141    0.0000 C   0  0
    9.5846    6.2395    0.0000 C   0  0
   10.2994    6.6521    0.0000 C   0  0
   11.0142    6.2395    0.0000 C   0  0
   11.7289    6.6521    0.0000 C   0  0
   12.4437    6.2395    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
26319

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01040094"

> <Canonical_Smiles>
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN(C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
40985

> <Molecular_Formula>
C42H81NO6P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.580151

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
26435

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP01060026"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OC[C@@H](CO)OCCCCCCCCC1CCC2C(C1)C3C4CCC4C23

> <MMDid>
40986

> <Molecular_Formula>
C28H53NO6P

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
530.361051

$$$$

  SciTegic01210911002D

 51 50  0  0  0  0            999 V2000
   18.3402    6.9514    0.0000 C   0  0  1  0  0  0
   17.6299    7.3602    0.0000 C   0  0
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  1  2  1  0
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 30 24  1  0
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  1  6  1  6
M  END
> <Source>
Internal

> <Source_Id>
26957

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMGP16010001"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)CCN(C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
40987

> <Molecular_Formula>
C42H83NO7P

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.590716

$$$$

  SciTegic01210911002D

 96101  0  0  0  0            999 V2000
    8.6932   10.3609    0.0000 C   0  0  1  0  0  0
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   10.7830   12.3644    0.0000 C   0  0  2  0  0  0
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   11.4770   12.7618    0.0000 C   0  0  1  0  0  0
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    5.9272   15.1559    0.0000 C   0  0
   12.8583   12.7618    0.0000 N   0  0
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   10.6292    7.2506    0.0000 C   0  0
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    5.9272   15.9679    0.0000 C   0  0
   13.5634   12.3644    0.0000 C   0  0  2  0  0  0
   11.1590    6.9753    0.0000 O   0  0
   10.0171    5.4367    0.0000 C   0  0
   11.2300    7.5796    0.0000 O   0  0
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   13.5669   11.5627    0.0000 C   0  0  1  0  0  0
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   10.7471    5.0000    0.0000 O   0  0
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   19.4287   12.8225    0.0000 C   0  0
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   20.6670   12.7832    0.0000 C   0  0
   19.9730   12.3789    0.0000 C   0  0
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   19.2823   11.1798    0.0000 S   0  0
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   18.5841   11.5771    0.0000 C   0  0
  2  5  1  6
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M  END
> <Source>
Internal

> <Source_Id>
26967

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMPK14000006"

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs
6)C(=O)NCCCS(C)C

> <MMDid>
40988

> <Molecular_Formula>
C55H84N17O21S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1414.518986

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
   16.4957    6.2533    0.0000 C   0  0  1  0  0  0
   15.7822    6.6640    0.0000 C   0  0  1  0  0  0
   15.0685    6.2533    0.0000 C   0  0
   16.0833    5.5398    0.0000 N   0  0
   17.2094    6.6653    0.0000 C   0  0
   17.9230    6.2533    0.0000 O   0  0
   19.6896    6.2361    0.0000 O   0  0
   20.4031    5.8241    0.0000 C   0  0
   21.1168    6.2361    0.0000 C   0  0
   21.8305    5.8241    0.0000 N   0  0
   22.5443    6.2361    0.0000 C   0  0
   21.8305    5.0000    0.0000 C   0  0
   22.5443    5.4120    0.0000 C   0  0
   18.9384    6.5420    0.0000 P   0  0
   18.5748    5.9119    0.0000 O   0  0
   18.9384    7.2933    0.0000 O   0  0
   16.1706    7.3368    0.0000 O   0  0
   14.3495    6.6640    0.0000 C   0  0
   13.6303    6.2533    0.0000 C   0  0
   12.9111    6.6640    0.0000 C   0  0
   12.1919    6.2533    0.0000 C   0  0
   11.4727    6.6640    0.0000 C   0  0
   10.7535    6.2533    0.0000 C   0  0
   10.0343    6.6640    0.0000 C   0  0
    9.3152    6.2533    0.0000 C   0  0
    8.5960    6.6640    0.0000 C   0  0
    7.8768    6.2533    0.0000 C   0  0
    7.1576    6.6640    0.0000 C   0  0
    6.4384    6.2533    0.0000 C   0  0
    5.7192    6.6640    0.0000 C   0  0
    5.0000    6.2533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
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 10 13  1  0
 14  7  1  0
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 14  6  1  0
  2 17  1  1
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 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <Source>
Internal

> <Source_Id>
27260

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP01060002"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
40989

> <Molecular_Formula>
C23H52N2O5P

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.361385

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   18.0389    6.4776    0.0000 O   0  0
   17.3145    6.8947    0.0000 C   0  0
   16.5900    6.4776    0.0000 C   0  0  1  0  0  0
   15.8656    6.8947    0.0000 C   0  0  1  0  0  0
   15.1413    6.4776    0.0000 C   0  0
   14.4168    6.8947    0.0000 C   0  0
   13.6926    6.4776    0.0000 C   0  0
   12.9682    6.8947    0.0000 C   0  0
   12.2437    6.4776    0.0000 C   0  0
   11.5194    6.8947    0.0000 C   0  0
   10.7950    6.4776    0.0000 C   0  0
   10.0708    6.8947    0.0000 C   0  0
    9.3463    6.4776    0.0000 C   0  0
    8.6219    6.8947    0.0000 C   0  0
    7.8974    6.4776    0.0000 C   0  0
    7.1731    6.8947    0.0000 C   0  0
    6.4488    6.4776    0.0000 C   0  0
    5.7243    6.8964    0.0000 C   0  0
    5.0000    6.4776    0.0000 C   0  0
   16.2844    7.6199    0.0000 O   0  0
   16.3275    5.7656    0.0000 N   0  0
   16.7499    5.3432    0.0000 C   0  0
   15.6410    5.3692    0.0000 C   0  0
   16.1223    5.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 21  1  6
  4 20  1  1
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
27316

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP01080057"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)(C)C

> <MMDid>
40990

> <Molecular_Formula>
C21H44NO2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.337204

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
27338

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010002"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCC

> <MMDid>
40991

> <Molecular_Formula>
C35H72N2O6P

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

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2

> <O_Count>
6

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
647.5128

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
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M  END
> <Source>
Internal

> <Source_Id>
27339

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010005"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
40992

> <Molecular_Formula>
C43H88N2O6P

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
759.638

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
   19.5765    6.7577    0.0000 C   0  0  1  0  0  0
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   10.5584    6.7577    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
27340

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010006"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
40993

> <Molecular_Formula>
C45H92N2O6P

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
2

> <O_Count>
6

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0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.6693

$$$$

  SciTegic01210911002D

 56 55  0  0  0  0            999 V2000
   19.9051    6.6512    0.0000 C   0  0  1  0  0  0
   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
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   24.3987    6.2897    0.0000 N   0  0
   25.0000    6.6367    0.0000 C   0  0
   24.3987    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
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   18.9281    5.6950    0.0000 C   0  0
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    7.4232    5.6950    0.0000 C   0  0
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   18.0970    6.9972    0.0000 C   0  0
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   15.0680    6.6512    0.0000 C   0  0
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   13.8564    6.6512    0.0000 C   0  0
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   12.6448    6.6512    0.0000 C   0  0
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   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
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  1  2  1  0
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M  END
> <Source>
Internal

> <Source_Id>
27341

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010007"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
40994

> <Molecular_Formula>
C47H94N2O6P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
813.68495

$$$$

  SciTegic01210911002D

 56 55  0  0  0  0            999 V2000
   19.9051    6.6512    0.0000 C   0  0  1  0  0  0
   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
   19.5577    6.0502    0.0000 N   0  0
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   25.0000    6.6367    0.0000 C   0  0
   24.3987    5.5955    0.0000 C   0  0
   25.0000    5.9426    0.0000 C   0  0
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   18.9281    5.6950    0.0000 C   0  0
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    5.6058    5.6950    0.0000 C   0  0
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   18.0970    6.9972    0.0000 C   0  0
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   13.2506    6.9972    0.0000 C   0  0
   12.6448    6.6512    0.0000 C   0  0
   12.0390    6.9972    0.0000 C   0  0
   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
   10.2216    6.6512    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
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  6  5  1  0
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 10  9  1  0
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 14  7  1  0
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 17  4  1  0
 14  6  1  0
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 43 44  1  0
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 50 51  1  0
 51 52  1  0
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 54 55  1  0
 55 56  1  0
M  END
> <Source>
Internal

> <Source_Id>
27342

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010008"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
40995

> <Molecular_Formula>
C47H96N2O6P

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.7006

$$$$

  SciTegic01210911002D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
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   18.4913    6.8831    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
27343

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010009"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
40996

> <Molecular_Formula>
C49H98N2O6P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

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2

> <O_Count>
6

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0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

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0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
841.71625

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
27344

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010010"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
40997

> <Molecular_Formula>
C49H100N2O6P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.7319

$$$$

  SciTegic01210911002D

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   10.4674    7.3657    0.0000 C   0  0
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  1  2  1  0
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M  END
> <Source>
Internal

> <Source_Id>
27345

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010020"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
40998

> <Molecular_Formula>
C41H86N2O6P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
733.62235

$$$$

  SciTegic01210911002D

 52 51  0  0  0  0            999 V2000
   19.2027    6.8789    0.0000 C   0  0  1  0  0  0
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M  END
> <Source>
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> <Source_Id>
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> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010021"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
40999

> <Molecular_Formula>
C43H90N2O6P

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90

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0

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0

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0

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0

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> <accurate_mass>
761.65365

$$$$

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M  END
> <Source>
Internal

> <Source_Id>
27347

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010022"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
41000

> <Molecular_Formula>
C45H94N2O6P

> <H_Count>
94

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0

> <Li_Count>
0

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0

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0

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45

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0

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0

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0

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0

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.68495

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
27348

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010023"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
41001

> <Molecular_Formula>
C47H96N2O6P

> <H_Count>
96

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0

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0

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0

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0

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47

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6

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0

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0

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0

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
815.7006

$$$$

  SciTegic01210911002D

 56 55  0  0  0  0            999 V2000
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   19.3041    6.9972    0.0000 C   0  0  1  0  0  0
   18.7030    6.6512    0.0000 C   0  0
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    8.0290    5.6950    0.0000 C   0  0
    7.4232    6.0422    0.0000 C   0  0
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    6.2116    6.0422    0.0000 C   0  0
    5.6058    5.6950    0.0000 C   0  0
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   18.0970    6.9972    0.0000 C   0  0
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   13.8564    6.6512    0.0000 C   0  0
   13.2506    6.9972    0.0000 C   0  0
   12.6448    6.6512    0.0000 C   0  0
   12.0390    6.9972    0.0000 C   0  0
   11.4332    6.6512    0.0000 C   0  0
   10.8274    6.9972    0.0000 C   0  0
   10.2216    6.6512    0.0000 C   0  0
  1  2  1  0
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  1  4  1  6
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M  END
> <Source>
Internal

> <Source_Id>
27349

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010024"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
41002

> <Molecular_Formula>
C47H98N2O6P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.71625

$$$$

  SciTegic01210911002D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
   19.0627    6.5569    0.0000 C   0  0
   19.8685    5.9902    0.0000 N   0  0
   20.7629    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
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   25.0000    6.5433    0.0000 C   0  0
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   25.0000    5.8888    0.0000 C   0  0
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   19.2750    5.6553    0.0000 C   0  0
   19.2750    5.0000    0.0000 O   0  0
   18.7083    5.9827    0.0000 C   0  0
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   18.1375    5.6553    0.0000 C   0  0
   17.5663    5.9827    0.0000 C   0  0
   16.9951    5.6553    0.0000 C   0  0
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   13.5679    5.6553    0.0000 C   0  0
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   10.1408    5.6553    0.0000 C   0  0
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    8.4272    5.6553    0.0000 C   0  0
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   18.4913    6.8831    0.0000 C   0  0
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   14.4929    6.5569    0.0000 C   0  0
   13.9218    6.8831    0.0000 C   0  0
   13.3506    6.5569    0.0000 C   0  0
   12.7794    6.8831    0.0000 C   0  0
   12.2082    6.5569    0.0000 C   0  0
   11.6370    6.8831    0.0000 C   0  0
   11.0658    6.5569    0.0000 C   0  0
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  2  3  1  0
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  6  5  1  0
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 17  4  1  0
 14  6  1  0
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 43 44  1  0
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M  END
> <Source>
Internal

> <Source_Id>
27350

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010025"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
41003

> <Molecular_Formula>
C49H100N2O6P

> <H_Count>
100

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.7319

$$$$

  SciTegic01210911002D

 58 57  0  0  0  0            999 V2000
   20.1961    6.5569    0.0000 C   0  0  1  0  0  0
   19.6294    6.8831    0.0000 C   0  0  1  0  0  0
   19.0627    6.5569    0.0000 C   0  0
   19.8685    5.9902    0.0000 N   0  0
   20.7629    6.8842    0.0000 C   0  0
   21.3298    6.5569    0.0000 O   0  0
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   24.4331    6.2160    0.0000 N   0  0
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   25.0000    5.8888    0.0000 C   0  0
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   19.2750    5.6553    0.0000 C   0  0
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   10.1408    5.6553    0.0000 C   0  0
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   18.4913    6.8831    0.0000 C   0  0
   17.9201    6.5569    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
27351

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010026"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <MMDid>
41004

> <Molecular_Formula>
C49H102N2O6P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

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2

> <O_Count>
6

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0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.74755

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
27352

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010027"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC

> <MMDid>
41005

> <Molecular_Formula>
C48H98N2O6P

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
829.71625

$$$$

  SciTegic01210911002D

 46 45  0  0  0  0            999 V2000
   16.4426    6.9511    0.0000 C   0  0  1  0  0  0
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  1  2  1  0
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 10  9  1  0
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 44 45  1  0
M  END
> <Source>
Internal

> <Source_Id>
27353

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010028"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCC

> <MMDid>
41006

> <Molecular_Formula>
C37H76N2O6P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
675.5441

$$$$

  SciTegic01210911002D

 50 49  0  0  0  0            999 V2000
   18.3842    6.9608    0.0000 C   0  0  1  0  0  0
   17.6704    7.3718    0.0000 C   0  0  1  0  0  0
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M  END
> <Source>
Internal

> <Source_Id>
27354

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010029"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
41007

> <Molecular_Formula>
C41H82N2O6P

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.59105

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
27355

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010030"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCCCCCCCC

> <MMDid>
41008

> <Molecular_Formula>
C37H78N2O6P

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.55975

$$$$

  SciTegic01210911002D

 50 49  0  0  0  0            999 V2000
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   11.2010    6.9608    0.0000 C   0  0
   10.4815    7.3718    0.0000 C   0  0
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    8.3233    6.9608    0.0000 C   0  0
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    6.8844    6.9608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  6  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
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M  END
> <Source>
Internal

> <Source_Id>
27356

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"LMSP03010031"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCCN(C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
41009

> <Molecular_Formula>
C41H84N2O6P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
731.6067

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
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 42 44  1  0
M  END
> <Source_Id>
28848

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NAD+"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5=CC=CC(=C5)C(=N)O)[C@@H](O)[C@H]3O

> <MMDid>
41010

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.116952

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
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 39 44  1  0
 42 44  1  0
M  END
> <Source_Id>
28849

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NADH"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CCC(=C5)C(=N)O)[C@@H](O)[C@H]3O

> <MMDid>
41011

> <Molecular_Formula>
C21H29N7O14P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
665.124777

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
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M  END
> <Source_Id>
28850

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NADPH"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CCC(=C5)C(=N)O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
41012

> <Molecular_Formula>
C21H30N7O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

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0

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0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

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0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.091109

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 18 32  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 20 42  1  0
 11 43  1  0
 21 43  1  0
 16 44  1  1
 33 46  2  0
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 44 46  1  0
 36 47  1  0
 37 47  2  0
 40 47  1  0
 45 47  1  0
 38 48  2  0
 39 48  1  0
 41 48  1  0
 45 48  1  0
M  END
> <Source_Id>
28851

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"NADP+"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5=CC=CC(=C5)C(=N)O)[C@@H](O)[C@H]3OP(=O)(O)O

> <MMDid>
41013

> <Molecular_Formula>
C21H29N7O17P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
744.083284

$$$$

  SciTegic01210911002D

 48 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 11  7  1  1
  3 12  1  0
 11 15  1  0
 14 15  1  0
 13 17  2  0
 13 18  1  0
 16 19  1  0
 14 20  1  0
  1 21  1  0
  2 21  1  0
  8 21  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 12 23  2  0
  4 24  1  0
 19 24  2  0
  9 25  2  0
 17 25  1  0
  9 26  1  0
 18 26  2  0
 10 27  2  0
 13 27  1  0
 10 28  1  0
 18 28  1  0
 20 28  1  1
 12 29  1  0
 14 30  1  1
 16 31  1  1
 19 32  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 20 42  1  0
 15 43  1  1
 33 45  1  0
 34 45  1  0
 35 45  2  0
 43 45  1  0
 36 46  1  0
 37 46  2  0
 40 46  1  0
 44 46  1  0
 38 47  1  0
 39 47  2  0
 41 47  1  0
 44 47  1  0
  6 48  1  0
M  END
> <Source_Id>
28853

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCS)O)O

> <MMDid>
41014

> <Molecular_Formula>
C21H36N7O16P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
767.115215

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 21  1  0
  4 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  END
> <Source_Id>
28855

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41015

> <Molecular_Formula>
C9H14N2O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.002202

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  3 10  2  0
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 10 11  1  0
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 16  7  1  1
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  5 35  1  0
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 24 35  1  0
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  6 48  1  0
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 45 52  2  0
 48 52  1  0
 51 52  1  0
 46 53  1  0
 47 53  2  0
 49 53  1  0
 51 53  1  0
M  END
> <Source_Id>
28856

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"FAD"

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C)O

> <MMDid>
41016

> <Molecular_Formula>
C27H33N9O15P2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
785.15714

$$$$

  SciTegic01210911002D

 51 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  6  7  1  0
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 13  8  1  1
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 16 17  1  0
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 18 21  1  0
 16 22  1  0
  2 23  1  0
  3 23  1  0
  9 23  1  0
 18 23  1  0
 19 24  1  0
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 14 25  2  0
  5 26  1  0
 21 26  2  0
 10 27  2  0
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 11 29  2  0
 15 29  1  0
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 20 30  1  0
 22 30  1  1
 12 31  2  0
 14 32  1  0
 16 33  1  1
 18 34  1  1
 21 35  1  0
  8 43  1  0
  9 44  1  0
 13 45  1  0
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 36 48  1  0
 37 48  1  0
 38 48  2  0
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 40 49  2  0
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 41 50  1  0
 42 50  2  0
 44 50  1  0
 47 50  1  0
  7 51  1  0
 12 51  1  0
M  END
> <Source_Id>
28859

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Acetyl-CoA"

> <Canonical_Smiles>
CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41017

> <Molecular_Formula>
C23H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.12578

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 24  1  0
  3 25  1  0
  9 25  1  0
 19 27  1  0
 20 27  1  0
 21 27  2  0
 26 27  1  0
 22 28  1  0
 23 28  2  0
 24 28  1  0
 26 28  1  0
M  END
> <Source_Id>
28860

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"GDP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41018

> <Molecular_Formula>
C10H15N5O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.024334

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 26  1  0
  3 27  1  0
  9 27  1  0
 19 30  1  0
 20 30  1  0
 21 30  2  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 26 31  1  0
 29 31  1  0
 24 32  1  0
 25 32  2  0
 28 32  1  0
 29 32  1  0
M  END
> <Source_Id>
28862

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"GTP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41019

> <Molecular_Formula>
C10H16N5O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
522.990666

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  6  4  1  1
  2  7  1  0
  3  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  1
  3 12  1  0
  9 12  2  0
  6 13  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
  4 20  1  0
M  END
> <Source_Id>
28864

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glutathione"

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CS)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41020

> <Molecular_Formula>
C10H17N3O6S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.083808

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 19  1  0
  4 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
28867

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CMP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41021

> <Molecular_Formula>
C9H14N3O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.051854

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  3  7  2  0
  2  8  1  0
  4  8  2  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  9 10  2  0
  5 11  1  0
  6 12  1  0
 11 14  1  0
 12 14  1  0
 13 15  1  0
 13 16  1  0
  9 18  1  0
 13 18  2  0
 15 19  2  0
 17 19  1  0
 16 20  2  0
 17 20  1  0
  5 21  1  0
 10 21  1  0
 15 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 16 25  1  0
 17 26  2  0
  6 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  END
> <Source_Id>
28868

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"FMN"

> <Canonical_Smiles>
Cc1cc2N=C3C(=NC(=O)N=C3N(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C)O

> <MMDid>
41022

> <Molecular_Formula>
C17H21N4O9P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.104618

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 23  1  0
  4 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Source_Id>
28869

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CTP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41023

> <Molecular_Formula>
C9H16N3O14P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.984518

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  END
> <Source_Id>
28871

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin diphosphate"

> <Canonical_Smiles>
Cl.CC1=NC=C(CN2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(=N)N1

> <MMDid>
41024

> <Molecular_Formula>
C12H20ClN4O7P2S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.02164871

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  2  1  1
  3  5  1  0
  4  6  2  0
  1  7  1  0
  2  8  1  0
  3  9  2  0
  4 10  1  0
  6 11  1  0
  5 12  1  0
  6 12  1  0
M  END
> <Source_Id>
28872

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ascorbate"

> <Canonical_Smiles>
OCC(O)[C@H]1OC(=C(O)C1=O)O

> <MMDid>
41025

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 23  1  0
  4 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Source_Id>
28874

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UTP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41026

> <Molecular_Formula>
C9H15N2O15P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.968534

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 12  8  1  1
  3 13  1  0
  7 14  1  0
  7 15  1  0
 12 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  1 24  1  0
  2 24  1  0
  9 24  1  0
 19 24  1  0
 20 25  1  0
  5 26  1  0
 13 26  2  0
  4 27  1  0
 22 27  2  0
 10 28  2  0
 20 28  1  0
 10 29  1  0
 21 29  2  0
 11 30  2  0
 16 30  1  0
 11 31  1  0
 21 31  1  0
 23 31  1  1
 13 32  1  0
 14 33  2  0
 14 34  1  0
 15 35  2  0
 17 36  1  1
 19 37  1  1
 22 38  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 23 48  1  0
 18 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  6 54  1  0
 15 54  1  0
M  END
> <Source_Id>
28876

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malonyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CC(=O)O)O)O

> <MMDid>
41027

> <Molecular_Formula>
C24H38N7O19P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.11561

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  3 15  1  0
  4 16  1  0
 13 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  1 25  1  0
  2 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  7 27  1  0
 14 27  2  0
  6 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 14 33  1  0
 15 34  2  0
 15 35  1  0
 16 36  2  0
 18 37  1  1
 20 38  1  1
 23 39  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 16 55  1  0
M  END
> <Source_Id>
28879

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Succinyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CCC(=O)O)O)O

> <MMDid>
41028

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210911002D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
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  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  4 15  1  0
 13 18  1  0
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 22 36  1  0
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 43 51  2  0
 45 51  1  0
 48 51  1  0
  8 52  1  0
 15 52  1  0
M  END
> <Source_Id>
28883

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Propanoyl-CoA"

> <Canonical_Smiles>
CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41029

> <Molecular_Formula>
C24H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
823.14143

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  1  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  END
> <Source_Id>
28884

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(NCC2CNC3=C(N2)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
41030

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  4  6  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
  7 10  1  0
  2 11  2  0
  8 11  1  0
  2 12  1  0
  9 12  2  0
  3 13  2  0
  5 13  1  0
  3 14  1  0
  8 14  1  0
 10 14  1  1
  6 15  1  1
  7 16  1  1
  9 17  1  0
  1 23  1  0
  4 24  1  0
 10 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
28885

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"IDP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
41031

> <Molecular_Formula>
C10H14N4O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.013435

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  2  0
  3 19  1  0
  4 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
28886

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UMP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41032

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 19  1  0
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  1  0
M  END
> <Source_Id>
28888

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dolichyl phosphate"

> <Canonical_Smiles>
CC(CCOP(=O)(O)O)CCC=C(C)CCC=C(C)C

> <MMDid>
41033

> <Molecular_Formula>
C15H29O4P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.180347

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  5 10  2  0
  5 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  6 13  1  1
  7 14  1  1
  9 15  1  0
  3 21  1  0
  4 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  END
> <Source_Id>
28890

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CDP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41034

> <Molecular_Formula>
C9H15N3O11P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
403.018186

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  5  1  1
  7  3  1  1
  4  8  1  0
  6  9  1  0
  7  9  1  0
  6 11  1  0
 10 11  2  0
  9 12  1  1
 10 12  1  0
  8 13  2  0
  8 14  1  0
 10 15  1  0
  5 16  1  0
  7 16  1  0
M  END
> <Source_Id>
28894

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Biotin"

> <Canonical_Smiles>
OC(=O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12

> <MMDid>
41035

> <Molecular_Formula>
C10H16N2O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
244.088164

$$$$

  SciTegic01210911002D

 59 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 19 25  2  0
 10 26  1  0
 20 26  2  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
 19 29  1  0
 14 30  2  0
 20 30  1  0
 13 31  1  0
 21 31  2  0
 15 32  2  0
 22 32  1  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  1  0
 14 35  1  0
 15 36  1  0
 11 37  1  0
 12 38  1  0
 21 39  1  0
 23 39  1  0
 36 39  2  0
 22 40  2  0
 24 40  1  0
 35 40  1  0
 27 41  1  0
 28 42  1  0
 27 43  1  0
 28 44  1  0
  7 45  1  0
 41 45  1  0
  8 46  1  0
 42 46  2  0
 29 47  1  0
 33 47  1  0
 30 48  1  0
 34 48  2  0
 31 49  1  0
 36 49  1  0
 32 50  1  0
 35 50  2  0
 37 51  2  0
 37 52  1  0
 38 53  2  0
 38 54  1  0
 41 55  2  0
 42 56  1  0
 17 57  1  0
 23 57  1  0
 18 58  1  0
 24 58  1  0
M  END
> <Source_Id>
28896

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ferricytochrome c"

> <Canonical_Smiles>
[Fe].CNC(=O)C(N)CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=C5C(C)SCC(N)C(=NC)O)C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O

> <MMDid>
41036

> <Molecular_Formula>
C42H54FeN8O6S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
884.3003888

$$$$

  SciTegic01210911002D

 40 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  9  1  0
  2 10  1  0
 11  7  1  1
 12  8  1  1
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
 11 17  1  0
 12 18  1  0
  9 19  1  0
 10 20  1  0
  9 21  1  1
 10 22  1  1
  5 23  1  0
 17 23  2  0
  6 24  1  0
 18 24  2  0
 11 25  1  0
 13 25  2  0
 12 26  1  0
 14 26  2  0
 13 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  2  0
 19 36  1  0
 20 37  2  0
 20 38  1  0
  7 39  1  0
  8 40  1  0
 39 40  1  0
M  END
> <Source_Id>
28898

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Oxidized glutathione"

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41037

> <Molecular_Formula>
C20H32N6O12S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.151966

$$$$

  SciTegic01210911002D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
 14 10  1  1
  6 15  1  0
  5 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 11 25  1  0
 20 25  1  0
 21 26  1  0
  8 27  1  0
 15 27  2  0
  7 28  1  0
 23 28  2  0
 12 29  2  0
 21 29  1  0
 12 30  1  0
 22 30  2  0
 13 31  2  0
 17 31  1  0
 13 32  1  0
 22 32  1  0
 24 32  1  1
 15 33  1  0
 16 34  2  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 24 47  1  0
 19 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  9 53  1  0
 16 53  1  0
M  END
> <Source_Id>
28904

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Butanoyl-CoA"

> <Canonical_Smiles>
CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41038

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  6 17  1  1
  8 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
28906

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"GMP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41039

> <Molecular_Formula>
C10H14N5O8P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.058002

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  1
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
28911

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Palmitoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41040

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210911002D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  6  1  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 11 13  1  1
 10 14  1  0
  5 16  2  0
 15 16  1  0
  2 17  1  0
 12 17  1  1
 15 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 13 24  2  0
 13 25  1  0
 15 26  2  0
  3 31  1  0
  4 32  1  0
 12 32  1  0
 11 33  1  0
 14 33  1  0
 14 34  1  1
 27 36  1  0
 28 36  2  0
 31 36  1  0
 35 36  1  0
 29 37  1  0
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 34 37  1  0
 35 37  1  0
M  END
> <Source_Id>
28916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDPglucuronate"

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)O[C@@H]([C@H]1O)C(=O)O

> <MMDid>
41041

> <Molecular_Formula>
C15H22N2O18P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
580.034292

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  6  1  1  1
  4  7  1  0
  6  7  1  0
  8  5  1  1
  2  9  1  0
  6 10  1  0
  8 11  1  0
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 12 13  1  0
 10 14  1  0
  9 16  2  0
 15 16  1  0
  3 17  1  0
 13 17  1  1
 15 17  1  0
  7 18  1  1
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 15 23  2  0
  4 28  1  0
 14 28  1  0
  5 29  1  0
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 25 33  2  0
 29 33  1  0
 32 33  1  0
 26 34  1  0
 27 34  2  0
 31 34  1  0
 32 34  1  0
M  END
> <Source_Id>
28923

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDP-D-xylose"

> <Canonical_Smiles>
C[C@H]1[C@H](O)CO[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)[C@@H]1O

> <MMDid>
41042

> <Molecular_Formula>
C15H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.065197

$$$$

  SciTegic01210911002D

109117  0  0  0  0            999 V2000
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 31  3  1  1
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  4 32  1  0
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100105  1  1
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 97107  1  1
 94108  1  0
100108  1  0
M  RAD  1  91   3
M  END
> <Source_Id>
28925

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobamide coenzyme"

> <Canonical_Smiles>
[Co].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)C(C)(C)[C@@H]3CCC(=N)O)OP(=O)(O)O[C@H]6[C@@H]
(O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@@H]%11O[C@H]([CH])[C@@H](O)[C@H]%11O

> <MMDid>
41043

> <Molecular_Formula>
C72H101CoN18O17P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1579.6661742

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <Source_Id>
28931

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Arachidonate"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41044

> <Molecular_Formula>
C20H32O2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.24023

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  7 11  1  0
 11  8  1  1
  3 12  2  0
  4 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 11 23  1  0
 15 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  8 27  1  0
  9 27  1  0
 12 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
28937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10-Formyltetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C[C@H]2CNC3=C(N2)C(=NC(=N)N3)O)C=O)C(=O)O

> <MMDid>
41045

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
28940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dCMP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41046

> <Molecular_Formula>
C9H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.056939

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  2  0
  4 12  1  0
  5 12  2  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  0
  8 17  1  0
M  END
> <Source_Id>
28951

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dihydrobiopterin"

> <Canonical_Smiles>
CC(O)C(O)C1CN=C2NC(=N)N=C(O)C2=N1

> <MMDid>
41047

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  2 11  1  0
 10 11  1  0
  4 12  2  0
  7 12  1  1
  3 13  1  0
  4 14  1  0
  5 15  1  1
  6 16  1  1
  8 17  1  1
 10 18  2  0
 10 19  1  0
 11 20  1  0
  9 21  1  1
 11 21  1  0
M  END
> <Source_Id>
28952

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetylneuraminate"

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O)O

> <MMDid>
41048

> <Molecular_Formula>
C11H19NO9

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.105984

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  0
  8 17  1  0
M  END
> <Source_Id>
28953

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrahydrobiopterin"

> <Canonical_Smiles>
CC(O)C(O)C1CNC2=C(N1)C(=NC(=N)N2)O

> <MMDid>
41049

> <Molecular_Formula>
C9H15N5O3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
241.11749

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 25  1  0
  5 26  1  0
  6 26  1  0
 18 29  1  0
 19 29  1  0
 20 29  2  0
 27 29  1  0
 21 30  1  0
 22 30  2  0
 25 30  1  0
 28 30  1  0
 23 31  1  0
 24 31  2  0
 27 31  1  0
 28 31  1  0
M  END
> <Source_Id>
28956

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dGTP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41050

> <Molecular_Formula>
C10H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.995751

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  2  0
 25 31  1  0
 27 31  1  0
 29 31  1  0
M  END
> <Source_Id>
28961

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CDPcholine"

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
41051

> <Molecular_Formula>
C14H27N4O11P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.11516

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 15 18  1  0
 17 18  1  0
 17 19  1  1
 16 20  1  0
 18 21  1  1
M  END
> <Source_Id>
28964

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sphingosine"

> <Canonical_Smiles>
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO

> <MMDid>
41052

> <Molecular_Formula>
C18H37NO2

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.282429

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  7 22  1  1
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 13 27  1  0
  2 32  1  0
  4 33  1  0
 15 33  1  0
  5 34  1  0
 14 34  1  0
 15 35  1  0
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  END
> <Source_Id>
28967

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"GDP-L-fucose"

> <Canonical_Smiles>
C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)O)[C@@H](O)[C@H](O)[C@@H]1O

> <MMDid>
41053

> <Molecular_Formula>
C16H25N5O15P2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
589.082244

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  2 16  1  0
  4 17  1  1
  9 18  1  0
  5 19  1  0
  6 19  1  0
M  END
> <Source_Id>
28970

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Deoxyguanosine"

> <Canonical_Smiles>
OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41054

> <Molecular_Formula>
C10H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.096755

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  1  0
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  2  0
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
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 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  END
> <Source_Id>
28971

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Acetoacetyl-CoA"

> <Canonical_Smiles>
CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41055

> <Molecular_Formula>
C25H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.136345

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  6 10  1  1
  1 17  1  0
  2 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  END
> <Source_Id>
28975

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Fructose 1,6-bisphosphate"

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
41056

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 14 10  1  1
  4 15  1  0
  8 16  1  0
  9 17  1  0
 14 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 21 26  1  0
 27  3  1  1
  8 27  1  0
  9 27  1  0
 22 28  1  0
  6 29  1  0
 15 29  2  0
  5 30  1  0
 24 30  2  0
 12 31  2  0
 22 31  1  0
 12 32  1  0
 23 32  2  0
 13 33  2  0
 18 33  1  0
 13 34  1  0
 23 34  1  0
 25 34  1  1
 15 35  1  0
 16 36  2  0
 16 37  1  0
 17 38  2  0
 19 39  1  1
 21 40  1  1
 24 41  1  0
 27 42  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 25 52  1  0
 20 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
  7 58  1  0
 17 58  1  0
M  END
> <Source_Id>
28976

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-Hydroxy-3-methylglutaryl-CoA"

> <Canonical_Smiles>
C[C@](O)(CC(=O)O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41057

> <Molecular_Formula>
C27H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.157475

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  3 10  1  0
  6 11  1  1
  7 12  1  1
  8 13  1  1
  2 17  1  0
  4 18  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
M  END
> <Source_Id>
28977

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-D-glucosamine 6-phosphate"

> <Canonical_Smiles>
CC(=N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O)O

> <MMDid>
41058

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 23  1  0
  5 24  1  0
  6 24  1  0
 18 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
28979

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dGDP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41059

> <Molecular_Formula>
C10H15N5O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
427.029419

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  4  5  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
 10 11  2  0
  3 12  2  0
  7 12  1  0
  8 13  1  0
 10 13  1  0
  9 14  2  0
 10 14  1  0
  3 15  1  0
  6 15  1  1
  8 15  1  0
  4 16  1  1
  9 17  1  0
  2 21  1  0
  5 22  1  0
  6 22  1  0
 18 23  1  0
 19 23  1  0
 20 23  2  0
 21 23  1  0
M  END
> <Source_Id>
28980

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dGMP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41060

> <Molecular_Formula>
C10H14N5O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.063087

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  1  0
 10 15  2  0
  4 21  1  0
  7 22  1  0
  8 22  1  0
 16 24  1  0
 17 24  1  0
 18 24  2  0
 23 24  1  0
 19 25  1  0
 20 25  2  0
 21 25  1  0
 23 25  1  0
M  END
> <Source_Id>
28981

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dTDP"

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N=C1O

> <MMDid>
41061

> <Molecular_Formula>
C10H16N2O11P2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.022937

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  1  0
 10 15  2  0
  4 19  1  0
  7 20  1  0
  8 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
28982

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dTMP"

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N=C1O

> <MMDid>
41062

> <Molecular_Formula>
C10H15N2O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.056605

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  1
  7 13  1  0
  9 14  2  0
  4 18  1  0
  6 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
28983

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dUMP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41063

> <Molecular_Formula>
C9H13N2O8P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.040955

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  4  7  1  0
  2  8  1  0
  5  8  2  0
  3  9  2  0
  5  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
> <Source_Id>
28984

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Urate"

> <Canonical_Smiles>
Oc1nc(O)c2nc(O)[nH]c2n1

> <MMDid>
41064

> <Molecular_Formula>
C5H4N4O3

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.028341

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 17  1  0
  7 18  1  0
 11 18  1  0
M  END
> <Source_Id>
28987

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin"

> <Canonical_Smiles>
CC1=NC=C(CN2=CSC(=C2C)CCO)C(=N)N1

> <MMDid>
41065

> <Molecular_Formula>
C12H17N4OS

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
265.112307

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  1  6  2  0
  2  6  1  0
  1  7  1  0
  3  7  1  0
  3  8  1  0
  5  8  2  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  5 11  1  0
M  END
> <Source_Id>
28989

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Xanthine"

> <Canonical_Smiles>
Oc1nc(O)c2nc[nH]c2n1

> <MMDid>
41066

> <Molecular_Formula>
C5H4N4O2

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.033426

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
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 30 67  1  0
M  END
> <Source_Id>
28995

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Stearoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41067

> <Molecular_Formula>
C39H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1033.37618

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  1  0
 15 22  1  0
 11 23  2  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  END
> <Source_Id>
28996

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dihydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=N)N=C3O)cc1)C(=O)O

> <MMDid>
41068

> <Molecular_Formula>
C19H21N7O6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.155333

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 15 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
M  END
> <Source_Id>
28999

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin H2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
41069

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  1  1  1
  1  3  1  0
  2  4  1  0
  5  6  2  0
  2  7  1  0
  5  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  2  0
  4 11  1  0
  5 12  1  0
M  END
> <Source_Id>
29003

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Carbamoyl-L-aspartate"

> <Canonical_Smiles>
OC(=O)C[C@H](NC(=N)O)C(=O)O

> <MMDid>
41070

> <Molecular_Formula>
C5H8N2O5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.043323

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  2 10  2  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
 12  8  1  1
  9 12  1  0
 13  6  1  1
  7 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  8 22  1  0
 11 22  1  0
  9 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  1 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
M  END
> <Source_Id>
29005

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Methyltetrahydrofolate"

> <Canonical_Smiles>
CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC3=C1C(=NC(=N)N3)O

> <MMDid>
41071

> <Molecular_Formula>
C20H25N7O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
459.186633

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  1
  9 14  1  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  END
> <Source_Id>
29012

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dCTP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41072

> <Molecular_Formula>
C9H16N3O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.989603

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  7  4  1  1
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  6 13  1  1
  9 14  1  0
 10 15  2  0
  4 23  1  0
  7 24  1  0
  8 24  1  0
 16 27  1  0
 17 27  1  0
 18 27  2  0
 25 27  1  0
 19 28  1  0
 20 28  2  0
 23 28  1  0
 26 28  1  0
 21 29  1  0
 22 29  2  0
 25 29  1  0
 26 29  1  0
M  END
> <Source_Id>
29013

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dTTP"

> <Canonical_Smiles>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N=C1O

> <MMDid>
41073

> <Molecular_Formula>
C10H17N2O14P3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.989269

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  5 12  1  1
  7 13  1  0
  9 14  2  0
  4 22  1  0
  6 23  1  0
  8 23  1  0
 15 26  1  0
 16 26  1  0
 17 26  2  0
 24 26  1  0
 18 27  1  0
 19 27  2  0
 22 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 25 28  1  0
M  END
> <Source_Id>
29014

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dUTP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41074

> <Molecular_Formula>
C9H15N2O14P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
467.973619

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 18 25  2  0
 13 26  2  0
 16 26  1  0
 14 27  2  0
 20 27  1  0
 15 28  1  0
 22 28  2  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 19 32  1  0
 21 33  1  0
 24 34  1  0
 28 34  1  0
 25 35  1  0
 29 35  1  0
 26 36  1  0
 33 36  1  0
 27 37  1  0
 32 37  1  0
 30 38  2  0
 30 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  2  0
 33 43  2  0
M  END
> <Source_Id>
29018

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bilirubin"

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O

> <MMDid>
41075

> <Molecular_Formula>
C33H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
584.263486

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
  9 16  1  0
 14 17  1  0
 12 18  1  0
 19 20  2  0
  7 21  1  0
 10 21  1  0
  8 22  2  0
 15 22  1  0
 11 23  2  0
 14 23  1  0
 12 24  1  0
 16 24  1  0
 15 25  1  0
 19 25  1  0
 17 26  2  0
 19 26  1  0
 13 27  2  0
 13 28  1  0
 16 29  2  0
 17 30  1  0
 18 31  2  0
 18 32  1  0
M  END
> <Source_Id>
29021

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Folate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3NC(=N)N=C(O)c3n2)cc1)C(=O)O

> <MMDid>
41076

> <Molecular_Formula>
C19H19N7O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.139683

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 28 24  1  1
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 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
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 35 43  1  0
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 36 44  2  0
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 31 45  1  0
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 36 46  1  0
 38 46  1  1
 29 47  1  0
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 32 49  1  1
 34 50  1  1
 37 51  1  0
 24 59  1  0
 25 60  1  0
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 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29023

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Oleoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41077

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 14 10  1  1
  6 15  1  0
  4 16  1  0
  5 17  1  0
 14 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  0
  8 28  1  0
 15 28  2  0
  7 29  1  0
 24 29  2  0
 12 30  2  0
 22 30  1  0
 12 31  1  0
 23 31  2  0
 13 32  2  0
 18 32  1  0
 13 33  1  0
 23 33  1  0
 25 33  1  1
 15 34  1  0
 16 35  2  0
 16 36  1  0
 17 37  2  0
 19 38  1  1
 21 39  1  1
 24 40  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 25 50  1  0
 20 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  9 56  1  0
 17 56  1  0
M  END
> <Source_Id>
29027

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glutaryl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CCCC(=O)O)O)O

> <MMDid>
41078

> <Molecular_Formula>
C26H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.14691

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  2  0
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  6 28  1  0
 15 28  2  0
  5 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
 25 39  2  0
 25 40  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 24 50  1  0
 19 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  7 56  1  0
 16 56  1  0
M  END
> <Source_Id>
29028

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Itaconyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CC(=C)C(=O)O)O)O

> <MMDid>
41079

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210911002D

 91 97  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Co  0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  1  0
 34 38  1  0
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 41 27  1  1
 23 42  2  0
 15 43  1  0
 16 44  1  0
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 35 50  1  0
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 52 53  1  0
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 33 55  2  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
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 59  8  1  1
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 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
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 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
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 39 70  1  0
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 55 71  1  0
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 40 75  1  0
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 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  END
> <Source_Id>
29029

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cob(II)alamin"

> <Canonical_Smiles>
[Co].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)C(C)(C)[C@@H]3CCC(=N)O)OP(=O)(O)O[C@H]6[C@@H]
(O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
41080

> <Molecular_Formula>
C62H90CoN13O14P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1330.5799842

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  1  0
  6  5  1  1
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 12  1  0
  7 13  2  0
  7 14  1  0
 11 14  2  0
  3 15  1  0
 10 15  1  1
 11 15  1  0
  8 16  1  1
  9 17  1  1
 11 18  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 25  1  0
 19 27  1  0
 20 27  2  0
 23 27  1  0
 26 27  1  0
 21 28  1  0
 22 28  2  0
 24 28  1  0
 26 28  1  0
M  END
> <Source_Id>
29033

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CDPethanolamine"

> <Canonical_Smiles>
NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
41081

> <Molecular_Formula>
C11H20N4O11P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.060385

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29035

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin E2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41082

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  3  6  1  0
  1  9  1  0
  7  9  1  0
  8  9  2  0
M  END
> <Source_Id>
29037

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Sulfino-L-alanine"

> <Canonical_Smiles>
N[C@@H](CS(=O)O)C(=O)O

> <MMDid>
41083

> <Molecular_Formula>
C3H7NO4S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
153.00958

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  8 12  1  0
  9 12  2  0
  9 13  1  0
M  END
> <Source_Id>
29039

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N1-Acetylspermidine"

> <Canonical_Smiles>
CC(=NCCCNCCCCN)O

> <MMDid>
41084

> <Molecular_Formula>
C9H21N3O

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
187.168462

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  1 13  1  0
  2 13  1  0
  7 13  2  0
  3 14  1  0
  8 14  1  0
  9 14  2  0
  4 15  1  0
 10 15  1  0
 11 15  1  0
 12 21  1  0
 16 23  1  0
 17 23  1  0
 18 23  2  0
 22 23  1  0
 19 24  1  0
 20 24  2  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
29041

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dolichyl diphosphate"

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CCC=C(C)C

> <MMDid>
41085

> <Molecular_Formula>
C15H30O7P2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.146679

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
M  END
> <Source_Id>
29042

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-L-glutamate"

> <Canonical_Smiles>
CC(=N[C@@H](CCC(=O)O)C(=O)O)O

> <MMDid>
41086

> <Molecular_Formula>
C7H11NO5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.063724

$$$$

  SciTegic01210911002D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 13  1  0
  2 13  1  0
 14  9  1  1
  5 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  3 25  1  0
  4 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  7 27  1  0
 15 27  2  0
  6 28  1  0
 22 28  2  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
 15 33  1  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
 24 37  2  0
  9 45  1  0
 10 46  1  0
 14 47  1  0
 23 47  1  0
 18 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  8 53  1  0
 24 53  1  0
M  END
> <Source_Id>
29045

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methylpropanoyl-CoA"

> <Canonical_Smiles>
CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41087

> <Molecular_Formula>
C25H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
837.15708

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29048

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin F2alpha"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41088

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  2 11  2  0
  4 11  1  0
  7 12  1  0
 10 12  2  0
  8 13  2  0
 10 13  1  0
  2 14  1  0
  7 14  1  0
  9 14  1  1
  5 15  1  1
  6 16  1  1
  8 17  1  0
 10 18  1  0
  1 22  1  0
  3 23  1  0
  9 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
29052

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Xanthosine 5'-phosphate"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c(O)nc(O)nc23

> <MMDid>
41089

> <Molecular_Formula>
C10H13N4O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.042018

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
  9 21  2  0
 20 22  2  0
  7 23  1  0
 11 23  1  0
  8 24  1  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 16 26  1  0
 20 26  1  0
 18 27  2  0
 20 27  1  0
  9 28  1  0
 12 28  1  0
 15 28  1  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
29053

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Formiminotetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CCC(NC(=O)c1ccc(NCC2CNC3=C(N2C=N)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
41090

> <Molecular_Formula>
C20H24N8O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.181882

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  4  1  0
  5  3  1  1
  2  6  1  0
  4  7  1  0
  5  8  1  0
  4  9  1  1
  5 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  3 16  1  0
M  END
> <Source_Id>
29056

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gamma-L-Glutamyl-L-cysteine"

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CS)C(=O)O)O)C(=O)O

> <MMDid>
41091

> <Molecular_Formula>
C8H14N2O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.062344

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  4  5  1  0
  2  6  2  0
  4  7  1  1
  5  8  1  1
  3 12  1  0
  9 13  1  0
 10 13  1  0
 11 13  2  0
 12 13  1  0
M  END
> <Source_Id>
29059

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Deoxy-D-ribose 5-phosphate"

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)CC=O

> <MMDid>
41092

> <Molecular_Formula>
C5H11O7P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.024242

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  2  0
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29064

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)CC1=O

> <MMDid>
41093

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 20 24  1  0
 22 24  1  0
M  END
> <Source_Id>
29066

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dCDP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41094

> <Molecular_Formula>
C9H15N3O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

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0

> <Na_Count>
0

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0

> <Si_Count>
0

> <P_Count>
2

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

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0

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0

> <As_Count>
0

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0

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0

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0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

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0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

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0

> <Ba_Count>
0

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0

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0

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0

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0

> <Pm_Count>
0

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0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.023271

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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  4  7  2  0
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  5  8  1  0
  6  9  2  0
  6 10  1  0
M  END
> <Source_Id>
29072

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Urocanate"

> <Canonical_Smiles>
OC(=O)C=Cc1cnc[nH]1

> <MMDid>
41095

> <Molecular_Formula>
C6H6N2O2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

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0

> <Na_Count>
0

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0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

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0

> <Ar_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Sr_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <Pd_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.042928

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  3  8  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  7 11  1  0
  9 11  1  0
  5 12  1  0
  8 12  2  0
  4 13  1  0
 10 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  1
 10 17  1  0
  6 18  1  0
M  END
> <Source_Id>
29078

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pantetheine"

> <Canonical_Smiles>
CC(C)(CO)[C@@H](O)C(=NCCC(=NCCS)O)O

> <MMDid>
41096

> <Molecular_Formula>
C11H22N2O4S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.130029

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
> <Source_Id>
29084

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pantothenate"

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=NCCC(=O)O)O

> <MMDid>
41097

> <Molecular_Formula>
C9H17NO5

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.110674

$$$$

  SciTegic01210911002D

 53 55  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  2  0
  6  7  1  0
  8  9  1  0
 14 10  1  1
  6 15  1  0
  5 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 11 25  1  0
 20 25  1  0
 21 26  1  0
  8 27  1  0
 15 27  2  0
  7 28  1  0
 23 28  2  0
 12 29  2  0
 21 29  1  0
 12 30  1  0
 22 30  2  0
 13 31  2  0
 17 31  1  0
 13 32  1  0
 22 32  1  0
 24 32  1  1
 15 33  1  0
 16 34  2  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 24 47  1  0
 19 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  9 53  1  0
 16 53  1  0
M  END
> <Source_Id>
29086

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Crotonoyl-CoA"

> <Canonical_Smiles>
CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41098

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210911002D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 11  7  1  1
  3 12  1  0
 11 14  1  0
 14 15  1  0
 13 17  2  0
 13 18  1  0
 16 19  1  0
 15 20  1  0
  1 21  1  0
  2 21  1  0
  8 21  1  0
 16 21  1  0
 17 22  1  0
  5 23  1  0
 12 23  2  0
  4 24  1  0
 19 24  2  0
  9 25  2  0
 17 25  1  0
  9 26  1  0
 18 26  2  0
 10 27  2  0
 13 27  1  0
 10 28  1  0
 18 28  1  0
 20 28  1  1
 12 29  1  0
 14 30  1  1
 15 31  1  1
 16 32  1  1
 19 33  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 20 40  1  0
 34 42  1  0
 35 42  2  0
 38 42  1  0
 41 42  1  0
 36 43  1  0
 37 43  2  0
 39 43  1  0
 41 43  1  0
  6 44  1  0
M  END
> <Source_Id>
29088

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dephospho-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCS)O)O

> <MMDid>
41099

> <Molecular_Formula>
C21H35N7O13P2S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
687.148883

$$$$

  SciTegic01210911002D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  2  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  4 15  1  0
 13 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
  3 24  1  0
 10 24  1  0
 19 24  1  0
 20 25  1  0
  7 26  1  0
 14 26  2  0
  6 27  1  0
 22 27  2  0
 11 28  2  0
 20 28  1  0
 11 29  1  0
 21 29  2  0
 12 30  2  0
 16 30  1  0
 12 31  1  0
 21 31  1  0
 23 31  1  1
 14 32  1  0
 15 33  2  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 23 46  1  0
 18 47  1  1
 37 49  1  0
 38 49  1  0
 39 49  2  0
 47 49  1  0
 40 50  1  0
 41 50  2  0
 44 50  1  0
 48 50  1  0
 42 51  1  0
 43 51  2  0
 45 51  1  0
 48 51  1  0
  8 52  1  0
 15 52  1  0
M  END
> <Source_Id>
29089

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Propenoyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)C=C)O)O

> <MMDid>
41100

> <Molecular_Formula>
C24H38N7O17P3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
821.12578

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 15  2  0
 14 16  1  0
 14 17  1  0
 18 15  1  1
 19 16  1  1
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
29092

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Leukotriene A4"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H]1O[C@H]1CCCC(=O)O

> <MMDid>
41101

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  7  2  0
  2  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 14 15  2  0
  5 16  1  0
  8 16  1  0
  6 17  1  0
 11 17  1  0
  9 18  2  0
 10 18  1  0
 11 19  1  0
 14 19  1  0
 12 20  2  0
 14 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  2  0
M  END
> <Source_Id>
29093

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dihydropteroate"

> <Canonical_Smiles>
OC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=N)N=C3O)cc1

> <MMDid>
41102

> <Molecular_Formula>
C14H14N6O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
6

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.112739

$$$$

  SciTegic01210911002D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  1  7  2  0
  8 10  1  0
  9 11  1  0
  2 16  1  0
  3 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  1  0
 19 22  1  0
  9 23  1  0
 20 23  2  0
 12 24  2  0
 16 24  1  0
 14 25  2  0
 17 25  1  0
 13 26  2  0
 18 26  1  0
 12 27  1  0
 19 27  2  0
 13 28  1  0
 20 28  1  0
 14 29  1  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 15 31  2  0
 23 31  1  0
 10 32  1  0
 11 33  1  0
 24 34  1  0
 25 34  1  0
 26 35  1  0
 29 35  2  0
 27 36  1  0
 30 36  1  0
 28 37  2  0
 31 37  1  0
 32 38  2  0
 32 39  1  0
 33 40  2  0
 33 41  1  0
M  END
> <Source_Id>
29094

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ferricytochrome"

> <Canonical_Smiles>
[Fe].CC1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
41103

> <Molecular_Formula>
C33H34FeN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.1976208

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  5 10  2  0
M  END
> <Source_Id>
29097

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Oxoglutaramate"

> <Canonical_Smiles>
OC(=N)CCC(=O)C(=O)O

> <MMDid>
41104

> <Molecular_Formula>
C5H7NO4

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.037509

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  8 17  1  0
  1 20  1  0
  3 21  1  0
  9 21  1  0
  6 22  1  1
 18 23  1  0
 19 23  2  0
 20 23  1  0
 22 23  1  0
M  END
> <Source_Id>
29098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3',5'-Cyclic GMP"

> <Canonical_Smiles>
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n3cnc4C(=NC(=N)Nc34)O

> <MMDid>
41105

> <Molecular_Formula>
C10H12N5O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.047437

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  4  5  1  0
  1  8  1  0
  4  9  1  0
  7  9  2  0
  2 10  1  0
  6 10  2  0
  6 11  1  0
  9 11  1  0
  3 12  1  0
 11 12  2  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 12 14  1  0
  8 15  1  0
 10 16  1  0
M  END
> <Source_Id>
29104

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetylserotonin"

> <Canonical_Smiles>
CC(=NCCc1c[nH]c2ccc(O)cc12)O

> <MMDid>
41106

> <Molecular_Formula>
C12H14N2O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.105528

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  6  1  0
  7  4  1  1
  2  8  1  0
  3  9  1  0
  7 10  1  0
  6 11  1  0
  6 12  1  1
  3 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  5 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  1  0
 11 20  2  0
 11 21  1  0
  4 22  1  0
  5 22  1  0
M  END
> <Source_Id>
29110

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Formylglutathione"

> <Canonical_Smiles>
N[C@@H](CCC(=N[C@@H](CSC=O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41107

> <Molecular_Formula>
C11H17N3O7S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.078723

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  2 14  1  0
  5 14  1  0
 15 10  1  1
  6 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 14 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 20 26  1  0
 21 27  1  0
  8 28  1  0
 16 28  2  0
  7 29  1  0
 23 29  2  0
 12 30  2  0
 21 30  1  0
 12 31  1  0
 22 31  2  0
 13 32  2  0
 17 32  1  0
 13 33  1  0
 22 33  1  0
 24 33  1  1
 16 34  1  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 25 38  2  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  9 54  1  0
 25 54  1  0
M  END
> <Source_Id>
29111

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methylbutanoyl-CoA"

> <Canonical_Smiles>
CCC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41108

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  2  5  1  0
  4  6  1  0
  3  7  2  0
  4  7  1  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  END
> <Source_Id>
29113

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-L-aspartate"

> <Canonical_Smiles>
CC(=N[C@@H](CC(=O)O)C(=O)O)O

> <MMDid>
41109

> <Molecular_Formula>
C6H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.048074

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  1  4  1  0
  3  5  1  0
  2  6  2  0
  3  6  1  0
  2  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
M  END
> <Source_Id>
29114

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Formyl-L-aspartate"

> <Canonical_Smiles>
OC=N[C@@H](CC(=O)O)C(=O)O

> <MMDid>
41110

> <Molecular_Formula>
C5H7NO5

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.032424

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  4  1  1  1
  2  5  1  0
  4  6  1  0
  3  7  2  0
  4  7  1  0
  3  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  END
> <Source_Id>
29115

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Formyl-L-glutamate"

> <Canonical_Smiles>
OC=N[C@@H](CCC(=O)O)C(=O)O

> <MMDid>
41111

> <Molecular_Formula>
C6H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
175.048074

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Cl  0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  END
> <Source_Id>
29120

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin monophosphate"

> <Canonical_Smiles>
Cl.CC1=NC=C(CN2=CSC(=C2C)CCOP(=O)(O)O)C(=N)N1

> <MMDid>
41112

> <Molecular_Formula>
C12H19ClN4O4PS

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.05531671

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
29123

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sorbitol 6-phosphate"

> <Canonical_Smiles>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
41113

> <Molecular_Formula>
C6H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.045372

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  5 11  2  0
 10 11  1  0
  3 12  1  0
  8 12  1  1
 10 12  1  0
  5 13  1  0
  6 14  1  1
  7 15  1  1
  9 16  2  0
  9 17  1  0
 10 18  2  0
  2 22  1  0
  4 23  1  0
  8 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  2  0
 22 24  1  0
M  END
> <Source_Id>
29124

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Orotidine 5'-phosphate"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C(=O)N=C(O)C=C2C(=O)O

> <MMDid>
41114

> <Molecular_Formula>
C10H13N2O11P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.0257

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  3  1  1
  6  7  1  0
  3  8  1  0
  1 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  5 12  1  1
  6 13  1  1
  8 14  1  0
  9 15  1  0
  2 19  1  0
  4 20  1  0
  7 20  1  0
 16 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  1  0
M  END
> <Source_Id>
29135

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pseudouridine 5'-phosphate"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)c2cnc(O)nc2O

> <MMDid>
41115

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  8  1  0
  9  3  1  1
  7  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
 10 13  2  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 17  2  0
  8 18  1  0
  9 19  1  0
 12 19  1  0
M  END
> <Source_Id>
29136

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Succinyldihydrolipoamide"

> <Canonical_Smiles>
OC(=N)CCCC[C@H](CCS)SC(=O)CCC(=O)O

> <MMDid>
41116

> <Molecular_Formula>
C12H21NO4S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
307.091201

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  2  0
  7  1  1  1
  2  8  1  0
  9  5  1  1
  7  9  1  0
 10  6  1  1
  3 11  1  0
  7 13  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
  8 19  2  0
 12 19  1  1
 11 20  2  0
 18 20  1  0
  4 21  1  0
 16 21  1  1
 18 21  1  0
  5 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  1
 14 26  1  1
 15 27  1  1
 18 28  2  0
  6 33  1  0
 10 34  1  0
 16 34  1  0
  9 35  1  0
 17 35  1  0
 17 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
29137

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDP-N-acetyl-D-mannosamine"

> <Canonical_Smiles>
C[C@H]1[C@H](O)[C@H](N=C(C)O)C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)O[C@@H]1CO

> <MMDid>
41117

> <Molecular_Formula>
C18H29N3O16P2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.102311

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  1
  3  8  1  1
  4  9  1  1
  5 10  2  0
  6 11  1  0
  6 12  2  0
  1 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
29145

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Phospho-2-dehydro-D-gluconate"

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)C(=O)C(=O)O

> <MMDid>
41118

> <Molecular_Formula>
C6H11O10P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
274.008987

$$$$

  SciTegic01210911002D

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  1  1  1
  5  2  1  1
  4  7  1  0
  5  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
  6 13  1  0
 10 14  1  0
 11 15  1  0
 16 17  2  0
  3 18  2  0
  6 18  1  0
 12 19  1  0
 16 19  1  0
 13 20  2  0
 16 20  1  0
  3 21  1  0
 12 21  1  0
 14 21  1  1
  7 22  2  0
  8 23  1  1
  9 24  1  1
 10 25  1  1
 11 26  1  1
 13 27  1  0
  2 32  1  0
  4 33  1  0
 15 33  1  0
  5 34  1  0
 14 34  1  0
 15 35  1  1
 28 37  1  0
 29 37  2  0
 32 37  1  0
 36 37  1  0
 30 38  1  0
 31 38  2  0
 35 38  1  0
 36 38  1  0
M  END
> <Source_Id>
29147

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"GDP-4-dehydro-6-deoxy-D-mannose"

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)O)[C@@H](O)[C@@H](O)C1=O

> <MMDid>
41119

> <Molecular_Formula>
C16H23N5O15P2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.066594

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  1
  3 10  2  0
  5 10  1  1
  2 11  1  0
  3 12  1  0
  6 13  1  1
  7 14  1  1
  4 15  1  0
  8 15  1  0
M  END
> <Source_Id>
29151

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-beta-D-glucosaminylamine"

> <Canonical_Smiles>
CC(=N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O)O

> <MMDid>
41120

> <Molecular_Formula>
C8H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
220.105923

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 13  2  0
  8 14  2  0
  7 15  1  0
  8 16  1  0
 11 17  1  0
 12 18  1  0
 19 21  2  0
 20 22  2  0
  3 23  2  0
  7 23  1  0
  4 24  2  0
  8 24  1  0
 13 25  1  0
 19 25  1  0
 14 26  1  0
 20 26  1  0
 15 27  2  0
 19 27  1  0
 16 28  2  0
 20 28  1  0
  3 29  1  0
 13 29  1  0
 17 29  1  1
  4 30  1  0
 14 30  1  0
 18 30  1  1
  9 31  1  1
 10 32  1  1
 11 33  1  1
 12 34  1  1
 15 35  1  0
 16 36  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
 17 47  1  0
  6 48  1  0
 18 48  1  0
 37 52  1  0
 38 52  2  0
 45 52  1  0
 49 52  1  0
 39 53  1  0
 40 53  2  0
 46 53  1  0
 50 53  1  0
 41 54  1  0
 42 54  2  0
 49 54  1  0
 51 54  1  0
 43 55  1  0
 44 55  2  0
 50 55  1  0
 51 55  1  0
M  END
> <Source_Id>
29156

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"P1,P4-Bis(5'-guanosyl) tetraphosphate"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=NC(=N)Nc34)O)n5cnc6C(=NC(=N)Nc56)O

> <MMDid>
41121

> <Molecular_Formula>
C20H28N10O21P4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
868.038103

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
  7 14  1  0
 10 14  1  0
  8 15  2  0
 12 15  1  0
 16 11  1  1
 17 12  1  1
 16 17  1  0
 13 18  1  0
 16 18  1  0
 19 13  1  1
 17 19  1  0
  9 20  1  0
 14 21  1  1
 18 22  1  1
 20 23  2  0
 20 24  1  0
 15 25  1  0
 19 25  1  0
M  END
> <Source_Id>
29160

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin I2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@@H]2OC(=CCCCC(=O)O)C[C@H]12

> <MMDid>
41122

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  6  2  1  1
  5  6  1  0
  1  7  1  0
  8  9  2  0
  8 10  1  0
  3 11  2  0
  9 11  1  0
  3 12  1  0
 10 12  2  0
  4 13  2  0
  8 13  1  0
  4 14  1  0
  7 14  1  1
  9 14  1  0
  5 15  1  1
 10 16  1  0
  2 22  1  0
  6 23  1  0
  7 23  1  0
 17 25  1  0
 18 25  1  0
 19 25  2  0
 24 25  1  0
 20 26  1  0
 21 26  2  0
 22 26  1  0
 24 26  1  0
M  END
> <Source_Id>
29161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dIDP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
41123

> <Molecular_Formula>
C10H14N4O10P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.01852

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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  6  2  1  1
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  9 11  1  0
  3 12  1  0
 10 12  2  0
  4 13  2  0
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  5 15  1  1
 10 16  1  0
  2 24  1  0
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 24 29  1  0
 27 29  1  0
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 23 30  2  0
 26 30  1  0
 27 30  1  0
M  END
> <Source_Id>
29162

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dITP"

> <Canonical_Smiles>
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2cnc3c(O)ncnc23

> <MMDid>
41124

> <Molecular_Formula>
C10H15N4O13P3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
491.984852

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
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  9 10  1  0
  2 11  1  0
  8 11  1  1
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  9 14  2  0
  4 20  1  0
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 15 23  1  0
 16 23  1  0
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 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  END
> <Source_Id>
29163

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dUDP"

> <Canonical_Smiles>
OC1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41125

> <Molecular_Formula>
C9H14N2O11P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
388.007287

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 10 11  1  0
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 16  7  1  1
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  6 48  1  0
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 48 52  1  0
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 51 53  1  0
M  END
> <Source_Id>
29164

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"FADH2"

> <Canonical_Smiles>
Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C

> <MMDid>
41126

> <Molecular_Formula>
C27H35N9O15P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
9

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.17279

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  4  3  1  1
  1  5  1  0
  4  7  1  0
  6  7  1  0
  6  8  1  0
  5 10  2  0
  9 10  1  0
  2 11  1  0
  8 11  1  1
  9 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  1
  9 15  2  0
  4 19  1  0
  8 19  1  0
  7 20  1  1
 16 21  1  0
 17 21  1  0
 18 21  2  0
 20 21  1  0
M  END
> <Source_Id>
29165

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3'-UMP"

> <Canonical_Smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2C=CC(=NC2=O)O

> <MMDid>
41127

> <Molecular_Formula>
C9H13N2O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.03587

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  9 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
M  END
> <Source_Id>
29170

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hippurate"

> <Canonical_Smiles>
OC(=O)CN=C(O)c1ccccc1

> <MMDid>
41128

> <Molecular_Formula>
C9H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.058244

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 17 18  1  0
 15 19  1  0
 18 19  1  0
 20 16  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  1
 16 26  1  0
 19 27  1  1
 21 28  1  1
 22 29  1  1
 23 30  1  1
 17 31  1  0
 24 31  1  1
 20 32  1  0
 24 32  1  0
M  END
> <Source_Id>
29178

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Psychosine"

> <Canonical_Smiles>
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
41129

> <Molecular_Formula>
C24H47NO7

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
461.335254

$$$$

  SciTegic01210911002D

 76 82  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 10 12  1  0
 11 13  1  0
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 23  1  1  1
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 24 16  1  1
 17 24  1  0
 10 25  1  0
 16 25  1  0
 26  7  1  1
 23 26  1  0
 27  8  1  1
 28 18  1  1
 17 29  1  0
 30 19  1  1
 18 31  1  0
 11 32  1  0
  9 33  1  0
 34 27  1  1
 28 34  1  0
 29 34  1  0
 30 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 20 43  1  0
 38 43  1  0
 44  4  1  1
 12 44  1  0
 24 44  1  0
 28 44  1  0
 45  5  1  1
 26 45  1  0
 27 45  1  0
 31 45  1  0
 39 46  1  0
 14 47  1  0
 32 47  2  0
 13 48  1  0
 41 48  2  0
 21 49  2  0
 39 49  1  0
 21 50  1  0
 40 50  2  0
 22 51  2  0
 35 51  1  0
 22 52  1  0
 40 52  1  0
 42 52  1  1
 25 53  1  1
 29 54  1  1
 31 55  1  1
 32 56  1  0
 33 57  2  0
 36 58  1  1
 38 59  1  1
 41 60  1  0
 19 68  1  0
 20 69  1  0
 30 70  1  0
 42 70  1  0
 37 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 15 76  1  0
 33 76  1  0
M  END
> <Source_Id>
29180

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Choloyl-CoA"

> <Canonical_Smiles>
C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45
C

> <MMDid>
41130

> <Molecular_Formula>
C45H74N7O20P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1157.392225

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29182

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lauroyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41131

> <Molecular_Formula>
C33H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.28228

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  1
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
29183

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Oxoproline"

> <Canonical_Smiles>
OC(=O)[C@@H]1CCC(=N1)O

> <MMDid>
41132

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 14  1  1  1
  4 14  1  0
 15 10  1  1
 11 15  1  0
  8 16  1  0
 10 16  1  0
 17  5  1  1
 14 17  1  0
 18  6  1  1
 19 12  1  1
 11 20  1  0
 12 21  1  0
  7 22  1  0
 13 23  1  0
 24 18  1  1
 19 24  1  0
 20 24  1  0
 25  2  1  1
  9 25  1  0
 15 25  1  0
 19 25  1  0
 26  3  1  1
 17 26  1  0
 18 26  1  0
 21 26  1  0
 13 27  1  0
 22 27  2  0
 16 28  1  1
 20 29  1  1
 21 30  1  1
 22 31  1  0
 23 32  2  0
 23 33  1  0
M  END
> <Source_Id>
29185

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glycocholate"

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
41133

> <Molecular_Formula>
C26H43NO6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
465.309039

$$$$

  SciTegic01210911002D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
 18 14  1  1
 10 19  1  0
  9 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 15 29  1  0
 24 29  1  0
 25 30  1  0
 12 31  1  0
 19 31  2  0
 11 32  1  0
 27 32  2  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  2  0
 17 35  2  0
 21 35  1  0
 17 36  1  0
 26 36  1  0
 28 36  1  1
 19 37  1  0
 20 38  2  0
 22 39  1  1
 24 40  1  1
 27 41  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 28 51  1  0
 23 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
 13 57  1  0
 20 57  1  0
M  END
> <Source_Id>
29187

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Octanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41134

> <Molecular_Formula>
C29H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.21968

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29189

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Linoleoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41135

> <Molecular_Formula>
C39H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.34488

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
29190

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Phytanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41136

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210911002D

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  2  3  1  0
  3  4  1  0
  4  5  1  0
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  7  8  2  0
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  7 10  1  0
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 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29191

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Leukotriene B4"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)O

> <MMDid>
41137

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 43 42  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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 18 19  1  0
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 29 40  1  0
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 30 42  1  0
 21 43  1  0
 25 43  1  0
M  END
> <Source_Id>
29192

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Leukotriene C4"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
41138

> <Molecular_Formula>
C30H47N3O9S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
625.303303

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 11 19  1  0
 20 14  1  1
 15 21  1  1
 19 22  2  0
 19 23  1  0
 17 24  1  0
 20 24  1  0
 18 25  1  0
 20 25  1  0
M  END
> <Source_Id>
29195

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thromboxane A2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41139

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  3 14  1  0
  9 14  1  0
 15 10  1  1
  5 16  1  0
  4 17  1  0
  9 18  1  0
 15 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  1 27  1  0
  2 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  7 29  1  0
 16 29  2  0
  6 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 14 35  2  0
 16 36  1  0
 17 37  2  0
 17 38  1  0
 18 39  2  0
 20 40  1  1
 22 41  1  1
 25 42  1  0
 10 50  1  0
 11 51  1  0
 15 52  1  0
 26 52  1  0
 21 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
  8 58  1  0
 18 58  1  0
M  END
> <Source_Id>
29197

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxoadipyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CC(=O)CCC(=O)O)O)O

> <MMDid>
41140

> <Molecular_Formula>
C27H42N7O20P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.141825

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29198

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Arachidonyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41141

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 17  1  1  1
  4 17  1  0
 18  5  1  1
 16 18  1  0
 10 19  1  0
 16 19  1  0
 20  6  1  1
 21  7  1  1
 17 21  1  0
 22  8  1  1
 20 22  1  0
 23 11  1  1
 20 23  1  0
  9 24  1  0
 25  2  1  1
 12 25  1  0
 18 25  1  0
 23 25  1  0
 26  3  1  1
 13 26  1  0
 21 26  1  0
 22 26  1  0
 14 27  1  0
 24 27  2  0
 19 28  1  1
 24 29  1  0
 15 33  1  0
 30 33  1  0
 31 33  2  0
 32 33  2  0
M  END
> <Source_Id>
29208

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Taurolithocholate"

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
41142

> <Molecular_Formula>
C26H45NO5S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.301845

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  1
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29209

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetradecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41143

> <Molecular_Formula>
C35H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.31358

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  4  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
M  END
> <Source_Id>
29212

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Ureidopropionate"

> <Canonical_Smiles>
OC(=O)CCNC(=N)O

> <MMDid>
41144

> <Molecular_Formula>
C4H8N2O3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
132.053493

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  6  7  1  0
  5  8  2  0
  6  8  1  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  2 12  1  0
  4 12  1  0
M  END
> <Source_Id>
29215

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetylmethionine"

> <Canonical_Smiles>
CSCCC(N=C(C)O)C(=O)O

> <MMDid>
41145

> <Molecular_Formula>
C7H13NO3S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.061615

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 P   0  0
  5  1  1  1
  6  2  1  1
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
  7 12  1  0
  7 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
  3 17  2  0
  7 17  1  0
  4 18  2  0
 13 18  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  0
  3 20  1  0
 13 20  1  0
 15 20  1  1
  8 21  1  1
  9 22  1  1
 10 23  1  1
 11 24  1  1
  1 35  1  0
  2 36  1  0
  5 37  1  0
 14 37  1  0
  6 38  1  0
 15 38  1  0
 25 41  1  0
 26 41  1  0
 27 41  2  0
 35 41  1  0
 28 42  1  0
 29 42  1  0
 30 42  2  0
 39 42  1  0
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 32 43  2  0
 36 43  1  0
 40 43  1  0
 33 44  1  0
 34 44  2  0
 39 44  1  0
 40 44  1  0
M  END
> <Source_Id>
29220

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Phosphoribosyl-ATP"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)(O)O)N2C=Nc3c(ncn3[C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)C2=N

> <MMDid>
41146

> <Molecular_Formula>
C15H25N5O20P4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.004343

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 14  1  0
 15 10  1  1
  5 16  1  0
  9 17  1  0
 15 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 24 29  2  0
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 22 30  1  0
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 23 31  2  0
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 13 33  1  0
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 25 33  1  1
 16 34  1  0
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 19 36  1  1
 21 37  1  1
 24 38  1  0
 10 46  1  0
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 40 51  1  0
 41 51  2  0
 49 51  1  0
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 47 53  1  0
 50 53  1  0
  8 54  1  0
 17 54  1  0
M  END
> <Source_Id>
29226

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Methylbutanoyl-CoA"

> <Canonical_Smiles>
CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41147

> <Molecular_Formula>
C26H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
851.17273

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29227

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-cis-Dodecenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41148

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
M  END
> <Source_Id>
29228

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Acetamidobutanoate"

> <Canonical_Smiles>
CC(=NCCCC(=O)O)O

> <MMDid>
41149

> <Molecular_Formula>
C6H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.073894

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  1  1  1
  6  2  1  1
  3  7  1  0
  8  4  1  1
  8 10  1  0
  9 11  1  0
 10 11  1  0
  6 12  1  0
  5 13  1  0
  9 14  1  0
  5 15  1  0
 12 15  2  0
  7 16  2  0
  9 16  1  1
  4 17  1  0
  7 18  1  0
 10 19  1  1
 12 20  1  0
 13 21  2  0
 13 22  1  0
 14 23  1  1
  6 24  1  0
 11 24  1  1
  8 25  1  0
 14 25  1  0
M  END
> <Source_Id>
29231

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetylmuramoyl-Ala"

> <Canonical_Smiles>
C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)O)C(=N[C@H](C)C(=O)O)O

> <MMDid>
41150

> <Molecular_Formula>
C14H24N2O9

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.148183

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  1
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29232

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gamma-Linolenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41151

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 14  2  0
 15 10  1  1
  5 16  1  0
  9 17  1  0
 15 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 21 26  1  0
 22 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 24 29  2  0
 12 30  2  0
 22 30  1  0
 12 31  1  0
 23 31  2  0
 13 32  2  0
 18 32  1  0
 13 33  1  0
 23 33  1  0
 25 33  1  1
 16 34  1  0
 17 35  2  0
 19 36  1  1
 21 37  1  1
 24 38  1  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 25 48  1  0
 20 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  8 54  1  0
 17 54  1  0
M  END
> <Source_Id>
29233

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Methylcrotonyl-CoA"

> <Canonical_Smiles>
CC(=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C

> <MMDid>
41152

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29236

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-trans-Dodecenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41153

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210911002D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 14  1  0
  8 14  2  0
  9 14  1  0
 15 10  1  1
  4 16  1  0
  8 17  1  0
  9 18  1  0
 15 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  6 29  1  0
 16 29  2  0
  5 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 16 35  1  0
 17 36  2  0
 17 37  1  0
 18 38  2  0
 20 39  1  1
 22 40  1  0
 25 41  1  0
 10 49  1  0
 11 50  1  0
 15 51  1  0
 26 51  1  0
 21 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
  7 57  1  0
 18 57  1  0
M  END
> <Source_Id>
29237

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Methylglutaconyl-CoA"

> <Canonical_Smiles>
CC(=CC(=O)O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41154

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 13  1  0
  2 14  1  0
 13 14  1  0
 15  9  1  1
  5 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  3 26  1  0
  4 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  1  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 14 34  2  0
 16 35  1  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
 25 39  2  0
  9 47  1  0
 10 48  1  0
 15 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 25 55  1  0
M  RAD  1  12   1
M  END
> <Source_Id>
29242

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methylacetoacetyl-CoA"

> <Canonical_Smiles>
CC(C(=O)C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23

> <MMDid>
41155

> <Molecular_Formula>
C26H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.151995

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  2 14  1  0
  5 14  2  0
 15 10  1  1
  6 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 14 25  1  0
  3 26  1  0
  4 26  1  0
 11 26  1  0
 20 26  1  0
 21 27  1  0
  8 28  1  0
 16 28  2  0
  7 29  1  0
 23 29  2  0
 12 30  2  0
 21 30  1  0
 12 31  1  0
 22 31  2  0
 13 32  2  0
 17 32  1  0
 13 33  1  0
 22 33  1  0
 24 33  1  1
 16 34  1  0
 18 35  1  1
 20 36  1  1
 23 37  1  0
 25 38  2  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  9 54  1  0
 25 54  1  0
M  END
> <Source_Id>
29243

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methylbut-2-enoyl-CoA"

> <Canonical_Smiles>
CC=C(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41156

> <Molecular_Formula>
C26H42N7O17P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
849.15708

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  6 13  1  0
 10 14  1  0
 11 14  1  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
29244

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Nitrophenyl phosphate"

> <Canonical_Smiles>
OP(=O)(O)Oc1ccc(cc1)N(=O)=O

> <MMDid>
41157

> <Molecular_Formula>
C6H6NO6P

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.993276

$$$$

  SciTegic01210911002D

 55 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
  9 22  1  0
 17 22  1  0
 10 23  1  0
 18 23  1  0
 13 24  1  0
 17 24  2  0
 14 25  1  0
 18 25  2  0
 13 26  2  0
 16 26  1  0
 14 27  2  0
 20 27  1  0
 15 28  1  0
 22 28  2  0
 15 29  1  0
 23 29  2  0
 11 30  1  0
 12 31  1  0
 32 33  1  0
 32 34  1  0
 33 35  1  0
 19 36  1  0
 21 37  1  0
 35 38  1  1
 34 39  1  0
 24 40  1  0
 28 40  1  0
 25 41  1  0
 29 41  1  0
 26 42  1  0
 37 42  1  0
 27 43  1  0
 36 43  1  0
 30 44  2  0
 30 45  1  0
 31 46  2  0
 32 47  1  1
 33 48  1  1
 34 49  1  1
 36 50  2  0
 37 51  2  0
 38 52  2  0
 38 53  1  0
 31 54  1  0
 39 54  1  1
 35 55  1  0
 39 55  1  0
M  END
> <Source_Id>
29245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bilirubin-glucuronoside"

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)c2C)NC1=O

> <MMDid>
41158

> <Molecular_Formula>
C39H44N4O12

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.295576

$$$$

  SciTegic01210911002D

 39 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
  1 23  1  0
  2 23  1  0
 13 23  2  0
  3 24  1  0
  4 24  1  0
 14 24  2  0
  5 25  1  0
 15 25  1  0
 17 25  2  0
  6 26  1  0
 16 26  1  0
 19 26  2  0
  7 27  1  0
 18 27  1  0
 21 27  2  0
 28 21  1  1
 29 22  1  1
 28 29  1  0
 30  8  1  1
 20 30  1  0
 28 30  1  0
 29 30  1  0
 22 36  1  0
 31 38  1  0
 32 38  1  0
 33 38  2  0
 37 38  1  0
 34 39  1  0
 35 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
29247

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Presqualene diphosphate"

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=C[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)[C@]1(C)CCC=C(C)CCC=C(C)C)C)C)C

> <MMDid>
41159

> <Molecular_Formula>
C30H52O7P2

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.318829

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  6  1  0
  2  7  1  0
  8  5  1  1
  3  9  1  0
  4 10  1  0
  8 11  1  0
  7 12  1  0
  6 13  1  0
  7 14  1  1
  4 15  1  0
 11 15  2  0
  8 16  1  0
  9 16  2  0
  6 17  1  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  2  0
  5 25  1  0
 13 25  1  0
M  END
> <Source_Id>
29248

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-S-Lactoylglutathione"

> <Canonical_Smiles>
CC(O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
41160

> <Molecular_Formula>
C13H21N3O8S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.104938

$$$$

  SciTegic01210911002D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 13  2  0
  2 13  1  0
 14  9  1  1
  5 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  3 25  1  0
  4 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  7 27  1  0
 15 27  2  0
  6 28  1  0
 22 28  2  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
 15 33  1  0
 17 34  1  1
 19 35  1  1
 22 36  1  0
 24 37  2  0
  9 45  1  0
 10 46  1  0
 14 47  1  0
 23 47  1  0
 18 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  8 53  1  0
 24 53  1  0
M  END
> <Source_Id>
29249

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Methylprop-2-enoyl-CoA"

> <Canonical_Smiles>
CC(=C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41161

> <Molecular_Formula>
C25H40N7O17P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
835.14143

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
29251

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Formyltetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
41162

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  6 11  2  0
  6 12  1  0
  7 13  1  1
  8 14  1  0
  5 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  1  0
M  END
> <Source_Id>
29252

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-4'-Phosphopantothenate"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@@H](O)C(=NCCC(=O)O)O

> <MMDid>
41163

> <Molecular_Formula>
C9H18NO8P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.077006

$$$$

  SciTegic01210911002D

 41 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  9 13  1  0
 10 13  1  0
  6 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
 18 19  2  0
 11 20  1  0
 18 21  1  0
 14 22  1  0
 15 23  1  0
 24 25  2  0
  9 26  1  0
 12 26  1  0
 10 27  1  0
 19 27  1  0
 13 28  1  0
 18 28  1  0
 14 29  1  0
 16 29  2  0
 15 30  1  0
 20 30  1  0
 19 31  1  0
 24 31  1  0
 21 32  2  0
 24 32  1  0
 16 33  1  0
 17 34  2  0
 17 35  1  0
 20 36  2  0
 21 37  1  0
 22 38  2  0
 22 39  1  0
 23 40  2  0
 23 41  1  0
M  END
> <Source_Id>
29253

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrahydrofolyl-[Glu](n)"

> <Canonical_Smiles>
OC(=O)CCC(N=C(O)CCC(NC(=O)c1ccc(NCC2CNC3=C(N2)C(=NC(=N)N3)O)cc1)C(=O)O)C(=O)O

> <MMDid>
41164

> <Molecular_Formula>
C24H30N8O9

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
8

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
574.213577

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  2  7  2  0
  4  7  1  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  0
  3 10  1  0
  6 10  2  0
  1 11  1  0
  6 11  1  0
M  END
> <Source_Id>
29254

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiopurine S-methylether"

> <Canonical_Smiles>
CSc1ncnc2[nH]cnc12

> <MMDid>
41165

> <Molecular_Formula>
C6H6N4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.031317

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 13 14  1  0
 11 15  2  0
 13 16  1  0
 12 17  1  0
 18 19  1  0
 14 20  1  0
 21 15  1  1
 20 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  1
 17 25  1  0
 20 26  1  1
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 18 31  1  0
 21 31  1  0
M  END
> <Source_Id>
29257

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-Hydroxy-leukotriene E4"

> <Canonical_Smiles>
N[C@@H](CS[C@H](C=CC=CC=CCC=CCCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
41166

> <Molecular_Formula>
C23H37NO6S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.23416

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 17  1  1  1
  4 17  1  0
 18  5  1  1
 16 18  1  0
 10 19  1  0
 16 19  1  0
 20  6  1  1
 21  7  1  1
 17 21  1  0
 22  8  1  1
 20 22  1  0
 23 11  1  1
 20 23  1  0
  9 24  1  0
 25  2  1  1
 12 25  1  0
 18 25  1  0
 23 25  1  0
 26  3  1  1
 13 26  1  0
 21 26  1  0
 22 26  1  0
 14 27  1  0
 24 27  2  0
 24 28  1  0
 19 35  1  1
 15 36  1  0
 29 36  1  0
 30 36  2  0
 31 36  2  0
 32 37  1  0
 33 37  2  0
 34 37  2  0
 35 37  1  0
M  END
> <Source_Id>
29259

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Taurolithocholate sulfate"

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
41167

> <Molecular_Formula>
C26H45NO8S2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.258661

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  1
  4  8  2  0
  5  9  1  1
  6 10  1  1
  1 17  1  0
  2 18  1  0
 11 19  1  0
 12 19  1  0
 13 19  2  0
 17 19  1  0
 14 20  1  0
 15 20  1  0
 16 20  2  0
 18 20  1  0
M  END
> <Source_Id>
29268

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Tagatose 1,6-bisphosphate"

> <Canonical_Smiles>
O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
41168

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  1
  1 11  1  0
  2 11  1  0
  3 11  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
M  END
> <Source_Id>
29269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N6,N6,N6-Trimethyl-L-lysine"

> <Canonical_Smiles>
CN(C)(C)CCCC[C@H](N)C(=O)O

> <MMDid>
41169

> <Molecular_Formula>
C9H21N2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.160303

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  1  0
  4 12  1  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  2  0
  8 17  1  0
M  END
> <Source_Id>
29281

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Lactoyl-5,6,7,8-tetrahydropterin"

> <Canonical_Smiles>
CC(O)C(=O)C1CNC2=C(N1)C(=NC(=N)N2)O

> <MMDid>
41170

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  7  5  1  1
  3  8  1  0
  9 10  1  0
  7 11  1  0
  1 12  1  0
  2 12  1  0
  6 12  1  0
  9 12  1  0
  4 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  2  0
 11 19  1  0
  6 23  1  0
 20 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  1  0
  5 25  1  0
M  END
> <Source_Id>
29282

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-4'-Phosphopantothenoyl-L-cysteine"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)O)[C@@H](O)C(=NCCC(=N[C@@H](CS)C(=O)O)O)O

> <MMDid>
41171

> <Molecular_Formula>
C12H23N2O9PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.086191

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  2  1  1
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  3  9  2  0
  5 10  2  0
  8 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  1
  7 14  1  1
  2 18  1  0
  4 19  1  0
  8 19  1  0
 15 20  1  0
 16 20  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
29284

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5'-Phosphoribosyl-N-formylglycinamide"

> <Canonical_Smiles>
OC=NCC(=NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)O

> <MMDid>
41172

> <Molecular_Formula>
C8H15N2O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.05152

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
 13  1  1  1
 14  2  1  1
 13 14  1  0
 15  9  1  1
  5 16  1  0
 15 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  3 26  1  0
  4 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  7 28  1  0
 16 28  2  0
  6 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 14 34  1  0
 16 35  1  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
 25 39  2  0
  9 47  1  0
 10 48  1  0
 15 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 25 55  1  0
M  END
> <Source_Id>
29285

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA"

> <Canonical_Smiles>
C[C@H](O)[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41173

> <Molecular_Formula>
C26H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.167645

$$$$

  SciTegic01210911002D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  2  0
  2 12  2  0
  4 12  1  0
  7 13  1  0
 10 13  1  0
  8 14  2  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
  9 15  1  1
  5 16  1  1
  8 17  1  0
  1 30  1  0
  3 31  1  0
  9 31  1  0
  6 32  1  1
 18 36  1  0
 19 36  1  0
 20 36  2  0
 33 36  1  0
 21 37  1  0
 22 37  1  0
 23 37  2  0
 34 37  1  0
 24 38  1  0
 25 38  2  0
 30 38  1  0
 35 38  1  0
 26 39  1  0
 27 39  2  0
 32 39  1  0
 33 39  1  0
 28 40  1  0
 29 40  2  0
 34 40  1  0
 35 40  1  0
M  END
> <Source_Id>
29290

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Guanosine 3'-diphosphate 5'-triphosphate"

> <Canonical_Smiles>
O[C@@H]1[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n2cnc3C(=NC(=N)Nc23)O

> <MMDid>
41174

> <Molecular_Formula>
C10H18N5O20P5

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
682.92333

$$$$

  SciTegic01210911002D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
 12 13  1  0
  1 15  1  0
  2 15  1  0
  8 15  2  0
  3 16  1  0
  9 16  1  0
 10 16  2  0
  4 17  1  0
 11 17  1  0
 12 17  1  0
  5 18  1  0
 19 14  1  1
 19 21  1  0
 20 22  1  0
 21 22  1  0
 20 23  1  0
 18 24  2  0
 20 24  1  1
 14 25  1  0
 18 26  1  0
 21 27  1  1
 22 28  1  1
 13 33  1  0
 19 34  1  0
 23 34  1  0
 23 35  1  1
 29 37  1  0
 30 37  2  0
 33 37  1  0
 36 37  1  0
 31 38  1  0
 32 38  2  0
 35 38  1  0
 36 38  1  0
M  END
> <Source_Id>
29291

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-D-glucosaminyldiphosphodolichol"

> <Canonical_Smiles>
CC(CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)O)CCC=C(C)CCC=C(C)C

> <MMDid>
41175

> <Molecular_Formula>
C23H43NO12P2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
587.226053

$$$$

  SciTegic01210911002D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 14 16  1  0
 13 17  1  0
 15 18  1  0
 19 20  1  0
 27  1  1  1
  9 27  1  0
  2 28  1  0
 10 28  1  0
 13 29  1  0
 21 29  1  0
 30 11  1  1
 27 30  1  0
 31 12  1  1
 32 14  1  1
 22 33  1  0
 34 23  1  1
 15 35  1  0
 36 31  1  1
 32 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 28 45  1  0
  3 46  1  0
  4 46  1  0
 24 46  1  0
 40 46  1  0
 47  5  1  1
 21 47  1  0
 22 47  1  0
 48  6  1  1
 16 48  1  0
 30 48  1  0
 31 48  1  0
 49  7  1  1
 17 49  1  0
 32 49  1  0
 47 49  1  0
 41 50  1  0
 19 51  1  0
 35 51  2  0
 18 52  1  0
 43 52  2  0
 25 53  2  0
 41 53  1  0
 25 54  1  0
 42 54  2  0
 26 55  2  0
 37 55  1  0
 26 56  1  0
 42 56  1  0
 44 56  1  1
 29 57  1  1
 33 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  1
 43 62  1  0
 45 63  2  0
 23 71  1  0
 24 72  1  0
 34 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 20 79  1  0
 45 79  1  0
M  END
> <Source_Id>
29298

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA"

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]45C

> <MMDid>
41176

> <Molecular_Formula>
C49H82N7O19P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.45991

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29299

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate"

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
41177

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29300

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate"

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41178

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  5  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  2  0
  2 12  2  0
  4 12  1  0
  2 13  1  0
  7 13  1  0
  9 13  1  1
  5 14  1  1
  6 15  1  1
  8 16  1  0
  1 20  1  0
  3 21  1  0
  9 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
 20 22  1  0
M  END
> <Source_Id>
29301

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide"

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=N)O

> <MMDid>
41179

> <Molecular_Formula>
C9H15N4O8P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.062753

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  2  0
 16 12  1  1
 13 16  1  0
  9 17  1  0
 14 17  1  0
 18 10  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29302

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin A1"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
41180

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 14  2  0
 13 15  1  0
 12 16  1  0
 13 16  2  0
  9 17  1  0
 14 17  1  0
 18 10  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29303

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin C1"

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC1=CCC(=O)[C@@H]1CCCCCCC(=O)O

> <MMDid>
41181

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 17 14  1  1
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 17 22  1  0
 21 22  1  0
M  END
> <Source_Id>
29304

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13(S)-HPODE"

> <Canonical_Smiles>
CCCCC[C@H](OO)C=CC=CCCCCCCCC(=O)O

> <MMDid>
41182

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29310

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15(S)-HETE"

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41183

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 25  1  1  1
  8 25  1  0
  2 26  1  0
  9 26  1  0
 27 18  1  1
 19 27  1  0
 12 28  1  0
 18 28  1  0
 29 10  1  1
 25 29  1  0
 30 11  1  1
 31 20  1  1
 19 32  1  0
 33 21  1  1
 20 34  1  0
 13 35  1  0
 36 30  1  1
 31 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 29 48  1  0
 30 48  1  0
 34 48  1  0
 41 49  1  0
 16 50  1  0
 35 50  2  0
 15 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  1  1
 34 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  1
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 33 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 17 79  1  0
 45 79  1  0
M  END
> <Source_Id>
29312

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA"

> <Canonical_Smiles>
C[C@H](CCCC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[
C@]45C

> <MMDid>
41184

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29313

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(S)-HETE"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=C[C@@H](O)CCCC(=O)O

> <MMDid>
41185

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  1  6  1  0
  5  8  1  0
  8  9  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
  4 13  1  0
 10 14  1  0
  3 15  2  0
  7 15  1  0
  4 16  1  0
 11 16  2  0
  3 17  1  0
 10 17  1  0
 12 17  1  1
  6 18  2  0
  6 19  1  0
  8 20  1  1
  9 21  1  1
 11 22  1  0
 13 23  2  0
 13 24  1  0
  2 28  1  0
  5 29  1  0
 12 29  1  0
 25 30  1  0
 26 30  1  0
 27 30  2  0
 28 30  1  0
M  END
> <Source_Id>
29315

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole"

> <Canonical_Smiles>
Nc1c(ncn1[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=NC(CC(=O)O)C(=O)O)O

> <MMDid>
41186

> <Molecular_Formula>
C13H19N4O12P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.073713

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  2  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
 14 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  0
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29316

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C(O)C=CC(O)CC=CCCCC(=O)O

> <MMDid>
41187

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
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 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
29317

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic"

> <Canonical_Smiles>
CCCCCC=CC[C@@H]1O[C@@H]1C=CC(O)CC=CCCCC(=O)O

> <MMDid>
41188

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
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  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
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 11 15  1  0
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M  END
> <Source_Id>
29318

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-OH-Leukotriene B4"

> <Canonical_Smiles>
OCCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)O

> <MMDid>
41189

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
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  9 10  2  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
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  7 13  1  0
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  8 14  2  0
  9 14  1  0
  2 15  1  0
  4 16  1  1
  6 17  1  1
  8 18  1  0
M  END
> <Source_Id>
29319

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=N)N=C2O

> <MMDid>
41190

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
  2  4  1  0
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  5  7  2  0
  5  8  1  0
  9 10  2  0
  1 11  1  0
  7 11  1  0
  3 12  2  0
  5 12  1  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  4 15  1  1
  6 16  1  1
  8 17  1  0
  2 25  1  0
 18 28  1  0
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 26 28  1  0
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 22 29  2  0
 25 29  1  0
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 23 30  1  0
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 27 30  1  0
M  END
> <Source_Id>
29321

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine"

> <Canonical_Smiles>
O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1=NC2=C(NC1)NC(=N)N=C2O

> <MMDid>
41191

> <Molecular_Formula>
C9H16N5O13P3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.995751

$$$$

  SciTegic01210911002D

 91 92  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 36 40  1  0
 37 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 51  1  0
 45 51  1  0
 42 52  1  0
 46 52  1  0
 43 53  1  0
 47 53  1  0
 44 54  1  0
 48 54  1  0
 55 49  1  1
 56 50  1  1
 45 57  1  0
 46 58  1  0
 47 59  1  0
 48 60  1  0
 55 63  1  0
 56 64  1  0
 61 65  1  0
 63 65  1  0
 62 66  1  0
 64 66  1  0
 61 67  1  0
 62 68  1  0
 57 69  2  0
 61 69  1  1
 58 70  2  0
 62 70  1  1
 49 71  1  0
 51 72  1  1
 52 73  1  1
 53 74  1  1
 54 75  1  1
 57 76  1  0
 58 77  1  0
 59 78  2  0
 60 79  2  0
 63 80  1  1
 64 81  1  1
 50 85  1  0
 67 85  1  1
 55 86  1  0
 67 86  1  0
 56 87  1  0
 68 87  1  0
 59 88  1  0
 65 88  1  1
 60 89  1  0
 66 89  1  1
 68 90  1  1
 82 91  1  0
 83 91  1  0
 84 91  2  0
 90 91  1  0
M  END
> <Source_Id>
29323

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-"

> <Canonical_Smiles>
CCCCCCCCCCC[C@@H](O)CC(=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O

> <MMDid>
41192

> <Molecular_Formula>
C68H129N2O20P

> <H_Count>
129

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
68

> <N_Count>
2

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1324.887635

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  1  0
  8  9  1  0
 10 11  1  0
  1 15  1  0
  4 15  1  0
 16 12  1  1
 13 16  1  0
  8 17  1  0
 12 17  1  0
  5 18  1  0
 15 18  1  0
  6 19  1  0
 14 20  1  0
 13 21  1  0
 14 22  1  0
  7 23  1  0
 19 24  1  0
 20 24  1  0
 21 24  1  0
 25  2  1  4
  9 25  1  0
 16 25  1  0
 20 25  1  0
 26  3  1  4
 18 26  1  0
 19 26  1  0
 22 26  1  0
 10 27  1  0
 23 27  2  0
 17 28  1  1
 21 29  1  1
 22 30  1  1
 23 31  1  0
 11 35  1  0
 32 35  1  0
 33 35  2  0
 34 35  2  0
M  END
> <Source_Id>
29329

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Taurocholate"

> <Canonical_Smiles>
CC(CCC(=NCCS(=O)(=O)O)O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C

> <MMDid>
41193

> <Molecular_Formula>
C26H45NO7S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
515.291675

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  6 11  2  0
  7 11  1  0
  4 12  1  0
  8 12  2  0
 11 13  1  0
  9 14  1  0
 13 15  2  0
  6 16  1  0
 10 16  2  0
 10 17  1  0
 13 17  1  0
  7 18  1  0
  8 18  1  0
 14 18  2  0
  9 19  1  0
  5 25  1  0
 20 27  2  0
 21 27  1  0
 22 27  1  0
 26 27  1  0
 23 28  2  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
 12 29  1  0
 14 29  1  0
M  END
> <Source_Id>
29330

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(alpha-Hydroxyethyl)thiamine diphosphate"

> <Canonical_Smiles>
CC(O)C1=N(CC2=CN=C(C)NC2=N)C(=C(CCOP(=O)(O)OP(=O)(O)O)S1)C

> <MMDid>
41194

> <Molecular_Formula>
C14H23N4O8P2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.071186

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  1
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
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 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-Hydroxyhexadecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41195

> <Molecular_Formula>
C37H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.339795

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  1
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
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 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29335

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxopalmitoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41196

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  1
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29336

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-Hydroxytetradecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41197

> <Molecular_Formula>
C35H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.308495

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  1
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
29337

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-Hydroxydodecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41198

> <Molecular_Formula>
C33H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
965.277195

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  1
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
29338

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxododecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41199

> <Molecular_Formula>
C33H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.261545

$$$$

  SciTegic01210911002D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
  9 19  1  0
 14 19  1  0
 20 15  1  1
 10 21  1  0
 14 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 16 31  1  0
 26 31  1  0
 27 32  1  0
 12 33  1  0
 21 33  2  0
 11 34  1  0
 29 34  2  0
 17 35  2  0
 27 35  1  0
 17 36  1  0
 28 36  2  0
 18 37  2  0
 23 37  1  0
 18 38  1  0
 28 38  1  0
 30 38  1  1
 19 39  1  1
 21 40  1  0
 22 41  2  0
 24 42  1  1
 26 43  1  1
 29 44  1  0
 15 52  1  0
 16 53  1  0
 20 54  1  0
 30 54  1  0
 25 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 13 60  1  0
 22 60  1  0
M  END
> <Source_Id>
29339

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-Hydroxydecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41200

> <Molecular_Formula>
C31H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.245895

$$$$

  SciTegic01210911002D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 12 13  1  0
  9 19  1  0
 14 19  1  0
 20 15  1  1
 10 21  1  0
 14 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 16 31  1  0
 26 31  1  0
 27 32  1  0
 12 33  1  0
 21 33  2  0
 11 34  1  0
 29 34  2  0
 17 35  2  0
 27 35  1  0
 17 36  1  0
 28 36  2  0
 18 37  2  0
 23 37  1  0
 18 38  1  0
 28 38  1  0
 30 38  1  1
 19 39  2  0
 21 40  1  0
 22 41  2  0
 24 42  1  1
 26 43  1  1
 29 44  1  0
 15 52  1  0
 16 53  1  0
 20 54  1  0
 30 54  1  0
 25 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 13 60  1  0
 22 60  1  0
M  END
> <Source_Id>
29340

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxodecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41201

> <Molecular_Formula>
C31H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.230245

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  7 17  1  0
 12 17  1  0
 18 13  1  1
  8 19  1  0
 12 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 14 29  1  0
 24 29  1  0
 25 30  1  0
 10 31  1  0
 19 31  2  0
  9 32  1  0
 27 32  2  0
 15 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  2  0
 21 35  1  0
 16 36  1  0
 26 36  1  0
 28 36  1  1
 17 37  1  1
 19 38  1  0
 20 39  2  0
 22 40  1  1
 24 41  1  1
 27 42  1  0
 13 50  1  0
 14 51  1  0
 18 52  1  0
 28 52  1  0
 23 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 11 58  1  0
 20 58  1  0
M  END
> <Source_Id>
29341

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-Hydroxyoctanoyl-CoA"

> <Canonical_Smiles>
CCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41202

> <Molecular_Formula>
C29H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
909.214595

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  7 17  1  0
 12 17  1  0
 18 13  1  1
  8 19  1  0
 12 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 14 29  1  0
 24 29  1  0
 25 30  1  0
 10 31  1  0
 19 31  2  0
  9 32  1  0
 27 32  2  0
 15 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  2  0
 21 35  1  0
 16 36  1  0
 26 36  1  0
 28 36  1  1
 17 37  2  0
 19 38  1  0
 20 39  2  0
 22 40  1  1
 24 41  1  1
 27 42  1  0
 13 50  1  0
 14 51  1  0
 18 52  1  0
 28 52  1  0
 23 53  1  1
 43 55  1  0
 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 11 58  1  0
 20 58  1  0
M  END
> <Source_Id>
29342

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxooctanoyl-CoA"

> <Canonical_Smiles>
CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41203

> <Molecular_Formula>
C29H48N7O18P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.198945

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  5 15  1  0
 10 15  1  0
 16 11  1  1
  6 17  1  0
 10 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  8 29  1  0
 17 29  2  0
  7 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  1  1
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  1
 25 40  1  0
 11 48  1  0
 12 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  9 56  1  0
 18 56  1  0
M  END
> <Source_Id>
29343

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-Hydroxyhexanoyl-CoA"

> <Canonical_Smiles>
CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41204

> <Molecular_Formula>
C27H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.183295

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  5 15  1  0
 10 15  1  0
 16 11  1  1
  6 17  1  0
 10 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  8 29  1  0
 17 29  2  0
  7 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  2  0
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  1
 25 40  1  0
 11 48  1  0
 12 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  9 56  1  0
 18 56  1  0
M  END
> <Source_Id>
29344

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxohexanoyl-CoA"

> <Canonical_Smiles>
CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41205

> <Molecular_Formula>
C27H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.167645

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
 16 12  1  1
  8 17  1  0
  7 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 13 27  1  0
 22 27  1  0
 23 28  1  0
 10 29  1  0
 17 29  2  0
  9 30  1  0
 25 30  2  0
 14 31  2  0
 23 31  1  0
 14 32  1  0
 24 32  2  0
 15 33  2  0
 19 33  1  0
 15 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  1
 25 39  1  0
 12 47  1  0
 13 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 11 55  1  0
 18 55  1  0
M  END
> <Source_Id>
29345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hexanoyl-CoA"

> <Canonical_Smiles>
CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41206

> <Molecular_Formula>
C27H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.18838

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
 10 11  1  0
 16 12  1  1
  8 17  1  0
  7 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  2 27  1  0
  3 27  1  0
 13 27  1  0
 22 27  1  0
 23 28  1  0
 10 29  1  0
 17 29  2  0
  9 30  1  0
 25 30  2  0
 14 31  2  0
 23 31  1  0
 14 32  1  0
 24 32  2  0
 15 33  2  0
 19 33  1  0
 15 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  1
 25 39  1  0
 12 47  1  0
 13 48  1  0
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 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
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 44 53  2  0
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 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 11 55  1  0
 18 55  1  0
M  END
> <Source_Id>
29346

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-Hex-2-enoyl-CoA"

> <Canonical_Smiles>
CCCC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41207

> <Molecular_Formula>
C27H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.17273

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29347

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-Hexadec-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41208

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  1
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29348

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-Tetradec-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41209

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  1
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
29349

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Decanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41210

> <Molecular_Formula>
C31H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.25098

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
29350

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-Dec-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41211

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210911002D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10 11  1  0
 12 13  1  0
 18 14  1  1
 10 19  1  0
  9 20  1  0
 18 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
  2 29  1  0
  3 29  1  0
 15 29  1  0
 24 29  1  0
 25 30  1  0
 12 31  1  0
 19 31  2  0
 11 32  1  0
 27 32  2  0
 16 33  2  0
 25 33  1  0
 16 34  1  0
 26 34  2  0
 17 35  2  0
 21 35  1  0
 17 36  1  0
 26 36  1  0
 28 36  1  1
 19 37  1  0
 20 38  2  0
 22 39  1  1
 24 40  1  0
 27 41  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 28 51  1  0
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 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
 13 57  1  0
 20 57  1  0
M  END
> <Source_Id>
29351

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-Oct-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41212

> <Molecular_Formula>
C29H48N7O17P3S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
891.20403

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29352

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-Lauro-2,6-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41213

> <Molecular_Formula>
C33H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.25098

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  1
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29353

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis,cis-3,6-Dodecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41214

> <Molecular_Formula>
C33H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.25098

$$$$

  SciTegic01210911002D

 75 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  6  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
 24  1  1  1
  6 24  1  0
 25 18  1  1
 19 25  1  0
 10 26  1  0
 18 26  1  0
 27  7  1  1
 24 27  1  0
 28  8  1  1
 29 11  1  1
 19 30  1  0
 31 20  1  1
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  9 33  1  0
 34 28  1  1
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 31 37  1  0
 36 37  1  0
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  2 43  1  0
  3 43  1  0
 21 43  1  0
 38 43  1  0
 44  4  1  1
 13 44  1  0
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 45  5  1  1
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 32 47  2  0
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 41 48  2  0
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 40 52  1  0
 42 52  1  1
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 32 55  1  0
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 41 59  1  0
 20 67  1  0
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 42 69  1  0
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 60 72  1  0
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 66 74  2  0
 68 74  1  0
 71 74  1  0
 17 75  1  0
 33 75  1  0
M  END
> <Source_Id>
29357

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chenodeoxycholoyl-CoA"

> <Canonical_Smiles>
C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@]45C

> <MMDid>
41215

> <Molecular_Formula>
C45H74N7O19P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.39731

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
29359

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(S)-HPETE"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=C[C@H](CCCC(=O)O)OO

> <MMDid>
41216

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  1  9  1  0
  2 10  1  0
  7 11  2  0
  8 11  1  0
  3 12  1  0
  5 13  1  0
  9 13  2  0
  4 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  2  0
  7 18  1  0
 10 18  2  0
 10 19  1  0
 15 19  1  0
  8 20  1  0
  9 20  1  0
 16 20  2  0
 12 21  1  0
 14 22  2  0
 14 23  1  0
  6 29  1  0
 24 31  2  0
 25 31  1  0
 26 31  1  0
 30 31  1  0
 27 32  2  0
 28 32  1  0
 29 32  1  0
 30 32  1  0
 13 33  1  0
 16 33  1  0
M  END
> <Source_Id>
29362

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Carboxy-1-hydroxypropyl-ThPP"

> <Canonical_Smiles>
CC1=NC=C(CN2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(O)CCC(=O)O)C(=N)N1

> <MMDid>
41217

> <Molecular_Formula>
C16H25N4O10P2S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.076666

$$$$

  SciTegic01210911002D

 79 85  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 17 18  1  0
  1 25  1  0
  7 25  1  0
  2 26  1  0
 27 19  1  1
 20 27  1  0
 11 28  1  0
 19 28  1  0
  8 29  1  0
 25 29  1  0
  9 30  1  0
 12 31  1  0
 10 32  1  0
 26 32  1  0
 20 33  1  0
 34 21  1  1
 13 35  1  0
 30 36  1  0
 31 36  1  0
 33 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
 47  5  1  1
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 15 48  1  0
 29 48  1  0
 30 48  1  0
 41 49  1  0
 17 50  1  0
 35 50  2  0
 16 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  1  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  2  0
 33 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  0
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 34 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 18 79  1  0
 45 79  1  0
M  RAD  1  24   1
M  END
> <Source_Id>
29367

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA"

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23)C4CCC5C6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)C6CC[C@]45C

> <MMDid>
41218

> <Molecular_Formula>
C48H78N7O20P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1197.423525

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  1  0
 15  1  1  1
  4 15  1  0
 16 12  1  1
 13 16  1  0
  8 17  1  0
 12 17  1  0
 18  5  1  1
 15 18  1  0
 19  6  1  1
 20  9  1  1
 13 21  1  0
  7 22  1  0
 14 23  1  0
 24 19  1  1
 20 24  1  0
 21 24  1  0
 25  2  1  1
 10 25  1  0
 16 25  1  0
 20 25  1  0
 26  3  1  1
 11 26  1  0
 18 26  1  0
 19 26  1  0
 14 27  1  0
 22 27  2  0
 17 28  1  1
 21 29  1  1
 22 30  1  0
 23 31  2  0
 23 32  1  0
M  END
> <Source_Id>
29369

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Chenodeoxyglycocholate"

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
41219

> <Molecular_Formula>
C26H43NO5

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
449.314124

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 11  1  0
 12 13  1  0
 16  1  1  1
  4 16  1  0
 17  5  1  1
 14 17  1  0
 10 18  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
 16 20  1  0
 21  8  1  1
 19 21  1  0
 22 15  1  1
 19 22  1  0
 15 23  1  0
  9 24  1  0
 25  2  1  1
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 17 25  1  0
 22 25  1  0
 26  3  1  1
 20 26  1  0
 21 26  1  0
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 24 27  2  0
 18 28  1  1
 23 29  1  1
 24 30  1  0
 13 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  END
> <Source_Id>
29370

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Taurodeoxycholate"

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <MMDid>
41220

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  4  7  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 16  1  1  1
  4 16  1  0
 17 14  1  1
 15 17  1  0
  8 18  1  0
 14 18  1  0
 19  5  1  1
 16 19  1  0
 20  6  1  1
 21  9  1  1
 15 22  1  0
  7 23  1  0
 24 20  1  1
 21 24  1  0
 22 24  1  0
 25  2  1  1
 10 25  1  0
 17 25  1  0
 21 25  1  0
 26  3  1  1
 11 26  1  0
 19 26  1  0
 20 26  1  0
 12 27  1  0
 23 27  2  0
 18 28  1  1
 22 29  1  1
 23 30  1  0
 13 34  1  0
 31 34  1  0
 32 34  2  0
 33 34  2  0
M  END
> <Source_Id>
29371

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Taurochenodeoxycholate"

> <Canonical_Smiles>
C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <MMDid>
41221

> <Molecular_Formula>
C26H45NO6S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
499.29676

$$$$

  SciTegic01210911002D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
  1 24  1  0
  7 24  1  0
  2 25  1  0
 26 17  1  1
 18 26  1  0
 11 27  1  0
 17 27  1  0
  8 28  1  0
 24 28  1  0
 29  9  1  1
 30 19  1  1
 10 31  1  0
 25 31  1  0
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 33 20  1  1
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 29 36  1  0
 30 36  1  0
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 38 39  1  0
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 38 44  1  0
 25 45  1  0
  3 46  1  0
  4 46  1  0
 21 46  1  0
 40 46  1  0
 47  5  1  4
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 30 47  1  0
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 43 51  2  0
 22 52  2  0
 41 52  1  0
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 37 54  1  0
 23 55  1  0
 42 55  1  0
 44 55  1  1
 27 56  1  1
 31 57  2  0
 32 58  1  1
 34 59  1  1
 35 60  1  0
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 20 72  1  0
 21 73  1  0
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 75 77  1  0
 68 78  1  0
 69 78  2  0
 72 78  1  0
 76 78  1  0
 70 79  1  0
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 73 79  1  0
 76 79  1  0
 16 80  1  0
 45 80  1  0
M  RAD  1  23   1
M  END
> <Source_Id>
29372

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA"

> <Canonical_Smiles>
CC(CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23)C4CC[C@H]5C6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](O)C45C

> <MMDid>
41222

> <Molecular_Formula>
C48H78N7O21P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1213.41844

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  7  9  1  0
  5 10  1  0
  8 11  2  0
  8 12  1  0
M  END
> <Source_Id>
29398

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Formylanthranilate"

> <Canonical_Smiles>
OC=Nc1ccccc1C(=O)O

> <MMDid>
41223

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  1  0
  6  5  1  1
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  2 12  1  0
  7 13  2  0
  7 14  1  0
 11 14  2  0
  3 15  1  0
 10 15  1  1
 11 15  1  0
  8 16  1  1
  9 17  1  1
 11 18  1  0
  5 23  1  0
  6 24  1  0
 10 24  1  0
  4 26  1  0
 19 26  1  0
 20 26  2  0
 25 26  1  0
 21 27  1  0
 22 27  2  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
29399

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CMP-2-aminoethylphosphonate"

> <Canonical_Smiles>
NCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
41224

> <Molecular_Formula>
C11H20N4O10P2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.06547

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Se  0  0
  4  1  1  1
  4  7  1  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  8 11  2  0
  2 12  1  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
  3 14  2  0
  8 14  1  0
  3 15  1  0
  9 15  1  0
 10 15  1  1
  6 16  1  1
  1 25  1  0
  4 26  1  0
 10 26  1  0
  7 27  1  1
 17 29  1  0
 18 29  1  0
 19 29  2  0
 27 29  1  0
 20 30  1  0
 21 30  2  0
 25 30  1  0
 28 30  1  0
 22 31  1  0
 23 31  2  0
 24 31  2  0
 28 31  1  0
M  RAD  1   2   1
M  END
> <Source_Id>
29403

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3'-Phosphoadenylylselenate"

> <Canonical_Smiles>
O[C@H]1[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H]1N2C=NC(=N)C3N[C]N=C23

> <MMDid>
41225

> <Molecular_Formula>
C10H15N5O13P2Se

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
548.9366406

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  3  0
  5 11  1  0
  6 12  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  2  0
  9 17  1  0
M  END
> <Source_Id>
29405

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gamma-Glutamyl-beta-cyanoalanine"

> <Canonical_Smiles>
NC(CCC(=NC(CC#N)C(=O)O)O)C(=O)O

> <MMDid>
41226

> <Molecular_Formula>
C9H13N3O5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.085522

$$$$

  SciTegic01210911002D

 67 72  0  0  0  0            999 V2000
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 45 67  1  0
M  END
> <Source_Id>
29408

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bilirubin beta-diglucuronide"

> <Canonical_Smiles>
CC1=C(C=C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)c2C)NC1=O

> <MMDid>
41227

> <Molecular_Formula>
C45H52N4O18

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
4

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.327666

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 19 20  2  0
  8 21  1  0
 16 21  2  0
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 17 22  1  0
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 11 30  1  0
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 21 33  1  0
 24 34  1  0
 28 34  1  0
 25 35  1  0
 29 35  1  0
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 33 36  2  0
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 32 37  2  0
 30 38  2  0
 30 39  1  0
 31 40  2  0
 31 41  1  0
 32 42  1  0
 33 43  1  0
M  END
> <Source_Id>
29409

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Urobilinogen"

> <Canonical_Smiles>
CCC1=C(C)C(=NC1Cc2[nH]c(Cc3[nH]c(CC4N=C(O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)O

> <MMDid>
41228

> <Molecular_Formula>
C33H42N4O6

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
590.310436

$$$$

  SciTegic01210911002D

 42 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
 10 15  1  0
 10 16  1  0
 11 17  1  0
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 25 26  1  0
  1 27  1  0
  2 27  1  0
 15 27  2  0
  3 28  1  0
 16 28  1  0
 17 28  2  0
  4 29  1  0
 18 29  1  0
 19 29  2  0
  5 30  1  0
 20 30  1  0
 21 30  2  0
  6 31  1  0
 22 31  1  0
 23 31  2  0
  7 32  1  0
 24 32  1  0
 25 32  2  0
  8 33  1  0
 26 34  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  2  0
 37 38  1  0
 35 39  2  0
 36 40  1  0
 37 41  2  0
  9 42  1  0
 38 42  1  0
M  END
> <Source_Id>
29410

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone"

> <Canonical_Smiles>
COC1=C(O)C(=C(C)C(=O)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

> <MMDid>
41229

> <Molecular_Formula>
C38H56O4

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.41786

$$$$

  SciTegic01210911002D

133134  0  0  0  0            999 V2000
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 83110  1  1
 84111  1  1
 87112  1  0
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121132  1  0
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125132  1  0
131132  1  0
123133  1  0
124133  2  0
130133  1  0
131133  1  0
M  END
> <Source_Id>
29419

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-"

> <Canonical_Smiles>
CC(O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]1N=C
(C)O)C(=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(=N[C@H](CCC[C@H](N)C(=O)O)C(=N[C@H](C)C(=N[C@H](C)C(=O)O)O)O)O)O)O

> <MMDid>
41230

> <Molecular_Formula>
C95H156N8O28P2

> <H_Count>
156

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
8

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1919.050436

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  6  9  1  0
 10  5  1  1
 11  3  1  1
  4 12  1  0
  9 13  1  0
 11 13  1  0
 10 15  1  0
 15 16  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 17 21  1  0
  7 22  2  0
 17 22  1  0
  7 23  1  0
 18 23  2  0
  8 24  2  0
 14 24  1  0
  9 25  1  0
 20 25  2  0
 13 26  1  0
 20 26  1  0
  8 27  1  0
 18 27  1  0
 19 27  1  1
 12 28  2  0
 15 29  1  1
 16 30  1  1
 20 31  1  0
  5 34  1  0
 10 35  1  0
 19 35  1  0
 12 36  1  0
 32 37  1  0
 33 37  2  0
 34 37  1  0
 36 37  1  0
  6 38  1  0
 11 38  1  0
M  END
> <Source_Id>
29420

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Biotinyl-5'-AMP"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]4SCC5N=C(O)NC45)[C@@H](O)[C@H]3O

> <MMDid>
41231

> <Molecular_Formula>
C20H28N7O9PS

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
573.140686

$$$$

  SciTegic01210911002D

 43 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  7  1  0
  6  8  1  0
  1 12  2  0
  2 12  1  0
  9 13  1  0
 10 13  1  0
  3 14  2  0
  4 14  1  0
  6 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 19 20  2  0
 12 21  1  0
 19 22  1  0
 15 23  1  0
 16 24  1  0
 25 26  2  0
  9 27  1  0
 20 27  1  0
 13 28  1  0
 19 28  1  0
 15 29  1  0
 17 29  2  0
 16 30  1  0
 21 30  1  0
 20 31  1  0
 25 31  1  0
 22 32  2  0
 25 32  1  0
 10 33  1  0
 11 33  1  0
 14 33  1  0
 11 34  2  0
 17 35  1  0
 18 36  2  0
 18 37  1  0
 21 38  2  0
 22 39  1  0
 23 40  2  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  END
> <Source_Id>
29421

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10-Formyltetrahydrofolyl L-glutamate"

> <Canonical_Smiles>
OC(=O)CCC(N=C(O)CCC(NC(=O)c1ccc(cc1)N(CC2CNC3=C(N2)C(=NC(=N)N3)O)C=O)C(=O)O)C(=O)O

> <MMDid>
41232

> <Molecular_Formula>
C25H30N8O10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.208492

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  1  1  1
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
  9 16  2  0
  9 17  1  0
M  END
> <Source_Id>
29422

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N2-Succinyl-L-glutamate"

> <Canonical_Smiles>
OC(=O)CC[C@H](N=C(O)CCC(=O)O)C(=O)O

> <MMDid>
41233

> <Molecular_Formula>
C9H13NO7

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
247.069204

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  1
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  2  0
M  END
> <Source_Id>
29425

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-4-Hydroxy-2-oxoglutarate"

> <Canonical_Smiles>
O[C@@H](CC(=O)C(=O)O)C(=O)O

> <MMDid>
41234

> <Molecular_Formula>
C5H6O6

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.01644

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  5 11  1  0
M  END
> <Source_Id>
29426

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-erythro-4-Hydroxyglutamate"

> <Canonical_Smiles>
NC(CC(O)C(=O)O)C(=O)O

> <MMDid>
41235

> <Molecular_Formula>
C5H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

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0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.048074

$$$$

  SciTegic01210911002D

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 21 30  1  0
M  END
> <Source_Id>
29427

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Leukotriene E4"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
41236

> <Molecular_Formula>
C23H37NO5S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

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1

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5

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0

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Eu_Count>
0

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0

> <Tb_Count>
0

> <Dy_Count>
0

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0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

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0

> <Hf_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <Hg_Count>
0

> <Tl_Count>
0

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0

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0

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0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

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0

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0

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0

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0

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0

> <Np_Count>
0

> <Pu_Count>
0

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0

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0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

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0

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0

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0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.239245

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29428

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin A2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41237

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

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0

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0

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0

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0

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20

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0

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4

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <I_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <Pm_Count>
0

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0

> <Eu_Count>
0

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0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

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0

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0

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0

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0

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0

> <Hg_Count>
0

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0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

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0

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0

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0

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0

> <Pa_Count>
0

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0

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0

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0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

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0

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0

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0

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0

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0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
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M  END
> <Source_Id>
29429

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin C2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC1=CCC(=O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41238

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

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0

> <Li_Count>
0

> <Be_Count>
0

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0

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20

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0

> <O_Count>
4

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Rb_Count>
0

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0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

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0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Gd_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <Hf_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <U_Count>
0

> <Np_Count>
0

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0

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0

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0

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0

> <Cf_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29430

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin G2"

> <Canonical_Smiles>
CCCCC[C@H](OO)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
41239

> <Molecular_Formula>
C20H32O6

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32

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0

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0

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0

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0

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20

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0

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6

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 13 14  2  0
 12 15  2  0
 16  9  1  1
 12 16  1  0
 10 17  1  0
 13 17  1  0
 18 14  1  1
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29431

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin J2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)C=CC1=O

> <MMDid>
41240

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29432

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-epi-Prostaglandin F2alpha"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41241

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
29433

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12(S)-HPETE"

> <Canonical_Smiles>
CCCCCC=CC[C@H](OO)C=CC=CCC=CCCCC(=O)O

> <MMDid>
41242

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
29434

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15(S)-HPETE"

> <Canonical_Smiles>
CCCCC[C@H](OO)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41243

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  8  9  1  0
  4 10  1  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 11 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
  9 19  1  0
 10 20  1  0
 13 20  1  0
M  END
> <Source_Id>
29447

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Glutaryldihydrolipoamide"

> <Canonical_Smiles>
OC(=N)CCCCC(CCS)SC(=O)CCCC(=O)O

> <MMDid>
41244

> <Molecular_Formula>
C13H23NO4S2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.106851

$$$$

  SciTegic01210911002D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  2  0
  7  5  1  1
  8  6  1  1
  1  9  1  0
  2 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  3 21  1  0
 15 21  1  1
 17 21  1  0
  4 22  1  0
 16 22  1  1
 18 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
 17 29  2  0
 18 30  2  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 15 41  1  0
  8 42  1  0
 16 42  1  0
 31 46  1  0
 32 46  2  0
 39 46  1  0
 43 46  1  0
 33 47  1  0
 34 47  2  0
 40 47  1  0
 44 47  1  0
 35 48  1  0
 36 48  2  0
 43 48  1  0
 45 48  1  0
 37 49  1  0
 38 49  2  0
 44 49  1  0
 45 49  1  0
M  END
> <Source_Id>
29450

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"P1,P4-Bis(5'-uridyl) tetraphosphate"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)N4C=CC(=NC4=O)O

> <MMDid>
41245

> <Molecular_Formula>
C18H26N4O23P4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.993839

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29454

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lipoxin A4"

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CC=CC=C[C@@H](O)[C@@H](O)CCCC(=O)O

> <MMDid>
41246

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
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M  END
> <Source_Id>
29455

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lipoxin B4"

> <Canonical_Smiles>
CCCCC[C@H](O)[C@H](O)C=CC=CC=CC=C[C@@H](O)CCCC(=O)O

> <MMDid>
41247

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

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  1  3  1  0
  3  4  1  0
  5  6  1  0
  4  7  2  0
  5  8  2  0
  6  9  1  0
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  8 11  1  0
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 13 14  2  0
 16  2  1  1
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M  END
> <Source_Id>
29457

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin E3"

> <Canonical_Smiles>
CCC=CC[C@H](O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41248

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

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0

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0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29458

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methylcobalamin"

> <Canonical_Smiles>
C.[Co].C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)C(C)(C)[C@@H]3CCC(=N)O)C)OP(=O)(O)O[C@H]6[C@@
H](O)[C@H](O[C@@H]6CO)N7=CNc8cc(C)c(C)cc78

> <MMDid>
41249

> <Molecular_Formula>
C63H95CoN13O14P

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Mn_Count>
0

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0

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1

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1347.6191092

$$$$

  SciTegic01210911002D

 64 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Co  0  0
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 15 16  1  0
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 23  9  1  1
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 24 36  1  0
 22 37  2  0
 25 37  1  0
 21 38  1  0
 22 39  1  0
 26 40  1  0
  3 41  1  0
  4 41  1  0
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 28 41  1  0
 42  5  1  1
 16 42  1  0
 26 42  1  0
 38 42  1  0
 43  6  1  1
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 23 43  1  0
 39 43  1  0
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 25 44  1  0
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 44 45  1  0
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 45 51  1  0
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 32 57  1  0
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 33 59  1  0
 34 60  2  0
 34 61  1  0
 35 62  2  0
 35 63  1  0
M  END
> <Source_Id>
29461

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cob(I)yrinate a,c diamide"

> <Canonical_Smiles>
[Co].CC1=C2N[C@@](C)(C3N=C(C(=C4N=C(C=C5N=C1[C@@](C)(CC(=O)N)[C@H]5CCC(=O)O)C(C)(C)[C@H]4CCC(=O)O)C)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)O)[C@@](C)(CC(=N)O)[C@H]2CCC(=O)O

> <MMDid>
41250

> <Molecular_Formula>
C45H62CoN6O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
937.3757742

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
  1 23  1  0
  2 23  1  0
  9 23  1  0
  3 24  1  0
 10 24  1  0
 11 24  1  0
  4 25  1  0
 12 25  1  0
 13 25  1  0
 26 19  1  1
 15 27  1  0
 14 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 20 37  1  0
 32 37  1  0
 33 38  1  0
 17 39  1  0
 27 39  2  0
 16 40  1  0
 35 40  2  0
 21 41  2  0
 33 41  1  0
 21 42  1  0
 34 42  2  0
 22 43  2  0
 29 43  1  0
 22 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  1
 35 49  1  0
 19 57  1  0
 20 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
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 56 64  2  0
 58 64  1  0
 61 64  1  0
 18 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29469

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4,8,12-Trimethyltridecanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41251

> <Molecular_Formula>
C37H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1005.34488

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  1 24  1  0
  2 24  1  0
 10 24  1  0
  3 25  1  0
 11 25  1  0
 12 25  1  0
  4 26  1  0
 13 26  1  0
 14 26  1  0
  5 27  1  0
 15 28  1  0
 27 28  1  0
 29 20  1  1
 16 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 27 39  1  0
  6 40  1  0
  7 40  1  0
 21 40  1  0
 34 40  1  0
 35 41  1  0
 18 42  1  0
 30 42  2  0
 17 43  1  0
 37 43  2  0
 22 44  2  0
 35 44  1  0
 22 45  1  0
 36 45  2  0
 23 46  1  0
 31 46  1  0
 23 47  1  0
 36 47  1  0
 38 47  1  1
 28 48  2  0
 30 49  1  0
 32 50  1  1
 34 51  1  1
 37 52  1  0
 39 53  2  0
 20 61  1  0
 21 62  1  0
 29 63  1  0
 38 63  1  0
 33 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 19 69  1  0
 39 69  1  0
M  RAD  1  23   1
M  END
> <Source_Id>
29470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxopristanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23

> <MMDid>
41252

> <Molecular_Formula>
C40H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.371095

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
  3 26  1  0
 12 26  1  0
 13 26  1  0
  4 27  1  0
 14 27  1  0
 15 27  1  0
  5 28  1  0
 16 28  1  0
 29 21  1  1
 17 30  1  0
 28 32  1  0
 29 34  1  0
 33 34  1  0
 31 36  2  0
 31 37  1  0
 35 38  1  0
 33 39  1  0
 32 40  1  0
  6 41  1  0
  7 41  1  0
 22 41  1  0
 35 41  1  0
 36 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 38 44  2  0
 23 45  2  0
 36 45  1  0
 23 46  1  0
 37 46  2  0
 24 47  2  0
 31 47  1  0
 24 48  1  0
 37 48  1  0
 39 48  1  1
 30 49  1  0
 32 50  1  0
 33 51  1  1
 35 52  1  1
 38 53  1  0
 40 54  2  0
 21 62  1  0
 22 63  1  0
 29 64  1  0
 39 64  1  0
 34 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 20 70  1  0
 40 70  1  0
M  END
> <Source_Id>
29471

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Hydroxyphytanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41253

> <Molecular_Formula>
C41H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.402395

$$$$

  SciTegic01210911002D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 11  1  0
  6 17  2  0
  7 17  1  0
 12 18  1  0
 19 13  1  1
  8 20  1  0
 12 21  1  0
 17 23  1  0
 18 23  1  0
 19 25  1  0
 24 25  1  0
 22 27  2  0
 22 28  1  0
 26 29  1  0
 24 30  1  0
 18 31  1  0
  1 32  1  0
  2 32  1  0
 14 32  1  0
 26 32  1  0
 27 33  1  0
 10 34  1  0
 20 34  2  0
  9 35  1  0
 29 35  2  0
 15 36  2  0
 27 36  1  0
 15 37  1  0
 28 37  2  0
 16 38  2  0
 22 38  1  0
 16 39  1  0
 28 39  1  0
 30 39  1  1
 20 40  1  0
 21 41  2  0
 21 42  1  0
 23 43  1  0
 24 44  1  1
 26 45  1  1
 29 46  1  0
 31 47  2  0
 13 55  1  0
 14 56  1  0
 19 57  1  0
 30 57  1  0
 25 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 11 63  1  0
 31 63  1  0
M  END
> <Source_Id>
29475

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(Hydroxymethylphenyl)succinyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)C(CC(=O)O)C(O)c4ccccc4)O)O

> <MMDid>
41254

> <Molecular_Formula>
C32H46N7O20P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.173125

$$$$

  SciTegic01210911002D

 63 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
 10 11  1  0
  6 17  2  0
  7 17  1  0
 12 18  1  0
 19 13  1  1
  8 20  1  0
 12 21  1  0
 17 23  1  0
 18 23  1  0
 19 25  1  0
 24 25  1  0
 22 27  2  0
 22 28  1  0
 26 29  1  0
 24 30  1  0
 18 31  1  0
  1 32  1  0
  2 32  1  0
 14 32  1  0
 26 32  1  0
 27 33  1  0
 10 34  1  0
 20 34  2  0
  9 35  1  0
 29 35  2  0
 15 36  2  0
 27 36  1  0
 15 37  1  0
 28 37  2  0
 16 38  1  0
 22 38  1  0
 16 39  1  0
 28 39  1  0
 30 39  1  1
 20 40  1  0
 21 41  2  0
 21 42  1  0
 23 43  2  0
 24 44  1  1
 26 45  1  1
 29 46  1  0
 31 47  2  0
 13 55  1  0
 14 56  1  0
 19 57  1  0
 30 57  1  0
 25 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 11 63  1  0
 31 63  1  0
M  RAD  1  16   1
M  END
> <Source_Id>
29476

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Benzoylsuccinyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)C(CC(=O)O)C(=O)c4ccccc4)O)O

> <MMDid>
41255

> <Molecular_Formula>
C32H44N7O20P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.157475

$$$$

  SciTegic01210911002D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 13 26  1  0
 18 26  1  0
 19 27  2  0
 20 28  1  1
 21 29  1  1
 22 30  1  1
 24 31  2  0
 24 32  1  0
 19 33  1  0
 25 33  1  1
 23 34  1  0
 25 34  1  0
M  END
> <Source_Id>
29477

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"all-trans-Retinoyl-beta-glucuronide"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
41256

> <Molecular_Formula>
C26H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.24102

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  1  6  2  0
  3  6  1  0
  1  7  1  0
  4  7  2  0
  2  8  2  0
  3  8  1  0
  4  9  1  0
  5  9  1  0
  2 10  1  0
  3 11  2  0
  4 12  1  0
  5 13  1  0
M  END
> <Source_Id>
29485

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Hydroxyisourate"

> <Canonical_Smiles>
OC1=NC2=NC(=O)N=C(O)C2(O)N1

> <MMDid>
41257

> <Molecular_Formula>
C5H4N4O4

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.023256

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  9 10  1  0
 11 12  1  0
  1 17  1  0
  2 17  1  0
  3 18  2  0
  7 18  1  0
 17 18  1  0
  4 19  1  0
  8 19  2  0
 20 13  1  1
  9 21  1  0
 20 24  1  0
 23 24  1  0
 22 26  2  0
 22 27  1  0
 25 28  1  0
 23 29  1  0
 19 30  1  0
  5 31  1  0
  6 31  1  0
 14 31  1  0
 25 31  1  0
 26 32  1  0
 11 33  1  0
 21 33  2  0
 10 34  1  0
 28 34  2  0
 15 35  2  0
 26 35  1  0
 15 36  1  0
 27 36  2  0
 16 37  2  0
 22 37  1  0
 16 38  1  0
 27 38  1  0
 29 38  1  1
 21 39  1  0
 23 40  1  1
 25 41  1  0
 28 42  1  0
 30 43  2  0
 13 51  1  0
 14 52  1  0
 20 53  1  0
 29 53  1  0
 24 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 12 59  1  0
 30 59  1  0
M  END
> <Source_Id>
29487

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA"

> <Canonical_Smiles>
CC(C)C(=C)CC=C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41258

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29492

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-HETE"

> <Canonical_Smiles>
OCCCCCC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41259

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 19  1  1  1
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29493

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"19(S)-HETE"

> <Canonical_Smiles>
C[C@H](O)CCCC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41260

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
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 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29494

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16(R)-HETE"

> <Canonical_Smiles>
CCCC[C@@H](O)C=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41261

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  7  1  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29495

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9(S)-HETE"

> <Canonical_Smiles>
O[C@@H](CC=CCC=CCCCCCF)C=CC=CCCCC(=O)O

> <MMDid>
41262

> <Molecular_Formula>
C20H31FO3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.2257232

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 17 14  1  1
 15 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 17 22  1  0
 21 22  1  0
M  END
> <Source_Id>
29510

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9(S)-HPODE"

> <Canonical_Smiles>
CCCCCC=CC=C[C@H](CCCCCCCC(=O)O)OO

> <MMDid>
41263

> <Molecular_Formula>
C18H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
312.23006

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  7  1  0
  8  6  1  1
  2  9  1  0
  5 10  1  0
  8 11  1  0
  7 12  1  0
  7 13  1  1
  5 14  1  0
 11 14  2  0
  8 15  1  0
  9 15  2  0
  9 16  1  0
 10 17  2  0
 10 18  1  0
 11 19  1  0
 12 20  2  0
 12 21  1  0
  3 22  1  0
  4 22  1  0
  6 22  1  0
M  END
> <Source_Id>
29523

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glutathione episulfonium ion"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CS1CC1)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41264

> <Molecular_Formula>
C12H20N3O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.107283

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  1  1  1
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  1
  4 10  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  2  0
  8 15  1  0
M  END
> <Source_Id>
29527

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gama-L-glutamyl-L-alanine"

> <Canonical_Smiles>
C[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=O)O

> <MMDid>
41265

> <Molecular_Formula>
C8H14N2O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.090273

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
29528

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxolaur-cis-5-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41266

> <Molecular_Formula>
C33H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
961.245895

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  2  0
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
29529

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxolaur-6-cis-enoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41267

> <Molecular_Formula>
C33H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
961.245895

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29530

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-laur-5-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41268

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29531

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxolinoleoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41269

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1043.324145

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29533

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxomyrist-7-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41270

> <Molecular_Formula>
C35H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.277195

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29534

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-myrist-7-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41271

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29535

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis,cis-myristo-5,8-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41272

> <Molecular_Formula>
C35H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.28228

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29536

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis,cis-palmito-7,10-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41273

> <Molecular_Formula>
C37H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.31358

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <Source_Id>
29537

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"palmitoleate"

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)O

> <MMDid>
41274

> <Molecular_Formula>
C16H30O2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.22458

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29538

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"palmitoleoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41275

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29539

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxopalmitoleoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41276

> <Molecular_Formula>
C37H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.308495

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29540

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-(3S)-hydroxytetradec-7-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41277

> <Molecular_Formula>
C35H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.292845

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  3  4  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  1
  4  7  1  1
  5  8  1  4
  1 12  1  0
  5 12  1  0
  2 13  1  0
  9 14  1  0
 10 14  1  0
 11 14  2  0
 13 14  1  0
M  END
> <Source_Id>
29542

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-xylulose-1-phosphate"

> <Canonical_Smiles>
O[C@H]1COC(O)(COP(=O)(O)O)[C@H]1O

> <MMDid>
41278

> <Molecular_Formula>
C5H11O8P

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
230.019157

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29543

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dihomo-gama-linolenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41279

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.36053

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  1
 17 19  2  0
 17 20  1  0
M  END
> <Source_Id>
29544

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12S-HHT"

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CCC=CCCCC(=O)O

> <MMDid>
41280

> <Molecular_Formula>
C17H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
280.203845

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
M  END
> <Source_Id>
29547

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-L-cysteine"

> <Canonical_Smiles>
CC(=N[C@@H](CS)C(=O)O)O

> <MMDid>
41281

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  1 13  1  0
  4 14  1  0
 12 14  2  0
  6 15  1  0
 12 15  1  0
 16  5  1  1
 17  7  1  1
 16 17  1  0
 18  8  1  1
 16 18  1  0
 19  2  1  1
  9 19  1  0
 14 19  1  0
 17 19  1  0
 20  3  1  1
 10 20  1  0
 18 20  1  0
 11 21  1  0
 13 21  1  0
 20 21  1  0
 13 22  2  0
 21 23  1  0
 15 27  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source_Id>
29548

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17alpha-hydroxypregnenolone sulfate"

> <Canonical_Smiles>
CC(=O)C1(O)CC[C@@H]2[C@H]3CCC4=CC(CC[C@]4(C)[C@@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
41282

> <Molecular_Formula>
C21H32O6S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.191961

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 14 17  1  0
 16 17  1  0
 18 13  1  1
 16 18  1  0
 11 19  1  0
 14 20  1  0
 15 21  1  1
 17 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 18 26  1  0
 20 26  1  0
M  END
> <Source_Id>
29551

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-dehydrothromboxane B2"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1OC(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41283

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29552

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-hydroxyeicosatetraenoate"

> <Canonical_Smiles>
CCCCCC=CC=CC(O)CC=CCC=CCCCC(=O)O

> <MMDid>
41284

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
29553

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-L-alanine"

> <Canonical_Smiles>
C[C@@H](N=C(C)O)C(=O)O

> <MMDid>
41285

> <Molecular_Formula>
C5H9NO3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
131.058244

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
  4  2  1  1
  2  5  1  0
  4  6  1  0
  5  7  2  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
M  END
> <Source_Id>
29554

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-L-asparagine"

> <Canonical_Smiles>
CC(=N[C@@H](CC(=N)O)C(=O)O)O

> <MMDid>
41286

> <Molecular_Formula>
C6H10N2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
174.064058

$$$$

  SciTegic01210911002D

 75 81  0  0  0  0            999 V2000
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  9 10  1  0
  6 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 24  1  1  1
  6 24  1  0
 25  7  1  1
 18 25  1  0
 12 26  1  0
 18 26  1  0
 27  8  1  1
 28  9  1  1
 24 28  1  0
 29 10  1  1
 27 29  1  0
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 11 34  1  0
 31 37  1  0
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 38 43  1  0
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 68 74  1  0
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 34 75  1  0
M  END
> <Source_Id>
29555

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"deoxycholoyl-CoA"

> <Canonical_Smiles>
C[C@@H](CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6CC[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](O)[C@@]45C

> <MMDid>
41287

> <Molecular_Formula>
C45H74N7O19P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1141.39731

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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  1  2  1  0
  3  4  1  0
  3  5  1  0
  6  2  1  1
  4  7  1  0
  5  8  1  0
  6  9  1  0
  5 10  1  1
  6 11  1  0
  7 11  2  0
  7 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
M  END
> <Source_Id>
29556

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gama-L-glutamyl-L-alpha-aminobutyrate"

> <Canonical_Smiles>
CC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=O)O

> <MMDid>
41288

> <Molecular_Formula>
C9H16N2O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.105923

$$$$

  SciTegic01210911002D

 29 28  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  1  7  1  0
  8  2  1  1
  9  6  1  1
  3 10  1  0
  4 11  1  0
  5 12  1  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
  7 16  1  1
  5 17  1  0
 13 17  2  0
  8 18  1  0
 10 18  2  0
  9 19  1  0
 11 19  2  0
 10 20  1  0
 11 21  1  0
 12 22  2  0
 12 23  1  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 15 27  2  0
 15 28  1  0
  6 29  1  0
M  END
> <Source_Id>
29557

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gama-glutamylglutathione"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CCC(=N[C@H](CS)C(=NCC(=O)O)O)O)C(=O)O)O)C(=O)O

> <MMDid>
41289

> <Molecular_Formula>
C15H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
436.126402

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
  7 13  1  1
  4 14  1  0
  5 14  1  0
  6 15  1  0
  8 16  2  0
  9 17  1  1
 10 18  1  1
 11 19  1  1
 12 20  2  0
 12 21  1  0
M  END
> <Source_Id>
29559

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-deoxy-1-(N6-lysino)-D-fructose"

> <Canonical_Smiles>
N[C@H](CCCCNCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O

> <MMDid>
41290

> <Molecular_Formula>
C12H24N2O7

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.158353

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  2 10  1  0
  9 10  2  0
  4 11  1  0
  8 11  1  0
  8 12  2  0
  9 12  1  0
  5 13  1  0
 10 14  1  0
 11 14  2  0
  3 15  1  0
  6 15  1  0
  7 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
M  END
> <Source_Id>
29562

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gama-carboxyethyl-hydroxychroman"

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O)CCc2cc1O

> <MMDid>
41291

> <Molecular_Formula>
C15H20O4

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.13616

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 12  1  0
  7 13  1  0
  9 13  1  0
 10 14  2  0
M  END
> <Source_Id>
29564

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"spermine monoaldehyde"

> <Canonical_Smiles>
NCCCNCCCCNCCC=O

> <MMDid>
41292

> <Molecular_Formula>
C10H23N3O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.184112

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
M  END
> <Source_Id>
29565

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"spermine dialdehyde"

> <Canonical_Smiles>
O=CCCNCCCCNCCC=O

> <MMDid>
41293

> <Molecular_Formula>
C10H20N2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.152478

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6  9  1  0
  7 10  2  0
M  END
> <Source_Id>
29567

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"spermidine monoaldehyde 1"

> <Canonical_Smiles>
NCCCCNCCC=O

> <MMDid>
41294

> <Molecular_Formula>
C7H16N2O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.126263

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
M  END
> <Source_Id>
29570

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"spermidine dialdehyde"

> <Canonical_Smiles>
O=CCCCNCCC=O

> <MMDid>
41295

> <Molecular_Formula>
C7H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.094629

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
M  RAD  1   1   1
M  END
> <Source_Id>
29572

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cyanosulfurous acid anion"

> <Canonical_Smiles>
OS(=O)[C]=N

> <MMDid>
41296

> <Molecular_Formula>
CH2NO2S

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
91.980625

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  4  2  1  1
  3  5  1  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  6 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  1  0
  9 14  1  0
  3 15  1  0
  5 16  1  1
  7 17  1  0
  9 18  1  4
M  END
> <Source_Id>
29573

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetrahydrobiopterin-4a-carbinolamine"

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)[C@H]1CN=C2NC(=N)N=C(O)C2(O)N1

> <MMDid>
41297

> <Molecular_Formula>
C9H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.112405

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  3  0
  1  4  1  0
  3  4  1  0
M  END
> <Source_Id>
29574

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"hypothiocyanite"

> <Canonical_Smiles>
OSC#N

> <MMDid>
41298

> <Molecular_Formula>
CHNOS

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.977885

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 20 22  1  0
 20 23  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
M  END
> <Source_Id>
29575

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-arachidonoylglycine"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=NCC(=O)O)O

> <MMDid>
41299

> <Molecular_Formula>
C22H35NO3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.261694

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  2  5  1  0
  3  5  2  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  END
> <Source_Id>
29576

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-methylcrotonoylglycine"

> <Canonical_Smiles>
CC(=CC(=NCC(=O)O)O)C

> <MMDid>
41300

> <Molecular_Formula>
C7H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
157.073894

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
  3 26  1  0
 12 26  1  0
 13 26  1  0
  4 27  1  0
 14 27  1  0
 15 27  1  0
  5 28  1  0
 16 28  2  0
 29 21  1  1
 17 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 28 39  1  0
  6 40  1  0
  7 40  1  0
 22 40  1  0
 34 40  1  0
 35 41  1  0
 19 42  1  0
 30 42  2  0
 18 43  1  0
 37 43  2  0
 23 44  2  0
 35 44  1  0
 23 45  1  0
 36 45  2  0
 24 46  2  0
 31 46  1  0
 24 47  1  0
 36 47  1  0
 38 47  1  1
 30 48  1  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 39 52  2  0
 21 60  1  0
 22 61  1  0
 29 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 20 68  1  0
 39 68  1  0
M  END
> <Source_Id>
29577

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2,3-dehydropristanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCC=C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41301

> <Molecular_Formula>
C40H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.37618

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
29578

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9,10-hydroxyoctadec-12(Z)-enoate"

> <Canonical_Smiles>
CCCCCC=CCC(O)C(O)CCCCCCCC(=O)O

> <MMDid>
41302

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 16 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
29579

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12,13-hydroxyoctadec-9(Z)-enoate"

> <Canonical_Smiles>
CCCCCC(O)C(O)CC=CCCCCCCCC(=O)O

> <MMDid>
41303

> <Molecular_Formula>
C18H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.24571

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
 14 19  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29580

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-oxo-leukotriene B4"

> <Canonical_Smiles>
O[C@H](CC=CCCCCC=O)C=CC=CC=C[C@@H](O)CCCC(=O)O

> <MMDid>
41304

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29581

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-carboxy-leukotriene-B4"

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C=CC=CC=C[C@@H](O)CC=CCCCCC(=O)O

> <MMDid>
41305

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29582

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-dihydroxyleukotriene B4"

> <Canonical_Smiles>
OC(O)CCCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41306

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  7  1  0
  4  8  1  0
  5  8  2  0
  9  4  1  1
  2 10  1  0
  9 11  1  0
  5 12  1  0
  6 12  2  0
  3 13  1  0
  7 13  2  0
  6 14  1  0
  8 14  1  0
  9 15  1  0
 10 15  2  0
  7 16  1  0
 10 17  1  0
 11 18  2  0
 11 19  1  0
M  END
> <Source_Id>
29583

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"acetylcarnosine"

> <Canonical_Smiles>
CC(=NCCC(=N[C@H](Cc1cnc[nH]1)C(=O)O)O)O

> <MMDid>
41307

> <Molecular_Formula>
C11H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
268.117156

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29584

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-oxo-(6E,8Z,11Z,14Z)-eicosatetraenoic acid"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O

> <MMDid>
41308

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  1  0
  3  7  2  0
  8  4  1  1
  2  9  1  0
  7  9  1  0
  2 10  1  0
  8 11  1  0
  3 12  1  0
  5 12  2  0
  5 13  1  0
  7 13  1  0
  6 14  2  0
  8 14  1  0
  6 15  1  0
 10 16  2  0
 10 17  1  0
 11 18  2  0
 11 19  1  0
  4 20  1  0
  9 20  1  0
M  END
> <Source_Id>
29585

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine"

> <Canonical_Smiles>
CC(=N[C@H](CSC(CC(=O)O)c1cnc[nH]1)C(=O)O)O

> <MMDid>
41309

> <Molecular_Formula>
C11H15N3O5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.073243

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  2  6  2  0
  1  7  1  0
  6  7  1  0
  1  8  1  0
  5  9  1  0
  5 10  1  1
  2 11  1  0
  4 11  2  0
  4 12  1  0
  6 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
  3 17  1  0
  7 17  1  0
M  END
> <Source_Id>
29586

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine"

> <Canonical_Smiles>
N[C@H](CSC(CC(=O)O)c1cnc[nH]1)C(=O)O

> <MMDid>
41310

> <Molecular_Formula>
C9H13N3O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.062678

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  3  6  1  0
  2  7  1  0
  4  9  1  0
  8 10  1  0
  5 11  1  0
  8 11  1  0
  6 12  1  0
  7 13  1  0
 12 14  1  0
 12 15  1  1
  9 16  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 10 20  1  0
 11 21  1  0
 20 21  1  0
M  END
> <Source_Id>
29588

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"lipoyllysine"

> <Canonical_Smiles>
N[C@H](CCCCN=C(O)CCCCC1CCSS1)C(=O)O

> <MMDid>
41311

> <Molecular_Formula>
C14H26N2O3S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.138485

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  3  9  1  0
  7  9  2  0
  5 10  2  0
  9 10  1  0
  6 11  2  0
 10 11  1  0
  5 12  1  0
  6 13  1  0
 12 13  2  0
  4 14  1  0
  8 14  2  0
  7 15  1  0
 11 15  1  0
  8 16  1  0
  2 20  1  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
 18 22  2  0
 19 22  2  0
 21 22  1  0
M  END
> <Source_Id>
29589

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-hydroxymelatonin sulfate"

> <Canonical_Smiles>
COc1cc2c(CCN=C(C)O)c[nH]c2cc1OS(=O)(=O)O

> <MMDid>
41312

> <Molecular_Formula>
C13H16N2O6S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.072909

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  1  0
  3 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Source_Id>
29591

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13-hydroxy-(9Z,11E)-octadecadienoate"

> <Canonical_Smiles>
CCCCCC(O)C=CC=CCCCCCCCC(=O)O

> <MMDid>
41313

> <Molecular_Formula>
C18H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.235145

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  7  1  1  1
  3  8  1  0
  7  8  1  0
  5  9  1  0
  8  9  2  0
  4 10  1  0
  9 11  1  0
 10 11  2  0
  2 12  1  0
  6 12  1  0
  7 12  1  0
 10 13  1  0
 11 14  1  0
M  END
> <Source_Id>
29599

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-1,2-dimethyl-5,6-dihydroxy-tetrahydroisoquinoline"

> <Canonical_Smiles>
C[C@H]1N(C)CCc2c(O)c(O)ccc12

> <MMDid>
41314

> <Molecular_Formula>
C11H15NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.110279

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
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 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
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 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29601

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-docos-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41315

> <Molecular_Formula>
C43H76N7O17P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1087.42313

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29602

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-eicos-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41316

> <Molecular_Formula>
C41H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.39183

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29603

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-octadec-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41317

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29604

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-tetracos-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41318

> <Molecular_Formula>
C45H80N7O17P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1115.45443

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
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 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29605

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-hydroxydocosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41319

> <Molecular_Formula>
C43H78N7O18P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.433695

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29606

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-hydroxyeicosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41320

> <Molecular_Formula>
C41H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.402395

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29607

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-hydroxyoctadecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41321

> <Molecular_Formula>
C39H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1049.371095

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29608

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-hydroxytetracosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41322

> <Molecular_Formula>
C45H82N7O18P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1133.464995

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
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 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29609

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxodocosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41323

> <Molecular_Formula>
C43H76N7O18P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1103.418045

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29610

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxoeicosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41324

> <Molecular_Formula>
C41H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1075.386745

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29611

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxooctadecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41325

> <Molecular_Formula>
C39H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.355445

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
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 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
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 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
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 35 54  1  0
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 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29612

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxotetracosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41326

> <Molecular_Formula>
C45H80N7O18P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1131.449345

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 10 11  1  0
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 20 21  1  0
 21 22  1  0
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 26 27  1  0
 32 28  1  1
 24 33  1  0
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 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
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 31 49  2  0
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 31 50  1  0
 40 50  1  0
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 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29613

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"docosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41327

> <Molecular_Formula>
C43H78N7O17P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1089.43878

$$$$

  SciTegic01210911002D

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 36 73  1  0
M  END
> <Source_Id>
29614

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41328

> <Molecular_Formula>
C45H82N7O17P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1117.47008

$$$$

  SciTegic01210911002D

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 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  END
> <Source_Id>
29615

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9-hydroxy-10-O-D-glucuronoside-12Z-octadecenoate"

> <Canonical_Smiles>
CCCCCC=CCC(OC1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(=O)O)C(O)CCCCCCCC(=O)O

> <MMDid>
41329

> <Molecular_Formula>
C24H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.2778

$$$$

  SciTegic01210911002D

 34 34  0  0  0  0            999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
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 21 30  1  1
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 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  END
> <Source_Id>
29616

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10-hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide"

> <Canonical_Smiles>
CCCCCC=CCC(O)C(CCCCCCCC(=O)O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)O

> <MMDid>
41330

> <Molecular_Formula>
C24H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.2778

$$$$

  SciTegic01210911002D

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 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  END
> <Source_Id>
29617

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate"

> <Canonical_Smiles>
CCCCCC(O)C(CC=CCCCCCCCC(=O)O)OC1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(=O)O

> <MMDid>
41331

> <Molecular_Formula>
C24H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

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0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.2778

$$$$

  SciTegic01210911002D

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  2  3  1  0
  4  5  1  0
  4  6  1  0
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  6  8  1  0
  7  9  1  0
  3 10  1  0
  8 11  2  0
  9 12  1  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
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 23 32  1  0
 17 33  1  0
 24 33  1  0
 22 34  1  0
 24 34  1  0
M  END
> <Source_Id>
29618

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-O-D-glucuronoside-13-hydroxyoctadec-9Z-enoate"

> <Canonical_Smiles>
CCCCCC(OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)O)C(O)CC=CCCCCCCCC(=O)O

> <MMDid>
41332

> <Molecular_Formula>
C24H42O10

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.2778

$$$$

  SciTegic01210911002D

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  6 10  1  0
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  8 13  1  0
  8 14  1  0
  1 15  1  0
  2 15  1  0
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 16  3  1  1
 10 16  1  0
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 17  4  1  1
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 13 17  1  0
 18  5  1  1
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Source_Id>
29622

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2R,6S,10S)-pristanate"

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)O

> <MMDid>
41333

> <Molecular_Formula>
C19H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.28718

$$$$

  SciTegic01210911002D

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 10 11  1  0
 11 12  2  0
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 14 15  1  0
 16 17  1  0
 13 23  1  0
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 24 19  1  1
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 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
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 33 38  2  0
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 31 39  1  0
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 32 40  2  0
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 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
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 25 44  1  0
 26 45  2  0
 28 46  1  1
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 33 48  1  0
 19 56  1  0
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 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29623

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-5Z,8Z-tetradecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41334

> <Molecular_Formula>
C35H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.277195

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29624

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-3-hydroxy-cis,cis-palmito-7,10-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41335

> <Molecular_Formula>
C37H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1017.308495

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
29625

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-3-hydroxydodec-cis-6-enoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41336

> <Molecular_Formula>
C33H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.261545

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29626

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-3-hydroxylinoleoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41337

> <Molecular_Formula>
C39H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.339795

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29627

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-cis,cis-7,10-hexadecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41338

> <Molecular_Formula>
C37H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1015.292845

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29628

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-cis,cis-5,8-tetradecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41339

> <Molecular_Formula>
C35H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
987.261545

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
29629

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-deca-4-enoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41340

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29630

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-cis,cis-5,8-tetradecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41341

> <Molecular_Formula>
C35H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.26663

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29631

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis,cis-2,7,10-hexadecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41342

> <Molecular_Formula>
C37H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.29793

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29632

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis,cis-2,9,12-octadecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41343

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
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 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
29633

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-deca-2,4-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41344

> <Molecular_Formula>
C31H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.21968

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29634

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2E,6Z,9Z,12Z-octadecatetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41345

> <Molecular_Formula>
C39H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1025.31358

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29635

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-6Z,9Z,12Z-octadecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41346

> <Molecular_Formula>
C39H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1043.324145

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
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 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
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 54 65  1  0
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 56 66  1  0
 57 66  2  0
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 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29636

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-6Z,9Z,12Z-octadecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41347

> <Molecular_Formula>
C39H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1041.308495

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4Z,7Z,10Z-hexadecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41348

> <Molecular_Formula>
C37H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.29793

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 15 16  1  0
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 20 21  1  0
 26 22  1  1
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 26 31  1  0
 30 31  1  0
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 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
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 32 37  1  0
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 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29638

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2E,4Z,7Z,10Z-hexadecatetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41349

> <Molecular_Formula>
C37H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
997.28228

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
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 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29639

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3Z,7Z,10Z-hexadecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCC=CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41350

> <Molecular_Formula>
C37H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
999.29793

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  7 10  2  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29641

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11,12-dihydroxy-5(E),7(E),9(E),14(Z)-eicosatetraenoate"

> <Canonical_Smiles>
CCCCCC=CCC(O)C(O)C=CC=CC=CCCCC(=O)O

> <MMDid>
41351

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29646

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15(R)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate"

> <Canonical_Smiles>
CCCCC[C@@H](O)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41352

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 18 14  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
29647

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(S),6(S)-epoxy-15(R)-hydroxyeicosatetraenoate"

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC(=O)O

> <MMDid>
41353

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
29648

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(S),6(S)-epoxy-15(S)-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid anion"

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/C1O[C@@H]1CCCC(=O)O

> <MMDid>
41354

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29649

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-epi-lipoxin A4"

> <Canonical_Smiles>
CCCCC[C@@H](O)C=CC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)O

> <MMDid>
41355

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  9 12  2  0
 11 13  1  0
  8 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29650

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-epi-lipoxin B4"

> <Canonical_Smiles>
CCCCC[C@@H](O)[C@H](O)C=CC=CC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41356

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 26 22  1  1
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29651

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-hexadeca-2,9-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41357

> <Molecular_Formula>
C37H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1001.31358

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 15 25  1  0
 20 25  1  0
 26 21  1  1
 16 27  1  0
 20 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 22 37  1  0
 32 37  1  0
 33 38  1  0
 18 39  1  0
 27 39  2  0
 17 40  1  0
 35 40  2  0
 23 41  2  0
 33 41  1  0
 23 42  1  0
 34 42  2  0
 24 43  2  0
 29 43  1  0
 24 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 21 58  1  0
 22 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 19 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29652

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-hydroxypalmitoleoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41358

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29653

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-myristo-2,7-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41359

> <Molecular_Formula>
C35H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.28228

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
 20 37  2  0
 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29654

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-dodeca-2,5-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41360

> <Molecular_Formula>
C33H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
945.25098

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 11 21  1  0
 16 21  1  0
 22 17  1  1
 12 23  1  0
 16 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 18 33  1  0
 28 33  1  0
 29 34  1  0
 14 35  1  0
 23 35  2  0
 13 36  1  0
 31 36  2  0
 19 37  2  0
 29 37  1  0
 19 38  1  0
 30 38  2  0
 20 39  2  0
 25 39  1  0
 20 40  1  0
 30 40  1  0
 32 40  1  1
 21 41  1  1
 23 42  1  0
 24 43  2  0
 26 44  1  1
 28 45  1  0
 31 46  1  0
 17 54  1  0
 18 55  1  0
 22 56  1  0
 32 56  1  0
 27 57  1  1
 47 59  1  0
 48 59  1  0
 49 59  2  0
 57 59  1  0
 50 60  1  0
 51 60  2  0
 54 60  1  0
 58 60  1  0
 52 61  1  0
 53 61  2  0
 55 61  1  0
 58 61  1  0
 15 62  1  0
 24 62  1  0
M  END
> <Source_Id>
29655

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-3-hydroxydodecen-(5Z)-oyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41361

> <Molecular_Formula>
C33H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
963.261545

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  1  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  1
  5 18  2  0
  7 18  1  0
  6 19  2  0
  9 19  1  0
 10 20  1  0
 17 20  2  0
  2 21  1  0
  8 21  1  0
 17 21  1  0
 15 22  1  1
 17 22  1  0
 11 23  1  1
 12 24  1  1
 13 25  1  1
 16 26  2  0
 16 27  1  0
 22 28  1  0
 14 29  1  0
 15 29  1  0
M  END
> <Source_Id>
29657

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxyamino-MeIQx-N2-(beta-1-glucosiduronyl)-2-hydroxyamino-3,8-dimethylimidazo[4,5-f]quinoxaline"

> <Canonical_Smiles>
Cc1cnc2ccc3c(nc(N(O)[C@H]4O[C@H]([C@@H](O)[C@@H](O)[C@H]4O)C(=O)O)n3C)c2n1

> <MMDid>
41362

> <Molecular_Formula>
C17H19N5O7

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.12845

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  6  1  0
  4  6  1  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  2 11  1  0
  7 11  2  0
  4 12  1  0
  5 12  2  0
  7 13  1  0
  9 13  1  0
  8 14  2  0
  9 14  1  0
  3 15  1  0
  6 16  1  1
  8 17  1  0
M  END
> <Source_Id>
29658

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"quinonoid dihydrobiopterin"

> <Canonical_Smiles>
C[C@H](O)[C@@H](O)C1CN=C2NC(=N)N=C(O)C2=N1

> <MMDid>
41363

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  4 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 14 20  1  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
 13 23  1  0
M  END
> <Source_Id>
29660

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3',5' - triiodothyronine"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41364

> <Molecular_Formula>
C15H12I3NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.790038

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  5  6  1  0
  4  7  1  0
  6  7  1  0
  3  8  1  0
  3  9  1  1
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  6 13  1  1
  8 14  2  0
  8 15  1  0
  7 19  1  1
 16 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  1  0
M  END
> <Source_Id>
29667

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"fructoseglycine ketone 3-phosphate"

> <Canonical_Smiles>
N[C@H](CC(=O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)CO)C(=O)O

> <MMDid>
41365

> <Molecular_Formula>
C8H16NO10P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.051186

$$$$

  SciTegic01210911002D

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  6  7  2  0
  6  8  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
  2 26  1  0
  3 26  1  0
 21 26  1  0
 27  4  1  1
  5 27  1  0
 11 28  2  0
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 23 28  1  0
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 22 29  1  0
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 22 31  1  0
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 33 14  1  1
 34 21  1  1
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 38 44  1  0
 31 47  1  1
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 19 52  1  0
 45 52  1  0
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 44 70  1  0
M  END
> <Source_Id>
29668

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dynorphin A 1-8"

> <Canonical_Smiles>
CC[C@H](C)[C@H](N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@H](N)Cc2ccc(O)cc2)C(=O)O

> <MMDid>
41366

> <Molecular_Formula>
C46H72N14O10

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
14

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
980.555586

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 I   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  4 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
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 10 17  1  0
 11 18  1  0
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 15 20  2  0
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  8 25  1  0
 13 25  1  0
 14 26  1  0
 22 27  1  0
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 24 27  2  0
 26 27  1  0
M  END
> <Source_Id>
29670

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3',5'-triiodo-L-thyronine 4'-O-sulfate"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41367

> <Molecular_Formula>
C15H12I3NO7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.746854

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 15 20  2  0
 15 21  1  0
  8 25  1  0
 14 25  1  0
 13 26  1  0
 22 27  1  0
 23 27  2  0
 24 27  2  0
 26 27  1  0
M  END
> <Source_Id>
29671

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5,3'-triiodo-L-thyronine 4'-O-sulfate"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41368

> <Molecular_Formula>
C15H12I3NO7S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
730.746854

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  8  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7  9  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 11 14  2  0
 12 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  1
 15 19  2  0
 15 20  1  0
  9 24  1  0
 13 24  1  0
 14 25  1  0
 21 26  1  0
 22 26  2  0
 23 26  2  0
 25 26  1  0
M  END
> <Source_Id>
29672

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3'-diiodo-L-thyronine 4'-O-sulfate"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41369

> <Molecular_Formula>
C15H13I2NO7S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.850211

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  1  8  1  0
  2  9  2  0
  4 10  1  0
  5 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 15 21  2  0
 15 22  1  0
  7 26  1  0
 13 26  1  0
 14 27  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
 27 28  1  0
M  END
> <Source_Id>
29673

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Thyroxine sulfate"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41370

> <Molecular_Formula>
C15H11I4NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
856.643497

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  1
 14 19  1  0
 15 20  2  0
 15 21  1  0
  9 22  1  0
 10 22  1  0
M  END
> <Source_Id>
29674

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3',5'-diiodo-L-thyronine"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)O

> <MMDid>
41371

> <Molecular_Formula>
C15H13I2NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
524.893395

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  1
 15 19  2  0
 15 20  1  0
  9 24  1  0
 10 24  1  0
 14 25  1  0
 21 26  1  0
 22 26  2  0
 23 26  2  0
 25 26  1  0
M  END
> <Source_Id>
29675

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3',5'-diiodo-L-thyronine 4'-O-sulfate"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)cc1)C(=O)O

> <MMDid>
41372

> <Molecular_Formula>
C15H13I2NO7S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
604.850211

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  5  6  2  0
  1  9  2  0
  2  9  1  0
  7  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
  6 14  1  0
 12 14  2  0
 13 15  1  0
 12 16  1  0
 13 17  1  1
 15 18  2  0
 15 19  1  0
 10 23  1  0
 11 23  1  0
 14 24  1  0
 20 25  1  0
 21 25  2  0
 22 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29677

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3'-monoiodo-L-thyronine 4'-O-sulfate"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(OS(=O)(=O)O)c(I)c2)cc1)C(=O)O

> <MMDid>
41373

> <Molecular_Formula>
C15H14INO7S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
478.953568

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 11 17  2  0
 12 17  1  0
 15 18  1  0
 13 19  1  0
 18 20  1  1
 16 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  1
 14 25  1  1
 15 26  1  1
 16 27  1  1
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
  9 32  1  0
 10 32  1  0
 17 33  1  0
 21 33  1  0
 18 34  1  0
 21 34  1  0
M  END
> <Source_Id>
29678

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3',5'-diiodo-L-thyronine-beta-D-glucuronoside"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)cc1)C(=O)O

> <MMDid>
41374

> <Molecular_Formula>
C21H21I2NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.925485

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
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  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  1  8  1  0
  2  9  2  0
  4 10  1  0
  5 11  2  0
  3 12  1  0
 13 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 14 18  1  0
 12 19  1  0
 18 20  1  1
 15 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  1
 13 27  1  1
 14 28  1  1
 15 29  1  1
 19 30  2  0
 19 31  1  0
 20 32  2  0
 20 33  1  0
  7 34  1  0
 16 34  1  0
 17 35  1  0
 21 35  1  0
 18 36  1  0
 21 36  1  0
M  END
> <Source_Id>
29679

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5,3',5'-tetraiodo-L-thyronine-beta-D-glucuronoside"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2cc(I)c(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41375

> <Molecular_Formula>
C21H19I4NO10

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.718771

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  4 12  1  0
  2 13  1  0
  9 13  2  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 12 19  1  0
 18 20  1  1
 16 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  1
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
  8 33  1  0
 13 33  1  0
 17 34  1  0
 21 34  1  0
 18 35  1  0
 21 35  1  0
M  END
> <Source_Id>
29680

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3',5'-triiodo-L-thyronine-beta-D-glucuronoside"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2cc(I)c(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41376

> <Molecular_Formula>
C21H20I3NO10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.822128

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 12 19  1  0
 18 20  1  1
 16 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  1
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
  8 33  1  0
 17 33  1  0
 13 34  1  0
 21 34  1  0
 18 35  1  0
 21 35  1  0
M  END
> <Source_Id>
29681

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5,3'-triiodo-L-thyronine-beta-D-glucuronoside"

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41377

> <Molecular_Formula>
C21H20I3NO10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
826.822128

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
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  1  3  2  0
  2  4  2  0
  1  8  1  0
  5  8  2  0
  6  8  1  0
  2  9  1  0
  7  9  2  0
  5 10  1  0
  7 11  1  0
  6 12  1  0
  3 13  1  0
 10 13  2  0
  4 14  1  0
 11 14  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 12 19  1  0
 18 20  1  1
 17 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 15 25  1  1
 16 26  1  1
 17 27  1  1
 19 28  2  0
 19 29  1  0
 20 30  2  0
 20 31  1  0
  9 32  1  0
 13 32  1  0
 14 33  1  0
 21 33  1  0
 18 34  1  0
 21 34  1  0
M  END
> <Source_Id>
29682

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3'-diiodo-L-thyronine-beta-D-glucuronoside"

> <Canonical_Smiles>
N[C@H](Cc1ccc(Oc2ccc(OC3O[C@@H]([C@H](O)[C@H](O)[C@@H]3O)C(=O)O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
41378

> <Molecular_Formula>
C21H21I2NO10

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
700.925485

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  2 12  1  0
  9 12  2  0
  4 13  1  0
 10 14  2  0
 11 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  2  0
 13 19  1  0
 14 20  1  0
  8 21  1  0
 12 21  1  0
M  END
> <Source_Id>
29684

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3',5'-triiodothyroacetate"

> <Canonical_Smiles>
OC(=O)Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1

> <MMDid>
41379

> <Molecular_Formula>
C14H9I3O4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
621.763489

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 11 14  2  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
  9 20  1  0
 10 20  1  0
M  END
> <Source_Id>
29686

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3',5'-diiodothyroacetate"

> <Canonical_Smiles>
OC(=O)Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1

> <MMDid>
41380

> <Molecular_Formula>
C14H10I2O4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.866846

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  1  8  1  0
  2  9  2  0
  4 10  1  0
  5 11  2  0
  3 12  1  0
 13 14  1  0
 13 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 14 18  1  0
 18 19  1  1
 15 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  2  0
 12 26  1  0
 13 27  1  1
 14 28  1  1
 15 29  1  1
 19 30  2  0
 19 31  1  0
  7 32  1  0
 16 32  1  0
 17 33  1  0
 20 33  1  0
 18 34  1  0
 20 34  1  0
M  END
> <Source_Id>
29687

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5,3',5'-tetraiodothyroacetate-beta-D-glucuronoside"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2c(I)cc(Oc3c(I)cc(CC(=O)O)cc3I)cc2I)O[C@H]([C@H]1O)C(=O)O

> <MMDid>
41381

> <Molecular_Formula>
C20H16I4O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.692222

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  7  1  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  2  0
  2 12  1  0
  9 12  2  0
  4 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
  8 31  1  0
 12 31  1  0
 17 32  1  0
 20 32  1  0
 18 33  1  0
 20 33  1  0
M  END
> <Source_Id>
29688

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,3',5'-triiodothyroacetate-beta-D-glucuronoside"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2c(I)cc(Oc3ccc(CC(=O)O)cc3I)cc2I)O[C@H]([C@H]1O)C(=O)O

> <MMDid>
41382

> <Molecular_Formula>
C20H17I3O10

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.795579

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  2 12  1  0
  9 12  2  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 11 17  1  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  2  0
 13 25  1  0
 14 26  1  1
 15 27  1  1
 16 28  1  1
 19 29  2  0
 19 30  1  0
  8 31  1  0
 17 31  1  0
 12 32  1  0
 20 32  1  0
 18 33  1  0
 20 33  1  0
M  END
> <Source_Id>
29689

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5,3'-triiodothyroacetate-beta-D-glucuronoside"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2ccc(Oc3c(I)cc(CC(=O)O)cc3I)cc2I)O[C@H]([C@H]1O)C(=O)O

> <MMDid>
41383

> <Molecular_Formula>
C20H17I3O10

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.795579

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  5  8  1  0
  3  9  2  0
  4  9  1  0
  6 10  2  0
  7 10  1  0
  6 11  1  0
  7 12  2  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 11 17  2  0
 12 17  1  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  2  0
 13 24  1  0
 14 25  1  1
 15 26  1  1
 16 27  1  1
 19 28  2  0
 19 29  1  0
  9 30  1  0
 10 30  1  0
 17 31  1  0
 20 31  1  0
 18 32  1  0
 20 32  1  0
M  END
> <Source_Id>
29690

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3',5'-diiodothyroacetate-beta-D-glucuronoside"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)C(Oc2c(I)cc(Oc3ccc(CC(=O)O)cc3)cc2I)O[C@H]([C@H]1O)C(=O)O

> <MMDid>
41384

> <Molecular_Formula>
C20H18I2O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.898936

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  1  0
  5  7  1  0
  4  8  1  0
  5  9  1  0
 10  2  1  1
  3 10  1  0
  6 11  1  0
 12  7  1  1
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 11 19  1  1
 17 20  2  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
  8 24  1  0
 17 24  1  0
  9 25  1  0
 18 25  1  0
 12 26  1  0
 14 26  2  0
 13 27  1  1
 15 27  2  0
 14 28  1  0
 15 29  1  0
 16 30  2  0
 16 31  1  0
M  END
> <Source_Id>
29691

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dynorphin A (6-8)"

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](N)CCCNC(=N)N)C(=O)O

> <MMDid>
41385

> <Molecular_Formula>
C18H37N9O4

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.296851

$$$$

  SciTegic01210911002D

112114  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 10  2  0
  8 11  1  0
  9 12  2  0
  9 13  1  0
 14 15  1  0
 10 18  1  0
 11 19  2  0
 12 20  1  0
 13 21  2  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
 25 27  1  0
 26 28  2  0
 29 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
  1 40  1  0
  2 40  1  0
 34 40  1  0
  3 41  1  0
  4 41  1  0
  5 42  1  0
  6 42  1  0
 43  7  1  1
 18 44  2  0
 19 44  1  0
 36 44  1  0
 20 45  2  0
 21 45  1  0
 37 45  1  0
 25 46  2  0
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 28 47  1  0
 35 48  1  0
 49 22  1  1
 50 23  1  1
 51 24  1  1
 52 29  1  1
 53 34  1  1
 54 36  1  1
 55 37  1  1
 30 56  1  0
 38 57  1  0
 39 58  1  0
 41 59  1  0
 42 60  1  0
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 59 93  1  1
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 61 95  1  1
 71 95  2  0
 43 96  1  0
 47 97  1  0
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 58100  1  0
 62101  1  0
 63102  1  0
 64103  1  0
 65104  1  0
 66105  1  0
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 68107  1  0
 69108  1  0
 70109  1  0
 71110  1  0
 72111  2  0
 72112  1  0
M  END
> <Source_Id>
29692

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dynorphin B"

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@H](N)Cc2ccc(O)cc2)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](CCCNC(=N)N)C(=N[C@@H](CCC(=N)O)C(=N[C@H](Cc3ccccc3)C(=N[C@@H](CCCCN)C(=N[C@H](C(C)C)C(=N[C@@
H](C(C)C)C(=N[C@H]([C@@H](C)O)C(=O)O)O)O)O)O)O)O)O)O

> <MMDid>
41386

> <Molecular_Formula>
C74H115N21O17

> <H_Count>
115

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
74

> <N_Count>
21

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1569.877984

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  6  9  1  0
  8 10  1  0
  6 11  1  0
 10 11  2  0
  9 12  2  0
  9 13  1  0
 10 14  1  0
M  END
> <Source_Id>
29693

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"o-methylhippurate"

> <Canonical_Smiles>
Cc1ccccc1C(=NCC(=O)O)O

> <MMDid>
41387

> <Molecular_Formula>
C10H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.073894

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
 10 13  2  0
  1 15  1  0
  8 15  2  0
 10 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
 14 17  1  0
  3 18  1  0
  4 18  1  0
 11 18  1  0
  5 19  1  0
 12 19  1  0
 13 20  1  0
 18 20  1  0
 19 20  1  0
 17 21  1  0
 17 22  2  0
 19 23  1  0
 20 23  1  0
M  END
> <Source_Id>
29694

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"rac-5,6-epoxy-retinoate"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O)C)C=CC12OC1(C)CCCC2(C)C

> <MMDid>
41388

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
  4 20  1  0
  5 20  1  0
 13 20  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
M  END
> <Source_Id>
29695

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"all-trans-3,4-didehydroretinoate"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)C=CCC1(C)C

> <MMDid>
41389

> <Molecular_Formula>
C20H26O2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.19328

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
 11 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 16 18  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 12 20  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
M  END
> <Source_Id>
29696

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-hydroxy-all-trans-retinoate"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)C(O)CCC1(C)C

> <MMDid>
41390

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
 10 13  2  0
  1 15  1  0
  8 15  2  0
 10 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
 14 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
  3 24  1  0
  4 24  1  0
 11 24  1  0
  5 25  1  0
 12 25  1  0
 13 26  1  0
 24 26  1  0
 25 26  1  0
 17 27  2  0
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 19 29  1  1
 20 30  1  1
 22 31  2  0
 22 32  1  0
 17 33  1  0
 23 33  1  0
 21 34  1  0
 23 34  1  0
 25 35  1  0
 26 35  1  0
M  END
> <Source_Id>
29697

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"rac-5,6-epoxy-retinoyl-beta-D-glucuronide"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)O)C)C=CC23OC2(C)CCCC3(C)C

> <MMDid>
41391

> <Molecular_Formula>
C26H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.235935

$$$$

  SciTegic01210911002D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
 11 12  2  0
  7 13  1  0
  1 15  1  0
  8 15  2  0
 11 15  1  0
  2 16  1  0
  9 16  1  0
 14 16  2  0
  3 17  1  0
 10 17  1  0
 12 18  1  0
 17 18  2  0
 14 19  1  0
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  5 26  1  0
 13 26  1  0
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 22 30  1  1
 24 31  2  0
 24 32  1  0
 19 33  1  0
 25 33  1  0
 23 34  1  0
 25 34  1  0
M  END
> <Source_Id>
29698

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13-cis-retinoyl-beta-D-glucuronide"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)O)C)C=CC2=C(C)CCCC2(C)C

> <MMDid>
41392

> <Molecular_Formula>
C26H36O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
476.24102

$$$$

  SciTegic01210911002D

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  6  8  2  0
  9 10  2  0
 11 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 16 18  1  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 12 26  1  0
 17 26  1  0
 19 27  1  0
 19 28  2  0
 20 29  1  1
 21 30  1  1
 22 31  1  1
 24 32  2  0
 24 33  1  0
 18 34  1  0
 25 34  1  0
 23 35  1  0
 25 35  1  0
M  END
> <Source_Id>
29699

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinoate"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)C(CCC1(C)C)OC2O[C@@H]([C@H](O)[C@H](O)[C@@H]2O)C(=O)O

> <MMDid>
41393

> <Molecular_Formula>
C26H36O9

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.235935

$$$$

  SciTegic01210911002D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  7  9  2  0
 10 11  2  0
 12 14  1  0
 13 15  1  0
  1 16  1  0
  8 16  2  0
 10 16  1  0
  2 17  1  0
  9 17  1  0
 13 17  2  0
  3 18  1  0
  4 19  1  0
 11 20  1  0
 18 20  2  0
 12 21  1  0
 18 21  1  0
 22 23  1  0
 22 24  1  0
 23 25  1  0
 25 26  1  1
 24 27  1  0
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  6 28  1  0
 14 28  1  0
 20 28  1  0
 19 29  2  0
 22 30  1  1
 23 31  1  1
 24 32  1  1
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 26 34  1  0
 15 35  1  0
 19 35  1  0
 21 36  1  0
 27 36  1  0
 25 37  1  0
 27 37  1  0
M  END
> <Source_Id>
29701

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate"

> <Canonical_Smiles>
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)C(CCC1(C)C)OC2O[C@H]([C@@H](O)[C@@H](O)[C@H]2O)C(=O)O

> <MMDid>
41394

> <Molecular_Formula>
C28H40O9

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.267235

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  1
  6 10  1  0
  3 14  1  0
  6 14  1  0
  5 15  1  0
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
29702

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"fructose 3-phosphate"

> <Canonical_Smiles>
OC[C@H]1OC(O)(CO)C(OP(=O)(O)O)[C@H]1O

> <MMDid>
41395

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 15  1  1
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
29703

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sorbitol 3-phosphate"

> <Canonical_Smiles>
OC[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)CO

> <MMDid>
41396

> <Molecular_Formula>
C6H15O9P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.045372

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  6  2  0
  4  6  1  0
  2  7  2  0
  3  7  1  0
  1  8  1  0
  5  8  2  0
  2  9  1  0
  3 10  2  0
  5 11  1  0
  4 12  1  0
  9 13  2  0
 10 13  1  0
  6 14  1  0
 11 14  2  0
 15  7  1  1
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
 14 24  1  0
 15 24  1  0
 12 25  1  1
 21 26  1  0
 22 26  2  0
 23 26  2  0
 25 26  1  0
M  END
> <Source_Id>
29706

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-epigallocatechin sulfate"

> <Canonical_Smiles>
Oc1cc(O)c2O[C@@H]([C@@H](Cc2c1)OS(=O)(=O)O)c3cc(O)c(O)c(O)c3

> <MMDid>
41397

> <Molecular_Formula>
C15H14O10S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.030771

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  7  1  0
  4  7  2  0
  3  8  2  0
  5  8  1  0
  3  9  1  0
  6  9  2  0
  2 10  1  0
  4 11  1  0
 10 11  2  0
  6 12  1  0
  5 13  1  0
  8 14  1  0
 12 14  2  0
 15  7  1  1
 13 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 14 23  1  0
 15 23  1  0
 13 24  1  1
 20 25  1  0
 21 25  2  0
 22 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29707

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-epicatechin sulfate"

> <Canonical_Smiles>
Oc1cc(O)c2O[C@@H]([C@@H](Cc2c1)OS(=O)(=O)O)c3ccc(O)c(O)c3

> <MMDid>
41398

> <Molecular_Formula>
C15H14O9S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.035856

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
 10 13  2  0
 11 14  1  0
  7 18  1  0
 10 18  1  0
  9 19  1  0
 15 20  1  0
 16 20  2  0
 17 20  2  0
 19 20  1  0
M  END
> <Source_Id>
29708

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3'-sulfate"

> <Canonical_Smiles>
Oc1cc(C[C@H]2CCC(=O)O2)cc(OS(=O)(=O)O)c1O

> <MMDid>
41399

> <Molecular_Formula>
C11H12O8S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.025291

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
 11 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  1  0
  3 16  1  0
 10 17  1  0
 16 17  2  0
 11 18  1  0
 16 18  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 12 20  1  0
 17 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
M  END
> <Source_Id>
29710

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9-cis-4-oxo-13,14-dihydro-retinoate"

> <Canonical_Smiles>
CC(CC(=O)O)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C

> <MMDid>
41400

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 22 20  1  1
 21 22  1  0
 19 23  1  0
 20 24  1  0
 23 25  2  0
 21 29  1  0
 22 30  1  0
 23 30  1  0
 26 31  1  0
 27 31  1  0
 28 31  2  0
 29 31  1  0
M  END
> <Source_Id>
29711

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-lyso-2-arachidonoyl-phosphatidate"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](CO)COP(=O)(O)O

> <MMDid>
41401

> <Molecular_Formula>
C23H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.243342

$$$$

  SciTegic01210911002D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
M  END
> <Source_Id>
29712

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-trihydroxy-leukotriene-B4"

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C=CC=CC=C[C@@H](O)CC=CCCCCC(O)(O)O

> <MMDid>
41402

> <Molecular_Formula>
C20H32O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.214805

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
  7 18  1  0
 10 18  1  0
 11 19  1  0
 15 20  1  0
 16 20  2  0
 17 20  2  0
 19 20  1  0
M  END
> <Source_Id>
29713

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 4'-sulfate"

> <Canonical_Smiles>
Oc1cc(C[C@H]2CCC(=O)O2)cc(O)c1OS(=O)(=O)O

> <MMDid>
41403

> <Molecular_Formula>
C11H12O8S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.025291

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
  8 12  1  0
 10 13  2  0
  7 20  1  0
 10 20  1  0
  9 21  1  0
 11 22  1  0
 14 23  1  0
 15 23  2  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  2  0
 19 24  2  0
 22 24  1  0
M  END
> <Source_Id>
29714

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',4'-disulfate"

> <Canonical_Smiles>
Oc1cc(C[C@H]2CCC(=O)O2)cc(OS(=O)(=O)O)c1OS(=O)(=O)O

> <MMDid>
41404

> <Molecular_Formula>
C11H12O11S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.982107

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  2  0
 11 13  1  0
  7 20  1  0
 10 20  1  0
  8 21  1  0
  9 22  1  0
 14 23  1  0
 15 23  2  0
 16 23  2  0
 21 23  1  0
 17 24  1  0
 18 24  2  0
 19 24  2  0
 22 24  1  0
M  END
> <Source_Id>
29715

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',5'-disulfate"

> <Canonical_Smiles>
Oc1c(OS(=O)(=O)O)cc(C[C@H]2CCC(=O)O2)cc1OS(=O)(=O)O

> <MMDid>
41405

> <Molecular_Formula>
C11H12O11S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
383.982107

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  6  1  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  7  3  1  1
  4  8  1  0
  5  9  2  0
  2 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  2  0
  7 22  1  0
 10 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 26  2  0
 15 26  2  0
 23 26  1  0
 16 27  1  0
 17 27  2  0
 18 27  2  0
 24 27  1  0
 19 28  1  0
 20 28  2  0
 21 28  2  0
 25 28  1  0
M  END
> <Source_Id>
29716

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(-)-delta-(3',4',5'-trihydroxyphenyl)-gama-valerolactone 3',4',5'-trisulfate"

> <Canonical_Smiles>
OS(=O)(=O)Oc1cc(C[C@H]2CCC(=O)O2)cc(OS(=O)(=O)O)c1OS(=O)(=O)O

> <MMDid>
41406

> <Molecular_Formula>
C11H12O14S3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
463.938923

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  1  1
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source_Id>
29717

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17beta-estradiol sulfate"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@H]1CC[C@@H]2O

> <MMDid>
41407

> <Molecular_Formula>
C18H24O5S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.134446

$$$$

  SciTegic01210911002D

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  3  4  2  0
  5  7  1  0
  6  8  1  0
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  9 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
 10 16  1  0
 17 18  1  0
  7 19  1  0
  8 20  1  0
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 23 28  1  0
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 31 51  1  0
 35 52  1  0
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 42 58  2  0
 53 59  2  0
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 52 84  1  0
M  END
> <Source_Id>
29718

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dynorphin A 9-17"

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(=N[C@@H](CCCCN)C(=N[C@H](Cc2c[nH]c3ccccc23)C(=N[C@@H](CC(=O)O)C(=N[C@H](CC(=N)O)C(=N[C@@H](CCC(=N)O)C(=O)O)O)O)O)O)O

> <MMDid>
41408

> <Molecular_Formula>
C53H85N17O14

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
17

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1183.646193

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  3 11  1  0
  4 11  1  0
 12  5  1  1
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 10 14  1  0
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 13 22  1  1
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 19 29  1  0
 20 30  2  0
 20 31  1  0
M  END
> <Source_Id>
29719

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dynorphin B (10-13)"

> <Canonical_Smiles>
CC(C)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](N)CCCCN)C(C)C)C(=N[C@@H]([C@H](C)O)C(=O)O)O

> <MMDid>
41409

> <Molecular_Formula>
C20H39N5O6

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.290035

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
 10 11  1  0
  4 12  1  0
  5 13  1  0
  6 15  2  0
  7 15  1  0
 14 15  1  0
  8 16  1  0
 17  9  1  1
 18 10  1  1
 19 14  1  1
 11 20  1  0
 16 21  1  0
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 16 27  1  1
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 23 37  2  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  2  0
 24 43  1  0
M  END
> <Source_Id>
29720

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dynorphin B (6-9)"

> <Canonical_Smiles>
N[C@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](CCC(=N)O)C(=N[C@@H](Cc1ccccc1)C(=O)O)O)O)O

> <MMDid>
41410

> <Molecular_Formula>
C26H43N11O6

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
11

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
605.339779

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  1  0
  1 13  1  0
  4 14  2  0
 12 14  1  0
  8 15  1  0
 12 15  1  0
 16  5  1  1
  6 17  1  0
 17 13  1  1
 18  7  1  1
 16 18  1  0
 19  9  1  1
 16 19  1  0
 20  2  1  1
 10 20  1  0
 14 20  1  0
 19 20  1  0
 21  3  1  1
 11 21  1  0
 17 21  1  0
 18 21  1  0
 13 22  2  0
 15 26  1  1
 23 27  1  0
 24 27  2  0
 25 27  2  0
 26 27  1  0
M  END
> <Source_Id>
29721

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"pregnenolone sulfate"

> <Canonical_Smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
41411

> <Molecular_Formula>
C21H32O5S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
396.197046

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
29722

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nisinate"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O

> <MMDid>
41412

> <Molecular_Formula>
C24H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.27153

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  2  0
  5  8  1  0
M  END
> <Source_Id>
29723

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"acetamidopropanal"

> <Canonical_Smiles>
CC(=NCCC=O)O

> <MMDid>
41413

> <Molecular_Formula>
C5H9NO2

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
115.063329

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  1  1
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29724

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-3-hydroxy-cis-8-tetradecenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41414

> <Molecular_Formula>
C35H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.292845

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29725

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-dihomo-gama-linolenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41415

> <Molecular_Formula>
C41H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1071.355445

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  0
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
29726

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-cis-8-tetradecenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41416

> <Molecular_Formula>
C35H58N7O18P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
989.277195

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29727

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-dihomo-gama-linolenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41417

> <Molecular_Formula>
C41H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1069.339795

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22 18  1  1
 14 23  1  0
 13 24  1  0
 22 27  1  0
 26 27  1  0
 25 29  2  0
 25 30  1  0
 28 31  1  0
 26 32  1  0
  2 33  1  0
  3 33  1  0
 19 33  1  0
 28 33  1  0
 29 34  1  0
 16 35  1  0
 23 35  2  0
 15 36  1  0
 31 36  2  0
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 29 37  1  0
 20 38  1  0
 30 38  2  0
 21 39  2  0
 25 39  1  0
 21 40  1  0
 30 40  1  0
 32 40  1  1
 23 41  1  0
 24 42  2  0
 26 43  1  1
 28 44  1  0
 31 45  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 32 55  1  0
 27 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 17 61  1  0
 24 61  1  0
M  END
> <Source_Id>
29728

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-6-dodecenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41418

> <Molecular_Formula>
C33H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
947.26663

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29729

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-trans-cis,cis,cis,cis-4,8,11,14-eicosapentaenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCC=CC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41419

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  1 16  1  0
  2 16  1  0
  6 16  1  0
  3 17  1  0
  7 18  1  0
 17 18  1  0
 19 12  1  1
  8 20  1  0
 19 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
 17 29  1  0
  4 30  1  0
  5 30  1  0
 13 30  1  0
 24 30  1  0
 25 31  1  0
 10 32  1  0
 20 32  2  0
  9 33  1  0
 27 33  2  0
 14 34  2  0
 25 34  1  0
 14 35  1  0
 26 35  2  0
 15 36  1  0
 21 36  1  0
 15 37  1  0
 26 37  1  0
 28 37  1  1
 18 38  2  0
 20 39  1  0
 22 40  1  1
 24 41  1  0
 27 42  1  0
 29 43  2  0
 12 51  1  0
 13 52  1  0
 19 53  1  0
 28 53  1  0
 23 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 11 59  1  0
 29 59  1  0
M  RAD  1  15   1
M  END
> <Source_Id>
29730

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-(2S)-methylisocapryloyl-CoA"

> <Canonical_Smiles>
CC(C)CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23

> <MMDid>
41420

> <Molecular_Formula>
C30H50N7O18P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
921.214595

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 17  1  0
  2 17  1  0
  7 17  1  0
 18  3  1  1
  8 18  1  0
 19 13  1  1
  9 20  1  0
 19 23  1  0
 22 23  1  0
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 21 26  1  0
 24 27  1  0
 22 28  1  0
 18 29  1  0
  4 30  1  0
  5 30  1  0
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 24 30  1  0
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 16 36  2  0
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 26 37  1  0
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 20 38  1  0
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 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 12 58  1  0
 29 58  1  0
M  END
> <Source_Id>
29731

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2(R),6-dimethyl-heptanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41421

> <Molecular_Formula>
C30H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
907.23533

$$$$

  SciTegic01210911002D

 58 60  0  0  0  0            999 V2000
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 11 12  1  0
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  2 17  1  0
  7 17  1  0
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  8 18  2  0
 19 13  1  1
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 22 23  1  0
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  5 30  1  0
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 15 35  1  0
 26 35  2  0
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 29 42  2  0
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 28 52  1  0
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 44 55  1  0
 45 55  2  0
 53 55  1  0
 46 56  1  0
 47 56  2  0
 50 56  1  0
 54 56  1  0
 48 57  1  0
 49 57  2  0
 51 57  1  0
 54 57  1  0
 12 58  1  0
 29 58  1  0
M  END
> <Source_Id>
29732

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,6-dimethyl-trans-2-heptenoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC=C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41422

> <Molecular_Formula>
C30H50N7O17P3S

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
905.21968

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
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  8  9  1  0
 10 11  1  0
  1 16  1  0
  2 16  1  0
  6 16  1  0
 17  3  1  1
  7 18  1  0
 17 18  1  0
 19 12  1  1
  8 20  1  0
 19 23  1  0
 22 23  1  0
 21 25  2  0
 21 26  1  0
 24 27  1  0
 22 28  1  0
 17 29  1  0
  4 30  1  0
  5 30  1  0
 13 30  1  0
 24 30  1  0
 25 31  1  0
 10 32  1  0
 20 32  2  0
  9 33  1  0
 27 33  2  0
 14 34  2  0
 25 34  1  0
 14 35  1  0
 26 35  2  0
 15 36  2  0
 21 36  1  0
 15 37  1  0
 26 37  1  0
 28 37  1  1
 18 38  1  1
 20 39  1  0
 22 40  1  1
 24 41  1  0
 27 42  1  0
 29 43  2  0
 12 51  1  0
 13 52  1  0
 19 53  1  0
 28 53  1  0
 23 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 11 59  1  0
 29 59  1  0
M  END
> <Source_Id>
29733

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-2(S),6-dimethyl-heptanoyl-CoA"

> <Canonical_Smiles>
CC(C)CC[C@H](O)[C@@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41423

> <Molecular_Formula>
C30H52N7O18P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
923.230245

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 13 20  1  0
 19 20  1  0
 21 14  1  1
  9 22  1  0
 13 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 15 32  1  0
 27 32  1  0
 28 33  1  0
 11 34  1  0
 22 34  2  0
 10 35  1  0
 30 35  2  0
 16 36  2  0
 28 36  1  0
 16 37  1  0
 29 37  2  0
 17 38  2  0
 24 38  1  0
 17 39  1  0
 29 39  1  0
 31 39  1  1
 20 40  1  1
 22 41  1  0
 23 42  2  0
 25 43  1  1
 27 44  1  0
 30 45  1  0
 14 53  1  0
 15 54  1  0
 21 55  1  0
 31 55  1  0
 26 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 12 61  1  0
 23 61  1  0
M  END
> <Source_Id>
29734

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-4(R),8-dimethyl-nonanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41424

> <Molecular_Formula>
C32H56N7O18P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
951.261545

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 15  1  0
 14 15  1  0
 16 10  1  1
  5 17  1  0
  9 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  7 29  1  0
 17 29  2  0
  6 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  1  1
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  0
 25 40  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  8 56  1  0
 18 56  1  0
M  END
> <Source_Id>
29735

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-4-methyl-pentanoyl-CoA"

> <Canonical_Smiles>
CC(C)[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41425

> <Molecular_Formula>
C27H46N7O18P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
881.183295

$$$$

  SciTegic01210911002D

 61 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
  1 18  1  0
  2 18  1  0
  7 18  1  0
 19  3  1  1
  8 19  1  0
 13 20  1  0
 19 20  1  0
 21 14  1  1
  9 22  1  0
 13 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 15 32  1  0
 27 32  1  0
 28 33  1  0
 11 34  1  0
 22 34  2  0
 10 35  1  0
 30 35  2  0
 16 36  2  0
 28 36  1  0
 16 37  1  0
 29 37  2  0
 17 38  2  0
 24 38  1  0
 17 39  1  0
 29 39  1  0
 31 39  1  1
 20 40  2  0
 22 41  1  0
 23 42  2  0
 25 43  1  1
 27 44  1  0
 30 45  1  0
 14 53  1  0
 15 54  1  0
 21 55  1  0
 31 55  1  0
 26 56  1  1
 46 58  1  0
 47 58  1  0
 48 58  2  0
 56 58  1  0
 49 59  1  0
 50 59  2  0
 53 59  1  0
 57 59  1  0
 51 60  1  0
 52 60  2  0
 54 60  1  0
 57 60  1  0
 12 61  1  0
 23 61  1  0
M  END
> <Source_Id>
29736

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-4(R),8-dimethyl-nonanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)C(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41426

> <Molecular_Formula>
C32H54N7O18P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
949.245895

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  1 14  1  0
  2 14  1  0
  9 15  1  0
 14 15  1  0
 16 10  1  1
  5 17  1  0
  9 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 11 27  1  0
 22 27  1  0
 23 28  1  0
  7 29  1  0
 17 29  2  0
  6 30  1  0
 25 30  2  0
 12 31  2  0
 23 31  1  0
 12 32  1  0
 24 32  2  0
 13 33  2  0
 19 33  1  0
 13 34  1  0
 24 34  1  0
 26 34  1  1
 15 35  2  0
 17 36  1  0
 18 37  2  0
 20 38  1  1
 22 39  1  0
 25 40  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 26 50  1  0
 21 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  8 56  1  0
 18 56  1  0
M  END
> <Source_Id>
29737

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-4-methyl-pentanoyl-CoA"

> <Canonical_Smiles>
CC(C)C(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41427

> <Molecular_Formula>
C27H44N7O18P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.167645

$$$$

  SciTegic01210911002D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  1  0
 11 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
 20  3  1  1
  8 20  1  0
  9 20  1  0
 21 15  1  1
 11 22  1  0
 10 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 16 32  1  0
 27 32  1  0
 28 33  1  0
 13 34  1  0
 22 34  2  0
 12 35  1  0
 30 35  2  0
 17 36  2  0
 28 36  1  0
 17 37  1  0
 29 37  2  0
 18 38  2  0
 24 38  1  0
 18 39  1  0
 29 39  1  0
 31 39  1  1
 22 40  1  0
 23 41  2  0
 25 42  1  1
 27 43  1  0
 30 44  1  0
 15 52  1  0
 16 53  1  0
 21 54  1  0
 31 54  1  0
 26 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 14 60  1  0
 23 60  1  0
M  END
> <Source_Id>
29738

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4(R),8-dimethyl-nonanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@@H](C)CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41428

> <Molecular_Formula>
C32H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.26663

$$$$

  SciTegic01210911002D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  1  0
  6  8  1  0
  9 10  2  0
 11 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
 20  3  1  1
  8 20  1  0
  9 20  1  0
 21 15  1  1
 11 22  1  0
 10 23  1  0
 21 26  1  0
 25 26  1  0
 24 28  2  0
 24 29  1  0
 27 30  1  0
 25 31  1  0
  4 32  1  0
  5 32  1  0
 16 32  1  0
 27 32  1  0
 28 33  1  0
 13 34  1  0
 22 34  2  0
 12 35  1  0
 30 35  2  0
 17 36  2  0
 28 36  1  0
 17 37  1  0
 29 37  2  0
 18 38  2  0
 24 38  1  0
 18 39  1  0
 29 39  1  0
 31 39  1  1
 22 40  1  0
 23 41  2  0
 25 42  1  1
 27 43  1  0
 30 44  1  0
 15 52  1  0
 16 53  1  0
 21 54  1  0
 31 54  1  0
 26 55  1  1
 45 57  1  0
 46 57  1  0
 47 57  2  0
 55 57  1  0
 48 58  1  0
 49 58  2  0
 52 58  1  0
 56 58  1  0
 50 59  1  0
 51 59  2  0
 53 59  1  0
 56 59  1  0
 14 60  1  0
 23 60  1  0
M  END
> <Source_Id>
29739

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4(R),8-dimethyl-trans-2-nonenoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)C=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41429

> <Molecular_Formula>
C32H54N7O17P3S

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
933.25098

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  7  8  1  0
  9 10  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
 16 11  1  1
  7 17  1  0
  6 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  9 29  1  0
 17 29  2  0
  8 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  0
 25 39  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 10 55  1  0
 18 55  1  0
M  END
> <Source_Id>
29740

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-methyl-trans-2-pentenoyl-CoA"

> <Canonical_Smiles>
CC(C)C=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41430

> <Molecular_Formula>
C27H44N7O17P3S

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
863.17273

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
 16 11  1  1
  7 17  1  0
  6 18  1  0
 16 21  1  0
 20 21  1  0
 19 23  2  0
 19 24  1  0
 22 25  1  0
 20 26  1  0
  3 27  1  0
  4 27  1  0
 12 27  1  0
 22 27  1  0
 23 28  1  0
  9 29  1  0
 17 29  2  0
  8 30  1  0
 25 30  2  0
 13 31  2  0
 23 31  1  0
 13 32  1  0
 24 32  2  0
 14 33  2  0
 19 33  1  0
 14 34  1  0
 24 34  1  0
 26 34  1  1
 17 35  1  0
 18 36  2  0
 20 37  1  1
 22 38  1  0
 25 39  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 26 49  1  0
 21 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
 10 55  1  0
 18 55  1  0
M  END
> <Source_Id>
29741

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-methyl-pentanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41431

> <Molecular_Formula>
C27H46N7O17P3S

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
865.18838

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29742

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"alpha-linolenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41432

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29743

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41433

> <Molecular_Formula>
C41H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1069.339795

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29744

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41434

> <Molecular_Formula>
C41H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1067.324145

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29745

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"eicosa-2E,8Z,11Z,14Z,17Z-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41435

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
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 55 66  1  0
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 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29746

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"eicosa-5,8,11,14,17-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41436

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
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  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  1  0
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 17 18  1  0
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 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
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 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29747

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41437

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
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  8  9  2  0
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 10 11  1  0
 11 12  2  0
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 13 14  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 22 23  1  0
 28 24  1  1
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 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
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 56 65  2  0
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 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29748

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"stearidonoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41438

> <Molecular_Formula>
C39H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1025.31358

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29749

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-trans-9,12,15,18,21-all-cis-tetracosahexaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41439

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29750

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41440

> <Molecular_Formula>
C43H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1095.355445

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
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 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
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 43 58  1  0
 29 66  1  0
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 63 72  2  0
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 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29751

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41441

> <Molecular_Formula>
C45H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1123.386745

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
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 32 66  1  0
 42 66  1  0
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 57 69  1  0
 58 69  1  0
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 67 69  1  0
 60 70  1  0
 61 70  2  0
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 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29752

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41442

> <Molecular_Formula>
C43H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1093.339795

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 20 21  1  0
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 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
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 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
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 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
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 31 50  1  0
 42 50  2  0
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 37 51  1  0
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 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29753

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-all-cis-6,9,12,15,18-tetracosapentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41443

> <Molecular_Formula>
C45H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1121.371095

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
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 32 28  1  1
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 36 37  1  0
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 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
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 40 50  1  0
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 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29754

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-trans-7,10,13,16,19-all-cis-docosahexaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41444

> <Molecular_Formula>
C43H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.34488

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
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M  END
> <Source_Id>
29755

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41445

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29756

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41446

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
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M  END
> <Source_Id>
29757

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41447

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
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 59 71  1  0
 60 71  1  0
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 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29758

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-hydroxy-tetracosa-6,9,12,15,18,21-all-cis-hexaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41448

> <Molecular_Formula>
C45H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1121.371095

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
 41 49  1  0
 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  2  0
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 44 68  1  0
 39 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29759

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41449

> <Molecular_Formula>
C45H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1119.355445

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
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  1  4  1  0
  4  5  1  0
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 34 71  1  0
M  END
> <Source_Id>
29760

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"docosa-4,7,10,13,16,19-all-cis-hexaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41450

> <Molecular_Formula>
C43H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.34488

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
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  4  5  1  0
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 10 11  1  0
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M  END
> <Source_Id>
29761

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41451

> <Molecular_Formula>
C45H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1103.36053

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
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  4  5  1  0
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  6  7  1  0
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 34 71  1  0
M  END
> <Source_Id>
29762

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"adrenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41452

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29763

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-trans-9,12,15,18-all-cis-tetracosapentaenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41453

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210911002D

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 34 72  1  0
M  END
> <Source_Id>
29764

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41454

> <Molecular_Formula>
C43H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1097.371095

$$$$

  SciTegic01210911002D

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  6  7  1  0
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 40 43  1  0
 38 44  1  0
  2 45  1  0
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 30 45  1  0
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 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29765

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-tetracosa-6,9,12,15,18-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41455

> <Molecular_Formula>
C45H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1123.386745

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  1  0
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 20 21  1  0
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 26 31  1  0
 32 27  1  1
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 36 37  1  0
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 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
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 41 46  2  0
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 40 48  2  0
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 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
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 41 56  1  0
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 60 70  1  0
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 68 70  1  0
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 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29766

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-docosa-7,10,13,16-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41456

> <Molecular_Formula>
C43H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1095.355445

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 38 44  1  0
  2 45  1  0
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 70 72  1  0
 64 73  1  0
 65 73  2  0
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 70 73  1  0
 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29767

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41457

> <Molecular_Formula>
C45H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1123.386745

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
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 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
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 31 45  1  0
 40 45  1  0
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 28 47  1  0
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 68 70  1  0
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 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29768

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosa-6,9,12,15,18-all-cis-pentaenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41458

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  1  0
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 37 42  1  0
 40 43  1  0
 38 44  1  0
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 31 45  1  0
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 41 46  1  0
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 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29769

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosa-9,12,15,18-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41459

> <Molecular_Formula>
C45H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.40748

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 P   0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  1  0
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 28 29  1  0
 34 30  1  1
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 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
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 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
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 42 50  2  0
 33 51  2  0
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 43 57  1  0
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 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29770

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-all-cis-6,9,12,15,18-tetracosahexaenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41460

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
29771

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6,9,12,15,18-all-cis-tetracosapentaenoate"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O

> <MMDid>
41461

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29772

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3S)-hydroxy-eicosa-cis,cis-11,14-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41462

> <Molecular_Formula>
C41H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1073.371095

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  2  0
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29773

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxoeicosa-cis,cis-11,14-dienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41463

> <Molecular_Formula>
C41H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1071.355445

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29774

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis,cis-2,11,14-eicosatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41464

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.36053

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29775

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis,cis-11,14-eicosadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41465

> <Molecular_Formula>
C41H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.37618

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29776

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-10,13,16-all-cis-docosatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41466

> <Molecular_Formula>
C43H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1099.386745

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29777

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-docosa-cis,cis,cis-10,13,16-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41467

> <Molecular_Formula>
C43H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1097.371095

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29778

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis,cis,cis-2,10,13,16-docosatetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41468

> <Molecular_Formula>
C43H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1081.37618

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29779

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis,cis,cis-10,13,16-docosatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41469

> <Molecular_Formula>
C43H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.39183

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29780

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-docosa-10,13,16,19-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41470

> <Molecular_Formula>
C43H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1097.371095

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 38 44  1  0
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 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41471

> <Molecular_Formula>
C45H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1125.402395

$$$$

  SciTegic01210911002D

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 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29782

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-docosa-10,13,16,19-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41472

> <Molecular_Formula>
C43H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1095.355445

$$$$

  SciTegic01210911002D

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 36 74  1  0
M  END
> <Source_Id>
29783

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41473

> <Molecular_Formula>
C45H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1123.386745

$$$$

  SciTegic01210911002D

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 36 42  1  0
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 34 71  1  0
M  END
> <Source_Id>
29784

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis,cis,cis,cis-2,10,13,16,19-docosapentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41474

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
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 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29785

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis,cis,cis,cis-2,12,15,18,21-tetracosapentaenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41475

> <Molecular_Formula>
C45H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1107.39183

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29786

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"all-cis-10,13,16,19-docosatetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41476

> <Molecular_Formula>
C43H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1081.37618

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29787

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"all-cis-12,15,18,21-tetracosatetraenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41477

> <Molecular_Formula>
C45H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.40748

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 13 14  1  0
 12 15  2  0
 16  9  1  1
 12 16  1  0
 10 17  1  0
 13 17  1  0
 14 18  2  0
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29789

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"delta12-Prostaglandin J2"

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1[C@@H](CC=CCCCC(=O)O)C=CC1=O

> <MMDid>
41478

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 17  1  0
 12 17  1  0
 18 10  1  1
 19 13  1  1
 18 19  1  0
 16 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 11 22  1  0
 14 23  1  0
 22 23  2  0
 15 24  1  0
 17 25  1  1
 20 26  2  0
 21 27  1  1
 22 28  1  0
M  END
> <Source_Id>
29790

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prostaglandin E2 ethanolamide"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CC=CCCCC(=NCCO)O

> <MMDid>
41479

> <Molecular_Formula>
C22H37NO5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
395.267174

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  5  1  0
  3  5  2  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  1  0
  2  9  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
M  END
> <Source_Id>
29792

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dopaminochrome"

> <Canonical_Smiles>
O=C1CC2=NCCC2=CC1=O

> <MMDid>
41480

> <Molecular_Formula>
C8H7NO2

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.047679

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  8 14  1  0
  9 16  1  0
 15 17  1  0
 19  1  1  1
 10 19  1  0
 12 19  1  0
 20  2  1  1
 11 20  1  0
 13 20  1  0
  3 21  1  0
 14 21  1  0
  4 22  1  0
  5 23  1  0
 22 23  2  0
 15 24  1  0
 18 24  1  0
 18 25  2  0
 22 25  1  0
 23 26  1  0
 24 26  2  0
 21 27  1  0
  6 28  1  0
 16 28  1  0
 17 28  1  0
 25 29  1  0
 27 30  2  0
 27 31  1  0
 26 32  1  0
 28 32  1  0
M  END
> <Source_Id>
29793

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13'-carboxy-gama-tocopherol"

> <Canonical_Smiles>
C[C@H](CCC[C@H](C)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)CCCC(C)C(=O)O

> <MMDid>
41481

> <Molecular_Formula>
C28H46O4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.33961

$$$$

  SciTegic01210911002D

 33 32  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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  8  9  1  0
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 23 33  1  0
M  END
> <Source_Id>
29794

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-leukotriene E4"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N=C(C)O)C(=O)O)[C@H](O)CCCC(=O)O

> <MMDid>
41482

> <Molecular_Formula>
C25H39NO6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.24981

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  2  5  1  0
  3  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
M  END
> <Source_Id>
29795

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"isovalerylglycine"

> <Canonical_Smiles>
CC(C)CC(=NCC(=O)O)O

> <MMDid>
41483

> <Molecular_Formula>
C7H13NO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

> <Tc_Count>
0

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0

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0

> <Pd_Count>
0

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0

> <Cd_Count>
0

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0

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0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
159.089544

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
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  8 11  1  0
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 10 14  1  0
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 17 20  1  0
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 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29799

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-12-epi-leukotriene B4"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41484

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

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0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

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0

> <Ar_Count>
0

> <K_Count>
0

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0

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0

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0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  6 10  1  0
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 11 15  1  0
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 10 17  1  0
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 18 22  1  1
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 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29800

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-OH-10,11-dihydro-leukotriene B4"

> <Canonical_Smiles>
OCCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41485

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

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0

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0

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0

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0

> <Al_Count>
0

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0

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0

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0

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0

> <Ar_Count>
0

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0

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0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

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0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

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0

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0

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0

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0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

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0

> <Lu_Count>
0

> <Hf_Count>
0

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0

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0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
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 13 18  1  0
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 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29801

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-leukotriene B4"

> <Canonical_Smiles>
CCCCCC=CCC(=O)C=CC=CC=C[C@@H](O)CCCC(=O)O

> <MMDid>
41486

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 17 18  1  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 23 20  1  1
 14 24  1  0
 25 15  1  1
 24 25  1  0
 18 26  1  0
 16 27  1  0
 19 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 19 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 21 34  1  1
 24 35  1  1
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 20 44  1  0
 25 44  1  0
M  END
> <Source_Id>
29802

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-12R-hydroxy-leukotriene C4"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CC=CC=C[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
41487

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 12 18  1  0
 13 18  1  0
 17 19  1  0
 14 20  1  0
 21 15  1  1
 20 21  1  0
 16 22  1  0
 19 23  1  0
 19 24  1  1
 18 25  1  1
 20 26  1  1
 22 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 17 31  1  0
 21 31  1  0
M  END
> <Source_Id>
29804

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-12R-hydroxy-leukotriene E4"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
41488

> <Molecular_Formula>
C23H39NO6S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.24981

$$$$

  SciTegic01210911002D

 78 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
  8 27  2  0
  9 27  1  0
 20 27  1  0
 12 28  2  0
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 21 28  1  0
 22 29  1  0
 25 29  2  0
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 10 31  2  0
 29 31  1  0
 23 32  1  0
 11 33  2  0
 31 33  1  0
 34 16  1  1
 35 17  1  1
 36 20  1  1
 21 37  1  0
 38 22  1  1
 39 24  1  1
 26 40  1  0
 23 41  1  0
 24 42  1  0
 36 43  1  0
 32 44  1  0
 34 45  1  0
 35 46  1  0
 37 47  1  0
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 43 51  2  0
 25 52  1  0
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 48 56  2  0
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 44 58  2  0
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 44 66  1  0
 45 67  1  0
 46 68  1  0
 47 69  1  0
 48 70  1  0
 49 71  1  0
 30 75  1  0
  1 76  1  0
 18 76  1  0
  2 77  1  0
 19 77  1  0
 72 78  1  0
 73 78  2  0
 74 78  2  0
 75 78  1  0
M  END
> <Source_Id>
29805

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cholecystokinin-8 sulfate"

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@@H](CCSC)N=C(O)C(Cc3ccc(OS(=O)(=O)O)cc3)N=C(O)[C@H](N)CC(=O)O)C(=N[C@H](CC(=O)O)C(=N[C@@H](Cc4ccccc4)C(=N)O)O)O

> <MMDid>
41489

> <Molecular_Formula>
C49H62N10O16S3

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
10

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1142.350743

$$$$

  SciTegic01210911002D

 31 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  9  1  0
  5  9  2  0
  6  9  1  0
  1 10  1  0
 11  8  1  1
  5 12  1  0
  6 13  2  0
  2 14  1  0
  7 15  1  0
 12 16  2  0
 13 16  1  0
 11 17  1  0
 10 18  1  0
  4 19  1  0
 10 20  1  1
  7 21  1  0
 17 21  2  0
 11 22  1  0
 14 22  2  0
 12 23  1  0
 14 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  2  0
 18 30  1  0
  8 31  1  0
 13 31  1  0
M  END
> <Source_Id>
29807

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-S-glutathionyl-dopamine"

> <Canonical_Smiles>
NCCc1cc(O)c(O)c(SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)c1

> <MMDid>
41490

> <Molecular_Formula>
C18H26N4O8S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.147137

$$$$

  SciTegic01210911002D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  8  1  0
  4  8  2  0
  5  8  1  0
  1  9  1  0
  3 10  1  0
 11  7  1  1
  4 12  1  0
  5 13  2  0
  2 14  1  0
  6 15  1  0
 12 16  2  0
 13 16  1  0
 11 17  1  0
  9 18  1  0
 10 19  1  0
  9 20  1  1
 10 21  1  1
  6 22  1  0
 17 22  2  0
 11 23  1  0
 14 23  2  0
 12 24  1  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
  7 34  1  0
 13 34  1  0
M  END
> <Source_Id>
29808

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-S-glutathionyl-L-DOPA"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1cc(C[C@H](N)C(=O)O)cc(O)c1O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41491

> <Molecular_Formula>
C19H26N4O10S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.136967

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
M  END
> <Source_Id>
29809

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-methylglutaconic acid"

> <Canonical_Smiles>
CC(=CCC(=O)O)C(=O)O

> <MMDid>
41492

> <Molecular_Formula>
C6H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.04226

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  1  5  1  0
  2  6  1  0
  7  4  1  1
  6  8  1  0
  7  9  1  0
  6 10  1  1
  5 11  2  0
  7 11  1  0
  5 12  1  0
  8 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
  3 17  1  0
  4 17  1  0
M  END
> <Source_Id>
29811

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-L-cystathionine"

> <Canonical_Smiles>
CC(=N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O)O

> <MMDid>
41493

> <Molecular_Formula>
C9H16N2O5S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.077994

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  1  0
 11 12  2  0
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 15 16  1  0
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 20 21  2  0
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 24 25  1  0
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 30 35  1  0
 34 35  1  0
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 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
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 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29812

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-cis,cis,cis-8,11,14-eicosatetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41494

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29813

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-3-cis-5,8,11,14-eicosapentaenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CC=CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41495

> <Molecular_Formula>
C41H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1051.32923

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29814

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-3-cis-8,11,14-eicosatetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCC=CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41496

> <Molecular_Formula>
C41H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1053.34488

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29815

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3E,5Z,8Z)-tetradecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41497

> <Molecular_Formula>
C35H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.26663

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29816

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-cis,cis-4,8-tetradecatrienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCC=CC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41498

> <Molecular_Formula>
C35H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
971.26663

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29817

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-3-cis-8-tetradecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCCC=CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41499

> <Molecular_Formula>
C35H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.28228

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 18 19  1  0
 24 20  1  1
 16 25  1  0
 15 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 21 35  1  0
 30 35  1  0
 31 36  1  0
 18 37  1  0
 25 37  2  0
 17 38  1  0
 33 38  2  0
 22 39  2  0
 31 39  1  0
 22 40  1  0
 32 40  2  0
 23 41  2  0
 27 41  1  0
 23 42  1  0
 32 42  1  0
 34 42  1  1
 25 43  1  0
 26 44  2  0
 28 45  1  1
 30 46  1  0
 33 47  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 34 57  1  0
 29 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 19 63  1  0
 26 63  1  0
M  END
> <Source_Id>
29818

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-2-cis-8-tetradecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41500

> <Molecular_Formula>
C35H58N7O17P3S

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
973.28228

$$$$

  SciTegic01210911002D

 59 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
 20 16  1  1
 12 21  1  0
 11 22  1  0
 20 25  1  0
 24 25  1  0
 23 27  2  0
 23 28  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
  3 31  1  0
 17 31  1  0
 26 31  1  0
 27 32  1  0
 14 33  1  0
 21 33  2  0
 13 34  1  0
 29 34  2  0
 18 35  2  0
 27 35  1  0
 18 36  1  0
 28 36  2  0
 19 37  2  0
 23 37  1  0
 19 38  1  0
 28 38  1  0
 30 38  1  1
 21 39  1  0
 22 40  2  0
 24 41  1  1
 26 42  1  0
 29 43  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 30 53  1  0
 25 54  1  1
 44 56  1  0
 45 56  1  0
 46 56  2  0
 54 56  1  0
 47 57  1  0
 48 57  2  0
 51 57  1  0
 55 57  1  0
 49 58  1  0
 50 58  2  0
 52 58  1  0
 55 58  1  0
 15 59  1  0
 22 59  1  0
M  END
> <Source_Id>
29819

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-3-decenoyl-CoA"

> <Canonical_Smiles>
CCCCCCC=CCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41501

> <Molecular_Formula>
C31H52N7O17P3S

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
919.23533

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 26  1  0
  2 26  1  0
 11 26  1  0
 27  3  1  1
 12 27  1  0
 13 27  1  0
 28  4  1  1
 14 28  1  0
 15 28  1  0
 29  5  1  1
 16 29  1  0
 21 29  1  0
 30 22  1  1
 17 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  6 41  1  0
  7 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 31 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
 37 45  1  0
 24 46  1  0
 38 46  2  0
 25 47  2  0
 33 47  1  0
 25 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 22 61  1  0
 23 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 20 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29820

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-phytanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41502

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
 26  3  1  1
 12 26  1  0
 13 26  1  0
 27  4  1  1
 14 27  1  0
 15 27  1  0
 28  5  1  1
 16 28  1  0
 29 21  1  1
 17 30  1  0
 28 32  1  0
 29 34  1  0
 33 34  1  0
 31 36  2  0
 31 37  1  0
 35 38  1  0
 33 39  1  0
 32 40  1  0
  6 41  1  0
  7 41  1  0
 22 41  1  0
 35 41  1  0
 36 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 38 44  2  0
 23 45  2  0
 36 45  1  0
 23 46  1  0
 37 46  2  0
 24 47  2  0
 31 47  1  0
 24 48  1  0
 37 48  1  0
 39 48  1  1
 30 49  1  0
 32 50  1  0
 33 51  1  1
 35 52  1  0
 38 53  1  0
 40 54  2  0
 21 62  1  0
 22 63  1  0
 29 64  1  0
 39 64  1  0
 34 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 20 70  1  0
 40 70  1  0
M  END
> <Source_Id>
29821

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-2-hydroxyphytanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(O)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41503

> <Molecular_Formula>
C41H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.402395

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
  1 25  1  0
  2 25  1  0
 11 25  1  0
 26  3  1  1
 12 26  1  0
 13 26  1  0
 27  4  1  1
 14 27  1  0
 15 27  1  0
 28  5  1  1
 16 28  1  0
 29 21  1  1
 17 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 28 39  1  0
  6 40  1  0
  7 40  1  0
 22 40  1  0
 34 40  1  0
 35 41  1  0
 19 42  1  0
 30 42  2  0
 18 43  1  0
 37 43  2  0
 23 44  2  0
 35 44  1  0
 23 45  1  0
 36 45  2  0
 24 46  2  0
 31 46  1  0
 24 47  1  0
 36 47  1  0
 38 47  1  1
 30 48  1  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 39 52  2  0
 21 60  1  0
 22 61  1  0
 29 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 20 68  1  0
 39 68  1  0
M  END
> <Source_Id>
29822

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2S)-pristanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41504

> <Molecular_Formula>
C40H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.39183

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
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 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29823

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-20-hydroxy-leukotriene B4"

> <Canonical_Smiles>
OCCCCCC=CCC(=O)C=CC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41505

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

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  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
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 10 14  1  0
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 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29824

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-20-dihydroxy-leukotriene B4"

> <Canonical_Smiles>
OC(O)CCCCC=CCC(=O)C=CC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41506

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
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 10 14  1  0
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 18 22  1  1
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 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
M  END
> <Source_Id>
29825

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-20-trihydroxy-leukotriene B4"

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C=CC=CC=CC(=O)CC=CCCCCC(O)(O)O

> <MMDid>
41507

> <Molecular_Formula>
C20H30O7

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.199155

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29826

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-11-cis-eicosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41508

> <Molecular_Formula>
C41H70N7O18P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1073.371095

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 19 29  1  0
 24 29  1  0
 30 25  1  1
 20 31  1  0
 24 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 26 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 27 45  2  0
 37 45  1  0
 27 46  1  0
 38 46  2  0
 28 47  2  0
 33 47  1  0
 28 48  1  0
 38 48  1  0
 40 48  1  1
 29 49  1  1
 31 50  1  0
 32 51  2  0
 34 52  1  1
 36 53  1  0
 39 54  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 40 64  1  0
 35 65  1  1
 55 67  1  0
 56 67  1  0
 57 67  2  0
 65 67  1  0
 58 68  1  0
 59 68  2  0
 62 68  1  0
 66 68  1  0
 60 69  1  0
 61 69  2  0
 63 69  1  0
 66 69  1  0
 23 70  1  0
 32 70  1  0
M  END
> <Source_Id>
29827

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-11-cis-eicosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41509

> <Molecular_Formula>
C41H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1075.386745

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29828

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-2,11-eicosadienoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41510

> <Molecular_Formula>
C41H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.37618

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
29829

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-cis-eicosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41511

> <Molecular_Formula>
C41H72N7O17P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.39183

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  2  0
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29830

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-13cis-docosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41512

> <Molecular_Formula>
C43H74N7O18P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1101.402395

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 21 31  1  0
 26 31  1  0
 32 27  1  1
 22 33  1  0
 26 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 28 43  1  0
 38 43  1  0
 39 44  1  0
 24 45  1  0
 33 45  2  0
 23 46  1  0
 41 46  2  0
 29 47  2  0
 39 47  1  0
 29 48  1  0
 40 48  2  0
 30 49  2  0
 35 49  1  0
 30 50  1  0
 40 50  1  0
 42 50  1  1
 31 51  1  1
 33 52  1  0
 34 53  2  0
 36 54  1  1
 38 55  1  0
 41 56  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 42 66  1  0
 37 67  1  1
 57 69  1  0
 58 69  1  0
 59 69  2  0
 67 69  1  0
 60 70  1  0
 61 70  2  0
 64 70  1  0
 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 25 72  1  0
 34 72  1  0
M  END
> <Source_Id>
29831

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-13cis-docosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41513

> <Molecular_Formula>
C43H76N7O18P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1103.418045

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29832

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-2,13-docosadienoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41514

> <Molecular_Formula>
C43H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1085.40748

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  0
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
29833

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-13-docosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41515

> <Molecular_Formula>
C43H76N7O17P3S

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1087.42313

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 10 11  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
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 28 33  1  0
 34 29  1  1
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 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
 26 47  1  0
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 25 48  1  0
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 31 50  1  0
 42 50  2  0
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 64 73  1  0
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 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29834

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-cis-15-tetracosaenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41516

> <Molecular_Formula>
C45H78N7O18P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1129.433695

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 23 33  1  0
 28 33  1  0
 34 29  1  1
 24 35  1  0
 28 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 30 45  1  0
 40 45  1  0
 41 46  1  0
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 35 47  2  0
 25 48  1  0
 43 48  2  0
 31 49  2  0
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 31 50  1  0
 42 50  2  0
 32 51  2  0
 37 51  1  0
 32 52  1  0
 42 52  1  0
 44 52  1  1
 33 53  1  1
 35 54  1  0
 36 55  2  0
 38 56  1  1
 40 57  1  0
 43 58  1  0
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 27 74  1  0
 36 74  1  0
M  END
> <Source_Id>
29835

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-cis-15-tetracosaenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41517

> <Molecular_Formula>
C45H80N7O18P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1131.449345

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29836

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-2,15-tetracosadienoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41518

> <Molecular_Formula>
C45H78N7O17P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1113.43878

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
29837

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cis-15-tetracosenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41519

> <Molecular_Formula>
C45H80N7O17P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1115.45443

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29838

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-cis-9-octadecenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41520

> <Molecular_Formula>
C39H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1045.339795

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  1  1
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
 60 66  1  0
 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
29839

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S)-hydroxy-cis-9-octadecenoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41521

> <Molecular_Formula>
C39H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.355445

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
29840

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans,cis-2,9-octadecadienoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41522

> <Molecular_Formula>
C39H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.34488

$$$$

  SciTegic01210911002D

 79 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 14  1  0
 13 15  1  0
 16 17  1  0
 25  1  1  1
  8 25  1  0
 26  2  1  1
  9 26  1  0
 27 18  1  1
 19 27  1  0
 12 28  1  0
 18 28  1  0
 29 10  1  1
 25 29  1  0
 30 11  1  1
 31 20  1  1
 19 32  1  0
 33 21  1  1
 20 34  1  0
 13 35  1  0
 36 30  1  1
 31 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 26 45  1  0
  3 46  1  0
  4 46  1  0
 22 46  1  0
 40 46  1  0
  5 47  1  0
 14 47  1  0
 27 47  1  0
 31 47  1  0
 48  6  1  1
 29 48  1  0
 30 48  1  0
 34 48  1  0
 41 49  1  0
 16 50  1  0
 35 50  2  0
 15 51  1  0
 43 51  2  0
 23 52  2  0
 41 52  1  0
 23 53  1  0
 42 53  2  0
 24 54  2  0
 37 54  1  0
 24 55  1  0
 42 55  1  0
 44 55  1  1
 28 56  1  1
 32 57  1  1
 34 58  1  1
 35 59  1  0
 38 60  1  1
 40 61  1  0
 43 62  1  0
 45 63  2  0
 21 71  1  0
 22 72  1  0
 33 73  1  0
 44 73  1  0
 39 74  1  1
 64 76  1  0
 65 76  1  0
 66 76  2  0
 74 76  1  0
 67 77  1  0
 68 77  2  0
 71 77  1  0
 75 77  1  0
 69 78  1  0
 70 78  2  0
 72 78  1  0
 75 78  1  0
 17 79  1  0
 45 79  1  0
M  END
> <Source_Id>
29841

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"25(R)-trihydroxycoprostanoyl-CoA"

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](O
)[C@@]45C

> <MMDid>
41523

> <Molecular_Formula>
C48H80N7O20P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1199.439175

$$$$

  SciTegic01210911002D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 24  1  1  1
  7 24  1  0
 25  2  1  1
 26 17  1  1
 18 26  1  0
 11 27  1  0
 17 27  1  0
 28  8  1  1
 24 28  1  0
 29  9  1  1
 30 19  1  1
 10 31  1  0
 25 31  1  0
 18 32  1  0
 33 20  1  1
 19 34  1  0
 12 35  1  0
 36 29  1  1
 30 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 25 45  1  0
  3 46  1  0
  4 46  1  0
 21 46  1  0
 40 46  1  0
  5 47  1  0
 13 47  1  0
 26 47  1  0
 30 47  1  0
 48  6  1  1
 28 48  1  0
 29 48  1  0
 34 48  1  0
 41 49  1  0
 15 50  1  0
 35 50  2  0
 14 51  1  0
 43 51  2  0
 22 52  2  0
 41 52  1  0
 22 53  1  0
 42 53  2  0
 23 54  2  0
 37 54  1  0
 23 55  1  0
 42 55  1  0
 44 55  1  1
 27 56  1  1
 31 57  1  1
 32 58  1  1
 34 59  1  1
 35 60  1  0
 38 61  1  1
 40 62  1  0
 43 63  1  0
 45 64  2  0
 20 72  1  0
 21 73  1  0
 33 74  1  0
 44 74  1  0
 39 75  1  1
 65 77  1  0
 66 77  1  0
 67 77  2  0
 75 77  1  0
 68 78  1  0
 69 78  2  0
 72 78  1  0
 76 78  1  0
 70 79  1  0
 71 79  2  0
 73 79  1  0
 76 79  1  0
 16 80  1  0
 45 80  1  0
M  END
> <Source_Id>
29842

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"24(R),25(R)-varanoyl-CoA"

> <Canonical_Smiles>
C[C@@H](CC[C@H](O)[C@@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C@H]6C
[C@H](O)[C@@]45C

> <MMDid>
41524

> <Molecular_Formula>
C48H80N7O21P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1215.43409

$$$$

  SciTegic01210911002D

 80 86  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  1  0
 11 13  1  0
 12 14  1  0
 15 16  1  0
 24  1  1  1
  7 24  1  0
  2 25  1  0
 26 17  1  1
 18 26  1  0
 11 27  1  0
 17 27  1  0
 28  8  1  1
 24 28  1  0
 29  9  1  1
 30 19  1  1
 10 31  1  0
 25 31  1  0
 18 32  1  0
 33 20  1  1
 19 34  1  0
 12 35  1  0
 36 29  1  1
 30 36  1  0
 32 36  1  0
 33 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
 25 45  1  0
  3 46  1  0
  4 46  1  0
 21 46  1  0
 40 46  1  0
  5 47  1  0
 13 47  1  0
 26 47  1  0
 30 47  1  0
 48  6  1  1
 28 48  1  0
 29 48  1  0
 34 48  1  0
 41 49  1  0
 15 50  1  0
 35 50  2  0
 14 51  1  0
 43 51  2  0
 22 52  2  0
 41 52  1  0
 22 53  1  0
 42 53  2  0
 23 54  1  0
 37 54  1  0
 23 55  1  0
 42 55  1  0
 44 55  1  1
 27 56  1  1
 31 57  2  0
 32 58  1  1
 34 59  1  1
 35 60  1  0
 38 61  1  1
 40 62  1  0
 43 63  1  0
 45 64  2  0
 20 72  1  0
 21 73  1  0
 33 74  1  0
 44 74  1  0
 39 75  1  1
 65 77  1  0
 66 77  1  0
 67 77  2  0
 75 77  1  0
 68 78  1  0
 69 78  2  0
 72 78  1  0
 76 78  1  0
 70 79  1  0
 71 79  2  0
 73 79  1  0
 76 79  1  0
 16 80  1  0
 45 80  1  0
M  RAD  1  23   1
M  END
> <Source_Id>
29843

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"24-oxo-25(R)-trihydroxycoprostanoyl-CoA"

> <Canonical_Smiles>
C[C@@H](CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23)[C@@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CCC7(C)[C@H]6C[C@H](
O)[C@@]45C

> <MMDid>
41525

> <Molecular_Formula>
C48H78N7O21P3S

> <H_Count>
78

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1213.41844

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  1  1  1
  2  4  1  0
  3  5  1  0
  4  5  1  0
  6  9  1  0
  7  9  1  0
  8 10  2  0
  2 11  1  0
  6 11  2  0
  6 12  1  0
  8 12  1  0
  7 13  2  0
  8 13  1  0
  4 14  1  0
  9 14  1  4
  5 15  1  1
  7 16  1  0
  3 17  1  0
  9 17  1  0
M  END
> <Source_Id>
29844

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"O2'-4a-cyclic-tetrahydrobiopterin"

> <Canonical_Smiles>
C[C@@H]1OC23NC(CN=C2NC(=N)N=C3O)[C@@H]1O

> <MMDid>
41526

> <Molecular_Formula>
C9H13N5O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
239.10184

$$$$

  SciTegic01210911002D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 20 24  2  0
 15 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 20 32  1  0
 21 33  1  1
 22 34  1  0
 23 35  2  0
 23 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 25 41  1  0
M  END
> <Source_Id>
29845

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxy-17beta-estradiol-4-S-glutathione"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c3cc(O)c(O)c4SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)[C@H]1CC[C@@H]2O

> <MMDid>
41527

> <Molecular_Formula>
C28H39N3O9S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.240703

$$$$

  SciTegic01210911002D

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  5  7  1  0
  8  9  1  0
 13  8  1  1
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 26 38  1  0
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 27 40  1  0
 12 41  1  0
 25 41  1  0
M  END
> <Source_Id>
29846

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxyestrone-4-S-glutathione"

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c3cc(O)c(O)c4SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H]1CCC2=O

> <MMDid>
41528

> <Molecular_Formula>
C28H37N3O9S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.225053

$$$$

  SciTegic01210911002D

 41 44  0  0  0  0            999 V2000
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 28  1  1  1
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 27 40  1  0
 12 41  1  0
 25 41  1  0
M  END
> <Source_Id>
29847

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxy-17beta-estradiol-1-S-glutathione"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(O)c(O)c(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)c34)[C@H]1CC[C@@H]2O

> <MMDid>
41529

> <Molecular_Formula>
C28H39N3O9S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.240703

$$$$

  SciTegic01210911002D

 41 44  0  0  0  0            999 V2000
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 11 22  1  0
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 19 24  2  0
 23 25  2  0
 24 25  1  0
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 28  1  1  1
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 16 28  1  0
 20 28  1  0
 17 29  1  1
 11 30  1  0
 26 30  2  0
 18 31  1  0
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 20 33  2  0
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 22 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 25 41  1  0
M  END
> <Source_Id>
29848

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxyestrone-1-S-glutathione"

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)c(SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)c34)[C@@H]1CCC2=O

> <MMDid>
41530

> <Molecular_Formula>
C28H37N3O9S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.225053

$$$$

  SciTegic01210911002D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 15 24  2  0
 20 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 21 32  1  1
 22 33  1  0
 23 34  2  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 20 41  1  0
M  END
> <Source_Id>
29849

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-hydroxy-17beta-estradiol-2-S-glutathione"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c(O)c(O)c(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O)cc34)[C@H]1CC[C@@H]2O

> <MMDid>
41531

> <Molecular_Formula>
C28H39N3O9S

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
593.240703

$$$$

  SciTegic01210911002D

 41 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  1  0
  5  7  1  0
  8  9  1  0
 13  8  1  1
 14  2  1  1
 13 14  1  0
  3 15  1  0
 10 16  2  0
 13 16  1  0
 15 16  1  0
 17  4  1  1
 14 17  1  0
  5 18  1  0
 19 12  1  1
 10 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 15 24  2  0
 20 25  2  0
 24 25  1  0
 19 26  1  0
 18 27  1  0
 28  1  1  1
  9 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  1
 11 30  1  0
 26 30  2  0
 19 31  1  0
 22 31  2  0
 21 32  2  0
 22 33  1  0
 23 34  2  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 12 41  1  0
 20 41  1  0
M  END
> <Source_Id>
29850

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-hydroxyestrone-2-S-glutathione"

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c(O)c(O)c(SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)cc34)[C@@H]1CCC2=O

> <MMDid>
41532

> <Molecular_Formula>
C28H37N3O9S

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
591.225053

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  9 15  1  0
  8 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 17 20  1  1
 16 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29851

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxy-17beta-estradiol sulfate"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)O)c(O)cc34)[C@H]1CC[C@@H]2O

> <MMDid>
41533

> <Molecular_Formula>
C18H24O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.129361

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 16 19  1  1
 17 20  1  0
 15 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29852

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-hydroxy-17beta-estradiol sulfate"

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4c(O)c(OS(=O)(=O)O)ccc34)[C@H]1CC[C@@H]2O

> <MMDid>
41534

> <Molecular_Formula>
C18H24O6S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.129361

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  9 15  1  0
  8 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 17 20  2  0
 16 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29853

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-hydroxyestrone sulfate"

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)c(O)cc34)[C@@H]1CCC2=O

> <MMDid>
41535

> <Molecular_Formula>
C18H22O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.113711

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 16 19  2  0
 17 20  1  0
 15 24  1  0
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29854

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-hydroxyestrone sulfate"

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCc4c(O)c(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O

> <MMDid>
41536

> <Molecular_Formula>
C18H22O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.113711

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 20  1  1
 17 21  1  0
M  END
> <Source_Id>
29859

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17beta-estradiol-3,4-semiquinone"

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@H]2O

> <MMDid>
41537

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
M  END
> <Source_Id>
29860

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17beta-estradiol-2,3-semiquinone"

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@H]2O

> <MMDid>
41538

> <Molecular_Formula>
C18H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.172545

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  6  2  0
  5  7  1  0
  8  9  1  0
  4 10  1  0
 11  8  1  1
 10 11  1  0
 12  2  1  1
 11 12  1  0
  3 13  1  0
 10 13  2  0
 14  5  1  1
 12 14  1  0
  6 15  1  0
  7 16  1  0
 13 17  1  0
 15 17  2  0
 18  1  1  1
  9 18  1  0
 14 18  1  0
 16 18  1  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
M  END
> <Source_Id>
29861

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"estrone-3,4-semiquinone"

> <Canonical_Smiles>
C[C@@]12CC[C@@H]3[C@H](CCc4c(O)c(O)ccc34)[C@H]1CCC2=O

> <MMDid>
41539

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  4  5  1  0
  6  7  1  0
  2 10  1  0
  8 10  2  0
 11  6  1  1
 12  3  1  1
 11 12  1  0
  9 13  2  0
 10 13  1  0
 11 13  1  0
 14  4  1  1
 12 14  1  0
  8 15  1  0
  9 16  1  0
 15 16  2  0
  5 17  1  0
 18  1  1  1
  7 18  1  0
 14 18  1  0
 17 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
M  END
> <Source_Id>
29862

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"estrone-2,3-semiquinone"

> <Canonical_Smiles>
C[C@@]12CC[C@@H]3[C@H](CCc4cc(O)c(O)cc34)[C@H]1CCC2=O

> <MMDid>
41540

> <Molecular_Formula>
C18H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.156895

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  4  2  0
  3  5  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  7  8  2  0
  6  9  1  1
  5 10  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
  9 14  1  0
M  RAD  1  11   1
M  END
> <Source_Id>
29865

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dopachrome o-semiquinone"

> <Canonical_Smiles>
OC(=O)[C@H]1Cc2cc([O])c(O)cc2N1

> <MMDid>
41541

> <Molecular_Formula>
C9H8NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.045334

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  8 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
 13 16  1  1
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
29866

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S),6(R)-dihydroxy-tetradec-8Z-enoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CC[C@H](O)CC(=O)O

> <MMDid>
41542

> <Molecular_Formula>
C14H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.18311

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  1
 15 18  1  1
 16 19  2  0
 16 20  1  0
M  END
> <Source_Id>
29867

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S),8(R)-dihydroxy-6E,10Z-hexadecadienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCC[C@H](O)CC(=O)O

> <MMDid>
41543

> <Molecular_Formula>
C16H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.19876

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 16  1  0
 13 16  1  0
 14 17  1  0
 15 17  1  0
 15 18  1  0
 16 19  1  1
 17 20  2  0
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
29868

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-10(R)-hydroxy-octadeca-6E,8E,12Z-trienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC(=O)O

> <MMDid>
41544

> <Molecular_Formula>
C18H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
308.19876

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  8 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
 13 16  2  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
29869

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-6(R)-hydroxy-tetradec-8-cis-enoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CCC(=O)CC(=O)O

> <MMDid>
41545

> <Molecular_Formula>
C14H24O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.16746

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 13 16  1  0
 14 17  1  1
 15 18  2  0
 16 19  2  0
 16 20  1  0
M  END
> <Source_Id>
29870

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-8(R)-hydroxy-hexadeca-6E,10Z-dienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCCC(=O)CC(=O)O

> <MMDid>
41546

> <Molecular_Formula>
C16H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.18311

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  1
 12 14  2  0
 12 15  1  0
M  END
> <Source_Id>
29871

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4(R)-hydroxy-dodec-6Z-enoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CCC(=O)O

> <MMDid>
41547

> <Molecular_Formula>
C12H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.156895

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  2  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  1  0
 14 17  2  0
M  END
> <Source_Id>
29872

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6(R)-hydroxy-tetradeca-2E,4E,8Z-trienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CC(=O)O

> <MMDid>
41548

> <Molecular_Formula>
C14H22O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
238.156895

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  2  0
 14 17  1  0
M  END
> <Source_Id>
29873

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6(R)-hydroxy-tetradeca-2E,8Z-dienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)CCC=CC(=O)O

> <MMDid>
41549

> <Molecular_Formula>
C14H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.172545

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  1  0
  7 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  1
 14 16  2  0
 14 17  1  0
M  END
> <Source_Id>
29874

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6(R)-hydroxy-tetradeca-4E,8Z-dienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCCC(=O)O

> <MMDid>
41550

> <Molecular_Formula>
C14H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.172545

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
29875

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"8(R)-hydroxy-hexadeca-2E,4E,6E,10Z-tetraenoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CC=CC(=O)O

> <MMDid>
41551

> <Molecular_Formula>
C16H24O3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
264.172545

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
29876

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"8(R)-hydroxy-hexadeca-2E,6E,10Z-trienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CCCC=CC(=O)O

> <MMDid>
41552

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  1
 16 18  2  0
 16 19  1  0
M  END
> <Source_Id>
29877

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"8(R)-hydroxy-hexadeca-4E,6E,10Z-trienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)O

> <MMDid>
41553

> <Molecular_Formula>
C16H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.188195

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
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  1  4  1  0
  4  5  1  0
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  6  7  1  0
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 20 72  1  0
 32 72  1  0
M  END
> <Source_Id>
29878

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S),12(S)-dihydroxy-5-oxo-eicosa-8E,10E,14Z-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)C[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41554

> <Molecular_Formula>
C41H66N7O20P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1101.329625

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
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  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
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 10 13  1  0
 11 14  1  0
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 19 20  1  0
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 15 27  1  0
 16 28  1  0
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 30 23  1  1
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 30 35  1  0
 34 35  1  0
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 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 24 41  1  0
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 68 70  1  0
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 68 71  1  0
 20 72  1  0
 32 72  1  0
M  END
> <Source_Id>
29879

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5-dioxo-12(S)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41555

> <Molecular_Formula>
C41H64N7O20P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1099.313975

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
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 32 38  1  0
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  3 39  1  0
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 20 69  1  0
 30 69  1  0
M  END
> <Source_Id>
29880

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-10(S)-hydroxy-octadeca-6E,8E,12Z-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41556

> <Molecular_Formula>
C39H62N7O19P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1057.30341

$$$$

  SciTegic01210911002D

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 34 35  1  0
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 33 38  1  0
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 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
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 39 44  2  0
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 23 71  1  0
 32 71  1  0
M  END
> <Source_Id>
29881

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-oxo-12(S)-hydroxy-eicosa-2E,8E,10E,14Z-tetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41557

> <Molecular_Formula>
C41H64N7O19P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1083.31906

$$$$

  SciTegic01210911002D

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 23 71  1  0
 32 71  1  0
M  END
> <Source_Id>
29882

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-oxo-12(S)-hydroxy-eicosa-8E,10E,14Z-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41558

> <Molecular_Formula>
C41H66N7O19P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

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0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1085.33471

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
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 17 20  1  0
 18 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29883

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6,7-dihydro-5-oxo-12-epi-leukotriene B"

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\CCC(=O)CCCC(=O)O

> <MMDid>
41559

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
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 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29884

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-oxo-6E-12-epi-leukotriene B4"

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\C(=O)CCCC(=O)O

> <MMDid>
41560

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29885

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6,7-dihydro-12-epi-leukotriene B4"

> <Canonical_Smiles>
CCCCC\C=C/C[C@H](O)\C=C\C=C\CC[C@@H](O)CCCC(=O)O

> <MMDid>
41561

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29887

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-20-carboxy-leukotriene B4"

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C=CC=CC=CC(=O)CC=CCCCCC(=O)O

> <MMDid>
41562

> <Molecular_Formula>
C20H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.18859

$$$$

  SciTegic01210911002D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 11 14  1  0
 10 15  2  0
 11 16  1  0
 17 18  1  0
 12 21  1  0
 13 21  1  0
 17 22  1  0
 23 20  1  1
 14 24  1  0
 25 15  1  1
 24 25  1  0
 18 26  1  0
 16 27  1  0
 19 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 19 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 21 34  2  0
 24 35  1  1
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 20 44  1  0
 25 44  1  0
M  END
> <Source_Id>
29888

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-c-LTB3"

> <Canonical_Smiles>
CCCCCC=CCC(=O)CC=CC=C[C@H](SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@H](O)CCCC(=O)O

> <MMDid>
41563

> <Molecular_Formula>
C30H47N3O10S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.298218

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  6  7  1  0
  3  8  1  0
  4  8  1  0
  3  9  1  0
  5  9  2  0
  6 10  2  0
  7 11  2  0
  8 12  1  0
M  END
> <Source_Id>
29890

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"noradrenochrome"

> <Canonical_Smiles>
OC1CN=C2CC(=O)C(=O)C=C12

> <MMDid>
41564

> <Molecular_Formula>
C8H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.042594

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  3  6  2  0
  5  6  1  0
  2  7  1  0
  3  8  1  0
  7  8  2  0
  4  9  1  0
  5  9  1  0
  1 10  1  0
  4 10  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
M  RAD  1  11   1
M  END
> <Source_Id>
29891

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"adrenochrome o-semiquinone"

> <Canonical_Smiles>
CN1CC(O)c2cc([O])c(O)cc12

> <MMDid>
41565

> <Molecular_Formula>
C9H10NO3

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.066069

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  5  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  6  7  2  0
  3  8  1  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  RAD  1  10   1
M  END
> <Source_Id>
29892

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"noradrenochrome o-semiquinone"

> <Canonical_Smiles>
OC1CNc2cc(O)c([O])cc12

> <MMDid>
41566

> <Molecular_Formula>
C8H8NO3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.050419

$$$$

  SciTegic01210911002D

 34 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  7  1  0
  1  8  1  0
  4  9  2  0
  7  9  1  0
  3 10  1  0
 11  6  1  1
  4 12  1  0
  2 13  1  0
  5 14  1  0
 12 15  2  0
  7 16  2  0
 15 16  1  0
 11 17  1  0
  8 18  1  0
 10 19  1  1
  8 20  1  1
  5 21  1  0
 17 21  2  0
  9 22  1  0
 10 22  1  0
 11 23  1  0
 13 23  2  0
 12 24  1  0
 13 25  1  0
 14 26  2  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
  6 34  1  0
 16 34  1  0
M  END
> <Source_Id>
29893

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-S-glutathionyl-dopachrome hydroquinone"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1c(O)c(O)cc2N[C@H](Cc12)C(=O)O)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41567

> <Molecular_Formula>
C19H24N4O10S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
500.121317

$$$$

  SciTegic01210911002D

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  1  0
  3  8  1  0
  1  9  1  0
  5 10  2  0
  8 10  1  0
 11  7  1  1
  5 12  1  0
  2 13  1  0
  6 14  1  0
 12 15  2  0
  8 16  2  0
 15 16  1  0
 11 17  1  0
  9 18  1  0
  9 19  1  1
  4 20  1  0
 10 20  1  0
  6 21  1  0
 17 21  2  0
 11 22  1  0
 13 22  2  0
 12 23  1  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  2  0
 18 30  1  0
  7 31  1  0
 16 31  1  0
M  END
> <Source_Id>
29894

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-S-glutathionyl-aminochrome reduced"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1c(O)c(O)cc2NCCc12)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41568

> <Molecular_Formula>
C18H24N4O8S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.131487

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  8  1  0
  9  7  1  1
  4 10  2  0
  4 11  1  0
  6 12  1  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
 12 15  1  0
 11 16  2  0
 15 17  2  0
 16 17  1  0
  9 18  1  0
  8 19  1  0
  8 20  1  1
  5 21  1  0
 18 21  2  0
  9 22  1  0
 13 22  2  0
  1 23  1  0
  6 23  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  2  0
 14 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  2  0
 19 32  1  0
  7 33  1  0
 17 33  1  0
M  END
> <Source_Id>
29895

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-S-glutathionyl-adrenochrome hydroquinone"

> <Canonical_Smiles>
CN1CC(O)c2c(SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)c(O)c(O)cc12

> <MMDid>
41569

> <Molecular_Formula>
C19H26N4O9S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.142052

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  7  1  0
  3  8  2  0
  9  6  1  1
  3 10  1  0
  4 11  1  0
  2 12  1  0
  5 13  1  0
  8 14  1  0
 11 14  1  0
 10 15  2  0
 14 16  2  0
 15 16  1  0
  9 17  1  0
  7 18  1  0
  7 19  1  1
  4 20  1  0
  8 20  1  0
  5 21  1  0
 17 21  2  0
  9 22  1  0
 12 22  2  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  2  0
 13 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  2  0
 18 31  1  0
  6 32  1  0
 16 32  1  0
M  END
> <Source_Id>
29896

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-S-glutathionyl-noradrenochrome hydroquinone"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@@H](CSc1c(O)c(O)cc2NCC(O)c12)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41570

> <Molecular_Formula>
C18H24N4O9S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.126402

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 15  1  1  1
  4 15  1  0
 16  5  1  1
 14 16  1  0
 10 17  1  0
 14 17  1  0
 18  6  1  1
 19  7  1  1
 15 19  1  0
 20  8  1  1
 18 20  1  0
 21 11  1  1
 18 21  1  0
  9 22  1  0
  2 23  1  0
 12 23  1  0
 16 23  1  0
 21 23  1  0
 24  3  1  1
 13 24  1  0
 19 24  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 17 30  1  1
 27 31  1  0
 28 31  2  0
 29 31  2  0
 30 31  1  0
M  END
> <Source_Id>
29897

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sulfolithocholate"

> <Canonical_Smiles>
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CCC4(C)[C@H]3CC[C@@]12C)OS(=O)(=O)O

> <MMDid>
41571

> <Molecular_Formula>
C24H40O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.254561

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 16  1  1  1
  4 16  1  0
 17  5  1  1
 14 17  1  0
 10 18  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
 16 20  1  0
 21  8  1  1
 19 21  1  0
 22 11  1  1
 19 22  1  0
  9 23  1  0
 15 24  1  0
  2 25  1  0
 12 25  1  0
 17 25  1  0
 22 25  1  0
 26  3  1  1
 13 26  1  0
 20 26  1  0
 21 26  1  0
 15 27  1  0
 23 27  2  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 18 34  1  1
 31 35  1  0
 32 35  2  0
 33 35  2  0
 34 35  1  0
M  END
> <Source_Id>
29898

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"sulfolithocholyglycine"

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](CCC4(C)[C@@H]3CC[C@]12C)OS(=O)(=O)O

> <MMDid>
41572

> <Molecular_Formula>
C26H43NO7S

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
513.276025

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
 10 12  1  0
 11 13  1  0
 16  1  1  1
  4 16  1  0
 17  5  1  1
 14 17  1  0
 10 18  1  0
 14 18  1  0
 19  6  1  1
 20  7  1  1
 16 20  1  0
 21  8  1  1
 19 21  1  0
 22 11  1  1
 19 22  1  0
  9 23  1  0
 15 24  1  0
  2 25  1  0
 12 25  1  0
 17 25  1  0
 22 25  1  0
 26  3  1  1
 13 26  1  0
 20 26  1  0
 21 26  1  0
 15 27  1  0
 23 27  2  0
 18 28  1  1
 23 29  1  0
 24 30  2  0
 24 31  1  0
M  END
> <Source_Id>
29899

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"glycolithocholate"

> <Canonical_Smiles>
C[C@H](CCC(=NCC(=O)O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CCC4(C)[C@@H]3CC[C@]12C

> <MMDid>
41573

> <Molecular_Formula>
C26H43NO4

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.319209

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 10  1  0
M  END
> <Source_Id>
29900

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dehydrospermidine"

> <Canonical_Smiles>
NCCCC=NCCCN

> <MMDid>
41574

> <Molecular_Formula>
C7H17N3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
143.142247

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  6 11  1  0
  9 12  1  1
  7 13  1  0
  8 13  1  0
 10 14  2  0
 10 15  1  0
M  END
> <Source_Id>
29901

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"deoxyhypusine"

> <Canonical_Smiles>
NCCCCNCCCC[C@@H](N)C(=O)O

> <MMDid>
41575

> <Molecular_Formula>
C10H23N3O2

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.179027

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  6  1  0
  2  7  1  0
  4  7  2  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  4  9  1  0
  5 10  1  0
  9 10  2  0
  3 11  1  0
  6 11  2  0
  9 12  1  0
 10 13  1  0
M  END
> <Source_Id>
29904

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,2-dehydrosalsolinol"

> <Canonical_Smiles>
CC1=NCCc2cc(O)c(O)cc12

> <MMDid>
41576

> <Molecular_Formula>
C10H11NO2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.078979

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 11  2  0
 10 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 13 19  1  0
  4 20  1  0
  5 20  1  0
 17 20  1  0
 18 20  1  0
 18 21  2  0
 19 22  1  0
 19 23  2  0
M  END
> <Source_Id>
29905

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-oxo-9-cis-retinoate"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCC(=O)C1(C)C

> <MMDid>
41577

> <Molecular_Formula>
C20H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.188195

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  3 10  1  0
  5 10  1  0
 11  7  1  1
  4 12  1  0
 11 14  1  0
 14 15  1  0
 13 16  2  0
 13 17  1  0
 15 18  1  0
 16 19  1  0
  8 20  2  0
 16 20  1  0
  8 21  1  0
 17 21  2  0
  9 22  2  0
 13 22  1  0
  9 23  1  0
 17 23  1  0
 18 23  1  1
 12 24  2  0
 14 25  1  1
 15 26  1  1
  7 29  1  0
 11 30  1  0
 18 30  1  0
 12 31  1  0
 27 32  1  0
 28 32  2  0
 29 32  1  0
 31 32  1  0
  6 33  1  0
 10 34  1  0
 33 34  1  0
M  END
> <Source_Id>
29907

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"lipoyl-AMP"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OC(=O)CCCCC4CCSS4)[C@H](O)[C@@H]3O

> <MMDid>
41578

> <Molecular_Formula>
C18H26N5O8PS2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.096044

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29908

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-oxo-lipoxin A4"

> <Canonical_Smiles>
CCCCCC(=O)C=CC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)O

> <MMDid>
41579

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  2  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29909

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13,14-dihydro-15-oxo-lipoxin A4"

> <Canonical_Smiles>
CCCCCC(=O)CCC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)O

> <MMDid>
41580

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
29910

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13,14-dihydro- lipoxin A4"

> <Canonical_Smiles>
CCCCC[C@@H](O)CCC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)O

> <MMDid>
41581

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
29913

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"8-hydroxyeicosatetraenoate"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)O

> <MMDid>
41582

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
 11 12  1  0
  7 14  1  0
 13 15  1  0
 17  1  1  1
  8 17  1  0
 10 17  1  0
 18  2  1  1
  9 18  1  0
 11 18  1  0
  3 19  1  0
  4 20  1  0
 19 20  2  0
 13 21  1  0
 16 21  1  0
 16 22  2  0
 19 22  1  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
  5 25  1  0
 14 25  1  0
 15 25  1  0
 22 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  0
 25 29  1  0
M  END
> <Source_Id>
29915

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11'-carboxy-gama-chromanol"

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)CCC(=O)O)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

> <MMDid>
41583

> <Molecular_Formula>
C25H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.29266

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
 15  1  1  1
  8 15  1  0
  9 15  1  0
 16  2  1  1
 10 16  1  0
  3 17  1  0
  4 18  1  0
 17 18  2  0
 11 19  1  0
 14 19  1  0
 14 20  2  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 16 22  1  0
  5 23  1  0
 12 23  1  0
 13 23  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 21 27  1  0
 23 27  1  0
M  END
> <Source_Id>
29916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9'-carboxy-gama-chromanol"

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)C(=O)O)CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

> <MMDid>
41584

> <Molecular_Formula>
C23H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.26136

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  5 10  1  0
  9 11  1  0
 13  1  1  1
  6 13  1  0
  7 13  1  0
  2 14  1  0
  3 15  1  0
 14 15  2  0
  9 16  1  0
 12 16  1  0
 12 17  2  0
 14 17  1  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
  4 20  1  0
 10 20  1  0
 11 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
29917

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7'-carboxy-gama-chromanol"

> <Canonical_Smiles>
C[C@H](CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)CCC(=O)O

> <MMDid>
41585

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  8  1  0
  7  9  1  0
 11  1  1  1
  6 11  1  0
  2 12  1  0
  3 13  1  0
 12 13  2  0
  7 14  1  0
 10 14  1  0
 10 15  2  0
 12 15  1  0
 13 16  1  0
 14 16  2  0
 11 17  1  0
  4 18  1  0
  8 18  1  0
  9 18  1  0
 15 19  1  0
 17 20  2  0
 17 21  1  0
 16 22  1  0
 18 22  1  0
M  END
> <Source_Id>
29918

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5'-carboxy-gama-chromanol"

> <Canonical_Smiles>
C[C@H](CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)C(=O)O

> <MMDid>
41586

> <Molecular_Formula>
C18H26O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.18311

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 17  1  0
 12 17  1  0
 18 10  1  1
 19 13  1  1
 18 19  1  0
 16 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 11 22  1  0
 14 23  1  0
 22 23  2  0
 15 24  1  0
 17 25  2  0
 20 26  2  0
 21 27  1  1
 22 28  1  0
M  END
> <Source_Id>
29919

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-oxo-Prostaglandin E2 ethanolamide"

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@@H]1[C@H](O)CC(=O)[C@H]1CC=CCCCC(=NCCO)O

> <MMDid>
41587

> <Molecular_Formula>
C22H35NO5

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
393.251524

$$$$

  SciTegic01210911002D

 35 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  8  2  0
  9 11  2  0
 10 12  1  0
  1 14  1  0
  7 14  2  0
  9 14  1  0
  2 15  1  0
  8 15  1  0
 13 15  2  0
  3 16  1  0
 10 16  1  0
 11 17  1  0
 16 17  2  0
 12 18  1  0
 13 19  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  1
 22 25  1  0
  4 26  1  0
  5 26  1  0
 17 26  1  0
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 25 35  1  0
M  END
> <Source_Id>
29921

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-oxo-9-cis-retinoyl-beta-glucuronide"

> <Canonical_Smiles>
CC(=CC=CC(=CC(=O)OC1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(=O)O)C)C=CC2=C(C)CCC(=O)C2(C)C

> <MMDid>
41588

> <Molecular_Formula>
C26H34O9

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

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0

> <O_Count>
9

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

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0

> <Cu_Count>
0

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0

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0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

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0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

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0

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0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.220285

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29922

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"neuromedin C"

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](C)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](Cc4cnc[nH]4)N=C(O)[C@H](CC(=N)O)N=C(O)CN)C(C)C)C(=N)O

> <MMDid>
41589

> <Molecular_Formula>
C50H73N17O11S

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
17

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

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0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

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0

> <Sb_Count>
0

> <Te_Count>
0

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0

> <Xe_Count>
0

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0

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0

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0

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0

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0

> <Nd_Count>
0

> <Pm_Count>
0

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0

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0

> <Gd_Count>
0

> <Tb_Count>
0

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0

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0

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0

> <Tm_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Tl_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Cf_Count>
0

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0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

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0

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0

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0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1119.539619

$$$$

  SciTegic01210911002D

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 75111  1  0
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 77114  1  0
 32115  1  0
 41116  1  0
115116  1  0
M  END
> <Source_Id>
29923

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"somatostatin"

> <Canonical_Smiles>
C[C@H](O)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc3c[nH]c4ccccc34)N=C(O)C(Cc5ccccc5)N=C(O)C(Cc6ccccc6)N=C(O)C(CC(=N)O)N=C(O)C(CCCCN)N=C(O)[C@@H](CSSCCC(N=C(O)C(CO)N=C1
O)C(=O)O)N=C(O)CN=C(O)[C@@H](C)N)[C@H](C)O

> <MMDid>
41590

> <Molecular_Formula>
C77H106N18O19S2

> <H_Count>
106

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
77

> <N_Count>
18

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1650.732309

$$$$

  SciTegic01210911002D

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106107  1  0
M  END
> <Source_Id>
29924

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Somatostatin fragment 3-14"

> <Canonical_Smiles>
C[C@H](O)[C@@H]1N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)C(Cc4ccccc4)N=C(O)C(Cc5ccccc5)N=C(O)C(CC(=N)O)N=C(O)C(CCCCN)N=C(O)[C@H](N)CSSCCC(N=C(O)C(CO)N=C(O)[C@@H](N=C(O)[C@H](Cc6ccccc6)N=C
1O)[C@H](C)O)C(=O)O

> <MMDid>
41591

> <Molecular_Formula>
C72H98N16O17S2

> <H_Count>
98

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
16

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1522.673731

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29925

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"kinetensin"

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=N[C@@H](C)C(=N[C@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N[C@@H](Cc3ccc(O)cc3)C(=N[C@H](Cc4ccccc4)C(=N[C@@H](CC(C)C)C(=O)O)O)O)O)O)O)O)O

> <MMDid>
41592

> <Molecular_Formula>
C56H85N17O11

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
17

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1171.661448

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
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  5  6  1  0
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  8  2  1  1
  4  8  1  0
  9  3  1  1
 10  6  1  1
  8 11  1  0
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 10 14  1  0
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 13 20  2  0
 10 21  1  0
 12 21  2  0
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 14 25  1  0
M  END
> <Source_Id>
29926

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"kinetensin 1-3"

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=N[C@@H](C)C(=N[C@H](CCCNC(=N)N)C(=O)O)O)O

> <MMDid>
41593

> <Molecular_Formula>
C15H30N6O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.232854

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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 11 13  1  0
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  5 15  1  0
  6 16  1  0
  7 17  1  0
 22  2  1  1
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 23  3  1  1
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 18 24  1  0
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 27  8  1  1
 28  9  1  1
 29 19  1  1
 30 18  1  1
 10 31  1  0
 22 32  1  0
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 28 35  1  0
 31 36  1  1
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 30 39  1  0
 32 42  1  1
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 21 50  1  0
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 28 53  1  0
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 29 54  1  0
 35 54  2  0
 30 55  1  0
 36 55  2  0
 17 56  1  0
 31 56  1  0
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 35 60  1  0
 36 61  1  0
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 38 63  2  0
 39 64  2  0
 39 65  1  0
M  END
> <Source_Id>
29927

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"kinetensin 1-7"

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=N[C@@H](C)C(=N[C@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N[C@@H](Cc3ccc(O)cc3)C(=O)O)O)O)O)O)O

> <MMDid>
41594

> <Molecular_Formula>
C41H65N15O9

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
15

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
911.50897

$$$$

  SciTegic01210911002D

 76 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
29928

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"kinetensin 1-8"

> <Canonical_Smiles>
CC[C@@H](C)[C@@H](N)C(=N[C@@H](C)C(=N[C@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N[C@@H](Cc3ccc(O)cc3)C(=N[C@H](Cc4ccccc4)C(=O)O)O)O)O)O)O)O

> <MMDid>
41595

> <Molecular_Formula>
C50H74N16O10

> <H_Count>
74

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0

> <Li_Count>
0

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0

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0

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50

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16

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10

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Fm_Count>
0

> <Md_Count>
0

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0

> <Lr_Count>
0

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0

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0

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0

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0

> <A_Count>
0

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0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1058.577384

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
29929

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"kinetensin 4-7"

> <Canonical_Smiles>
N[C@H](CCCNC(=N)N)C(=N[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2C(=N[C@H](Cc3ccc(O)cc3)C(=O)O)O)O

> <MMDid>
41596

> <Molecular_Formula>
C26H37N9O6

> <H_Count>
37

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0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

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26

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9

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6

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.286681

$$$$

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M  END
> <Source_Id>
29930

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"kinetensin 4-8"

> <Canonical_Smiles>
N[C@H](CCCNC(=N)N)C(=N[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2C(=N[C@H](Cc3ccc(O)cc3)C(=N[C@@H](Cc4ccccc4)C(=O)O)O)O)O

> <MMDid>
41597

> <Molecular_Formula>
C35H46N10O7

> <H_Count>
46

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0

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0

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0

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0

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35

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10

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7

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
718.355095

$$$$

  SciTegic01210911002D

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 16 80  1  0
M  END
> <Source_Id>
29931

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"neuromedin B"

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@@H](Cc1ccccc1)N=C(O)[C@H](Cc2cnc[nH]2)N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H](C)N=C(O)[C@H](Cc3c[nH]c4ccccc34)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CC(=N)O)N=C(O)CN)[C@H](C)O)C(=N)O

> <MMDid>
41598

> <Molecular_Formula>
C52H73N15O12S

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
15

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1131.528386

$$$$

  SciTegic01210911002D

 21 20  0  0  0  0            999 V2000
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  2  6  1  0
  3  6  1  0
  7  4  1  1
  8  3  1  1
  4  9  1  0
  5 10  1  0
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 10 15  2  0
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 12 21  1  0
M  END
> <Source_Id>
29932

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"neuromedin B (1-3)"

> <Canonical_Smiles>
CC(C)C[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)CN)C(=O)O

> <MMDid>
41599

> <Molecular_Formula>
C12H22N4O5

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.159021

$$$$

  SciTegic01210911002D

 60 63  0  0  0  0            999 V2000
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 13 14  1  0
 22  1  1  1
 23  2  1  1
  9 24  2  0
 10 24  1  0
 15 24  1  0
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 17 26  1  0
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 11 27  2  0
 25 27  1  0
 16 28  1  0
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 31 15  1  1
 32 17  1  1
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  3 60  1  0
 14 60  1  0
M  END
> <Source_Id>
29933

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"neuromedin B (4-10)"

> <Canonical_Smiles>
CSCC[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](Cc2cnc[nH]2)N=C(O)CN=C(O)[C@H](N=C(O)[C@H](C)N=C(O)[C@H](N)Cc3c[nH]c4ccccc34)[C@@H](C)O)C(=N)O

> <MMDid>
41600

> <Molecular_Formula>
C40H53N11O8S

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
847.37993

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
M  END
> <Source_Id>
29936

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"glycinamide"

> <Canonical_Smiles>
NCC(=N)O

> <MMDid>
41601

> <Molecular_Formula>
C2H6N2O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
74.048013

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  6  7  1  0
  8 10  1  0
  9 11  2  0
 12 13  1  0
  6 14  1  0
  2 19  1  0
  3 19  1  0
 15 19  1  0
 20  4  1  1
  5 20  1  0
  8 21  2  0
  9 21  1  0
 16 21  1  0
 10 22  2  0
 11 22  1  0
 23 12  1  1
 24 16  1  1
 17 25  1  0
 26 15  1  1
 18 27  1  0
  7 28  1  0
 13 29  1  0
 17 30  1  0
 20 31  1  0
 23 33  1  0
 25 34  1  0
 24 35  1  0
 28 36  1  1
 31 37  1  0
 32 38  1  0
 27 39  1  1
 26 40  1  0
 29 41  2  0
 30 42  2  0
 32 43  1  0
 23 44  1  0
 37 44  2  0
 25 45  1  0
 33 45  2  0
 24 46  1  0
 38 46  2  0
 26 47  1  0
 36 47  2  0
 27 48  1  0
 34 48  2  0
 31 49  1  1
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 14 50  1  0
 28 50  1  0
 39 50  1  0
 22 51  1  0
 29 52  1  0
 30 53  1  0
 33 54  1  0
 34 55  1  0
 35 56  1  0
 36 57  1  0
 37 58  1  0
 38 59  1  0
 39 60  2  0
 40 61  2  0
 40 62  1  0
 18 63  1  0
 32 64  1  0
 63 64  1  0
M  END
> <Source_Id>
29937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"oxytocin 1-8"

> <Canonical_Smiles>
CC[C@@H](C)[C@H]1N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)C(N)SSC[C@H](N=C(O)C(CC(=N)O)N=C(O)[C@@H](CCC(=N)O)N=C1O)C(=O)N3CCC[C@H]3C(=N[C@H](CC(C)C)C(=O)O)O

> <MMDid>
41602

> <Molecular_Formula>
C40H60N10O12S2

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
936.383362

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 15  2  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29938

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-hydroxy-5S-HETE"

> <Canonical_Smiles>
OCCCCCC=CCC=CCC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41603

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

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 20  3  1  1
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 39 63  1  0
M  END
> <Source_Id>
29939

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"neuromedin C 1-8"

> <Canonical_Smiles>
CC(C)[C@H](N=C(O)[C@@H](C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](Cc3cnc[nH]3)N=C(O)[C@H](CC(=N)O)N=C(O)CN)C(=NCC(=N[C@@H](Cc4cnc[nH]4)C(=N)O)O)O

> <MMDid>
41604

> <Molecular_Formula>
C39H53N15O9

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
15

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
875.41507

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
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  5  7  2  0
  4  8  1  0
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  9 10  1  1
  8 11  1  0
  8 12  1  1
 10 13  2  0
  5 14  1  0
  6 14  2  0
  6 15  1  0
  7 15  1  0
  3 16  1  0
  9 16  1  0
 11 16  1  0
 10 17  1  0
 11 18  2  0
M  END
> <Source_Id>
29940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"histidyl-prolinamide"

> <Canonical_Smiles>
N[C@H](Cc1cnc[nH]1)C(=O)N2CCC[C@@H]2C(=N)O

> <MMDid>
41605

> <Molecular_Formula>
C11H17N5O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.138225

$$$$

  SciTegic01210911002D

 71 74  0  0  0  0            999 V2000
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  1  3  1  0
  2  6  1  0
  3  7  2  0
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  5  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
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  7 23  1  0
 18 23  1  0
 10 24  2  0
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 19 24  1  0
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 21 26  1  0
 27 14  1  1
 28  8  1  1
 29 19  1  1
 30 18  1  1
 20 31  1  0
 22 32  1  0
  9 33  1  0
 15 34  1  0
 20 35  1  0
 26 36  1  0
 27 37  1  0
 30 38  1  0
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 31 40  1  0
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 32 42  1  1
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 26 45  1  0
 34 46  2  0
 35 47  2  0
 44 48  2  0
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 44 50  1  0
 27 51  1  0
 38 51  2  0
 28 52  1  0
 41 52  2  0
 29 53  1  0
 36 53  2  0
 30 54  1  0
 39 54  2  0
 31 55  1  0
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 40 56  2  0
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 42 57  1  0
 25 58  1  0
 34 59  1  0
 35 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  2  0
 43 68  2  0
 43 69  1  0
 21 70  1  0
 22 71  1  0
 70 71  1  0
M  END
> <Source_Id>
29941

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"arginine vasopressin 1-8"

> <Canonical_Smiles>
NC1CSSC[C@H](N=C(O)C(CC(=N)O)N=C(O)[C@@H](CCC(=N)O)N=C(O)[C@@H](Cc2ccccc2)N=C(O)[C@@H](Cc3ccc(O)cc3)N=C1O)C(=O)N4CCC[C@H]4C(=N[C@H](CCCNC(=N)N)C(=O)O)O

> <MMDid>
41606

> <Molecular_Formula>
C44H61N13O12S2

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
13

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.400409

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  1  7  1  0
  2  7  1  0
  6  7  1  0
  6  8  1  0
  9  4  1  1
  9 10  1  0
  8 11  1  0
  8 12  1  1
 10 13  2  0
  9 14  1  0
 11 14  2  0
 10 15  1  0
 11 16  1  0
  3 17  1  0
  5 17  1  0
M  END
> <Source_Id>
29942

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"leucyl-methioninamide"

> <Canonical_Smiles>
CSCC[C@H](N=C(O)[C@H](N)CC(C)C)C(=N)O

> <MMDid>
41607

> <Molecular_Formula>
C11H23N3O2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
261.151098

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 17  1  0
 16 18  1  0
 19  1  1  1
 11 19  1  0
 13 19  1  0
 20  2  1  1
 12 20  1  0
 14 20  1  0
  3 21  1  0
 15 21  1  0
  4 22  1  0
  5 23  1  0
 22 23  1  0
  6 24  1  0
 16 25  1  0
 24 25  2  0
 22 26  2  0
 24 26  1  0
 23 27  2  0
 25 27  1  0
 21 28  1  0
  7 29  1  0
 17 29  1  0
 18 29  1  0
 26 30  1  0
 28 31  2  0
 28 32  1  0
 27 33  1  0
 29 33  1  0
M  END
> <Source_Id>
29944

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13'-carboxy-alpha-tocopherol"

> <Canonical_Smiles>
C[C@H](CCC[C@H](C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCCC(C)C(=O)O

> <MMDid>
41608

> <Molecular_Formula>
C29H48O4

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.35526

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  8  9  1  0
  6 11  1  0
 10 12  1  0
  1 13  1  0
  7 13  1  0
  8 13  1  0
  2 14  1  0
  3 15  1  0
 14 15  1  0
  4 16  1  0
 10 17  1  0
 16 17  2  0
  9 18  1  0
 14 19  2  0
 16 19  1  0
 15 20  2  0
 17 20  1  0
  5 21  1  0
 11 21  1  0
 12 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 21 25  1  0
M  END
> <Source_Id>
29945

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7'-carboxy-alpha-chromanol"

> <Canonical_Smiles>
CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC(=O)O

> <MMDid>
41609

> <Molecular_Formula>
C21H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.23006

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  1  0
  6  9  1  0
  8 10  1  0
  1 11  1  0
  7 11  1  0
  2 12  1  0
  3 13  1  0
 12 13  1  0
  4 14  1  0
  8 15  1  0
 14 15  2  0
 12 16  2  0
 14 16  1  0
 13 17  2  0
 15 17  1  0
 11 18  1  0
  5 19  1  0
  9 19  1  0
 10 19  1  0
 16 20  1  0
 18 21  2  0
 18 22  1  0
 17 23  1  0
 19 23  1  0
M  END
> <Source_Id>
29946

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5'-carboxy-alpha-chromanol"

> <Canonical_Smiles>
CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(=O)O

> <MMDid>
41610

> <Molecular_Formula>
C19H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.19876

$$$$

  SciTegic01210911002D

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  8  1  0
  7  9  1  0
  6 10  1  0
  7 12  1  0
 11 13  1  0
  1 15  1  0
  8 15  1  0
  9 15  2  0
  2 16  1  0
 10 16  2  0
  3 17  1  0
  4 18  1  0
 17 18  2  0
 11 19  1  0
 14 19  1  0
 14 20  2  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 16 22  1  0
  5 23  1  0
 12 23  1  0
 13 23  1  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 21 27  1  0
 23 27  1  0
M  END
> <Source_Id>
29947

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9'-carboxy-gama-tocotrienol"

> <Canonical_Smiles>
CC(=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)CCC=C(C)C(=O)O

> <MMDid>
41611

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  5 10  1  0
  9 11  1  0
  1 13  1  0
  6 13  2  0
  7 13  1  0
  2 14  1  0
  3 15  1  0
 14 15  2  0
  9 16  1  0
 12 16  1  0
 12 17  2  0
 14 17  1  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
  4 20  1  0
 10 20  1  0
 11 20  1  0
 17 21  1  0
 18 22  2  0
 18 23  1  0
 19 24  1  0
 20 24  1  0
M  END
> <Source_Id>
29948

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7'-carboxy-gama-tocotrienol"

> <Canonical_Smiles>
CC(=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)CCC(=O)O

> <MMDid>
41612

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2 10  1  0
  9 10  1  0
  3 11  1  0
  5 12  1  0
 11 12  2  0
  6 13  1  0
  9 14  2  0
 11 14  1  0
 15 16  1  0
 15 17  1  0
 10 18  2  0
 12 18  1  0
 16 19  1  0
 19 20  1  1
 17 21  1  0
  4 22  1  0
  7 22  1  0
  8 22  1  0
 13 23  2  0
 14 24  1  0
 15 25  1  1
 16 26  1  1
 17 27  1  1
 20 28  2  0
 20 29  1  0
 13 30  1  0
 21 30  1  1
 19 31  1  0
 21 31  1  0
 18 32  1  0
 22 32  1  0
M  END
> <Source_Id>
29949

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"alpha-CEHC-glucuronide"

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O[C@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)C(=O)O)CCc2c(C)c1O

> <MMDid>
41613

> <Molecular_Formula>
C22H30O10

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.1839

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  1  0
  1  9  1  0
  2 10  1  0
  9 10  2  0
  4 11  1  0
  8 11  1  0
  8 12  2  0
  9 12  1  0
  5 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 11 17  2  0
 15 18  1  0
 18 19  1  1
 16 20  1  0
  3 21  1  0
  6 21  1  0
  7 21  1  0
 12 22  1  0
 13 23  2  0
 14 24  1  1
 15 25  1  1
 16 26  1  1
 19 27  2  0
 19 28  1  0
 13 29  1  0
 20 29  1  1
 18 30  1  0
 20 30  1  0
 17 31  1  0
 21 31  1  0
M  END
> <Source_Id>
29950

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"gama-CEHC-glucuronide"

> <Canonical_Smiles>
Cc1c(C)c2OC(C)(CCC(=O)O[C@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)C(=O)O)CCc2cc1O

> <MMDid>
41614

> <Molecular_Formula>
C21H28O10

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.16825

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  8 15  1  0
 14 16  1  0
 17  1  1  1
  9 17  1  0
 11 17  1  0
 18  2  1  1
 10 18  1  0
 12 18  1  0
  3 19  1  0
  4 20  1  0
 19 20  1  0
  5 21  1  0
 14 22  1  0
 21 22  2  0
 13 23  1  0
 19 24  2  0
 21 24  1  0
 20 25  2  0
 22 25  1  0
  6 26  1  0
 15 26  1  0
 16 26  1  0
 23 27  2  0
 23 28  1  0
 24 29  1  0
 25 30  1  0
 26 30  1  0
M  END
> <Source_Id>
29951

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11'-carboxy-alpha-chromanol"

> <Canonical_Smiles>
C[C@@H](CCC[C@@H](C)CCC(=O)O)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <MMDid>
41615

> <Molecular_Formula>
C26H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.30831

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  8 10  1  0
  7 11  1  0
  8 13  1  0
 12 14  1  0
 15  1  1  1
  9 15  1  0
 10 15  1  0
  2 16  1  0
 11 16  1  0
  3 17  1  0
  4 18  1  0
 17 18  1  0
  5 19  1  0
 12 20  1  0
 19 20  2  0
 17 21  2  0
 19 21  1  0
 18 22  2  0
 20 22  1  0
 16 23  1  0
  6 24  1  0
 13 24  1  0
 14 24  1  0
 21 25  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
M  END
> <Source_Id>
29952

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9'-carboxy-alpha-chromanol"

> <Canonical_Smiles>
C[C@@H](CCCC(C)C(=O)O)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <MMDid>
41616

> <Molecular_Formula>
C24H38O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
390.27701

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  4  5  1  0
  1  8  1  0
  4  9  1  0
  7  9  2  0
  2 10  1  0
  6 10  2  0
  6 11  1  0
  9 11  1  0
  3 12  1  0
 11 12  2  0
  5 13  1  0
  8 13  2  0
  7 14  1  0
 12 14  1  0
  8 15  1  0
 10 19  1  0
 16 20  1  0
 17 20  2  0
 18 20  2  0
 19 20  1  0
M  END
> <Source_Id>
29953

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-sulfatoxy-N-acetylserotonin"

> <Canonical_Smiles>
CC(=NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12)O

> <MMDid>
41617

> <Molecular_Formula>
C12H14N2O5S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.062344

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  2  1  1
  6  3  1  1
  2  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  2  0
  6 10  1  0
  5 11  1  0
  8 11  2  0
  3 12  1  0
  4 13  1  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
M  END
> <Source_Id>
29955

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-acetyl-seryl-aspartate"

> <Canonical_Smiles>
CC(=N[C@@H](CO)C(=N[C@H](CC(=O)O)C(=O)O)O)O

> <MMDid>
41618

> <Molecular_Formula>
C9H14N2O7

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.080103

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  8 10  1  0
  9 11  1  1
  6 12  1  0
  8 13  1  1
  7 14  1  0
  9 14  1  0
 10 14  1  0
 10 15  2  0
 11 16  2  0
 11 17  1  0
M  END
> <Source_Id>
29956

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"lysyl-proline"

> <Canonical_Smiles>
NCCCC[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)O

> <MMDid>
41619

> <Molecular_Formula>
C11H21N3O3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.158292

$$$$

  SciTegic01210911002D

 57 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  8  9  1  0
  1 14  1  0
  4 14  2  0
 15 10  1  1
  6 16  1  0
  5 17  1  0
 15 20  1  0
 19 20  1  0
 18 22  2  0
 18 23  1  0
 21 24  1  0
 19 25  1  0
 14 26  1  0
  2 27  1  0
  3 27  1  0
 11 27  1  0
 21 27  1  0
 22 28  1  0
  8 29  1  0
 16 29  2  0
  7 30  1  0
 24 30  2  0
 12 31  2  0
 22 31  1  0
 12 32  1  0
 23 32  2  0
 13 33  2  0
 18 33  1  0
 13 34  1  0
 23 34  1  0
 25 34  1  1
 16 35  1  0
 17 36  2  0
 17 37  1  0
 19 38  1  1
 21 39  1  0
 24 40  1  0
 26 41  2  0
 10 49  1  0
 11 50  1  0
 15 51  1  0
 25 51  1  0
 20 52  1  1
 42 54  1  0
 43 54  1  0
 44 54  2  0
 52 54  1  0
 45 55  1  0
 46 55  2  0
 49 55  1  0
 53 55  1  0
 47 56  1  0
 48 56  2  0
 50 56  1  0
 53 56  1  0
  9 57  1  0
 26 57  1  0
M  END
> <Source_Id>
29957

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-methylglutaconyl-CoA"

> <Canonical_Smiles>
CC(=CCC(=O)O)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41620

> <Molecular_Formula>
C27H42N7O19P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
893.14691

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  1 24  1  0
  2 24  1  0
 10 24  1  0
 25  3  1  1
 11 25  1  0
 12 25  1  0
 26  4  1  1
 13 26  1  0
 14 26  1  0
 27  5  1  1
 15 28  1  0
 27 28  1  0
 29 20  1  1
 16 30  1  0
 29 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
 27 39  1  0
  6 40  1  0
  7 40  1  0
 21 40  1  0
 34 40  1  0
 35 41  1  0
 18 42  1  0
 30 42  2  0
 17 43  1  0
 37 43  2  0
 22 44  2  0
 35 44  1  0
 22 45  1  0
 36 45  2  0
 23 46  2  0
 31 46  1  0
 23 47  1  0
 36 47  1  0
 38 47  1  1
 28 48  1  1
 30 49  1  0
 32 50  1  1
 34 51  1  0
 37 52  1  0
 39 53  2  0
 20 61  1  0
 21 62  1  0
 29 63  1  0
 38 63  1  0
 33 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 19 69  1  0
 39 69  1  0
M  END
> <Source_Id>
29958

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(R)-hydroxy-pristanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](O)[C@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41621

> <Molecular_Formula>
C40H72N7O18P3S

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1063.386745

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 21  1  0
  2 21  1  0
  9 21  1  0
 22  3  1  1
 10 22  1  0
 11 22  1  0
 23  4  1  1
 12 23  1  0
 24 17  1  1
 13 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 23 34  1  0
  5 35  1  0
  6 35  1  0
 18 35  1  0
 29 35  1  0
 30 36  1  0
 15 37  1  0
 25 37  2  0
 14 38  1  0
 32 38  2  0
 19 39  2  0
 30 39  1  0
 19 40  1  0
 31 40  2  0
 20 41  2  0
 26 41  1  0
 20 42  1  0
 31 42  1  0
 33 42  1  1
 25 43  1  0
 27 44  1  1
 29 45  1  0
 32 46  1  0
 34 47  2  0
 17 55  1  0
 18 56  1  0
 24 57  1  0
 33 57  1  0
 28 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 16 63  1  0
 34 63  1  0
M  END
> <Source_Id>
29959

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2S,6R,10R)-trimethyl-hendecanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41622

> <Molecular_Formula>
C35H62N7O17P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
977.31358

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  2  0
 15 16  1  0
 17 18  1  0
  1 23  1  0
  2 23  1  0
  9 23  1  0
 24  3  1  1
 10 24  1  0
 11 24  1  0
 25  4  1  1
 12 25  1  0
 13 25  1  0
 26 19  1  1
 15 27  1  0
 14 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 20 37  1  0
 32 37  1  0
 33 38  1  0
 17 39  1  0
 27 39  2  0
 16 40  1  0
 35 40  2  0
 21 41  2  0
 33 41  1  0
 21 42  1  0
 34 42  2  0
 22 43  2  0
 29 43  1  0
 22 44  1  0
 34 44  1  0
 36 44  1  1
 27 45  1  0
 28 46  2  0
 30 47  1  1
 32 48  1  0
 35 49  1  0
 19 57  1  0
 20 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  1
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 18 65  1  0
 28 65  1  0
M  END
> <Source_Id>
29960

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)C=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41623

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 22  1  0
  2 22  1  0
  9 22  1  0
 23  3  1  1
 10 23  1  0
 11 23  1  0
 24  4  1  1
 12 24  1  0
 17 25  1  0
 24 25  1  0
 26 18  1  1
 13 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 19 37  1  0
 32 37  1  0
 33 38  1  0
 15 39  1  0
 27 39  2  0
 14 40  1  0
 35 40  2  0
 20 41  2  0
 33 41  1  0
 20 42  1  0
 34 42  2  0
 21 43  2  0
 29 43  1  0
 21 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  2  0
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 18 58  1  0
 19 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 16 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29961

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-(4R,8R,12R)-trimethyl-tridecanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)C(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41624

> <Molecular_Formula>
C37H64N7O18P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1019.324145

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 22  1  0
  2 22  1  0
  9 22  1  0
 23  3  1  1
 10 23  1  0
 11 23  1  0
 24  4  1  1
 12 24  1  0
 17 25  1  0
 24 25  1  0
 26 18  1  1
 13 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  5 37  1  0
  6 37  1  0
 19 37  1  0
 32 37  1  0
 33 38  1  0
 15 39  1  0
 27 39  2  0
 14 40  1  0
 35 40  2  0
 20 41  2  0
 33 41  1  0
 20 42  1  0
 34 42  2  0
 21 43  2  0
 29 43  1  0
 21 44  1  0
 34 44  1  0
 36 44  1  1
 25 45  1  1
 27 46  1  0
 28 47  2  0
 30 48  1  1
 32 49  1  0
 35 50  1  0
 18 58  1  0
 19 59  1  0
 26 60  1  0
 36 60  1  0
 31 61  1  1
 51 63  1  0
 52 63  1  0
 53 63  2  0
 61 63  1  0
 54 64  1  0
 55 64  2  0
 58 64  1  0
 62 64  1  0
 56 65  1  0
 57 65  2  0
 59 65  1  0
 62 65  1  0
 16 66  1  0
 28 66  1  0
M  END
> <Source_Id>
29962

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(R)-hydroxy-(4R,8R,12R)-trimethyl-tridecanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41625

> <Molecular_Formula>
C37H66N7O18P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1021.339795

$$$$

  SciTegic01210911002D

 63 65  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  1 21  1  0
  2 21  1  0
  9 21  1  0
 22  3  1  1
 10 22  1  0
 11 22  1  0
  4 23  1  0
 12 23  2  0
 24 17  1  1
 13 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 23 34  1  0
  5 35  1  0
  6 35  1  0
 18 35  1  0
 29 35  1  0
 30 36  1  0
 15 37  1  0
 25 37  2  0
 14 38  1  0
 32 38  2  0
 19 39  2  0
 30 39  1  0
 19 40  1  0
 31 40  2  0
 20 41  2  0
 26 41  1  0
 20 42  1  0
 31 42  1  0
 33 42  1  1
 25 43  1  0
 27 44  1  1
 29 45  1  0
 32 46  1  0
 34 47  2  0
 17 55  1  0
 18 56  1  0
 24 57  1  0
 33 57  1  0
 28 58  1  1
 48 60  1  0
 49 60  1  0
 50 60  2  0
 58 60  1  0
 51 61  1  0
 52 61  2  0
 55 61  1  0
 59 61  1  0
 53 62  1  0
 54 62  2  0
 56 62  1  0
 59 62  1  0
 16 63  1  0
 34 63  1  0
M  END
> <Source_Id>
29963

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2S,6R,10R)-trimethyl-2E-hendecenoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC=C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41626

> <Molecular_Formula>
C35H60N7O17P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
975.29793

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  1 20  1  0
  2 20  1  0
  8 20  1  0
 21  3  1  1
  9 21  1  0
 10 21  1  0
  4 22  1  0
 11 23  1  0
 22 23  1  0
 24 16  1  1
 12 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 22 34  1  0
  5 35  1  0
  6 35  1  0
 17 35  1  0
 29 35  1  0
 30 36  1  0
 14 37  1  0
 25 37  2  0
 13 38  1  0
 32 38  2  0
 18 39  2  0
 30 39  1  0
 18 40  1  0
 31 40  2  0
 19 41  1  0
 26 41  1  0
 19 42  1  0
 31 42  1  0
 33 42  1  1
 23 43  2  0
 25 44  1  0
 27 45  1  1
 29 46  1  0
 32 47  1  0
 34 48  2  0
 16 56  1  0
 17 57  1  0
 24 58  1  0
 33 58  1  0
 28 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 15 64  1  0
 34 64  1  0
M  RAD  1  19   1
M  END
> <Source_Id>
29964

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-(2S,6R,10R)-trimethyl-hendecanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23

> <MMDid>
41627

> <Molecular_Formula>
C35H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.292845

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  1 20  1  0
  2 20  1  0
  8 20  1  0
 21  3  1  1
  9 21  1  0
 10 21  1  0
 22  4  1  1
 11 23  1  0
 22 23  1  0
 24 16  1  1
 12 25  1  0
 24 28  1  0
 27 28  1  0
 26 30  2  0
 26 31  1  0
 29 32  1  0
 27 33  1  0
 22 34  1  0
  5 35  1  0
  6 35  1  0
 17 35  1  0
 29 35  1  0
 30 36  1  0
 14 37  1  0
 25 37  2  0
 13 38  1  0
 32 38  2  0
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 30 39  1  0
 18 40  1  0
 31 40  2  0
 19 41  2  0
 26 41  1  0
 19 42  1  0
 31 42  1  0
 33 42  1  1
 23 43  1  1
 25 44  1  0
 27 45  1  1
 29 46  1  0
 32 47  1  0
 34 48  2  0
 16 56  1  0
 17 57  1  0
 24 58  1  0
 33 58  1  0
 28 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 15 64  1  0
 34 64  1  0
M  END
> <Source_Id>
29965

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(R)-hydroxy-(2S,6R,10)-trimethyl-hendecanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CC[C@@H](O)[C@H](C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41628

> <Molecular_Formula>
C35H62N7O18P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
993.308495

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
29966

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-12-oxo-LTB4"

> <Canonical_Smiles>
CCCCCC=CCC(=O)CCC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41629

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29967

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-20-dihydroxy-LTB4"

> <Canonical_Smiles>
OC(O)CCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41630

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210911002D

 27 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
 10 15  1  0
  9 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  1
 18 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 20 27  1  0
M  END
> <Source_Id>
29968

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-20-trihydroxy-leukotriene B4"

> <Canonical_Smiles>
O[C@H](CCC=CC=C[C@H](O)CCCC(=O)O)CC=CCCCCC(O)(O)O

> <MMDid>
41631

> <Molecular_Formula>
C20H34O7

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.230455

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  1  0
  8 13  2  0
 10 14  1  0
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 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-COOH-10,11-dihydro-LTB4"

> <Canonical_Smiles>
O[C@H](CCC=CC=C[C@H](O)CCCC(=O)O)CC=CCCCCC(=O)O

> <MMDid>
41632

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210911002D

 75 74  0  0  0  0            999 V2000
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 74 75  1  0
M  END
> <Source_Id>
29971

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dehydrodolichyl-P"

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C)C)C)C)C

> <MMDid>
41633

> <Molecular_Formula>
C70H115O4P

> <H_Count>
115

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1050.853297

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
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 37 45  1  0
 25 46  1  0
 38 46  2  0
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 33 47  1  0
 26 48  1  0
 38 48  1  0
 40 48  1  1
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 68 70  1  0
 62 71  1  0
 63 71  2  0
 65 71  1  0
 68 71  1  0
 20 72  1  0
 32 72  1  0
M  END
> <Source_Id>
29972

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-oxo-5(S),12(R)-dihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41634

> <Molecular_Formula>
C41H66N7O20P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1101.329625

$$$$

  SciTegic01210911002D

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 32 38  1  0
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  3 39  1  0
 23 39  1  0
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 35 40  1  0
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 62 68  1  0
 65 68  1  0
 20 69  1  0
 30 69  1  0
M  END
> <Source_Id>
29973

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S),10(R)-OH-octadeca-6-trans-4,12-cis-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41635

> <Molecular_Formula>
C39H64N7O19P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1059.31906

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  7  8  2  0
  6  9  2  0
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 14 17  1  0
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 17 20  1  1
 18 21  2  0
 18 22  1  0
M  END
> <Source_Id>
29974

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S),10(R)-OH-octadeca-6-trans-4,12-cis-trienoate"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC(=O)O

> <MMDid>
41636

> <Molecular_Formula>
C18H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.21441

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
  8 11  2  0
  9 12  1  0
 10 13  1  0
 11 15  1  0
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 22 23  1  0
 15 28  1  0
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 30 35  1  0
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 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
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 38 48  1  0
 40 48  1  1
 28 49  1  1
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 31 51  1  0
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 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 23 71  1  0
 32 71  1  0
M  END
> <Source_Id>
29975

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10,11-dihydro-LTB4-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41637

> <Molecular_Formula>
C41H68N7O19P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1087.35036

$$$$

  SciTegic01210911002D

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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 11 15  1  0
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 20 21  1  0
 22 23  1  0
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 16 28  1  0
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 18 29  1  0
 30 24  1  1
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 34 35  1  0
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 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 25 41  1  0
 36 41  1  0
 37 42  1  0
 22 43  1  0
 31 43  2  0
 21 44  1  0
 39 44  2  0
 26 45  2  0
 37 45  1  0
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 38 46  2  0
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 33 47  1  0
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 38 48  1  0
 40 48  1  1
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 29 50  1  1
 31 51  1  0
 32 52  2  0
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 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 23 71  1  0
 32 71  1  0
M  END
> <Source_Id>
29976

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(S),12(R)-dihydroxy-eicosa-2,8-trans-6,14-cis-tetraenoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)CC=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41638

> <Molecular_Formula>
C41H66N7O19P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1085.33471

$$$$

  SciTegic01210911002D

 72 74  0  0  0  0            999 V2000
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 30 23  1  1
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 35 67  1  1
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 68 70  1  0
 62 71  1  0
 63 71  2  0
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 68 71  1  0
 20 72  1  0
 32 72  1  0
M  END
> <Source_Id>
29977

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3(S),5(S),12(R)-trihydroxy-eicosa-8-trans-6,14-cis-trienoyl-CoA"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)CCC=CC=C[C@H](O)C[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41639

> <Molecular_Formula>
C41H68N7O20P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1103.345275

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  4  7  1  0
  5  8  1  0
  3  9  1  0
  6 11  1  0
  7 12  1  0
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 10 14  1  0
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 10 16  1  0
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 17 21  2  0
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 19 23  2  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
M  END
> <Source_Id>
29978

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-10,11-dihydro-20-COOH-LTB4"

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C=CC=CCCC(=O)CC=CCCCCC(=O)O

> <MMDid>
41640

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
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  9 11  1  0
 10 12  1  0
 13 14  1  0
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 12 17  1  0
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 20 26  1  1
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 22 28  1  0
 23 29  2  0
 23 30  1  0
 18 31  1  0
 21 31  1  0
M  END
> <Source_Id>
29979

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-oxo-leukotriene E4"

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCC=O)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
41641

> <Molecular_Formula>
C23H35NO6S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.21851

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  1  0
 17 18  1  0
 13 19  1  0
 20 14  1  1
 19 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  1  0
 18 24  1  1
 19 25  1  1
 21 26  2  0
 21 27  1  0
 22 28  2  0
 22 29  1  0
 23 30  2  0
 23 31  1  0
 17 32  1  0
 20 32  1  0
M  END
> <Source_Id>
29980

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-COOH-leukotriene E4"

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CCC=CCCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
41642

> <Molecular_Formula>
C23H35NO7S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
469.213425

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 13  1  0
 11 13  2  0
  7 14  1  0
 11 14  1  0
 15  4  1  1
 16  5  1  1
 15 16  1  0
 17  8  1  1
 15 17  1  0
  6 18  1  0
 12 19  1  0
 18 19  1  1
 20  1  1  1
  9 20  1  0
 13 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 16 21  1  0
 18 21  1  0
 14 22  2  0
 19 23  2  0
 12 27  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
 27 28  1  0
M  END
> <Source_Id>
29981

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-desoxycorticosterone sulfate"

> <Canonical_Smiles>
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]34C)[C@@H]1CC[C@H]2C(=O)COS(=O)(=O)O

> <MMDid>
41643

> <Molecular_Formula>
C21H30O6S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
410.176311

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 17 20  2  0
 13 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29982

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"androsterone sulfate"

> <Canonical_Smiles>
C[C@@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CCC4=O)OS(=O)(=O)O

> <MMDid>
41644

> <Molecular_Formula>
C19H30O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.181396

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
 12  3  1  1
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 13 20  2  0
 17 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
29983

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5alpha-dihydrotestosterone sulfate"

> <Canonical_Smiles>
C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@@H](CC[C@@H]34)OS(=O)(=O)O

> <MMDid>
41645

> <Molecular_Formula>
C19H30O5S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.181396

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
  3  6  1  0
  2  7  1  0
  4  8  1  0
  7  8  2  0
  6  9  1  0
  6 10  1  1
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 17  1  0
 14 18  1  0
 15 18  2  0
 16 18  2  0
 17 18  1  0
M  END
> <Source_Id>
29984

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-dopa 3-O-sulfate"

> <Canonical_Smiles>
N[C@H](Cc1ccc(O)c(OS(=O)(=O)O)c1)C(=O)O

> <MMDid>
41646

> <Molecular_Formula>
C9H11NO7S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
277.025625

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 P   0  0
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  3  4  1  0
  3  5  1  0
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  4  8  2  0
  6  9  1  0
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  5 11  1  0
  8 13  1  0
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 10 15  2  0
 12 16  1  0
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 21 22  1  0
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 29 23  1  1
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 34 35  1  0
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 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 24 41  1  0
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 37 42  1  0
 21 43  1  0
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 40 48  1  1
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 28 50  1  1
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 31 53  1  0
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 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 22 73  1  0
 32 73  1  0
M  END
> <Source_Id>
29985

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-CoA-20-oxo-leukotriene B4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O)O)O

> <MMDid>
41647

> <Molecular_Formula>
C41H64N7O21P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1115.30889

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
 11 26  1  0
 13 26  1  0
 12 27  1  0
 15 27  1  0
 14 28  1  0
 21 28  1  0
 29 22  1  1
 17 30  1  0
 16 31  1  0
 21 32  1  0
 29 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
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 38 46  2  0
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 38 48  1  0
 40 48  1  1
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 27 50  1  1
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 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
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 39 58  1  0
 22 66  1  0
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 40 68  1  0
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 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
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 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 20 74  1  0
 32 74  1  0
M  END
> <Source_Id>
29986

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18,20-dioxo-20-CoA-leukotriene B4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC(=O)CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O)O)O

> <MMDid>
41648

> <Molecular_Formula>
C41H62N7O22P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1129.288155

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
29987

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18-CoA-18-oxo-dinorleukotriene B4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O)O)O

> <MMDid>
41649

> <Molecular_Formula>
C39H60N7O21P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1087.27759

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
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  1  4  1  0
  2  5  1  0
  3  6  2  0
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  6 11  1  0
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 11 15  1  0
 10 16  1  0
 12 16  1  0
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 14 18  1  0
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 16 20  1  1
 17 21  2  0
 17 22  1  0
 18 23  2  0
 18 24  1  0
M  END
> <Source_Id>
29988

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"omega-carboxy-trinor-leukotriene B4"

> <Canonical_Smiles>
O[C@H](CCCC(=O)O)C=CC=CC=C[C@@H](O)CC=CCCC(=O)O

> <MMDid>
41650

> <Molecular_Formula>
C18H26O6

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.17294

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
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  3  5  1  0
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  5 11  1  0
  8 13  1  0
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 10 15  2  0
 12 16  1  0
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 21 22  1  0
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 29 23  1  1
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 34 35  1  0
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  1 41  1  0
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 24 41  1  0
 36 41  1  0
 37 42  1  0
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 40 48  1  1
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 30 51  1  0
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 39 57  1  0
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M  END
> <Source_Id>
29989

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18E-20-oxo-20-CoA-LTB4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C=CCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O)O)O

> <MMDid>
41651

> <Molecular_Formula>
C41H62N7O21P3S

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1113.29324

$$$$

  SciTegic01210911002D

 74 76  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  2  0
  7 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 17 18  1  0
 19 20  1  0
 11 26  1  0
 13 26  1  0
 12 27  1  0
 15 27  1  0
 14 28  1  0
 21 28  1  0
 29 22  1  1
 17 30  1  0
 16 31  1  0
 21 32  1  0
 29 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  1 41  1  0
  2 41  1  0
 23 41  1  0
 36 41  1  0
 37 42  1  0
 19 43  1  0
 30 43  2  0
 18 44  1  0
 39 44  2  0
 24 45  2  0
 37 45  1  0
 24 46  1  0
 38 46  2  0
 25 47  2  0
 33 47  1  0
 25 48  1  0
 38 48  1  0
 40 48  1  1
 26 49  1  1
 27 50  1  1
 28 51  1  1
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 22 66  1  0
 23 67  1  0
 29 68  1  0
 40 68  1  0
 35 69  1  1
 59 71  1  0
 60 71  1  0
 61 71  2  0
 69 71  1  0
 62 72  1  0
 63 72  2  0
 66 72  1  0
 70 72  1  0
 64 73  1  0
 65 73  2  0
 67 73  1  0
 70 73  1  0
 20 74  1  0
 32 74  1  0
M  END
> <Source_Id>
29990

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-CoA-20-oxo-18R-hydroxyleucotriene B4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C[C@@H](O)CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O)O)O

> <MMDid>
41652

> <Molecular_Formula>
C41H64N7O22P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1131.303805

$$$$

  SciTegic01210911002D

 77 79  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  2  0
 12 15  1  0
 11 16  1  0
 17 18  1  0
 19 20  1  0
 22 26  1  0
 13 27  1  0
 28 21  1  1
 29 14  1  1
 27 29  1  0
 17 30  1  0
 15 31  1  0
 16 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 23 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 19 45  1  0
 30 45  2  0
 18 46  1  0
 39 46  2  0
 24 47  2  0
 37 47  1  0
 24 48  1  0
 38 48  2  0
 25 49  2  0
 33 49  1  0
 25 50  1  0
 38 50  1  0
 40 50  1  1
 27 51  1  1
 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 41 59  2  0
 41 60  1  0
 21 68  1  0
 23 69  1  0
 28 70  1  0
 40 70  1  0
 35 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 20 76  1  0
 32 76  1  0
 22 77  1  0
 29 77  1  0
M  END
> <Source_Id>
29991

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CoA-omega-COOH-dinor-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41653

> <Molecular_Formula>
C42H65N8O22P3S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1190.286775

$$$$

  SciTegic01210911002D

 80 82  0  0  0  0            999 V2000
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  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
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  9 11  1  0
 10 13  1  0
 12 14  1  0
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 31 15  1  1
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  1 44  1  0
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 38 60  1  0
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 70 78  2  0
 72 78  1  0
 75 78  1  0
 20 79  1  0
 34 79  1  0
 23 80  1  0
 31 80  1  0
M  END
> <Source_Id>
29992

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CoA-20-COOH-18-oxo-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC(=O)CCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41654

> <Molecular_Formula>
C44H67N8O23P3S2

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1232.29734

$$$$

  SciTegic01210911002D

 79 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
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    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 14 15  1  0
 12 16  2  0
 14 17  1  0
 13 18  1  0
 19 20  1  0
 21 22  1  0
 24 28  1  0
 15 29  1  0
 30 23  1  1
 31 16  1  1
 29 31  1  0
 19 32  1  0
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 36 42  1  0
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  1 44  1  0
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 41 60  1  0
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 30 72  1  0
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 74 76  1  0
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 71 77  1  0
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 22 78  1  0
 34 78  1  0
 24 79  1  0
 31 79  1  0
M  END
> <Source_Id>
29993

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CoA-20-COOH-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCCCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41655

> <Molecular_Formula>
C44H69N8O22P3S2

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1218.318075

$$$$

  SciTegic01210911002D

 79 81  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
29994

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18E-20-oxo-20-CoA-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C=CCCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41656

> <Molecular_Formula>
C44H67N8O22P3S2

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1216.302425

$$$$

  SciTegic01210911002D

 80 82  0  0  0  0            999 V2000
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 31 80  1  0
M  END
> <Source_Id>
29995

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18(R)-hydroxy-20-oxo-20-CoA-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C[C@H](O)CCC=CCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41657

> <Molecular_Formula>
C44H69N8O23P3S2

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1234.31299

$$$$

  SciTegic01210911002D

 30 29  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 18 12  1  1
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 13 19  1  0
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 19 25  1  0
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 21 29  1  0
 15 30  1  0
 18 30  1  0
M  END
> <Source_Id>
29996

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18-carboxy-dinor-LTE4"

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CCC=CCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
41658

> <Molecular_Formula>
C21H31NO7S

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
441.182125

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  4  7  1  0
  5  7  1  0
  3  8  1  0
  6  8  2  0
  4  9  1  0
  6 10  1  0
  7 11  1  1
  8 15  1  0
 12 16  1  0
 13 16  2  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
29997

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"norepinephrine sulfate"

> <Canonical_Smiles>
NC[C@@H](O)c1ccc(O)c(OS(=O)(=O)O)c1

> <MMDid>
41659

> <Molecular_Formula>
C8H11NO6S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
249.03071

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  5  8  1  0
  6  8  1  0
  4  9  1  0
  7  9  2  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
  8 12  1  1
  9 16  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
29998

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"epinephrine sulfate"

> <Canonical_Smiles>
CNC[C@H](O)c1ccc(O)c(OS(=O)(=O)O)c1

> <MMDid>
41660

> <Molecular_Formula>
C9H13NO6S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
263.04636

$$$$

  SciTegic01210911002D

 78 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 11  1  0
 10 12  1  0
  9 13  2  0
 10 14  1  0
 15 16  1  0
 17 18  1  0
 11 25  1  0
 19 25  1  0
 21 26  1  0
 12 27  1  0
 28 20  1  1
 29 13  1  1
 27 29  1  0
 15 30  1  0
 14 31  1  0
 19 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 22 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 17 45  1  0
 30 45  2  0
 16 46  1  0
 39 46  2  0
 23 47  2  0
 37 47  1  0
 23 48  1  0
 38 48  2  0
 24 49  2  0
 33 49  1  0
 24 50  1  0
 38 50  1  0
 40 50  1  1
 25 51  2  0
 27 52  1  1
 30 53  1  0
 31 54  2  0
 31 55  1  0
 32 56  2  0
 34 57  1  1
 36 58  1  0
 39 59  1  0
 41 60  2  0
 41 61  1  0
 20 69  1  0
 22 70  1  0
 28 71  1  0
 40 71  1  0
 35 72  1  1
 62 74  1  0
 63 74  1  0
 64 74  2  0
 72 74  1  0
 65 75  1  0
 66 75  2  0
 69 75  1  0
 73 75  1  0
 67 76  1  0
 68 76  2  0
 70 76  1  0
 73 76  1  0
 18 77  1  0
 32 77  1  0
 21 78  1  0
 29 78  1  0
M  END
> <Source_Id>
29999

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16,18-oxo-18-CoA-dinor-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC(=O)CCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41661

> <Molecular_Formula>
C42H65N8O23P3S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1206.28169

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  5  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
  1 16  1  0
  7 16  1  0
  6 17  1  0
 13 18  1  0
 14 18  2  0
 15 18  2  0
 17 18  1  0
M  END
> <Source_Id>
30000

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-methoxy-4-hydroxymandelate sulfate"

> <Canonical_Smiles>
COc1cc(ccc1OS(=O)(=O)O)C(O)C(=O)O

> <MMDid>
41662

> <Molecular_Formula>
C9H10O8S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.009641

$$$$

  SciTegic01210911002D

 77 79  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 12 13  1  0
 10 14  2  0
 12 15  1  0
 11 16  2  0
 17 18  1  0
 19 20  1  0
 22 26  1  0
 13 27  1  0
 28 21  1  1
 29 14  1  1
 27 29  1  0
 17 30  1  0
 15 31  1  0
 16 32  1  0
 28 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
 26 41  1  0
  1 42  1  0
  2 42  1  0
 23 42  1  0
 36 42  1  0
 26 43  1  1
 37 44  1  0
 19 45  1  0
 30 45  2  0
 18 46  1  0
 39 46  2  0
 24 47  2  0
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 24 48  1  0
 38 48  2  0
 25 49  2  0
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 25 50  1  0
 38 50  1  0
 40 50  1  1
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 30 52  1  0
 31 53  2  0
 31 54  1  0
 32 55  2  0
 34 56  1  1
 36 57  1  0
 39 58  1  0
 41 59  2  0
 41 60  1  0
 21 68  1  0
 23 69  1  0
 28 70  1  0
 40 70  1  0
 35 71  1  1
 61 73  1  0
 62 73  1  0
 63 73  2  0
 71 73  1  0
 64 74  1  0
 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 20 76  1  0
 32 76  1  0
 22 77  1  0
 29 77  1  0
M  END
> <Source_Id>
30002

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16E-18-oxo-18-CoA-dinor-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C=CCCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41663

> <Molecular_Formula>
C42H65N8O22P3S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1190.286775

$$$$

  SciTegic01210911002D

 78 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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 10 12  1  0
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 10 14  1  0
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M  END
> <Source_Id>
30003

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"16(S)-hydroxy-18-oxo-18-CoA-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)C[C@@H](O)CCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41664

> <Molecular_Formula>
C42H67N8O23P3S2

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1208.29734

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
30004

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CoA-18-COOH-15E-dinor-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC=CCCC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41665

> <Molecular_Formula>
C42H65N8O22P3S2

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1190.286775

$$$$

  SciTegic01210911002D

 75 77  0  0  0  0            999 V2000
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M  END
> <Source_Id>
30005

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13E-tetranor-16-oxo-16-CoA-LTE4"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CC=CC=CC=CC=C[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O)O)O

> <MMDid>
41666

> <Molecular_Formula>
C40H61N8O22P3S2

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
8

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1162.255475

$$$$

  SciTegic01210911002D

 28 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
 13 14  1  0
  9 15  1  0
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 14 20  1  1
 15 21  1  1
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  2  0
 19 27  1  0
 13 28  1  0
 16 28  1  0
M  END
> <Source_Id>
30006

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13E-tetranor-16-carboxy-LTE4"

> <Canonical_Smiles>
N[C@H](CS[C@H](C=CC=CC=CC=CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O

> <MMDid>
41667

> <Molecular_Formula>
C19H27NO7S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
413.150825

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
  3 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
30007

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-hydroperoxyeicosa-8Z,11Z,13E-trienoate"

> <Canonical_Smiles>
CCCCCC(OO)C=CC=CCC=CCCCCCCC(=O)O

> <MMDid>
41668

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 15  9  1  1
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 15 24  1  0
 23 24  1  0
 18 25  1  0
 19 26  1  0
 25 26  1  0
M  END
> <Source_Id>
30008

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"prostaglandin G1"

> <Canonical_Smiles>
CCCCC[C@H](OO)C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
41669

> <Molecular_Formula>
C20H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.23554

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 18 14  1  1
 16 18  1  0
 19 14  1  1
 17 19  1  0
 11 20  1  0
 15 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 25  1  0
 24 25  1  0
M  END
> <Source_Id>
30009

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"prostaglandin H1"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2

> <MMDid>
41670

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  2  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30010

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(PGA2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1C(CC(=O)[C@H]1CC=CCCCC(=O)O)SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
41671

> <Molecular_Formula>
C30H47N3O10S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.298218

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  1  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30011

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(9-hydroxy-PGA2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](CC=CCCCC(=O)O)C(O)CC1SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
41672

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 10  1  1
 21 13  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  1  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30012

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(9-hydroxy-PGA1)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@@H]1[C@H](CCCCCCC(=O)O)C(O)CC1SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
41673

> <Molecular_Formula>
C30H51N3O10S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.329518

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 13 14  1  0
 12 15  1  0
 16  9  1  1
 12 16  1  0
 10 17  1  0
 13 17  1  0
 14 18  2  0
 16 18  1  0
 15 19  1  0
 18 19  1  0
 11 20  1  0
 17 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
30013

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"9-deoxy-delta12-PGD2"

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1[C@@H](CC=CCCCC(=O)O)CCC1=O

> <MMDid>
41674

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 12 14  1  0
 13 15  1  0
 19  9  1  1
 12 19  1  0
 10 20  1  0
 16 20  1  0
 13 21  1  0
 22 18  1  1
 14 23  1  0
 16 24  1  0
 15 25  1  0
 11 26  1  0
 17 27  1  0
 19 28  1  0
 23 28  1  0
 28 24  1  1
 22 29  1  0
 21 30  1  0
 21 31  1  1
 17 32  1  0
 29 32  2  0
 22 33  1  0
 25 33  2  0
 20 34  1  1
 23 35  2  0
 25 36  1  0
 26 37  2  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 24 44  1  0
M  END
> <Source_Id>
30014

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(9-deoxy-delta12-PGD2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)CC(SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@H]1[C@H](CC=CCCCC(=O)O)CCC1=O

> <MMDid>
41675

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 20 13  1  1
 21 10  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  2  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(PGJ2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)O)C(CC1=O)SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
41676

> <Molecular_Formula>
C30H47N3O10S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.298218

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 13 20  2  0
 21 10  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  2  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30016

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(9-deoxy-delta9,12-PGD2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1[C@@H](CC=CCCCC(=O)O)C(CC1=O)SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O

> <MMDid>
41677

> <Molecular_Formula>
C30H47N3O10S

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
641.298218

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  7  9  1  0
  6 10  1  0
  8 11  1  0
 12 14  1  0
 13 15  1  0
 19  9  1  1
 12 19  1  0
 10 20  1  0
 16 20  1  0
 13 21  1  0
 22 18  1  1
 14 23  1  0
 16 24  1  0
 15 25  1  0
 11 26  1  0
 17 27  1  0
 19 28  1  0
 23 28  1  0
 28 24  1  1
 22 29  1  0
 21 30  1  0
 21 31  1  1
 17 32  1  0
 29 32  2  0
 22 33  1  0
 25 33  2  0
 20 34  1  1
 23 35  1  0
 25 36  1  0
 26 37  2  0
 26 38  1  0
 27 39  2  0
 27 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 24 44  1  0
M  END
> <Source_Id>
30017

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)CC(SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H]1C(O)CC[C@H]1CC=CCCCC(=O)O

> <MMDid>
41678

> <Molecular_Formula>
C30H51N3O10S

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
645.329518

$$$$

  SciTegic01210911002D

 44 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
 14 15  1  0
  9 19  1  0
 12 19  1  0
 13 20  2  0
 21 10  1  1
 20 21  1  0
 14 22  1  0
 23 18  1  1
 16 24  1  0
 20 24  1  0
 16 25  1  0
 21 25  1  0
 15 26  1  0
 11 27  1  0
 17 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 17 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 19 34  1  1
 24 35  1  0
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 18 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30018

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-(11-OH-9-deoxy-delta9,12-PGD2)-glutathione"

> <Canonical_Smiles>
CCCCC[C@H](O)CC=C1C(O)CC(SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41679

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  4  7  2  0
  3  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 14 15  2  0
 10 16  1  0
 11 17  1  0
 14 17  1  0
 18 12  1  1
 15 19  1  0
 18 19  1  0
 13 20  1  0
 16 21  1  0
 17 22  1  1
 20 23  2  0
 20 24  1  0
 18 25  1  0
 19 25  1  0
M  END
> <Source_Id>
30020

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-OH-hepoxilin A3"

> <Canonical_Smiles>
OCCCCCC=CC[C@@H]1OC1C=C[C@H](O)CC=CCCCC(=O)O

> <MMDid>
41680

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 44 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 15 17  2  0
 16 18  1  0
 12 21  1  0
 15 21  1  0
 16 22  1  0
 23 20  1  1
 13 24  1  0
 25 17  1  1
 24 25  1  0
 18 26  1  0
 14 27  1  0
 19 28  1  0
 23 29  1  0
 22 30  1  0
 22 31  1  1
 19 32  1  0
 29 32  2  0
 23 33  1  0
 26 33  2  0
 21 34  1  1
 24 35  1  1
 26 36  1  0
 27 37  2  0
 27 38  1  0
 28 39  2  0
 28 40  1  0
 29 41  1  0
 30 42  2  0
 30 43  1  0
 20 44  1  0
 25 44  1  0
M  END
> <Source_Id>
30021

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"hepoxilin A3-C"

> <Canonical_Smiles>
CCCCCC=CC[C@@H](O)[C@@H](SC[C@@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)C=C[C@@H](O)CC=CCCCC(=O)O

> <MMDid>
41681

> <Molecular_Formula>
C30H49N3O10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
643.313868

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  3  7  2  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
30022

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12,20-DiHETE"

> <Canonical_Smiles>
OCCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)O

> <MMDid>
41682

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3  8  1  0
  5  8  1  0
  7  8  2  0
  4  9  1  0
  7 10  1  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
  6 11  1  0
  9 12  2  0
 10 13  2  0
M  END
> <Source_Id>
30023

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N,N-dimethyldopaminequinone"

> <Canonical_Smiles>
CN(C)CCC1=CC(=O)C(=O)C=C1

> <MMDid>
41683

> <Molecular_Formula>
C10H13NO2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
179.094629

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
30025

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-hydroperoxy-EPA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)OO

> <MMDid>
41684

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  9  1  0
  3 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 12 15  1  0
 13 16  1  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
M  END
> <Source_Id>
30027

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-oxo-(5Z,8Z,10E)-heptadecatrienoic acid"

> <Canonical_Smiles>
CCCCCC(=O)C=CC=CCC=CCCCC(=O)O

> <MMDid>
41685

> <Molecular_Formula>
C17H26O3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.188195

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
  8 14  1  0
  9 16  1  0
 15 17  1  0
  1 19  1  0
 10 19  2  0
 12 19  1  0
  2 20  1  0
 11 20  1  0
 13 20  2  0
  3 21  1  0
 14 21  2  0
  4 22  1  0
  5 23  1  0
 22 23  2  0
 15 24  1  0
 18 24  1  0
 18 25  2  0
 22 25  1  0
 23 26  1  0
 24 26  2  0
 21 27  1  0
  6 28  1  0
 16 28  1  0
 17 28  1  0
 25 29  1  0
 27 30  2  0
 27 31  1  0
 26 32  1  0
 28 32  1  0
M  END
> <Source_Id>
30028

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13'-carboxy-gama-tocotrienol"

> <Canonical_Smiles>
CC(=CCCC(=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1)C)CCC=C(C)C(=O)O

> <MMDid>
41686

> <Molecular_Formula>
C28H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.29266

$$$$

  SciTegic01210911002D

 23 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 18 15  1  1
 19 16  1  1
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 19 23  1  0
M  END
> <Source_Id>
30031

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"leukotriene A5"

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC(=O)O

> <MMDid>
41687

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
  3 16  2  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
30032

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15(S)-hydroperoxy-EPE"

> <Canonical_Smiles>
CCC=C[C@H](OO)C=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41688

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  1
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30033

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15(R)-HEPE"

> <Canonical_Smiles>
CCC=CC[C@@H](O)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41689

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
30034

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"leukotriene B5"

> <Canonical_Smiles>
CCC=CCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41690

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
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 20 23  1  0
M  END
> <Source_Id>
30035

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-HEPE"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)O

> <MMDid>
41691

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

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0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210911002D

 43 42  0  0  0  0            999 V2000
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 25 43  1  0
M  END
> <Source_Id>
30036

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"leukotriene C5"

> <Canonical_Smiles>
CCC=CCC=CCC=CC=CC=C[C@@H](SC[C@H](N=C(O)CC[C@@H](N)C(=O)O)C(=NCC(=O)O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
41692

> <Molecular_Formula>
C30H45N3O9S

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.287653

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  2  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
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 12 13  2  0
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 24 25  1  0
M  END
> <Source_Id>
30038

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"PGH3"

> <Canonical_Smiles>
CCC=CC[C@@H](O)C=C[C@@H]1[C@@H]2C[C@@H](OO2)[C@H]1CC=CCCCC(=O)O

> <MMDid>
41693

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
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 11 13  2  0
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 17 19  1  0
 18 20  1  0
 19 21  1  1
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 20 23  1  0
M  END
> <Source_Id>
30039

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18R-HEPE"

> <Canonical_Smiles>
CC[C@H](O)C=CC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41694

> <Molecular_Formula>
C20H30O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

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0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.219495

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 12  1  0
  3 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  2  0
 15 18  1  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
30040

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15(R)-hydroperoxy-EPE"

> <Canonical_Smiles>
CCC=CC[C@@H](OO)C=CC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41695

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
30041

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-oxo-PGE1"

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
41696

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
30042

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13,14-dihydro-15-oxo-PGE1"

> <Canonical_Smiles>
CCCCCC(=O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
41697

> <Molecular_Formula>
C20H34O5

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.240625

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
30043

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13,14-dihydro-PGE1"

> <Canonical_Smiles>
CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)O

> <MMDid>
41698

> <Molecular_Formula>
C20H36O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
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0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Rb_Count>
0

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0

> <Y_Count>
0

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0

> <Nb_Count>
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0

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0

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0

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0

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0

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0

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0

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0

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0

> <I_Count>
0

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0

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0

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0

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0

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0

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0

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0

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0

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0

> <Eu_Count>
0

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0

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0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

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0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
356.256275

$$$$

  SciTegic01210911002D

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  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  3  9  1  0
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 19 22  1  1
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
30044

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,15-DiHETE"

> <Canonical_Smiles>
CCCCC[C@H](O)C=CC=CCC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41699

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  6  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 15  2  0
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 13 18  1  0
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 15 19  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  1
 19 22  2  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
30045

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-oxo-12(S)-hydroxy-eicosa-6E,8Z,10E,14Z-tetraenoate"

> <Canonical_Smiles>
CCCCCC=CC[C@H](O)C=CC=CC=CC(=O)CCCC(=O)O

> <MMDid>
41700

> <Molecular_Formula>
C20H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.21441

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
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 12 13  2  0
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 16 10  1  1
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 18 13  1  1
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 11 19  1  0
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 17 22  1  1
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 20 25  2  0
 18 26  1  0
 20 26  1  0
M  END
> <Source_Id>
30046

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-dehydro-15-keto-TXB2"

> <Canonical_Smiles>
CCCCCC(=O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
41701

> <Molecular_Formula>
C20H30O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

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0

> <Na_Count>
0

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0

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0

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0

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0

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0

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0

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0

> <K_Count>
0

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0

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0

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0

> <V_Count>
0

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0

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0

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0

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0

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0

> <Cu_Count>
0

> <Zn_Count>
0

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0

> <Ge_Count>
0

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0

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0

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0

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0

> <Rb_Count>
0

> <Sr_Count>
0

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0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

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0

> <Eu_Count>
0

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0

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0

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0

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0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

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0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

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0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

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0

> <Bi_Count>
0

> <Po_Count>
0

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0

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0

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0

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0

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0

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0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.20424

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
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 12 15  1  0
 16 10  1  1
 14 17  1  0
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 18 13  1  1
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 11 19  1  0
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 15 21  2  0
 17 22  1  1
 19 23  2  0
 19 24  1  0
 20 25  2  0
 18 26  1  0
 20 26  1  0
M  END
> <Source_Id>
30047

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"11-dehydro-13,14-dihydro-15-oxo-TXB2"

> <Canonical_Smiles>
CCCCCC(=O)CC[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
41702

> <Molecular_Formula>
C20H32O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.21989

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  2  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 18 14  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
30048

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(S),6(S)-epoxy-15(R)-HEPE"

> <Canonical_Smiles>
CCC=CC[C@H](O)C=CC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)O

> <MMDid>
41703

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 13  2  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
  2 17  1  0
 13 17  1  0
 18 14  1  1
 19 15  1  1
 18 19  1  0
 16 20  1  0
 17 21  1  1
 20 22  2  0
 20 23  1  0
 18 24  1  0
 19 24  1  0
M  END
> <Source_Id>
30049

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,6-epoxy,18R-HEPE"

> <Canonical_Smiles>
CC[C@H](O)C=CC=CCC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)O

> <MMDid>
41704

> <Molecular_Formula>
C20H28O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.19876

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30050

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-oxo-EPE"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CC=CC(=O)CCCC(=O)O

> <MMDid>
41705

> <Molecular_Formula>
C20H28O3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.203845

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  2  0
  6  9  1  0
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  8 12  1  0
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 10 14  2  0
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 20 25  1  0
M  END
> <Source_Id>
30051

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-epi-lipoxin A5"

> <Canonical_Smiles>
CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O

> <MMDid>
41706

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 O   0  0
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  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  3  8  2  0
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 19 23  1  1
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 20 25  1  0
M  END
> <Source_Id>
30052

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"15-epi-lipoxin B5"

> <Canonical_Smiles>
CCC=CC[C@@H](O)[C@H](O)C=CC=CC=CC=C[C@H](O)CCCC(=O)O

> <MMDid>
41707

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  2  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
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 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
30053

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"20-hydroxy-leukotriene B5"

> <Canonical_Smiles>
OCC\C=C/C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)O

> <MMDid>
41708

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

 33 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  9 15  1  0
 10 17  1  0
 16 18  1  0
  1 19  1  0
 11 19  2  0
 13 19  1  0
  2 20  1  0
 12 20  1  0
 14 20  2  0
  3 21  1  0
 15 21  2  0
  4 22  1  0
  5 23  1  0
 22 23  1  0
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 16 25  1  0
 24 25  2  0
 22 26  2  0
 24 26  1  0
 23 27  2  0
 25 27  1  0
 21 28  1  0
  7 29  1  0
 17 29  1  0
 18 29  1  0
 26 30  1  0
 28 31  2  0
 28 32  1  0
 27 33  1  0
 29 33  1  0
M  END
> <Source_Id>
30055

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13'-carboxy-alpha-tocotrienol"

> <Canonical_Smiles>
CC(=CCCC(=CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C)CCC=C(C)C(=O)O

> <MMDid>
41709

> <Molecular_Formula>
C29H42O4

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.30831

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
  3 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
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 15 18  1  0
 16 19  1  0
 18 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
30056

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"14,15-DiHETE"

> <Canonical_Smiles>
CCCCCC(O)C(O)C=CC=CC=CCC=CCCCC(=O)O

> <MMDid>
41710

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  8  1  0
  4  9  2  0
 10  6  1  1
  3 11  1  0
  9 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
 10 15  1  0
  8 16  1  0
  8 17  1  1
  4 18  1  0
  7 18  2  0
  5 19  1  0
 15 19  2  0
  7 20  1  0
  9 20  1  0
 10 21  1  0
 12 21  2  0
 12 22  1  0
 13 23  2  0
 13 24  1  0
 14 25  2  0
 14 26  1  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
  6 30  1  0
 11 30  1  0
M  END
> <Source_Id>
30057

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-[2-carboxy-1-(1H-imidazol-4-yl)ethyl]glutathione"

> <Canonical_Smiles>
N[C@H](CCC(=N[C@H](CSC(CC(=O)O)c1cnc[nH]1)C(=NCC(=O)O)O)O)C(=O)O

> <MMDid>
41711

> <Molecular_Formula>
C16H23N5O8S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.126736

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30058

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-HETrE"

> <Canonical_Smiles>
CCCCCC=CCC(O)CCC=CCC=CCCCC(=O)O

> <MMDid>
41712

> <Molecular_Formula>
C20H34O3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.250795

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  2  0
  4 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30059

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"13-HETE"

> <Canonical_Smiles>
CCCCCC=CC(O)C=CCC=CCC=CCCCC(=O)O

> <MMDid>
41713

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 13  1  0
 12 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30060

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-HETE"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC(=O)O

> <MMDid>
41714

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  9  2  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30061

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"10-HETE"

> <Canonical_Smiles>
CCCCCC=CCC=CC(O)C=CCC=CCCCC(=O)O

> <MMDid>
41715

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  2 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"18-HETE"

> <Canonical_Smiles>
CCC(O)CCC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41716

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  1  0
  2 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30063

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"17-HETE"

> <Canonical_Smiles>
CCCC(O)CC=CCC=CCC=CCC=CCCCC(=O)O

> <MMDid>
41717

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  2  0
  9 15  1  0
 12 15  1  0
 16 10  1  1
 17 13  1  1
 16 17  1  0
 14 18  1  0
 16 18  1  0
 14 19  1  0
 17 19  1  0
 11 20  1  0
 15 21  2  0
 18 22  2  0
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
30076

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate"

> <Canonical_Smiles>
CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O

> <MMDid>
41718

> <Molecular_Formula>
C20H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.209325

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  5 10  1  0
  8 11  2  0
  9 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  2  0
 19 16  1  1
 17 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 19 24  1  0
 23 24  1  0
M  END
> <Source_Id>
30077

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12R-Hydroperoxyeicosatetraenoate"

> <Canonical_Smiles>
CCCCCCCC[C@H](CCC=CC=CC=CC=CC(=O)O)OO

> <MMDid>
41719

> <Molecular_Formula>
C20H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.23006

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  5 10  1  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 20 23  1  0
M  END
> <Source_Id>
30078

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12 hydroxy arachidonic acid"

> <Canonical_Smiles>
CCCCCC=CCC(=CCC=CCC=CCCCC(=O)O)O

> <MMDid>
41720

> <Molecular_Formula>
C20H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.235145

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  2  0
M  END
> <Source_Id>
30081

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,4 dihydroxy nitrophenol"

> <Canonical_Smiles>
Oc1ccc(cc1O)N(=O)=O

> <MMDid>
41721

> <Molecular_Formula>
C6H5NO4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.021859

$$$$

  SciTegic01210911002D

 60 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 39 40  1  0
 41 42  1  0
  1 44  1  0
  2 44  1  0
 21 44  2  0
  3 45  1  0
 22 45  1  0
 23 45  2  0
  4 46  1  0
 24 46  1  0
 25 46  2  0
  5 47  1  0
 26 47  1  0
 27 47  2  0
  6 48  1  0
 28 48  1  0
 29 48  2  0
  7 49  1  0
 30 49  1  0
 31 49  2  0
  8 50  1  0
 32 50  1  0
 33 50  2  0
  9 51  1  0
 34 51  1  0
 35 51  2  0
 10 52  1  0
 36 52  1  0
 37 52  2  0
 11 53  1  0
 38 53  1  0
 39 53  2  0
 40 54  1  0
 43 54  2  0
 41 55  2  0
 43 55  1  0
 42 56  2  0
 54 56  1  0
 55 57  1  0
 56 58  1  0
 57 59  1  0
 57 60  2  0
M  END
> <Source_Id>
30084

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Decaprenyl-4-hydroxybenzoate"

> <Canonical_Smiles>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1cc(ccc1O)C(=O)O)C)C)C)C)C)C)C)C)C)C

> <MMDid>
41722

> <Molecular_Formula>
C57H86O3

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
57

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.657695

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  1  0
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  END
> <Source_Id>
30085

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-3-Hydroxybutanoyl-CoA"

> <Canonical_Smiles>
C[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41723

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 13 33  1  0
 15 34  1  0
 16 35  2  0
 18 36  1  1
 20 37  1  1
 23 38  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 24 48  1  0
 19 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 16 54  1  0
M  END
> <Source_Id>
30086

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-Hydroxybutanoyl-CoA"

> <Canonical_Smiles>
C[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41724

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210911002D

 54 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
 13  1  1  1
  8 13  1  0
 14  9  1  1
  4 15  1  0
 14 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
 13 24  1  0
  2 25  1  0
  3 25  1  0
 10 25  1  0
 19 25  1  0
 20 26  1  0
  6 27  1  0
 15 27  2  0
  5 28  1  0
 22 28  2  0
 11 29  2  0
 20 29  1  0
 11 30  1  0
 21 30  2  0
 12 31  2  0
 16 31  1  0
 12 32  1  0
 21 32  1  0
 23 32  1  1
  8 33  1  0
 15 34  1  0
 17 35  1  1
 19 36  1  0
 22 37  1  0
 24 38  2  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 23 48  1  0
 18 49  1  1
 39 51  1  0
 40 51  1  0
 41 51  2  0
 49 51  1  0
 42 52  1  0
 43 52  2  0
 46 52  1  0
 50 52  1  0
 44 53  1  0
 45 53  2  0
 47 53  1  0
 50 53  1  0
  7 54  1  0
 24 54  1  0
M  END
> <Source_Id>
30087

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-3-Hydroxyisobutyryl-CoA"

> <Canonical_Smiles>
C[C@@H](CO)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41725

> <Molecular_Formula>
C25H42N7O18P3S

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
853.151995

$$$$

  SciTegic01210911002D

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  7  1  0
  6  8  1  0
 13  9  1  1
  3 14  1  0
  4 15  1  0
 13 18  1  0
 17 18  1  0
 16 20  2  0
 16 21  1  0
 19 22  1  0
 17 23  1  0
  1 24  1  0
  2 24  1  0
 10 24  1  0
 19 24  1  0
 20 25  1  0
  6 26  1  0
 14 26  2  0
  5 27  1  0
 22 27  2  0
 11 28  2  0
 20 28  1  0
 11 29  1  0
 21 29  2  0
 12 30  2  0
 16 30  1  0
 12 31  1  0
 21 31  1  0
 23 31  1  1
  7 32  1  0
 14 33  1  0
 15 34  2  0
 17 35  1  1
 19 36  1  1
 22 37  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 23 47  1  0
 18 48  1  1
 38 50  1  0
 39 50  1  0
 40 50  2  0
 48 50  1  0
 41 51  1  0
 42 51  2  0
 45 51  1  0
 49 51  1  0
 43 52  1  0
 44 52  2  0
 46 52  1  0
 49 52  1  0
  8 53  1  0
 15 53  1  0
M  END
> <Source_Id>
30088

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Hydroxypropionyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC(=O)CCO)O)O

> <MMDid>
41726

> <Molecular_Formula>
C24H40N7O18P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
839.136345

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 20 21  1  0
 17 27  1  0
 22 27  1  0
 28 23  1  1
 18 29  1  0
 22 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 24 39  1  0
 34 39  1  0
 35 40  1  0
 20 41  1  0
 29 41  2  0
 19 42  1  0
 37 42  2  0
 25 43  2  0
 35 43  1  0
 25 44  1  0
 36 44  2  0
 26 45  2  0
 31 45  1  0
 26 46  1  0
 36 46  1  0
 38 46  1  1
 27 47  2  0
 29 48  1  0
 30 49  2  0
 32 50  1  1
 34 51  1  1
 37 52  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 38 62  1  0
 33 63  1  1
 53 65  1  0
 54 65  1  0
 55 65  2  0
 63 65  1  0
 56 66  1  0
 57 66  2  0
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 64 66  1  0
 58 67  1  0
 59 67  2  0
 61 67  1  0
 64 67  1  0
 21 68  1  0
 30 68  1  0
M  END
> <Source_Id>
30089

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxooctadecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41727

> <Molecular_Formula>
C39H68N7O18P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1047.355445

$$$$

  SciTegic01210911002D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 28 29  1  0
 25 35  1  0
 30 35  1  0
 36 31  1  1
 26 37  1  0
 30 38  1  0
 36 41  1  0
 40 41  1  0
 39 43  2  0
 39 44  1  0
 42 45  1  0
 40 46  1  0
  2 47  1  0
  3 47  1  0
 32 47  1  0
 42 47  1  0
 43 48  1  0
 28 49  1  0
 37 49  2  0
 27 50  1  0
 45 50  2  0
 33 51  2  0
 43 51  1  0
 33 52  1  0
 44 52  2  0
 34 53  2  0
 39 53  1  0
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 44 54  1  0
 46 54  1  1
 35 55  2  0
 37 56  1  0
 38 57  2  0
 40 58  1  1
 42 59  1  1
 45 60  1  0
 31 68  1  0
 32 69  1  0
 36 70  1  0
 46 70  1  0
 41 71  1  1
 61 73  1  0
 62 73  1  0
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 71 73  1  0
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 65 74  2  0
 68 74  1  0
 72 74  1  0
 66 75  1  0
 67 75  2  0
 69 75  1  0
 72 75  1  0
 29 76  1  0
 38 76  1  0
M  END
> <Source_Id>
30090

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxohexacosyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41728

> <Molecular_Formula>
C47H84N7O18P3S

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
47

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1159.480645

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 13 23  1  0
 18 23  1  0
 24 19  1  1
 14 25  1  0
 18 26  1  0
 24 29  1  0
 28 29  1  0
 27 31  2  0
 27 32  1  0
 30 33  1  0
 28 34  1  0
  2 35  1  0
  3 35  1  0
 20 35  1  0
 30 35  1  0
 31 36  1  0
 16 37  1  0
 25 37  2  0
 15 38  1  0
 33 38  2  0
 21 39  2  0
 31 39  1  0
 21 40  1  0
 32 40  2  0
 22 41  2  0
 27 41  1  0
 22 42  1  0
 32 42  1  0
 34 42  1  1
 23 43  2  0
 25 44  1  0
 26 45  2  0
 28 46  1  1
 30 47  1  1
 33 48  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 34 58  1  0
 29 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 17 64  1  0
 26 64  1  0
M  END
> <Source_Id>
30091

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Oxotetradecanoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41729

> <Molecular_Formula>
C35H60N7O18P3S

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.292845

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  4  6  1  0
  5  7  2  0
  3  8  1  0
  4 10  2  0
  5 10  1  0
  9 10  1  0
  6 11  2  0
  7 11  1  0
  8 13  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 12 16  1  0
 11 19  1  0
 14 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
30093

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4 hydroxy tolbutamide"

> <Canonical_Smiles>
CCCCN=C(O)NS(=O)(=O)c1ccc(CO)cc1

> <MMDid>
41730

> <Molecular_Formula>
C12H18N2O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
286.098729

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  6 13  1  0
 10 14  1  0
 11 14  2  0
 12 14  2  0
 13 14  1  0
M  END
> <Source_Id>
30094

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Nitrophenyl sulfate"

> <Canonical_Smiles>
OS(=O)(=O)Oc1ccc(cc1)N(=O)=O

> <MMDid>
41731

> <Molecular_Formula>
C6H5NO6S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.98376

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  7  5  1  1
  3  8  1  0
  9 10  1  0
  7 11  1  0
  1 12  1  0
  2 12  1  0
  6 12  1  0
  9 12  1  0
  4 13  1  0
 10 13  2  0
  7 14  1  0
  8 14  2  0
  8 15  1  0
  9 16  1  1
 10 17  1  0
 11 18  2  0
 11 19  1  0
  6 23  1  0
 20 23  1  0
 21 23  1  0
 22 23  2  0
  5 24  1  0
M  END
> <Source_Id>
30095

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-((R)-4-Phosphopantothenoyl)-L-cysteine"

> <Canonical_Smiles>
CC(C)(CP(=O)(O)O)[C@@H](O)C(=NCCC(=N[C@@H](CS)C(=O)O)O)O

> <MMDid>
41732

> <Molecular_Formula>
C12H23N2O8PS

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.091276

$$$$

  SciTegic01210911002D

 33 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  1  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
  4 14  1  0
  5 15  1  0
 14 15  1  0
  8 16  1  0
 14 16  1  0
  6 17  1  0
 18 19  1  0
 18 20  1  0
 19 21  1  0
 21 22  1  1
 20 23  1  0
 24  1  1  1
  9 24  1  0
 12 24  1  0
 16 24  1  0
 25  2  1  1
 10 25  1  0
 15 25  1  0
 17 25  1  0
 13 26  2  0
 18 27  1  1
 19 28  1  1
 20 29  1  1
 22 30  2  0
 22 31  1  0
 17 32  1  1
 23 32  1  1
 21 33  1  0
 23 33  1  0
M  END
> <Source_Id>
30098

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5alpha-Dihydrotestosterone glucuronide"

> <Canonical_Smiles>
C[C@]12CCC(=O)CC1CCC3C2CC[C@]4(C)[C@@H](CCC34)O[C@@H]5O[C@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

> <MMDid>
41733

> <Molecular_Formula>
C25H38O8

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.25667

$$$$

  SciTegic01210911002D

 68 70  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
  1 17  2  0
  2 17  1  0
  3 18  2  0
  4 18  1  0
 15 19  1  0
 16 19  1  0
  5 20  1  0
  7 21  1  0
  6 22  1  0
  9 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 30 31  2  0
 17 32  1  0
 30 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 39 40  2  0
 15 41  1  0
 18 41  1  0
 16 42  2  0
 31 42  1  0
 19 43  2  0
 30 43  1  0
 20 44  1  0
 26 44  2  0
 21 45  1  0
 25 45  2  0
 22 46  1  0
 28 46  2  0
 23 47  1  0
 27 47  2  0
 24 48  1  0
 32 48  1  0
 31 49  1  0
 39 49  1  0
 33 50  2  0
 39 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  2  0
 29 56  1  0
 32 57  2  0
 33 58  1  0
 34 59  2  0
 34 60  1  0
 35 61  2  0
 35 62  1  0
 36 63  2  0
 36 64  1  0
 37 65  2  0
 37 66  1  0
 38 67  2  0
 38 68  1  0
M  END
> <Source_Id>
30100

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"pentaglutamyl folate (DHF)"

> <Canonical_Smiles>
OC(=O)CCC(N=C(O)CCC(N=C(O)CCC(N=C(O)CCC(N=C(O)CCC(NC(=O)c1ccc(NCc2cnc3NC(=N)N=C(O)c3n2)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

> <MMDid>
41734

> <Molecular_Formula>
C39H47N11O18

> <H_Count>
47

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
11

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
957.310059

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
  9 21  2  0
 20 22  2  0
  7 23  1  0
 11 23  1  0
  8 24  1  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 16 26  1  0
 20 26  1  0
 18 27  2  0
 20 27  1  0
  9 28  1  0
 12 28  1  0
 15 28  1  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
30101

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Formiminotetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=N)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
41735

> <Molecular_Formula>
C20H24N8O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.181882

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
30102

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Formyltetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CCC(NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
41736

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
30103

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Oxoproline"

> <Canonical_Smiles>
OC(=O)C1CCC(=N1)O

> <MMDid>
41737

> <Molecular_Formula>
C5H7NO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
129.042594

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  4  8  2  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  6 16  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 16 17  1  0
M  END
> <Source_Id>
30105

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-L-glutamyl 5-phosphate"

> <Canonical_Smiles>
CC(=N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O)O

> <MMDid>
41738

> <Molecular_Formula>
C7H12NO8P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
269.030056

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  6  3  1  1
  6  7  1  0
  5  8  2  0
  6  8  1  0
  4  9  2  0
  5 10  1  0
  7 11  2  0
  7 12  1  0
M  END
> <Source_Id>
30106

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-L-glutamate 5-semialdehyde"

> <Canonical_Smiles>
CC(=N[C@@H](CCC=O)C(=O)O)O

> <MMDid>
41739

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  4  2  1  1
  4  6  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  3  9  2  0
  5  9  1  1
  2 10  1  0
  3 11  1  0
  6 12  1  1
  7 13  1  1
  4 17  1  0
  8 17  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 18 19  1  0
M  END
> <Source_Id>
30107

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-D-glucosamine 1-phosphate"

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(=O)(O)O)O

> <MMDid>
41740

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  8  1  0
  4  9  2  0
  5  9  1  0
  2 10  2  0
  4 11  1  0
  6 12  1  1
  7 13  1  1
  8 14  1  1
  3 18  1  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  1  0
M  END
> <Source_Id>
30110

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetyl-D-mannosamine 6-phosphate"

> <Canonical_Smiles>
CC(=N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)O

> <MMDid>
41741

> <Molecular_Formula>
C8H16NO9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.056271

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  2 11  1  0
 10 11  1  0
  4 12  2  0
  7 12  1  1
  4 13  1  0
  5 14  1  1
  6 15  1  1
  8 16  1  1
 10 17  2  0
 10 18  1  0
 11 19  1  0
  3 23  1  0
  9 24  1  1
 11 24  1  0
 20 25  1  0
 21 25  1  0
 22 25  2  0
 23 25  1  0
M  END
> <Source_Id>
30111

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Acetylneuraminate 9-phosphate"

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O)O

> <MMDid>
41742

> <Molecular_Formula>
C11H20NO12P

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
389.072316

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <Source_Id>
30114

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"adrenic acid"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O

> <MMDid>
41743

> <Molecular_Formula>
C22H36O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.27153

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
30115

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"adrenyl coenzyme A"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41744

> <Molecular_Formula>
C43H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1081.37618

$$$$

  SciTegic01210911002D

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  4  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  1 10  1  0
  3 10  2  0
  3 11  1  0
  5 11  1  0
  8 11  1  0
  6 12  1  1
  7 13  1  1
  2 17  1  0
  4 18  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
M  END
> <Source_Id>
30119

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-amino-1-(5-phospho-D-ribosyl)imidazole"

> <Canonical_Smiles>
Nc1cncn1C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O

> <MMDid>
41745

> <Molecular_Formula>
C8H14N3O7P

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.056939

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
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  4  5  1  0
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 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
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 33 47  1  0
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 38 48  1  0
 40 48  1  1
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 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
30123

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"arachidyl coenzyme A"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41746

> <Molecular_Formula>
C41H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1061.40748

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
M  END
> <Source_Id>
30126

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Ascorbate"

> <Canonical_Smiles>
OC[C@H](O)[C@H]1OC(=O)C(=C1O)O

> <MMDid>
41747

> <Molecular_Formula>
C6H8O6

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.03209

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
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 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
30129

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cervonyl coenzyme A"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41748

> <Molecular_Formula>
C43H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1077.34488

$$$$

  SciTegic01210911002D

 81 87  0  0  0  0            999 V2000
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 76 78  1  0
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 70 79  2  0
 73 79  1  0
 77 79  1  0
 71 80  1  0
 72 80  2  0
 74 80  1  0
 77 80  1  0
 17 81  1  0
 45 81  1  0
M  RAD  1  24   1
M  END
> <Source_Id>
30133

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA"

> <Canonical_Smiles>
C[C@H](CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)N2[C]Nc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@H]6C[C
@H](O)[C@]45C

> <MMDid>
41749

> <Molecular_Formula>
C49H80N7O21P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
7

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1227.43409

$$$$

  SciTegic01210911002D

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  4  5  1  0
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  6  7  1  0
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  8  9  2  0
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 36 37  1  0
 35 39  2  0
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 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
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 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
30134

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"clupanodonyl CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41750

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 11  2  0
  7 11  1  0
 12  8  1  1
 10 12  1  0
 13  9  1  1
 10 14  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  1
  1 18  1  0
 12 18  1  0
 13 18  1  0
 16 19  2  0
 17 20  2  0
  2 21  1  0
 17 21  1  0
 14 22  1  0
 16 22  1  0
M  END
> <Source_Id>
30135

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"cocaine"

> <Canonical_Smiles>
COC(=O)[C@H]1C(C[C@H]2CC[C@H]1N2C)OC(=O)c3ccccc3

> <MMDid>
41751

> <Molecular_Formula>
C17H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
303.147059

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  6  4  1  1
  5  6  1  0
  1  7  1  0
  3  8  1  0
  7 10  2  0
  7 11  1  0
  9 11  2  0
  2 12  1  0
  8 12  1  1
  9 12  1  0
  5 13  1  0
  9 14  1  0
  4 20  1  0
  6 21  1  0
  8 21  1  0
 15 23  1  0
 16 23  1  0
 17 23  2  0
 22 23  1  0
 18 24  1  0
 19 24  2  0
 20 24  1  0
 22 24  1  0
M  END
> <Source_Id>
30138

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dCDP"

> <Canonical_Smiles>
OC1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)O)N2C=CC(=N)N=C2O

> <MMDid>
41752

> <Molecular_Formula>
C9H15N3O10P2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.023271

$$$$

  SciTegic01210911002D

 71 73  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 32 28  1  1
 24 33  1  0
 23 34  1  0
 32 37  1  0
 36 37  1  0
 35 39  2  0
 35 40  1  0
 38 41  1  0
 36 42  1  0
  2 43  1  0
  3 43  1  0
 29 43  1  0
 38 43  1  0
 39 44  1  0
 26 45  1  0
 33 45  2  0
 25 46  1  0
 41 46  2  0
 30 47  2  0
 39 47  1  0
 30 48  1  0
 40 48  2  0
 31 49  2  0
 35 49  1  0
 31 50  1  0
 40 50  1  0
 42 50  1  1
 33 51  1  0
 34 52  2  0
 36 53  1  1
 38 54  1  1
 41 55  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 42 65  1  0
 37 66  1  1
 56 68  1  0
 57 68  1  0
 58 68  2  0
 66 68  1  0
 59 69  1  0
 60 69  2  0
 63 69  1  0
 67 69  1  0
 61 70  1  0
 62 70  2  0
 64 70  1  0
 67 70  1  0
 27 71  1  0
 34 71  1  0
M  END
> <Source_Id>
30140

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"docosa-4,7,10,13,16-pentaenoyl coenzyme A"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41753

> <Molecular_Formula>
C43H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1079.36053

$$$$

  SciTegic01210911002D

 69 71  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 30 26  1  1
 22 31  1  0
 21 32  1  0
 30 35  1  0
 34 35  1  0
 33 37  2  0
 33 38  1  0
 36 39  1  0
 34 40  1  0
  2 41  1  0
  3 41  1  0
 27 41  1  0
 36 41  1  0
 37 42  1  0
 24 43  1  0
 31 43  2  0
 23 44  1  0
 39 44  2  0
 28 45  2  0
 37 45  1  0
 28 46  1  0
 38 46  2  0
 29 47  2  0
 33 47  1  0
 29 48  1  0
 38 48  1  0
 40 48  1  1
 31 49  1  0
 32 50  2  0
 34 51  1  1
 36 52  1  0
 39 53  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 40 63  1  0
 35 64  1  1
 54 66  1  0
 55 66  1  0
 56 66  2  0
 64 66  1  0
 57 67  1  0
 58 67  2  0
 61 67  1  0
 65 67  1  0
 59 68  1  0
 60 68  2  0
 62 68  1  0
 65 68  1  0
 25 69  1  0
 32 69  1  0
M  END
> <Source_Id>
30151

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dihomo-gamma-linolenyl coenzyme A"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41754

> <Molecular_Formula>
C41H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
41

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1055.36053

$$$$

  SciTegic01210911002D

 60 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
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  6  8  1  0
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 11 12  1  0
 13 14  1  0
  1 19  1  0
  2 19  1  0
  7 19  1  0
  3 20  1  0
  8 20  1  0
  9 20  1  0
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 23 60  1  0
M  END
> <Source_Id>
30152

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4,8 dimethylnonanoyl-CoA"

> <Canonical_Smiles>
CC(C)CCCC(C)CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41755

> <Molecular_Formula>
C32H56N7O17P3S

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
935.26663

$$$$

  SciTegic01210911002D

 35 37  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
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  4  6  2  0
  7  2  1  1
  3  8  1  0
  9  5  1  1
  8  9  1  0
  3 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 13 15  1  0
 14 17  2  0
 16 17  1  0
  4 18  1  0
 10 18  1  1
 16 18  1  0
  8 19  1  1
 11 20  2  0
 12 21  1  1
 13 22  1  1
 14 23  1  0
 16 24  2  0
  5 29  1  0
  7 30  1  0
 15 30  1  0
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 10 31  1  0
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 26 34  2  0
 29 34  1  0
 33 34  1  0
 27 35  1  0
 28 35  2  0
 32 35  1  0
 33 35  1  0
M  END
> <Source_Id>
30155

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"dTDP-4-dehydro-6-deoxy-D-glucose"

> <Canonical_Smiles>
C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=NC3=O)O)[C@H](O)[C@@H](O)C1=O

> <MMDid>
41756

> <Molecular_Formula>
C16H24N2O15P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.065197

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 25  1  0
 24 25  1  0
 23 26  1  0
 22 27  1  0
  2 28  1  0
  3 28  1  0
  4 28  1  0
 24 28  1  0
 26 29  2  0
 26 30  1  0
 27 31  2  0
 25 32  1  0
 27 32  1  0
M  END
> <Source_Id>
30157

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Eicosatetranoyl carnitine"

> <Canonical_Smiles>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC(=O)O)CN(C)(C)C

> <MMDid>
41757

> <Molecular_Formula>
C27H46NO4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
448.342684

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source_Id>
30158

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"elaidic acid"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCC(=O)O

> <MMDid>
41758

> <Molecular_Formula>
C18H34O2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.25588

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  2  0
  5 10  1  1
  6 11  1  1
  2 15  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  1  0
M  END
> <Source_Id>
30161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Fructose 1-phosphate"

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O

> <MMDid>
41759

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  1  0
  1  7  1  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  8  9  2  0
  3 10  1  0
  8 10  1  0
  4 11  1  0
  6 12  2  0
  9 12  1  0
  6 13  1  0
  7 14  1  0
 10 15  2  0
M  END
> <Source_Id>
30162

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Formyl-5-hydroxykynurenamine"

> <Canonical_Smiles>
NCCC(=O)c1cc(O)ccc1N=CO

> <MMDid>
41760

> <Molecular_Formula>
C10H12N2O3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.084793

$$$$

  SciTegic01210911002D

 50 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
 12  7  1  1
  3 13  1  0
 12 16  1  0
 15 16  1  0
 14 18  2  0
 14 19  1  0
 17 20  1  0
 15 21  1  0
  1 22  1  0
  2 22  1  0
  8 22  1  0
 17 22  1  0
 18 23  1  0
  5 24  1  0
 13 24  2  0
  4 25  1  0
 20 25  2  0
  9 26  2  0
 18 26  1  0
  9 27  1  0
 19 27  2  0
 10 28  2  0
 14 28  1  0
 10 29  1  0
 19 29  1  0
 21 29  1  1
 11 30  2  0
 13 31  1  0
 15 32  1  1
 17 33  1  1
 20 34  1  0
  7 42  1  0
  8 43  1  0
 12 44  1  0
 21 44  1  0
 16 45  1  1
 35 47  1  0
 36 47  1  0
 37 47  2  0
 45 47  1  0
 38 48  1  0
 39 48  2  0
 42 48  1  0
 46 48  1  0
 40 49  1  0
 41 49  2  0
 43 49  1  0
 46 49  1  0
  6 50  1  0
 11 50  1  0
M  END
> <Source_Id>
30164

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Formyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)[C@@H](O)C(=NCCC(=NCCSC=O)O)O

> <MMDid>
41761

> <Molecular_Formula>
C22H36N7O17P3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
795.11013

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 14  1  0
  6 14  1  0
  6 15  1  1
 11 16  1  0
 12 16  1  0
 13 16  2  0
 15 16  1  0
M  END
> <Source_Id>
30168

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Glucose 1-phosphate"

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
41762

> <Molecular_Formula>
C6H13O9P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
260.029722

$$$$

  SciTegic01210911002D

 65 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 19  1  0
 20 21  1  0
 22 26  1  0
 18 27  1  0
 17 28  1  0
 26 31  1  0
 30 31  1  0
 29 33  2  0
 29 34  1  0
 32 35  1  0
 30 36  1  0
  2 37  1  0
  3 37  1  0
 23 37  1  0
 32 37  1  0
 33 38  1  0
 20 39  1  0
 27 39  2  0
 19 40  1  0
 35 40  2  0
 24 41  2  0
 33 41  1  0
 24 42  1  0
 34 42  2  0
 25 43  2  0
 29 43  1  0
 25 44  1  0
 34 44  1  0
 36 44  1  0
 27 45  1  0
 28 46  2  0
 30 47  1  0
 32 48  1  0
 35 49  1  0
 22 57  1  0
 23 58  1  0
 26 59  1  0
 36 59  1  0
 31 60  1  0
 50 62  1  0
 51 62  1  0
 52 62  2  0
 60 62  1  0
 53 63  1  0
 54 63  2  0
 57 63  1  0
 61 63  1  0
 55 64  1  0
 56 64  2  0
 58 64  1  0
 61 64  1  0
 21 65  1  0
 28 65  1  0
M  END
> <Source_Id>
30176

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hexadecenoyl-CoA (n-C16:1CoA)"

> <Canonical_Smiles>
CCCCCCCCCCCCC\C=C\C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41763

> <Molecular_Formula>
C37H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1003.32923

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  END
> <Source_Id>
30181

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Iduronate"

> <Canonical_Smiles>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
41764

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  4  5  2  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 12  1  0
  8 13  2  0
  9 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 12 18  1  0
 13 18  1  0
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 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  1  1
 19 23  1  1
 20 24  2  0
 20 25  1  0
M  END
> <Source_Id>
30183

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"w-hydroxyl leukotriene B4"

> <Canonical_Smiles>
OCCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@H](O)CCCC(=O)O

> <MMDid>
41765

> <Molecular_Formula>
C20H32O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.224975

$$$$

  SciTegic01210911002D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 13 16  2  0
 14 17  1  0
 19 20  1  0
 15 21  1  0
 22 16  1  1
 21 22  1  0
 17 23  1  0
 18 24  1  0
 20 25  1  0
 20 26  1  1
 18 27  1  0
 25 27  2  0
 21 28  1  1
 23 29  2  0
 23 30  1  0
 24 31  2  0
 24 32  1  0
 25 33  1  0
 19 34  1  0
 22 34  1  0
M  END
> <Source_Id>
30184

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Leukotriene D4"

> <Canonical_Smiles>
CCCCCC=CCC=CC=CC=C[C@@H](SC[C@H](N)C(=NCC(=O)O)O)[C@@H](O)CCCC(=O)O

> <MMDid>
41766

> <Molecular_Formula>
C25H40N2O6S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.260709

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 24 28  1  0
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  0
 29 47  1  0
 30 48  2  0
 32 49  1  0
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  0
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
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 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
30186

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"linoelaidyl coenzyme A"

> <Canonical_Smiles>
CCCCCC=CCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41767

> <Molecular_Formula>
C39H66N7O17P3S

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1029.34488

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
30188

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"alpha-Linolenoyl-CoA"

> <Canonical_Smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41768

> <Molecular_Formula>
C39H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1027.32923

$$$$

  SciTegic01210911002D

 56 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  1  0
  1 13  1  0
  8 13  2  0
 14  9  1  1
  4 15  1  0
  8 16  1  0
 14 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
 13 25  1  0
  2 26  1  0
  3 26  1  0
 10 26  1  0
 20 26  1  0
 21 27  1  0
  6 28  1  0
 15 28  2  0
  5 29  1  0
 23 29  2  0
 11 30  2  0
 21 30  1  0
 11 31  1  0
 22 31  2  0
 12 32  2  0
 17 32  1  0
 12 33  1  0
 22 33  1  0
 24 33  1  1
 15 34  1  0
 16 35  2  0
 16 36  1  0
 18 37  1  1
 20 38  1  1
 23 39  1  0
 25 40  2  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 24 50  1  0
 19 51  1  1
 41 53  1  0
 42 53  1  0
 43 53  2  0
 51 53  1  0
 44 54  1  0
 45 54  2  0
 48 54  1  0
 52 54  1  0
 46 55  1  0
 47 55  2  0
 49 55  1  0
 52 55  1  0
  7 56  1  0
 25 56  1  0
M  END
> <Source_Id>
30194

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mesaconyl-CoA"

> <Canonical_Smiles>
CC(=CC(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41769

> <Molecular_Formula>
C26H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
879.13126

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
 12  7  1  1
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 16 22  1  0
 13 23  1  0
 17 23  1  0
 16 24  1  0
 20 24  1  0
 18 25  2  0
 20 25  1  0
  8 26  1  0
  9 26  1  0
 11 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
 14 28  2  0
 14 29  1  0
 17 30  2  0
 18 31  1  0
 19 32  2  0
 19 33  1  0
M  END
> <Source_Id>
30202

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10-Methylenetetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N2C[C@H]3CNC4=C(N3C2)C(=NC(=N)N4)O)C(=O)O

> <MMDid>
41770

> <Molecular_Formula>
C20H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
457.170983

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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  6  7  1  0
 12  1  1  1
 13  8  1  1
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 16 17  1  0
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 16 22  1  0
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 12 24  1  0
  2 25  1  0
  3 25  1  0
  9 25  1  0
 18 25  1  0
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 21 28  2  0
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 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  7 55  1  0
 24 55  1  0
M  END
> <Source_Id>
30203

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(R)-Methylmalonyl-CoA"

> <Canonical_Smiles>
C[C@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41771

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  6  7  1  0
 12  1  1  1
 13  8  1  1
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 18 21  1  0
 16 22  1  0
 12 23  1  0
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  2 25  1  0
  3 25  1  0
  9 25  1  0
 18 25  1  0
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 21 28  2  0
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 20 32  1  0
 22 32  1  1
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  8 47  1  0
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 50 52  1  0
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 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  7 55  1  0
 24 55  1  0
M  END
> <Source_Id>
30204

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-Methylmalonyl-CoA"

> <Canonical_Smiles>
C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41772

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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 10 13  1  0
 11 14  1  0
 13 15  1  0
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 15 20  1  0
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  7 24  2  0
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 20 27  1  0
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 19 28  1  0
 21 28  1  0
 13 29  1  0
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  5 40  1  0
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 10 42  1  0
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 40 47  1  0
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 38 48  1  0
 39 48  2  0
 41 48  1  0
 45 48  1  0
M  END
> <Source_Id>
30205

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinamide adenine dinucleotide phosphate - reduced"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(C(O)C4O)N5C=CCC(=C5)C(=N)O)C(O)C3OP(=O)(O)O

> <MMDid>
41773

> <Molecular_Formula>
C21H30N7O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
745.091109

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  6  7  2  0
  4  8  1  0
  5  8  1  0
  4  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
M  END
> <Source_Id>
30207

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Norepinephrine"

> <Canonical_Smiles>
NCC(O)c1ccc(O)c(O)c1

> <MMDid>
41774

> <Molecular_Formula>
C8H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
169.073894

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
30209

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nervonic acid"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O

> <MMDid>
41775

> <Molecular_Formula>
C24H46O2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.34978

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 30 34  1  0
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  0
 35 53  1  0
 36 54  2  0
 38 55  1  0
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  0
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
30210

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"nervonyl coenzyme A"

> <Canonical_Smiles>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41776

> <Molecular_Formula>
C45H80N7O17P3S

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1115.45443

$$$$

  SciTegic01210911002D

 67 69  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 22 23  1  0
 28 24  1  1
 20 29  1  0
 19 30  1  0
 28 33  1  0
 32 33  1  0
 31 35  2  0
 31 36  1  0
 34 37  1  0
 32 38  1  0
  2 39  1  0
  3 39  1  0
 25 39  1  0
 34 39  1  0
 35 40  1  0
 22 41  1  0
 29 41  2  0
 21 42  1  0
 37 42  2  0
 26 43  2  0
 35 43  1  0
 26 44  1  0
 36 44  2  0
 27 45  2  0
 31 45  1  0
 27 46  1  0
 36 46  1  0
 38 46  1  1
 29 47  1  0
 30 48  2  0
 32 49  1  1
 34 50  1  0
 37 51  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 38 61  1  0
 33 62  1  1
 52 64  1  0
 53 64  1  0
 54 64  2  0
 62 64  1  0
 55 65  1  0
 56 65  2  0
 59 65  1  0
 63 65  1  0
 57 66  1  0
 58 66  2  0
 60 66  1  0
 63 66  1  0
 23 67  1  0
 30 67  1  0
M  END
> <Source_Id>
30213

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"trans-Octadec-2-enoyl-CoA"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41777

> <Molecular_Formula>
C39H68N7O17P3S

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1031.36053

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
  6 10  2  0
  6 11  1  0
M  END
> <Source_Id>
30219

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Procollagen 5-hydroxy-L-lysine"

> <Canonical_Smiles>
NCC(O)CCC(N)C(=O)O

> <MMDid>
41778

> <Molecular_Formula>
C6H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
162.100443

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  END
> <Source_Id>
30220

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Protoheme"

> <Canonical_Smiles>
[Fe].CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)O

> <MMDid>
41779

> <Molecular_Formula>
C34H34FeN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.1976208

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  2  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
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 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  END
> <Source_Id>
30224

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Protoporphyrin"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C=C)c5C)C(=C4C)C=C)c(C)c3CCC(=O)O

> <MMDid>
41780

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210911002D

 64 66  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 25 21  1  1
 17 26  1  0
 16 27  1  0
 25 30  1  0
 29 30  1  0
 28 32  2  0
 28 33  1  0
 31 34  1  0
 29 35  1  0
  2 36  1  0
  3 36  1  0
 22 36  1  0
 31 36  1  0
 32 37  1  0
 19 38  1  0
 26 38  2  0
 18 39  1  0
 34 39  2  0
 23 40  2  0
 32 40  1  0
 23 41  1  0
 33 41  2  0
 24 42  2  0
 28 42  1  0
 24 43  1  0
 33 43  1  0
 35 43  1  1
 26 44  1  0
 27 45  2  0
 29 46  1  1
 31 47  1  1
 34 48  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 35 58  1  0
 30 59  1  1
 49 61  1  0
 50 61  1  0
 51 61  2  0
 59 61  1  0
 52 62  1  0
 53 62  2  0
 56 62  1  0
 60 62  1  0
 54 63  1  0
 55 63  2  0
 57 63  1  0
 60 63  1  0
 20 64  1  0
 27 64  1  0
M  END
> <Source_Id>
30227

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"pentadecanoyl Coenzyme A"

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41781

> <Molecular_Formula>
C36H64N7O17P3S

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
991.32923

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  2  0
  3 13  2  0
  4 13  1  0
 11 13  1  0
  5 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
  7 18  1  0
 11 18  1  0
M  END
> <Source_Id>
30230

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Ribosylnicotinamide"

> <Canonical_Smiles>
OCC1OC(C(O)C1O)N2=CC=CC(=C2)C(=N)O

> <MMDid>
41782

> <Molecular_Formula>
C11H15N2O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.098098

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  3  9  2  0
  4 10  1  1
  5 11  1  1
  6 12  1  1
  7 13  1  1
  2 17  1  0
 14 18  1  0
 15 18  1  0
 16 18  2  0
 17 18  1  0
M  END
> <Source_Id>
30232

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sedoheptulose 7-phosphate"

> <Canonical_Smiles>
OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

> <MMDid>
41783

> <Molecular_Formula>
C7H15O10P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.040287

$$$$

  SciTegic01210911002D

 55 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
 13  9  1  1
  5 14  1  0
  3 15  1  0
  4 16  1  0
 13 19  1  0
 18 19  1  0
 17 21  2  0
 17 22  1  0
 20 23  1  0
 18 24  1  0
  1 25  1  0
  2 25  1  0
 10 25  1  0
 20 25  1  0
 21 26  1  0
  7 27  1  0
 14 27  2  0
  6 28  1  0
 23 28  2  0
 11 29  2  0
 21 29  1  0
 11 30  1  0
 22 30  2  0
 12 31  2  0
 17 31  1  0
 12 32  1  0
 22 32  1  0
 24 32  1  1
 14 33  1  0
 15 34  2  0
 15 35  1  0
 16 36  2  0
 18 37  1  1
 20 38  1  0
 23 39  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 24 49  1  0
 19 50  1  1
 40 52  1  0
 41 52  1  0
 42 52  2  0
 50 52  1  0
 43 53  1  0
 44 53  2  0
 47 53  1  0
 51 53  1  0
 45 54  1  0
 46 54  2  0
 48 54  1  0
 51 54  1  0
  8 55  1  0
 16 55  1  0
M  END
> <Source_Id>
30236

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Succinyl-CoA"

> <Canonical_Smiles>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=NCCC(=NCCSC(=O)CCC(=O)O)O)O

> <MMDid>
41784

> <Molecular_Formula>
C25H40N7O19P3S

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
7

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.13126

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
30241

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosahexaenoyl coenzyme A"

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41785

> <Molecular_Formula>
C45H70N7O17P3S

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1105.37618

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
30242

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosapentaenoic acid, n-3"

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
41786

> <Molecular_Formula>
C24H38O2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.28718

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
30245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosatetraenoyl coenzyme A"

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41787

> <Molecular_Formula>
C45H74N7O17P3S

> <H_Count>
74

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1109.40748

$$$$

  SciTegic01210911002D

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  2  4  1  0
  3  5  1  0
  4  5  1  0
  6  9  1  0
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  7 17  1  0
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M  END
> <Source_Id>
30246

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrahydrobiopterin-4a-carbinolamine"

> <Canonical_Smiles>
CC(O)C(O)C1CN=C2NC(=N)N=C(O)C2(O)N1

> <MMDid>
41788

> <Molecular_Formula>
C9H15N5O4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
257.112405

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
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 11  7  1  1
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 12  5  1  1
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 18 32  1  0
M  END
> <Source_Id>
30248

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,6,7,8-Tetrahydrofolate"

> <Canonical_Smiles>
OC(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
41789

> <Molecular_Formula>
C19H23N7O6

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
7

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
445.170983

$$$$

  SciTegic01210911002D

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 22  1  0
 17 24  2  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 20 25  2  0
 21 25  1  0
 22 25  1  0
 23 25  1  0
  7 26  1  0
 11 26  1  0
M  END
> <Source_Id>
30250

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamine diphosphate"

> <Canonical_Smiles>
CC1=NC=C(CN2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(=N)N1

> <MMDid>
41790

> <Molecular_Formula>
C12H19N4O7P2S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
425.044971

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 24  1  0
 17 27  2  0
 18 27  1  0
 19 27  1  0
 25 27  1  0
 20 28  1  0
 21 28  2  0
 24 28  1  0
 26 28  1  0
 22 29  2  0
 23 29  1  0
 25 29  1  0
 26 29  1  0
  7 30  1  0
 11 30  1  0
M  END
> <Source_Id>
30251

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamin triphosphate"

> <Canonical_Smiles>
CC1=NC=C(CN2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=N)N1

> <MMDid>
41791

> <Molecular_Formula>
C12H20N4O10P3S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
505.011303

$$$$

  SciTegic01210911002D

 73 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
 34 30  1  1
 26 35  1  0
 25 36  1  0
 34 39  1  0
 38 39  1  0
 37 41  2  0
 37 42  1  0
 40 43  1  0
 38 44  1  0
  2 45  1  0
  3 45  1  0
 31 45  1  0
 40 45  1  0
 41 46  1  0
 28 47  1  0
 35 47  2  0
 27 48  1  0
 43 48  2  0
 32 49  2  0
 41 49  1  0
 32 50  1  0
 42 50  2  0
 33 51  2  0
 37 51  1  0
 33 52  1  0
 42 52  1  0
 44 52  1  1
 35 53  1  0
 36 54  2  0
 38 55  1  1
 40 56  1  0
 43 57  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 44 67  1  0
 39 68  1  1
 58 70  1  0
 59 70  1  0
 60 70  2  0
 68 70  1  0
 61 71  1  0
 62 71  2  0
 65 71  1  0
 69 71  1  0
 63 72  1  0
 64 72  2  0
 66 72  1  0
 69 72  1  0
 29 73  1  0
 36 73  1  0
M  END
> <Source_Id>
30255

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"tetracosanoyl-CoA  (n-C24:0CoA)"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23

> <MMDid>
41792

> <Molecular_Formula>
C45H82N7O17P3S

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1117.47008

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  6  1  0
  7  4  1  1
  8  5  1  1
  2  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
  6 18  2  0
 10 18  1  1
  9 19  2  0
 17 19  1  0
  3 20  1  0
 15 20  1  1
 17 20  1  0
  4 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 17 28  2  0
  5 33  1  0
  8 34  1  0
 15 34  1  0
  7 35  1  0
 16 35  1  0
 16 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
30258

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDP-N-acetyl-D-glucosamine"

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)O

> <MMDid>
41793

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  1  6  1  0
  7  4  1  1
  8  5  1  1
  2  9  1  0
  7 11  1  0
  8 12  1  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
  6 18  2  0
 10 18  1  1
  9 19  2  0
 17 19  1  0
  3 20  1  0
 15 20  1  1
 17 20  1  0
  4 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  1
 12 25  1  1
 13 26  1  1
 14 27  1  1
 17 28  2  0
  5 33  1  0
  8 34  1  0
 15 34  1  0
  7 35  1  0
 16 35  1  0
 16 36  1  0
 29 38  1  0
 30 38  2  0
 33 38  1  0
 37 38  1  0
 31 39  1  0
 32 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
30259

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDP-N-acetyl-D-galactosamine"

> <Canonical_Smiles>
CC(=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)O

> <MMDid>
41794

> <Molecular_Formula>
C17H27N3O17P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
607.081576

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  1
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  END
> <Source_Id>
30260

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDPglucose"

> <Canonical_Smiles>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
41795

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  0
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  END
> <Source_Id>
30261

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"UDPgalactose"

> <Canonical_Smiles>
OC[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)O)[C@H](O)[C@@H](O)[C@H]1O

> <MMDid>
41796

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  4  9  2  0
 10  5  1  1
 11  6  1  1
 10 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 12 17  2  0
  9 18  1  0
 12 19  1  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
  7 24  2  0
 17 24  1  0
  7 25  1  0
 19 25  2  0
  8 26  2  0
 12 26  1  0
  3 27  2  0
  4 27  1  0
 20 27  1  1
  8 28  1  0
 19 28  1  0
 21 28  1  1
 13 29  1  1
 14 30  1  1
 15 31  1  1
 16 32  1  1
 18 33  1  0
  5 38  1  0
  6 39  1  0
 10 40  1  0
 20 40  1  0
 11 41  1  0
 21 41  1  0
 34 43  2  0
 35 43  1  0
 38 43  1  0
 42 43  1  0
 36 44  2  0
 37 44  1  0
 39 44  1  0
 42 44  1  0
M  END
> <Source_Id>
30271

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nadide (JAN/USAN/INN)"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2[C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)N5=CC=CC(=C5)C(=N)O)[C@H](O)[C@@H]3O

> <MMDid>
41797

> <Molecular_Formula>
C21H28N7O14P2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
664.116952

$$$$

  SciTegic01210911002D

 93 98  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
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 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
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 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
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 48 68  2  0
 26 69  1  0
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 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
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 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
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 44 78  1  0
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 41 87  1  0
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 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 91 92  3  0
M  RAD  1  91   1
M  END
> <Source_Id>
30328

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyanocobalamin (JP15/USP/INN)"

> <Canonical_Smiles>
[Co].CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]6CO)
N7=CNc8cc(C)c(C)cc78.N#[C]

> <MMDid>
41798

> <Molecular_Formula>
C63H91CoN14O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1357.5908832

$$$$

  SciTegic01210911002D

  5  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 Pt  0  0
M  END
> <Source_Id>
30417

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cisplatin (JP15/USP/INN)"

> <Canonical_Smiles>
N.N.Cl.Cl.[Pt]

> <MMDid>
41799

> <Molecular_Formula>
Cl2H8N2Pt

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
295.96638342

$$$$

  SciTegic01210911002D

 58 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
 11 13  2  0
 12 14  2  0
 15 16  1  0
  1 19  1  0
 17 19  2  0
  2 20  1  0
 11 21  1  0
 17 21  1  0
 20 21  2  0
 12 22  1  0
 18 22  2  0
 13 23  1  0
 14 23  1  0
  9 24  2  0
 10 24  1  0
 15 25  2  0
 18 25  1  0
 16 26  2  0
 22 26  1  0
  3 27  1  0
  4 27  1  0
 25 27  1  0
  5 28  1  0
 23 28  2  0
 26 28  1  0
 19 29  1  0
 20 29  1  0
 24 29  1  0
 30 32  2  0
 31 33  2  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 41  2  0
 38 41  1  0
 35 42  2  0
 39 42  1  0
 36 43  2  0
 41 43  1  0
 37 44  2  0
 42 44  1  0
 40 45  1  0
 43 45  1  0
 40 46  1  0
 44 46  1  0
 38 47  2  0
 39 48  2  0
 45 49  2  0
 47 49  1  0
 46 50  2  0
 48 50  1  0
 47 51  1  0
 48 52  1  0
 49 53  1  0
 50 54  1  0
 51 55  2  0
 51 56  1  0
 52 57  2  0
 52 58  1  0
M  END
> <Source_Id>
30589

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pyrvinium pamoate (JAN/USP)"

> <Canonical_Smiles>
CN(C)c1ccc2c(C=CC(=N2C)C=Cc3cc(C)n(c3C)c4ccccc4)c1.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)O)c5O

> <MMDid>
41800

> <Molecular_Formula>
C49H44N3O6

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
770.323012

$$$$

  SciTegic01210911002D

 92 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 Co  0  0
    0.0000    0.0000    0.0000 O   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
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 37 22  1  1
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 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  END
> <Source_Id>
31018

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hydroxocobalamin (JAN/USP/INN)"

> <Canonical_Smiles>
O.[Co].C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)O[C@@H]6[C@H](O)[C@
@H](O[C@H]6CO)N7=CNc8cc(C)c(C)cc78

> <MMDid>
41801

> <Molecular_Formula>
C62H93CoN13O15P

> <H_Count>
93

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1349.5983742

$$$$

  SciTegic01210911002D

 19 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 Mg  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 11  2  0
  9 11  1  0
 10 11  1  0
 12 15  2  0
 13 15  1  0
 14 15  1  0
 16 19  2  0
 17 19  1  0
 18 19  1  0
M  END
> <Source_Id>
31060

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Talc (JP15/USP)"

> <Canonical_Smiles>
[Mg].[Mg].[Mg].O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O

> <MMDid>
41802

> <Molecular_Formula>
H8Mg3O12Si4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
3

> <Al_Count>
0

> <Si_Count>
4

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.622692

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Na  0  0
  3  4  1  0
  5  6  1  0
  7  9  2  0
  8 10  1  0
  3 14  1  0
 11 14  2  0
  7 15  1  0
 11 15  1  0
 16  4  1  1
 17  8  1  1
 16 17  1  0
 12 18  1  0
 13 19  1  0
  5 20  1  0
  6 21  1  0
 22 16  1  1
 18 22  1  0
 23  1  1  1
  9 23  1  0
 14 23  1  0
 22 23  1  0
 24  2  1  1
 12 24  1  0
 17 24  1  0
 10 25  1  0
 19 25  1  0
 24 25  1  0
 15 26  2  0
 18 27  1  1
 19 28  2  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 25 32  1  1
 13 33  1  0
 21 33  1  0
M  END
> <Source_Id>
31201

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Prednisolone sodium succinate (JP15/USP)"

> <Canonical_Smiles>
[Na].C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O

> <MMDid>
41803

> <Molecular_Formula>
C25H32NaO8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
483.19949

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 Na  0  0
  5  6  2  0
  5  8  1  0
  7  9  2  0
  2 10  2  0
  5 10  1  0
  2 11  1  0
  6 11  1  0
  3 12  2  0
  6 12  1  0
  3 13  1  0
  8 13  2  0
  4 14  2  0
  7 14  1  0
  1 15  1  0
  4 15  1  0
  9 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  2  0
  8 19  1  0
  9 19  1  0
M  END
> <Source_Id>
32705

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Azathioprine sodium (USP)"

> <Canonical_Smiles>
[Na].Cn1cnc(c1Sc2ncnc3[nH]cnc23)N(=O)=O

> <MMDid>
41804

> <Molecular_Formula>
C9H7N7NaO2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.027964

$$$$

  SciTegic01210911002D

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 19 22  2  0
M  END
> <Source_Id>
32869

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiamine nitrate (JP15)"

> <Canonical_Smiles>
CC1=NC=C(CN2=CSC(=C2C)CCO)C(=N)N1.ON(=O)=O

> <MMDid>
41805

> <Molecular_Formula>
C12H18N5O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
328.107951

$$$$

  SciTegic01210911002D

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  4  6  2  0
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  6 12  1  0
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 37 41  1  0
 38 41  1  0
 39 41  2  0
 40 41  2  0
M  END
> <Source_Id>
32944

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cefquinome sulfate (USAN)"

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CN3=CC=CC4=C3CCCC4)O)\C5=CSC(=N)N5.OS(=O)(=O)O

> <MMDid>
41806

> <Molecular_Formula>
C23H27N6O9S3

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.100167

$$$$

  SciTegic01210911002D

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 53 80  1  0
 55 80  1  0
M  END
> <Source_Id>
33067

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Coumermycin sodium (USAN)"

> <Canonical_Smiles>
[Na].CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc3ccc4C(=C(N=C(O)c5[nH]cc(C(=NC6=C(O)c7ccc(O[C@H]8OC(C)(C)[C@@H](OC)[C@H](OC(=O)c9ccc(C)[nH]9)[C@@H]8O)c(C)c7OC6=O)O)c5C)C(=O)Oc4c3C)O)OC1(C)C

> <MMDid>
41807

> <Molecular_Formula>
C55H59N5NaO20

> <H_Count>
59

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1132.365115

$$$$

  SciTegic01210911002D

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 89 90  1  0
M  END
> <Source_Id>
33888

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hydroxocobalamin hydrochloride (JAN)"

> <Canonical_Smiles>
O.Cl.[Co].C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)O[C@@H]6[C@H](O)
[C@@H](O[C@H]6CO)N7=CNc8cc(C)c(C)cc78

> <MMDid>
41808

> <Molecular_Formula>
C62H94ClCoN13O15P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1385.57505191

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
33977

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Motexafin lutetium (USAN)"

> <Canonical_Smiles>
O.[Lu].CCC1=C(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1[nH]2)C(=C5C)CCCO)C(=C3CCCO)C.CC(=O)O.CC(=O)O

> <MMDid>
41809

> <Molecular_Formula>
C52H77LuN5O15

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
5

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
1

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1186.4823879

$$$$

  SciTegic01210911002D

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Fe  0  0
    0.0000    0.0000    0.0000 Na  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  END
> <Source_Id>
34492

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Sodium ferric gluconate complex (USAN)"

> <Canonical_Smiles>
[Na].[Fe].OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
41810

> <Molecular_Formula>
C6H12FeNaO7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
1

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
272.9876898

$$$$

  SciTegic01210911002D

 47 53  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8 11  1  0
  9 12  2  0
 10 13  2  0
 14 16  1  0
 15 17  1  0
  8 24  2  0
  9 24  1  0
 18 24  1  0
 10 25  1  0
 19 25  1  0
 20 25  2  0
 14 26  1  0
 21 26  2  0
 15 27  1  0
 22 27  2  0
 11 28  2  0
 12 28  1  0
 23 29  2  0
 26 29  1  0
 30 18  1  1
 29 30  1  0
 31 19  1  1
 13 32  1  0
 21 33  1  0
 20 34  1  0
 32 34  2  0
 23 35  1  0
 33 35  2  0
 22 36  1  0
 27 37  1  0
 31 37  1  0
 36 38  2  0
 37 39  2  0
 38 39  1  0
  1 40  1  0
 16 40  1  0
 30 40  1  0
  2 41  1  0
  3 41  1  0
 17 41  1  0
 31 41  1  0
  4 42  1  0
 32 42  1  0
  5 43  1  0
 33 43  1  0
  6 44  1  0
 36 44  1  0
  7 45  1  0
 38 45  1  0
 28 46  1  0
 39 46  1  0
 34 47  1  0
 35 47  1  0
M  END
> <Source_Id>
35176

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dimethyltubocurarine (BAN)"

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4c(CCN3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6N(C)CCc7cc(OC)c(Oc1c2)cc67)cc5

> <MMDid>
41811

> <Molecular_Formula>
C39H45N2O6

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
39

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
637.327763

$$$$

  SciTegic01210911002D

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 17 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  1  0
 17 19  1  0
 18 20  2  0
 18 21  1  0
M  END
> <Source_Id>
35391

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Betaine citrate"

> <Canonical_Smiles>
CN(C)(C)CC(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
41812

> <Molecular_Formula>
C11H20NO9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.113809

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  3 24  1  0
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 21 24  1  0
 23 25  2  0
 22 26  1  0
 23 26  1  0
M  END
> <Source_Id>
35510

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Choline stearate"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCCN(C)(C)C

> <MMDid>
41813

> <Molecular_Formula>
C23H48NO2

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
370.368504

$$$$

  SciTegic01210911002D

 29 33  0  0  1  0            999 V2000
    8.8960    0.5670    0.0000 O   0  0
    8.4480   -1.1060    0.0000 O   0  0
   10.3800    0.3080    0.0000 O   0  0
    3.5830    0.7410    0.0000 N   0  0
    5.7080    2.2070    0.0000 C   0  0
    5.4490    1.2410    0.0000 C   0  0
    5.3370    3.5560    0.0000 C   0  0
    4.4710    3.0560    0.0000 C   0  0
    2.6690    1.1480    0.0000 C   0  0
    3.4780   -0.2540    0.0000 C   0  0
    7.5720    1.7590    0.0000 C   0  0
    7.1530    0.1960    0.0000 C   0  0
    7.9300    0.8260    0.0000 C   0  0
    2.0000    0.4050    0.0000 C   0  0
    2.5000   -0.4610    0.0000 C   0  0
    9.1550   -0.3990    0.0000 C   0  0
   10.1210   -0.6580    0.0000 C   0  0
    9.8620   -1.6240    0.0000 C   0  0
   11.0870   -0.9170    0.0000 C   0  0
   10.5700   -2.3310    0.0000 C   0  0
   11.7940   -0.2100    0.0000 C   0  0
    8.8960   -1.8830    0.0000 C   0  0
   11.3460   -1.8830    0.0000 C   0  0
   10.3110   -3.2970    0.0000 C   0  0
   12.7600   -0.4680    0.0000 C   0  0
    8.6380   -2.8480    0.0000 C   0  0
   12.3120   -2.1410    0.0000 C   0  0
    9.3450   -3.5560    0.0000 C   0  0
   13.0190   -1.4340    0.0000 C   0  0
  1 13  1  0
  1 16  1  0
  2 16  2  0
  3 17  1  0
  4  5  1  0
  4  6  1  0
  4  9  1  0
  4 10  1  0
  5  7  1  0
  5 11  1  0
  6  8  1  0
  6 12  1  0
  7  8  1  0
  9 14  1  0
 10 15  1  0
 11 13  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 18 20  2  0
 18 22  1  0
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 21 25  1  0
 22 26  2  0
 23 27  2  0
 24 28  2  0
 25 29  2  0
 26 28  1  0
 27 29  1  0
M  END
> <Source>
Internal

> <Source_Id>
35829

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trospium"

> <Canonical_Smiles>
OC(C(=O)OC1CC2CCC(C1)N23CCCC3)(c4ccccc4)c5ccccc5

> <MMDid>
41814

> <Molecular_Formula>
C25H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.222569

$$$$

  SciTegic01210911002D

 25 26  0  0  1  0            999 V2000
    2.3100    0.1160    0.0000 O   0  0
    4.8100   -0.7500    0.0000 O   0  0
    4.8100    0.9820    0.0000 O   0  0
    7.3100   -1.6160    0.0000 N   0  0
    3.3100    1.1160    0.0000 C   0  0
    2.4440    1.6160    0.0000 C   0  0
    4.1760    1.6160    0.0000 C   0  0
    3.3100    0.1160    0.0000 C   0  0
    2.4440    2.6160    0.0000 C   0  0
    4.1760    2.6160    0.0000 C   0  0
    3.3100    3.1160    0.0000 C   0  0
    3.3100   -0.8840    0.0000 C   0  0
    6.3100   -1.6160    0.0000 C   0  0
    4.3100    0.1160    0.0000 C   0  0
    7.3100   -2.6160    0.0000 C   0  0
    8.3100   -1.6160    0.0000 C   0  0
    5.8100   -0.7500    0.0000 C   0  0
    7.3100   -0.6160    0.0000 C   0  0
    4.1760   -1.3840    0.0000 C   0  0
    2.4440   -1.3840    0.0000 C   0  0
    6.4440   -3.1160    0.0000 C   0  0
    8.8100   -2.4820    0.0000 C   0  0
    4.1760   -2.3840    0.0000 C   0  0
    2.4440   -2.3840    0.0000 C   0  0
    3.3100   -2.8840    0.0000 C   0  0
  1  8  1  0
  2 14  1  0
  2 17  1  0
  3 14  2  0
  4 13  1  0
  4 15  1  0
  4 16  1  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 12  1  0
  8 14  1  0
  9 11  1  0
 10 11  1  0
 12 19  2  0
 12 20  1  0
 13 17  1  0
 15 21  1  0
 16 22  1  0
 19 23  1  0
 20 24  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
35834

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Oxyphenonium"

> <Canonical_Smiles>
CCN(C)(CC)CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <MMDid>
41815

> <Molecular_Formula>
C21H34NO3

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.253869

$$$$

  SciTegic01210911002D

 96101  0  0  1  0            999 V2000
    8.1000    6.0570    0.0000 S   0  0
    5.7060    4.0220    0.0000 S   0  0
    2.7880   -1.6660    0.0000 S   0  0
   20.2760    0.1620    0.0000 O   0  0
   19.4100   -2.3380    0.0000 O   0  0
   22.0080    0.1620    0.0000 O   0  0
   18.5440   -0.8380    0.0000 O   0  0
   22.0080   -0.8380    0.0000 O   0  0
   22.0080   -2.8380    0.0000 O   0  0
   22.0080    3.1620    0.0000 O   0  0
   20.2760    2.1620    0.0000 O   0  0
   23.7400    2.1620    0.0000 O   0  0
   19.4100   -4.3380    0.0000 O   0  0
   23.7400   -0.8380    0.0000 O   0  0
   18.2430    0.8680    0.0000 O   0  0
   23.7400    3.1620    0.0000 O   0  0
   16.6570    4.1060    0.0000 O   0  0
   15.2480   -2.2980    0.0000 O   0  0
   15.0290    4.6980    0.0000 O   0  0
   12.7590    6.0570    0.0000 O   0  0
   11.7330    3.2380    0.0000 O   0  0
   12.2520   -5.4640    0.0000 O   0  0
   10.9250   -6.5780    0.0000 O   0  0
    6.6360    0.8230    0.0000 O   0  0
   15.9320   -0.4190    0.0000 N   0  0
   17.7760   -2.7800    0.0000 N   0  0
   16.6160    1.4610    0.0000 N   0  0
   16.2210   -3.2260    0.0000 N   0  0
   22.8740    4.6620    0.0000 N   0  0
   13.7020    3.5850    0.0000 N   0  0
   14.2630   -2.4720    0.0000 N   0  0
   12.6350   -1.8790    0.0000 N   0  0
   11.9510   -3.7590    0.0000 N   0  0
   12.3340   -0.1740    0.0000 N   0  0
   11.4320    4.9440    0.0000 N   0  0
   13.8800   -6.0570    0.0000 N   0  0
    9.9820   -4.1060    0.0000 N   0  0
    9.2980   -5.9850    0.0000 N   0  0
    8.3810    4.4640    0.0000 N   0  0
    6.8700    2.8990    0.0000 N   0  0
    4.9210    1.0640    0.0000 N   0  0
   20.2760   -0.8380    0.0000 C   0  0
   21.1420   -1.3380    0.0000 C   0  0
   21.1420   -2.3380    0.0000 C   0  0
   19.4100   -1.3380    0.0000 C   0  0
   21.1420    0.6620    0.0000 C   0  0
   20.2760   -2.8380    0.0000 C   0  0
   21.1420    1.6620    0.0000 C   0  0
   22.0080    2.1620    0.0000 C   0  0
   22.8740    1.6620    0.0000 C   0  0
   22.8740    0.6620    0.0000 C   0  0
   20.2760   -3.8380    0.0000 C   0  0
   17.5590   -1.0110    0.0000 C   0  0  2  0  0  0
   23.7400    0.1620    0.0000 C   0  0
   16.9160   -0.2450    0.0000 C   0  0  1  0  0  0
   17.2170   -1.9510    0.0000 C   0  0
   17.2580    0.6950    0.0000 C   0  0
   22.8740    3.6620    0.0000 C   0  0
   16.2560   -2.2260    0.0000 C   0  0
   16.9580    2.4000    0.0000 C   0  0  1  0  0  0
   16.3150    3.1660    0.0000 C   0  0  2  0  0  0
   15.5900   -1.3580    0.0000 C   0  0
   17.1610   -3.5680    0.0000 C   0  0
   15.3300    2.9930    0.0000 C   0  0  2  0  0  0
   17.9420    2.5740    0.0000 C   0  0
   14.6050   -1.5320    0.0000 C   0  0
   14.9880    2.0530    0.0000 C   0  0
   14.6870    3.7590    0.0000 C   0  0
   13.9620   -0.7660    0.0000 C   0  0
   13.0600    4.3510    0.0000 C   0  0  1  0  0  0
   13.2780   -2.6450    0.0000 C   0  0
   12.9770   -0.9400    0.0000 C   0  0
   13.4020    5.2910    0.0000 C   0  0  1  0  0  0
   14.3040    0.1740    0.0000 C   0  0
   12.9360   -3.5850    0.0000 C   0  0  2  0  0  0
   12.0750    4.1780    0.0000 C   0  0
   13.5790   -4.3510    0.0000 C   0  0
   14.3860    5.4640    0.0000 C   0  0
   11.6090   -4.6980    0.0000 C   0  0
   10.4470    4.7700    0.0000 C   0  0
   13.2370   -5.2910    0.0000 C   0  0
   10.6240   -4.8720    0.0000 C   0  0  1  0  0  0
    9.8040    5.5360    0.0000 C   0  0
   10.2820   -5.8120    0.0000 C   0  0
    8.8200    5.3620    0.0000 C   0  0
    7.3910    4.6030    0.0000 C   0  0
    7.2170    5.5880    0.0000 C   0  0
    6.6960    3.8830    0.0000 C   0  0
    5.9870    2.4290    0.0000 C   0  0
    5.2680    3.1240    0.0000 C   0  0
    5.8480    1.4390    0.0000 C   0  0
    4.7820    0.0740    0.0000 C   0  0
    3.8540   -0.3010    0.0000 C   0  0
    3.7150   -1.2910    0.0000 C   0  0
    2.0000   -1.0500    0.0000 C   0  0
    2.6490   -2.6560    0.0000 C   0  0
  1 85  1  0
  1 87  1  0
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 53  7  1  1
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M  END
> <Source>
Internal

> <Source_Id>
35862

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bleomycin"

> <Canonical_Smiles>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4cnc[nH]4)C(=O)NCCc5nc(cs5)c6nc(cs
6)C(=O)NCCCS(C)C

> <MMDid>
41816

> <Molecular_Formula>
C55H84N17O21S3

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
17

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1414.518986

$$$$

  SciTegic01210911002D

 13  6  0  0  0  0            999 V2000
    3.7320    0.2500    0.0000 Fe  0  0
    4.5980    1.7500    0.0000 O   0  0
    3.7320    1.2500    0.0000 N   0  0
    5.4640    1.2500    0.0000 N   0  0
    2.0000   -0.7500    0.0000 N   0  0
    2.0000    1.2500    0.0000 N   0  0
    3.7320   -1.7500    0.0000 N   0  0
    5.4640   -0.7500    0.0000 N   0  0
    4.5980    0.7500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    2.8660    0.7500    0.0000 C   0  0
    3.7320   -0.7500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
  2  3  2  0
  4  9  3  0
  5 10  3  0
  6 11  3  0
  7 12  3  0
  8 13  3  0
M  END
> <Source>
Internal

> <Source_Id>
35874

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nitroprusside"

> <Canonical_Smiles>
[Fe].N=O.C#N.C#N.C#N.C#N.C#N

> <MMDid>
41817

> <Molecular_Formula>
C5H6FeN6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.9999238

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
    5.1350   -0.1840    0.0000 O   0  0
    6.0010   -1.6840    0.0000 O   0  0
    2.5370   -1.6840    0.0000 O   0  0
    7.9720    3.1010    0.0000 N   0  0
    8.7090    2.1190    0.0000 C   0  0  2  0  0  0
    8.4500    1.1530    0.0000 C   0  0  2  0  0  0
   10.5400    1.3600    0.0000 C   0  0
   10.2820    0.3940    0.0000 C   0  0
    6.1060    1.3110    0.0000 C   0  0
    6.9150   -0.0900    0.0000 C   0  0
    8.0760    4.0960    0.0000 C   0  0
    6.0010    0.3160    0.0000 C   0  0
    7.0580    3.5080    0.0000 C   0  0
    7.2680    4.6840    0.0000 C   0  0
    8.9900    4.5030    0.0000 C   0  0
    5.1350   -1.1840    0.0000 C   0  0
    4.2690   -1.6840    0.0000 C   0  0
    3.4030   -1.1840    0.0000 C   0  0
    4.2690   -2.6840    0.0000 C   0  0
    3.4030   -3.1840    0.0000 C   0  0
    5.1350   -3.1840    0.0000 C   0  0
    3.4030   -4.1840    0.0000 C   0  0
    5.1350   -4.1840    0.0000 C   0  0
    4.2690   -4.6840    0.0000 C   0  0
  1 12  1  0
  1 16  1  0
  2 16  2  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  4 11  1  0
  4 13  1  0
  5  7  1  0
  5  9  1  6
  6  8  1  6
  6 10  1  0
  7  8  1  0
  9 12  1  0
 10 12  1  0
 11 14  1  0
 11 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
35878

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ipratropium"

> <Canonical_Smiles>
CC(C)N1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
41818

> <Molecular_Formula>
C20H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.222569

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    9.7940    2.7500    0.0000 N   0  0
    6.3300   -3.2500    0.0000 N   0  0
    2.8660    2.7500    0.0000 N   0  0
    6.3300    0.7500    0.0000 C   0  0
    7.1960    1.2500    0.0000 C   0  0
    6.3300   -0.2500    0.0000 C   0  0
    5.4640    1.2500    0.0000 C   0  0
    7.1960    2.2500    0.0000 C   0  0
    7.1960   -0.7500    0.0000 C   0  0
    8.0620    0.7500    0.0000 C   0  0
    5.4640   -0.7500    0.0000 C   0  0
    5.4640    2.2500    0.0000 C   0  0
    4.5980    0.7500    0.0000 C   0  0
    8.9280    2.2500    0.0000 C   0  0
    6.3300   -2.2500    0.0000 C   0  0
    3.7320    2.2500    0.0000 C   0  0
    8.0620    2.7500    0.0000 C   0  0
    7.1960   -1.7500    0.0000 C   0  0
    8.9280    1.2500    0.0000 C   0  0
    5.4640   -1.7500    0.0000 C   0  0
    4.5980    2.7500    0.0000 C   0  0
    3.7320    1.2500    0.0000 C   0  0
    9.7940    3.7500    0.0000 C   0  0
   10.6600    2.2500    0.0000 C   0  0
    5.4640   -3.7500    0.0000 C   0  0
    7.1960   -3.7500    0.0000 C   0  0
    2.8660    3.7500    0.0000 C   0  0
    2.0000    2.2500    0.0000 C   0  0
  1 14  1  0
  1 23  1  0
  1 24  1  0
  2 15  1  0
  2 25  1  0
  2 26  1  0
  3 16  2  0
  3 27  1  0
  3 28  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  5 10  1  0
  6  9  2  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 17  1  0
  9 18  1  0
 10 19  2  0
 11 20  2  0
 12 21  2  0
 13 22  2  0
 14 17  2  0
 14 19  1  0
 15 18  2  0
 15 20  1  0
 16 21  1  0
 16 22  1  0
M  END
> <Source>
Internal

> <Source_Id>
35905

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Gentian Violet"

> <Canonical_Smiles>
CN(C)c1ccc(cc1)C(=C2C=CC(=N(C)C)C=C2)c3ccc(cc3)N(C)C

> <MMDid>
41819

> <Molecular_Formula>
C25H30N3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.243972

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    5.4640    0.4400    0.0000 O   0  0
    6.3300   -1.0600    0.0000 O   0  0
    2.8660   -0.0600    0.0000 N   0  0
    7.1960    0.4400    0.0000 N   0  0
    3.7320    0.4400    0.0000 C   0  0
    2.0000   -0.5600    0.0000 C   0  0
    2.3660    0.8060    0.0000 C   0  0
    3.3660   -0.9260    0.0000 C   0  0
    4.5980   -0.0600    0.0000 C   0  0
    6.3300   -0.0600    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 10  2  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
  3  8  1  0
  4 10  1  0
  5  9  1  0
M  END
> <Source>
Internal

> <Source_Id>
35907

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Carbachol"

> <Canonical_Smiles>
CN(C)(C)CCOC(=O)N

> <MMDid>
41820

> <Molecular_Formula>
C6H15N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.113353

$$$$

  SciTegic01210911002D

 23 26  0  0  1  0            999 V2000
    2.0000   -0.0740    0.0000 O   0  0
    8.1800    0.2530    0.0000 O   0  0
    7.7320   -1.4200    0.0000 O   0  0
   11.0780   -0.5240    0.0000 O   0  0
    4.2550    2.8750    0.0000 N   0  0
    4.7320    0.9270    0.0000 C   0  0
    4.9910    1.8930    0.0000 C   0  0
    3.0000   -0.0730    0.0000 C   0  0
    2.5000    0.7930    0.0000 C   0  0
    6.4370   -0.1180    0.0000 C   0  0
    6.8560    1.4450    0.0000 C   0  0
    7.2140    0.5110    0.0000 C   0  0
    4.3590    3.8700    0.0000 C   0  0
    3.3410    3.2820    0.0000 C   0  0
    8.4390   -0.7130    0.0000 C   0  0
    9.4050   -0.9720    0.0000 C   0  0
   10.1120   -0.2650    0.0000 C   0  0
    9.6640   -1.9380    0.0000 C   0  0
   10.6300   -2.1970    0.0000 C   0  0
    8.9570   -2.6450    0.0000 C   0  0
   10.8890   -3.1630    0.0000 C   0  0
    9.2160   -3.6110    0.0000 C   0  0
   10.1820   -3.8700    0.0000 C   0  0
  1  8  1  0
  1  9  1  0
  2 12  1  0
  2 15  1  0
  3 15  2  0
  4 17  1  0
  5  6  1  0
  5  7  1  0
  5 13  1  0
  5 14  1  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  7 11  1  0
  8  9  1  0
 10 12  1  0
 11 12  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
Internal

> <Source_Id>
35926

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methylscopolamine"

> <Canonical_Smiles>
CN1(C)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4

> <MMDid>
41821

> <Molecular_Formula>
C18H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.170534

$$$$

  SciTegic01210911002D

  5  2  0  0  0  0            999 V2000
    3.0000    0.0000    0.0000 Pt  0  0
    4.0000    0.0000    0.0000 Cl  0  0
    2.0000    0.0000    0.0000 Cl  0  0
    3.0000    1.0000    0.0000 N   0  0
    3.0000   -1.0000    0.0000 N   0  0
  1  2  1  0
  1  3  1  0
M  END
> <Source>
Internal

> <Source_Id>
35943

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cisplatin"

> <Canonical_Smiles>
N.N.Cl[Pt]Cl

> <MMDid>
41822

> <Molecular_Formula>
Cl2H6N2Pt

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
293.95073342

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    2.5370    1.0000    0.0000 O   0  0
    5.1350   -0.5000    0.0000 N   0  0
    2.5370    0.0000    0.0000 N   0  0  0  0  0  5
    4.2690    0.0000    0.0000 C   0  0
    6.0010    0.0000    0.0000 C   0  0
    4.2690    1.0000    0.0000 C   0  0
    5.1350   -1.5000    0.0000 C   0  0
    6.0010    1.0000    0.0000 C   0  0
    5.1350    1.5000    0.0000 C   0  0
    3.4030   -0.5000    0.0000 C   0  0
  1  3  2  0
  2  4  1  0
  2  5  1  0
  2  7  1  0
  3 10  1  0
  4  6  1  0
  4 10  2  0
  5  8  2  0
  6  9  2  0
  8  9  1  0
M  END
> <Source>
Internal

> <Source_Id>
36017

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pralidoxime"

> <Canonical_Smiles>
CN1C=CC=C/C/1=C\[NH2]=O

> <MMDid>
41823

> <Molecular_Formula>
C7H10N2O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
138.079313

$$$$

  SciTegic01210911002D

 13 10  0  0  0  0            999 V2000
    3.7320    1.0370    0.0000 Pt  0  0
    4.5980    0.5370    0.0000 O   0  0
    2.8660    0.5370    0.0000 O   0  0
    5.4640   -0.9630    0.0000 O   0  0
    2.0000   -0.9630    0.0000 O   0  0
    2.9660    1.6790    0.0000 N   0  0
    4.2320    1.9030    0.0000 N   0  0
    3.7320   -0.9630    0.0000 C   0  0
    3.0250   -1.6700    0.0000 C   0  0
    4.4390   -1.6700    0.0000 C   0  0
    3.7320   -2.3780    0.0000 C   0  0
    4.5980   -0.4630    0.0000 C   0  0
    2.8660   -0.4630    0.0000 C   0  0
  2 12  1  0
  3 13  1  0
  4 12  2  0
  5 13  2  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
  8 13  1  0
  9 11  1  0
 10 11  1  0
M  END
> <Source>
Internal

> <Source_Id>
36086

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Carboplatin"

> <Canonical_Smiles>
N.N.[Pt].OC(=O)C1(CCC1)C(=O)O

> <MMDid>
41824

> <Molecular_Formula>
C6H14N2O4Pt

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.055288

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    4.8100    1.0970    0.0000 O   0  0
    2.3100    0.2310    0.0000 O   0  0
    4.8100   -0.6350    0.0000 O   0  0
    7.3490    1.5970    0.0000 N   0  0
    6.3980    1.9060    0.0000 C   0  0
    5.8100    1.0970    0.0000 C   0  0
    7.3490    0.5970    0.0000 C   0  0
    3.3100    1.2310    0.0000 C   0  0
    6.3980    0.2880    0.0000 C   0  0
    3.3100    0.2310    0.0000 C   0  0
    2.5010    1.8180    0.0000 C   0  0
    4.1190    1.8180    0.0000 C   0  0
    2.8100    2.7690    0.0000 C   0  0
    3.8100    2.7690    0.0000 C   0  0
    8.3490    1.5970    0.0000 C   0  0
    7.6580    2.5480    0.0000 C   0  0
    4.3100    0.2310    0.0000 C   0  0
    3.3100   -0.7690    0.0000 C   0  0
    4.1760   -1.2690    0.0000 C   0  0
    2.4440   -1.2690    0.0000 C   0  0
    4.1760   -2.2690    0.0000 C   0  0
    2.4440   -2.2690    0.0000 C   0  0
    3.3100   -2.7690    0.0000 C   0  0
  1  6  1  0
  1 17  1  0
  2 10  1  0
  3 17  2  0
  4  5  1  0
  4  7  1  0
  4 15  1  0
  4 16  1  0
  5  6  1  0
  6  9  1  0
  7  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
 10 17  1  0
 10 18  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END
> <Source>
Internal

> <Source_Id>
36093

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glycopyrrolate"

> <Canonical_Smiles>
CN1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3

> <MMDid>
41825

> <Molecular_Formula>
C19H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.206919

$$$$

  SciTegic01210911002D

 32 30  0  0  1  0            999 V2000
    4.2670   -1.6760    0.0000 Au  0  0
    4.2670   -0.6760    0.0000 S   0  0
    3.4010   -2.1760    0.0000 P   0  0  0  0  0  5
    5.9990   -0.6760    0.0000 O   0  0
    4.2670    1.3240    0.0000 O   0  0
    5.9990    2.3240    0.0000 O   0  0
    7.7310    1.3240    0.0000 O   0  0
    7.7310   -1.6760    0.0000 O   0  0
    3.4010   -0.1760    0.0000 O   0  0
    7.7310    2.3240    0.0000 O   0  0
    8.5970   -0.1760    0.0000 O   0  0
    9.4630   -1.6760    0.0000 O   0  0
    4.1440   -2.8460    0.0000 C   0  0
    2.4070   -2.0720    0.0000 C   0  0
    2.9940   -3.0900    0.0000 C   0  0
    5.1330    0.8240    0.0000 C   0  0
    5.9990    1.3240    0.0000 C   0  0
    5.1330   -0.1760    0.0000 C   0  0
    6.8650    0.8240    0.0000 C   0  0
    6.8650   -0.1760    0.0000 C   0  0
    3.9360   -3.8240    0.0000 C   0  0
    2.0000   -1.1580    0.0000 C   0  0
    2.0000   -3.1940    0.0000 C   0  0
    7.7310   -0.6760    0.0000 C   0  0
    3.4010    0.8240    0.0000 C   0  0
    6.8650    2.8240    0.0000 C   0  0
    8.5970    0.8240    0.0000 C   0  0
    2.5350    1.3240    0.0000 C   0  0
    6.8650    3.8240    0.0000 C   0  0
    9.4630    1.3240    0.0000 C   0  0
    8.5970   -2.1760    0.0000 C   0  0
    8.5970   -3.1760    0.0000 C   0  0
  2 18  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 18  1  0
  4 20  1  0
  5 16  1  0
  5 25  1  0
  6 17  1  0
  6 26  1  0
  7 19  1  0
  7 27  1  0
  8 24  1  0
  8 31  1  0
  9 25  2  0
 10 26  2  0
 11 27  2  0
 12 31  2  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 24  1  0
 25 28  1  0
 26 29  1  0
 27 30  1  0
 31 32  1  0
M  END
> <Source>
Internal

> <Source_Id>
36096

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Auranofin"

> <Canonical_Smiles>
[Au].CC[PH2](CC)CC.CC(=O)OCC1OC(S)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C

> <MMDid>
41826

> <Molecular_Formula>
C20H37AuO9PS

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
1

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
681.156145

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    8.2250    0.7760    0.0000 N   0  0
    3.4780   -1.3370    0.0000 N   0  0
    7.4160    1.3640    0.0000 C   0  0
    9.0340    1.3640    0.0000 C   0  0
    2.5000   -1.5450    0.0000 C   0  0
    3.5830   -0.3430    0.0000 C   0  0
    7.6370   -0.0330    0.0000 C   0  0
    4.4730   -1.4420    0.0000 C   0  0
    7.7250    2.3150    0.0000 C   0  0
    8.7250    2.3150    0.0000 C   0  0
    2.0000   -0.6790    0.0000 C   0  0
    2.6690    0.0640    0.0000 C   0  0
    6.6430    0.0720    0.0000 C   0  0
    5.0600   -0.6330    0.0000 C   0  0
    6.0550   -0.7370    0.0000 C   0  0
    8.8130   -0.0330    0.0000 C   0  0
    3.6860   -2.3150    0.0000 C   0  0
  1  3  1  0
  1  4  1  0
  1  7  1  0
  1 16  1  0
  2  5  1  0
  2  6  1  0
  2  8  1  0
  2 17  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 10  1  0
 11 12  1  0
 13 15  1  0
 14 15  1  0
M  END
> <Source>
Internal

> <Source_Id>
36126

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pentolinium"

> <Canonical_Smiles>
CN1(CCCCCN2(C)CCCC2)CCCC1

> <MMDid>
41827

> <Molecular_Formula>
C15H32N2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
240.256548

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    6.5010    5.1200    0.0000 Ca  0  0
    5.6350    3.6200    0.0000 S   0  0
    5.6350    4.6200    0.0000 O   0  0
    4.6350    3.6200    0.0000 O   0  0
    6.6350    3.6200    0.0000 O   0  0
    5.6350    2.6200    0.0000 C   0  0
    4.7690    2.1200    0.0000 C   0  0
    6.5010    2.1200    0.0000 C   0  0
    4.7690    1.1200    0.0000 C   0  0
    6.5010    1.1200    0.0000 C   0  0
    5.6350    0.6200    0.0000 C   0  0
    3.9030    2.6200    0.0000 C   0  0
    3.0370    2.1200    0.0000 C   0  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  7 12  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
 12 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
36213

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Polystyrene sulfonate"

> <Canonical_Smiles>
[Ca].OS(=O)(=O)c1ccccc1C=C

> <MMDid>
41828

> <Molecular_Formula>
C8H8CaO3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
1

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
223.9820072

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    5.4640   -0.6160    0.0000 O   0  0
    4.0980    0.0180    0.0000 O   0  0
    6.3300    0.8840    0.0000 O   0  0
    7.1960   -2.6160    0.0000 N   0  0
    6.3300   -2.1160    0.0000 C   0  0
    8.0620   -2.1160    0.0000 C   0  0
    6.3300   -1.1160    0.0000 C   0  0
    8.0620   -1.1160    0.0000 C   0  0
    7.1960   -0.6160    0.0000 C   0  0
    6.6960   -3.4820    0.0000 C   0  0
    7.6960   -3.4820    0.0000 C   0  0
    5.4640    0.3840    0.0000 C   0  0
    4.5980    0.8840    0.0000 C   0  0
    3.7320    1.3840    0.0000 C   0  0
    5.0980    1.7500    0.0000 C   0  0
    2.8660    0.8840    0.0000 C   0  0
    4.5980    2.6160    0.0000 C   0  0
    3.7320    2.3840    0.0000 C   0  0
    6.0980    1.7500    0.0000 C   0  0
    2.0000    1.3840    0.0000 C   0  0
    5.0980    3.4820    0.0000 C   0  0
    2.8660    2.8840    0.0000 C   0  0
    6.5980    2.6160    0.0000 C   0  0
    2.0000    2.3840    0.0000 C   0  0
    6.0980    3.4820    0.0000 C   0  0
  1  7  1  0
  1 12  1  0
  2 13  1  0
  3 12  2  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  4 11  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  2  0
 14 18  1  0
 15 17  2  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 20 24  2  0
 21 25  2  0
 22 24  1  0
 23 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
36264

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mepenzolate"

> <Canonical_Smiles>
CN1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
41829

> <Molecular_Formula>
C21H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.191269

$$$$

  SciTegic01210911002D

 15  9  0  0  0  0            999 V2000
    0.8660    0.0000    0.0000 Cl  0  0
    0.8660    5.0000    0.0000 Cl  0  0
    4.5980    5.0000    0.0000 Cl  0  0
    4.5980    2.5000    0.0000 Cl  0  0
    1.7320    0.5000    0.0000 O   0  0
    1.7320    5.5000    0.0000 O   0  0
    5.4640    5.5000    0.0000 O   0  0
    5.4640    3.0000    0.0000 O   0  0
    0.0000    0.5000    0.0000 O   0  0
    0.0000    5.5000    0.0000 O   0  0
    3.7320    5.5000    0.0000 O   0  0
    3.7320    3.0000    0.0000 O   0  0
    4.5980    0.0000    0.0000 O   0  0
    1.3660    2.5000    0.0000 O   0  0
    0.3660    2.5000    0.0000 O   0  0
  1  5  1  0
  1  9  1  0
  2  6  1  0
  2 10  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 12  1  0
 14 15  2  0
M  END
> <Source>
Internal

> <Source_Id>
36281

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"WF10"

> <Canonical_Smiles>
O.OClO.OClO.OClO.OClO.O=O

> <MMDid>
41830

> <Molecular_Formula>
Cl4H14O11

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.92902584

$$$$

  SciTegic01210911002D

 34 36  0  0  1  0            999 V2000
    7.7330   -5.1550    0.0000 F   0  0
    6.8670   -0.6550    0.0000 O   0  0
    6.0010    1.8450    0.0000 O   0  0
    6.0010   -2.1550    0.0000 O   0  0
    4.2690    1.8450    0.0000 O   0  0
    8.5990   -2.6550    0.0000 O   0  0
    4.2690    0.8450    0.0000 O   0  0
    4.2690   -1.1550    0.0000 O   0  0
    6.0010    3.8450    0.0000 O   0  0
    4.2690    4.8450    0.0000 O   0  0
    6.0010   -4.1550    0.0000 O   0  0
    2.5370    3.8450    0.0000 O   0  0
    8.5990    0.3450    0.0000 O   0  0
    9.4650   -4.1550    0.0000 O   0  0
    8.5990   -0.6550    0.0000 O   0  0
    2.5370    0.8450    0.0000 O   0  0
    6.0010    0.8450    0.0000 C   0  0  1  0  0  0
    5.1350    0.3450    0.0000 C   0  0  1  0  0  0
    6.8670    0.3450    0.0000 C   0  0  1  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  2  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  1  0  0  0
    6.8670   -2.6550    0.0000 C   0  0  1  0  0  0
    5.1350    2.3450    0.0000 C   0  0  2  0  0  0
    5.1350    3.3450    0.0000 C   0  0  1  0  0  0
    4.2690    3.8450    0.0000 C   0  0  2  0  0  0
    6.8670   -3.6550    0.0000 C   0  0  1  0  0  0
    7.7330   -2.1550    0.0000 C   0  0  1  0  0  0
    3.4030    3.3450    0.0000 C   0  0  1  0  0  0
    3.4030    2.3450    0.0000 C   0  0  1  0  0  0
    7.7330    0.8450    0.0000 C   0  0
    7.7330   -4.1550    0.0000 C   0  0  2  0  0  0
    8.5990   -3.6550    0.0000 C   0  0
    7.7330   -1.1550    0.0000 C   0  0
    2.5370    1.8450    0.0000 C   0  0
 31  1  1  6
  2 19  1  0
  2 21  1  0
 17  3  1  6
 23  3  1  6
 21  4  1  1
 22  4  1  6
  5 23  1  0
  5 29  1  0
  6 27  1  0
  6 32  1  0
 18  7  1  1
 20  8  1  6
 24  9  1  1
 25 10  1  6
 26 11  1  1
 28 12  1  1
 13 30  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 18  1  0
 17 19  1  0
 18 20  1  0
 19 30  1  1
 20 21  1  0
 22 26  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 26 31  1  0
 27 33  1  1
 28 29  1  0
 29 34  1  6
 31 32  1  0
M  END
> <Source>
Internal

> <Source_Id>
36315

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Deoxy-2-Fluoro-B-D-Cellotrioside"

> <Canonical_Smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <MMDid>
41831

> <Molecular_Formula>
C18H31FO15

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
15

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.1647032

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
   -0.4200   -2.4750    0.0000 C   0  0
   -0.4200   -1.6500    0.0000 C   0  0
    0.2940   -1.2380    0.0000 C   0  0
    1.0090   -1.6500    0.0000 O   0  0
    0.2940   -0.4120    0.0000 C   0  0
    1.0090    0.0000    0.0000 C   0  0
    1.7230   -0.4120    0.0000 O   0  0
   -0.4200    0.0000    0.0000 C   0  0
   -0.4200    0.8250    0.0000 C   0  0
    0.2940    1.2380    0.0000 O   0  0
    0.2940    2.0620    0.0000 P   0  0
   -0.5310    2.0620    0.0000 O   0  0
    1.1190    2.0620    0.0000 O   0  0
    0.2940    2.8880    0.0000 O   0  0
   -1.1350   -0.4120    0.0000 C   0  0
   -1.1350   -1.2380    0.0000 N   0  0
   -1.8490   -1.6500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 16  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  8  9  1  0
  8 15  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
Internal

> <Source_Id>
36320

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Methyl-Pyridoxal-5'-Phosphate"

> <Canonical_Smiles>
CC1=N(C)C=C(COP(=O)(O)O)C(=C1O)C=O

> <MMDid>
41832

> <Molecular_Formula>
C9H13NO6P

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
262.048051

$$$$

  SciTegic01210911002D

 51 56  0  0  1  0            999 V2000
    9.8780   -0.3330    0.0000 P   0  0
   13.3240    0.0230    0.0000 P   0  0
   11.6010   -0.1550    0.0000 P   0  0
    7.3440   -2.0980    0.0000 O   0  0
   15.8580    1.7880    0.0000 O   0  0
    4.8060   -1.5930    0.0000 O   0  0
    6.0870    0.1650    0.0000 O   0  0
   18.3960    1.2830    0.0000 O   0  0
   17.1150   -0.4750    0.0000 O   0  0
    9.0680   -0.9200    0.0000 O   0  0
   14.1340    0.6100    0.0000 O   0  0
   10.6880    0.2530    0.0000 O   0  0
   12.5140   -0.5630    0.0000 O   0  0
    4.2690   -6.1600    0.0000 O   0  0
   10.4640   -1.1430    0.0000 O   0  0
    9.2920    0.4770    0.0000 O   0  0
   13.9100   -0.7870    0.0000 O   0  0
   12.7380    0.8330    0.0000 O   0  0
   12.0090    0.7580    0.0000 O   0  0
   11.1930   -1.0680    0.0000 O   0  0
    6.0810   -3.3550    0.0000 N   0  0
   17.1210    3.0450    0.0000 N   0  0
    6.0810   -4.9650    0.0000 N   0  0
    4.2690   -3.1600    0.0000 N   0  0
   17.1210    4.6550    0.0000 N   0  0
    3.4030   -4.6600    0.0000 N   0  0
   18.9330    2.8500    0.0000 N   0  0
    2.5370   -3.1600    0.0000 N   0  0
   19.7990    4.3500    0.0000 N   0  0
   18.9330    5.8500    0.0000 N   0  0
    6.3920   -2.4050    0.0000 C   0  0  1  0  0  0
    5.8060   -1.5950    0.0000 C   0  0  1  0  0  0
    6.3950   -0.7870    0.0000 C   0  0  1  0  0  0
    7.3450   -1.0980    0.0000 C   0  0  1  0  0  0
   17.3960    1.2850    0.0000 C   0  0  2  0  0  0
   16.8070    0.4770    0.0000 C   0  0  1  0  0  0
   16.8100    2.0950    0.0000 C   0  0  1  0  0  0
   15.8570    0.7880    0.0000 C   0  0  1  0  0  0
    8.1550   -0.5110    0.0000 C   0  0
    5.1350   -3.6600    0.0000 C   0  0
   15.0470    0.2010    0.0000 C   0  0
    6.6650   -4.1600    0.0000 C   0  0
    5.1350   -4.6600    0.0000 C   0  0
   18.0670    3.3500    0.0000 C   0  0
   16.5370    3.8500    0.0000 C   0  0
    6.3920   -5.9150    0.0000 C   0  0
    4.2690   -5.1600    0.0000 C   0  0
   18.0670    4.3500    0.0000 C   0  0
    3.4030   -3.6600    0.0000 C   0  0
   18.9330    4.8500    0.0000 C   0  0
   19.7990    3.3500    0.0000 C   0  0
  1 10  1  6
  1 12  1  0
  1 15  1  1
  1 16  2  0
  2 11  1  6
  2 13  1  0
  2 17  1  1
  2 18  2  0
  3 12  1  0
  3 13  1  1
  3 19  1  0
  3 20  2  0
  4 31  1  0
  4 34  1  0
  5 37  1  0
  5 38  1  0
 32  6  1  6
 33  7  1  6
 35  8  1  6
 36  9  1  6
 10 39  1  0
 11 41  1  0
 14 47  2  0
 31 21  1  1
 21 40  1  0
 21 42  2  0
 37 22  1  1
 22 44  1  0
 22 45  1  0
 23 42  1  0
 23 43  1  0
 23 46  1  0
 24 40  1  0
 24 49  1  0
 25 45  2  0
 25 48  1  0
 26 47  1  0
 26 49  2  0
 27 44  2  0
 27 51  1  0
 28 49  1  0
 29 50  1  0
 29 51  2  0
 30 50  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 39  1  1
 35 36  1  0
 35 37  1  0
 36 38  1  0
 38 41  1  1
 40 43  2  0
 43 47  1  0
 44 48  1  0
 48 50  2  0
M  END
> <Source>
Internal

> <Source_Id>
36327

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methyl-Gpppa"

> <Canonical_Smiles>
CN1C=N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C6=C1C(=O)N=C(N)N6

> <MMDid>
41833

> <Molecular_Formula>
C21H30N10O17P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
10

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
787.100331

$$$$

  SciTegic01210911002D

 44 47  0  0  1  0            999 V2000
   13.1450    3.8540    0.0000 P   0  0
    2.9140   -4.1070    0.0000 P   0  0
   14.8680    4.0320    0.0000 P   0  0
   16.5910    4.2100    0.0000 P   0  0
   10.6110    2.0900    0.0000 O   0  0
    5.7000   -1.9670    0.0000 O   0  0
    8.0730    2.5940    0.0000 O   0  0
    9.3550    4.3520    0.0000 O   0  0
    4.6830    0.4120    0.0000 O   0  0
    3.2270   -1.2050    0.0000 O   0  0
   12.3350    3.2680    0.0000 O   0  0
    3.3200   -3.1930    0.0000 O   0  0
   13.9550    4.4410    0.0000 O   0  0
   13.7320    3.0440    0.0000 O   0  0
   12.5590    4.6640    0.0000 O   0  0
    2.5070   -5.0200    0.0000 O   0  0
    2.0000   -3.7000    0.0000 O   0  0
    3.8270   -4.5140    0.0000 O   0  0
   15.7810    3.6240    0.0000 O   0  0
   15.2770    4.9450    0.0000 O   0  0
   14.4600    3.1200    0.0000 O   0  0
   17.4010    4.7970    0.0000 O   0  0
   17.1780    3.4000    0.0000 O   0  0
   16.0050    5.0200    0.0000 O   0  0
    9.3480    0.8320    0.0000 N   0  0
    6.6700   -0.4730    0.0000 N   0  0
    7.5360    1.0270    0.0000 N   0  0
    9.3480   -0.7780    0.0000 N   0  0
    7.5360   -1.9730    0.0000 N   0  0
    9.6590    1.7820    0.0000 C   0  0
    9.0730    2.5920    0.0000 C   0  0  1  0  0  0
    9.6620    3.4000    0.0000 C   0  0
   10.6120    3.0900    0.0000 C   0  0  1  0  0  0
    5.8040   -0.9730    0.0000 C   0  0  1  0  0  0
    4.8910   -0.5660    0.0000 C   0  0  1  0  0  0
    4.2220   -1.3090    0.0000 C   0  0  1  0  0  0
    4.7220   -2.1750    0.0000 C   0  0  1  0  0  0
   11.4220    3.6760    0.0000 C   0  0
    8.4020    0.5270    0.0000 C   0  0
    4.3150   -3.0890    0.0000 C   0  0
    8.4020   -0.4730    0.0000 C   0  0
    7.5360   -0.9730    0.0000 C   0  0
    9.9320    0.0270    0.0000 C   0  0
    6.6700    0.5270    0.0000 C   0  0
  1 11  1  0
  1 13  1  0
  1 14  2  0
  1 15  1  0
  2 12  1  0
  2 16  2  0
  2 17  1  0
  2 18  1  0
  3 13  1  0
  3 19  1  0
  3 20  2  0
  3 21  1  0
  4 19  1  0
  4 22  2  0
  4 23  1  0
  4 24  1  0
  5 30  1  0
  5 33  1  0
  6 34  1  0
  6 37  1  0
 31  7  1  6
  8 32  1  0
 35  9  1  1
 36 10  1  1
 11 38  1  0
 12 40  1  0
 25 30  1  0
 25 39  1  0
 25 43  1  0
 34 26  1  6
 26 42  1  0
 26 44  1  0
 27 39  1  0
 27 44  2  0
 28 41  1  0
 28 43  2  0
 29 42  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 38  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 40  1  6
 39 41  2  0
 41 42  1  0
M  END
> <Source>
Internal

> <Source_Id>
36336

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Phosphoribosyl Atp"

> <Canonical_Smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)O)N2C=Nc3c(ncn3C4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@H]4O)C2=N

> <MMDid>
41834

> <Molecular_Formula>
C15H25N5O20P4

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.004343

$$$$

  SciTegic01210911002D

 59 70  0  0  0  0            999 V2000
    5.5550    0.4540    0.0000 C   0  0
    4.7950    0.1500    0.0000 C   0  0
    4.0600    0.5670    0.0000 C   0  0
    3.3430    0.1370    0.0000 C   0  0
    2.5570    0.4130    0.0000 C   0  0
    2.2710    1.1940    0.0000 C   0  0
    1.4310    1.3160    0.0000 C   0  0
    1.0640    2.0400    0.0000 C   0  0
    0.3630    2.4450    0.0000 C   0  0
   -0.3680    2.0690    0.0000 C   0  0
   -1.0260    2.5600    0.0000 C   0  0
   -1.7730    2.2150    0.0000 C   0  0
   -2.4420    2.6980    0.0000 C   0  0
   -3.1890    2.3500    0.0000 C   0  0
   -3.8500    2.8450    0.0000 C   0  0
   -4.5830    2.4580    0.0000 C   0  0
   -4.7010    1.6370    0.0000 O   0  0
   -5.1930    3.0280    0.0000 N   0  0
   -6.0230    2.8780    0.0000 C   0  0
   -6.8410    3.3060    0.0000 C   0  0
   -7.5620    2.9560    0.0000 C   0  0
   -7.6430    2.1300    0.0000 C   0  0
   -7.5880    1.4550    0.0000 C   0  0
   -6.9690    2.0120    0.0000 C   0  0
   -6.6120    2.8250    0.0000 C   0  0
   -6.2860    1.4440    0.0000 C   0  0
   -6.0200    2.0860    0.0000 C   0  0
   -6.8710    1.6050    0.0000 C   0  0
    0.9180    0.7210    0.0000 C   0  0
    1.2110   -0.0090    0.0000 C   0  0
    2.0580   -0.2100    0.0000 N   0  0
    2.5050   -1.0090    0.0000 Ru  0  0
    1.7420   -1.5230    0.0000 N   0  0
    0.9710   -1.1740    0.0000 C   0  0
    0.2400   -1.5260    0.0000 C   0  0
    0.3070   -2.4600    0.0000 C   0  0
    1.0690   -2.8370    0.0000 C   0  0
    1.7980   -2.3240    0.0000 C   0  0
    2.7230   -2.3540    0.0000 C   0  0
    3.0320   -2.9930    0.0000 C   0  0
    3.9300   -3.1330    0.0000 C   0  0
    4.3770   -2.3950    0.0000 C   0  0
    4.0400   -1.6980    0.0000 C   0  0
    3.1350   -1.5900    0.0000 N   0  0
    1.7260   -1.0480    0.0000 N   0  0
    1.0310   -0.6140    0.0000 C   0  0
    0.3270   -0.9370    0.0000 C   0  0
    0.3510   -1.9260    0.0000 C   0  0
    0.9620   -2.2880    0.0000 C   0  0
    1.5600   -1.9620    0.0000 C   0  0
    2.2080   -2.4160    0.0000 C   0  0
    2.4120   -3.2620    0.0000 C   0  0
    3.2220   -3.4680    0.0000 C   0  0
    3.7270   -2.6940    0.0000 C   0  0
    3.5000   -1.9880    0.0000 C   0  0
    2.7490   -1.8010    0.0000 N   0  0
    3.3430   -0.6630    0.0000 N   0  0
    4.1150   -1.0440    0.0000 C   0  0
    4.8120   -0.6470    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 59  1  0
  3  4  1  0
  4  5  2  0
  4 57  1  0
  5  6  1  0
  5 31  1  0
  6  7  2  0
  7  8  1  0
  7 29  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 27  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 22 28  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 44  1  0
 32 45  1  0
 32 56  1  0
 32 57  1  0
 33 34  1  0
 33 38  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 44  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 45 46  1  0
 45 50  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 56  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 57 58  1  0
 58 59  2  0
M  END
> <Source>
Internal

> <Source_Id>
36338

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)"

> <Canonical_Smiles>
CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(CC4C6)C5)C=CN3[Ru]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1

> <MMDid>
41835

> <Molecular_Formula>
C50H57N7ORu

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
7

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
1

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
867.370056

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    2.7190    0.2240    0.0000 O   0  0
    2.0410   -0.2460    0.0000 N   0  0
    1.2950    0.1070    0.0000 C   0  0
    1.2270    0.9290    0.0000 O   0  0
    0.6160   -0.3630    0.0000 C   0  0
   -0.1300   -0.0110    0.0000 C   0  0
   -0.8080   -0.4800    0.0000 C   0  0
   -1.5540   -0.1280    0.0000 P   0  0
   -1.9060   -0.8740    0.0000 O   0  0
   -1.2010    0.6180    0.0000 O   0  0
   -2.3000    0.2240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <Source>
Internal

> <Source_Id>
36358

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Hydroxy-4-Phosphono-Butanamide"

> <Canonical_Smiles>
ONC(=O)CCCP(=O)(O)O

> <MMDid>
41836

> <Molecular_Formula>
C4H10NO5P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
183.029661

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    3.4630   -2.7610    0.0000 N   0  0
    3.4630   -1.9360    0.0000 C   0  0
    4.1780   -1.5230    0.0000 N   0  0
    2.7490   -1.5230    0.0000 C   0  0
    2.7490   -0.6980    0.0000 C   0  0
    2.0340   -0.2860    0.0000 C   0  0
    1.3200   -0.6980    0.0000 C   0  0
    0.5350   -0.4430    0.0000 N   0  0
    0.0500   -1.1110    0.0000 C   0  0
   -0.7750   -1.1110    0.0000 C   0  0
   -1.1870   -0.3960    0.0000 C   0  0
   -0.8520    0.3580    0.0000 N   0  0
   -1.4650    0.9100    0.0000 C   0  0
   -1.4650    1.7350    0.0000 C   0  0
   -2.1790    2.1470    0.0000 C   0  0
   -2.8940    1.7350    0.0000 C   0  0
   -2.8940    0.9100    0.0000 C   0  0
   -2.1790    0.4970    0.0000 C   0  0
   -2.0080   -0.3100    0.0000 N   0  0
   -2.1790    2.9720    0.0000 C   0  0
   -2.8940    3.3850    0.0000 N   0  0
   -1.4650    3.3850    0.0000 N   0  0
    0.5350   -1.7780    0.0000 N   0  0
    1.3200   -1.5230    0.0000 C   0  0
    2.0340   -1.9360    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 25  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 24  2  0
  8  9  2  0
  9 10  1  0
  9 23  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
36364

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bis(5-Amidino-Benzimidazolyl)Methane"

> <Canonical_Smiles>
NC(=N)c1ccc2[nH]c(Cc3nc4ccc(cc4[nH]3)C(=N)N)nc2c1

> <MMDid>
41837

> <Molecular_Formula>
C17H16N8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.149792

$$$$

  SciTegic01210911002D

 29 28  0  0  1  0            999 V2000
    8.7220    0.2840    0.0000 C   0  0
    8.0070   -0.1280    0.0000 C   0  0
    7.2920    0.2840    0.0000 C   0  0
    6.5780   -0.1280    0.0000 C   0  0
    5.8640    0.2840    0.0000 C   0  0
    5.1490   -0.1280    0.0000 C   0  0
    4.4350    0.2840    0.0000 C   0  0
    3.7200   -0.1280    0.0000 C   0  0
    3.0060    0.2840    0.0000 C   0  0
    2.2910   -0.1280    0.0000 C   0  0
    1.5770    0.2840    0.0000 C   0  0
    0.8620   -0.1280    0.0000 C   0  0
    0.8620   -0.9530    0.0000 O   0  0
    0.1480    0.2840    0.0000 O   0  0
   -0.5670   -0.1280    0.0000 C   0  0
   -1.2810    0.2840    0.0000 C   0  0
   -1.2810    1.1100    0.0000 O   0  0
   -1.9960   -0.1280    0.0000 C   0  0
   -2.7100    0.2840    0.0000 O   0  0
   -3.4240   -0.1280    0.0000 P   0  0
   -3.0120   -0.8420    0.0000 O   0  0
   -3.8370    0.5860    0.0000 O   0  0
   -4.1390   -0.5400    0.0000 O   0  0
   -4.8540   -0.1280    0.0000 C   0  0
   -5.5680   -0.5400    0.0000 C   0  0
   -6.2820   -0.1280    0.0000 N   0  0
   -6.6950   -0.8420    0.0000 C   0  0
   -5.8700    0.5860    0.0000 C   0  0
   -6.9970    0.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <Source>
Internal

> <Source_Id>
36366

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"L-Alfa-Lysophosphatidylcholine, Lauroyl"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
41838

> <Molecular_Formula>
C20H43NO7P

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.277716

$$$$

  SciTegic01210911002D

 25 32  0  0  0  0            999 V2000
    2.0620    1.1120    0.0000 C   0  0
    1.5330    1.7390    0.0000 C   0  0
    0.7380    1.4250    0.0000 C   0  0
    0.0610    1.8330    0.0000 C   0  0
   -0.6430    1.5010    0.0000 C   0  0
   -0.7440    0.6740    0.0000 N   0  0
   -1.5820    0.6120    0.0000 C   0  0
   -1.9400   -0.0820    0.0000 C   0  0
   -1.5540   -0.7740    0.0000 C   0  0
   -1.8850   -1.5620    0.0000 C   0  0
   -1.2660   -2.0850    0.0000 C   0  0
   -0.5960   -1.6530    0.0000 C   0  0
    0.0520   -1.9270    0.0000 C   0  0
    1.6810   -0.1510    0.0000 C   0  0
    1.7880   -0.9690    0.0000 C   0  0
    1.1340   -1.4710    0.0000 C   0  0
    0.3720   -1.1550    0.0000 C   0  0
    0.5560   -0.5860    0.0000 N   0  0
   -0.0310   -0.0260    0.0000 Fe  0  0
    0.7380    0.6470    0.0000 N   0  0
    1.6400    0.5080    0.0000 C   0  0
    1.9500   -0.0910    0.0000 C   0  0
   -0.7500   -0.7960    0.0000 N   0  0
   -1.9520    1.3630    0.0000 C   0  0
   -1.3610    1.9150    0.0000 C   0  0
  1  2  2  0
  1 21  1  0
  2  3  1  0
  3  4  2  0
  3 20  1  0
  4  5  1  0
  5  6  2  0
  5 25  1  0
  6  7  1  0
  6 19  1  0
  7  8  2  0
  7 24  1  0
  8  9  1  0
  9 10  2  0
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 10 11  1  0
 11 12  2  0
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 13 14  2  0
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 17 22  1  0
 18 19  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21 22  2  0
 24 25  2  0
M  END
> <Source>
Internal

> <Source_Id>
36367

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Porphyrin Fe(Iii)"

> <Canonical_Smiles>
C1=CC2=CC3=N4C(=Cc5ccc6C=C7C=CC8=N7[Fe]4(N2C1=C8)n56)C=C3

> <MMDid>
41839

> <Molecular_Formula>
C20H12FeN4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.0458108

$$$$

  SciTegic01210911002D

 20 19  0  0  0  0            999 V2000
    6.6000    0.3690    0.0000 C   0  0
    5.9000   -0.0680    0.0000 C   0  0
    5.1720    0.3200    0.0000 C   0  0
    4.4720   -0.1160    0.0000 C   0  0
    3.7440    0.2720    0.0000 C   0  0
    3.0440   -0.1650    0.0000 C   0  0
    2.3160    0.2230    0.0000 C   0  0
    1.6160   -0.2130    0.0000 C   0  0
    0.8880    0.1750    0.0000 C   0  0
    0.1880   -0.2620    0.0000 C   0  0
   -0.5400    0.1260    0.0000 C   0  0
   -1.2400   -0.3100    0.0000 C   0  0
   -1.9690    0.0780    0.0000 C   0  0
   -2.6690   -0.3590    0.0000 C   0  0
   -3.3970    0.0290    0.0000 C   0  0
   -4.0970   -0.4070    0.0000 C   0  0
   -4.8250   -0.0190    0.0000 N   0  0
   -5.2130   -0.7480    0.0000 C   0  0
   -4.4370    0.7090    0.0000 C   0  0
   -5.5530    0.3690    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
36374

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cetyl-Trimethyl-Ammonium"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN(C)(C)C

> <MMDid>
41840

> <Molecular_Formula>
C19H42N

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.331724

$$$$

  SciTegic01210911002D

 34 37  0  0  1  0            999 V2000
    4.2530   -1.5860    0.0000 N   0  0
    4.2530   -0.7610    0.0000 C   0  0
    4.9670   -0.3490    0.0000 N   0  0
    3.5380   -0.3490    0.0000 C   0  0
    3.5380    0.4760    0.0000 C   0  0
    2.8240    0.8890    0.0000 C   0  0
    2.1100    0.4760    0.0000 C   0  0
    1.3250    0.7310    0.0000 N   0  0
    0.8400    0.0640    0.0000 C   0  0
    1.3250   -0.6040    0.0000 N   0  0
    2.1100   -0.3490    0.0000 C   0  0
    2.8240   -0.7610    0.0000 C   0  0
    0.0150    0.0640    0.0000 C   0  0
   -0.3980    0.7780    0.0000 C   0  0
   -1.2220    0.7780    0.0000 C   0  0
   -1.6350    0.0640    0.0000 C   0  0
   -1.2220   -0.6510    0.0000 C   0  0
   -0.3980   -0.6510    0.0000 C   0  0
    0.0150   -1.3650    0.0000 O   0  0
   -1.6350   -1.3650    0.0000 C   0  0
   -2.4600   -1.3650    0.0000 C   0  0
   -2.8720   -2.0800    0.0000 C   0  0
   -2.4600   -2.7940    0.0000 C   0  0
   -1.6350   -2.7940    0.0000 C   0  0
   -1.2220   -2.0800    0.0000 C   0  0
   -0.3980   -2.0800    0.0000 F   0  0
   -1.6350    1.4930    0.0000 C   0  0
   -1.2220    2.2070    0.0000 C   0  0
   -1.6350    2.9220    0.0000 C   0  0
   -2.4600    2.9220    0.0000 O   0  0
   -1.2220    3.6360    0.0000 O   0  0
   -2.4600    1.4930    0.0000 C   0  0
   -2.8720    0.7780    0.0000 O   0  0
   -2.8720    2.2070    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 15 27  1  0
 16 17  2  0
 17 18  1  0
 17 20  1  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  1  0
 32 34  2  0
M  END
> <Source>
Internal

> <Source_Id>
36390

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CRA_17693"

> <Canonical_Smiles>
NC(=N)c1ccc2nc([nH]c2c1)c3cc(cc(c3O)c4ccccc4F)C(CC(=O)O)C(=O)O

> <MMDid>
41841

> <Molecular_Formula>
C24H19FN4O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
462.1339492

$$$$

  SciTegic01210911002D

 49 53  0  0  1  0            999 V2000
    3.5840    3.4100    0.0000 N   0  0
    3.3580    2.6170    0.0000 C   0  0
    2.5590    2.4140    0.0000 O   0  0
    3.9340    2.0260    0.0000 C   0  0
    3.7090    1.2320    0.0000 C   0  0
    4.2840    0.6420    0.0000 N   0  0
    5.0840    0.8430    0.0000 C   0  0
    5.3090    1.6360    0.0000 C   0  0
    4.7340    2.2280    0.0000 C   0  0
    4.9590    3.0220    0.0000 O   0  0
    4.0660   -0.1500    0.0000 C   0  0
    3.2910   -0.4330    0.0000 O   0  0
    3.3230   -1.2560    0.0000 C   0  0
    2.7330   -1.8260    0.0000 C   0  0
    1.9990   -1.4670    0.0000 O   0  0
    1.3360   -1.9900    0.0000 P   0  0
    1.8090   -2.6870    0.0000 O   0  0
    1.0300   -1.2110    0.0000 O   0  0
    0.6050   -2.4170    0.0000 O   0  0
   -0.2100   -2.2180    0.0000 P   0  0
   -0.4810   -3.0100    0.0000 O   0  0
    0.0110   -1.4100    0.0000 O   0  0
   -0.9980   -1.9230    0.0000 O   0  0
   -1.0250   -1.0980    0.0000 C   0  0
   -1.7590   -0.7460    0.0000 C   0  0
   -1.9750    0.0480    0.0000 O   0  0
   -2.8000    0.0980    0.0000 C   0  0
   -3.0920   -0.6950    0.0000 C   0  0
   -3.8500   -1.1020    0.0000 O   0  0
   -4.6110   -0.7080    0.0000 P   0  0
   -5.0740   -1.3990    0.0000 O   0  0
   -4.0290   -0.1260    0.0000 O   0  0
   -5.3460   -0.2960    0.0000 O   0  0
   -2.4450   -1.1950    0.0000 C   0  0
   -2.5580   -1.9960    0.0000 O   0  0
   -2.9890    0.9530    0.0000 N   0  0
   -2.5150    1.6350    0.0000 C   0  0
   -3.0090    2.3060    0.0000 N   0  0
   -3.7760    2.0480    0.0000 C   0  0
   -4.4740    2.4810    0.0000 C   0  0
   -4.4340    1.6930    0.0000 N   0  0
   -5.2160    2.0680    0.0000 N   0  0
   -5.2330    1.2430    0.0000 C   0  0
   -4.5260    0.8160    0.0000 N   0  0
   -3.7760    1.2090    0.0000 C   0  0
    4.1160   -1.4830    0.0000 C   0  0
    4.3930   -2.2580    0.0000 O   0  0
    4.5760   -0.7980    0.0000 C   0  0
    5.4010   -0.7710    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  2  0
  6  7  1  0
  6 11  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  1  0
 11 48  1  0
 12 13  1  0
 13 14  1  0
 13 46  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 34  1  0
 26 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 28 34  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  2  0
 34 35  1  0
 36 37  1  0
 36 45  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 45  2  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
M  END
> <Source>
Internal

> <Source_Id>
36398

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate"

> <Canonical_Smiles>
NC(=O)C1C=N(C=CC1=O)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(OP(=O)(O)O)C3O)n4cnc5c(N)ncnc45)C(O)C2O

> <MMDid>
41842

> <Molecular_Formula>
C21H29N7O18P3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
760.078199

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    3.1660   -2.3180    0.0000 N   0  0
    3.1660   -1.4930    0.0000 C   0  0
    3.8810   -1.0800    0.0000 N   0  0
    2.4520   -1.0800    0.0000 C   0  0
    2.4520   -0.2550    0.0000 C   0  0
    1.7370    0.1570    0.0000 C   0  0
    1.0230   -0.2550    0.0000 C   0  0
    0.2380    0.0000    0.0000 N   0  0
   -0.2470   -0.6680    0.0000 C   0  0
   -1.0720   -0.6680    0.0000 C   0  0
   -1.4840    0.0470    0.0000 C   0  0
   -1.1490    0.8000    0.0000 N   0  0
   -1.7620    1.3520    0.0000 C   0  0
   -1.7620    2.1770    0.0000 C   0  0
   -2.4760    2.5900    0.0000 C   0  0
   -3.1910    2.1770    0.0000 C   0  0
   -3.1910    1.3520    0.0000 C   0  0
   -2.4760    0.9400    0.0000 C   0  0
   -2.3050    0.1330    0.0000 N   0  0
    0.2380   -1.3350    0.0000 N   0  0
    1.0230   -1.0800    0.0000 C   0  0
    1.7370   -1.4930    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 22  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 21  2  0
  8  9  2  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  1  0
M  END
> <Source>
Internal

> <Source_Id>
36407

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hemi-Babim"

> <Canonical_Smiles>
NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1

> <MMDid>
41843

> <Molecular_Formula>
C16H14N6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.127994

$$$$

  SciTegic01210911002D

 50 52  0  0  1  0            999 V2000
    5.6060    2.0070    0.0000 W   0  0
    6.5950    2.1100    0.0000 S   0  0
    6.0130    1.0940    0.0000 S   0  0
    5.2010    2.9150    0.0000 S   0  0
    4.6120    1.9020    0.0000 S   0  0
    3.8890    4.5130    0.0000 P   0  0
    2.5060    2.1570    0.0000 P   0  0
    2.8820    3.5200    0.0000 Mg  0  0
    6.8040    5.0820    0.0000 O   0  0
    3.4860   -0.6240    0.0000 O   0  0
    4.3950    5.3750    0.0000 O   0  0
    2.0000    1.2940    0.0000 O   0  0
   10.3900    2.0040    0.0000 O   0  0
    8.1020   -2.2480    0.0000 O   0  0
    2.8890    4.5200    0.0000 O   0  0
    2.0120    3.0260    0.0000 O   0  0
    4.1410    3.5450    0.0000 O   0  0
    3.2080    1.4450    0.0000 O   0  0
    4.8530    4.2470    0.0000 O   0  0
    3.4740    2.4090    0.0000 O   0  0
    8.5640    3.0470    0.0000 N   0  0
    6.2380   -1.1380    0.0000 N   0  0
    8.5640    5.1170    0.0000 N   0  0
    4.3790   -2.2300    0.0000 N   0  0
   10.4010    5.1600    0.0000 N   0  0
    5.3100   -3.9020    0.0000 N   0  0
   11.3450    3.5390    0.0000 N   0  0
    7.2640   -3.8950    0.0000 N   0  0
   12.2090    5.1280    0.0000 N   0  0
    6.2930   -5.4680    0.0000 N   0  0
    7.6700    3.5820    0.0000 C   0  0
    5.2860   -0.6170    0.0000 C   0  0
    7.6700    4.5820    0.0000 C   0  0
    4.3880   -1.1450    0.0000 C   0  0
    6.8040    3.0820    0.0000 C   0  0
    5.2700    0.4240    0.0000 C   0  0
    5.9380    3.5820    0.0000 C   0  0
    4.4040    0.9240    0.0000 C   0  0
    5.9380    4.5820    0.0000 C   0  0
    3.4940    0.4180    0.0000 C   0  0
    5.4440    5.4520    0.0000 C   0  0
    2.4940    0.4250    0.0000 C   0  0
    9.4700    3.5610    0.0000 C   0  0
    6.2540   -2.2230    0.0000 C   0  0
    9.4700    4.6030    0.0000 C   0  0
    5.3190   -2.7720    0.0000 C   0  0
   10.4010    3.0040    0.0000 C   0  0
    7.2460   -2.7650    0.0000 C   0  0
   11.3450    4.6240    0.0000 C   0  0
    6.2890   -4.4680    0.0000 C   0  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 11  1  0
  6 15  2  0
  6 17  1  0
  6 19  1  0
  7 12  1  0
  7 16  2  0
  7 18  1  0
  7 20  1  0
  9 33  1  0
  9 39  1  0
 10 34  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 47  2  0
 14 48  2  0
 21 31  1  0
 21 43  1  0
 22 32  1  0
 22 44  1  0
 23 33  1  0
 23 45  1  0
 24 34  1  0
 24 46  1  0
 25 45  1  0
 25 49  1  0
 26 46  1  0
 26 50  1  0
 27 47  1  0
 27 49  2  0
 28 48  1  0
 28 50  2  0
 29 49  1  0
 30 50  1  0
 31 33  1  0
 31 35  1  0
 32 34  1  0
 32 36  1  0
 35 37  2  0
 36 38  2  0
 37 39  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 43 45  2  0
 43 47  1  0
 44 46  2  0
 44 48  1  0
M  END
> <Source>
Internal

> <Source_Id>
36426

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"bis(molybdopterin)tungsten cofactor"

> <Canonical_Smiles>
[Mg].[W].NC1=NC(=O)C2=C(NC3OC(COP(=O)(O)O)C(=C(S)C3N2)S)N1.NC4=NC(=O)C5=C(NC6OC(COP(=O)(O)O)C(=C(S)C6N5)S)N4

> <MMDid>
41844

> <Molecular_Formula>
C20H28MgN10O12P2S4W

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1096.875802

$$$$

  SciTegic01210911002D

 14 14  0  0  1  0            999 V2000
    1.4660   -1.6330    0.0000 N   0  0
    0.6740   -1.4010    0.0000 C   0  0
    0.4790   -0.5990    0.0000 C   0  0
    0.1880   -1.3710    0.0000 O   0  0
    1.1750   -0.1560    0.0000 N   0  0
    0.9690    0.6430    0.0000 C   0  0
    1.4940    1.2790    0.0000 O   0  0
    0.1450    0.6930    0.0000 C   0  0
   -0.1570   -0.0740    0.0000 N   0  0
   -0.9560   -0.2810    0.0000 C   0  0
   -1.5340    0.3080    0.0000 C   0  0
   -1.3140    1.1030    0.0000 O   0  0
   -2.3330    0.1010    0.0000 O   0  0
   -0.2980    1.3890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
36427

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium"

> <Canonical_Smiles>
NCC1(O)NC(=O)C(=N1CC(=O)O)O

> <MMDid>
41845

> <Molecular_Formula>
C6H10N3O5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.062047

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.7140   -1.7880    0.0000 O   0  0
    0.7140   -0.9620    0.0000 C   0  0
    1.4290   -0.5500    0.0000 C   0  0
    1.4290    0.2750    0.0000 C   0  0
    0.7140    0.6880    0.0000 C   0  0
    0.0000    0.2750    0.0000 C   0  0
    0.0000   -0.5500    0.0000 C   0  0
   -0.7140   -0.9620    0.0000 O   0  0
   -1.4290   -0.5500    0.0000 S   0  0
   -1.8410   -1.2640    0.0000 O   0  0
   -1.0160    0.1640    0.0000 O   0  0
   -2.1430   -0.1380    0.0000 O   0  0
    0.7140    1.5120    0.0000 N   0  0
    0.0000    1.9250    0.0000 O   0  0
    1.4290    1.9250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 13  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
Internal

> <Source_Id>
36430

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium"

> <Canonical_Smiles>
Oc1ccc(cc1OS(=O)(=O)O)N(=O)O

> <MMDid>
41846

> <Molecular_Formula>
C6H6NO7S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.9865

$$$$

  SciTegic01210911002D

 25 25  0  0  1  0            999 V2000
    1.0290   -3.3330    0.0000 C   0  0
    1.0290   -2.5080    0.0000 C   0  0
    1.7430   -2.0960    0.0000 N   0  0
    1.7430   -1.2700    0.0000 C   0  0
    1.0290   -0.8580    0.0000 C   0  0
    1.0290   -0.0330    0.0000 C   0  0
    1.7430    0.3800    0.0000 O   0  0
    1.7430    1.2040    0.0000 P   0  0
    0.9180    1.2040    0.0000 O   0  0
    2.5680    1.2040    0.0000 O   0  0
    1.7430    2.0300    0.0000 O   0  0
    0.3140   -1.2700    0.0000 C   0  0
   -0.4000   -0.8580    0.0000 C   0  0
   -0.4000   -0.0330    0.0000 N   0  0
   -1.1150    0.3800    0.0000 C   0  0
   -1.1150    1.2040    0.0000 C   0  0
   -1.8290    1.6170    0.0000 C   0  0
   -1.8290    2.4420    0.0000 C   0  0
   -1.1150    2.8540    0.0000 O   0  0
   -2.5440    2.8540    0.0000 O   0  0
   -1.8290   -0.0330    0.0000 C   0  0
   -1.8290   -0.8580    0.0000 O   0  0
   -2.5440    0.3800    0.0000 O   0  0
    0.3140   -2.0960    0.0000 C   0  0
   -0.4000   -2.5080    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 24  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
 12 13  1  0
 12 24  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
36440

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pyridoxyl-Glutamic Acid-5'-Monophosphate"

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CNC(CCC(=O)O)C(=O)O)c1O

> <MMDid>
41847

> <Molecular_Formula>
C13H19N2O9P

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.08282

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
   -0.4150    2.6740    0.0000 C   0  0
    0.1680    2.0900    0.0000 C   0  0
   -0.0450    1.2930    0.0000 C   0  0
    0.5380    0.7100    0.0000 C   0  0
    0.3250   -0.0870    0.0000 N   0  0
    1.1220   -0.3000    0.0000 C   0  0
    1.3350   -1.0970    0.0000 C   0  0
    2.1320   -1.3110    0.0000 C   0  0
    2.3460   -2.1080    0.0000 C   0  0
   -0.4720    0.1260    0.0000 C   0  0
   -0.6860    0.9230    0.0000 C   0  0
   -1.4820    1.1370    0.0000 C   0  0
   -1.6960    1.9340    0.0000 C   0  0
    0.1110   -0.8840    0.0000 C   0  0
   -0.6860   -1.0970    0.0000 C   0  0
   -0.8990   -1.8940    0.0000 C   0  0
   -1.6960   -2.1080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <Source>
Internal

> <Source_Id>
36470

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrabutylammonium Ion"

> <Canonical_Smiles>
CCCCN(CCCC)(CCCC)CCCC

> <MMDid>
41848

> <Molecular_Formula>
C16H36N

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.284774

$$$$

  SciTegic01210911002D

 21 20  0  0  1  0            999 V2000
   -3.2490   -1.0750    0.0000 C   0  0
   -3.2120   -0.2510    0.0000 C   0  0
   -2.4800    0.1300    0.0000 N   0  0
   -1.7850   -0.3140    0.0000 C   0  0
   -1.8220   -1.1380    0.0000 O   0  0
   -1.0530    0.0660    0.0000 C   0  0
   -0.3570   -0.3770    0.0000 C   0  0
    0.3750    0.0030    0.0000 C   0  0
    1.0700   -0.4410    0.0000 C   0  0
    1.8020   -0.0600    0.0000 C   0  0
    2.4980   -0.5040    0.0000 N   0  0
    3.2300   -0.1240    0.0000 C   0  0
    3.2660    0.7000    0.0000 O   0  0
    3.9250   -0.5680    0.0000 C   0  0
    4.6570   -0.1870    0.0000 N   0  0
    1.8390    0.7640    0.0000 C   0  0
    1.1430    1.2080    0.0000 O   0  0
    2.5710    1.1440    0.0000 O   0  0
   -3.9080    0.1930    0.0000 P   0  0
   -3.8710    1.0170    0.0000 O   0  0
   -4.6400   -0.1870    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
 19 20  2  0
 19 21  1  0
M  END
> <Source>
Internal

> <Source_Id>
36480

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate"

> <Canonical_Smiles>
CC(NC(=O)CCCCC(NC(=O)CN)C(=O)O)P(=O)O

> <MMDid>
41849

> <Molecular_Formula>
C11H22N3O6P

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
323.124624

$$$$

  SciTegic01210911002D

 34 39  0  0  0  0            999 V2000
   -1.7470   -3.2140    0.0000 O   0  0
   -0.9400   -3.0420    0.0000 C   0  0
   -0.3880   -3.6550    0.0000 N   0  0
    0.4190   -3.4840    0.0000 N   0  0
    0.6740   -2.6990    0.0000 C   0  0
    1.4810   -2.5270    0.0000 O   0  0
    0.1220   -2.0860    0.0000 C   0  0
    0.3770   -1.3010    0.0000 C   0  0
   -0.1750   -0.6880    0.0000 C   0  0
   -0.9820   -0.8600    0.0000 C   0  0
   -1.2370   -1.6440    0.0000 C   0  0
   -0.6850   -2.2570    0.0000 C   0  0
    0.0800    0.0960    0.0000 N   0  0
    0.8640    0.3520    0.0000 N   0  0
    0.8640    1.1760    0.0000 C   0  0
    1.5320    1.6610    0.0000 C   0  0
    2.2860    1.3260    0.0000 C   0  0
    2.9530    1.8110    0.0000 C   0  0
    3.7070    1.4750    0.0000 C   0  0
    4.3740    1.9600    0.0000 C   0  0
    4.2880    2.7810    0.0000 C   0  0
    3.5340    3.1160    0.0000 C   0  0
    2.8670    2.6310    0.0000 C   0  0
    0.0800    1.4310    0.0000 N   0  0
   -0.4050    0.7640    0.0000 N   0  0
   -1.2300    0.7640    0.0000 C   0  0
   -1.7150    1.4310    0.0000 S   0  0
   -2.5000    1.1760    0.0000 C   0  0
   -3.2140    1.5890    0.0000 C   0  0
   -3.9280    1.1760    0.0000 C   0  0
   -3.9280    0.3520    0.0000 C   0  0
   -3.2140   -0.0610    0.0000 C   0  0
   -2.5000    0.3520    0.0000 C   0  0
   -1.7150    0.0960    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 25  1  0
 14 15  1  0
 15 16  1  0
 15 24  2  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 34  2  0
 27 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
M  END
> <Source>
Internal

> <Source_Id>
36501

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride"

> <Canonical_Smiles>
O=C1NNC(=O)c2cc(ccc12)N3=NC(=NN3c4nc5ccccc5s4)\C=C\c6ccccc6

> <MMDid>
41850

> <Molecular_Formula>
C24H16N7O2S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.108619

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
   -1.0540   -1.2620    0.0000 N   0  0
   -1.1370   -0.4410    0.0000 C   0  0
   -0.4670    0.0420    0.0000 C   0  0
    0.2850   -0.2970    0.0000 C   0  0
    0.4540   -1.1040    0.0000 C   0  0
    1.2740   -1.1940    0.0000 N   0  0
    1.6120   -0.4410    0.0000 C   0  0
    1.0010    0.1130    0.0000 N   0  0
    1.0900    0.9330    0.0000 P   0  0
    0.2700    1.0220    0.0000 O   0  0
    1.9110    0.8440    0.0000 O   0  0
    1.1800    1.7530    0.0000 O   0  0
   -1.8890   -0.1020    0.0000 C   0  0
   -1.9720    0.7180    0.0000 O   0  0
   -2.5580   -0.5850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  2  0
  4  8  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
Internal

> <Source_Id>
36503

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nd1-Phosphonohistidine"

> <Canonical_Smiles>
NC(Cc1cncn1P(=O)(O)O)C(=O)O

> <MMDid>
41851

> <Molecular_Formula>
C6H10N3O5P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
235.035809

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    3.6490   -1.2230    0.0000 C   0  0
    2.8240   -1.2230    0.0000 O   0  0
    2.4110   -0.5090    0.0000 C   0  0
    2.8240    0.2060    0.0000 C   0  0
    2.4110    0.9200    0.0000 C   0  0
    1.5860    0.9200    0.0000 C   0  0
    1.1740    1.6340    0.0000 O   0  0
    1.1740    0.2060    0.0000 C   0  0
    1.5860   -0.5090    0.0000 C   0  0
    0.3490    0.2060    0.0000 C   0  0
   -0.1360    0.8730    0.0000 N   0  0
   -0.9210    0.6180    0.0000 C   0  0
   -1.6350    1.0300    0.0000 C   0  0
   -2.3500    0.6180    0.0000 C   0  0
   -2.3500   -0.2070    0.0000 C   0  0
   -1.6350   -0.6200    0.0000 C   0  0
   -0.9210   -0.2070    0.0000 C   0  0
   -0.1360   -0.4620    0.0000 N   0  0
   -3.0640   -0.6200    0.0000 C   0  0
   -3.0640   -1.4440    0.0000 N   0  0
   -3.7780   -0.2070    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 18  1  0
 11 12  1  0
 12 13  1  0
 12 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 19 21  2  0
M  END
> <Source>
Internal

> <Source_Id>
36506

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine"

> <Canonical_Smiles>
COc1ccc(O)c(c1)c2nc3ccc(cc3[nH]2)C(=N)N

> <MMDid>
41852

> <Molecular_Formula>
C15H14N4O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.111676

$$$$

  SciTegic01210911002D

 19 23  0  0  0  0            999 V2000
    2.4520    0.6440    0.0000 C   0  0
    2.0020    1.3340    0.0000 C   0  0
    1.1790    1.2900    0.0000 C   0  0
    0.8060    0.5570    0.0000 N   0  0
    0.0030    0.3440    0.0000 Pt  0  0
   -0.7990    0.5450    0.0000 N   0  0
   -1.1770    1.2660    0.0000 C   0  0
   -2.0000    1.3010    0.0000 C   0  0
   -2.4450    0.6040    0.0000 C   0  0
   -2.0640   -0.1250    0.0000 C   0  0
   -1.2470   -0.1610    0.0000 C   0  0
   -0.7210   -0.7960    0.0000 C   0  0
   -0.7270   -1.6260    0.0000 C   0  0
   -0.0200   -2.0540    0.0000 C   0  0
    0.7050   -1.6420    0.0000 C   0  0
    0.7140   -0.7960    0.0000 C   0  0
    1.2550   -0.1430    0.0000 C   0  0
    2.0800   -0.0920    0.0000 C   0  0
    0.0030   -0.4510    0.0000 N   0  0
  1  2  1  0
  1 18  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 17  2  0
  5  6  1  0
  5 19  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 19  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 19  1  0
 17 18  1  0
M  END
> <Source>
Internal

> <Source_Id>
36511

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,2':6',2''-Terpyridine Platinum(Ii)"

> <Canonical_Smiles>
C1=CC2=N(C=C1)[Pt]3N4=C(C=CC=C4)C5=CC=CC2=N35

> <MMDid>
41853

> <Molecular_Formula>
C15H11N3Pt

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
1

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.055227

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 Te  0  0
    0.1190    0.3440    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 O   0  0
   -1.3100    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
Internal

> <Source_Id>
36514

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"[Methyltelluro]Acetate"

> <Canonical_Smiles>
C[Te]CC(=O)O

> <MMDid>
41854

> <Molecular_Formula>
C3H6O2Te

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
1

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.9408

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    1.4270   -1.4090    0.0000 N   0  0
    1.4270   -0.5840    0.0000 C   0  0
    2.1420   -0.1720    0.0000 N   0  0
    0.7130   -0.1720    0.0000 C   0  0
    0.7130    0.6530    0.0000 C   0  0
   -0.0020    1.0660    0.0000 C   0  0
   -0.7160    0.6530    0.0000 C   0  0
   -1.5010    0.9080    0.0000 N   0  0
   -1.9860    0.2410    0.0000 C   0  0
   -1.5010   -0.4270    0.0000 N   0  0
   -0.7160   -0.1720    0.0000 C   0  0
   -0.0020   -0.5840    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
Internal

> <Source_Id>
36534

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Amidino-Benzimidazole"

> <Canonical_Smiles>
NC(=N)c1ccc2nc[nH]c2c1

> <MMDid>
41855

> <Molecular_Formula>
C8H8N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.074896

$$$$

  SciTegic01210911002D

 22 23  0  0  1  0            999 V2000
   -1.6280   -2.5090    0.0000 N   0  0
   -2.1800   -1.8960    0.0000 C   0  0
   -2.9870   -2.0680    0.0000 O   0  0
   -1.9250   -1.1110    0.0000 C   0  0
   -1.1410   -0.8560    0.0000 C   0  0
   -0.4730   -1.3410    0.0000 O   0  0
   -1.1410   -0.0320    0.0000 N   0  0
   -1.9250    0.2230    0.0000 C   0  0
   -2.4100   -0.4440    0.0000 N   0  0
   -0.4730    0.4530    0.0000 C   0  0
    0.3110    0.1980    0.0000 O   0  0
    0.7960    0.8660    0.0000 C   0  0
    1.6210    0.8660    0.0000 C   0  0
    2.0340    0.1520    0.0000 O   0  0
    2.8590    0.1520    0.0000 P   0  0
    2.8590    0.9760    0.0000 O   0  0
    2.8590   -0.6740    0.0000 O   0  0
    3.6840    0.1520    0.0000 O   0  0
    0.3110    1.5330    0.0000 C   0  0
    0.5660    2.3180    0.0000 O   0  0
   -0.4730    1.2780    0.0000 C   0  0
   -1.1410    1.7630    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 21  1  0
 11 12  1  0
 12 13  1  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <Source>
Internal

> <Source_Id>
36538

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate"

> <Canonical_Smiles>
NC(=O)C1=C(O)N(CN1)C2OC(COP(=O)(O)O)C(O)C2O

> <MMDid>
41856

> <Molecular_Formula>
C9H16N3O9P

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
341.062419

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
   -0.2590   -4.7120    0.0000 C   0  0
   -0.8110   -4.0990    0.0000 O   0  0
   -0.5560   -3.3140    0.0000 C   0  0
    0.2510   -3.1430    0.0000 C   0  0
    0.5060   -2.3580    0.0000 C   0  0
   -0.0460   -1.7450    0.0000 C   0  0
    0.2090   -0.9600    0.0000 C   0  0
   -0.3430   -0.3470    0.0000 N   0  0
   -0.0880    0.4380    0.0000 C   0  0
    0.7180    0.6090    0.0000 O   0  0
   -0.6400    1.0500    0.0000 N   0  0
   -0.3860    1.8350    0.0000 C   0  0
    0.3990    2.0900    0.0000 S   0  0
    0.3990    2.9150    0.0000 C   0  0
   -0.3860    3.1700    0.0000 C   0  0
   -0.8700    2.5030    0.0000 N   0  0
    1.0660    3.4000    0.0000 N   0  0
    0.9800    4.2200    0.0000 O   0  0
    1.8200    3.0640    0.0000 O   0  0
   -0.8530   -1.9160    0.0000 C   0  0
   -1.1080   -2.7010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 21  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 20  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 14 17  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
M  END
> <Source>
Internal

> <Source_Id>
36543

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea"

> <Canonical_Smiles>
COc1ccc(CNC(=O)Nc2ncc(s2)N(=O)O)cc1

> <MMDid>
41857

> <Molecular_Formula>
C12H13N4O4S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
309.065752

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    1.2110   -1.5160    0.0000 C   0  0
    0.9560   -0.7310    0.0000 N   0  0
    1.4410   -0.0640    0.0000 C   0  0
    0.9560    0.6040    0.0000 N   0  0
    1.2110    1.3890    0.0000 C   0  0
    0.1710    0.3490    0.0000 C   0  0
   -0.5430    0.7620    0.0000 C   0  0
   -0.5430    1.5860    0.0000 O   0  0
   -1.2580    0.3490    0.0000 N   0  0
   -1.2580   -0.4760    0.0000 C   0  0
   -1.9720   -0.8880    0.0000 N   0  0
   -0.5430   -0.8880    0.0000 N   0  0
    0.1710   -0.4760    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
M  END
> <Source>
Internal

> <Source_Id>
36564

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7,9-Dimethylguanine"

> <Canonical_Smiles>
CN1C=N(C)c2c(O)nc(N)nc12

> <MMDid>
41858

> <Molecular_Formula>
C7H10N5O

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.088535

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    1.6270    0.8870    0.0000 N   0  0
    1.5100    0.0710    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    0.0950    0.2750    0.0000 C   0  0
   -0.6710   -0.0310    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -2.0850    0.1730    0.0000 B   0  0
   -1.7790   -0.5930    0.0000 O   0  0
   -2.3910    0.9390    0.0000 O   0  0
   -2.8510   -0.1340    0.0000 O   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
36567

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2(S)-Amino-6-Boronohexanoic Acid"

> <Canonical_Smiles>
NC(CCCCB(O)(O)O)C(=O)O

> <MMDid>
41859

> <Molecular_Formula>
C6H15BNO5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.107961

$$$$

  SciTegic01210911002D

 52 55  0  0  1  0            999 V2000
    3.2680   -5.8500    0.0000 C   0  0
    3.5230   -5.0660    0.0000 O   0  0
    2.9710   -4.4530    0.0000 C   0  0
    2.1640   -4.6240    0.0000 O   0  0
    3.2260   -3.6680    0.0000 C   0  0
    4.0110   -3.4130    0.0000 C   0  0
    4.0110   -2.5880    0.0000 C   0  0
    3.2260   -2.3330    0.0000 C   0  0
    2.7410   -3.0010    0.0000 N   0  0
    1.9160   -3.0010    0.0000 C   0  0
    1.5040   -3.7150    0.0000 O   0  0
    1.5040   -2.2860    0.0000 C   0  0
    1.9160   -1.5720    0.0000 C   0  0
    0.6790   -2.2860    0.0000 N   0  0
    0.2660   -1.5720    0.0000 P   0  0
   -0.4480   -1.9840    0.0000 O   0  0
    0.9810   -1.1590    0.0000 O   0  0
   -0.1460   -0.8570    0.0000 C   0  0
   -0.9710   -0.8570    0.0000 C   0  0
   -1.3840   -1.5720    0.0000 C   0  0
   -2.2090   -1.5720    0.0000 C   0  0
   -2.6210   -2.2860    0.0000 C   0  0
   -2.2090   -3.0010    0.0000 C   0  0
   -1.3840   -3.0010    0.0000 C   0  0
   -0.9710   -2.2860    0.0000 C   0  0
    0.2660   -0.1430    0.0000 N   0  0
   -0.1460    0.5720    0.0000 C   0  0
   -0.9710    0.5720    0.0000 O   0  0
    0.2660    1.2860    0.0000 C   0  0
    1.0910    1.2860    0.0000 C   0  0
    1.5040    2.0010    0.0000 C   0  0
    2.3290    2.0010    0.0000 C   0  0
    2.7410    2.7150    0.0000 C   0  0
    3.5660    2.7150    0.0000 N   0  0
   -0.1460    2.0010    0.0000 N   0  0
    0.2660    2.7150    0.0000 C   0  0
    1.0910    2.7150    0.0000 O   0  0
   -0.1460    3.4300    0.0000 C   0  0
    0.1890    4.1830    0.0000 C   0  0
   -0.4240    4.7350    0.0000 C   0  0
   -1.1380    4.3230    0.0000 C   0  0
   -0.9670    3.5160    0.0000 N   0  0
   -1.5190    2.9030    0.0000 C   0  0
   -1.2640    2.1180    0.0000 O   0  0
   -2.3260    3.0740    0.0000 O   0  0
   -2.8780    2.4610    0.0000 C   0  0
   -3.6850    2.6330    0.0000 C   0  0
   -3.9400    3.4170    0.0000 C   0  0
   -4.7470    3.5890    0.0000 C   0  0
   -5.2990    2.9760    0.0000 C   0  0
   -5.0440    2.1910    0.0000 C   0  0
   -4.2370    2.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 18 26  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 42  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 52  2  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
M  END
> <Source>
Internal

> <Source_Id>
36572

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome"

> <Canonical_Smiles>
COC(=O)C1CCCN1C(=O)C(C)NP(=O)(O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)OCc4ccccc4

> <MMDid>
41860

> <Molecular_Formula>
C36H51N6O9P

> <H_Count>
51

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
742.345516

$$$$

  SciTegic01210911002D

 64 72  0  0  0  0            999 V2000
    4.2130   -3.8580    0.0000 O   0  0
    3.4980   -4.3270    0.0000 S   0  0
    2.9120   -4.9530    0.0000 O   0  0
    4.0430   -4.9860    0.0000 O   0  0
    2.9570   -3.6400    0.0000 C   0  0
    3.1260   -2.7950    0.0000 C   0  0
    2.6220   -2.1280    0.0000 C   0  0
    2.2220   -1.7720    0.0000 C   0  0
    1.5810   -3.1240    0.0000 C   0  0
    2.1110   -3.7640    0.0000 C   0  0
    1.3970   -1.7720    0.0000 C   0  0
    1.1600    0.6950    0.0000 C   0  0
    0.1590   -1.0570    0.0000 N   0  0
    1.9850   -0.7340    0.0000 C   0  0
    1.5510    1.2590    0.0000 C   0  0
    2.2770    1.7420    0.0000 C   0  0
    3.0650    1.4060    0.0000 C   0  0
    3.8220    1.7760    0.0000 C   0  0
    3.9700    2.6240    0.0000 C   0  0
    3.1670    2.9350    0.0000 C   0  0
    2.3960    2.5920    0.0000 C   0  0
    4.7010    3.1140    0.0000 S   0  0
    4.3290    3.8860    0.0000 O   0  0
    5.2620    2.4690    0.0000 O   0  0
    5.4140    3.5940    0.0000 O   0  0
    0.6740    1.3720    0.0000 C   0  0
    0.7970    2.2170    0.0000 N   0  0
   -0.0510    2.0580    0.0000 C   0  0
   -0.9750    1.6140    0.0000 C   0  0
   -1.3250    0.7770    0.0000 C   0  0
   -2.1770    0.7580    0.0000 N   0  0
   -2.0130   -0.0670    0.0000 C   0  0
   -2.2200   -0.6560    0.0000 C   0  0
   -1.3960   -0.1260    0.0000 C   0  0
   -1.6730   -1.0130    0.0000 C   0  0
   -1.0880   -1.6990    0.0000 C   0  0
   -0.9180   -2.5380    0.0000 C   0  0
   -0.2030   -2.9740    0.0000 C   0  0
    0.9840   -2.4860    0.0000 C   0  0
   -0.2290   -1.5880    0.0000 N   0  0
   -2.3010   -1.6670    0.0000 C   0  0
   -3.1350   -1.4550    0.0000 C   0  0
   -3.9140   -1.7460    0.0000 C   0  0
   -3.8580   -2.6000    0.0000 C   0  0
   -3.0890   -2.9770    0.0000 C   0  0
   -2.3880   -2.5230    0.0000 C   0  0
   -4.5830   -3.0760    0.0000 S   0  0
   -4.1820   -3.8330    0.0000 O   0  0
   -5.1250   -2.4130    0.0000 O   0  0
   -5.2900   -3.5480    0.0000 O   0  0
   -1.6810    2.1870    0.0000 C   0  0
   -1.5140    3.0350    0.0000 C   0  0
   -1.6860    3.8520    0.0000 C   0  0
   -2.5380    3.9240    0.0000 C   0  0
   -2.8540    3.1220    0.0000 C   0  0
   -2.5320    2.3370    0.0000 C   0  0
   -2.9770    4.6820    0.0000 S   0  0
   -3.7460    4.3080    0.0000 O   0  0
   -2.3150    5.2260    0.0000 O   0  0
   -3.4430    5.3970    0.0000 O   0  0
   -0.6920    2.2570    0.0000 C   0  0
   -0.1960    1.4320    0.0000 C   0  0
    1.1600   -0.7340    0.0000 C   0  0
    0.7480   -0.0200    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 11 12  2  0
 11 39  1  0
 12 13  1  0
 12 64  1  0
 13 14  1  0
 14 15  2  0
 14 63  1  0
 15 16  1  0
 15 26  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 26 27  2  0
 26 62  1  0
 27 28  1  0
 28 29  2  0
 28 61  1  0
 29 30  1  0
 29 51  1  0
 30 31  1  0
 30 34  2  0
 31 32  1  0
 32 33  2  0
 32 35  1  0
 33 34  1  0
 35 36  2  0
 35 41  1  0
 36 37  1  0
 36 40  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 42  1  0
 41 46  2  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 44 47  1  0
 45 46  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
 51 52  1  0
 51 56  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 54 57  1  0
 55 56  1  0
 57 58  2  0
 57 59  2  0
 57 60  1  0
 61 62  2  0
 63 64  2  0
M  END
> <Source>
Internal

> <Source_Id>
36580

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine"

> <Canonical_Smiles>
OS(=O)(=O)c1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(cc4)S(=O)(=O)O)c5ccc([nH]5)c(c6ccc(cc6)S(=O)(=O)O)c7ccc(n7)c(c8C=Cc2[nH]8)c9ccc(cc9)S(=O)(=O)O

> <MMDid>
41861

> <Molecular_Formula>
C44H30N4O12S4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
934.07431

$$$$

  SciTegic01210911002D

 30 36  0  0  0  0            999 V2000
   -2.4200   -1.3310    0.0000 C   0  0
   -2.4250   -0.5090    0.0000 C   0  0
   -1.7200   -0.1180    0.0000 C   0  0
   -0.9820   -0.5110    0.0000 N   0  0
   -0.9820   -1.3240    0.0000 C   0  0
   -1.7050   -1.7420    0.0000 C   0  0
   -0.1910   -1.5870    0.0000 C   0  0
    0.1470   -2.3480    0.0000 C   0  0
    0.9650   -2.4380    0.0000 C   0  0
    1.4550   -1.7750    0.0000 C   0  0
    1.1160   -1.0400    0.0000 C   0  0
    0.2950   -0.9300    0.0000 N   0  0
   -0.1610   -0.2000    0.0000 Ru  0  0
    0.2240    0.5800    0.0000 N   0  0
    1.0890    0.3720    0.0000 C   0  0
    1.4930    0.9300    0.0000 C   0  0
    0.9720    1.7150    0.0000 N   0  0
    0.2680    1.4810    0.0000 C   0  0
    0.6740    0.0740    0.0000 N   0  0
    1.4810   -0.2950    0.0000 C   0  0
    2.1930    0.1210    0.0000 C   0  0
    2.2030    0.9350    0.0000 C   0  0
    1.5020    1.3960    0.0000 C   0  0
    0.6830    0.9080    0.0000 C   0  0
   -0.2220    1.1310    0.0000 C   0  0
   -0.5440    1.9290    0.0000 C   0  0
   -1.3530    2.0340    0.0000 C   0  0
   -1.8530    1.3910    0.0000 C   0  0
   -1.5270    0.6430    0.0000 C   0  0
   -0.6760    0.5060    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 13 30  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  END
> <Source>
Internal

> <Source_Id>
36583

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii)"

> <Canonical_Smiles>
C1=CC2=N(C=C1)[Ru]3(N4=C(C=CC=C4)C5=N3C=CC=C5)(N6=C2C=CC=C6)n7ccnc7

> <MMDid>
41862

> <Molecular_Formula>
C23H19N6Ru

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
1

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
475.074717

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
   -0.9390    1.1070    0.0000 N   0  0
   -0.7990    0.2940    0.0000 C   0  0
   -1.4330   -0.2340    0.0000 N   0  0
   -0.0240    0.0090    0.0000 N   0  0
    0.2000   -0.7850    0.0000 C   0  0
    1.0240   -0.8170    0.0000 N   0  0
    1.3090   -0.0430    0.0000 C   0  0
    0.6610    0.4680    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
M  END
> <Source>
Internal

> <Source_Id>
36619

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,2,4-Triazole-Carboxamidine"

> <Canonical_Smiles>
NC(=N)n1cncn1

> <MMDid>
41863

> <Molecular_Formula>
C3H5N5

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
111.054495

$$$$

  SciTegic01210911002D

 28 30  0  0  1  0            999 V2000
    3.8580   -2.0570    0.0000 N   0  0
    3.8580   -1.2320    0.0000 C   0  0
    4.5730   -0.8200    0.0000 N   0  0
    3.1440   -0.8200    0.0000 C   0  0
    3.1440    0.0050    0.0000 C   0  0
    2.4300    0.4180    0.0000 C   0  0
    1.7150    0.0050    0.0000 C   0  0
    0.9300    0.2600    0.0000 N   0  0
    0.4460   -0.4070    0.0000 C   0  0
    0.9300   -1.0750    0.0000 N   0  0
    1.7150   -0.8200    0.0000 C   0  0
    2.4300   -1.2320    0.0000 C   0  0
   -0.3800   -0.4070    0.0000 C   0  0
   -0.7920    0.3070    0.0000 C   0  0
   -1.6170    0.3070    0.0000 C   0  0
   -2.0300   -0.4070    0.0000 C   0  0
   -1.6170   -1.1220    0.0000 C   0  0
   -2.0300   -1.8360    0.0000 Br  0  0
   -0.7920   -1.1220    0.0000 C   0  0
   -0.3800   -1.8360    0.0000 O   0  0
   -2.0300    1.0220    0.0000 C   0  0
   -1.6170    1.7360    0.0000 C   0  0
   -2.0300    2.4510    0.0000 C   0  0
   -2.8540    2.4510    0.0000 O   0  0
   -1.6170    3.1650    0.0000 O   0  0
   -2.8540    1.0220    0.0000 C   0  0
   -3.2670    0.3070    0.0000 O   0  0
   -3.2670    1.7360    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 19  2  0
 14 15  2  0
 15 16  1  0
 15 21  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
Internal

> <Source_Id>
36630

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CRA_16847"

> <Canonical_Smiles>
NC(=N)c1ccc2nc([nH]c2c1)c3cc(cc(Br)c3O)C(CC(=O)O)C(=O)O

> <MMDid>
41864

> <Molecular_Formula>
C18H15BrN4O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.0225836

$$$$

  SciTegic01210911002D

 35 38  0  0  1  0            999 V2000
   -0.0150   -2.7140    0.0000 C   0  0
    0.3980   -2.0000    0.0000 O   0  0
    1.2230   -2.0000    0.0000 C   0  0
    1.6350   -2.7140    0.0000 C   0  0
    2.4600   -2.7140    0.0000 C   0  0
    2.8730   -2.0000    0.0000 C   0  0
    2.4600   -1.2850    0.0000 C   0  0
    1.6350   -1.2850    0.0000 C   0  0
    1.2230   -0.5710    0.0000 C   0  0
    1.6350    0.1440    0.0000 C   0  0
    1.2230    0.8580    0.0000 C   0  0
    0.3980    0.8580    0.0000 C   0  0
   -0.0150    0.1440    0.0000 C   0  0
    0.3980   -0.5710    0.0000 C   0  0
   -0.0150   -1.2850    0.0000 O   0  0
   -0.8400    0.1440    0.0000 C   0  0
   -1.3240    0.8110    0.0000 N   0  0
   -2.1090    0.5560    0.0000 C   0  0
   -2.8240    0.9690    0.0000 C   0  0
   -3.5380    0.5560    0.0000 C   0  0
   -3.5380   -0.2690    0.0000 C   0  0
   -2.8240   -0.6810    0.0000 C   0  0
   -2.1090   -0.2690    0.0000 C   0  0
   -1.3240   -0.5240    0.0000 N   0  0
   -4.2520   -0.6810    0.0000 C   0  0
   -4.2520   -1.5060    0.0000 N   0  0
   -4.9670   -0.2690    0.0000 N   0  0
    1.6350    1.5730    0.0000 C   0  0
    2.4600    1.5730    0.0000 C   0  0
    2.8730    2.2870    0.0000 C   0  0
    2.4600    3.0020    0.0000 O   0  0
    3.6980    2.2870    0.0000 O   0  0
    1.2230    2.2870    0.0000 C   0  0
    0.3980    2.2870    0.0000 O   0  0
    1.6350    3.0020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 11 28  1  0
 12 13  2  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 25  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
Internal

> <Source_Id>
36645

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CRA_17312"

> <Canonical_Smiles>
COc1ccccc1c2cc(cc(c2O)c3nc4ccc(cc4[nH]3)C(=N)N)C(CC(=O)O)C(=O)O

> <MMDid>
41865

> <Molecular_Formula>
C25H22N4O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.153936

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0530   -3.0860    0.0000 O   0  0
    0.0530   -2.2610    0.0000 C   0  0
    0.7670   -1.8490    0.0000 C   0  0
    0.7670   -1.0240    0.0000 C   0  0
    0.0530   -0.6110    0.0000 C   0  0
   -0.6620   -1.0240    0.0000 C   0  0
   -0.6620   -1.8490    0.0000 C   0  0
   -1.3760   -2.2610    0.0000 O   0  0
    0.0530    0.2140    0.0000 As  0  0
   -0.7720    0.2140    0.0000 C   0  0
   -1.1850    0.9280    0.0000 C   0  0
   -2.0100    0.9280    0.0000 C   0  0
   -2.4220    0.2140    0.0000 C   0  0
   -2.0100   -0.5010    0.0000 C   0  0
   -1.1850   -0.5010    0.0000 C   0  0
    0.8780    0.2140    0.0000 C   0  0
    1.2900   -0.5010    0.0000 C   0  0
    2.1150   -0.5010    0.0000 C   0  0
    2.5280    0.2140    0.0000 C   0  0
    2.1150    0.9280    0.0000 C   0  0
    1.2900    0.9280    0.0000 C   0  0
    0.0530    1.0390    0.0000 C   0  0
    0.7670    1.4510    0.0000 C   0  0
    0.7670    2.2760    0.0000 C   0  0
    0.0530    2.6890    0.0000 C   0  0
   -0.6620    2.2760    0.0000 C   0  0
   -0.6620    1.4510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  9 16  1  0
  9 22  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  1  0
 22 27  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
36646

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium"

> <Canonical_Smiles>
Oc1ccc(cc1O)[AsH](c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
41866

> <Molecular_Formula>
C24H21AsO2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.0757514

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    4.5980    0.0000    0.0000 N   0  0  0  0  0  5
    4.5980   -1.0000    0.0000 C   0  0  2  0  0  0
    5.4640   -1.5000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    5.5980    0.0000    0.0000 C   0  0
    4.5980   -3.0000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    2.8660    3.0000    0.0000 C   0  0
    2.8660    4.0000    0.0000 C   0  0
    2.0000    2.5000    0.0000 C   0  0
  2  1  1  6
  1  5  1  0
  1  7  1  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  9  1  0
  5 10  1  0
  6  8  1  0
  8  9  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
Internal

> <Source_Id>
36657

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-azabisabolene"

> <Canonical_Smiles>
C[NH2](CCC=C(C)C)[C@@H]1CCC(=CC1)C

> <MMDid>
41867

> <Molecular_Formula>
C14H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.214349

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    2.6610    0.0120    0.0000 C   0  0
    1.9140    0.4550    0.0000 C   0  0
    1.3600    1.0750    0.0000 C   0  0
    1.8950    1.6510    0.0000 C   0  0
    1.3550    2.2580    0.0000 C   0  0
    1.7720    2.9600    0.0000 C   0  0
    2.5950    2.9780    0.0000 O   0  0
    1.3260    3.6530    0.0000 O   0  0
    0.5710    0.7760    0.0000 C   0  0
   -0.0940    1.1790    0.0000 C   0  0
   -0.7980    0.8440    0.0000 C   0  0
   -1.5230    1.2560    0.0000 C   0  0
   -2.1120    0.6860    0.0000 C   0  0
   -2.9420    0.8880    0.0000 C   0  0
   -1.7240   -0.0670    0.0000 C   0  0
   -0.8880    0.0120    0.0000 N   0  0
   -0.1530   -0.6920    0.0000 Co  0  0
    0.5710   -0.0380    0.0000 N   0  0
    1.7000    0.1270    0.0000 C   0  0
    1.8140   -0.6900    0.0000 C   0  0
    1.1640   -1.1970    0.0000 C   0  0
    1.2780   -2.0140    0.0000 C   0  0
    1.4290   -2.0270    0.0000 C   0  0
    1.2610   -2.8260    0.0000 C   0  0
    0.6220   -2.1020    0.0000 C   0  0
    0.3990   -0.8880    0.0000 N   0  0
    0.0340   -2.5560    0.0000 C   0  0
   -0.6480   -2.2850    0.0000 C   0  0
   -0.8360   -1.4470    0.0000 N   0  0
   -1.6510   -1.4640    0.0000 C   0  0
   -2.0620   -0.7780    0.0000 C   0  0
   -1.9240   -2.2830    0.0000 C   0  0
   -1.2360   -2.7740    0.0000 C   0  0
   -0.6360   -3.4300    0.0000 C   0  0
   -1.1700   -4.0520    0.0000 C   0  0
   -2.3600   -3.0160    0.0000 C   0  0
    1.8680   -0.3980    0.0000 C   0  0
    1.2210    0.2710    0.0000 C   0  0
   -1.6380    2.1100    0.0000 C   0  0
   -0.9900    2.6400    0.0000 C   0  0
   -1.1040    3.4580    0.0000 C   0  0
   -1.8680    3.7670    0.0000 O   0  0
   -0.4530    3.9650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  2  0
  3  4  1  0
  3  9  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 18  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 12 39  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 31  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 17 29  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 26  1  0
 22 23  2  0
 22 37  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 32 36  1  0
 33 34  1  0
 34 35  2  0
 37 38  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
M  END
> <Source>
Internal

> <Source_Id>
36666

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Protoporphyrin Ix Containing Co"

> <Canonical_Smiles>
CC1=C(C=C)C2=CC3=N4C(=Cc5c(C)c(CCC(=O)O)c6C=C7C(=C(C)C8=N7[Co]4(N2C1=C8)n56)CCC(=O)O)C(=C3C)C=C

> <MMDid>
41868

> <Molecular_Formula>
C34H32CoN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.1755562

$$$$

  SciTegic01210911002D

 48 53  0  0  1  0            999 V2000
    4.5600   -4.0480    0.0000 N   0  0
    3.7350   -4.0380    0.0000 C   0  0
    3.3310   -3.3190    0.0000 N   0  0
    2.5060   -3.3100    0.0000 C   0  0
    2.1010   -2.5910    0.0000 O   0  0
    2.0860   -4.0200    0.0000 N   0  0
    2.4900   -4.7390    0.0000 C   0  0
    3.3140   -4.7480    0.0000 C   0  0
    1.2620   -4.0110    0.0000 C   0  0
    0.7860   -3.3400    0.0000 O   0  0
   -0.0010   -3.5860    0.0000 C   0  0
   -0.6740   -3.1260    0.0000 C   0  0
   -0.5400   -2.3210    0.0000 O   0  0
   -1.2400   -1.8470    0.0000 P   0  0
   -1.7640   -2.5080    0.0000 O   0  0
   -0.5670   -1.3450    0.0000 O   0  0
   -1.8660   -1.2740    0.0000 O   0  0
   -1.8630   -0.4330    0.0000 P   0  0
   -2.7000   -0.3590    0.0000 O   0  0
   -1.0240   -0.4000    0.0000 O   0  0
   -1.7340    0.4000    0.0000 O   0  0
   -0.9450    0.6800    0.0000 C   0  0
   -0.7350    1.5510    0.0000 C   0  0
    0.0020    1.8620    0.0000 O   0  0
    0.0910    2.6590    0.0000 C   0  0
    0.8040    2.9830    0.0000 N   0  0
    0.8840    3.8000    0.0000 C   0  0
    1.6190    4.1200    0.0000 N   0  0
    1.7120    4.9400    0.0000 C   0  0
    2.4660    5.2650    0.0000 N   0  0
    1.0470    5.4340    0.0000 N   0  0
    0.2900    5.1060    0.0000 C   0  0
   -0.3730    5.5960    0.0000 O   0  0
    0.2020    4.3020    0.0000 C   0  0
   -0.5340    3.9660    0.0000 N   0  0
   -0.6080    3.1790    0.0000 C   0  0
   -1.3850    2.8300    0.0000 C   0  0
   -1.3850    2.0420    0.0000 C   0  0
   -2.0860    1.7180    0.0000 S   0  0
   -2.6610    2.3860    0.0000 Mo  0  0
   -3.1350    3.1280    0.0000 O   0  0
   -2.7640    1.5490    0.0000 O   0  0
   -3.5720    2.1880    0.0000 O   0  0
   -2.2200    3.1120    0.0000 S   0  0
   -0.0110   -4.4100    0.0000 C   0  0
   -0.6870   -4.8860    0.0000 O   0  0
    0.7690   -4.6740    0.0000 C   0  0
    1.0140   -5.4600    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  9  1  0
  7  8  2  0
  9 10  1  0
  9 47  1  0
 10 11  1  0
 11 12  1  0
 11 45  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 38  1  0
 24 25  1  0
 25 26  1  0
 25 36  1  0
 26 27  1  0
 27 28  1  0
 27 34  2  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 44  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 40 44  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
M  END
> <Source>
Internal

> <Source_Id>
36684

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Molybdenum Cofactor"

> <Canonical_Smiles>
NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC4Nc5nc(N)nc(O)c5NC4C6=C3S[Mo](O)(O)(O)S6)C(O)C2O

> <MMDid>
41869

> <Molecular_Formula>
C19H27MoN8O16P2S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
840.952983

$$$$

  SciTegic01210911002D

 57 57  0  0  1  0            999 V2000
    5.9160  -11.8100    0.0000 C   0  0
    5.2020  -11.3980    0.0000 C   0  0
    5.2020  -10.5730    0.0000 C   0  0
    4.4870  -10.1600    0.0000 C   0  0
    4.4870   -9.3360    0.0000 C   0  0
    3.7730   -8.9230    0.0000 C   0  0
    3.7730   -8.0980    0.0000 C   0  0
    3.0580   -7.6860    0.0000 C   0  0
    3.0580   -6.8600    0.0000 C   0  0
    2.3440   -6.4480    0.0000 C   0  0
    2.3440   -5.6230    0.0000 C   0  0
    1.6300   -5.2100    0.0000 C   0  0
    1.6300   -4.3860    0.0000 C   0  0
    0.9150   -3.9730    0.0000 C   0  0
    0.9150   -3.1480    0.0000 C   0  0
    0.2010   -2.7360    0.0000 C   0  0
   -0.5140   -3.1480    0.0000 O   0  0
    0.2010   -1.9100    0.0000 O   0  0
   -0.5140   -1.4980    0.0000 C   0  0
   -0.5140   -0.6730    0.0000 C   0  0
    0.2010   -0.2600    0.0000 C   0  0
    0.9150   -0.6730    0.0000 O   0  0
    1.6300   -0.2600    0.0000 P   0  0
    2.0420   -0.9750    0.0000 O   0  0
    1.2170    0.4540    0.0000 O   0  0
    2.3440    0.1520    0.0000 O   0  0
    2.3440    0.9770    0.0000 C   0  0
    3.0580    1.3900    0.0000 C   0  0
    3.7730    0.9770    0.0000 O   0  0
    3.0580    2.2140    0.0000 C   0  0
    3.7730    2.6270    0.0000 O   0  0
    2.3440    2.6270    0.0000 C   0  0
    2.3440    3.4520    0.0000 O   0  0
    1.6300    2.2140    0.0000 C   0  0
    0.9150    2.6270    0.0000 O   0  0
    1.6300    1.3900    0.0000 C   0  0
    0.9150    0.9770    0.0000 O   0  0
   -1.2280   -0.2600    0.0000 O   0  0
   -1.2280    0.5640    0.0000 C   0  0
   -0.5140    0.9770    0.0000 O   0  0
   -1.9430    0.9770    0.0000 C   0  0
   -1.9430    1.8020    0.0000 C   0  0
   -2.6570    2.2140    0.0000 C   0  0
   -2.6570    3.0400    0.0000 C   0  0
   -3.3720    3.4520    0.0000 C   0  0
   -3.3720    4.2770    0.0000 C   0  0
   -4.0860    4.6900    0.0000 C   0  0
   -4.0860    5.5140    0.0000 C   0  0
   -4.8010    5.9270    0.0000 C   0  0
   -4.8010    6.7520    0.0000 C   0  0
   -5.5150    7.1640    0.0000 C   0  0
   -5.5150    7.9900    0.0000 C   0  0
   -6.2300    8.4020    0.0000 C   0  0
   -6.2300    9.2270    0.0000 C   0  0
   -6.9440    9.6400    0.0000 C   0  0
   -6.9440   10.4640    0.0000 C   0  0
   -7.6590   10.8770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 38  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
M  END
> <Source>
Internal

> <Source_Id>
36690

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,2-Diacyl-Sn-Glycero-3-Phosphoinositol"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
41870

> <Molecular_Formula>
C43H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
836.541482

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    1.1600   -1.4290    0.0000 O   0  0
    0.4170   -1.0070    0.0000 V   0  0
    0.1900   -1.8310    0.0000 O   0  0
    0.9890   -0.4100    0.0000 O   0  0
    1.0070    0.4170    0.0000 V   0  0
    1.4290    1.1600    0.0000 O   0  0
    1.8310    0.1900    0.0000 O   0  0
    0.4100    0.9890    0.0000 O   0  0
   -0.4170    1.0070    0.0000 V   0  0
   -1.1600    1.4290    0.0000 O   0  0
   -0.1900    1.8310    0.0000 O   0  0
   -0.9890    0.4100    0.0000 O   0  0
   -1.0070   -0.4170    0.0000 V   0  0
   -1.4290   -1.1600    0.0000 O   0  0
   -1.8310   -0.1900    0.0000 O   0  0
   -0.4100   -0.9890    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 16  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source>
Internal

> <Source_Id>
36692

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cyclo-Tetrametavanadate"

> <Canonical_Smiles>
O[V]1(O)O[V](O)(O)O[V](O)(O)O[V](O)(O)O1

> <MMDid>
41871

> <Molecular_Formula>
H8O12V4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
4

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.7902312

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0
    0.0000    0.0000    0.0000 Zn  0  0
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Source>
Internal

> <Source_Id>
36705

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Zinc Trihydroxide"

> <Canonical_Smiles>
O[Zn](O)O

> <MMDid>
41872

> <Molecular_Formula>
H3O3Zn

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
114.9373666

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
   -2.5340    1.7040    0.0000 C   0  0
   -1.7090    1.7040    0.0000 C   0  0
   -1.2970    2.4180    0.0000 N   0  0
   -0.8840    3.1330    0.0000 C   0  0
   -2.0110    2.8310    0.0000 C   0  0
   -2.0110    3.6560    0.0000 C   0  0
   -0.5820    2.0060    0.0000 C   0  0
   -0.5820    1.1810    0.0000 C   0  0
    0.1320    0.7680    0.0000 C   0  0
    0.1320   -0.0570    0.0000 N   0  0
   -0.5820   -0.4690    0.0000 C   0  0
   -1.2970   -0.0570    0.0000 C   0  0
   -2.0110   -0.4690    0.0000 C   0  0
   -2.7260   -0.0570    0.0000 N   0  0
   -2.0110   -1.2940    0.0000 C   0  0
   -1.2970   -1.7070    0.0000 C   0  0
   -0.5820   -1.2940    0.0000 C   0  0
    0.1320   -1.7070    0.0000 C   0  0
    0.1320   -2.5320    0.0000 C   0  0
    0.8470   -2.9440    0.0000 C   0  0
    1.5610   -2.5320    0.0000 C   0  0
    2.2760   -2.9440    0.0000 N   0  0
    1.5610   -1.7070    0.0000 C   0  0
    0.8470   -1.2940    0.0000 C   0  0
    0.8470   -0.4690    0.0000 C   0  0
    1.5610   -0.0570    0.0000 C   0  0
    2.2760   -0.4690    0.0000 C   0  0
    2.9900   -0.0570    0.0000 C   0  0
    2.9900    0.7680    0.0000 C   0  0
    2.2760    1.1810    0.0000 C   0  0
    1.5610    0.7680    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 25  2  0
 11 12  1  0
 11 17  2  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  2  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
M  END
> <Source>
Internal

> <Source_Id>
36706

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Propidium"

> <Canonical_Smiles>
CCN(C)(CC)CCCN1=C(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14

> <MMDid>
41873

> <Molecular_Formula>
C27H34N4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.278346

$$$$

  SciTegic01210911002D

 39 46  0  0  1  0            999 V2000
    3.4610    1.0450    0.0000 C   0  0
    2.7600    1.4790    0.0000 C   0  0
    2.2240    2.1150    0.0000 C   0  0
    1.4320    1.7930    0.0000 C   0  0
    0.7190    2.2070    0.0000 C   0  0
    0.0240    1.8420    0.0000 C   0  0
   -0.0430    1.0240    0.0000 N   0  0
   -0.8750    0.9080    0.0000 C   0  0
   -1.1950    0.1800    0.0000 C   0  0
   -0.7510   -0.4990    0.0000 C   0  0
    0.0430   -0.4340    0.0000 N   0  0
    0.2810   -1.2940    0.0000 C   0  0
    0.9750   -1.5410    0.0000 C   0  0
    2.2160    0.0790    0.0000 C   0  0
    2.3630   -0.7320    0.0000 C   0  0
    1.7340   -1.2660    0.0000 C   0  0
    0.9570   -0.9870    0.0000 C   0  0
    1.3090   -0.1980    0.0000 N   0  0
    0.7720    0.2600    0.0000 Co  0  0
    1.4320    1.0430    0.0000 N   0  0
    2.3590    0.8820    0.0000 C   0  0
    2.7220    0.3270    0.0000 C   0  0
    3.1400   -1.0110    0.0000 C   0  0
   -0.3030   -1.8170    0.0000 C   0  0
    0.1910   -2.5370    0.0000 C   0  0
   -0.9700   -1.3470    0.0000 C   0  0
   -1.4170   -2.0490    0.0000 C   0  0
   -1.0590   -2.7820    0.0000 C   0  0
   -1.6910   -3.3080    0.0000 C   0  0
   -2.4740   -3.0460    0.0000 O   0  0
   -1.5080   -4.1130    0.0000 O   0  0
   -1.2840    1.6600    0.0000 C   0  0
   -0.7200    2.2390    0.0000 C   0  0
   -0.8870    3.0900    0.0000 C   0  0
   -2.1320    1.7920    0.0000 C   0  0
   -2.6360    1.1350    0.0000 C   0  0
   -3.4510    1.2500    0.0000 C   0  0
   -3.7620    2.0130    0.0000 O   0  0
   -3.9540    0.5980    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  2  0
  4 20  1  0
  5  6  1  0
  6  7  2  0
  6 33  1  0
  7  8  1  0
  7 19  1  0
  8  9  2  0
  8 32  1  0
  9 10  1  0
 10 11  1  0
 10 26  2  0
 11 12  1  0
 11 19  1  0
 12 13  1  0
 12 24  2  0
 13 14  2  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 15 23  1  0
 16 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 32 33  2  0
 32 35  1  0
 33 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <Source>
Internal

> <Source_Id>
36712

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Co(Iii)-(Deuteroporphyrin Ix)"

> <Canonical_Smiles>
CC1=CC2=CC3=N4C(=Cc5c(CCC(=O)O)c(C)c6C=C7C(=CC8=N7[Co]4(N2C1=C8)n56)C)C(=C3C)CCC(=O)O

> <MMDid>
41874

> <Molecular_Formula>
C30H28CoN4O4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
567.1442562

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
   -0.1250   -0.8640    0.0000 C   0  0
   -0.2810   -0.0540    0.0000 C   0  0
   -1.0600    0.2160    0.0000 O   0  0
    0.3430    0.4860    0.0000 O   0  0
    1.1230    0.2160    0.0000 Hg  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
36713

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mercury Acetate Ion"

> <Canonical_Smiles>
CC(=O)O[Hg]

> <MMDid>
41875

> <Molecular_Formula>
C2H3HgO2

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
2

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.97912

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    3.2780    0.1070    0.0000 C   0  0
    2.8490    0.8420    0.0000 C   0  0
    2.1030    1.2220    0.0000 C   0  0
    1.5930    1.8900    0.0000 C   0  0
    2.0600    2.5060    0.0000 C   0  0
    0.7830    1.6420    0.0000 C   0  0
    0.7830    0.8390    0.0000 N   0  0
    1.6640    0.6500    0.0000 C   0  0
    1.9250   -0.0820    0.0000 C   0  0
    1.7450   -0.5850    0.0000 C   0  0
    0.6230   -0.3370    0.0000 N   0  0
    0.8360   -1.1580    0.0000 C   0  0
    0.3680   -1.6230    0.0000 C   0  0
   -0.2950   -1.4430    0.0000 C   0  0
   -1.3860   -1.6050    0.0000 C   0  0
   -0.7060   -1.8850    0.0000 C   0  0
    0.0110   -2.3400    0.0000 C   0  0
    0.3890   -3.1100    0.0000 C   0  0
    1.2260   -3.3290    0.0000 C   0  0
    2.0470   -3.1020    0.0000 O   0  0
    1.2280   -4.1480    0.0000 O   0  0
   -1.2680   -0.7710    0.0000 C   0  0
   -0.5300   -0.6030    0.0000 N   0  0
    0.0660    0.1820    0.0000 Fe  0  0
   -0.6830    0.8290    0.0000 N   0  0
   -0.6420    1.6860    0.0000 C   0  0
    0.0770    2.0550    0.0000 C   0  0
   -1.4070    2.0260    0.0000 C   0  0
   -1.9360    1.4110    0.0000 C   0  0
   -2.7640    1.5750    0.0000 C   0  0
   -3.0560    2.3420    0.0000 C   0  0
   -3.8710    2.4540    0.0000 C   0  0
   -4.3800    1.8060    0.0000 O   0  0
   -4.1780    3.2200    0.0000 O   0  0
   -1.5070    0.6710    0.0000 C   0  0
   -1.7620   -0.1260    0.0000 C   0  0
   -1.5000    2.8750    0.0000 C   0  0
   -2.1510   -1.3870    0.0000 C   0  0
    1.5560   -1.1290    0.0000 C   0  0
    1.7800   -1.7520    0.0000 C   0  0
    1.2850   -2.3260    0.0000 C   0  0
    1.3780    0.0000    0.0000 C   0  0
    2.3690    0.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 27  1  0
  7  8  1  0
  7 24  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 42  2  0
 11 12  1  0
 11 24  1  0
 12 13  1  0
 12 39  2  0
 13 14  2  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 15 38  1  0
 16 17  1  0
 16 22  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 22 23  2  0
 22 36  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 35  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 28 37  1  0
 29 30  1  0
 29 35  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 36  2  0
 39 40  1  0
 39 42  1  0
 40 41  2  0
 42 43  1  0
M  END
> <Source>
Internal

> <Source_Id>
36716

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)"

> <Canonical_Smiles>
CCC1=C(C)C2=N3C1=Cc4c(C)c(C=C)c5C=C6C(=C(CCC(=O)O)C7=N6[Fe]3(N8C(=C2)C(=C(CCC(=O)O)C8=C7)C)n45)C

> <MMDid>
41876

> <Molecular_Formula>
C34H34FeN4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
616.1976208

$$$$

  SciTegic01210911002D

 44 51  0  0  1  0            999 V2000
    2.8900    0.4150    0.0000 C   0  0
    2.3380    1.0760    0.0000 C   0  0
    1.6360    1.6010    0.0000 C   0  0
    1.1160    2.2670    0.0000 C   0  0
    1.7300    2.8110    0.0000 C   0  0
    0.3310    1.9890    0.0000 C   0  0
   -0.3620    2.3990    0.0000 C   0  0
   -1.0610    2.0500    0.0000 C   0  0
   -1.8040    2.4450    0.0000 C   0  0
   -1.8850    3.2870    0.0000 C   0  0
   -1.2030    3.7630    0.0000 C   0  0
   -2.3840    1.8690    0.0000 C   0  0
   -1.9860    1.1310    0.0000 C   0  0
   -2.3120    0.4130    0.0000 C   0  0
   -1.8820   -0.2630    0.0000 C   0  0
   -2.1390   -1.0820    0.0000 C   0  0
   -1.4660   -1.5020    0.0000 C   0  0
   -0.9420   -2.1120    0.0000 C   0  0
   -0.1030   -2.1300    0.0000 C   0  0
   -0.0560   -2.9500    0.0000 C   0  0
   -0.8410   -3.2050    0.0000 O   0  0
    0.7570   -2.8550    0.0000 O   0  0
   -0.8260   -1.0270    0.0000 C   0  0
   -1.0160   -0.2340    0.0000 N   0  0
   -0.3800    0.5170    0.0000 Cu  0  0
    0.4100   -0.1340    0.0000 N   0  0
    1.6740    0.5240    0.0000 C   0  0
    1.0840   -0.1680    0.0000 C   0  0
    1.1990    0.9610    0.0000 C   0  0
    0.3310    1.1770    0.0000 N   0  0
    1.7700   -0.2950    0.0000 C   0  0
    1.1080   -0.7880    0.0000 C   0  0
    1.2030   -1.6070    0.0000 C   0  0
    1.8200   -1.6520    0.0000 C   0  0
    1.9280   -2.4530    0.0000 C   0  0
    1.8210   -3.2670    0.0000 O   0  0
    2.7560   -2.4440    0.0000 O   0  0
    0.3500   -0.4610    0.0000 C   0  0
   -0.0830   -1.2830    0.0000 C   0  0
    2.5270   -0.6220    0.0000 C   0  0
   -1.1340    1.2290    0.0000 N   0  0
   -1.4930    0.5310    0.0000 C   0  0
   -2.1970   -1.9660    0.0000 C   0  0
   -3.2240    2.0450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 29  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6 30  1  0
  7  8  1  0
  8  9  2  0
  8 41  1  0
  9 10  1  0
  9 12  1  0
 10 11  1  0
 12 13  2  0
 12 44  1  0
 13 14  1  0
 13 41  1  0
 14 15  2  0
 15 16  1  0
 15 24  1  0
 16 17  2  0
 16 43  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 39  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 25 41  1  0
 26 27  1  0
 26 38  1  0
 27 28  2  0
 27 31  1  0
 28 29  1  0
 29 30  2  0
 31 32  2  0
 31 40  1  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  2  0
 41 42  1  0
M  END
> <Source>
Internal

> <Source_Id>
36720

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Methylmesoporphyrin Containing Copper"

> <Canonical_Smiles>
CCC1=C(C)C2=CC3=C(CC)C(=C4C=C5C(=C(CCC(=O)O)C6=N5[Cu]7(N8C(=CC1=N27)C(=C(CCC(=O)O)C8=C6)C)N34C)C)C

> <MMDid>
41877

> <Molecular_Formula>
C35H39CuN4O4

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
642.2267321

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  0
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 N   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 C   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
Internal

> <Source_Id>
36723

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1ccc2nc([nH]c2c1)c3ccccc3O

> <MMDid>
41878

> <Molecular_Formula>
C14H12N4O

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.101111

$$$$

  SciTegic01210911002D

 45 52  0  0  1  0            999 V2000
    2.7380    0.6380    0.0000 C   0  0
    1.9410    0.6540    0.0000 C   0  0
    1.4220    1.2810    0.0000 C   0  0
    2.0360    1.7910    0.0000 C   0  0
    1.4980    2.4120    0.0000 C   0  0
    1.9340    3.1020    0.0000 C   0  0
    2.7570    3.0970    0.0000 O   0  0
    1.4930    3.7980    0.0000 O   0  0
    0.6520    0.9890    0.0000 C   0  0
   -0.0120    1.4020    0.0000 C   0  0
   -0.7090    1.0690    0.0000 C   0  0
   -0.8110    0.2340    0.0000 N   0  0
   -1.6460    0.1630    0.0000 C   0  0
   -1.9960   -0.5480    0.0000 C   0  0
   -1.5920   -1.2500    0.0000 C   0  0
   -0.7830   -1.2360    0.0000 N   0  0
   -0.5970   -2.0800    0.0000 C   0  0
    0.0800   -2.3490    0.0000 C   0  0
   -0.1200   -0.9180    0.0000 C   0  0
    1.4870   -1.7970    0.0000 C   0  0
    1.1980    0.0750    0.0000 C   0  0
    2.1920   -0.3670    0.0000 C   0  0
    2.8360   -0.8740    0.0000 C   0  0
    1.2990   -0.7440    0.0000 C   0  0
    0.6400   -1.2400    0.0000 N   0  0
    0.7400   -2.0590    0.0000 Fe  0  0
    0.6520    0.1800    0.0000 N   0  0
    1.5270    0.0520    0.0000 C   0  0
    2.0580   -1.0660    0.0000 C   0  0
    1.4200   -2.5950    0.0000 C   0  0
    1.1080   -3.3350    0.0000 C   0  0
   -1.1940   -2.5730    0.0000 C   0  0
   -0.7140   -3.3290    0.0000 C   0  0
   -0.0620   -3.9050    0.0000 C   0  0
   -1.8710   -2.0790    0.0000 C   0  0
   -2.3670   -2.7790    0.0000 C   0  0
   -2.0080   -3.5350    0.0000 C   0  0
   -2.0200    0.9280    0.0000 C   0  0
   -1.4240    1.4870    0.0000 C   0  0
   -1.4960    2.3350    0.0000 C   0  0
   -2.2660    2.6490    0.0000 C   0  0
   -2.3570    3.4690    0.0000 C   0  0
   -1.6960    3.9620    0.0000 O   0  0
   -3.1170    3.7870    0.0000 O   0  0
   -2.8500    1.1060    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 27  1  0
 10 11  1  0
 11 12  2  0
 11 39  1  0
 12 13  1  0
 12 26  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 15 16  1  0
 15 35  2  0
 16 17  1  0
 16 26  1  0
 17 18  1  0
 17 32  2  0
 18 19  2  0
 19 20  1  0
 19 25  1  0
 20 21  2  0
 20 30  1  0
 21 22  1  0
 21 24  1  0
 22 23  2  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 31  2  0
 32 33  1  0
 32 35  1  0
 33 34  2  0
 35 36  1  0
 36 37  2  0
 38 39  2  0
 38 45  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
M  END
> <Source>
Internal

> <Source_Id>
36728

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1,3-Dedimethyl-1,3-Divinyl Heme"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=N4C(=Cc5c(C=C)c(C=C)c6C=C7C(=C(C=C)C8=N7[Fe]4(N2C1=C8)n56)C=C)C(=C3CCC(=O)O)C

> <MMDid>
41879

> <Molecular_Formula>
C36H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.1819708

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
    1.4540    0.1140    0.0000 C   0  0
    0.9020   -0.4990    0.0000 C   0  0
    0.0950   -0.3280    0.0000 C   0  0
   -0.1600    0.4570    0.0000 N   0  0
    0.3250    1.1250    0.0000 C   0  0
   -0.1600    1.7920    0.0000 N   0  0
   -0.9450    1.5370    0.0000 C   0  0
   -1.6590    1.9500    0.0000 C   0  0
   -1.6590    2.7750    0.0000 N   0  0
   -2.3740    1.5370    0.0000 N   0  0
   -2.3740    0.7120    0.0000 C   0  0
   -3.0880    0.3000    0.0000 N   0  0
   -1.6590    0.3000    0.0000 N   0  0
   -0.9450    0.7120    0.0000 C   0  0
    1.1570   -1.2840    0.0000 O   0  0
    1.9640   -1.4550    0.0000 C   0  0
    2.2180   -2.2400    0.0000 P   0  0
    3.0030   -1.9850    0.0000 O   0  0
    1.4340   -2.4950    0.0000 O   0  0
    2.4740   -3.0240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  4 14  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 14  2  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
36744

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine"

> <Canonical_Smiles>
CC(Cn1cnc2c(N)nc(N)nc12)OCP(=O)(O)O

> <MMDid>
41880

> <Molecular_Formula>
C9H15N6O4P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
302.089241

$$$$

  SciTegic01210911002D

 50 57  0  0  0  0            999 V2000
    5.9260    1.0280    0.0000 N   0  0
    5.2120    1.4400    0.0000 C   0  0
    5.2120    2.2660    0.0000 C   0  0
    4.4970    2.6780    0.0000 C   0  0
    3.7830    2.2660    0.0000 C   0  0
    3.0680    2.6780    0.0000 C   0  0
    3.0680    3.5030    0.0000 C   0  0
    2.3540    3.9160    0.0000 C   0  0
    1.6400    3.5030    0.0000 C   0  0
    0.9250    3.9160    0.0000 N   0  0
    1.6400    2.6780    0.0000 C   0  0
    2.3540    2.2660    0.0000 C   0  0
    2.3540    1.4400    0.0000 N   0  0
    1.6400    1.0280    0.0000 C   0  0
    1.6400    0.2030    0.0000 C   0  0
    0.9250   -0.2100    0.0000 C   0  0
    0.9250   -1.0340    0.0000 C   0  0
    0.2100   -1.4470    0.0000 C   0  0
    0.2100   -2.2720    0.0000 C   0  0
   -0.5040   -2.6840    0.0000 C   0  0
   -1.2580   -2.3490    0.0000 C   0  0
   -1.8100   -2.9620    0.0000 N   0  0
   -2.6300   -2.8760    0.0000 C   0  0
   -2.9660   -2.1220    0.0000 C   0  0
   -3.7860   -2.0360    0.0000 N   0  0
   -4.1220   -1.2820    0.0000 C   0  0
   -3.6370   -0.6150    0.0000 C   0  0
   -2.8160   -0.7010    0.0000 C   0  0
   -2.3310   -0.0340    0.0000 C   0  0
   -2.6670    0.7200    0.0000 C   0  0
   -3.4870    0.8060    0.0000 C   0  0
   -3.9720    0.1390    0.0000 C   0  0
   -4.7930    0.2250    0.0000 N   0  0
   -5.2780   -0.4420    0.0000 C   0  0
   -6.0980   -0.3560    0.0000 C   0  0
   -6.5830   -1.0240    0.0000 C   0  0
   -6.2480   -1.7770    0.0000 C   0  0
   -5.4270   -1.8630    0.0000 C   0  0
   -4.9420   -1.1960    0.0000 C   0  0
   -1.3970   -3.6760    0.0000 N   0  0
   -0.5900   -3.5050    0.0000 N   0  0
    3.0680    1.0280    0.0000 C   0  0
    3.0680    0.2030    0.0000 C   0  0
    2.3540   -0.2100    0.0000 C   0  0
    2.3540   -1.0340    0.0000 C   0  0
    3.0680   -1.4470    0.0000 C   0  0
    3.7830   -1.0340    0.0000 C   0  0
    3.7830   -0.2100    0.0000 C   0  0
    3.7830    1.4400    0.0000 C   0  0
    4.4970    1.0280    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 50  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 49  2  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 42  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 41  1  0
 21 22  1  0
 22 23  1  0
 22 40  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 39  2  0
 27 28  1  0
 27 32  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 39  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 41  2  0
 42 43  1  0
 42 49  1  0
 43 44  1  0
 43 48  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 49 50  1  0
M  END
> <Source>
Internal

> <Source_Id>
36747

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium"

> <Canonical_Smiles>
Nc1ccc2c(c1)C(=N(CCCCCCc3cn(CCNc4c5CCCCc5nc6ccccc46)nn3)c7cc(N)ccc27)c8ccccc8

> <MMDid>
41881

> <Molecular_Formula>
C42H45N8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.376717

$$$$

  SciTegic01210911002D

 38 46  0  0  1  0            999 V2000
   -0.1060    3.5820    0.0000 C   0  0
   -0.8380    3.8800    0.0000 C   0  0
   -1.4790    3.3590    0.0000 N   0  0
   -2.2020    3.6960    0.0000 C   0  0
   -2.7290    3.1090    0.0000 C   0  0
   -2.2980    2.3570    0.0000 N   0  0
   -2.7930    1.7400    0.0000 C   0  0
   -2.4940    0.9340    0.0000 C   0  0
   -1.7170    0.7580    0.0000 C   0  0
   -1.1910    1.2270    0.0000 N   0  0
   -1.7630    1.5710    0.0000 C   0  0
   -0.6760    1.3590    0.0000 C   0  0
   -0.6690    2.2590    0.0000 N   0  0
    0.0240    2.7900    0.0000 C   0  0
   -1.4790    2.3940    0.0000 Cu  0  0
   -0.2950    1.8180    0.0000 C   0  0
    0.2690    1.3180    0.0000 C   0  0
   -0.1510    0.5890    0.0000 C   0  0
    0.2600   -0.1000    0.0000 C   0  0
    1.0820   -0.0790    0.0000 C   0  0
    1.5340   -0.7320    0.0000 C   0  0
    0.9440   -1.3720    0.0000 N   0  0
    0.1420   -1.4380    0.0000 C   0  0
   -0.2690   -2.1570    0.0000 C   0  0
    0.0930   -2.8880    0.0000 C   0  0
    0.9130   -2.9910    0.0000 N   0  0
    1.3210   -3.6830    0.0000 C   0  0
    2.0690   -3.5270    0.0000 C   0  0
    2.2690   -2.6500    0.0000 N   0  0
    2.4810   -3.3520    0.0000 C   0  0
    1.7450   -3.9280    0.0000 C   0  0
    0.8850   -3.5080    0.0000 C   0  0
    0.9030   -2.5760    0.0000 N   0  0
    0.5300   -1.8610    0.0000 C   0  0
    1.6400   -1.5810    0.0000 C   0  0
    1.4910   -2.3150    0.0000 Cu  0  0
    1.4890    0.6470    0.0000 C   0  0
    1.0660    1.3500    0.0000 C   0  0
  1  2  1  0
  1 14  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 17 38  2  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 37  2  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 22 36  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 36  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 36  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 36  1  0
 34 35  1  0
 37 38  1  0
M  END
> <Source>
Internal

> <Source_Id>
36762

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cu-Bicyclam"

> <Canonical_Smiles>
C(c1ccc(CN23CCCN4CCN5CCCN(CC2)[Cu]345)cc1)N67CCCN8CCN9CCCN(CC6)[Cu]789

> <MMDid>
41882

> <Molecular_Formula>
C28H48Cu2N8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
2

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.2593942

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0140   -2.0220    0.0000 C   0  0
    0.2680   -1.2380    0.0000 C   0  0
    1.0530   -0.9830    0.0000 C   0  0
    1.7200   -1.4680    0.0000 C   0  0
    2.4740   -1.1320    0.0000 C   0  0
    3.1420   -1.6170    0.0000 O   0  0
    3.8950   -1.2810    0.0000 P   0  0
    3.5600   -0.5280    0.0000 O   0  0
    4.2310   -2.0350    0.0000 O   0  0
    4.6490   -0.9460    0.0000 O   0  0
    1.0530   -0.1580    0.0000 S   0  0
    0.2680    0.0970    0.0000 C   0  0
   -0.2160   -0.5700    0.0000 N   0  0
   -1.0420   -0.5700    0.0000 C   0  0
   -1.4540    0.1440    0.0000 C   0  0
   -1.0420    0.8590    0.0000 C   0  0
   -1.4540    1.5730    0.0000 N   0  0
   -2.2790    1.5730    0.0000 C   0  0
   -2.6920    0.8590    0.0000 N   0  0
   -2.2790    0.1440    0.0000 C   0  0
   -2.6920   -0.5700    0.0000 N   0  0
   -2.6920    2.2880    0.0000 C   0  0
   -3.4060    1.8750    0.0000 F   0  0
   -1.9770    2.7000    0.0000 F   0  0
   -3.1040    3.0020    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
  3  4  1  0
  3 11  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
36765

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trifluoro-thiamin phosphate"

> <Canonical_Smiles>
CC1=C(CCOP(=O)(O)O)SC=N1Cc2cnc(nc2N)C(F)(F)F

> <MMDid>
41883

> <Molecular_Formula>
C12H15F3N4O4PS

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
399.0503736

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    3.5160    3.6220    0.0000 C   0  0
    4.2310    3.2100    0.0000 N   0  0
    4.9450    2.7980    0.0000 C   0  0
    4.6430    3.9240    0.0000 C   0  0
    3.8180    2.4960    0.0000 C   0  0
    2.9930    2.4960    0.0000 C   0  0
    2.5810    1.7810    0.0000 C   0  0
    2.9930    1.0670    0.0000 C   0  0
    2.5810    0.3520    0.0000 C   0  0
    1.7560    0.3520    0.0000 N   0  0
    1.3430   -0.3620    0.0000 C   0  0
    1.7560   -1.0770    0.0000 O   0  0
    0.5180   -0.3620    0.0000 C   0  0
    0.0330    0.3050    0.0000 C   0  0
   -0.7510    0.0500    0.0000 C   0  0
   -1.4660    0.4630    0.0000 C   0  0
   -2.1800    0.0500    0.0000 C   0  0
   -2.8950    0.4630    0.0000 O   0  0
   -2.8950    1.2880    0.0000 C   0  0
   -3.6090    1.7000    0.0000 C   0  0
   -3.6090    2.5250    0.0000 C   0  0
   -4.3240    2.9380    0.0000 C   0  0
   -5.0380    2.5250    0.0000 C   0  0
   -5.0380    1.7000    0.0000 C   0  0
   -4.3240    1.2880    0.0000 C   0  0
   -2.1800   -0.7750    0.0000 C   0  0
   -1.4660   -1.1870    0.0000 C   0  0
   -0.7510   -0.7750    0.0000 C   0  0
    0.0330   -1.0300    0.0000 N   0  0
    0.2880   -1.8140    0.0000 C   0  0
   -0.2640   -2.4280    0.0000 C   0  0
   -1.0710   -2.2560    0.0000 C   0  0
   -1.6230   -2.8690    0.0000 C   0  0
   -1.3680   -3.6540    0.0000 C   0  0
   -0.5610   -3.8250    0.0000 C   0  0
   -0.0090   -3.2120    0.0000 C   0  0
   -0.3060   -4.6100    0.0000 C   0  0
    0.5010   -4.7810    0.0000 N   0  0
   -0.8580   -5.2230    0.0000 N   0  0
    3.8180    1.0670    0.0000 C   0  0
    4.2310    1.7810    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 41  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 40  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 28  2  0
 16 17  2  0
 17 18  1  0
 17 26  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
M  END
> <Source>
Internal

> <Source_Id>
36774

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium"

> <Canonical_Smiles>
CN(C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(=N)N)cc1

> <MMDid>
41884

> <Molecular_Formula>
C34H36N5O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
5

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
546.2869

$$$$

  SciTegic01210911002D

 59 58  0  0  1  0            999 V2000
   12.2440    2.2440    0.0000 C   0  0
   12.2580    1.4190    0.0000 C   0  0
   12.9790    1.0180    0.0000 C   0  0
   11.5500    0.9950    0.0000 C   0  0
   10.8290    1.3950    0.0000 C   0  0
   10.1210    0.9710    0.0000 C   0  0
    9.4000    1.3720    0.0000 C   0  0
    9.3860    2.1970    0.0000 C   0  0
    8.6920    0.9480    0.0000 C   0  0
    7.9710    1.3480    0.0000 C   0  0
    7.2640    0.9240    0.0000 C   0  0
    6.5420    1.3250    0.0000 C   0  0
    6.5290    2.1500    0.0000 C   0  0
    5.8350    0.9000    0.0000 C   0  0
    5.1140    1.3010    0.0000 C   0  0
    4.4060    0.8770    0.0000 C   0  0
    3.6850    1.2780    0.0000 C   0  0
    3.6710    2.1020    0.0000 C   0  0
    2.9770    0.8530    0.0000 C   0  0
    2.2560    1.2540    0.0000 C   0  0
    1.5490    0.8300    0.0000 O   0  0
    0.8280    1.2300    0.0000 C   0  0
    0.1200    0.8060    0.0000 C   0  0
    0.1340   -0.0190    0.0000 C   0  0
   -0.5740   -0.4430    0.0000 O   0  0
   -0.5600   -1.2680    0.0000 P   0  0
    0.2640   -1.2540    0.0000 O   0  0
   -1.3850   -1.2820    0.0000 O   0  0
   -0.5470   -2.0930    0.0000 O   0  0
   -1.2540   -2.5170    0.0000 C   0  0
   -1.2410   -3.3420    0.0000 C   0  0
   -0.5200   -3.7430    0.0000 O   0  0
   -1.9480   -3.7660    0.0000 C   0  0
   -1.9350   -4.5910    0.0000 O   0  0
   -2.6420   -5.0150    0.0000 P   0  0
   -2.2180   -5.7230    0.0000 O   0  0
   -3.0660   -4.3080    0.0000 O   0  0
   -3.3500   -5.4400    0.0000 O   0  0
   -0.6010    1.2070    0.0000 O   0  0
   -1.3090    0.7820    0.0000 C   0  0
   -2.0300    1.1830    0.0000 C   0  0
   -2.7380    0.7590    0.0000 C   0  0
   -2.7240   -0.0660    0.0000 C   0  0
   -3.4590    1.1600    0.0000 C   0  0
   -4.1660    0.7350    0.0000 C   0  0
   -4.8880    1.1360    0.0000 C   0  0
   -5.5950    0.7120    0.0000 C   0  0
   -5.5820   -0.1130    0.0000 C   0  0
   -6.3160    1.1120    0.0000 C   0  0
   -7.0240    0.6880    0.0000 C   0  0
   -7.7450    1.0890    0.0000 C   0  0
   -8.4530    0.6650    0.0000 C   0  0
   -8.4390   -0.1600    0.0000 C   0  0
   -9.1740    1.0650    0.0000 C   0  0
   -9.8810    0.6410    0.0000 C   0  0
  -10.6020    1.0420    0.0000 C   0  0
  -11.3100    0.6180    0.0000 C   0  0
  -11.2960   -0.2070    0.0000 C   0  0
  -12.0310    1.0180    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 39  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
M  END
> <Source>
Internal

> <Source_Id>
36790

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate"

> <Canonical_Smiles>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(O)COP(=O)(O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <MMDid>
41885

> <Molecular_Formula>
C46H96O11P2

> <H_Count>
96

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
886.642789

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
   -1.3100   -1.1000    0.0000 N   0  0
   -1.3100   -0.2750    0.0000 C   0  0
   -0.5950    0.1380    0.0000 C   0  0
    0.1190   -0.2750    0.0000 C   0  0
    0.8340    0.1380    0.0000 C   0  0
    1.5480   -0.2750    0.0000 N   0  0
    2.2620    0.1380    0.0000 C   0  0
    2.2620    0.9620    0.0000 N   0  0
    2.9770   -0.2750    0.0000 N   0  0
   -2.0240    0.1380    0.0000 C   0  0
   -2.0240    0.9620    0.0000 N   0  0
   -2.7390   -0.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
Internal

> <Source_Id>
36795

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Arginineamide"

> <Canonical_Smiles>
NC(CCCNC(=N)N)C(=O)N

> <MMDid>
41886

> <Molecular_Formula>
C6H15N5O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.12766

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
   -3.1940   -0.1820    0.0000 N   0  0
   -2.5110    0.2810    0.0000 C   0  0
   -1.7690   -0.0800    0.0000 C   0  0
   -1.0860    0.3830    0.0000 C   0  0
   -0.3440    0.0220    0.0000 C   0  0
    0.3390    0.4850    0.0000 O   0  0
    1.0820    0.1250    0.0000 B   0  0
    1.2260   -0.6880    0.0000 O   0  0
    2.0430   -0.8010    0.0000 C   0  0
    2.4040   -0.0590    0.0000 C   0  0
    1.8090    0.5130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
Internal

> <Source_Id>
36802

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium"

> <Canonical_Smiles>
NCCCCOB1OCCO1

> <MMDid>
41887

> <Molecular_Formula>
C6H14BNO3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
158.110306

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    2.6700   -1.1940    0.0000 C   0  0
    1.9550   -0.7820    0.0000 C   0  0
    1.9550    0.0430    0.0000 C   0  0
    1.2410    0.4560    0.0000 N   0  0
    0.5260    0.0430    0.0000 C   0  0
    0.5260   -0.7820    0.0000 C   0  0
    1.2410   -1.1940    0.0000 C   0  0
   -0.1880   -1.1940    0.0000 C   0  0
   -0.1880   -2.0190    0.0000 C   0  0
   -0.9020   -0.7820    0.0000 C   0  0
   -1.6170   -1.1940    0.0000 C   0  0
   -0.9020    0.0430    0.0000 C   0  0
   -1.6170    0.4560    0.0000 C   0  0
   -1.6170    1.2810    0.0000 C   0  0
   -2.3310    1.6930    0.0000 C   0  0
   -0.9020    1.6930    0.0000 C   0  0
   -0.1880    1.2810    0.0000 N   0  0
    0.5260    1.6930    0.0000 C   0  0
   -0.1880    0.4560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 19  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 19  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
M  END
> <Source>
Internal

> <Source_Id>
36804

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium"

> <Canonical_Smiles>
CC1=Cc2c(C)c(C)c3cc(C)cnc3c2N(=C1)C

> <MMDid>
41888

> <Molecular_Formula>
C17H19N2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.154823

$$$$

  SciTegic01210911002D

 35 36  0  0  1  0            999 V2000
   -0.6410   -3.0610    0.0000 O   0  0
   -0.6410   -2.2360    0.0000 C   0  0
    0.0730   -1.8240    0.0000 O   0  0
    0.0730   -0.9990    0.0000 C   0  0
    0.7880   -0.5860    0.0000 C   0  0
    1.5020   -0.9990    0.0000 O   0  0
    2.2160   -0.5860    0.0000 S   0  0
    1.8040    0.1280    0.0000 O   0  0
    2.6290   -1.3010    0.0000 O   0  0
    2.9310   -0.1740    0.0000 O   0  0
   -0.6410   -0.5860    0.0000 C   0  0
   -0.6410    0.2390    0.0000 O   0  0
    0.0730    0.6510    0.0000 C   0  0
    0.7880    0.2390    0.0000 O   0  0
    1.5020    0.6510    0.0000 C   0  0
    1.5020    1.4760    0.0000 C   0  0
    0.7880    1.8890    0.0000 C   0  0
    0.7880    2.7140    0.0000 O   0  0
    0.0730    1.4760    0.0000 C   0  0
   -0.6410    1.8890    0.0000 O   0  0
   -0.6410    2.7140    0.0000 S   0  0
   -1.4660    2.7140    0.0000 O   0  0
    0.1840    2.7140    0.0000 O   0  0
   -0.6410    3.5390    0.0000 O   0  0
    2.2160    0.2390    0.0000 C   0  0
    2.9310    0.6510    0.0000 O   0  0
    1.8040    0.9530    0.0000 O   0  0
   -1.3560   -0.9990    0.0000 C   0  0
   -2.0700   -0.5860    0.0000 O   0  0
   -1.3560   -1.8240    0.0000 C   0  0
   -2.0700   -2.2360    0.0000 N   0  0
   -2.7850   -1.8240    0.0000 S   0  0
   -3.1970   -2.5380    0.0000 O   0  0
   -2.3720   -1.1090    0.0000 O   0  0
   -3.4990   -1.4110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 30  1  0
  3  4  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 11 12  1  0
 11 28  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  2  0
 15 25  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
> <Source>
Internal

> <Source_Id>
36812

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heparin Disaccharide I-S"

> <Canonical_Smiles>
OC1OC(COS(=O)(=O)O)C(OC2OC(=CC(O)C2OS(=O)(=O)O)C(=O)O)C(O)C1NS(=O)(=O)O

> <MMDid>
41889

> <Molecular_Formula>
C12H19NO19S3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.971347

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
   -0.5830   -0.5830    0.0000 O   0  0
    0.5830    0.5830    0.0000 F   0  0
   -0.5830    0.5830    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
36829

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Fluoro-Phosphite Ion"

> <Canonical_Smiles>
OP(=O)(O)F

> <MMDid>
41890

> <Molecular_Formula>
FH2O3P

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
99.9725602

$$$$

  SciTegic01210911002D

 54 58  0  0  1  0            999 V2000
    3.0150    3.4210    0.0000 N   0  0
    3.8400    3.4210    0.0000 C   0  0
    4.2520    2.7070    0.0000 C   0  0
    3.8400    1.9920    0.0000 C   0  0
    3.0150    1.9920    0.0000 O   0  0
    4.2520    1.2780    0.0000 C   0  0
    5.0770    1.2780    0.0000 O   0  0
    3.8400    0.5630    0.0000 C   0  0
    3.0150    0.5630    0.0000 C   0  0
    2.6020   -0.1510    0.0000 C   0  0
    3.0150   -0.8660    0.0000 N   0  0
    3.8400   -0.8660    0.0000 C   0  0
    4.2520   -0.1510    0.0000 C   0  0
    5.0770   -0.1510    0.0000 C   0  0
    5.4900    0.5630    0.0000 N   0  0
    5.4900   -0.8660    0.0000 O   0  0
    2.6020   -1.5800    0.0000 C   0  0
    1.7820   -1.6660    0.0000 O   0  0
    1.6100   -2.4730    0.0000 C   0  0
    0.8570   -2.8090    0.0000 C   0  0
    0.1890   -2.3240    0.0000 O   0  0
   -0.5640   -2.6600    0.0000 P   0  0
   -0.2290   -3.4130    0.0000 O   0  0
   -0.9000   -1.9060    0.0000 O   0  0
   -1.3180   -2.9950    0.0000 O   0  0
   -1.9860   -2.5100    0.0000 P   0  0
   -2.4700   -3.1780    0.0000 O   0  0
   -1.5000   -1.8430    0.0000 O   0  0
   -2.6530   -2.0250    0.0000 O   0  0
   -2.5670   -1.2050    0.0000 C   0  0
   -3.2340   -0.7200    0.0000 C   0  0
   -3.2340    0.1050    0.0000 O   0  0
   -4.0190    0.3600    0.0000 C   0  0
   -4.5040   -0.3070    0.0000 C   0  0
   -5.3290   -0.3070    0.0000 O   0  0
   -4.0190   -0.9750    0.0000 C   0  0
   -4.2740   -1.7590    0.0000 O   0  0
   -4.2740    1.1450    0.0000 N   0  0
   -3.7890    1.8120    0.0000 C   0  0
   -4.2740    2.4800    0.0000 N   0  0
   -5.0580    2.2250    0.0000 C   0  0
   -5.7730    2.6370    0.0000 C   0  0
   -5.7730    3.4620    0.0000 N   0  0
   -6.4870    2.2250    0.0000 N   0  0
   -6.4870    1.4000    0.0000 C   0  0
   -5.7730    0.9870    0.0000 N   0  0
   -5.0580    1.4000    0.0000 C   0  0
    2.3250   -2.8860    0.0000 C   0  0
    2.4110   -3.7060    0.0000 O   0  0
    2.9380   -2.3340    0.0000 C   0  0
    3.7450   -2.5050    0.0000 O   0  0
    4.2520    4.1360    0.0000 C   0  0
    5.0770    4.1360    0.0000 O   0  0
    3.8400    4.8500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 52  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 17  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 17 50  1  0
 18 19  1  0
 19 20  1  0
 19 48  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 38 39  1  0
 38 47  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 47  2  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 53  1  0
 52 54  2  0
M  END
> <Source>
Internal

> <Source_Id>
36830

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline"

> <Canonical_Smiles>
NC(CC(=O)C(O)C1=C(C=N(C=C1)C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)C(O)C2O)C(=O)N)C(=O)O

> <MMDid>
41891

> <Molecular_Formula>
C26H35N8O18P2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
8

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
809.154461

$$$$

  SciTegic01210911002D

 31 32  0  0  1  0            999 V2000
    2.1660   -2.1290    0.0000 O   0  0
    1.4520   -1.7160    0.0000 C   0  0
    1.4520   -0.8920    0.0000 C   0  0
    2.1660   -0.4790    0.0000 O   0  0
    2.1660    0.3460    0.0000 C   0  0
    2.8810    0.7580    0.0000 O   0  0
    1.4520    0.7580    0.0000 C   0  0
    1.4520    1.5840    0.0000 N   0  0
    2.1660    1.9960    0.0000 S   0  0
    1.7540    2.7100    0.0000 O   0  0
    2.5790    1.2820    0.0000 O   0  0
    2.8810    2.4080    0.0000 O   0  0
    0.7380    0.3460    0.0000 C   0  0
    0.0230    0.7580    0.0000 O   0  0
    0.7380   -0.4790    0.0000 C   0  0
    0.0230   -0.8920    0.0000 O   0  0
   -0.6910   -0.4790    0.0000 C   0  0
   -0.6910    0.3460    0.0000 O   0  0
   -1.4060    0.7580    0.0000 C   0  0
   -2.1200    0.3460    0.0000 C   0  0
   -2.1200   -0.4790    0.0000 C   0  0
   -2.8350   -0.8920    0.0000 O   0  0
   -1.4060   -0.8920    0.0000 C   0  0
   -1.4060   -1.7160    0.0000 O   0  0
   -2.1200   -2.1290    0.0000 S   0  0
   -1.7080   -2.8440    0.0000 O   0  0
   -2.5330   -1.4150    0.0000 O   0  0
   -2.8350   -2.5420    0.0000 O   0  0
   -1.4060    1.5840    0.0000 C   0  0
   -2.1200    1.9960    0.0000 O   0  0
   -0.6910    1.9960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 15  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 13  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 23  1  0
 18 19  1  0
 19 20  2  0
 19 29  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 29 30  1  0
 29 31  2  0
M  END
> <Source>
Internal

> <Source_Id>
36833

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heparin Disaccharide Iii-S"

> <Canonical_Smiles>
OCC1OC(O)C(NS(=O)(=O)O)C(O)C1OC2OC(=CC(O)C2OS(=O)(=O)O)C(=O)O

> <MMDid>
41892

> <Molecular_Formula>
C12H19NO16S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
497.014531

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.7780    0.6930    0.0000 C   0  0
    0.9450   -0.1150    0.0000 N   0  0
    0.3290   -0.6640    0.0000 C   0  0
   -0.4540   -0.4040    0.0000 C   0  0
   -1.0700   -0.9530    0.0000 O   0  0
   -1.8530   -0.6940    0.0000 P   0  0
   -2.1120   -1.4770    0.0000 O   0  0
   -1.5940    0.0890    0.0000 O   0  0
   -2.6360   -0.4350    0.0000 O   0  0
   -2.8040    0.3730    0.0000 P   0  0
   -3.6120    0.2060    0.0000 O   0  0
   -1.9960    0.5400    0.0000 O   0  0
   -2.9710    1.1810    0.0000 O   0  0
    1.7290   -0.3740    0.0000 C   0  0
    2.3450    0.1750    0.0000 C   0  0
    3.1280   -0.0840    0.0000 C   0  0
    3.7440    0.4650    0.0000 C   0  0
    3.5770    1.2730    0.0000 C   0  0
    4.5270    0.2060    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 14  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
M  END
> <Source>
Internal

> <Source_Id>
36846

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Aza-2,3-Dihydrogeranyl Diphosphate"

> <Canonical_Smiles>
CN(CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)C

> <MMDid>
41893

> <Molecular_Formula>
C9H21NO7P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.079328

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   -0.3300   -2.6650    0.0000 O   0  0
   -0.3300   -1.8400    0.0000 C   0  0
    0.3850   -1.4280    0.0000 C   0  0
    0.3850   -0.6030    0.0000 C   0  0
   -0.3300   -0.1900    0.0000 C   0  0
   -1.0440   -0.6030    0.0000 C   0  0
   -1.0440   -1.4280    0.0000 C   0  0
   -0.3300    0.6350    0.0000 C   0  0
    0.3850    1.0470    0.0000 C   0  0
    1.0990    0.6350    0.0000 F   0  0
    0.3850    1.8720    0.0000 C   0  0
   -0.3300    2.2850    0.0000 O   0  0
    1.0990    2.2850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
36856

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(E)-2-Fluoro-P-Hydroxycinnamate"

> <Canonical_Smiles>
OC(=O)\C(=C\c1ccc(O)cc1)\F

> <MMDid>
41894

> <Molecular_Formula>
C9H7FO3

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.0379232

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    1.4590   -3.4890    0.0000 C   0  0
    2.1730   -3.0770    0.0000 N   0  0
    2.8880   -3.4890    0.0000 C   0  0
    2.1730   -2.2520    0.0000 C   0  0
    1.4590   -1.8390    0.0000 C   0  0
    1.4590   -1.0140    0.0000 N   0  0
    0.7440   -0.6020    0.0000 C   0  0
    0.0300   -1.0140    0.0000 O   0  0
    0.7440    0.2230    0.0000 C   0  0
    1.4590    0.6360    0.0000 C   0  0
    1.4590    1.4610    0.0000 C   0  0
    0.7440    1.8730    0.0000 C   0  0
    0.0300    1.4610    0.0000 C   0  0
   -0.6850    1.8730    0.0000 C   0  0
   -0.6850    2.6980    0.0000 N   0  0
   -1.3990    1.4610    0.0000 C   0  0
   -2.1140    1.8730    0.0000 C   0  0
   -2.8280    1.4610    0.0000 C   0  0
   -2.8280    0.6360    0.0000 C   0  0
   -2.1140    0.2230    0.0000 C   0  0
   -2.1140   -0.6020    0.0000 Br  0  0
   -1.3990    0.6360    0.0000 C   0  0
   -0.6850    0.2230    0.0000 N   0  0
    0.0300    0.6360    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 24  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 22  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
36860

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide"

> <Canonical_Smiles>
CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3nc12

> <MMDid>
41895

> <Molecular_Formula>
C18H19BrN4O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
386.0742236

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
    1.4290    0.3670    0.0000 O   0  0
    0.7140   -0.0460    0.0000 P   0  0
    1.1270   -0.7600    0.0000 O   0  0
    0.3020    0.6690    0.0000 O   0  0
    0.0000   -0.4580    0.0000 O   0  0
   -0.7140   -0.0460    0.0000 P   0  0
   -1.1270   -0.7600    0.0000 O   0  0
   -0.3020    0.6690    0.0000 S   0  0
   -1.4290    0.3670    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
M  END
> <Source>
Internal

> <Source_Id>
36887

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thiopyrophosphate"

> <Canonical_Smiles>
OP(=O)(O)OP(=S)(O)O

> <MMDid>
41896

> <Molecular_Formula>
H4O6P2S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
193.920385

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.6250   -1.5980    0.0000 N   0  0
   -0.0890   -1.1860    0.0000 C   0  0
   -0.0890   -0.3610    0.0000 C   0  0
    0.6250    0.0520    0.0000 C   0  0
    0.6250    0.8770    0.0000 C   0  0
   -0.0890    1.2890    0.0000 C   0  0
   -0.8040    0.8770    0.0000 C   0  0
   -0.8040    0.0520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
Internal

> <Source_Id>
36896

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Aminomethylcyclohexane"

> <Canonical_Smiles>
NCC1CCCCC1

> <MMDid>
41897

> <Molecular_Formula>
C7H15N

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
113.120449

$$$$

  SciTegic01210911002D

 33 34  0  0  1  0            999 V2000
   -2.9470    1.8580    0.0000 C   0  0
   -2.3950    1.2450    0.0000 O   0  0
   -2.6500    0.4610    0.0000 C   0  0
   -3.4570    0.2890    0.0000 C   0  0
   -3.7120   -0.4950    0.0000 C   0  0
   -3.1600   -1.1080    0.0000 C   0  0
   -2.3530   -0.9370    0.0000 C   0  0
   -1.8010   -1.5500    0.0000 O   0  0
   -2.0560   -2.3350    0.0000 C   0  0
   -2.0980   -0.1520    0.0000 C   0  0
   -1.2910    0.0190    0.0000 C   0  0
   -1.0360    0.8040    0.0000 O   0  0
   -0.7390   -0.5940    0.0000 N   0  0
    0.0680   -0.4220    0.0000 C   0  0
    0.3230    0.3620    0.0000 C   0  0
    1.1070    0.6170    0.0000 N   0  0
    1.1070    1.4420    0.0000 C   0  0
    1.7750    1.9270    0.0000 C   0  0
    1.6880    2.7480    0.0000 O   0  0
    2.5280    1.5920    0.0000 O   0  0
    0.3230    1.6970    0.0000 C   0  0
   -0.1530    2.3710    0.0000 C   0  0
    0.3110    2.5220    0.0000 C   0  0
   -0.1620    1.0300    0.0000 S   0  0
    0.6200   -1.0350    0.0000 C   0  0
    0.3650   -1.8200    0.0000 O   0  0
    1.4270   -0.8640    0.0000 O   0  0
    1.9790   -1.4770    0.0000 C   0  0
    2.7860   -1.3060    0.0000 C   0  0
    3.0410   -0.5210    0.0000 N   0  0
    3.3380   -1.9190    0.0000 C   0  0
    3.0830   -2.7030    0.0000 O   0  0
    4.1450   -1.7470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 10  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 25  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
Internal

> <Source_Id>
36903

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methicillin Acyl-Serine"

> <Canonical_Smiles>
COc1cccc(OC)c1C(=O)NC(C2NC(C(=O)O)C(C)(C)S2)C(=O)OCC(N)C(=O)O

> <MMDid>
41898

> <Molecular_Formula>
C20H27N3O9S

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
485.146803

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  0
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 C   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 C   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
M  END
> <Source>
Internal

> <Source_Id>
36920

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1ccc2[nH]c(cc2c1)c3ccccc3O

> <MMDid>
41899

> <Molecular_Formula>
C15H13N3O

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.105862

$$$$

  SciTegic01210911002D

 49 57  0  0  1  0            999 V2000
   -2.8840   -1.2130    0.0000 C   0  0
   -2.0400   -0.2470    0.0000 C   0  0
   -1.6190   -1.9770    0.0000 C   0  0
   -2.2990   -2.4090    0.0000 C   0  0
   -1.8340   -3.0840    0.0000 C   0  0
   -0.6110    0.5780    0.0000 C   0  0
   -0.2020   -2.2190    0.0000 C   0  0
    0.5240   -1.9570    0.0000 C   0  0
    0.6970   -1.1380    0.0000 N   0  0
    1.5420   -1.1420    0.0000 C   0  0
    1.9530   -0.4670    0.0000 C   0  0
    1.6000    0.2800    0.0000 C   0  0
    1.8990    1.1450    0.0000 C   0  0
    1.2470    1.5980    0.0000 C   0  0
    0.6510    2.1530    0.0000 C   0  0
    0.6780    1.1670    0.0000 C   0  0
    0.7910    0.3190    0.0000 N   0  0
    0.1040   -0.6590    0.0000 Fe  0  0
   -2.5330    0.4100    0.0000 N   0  0
   -0.5680    1.1440    0.0000 C   0  0
    0.0610    1.5220    0.0000 C   0  0
   -1.3210    1.1820    0.0000 C   0  0
   -1.8190   -0.8270    0.0000 C   0  0
   -2.1100   -0.3590    0.0000 C   0  0
   -2.8970   -0.1010    0.0000 C   0  0
   -1.8190   -0.0020    0.0000 C   0  0
   -1.3250   -1.4840    0.0000 C   0  0
   -0.3900   -0.0020    0.0000 C   0  0
   -1.9680    1.9000    0.0000 C   0  0
   -2.5950    2.4020    0.0000 C   0  0
   -3.3610    2.0980    0.0000 C   0  0
   -3.4810    1.2770    0.0000 C   0  0
   -2.8400    0.7730    0.0000 C   0  0
   -1.3250   -0.6590    0.0000 C   0  0
   -0.6110   -0.2470    0.0000 N   0  0
   -0.9210    1.9070    0.0000 C   0  0
    1.6680    2.0340    0.0000 C   0  0
    2.0150    2.7890    0.0000 C   0  0
    1.7200    3.5650    0.0000 C   0  0
    0.9540    3.8550    0.0000 O   0  0
    2.4120    4.0070    0.0000 O   0  0
    1.8480   -1.9480    0.0000 C   0  0
    2.6300   -2.2910    0.0000 C   0  0
    3.2270   -1.7170    0.0000 C   0  0
    4.0060   -1.9850    0.0000 C   0  0
    4.1730   -2.7920    0.0000 O   0  0
    4.6150   -1.4300    0.0000 O   0  0
    1.2050   -2.4490    0.0000 C   0  0
    1.1540   -3.3020    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 34  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  6  7  2  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  8 48  2  0
  9 10  1  0
  9 18  1  0
 10 11  1  0
 10 42  2  0
 11 12  2  0
 12 13  1  0
 12 17  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 18 35  1  0
 19 20  1  0
 19 26  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 22 36  1  0
 23 24  1  0
 23 26  1  0
 24 25  2  0
 26 27  2  0
 27 28  1  0
 27 34  1  0
 28 29  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 34 35  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 42 43  1  0
 42 48  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 48 49  1  0
M  END
> <Source>
Internal

> <Source_Id>
36923

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"12-Phenylheme"

> <Canonical_Smiles>
CC1C(C=C)C2=Cc3c(C)c(CCC(=O)O)c4C=C5C(=C(C)C6=N5[Fe]7(N8C(=C6)C(=C(C=C)C8=C(C1=N27)c9ccccc9)C)n34)CCC(=O)O

> <MMDid>
41900

> <Molecular_Formula>
C40H38FeN4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
692.2289208

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -2.1690    0.9800    0.0000 O   0  0
   -1.3780    0.7460    0.0000 C   0  0
   -1.1860   -0.0560    0.0000 C   0  0
   -1.7840   -0.6240    0.0000 O   0  0
   -2.5750   -0.3900    0.0000 S   0  0
   -2.8090   -1.1810    0.0000 O   0  0
   -2.3410    0.4010    0.0000 O   0  0
   -3.3660   -0.1560    0.0000 O   0  0
   -0.3950   -0.2900    0.0000 C   0  0
   -0.2020   -1.0920    0.0000 O   0  0
    0.2040    0.2780    0.0000 C   0  0
    0.9950    0.0440    0.0000 N   0  0
    1.2700   -0.7340    0.0000 C   0  0
    2.0950   -0.7120    0.0000 C   0  0
    2.5970   -1.3670    0.0000 O   0  0
    2.3290    0.0790    0.0000 C   0  0
    3.1070    0.3540    0.0000 O   0  0
    1.6490    0.5460    0.0000 C   0  0
    1.6280    1.3710    0.0000 C   0  0
    2.3310    1.8020    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
36939

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ghavamiol"

> <Canonical_Smiles>
OCC(OS(=O)(=O)O)C(O)CN1CC(O)C(O)C1CO

> <MMDid>
41901

> <Molecular_Formula>
C9H19NO9S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.078055

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
   -1.6670   -0.0820    0.0000 O   0  0
   -0.9530   -0.4950    0.0000 C   0  0
   -0.9530   -1.3200    0.0000 O   0  0
   -0.2380   -0.0820    0.0000 C   0  0
    0.4760   -0.4950    0.0000 C   0  0
    0.4760   -1.3200    0.0000 O   0  0
    1.1910   -1.7320    0.0000 P   0  0
    1.9050   -1.3200    0.0000 O   0  0
    1.1910   -2.5580    0.0000 O   0  0
   -0.2380    0.7420    0.0000 C   0  0
    0.4760    1.1550    0.0000 C   0  0
    0.4760    1.9800    0.0000 C   0  0
   -0.2380    2.3920    0.0000 C   0  0
   -0.9530    1.9800    0.0000 C   0  0
   -0.9530    1.1550    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
M  END
> <Source>
Internal

> <Source_Id>
36954

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate"

> <Canonical_Smiles>
OC(=O)\C(=C/OP(=O)=O)\c1ccccc1

> <MMDid>
41902

> <Molecular_Formula>
C9H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.003112

$$$$

  SciTegic01210911002D

 24 26  0  0  1  0            999 V2000
    1.9270   -0.4240    0.0000 C   0  0
    1.8410   -1.2440    0.0000 S   0  0
    2.5080   -1.7290    0.0000 C   0  0
    3.2620   -1.3940    0.0000 C   0  0
    3.9300   -1.8780    0.0000 O   0  0
    4.6830   -1.5430    0.0000 N   0  0
    1.0870   -1.5800    0.0000 C   0  0
    0.4200   -1.0950    0.0000 C   0  0
    0.4200   -0.2700    0.0000 O   0  0
   -0.3650   -0.0150    0.0000 C   0  0
   -0.8500   -0.6820    0.0000 C   0  0
   -1.6750   -0.6820    0.0000 O   0  0
   -0.3650   -1.3500    0.0000 C   0  0
   -0.6200   -2.1340    0.0000 O   0  0
   -0.6200    0.7700    0.0000 N   0  0
   -0.1350    1.4370    0.0000 C   0  0
   -0.6200    2.1040    0.0000 N   0  0
   -1.4040    1.8500    0.0000 C   0  0
   -2.1190    2.2620    0.0000 C   0  0
   -2.1190    3.0870    0.0000 N   0  0
   -2.8330    1.8500    0.0000 N   0  0
   -2.8330    1.0250    0.0000 C   0  0
   -2.1190    0.6120    0.0000 N   0  0
   -1.4040    1.0250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 24  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
36960

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine"

> <Canonical_Smiles>
CS(CCON)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23

> <MMDid>
41903

> <Molecular_Formula>
C13H21N6O4S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
357.1345

$$$$

  SciTegic01210911002D

 46 50  0  0  1  0            999 V2000
    1.8020   -4.1030    0.0000 N   0  0
    1.8020   -3.2780    0.0000 C   0  0
    2.5160   -2.8660    0.0000 N   0  0
    2.5160   -2.0410    0.0000 C   0  0
    1.8020   -1.6280    0.0000 N   0  0
    1.0870   -2.0410    0.0000 C   0  0
    0.3020   -1.7860    0.0000 N   0  0
   -0.1820   -2.4530    0.0000 C   0  0
    0.3020   -3.1210    0.0000 N   0  0
    1.0870   -2.8660    0.0000 C   0  0
    0.0480   -1.0010    0.0000 C   0  0
    0.5320   -0.3340    0.0000 O   0  0
    0.0480    0.3340    0.0000 C   0  0
    0.3020    1.1180    0.0000 C   0  0
    1.1100    1.2900    0.0000 O   0  0
    1.3640    2.0740    0.0000 P   0  0
    0.5800    2.3290    0.0000 O   0  0
    2.1490    1.8200    0.0000 O   0  0
    1.6190    2.8590    0.0000 O   0  0
    2.4260    3.0310    0.0000 P   0  0
    2.2550    3.8380    0.0000 O   0  0
    2.5980    2.2240    0.0000 O   0  0
    3.2330    3.2020    0.0000 O   0  0
    3.7850    2.5890    0.0000 P   0  0
    4.3980    3.1410    0.0000 O   0  0
    3.1720    2.0370    0.0000 O   0  0
    4.3370    1.9760    0.0000 O   0  0
   -0.7370    0.0790    0.0000 C   0  0
   -1.5220    0.3340    0.0000 O   0  0
   -2.0070   -0.3340    0.0000 C   0  0
   -1.5220   -1.0010    0.0000 O   0  0
   -0.7370   -0.7460    0.0000 C   0  0
   -2.4190    0.3810    0.0000 C   0  0
   -3.2440    0.3810    0.0000 C   0  0
   -3.6570   -0.3340    0.0000 C   0  0
   -3.2440   -1.0480    0.0000 C   0  0
   -2.4190   -1.0480    0.0000 C   0  0
   -2.0070   -1.7630    0.0000 N   0  0
   -1.1820   -1.7630    0.0000 O   0  0
   -2.4190   -2.4770    0.0000 O   0  0
   -4.4820   -0.3340    0.0000 N   0  0
   -4.8940   -1.0480    0.0000 O   0  0
   -4.8940    0.3810    0.0000 O   0  0
   -2.0070    1.0950    0.0000 N   0  0
   -2.4190    1.8100    0.0000 O   0  0
   -1.1820    1.0950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 32  1  0
 12 13  1  0
 13 14  1  0
 13 28  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
 28 29  1  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 30 33  1  0
 30 37  1  0
 31 32  1  0
 33 34  2  0
 33 44  1  0
 34 35  1  0
 35 36  1  0
 35 41  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 41 43  2  0
 44 45  1  0
 44 46  2  0
M  END
> <Source>
Internal

> <Source_Id>
36961

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC5(OC34)C(=CC(C=C5N(=O)O)N(=O)O)N(=O)O

> <MMDid>
41904

> <Molecular_Formula>
C16H20N8O19P3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
8

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
721.005763

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    1.7860    0.2060    0.0000 N   0  0
    1.0720   -0.2060    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -1.0720    0.2060    0.0000 C   0  0
   -1.7860   -0.2060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <Source>
Internal

> <Source_Id>
36972

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Hydroxybutan-1-Aminium"

> <Canonical_Smiles>
NCCCCO

> <MMDid>
41905

> <Molecular_Formula>
C4H11NO

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
89.084064

$$$$

  SciTegic01210911002D

 23 23  0  0  1  0            999 V2000
    0.6930    1.9930    0.0000 C   0  0
    1.1050    1.2780    0.0000 C   0  0
    1.8200    1.6910    0.0000 O   0  0
    1.1050    0.4530    0.0000 N   0  0
    0.3910    0.0410    0.0000 C   0  0
   -0.3240    0.4530    0.0000 C   0  0
   -0.3240    1.2780    0.0000 C   0  0
    0.3910    1.6910    0.0000 C   0  0
    0.3910    2.5160    0.0000 C   0  0
   -0.3240    2.9280    0.0000 C   0  0
   -0.3240    3.7530    0.0000 Cl  0  0
   -1.0380    2.5160    0.0000 C   0  0
   -1.0380    1.6910    0.0000 C   0  0
    0.3910   -0.7840    0.0000 B   0  0
    1.2160   -0.7840    0.0000 O   0  0
   -0.4340   -0.7840    0.0000 O   0  0
    0.3910   -1.6090    0.0000 O   0  0
   -0.3240   -2.0220    0.0000 C   0  0
   -0.3240   -2.8470    0.0000 C   0  0
    0.3910   -3.2590    0.0000 N   0  0
   -1.0380   -3.2590    0.0000 C   0  0
   -1.7530   -2.8470    0.0000 O   0  0
   -1.0380   -4.0840    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <Source>
Internal

> <Source_Id>
36985

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine"

> <Canonical_Smiles>
CC(=O)NC(Cc1ccc(Cl)cc1)B(O)(O)OCC(N)C(=O)O

> <MMDid>
41906

> <Molecular_Formula>
C13H19BClN2O6

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
13

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.10610271

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    2.8160    0.1400    0.0000 C   0  0
    2.0810    0.5480    0.0000 C   0  0
    1.5450    1.1810    0.0000 C   0  0
    2.1900    1.6520    0.0000 C   0  0
    1.5790    2.2170    0.0000 C   0  0
    2.1040    2.8460    0.0000 C   0  0
    2.9200    2.7460    0.0000 O   0  0
    1.6920    3.5490    0.0000 O   0  0
    0.7750    0.8770    0.0000 C   0  0
    0.1170    1.2860    0.0000 C   0  0
   -0.5750    0.9510    0.0000 C   0  0
   -0.6830    0.1200    0.0000 N   0  0
   -1.5350    0.0800    0.0000 C   0  0
   -1.9220   -0.5830    0.0000 C   0  0
   -1.5770   -1.2630    0.0000 C   0  0
   -0.7390   -1.3300    0.0000 N   0  0
   -0.6420   -2.1520    0.0000 C   0  0
    0.0560   -2.4600    0.0000 C   0  0
    0.0250   -0.9420    0.0000 C   0  0
    1.5670   -2.0490    0.0000 C   0  0
    1.4120   -0.0490    0.0000 C   0  0
    2.4800   -0.8120    0.0000 C   0  0
    1.4520   -0.8730    0.0000 C   0  0
    0.7580   -1.3190    0.0000 N   0  0
    0.7980   -2.1430    0.0000 Fe  0  0
    0.7750    0.0740    0.0000 N   0  0
    1.6460   -0.0400    0.0000 C   0  0
    2.1860   -1.2500    0.0000 C   0  0
    1.2250   -2.8830    0.0000 C   0  0
    0.6170   -3.5030    0.0000 C   0  0
   -1.3680   -2.5680    0.0000 C   0  0
   -1.0810   -3.3480    0.0000 C   0  0
   -1.9630   -2.0160    0.0000 C   0  0
   -2.5630   -2.6360    0.0000 C   0  0
   -2.3560   -3.4420    0.0000 C   0  0
   -1.8790    0.8180    0.0000 C   0  0
   -1.2760    1.3670    0.0000 C   0  0
   -1.3920    2.1840    0.0000 C   0  0
   -2.0830    2.6440    0.0000 C   0  0
   -2.1640    3.4720    0.0000 C   0  0
   -1.4760    3.9340    0.0000 O   0  0
   -2.8930    3.8650    0.0000 O   0  0
   -2.6490    1.1100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 26  1  0
 10 11  1  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 25  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 15 16  1  0
 15 33  2  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 17 31  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 20 29  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 36 43  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <Source>
Internal

> <Source_Id>
36998

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mesoheme"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=N4C(=Cc5c(C=C)c(C)c6C=C7C(=C(C)C8=N7[Fe]4(N2C1=C8)n56)C=C)C(=C3CCC(=O)O)C

> <MMDid>
41907

> <Molecular_Formula>
C34H32FeN4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
614.1819708

$$$$

  SciTegic01210911002D

 35 36  0  0  1  0            999 V2000
   -2.2420   -0.2180    0.0000 C   0  0
   -2.4970   -1.0020    0.0000 C   0  0
   -3.3040   -1.1740    0.0000 O   0  0
   -1.9450   -1.6150    0.0000 N   0  0
   -1.1380   -1.4440    0.0000 C   0  0
   -0.5860   -2.0570    0.0000 C   0  0
   -0.8410   -2.8420    0.0000 O   0  0
    0.2210   -1.8850    0.0000 C   0  0
    0.7730   -2.4980    0.0000 O   0  0
    0.5180   -3.2830    0.0000 S   0  0
    1.3030   -3.5380    0.0000 O   0  0
   -0.2660   -3.0280    0.0000 O   0  0
    0.2630   -4.0680    0.0000 O   0  0
    0.4760   -1.1010    0.0000 C   0  0
    1.2830   -0.9290    0.0000 C   0  0
    1.8350   -1.5420    0.0000 O   0  0
   -0.0760   -0.4880    0.0000 O   0  0
   -0.8830   -0.6590    0.0000 C   0  0
   -1.4350   -0.0460    0.0000 O   0  0
   -1.1800    0.7390    0.0000 C   0  0
   -0.3950    0.9940    0.0000 C   0  0
   -0.3950    1.8180    0.0000 C   0  0
   -1.1800    2.0740    0.0000 N   0  0
   -1.6650    1.4060    0.0000 C   0  0
   -2.4900    1.4060    0.0000 C   0  0
   -2.9020    2.1200    0.0000 O   0  0
    0.2720    2.3040    0.0000 C   0  0
    0.1860    3.1240    0.0000 O   0  0
    1.0260    1.9680    0.0000 N   0  0
    1.6930    2.4530    0.0000 C   0  0
    2.4470    2.1170    0.0000 C   0  0
    3.1140    2.6020    0.0000 S   0  0
    2.6290    3.2700    0.0000 O   0  0
    3.5990    1.9350    0.0000 O   0  0
    3.7820    3.0870    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <Source>
Internal

> <Source_Id>
37012

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bulgecin A"

> <Canonical_Smiles>
CC(=O)NC1C(O)C(OS(=O)(=O)O)C(CO)OC1OC2CC(NC2CO)C(=O)NCCS(=O)(=O)O

> <MMDid>
41908

> <Molecular_Formula>
C16H29N3O14S2

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.109099

$$$$

  SciTegic01210911002D

 22 21  0  0  0  0            999 V2000
    6.3860    0.9210    0.0000 C   0  0
    5.7810    0.3600    0.0000 C   0  0
    4.9920    0.6030    0.0000 C   0  0
    4.3880    0.0410    0.0000 C   0  0
    3.6000    0.2840    0.0000 C   0  0
    2.9950   -0.2770    0.0000 C   0  0
    2.2060   -0.0340    0.0000 C   0  0
    1.6020   -0.5960    0.0000 C   0  0
    0.8140   -0.3530    0.0000 C   0  0
    0.2090   -0.9140    0.0000 C   0  0
   -0.5800   -0.6710    0.0000 C   0  0
   -1.1840   -1.2320    0.0000 C   0  0
   -1.9720   -0.9890    0.0000 N   0  0
   -2.2150   -1.7780    0.0000 C   0  0
   -1.7300   -0.2010    0.0000 C   0  0
   -2.7610   -0.7460    0.0000 C   0  0
   -2.9450    0.0580    0.0000 C   0  0
   -3.7330    0.3010    0.0000 C   0  0
   -3.9170    1.1050    0.0000 S   0  0
   -4.7210    0.9210    0.0000 O   0  0
   -3.1130    1.2890    0.0000 O   0  0
   -4.1010    1.9090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <Source>
Internal

> <Source_Id>
37053

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate"

> <Canonical_Smiles>
CCCCCCCCCCCCN(C)(C)CCCS(=O)(=O)O

> <MMDid>
41909

> <Molecular_Formula>
C17H38NO3S

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
336.25724

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
    4.2410   -0.0850    0.0000 C   0  0
    3.5060   -0.4590    0.0000 C   0  0
    2.8140   -0.0100    0.0000 C   0  0
    2.0780   -0.3840    0.0000 N   0  0
    1.3870    0.0650    0.0000 C   0  0
    1.4300    0.8890    0.0000 N   0  0
    0.6520   -0.3100    0.0000 N   0  0
   -0.0400    0.1400    0.0000 C   0  0
   -0.7760   -0.2350    0.0000 C   0  0
   -1.4670    0.2150    0.0000 C   0  0
   -2.2020   -0.1600    0.0000 C   0  0
   -2.2460   -0.9840    0.0000 N   0  0
   -2.8940    0.2900    0.0000 C   0  0
   -2.8510    1.1140    0.0000 O   0  0
   -3.6290   -0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
Internal

> <Source_Id>
37054

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Omega-Propyl-L-Arginine"

> <Canonical_Smiles>
CCCNC(=N)NCCCC(N)C(=O)O

> <MMDid>
41910

> <Molecular_Formula>
C9H20N4O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
216.158626

$$$$

  SciTegic01210911002D

 70 83  0  0  0  0            999 V2000
   -4.4880    1.4920    0.0000 C   0  0
   -3.6840    1.6950    0.0000 C   0  0
   -3.7040    2.5110    0.0000 C   0  0
   -3.0050    2.9170    0.0000 C   0  0
   -2.2440    2.5390    0.0000 N   0  0
   -2.2440    1.7320    0.0000 C   0  0
   -2.9570    1.2950    0.0000 C   0  0
   -1.4670    1.4560    0.0000 C   0  0
   -1.1910    0.6720    0.0000 C   0  0
   -0.3700    0.5360    0.0000 C   0  0
   -0.1100   -0.2050    0.0000 C   0  0
    0.4570   -0.7570    0.0000 C   0  0
    0.0330   -1.4640    0.0000 C   0  0
   -0.7950   -1.4840    0.0000 F   0  0
    0.4420   -2.1790    0.0000 C   0  0
   -0.1550   -2.7490    0.0000 F   0  0
    1.2670   -2.1800    0.0000 C   0  0
    1.6840   -1.4680    0.0000 C   0  0
    2.4620   -1.1980    0.0000 F   0  0
    1.2750   -0.7530    0.0000 C   0  0
    1.6530   -0.0200    0.0000 F   0  0
    1.6890   -2.8780    0.0000 C   0  0
    1.2820   -3.5900    0.0000 C   0  0
    0.4830   -3.8220    0.0000 F   0  0
    1.7040   -4.3040    0.0000 C   0  0
    1.0490   -4.8060    0.0000 F   0  0
    2.5320   -4.3000    0.0000 C   0  0
    2.9800   -5.0150    0.0000 N   0  0
    2.2380   -5.5230    0.0000 C   0  0
    1.3310   -5.7570    0.0000 C   0  0
    1.0080   -6.4940    0.0000 C   0  0
    1.4890   -7.1540    0.0000 C   0  0
    1.9810   -7.5850    0.0000 C   0  0
    2.1920   -6.7240    0.0000 C   0  0
    1.8400   -5.9010    0.0000 C   0  0
    3.0750   -6.7900    0.0000 C   0  0
    2.7500   -6.2050    0.0000 C   0  0
    2.4280   -7.0700    0.0000 C   0  0
    2.9320   -3.5760    0.0000 C   0  0
    3.7550   -3.5720    0.0000 F   0  0
    2.5120   -2.8660    0.0000 C   0  0
    3.1130   -2.3010    0.0000 F   0  0
    0.1630    1.1360    0.0000 C   0  0
   -0.1220    1.8860    0.0000 C   0  0
   -0.9570    2.0820    0.0000 N   0  0
   -1.4100    2.8880    0.0000 Ru  0  0
   -0.7250    3.3830    0.0000 N   0  0
    0.0350    3.0680    0.0000 C   0  0
    0.6440    3.4820    0.0000 C   0  0
    0.6760    4.3960    0.0000 C   0  0
   -0.1010    4.7260    0.0000 C   0  0
   -0.7680    4.1950    0.0000 C   0  0
   -1.6760    4.2340    0.0000 C   0  0
   -1.9360    4.8820    0.0000 C   0  0
   -2.8260    5.0980    0.0000 C   0  0
   -3.3260    4.4390    0.0000 C   0  0
   -3.0260    3.6790    0.0000 C   0  0
   -2.0990    3.5050    0.0000 N   0  0
   -0.5270    2.9440    0.0000 N   0  0
    0.2330    2.5080    0.0000 C   0  0
    0.9700    2.8890    0.0000 C   0  0
    1.0420    3.7540    0.0000 C   0  0
    0.2370    4.1440    0.0000 C   0  0
   -0.4020    3.8050    0.0000 C   0  0
   -1.1540    4.2060    0.0000 C   0  0
   -1.2820    5.0530    0.0000 C   0  0
   -2.0880    5.3190    0.0000 C   0  0
   -2.6620    4.6060    0.0000 C   0  0
   -2.4710    3.8880    0.0000 C   0  0
   -1.6640    3.6460    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  7  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5 46  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 45  2  0
  9 10  2  0
 10 11  1  0
 10 43  1  0
 11 12  1  0
 12 13  1  0
 12 20  2  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 22 23  1  0
 22 41  2  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 39  2  0
 28 29  1  0
 29 30  1  0
 29 37  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 58  1  0
 46 59  1  0
 46 70  1  0
 47 48  1  0
 47 52  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 58  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 59 60  1  0
 59 64  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 70  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
M  END
> <Source>
Internal

> <Source_Id>
37060

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii)"

> <Canonical_Smiles>
CC1=CC2=N(C=C1)[Ru]34(N5C=CC=CC5=C6C=CC=CN36)(N7C=CC=CC7=C8C=CC=CN48)N9=C2C=C(Cc%10c(F)c(F)c(c(F)c%10F)c%11c(F)c(F)c(NC%12C%13CC%14CC(CC%12C%14)C%13)c(F)c%11F)C=C9

> <MMDid>
41911

> <Molecular_Formula>
C54H43F8N7Ru

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
54

> <N_Count>
7

> <O_Count>
0

> <F_Count>
8

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
1

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1037.2528166

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
    1.1620   -3.9120    0.0000 N   0  0
    1.1620   -3.0870    0.0000 C   0  0
    1.8770   -2.6750    0.0000 N   0  0
    1.8770   -1.8500    0.0000 C   0  0
    1.1620   -1.4370    0.0000 N   0  0
    0.4480   -1.8500    0.0000 C   0  0
   -0.3370   -1.5950    0.0000 N   0  0
   -0.8220   -2.2620    0.0000 C   0  0
   -0.3370   -2.9300    0.0000 N   0  0
    0.4480   -2.6750    0.0000 C   0  0
   -0.5920   -0.8100    0.0000 C   0  0
   -0.1070   -0.1430    0.0000 O   0  0
   -0.5920    0.5250    0.0000 C   0  0
   -0.3370    1.3100    0.0000 C   0  0
    0.4700    1.4810    0.0000 O   0  0
    0.7250    2.2660    0.0000 P   0  0
   -0.0600    2.5210    0.0000 O   0  0
    1.5100    2.0110    0.0000 O   0  0
    0.9800    3.0500    0.0000 O   0  0
    1.7870    3.2220    0.0000 P   0  0
    1.6150    4.0290    0.0000 O   0  0
    1.9580    2.4150    0.0000 O   0  0
    2.5940    3.3930    0.0000 O   0  0
   -1.3760    0.2700    0.0000 C   0  0
   -2.1610    0.5250    0.0000 O   0  0
   -2.6460   -0.1430    0.0000 V   0  0
   -3.4340   -0.3860    0.0000 O   0  0
   -3.4340    0.1010    0.0000 O   0  0
   -2.1610   -0.8100    0.0000 O   0  0
   -1.3760   -0.5550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 30  1  0
 12 13  1  0
 13 14  1  0
 13 24  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
M  END
> <Source>
Internal

> <Source_Id>
37064

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosine-5'-Diphosphate-2',3'-Vanadate"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)O)C4O[V](O)(O)OC34

> <MMDid>
41912

> <Molecular_Formula>
C10H15N5O12P2V

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
508.9664118

$$$$

  SciTegic01210911002D

 10 11  0  0  1  0            999 V2000
   -1.8090   -1.1050    0.0000 N   0  0
   -0.9840   -1.1050    0.0000 C   0  0
   -0.2700   -1.5170    0.0000 C   0  0
   -0.2700   -0.6920    0.0000 C   0  0
    0.1430    0.0220    0.0000 C   0  0
    0.9680    0.0220    0.0000 C   0  0
    1.3800    0.7370    0.0000 C   0  0
    0.9680    1.4510    0.0000 C   0  0
    0.1430    1.4510    0.0000 C   0  0
   -0.2700    0.7370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
Internal

> <Source_Id>
37067

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trans-2-Phenylcyclopropylamine"

> <Canonical_Smiles>
NC1CC1c2ccccc2

> <MMDid>
41913

> <Molecular_Formula>
C9H11N

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
133.089149

$$$$

  SciTegic01210911002D

 91101  0  0  1  0            999 V2000
    1.3450   -7.7560    0.0000 C   0  0
    0.6310   -8.1680    0.0000 O   0  0
   -0.0830   -7.7550    0.0000 C   0  0
   -0.0830   -6.9300    0.0000 C   0  0
   -0.7970   -6.5180    0.0000 C   0  0
   -1.5120   -6.9310    0.0000 C   0  0
   -2.2950   -6.6790    0.0000 N   0  0
   -2.7820   -7.3430    0.0000 C   0  0
   -2.2970   -8.0110    0.0000 N   0  0
   -1.5120   -7.7560    0.0000 C   0  0
   -0.7980   -8.1680    0.0000 C   0  0
   -2.5580   -5.9120    0.0000 C   0  0
   -2.0560   -5.2610    0.0000 O   0  0
   -2.5230   -4.5880    0.0000 C   0  0
   -2.1520   -3.8630    0.0000 C   0  0
   -1.3850   -3.5950    0.0000 O   0  0
   -3.3210   -4.8140    0.0000 C   0  0
   -4.0230   -4.3440    0.0000 O   0  0
   -4.0260   -3.4960    0.0000 P   0  0
   -4.8530   -3.4160    0.0000 O   0  0
   -3.2050   -3.5630    0.0000 O   0  0
   -3.8650   -2.6640    0.0000 O   0  0
   -3.1040   -2.3310    0.0000 C   0  0
   -2.3240   -2.6080    0.0000 C   0  0
   -3.0200   -1.5160    0.0000 C   0  0
   -2.2310   -1.2880    0.0000 N   0  0
   -2.1980   -0.4720    0.0000 C   0  0
   -3.0050   -0.2560    0.0000 O   0  0
   -1.3830   -0.2910    0.0000 C   0  0
   -1.1320    0.4960    0.0000 C   0  0
   -0.5730    1.1020    0.0000 C   0  0
   -1.3750    1.2800    0.0000 C   0  0
    0.1330    0.7260    0.0000 C   0  0
    0.0970   -0.1600    0.0000 C   0  0
    0.6790   -0.8540    0.0000 C   0  0
    1.5730   -0.8830    0.0000 N   0  0
    1.0140   -1.6300    0.0000 O   0  0
    0.7540    1.3720    0.0000 C   0  0
    0.4330    2.0100    0.0000 N   0  0
   -0.4310    1.8220    0.0000 C   0  0
   -0.9430    2.3280    0.0000 C   0  0
   -1.7710    2.7520    0.0000 C   0  0
   -0.7030    2.8530    0.0000 C   0  0
    0.0650    3.2500    0.0000 N   0  0
   -0.1840    3.9810    0.0000 C   0  0
    0.4060    4.5660    0.0000 C   0  0
    1.1660    4.3900    0.0000 C   0  0
    1.4500    3.6180    0.0000 N   0  0
    2.3050    3.7240    0.0000 C   0  0
    2.8070    3.0660    0.0000 C   0  0
    3.5900    2.6320    0.0000 C   0  0
    2.5300    2.3660    0.0000 C   0  0
    1.7040    2.2440    0.0000 N   0  0
    1.5990    1.5120    0.0000 C   0  0
    1.2040    0.9560    0.0000 C   0  0
    2.3470    1.0560    0.0000 C   0  0
    2.9950    0.5020    0.0000 C   0  0
    2.3180    0.1790    0.0000 C   0  0
    1.5840    0.3570    0.0000 C   0  0
    1.1290   -0.2490    0.0000 N   0  0
    0.7740    0.3980    0.0000 O   0  0
    2.9270    1.6230    0.0000 C   0  0
    3.7400    1.3380    0.0000 C   0  0
    4.0500    0.5510    0.0000 C   0  0
    4.8420    0.3430    0.0000 C   0  0
    5.3570    0.9840    0.0000 N   0  0
    5.0510   -0.4520    0.0000 O   0  0
    0.9180    2.8140    0.0000 Co  0  0
    2.4710    4.5570    0.0000 C   0  0
    2.7370    5.3720    0.0000 C   0  0
    3.3080    4.7130    0.0000 C   0  0
    4.0910    4.4620    0.0000 C   0  0
    3.8590    3.6830    0.0000 N   0  0
    4.8960    4.6160    0.0000 O   0  0
    1.7380    4.9320    0.0000 C   0  0
    1.5420    5.7030    0.0000 C   0  0
    2.1060    6.2990    0.0000 C   0  0
    1.9760    7.1060    0.0000 C   0  0
    1.1820    7.3200    0.0000 N   0  0
    2.6010    7.6400    0.0000 O   0  0
   -1.0920    3.9150    0.0000 C   0  0
   -1.9540    3.8250    0.0000 C   0  0
   -1.2550    4.7040    0.0000 C   0  0
   -1.2700    3.0950    0.0000 C   0  0
   -1.5620    2.1620    0.0000 C   0  0
   -2.3520    1.9390    0.0000 C   0  0
   -2.8090    1.2740    0.0000 C   0  0
   -2.2800    0.6700    0.0000 N   0  0
   -3.6040    1.1020    0.0000 O   0  0
   -3.3370   -5.6400    0.0000 C   0  0
   -4.0060   -6.1210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 11  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 10  2  0
  7  8  1  0
  7 12  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 13  1  0
 12 90  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 17 18  1  0
 17 90  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 40  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 38 39  2  0
 38 54  1  0
 39 40  1  0
 39 68  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 84  1  0
 44 45  1  0
 44 68  1  0
 45 46  2  0
 45 81  1  0
 46 47  1  0
 47 48  2  0
 47 75  1  0
 48 49  1  0
 48 68  1  0
 49 50  2  0
 49 69  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 62  1  0
 53 54  1  0
 53 68  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 56 62  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 69 70  1  0
 69 71  1  0
 69 75  1  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 81 82  1  0
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 81 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 87 89  2  0
 90 91  1  0
M  END
> <Source>
Internal

> <Source_Id>
37069

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Factor IIIm"

> <Canonical_Smiles>
COc1ccc2c(c1)ncn2C3OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC4(C)C(CC(=O)N)C5=N6C4=C(C)C7=N8C(=CC9=N%10C(=C(C)C%11=N([Co]68%10)C5(C)C(C)(CC(=O)N)C%11CCC(=O)N)C(C)(CC(=O)N)C9CCC(=O)N)C(C)(C)C7CCC(=O)N)C3O

> <MMDid>
41914

> <Molecular_Formula>
C61H86CoN13O15P

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
61

> <N_Count>
13

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1330.5435992

$$$$

  SciTegic01210911002D

  6  6  0  0  0  0            999 V2000
   -1.2720    0.0000    0.0000 C   0  0
   -0.4470    0.0000    0.0000 N   0  0
    0.0380   -0.6670    0.0000 C   0  0
    0.8220   -0.4120    0.0000 C   0  0
    0.8220    0.4120    0.0000 N   0  0
    0.0380    0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
M  END
> <Source>
Internal

> <Source_Id>
37073

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Methylimidazole"

> <Canonical_Smiles>
Cn1ccnc1

> <MMDid>
41915

> <Molecular_Formula>
C4H6N2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
82.053098

$$$$

  SciTegic01210911002D

 39 44  0  0  1  0            999 V2000
    5.1420    1.5950    0.0000 C   0  0
    5.0510    0.7660    0.0000 O   0  0
    4.2980    0.3580    0.0000 C   0  0
    3.6840    0.9040    0.0000 C   0  0
    2.8990    0.6470    0.0000 C   0  0
    2.7280   -0.1650    0.0000 C   0  0
    1.9220   -0.2700    0.0000 C   0  0
    1.4980   -0.9600    0.0000 N   0  0
    0.7080   -1.1030    0.0000 C   0  0
    0.3760   -0.3770    0.0000 C   0  0
   -0.4450   -0.3880    0.0000 C   0  0
   -0.8550    0.3270    0.0000 C   0  0
   -1.6800    0.3260    0.0000 C   0  0
   -2.0920    1.0400    0.0000 C   0  0
   -2.9170    1.0400    0.0000 C   0  0
   -3.3290    1.7550    0.0000 C   0  0
   -4.1540    1.7550    0.0000 N   0  0
   -4.6390    2.4220    0.0000 C   0  0
   -4.3840    3.2070    0.0000 O   0  0
   -5.4240    2.1680    0.0000 C   0  0
   -6.1380    2.5800    0.0000 C   0  0
   -6.8530    2.1680    0.0000 C   0  0
   -6.8530    1.3420    0.0000 C   0  0
   -6.1380    0.9300    0.0000 C   0  0
   -5.4240    1.3420    0.0000 C   0  0
   -4.6390    1.0880    0.0000 C   0  0
   -4.3840    0.3030    0.0000 O   0  0
    1.7710   -1.7380    0.0000 C   0  0
    2.4900   -1.9820    0.0000 C   0  0
    3.2970   -1.6040    0.0000 C   0  0
    2.8400   -2.4170    0.0000 C   0  0
    3.1410   -3.1260    0.0000 C   0  0
    3.9510   -3.2110    0.0000 C   0  0
    3.9600   -4.0360    0.0000 O   0  0
    4.4490   -2.5580    0.0000 C   0  0
    4.1250   -1.7960    0.0000 C   0  0
    4.5880   -1.1180    0.0000 O   0  0
    4.1080   -0.4710    0.0000 C   0  0
    3.3240   -0.7420    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 38  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6 39  2  0
  7  8  2  0
  8  9  1  0
  8 28  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 26  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 36  1  0
 30 39  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END
> <Source>
Internal

> <Source_Id>
37075

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium"

> <Canonical_Smiles>
COc1ccc2C=N(CCCCCCCCN3C(=O)c4ccccc4C3=O)CCC56C=CC(O)CC5Oc1c26

> <MMDid>
41916

> <Molecular_Formula>
C32H37N2O5

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.270248

$$$$

  SciTegic01210911002D

 26 27  0  0  1  0            999 V2000
    1.0050    1.8130    0.0000 C   0  0
    1.4170    1.0990    0.0000 C   0  0
    2.1320    1.5120    0.0000 O   0  0
    1.4170    0.2740    0.0000 N   0  0
    0.7030   -0.1380    0.0000 C   0  0
   -0.0120    0.2740    0.0000 C   0  0
   -0.0120    1.0990    0.0000 C   0  0
    0.7030    1.5120    0.0000 C   0  0
    0.7030    2.3360    0.0000 C   0  0
   -0.0120    2.7490    0.0000 C   0  0
   -0.7260    2.3360    0.0000 C   0  0
   -1.4410    2.7490    0.0000 C   0  0
   -2.1550    2.3360    0.0000 C   0  0
   -2.1550    1.5120    0.0000 C   0  0
   -1.4410    1.0990    0.0000 C   0  0
   -0.7260    1.5120    0.0000 C   0  0
    0.7030   -0.9640    0.0000 B   0  0
    1.5280   -0.9640    0.0000 O   0  0
   -0.1220   -0.9640    0.0000 O   0  0
    0.7030   -1.7880    0.0000 O   0  0
   -0.0120   -2.2010    0.0000 C   0  0
   -0.0120   -3.0260    0.0000 C   0  0
    0.7030   -3.4380    0.0000 N   0  0
   -0.7260   -3.4380    0.0000 C   0  0
   -1.4410   -3.0260    0.0000 O   0  0
   -0.7260   -4.2640    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 17  1  0
  6  7  1  0
  7  8  1  0
  7 16  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
Internal

> <Source_Id>
37079

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"D-Naphthyl-1-Acetamido Boronic Acid Alanine"

> <Canonical_Smiles>
CC(=O)NC(Cc1cccc2ccccc12)B(O)(O)OCC(N)C(=O)O

> <MMDid>
41917

> <Molecular_Formula>
C17H22BN2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.160725

$$$$

  SciTegic01210911002D

 26 25  0  0  1  0            999 V2000
    0.4860    0.6340    0.0000 O   0  0
    1.1090    0.0940    0.0000 V   0  0
    0.9540   -0.7170    0.0000 O   0  0
    0.1740   -0.9870    0.0000 V   0  0
    0.4440   -1.7660    0.0000 O   0  0
   -0.0960   -0.2070    0.0000 O   0  0
   -0.6060   -1.2570    0.0000 O   0  0
   -1.2290   -0.7170    0.0000 V   0  0
   -1.7690   -1.3400    0.0000 O   0  0
   -0.6890   -0.0930    0.0000 O   0  0
   -1.8530   -0.1770    0.0000 O   0  0
   -2.6320   -0.4470    0.0000 V   0  0
   -2.7880   -1.2570    0.0000 O   0  0
   -3.2560    0.0940    0.0000 O   0  0
   -1.6970    0.6340    0.0000 V   0  0
   -2.5070    0.7900    0.0000 O   0  0
   -0.8870    0.4780    0.0000 O   0  0
   -1.5410    1.4440    0.0000 O   0  0
    1.8890    0.3640    0.0000 O   0  0
    2.5130   -0.1770    0.0000 V   0  0
    2.3570   -0.9870    0.0000 O   0  0
    3.2920    0.0940    0.0000 O   0  0
    2.0450    1.1740    0.0000 V   0  0
    1.2350    1.3300    0.0000 O   0  0
    2.8550    1.0180    0.0000 O   0  0
    2.2010    1.9840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 12 14  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 20 22  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <Source>
Internal

> <Source_Id>
37081

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Meta Vanadate"

> <Canonical_Smiles>
O[V](O)O([V](O)O[V](O)(O)O[V](O)(O)O([V](O)O)[V](O)(O)O)[V](O)(O)O

> <MMDid>
41918

> <Molecular_Formula>
H15O19V7

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
7

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
668.6508996

$$$$

  SciTegic01210911002D

 27 29  0  0  1  0            999 V2000
   -0.2300   -2.6520    0.0000 O   0  0
    0.0250   -1.8680    0.0000 C   0  0
    0.8090   -1.6130    0.0000 C   0  0
    1.4770   -2.0980    0.0000 C   0  0
    2.2300   -1.7620    0.0000 O   0  0
    2.8980   -2.2470    0.0000 P   0  0
    3.3830   -1.5790    0.0000 O   0  0
    2.4130   -2.9140    0.0000 O   0  0
    3.5650   -2.7320    0.0000 O   0  0
    0.8090   -0.7880    0.0000 O   0  0
    0.0250   -0.5330    0.0000 C   0  0
   -0.4600   -1.2000    0.0000 C   0  0
   -1.2850   -1.2000    0.0000 O   0  0
   -0.2300    0.2520    0.0000 N   0  0
    0.2550    0.9190    0.0000 C   0  0
   -0.2300    1.5870    0.0000 N   0  0
   -1.0150    1.3320    0.0000 C   0  0
   -1.7290    1.7440    0.0000 C   0  0
   -1.7290    2.5690    0.0000 S   0  0
   -1.0150    2.9820    0.0000 P   0  0
   -1.4270    3.6960    0.0000 O   0  0
   -0.6020    2.2680    0.0000 O   0  0
   -0.3000    3.3940    0.0000 O   0  0
   -2.4440    1.3320    0.0000 N   0  0
   -2.4440    0.5070    0.0000 C   0  0
   -1.7290    0.0940    0.0000 N   0  0
   -1.0150    0.5070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 14 15  1  0
 14 27  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 27  2  0
 18 19  1  0
 18 24  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
37082

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine"

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(SP(=O)(O)O)ncnc23

> <MMDid>
41919

> <Molecular_Formula>
C10H14N4O10P2S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.990591

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
   -1.1560   -3.0760    0.0000 C   0  0
   -1.4110   -2.2920    0.0000 N   0  0
   -0.9260   -1.6240    0.0000 C   0  0
   -1.4110   -0.9570    0.0000 N   0  0
   -1.1560   -0.1720    0.0000 C   0  0
   -0.3710    0.0830    0.0000 O   0  0
   -0.3710    0.9080    0.0000 C   0  0
    0.2960    1.3920    0.0000 C   0  0
    1.0500    1.0570    0.0000 O   0  0
    1.7170    1.5420    0.0000 P   0  0
    1.2320    2.2090    0.0000 O   0  0
    2.2020    0.8740    0.0000 O   0  0
    2.3840    2.0270    0.0000 O   0  0
    3.1380    1.6910    0.0000 P   0  0
    3.4740    2.4450    0.0000 O   0  0
    2.8030    0.9380    0.0000 O   0  0
    3.8920    1.3560    0.0000 O   0  0
    3.9780    0.5350    0.0000 P   0  0
    4.7990    0.6220    0.0000 O   0  0
    3.1580    0.4490    0.0000 O   0  0
    4.0640   -0.2850    0.0000 O   0  0
   -1.1560    1.1620    0.0000 C   0  0
   -1.4110    1.9470    0.0000 O   0  0
   -1.6410    0.4950    0.0000 C   0  0
   -2.4660    0.4950    0.0000 O   0  0
   -2.1960   -1.2120    0.0000 C   0  0
   -2.9100   -0.7990    0.0000 N   0  0
   -3.6250   -1.2120    0.0000 C   0  0
   -4.3390   -0.7990    0.0000 N   0  0
   -3.6250   -2.0370    0.0000 N   0  0
   -2.9100   -2.4490    0.0000 C   0  0
   -2.9100   -3.2740    0.0000 O   0  0
   -2.1960   -2.0370    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 26  1  0
  5  6  1  0
  5 24  1  0
  6  7  1  0
  7  8  1  0
  7 22  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 33  2  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <Source>
Internal

> <Source_Id>
37103

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methyl-Guanosine-5'-Triphosphate"

> <Canonical_Smiles>
CN1=CN(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
41920

> <Molecular_Formula>
C11H19N5O14P3

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
538.014141

$$$$

  SciTegic01210911002D

 35 36  0  0  1  0            999 V2000
   -2.4090    1.6740    0.0000 C   0  0
   -2.4090    0.8490    0.0000 C   0  0
   -1.6940    0.4360    0.0000 N   0  0
   -0.9800    0.8490    0.0000 C   0  0
   -0.9800    1.6740    0.0000 C   0  0
   -1.6940    2.0860    0.0000 C   0  0
   -1.6940    2.9110    0.0000 C   0  0
   -0.9800    3.3240    0.0000 C   0  0
   -0.9800    4.1490    0.0000 C   0  0
   -1.6940    4.5610    0.0000 C   0  0
   -2.4090    4.1490    0.0000 C   0  0
   -2.4090    3.3240    0.0000 C   0  0
   -0.2650    0.4360    0.0000 C   0  0
    0.4490    0.8490    0.0000 O   0  0
   -0.2650   -0.3890    0.0000 N   0  0
    0.4490   -0.8010    0.0000 C   0  0
    1.1640   -0.3890    0.0000 C   0  0
    1.8780   -0.8010    0.0000 C   0  0
    2.5920   -0.3890    0.0000 C   0  0
    3.3070   -0.8010    0.0000 N   0  0
    4.0210   -0.3890    0.0000 C   0  0
    4.0210    0.4360    0.0000 N   0  0
    4.7360   -0.8010    0.0000 N   0  0
    0.4490   -1.6260    0.0000 C   0  0
   -0.2650   -2.0390    0.0000 O   0  0
    1.1640   -2.0390    0.0000 N   0  0
    1.1640   -2.8640    0.0000 C   0  0
    0.4490   -3.2760    0.0000 C   0  0
    0.4490   -4.1010    0.0000 C   0  0
    1.1640   -4.5140    0.0000 C   0  0
    1.8780   -4.1010    0.0000 C   0  0
    1.8780   -3.2760    0.0000 C   0  0
   -3.1230    0.4360    0.0000 C   0  0
   -3.1230   -0.3890    0.0000 O   0  0
   -3.8380    0.8490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 33  1  0
  3  4  1  0
  4  5  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
Internal

> <Source_Id>
37127

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide"

> <Canonical_Smiles>
CC(NC(CCc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)Nc2ccccc2)C(=O)O

> <MMDid>
41921

> <Molecular_Formula>
C25H34N6O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
6

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.264154

$$$$

  SciTegic01210911002D

 24 25  0  0  1  0            999 V2000
    0.8340   -0.2410    0.0000 O   0  0
    0.1190   -0.6530    0.0000 C   0  0
   -0.5950   -0.2410    0.0000 N   0  0
   -0.5950    0.5840    0.0000 C   0  0
   -1.3100    0.9970    0.0000 C   0  0
   -1.3100    1.8220    0.0000 C   0  0
   -0.5950    2.2340    0.0000 C   0  0
   -0.5950    3.0590    0.0000 C   0  0
   -1.3100    3.4720    0.0000 C   0  0
   -2.0240    3.0590    0.0000 C   0  0
   -2.0240    2.2340    0.0000 C   0  0
    0.1190    0.9970    0.0000 C   0  0
    0.8340    0.5840    0.0000 O   0  0
    0.1190    1.8220    0.0000 C   0  0
    0.8340    2.2340    0.0000 N   0  0
    1.5480    2.6470    0.0000 N   0  0
    0.1190   -1.4780    0.0000 O   0  0
    0.8340   -1.8910    0.0000 C   0  0
    0.8340   -2.7160    0.0000 C   0  0
    0.1190   -3.1280    0.0000 C   0  0
    0.1190   -3.9530    0.0000 C   0  0
    0.8340   -4.3660    0.0000 C   0  0
    1.5480   -3.9530    0.0000 C   0  0
    1.5480   -3.1280    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2 17  1  0
  3  4  1  0
  4  5  1  0
  4 12  1  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  3  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
37142

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium"

> <Canonical_Smiles>
O=C(NC(Cc1ccccc1)C(=O)CN#N)OCc2ccccc2

> <MMDid>
41922

> <Molecular_Formula>
C18H18N3O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.134817

$$$$

  SciTegic01210911002D

 42 41  0  0  1  0            999 V2000
    9.7290   -0.9450    0.0000 C   0  0
    9.0060   -1.3420    0.0000 C   0  0
    8.3010   -0.9140    0.0000 C   0  0
    7.5780   -1.3110    0.0000 C   0  0
    6.8720   -0.8840    0.0000 C   0  0
    6.1490   -1.2810    0.0000 C   0  0
    5.4440   -0.8530    0.0000 C   0  0
    4.7200   -1.2500    0.0000 C   0  0
    4.0150   -0.8230    0.0000 C   0  0
    3.2920   -1.2200    0.0000 C   0  0
    2.5860   -0.7920    0.0000 C   0  0
    1.8630   -1.1890    0.0000 C   0  0
    1.8460   -2.0140    0.0000 O   0  0
    1.1580   -0.7620    0.0000 O   0  0
    0.4350   -1.1590    0.0000 C   0  0
   -0.2710   -0.7310    0.0000 C   0  0
   -0.2530    0.0940    0.0000 C   0  0
   -0.9590    0.5220    0.0000 O   0  0
   -0.9410    1.3460    0.0000 P   0  0
   -1.7660    1.3640    0.0000 O   0  0
   -0.1160    1.3290    0.0000 O   0  0
   -0.9230    2.1710    0.0000 O   0  0
   -0.2000    2.5680    0.0000 C   0  0
   -0.1830    3.3930    0.0000 C   0  0
    0.5400    3.7900    0.0000 N   0  0
    0.1430    4.5130    0.0000 C   0  0
    0.9380    3.0670    0.0000 C   0  0
    1.2640    4.1870    0.0000 C   0  0
   -0.9940   -1.1280    0.0000 O   0  0
   -1.7000   -0.7000    0.0000 C   0  0
   -1.6820    0.1240    0.0000 O   0  0
   -2.4230   -1.0980    0.0000 C   0  0
   -3.1280   -0.6700    0.0000 C   0  0
   -3.8510   -1.0670    0.0000 C   0  0
   -4.5570   -0.6390    0.0000 C   0  0
   -5.2800   -1.0360    0.0000 C   0  0
   -5.9850   -0.6090    0.0000 C   0  0
   -6.7080   -1.0060    0.0000 C   0  0
   -7.4140   -0.5780    0.0000 C   0  0
   -8.1370   -0.9750    0.0000 C   0  0
   -8.8420   -0.5480    0.0000 C   0  0
   -9.5660   -0.9450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 29  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END
> <Source>
Internal

> <Source_Id>
37147

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Diundecyl Phosphatidyl Choline"

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCCCCC

> <MMDid>
41923

> <Molecular_Formula>
C32H65NO8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
622.444781

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    5.1240    0.3570    0.0000 C   0  0
    4.4290   -0.0870    0.0000 C   0  0
    3.6970    0.2930    0.0000 C   0  0
    3.0020   -0.1510    0.0000 C   0  0
    2.2690    0.2300    0.0000 C   0  0
    1.5740   -0.2140    0.0000 C   0  0
    0.8420    0.1660    0.0000 C   0  0
    0.1460   -0.2770    0.0000 C   0  0
   -0.5860    0.1030    0.0000 C   0  0
   -1.2810   -0.3410    0.0000 C   0  0
   -2.0130    0.0400    0.0000 C   0  0
   -2.7090   -0.4040    0.0000 C   0  0
   -3.4410   -0.0240    0.0000 N   0  0
   -3.8210   -0.7560    0.0000 C   0  0
   -3.0600    0.7080    0.0000 C   0  0
   -4.1730    0.3570    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <Source>
Internal

> <Source_Id>
37149

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dodecane-Trimethylamine"

> <Canonical_Smiles>
CCCCCCCCCCCCN(C)(C)C

> <MMDid>
41924

> <Molecular_Formula>
C15H34N

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.269124

$$$$

  SciTegic01210911002D

 31 32  0  0  1  0            999 V2000
    1.1520   -3.4060    0.0000 C   0  0
    0.4380   -2.9940    0.0000 O   0  0
    0.4380   -2.1690    0.0000 C   0  0
    1.1520   -1.7560    0.0000 C   0  0
    1.1520   -0.9320    0.0000 C   0  0
    1.8670   -0.5190    0.0000 C   0  0
    2.5810   -0.9320    0.0000 C   0  0
    2.5810   -1.7560    0.0000 C   0  0
    3.2960   -2.1690    0.0000 N   0  0
    4.0100   -1.7560    0.0000 C   0  0
    4.7250   -2.1690    0.0000 N   0  0
    4.0100   -0.9320    0.0000 N   0  0
    3.2960   -0.5190    0.0000 C   0  0
    3.2960    0.3060    0.0000 N   0  0
    0.4380   -0.5190    0.0000 C   0  0
   -0.2770   -0.9320    0.0000 C   0  0
   -0.9910   -0.5190    0.0000 O   0  0
   -0.9910    0.3060    0.0000 C   0  0
   -1.7060    0.7180    0.0000 C   0  0
   -1.7060    1.5440    0.0000 C   0  0
   -2.4200    1.9560    0.0000 C   0  0
   -2.4200    2.7810    0.0000 C   0  0
   -3.1340    3.1940    0.0000 C   0  0
   -3.1340    4.0190    0.0000 C   0  0
   -2.4200    4.4310    0.0000 O   0  0
   -3.8490    4.4310    0.0000 O   0  0
   -3.1340    1.5440    0.0000 C   0  0
   -3.1340    0.7180    0.0000 O   0  0
   -3.8490    1.9560    0.0000 O   0  0
   -0.2770   -1.7560    0.0000 C   0  0
   -0.9910   -2.1690    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 30  2  0
  4  5  2  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  1  0
  7 13  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 16 30  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 27  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
M  END
> <Source>
Internal

> <Source_Id>
37171

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Brodimoprim-4,6-Dicarboxylate"

> <Canonical_Smiles>
COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(CCC(=O)O)C(=O)O)c1Br

> <MMDid>
41925

> <Molecular_Formula>
C20H25BrN4O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
496.0957486

$$$$

  SciTegic01210911002D

 70 78  0  0  1  0            999 V2000
   -1.7200    0.5800    0.0000 N   0  0
   -0.8940    0.5800    0.0000 C   0  0
   -0.4820   -0.1340    0.0000 O   0  0
   -0.4820    1.2950    0.0000 C   0  0
    0.3430    1.2950    0.0000 C   0  0
    0.7560    2.0090    0.0000 N   0  0
    0.3430    2.7240    0.0000 C   0  0
   -0.4820    2.7240    0.0000 C   0  0
   -0.8940    2.0090    0.0000 C   0  0
   -1.7200    2.0090    0.0000 N   0  0
   -2.2040    2.6770    0.0000 C   0  0
   -2.9890    2.4220    0.0000 C   0  0
   -3.7040    2.8340    0.0000 C   0  0
   -3.1200    3.4180    0.0000 S   0  0
   -4.4180    2.4220    0.0000 N   0  0
   -4.4180    1.5970    0.0000 C   0  0
   -3.7040    1.1840    0.0000 N   0  0
   -2.9890    1.5970    0.0000 C   0  0
   -2.2040    1.3420    0.0000 N   0  0
   -5.1320    2.8340    0.0000 C   0  0
   -5.1320    3.6590    0.0000 C   0  0
   -5.8470    4.0720    0.0000 O   0  0
   -4.4180    4.0720    0.0000 N   0  0
   -3.7360    3.6070    0.0000 C   0  0
   -2.9480    3.8500    0.0000 C   0  0
   -2.6470    4.6180    0.0000 C   0  0
   -3.0590    5.3330    0.0000 C   0  0
   -3.8750    5.4560    0.0000 C   0  0
   -4.4800    4.8950    0.0000 C   0  0
   -5.8470    2.4220    0.0000 C   0  0
   -6.5610    2.8340    0.0000 C   0  0
   -7.2760    2.4220    0.0000 C   0  0
   -7.2760    1.5970    0.0000 C   0  0
   -6.5610    1.1840    0.0000 C   0  0
   -5.8470    1.5970    0.0000 C   0  0
    1.5800    2.0090    0.0000 C   0  0
    2.0650    1.3420    0.0000 O   0  0
    2.8500    1.5970    0.0000 C   0  0
    3.5180    1.1120    0.0000 C   0  0
    3.4310    0.2920    0.0000 O   0  0
    4.0990   -0.1930    0.0000 P   0  0
    4.5840    0.4740    0.0000 O   0  0
    3.6140   -0.8610    0.0000 O   0  0
    4.7660   -0.6780    0.0000 O   0  0
    4.6800   -1.4990    0.0000 P   0  0
    5.5000   -1.5850    0.0000 O   0  0
    3.8590   -1.4130    0.0000 O   0  0
    4.5940   -2.3190    0.0000 O   0  0
    3.8400   -2.6550    0.0000 C   0  0
    3.7540   -3.4750    0.0000 C   0  0
    3.0390   -3.8880    0.0000 O   0  0
    3.2110   -4.6950    0.0000 C   0  0
    4.0310   -4.7810    0.0000 C   0  0
    4.4440   -5.4960    0.0000 O   0  0
    4.3670   -4.0270    0.0000 C   0  0
    5.1740   -3.8560    0.0000 O   0  0
    2.6590   -5.3080    0.0000 N   0  0
    1.8380   -5.2220    0.0000 C   0  0
    1.5030   -5.9750    0.0000 N   0  0
    2.1160   -6.5270    0.0000 C   0  0
    2.1160   -7.3520    0.0000 C   0  0
    1.4010   -7.7650    0.0000 N   0  0
    2.8300   -7.7650    0.0000 N   0  0
    3.5450   -7.3520    0.0000 C   0  0
    3.5450   -6.5270    0.0000 N   0  0
    2.8300   -6.1150    0.0000 C   0  0
    2.8500    2.4220    0.0000 C   0  0
    3.5180    2.9070    0.0000 O   0  0
    2.0650    2.6770    0.0000 C   0  0
    1.8100    3.4610    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6 36  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 12 18  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 20 21  1  0
 20 30  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 29  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 30 35  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 69  1  0
 37 38  1  0
 38 39  1  0
 38 67  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 52 53  1  0
 52 57  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 57 58  1  0
 57 66  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 66  2  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
M  END
> <Source>
Internal

> <Source_Id>
37181

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct"

> <Canonical_Smiles>
NC(=O)C1=CN(C=CC1n2cc3C(=S)N(C=Nc3n2)C(C(=O)N4CCCCCC4)c5ccccc5)C6OC(COP(=O)(O)OP(=O)(O)OCC7OC(C(O)C7O)n8cnc9c(N)ncnc89)C(O)C6O

> <MMDid>
41926

> <Molecular_Formula>
C40H48N12O15P2S

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
12

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1030.255808

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    1.9450   -1.3980    0.0000 C   0  0
    1.2300   -1.8100    0.0000 C   0  0
    1.2300   -2.6350    0.0000 O   0  0
    0.5160   -1.3980    0.0000 N   0  0
    0.5160   -0.5730    0.0000 C   0  0
    1.2300   -0.1600    0.0000 C   0  0
    1.2300    0.6650    0.0000 C   0  0
    0.5160    1.0770    0.0000 C   0  0
   -0.1980    0.6650    0.0000 C   0  0
   -0.1980   -0.1600    0.0000 C   0  0
   -0.9130   -0.5730    0.0000 N   0  0
   -1.6270   -0.1600    0.0000 C   0  0
   -1.6270    0.6650    0.0000 O   0  0
   -2.3420   -0.5730    0.0000 C   0  0
   -3.0560   -0.1600    0.0000 N   0  0
    0.5160    1.9020    0.0000 C   0  0
   -0.1980    2.3150    0.0000 O   0  0
    1.2300    2.3150    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
M  END
> <Source>
Internal

> <Source_Id>
37188

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid"

> <Canonical_Smiles>
CC(=O)Nc1ccc(cc1NC(=O)CN)C(=O)O

> <MMDid>
41927

> <Molecular_Formula>
C11H13N3O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
251.090607

$$$$

  SciTegic01210911002D

 13 15  0  0  0  0            999 V2000
    0.0040   -1.6310    0.0000 C   0  0
    0.4880   -0.9640    0.0000 C   0  0
    1.3090   -1.0500    0.0000 C   0  0
    1.7940   -0.3830    0.0000 C   0  0
    1.4580    0.3710    0.0000 C   0  0
    0.6380    0.4570    0.0000 C   0  0
    0.1530    1.1250    0.0000 S   0  0
   -0.6320    0.8700    0.0000 C   0  0
   -1.4160    1.1250    0.0000 N   0  0
   -1.9010    0.4570    0.0000 N   0  0
   -1.4160   -0.2100    0.0000 C   0  0
   -0.6320    0.0450    0.0000 N   0  0
    0.1530   -0.2100    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 13  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
Internal

> <Source_Id>
37239

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tricyclazole"

> <Canonical_Smiles>
Cc1cccc2sc3nncn3c12

> <MMDid>
41928

> <Molecular_Formula>
C9H7N3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.036068

$$$$

  SciTegic01210911002D

 52 54  0  0  1  0            999 V2000
    8.0000    5.4710    0.0000 C   0  0
    7.4480    4.8580    0.0000 C   0  0
    6.6410    5.0300    0.0000 C   0  0
    6.3860    5.8140    0.0000 O   0  0
    6.0890    4.4170    0.0000 S   0  0
    5.2820    4.5880    0.0000 C   0  0
    4.7300    3.9750    0.0000 C   0  0
    3.9230    4.1470    0.0000 N   0  0
    3.3700    3.5340    0.0000 C   0  0
    3.6260    2.7490    0.0000 O   0  0
    2.5640    3.7050    0.0000 C   0  0
    2.0110    3.0920    0.0000 C   0  0
    1.2050    3.2630    0.0000 N   0  0
    0.6520    2.6500    0.0000 C   0  0
    0.9080    1.8660    0.0000 O   0  0
   -0.1540    2.8220    0.0000 C   0  0
   -0.4090    3.6060    0.0000 O   0  0
   -0.7060    2.2090    0.0000 C   0  0
   -1.3200    2.7610    0.0000 C   0  0
   -0.0930    1.6570    0.0000 C   0  0
   -1.2580    1.5960    0.0000 C   0  0
   -2.0660    1.7670    0.0000 O   0  0
   -2.6180    1.1540    0.0000 P   0  0
   -3.2310    1.7060    0.0000 O   0  0
   -2.0040    0.6020    0.0000 O   0  0
   -3.1700    0.5410    0.0000 O   0  0
   -2.9150   -0.2440    0.0000 P   0  0
   -3.6990   -0.4980    0.0000 O   0  0
   -2.1300    0.0110    0.0000 O   0  0
   -2.6600   -1.0280    0.0000 O   0  0
   -1.8530   -1.2000    0.0000 C   0  0
   -1.5980   -1.9840    0.0000 C   0  0
   -2.0830   -2.6520    0.0000 O   0  0
   -1.5980   -3.3190    0.0000 C   0  0
   -0.8130   -3.0640    0.0000 C   0  0
   -0.1460   -3.5490    0.0000 O   0  0
   -0.8130   -2.2390    0.0000 C   0  0
   -0.1460   -1.7540    0.0000 O   0  0
    0.6080   -2.0900    0.0000 P   0  0
    0.9440   -1.3360    0.0000 O   0  0
    0.2720   -2.8440    0.0000 O   0  0
    1.3620   -2.4260    0.0000 O   0  0
   -1.8530   -4.1040    0.0000 N   0  0
   -2.6370   -4.3590    0.0000 C   0  0
   -3.3520   -3.9460    0.0000 N   0  0
   -4.0660   -4.3590    0.0000 C   0  0
   -4.0660   -5.1840    0.0000 N   0  0
   -3.3520   -5.5960    0.0000 C   0  0
   -3.3520   -6.4210    0.0000 N   0  0
   -2.6370   -5.1840    0.0000 C   0  0
   -1.8530   -5.4390    0.0000 N   0  0
   -1.3680   -4.7710    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 43 44  2  0
 43 52  1  0
 44 45  1  0
 44 50  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
M  END
> <Source>
Internal

> <Source_Id>
37253

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Propionyl Coenzyme A"

> <Canonical_Smiles>
CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)N2=C3N=CNC(=C3N=C2)N

> <MMDid>
41929

> <Molecular_Formula>
C24H41N7O17P3S

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
7

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
824.149255

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    1.4290    0.1650    0.0000 S   0  0
    0.7140   -0.2480    0.0000 S   0  0
    0.0000    0.1650    0.0000 S   0  0
   -0.7140   -0.2480    0.0000 S   0  0
   -1.4290    0.1650    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
37282

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pentasulfide-Sulfur"

> <Canonical_Smiles>
SSSSS

> <MMDid>
41930

> <Molecular_Formula>
H2S5

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.876005

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    2.0000   -3.9580    0.0000 O   0  0
    3.7320   -3.9580    0.0000 O   0  0
    3.7320   -0.9580    0.0000 N   0  0
    5.4640    4.0420    0.0000 N   0  0  0  0  0  5
    4.5980   -0.4580    0.0000 C   0  0
    4.5980    0.5420    0.0000 C   0  0
    4.5980    2.5420    0.0000 C   0  0
    3.7320   -1.9580    0.0000 C   0  0
    5.4640    1.0420    0.0000 C   0  0
    3.7320    1.0420    0.0000 C   0  0
    4.5980    3.5420    0.0000 C   0  0
    5.4640    2.0420    0.0000 C   0  0
    3.7320    2.0420    0.0000 C   0  0
    2.8660   -2.4580    0.0000 C   0  0
    2.8660   -3.4580    0.0000 C   0  0
  1 15  1  0
  2 15  2  0
  3  5  1  0
  3  8  1  0
  4 11  1  0
  5  6  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 12  1  0
 10 13  2  0
 14 15  1  0
M  END
> <Source>
Internal

> <Source_Id>
37283

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Carboxyethylaminomethyl-4-Aminomethylbenzene"

> <Canonical_Smiles>
[NH4]Cc1ccc(CNCCC(=O)O)cc1

> <MMDid>
41931

> <Molecular_Formula>
C11H18N2O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.136828

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
   -0.7540   -2.1390    0.0000 C   0  0
   -0.7430   -1.3140    0.0000 C   0  0
   -1.2180   -1.9880    0.0000 C   0  0
    0.0420   -1.0590    0.0000 S   0  0
    0.0420   -0.2340    0.0000 C   0  0
   -0.7430    0.0210    0.0000 N   0  0
   -1.2280   -0.6470    0.0000 C   0  0
   -2.0520   -0.6470    0.0000 C   0  0
   -2.4650   -1.3610    0.0000 O   0  0
   -2.4650    0.0680    0.0000 O   0  0
    0.7100    0.2510    0.0000 C   0  0
    0.6230    1.0710    0.0000 N   0  0
   -0.1300    1.4070    0.0000 C   0  0
   -0.7980    0.9220    0.0000 O   0  0
   -0.2170    2.2270    0.0000 C   0  0
   -0.9700    2.5630    0.0000 C   0  0
   -1.0570    3.3830    0.0000 C   0  0
   -1.8100    3.7190    0.0000 C   0  0
   -2.4780    3.2340    0.0000 C   0  0
   -2.3920    2.4130    0.0000 C   0  0
   -1.6380    2.0780    0.0000 C   0  0
    1.4630   -0.0850    0.0000 C   0  0
    2.1310    0.4000    0.0000 O   0  0
    1.5490   -0.9050    0.0000 O   0  0
    2.3030   -1.2410    0.0000 C   0  0
    2.3890   -2.0610    0.0000 C   0  0
    1.7220   -2.5460    0.0000 N   0  0
    3.1430   -2.3970    0.0000 C   0  0
    3.8100   -1.9120    0.0000 O   0  0
    3.2290   -3.2180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 22  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <Source>
Internal

> <Source_Id>
37289

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Penicillin G Acyl-Serine"

> <Canonical_Smiles>
CC1(C)SC(NC1C(=O)O)C(NC(=O)Cc2ccccc2)C(=O)OCC(N)C(=O)O

> <MMDid>
41932

> <Molecular_Formula>
C19H25N3O7S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
439.141323

$$$$

  SciTegic01210911002D

 50 57  0  0  0  0            999 V2000
    4.4500    2.9940    0.0000 N   0  0
    3.7350    3.4070    0.0000 C   0  0
    3.7350    4.2320    0.0000 C   0  0
    3.0210    4.6440    0.0000 C   0  0
    2.3060    4.2320    0.0000 C   0  0
    1.5920    4.6440    0.0000 C   0  0
    1.5920    5.4700    0.0000 C   0  0
    0.8780    5.8820    0.0000 C   0  0
    0.1630    5.4700    0.0000 C   0  0
   -0.5510    5.8820    0.0000 N   0  0
    0.1630    4.6440    0.0000 C   0  0
    0.8780    4.2320    0.0000 C   0  0
    0.8780    3.4070    0.0000 N   0  0
    0.1630    2.9940    0.0000 C   0  0
    0.1630    2.1700    0.0000 C   0  0
   -0.5510    1.7570    0.0000 C   0  0
   -0.5510    0.9320    0.0000 C   0  0
   -1.2660    0.5200    0.0000 C   0  0
   -1.2660   -0.3060    0.0000 C   0  0
   -1.9800   -0.7180    0.0000 C   0  0
   -2.7340   -0.3820    0.0000 C   0  0
   -3.2860   -0.9960    0.0000 N   0  0
   -2.8740   -1.7100    0.0000 N   0  0
   -2.0670   -1.5380    0.0000 N   0  0
   -1.4540   -2.0900    0.0000 C   0  0
   -1.6250   -2.8980    0.0000 C   0  0
   -1.0120   -3.4500    0.0000 N   0  0
   -1.1840   -4.2560    0.0000 C   0  0
   -1.9680   -4.5110    0.0000 C   0  0
   -2.5810   -3.9590    0.0000 C   0  0
   -3.3660   -4.2140    0.0000 C   0  0
   -3.5370   -5.0210    0.0000 C   0  0
   -2.9240   -5.5730    0.0000 C   0  0
   -2.1400   -5.3180    0.0000 C   0  0
   -1.5260   -5.8700    0.0000 N   0  0
   -0.7420   -5.6160    0.0000 C   0  0
   -0.1290   -6.1680    0.0000 C   0  0
    0.6560   -5.9130    0.0000 C   0  0
    0.8270   -5.1060    0.0000 C   0  0
    0.2140   -4.5540    0.0000 C   0  0
   -0.5700   -4.8080    0.0000 C   0  0
    1.5920    2.9940    0.0000 C   0  0
    1.5920    2.1700    0.0000 C   0  0
    0.8780    1.7570    0.0000 C   0  0
    0.8780    0.9320    0.0000 C   0  0
    1.5920    0.5200    0.0000 C   0  0
    2.3060    0.9320    0.0000 C   0  0
    2.3060    1.7570    0.0000 C   0  0
    2.3060    3.4070    0.0000 C   0  0
    3.0210    2.9940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 50  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 49  2  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 42  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 41  2  0
 29 30  1  0
 29 34  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 41  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 42 43  1  0
 42 49  1  0
 43 44  1  0
 43 48  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 49 50  1  0
M  END
> <Source>
Internal

> <Source_Id>
37322

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium"

> <Canonical_Smiles>
Nc1ccc2c(c1)C(=N(CCCCCCc3cnnn3CCNc4c5CCCCc5nc6ccccc46)c7cc(N)ccc27)c8ccccc8

> <MMDid>
41933

> <Molecular_Formula>
C42H45N8

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
661.376717

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    2.7000   -1.6110    0.0000 O   0  0
    1.9460   -1.9470    0.0000 C   0  0
    1.2780   -1.4620    0.0000 C   0  0
    1.2780   -0.6370    0.0000 O   0  0
    0.4940   -0.3820    0.0000 C   0  0
    0.0090   -1.0490    0.0000 C   0  0
   -0.8160   -1.0490    0.0000 O   0  0
    0.4940   -1.7170    0.0000 C   0  0
    0.2390   -2.5010    0.0000 O   0  0
    0.2390    0.4030    0.0000 N   0  0
    0.7240    1.0700    0.0000 C   0  0
    0.2390    1.7380    0.0000 N   0  0
   -0.5460    1.4830    0.0000 C   0  0
   -1.2600    1.8950    0.0000 C   0  0
   -1.2600    2.7200    0.0000 O   0  0
   -1.9750    1.4830    0.0000 N   0  0
   -1.9750    0.6580    0.0000 C   0  0
   -1.2600    0.2450    0.0000 N   0  0
   -0.5460    0.6580    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 19  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
M  END
> <Source>
Internal

> <Source_Id>
37330

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Hydroxy-1,6-Dihydro Purine Nucleoside"

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3C(O)NC=Nc23

> <MMDid>
41934

> <Molecular_Formula>
C10H14N4O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.096421

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    1.2610   -1.7820    0.0000 C   0  0
    0.4770   -2.0370    0.0000 C   0  0
   -0.3080   -2.2920    0.0000 C   0  0
    0.7320   -2.8220    0.0000 C   0  0
    0.2220   -1.2520    0.0000 N   0  0
    0.7070   -0.5850    0.0000 N   0  0
    0.2220    0.0820    0.0000 C   0  0
    0.4770    0.8670    0.0000 C   0  0
    1.2840    1.0390    0.0000 C   0  0
    1.5380    1.8230    0.0000 C   0  0
    0.9860    2.4360    0.0000 C   0  0
    1.2410    3.2210    0.0000 Cl  0  0
    0.1800    2.2650    0.0000 C   0  0
   -0.0750    1.4800    0.0000 C   0  0
   -0.5630   -0.1720    0.0000 C   0  0
   -1.2770    0.2400    0.0000 C   0  0
   -1.2770    1.0650    0.0000 N   0  0
   -1.9920   -0.1720    0.0000 N   0  0
   -1.9920   -0.9970    0.0000 C   0  0
   -1.2770   -1.4100    0.0000 N   0  0
   -0.5630   -0.9970    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 21  1  0
  6  7  2  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 14  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 15 16  1  0
 15 21  2  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
M  END
> <Source>
Internal

> <Source_Id>
37336

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine"

> <Canonical_Smiles>
CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13

> <MMDid>
41935

> <Molecular_Formula>
C15H16ClN5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.10942271

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
   -0.0260    0.5460    0.0000 N   0  0
    0.3930   -0.1640    0.0000 C   0  0
    1.1840   -0.4010    0.0000 C   0  0
    0.9930    0.4020    0.0000 C   0  0
   -0.4300   -0.1090    0.0000 P   0  0
   -0.4850   -0.9330    0.0000 O   0  0
   -0.3750    0.7140    0.0000 O   0  0
   -1.2530   -0.0540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  4  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
M  END
> <Source>
Internal

> <Source_Id>
37358

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-Aminocyclopropylphosphonate"

> <Canonical_Smiles>
NC1(CC1)P(=O)(O)O

> <MMDid>
41936

> <Molecular_Formula>
C3H8NO3P

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
137.024181

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
    1.5480    0.3440    0.0000 C   0  0
    0.8340   -0.0690    0.0000 Se  0  0
    0.1190    0.3440    0.0000 C   0  0
   -0.5950   -0.0690    0.0000 C   0  0
   -0.5950   -0.8940    0.0000 O   0  0
   -1.3100    0.3440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <Source>
Internal

> <Source_Id>
37393

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"[Methylseleno]Acetate"

> <Canonical_Smiles>
C[Se]CC(=O)O

> <MMDid>
41937

> <Molecular_Formula>
C3H6O2Se

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
1

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
147.9592566

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   -2.5260   -1.1040    0.0000 N   0  0
   -2.6370   -0.2870    0.0000 C   0  0
   -3.4010    0.0260    0.0000 N   0  0
   -1.9850    0.2180    0.0000 N   0  0
   -1.2220   -0.0940    0.0000 C   0  0
   -0.5690    0.4110    0.0000 C   0  0
    0.1940    0.0990    0.0000 C   0  0
    0.8470    0.6040    0.0000 O   0  0
    1.6100    0.2910    0.0000 B   0  0
    1.8060   -0.5100    0.0000 O   0  0
    2.6290   -0.5710    0.0000 C   0  0
    2.9420    0.1920    0.0000 C   0  0
    2.3120    0.7250    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <Source>
Internal

> <Source_Id>
37412

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine"

> <Canonical_Smiles>
NC(=N)NCCCOB1OCCO1

> <MMDid>
41938

> <Molecular_Formula>
C6H14BN3O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.116454

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    2.1270   -0.5880    0.0000 N   0  0
    1.7140    0.1270    0.0000 C   0  0
    2.1270    0.8410    0.0000 N   0  0
    0.8890    0.1270    0.0000 C   0  0
    0.4040    0.7940    0.0000 S   0  0
   -0.3800    0.5390    0.0000 C   0  0
   -1.0950    0.9520    0.0000 C   0  0
   -1.8090    0.5390    0.0000 C   0  0
   -1.8090   -0.2860    0.0000 C   0  0
   -1.0950   -0.6980    0.0000 C   0  0
   -1.0950   -1.5230    0.0000 I   0  0
   -0.3800   -0.2860    0.0000 C   0  0
    0.4040   -0.5400    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 13  2  0
  5  6  1  0
  6  7  1  0
  6 12  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <Source>
Internal

> <Source_Id>
37418

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Iodobenzo[B]Thiophene-2-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1cc2c(I)cccc2s1

> <MMDid>
41939

> <Molecular_Formula>
C9H7IN2S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
301.937462

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
   -0.5830   -0.5830    0.0000 O   0  0
    0.5830    0.5830    0.0000 O   0  0
   -0.5830    0.5830    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
37420

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Perchlorate Ion"

> <Canonical_Smiles>
OCl(O)(O)O

> <MMDid>
41940

> <Molecular_Formula>
ClH5O4

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.98763771

$$$$

  SciTegic01210911002D

  5  9  0  0  0  0            999 V2000
   -0.2100    0.6290    0.0000 Cu  0  0
   -0.2100   -0.4070    0.0000 S   0  0
    0.5060   -0.4600    0.0000 Cu  0  0
    0.4260    0.2730    0.0000 Cu  0  0
   -0.5110   -0.0360    0.0000 Cu  0  0
  1  2  1  0
  1  4  1  0
  1  5  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  4  1  0
  3  5  1  0
  4  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
37428

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(Mu-4-Sulfido)-Tetra-Nuclear Copper Ion"

> <Canonical_Smiles>
[Cu]12[Cu]34[Cu]5[Cu]13S245

> <MMDid>
41941

> <Molecular_Formula>
Cu4S

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
4

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
283.6904754

$$$$

  SciTegic01210911002D

 11 12  0  0  0  0            999 V2000
    1.7520   -0.6000    0.0000 C   0  0
    1.0380   -0.1880    0.0000 N   0  0
    1.0380    0.6380    0.0000 C   0  0
    0.3230    1.0500    0.0000 N   0  0
   -0.3910    0.6380    0.0000 C   0  0
   -1.1760    0.8920    0.0000 N   0  0
   -1.6610    0.2250    0.0000 C   0  0
   -1.1760   -0.4420    0.0000 N   0  0
   -0.3910   -0.1880    0.0000 C   0  0
    0.3230   -0.6000    0.0000 C   0  0
    0.3230   -1.4250    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <Source>
Internal

> <Source_Id>
37439

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Amino-1-Methylpurine"

> <Canonical_Smiles>
CN1=C(N)c2[nH]cnc2N=C1

> <MMDid>
41942

> <Molecular_Formula>
C6H8N5

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
150.07797

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -0.2500   -0.9760    0.0000 O   0  0
   -0.3180   -0.1540    0.0000 C   0  0
    0.3600    0.3160    0.0000 C   0  0
    1.1060   -0.0360    0.0000 C   0  0
    1.1740   -0.8580    0.0000 O   0  0
    1.7840    0.4340    0.0000 C   0  0
    1.7160    1.2560    0.0000 O   0  0
    2.5300    0.0810    0.0000 O   0  0
   -1.0640    0.1990    0.0000 C   0  0
   -1.1320    1.0210    0.0000 O   0  0
   -1.7420   -0.2710    0.0000 C   0  0
   -1.6740   -1.0930    0.0000 O   0  0
   -2.4880    0.0810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
37476

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Deoxyglucarate"

> <Canonical_Smiles>
OC(CC(O)C(=O)O)C(O)C(=O)O

> <MMDid>
41943

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.6350   -1.8330    0.0000 N   0  0
   -0.0790   -1.4210    0.0000 C   0  0
   -0.0790   -0.5960    0.0000 C   0  0
    0.6350   -0.1830    0.0000 C   0  0
    0.6350    0.6420    0.0000 C   0  0
   -0.0790    1.0540    0.0000 C   0  0
   -0.0790    1.8790    0.0000 F   0  0
   -0.7940    0.6420    0.0000 C   0  0
   -0.7940   -0.1830    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  9  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
M  END
> <Source>
Internal

> <Source_Id>
37500

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Fluorobenzylamine"

> <Canonical_Smiles>
NCc1ccc(F)cc1

> <MMDid>
41944

> <Molecular_Formula>
C7H8FN

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
0

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
125.0640772

$$$$

  SciTegic01210911002D

 16 16  0  0  1  0            999 V2000
    1.9170   -0.9510    0.0000 C   0  0
    1.0970   -1.0400    0.0000 C   0  0
    0.2770   -1.1300    0.0000 C   0  0
    1.1860   -1.8600    0.0000 C   0  0
    1.0070   -0.2200    0.0000 C   0  0
    1.6180    0.3340    0.0000 O   0  0
    1.2800    1.0870    0.0000 N   0  0
    0.4600    0.9970    0.0000 C   0  0
   -0.0940    1.6080    0.0000 O   0  0
    0.2910    0.1900    0.0000 C   0  0
   -0.4610   -0.1490    0.0000 C   0  0
   -1.1300    0.3340    0.0000 C   0  0
   -1.0470    1.1540    0.0000 N   0  0
   -1.8830   -0.0050    0.0000 C   0  0
   -1.9660   -0.8260    0.0000 O   0  0
   -2.5520    0.4780    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <Source>
Internal

> <Source_Id>
37548

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(S)-ATPA"

> <Canonical_Smiles>
CC(C)(C)c1onc(O)c1CC(N)C(=O)O

> <MMDid>
41945

> <Molecular_Formula>
C10H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
228.111008

$$$$

  SciTegic01210911002D

  9  8  0  0  1  0            999 V2000
   -0.4210   -0.8740    0.0000 O   0  0
   -0.3260   -0.0550    0.0000 C   0  0
    0.4310    0.2730    0.0000 C   0  0
    1.0940   -0.2180    0.0000 C   0  0
    0.9990   -1.0380    0.0000 O   0  0
    1.8510    0.1090    0.0000 O   0  0
   -0.9880    0.4370    0.0000 C   0  0
   -0.8940    1.2570    0.0000 O   0  0
   -1.7460    0.1090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  7  8  1  0
  7  9  2  0
M  END
> <Source>
Internal

> <Source_Id>
37568

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malate Like Intermediate"

> <Canonical_Smiles>
OC(C=C(O)O)C(=O)O

> <MMDid>
41946

> <Molecular_Formula>
C4H6O5

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.021525

$$$$

  SciTegic01210911002D

  7  6  0  0  0  0            999 V2000
    0.4120   -0.7140    0.0000 N   0  0
    0.0000    0.0000    0.0000 Co  0  0
   -0.4120   -0.7140    0.0000 N   0  0
   -0.4120    0.7140    0.0000 N   0  0
    0.4120    0.7140    0.0000 N   0  0
    0.8250    0.0000    0.0000 N   0  0
   -0.8250    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
M  END
> <Source>
Internal

> <Source_Id>
37570

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Cobalt Hexammine Ion"

> <Canonical_Smiles>
N[Co](N)(N)(N)(N)N

> <MMDid>
41947

> <Molecular_Formula>
CoH12N6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
155.0455442

$$$$

  SciTegic01210911002D

 17 17  0  0  0  0            999 V2000
    1.6240   -1.6740    0.0000 C   0  0
    0.7980   -1.6740    0.0000 N   0  0
   -0.0260   -1.6740    0.0000 C   0  0
    0.7980   -2.4990    0.0000 C   0  0
    0.7980   -0.8490    0.0000 C   0  0
    1.5130   -0.4370    0.0000 C   0  0
    1.5130    0.3880    0.0000 C   0  0
    0.7980    0.8010    0.0000 C   0  0
    0.0840    0.3880    0.0000 C   0  0
    0.0840   -0.4370    0.0000 C   0  0
   -0.6300    0.8010    0.0000 C   0  0
   -1.0430    0.0860    0.0000 O   0  0
   -0.2180    1.5150    0.0000 O   0  0
   -1.3450    1.2130    0.0000 C   0  0
   -1.7570    0.4990    0.0000 F   0  0
   -0.9320    1.9280    0.0000 F   0  0
   -2.0590    1.6260    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <Source>
Internal

> <Source_Id>
37577

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene"

> <Canonical_Smiles>
CN(C)(C)c1cccc(c1)C(O)(O)C(F)(F)F

> <MMDid>
41948

> <Molecular_Formula>
C11H15F3NO2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
2

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
250.1054886

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    5.9260    1.4670    0.0000 C   0  0
    5.2120    1.8800    0.0000 C   0  0
    5.2120    2.7050    0.0000 N   0  0
    4.4980    1.4670    0.0000 N   0  0
    3.7830    1.8800    0.0000 C   0  0
    3.0690    1.4670    0.0000 C   0  0
    3.0690    0.6420    0.0000 C   0  0
    3.7830    0.2300    0.0000 C   0  0
    4.4980    0.6420    0.0000 C   0  0
    2.3540    0.2300    0.0000 O   0  0
    1.6400    0.6420    0.0000 C   0  0
    1.6400    1.4670    0.0000 C   0  0
    0.9250    1.8800    0.0000 C   0  0
    0.2110    1.4670    0.0000 C   0  0
   -0.5740    1.7220    0.0000 N   0  0
   -1.0590    1.0550    0.0000 C   0  0
   -1.8840    1.0550    0.0000 C   0  0
   -0.5740    0.3880    0.0000 N   0  0
   -0.8290   -0.3970    0.0000 C   0  0
   -1.6360   -0.5690    0.0000 C   0  0
   -2.1880    0.0440    0.0000 C   0  0
   -2.9950   -0.1270    0.0000 C   0  0
   -3.2500   -0.9120    0.0000 C   0  0
   -4.0570   -1.0830    0.0000 C   0  0
   -4.3120   -1.8680    0.0000 C   0  0
   -3.7600   -2.4810    0.0000 C   0  0
   -2.9530   -2.3090    0.0000 C   0  0
   -2.6980   -1.5250    0.0000 C   0  0
   -1.8910   -1.3530    0.0000 C   0  0
   -4.0140   -3.2660    0.0000 C   0  0
   -3.4620   -3.8790    0.0000 N   0  0
   -4.8220   -3.4370    0.0000 N   0  0
    0.2110    0.6420    0.0000 C   0  0
    0.9250    0.2300    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 11 34  2  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 33  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 33  1  0
 19 20  1  0
 20 21  1  0
 20 29  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 28  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 30  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 30 32  2  0
 33 34  1  0
M  END
> <Source>
Internal

> <Source_Id>
37590

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"ZK-806711"

> <Canonical_Smiles>
CC(=N)N1CCC(CC1)Oc2ccc3NC(=N(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2)C

> <MMDid>
41949

> <Molecular_Formula>
C27H31N6O

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
455.255934

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
   -0.9280   -0.5360    0.0000 C   0  0
   -0.5160    0.1790    0.0000 C   0  0
    0.3090    0.1790    0.0000 N   0  0
    1.1340    0.1790    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
M  END
> <Source>
Internal

> <Source_Id>
37608

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Ethyl Isocyanide"

> <Canonical_Smiles>
CCN#C

> <MMDid>
41950

> <Molecular_Formula>
C3H6N

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
56.050024

$$$$

  SciTegic01210911002D

 37 44  0  0  1  0            999 V2000
    3.1140    0.7360    0.0000 C   0  0
    2.3320    1.1700    0.0000 C   0  0
    1.7660    1.7980    0.0000 C   0  0
    2.3790    2.3290    0.0000 C   0  0
    1.0300    1.4710    0.0000 C   0  0
    0.3810    1.8600    0.0000 C   0  0
   -0.3290    1.5030    0.0000 C   0  0
   -1.0560    1.8960    0.0000 C   0  0
   -1.6530    1.3290    0.0000 C   0  0
   -2.4900    1.6280    0.0000 C   0  0
   -3.0980    1.0360    0.0000 O   0  0
   -2.7980    2.4240    0.0000 O   0  0
   -1.2600    0.6120    0.0000 C   0  0
   -0.4130    0.6880    0.0000 N   0  0
    0.2570    0.0260    0.0000 Fe  0  0
    1.0300    0.7000    0.0000 N   0  0
    2.0320    0.8280    0.0000 C   0  0
    2.1160    0.0070    0.0000 C   0  0
    1.4470   -0.4760    0.0000 C   0  0
    1.5310   -1.2970    0.0000 C   0  0
    1.8640   -1.2160    0.0000 C   0  0
    1.6310   -2.1210    0.0000 C   0  0
    1.0920   -1.2770    0.0000 C   0  0
    0.6940   -0.1380    0.0000 N   0  0
    0.4850   -1.8020    0.0000 C   0  0
   -0.2480   -1.5500    0.0000 C   0  0
   -0.4100   -0.7340    0.0000 N   0  0
   -1.2320   -0.7230    0.0000 C   0  0
   -1.6100   -0.0670    0.0000 C   0  0
   -1.5790   -1.5000    0.0000 C   0  0
   -0.9570   -1.9820    0.0000 C   0  0
   -0.5860   -2.7130    0.0000 C   0  0
   -2.1380   -2.2070    0.0000 C   0  0
   -1.8350   -3.0210    0.0000 O   0  0
   -2.8820   -1.8040    0.0000 O   0  0
    2.5900   -0.1450    0.0000 C   0  0
   -1.2000    2.7270    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 17  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5 16  1  0
  6  7  2  0
  7  8  1  0
  7 14  1  0
  8  9  2  0
  8 37  1  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 10 12  2  0
 13 14  2  0
 13 29  1  0
 14 15  1  0
 15 16  1  0
 15 24  1  0
 15 27  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 20 36  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 33  1  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
M  END
> <Source>
Internal

> <Source_Id>
37612

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin"

> <Canonical_Smiles>
CC1=C(C(=O)O)C2=CC3=N4C(=Cc5c(C)c(C)c6C=C7C(=C(C)C8=N7[Fe]4(N2C1=C8)n56)C)C(=C3C(=O)O)C

> <MMDid>
41951

> <Molecular_Formula>
C28H24FeN4O4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
534.1193708

$$$$

  SciTegic01210911002D

 45 52  0  0  1  0            999 V2000
    3.0550    1.6350    0.0000 C   0  0
    2.5280    1.0390    0.0000 C   0  0
    2.8730    0.2590    0.0000 O   0  0
    1.8170    1.5340    0.0000 C   0  0
    1.2740    2.1660    0.0000 C   0  0
    1.8210    2.7450    0.0000 C   0  0
    0.4990    1.8670    0.0000 C   0  0
   -0.1710    2.2940    0.0000 C   0  0
   -0.8800    1.9670    0.0000 C   0  0
   -1.6080    2.3940    0.0000 C   0  0
   -2.2050    1.8360    0.0000 C   0  0
   -3.0340    2.0540    0.0000 C   0  0
   -1.8290    1.0820    0.0000 C   0  0
   -0.9820    1.1500    0.0000 N   0  0
   -0.2590    0.4250    0.0000 Fe  0  0
   -0.9640   -0.3040    0.0000 N   0  0
   -1.7850   -0.3060    0.0000 C   0  0
   -2.1790    0.3840    0.0000 C   0  0
   -2.0770   -1.1210    0.0000 C   0  0
   -1.4040   -1.6150    0.0000 C   0  0
   -0.8260   -2.2840    0.0000 C   0  0
   -1.3600   -2.9090    0.0000 C   0  0
   -1.1170   -3.6950    0.0000 C   0  0
   -0.3190   -3.8980    0.0000 O   0  0
   -1.7110   -4.2660    0.0000 O   0  0
   -0.7960   -1.1360    0.0000 C   0  0
   -0.1170   -1.4200    0.0000 C   0  0
    0.1390   -0.4640    0.0000 C   0  0
    0.3470   -0.1640    0.0000 N   0  0
    1.4590    0.5270    0.0000 C   0  0
    1.6380    0.1740    0.0000 C   0  0
    1.3750    0.9220    0.0000 C   0  0
    0.4990    1.0780    0.0000 N   0  0
    1.5580   -0.2920    0.0000 C   0  0
    0.8980   -0.7880    0.0000 C   0  0
    0.9980   -1.6070    0.0000 C   0  0
    1.8480   -1.6100    0.0000 C   0  0
    2.0560   -2.3870    0.0000 C   0  0
    1.5420   -3.0240    0.0000 O   0  0
    2.8760   -2.3920    0.0000 O   0  0
    2.3170   -0.6160    0.0000 C   0  0
   -2.5410   -1.8540    0.0000 C   0  0
   -1.7160    3.2490    0.0000 C   0  0
   -2.4750    3.6000    0.0000 O   0  0
   -1.0620    3.7710    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 32  2  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7 33  1  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 10 43  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 29  1  0
 15 33  1  0
 16 17  1  0
 16 26  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 42  1  0
 20 21  1  0
 20 26  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 35  1  0
 29 30  1  0
 30 31  2  0
 30 34  1  0
 31 32  1  0
 32 33  1  0
 34 35  2  0
 34 41  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 43 44  1  0
 43 45  2  0
M  END
> <Source>
Internal

> <Source_Id>
37622

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Diacetyldeuteroheme"

> <Canonical_Smiles>
CC(=O)c1c(C)c2C=C3C(=C(C)C4=N3[Fe]56N7C(=C4)C(=C(CCC(=O)O)C7=CC8=N5C(=Cc1n26)C(=C8CCC(=O)O)C)C)C(=C)O

> <MMDid>
41952

> <Molecular_Formula>
C34H32FeN4O6

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
646.1718008

$$$$

  SciTegic01210911002D

 11 10  0  0  1  0            999 V2000
   -0.7140   -1.0120    0.0000 C   0  0
   -0.7140   -0.1880    0.0000 C   0  0
    0.0000    0.2250    0.0000 C   0  0
    0.7140   -0.1880    0.0000 C   0  0
    0.7140   -1.0120    0.0000 N   0  0
    1.4290    0.2250    0.0000 C   0  0
    1.4290    1.0500    0.0000 O   0  0
    2.1430   -0.1880    0.0000 O   0  0
   -1.4290    0.2250    0.0000 C   0  0
   -1.4290    1.0500    0.0000 O   0  0
   -2.1430   -0.1880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  9  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 11  2  0
M  END
> <Source>
Internal

> <Source_Id>
37627

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2s,4r-4-Methylglutamate"

> <Canonical_Smiles>
CC(CC(N)C(=O)O)C(=O)O

> <MMDid>
41953

> <Molecular_Formula>
C6H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.068809

$$$$

  SciTegic01210911002D

 32 31  0  0  1  0            999 V2000
   10.0520   -0.1110    0.0000 C   0  0
    9.3200   -0.4910    0.0000 C   0  0
    8.6250   -0.0480    0.0000 C   0  0
    7.8930   -0.4280    0.0000 C   0  0
    7.1970    0.0160    0.0000 C   0  0
    6.4650   -0.3640    0.0000 C   0  0
    5.7700    0.0790    0.0000 C   0  0
    5.0380   -0.3010    0.0000 C   0  0
    4.3420    0.1430    0.0000 C   0  0
    3.6100   -0.2380    0.0000 C   0  0
    2.9150    0.2060    0.0000 C   0  0
    2.1820   -0.1740    0.0000 C   0  0
    1.4870    0.2690    0.0000 C   0  0
    0.7550   -0.1110    0.0000 C   0  0
    0.0600    0.3330    0.0000 C   0  0
   -0.6730   -0.0480    0.0000 C   0  0
   -0.7090   -0.8720    0.0000 O   0  0
   -1.3680    0.3960    0.0000 O   0  0
   -2.1000    0.0160    0.0000 C   0  0
   -2.7960    0.4600    0.0000 C   0  0
   -2.7590    1.2840    0.0000 O   0  0
   -3.5280    0.0790    0.0000 C   0  0
   -4.2230    0.5230    0.0000 O   0  0
   -4.9550    0.1430    0.0000 P   0  0
   -4.5750   -0.5890    0.0000 O   0  0
   -5.3360    0.8750    0.0000 O   0  0
   -5.6870   -0.2380    0.0000 O   0  0
   -6.3830    0.2060    0.0000 C   0  0
   -7.1150   -0.1740    0.0000 C   0  0
   -7.1510   -0.9980    0.0000 O   0  0
   -7.8100    0.2690    0.0000 C   0  0
   -8.5420   -0.1110    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
M  END
> <Source>
Internal

> <Source_Id>
37637

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lysophosphatidylglycerol"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO

> <MMDid>
41954

> <Molecular_Formula>
C22H45O9P

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.280122

$$$$

  SciTegic01210911002D

 49 56  0  0  1  0            999 V2000
    2.8320    0.4440    0.0000 C   0  0
    2.1210    0.9240    0.0000 C   0  0
    1.5820    1.5730    0.0000 C   0  0
    2.2100    2.0420    0.0000 C   0  0
    1.6570    2.6490    0.0000 C   0  0
    2.1540    3.2900    0.0000 C   0  0
    2.9700    3.2260    0.0000 O   0  0
    1.7500    4.0030    0.0000 O   0  0
    0.8020    1.2710    0.0000 C   0  0
    0.1570    1.6920    0.0000 C   0  0
   -0.5480    1.3610    0.0000 C   0  0
   -0.6640    0.5210    0.0000 N   0  0
   -1.5060    0.4870    0.0000 C   0  0
   -1.8900   -0.2110    0.0000 C   0  0
   -1.5400   -0.8950    0.0000 C   0  0
   -0.7140   -0.9340    0.0000 N   0  0
   -0.5940   -1.7550    0.0000 C   0  0
    0.0680   -2.0640    0.0000 C   0  0
    0.7080   -1.6150    0.0000 C   0  0
    0.6310   -0.7710    0.0000 N   0  0
    1.7130   -0.8900    0.0000 C   0  0
    1.9810   -0.2210    0.0000 C   0  0
    1.6630    0.3370    0.0000 C   0  0
    0.8020    0.4800    0.0000 N   0  0
    0.0300   -0.1810    0.0000 Fe  0  0
    1.4120   -0.5400    0.0000 C   0  0
    2.3680   -0.7370    0.0000 O   0  0
    1.4380   -1.7090    0.0000 C   0  0
    2.2140   -1.7680    0.0000 C   0  0
    0.9900   -2.4960    0.0000 C   0  0
    1.6940   -2.9150    0.0000 C   0  0
    2.4630   -2.6450    0.0000 O   0  0
    1.5250   -3.7180    0.0000 O   0  0
   -1.2290   -2.2110    0.0000 C   0  0
   -0.8240   -2.9720    0.0000 O   0  0
   -1.8870   -1.7070    0.0000 C   0  0
   -1.9110   -2.5420    0.0000 C   0  0
   -2.6990   -2.0190    0.0000 C   0  0
   -2.7270   -2.8760    0.0000 C   0  0
   -2.2430   -3.5720    0.0000 O   0  0
   -3.4970   -3.1360    0.0000 O   0  0
   -1.8490    1.2340    0.0000 C   0  0
   -2.6300    1.5440    0.0000 C   0  0
   -1.2380    1.7830    0.0000 C   0  0
   -1.3180    2.6330    0.0000 C   0  0
   -2.0390    3.0680    0.0000 C   0  0
   -2.1120    3.9010    0.0000 C   0  0
   -1.4230    4.3620    0.0000 O   0  0
   -2.8520    4.2750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 23  2  0
  3  4  1  0
  3  9  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 24  1  0
 10 11  2  0
 11 12  1  0
 11 44  1  0
 12 13  1  0
 12 25  1  0
 13 14  2  0
 13 42  1  0
 14 15  1  0
 15 16  2  0
 15 36  1  0
 16 17  1  0
 16 25  1  0
 17 18  2  0
 17 34  1  0
 18 19  1  0
 19 20  2  0
 19 28  1  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
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 39 40  1  0
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 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
M  END
> <Source>
Internal

> <Source_Id>
37661

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heme D"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(=O)C(C)(CC(=O)O)C6=N5[Fe]7(N2C1=CC8=N7C(=C6)C(=O)C8(C)CC(=O)O)n34

> <MMDid>
41955

> <Molecular_Formula>
C34H32FeN4O10

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
710.1514608

$$$$

  SciTegic01210911002D

 30 36  0  0  0  0            999 V2000
   -2.4200   -1.3310    0.0000 C   0  0
   -2.4250   -0.5090    0.0000 C   0  0
   -1.7200   -0.1180    0.0000 C   0  0
   -0.9820   -0.5110    0.0000 N   0  0
   -0.9820   -1.3240    0.0000 C   0  0
   -1.7050   -1.7420    0.0000 C   0  0
   -0.1910   -1.5870    0.0000 C   0  0
    0.1470   -2.3480    0.0000 C   0  0
    0.9650   -2.4380    0.0000 C   0  0
    1.4550   -1.7750    0.0000 C   0  0
    1.1160   -1.0400    0.0000 C   0  0
    0.2950   -0.9300    0.0000 N   0  0
   -0.1610   -0.2000    0.0000 Os  0  0
    0.2240    0.5800    0.0000 N   0  0
    1.0890    0.3720    0.0000 C   0  0
    1.4930    0.9300    0.0000 C   0  0
    0.9720    1.7150    0.0000 N   0  0
    0.2680    1.4810    0.0000 C   0  0
    0.6740    0.0740    0.0000 N   0  0
    1.4810   -0.2950    0.0000 C   0  0
    2.1930    0.1210    0.0000 C   0  0
    2.2030    0.9350    0.0000 C   0  0
    1.5020    1.3960    0.0000 C   0  0
    0.6830    0.9080    0.0000 C   0  0
   -0.2220    1.1310    0.0000 C   0  0
   -0.5440    1.9290    0.0000 C   0  0
   -1.3530    2.0340    0.0000 C   0  0
   -1.8530    1.3910    0.0000 C   0  0
   -1.5270    0.6430    0.0000 C   0  0
   -0.6760    0.5060    0.0000 N   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4 13  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 13 30  1  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
M  END
> <Source>
Internal

> <Source_Id>
37677

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lambda-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii)"

> <Canonical_Smiles>
C1=CC2=N(C=C1)[Os]3(N4=C(C=CC=C4)C5=N3C=CC=C5)(N6=C2C=CC=C6)n7ccnc7

> <MMDid>
41956

> <Molecular_Formula>
C23H19N6Os

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
1

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
571.128598

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    0.5980   -2.3910    0.0000 C   0  0
    0.3430   -1.6060    0.0000 N   0  0
    0.8280   -0.9390    0.0000 C   0  0
    0.3430   -0.2710    0.0000 N   0  0
    0.5980    0.5140    0.0000 C   0  0
    1.3830    0.7680    0.0000 O   0  0
    1.3830    1.5930    0.0000 C   0  0
    2.0500    2.0780    0.0000 C   0  0
    2.8040    1.7430    0.0000 O   0  0
    0.5980    1.8480    0.0000 C   0  0
    0.3430    2.6330    0.0000 O   0  0
    0.1130    1.1810    0.0000 C   0  0
   -0.7120    1.1810    0.0000 O   0  0
   -0.4410   -0.5260    0.0000 C   0  0
   -1.1560   -0.1140    0.0000 N   0  0
   -1.8700   -0.5260    0.0000 C   0  0
   -2.5850   -0.1140    0.0000 N   0  0
   -1.8700   -1.3510    0.0000 N   0  0
   -1.1560   -1.7640    0.0000 C   0  0
   -1.1560   -2.5890    0.0000 O   0  0
   -0.4410   -1.3510    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 21  1  0
  3  4  1  0
  4  5  1  0
  4 14  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 14 15  1  0
 14 21  2  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <Source>
Internal

> <Source_Id>
37678

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"7-Methylguanosine"

> <Canonical_Smiles>
CN1=CN(C2OC(CO)C(O)C2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
41957

> <Molecular_Formula>
C11H16N5O5

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.115145

$$$$

  SciTegic01210911002D

  6  5  0  0  0  0            999 V2000
   -0.9530   -0.4120    0.0000 O   0  0
   -0.2380    0.0000    0.0000 P   0  0
   -0.6510    0.7140    0.0000 O   0  0
    0.1740   -0.7140    0.0000 O   0  0
    0.4760    0.4120    0.0000 C   0  0
    1.1910    0.0000    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
M  END
> <Source>
Internal

> <Source_Id>
37682

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mercaptomethyl Phosphonate"

> <Canonical_Smiles>
OP(=O)(O)CS

> <MMDid>
41958

> <Molecular_Formula>
CH5O3PS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.969703

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    1.1540   -2.4600    0.0000 O   0  0
    0.3600   -2.2350    0.0000 C   0  0
    0.4850   -1.4190    0.0000 C   0  0
    0.9710   -0.7520    0.0000 O   0  0
    0.4850   -0.0840    0.0000 C   0  0
   -0.2940   -0.3390    0.0000 C   0  0
   -1.0660   -0.0840    0.0000 O   0  0
   -1.5830   -0.7520    0.0000 V   0  0
   -2.0040    0.0060    0.0000 O   0  0
   -1.9750   -1.5240    0.0000 O   0  0
   -2.4530   -0.7710    0.0000 O   0  0
   -1.0640   -1.4180    0.0000 O   0  0
   -0.2940   -1.1620    0.0000 C   0  0
    0.6840    0.7120    0.0000 N   0  0
    1.5050    0.7850    0.0000 C   0  0
    1.8500    1.5340    0.0000 C   0  0
    1.3740    2.2080    0.0000 C   0  0
    1.7180    2.9570    0.0000 O   0  0
    0.5520    2.1320    0.0000 N   0  0
    0.2070    1.3830    0.0000 C   0  0
   -0.6120    1.2840    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 13  1  0
  4  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  6 13  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
 12 13  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
Internal

> <Source_Id>
37693

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Uridine-2',3'-Vanadate"

> <Canonical_Smiles>
OCC1OC(C2O[V](O)(O)(O)OC12)N3C=CC(=O)NC3=O

> <MMDid>
41959

> <Molecular_Formula>
C9H13N2O9V

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
343.0092708

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
    0.4120   -0.8930    0.0000 C   0  0
    0.0000   -0.1790    0.0000 N   0  0
   -0.7140   -0.5910    0.0000 C   0  0
   -1.4290   -0.1790    0.0000 O   0  0
    0.7140    0.2340    0.0000 C   0  0
    1.4290   -0.1790    0.0000 O   0  0
   -0.4120    0.5360    0.0000 C   0  0
    0.0000    1.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  2  7  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
M  END
> <Source>
Internal

> <Source_Id>
37733

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tris-Hydroxymethyl-Methyl-Ammonium"

> <Canonical_Smiles>
CN(CO)(CO)CO

> <MMDid>
41960

> <Molecular_Formula>
C4H12NO3

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
122.081719

$$$$

  SciTegic01210911002D

 11 11  0  0  1  0            999 V2000
    0.1300   -1.5750    0.0000 O   0  0
    0.1300   -0.7500    0.0000 C   0  0
    0.8440   -0.3380    0.0000 C   0  0
    1.5590   -0.7500    0.0000 O   0  0
    0.8440    0.4880    0.0000 O   0  0
    0.1300    0.9000    0.0000 C   0  0
    0.1300    1.7250    0.0000 F   0  0
   -0.5850    0.4880    0.0000 C   0  0
   -1.2990    0.9000    0.0000 O   0  0
   -0.5850   -0.3380    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
M  END
> <Source>
Internal

> <Source_Id>
37743

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate"

> <Canonical_Smiles>
OC1OC(F)C(O)C(O)C1O

> <MMDid>
41961

> <Molecular_Formula>
C5H9FO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
5

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.0434032

$$$$

  SciTegic01210911002D

 25 27  0  0  1  0            999 V2000
    0.0160   -2.7660    0.0000 C   0  0
   -0.2390   -1.9820    0.0000 N   0  0
    0.2460   -1.3140    0.0000 C   0  0
   -0.2390   -0.6470    0.0000 N   0  0
    0.0160    0.1380    0.0000 C   0  0
    0.8010    0.3930    0.0000 O   0  0
    0.8010    1.2180    0.0000 C   0  0
    1.4680    1.7020    0.0000 C   0  0
    2.2220    1.3670    0.0000 O   0  0
    2.8890    1.8520    0.0000 P   0  0
    2.4040    2.5190    0.0000 O   0  0
    3.3740    1.1840    0.0000 O   0  0
    3.5570    2.3370    0.0000 O   0  0
    0.0160    1.4720    0.0000 C   0  0
   -0.2390    2.2570    0.0000 O   0  0
   -0.4690    0.8050    0.0000 C   0  0
   -1.2940    0.8050    0.0000 O   0  0
   -1.0230   -0.9020    0.0000 C   0  0
   -1.7380   -0.4890    0.0000 N   0  0
   -2.4520   -0.9020    0.0000 C   0  0
   -3.1670   -0.4890    0.0000 N   0  0
   -2.4520   -1.7270    0.0000 N   0  0
   -1.7380   -2.1390    0.0000 C   0  0
   -1.7380   -2.9640    0.0000 O   0  0
   -1.0230   -1.7270    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 25  1  0
  3  4  1  0
  4  5  1  0
  4 18  1  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 18 19  1  0
 18 25  2  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
37747

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N7-Methyl-Guanosine-5'-Monophosphate"

> <Canonical_Smiles>
CN1=CN(C2OC(COP(=O)(O)O)C(O)C2O)C3=C1C(=O)NC(=N3)N

> <MMDid>
41962

> <Molecular_Formula>
C11H17N5O8P

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.081477

$$$$

  SciTegic01210911002D

 92102  0  0  1  0            999 V2000
    3.6020   -0.4120    0.0000 C   0  0
    3.9720    0.3360    0.0000 C   0  0
    3.5570    1.0560    0.0000 C   0  0
    2.7320    1.1650    0.0000 N   0  0
    2.0030    1.5470    0.0000 C   0  0
    2.2390    2.3330    0.0000 O   0  0
    1.2460    1.2530    0.0000 C   0  0
    0.6340    1.8490    0.0000 C   0  0
   -0.1050    1.4780    0.0000 C   0  0
    0.4690    0.9070    0.0000 C   0  0
   -0.5730    2.1290    0.0000 C   0  0
   -0.1750    2.9150    0.0000 C   0  0
   -0.4420    3.7850    0.0000 C   0  0
   -1.2380    4.1850    0.0000 N   0  0
   -0.4200    4.6280    0.0000 O   0  0
   -1.4290    1.8160    0.0000 C   0  0
   -1.4290    1.1080    0.0000 N   0  0
   -0.5700    0.8880    0.0000 C   0  0
   -0.3400    0.2180    0.0000 C   0  0
    0.2200   -0.5130    0.0000 C   0  0
   -0.7850   -0.1570    0.0000 C   0  0
   -1.6560   -0.1660    0.0000 N   0  0
   -1.7570   -0.9330    0.0000 C   0  0
   -2.5530   -1.2000    0.0000 C   0  0
   -3.1590   -0.7080    0.0000 C   0  0
   -3.0750    0.1070    0.0000 N   0  0
   -3.8910    0.3860    0.0000 C   0  0
   -4.0520    1.1980    0.0000 C   0  0
   -4.5610    1.9360    0.0000 C   0  0
   -3.4950    1.7150    0.0000 C   0  0
   -2.7090    1.4690    0.0000 N   0  0
   -2.2760    2.0820    0.0000 C   0  0
   -1.6630    2.3700    0.0000 C   0  0
   -2.7610    2.8240    0.0000 C   0  0
   -3.0720    3.6290    0.0000 C   0  0
   -2.3160    3.5660    0.0000 C   0  0
   -1.7430    3.0650    0.0000 C   0  0
   -1.0440    3.3620    0.0000 N   0  0
   -1.0430    2.6420    0.0000 O   0  0
   -3.5270    2.5650    0.0000 C   0  0
   -4.1250    3.1750    0.0000 C   0  0
   -4.0250    4.0080    0.0000 C   0  0
   -4.6510    4.5280    0.0000 C   0  0
   -5.4000    4.1920    0.0000 N   0  0
   -4.4970    5.3330    0.0000 O   0  0
   -2.2310    0.5830    0.0000 Co  0  0
   -2.1210    1.2910    0.0000 C   0  0
   -4.4070   -0.2880    0.0000 C   0  0
   -4.9930   -0.9120    0.0000 C   0  0
   -5.2290   -0.0750    0.0000 C   0  0
   -5.7910    0.5220    0.0000 C   0  0
   -5.2200    1.0970    0.0000 N   0  0
   -6.5840    0.7220    0.0000 O   0  0
   -3.9160   -0.9460    0.0000 C   0  0
   -4.0850   -1.7270    0.0000 C   0  0
   -4.8610   -2.0010    0.0000 C   0  0
   -5.0890   -2.7860    0.0000 C   0  0
   -4.4790   -3.3380    0.0000 N   0  0
   -5.8840   -2.9970    0.0000 O   0  0
   -0.9120   -1.2850    0.0000 C   0  0
   -0.0890   -1.5440    0.0000 C   0  0
   -1.0860   -2.0670    0.0000 C   0  0
   -0.3830   -0.6330    0.0000 C   0  0
    0.2580    0.1150    0.0000 C   0  0
    1.0380   -0.1100    0.0000 C   0  0
    1.8240    0.0940    0.0000 C   0  0
    2.6380    0.1400    0.0000 N   0  0
    2.0870   -0.7040    0.0000 O   0  0
    4.7780    0.5680    0.0000 O   0  0
    5.4230    0.0180    0.0000 P   0  0
    6.0160    0.5960    0.0000 O   0  0
    4.8330   -0.5600    0.0000 O   0  0
    5.9550   -0.6430    0.0000 O   0  0
    5.7130   -1.4510    0.0000 C   0  0
    4.9490   -1.7720    0.0000 C   0  0
    4.1520   -1.5630    0.0000 O   0  0
    5.0050   -2.5900    0.0000 C   0  0
    5.8040   -2.7880    0.0000 O   0  0
    6.2410   -2.0880    0.0000 C   0  0
    7.0620   -2.0320    0.0000 C   0  0
    7.5030   -2.7280    0.0000 O   0  0
    4.3350   -3.0670    0.0000 N   0  0
    3.5400   -2.8510    0.0000 C   0  0
    3.0890   -3.5430    0.0000 N   0  0
    3.6080   -4.1850    0.0000 C   0  0
    3.4770   -4.9990    0.0000 C   0  0
    4.1180   -5.5190    0.0000 C   0  0
    3.9860   -6.3330    0.0000 C   0  0
    4.8880   -5.2250    0.0000 C   0  0
    5.5290   -5.7460    0.0000 C   0  0
    5.0190   -4.4110    0.0000 C   0  0
    4.3780   -3.8900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 69  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 18  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 32  1  0
 17 18  1  0
 17 46  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
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 22 23  1  0
 22 46  1  0
 23 24  2  0
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 24 25  1  0
 25 26  2  0
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 40 41  1  0
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 43 44  1  0
 43 45  2  0
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 50 51  1  0
 51 52  1  0
 51 53  2  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 69 70  1  0
 70 71  1  0
 70 72  2  0
 70 73  1  0
 73 74  1  0
 74 75  1  0
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 75 76  1  0
 75 77  1  0
 77 78  1  0
 77 82  1  0
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 79 80  1  0
 80 81  1  0
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 83 84  2  0
 84 85  1  0
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 85 92  2  0
 86 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  2  0
 91 92  1  0
M  END
> <Source>
Internal

> <Source_Id>
37761

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Co-Methylcobalamin"

> <Canonical_Smiles>
CC(CNC(=O)CCC1(C)C(CC(=O)N)C2=N3C1=C(C)C4=N5C(=CC6=N7C(=C(C)C8=N(C2(C)C(C)(CC(=O)N)C8CCC(=O)N)[Co]357C)C(C)(CC(=O)N)C6CCC(=O)N)C(C)(C)C4CCC(=O)N)OP(=O)(O)OC9C(O)C(OC9CO)n%10cnc%11cc(C)c(C)cc%10%11

> <MMDid>
41963

> <Molecular_Formula>
C63H91CoN13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
1

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1343.5878092

$$$$

  SciTegic01210911002D

 34 33  0  0  1  0            999 V2000
   11.0530    0.2430    0.0000 C   0  0
   10.3390   -0.1700    0.0000 C   0  0
    9.6240    0.2430    0.0000 C   0  0
    8.9100   -0.1700    0.0000 C   0  0
    8.1950    0.2430    0.0000 C   0  0
    7.4810   -0.1700    0.0000 C   0  0
    6.7660    0.2430    0.0000 C   0  0
    6.0520   -0.1700    0.0000 C   0  0
    5.3380    0.2430    0.0000 C   0  0
    4.6230   -0.1700    0.0000 C   0  0
    3.9090    0.2430    0.0000 C   0  0
    3.1940   -0.1700    0.0000 C   0  0
    2.4800    0.2430    0.0000 C   0  0
    1.7650   -0.1700    0.0000 C   0  0
    1.0510    0.2430    0.0000 C   0  0
    0.3360   -0.1700    0.0000 C   0  0
   -0.3780    0.2430    0.0000 C   0  0
   -1.0930   -0.1700    0.0000 C   0  0
   -1.8070    0.2430    0.0000 O   0  0
   -2.5220   -0.1700    0.0000 C   0  0
   -3.2360    0.2430    0.0000 C   0  0
   -3.2360    1.0680    0.0000 O   0  0
   -3.9510   -0.1700    0.0000 C   0  0
   -4.6650    0.2430    0.0000 O   0  0
   -5.3800   -0.1700    0.0000 P   0  0
   -4.9670   -0.8840    0.0000 O   0  0
   -5.7920    0.5450    0.0000 O   0  0
   -6.0940   -0.5820    0.0000 O   0  0
   -6.8080   -0.1700    0.0000 C   0  0
   -7.5230   -0.5820    0.0000 C   0  0
   -8.2370   -0.1700    0.0000 N   0  0
   -8.6500   -0.8840    0.0000 C   0  0
   -7.8250    0.5450    0.0000 C   0  0
   -8.9520    0.2430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <Source>
Internal

> <Source_Id>
37778

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Lpc-Ether"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN(C)(C)C

> <MMDid>
41964

> <Molecular_Formula>
C26H57NO6P

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.392351

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
   -1.2500   -0.9280    0.0000 N   0  0
   -1.2500   -0.1030    0.0000 C   0  0
   -1.9650    0.3090    0.0000 N   0  0
   -0.5360    0.3090    0.0000 N   0  0
    0.1790   -0.1030    0.0000 C   0  0
    0.8930    0.3090    0.0000 C   0  0
    1.6080   -0.1030    0.0000 C   0  0
    2.3220    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <Source>
Internal

> <Source_Id>
37781

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Guanidine-3-Propanol"

> <Canonical_Smiles>
NC(=N)NCCCO

> <MMDid>
41965

> <Molecular_Formula>
C4H11N3O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
117.090212

$$$$

  SciTegic01210911002D

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.8250    0.0000    0.0000 Hg  0  0
  1  2  1  0
M  END
> <Source>
Internal

> <Source_Id>
37813

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Methyl Mercury Ion"

> <Canonical_Smiles>
C[Hg]

> <MMDid>
41966

> <Molecular_Formula>
CH3Hg

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
1

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.98929

$$$$

  SciTegic01210911002D

 54 53  0  0  1  0            999 V2000
   14.0020   -0.7340    0.0000 C   0  0
   13.2820   -1.1360    0.0000 C   0  0
   12.5730   -0.7130    0.0000 C   0  0
   11.8530   -1.1150    0.0000 C   0  0
   11.1450   -0.6920    0.0000 C   0  0
   10.4240   -1.0940    0.0000 C   0  0
    9.7160   -0.6710    0.0000 C   0  0
    8.9950   -1.0730    0.0000 C   0  0
    8.2870   -0.6500    0.0000 C   0  0
    7.5670   -1.0520    0.0000 C   0  0
    6.8580   -0.6290    0.0000 C   0  0
    6.1380   -1.0300    0.0000 C   0  0
    5.4300   -0.6080    0.0000 C   0  0
    4.7090   -1.0090    0.0000 C   0  0
    4.0010   -0.5860    0.0000 C   0  0
    3.2800   -0.9880    0.0000 C   0  0
    2.5720   -0.5650    0.0000 C   0  0
    1.8520   -0.9670    0.0000 C   0  0
    1.8390   -1.7920    0.0000 O   0  0
    1.1430   -0.5440    0.0000 O   0  0
    0.4230   -0.9460    0.0000 C   0  0
   -0.2860   -0.5230    0.0000 C   0  0
   -0.2730    0.3020    0.0000 C   0  0
   -0.9820    0.7250    0.0000 O   0  0
   -0.9700    1.5500    0.0000 P   0  0
   -1.7940    1.5620    0.0000 O   0  0
   -0.1450    1.5380    0.0000 O   0  0
   -0.9570    2.3750    0.0000 O   0  0
   -0.2370    2.7770    0.0000 C   0  0
   -0.2250    3.6020    0.0000 C   0  0
    0.4960    4.0040    0.0000 N   0  0
    0.0940    4.7240    0.0000 C   0  0
    0.8980    3.2830    0.0000 C   0  0
    1.2160    4.4050    0.0000 C   0  0
   -1.0060   -0.9250    0.0000 O   0  0
   -1.7140   -0.5020    0.0000 C   0  0
   -1.7020    0.3230    0.0000 O   0  0
   -2.4350   -0.9040    0.0000 C   0  0
   -3.1430   -0.4810    0.0000 C   0  0
   -3.8640   -0.8820    0.0000 C   0  0
   -4.5720   -0.4600    0.0000 C   0  0
   -5.2920   -0.8610    0.0000 C   0  0
   -6.0010   -0.4380    0.0000 C   0  0
   -6.7210   -0.8400    0.0000 C   0  0
   -7.4300   -0.4170    0.0000 C   0  0
   -8.1500   -0.8190    0.0000 C   0  0
   -8.8580   -0.3960    0.0000 C   0  0
   -9.5790   -0.7980    0.0000 C   0  0
  -10.2870   -0.3750    0.0000 C   0  0
  -11.0080   -0.7770    0.0000 C   0  0
  -11.7160   -0.3540    0.0000 C   0  0
  -12.4360   -0.7560    0.0000 C   0  0
  -13.1450   -0.3320    0.0000 C   0  0
  -13.8650   -0.7340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
Internal

> <Source_Id>
37822

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide"

> <Canonical_Smiles>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <MMDid>
41967

> <Molecular_Formula>
C44H85NO8P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
786.601281

$$$$

  SciTegic01210911002D

 63 65  0  0  1  0            999 V2000
   -5.5480  -10.8570    0.0000 C   0  0
   -4.7940  -10.5210    0.0000 C   0  0
   -4.7080   -9.7010    0.0000 C   0  0
   -3.9540   -9.3650    0.0000 C   0  0
   -3.8680   -8.5450    0.0000 C   0  0
   -3.1140   -8.2090    0.0000 C   0  0
   -3.0280   -7.3890    0.0000 C   0  0
   -2.2750   -7.0530    0.0000 C   0  0
   -2.1880   -6.2330    0.0000 C   0  0
   -1.4350   -5.8970    0.0000 C   0  0
   -0.7670   -6.3820    0.0000 O   0  0
   -1.3480   -5.0770    0.0000 S   0  0
   -0.5950   -4.7410    0.0000 C   0  0
   -0.5080   -3.9210    0.0000 C   0  0
    0.2450   -3.5850    0.0000 N   0  0
    0.3310   -2.7650    0.0000 C   0  0
   -0.3360   -2.2800    0.0000 O   0  0
    1.0850   -2.4290    0.0000 C   0  0
    1.1710   -1.6090    0.0000 C   0  0
    1.9250   -1.2730    0.0000 N   0  0
    2.0110   -0.4530    0.0000 C   0  0
    1.3440    0.0320    0.0000 O   0  0
    2.7650   -0.1170    0.0000 C   0  0
    3.4320   -0.6020    0.0000 O   0  0
    2.8510    0.7040    0.0000 C   0  0
    3.6720    0.6170    0.0000 C   0  0
    2.0310    0.7900    0.0000 C   0  0
    2.9370    1.5240    0.0000 C   0  0
    3.6910    1.8600    0.0000 O   0  0
    3.7770    2.6800    0.0000 P   0  0
    4.5980    2.5940    0.0000 O   0  0
    2.9570    2.7660    0.0000 O   0  0
    3.8640    3.5000    0.0000 O   0  0
    3.1960    3.9850    0.0000 P   0  0
    3.6810    4.6530    0.0000 O   0  0
    2.7110    3.3180    0.0000 O   0  0
    2.5290    4.4700    0.0000 O   0  0
    1.7750    4.1350    0.0000 C   0  0
    1.1080    4.6200    0.0000 C   0  0
    1.1080    5.4450    0.0000 O   0  0
    0.3230    5.7000    0.0000 C   0  0
   -0.1620    5.0320    0.0000 C   0  0
   -0.9870    5.0320    0.0000 O   0  0
    0.3230    4.3650    0.0000 C   0  0
    0.0680    3.5800    0.0000 O   0  0
   -0.7390    3.4090    0.0000 P   0  0
   -0.5680    2.6020    0.0000 O   0  0
   -0.9100    4.2160    0.0000 O   0  0
   -1.5460    3.2370    0.0000 O   0  0
    0.0680    6.4840    0.0000 N   0  0
    0.5530    7.1520    0.0000 C   0  0
    0.0680    7.8190    0.0000 N   0  0
   -0.7170    7.5640    0.0000 C   0  0
   -1.4310    7.9770    0.0000 C   0  0
   -1.4310    8.8020    0.0000 N   0  0
   -2.1460    7.5640    0.0000 N   0  0
   -2.1460    6.7390    0.0000 C   0  0
   -1.4310    6.3270    0.0000 N   0  0
   -0.7170    6.7390    0.0000 C   0  0
   -2.4470   -8.6940    0.0000 S   0  0
   -2.5330   -9.5150    0.0000 C   0  0
   -1.8660  -10.0000    0.0000 C   0  0
   -1.9520  -10.8200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 60  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 41 50  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  2  0
 50 51  1  0
 50 59  2  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 53 59  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
M  END
> <Source>
Internal

> <Source_Id>
37829

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-Mercaptoethanol-2-Decenoyl-Coenzyme A"

> <Canonical_Smiles>
CCCCCC(C\C=C\C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)N2=C3NC=NC(=C3N=C2)N)SCC=O

> <MMDid>
41968

> <Molecular_Formula>
C33H55N7O18P3S2

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
7

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
994.225791

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    3.8280    0.2650    0.0000 C   0  0
    3.1130   -0.1470    0.0000 C   0  0
    2.3990    0.2650    0.0000 C   0  0
    1.6840   -0.1470    0.0000 C   0  0
    1.6840   -0.9720    0.0000 N   0  0
    0.9700    0.2650    0.0000 N   0  0
    0.2550   -0.1470    0.0000 C   0  0
   -0.4590    0.2650    0.0000 C   0  0
   -1.1740   -0.1470    0.0000 C   0  0
   -1.8880    0.2650    0.0000 C   0  0
   -1.8880    1.0900    0.0000 N   0  0
   -2.6030   -0.1470    0.0000 C   0  0
   -2.6030   -0.9720    0.0000 O   0  0
   -3.3170    0.2650    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <Source>
Internal

> <Source_Id>
37836

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N5-(1-Imino-3-Butenyl)-L-Ornithine"

> <Canonical_Smiles>
CCCC(=N)NCCCC(N)C(=O)O

> <MMDid>
41969

> <Molecular_Formula>
C9H19N3O2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
201.147727

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    1.1930   -1.3310    0.0000 C   0  0
    0.9380   -0.5460    0.0000 N   0  0
    1.4230    0.1210    0.0000 C   0  0
    0.9380    0.7880    0.0000 N   0  0
    0.1530    0.5340    0.0000 C   0  0
   -0.5610    0.9460    0.0000 C   0  0
   -0.5610    1.7710    0.0000 N   0  0
   -1.2760    0.5340    0.0000 N   0  0
   -1.2760   -0.2920    0.0000 C   0  0
   -0.5610   -0.7040    0.0000 N   0  0
   -0.5610   -1.5290    0.0000 C   0  0
    0.1530   -0.2920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5 12  2  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
M  END
> <Source>
Internal

> <Source_Id>
37850

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3,9-Dimethyladenine"

> <Canonical_Smiles>
CN1=CN=C(N)c2ncn(C)c12

> <MMDid>
41970

> <Molecular_Formula>
C7H10N5

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
5

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
164.09362

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    1.6270    0.8870    0.0000 N   0  0
    1.5100    0.0710    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    0.0950    0.2750    0.0000 S   0  0
   -0.6710   -0.0310    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -2.0850    0.1730    0.0000 B   0  0
   -1.7790   -0.5930    0.0000 O   0  0
   -2.3910    0.9390    0.0000 O   0  0
   -2.8510   -0.1340    0.0000 O   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
37851

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-2-(Boronoethyl)-L-Cysteine"

> <Canonical_Smiles>
NC(CSCCB(O)(O)O)C(=O)O

> <MMDid>
41971

> <Molecular_Formula>
C5H13BNO5S

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
5

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.064382

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    2.6400   -0.0900    0.0000 O   0  0
    1.8940   -0.4430    0.0000 N   0  0
    1.2150    0.0270    0.0000 C   0  0
    1.2830    0.8490    0.0000 O   0  0
    0.4700   -0.3250    0.0000 C   0  0
    0.4020   -1.1480    0.0000 O   0  0
   -0.2090    0.1450    0.0000 C   0  0
   -0.1410    0.9670    0.0000 O   0  0
   -0.9550   -0.2080    0.0000 C   0  0
   -1.0220   -1.0300    0.0000 O   0  0
   -1.6330    0.2620    0.0000 C   0  0
   -1.5650    1.0840    0.0000 O   0  0
   -2.3790   -0.0900    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
37853

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Xylarohydroxamate"

> <Canonical_Smiles>
ONC(=O)C(O)C(O)C(O)C(=O)O

> <MMDid>
41972

> <Molecular_Formula>
C5H9NO7

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.037904

$$$$

  SciTegic01210911002D

 12 12  0  0  1  0            999 V2000
   -0.1790   -1.7530    0.0000 N   0  0
   -0.1790   -0.9280    0.0000 C   0  0
    0.5360   -0.5160    0.0000 C   0  0
    0.5360    0.3090    0.0000 C   0  0
   -0.1790    0.7220    0.0000 C   0  0
   -0.8930    0.3090    0.0000 C   0  0
   -1.6080    0.7220    0.0000 O   0  0
   -0.8930   -0.5160    0.0000 C   0  0
   -1.6080   -0.9280    0.0000 O   0  0
    1.2500    0.7220    0.0000 C   0  0
    1.2500    1.5470    0.0000 O   0  0
    1.9650    0.3090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  2  0
  4  5  1  0
  4 10  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
Internal

> <Source_Id>
37862

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate"

> <Canonical_Smiles>
NC1C=C(CC(O)C1O)C(=O)O

> <MMDid>
41973

> <Molecular_Formula>
C7H11NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
173.068809

$$$$

  SciTegic01210911002D

  7  7  0  0  0  0            999 V2000
   -0.1860   -1.2450    0.0000 C   0  0
    0.0690   -0.4600    0.0000 N   0  0
    0.8530   -0.2050    0.0000 C   0  0
    0.8530    0.6200    0.0000 C   0  0
    0.0690    0.8750    0.0000 N   0  0
   -0.4160    0.2070    0.0000 C   0  0
   -1.2410    0.2070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
M  END
> <Source>
Internal

> <Source_Id>
37891

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,3-Dimethylimidazolium Ion"

> <Canonical_Smiles>
Cc1nccn1C

> <MMDid>
41974

> <Molecular_Formula>
C5H8N2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
96.068748

$$$$

  SciTegic01210911002D

 29 30  0  0  1  0            999 V2000
    3.1340   -2.0380    0.0000 C   0  0
    2.3460   -2.2820    0.0000 C   0  0
    3.1340   -2.5260    0.0000 C   0  0
    1.8610   -1.6140    0.0000 S   0  0
    1.0770   -1.8690    0.0000 C   0  0
    0.2520   -1.8690    0.0000 C   0  0
   -0.3320   -1.2860    0.0000 N   0  0
   -0.1180   -0.4890    0.0000 C   0  0
    0.6790   -0.2760    0.0000 O   0  0
   -0.7020    0.0940    0.0000 C   0  0
   -0.4880    0.8910    0.0000 C   0  0
   -1.0710    1.4740    0.0000 C   0  0
   -0.8580    2.2710    0.0000 C   0  0
   -1.4410    2.8550    0.0000 C   0  0
   -1.2280    3.6520    0.0000 N   0  0
   -1.8110    4.2350    0.0000 C   0  0
   -2.6080    4.0210    0.0000 O   0  0
   -1.5980    5.0320    0.0000 C   0  0
   -2.1810    5.6150    0.0000 N   0  0
   -2.2380    2.6410    0.0000 C   0  0
   -2.4520    1.8440    0.0000 O   0  0
   -2.8210    3.2250    0.0000 O   0  0
    0.2520   -2.6940    0.0000 C   0  0
   -0.3320   -3.2780    0.0000 O   0  0
    1.0770   -2.6940    0.0000 N   0  0
    1.8610   -2.9490    0.0000 C   0  0
    2.1160   -3.7340    0.0000 C   0  0
    2.9230   -3.9050    0.0000 O   0  0
    1.5640   -4.3470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 26  1  0
  4  5  1  0
  5  6  1  0
  5 25  1  0
  6  7  1  0
  6 23  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 21  1  0
 20 22  2  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <Source>
Internal

> <Source_Id>
37909

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate"

> <Canonical_Smiles>
CC1(C)SC2C(NC(=O)CCCCC(NC(=O)CN)C(=O)O)C(=O)N2C1C(=O)O

> <MMDid>
41975

> <Molecular_Formula>
C17H26N4O7S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.152222

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    3.2130    2.5410    0.0000 C   0  0
    2.4990    2.1280    0.0000 C   0  0
    2.4990    1.3030    0.0000 N   0  0
    1.7840    0.8910    0.0000 C   0  0
    1.0700    1.3030    0.0000 C   0  0
    0.3560    0.8910    0.0000 C   0  0
   -0.3590    1.3030    0.0000 O   0  0
   -1.0730    0.8910    0.0000 C   0  0
   -1.7880    1.3030    0.0000 C   0  0
   -2.5020    0.8910    0.0000 C   0  0
   -3.2170    1.3030    0.0000 N   0  0
   -3.2170    2.1280    0.0000 C   0  0
   -3.9310    2.5410    0.0000 C   0  0
   -2.5020    0.0660    0.0000 C   0  0
   -1.7880   -0.3470    0.0000 C   0  0
   -1.0730    0.0660    0.0000 C   0  0
   -0.3590   -0.3470    0.0000 C   0  0
   -0.3590   -1.1720    0.0000 C   0  0
   -1.0730   -1.5840    0.0000 C   0  0
   -1.0730   -2.4090    0.0000 C   0  0
   -0.3590   -2.8220    0.0000 C   0  0
    0.3560   -2.4090    0.0000 C   0  0
    0.3560   -1.5840    0.0000 C   0  0
    1.0700   -1.1720    0.0000 C   0  0
    1.4820   -0.4570    0.0000 O   0  0
    1.7840   -1.5840    0.0000 O   0  0
    2.4990   -1.1720    0.0000 C   0  0
    3.2130   -1.5840    0.0000 C   0  0
    0.3560    0.0660    0.0000 C   0  0
    1.0700   -0.3470    0.0000 C   0  0
    1.7840    0.0660    0.0000 C   0  0
    2.4990   -0.3470    0.0000 C   0  0
   -3.2170   -0.3470    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4 31  2  0
  5  6  2  0
  6  7  1  0
  6 29  1  0
  7  8  1  0
  8  9  2  0
  8 16  1  0
  9 10  1  0
 10 11  2  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 14 33  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 29  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
Internal

> <Source_Id>
37913

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Rhodamine 6g"

> <Canonical_Smiles>
CCNc1cc2OC3=C\C(=N/CC)\C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C

> <MMDid>
41976

> <Molecular_Formula>
C28H30N2O3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.225643

$$$$

  SciTegic01210911002D

 20 19  0  0  1  0            999 V2000
    5.2840    0.1610    0.0000 C   0  0
    4.5380   -0.1910    0.0000 C   0  0
    3.8600    0.2800    0.0000 C   0  0
    3.1140   -0.0720    0.0000 C   0  0
    2.4360    0.3980    0.0000 C   0  0
    1.6900    0.0460    0.0000 C   0  0
    1.0120    0.5160    0.0000 C   0  0
    0.2660    0.1640    0.0000 C   0  0
    0.1980   -0.6580    0.0000 O   0  0
   -0.3960    0.6420    0.0000 O   0  0
   -1.1120    0.2840    0.0000 C   0  0
   -1.2250   -0.5740    0.0000 C   0  0
   -2.0100   -0.9460    0.0000 C   0  0
   -2.8130   -0.9220    0.0000 O   0  0
   -2.0530   -1.8050    0.0000 O   0  0
   -1.7930    0.7910    0.0000 C   0  0
   -2.6300    0.4870    0.0000 N   0  0
   -1.9950    0.0120    0.0000 C   0  0
   -2.9610    1.2250    0.0000 C   0  0
   -3.4130    0.1610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
37919

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium"

> <Canonical_Smiles>
CCCCCCCC(=O)OC(CC(=O)O)CN(C)(C)C

> <MMDid>
41977

> <Molecular_Formula>
C15H30NO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.217484

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.8910    0.0920    0.0000 O   0  0
    0.1140   -0.0720    0.0000 Cu  0  0
   -0.0420   -0.8790    0.0000 O   0  0
    0.5810    0.8930    0.0000 N   0  0
    1.4190    1.0440    0.0000 C   0  0
    1.5600    1.8620    0.0000 N   0  0
    0.8470    2.2470    0.0000 C   0  0
    0.2630    1.6720    0.0000 C   0  0
   -0.8720   -0.5440    0.0000 N   0  0
   -1.6830   -0.3250    0.0000 C   0  0
   -2.1940   -0.9900    0.0000 N   0  0
   -1.7160   -1.6330    0.0000 C   0  0
   -0.9140   -1.3820    0.0000 C   0  0
   -0.3800    0.6150    0.0000 N   0  0
   -1.0950    0.2250    0.0000 C   0  0
   -1.7100    0.7590    0.0000 N   0  0
   -1.3750    1.5200    0.0000 C   0  0
   -0.5630    1.4260    0.0000 C   0  0
    0.8670   -0.7850    0.0000 N   0  0
    0.7560   -1.6100    0.0000 C   0  0
    1.4840   -1.9990    0.0000 N   0  0
    2.0630   -1.4390    0.0000 C   0  0
    1.7000   -0.6940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  9  1  0
  2 14  1  0
  2 19  1  0
  4  5  1  0
  4  8  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 13  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 14 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 19 23  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
M  END
> <Source>
Internal

> <Source_Id>
37924

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetra(Imidazole)Diaquacopper (Ii)"

> <Canonical_Smiles>
O[Cu](O)(n1ccnc1)(n2ccnc2)(n3ccnc3)n4ccnc4

> <MMDid>
41978

> <Molecular_Formula>
C12H14CuN8O2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
8

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
1

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.0535731

$$$$

  SciTegic01210911002D

 57 61  0  0  1  0            999 V2000
    0.2590   -5.2090    0.0000 C   0  0
   -0.3880   -4.7010    0.0000 C   0  0
   -0.2550   -3.8890    0.0000 C   0  0
   -0.8940   -3.3840    0.0000 N   0  0
   -0.8880   -2.6020    0.0000 C   0  0
   -0.1410   -2.2940    0.0000 C   0  0
   -0.2140   -1.4710    0.0000 C   0  0
    0.5850   -1.7410    0.0000 N   0  0
    1.3730   -1.9840    0.0000 N   0  0
    2.1850   -2.1670    0.0000 N   0  0
   -1.0190   -1.2890    0.0000 C   0  0
   -1.5840   -0.6940    0.0000 C   0  0
   -1.2080    0.0300    0.0000 O   0  0
   -1.6700    0.7640    0.0000 P   0  0
   -2.3800    0.3800    0.0000 O   0  0
   -0.8560    1.2530    0.0000 O   0  0
   -1.9980    1.6520    0.0000 O   0  0
   -1.5880    2.5030    0.0000 P   0  0
   -2.2170    3.0150    0.0000 O   0  0
   -0.8260    1.9670    0.0000 O   0  0
   -0.9470    3.1030    0.0000 O   0  0
    0.0550    3.4540    0.0000 P   0  0
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    0.2470    2.7520    0.0000 O   0  0
    0.9640    3.1890    0.0000 O   0  0
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    0.6650    1.4070    0.0000 O   0  0
    0.8150    0.3260    0.0000 O   0  0
    0.0610   -0.2240    0.0000 C   0  0
    0.7650   -0.8690    0.0000 C   0  0
    0.6890   -0.1710    0.0000 O   0  0
    1.4250    0.2270    0.0000 C   0  0
    1.9910   -0.3370    0.0000 C   0  0
    2.6890   -0.0150    0.0000 O   0  0
    1.6130   -1.0270    0.0000 C   0  0
    2.5040   -1.1030    0.0000 O   0  0
    0.8570    0.9310    0.0000 N   0  0
    1.3530    1.6040    0.0000 C   0  0
    0.8190    2.3120    0.0000 N   0  0
    0.0620    2.0370    0.0000 C   0  0
   -0.6110    2.4940    0.0000 C   0  0
   -0.5280    3.4140    0.0000 N   0  0
   -1.3600    1.9960    0.0000 N   0  0
   -1.3460    1.2340    0.0000 C   0  0
   -0.5740    0.7740    0.0000 N   0  0
    0.0620    1.2110    0.0000 C   0  0
   -1.4370   -1.9990    0.0000 O   0  0
   -1.6680   -3.6590    0.0000 C   0  0
   -2.3040   -3.1290    0.0000 O   0  0
   -1.8000   -4.4720    0.0000 N   0  0
   -1.1600   -4.9940    0.0000 C   0  0
   -1.2900   -5.8060    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2 56  1  0
  3  4  1  0
  4  5  1  0
  4 53  1  0
  5  6  1  0
  5 52  1  0
  6  7  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 40  1  0
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 37 42  1  0
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 38 40  1  0
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 48 49  1  0
 49 50  2  0
 50 51  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  2  0
M  END
> <Source>
Internal

> <Source_Id>
37928

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate"

> <Canonical_Smiles>
CC1=CN(C2CC(N=N=N)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O

> <MMDid>
41979

> <Molecular_Formula>
C20H30N10O22P5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
22

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
5

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
917.02243

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    4.1590    0.8830    0.0000 N   0  0
    3.4440    1.2950    0.0000 C   0  0
    3.4440    2.1200    0.0000 N   0  0
    2.7300    0.8830    0.0000 C   0  0
    2.0150    1.2950    0.0000 C   0  0
    1.3010    0.8830    0.0000 C   0  0
    0.5160    1.1380    0.0000 C   0  0
    0.0310    0.4700    0.0000 C   0  0
    0.5160   -0.1970    0.0000 N   0  0
    1.3010    0.0580    0.0000 C   0  0
    2.0150   -0.3550    0.0000 C   0  0
    2.7300    0.0580    0.0000 C   0  0
    3.4440   -0.3550    0.0000 Cl  0  0
   -0.7940    0.4700    0.0000 C   0  0
   -1.2060    1.1850    0.0000 C   0  0
   -2.0310    1.1850    0.0000 C   0  0
   -2.4440    0.4700    0.0000 C   0  0
   -2.0310   -0.2440    0.0000 C   0  0
   -1.2060   -0.2440    0.0000 C   0  0
   -0.7940   -0.9590    0.0000 O   0  0
   -2.4440   -0.9590    0.0000 C   0  0
   -3.2690   -0.9590    0.0000 C   0  0
   -3.6810   -1.6730    0.0000 C   0  0
   -3.2690   -2.3880    0.0000 C   0  0
   -2.4440   -2.3880    0.0000 C   0  0
   -2.0310   -1.6730    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 21  1  0
 19 20  1  0
 21 22  1  0
 21 26  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
M  END
> <Source>
Internal

> <Source_Id>
37942

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4

> <MMDid>
41980

> <Molecular_Formula>
C21H16ClN3O

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.09818971

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    2.0350   -0.7140    0.0000 N   0  0
    1.6230    0.0000    0.0000 C   0  0
    2.0350    0.7140    0.0000 N   0  0
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 S   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 N   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
Internal

> <Source_Id>
37950

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Thieno[2,3-B]Pyridine-2-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1cc2cccnc2s1

> <MMDid>
41981

> <Molecular_Formula>
C8H7N3S

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
177.036068

$$$$

  SciTegic01210911002D

 20 22  0  0  1  0            999 V2000
    3.1990   -1.9910    0.0000 C   0  0
    2.5310   -1.5060    0.0000 S   0  0
    1.7770   -1.8420    0.0000 C   0  0
    1.1100   -1.3570    0.0000 C   0  0
    1.1100   -0.5320    0.0000 N   0  0
    0.3250   -0.2770    0.0000 C   0  0
   -0.1600   -0.9440    0.0000 C   0  0
   -0.9840   -0.9440    0.0000 O   0  0
    0.3250   -1.6120    0.0000 C   0  0
    0.0700   -2.3960    0.0000 O   0  0
    0.0700    0.5080    0.0000 C   0  0
    0.5550    1.1750    0.0000 C   0  0
    0.0700    1.8430    0.0000 N   0  0
   -0.7140    1.5880    0.0000 C   0  0
   -1.4290    2.0000    0.0000 C   0  0
   -1.4290    2.8250    0.0000 O   0  0
   -2.1430    1.5880    0.0000 N   0  0
   -2.1430    0.7630    0.0000 C   0  0
   -1.4290    0.3500    0.0000 N   0  0
   -0.7140    0.7630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 11 12  2  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 20  2  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
37954

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"MT-Immucillin-H"

> <Canonical_Smiles>
CSCC1NC(C(O)C1O)c2c[nH]c3C(=O)NC=Nc23

> <MMDid>
41982

> <Molecular_Formula>
C12H16N4O3S

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
296.094312

$$$$

  SciTegic01210911002D

 15 14  0  0  1  0            999 V2000
   -2.2460   -0.9840    0.0000 N   0  0
   -2.2020   -0.1600    0.0000 C   0  0
   -1.4670    0.2150    0.0000 C   0  0
   -0.7760   -0.2350    0.0000 C   0  0
   -0.0400    0.1400    0.0000 C   0  0
    0.6520   -0.3100    0.0000 N   0  0
    1.3870    0.0650    0.0000 C   0  0
    1.4300    0.8890    0.0000 N   0  0
    2.0780   -0.3840    0.0000 N   0  0
    2.8140   -0.0100    0.0000 C   0  0
    3.5060   -0.4590    0.0000 C   0  0
    4.2410   -0.0850    0.0000 C   0  0
   -2.8940    0.2900    0.0000 C   0  0
   -2.8510    1.1140    0.0000 O   0  0
   -3.6290   -0.0850    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 13  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 13 15  2  0
M  END
> <Source>
Internal

> <Source_Id>
37962

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"5-N-Allyl-Arginine"

> <Canonical_Smiles>
NC(CCCN\C(=N\CC=C)\N)C(=O)O

> <MMDid>
41983

> <Molecular_Formula>
C9H18N4O2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
214.142976

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
   -1.0860   -3.4980    0.0000 C   0  0
   -0.3720   -3.0860    0.0000 N   0  0
    0.3430   -3.4980    0.0000 C   0  0
   -0.3720   -2.2600    0.0000 C   0  0
    0.3430   -1.8480    0.0000 C   0  0
    0.3430   -1.0230    0.0000 C   0  0
   -0.3720   -0.6100    0.0000 C   0  0
   -1.0860   -1.0230    0.0000 C   0  0
   -1.0860   -1.8480    0.0000 C   0  0
   -0.3720    0.2140    0.0000 C   0  0
   -1.0860    0.6270    0.0000 C   0  0
   -1.0860    1.4520    0.0000 C   0  0
   -1.8000    1.8640    0.0000 C   0  0
   -2.5150    1.4520    0.0000 C   0  0
   -2.5150    0.6270    0.0000 C   0  0
   -1.8000    0.2140    0.0000 C   0  0
    0.3430    0.6270    0.0000 C   0  0
    1.0570    0.2140    0.0000 C   0  0
    1.7720    0.6270    0.0000 C   0  0
    1.7720    1.4520    0.0000 C   0  0
    1.0570    1.8640    0.0000 C   0  0
    0.3430    1.4520    0.0000 C   0  0
    2.4860    1.8640    0.0000 N   0  0
    2.4860    2.6900    0.0000 C   0  0
    3.2010    1.4520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
 10 11  1  0
 10 17  2  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 23  2  0
 21 22  2  0
 23 24  1  0
 23 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
37965

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Malachite Green"

> <Canonical_Smiles>
CN(C)c1ccc(cc1)C(=C2C=CC(=N(C)C)C=C2)c3ccccc3

> <MMDid>
41984

> <Molecular_Formula>
C23H25N2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.201773

$$$$

  SciTegic01210911002D

 49 57  0  0  1  0            999 V2000
    2.6540   -0.2420    0.0000 C   0  0
    1.8780    0.0940    0.0000 C   0  0
    1.3190    0.7190    0.0000 C   0  0
    2.0000    1.1370    0.0000 C   0  0
    1.7730    1.9010    0.0000 C   0  0
    1.9700    2.7070    0.0000 C   0  0
    2.7760    2.6180    0.0000 O   0  0
    1.8270    3.5320    0.0000 O   0  0
    0.5310    0.4030    0.0000 C   0  0
    0.5310   -0.4170    0.0000 N   0  0
    1.6830   -0.2510    0.0000 C   0  0
    1.7930   -1.0690    0.0000 C   0  0
    1.1390   -1.5720    0.0000 C   0  0
    1.2480   -2.3900    0.0000 C   0  0
    1.3990   -2.4470    0.0000 C   0  0
    1.2990   -3.2750    0.0000 C   0  0
    0.5940   -2.5220    0.0000 C   0  0
    0.3760   -1.2580    0.0000 N   0  0
   -0.1660   -1.1010    0.0000 Fe  0  0
   -0.8790   -1.8320    0.0000 N   0  0
   -1.7000   -1.8340    0.0000 C   0  0
   -2.1010   -1.1490    0.0000 C   0  0
   -1.7600   -0.4430    0.0000 C   0  0
   -0.9270   -0.3660    0.0000 N   0  0
   -0.8410    0.4580    0.0000 C   0  0
   -0.1370    0.8190    0.0000 C   0  0
    0.0870    1.6600    0.0000 C   0  0
    0.8620    1.9500    0.0000 C   0  0
    1.0080    2.7680    0.0000 C   0  0
    0.3960    3.2970    0.0000 C   0  0
   -0.3660    3.0250    0.0000 C   0  0
   -0.5250    2.2100    0.0000 C   0  0
   -1.5700    0.8760    0.0000 C   0  0
   -2.1580    0.3120    0.0000 C   0  0
   -3.0000    0.5720    0.0000 C   0  0
   -1.8130    1.7230    0.0000 C   0  0
   -1.3790    2.4550    0.0000 C   0  0
   -1.2850    3.2850    0.0000 C   0  0
   -2.0640    3.5050    0.0000 O   0  0
   -0.8800    4.0200    0.0000 O   0  0
   -2.0080   -2.6340    0.0000 C   0  0
   -1.3400   -3.1510    0.0000 C   0  0
   -0.7520   -3.8250    0.0000 C   0  0
   -1.2760   -4.4560    0.0000 C   0  0
   -0.7170   -2.6780    0.0000 C   0  0
   -0.0300   -2.9730    0.0000 C   0  0
   -2.5180   -3.3310    0.0000 C   0  0
    1.8420   -0.7450    0.0000 C   0  0
    1.2050   -0.0790    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
  9 26  2  0
 10 11  1  0
 10 19  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 14 48  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 46  2  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 20 45  1  0
 21 22  1  0
 21 41  2  0
 22 23  2  0
 23 24  1  0
 23 34  1  0
 24 25  2  0
 25 26  1  0
 25 33  1  0
 26 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 33 34  2  0
 33 36  1  0
 34 35  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 41 47  1  0
 42 43  1  0
 42 45  2  0
 43 44  2  0
 45 46  1  0
 48 49  2  0
M  END
> <Source>
Internal

> <Source_Id>
37972

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-Phenylheme"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=C(C3=N4C(=Cc5c(C)c(C=C)c6C=C7C(=C(C=C)C8=N7[Fe]4(N2C1=C8)n56)C)C(=C3CCC(=O)O)C)c9ccccc9

> <MMDid>
41985

> <Molecular_Formula>
C40H36FeN4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.2132708

$$$$

  SciTegic01210911002D

 60 67  0  0  1  0            999 V2000
    5.4760   -1.6820    0.0000 C   0  0
    4.6920   -1.3980    0.0000 O   0  0
    4.4910   -0.5780    0.0000 C   0  0
    5.1180   -0.0480    0.0000 C   0  0
    4.9790    0.7690    0.0000 C   0  0
    5.6080    1.2970    0.0000 O   0  0
    5.4600    2.1090    0.0000 C   0  0
    6.0320    2.6960    0.0000 C   0  0
    4.6880    2.3900    0.0000 C   0  0
    4.4090    3.1610    0.0000 O   0  0
    4.0650    1.8620    0.0000 N   0  0
    4.2010    1.0500    0.0000 C   0  0
    3.5560    0.5440    0.0000 C   0  0
    3.7140   -0.2810    0.0000 C   0  0
    2.8710    1.1140    0.0000 C   0  0
    3.1460    1.8570    0.0000 O   0  0
    2.2100    1.7770    0.0000 O   0  0
    1.2860    1.8580    0.0000 C   0  0
    1.8670    1.1670    0.0000 C   0  0
    2.1590    0.3690    0.0000 O   0  0
    2.1140   -0.4560    0.0000 C   0  0
    2.8340   -0.9530    0.0000 O   0  0
    1.7240   -1.1810    0.0000 C   0  0
    1.0600   -1.7410    0.0000 C   0  0
    1.5860   -2.4110    0.0000 N   0  0
    0.1770   -1.9890    0.0000 C   0  0
   -0.3980   -1.8950    0.0000 C   0  0
   -1.2200   -1.5150    0.0000 C   0  0
   -1.3980   -2.4180    0.0000 O   0  0
   -1.6550   -1.0290    0.0000 C   0  0
   -1.9810   -0.1650    0.0000 O   0  0
   -1.8830    0.7640    0.0000 C   0  0
   -1.4030    1.5070    0.0000 C   0  0
   -1.0290    1.8980    0.0000 C   0  0
   -0.2170    2.2060    0.0000 C   0  0
    0.3310    2.2400    0.0000 C   0  0
   -0.6410    2.7580    0.0000 C   0  0
   -1.6420    2.1730    0.0000 C   0  0
   -2.5080    1.8750    0.0000 C   0  0
   -3.2890    2.0560    0.0000 C   0  0
   -3.7480    1.3500    0.0000 C   0  0
   -3.2430    0.7150    0.0000 C   0  0
   -2.5080    1.0020    0.0000 C   0  0
   -2.6150    0.1060    0.0000 O   0  0
   -3.0440   -0.6290    0.0000 C   0  0
   -3.7740   -0.2800    0.0000 O   0  0
   -4.4640   -0.7180    0.0000 C   0  0
   -5.2860   -0.8590    0.0000 C   0  0
   -4.7750    0.0710    0.0000 C   0  0
   -4.4020   -1.5520    0.0000 C   0  0
   -3.6800   -1.9290    0.0000 C   0  0
   -3.5340   -2.7480    0.0000 O   0  0
   -3.0040   -1.4830    0.0000 C   0  0
   -2.5230   -2.1720    0.0000 O   0  0
   -4.9230   -2.1610    0.0000 N   0  0
   -4.7560   -2.9590    0.0000 C   0  0
   -5.7280   -2.0190    0.0000 C   0  0
   -1.6540   -1.8740    0.0000 C   0  0
   -2.2370   -1.1830    0.0000 Cl  0  0
   -0.6940   -2.4340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 14  2  0
  4  5  2  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 36  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 60  2  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 58  2  0
 31 32  1  0
 32 33  1  0
 32 43  1  0
 33 34  1  0
 33 38  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 43  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 53  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 50 55  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 55 56  1  0
 55 57  1  0
 58 59  1  0
 58 60  1  0
M  END
> <Source>
Internal

> <Source_Id>
37990

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"C-1027 Aromatized Chromophore"

> <Canonical_Smiles>
COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)OC3COC(=O)CC(N)c4cc(O)c(OC5c6ccc3cc6C7=CC=CC57OC8OC(C)(C)C(C(O)C8O)N(C)C)c(Cl)c4

> <MMDid>
41986

> <Molecular_Formula>
C43H44ClN3O13

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
3

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
845.25626971

$$$$

  SciTegic01210911002D

 43 50  0  0  1  0            999 V2000
    2.8160    0.1400    0.0000 C   0  0
    2.0810    0.5480    0.0000 C   0  0
    1.5450    1.1810    0.0000 C   0  0
    2.1900    1.6520    0.0000 C   0  0
    1.5790    2.2170    0.0000 C   0  0
    2.1040    2.8460    0.0000 C   0  0
    2.9200    2.7460    0.0000 O   0  0
    1.6920    3.5490    0.0000 O   0  0
    0.7750    0.8770    0.0000 C   0  0
    0.1170    1.2860    0.0000 C   0  0
   -0.5750    0.9510    0.0000 C   0  0
   -0.6830    0.1200    0.0000 N   0  0
   -1.5350    0.0800    0.0000 C   0  0
   -1.9220   -0.5830    0.0000 C   0  0
   -1.5770   -1.2630    0.0000 C   0  0
   -0.7390   -1.3300    0.0000 N   0  0
   -0.6420   -2.1520    0.0000 C   0  0
    0.0560   -2.4600    0.0000 C   0  0
    0.0250   -0.9420    0.0000 C   0  0
    1.5670   -2.0490    0.0000 C   0  0
    1.4120   -0.0490    0.0000 C   0  0
    2.4800   -0.8120    0.0000 C   0  0
    1.4520   -0.8730    0.0000 C   0  0
    0.7580   -1.3190    0.0000 N   0  0
    0.7980   -2.1430    0.0000 Zn  0  0
    0.7750    0.0740    0.0000 N   0  0
    1.6460   -0.0400    0.0000 C   0  0
    2.1860   -1.2500    0.0000 C   0  0
    1.2250   -2.8830    0.0000 C   0  0
    0.6170   -3.5030    0.0000 C   0  0
   -1.3680   -2.5680    0.0000 C   0  0
   -1.0810   -3.3480    0.0000 C   0  0
   -1.9630   -2.0160    0.0000 C   0  0
   -2.5630   -2.6360    0.0000 C   0  0
   -2.3560   -3.4420    0.0000 C   0  0
   -1.8790    0.8180    0.0000 C   0  0
   -1.2760    1.3670    0.0000 C   0  0
   -1.3920    2.1840    0.0000 C   0  0
   -2.0830    2.6440    0.0000 C   0  0
   -2.1640    3.4720    0.0000 C   0  0
   -1.4760    3.9340    0.0000 O   0  0
   -2.8930    3.8650    0.0000 O   0  0
   -2.6490    1.1100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 27  1  0
  3  4  1  0
  3  9  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
  9 26  1  0
 10 11  1  0
 11 12  2  0
 11 37  1  0
 12 13  1  0
 12 25  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 15 16  1  0
 15 33  2  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 17 31  2  0
 18 19  2  0
 19 20  1  0
 19 24  1  0
 20 21  2  0
 20 29  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 36 37  2  0
 36 43  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <Source>
Internal

> <Source_Id>
37991

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Protoporphyrin Ix Containing Zn"

> <Canonical_Smiles>
CC1=C(CCC(=O)O)C2=CC3=N4C(=Cc5c(C=C)c(C)c6C=C7C(=C(C)C8=N7[Zn]4(N2C1=C8)n56)C=C)C(=C3CCC(=O)O)C

> <MMDid>
41987

> <Molecular_Formula>
C34H32N4O4Zn

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
1

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.1715026

$$$$

  SciTegic01210911002D

 23 25  0  0  1  0            999 V2000
    2.1220   -1.3040    0.0000 O   0  0
    1.4550   -0.8190    0.0000 C   0  0
    1.4550    0.0060    0.0000 C   0  0
    2.1220    0.4910    0.0000 O   0  0
    0.6700    0.2610    0.0000 C   0  0
    0.1850   -0.4070    0.0000 O   0  0
    0.6700   -1.0740    0.0000 C   0  0
    0.4150   -1.8590    0.0000 C   0  0
   -0.3920   -2.0300    0.0000 O   0  0
   -0.6470   -2.8150    0.0000 P   0  0
    0.1380   -3.0700    0.0000 O   0  0
   -1.4320   -2.5600    0.0000 O   0  0
   -0.9020   -3.5990    0.0000 O   0  0
    0.4150    1.0460    0.0000 N   0  0
    0.9000    1.7130    0.0000 C   0  0
    0.4150    2.3800    0.0000 N   0  0
   -0.3700    2.1250    0.0000 C   0  0
   -1.0840    2.5380    0.0000 C   0  0
   -1.0840    3.3630    0.0000 Cl  0  0
   -1.7990    2.1250    0.0000 N   0  0
   -1.7990    1.3000    0.0000 C   0  0
   -1.0840    0.8880    0.0000 N   0  0
   -0.3700    1.3000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 14  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
 14 15  1  0
 14 23  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
M  END
> <Source>
Internal

> <Source_Id>
37998

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"6-Chloropurine Riboside, 5'-Monophosphate"

> <Canonical_Smiles>
OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(Cl)ncnc23

> <MMDid>
41988

> <Molecular_Formula>
C10H12ClN4O7P

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.01321571

$$$$

  SciTegic01210911002D

 52 57  0  0  1  0            999 V2000
   -2.3870   -1.6900    0.0000 C   0  0
   -2.6420   -0.9050    0.0000 N   0  0
   -2.1570   -0.2380    0.0000 C   0  0
   -2.6420    0.4300    0.0000 N   0  0
   -2.3870    1.2140    0.0000 C   0  0
   -1.6030    1.4690    0.0000 O   0  0
   -1.6030    2.2940    0.0000 C   0  0
   -0.9350    2.7790    0.0000 C   0  0
   -0.1820    2.4440    0.0000 O   0  0
    0.4860    2.9280    0.0000 P   0  0
    0.0010    3.5960    0.0000 O   0  0
    0.9710    2.2610    0.0000 O   0  0
    1.1530    3.4130    0.0000 O   0  0
    1.9070    3.0780    0.0000 P   0  0
    2.2430    3.8320    0.0000 O   0  0
    1.5720    2.3240    0.0000 O   0  0
    2.6610    2.7420    0.0000 O   0  0
    2.7470    1.9220    0.0000 P   0  0
    3.5670    2.0080    0.0000 O   0  0
    1.9260    1.8360    0.0000 O   0  0
    2.8330    1.1010    0.0000 O   0  0
    2.1660    0.6160    0.0000 C   0  0
    2.2520   -0.2040    0.0000 C   0  0
    1.6390   -0.7560    0.0000 O   0  0
    1.9740   -1.5100    0.0000 C   0  0
    2.7950   -1.4240    0.0000 C   0  0
    3.3470   -2.0370    0.0000 O   0  0
    2.9660   -0.6170    0.0000 C   0  0
    3.7200   -0.2810    0.0000 O   0  0
    1.5620   -2.2240    0.0000 N   0  0
    0.7420   -2.3100    0.0000 C   0  0
    0.5700   -3.1180    0.0000 N   0  0
    1.2840   -3.5300    0.0000 C   0  0
    1.4560   -4.3370    0.0000 C   0  0
    0.8430   -4.8890    0.0000 O   0  0
    2.2410   -4.5920    0.0000 N   0  0
    2.8540   -4.0400    0.0000 C   0  0
    2.6820   -3.2330    0.0000 N   0  0
    1.8980   -2.9780    0.0000 C   0  0
    3.6380   -4.2950    0.0000 N   0  0
   -2.3870    2.5490    0.0000 C   0  0
   -2.6420    3.3340    0.0000 O   0  0
   -2.8720    1.8820    0.0000 C   0  0
   -3.6970    1.8820    0.0000 O   0  0
   -3.4270    0.1750    0.0000 C   0  0
   -4.1410    0.5870    0.0000 N   0  0
   -4.8560    0.1750    0.0000 C   0  0
   -5.5700    0.5870    0.0000 N   0  0
   -4.8560   -0.6500    0.0000 N   0  0
   -4.1410   -1.0630    0.0000 C   0  0
   -4.1410   -1.8880    0.0000 O   0  0
   -3.4270   -0.6500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2 52  1  0
  3  4  1  0
  4  5  1  0
  4 45  1  0
  5  6  1  0
  5 43  1  0
  6  7  1  0
  7  8  1  0
  7 41  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
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 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 30 31  1  0
 30 39  1  0
 31 32  2  0
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 37 40  1  0
 38 39  1  0
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 43 44  1  0
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 46 47  2  0
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 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
M  END
> <Source>
Internal

> <Source_Id>
38002

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mrna Cap Analog N7-Methyl Gpppg"

> <Canonical_Smiles>
CN1=CN(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)C(O)C2O)C6=C1C(=O)NC(=N6)N

> <MMDid>
41989

> <Molecular_Formula>
C21H30N10O18P3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
10

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
803.095246

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -0.6600   -1.3960    0.0000 O   0  0
   -0.6600   -0.5710    0.0000 C   0  0
   -1.3740   -0.1590    0.0000 C   0  0
   -1.3740    0.6660    0.0000 O   0  0
   -2.0880   -0.5710    0.0000 O   0  0
    0.0550   -0.1590    0.0000 C   0  0
    0.7690   -0.5710    0.0000 C   0  0
    1.4840   -0.1590    0.0000 C   0  0
    1.4840    0.6660    0.0000 O   0  0
    2.1980   -0.5710    0.0000 O   0  0
    0.0550    0.6660    0.0000 C   0  0
   -0.6600    1.0790    0.0000 O   0  0
    0.7690    1.0790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  1  0
  3  5  2  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
38007

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Hydroxy-Aconitate Ion"

> <Canonical_Smiles>
OC(C(=O)O)\C(=C\C(=O)O)\C(=O)O

> <MMDid>
41990

> <Molecular_Formula>
C6H6O7

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.011355

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
   -2.8510   -0.1340    0.0000 C   0  0
   -2.0850    0.1730    0.0000 N   0  0
   -2.3910    0.9390    0.0000 C   0  0
   -1.7790   -0.5930    0.0000 C   0  0
   -1.3190    0.4790    0.0000 C   0  0
   -0.6710   -0.0310    0.0000 C   0  0
    0.0950    0.2750    0.0000 C   0  0
    0.7430   -0.2360    0.0000 C   0  0
    1.5100    0.0710    0.0000 C   0  0
    1.6270    0.8870    0.0000 N   0  0
    2.1580   -0.4400    0.0000 C   0  0
    2.0400   -1.2560    0.0000 O   0  0
    2.9240   -0.1340    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
38016

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Trimethyllysine"

> <Canonical_Smiles>
CN(C)(C)CCCCC(N)C(=O)O

> <MMDid>
41991

> <Molecular_Formula>
C9H21N2O2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.160303

$$$$

  SciTegic01210911002D

 28 31  0  0  1  0            999 V2000
   -2.9080   -2.8890    0.0000 N   0  0
   -2.1560   -2.5480    0.0000 C   0  0
   -2.1150   -1.7240    0.0000 N   0  0
   -1.3830   -1.3490    0.0000 C   0  0
   -0.6870   -1.7870    0.0000 C   0  0
    0.0440   -1.3910    0.0000 N   0  0
    0.0710   -0.5610    0.0000 C   0  0
   -0.6360   -0.1370    0.0000 C   0  0
   -1.3600   -0.5260    0.0000 N   0  0
   -0.6290    0.6850    0.0000 O   0  0
    0.0880    1.0900    0.0000 C   0  0
    0.3790    1.8570    0.0000 C   0  0
   -0.3200    2.2890    0.0000 O   0  0
   -0.2490    3.1300    0.0000 P   0  0
   -1.0940    3.1950    0.0000 O   0  0
    0.5980    3.0750    0.0000 O   0  0
   -0.1850    3.9720    0.0000 O   0  0
    0.7940    0.6740    0.0000 C   0  0
    0.7940   -0.1480    0.0000 C   0  0
    1.5780   -0.3960    0.0000 S   0  0
    2.0890    0.2770    0.0000 Mo  0  0
    2.5640   -0.4520    0.0000 S   0  0
    2.4410    1.0670    0.0000 O   0  0
    2.9600    0.3640    0.0000 O   0  0
    1.5600    0.9360    0.0000 S   0  0
   -0.7280   -2.6180    0.0000 C   0  0
   -0.0440   -3.0880    0.0000 O   0  0
   -1.4630   -2.9950    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 28  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 26  1  0
  6  7  1  0
  7  8  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 18  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 18 19  2  0
 18 25  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 26 27  2  0
 26 28  1  0
M  END
> <Source>
Internal

> <Source_Id>
38021

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)"

> <Canonical_Smiles>
NC1=NC2=C(NC3C(N2)OC(COP(=O)(O)O)C4=C3S[Mo](O)(O)(S)S4)C(=O)N1

> <MMDid>
41992

> <Molecular_Formula>
C10H15MoN5O8PS3

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.88885

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    4.5980    0.0000    0.0000 N   0  0  0  0  0  5
    4.5980   -1.0000    0.0000 C   0  0  1  0  0  0
    5.4640   -1.5000    0.0000 C   0  0
    3.7320   -1.5000    0.0000 C   0  0
    4.5980    1.0000    0.0000 C   0  0
    5.4640   -2.5000    0.0000 C   0  0
    5.5980    0.0000    0.0000 C   0  0
    4.5980   -3.0000    0.0000 C   0  0
    3.7320   -2.5000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
    4.5980   -4.0000    0.0000 C   0  0
    3.7320    2.5000    0.0000 C   0  0
    2.8660    3.0000    0.0000 C   0  0
    2.8660    4.0000    0.0000 C   0  0
    2.0000    2.5000    0.0000 C   0  0
  2  1  1  1
  1  5  1  0
  1  7  1  0
  2  3  1  0
  2  4  1  0
  3  6  1  0
  4  9  1  0
  5 10  1  0
  6  8  1  0
  8  9  2  0
  8 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
M  END
> <Source>
Internal

> <Source_Id>
38023

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"R-azabisabolene"

> <Canonical_Smiles>
C[NH2](CCC=C(C)C)[C@H]1CCC(=CC1)C

> <MMDid>
41993

> <Molecular_Formula>
C14H27N

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
209.214349

$$$$

  SciTegic01210911002D

 10  9  0  0  1  0            999 V2000
   -0.8680   -0.9630    0.0000 N   0  0
   -0.8000   -0.1410    0.0000 C   0  0
   -0.0540    0.2110    0.0000 C   0  0
    0.6240   -0.2580    0.0000 C   0  0
    1.3700    0.0940    0.0000 C   0  0
    2.0480   -0.3760    0.0000 C   0  0
    2.7940   -0.0240    0.0000 N   0  0
   -1.4780    0.3290    0.0000 C   0  0
   -1.4100    1.1510    0.0000 N   0  0
   -2.2240   -0.0240    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
Internal

> <Source_Id>
38026

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,6-Diamino-Hexanoic Acid Amide"

> <Canonical_Smiles>
NCCCCC(N)C(=O)N

> <MMDid>
41994

> <Molecular_Formula>
C6H15N3O

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
145.121512

$$$$

  SciTegic01210911002D

 12 11  0  0  1  0            999 V2000
    0.9750    1.0650    0.0000 N   0  0
    0.9140    0.2420    0.0000 C   0  0
    0.1700   -0.1160    0.0000 C   0  0
   -0.5110    0.3480    0.0000 O   0  0
   -1.2540   -0.0100    0.0000 V   0  0
   -0.6840   -0.6060    0.0000 O   0  0
   -2.0660    0.1360    0.0000 O   0  0
   -1.3660    0.8070    0.0000 O   0  0
   -1.6450   -0.7370    0.0000 O   0  0
    1.5960   -0.2220    0.0000 C   0  0
    1.5340   -1.0450    0.0000 O   0  0
    2.3390    0.1360    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5  9  1  0
 10 11  1  0
 10 12  2  0
M  END
> <Source>
Internal

> <Source_Id>
38057

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Serine Vanadate"

> <Canonical_Smiles>
NC(CO[V](O)(O)(O)O)C(=O)O

> <MMDid>
41995

> <Molecular_Formula>
C3H10NO7V

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
221.9928918

$$$$

  SciTegic01210911002D

 42 44  0  0  1  0            999 V2000
   -0.7560   -2.8780    0.0000 N   0  0
   -1.5630   -3.0500    0.0000 C   0  0
   -2.1150   -2.4370    0.0000 C   0  0
   -1.8600   -1.6520    0.0000 O   0  0
   -2.4120   -1.0390    0.0000 C   0  0
   -3.2190   -1.2100    0.0000 O   0  0
   -2.1580   -0.2540    0.0000 C   0  0
   -2.7100    0.3590    0.0000 N   0  0
   -2.4550    1.1430    0.0000 C   0  0
   -1.6480    1.3150    0.0000 O   0  0
   -3.0070    1.7560    0.0000 C   0  0
   -2.7520    2.5410    0.0000 C   0  0
   -1.9670    2.7960    0.0000 S   0  0
   -1.9670    3.6210    0.0000 C   0  0
   -2.7520    3.8760    0.0000 C   0  0
   -3.2370    3.2090    0.0000 C   0  0
   -1.3500   -0.0830    0.0000 C   0  0
   -0.7980   -0.6960    0.0000 N   0  0
    0.0080   -0.5240    0.0000 C   0  0
    0.2630    0.2600    0.0000 C   0  0
   -0.2890    0.8730    0.0000 C   0  0
   -1.0960    0.7020    0.0000 S   0  0
    1.0700    0.4320    0.0000 C   0  0
    1.6220   -0.1810    0.0000 C   0  0
    2.4290   -0.0100    0.0000 C   0  0
    2.9810   -0.6230    0.0000 C   0  0
    3.7880   -0.4510    0.0000 C   0  0
    4.0430    0.3330    0.0000 C   0  0
    3.4910    0.9460    0.0000 C   0  0
    2.6840    0.7750    0.0000 C   0  0
    2.1320    1.3880    0.0000 N   0  0
    1.3250    1.2160    0.0000 O   0  0
    2.3870    2.1730    0.0000 O   0  0
    4.8500    0.5050    0.0000 N   0  0
    5.1050    1.2890    0.0000 O   0  0
    5.4020   -0.1080    0.0000 O   0  0
    0.5600   -1.1370    0.0000 C   0  0
    1.3680   -0.9660    0.0000 O   0  0
    0.3060   -1.9220    0.0000 O   0  0
   -1.8180   -3.8340    0.0000 C   0  0
   -2.6250   -4.0060    0.0000 O   0  0
   -1.2660   -4.4470    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 40  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7 17  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 16  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 19 37  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 34  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 34 35  1  0
 34 36  2  0
 37 38  1  0
 37 39  2  0
 40 41  1  0
 40 42  2  0
M  END
> <Source>
Internal

> <Source_Id>
38065

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Nitrocefin Acyl-Serine"

> <Canonical_Smiles>
NC(COC(=O)C(NC(=O)Cc1cccs1)C2NC(=C(CS2)\C=C\c3ccc(cc3N(=O)O)N(=O)O)C(=O)O)C(=O)O

> <MMDid>
41996

> <Molecular_Formula>
C24H25N5O11S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
623.099202

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
   -0.8380   -2.7110    0.0000 C   0  0
   -0.1240   -2.2980    0.0000 C   0  0
   -0.1240   -1.4730    0.0000 N   0  0
    0.5910   -1.0610    0.0000 C   0  0
    1.3050   -1.4730    0.0000 C   0  0
    0.5910   -0.2360    0.0000 C   0  0
    1.3050    0.1770    0.0000 C   0  0
    1.3050    1.0020    0.0000 O   0  0
    2.0200   -0.2360    0.0000 O   0  0
    2.7340    0.1770    0.0000 C   0  0
    2.7340    1.0020    0.0000 C   0  0
    3.4490   -0.2360    0.0000 C   0  0
   -0.1240    0.1770    0.0000 C   0  0
   -0.1240    1.0020    0.0000 C   0  0
    0.5910    1.4140    0.0000 C   0  0
    0.5910    2.2390    0.0000 C   0  0
   -0.1240    2.6520    0.0000 C   0  0
   -0.8380    2.2390    0.0000 C   0  0
   -0.8380    1.4140    0.0000 C   0  0
   -1.6630    1.4140    0.0000 Cl  0  0
   -0.8380   -0.2360    0.0000 C   0  0
   -1.5530    0.1770    0.0000 C   0  0
   -2.2670   -0.2360    0.0000 O   0  0
   -1.5530    1.0020    0.0000 O   0  0
   -0.8380   -1.0610    0.0000 C   0  0
   -1.5530   -1.4730    0.0000 C   0  0
   -1.5530   -2.2980    0.0000 O   0  0
   -2.2670   -1.0610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3 25  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 13  2  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 13 21  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 21 25  2  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <Source>
Internal

> <Source_Id>
38074

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium"

> <Canonical_Smiles>
CCN1=C(C)C(=C(C(=C1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)OC(C)C

> <MMDid>
41997

> <Molecular_Formula>
C20H21ClNO6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
406.10574171

$$$$

  SciTegic01210911002D

 21 24  0  0  0  0            999 V2000
    0.9350    2.2150    0.0000 O   0  0
    0.5600    1.4860    0.0000 C   0  0
    0.2620    0.6730    0.0000 Re  0  0
    1.1350    0.8190    0.0000 C   0  0
    1.9720    0.7710    0.0000 O   0  0
   -0.2600    1.3960    0.0000 C   0  0
   -0.9560    1.8620    0.0000 O   0  0
   -0.5690    0.4240    0.0000 N   0  0
   -1.3380    0.7880    0.0000 C   0  0
   -2.0260    0.3250    0.0000 C   0  0
   -1.9620   -0.4950    0.0000 C   0  0
   -1.2230   -0.8410    0.0000 C   0  0
   -1.1090   -1.6540    0.0000 C   0  0
   -0.3300   -1.9640    0.0000 C   0  0
    0.3060   -1.4520    0.0000 C   0  0
    1.0780   -1.7140    0.0000 C   0  0
    1.6950   -1.1690    0.0000 C   0  0
    1.5220   -0.3580    0.0000 C   0  0
    0.7110   -0.0860    0.0000 N   0  0
    0.1650   -0.6580    0.0000 C   0  0
   -0.5690   -0.3650    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  6  1  0
  3  8  1  0
  3 19  1  0
  4  5  2  0
  6  7  2  0
  8  9  1  0
  8 21  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 21  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
M  END
> <Source>
Internal

> <Source_Id>
38106

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)"

> <Canonical_Smiles>
O=C[Re]1(C=O)(C=O)N2C=CC=C3C=CC4=CC=CN1C4=C23

> <MMDid>
41998

> <Molecular_Formula>
C15H11N2O3Re

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
1

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.0327188

$$$$

  SciTegic01210911002D

  9  9  0  0  0  0            999 V2000
    0.0000   -1.2830    0.0000 C   0  0
    0.0000   -0.4580    0.0000 N   0  0
    0.7140   -0.0460    0.0000 C   0  0
    1.4290   -0.4580    0.0000 N   0  0
    0.7140    0.7790    0.0000 C   0  0
    0.0000    1.1920    0.0000 C   0  0
   -0.7140    0.7790    0.0000 N   0  0
   -0.7140   -0.0460    0.0000 C   0  0
   -1.4290   -0.4580    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  8  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <Source>
Internal

> <Source_Id>
38109

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Methylcytosine"

> <Canonical_Smiles>
CN1=C(N)C=CNC1=O

> <MMDid>
41999

> <Molecular_Formula>
C5H8N3O

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
3

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
126.066737

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
   -1.3690   -2.7680    0.0000 N   0  0
   -0.5620   -2.5960    0.0000 C   0  0
   -0.0100   -3.2090    0.0000 N   0  0
   -0.3070   -1.8120    0.0000 C   0  0
    0.5000   -1.6400    0.0000 C   0  0
    0.7550   -0.8550    0.0000 C   0  0
    0.2030   -0.2420    0.0000 C   0  0
    0.4580    0.5420    0.0000 C   0  0
   -0.0940    1.1550    0.0000 O   0  0
    0.1610    1.9400    0.0000 B   0  0
    0.9450    2.1950    0.0000 O   0  0
    0.9450    3.0200    0.0000 C   0  0
    0.1610    3.2750    0.0000 C   0  0
   -0.3240    2.6070    0.0000 O   0  0
   -0.6040   -0.4140    0.0000 C   0  0
   -0.8590   -1.1980    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 16  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 15  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
M  END
> <Source>
Internal

> <Source_Id>
38114

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine"

> <Canonical_Smiles>
NC(=N)c1ccc(COB2OCCO2)cc1

> <MMDid>
42000

> <Molecular_Formula>
C10H13BN2O3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.105555

$$$$

  SciTegic01210911002D

 26 25  0  0  1  0            999 V2000
    5.6140   -0.6130    0.0000 C   0  0
    4.8840   -0.9980    0.0000 C   0  0
    4.1860   -0.5580    0.0000 C   0  0
    3.4560   -0.9430    0.0000 C   0  0
    2.7580   -0.5030    0.0000 C   0  0
    2.0280   -0.8880    0.0000 C   0  0
    1.3300   -0.4480    0.0000 S   0  0
    0.6000   -0.8330    0.0000 C   0  0
   -0.0980   -0.3930    0.0000 C   0  0
   -0.8270   -0.7780    0.0000 N   0  0
   -1.5260   -0.3380    0.0000 C   0  0
   -1.4940    0.4860    0.0000 O   0  0
   -2.2550   -0.7230    0.0000 C   0  0
   -2.9530   -0.2830    0.0000 C   0  0
   -3.6830   -0.6680    0.0000 C   0  0
   -3.7150   -1.4920    0.0000 N   0  0
   -4.3810   -0.2280    0.0000 C   0  0
   -4.3500    0.5960    0.0000 O   0  0
   -5.1110   -0.6130    0.0000 O   0  0
   -0.0660    0.4310    0.0000 C   0  0
   -0.7640    0.8710    0.0000 O   0  0
    0.6640    0.8160    0.0000 N   0  0
    0.6960    1.6400    0.0000 C   0  0
    1.4250    2.0250    0.0000 C   0  0
    2.1240    1.5850    0.0000 O   0  0
    1.4570    2.8490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 20  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <Source>
Internal

> <Source_Id>
38131

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"S-Hexylglutathione"

> <Canonical_Smiles>
CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

> <MMDid>
42001

> <Molecular_Formula>
C16H29N3O6S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
391.177708

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    1.0800    0.9490    0.0000 N   0  0
    1.1480    0.1260    0.0000 C   0  0
    0.4700   -0.3430    0.0000 C   0  0
   -0.2760    0.0090    0.0000 C   0  0
   -0.3440    0.8310    0.0000 O   0  0
   -0.9550   -0.4610    0.0000 O   0  0
   -1.7010   -0.1080    0.0000 Be  0  0
   -2.0530   -0.8540    0.0000 F   0  0
   -1.3480    0.6380    0.0000 F   0  0
   -2.4460    0.2440    0.0000 F   0  0
    1.8940   -0.2260    0.0000 C   0  0
    1.9610   -1.0480    0.0000 O   0  0
    2.5720    0.2440    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
M  END
> <Source>
Internal

> <Source_Id>
38148

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Aspartate Beryllium Trifluoride"

> <Canonical_Smiles>
NC(CC(O)O[Be](F)(F)F)C(=O)O

> <MMDid>
42002

> <Molecular_Formula>
C4H8BeF3NO4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
1

> <B_Count>
0

> <C_Count>
4

> <N_Count>
1

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
200.0527257

$$$$

  SciTegic01210911002D

 54 53  0  0  1  0            999 V2000
   14.0020   -0.7340    0.0000 C   0  0
   13.2820   -1.1360    0.0000 C   0  0
   12.5730   -0.7130    0.0000 C   0  0
   11.8530   -1.1150    0.0000 C   0  0
   11.1450   -0.6920    0.0000 C   0  0
   10.4240   -1.0940    0.0000 C   0  0
    9.7160   -0.6710    0.0000 C   0  0
    8.9950   -1.0730    0.0000 C   0  0
    8.2870   -0.6500    0.0000 C   0  0
    7.5670   -1.0520    0.0000 C   0  0
    6.8580   -0.6290    0.0000 C   0  0
    6.1380   -1.0300    0.0000 C   0  0
    5.4300   -0.6080    0.0000 C   0  0
    4.7090   -1.0090    0.0000 C   0  0
    4.0010   -0.5860    0.0000 C   0  0
    3.2800   -0.9880    0.0000 C   0  0
    2.5720   -0.5650    0.0000 C   0  0
    1.8520   -0.9670    0.0000 C   0  0
    1.8390   -1.7920    0.0000 O   0  0
    1.1430   -0.5440    0.0000 O   0  0
    0.4230   -0.9460    0.0000 C   0  0
   -0.2860   -0.5230    0.0000 C   0  0
   -0.2730    0.3020    0.0000 C   0  0
   -0.9820    0.7250    0.0000 O   0  0
   -0.9700    1.5500    0.0000 P   0  0
   -1.7940    1.5620    0.0000 O   0  0
   -0.1450    1.5380    0.0000 O   0  0
   -0.9570    2.3750    0.0000 O   0  0
   -0.2370    2.7770    0.0000 C   0  0
   -0.2250    3.6020    0.0000 C   0  0
    0.4960    4.0040    0.0000 N   0  0
    0.0940    4.7240    0.0000 C   0  0
    0.8980    3.2830    0.0000 C   0  0
    1.2160    4.4050    0.0000 C   0  0
   -1.0060   -0.9250    0.0000 O   0  0
   -1.7140   -0.5020    0.0000 C   0  0
   -1.7020    0.3230    0.0000 O   0  0
   -2.4350   -0.9040    0.0000 C   0  0
   -3.1430   -0.4810    0.0000 C   0  0
   -3.8640   -0.8820    0.0000 C   0  0
   -4.5720   -0.4600    0.0000 C   0  0
   -5.2920   -0.8610    0.0000 C   0  0
   -6.0010   -0.4380    0.0000 C   0  0
   -6.7210   -0.8400    0.0000 C   0  0
   -7.4300   -0.4170    0.0000 C   0  0
   -8.1500   -0.8190    0.0000 C   0  0
   -8.8580   -0.3960    0.0000 C   0  0
   -9.5790   -0.7980    0.0000 C   0  0
  -10.2870   -0.3750    0.0000 C   0  0
  -11.0080   -0.7770    0.0000 C   0  0
  -11.7160   -0.3540    0.0000 C   0  0
  -12.4360   -0.7560    0.0000 C   0  0
  -13.1450   -0.3320    0.0000 C   0  0
  -13.8650   -0.7340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 35  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
Internal

> <Source_Id>
38164

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Di-Stearoyl-3-Sn-Phosphatidylcholine"

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <MMDid>
42003

> <Molecular_Formula>
C44H89NO8P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.632581

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    6.0840    1.7500    0.0000 O   0  0
    2.6200   -2.2500    0.0000 N   0  0  0  0  0  5
    4.3520    0.7500    0.0000 N   0  0
    5.2180    2.2500    0.0000 N   0  0
    3.4860    2.2500    0.0000 N   0  0
    3.4860   -0.7500    0.0000 C   0  0
    2.6200   -1.2500    0.0000 C   0  0
    3.4860    0.2500    0.0000 C   0  0
    4.3520    1.7500    0.0000 C   0  0
  1  4  1  0
  2  7  1  0
  3  8  1  0
  3  9  2  0
  4  9  1  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
M  END
> <Source>
Internal

> <Source_Id>
38174

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine"

> <Canonical_Smiles>
N\C(=N/CCC[NH4])\NO

> <MMDid>
42004

> <Molecular_Formula>
C4H14N4O

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
134.116761

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    3.2150    3.5060    0.0000 C   0  0
    2.5010    3.9190    0.0000 C   0  0
    2.5010    4.7440    0.0000 C   0  0
    1.7860    5.1560    0.0000 C   0  0
    1.7860    5.9810    0.0000 N   0  0
    1.0720    4.7440    0.0000 C   0  0
    0.3570    5.1560    0.0000 C   0  0
   -0.3570    4.7440    0.0000 C   0  0
   -0.3570    3.9190    0.0000 C   0  0
    0.3570    3.5060    0.0000 C   0  0
    1.0720    3.9190    0.0000 C   0  0
    1.7860    3.5060    0.0000 N   0  0
    1.7860    2.6810    0.0000 C   0  0
    1.0720    2.2690    0.0000 C   0  0
    1.0720    1.4440    0.0000 C   0  0
    0.3570    1.0310    0.0000 C   0  0
    0.3570    0.2060    0.0000 C   0  0
   -0.3570   -0.2060    0.0000 C   0  0
   -0.3570   -1.0310    0.0000 C   0  0
   -1.0720   -1.4440    0.0000 C   0  0
   -1.0720   -2.2690    0.0000 C   0  0
   -1.7860   -2.6810    0.0000 C   0  0
   -1.7860   -3.5060    0.0000 N   0  0
   -2.5010   -3.9190    0.0000 C   0  0
   -3.2150   -3.5060    0.0000 C   0  0
   -2.5010   -4.7440    0.0000 C   0  0
   -1.7860   -5.1560    0.0000 C   0  0
   -1.7860   -5.9810    0.0000 N   0  0
   -1.0720   -4.7440    0.0000 C   0  0
   -0.3570   -5.1560    0.0000 C   0  0
    0.3570   -4.7440    0.0000 C   0  0
    0.3570   -3.9190    0.0000 C   0  0
   -0.3570   -3.5060    0.0000 C   0  0
   -1.0720   -3.9190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 12  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 34  2  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 34  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END
> <Source>
Internal

> <Source_Id>
38183

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Dequadin"

> <Canonical_Smiles>
CC1=N(CCCCCCCCCCN2=C3C=CC=CC3=C(N)C=C2C)c4ccccc4C(=C1)N

> <MMDid>
42005

> <Molecular_Formula>
C30H40N4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
456.325296

$$$$

  SciTegic01210911002D

 23 22  0  0  0  0            999 V2000
    6.1880    2.0190    0.0000 C   0  0
    5.7750    1.3050    0.0000 C   0  0
    4.9500    1.3050    0.0000 C   0  0
    4.5380    0.5900    0.0000 C   0  0
    3.7120    0.5900    0.0000 C   0  0
    3.3000   -0.1240    0.0000 C   0  0
    2.4750   -0.1240    0.0000 C   0  0
    2.0620   -0.8390    0.0000 C   0  0
    1.2380   -0.8390    0.0000 C   0  0
    0.8250   -1.5530    0.0000 C   0  0
    0.0000   -1.5530    0.0000 N   0  0
    0.0000   -2.3780    0.0000 C   0  0
    0.0000   -0.7280    0.0000 C   0  0
   -0.8250   -1.5530    0.0000 C   0  0
   -1.2380   -0.8390    0.0000 C   0  0
   -2.0620   -0.8390    0.0000 C   0  0
   -2.4750   -0.1240    0.0000 C   0  0
   -3.3000   -0.1240    0.0000 C   0  0
   -3.7120    0.5900    0.0000 C   0  0
   -4.5380    0.5900    0.0000 C   0  0
   -4.9500    1.3050    0.0000 C   0  0
   -5.7750    1.3050    0.0000 C   0  0
   -6.1880    2.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <Source>
Internal

> <Source_Id>
38193

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Didecyl-Dimethyl-Ammonium"

> <Canonical_Smiles>
CCCCCCCCCCN(C)(C)CCCCCCCCCC

> <MMDid>
42006

> <Molecular_Formula>
C22H48N

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.378674

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    3.1770   -0.0770    0.0000 C   0  0
    2.4110   -0.3830    0.0000 C   0  0
    1.7630    0.1280    0.0000 C   0  0
    0.9970   -0.1790    0.0000 C   0  0
    0.8790   -0.9950    0.0000 O   0  0
    0.3490    0.3320    0.0000 S   0  0
   -0.4170    0.0260    0.0000 C   0  0
   -1.0660    0.5360    0.0000 C   0  0
   -1.8320    0.2300    0.0000 N   0  0
   -1.5260   -0.5360    0.0000 C   0  0
   -2.1380    0.9960    0.0000 C   0  0
   -2.5980   -0.0770    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END
> <Source>
Internal

> <Source_Id>
38218

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Butyrylthiocholine"

> <Canonical_Smiles>
CCCC(=O)SCCN(C)(C)C

> <MMDid>
42007

> <Molecular_Formula>
C9H20NOS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
190.12656

$$$$

  SciTegic01210911002D

 25 24  0  0  1  0            999 V2000
   -1.7250    0.9550    0.0000 C   0  0
   -1.1200    1.3220    0.0000 C   0  0
   -1.3500    2.1010    0.0000 C   0  0
   -0.5320    0.7770    0.0000 C   0  0
   -0.5480   -0.0120    0.0000 C   0  0
   -1.2260   -0.4570    0.0000 N   0  0
   -1.9780   -0.1250    0.0000 C   0  0
   -2.3910    0.5920    0.0000 O   0  0
   -2.6930   -0.5210    0.0000 C   0  0
   -2.6430   -1.3280    0.0000 O   0  0
   -3.4050   -0.1170    0.0000 C   0  0
   -4.1020   -0.5570    0.0000 C   0  0
   -4.0710   -1.3820    0.0000 O   0  0
   -4.8320   -0.1730    0.0000 O   0  0
    0.1810   -0.3920    0.0000 C   0  0
    0.2130   -1.2170    0.0000 O   0  0
    0.8790    0.0470    0.0000 N   0  0
    1.6090   -0.3380    0.0000 C   0  0
    2.3070    0.1020    0.0000 C   0  0
    3.0370   -0.2830    0.0000 C   0  0
    3.7350    0.1570    0.0000 C   0  0
    4.4650   -0.2280    0.0000 N   0  0
    5.1630    0.2120    0.0000 C   0  0
    5.1310    1.0360    0.0000 N   0  0
    5.8930   -0.1730    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <Source>
Internal

> <Source_Id>
38236

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine"

> <Canonical_Smiles>
CC(C)CC(NC(=O)C(O)CC(=O)O)C(=O)NCCCCNC(=N)N

> <MMDid>
42008

> <Molecular_Formula>
C15H29N5O5

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.21687

$$$$

  SciTegic01210911002D

 10 10  0  0  1  0            999 V2000
   -0.0390   -1.2740    0.0000 C   0  0
    0.2570   -0.5040    0.0000 N   0  0
   -0.4220   -0.9720    0.0000 C   0  0
    1.0820   -0.5360    0.0000 C   0  0
    1.3670    0.2380    0.0000 C   0  0
    0.7190    0.7480    0.0000 C   0  0
    0.0330    0.2900    0.0000 C   0  0
   -0.7410    0.5750    0.0000 C   0  0
   -1.3750    0.0470    0.0000 O   0  0
   -0.8810    1.3880    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <Source>
Internal

> <Source_Id>
38241

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Proline Betaine"

> <Canonical_Smiles>
CN1(C)CCCC1C(=O)O

> <MMDid>
42009

> <Molecular_Formula>
C7H14NO2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
144.102454

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    4.2380   -1.6500    0.0000 N   0  0
    4.2380   -0.8250    0.0000 C   0  0
    4.9520   -0.4120    0.0000 N   0  0
    3.5240   -0.4120    0.0000 C   0  0
    3.5240    0.4120    0.0000 C   0  0
    2.8090    0.8250    0.0000 C   0  0
    2.0940    0.4120    0.0000 C   0  0
    1.3100    0.6670    0.0000 N   0  0
    0.8250    0.0000    0.0000 C   0  0
    1.3100   -0.6670    0.0000 N   0  0
    2.0940   -0.4120    0.0000 C   0  0
    2.8090   -0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -0.8250    0.0000 O   0  0
    0.0000    0.8250    0.0000 O   0  0
   -0.8250    0.0000    0.0000 C   0  0
   -1.3100    0.6670    0.0000 N   0  0
   -2.0940    0.4120    0.0000 C   0  0
   -2.8090    0.8250    0.0000 C   0  0
   -3.5240    0.4120    0.0000 C   0  0
   -3.5240   -0.4120    0.0000 C   0  0
   -2.8090   -0.8250    0.0000 C   0  0
   -2.0940   -0.4120    0.0000 C   0  0
   -1.3100   -0.6670    0.0000 N   0  0
   -4.2380    0.8250    0.0000 C   0  0
   -4.9520    0.4120    0.0000 N   0  0
   -4.2380    1.6500    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 16 24  1  0
 17 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 20 25  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 25 27  2  0
M  END
> <Source>
Internal

> <Source_Id>
38253

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate"

> <Canonical_Smiles>
NC(=N)c1ccc2[nH]c(nc2c1)C(O)(O)c3nc4ccc(cc4[nH]3)C(=N)N

> <MMDid>
42010

> <Molecular_Formula>
C17H16N8O2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
8

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.139622

$$$$

  SciTegic01210911002D

 13 13  0  0  0  0            999 V2000
   -0.0550   -1.4910    0.0000 O   0  0
    0.6600   -1.0790    0.0000 C   0  0
    1.3740   -1.4910    0.0000 O   0  0
    0.6600   -0.2540    0.0000 C   0  0
    1.3740    0.1590    0.0000 C   0  0
    1.3740    0.9840    0.0000 C   0  0
    0.6600    1.3960    0.0000 C   0  0
   -0.0550    0.9840    0.0000 C   0  0
   -0.0550    0.1590    0.0000 C   0  0
   -0.7690   -0.2540    0.0000 O   0  0
   -1.4840    0.1590    0.0000 P   0  0
   -1.4840    0.9840    0.0000 O   0  0
   -2.1980   -0.2540    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <Source>
Internal

> <Source_Id>
38276

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-[(Dioxidophosphino)Oxy]Benzoate"

> <Canonical_Smiles>
OC(=O)c1ccccc1OP(=O)O

> <MMDid>
42011

> <Molecular_Formula>
C7H7O5P

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
202.003112

$$$$

  SciTegic01210911002D

 38 41  0  0  1  0            999 V2000
    4.8120   -0.1820    0.0000 C   0  0
    4.0580    0.1530    0.0000 C   0  0
    3.8860    0.9600    0.0000 N   0  0
    3.0660    1.0460    0.0000 C   0  0
    2.7300    0.2930    0.0000 S   0  0
    3.3430   -0.2590    0.0000 C   0  0
    3.2570   -1.0800    0.0000 C   0  0
    2.5030   -1.4150    0.0000 C   0  0
    2.4170   -2.2360    0.0000 O   0  0
    1.6640   -2.5720    0.0000 P   0  0
    1.9990   -3.3250    0.0000 O   0  0
    1.3280   -1.8180    0.0000 O   0  0
    0.9100   -2.9070    0.0000 O   0  0
    0.2420   -2.4220    0.0000 P   0  0
   -0.2420   -3.0900    0.0000 O   0  0
    0.7270   -1.7550    0.0000 O   0  0
   -0.4250   -1.9370    0.0000 O   0  0
   -0.3390   -1.1170    0.0000 C   0  0
   -1.0060   -0.6320    0.0000 C   0  0
   -1.0060    0.1930    0.0000 O   0  0
   -1.7910    0.4480    0.0000 C   0  0
   -2.2760   -0.2190    0.0000 C   0  0
   -3.1010   -0.2190    0.0000 O   0  0
   -1.7910   -0.8870    0.0000 C   0  0
   -2.0460   -1.6710    0.0000 O   0  0
   -2.0460    1.2330    0.0000 N   0  0
   -1.5610    1.9000    0.0000 C   0  0
   -2.0460    2.5680    0.0000 N   0  0
   -2.8300    2.3130    0.0000 C   0  0
   -3.5450    2.7250    0.0000 C   0  0
   -3.5450    3.5500    0.0000 N   0  0
   -4.2590    2.3130    0.0000 N   0  0
   -4.2590    1.4880    0.0000 C   0  0
   -3.5450    1.0750    0.0000 N   0  0
   -2.8300    1.4880    0.0000 C   0  0
    2.6530    1.7610    0.0000 C   0  0
    1.8280    1.7610    0.0000 O   0  0
    3.0660    2.4750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  6  2  0
  3  4  2  0
  4  5  1  0
  4 36  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 26 35  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 35  2  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 36 37  1  0
 36 38  2  0
M  END
> <Source>
Internal

> <Source_Id>
38289

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid"

> <Canonical_Smiles>
Cc1nc(sc1CCOP(=O)(O)OP(=O)(O)OCC2OC(C(O)C2O)n3cnc4c(N)ncnc34)C(=O)O

> <MMDid>
42012

> <Molecular_Formula>
C17H22N6O12P2S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.049169

$$$$

  SciTegic01210911002D

 44 51  0  0  1  0            999 V2000
    3.5620    0.0100    0.0000 C   0  0
    3.2560    0.8130    0.0000 C   0  0
    2.4760    1.2390    0.0000 C   0  0
    1.9030    1.8550    0.0000 C   0  0
    2.3470    2.5040    0.0000 C   0  0
    1.0970    1.5500    0.0000 C   0  0
    0.3980    1.9450    0.0000 C   0  0
   -0.2950    1.5920    0.0000 C   0  0
   -1.0410    1.9920    0.0000 C   0  0
   -1.6120    1.4070    0.0000 C   0  0
   -2.4540    1.5680    0.0000 C   0  0
   -2.7580    2.3390    0.0000 C   0  0
   -3.5740    2.4480    0.0000 C   0  0
   -4.0810    1.7970    0.0000 O   0  0
   -3.8820    3.2120    0.0000 O   0  0
   -1.2010    0.6590    0.0000 C   0  0
   -0.3670    0.7610    0.0000 N   0  0
    0.3990    0.0650    0.0000 Fe  0  0
   -0.2720   -0.7010    0.0000 N   0  0
   -0.0700   -1.5400    0.0000 C   0  0
    0.6250   -1.8120    0.0000 C   0  0
    1.1900   -1.3750    0.0000 C   0  0
    1.0350   -0.5340    0.0000 N   0  0
    2.1230   -0.6340    0.0000 C   0  0
    2.3440   -0.0990    0.0000 C   0  0
    2.0100    0.6040    0.0000 C   0  0
    1.0970    0.7550    0.0000 N   0  0
    1.6930   -0.2200    0.0000 C   0  0
    1.4470    0.4100    0.0000 C   0  0
    2.4720    0.3720    0.0000 C   0  0
    1.8940    1.0990    0.0000 C   0  0
    2.0060   -1.3040    0.0000 C   0  0
    1.9200   -2.0630    0.0000 O   0  0
   -0.6470   -2.0370    0.0000 C   0  0
   -1.3240   -1.5650    0.0000 C   0  0
   -1.7460   -2.2820    0.0000 C   0  0
   -1.4030   -3.0230    0.0000 C   0  0
   -2.0350   -3.5330    0.0000 C   0  0
   -2.8130   -3.2700    0.0000 O   0  0
   -1.8590   -4.3360    0.0000 O   0  0
   -1.0890   -0.7400    0.0000 C   0  0
   -1.5190   -0.0600    0.0000 C   0  0
   -0.0560   -2.7130    0.0000 C   0  0
   -1.1980    2.8450    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 26  2  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6 27  1  0
  7  8  2  0
  8  9  1  0
  8 17  1  0
  9 10  2  0
  9 44  1  0
 10 11  1  0
 10 16  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 18 19  1  0
 18 23  1  0
 18 27  1  0
 19 20  1  0
 19 41  1  0
 20 21  2  0
 20 34  1  0
 21 22  1  0
 22 23  2  0
 22 32  1  0
 23 24  1  0
 24 25  2  0
 24 28  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 28 30  1  0
 28 32  1  0
 30 31  1  0
 32 33  2  0
 34 35  2  0
 34 43  1  0
 35 36  1  0
 35 41  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  2  0
M  END
> <Source>
Internal

> <Source_Id>
38306

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Fe-Mesopone"

> <Canonical_Smiles>
CCc1c(C)c2C=C3C(=C(CCC(=O)O)C4=N3[Fe]56N7C(=CC8=N5C(=Cc1n26)C(C)(CC)C8=O)C(=C(CCC(=O)O)C7=C4)C)C

> <MMDid>
42013

> <Molecular_Formula>
C34H36FeN4O5

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
634.2081858

$$$$

  SciTegic01210911002D

 20 20  0  0  1  0            999 V2000
   -0.4290   -2.1450    0.0000 O   0  0
   -0.4290   -1.3200    0.0000 C   0  0
    0.2860   -0.9080    0.0000 C   0  0
    1.0000   -1.3200    0.0000 O   0  0
    0.2860   -0.0820    0.0000 C   0  0
    1.0000    0.3300    0.0000 C   0  0
    1.7150   -0.0820    0.0000 O   0  0
    2.4290    0.3300    0.0000 V   0  0
    2.0170    1.0440    0.0000 O   0  0
    2.8420   -0.3840    0.0000 O   0  0
    3.1440    0.7420    0.0000 O   0  0
   -0.4290    0.3300    0.0000 O   0  0
   -1.1430   -0.0820    0.0000 C   0  0
   -1.8580    0.3300    0.0000 O   0  0
   -1.8580    1.1550    0.0000 P   0  0
   -2.6830    1.1550    0.0000 O   0  0
   -1.0330    1.1550    0.0000 O   0  0
   -1.8580    1.9800    0.0000 O   0  0
   -1.1430   -0.9080    0.0000 C   0  0
   -1.8580   -1.3200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5 12  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 13 19  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 19 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
38317

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Alpha-D-Glucose-1-Phosphate-6-Vanadate"

> <Canonical_Smiles>
OC1C(O)C(CO[V](O)(O)O)OC(OP(=O)(O)O)C1O

> <MMDid>
42014

> <Molecular_Formula>
C6H15O12PV

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
1

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
359.9772798

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    2.6860   -0.1100    0.0000 O   0  0
    2.2730   -0.8250    0.0000 S   0  0
    1.8610   -1.5400    0.0000 O   0  0
    2.9880   -1.2380    0.0000 O   0  0
    1.5590   -0.4120    0.0000 C   0  0
    1.5590    0.4120    0.0000 C   0  0
    0.8440    0.8250    0.0000 C   0  0
    0.1300    0.4120    0.0000 C   0  0
    0.1300   -0.4120    0.0000 C   0  0
    0.8440   -0.8250    0.0000 C   0  0
   -0.5850   -0.8250    0.0000 C   0  0
   -1.2990   -0.4120    0.0000 C   0  0
   -1.2990    0.4120    0.0000 C   0  0
   -0.5850    0.8250    0.0000 C   0  0
   -0.5850    1.6500    0.0000 S   0  0
   -1.4100    1.6500    0.0000 O   0  0
    0.2400    1.6500    0.0000 O   0  0
   -0.5850    2.4750    0.0000 O   0  0
   -2.0140   -0.8250    0.0000 S   0  0
   -1.6010   -1.5400    0.0000 O   0  0
   -2.4260   -0.1100    0.0000 O   0  0
   -2.7280   -1.2380    0.0000 O   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 14  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
M  END
> <Source>
Internal

> <Source_Id>
38323

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Naphthalene Trisulfonate"

> <Canonical_Smiles>
OS(=O)(=O)c1ccc2c(cc(cc2c1)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42015

> <Molecular_Formula>
C10H8O9S3

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.933048

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
    1.1430   -2.3100    0.0000 N   0  0
    0.4290   -1.8980    0.0000 C   0  0
    0.4290   -1.0720    0.0000 C   0  0
   -0.2860   -0.6600    0.0000 C   0  0
   -0.2860    0.1650    0.0000 C   0  0
    0.4290    0.5780    0.0000 C   0  0
    0.4290    1.4020    0.0000 C   0  0
   -0.2860    1.8150    0.0000 C   0  0
   -1.0000    1.4020    0.0000 C   0  0
   -1.0000    0.5780    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
M  END
> <Source>
Internal

> <Source_Id>
38324

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"3-Phenylpropylamine"

> <Canonical_Smiles>
NCCCc1ccccc1

> <MMDid>
42016

> <Molecular_Formula>
C9H13N

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
135.104799

$$$$

  SciTegic01210911002D

 31 42  0  0  0  0            999 V2000
   -0.8020    2.1510    0.0000 O   0  0
   -0.3970    1.3860    0.0000 Mo  0  0
    0.0170    2.1900    0.0000 O   0  0
   -1.2320    1.2920    0.0000 O   0  0
   -1.1800    0.4110    0.0000 Mo  0  0
   -2.0300    0.2030    0.0000 O   0  0
   -1.8880    0.9360    0.0000 O   0  0
   -1.5810   -0.4090    0.0000 O   0  0
   -0.7870   -0.8560    0.0000 Mo  0  0
   -1.0660   -1.6830    0.0000 O   0  0
   -1.6000   -1.1470    0.0000 O   0  0
   -0.3180   -1.5660    0.0000 O   0  0
    0.6740   -1.0900    0.0000 Mo  0  0
    1.3360   -1.7620    0.0000 O   0  0
    1.5080   -0.6870    0.0000 O   0  0
    0.1830   -1.4610    0.0000 O   0  0
    0.8320   -0.6230    0.0000 Mo  0  0
    1.7630   -1.1770    0.0000 O   0  0
    0.7250   -1.6690    0.0000 O   0  0
    1.4250    0.1060    0.0000 O   0  0
    0.6890    0.7540    0.0000 Mo  0  0
    1.3450    1.3940    0.0000 O   0  0
    1.6200    0.7620    0.0000 O   0  0
    0.4400    1.5750    0.0000 O   0  0
    0.5000    0.1920    0.0000 O   0  0
   -0.0860    0.0790    0.0000 Mo  0  0
    0.2950    1.0080    0.0000 O   0  0
    0.7990   -0.1630    0.0000 O   0  0
   -0.7290   -0.1300    0.0000 O   0  0
   -0.3970    0.6420    0.0000 O   0  0
   -0.0570   -0.6580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2 24  1  0
  2 27  1  0
  2 30  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5 29  1  0
  5 30  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 29  1  0
  9 31  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 13 28  1  0
 13 31  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 17 25  1  0
 17 31  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 21 25  1  0
 21 30  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 26 31  1  0
M  END
> <Source>
Internal

> <Source_Id>
38326

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Heptamolybdate"

> <Canonical_Smiles>
O[Mo]123(O)O[Mo]45(O)(O)O[Mo]67(O)(O)O[Mo]89%10(O[Mo]%11(O)(O)(O[Mo]%12(O)(O)(O[Mo](O)(O)(O6)(O8%12)O479)O1%10%11)O2)O35

> <MMDid>
42017

> <Molecular_Formula>
H12Mo7O24

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
7

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1039.31953

$$$$

  SciTegic01210911002D

 52 57  0  0  1  0            999 V2000
    3.6410   -2.1020    0.0000 N   0  0
    2.9270   -2.5150    0.0000 C   0  0
    2.2120   -2.1020    0.0000 N   0  0
    1.4980   -2.5150    0.0000 C   0  0
    1.4980   -3.3400    0.0000 C   0  0
    0.7830   -3.7520    0.0000 N   0  0
    0.0690   -3.3400    0.0000 C   0  0
    0.0690   -2.5150    0.0000 C   0  0
    0.7830   -2.1020    0.0000 N   0  0
   -0.6460   -2.1020    0.0000 O   0  0
   -1.3600   -2.5150    0.0000 C   0  0
   -2.0750   -2.1020    0.0000 C   0  0
   -2.0750   -1.2770    0.0000 O   0  0
   -2.7890   -0.8650    0.0000 P   0  0
   -3.2020   -1.5790    0.0000 O   0  0
   -2.3770   -0.1500    0.0000 O   0  0
   -3.5040   -0.4520    0.0000 O   0  0
   -3.5040    0.3730    0.0000 Mg  0  0
   -4.3290    0.3730    0.0000 O   0  0
   -2.6790    0.3730    0.0000 O   0  0
   -3.5040    1.1980    0.0000 O   0  0
   -2.7890    1.6100    0.0000 P   0  0
   -3.2020    2.3250    0.0000 O   0  0
   -2.3770    0.8960    0.0000 O   0  0
   -2.0750    2.0230    0.0000 O   0  0
   -1.3600    1.6100    0.0000 C   0  0
   -0.6460    2.0230    0.0000 C   0  0
    0.0690    1.6100    0.0000 O   0  0
    0.7830    2.0230    0.0000 C   0  0
    1.4980    1.6100    0.0000 N   0  0
    2.2120    2.0230    0.0000 C   0  0
    2.2120    2.8480    0.0000 C   0  0
    1.4980    3.2600    0.0000 N   0  0
    0.7830    2.8480    0.0000 C   0  0
    0.0690    3.2600    0.0000 C   0  0
   -0.6460    2.8480    0.0000 C   0  0
   -1.3600    3.2600    0.0000 S   0  0
    0.0690    4.0850    0.0000 S   0  0
    0.7830    4.4980    0.0000 W   0  0
    2.9270    3.2600    0.0000 C   0  0
    2.9270    4.0850    0.0000 O   0  0
    3.6410    2.8480    0.0000 N   0  0
    3.6410    2.0230    0.0000 C   0  0
    2.9270    1.6100    0.0000 N   0  0
    4.3560    1.6100    0.0000 N   0  0
   -1.3600   -3.3400    0.0000 C   0  0
   -0.6460   -3.7520    0.0000 C   0  0
   -0.6460   -4.5770    0.0000 S   0  0
   -2.0750   -3.7520    0.0000 S   0  0
    2.2120   -3.7520    0.0000 C   0  0
    2.2120   -4.5770    0.0000 O   0  0
    2.9270   -3.3400    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2 52  1  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  5 50  1  0
  6  7  1  0
  7  8  1  0
  7 47  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 46  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 36  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 31 44  1  0
 32 33  1  0
 32 40  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 46 47  2  0
 46 49  1  0
 47 48  1  0
 50 51  2  0
 50 52  1  0
M  END
> <Source>
Internal

> <Source_Id>
38334

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tungstopterin Cofactor"

> <Canonical_Smiles>
NC1=NC2=C(NC3C(N2)OC(COP(=O)(O)O[Mg](O)(O)OP(=O)(O)OCC4OC5NC6=C(NC5C(=C4S)S[W])C(=O)NC(=N6)N)C(=C3S)S)C(=O)N1

> <MMDid>
42018

> <Molecular_Formula>
C20H27MgN10O14P2S4W

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
1

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1127.857807

$$$$

  SciTegic01210911002D

111121  0  0  1  0            999 V2000
   -7.9350   -2.2620    0.0000 C   0  0
   -7.1140   -2.2200    0.0000 N   0  0
   -6.5280   -1.6510    0.0000 C   0  0
   -6.8990   -0.8940    0.0000 C   0  0
   -7.6640   -0.5640    0.0000 C   0  0
   -8.3430   -1.0310    0.0000 C   0  0
   -8.0380    0.1770    0.0000 C   0  0
   -5.7440   -1.9920    0.0000 C   0  0
   -5.6680   -1.1440    0.0000 O   0  0
   -5.0520   -2.5290    0.0000 N   0  0
   -4.1760   -2.6420    0.0000 C   0  0
   -3.8870   -3.4970    0.0000 C   0  0
   -4.6350   -3.8820    0.0000 O   0  0
   -3.1760   -4.0710    0.0000 C   0  0
   -2.7860   -4.7140    0.0000 C   0  0
   -1.9450   -4.8070    0.0000 C   0  0
   -1.4060   -4.2610    0.0000 C   0  0
   -0.4860   -3.8140    0.0000 O   0  0
    0.1630   -3.0250    0.0000 C   0  0
   -0.1500   -2.2760    0.0000 C   0  0
   -0.1620   -1.4460    0.0000 C   0  0
    0.5390   -1.7230    0.0000 C   0  0
    1.3560   -1.9240    0.0000 C   0  0
    2.2400   -1.6400    0.0000 O   0  0
    2.9840   -0.9170    0.0000 C   0  0
    2.7560   -1.2490    0.0000 C   0  0
    3.2880   -0.2900    0.0000 C   0  0
    3.1600    0.6680    0.0000 C   0  0
    2.3240    0.3640    0.0000 C   0  0
    2.0800   -0.4800    0.0000 C   0  0
    1.2480   -0.3540    0.0000 Cl  0  0
    2.5420    1.6900    0.0000 C   0  0
    3.4560    1.2510    0.0000 O   0  0
    4.5470    0.9120    0.0000 C   0  0
    4.8930    0.1440    0.0000 C   0  0
    5.7230   -0.0380    0.0000 C   0  0
    6.5080   -0.3920    0.0000 C   0  0
    5.9390   -0.8830    0.0000 N   0  0
    6.2280    0.6060    0.0000 C   0  0
    7.0510    0.5830    0.0000 O   0  0
    5.9630    1.3690    0.0000 C   0  0
    6.6760    1.7620    0.0000 C   0  0
    5.1690    1.5040    0.0000 O   0  0
    1.2940    2.0870    0.0000 C   0  0
    0.5830    2.1330    0.0000 N   0  0
    0.9240    2.3810    0.0000 C   0  0
    1.1330    3.2210    0.0000 O   0  0
    0.1520    2.1200    0.0000 C   0  0
   -0.5220    1.3210    0.0000 N   0  0
   -0.8630    0.2600    0.0000 C   0  0
   -1.3260    1.0880    0.0000 O   0  0
   -0.7170   -0.7210    0.0000 C   0  0
   -1.4240   -0.5690    0.0000 N   0  0
   -2.2200   -0.5240    0.0000 C   0  0
   -1.7620    0.0400    0.0000 O   0  0
   -2.8980   -0.3650    0.0000 C   0  0
   -2.6380    0.6810    0.0000 C   0  0
   -2.2320    1.7040    0.0000 C   0  0
   -1.4280    1.9470    0.0000 N   0  0
   -2.8290    2.6260    0.0000 O   0  0
   -3.4890   -1.0300    0.0000 N   0  0
   -3.9810   -1.7710    0.0000 C   0  0
   -4.6890   -1.4110    0.0000 O   0  0
   -0.7180    3.1900    0.0000 C   0  0
   -0.9060    4.0080    0.0000 C   0  0
   -1.6920    4.3260    0.0000 C   0  0
   -2.3360    3.8010    0.0000 C   0  0
   -3.1560    3.8670    0.0000 O   0  0
   -2.1950    2.9950    0.0000 C   0  0
   -1.5540    2.8050    0.0000 C   0  0
   -2.6170    2.1110    0.0000 C   0  0
   -3.3390    2.5780    0.0000 C   0  0
   -2.3380    2.5240    0.0000 O   0  0
   -4.0800    2.2140    0.0000 C   0  0
   -4.1260    1.4200    0.0000 C   0  0
   -4.9840    1.3600    0.0000 O   0  0
   -3.4300    0.9980    0.0000 C   0  0
   -2.6170    1.3460    0.0000 C   0  0
   -1.9710    0.7330    0.0000 C   0  0
   -0.8360    0.7170    0.0000 N   0  0
    0.3640    1.1200    0.0000 C   0  0
    0.1720    0.2770    0.0000 O   0  0
   -3.1140    0.2850    0.0000 C   0  0
   -3.7970   -0.3330    0.0000 O   0  0
   -4.0380    0.2920    0.0000 O   0  0
    1.2100   -2.7120    0.0000 C   0  0
    2.3170   -2.4390    0.0000 O   0  0
    3.3590   -1.9340    0.0000 C   0  0
    3.9160   -2.5330    0.0000 O   0  0
    4.7340   -2.4140    0.0000 C   0  0
    5.5640   -2.3130    0.0000 C   0  0
    5.7940   -3.0900    0.0000 O   0  0
    5.0300   -1.6480    0.0000 C   0  0
    5.2000   -0.8600    0.0000 O   0  0
    4.5410   -1.0270    0.0000 C   0  0
    4.1150   -0.4100    0.0000 O   0  0
    3.7580   -1.0460    0.0000 C   0  0
    3.8690    0.1840    0.0000 O   0  0
    3.9570    1.3330    0.0000 C   0  0
    4.5850    1.8380    0.0000 C   0  0
    4.5860    2.6540    0.0000 C   0  0
    4.8090    3.4570    0.0000 C   0  0
    5.4280    2.5380    0.0000 N   0  0
    3.8390    3.0350    0.0000 C   0  0
    3.4540    3.7700    0.0000 O   0  0
    3.1540    2.6180    0.0000 C   0  0
    2.3520    2.8730    0.0000 C   0  0
    3.2010    1.8260    0.0000 O   0  0
   -1.8060   -3.4850    0.0000 C   0  0
   -1.1010   -3.0890    0.0000 Cl  0  0
   -2.6600   -3.3940    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 62  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14111  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17109  2  0
 18 19  1  0
 19 20  1  0
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 20 21  2  0
 21 22  1  0
 21 52  1  0
 22 23  2  0
 23 24  1  0
 23 86  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 32  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 32 44  1  0
 33 34  1  0
 34 35  1  0
 34 43  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 44 45  1  0
 44 81  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 64  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 56 61  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 61 62  1  0
 62 63  2  0
 64 65  1  0
 64 70  2  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 78  2  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 75 76  1  0
 75 77  2  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 83  1  0
 80 81  1  0
 81 82  2  0
 83 84  1  0
 83 85  2  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 88 97  1  0
 89 90  1  0
 90 91  1  0
 90 93  1  0
 91 92  1  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 99108  1  0
100101  1  0
101102  1  0
101103  1  0
101104  1  0
104105  1  0
104106  1  0
106107  1  0
106108  1  0
109110  1  0
109111  1  0
M  END
> <Source>
Internal

> <Source_Id>
38336

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"4-Epi-Vancosaminyl Derivative of Vancomycin"

> <Canonical_Smiles>
CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC6CC(C)(N)C(O)C(C)O6)C7NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9C(NC7=O)C(=O)O)c3OC%10OC(CO)C(O)C(O)C%10OC%11CC(C)(N)C(O)C
(C)O%11)c(Cl)c2

> <MMDid>
42019

> <Molecular_Formula>
C73H88Cl2N10O26

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
73

> <N_Count>
10

> <O_Count>
26

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1590.52483542

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   -0.4440   -2.5600    0.0000 C   0  0
   -0.4440   -1.7350    0.0000 C   0  0
    0.2710   -1.3230    0.0000 C   0  0
    0.9860   -1.7350    0.0000 F   0  0
    0.2710   -0.4980    0.0000 C   0  0
    0.9860   -0.0850    0.0000 O   0  0
    1.7000   -0.4980    0.0000 C   0  0
    1.7000   -1.3230    0.0000 C   0  0
    2.4140   -1.7350    0.0000 C   0  0
    3.1290   -1.3230    0.0000 C   0  0
    3.1290   -0.4980    0.0000 C   0  0
    2.4140   -0.0850    0.0000 C   0  0
    3.8430   -0.0850    0.0000 C   0  0
    3.8430    0.7400    0.0000 N   0  0
    4.5580   -0.4980    0.0000 N   0  0
   -0.4440   -0.0850    0.0000 N   0  0
   -1.1580   -0.4980    0.0000 C   0  0
   -1.8720   -0.0850    0.0000 O   0  0
   -1.8720    0.7400    0.0000 C   0  0
   -1.1580    1.1520    0.0000 C   0  0
   -1.1580    1.9770    0.0000 C   0  0
   -1.8720    2.3900    0.0000 C   0  0
   -2.5870    1.9770    0.0000 C   0  0
   -2.5870    1.1520    0.0000 C   0  0
   -3.3010    2.3900    0.0000 C   0  0
   -4.0160    1.9770    0.0000 N   0  0
   -3.3010    3.2150    0.0000 N   0  0
   -1.1580   -1.3230    0.0000 C   0  0
   -1.8720   -1.7350    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2 28  2  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5 16  1  0
  6  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  2  0
 17 18  1  0
 17 28  1  0
 18 19  1  0
 19 20  1  0
 19 24  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 28 29  1  0
M  END
> <Source>
Internal

> <Source_Id>
38337

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"ZK-805623"

> <Canonical_Smiles>
Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=N)N)c1F

> <MMDid>
42020

> <Molecular_Formula>
C20H17F2N5O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
2

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
397.1350314

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0
    0.7140   -2.0620    0.0000 C   0  0
    0.7140   -1.2380    0.0000 C   0  0
    0.0000   -0.8250    0.0000 C   0  0
   -0.7140   -1.2380    0.0000 C   0  0
   -0.7140   -2.0620    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
   -0.8250    0.0000    0.0000 C   0  0
   -1.2380    0.7140    0.0000 C   0  0
   -2.0620    0.7140    0.0000 C   0  0
   -2.4750    0.0000    0.0000 C   0  0
   -2.0620   -0.7140    0.0000 C   0  0
   -1.2380   -0.7140    0.0000 C   0  0
    0.8250    0.0000    0.0000 C   0  0
    1.2380   -0.7140    0.0000 C   0  0
    2.0620   -0.7140    0.0000 C   0  0
    2.4750    0.0000    0.0000 C   0  0
    2.0620    0.7140    0.0000 C   0  0
    1.2380    0.7140    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.7140    1.2380    0.0000 C   0  0
    0.7140    2.0620    0.0000 C   0  0
    0.0000    2.4750    0.0000 C   0  0
   -0.7140    2.0620    0.0000 C   0  0
   -0.7140    1.2380    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  5  6  1  0
  7  8  1  0
  7 14  1  0
  7 20  1  0
  8  9  1  0
  8 13  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 21  1  0
 20 25  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
M  END
> <Source>
Internal

> <Source_Id>
38340

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetraphenyl-Arsonium"

> <Canonical_Smiles>
c1ccc(cc1)[AsH](c2ccccc2)(c3ccccc3)c4ccccc4

> <MMDid>
42021

> <Molecular_Formula>
C24H21As

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.0859214

$$$$

  SciTegic01210911002D

 18 20  0  0  1  0            999 V2000
    2.6290   -1.4600    0.0000 O   0  0
    1.8760   -1.7950    0.0000 C   0  0
    1.2080   -1.3100    0.0000 C   0  0
    1.2080   -0.4860    0.0000 O   0  0
    0.4240   -0.2310    0.0000 C   0  0
   -0.0610   -0.8980    0.0000 C   0  0
   -0.8860   -0.8980    0.0000 O   0  0
    0.4240   -1.5650    0.0000 C   0  0
    0.1690   -2.3500    0.0000 O   0  0
    0.1690    0.5540    0.0000 N   0  0
    0.6540    1.2220    0.0000 C   0  0
    0.1690    1.8890    0.0000 N   0  0
   -0.6160    1.6340    0.0000 C   0  0
   -1.3300    2.0460    0.0000 C   0  0
   -2.0450    1.6340    0.0000 N   0  0
   -2.0450    0.8090    0.0000 C   0  0
   -1.3300    0.3960    0.0000 N   0  0
   -0.6160    0.8090    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10 11  1  0
 10 18  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 18  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END
> <Source>
Internal

> <Source_Id>
38345

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Purine Riboside"

> <Canonical_Smiles>
OCC1OC(C(O)C1O)n2cnc3cncnc23

> <MMDid>
42022

> <Molecular_Formula>
C10H12N4O4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
252.085856

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    2.7230   -1.4230    0.0000 N   0  0
    2.7230   -0.5980    0.0000 C   0  0
    3.4380   -0.1850    0.0000 N   0  0
    2.0090   -0.1850    0.0000 C   0  0
    2.0090    0.6400    0.0000 C   0  0
    1.2940    1.0520    0.0000 C   0  0
    0.5800    0.6400    0.0000 C   0  0
   -0.2050    0.8950    0.0000 N   0  0
   -0.6900    0.2270    0.0000 C   0  0
   -0.2050   -0.4400    0.0000 N   0  0
    0.5800   -0.1850    0.0000 C   0  0
    1.2940   -0.5980    0.0000 C   0  0
   -1.5150    0.2270    0.0000 C   0  0
   -1.9270    0.9420    0.0000 C   0  0
   -2.7520    0.9420    0.0000 C   0  0
   -3.1650    0.2270    0.0000 C   0  0
   -2.7520   -0.4870    0.0000 N   0  0
   -1.9270   -0.4870    0.0000 C   0  0
   -1.5150   -1.2020    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  2  0
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
> <Source>
Internal

> <Source_Id>
38347

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1ccc2nc([nH]c2c1)C3=CC=CNC3=O

> <MMDid>
42023

> <Molecular_Formula>
C13H11N5O

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
5

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.09636

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.5830   -0.5830    0.0000 F   0  0
    0.0000    0.0000    0.0000 Al  0  0
   -0.5830   -0.5830    0.0000 F   0  0
    0.5830    0.5830    0.0000 F   0  0
   -0.5830    0.5830    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
38348

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrafluoroaluminate Ion"

> <Canonical_Smiles>
F[Al](F)(F)F

> <MMDid>
42024

> <Molecular_Formula>
AlF4

> <H_Count>
0

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
1

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
102.97515124

$$$$

  SciTegic01210911002D

 12 13  0  0  0  0            999 V2000
    2.0350   -0.7140    0.0000 N   0  0
    1.6230    0.0000    0.0000 C   0  0
    2.0350    0.7140    0.0000 N   0  0
    0.7980    0.0000    0.0000 C   0  0
    0.3130    0.6670    0.0000 S   0  0
   -0.4720    0.4120    0.0000 C   0  0
   -1.1860    0.8250    0.0000 C   0  0
   -1.9010    0.4120    0.0000 C   0  0
   -1.9010   -0.4120    0.0000 C   0  0
   -1.1860   -0.8250    0.0000 C   0  0
   -0.4720   -0.4120    0.0000 C   0  0
    0.3130   -0.6670    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  1  0
  6  7  1  0
  6 11  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
M  END
> <Source>
Internal

> <Source_Id>
38350

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Benzo[B]Thiophene-2-Carboxamidine"

> <Canonical_Smiles>
NC(=N)c1cc2ccccc2s1

> <MMDid>
42025

> <Molecular_Formula>
C9H8N2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
176.040819

$$$$

  SciTegic01210911002D

  8  7  0  0  0  0            999 V2000
   -1.3870    0.0250    0.0000 C   0  0
   -0.5860    0.2230    0.0000 N   0  0
   -0.7840    1.0240    0.0000 C   0  0
   -0.3880   -0.5780    0.0000 C   0  0
    0.2140    0.4210    0.0000 C   0  0
    0.7860   -0.1730    0.0000 C   0  0
    0.5580   -0.9660    0.0000 O   0  0
    1.5870    0.0250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <Source>
Internal

> <Source_Id>
38357

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Trimethyl Glycine"

> <Canonical_Smiles>
CN(C)(C)CC(=O)O

> <MMDid>
42026

> <Molecular_Formula>
C5H12NO2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
118.086804

$$$$

  SciTegic01210911002D

 33 34  0  0  1  0            999 V2000
    4.1390   -3.5110    0.0000 C   0  0
    4.1390   -2.6860    0.0000 C   0  0
    4.8530   -2.2740    0.0000 O   0  0
    3.4240   -2.2740    0.0000 O   0  0
    2.7100   -2.6860    0.0000 C   0  0
    1.9950   -2.2740    0.0000 C   0  0
    1.9950   -1.4490    0.0000 C   0  0
    1.2810   -1.0360    0.0000 S   0  0
    0.5660   -1.4490    0.0000 C   0  0
   -0.2590   -1.4490    0.0000 C   0  0
   -0.8420   -0.8650    0.0000 N   0  0
   -0.6280   -0.0680    0.0000 C   0  0
    0.1680    0.1450    0.0000 O   0  0
   -1.2120    0.5150    0.0000 C   0  0
   -0.9980    1.3120    0.0000 C   0  0
   -1.5820    1.8950    0.0000 C   0  0
   -1.3680    2.6920    0.0000 C   0  0
   -1.9520    3.2760    0.0000 C   0  0
   -1.7380    4.0720    0.0000 N   0  0
   -2.3210    4.6560    0.0000 C   0  0
   -3.1180    4.4420    0.0000 O   0  0
   -2.1080    5.4530    0.0000 C   0  0
   -2.6910    6.0360    0.0000 N   0  0
   -2.7480    3.0620    0.0000 C   0  0
   -2.9620    2.2650    0.0000 O   0  0
   -3.3320    3.6450    0.0000 O   0  0
   -0.2590   -2.2740    0.0000 C   0  0
   -0.8420   -2.8570    0.0000 O   0  0
    0.5660   -2.2740    0.0000 N   0  0
    1.2810   -2.6860    0.0000 C   0  0
    1.2810   -3.5110    0.0000 C   0  0
    1.9950   -3.9240    0.0000 O   0  0
    0.5660   -3.9240    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 30  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 29  1  0
 10 11  1  0
 10 27  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 24  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <Source>
Internal

> <Source_Id>
38377

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate"

> <Canonical_Smiles>
CC(=O)OCC1CSC2C(NC(=O)CCCCC(NC(=O)CN)C(=O)O)C(=O)N2C1C(=O)O

> <MMDid>
42027

> <Molecular_Formula>
C19H28N4O9S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.157702

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0
    0.0000    0.0000    0.0000 Mo  0  0
    0.7140   -0.4120    0.0000 O   0  0
   -0.7140   -0.4120    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <Source>
Internal

> <Source_Id>
38381

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Mo(Vi)(=O)(Oh)2 Cluster"

> <Canonical_Smiles>
O[Mo](O)O

> <MMDid>
42028

> <Molecular_Formula>
H3MoO3

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
142.91503

$$$$

  SciTegic01210911002D

 40 43  0  0  1  0            999 V2000
    0.1690   -4.5960    0.0000 N   0  0
    0.1690   -3.7710    0.0000 C   0  0
    0.8840   -3.3580    0.0000 N   0  0
    0.8840   -2.5330    0.0000 C   0  0
    0.1690   -2.1210    0.0000 N   0  0
   -0.5450   -2.5330    0.0000 C   0  0
   -1.3300   -2.2780    0.0000 N   0  0
   -1.8150   -2.9460    0.0000 C   0  0
   -1.3300   -3.6130    0.0000 N   0  0
   -0.5450   -3.3580    0.0000 C   0  0
   -1.5850   -1.4940    0.0000 C   0  0
   -1.1000   -0.8260    0.0000 O   0  0
   -1.5850   -0.1590    0.0000 C   0  0
   -1.3300    0.6260    0.0000 C   0  0
   -0.5230    0.7970    0.0000 O   0  0
   -0.2680    1.5820    0.0000 P   0  0
   -1.0530    1.8370    0.0000 O   0  0
    0.5170    1.3270    0.0000 O   0  0
   -0.0130    2.3670    0.0000 O   0  0
    0.7940    2.5380    0.0000 P   0  0
    0.6220    3.3450    0.0000 O   0  0
    0.9650    1.7310    0.0000 O   0  0
    1.6010    2.7100    0.0000 O   0  0
    2.1530    2.0970    0.0000 C   0  0
    2.9600    2.2680    0.0000 C   0  0
    3.5730    1.7160    0.0000 O   0  0
    4.2870    2.1290    0.0000 C   0  0
    5.0410    1.7930    0.0000 O   0  0
    4.1160    2.9360    0.0000 C   0  0
    4.6680    3.5490    0.0000 O   0  0
    3.2950    3.0220    0.0000 C   0  0
    2.8830    3.7360    0.0000 O   0  0
   -2.3700   -0.4140    0.0000 C   0  0
   -3.0370    0.0710    0.0000 O   0  0
   -2.3700   -1.2390    0.0000 C   0  0
   -3.0370   -1.7240    0.0000 O   0  0
   -3.7910   -1.3880    0.0000 P   0  0
   -4.1260   -2.1420    0.0000 O   0  0
   -3.4550   -0.6340    0.0000 O   0  0
   -4.5440   -1.0520    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2 10  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6 10  1  0
  7  8  1  0
  7 11  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 35  1  0
 12 13  1  0
 13 14  1  0
 13 33  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 31  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  2  0
M  END
> <Source>
Internal

> <Source_Id>
38384

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2'-Monophosphoadenosine-5'-Diphosphoribose"

> <Canonical_Smiles>
Nc1ncnc2c1ncn2C3OC(COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O)C(O)C3OP(=O)(O)O

> <MMDid>
42029

> <Molecular_Formula>
C15H24N5O17P3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
639.038011

$$$$

  SciTegic01210911002D

 25 29  0  0  1  0            999 V2000
   -0.5730    2.0590    0.0000 C   0  0
   -0.4880    1.2220    0.0000 N   0  0
    0.2350    0.8060    0.0000 C   0  0
    0.0560   -0.0880    0.0000 C   0  0
   -0.4750   -0.5320    0.0000 C   0  0
   -0.4750   -1.3100    0.0000 C   0  0
    0.3530   -1.6570    0.0000 O   0  0
    0.8710   -1.0440    0.0000 C   0  0
    1.7080   -0.9270    0.0000 C   0  0
    2.5810   -0.7850    0.0000 O   0  0
    1.9780   -0.1410    0.0000 C   0  0
    1.4930    0.5120    0.0000 C   0  0
    0.5680    0.2940    0.0000 C   0  0
   -0.2570    0.7850    0.0000 C   0  0
   -1.1430    0.8190    0.0000 C   0  0
   -1.1900   -0.0470    0.0000 C   0  0
   -1.8820    0.4450    0.0000 O   0  0
   -1.9070   -0.4640    0.0000 C   0  0
   -1.9670   -1.2380    0.0000 C   0  0
   -1.2680   -1.7030    0.0000 C   0  0
   -1.6350   -2.4970    0.0000 O   0  0
    0.4090   -0.4210    0.0000 C   0  0
    0.3260    1.6720    0.0000 C   0  0
    1.1470    1.7490    0.0000 C   0  0
    1.5350    2.4910    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2 15  1  0
  2 23  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 16  1  0
  5 22  1  0
  6  7  1  0
  6 20  1  0
  7  8  1  0
  8  9  1  0
  8 22  2  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 22  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 23 24  1  0
 24 25  2  0
M  END
> <Source>
Internal

> <Source_Id>
38392

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"N-Methylnaloxonium"

> <Canonical_Smiles>
CN1(CC=C)CCC23C4Oc5c(O)ccc(CC1C2(O)CCC4=O)c35

> <MMDid>
42030

> <Molecular_Formula>
C20H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.170534

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    3.3140   -1.7680    0.0000 N   0  0
    3.3140   -0.9430    0.0000 C   0  0
    4.0280   -0.5300    0.0000 N   0  0
    2.5990   -0.5300    0.0000 C   0  0
    2.5990    0.2950    0.0000 C   0  0
    1.8850    0.7070    0.0000 C   0  0
    1.1700    0.2950    0.0000 C   0  0
    0.3860    0.5500    0.0000 N   0  0
   -0.0990   -0.1180    0.0000 C   0  0
    0.3860   -0.7850    0.0000 C   0  0
    1.1700   -0.5300    0.0000 C   0  0
    1.8850   -0.9430    0.0000 C   0  0
   -0.9240   -0.1180    0.0000 C   0  0
   -1.3370    0.5970    0.0000 C   0  0
   -2.1620    0.5970    0.0000 C   0  0
   -2.5740    1.3110    0.0000 C   0  0
   -2.1620    2.0260    0.0000 C   0  0
   -1.3370    2.0260    0.0000 O   0  0
   -2.5740    2.7400    0.0000 O   0  0
   -2.5740   -0.1180    0.0000 C   0  0
   -2.1620   -0.8320    0.0000 C   0  0
   -2.5740   -1.5470    0.0000 Br  0  0
   -1.3370   -0.8320    0.0000 C   0  0
   -0.9240   -1.5470    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4 12  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7 11  2  0
  8  9  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 23  2  0
 14 15  2  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
38426

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"CRA_9678"

> <Canonical_Smiles>
NC(=N)c1ccc2[nH]c(cc2c1)c3cc(CC(=O)O)cc(Br)c3O

> <MMDid>
42031

> <Molecular_Formula>
C17H14BrN3O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
387.0218546

$$$$

  SciTegic01210911002D

 13 12  0  0  1  0            999 V2000
    9.4650    0.2960    0.0000 O   0  0
    8.5990   -1.2040    0.0000 O   0  0
    3.9030   -1.0700    0.0000 O   0  0
    2.9030    0.6620    0.0000 O   0  0
    2.5370   -0.7040    0.0000 O   0  0
    7.7330    1.2960    0.0000 N   0  0
    6.8670   -0.2040    0.0000 C   0  0
    7.7330    0.2960    0.0000 C   0  0  1  0  0  0
    6.0010    0.2960    0.0000 C   0  0
    5.1350   -0.2040    0.0000 C   0  0
    8.5990   -0.2040    0.0000 C   0  0
    4.2690    0.2960    0.0000 C   0  0
    3.4030   -0.2040    0.0000 B   0  0
  1 11  1  0
  2 11  2  0
  3 13  1  0
  4 13  1  0
  5 13  1  0
  8  6  1  6
  7  8  1  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
 10 12  2  0
 12 13  1  0
M  END
> <Source>
Internal

> <Source_Id>
38438

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID"

> <Canonical_Smiles>
N[C@@H](CC\C=C\B(O)(O)O)C(=O)O

> <MMDid>
42032

> <Molecular_Formula>
C6H13BNO5

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
6

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
189.092311

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    4.6660   -4.7080    0.0000 N   0  0  0  0  0  5
    4.6660   -1.7080    0.0000 N   0  0
    8.9960    4.7920    0.0000 N   0  0  0  0  0  5
    3.8000   -3.2080    0.0000 C   0  0
    2.9060   -2.6740    0.0000 C   0  0
    3.8000   -4.2080    0.0000 C   0  0
    2.0000   -3.1880    0.0000 C   0  0
    2.9060   -4.7430    0.0000 C   0  0
    2.0000   -4.2290    0.0000 C   0  0
    4.6660   -2.7080    0.0000 C   0  0
    5.5320   -3.2080    0.0000 C   0  0
    5.5320   -4.2080    0.0000 C   0  0
    5.5320   -1.2080    0.0000 C   0  0
    5.5320   -0.2080    0.0000 C   0  0
    6.3980    0.2920    0.0000 C   0  0
    6.3980    1.2920    0.0000 C   0  0
    7.2640    1.7920    0.0000 C   0  0
    7.2640    2.7920    0.0000 C   0  0
    6.4260   -2.6740    0.0000 C   0  0
    6.4260   -4.7430    0.0000 C   0  0
    8.1300    3.2920    0.0000 C   0  0
    7.3320   -3.1880    0.0000 C   0  0
    7.3320   -4.2290    0.0000 C   0  0
    8.1300    4.2920    0.0000 C   0  0
  1  6  2  0
  1 12  1  0
  2 10  1  0
  2 13  1  0
  3 24  1  0
  4  5  1  0
  4  6  1  0
  4 10  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 19  1  0
 12 20  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 21 24  1  0
 22 23  1  0
M  END
> <Source>
Internal

> <Source_Id>
38463

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM"

> <Canonical_Smiles>
[NH4]CCCCCCCCNc1c2CCCCc2[nH2]c3ccccc13

> <MMDid>
42033

> <Molecular_Formula>
C21H35N3

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
329.283097

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    2.0000   -2.0000    0.0000 Br  0  0
    7.1960   -1.0000    0.0000 N   0  0
    6.3300    0.5000    0.0000 N   0  0
    8.1420   -0.6950    0.0000 N   0  0
    6.3300   -2.5000    0.0000 N   0  0
    8.1420   -2.3050    0.0000 N   0  0
    5.4640    4.0000    0.0000 N   0  0
    6.3300   -0.5000    0.0000 C   0  0
    5.4640   -2.0000    0.0000 C   0  0
    5.4640   -1.0000    0.0000 C   0  0
    7.1960   -2.0000    0.0000 C   0  0
    5.4640    1.0000    0.0000 C   0  0
    4.5980   -2.5000    0.0000 C   0  0
    5.4640    2.0000    0.0000 C   0  0
    8.7260   -1.5000    0.0000 C   0  0
    3.7320   -2.0000    0.0000 C   0  0
    4.5980   -3.5000    0.0000 C   0  0
    4.5980    2.5000    0.0000 C   0  0
    6.3300    2.5000    0.0000 C   0  0
    2.8660   -2.5000    0.0000 C   0  0
    3.7320   -4.0000    0.0000 C   0  0
    2.8660   -3.5000    0.0000 C   0  0
    4.5980    3.5000    0.0000 C   0  0
    6.3300    3.5000    0.0000 C   0  0
  1 20  1  0
  2  4  1  0
  2  8  1  0
  2 11  2  0
  3  8  1  0
  3 12  1  0
  4 15  1  0
  5  9  2  0
  5 11  1  0
  6 11  1  0
  6 15  2  0
  7 23  2  0
  7 24  1  0
  8 10  2  0
  9 10  1  0
  9 13  1  0
 12 14  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 16 20  1  0
 17 21  2  0
 18 23  1  0
 19 24  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
Internal

> <Source_Id>
38501

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"TRIAZOLOPYRIMIDINE"

> <Canonical_Smiles>
Brc1cccc(c1)C2=NC3=N(NC=N3)C(=C2)NCc4ccncc4

> <MMDid>
42034

> <Molecular_Formula>
C17H14BrN6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.0463316

$$$$

  SciTegic01210911002D

 33 35  0  0  1  0            999 V2000
    9.7940   -2.0000    0.0000 Cl  0  0
   15.8560   -0.5000    0.0000 Cl  0  0
    5.0980    0.8660    0.0000 F   0  0
    4.0980   -0.8660    0.0000 F   0  0
    8.0620    1.0000    0.0000 O   0  0
   10.6600   -1.5000    0.0000 O   0  0
    2.8660   -1.0000    0.0000 O   0  0
    8.0620    0.0000    0.0000 N   0  0
   11.5260    0.0000    0.0000 N   0  0
    6.3300    0.0000    0.0000 N   0  0
    2.8660    0.0000    0.0000 N   0  0
   12.3920   -0.5000    0.0000 C   0  0  1  0  0  0
    8.9280   -0.5000    0.0000 C   0  0
    5.4640   -0.5000    0.0000 C   0  0
    9.7940    0.0000    0.0000 C   0  0
    4.5980    0.0000    0.0000 C   0  0
    7.1960   -0.5000    0.0000 C   0  0
   13.2580    0.0000    0.0000 C   0  0
   10.6600   -0.5000    0.0000 C   0  0
    3.7320    0.5000    0.0000 C   0  0
   12.3920   -1.5000    0.0000 C   0  0
    8.9280   -1.5000    0.0000 C   0  0
    7.1960   -1.5000    0.0000 C   0  0
    8.0620   -2.0000    0.0000 C   0  0
   14.1240   -0.5000    0.0000 C   0  0
   13.2580    1.0000    0.0000 C   0  0
    3.7320    1.5000    0.0000 C   0  0
   14.9900    0.0000    0.0000 C   0  0
   14.1240    1.5000    0.0000 C   0  0
    2.0000    0.5000    0.0000 C   0  0
    2.8660    2.0000    0.0000 C   0  0
   14.9900    1.0000    0.0000 C   0  0
    2.0000    1.5000    0.0000 C   0  0
  1 22  1  0
  2 28  1  0
  3 16  1  0
  4 16  1  0
  5  8  1  0
  6 19  2  0
  7 11  1  0
  8 13  2  0
  8 17  1  0
  9 12  1  0
  9 19  1  0
 10 14  1  0
 10 17  1  0
 11 20  2  0
 11 30  1  0
 12 18  1  0
 12 21  1  1
 13 15  1  0
 13 22  1  0
 14 16  1  0
 15 19  1  0
 16 20  1  0
 17 23  2  0
 18 25  2  0
 18 26  1  0
 20 27  1  0
 22 24  2  0
 23 24  1  0
 25 28  1  0
 26 29  2  0
 27 31  2  0
 28 32  2  0
 29 32  1  0
 30 33  2  0
 31 33  1  0
M  END
> <Source>
Internal

> <Source_Id>
38540

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE"

> <Canonical_Smiles>
C[C@@H](NC(=O)CC1=N(O)C(=CC=C1Cl)NCC(F)(F)C2=N(O)C=CC=C2)c3cccc(Cl)c3

> <MMDid>
42035

> <Molecular_Formula>
C22H22Cl2F2N4O3

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
498.10370282

$$$$

  SciTegic01210911002D

 16 15  0  0  1  0            999 V2000
    6.0010   -0.4050    0.0000 P   0  0
    6.8670    0.0950    0.0000 O   0  0
    5.1350   -0.9050    0.0000 O   0  0
    8.5990    1.0950    0.0000 O   0  0
   10.3310    0.0950    0.0000 O   0  0
    5.5010    0.4610    0.0000 O   0  0
    6.5010   -1.2710    0.0000 O   0  0
   11.1970   -1.4050    0.0000 O   0  0
    2.5370   -0.4050    0.0000 N   0  0  0  0  0  5
    8.5990    0.0950    0.0000 C   0  0  2  0  0  0
    7.7330   -0.4050    0.0000 C   0  0
    9.4650   -0.4050    0.0000 C   0  0
    4.2690   -0.4050    0.0000 C   0  0
    3.4030   -0.9050    0.0000 C   0  0
   11.1970   -0.4050    0.0000 C   0  0
   12.0630    0.0950    0.0000 C   0  0
  1  2  1  0
  1  3  1  6
  1  6  1  1
  1  7  2  0
  2 11  1  0
  3 13  1  0
 10  4  1  1
  5 12  1  0
  5 15  1  0
  8 15  2  0
  9 14  1  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 15 16  1  0
M  END
> <Source>
Internal

> <Source_Id>
38545

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE"

> <Canonical_Smiles>
CC(=O)OC[C@H](O)COP(=O)(O)OCC[NH4]

> <MMDid>
42036

> <Molecular_Formula>
C7H18NO7P

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.082091

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    3.0000   -3.5950    0.0000 S   0  0
    4.0000   -3.5950    0.0000 O   0  0
    2.0000   -3.5950    0.0000 O   0  0
    3.8660    1.9050    0.0000 N   0  0
    3.0000   -4.5950    0.0000 N   0  0
    3.8660    0.9050    0.0000 C   0  0
    3.0000    0.4050    0.0000 C   0  0
    3.0000    2.4050    0.0000 C   0  0
    4.7320    2.4050    0.0000 C   0  0
    3.0000   -0.5950    0.0000 C   0  0
    3.0000    3.4050    0.0000 C   0  0
    4.7320    3.4050    0.0000 C   0  0
    3.8660    3.9050    0.0000 C   0  0
    2.1340    1.9050    0.0000 C   0  0
    5.5980    1.9050    0.0000 C   0  0
    2.1340   -1.0950    0.0000 C   0  0
    3.8660   -1.0950    0.0000 C   0  0
    3.0000   -2.5950    0.0000 C   0  0
    2.1340   -2.0950    0.0000 C   0  0
    3.8660   -2.0950    0.0000 C   0  0
    3.8660    4.9050    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1 18  1  0
  4  6  1  0
  4  8  2  0
  4  9  1  0
  6  7  1  0
  7 10  1  0
  8 11  1  0
  8 14  1  0
  9 12  2  0
  9 15  1  0
 10 16  2  0
 10 17  1  0
 11 13  2  0
 12 13  1  0
 13 21  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
38572

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM"

> <Canonical_Smiles>
CC1=CC(=N(CCc2ccc(cc2)S(=O)(=O)N)C(=C1)C)C

> <MMDid>
42037

> <Molecular_Formula>
C16H21N2O2S

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
305.132374

$$$$

  SciTegic01210911002D

 27 28  0  0  1  0            999 V2000
    5.4640    2.7500    0.0000 P   0  0
    6.3300    4.2500    0.0000 P   0  0
    5.4640    1.7500    0.0000 O   0  0
    5.4640    3.7500    0.0000 O   0  0
    6.4640    2.7500    0.0000 O   0  0
    4.4640    2.7500    0.0000 O   0  0
    7.1960    4.7500    0.0000 O   0  0
    5.8300    5.1160    0.0000 O   0  0
    6.8300    3.3840    0.0000 O   0  0
    2.8660   -1.7500    0.0000 N   0  0
    4.5980   -4.7500    0.0000 N   0  0
    5.4640   -3.2500    0.0000 N   0  0
    2.8660   -4.7500    0.0000 N   0  0
    3.7320   -1.2500    0.0000 C   0  0
    3.7320   -0.2500    0.0000 C   0  0
    4.5980    0.2500    0.0000 C   0  0
    2.8660   -2.7500    0.0000 C   0  0
    2.8660    0.2500    0.0000 C   0  0
    2.0000   -1.2500    0.0000 C   0  0
    4.5980    1.2500    0.0000 C   0  0
    4.5980   -1.7500    0.0000 C   0  0
    3.7320   -3.2500    0.0000 C   0  0
    2.0000   -0.2500    0.0000 C   0  0
    3.7320   -4.2500    0.0000 C   0  0
    4.5980   -2.7500    0.0000 C   0  0
    5.4640   -4.2500    0.0000 C   0  0
    6.3300   -4.7500    0.0000 C   0  0
  1  3  1  0
  1  4  1  6
  1  5  1  1
  1  6  2  0
  2  4  1  0
  2  7  1  0
  2  8  1  0
  2  9  2  0
  3 20  1  0
 10 14  2  0
 10 17  1  0
 10 19  1  0
 11 24  2  0
 11 26  1  0
 12 25  1  0
 12 26  2  0
 13 24  1  0
 14 15  1  0
 14 21  1  0
 15 16  1  0
 15 18  2  0
 16 20  1  0
 17 22  1  0
 18 23  1  0
 19 23  2  0
 22 24  1  0
 22 25  2  0
 26 27  1  0
M  END
> <Source>
Internal

> <Source_Id>
38577

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Pyrithiamine Pyrophosphate"

> <Canonical_Smiles>
CC1=N(Cc2cnc(C)nc2N)C=CC=C1CCOP(=O)(O)OP(=O)(O)O

> <MMDid>
42038

> <Molecular_Formula>
C14H21N4O7P2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.08855

$$$$

  SciTegic01210911002D

 38 40  0  0  0  0            999 V2000
    6.8580    0.0680    0.0000 Fe  0  0
    6.8580    2.0680    0.0000 O   0  0
    2.4000    2.1540    0.0000 O   0  0
    3.7230    3.2720    0.0000 O   0  0
    6.8740   -0.9730    0.0000 N   0  0
    5.9920    0.5680    0.0000 N   0  0
    7.7240    0.5680    0.0000 N   0  0
    6.3230   -0.8260    0.0000 N   0  0
    5.9760   -1.5010    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.0820    0.0610    0.0000 C   0  0
    8.2580   -0.3260    0.0000 C   0  0
    5.9920    1.5680    0.0000 C   0  0
    7.7240    1.5680    0.0000 C   0  0
    5.1480    0.2450    0.0000 C   0  0
    5.0740   -0.9800    0.0000 C   0  0
    6.7920   -1.5650    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.9640   -3.2650    0.0000 C   0  0
    4.4950    0.8640    0.0000 C   0  0
    5.0080    1.7140    0.0000 C   0  0
    8.9810    0.3770    0.0000 C   0  0
    7.7890   -1.3980    0.0000 C   0  0
    5.0580   -1.8860    0.0000 C   0  0
    8.7080    1.3480    0.0000 C   0  0
    4.9710    1.2290    0.0000 C   0  0
    7.2880   -0.5650    0.0000 C   0  0
    6.4460   -2.5030    0.0000 C   0  0
    4.5820    2.6190    0.0000 C   0  0
    9.9470    0.1180    0.0000 C   0  0
    3.4960    0.8190    0.0000 C   0  0
    9.3950    2.0740    0.0000 C   0  0
    4.0300    1.5670    0.0000 C   0  0
    7.0860   -3.2720    0.0000 C   0  0
    5.3130   -2.6990    0.0000 C   0  0
    3.0340   -0.0680    0.0000 C   0  0
   10.3680    1.8410    0.0000 C   0  0
    3.3840    2.3310    0.0000 C   0  0
  2 13  2  0
  2 14  1  0
  3 38  1  0
  4 38  2  0
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 13  1  0
  7 12  1  0
  7 14  1  0
  8 17  1  0
  8 19  2  0
  9 16  2  0
  9 18  1  0
 10 15  1  0
 10 24  2  0
 11 16  1  0
 11 20  1  0
 12 22  2  0
 12 23  1  0
 13 21  1  0
 14 25  2  0
 15 18  2  3
 15 26  1  0
 17 23  2  0
 17 28  1  0
 18 27  1  0
 19 24  1  0
 20 21  2  0
 20 31  1  0
 21 29  1  0
 22 25  1  0
 22 30  1  0
 25 32  1  0
 26 33  1  0
 28 34  1  0
 28 35  2  0
 31 36  2  0
 32 37  2  0
 33 38  1  0
M  END
> <Source>
Internal

> <Source_Id>
38607

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Verdoheme"

> <Canonical_Smiles>
[Fe].CC(=C)\C\1=C\c2[nH]c(\O=C\3/N=C(\C=C\4/N\C(=C/C=N/1)\C(=C4C)CCC(=O)O)C(=C3C)C=C)c(C=C)c2C

> <MMDid>
42039

> <Molecular_Formula>
C30H31FeN4O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
1

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
549.1792308

$$$$

  SciTegic01210911002D

 52 51  0  0  1  0            999 V2000
    7.3910    5.6700    0.0000 P   0  0
   12.1380    3.5560    0.0000 P   0  0
    8.9730    4.9650    0.0000 P   0  0
   10.5560    4.2610    0.0000 P   0  0
   11.1490   19.7220    0.0000 Na  0  0
   11.1490   17.2220    0.0000 Na  0  0
   11.1490   14.7220    0.0000 Na  0  0
    0.0000    9.8610    0.0000 Na  0  0
    5.5300    8.1340    0.0000 O   0  0
   15.3840    2.2130    0.0000 O   0  0
    3.6330    6.3740    0.0000 O   0  0
    2.9610    8.4430    0.0000 O   0  0
   14.8080    4.7360    0.0000 O   0  0
    6.8030    6.4790    0.0000 O   0  0
   13.1320    3.6610    0.0000 O   0  0
    2.9890    9.7220    0.0000 O   0  0
    7.9790    4.8610    0.0000 O   0  0
   18.0290    3.6200    0.0000 O   0  0
   11.1430    3.4520    0.0000 O   0  0
    8.2000    6.2580    0.0000 O   0  0
    6.5820    5.0820    0.0000 O   0  0
   12.2420    2.5620    0.0000 O   0  0
    4.7210   12.7220    0.0000 O   0  0
   12.0330    4.5510    0.0000 O   0  0
    9.9680    5.0700    0.0000 O   0  0
    9.0780    3.9710    0.0000 O   0  0
   11.3640    4.8490    0.0000 O   0  0
    8.8690    5.9600    0.0000 O   0  0
    9.7460    3.6730    0.0000 O   0  0
    4.7210    9.7220    0.0000 N   0  0
   17.1630    2.1200    0.0000 N   0  0
    3.8550   11.2220    0.0000 N   0  0
   18.8950    2.1200    0.0000 N   0  0
   19.7610    0.6200    0.0000 N   0  0
    4.2210    7.1830    0.0000 C   0  0  1  0  0  0
    3.9120    8.1340    0.0000 C   0  0  2  0  0  0
    5.2210    7.1830    0.0000 C   0  0  1  0  0  0
    4.7210    8.7220    0.0000 C   0  0  1  0  0  0
   15.2150    3.8220    0.0000 C   0  0  2  0  0  0
   14.7150    2.9560    0.0000 C   0  0
   16.1930    3.6140    0.0000 C   0  0
   16.2970    2.6200    0.0000 C   0  0  1  0  0  0
    5.8090    6.3740    0.0000 C   0  0
   13.7200    2.8520    0.0000 C   0  0
    3.8550   10.2220    0.0000 C   0  0
    5.5870   10.2220    0.0000 C   0  0
   17.1630    1.1200    0.0000 C   0  0
   18.0290    2.6200    0.0000 C   0  0
    5.5870   11.2220    0.0000 C   0  0
    4.7210   11.7220    0.0000 C   0  0
   18.0290    0.6200    0.0000 C   0  0
   18.8950    1.1200    0.0000 C   0  0
  1 14  1  0
  1 17  1  0
  1 20  1  0
  1 21  2  0
  2 15  1  0
  2 19  1  0
  2 22  1  0
  2 24  2  0
  3 17  1  0
  3 25  1  0
  3 26  1  0
  3 28  2  0
  4 19  1  0
  4 25  1  0
  4 27  1  0
  4 29  2  0
  9 37  1  0
  9 38  1  0
 10 40  1  0
 10 42  1  0
 35 11  1  1
 36 12  1  1
 39 13  1  1
 14 43  1  0
 15 44  1  0
 16 45  2  0
 18 48  2  0
 23 50  2  0
 38 30  1  6
 30 45  1  0
 30 46  1  0
 42 31  1  6
 31 47  1  0
 31 48  1  0
 32 45  1  0
 32 50  1  0
 33 48  1  0
 33 52  2  0
 34 52  1  0
 35 36  1  0
 35 37  1  0
 36 38  1  0
 37 43  1  6
 39 40  1  0
 39 41  1  0
 40 44  1  0
 41 42  1  0
 46 49  2  0
 47 51  2  0
 49 50  1  0
 51 52  1  0
M  END
> <Source>
Internal

> <Source_Id>
38674

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Denufosol"

> <Canonical_Smiles>
[Na].[Na].[Na].[Na].NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)O2

> <MMDid>
42040

> <Molecular_Formula>
C18H27N5Na4O21P4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
4

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.973988

$$$$

  SciTegic01210911002D

  5  2  0  0  0  0            999 V2000
    2.5370    0.0000    0.0000 Mo  0  0
    2.5370    1.0000    0.0000 S   0  0
    2.5370   -1.0000    0.0000 S   0  0
    3.4030   -0.5000    0.0000 S   0  0
    3.4030    0.5000    0.0000 S   0  0
  1  4  1  0
  1  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
38686

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"Tetrathiomolybdate"

> <Canonical_Smiles>
S.S.S[Mo]S

> <MMDid>
42041

> <Molecular_Formula>
H6MoS4

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
1

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
225.842044

$$$$

  SciTegic01210911002D

 14 12  0  0  1  0            999 V2000
    0.0000    1.3100    0.0000 Mg  0  0
    4.3300    2.8100    0.0000 O   0  0
    3.4640    0.3100    0.0000 O   0  0
    5.1960    0.3100    0.0000 O   0  0
    2.5980    2.8100    0.0000 O   0  0
    6.9280    1.3100    0.0000 O   0  0
    0.8660    1.8100    0.0000 O   0  0
    1.7320    0.3100    0.0000 O   0  0
    4.3300    1.8100    0.0000 C   0  0
    3.4640    1.3100    0.0000 C   0  0
    5.1960    1.3100    0.0000 C   0  0
    2.5980    1.8100    0.0000 C   0  0
    6.0620    1.8100    0.0000 C   0  0
    1.7320    1.3100    0.0000 C   0  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 14  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
M  END
> <Source>
Internal

> <Source_Id>
38760

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"recombinant human relaxin"

> <Canonical_Smiles>
[Mg].OCC(O)C(O)C(O)C(O)C(=O)O

> <MMDid>
42042

> <Molecular_Formula>
C6H12MgO7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
1

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.962773

$$$$

  SciTegic01210911002D

 59 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  9  2  0
 10 13  1  0
 10 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 12 18  1  0
 19 21  1  0
 20 22  1  0
  2 28  1  0
  3 28  1  0
 13 28  2  0
  4 29  1  0
 14 29  1  0
 15 29  2  0
  5 30  1  0
 16 30  1  0
 17 30  2  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 31 34  2  0
 19 35  1  0
 32 35  2  0
 20 36  1  0
 27 37  1  0
 36 37  1  0
 23 38  2  0
 32 38  1  0
 25 39  2  0
 31 39  1  0
 24 40  2  0
 33 40  1  0
 23 41  1  0
 34 41  1  0
 26 42  2  0
 35 42  1  0
 26 43  1  0
 36 43  2  0
 24 44  1  0
 37 44  2  0
 25 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 33 49  2  0
 45 49  1  0
 46 49  1  0
 39 50  1  0
 41 50  2  0
 38 51  1  0
 42 51  1  0
 40 52  1  0
 45 52  2  0
 43 53  1  0
 44 53  1  0
 27 54  2  0
 46 55  1  0
 47 56  1  0
 47 57  2  0
 48 58  1  0
 48 59  2  0
M  END
> <Source_Id>
38819

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Heme A""

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
42043

> <Molecular_Formula>
C49H58N4O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.435636

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
   20.8893  -15.3533    0.0000 C   0  0
   20.8893  -13.9651    0.0000 C   0  0
   22.0967  -16.2165    0.0000 S   0  0
   19.6878  -16.0533    0.0000 C   0  0
   22.0967  -13.2535    0.0000 N   0  0
   19.6878  -13.2769    0.0000 C   0  0
   23.3157  -15.3591    0.0000 C   0  0
   18.4978  -15.3533    0.0000 C   0  0
   23.3098  -13.9594    0.0000 C   0  0
   18.4978  -13.9651    0.0000 C   0  0
   24.5405  -16.0533    0.0000 C   0  0
   17.3021  -16.0357    0.0000 N   0  0
   24.5172  -13.2361    0.0000 C   0  0
   25.7655  -15.3474    0.0000 C   0  0
   16.1181  -15.3358    0.0000 C   0  0
   17.2964  -17.4122    0.0000 C   0  0
   25.7479  -13.9301    0.0000 C   0  0
   26.9612  -16.0299    0.0000 N   0  0
   26.9670  -17.4006    0.0000 C   0  0
   28.1452  -15.3242    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  7  9  2  0
  8 10  1  0
 14 17  1  0
M  END
> <Source_Id>
38821

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylene blue""

> <Canonical_Smiles>
CN(C)C1=CC2=Sc3cc(ccc3N=C2C=C1)N(C)C

> <MMDid>
42044

> <Molecular_Formula>
C16H18N3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.122143

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
   -2.7034    1.0000    0.0000 C   0  0
   -2.7069    0.1759    0.0000 C   0  0
   -3.4172    1.4138    0.0000 O   0  0
   -1.9897    1.4138    0.0000 C   0  0
   -1.9931   -0.2379    0.0000 C   0  0
   -4.1310    1.0000    0.0000 C   0  0
   -1.2759    1.0000    0.0000 C   0  0
   -1.2759    0.1759    0.0000 C   0  0
   -1.9931   -1.0621    0.0000 C   0  0
   -4.1310    0.1759    0.0000 C   0  0
   -4.8448    1.4138    0.0000 C   0  0
   -1.2793   -1.4759    0.0000 C   0  0
   -2.7069   -1.4724    0.0000 C   0  0
   -4.8448   -0.2379    0.0000 C   0  0
   -5.5586    1.0000    0.0000 C   0  0
   -0.5655   -1.0621    0.0000 O   0  0
   -1.2793   -2.3000    0.0000 O   0  0
   -5.5586    0.1759    0.0000 C   0  0
    2.7276    1.0517    0.0000 C   0  0
    2.7310    0.2276    0.0000 C   0  0
    3.4414    1.4655    0.0000 O   0  0
    2.0138    1.4655    0.0000 C   0  0
    2.0172   -0.1862    0.0000 C   0  0
    4.1552    1.0517    0.0000 C   0  0
    1.3000    1.0517    0.0000 C   0  0
    1.3000    0.2276    0.0000 C   0  0
    2.0172   -1.0103    0.0000 C   0  0
    4.1552    0.2276    0.0000 C   0  0
    4.8690    1.4655    0.0000 C   0  0
    1.3035   -1.4241    0.0000 C   0  0
    2.7310   -1.4207    0.0000 C   0  0
    4.8690   -0.1862    0.0000 C   0  0
    5.5828    1.0517    0.0000 C   0  0
    0.5897   -1.0103    0.0000 O   0  0
    1.3035   -2.2483    0.0000 O   0  0
    5.5828    0.2276    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  6 11  2  0
  9 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 12 17  1  0
 14 18  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  2  0
 23 26  2  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 27 30  1  0
 27 31  1  0
 28 32  2  0
 29 33  1  0
 30 34  2  0
 30 35  1  0
 32 36  1  0
  7  8  1  0
 15 18  2  0
 25 26  1  0
 33 36  2  0
M  END
> <Source_Id>
38823

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fenprofen calcium""

> <Canonical_Smiles>
CC(C(=O)O)c1cccc(Oc2ccccc2)c1.CC(C(=O)O)c3cccc(Oc4ccccc4)c3

> <MMDid>
42045

> <Molecular_Formula>
C30H28O6

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.18859

$$$$

  SciTegic01210911002D

 90 97  0  0  1  0            999 V2000
   28.7040  -19.9936    0.0000 C   0  0
   28.7040  -17.6022    0.0000 C   0  0  1  0  0  0
   28.1160  -21.1537    0.0000 C   0  0  1  0  0  0
   29.9832  -20.1844    0.0000 N   0  0
   28.1160  -16.4183    0.0000 C   0  0  2  0  0  0
   29.9991  -17.3955    0.0000 N   0  0
   27.4328  -17.9358    0.0000 C   0  0
   29.0535  -22.0754    0.0000 C   0  0  2  0  0  0
   26.6858  -21.1457    0.0000 C   0  0
   30.2056  -21.4636    0.0000 C   0  0
   29.0535  -15.5047    0.0000 C   0  0  1  0  0  0
   26.8130  -16.3946    0.0000 C   0  0
   27.7743  -15.1550    0.0000 C   0  0
   30.2215  -16.1165    0.0000 C   0  0
   29.0457  -23.3784    0.0000 C   0  0
   30.2929  -22.4012    0.0000 C   0  0
   26.2250  -22.3694    0.0000 C   0  0
   31.3975  -21.9323    0.0000 C   0  0
   29.0694  -14.2015    0.0000 C   0  0
   26.1614  -15.2900    0.0000 C   0  0
   31.3975  -15.6635    0.0000 C   0  0
   27.8936  -24.0459    0.0000 C   0  0
   24.9460  -22.5758    0.0000 N   0  0
   27.0434  -23.3703    0.0000 O   0  0
   32.5733  -21.4238    0.0000 C   0  0
   31.4594  -24.4253    0.0000 C   0  0
   27.9492  -13.5342    0.0000 C   0  0
   24.8743  -15.2743    0.0000 N   0  0
   26.8367  -14.1538    0.0000 O   0  0
   32.5655  -16.1483    0.0000 C   0  0
   31.4594  -14.3446    0.0000 C   0  0
   27.8856  -25.3408    0.0000 C   0  0
   33.7095  -22.0436    0.0000 C   0  0  2  0  0  0
   32.8037  -20.1604    0.0000 N   0  0
   27.9029  -12.2631    0.0000 C   0  0
   33.7016  -15.5126    0.0000 C   0  0  2  0  0  0
   32.8274  -17.4432    0.0000 N   0  0
   26.7653  -25.9924    0.0000 N   0  0
   29.0139  -26.0161    0.0000 O   0  0
   34.6707  -21.1537    0.0000 C   0  0
   33.8445  -23.3625    0.0000 C   0  0
   34.1148  -19.9936    0.0000 C   0  0
   26.8448  -11.5877    0.0000 N   0  0
   29.1012  -11.6193    0.0000 O   0  0
   34.6629  -16.3628    0.0000 C   0  0  1  0  0  0
   33.6936  -14.1778    0.0000 C   0  0
   32.6402  -15.1709    0.0000 C   0  0
   34.1466  -17.5545    0.0000 C   0  0
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   35.9263  -20.8120    0.0000 C   0  0
   35.1555  -22.3931    0.0000 C   0  0
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   34.6233  -18.7701    0.0000 C   0  0
   35.9659  -16.3469    0.0000 C   0  0
   34.8219  -13.5024    0.0000 C   0  0
   25.5814  -28.0184    0.0000 C   0  0  1  0  0  0
   35.1555  -25.1820    0.0000 C   0  0
   36.6253  -15.2186    0.0000 C   0  0
   34.8060  -12.2313    0.0000 N   0  0
   35.9500  -14.1778    0.0000 O   0  0
   25.5814  -29.3850    0.0000 O   0  0
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   34.0908  -25.9366    0.0000 N   0  0
   36.3631  -25.7380    0.0000 O   0  0
   37.9205  -15.2107    0.0000 C   0  0
   24.3817  -30.0762    0.0000 P   0  0
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   38.5958  -16.3469    0.0000 O   0  0
   25.8199  -30.7119    0.0000 O   0  0
   23.4123  -31.0456    0.0000 O   0  0
   23.1819  -29.3850    0.0000 O   0  0
   26.5745  -31.7605    0.0000 C   0  0  2  0  0  0
   26.1614  -32.9762    0.0000 C   0  0  2  0  0  0
   27.8618  -31.7686    0.0000 C   0  0  2  0  0  0
   27.1307  -33.6356    0.0000 O   0  0
   24.7393  -33.4451    0.0000 C   0  0
   28.2510  -32.9921    0.0000 C   0  0  2  0  0  0
   28.6245  -30.7435    0.0000 O   0  0
   24.4453  -34.9227    0.0000 O   0  0
   32.8037  -31.2126    0.0000 N   0  0
   34.0194  -30.8232    0.0000 C   0  0
   32.0410  -30.1875    0.0000 C   0  0
   34.0194  -29.5361    0.0000 C   0  0
   35.1316  -31.4508    0.0000 C   0  0
   32.8037  -29.1389    0.0000 N   0  0
   35.1316  -28.8926    0.0000 C   0  0
   36.2440  -30.8232    0.0000 C   0  0
   36.2440  -29.5361    0.0000 C   0  0
   37.3564  -31.4508    0.0000 C   0  0
   37.3564  -28.8926    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
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  2  5  1  0
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  3  9  1  1
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  5 11  1  0
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  8 15  1  6
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 38 49  1  0
 40 50  1  0
 40 51  1  0
 41 52  1  0
 42 53  2  0
 45 54  1  6
 46 55  1  0
 49 56  1  0
 52 57  1  0
 54 58  1  0
 55 59  1  0
 55 60  2  0
 56 61  1  0
 56 62  1  1
 57 63  1  0
 57 64  2  0
 58 65  1  0
 61 66  1  0
 65 67  1  0
 65 68  2  0
 66 69  1  0
 66 70  2  0
 66 71  1  0
 72 69  1  1
 72 73  1  0
 72 74  1  0
 73 75  1  0
 73 76  1  6
 74 77  1  0
 74 78  1  1
 76 79  1  0
 77 80  1  1
 80 81  1  0
 80 82  1  0
 81 83  2  0
 81 84  1  0
 82 85  2  0
 83 86  1  0
 84 87  2  0
 86 88  2  0
 87 89  1  0
 88 90  1  0
  8 10  1  0
 11 14  1  0
 40 42  1  0
 45 48  1  0
 48 53  1  0
 75 77  1  0
 83 85  1  0
 87 88  1  0
M  END
> <Source_Id>
38826

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylcobalamin""

> <Canonical_Smiles>
C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)O[C@H]6[C@
@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
42046

> <Molecular_Formula>
C62H90N13O14P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1271.646784

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
   24.3155  -18.7955    0.0000 C   0  0  1  0  0  0
   23.2909  -18.2481    0.0000 N   0  0
   25.7993  -18.7955    0.0000 C   0  0
   23.1674  -19.8201    0.0000 C   0  0
   24.1801  -19.8201    0.0000 C   0  0  1  0  0  0
   26.8121  -19.9260    0.0000 C   0  0  1  0  0  0
   23.1674  -21.1509    0.0000 C   0  0
   25.3990  -19.5198    0.0000 C   0  0
   27.4363  -21.0742    0.0000 O   0  0
   28.7492  -21.1029    0.0000 C   0  0
   29.4206  -19.9841    0.0000 C   0  0
   29.3735  -22.2510    0.0000 O   0  0
   30.7278  -19.9494    0.0000 C   0  0
   28.7964  -18.8417    0.0000 C   0  0
   31.4108  -18.8307    0.0000 C   0  0
   29.4794  -17.7230    0.0000 C   0  0
   32.7180  -18.8592    0.0000 C   0  0
   28.8495  -16.5747    0.0000 C   0  0
   22.2569  -17.2385    0.0000 C   0  0
   22.1630  -19.1164    0.0000 C   0  0
  1  2  1  0
  1  3  1  1
  1  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  6
  6  9  1  6
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
  5  7  1  0
  6  8  1  0
  2 19  1  0
  2 20  1  0
M  END
> <Source_Id>
38827

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Anisotropine methylbromide""

> <Canonical_Smiles>
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2(C)C

> <MMDid>
42047

> <Molecular_Formula>
C17H32NO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.243304

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
   25.3223  -19.3084    0.0000 C   0  0
   25.3223  -20.7244    0.0000 C   0  0
   24.1279  -18.6267    0.0000 C   0  0
   26.7150  -19.3026    0.0000 C   0  0
   25.3107  -17.8983    0.0000 C   0  0
   24.1279  -21.4234    0.0000 N   0  0
   26.5401  -21.4234    0.0000 O   0  0
   22.9043  -19.3084    0.0000 N   0  0
   24.1279  -17.2283    0.0000 O   0  0
   27.4026  -18.0906    0.0000 C   0  0
   27.4141  -20.5145    0.0000 C   0  0
   26.5227  -17.1874    0.0000 C   0  0
   22.9043  -20.7244    0.0000 C   0  0
   28.7951  -18.0906    0.0000 C   0  0
   21.6865  -21.4234    0.0000 O   0  0
   29.4943  -16.8787    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  2  0
  3  8  1  0
  3  9  2  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
 10 14  1  0
 13 15  1  0
 14 16  1  0
  8 13  2  0
M  END
> <Source_Id>
38832

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pentobarbital sodium""

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=O)NC(=NC1=O)O

> <MMDid>
42048

> <Molecular_Formula>
C11H18N2O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.131743

$$$$

  SciTegic01210911002D

 14 15  0  0  0  0            999 V2000
   -0.1621    0.0483    0.0000 N   0  0
   -0.1621   -0.7552    0.0000 C   0  0
    0.5310    0.4517    0.0000 C   0  0
   -0.8586    0.4552    0.0000 C   0  0
   -0.8621   -1.1552    0.0000 C   0  0
    0.5310   -1.1552    0.0000 C   0  0
    0.5345    1.2552    0.0000 C   0  0
   -0.8586    1.2586    0.0000 C   0  0
   -0.8621   -1.9586    0.0000 C   0  0
    0.5310   -1.9586    0.0000 C   0  0
   -0.1586    1.6621    0.0000 N   0  0
   -0.1621   -2.3621    0.0000 C   0  0
   -0.9793    2.2621    0.0000 C   0  0
    0.5621    2.2586    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
  8 11  1  0
 10 12  2  0
M  END
> <Source_Id>
38833

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"DMPP""

> <Canonical_Smiles>
CN1(C)CCN(CC1)c2ccccc2

> <MMDid>
42049

> <Molecular_Formula>
C12H19N2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.154823

$$$$

  SciTegic01210911002D

 31 33  0  0  0  0            999 V2000
   -1.3448   -0.5897    0.0000 N   0  0
   -2.0448   -0.1828    0.0000 C   0  0
   -0.6655   -0.1207    0.0000 C   0  0
   -1.1310   -1.3690    0.0000 N   0  0
   -2.0448    0.6241    0.0000 C   0  0
   -2.7448   -0.5897    0.0000 C   0  0
   -0.0345   -0.6517    0.0000 C   0  0
   -0.6241    0.7034    0.0000 O   0  0
   -0.3207   -1.4069    0.0000 C   0  0
   -2.7448    1.0276    0.0000 C   0  0
   -3.4448   -0.1828    0.0000 C   0  0
    0.6862   -0.2241    0.0000 N   0  0
    0.1241   -2.0897    0.0000 C   0  0
   -3.4448    0.6241    0.0000 C   0  0
    1.3897   -0.6310    0.0000 N   0  0
   -0.2379   -2.8103    0.0000 O   0  0
    0.8517   -2.0621    0.0000 O   0  0
   -4.1552    1.0276    0.0000 S   0  0
    2.0931   -0.2241    0.0000 C   0  0
   -3.7724    1.8655    0.0000 O   0  0
   -4.5483    0.0172    0.0000 O   0  0
   -5.0103    1.4103    0.0000 O   0  0
    2.0931    0.5793    0.0000 C   0  0
    2.7931   -0.6310    0.0000 C   0  0
    2.7931    0.9862    0.0000 C   0  0
    3.4897   -0.2241    0.0000 C   0  0
    3.4897    0.5793    0.0000 C   0  0
    4.1966    0.9862    0.0000 S   0  0
    3.7310    1.7793    0.0000 O   0  0
    4.6724    0.3103    0.0000 O   0  0
    4.8759    1.4069    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  2  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
  5 10  2  0
  6 11  1  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 12 15  2  0
 13 16  2  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 18 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 19 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  7  9  1  0
 11 14  2  0
 26 27  1  0
M  END
> <Source_Id>
38834

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tartrazine""

> <Canonical_Smiles>
OC(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3)S(=O)(=O)O

> <MMDid>
42050

> <Molecular_Formula>
C16H12N4O9S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.004573

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
   -1.7379    0.4069    0.0000 N   0  0
   -2.4552    0.8207    0.0000 C   0  0
   -1.7379   -0.4241    0.0000 C   0  0
   -1.0207    0.8207    0.0000 C   0  0
   -3.1759    0.4069    0.0000 C   0  0
   -2.4552    1.6517    0.0000 C   0  0
   -2.4552   -0.8379    0.0000 C   0  0
   -0.3069    0.4034    0.0000 O   0  0
   -3.1759   -0.4241    0.0000 C   0  0
   -1.7345    2.0621    0.0000 N   0  0
    0.4138    0.8207    0.0000 C   0  0
   -3.8931   -0.8379    0.0000 C   0  0
   -1.0172    1.6483    0.0000 O   0  0
    1.1310    0.4034    0.0000 N   0  0
   -4.6138   -0.4241    0.0000 N   0  0
    1.1276   -0.4241    0.0000 C   0  0
    1.8483    0.8207    0.0000 C   0  0
   -5.3310   -0.8379    0.0000 O   0  0
    1.8448   -0.8379    0.0000 C   0  0
    2.5655    0.4034    0.0000 C   0  0
    2.5655   -0.4241    0.0000 C   0  0
    3.2828   -0.8379    0.0000 C   0  0
    4.0034   -0.4241    0.0000 N   0  0
    3.2828   -1.6655    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  2  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  7  9  1  0
 20 21  1  0
M  END
> <Source_Id>
38835

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"HLo7""

> <Canonical_Smiles>
NC(=O)C1=CC=N(COCN2=C(\C=N/O)C=C(\C=N\O)C=C2)C=C1

> <MMDid>
42051

> <Molecular_Formula>
C15H17N5O4

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
331.128055

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
   22.8371  -16.5200    0.0000 C   0  0
   21.6206  -15.8206    0.0000 C   0  0
   23.9771  -15.6912    0.0000 O   0  0
   23.2719  -17.8598    0.0000 C   0  0
   20.4042  -16.5200    0.0000 C   0  0
   21.6206  -14.4103    0.0000 C   0  0
   25.1172  -16.5200    0.0000 C   0  0
   24.6822  -17.8598    0.0000 C   0  0
   19.1878  -15.8206    0.0000 C   0  0
   20.4042  -13.7110    0.0000 C   0  0
   26.3334  -15.8206    0.0000 C   0  0
   19.1878  -14.4103    0.0000 C   0  0
   27.5558  -16.5200    0.0000 N   0  0
   17.9656  -13.7110    0.0000 N   0  0
   28.9129  -15.8206    0.0000 N   0  0
   16.7024  -14.5041    0.0000 O   0  0
   17.9714  -12.3007    0.0000 O   0  0
   30.0649  -16.3847    0.0000 C   0  0
   28.9249  -14.4103    0.0000 C   0  0
   31.0051  -15.3389    0.0000 C   0  0
   30.3468  -14.1224    0.0000 N   0  0
   27.8848  -13.7514    0.0000 O   0  0
   32.3099  -15.3450    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  2  0
 11 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 20 23  2  0
  7  8  2  0
 10 12  1  0
 20 21  1  0
M  END
> <Source_Id>
38839

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dantrolene sodium anhydrous""

> <Canonical_Smiles>
ON(=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)NC3=O)cc2

> <MMDid>
42052

> <Molecular_Formula>
C14H11N4O5

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.072946

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   27.2789  -15.2374    0.0000 C   0  0  2  0  0  0
   27.2789  -16.6363    0.0000 N   0  0
   28.4903  -17.3354    0.0000 C   0  0
   29.7016  -16.6363    0.0000 C   0  0
   29.7016  -15.2374    0.0000 C   0  0
   28.4903  -14.5381    0.0000 S   0  0
   25.8801  -15.2374    0.0000 C   0  0  1  0  0  0
   25.8801  -16.6363    0.0000 C   0  0
   24.6689  -14.5381    0.0000 N   0  0
   23.4575  -15.2374    0.0000 C   0  0
   23.4575  -16.6363    0.0000 O   0  0
   24.6689  -17.3354    0.0000 O   0  0
   22.2461  -14.5381    0.0000 C   0  0  1  0  0  0
   30.9315  -17.3466    0.0000 C   0  0
   28.4903  -18.7339    0.0000 C   0  0
   27.2622  -19.4431    0.0000 O   0  0
   29.6846  -19.4236    0.0000 O   0  0
   21.0152  -15.2491    0.0000 C   0  0
   19.8054  -14.5506    0.0000 C   0  0
   18.5955  -15.2491    0.0000 C   0  0
   18.5955  -16.6462    0.0000 C   0  0
   19.8054  -17.3446    0.0000 C   0  0
   21.0152  -16.6462    0.0000 C   0  0
   22.2461  -13.1348    0.0000 O   0  0
   32.1478  -16.6447    0.0000 S   0  0
   33.3588  -17.3441    0.0000 C   0  0
   33.7959  -18.6706    0.0000 N   0  0
   35.1958  -18.6685    0.0000 N   0  0
   35.6262  -17.3368    0.0000 N   0  0
   34.4926  -16.5158    0.0000 N   0  0
   21.0421  -12.4397    0.0000 C   0  0
   19.8361  -13.1361    0.0000 O   0  0
   34.4898  -15.1069    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 13 24  1  1
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 24 31  1  0
 31 32  2  0
 30 33  1  0
M  END
> <Source_Id>
38844

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefamandole nafate""

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](OC=O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
42053

> <Molecular_Formula>
C19H18N6O6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.072926

$$$$

  SciTegic01210911002D

 10 10  0  0  0  0            999 V2000
   -0.3621    0.1862    0.0000 C   0  0
    0.3483   -0.2241    0.0000 C   0  0
   -1.0828   -0.2241    0.0000 C   0  0
   -0.3621    1.0172    0.0000 C   0  0
    0.3483   -1.0552    0.0000 C   0  0
    1.0690    0.1862    0.0000 S   0  0
   -1.0828   -1.0552    0.0000 C   0  0
   -1.0793    1.4345    0.0000 O   0  0
    0.3517    1.4310    0.0000 O   0  0
   -0.3621   -1.4724    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  2  0
  4  9  1  0
  5 10  2  0
  7 10  1  0
M  END
> <Source_Id>
38854

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium thiosalicylate""

> <Canonical_Smiles>
OC(=O)c1ccccc1S

> <MMDid>
42054

> <Molecular_Formula>
C7H6O2S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.008851

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.2931   -0.3345    0.0000 C   0  0  1  0  0  0
   -0.3586    0.0759    0.0000 O   0  0
    1.0035    0.0724    0.0000 O   0  0
    0.2931   -1.1517    0.0000 C   0  0  1  0  0  0
   -1.1172    0.4828    0.0000 C   0  0  2  0  0  0
    1.7103   -0.3345    0.0000 C   0  0
    1.0035   -1.5586    0.0000 C   0  0  2  0  0  0
   -0.4138   -1.5586    0.0000 O   0  0
   -1.8310    0.0724    0.0000 C   0  0  1  0  0  0
   -1.1172    1.2966    0.0000 C   0  0  2  0  0  0
    1.7103   -1.1517    0.0000 C   0  0
    2.4172    0.0724    0.0000 C   0  0
    1.0000   -2.3759    0.0000 O   0  0
   -2.5345    0.4828    0.0000 C   0  0  2  0  0  0
   -1.8310   -0.7448    0.0000 O   0  0
   -1.8310    1.7069    0.0000 O   0  0
   -0.4138    1.7069    0.0000 O   0  0
    2.4138    0.8897    0.0000 O   0  0
    3.2759   -0.4655    0.0000 O   0  0
   -2.5345    1.2966    0.0000 C   0  0  1  0  0  0
   -3.2414    0.0724    0.0000 O   0  0
   -3.2414    1.7069    0.0000 C   0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  5  2  1  6
  3  6  1  0
  4  7  1  0
  4  8  1  1
  5  9  1  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  7 13  1  6
  9 14  1  0
  9 15  1  6
 10 16  1  0
 10 17  1  6
 12 18  2  0
 12 19  1  0
 14 20  1  0
 14 21  1  1
 20 22  1  6
  7 11  1  0
 16 20  1  0
M  END
> <Source_Id>
38857

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno- pyranosiduronate""

> <Canonical_Smiles>
C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@H]1O

> <MMDid>
42055

> <Molecular_Formula>
C12H18O10

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
322.09

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    6.8864   -8.8917    0.0000 O   0  0
    7.5925   -8.4834    0.0000 C   0  0
    8.2986   -8.8917    0.0000 O   0  0
    7.5962   -7.4081    0.0000 C   0  0  1  0  0  0
    9.7099   -6.1888    0.0000 C   0  0  1  0  0  0
   10.4299   -4.9654    0.0000 C   0  0  1  0  0  0
   10.4125   -6.5958    0.0000 C   0  0  2  0  0  0
   11.1375   -5.3708    0.0000 C   0  0
   10.6222   -7.3896    0.0000 O   0  0
   11.9269   -5.1645    0.0000 C   0  0
    9.0113   -5.7757    0.0000 C   0  0  2  0  0  0
   10.4189   -5.7861    0.0000 C   0  0
    9.7099   -7.0046    0.0000 C   0  0
    8.2983   -6.1819    0.0000 C   0  0  1  0  0  0
    9.0182   -4.9599    0.0000 C   0  0
    9.0044   -7.4115    0.0000 C   0  0
    8.2948   -7.0018    0.0000 C   0  0  2  0  0  0
    7.5962   -5.7723    0.0000 C   0  0
    8.2914   -5.3626    0.0000 C   0  0
    9.7237   -4.5607    0.0000 C   0  0
    6.8874   -6.1819    0.0000 C   0  0  1  0  0  0
    6.8874   -7.0018    0.0000 C   0  0
    6.0986   -5.7348    0.0000 O   0  0
    5.3029   -6.1758    0.0000 C   0  0  1  0  0  0
    5.3029   -6.9949    0.0000 C   0  0  1  0  0  0
    4.5898   -5.7654    0.0000 O   0  0
    4.5932   -7.4046    0.0000 C   0  0  2  0  0  0
    5.9701   -7.4012    0.0000 O   0  0
    3.8844   -6.1750    0.0000 C   0  0  1  0  0  0
    3.8844   -6.9984    0.0000 C   0  0  1  0  0  0
    4.5967   -8.2204    0.0000 O   0  0
    5.9667   -8.2135    0.0000 C   0  0
    3.1754   -5.7654    0.0000 C   0  0
    3.1789   -7.4046    0.0000 O   0  0
    3.9016   -8.6439    0.0000 S   0  0
    5.2681   -8.6266    0.0000 C   0  0
    6.5964   -8.4947    0.0000 O   0  0
    3.1685   -4.9461    0.0000 O   0  0
    2.4734   -7.0018    0.0000 S   0  0
    3.2185   -9.0238    0.0000 O   0  0
    3.2725   -8.2889    0.0000 O   0  0
    4.6173   -9.0362    0.0000 O   0  0
    5.2784   -9.4424    0.0000 C   0  0
    1.7291   -6.6614    0.0000 O   0  0
    2.4699   -6.1819    0.0000 O   0  0
    2.4699   -7.8177    0.0000 O   0  0
    4.5723   -9.8589    0.0000 C   0  0
    5.9839   -9.8451    0.0000 C   0  0
  4  2  1  6
  8 10  2  0
  1  2  2  0
  5  7  1  1
  2  3  1  0
  6  8  1  1
  8  7  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
 11 14  1  0
 11 15  1  6
 12  6  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 14 19  1  6
 15 20  1  0
 17  4  1  0
 18 21  1  0
  4 22  1  0
 21 23  1  1
 24 23  1  1
 24 25  1  0
 24 26  1  0
 25 27  1  0
 25 28  1  6
 26 29  1  0
 27 30  1  0
 27 31  1  1
 28 32  1  0
 29 33  1  1
 30 34  1  6
 31 35  1  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 34 39  1  0
 35 40  2  0
 35 41  1  0
 35 42  2  0
 36 43  1  0
 39 44  1  0
 39 45  2  0
 39 46  2  0
 43 47  1  0
 43 48  1  0
  6 20  1  0
 17 16  1  6
 21 22  1  0
 29 30  1  0
  7  9  1  6
M  END
> <Source_Id>
38858

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Atractyloside""

> <Canonical_Smiles>
CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

> <MMDid>
42056

> <Molecular_Formula>
C30H46O16S2

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
726.222732

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    4.3926   -6.0814    0.0000 C   0  0
    3.6716   -5.6754    0.0000 C   0  0
    5.1031   -5.6754    0.0000 N   0  0
    4.3926   -6.8986    0.0000 C   0  0
    3.6716   -4.8547    0.0000 C   0  0
    2.9520   -6.0814    0.0000 C   0  0
    5.1031   -4.8547    0.0000 C   0  0
    5.8199   -6.1005    0.0000 C   0  0
    3.6716   -7.3107    0.0000 C   0  0
    5.1031   -7.3306    0.0000 C   0  0
    4.3926   -4.4427    0.0000 C   0  0
    2.9520   -4.4427    0.0000 C   0  0
    2.2406   -5.6754    0.0000 C   0  0
    5.8199   -4.4234    0.0000 C   0  0
    6.5533   -5.6982    0.0000 C   0  0
    3.6716   -8.1547    0.0000 C   0  0
    5.1031   -8.1547    0.0000 C   0  0
    4.3926   -3.5986    0.0000 C   0  0
    2.2406   -4.8547    0.0000 C   0  0
    1.5561   -6.0814    0.0000 N   0  0
    5.8199   -3.5986    0.0000 C   0  0
    4.3926   -8.5634    0.0000 C   0  0
    5.1031   -3.1865    0.0000 C   0  0
    6.5533   -3.1865    0.0000 N   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 18 23  2  0
 21 24  1  0
  7 11  2  0
 13 19  1  0
 17 22  1  0
 21 23  1  0
M  END
> <Source_Id>
38859

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ethidium bromide""

> <Canonical_Smiles>
CCN1=C(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14

> <MMDid>
42057

> <Molecular_Formula>
C21H20N3

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.165722

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
   13.3375  -15.4250    0.0000 C   0  0
   13.3375  -14.5959    0.0000 C   0  0
   14.0578  -14.1834    0.0000 C   0  0
   14.0578  -15.8417    0.0000 C   0  0
   14.7740  -15.4250    0.0000 C   0  0
   14.7705  -14.5959    0.0000 C   0  0
   15.4874  -14.1803    0.0000 O   0  0
   15.4945  -15.8386    0.0000 C   0  0
   16.2113  -15.4189    0.0000 C   0  0
   16.2038  -14.5919    0.0000 C   0  0
   16.9169  -14.1699    0.0000 C   0  0
   17.6374  -14.5790    0.0000 C   0  0
   17.6449  -15.4060    0.0000 C   0  0
   16.9318  -15.8238    0.0000 C   0  0
   12.6209  -14.1875    0.0000 N   0  0
   12.6167  -13.3583    0.0000 C   0  0
   11.9000  -14.6000    0.0000 C   0  0
   18.3459  -14.1625    0.0000 N   0  0
   18.3417  -13.3333    0.0000 C   0  0
   19.0625  -14.5834    0.0000 C   0  0
  5  4  1  0
  4  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2  3  2  0
  2 15  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
  7 10  1  0
 12 18  2  0
  9  8  2  0
 18 19  1  0
  8  5  1  0
 18 20  1  0
  3  6  1  0
M  END
> <Source_Id>
38862

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pyronine Y""

> <Canonical_Smiles>
CN(C)c1ccc2C=C3C=CC(=N(C)C)C=C3Oc2c1

> <MMDid>
42058

> <Molecular_Formula>
C17H19N2O

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.149738

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
   14.5921  -16.1375    0.0000 C   0  0
   14.5921  -15.3292    0.0000 C   0  0
   15.2916  -14.9208    0.0000 C   0  0
   15.9870  -15.3292    0.0000 C   0  0
   15.9870  -16.1375    0.0000 C   0  0
   15.2916  -16.5374    0.0000 C   0  0
   13.2082  -13.1292    0.0000 C   0  0
   13.2082  -12.3209    0.0000 C   0  0
   13.9078  -11.9166    0.0000 C   0  0
   13.9078  -13.5333    0.0000 C   0  0
   14.6073  -13.1292    0.0000 C   0  0
   14.6038  -12.3209    0.0000 C   0  0
   15.2998  -11.9135    0.0000 O   0  0
   15.3069  -13.5302    0.0000 C   0  0
   16.0030  -13.1231    0.0000 C   0  0
   15.9955  -12.3169    0.0000 C   0  0
   16.6919  -11.9073    0.0000 C   0  0
   17.3957  -12.3040    0.0000 C   0  0
   17.4032  -13.1102    0.0000 C   0  0
   16.7068  -13.5196    0.0000 C   0  0
   16.6833  -14.9208    0.0000 C   0  0
   17.3833  -15.3334    0.0000 O   0  0
   18.0832  -14.9250    0.0000 C   0  0
   18.0916  -11.8999    0.0000 N   0  0
   12.5000  -11.9207    0.0000 N   0  0
   16.6792  -14.1124    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14  3  1  0
  9 12  1  0
  4 21  1  0
 11 10  1  0
 21 22  1  0
 10  7  2  0
 22 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 18 24  2  0
  6  1  2  0
 11 12  2  0
 12 13  1  0
  8 25  1  0
 13 16  1  0
 15 14  2  0
 14 11  1  0
 21 26  2  0
M  END
> <Source_Id>
38863

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rhodamine 123""

> <Canonical_Smiles>
COC(=O)c1ccccc1C2=C3C=CC(=N)C=C3Oc4cc(N)ccc24

> <MMDid>
42059

> <Molecular_Formula>
C21H16N2O3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.116093

$$$$

  SciTegic01210911002D

 34 37  0  0  0  0            999 V2000
    2.0625  -12.9333    0.0000 N   0  0
    2.4964  -13.6417    0.0000 C   0  0
    3.3269  -13.6207    0.0000 C   0  0
    3.7197  -12.8934    0.0000 C   0  0
    3.2899  -12.1851    0.0000 C   0  0
    2.4630  -12.2040    0.0000 C   0  0
   -1.6608  -12.2142    0.0000 O   0  0
   -1.2496  -12.9335    0.0000 C   0  0
   -0.4189  -12.9342    0.0000 C   0  0
   -0.0031  -12.2176    0.0000 N   0  0
   -0.4184  -11.4982    0.0000 C   0  0
   -1.2455  -11.4954    0.0000 C   0  0
    0.0000  -10.7806    0.0000 C   0  0
   -0.0084  -13.6500    0.0000 C   0  0
    0.8250  -12.2167    0.0000 C   0  0
    1.2333  -11.4958    0.0000 O   0  0
    1.2333  -12.9333    0.0000 C   0  0
    4.5500  -12.8916    0.0000 C   0  0
    4.9625  -13.6068    0.0000 C   0  0
    5.7887  -13.6050    0.0000 C   0  0
    6.2023  -12.8880    0.0000 N   0  0
    5.7855  -12.1730    0.0000 C   0  0
    4.9594  -12.1748    0.0000 C   0  0
    7.0314  -12.8862    0.0000 C   0  0
    7.4375  -12.1625    0.0000 C   0  0
    7.0167  -11.4417    0.0000 O   0  0
    8.2667  -12.1625    0.0000 N   0  0
    8.6834  -12.8811    0.0000 C   0  0
    9.5125  -12.8811    0.0000 C   0  0
    9.9250  -12.1625    0.0000 O   0  0
    9.5125  -11.4439    0.0000 C   0  0
    8.6834  -11.4439    0.0000 C   0  0
    8.2583  -10.7208    0.0000 C   0  0
    8.2625  -13.5958    0.0000 C   0  0
 15 17  1  0
 17  1  1  0
  4 18  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  7  8  1  0
  8  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
  9 10  1  0
 21 24  1  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 12  7  1  0
 25 27  1  0
  4  5  2  0
 11 13  1  0
  5  6  1  0
  9 14  1  0
  6  1  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 10 15  1  0
 32 33  1  0
 28 34  1  0
 15 16  2  0
M  END
> <Source_Id>
38864

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Morfamquat""

> <Canonical_Smiles>
CC1COCC(C)N1C(=O)CN2=CC=C(C=C2)C3=CC=N(CC(=O)N4C(C)COCC4C)C=C3

> <MMDid>
42060

> <Molecular_Formula>
C26H36N4O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
468.273656

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
   13.5380  -14.5060    0.0000 N   0  0
   13.5389  -16.1634    0.0000 C   0  0
   12.8230  -15.7450    0.0000 C   0  0
   12.1034  -16.1588    0.0000 C   0  0
   12.0982  -16.9854    0.0000 C   0  0
   12.8141  -17.4037    0.0000 C   0  0
   13.5352  -16.9956    0.0000 C   0  0
   12.8204  -14.9202    0.0000 N   0  0
   14.2600  -17.4142    0.0000 C   0  0
   14.9775  -17.0071    0.0000 N   0  0
   14.2604  -18.2426    0.0000 N   0  0
   13.5351  -13.6809    0.0000 N   0  0
   14.9726  -12.0187    0.0000 C   0  0
   14.2538  -12.4350    0.0000 C   0  0
   14.2543  -13.2657    0.0000 C   0  0
   14.9715  -13.6763    0.0000 C   0  0
   15.6920  -12.4372    0.0000 C   0  0
   15.6869  -13.2642    0.0000 C   0  0
   16.4010  -13.6801    0.0000 C   0  0
   17.1163  -13.2730    0.0000 N   0  0
   16.4113  -12.0260    0.0000 C   0  0
   17.1169  -12.4467    0.0000 C   0  0
   17.8347  -12.0397    0.0000 C   0  0
   17.8426  -11.2162    0.0000 C   0  0
   17.1370  -10.7997    0.0000 C   0  0
   16.4193  -11.2024    0.0000 C   0  0
   18.5619  -10.8043    0.0000 N   0  0
   17.8451  -13.6851    0.0000 C   0  0
   18.5653  -13.2753    0.0000 C   0  0
   16.4090  -14.5090    0.0000 C   0  0
   15.6984  -14.9301    0.0000 C   0  0
   15.7063  -15.7591    0.0000 C   0  0
   16.4287  -16.1646    0.0000 C   0  0
   17.1432  -15.7454    0.0000 C   0  0
   17.1353  -14.9164    0.0000 C   0  0
  7  2  1  0
  1  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 17  1  0
 13 14  2  0
 14 15  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 15 16  2  0
 24 27  1  0
 16 18  1  0
 20 28  1  0
 17 13  1  0
 28 29  1  0
 19 30  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 22  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 15 12  1  0
 12  1  1  0
M  END
> <Source_Id>
38865

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Isometamidium chloride""

> <Canonical_Smiles>
CCN1=C(c2ccccc2)c3cc(NN=Nc4cccc(c4)C(=N)N)ccc3c5ccc(N)cc15

> <MMDid>
42061

> <Molecular_Formula>
C28H26N7

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
7

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.224968

$$$$

  SciTegic01210911002D

 18 15  0  0  0  0            999 V2000
   15.7100  -12.5891    0.0000 N   0  0
   16.4329  -12.9867    0.0000 C   0  0
   15.0054  -13.0219    0.0000 C   0  0
   15.6841  -11.7641    0.0000 C   0  0
   17.1355  -12.5576    0.0000 S   0  0
   16.4495  -13.8114    0.0000 S   0  0
   19.1015  -15.9207    0.0000 N   0  0
   18.3884  -16.3356    0.0000 C   0  0
   19.0935  -15.0938    0.0000 C   0  0
   19.8220  -16.3233    0.0000 C   0  0
   18.3943  -17.1588    0.0000 S   0  0
   17.6730  -15.9251    0.0000 S   0  0
   13.6525  -15.9249    0.0000 N   0  0
   14.3710  -16.3303    0.0000 C   0  0
   13.6497  -15.0979    0.0000 C   0  0
   12.9373  -16.3369    0.0000 C   0  0
   14.3758  -17.1536    0.0000 S   0  0
   15.0809  -15.9105    0.0000 S   0  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  7  9  1  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  7  8  1  0
  1  2  1  0
  1  3  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
38866

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ferbam""

> <Canonical_Smiles>
CN(C)C(=S)S.CN(C)C(=S)S.CN(C)C(=S)S

> <MMDid>
42062

> <Molecular_Formula>
C9H21N3S6

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
363.005973

$$$$

  SciTegic01210911002D

 33 37  0  0  0  0            999 V2000
   10.4291  -14.7291    0.0000 C   0  0
   10.4291  -15.5583    0.0000 C   0  0
   11.1495  -15.9750    0.0000 C   0  0
   11.1495  -14.3166    0.0000 C   0  0
   11.8657  -14.7291    0.0000 C   0  0
   11.8622  -15.5583    0.0000 C   0  0
   12.5790  -15.9781    0.0000 N   0  0
   12.5861  -14.3197    0.0000 C   0  0
   13.3030  -14.7352    0.0000 C   0  0
   13.2955  -15.5623    0.0000 C   0  0
   14.0086  -15.9843    0.0000 C   0  0
   14.7290  -15.5752    0.0000 C   0  0
   14.7365  -14.7481    0.0000 C   0  0
   14.0235  -14.3303    0.0000 C   0  0
    9.7125  -15.9709    0.0000 N   0  0
   15.4375  -15.9917    0.0000 N   0  0
   17.9000  -14.7250    0.0000 C   0  0
   17.9000  -15.5542    0.0000 C   0  0
   18.6204  -15.9708    0.0000 C   0  0
   18.6204  -14.3083    0.0000 C   0  0
   19.3366  -14.7250    0.0000 C   0  0
   19.3330  -15.5542    0.0000 C   0  0
   20.0498  -15.9738    0.0000 N   0  0
   20.0569  -14.3114    0.0000 C   0  0
   20.7738  -14.7311    0.0000 C   0  0
   20.7663  -15.5581    0.0000 C   0  0
   21.4794  -15.9801    0.0000 C   0  0
   22.1998  -15.5710    0.0000 C   0  0
   22.2073  -14.7440    0.0000 C   0  0
   21.4943  -14.3261    0.0000 C   0  0
   17.1833  -15.9625    0.0000 N   0  0
   22.9083  -15.9875    0.0000 N   0  0
   20.0482  -16.8030    0.0000 C   0  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
  1  2  2  0
 12 16  1  0
  5  6  1  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  9 10  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 26  2  0
 25 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 18 31  1  0
 28 32  1  0
 10 11  1  0
 23 33  1  0
 11 12  2  0
M  END
> <Source_Id>
38867

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Acriflavine""

> <Canonical_Smiles>
CN1=C2C=C(N)C=CC2=Cc3ccc(N)cc13.Nc4ccc5cc6ccc(N)cc6nc5c4

> <MMDid>
42063

> <Molecular_Formula>
C27H25N6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
433.214069

$$$$

  SciTegic01210911002D

 18 17  0  0  0  0            999 V2000
    3.6458   -4.5750    0.0000 N   0  0
    4.3625   -4.1542    0.0000 C   0  0
    5.0792   -4.5708    0.0000 C   0  0
    5.7958   -4.1500    0.0000 C   0  0
    6.5125   -4.5666    0.0000 C   0  0
    7.2292   -4.1459    0.0000 C   0  0
    7.9458   -4.5625    0.0000 C   0  0
    8.6583   -4.1417    0.0000 C   0  0
    9.3750   -4.5583    0.0000 C   0  0
   10.0917   -4.1375    0.0000 C   0  0
   10.8083   -4.5541    0.0000 C   0  0
   11.5250   -4.1334    0.0000 C   0  0
   12.2417   -4.5500    0.0000 C   0  0
    3.0583   -3.9834    0.0000 C   0  0
    2.9250   -4.9833    0.0000 C   0  0
    3.8625   -5.3750    0.0000 C   0  0
   12.9608   -4.1342    0.0000 C   0  0
   13.6789   -4.5517    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  1  0
  1 14  1  0
  8  9  1  0
  1 15  1  0
  1  2  1  0
  1 16  1  0
  9 10  1  0
 13 17  1  0
 17 18  1  0
  4  5  1  0
M  END
> <Source_Id>
38869

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cetrimide""

> <Canonical_Smiles>
CCCCCCCCCCCCCCN(C)(C)C

> <MMDid>
42064

> <Molecular_Formula>
C17H38N

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
256.300424

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
   14.1501  -10.4140    0.0000 C   0  0
   12.9365  -11.1609    0.0000 C   0  0
   11.7229  -10.4607    0.0000 C   0  0
   11.7229   -9.0604    0.0000 C   0  0
   12.8898   -8.3603    0.0000 C   0  0
   14.1501   -9.0137    0.0000 C   0  0
   10.5093   -8.3603    0.0000 N   0  0
    9.1090   -8.3603    0.0000 N   0  0
    8.6889   -7.0066    0.0000 N   0  0
    9.8091   -6.2131    0.0000 C   0  0
   10.9294   -7.0066    0.0000 N   0  0
    5.4682  -10.4607    0.0000 C   0  0
    5.4682   -9.0604    0.0000 C   0  0
    6.6818   -8.3603    0.0000 C   0  0
    7.8954   -9.0604    0.0000 C   0  0
    7.8954  -10.4607    0.0000 C   0  0
    6.6818  -11.1609    0.0000 C   0  0
    9.8091   -4.8128    0.0000 C   0  0
    8.5955   -4.1127    0.0000 C   0  0
    8.5955   -2.7124    0.0000 C   0  0
    9.8091   -2.0122    0.0000 C   0  0
   11.0227   -2.7124    0.0000 C   0  0
   11.0227   -4.1127    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15  8  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
M  END
> <Source_Id>
38870

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Triphenyltetrazolium chloride""

> <Canonical_Smiles>
c1ccc(cc1)N2N=C(N=N2c3ccccc3)c4ccccc4

> <MMDid>
42065

> <Molecular_Formula>
C19H15N4

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.129671

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   10.0431  -13.6656    0.0000 C   0  0
   11.2931  -14.3678    0.0000 C   0  0
   12.4904  -13.7369    0.0000 C   0  0
   13.6747  -14.4321    0.0000 C   0  0
   14.9364  -13.7369    0.0000 C   0  0
   16.1278  -14.4321    0.0000 C   0  0
   17.3250  -13.7369    0.0000 C   0  0
   18.5809  -14.5152    0.0000 C   0  0
   19.7709  -13.8129    0.0000 C   0  0
   20.9625  -14.5152    0.0000 C   0  0
   22.2240  -13.8773    0.0000 C   0  0
   23.4154  -14.5797    0.0000 C   0  0
   24.5880  -13.8773    0.0000 C   0  0
   25.8625  -14.6497    0.0000 C   0  0
   27.0411  -13.9488    0.0000 C   0  0
   28.2384  -14.6497    0.0000 N   0  0
   28.2247  -16.0340    0.0000 C   0  0
   29.4151  -16.7421    0.0000 C   0  0
   30.6245  -16.0551    0.0000 C   0  0
   30.6367  -14.6742    0.0000 C   0  0
   29.4463  -13.9662    0.0000 C   0  0
    8.7845  -14.4177    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1  2  1  0
  2  3  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  3  4  1  0
  1 22  1  0
M  END
> <Source_Id>
38871

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cetylpyridinium chloride""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN1=CC=CC=C1

> <MMDid>
42066

> <Molecular_Formula>
C21H38N

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.300424

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    5.1625   -2.8917    0.0000 Sb  0  0
    5.7926   -2.2726    0.0000 O   0  0
    4.8383   -1.5403    0.0000 C   0  0
    4.5358   -2.2550    0.0000 O   0  0
    7.0716   -2.8847    0.0000 Sb  0  0
    7.7059   -2.2656    0.0000 O   0  0
    7.4791   -1.5246    0.0000 C   0  0
    6.7017   -1.5125    0.0000 C   0  0
    6.4491   -2.2480    0.0000 O   0  0
    7.4966   -4.1639    0.0000 C   0  0
    7.7367   -3.4297    0.0000 O   0  0
    6.4774   -3.4297    0.0000 O   0  0
    6.7216   -4.1639    0.0000 C   0  0
    5.5833   -4.1709    0.0000 C   0  0
    5.8276   -3.4367    0.0000 O   0  0
    4.5682   -3.4367    0.0000 O   0  0
    4.8083   -4.1709    0.0000 C   0  0
    5.5594   -1.5301    0.0000 C   0  0
    7.9407   -0.9062    0.0000 O   0  0
    4.3746   -0.8333    0.0000 O   0  0
    4.3532   -4.7972    0.0000 O   0  0
    7.9516   -4.7902    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1  2  1  0
  2 18  1  0
 18  3  1  0
 10 11  1  0
 11  5  1  0
  5 12  1  0
 12 13  1  0
 13 10  1  0
  3  4  1  0
  4  1  1  0
 14 15  1  0
 15  1  1  0
 16 17  1  0
 17 14  1  0
 14 13  1  0
  8 18  1  0
  7 19  2  0
  3 20  2  0
 17 21  2  0
  6  7  1  0
 10 22  2  0
M  END
> <Source_Id>
38873

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Antimony potassium tartrate""

> <Canonical_Smiles>
OC(=O)C1O[Sb]2OC(C(O[Sb]3OC1C(=O)O3)C(=O)O)C(=O)O2

> <MMDid>
42067

> <Molecular_Formula>
C8H6O12Sb2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
535.793566

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
   11.8699  -12.7875    0.0000 C   0  0
   12.5906  -12.3703    0.0000 C   0  0
   11.8699  -13.6151    0.0000 C   0  0
   13.3044  -12.7841    0.0000 C   0  0
   12.5906  -14.0289    0.0000 C   0  0
   13.3079  -13.6151    0.0000 C   0  0
   14.0941  -12.5220    0.0000 S   0  0
   14.1010  -13.8668    0.0000 N   0  0
   14.5854  -13.1902    0.0000 C   0  0
   14.3619  -14.6495    0.0000 C   0  0
   15.1701  -14.8150    0.0000 C   0  0
   15.4066  -13.1887    0.0000 C   0  0
   15.8176  -12.4753    0.0000 C   0  0
   16.6409  -12.4766    0.0000 C   0  0
   17.0519  -11.7632    0.0000 C   0  0
   17.8769  -11.7624    0.0000 C   0  0
   18.2859  -12.4747    0.0000 C   0  0
   19.1109  -12.4740    0.0000 C   0  0
   19.5227  -11.7591    0.0000 C   0  0
   19.1096  -11.0450    0.0000 C   0  0
   18.2846  -11.0458    0.0000 C   0  0
   20.3477  -11.7584    0.0000 N   0  0
   20.7609  -12.4725    0.0000 C   0  0
   20.7596  -11.0435    0.0000 C   0  0
  2  4  1  0
 13 14  1  0
  3  5  2  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  4  7  1  0
  6  8  1  0
  7  9  1  0
  5  6  1  0
  8  9  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 10  1  0
 22 23  1  0
 22 24  1  0
 10 11  1  0
  1  2  2  0
  9 12  1  0
  1  3  1  0
 12 13  2  0
M  END
> <Source_Id>
38875

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LDS-751""

> <Canonical_Smiles>
CCN1=C(Sc2ccccc12)\C=C\C=C\c3ccc(cc3)N(C)C

> <MMDid>
42068

> <Molecular_Formula>
C21H23N2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
335.158194

$$$$

  SciTegic01210911002D

 26 24  0  0  1  0            999 V2000
   17.0893  -16.4508    0.0000 O   0  0
   18.3016  -15.7530    0.0000 C   0  0
   19.5140  -16.4508    0.0000 C   0  0  2  0  0  0
   20.7194  -15.7530    0.0000 C   0  0  2  0  0  0
   21.9319  -16.4508    0.0000 C   0  0  1  0  0  0
   23.1442  -15.7530    0.0000 C   0  0  2  0  0  0
   24.3567  -16.4508    0.0000 C   0  0
   25.5691  -15.7530    0.0000 O   0  0
   19.5140  -17.8536    0.0000 O   0  0
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   21.9319  -17.8536    0.0000 O   0  0
   23.1442  -14.3503    0.0000 O   0  0
   24.3496  -17.8536    0.0000 O   0  0
   25.5629  -20.9072    0.0000 O   0  0
   24.3479  -21.6006    0.0000 C   0  0
   23.1381  -20.8984    0.0000 C   0  0  1  0  0  0
   21.9231  -21.5917    0.0000 C   0  0  2  0  0  0
   20.7133  -20.8894    0.0000 C   0  0  1  0  0  0
   19.5053  -21.5829    0.0000 C   0  0  1  0  0  0
   18.2955  -20.8806    0.0000 C   0  0
   17.0805  -21.5741    0.0000 O   0  0
   21.9250  -22.9945    0.0000 O   0  0
   20.7184  -19.4868    0.0000 O   0  0
   19.5002  -22.9857    0.0000 O   0  0
   23.1503  -19.4956    0.0000 O   0  0
   24.3499  -23.0034    0.0000 O   0  0
  1  2  1  0
  7 13  2  0
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  3  9  1  6
  3  4  1  0
  4 10  1  1
  5 11  1  1
  4  5  1  0
  6 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  1
 18 23  1  1
 19 24  1  6
 16 25  1  1
 15 26  2  0
M  END
> <Source_Id>
38878

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Copper gluconate""

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
42069

> <Molecular_Formula>
C12H24O14

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.11661

$$$$

  SciTegic01210911002D

 32 35  0  0  1  0            999 V2000
   26.1089  -19.5423    0.0000 C   0  0  2  0  0  0
   26.1089  -20.9314    0.0000 N   0  0
   27.3121  -21.6260    0.0000 C   0  0
   28.5152  -20.9314    0.0000 C   0  0
   28.5152  -19.5423    0.0000 C   0  0
   27.3121  -18.8476    0.0000 S   0  0
   24.7197  -19.5423    0.0000 C   0  0  1  0  0  0
   24.7197  -20.9314    0.0000 C   0  0
   23.5168  -18.8476    0.0000 N   0  0
   22.3136  -19.5423    0.0000 C   0  0
   22.3136  -20.9314    0.0000 O   0  0
   23.5168  -21.6260    0.0000 O   0  0
   21.1105  -18.8476    0.0000 C   0  0
   29.7368  -21.6371    0.0000 C   0  0
   19.8881  -19.5538    0.0000 C   0  0
   30.9449  -20.9398    0.0000 N   0  0
   18.7577  -18.7233    0.0000 C   0  0
   17.6139  -19.5404    0.0000 S   0  0
   18.0374  -20.8808    0.0000 C   0  0
   19.4430  -20.8921    0.0000 N   0  0
   21.1104  -17.4371    0.0000 N   0  0
   27.3121  -23.0318    0.0000 C   0  0
   28.5258  -23.7325    0.0000 O   0  0
   26.1001  -23.7317    0.0000 O   0  0
   30.9451  -19.5305    0.0000 C   0  0
   32.2851  -21.3756    0.0000 C   0  0
   33.1136  -20.2355    0.0000 C   0  0
   32.2854  -19.0951    0.0000 C   0  0
   30.9449  -22.3405    0.0000 C   0  0
   17.1950  -22.0206    0.0000 N   0  0
   22.3374  -16.7288    0.0000 O   0  0
   22.3380  -15.3145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 13 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 25 28  1  0
 16 29  1  0
 19 30  1  0
 21 31  1  0
 31 32  1  0
M  END
> <Source_Id>
38880

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefepime hydrochloride""

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3(C)CCCC3)\c4csc(N)n4

> <MMDid>
42070

> <Molecular_Formula>
C19H25N6O5S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
481.132786

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   20.8705  -19.8507    0.0000 C   0  0  1  0  0  0
   19.6778  -20.4930    0.0000 C   0  0  1  0  0  0
   20.8705  -18.4746    0.0000 C   0  0  1  0  0  0
   23.2558  -19.8507    0.0000 C   0  0
   18.5310  -19.8049    0.0000 C   0  0  1  0  0  0
   19.6778  -21.8691    0.0000 C   0  0
   22.0632  -17.8324    0.0000 C   0  0  2  0  0  0
   19.7237  -17.7865    0.0000 C   0  0
   23.2558  -18.5205    0.0000 C   0  0
   17.3383  -20.4930    0.0000 C   0  0  2  0  0  0
   18.5310  -18.4746    0.0000 C   0  0  2  0  0  0
   18.4851  -22.5571    0.0000 C   0  0
   22.0632  -16.1117    0.0000 C   0  0
   17.3383  -21.8691    0.0000 C   0  0
   16.1457  -19.8049    0.0000 C   0  0
   17.3383  -17.7865    0.0000 O   0  0
   23.2100  -15.4236    0.0000 C   0  0
   20.8705  -15.4236    0.0000 O   0  0
   16.1457  -22.5571    0.0000 C   0  0
   14.9990  -20.4930    0.0000 C   0  0
   24.4025  -16.1117    0.0000 O   0  0
   14.9990  -21.8691    0.0000 C   0  0
   25.5493  -15.4236    0.0000 C   0  0
   13.8063  -22.5571    0.0000 O   0  0
   26.7420  -16.1117    0.0000 C   0  0
   25.5493  -14.0475    0.0000 O   0  0
   27.9347  -15.4236    0.0000 C   0  0
   29.1273  -16.1117    0.0000 C   0  0
   30.2741  -15.4236    0.0000 O   0  0
   29.1273  -17.4878    0.0000 O   0  0
   20.8705  -17.0965    0.0000 C   0  0
   17.3383  -19.1148    0.0000 C   0  0
   23.2566  -17.1433    0.0000 O   0  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  1
  5 11  1  0
  6 12  1  0
  7 13  1  1
 10 14  1  0
 10 15  1  0
 11 16  1  1
 13 17  1  0
 13 18  2  0
 14 19  2  0
 15 20  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  1  0
 23 26  2  0
  7  9  1  0
  8 11  1  0
 12 14  1  0
 20 22  1  0
  1  2  1  0
 25 27  1  0
  1  3  1  0
 27 28  1  0
  1  4  1  1
 28 29  1  0
  2  5  1  0
 28 30  2  0
  2  6  1  6
  3 31  1  1
 10 32  1  1
  7 33  1  6
M  END
> <Source_Id>
38883

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Prednisolone sodium succinate""

> <Canonical_Smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O

> <MMDid>
42071

> <Molecular_Formula>
C25H32O8

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.20972

$$$$

  SciTegic01210911002D

 35 39  0  0  1  0            999 V2000
   29.8976  -16.2564    0.0000 C   0  0  2  0  0  0
   29.8976  -17.6604    0.0000 C   0  0
   31.3017  -17.6604    0.0000 N   0  0
   31.3017  -16.2564    0.0000 C   0  0  2  0  0  0
   32.6371  -18.0944    0.0000 C   0  0  2  0  0  0
   33.4622  -16.9585    0.0000 C   0  0
   32.6371  -15.8224    0.0000 S   0  0
   34.4550  -17.9513    0.0000 C   0  0
   34.4550  -15.9656    0.0000 C   0  0
   33.0672  -19.4179    0.0000 C   0  0
   34.4711  -19.4179    0.0000 O   0  0
   32.2392  -20.5573    0.0000 O   0  0
   28.6845  -15.5561    0.0000 N   0  0
   27.4714  -16.2564    0.0000 C   0  0
   28.6845  -18.3608    0.0000 O   0  0
   26.2416  -15.5464    0.0000 C   0  0
   25.0426  -16.2388    0.0000 C   0  0
   27.4713  -17.6507    0.0000 O   0  0
   23.8562  -15.5538    0.0000 O   0  0
   25.0424  -17.6505    0.0000 O   0  0
   22.6633  -16.2425    0.0000 C   0  0
   26.2416  -14.1490    0.0000 C   0  0
   27.4701  -13.4398    0.0000 C   0  0
   27.4700  -12.0389    0.0000 C   0  0
   26.2568  -11.3387    0.0000 C   0  0
   25.0284  -12.0480    0.0000 C   0  0
   25.0285  -13.4488    0.0000 C   0  0
   21.4736  -15.5557    0.0000 C   0  0
   20.2605  -16.2560    0.0000 C   0  0
   20.2605  -17.6567    0.0000 C   0  0
   21.4502  -18.3436    0.0000 C   0  0
   22.6633  -17.6432    0.0000 C   0  0
   18.9283  -15.8231    0.0000 C   0  0
   18.1050  -16.9564    0.0000 C   0  0
   18.9283  -18.0896    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  1  0
 16 17  1  0
 14 18  2  0
 17 19  1  0
 17 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 21 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
M  END
> <Source_Id>
38885

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carindacillin sodium""

> <Canonical_Smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(=O)O

> <MMDid>
42072

> <Molecular_Formula>
C26H26N2O6S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
494.151159

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
   20.0200  -24.2200    0.0000 C   0  0
   21.2100  -24.9200    0.0000 C   0  0
   22.4000  -24.2200    0.0000 C   0  0
   22.4000  -22.8900    0.0000 C   0  0
   21.2100  -22.1900    0.0000 C   0  0
   20.0200  -22.8900    0.0000 N   0  0
   21.2100  -26.3200    0.0000 O   0  0
   20.0200  -27.0200    0.0000 C   0  0
   23.5900  -22.1900    0.0000 C   0  0
   24.7800  -22.8200    0.0000 C   0  0
   23.5900  -20.7900    0.0000 C   0  0
   22.4700  -19.9500    0.0000 C   0  0
   22.8900  -18.6200    0.0000 C   0  0
   24.2900  -18.6900    0.0000 C   0  0
   24.7100  -19.9500    0.0000 S   0  0
   25.2700  -24.1500    0.0000 C   0  0
   26.6000  -24.1500    0.0000 C   0  0
   27.0200  -22.8200    0.0000 C   0  0
   25.9000  -22.0500    0.0000 S   0  0
   18.8047  -22.1949    0.0000 C   0  0
   20.0200  -21.4900    0.0000 C   0  0
  3  4  1  0
  4  9  2  0
  4  5  1  0
  9 10  1  0
  5  6  1  0
  9 11  1  0
  6  1  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1  2  1  0
  2  7  1  0
  2  3  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
  7  8  1  0
  6 20  1  0
  6 21  1  0
M  END
> <Source_Id>
38886

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Timepidium bromide""

> <Canonical_Smiles>
COC1CC(=C(c2cccs2)c3cccs3)CN(C)(C)C1

> <MMDid>
42073

> <Molecular_Formula>
C17H22NOS2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.114281

$$$$

  SciTegic01210911002D

 30 31  0  0  1  0            999 V2000
   25.5864  -21.2498    0.0000 C   0  0  2  0  0  0
   25.5878  -22.6461    0.0000 C   0  0
   26.9097  -22.6373    0.0000 N   0  0
   26.9712  -21.2449    0.0000 C   0  0  2  0  0  0
   27.9796  -23.6236    0.0000 S   0  0
   24.6054  -23.6412    0.0000 O   0  0
   28.9903  -24.6215    0.0000 O   0  0
   24.8834  -20.0325    0.0000 N   0  0
   28.9688  -22.5870    0.0000 O   0  0
   27.0215  -24.6279    0.0000 O   0  0
   27.9533  -20.3021    0.0000 C   0  0
   29.3638  -20.3021    0.0000 O   0  0
   30.0656  -19.0864    0.0000 C   0  0
   31.4503  -19.0866    0.0000 N   0  0
   29.3576  -17.8595    0.0000 O   0  0
   23.6760  -20.7448    0.0000 C   0  0
   22.4579  -20.0416    0.0000 C   0  0
   21.2398  -20.7448    0.0000 C   0  0
   20.0218  -20.0416    0.0000 C   0  0
   23.6827  -22.1513    0.0000 O   0  0
   22.4579  -18.6353    0.0000 N   0  0
   18.9764  -20.9828    0.0000 S   0  0
   19.5486  -22.2677    0.0000 C   0  0
   20.9474  -22.1207    0.0000 N   0  0
   18.8348  -23.5036    0.0000 N   0  0
   23.6052  -17.9210    0.0000 O   0  0
   23.6052  -16.5145    0.0000 C   0  0
   22.4039  -15.8211    0.0000 C   0  0
   21.2020  -16.5152    0.0000 O   0  0
   22.4038  -14.4158    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  2  6  2  0
  5  7  1  0
  1  8  1  1
  5  9  2  0
  5 10  2  0
  4 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  2  0
 17 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 23 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 21 26  1  0
M  END
> <Source_Id>
38890

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carumonam sodium""

> <Canonical_Smiles>
NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O

> <MMDid>
42074

> <Molecular_Formula>
C12H14N6O10S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
466.021286

$$$$

  SciTegic01210911002D

 46 50  0  0  1  0            999 V2000
   27.3828  -16.3512    0.0000 C   0  0  2  0  0  0
   27.3828  -17.7356    0.0000 N   0  0
   28.5817  -18.4276    0.0000 C   0  0
   29.7807  -17.7356    0.0000 C   0  0
   29.7807  -16.3512    0.0000 C   0  0
   28.5817  -15.6590    0.0000 S   0  0
   25.9984  -16.3512    0.0000 C   0  0  1  0  0  0
   25.9984  -17.7356    0.0000 C   0  0
   24.7997  -15.6590    0.0000 N   0  0
   23.6006  -16.3512    0.0000 C   0  0
   23.6006  -17.7356    0.0000 O   0  0
   24.7997  -18.4276    0.0000 O   0  0
   22.4018  -15.6590    0.0000 C   0  0  2  0  0  0
   30.9980  -18.4387    0.0000 C   0  0
   28.5817  -19.8117    0.0000 C   0  0
   27.3662  -20.5137    0.0000 O   0  0
   29.7639  -20.4943    0.0000 O   0  0
   21.1836  -16.3628    0.0000 N   0  0
   19.9861  -15.6713    0.0000 C   0  0
   19.9862  -14.2873    0.0000 O   0  0
   32.2136  -17.7373    0.0000 N   0  0
   33.4294  -18.4398    0.0000 C   0  0
   34.6518  -17.7347    0.0000 C   0  0
   34.6523  -16.3236    0.0000 C   0  0
   33.4364  -15.6210    0.0000 C   0  0
   32.2141  -16.3262    0.0000 C   0  0
   35.8794  -15.6155    0.0000 C   0  0
   37.0999  -16.3205    0.0000 C   0  0
   38.2893  -15.6342    0.0000 S   0  0
   39.5115  -14.9287    0.0000 O   0  0
   38.9883  -16.8458    0.0000 O   0  0
   37.5780  -14.4015    0.0000 O   0  0
   22.4018  -14.2223    0.0000 C   0  0
   23.6159  -13.5214    0.0000 C   0  0
   23.6158  -12.1103    0.0000 C   0  0
   22.3938  -11.4047    0.0000 C   0  0
   21.1797  -12.1057    0.0000 C   0  0
   21.1797  -13.5168    0.0000 C   0  0
   18.7547  -16.3819    0.0000 C   0  0
   17.6173  -15.5541    0.0000 C   0  0
   16.4742  -16.3816    0.0000 N   0  0
   16.9079  -17.7244    0.0000 C   0  0
   18.3190  -17.7268    0.0000 N   0  0
   16.2002  -18.9452    0.0000 C   0  0
   16.9036  -20.1685    0.0000 O   0  0
   14.7711  -18.9427    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 13 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 33 38  1  0
 19 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 39 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
M  END
> <Source_Id>
38891

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefpimizole sodium""

> <Canonical_Smiles>
OC(=O)C1=C(CN2=CC=C(CCS(=O)(=O)O)C=C2)CS[C@@H]3[C@H](NC(=O)[C@H](NC(=O)c4c[nH]c(n4)C(=O)O)c5ccccc5)C(=O)N13

> <MMDid>
42075

> <Molecular_Formula>
C28H27N6O10S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.123011

$$$$

  SciTegic01210911002D

 33 36  0  0  1  0            999 V2000
   27.9394  -21.1152    0.0000 C   0  0
   27.9394  -22.4902    0.0000 C   0  0
   29.1331  -23.1777    0.0000 C   0  0
   29.1331  -20.4276    0.0000 C   0  0
   30.3199  -21.1152    0.0000 C   0  0
   30.3139  -22.4902    0.0000 C   0  0
   31.5018  -23.1827    0.0000 C   0  0
   32.6957  -22.5003    0.0000 C   0  0
   31.5136  -20.4328    0.0000 C   0  0  2  0  0  0
   32.6957  -21.1281    0.0000 C   0  0  2  0  0  0
   32.7182  -18.3854    0.0000 C   0  0
   31.5248  -19.0612    0.0000 C   0  0
   33.9002  -19.0807    0.0000 C   0  0  1  0  0  0
   33.8837  -20.4480    0.0000 C   0  0  1  0  0  0
   36.2518  -20.4767    0.0000 C   0  0
   36.2684  -19.1094    0.0000 C   0  0
   35.0926  -18.4115    0.0000 C   0  0  2  0  0  0
   35.0856  -17.0316    0.0000 O   0  0
   33.8910  -17.7053    0.0000 C   0  0
   26.7489  -23.1784    0.0000 O   0  0
   25.5577  -22.4913    0.0000 C   0  0
   24.3673  -23.1795    0.0000 N   0  0
   25.5570  -21.1163    0.0000 O   0  0
   23.1761  -22.4927    0.0000 C   0  0
   24.3680  -24.5546    0.0000 C   0  0
   35.0786  -15.6565    0.0000 P   0  0
   35.0716  -14.2816    0.0000 O   0  0
   36.4536  -15.6565    0.0000 O   0  0
   33.7035  -15.6565    0.0000 O   0  0
   23.1754  -21.0700    0.0000 C   0  0
   21.9586  -20.3682    0.0000 Cl  0  0
   25.5814  -25.2543    0.0000 C   0  0
   25.5825  -26.6696    0.0000 Cl  0  0
 17 13  1  0
 14 15  1  1
  6  7  1  0
 17 18  1  1
  7  8  1  0
 13 19  1  1
 10  8  1  6
  2 20  1  0
  9  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  3  6  2  0
 21 23  2  0
  5  4  2  0
 22 24  1  0
  4  1  1  0
  9 10  1  0
 10 14  1  0
 22 25  1  0
 13 11  1  0
 11 12  1  0
 18 26  1  0
  9 12  1  1
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1  2  2  0
  5  6  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 24 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  1  0
M  END
> <Source_Id>
38892

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Estramustine phosphate sodium""

> <Canonical_Smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP(=O)(O)O

> <MMDid>
42076

> <Molecular_Formula>
C23H32Cl2NO6P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.13443142

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
   30.6869  -21.3442    0.0000 O   0  0
   31.8984  -20.6367    0.0000 S   0  0
   32.5492  -21.8889    0.0000 O   0  0
   31.3182  -19.3563    0.0000 O   0  0
   33.1507  -20.0000    0.0000 O   0  0
   29.4703  -20.6499    0.0000 C   0  0
   28.2648  -21.3612    0.0000 C   0  0
   27.0482  -20.6669    0.0000 C   0  0
   27.0411  -19.2661    0.0000 C   0  0
   28.2507  -18.5596    0.0000 C   0  0
   29.4674  -19.2539    0.0000 C   0  0
   25.8245  -18.5718    0.0000 C   0  0
   25.8176  -17.1710    0.0000 C   0  0
   24.6149  -19.2781    0.0000 C   0  0
   27.0284  -16.4683    0.0000 C   0  0
   27.0212  -15.0674    0.0000 C   0  0
   25.8047  -14.3732    0.0000 C   0  0
   24.5950  -15.0795    0.0000 C   0  0
   24.6020  -16.4803    0.0000 N   0  0
   23.4068  -18.5842    0.0000 C   0  0
   22.1738  -19.2907    0.0000 C   0  0
   22.2041  -20.6915    0.0000 C   0  0
   23.4207  -21.3858    0.0000 C   0  0
   24.6303  -20.6793    0.0000 C   0  0
   20.9944  -21.3978    0.0000 O   0  0
   19.7779  -20.7035    0.0000 S   0  0
   18.5554  -20.0000    0.0000 O   0  0
   19.0812  -21.9189    0.0000 O   0  0
   20.4828  -19.4931    0.0000 O   0  0
  1  6  1  0
 12 14  1  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 11  6  1  0
 22 25  1  0
  2  5  1  0
 25 26  1  0
  9 12  1  0
 26 27  1  0
 26 28  2  0
 12 13  1  0
 26 29  2  0
M  END
> <Source_Id>
38894

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium picosulfate""

> <Canonical_Smiles>
OS(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)O)cc2)c3ccccn3

> <MMDid>
42077

> <Molecular_Formula>
C18H15NO8S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.023911

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
   16.0946  -10.0800    0.0000 O   0  0
   17.3070  -12.1800    0.0000 O   0  0
   18.5195  -11.4800    0.0000 C   0  0
   18.5195  -10.0800    0.0000 C   0  0
   17.3070   -9.3800    0.0000 C   0  0
   19.7319  -12.1800    0.0000 C   0  0
   20.9444  -11.4800    0.0000 C   0  0
   20.9444  -10.0800    0.0000 C   0  0
   19.7319   -9.3800    0.0000 C   0  0
   22.1460  -12.1738    0.0000 N   0  0
   17.3070   -7.9801    0.0000 O   0  0
    7.4200  -10.0800    0.0000 C   0  0
    7.4200  -11.4800    0.0000 C   0  0
    8.6324  -12.1800    0.0000 C   0  0
    9.8449  -11.4800    0.0000 C   0  0
    9.8449  -10.0800    0.0000 C   0  0
    8.6324   -9.3800    0.0000 C   0  0
   11.0573  -12.1800    0.0000 C   0  0
   12.2697  -11.4800    0.0000 O   0  0
   11.0573   -9.3800    0.0000 O   0  0
    6.2076   -9.3800    0.0000 N   0  0
   11.0573  -13.5800    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
  5 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15 18  1  0
 18 19  2  0
 16 20  1  0
 12 21  1  0
 18 22  1  0
M  END
> <Source_Id>
38897

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aluminoparaaminosalicylate calcium""

> <Canonical_Smiles>
Nc1ccc(C(=O)O)c(O)c1.Nc2ccc(C(=O)O)c(O)c2

> <MMDid>
42078

> <Molecular_Formula>
C14H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.085188

$$$$

  SciTegic01210911002D

 29 28  0  0  0  0            999 V2000
   13.4013  -17.0337    0.0000 O   0  0
   14.0905  -18.2436    0.0000 C   0  0
   15.4839  -18.2481    0.0000 C   0  0
   16.1878  -17.0426    0.0000 N   0  0
   19.6709  -18.2647    0.0000 C   0  0
   21.0705  -18.2647    0.0000 C   0  0
   21.7740  -17.0514    0.0000 O   0  0
   18.9746  -17.0514    0.0000 N   0  0
   15.4846  -13.0300    0.0000 C   0  0
   21.7939  -14.2503    0.0000 O   0  0
   21.0904  -13.0371    0.0000 C   0  0
   19.6908  -13.0371    0.0000 C   0  0
   18.9945  -14.2503    0.0000 N   0  0
   20.1912  -16.3613    0.0000 C   0  0
   20.1981  -14.9617    0.0000 C   0  0
   16.8771  -18.2525    0.0000 C   0  0
   18.2705  -18.2569    0.0000 C   0  0
   14.9719  -14.9467    0.0000 C   0  0
   14.9719  -16.3463    0.0000 C   0  0
   21.7939  -11.8240    0.0000 O   0  0
   21.7740  -19.4779    0.0000 O   0  0
   13.3903  -19.4546    0.0000 O   0  0
   18.2840  -13.0297    0.0000 C   0  0
   16.8842  -13.0320    0.0000 C   0  0
   13.7590  -14.2428    0.0000 O   0  0
   16.1899  -14.2465    0.0000 N   0  0
   15.8924  -12.0379    0.0000 N   0  0
   17.8760  -12.0379    0.0000 O   0  0
   14.4928  -12.0379    0.0000 C   0  0
  4 16  1  0
 16 17  1  0
 17  8  1  0
 26  9  1  0
 18 19  1  0
 19  4  1  0
 26 18  1  0
  2  3  1  0
  5  6  1  0
 11 20  2  0
  6  7  2  0
  6 21  1  0
  8  5  1  0
  2 22  2  0
 10 11  1  0
 11 12  1  0
 13 23  1  0
 23 24  1  0
 18 25  2  0
 12 13  1  0
  3  4  1  0
 24 27  1  0
  8 14  1  0
 24 28  2  0
 14 15  1  0
 27 29  1  0
 15 13  1  0
  1  2  1  0
M  END
> <Source_Id>
38898

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadodiamide hydrate""

> <Canonical_Smiles>
CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O

> <MMDid>
42079

> <Molecular_Formula>
C16H29N5O8

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.201615

$$$$

  SciTegic01210911002D

 22 24  0  0  1  0            999 V2000
   28.3306  -36.1582    0.0000 C   0  0
   28.6501  -35.0172    0.0000 C   0  0
   29.4716  -35.8843    0.0000 C   0  0  2  0  0  0
   29.7911  -34.7434    0.0000 C   0  0  1  0  0  0
   28.5589  -33.4655    0.0000 N   0  0
   31.2971  -35.8843    0.0000 C   0  0
   31.0233  -34.7434    0.0000 C   0  0
   32.3012  -36.4320    0.0000 C   0  0
   33.3509  -37.2991    0.0000 O   0  0
   34.5375  -37.2991    0.0000 C   0  0
   35.1308  -36.2494    0.0000 C   0  0  1  0  0  0
   35.1308  -38.3944    0.0000 O   0  0
   36.3175  -36.2494    0.0000 C   0  0
   34.5375  -35.2453    0.0000 C   0  0
   35.1308  -34.1957    0.0000 O   0  0
   37.0052  -37.4410    0.0000 C   0  0
   38.3684  -37.4413    0.0000 C   0  0
   39.0503  -36.2608    0.0000 C   0  0
   38.3627  -35.0692    0.0000 C   0  0
   36.9994  -35.0689    0.0000 C   0  0
   27.8294  -32.3124    0.0000 C   0  0
   27.3618  -34.0621    0.0000 C   0  0
  1  2  1  0
  3  1  1  6
  4  2  1  1
  3  5  1  0
  3  6  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 11 14  1  6
 14 15  1  0
  4  5  1  0
  7  8  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 20  1  0
  5 21  1  0
  5 22  1  0
M  END
> <Source_Id>
38899

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hyoscyamine methylbromide""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

> <MMDid>
42080

> <Molecular_Formula>
C18H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.191269

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
   28.2465  -15.2155    0.0000 C   0  0  2  0  0  0
   28.2465  -16.6197    0.0000 C   0  0
   29.6507  -16.6197    0.0000 N   0  0
   29.6507  -15.2155    0.0000 C   0  0  2  0  0  0
   30.9846  -17.0409    0.0000 C   0  0  2  0  0  0
   31.8270  -15.9175    0.0000 C   0  0
   30.9846  -14.7941    0.0000 S   0  0
   32.8100  -16.9004    0.0000 C   0  0
   32.8100  -14.9345    0.0000 C   0  0
   31.4761  -18.3747    0.0000 C   0  0
   32.8800  -18.3747    0.0000 O   0  0
   30.6334  -19.4980    0.0000 O   0  0
   27.0530  -14.5133    0.0000 N   0  0
   25.8595  -15.2155    0.0000 C   0  0
   27.0530  -17.3216    0.0000 O   0  0
   25.8595  -16.6197    0.0000 O   0  0
   24.6406  -14.5182    0.0000 C   0  0
   23.4487  -15.2132    0.0000 O   0  0
   22.2358  -14.5128    0.0000 C   0  0
   24.6346  -13.1539    0.0000 C   0  0
   22.2355  -13.0841    0.0000 C   0  0
   21.0235  -12.3846    0.0000 C   0  0
   19.8119  -13.0845    0.0000 C   0  0
   19.8121  -14.5133    0.0000 C   0  0
   21.0240  -15.2127    0.0000 C   0  0
   25.8449  -12.4480    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  4  7  1  1
  6  8  1  0
  6  9  1  0
  5 10  1  6
 10 11  1  0
 10 12  2  0
  1 13  1  1
 13 14  1  0
  2 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 25  1  0
 20 26  1  0
M  END
> <Source_Id>
38900

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Propicillin potassium""

> <Canonical_Smiles>
CCC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O

> <MMDid>
42081

> <Molecular_Formula>
C18H22N2O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.124944

$$$$

  SciTegic01210911002D

 30 33  0  0  1  0            999 V2000
   30.2971  -20.3672    0.0000 C   0  0  2  0  0  0
   30.7144  -21.7032    0.0000 C   0  0
   32.1155  -21.7188    0.0000 C   0  0
   32.5633  -20.3912    0.0000 C   0  0
   31.4390  -19.5551    0.0000 O   0  0
   26.7080  -18.2757    0.0000 C   0  0  2  0  0  0
   26.7080  -19.6767    0.0000 N   0  0
   27.8990  -20.3772    0.0000 C   0  0
   29.0899  -19.6767    0.0000 C   0  0
   29.0899  -18.2757    0.0000 C   0  0
   27.8990  -17.5751    0.0000 S   0  0
   25.3071  -18.2757    0.0000 C   0  0  1  0  0  0
   25.3071  -19.6767    0.0000 C   0  0
   24.0460  -17.5751    0.0000 N   0  0
   22.8552  -18.2757    0.0000 C   0  0
   22.8552  -19.6767    0.0000 O   0  0
   24.0460  -20.3772    0.0000 O   0  0
   21.6642  -17.5751    0.0000 C   0  0
   20.4033  -18.2757    0.0000 C   0  0
   19.3525  -17.4349    0.0000 C   0  0
   18.1616  -18.2056    0.0000 S   0  0
   18.5820  -19.6067    0.0000 C   0  0
   19.9829  -19.6067    0.0000 N   0  0
   21.6642  -16.1740    0.0000 N   0  0
   27.8990  -21.7783    0.0000 C   0  0
   29.0899  -22.4789    0.0000 O   0  0
   26.6381  -22.4789    0.0000 O   0  0
   17.7413  -20.7274    0.0000 N   0  0
   22.8551  -15.4924    0.0000 O   0  0
   22.8551  -14.0924    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  6 11  1  1
  6 12  1  0
 12 13  1  0
  7 13  1  0
 12 14  1  1
 14 15  1  0
 15 16  2  0
 13 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 18 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
  1  9  1  1
 24 29  1  0
 29 30  1  0
M  END
> <Source_Id>
38903

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefovecin sodium""

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)[C@@H]3CCCO3)\c4csc(N)n4

> <MMDid>
42082

> <Molecular_Formula>
C17H19N5O6S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.077677

$$$$

  SciTegic01210911002D

 34 37  0  0  1  0            999 V2000
   24.9537  -19.5120    0.0000 C   0  0  2  0  0  0
   24.9537  -20.9041    0.0000 N   0  0
   26.1594  -21.6001    0.0000 C   0  0
   27.3650  -20.9041    0.0000 C   0  0
   27.3650  -19.5120    0.0000 C   0  0
   26.1594  -18.8159    0.0000 S   0  0
   23.5614  -19.5120    0.0000 C   0  0  1  0  0  0
   23.5614  -20.9041    0.0000 C   0  0
   22.3560  -18.8159    0.0000 N   0  0
   21.1503  -19.5120    0.0000 C   0  0
   21.1503  -20.9041    0.0000 O   0  0
   22.3560  -21.6001    0.0000 O   0  0
   19.9446  -18.8159    0.0000 C   0  0
   28.5892  -21.6113    0.0000 C   0  0
   18.7197  -19.5235    0.0000 C   0  0
   17.5869  -18.6913    0.0000 C   0  0
   16.4406  -19.5101    0.0000 S   0  0
   16.8651  -20.9232    0.0000 C   0  0
   18.2735  -20.9347    0.0000 N   0  0
   19.9445  -17.4024    0.0000 N   0  0
   26.1594  -23.0090    0.0000 C   0  0
   27.3757  -23.7112    0.0000 O   0  0
   24.9448  -23.7104    0.0000 O   0  0
   29.7630  -20.9343    0.0000 S   0  0
   30.9662  -21.6297    0.0000 C   0  0
   32.1514  -20.9463    0.0000 C   0  0
   32.1514  -19.5454    0.0000 C   0  0
   33.4836  -21.3792    0.0000 O   0  0
   34.3069  -20.2458    0.0000 C   0  0
   33.4836  -19.1126    0.0000 C   0  0
   16.0597  -22.0540    0.0000 N   0  0
   30.9659  -23.0147    0.0000 O   0  0
   21.1487  -16.7072    0.0000 O   0  0
   21.1487  -15.3072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 13 20  2  0
  3 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 27 30  1  0
 18 31  1  0
 25 32  2  0
 20 33  1  0
 33 34  1  0
M  END
> <Source_Id>
38904

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ceftiofur sodium""

> <Canonical_Smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)\c4csc(N)n4

> <MMDid>
42083

> <Molecular_Formula>
C19H17N5O7S3

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
5

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
523.029013

$$$$

  SciTegic01210911002D

 19 21  0  0  1  0            999 V2000
    6.8546   -6.4433    0.0000 C   0  0  1  0  0  0
    6.8546   -7.8009    0.0000 C   0  0
    8.1443   -7.8009    0.0000 N   0  0
    8.1443   -6.4433    0.0000 C   0  0  2  0  0  0
    9.4340   -8.2081    0.0000 C   0  0
   10.2486   -7.1221    0.0000 C   0  0
    9.4340   -6.0360    0.0000 S   0  0
    9.8414   -9.4978    0.0000 C   0  0
   11.1989   -9.4978    0.0000 O   0  0
    9.0946  -10.5839    0.0000 O   0  0
    5.6437   -5.7441    0.0000 C   0  0  1  0  0  0
    4.4327   -6.4433    0.0000 C   0  0
    5.6437   -8.5000    0.0000 O   0  0
    5.6440   -4.3304    0.0000 O   0  0
   11.6199   -7.1224    0.0000 C   0  0
   12.4509   -8.2667    0.0000 O   0  0
   13.7960   -7.8300    0.0000 C   0  0
   13.7963   -6.4157    0.0000 C   0  0
   12.4514   -5.9785    0.0000 C   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  1  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  4  7  1  1
  5  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
 11 12  1  0
  2 13  2  0
 11 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 19  1  0
  6 15  1  6
M  END
> <Source_Id>
38910

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Faropenem sodium""

> <Canonical_Smiles>
C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)C3CCCO3

> <MMDid>
42084

> <Molecular_Formula>
C12H15NO5S

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
285.067095

$$$$

  SciTegic01210911002D

 46 50  0  0  1  0            999 V2000
   22.1552  -16.1088    0.0000 N   0  0
   23.3683  -16.8070    0.0000 C   0  0
   24.5813  -16.1017    0.0000 C   0  0
   25.7942  -16.7999    0.0000 C   0  0  1  0  0  0
   27.0002  -16.0947    0.0000 C   0  0
   28.2132  -16.7929    0.0000 O   0  0
   22.0095  -14.7097    0.0000 C   0  0
   20.8841  -16.6751    0.0000 C   0  0
   19.9439  -15.6381    0.0000 C   0  0  1  0  0  0
   20.6434  -14.4282    0.0000 C   0  0  2  0  0  0
   19.9410  -13.2199    0.0000 C   0  0
   18.5460  -13.2214    0.0000 C   0  0
   17.8534  -14.4314    0.0000 C   0  0
   18.5487  -15.6396    0.0000 C   0  0
   23.3713  -18.2104    0.0000 O   0  0
   25.7973  -18.2033    0.0000 C   0  0
   26.9971  -14.6913    0.0000 O   0  0
   27.0081  -18.8988    0.0000 C   0  0
   27.0103  -20.2974    0.0000 C   0  0
   28.2281  -21.0000    0.0000 C   0  0
   29.4429  -20.2921    0.0000 C   0  0
   29.4398  -18.8887    0.0000 C   0  0
   28.2220  -18.1932    0.0000 C   0  0
   22.1552  -16.1088    0.0000 N   0  0
   23.3683  -16.8070    0.0000 C   0  0
   23.3713  -18.2104    0.0000 O   0  0
   24.5813  -16.1017    0.0000 C   0  0
   25.7942  -16.7999    0.0000 C   0  0  1  0  0  0
   27.0002  -16.0947    0.0000 C   0  0
   28.2132  -16.7929    0.0000 O   0  0
   26.9971  -14.6913    0.0000 O   0  0
   25.7973  -18.2033    0.0000 C   0  0
   27.0081  -18.8988    0.0000 C   0  0
   27.0103  -20.2974    0.0000 C   0  0
   28.2281  -21.0000    0.0000 C   0  0
   29.4429  -20.2921    0.0000 C   0  0
   29.4398  -18.8887    0.0000 C   0  0
   28.2220  -18.1932    0.0000 C   0  0
   22.0095  -14.7097    0.0000 C   0  0
   20.6434  -14.4282    0.0000 C   0  0  2  0  0  0
   19.9439  -15.6381    0.0000 C   0  0  1  0  0  0
   18.5487  -15.6396    0.0000 C   0  0
   17.8534  -14.4314    0.0000 C   0  0
   18.5460  -13.2214    0.0000 C   0  0
   19.9410  -13.2199    0.0000 C   0  0
   20.8841  -16.6751    0.0000 C   0  0
  4  5  1  0
  1  2  1  0
  5  6  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  6
  2 15  2  0
  2  3  1  0
  4 16  1  1
  1  7  1  0
  5 17  2  0
  7 10  1  0
 16 18  1  0
  9  8  1  0
  8  1  1  0
  3  4  1  0
 18 19  2  0
 19 20  1  0
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 28 29  1  0
 24 25  1  0
 29 30  1  0
 41 40  1  0
 40 45  1  6
 45 44  1  0
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 46 24  1  0
 27 28  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <Source_Id>
38911

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Kad 1229""

> <Canonical_Smiles>
OC(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc3ccccc3.OC(=O)[C@H](CC(=O)N4C[C@H]5CCCC[C@H]5C4)Cc6ccccc6

> <MMDid>
42085

> <Molecular_Formula>
C38H50N2O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.366888

$$$$

  SciTegic01210911002D

 42 46  0  0  1  0            999 V2000
   29.1222  -17.0668    0.0000 C   0  0  2  0  0  0
   29.1222  -18.4497    0.0000 N   0  0
   30.3199  -19.1409    0.0000 C   0  0
   31.5174  -18.4497    0.0000 C   0  0
   31.5174  -17.0668    0.0000 C   0  0
   30.3199  -16.3754    0.0000 S   0  0
   27.7393  -17.0668    0.0000 C   0  0  1  0  0  0
   27.7393  -18.4497    0.0000 C   0  0
   26.5420  -16.3754    0.0000 N   0  0
   25.3444  -17.0668    0.0000 C   0  0
   25.3444  -18.4497    0.0000 O   0  0
   26.5420  -19.1409    0.0000 O   0  0
   24.1468  -16.3754    0.0000 C   0  0  2  0  0  0
   32.7332  -19.1520    0.0000 C   0  0
   30.3199  -20.5236    0.0000 C   0  0
   29.1056  -21.2247    0.0000 O   0  0
   31.5006  -21.2053    0.0000 O   0  0
   22.9300  -17.0784    0.0000 N   0  0
   21.7338  -16.3878    0.0000 C   0  0
   33.9355  -18.4579    0.0000 S   0  0
   35.1328  -19.1495    0.0000 C   0  0
   35.6025  -20.5196    0.0000 N   0  0
   36.9856  -20.4774    0.0000 N   0  0
   37.3732  -19.0785    0.0000 N   0  0
   36.2295  -18.2996    0.0000 N   0  0
   36.2295  -16.8915    0.0000 C   0  0
   20.5039  -17.0976    0.0000 C   0  0
   24.1465  -14.9285    0.0000 C   0  0
   25.3767  -14.2179    0.0000 C   0  0
   25.3764  -12.8024    0.0000 C   0  0
   24.1505  -12.0950    0.0000 C   0  0
   22.9202  -12.8057    0.0000 C   0  0
   22.9205  -14.2211    0.0000 C   0  0
   24.1502  -10.6822    0.0000 O   0  0
   21.7342  -14.9994    0.0000 O   0  0
   19.2660  -16.3822    0.0000 C   0  0
   18.0399  -17.0894    0.0000 C   0  0
   18.0393  -18.5049    0.0000 C   0  0
   19.2772  -19.2203    0.0000 N   0  0
   20.5034  -18.5130    0.0000 C   0  0
   19.2666  -14.9993    0.0000 O   0  0
   16.8197  -19.2086    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  1  0
 25 26  1  0
 19 27  1  0
 13 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 28 33  1  0
 31 34  1  0
 19 35  2  0
 27 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 27 40  1  0
 36 41  1  0
 38 42  1  0
M  END
> <Source_Id>
38912

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefpiramide sodium""

> <Canonical_Smiles>
Cc1cc(O)c(cn1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5

> <MMDid>
42086

> <Molecular_Formula>
C25H24N8O7S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
8

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.120939

$$$$

  SciTegic01210911002D

 22 20  0  0  0  0            999 V2000
    8.1028  -11.7978    0.0000 C   0  0
    9.3212  -12.4904    0.0000 C   0  0
    6.8947  -12.4904    0.0000 C   0  0
    8.1028  -10.4007    0.0000 C   0  0
    9.3212  -13.9060    0.0000 C   0  0
   10.5292  -11.7918    0.0000 O   0  0
    6.8947  -13.9060    0.0000 C   0  0
    9.3036   -9.7024    0.0000 O   0  0
    6.8888   -9.7081    0.0000 O   0  0
    8.1028  -14.6161    0.0000 C   0  0
   11.7430  -12.4844    0.0000 C   0  0
   12.9440  -11.7861    0.0000 C   0  0
   11.7430  -13.8815    0.0000 O   0  0
   20.1666  -13.4506    0.0000 C   0  0
   18.9703  -14.1824    0.0000 O   0  0
   21.3887  -14.1250    0.0000 C   0  0
   20.1800  -11.9581    0.0000 O   0  0
   22.5850  -13.3932    0.0000 N   0  0
   20.1578   -8.4054    0.0000 C   0  0
   20.1508   -7.0071    0.0000 O   0  0
   18.9496   -9.1141    0.0000 O   0  0
   21.3733   -9.1019    0.0000 O   0  0
  4  8  1  0
  4  9  2  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  7 10  2  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  1  0
 19 21  1  0
 19 22  1  0
 19 20  2  0
M  END
> <Source_Id>
38913

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bufferin""

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)O.NCC(=O)O.OC(=O)O

> <MMDid>
42087

> <Molecular_Formula>
C12H15NO9

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
317.074684

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
   18.2306  -14.5033    0.0000 C   0  0
   18.2306  -15.9298    0.0000 C   0  0
   19.4350  -13.7957    0.0000 C   0  0
   16.9267  -14.0705    0.0000 N   0  0
   19.4350  -16.6140    0.0000 N   0  0
   16.9267  -16.3625    0.0000 N   0  0
   20.6570  -14.5324    0.0000 N   0  0
   19.4350  -12.4159    0.0000 O   0  0
   16.1083  -15.2281    0.0000 C   0  0
   16.3072  -12.7899    0.0000 C   0  0
   20.6570  -15.8772    0.0000 C   0  0
   19.4350  -18.0464    0.0000 C   0  0
   21.9258  -13.7084    0.0000 C   0  0
   21.9082  -16.5321    0.0000 O   0  0
   29.7084  -15.0377    0.0000 C   0  0
   30.9149  -15.7371    0.0000 C   0  0
   28.4902  -15.7371    0.0000 C   0  0
   29.7142  -13.7789    0.0000 C   0  0
   30.9149  -17.1360    0.0000 C   0  0
   28.4902  -17.1360    0.0000 C   0  0
   28.4960  -13.0679    0.0000 O   0  0
   30.9206  -13.0739    0.0000 O   0  0
   29.7084  -17.8412    0.0000 C   0  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  7 13  1  0
 11 14  2  0
  6  9  2  0
  7 11  1  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  2  0
 18 21  2  0
 18 22  1  0
 19 23  2  0
 20 23  1  0
M  END
> <Source_Id>
38914

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium caffeine benzoate""

> <Canonical_Smiles>
CN1C(=O)N(C)c2ncn(C)c2C1=O.OC(=O)c3ccccc3

> <MMDid>
42088

> <Molecular_Formula>
C15H16N4O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
316.117156

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   32.3787  -19.8801    0.0000 C   0  0
   31.5323  -18.7516    0.0000 C   0  0
   31.8850  -17.4115    0.0000 C   0  0
   33.1545  -16.7768    0.0000 C   0  0
   33.7893  -19.8801    0.0000 C   0  0
   34.3536  -17.4115    0.0000 C   0  0
   34.6357  -18.8222    0.0000 C   0  0
   30.6859  -16.6357    0.0000 C   0  0
   29.6280  -17.5526    0.0000 C   0  0
   30.1217  -18.7516    0.0000 C   0  0
   29.3458  -19.8801    0.0000 C   0  0
   30.6859  -15.2251    0.0000 S   0  0
   35.5526  -16.5652    0.0000 C   0  0
   36.7516  -17.2705    0.0000 C   0  0
   35.5526  -15.1545    0.0000 C   0  0
   30.6859  -13.8144    0.0000 O   0  0
   29.2753  -15.2251    0.0000 O   0  0
   32.0966  -15.2251    0.0000 O   0  0
   27.9395  -19.9103    0.0000 C   0  0
  3  4  2  0
  1  5  2  0
  4  6  1  0
  2  3  1  0
  5  7  1  0
  1  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  2 10  2  0
 10 11  1  0
  8 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 12 17  2  0
 12 18  2  0
 11 19  1  0
M  END
> <Source_Id>
38915

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate""

> <Canonical_Smiles>
CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)O

> <MMDid>
42089

> <Molecular_Formula>
C15H18O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.097666

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
   17.1189  -11.4745    0.0000 C   0  0
   15.9899  -10.7970    0.0000 C   0  0  1  0  0  0
   18.2932  -10.7970    0.0000 C   0  0  1  0  0  0
   17.1189  -12.7842    0.0000 C   0  0
   14.8155  -11.4745    0.0000 C   0  0
   15.9899   -9.4872    0.0000 C   0  0
   18.3141   -9.5195    0.0000 C   0  0  1  0  0  0
   15.9899  -13.4617    0.0000 C   0  0
   14.8155  -12.7842    0.0000 C   0  0
   13.6412  -10.7970    0.0000 C   0  0
   17.1642   -8.8098    0.0000 C   0  0
   18.3837   -8.1322    0.0000 C   0  0
   13.6863  -13.4617    0.0000 C   0  0
   12.5121  -11.4745    0.0000 C   0  0
   12.5121  -12.7842    0.0000 C   0  0
   11.3377  -13.4617    0.0000 O   0  0
   10.2086  -12.7842    0.0000 S   0  0
    8.8537  -12.1519    0.0000 O   0  0
    9.5311  -14.0941    0.0000 O   0  0
   10.8409  -11.5196    0.0000 O   0  0
   20.6419  -10.7970    0.0000 C   0  0
   20.6419   -9.4421    0.0000 C   0  0
   19.4676   -8.7645    0.0000 C   0  0
   19.4606   -7.3673    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  1  0
  7 12  1  1
  9 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  7 11  1  0
  8  9  1  0
 14 15  1  0
  2  6  1  1
  3 21  1  1
 21 22  1  0
 22 23  1  0
  7 23  1  0
 23 24  2  0
M  END
> <Source_Id>
38916

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium equilin sulfate""

> <Canonical_Smiles>
C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O

> <MMDid>
42090

> <Molecular_Formula>
C18H20O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.103146

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
   21.2800  -12.4600    0.0000 C   0  0
   21.2800  -13.8600    0.0000 C   0  0
   22.4700  -14.5600    0.0000 C   0  0
   23.7300  -13.8600    0.0000 C   0  0
   23.7300  -12.4600    0.0000 N   0  0
   22.4700  -11.7600    0.0000 C   0  0
   24.9200  -11.7600    0.0000 O   0  0
   24.9200  -14.5600    0.0000 S   0  0
   28.9100  -14.5600    0.0000 O   0  0
   32.5500  -13.8600    0.0000 C   0  0
   32.5500  -12.4600    0.0000 C   0  0
   31.3600  -11.7600    0.0000 C   0  0
   30.1000  -12.4600    0.0000 C   0  0
   30.1000  -13.8600    0.0000 N   0  0
   31.3600  -14.5600    0.0000 C   0  0
   28.9100  -11.7600    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  2  0
 14  9  1  0
 13 16  2  0
M  END
> <Source_Id>
38917

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pyrithione zinc""

> <Canonical_Smiles>
ON1C=CC=CC1=S.ON2C=CC=CC2=S

> <MMDid>
42091

> <Molecular_Formula>
C10H10N2O2S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.01837

$$$$

  SciTegic01210911002D

 53 52  0  0  1  0            999 V2000
   30.8112  -22.3825    0.0000 C   0  0
   30.8112  -20.9823    0.0000 C   0  0
   32.0248  -23.0826    0.0000 C   0  0
   29.5977  -23.0826    0.0000 N   0  0
   32.0248  -20.2823    0.0000 C   0  0
   29.5918  -20.2764    0.0000 I   0  0
   33.2383  -22.3884    0.0000 C   0  0
   32.0188  -24.4828    0.0000 I   0  0
   28.3841  -22.3942    0.0000 C   0  0
   33.2383  -20.9882    0.0000 C   0  0
   32.0248  -18.8821    0.0000 C   0  0
   34.4519  -23.0769    0.0000 N   0  0
   27.1823  -23.0885    0.0000 C   0  0
   28.3783  -20.9882    0.0000 O   0  0
   34.4519  -20.2707    0.0000 I   0  0
   30.8112  -18.1820    0.0000 O   0  0
   33.2383  -18.1820    0.0000 O   0  0
   35.6594  -22.3768    0.0000 C   0  0
   36.8671  -23.0709    0.0000 C   0  0
   35.6537  -20.9765    0.0000 O   0  0
   26.7512  -15.3718    0.0000 C   0  0
   27.9666  -14.7173    0.0000 C   0  0
   27.9666  -13.3148    0.0000 C   0  0
   26.7979  -12.6135    0.0000 C   0  0
   25.5824  -13.3148    0.0000 C   0  0
   25.5824  -14.6706    0.0000 C   0  0
   24.3201  -15.3718    0.0000 N   0  0
   24.3669  -12.5668    0.0000 I   0  0
   26.7979  -11.2110    0.0000 C   0  0
   28.0134  -10.5097    0.0000 O   0  0
   25.5824  -10.5097    0.0000 O   0  0
   29.1822  -12.6135    0.0000 I   0  0
   29.1822  -15.4186    0.0000 N   0  0
   26.7512  -16.7744    0.0000 I   0  0
   23.1046  -14.6238    0.0000 C   0  0
   21.8891  -15.3251    0.0000 C   0  0
   23.1046  -13.2213    0.0000 O   0  0
   30.3977  -14.7173    0.0000 C   0  0
   31.6132  -15.4186    0.0000 C   0  0
   30.3977  -13.3148    0.0000 O   0  0
   33.0138  -13.1835    0.0000 C   0  0
   34.2278  -12.4831    0.0000 N   0  0
   35.4418  -13.1835    0.0000 C   0  0
   36.6558  -12.4831    0.0000 C   0  0  1  0  0  0
   37.8698  -13.1835    0.0000 C   0  0  2  0  0  0
   39.0838  -12.4831    0.0000 C   0  0  1  0  0  0
   40.2978  -13.1368    0.0000 C   0  0  1  0  0  0
   41.4652  -12.4364    0.0000 C   0  0
   42.6791  -13.1368    0.0000 O   0  0
   36.6558  -11.0823    0.0000 O   0  0
   37.8698  -14.5842    0.0000 O   0  0
   39.0371  -11.0823    0.0000 O   0  0
   40.2978  -14.5842    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  7 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
  7 10  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 22 33  1  0
 21 34  1  0
 27 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 44 50  1  6
 45 51  1  6
 46 52  1  6
 47 53  1  1
M  STY  1   1 GEN
M  SLB  1   1   2
M  SCN  1   1 HT 
M  SAL   1 15  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
M  SAL   1 15  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
M  SAL   1  3  51  52  53
M  SDI   1  4   20.1600  -17.1500   20.1600   -9.5900
M  SDI   1  4   43.6100   -9.5900   43.6100  -17.1500
M  END
> <Source_Id>
38918

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meglumine sodium amidotrizoate""

> <Canonical_Smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I.CC(=O)Nc2c(I)c(NC(=O)C)c(I)c(C(=O)O)c2I

> <MMDid>
42092

> <Molecular_Formula>
C29H35I6N5O13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1422.649948

$$$$

  SciTegic01210911002D

 36 39  0  0  1  0            999 V2000
   17.5726  -26.3110    0.0000 C   0  0  2  0  0  0
   17.5726  -27.7109    0.0000 N   0  0
   18.7851  -28.4108    0.0000 C   0  0
   19.9976  -27.7109    0.0000 C   0  0
   19.9976  -26.3110    0.0000 C   0  0
   18.7851  -25.6110    0.0000 S   0  0
   16.1726  -26.3110    0.0000 C   0  0  1  0  0  0
   16.1726  -27.7109    0.0000 C   0  0
   14.9603  -25.6110    0.0000 N   0  0
   13.7476  -26.3110    0.0000 C   0  0
   13.7476  -27.7109    0.0000 O   0  0
   14.9603  -28.4108    0.0000 O   0  0
   12.5352  -25.6110    0.0000 C   0  0  2  0  0  0
   21.2286  -28.4220    0.0000 C   0  0
   18.7851  -29.8107    0.0000 C   0  0
   17.5557  -30.5206    0.0000 O   0  0
   19.9806  -30.5011    0.0000 O   0  0
   22.4380  -27.7239    0.0000 N   0  0
   23.6507  -28.4241    0.0000 C   0  0
   24.8635  -27.7239    0.0000 C   0  0
   24.8635  -26.3237    0.0000 C   0  0
   23.6507  -25.6235    0.0000 C   0  0
   22.4380  -26.3237    0.0000 C   0  0
   26.0706  -25.6267    0.0000 C   0  0
   27.2632  -26.3155    0.0000 N   0  0
   26.0707  -24.2230    0.0000 O   0  0
   11.3161  -26.3149    0.0000 S   0  0
   12.5352  -24.2231    0.0000 C   0  0
   11.3158  -27.7236    0.0000 O   0  0
   11.3161  -24.9146    0.0000 O   0  0
    9.9158  -26.3149    0.0000 O   0  0
   13.7469  -23.5236    0.0000 C   0  0
   13.7469  -22.1232    0.0000 C   0  0
   12.5341  -21.4231    0.0000 C   0  0
   11.3225  -22.1226    0.0000 C   0  0
   11.3225  -23.5230    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  1
  1  7  1  0
  7  8  1  0
  2  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  2  0
  8 12  2  0
 10 13  1  0
  4 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 13 28  1  6
 27 29  2  0
 27 30  2  0
 27 31  1  0
 28 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 36  1  0
M  END
> <Source_Id>
38921

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefsulodin sodium""

> <Canonical_Smiles>
NC(=O)C1=CC=N(CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)C=C1

> <MMDid>
42093

> <Molecular_Formula>
C22H21N4O8S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.080083

$$$$

  SciTegic01210911002D

 39 36  0  0  1  0            999 V2000
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  2  0  0  0
   30.7366  -15.8925    0.0000 C   0  0  1  0  0  0
   31.9472  -15.1916    0.0000 C   0  0  2  0  0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  0
   33.1577  -17.2942    0.0000 O   0  0
   31.9472  -13.7899    0.0000 O   0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  1  0  0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -15.8925    0.0000 C   0  0  2  0  0  0
   30.7366  -17.2942    0.0000 O   0  0
   31.9472  -15.1916    0.0000 C   0  0  1  0  0  0
   31.9472  -13.7899    0.0000 O   0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  0
   33.1577  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
   25.8944  -15.8925    0.0000 O   0  0
   27.1050  -15.1916    0.0000 C   0  0
   28.3155  -15.8925    0.0000 C   0  0  2  0  0  0
   29.5261  -15.1916    0.0000 C   0  0  1  0  0  0
   29.5261  -13.7899    0.0000 O   0  0
   30.7366  -15.8925    0.0000 C   0  0  2  0  0  0
   30.7366  -17.2942    0.0000 O   0  0
   31.9472  -15.1916    0.0000 C   0  0  1  0  0  0
   31.9472  -13.7899    0.0000 O   0  0
   33.1577  -15.8925    0.0000 C   0  0
   34.3683  -15.1916    0.0000 O   0  0
   33.1577  -17.2942    0.0000 O   0  0
   28.3155  -17.2942    0.0000 O   0  0
  3  4  1  0
  6 10  1  1
  4 11  1  1
  4  5  1  0
  5 12  1  1
  1  2  1  0
  3 13  1  6
  5  6  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  7  9  2  0
 16 17  1  0
 21 22  1  1
 17 18  1  1
 17 19  1  0
 19 20  1  1
 14 15  1  0
 16 26  1  6
 19 21  1  0
 21 23  1  0
 15 16  1  0
 23 24  1  0
 23 25  2  0
 29 30  1  0
 34 35  1  1
 30 31  1  1
 30 32  1  0
 32 33  1  1
 27 28  1  0
 29 39  1  6
 32 34  1  0
 34 36  1  0
 28 29  1  0
 36 37  1  0
 36 38  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30
M  SAL   1  9  31  32  33  34  35  36  37  38  39
M  SPA   1 13   1   2   3   4  11   5  12   6  10   7   8   9  13
M  SMT   1 3
M  SDI   1  4   24.8500  -18.2700   24.8500  -12.9500
M  SDI   1  4   35.3500  -12.9500   35.3500  -18.2700
M  END
> <Source_Id>
38922

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ferric gluconate""

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O

> <MMDid>
42094

> <Molecular_Formula>
C18H36O21

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.174915

$$$$

  SciTegic01210911002D

 10  8  0  0  0  0            999 V2000
   24.3833  -15.4700    0.0000 P   0  0
   24.3833  -14.0700    0.0000 O   0  0
   24.3833  -16.8700    0.0000 O   0  0
   25.8300  -15.4700    0.0000 O   0  0
   23.0300  -15.4700    0.0000 O   0  0
   24.3833  -15.4700    0.0000 P   0  0
   24.3833  -16.8700    0.0000 O   0  0
   25.8300  -15.4700    0.0000 O   0  0
   23.0300  -15.4700    0.0000 O   0  0
   24.3833  -14.0700    0.0000 O   0  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  2  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  2  0
M  STY  1   1 MUL
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1 10   1   2   3   4   5   6   7   8   9  10
M  SPA   1  5   1   3   4   5   2
M  SMT   1 2
M  SDI   1  4   21.6300  -17.5700   21.6300  -13.4400
M  SDI   1  4   26.7400  -13.4400   26.7400  -17.5700
M  END
> <Source_Id>
38926

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Monobasic calcium phosphate""

> <Canonical_Smiles>
OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
42095

> <Molecular_Formula>
H6O8P2

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.953794

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
   14.9678  -10.1298    0.0000 C   0  0
   16.3717  -10.1344    0.0000 C   0  0
   12.1730  -10.1209    0.0000 C   0  0
   12.8678  -11.3334    0.0000 C   0  0
   14.2652  -11.3378    0.0000 C   0  0
   14.2730   -8.9173    0.0000 C   0  0
   12.8756   -8.9129    0.0000 C   0  0
   10.7747  -10.1274    0.0000 N   0  0
    9.9528   -8.9964    0.0000 C   0  0
    8.6228   -9.4307    0.0000 C   0  0
    8.6274  -10.8302    0.0000 C   0  0
    9.9601  -11.2561    0.0000 C   0  0
   10.3857   -7.6610    0.0000 O   0  0
   10.3993  -12.5895    0.0000 O   0  0
   17.0775   -8.9207    0.0000 N   0  0
   15.8528   -8.2137    0.0000 C   0  0
   18.2849   -9.6176    0.0000 C   0  0
   17.7672   -7.6960    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  8  3  1  0
  5  1  2  0
  9 13  2  0
  1  6  1  0
 12 14  2  0
  6  7  2  0
  2 15  1  0
  7  3  1  0
 15 16  1  0
  9 10  1  0
 15 17  1  0
  1  2  1  0
 15 18  1  0
M  END
> <Source_Id>
38928

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"4-(N-Maleimido)benzyltrimethylammonium iodide""

> <Canonical_Smiles>
CN(C)(C)Cc1ccc(cc1)N2C(=O)C=CC2=O

> <MMDid>
42096

> <Molecular_Formula>
C14H17N2O2

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
245.129003

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
   16.7120  -10.1097    0.0000 N   0  0
   16.7281  -11.4659    0.0000 C   0  0
   16.6941   -8.6603    0.0000 C   0  0
   18.1615  -10.1394    0.0000 C   0  0
   15.3559  -10.1267    0.0000 C   0  0
   12.5604  -10.1177    0.0000 C   0  0
   13.2554  -11.3304    0.0000 C   0  0
   14.6531  -11.3350    0.0000 C   0  0
   14.6610   -8.9139    0.0000 C   0  0
   13.2630   -8.9095    0.0000 C   0  0
   11.1616  -10.1243    0.0000 N   0  0
   10.3397   -8.9931    0.0000 C   0  0
    9.0093   -9.4275    0.0000 C   0  0
    9.0139  -10.8273    0.0000 C   0  0
   10.3470  -11.2531    0.0000 C   0  0
   10.7725   -7.6573    0.0000 O   0  0
   10.7863  -12.5869    0.0000 O   0  0
  7  8  1  0
  8  5  2  0
  5  9  1  0
  9 10  2  0
 10  6  1  0
 12 13  1  0
  1  5  1  0
  1  3  1  0
  1  4  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 11  6  1  0
  1  2  1  0
 12 16  2  0
  6  7  2  0
 15 17  2  0
M  END
> <Source_Id>
38929

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"4-(N-Maleimido)phenyltrimethylammonium iodide""

> <Canonical_Smiles>
CN(C)(C)c1ccc(cc1)N2C(=O)C=CC2=O

> <MMDid>
42097

> <Molecular_Formula>
C13H15N2O2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.113353

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    5.0547   -8.4064    0.0000 C   0  0
    5.0547   -9.8099    0.0000 C   0  0
    6.2731  -10.5117    0.0000 C   0  0
    7.4844   -9.8099    0.0000 N   0  0
    7.4844   -8.4064    0.0000 C   0  0
    6.2731   -7.7046    0.0000 C   0  0
    8.6911  -10.5045    0.0000 C   0  0
    9.9033   -9.8028    0.0000 C   0  0
   11.1154  -10.4974    0.0000 C   0  0
   12.3276   -9.7956    0.0000 C   0  0
   13.5397  -10.4904    0.0000 C   0  0
   14.7518   -9.7887    0.0000 C   0  0
   15.9640  -10.4833    0.0000 C   0  0
   17.1761   -9.7815    0.0000 C   0  0
   18.3883  -10.4761    0.0000 C   0  0
   19.6004   -9.7744    0.0000 C   0  0
   20.8126  -10.4692    0.0000 N   0  0
   20.8171  -11.8662    0.0000 C   0  0
   22.0293  -12.5609    0.0000 C   0  0
   23.2368  -11.8584    0.0000 C   0  0
   23.2324  -10.4613    0.0000 C   0  0
   22.0203   -9.7667    0.0000 C   0  0
   24.4458   -9.7557    0.0000 N   0  0
    3.8397  -10.5122    0.0000 N   0  0
   25.6633  -10.4537    0.0000 N   0  0
    2.6238   -9.8111    0.0000 N   0  0
    1.4041   -9.1082    0.0000 N   0  0
   26.8733  -11.1497    0.0000 N   0  0
 13 14  1  0
  6  1  1  0
 14 15  1  0
 15 16  1  0
  4  7  1  0
 16 17  1  0
  7  8  1  0
  8  9  1  0
  1  2  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 10  1  0
 21 23  1  0
  2  3  1  0
  2 24  1  0
 10 11  1  0
 23 25  2  0
  3  4  2  0
 24 26  2  0
 11 12  1  0
 26 27  2  0
  4  5  1  0
 25 28  2  0
 12 13  1  0
  5  6  2  0
M  END
> <Source_Id>
38930

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bis(3-azidopyridinium)-1,10-decane perchlorate""

> <Canonical_Smiles>
N=N=NC1=CC=CN(=C1)CCCCCCCCCCN2=CC=CC(=C2)N=N=N

> <MMDid>
42098

> <Molecular_Formula>
C20H30N8

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
8

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
382.259342

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
   11.4203  -10.8233    0.0000 C   0  0
   11.4203  -12.2239    0.0000 C   0  0
   12.6361  -12.9241    0.0000 C   0  0
   13.8447  -12.2239    0.0000 C   0  0
   13.8447  -10.8233    0.0000 C   0  0
   12.6361  -10.1231    0.0000 C   0  0
   15.0488  -10.1160    0.0000 N   0  0
   16.4494  -10.1160    0.0000 N   0  0
   12.6693   -8.7227    0.0000 S   0  0
   12.6624   -7.3222    0.0000 O   0  0
   14.0698   -8.7227    0.0000 O   0  0
   11.2689   -8.7227    0.0000 O   0  0
  6  1  1  0
  5  7  1  0
  7  8  3  0
  1  2  2  0
  6  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  2  0
  9 11  2  0
  4  5  1  0
  9 12  2  0
  5  6  2  0
M  END
> <Source_Id>
38931

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"m-Benzenesulfonium diazonium chloride""

> <Canonical_Smiles>
OS(=O)(=O)c1ccccc1N#N

> <MMDid>
42099

> <Molecular_Formula>
C6H5N2O3S

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
185.002089

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
   12.7190   -8.7295    0.0000 C   0  0
   13.9294   -8.0216    0.0000 C   0  0
   13.9216   -6.6195    0.0000 C   0  0
   12.7034   -5.9250    0.0000 C   0  0
   11.4929   -6.6329    0.0000 C   0  0
   11.5007   -8.0352    0.0000 C   0  0
   12.7190  -11.5327    0.0000 C   0  0
   11.5016  -12.2263    0.0000 C   0  0
   11.4936  -13.6277    0.0000 C   0  0
   12.7030  -14.3352    0.0000 C   0  0
   13.9206  -13.6415    0.0000 C   0  0
   13.9286  -12.2403    0.0000 C   0  0
   14.1277  -10.1311    0.0000 C   0  0
   14.8214  -11.3415    0.0000 C   0  0
   16.2165  -11.3460    0.0000 C   0  0
   16.9179  -10.1399    0.0000 C   0  0
   16.2243   -8.9295    0.0000 C   0  0
   14.8292   -8.9251    0.0000 C   0  0
    9.9230  -10.1311    0.0000 N   0  0
   11.3245  -10.1311    0.0000 C   0  0
   12.7261  -10.1311    0.0000 B   0  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3  4  2  0
  4  5  1  0
 19 20  3  0
  7  8  2  0
 20 21  1  0
 21  7  1  0
 21 13  1  0
 21  1  1  0
  8  9  1  0
M  END
> <Source_Id>
38932

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cyanotriphenylborate""

> <Canonical_Smiles>
N#CB(c1ccccc1)(c2ccccc2)c3ccccc3

> <MMDid>
42100

> <Molecular_Formula>
C19H15BN

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.133386

$$$$

  SciTegic01210911002D

 37 39  0  0  0  0            999 V2000
   13.1221  -11.4532    0.0000 C   0  0
   12.4153  -10.2372    0.0000 C   0  0
   11.0089  -10.2415    0.0000 C   0  0
   10.3094  -11.4616    0.0000 C   0  0
   11.0162  -12.6776    0.0000 C   0  0
   12.4226  -12.6733    0.0000 C   0  0
   14.5218  -11.4489    0.0000 C   0  0
   14.5077  -10.0464    0.0000 C   0  0
   15.9145  -11.4460    0.0000 C   0  0
   16.6131  -12.6508    0.0000 C   0  0
   18.0058  -12.6479    0.0000 C   0  0
   18.6996  -11.4404    0.0000 C   0  0
   18.0009  -10.2359    0.0000 C   0  0
   16.6082  -10.2386    0.0000 C   0  0
   15.7153   -9.3330    0.0000 C   0  0
   15.7477   -7.9304    0.0000 C   0  0
   14.5260   -7.2414    0.0000 C   0  0
   13.3186   -7.9549    0.0000 C   0  0
   13.2860   -9.3574    0.0000 C   0  0
   14.5120   -5.8418    0.0000 N   0  0
   20.0992  -11.4376    0.0000 S   0  0
   15.9159  -13.8643    0.0000 S   0  0
    8.9097  -11.4659    0.0000 N   0  0
    8.2062  -10.2559    0.0000 C   0  0
    8.2135  -12.6801    0.0000 C   0  0
    6.8138  -12.6844    0.0000 C   0  0
    6.8065  -10.2601    0.0000 C   0  0
   15.7170   -5.1299    0.0000 C   0  0
   13.2928   -5.1543    0.0000 C   0  0
   15.7496   -3.7302    0.0000 C   0  0
   13.2787   -3.7547    0.0000 C   0  0
   20.0923  -10.0323    0.0000 O   0  0
   21.4989  -11.4320    0.0000 O   0  0
   20.0923  -12.8316    0.0000 O   0  0
   14.6986  -13.1638    0.0000 O   0  0
   17.1233  -14.5635    0.0000 O   0  0
   15.2075  -15.0724    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  7  9  1  0
 17 20  2  0
  2  3  1  0
 12 21  1  0
  3  4  2  0
 10 22  1  0
  4  5  1  0
  4 23  1  0
  5  6  2  0
 23 24  1  0
  6  1  1  0
 23 25  1  0
  9 10  2  0
 25 26  1  0
 10 11  1  0
 24 27  1  0
 11 12  2  0
 20 28  1  0
 12 13  1  0
 20 29  1  0
 13 14  2  0
 28 30  1  0
 14  9  1  0
 29 31  1  0
 21 32  2  0
  1  7  1  0
 21 33  1  0
 21 34  2  0
  7  8  2  0
 22 35  2  0
  1  2  2  0
 22 36  2  0
  8 15  1  0
 22 37  1  0
 15 16  2  0
M  END
> <Source_Id>
38933

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Patent blue""

> <Canonical_Smiles>
CCN(CC)c1ccc(cc1)C(=C2C=CC(=N(CC)CC)C=C2)c3ccc(cc3S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42101

> <Molecular_Formula>
C27H33N2O6S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.178005

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.3420   -3.1748    0.0000 Ru  0  0
   -0.7542   -2.3893    0.0000 N   0  0
   -0.7542   -3.9534    0.0000 N   0  0
    1.4822   -2.3907    0.0000 N   0  0
    1.4822   -3.9520    0.0000 N   0  0
    2.1333   -0.8382    0.0000 Ru  0  0
    3.7323   -0.8382    0.0000 N   0  0
    1.2945    0.0833    0.0000 N   0  0
    2.9665    0.0833    0.0000 N   0  0
    1.2945   -1.7569    0.0000 N   0  0
    2.9665   -1.7569    0.0000 N   0  0
    2.1278   -5.5337    0.0000 Ru  0  0
    3.7268   -5.5337    0.0000 N   0  0
    1.2932   -4.6121    0.0000 N   0  0
    2.9653   -4.6121    0.0000 N   0  0
    1.2932   -6.4524    0.0000 N   0  0
    2.9653   -6.4524    0.0000 N   0  0
    0.3447   -0.8382    0.0000 O   0  0
    0.3391   -5.5337    0.0000 O   0  0
 12 16  1  0
  1  4  1  0
 12 17  1  0
  6  9  1  0
 18  1  1  0
 18  6  1  0
  1  2  1  0
  1 19  1  0
 19 12  1  0
  6 10  1  0
  1  5  1  0
  6 11  1  0
  1  3  1  0
 12 13  1  0
  6  7  1  0
 12 14  1  0
 12 15  1  0
  6  8  1  0
M  END
> <Source_Id>
38937

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ruthenium red""

> <Canonical_Smiles>
N[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)N

> <MMDid>
42102

> <Molecular_Formula>
H28N14O2Ru3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
14

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
3

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
543.97476

$$$$

  SciTegic01210911002D

 27 27  0  0  1  0            999 V2000
   28.0551  -15.1827    0.0000 C   0  0
   28.0543  -16.5525    0.0000 C   0  0  2  0  0  0
   26.8777  -14.4791    0.0000 C   0  0
   29.2570  -14.4804    0.0000 C   0  0
   29.2385  -17.2381    0.0000 C   0  0  2  0  0  0
   26.8706  -17.2244    0.0000 O   0  0
   26.8785  -13.0978    0.0000 C   0  0
   29.2576  -13.0991    0.0000 C   0  0
   30.4166  -16.5596    0.0000 N   0  0
   29.2318  -19.4278    0.0000 C   0  0
   28.0565  -12.4194    0.0000 C   0  0
   31.6005  -17.2452    0.0000 C   0  0
   28.0413  -20.1063    0.0000 O   0  0
   28.0574  -11.0497    0.0000 N   0  0
   32.7914  -16.5666    0.0000 C   0  0
   31.5999  -18.6149    0.0000 O   0  0
   26.8800  -10.3641    0.0000 O   0  0
   29.2365  -10.3540    0.0000 O   0  0
   33.9684  -17.2522    0.0000 Cl  0  0
   32.7521  -15.1968    0.0000 Cl  0  0
   26.8562  -19.4141    0.0000 C   0  0
   25.6867  -20.0816    0.0000 C   0  0
   24.5322  -19.4072    0.0000 C   0  0
   23.3568  -20.0780    0.0000 C   0  0
   22.2051  -19.4055    0.0000 O   0  0
   26.8631  -18.0409    0.0000 O   0  0
   23.3480  -21.4638    0.0000 O   0  0
  5  9  1  6
  5 10  1  0
  7 11  2  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 14 17  2  0
 14 18  1  0
 15 19  1  0
 15 20  1  0
  8 11  1  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  2  6  1  6
  3  7  1  0
  4  8  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 24 27  2  0
M  END
> <Source_Id>
38938

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Chloramphenicol sodium succinate""

> <Canonical_Smiles>
O[C@@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)N(=O)O

> <MMDid>
42103

> <Molecular_Formula>
C15H17Cl2N2O8

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
423.03619842

$$$$

  SciTegic01210911002D

 46 51  0  0  0  0            999 V2000
   16.0996  -15.4930    0.0000 C   0  0
   16.7996  -16.7063    0.0000 C   0  0
   18.1996  -16.7067    0.0000 C   0  0
   18.9000  -15.4946    0.0000 C   0  0
   18.2000  -14.2812    0.0000 C   0  0
   16.8000  -14.2808    0.0000 C   0  0
   20.2995  -15.4950    0.0000 C   0  0
   20.9983  -16.7061    0.0000 C   0  0
   22.3982  -16.7066    0.0000 C   0  0
   23.0986  -15.4944    0.0000 C   0  0
   22.3999  -14.2833    0.0000 C   0  0
   20.9999  -14.2828    0.0000 C   0  0
   24.4994  -15.4948    0.0000 N   0  0
   25.8975  -15.4918    0.0000 N   0  0
   27.2974  -15.4918    0.0000 C   0  0
   27.9973  -16.7041    0.0000 C   0  0
   29.3971  -16.7041    0.0000 C   0  0
   30.0971  -15.4918    0.0000 C   0  0
   29.3971  -14.2795    0.0000 C   0  0
   27.9973  -14.2795    0.0000 C   0  0
   31.4969  -15.4918    0.0000 C   0  0
   32.1969  -14.2795    0.0000 C   0  0
   31.4969  -13.0672    0.0000 C   0  0
   30.0971  -13.0672    0.0000 C   0  0
   27.2970  -13.0665    0.0000 N   0  0
   30.0975  -17.9171    0.0000 S   0  0
   14.6986  -15.4918    0.0000 N   0  0
   13.2987  -15.4918    0.0000 N   0  0
   11.8988  -15.4918    0.0000 C   0  0
   11.1989  -14.2795    0.0000 C   0  0
    9.7990  -14.2795    0.0000 C   0  0
    9.0991  -15.4918    0.0000 C   0  0
    9.7990  -16.7041    0.0000 C   0  0
   11.1989  -16.7041    0.0000 C   0  0
    9.0991  -13.0672    0.0000 C   0  0
    7.6993  -13.0672    0.0000 C   0  0
    6.9993  -14.2795    0.0000 C   0  0
    7.6993  -15.4918    0.0000 C   0  0
   11.8992  -13.0665    0.0000 N   0  0
    9.0987  -17.9171    0.0000 S   0  0
   31.4981  -17.9171    0.0000 O   0  0
   29.3969  -19.1305    0.0000 O   0  0
   30.7984  -19.1312    0.0000 O   0  0
    8.1200  -18.8971    0.0000 O   0  0
    9.8003  -19.1323    0.0000 O   0  0
    8.4003  -16.7074    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 20 25  1  0
 17 26  1  0
  1 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 31 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 32 38  1  0
 30 39  1  0
 33 40  1  0
 26 41  1  0
 26 42  2  0
 26 43  2  0
 40 44  2  0
 40 45  1  0
 40 46  2  0
M  END
> <Source_Id>
38951

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Congo red""

> <Canonical_Smiles>
Nc1c(cc(c2ccccc12)S(=O)(=O)O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O

> <MMDid>
42104

> <Molecular_Formula>
C32H24N6O6S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.119876

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
   19.3200  -15.1200    0.0000 C   0  0
   20.5100  -14.4200    0.0000 C   0  0
   21.7700  -15.1200    0.0000 N   0  0
   22.9600  -14.4200    0.0000 C   0  0
   24.1500  -15.1200    0.0000 C   0  0
   25.4100  -14.4200    0.0000 N   0  0
   26.6000  -15.1200    0.0000 C   0  0
   18.1300  -14.4200    0.0000 C   0  0
   16.8700  -15.1200    0.0000 C   0  0
   16.8700  -16.5200    0.0000 C   0  0
   18.1300  -17.2200    0.0000 C   0  0
   19.3200  -16.5200    0.0000 C   0  0
   21.7700  -16.5200    0.0000 C   0  0
   20.5100  -17.2200    0.0000 C   0  0
   20.5100  -18.6200    0.0000 C   0  0
   21.7700  -19.3200    0.0000 C   0  0
   22.9600  -18.6200    0.0000 C   0  0
   22.9600  -17.2200    0.0000 C   0  0
   25.4100  -13.0200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  6 19  1  0
M  END
> <Source_Id>
38954

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Phenbenzamine hydrochloride""

> <Canonical_Smiles>
CN(C)CCN(Cc1ccccc1)c2ccccc2

> <MMDid>
42105

> <Molecular_Formula>
C17H22N2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.178298

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
   22.5190  -17.8242    0.0000 C   0  0
   22.5190  -19.2145    0.0000 C   0  0
   23.7230  -19.9097    0.0000 C   0  0
   24.9272  -19.2145    0.0000 C   0  0
   24.9272  -17.8242    0.0000 C   0  0
   23.7230  -17.1290    0.0000 C   0  0
   21.3149  -19.9097    0.0000 C   0  0
   21.3149  -21.3001    0.0000 C   0  0
   22.5190  -21.9953    0.0000 C   0  0
   23.7230  -21.3001    0.0000 C   0  0
   26.1498  -19.9206    0.0000 N   0  0
   26.1495  -21.3000    0.0000 N   0  0
   27.3418  -21.9887    0.0000 C   0  0
   27.3416  -23.3854    0.0000 C   0  0
   28.5456  -24.0807    0.0000 C   0  0
   29.7498  -23.3857    0.0000 C   0  0
   29.7500  -21.9890    0.0000 C   0  0
   28.5460  -21.2936    0.0000 C   0  0
   26.1374  -24.0804    0.0000 C   0  0
   26.1372  -25.4708    0.0000 C   0  0
   27.3413  -26.1662    0.0000 C   0  0
   28.5454  -25.4711    0.0000 C   0  0
   30.9530  -24.0806    0.0000 S   0  0
   32.1125  -24.7760    0.0000 O   0  0
   31.6259  -22.8990    0.0000 O   0  0
   30.2355  -25.2626    0.0000 O   0  0
   26.1498  -17.1181    0.0000 O   0  0
   23.7230  -15.7388    0.0000 S   0  0
   22.3104  -15.7386    0.0000 O   0  0
   25.0912  -15.7386    0.0000 O   0  0
   23.7008  -14.3482    0.0000 O   0  0
   20.1276  -21.9857    0.0000 S   0  0
   19.2516  -20.7439    0.0000 O   0  0
   21.1286  -23.3161    0.0000 O   0  0
   19.0431  -22.8990    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
  5 27  1  0
  6 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  END
> <Source_Id>
38955

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Amaranth""

> <Canonical_Smiles>
Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)O)c4ccc(cc4cc1S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42106

> <Molecular_Formula>
C20H14N2O10S3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
537.981061

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
   17.6400  -16.7300    0.0000 Cr  0  0
   17.6400  -15.3300    0.0000 O   0  0
   17.6400  -18.1300    0.0000 O   0  0
   19.1800  -16.7300    0.0000 O   0  0
   16.2400  -16.7300    0.0000 O   0  0
   20.4400  -16.7300    0.0000 Cr  0  0
   21.8400  -16.7300    0.0000 O   0  0
   20.4400  -18.1300    0.0000 O   0  0
   20.4400  -15.3300    0.0000 O   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
M  END
> <Source_Id>
38956

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Potassium dichromate""

> <Canonical_Smiles>
O[Cr](=O)(=O)O[Cr](=O)(=O)O

> <MMDid>
42107

> <Molecular_Formula>
Cr2H2O7

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
2

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
217.8610788

$$$$

  SciTegic01210911002D

 12 10  0  0  0  0            999 V2000
   14.3500  -15.1200    0.0000 C   0  0
   15.5624  -15.8200    0.0000 S   0  0
   13.1376  -15.8200    0.0000 N   0  0
   14.3500  -13.7200    0.0000 S   0  0
   11.9421  -15.1296    0.0000 C   0  0
   13.1375  -17.2198    0.0000 C   0  0
   22.6100  -15.2600    0.0000 C   0  0
   23.8224  -15.9600    0.0000 N   0  0
   21.3976  -15.9600    0.0000 S   0  0
   22.6100  -13.8600    0.0000 S   0  0
   25.0179  -15.2696    0.0000 C   0  0
   23.8225  -17.3598    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  1  0
  3  6  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  1  0
M  END
> <Source_Id>
38957

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ziram""

> <Canonical_Smiles>
CN(C)C(=S)S.CN(C)C(=S)S

> <MMDid>
42108

> <Molecular_Formula>
C6H14N2S4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.003982

$$$$

  SciTegic01210911002D

 24 24  0  0  1  0            999 V2000
   24.9659  -17.0450    0.0000 C   0  0  2  0  0  0
   24.9659  -15.6420    0.0000 C   0  0  2  0  0  0
   23.6315  -15.2084    0.0000 C   0  0  2  0  0  0
   22.8068  -16.3435    0.0000 C   0  0
   23.6315  -17.4786    0.0000 C   0  0  1  0  0  0
   26.1809  -14.9404    0.0000 C   0  0
   27.3961  -15.6420    0.0000 C   0  0
   28.7991  -15.6420    0.0000 C   0  0
   30.0393  -14.9404    0.0000 C   0  0
   31.2545  -15.6420    0.0000 C   0  0
   32.4695  -14.9404    0.0000 C   0  0
   33.6846  -15.6420    0.0000 C   0  0
   34.8997  -14.9404    0.0000 O   0  0
   33.6846  -16.9748    0.0000 O   0  0
   26.1809  -17.7465    0.0000 C   0  0
   27.3961  -17.0450    0.0000 C   0  0
   28.6111  -17.7465    0.0000 C   0  0
   29.8262  -17.0450    0.0000 C   0  0
   31.0413  -17.7465    0.0000 C   0  0
   32.2564  -17.0450    0.0000 C   0  0
   33.4714  -17.7465    0.0000 C   0  0
   34.6865  -17.0450    0.0000 C   0  0
   23.2017  -13.8859    0.0000 O   0  0
   23.2017  -18.8010    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  2  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  6
  5 24  1  6
M  END
> <Source_Id>
38965

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"S 1033""

> <Canonical_Smiles>
CCCCCC\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O

> <MMDid>
42109

> <Molecular_Formula>
C20H34O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.24571

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
   27.0420  -17.4792    0.0000 N   0  0
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   28.1642  -16.6376    0.0000 C   0  0
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  1  2  1  0
  1  3  1  0
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  2  5  2  0
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 15 20  1  0
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 12 23  1  0
 12 24  2  0
M  END
> <Source_Id>
38967

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"CV 2961""

> <Canonical_Smiles>
CCCCc1nc(Cl)c(CC(=O)O)n1Cc2ccccc2N(=O)O

> <MMDid>
42110

> <Molecular_Formula>
C16H19ClN3O4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.10640971

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
38969

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"FK463""

> <Canonical_Smiles>
CCCCCOc1cccc(c1)c2onc(c2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)C(O)NC(=O)[C@@H]5[C@@H](O)C(C)CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(=O)O)c
7)[C@H](O)CC(=O)N

> <MMDid>
42111

> <Molecular_Formula>
C56H71N9O23S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1269.438357

$$$$

  SciTegic01210911002D

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 40 42  1  0
 41 43  2  0
 41 44  2  0
 41 45  1  0
 42 46  2  0
 42 47  2  0
 42 48  1  0
  2 49  1  0
  8 50  1  0
 49 51  2  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
 50 55  1  0
 50 56  2  0
M  END
> <Source_Id>
38971

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Reactive black 5""

> <Canonical_Smiles>
Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c(cc3cc(c(N=Nc4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)O)c(O)c13)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42112

> <Molecular_Formula>
C26H25N5O19S6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
5

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
902.946806

$$$$

  SciTegic01210911002D

 92 98  0  0  1  0            999 V2000
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    5.3800    2.2260    0.0000 O   0  0
   12.2650   -3.2700    0.0000 O   0  0
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   18.5460   -4.0840    0.0000 O   0  0
    7.3500    3.0480    0.0000 O   0  0
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    7.7400    2.3270    0.0000 O   0  0
    8.3530    0.7950    0.0000 O   0  0
   14.8510   -1.8160    0.0000 N   0  0
   14.5680   -0.2720    0.0000 N   0  0
   16.8300   -1.6640    0.0000 N   0  0
   16.4720    0.2870    0.0000 N   0  0
    5.7170    5.0020    0.0000 N   0  0
    5.6650    3.6680    0.0000 N   0  0
    0.4120   -7.2940    0.0000 N   0  0
   11.4460   -2.1000    0.0000 N   0  0
   11.2690   -0.8280    0.0000 N   0  0
   17.4680   -5.0210    0.0000 N   0  0
   10.8750    1.1530    0.0000 N   0  0
   15.9440   -4.6600    0.0000 N   0  0
   18.4180    3.9780    0.0000 N   0  0
   20.2970   -3.9860    0.0000 N   0  0
   14.0500   -1.6220    0.0000 C   0  0  1  0  0  0
   13.8060   -0.5870    0.0000 C   0  0
   13.6170   -2.3240    0.0000 C   0  0  2  0  0  0
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   13.7040    0.7440    0.0000 C   0  0  2  0  0  0
   14.1520   -2.9530    0.0000 C   0  0  1  0  0  0
   -0.4120   -7.2940    0.0000 C   0  0
   16.7200   -2.4820    0.0000 C   0  0
   16.2390    1.0790    0.0000 C   0  0
   17.2970    0.2640    0.0000 C   0  0
   17.6410   -1.5160    0.0000 C   0  0
   13.2350   -1.4900    0.0000 C   0  0
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   15.4140    1.1020    0.0000 C   0  0
   17.4640   -2.8390    0.0000 C   0  0  2  0  0  0
   17.5740    1.0410    0.0000 C   0  0
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   17.7500   -0.6980    0.0000 C   0  0
   12.8700   -1.9760    0.0000 C   0  0
    4.9230    4.7780    0.0000 C   0  0
   12.9320   -2.7830    0.0000 C   0  0
    6.1760    4.3160    0.0000 C   0  0
   12.4480   -0.0210    0.0000 C   0  0
   13.0550    1.2550    0.0000 C   0  0
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   15.2030    1.9000    0.0000 C   0  0
   16.9430    2.3690    0.0000 C   0  0
   18.8510   -2.3510    0.0000 C   0  0
   17.9920   -3.4720    0.0000 C   0  0
   18.3770    0.8550    0.0000 C   0  0
   18.1490    1.6320    0.0000 C   0  0
    4.2250    5.2180    0.0000 C   0  0
   12.1940   -2.4490    0.0000 C   0  0
   12.2890    0.9480    0.0000 C   0  0
   14.5550   -4.3240    0.0000 C   0  0
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   17.6690    2.7620    0.0000 C   0  0
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   19.1650   -3.1130    0.0000 C   0  0
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    6.6640    2.5890    0.0000 C   0  0
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   19.9830   -3.2230    0.0000 C   0  0
    5.8380    1.5410    0.0000 C   0  0  2  0  0  0
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   10.2270    1.6630    0.0000 C   0  0
    9.4610    1.3570    0.0000 C   0  0
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  1  9  1  0
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 51 69  1  0
 52 61  2  0
 52 68  1  0
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 60 77  1  0
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 64 76  1  0
 68 78  2  0
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 73 80  1  0
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 75 79  2  0
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 78 87  1  0
 79 88  1  0
 80 83  1  0
 83 86  1  0
 86 89  1  6
 90 91  1  0
 91 92  1  0
M  END
> <Source_Id>
38972

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cyanocobalamin""

> <Canonical_Smiles>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)OC6C(O)[C@H](O[
C@H]6CO)n7cnc8cc(C)c(C)cc78.C#N

> <MMDid>
42113

> <Molecular_Formula>
C63H91N14O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1298.657683

$$$$

  SciTegic01210911002D

 81 87  0  0  1  0            999 V2000
    4.6940   -0.9820    0.0000 O   0  0
    2.7570   -1.8790    0.0000 O   0  0
    2.7570   -0.0840    0.0000 O   0  0
    1.4060   -5.1210    0.0000 O   0  0
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    3.5890   -6.6000    0.0000 O   0  0
   -4.2720   -7.9270    0.0000 O   0  0
    4.9020   -9.4550    0.0000 O   0  0
   -1.3300   -6.9210    0.0000 O   0  0
    4.7900  -10.8790    0.0000 O   0  0
   -2.4260   -6.0040    0.0000 O   0  0
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    1.1520   -8.8930    0.0000 N   0  0
   -1.5020   -8.9880    0.0000 N   0  0
   -0.1220  -10.4140    0.0000 N   0  0
    2.7370   -5.6400    0.0000 N   0  0
    4.4640    0.4700    0.0000 N   0  0
   -3.8940   -6.5490    0.0000 N   0  0
    4.4640    1.8050    0.0000 N   0  0
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    5.9630    2.7880    0.0000 N   0  0
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   -2.0940   -9.5620    0.0000 C   0  0
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   -2.6810   -8.3630    0.0000 C   0  0  2  0  0  0
   -0.6200  -11.6520    0.0000 C   0  0
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   -0.2710   -5.6560    0.0000 C   0  0
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   -2.8900   -7.5650    0.0000 C   0  0
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   -3.5640   -9.5380    0.0000 C   0  0
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   -3.6860   -7.3470    0.0000 C   0  0
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   -1.6130   -6.1460    0.0000 C   0  0
    0.6920  -13.8360    0.0000 C   0  0
   -4.9900   -9.4400    0.0000 C   0  0
    5.2490    0.7250    0.0000 C   0  0
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    5.2490    1.5500    0.0000 C   0  0
    5.9630    1.9630    0.0000 C   0  0
    6.6780    0.7250    0.0000 C   0  0
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 70 75  1  0
 71 76  1  0
 77 79  1  0
 79 80  2  0
M  END
> <Source_Id>
38974

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Adenosyl cobyrinic acid a,c diamide""

> <Canonical_Smiles>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23.C\C\4=C/5\NC([C@H](CC(=O)O)[C@@]5(C)CCC(=O)O)[C@]6(C)N=C([C@@H](CCC(=O)O)[C@]6(C)CC(=O)N)\C(=C\7/N=C(\C=C\8/N=C4[C@@H](CCC(=O)O)C8(C)C)[C@@H](CCC(=O)O)[
C@]7(C)CC(=O)N)\C

> <MMDid>
42114

> <Molecular_Formula>
C55H75N11O15

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
55

> <N_Count>
11

> <O_Count>
15

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1129.544414

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
38976

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cobalamin""

> <Canonical_Smiles>
CC(CNC(=O)CCC1(C)C(CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N)OP(=O)(O)OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
42115

> <Molecular_Formula>
C62H90N13O14P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1271.646784

$$$$

  SciTegic01210911002D

 92 97  0  0  1  0            999 V2000
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    4.8310    2.1400    0.0000 C   0  0
    5.9400    2.8820    0.0000 C   0  0
    4.7790    0.3280    0.0000 C   0  0
    7.4410   -0.5600    0.0000 C   0  0
    6.9970    3.0060    0.0000 C   0  0
    6.4330   -0.9000    0.0000 C   0  0
    4.5460    1.3660    0.0000 C   0  0
   15.7090   -4.4960    0.0000 C   0  0
   16.1680   -5.1820    0.0000 C   0  0
   14.5210   -5.2910    0.0000 C   0  0
   14.9800   -5.9770    0.0000 C   0  0
   16.9930   -4.1330    0.0000 C   0  0
   14.8860   -4.5510    0.0000 C   0  0
   15.8030   -5.9220    0.0000 C   0  0
   -0.7140   -9.5200    0.0000 H   0  0
    0.7140   -9.5200    0.0000 H   0  0
  1  2  1  0
  1  3  1  0
  1  7  2  0
  1 15  1  0
  2 29  1  0
 62  3  1  6
  4 32  1  0
 61  5  1  6
  6 59  1  0
  6 60  1  0
  8 68  2  0
  9 69  2  0
 10 70  2  0
 11 71  2  0
 12 72  2  0
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 58 31  1  1
 60 32  1  1
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 54 44  1  1
 55 45  1  1
 56 46  1  1
 47 57  1  0
 48 57  1  0
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 53 87  1  0
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 55 65  1  0
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 56 78  1  0
 57 66  1  0
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 58 80  1  0
 59 61  1  0
 60 62  1  0
 61 62  1  0
 63 64  1  0
 65 75  1  0
 66 76  1  0
 67 77  1  0
 75 81  1  0
 76 82  1  0
 77 83  1  0
 78 81  2  0
 79 83  2  0
 80 82  2  0
 84 85  1  0
 84 89  2  0
 85 90  2  0
 86 87  2  0
 86 89  1  0
 87 90  1  0
M  END
> <Source_Id>
38977

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hydroxycobalamin""

> <Canonical_Smiles>
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)OP(=O)(O)O[C@H]6
[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
42116

> <Molecular_Formula>
C62H92N13O14P

> <H_Count>
94

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1275.678084

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    3.7780    3.8460    0.0000 O   0  0
    7.5180    3.9110    0.0000 O   0  0
    5.1840    4.0980    0.0000 O   0  0
    8.9300    3.6940    0.0000 O   0  0
    4.8260   -1.4840    0.0000 N   0  0
    6.5240   -1.4690    0.0000 N   0  0
    4.7810    0.2720    0.0000 N   0  0
    6.5380    0.2590    0.0000 N   0  0
    4.7000    2.7540    0.0000 C   0  0
    8.0360    2.5790    0.0000 C   0  0
    4.0690    2.2220    0.0000 C   0  0
    7.2680    2.2800    0.0000 C   0  0
    7.3240   -3.4470    0.0000 C   0  0
    2.8180   -2.2480    0.0000 C   0  0
    2.8190    0.9440    0.0000 C   0  0
    8.5190    1.0400    0.0000 C   0  0
    4.5540    3.5660    0.0000 C   0  0
    8.1610    3.3950    0.0000 C   0  0
    4.0790   -3.4780    0.0000 C   0  0
    8.5440   -2.2040    0.0000 C   0  0
    4.7310   -3.9840    0.0000 C   0  0
    9.0650   -1.5640    0.0000 C   0  0
    7.1780   -2.6340    0.0000 C   0  0
    3.6310   -2.1090    0.0000 C   0  0
    4.1920   -2.6600    0.0000 C   0  0
    7.7300   -2.0730    0.0000 C   0  0
    6.3840   -2.2610    0.0000 C   0  0
    4.9500   -2.2440    0.0000 C   0  0
    4.0050   -1.3450    0.0000 C   0  0
    7.3420   -1.2860    0.0000 C   0  0
    3.9920    0.1190    0.0000 C   0  0
    7.3000    0.1480    0.0000 C   0  0
    4.9500    1.0650    0.0000 C   0  0
    6.3840    1.0770    0.0000 C   0  0
    4.2150    1.4100    0.0000 C   0  0
    7.1420    1.4640    0.0000 C   0  0
    3.6340    0.8190    0.0000 C   0  0
    7.7040    0.9130    0.0000 C   0  0
    5.6850   -2.6480    0.0000 C   0  0
    3.6180   -0.6450    0.0000 C   0  0
    7.7160   -0.5800    0.0000 C   0  0
    5.6780    1.4520    0.0000 C   0  0
  1 17  1  0
  2 18  1  0
  3 17  2  0
  4 18  2  0
  5 28  1  0
  5 29  2  0
  6 27  2  0
  6 30  1  0
  7 31  1  0
  7 33  1  0
  8 32  1  0
  8 34  1  0
  9 11  1  0
  9 17  1  0
 10 12  1  0
 10 18  1  0
 11 35  1  0
 12 36  1  0
 13 23  1  0
 14 24  1  0
 15 37  1  0
 16 38  1  0
 19 21  2  0
 19 25  1  0
 20 22  2  0
 20 26  1  0
 23 26  2  0
 23 27  1  0
 24 25  2  0
 24 29  1  0
 25 28  1  0
 26 30  1  0
 27 39  1  0
 28 39  2  0
 29 40  1  0
 30 41  2  0
 31 37  1  0
 31 40  2  0
 32 38  2  0
 32 41  1  0
 33 35  1  0
 33 42  2  0
 34 36  2  0
 34 42  1  0
 35 37  2  0
 36 38  1  0
M  END
> <Source_Id>
38978

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Heme""

> <Canonical_Smiles>
CC1=C(C=C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
42117

> <Molecular_Formula>
C34H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
562.258006

$$$$

  SciTegic01210911002D

 59 63  0  0  1  0            999 V2000
    9.4440   -1.1360    0.0000 O   0  0
    7.2330    4.5610    0.0000 O   0  0
   12.2310    6.7590    0.0000 O   0  0
   13.6430    6.5420    0.0000 O   0  0
    8.4910    6.6940    0.0000 O   0  0
    9.8970    6.9460    0.0000 O   0  0
    9.5390    1.3640    0.0000 N   0  0
   11.2510    3.1070    0.0000 N   0  0
    9.4940    3.1210    0.0000 N   0  0
   11.2370    1.3790    0.0000 N   0  0
    8.9050    0.1880    0.0000 C   0  0
    9.6630    0.6040    0.0000 C   0  0
    8.3440    0.7390    0.0000 C   0  0
    8.7930   -0.6300    0.0000 C   0  0
    8.7180    1.5040    0.0000 C   0  0
   11.0980    3.9250    0.0000 C   0  0
   11.8560    4.3130    0.0000 C   0  0
   12.0140    2.9960    0.0000 C   0  0
   12.4170    3.7610    0.0000 C   0  0
    8.0280   -0.9400    0.0000 C   0  0
   10.3980    0.2010    0.0000 C   0  0
    8.3310    2.2030    0.0000 C   0  0
   11.9810    5.1280    0.0000 C   0  0
   10.3920    4.3000    0.0000 C   0  0
    9.6630    3.9130    0.0000 C   0  0
    8.7050    2.9680    0.0000 C   0  0
    7.5310    0.6000    0.0000 C   0  0
    8.9280    4.2580    0.0000 C   0  0
   11.0980    0.5880    0.0000 C   0  0
   12.4300    2.2680    0.0000 C   0  0
    7.9160   -1.7580    0.0000 C   0  0
   12.0550    1.5620    0.0000 C   0  0
    8.3480    3.6670    0.0000 C   0  0
   11.8920    0.2140    0.0000 C   0  0
   13.2320    3.8880    0.0000 C   0  0
   12.4430    0.7750    0.0000 C   0  0
    8.7830    5.0700    0.0000 C   0  0
   12.7500    5.4280    0.0000 C   0  0
    7.1520   -2.0690    0.0000 C   0  0
   12.0370   -0.5980    0.0000 C   0  0
    9.4130    5.6020    0.0000 C   0  0
    7.0390   -2.8860    0.0000 C   0  0
    7.5320    3.7920    0.0000 C   0  0
   13.2580    0.6440    0.0000 C   0  0
    6.2750   -3.1970    0.0000 C   0  0
   12.8750    6.2430    0.0000 C   0  0
    6.1620   -4.0140    0.0000 C   0  0
    7.6900   -3.3920    0.0000 C   0  0
    9.2670    6.4140    0.0000 C   0  0
   13.5510   -0.1270    0.0000 C   0  0
    5.3980   -4.3260    0.0000 C   0  0
    5.2850   -5.1430    0.0000 C   0  0
    4.5210   -5.4540    0.0000 C   0  0
    4.4090   -6.2710    0.0000 C   0  0
    5.9370   -5.6490    0.0000 C   0  0
    3.6440   -6.5820    0.0000 C   0  0
    3.5320   -7.3990    0.0000 C   0  0
    2.7680   -7.7100    0.0000 C   0  0
    4.1830   -7.9060    0.0000 C   0  0
  1 14  1  0
  2 43  2  0
  3 46  1  0
  4 46  2  0
  5 49  1  0
  6 49  2  0
  7 12  1  0
  7 15  1  0
  8 16  1  0
  8 18  1  0
  9 25  2  0
  9 26  1  0
 10 29  1  0
 10 32  2  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 12 21  1  0
 13 15  2  0
 13 27  1  0
 14 20  1  0
 15 22  1  0
 16 17  1  0
 16 24  2  0
 17 19  2  0
 17 23  1  0
 18 19  1  0
 18 30  2  0
 19 35  1  0
 20 31  1  0
 21 29  2  0
 22 26  2  0
 23 38  1  0
 24 25  1  0
 25 28  1  0
 26 33  1  0
 28 33  2  0
 28 37  1  0
 29 34  1  0
 30 32  1  0
 31 39  1  0
 32 36  1  0
 33 43  1  0
 34 36  2  0
 34 40  1  0
 36 44  1  0
 37 41  1  0
 38 46  1  0
 39 42  2  0
 41 49  1  0
 42 45  1  0
 42 48  1  0
 44 50  2  0
 45 47  1  0
 47 51  1  0
 51 52  2  0
 52 53  1  0
 52 55  1  0
 53 54  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
M  END
> <Source_Id>
38979

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Heme A""

> <Canonical_Smiles>
CC(=CCC\C(=C\CC\C(=C\CCC(O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(=C5C=C)C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C=O)\C)\C)C

> <MMDid>
42118

> <Molecular_Formula>
C49H58N4O6

> <H_Count>
58

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
798.435636

$$$$

  SciTegic01210911002D

 67 71  0  0  1  0            999 V2000
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    9.5760    1.0460    0.0000 O   0  0
   10.8990   -2.5230    0.0000 O   0  0
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    3.2720    2.8020    0.0000 O   0  0
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   13.0420   -0.4600    0.0000 O   0  0
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    7.7540   -0.4020    0.0000 N   0  0
    5.3170    0.6520    0.0000 N   0  0
    5.9500   -1.2280    0.0000 N   0  0
   10.5840    1.8520    0.0000 N   0  0
   10.9400    0.6190    0.0000 N   0  0
   11.6130   -1.2850    0.0000 N   0  0
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    4.2060    3.8830    0.0000 N   0  0
    4.5510   -5.1600    0.0000 N   0  0
    2.8280   -1.1050    0.0000 N   0  0
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   10.1840   -1.2850    0.0000 C   0  0
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    3.9080    2.2760    0.0000 C   0  0
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    3.2190    1.0420    0.0000 C   0  0
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   10.8990   -1.6980    0.0000 C   0  0
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   12.3280   -1.6980    0.0000 C   0  0
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   13.0420   -1.2850    0.0000 C   0  0
   13.7570   -1.6980    0.0000 C   0  0
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 51 62  1  0
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 60 64  1  0
 61 65  1  0
 63 66  1  0
 66 67  1  0
M  END
> <Source_Id>
38980

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cobinamide""

> <Canonical_Smiles>
CC(O)CNC(=O)CCC1(C)C(CC(=O)N)C2N/C/1=C(/C)\C3=N\C(=C/C4=N\C(=C(\C)/C5=NC2(C)C(C)(CC(=O)N)C5CCC(=O)N)\C(C)(CC(=O)N)C4CCC(=O)N)\C(C)(C)C3CCC(=O)N

> <MMDid>
42119

> <Molecular_Formula>
C48H73N11O8

> <H_Count>
73

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
11

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
931.564359

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    6.2760    5.8009    0.0000 C   0  0  1  0  0  0
    6.2760    6.6300    0.0000 C   0  0
    5.4874    6.8863    0.0000 C   0  0
    5.0000    6.2155    0.0000 C   0  0
    5.4874    5.5446    0.0000 C   0  0
    6.9468    7.1174    0.0000 C   0  0
    7.6649    6.7028    0.0000 C   0  0
    6.9468    5.3135    0.0000 C   0  0
    7.6649    5.7281    0.0000 C   0  0
    5.2311    7.6749    0.0000 O   0  0
    8.4940    5.7281    0.0000 C   0  0
    9.2120    5.3135    0.0000 C   0  0
    9.9301    5.7281    0.0000 C   0  0
   10.6481    5.3135    0.0000 C   0  0
   11.3661    5.7281    0.0000 C   0  0
   12.0842    5.3135    0.0000 C   0  0
    6.0614    5.0000    0.0000 O   0  0
    8.3829    7.1174    0.0000 C   0  0
    9.1010    6.7028    0.0000 C   0  0  1  0  0  0
    9.8190    7.1174    0.0000 C   0  0
   10.5370    6.7028    0.0000 C   0  0
   11.2551    7.1174    0.0000 C   0  0
   11.9731    6.7028    0.0000 O   0  0
   11.2551    7.9465    0.0000 O   0  0
    9.1010    5.9773    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  3 10  2  0
  9 11  2  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
  1 17  1  1
 18  7  2  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  1
M  END
> <Source>
Internal

> <Source_Id>
38982

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMFA03120019""

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(O)C=CC(=O)/C/1=C/C=C/[C@H](O)CCC(=O)O

> <MMDid>
42120

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210911002D

 25 25  0  0  0  0            999 V2000
    6.2696    5.7969    0.0000 C   0  0  1  0  0  0
    6.2696    6.6219    0.0000 C   0  0
    5.4850    6.8769    0.0000 C   0  0
    5.0000    6.2094    0.0000 C   0  0
    5.4850    5.5419    0.0000 C   0  0
    6.9371    7.1069    0.0000 C   0  0
    6.9371    5.3119    0.0000 C   0  0
    7.6516    5.7244    0.0000 C   0  0
    5.2300    7.6615    0.0000 O   0  0
    8.4766    5.7244    0.0000 C   0  0
    9.1910    5.3120    0.0000 C   0  0
    9.9055    5.7244    0.0000 C   0  0
   10.6199    5.3120    0.0000 C   0  0
   11.3343    5.7244    0.0000 C   0  0
   12.0488    5.3120    0.0000 C   0  0
    6.0561    5.0000    0.0000 O   0  0
    6.9371    7.9318    0.0000 C   0  0
    7.6515    8.3443    0.0000 C   0  0
    7.6515    9.1693    0.0000 C   0  0  1  0  0  0
    8.3660    9.5818    0.0000 C   0  0
    9.0804    9.1693    0.0000 C   0  0
    9.7949    9.5818    0.0000 C   0  0
    9.7949   10.4068    0.0000 O   0  0
   10.5093    9.1693    0.0000 O   0  0
    6.9371    9.5818    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  2  0
  1  7  1  0
  7  8  1  0
  3  9  2  0
  8 10  2  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
  1 16  1  1
  6 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  6
M  END
> <Source>
Internal

> <Source_Id>
38983

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMFA03120020""

> <Canonical_Smiles>
CCCCC\C=C/C[C@]1(O)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC(=O)O

> <MMDid>
42121

> <Molecular_Formula>
C20H28O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
348.193675

$$$$

  SciTegic01210911002D

 43 42  0  0  0  0            999 V2000
   20.3149    7.5790    0.0000 C   0  0
   15.0969    6.9704    0.0000 C   0  0  1  0  0  0
   14.3796    7.3833    0.0000 C   0  0
   13.6623    6.9704    0.0000 O   0  0
   12.9453    7.3833    0.0000 C   0  0
   12.9453    8.2121    0.0000 O   0  0
   14.6823    6.2532    0.0000 O   0  0
   12.2282    6.9704    0.0000 C   0  0
   15.8142    7.3846    0.0000 C   0  0
   16.5315    6.9704    0.0000 O   0  0
   18.3071    6.9532    0.0000 O   0  0
   19.0244    6.5389    0.0000 C   0  0
   19.7418    6.9532    0.0000 C   0  0  2  0  0  0
   20.4590    6.5389    0.0000 N   0  0
   17.5521    7.2606    0.0000 P   0  0
   17.1866    6.6272    0.0000 O   0  0
   17.5521    8.0156    0.0000 O   0  0
   13.9310    5.8294    0.0000 C   0  0
   13.9310    5.0000    0.0000 O   0  0
   13.2139    6.2437    0.0000 C   0  0
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    7.1685    7.3846    0.0000 C   0  0
    6.4457    6.9704    0.0000 C   0  0
    5.7228    7.3846    0.0000 C   0  0
    5.0000    6.9704    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
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  2  7  1  6
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 10  9  1  0
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 13  1  1  1
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M  END
> <Source>
Internal

> <Source_Id>
38984

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP03010001""

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O

> <MMDid>
42122

> <Molecular_Formula>
C31H60NO10P

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
637.395486

$$$$

  SciTegic01210911002D

 55 54  0  0  0  0            999 V2000
   18.8329    6.8799    0.0000 C   0  0  1  0  0  0
   18.1904    7.2497    0.0000 C   0  0
   17.5480    6.8799    0.0000 O   0  0
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   10.5205    7.2349    0.0000 C   0  0
    9.8780    6.8640    0.0000 C   0  0
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    8.5930    6.8640    0.0000 C   0  0
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    6.6653    7.2349    0.0000 C   0  0
   17.7492    5.8430    0.0000 C   0  0
   17.7492    5.1004    0.0000 O   0  0
   17.1069    6.2128    0.0000 C   0  0
   16.4644    5.8430    0.0000 C   0  0
   15.8219    6.2140    0.0000 C   0  0
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   14.4374    5.8430    0.0000 C   0  0
   13.7949    6.2140    0.0000 C   0  0
   13.1524    5.8430    0.0000 C   0  0
   12.4105    5.8430    0.0000 C   0  0
   11.7679    6.2140    0.0000 C   0  0
   11.1255    5.8430    0.0000 C   0  0
   10.3835    5.8430    0.0000 C   0  0
    9.7410    6.2140    0.0000 C   0  0
    8.9546    5.7475    0.0000 C   0  0
    8.2126    5.7475    0.0000 C   0  0
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    6.9276    5.7475    0.0000 C   0  0
    6.2851    6.1185    0.0000 C   0  0
    5.6425    5.7475    0.0000 C   0  0
    5.0000    6.1185    0.0000 C   0  0
   22.8010    6.2281    0.0000 C   0  0
   23.7386    6.7694    0.0000 C   0  0  2  0  0  0
   24.5068    6.3259    0.0000 N   0  0
   24.0999    7.3952    0.0000 C   0  0
   25.0000    7.3952    0.0000 O   0  0
   23.6189    7.8762    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  9  1  0
  8  6  1  0
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 25 24  1  0
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 29 31  1  0
 31 32  1  0
 32 33  1  0
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 42 43  1  0
  3 11  1  0
  4 29  1  0
  5  6  1  0
 50 51  1  0
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  7 50  1  0
M  END
> <Source>
Internal

> <Source_Id>
38986

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP03010003""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42123

> <Molecular_Formula>
C43H76NO10P

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
797.520686

$$$$

  SciTegic01210911002D

 61 60  0  0  0  0            999 V2000
   19.8615    6.5555    0.0000 C   0  0  1  0  0  0
   19.3090    6.8736    0.0000 C   0  0
   18.7564    6.5555    0.0000 O   0  0
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   10.3051    6.8609    0.0000 C   0  0
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    5.6632    6.4780    0.0000 C   0  0
    5.0000    6.8609    0.0000 C   0  0
   23.1088    5.9101    0.0000 C   0  0
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   24.5758    5.9942    0.0000 N   0  0
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   25.0000    6.9139    0.0000 O   0  0
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  1  2  1  0
  2  3  1  0
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  5  1  1  0
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  8  6  1  0
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 10 11  2  0
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 13 14  1  0
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  4 10  1  0
  3 16  1  0
  5  6  1  0
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 51 50  1  0
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 54 55  1  0
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 57 59  1  0
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 59 61  2  0
  7 56  1  0
M  END
> <Source>
Internal

> <Source_Id>
38987

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP03010004""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
42124

> <Molecular_Formula>
C49H84NO10P

> <H_Count>
84

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
877.583286

$$$$

  SciTegic01210911002D

 54 53  0  0  0  0            999 V2000
   24.3833    7.6071    0.0000 C   0  0
   19.2365    7.0480    0.0000 C   0  0  2  0  0  0
   18.5292    7.4551    0.0000 C   0  0
   17.8216    7.0480    0.0000 O   0  0
   17.1143    7.4551    0.0000 C   0  0
   17.1143    8.2727    0.0000 O   0  0
   18.8276    6.3406    0.0000 O   0  0
   16.4070    7.0480    0.0000 C   0  0
   19.9440    7.4564    0.0000 C   0  0
   20.6516    7.0480    0.0000 O   0  0
   22.4029    7.0310    0.0000 O   0  0
   23.1104    6.6223    0.0000 C   0  0
   23.8179    7.0310    0.0000 C   0  0  2  0  0  0
   24.5254    6.6223    0.0000 N   0  0
   21.6582    7.3341    0.0000 P   0  0
   21.2977    6.7094    0.0000 O   0  0
   21.6582    8.0789    0.0000 O   0  0
   18.0866    5.9225    0.0000 C   0  0
   18.0866    5.1045    0.0000 O   0  0
   17.3792    6.3311    0.0000 C   0  0
   24.3833    8.3727    0.0000 O   0  0
   25.0000    7.2921    0.0000 O   0  0
   16.6665    5.9225    0.0000 C   0  0
   15.9536    6.3311    0.0000 C   0  0
   15.2406    5.9225    0.0000 C   0  0
   14.5277    6.3311    0.0000 C   0  0
   13.8148    5.9225    0.0000 C   0  0
   13.1018    6.3311    0.0000 C   0  0
   12.3889    5.9225    0.0000 C   0  0
   11.6759    5.9225    0.0000 C   0  0
   10.9630    6.3311    0.0000 C   0  0
   10.2501    5.9225    0.0000 C   0  0
    9.5371    6.3311    0.0000 C   0  0
    8.8242    5.9225    0.0000 C   0  0
    8.1112    6.3311    0.0000 C   0  0
    7.3983    5.9225    0.0000 C   0  0
    6.6853    6.3311    0.0000 C   0  0
    5.9724    5.9225    0.0000 C   0  0
   15.6942    7.4564    0.0000 C   0  0
   14.9813    7.0480    0.0000 C   0  0
   14.2683    7.4564    0.0000 C   0  0
   13.5554    7.0480    0.0000 C   0  0
   12.8424    7.4564    0.0000 C   0  0
   12.1295    7.0480    0.0000 C   0  0
   11.4165    7.4564    0.0000 C   0  0
   10.7035    7.0480    0.0000 C   0  0
    9.9906    7.4564    0.0000 C   0  0
    9.2776    7.0480    0.0000 C   0  0
    8.5647    7.4564    0.0000 C   0  0
    7.8517    7.0480    0.0000 C   0  0
    7.1388    7.4564    0.0000 C   0  0
    6.4259    7.0480    0.0000 C   0  0
    5.7129    7.4564    0.0000 C   0  0
    5.0000    7.0480    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  1
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 13 14  1  1
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  0
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
Internal

> <Source_Id>
38988

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP03010005""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
42125

> <Molecular_Formula>
C42H80NO10P

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.551986

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
   23.9579    7.5829    0.0000 C   0  0
   18.7319    6.9734    0.0000 C   0  0  1  0  0  0
   18.0135    7.3869    0.0000 C   0  0
   17.2952    6.9734    0.0000 O   0  0
   16.5770    7.3869    0.0000 C   0  0
   16.5770    8.2171    0.0000 O   0  0
   18.3166    6.2551    0.0000 O   0  0
   15.8588    6.9734    0.0000 C   0  0
   19.4503    7.3882    0.0000 C   0  0
   20.1687    6.9734    0.0000 O   0  0
   21.9470    6.9561    0.0000 O   0  0
   22.6654    6.5413    0.0000 C   0  0
   23.3838    6.9561    0.0000 C   0  0  2  0  0  0
   24.1022    6.5413    0.0000 N   0  0
   21.1908    7.2640    0.0000 P   0  0
   20.8248    6.6297    0.0000 O   0  0
   21.1908    8.0203    0.0000 O   0  0
   17.5642    5.8307    0.0000 C   0  0
   17.5642    5.0000    0.0000 O   0  0
   16.8460    6.2456    0.0000 C   0  0
   23.9579    8.3187    0.0000 O   0  0
   24.5841    7.2214    0.0000 O   0  0
   16.1223    5.8307    0.0000 C   0  0
   15.3984    6.2456    0.0000 C   0  0
   14.6745    5.8307    0.0000 C   0  0
   13.9506    6.2456    0.0000 C   0  0
   13.2266    5.8307    0.0000 C   0  0
   12.5027    6.2456    0.0000 C   0  0
   11.7788    5.8307    0.0000 C   0  0
   11.0548    5.8307    0.0000 C   0  0
   10.3309    6.2456    0.0000 C   0  0
    9.6070    5.8307    0.0000 C   0  0
    8.8831    6.2456    0.0000 C   0  0
    8.1592    5.8307    0.0000 C   0  0
   15.1350    7.3882    0.0000 C   0  0
   14.4110    6.9734    0.0000 C   0  0
   13.6871    7.3882    0.0000 C   0  0
   12.9632    6.9734    0.0000 C   0  0
   12.2393    7.3882    0.0000 C   0  0
   11.5154    6.9734    0.0000 C   0  0
   10.7914    7.3882    0.0000 C   0  0
   10.0675    6.9734    0.0000 C   0  0
    9.3435    7.3882    0.0000 C   0  0
    8.6196    6.9734    0.0000 C   0  0
    7.8957    7.3882    0.0000 C   0  0
    7.1718    6.9734    0.0000 C   0  0
    6.4479    7.3882    0.0000 C   0  0
    5.7239    6.9734    0.0000 C   0  0
    5.0000    7.3882    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  8  1  0
  2  7  1  6
  9  2  1  0
 10  9  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 11  1  0
 15 16  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 18  7  1  0
 15 10  1  0
 13  1  1  1
  1 21  2  0
  1 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
M  END
> <Source>
Internal

> <Source_Id>
38989

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP03010006""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
42126

> <Molecular_Formula>
C37H70NO10P

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
719.473736

$$$$

  SciTegic01210911002D

 42 41  0  0  0  0            999 V2000
   15.0409    6.9593    0.0000 C   0  0  1  0  0  0
   14.3276    7.3698    0.0000 C   0  0
   13.6144    6.9593    0.0000 O   0  0
   12.9013    7.3698    0.0000 C   0  0
   12.9013    8.1941    0.0000 O   0  0
   14.6285    6.2461    0.0000 O   0  0
   12.1882    6.9593    0.0000 C   0  0
   15.7542    7.3711    0.0000 C   0  0
   16.4674    6.9593    0.0000 O   0  0
   18.2330    6.9421    0.0000 O   0  0
   18.9462    6.5303    0.0000 C   0  0
   19.6595    6.9421    0.0000 C   0  0
   20.3729    6.5303    0.0000 C   0  0
   17.4823    7.2478    0.0000 P   0  0
   17.1190    6.6180    0.0000 O   0  0
   17.4823    7.9988    0.0000 O   0  0
   13.8816    5.8247    0.0000 C   0  0
   13.8816    5.0000    0.0000 O   0  0
   13.1684    6.2367    0.0000 C   0  0
   21.0862    6.9419    0.0000 O   0  0
   12.4494    5.7743    0.0000 C   0  0
   11.7306    6.1863    0.0000 C   0  0
   11.0118    5.7743    0.0000 C   0  0
   10.2930    6.1863    0.0000 C   0  0
    9.5743    5.7743    0.0000 C   0  0
    8.8555    6.1863    0.0000 C   0  0
    8.1367    5.7743    0.0000 C   0  0
    7.4179    6.1863    0.0000 C   0  0
    6.6991    5.7743    0.0000 C   0  0
    5.9804    6.1863    0.0000 C   0  0
    5.2617    5.7743    0.0000 C   0  0
   11.4691    7.3207    0.0000 C   0  0
   10.7503    6.9089    0.0000 C   0  0
   10.0316    7.3207    0.0000 C   0  0
    9.3127    6.9089    0.0000 C   0  0
    8.5940    7.3207    0.0000 C   0  0
    7.8752    6.9089    0.0000 C   0  0
    7.1564    7.3207    0.0000 C   0  0
    6.4376    6.9089    0.0000 C   0  0
    5.7188    7.3207    0.0000 C   0  0
    5.0000    6.9089    0.0000 C   0  0
   19.6595    7.6376    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
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 12 11  1  0
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 17  6  1  0
 14  9  1  0
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 12 42  1  0
M  END
> <Source>
Internal

> <Source_Id>
38990

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP04010001""

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)CO

> <MMDid>
42127

> <Molecular_Formula>
C31H61O10P

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
624.400237

$$$$

  SciTegic01210911002D

 51 50  0  0  0  0            999 V2000
   18.3828    6.9576    0.0000 C   0  0  1  0  0  0
   17.6703    7.3676    0.0000 C   0  0
   16.9575    6.9576    0.0000 O   0  0
   16.2450    7.3676    0.0000 C   0  0
   16.2450    8.1913    0.0000 O   0  0
   17.9709    6.2449    0.0000 O   0  0
   15.5327    6.9576    0.0000 C   0  0
   14.8200    7.3676    0.0000 C   0  0
   14.1074    6.9576    0.0000 C   0  0
   13.3950    7.3676    0.0000 C   0  0
   12.6824    6.9576    0.0000 C   0  0
   11.9699    7.3676    0.0000 C   0  0
   11.2573    6.9576    0.0000 C   0  0
   10.5447    7.3676    0.0000 C   0  0
    9.8322    6.9576    0.0000 C   0  0
    9.1196    7.3676    0.0000 C   0  0
    8.4072    6.9576    0.0000 C   0  0
    7.6946    7.3689    0.0000 C   0  0
    6.9818    6.9576    0.0000 C   0  0
    6.2693    7.3689    0.0000 C   0  0
    5.5566    6.9576    0.0000 C   0  0
   19.0955    7.3689    0.0000 C   0  0
   19.8081    6.9576    0.0000 O   0  0
   21.8734    6.9513    0.0000 O   0  0
   22.5860    6.5399    0.0000 C   0  0
   23.2988    6.9513    0.0000 C   0  0
   24.0113    6.5399    0.0000 C   0  0
   21.1233    7.2568    0.0000 P   0  0
   20.7603    6.6276    0.0000 O   0  0
   21.1233    8.0071    0.0000 O   0  0
   17.2246    5.8237    0.0000 C   0  0
   17.2246    5.0000    0.0000 O   0  0
   16.5121    6.2354    0.0000 C   0  0
   15.7995    5.8237    0.0000 C   0  0
   15.0869    6.2354    0.0000 C   0  0
   14.3744    5.8237    0.0000 C   0  0
   13.6617    6.2354    0.0000 C   0  0
   12.9491    5.8237    0.0000 C   0  0
   12.2366    6.2354    0.0000 C   0  0
   11.5242    5.8237    0.0000 C   0  0
   10.7012    5.8237    0.0000 C   0  0
    9.9886    6.2352    0.0000 C   0  0
    9.2759    5.8237    0.0000 C   0  0
    8.5633    6.2352    0.0000 C   0  0
    7.8506    5.8237    0.0000 C   0  0
    7.1379    6.2352    0.0000 C   0  0
    6.4253    5.8237    0.0000 C   0  0
    5.7125    6.2352    0.0000 C   0  0
    5.0000    5.8237    0.0000 C   0  0
   24.7037    6.9422    0.0000 O   0  0
   23.2988    7.5354    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
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 20 21  1  0
 22  1  1  0
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 28 24  1  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 31  6  1  0
 27 50  1  0
 23 28  1  0
  1  6  1  6
 26 51  1  0
M  END
> <Source>
Internal

> <Source_Id>
38991

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP04010002""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <MMDid>
42128

> <Molecular_Formula>
C40H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
748.525437

$$$$

  SciTegic01210911002D

 60 59  0  0  0  0            999 V2000
   19.7339    7.0334    0.0000 C   0  0  1  0  0  0
   19.1861    7.3487    0.0000 C   0  0
   18.6383    7.0334    0.0000 O   0  0
   19.4173    6.4856    0.0000 O   0  0
   20.2818    7.3497    0.0000 C   0  0
   20.9041    6.9705    0.0000 O   0  0
   22.2231    6.9520    0.0000 O   0  0
   21.6464    7.1867    0.0000 P   0  0
   21.6464    7.7635    0.0000 O   0  0
   18.6859    6.1244    0.0000 C   0  0
   18.6859    5.4912    0.0000 O   0  0
   18.1382    6.4397    0.0000 C   0  0
   17.5903    6.1244    0.0000 C   0  0
   17.0424    6.4407    0.0000 C   0  0
   16.4098    6.4407    0.0000 C   0  0
   18.1489    7.3361    0.0000 C   0  0
   18.1489    7.9694    0.0000 O   0  0
   21.2359    6.4758    0.0000 O   0  0
   15.9147    6.1548    0.0000 C   0  0
   15.4109    6.4457    0.0000 C   0  0
   14.7783    6.4457    0.0000 C   0  0
   14.2304    6.1294    0.0000 C   0  0
   13.6826    6.4457    0.0000 C   0  0
   13.0500    6.4457    0.0000 C   0  0
   12.5021    6.1294    0.0000 C   0  0
   11.9542    6.4457    0.0000 C   0  0
   11.3216    6.4457    0.0000 C   0  0
   10.7737    6.1294    0.0000 C   0  0
   10.2259    6.4457    0.0000 C   0  0
    9.5933    6.4457    0.0000 C   0  0
    9.0454    6.1294    0.0000 C   0  0
    8.4975    6.4457    0.0000 C   0  0
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    7.3170    6.1294    0.0000 C   0  0
    6.7691    6.4457    0.0000 C   0  0
   17.4914    6.9566    0.0000 C   0  0
   16.8340    7.3361    0.0000 C   0  0
   16.1766    6.9566    0.0000 C   0  0
   15.5191    7.3361    0.0000 C   0  0
   14.8616    6.9566    0.0000 C   0  0
   14.2042    7.3361    0.0000 C   0  0
   13.5468    6.9566    0.0000 C   0  0
   12.8893    7.3361    0.0000 C   0  0
   12.2319    6.9566    0.0000 C   0  0
   11.5745    7.3361    0.0000 C   0  0
   10.9170    6.9566    0.0000 C   0  0
   10.2595    7.3361    0.0000 C   0  0
    9.6021    6.9566    0.0000 C   0  0
    8.9447    7.3361    0.0000 C   0  0
    8.2872    6.9566    0.0000 C   0  0
    7.6298    7.3361    0.0000 C   0  0
    6.9724    6.9566    0.0000 C   0  0
    6.3149    7.3361    0.0000 C   0  0
    5.6575    6.9566    0.0000 C   0  0
    5.0000    7.3361    0.0000 C   0  0
   23.0276    6.5042    0.0000 C   0  0
   23.6851    6.8838    0.0000 C   0  0
   24.3425    6.5042    0.0000 C   0  0
   25.0000    6.8838    0.0000 O   0  0
   23.6851    7.4697    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
  8  7  1  0
  8  6  1  0
  8  9  2  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
  4 10  1  0
  3 16  1  0
  5  6  1  0
  8 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 36 16  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 46 45  1  0
 47 46  1  0
 48 47  1  0
 49 48  1  0
 50 49  1  0
 51 50  1  0
 52 51  1  0
 53 52  1  0
 54 53  1  0
 54 55  1  0
 57 56  1  0
 58 57  1  0
 59 58  1  0
 57 60  1  0
  7 56  1  0
M  END
> <Source>
Internal

> <Source_Id>
38992

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP04010004""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
42129

> <Molecular_Formula>
C49H85O10P

> <H_Count>
85

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
49

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
864.588037

$$$$

  SciTegic01210911002D

 45 44  0  0  0  0            999 V2000
   16.4755    6.9589    0.0000 C   0  0  1  0  0  0
   15.7625    7.3693    0.0000 C   0  0
   15.0494    6.9589    0.0000 O   0  0
   14.3366    7.3693    0.0000 C   0  0
   14.3366    8.1935    0.0000 O   0  0
   16.0633    6.2459    0.0000 O   0  0
   13.6236    6.9589    0.0000 C   0  0
   17.1886    7.3706    0.0000 C   0  0
   17.9017    6.9589    0.0000 O   0  0
   19.6668    6.9418    0.0000 O   0  0
   20.3800    6.5300    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
38993

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP04010005""

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC

> <MMDid>
42130

> <Molecular_Formula>
C34H67O10P

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.447187

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
38994

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP04010006""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42131

> <Molecular_Formula>
C43H77O10P

> <H_Count>
77

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
784.525437

$$$$

  SciTegic01210911002D

 48 47  0  0  0  0            999 V2000
   18.8255    6.9544    0.0000 C   0  0  1  0  0  0
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  1  2  1  0
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M  END
> <Source>
Internal

> <Source_Id>
38995

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP04010007""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
42132

> <Molecular_Formula>
C37H71O10P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
706.478487

$$$$

  SciTegic01210911002D

 48 48  0  0  0  0            999 V2000
   14.1797    6.7914    0.0000 C   0  0  1  0  0  0
   13.5276    7.1666    0.0000 C   0  0
   12.8756    6.7914    0.0000 O   0  0
   12.2236    7.1666    0.0000 C   0  0
   12.2236    7.9204    0.0000 O   0  0
   13.8028    6.1393    0.0000 O   0  0
   11.5716    6.7914    0.0000 C   0  0
   14.8319    7.1678    0.0000 C   0  0
   15.4839    6.7914    0.0000 O   0  0
   17.2628    6.7718    0.0000 O   0  0
   16.5764    7.0513    0.0000 P   0  0
   16.2442    6.4755    0.0000 O   0  0
   16.5764    7.7378    0.0000 O   0  0
   13.1198    5.7539    0.0000 C   0  0
   13.1198    5.0000    0.0000 O   0  0
   12.4679    6.1306    0.0000 C   0  0
   19.7975    7.0676    0.0000 C   0  0
   18.6007    7.3872    0.0000 C   0  0
   17.9791    6.3054    0.0000 C   0  0  1  0  0  0
   19.1773    6.6283    0.0000 C   0  0
   20.3772    6.3054    0.0000 C   0  0  1  0  0  0
   20.9958    7.3872    0.0000 C   0  0
   17.8734    7.1923    0.0000 O   0  0
   19.1737    7.5827    0.0000 O   0  0
   20.2367    7.6124    0.0000 O   0  0
   21.2110    6.5788    0.0000 O   0  0
   21.6243    7.2285    0.0000 O   0  0
   11.8108    5.7539    0.0000 C   0  0
   11.1536    6.1306    0.0000 C   0  0
   10.4964    5.7539    0.0000 C   0  0
    9.8393    6.1306    0.0000 C   0  0
    9.1821    5.7539    0.0000 C   0  0
    8.5249    6.1306    0.0000 C   0  0
    7.8677    5.7539    0.0000 C   0  0
    7.2106    6.1306    0.0000 C   0  0
    6.5534    5.7539    0.0000 C   0  0
    5.8962    6.1306    0.0000 C   0  0
    5.2391    5.7539    0.0000 C   0  0
   10.9145    7.1666    0.0000 C   0  0
   10.2573    6.7914    0.0000 C   0  0
    9.6001    7.1666    0.0000 C   0  0
    8.9429    6.7914    0.0000 C   0  0
    8.2858    7.1666    0.0000 C   0  0
    7.6286    6.7914    0.0000 C   0  0
    6.9714    7.1666    0.0000 C   0  0
    6.3143    6.7914    0.0000 C   0  0
    5.6572    7.1666    0.0000 C   0  0
    5.0000    6.7914    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
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 14  6  1  0
 17 18  1  0
 17 22  1  0
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 21 22  1  0
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 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
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 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
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  7 39  1  0
 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <Source>
Internal

> <Source_Id>
38997

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP06010003""

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O

> <MMDid>
42133

> <Molecular_Formula>
C34H65O13P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
712.416282

$$$$

  SciTegic01210911002D

 60 60  0  0  0  0            999 V2000
   17.9050    6.7072    0.0000 C   0  0  1  0  0  0
   17.2835    7.0649    0.0000 C   0  0
   16.6620    6.7072    0.0000 O   0  0
   16.0406    7.0649    0.0000 C   0  0
   16.0406    7.7833    0.0000 O   0  0
   17.5458    6.0858    0.0000 O   0  0
   15.4194    6.7072    0.0000 C   0  0
   18.5265    7.0660    0.0000 C   0  0
   19.1479    6.7072    0.0000 O   0  0
   20.8433    6.6886    0.0000 O   0  0
   20.1891    6.9550    0.0000 P   0  0
   19.8725    6.4062    0.0000 O   0  0
   20.1891    7.6093    0.0000 O   0  0
   16.8948    5.7185    0.0000 C   0  0
   16.8948    5.0000    0.0000 O   0  0
   16.2735    6.0775    0.0000 C   0  0
   23.2588    6.9705    0.0000 C   0  0
   22.1184    7.2751    0.0000 C   0  0
   21.5260    6.2441    0.0000 C   0  0  1  0  0  0
   22.6679    6.5518    0.0000 C   0  0
   23.8114    6.2441    0.0000 C   0  0  1  0  0  0
   24.4009    7.2751    0.0000 C   0  0
   21.4252    7.0894    0.0000 O   0  0
   22.6644    7.4614    0.0000 O   0  0
   23.6774    7.4897    0.0000 O   0  0
   24.6061    6.5047    0.0000 O   0  0
   25.0000    7.1238    0.0000 O   0  0
   15.6473    5.7185    0.0000 C   0  0
   15.0210    6.0775    0.0000 C   0  0
   14.3947    5.7185    0.0000 C   0  0
   13.7684    5.7185    0.0000 C   0  0
   13.1420    6.0775    0.0000 C   0  0
   12.5157    5.7185    0.0000 C   0  0
   11.8894    5.7185    0.0000 C   0  0
   11.2631    6.0775    0.0000 C   0  0
   10.6368    5.7185    0.0000 C   0  0
   10.0105    5.7185    0.0000 C   0  0
    9.3842    6.0775    0.0000 C   0  0
    8.7579    5.7185    0.0000 C   0  0
    8.1316    5.7185    0.0000 C   0  0
    7.5052    6.0775    0.0000 C   0  0
    6.8789    5.7185    0.0000 C   0  0
    6.2526    6.0775    0.0000 C   0  0
    5.6263    5.7185    0.0000 C   0  0
    5.0000    6.0775    0.0000 C   0  0
   14.7931    7.0649    0.0000 C   0  0
   14.1668    6.7072    0.0000 C   0  0
   13.5404    7.0649    0.0000 C   0  0
   12.9141    6.7072    0.0000 C   0  0
   12.2878    7.0649    0.0000 C   0  0
   11.6615    6.7072    0.0000 C   0  0
   11.0352    7.0649    0.0000 C   0  0
   10.4089    6.7072    0.0000 C   0  0
    9.7826    7.0649    0.0000 C   0  0
    9.1563    6.7072    0.0000 C   0  0
    8.5300    7.0649    0.0000 C   0  0
    7.9036    6.7072    0.0000 C   0  0
    7.2773    7.0649    0.0000 C   0  0
    6.6510    6.7072    0.0000 C   0  0
    6.0247    7.0649    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
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 54 55  1  0
 55 56  1  0
 56 57  1  0
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 58 59  1  0
 59 60  1  0
M  END
> <Source>
Internal

> <Source_Id>
38998

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP06010004""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42134

> <Molecular_Formula>
C46H81O13P

> <H_Count>
81

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.541482

$$$$

  SciTegic01210911002D

 66 66  0  0  0  0            999 V2000
   18.3939    6.5896    0.0000 C   0  0  1  0  0  0
   17.8154    6.9226    0.0000 C   0  0
   17.2368    6.5896    0.0000 O   0  0
   16.6582    6.9226    0.0000 C   0  0
   16.6582    7.5914    0.0000 O   0  0
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   16.0797    6.5896    0.0000 C   0  0
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   19.5513    6.5896    0.0000 O   0  0
   21.1298    6.5722    0.0000 O   0  0
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   20.2259    6.3093    0.0000 O   0  0
   20.5207    7.4294    0.0000 O   0  0
   17.4534    5.6690    0.0000 C   0  0
   17.4534    5.0000    0.0000 O   0  0
   16.8750    6.0032    0.0000 C   0  0
   23.3789    6.8347    0.0000 C   0  0
   22.3170    7.1183    0.0000 C   0  0
   21.7654    6.1584    0.0000 C   0  0  1  0  0  0
   22.8286    6.4448    0.0000 C   0  0
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   24.4423    7.1183    0.0000 C   0  0
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   24.6332    6.4010    0.0000 O   0  0
   25.0000    6.9774    0.0000 O   0  0
   16.2919    5.6690    0.0000 C   0  0
   15.7087    6.0032    0.0000 C   0  0
   15.1256    6.0032    0.0000 C   0  0
   14.5425    5.6690    0.0000 C   0  0
   13.9593    6.0032    0.0000 C   0  0
   13.3762    6.0032    0.0000 C   0  0
   12.7930    5.6690    0.0000 C   0  0
   12.2099    6.0032    0.0000 C   0  0
   11.6267    6.0032    0.0000 C   0  0
   11.0436    5.6690    0.0000 C   0  0
   10.4604    6.0032    0.0000 C   0  0
    9.8773    6.0032    0.0000 C   0  0
    9.2941    5.6690    0.0000 C   0  0
    8.7110    6.0032    0.0000 C   0  0
    8.1279    6.0032    0.0000 C   0  0
    7.5447    5.6690    0.0000 C   0  0
    6.9616    6.0032    0.0000 C   0  0
    6.3784    6.0032    0.0000 C   0  0
    5.7953    5.6690    0.0000 C   0  0
    5.2122    6.0032    0.0000 C   0  0
   15.4965    6.9226    0.0000 C   0  0
   14.9134    6.5896    0.0000 C   0  0
   14.3302    6.9226    0.0000 C   0  0
   13.7471    6.5896    0.0000 C   0  0
   13.1640    6.9226    0.0000 C   0  0
   12.5808    6.5896    0.0000 C   0  0
   11.9977    6.9226    0.0000 C   0  0
   11.4145    6.5896    0.0000 C   0  0
   10.8314    6.9226    0.0000 C   0  0
   10.2482    6.5896    0.0000 C   0  0
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    9.0820    6.5896    0.0000 C   0  0
    8.4989    6.9226    0.0000 C   0  0
    7.9157    6.5896    0.0000 C   0  0
    7.3326    6.9226    0.0000 C   0  0
    6.7494    6.5896    0.0000 C   0  0
    6.1663    6.9226    0.0000 C   0  0
    5.5831    6.5896    0.0000 C   0  0
    5.0000    6.9226    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
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 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
 34 35  1  0
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  7 48  1  0
 48 49  1  0
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 65 66  1  0
M  END
> <Source>
Internal

> <Source_Id>
38999

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP06010005""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
42135

> <Molecular_Formula>
C52H89O13P

> <H_Count>
89

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.604082

$$$$

  SciTegic01210911002D

 54 54  0  0  0  0            999 V2000
   17.5218    6.7994    0.0000 C   0  0  1  0  0  0
   16.8668    7.1764    0.0000 C   0  0
   16.2118    6.7994    0.0000 O   0  0
   15.5568    7.1764    0.0000 C   0  0
   15.5568    7.9336    0.0000 O   0  0
   17.1432    6.1445    0.0000 O   0  0
   14.9020    6.7994    0.0000 C   0  0
   18.1769    7.1776    0.0000 C   0  0
   18.8319    6.7994    0.0000 O   0  0
   20.6188    6.7798    0.0000 O   0  0
   19.9293    7.0606    0.0000 P   0  0
   19.5956    6.4822    0.0000 O   0  0
   19.9293    7.7502    0.0000 O   0  0
   16.4571    5.7574    0.0000 C   0  0
   16.4571    5.0000    0.0000 O   0  0
   15.8022    6.1357    0.0000 C   0  0
   23.1649    7.0769    0.0000 C   0  0
   21.9628    7.3979    0.0000 C   0  0
   21.3384    6.3113    0.0000 C   0  0  1  0  0  0
   22.5420    6.6356    0.0000 C   0  0
   23.7473    6.3113    0.0000 C   0  0  1  0  0  0
   24.3686    7.3979    0.0000 C   0  0
   21.2321    7.2022    0.0000 O   0  0
   22.5383    7.5944    0.0000 O   0  0
   23.6060    7.6241    0.0000 O   0  0
   24.5848    6.5859    0.0000 O   0  0
   25.0000    7.2385    0.0000 O   0  0
   15.1422    5.7574    0.0000 C   0  0
   14.4820    6.1357    0.0000 C   0  0
   13.8219    5.7574    0.0000 C   0  0
   13.1618    6.1357    0.0000 C   0  0
   12.5016    5.7574    0.0000 C   0  0
   11.8415    6.1357    0.0000 C   0  0
   11.1814    5.7574    0.0000 C   0  0
   10.5212    5.7574    0.0000 C   0  0
    9.8611    6.1357    0.0000 C   0  0
    9.2010    5.7574    0.0000 C   0  0
    8.5408    6.1357    0.0000 C   0  0
    7.8807    5.7574    0.0000 C   0  0
   14.2418    7.1764    0.0000 C   0  0
   13.5817    6.7994    0.0000 C   0  0
   12.9215    7.1764    0.0000 C   0  0
   12.2614    6.7994    0.0000 C   0  0
   11.6013    7.1764    0.0000 C   0  0
   10.9411    6.7994    0.0000 C   0  0
   10.2810    7.1764    0.0000 C   0  0
    9.6209    6.7994    0.0000 C   0  0
    8.9607    7.1764    0.0000 C   0  0
    8.3006    6.7994    0.0000 C   0  0
    7.6405    7.1764    0.0000 C   0  0
    6.9804    6.7994    0.0000 C   0  0
    6.3203    7.1764    0.0000 C   0  0
    5.6601    6.7994    0.0000 C   0  0
    5.0000    7.1764    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  8  1  1  0
  9  8  1  0
 11 10  1  0
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 14 15  2  0
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 14  6  1  0
 17 18  1  0
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 18 23  1  0
 10 19  1  0
 20 24  1  0
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  9 11  1  0
  1  6  1  6
 16 28  1  0
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 31 32  1  0
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 38 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
M  END
> <Source>
Internal

> <Source_Id>
39000

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP06010006""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
42136

> <Molecular_Formula>
C40H75O13P

> <H_Count>
75

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
794.494532

$$$$

  SciTegic01210911002D

 64 64  0  0  0  0            999 V2000
   17.4343    6.6450    0.0000 C   0  0  1  0  0  0
   16.8354    6.9896    0.0000 C   0  0
   16.2367    6.6450    0.0000 O   0  0
   15.6379    6.9896    0.0000 C   0  0
   15.6379    7.6817    0.0000 O   0  0
   17.0881    6.0462    0.0000 O   0  0
   15.0393    6.6450    0.0000 C   0  0
   18.0331    6.9907    0.0000 C   0  0
   18.6318    6.6450    0.0000 O   0  0
   20.2654    6.6270    0.0000 O   0  0
   19.6350    6.8837    0.0000 P   0  0
   19.3301    6.3549    0.0000 O   0  0
   19.6350    7.5141    0.0000 O   0  0
   16.4609    5.6923    0.0000 C   0  0
   16.4609    5.0000    0.0000 O   0  0
   15.8622    6.0382    0.0000 C   0  0
   22.5929    6.8986    0.0000 C   0  0
   21.4939    7.1921    0.0000 C   0  0
   20.9231    6.1988    0.0000 C   0  0  1  0  0  0
   22.0234    6.4952    0.0000 C   0  0
   23.1252    6.1988    0.0000 C   0  0  1  0  0  0
   23.6932    7.1921    0.0000 C   0  0
   20.8260    7.0132    0.0000 O   0  0
   22.0201    7.3717    0.0000 O   0  0
   22.9962    7.3989    0.0000 O   0  0
   23.8909    6.4498    0.0000 O   0  0
   24.2705    7.0463    0.0000 O   0  0
   15.2589    5.6923    0.0000 C   0  0
   14.6554    6.0382    0.0000 C   0  0
   14.0520    5.6923    0.0000 C   0  0
   13.4485    5.6923    0.0000 C   0  0
   12.8451    6.0382    0.0000 C   0  0
   12.2416    5.6923    0.0000 C   0  0
   11.6381    5.6923    0.0000 C   0  0
   11.0347    6.0382    0.0000 C   0  0
   10.4312    5.6923    0.0000 C   0  0
    9.8277    5.6923    0.0000 C   0  0
    9.2243    6.0382    0.0000 C   0  0
    8.6208    5.6923    0.0000 C   0  0
    8.0173    5.6923    0.0000 C   0  0
    7.4139    6.0382    0.0000 C   0  0
    6.8104    5.6923    0.0000 C   0  0
    6.2069    6.0382    0.0000 C   0  0
    5.6035    5.6923    0.0000 C   0  0
    5.0000    6.0382    0.0000 C   0  0
   14.4359    6.9896    0.0000 C   0  0
   13.8324    6.6450    0.0000 C   0  0
   13.2289    6.9896    0.0000 C   0  0
   12.6255    6.6450    0.0000 C   0  0
   12.0220    6.9896    0.0000 C   0  0
   11.4185    6.6450    0.0000 C   0  0
   10.8151    6.9896    0.0000 C   0  0
   10.2116    6.6450    0.0000 C   0  0
    9.6081    6.9896    0.0000 C   0  0
    9.0047    6.6450    0.0000 C   0  0
    8.4012    6.9896    0.0000 C   0  0
    7.7977    6.6450    0.0000 C   0  0
    7.1943    6.9896    0.0000 C   0  0
    6.5908    6.6450    0.0000 C   0  0
    5.9873    6.9896    0.0000 C   0  0
   24.4105    6.1498    0.0000 P   0  0
   24.9022    6.4337    0.0000 O   0  0
   24.4105    5.6939    0.0000 O   0  0
   24.5154    6.5415    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
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 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 26 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  1  0
M  END
> <Source>
Internal

> <Source_Id>
39001

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP07010002""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42137

> <Molecular_Formula>
C46H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.507814

$$$$

  SciTegic01210911002D

 64 64  0  0  0  0            999 V2000
   17.2612    6.6221    0.0000 C   0  0  1  0  0  0
   16.6707    6.9619    0.0000 C   0  0
   16.0803    6.6221    0.0000 O   0  0
   15.4898    6.9619    0.0000 C   0  0
   15.4898    7.6444    0.0000 O   0  0
   16.9199    6.0316    0.0000 O   0  0
   14.8996    6.6221    0.0000 C   0  0
   17.8516    6.9630    0.0000 C   0  0
   18.4421    6.6221    0.0000 O   0  0
   20.0529    6.6044    0.0000 O   0  0
   19.4313    6.8574    0.0000 P   0  0
   19.1306    6.3361    0.0000 O   0  0
   19.4313    7.4791    0.0000 O   0  0
   16.3014    5.6827    0.0000 C   0  0
   16.3014    5.0000    0.0000 O   0  0
   15.7111    6.0238    0.0000 C   0  0
   22.3480    6.8722    0.0000 C   0  0
   21.2644    7.1616    0.0000 C   0  0
   20.7016    6.1821    0.0000 C   0  0  1  0  0  0
   21.7864    6.4744    0.0000 C   0  0
   22.8730    6.1821    0.0000 C   0  0  1  0  0  0
   23.4331    7.1616    0.0000 C   0  0
   20.6058    6.9851    0.0000 O   0  0
   21.7831    7.3386    0.0000 O   0  0
   22.7457    7.3655    0.0000 O   0  0
   23.6280    6.4296    0.0000 O   0  0
   24.0022    7.0179    0.0000 O   0  0
   15.1161    5.6827    0.0000 C   0  0
   14.5211    6.0238    0.0000 C   0  0
   13.9260    5.6827    0.0000 C   0  0
   13.3309    5.6827    0.0000 C   0  0
   12.7359    6.0238    0.0000 C   0  0
   12.1408    5.6827    0.0000 C   0  0
   11.5457    5.6827    0.0000 C   0  0
   10.9507    6.0238    0.0000 C   0  0
   10.3556    5.6827    0.0000 C   0  0
    9.7605    5.6827    0.0000 C   0  0
    9.1655    6.0238    0.0000 C   0  0
    8.5704    5.6827    0.0000 C   0  0
    7.9753    5.6827    0.0000 C   0  0
    7.3803    6.0238    0.0000 C   0  0
    6.7852    5.6827    0.0000 C   0  0
    6.1901    6.0238    0.0000 C   0  0
    5.5951    5.6827    0.0000 C   0  0
    5.0000    6.0238    0.0000 C   0  0
   14.3045    6.9619    0.0000 C   0  0
   13.7094    6.6221    0.0000 C   0  0
   13.1144    6.9619    0.0000 C   0  0
   12.5193    6.6221    0.0000 C   0  0
   11.9242    6.9619    0.0000 C   0  0
   11.3292    6.6221    0.0000 C   0  0
   10.7341    6.9619    0.0000 C   0  0
   10.1390    6.6221    0.0000 C   0  0
    9.5440    6.9619    0.0000 C   0  0
    8.9489    6.6221    0.0000 C   0  0
    8.3538    6.9619    0.0000 C   0  0
    7.7588    6.6221    0.0000 C   0  0
    7.1637    6.9619    0.0000 C   0  0
    6.5687    6.6221    0.0000 C   0  0
    5.9736    6.9619    0.0000 C   0  0
   24.4831    7.2955    0.0000 P   0  0
   25.0000    6.9970    0.0000 O   0  0
   24.6106    6.8193    0.0000 O   0  0
   24.4831    7.7580    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
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 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
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 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
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 35 36  1  0
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 38 39  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 57 58  1  0
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 61 64  2  0
M  END
> <Source>
Internal

> <Source_Id>
39002

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP07010003""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42138

> <Molecular_Formula>
C46H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.507814

$$$$

  SciTegic01210911002D

 64 64  0  0  0  0            999 V2000
   17.9050    6.7072    0.0000 C   0  0  1  0  0  0
   17.2835    7.0649    0.0000 C   0  0
   16.6620    6.7072    0.0000 O   0  0
   16.0406    7.0649    0.0000 C   0  0
   16.0406    7.7833    0.0000 O   0  0
   17.5458    6.0857    0.0000 O   0  0
   15.4194    6.7072    0.0000 C   0  0
   18.5265    7.0660    0.0000 C   0  0
   19.1479    6.7072    0.0000 O   0  0
   20.8433    6.6886    0.0000 O   0  0
   20.1891    6.9549    0.0000 P   0  0
   19.8725    6.4062    0.0000 O   0  0
   20.1891    7.6093    0.0000 O   0  0
   16.8948    5.7185    0.0000 C   0  0
   16.8948    5.0000    0.0000 O   0  0
   16.2735    6.0775    0.0000 C   0  0
   23.2588    6.9704    0.0000 C   0  0
   22.1184    7.2751    0.0000 C   0  0
   21.5260    6.2441    0.0000 C   0  0  1  0  0  0
   22.6679    6.5517    0.0000 C   0  0
   23.8114    6.2441    0.0000 C   0  0  1  0  0  0
   24.4009    7.2751    0.0000 C   0  0
   21.4252    7.0894    0.0000 O   0  0
   22.6644    7.4614    0.0000 O   0  0
   23.6774    7.4897    0.0000 O   0  0
   24.6061    6.5047    0.0000 O   0  0
   25.0000    7.1238    0.0000 O   0  0
   15.6473    5.7185    0.0000 C   0  0
   15.0210    6.0775    0.0000 C   0  0
   14.3947    5.7185    0.0000 C   0  0
   13.7684    5.7185    0.0000 C   0  0
   13.1420    6.0775    0.0000 C   0  0
   12.5157    5.7185    0.0000 C   0  0
   11.8894    5.7185    0.0000 C   0  0
   11.2631    6.0775    0.0000 C   0  0
   10.6368    5.7185    0.0000 C   0  0
   10.0105    5.7185    0.0000 C   0  0
    9.3842    6.0775    0.0000 C   0  0
    8.7579    5.7185    0.0000 C   0  0
    8.1316    5.7185    0.0000 C   0  0
    7.5052    6.0775    0.0000 C   0  0
    6.8789    5.7185    0.0000 C   0  0
    6.2526    6.0775    0.0000 C   0  0
    5.6263    5.7185    0.0000 C   0  0
    5.0000    6.0775    0.0000 C   0  0
   14.7931    7.0649    0.0000 C   0  0
   14.1668    6.7072    0.0000 C   0  0
   13.5404    7.0649    0.0000 C   0  0
   12.9141    6.7072    0.0000 C   0  0
   12.2878    7.0649    0.0000 C   0  0
   11.6615    6.7072    0.0000 C   0  0
   11.0352    7.0649    0.0000 C   0  0
   10.4089    6.7072    0.0000 C   0  0
    9.7826    7.0649    0.0000 C   0  0
    9.1563    6.7072    0.0000 C   0  0
    8.5300    7.0649    0.0000 C   0  0
    7.9036    6.7072    0.0000 C   0  0
    7.2773    7.0649    0.0000 C   0  0
    6.6510    6.7072    0.0000 C   0  0
    6.0247    7.0649    0.0000 C   0  0
   24.3521    8.0110    0.0000 P   0  0
   24.8961    7.6969    0.0000 O   0  0
   24.4863    7.5099    0.0000 O   0  0
   24.3521    8.4979    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
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 38 39  1  0
 39 40  2  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 46 47  1  0
 47 48  1  0
 48 49  1  0
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 50 51  1  0
 51 52  1  0
 52 53  1  0
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 57 58  1  0
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 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
M  END
> <Source>
Internal

> <Source_Id>
39003

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP07010004""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42139

> <Molecular_Formula>
C46H82O16P2

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
952.507814

$$$$

  SciTegic01210911002D

 68 68  0  0  0  0            999 V2000
   17.0164    6.5897    0.0000 C   0  0  1  0  0  0
   16.4378    6.9227    0.0000 C   0  0
   15.8591    6.5897    0.0000 O   0  0
   15.2804    6.9227    0.0000 C   0  0
   15.2804    7.5916    0.0000 O   0  0
   16.6820    6.0111    0.0000 O   0  0
   14.7020    6.5897    0.0000 C   0  0
   17.5951    6.9238    0.0000 C   0  0
   18.1738    6.5897    0.0000 O   0  0
   19.7524    6.5723    0.0000 O   0  0
   19.1433    6.8204    0.0000 P   0  0
   18.8485    6.3094    0.0000 O   0  0
   19.1433    7.4296    0.0000 O   0  0
   16.0758    5.6691    0.0000 C   0  0
   16.0758    5.0000    0.0000 O   0  0
   15.4973    6.0033    0.0000 C   0  0
   22.0017    6.8348    0.0000 C   0  0
   20.9397    7.1184    0.0000 C   0  0
   20.3881    6.1586    0.0000 C   0  0  1  0  0  0
   21.4514    6.4449    0.0000 C   0  0
   22.5162    6.1586    0.0000 C   0  0  1  0  0  0
   23.0651    7.1184    0.0000 C   0  0
   20.2943    6.9455    0.0000 O   0  0
   21.4481    7.2921    0.0000 O   0  0
   22.3914    7.3183    0.0000 O   0  0
   23.2561    6.4011    0.0000 O   0  0
   23.6229    6.9776    0.0000 O   0  0
   14.9142    5.6691    0.0000 C   0  0
   14.3310    6.0033    0.0000 C   0  0
   13.7478    5.6691    0.0000 C   0  0
   13.1646    5.6691    0.0000 C   0  0
   12.5814    6.0033    0.0000 C   0  0
   11.9983    5.6691    0.0000 C   0  0
   11.4151    5.6691    0.0000 C   0  0
   10.8319    6.0033    0.0000 C   0  0
   10.2487    5.6691    0.0000 C   0  0
    9.6655    5.6691    0.0000 C   0  0
    9.0823    6.0033    0.0000 C   0  0
    8.4991    5.6691    0.0000 C   0  0
    7.9159    5.6691    0.0000 C   0  0
    7.3328    6.0033    0.0000 C   0  0
    6.7496    5.6691    0.0000 C   0  0
    6.1664    6.0033    0.0000 C   0  0
    5.5832    5.6691    0.0000 C   0  0
    5.0000    6.0033    0.0000 C   0  0
   14.1188    6.9227    0.0000 C   0  0
   13.5356    6.5897    0.0000 C   0  0
   12.9524    6.9227    0.0000 C   0  0
   12.3692    6.5897    0.0000 C   0  0
   11.7860    6.9227    0.0000 C   0  0
   11.2028    6.5897    0.0000 C   0  0
   10.6197    6.9227    0.0000 C   0  0
   10.0365    6.5897    0.0000 C   0  0
    9.4533    6.9227    0.0000 C   0  0
    8.8701    6.5897    0.0000 C   0  0
    8.2869    6.9227    0.0000 C   0  0
    7.7037    6.5897    0.0000 C   0  0
    7.1205    6.9227    0.0000 C   0  0
    6.5373    6.5897    0.0000 C   0  0
    5.9542    6.9227    0.0000 C   0  0
   24.2621    7.4176    0.0000 P   0  0
   24.7686    7.1251    0.0000 O   0  0
   24.3871    6.9510    0.0000 O   0  0
   24.2621    7.8709    0.0000 O   0  0
   24.0012    6.0272    0.0000 P   0  0
   24.5651    6.3526    0.0000 O   0  0
   24.0012    5.5004    0.0000 O   0  0
   24.1588    6.6152    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 65 66  1  0
 65 67  2  0
 65 68  1  0
 26 65  1  0
 27 61  1  0
M  END
> <Source>
Internal

> <Source_Id>
39004

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP08010001""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42140

> <Molecular_Formula>
C46H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.474146

$$$$

  SciTegic01210911002D

 68 68  0  0  0  0            999 V2000
   17.1828    6.6116    0.0000 C   0  0  1  0  0  0
   16.5962    6.9493    0.0000 C   0  0
   16.0095    6.6116    0.0000 O   0  0
   15.4228    6.9493    0.0000 C   0  0
   15.4228    7.6275    0.0000 O   0  0
   16.8438    6.0250    0.0000 O   0  0
   14.8363    6.6116    0.0000 C   0  0
   17.7696    6.9504    0.0000 C   0  0
   18.3563    6.6116    0.0000 O   0  0
   19.9568    6.5940    0.0000 O   0  0
   19.3392    6.8455    0.0000 P   0  0
   19.0403    6.3275    0.0000 O   0  0
   19.3392    7.4633    0.0000 O   0  0
   16.2292    5.6783    0.0000 C   0  0
   16.2292    5.0000    0.0000 O   0  0
   15.6427    6.0172    0.0000 C   0  0
   22.2371    6.8601    0.0000 C   0  0
   21.1605    7.1478    0.0000 C   0  0
   20.6013    6.1745    0.0000 C   0  0  1  0  0  0
   21.6792    6.4649    0.0000 C   0  0
   22.7588    6.1745    0.0000 C   0  0  1  0  0  0
   23.3153    7.1478    0.0000 C   0  0
   20.5061    6.9724    0.0000 O   0  0
   21.6759    7.3237    0.0000 O   0  0
   22.6323    7.3503    0.0000 O   0  0
   23.5090    6.4205    0.0000 O   0  0
   23.8809    7.0049    0.0000 O   0  0
   15.0515    5.6783    0.0000 C   0  0
   14.4602    6.0172    0.0000 C   0  0
   13.8690    5.6783    0.0000 C   0  0
   13.2777    5.6783    0.0000 C   0  0
   12.6864    6.0172    0.0000 C   0  0
   12.0952    5.6783    0.0000 C   0  0
   11.5039    5.6783    0.0000 C   0  0
   10.9126    6.0172    0.0000 C   0  0
   10.3214    5.6783    0.0000 C   0  0
    9.7301    5.6783    0.0000 C   0  0
    9.1389    6.0172    0.0000 C   0  0
    8.5476    5.6783    0.0000 C   0  0
    7.9563    5.6783    0.0000 C   0  0
    7.3651    6.0172    0.0000 C   0  0
    6.7738    5.6783    0.0000 C   0  0
    6.1825    6.0172    0.0000 C   0  0
    5.5913    5.6783    0.0000 C   0  0
    5.0000    6.0172    0.0000 C   0  0
   14.2451    6.9493    0.0000 C   0  0
   13.6538    6.6116    0.0000 C   0  0
   13.0625    6.9493    0.0000 C   0  0
   12.4713    6.6116    0.0000 C   0  0
   11.8800    6.9493    0.0000 C   0  0
   11.2887    6.6116    0.0000 C   0  0
   10.6975    6.9493    0.0000 C   0  0
   10.1062    6.6116    0.0000 C   0  0
    9.5150    6.9493    0.0000 C   0  0
    8.9237    6.6116    0.0000 C   0  0
    8.3324    6.9493    0.0000 C   0  0
    7.7412    6.6116    0.0000 C   0  0
    7.1499    6.9493    0.0000 C   0  0
    6.5586    6.6116    0.0000 C   0  0
    5.9674    6.9493    0.0000 C   0  0
   23.2692    7.8425    0.0000 P   0  0
   23.7828    7.5460    0.0000 O   0  0
   23.3959    7.3694    0.0000 O   0  0
   23.2692    8.3021    0.0000 O   0  0
   24.0771    6.0924    0.0000 P   0  0
   24.6487    6.4225    0.0000 O   0  0
   24.0771    5.5584    0.0000 O   0  0
   24.2369    6.6886    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
 26 65  1  0
 65 66  1  0
 65 67  2  0
 65 68  1  0
M  END
> <Source>
Internal

> <Source_Id>
39005

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP08010002""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42141

> <Molecular_Formula>
C46H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.474146

$$$$

  SciTegic01210911002D

 68 68  0  0  0  0            999 V2000
   17.1364    6.6056    0.0000 C   0  0  1  0  0  0
   16.5520    6.9419    0.0000 C   0  0
   15.9675    6.6056    0.0000 O   0  0
   15.3831    6.9419    0.0000 C   0  0
   15.3831    7.6175    0.0000 O   0  0
   16.7986    6.0212    0.0000 O   0  0
   14.7989    6.6056    0.0000 C   0  0
   17.7209    6.9430    0.0000 C   0  0
   18.3054    6.6056    0.0000 O   0  0
   19.8998    6.5881    0.0000 O   0  0
   19.2845    6.8386    0.0000 P   0  0
   18.9869    6.3225    0.0000 O   0  0
   19.2845    7.4539    0.0000 O   0  0
   16.1864    5.6758    0.0000 C   0  0
   16.1864    5.0000    0.0000 O   0  0
   15.6021    6.0133    0.0000 C   0  0
   22.1715    6.8531    0.0000 C   0  0
   21.0989    7.1396    0.0000 C   0  0
   20.5418    6.1701    0.0000 C   0  0  1  0  0  0
   21.6157    6.4594    0.0000 C   0  0
   22.6911    6.1701    0.0000 C   0  0  1  0  0  0
   23.2455    7.1396    0.0000 C   0  0
   20.4470    6.9649    0.0000 O   0  0
   21.6124    7.3149    0.0000 O   0  0
   22.5652    7.3414    0.0000 O   0  0
   23.4384    6.4151    0.0000 O   0  0
   23.8090    6.9973    0.0000 O   0  0
   15.0132    5.6758    0.0000 C   0  0
   14.4242    6.0133    0.0000 C   0  0
   13.8352    5.6758    0.0000 C   0  0
   13.2462    5.6758    0.0000 C   0  0
   12.6572    6.0133    0.0000 C   0  0
   12.0682    5.6758    0.0000 C   0  0
   11.4792    5.6758    0.0000 C   0  0
   10.8901    6.0133    0.0000 C   0  0
   10.3011    5.6758    0.0000 C   0  0
    9.7121    5.6758    0.0000 C   0  0
    9.1231    6.0133    0.0000 C   0  0
    8.5341    5.6758    0.0000 C   0  0
    7.9451    5.6758    0.0000 C   0  0
    7.3561    6.0133    0.0000 C   0  0
    6.7670    5.6758    0.0000 C   0  0
    6.1780    6.0133    0.0000 C   0  0
    5.5890    5.6758    0.0000 C   0  0
    5.0000    6.0133    0.0000 C   0  0
   14.2099    6.9419    0.0000 C   0  0
   13.6209    6.6056    0.0000 C   0  0
   13.0319    6.9419    0.0000 C   0  0
   12.4428    6.6056    0.0000 C   0  0
   11.8538    6.9419    0.0000 C   0  0
   11.2648    6.6056    0.0000 C   0  0
   10.6758    6.9419    0.0000 C   0  0
   10.0868    6.6056    0.0000 C   0  0
    9.4978    6.9419    0.0000 C   0  0
    8.9088    6.6056    0.0000 C   0  0
    8.3197    6.9419    0.0000 C   0  0
    7.7307    6.6056    0.0000 C   0  0
    7.1417    6.9419    0.0000 C   0  0
    6.5527    6.6056    0.0000 C   0  0
    5.9637    6.9419    0.0000 C   0  0
   23.1996    7.8317    0.0000 P   0  0
   23.7112    7.5363    0.0000 O   0  0
   23.3259    7.3605    0.0000 O   0  0
   23.1996    8.2896    0.0000 O   0  0
   24.4884    7.2382    0.0000 P   0  0
   25.0000    6.9428    0.0000 O   0  0
   24.6146    6.7670    0.0000 O   0  0
   24.4884    7.6961    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 21 22  1  0
 21 20  1  1
 19 20  1  1
 18 23  1  0
 10 19  1  0
 20 24  1  0
 17 25  1  0
 21 26  1  0
 22 27  1  0
  9 11  1  0
  1  6  1  6
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  7 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 61 63  1  0
 61 64  2  0
 25 61  1  0
 65 66  1  0
 65 67  1  0
 65 68  2  0
 27 65  1  0
M  END
> <Source>
Internal

> <Source_Id>
39006

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP08010003""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42142

> <Molecular_Formula>
C46H83O19P3

> <H_Count>
83

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
3

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1032.474146

$$$$

  SciTegic01210911002D

 37 36  0  0  0  0            999 V2000
   14.9968    6.9508    0.0000 C   0  0  1  0  0  0
   14.2868    7.3595    0.0000 C   0  0
   13.5765    6.9508    0.0000 O   0  0
   12.8666    7.3595    0.0000 C   0  0
   12.8666    8.1803    0.0000 O   0  0
   14.5864    6.2408    0.0000 O   0  0
   12.1566    6.9508    0.0000 C   0  0
   15.7071    7.3608    0.0000 C   0  0
   16.4172    6.9508    0.0000 O   0  0
   18.1753    6.9337    0.0000 O   0  0
   17.4276    7.2381    0.0000 P   0  0
   17.0659    6.6110    0.0000 O   0  0
   17.4276    7.9858    0.0000 O   0  0
   13.8425    5.8211    0.0000 C   0  0
   13.8425    5.0000    0.0000 O   0  0
   13.1325    6.2313    0.0000 C   0  0
   12.4165    5.8211    0.0000 C   0  0
   11.7008    6.2312    0.0000 C   0  0
   10.9851    5.8211    0.0000 C   0  0
   10.2694    6.2312    0.0000 C   0  0
    9.5537    5.8211    0.0000 C   0  0
    8.8380    6.2312    0.0000 C   0  0
    8.1223    5.8211    0.0000 C   0  0
    7.4066    6.2312    0.0000 C   0  0
    6.6909    5.8211    0.0000 C   0  0
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    5.2594    5.8211    0.0000 C   0  0
   11.4414    7.3608    0.0000 C   0  0
   10.7256    6.9508    0.0000 C   0  0
   10.0099    7.3608    0.0000 C   0  0
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    8.5785    7.3608    0.0000 C   0  0
    7.8628    6.9508    0.0000 C   0  0
    7.1471    7.3608    0.0000 C   0  0
    6.4314    6.9508    0.0000 C   0  0
    5.7157    7.3608    0.0000 C   0  0
    5.0000    6.9508    0.0000 C   0  0
  1  2  1  0
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M  END
> <Source>
Internal

> <Source_Id>
39007

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10010001""

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O

> <MMDid>
42143

> <Molecular_Formula>
C28H55O8P

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.363457

$$$$

  SciTegic01210911002D

 49 48  0  0  0  0            999 V2000
   20.2360    6.9600    0.0000 C   0  0  1  0  0  0
   19.5284    7.3673    0.0000 C   0  0
   18.8208    6.9600    0.0000 O   0  0
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   20.9437    7.3686    0.0000 C   0  0
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   18.1565    7.3511    0.0000 C   0  0
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   17.4491    6.9423    0.0000 C   0  0
   16.7415    7.3511    0.0000 C   0  0
   16.0338    6.9423    0.0000 C   0  0
   15.3262    7.3511    0.0000 C   0  0
   14.6186    6.9423    0.0000 C   0  0
   13.9110    7.3511    0.0000 C   0  0
   13.2034    6.9423    0.0000 C   0  0
   12.4958    7.3511    0.0000 C   0  0
   11.7881    6.9425    0.0000 C   0  0
   11.0805    7.3511    0.0000 C   0  0
   10.3728    6.9425    0.0000 C   0  0
    9.6650    7.3511    0.0000 C   0  0
    8.9574    6.9425    0.0000 C   0  0
    8.2497    7.3511    0.0000 C   0  0
    7.5420    6.9425    0.0000 C   0  0
    6.8342    7.3511    0.0000 C   0  0
   19.0424    5.8180    0.0000 C   0  0
   19.0424    5.0000    0.0000 O   0  0
   18.3349    6.2253    0.0000 C   0  0
   17.6273    5.8180    0.0000 C   0  0
   16.9196    6.2266    0.0000 C   0  0
   16.2119    5.8180    0.0000 C   0  0
   15.3948    5.8180    0.0000 C   0  0
   14.6870    6.2266    0.0000 C   0  0
   13.9793    5.8180    0.0000 C   0  0
   13.1621    5.8180    0.0000 C   0  0
   12.4544    6.2266    0.0000 C   0  0
   11.7468    5.8180    0.0000 C   0  0
   10.9296    5.8180    0.0000 C   0  0
   10.2219    6.2266    0.0000 C   0  0
    9.3557    5.7128    0.0000 C   0  0
    8.5385    5.7128    0.0000 C   0  0
    7.8308    6.1214    0.0000 C   0  0
    7.1231    5.7128    0.0000 C   0  0
    6.4154    6.1214    0.0000 C   0  0
    5.7077    5.7128    0.0000 C   0  0
    5.0000    6.1214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
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M  END
> <Source>
Internal

> <Source_Id>
39009

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10010003""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <MMDid>
42144

> <Molecular_Formula>
C40H71O8P

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
710.488657

$$$$

  SciTegic01210911002D

 55 54  0  0  0  0            999 V2000
   22.0785    6.8100    0.0000 C   0  0  1  0  0  0
   21.4356    7.1801    0.0000 C   0  0
   20.7925    6.8100    0.0000 O   0  0
   21.7068    6.1670    0.0000 O   0  0
   22.7215    7.1813    0.0000 C   0  0
   23.4519    6.7363    0.0000 O   0  0
   25.0000    6.7144    0.0000 O   0  0
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   18.9195    6.1144    0.0000 C   0  0
   18.1770    6.1144    0.0000 C   0  0
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   15.6535    7.1654    0.0000 C   0  0
   14.8927    6.7261    0.0000 C   0  0
   14.1320    7.1654    0.0000 C   0  0
   13.3712    6.7261    0.0000 C   0  0
   12.6105    7.1654    0.0000 C   0  0
   11.8497    6.7261    0.0000 C   0  0
   11.0890    7.1654    0.0000 C   0  0
   10.3282    6.7261    0.0000 C   0  0
    9.5674    7.1654    0.0000 C   0  0
    8.8066    6.7261    0.0000 C   0  0
    8.0459    7.1654    0.0000 C   0  0
    7.2851    6.7261    0.0000 C   0  0
    6.5244    7.1654    0.0000 C   0  0
    5.7636    6.7261    0.0000 C   0  0
    5.0000    7.1670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  6
  5  1  1  0
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 10 11  2  0
 10 12  1  0
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 31 32  1  0
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 33 34  1  0
 34 35  1  0
 36 16  1  0
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 41 40  1  0
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 54 55  1  0
M  END
> <Source>
Internal

> <Source_Id>
39010

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10010004""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <MMDid>
42145

> <Molecular_Formula>
C46H79O8P

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.551257

$$$$

  SciTegic01210911002D

 43 42  0  0  0  0            999 V2000
   18.6176    6.9569    0.0000 C   0  0  1  0  0  0
   17.9055    7.3669    0.0000 C   0  0
   17.1930    6.9569    0.0000 O   0  0
   16.4808    7.3669    0.0000 C   0  0
   16.4808    8.1903    0.0000 O   0  0
   18.2059    6.2446    0.0000 O   0  0
   15.7685    6.9569    0.0000 C   0  0
   19.3301    7.3682    0.0000 C   0  0
   20.0425    6.9569    0.0000 O   0  0
   21.8060    6.9398    0.0000 O   0  0
   21.0560    7.2451    0.0000 P   0  0
   20.6932    6.6161    0.0000 O   0  0
   21.0560    7.9951    0.0000 O   0  0
   17.4599    5.8237    0.0000 C   0  0
   17.4599    5.0000    0.0000 O   0  0
   16.7476    6.2352    0.0000 C   0  0
   16.0293    5.8237    0.0000 C   0  0
   15.3114    6.2351    0.0000 C   0  0
   14.5935    5.8237    0.0000 C   0  0
   13.8755    6.2351    0.0000 C   0  0
   13.1576    5.8237    0.0000 C   0  0
   12.4396    6.2351    0.0000 C   0  0
   11.7217    5.8237    0.0000 C   0  0
   11.0037    5.8237    0.0000 C   0  0
   10.2858    6.2351    0.0000 C   0  0
    9.5679    5.8237    0.0000 C   0  0
    8.8499    6.2351    0.0000 C   0  0
    8.1320    5.8237    0.0000 C   0  0
   15.0511    7.3682    0.0000 C   0  0
   14.3332    6.9569    0.0000 C   0  0
   13.6152    7.3682    0.0000 C   0  0
   12.8973    6.9569    0.0000 C   0  0
   12.1793    7.3682    0.0000 C   0  0
   11.4615    6.9569    0.0000 C   0  0
   10.7436    7.3682    0.0000 C   0  0
   10.0256    6.9569    0.0000 C   0  0
    9.3077    7.3682    0.0000 C   0  0
    8.5897    6.9569    0.0000 C   0  0
    7.8718    7.3682    0.0000 C   0  0
    7.1538    6.9569    0.0000 C   0  0
    6.4359    7.3682    0.0000 C   0  0
    5.7180    6.9569    0.0000 C   0  0
    5.0000    7.3682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 14 16  1  0
 14  6  1  0
 11  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END
> <Source>
Internal

> <Source_Id>
39012

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10010006""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
42146

> <Molecular_Formula>
C34H65O8P

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
632.441707

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   15.7237    5.9103    0.0000 C   0  0  1  0  0  0
   15.0129    6.3194    0.0000 C   0  0
   14.3019    5.9103    0.0000 O   0  0
   13.5913    6.3194    0.0000 C   0  0
   13.5913    7.1411    0.0000 O   0  0
   15.3128    5.1995    0.0000 O   0  0
   12.8804    5.9103    0.0000 C   0  0
   16.4344    6.3207    0.0000 C   0  0
   17.1454    5.9103    0.0000 O   0  0
   18.9052    5.8932    0.0000 O   0  0
   18.1568    6.1978    0.0000 P   0  0
   17.7947    5.5702    0.0000 O   0  0
   18.1568    6.9462    0.0000 O   0  0
   12.1638    6.3207    0.0000 C   0  0
   11.4475    5.9103    0.0000 C   0  0
   10.7310    6.3207    0.0000 C   0  0
   10.0146    5.9103    0.0000 C   0  0
    9.2983    6.3207    0.0000 C   0  0
    8.5818    5.9103    0.0000 C   0  0
    7.8655    6.3207    0.0000 C   0  0
    7.1492    5.9103    0.0000 C   0  0
    6.4327    6.3207    0.0000 C   0  0
    5.7164    5.9103    0.0000 C   0  0
    5.0000    6.3207    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <Source>
Internal

> <Source_Id>
39013

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10050001""

> <Canonical_Smiles>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
42147

> <Molecular_Formula>
C16H33O7P

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.196392

$$$$

  SciTegic01210911002D

 28 27  0  0  0  0            999 V2000
   18.6520    6.1920    0.0000 C   0  0  1  0  0  0
   17.9379    6.6030    0.0000 C   0  0
   17.2237    6.1920    0.0000 O   0  0
   16.5098    6.6030    0.0000 C   0  0
   16.5098    7.4285    0.0000 O   0  0
   18.2393    5.4779    0.0000 O   0  0
   15.7957    6.1920    0.0000 C   0  0
   19.3662    6.6043    0.0000 C   0  0
   20.0804    6.1920    0.0000 O   0  0
   21.8483    6.1748    0.0000 O   0  0
   21.0964    6.4809    0.0000 P   0  0
   20.7327    5.8503    0.0000 O   0  0
   21.0964    7.2327    0.0000 O   0  0
   15.0757    6.6043    0.0000 C   0  0
   14.3560    6.1920    0.0000 C   0  0
   13.6363    6.6043    0.0000 C   0  0
   12.9166    6.1920    0.0000 C   0  0
   12.1969    6.6043    0.0000 C   0  0
   11.4772    6.1920    0.0000 C   0  0
   10.7575    6.6043    0.0000 C   0  0
   10.0378    6.6043    0.0000 C   0  0
    9.3182    6.1920    0.0000 C   0  0
    8.5985    6.6043    0.0000 C   0  0
    7.8788    6.1920    0.0000 C   0  0
    7.1591    6.6043    0.0000 C   0  0
    6.4394    6.1920    0.0000 C   0  0
    5.7197    6.6043    0.0000 C   0  0
    5.0000    6.1920    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <Source>
Internal

> <Source_Id>
39014

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10050002""

> <Canonical_Smiles>
CCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
42148

> <Molecular_Formula>
C20H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
422.243342

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
   21.7279    6.3452    0.0000 C   0  0  1  0  0  0
   21.0053    6.7612    0.0000 C   0  0
   20.2825    6.3452    0.0000 O   0  0
   19.5602    6.7612    0.0000 C   0  0
   19.5602    7.5963    0.0000 O   0  0
   21.3102    5.6226    0.0000 O   0  0
   18.8375    6.3452    0.0000 C   0  0
   22.4506    6.7624    0.0000 C   0  0
   23.1732    6.3452    0.0000 O   0  0
   24.9623    6.3278    0.0000 O   0  0
   24.2015    6.6375    0.0000 P   0  0
   23.8333    5.9994    0.0000 O   0  0
   24.2015    7.3983    0.0000 O   0  0
   18.1097    6.7624    0.0000 C   0  0
   17.3813    6.3452    0.0000 C   0  0
   16.6530    6.7624    0.0000 C   0  0
   15.9247    6.3452    0.0000 C   0  0
   15.1964    6.3452    0.0000 C   0  0
   14.4681    6.7624    0.0000 C   0  0
   13.7398    6.3452    0.0000 C   0  0
   13.0114    6.3452    0.0000 C   0  0
   12.2832    6.7624    0.0000 C   0  0
   11.5548    6.3452    0.0000 C   0  0
   10.8265    6.3452    0.0000 C   0  0
   10.0982    6.7624    0.0000 C   0  0
    9.3699    6.3452    0.0000 C   0  0
    8.6416    6.3452    0.0000 C   0  0
    7.9132    6.7624    0.0000 C   0  0
    7.1850    6.3452    0.0000 C   0  0
    6.4566    6.7624    0.0000 C   0  0
    5.7284    6.3452    0.0000 C   0  0
    5.0000    6.7624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
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 18 19  1  0
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 20 21  2  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <Source>
Internal

> <Source_Id>
39015

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10050003""

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
42149

> <Molecular_Formula>
C24H41O7P

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.258992

$$$$

  SciTegic01210911002D

 30 29  0  0  0  0            999 V2000
   20.2203    6.1336    0.0000 C   0  0  1  0  0  0
   19.5002    6.5483    0.0000 C   0  0
   18.7799    6.1336    0.0000 O   0  0
   18.0597    6.5483    0.0000 C   0  0
   18.0597    7.3806    0.0000 O   0  0
   19.8040    5.4135    0.0000 O   0  0
   17.3397    6.1336    0.0000 C   0  0
   20.9408    6.5496    0.0000 C   0  0
   21.6609    6.1336    0.0000 O   0  0
   23.4440    6.1163    0.0000 O   0  0
   22.6857    6.4250    0.0000 P   0  0
   22.3189    5.7890    0.0000 O   0  0
   22.6857    7.1834    0.0000 O   0  0
   16.6141    6.5496    0.0000 C   0  0
   15.8883    6.1336    0.0000 C   0  0
   15.1623    6.5496    0.0000 C   0  0
   14.4366    6.1336    0.0000 C   0  0
   13.7106    6.5496    0.0000 C   0  0
   12.9848    6.1336    0.0000 C   0  0
   12.2588    6.5496    0.0000 C   0  0
   11.5329    6.1336    0.0000 C   0  0
   10.8071    6.1336    0.0000 C   0  0
   10.0812    6.5496    0.0000 C   0  0
    9.3553    6.1336    0.0000 C   0  0
    8.6293    6.1336    0.0000 C   0  0
    7.9035    6.5496    0.0000 C   0  0
    7.1776    6.1336    0.0000 C   0  0
    6.4518    6.1336    0.0000 C   0  0
    5.7258    6.5496    0.0000 C   0  0
    5.0000    6.1336    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  1  6  1  6
  8  1  1  0
  9  8  1  0
 11 10  1  0
 11 12  1  0
 11 13  2  0
 11  9  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
M  END
> <Source>
Internal

> <Source_Id>
39016

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP10050004""

> <Canonical_Smiles>
CC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O

> <MMDid>
42150

> <Molecular_Formula>
C22H39O7P

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.243342

$$$$

  SciTegic01210911002D

114113  0  0  0  0            999 V2000
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111112  1  0
112113  1  0
113114  1  0
M  END
> <Source>
Internal

> <Source_Id>
39017

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP12010002""

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
42151

> <Molecular_Formula>
C95H178O17P2

> <H_Count>
178

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
95

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1653.253929

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
39018

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP12010003""

> <Canonical_Smiles>
CCCC\C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCC

> <MMDid>
42152

> <Molecular_Formula>
C66H120O17P2

> <H_Count>
120

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1246.800079

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
39019

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP12010004""

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC

> <MMDid>
42153

> <Molecular_Formula>
C70H134O17P2

> <H_Count>
134

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
70

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1308.909629

$$$$

  SciTegic01210911002D

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M  END
> <Source>
Internal

> <Source_Id>
39020

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMGP12010005""

> <Canonical_Smiles>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <MMDid>
42154

> <Molecular_Formula>
C89H166O17P2

> <H_Count>
166

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
89

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1569.160029

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   18.7399    5.6836    0.0000 O   0  0
   18.0001    5.9850    0.0000 P   0  0
   17.6420    5.3643    0.0000 O   0  0
   18.0001    6.7248    0.0000 O   0  0
   16.9361    5.7023    0.0000 O   0  0
   16.2340    6.1064    0.0000 C   0  0
   15.5318    5.7023    0.0000 C   0  0  1  0  0  0
   14.8297    6.1064    0.0000 C   0  0  1  0  0  0
   14.1276    5.7023    0.0000 C   0  0
   13.4254    6.1064    0.0000 C   0  0
   15.1260    5.0000    0.0000 N   0  0
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   12.0212    6.1064    0.0000 C   0  0
   11.3190    5.7023    0.0000 C   0  0
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M  END
> <Source>
Internal

> <Source_Id>
39023

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMSP01040004""

> <Canonical_Smiles>
CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(=O)(O)O

> <MMDid>
42155

> <Molecular_Formula>
C17H36NO5P

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.233111

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
   18.7399    5.6836    0.0000 O   0  0
   18.0001    5.9850    0.0000 P   0  0
   17.6420    5.3643    0.0000 O   0  0
   18.0001    6.7248    0.0000 O   0  0
   16.9360    5.7023    0.0000 O   0  0
   16.2340    6.1064    0.0000 C   0  0
   15.5318    5.7023    0.0000 C   0  0  1  0  0  0
   14.8297    6.1064    0.0000 C   0  0  1  0  0  0
   14.1275    5.7023    0.0000 C   0  0
   13.4254    6.1064    0.0000 C   0  0
   15.1260    5.0000    0.0000 N   0  0
   12.7233    5.7023    0.0000 C   0  0
   12.0212    6.1064    0.0000 C   0  0
   11.3190    5.7023    0.0000 C   0  0
   10.6169    6.1064    0.0000 C   0  0
    9.9148    5.7023    0.0000 C   0  0
    9.2128    6.1064    0.0000 C   0  0
    8.5105    5.7023    0.0000 C   0  0
    7.8085    6.1064    0.0000 C   0  0
    7.1062    5.7023    0.0000 C   0  0
    6.4042    6.1064    0.0000 C   0  0
    5.7020    5.7023    0.0000 C   0  0
    5.0000    6.1080    0.0000 C   0  0
   15.2356    6.8095    0.0000 O   0  0
  2  1  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 11  1  6
  8 24  1  1
  5  2  1  0
M  END
> <Source>
Internal

> <Source_Id>
39024

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"LMSP01040005""

> <Canonical_Smiles>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O

> <MMDid>
42156

> <Molecular_Formula>
C17H38NO5P

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
367.248761

$$$$

  SciTegic01210911002D

 58 62  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  9 11  1  0
 10 12  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 19 25  2  0
 10 26  1  0
 20 26  2  0
 17 27  1  0
 18 28  1  0
 13 29  2  0
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 15 32  2  0
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 25 33  1  0
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 26 34  1  0
 14 35  1  0
 15 36  1  0
 11 37  1  0
 12 38  1  0
 21 39  1  0
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 36 39  2  0
 22 40  2  0
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 35 40  1  0
 27 41  1  0
 28 42  1  0
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 28 44  1  0
  7 45  1  0
 41 45  1  0
  8 46  1  0
 42 46  2  0
 29 47  1  0
 33 47  1  0
 30 48  1  0
 34 48  2  0
 31 49  1  0
 36 49  1  0
 32 50  1  0
 35 50  2  0
 37 51  2  0
 37 52  1  0
 38 53  2  0
 38 54  1  0
 41 55  2  0
 42 56  1  0
 17 57  1  0
 23 57  1  0
 18 58  1  0
 24 58  1  0
M  END
> <Source_Id>
39026

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ferricytochrome c""

> <Canonical_Smiles>
CNC(=O)C(N)CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(=C5C(C)SCC(N)C(=NC)O)C)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O

> <MMDid>
42157

> <Molecular_Formula>
C42H54N8O6S2

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
8

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
830.360774

$$$$

  SciTegic01210911002D

108117  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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 56 62  1  0
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100105  1  1
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 94108  1  0
100108  1  0
M  RAD  1  91   3
M  END
> <Source_Id>
39027

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cobamide coenzyme""

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)C(C)(C)[C@@H]3CCC(=N)O)OP(=O)(O)O[C@H]6[C@@H](O)[C
@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@@H]%11O[C@H]([CH])[C@@H](O)[C@H]%11O

> <MMDid>
42158

> <Molecular_Formula>
C72H101N18O17P

> <H_Count>
101

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1520.732974

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
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 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
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  6 58  1  0
  7 58  1  0
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 59  8  1  1
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 60  9  1  1
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 61 10  1  1
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 62 11  1  1
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 44 64  2  0
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 47 67  2  0
 48 68  2  0
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 28 70  2  0
 39 70  1  0
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 50 72  2  0
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 56 73  1  1
 51 74  2  0
 62 74  1  0
 28 75  1  0
 40 75  1  0
 57 75  1  1
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 43 77  1  0
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 46 80  1  0
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 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  END
> <Source_Id>
39028

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cob(II)alamin""

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2NC1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)C(C)(C)[C@@H]3CCC(=N)O)OP(=O)(O)O[C@H]6[C@@H](O)[C
@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78

> <MMDid>
42159

> <Molecular_Formula>
C62H90N13O14P

> <H_Count>
90

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1271.646784

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  8 10  1  0
  9 11  1  0
  2 16  1  0
  3 17  1  0
 16 17  2  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 18 21  2  0
  8 22  1  0
 19 22  1  0
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 20 23  2  0
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 16 24  1  0
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 12 27  1  0
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 20 28  1  0
 14 29  1  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 15 31  2  0
 23 31  1  0
 10 32  1  0
 11 33  1  0
 24 34  1  0
 25 34  1  0
 26 35  1  0
 29 35  2  0
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 30 36  1  0
 28 37  2  0
 31 37  1  0
 32 38  2  0
 32 39  1  0
 33 40  2  0
 33 41  1  0
M  END
> <Source_Id>
39029

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ferricytochrome""

> <Canonical_Smiles>
CC1=C(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C=C)c5C)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
42160

> <Molecular_Formula>
C33H34N4O4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
550.258006

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  1  8  1  0
  2  9  1  0
  5 10  2  0
  6 10  1  0
  3 11  1  0
  8 11  2  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
  9 14  2  0
  9 15  1  0
 12 15  1  0
  6 16  1  0
  7 16  2  0
  8 16  1  0
  4 20  1  0
 17 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  1  0
  7 22  1  0
 11 22  1  0
M  END
> <Source_Id>
39030

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thiamin monophosphate""

> <Canonical_Smiles>
CC1=NC=C(CN2=CSC(=C2C)CCOP(=O)(O)O)C(=N)N1

> <MMDid>
42161

> <Molecular_Formula>
C12H18N4O4PS

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
345.078639

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
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  7 58  1  0
 35 58  1  0
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 54 59  1  0
 60  9  1  1
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 55 60  1  0
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 36 61  1  0
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 55 71  2  0
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 31 88  1  0
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 86 90  2  0
 88 90  1  0
 89 90  1  0
M  END
> <Source_Id>
39031

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylcobalamin""

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@@H](CC(=N)O)[C@H]2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)C(C)(C)[C@@H]3CCC(=N)O)C)OP(=O)(O)O[C@H]6[C@@H](O)[C
@H](O[C@@H]6CO)N7=CNc8cc(C)c(C)cc78

> <MMDid>
42162

> <Molecular_Formula>
C62H91N13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1272.654609

$$$$

  SciTegic01210911002D

 63 67  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
 10 13  1  0
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 15 16  1  0
  1 21  1  0
  2 22  1  0
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 24 36  1  0
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 25 37  1  0
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 22 39  1  0
 26 40  1  0
  3 41  1  0
  4 41  1  0
 24 41  1  0
 28 41  1  0
 42  5  1  1
 16 42  1  0
 26 42  1  0
 38 42  1  0
 43  6  1  1
 19 43  1  0
 23 43  1  0
 39 43  1  0
 44  7  1  1
 20 44  1  0
 25 44  1  0
 45  8  1  1
 40 45  1  0
 44 45  1  0
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 30 47  2  0
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 40 50  1  0
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 45 51  1  0
 29 52  2  0
 30 53  1  0
 31 54  2  0
 31 55  1  0
 32 56  2  0
 32 57  1  0
 33 58  2  0
 33 59  1  0
 34 60  2  0
 34 61  1  0
 35 62  2  0
 35 63  1  0
M  END
> <Source_Id>
39032

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cob(I)yrinate a,c diamide""

> <Canonical_Smiles>
CC1=C2N[C@@](C)(C3N=C(C(=C4N=C(C=C5N=C1[C@@](C)(CC(=O)N)[C@H]5CCC(=O)O)C(C)(C)[C@H]4CCC(=O)O)C)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)O)[C@@](C)(CC(=N)O)[C@H]2CCC(=O)O

> <MMDid>
42163

> <Molecular_Formula>
C45H62N6O12

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
6

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
878.442574

$$$$

  SciTegic01210911002D

108117  0  0  0  0            999 V2000
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 26 31  1  0
  4 32  1  0
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100105  1  1
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 97107  1  1
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100108  1  0
M  RAD  1  91   1
M  END
> <Source_Id>
39035

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cobamamide (JAN/INN)""

> <Canonical_Smiles>
CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]6CO)N7=CN
c8cc(C)c(C)cc78.Nc9ncnc%10c9ncn%10[C@H]%11O[C@@H]([CH])[C@H](O)[C@@H]%11O

> <MMDid>
42164

> <Molecular_Formula>
C72H102N18O17P

> <H_Count>
102

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
72

> <N_Count>
18

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1521.740799

$$$$

  SciTegic01210911002D

 92 98  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
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 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
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 52 53  1  0
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 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
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 60  9  1  1
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 61 10  1  1
 25 61  1  0
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 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
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 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
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 51 74  1  0
 62 74  1  0
 28 75  2  0
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 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
 91 92  3  0
M  RAD  1  91   1
M  END
> <Source_Id>
39038

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cyanocobalamin (JP15/USP/INN)""

> <Canonical_Smiles>
CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]6CO)N7=CN
c8cc(C)c(C)cc78.N#[C]

> <MMDid>
42165

> <Molecular_Formula>
C63H91N14O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
63

> <N_Count>
14

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1298.657683

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  7  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
  8 20  1  0
 12 21  1  0
 13 22  2  0
 15 23  2  0
 15 24  1  0
 14 25  1  1
 16 25  1  0
 26 27  1  0
 26 29  2  0
 28 30  1  0
 31 28  1  1
 29 32  1  0
 32 33  1  0
 30 34  1  0
 31 34  1  0
 32 34  1  0
 27 35  1  0
 30 36  2  0
 33 37  2  0
 33 38  1  0
 29 39  1  0
 31 39  1  0
M  END
> <Source_Id>
39047

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Amoxicillin - potassium clavulanate combination""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O.OC\C=C\4/O[C@H]5CC(=O)N5C4C(=O)O

> <MMDid>
42166

> <Molecular_Formula>
C24H28N4O10S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.152617

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
 10  5  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
  5 19  1  0
  6 19  1  0
  7 20  1  0
 11 20  1  1
  8 21  1  0
 12 21  1  1
  9 22  1  0
 13 22  1  1
 10 23  1  0
 14 23  1  0
 14 24  1  1
 25 28  1  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
 29 31  1  0
 30 31  1  0
M  END
> <Source_Id>
39048

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Auranofin (JAN/USAN/INN)""

> <Canonical_Smiles>
CCP(CC)CC.CC(=O)OC[C@@H]1O[C@H](S)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

> <MMDid>
42167

> <Molecular_Formula>
C20H35O9PS

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
482.173943

$$$$

  SciTegic01210911002D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <Source_Id>
39052

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Divalproex sodium (USP)""

> <Canonical_Smiles>
CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O

> <MMDid>
42168

> <Molecular_Formula>
C16H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.23006

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
  2 11  1  0
 10 11  2  0
  3 12  2  0
 10 12  1  0
  5 13  2  0
 11 13  1  0
 14  8  1  1
 13 14  1  0
 15  4  1  1
 14 15  1  0
 16  6  1  1
 15 16  1  0
  7 17  1  0
 18  1  1  1
  9 18  1  0
 16 18  1  0
 17 18  1  0
 17 19  2  0
 12 23  1  0
 20 24  1  0
 21 24  2  0
 22 24  2  0
 23 24  1  0
M  END
> <Source_Id>
39054

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Estrone sodium sulfate""

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@H]1CCC2=O

> <MMDid>
42169

> <Molecular_Formula>
C18H22O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
350.118796

$$$$

  SciTegic01210911002D

 44 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  8 10  1  0
  9 11  1  0
  6 12  2  0
 10 13  1  1
 11 14  1  0
 12 15  1  0
  1 16  1  0
  2 16  1  0
  8 16  1  0
 10 16  1  0
 11 17  1  1
 12 18  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
  9 24  1  0
 26 27  1  0
 30 25  1  1
 31 28  1  1
 28 32  1  0
 30 33  1  0
 31 33  1  0
 32 34  2  0
 33 35  1  1
 34 36  1  0
 29 37  2  0
 26 38  1  0
 29 38  1  0
 31 39  1  0
 34 39  1  0
 35 39  1  0
 30 40  1  0
 35 41  2  0
 36 42  2  0
 36 43  1  0
 27 44  1  0
 32 44  1  0
M  END
> <Source_Id>
39057

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Imipenem hydrate - cilastatin sodium (JP15)""

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N.CC3(C)C[C@H]3C(=N\C(=C/CCCCSC[C@@H](N)C(=O)O)\C(=O)O)O

> <MMDid>
42170

> <Molecular_Formula>
C28H43N5O9S2

> <H_Count>
43

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
657.250222

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  3  8  1  0
  9 11  1  0
 10 12  2  0
  9 15  2  0
 10 15  1  0
 13 15  1  0
 11 16  2  0
 12 16  1  0
  6 17  2  0
 16 17  1  0
  7 18  2  0
 17 18  1  0
 14 19  1  0
  8 20  1  0
 19 21  2  0
 18 22  1  0
 21 23  1  0
 20 24  2  0
 21 24  1  0
 22 25  2  0
 22 26  1  0
 25 27  1  0
 26 28  2  0
 27 28  2  0
 13 29  1  0
 19 29  1  0
 20 29  1  0
 14 30  1  0
M  END
> <Source_Id>
39058

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Losartan potassium (JAN/USAN)""

> <Canonical_Smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3C4=NN=N=N4

> <MMDid>
42171

> <Molecular_Formula>
C22H22ClN6O

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.15436171

$$$$

  SciTegic01210911002D

 47 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
 25 26  2  0
 27 31  2  0
 28 31  1  0
 29 31  1  0
 25 32  1  0
 30 32  2  0
 30 33  1  0
 27 34  1  0
 28 35  2  0
 29 36  1  0
 26 37  1  0
 33 37  2  0
 34 38  2  0
 35 38  1  0
 36 39  1  0
 33 40  1  0
 34 41  1  0
 35 42  1  0
 36 43  1  1
 37 44  1  0
 39 45  2  0
 39 46  1  0
 32 47  1  0
 38 47  1  0
M  END
> <Source_Id>
39059

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Liotrix (USP)""

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.N[C@H](Cc3cc(I)c(Oc4cc(I)c(O)c(I)c4)c(I)c3)C(=O)O

> <MMDid>
42172

> <Molecular_Formula>
C30H23I7N2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
7

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1427.476719

$$$$

  SciTegic01210911002D

 41 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 13 14  1  0
 15 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 24  1  0
  2 25  1  0
 26 13  1  1
 21 26  1  0
 27 14  1  1
 28 15  1  1
 27 28  1  0
 29 22  1  1
 27 29  1  0
 22 30  1  0
 23 31  1  0
 21 32  1  0
 31 32  1  0
 30 33  1  0
 34  3  1  1
 16 34  1  0
 29 34  1  0
 33 34  1  0
 35  4  1  1
 23 35  1  0
 26 35  1  0
 28 35  1  0
  5 36  1  0
 17 36  1  0
 18 36  1  0
 30 36  1  1
  6 37  1  0
 19 37  1  0
 20 37  1  0
 31 37  1  1
 24 38  2  0
 25 39  2  0
 24 40  1  0
 32 40  1  1
 25 41  1  0
 33 41  1  1
M  END
> <Source_Id>
39070

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pancuronium bromide (JP15/USAN/INN)""

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)N5(C)CCCCC5)[C@@]2(C)C[C@H]1N6(C)CCCCC6

> <MMDid>
42173

> <Molecular_Formula>
C35H60N2O4

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
572.455308

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  4  9  1  0
 11 14  2  0
 10 15  2  0
 12 16  2  0
 13 17  1  0
 18 19  1  0
  6 24  1  0
 10 24  1  0
 20 24  2  0
  7 25  2  0
 13 25  1  0
 11 26  1  0
 12 26  1  0
  8 27  2  0
 20 27  1  0
 14 28  1  0
 21 28  2  0
 15 29  1  0
 16 29  1  0
  9 30  2  0
 25 30  1  0
 21 31  1  0
 26 31  2  0
 32 17  1  1
 27 32  1  0
 22 33  1  0
  1 34  1  0
  2 34  1  0
 30 34  1  0
 18 35  1  0
 19 35  1  0
 22 35  1  0
 23 35  1  0
 28 36  1  0
 29 37  2  0
 31 37  1  0
 33 38  2  0
 33 39  1  0
 34 40  1  0
 23 41  1  0
 32 41  1  0
M  END
> <Source_Id>
39078

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Montelukast sodium (JAN/USAN)""

> <Canonical_Smiles>
CC(C)(O)c1ccccc1CC[C@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3

> <MMDid>
42174

> <Molecular_Formula>
C35H36ClNO3S

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
585.21044271

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
39083

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium stibogluconate (INN)""

> <Canonical_Smiles>
OCC(O)C(O)C(O)C(O)C(=O)O.OCC(O)C(O)C(O)C(O)C(=O)O

> <MMDid>
42175

> <Molecular_Formula>
C12H24O14

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.11661

$$$$

  SciTegic01210911002D

 12  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 11 12  2  0
M  RAD  5   1   1   3   1   5   1   7   1   9   1
M  END
> <Source_Id>
39090

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium nitroprusside hydrate (JAN)""

> <Canonical_Smiles>
N=O.N#[C].N#[C].N#[C].N#[C].N#[C]

> <MMDid>
42176

> <Molecular_Formula>
C5HN6O

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
161.021184

$$$$

  SciTegic01210911002D

 39 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
 11 12  1  0
  7 13  1  0
  8 14  2  0
 11 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
  2 22  1  0
  3 22  1  0
 13 23  2  0
 14 23  1  0
 15 23  1  0
 16 24  1  0
 17 24  1  0
 19 25  1  0
 20 25  1  0
 25 24  1  1
 19 26  1  0
 21 27  1  0
  4 28  1  0
 26 29  1  1
 22 30  1  0
 20 31  1  0
 26 31  1  0
 27 31  1  0
 27 32  2  0
 28 33  2  0
 29 34  2  0
 29 35  1  0
 28 37  1  0
 30 37  1  0
 30 38  1  0
 18 39  1  0
 21 39  1  0
 36 39  2  0
 38 39  1  0
M  END
> <Source_Id>
39092

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fosinopril sodium (USAN)""

> <Canonical_Smiles>
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@H](C[C@@H]2C(=O)O)C3CCCCC3)C(C)C

> <MMDid>
42177

> <Molecular_Formula>
C30H46NO7P

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
563.301191

$$$$

  SciTegic01210911002D

 40 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 17 19  2  0
 18 20  2  0
 17 21  1  0
 18 22  1  0
 15 23  1  0
 16 24  1  0
 19 27  1  0
 25 27  2  0
 20 28  1  0
 26 28  2  0
 21 29  2  0
 25 29  1  0
 22 30  2  0
 26 30  1  0
  1 33  1  0
 23 33  1  0
 31 33  1  0
  2 34  1  0
 24 34  1  0
 32 34  1  0
  3 35  1  0
  4 35  1  0
  5 35  1  0
 27 35  1  0
  6 36  1  0
  7 36  1  0
  8 36  1  0
 28 36  1  0
 31 37  2  0
 32 38  2  0
 29 39  1  0
 31 39  1  0
 30 40  1  0
 32 40  1  0
M  END
> <Source_Id>
39095

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Demecarium bromide (USP/INN)""

> <Canonical_Smiles>
CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)N(C)(C)C)C(=O)Oc2cccc(c2)N(C)(C)C

> <MMDid>
42178

> <Molecular_Formula>
C32H52N4O4

> <H_Count>
52

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
556.398856

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 11 12  2  0
  9 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 12 18  1  0
 15 18  2  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
M  END
> <Source_Id>
39096

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Clorazepate dipotassium (JAN/USP)""

> <Canonical_Smiles>
OC(=O)C1N=C(c2ccccc2)c3cc(Cl)ccc3N=C1O

> <MMDid>
42179

> <Molecular_Formula>
C16H11ClN2O3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.04582071

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
M  END
> <Source_Id>
39102

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thiopental sodium (JP15/USP/INN)""

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=NC(=S)N=C1O)O

> <MMDid>
42180

> <Molecular_Formula>
C11H18N2O2S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
242.108899

$$$$

  SciTegic01210911002D

 23 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6 11  2  0
  7 11  1  0
  8 12  1  0
  9 12  1  0
 13 10  1  1
 11 13  1  0
 14  8  1  1
 15  9  1  1
 14 16  1  0
 15 17  1  0
 16 17  1  0
 13 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 10 20  1  0
 18 21  2  0
 12 22  1  0
 18 22  1  0
 16 23  1  0
 17 23  1  0
M  END
> <Source_Id>
39103

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hyoscine methobromide (INN)""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC(C[C@@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
42181

> <Molecular_Formula>
C18H24NO4

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.170534

$$$$

  SciTegic01210911002D

 67 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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M  END
> <Source_Id>
39110

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cisatracurium besylate (USAN)""

> <Canonical_Smiles>
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H]2(C)CCC(=O)OCCCCCOC(=O)CC[N@H]4(C)CCc5cc(OC)c(OC)cc5[C@@H]4Cc6ccc(OC)c(OC)c6)cc1OC

> <MMDid>
42182

> <Molecular_Formula>
C53H72N2O12

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
928.508528

$$$$

  SciTegic01210911002D

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M  END
> <Source_Id>
39111

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Metocurine iodide (USAN)""

> <Canonical_Smiles>
COc1ccc2C[C@H]3c4c(CCN3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@@H]6c7cc(Oc1c2)c(OC)cc7CCN6(C)C)cc5

> <MMDid>
42183

> <Molecular_Formula>
C40H48N2O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
652.351238

$$$$

  SciTegic01210911002D

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 28 74  1  0
 56 74  1  0
M  END
> <Source_Id>
39112

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mivacurium chloride (USAN/INN)""

> <Canonical_Smiles>
COc1cc2CCN(C)(CCCOC(=O)CC\C=C\CCC(=O)OCCCN3(C)CCc4cc(OC)c(OC)cc4[C@@H]3Cc5cc(OC)c(OC)c(OC)c5)[C@@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
42184

> <Molecular_Formula>
C58H80N2O14

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1028.560958

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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 11 12  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
  1 24  1  0
  2 25  1  0
 26  9  1  1
 21 26  1  0
 27 10  1  1
 28 11  1  1
 27 28  1  0
 29 22  1  1
 27 29  1  0
 22 30  1  0
 23 31  1  0
 21 32  1  0
 31 32  1  0
 30 33  1  0
 34  3  1  1
 12 34  1  0
 29 34  1  0
 33 34  1  0
 35  4  1  1
 23 35  1  0
 26 35  1  0
 28 35  1  0
 13 36  1  0
 14 36  1  0
 30 36  1  1
 15 37  1  0
 16 37  1  0
 31 37  1  1
  5 38  1  0
  6 38  1  0
 17 38  1  0
 18 38  1  0
  7 39  1  0
  8 39  1  0
 19 39  1  0
 20 39  1  0
 24 40  2  0
 25 41  2  0
 24 42  1  0
 32 42  1  1
 25 43  1  0
 33 43  1  1
M  END
> <Source_Id>
39113

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pipecuronium bromide (USAN/INN)""

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)N5CCN(C)(C)CC5)[C@@]2(C)C[C@H]1N6CCN(C)(C)CC6

> <MMDid>
42185

> <Molecular_Formula>
C35H62N4O4

> <H_Count>
62

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.477106

$$$$

  SciTegic01210911002D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  6  7  1  0
  8  9  1  0
 10 11  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 12 17  1  0
 13 18  1  0
  2 22  1  0
 23  8  1  1
 19 23  1  0
 24  9  1  1
 25 10  1  1
 24 25  1  0
 26 20  1  1
 24 26  1  0
 21 27  1  0
 20 28  1  0
 19 29  1  0
 27 29  1  0
 28 30  1  0
 31  3  1  1
 11 31  1  0
 26 31  1  0
 30 31  1  0
 32  4  1  1
 21 32  1  0
 23 32  1  0
 25 32  1  0
 12 33  1  0
 13 33  1  0
 27 33  1  1
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 15 34  1  0
 16 34  1  0
 28 34  1  1
 22 35  2  0
 29 36  1  1
 17 37  1  0
 18 37  1  0
 22 38  1  0
 30 38  1  1
M  END
> <Source_Id>
39114

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rocuronium bromide (JAN/USAN/INN)""

> <Canonical_Smiles>
CC(=O)O[C@@H]1[C@@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)[C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)N5CCOCC5)N6(CC=C)CCCC6

> <MMDid>
42186

> <Molecular_Formula>
C32H53N2O4

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
529.400533

$$$$

  SciTegic01210911002D

 40 45  0  0  0  0            999 V2000
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 14 15  1  0
  8 16  1  0
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 10 18  1  0
 11 19  1  0
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 22 29  1  0
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 20 31  1  0
 29 31  1  0
 30 32  1  0
 33  3  1  1
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 28 33  1  0
 32 33  1  0
 34  4  1  1
 22 34  1  0
 25 34  1  0
 27 34  1  0
 16 35  1  0
 17 35  1  0
 29 35  1  1
  5 36  1  0
 18 36  1  0
 19 36  1  0
 30 36  1  1
 23 37  2  0
 24 38  2  0
 23 39  1  0
 31 39  1  1
 24 40  1  0
 32 40  1  1
M  END
> <Source_Id>
39115

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Vecuronium bromide (JAN/USAN/INN)""

> <Canonical_Smiles>
CC(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)N5(C)CCCCC5)[C@@]2(C)C[C@H]1N6CCCCC6

> <MMDid>
42187

> <Molecular_Formula>
C34H57N2O4

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
557.431833

$$$$

  SciTegic01210911002D

 86 93  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
 13 15  2  0
 14 16  2  0
  1 25  1  0
  9 25  1  0
  2 26  1  0
 10 26  1  0
  5 27  1  0
 17 27  2  0
  6 28  1  0
 18 28  2  0
 11 29  1  0
 19 29  2  0
 12 30  1  0
 20 30  2  0
  7 31  2  0
 17 31  1  0
  8 32  2  0
 18 32  1  0
 21 33  2  0
 23 33  1  0
 22 34  2  0
 24 34  1  0
 21 35  1  0
 22 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 25 39  2  0
 20 40  1  0
 26 40  2  0
 15 41  1  0
 35 41  2  0
 16 42  1  0
 36 42  2  0
 23 43  2  0
 24 44  2  0
 35 45  1  0
 37 45  2  0
 43 45  1  0
 36 46  1  0
 38 46  2  0
 44 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 52  1  0
 51 52  2  0
 32 53  1  0
 51 53  1  0
 37 54  1  0
 49 54  2  0
 38 55  1  0
 50 55  2  0
 39 56  1  0
 47 56  2  0
 40 57  1  0
 48 57  2  0
 47 58  1  0
 48 59  1  0
 49 60  1  0
 50 61  1  0
 51 62  1  0
 33 81  1  0
 63 81  1  0
 64 81  2  0
 65 81  2  0
 34 82  1  0
 66 82  1  0
 67 82  2  0
 68 82  2  0
 41 83  1  0
 69 83  1  0
 70 83  2  0
 71 83  2  0
 42 84  1  0
 72 84  1  0
 73 84  2  0
 74 84  2  0
 43 85  1  0
 75 85  1  0
 76 85  2  0
 77 85  2  0
 44 86  1  0
 78 86  1  0
 79 86  2  0
 80 86  2  0
M  END
> <Source_Id>
39117

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Suramin hexasodium (USAN)""

> <Canonical_Smiles>
Cc1ccc(cc1N=C(O)c2cccc(NC(=Nc3cccc(c3)C(=Nc4cc(ccc4C)C(=Nc5ccc(c6cc(cc(c56)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)O)c2)C(=Nc7ccc(c8cc(cc(c78)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O

> <MMDid>
42188

> <Molecular_Formula>
C51H40N6O23S6

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
51

> <N_Count>
6

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1296.046915

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
M  END
> <Source_Id>
39118

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Magnesium salicylate (USP)""

> <Canonical_Smiles>
OC(=O)c1ccccc1O.OC(=O)c2ccccc2O

> <MMDid>
42189

> <Molecular_Formula>
C14H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.06339

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
  1  3  1  0
  2  3  1  0
M  END
> <Source_Id>
39124

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Iodine-potassium iodide""

> <Canonical_Smiles>
III

> <MMDid>
42190

> <Molecular_Formula>
HI3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
381.721229

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  4 10  2  0
  9 10  1  0
  5 11  1  0
  6 12  1  0
  5 13  2  0
  6 14  2  0
  7 15  2  0
 13 15  1  0
  8 16  2  0
 14 16  1  0
  7 17  1  0
 11 17  2  0
  8 18  2  0
 12 18  1  0
  9 19  1  0
 11 19  1  0
 12 19  2  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 20 25  2  0
 20 26  1  0
 17 27  1  0
 18 27  1  0
M  RAD  1  23   1
M  END
> <Source_Id>
39125

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mercurochrome (JP15)""

> <Canonical_Smiles>
OC(=O)c1ccccc1C2=C3C=C(Br)C(=C=C3Oc4cc([O])c(Br)cc24)O

> <MMDid>
42191

> <Molecular_Formula>
C20H9Br2O5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.8816752

$$$$

  SciTegic01210911002D

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 11 12  1  0
M  RAD  1  11   1
M  END
> <Source_Id>
39126

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thimerosal (JAN/USP)""

> <Canonical_Smiles>
C[CH].OC(=O)c1ccccc1S

> <MMDid>
42192

> <Molecular_Formula>
C9H10O2S

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
182.040151

$$$$

  SciTegic01210911002D

 82 88  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
  1 21  1  0
  2 21  1  0
  9 22  2  0
 10 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 11 25  2  0
 12 25  1  0
 17 26  1  0
 19 26  1  0
 19 27  1  0
 20 27  1  0
 20 28  1  0
 22 29  1  0
 29 30  1  0
 21 31  1  0
 30 31  2  0
 23 32  1  0
 29 32  2  0
 30 33  1  0
 24 34  1  0
 25 35  1  0
 33 35  2  0
 18 36  1  0
 31 36  1  0
 32 36  1  0
 26 37  1  1
 27 38  1  1
 28 39  2  0
 28 40  1  0
 33 41  1  0
 44 46  2  0
 44 47  1  0
 45 48  2  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 48 52  1  0
 49 53  2  0
 54 56  1  0
 55 57  2  0
 58 59  1  0
 42 62  1  0
 43 62  1  0
 50 63  2  0
 51 63  1  0
 54 64  2  0
 55 64  1  0
 56 65  2  0
 57 65  1  0
 52 66  2  0
 53 66  1  0
 58 67  1  0
 60 67  1  0
 60 68  1  0
 61 68  1  0
 61 69  1  0
 63 70  1  0
 70 71  1  0
 62 72  1  0
 71 72  2  0
 64 73  1  0
 70 73  2  0
 71 74  1  0
 65 75  1  0
 66 76  1  0
 74 76  2  0
 59 77  1  0
 72 77  1  0
 73 77  1  0
 67 78  1  1
 68 79  1  1
 69 80  2  0
 69 81  1  0
 74 82  1  0
M  END
> <Source_Id>
39130

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Atorvastatin calcium (USAN)""

> <Canonical_Smiles>
CC(C)c1c(C(=Nc2ccccc2)O)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@H](O)C[C@H](O)CC(=O)O.CC(C)c5c(C(=Nc6ccccc6)O)c(c7ccccc7)c(c8ccc(F)cc8)n5CC[C@H](O)C[C@H](O)CC(=O)O

> <MMDid>
42193

> <Molecular_Formula>
C66H70F2N4O10

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
4

> <O_Count>
10

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1116.5060024

$$$$

  SciTegic01210911002D

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  1 15  1  0
  2 15  1  0
  7 16  2  0
  8 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
  5 20  2  0
  6 21  2  0
 20 21  1  0
 12 22  1  0
 14 23  1  0
 16 24  1  0
 20 24  1  0
 22 24  2  0
 17 25  1  0
 15 26  1  0
 21 26  1  0
 22 26  1  0
 18 27  1  1
 19 28  1  1
 23 29  2  0
 23 30  1  0
M  END
> <Source_Id>
39132

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fluvastatin sodium (JAN/USAN)""

> <Canonical_Smiles>
CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13

> <MMDid>
42194

> <Molecular_Formula>
C24H26FNO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
4

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
411.1845872

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  5  6  2  0
  7  8  1  0
 13  2  1  1
  4 13  1  0
 14  3  1  1
  5 14  1  0
  6 15  1  0
  9 15  2  0
  7 16  1  0
 10 16  1  0
  9 17  1  0
 11 17  1  0
 10 18  1  0
 12 18  1  0
 19  8  1  1
 14 19  1  0
 11 20  1  0
 12 21  1  0
 22 15  1  1
 19 22  1  0
 20 22  1  0
 13 23  1  0
 16 24  1  1
 17 25  1  1
 18 26  1  1
 21 27  2  0
 21 28  1  0
 23 29  2  0
 20 30  1  1
 23 30  1  0
M  END
> <Source_Id>
39133

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pravastatin sodium (JP15/USAN)""

> <Canonical_Smiles>
CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@H]12

> <MMDid>
42195

> <Molecular_Formula>
C23H36O7

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
424.246105

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  2  7  1  0
  6  9  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  5 14  1  0
  7 15  2  0
  8 15  1  1
 13 16  2  0
 14 17  2  0
 16 18  1  0
 17 19  1  0
  1 20  1  0
 18 20  1  0
  2 21  1  0
  5 21  1  0
 19 21  2  0
  9 22  1  0
 10 22  1  0
 11 22  1  0
  7 23  1  0
 10 24  2  0
 12 25  2  0
 12 26  1  0
  3 27  1  0
 11 27  1  1
  4 28  1  0
 13 28  1  0
 13 29  1  0
 20 29  1  0
M  END
> <Source_Id>
39136

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefazolin sodium (JP15/USP)""

> <Canonical_Smiles>
CN1NN=C(SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)CN4=NN=NC4)C3=O)C(=O)O)S1

> <MMDid>
42196

> <Molecular_Formula>
C13H16N9O4S3

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
9

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.048739

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  8 11  1  0
 11 13  2  0
 10 14  1  0
 14 15  1  0
 12 16  1  0
 12 17  1  0
 13 18  1  0
 12 20  1  1
 15 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  1 24  1  0
 19 24  1  0
 23 24  1  0
 13 25  1  0
 16 25  1  0
 17 25  1  0
  9 26  2  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
  9 31  1  0
 14 31  1  1
  7 32  1  0
 17 32  1  1
  8 33  1  0
 19 33  1  0
M  END
> <Source_Id>
39139

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefamandole nafate (USP)""

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)[C@@H](OC=O)c4ccccc4)C3=O)C(=O)O

> <MMDid>
42197

> <Molecular_Formula>
C19H18N6O6S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
490.072926

$$$$

  SciTegic01210911002D

 72 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  6  1  0
  4  6  1  0
  5  7  2  0
  7  8  1  0
  6 10  2  0
  8 11  1  0
 12 13  1  0
  9 14  1  0
  9 15  1  0
 10 16  1  0
 17 19  2  0
  7 20  1  0
 17 20  1  0
  9 21  1  1
 11 21  2  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
  8 24  2  0
  1 25  1  0
 18 25  2  0
 23 25  1  0
 10 26  1  0
 14 26  1  0
 15 26  1  0
 11 27  1  0
 12 28  2  0
 13 29  1  0
 14 30  2  0
 16 31  2  0
 16 32  1  0
  2 33  1  0
 24 33  1  0
  3 34  1  0
 15 34  1  1
  5 35  1  0
 17 35  1  0
  4 36  1  0
 18 36  1  0
 39 42  1  0
 40 42  1  0
 41 43  2  0
 43 44  1  0
 42 46  2  0
 44 47  1  0
 48 49  1  0
 45 50  1  0
 45 51  1  0
 46 52  1  0
 53 55  2  0
 43 56  1  0
 53 56  1  0
 45 57  1  1
 47 57  2  0
 48 58  1  0
 54 58  1  0
 49 59  2  0
 44 60  2  0
 37 61  1  0
 54 61  2  0
 59 61  1  0
 46 62  1  0
 50 62  1  0
 51 62  1  0
 47 63  1  0
 48 64  2  0
 49 65  1  0
 50 66  2  0
 52 67  2  0
 52 68  1  0
 38 69  1  0
 60 69  1  0
 39 70  1  0
 51 70  1  1
 41 71  1  0
 53 71  1  0
 40 72  1  0
 54 72  1  0
M  END
> <Source_Id>
39148

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ceftriaxone sodium (JP15/USP)""

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=N(C)N=C(O)C(=O)N3)O)\C4=CSC(=N)N4.CO\N=C(/C(=N[C@@H]5[C@@H]6SCC(=C(N6C5=O)C(=O)O)CSC7=N(C)N=C(O)C(=O)N7)O)\C8=CSC(=N)N8

> <MMDid>
42198

> <Molecular_Formula>
C36H38N16O14S6

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
16

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
6

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1110.10777

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  9 10  2  0
  7 11  2  0
  9 11  1  0
  8 12  2  0
 11 12  1  0
 10 13  1  0
 12 14  1  0
 13 14  2  0
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
  2 21  1  0
  3 21  1  0
 16 21  1  0
 15 22  1  1
 17 22  2  0
 16 23  1  0
 18 23  1  0
 19 23  1  0
 17 24  1  0
 18 25  2  0
 20 26  2  0
 20 27  1  0
  4 28  1  0
 13 28  1  0
 19 29  1  1
 21 29  1  0
M  END
> <Source_Id>
39149

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Nafcillin sodium (USP)""

> <Canonical_Smiles>
CCOc1ccc2ccccc2c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)O

> <MMDid>
42199

> <Molecular_Formula>
C21H22N2O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.124944

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 11  2  0
 10 12  1  0
 11 12  1  0
 11 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
 13 20  1  1
 15 20  2  0
 12 21  2  0
 14 22  1  0
 16 22  1  0
 17 22  1  0
 15 23  1  0
 16 24  2  0
 18 25  2  0
 18 26  1  0
  9 27  1  0
 21 27  1  0
 17 28  1  1
 19 28  1  0
M  END
> <Source_Id>
39150

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oxacillin sodium (JAN/USP)""

> <Canonical_Smiles>
Cc1onc(c2ccccc2)c1C(=N[C@@H]3[C@@H]4SC(C)(C)[C@H](N4C3=O)C(=O)O)O

> <MMDid>
42200

> <Molecular_Formula>
C19H19N3O5S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
401.104543

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 16  1  0
 15 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
 16 20  2  0
 16 21  1  0
 17 22  2  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 19 26  1  0
M  END
> <Source_Id>
39151

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium citrate (USP)""

> <Canonical_Smiles>
OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
42201

> <Molecular_Formula>
C12H16O14

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.05401

$$$$

  SciTegic01210911002D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  1
  4 11  1  1
  5 12  1  1
  6 13  1  0
  7 14  2  0
  7 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 17 24  1  1
 18 25  1  1
 19 26  1  1
 20 27  1  1
 21 28  1  0
 22 29  2  0
 22 30  1  0
M  END
> <Source_Id>
39152

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium gluceptate (USP)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)O.OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)O

> <MMDid>
42202

> <Molecular_Formula>
C14H28O16

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.13774

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
M  END
> <Source_Id>
39153

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium gluconate (USP)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
42203

> <Molecular_Formula>
C12H24O14

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.11661

$$$$

  SciTegic01210911002D

 12 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
M  END
> <Source_Id>
39154

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium lactate (USP)""

> <Canonical_Smiles>
CC(O)C(=O)O.CC(O)C(=O)O

> <MMDid>
42204

> <Molecular_Formula>
C6H12O6

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
180.06339

$$$$

  SciTegic01210911002D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Source_Id>
39156

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gallium nitrate (USAN)""

> <Canonical_Smiles>
ON(=O)=O.ON(=O)=O.ON(=O)=O

> <MMDid>
42205

> <Molecular_Formula>
H3N3O9

> <H_Count>
3

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
188.986932

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
M  END
> <Source_Id>
39161

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Betamethasone sodium phosphate (JP15/USP)""

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O

> <MMDid>
42206

> <Molecular_Formula>
C22H30FO8P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.1662352

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
M  END
> <Source_Id>
39162

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dexamethasone sodium phosphate (JAN/USP)""

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O

> <MMDid>
42207

> <Molecular_Formula>
C22H30FO8P

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.1662352

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  5  7  1  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 13 22  2  0
 16 23  1  1
 17 24  2  0
 21 25  1  1
 11 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  END
> <Source_Id>
39163

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hydrocortisone sodium phosphate (JP15/USP)""

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@](O)(C(=O)COP(=O)(O)O)[C@@]4(C)C[C@@H](O)[C@@H]23

> <MMDid>
42208

> <Molecular_Formula>
C21H31O8P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
442.175657

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  5  7  2  0
  6  8  1  0
  3 12  1  0
  9 12  2  0
  5 13  1  0
  9 13  1  0
 14  4  1  1
 15  6  1  1
 14 15  1  0
 10 16  1  0
 11 17  1  0
 18 14  1  1
 16 18  1  0
 19  1  1  1
  7 19  1  0
 12 19  1  0
 18 19  1  0
 20  2  1  1
 10 20  1  0
 15 20  1  0
  8 21  1  0
 17 21  1  0
 20 21  1  0
 13 22  2  0
 16 23  1  1
 17 24  2  0
 21 25  1  1
 11 29  1  0
 26 30  1  0
 27 30  1  0
 28 30  2  0
 29 30  1  0
M  END
> <Source_Id>
39165

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Prednisolone sodium phosphate (JAN/USP)""

> <Canonical_Smiles>
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]34C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O

> <MMDid>
42209

> <Molecular_Formula>
C21H29O8P

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.160007

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  3  8  1  1
  4  9  1  1
  5 10  1  1
  2 11  1  0
  6 11  1  0
  6 12  1  1
M  END
> <Source_Id>
39168

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aurothioglucose (USP)""

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
42210

> <Molecular_Formula>
C6H12O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.040546

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  2  9  1  0
M  END
> <Source_Id>
39169

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium aurothiomalate (JP15)""

> <Canonical_Smiles>
OC(=O)CC(S)C(=O)O

> <MMDid>
42211

> <Molecular_Formula>
C4H6O4S

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
4

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
149.998681

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  5  9  2  0
  1 10  1  0
  2 11  2  0
  3 12  1  0
  8 13  2  0
  9 13  1  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  1
 13 21  1  0
 15 22  2  0
 15 23  1  0
  7 24  1  0
 14 24  1  0
M  END
> <Source_Id>
39174

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Levothyroxine sodium (JP15/USP)""

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
42212

> <Molecular_Formula>
C15H11I4NO4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
776.686681

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  7  2  0
  4  7  1  0
  5  7  1  0
  1  8  1  0
  6  8  2  0
  6  9  1  0
  3 10  1  0
  4 11  2  0
  5 12  1  0
  2 13  1  0
  9 13  2  0
 10 14  2  0
 11 14  1  0
 12 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  1
 13 20  1  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
 14 23  1  0
M  END
> <Source_Id>
39175

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Liothyronine sodium (JP15/USAN)""

> <Canonical_Smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O

> <MMDid>
42213

> <Molecular_Formula>
C15H12I3NO4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
650.790038

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  6 17  1  0
 10 18  2  0
 10 19  1  0
M  END
> <Source_Id>
39177

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium iopodate (JAN)""

> <Canonical_Smiles>
CN(C)\C=N\c1c(I)cc(I)c(CCC(=O)O)c1I

> <MMDid>
42214

> <Molecular_Formula>
C12H13I3N2O2

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.811107

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 18 49  1  0
 32 50  2  0
 35 50  1  0
 33 51  2  0
 36 51  1  0
 41 53  1  0
 52 53  1  0
 32 54  1  0
 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
 59  8  1  1
 19 59  1  0
 37 59  1  0
 54 59  1  0
 60  9  1  1
 24 60  1  0
 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
 45 65  2  0
 46 66  2  0
 47 67  2  0
 48 68  2  0
 26 69  1  0
 49 69  2  0
 28 70  1  0
 39 70  1  0
 38 71  1  0
 55 71  2  0
 42 72  2  0
 50 72  1  0
 54 73  2  0
 56 73  1  0
 51 74  1  0
 62 74  1  0
 28 75  2  0
 40 75  1  0
 57 75  1  1
 27 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
 47 81  1  0
 48 82  1  0
 49 83  1  0
 52 84  1  1
 41 87  1  0
 57 87  1  0
 31 88  1  0
 53 89  1  1
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  END
> <Source_Id>
39180

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hydroxocobalamin (JAN/USP/INN)""

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)O[C@@H]6[C@H](O)[C@@H](O[C
@H]6CO)N7=CNc8cc(C)c(C)cc78

> <MMDid>
42215

> <Molecular_Formula>
C62H91N13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1272.654609

$$$$

  SciTegic01210911002D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  1
  8 15  1  0
 18 19  1  0
 18 21  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 19 25  1  0
 23 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  1
 23 30  1  0
M  END
> <Source_Id>
39185

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium pantothenate (JP15/USP/INN)""

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O

> <MMDid>
42216

> <Molecular_Formula>
C18H34N2O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.221348

$$$$

  SciTegic01210911002D

 16 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  1  4  2  0
  2  4  1  0
  3  4  1  0
  5  8  2  0
  6  8  1  0
  7  8  1  0
  9 12  2  0
 10 12  1  0
 11 12  1  0
 13 16  2  0
 14 16  1  0
 15 16  1  0
M  END
> <Source_Id>
39186

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Talc (JP15/USP)""

> <Canonical_Smiles>
O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O

> <MMDid>
42217

> <Molecular_Formula>
H8O12Si4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
4

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.909288

$$$$

  SciTegic01210911002D

 17 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  2  0
  1  6  1  0
  3  6  2  0
  5  7  2  0
  7  8  1  0
  6  9  1  0
  7 10  1  0
  5 11  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
 12 14  1  0
 13 15  2  0
 14 15  2  0
  4 16  1  0
  9 16  1  0
 10 16  1  0
 10 17  2  0
M  END
> <Source_Id>
39187

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pemirolast potassium (JAN/USAN)""

> <Canonical_Smiles>
CC1=CC=CN2C(=O)C(=CN=C12)C3=NN=N=N3

> <MMDid>
42218

> <Molecular_Formula>
C10H7N6O

> <H_Count>
7

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
227.068134

$$$$

  SciTegic01210911002D

 26 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <Source_Id>
39191

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Zinc undecylenate (JAN/USP)""

> <Canonical_Smiles>
OC(=O)CCCCCCCCC=C.OC(=O)CCCCCCCCC=C

> <MMDid>
42219

> <Molecular_Formula>
C22H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.29266

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
  1 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 11 19  1  0
  5 20  1  0
  7 20  1  0
 12 20  1  0
  8 21  1  0
  9 21  1  0
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
M  END
> <Source_Id>
39192

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadoteridol (JAN/USP/INN)""

> <Canonical_Smiles>
CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

> <MMDid>
42220

> <Molecular_Formula>
C17H32N4O7

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
4

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
404.227101

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
 10 12  2  0
 13 15  1  0
 14 16  2  0
 17 18  1  0
 19 20  1  0
 11 23  2  0
 12 23  1  0
 21 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  2  0
 16 25  1  0
  1 26  1  0
  2 26  1  0
  3 26  1  0
 22 26  1  0
  4 27  1  0
  5 27  1  0
 22 27  1  0
 24 27  1  0
  6 28  1  0
  7 28  1  0
 17 28  1  0
 21 28  1  0
 18 29  1  0
 19 29  1  0
 20 30  1  0
 25 30  1  0
M  END
> <Source_Id>
39193

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Benzethonium chloride (JP15/USP/INN)""

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(OCCOCCN(C)(C)Cc2ccccc2)cc1

> <MMDid>
42221

> <Molecular_Formula>
C27H42NO2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.321554

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  1  9  1  0
  2  9  1  0
  3  9  1  0
  7  9  1  0
  8 10  2  0
  4 11  1  0
  8 11  1  0
M  END
> <Source_Id>
39196

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carpronium chloride (JAN/INN)""

> <Canonical_Smiles>
COC(=O)CCCN(C)(C)C

> <MMDid>
42222

> <Molecular_Formula>
C8H18NO2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
160.133754

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1  9  1  0
  7 10  2  0
  8 10  1  0
  9 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  2 17  1  0
  3 17  1  0
 12 17  1  0
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  9 24  1  0
 10 24  1  0
 15 25  1  1
 17 25  1  0
M  END
> <Source_Id>
39197

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Phenethicillin potassium (JP15)""

> <Canonical_Smiles>
CC(Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O

> <MMDid>
42223

> <Molecular_Formula>
C17H20N2O5S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.109294

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  1  0
  9 10  1  0
 11 13  1  0
 12 14  1  0
  5 15  2  0
  6 16  2  0
  7 16  1  0
  8 17  2  0
  9 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
 10 19  1  0
 11 19  1  0
 12 19  1  0
 18 20  1  0
 13 21  1  0
 14 21  1  0
 15 22  1  0
 17 22  1  0
M  END
> <Source_Id>
39201

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tiemonium iodide (JAN/INN)""

> <Canonical_Smiles>
CN1(CCC(O)(c2ccccc2)c3cccs3)CCOCC1

> <MMDid>
42224

> <Molecular_Formula>
C18H24NO2S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
318.152775

$$$$

  SciTegic01210911002D

 28 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  2  0
  3  7  2  0
  4  7  1  0
  5  8  2  0
  6  8  1  0
  1 10  1  0
  2 10  1  0
  9 10  1  0
  7 11  1  0
  9 12  2  0
  9 13  1  0
  8 14  1  0
 10 14  1  0
 17 19  1  0
 18 20  2  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 15 24  1  0
 16 24  1  0
 23 24  1  0
 21 25  1  0
 23 26  2  0
 23 27  1  0
 22 28  1  0
 24 28  1  0
M  END
> <Source_Id>
39203

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aluminum clofibrate (JAN/INN)""

> <Canonical_Smiles>
CC(C)(Oc1ccc(Cl)cc1)C(=O)O.CC(C)(Oc2ccc(Cl)cc2)C(=O)O

> <MMDid>
42225

> <Molecular_Formula>
C20H22Cl2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
428.07934542

$$$$

  SciTegic01210911002D

 44 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  7  8  1  0
  9 11  1  0
 10 12  2  0
  1 14  1  0
  2 14  1  0
  7 14  2  0
  3 15  1  0
  8 16  1  0
 13 16  2  0
  9 17  2  0
 13 17  1  0
 10 18  1  0
 11 19  2  0
 16 19  1  0
 12 20  1  0
 15 20  2  0
 18 22  1  0
 21 22  2  0
 15 24  1  0
 18 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  0
 21 28  1  0
 23 29  1  0
  4 31  1  0
  5 31  1  0
 26 31  1  0
 30 32  2  0
 21 33  1  0
 27 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  1
 27 37  2  0
 28 38  2  0
 30 39  1  0
  6 40  1  0
 26 40  1  1
 20 41  1  0
 29 41  1  1
 24 42  1  0
 28 42  1  0
 25 43  1  1
 30 43  1  0
 29 44  1  0
 31 44  1  0
M  END
> <Source_Id>
39204

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Novobiocin sodium (JAN/USP)""

> <Canonical_Smiles>
CO[C@H]1[C@H](OC(=N)O)[C@H](O)[C@@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C

> <MMDid>
42226

> <Molecular_Formula>
C31H36N2O11

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
612.231913

$$$$

  SciTegic01210911002D

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  7 12  1  0
  8 12  1  0
 13  5  1  1
  6 14  1  0
 15 16  2  0
 10 17  1  0
 15 18  1  0
 13 19  1  0
 20 21  2  0
  7 22  1  0
 11 22  1  0
  8 23  1  0
 16 23  1  0
 13 24  1  0
 17 24  1  0
 16 25  1  0
 20 25  1  0
 18 26  2  0
 20 26  1  0
  9 27  1  0
 12 27  1  0
 15 27  1  0
  9 28  2  0
 14 29  2  0
 14 30  1  0
 17 31  2  0
 18 32  1  0
 19 33  2  0
 19 34  1  0
M  END
> <Source_Id>
39205

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium folinate (JP15)""

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
42227

> <Molecular_Formula>
C20H23N7O7

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
473.165898

$$$$

  SciTegic01210911002D

 50 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  2  4  2  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 17  1  0
  4 18  1  0
 15 19  1  0
 16 20  1  0
 13 21  1  0
 14 22  1  0
 13 29  2  0
 27 29  1  0
 14 30  2  0
 28 30  1  0
 31 23  1  1
 29 31  1  0
 24 32  1  0
 30 32  1  0
 25 33  2  0
 31 33  1  0
 26 34  2  0
 32 34  1  0
  9 35  2  0
 10 36  2  0
 11 37  2  0
 35 37  1  0
 12 38  2  0
 36 38  1  0
 39 23  1  1
 40 24  1  1
 33 41  1  0
 34 42  1  0
 43 15  1  1
 35 43  1  0
 39 43  1  0
 41 43  1  0
 44 16  1  1
 36 44  1  0
 40 44  1  0
 42 44  1  0
 26 45  1  0
 37 45  1  0
 41 45  1  0
 25 46  1  0
 38 46  1  0
 42 46  1  0
 47 17  1  1
 19 47  1  0
 27 47  1  0
 39 47  1  0
 48 18  1  1
 20 48  1  0
 28 48  1  0
 40 48  1  0
 21 49  1  0
 22 50  1  0
M  END
> <Source_Id>
39206

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Alcuronium chloride (JAN/USAN/INN)""

> <Canonical_Smiles>
OC\C=C/1\C[N@@H]2(CC=C)CC[C@@]34[C@H]2C[C@H]1C5=CN6C7C(=CN(C35)c8ccccc48)C9C[C@@H]%10[C@@]7(CC[N@H]%10(CC=C)C/C/9=C/CO)c%11ccccc6%11

> <MMDid>
42228

> <Molecular_Formula>
C44H50N4O2

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.393376

$$$$

  SciTegic01210911002D

 30 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  9 11  2  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 11 19  1  0
 17 19  2  0
 12 20  1  0
 18 20  2  0
  1 23  1  0
 13 23  2  0
 17 23  1  0
  2 24  1  0
 14 24  2  0
 18 24  1  0
  3 25  1  0
 15 25  1  0
 21 25  1  0
  4 26  1  0
 16 26  1  0
 22 26  1  0
 21 27  2  0
 22 28  2  0
 19 29  1  0
 21 29  1  0
 20 30  1  0
 22 30  1  0
M  END
> <Source_Id>
39209

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Distigmine bromide (JP15/INN)""

> <Canonical_Smiles>
CN(CCCCCCN(C)C(=O)OC1=CN(=CC=C1)C)C(=O)OC2=CN(=CC=C2)C

> <MMDid>
42229

> <Molecular_Formula>
C22H32N4O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
416.242356

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  END
> <Source_Id>
39223

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Potassium gluconate (JAN/USP)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
42230

> <Molecular_Formula>
C6H12O7

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.058305

$$$$

  SciTegic01210911002D

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 18 21  1  0
 19 21  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 17 25  1  0
 20 25  1  0
M  END
> <Source_Id>
39227

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylbenactyzium bromide (JP15/INN)""

> <Canonical_Smiles>
CCN(C)(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <MMDid>
42231

> <Molecular_Formula>
C21H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.206919

$$$$

  SciTegic01210911002D

 53 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 12  2  0
 11 13  2  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
  8 22  2  0
  9 23  1  0
 24 26  2  0
 25 27  2  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  2  0
 24 32  1  0
 19 33  2  0
 25 33  1  0
 20 34  2  0
 32 34  1  0
 21 35  2  0
 33 35  1  0
 26 36  1  0
 27 37  1  0
 22 38  1  0
 23 39  2  0
 34 40  1  0
 36 40  2  0
 35 41  1  0
 37 41  2  0
  1 42  1  0
  2 42  1  0
 38 42  1  0
 40 42  1  0
  3 43  1  0
  4 43  1  0
 39 43  1  0
 41 43  1  0
 28 44  1  0
 36 44  1  0
 38 44  2  0
 29 45  1  0
 37 45  1  0
 39 45  1  0
 30 52  1  0
 46 52  2  0
 47 52  1  0
 48 52  2  0
 31 53  1  0
 49 53  1  0
 50 53  2  0
 51 53  2  0
M  END
> <Source_Id>
39231

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Indocyanine green (JAN/USP)""

> <Canonical_Smiles>
CC1(C)C(=CC=CC=CC=CC2=N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c5ccc6ccccc6c15

> <MMDid>
42232

> <Molecular_Formula>
C43H49N2O6S2

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
43

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
753.303205

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  2  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
 16 17  1  0
  3 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
 16 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
 21 22  2  0
  4 23  1  0
  5 23  1  0
 17 23  1  0
 18 23  1  0
M  END
> <Source_Id>
39236

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Prifinium bromide (JAN/INN)""

> <Canonical_Smiles>
CCN1(CC)CCC(=C(c2ccccc2)c3ccccc3)C1C

> <MMDid>
42233

> <Molecular_Formula>
C22H28N

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.222174

$$$$

  SciTegic01210911002D

 76 78  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  9 12  1  0
  9 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 17 18  1  0
 11 20  1  0
 19 21  1  0
  1 22  1  0
  2 22  1  0
 12 22  1  0
 23  3  1  1
 13 23  1  0
 14 23  1  0
 24  4  1  1
 15 24  1  0
 16 24  1  0
  5 25  1  0
  6 26  1  0
 25 26  1  0
  7 27  1  0
 19 28  1  0
 27 28  2  0
 17 29  1  0
 18 30  1  0
 25 31  2  0
 27 31  1  0
 26 32  2  0
 28 32  1  0
 33  8  1  1
 20 33  1  0
 21 33  1  0
 29 34  2  0
 29 35  1  0
 30 36  2  0
 30 37  1  0
 31 37  1  0
 32 38  1  0
 33 38  1  0
 47 50  1  0
 47 51  1  0
 48 52  1  0
 48 53  1  0
 49 54  1  0
 55 56  1  0
 49 58  1  0
 57 59  1  0
 39 60  1  0
 40 60  1  0
 50 60  1  0
 61 41  1  1
 51 61  1  0
 52 61  1  0
 62 42  1  1
 53 62  1  0
 54 62  1  0
 43 63  1  0
 44 64  1  0
 63 64  1  0
 45 65  1  0
 57 66  1  0
 65 66  2  0
 55 67  1  0
 56 68  1  0
 63 69  2  0
 65 69  1  0
 64 70  2  0
 66 70  1  0
 71 46  1  1
 58 71  1  0
 59 71  1  0
 67 72  2  0
 67 73  1  0
 68 74  2  0
 68 75  1  0
 69 75  1  0
 70 76  1  0
 71 76  1  0
M  END
> <Source_Id>
39240

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tocopherol calcium succinate (JP15)""

> <Canonical_Smiles>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]3(C)CCc4c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c4O3

> <MMDid>
42234

> <Molecular_Formula>
C66H108O10

> <H_Count>
108

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1060.79425

$$$$

  SciTegic01210911002D

 18 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Source_Id>
39247

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aluminum lactate (JAN)""

> <Canonical_Smiles>
CC(O)C(=O)O.CC(O)C(=O)O.CC(O)C(=O)O

> <MMDid>
42235

> <Molecular_Formula>
C9H18O9

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
270.095085

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  4 10  1  0
  8 14  2  0
  9 14  1  0
 11 15  1  0
 12 15  1  0
 16 13  1  1
 14 16  1  0
 17 11  1  1
 18 12  1  1
 17 19  1  0
 18 20  1  0
 19 20  1  0
 16 21  1  0
  2 22  1  0
 10 22  1  0
 17 22  1  0
 18 22  1  0
 13 23  1  0
 21 24  2  0
 15 25  1  1
 21 25  1  0
 19 26  1  0
 20 26  1  0
M  END
> <Source_Id>
39250

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Scopolamine butylbromide (JP15)""

> <Canonical_Smiles>
CCCCN1(C)[C@@H]2C[C@H](C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
42236

> <Molecular_Formula>
C21H30NO4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.217484

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  1  0
  9 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 11 17  1  0
 12 17  1  0
 13 18  1  0
 14 18  1  0
 17 19  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
  5 21  1  0
  6 21  1  0
 15 21  1  0
 20 22  2  0
 16 23  1  0
 20 23  1  0
M  END
> <Source_Id>
39254

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Diponium bromide (JAN/INN)""

> <Canonical_Smiles>
CCN(CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2

> <MMDid>
42237

> <Molecular_Formula>
C20H38NO2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.290254

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  5  8  1  0
  6  8  1  0
  4  9  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 16  4  1  1
 12 16  1  0
 13 16  1  0
 14 17  1  0
 14 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 12 23  1  0
 13 23  1  0
  3 24  1  0
  9 25  2  0
 11 26  2  0
 11 27  1  0
 12 28  2  0
  1 29  1  0
 16 29  1  0
  5 30  1  0
 13 30  1  1
  7 31  1  0
 14 31  1  0
  6 32  1  0
 15 32  1  0
M  END
> <Source_Id>
39257

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Flomoxef sodium (JP15)""

> <Canonical_Smiles>
CO[C@]1(CC(=O)CSC(F)F)[C@@H]2OCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO

> <MMDid>
42238

> <Molecular_Formula>
C16H19F2N5O7S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
7

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.0693984

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8 10  1  0
 10 12  1  0
  9 13  1  0
  9 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 12 17  2  0
 11 18  1  0
 13 18  1  0
 14 18  1  0
 12 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
 14 26  1  1
 16 26  1  0
 10 27  1  0
 23 27  1  0
 24 27  2  0
 25 27  2  0
M  END
> <Source_Id>
39264

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sulbenicillin sodium (JP15)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42239

> <Molecular_Formula>
C16H18N2O7S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.055545

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  3  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 12 13  1  0
 10 14  1  0
 11 15  2  0
  4 16  1  0
 10 21  2  0
 11 21  1  0
 19 21  1  0
  8 22  2  0
  9 22  1  0
 23 12  1  1
 17 23  1  0
 24 13  1  1
 18 24  1  0
 14 25  2  0
 15 25  1  0
 17 26  1  0
 18 26  1  0
 27 20  1  1
 22 27  1  0
 27 28  1  0
  2 29  1  0
 19 29  1  0
 23 29  1  0
 24 29  1  0
 20 30  1  0
 28 31  2  0
 16 32  1  0
 25 32  1  0
 26 33  1  1
 28 33  1  0
M  END
> <Source_Id>
39265

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Butropium bromide (JP15/INN)""

> <Canonical_Smiles>
CCCCOc1ccc(CN2(C)[C@@H]3CC[C@H]2C[C@H](C3)OC(=O)[C@@H](CO)c4ccccc4)cc1

> <MMDid>
42240

> <Molecular_Formula>
C28H38NO4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.280084

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  7  2  0
  3  7  1  0
  7  8  1  0
  6  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  2  0
  8 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 17 19  1  0
 18 20  2  0
 16 21  1  0
 17 22  2  0
 18 22  1  0
 22 23  1  0
 21 24  1  0
 19 25  2  0
 20 25  1  0
 21 26  2  0
 23 27  1  0
 26 27  1  0
 23 28  2  0
 24 29  2  0
 24 30  1  0
M  END
> <Source_Id>
39269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Isoniazid calcium pyruvinate (JAN)""

> <Canonical_Smiles>
C\C(=N/NC(=O)c1ccncc1)\C(=O)O.C\C(=N/N=C(O)c2ccncc2)\C(=O)O

> <MMDid>
42241

> <Molecular_Formula>
C18H18N6O6

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
414.128784

$$$$

  SciTegic01210911002D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  END
> <Source_Id>
39270

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Antimony sodium tartrate (JAN/USP)""

> <Canonical_Smiles>
OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O

> <MMDid>
42242

> <Molecular_Formula>
C8H12O12

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.03288

$$$$

  SciTegic01210911002D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  9 10  2  0
 16  1  1  1
 11 16  1  0
  5 17  1  0
 12 17  2  0
  7 18  1  0
 13 18  2  0
  9 19  1  0
 13 19  1  0
  6 20  2  0
 12 20  1  0
 21  8  1  1
 22 11  1  1
 21 22  1  0
 14 23  1  0
 15 24  1  0
 17 25  1  0
 26  2  1  1
 10 26  1  0
 18 26  1  0
 27  3  1  1
 14 27  1  0
 22 27  1  0
 21 28  1  0
 23 28  1  0
 26 28  1  0
 16 29  1  0
 24 29  1  0
 27 29  1  0
 28 30  1  1
 19 31  2  0
 23 32  1  1
 24 33  2  0
 25 34  2  0
 29 35  1  1
 15 39  1  0
 25 39  1  0
 20 40  1  0
 36 40  1  0
 37 40  2  0
 38 40  2  0
M  END
> <Source_Id>
39274

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dexamethasone metasulfobenzoate sodium (JAN)""

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O

> <MMDid>
42243

> <Molecular_Formula>
C29H33FO9S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.1829342

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  2  0
  3  5  1  0
  2  6  1  0
  4  7  2  0
  5  7  1  0
  4  8  1  0
  6  8  1  0
  3  9  1  0
 10 11  2  0
  6 12  2  0
 10 13  1  0
 12 13  1  0
  1 14  1  0
  7 14  1  0
  9 14  1  0
  8 15  2  0
 10 16  1  0
  9 20  1  0
 17 20  1  0
 18 20  2  0
 19 20  2  0
M  END
> <Source_Id>
39280

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carbazochrome sodium sulfonate (JP15/INN)""

> <Canonical_Smiles>
CN1C(CC2=C\C(=N\NC(=N)O)\C(=O)C=C12)S(=O)(=O)O

> <MMDid>
42244

> <Molecular_Formula>
C10H12N4O5S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
300.052842

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
  4 16  1  0
  6 16  1  0
 12 17  2  0
 13 17  1  0
 16 18  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
  7 20  1  0
  8 20  1  0
 14 20  1  0
 19 21  2  0
 15 22  1  0
 19 22  1  0
M  END
> <Source_Id>
39282

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Valethamate bromide (JAN)""

> <Canonical_Smiles>
CCC(C)C(C(=O)OCCN(C)(CC)CC)c1ccccc1

> <MMDid>
42245

> <Molecular_Formula>
C19H32NO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.243304

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  4  2  0
  1  7  1  0
  5  7  2  0
  2  8  1  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  3 11  1  0
  9 11  2  0
  4 12  1  0
 10 12  2  0
 13 14  2  0
  9 15  1  0
 13 15  1  0
 10 16  1  0
 14 16  1  0
 11 17  1  0
 13 17  1  0
 12 18  1  0
 14 18  1  0
 15 19  2  0
 16 20  2  0
  7 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  2  0
  8 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  END
> <Source_Id>
39291

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Indigocarmine (JP15)""

> <Canonical_Smiles>
OS(=O)(=O)c1ccc2N\C(=C/3\Nc4ccc(cc4C3=O)S(=O)(=O)O)\C(=O)c2c1

> <MMDid>
42246

> <Molecular_Formula>
C16H10N2O8S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.98786

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
  6 15  2  0
  7 15  1  0
  8 15  1  0
  4 16  2  0
  5 16  1  0
 13 17  1  0
 14 17  1  0
 12 18  2  0
 16 19  1  0
 17 21  2  0
 18 23  1  0
 19 24  1  0
 20 25  1  0
 20 26  1  0
 21 27  1  0
 22 28  1  0
 12 29  1  0
 22 29  2  0
 18 30  1  0
 22 30  1  0
 19 31  1  1
 23 31  2  0
 20 32  1  1
 24 32  2  0
  9 33  2  0
 10 33  1  0
 13 33  1  0
 21 34  1  0
 25 34  1  0
 26 34  1  0
 23 35  1  0
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 28 41  2  0
 14 45  1  0
 26 45  1  1
 11 46  1  0
 42 46  1  0
 43 46  2  0
 44 46  2  0
M  END
> <Source_Id>
39294

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefpimizole sodium (JAN/USAN)""

> <Canonical_Smiles>
OC(=O)C1=C(CN2=CC=C(CCS(=O)(=O)O)C=C2)CS[C@H]3[C@@H](N=C(O)[C@@H](N=C(O)c4cnc([nH]4)C(=O)O)c5ccccc5)C(=O)N13

> <MMDid>
42247

> <Molecular_Formula>
C28H27N6O10S2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
671.123011

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 20 21  1  0
 17 22  2  0
 18 22  1  0
  2 23  1  0
  3 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 22 24  1  0
M  END
> <Source_Id>
39299

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Domiphen bromide (JAN/USAN/INN)""

> <Canonical_Smiles>
CCCCCCCCCCCCN(C)(C)CCOc1ccccc1

> <MMDid>
42248

> <Molecular_Formula>
C22H40NO

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.310989

$$$$

  SciTegic01210911002D

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 11 14  1  1
 12 15  2  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
M  END
> <Source_Id>
39301

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium L-aspartate hydrate (JAN)""

> <Canonical_Smiles>
N[C@H](CC(=O)O)C(=O)O.N[C@H](CC(=O)O)C(=O)O

> <MMDid>
42249

> <Molecular_Formula>
C8H14N2O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.075018

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  2  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 21 25  1  0
 22 25  1  0
M  END
> <Source_Id>
39302

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Diphenylpiperidinomethyldioxolan iodide (JAN)""

> <Canonical_Smiles>
CN1(CC2COC(O2)(c3ccccc3)c4ccccc4)CCCCC1

> <MMDid>
42250

> <Molecular_Formula>
C22H28NO2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
338.212004

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  1  0
  3 12  2  0
 11 12  1  0
  7 13  1  0
 11 13  1  0
 14  4  1  1
 15  5  1  1
 14 15  1  0
 16  8  1  1
 14 16  1  0
  6 17  1  0
 18  1  1  1
  9 18  1  0
 12 18  1  0
 16 18  1  0
 19  2  1  1
 10 19  1  0
 15 19  1  0
 17 19  1  0
 17 20  2  0
 13 24  1  1
 21 25  1  0
 22 25  2  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
39306

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium prasterone sulfate (JP15)""

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](CC[C@]34C)OS(=O)(=O)O)[C@H]1CCC2=O

> <MMDid>
42251

> <Molecular_Formula>
C19H28O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.165746

$$$$

  SciTegic01210911002D

 20 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  2  0
  5  7  1  0
  4  8  1  0
  6  9  2  0
  6 10  1  0
 11 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 15 17  1  0
 14 18  1  0
 16 19  2  0
 16 20  1  0
M  END
> <Source_Id>
39309

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ferrotrenine (JAN/INN)""

> <Canonical_Smiles>
C\C=N\C(C(C)O)C(=O)O.C\C=N\C(C(C)O)C(=O)O

> <MMDid>
42252

> <Molecular_Formula>
C12H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.147788

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
M  END
> <Source_Id>
39311

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium glucuronate hydrate (JAN)""

> <Canonical_Smiles>
O[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O

> <MMDid>
42253

> <Molecular_Formula>
C6H10O7

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.042655

$$$$

  SciTegic01210911002D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  END
> <Source_Id>
39314

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bismuth subnitrate (JP15/USP)""

> <Canonical_Smiles>
ON(O)O.ON(=O)=O.ON(=O)=O

> <MMDid>
42254

> <Molecular_Formula>
H5N3O9

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
191.002582

$$$$

  SciTegic01210911002D

 29 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  1  0
  4  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
  1 17  1  0
 12 17  2  0
  2 18  1  0
 13 18  2  0
  3 19  1  0
  4 19  1  0
  9 19  1  0
  5 20  1  0
  7 20  1  0
 10 20  1  0
  6 21  1  0
  8 21  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  2  0
 14 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 16 29  1  0
M  END
> <Source_Id>
39315

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadodiamide hydrate (JAN)""

> <Canonical_Smiles>
CN=C(O)CN(CCN(CCN(CC(=O)O)CC(=NC)O)CC(=O)O)CC(=O)O

> <MMDid>
42255

> <Molecular_Formula>
C16H29N5O8

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
419.201615

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 17 12  1  1
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  END
> <Source_Id>
39317

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hyoscyamine methylbromide (JAN)""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3

> <MMDid>
42256

> <Molecular_Formula>
C18H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.191269

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
  4 11  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  1
 14 19  2  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 15 22  2  0
 17 23  2  0
 17 24  1  0
 10 25  1  0
 11 25  1  0
 16 26  1  1
 18 26  1  0
M  END
> <Source_Id>
39318

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Propicillin potassium (JAN)""

> <Canonical_Smiles>
CCC(Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O

> <MMDid>
42257

> <Molecular_Formula>
C18H22N2O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.124944

$$$$

  SciTegic01210911002D

 65 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  5  2  1  1
  3  6  1  0
  5  7  1  0
  6  8  2  0
  4  9  2  0
  5  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  7 13  1  0
 15 16  1  0
 14 17  1  0
 18 15  1  1
 16 19  1  0
 18 20  1  0
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 17 22  2  0
 18 22  1  0
 17 23  1  0
 19 24  1  0
 20 25  2  0
 20 26  1  0
 28 29  1  0
 27 30  1  0
 31 28  1  1
 29 32  1  0
 31 33  1  0
 32 34  2  0
 30 35  2  0
 31 35  1  0
 30 36  1  0
 32 37  1  0
 33 38  2  0
 33 39  1  0
 41 42  1  0
 40 43  1  0
 44 41  1  1
 42 45  1  0
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 58 60  2  0
 56 61  2  0
 57 61  1  0
 56 62  1  0
 58 63  1  0
 59 64  2  0
 59 65  1  0
M  END
> <Source_Id>
39320

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aceglutamide aluminum (JP15/USAN)""

> <Canonical_Smiles>
CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)O)C(=O)O)O.CC(=N[C@H](CCC(=N)O)C(=O)O)O

> <MMDid>
42258

> <Molecular_Formula>
C35H60N10O20

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
10

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
940.39854

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  3  9  1  0
  9  7  1  1
  8 10  1  0
  7 12  2  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  0
 17 18  2  0
  8 19  1  0
 17 19  1  0
 11 20  1  1
 13 20  2  0
 10 21  2  0
 12 22  1  0
 14 22  1  0
 15 22  1  0
 13 23  1  0
 14 24  2  0
 16 25  2  0
 16 26  1  0
  1 27  1  0
 21 27  1  0
  4 28  1  0
  9 28  1  0
  5 29  1  0
 15 29  1  1
  6 30  1  0
 17 30  1  0
M  END
> <Source_Id>
39324

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefovecin sodium (JAN/USAN)""

> <Canonical_Smiles>
CO\N=C(/C(=N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3)O)\C4=CSC(=N)N4

> <MMDid>
42259

> <Molecular_Formula>
C17H19N5O6S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
453.077677

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  8  9  1  0
  7 10  2  0
  7 12  1  0
 11 12  2  0
  8 13  2  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
 10 15  1  0
 14 16  1  0
 15 16  2  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
 13 17  1  0
  4 18  1  0
  5 18  1  0
  6 18  1  0
 15 18  1  0
 16 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
39330

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dibunate sodium (JAN)""

> <Canonical_Smiles>
CC(C)(C)c1ccc2c(c(ccc2c1)C(C)(C)C)S(=O)(=O)O

> <MMDid>
42260

> <Molecular_Formula>
C18H24O3S

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
320.144616

$$$$

  SciTegic01210911002D

 53 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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  9 14  1  0
  1 15  1  0
  2 15  1  0
  5 15  1  0
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  6 16  1  0
  7 16  1  0
  4 17  1  0
  8 17  1  0
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 47 53  1  1
M  END
> <Source_Id>
39334

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadopentetate dimeglumine (JAN/USP)""

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

> <MMDid>
42261

> <Molecular_Formula>
C28H57N5O20

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

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0

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0

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0

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0

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0

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0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.359695

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  5 11  2  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
  8 12  1  0
 10 12  1  0
  3 13  1  0
  9 13  1  0
  4 14  1  0
 13 14  1  0
 10 15  1  0
 14 16  2  0
 15 17  2  0
 15 18  1  0
M  END
> <Source_Id>
39335

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Loxoprofen sodium hydrate (JP15)""

> <Canonical_Smiles>
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1

> <MMDid>
42262

> <Molecular_Formula>
C15H18O3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
246.125595

$$$$

  SciTegic01210911002D

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
M  END
> <Source_Id>
39337

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Chlorinated lime (JP15)""

> <Canonical_Smiles>
OCl.OCl

> <MMDid>
42263

> <Molecular_Formula>
Cl2H2O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
103.94318542

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  1 10  1  0
  7 11  2  0
  8 11  1  0
 10 12  2  0
 12 13  1  0
  2 14  1  0
  9 14  1  0
 12 14  1  0
  3 15  1  0
 10 15  1  0
 11 16  1  0
 13 16  1  0
 15 16  1  0
 13 17  2  0
  9 21  1  0
 18 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
39342

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sulpyrine (JP15)""

> <Canonical_Smiles>
CN(CS(=O)(=O)O)C1=C(C)N(C)N(C1=O)c2ccccc2

> <MMDid>
42264

> <Molecular_Formula>
C13H17N3O4S

> <H_Count>
17

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.093978

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  1
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  1  0
 10 14  2  0
M  END
> <Source_Id>
39345

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oxaliplatin (JAN/USAN/INN)""

> <Canonical_Smiles>
N[C@H]1CCCC[C@@H]1N.OC(=O)C(=O)O

> <MMDid>
42265

> <Molecular_Formula>
C8H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.111008

$$$$

  SciTegic01210911002D

 20 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  8  1  0
  7  8  2  0
  3  9  2  0
  6 10  1  0
  4 11  2  0
  9 11  1  0
  7 12  1  0
 10 12  2  0
  9 13  1  0
 10 14  1  0
  8 15  1  0
 11 16  1  0
 12 16  1  0
 13 17  2  0
 13 18  1  0
 14 19  2  0
 14 20  1  0
M  END
> <Source_Id>
39350

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Lobenzarit disodium (JAN)""

> <Canonical_Smiles>
OC(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)O

> <MMDid>
42266

> <Molecular_Formula>
C14H10ClNO4

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.02983671

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 19  2  0
 12 19  1  0
 13 20  1  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
 19 22  1  0
 20 22  1  0
  1 23  1  0
 15 23  1  0
 16 23  1  0
 17 23  1  0
 18 24  1  0
 22 24  1  0
 21 25  1  0
 22 25  1  0
M  END
> <Source_Id>
39351

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oxapium iodide (JP15/INN)""

> <Canonical_Smiles>
CN1(CC2COC(O2)(C3CCCCC3)c4ccccc4)CCCCC1

> <MMDid>
42267

> <Molecular_Formula>
C22H34NO2

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.258954

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  5  1  1  1
  3  6  1  0
  5  7  1  0
  6  9  1  1
  8  9  2  0
  7 10  1  1
  7 11  1  0
  8 12  1  0
  8 13  1  0
 10 13  1  0
 11 13  1  0
  5 14  1  0
 10 15  2  0
 12 16  2  0
 12 17  1  0
  4 18  1  0
  6 18  1  0
  9 19  1  0
 11 19  1  1
 21 22  1  0
 21 23  1  0
 24 20  1  1
 22 25  1  0
 24 26  1  0
 25 28  1  1
 27 28  2  0
 26 29  1  1
 26 30  1  0
 27 31  1  0
 27 32  1  0
 29 32  1  0
 30 32  1  0
 24 33  1  0
 29 34  2  0
 31 35  2  0
 31 36  1  0
 23 37  1  0
 25 37  1  0
 28 38  1  0
 30 38  1  1
M  END
> <Source_Id>
39355

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Faropenem sodium (JP15)""

> <Canonical_Smiles>
C[C@H](O)[C@H]1[C@@H]2SC(=C(N2C1=O)C(=O)O)[C@@H]3CCCO3.C[C@H](O)[C@H]4[C@@H]5SC(=C(N5C4=O)C(=O)O)[C@@H]6CCCO6

> <MMDid>
42268

> <Molecular_Formula>
C24H30N2O10S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.13419

$$$$

  SciTegic01210911002D

 91 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  2  1  1
  6  3  1  1
  7  4  1  1
  5 11  1  0
  8 12  1  0
 11 12  1  0
  9 13  1  0
 14 15  1  0
  6 17  1  0
 13 17  1  0
  7 18  1  0
 10 19  1  0
 18 19  1  0
 14 20  1  0
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 16 22  1  0
 20 23  1  0
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 24 26  1  1
  9 27  1  0
  8 28  1  0
 10 29  1  0
 15 30  1  0
 22 31  1  0
  8 32  1  1
  9 33  1  1
 10 34  1  1
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 26 44  1  0
  1 69  1  0
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  2 70  1  0
  3 71  1  0
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 31 76  1  1
 18 77  1  1
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 20 78  1  1
 28 78  1  1
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 32 84  1  0
 45 84  1  0
 46 84  2  0
 47 84  2  0
 33 85  1  0
 48 85  1  0
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 34 86  1  0
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 70 87  1  0
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 71 88  1  0
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 72 89  1  0
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 82 90  1  0
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 68 91  2  0
 83 91  1  0
M  END
> <Source_Id>
39356

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fondaparinux sodium (JAN/USAN/INN)""

> <Canonical_Smiles>
CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](COS(=O)(=O)O)[C@H](O[C@H]4O[C@H]([C@H](O[C@@H]5O[C@@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]5NS(=O)(=O)O)[C@@H](O)[C@@H]4O)C(=O)
O)[C@@H](OS(=O)(=O)O)[C@@H]3NS(=O)(=O)O)[C@@H](O)[C@@H]2OS(=O)(=O)O)C(=O)O)[C@@H](O)[C@@H]1NS(=O)(=O)O

> <MMDid>
42269

> <Molecular_Formula>
C31H53N3O49S8

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1506.95135

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  5  1  0
  2  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  6 14  2  0
  7 14  1  0
 10 14  1  0
 15  8  1  1
 12 15  1  0
 16  9  1  1
 13 16  1  0
 15 16  1  0
 17 10  1  1
 11 17  1  0
 11 18  1  0
 17 19  1  0
 12 20  1  0
 13 20  1  0
 18 20  1  0
 18 21  2  0
 19 22  2  0
 19 23  1  0
 24 25  2  0
 24 26  1  0
 27 28  1  0
 25 29  1  0
 26 30  2  0
 27 31  1  0
 28 32  1  0
 29 37  2  0
 30 37  1  0
 33 37  1  0
 38 31  1  1
 35 38  1  0
 39 32  1  1
 36 39  1  0
 38 39  1  0
 40 33  1  1
 34 40  1  0
 34 41  1  0
 40 42  1  0
 35 43  1  0
 36 43  1  0
 41 43  1  0
 41 44  2  0
 42 45  2  0
 42 46  1  0
M  END
> <Source_Id>
39360

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mitiglinide calcium hydrate (JAN)""

> <Canonical_Smiles>
OC(=O)[C@@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc3ccccc3.OC(=O)[C@@H](CC(=O)N4C[C@H]5CCCC[C@H]5C4)Cc6ccccc6

> <MMDid>
42270

> <Molecular_Formula>
C38H50N2O6

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
630.366888

$$$$

  SciTegic01210911002D

 62 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8 10  2  0
 11 12  2  0
  7 15  2  0
  8 15  1  0
  5 16  1  0
  6 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
  3 20  2  0
 12 21  1  0
  4 22  2  0
 20 22  1  0
 14 23  1  0
 15 24  1  0
 20 24  1  0
 21 24  2  0
 16 25  1  0
 21 25  1  0
 17 26  1  0
 22 27  1  0
 25 27  2  0
 18 28  1  1
 19 29  1  1
 23 30  2  0
 23 31  1  0
 32 33  2  0
 32 34  1  0
 33 35  1  0
 36 37  1  0
 38 40  1  0
 39 41  2  0
 42 43  2  0
 38 46  2  0
 39 46  1  0
 36 47  1  0
 37 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 34 51  2  0
 43 52  1  0
 35 53  2  0
 51 53  1  0
 45 54  1  0
 46 55  1  0
 51 55  1  0
 52 55  2  0
 47 56  1  0
 52 56  1  0
 48 57  1  0
 53 58  1  0
 56 58  2  0
 49 59  1  1
 50 60  1  1
 54 61  2  0
 54 62  1  0
M  END
> <Source_Id>
39365

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pitavastatin calcium (JAN)""

> <Canonical_Smiles>
O[C@@H](C[C@@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O.O[C@@H](C[C@@H](O)\C=C\c5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8)CC(=O)O

> <MMDid>
42271

> <Molecular_Formula>
C50H48F2N2O8

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
2

> <O_Count>
8

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
842.3378744

$$$$

  SciTegic01210911002D

 22 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0  1  0  0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  6  1  0
  4  7  1  0
  5  8  1  0
  9 10  1  0
  3 11  1  0
  4 12  2  0
  5 13  2  0
  9 15  1  0
 14 15  1  0
 16  6  1  1
 10 16  1  0
  7 17  2  0
  8 18  2  0
 15 19  2  0
 17 19  1  0
 18 19  1  0
 20  1  1  1
 11 20  1  0
 14 20  1  0
 16 20  1  0
 12 21  1  0
 17 21  1  0
 13 22  1  0
 18 22  1  0
M  END
> <Source_Id>
39368

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tiquizium bromide (JAN/INN)""

> <Canonical_Smiles>
C[N@@H]12CCCC[C@H]1CCC(=C(c3cccs3)c4cccs4)C2

> <MMDid>
42272

> <Molecular_Formula>
C19H24NS2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
330.135016

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  9 10  2  0
  8 11  2  0
  9 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  5 17  1  0
 11 17  1  0
  4 18  1  0
  5 19  2  0
 12 20  2  0
 12 21  1  0
M  END
> <Source_Id>
39372

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium metrizoate (JAN/INN)""

> <Canonical_Smiles>
CN(C(=O)C)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I

> <MMDid>
42273

> <Molecular_Formula>
C12H11I3N2O4

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.785287

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  8  1  0
  6  8  1  0
  6  9  1  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  5 12  1  0
  9 13  2  0
 11 14  2  0
 13 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
 13 18  1  0
 12 19  2  0
 14 19  1  0
 12 20  1  0
 15 21  2  0
 15 22  1  0
M  END
> <Source_Id>
39373

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium tyropanoate (JAN/INN)""

> <Canonical_Smiles>
CCCC(=Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I)O

> <MMDid>
42274

> <Molecular_Formula>
C15H18I3NO3

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
3

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
640.842073

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  1  0
 10 12  1  0
 13 16  1  0
 14 16  1  0
  8 17  1  0
  9 18  2  0
 16 18  1  1
 15 19  2  0
 19 20  1  0
 20 21  2  0
  1 22  1  0
 15 22  1  0
 21 22  1  0
 10 23  1  0
 13 23  1  0
 14 23  1  0
  9 24  1  0
 11 25  2  0
 11 26  1  0
 12 27  2  0
 12 28  1  0
 13 29  2  0
  2 30  1  0
 16 30  1  0
  5 31  1  0
  6 31  1  0
  3 32  1  0
 14 32  1  1
  4 33  1  0
 15 33  1  0
M  END
> <Source_Id>
39378

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefminox sodium (JP15)""

> <Canonical_Smiles>
CO[C@]1(N=C(O)CSCC(N)C(=O)O)[C@@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C

> <MMDid>
42275

> <Molecular_Formula>
C16H21N7O7S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
7

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.066461

$$$$

  SciTegic01210911002D

 31 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 22  1  0
  1 23  1  0
  2 23  1  0
  7 23  1  0
  8 23  1  0
  9 24  1  0
 11 24  1  0
 12 24  1  0
 13 24  1  0
 10 25  1  0
 14 25  1  0
 15 25  1  0
 16 25  1  0
 17 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 21 30  1  0
 22 31  1  0
M  END
> <Source_Id>
39379

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Polidronium chloride (JAN/INN)""

> <Canonical_Smiles>
CN(C)(C\C=C\CN(CCO)(CCO)CCO)C\C=C\CN(CCO)(CCO)CCO

> <MMDid>
42276

> <Molecular_Formula>
C22H48N3O6

> <H_Count>
48

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
3

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.354312

$$$$

  SciTegic01210911002D

 66 68  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  1  0
  6  8  2  0
  9 10  2  0
  1 13  1  0
  2 13  1  0
  5 14  2  0
  6 14  1  0
  7 15  2  0
  8 15  1  0
  9 16  1  0
 11 16  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 12 19  1  0
 13 20  1  0
 18 20  2  0
 14 21  1  0
 18 21  1  0
 15 23  1  0
 20 24  1  0
 22 24  2  0
 21 25  2  0
 22 25  1  0
  3 26  1  0
 22 26  1  0
 16 27  1  1
 17 28  1  1
 19 29  2  0
 19 30  1  0
  4 33  1  0
 26 33  1  0
 31 33  2  0
 32 33  2  0
 38 40  1  0
 39 41  2  0
 42 43  2  0
 34 46  1  0
 35 46  1  0
 38 47  2  0
 39 47  1  0
 40 48  2  0
 41 48  1  0
 42 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 43 51  1  0
 45 52  1  0
 46 53  1  0
 51 53  2  0
 47 54  1  0
 51 54  1  0
 48 56  1  0
 53 57  1  0
 55 57  2  0
 54 58  2  0
 55 58  1  0
 36 59  1  0
 55 59  1  0
 49 60  1  1
 50 61  1  1
 52 62  2  0
 52 63  1  0
 37 66  1  0
 59 66  1  0
 64 66  2  0
 65 66  2  0
M  END
> <Source_Id>
39380

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rosuvastatin calcium (JAN/USAN)""

> <Canonical_Smiles>
CC(C)c1nc(nc(c1\C=C\[C@H](O)C[C@H](O)CC(=O)O)c2ccc(F)cc2)N(C)S(=O)(=O)C.CC(C)c3nc(nc(c3\C=C\[C@H](O)C[C@H](O)CC(=O)O)c4ccc(F)cc4)N(C)S(=O)(=O)C

> <MMDid>
42277

> <Molecular_Formula>
C44H56F2N6O12S2

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
6

> <O_Count>
12

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
962.3365724

$$$$

  SciTegic01210911002D

 61 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 22  1  1  1
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 23  2  1  1
 18 23  1  0
 24  3  1  1
 25  4  1  1
  5 26  1  0
 27  6  1  1
 20 28  1  0
 24 28  1  0
 12 29  1  0
 27 29  1  0
 30 19  1  1
 19 31  1  0
 32 14  1  1
 21 33  1  0
 13 34  1  0
 26 35  1  0
 22 36  1  0
 30 36  1  0
 24 37  1  0
 25 37  1  0
 25 38  1  0
 35 39  1  0
 38 39  1  0
 31 40  1  0
 41  7  1  1
 16 41  1  0
 32 41  1  0
 42  8  1  1
 15 42  1  0
 40 42  1  0
 43  9  1  1
 23 43  1  0
 44 17  1  1
 20 44  1  0
 21 45  1  0
 26 45  1  0
 28 46  1  1
 33 47  2  0
 33 48  1  0
 35 49  1  1
 43 50  1  0
 45 51  1  1
 10 52  1  0
 29 52  1  1
 11 53  1  0
 39 53  1  1
 27 54  1  0
 34 54  1  0
 31 55  1  1
 34 55  1  1
 30 56  1  0
 40 56  1  1
 32 57  1  0
 42 57  1  0
 36 58  1  1
 43 58  1  0
 37 59  1  1
 44 59  1  0
 38 60  1  0
 45 60  1  0
 41 61  1  0
 44 61  1  0
M  END
> <Source_Id>
39382

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Semduramicin sodium (JAN/USAN)""

> <Canonical_Smiles>
CO[C@@H]1CC[C@@H](O[C@@H]2C[C@H](O[C@@H]2[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@H](C)C6O[C@](O)(CC(=O)O)C(C)[C@@H](O)[C@@H]6OC)O4)[C@@H]7O[C@](C)(O)[C@@H](C)C[C@H]7C)O[C@H]1
C

> <MMDid>
42278

> <Molecular_Formula>
C45H76O16

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.51334

$$$$

  SciTegic01210911002D

 44 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
 11 16  1  0
 14 16  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
 18 22  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 28 31  1  0
 29 32  1  0
 30 33  1  0
 31 34  1  0
 32 35  1  0
 36 37  1  0
 33 38  1  0
 36 38  1  0
 34 39  1  0
 37 39  1  0
 35 40  1  0
 38 41  1  0
 39 42  1  0
 40 43  2  0
 40 44  1  0
M  END
> <Source_Id>
39385

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium diiodostearate (JAN)""

> <Canonical_Smiles>
CCCCCCC(I)CCC(I)CCCCCCCC(=O)O.CCCCCCC(I)CCC(I)CCCCCCCC(=O)O

> <MMDid>
42279

> <Molecular_Formula>
C36H68I4O4

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
4

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.129632

$$$$

  SciTegic01210911002D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <Source_Id>
39386

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium linoleate (JAN)""

> <Canonical_Smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O.CCCCC\C=C/C\C=C/CCCCCCCC(=O)O

> <MMDid>
42280

> <Molecular_Formula>
C36H64O4

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
560.48046

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  1  0
  3  7  2  0
  4  8  2  0
  9 11  1  0
 10 11  1  0
 12  9  1  1
 13 10  1  1
  5 14  2  0
  6 15  2  0
 12 16  1  0
 13 17  1  0
 16 17  1  0
 14 19  1  0
 15 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
 12 20  1  0
 13 20  1  0
 18 21  2  0
 19 22  1  0
 11 23  1  0
 18 23  1  0
 16 24  1  0
 17 24  1  0
  7 25  1  0
 14 25  1  0
  8 26  1  0
 15 26  1  0
M  END
> <Source_Id>
39387

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tiotropium bromide hydrate (JAN)""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)C(O)(c4cccs4)c5cccs5

> <MMDid>
42281

> <Molecular_Formula>
C19H22NO4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.099026

$$$$

  SciTegic01210911002D

 53 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  8  9  2  0
  7 10  2  0
  8 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  3 15  2  0
  9 15  1  0
  4 16  2  0
 10 16  1  0
  3 17  1  0
  4 18  1  0
 11 19  2  0
 11 20  1  0
 21 23  1  0
 22 24  1  0
 25 26  2  0
 25 27  1  0
 26 29  1  0
 28 29  2  0
 27 30  2  0
 28 30  1  0
 25 31  1  0
 26 32  1  0
 27 33  1  0
 28 34  1  0
 23 35  2  0
 29 35  1  0
 24 36  2  0
 30 36  1  0
 23 37  1  0
 24 38  1  0
 31 39  2  0
 31 40  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 45 47  1  0
 46 47  1  0
 41 48  1  0
 42 48  1  0
 43 49  1  0
 44 50  1  1
 45 51  1  1
 46 52  1  1
 47 53  1  1
M  END
> <Source_Id>
39391

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meglumine sodium amidotrizoate injection (JP15)""

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O.CC(=Nc2c(I)c(N=C(C)O)c(I)c(C(=O)O)c2I)O

> <MMDid>
42282

> <Molecular_Formula>
C29H35I6N5O13

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
29

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1422.649948

$$$$

  SciTegic01210911002D

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  3 14  1  0
 13 14  2  0
  5 15  1  0
 13 15  1  0
 16  4  1  1
 17  6  1  1
 16 17  1  0
 18  7  1  1
 16 18  1  0
  8 19  1  0
 20  1  1  1
  9 20  1  0
 14 20  1  0
 17 20  1  0
 21  2  1  1
 10 21  1  0
 18 21  1  0
 11 22  1  0
 12 22  1  0
 21 22  1  0
 15 23  2  0
 19 24  2  0
 19 25  1  0
 22 26  1  1
M  END
> <Source_Id>
39392

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Potassium canrenoate (JP15)""

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1C=C[C@H]3[C@H]2CC[C@@]4(C)[C@@H]3CC[C@@]4(O)CCC(=O)O

> <MMDid>
42283

> <Molecular_Formula>
C22H30O4

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.21441

$$$$

  SciTegic01210911002D

 24 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  7 12  2  0
  8 12  1  0
  9 13  1  0
 10 13  1  0
 14 11  1  1
 12 14  1  0
 15  9  1  1
 16 10  1  1
 15 17  1  0
 16 18  1  0
 17 18  1  0
 14 19  1  0
  2 20  1  0
  3 20  1  0
 15 20  1  0
 16 20  1  0
 11 21  1  0
 19 22  2  0
 13 23  1  0
 19 23  1  0
 17 24  1  0
 18 24  1  0
M  END
> <Source_Id>
39393

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oxitropium bromide (JAN/INN)""

> <Canonical_Smiles>
CCN1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)[C@@H](CO)c4ccccc4

> <MMDid>
42284

> <Molecular_Formula>
C19H26NO4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.186184

$$$$

  SciTegic01210911002D

 48 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1 10  1  0
  8 10  1  0
  2 11  1  0
  5 12  1  0
  7 12  2  0
  6 13  1  0
  7 14  1  0
 13 14  2  0
  9 15  1  0
 11 15  2  0
 10 16  2  0
 11 16  1  0
  8 18  2  0
 15 18  1  0
 13 19  1  0
 17 19  2  0
 14 20  1  0
 17 20  1  0
  3 22  1  0
 12 22  1  0
  4 23  1  0
 16 23  1  0
  9 24  1  0
 17 24  1  0
 21 24  2  0
 29 30  2  0
 25 34  1  0
 32 34  1  0
 26 35  1  0
 29 36  1  0
 31 36  2  0
 30 37  1  0
 31 38  1  0
 37 38  2  0
 33 39  1  0
 35 39  2  0
 34 40  2  0
 35 40  1  0
 32 42  2  0
 39 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 41 44  1  0
 27 46  1  0
 36 46  1  0
 28 47  1  0
 40 47  1  0
 33 48  1  0
 41 48  1  0
 45 48  2  0
M  END
> <Source_Id>
39401

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Esomeprazole magnesium hydrate (JAN)""

> <Canonical_Smiles>
COc1ccc2nc([nH]c2c1)S(=O)Cc3ncc(C)c(OC)c3C.COc4ccc5nc([nH]c5c4)S(=O)Cc6ncc(C)c(OC)c6C

> <MMDid>
42285

> <Molecular_Formula>
C34H38N6O6S2

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
6

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
690.229426

$$$$

  SciTegic01210911002D

 52 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  1  0
  9 10  1  0
  3 16  1  0
  4 17  1  0
 18  5  1  1
  6 19  1  0
  7 20  1  0
 16 20  2  0
  8 21  1  0
 17 21  2  0
 22  9  1  1
 18 22  1  0
 11 23  1  0
 12 24  2  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 12 26  1  0
 18 26  1  0
 14 27  1  0
 19 27  2  0
 13 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 30 15  1  1
 11 31  1  0
 10 32  1  0
 15 33  1  0
 19 34  1  0
 22 35  1  0
 23 35  2  0
 23 36  1  0
 34 36  2  0
 30 37  1  0
 34 38  1  0
 24 39  1  0
 28 39  1  0
 25 40  2  0
 29 40  1  0
 30 41  1  0
 31 41  2  0
 26 42  2  0
 35 42  1  0
 27 43  1  0
 36 43  1  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 33 47  2  0
 33 48  1  0
 37 49  2  0
 37 50  1  0
 38 51  2  0
 38 52  1  0
M  END
> <Source_Id>
39402

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Talaporfin sodium (JAN/USAN)""

> <Canonical_Smiles>
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)O)[C@H]4C)c(CC(=N[C@H](CC(=O)O)C(=O)O)O)c5[nH]c(cc1n2)c(C)c5C(=O)O)C(=C3C=C)C

> <MMDid>
42286

> <Molecular_Formula>
C38H41N5O9

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
711.29043

$$$$

  SciTegic01210911002D

 27 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 17  1  0
 18 19  1  0
 12 20  2  0
 13 20  1  0
 14 21  2  0
 15 21  1  0
 20 23  1  0
 21 23  1  0
 22 23  1  0
  2 24  1  0
 16 24  1  0
 17 24  1  0
 18 24  1  0
 22 25  2  0
 23 26  1  0
 19 27  1  0
 22 27  1  0
M  END
> <Source_Id>
39403

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pipethanate ethobromide (JAN)""

> <Canonical_Smiles>
CCN1(CCOC(=O)C(O)(c2ccccc2)c3ccccc3)CCCCC1

> <MMDid>
42287

> <Molecular_Formula>
C23H30NO3

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.222569

$$$$

  SciTegic01210911002D

 15 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  6  7  1  0
  3  8  2  0
  4  8  1  0
  5  9  1  0
  7 10  1  0
  9 10  1  0
  7 11  2  0
  5 15  1  0
 12 15  1  0
 13 15  2  0
 14 15  2  0
M  END
> <Source_Id>
39408

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Isoniazid sodium methanesulfonate hydrate (JAN)""

> <Canonical_Smiles>
OS(=O)(=O)CNNC(=O)c1ccncc1

> <MMDid>
42288

> <Molecular_Formula>
C7H9N3O4S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
3

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
231.031378

$$$$

  SciTegic01210911002D

 56 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 13 23  2  0
 14 24  2  0
  9 27  2  0
 10 27  1  0
 11 28  2  0
 12 28  1  0
 13 29  1  0
 25 29  2  0
 14 30  1  0
 26 30  2  0
 29 30  1  0
 15 31  2  0
 16 31  1  0
 17 32  2  0
 18 32  1  0
 19 33  2  0
 20 33  1  0
 21 34  2  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 35 37  2  0
 26 38  1  0
 36 38  2  0
 27 39  1  0
 28 40  1  0
 39 41  2  0
 40 42  2  0
 39 43  1  0
 40 44  1  0
 31 45  1  0
 41 45  1  0
 32 46  1  0
 42 46  1  0
 35 47  1  0
 43 47  2  0
 45 47  1  0
 36 48  1  0
 44 48  2  0
 46 48  1  0
 33 49  1  0
 34 50  1  0
 49 51  2  0
 49 52  2  0
 50 53  2  0
 50 54  2  0
  1 55  1  0
 37 55  1  0
  2 56  1  0
 38 56  1  0
M  END
> <Source_Id>
39409

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Nitroblue tetrazolium chloride (JAN)""

> <Canonical_Smiles>
COc1cc(ccc1N2=NC(=NN2c3ccc(cc3)N(=O)=O)c4ccccc4)c5ccc(c(OC)c5)N6=NC(=NN6c7ccc(cc7)N(=O)=O)c8ccccc8

> <MMDid>
42289

> <Molecular_Formula>
C40H30N10O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
10

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
746.23498

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  8  1  0
  7  9  2  0
  4 12  2  0
  5 12  1  0
  6 13  2  0
  7 13  1  0
 10 14  1  0
 11 14  1  0
 14 16  2  0
 17 12  1  1
 13 18  1  0
 17 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  1  0
 18 23  2  0
 15 24  1  1
 19 24  2  0
  8 25  2  0
  9 25  1  0
 10 25  1  0
 16 26  1  0
 20 26  1  0
 21 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  2  0
 22 30  2  0
 22 31  1  0
 11 35  1  0
 21 35  1  1
 17 36  1  0
 32 36  2  0
 33 36  1  0
 34 36  2  0
M  END
> <Source_Id>
39411

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefsulodin sodium (JP15/USAN)""

> <Canonical_Smiles>
OC(=N)C1=CC=N(CC2=C(N3[C@@H](SC2)[C@@H](N=C(O)[C@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)C=C1

> <MMDid>
42290

> <Molecular_Formula>
C22H21N4O8S2

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
533.080083

$$$$

  SciTegic01210911002D

 39 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  1  1
  6 12  2  0
  6 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
 16 22  1  1
 17 23  1  1
 18 24  1  1
 19 25  2  0
 19 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 28 34  1  1
 29 35  1  1
 30 36  1  1
 31 37  1  1
 32 38  2  0
 32 39  1  0
M  END
> <Source_Id>
39413

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ferric gluconate (JAN)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
42291

> <Molecular_Formula>
C18H36O21

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
588.174915

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
 10 12  1  0
  3 13  2  0
  4 14  2  0
 13 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  2  0
 10 18  2  0
 16 18  1  0
 13 19  1  0
 15 19  1  0
 16 19  2  0
 14 20  1  0
 11 21  1  0
 12 22  2  0
 20 23  2  0
 20 24  1  0
 17 25  1  0
 18 25  1  0
M  END
> <Source_Id>
39418

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fluorescein sodium (JP15/USP)""

> <Canonical_Smiles>
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24

> <MMDid>
42292

> <Molecular_Formula>
C20H12O5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.068475

$$$$

  SciTegic01210911002D

 55 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  6  8  2  0
  7  8  1  0
  6  9  1  0
  7 10  2  0
  9 11  2  0
 10 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  3 16  1  0
  4 16  2  0
  5 17  2  0
 11 17  1  0
  4 18  1  0
  5 19  1  0
 12 20  2  0
 12 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 27 29  2  0
 28 29  1  0
 27 30  1  0
 28 31  2  0
 30 32  2  0
 31 32  1  0
 28 33  1  0
 29 34  1  0
 30 35  1  0
 31 36  1  0
 24 37  1  0
 25 37  2  0
 26 38  2  0
 32 38  1  0
 25 39  1  0
 26 40  1  0
 33 41  2  0
 33 42  1  0
 44 46  1  0
 45 47  1  0
 46 48  1  0
 47 49  1  0
 48 49  1  0
 43 50  1  0
 44 50  1  0
 45 51  1  0
 46 52  1  1
 47 53  1  1
 48 54  1  1
 49 55  1  1
M  END
> <Source_Id>
39420

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meglumine sodium iodamide injection (JP15)""

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CC(=NCc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I)O.CC(=NCc2c(I)c(N=C(C)O)c(I)c(C(=O)O)c2I)O

> <MMDid>
42293

> <Molecular_Formula>
C31H39I6N5O13

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1450.681248

$$$$

  SciTegic01210911002D

 39 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
  9 17  1  1
 10 18  1  1
 12 18  2  0
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 24  1  1
 16 24  1  0
 27 28  1  0
 29 27  1  1
 30 31  1  1
 25 32  1  0
 26 32  1  0
 30 32  1  0
 28 33  1  0
 29 33  1  0
 30 33  1  0
 28 34  2  0
 31 35  2  0
 31 36  1  0
 29 39  1  0
 32 39  1  0
 37 39  2  0
 38 39  2  0
M  END
> <Source_Id>
39425

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ampicillin sodium - sulbactam sodium mixt""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O.CC4(C)[C@H](N5[C@H](CC5=O)S4(=O)=O)C(=O)O

> <MMDid>
42294

> <Molecular_Formula>
C24H30N4O9S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
582.145423

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 12  2  0
  7 12  1  0
 13  8  1  1
 10 13  1  0
 14  9  1  1
 11 14  1  0
 10 15  1  0
 11 15  1  0
 12 16  1  0
 16 17  1  0
  1 18  1  0
  2 18  1  0
 13 18  1  0
 14 18  1  0
 16 19  1  0
 17 20  2  0
 15 21  1  1
 17 21  1  0
M  END
> <Source_Id>
39429

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Homatropine methylbromide (USP)""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3

> <MMDid>
42295

> <Molecular_Formula>
C17H24NO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.175619

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  5 10  1  0
  4 11  1  0
  7 11  1  0
  6 12  1  0
  8 12  2  0
  9 12  1  0
  8 13  1  0
 11 13  2  0
  7 14  2  0
 10 15  2  0
 13 15  1  0
 14 15  1  0
 14 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
M  END
> <Source_Id>
39430

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium gualenate (INN)""

> <Canonical_Smiles>
CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)O

> <MMDid>
42296

> <Molecular_Formula>
C15H18O3S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.097666

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 12  2  0
  8 12  1  0
  9 13  2  0
 10 13  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 17  2  0
 16 17  1  0
 11 18  1  0
 14 18  1  0
 15 18  1  0
 14 19  2  0
 15 20  1  0
 11 24  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  1  0
M  END
> <Source_Id>
39432

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fosphenytoin sodium (USP)""

> <Canonical_Smiles>
OC1=NC(C(=O)N1COP(=O)(O)O)(c2ccccc2)c3ccccc3

> <MMDid>
42297

> <Molecular_Formula>
C16H15N2O6P

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.066775

$$$$

  SciTegic01210911002D

 17 15  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
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  1  3  1  0
  2  4  1  0
  1  6  1  0
  2  6  1  0
  5  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
M  END
> <Source_Id>
39442

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Citric acid monohydrate - potassium bicarbonate mixt""

> <Canonical_Smiles>
OC(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
42298

> <Molecular_Formula>
C7H10O10

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
254.0274

$$$$

  SciTegic01210911002D

 54 59  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  8 11  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 10 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  2 19  1  0
  3 19  1  0
 14 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  2  0
 14 24  1  0
 16 24  1  0
 17 24  1  0
 15 25  1  0
 16 26  2  0
 18 27  2  0
 18 28  1  0
  7 29  1  0
 23 29  1  0
 17 30  1  1
 19 30  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
 38 39  1  0
 39 42  1  0
 40 43  1  0
 40 44  1  0
 41 45  1  1
 31 46  1  0
 32 46  1  0
 41 46  1  0
 39 47  1  1
 40 48  1  1
 42 48  2  0
 41 49  1  0
 43 49  1  0
 44 49  1  0
 42 50  1  0
 43 51  2  0
 45 52  2  0
 45 53  1  0
 44 54  1  1
 46 54  1  0
M  END
> <Source_Id>
39449

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ampicillin - dicloxacillin sodium mixt""

> <Canonical_Smiles>
Cc1onc(c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4c(Cl)cccc4Cl.CC5(C)S[C@H]6[C@@H](N=C(O)[C@@H](N)c7ccccc7)C(=O)N6[C@@H]5C(=O)O

> <MMDid>
42299

> <Molecular_Formula>
C35H36Cl2N6O9S2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
818.13622642

$$$$

  SciTegic01210911002D

 37 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 20 22  1  0
 21 23  2  0
 19 24  2  0
 19 25  1  0
 18 27  1  0
 26 28  1  0
 20 30  2  0
 21 30  1  0
 29 30  1  0
 22 31  2  0
 23 31  1  0
 24 33  1  0
 32 33  2  0
 25 34  2  0
 32 34  1  0
 26 35  1  0
 29 35  1  0
 32 35  1  0
  2 36  1  0
  3 36  1  0
 27 36  1  0
 28 36  1  0
  4 37  1  0
 31 37  1  0
M  END
> <Source_Id>
39451

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thonzonium bromide (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN(C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2

> <MMDid>
42300

> <Molecular_Formula>
C32H55N4O

> <H_Count>
55

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
511.437586

$$$$

  SciTegic01210911002D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <Source_Id>
39463

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Magnesium stearate (JP15/NF)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O

> <MMDid>
42301

> <Molecular_Formula>
C36H72O4

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
568.54306

$$$$

  SciTegic01210911002D

 70 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
  1 16  1  0
 12 16  1  0
 13 16  2  0
 17  2  1  1
 18  3  1  1
 17 18  1  0
 19 14  1  1
 15 19  1  0
 20 12  1  1
 21 14  1  1
 10 22  1  0
 13 23  1  0
 19 24  1  0
 20 25  1  0
 24 25  1  0
 17 26  1  0
 21 26  1  0
 18 27  1  0
 22 28  2  0
 22 29  1  0
 23 30  2  0
 24 31  1  1
 25 32  1  1
 11 33  1  0
 23 33  1  0
 15 34  1  0
 20 34  1  0
 21 35  1  0
 26 35  1  1
 39 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 36 51  1  0
 47 51  1  0
 48 51  2  0
 52 37  1  1
 53 38  1  1
 52 53  1  0
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 50 54  1  0
 55 47  1  1
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 45 57  1  0
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 56 61  1  0
 53 62  1  0
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 57 64  1  0
 58 65  2  0
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 60 67  1  1
 46 68  1  0
 58 68  1  0
 50 69  1  0
 55 69  1  0
 56 70  1  0
 61 70  1  1
M  END
> <Source_Id>
39468

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mupirocin calcium hydrate (JP15)""

> <Canonical_Smiles>
C[C@@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@H]2CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)O)\C)[C@@H](O)[C@H]2O.C[C@@H](O)[C@@H](C)[C@H]3O[C@@H]3C[C@@H]4CO[C@H](C\C(=C\C(=O)OCCCCCCCCC(=O)O)\C)[C@@H](O)[C@H]4O

> <MMDid>
42302

> <Molecular_Formula>
C52H88O18

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
52

> <N_Count>
0

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1000.59707

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  0
 12 16  1  1
  1 17  1  0
  2 17  1  0
 12 17  1  0
 11 18  1  1
 13 18  2  0
 12 19  1  0
 14 19  1  0
 15 19  1  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 16 23  1  0
  3 24  1  0
  8 24  1  0
  4 25  1  0
  9 25  1  0
 15 26  1  1
 17 26  1  0
M  END
> <Source_Id>
39469

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meticillin sodium (JAN)""

> <Canonical_Smiles>
COc1cccc(OC)c1C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O

> <MMDid>
42303

> <Molecular_Formula>
C17H20N2O6S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.104209

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  1  0
  4  6  2  0
  3  9  2  0
  4  9  1  0
  7 10  1  0
  8 10  1  0
  5 11  2  0
  6 11  1  0
  9 12  1  0
 10 13  2  0
 12 14  1  0
 12 15  1  0
 13 16  1  0
 17 20  1  0
 18 20  1  0
 14 21  2  0
 20 21  1  1
 19 22  2  0
 22 23  1  0
 23 24  2  0
  1 25  1  0
 19 25  1  0
 24 25  1  0
 13 26  1  0
 17 26  1  0
 18 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  2  0
 15 30  1  0
 16 31  2  0
 16 32  1  0
 17 33  2  0
  2 34  1  0
 20 34  1  0
  7 35  1  0
 18 35  1  1
  8 36  1  0
 19 36  1  0
M  END
> <Source_Id>
39470

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Latamoxef sodium (JP15)""

> <Canonical_Smiles>
CO[C@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)[C@@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C

> <MMDid>
42304

> <Molecular_Formula>
C20H20N6O9S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
6

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
520.10125

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 15  1  0
 15 18  1  0
 16 19  1  0
 16 20  1  0
 17 21  1  1
 15 22  1  0
  1 23  1  0
  2 23  1  0
 17 23  1  0
 16 24  1  1
 18 24  2  0
 17 25  1  0
 19 25  1  0
 20 25  1  0
 18 26  1  0
 19 27  2  0
 21 28  2  0
 21 29  1  0
 22 30  2  0
 14 31  1  0
 22 31  1  0
 20 32  1  1
 23 32  1  0
M  END
> <Source_Id>
39471

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carfecillin sodium (JAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42305

> <Molecular_Formula>
C23H22N2O6S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.119859

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  6  1  0
  5  7  1  0
  6  8  2  0
  9 10  1  0
  7 11  2  0
  8 11  1  0
 11 12  1  0
 12 15  1  0
 13 16  1  0
 13 17  1  0
 14 18  1  1
  1 21  1  0
  2 21  1  0
 14 21  1  0
 13 22  1  1
 15 22  2  0
 12 23  1  1
 19 23  2  0
  9 24  1  0
 19 24  1  0
 20 24  1  0
 10 25  1  0
 20 25  1  0
 14 26  1  0
 16 26  1  0
 17 26  1  0
 15 27  1  0
 16 28  2  0
 18 29  2  0
 18 30  1  0
 19 31  1  0
 20 32  2  0
 17 35  1  1
 21 35  1  0
  3 36  1  0
 25 36  1  0
 33 36  2  0
 34 36  2  0
M  END
> <Source_Id>
39477

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mezlocillin sodium (JAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@H](N=C(O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42306

> <Molecular_Formula>
C21H25N5O8S2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.114457

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  3  1  1
  6  7  1  1
  1  8  1  0
  2  8  1  0
  6  8  1  0
  4  9  1  0
  5  9  1  0
  6  9  1  0
  4 10  2  0
  7 11  2  0
  7 12  1  0
  5 15  1  0
  8 15  1  0
 13 15  2  0
 14 15  2  0
M  END
> <Source_Id>
39479

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sulbactam sodium (JP15/USP)""

> <Canonical_Smiles>
CC1(C)[C@H](N2[C@H](CC2=O)S1(=O)=O)C(=O)O

> <MMDid>
42307

> <Molecular_Formula>
C8H11NO5S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
233.035795

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  6  1  0
  5  6  2  0
  7  6  1  1
  7 10  1  0
  8 11  1  0
  8 12  1  0
  7 13  1  0
  9 14  1  1
  1 15  1  0
  2 15  1  0
  9 15  1  0
  8 16  1  1
 10 16  2  0
  9 17  1  0
 11 17  1  0
 12 17  1  0
 10 18  1  0
 11 19  2  0
 13 20  2  0
 13 21  1  0
 14 22  2  0
 14 23  1  0
  4 24  1  0
  5 24  1  0
 12 25  1  1
 15 25  1  0
M  END
> <Source_Id>
39486

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ticarcillin sodium (JAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42308

> <Molecular_Formula>
C15H16N2O6S2

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
384.04498

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  4  6  1  0
  3  7  1  0
  6  7  1  0
  5 11  1  0
  7 11  1  0
  8 11  1  0
  9 11  1  0
  8 12  2  0
 10 12  1  0
  9 13  2  0
 10 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  2  0
 17 20  1  0
 18 21  1  0
 20 22  1  0
 19 23  1  0
 22 23  1  0
 21 27  1  0
 23 27  1  0
 24 27  1  0
 25 27  1  0
 24 28  2  0
 26 28  1  0
 25 29  2  0
 26 29  1  0
 24 30  1  0
 25 31  1  0
 26 32  2  0
M  END
> <Source_Id>
39490

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pentobarbital calcium (JP15)""

> <Canonical_Smiles>
CCCC(C)C1(CC)C(=NC(=O)N=C1O)O.CCCC(C)C2(CC)C(=NC(=O)N=C2O)O

> <MMDid>
42309

> <Molecular_Formula>
C22H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.263486

$$$$

  SciTegic01210911002D

 46 50  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  9 12  1  0
  8 13  1  0
  7 15  2  0
 13 16  2  0
 14 16  1  0
  8 17  1  0
 14 17  1  0
 15 17  1  0
 10 18  1  0
 13 19  1  0
 14 20  2  0
 18 21  2  0
 18 22  2  0
 11 23  1  0
 12 23  1  0
 24 26  1  0
 25 27  2  0
 28 29  1  0
 24 32  2  0
 25 32  1  0
 26 33  2  0
 27 33  1  0
 28 34  2  0
 30 34  1  0
 29 35  2  0
 32 35  1  0
 31 36  1  0
 30 38  2  0
 36 39  2  0
 37 39  1  0
 31 40  1  0
 37 40  1  0
 38 40  1  0
 33 41  1  0
 36 42  1  0
 37 43  2  0
 41 44  2  0
 41 45  2  0
 34 46  1  0
 35 46  1  0
M  END
> <Source_Id>
39497

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dantrolene sodium (JP15/USAN)""

> <Canonical_Smiles>
OC1=NC(=O)N(C1)\N=C\c2oc(cc2)c3ccc(cc3)N(=O)=O.OC4=NC(=O)N(C4)\N=C\c5oc(cc5)c6ccc(cc6)N(=O)=O

> <MMDid>
42310

> <Molecular_Formula>
C28H20N8O10

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
8

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
628.130242

$$$$

  SciTegic01210911002D

 36 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 19 20  2  0
 19 21  1  0
 22 25  1  0
 23 26  1  0
 24 27  1  0
 20 28  1  0
 21 29  2  0
 28 30  2  0
 29 30  1  0
 10 31  1  0
 11 31  1  0
 12 31  1  0
 22 31  1  0
 13 32  1  0
 14 32  1  0
 15 32  1  0
 23 32  1  0
 16 33  1  0
 17 33  1  0
 18 33  1  0
 24 33  1  0
 25 34  1  0
 28 34  1  0
 26 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
M  END
> <Source_Id>
39502

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gallamine triethiodide (USP)""

> <Canonical_Smiles>
CCN(CC)(CC)CCOc1cccc(OCCN(CC)(CC)CC)c1OCCN(CC)(CC)CC

> <MMDid>
42311

> <Molecular_Formula>
C30H60N3O3

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.463467

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  1
  3  9  1  0
  4 10  1  0
  6 11  2  0
  5 12  1  1
  6 12  1  0
 13 14  1  0
 15 16  2  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 14 20  1  1
 15 21  1  0
 16 22  1  0
 18 23  2  0
 17 24  1  1
 18 24  1  0
M  END
> <Source_Id>
39503

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium ascorbate (USP)""

> <Canonical_Smiles>
OC[C@@H](O)[C@@H]1OC(=O)C(=C1O)O.OC[C@@H](O)[C@@H]2OC(=O)C(=C2O)O

> <MMDid>
42312

> <Molecular_Formula>
C12H16O12

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
352.06418

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  2  0
  6  8  2  0
  1 11  1  0
  2 11  1  0
  3 12  1  0
  4 12  1  0
  5 13  1  0
  9 13  2  0
 11 13  1  0
  6 14  1  0
 10 14  2  0
 12 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 15 17  1  0
 10 18  1  0
 16 18  2  0
 15 19  2  0
 16 19  1  0
 17 20  2  0
 18 20  1  0
M  END
> <Source_Id>
39507

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylene blue (USP)""

> <Canonical_Smiles>
CC(C)C1=CC2=Sc3cc(ccc3N=C2C=C1)C(C)C

> <MMDid>
42313

> <Molecular_Formula>
C18H20NS

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.131645

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
  2 15  1  0
 14 15  2  0
  3 16  2  0
 14 16  1  0
  5 17  2  0
 15 17  1  0
 18  8  1  1
 17 18  1  0
 19  4  1  1
 18 19  1  0
 20  6  1  1
 19 20  1  0
  7 21  1  0
 23  1  1  1
  9 23  1  0
 20 23  1  0
 21 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 26  1  0
 22 26  1  0
 22 27  2  0
 16 31  1  0
 22 31  1  0
 21 32  1  1
 28 33  1  0
 29 33  1  0
 30 33  2  0
 32 33  1  0
M  END
> <Source_Id>
39510

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Estramustine phosphate sodium (USAN)""

> <Canonical_Smiles>
C[C@]12CC[C@@H]3[C@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@H]1CC[C@H]2OP(=O)(O)O

> <MMDid>
42314

> <Molecular_Formula>
C23H32Cl2NO6P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.13443142

$$$$

  SciTegic01210911002D

 37 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 12  2  0
  8 12  1  0
 11 13  2  0
  9 14  1  0
 12 15  1  0
 14 16  2  0
 13 18  1  0
 16 18  1  0
 13 20  1  0
 15 21  1  0
 17 22  1  0
 17 23  1  0
 19 24  1  1
  1 25  1  0
  2 25  1  0
 19 25  1  0
 10 26  2  0
 16 26  1  0
 11 27  1  0
 14 27  1  0
 15 28  1  1
 20 28  2  0
 17 29  1  1
 21 29  2  0
 19 30  1  0
 22 30  1  0
 23 30  1  0
 18 31  2  0
 20 32  1  0
 21 33  1  0
 22 34  2  0
 24 35  2  0
 24 36  1  0
 23 37  1  1
 25 37  1  0
M  END
> <Source_Id>
39514

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Apalcillin sodium (USAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@H](N=C(O)C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42315

> <Molecular_Formula>
C25H23N5O6S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
521.136906

$$$$

  SciTegic01210911002D

 29 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 13  1  0
 14 15  1  0
  8 18  2  0
  9 18  1  0
 10 19  2  0
 11 19  1  0
 20 12  1  1
 16 20  1  0
 21 13  1  1
 17 21  1  0
 16 22  1  0
 17 22  1  0
 18 24  1  0
 19 24  1  0
 23 24  1  0
 14 25  1  0
  1 26  1  0
 15 26  1  0
 20 26  1  0
 21 26  1  0
 23 27  2  0
 24 28  1  0
 22 29  1  1
 23 29  1  0
M  END
> <Source_Id>
39515

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Flutropium bromide (JAN)""

> <Canonical_Smiles>
CN1(CCF)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <MMDid>
42316

> <Molecular_Formula>
C24H29FNO3

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
3

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.2131472

$$$$

  SciTegic01210911002D

 33 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  1 15  1  0
  2 15  1  0
 10 15  1  0
  4 16  2  0
  5 16  1  0
 11 16  1  0
 10 17  1  0
 13 17  2  0
 14 17  1  0
  6 18  1  0
 12 18  2  0
  7 19  2  0
  8 19  1  0
 12 20  1  0
  9 21  1  0
 20 21  2  0
 11 22  1  0
 18 24  1  0
 13 25  1  0
 23 25  2  0
 14 26  2  0
 23 26  1  0
 20 27  1  0
 22 27  1  0
 23 28  1  0
 22 29  2  0
  3 32  1  0
 21 32  1  0
 19 33  1  0
 28 33  1  0
 30 33  2  0
 31 33  2  0
M  END
> <Source_Id>
39517

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Glicetanile sodium (USAN)""

> <Canonical_Smiles>
COc1ccc(Cl)cc1NC(=O)Cc2ccc(cc2)S(=O)(=O)Nc3ncc(CC(C)C)cn3

> <MMDid>
42317

> <Molecular_Formula>
C23H25ClN4O4S

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
488.12850471

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 17  1  0
 17 18  1  0
 18 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
39520

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium cyclamate""

> <Canonical_Smiles>
OS(=O)(=O)NC1CCCCC1.OS(=O)(=O)NC2CCCCC2

> <MMDid>
42318

> <Molecular_Formula>
C12H26N2O6S2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.12323

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  1  6  1  0
  2  6  2  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  8  9  1  0
  7 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
M  END
> <Source_Id>
39521

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tosylchloramide sodium (INN)""

> <Canonical_Smiles>
Cc1ccc(cc1)S(=O)(=O)NCl

> <MMDid>
42319

> <Molecular_Formula>
C7H8ClNO2S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.99642771

$$$$

  SciTegic01210911002D

 89 95  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
 10 12  1  0
 11 13  2  0
 14 15  2  0
  6 16  1  0
  2 25  1  0
 23 25  1  0
 26  3  1  1
 10 27  2  0
 11 27  1  0
 12 28  2  0
 13 28  1  0
  8 29  1  0
 17 29  2  0
 14 30  1  0
 18 30  2  0
 19 31  1  0
 24 31  1  0
  9 32  2  0
 17 32  1  0
 21 33  1  0
 27 33  1  0
 20 34  1  0
 35 19  1  1
 15 36  1  0
 22 37  1  0
 20 38  1  0
 21 39  2  0
 29 39  1  0
 18 40  1  0
 36 40  2  0
 22 41  1  0
 26 42  1  0
 37 43  1  0
 25 46  1  0
 45 46  1  0
 30 47  1  0
 44 48  1  0
 47 48  1  0
 28 49  1  0
 34 50  1  0
 35 51  1  0
 38 52  1  0
 44 53  1  0
 45 54  1  1
 42 55  1  0
 43 56  1  0
 41 57  2  0
 34 58  1  1
 49 58  1  0
 42 59  1  0
 50 59  2  0
 43 60  1  1
 53 60  2  0
 44 61  1  0
 51 61  2  0
 52 62  1  0
 54 62  2  0
 33 63  2  0
 24 64  1  0
 35 64  1  0
 55 64  1  0
 23 65  1  0
 45 65  1  0
 56 65  1  0
 26 66  1  0
 31 67  1  1
 36 68  1  0
 37 69  1  1
 38 70  1  1
 41 71  1  0
 46 72  1  1
 47 73  1  1
 48 74  1  1
 49 75  2  0
 50 76  1  0
 51 77  1  0
 52 78  1  0
 53 79  1  0
 54 80  1  0
 55 81  2  0
 56 82  2  0
 16 86  1  0
 32 86  1  0
 39 87  1  0
 63 87  1  0
 40 88  1  0
 83 89  1  0
 84 89  2  0
 85 89  2  0
 88 89  1  0
M  END
> <Source_Id>
39528

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Micafungin sodium (JAN/USAN)""

> <Canonical_Smiles>
CCCCCOc1cccc(c1)c2onc(c2)c3ccc(cc3)C(=O)N[C@@H]4C[C@H](O)C(O)N=C(O)[C@H]5[C@H](O)C(C)CN5C(=O)[C@H](N=C(O)C(N=C(O)[C@H]6C[C@H](O)CN6C(=O)C(N=C4O)[C@H](C)O)[C@@H](O)[C@H](O)c7ccc(O)c(OS(=O)(=O)O)c7)[C@@
H](O)CC(=N)O

> <MMDid>
42320

> <Molecular_Formula>
C56H71N9O23S

> <H_Count>
71

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
56

> <N_Count>
9

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1269.438357

$$$$

  SciTegic01210911002D

 19 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  3  8  1  0
  5  8  1  0
  6  9  2  0
  7 10  2  0
  5 11  2  0
  9 11  1  0
  6 12  1  0
  8 12  2  0
  9 13  1  0
 10 13  1  0
 10 14  1  0
  2 15  1  0
  7 15  1  0
 11 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  1  0
  4 19  1  0
 12 19  1  0
M  END
> <Source_Id>
39529

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Droxacin sodium (USAN)""

> <Canonical_Smiles>
CCN1C=C(C(=O)O)C(=O)c2cc3OCCc3cc12

> <MMDid>
42321

> <Molecular_Formula>
C14H13NO4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.084459

$$$$

  SciTegic01210911002D

 56 61  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
 12 13  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
 14 20  1  0
 15 21  1  1
  2 23  1  0
  3 23  1  0
 15 23  1  0
 14 24  1  1
 16 24  2  0
 13 25  1  1
 22 25  2  0
  4 26  1  0
 10 26  1  0
 18 26  1  0
 11 27  1  0
 19 27  1  0
 22 27  1  0
 15 28  1  0
 17 28  1  0
 20 28  1  0
 16 29  1  0
 17 30  2  0
 18 31  2  0
 19 32  2  0
 21 33  2  0
 21 34  1  0
 22 35  1  0
 20 36  1  1
 23 36  1  0
 38 39  2  0
 40 42  1  0
 43 40  1  1
 44 45  1  1
 46 37  1  1
 41 46  1  0
 44 46  1  0
 38 47  1  0
 47 48  2  0
 39 49  1  0
 41 49  1  0
 48 49  1  0
 42 50  1  0
 43 50  1  0
 44 50  1  0
 42 51  2  0
 45 52  2  0
 45 53  1  0
 43 56  1  0
 46 56  1  0
 54 56  2  0
 55 56  2  0
M  END
> <Source_Id>
39535

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Piperacillin-tazobactam combination""

> <Canonical_Smiles>
CCN1CCN(C(=N[C@@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4ccccc4)O)C(=O)C1=O.C[C@]5(Cn6ccnn6)[C@H](N7[C@H](CC7=O)S5(=O)=O)C(=O)O

> <MMDid>
42322

> <Molecular_Formula>
C33H39N9O12S2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
9

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
817.215963

$$$$

  SciTegic01210911002D

 47 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 11  2  0
  2 11  1  0
  3 12  2  0
  4 12  1  0
  5 13  2  0
  6 13  1  0
  7 14  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 11 25  1  0
 23 25  1  0
 12 26  1  0
 24 26  1  0
  9 27  1  0
 10 28  1  0
 15 29  1  1
 16 30  1  1
 17 31  1  1
 18 32  1  1
 19 33  1  1
 20 34  1  1
 21 35  1  1
 22 36  1  1
 13 45  1  0
 14 45  1  0
 37 45  2  0
 38 45  2  0
 23 46  1  0
 39 46  1  0
 40 46  2  0
 41 46  2  0
 24 47  1  0
 42 47  1  0
 43 47  2  0
 44 47  2  0
M  END
> <Source_Id>
39537

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Glucosulfone (INN)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(Nc1ccc(cc1)S(=O)(=O)c2ccc(NC([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)S(=O)(=O)O)cc2)S(=O)(=O)O

> <MMDid>
42323

> <Molecular_Formula>
C24H36N2O18S3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
18

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
736.112531

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  7 11  1  0
  8 11  1  0
 12  5  1  1
  6 13  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 12 18  1  0
 15 20  1  0
 19 21  2  0
  7 22  1  0
 10 22  1  0
  8 23  2  0
 16 23  1  0
 11 24  2  0
 14 24  1  0
 12 25  1  0
 17 25  1  0
 15 26  1  0
 19 26  1  0
 16 27  2  0
 19 27  1  0
 13 28  2  0
 13 29  1  0
 17 30  2  0
 18 31  2  0
 18 32  1  0
M  END
> <Source_Id>
39540

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aminopterin sodium (INN)""

> <Canonical_Smiles>
NC1=C2N=C(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)C=NC2=NC(=N)N1

> <MMDid>
42324

> <Molecular_Formula>
C19H20N8O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
8

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
440.155667

$$$$

  SciTegic01210911002D

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  2  0
  3  6  2  0
  7  8  1  0
  1  9  2  0
  2  9  1  0
  3  9  1  0
  4 10  2  0
  5 10  1  0
  6 11  1  0
  7 11  2  0
  8 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 14 17  2  0
 14 18  2  0
 11 19  1  0
 12 19  1  0
M  END
> <Source_Id>
39541

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium nifurstyrenate""

> <Canonical_Smiles>
OC(=O)c1ccc(\C=C\c2oc(cc2)N(=O)=O)cc1

> <MMDid>
42325

> <Molecular_Formula>
C13H9NO5

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
259.048074

$$$$

  SciTegic01210911002D

 52 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  5  6  1  0
  3  9  1  0
  7  9  2  0
  4 10  1  0
  7 11  1  0
 10 11  2  0
  8 12  1  0
  5 13  2  0
 12 14  2  0
 13 14  1  0
 15 17  1  0
 15 18  1  0
  6 19  2  0
 12 19  1  0
 10 20  1  0
 16 20  2  0
 11 21  1  0
 16 21  1  0
  1 23  1  0
 13 23  1  0
  2 24  1  0
 14 24  1  0
  9 25  1  0
 15 25  1  0
  8 26  1  0
 16 26  1  0
 22 26  2  0
 29 30  2  0
 31 32  1  0
 29 35  1  0
 33 35  2  0
 30 36  1  0
 33 37  1  0
 36 37  2  0
 34 38  1  0
 31 39  2  0
 38 40  2  0
 39 40  1  0
 41 43  1  0
 41 44  1  0
 32 45  2  0
 38 45  1  0
 36 46  1  0
 42 46  2  0
 37 47  1  0
 42 47  1  0
 27 49  1  0
 39 49  1  0
 28 50  1  0
 40 50  1  0
 35 51  1  0
 41 51  1  0
 34 52  1  0
 42 52  1  0
 48 52  2  0
M  END
> <Source_Id>
39550

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pantoprazole Sodium Hydrate (JAN)""

> <Canonical_Smiles>
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.COc4ccnc(CS(=O)c5nc6ccc(OC(F)F)cc6[nH]5)c4OC

> <MMDid>
42326

> <Molecular_Formula>
C32H30F4N6O8S2

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
6

> <O_Count>
8

> <F_Count>
4

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
766.1502688

$$$$

  SciTegic01210911002D

 94100  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
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 29 30  1  0
 31  3  1  1
 26 31  1  0
  4 32  1  0
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 35 13  1  1
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 37 22  1  1
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 15 43  1  0
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 92 94  1  0
M  END
> <Source_Id>
39576

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hydroxocobalamin acetate (JP15)""

> <Canonical_Smiles>
C[C@H](CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)O[C@@H]6[C@H](O)[C@@H](O[C
@H]6CO)N7=CNc8cc(C)c(C)cc78.CC(=O)O

> <MMDid>
42327

> <Molecular_Formula>
C64H95N13O16P

> <H_Count>
95

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
64

> <N_Count>
13

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1332.675739

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
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  2  5  1  0
  6  7  2  0
  6  8  1  0
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  7 11  1  0
  8 12  2  0
  9 13  1  0
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 11 23  2  0
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 13 25  2  0
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 22 27  1  0
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  3 31  1  0
  4 31  1  0
  5 31  1  0
 19 31  1  0
 20 32  1  0
 28 32  1  0
 23 33  1  0
 24 33  1  0
M  END
> <Source_Id>
39577

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tibezonium iodide (INN)""

> <Canonical_Smiles>
CCN(C)(CC)CCSC1=Nc2ccccc2N=C(C1)c3ccc(Sc4ccccc4)cc3

> <MMDid>
42328

> <Molecular_Formula>
C28H32N3S2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.203764

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
 10 11  2  0
  6 15  1  0
 12 15  2  0
 10 16  1  0
 14 16  1  0
  7 17  2  0
 12 17  1  0
 18  8  1  1
 19 11  1  1
 18 19  1  0
 13 20  1  0
 18 20  1  0
 13 21  1  0
 19 21  1  0
  9 22  1  0
 15 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  1  1
 20 28  1  1
 21 29  1  1
 22 30  2  0
 22 31  1  0
 14 32  1  0
 17 32  1  0
M  END
> <Source_Id>
39580

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fluprostenol sodium (USAN)""

> <Canonical_Smiles>
O[C@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C\C=C/CCCC(=O)O

> <MMDid>
42329

> <Molecular_Formula>
C23H29F3O6

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
458.1916246

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  1  9  1  0
  2 10  2  0
  3 10  1  0
  4 11  1  0
  8 11  2  0
  5 12  2  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
 13 14  2  0
 10 15  1  0
 11 16  1  0
  9 17  2  0
  9 18  1  0
 12 23  1  0
 13 23  1  0
 19 23  2  0
 20 23  2  0
 14 24  1  0
 17 24  1  0
 21 24  2  0
 22 24  2  0
M  END
> <Source_Id>
39586

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Acetosulfone sodium (USAN)""

> <Canonical_Smiles>
CC(=NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2)O

> <MMDid>
42330

> <Molecular_Formula>
C14H15N3O5S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
369.045314

$$$$

  SciTegic01210911002D

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  5  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  8 11  1  0
  9 11  2  0
  7 12  2  0
 11 12  1  0
  2 16  1  0
  9 16  1  0
 10 17  1  0
 13 17  1  0
 14 17  2  0
 15 17  2  0
M  END
> <Source_Id>
39589

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Actinoquinol sodium (USAN)""

> <Canonical_Smiles>
CCOc1ccc(c2cccnc12)S(=O)(=O)O

> <MMDid>
42331

> <Molecular_Formula>
C11H11NO4S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.04088

$$$$

  SciTegic01210911002D

 22 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  2  0
  5  7  1  0
  4 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 16 17  2  0
 16 18  1  0
 15 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
39594

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Acamprosate calcium (USAN)""

> <Canonical_Smiles>
CC(=NCCCS(=O)(=O)O)O.CC(=NCCCS(=O)(=O)O)O

> <MMDid>
42332

> <Molecular_Formula>
C10H22N2O8S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
362.08176

$$$$

  SciTegic01210911002D

 12  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
M  END
> <Source_Id>
39601

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aluminum carbonate, basic (USAN)""

> <Canonical_Smiles>
OC(=O)O.OC(=O)O.OC(=O)O

> <MMDid>
42333

> <Molecular_Formula>
C3H6O9

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
186.001185

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  4  5  2  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  2 11  1  0
  7 11  2  0
  9 12  2  0
 10 12  1  0
  6 13  1  0
 12 14  1  0
 14 15  2  0
  9 16  1  0
 13 16  2  0
 13 17  1  0
 14 17  1  0
  8 18  2  0
 10 18  1  0
 11 18  1  0
M  END
> <Source_Id>
39615

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Amprolium (USP/INN)""

> <Canonical_Smiles>
CCCC1=NC=C(CN2=CC=CC=C2C)C(=N)N1

> <MMDid>
42334

> <Molecular_Formula>
C14H19N4

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
243.160971

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  6  1  0
  4  7  2  0
  5  8  2  0
  5  9  1  0
 10 11  2  0
  1 16  1  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
  6 18  2  0
  7 18  1  0
 12 19  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
  8 21  1  0
 10 22  1  0
 21 22  2  0
 11 23  1  0
 15 24  2  0
  9 25  2  0
 16 26  2  0
 17 26  1  0
 24 26  1  0
 21 27  1  0
 23 27  2  0
 25 27  1  0
 18 28  1  0
 23 28  1  0
 22 29  1  0
 24 30  1  0
 29 30  2  0
 19 40  1  0
 31 40  1  0
 32 40  2  0
 33 40  2  0
 20 41  1  0
 34 41  1  0
 35 41  2  0
 36 41  2  0
 25 42  1  0
 37 42  1  0
 38 42  2  0
 39 42  2  0
M  END
> <Source_Id>
39616

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Anazolene sodium (USAN/INN)""

> <Canonical_Smiles>
Cc1cc(cc2cc(cc(N=Nc3ccc(Nc4ccccc4)c5c(cccc35)S(=O)(=O)O)c12)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42335

> <Molecular_Formula>
C27H21N3O9S3

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
627.043995

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  8  2  0
  2  8  1  0
  3  9  2  0
  4  9  1  0
  5 10  2  0
  8 10  1  0
  7 11  1  0
  6 12  1  0
  9 14  1  0
  5 15  1  0
 12 15  2  0
  6 16  2  0
 11 17  2  0
 13 17  1  0
  7 18  1  0
 13 18  1  0
 16 18  1  0
 11 19  1  0
 13 20  2  0
 10 21  1  0
 12 21  1  0
M  END
> <Source_Id>
39629

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Azumolene sodium (USAN)""

> <Canonical_Smiles>
OC1=NC(=O)N(C1)\N=C\c2oc(cn2)c3ccc(Br)cc3

> <MMDid>
42336

> <Molecular_Formula>
C13H9BrN4O3

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
347.9858036

$$$$

  SciTegic01210911002D

 39 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 17 20  1  0
 22 21  1  1
 18 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 23 28  2  0
 23 29  1  0
 27 29  2  0
 19 30  1  0
 26 30  1  1
 27 30  1  0
 24 31  1  1
 25 32  1  1
 27 33  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 26 38  1  0
 34 39  1  0
 35 39  2  0
 36 39  1  0
 37 39  1  0
M  END
> <Source_Id>
39630

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cytarabine ocfosphate hydrate (JAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1O[C@@H]([C@H](O)[C@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
42337

> <Molecular_Formula>
C27H50N3O8P

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
3

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
575.333554

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 15 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  3 23  1  0
  4 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  END
> <Source_Id>
39637

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Benzilonium bromide (USAN/INN)""

> <Canonical_Smiles>
CCN1(CC)CCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
42338

> <Molecular_Formula>
C22H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.206919

$$$$

  SciTegic01210911002D

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  4  9  2  0
  5  9  1  0
  6 10  1  0
  8 10  2  0
  7 11  1  0
  8 12  1  0
 11 12  2  0
  9 13  1  0
 11 14  1  0
 10 15  1  0
 13 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 25 26  2  0
 23 28  2  0
 24 28  1  0
 25 29  1  0
 27 29  2  0
 26 30  1  0
 27 31  1  0
 30 31  2  0
 28 32  1  0
 30 33  1  0
 29 34  1  0
 32 34  2  0
 31 35  1  0
 32 36  1  0
 33 37  2  0
 33 38  1  0
M  END
> <Source_Id>
39639

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Benzoylpas calcium (USAN)""

> <Canonical_Smiles>
OC(=O)c1ccc(cc1O)N=C(O)c2ccccc2.OC(=O)c3ccc(cc3O)N=C(O)c4ccccc4

> <MMDid>
42339

> <Molecular_Formula>
C28H22N2O8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.137618

$$$$

  SciTegic01210911002D

 62 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
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  5 11  1  0
  6 12  1  0
 13 15  2  0
 14 16  2  0
  7 25  1  0
 13 25  1  0
 19 25  2  0
  8 26  1  0
 14 26  1  0
 20 26  2  0
  9 27  1  0
 17 27  2  0
 21 27  1  0
 10 28  1  0
 18 28  2  0
 22 28  1  0
 11 29  2  0
 17 29  1  0
 12 30  2  0
 18 30  1  0
 19 31  1  0
 29 31  1  0
 20 32  1  0
 30 32  1  0
 15 33  1  0
 31 33  2  0
 16 34  1  0
 32 34  2  0
 35 23  1  1
 36 24  1  1
 21 37  1  0
 22 38  1  0
 35 39  1  0
 36 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 44  1  0
 43 45  1  0
 44 46  1  0
 23 47  1  0
 24 48  1  0
 37 49  2  0
 37 50  1  0
 38 51  2  0
 38 52  1  0
 39 53  1  1
 40 54  1  1
 41 55  1  1
 42 56  1  1
 43 57  1  1
 44 58  1  1
 33 59  1  0
 45 59  1  1
 34 60  1  0
 46 60  1  1
 35 61  1  0
 45 61  1  0
 36 62  1  0
 46 62  1  0
M  END
> <Source_Id>
39643

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bimosiamose disodium (USAN)""

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](Oc2ccc(CCCCCCc3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(c3)c5cccc(CC(=O)O)c5)cc2c6cccc(CC(=O)O)c6)[C@H](O)[C@H](O)[C@H]1O

> <MMDid>
42340

> <Molecular_Formula>
C46H54O16

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
46

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
862.34119

$$$$

  SciTegic01210911002D

 40 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4  9  2  0
  5  9  1  0
  2 10  1  0
  8 10  1  0
  6 11  2  0
  7 11  1  0
  3 12  2  0
  8 13  1  0
 10 14  2  0
 12 14  1  0
  9 15  1  0
 12 15  1  0
 11 16  1  0
 14 17  1  0
 13 18  2  0
 13 19  1  0
 15 20  2  0
 21 22  2  0
 21 23  1  0
 24 26  1  0
 25 27  2  0
 24 29  2  0
 25 29  1  0
 22 30  1  0
 28 30  1  0
 26 31  2  0
 27 31  1  0
 23 32  2  0
 28 33  1  0
 30 34  2  0
 32 34  1  0
 29 35  1  0
 32 35  1  0
 31 36  1  0
 34 37  1  0
 33 38  2  0
 33 39  1  0
 35 40  2  0
M  END
> <Source_Id>
39653

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bromfenac sodium hydrate (JAN)""

> <Canonical_Smiles>
Nc1c(CC(=O)O)cccc1C(=O)c2ccc(Br)cc2.Nc3c(CC(=O)O)cccc3C(=O)c4ccc(Br)cc4

> <MMDid>
42341

> <Molecular_Formula>
C30H24Br2N2O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
2

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
666.0001132

$$$$

  SciTegic01210911002D

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  5 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
M  END
> <Source_Id>
39658

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Butedronate tetrasodium (USAN)""

> <Canonical_Smiles>
OC(=O)CC(C(P(=O)(O)O)P(=O)(O)O)C(=O)O

> <MMDid>
42342

> <Molecular_Formula>
C5H10O10P2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
291.974924

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  1 10  1  0
  2 11  1  0
 10 11  2  0
  6 12  2  0
  7 12  1  0
  8 13  1  0
 12 13  1  0
  8 14  1  0
  9 14  2  0
 10 14  1  0
 13 15  2  0
  9 16  1  0
 11 16  1  0
M  END
> <Source_Id>
39661

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Alagebrium chloride (USAN)""

> <Canonical_Smiles>
CC1=C(C)N(=CS1)CC(=O)c2ccccc2

> <MMDid>
42343

> <Molecular_Formula>
C13H14NOS

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.07961

$$$$

  SciTegic01210911002D

 34 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  6  1  0
  4  6  1  0
  5  6  2  0
  4  7  1  0
  3  8  2  0
  5  8  1  0
  7  9  1  0
  7 16  1  0
 10 16  1  0
 11 16  1  0
 12 16  2  0
  7 17  1  0
 13 17  1  0
 14 17  1  0
 15 17  2  0
 18 19  2  0
 18 20  1  0
 19 23  1  0
 21 23  1  0
 22 23  2  0
 21 24  1  0
 20 25  2  0
 22 25  1  0
 24 26  1  0
 24 33  1  0
 27 33  1  0
 28 33  1  0
 29 33  2  0
 24 34  1  0
 30 34  1  0
 31 34  1  0
 32 34  2  0
M  END
> <Source_Id>
39665

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium risedronate hydrate (JAN)""

> <Canonical_Smiles>
OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O.OC(Cc2cccnc2)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
42344

> <Molecular_Formula>
C14H22N2O14P4

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.002156

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  2  0
  2  6  2  0
  3  7  1  0
  4  8  1  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  4 10  1  0
  3 11  1  0
  4 11  1  0
M  END
> <Source_Id>
39666

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium borate (JP15/NF)""

> <Canonical_Smiles>
OB(OB=O)OB(O)OB=O

> <MMDid>
42345

> <Molecular_Formula>
B4H2O7

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
4

> <C_Count>
0

> <N_Count>
0

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
154.031803

$$$$

  SciTegic01210911002D

 90 97  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 18 19  1  0
  1 29  1  0
 20 29  2  0
  2 30  1  0
 21 30  2  0
 29 30  1  0
  3 31  1  0
 26 31  1  0
  4 32  1  0
  5 33  1  0
 34 12  1  1
 35 13  1  1
 36 14  1  1
 37 22  1  1
 23 38  2  0
 34 38  1  0
 20 39  1  0
 21 40  1  0
 39 40  2  0
 41 27  1  1
 23 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
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 35 50  1  0
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 41 53  1  0
 52 53  1  0
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 33 55  1  0
 37 56  1  0
 52 57  1  0
  6 58  1  0
  7 58  1  0
 35 58  1  0
 42 58  1  0
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 37 59  1  0
 54 59  1  0
 60  9  1  1
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 34 60  1  0
 55 60  1  0
 61 10  1  1
 25 61  1  0
 36 61  1  0
 62 11  1  1
 56 62  1  0
 61 62  1  0
 43 63  2  0
 44 64  2  0
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 47 67  2  0
 48 68  2  0
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 39 70  1  0
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 55 71  2  0
 42 72  2  0
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 56 73  1  0
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 62 74  1  0
 28 75  2  0
 40 75  1  0
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 57 87  1  0
 31 88  1  0
 53 89  1  0
 85 90  1  0
 86 90  2  0
 88 90  1  0
 89 90  1  0
M  END
> <Source_Id>
39667

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mecobalamin (JP15/USAN)""

> <Canonical_Smiles>
CC(CN=C(O)CC[C@]1(C)[C@H](CC(=N)O)C2N=C1C(=C3N=C(C=C4N=C(C(=C5N[C@]2(C)[C@@](C)(CC(=N)O)[C@H]5CCC(=N)O)C)[C@@](C)(CC(=N)O)[C@H]4CCC(=N)O)C(C)(C)[C@H]3CCC(=N)O)C)OP(=O)(O)OC6C(O)[C@@H](O[C@@H]6CO)N7=CN
c8cc(C)c(C)cc78

> <MMDid>
42346

> <Molecular_Formula>
C62H91N13O14P

> <H_Count>
91

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
13

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1272.654609

$$$$

  SciTegic01210911002D

 60 63  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 F   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  2  7  1  0
  4  9  1  0
  8  9  2  0
  5 10  2  0
  8 10  1  0
  6 11  2  0
  7 12  2  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 12 18  1  0
 13 19  2  0
 13 20  1  0
 21 22  2  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 22 27  1  0
 24 29  1  0
 28 29  2  0
 25 30  2  0
 28 30  1  0
 26 31  2  0
 27 32  2  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 30 38  1  0
 32 38  1  0
 33 39  2  0
 33 40  1  0
 41 42  2  0
 43 44  2  0
 43 45  1  0
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 42 47  1  0
 44 49  1  0
 48 49  2  0
 45 50  2  0
 48 50  1  0
 46 51  2  0
 47 52  2  0
 51 52  1  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
 50 58  1  0
 52 58  1  0
 53 59  2  0
 53 60  1  0
M  END
> <Source_Id>
39668

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Flufenamate aluminum (JAN)""

> <Canonical_Smiles>
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F.OC(=O)c3ccccc3Nc4cccc(c4)C(F)(F)F.OC(=O)c5ccccc5Nc6cccc(c6)C(F)(F)F

> <MMDid>
42347

> <Molecular_Formula>
C42H30F9N3O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
42

> <N_Count>
3

> <O_Count>
6

> <F_Count>
9

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
843.1990908

$$$$

  SciTegic01210911002D

 64 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  4  7  1  0
  8  9  1  0
  1 10  1  0
  2 10  1  0
  6 10  1  0
  8 10  1  0
  5 11  1  0
  9 11  2  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  1  1
  9 16  1  0
 19 20  1  0
 19 21  1  0
 20 23  1  0
 24 25  1  0
 17 26  1  0
 18 26  1  0
 22 26  1  0
 24 26  1  0
 21 27  1  0
 25 27  2  0
 22 28  1  0
 23 29  2  0
 23 30  1  0
 24 31  1  1
 25 32  1  0
 35 36  1  0
 35 37  1  0
 36 39  1  0
 40 41  1  0
 33 42  1  0
 34 42  1  0
 38 42  1  0
 40 42  1  0
 37 43  1  0
 41 43  2  0
 38 44  1  0
 39 45  2  0
 39 46  1  0
 40 47  1  1
 41 48  1  0
 51 52  1  0
 51 53  1  0
 52 55  1  0
 56 57  1  0
 49 58  1  0
 50 58  1  0
 54 58  1  0
 56 58  1  0
 53 59  1  0
 57 59  2  0
 54 60  1  0
 55 61  2  0
 55 62  1  0
 56 63  1  1
 57 64  1  0
M  END
> <Source_Id>
39669

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium hopantenate hydrate (JAN)""

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCCC(=O)O)O

> <MMDid>
42348

> <Molecular_Formula>
C40H76N4O20

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
932.505296

$$$$

  SciTegic01210911002D

 44 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 22 24  2  0
 23 25  2  0
 19 26  1  0
 20 27  1  0
 21 28  1  0
  4 32  1  0
 29 32  2  0
  5 33  1  0
 30 33  2  0
  6 34  1  0
 31 34  2  0
 22 35  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
 35 38  2  0
 26 39  1  0
 32 39  1  0
 36 39  2  0
 27 40  1  0
 33 40  1  0
 37 40  2  0
 28 41  1  0
 34 41  1  0
 38 41  1  0
 29 42  1  0
 36 42  1  0
 30 43  1  0
 37 43  1  0
 31 44  1  0
 38 44  1  0
M  END
> <Source_Id>
39671

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Platonin (JAN)""

> <Canonical_Smiles>
CCCCCCCN1C(=CSC1=C(C=CC2=N(CCCCCCC)C(=CS2)C)C=CC3=N(CCCCCCC)C(=CS3)C)C

> <MMDid>
42349

> <Molecular_Formula>
C38H61N3S3

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
38

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
655.40276

$$$$

  SciTegic01210911002D

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  2  0
  1  3  2  0
M  END
> <Source_Id>
39674

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium carbimide (INN)""

> <Canonical_Smiles>
N=C=N

> <MMDid>
42350

> <Molecular_Formula>
CH2N2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
42.021798

$$$$

  SciTegic01210911002D

 50 58  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  5  6  1  0
  3 12  1  0
  7 12  2  0
  5 13  1  0
  8 13  2  0
  9 14  2  0
 13 14  1  0
 10 15  2  0
 12 15  1  0
  7 16  1  0
 14 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 18 19  2  0
 15 20  1  0
 17 20  2  0
  6 21  1  0
 10 21  1  0
 16 21  2  0
  1 22  1  0
 17 22  1  0
  2 23  1  0
 20 23  1  0
 11 24  1  0
 18 24  1  0
 11 25  1  0
 19 25  1  0
 28 29  2  0
 30 31  1  0
 28 37  1  0
 32 37  2  0
 30 38  1  0
 33 38  2  0
 34 39  2  0
 38 39  1  0
 35 40  2  0
 37 40  1  0
 32 41  1  0
 39 41  1  0
 29 42  1  0
 33 43  1  0
 34 44  1  0
 43 44  2  0
 40 45  1  0
 42 45  2  0
 31 46  1  0
 35 46  1  0
 41 46  2  0
 26 47  1  0
 42 47  1  0
 27 48  1  0
 45 48  1  0
 36 49  1  0
 43 49  1  0
 36 50  1  0
 44 50  1  0
M  END
> <Source_Id>
39676

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Berberine sulfate hydrate (JAN)""

> <Canonical_Smiles>
COC1=C(OC)C2=CN3=C(C=C2C=C1)c4cc5OCOc5cc4CC3.COC6=C(OC)C7=CN8=C(C=C7C=C6)c9cc%10OCOc%10cc9CC8

> <MMDid>
42351

> <Molecular_Formula>
C40H36N2O8

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
672.247168

$$$$

  SciTegic01210911002D

 37 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 26 32  1  1
 27 33  1  1
 28 34  1  1
 29 35  1  1
 30 36  2  0
 30 37  1  0
M  END
> <Source_Id>
39677

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium glubionate (USAN/INN)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
42352

> <Molecular_Formula>
C18H34O19

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
554.169435

$$$$

  SciTegic01210911002D

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  8  1  0
  6  9  1  0
  3 10  1  0
  7 10  1  0
  8 11  1  0
  9 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  1
  5 16  1  1
  6 17  1  1
  7 18  1  1
  8 19  1  1
  9 20  1  1
 11 21  2  0
 11 22  1  0
  4 23  1  0
 12 23  1  0
 10 24  1  1
 12 24  1  1
 25 27  1  0
 28 26  1  1
 28 29  1  0
 29 30  1  0
 31 32  1  0
 30 33  1  0
 27 34  1  0
 31 34  1  0
 32 35  1  0
 33 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  1
 29 40  1  1
 30 41  1  1
 31 42  1  1
 32 43  1  1
 33 44  1  1
 35 45  2  0
 35 46  1  0
 28 47  1  0
 36 47  1  0
 34 48  1  1
 36 48  1  1
M  END
> <Source_Id>
39678

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium lactobionate (USP)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)O.OC[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C(=O)O

> <MMDid>
42353

> <Molecular_Formula>
C24H44O24

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
24

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
716.22226

$$$$

  SciTegic01210911002D

 16 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  1  4  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
 10 11  1  0
  9 12  1  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 13 16  1  0
M  END
> <Source_Id>
39679

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium levulinate (USP)""

> <Canonical_Smiles>
CC(=O)CCC(=O)O.CC(=O)CCC(=O)O

> <MMDid>
42354

> <Molecular_Formula>
C10H16O6

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
232.09469

$$$$

  SciTegic01210911002D

 30 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  6  1  0
  7  8  1  0
  1  9  1  0
  2  9  1  0
  5  9  1  0
  7  9  1  0
  4 10  1  0
  8 10  2  0
  5 11  1  0
  6 12  2  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 18 19  1  0
 18 21  1  0
 22 23  1  0
 16 24  1  0
 17 24  1  0
 20 24  1  0
 22 24  1  0
 19 25  1  0
 23 25  2  0
 20 26  1  0
 21 27  2  0
 21 28  1  0
 22 29  1  0
 23 30  1  0
M  END
> <Source_Id>
39680

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium pantothenate, racemic (USP)""

> <Canonical_Smiles>
CC(C)(CO)C(O)C(=NCCC(=O)O)O.CC(C)(CO)C(O)C(=NCCC(=O)O)O

> <MMDid>
42355

> <Molecular_Formula>
C18H34N2O10

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
438.221348

$$$$

  SciTegic01210911002D

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  1
  2  8  1  1
  3  9  1  1
  4 10  1  1
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
M  END
> <Source_Id>
39681

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium saccharate (USP)""

> <Canonical_Smiles>
O[C@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O)C(=O)O

> <MMDid>
42356

> <Molecular_Formula>
C6H10O8

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.03757

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  1  5  1  0
  2  5  1  0
  3  5  1  0
  4  5  1  0
M  END
> <Source_Id>
39682

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium silicate (NF)""

> <Canonical_Smiles>
O[Si](O)(O)O

> <MMDid>
42357

> <Molecular_Formula>
H4O4Si

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.987887

$$$$

  SciTegic01210911002D

 56 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  1  0
  3  5  1  0
  6  8  1  0
  7  9  1  0
  1 14  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
  2 18  1  0
  3 18  1  0
 10 18  1  0
  4 19  1  0
  6 19  1  0
 11 19  1  0
  5 20  1  0
  7 20  1  0
 12 20  1  0
  8 21  1  0
  9 21  1  0
 13 21  1  0
 14 22  1  0
 15 23  2  0
 15 24  1  0
 16 25  2  0
 16 26  1  0
 17 27  2  0
 17 28  1  0
 30 32  1  0
 31 33  1  0
 34 36  1  0
 35 37  1  0
 29 42  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 30 46  1  0
 31 46  1  0
 38 46  1  0
 32 47  1  0
 34 47  1  0
 39 47  1  0
 33 48  1  0
 35 48  1  0
 40 48  1  0
 36 49  1  0
 37 49  1  0
 41 49  1  0
 42 50  1  0
 43 51  2  0
 43 52  1  0
 44 53  2  0
 44 54  1  0
 45 55  2  0
 45 56  1  0
M  END
> <Source_Id>
39683

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calteridol calcium (USAN)""

> <Canonical_Smiles>
CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2

> <MMDid>
42358

> <Molecular_Formula>
C34H64N8O14

> <H_Count>
64

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
8

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
808.454202

$$$$

  SciTegic01210911002D

 41 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
  1 17  1  0
  3 17  1  0
  9 17  1  0
  2 18  1  0
  5 18  1  0
 10 18  1  0
  4 19  1  0
  7 19  1  0
 11 19  1  0
  6 20  1  0
  8 20  1  0
 12 20  1  0
 13 21  2  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  2  0
 16 28  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
 29 36  1  0
 30 36  1  0
 31 37  1  0
 32 38  1  1
 33 39  1  1
 34 40  1  1
 35 41  1  1
M  END
> <Source_Id>
39687

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meglumine gadoterate (JAN)""

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

> <MMDid>
42359

> <Molecular_Formula>
C23H45N5O13

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
5

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
599.30139

$$$$

  SciTegic01210911002D

 57 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  2 10  1  0
  3 10  1  0
  4 11  1  0
  9 11  2  0
  6 12  1  0
  8 12  2  0
 10 12  1  0
  7 13  2  0
 11 13  1  0
  8 14  1  0
 13 14  1  0
  9 15  1  0
 14 15  2  0
 15 19  1  0
 16 19  1  0
 17 19  2  0
 18 19  2  0
 20 23  1  0
 24 25  2  0
 24 26  1  0
 21 29  1  0
 22 29  1  0
 23 30  1  0
 28 30  2  0
 25 31  1  0
 27 31  2  0
 29 31  1  0
 26 32  2  0
 30 32  1  0
 27 33  1  0
 32 33  1  0
 28 34  1  0
 33 34  2  0
 34 38  1  0
 35 38  1  0
 36 38  2  0
 37 38  2  0
 39 42  1  0
 43 44  2  0
 43 45  1  0
 40 48  1  0
 41 48  1  0
 42 49  1  0
 47 49  2  0
 44 50  1  0
 46 50  2  0
 48 50  1  0
 45 51  2  0
 49 51  1  0
 46 52  1  0
 51 52  1  0
 47 53  1  0
 52 53  2  0
 53 57  1  0
 54 57  1  0
 55 57  2  0
 56 57  2  0
M  END
> <Source_Id>
39689

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Egualen sodium hydrate (JAN)""

> <Canonical_Smiles>
CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)O.CCc3cc(c4cc(cccc34)C(C)C)S(=O)(=O)O.CCc5cc(c6cc(cccc56)C(C)C)S(=O)(=O)O

> <MMDid>
42360

> <Molecular_Formula>
C45H54O9S3

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
45

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
834.292998

$$$$

  SciTegic01210911002D

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
M  END
> <Source_Id>
39692

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carbaspirin calcium (USAN)""

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc2ccccc2C(=O)O.NC(=N)O

> <MMDid>
42361

> <Molecular_Formula>
C19H20N2O9

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
2

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.116883

$$$$

  SciTegic01210911002D

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  5  1  0
  3  5  1  0
  4  6  1  0
  5  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  6 17  2  0
  7 17  1  1
 12 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 12 21  1  0
 20 21  1  0
  8 22  1  0
  9 22  1  0
 10 22  1  0
  6 23  1  0
  9 24  2  0
 11 25  2  0
 11 26  1  0
  2 27  1  0
 10 27  1  1
  3 28  1  0
 12 28  1  0
  4 29  1  0
 13 29  1  0
M  END
> <Source_Id>
39699

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cefazaflur sodium (USAN)""

> <Canonical_Smiles>
Cn1nnnc1SCC2=C(N3[C@@H](SC2)[C@@H](N=C(O)CSC(F)(F)F)C3=O)C(=O)O

> <MMDid>
42362

> <Molecular_Formula>
C13H13F3N6O4S3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
6

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
3

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
470.0112516

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 18 22  2  0
 19 22  1  0
 21 23  1  0
 20 24  1  0
 22 24  1  0
 23 25  1  0
 23 26  2  0
M  END
> <Source_Id>
39703

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cetaben sodium (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)O

> <MMDid>
42363

> <Molecular_Formula>
C23H39NO2

> <H_Count>
39

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
361.298079

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 25  2  0
 22 25  1  0
 24 25  1  0
  2 26  1  0
  3 26  1  0
 23 26  1  0
 24 26  1  0
M  END
> <Source_Id>
39704

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cetalkonium chloride (USAN/INN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN(C)(C)Cc1ccccc1

> <MMDid>
42364

> <Molecular_Formula>
C25H46N

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.363024

$$$$

  SciTegic01210911002D

110108  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 11 14  2  0
  7 15  1  0
  5 16  1  0
  9 17  1  0
 11 18  1  0
 15 19  2  0
 15 20  2  0
 21 23  1  0
 22 24  2  0
 21 26  2  0
 22 26  1  0
 23 27  2  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 28 29  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 28 34  1  0
 31 34  2  0
 27 35  1  0
 25 36  1  0
 29 37  1  0
 31 38  1  0
 35 39  2  0
 35 40  2  0
 41 43  1  0
 42 44  2  0
 41 46  2  0
 42 46  1  0
 43 47  2  0
 44 47  1  0
 45 48  1  0
 46 49  1  0
 48 49  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
 48 54  1  0
 51 54  2  0
 47 55  1  0
 45 56  1  0
 49 57  1  0
 51 58  1  0
 55 59  2  0
 55 60  2  0
 61 63  1  0
 62 64  2  0
 61 66  2  0
 62 66  1  0
 63 67  2  0
 64 67  1  0
 65 68  1  0
 66 69  1  0
 68 69  1  0
 70 71  1  0
 70 72  1  0
 70 73  1  0
 68 74  1  0
 71 74  2  0
 67 75  1  0
 65 76  1  0
 69 77  1  0
 71 78  1  0
 75 79  2  0
 75 80  2  0
 83 84  1  0
 83 86  1  0
 87 88  1  0
 81 89  1  0
 82 89  1  0
 85 89  1  0
 87 89  1  0
 84 90  1  0
 88 90  2  0
 85 91  1  0
 86 92  2  0
 86 93  1  0
 87 94  1  1
 88 95  1  0
 98 99  1  0
 98101  1  0
102103  1  0
 96104  1  0
 97104  1  0
100104  1  0
102104  1  0
 99105  1  0
103105  2  0
100106  1  0
101107  2  0
101108  1  0
102109  1  1
103110  1  0
M  END
> <Source_Id>
39707

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Chloramphenicol pantothenate complex (USAN/INN)""

> <Canonical_Smiles>
CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.CC(C)(CO)[C@H](O)C(=NCCC(=O)O)O.OCC(N=C(O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O.OCC(N=C(O)C(Cl)Cl)C(O)c2ccc(cc2)N(=O)=O.OCC(N=C(O)C(Cl)Cl)C(O)c3ccc(cc3)N(=O)=O.OCC(N=C(O)C(Cl)C
l)C(O)c4ccc(cc4)N(=O)=O

> <MMDid>
42365

> <Molecular_Formula>
C62H82Cl8N10O30

> <H_Count>
82

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
62

> <N_Count>
10

> <O_Count>
30

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
8

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1726.27066168

$$$$

  SciTegic01210911002D

 52 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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  3  4  1  0
  4  5  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
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  8 16  2  0
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 22  2  1  1
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 47 51  2  0
 47 52  1  0
M  END
> <Source_Id>
39715

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ciprostene calcium (USAN)""

> <Canonical_Smiles>
CCCCC[C@@H](O)\C=C\[C@@H]1[C@@H](O)C[C@]2(C)C\C(=C/CCCC(=O)O)\C[C@@H]12.CCCCC[C@@H](O)\C=C\[C@@H]3[C@@H](O)C[C@]4(C)C\C(=C/CCCC(=O)O)\C[C@@H]34

> <MMDid>
42366

> <Molecular_Formula>
C44H72O8

> <H_Count>
72

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
728.52272

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  6  7  1  0
  9  8  1  1
  4 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 10 15  2  0
 10 16  1  0
 14 16  2  0
  5 17  1  0
 13 17  1  1
 14 17  1  0
  1 18  1  0
  2 18  1  0
  3 18  1  0
  6 18  1  0
 11 19  1  1
 12 20  1  1
 14 21  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 28  1  0
 22 30  2  0
 23 30  1  0
 26 30  1  0
 29 30  1  0
 24 31  2  0
 25 31  1  0
 27 31  1  0
 29 31  1  0
M  END
> <Source_Id>
39716

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Citicoline sodium (USAN)""

> <Canonical_Smiles>
CN(C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N2C=CC(=N)N=C2O

> <MMDid>
42367

> <Molecular_Formula>
C14H27N4O11P2

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
489.11516

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  6  1  0
  5  7  2  0
  4 12  2  0
  5 12  1  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
  6 14  2  0
  7 14  1  0
  8 15  2  0
  2 16  1  0
  3 17  2  0
  8 18  1  0
 15 19  1  0
 16 19  2  0
 17 19  1  0
 18 20  2  0
  9 21  3  0
 20 22  1  0
 20 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
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 15 27  1  0
 10 28  1  0
 14 28  1  0
 11 29  1  0
 16 29  1  0
 17 30  1  0
 18 30  1  0
M  END
> <Source_Id>
39727

> <Source>
Internal

> <InChIConvertWarning>
 Problems/mismatches: Mobile-H( Hydrogens: Locations or number; Mobile-H groups: Missing, Attachment points)

> <InChIConvertWarningFlags>
0
274
0
0

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cromitrile sodium (USAN)""

> <Canonical_Smiles>
OC(COc1ccc(cc1)C#N)COc2cccc3OC(=C4N=NN=N4)C=C(O)c23

> <MMDid>
42368

> <Molecular_Formula>
C20H15N5O5

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
405.10732

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  3  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  2  0
  8 12  2  0
 10 12  1  0
  9 13  1  0
 11 13  1  0
  9 14  2  0
 12 14  1  0
  8 15  1  0
 13 15  2  0
 10 16  1  0
 14 17  2  0
 15 18  2  0
  1 19  1  0
 11 19  1  0
 21 23  2  0
 22 24  2  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  2  0
 26 30  2  0
 27 31  2  0
 29 31  1  0
 28 32  1  0
 30 32  1  0
 28 33  2  0
 31 33  1  0
 27 34  1  0
 32 34  2  0
 29 35  1  0
 33 36  2  0
 34 37  2  0
 20 38  1  0
 30 38  1  0
M  END
> <Source_Id>
39728

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cuprimyxin (USAN/INN)""

> <Canonical_Smiles>
COc1cccc2c1n(=O)c3cccc(O)c3n2=O.COc4cccc5c4n(=O)c6cccc(O)c6n5=O

> <MMDid>
42369

> <Molecular_Formula>
C26H20N4O8

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
516.128116

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  2  0
 11 12  1  0
  1 14  1  0
  7 15  2  0
  8 15  1  0
 13 15  1  0
  9 16  2  0
 10 16  1  0
  5 17  2  0
  6 17  1  0
 11 18  1  0
 14 18  2  0
 12 19  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
 17 22  1  0
 18 24  1  0
 22 24  2  0
 21 25  2  0
 23 25  1  0
 19 26  2  0
 21 27  1  0
 23 28  2  0
 14 29  1  0
 22 29  1  0
 20 30  1  0
 23 30  1  0
M  END
> <Source_Id>
39734

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Darglitazone sodium (USAN)""

> <Canonical_Smiles>
Cc1oc(nc1CCC(=O)c2ccc(CC3SC(=O)N=C3O)cc2)c4ccccc4

> <MMDid>
42370

> <Molecular_Formula>
C23H20N2O4S

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
420.114379

$$$$

  SciTegic01210911002D

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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  1  3  2  0
  2  4  2  0
  5  8  1  0
  9  6  1  1
  8  9  1  0
 10  7  1  1
  1 11  1  0
  2 12  1  0
  5 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 11 19  2  0
 11 20  1  0
 17 20  2  0
 12 21  2  0
 18 21  1  0
  3 22  1  0
 13 22  1  1
 17 22  1  0
  4 23  1  0
 16 23  1  1
 18 23  1  0
  8 24  1  1
 12 25  1  0
 14 26  1  1
 15 27  1  1
 17 28  1  0
 18 29  2  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 13 40  1  0
 10 41  1  0
 16 41  1  0
 30 45  1  0
 31 45  2  0
 38 45  1  0
 42 45  1  0
 32 46  1  0
 33 46  2  0
 39 46  1  0
 43 46  1  0
 34 47  1  0
 35 47  2  0
 42 47  1  0
 44 47  1  0
 36 48  1  0
 37 48  2  0
 43 48  1  0
 44 48  1  0
M  END
> <Source_Id>
39739

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Denufosol tetrasodium (USAN)""

> <Canonical_Smiles>
O[C@@H]1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)O)N4C=CC(=N)N=C4O

> <MMDid>
42371

> <Molecular_Formula>
C18H27N5O21P4

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
773.014908

$$$$

  SciTegic01210911002D

 58 62  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 15  1  1  1
 14 15  1  0
  8 16  2  0
  9 16  1  0
 10 17  2  0
 11 17  1  0
 12 18  1  0
 13 18  1  0
 12 19  1  0
 15 20  1  0
 19 21  1  1
 16 22  1  0
 13 23  1  0
 19 23  1  0
 20 23  1  0
 20 24  2  0
 21 25  2  0
 21 26  1  0
 22 27  2  0
 14 28  1  0
 22 28  1  0
 17 29  1  0
 18 29  1  1
 31 33  2  0
 31 34  1  0
 32 35  2  0
 32 36  1  0
 33 37  1  0
 34 38  2  0
 35 39  1  0
 36 40  2  0
 44 30  1  1
 43 44  1  0
 37 45  2  0
 38 45  1  0
 39 46  2  0
 40 46  1  0
 41 47  1  0
 42 47  1  0
 41 48  1  0
 44 49  1  0
 48 50  1  1
 45 51  1  0
 42 52  1  0
 48 52  1  0
 49 52  1  0
 49 53  2  0
 50 54  2  0
 50 55  1  0
 51 56  2  0
 43 57  1  0
 51 57  1  0
 46 58  1  0
 47 58  1  1
M  END
> <Source_Id>
39757

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Zofenopril calcium (USAN)""

> <Canonical_Smiles>
C[C@@H](CSC(=O)c1ccccc1)C(=O)N2C[C@@H](C[C@@H]2C(=O)O)Sc3ccccc3.C[C@@H](CSC(=O)c4ccccc4)C(=O)N5C[C@@H](C[C@@H]5C(=O)O)Sc6ccccc6

> <MMDid>
42372

> <Molecular_Formula>
C44H46N2O8S4

> <H_Count>
46

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
858.213702

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8  9  1  0
  6 13  2  0
  7 13  1  0
 14  8  1  1
 10 14  1  0
 15  9  1  1
 11 15  1  0
 10 16  1  0
 11 16  1  0
 12 17  1  0
 13 17  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 14 19  1  0
 15 19  1  0
 12 20  1  0
 18 21  2  0
 16 22  1  0
 18 22  1  0
M  END
> <Source_Id>
39765

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Atropine methylbromide (JAN)""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <MMDid>
42373

> <Molecular_Formula>
C18H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.191269

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  2  0
  4  8  1  0
  5 10  2  0
  6 10  1  0
  7 11  1  0
  9 11  2  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 13  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 13 18  2  0
 14 21  1  0
 17 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
39766

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Diflumidone sodium (USAN)""

> <Canonical_Smiles>
FC(F)S(=O)(=O)Nc1cccc(c1)C(=O)c2ccccc2

> <MMDid>
42374

> <Molecular_Formula>
C14H11F2NO3S

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
3

> <F_Count>
2

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
311.0427714

$$$$

  SciTegic01210911002D

 62 64  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  7  8  2  0
  9 10  1  0
 15  2  1  1
 11 15  1  0
 12 15  1  0
 16  3  1  1
  7 16  1  0
  8 17  1  0
 11 17  2  0
  9 18  1  0
 13 18  1  0
 13 19  1  0
 14 19  1  0
 20 10  1  1
 16 20  1  0
 12 21  1  0
 14 22  1  0
 23 17  1  1
 20 23  1  0
 21 23  1  0
  4 25  1  0
  5 25  1  0
  6 25  1  0
 24 25  1  0
 18 26  1  1
 19 27  1  1
 22 28  2  0
 22 29  1  0
 24 30  2  0
 21 31  1  1
 24 31  1  0
 32 37  1  0
 38 39  2  0
 40 41  1  0
 46 33  1  1
 42 46  1  0
 43 46  1  0
 47 34  1  1
 38 47  1  0
 39 48  1  0
 42 48  2  0
 40 49  1  0
 44 49  1  0
 44 50  1  0
 45 50  1  0
 51 41  1  1
 47 51  1  0
 43 52  1  0
 45 53  1  0
 54 48  1  1
 51 54  1  0
 52 54  1  0
 35 56  1  0
 36 56  1  0
 37 56  1  0
 55 56  1  0
 49 57  1  1
 50 58  1  1
 53 59  2  0
 53 60  1  0
 55 61  2  0
 52 62  1  1
 55 62  1  0
M  END
> <Source_Id>
39767

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tenivastatin calcium (USAN)""

> <Canonical_Smiles>
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@H]12.CCC(C)(C)C(=O)O[C@@H]3C[C@H](C)C=C4C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@H]34

> <MMDid>
42375

> <Molecular_Formula>
C50H80O12

> <H_Count>
80

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
50

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
872.56498

$$$$

  SciTegic01210911002D

 42 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  5  7  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 13 14  2  0
  3 16  1  0
 15 17  1  0
  9 21  2  0
 10 21  1  0
 15 21  1  0
 11 22  1  0
 18 22  2  0
 13 23  1  0
 20 23  2  0
 12 24  2  0
 18 24  1  0
 25  4  1  1
 22 25  1  0
 19 26  1  0
 14 27  1  0
 25 28  1  0
 26 28  2  0
 28 29  1  0
 30 16  1  1
 17 30  1  0
 19 30  1  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 20 35  1  0
 27 35  2  0
 24 36  1  0
 26 37  1  0
 29 38  2  0
 29 41  1  0
 30 41  1  0
 27 42  1  0
 36 42  1  0
 39 42  2  0
 40 42  2  0
M  END
> <Source_Id>
39773

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tipranavir disodium (USAN)""

> <Canonical_Smiles>
CCC[C@@]1(CCc2ccccc2)CC(=C([C@@H](CC)c3cccc(NS(=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O

> <MMDid>
42376

> <Molecular_Formula>
C31H33F3N2O5S

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
2

> <O_Count>
5

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.2062286

$$$$

  SciTegic01210911002D

 49 52  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  3  2  0
  2  4  2  0
  7  5  1  1
  8  6  1  1
  1  9  1  0
  2 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
  9 19  2  0
 17 19  1  0
 10 20  2  0
 18 20  1  0
  3 21  1  0
 15 21  1  1
 17 21  1  0
  4 22  1  0
 16 22  1  1
 18 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  1
 12 26  1  1
 13 27  1  1
 14 28  1  1
 17 29  2  0
 18 30  2  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 15 41  1  0
  8 42  1  0
 16 42  1  0
 31 46  1  0
 32 46  2  0
 39 46  1  0
 43 46  1  0
 33 47  1  0
 34 47  2  0
 40 47  1  0
 44 47  1  0
 35 48  1  0
 36 48  2  0
 43 48  1  0
 45 48  1  0
 37 49  1  0
 38 49  2  0
 44 49  1  0
 45 49  1  0
M  END
> <Source_Id>
39777

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Diquafosol sodium (JAN)""

> <Canonical_Smiles>
O[C@@H]1[C@H](O)[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)O)N4C=CC(=NC4=O)O

> <MMDid>
42377

> <Molecular_Formula>
C18H26N4O23P4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
789.993839

$$$$

  SciTegic01210911002D

 32 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 Si  0  0
  1  7  1  0
  2  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
  3 28  1  0
 24 28  1  0
 25 28  1  0
 26 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 27 32  1  0
 29 32  1  0
 30 32  1  0
 31 32  1  0
M  END
> <Source_Id>
39778

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Disiquonium chloride (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCN(C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC

> <MMDid>
42378

> <Molecular_Formula>
C27H60NO3Si

> <H_Count>
60

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
1

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.434246

$$$$

  SciTegic01210911002D

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  4  8  1  0
  7  8  1  0
  5  9  1  0
  6  9  2  0
  6 10  1  0
  8 10  2  0
  1 11  1  0
  2 11  1  0
  3 11  1  0
  7 12  2  0
 11 12  1  0
 12 13  2  0
  9 20  1  0
 14 20  1  0
 15 20  2  0
 16 20  2  0
 10 21  1  0
 17 21  1  0
 18 21  2  0
 19 21  2  0
M  END
> <Source_Id>
39779

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Disufenton sodium (USAN/INN)""

> <Canonical_Smiles>
CC(C)(C)\N(\=O)=C\c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42379

> <Molecular_Formula>
C11H15NO7S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.028996

$$$$

  SciTegic01210911002D

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  6  1  0
  5  6  1  0
  4  7  1  0
  6  7  1  0
  5  8  2  0
  5  9  1  0
M  END
> <Source_Id>
39780

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ditiocade sodium (USAN)""

> <Canonical_Smiles>
CCON(CC)C(=S)S

> <MMDid>
42380

> <Molecular_Formula>
C5H11NOS2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
165.028206

$$$$

  SciTegic01210911002D

 56 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  9 11  1  0
 10 12  1  0
  7 16  1  0
 11 16  1  0
 14 16  1  0
  8 17  1  0
 12 17  1  0
 15 17  1  0
 13 18  1  0
 13 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 14 26  1  0
 19 26  1  0
 15 27  1  0
 20 27  1  0
 18 28  1  0
 23 28  1  0
 24 28  2  0
 25 28  2  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  1  0
 33 37  1  0
 34 38  1  0
 37 39  1  0
 38 40  1  0
 35 44  1  0
 39 44  1  0
 42 44  1  0
 36 45  1  0
 40 45  1  0
 43 45  1  0
 41 46  1  0
 41 47  1  0
 46 48  1  0
 47 49  2  0
 48 50  2  0
 42 54  1  0
 47 54  1  0
 43 55  1  0
 48 55  1  0
 46 56  1  0
 51 56  1  0
 52 56  2  0
 53 56  2  0
M  END
> <Source_Id>
39781

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Docusate calcium (USP)""

> <Canonical_Smiles>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

> <MMDid>
42381

> <Molecular_Formula>
C40H76O14S2

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
844.467652

$$$$

  SciTegic01210911002D

112121  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  5  2  0
  4  6  1  0
  7  1  1  1
  5  8  1  0
  7  8  1  0
  6  9  2  0
  7 10  1  0
  8 11  2  0
  9 11  1  0
 10 12  1  1
 14 15  1  1
 11 16  1  0
 12 16  1  0
 10 17  1  0
 14 17  1  0
 13 18  2  0
 15 18  1  0
 12 19  2  0
 13 20  1  0
 13 21  1  0
 14 22  1  0
 19 22  1  0
 20 22  1  0
 21 23  2  0
  2 24  1  0
  3 24  1  0
 15 24  1  1
  9 25  1  0
 16 26  2  0
 17 27  1  1
 18 28  1  0
 19 29  1  0
 20 30  2  0
 21 31  1  0
 22 32  1  1
 36 37  2  0
 36 38  1  0
 39 33  1  1
 37 40  1  0
 39 40  1  0
 38 41  2  0
 39 42  1  0
 40 43  2  0
 41 43  1  0
 42 44  1  1
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 44 48  1  0
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 45 50  2  0
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 45 52  1  0
 45 53  1  0
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 51 61  1  0
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 53 63  1  0
 54 64  1  1
 68 69  2  0
 68 70  1  0
 71 65  1  1
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 73 75  1  0
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 85 87  2  0
 66 88  1  0
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 81 91  1  1
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 83 93  1  0
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 97109  1  0
 98109  2  0
105109  1  0
106109  1  0
 99110  1  0
100110  2  0
105110  1  0
107110  1  0
101111  1  0
102111  2  0
106111  1  0
108111  1  0
103112  1  0
104112  2  0
107112  1  0
108112  1  0
M  END
> <Source_Id>
39785

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Doxycycline fosfatex (USAN)""

> <Canonical_Smiles>
C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O.C[C@H]5[C@@H]6[C@@H](O)[C@@H]7[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]7(O)C(=C6C(=O)c8c(O)cccc58)O)O.C[C@H]9[
C@@H]%10[C@@H](O)[C@@H]%11[C@@H](N(C)C)C(=C(C(=N)O)C(=O)[C@@]%11(O)C(=C%10C(=O)c%12c(O)cccc9%12)O)O.OP%13(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O%13

> <MMDid>
42382

> <Molecular_Formula>
C66H76N6O36P4

> <H_Count>
76

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
6

> <O_Count>
36

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
4

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1652.325132

$$$$

  SciTegic01210911002D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  2  0
  9 11  1  0
 10 12  2  0
  1 14  1  0
  5 15  2  0
  6 15  1  0
  7 16  1  0
 13 16  1  0
 10 17  1  0
  9 18  1  0
 14 18  2  0
  8 19  1  0
 17 19  2  0
 13 20  1  0
 16 21  2  0
 17 21  1  0
 20 22  1  0
 15 23  1  0
 18 25  1  0
 23 25  2  0
 22 26  2  0
 24 26  1  0
 22 27  1  0
 24 28  2  0
 11 29  1  0
 19 29  1  0
 14 30  1  0
 23 30  1  0
 12 31  1  0
 21 31  1  0
 20 32  1  0
 24 32  1  0
M  END
> <Source_Id>
39788

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Edaglitazone sodium (USAN)""

> <Canonical_Smiles>
Cc1oc(nc1CCOc2ccc(CC3SC(=O)N=C3O)c4sccc24)c5ccccc5

> <MMDid>
42383

> <Molecular_Formula>
C24H20N2O4S2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
464.08645

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  7 11  1  0
  9 11  2  0
 10 11  1  0
  8 12  2  0
  9 12  1  0
  2 13  1  0
  3 13  1  0
  5 13  1  0
 10 13  1  0
  4 14  1  0
 12 14  1  0
M  END
> <Source_Id>
39798

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Emilium tosylate (USAN)""

> <Canonical_Smiles>
CCN(C)(C)Cc1cccc(OC)c1

> <MMDid>
42384

> <Molecular_Formula>
C12H20NO

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
194.154489

$$$$

  SciTegic01210911002D

 25 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  7  8  1  0
  6  9  2  0
  4 13  2  0
  5 13  1  0
 11 13  1  0
  6 14  1  0
 10 14  2  0
 12 14  1  0
  7 15  1  0
 10 15  1  0
  8 16  1  0
 16 11  1  1
  9 17  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 21  2  0
 20 21  1  0
 19 22  1  0
 20 23  2  0
 16 24  1  0
 17 24  1  0
 18 25  1  0
 20 25  1  0
M  END
> <Source_Id>
39801

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Englitazone sodium (USAN)""

> <Canonical_Smiles>
OC1=NC(=O)SC1Cc2ccc3O[C@H](Cc4ccccc4)CCc3c2

> <MMDid>
42385

> <Molecular_Formula>
C20H19NO3S

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.108565

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  1  0
  1  7  1  0
  2  7  1  0
  5  7  1  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  3 10  1  0
  4 10  1  0
 11 12  1  0
 11 13  1  0
 12 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  1  0
 14 17  2  0
 14 18  1  0
 15 19  2  0
 15 20  1  0
M  END
> <Source_Id>
39802

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Enloplatin (USAN/INN)""

> <Canonical_Smiles>
NCC1(CN)CCOCC1.OC(=O)C2(CCC2)C(=O)O

> <MMDid>
42386

> <Molecular_Formula>
C13H24N2O5

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.168523

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  3  2  0
  1  4  2  0
  5  6  1  0
  1  9  1  0
  7  9  2  0
  2 10  1  0
  8 10  2  0
  5 11  1  0
  7 12  1  0
  3 13  1  0
  8 14  1  0
 13 14  2  0
  4 15  1  0
 12 15  2  0
 11 16  2  0
 12 16  1  0
 11 17  1  0
  9 18  1  0
 13 19  1  0
 14 20  1  0
 10 21  1  0
 17 21  2  0
 16 22  1  0
 17 23  1  0
  6 26  1  0
 15 26  1  0
 24 26  2  0
 25 26  2  0
M  END
> <Source_Id>
39803

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Enolicam sodium (USAN)""

> <Canonical_Smiles>
OC(=Nc1ccc(Cl)c(Cl)c1)C2=C(O)c3cc(Cl)ccc3S(=O)(=O)CC2

> <MMDid>
42387

> <Molecular_Formula>
C17H12Cl3NO4S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
3

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.95526313

$$$$

  SciTegic01210911002D

 27 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  8  1  0
  7  9  2  0
 10 11  1  0
 12 13  1  0
 14 15  1  0
  6 17  2  0
  7 17  1  0
  8 18  2  0
  9 18  1  0
  1 19  1  0
  2 19  1  0
  3 19  1  0
 16 19  1  0
  4 20  1  0
  5 20  1  0
 16 20  1  0
 17 20  1  0
 10 24  1  0
 12 24  1  0
 11 25  1  0
 14 25  1  0
 13 26  1  0
 18 26  1  0
 15 27  1  0
 21 27  1  0
 22 27  2  0
 23 27  2  0
M  END
> <Source_Id>
39805

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Entsufon sodium (USAN)""

> <Canonical_Smiles>
CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)O)cc1

> <MMDid>
42388

> <Molecular_Formula>
C20H34O6S

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
402.207611

$$$$

  SciTegic01210911002D

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2 10  1  0
  4 10  1  0
  5 10  2  0
  6 10  2  0
  3 11  1  0
  7 11  1  0
  8 11  2  0
  9 11  2  0
M  END
> <Source_Id>
39810

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Eprodisate disodium (USAN)""

> <Canonical_Smiles>
OS(=O)(=O)CCCS(=O)(=O)O

> <MMDid>
42389

> <Molecular_Formula>
C3H8O6S2

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
203.976232

$$$$

  SciTegic01210911002D

 89 90  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
 24 35  1  0
 18 36  1  0
 33 37  1  0
 34 38  1  0
 35 39  1  0
 37 40  1  0
 36 41  1  0
 38 42  1  0
 39 43  1  0
 40 44  1  0
 41 45  1  0
 42 46  1  0
 43 48  1  0
 47 49  1  0
 44 53  1  0
 50 53  1  0
 54 45  1  1
 47 54  1  0
 55 52  1  1
 56 51  1  1
 46 57  1  0
 50 58  1  0
 55 61  1  0
 56 62  1  0
 59 63  1  0
 61 63  1  0
 60 64  1  0
 62 64  1  0
 60 65  1  0
 59 66  1  0
 57 67  2  0
 60 67  1  1
 58 68  2  0
 59 68  1  1
 53 69  2  0
 57 70  1  0
 58 71  1  0
 61 72  1  1
  5 79  1  0
 51 79  1  0
  6 80  1  0
 54 80  1  0
 48 81  1  0
 63 81  1  1
 49 82  1  0
 64 82  1  1
 52 83  1  0
 65 83  1  1
 55 84  1  0
 66 84  1  0
 56 85  1  0
 65 85  1  0
 62 86  1  1
 66 87  1  1
 73 88  1  0
 74 88  1  0
 75 88  2  0
 86 88  1  0
 76 89  1  0
 77 89  1  0
 78 89  2  0
 87 89  1  0
M  END
> <Source_Id>
39811

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Eritoran tetrasodium (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=N[C@@H]1[C@H](OP(=O)(O)O)O[C@@H](CO[C@H]2O[C@@H](COC)[C@H](OP(=O)(O)O)[C@@H](OCC[C@H](CCCCCCC)OC)[C@@H]2N=C(O)CCCCCCCCC\C=C/CCCCCC)[C@H](O)[C@H]1OCCCCCCCCCC)O

> <MMDid>
42390

> <Molecular_Formula>
C66H126N2O19P2

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1312.843007

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 F   0  0
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    0.0000    0.0000    0.0000 F   0  0
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    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  4  5  2  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  2 14  1  0
 11 14  2  0
 11 15  1  0
 12 15  2  0
  7 16  2  0
  8 17  2  0
  9 18  2  0
 17 18  1  0
 12 19  1  0
 10 20  2  0
 16 20  1  0
 15 21  1  0
 16 21  1  0
 21 22  2  0
 14 23  1  0
 19 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 22 29  1  0
 24 30  2  0
 24 31  1  0
 13 34  1  0
 19 34  1  0
 13 35  1  0
 23 35  1  0
 20 36  1  0
 29 36  1  0
 32 36  2  0
 33 36  2  0
M  END
> <Source_Id>
39831

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fandosentan potassium (USAN)""

> <Canonical_Smiles>
CCc1cc(cc2OCOc12)C3=C(N(c4ccccc4C(F)(F)F)S(=O)(=O)c5ccccc35)C(=O)O

> <MMDid>
42391

> <Molecular_Formula>
C25H18F3NO6S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
1

> <O_Count>
6

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
517.0806946

$$$$

  SciTegic01210911002D

 35 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  2  0
  2  6  1  0
  3  7  2  0
  5  8  2  0
  9 10  2  0
  2 17  2  0
  3 17  1  0
  1 18  1  0
 15 18  1  0
  4 19  1  0
 11 19  2  0
  5 20  1  0
 12 20  2  0
  6 21  2  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 18 23  2  0
 12 24  1  0
 22 24  2  0
 13 25  1  0
 17 25  1  0
 14 26  1  0
 22 26  1  0
 19 27  1  0
 20 28  1  0
 23 29  1  0
 24 30  1  0
 21 31  1  0
  9 32  1  0
 13 32  1  0
 16 32  2  0
 10 33  1  0
 14 33  1  0
 16 33  1  0
 25 34  2  0
 15 35  1  0
 26 35  1  0
M  END
> <Source_Id>
39842

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fludazonium chloride (USAN/INN)""

> <Canonical_Smiles>
Fc1ccc(cc1)C(=O)CN2=CN(CC(OCc3ccc(Cl)cc3Cl)c4ccc(Cl)cc4Cl)C=C2

> <MMDid>
42392

> <Molecular_Formula>
C26H20Cl4FN2O2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
2

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
551.02629204

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  6  1  0
  4  7  1  1
  5  8  1  1
  6  9  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 18  1  0
 10 19  1  0
 11 19  1  0
 12 19  2  0
 16 19  1  0
 13 20  1  0
 14 20  1  0
 15 20  2  0
 17 20  1  0
M  END
> <Source_Id>
39846

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fosfructose trisodium (USAN)""

> <Canonical_Smiles>
O[C@@H]1[C@@H](O)C(O)(COP(=O)(O)O)O[C@H]1COP(=O)(O)O

> <MMDid>
42393

> <Molecular_Formula>
C6H14O12P2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
339.996054

$$$$

  SciTegic01210911002D

 19 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  6  2  0
  5  7  1  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  4 10  1  0
  6 11  1  0
  9 11  1  0
  7 12  2  0
 10 12  1  0
 11 13  2  0
 12 13  1  0
  8 17  1  0
 13 17  1  0
  8 18  1  0
 14 19  1  0
 15 19  1  0
 16 19  2  0
 18 19  1  0
M  END
> <Source_Id>
39847

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fospropofol disodium (USAN)""

> <Canonical_Smiles>
CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O

> <MMDid>
42394

> <Molecular_Formula>
C13H21O5P

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.112662

$$$$

  SciTegic01210911002D

 29 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5  8  2  0
  7  9  1  0
  7 10  2  0
 11 12  2  0
  6 13  1  0
  8 15  1  0
 14 15  1  0
  9 16  1  0
 16 11  1  1
 17 14  1  1
 10 18  1  0
 19  1  1  1
 12 19  1  0
 17 19  1  0
 13 20  1  0
 15 21  1  1
 18 22  2  0
 19 23  1  0
 16 27  1  0
 18 27  1  0
 17 28  1  0
 24 29  1  0
 25 29  1  0
 26 29  2  0
 28 29  1  0
M  END
> <Source_Id>
39848

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fostriecin sodium (USAN)""

> <Canonical_Smiles>
C[C@@](O)(\C=C\[C@@H]1CC=CC(=O)O1)[C@H](C[C@H](O)\C=C/C=C\C=C\CO)OP(=O)(O)O

> <MMDid>
42395

> <Molecular_Formula>
C19H27O9P

> <H_Count>
27

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
430.139272

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  3  4  2  0
  1  5  1  0
  3 10  1  0
  6 10  1  0
  7 10  2  0
  2 11  1  0
  6 11  1  0
  9 11  2  0
  7 12  1  0
  8 12  1  0
  4 13  1  0
 12 13  2  0
  8 14  2  0
 14 15  1  0
  5 16  2  0
  9 16  1  0
 15 17  1  0
 15 18  2  0
 13 19  1  0
 14 19  1  0
M  END
> <Source_Id>
39851

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Furegrelate sodium (USAN)""

> <Canonical_Smiles>
OC(=O)c1oc2ccc(Cc3cccnc3)cc2c1

> <MMDid>
42396

> <Molecular_Formula>
C15H11NO3

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
253.073894

$$$$

  SciTegic01210911002D

 62 60  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
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  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  1  0
  8  9  1  0
  4 16  2  0
  5 16  1  0
 14 16  1  0
 15 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 17 22  1  0
  6 23  1  0
  8 23  1  0
 10 23  1  0
  7 24  1  0
 11 24  1  0
 12 24  1  0
  9 25  1  0
 13 25  1  0
 17 25  1  0
 18 26  2  0
 18 27  1  0
 19 28  2  0
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 20 30  2  0
 20 31  1  0
 21 32  2  0
 21 33  1  0
 22 34  2  0
 22 35  1  0
 14 36  1  0
 15 36  1  0
 38 40  1  0
 39 41  1  0
 40 42  1  0
 41 43  1  0
 42 43  1  0
 37 44  1  0
 38 44  1  0
 39 45  1  0
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 41 47  1  1
 42 48  1  1
 43 49  1  1
 51 53  1  0
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 53 55  1  0
 54 56  1  0
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 50 57  1  0
 51 57  1  0
 52 58  1  0
 53 59  1  1
 54 60  1  1
 55 61  1  1
 56 62  1  1
M  END
> <Source_Id>
39852

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meglumine gadobenate (JAN)""

> <Canonical_Smiles>
CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)O

> <MMDid>
42397

> <Molecular_Formula>
C36H65N5O21

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
903.41721

$$$$

  SciTegic01210911002D

 51 53  0  0  0  0            999 V2000
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  7 24  2  0
  8 24  1  0
  9 25  2  0
 10 25  1  0
 17 26  1  0
 23 26  1  0
 11 27  1  0
 12 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 13 33  1  0
 14 33  1  0
 24 33  1  0
 25 33  1  0
 15 34  1  0
 17 34  1  0
 18 34  1  0
 16 35  1  0
 19 35  1  0
 20 35  1  0
 21 36  1  0
 22 36  1  0
 26 36  1  0
 28 37  2  0
 28 38  1  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 31 43  2  0
 31 44  1  0
 32 45  2  0
 32 46  1  0
 23 49  1  0
 27 50  1  0
 47 51  1  0
 48 51  2  0
 49 51  1  0
 50 51  1  0
M  END
> <Source_Id>
39853

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadofosveset trisodium (USAN)""

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(COP(=O)(O)OC1CCC(CC1)(c2ccccc2)c3ccccc3)N(CC(=O)O)CC(=O)O

> <MMDid>
42398

> <Molecular_Formula>
C33H44N3O14P

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
3

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
737.256094

$$$$

  SciTegic01210911002D

 37 37  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  3 16  2  0
  4 16  1  0
  9 16  1  0
  9 17  1  0
 10 17  1  0
  5 18  2  0
  6 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
  7 24  1  0
 10 24  1  0
 11 24  1  0
  8 25  1  0
 12 25  1  0
 13 25  1  0
 14 26  1  0
 15 26  1  0
 17 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  2  0
 21 32  1  0
 22 33  2  0
 22 34  1  0
 23 35  2  0
 23 36  1  0
  2 37  1  0
 18 37  1  0
M  END
> <Source_Id>
39854

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadoxetate sodium (JAN)""

> <Canonical_Smiles>
CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1

> <MMDid>
42399

> <Molecular_Formula>
C23H33N3O11

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
3

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
527.211512

$$$$

  SciTegic01210911002D

 70 75  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 14 21  1  0
 13 22  1  0
 23 33  1  0
 24 33  2  0
 25 33  1  0
 15 34  1  0
 26 34  2  0
 16 35  1  0
 27 35  2  0
 28 36  2  0
 29 36  1  0
 30 37  2  0
 34 37  1  0
 31 38  2  0
 35 38  1  0
 32 39  2  0
 40 23  1  1
 37 40  1  0
 26 41  1  0
 27 42  1  0
 30 43  1  0
 41 43  2  0
 31 44  1  0
 42 44  2  0
 24 45  1  0
 25 46  2  0
 28 47  1  0
 29 48  2  0
 32 49  1  0
 50 36  1  1
 38 50  1  0
 45 51  2  0
 46 51  1  0
 47 52  2  0
 48 52  1  0
 39 53  1  0
 39 54  1  0
 55  1  1  1
 17 55  1  0
 19 55  1  0
 40 55  1  0
 56  2  1  1
 18 56  1  0
 20 56  1  0
 50 56  1  0
 49 57  2  0
 53 58  2  0
  3 59  1  0
 41 59  1  0
  4 60  1  0
 42 60  1  0
  5 61  1  0
 43 61  1  0
  6 62  1  0
 44 62  1  0
  7 63  1  0
 45 63  1  0
  8 64  1  0
 46 64  1  0
  9 65  1  0
 47 65  1  0
 10 66  1  0
 48 66  1  0
 11 67  1  0
 51 67  1  0
 12 68  1  0
 52 68  1  0
 21 69  1  0
 49 69  1  0
 22 70  1  0
 53 70  1  0
M  END
> <Source_Id>
39857

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gantacurium chloride (USAN/INN)""

> <Canonical_Smiles>
COc1cc2CC[N@H](C)(CCCOC(=O)\C(=C\C(=O)OCCC[N@H]3(C)CCc4cc(OC)c(OC)cc4[C@H]3c5cc(OC)c(OC)c(OC)c5)\Cl)[C@@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC

> <MMDid>
42400

> <Molecular_Formula>
C53H69ClN2O14

> <H_Count>
69

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
992.44373571

$$$$

  SciTegic01210911002D

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  1
  3 10  1  1
  4 11  1  1
  5 12  1  1
  6 13  1  1
  7 14  2  0
  7 15  1  0
M  END
> <Source_Id>
39860

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gluceptate sodium (USAN)""

> <Canonical_Smiles>
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O

> <MMDid>
42401

> <Molecular_Formula>
C7H14O8

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
226.06887

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  1  0
 10 11  1  0
  6 12  2  0
  7 14  2  0
  8 14  1  0
 10 15  1  0
 13 15  1  0
  9 16  2  0
 14 18  1  0
 16 18  1  0
 17 18  1  0
  1 19  1  0
  2 19  1  0
 11 19  1  0
 13 19  1  0
 17 20  2  0
 18 21  1  0
 15 22  1  0
 17 22  1  0
 12 23  1  0
 16 23  1  0
M  END
> <Source_Id>
39866

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Heteronium bromide (USAN/INN)""

> <Canonical_Smiles>
CN1(C)CCC(C1)OC(=O)C(O)(c2ccccc2)c3cccs3

> <MMDid>
42402

> <Molecular_Formula>
C18H22NO3S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
332.13204

$$$$

  SciTegic01210911002D

 38 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  5  6  1  0
  7 11  2  0
  8 12  2  0
  9 13  2  0
 10 14  2  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  2  0
 18 28  2  0
 27 28  1  0
 19 29  2  0
 20 30  2  0
 29 30  1  0
 21 31  2  0
 27 31  1  0
 22 32  2  0
 28 32  1  0
 23 33  2  0
 29 33  1  0
 24 34  2  0
 30 34  1  0
 31 35  1  0
 32 35  1  0
 33 36  1  0
 34 36  1  0
  1 37  1  0
  2 37  1  0
 25 37  1  0
 35 37  1  0
  3 38  1  0
  4 38  1  0
 26 38  1  0
 36 38  1  0
M  END
> <Source_Id>
39867

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Hexafluorenium bromide (USAN)""

> <Canonical_Smiles>
CN(C)(CCCCCCN(C)(C)C1c2ccccc2c3ccccc13)C4c5ccccc5c6ccccc46

> <MMDid>
42403

> <Molecular_Formula>
C36H42N2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
502.334798

$$$$

  SciTegic01210911002D

 30 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  1  0
  5  7  2  0
  1  9  1  0
  2  9  1  0
  8  9  1  0
  3 10  1  0
  4 11  2  0
  5 11  1  0
  8 11  1  0
  6 12  2  0
  7 12  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 19 21  1  0
 20 22  2  0
 16 24  1  0
 17 24  1  0
 23 24  1  0
 18 25  1  0
 19 26  2  0
 20 26  1  0
 23 26  1  0
 21 27  2  0
 22 27  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <Source_Id>
39872

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ibuprofen aluminum (USAN)""

> <Canonical_Smiles>
CC(C)Cc1ccc(cc1)C(C)C(=O)O.CC(C)Cc2ccc(cc2)C(C)C(=O)O

> <MMDid>
42404

> <Molecular_Formula>
C26H36O4

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.26136

$$$$

  SciTegic01210911002D

 38 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  7  1  0
  5  8  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
  7 11  2  0
  9 12  2  0
 11 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
  6 16  2  0
 12 16  1  0
  1 17  1  0
  2 17  1  0
  6 17  1  0
 10 18  2  0
 10 19  1  0
 22 23  1  0
 22 26  1  0
 24 27  2  0
 26 27  1  0
 24 28  1  0
 23 29  1  0
 26 30  2  0
 28 31  2  0
 30 31  1  0
 27 32  1  0
 28 33  1  0
 30 34  1  0
 25 35  2  0
 31 35  1  0
 20 36  1  0
 21 36  1  0
 25 36  1  0
 29 37  2  0
 29 38  1  0
M  END
> <Source_Id>
39886

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ipodate calcium""

> <Canonical_Smiles>
CN(C)\C=N\c1c(I)cc(I)c(CCC(=O)O)c1I.CN(C)\C=N\c2c(I)cc(I)c(CCC(=O)O)c2I

> <MMDid>
42405

> <Molecular_Formula>
C24H26I6N4O4

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
6

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1195.622214

$$$$

  SciTegic01210911002D

 37 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  9 13  2  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 17 18  2  0
  9 20  1  0
 10 20  1  0
 11 21  2  0
 12 21  1  0
 13 22  1  0
 14 22  1  0
 15 23  2  0
 16 23  1  0
 17 24  1  0
 19 24  2  0
 19 25  1  0
 18 26  1  0
 25 26  2  0
 20 27  2  0
 21 27  1  0
 25 27  1  0
  5 28  1  0
  6 28  1  0
 22 28  2  0
  7 29  1  0
  8 29  1  0
 23 29  1  0
 24 36  1  0
 30 36  2  0
 31 36  1  0
 32 36  2  0
 26 37  1  0
 33 37  1  0
 34 37  2  0
 35 37  2  0
M  END
> <Source_Id>
39893

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Isosulfan blue (USAN)""

> <Canonical_Smiles>
CCN(CC)c1ccc(cc1)C(=C2C=CC(=N(CC)CC)C=C2)c3cc(ccc3S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42406

> <Molecular_Formula>
C27H33N2O6S2

> <H_Count>
33

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
27

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
545.178005

$$$$

  SciTegic01210911002D

 53 57  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 11  1  0
  2 12  1  0
 13 14  1  0
 15 16  1  0
 21  3  1  1
 17 21  1  0
 22  4  1  1
 18 22  1  0
 23  5  1  1
 17 23  1  0
 24  6  1  1
 25  7  1  1
 26  8  1  1
 19 27  1  0
 24 27  1  0
 28 18  1  1
 29 13  1  1
 11 30  1  0
 12 31  1  0
 21 32  1  0
 28 32  1  0
 25 33  1  0
 26 33  1  0
 24 34  1  0
 25 34  1  0
 22 35  1  0
 26 36  1  0
 37  9  1  1
 15 37  1  0
 29 37  1  0
 38 10  1  1
 14 38  1  0
 35 38  1  0
 39 16  1  1
 19 39  1  0
 20 40  1  0
 23 40  1  0
 27 41  1  1
 30 42  2  0
 31 43  2  0
 36 44  2  0
 36 45  1  0
 40 46  1  1
 20 47  1  0
 30 47  1  0
 28 48  1  0
 35 48  1  1
 31 49  1  0
 33 49  1  1
 29 50  1  0
 38 50  1  0
 34 51  1  1
 39 51  1  0
 32 52  1  1
 40 52  1  0
 37 53  1  0
 39 53  1  0
M  END
> <Source_Id>
39895

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Laidlomycin propionate potassium (USAN)""

> <Canonical_Smiles>
CCC(=O)OC[C@]1(O)O[C@H]([C@H](C)C[C@@H]1C)[C@@H]2C[C@@H](C)[C@H](O2)[C@]3(C)CC[C@H](O3)[C@]4(C)CC[C@]5(C[C@@H](O)[C@H](C)[C@@H](O5)[C@@H](C)[C@H](OC(=O)CC)[C@@H](C)C(=O)O)O4

> <MMDid>
42407

> <Molecular_Formula>
C40H66O13

> <H_Count>
66

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
0

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
754.450345

$$$$

  SciTegic01210911002D

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 13 17  1  0
 16 18  2  0
 14 20  2  0
 16 20  1  0
 15 21  2  0
 19 21  1  0
 20 21  1  0
 17 22  1  0
 18 22  1  0
 19 22  2  0
M  END
> <Source_Id>
39897

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Lauryl isoquinolinium bromide (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCN1=Cc2ccccc2C=C1

> <MMDid>
42408

> <Molecular_Formula>
C21H32N

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.253474

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  2  4  2  0
  5  6  1  0
  1  9  2  0
  2  9  1  0
  3 10  2  0
  4 10  1  0
  5 11  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
  7 16  2  0
 13 16  1  0
  7 17  1  0
 14 17  2  0
  8 18  2  0
 12 18  1  0
 10 19  1  0
 11 19  1  0
  6 20  1  0
  8 20  1  0
 13 20  1  0
 11 21  2  0
 14 22  1  0
 15 23  1  0
 15 24  2  0
M  END
> <Source_Id>
39901

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Leteprinim potassium (USAN)""

> <Canonical_Smiles>
OC(=O)c1ccc(NC(=O)CCn2cnc3c(O)ncnc23)cc1

> <MMDid>
42409

> <Molecular_Formula>
C15H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
327.096755

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11  4  1  1
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  1  1
  2 18  1  0
  3 18  1  0
 13 18  1  0
 12 19  1  1
 14 19  2  0
 13 20  1  0
 15 20  1  0
 16 20  1  0
 14 21  1  0
 15 22  2  0
 17 23  2  0
 17 24  1  0
 10 25  1  0
 11 25  1  0
 16 26  1  1
 18 26  1  0
M  END
> <Source_Id>
39908

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Levopropylcillin potassium (USAN)""

> <Canonical_Smiles>
CC[C@@H](Oc1ccccc1)C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O

> <MMDid>
42410

> <Molecular_Formula>
C18H22N2O5S

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.124944

$$$$

  SciTegic01210911002D

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  1 11  1  0
  3 11  2  0
  4 11  1  0
 12  2  1  1
  9 12  1  0
 10 12  1  0
  5 13  2  0
  6 13  1  0
  9 14  1  0
 15  7  1  1
  8 16  1  0
 14 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 21 22  2  0
 10 23  1  0
 17 23  1  0
 15 24  1  0
 18 24  1  0
 17 25  1  0
 21 25  1  0
 19 26  2  0
 21 26  1  0
 16 27  2  0
 16 28  1  0
 18 29  2  0
 19 30  1  0
 20 31  2  0
 20 32  1  0
M  END
> <Source_Id>
39914

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Lometrexol sodium (USAN)""

> <Canonical_Smiles>
OC(=O)CC[C@@H](NC(=O)c1ccc(CC[C@@H]2CNC3=C(C2)C(=NC(=N)N3)O)cc1)C(=O)O

> <MMDid>
42411

> <Molecular_Formula>
C21H25N5O6

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
5

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
443.180485

$$$$

  SciTegic01210911002D

 42 43  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  4  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
 11 15  1  0
  6 16  1  0
 12 16  1  0
  7 17  1  0
 15 17  2  0
  8 18  1  0
 16 18  2  0
  9 19  1  0
 10 20  1  0
 13 21  2  0
 17 21  1  0
 14 22  2  0
 18 22  1  0
  5 23  2  0
 13 23  1  0
  6 24  2  0
 14 24  1  0
  3 25  1  0
  7 25  1  0
  9 25  1  0
  4 26  1  0
  8 26  1  0
 10 26  1  0
 19 27  2  0
 19 28  1  0
 20 29  2  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
 11 39  1  0
 12 40  1  0
 33 41  1  0
 34 41  1  0
 35 41  2  0
 39 41  1  0
 36 42  1  0
 37 42  1  0
 38 42  2  0
 40 42  1  0
M  END
> <Source_Id>
39930

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mangafodipir trisodium (USP)""

> <Canonical_Smiles>
Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O

> <MMDid>
42412

> <Molecular_Formula>
C22H32N4O14P2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
4

> <O_Count>
14

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
638.13903

$$$$

  SciTegic01210911002D

 71 72  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1 16  1  0
 21  2  1  1
 19 21  1  0
 22  3  1  1
 17 22  1  0
 23  4  1  1
 24  5  1  1
 25  6  1  1
 26  7  1  1
 27  8  1  1
 17 28  1  0
 18 29  1  0
 30 16  1  1
 18 31  1  0
 20 32  1  0
 21 33  1  0
 23 33  1  0
 26 34  1  0
 29 34  1  0
 28 35  1  0
 24 36  1  0
 25 36  1  0
 23 37  1  0
 27 38  1  0
 24 39  1  0
 25 40  1  0
 35 41  1  0
 42  9  1  1
 20 42  1  0
 38 42  1  0
 43 10  1  1
 19 43  1  0
 39 43  1  0
 44 11  1  1
 30 44  1  0
 37 44  1  0
 12 45  1  0
 13 45  1  0
 28 45  1  1
 14 46  1  0
 15 46  1  0
 29 46  1  1
 33 47  2  0
 34 48  1  1
 35 49  1  1
 37 50  1  1
 38 51  1  1
 40 52  2  0
 42 53  1  0
 44 54  1  0
 22 55  1  0
 41 55  1  0
 26 56  1  0
 31 56  1  0
 27 57  1  0
 32 57  1  0
 30 58  1  0
 40 58  1  0
 32 59  1  1
 36 59  1  1
 39 60  1  1
 41 60  1  1
 31 61  1  1
 43 61  1  0
 62 66  1  0
 63 66  1  0
 64 66  1  0
 65 66  2  0
 67 71  1  0
 68 71  1  0
 69 71  1  0
 70 71  2  0
M  END
> <Source_Id>
39935

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Megalomicin potassium phosphate (USAN)""

> <Canonical_Smiles>
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@]1(C)O)O[C@@H]4C[C@@H]([C@H](O)[C
@@H](C)O4)N(C)C.OP(=O)(O)O.OP(=O)(O)O

> <MMDid>
42413

> <Molecular_Formula>
C44H86N2O23P2

> <H_Count>
86

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
44

> <N_Count>
2

> <O_Count>
23

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1072.509667

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  7  1  0
  6  7  1  0
  4  8  2  0
  5  9  2  0
  8  9  1  0
  6 10  2  0
  8 10  1  0
  7 11  2  0
  9 11  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 20  1  0
 14 20  2  0
 18 20  1  0
 15 21  1  0
 16 21  1  0
 17 21  2  0
 19 21  1  0
M  END
> <Source_Id>
39938

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Menadiol sodium diphosphate (USP)""

> <Canonical_Smiles>
Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O

> <MMDid>
42414

> <Molecular_Formula>
C11H12O8P2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
334.000744

$$$$

  SciTegic01210911002D

 28 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 O   0  4
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  5 10  1  0
  6 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  2  0
 12 14  1  0
  8 15  2  0
 13 15  1  0
  7 16  1  0
 10 16  2  0
  8 17  2  0
 11 17  1  0
  4 18  2  0
  9 18  1  0
  9 19  1  0
 10 19  1  0
 11 19  2  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 27  1  0
 17 27  1  0
 18 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  RAD  1  22   1
M  END
> <Source_Id>
39940

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Meralein sodium (USAN/INN)""

> <Canonical_Smiles>
OC1=C=C2Oc3cc([O])c(I)cc3C(=C2C=C1I)c4ccccc4S(=O)(=O)O

> <MMDid>
42415

> <Molecular_Formula>
C19H9I2O6S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
2

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
618.820922

$$$$

  SciTegic01210911002D

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
M  RAD  1   5   1
M  END
> <Source_Id>
39941

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mercufenol chloride (USAN)""

> <Canonical_Smiles>
Oc1cccc[c]1

> <MMDid>
42416

> <Molecular_Formula>
C6H5O

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
93.03404

$$$$

  SciTegic01210911002D

 31 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  4  6  2  0
  5  7  1  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  1  0
 14  8  1  1
 15  5  1  1
 14 15  1  0
  9 16  2  0
 12 16  1  0
 10 17  1  0
 11 18  1  0
 19 14  1  1
 17 19  1  0
 20  2  1  1
  6 20  1  0
 16 20  1  0
 19 20  1  0
 21  3  1  1
 10 21  1  0
 15 21  1  0
  7 22  1  0
 18 22  1  0
 21 22  1  0
 13 23  2  0
 17 24  1  1
 18 25  2  0
 22 26  1  1
 11 30  1  0
 27 31  1  0
 28 31  1  0
 29 31  2  0
 30 31  1  0
M  END
> <Source_Id>
39946

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylprednisolone sodium phosphate (USAN)""

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COP(=O)(O)O)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
42417

> <Molecular_Formula>
C22H31O8P

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
454.175657

$$$$

  SciTegic01210911002D

 45 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  1  0
 15 16  1  0
 21  1  1  1
 17 21  1  0
 11 22  1  0
 18 22  1  0
 23 17  1  1
 24 12  1  1
 23 24  1  0
 18 25  2  0
 21 25  1  0
 19 26  1  0
 20 27  1  0
  9 28  1  0
 10 29  1  0
 30 23  1  1
 26 30  1  0
 31  2  1  1
 13 31  1  0
 25 31  1  0
 30 31  1  0
 32  3  1  1
 19 32  1  0
 24 32  1  0
 14 33  1  0
 27 33  1  0
 32 33  1  0
  4 34  1  0
 15 34  1  0
 28 34  1  0
 22 35  2  0
 26 36  1  1
 27 37  2  0
 28 38  2  0
 29 39  2  0
 33 40  1  1
 20 44  1  0
 29 44  1  0
 16 45  1  0
 41 45  1  0
 42 45  2  0
 43 45  2  0
M  END
> <Source_Id>
39947

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Methylprednisolone suleptanate (USAN/INN)""

> <Canonical_Smiles>
C[C@@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]4(C)C=CC(=O)C=C14

> <MMDid>
42418

> <Molecular_Formula>
C33H49NO10S

> <H_Count>
49

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
1

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
651.30772

$$$$

  SciTegic01210911002D

 30 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
 12 14  2  0
 13 14  1  0
  4 15  1  0
 12 15  1  0
 13 16  1  0
 17  5  1  1
 18  6  1  1
  7 19  1  0
 20 16  1  1
 17 20  1  0
 18 20  1  0
 16 21  1  1
 22  1  1  1
  8 22  1  0
 14 22  1  0
 17 22  1  0
 23  2  1  1
  9 23  1  0
 18 23  1  0
 10 24  1  0
 11 24  1  0
 23 24  1  0
 15 25  2  0
 19 26  2  0
 19 27  1  0
 21 28  2  0
 24 29  1  1
  3 30  1  0
 21 30  1  0
M  END
> <Source_Id>
39950

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mexrenoate potassium (USAN)""

> <Canonical_Smiles>
COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)CCC(=O)O)[C@@H]13

> <MMDid>
42419

> <Molecular_Formula>
C24H34O6

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
418.23554

$$$$

  SciTegic01210911002D

 63 67  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  9 13  1  0
 10 14  1  0
 15 17  1  0
 16 18  1  0
 19 21  1  0
 20 22  1  0
 23 25  1  0
 24 26  1  0
  3 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 35 36  2  0
 11 37  1  0
 33 37  2  0
 12 38  1  0
 34 38  2  0
 27 39  2  0
 35 39  1  0
 28 40  2  0
 36 40  1  0
 27 41  1  0
 37 41  1  0
 28 42  1  0
 38 42  1  0
 29 43  1  0
 30 44  1  0
 43 44  1  0
 31 45  2  0
 33 45  1  0
 32 46  2  0
 34 46  1  0
 29 47  2  0
 30 48  2  0
 47 48  1  0
 31 49  1  0
 43 49  2  0
 32 50  1  0
 44 50  2  0
 39 51  1  0
 40 51  1  0
 41 52  2  0
 45 52  1  0
 42 53  2  0
 46 53  1  0
 13 54  1  0
 14 55  1  0
  5 56  1  0
 15 56  1  0
  6 57  1  0
 16 57  1  0
 17 58  1  0
 19 58  1  0
 18 59  1  0
 20 59  1  0
 21 60  1  0
 23 60  1  0
 22 61  1  0
 24 61  1  0
 25 62  1  0
 47 62  1  0
 26 63  1  0
 48 63  1  0
M  END
> <Source_Id>
39960

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Motexafin gadolinium (USAN)""

> <Canonical_Smiles>
CCC1=C(CC)c2cc3nc(cnc4c(cc(c(c4)OCCOCCOCCOC)OCCOCCOCCOC)ncc5nc(cc1[nH]2)C(=C5C)CCCO)C(=C3CCCO)C

> <MMDid>
42420

> <Molecular_Formula>
C48H67N5O10

> <H_Count>
67

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
873.488795

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
  8 13  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 14 19  1  0
 17 20  2  0
 18 21  2  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
 22 24  2  0
 22 25  1  0
 19 26  1  0
 21 26  1  0
M  END
> <Source_Id>
39983

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aspirin aluminum (JP15)""

> <Canonical_Smiles>
CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc2ccccc2C(=O)O

> <MMDid>
42421

> <Molecular_Formula>
C18H16O8

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
360.08452

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  1  5  1  0
  2  5  1  0
  3  6  1  0
  4  6  2  0
  4  7  2  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  2  0
M  RAD  1   5   1
M  END
> <Source_Id>
39984

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Nitromersol (USP)""

> <Canonical_Smiles>
C[C]1C=CC(=C=C1O)N(=O)=O

> <MMDid>
42422

> <Molecular_Formula>
C7H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
152.034769

$$$$

  SciTegic01210911002D

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  5  6  1  0
  3  7  1  0
  4  8  1  0
  7  8  2  0
  7 10  1  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
  9 12  1  0
 10 13  2  0
 11 14  2  0
 12 15  2  0
 12 16  2  0
M  END
> <Source_Id>
39985

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Nivimedone sodium (USAN)""

> <Canonical_Smiles>
Cc1cc2C(=O)C(C(=O)c2cc1C)N(=O)=O

> <MMDid>
42423

> <Molecular_Formula>
C11H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
219.053159

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  5  6  1  0
  7  9  1  0
  8  9  2  0
  3 10  2  0
  9 10  1  0
  5 11  1  0
  4 12  2  0
 10 12  1  0
 13  7  1  1
  6 14  1  0
 11 15  1  0
 13 16  1  0
 11 17  1  1
  8 18  1  0
 12 18  1  0
 13 19  1  0
 15 19  2  0
 14 20  2  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
 16 24  1  0
M  END
> <Source_Id>
39992

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oglufanide disodium (USAN)""

> <Canonical_Smiles>
N[C@H](CCC(=O)O)C(=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)O

> <MMDid>
42424

> <Molecular_Formula>
C16H19N3O5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
333.132472

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 15 17  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 17 20  1  0
M  END
> <Source_Id>
40002

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Palmoxirate sodium (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCC1(CO1)C(=O)O

> <MMDid>
42425

> <Molecular_Formula>
C17H32O3

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.235145

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  1  0
  6 10  2  0
  7 11  1  0
  8 12  2  0
 13 15  1  0
 14 16  1  0
  9 17  2  0
 10 17  1  0
 11 18  2  0
 12 18  1  0
 13 19  1  0
 14 19  1  0
 17 21  1  0
 18 21  1  0
 20 21  1  0
  1 22  1  0
  2 22  1  0
 15 22  1  0
 16 22  1  0
 20 23  2  0
 21 24  1  0
 19 25  1  0
 20 25  1  0
M  END
> <Source_Id>
40005

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Parapenzolate bromide (USAN/INN)""

> <Canonical_Smiles>
CN1(C)CCC(CC1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
42426

> <Molecular_Formula>
C21H26NO3

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.191269

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  5  1  0
  3  5  2  0
  2  6  1  0
  3  6  1  0
  4  7  1  0
  7  8  1  0
  5  9  1  0
  7  9  1  1
  8 10  1  0
  6 11  2  0
  8 12  2  0
  4 13  1  0
 10 13  1  0
 14 18  1  0
 16 18  2  0
 15 19  1  0
 16 19  1  0
 17 20  1  0
 20 21  1  0
 18 22  1  0
 20 22  1  1
 21 23  1  0
 19 24  2  0
 21 25  2  0
 17 26  1  0
 23 26  1  0
M  END
> <Source_Id>
40013

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pentizidone sodium (USAN)""

> <Canonical_Smiles>
CC(=O)C=C(C)N[C@H]1CONC1=O.CC(=O)C=C(C)N[C@H]2CONC2=O

> <MMDid>
42427

> <Molecular_Formula>
C16H24N4O6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.169586

$$$$

  SciTegic01210911002D

 29 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
  3 14  1  0
 10 15  2  0
 11 15  1  0
 12 16  2  0
 13 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 18 20  1  0
 16 21  1  0
 19 21  1  0
 20 21  1  0
 18 22  1  0
 19 23  2  0
 24 26  1  0
 25 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
M  END
> <Source_Id>
40015

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Phenbutazone sodium glycerate (USAN)""

> <Canonical_Smiles>
CCCCC1=C(O)N(N(C1=O)c2ccccc2)c3ccccc3.OCC(O)CO

> <MMDid>
42428

> <Molecular_Formula>
C22H28N2O5

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
400.199823

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
M  RAD  1   6   1
M  END
> <Source_Id>
40019

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Phenylmercuric nitrate (NF)""

> <Canonical_Smiles>
ON(=O)=O.c1cc[c]cc1

> <MMDid>
42429

> <Molecular_Formula>
C6H6NO3

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
140.034769

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  1 11  1  0
  3 11  1  0
  4 11  1  0
  2 12  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  7 14  1  0
  8 15  2  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 19  2  0
 10 20  1  0
 21 22  1  0
 23 24  1  0
 21 25  1  0
 23 25  1  0
 22 26  1  0
 24 26  1  0
M  END
> <Source_Id>
40026

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Piperazine edetate calcium (USAN/INN)""

> <Canonical_Smiles>
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.C1CNCCN1

> <MMDid>
42430

> <Molecular_Formula>
C14H26N4O8

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
378.175066

$$$$

  SciTegic01210911002D

 46 49  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  1  0
  5  9  2  0
  7 10  1  0
  8 11  2  0
  5 12  1  0
  6 13  2  0
 12 13  1  0
 11 14  1  0
  9 15  1  0
 14 16  1  0
 10 17  1  0
  1 22  1  0
  2 22  1  0
 18 22  1  0
 19 23  2  0
  6 24  1  0
  9 24  1  0
 10 25  1  0
 16 25  2  0
 11 26  1  0
 19 26  1  0
 15 27  2  0
 14 28  2  0
 20 29  2  0
  7 30  1  0
 17 30  1  0
 20 30  1  0
  3 31  1  0
 21 31  1  0
 27 31  1  0
  4 32  1  0
 21 32  1  0
 12 33  2  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  2  0
 18 38  2  0
 18 39  1  0
 20 40  1  0
 21 41  2  0
 22 44  1  0
 28 44  1  0
  8 45  1  0
 19 45  1  0
 29 46  1  0
 32 46  1  0
 42 46  2  0
 43 46  2  0
M  END
> <Source_Id>
40029

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pirazmonam sodium (USAN)""

> <Canonical_Smiles>
CC(C)(O\N=C(\C(=NC1CN(C(=NS(=O)(=O)N2CCN(N=C(O)C3=CC(=O)C(=CN3)O)C2=O)O)C1=O)O)/C4=CSC(=N)N4)C(=O)O

> <MMDid>
42431

> <Molecular_Formula>
C22H24N10O12S2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
684.101662

$$$$

  SciTegic01210911002D

 36 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  8 10  1  0
  9 11  2  0
  6 13  2  0
  7 13  1  0
  8 14  2  0
  9 14  1  0
 12 15  1  0
 13 16  1  0
 14 19  1  0
 16 20  1  0
 17 21  1  0
 17 22  1  0
 18 23  1  1
  1 24  1  0
  2 24  1  0
 18 24  1  0
 19 25  1  0
 10 26  2  0
 11 26  1  0
 12 27  1  0
 19 27  2  0
 15 28  2  0
 16 28  1  1
 17 29  1  1
 20 29  2  0
 18 30  1  0
 21 30  1  0
 22 30  1  0
 15 31  1  0
 20 32  1  0
 21 33  2  0
 23 34  2  0
 23 35  1  0
 22 36  1  1
 24 36  1  0
M  END
> <Source_Id>
40030

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pirbenicillin sodium (USAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C(O)CN=C(N)c3ccncc3)c4ccccc4)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42432

> <Molecular_Formula>
C24H26N6O5S

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
6

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.16854

$$$$

  SciTegic01210911002D

 50 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
 11 12  2  0
 13 15  1  0
 14 16  1  0
  5 17  2  0
  6 17  1  0
  3 18  2  0
  4 18  1  0
  7 19  2  0
  8 19  1  0
  9 20  2  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 17 22  1  0
 18 23  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 24 29  1  0
 24 30  1  0
 25 31  1  1
  1 32  1  0
  2 32  1  0
 25 32  1  0
 22 33  2  0
 26 33  1  0
 23 34  1  1
 27 34  2  0
 24 35  1  1
 28 35  2  0
 13 36  1  0
 14 36  1  0
 25 37  1  0
 29 37  1  0
 30 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
 29 44  2  0
 31 45  2  0
 31 46  1  0
 30 49  1  1
 32 49  1  0
 20 50  1  0
 36 50  1  0
 47 50  2  0
 48 50  2  0
M  END
> <Source_Id>
40031

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Piridicillin sodium (USAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@@H](N=C(O)c3ccc(nc3O)c4ccc(cc4)S(=O)(=O)N(CCO)CCO)c5ccc(O)cc5)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42433

> <Molecular_Formula>
C32H35N5O11S2

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
5

> <O_Count>
11

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
729.177452

$$$$

  SciTegic01210911002D

 16 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  6  8  1  0
  7 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  7 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
M  END
> <Source_Id>
40032

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Piridronate sodium (USAN)""

> <Canonical_Smiles>
OP(=O)(O)C(Cc1ccccn1)P(=O)(O)O

> <MMDid>
42434

> <Molecular_Formula>
C7H11NO6P2

> <H_Count>
11

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
1

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
267.006163

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  4  1  0
  2  4  2  0
  3  4  2  0
M  END
> <Source_Id>
40038

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Potassium metaphosphate (NF)""

> <Canonical_Smiles>
OP(=O)=O

> <MMDid>
42435

> <Molecular_Formula>
HO3P

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
79.966332

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  2  0
  5  8  1  0
  7  9  2  0
  6 10  1  0
  7 11  1  0
  1 14  1  0
  2 14  1  0
  8 15  2  0
  9 15  1  0
 12 16  1  0
 13 16  1  0
 10 17  2  0
 15 17  1  0
 11 18  2  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
 12 19  1  0
 14 19  1  0
 16 20  1  0
 13 21  1  0
 18 21  1  0
M  END
> <Source_Id>
40042

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pranolium chloride (USAN/INN)""

> <Canonical_Smiles>
CC(C)N(C)(C)CC(O)COc1cccc2ccccc12

> <MMDid>
42436

> <Molecular_Formula>
C18H26NO2

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
288.196354

$$$$

  SciTegic01210911002D

 56 54  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  9  1  0
  7  9  2  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
 11 13  1  0
 10 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 17  2  0
  8 18  1  0
  9 18  1  0
 11 19  1  0
 12 19  2  0
 10 20  1  0
 13 20  2  0
 12 21  1  0
 13 22  1  0
 14 23  2  0
 14 24  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 29 33  1  0
 31 33  2  0
 27 34  1  0
 29 35  1  0
 30 36  1  0
 35 37  1  0
 34 38  1  0
 28 39  1  0
 30 40  1  0
 31 41  1  0
 32 41  2  0
 32 42  1  0
 33 42  1  0
 35 43  1  0
 36 43  1  0
 34 44  1  0
 37 44  2  0
 36 45  2  0
 37 46  1  0
 38 47  2  0
 38 48  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
M  END
> <Source_Id>
40045

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Prezatide copper acetate (USAN/INN)""

> <Canonical_Smiles>
CC(=O)O.CC(=O)O.NCCCCC(N=C(O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O.NCCCCC(N=C(O)C(Cc2cnc[nH]2)N=C(O)CN)C(=O)O

> <MMDid>
42437

> <Molecular_Formula>
C32H56N12O12

> <H_Count>
56

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
32

> <N_Count>
12

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
800.414068

$$$$

  SciTegic01210911002D

 25 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  7  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  8 10  1  0
  6 11  1  0
  9 11  1  0
  5 12  2  0
  6 13  2  0
  7 14  2  0
  8 14  1  0
  7 15  1  0
  9 15  2  0
 12 16  1  0
 13 17  1  0
 10 18  2  0
 11 19  2  0
 16 20  1  0
 16 21  2  0
 17 22  1  0
 17 23  2  0
 12 24  1  0
 14 24  1  0
 13 25  1  0
 15 25  1  0
M  END
> <Source_Id>
40050

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Probicromil calcium (USAN)""

> <Canonical_Smiles>
CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(Oc13)C(=O)O)C(=O)O

> <MMDid>
42438

> <Molecular_Formula>
C17H12O8

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
344.05322

$$$$

  SciTegic01210911002D

 27 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  3 13  1  0
 11 13  1  0
 14 12  1  1
 15 12  1  1
 14 15  1  0
 16  4  1  1
 17  5  1  1
 11 18  2  0
 14 18  1  0
  6 19  1  0
 20 15  1  1
 16 20  1  0
 17 20  1  0
 21  1  1  1
  7 21  1  0
 16 21  1  0
 18 21  1  0
 22  2  1  1
  8 22  1  0
 17 22  1  0
  9 23  1  0
 10 23  1  0
 22 23  1  0
 13 24  2  0
 19 25  2  0
 19 26  1  0
 23 27  1  1
M  END
> <Source_Id>
40055

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Prorenoate potassium (USAN/INN)""

> <Canonical_Smiles>
C[C@]12CCC(=O)C=C1[C@H]3C[C@H]3[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)CCC(=O)O

> <MMDid>
42439

> <Molecular_Formula>
C23H32O4

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
372.23006

$$$$

  SciTegic01210911002D

 36 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  3  0
  9 10  3  0
 11 12  3  0
 13 14  3  0
 15 16  3  0
 17 18  3  0
 19 20  3  0
 21 22  3  0
 23 24  3  0
 25 26  3  0
 27 28  3  0
 29 30  3  0
 31 32  3  0
 33 34  3  0
 35 36  3  0
M  END
> <Source_Id>
40057

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Prussian blue insoluble (USAN)""

> <Canonical_Smiles>
C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N.C#N

> <MMDid>
42440

> <Molecular_Formula>
C18H18N18

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
18

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
486.196182

$$$$

  SciTegic01210911002D

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
M  END
> <Source_Id>
40058

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pyrithione sodium (USAN)""

> <Canonical_Smiles>
ON1C=CC=CC1=S

> <MMDid>
42441

> <Molecular_Formula>
C5H5NOS

> <H_Count>
5

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
127.009185

$$$$

  SciTegic01210911002D

 41 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 13  1  0
 11 14  2  0
 12 15  2  0
 16 17  2  0
 10 22  2  0
 11 22  1  0
 20 22  1  0
  8 23  2  0
 12 23  1  0
 13 24  2  0
 14 24  1  0
 15 25  1  0
 21 25  1  0
 16 26  1  0
 18 26  2  0
 18 27  1  0
  9 28  2  0
 23 28  1  0
 17 29  1  0
 27 29  2  0
 19 30  1  0
 27 31  1  0
 30 31  2  0
  1 33  1  0
  2 33  1  0
  3 33  1  0
  4 34  1  0
  5 34  1  0
 19 34  1  0
 32 34  1  0
 24 35  1  0
 25 36  2  0
 28 36  1  0
 20 37  1  0
 29 37  1  0
 30 37  1  0
 32 38  2  0
 32 39  1  0
 21 40  1  0
 26 40  1  0
 31 41  1  0
 33 41  1  0
M  END
> <Source_Id>
40062

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Quiflapon sodium (USAN)""

> <Canonical_Smiles>
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13

> <MMDid>
42442

> <Molecular_Formula>
C34H35ClN2O3S

> <H_Count>
35

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
586.20569171

$$$$

  SciTegic01210911002D

 27 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  3  1  0
  2  4  1  0
  5  7  2  0
  6  8  2  0
  5 10  1  0
  6 11  1  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
 16 18  2  0
 17 19  2  0
 10 20  2  0
 16 20  1  0
 11 21  2  0
 17 21  1  0
 12 22  1  0
 18 22  1  0
 13 23  2  0
 19 23  1  0
 14 24  2  0
 20 24  1  0
 15 25  2  0
 21 25  1  0
  3 26  1  0
 22 26  2  0
 24 26  1  0
  4 27  1  0
 23 27  1  0
 25 27  1  0
M  END
> <Source_Id>
40063

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Quinaldine blue (USAN/INN)""

> <Canonical_Smiles>
CCN1C(=CC=CC2=N(CC)c3ccccc3C=C2)C=Cc4ccccc14

> <MMDid>
42443

> <Molecular_Formula>
C25H25N2

> <H_Count>
25

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
353.201773

$$$$

  SciTegic01210911002D

 32 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  9  1  0
  8 10  1  0
  5 12  2  0
  6 12  1  0
 11 13  1  0
  7 14  1  0
  8 14  1  0
 12 14  1  0
 13 14  1  0
  1 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  1  0
 13 16  2  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 23 25  1  0
 24 26  1  0
 21 28  2  0
 22 28  1  0
 27 29  1  0
 23 30  1  0
 24 30  1  0
 28 30  1  0
 29 30  1  0
 17 31  1  0
 25 31  1  0
 26 31  1  0
 27 31  1  0
 29 32  2  0
M  END
> <Source_Id>
40069

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Quinuclium bromide (USAN)""

> <Canonical_Smiles>
CN12CCC(CC1)(C(=O)C2)c3ccccc3.CN45CCC(CC4)(C(=O)C5)c6ccccc6

> <MMDid>
42444

> <Molecular_Formula>
C28H36N2O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
432.277678

$$$$

  SciTegic01210911002D

 34 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  4 11  2  0
  8 11  1  0
  5 12  2  0
 10 12  1  0
  9 13  2  0
  1 14  1  0
 13 14  1  0
  6 15  1  0
 13 15  1  0
  2 16  1  0
  3 16  1  0
  8 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  2  0
 11 20  1  0
 12 20  1  0
  7 21  1  0
 10 21  1  0
 22 24  1  0
 23 25  1  0
 22 27  1  0
 23 27  1  0
 26 27  1  0
 24 28  2  0
 24 29  1  0
 25 30  2  0
 25 31  1  0
 26 32  2  0
 26 33  1  0
 27 34  1  0
M  END
> <Source_Id>
40072

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ranitidine bismuth citrate (USAN)""

> <Canonical_Smiles>
CN\C(=C/N(=O)=O)\NCCSCc1oc(CN(C)C)cc1.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <MMDid>
42445

> <Molecular_Formula>
C19H30N4O10S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
4

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
506.168267

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  7  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 14 15  1  0
 16 17  1  0
 10 18  1  0
 11 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
  3 26  1  0
 27 14  1  1
 23 27  1  0
 28 15  1  1
 29 16  1  1
 28 29  1  0
 30 24  1  1
 28 30  1  0
 25 31  1  0
 24 32  1  0
 23 33  1  0
 31 33  1  0
  7 34  1  0
 32 35  1  0
 36  4  1  1
 17 36  1  0
 30 36  1  0
 35 36  1  0
 37  5  1  1
 25 37  1  0
 27 37  1  0
 29 37  1  0
 18 38  1  0
 19 38  1  0
 31 38  1  1
 20 39  1  0
 21 39  1  0
 22 39  1  0
 32 39  1  1
 26 40  2  0
 34 41  2  0
 26 42  1  0
 33 42  1  1
 34 43  1  0
 35 43  1  1
M  END
> <Source_Id>
40073

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rapacuronium bromide (USAN/INN)""

> <Canonical_Smiles>
CCC(=O)O[C@@H]1[C@@H](C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](OC(=O)C)[C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)N5CCCCC5)N6(CC=C)CCCCC6

> <MMDid>
42446

> <Molecular_Formula>
C37H61N2O4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.463133

$$$$

  SciTegic01210911002D

 46 47  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  9  1  0
 10 12  2  0
 11 13  1  0
  2 17  1  0
 14 17  1  0
 18  3  1  1
 15 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 14 21  1  0
 15 22  1  0
 10 23  1  0
 17 23  1  0
 16 24  1  0
 19 24  1  0
  9 25  1  0
 20 25  1  0
 16 26  1  0
 22 27  1  0
 19 28  1  0
 21 28  1  0
 20 29  1  0
 27 30  1  0
  6 31  1  0
 12 31  1  0
 29 31  1  0
  7 32  1  0
  8 32  1  0
 22 32  1  1
 13 33  2  0
 23 34  2  0
 24 35  1  0
 26 36  2  0
 27 37  1  1
 18 38  1  0
 30 38  1  0
 25 39  1  0
 26 39  1  0
 28 40  1  0
 30 40  1  1
 29 41  1  0
 31 41  1  0
 42 46  1  0
 43 46  1  0
 44 46  1  0
 45 46  2  0
M  END
> <Source_Id>
40084

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rosaramicin sodium phosphate (USAN)""

> <Canonical_Smiles>
CCC1OC(=O)CC(O)C(C)C(O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C3(C)OC3C1C.OP(=O)(O)O

> <MMDid>
42447

> <Molecular_Formula>
C31H54NO13P

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
13

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
679.333281

$$$$

  SciTegic01210911002D

 43 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 22  9  1  1
 10 23  1  0
 19 23  2  0
 11 24  1  0
 20 24  2  0
 12 25  1  0
 21 25  1  0
 15 26  2  0
 15 27  1  0
 16 28  2  0
 20 28  1  0
 17 29  2  0
 19 29  1  0
 18 30  2  0
 22 30  1  0
 16 31  1  0
 23 31  1  0
 18 32  1  0
 24 32  1  0
 17 33  1  0
 25 33  2  0
 21 34  2  0
 26 34  1  0
 26 35  1  0
 27 36  2  0
 37 13  1  1
 22 37  1  0
 27 37  1  0
 35 37  1  0
 29 38  1  0
 31 38  2  0
 28 39  1  0
 32 39  2  0
 33 40  1  0
 34 40  1  0
 30 41  1  0
 35 41  2  0
 36 42  1  0
 14 43  1  0
 36 43  1  0
M  END
> <Source_Id>
40085

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rostaporfin (USAN/INN)""

> <Canonical_Smiles>
CCOC(=C1C=C2C3=NC(=CC4=NC(=CC5=NC(=Cc6[nH]c2c(C)c6CC)C(=C5CC)C)C(=C4CC)C)[C@H](C)[C@]13CC)O

> <MMDid>
42448

> <Molecular_Formula>
C37H44N4O2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
576.346426

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  6 12  1  0
  8 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 18 24  1  0
 20 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
40087

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Saccharin calcium (USP)""

> <Canonical_Smiles>
OC1=NS(=O)(=O)c2ccccc12.OC3=NS(=O)(=O)c4ccccc34

> <MMDid>
42449

> <Molecular_Formula>
C14H10N2O6S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
365.99803

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  5  6  2  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  2  0
  9 13  2  0
 12 13  1  0
 10 14  1  0
 12 15  1  0
 11 16  1  0
 15 16  2  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 20  1  0
M  END
> <Source_Id>
40088

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Salcaprozate sodium (USAN)""

> <Canonical_Smiles>
OC(=O)CCCCCCCN=C(O)c1ccccc1O

> <MMDid>
42450

> <Molecular_Formula>
C15H21NO4

> <H_Count>
21

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
279.147059

$$$$

  SciTegic01210911002D

 25 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 17 20  1  0
 21 25  1  0
 22 25  1  0
 23 25  2  0
 24 25  2  0
M  END
> <Source_Id>
40089

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Salcolex (USAN)""

> <Canonical_Smiles>
OC(=O)c1ccccc1O.OC(=O)c2ccccc2O.OS(=O)(=O)O

> <MMDid>
42451

> <Molecular_Formula>
C14H14O10S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
374.030771

$$$$

  SciTegic01210911002D

 20 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  4  1  0
  3  5  1  0
  6  1  1  1
  7  4  1  1
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  7 11  1  0
  9 11  1  0
 10 12  2  0
  9 13  1  1
 12 14  1  0
 11 15  1  1
 12 15  1  0
 13 15  1  0
  6 16  1  0
 13 17  2  0
 14 18  2  0
 14 19  1  0
  2 20  1  0
  8 20  1  1
M  END
> <Source_Id>
40090

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sanfetrinem sodium (USAN)""

> <Canonical_Smiles>
CO[C@@H]1CCC[C@H]2[C@H]3[C@H]([C@H](C)O)C(=O)N3C(=C12)C(=O)O

> <MMDid>
42452

> <Molecular_Formula>
C14H19NO5

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
281.126324

$$$$

  SciTegic01210911002D

 38 42  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  7  8  1  0
  6  9  2  0
  6 14  1  0
 10 14  2  0
 13 14  1  0
  7 15  1  0
  8 15  1  0
  4 16  1  0
 11 16  2  0
  5 17  2  0
 11 17  1  0
  2 18  1  0
 12 18  2  0
 12 19  1  0
 15 19  1  0
 10 20  1  0
  9 21  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 16 24  1  0
 22 24  2  0
 23 25  1  0
 22 27  1  0
 26 28  1  0
 26 29  1  0
 26 30  1  0
 25 31  2  0
 17 32  1  0
 13 33  1  0
 18 33  1  0
 23 33  1  0
 25 34  1  0
 21 37  1  0
 24 37  1  0
 26 38  1  0
 32 38  1  0
 35 38  2  0
 36 38  2  0
M  END
> <Source_Id>
40091

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Saprisartan potassium (USAN)""

> <Canonical_Smiles>
CCc1cc(C2CC2)c(C(=N)O)n1Cc3ccc4oc(c(Br)c4c3)c5cccc(NS(=O)(=O)C(F)(F)F)c5

> <MMDid>
42453

> <Molecular_Formula>
C26H23BrF3N3O4S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
3

> <O_Count>
4

> <F_Count>
3

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
609.0544752

$$$$

  SciTegic01210911002D

 33 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8  9  2  0
 10 11  1  0
 12 13  2  0
  4 19  2  0
  5 19  1  0
 10 19  1  0
  6 20  1  0
 17 20  1  0
  7 21  1  0
 14 21  2  0
  8 22  1  0
 15 22  2  0
  9 23  1  0
 14 24  1  0
 20 24  2  0
 15 25  1  0
 23 25  2  0
 16 26  1  0
 23 26  1  0
 21 27  1  0
 22 28  1  0
 24 29  1  0
 25 30  1  0
 11 31  1  0
 12 31  1  0
 18 31  2  0
 13 32  1  0
 16 32  1  0
 18 32  1  0
 17 33  1  0
 26 33  1  0
M  END
> <Source_Id>
40094

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sepazonium chloride (USAN/INN)""

> <Canonical_Smiles>
Clc1ccc(COC(CN2C=CN(=C2)CCc3ccccc3)c4ccc(Cl)cc4Cl)c(Cl)c1

> <MMDid>
42454

> <Molecular_Formula>
C26H23Cl4N2O

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
2

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
519.05644884

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  7  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  6 10  2  0
  8 11  2  0
  4 12  1  0
  8 12  1  0
M  END
> <Source_Id>
40100

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium dehydroacetate (NF)""

> <Canonical_Smiles>
CC(=O)C1C(=O)OC(=CC1=O)C

> <MMDid>
42455

> <Molecular_Formula>
C8H8O4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
168.04226

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  4  8  1  0
  6  8  1  0
  7  8  1  0
  7 12  1  0
  9 13  1  0
 10 13  2  0
 11 13  2  0
 12 13  1  0
M  END
> <Source_Id>
40102

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium ethasulfate (USAN)""

> <Canonical_Smiles>
CCCCC(CC)COS(=O)(=O)O

> <MMDid>
42456

> <Molecular_Formula>
C8H18O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.092581

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  5  1  0
  3  5  1  0
  4  5  2  0
M  END
> <Source_Id>
40103

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium formaldehyde sulfoxylate (NF)""

> <Canonical_Smiles>
OCS(=O)O

> <MMDid>
42457

> <Molecular_Formula>
CH4O3S

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
95.988116

$$$$

  SciTegic01210911002D

 26 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  2  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  2  0
 20 26  1  0
 22 26  1  0
M  END
> <Source_Id>
40105

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium stearyl fumarate (NF)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C(=O)O

> <MMDid>
42458

> <Molecular_Formula>
C22H40O4

> <H_Count>
40

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.29266

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  3  1  1  1
  2  4  1  0
  1  5  1  0
  3  6  1  0
  3  7  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  6 11  2  0
  6 12  1  0
  2 16  1  0
 13 16  1  0
 14 16  1  0
 15 16  2  0
M  END
> <Source_Id>
40110

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sparfosate sodium (USAN)""

> <Canonical_Smiles>
OC(=O)C[C@@H](N=C(O)CP(=O)(O)O)C(=O)O

> <MMDid>
42459

> <Molecular_Formula>
C6H10NO8P

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
1

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.014406

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  1  0
  2  8  1  0
  9 11  1  0
 10 12  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 17 21  2  0
  8 22  1  0
 18 22  1  0
  9 23  1  0
 19 23  2  0
 10 24  1  0
 20 24  2  0
 13 25  2  0
 17 25  1  0
 13 26  1  0
 19 26  1  0
 14 27  1  0
 18 27  2  0
 15 28  2  0
 20 28  1  0
 14 29  2  0
 21 29  1  0
 15 30  1  0
 22 30  2  0
 16 31  2  0
 23 31  1  0
 16 32  1  0
 24 32  1  0
 11 33  1  0
 12 34  1  0
 25 35  1  0
 29 35  1  0
 27 36  1  0
 30 36  1  0
 26 37  2  0
 31 37  1  0
 28 38  1  0
 32 38  2  0
 33 39  2  0
 33 40  1  0
 34 41  2  0
 34 42  1  0
M  END
> <Source_Id>
40116

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Stannsoporfin (USAN/INN)""

> <Canonical_Smiles>
CCC1=C(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(=C4CCC(=O)O)C)c(CCC(=O)O)c3C

> <MMDid>
42460

> <Molecular_Formula>
C34H38N4O4

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.289306

$$$$

  SciTegic01210911002D

 34 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  3  4  1  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
 10 16  1  0
 11 17  2  0
 12 18  1  0
 13 19  2  0
 14 20  2  0
 15 21  2  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  2  0
 11 26  1  0
 14 26  1  0
 12 27  2  0
 13 27  1  0
 15 27  1  0
 16 28  2  0
 17 28  1  0
 18 29  2  0
 19 29  1  0
  8 30  1  0
 20 30  1  0
  9 31  2  0
 21 31  1  0
 22 32  1  0
 23 32  1  0
 28 32  1  0
 24 33  1  0
 25 33  1  0
 29 33  1  0
  2 34  1  0
 30 34  2  0
 31 34  1  0
M  END
> <Source_Id>
40117

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Stilbazium iodide (USAN/INN)""

> <Canonical_Smiles>
CCN1=C(C=Cc2ccc(cc2)N3CCCC3)C=CC=C1C=Cc4ccc(cc4)N5CCCC5

> <MMDid>
42461

> <Molecular_Formula>
C31H36N3

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
450.290922

$$$$

  SciTegic01210911002D

 24 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 12 13  2  0
 14 16  1  0
 15 17  2  0
 18 19  1  0
 10 20  2  0
 11 20  1  0
 12 20  1  0
 13 21  1  0
 14 21  2  0
 15 21  1  0
 16 22  2  0
 17 22  1  0
  4 23  1  0
  5 23  1  0
  6 23  1  0
 18 23  1  0
 19 24  1  0
 22 24  1  0
M  END
> <Source_Id>
40118

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Stilonium iodide (USAN/INN)""

> <Canonical_Smiles>
CCN(CC)(CC)CCOc1ccc(\C=C\c2ccccc2)cc1

> <MMDid>
42462

> <Molecular_Formula>
C22H30NO

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
324.232739

$$$$

  SciTegic01210911002D

 55 56  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  1  1  1
  5  2  1  1
  4  6  1  0
  5  7  1  0
  6  8  1  0
  8  9  1  0
  7 10  1  0
  9 11  1  0
 12  3  1  1
 10 12  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
 11 40  1  0
  5 41  1  0
 12 41  1  0
 11 42  1  1
 12 42  1  0
  6 43  1  1
  7 44  1  1
  8 45  1  1
  9 46  1  1
 10 47  1  1
 13 48  1  0
 14 48  2  0
 15 48  2  0
 37 48  1  0
 16 49  1  0
 17 49  2  0
 18 49  2  0
 38 49  1  0
 19 50  1  0
 20 50  2  0
 21 50  2  0
 39 50  1  0
 22 51  1  0
 23 51  2  0
 24 51  2  0
 43 51  1  0
 25 52  1  0
 26 52  2  0
 27 52  2  0
 44 52  1  0
 28 53  1  0
 29 53  2  0
 30 53  2  0
 45 53  1  0
 31 54  1  0
 32 54  2  0
 33 54  2  0
 46 54  1  0
 34 55  1  0
 35 55  2  0
 36 55  2  0
 47 55  1  0
M  END
> <Source_Id>
40119

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sucrosofate potassium (USAN)""

> <Canonical_Smiles>
OS(=O)(=O)OC[C@@H]1O[C@@H](O[C@]2(COS(=O)(=O)O)O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O

> <MMDid>
42463

> <Molecular_Formula>
C12H22O35S8

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
981.770743

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5  7  1  0
  6 11  1  0
  8 11  1  0
  9 11  2  0
 10 11  2  0
 12 14  1  0
 13 15  2  0
 12 16  2  0
 13 16  1  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 22  1  0
 19 22  1  0
 20 22  2  0
 21 22  2  0
M  END
> <Source_Id>
40121

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sulfanilate zinc (USAN)""

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)O.Nc2ccc(cc2)S(=O)(=O)O

> <MMDid>
42464

> <Molecular_Formula>
C12H14N2O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.02933

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  8  2  0
  7  8  1  0
  8  9  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 11 15  1  1
  1 16  1  0
  2 16  1  0
 11 16  1  0
 10 17  1  1
 12 17  2  0
  9 18  1  1
 11 19  1  0
 13 19  1  0
 14 19  1  0
 12 20  1  0
 13 21  2  0
 15 22  2  0
 15 23  1  0
 14 27  1  1
 16 27  1  0
 18 28  1  0
 24 28  1  0
 25 28  2  0
 26 28  2  0
M  END
> <Source_Id>
40124

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Suncillin sodium (USAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42465

> <Molecular_Formula>
C16H19N3O7S2

> <H_Count>
19

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
3

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
429.066444

$$$$

  SciTegic01210911002D

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  8  9  1  0
  8 10  1  0
 11 13  2  0
 12 14  1  0
 19  1  1  1
  9 19  1  0
 20  2  1  1
 11 20  1  0
 21  3  1  1
 12 21  1  0
 22  4  1  1
 15 22  1  0
 23  5  1  1
 24  6  1  1
 10 25  1  0
 25 16  1  1
 16 26  2  0
 17 26  1  0
 27 13  1  1
 14 27  1  0
 18 28  1  0
 29 15  1  1
 24 29  1  0
 30 19  1  1
 23 30  1  0
 25 30  1  0
 28 31  2  0
 23 32  1  0
 31 32  1  0
 20 33  1  0
 22 33  1  0
 21 34  1  0
 34 26  1  1
 31 35  1  0
 17 36  1  0
 28 37  1  0
 32 38  2  0
 35 39  2  0
  7 40  1  0
 24 40  1  0
 18 41  1  0
 35 41  1  0
 27 42  1  0
 34 42  1  0
 29 43  1  0
 33 43  1  1
M  END
> <Source_Id>
40143

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tetronasin sodium (USAN)""

> <Canonical_Smiles>
CO[C@H](C)[C@@H]1C[C@@H](C)[C@H](O1)[C@H](C)\C=C\[C@H]2CC[C@H](C)[C@H](O2)\C(=C\[C@@H]3CCC[C@H](C)[C@H]3[C@@H](C)C(=O)C4=C(O)COC4=O)\CO

> <MMDid>
42466

> <Molecular_Formula>
C35H54O8

> <H_Count>
54

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
35

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
602.38187

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  4  6  1  0
  3  8  2  0
  4  8  1  0
  3  9  1  0
  5  9  1  0
  1 10  1  0
  5 10  1  0
  7 10  1  0
  2 11  1  0
  6 11  1  0
  7 11  1  0
  6 12  2  0
  7 13  2  0
 14 15  1  0
 14 16  1  0
 15 17  2  0
 15 18  1  0
M  END
> <Source_Id>
40145

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Theophylline sodium glycinate (USP)""

> <Canonical_Smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O.NCC(=O)O

> <MMDid>
42467

> <Molecular_Formula>
C9H13N5O4

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
255.096755

$$$$

  SciTegic01210911002D

 21 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 S   0  0
  5  7  2  0
  6  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  1 14  1  0
 13 14  1  0
  9 15  2  0
 10 16  2  0
 11 17  2  0
 15 17  1  0
 12 18  2  0
 16 18  1  0
 13 19  1  0
 15 19  1  0
 16 19  1  0
  2 20  1  0
  3 20  1  0
  4 20  1  0
 14 20  1  0
 17 21  1  0
 18 21  1  0
M  END
> <Source_Id>
40146

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thiazinamium chloride (USAN)""

> <Canonical_Smiles>
CC(CN1c2ccccc2Sc3ccccc13)N(C)(C)C

> <MMDid>
42468

> <Molecular_Formula>
C18H23N2S

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
2

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
299.158194

$$$$

  SciTegic01210911002D

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
  1  3  1  0
  2  4  2  0
  1  5  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  5 10  1  0
  6 11  1  0
  7 11  1  0
  8 11  2  0
  9 11  2  0
 12 13  1  0
M  RAD  1  12   1
M  END
> <Source_Id>
40147

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thimerfonate sodium (USAN)""

> <Canonical_Smiles>
C[CH].OS(=O)(=O)c1ccc(S)cc1

> <MMDid>
42469

> <Molecular_Formula>
C8H10O3S2

> <H_Count>
10

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
218.007137

$$$$

  SciTegic01210911002D

 24 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  9  2  0
  7  9  1  0
  8 10  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  1
  1 16  1  0
  2 16  1  0
 12 16  1  0
 10 17  2  0
 11 17  1  1
 12 18  1  0
 13 18  1  0
 14 18  1  0
 10 19  1  0
 13 20  2  0
 15 21  2  0
 15 22  1  0
  8 23  1  0
  9 23  1  0
 14 24  1  1
 16 24  1  0
M  END
> <Source_Id>
40150

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Thiphencillin potassium (USAN)""

> <Canonical_Smiles>
CC1(C)S[C@H]2[C@@H](N=C(O)CSc3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42470

> <Molecular_Formula>
C16H18N2O4S2

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
366.0708

$$$$

  SciTegic01210911002D

 18 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  2  4  1  0
  5  8  1  0
  6  8  1  0
  5  9  2  0
  7 10  2  0
  9 10  1  0
  7 11  1  0
  8 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
  9 16  1  0
  4 17  1  0
 10 17  1  0
 11 18  1  0
 12 18  1  0
M  END
> <Source_Id>
40153

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tibenelast sodium (USAN)""

> <Canonical_Smiles>
CCOc1cc2cc(sc2cc1OCC)C(=O)O

> <MMDid>
42471

> <Molecular_Formula>
C13H14O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
13

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
266.061281

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  6  1  0
  5  7  2  0
  8  9  2  0
  1 11  1  0
  4 11  2  0
  5 11  1  0
  8 12  1  0
 10 12  2  0
  6 13  2  0
  7 13  1  0
 14 12  1  1
 14 17  1  0
 15 18  1  0
 15 19  1  0
 16 20  1  1
 14 21  1  0
  2 22  1  0
  3 22  1  0
 16 22  1  0
 15 23  1  1
 17 23  2  0
 16 24  1  0
 18 24  1  0
 19 24  1  0
 17 25  1  0
 18 26  2  0
 20 27  2  0
 20 28  1  0
 21 29  2  0
 13 30  1  0
 21 30  1  0
  9 31  1  0
 10 31  1  0
 19 32  1  1
 22 32  1  0
M  END
> <Source_Id>
40154

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Ticarcillin cresyl sodium (USAN)""

> <Canonical_Smiles>
Cc1ccc(OC(=O)[C@H](C(=N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)O)c4ccsc4)cc1

> <MMDid>
42472

> <Molecular_Formula>
C22H22N2O6S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
474.09193

$$$$

  SciTegic01210911002D

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  2  4  1  0
  3  5  2  0
  6  7  2  0
  8 11  2  0
  9 11  1  0
 10 11  1  0
  2 12  2  0
  3 12  1  0
  6 13  1  0
  8 13  1  0
  4 14  2  0
  5 14  1  0
  9 15  2  0
 10 16  1  0
 12 17  1  0
 15 17  1  0
 13 18  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
  7 22  1  0
 18 22  1  0
  1 23  1  0
 14 23  1  0
M  END
> <Source_Id>
40156

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tifurac sodium (USAN)""

> <Canonical_Smiles>
CSc1ccc(cc1)C(=O)c2cc(CC(=O)O)cc3ccoc23

> <MMDid>
42473

> <Molecular_Formula>
C18H14O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
326.061281

$$$$

  SciTegic01210911002D

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  2  0
  3  6  1  0
  5  7  1  0
  7  9  1  0
  8 10  1  0
  1 12  1  0
  2 12  1  0
  8 12  1  0
 11 13  2  0
  5 14  1  0
 11 14  1  0
  8 15  1  1
  9 15  2  0
  7 16  2  0
 10 17  1  0
 12 17  1  0
  6 18  2  0
  6 19  1  0
  9 20  1  0
 10 21  2  0
  3 25  1  0
 16 25  1  0
 17 26  1  0
  4 27  1  0
 11 27  1  0
 22 28  1  0
 23 28  2  0
 24 28  2  0
 26 28  1  0
M  END
> <Source_Id>
40157

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tigemonam dicholine (USAN)""

> <Canonical_Smiles>
CC1(C)[C@@H](N=C(O)\C(=N/OCC(=O)O)\C2=CSC(=N)N2)C(=O)N1OS(=O)(=O)O

> <MMDid>
42474

> <Molecular_Formula>
C12H15N5O9S2

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
5

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
437.031122

$$$$

  SciTegic01210911002D

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  3  5  1  0
  4  6  2  0
  1  7  2  0
  3  8  2  0
  4  8  1  0
  5  9  2  0
  6  9  1  0
  2 10  2  0
  8 11  1  0
  9 12  1  0
 10 12  1  0
  7 13  1  0
 10 13  1  0
M  END
> <Source_Id>
40162

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tiodonium chloride (USAN/INN)""

> <Canonical_Smiles>
Clc1ccc(Ic2cccs2)cc1

> <MMDid>
42475

> <Molecular_Formula>
C10H8ClIS

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
321.90799171

$$$$

  SciTegic01210911002D

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  1 11  1  0
  3 11  2  0
  4 11  1  0
  2 12  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 13 15  1  0
 14 15  1  0
M  END
> <Source_Id>
40168

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Toliodium chloride (USAN/INN)""

> <Canonical_Smiles>
Cc1ccc(Ic2ccc(C)cc2)cc1

> <MMDid>
42476

> <Molecular_Formula>
C14H15I

> <H_Count>
15

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
310.021843

$$$$

  SciTegic01210911002D

 35 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  5  6  1  0
  7  8  2  0
  5 13  1  0
  9 13  2  0
  7 14  1  0
  9 14  1  0
 15  6  1  1
 16 10  1  1
 15 16  1  0
 11 17  1  0
 12 18  1  0
 19 10  1  1
  1 20  1  0
  2 20  1  0
 21  3  1  1
  8 21  1  0
 13 21  1  0
 22  4  1  1
 11 22  1  0
 16 22  1  0
 15 23  1  0
 17 23  1  0
 21 23  1  0
 24 18  1  1
 19 24  1  0
 22 24  1  0
 23 25  1  1
 14 26  2  0
 17 27  1  1
 18 28  2  0
 12 32  1  0
 19 33  1  0
 20 33  1  0
 20 34  1  0
 24 34  1  0
 29 35  1  0
 30 35  1  0
 31 35  2  0
 32 35  1  0
M  END
> <Source_Id>
40173

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Triamcinolone acetonide sodium phosphate (USAN)""

> <Canonical_Smiles>
CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COP(=O)(O)O

> <MMDid>
42477

> <Molecular_Formula>
C24H32FO9P

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
514.1768002

$$$$

  SciTegic01210911002D

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  2  0
  2  6  1  0
  1  7  1  0
  3  7  1  0
  4  7  1  0
  2  8  1  0
  3  8  1  0
  5  8  1  0
  1  9  1  0
  2 10  2  0
  3 11  2  0
M  END
> <Source_Id>
40178

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Troclosene potassium (USAN)""

> <Canonical_Smiles>
OC1=NC(=O)N(Cl)C(=O)N1Cl

> <MMDid>
42478

> <Molecular_Formula>
C3HCl2N3O3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
3

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
196.93949742

$$$$

  SciTegic01210911002D

 28 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  3  4  2  0
  3  5  1  0
  4  7  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 13  2  0
  8 13  1  0
 11 13  1  0
  2 14  1  0
  9 15  1  0
 10 16  2  0
 12 17  1  0
 15 18  2  0
 16 18  1  0
 14 19  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 23  1  0
 14 23  1  0
 15 23  1  0
 17 24  2  0
 17 25  1  0
 20 26  2  0
 21 27  2  0
 12 28  1  0
 16 28  1  0
M  END
> <Source_Id>
40185

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Varespladib sodium (USAN)""

> <Canonical_Smiles>
CCc1c(C(=O)C(=O)N)c2c(OCC(=O)O)cccc2n1Cc3ccccc3

> <MMDid>
42479

> <Molecular_Formula>
C21H20N2O5

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
2

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.137223

$$$$

  SciTegic01210911002D

 40 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 33 35  1  0
 34 36  1  0
 35 37  1  0
 36 38  1  0
 37 38  1  0
 37 39  1  1
 38 40  1  1
M  END
> <Source_Id>
40188

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Miriplatin hydrate (JAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.N[C@H]1CCCC[C@@H]1N

> <MMDid>
42480

> <Molecular_Formula>
C34H70N2O4

> <H_Count>
70

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
570.533558

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  3  5  2  0
  4  6  2  0
  1  9  1  0
  2  9  1  0
  3 10  1  0
  7 10  2  0
  4 11  1  0
  8 11  2  0
  7 12  1  0
  8 13  1  0
  5 14  1  0
 12 14  2  0
  6 15  1  0
 13 15  2  0
 12 16  1  0
 13 16  1  0
 10 17  1  0
 16 18  2  0
 17 19  2  0
 17 20  1  0
  9 21  1  0
 11 21  1  0
 14 22  1  0
 15 22  1  0
M  END
> <Source_Id>
40191

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Xanoxate sodium (USAN)""

> <Canonical_Smiles>
CC(C)Oc1ccc2Oc3ccc(cc3C(=O)c2c1)C(=O)O

> <MMDid>
42481

> <Molecular_Formula>
C17H14O5

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
298.084125

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  6  1  0
  3  6  1  0
  4  6  1  0
  5  6  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
 11 15  1  0
 12 15  1  0
 13 15  1  0
 14 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
M  END
> <Source_Id>
40200

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Zeniplatin (USAN/INN)""

> <Canonical_Smiles>
NCC(CN)(CO)CO.OC(=O)C1(CCC1)C(=O)O

> <MMDid>
42482

> <Molecular_Formula>
C11H22N2O6

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
11

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
278.147788

$$$$

  SciTegic01210911002D

 80 80  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 P   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  3  5  1  0
  1  6  1  0
  4  6  2  0
  2  7  1  0
  3  7  1  0
  4  7  1  0
  5  8  1  0
  5 15  1  0
  9 15  1  0
 10 15  1  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  1  0
 14 16  2  0
 17 18  2  0
 19 21  1  0
 17 22  1  0
 20 22  2  0
 18 23  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 21 31  1  0
 25 31  1  0
 26 31  1  0
 27 31  2  0
 21 32  1  0
 28 32  1  0
 29 32  1  0
 30 32  2  0
 33 34  2  0
 35 37  1  0
 33 38  1  0
 36 38  2  0
 34 39  1  0
 35 39  1  0
 36 39  1  0
 37 40  1  0
 37 47  1  0
 41 47  1  0
 42 47  1  0
 43 47  2  0
 37 48  1  0
 44 48  1  0
 45 48  1  0
 46 48  2  0
 49 50  2  0
 51 53  1  0
 49 54  1  0
 52 54  2  0
 50 55  1  0
 51 55  1  0
 52 55  1  0
 53 56  1  0
 53 63  1  0
 57 63  1  0
 58 63  1  0
 59 63  2  0
 53 64  1  0
 60 64  1  0
 61 64  1  0
 62 64  2  0
 65 66  2  0
 67 69  1  0
 65 70  1  0
 68 70  2  0
 66 71  1  0
 67 71  1  0
 68 71  1  0
 69 72  1  0
 69 79  1  0
 73 79  1  0
 74 79  1  0
 75 79  2  0
 69 80  1  0
 76 80  1  0
 77 80  1  0
 78 80  2  0
M  END
> <Source_Id>
40207

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Zoledronate trisodium (USAN)""

> <Canonical_Smiles>
OC(Cn1ccnc1)(P(=O)(O)O)P(=O)(O)O.OC(Cn2ccnc2)(P(=O)(O)O)P(=O)(O)O.OC(Cn3ccnc3)(P(=O)(O)O)P(=O)(O)O.OC(Cn4ccnc4)(P(=O)(O)O)P(=O)(O)O.OC(Cn5ccnc5)(P(=O)(O)O)P(=O)(O)O

> <MMDid>
42483

> <Molecular_Formula>
C25H50N10O35P10

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
25

> <N_Count>
10

> <O_Count>
35

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
10

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1359.981635

$$$$

  SciTegic01210911002D

 44 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  7  2  0
  2  8  1  0
  9 10  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 15 19  2  0
  8 20  1  0
 16 20  1  0
  9 21  1  0
 17 21  1  0
 11 22  1  0
 12 23  2  0
 15 23  1  0
 13 24  1  0
 16 24  2  0
 12 25  1  0
 17 25  1  0
 14 26  2  0
 18 26  1  0
 13 27  2  0
 19 27  1  0
 14 28  1  0
 20 28  2  0
 10 29  1  0
 11 30  1  0
 18 31  2  0
 21 32  1  0
 22 32  2  0
 22 33  1  0
 31 33  1  0
 31 34  1  0
 23 35  1  0
 27 35  1  0
 24 36  1  0
 28 36  1  0
 25 37  2  0
 32 37  1  0
 26 38  1  0
 33 38  2  0
 29 39  2  0
 29 40  1  0
 30 41  2  0
 30 42  1  0
 34 43  2  0
 34 44  1  0
M  END
> <Source_Id>
40219

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium copper chlorophyllin (JAN)""

> <Canonical_Smiles>
CCc1c(C)c2cc3[nH]c(cc4nc(C(CCC(=O)O)C4C)c(CC(=O)O)c5nc(cc1[nH]2)c(C)c5C(=O)O)C(=C3C=C)C

> <MMDid>
42484

> <Molecular_Formula>
C34H36N4O6

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
34

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
596.263486

$$$$

  SciTegic01210911002D

 40 44  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  3  4  2  0
  1  9  1  0
  3  9  1  0
  2 10  1  0
  4 10  1  0
  5 11  2  0
  7 11  1  0
  6 12  2  0
  8 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  2  0
  8 16  2  0
 13 17  2  0
 15 17  1  0
 14 18  1  0
 16 18  1  0
  9 19  2  0
 10 20  2  0
 13 21  1  0
 19 21  1  0
 14 22  2  0
 20 22  1  0
 17 23  1  0
 19 23  1  0
 18 24  2  0
 20 24  1  0
 11 37  1  0
 25 37  2  0
 26 37  2  0
 27 37  1  0
 12 38  1  0
 28 38  1  0
 29 38  2  0
 30 38  2  0
 15 39  1  0
 31 39  2  0
 32 39  2  0
 33 39  1  0
 16 40  1  0
 34 40  1  0
 35 40  2  0
 36 40  2  0
M  END
> <Source_Id>
40223

> <Source>
Internal

> <InChIConvertWarning>
 Problems/mismatches: Mobile-H( Mobile-H groups: Multiple instead of one, Attachment points, Number)

> <InChIConvertWarningFlags>
0
896
0
0

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bisdisulizole disodium (USAN)""

> <Canonical_Smiles>
OS(=O)(=O)C1=CC2=NC(=C3C=CC(=C4Nc5cc(cc(c5N4)S(=O)(=O)O)S(=O)(=O)O)C=C3)N=C2C(=C1)S(=O)(=O)O

> <MMDid>
42485

> <Molecular_Formula>
C20H14N4O12S4

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
4

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
629.94911

$$$$

  SciTegic01210911002D

 85 85  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  7  1  0
  2  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
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 43  4  1  1
 44  5  1  1
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 39 66  1  0
 45 67  1  0
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 51 70  2  0
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 51 83  1  0
 48 84  1  0
 59 84  1  0
 77 85  1  0
 78 85  2  0
 80 85  1  0
 81 85  1  0
M  END
> <Source_Id>
40231

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Mifamurtide (USAN)""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)[C@@H](C)N=C(O)CC[C@H](N=C(O)[C@@H](C)N=C(O)[C@H](C)O[C@@H]1C(O)[C@H](CO)O[C@H](O)[C@H]1N=C(C)O)C(=N)O)OC(=O)CCCCCCCCCCCCCCC

> <MMDid>
42486

> <Molecular_Formula>
C59H109N6O19P

> <H_Count>
109

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
59

> <N_Count>
6

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
1

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1236.748516

$$$$

  SciTegic01210911002D

 33 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
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    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
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    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  1  0
  6  7  1  0
  1 10  1  0
  2 10  1  0
  6 11  1  0
  9 12  1  0
 11 12  2  0
 13  8  1  1
 12 13  1  0
 14  8  1  1
  4 15  1  0
  5 16  1  0
 17 18  1  0
 11 19  1  0
 21  3  1  1
  7 21  1  0
 13 21  1  0
 22 10  1  1
 17 22  1  0
 20 22  1  0
 14 23  1  0
 20 23  1  0
 18 24  1  0
 21 24  1  0
 23 24  1  0
 15 25  2  0
 15 26  1  0
 16 27  2  0
 19 28  2  0
  9 29  1  0
 19 29  1  0
 16 30  1  0
 20 30  1  1
 14 31  1  0
 23 31  1  1
 17 32  1  1
 22 32  1  0
 18 33  1  1
 24 33  1  1
M  END
> <Source_Id>
40234

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Omtriptolide sodium (USAN)""

> <Canonical_Smiles>
CC(C)[C@]12O[C@@H]1[C@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@H]5C[C@H]7O[C@]47[C@H]2OC(=O)CCC(=O)O

> <MMDid>
42487

> <Molecular_Formula>
C24H28O9

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
460.173335

$$$$

  SciTegic01210911002D

 19 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  9 10  1  0
  3 12  1  0
  4 12  1  0
 11 12  1  0
  6 13  1  0
  8 13  1  0
  9 13  1  0
 10 14  1  0
 11 14  1  0
 14 18  1  0
 15 19  1  0
 16 19  2  0
 17 19  2  0
 18 19  1  0
M  END
> <Source_Id>
40243

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium tetradecyl sulfate (INN)""

> <Canonical_Smiles>
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O

> <MMDid>
42488

> <Molecular_Formula>
C14H30O4S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
294.186481

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  5  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  1 10  2  0
  2 10  1  0
  3 11  2  0
  4 11  1  0
  5 12  2  0
  6 12  1  0
  7 13  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  9 16  1  0
 11 16  1  0
 14 17  2  0
 14 18  1  0
 12 21  1  0
 13 21  1  0
 19 21  2  0
 20 21  2  0
M  END
> <Source_Id>
40244

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Acediasulfone sodium (INN)""

> <Canonical_Smiles>
Nc1ccc(cc1)S(=O)(=O)c2ccc(NCC(=O)O)cc2

> <MMDid>
42489

> <Molecular_Formula>
C14H14N2O4S

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
306.067429

$$$$

  SciTegic01210911002D

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  4  1  0
  3  4  1  0
M  END
> <Source_Id>
40245

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium perborate monohydrate (USAN)""

> <Canonical_Smiles>
OOB=O

> <MMDid>
42490

> <Molecular_Formula>
BHO3

> <H_Count>
1

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
0

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
59.005507

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  1  0
 18 20  1  0
 19 21  1  0
 15 23  2  0
 16 23  1  0
 22 23  1  0
 17 24  1  0
 18 24  1  0
 19 24  1  0
 22 24  1  0
 20 25  1  0
 21 26  1  0
M  END
> <Source_Id>
40246

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Benzoxonium chloride (INN)""

> <Canonical_Smiles>
CCCCCCCCCCCCN(CCO)(CCO)Cc1ccccc1

> <MMDid>
42491

> <Molecular_Formula>
C23H42NO2

> <H_Count>
42

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
23

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
364.321554

$$$$

  SciTegic01210911002D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  4  1  0
  2  5  1  0
  6  7  1  0
  6  9  1  0
  7 10  1  0
  8 11  1  0
 12 13  1  0
  8 14  2  0
  9 15  1  0
 10 15  1  0
 11 16  2  0
 15 18  1  0
 16 18  1  0
 17 18  1  0
  3 19  1  0
  4 19  1  0
  5 19  1  0
 12 19  1  0
 17 20  2  0
 18 21  1  0
 13 22  1  0
 17 22  1  0
 14 23  1  0
 16 23  1  0
M  END
> <Source_Id>
40248

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Penthienate bromide (NF XIII)""

> <Canonical_Smiles>
CCN(C)(CC)CCOC(=O)C(O)(C1CCCC1)c2cccs2

> <MMDid>
42492

> <Molecular_Formula>
C18H30NO3S

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
340.19464

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  1  0
 10 16  1  0
 11 18  2  0
 12 18  1  0
 13 19  2  0
 14 19  1  0
 15 20  1  0
 17 20  1  0
 18 22  1  0
 19 22  1  0
 21 22  1  0
  2 23  1  0
  3 23  1  0
 16 23  1  0
 17 23  1  0
 21 24  2  0
 22 25  1  0
 20 26  1  0
 21 26  1  0
M  END
> <Source_Id>
40250

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pipenzolate bromide (INN)""

> <Canonical_Smiles>
CCN1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <MMDid>
42493

> <Molecular_Formula>
C22H28NO3

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
354.206919

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  5  6  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  1  0
  5 19  1  0
  7 19  1  0
 15 20  2  0
 18 20  1  0
  6 21  1  0
 16 21  1  0
 16 22  1  0
 19 22  1  0
 17 23  2  0
 20 23  1  0
 15 24  1  0
 17 25  1  0
 24 25  2  0
  1 26  1  0
  2 26  1  0
 21 26  1  0
 22 26  1  0
 23 27  1  0
  8 28  1  0
  9 28  1  0
 10 28  1  0
 18 28  1  0
  3 29  1  0
 24 29  1  0
  4 30  1  0
 25 30  1  0
 11 31  1  0
 12 31  1  0
 13 32  1  0
 14 32  1  0
M  END
> <Source_Id>
40251

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Pinaverium bromide (INN)""

> <Canonical_Smiles>
COc1cc(Br)c(CN2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC

> <MMDid>
42494

> <Molecular_Formula>
C26H41BrNO4

> <H_Count>
41

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
26

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
1

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
510.2218966

$$$$

  SciTegic01210911002D

 26 30  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  7  8  1  0
  7 13  1  0
  8 13  1  0
 11 13  1  0
  5 14  2  0
  6 14  1  0
  9 15  1  0
 10 15  1  0
 16 12  1  1
 14 16  1  0
  9 17  1  0
 10 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
 16 21  1  0
  1 22  1  0
 11 22  1  0
 17 22  1  0
 18 22  1  0
 12 23  1  0
 21 24  2  0
 15 25  1  0
 21 25  1  0
 19 26  1  0
 20 26  1  0
M  END
> <Source_Id>
40252

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cimetropium bromide (INN)""

> <Canonical_Smiles>
CN1(CC2CC2)C3CC(CC1C4OC34)OC(=O)[C@@H](CO)c5ccccc5

> <MMDid>
42495

> <Molecular_Formula>
C21H28NO4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
358.201834

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 B   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
  9 11  2  0
 10 12  2  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  RAD  2   6   1  12   1
M  END
> <Source_Id>
40257

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Phenylmercuric borate (INN)""

> <Canonical_Smiles>
OB(O)O.c1cc[c]cc1.c2cc[c]cc2

> <MMDid>
42496

> <Molecular_Formula>
C12H13BO3

> <H_Count>
13

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
1

> <C_Count>
12

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
215.099407

$$$$

  SciTegic01210911002D

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 14 17  1  0
 15 18  2  0
 16 19  1  0
 17 21  2  0
 18 21  1  0
 20 21  1  0
  2 22  1  0
  3 22  1  0
 19 22  1  0
 20 22  1  0
M  END
> <Source_Id>
40258

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Benzododecinium chloride (INN)""

> <Canonical_Smiles>
CCCCCCCCCCCCN(C)(C)Cc1ccccc1

> <MMDid>
42497

> <Molecular_Formula>
C21H38N

> <H_Count>
38

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
304.300424

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
  1  5  1  0
  6  8  2  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  2  0
  2 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 14 19  2  0
 15 19  1  0
 16 20  1  0
 18 20  1  0
 19 20  1  0
  3 21  1  0
  4 21  1  0
  5 21  1  0
 17 21  1  0
M  END
> <Source_Id>
40259

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Emepronium bromide (INN)""

> <Canonical_Smiles>
CCN(C)(C)C(C)CC(c1ccccc1)c2ccccc2

> <MMDid>
42498

> <Molecular_Formula>
C20H28N

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
1

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.222174

$$$$

  SciTegic01210911002D

 34 39  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
  3  5  2  0
  3  6  1  0
  4  7  2  0
  4  8  1  0
  9 11  2  0
 10 12  2  0
  5 13  1  0
  6 14  2  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
  1 21  1  0
  2 22  1  0
 13 23  2  0
 14 23  1  0
 15 24  2  0
 16 24  1  0
 17 25  2  0
 18 26  2  0
 21 27  2  0
 23 27  1  0
 22 28  2  0
 24 28  1  0
 29 30  2  0
 19 31  2  0
 21 31  1  0
 25 31  1  0
 20 32  2  0
 22 32  1  0
 26 32  1  0
 25 33  1  0
 27 33  1  0
 29 33  1  0
 26 34  1  0
 28 34  1  0
 30 34  1  0
M  END
> <Source_Id>
40261

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fazadinium bromide (INN)""

> <Canonical_Smiles>
CC1=C(N(N=NN2C3=CC=CC=N3C(=C2c4ccccc4)C)C5=CC=CC=N15)c6ccccc6

> <MMDid>
42499

> <Molecular_Formula>
C28H24N6

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
6

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.206244

$$$$

  SciTegic01210911002D

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 As  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 H   0  0
  1  3  1  0
  2  4  2  0
  1  6  2  0
  2  6  1  0
  3  7  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  1  0
  8 10  1  0
  5 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  1  0
  9 15  2  0
M  END
> <Source_Id>
40262

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Glycobiarsol (INN)""

> <Canonical_Smiles>
OCC(=O)Nc1ccc(cc1)[As](=O)(O)O

> <MMDid>
42500

> <Molecular_Formula>
C8H11AsNO5

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
1

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
1

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
276.9931454

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  2  0
  2  3  1  0
  1  4  1  0
  2  5  2  0
  4  6  2  0
  5  6  1  0
  4  7  1  0
  6  8  1  0
  3 15  1  0
  9 15  1  0
 10 15  2  0
 11 15  2  0
  5 16  1  0
 12 16  1  0
 13 16  2  0
 14 16  2  0
 17 19  2  0
 18 19  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
 20 23  1  0
 22 24  1  0
 19 31  1  0
 25 31  1  0
 26 31  2  0
 27 31  2  0
 21 32  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
M  END
> <Source_Id>
40263

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Stibophen (NF XIV)""

> <Canonical_Smiles>
Oc1cc(cc(c1O)S(=O)(=O)O)S(=O)(=O)O.Oc2cc(cc(c2O)S(=O)(=O)O)S(=O)(=O)O

> <MMDid>
42501

> <Molecular_Formula>
C12H12O16S4

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
539.900824

$$$$

  SciTegic01210911002D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
  6 10  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 14 15  1  0
 10 17  2  0
 11 17  1  0
 16 17  1  0
 12 18  2  0
 13 18  1  0
 16 19  1  0
 18 19  1  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
 14 20  1  0
 15 21  1  0
 19 21  1  0
M  END
> <Source_Id>
40264

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bibenzonium bromide (INN)""

> <Canonical_Smiles>
CN(C)(C)CCOC(Cc1ccccc1)c2ccccc2

> <MMDid>
42502

> <Molecular_Formula>
C19H26NO

> <H_Count>
26

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
284.201439

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 Br  0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  6  2  0
  5  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  END
> <Source_Id>
40265

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bibrocathol (INN)""

> <Canonical_Smiles>
Oc1c(O)c(Br)c(Br)c(Br)c1Br

> <MMDid>
42503

> <Molecular_Formula>
C6H2Br4O2

> <H_Count>
2

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
6

> <N_Count>
0

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
4

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
421.6788304

$$$$

  SciTegic01210911002D

 24 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  2  0
  1  4  1  0
  3  4  2  0
  2  5  1  0
  3  6  1  0
  5  6  2  0
  4  7  1  0
  5  8  1  0
  6 12  1  0
  9 12  1  0
 10 12  2  0
 11 12  2  0
 13 14  2  0
 13 16  1  0
 15 16  2  0
 14 17  1  0
 15 18  1  0
 17 18  2  0
 16 19  1  0
 17 20  1  0
 18 24  1  0
 21 24  1  0
 22 24  2  0
 23 24  2  0
M  END
> <Source_Id>
40266

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium dobesilate (INN)""

> <Canonical_Smiles>
Oc1ccc(O)c(c1)S(=O)(=O)O.Oc2ccc(O)c(c2)S(=O)(=O)O

> <MMDid>
42504

> <Molecular_Formula>
C12H12O10S2

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
379.987192

$$$$

  SciTegic01210911002D

 20 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 I   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  5  7  2  0
  5  8  1  0
  6  9  1  0
  8  9  2  0
  6 10  1  0
  3 11  2  0
  8 11  1  0
  9 12  1  0
  7 16  1  0
 13 16  1  0
 14 16  2  0
 15 16  2  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
M  END
> <Source_Id>
40267

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Chiniofon (INN)""

> <Canonical_Smiles>
OC(=O)O.Oc1c(I)cc(c2cccnc12)S(=O)(=O)O

> <MMDid>
42505

> <Molecular_Formula>
C10H8INO7S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
1

> <O_Count>
7

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
1

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
412.906618

$$$$

  SciTegic01210911002D

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    0.0000    0.0000    0.0000 C   0  0
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  2  4  2  0
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 23 29  1  0
 24 29  2  0
 25 29  2  0
 10 30  1  0
 26 30  1  0
 27 30  2  0
 28 30  2  0
M  END
> <Source_Id>
40268

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Azapentacene""

> <Canonical_Smiles>
OS(=O)(=O)C1=CC2=NC3=CC4Nc5ccc(cc5N=C4C=C3NC2C=C1)S(=O)(=O)O

> <MMDid>
42506

> <Molecular_Formula>
C18H14N4O6S2

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
4

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
446.035478

$$$$

  SciTegic01210911002D

 26 28  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 S   0  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
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  1 16  1  0
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 14 26  1  0
 16 26  1  0
M  END
> <Source_Id>
40269

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Azidocillin sodium salt""

> <Canonical_Smiles>
CC1(C)SC2[C@@H](N=C(O)[C@@H](N=N=N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O

> <MMDid>
42507

> <Molecular_Formula>
C16H18N5O4S

> <H_Count>
18

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
5

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
376.107951

$$$$

  SciTegic01210911002D

 96100  0  0  0  0            999 V2000
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 91 96  1  0
M  END
> <Source_Id>
40270

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Bumadizone calcium salt hemihydrate""

> <Canonical_Smiles>
CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c2ccccc2.CCCCC(C(=O)O)C(=O)N(Nc3ccccc3)c4ccccc4.CCCCC(C(=O)O)C(=O)N(Nc5ccccc5)c6ccccc6.CCCCC(C(=O)O)C(=O)N(Nc7ccccc7)c8ccccc8

> <MMDid>
42508

> <Molecular_Formula>
C76H88N8O12

> <H_Count>
88

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
76

> <N_Count>
8

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1304.652172

$$$$

  SciTegic01210911002D

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  3  1  0
  4  2  1  1
  4  5  1  0
  3  6  2  0
  4  6  1  0
  3  7  1  0
  5  8  2  0
  5  9  1  0
  2 10  1  0
M  END
> <Source_Id>
40271

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Acetylcysteine sodium salt""

> <Canonical_Smiles>
CC(=N[C@H](CS)C(=O)O)O

> <MMDid>
42509

> <Molecular_Formula>
C5H9NO3S

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
163.030315

$$$$

  SciTegic01210911002D

 24 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 17 20  1  0
 18 21  1  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
M  END
> <Source_Id>
40273

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Zinc acexamate""

> <Canonical_Smiles>
CC(=NCCCCCC(=O)O)O.CC(=NCCCCCC(=O)O)O

> <MMDid>
42510

> <Molecular_Formula>
C16H30N2O6

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
16

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
346.210388

$$$$

  SciTegic01210911002D

 10 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  3  6  1  0
  2  7  1  0
  5  7  2  0
  1  8  1  0
  4  9  2  0
  8  9  1  0
  5 10  1  0
M  END
> <Source_Id>
40275

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Allopurinol sodium""

> <Canonical_Smiles>
Oc1ncnc2c[nH]nc12

> <MMDid>
42511

> <Molecular_Formula>
C5H4N4O

> <H_Count>
4

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
136.038511

$$$$

  SciTegic01210911002D

 18 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  1
  3  6  1  0
  4  6  2  0
  4  7  1  0
  5  8  2  0
  5  9  1  0
 10 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  1
 12 15  1  0
 13 15  2  0
 13 16  1  0
 14 17  2  0
 14 18  1  0
M  END
> <Source_Id>
40278

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium pidolate""

> <Canonical_Smiles>
OC(=O)[C@H]1CCC(=N1)O.OC(=O)[C@H]2CCC(=N2)O

> <MMDid>
42512

> <Molecular_Formula>
C10H14N2O6

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
6

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
258.085188

$$$$

  SciTegic01210911002D

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  6  1  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
  4 22  1  0
  5 22  1  0
 20 22  1  0
 21 23  2  0
  7 24  1  0
 21 24  1  0
M  END
> <Source_Id>
40279

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Carbaethopendecine bromide""

> <Canonical_Smiles>
CCCCCCCCCCCCCCC(C(=O)OCC)N(C)(C)C

> <MMDid>
42513

> <Molecular_Formula>
C21H44NO2

> <H_Count>
44

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
21

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
342.337204

$$$$

  SciTegic01210911002D

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  6  2  0
  4  7  2  0
  6  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  5 14  1  0
  7 14  1  0
M  END
> <Source_Id>
40280

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"o-Carbamoylphenoxyacetic acid sodium salt""

> <Canonical_Smiles>
OC(=O)COc1ccccc1C(=N)O

> <MMDid>
42514

> <Molecular_Formula>
C9H9NO4

> <H_Count>
9

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
9

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
195.053159

$$$$

  SciTegic01210911002D

 26 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 22  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
  2 25  1  0
  3 25  1  0
 22 25  1  0
 23 25  1  0
 24 26  1  0
M  END
> <Source_Id>
40284

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cethexonium bromide""

> <Canonical_Smiles>
CCCCCCCCCCCCCCCCN(C)(C)C1CCCCC1O

> <MMDid>
42515

> <Molecular_Formula>
C24H50NO

> <H_Count>
50

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
1

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
368.389239

$$$$

  SciTegic01210911002D

 36 38  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 P   0  0
    0.0000    0.0000    0.0000 P   0  0
  1  2  2  0
  5  3  1  1
  6  4  1  1
  1  7  1  0
  5  8  1  0
  6  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
  7 16  2  0
 15 16  1  0
  2 17  1  0
 13 17  1  1
 15 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  1
  9 21  1  1
 10 22  1  1
 11 23  1  1
 12 24  1  1
 15 25  2  0
  4 30  1  0
  6 31  1  0
 13 31  1  0
  5 32  1  0
 14 32  1  0
 14 33  1  1
 26 35  1  0
 27 35  2  0
 30 35  1  0
 34 35  1  0
 28 36  1  0
 29 36  2  0
 33 36  1  0
 34 36  1  0
M  END
> <Source_Id>
40285

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Uridine 5'-diphosphoglucose disodium""

> <Canonical_Smiles>
OC[C@@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N3C=CC(=NC3=O)O)[C@@H](O)[C@H](O)[C@H]1O

> <MMDid>
42516

> <Molecular_Formula>
C15H24N2O17P2

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
15

> <N_Count>
2

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
566.055027

$$$$

  SciTegic01210911002D

 32 35  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  4  5  1  0
  6  7  2  0
 12  1  1  1
  8 12  1  0
  4 13  1  0
  9 13  2  0
  6 14  1  0
  9 14  1  0
 15  5  1  1
 16  8  1  1
 15 16  1  0
 10 17  1  0
 11 18  1  0
 19  2  1  1
  7 19  1  0
 13 19  1  0
 20  3  1  1
 10 20  1  0
 16 20  1  0
 15 21  1  0
 17 21  1  0
 19 21  1  0
 12 22  1  0
 18 22  1  0
 20 22  1  0
 21 23  1  1
 14 24  2  0
 17 25  1  1
 18 26  2  0
 22 27  1  1
 11 31  1  0
 28 32  1  0
 29 32  2  0
 30 32  2  0
 31 32  1  0
M  END
> <Source_Id>
40288

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dexamethasone sodium hemisulfate""

> <Canonical_Smiles>
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(=O)(=O)O

> <MMDid>
42517

> <Molecular_Formula>
C22H29FO8S

> <H_Count>
29

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
22

> <N_Count>
0

> <O_Count>
8

> <F_Count>
1

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
472.1567192

$$$$

  SciTegic01210911002D

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  4  5  2  0
  1  8  1  0
  6  8  2  0
  4  9  1  0
  7  9  2  0
  5 10  1  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
  9 15  1  0
  3 16  1  0
 11 16  1  0
 20 21  2  0
 17 24  1  0
 22 24  2  0
 20 25  1  0
 23 25  2  0
 21 26  1  0
 24 26  1  0
 23 27  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 25 31  1  0
 19 32  1  0
 27 32  1  0
M  END
> <Source_Id>
40291

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Dimecrotic acid magnesium salt""

> <Canonical_Smiles>
COc1ccc(\C(=C\C(=O)O)\C)c(OC)c1.COc2ccc(\C(=C\C(=O)O)\C)c(OC)c2

> <MMDid>
42518

> <Molecular_Formula>
C24H28O8

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
444.17842

$$$$

  SciTegic01210911002D

 36 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  5  9  2  0
  6 10  1  0
  7 11  2  0
 12 14  1  0
 13 15  2  0
 16 17  1  0
  8 22  2  0
  9 22  1  0
 12 23  2  0
 13 23  1  0
 22 23  1  0
 10 24  2  0
 11 24  1  0
 14 25  2  0
 15 25  1  0
 16 26  1  0
 18 26  1  0
 17 27  1  0
 19 27  1  0
 18 28  1  0
 19 28  1  0
 21 29  1  0
 24 29  1  0
 20 30  1  0
 25 30  1  0
 29 31  1  0
  1 32  1  0
 20 32  1  0
 26 32  1  0
 27 32  1  0
 21 33  1  0
 30 34  2  0
 31 35  2  0
 28 36  1  1
 31 36  1  0
M  END
> <Source_Id>
40294

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fentonium bromide (INN)""

> <Canonical_Smiles>
CN1(CC(=O)c2ccc(cc2)c3ccccc3)C4CCC1CC(C4)OC(=O)C(CO)c5ccccc5

> <MMDid>
42519

> <Molecular_Formula>
C31H34NO4

> <H_Count>
34

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
484.248784

$$$$

  SciTegic01210911002D

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  4
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000    0.0000    0.0000 Cl  0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 O   0  0
    0.0000    0.0000    0.0000 S   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  2  0
  4  8  2  0
  5  8  1  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  9 11  1  0
  6 12  1  0
 10 12  2  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
 11 17  1  0
 13 17  1  0
 13 18  1  0
 14 18  2  0
 14 19  1  0
 12 22  1  0
 16 22  1  0
 20 22  2  0
 21 22  2  0
M  RAD  1   2   1
M  END
> <Source_Id>
40295

> <Source>
Internal

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fenquizone potassium salt""

> <Canonical_Smiles>
NS(=O)(=O)c1cc2C(=NC(Nc2cc1Cl)C3=C[C]CC=C3)O

> <MMDid>
42520

> <Molecular_Formula>
C14H12ClN3O3S

> <H_Count>
12

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
3

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
337.02879071

$$$$

  SciTegic01210911002D

 15 15  0  0  1  0            999 V2000
    0.8880    3.5000    0.0000 O   0  0
    4.3520    3.5000    0.0000 O   0  0
    2.6200    0.5000    0.0000 O   0  0
    1.7540    2.0000    0.0000 N   0  0
    3.4860    2.0000    0.0000 N   0  0
    2.6200    3.5000    0.0000 C   0  0
    3.1200    4.3660    0.0000 C   0  0
    2.1200    4.3660    0.0000 C   0  0
    1.7540    3.0000    0.0000 C   0  0
    3.4860    3.0000    0.0000 C   0  0
    4.1200    4.3660    0.0000 C   0  0
    2.6200    5.2320    0.0000 C   0  0
    1.1200    4.3660    0.0000 C   0  0
    2.6200    1.5000    0.0000 C   0  0
    0.6200    5.2320    0.0000 C   0  0
  1  9  2  0
  2 10  2  0
  3 14  1  0
  4  9  1  0
  4 14  1  0
  5 10  1  0
  5 14  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
 13 15  2  0
M  END
> <Source>
Internal

> <Source_Id>
40297

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Aprobarbital""

> <Canonical_Smiles>
CC(C)C1(CC=C)C(=O)NC(=NC1=O)O

> <MMDid>
42521

> <Molecular_Formula>
C10H14N2O3

> <H_Count>
14

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
10

> <N_Count>
2

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
210.100443

$$$$

  SciTegic01210911002D

 23 27  0  0  1  0            999 V2000
    3.3510    3.0750    0.0000 O   0  0
    3.1200    0.6200    0.0000 O   0  0
    3.1200    5.4240    0.0000 O   0  0
    7.2810    2.0710    0.0000 N   0  0
    4.8100    2.5470    0.0000 C   0  0  2  0  0  0
    5.6330    2.0710    0.0000 C   0  0  2  0  0  0
    6.4570    2.5470    0.0000 C   0  0  1  0  0  0
    5.3590    3.2440    0.0000 C   0  0
    3.9860    2.0710    0.0000 C   0  0  2  0  0  0
    4.8100    3.4980    0.0000 C   0  0
    6.7120    3.2440    0.0000 C   0  0
    6.4570    3.4980    0.0000 C   0  0
    5.6330    3.9730    0.0000 C   0  0
    5.6330    1.1200    0.0000 C   0  0
    3.9860    1.1200    0.0000 C   0  0  2  0  0  0
    3.9860    3.9730    0.0000 C   0  0
    8.2370    1.7780    0.0000 C   0  0
    7.5040    1.0960    0.0000 C   0  0
    4.8100    0.6440    0.0000 C   0  0
    5.6330    4.9240    0.0000 C   0  0
    3.9860    4.9240    0.0000 C   0  0
    4.8100    5.4000    0.0000 C   0  0
    3.1200    6.4240    0.0000 C   0  0
  9  1  1  6
  1 16  1  0
 15  2  1  6
  3 21  1  0
  3 23  1  0
  4  7  1  0
  4 11  1  0
  4 17  1  0
  4 18  1  0
  5  6  1  0
  5  8  1  1
  5  9  1  0
  5 10  1  6
  6  7  1  0
  6 14  1  6
  7 12  1  1
  8 11  1  0
  9 15  1  0
 10 13  2  0
 10 16  1  0
 12 13  1  0
 13 20  1  0
 14 19  2  0
 15 19  1  0
 16 21  2  0
 20 22  2  0
 21 22  1  0
M  END
> <Source>
Internal

> <Source_Id>
40298

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Codeine methylbromide""

> <Canonical_Smiles>
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3(C)C

> <MMDid>
42522

> <Molecular_Formula>
C19H24NO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
314.175619

$$$$

  SciTegic01210911002D

 12  6  0  0  0  0            999 V2000
    4.5980    1.7500    0.0000 O   0  0
    3.7320    1.2500    0.0000 N   0  0
    5.4640    1.2500    0.0000 N   0  0
    2.0000   -0.7500    0.0000 N   0  0
    2.0000    1.2500    0.0000 N   0  0
    3.7320   -1.7500    0.0000 N   0  0
    5.4640   -0.7500    0.0000 N   0  0
    4.5980    0.7500    0.0000 C   0  0
    2.8660   -0.2500    0.0000 C   0  0
    2.8660    0.7500    0.0000 C   0  0
    3.7320   -0.7500    0.0000 C   0  0
    4.5980   -0.2500    0.0000 C   0  0
  1  2  2  0
  3  8  3  0
  4  9  3  0
  5 10  3  0
  6 11  3  0
  7 12  3  0
M  END
> <Source>
Internal

> <Source_Id>
40300

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Nitroprusside""

> <Canonical_Smiles>
N=O.C#N.C#N.C#N.C#N.C#N

> <MMDid>
42523

> <Molecular_Formula>
C5H6N6O

> <H_Count>
6

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
5

> <N_Count>
6

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
166.060309

$$$$

  SciTegic01210911002D

 30 28  0  0  1  0            999 V2000
    4.0010    0.3100    0.0000 O   0  0
    3.1350    2.8100    0.0000 O   0  0
   12.6610    0.3100    0.0000 O   0  0
   13.5270    2.8100    0.0000 O   0  0
    4.8670    2.8100    0.0000 O   0  0
   11.7950    2.8100    0.0000 O   0  0
    2.2690    0.3100    0.0000 O   0  0
   14.3930    0.3100    0.0000 O   0  0
    5.7330    0.3100    0.0000 O   0  0
   10.9290    0.3100    0.0000 O   0  0
    0.5370    1.3100    0.0000 O   0  0
   16.1250    1.3100    0.0000 O   0  0
    7.4650    1.3100    0.0000 O   0  0
    6.5990    2.8100    0.0000 O   0  0
    9.1970    1.3100    0.0000 O   0  0
   10.0630    2.8100    0.0000 O   0  0
    4.0010    1.3100    0.0000 C   0  0  1  0  0  0
    3.1350    1.8100    0.0000 C   0  0  1  0  0  0
   12.6610    1.3100    0.0000 C   0  0  1  0  0  0
   13.5270    1.8100    0.0000 C   0  0  1  0  0  0
    4.8670    1.8100    0.0000 C   0  0  2  0  0  0
   11.7950    1.8100    0.0000 C   0  0  2  0  0  0
    2.2690    1.3100    0.0000 C   0  0  1  0  0  0
   14.3930    1.3100    0.0000 C   0  0  1  0  0  0
    5.7330    1.3100    0.0000 C   0  0
   10.9290    1.3100    0.0000 C   0  0
    1.4030    1.8100    0.0000 C   0  0
   15.2590    1.8100    0.0000 C   0  0
    6.5990    1.8100    0.0000 C   0  0
   10.0630    1.8100    0.0000 C   0  0
 17  1  1  1
 18  2  1  1
 19  3  1  6
 20  4  1  6
 21  5  1  1
 22  6  1  6
 23  7  1  6
 24  8  1  1
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 29  2  0
 15 30  1  0
 16 30  2  0
 17 18  1  0
 17 21  1  0
 18 23  1  0
 19 20  1  0
 19 22  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
M  END
> <Source>
Internal

> <Source_Id>
40301

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Calcium Gluceptate""

> <Canonical_Smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)O

> <MMDid>
42524

> <Molecular_Formula>
C14H28O16

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
14

> <N_Count>
0

> <O_Count>
16

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
452.13774

$$$$

  SciTegic01210911002D

 20 21  0  0  1  0            999 V2000
    4.0010    4.6200    0.0000 O   0  0
    4.8670    3.1200    0.0000 O   0  0
    6.8380    7.9050    0.0000 N   0  0
    7.5750    6.9220    0.0000 C   0  0  2  0  0  0
    7.3160    5.9560    0.0000 C   0  0  2  0  0  0
    9.4060    6.1640    0.0000 C   0  0
    9.1480    5.1980    0.0000 C   0  0
    4.9720    6.1140    0.0000 C   0  0
    5.7810    4.7130    0.0000 C   0  0
    4.8670    5.1200    0.0000 C   0  0
    6.9420    8.9000    0.0000 C   0  0
    5.9240    8.3120    0.0000 C   0  0
    4.0010    3.6200    0.0000 C   0  0
    3.1350    3.1200    0.0000 C   0  0
    2.2690    3.6200    0.0000 C   0  0
    3.1350    2.1200    0.0000 C   0  0
    1.4030    3.1200    0.0000 C   0  0
    2.2690    1.6200    0.0000 C   0  0
    0.5370    3.6200    0.0000 C   0  0
    2.2690    0.6200    0.0000 C   0  0
  1 10  1  0
  1 13  1  0
  2 13  2  0
  3  4  1  0
  3  5  1  0
  3 11  1  0
  3 12  1  0
  4  6  1  0
  4  8  1  6
  5  7  1  6
  5  9  1  0
  6  7  1  0
  8 10  1  0
  9 10  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
M  END
> <Source>
Internal

> <Source_Id>
40304

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Anisotropine Methylbromide""

> <Canonical_Smiles>
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)N2(C)C

> <MMDid>
42525

> <Molecular_Formula>
C17H32NO2

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
282.243304

$$$$

  SciTegic01210911002D

 14 13  0  0  1  0            999 V2000
    1.3970    0.0000    0.0000 O   0  0
    0.8970    1.5390    0.0000 O   0  0
    3.1570    0.2790    0.0000 O   0  0
    2.4850    2.3480    0.0000 O   0  0
    0.5370    6.8230    0.0000 N   0  0
    2.2690    7.8230    0.0000 N   0  0
    1.4030    6.3230    0.0000 C   0  0  1  0  0  0
    2.2690    6.8230    0.0000 C   0  0  1  0  0  0
    1.4030    5.3230    0.0000 C   0  0
    3.1350    6.3230    0.0000 C   0  0
    2.2690    4.8230    0.0000 C   0  0
    3.1350    5.3230    0.0000 C   0  0
    2.2060    0.5880    0.0000 C   0  0
    1.8970    1.5390    0.0000 C   0  0
  1 13  1  0
  2 14  1  0
  3 13  2  0
  4 14  2  0
  7  5  1  1
  8  6  1  6
  7  8  1  0
  7  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 13 14  1  0
M  END
> <Source>
Internal

> <Source_Id>
40305

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oxaliplatin""

> <Canonical_Smiles>
N[C@@H]1CCCC[C@H]1N.OC(=O)C(=O)O

> <MMDid>
42526

> <Molecular_Formula>
C8H16N2O4

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
204.111008

$$$$

  SciTegic01210911002D

 35 34  0  0  0  0            999 V2000
    4.8670    2.5000    0.0000 O   0  0
    5.7330    4.0000    0.0000 O   0  0
   11.7950    1.5000    0.0000 O   0  0
    4.8670    4.5000    0.0000 O   0  0
    9.1970    0.0000    0.0000 O   0  0
    8.3310    7.5000    0.0000 O   0  0
    8.3310    1.5000    0.0000 O   0  0
    6.5990    7.5000    0.0000 O   0  0
   15.2590    2.5000    0.0000 O   0  0
    1.4030    5.5000    0.0000 O   0  0
    7.4650    3.0000    0.0000 N   0  0
   10.0630    2.5000    0.0000 N   0  0
    6.5990    5.5000    0.0000 N   0  0
   12.6610    3.0000    0.0000 N   0  0
    4.0010    6.0000    0.0000 N   0  0
    8.3310    2.5000    0.0000 C   0  0
    7.4650    4.0000    0.0000 C   0  0
    9.1970    3.0000    0.0000 C   0  0
    6.5990    4.5000    0.0000 C   0  0
    6.5990    2.5000    0.0000 C   0  0
   10.9290    3.0000    0.0000 C   0  0
    5.7330    6.0000    0.0000 C   0  0
   10.0630    1.5000    0.0000 C   0  0
    7.4650    6.0000    0.0000 C   0  0
    5.7330    3.0000    0.0000 C   0  0
   11.7950    2.5000    0.0000 C   0  0
    4.8670    5.5000    0.0000 C   0  0
    9.1970    1.0000    0.0000 C   0  0
    7.4650    7.0000    0.0000 C   0  0
   13.5270    2.5000    0.0000 C   0  0
    3.1350    5.5000    0.0000 C   0  0
   14.3930    3.0000    0.0000 C   0  0
    2.2690    6.0000    0.0000 C   0  0
   16.1250    3.0000    0.0000 C   0  0
    0.5370    6.0000    0.0000 C   0  0
  1 25  1  0
  2 25  2  0
  3 26  2  0
  4 27  2  0
  5 28  1  0
  6 29  1  0
  7 28  2  0
  8 29  2  0
  9 32  1  0
  9 34  1  0
 10 33  1  0
 10 35  1  0
 11 16  1  0
 11 17  1  0
 11 20  1  0
 12 18  1  0
 12 21  1  0
 12 23  1  0
 13 19  1  0
 13 22  1  0
 13 24  1  0
 14 26  1  0
 14 30  1  0
 15 27  1  0
 15 31  1  0
 16 18  1  0
 17 19  1  0
 20 25  1  0
 21 26  1  0
 22 27  1  0
 23 28  1  0
 24 29  1  0
 30 32  1  0
 31 33  1  0
M  END
> <Source>
Internal

> <Source_Id>
40306

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadoversetamide""

> <Canonical_Smiles>
COCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOC)CC(=O)O)CC(=O)O

> <MMDid>
42527

> <Molecular_Formula>
C20H37N5O10

> <H_Count>
37

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
507.254045

$$$$

  SciTegic01210911002D

 77 72  0  0  1  0            999 V2000
    8.7620   15.1440    0.0000 O   0  0
   26.3100    5.0130    0.0000 O   0  0
   10.5360   16.1680    0.0000 O   0  0
   26.3100    7.0610    0.0000 O   0  0
   14.4140    9.8670    0.0000 O   0  0
   18.9140    7.2690    0.0000 O   0  0
   12.9140    9.0010    0.0000 O   0  0
   18.9140    5.5370    0.0000 O   0  0
    7.9500   14.5990    0.0000 O   0  0
   24.5120    1.0370    0.0000 O   0  0
    6.2180   13.5990    0.0000 O   0  0
   26.2440    2.0370    0.0000 O   0  0
   11.4140   11.5990    0.0000 N   0  0  2  0  0  0
   21.9140    5.5370    0.0000 N   0  0  2  0  0  0
   10.5480   12.0990    0.0000 C   0  0  1  0  0  0
   22.7800    5.0370    0.0000 C   0  0  1  0  0  0
   12.2800   12.0990    0.0000 C   0  0
   21.9140    6.5370    0.0000 C   0  0
   11.9140   10.7330    0.0000 C   0  0
   20.9140    5.5370    0.0000 C   0  0
   10.5480   13.0990    0.0000 C   0  0
   23.6460    5.5370    0.0000 C   0  0
   12.2800   13.0990    0.0000 C   0  0
   22.7800    7.0370    0.0000 C   0  0
   10.9140   10.7330    0.0000 C   0  0
   21.4140    4.6710    0.0000 C   0  0
    9.6820   11.5990    0.0000 C   0  0
   22.7800    4.0370    0.0000 C   0  0
   11.4140   13.5990    0.0000 C   0  0
   23.6460    6.5370    0.0000 C   0  0
   12.9140   10.7330    0.0000 C   0  0
   20.4140    6.4030    0.0000 C   0  0
    9.6380   13.6060    0.0000 C   0  0
   24.5400    5.0020    0.0000 C   0  0
    8.8160   12.0990    0.0000 C   0  0
   23.6460    3.5370    0.0000 C   0  0
   11.4300   14.6410    0.0000 C   0  0
   24.5400    7.0720    0.0000 C   0  0
    9.6300   14.6480    0.0000 C   0  0
   25.4460    5.5160    0.0000 C   0  0
   10.5320   15.1680    0.0000 C   0  0
   25.4460    6.5580    0.0000 C   0  0
   13.4140    9.8670    0.0000 C   0  0
   19.4140    6.4030    0.0000 C   0  0
    8.8160   13.0990    0.0000 C   0  0
   23.6460    2.5370    0.0000 C   0  0
    7.9500   11.5990    0.0000 C   0  0
   24.5120    4.0370    0.0000 C   0  0
    7.9500   13.5990    0.0000 C   0  0
   24.5120    2.0370    0.0000 C   0  0
    7.0840   12.0990    0.0000 C   0  0
   25.3780    3.5370    0.0000 C   0  0
    7.0840   13.0990    0.0000 C   0  0
   25.3780    2.5370    0.0000 C   0  0
   14.9140    9.0010    0.0000 C   0  0
   17.9140    7.2690    0.0000 C   0  0
   15.9140    9.0010    0.0000 C   0  0
   17.4140    8.1350    0.0000 C   0  0
    8.7580   16.1440    0.0000 C   0  0
   27.1780    5.5090    0.0000 C   0  0
   16.4140    8.1350    0.0000 C   0  0
   11.4040   16.6650    0.0000 C   0  0
   26.3060    8.0610    0.0000 C   0  0
    7.0840   15.0990    0.0000 C   0  0
   23.6460    0.5370    0.0000 C   0  0
    5.3520   13.0990    0.0000 C   0  0
   26.2440    1.0370    0.0000 C   0  0
    2.8060   12.0360    0.0000 H   0  0
   17.6690   21.6420    0.0000 H   0  0
    0.0000   12.0360    0.0000 H   0  0
   14.8630   21.6420    0.0000 H   0  0
    2.8060   10.4160    0.0000 H   0  0
   17.6690   20.0220    0.0000 H   0  0
    0.0000   10.4160    0.0000 H   0  0
   14.8630   20.0220    0.0000 H   0  0
    1.4030    9.6060    0.0000 H   0  0
   16.2660   19.2120    0.0000 H   0  0
  1 39  1  0
  1 59  1  0
  2 40  1  0
  2 60  1  0
  3 41  1  0
  3 62  1  0
  4 42  1  0
  4 63  1  0
  5 43  1  0
  5 55  1  0
  6 44  1  0
  6 56  1  0
  7 43  2  0
  8 44  2  0
  9 49  1  0
  9 64  1  0
 10 50  1  0
 10 65  1  0
 11 53  1  0
 11 66  1  0
 12 54  1  0
 12 67  1  0
 13 15  1  0
 13 17  1  0
 13 19  1  6
 13 25  1  1
 14 16  1  0
 14 18  1  0
 14 20  1  1
 14 26  1  6
 15 21  1  0
 15 27  1  6
 16 22  1  0
 16 28  1  1
 17 23  1  0
 18 24  1  0
 19 31  1  0
 20 32  1  0
 21 29  2  0
 21 33  1  0
 22 30  2  0
 22 34  1  0
 23 29  1  0
 24 30  1  0
 27 35  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 43  1  0
 32 44  1  0
 33 39  2  0
 34 40  2  0
 35 45  2  0
 35 47  1  0
 36 46  2  0
 36 48  1  0
 37 41  2  0
 38 42  2  0
 39 41  1  0
 40 42  1  0
 45 49  1  0
 46 50  1  0
 47 51  2  0
 48 52  2  0
 49 53  2  0
 50 54  2  0
 51 53  1  0
 52 54  1  0
 55 57  1  0
 56 58  1  0
 57 61  1  0
 58 61  1  0
M  END
> <Source>
Internal

> <Source_Id>
40307

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Cisatracurium Besylate""

> <Canonical_Smiles>
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H]2(C)CCC(=O)OCCCCCOC(=O)CC[N@H]4(C)CCc5cc(OC)c(OC)cc5[C@H]4Cc6ccc(OC)c(OC)c6)cc1OC

> <MMDid>
42528

> <Molecular_Formula>
C53H82N2O12

> <H_Count>
92

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
53

> <N_Count>
2

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
948.665028

$$$$

  SciTegic01210911002D

 91 95  0  0  1  0            999 V2000
   15.2940   12.0000    0.0000 S   0  0
   13.5620   10.0000    0.0000 S   0  0
   21.8920    8.7680    0.0000 S   0  0
   22.3920   14.8300    0.0000 S   0  0
   14.4280    1.5000    0.0000 S   0  0
   18.0260    7.0000    0.0000 S   0  0
   25.3920    9.6340    0.0000 S   0  0
    9.2320    4.5000    0.0000 S   0  0
   17.0260    9.0000    0.0000 O   0  0
   17.8920   10.5000    0.0000 O   0  0
   14.4280    8.5000    0.0000 O   0  0
   20.3920   11.3660    0.0000 O   0  0
   21.8920   10.5000    0.0000 O   0  0
   14.4280   10.5000    0.0000 O   0  0
   15.2940    7.0000    0.0000 O   0  0
   14.4280    4.5000    0.0000 O   0  0
   23.8920   12.2320    0.0000 O   0  0
   12.6960    4.5000    0.0000 O   0  0
   20.8920    8.7680    0.0000 O   0  0
   18.8920    8.7680    0.0000 O   0  0
   12.6960    7.5000    0.0000 O   0  0
   12.6960    5.5000    0.0000 O   0  0
   17.0260    7.0000    0.0000 O   0  0
   20.8920   12.2320    0.0000 O   0  0
   23.8920   13.9640    0.0000 O   0  0
   12.6960    1.5000    0.0000 O   0  0
   10.9640    2.5000    0.0000 O   0  0
   24.8920   10.5000    0.0000 O   0  0
   19.3920   13.0980    0.0000 O   0  0
   17.8920   12.2320    0.0000 O   0  0
   14.4280   12.5000    0.0000 O   0  0
   14.7940   11.1340    0.0000 O   0  0
   15.7940   12.8660    0.0000 O   0  0
   10.0980    4.0000    0.0000 O   0  0
   16.1600    4.5000    0.0000 O   0  0
   17.0260    6.0000    0.0000 O   0  0
   12.6960    9.5000    0.0000 O   0  0
   14.0620    9.1340    0.0000 O   0  0
   13.0620   10.8660    0.0000 O   0  0
   22.8920    8.7680    0.0000 O   0  0
   21.8920    7.7680    0.0000 O   0  0
   21.8920    9.7680    0.0000 O   0  0
   22.8920   15.6960    0.0000 O   0  0
   21.5260   15.3300    0.0000 O   0  0
   23.2580   14.3300    0.0000 O   0  0
   14.4280    0.5000    0.0000 O   0  0
   15.4280    1.5000    0.0000 O   0  0
   13.4280    1.5000    0.0000 O   0  0
   18.0260    6.0000    0.0000 O   0  0
   19.0260    7.0000    0.0000 O   0  0
   18.0260    8.0000    0.0000 O   0  0
   25.8920    8.7680    0.0000 O   0  0
   26.2580   10.1340    0.0000 O   0  0
   24.5260    9.1340    0.0000 O   0  0
    8.3660    5.0000    0.0000 O   0  0
    8.7320    3.6340    0.0000 O   0  0
    9.7320    5.3660    0.0000 O   0  0
   16.1600   11.5000    0.0000 N   0  0
   21.8920   13.9640    0.0000 N   0  0
   14.4280    2.5000    0.0000 N   0  0
   15.2940    9.0000    0.0000 C   0  0  1  0  0  0
   15.2940   10.0000    0.0000 C   0  0  1  0  0  0
   16.1600   10.5000    0.0000 C   0  0  2  0  0  0
   17.0260   10.0000    0.0000 C   0  0  2  0  0  0
   16.1600    8.5000    0.0000 C   0  0  1  0  0  0
   18.8920   10.5000    0.0000 C   0  0  1  0  0  0
   19.3920    9.6340    0.0000 C   0  0  1  0  0  0
   20.3920    9.6340    0.0000 C   0  0  2  0  0  0
   14.4280    7.5000    0.0000 C   0  0  2  0  0  0
   20.8920   10.5000    0.0000 C   0  0  1  0  0  0
   14.4280    5.5000    0.0000 C   0  0  1  0  0  0
   13.5620    7.0000    0.0000 C   0  0  1  0  0  0
   19.3920   11.3660    0.0000 C   0  0  2  0  0  0
   13.5620    6.0000    0.0000 C   0  0  1  0  0  0
   22.3920   11.3660    0.0000 C   0  0  1  0  0  0
   21.8920   12.2320    0.0000 C   0  0  1  0  0  0
   15.2940    6.0000    0.0000 C   0  0  1  0  0  0
   16.1600    7.5000    0.0000 C   0  0
   23.3920   11.3660    0.0000 C   0  0  1  0  0  0
   22.3920   13.0980    0.0000 C   0  0  2  0  0  0
   13.5620    4.0000    0.0000 C   0  0  1  0  0  0
   13.5620    3.0000    0.0000 C   0  0  1  0  0  0
   12.6960    2.5000    0.0000 C   0  0  2  0  0  0
   23.3920   13.0980    0.0000 C   0  0  2  0  0  0
   11.8300    3.0000    0.0000 C   0  0  1  0  0  0
   11.8300    4.0000    0.0000 C   0  0  1  0  0  0
   23.8920   10.5000    0.0000 C   0  0
   18.8920   12.2320    0.0000 C   0  0
   16.1600    5.5000    0.0000 C   0  0
   10.9640    4.5000    0.0000 C   0  0
   24.8920   13.9640    0.0000 C   0  0
  1 31  2  0
  1 32  2  0
  1 33  1  0
  1 58  1  0
  2 14  1  0
  2 37  2  0
  2 38  2  0
  2 39  1  0
  3 19  1  0
  3 40  2  0
  3 41  2  0
  3 42  1  0
  4 43  2  0
  4 44  2  0
  4 45  1  0
  4 59  1  0
  5 46  2  0
  5 47  2  0
  5 48  1  0
  5 60  1  0
  6 23  1  0
  6 49  2  0
  6 50  2  0
  6 51  1  0
  7 28  1  0
  7 52  2  0
  7 53  2  0
  7 54  1  0
  8 34  1  0
  8 55  2  0
  8 56  2  0
  8 57  1  0
  9 64  1  0
  9 65  1  0
 64 10  1  1
 66 10  1  6
 61 11  1  1
 69 11  1  6
 12 70  1  0
 12 73  1  0
 70 13  1  1
 75 13  1  1
 62 14  1  6
 15 69  1  0
 15 77  1  0
 71 16  1  1
 81 16  1  6
 17 79  1  0
 17 84  1  0
 18 81  1  0
 18 86  1  0
 68 19  1  6
 67 20  1  1
 72 21  1  1
 74 22  1  6
 23 78  1  0
 76 24  1  6
 84 25  1  1
 25 91  1  0
 83 26  1  1
 85 27  1  6
 28 87  1  0
 29 88  1  0
 30 88  2  0
 34 90  1  0
 35 89  1  0
 36 89  2  0
 63 58  1  1
 80 59  1  1
 82 60  1  6
 61 62  1  0
 61 65  1  0
 62 63  1  0
 63 64  1  0
 65 78  1  6
 66 67  1  0
 66 73  1  0
 67 68  1  0
 68 70  1  0
 69 72  1  0
 71 74  1  0
 71 77  1  0
 72 74  1  0
 73 88  1  6
 75 76  1  0
 75 79  1  0
 76 80  1  0
 77 89  1  6
 79 87  1  6
 80 84  1  0
 81 82  1  0
 82 83  1  0
 83 85  1  0
 85 86  1  0
 86 90  1  1
M  END
> <Source>
Internal

> <Source_Id>
40308

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Fondaparinux sodium""

> <Canonical_Smiles>
CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)C(=O)O)[
C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)C(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O

> <MMDid>
42529

> <Molecular_Formula>
C31H53N3O49S8

> <H_Count>
53

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
3

> <O_Count>
49

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
8

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1506.95135

$$$$

  SciTegic01210911002D

 21 23  0  0  1  0            999 V2000
    5.4100    5.1200    0.0000 O   0  0
    6.2760    3.6200    0.0000 O   0  0
    3.6780    4.1200    0.0000 O   0  0
    8.2470    8.4050    0.0000 N   0  0
    8.9840    7.4220    0.0000 C   0  0
    8.7250    6.4560    0.0000 C   0  0
   10.8160    6.6640    0.0000 C   0  0
   10.5570    5.6980    0.0000 C   0  0
    6.3810    6.6140    0.0000 C   0  0
    7.1900    5.2130    0.0000 C   0  0
    6.2760    5.6200    0.0000 C   0  0
    8.3520    9.4000    0.0000 C   0  0
    7.3340    8.8120    0.0000 C   0  0
    5.4100    4.1200    0.0000 C   0  0
    4.5440    3.6200    0.0000 C   0  0
    4.5440    2.6200    0.0000 C   0  0
    3.6780    2.1200    0.0000 C   0  0
    5.4100    2.1200    0.0000 C   0  0
    3.6780    1.1200    0.0000 C   0  0
    5.4100    1.1200    0.0000 C   0  0
    4.5440    0.6200    0.0000 C   0  0
  1 11  1  0
  1 14  1  0
  2 14  2  0
  3 15  1  0
  4  5  1  0
  4  6  1  0
  4 12  1  0
  4 13  1  0
  5  7  1  0
  5  9  1  0
  6  8  1  0
  6 10  1  0
  7  8  1  0
  9 11  1  0
 10 11  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END
> <Source>
Internal

> <Source_Id>
40309

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Homatropine Methylbromide""

> <Canonical_Smiles>
CN1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

> <MMDid>
42530

> <Molecular_Formula>
C17H24NO3

> <H_Count>
24

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
17

> <N_Count>
1

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
290.175619

$$$$

  SciTegic01210911002D

 62 60  0  0  1  0            999 V2000
   14.0030    0.3100    0.0000 O   0  0
    4.0010    8.3700    0.0000 O   0  0
   15.3020    9.2400    0.0000 O   0  0
   14.8690    2.8100    0.0000 O   0  0
    4.8670   10.8700    0.0000 O   0  0
   13.1370    2.8100    0.0000 O   0  0
    3.1350   10.8700    0.0000 O   0  0
   15.7350    0.3100    0.0000 O   0  0
    5.7330    8.3700    0.0000 O   0  0
   17.4670    1.3100    0.0000 O   0  0
    7.4650    9.3700    0.0000 O   0  0
   17.9000   10.7400    0.0000 O   0  0
   17.0340    9.2400    0.0000 O   0  0
   17.9000   13.7400    0.0000 O   0  0
   16.1680   13.7400    0.0000 O   0  0
   13.5700   16.2400    0.0000 O   0  0
   12.7040   14.7400    0.0000 O   0  0
   10.1060   15.2400    0.0000 O   0  0
   11.8380   15.2400    0.0000 O   0  0
   10.9720   10.7400    0.0000 O   0  0
   10.1060   12.2400    0.0000 O   0  0
   14.4360   13.7400    0.0000 N   0  0
   16.1680   11.7400    0.0000 N   0  0
   11.8380   13.2400    0.0000 N   0  0
   11.4050    1.8100    0.0000 N   0  0
    1.4030    9.8700    0.0000 N   0  0
   15.3020   13.2400    0.0000 C   0  0
   15.3020   12.2400    0.0000 C   0  0
   13.5700   13.2400    0.0000 C   0  0
   16.1680   10.7400    0.0000 C   0  0
   12.7040   13.7400    0.0000 C   0  0
   14.0030    1.3100    0.0000 C   0  0  1  0  0  0
    4.0010    9.3700    0.0000 C   0  0  1  0  0  0
   14.8690    1.8100    0.0000 C   0  0  1  0  0  0
    4.8670    9.8700    0.0000 C   0  0  1  0  0  0
   13.1370    1.8100    0.0000 C   0  0  2  0  0  0
    3.1350    9.8700    0.0000 C   0  0  2  0  0  0
   17.0340   12.2400    0.0000 C   0  0
   14.4360   14.7400    0.0000 C   0  0
   15.3020   10.2400    0.0000 C   0  0
   15.7350    1.3100    0.0000 C   0  0  1  0  0  0
    5.7330    9.3700    0.0000 C   0  0  1  0  0  0
   12.2710    1.3100    0.0000 C   0  0
    2.2690    9.3700    0.0000 C   0  0
   17.0340   10.2400    0.0000 C   0  0
   10.9720   13.7400    0.0000 C   0  0
   11.8380   12.2400    0.0000 C   0  0
   16.6010    1.8100    0.0000 C   0  0
    6.5990    9.8700    0.0000 C   0  0
   17.0340   13.2400    0.0000 C   0  0
   13.5700   15.2400    0.0000 C   0  0
   14.4360    8.7400    0.0000 C   0  0
   10.9720   14.7400    0.0000 C   0  0
   10.9720   11.7400    0.0000 C   0  0
   10.5390    1.3100    0.0000 C   0  0
    0.5370    9.3700    0.0000 C   0  0
   14.4360    7.7400    0.0000 C   0  0
   15.3020    7.2400    0.0000 C   0  0
   13.5700    7.2400    0.0000 C   0  0
   15.3020    6.2400    0.0000 C   0  0
   13.5700    6.2400    0.0000 C   0  0
   14.4360    5.7400    0.0000 C   0  0
 32  1  1  6
 33  2  1  6
  3 40  1  0
  3 52  1  0
 34  4  1  6
 35  5  1  6
 36  6  1  6
 37  7  1  6
 41  8  1  1
 42  9  1  1
 10 48  1  0
 11 49  1  0
 12 45  1  0
 13 45  2  0
 14 50  1  0
 15 50  2  0
 16 51  1  0
 17 51  2  0
 18 53  1  0
 19 53  2  0
 20 54  1  0
 21 54  2  0
 22 27  1  0
 22 29  1  0
 22 39  1  0
 23 28  1  0
 23 30  1  0
 23 38  1  0
 24 31  1  0
 24 46  1  0
 24 47  1  0
 25 43  1  0
 25 55  1  0
 26 44  1  0
 26 56  1  0
 27 28  1  0
 29 31  1  0
 30 40  1  0
 30 45  1  0
 32 34  1  0
 32 36  1  0
 33 35  1  0
 33 37  1  0
 34 41  1  0
 35 42  1  0
 36 43  1  0
 37 44  1  0
 38 50  1  0
 39 51  1  0
 41 48  1  0
 42 49  1  0
 46 53  1  0
 47 54  1  0
 52 57  1  0
 57 58  2  0
 57 59  1  0
 58 60  1  0
 59 61  2  0
 60 62  2  0
 61 62  1  0
M  END
> <Source>
Internal

> <Source_Id>
40310

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadobenate Dimeglumine""

> <Canonical_Smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)O

> <MMDid>
42531

> <Molecular_Formula>
C36H65N5O21

> <H_Count>
65

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
36

> <N_Count>
5

> <O_Count>
21

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
903.41721

$$$$

  SciTegic01210911002D

 53 50  0  0  1  0            999 V2000
    4.0010    6.7020    0.0000 O   0  0
   14.1680   10.5950    0.0000 O   0  0
    4.8670    9.2020    0.0000 O   0  0
   15.0340   13.0950    0.0000 O   0  0
    3.1350    9.2020    0.0000 O   0  0
   13.3020   13.0950    0.0000 O   0  0
    5.7330    6.7020    0.0000 O   0  0
   15.9000   10.5950    0.0000 O   0  0
    7.4650    7.7020    0.0000 O   0  0
   17.6320   11.5950    0.0000 O   0  0
   16.0640    2.8100    0.0000 O   0  0
   14.3320    2.8100    0.0000 O   0  0
   17.7960    7.8100    0.0000 O   0  0
   13.4660    0.3100    0.0000 O   0  0
   16.9300    6.3100    0.0000 O   0  0
   14.3320    1.8100    0.0000 O   0  0
   12.6000    7.8100    0.0000 O   0  0
   10.0020    3.3100    0.0000 O   0  0
   13.4660    6.3100    0.0000 O   0  0
   10.8680    1.8100    0.0000 O   0  0
   14.3320    4.8100    0.0000 N   0  0
   15.1980    7.3100    0.0000 N   0  0
   12.6000    2.8100    0.0000 N   0  0
    1.4030    8.2020    0.0000 N   0  0
   11.5700   12.0950    0.0000 N   0  0
    4.0010    7.7020    0.0000 C   0  0  1  0  0  0
   14.1680   11.5950    0.0000 C   0  0  1  0  0  0
    4.8670    8.2020    0.0000 C   0  0  1  0  0  0
   15.0340   12.0950    0.0000 C   0  0  1  0  0  0
    3.1350    8.2020    0.0000 C   0  0  2  0  0  0
   13.3020   12.0950    0.0000 C   0  0  2  0  0  0
    5.7330    7.7020    0.0000 C   0  0  1  0  0  0
   15.9000   11.5950    0.0000 C   0  0  1  0  0  0
   14.3320    5.8100    0.0000 C   0  0
   13.4660    4.3100    0.0000 C   0  0
    2.2690    7.7020    0.0000 C   0  0
   12.4360   11.5950    0.0000 C   0  0
   15.1980    6.3100    0.0000 C   0  0
   13.4660    3.3100    0.0000 C   0  0
    6.5990    8.2020    0.0000 C   0  0
   16.7660   12.0950    0.0000 C   0  0
   15.1980    4.3100    0.0000 C   0  0
   16.0640    7.8100    0.0000 C   0  0
   12.6000    1.8100    0.0000 C   0  0
   14.3320    7.8100    0.0000 C   0  0
   11.7340    3.3100    0.0000 C   0  0
   15.1980    3.3100    0.0000 C   0  0
    0.5370    7.7020    0.0000 C   0  0
   10.7040   11.5950    0.0000 C   0  0
   16.9300    7.3100    0.0000 C   0  0
   13.4660    1.3100    0.0000 C   0  0
   13.4660    7.3100    0.0000 C   0  0
   10.8680    2.8100    0.0000 C   0  0
 26  1  1  6
 27  2  1  6
 28  3  1  6
 29  4  1  6
 30  5  1  6
 31  6  1  6
 32  7  1  1
 33  8  1  1
  9 40  1  0
 10 41  1  0
 11 47  1  0
 12 47  2  0
 13 50  1  0
 14 51  1  0
 15 50  2  0
 16 51  2  0
 17 52  1  0
 18 53  1  0
 19 52  2  0
 20 53  2  0
 21 34  1  0
 21 35  1  0
 21 42  1  0
 22 38  1  0
 22 43  1  0
 22 45  1  0
 23 39  1  0
 23 44  1  0
 23 46  1  0
 24 36  1  0
 24 48  1  0
 25 37  1  0
 25 49  1  0
 26 28  1  0
 26 30  1  0
 27 29  1  0
 27 31  1  0
 28 32  1  0
 29 33  1  0
 30 36  1  0
 31 37  1  0
 32 40  1  0
 33 41  1  0
 34 38  1  0
 35 39  1  0
 42 47  1  0
 43 50  1  0
 44 51  1  0
 45 52  1  0
 46 53  1  0
M  END
> <Source>
Internal

> <Source_Id>
40311

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Gadopentetate dimeglumine""

> <Canonical_Smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

> <MMDid>
42532

> <Molecular_Formula>
C28H57N5O20

> <H_Count>
57

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
5

> <O_Count>
20

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
783.359695

$$$$

  SciTegic01210911002D

 38 34  0  0  1  0            999 V2000
    7.5090   15.7610    0.0000 Cl  0  0
    9.7410   16.6270    0.0000 O   0  0
    5.2690    1.4030    0.0000 N   0  0
   11.3310    1.9030    0.0000 N   0  0
    6.1350    7.9260    0.0000 N   0  0
    7.8670   11.6660    0.0000 N   0  0
    6.1350    1.9030    0.0000 C   0  0
    7.0010    1.4030    0.0000 C   0  0
    7.8670    1.9030    0.0000 C   0  0
    5.7690    0.5370    0.0000 C   0  0
    4.7690    2.2690    0.0000 C   0  0
    4.4030    0.9030    0.0000 C   0  0
    8.7330    1.4030    0.0000 C   0  0
    9.5990    1.9030    0.0000 C   0  0
   10.4650    1.4030    0.0000 C   0  0
   10.4650    8.4260    0.0000 C   0  0
   11.3310    7.9260    0.0000 C   0  0
    9.5990    7.9260    0.0000 C   0  0
   12.1970    8.4260    0.0000 C   0  0
    8.7330    8.4260    0.0000 C   0  0
   13.0630    7.9260    0.0000 C   0  0
    7.8670    7.9260    0.0000 C   0  0
   13.9290    8.4260    0.0000 C   0  0
    7.0010    8.4260    0.0000 C   0  0
   12.1970    1.4030    0.0000 C   0  0
    9.2410   15.7610    0.0000 C   0  0
   14.7950    7.9260    0.0000 C   0  0
   10.2410   15.7610    0.0000 C   0  0
   13.0630    1.9030    0.0000 C   0  0
    5.2690    8.4260    0.0000 C   0  0
    8.3750   15.2610    0.0000 C   0  0
    4.4030    7.9260    0.0000 C   0  0
   13.9290    1.4030    0.0000 C   0  0
    3.5370    8.4260    0.0000 C   0  0
    8.7330   12.1660    0.0000 C   0  0
    9.5990   11.6660    0.0000 C   0  0
   10.4650   12.1660    0.0000 C   0  0
    1.0000    8.0630    0.0000 H   0  0
  1 31  1  0
  2 26  1  0
  2 28  1  0
  3  7  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 15  1  0
  4 25  1  0
  5 24  1  0
  5 30  1  0
  6 35  1  0
  7  8  1  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 27  1  0
 25 29  1  0
 26 28  1  0
 26 31  1  0
 29 33  2  0
 30 32  1  0
 32 34  2  0
 35 36  1  0
 36 37  2  0
M  END
> <Source>
Internal

> <Source_Id>
40312

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Colesevelam""

> <Canonical_Smiles>
CCCCCCCCCCNCC=C.CN(C)(C)CCCCCCNCC=C.NCC=C.ClCC1CO1

> <MMDid>
42533

> <Molecular_Formula>
C31H67ClN4O

> <H_Count>
68

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
31

> <N_Count>
4

> <O_Count>
1

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
1

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
547.50816371

$$$$

  SciTegic01210911002D

107107  0  0  1  0            999 V2000
   11.9930   12.1560    0.0000 S   0  0
   26.0420    7.4320    0.0000 S   0  0
   23.6440    1.6420    0.0000 S   0  0
    8.6470    9.6860    0.0000 S   0  0
    3.9800    7.4010    0.0000 S   0  0
   20.0400   11.5830    0.0000 O   0  0
   22.5810    8.8620    0.0000 O   0  0
   16.3170   11.5830    0.0000 O   0  0
   13.7760    8.8620    0.0000 O   0  0
   22.3260    5.1480    0.0000 O   0  0
   13.3990    5.8880    0.0000 O   0  0
   17.6170    2.0840    0.0000 O   0  0
   19.4390    2.7990    0.0000 O   0  0
    9.7300    3.5350    0.0000 O   0  0
   15.7510    3.3060    0.0000 O   0  0
    9.9660    6.9910    0.0000 O   0  0
    8.7320    3.6030    0.0000 O   0  0
    5.3000    4.7060    0.0000 O   0  0
   11.3620   12.9310    0.0000 O   0  0
   11.2170   11.5250    0.0000 O   0  0
   12.7690   12.7870    0.0000 O   0  0
   27.0210    7.2290    0.0000 O   0  0
   25.8390    6.4530    0.0000 O   0  0
   26.2460    8.4120    0.0000 O   0  0
   24.1640    0.7880    0.0000 O   0  0
   22.7900    1.1230    0.0000 O   0  0
   24.4990    2.1620    0.0000 O   0  0
    8.2070   10.5840    0.0000 O   0  0
    9.5450   10.1250    0.0000 O   0  0
    7.7490    9.2460    0.0000 O   0  0
    3.5410    8.2990    0.0000 O   0  0
    3.0820    6.9610    0.0000 O   0  0
    4.8780    7.8400    0.0000 O   0  0
   20.4960   10.1460    0.0000 N   0  0
   17.6780   10.9350    0.0000 N   0  0
   21.8420    7.5480    0.0000 N   0  0
   15.1780    9.4150    0.0000 N   0  0
   13.5170    7.6160    0.0000 N   0  0
   20.8620    4.7910    0.0000 N   0  0
   18.1780    3.6260    0.0000 N   0  0
   11.4040    6.0250    0.0000 N   0  0
   15.4950    4.7910    0.0000 N   0  0
   13.6120   11.5390    0.0000 N   0  0
   24.3970    6.8900    0.0000 N   0  0
    8.8500    5.3310    0.0000 N   0  0
    6.7370    3.7400    0.0000 N   0  0
   22.1250    2.4740    0.0000 N   0  0
   10.0840    8.7190    0.0000 N   0  0
    5.4180    6.4340    0.0000 N   0  0
   18.6780   10.9350    0.0000 C   0  0
   21.1780    9.4150    0.0000 C   0  0
   18.8140   11.9260    0.0000 C   0  0
   21.9950    9.9920    0.0000 C   0  0
   18.0250   12.5390    0.0000 C   0  0
   21.9040   10.9880    0.0000 C   0  0
   19.6410   10.6660    0.0000 C   0  0
   15.8610   10.1460    0.0000 C   0  0
   21.6380    8.5270    0.0000 C   0  0
   21.7740    6.5500    0.0000 C   0  0
   16.7150   10.6660    0.0000 C   0  0
   14.5150    7.5480    0.0000 C   0  0
   15.2300   10.9220    0.0000 C   0  0
   22.7530    6.3470    0.0000 C   0  0
   18.1610   13.5300    0.0000 C   0  0
   17.0990   12.1620    0.0000 C   0  0
   22.7210   11.5640    0.0000 C   0  0
   20.9960   11.4070    0.0000 C   0  0
   14.5830    6.5500    0.0000 C   0  0
   20.0860    4.1600    0.0000 C   0  0
   14.7180    8.5270    0.0000 C   0  0
   21.4390    5.6080    0.0000 C   0  0
   11.9620    6.8550    0.0000 C   0  0
    2.0700    1.4550    0.0000 C   0  0
   14.2430   10.7630    0.0000 C   0  0
    2.6280    2.2850    0.0000 C   0  0
   14.9180    5.6080    0.0000 C   0  0
   23.4180    7.0930    0.0000 C   0  0
   20.6060    3.3060    0.0000 C   0  0
    3.6260    2.2170    0.0000 C   0  0
   17.1880    3.7620    0.0000 C   0  0
   12.9590    6.7860    0.0000 C   0  0
   11.5220    7.7530    0.0000 C   0  0
    4.1840    3.0460    0.0000 C   0  0
   19.1690    3.7620    0.0000 C   0  0
    9.8480    5.2630    0.0000 C   0  0
    1.0720    1.5230    0.0000 C   0  0
    7.2950    4.5700    0.0000 C   0  0
   16.9180    2.7990    0.0000 C   0  0
   16.2700    4.1600    0.0000 C   0  0
   21.6060    3.3280    0.0000 C   0  0
    5.1810    2.9780    0.0000 C   0  0
    2.5100    0.5570    0.0000 C   0  0
   10.4060    6.0930    0.0000 C   0  0
   10.5240    7.8210    0.0000 C   0  0
   10.2880    4.3650    0.0000 C   0  0
    6.8550    5.4680    0.0000 C   0  0
    8.2920    4.5020    0.0000 C   0  0
    5.7390    3.8080    0.0000 C   0  0
    0.5140    0.6930    0.0000 C   0  0
   12.6240   11.3800    0.0000 C   0  0
    5.8580    5.5360    0.0000 C   0  0
   15.9490    2.5510    0.0000 C   0  0
   25.0630    7.6360    0.0000 C   0  0
   11.2860    4.2970    0.0000 C   0  0
   23.1250    2.4970    0.0000 C   0  0
    9.0870    8.7870    0.0000 C   0  0
    4.4200    6.5020    0.0000 C   0  0
  1 19  2  0
  1 20  2  0
  1 21  1  0
  1100  1  0
  2 22  2  0
  2 23  2  0
  2 24  1  0
  2103  1  0
  3 25  2  0
  3 26  2  0
  3 27  1  0
  3105  1  0
  4 28  2  0
  4 29  2  0
  4 30  1  0
  4106  1  0
  5 31  2  0
  5 32  2  0
  5 33  1  0
  5107  1  0
  6 56  2  0
  7 58  2  0
  8 60  2  0
  9 70  2  0
 10 71  2  0
 11 81  2  0
 12 88  1  0
 13 84  2  0
 14 95  1  0
 15 89  2  0
 16 93  2  0
 17 97  2  0
 18 98  2  0
 34 51  1  0
 34 56  1  0
 35 50  1  0
 35 60  1  0
 36 58  1  0
 36 59  1  0
 37 57  1  0
 37 70  1  0
 38 61  1  0
 38 81  1  0
 39 69  1  0
 39 71  1  0
 40 80  1  0
 40 84  1  0
 41 72  1  0
 41 93  1  0
 42 76  1  0
 42 89  1  0
 43 74  1  0
 43100  1  0
 44 77  1  0
 44103  1  0
 45 85  1  0
 45 97  1  0
 46 87  1  0
 46 98  1  0
 47 90  1  0
 47105  1  0
 48 94  1  0
 48106  1  0
 49101  1  0
 49107  1  0
 50 52  1  0
 50 56  1  0
 51 53  1  0
 51 58  1  0
 52 54  1  0
 53 55  1  0
 54 64  1  0
 54 65  1  0
 55 66  1  0
 55 67  1  0
 57 60  1  0
 57 62  1  0
 59 63  1  0
 59 71  1  0
 61 68  1  0
 61 70  1  0
 62 74  1  0
 63 77  1  0
 68 76  1  0
 69 78  1  0
 69 84  1  0
 72 81  1  0
 72 82  1  0
 73 75  1  0
 73 86  1  0
 73 92  1  0
 75 79  1  0
 78 90  1  0
 79 83  1  0
 80 88  1  0
 80 89  1  0
 82 94  1  0
 83 91  1  0
 85 93  1  0
 85 95  1  0
 86 99  1  0
 87 96  1  0
 87 97  1  0
 88102  1  0
 91 98  1  0
 95104  1  0
 96101  1  0
M  END
> <Source>
Internal

> <Source_Id>
40315

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Colistimethate""

> <Canonical_Smiles>
CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O

> <MMDid>
42534

> <Molecular_Formula>
C58H110N16O28S5

> <H_Count>
110

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
58

> <N_Count>
16

> <O_Count>
28

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
5

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1638.627909

$$$$

  SciTegic01210911002D

 27 14  0  0  0  0            999 V2000
    0.5370    1.6200    0.0000 O   0  0
    2.2690    4.6200    0.0000 O   0  0
    2.2690    1.6200    0.0000 N   0  0
    1.4030    3.1200    0.0000 N   0  0
    4.0810    1.8150    0.0000 N   0  0
    4.0810    3.4250    0.0000 N   0  0
    3.1350    2.1200    0.0000 C   0  0
    3.1350    3.1200    0.0000 C   0  0
    1.4030    2.1200    0.0000 C   0  0
    2.2690    3.6200    0.0000 C   0  0
    2.2690    0.6200    0.0000 C   0  0
    0.5370    3.6200    0.0000 C   0  0
    4.6650    2.6200    0.0000 C   0  0
    2.2440    8.9960    0.0000 H   0  0
    3.0410    8.9960    0.0000 H   0  0
    1.2200    6.9840    0.0000 H   0  0
    0.3730    7.2110    0.0000 H   0  0
    0.6000    8.0570    0.0000 H   0  0
    0.7400    8.5770    0.0000 H   0  0
    0.9660    9.4240    0.0000 H   0  0
    1.8130    9.1970    0.0000 H   0  0
    2.8130    7.4650    0.0000 H   0  0
    2.5860    6.6180    0.0000 H   0  0
    1.7400    6.8450    0.0000 H   0  0
    3.9070    7.5460    0.0000 H   0  0
    3.1100    7.5460    0.0000 H   0  0
    4.9110    8.2110    0.0000 H   0  0
  1  9  2  0
  2 10  1  0
  3  7  1  0
  3  9  1  0
  3 11  1  0
  4  9  1  0
  4 10  1  0
  4 12  1  0
  5  7  2  0
  5 13  1  0
  6  8  1  0
  6 13  2  0
  7  8  1  0
  8 10  2  0
M  END
> <Source>
Internal

> <Source_Id>
40319

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Oxtriphylline""

> <Canonical_Smiles>
CN1C(=O)N(C)C2=NC=NC2=C1O

> <MMDid>
42535

> <Molecular_Formula>
C7H22N4O2

> <H_Count>
36

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
7

> <N_Count>
4

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
208.283826

$$$$

  SciTegic01210911002D

 12 12  0  0  0  0            999 V2000
    5.6350    3.6200    0.0000 S   0  0
    5.6350    4.6200    0.0000 O   0  0
    4.6350    3.6200    0.0000 O   0  0
    6.6350    3.6200    0.0000 O   0  0
    5.6350    2.6200    0.0000 C   0  0
    4.7690    2.1200    0.0000 C   0  0
    6.5010    2.1200    0.0000 C   0  0
    4.7690    1.1200    0.0000 C   0  0
    6.5010    1.1200    0.0000 C   0  0
    5.6350    0.6200    0.0000 C   0  0
    3.9030    2.6200    0.0000 C   0  0
    3.0370    2.1200    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  5  6  2  0
  5  7  1  0
  6  8  1  0
  6 11  1  0
  7  9  2  0
  8 10  2  0
  9 10  1  0
 11 12  2  0
M  END
> <Source>
Internal

> <Source_Id>
40321

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Polystyrene sulfonate""

> <Canonical_Smiles>
OS(=O)(=O)c1ccccc1C=C

> <MMDid>
42536

> <Molecular_Formula>
C8H8O3S

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
8

> <N_Count>
0

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
184.019416

$$$$

  SciTegic01210911002D

 26 30  0  0  1  0            999 V2000
    7.4830    3.3650    0.0000 S   0  0
    9.1780    0.4300    0.0000 S   0  0
    0.0000    0.8480    0.0000 O   0  0
    6.1800    1.1740    0.0000 O   0  0
    6.6280    2.8470    0.0000 O   0  0
    7.5940    0.6560    0.0000 O   0  0
    2.2550    3.7960    0.0000 N   0  0
    2.7320    1.8480    0.0000 C   0  0  2  0  0  0
    2.9910    2.8140    0.0000 C   0  0  1  0  0  0
    1.0000    0.8480    0.0000 C   0  0  1  0  0  0
    0.5000    1.7140    0.0000 C   0  0  2  0  0  0
    4.4370    0.8030    0.0000 C   0  0
    4.8560    2.3660    0.0000 C   0  0
    5.2140    1.4320    0.0000 C   0  0
    2.3590    4.7910    0.0000 C   0  0
    1.3410    4.2030    0.0000 C   0  0
    6.8870    1.8810    0.0000 C   0  0
    7.8530    1.6220    0.0000 C   0  0
    8.1120    2.5880    0.0000 C   0  0
    8.8190    1.3630    0.0000 C   0  0
    9.0460    2.9460    0.0000 C   0  0
    9.5960    1.9920    0.0000 C   0  0
    8.9930    3.9450    0.0000 C   0  0
   10.4350    1.4480    0.0000 C   0  0
    8.0270    4.2040    0.0000 C   0  0
   10.1760    0.4820    0.0000 C   0  0
  1 19  1  0
  1 25  1  0
  2 20  1  0
  2 26  1  0
 10  3  1  6
 11  3  1  6
  4 14  1  0
  4 17  1  0
  5 17  2  0
  6 18  1  0
  7  8  1  0
  7  9  1  0
  7 15  1  0
  7 16  1  0
  8 10  1  0
  8 12  1  1
  9 11  1  0
  9 13  1  6
 10 11  1  0
 12 14  1  0
 13 14  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
M  END
> <Source>
Internal

> <Source_Id>
40323

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Tiotropium""

> <Canonical_Smiles>
CN1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5

> <MMDid>
42537

> <Molecular_Formula>
C19H22NO4S2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
19

> <N_Count>
1

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
392.099026

$$$$

  SciTegic01210911002D

 47 49  0  0  1  0            999 V2000
   12.2710    6.0000    0.0000 I   0  0
    8.8070    6.0000    0.0000 I   0  0
    4.0010    8.5000    0.0000 I   0  0
    0.5370    8.5000    0.0000 I   0  0
   12.2710   10.0000    0.0000 I   0  0
   14.0030    7.0000    0.0000 I   0  0
    4.0010   12.5000    0.0000 I   0  0
   10.5390    7.0000    0.0000 O   0  0
    2.2690    9.5000    0.0000 O   0  0
    8.8070    1.0000    0.0000 O   0  0
   10.5390    1.0000    0.0000 O   0  0
    0.5370    3.5000    0.0000 O   0  0
    2.2690    3.5000    0.0000 O   0  0
   14.0030    9.0000    0.0000 O   0  0
    5.7330   11.5000    0.0000 O   0  0
    8.8070    3.0000    0.0000 N   0  0
    0.5370    5.5000    0.0000 N   0  0
   10.5390    3.0000    0.0000 C   0  0
    2.2690    5.5000    0.0000 C   0  0
    9.6730    2.5000    0.0000 C   0  0  1  0  0  0
   10.5390    4.0000    0.0000 C   0  0
    1.4030    5.0000    0.0000 C   0  0  1  0  0  0
    2.2690    6.5000    0.0000 C   0  0
    9.6730    4.5000    0.0000 C   0  0
   11.4050    4.5000    0.0000 C   0  0
    1.4030    7.0000    0.0000 C   0  0
    3.1350    7.0000    0.0000 C   0  0
   10.5390    6.0000    0.0000 C   0  0
   11.4050    5.5000    0.0000 C   0  0
    9.6730    5.5000    0.0000 C   0  0
    2.2690    8.5000    0.0000 C   0  0
    3.1350    8.0000    0.0000 C   0  0
    1.4030    8.0000    0.0000 C   0  0
    9.6730    1.5000    0.0000 C   0  0
    1.4030    4.0000    0.0000 C   0  0
   11.4050    7.5000    0.0000 C   0  0
    3.1350   10.0000    0.0000 C   0  0
   12.2710    7.0000    0.0000 C   0  0
   11.4050    8.5000    0.0000 C   0  0
    3.1350   11.0000    0.0000 C   0  0
    4.0010    9.5000    0.0000 C   0  0
   12.2710    9.0000    0.0000 C   0  0
   13.1370    7.5000    0.0000 C   0  0
    4.0010   11.5000    0.0000 C   0  0
    4.8670   10.0000    0.0000 C   0  0
   13.1370    8.5000    0.0000 C   0  0
    4.8670   11.0000    0.0000 C   0  0
  1 29  1  0
  2 30  1  0
  3 32  1  0
  4 33  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 28  1  0
  8 36  1  0
  9 31  1  0
  9 37  1  0
 10 34  1  0
 11 34  2  0
 12 35  1  0
 13 35  2  0
 14 46  1  0
 15 47  1  0
 20 16  1  1
 22 17  1  1
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
 20 34  1  0
 21 24  2  0
 21 25  1  0
 22 35  1  0
 23 26  2  0
 23 27  1  0
 24 30  1  0
 25 29  2  0
 26 33  1  0
 27 32  2  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 31 33  2  0
 36 38  2  0
 36 39  1  0
 37 40  2  0
 37 41  1  0
 38 43  1  0
 39 42  2  0
 40 44  1  0
 41 45  2  0
 42 46  1  0
 43 46  2  0
 44 47  2  0
 45 47  1  0
M  END
> <Source>
Internal

> <Source_Id>
40324

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Liotrix""

> <Canonical_Smiles>
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.N[C@@H](Cc3cc(I)c(Oc4cc(I)c(O)c(I)c4)c(I)c3)C(=O)O

> <MMDid>
42538

> <Molecular_Formula>
C30H23I7N2O8

> <H_Count>
23

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
2

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
7

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1427.476719

$$$$

  SciTegic01210911002D

 26 28  0  0  1  0            999 V2000
    6.4320    2.4200    0.0000 S   0  0
    2.3040   -3.0680    0.0000 O   0  0
    3.8140   -3.9160    0.0000 O   0  0
    6.4280    3.4200    0.0000 O   0  0
    5.4320    2.4160    0.0000 O   0  0
    7.4320    2.4240    0.0000 O   0  0
    4.6880   -1.6500    0.0000 C   0  0  2  0  0  0
    4.6880   -0.6500    0.0000 C   0  0  2  0  0  0
    3.7940   -2.1840    0.0000 C   0  0  2  0  0  0
    3.7940   -0.1150    0.0000 C   0  0
    5.5540   -2.1500    0.0000 C   0  0
    2.8880   -1.6700    0.0000 C   0  0
    2.8880   -0.6290    0.0000 C   0  0
    5.5540   -0.1500    0.0000 C   0  0
    6.4200   -1.6500    0.0000 C   0  0
    4.6880    0.3500    0.0000 C   0  0
    6.4200   -0.6500    0.0000 C   0  0
    4.3040   -3.0440    0.0000 C   0  0
    3.3040   -3.0560    0.0000 C   0  0
    5.5380    0.8920    0.0000 C   0  0
    7.3300   -0.1430    0.0000 C   0  0
    6.4360    1.4200    0.0000 C   0  0
    7.3380    0.8990    0.0000 C   0  0
    8.2060    1.3950    0.0000 C   0  0
    8.2100    2.3950    0.0000 C   0  0
    9.0700    0.8920    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  6  1  0
  1 22  1  0
  2 19  1  0
  3 19  2  0
  7  8  1  0
  7  9  1  0
  7 11  1  1
  8 10  1  6
  8 14  1  0
  8 16  1  1
  9 12  1  0
  9 18  1  1
  9 19  1  6
 10 13  1  0
 11 15  1  0
 12 13  1  0
 14 17  2  0
 14 20  1  0
 15 17  1  0
 17 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <Source>
Internal

> <Source_Id>
40325

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"ecabet sodium""

> <Canonical_Smiles>
CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(=O)(=O)O)C(=O)O

> <MMDid>
42539

> <Molecular_Formula>
C20H28O5S

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
380.165746

$$$$

  SciTegic01210911002D

 16  9  0  0  0  0            999 V2000
    0.8660    0.0000    0.0000 Cl  0  0
    0.8660    5.0000    0.0000 Cl  0  0
    4.5980    5.0000    0.0000 Cl  0  0
    4.5980    2.5000    0.0000 Cl  0  0
    1.7320    0.5000    0.0000 O   0  0
    1.7320    5.5000    0.0000 O   0  0
    5.4640    5.5000    0.0000 O   0  0
    5.4640    3.0000    0.0000 O   0  0
    0.0000    0.5000    0.0000 O   0  0
    0.0000    5.5000    0.0000 O   0  0
    3.7320    5.5000    0.0000 O   0  0
    3.7320    3.0000    0.0000 O   0  0
    1.3660    2.5000    0.0000 O   0  0
    0.3660    2.5000    0.0000 O   0  0
    5.1350    0.3100    0.0000 H   0  0
    4.0610    0.3100    0.0000 H   0  0
  1  5  1  0
  1  9  1  0
  2  6  1  0
  2 10  1  0
  3  7  1  0
  3 11  1  0
  4  8  1  0
  4 12  1  0
 13 14  2  0
M  END
> <Source>
Internal

> <Source_Id>
40326

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"WF10""

> <Canonical_Smiles>
OClO.OClO.OClO.OClO.O=O

> <MMDid>
42540

> <Molecular_Formula>
Cl4H14O10

> <H_Count>
16

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
0

> <N_Count>
0

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
4

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
315.94976084

$$$$

  SciTegic01210911002D

 31 34  0  0  1  0            999 V2000
   -2.6240   -0.1520    0.0000 Sb  0  0
   -1.8970   -0.1520    0.0000 O   0  0
   -3.3550   -0.1520    0.0000 O   0  0
   -3.7140    0.4790    0.0000 O   0  0
   -3.7170   -0.7830    0.0000 O   0  0
   -2.2620   -0.7830    0.0000 O   0  0
   -1.1660   -0.1520    0.0000 Sb  0  0
   -4.0790   -0.1520    0.0000 C   0  0
   -4.4450    0.4790    0.0000 C   0  0
   -4.4520   -0.7830    0.0000 C   0  0
   -0.0480   -0.1380    0.0000 O   0  0
    0.3140    0.4860    0.0000 O   0  0
    0.3210   -0.7720    0.0000 O   0  0
   -1.5310    0.4830    0.0000 O   0  0
   -4.0760    1.1100    0.0000 C   0  0
   -4.0900   -1.4100    0.0000 C   0  0
    0.6830   -0.1410    0.0000 C   0  0
    1.0450    0.4860    0.0000 C   0  0
    1.0450   -0.7720    0.0000 C   0  0
   -4.4380    1.7380    0.0000 C   0  0
   -3.3480    1.1100    0.0000 O   0  0
   -3.3590   -1.4100    0.0000 O   0  0
   -4.4930   -2.1210    0.0000 O   0  0
    0.6790    1.1170    0.0000 C   0  0
    0.6830   -1.4030    0.0000 C   0  0
   -4.0690    2.3660    0.0000 O   0  0
    1.0410    1.7450    0.0000 C   0  0
   -0.0520    1.1210    0.0000 O   0  0
   -0.0410   -1.4030    0.0000 O   0  0
    1.0070   -2.1140    0.0000 O   0  0
    0.6760    2.3720    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
 15 21  1  0
 16 22  2  0
 16 23  1  0
 17 18  1  0
 17 19  1  0
 18 24  1  0
 19 25  1  0
 20 26  1  0
 24 27  1  0
 24 28  1  0
 25 29  2  0
 25 30  1  0
 27 31  1  0
M  END
> <Source>
Internal

> <Source_Id>
40327

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Sodium stibogluconate""

> <Canonical_Smiles>
OCC(O)C1O[Sb]2(O)(O[Sb]34(O)OC(C(O)CO)C(O3)C(O4)C(=O)O)OC1C(O2)C(=O)O

> <MMDid>
42541

> <Molecular_Formula>
C12H20O17Sb2

> <H_Count>
20

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
12

> <N_Count>
0

> <O_Count>
17

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
2

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
677.877691

$$$$

  SciTegic01210911002D

 43 48  0  0  1  0            999 V2000
    8.9750    6.3420    0.0000 O   0  0
    2.3250    2.0350    0.0000 O   0  0
    7.3290    6.8800    0.0000 O   0  0
    3.1850    0.5320    0.0000 O   0  0
   10.2480    4.5870    0.0000 N   0  0
    2.3410    4.1260    0.0000 N   0  0
    7.7180    4.0870    0.0000 C   0  0  2  0  0  0
    7.7180    5.0870    0.0000 C   0  0  1  0  0  0
    6.8520    3.5870    0.0000 C   0  0  1  0  0  0
    5.9860    4.0870    0.0000 C   0  0  1  0  0  0
    5.0760    3.5800    0.0000 C   0  0  2  0  0  0
    9.2480    4.5870    0.0000 C   0  0  2  0  0  0
    8.6640    5.3920    0.0000 C   0  0  2  0  0  0
    8.6640    3.7820    0.0000 C   0  0
    5.0680    2.5390    0.0000 C   0  0  1  0  0  0
    6.8520    5.5870    0.0000 C   0  0
    5.9860    5.0870    0.0000 C   0  0
    6.8680    2.5460    0.0000 C   0  0
    5.9700    2.0180    0.0000 C   0  0
    4.1490    4.1440    0.0000 C   0  0
    7.7180    6.0870    0.0000 C   0  0
    4.1330    1.9890    0.0000 C   0  0
    3.2010    3.6160    0.0000 C   0  0  1  0  0  0
    5.0840    4.5800    0.0000 C   0  0
    3.1930    2.5310    0.0000 C   0  0  1  0  0  0
   11.1140    4.0870    0.0000 C   0  0
   10.2480    5.5870    0.0000 C   0  0
    9.7480    3.7210    0.0000 C   0  0
   11.9800    4.5870    0.0000 C   0  0
   11.1140    6.0870    0.0000 C   0  0
   11.9800    5.5870    0.0000 C   0  0
    2.3530    5.1260    0.0000 C   0  0
    1.4700    3.6360    0.0000 C   0  0
    8.3070    7.0870    0.0000 C   0  0
   10.2480    2.8550    0.0000 C   0  0
    1.4930    5.6360    0.0000 C   0  0
    0.6090    4.1460    0.0000 C   0  0
    0.6210    5.1460    0.0000 C   0  0
    8.6180    8.0370    0.0000 C   0  0
    2.3210    1.0350    0.0000 C   0  0
    9.7480    1.9890    0.0000 C   0  0
    7.9500    8.7820    0.0000 C   0  0
    1.4530    0.5380    0.0000 C   0  0
 13  1  1  1
  1 34  1  0
 25  2  1  6
  2 40  1  0
  3 34  2  0
  4 40  2  0
  5 12  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
 23  6  1  1
  6 32  1  0
  6 33  1  0
  7  8  1  0
  7  9  1  0
  7 14  1  1
  8 13  1  0
  8 16  1  6
  8 21  1  1
  9 10  1  0
  9 18  1  6
 10 11  1  0
 10 17  1  1
 11 15  1  0
 11 20  1  6
 11 24  1  1
 12 13  1  0
 12 14  1  1
 15 19  1  1
 15 22  1  0
 16 17  1  0
 18 19  1  0
 20 23  1  0
 22 25  1  0
 23 25  1  0
 26 29  1  0
 27 30  1  0
 28 35  1  0
 29 31  1  0
 30 31  1  0
 32 36  1  0
 33 37  1  0
 34 39  1  0
 35 41  2  0
 36 38  1  0
 37 38  1  0
 39 42  1  0
 40 43  1  0
M  END
> <Source>
Internal

> <Source_Id>
40329

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Rapacuronium""

> <Canonical_Smiles>
CCC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCCCC5)N6(CC=C)CCCCC6

> <MMDid>
42542

> <Molecular_Formula>
C37H61N2O4

> <H_Count>
61

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
4

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
597.463133

$$$$

  SciTegic01210911002D

 42 46  0  0  0  0            999 V2000
   10.7860   -4.9380    0.0000 O   0  0
    2.4930   -0.3730    0.0000 O   0  0
    7.9220    4.9750    0.0000 O   0  0
    3.5420    1.0060    0.0000 O   0  0
    6.5270    3.9490    0.0000 O   0  0
    7.3860   -1.2860    0.0000 N   0  0
    8.7800    0.0130    0.0000 N   0  0
   10.2350   -1.2860    0.0000 N   0  0
    8.8110   -2.5840    0.0000 N   0  0
    6.8470   -0.5570    0.0000 C   0  0
    8.0190    0.6150    0.0000 C   0  0
    6.8470   -2.0140    0.0000 C   0  0
    9.5720    0.6470    0.0000 C   0  0
    8.0510   -3.1860    0.0000 C   0  0
   10.7740   -0.5250    0.0000 C   0  0
   10.8050   -1.9820    0.0000 C   0  0
    9.5720   -3.1540    0.0000 C   0  0
    7.1010    0.3610    0.0000 C   0  0
    5.9300   -0.8110    0.0000 C   0  0
    8.3050    1.5330    0.0000 C   0  0
    7.1330   -2.9000    0.0000 C   0  0
   10.4890    0.3610    0.0000 C   0  0
    5.9300   -1.7600    0.0000 C   0  0
    9.2540    1.5330    0.0000 C   0  0
   10.5210   -2.9000    0.0000 C   0  0
   11.6930   -1.7280    0.0000 C   0  0
    8.3370   -4.0720    0.0000 C   0  0
   11.6930   -0.7790    0.0000 C   0  0
    9.2860   -4.0720    0.0000 C   0  0
    5.1340   -0.2050    0.0000 C   0  0
    7.7120    2.3380    0.0000 C   0  0
    5.1340   -2.3660    0.0000 C   0  0
    9.8300    2.3500    0.0000 C   0  0
   12.4910   -2.3300    0.0000 C   0  0
    7.7480   -4.8800    0.0000 C   0  0
   12.4880   -0.1730    0.0000 C   0  0
    9.7860   -4.9380    0.0000 C   0  0
    4.2120   -0.5920    0.0000 C   0  0
    8.1130    3.2540    0.0000 C   0  0
   13.4110   -0.5600    0.0000 C   0  0
    3.4160    0.0140    0.0000 C   0  0
    7.5200    4.0590    0.0000 C   0  0
  1 37  2  0
  2 41  1  0
  3 42  1  0
  4 41  2  0
  5 42  2  0
  6 10  1  0
  6 12  1  0
  7 11  2  0
  7 13  1  0
  8 15  1  0
  8 16  1  0
  9 14  2  0
  9 17  1  0
 10 18  2  0
 10 19  1  0
 11 18  1  0
 11 20  1  0
 12 21  2  0
 12 23  1  0
 13 22  2  0
 13 24  1  0
 14 21  1  0
 14 27  1  0
 15 22  1  0
 15 28  2  0
 16 25  1  0
 16 26  2  0
 17 25  2  0
 17 29  1  0
 19 23  2  0
 19 30  1  0
 20 24  2  0
 20 31  1  0
 23 32  1  0
 24 33  1  0
 26 28  1  0
 26 34  1  0
 27 29  2  0
 27 35  1  0
 28 36  1  0
 29 37  1  0
 30 38  1  0
 31 39  1  0
 36 40  2  0
 38 41  1  0
 39 42  1  0
M  END
> <Source>
Internal

> <Source_Id>
40330

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Clorocruoro Hem""

> <Canonical_Smiles>
CC1=C(C=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5CCC(=O)O)C)c(CCC(=O)O)c4C)c(C=C)c3C

> <MMDid>
42543

> <Molecular_Formula>
C33H32N4O5

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
33

> <N_Count>
4

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
564.237271

$$$$

  SciTegic01210911002D

 48 52  0  0  1  0            999 V2000
    6.5950    2.1100    0.0000 S   0  0
    6.0130    1.0940    0.0000 S   0  0
    5.2010    2.9150    0.0000 S   0  0
    4.6120    1.9020    0.0000 S   0  0
    3.8890    4.5130    0.0000 P   0  0
    2.5060    2.1570    0.0000 P   0  0
    6.8040    5.0820    0.0000 O   0  0
    3.4860   -0.6240    0.0000 O   0  0
    4.3950    5.3750    0.0000 O   0  0
    2.0000    1.2940    0.0000 O   0  0
   10.3900    2.0040    0.0000 O   0  0
    8.1020   -2.2480    0.0000 O   0  0
    2.8890    4.5200    0.0000 O   0  0
    2.0120    3.0260    0.0000 O   0  0
    4.1410    3.5450    0.0000 O   0  0
    3.2080    1.4450    0.0000 O   0  0
    4.8530    4.2470    0.0000 O   0  0
    3.4740    2.4090    0.0000 O   0  0
    8.5640    3.0470    0.0000 N   0  0
    6.2380   -1.1380    0.0000 N   0  0
    8.5640    5.1170    0.0000 N   0  0
    4.3790   -2.2300    0.0000 N   0  0
   10.4010    5.1600    0.0000 N   0  0
    5.3100   -3.9020    0.0000 N   0  0
   11.3450    3.5390    0.0000 N   0  0
    7.2640   -3.8950    0.0000 N   0  0
   12.2090    5.1280    0.0000 N   0  0
    6.2930   -5.4680    0.0000 N   0  0
    7.6700    3.5820    0.0000 C   0  0
    5.2860   -0.6170    0.0000 C   0  0
    7.6700    4.5820    0.0000 C   0  0
    4.3880   -1.1450    0.0000 C   0  0
    6.8040    3.0820    0.0000 C   0  0
    5.2700    0.4240    0.0000 C   0  0
    5.9380    3.5820    0.0000 C   0  0
    4.4040    0.9240    0.0000 C   0  0
    5.9380    4.5820    0.0000 C   0  0
    3.4940    0.4180    0.0000 C   0  0
    5.4440    5.4520    0.0000 C   0  0
    2.4940    0.4250    0.0000 C   0  0
    9.4700    3.5610    0.0000 C   0  0
    6.2540   -2.2230    0.0000 C   0  0
    9.4700    4.6030    0.0000 C   0  0
    5.3190   -2.7720    0.0000 C   0  0
   10.4010    3.0040    0.0000 C   0  0
    7.2460   -2.7650    0.0000 C   0  0
   11.3450    4.6240    0.0000 C   0  0
    6.2890   -4.4680    0.0000 C   0  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5  9  1  0
  5 13  2  0
  5 15  1  0
  5 17  1  0
  6 10  1  0
  6 14  2  0
  6 16  1  0
  6 18  1  0
  7 31  1  0
  7 37  1  0
  8 32  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 45  2  0
 12 46  2  0
 19 29  1  0
 19 41  1  0
 20 30  1  0
 20 42  1  0
 21 31  1  0
 21 43  1  0
 22 32  1  0
 22 44  1  0
 23 43  1  0
 23 47  1  0
 24 44  1  0
 24 48  1  0
 25 45  1  0
 25 47  2  0
 26 46  1  0
 26 48  2  0
 27 47  1  0
 28 48  1  0
 29 31  1  0
 29 33  1  0
 30 32  1  0
 30 34  1  0
 33 35  2  0
 34 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  1  0
 38 40  1  0
 41 43  2  0
 41 45  1  0
 42 44  2  0
 42 46  1  0
M  END
> <Source>
Internal

> <Source_Id>
40331

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"bis(molybdopterin)tungsten cofactor""

> <Canonical_Smiles>
NC1=NC(=O)C2=C(NC3OC(COP(=O)(O)O)C(=C(S)C3N2)S)N1.NC4=NC(=O)C5=C(NC6OC(COP(=O)(O)O)C(=C(S)C6N5)S)N4

> <MMDid>
42544

> <Molecular_Formula>
C20H28N10O12P2S4

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
20

> <N_Count>
10

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
4

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
790.024628

$$$$

  SciTegic01210911002D

 37 40  0  0  0  0            999 V2000
    6.8580    2.0680    0.0000 O   0  0
    2.4000    2.1540    0.0000 O   0  0
    3.7230    3.2720    0.0000 O   0  0
    6.8740   -0.9730    0.0000 N   0  0
    5.9920    0.5680    0.0000 N   0  0
    7.7240    0.5680    0.0000 N   0  0
    6.3230   -0.8260    0.0000 N   0  0
    5.9760   -1.5010    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.0820    0.0610    0.0000 C   0  0
    8.2580   -0.3260    0.0000 C   0  0
    5.9920    1.5680    0.0000 C   0  0
    7.7240    1.5680    0.0000 C   0  0
    5.1480    0.2450    0.0000 C   0  0
    5.0740   -0.9800    0.0000 C   0  0
    6.7920   -1.5650    0.0000 C   0  0
    6.3230   -0.8260    0.0000 C   0  0
    5.9640   -3.2650    0.0000 C   0  0
    4.4950    0.8640    0.0000 C   0  0
    5.0080    1.7140    0.0000 C   0  0
    8.9810    0.3770    0.0000 C   0  0
    7.7890   -1.3980    0.0000 C   0  0
    5.0580   -1.8860    0.0000 C   0  0
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    4.9710    1.2290    0.0000 C   0  0
    7.2880   -0.5650    0.0000 C   0  0
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    4.5820    2.6190    0.0000 C   0  0
    9.9470    0.1180    0.0000 C   0  0
    3.4960    0.8190    0.0000 C   0  0
    9.3950    2.0740    0.0000 C   0  0
    4.0300    1.5670    0.0000 C   0  0
    7.0860   -3.2720    0.0000 C   0  0
    5.3130   -2.6990    0.0000 C   0  0
    3.0340   -0.0680    0.0000 C   0  0
   10.3680    1.8410    0.0000 C   0  0
    3.3840    2.3310    0.0000 C   0  0
  1 12  2  0
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  4  9  1  0
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 30 35  2  0
 31 36  2  0
 32 37  1  0
M  END
> <Source>
Internal

> <Source_Id>
40332

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Verdoheme""

> <Canonical_Smiles>
CC(=C)C1\N=C\C=C\2/N\C(=C/C3=N\C(=O/c4[nH]c(C=1)c(c4C=C)C)\C(=C3C=C)C)\C(=C2CCC(=O)O)C

> <MMDid>
42545

> <Molecular_Formula>
C30H31N4O3

> <H_Count>
31

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
30

> <N_Count>
4

> <O_Count>
3

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
495.239616

$$$$

  SciTegic01210911002D

 89 90  0  0  1  0            999 V2000
    9.1970    2.1200    0.0000 P   0  0
   16.9910    3.6200    0.0000 P   0  0
   11.7950    3.6200    0.0000 O   0  0
   12.6610    5.1200    0.0000 O   0  0
   15.2590    4.6200    0.0000 O   0  0
    9.1970    5.1200    0.0000 O   0  0
    9.1970    3.1200    0.0000 O   0  0
   15.2590    7.6200    0.0000 O   0  0
   13.5270    6.6200    0.0000 O   0  0
   16.9910    4.6200    0.0000 O   0  0
   11.7950    1.6200    0.0000 O   0  0
   12.6610    6.1200    0.0000 O   0  0
    6.5990    3.6200    0.0000 O   0  0
    8.1970    2.1200    0.0000 O   0  0
    9.1970    1.1200    0.0000 O   0  0
   10.1970    2.1200    0.0000 O   0  0
   17.8570    5.1200    0.0000 O   0  0
   17.9910    3.6200    0.0000 O   0  0
   16.9910    2.6200    0.0000 O   0  0
   15.9910    3.6200    0.0000 O   0  0
   19.5900    5.1200    0.0000 O   0  0
   10.9290    6.1200    0.0000 N   0  0
   16.9910    6.6200    0.0000 N   0  0
   10.9290    5.1200    0.0000 C   0  0  2  0  0  0
   10.0630    4.6200    0.0000 C   0  0  2  0  0  0
   10.0630    3.6200    0.0000 C   0  0  1  0  0  0
   11.7950    4.6200    0.0000 C   0  0  1  0  0  0
   10.9290    3.1200    0.0000 C   0  0  1  0  0  0
   14.3930    5.1200    0.0000 C   0  0  1  0  0  0
   15.2590    6.6200    0.0000 C   0  0  1  0  0  0
   14.3930    6.1200    0.0000 C   0  0  2  0  0  0
   16.1250    6.1200    0.0000 C   0  0  2  0  0  0
   13.5270    4.6200    0.0000 C   0  0
   16.1250    5.1200    0.0000 C   0  0  2  0  0  0
   10.9290    2.1200    0.0000 C   0  0
    8.3310    4.6200    0.0000 C   0  0
   11.7950    6.6200    0.0000 C   0  0
    7.4650    5.1200    0.0000 C   0  0
   14.3930    8.1200    0.0000 C   0  0
    6.5990    4.6200    0.0000 C   0  0  1  0  0  0
   11.7950    7.6200    0.0000 C   0  0
   17.8570    6.1200    0.0000 C   0  0
   14.3930    9.1200    0.0000 C   0  0
    5.7330    5.1200    0.0000 C   0  0
   10.9290    8.1200    0.0000 C   0  0
   15.2590    9.6200    0.0000 C   0  0
   18.7240    6.6200    0.0000 C   0  0
   10.9290    9.1200    0.0000 C   0  0
    4.8670    4.6200    0.0000 C   0  0
   11.7950    0.6200    0.0000 C   0  0
   15.2590   10.6200    0.0000 C   0  0
   10.0630    9.6200    0.0000 C   0  0
    4.0010    5.1200    0.0000 C   0  0
   16.1250   11.1200    0.0000 C   0  0
   19.5900    6.1200    0.0000 C   0  0
   10.0630   10.6200    0.0000 C   0  0
    3.1350    4.6200    0.0000 C   0  0
   16.1250   12.1200    0.0000 C   0  0
   20.4560    6.6200    0.0000 C   0  0
    5.7330    3.1200    0.0000 C   0  0
    9.1970   11.1200    0.0000 C   0  0
   21.3220    6.1200    0.0000 C   0  0
    2.2690    5.1200    0.0000 C   0  0
   16.9910   12.6200    0.0000 C   0  0
    9.1970   12.1200    0.0000 C   0  0
   22.1880    6.6200    0.0000 C   0  0
   16.9910   13.6200    0.0000 C   0  0
    1.4030    4.6200    0.0000 C   0  0
   23.0540    6.1200    0.0000 C   0  0
    8.3310   12.6200    0.0000 C   0  0
   17.8570   14.1200    0.0000 C   0  0
   23.9200    6.6200    0.0000 C   0  0
    0.5370    5.1200    0.0000 C   0  0
    8.3310   13.6200    0.0000 C   0  0
   24.7860    6.1200    0.0000 C   0  0
   17.8570   15.1200    0.0000 C   0  0
   25.6520    6.6200    0.0000 C   0  0
   26.5180    6.1200    0.0000 C   0  0
    7.4650   14.1200    0.0000 C   0  0
   27.3840    6.6200    0.0000 C   0  0
    7.4650   15.1200    0.0000 C   0  0
   28.2500    6.1200    0.0000 C   0  0
    8.3310   15.6200    0.0000 C   0  0
    8.3310   16.6200    0.0000 C   0  0
   29.1160    6.6200    0.0000 C   0  0
    9.1970   17.1200    0.0000 C   0  0
    9.1970   18.1200    0.0000 C   0  0
   10.0630   18.6200    0.0000 C   0  0
   10.0630   19.6200    0.0000 C   0  0
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  2 20  1  0
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 30  8  1  6
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M  END
> <Source>
Internal

> <Source_Id>
40335

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Eritoran""

> <Canonical_Smiles>
CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(O)O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC

> <MMDid>
42546

> <Molecular_Formula>
C66H126N2O19P2

> <H_Count>
126

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
66

> <N_Count>
2

> <O_Count>
19

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
1312.843007

$$$$

  SciTegic01210911002D

 32 33  0  0  0  0            999 V2000
    5.9640    7.0370    0.0000 P   0  0
    4.2320    5.0370    0.0000 P   0  0
    6.8300    6.5370    0.0000 O   0  0
    5.0980    5.5370    0.0000 O   0  0
    5.0980    3.5370    0.0000 O   0  0
    7.6960    2.0370    0.0000 O   0  0
   11.1600    2.0370    0.0000 O   0  0
    9.4280    1.0370    0.0000 O   0  0
    5.0980    7.5370    0.0000 O   0  0
    6.4640    7.9030    0.0000 O   0  0
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    3.7320    5.9030    0.0000 O   0  0
    3.3660    4.5370    0.0000 O   0  0
    4.7320    4.1710    0.0000 O   0  0
    7.6960    5.0370    0.0000 C   0  0
    9.4280    4.0370    0.0000 C   0  0
    6.8300    5.5370    0.0000 C   0  0
    5.9640    5.0370    0.0000 C   0  0
    8.5620    5.5370    0.0000 C   0  0
    9.4280    5.0370    0.0000 C   0  0
    7.6960    4.0370    0.0000 C   0  0
    5.9640    4.0370    0.0000 C   0  0
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    8.5620    3.5370    0.0000 C   0  0
    8.5620    2.5370    0.0000 C   0  0
   10.2940    2.5370    0.0000 C   0  0
    9.4280    2.0370    0.0000 C   0  0
    6.8300    3.5370    0.0000 C   0  0
    5.0980    2.5370    0.0000 C   0  0
    7.6960    1.0370    0.0000 C   0  0
   12.0260    2.5370    0.0000 C   0  0
   10.2940    0.5370    0.0000 C   0  0
  1  3  1  0
  1  9  2  0
  1 10  1  0
  1 11  1  0
  2  4  1  0
  2 12  2  0
  2 13  1  0
  2 14  1  0
  3 17  1  0
  4 18  1  0
  5 22  1  0
  5 29  1  0
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 15 17  2  0
 15 19  1  0
 15 21  1  0
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 16 23  2  0
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 17 18  1  0
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 21 28  2  0
 22 28  1  0
 23 26  1  0
 24 25  2  0
 25 27  1  0
 26 27  2  0
M  END
> <Source>
Internal

> <Source_Id>
40339

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"OXI4503""

> <Canonical_Smiles>
COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(OP(=O)(O)O)c1OP(=O)(O)O

> <MMDid>
42547

> <Molecular_Formula>
C18H22O12P2

> <H_Count>
22

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
18

> <N_Count>
0

> <O_Count>
12

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
2

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
492.058654

$$$$

  SciTegic01210911002D

 29 31  0  0  1  0            999 V2000
    6.1480   10.0440    0.0000 O   0  0
    7.5400    6.7520    0.0000 O   0  0
    4.1990    5.1300    0.0000 O   0  0
    4.1020   15.1720    0.0000 O   0  0
    2.8020   14.0280    0.0000 O   0  0
    5.6480    8.5050    0.0000 C   0  0  1  0  0  0
    6.4570    9.0930    0.0000 C   0  0  2  0  0  0
    5.9580    7.5600    0.0000 C   0  0  2  0  0  0
    6.9520    7.5610    0.0000 C   0  0  1  0  0  0
    7.2600    8.5060    0.0000 C   0  0
    4.8390    9.0930    0.0000 C   0  0
    5.1480   10.0440    0.0000 C   0  0
    5.3710    6.7500    0.0000 C   0  0
    3.8240    8.8600    0.0000 C   0  0
    4.4630   10.8280    0.0000 C   0  0
    5.7800    5.8370    0.0000 C   0  0
    3.1210    9.6290    0.0000 C   0  0
    3.4430   10.6200    0.0000 C   0  0
    4.7830   11.7760    0.0000 C   0  0
    5.1930    5.0270    0.0000 C   0  0  2  0  0  0
    5.6020    4.1140    0.0000 C   0  0
    4.1230   12.5270    0.0000 C   0  0
    5.0150    3.3040    0.0000 C   0  0
    4.4430   13.4740    0.0000 C   0  0
    6.5960    4.0120    0.0000 C   0  0
    3.7820   14.2250    0.0000 C   0  0
    5.4240    2.3920    0.0000 C   0  0
    5.8320    1.4790    0.0000 C   0  0
    6.2400    0.5660    0.0000 C   0  0
  7  1  1  1
  1 12  1  0
  9  2  1  1
 20  3  1  6
  4 26  1  0
  5 26  2  0
  6  7  1  0
  6  8  1  0
  6 11  1  1
  7 10  1  0
  8  9  1  0
  8 13  1  6
  9 10  1  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
 16 20  1  0
 17 18  1  0
 19 22  1  0
 20 21  1  0
 21 23  1  0
 21 25  1  0
 22 24  1  0
 23 27  1  0
 24 26  1  0
 27 28  3  0
 28 29  1  0
M  END
> <Source>
Internal

> <Source_Id>
40340

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"Beraprost""

> <Canonical_Smiles>
CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@H]12

> <MMDid>
42548

> <Molecular_Formula>
C24H30O5

> <H_Count>
30

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
24

> <N_Count>
0

> <O_Count>
5

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
398.209325

$$$$

  SciTegic01210911002D

 38 42  0  0  1  0            999 V2000
   11.2000    7.5410    0.0000 S   0  0
    6.0320    4.9740    0.0000 O   0  0
    2.7950    4.2180    0.0000 O   0  0
    7.0460    5.6040    0.0000 O   0  0
    8.8720    4.7870    0.0000 O   0  0
    0.0000    0.6660    0.0000 O   0  0
    9.8880    3.3840    0.0000 O   0  0
   11.0970    8.5360    0.0000 O   0  0
   10.2050    7.4380    0.0000 O   0  0
   12.1940    7.6440    0.0000 O   0  0
    5.3930    3.7180    0.0000 C   0  0
    5.3930    2.7180    0.0000 C   0  0
    4.5270    2.2180    0.0000 C   0  0
    3.6610    2.7180    0.0000 C   0  0
    6.3390    4.0230    0.0000 C   0  0
    4.5270    4.2180    0.0000 C   0  0
    6.3390    2.4130    0.0000 C   0  0
    3.6610    3.7180    0.0000 C   0  0
    2.7510    2.2110    0.0000 C   0  0
    6.9230    3.2180    0.0000 C   0  0
    4.5430    1.1770    0.0000 C   0  0
    5.3930    4.7180    0.0000 C   0  0
    3.6450    0.6490    0.0000 C   0  0
    2.7430    1.1700    0.0000 C   0  0
    7.1490    4.6090    0.0000 C   0  0
    2.7590    3.2110    0.0000 C   0  0
    1.8240    2.7750    0.0000 C   0  0
    1.8080    0.6200    0.0000 C   0  0
    8.0620    4.2010    0.0000 C   0  0
    0.8760    2.2480    0.0000 C   0  0
    0.8680    1.1620    0.0000 C   0  0
    9.7850    4.3790    0.0000 C   0  0
   10.5950    4.9650    0.0000 C   0  0
   10.4920    5.9600    0.0000 C   0  0
   11.5080    4.5570    0.0000 C   0  0
   11.3020    6.5460    0.0000 C   0  0
   12.3180    5.1440    0.0000 C   0  0
   12.2150    6.1380    0.0000 C   0  0
  1  8  2  0
  1  9  2  0
  1 10  1  0
  1 36  1  0
  2 15  1  0
  3 18  1  0
  4 25  2  0
  5 29  1  0
  5 32  1  0
  6 31  2  0
  7 32  2  0
 11 12  1  0
 11 15  1  0
 11 16  1  0
 11 22  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 21  1  0
 14 18  1  0
 14 19  1  0
 15 20  1  0
 15 25  1  0
 16 18  1  0
 17 20  1  0
 19 24  1  0
 19 26  1  0
 19 27  1  0
 21 23  1  0
 23 24  1  0
 24 28  2  0
 25 29  1  0
 27 30  2  0
 28 31  1  0
 30 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
M  END
> <Source>
Internal

> <Source_Id>
40343

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"ATL-2502""

> <Canonical_Smiles>
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O

> <MMDid>
42549

> <Molecular_Formula>
C28H32O9S

> <H_Count>
32

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
28

> <N_Count>
0

> <O_Count>
9

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
1

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
544.176706

$$$$

  SciTegic01210911002D

 54 60  0  0  0  0            999 V2000
    6.6520    1.5000    0.0000 S   0  0
    6.6520    8.3370    0.0000 S   0  0
    6.6520    0.5000    0.0000 O   0  0
    6.6520    7.3370    0.0000 O   0  0
    5.6520    1.5000    0.0000 O   0  0
    7.6520    1.5000    0.0000 O   0  0
    5.6520    8.3370    0.0000 O   0  0
    7.6520    8.3370    0.0000 O   0  0
    4.0540    1.0000    0.0000 O   0  0
    4.0540    7.8370    0.0000 O   0  0
    4.9200    2.5000    0.0000 N   0  0
    4.9200    9.3370    0.0000 N   0  0
    4.0540    3.0000    0.0000 N   0  0
    4.0540    9.8370    0.0000 N   0  0
    7.5180    3.0000    0.0000 C   0  0
    7.5180    9.8370    0.0000 C   0  0
    6.6520    2.5000    0.0000 C   0  0
    6.6520    9.3370    0.0000 C   0  0
    7.5180    4.0000    0.0000 C   0  0
    7.5180   10.8370    0.0000 C   0  0
    5.7860    3.0000    0.0000 C   0  0
    5.7860    9.8370    0.0000 C   0  0
    6.6520    4.5000    0.0000 C   0  0
    6.6520   11.3370    0.0000 C   0  0
    8.4120    2.4650    0.0000 C   0  0
    8.4120    9.3020    0.0000 C   0  0
    5.7860    4.0000    0.0000 C   0  0
    5.7860   10.8370    0.0000 C   0  0
    8.4120    4.5350    0.0000 C   0  0
    8.4120   11.3720    0.0000 C   0  0
    2.3220    3.0000    0.0000 C   0  0
    2.3220    9.8370    0.0000 C   0  0
    1.4560    2.5000    0.0000 C   0  0
    1.4560    9.3370    0.0000 C   0  0
    3.1880    2.5000    0.0000 C   0  0
    3.1880    9.3370    0.0000 C   0  0
    9.3180    2.9790    0.0000 C   0  0
    9.3180    9.8160    0.0000 C   0  0
    9.3180    4.0210    0.0000 C   0  0
    9.3180   10.8580    0.0000 C   0  0
    3.1880    1.5000    0.0000 C   0  0
    3.1880    8.3370    0.0000 C   0  0
    1.4560    1.5000    0.0000 C   0  0
    1.4560    8.3370    0.0000 C   0  0
    2.3380    4.0420    0.0000 C   0  0
    2.3380   10.8780    0.0000 C   0  0
    0.5460    3.0070    0.0000 C   0  0
    0.5460    9.8440    0.0000 C   0  0
    2.3220    1.0000    0.0000 C   0  0
    2.3220    7.8370    0.0000 C   0  0
    1.4400    4.5690    0.0000 C   0  0
    1.4400   11.4060    0.0000 C   0  0
    0.5380    4.0480    0.0000 C   0  0
    0.5380   10.8860    0.0000 C   0  0
  1  3  2  0
  1  5  2  0
  1  6  1  0
  1 17  1  0
  2  4  2  0
  2  7  2  0
  2  8  1  0
  2 18  1  0
  9 41  1  0
 10 42  1  0
 11 13  2  0
 11 21  1  0
 12 14  2  0
 12 22  1  0
 13 35  1  0
 14 36  1  0
 15 17  1  0
 15 19  2  0
 15 25  1  0
 16 18  1  0
 16 20  2  0
 16 26  1  0
 17 21  2  0
 18 22  2  0
 19 23  1  0
 19 29  1  0
 20 24  1  0
 20 30  1  0
 21 27  1  0
 22 28  1  0
 23 27  2  0
 24 28  2  0
 25 37  2  0
 26 38  2  0
 29 39  2  0
 30 40  2  0
 31 33  2  0
 31 35  1  0
 31 45  1  0
 32 34  2  0
 32 36  1  0
 32 46  1  0
 33 43  1  0
 33 47  1  0
 34 44  1  0
 34 48  1  0
 35 41  2  0
 36 42  2  0
 37 39  1  0
 38 40  1  0
 41 49  1  0
 42 50  1  0
 43 49  2  0
 44 50  2  0
 45 51  2  0
 46 52  2  0
 47 53  2  0
 48 54  2  0
 51 53  1  0
 52 54  1  0
M  END
> <Source>
Internal

> <Source_Id>
40344

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"CB-01-11""

> <Canonical_Smiles>
Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)O.Oc5ccc6ccccc6c5N=Nc7ccc8ccccc8c7S(=O)(=O)O

> <MMDid>
42550

> <Molecular_Formula>
C40H28N4O8S2

> <H_Count>
28

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
40

> <N_Count>
4

> <O_Count>
8

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
2

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
756.134858

$$$$

  SciTegic01210911002D

  5  4  0  0  0  0            999 V2000
    3.1350    1.3100    0.0000 N   0  0  0  0  0  5
    2.2690    1.8100    0.0000 N   0  0
    0.5370    1.8100    0.0000 N   0  0
    1.4030    0.3100    0.0000 N   0  0
    1.4030    1.3100    0.0000 C   0  0
  1  2  1  0
  2  5  2  0
  3  5  1  0
  4  5  1  0
M  END
> <Source>
Internal

> <Source_Id>
40345

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"pimagedine HCl""

> <Canonical_Smiles>
NC(=N[NH4])N

> <MMDid>
42551

> <Molecular_Formula>
CH8N4

> <H_Count>
8

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
1

> <N_Count>
4

> <O_Count>
0

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
76.074896

$$$$

  SciTegic01210911002D

 69 67  0  0  0  0            999 V2000
   15.3550   -5.1680    0.0000 O   0  0
    2.5070   -5.4340    0.0000 O   0  0
    9.8990    0.7840    0.0000 O   0  0
    7.8810    0.7840    0.0000 O   0  0
   12.3990    1.6500    0.0000 O   0  0
    8.3810    3.3820    0.0000 O   0  0
   14.3990    3.3820    0.0000 O   0  0
    7.8810    5.9800    0.0000 O   0  0
   16.8990    4.2480    0.0000 O   0  0
    8.3810    8.5790    0.0000 O   0  0
    8.9350   -6.1840    0.0000 N   0  0
   10.3240   -4.6590    0.0000 N   0  0
    7.5240   -4.6140    0.0000 N   0  0
    9.9080   -2.7270    0.0000 N   0  0
    7.8720   -2.7270    0.0000 N   0  0
    9.4440   -7.7500    0.0000 C   0  0
    8.4260   -7.7500    0.0000 C   0  0
    9.7590   -6.7820    0.0000 C   0  0
    8.1110   -6.7820    0.0000 C   0  0
   11.8900   -5.1680    0.0000 C   0  0
    5.9570   -5.1230    0.0000 C   0  0
   10.1130   -8.4940    0.0000 C   0  0
    8.1500   -8.7120    0.0000 C   0  0
   10.9390   -5.4720    0.0000 C   0  0
    6.9310   -5.4720    0.0000 C   0  0
   10.7270   -6.4680    0.0000 C   0  0
    7.1430   -6.4680    0.0000 C   0  0
   12.7560   -5.6680    0.0000 C   0  0
    5.1390   -5.6990    0.0000 C   0  0
   11.8900   -4.1500    0.0000 C   0  0
    5.9570   -4.1050    0.0000 C   0  0
   13.6220   -5.1680    0.0000 C   0  0
    4.2320   -5.2790    0.0000 C   0  0
   10.9220   -3.8360    0.0000 C   0  0
    6.9250   -3.7900    0.0000 C   0  0
    9.8040   -9.4450    0.0000 C   0  0
    8.8450   -9.4310    0.0000 C   0  0
   12.6340   -3.4810    0.0000 C   0  0
    5.2140   -3.4360    0.0000 C   0  0
   14.4880   -5.6680    0.0000 C   0  0
    3.4140   -5.8550    0.0000 C   0  0
   10.6080   -2.8670    0.0000 C   0  0
    7.1370   -2.7940    0.0000 C   0  0
    9.3990   -1.8450    0.0000 C   0  0
    8.3810   -1.8450    0.0000 C   0  0
    9.9080   -0.9630    0.0000 C   0  0
    7.8720   -0.9630    0.0000 C   0  0
    9.3990   -0.0820    0.0000 C   0  0
    8.3810   -0.0820    0.0000 C   0  0
   10.8990    0.7840    0.0000 C   0  0
    8.3810    1.6500    0.0000 C   0  0
   11.3990    1.6500    0.0000 C   0  0
    7.8810    2.5160    0.0000 C   0  0
   12.8990    2.5160    0.0000 C   0  0
    7.8810    4.2480    0.0000 C   0  0
   13.8990    2.5160    0.0000 C   0  0
    8.3810    5.1140    0.0000 C   0  0
   15.3990    3.3820    0.0000 C   0  0
    8.3810    6.8460    0.0000 C   0  0
   15.8990    4.2480    0.0000 C   0  0
    7.8810    7.7120    0.0000 C   0  0
   17.3990    5.1140    0.0000 C   0  0
    7.8810    9.4450    0.0000 C   0  0
    6.7660   -8.2760    0.0000 H   0  0
    7.4840   -8.7790    0.0000 H   0  0
    7.9870   -8.0610    0.0000 H   0  0
    9.9670   -3.4800    0.0000 H   0  0
    9.4640   -2.7610    0.0000 H   0  0
    8.7450   -3.2640    0.0000 H   0  0
  1 40  1  0
  2 41  1  0
  3 48  1  0
  3 50  1  0
  4 49  1  0
  4 51  1  0
  5 52  1  0
  5 54  1  0
  6 53  1  0
  6 55  1  0
  7 56  1  0
  7 58  1  0
  8 57  1  0
  8 59  1  0
  9 60  1  0
  9 62  1  0
 10 61  1  0
 10 63  1  0
 11 18  1  0
 11 19  1  0
 12 24  1  0
 12 34  2  0
 13 25  1  0
 13 35  2  0
 14 42  2  0
 14 44  1  0
 15 43  2  0
 15 45  1  0
 16 17  1  0
 16 18  2  0
 16 22  1  0
 17 19  2  0
 17 23  1  0
 18 26  1  0
 19 27  1  0
 20 24  1  0
 20 28  1  0
 20 30  2  0
 21 25  1  0
 21 29  1  0
 21 31  2  0
 22 36  1  0
 23 37  1  0
 24 26  2  0
 25 27  2  0
 28 32  1  0
 29 33  1  0
 30 34  1  0
 30 38  1  0
 31 35  1  0
 31 39  1  0
 32 40  1  0
 33 41  1  0
 34 42  1  0
 35 43  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 46 48  1  0
 47 49  1  0
 48 49  2  0
 50 52  1  0
 51 53  1  0
 54 56  1  0
 55 57  1  0
 58 60  1  0
 59 61  1  0
M  END
> <Source>
Internal

> <Source_Id>
40346

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"motexafin gadolinium""

> <Canonical_Smiles>
CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc5nc(cc1[nH]2)C(=C5C)CCCO)c(C)c3CCCO

> <MMDid>
42552

> <Molecular_Formula>
C48H73N5O10

> <H_Count>
79

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
48

> <N_Count>
5

> <O_Count>
10

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
0

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
885.582695

$$$$

  SciTegic01210911002D

 43 48  0  0  1  0            999 V2000
    8.2390    3.4170    0.0000 Cl  0  0
   10.1710    3.9340    0.0000 Cl  0  0
    9.4640    8.8840    0.0000 O   0  0
   11.5850   11.0060    0.0000 O   0  0
    5.8590    4.5720    0.0000 N   0  0
    7.7910    8.4360    0.0000 N   0  0
    5.6000    3.6060    0.0000 C   0  0
    5.4880    5.9210    0.0000 C   0  0
    3.3680    3.4720    0.0000 C   0  0
    7.6910    3.8130    0.0000 C   0  0
    4.6220    5.4210    0.0000 C   0  0
    3.8680    2.6060    0.0000 C   0  0
    7.4320    2.8470    0.0000 C   0  0
    6.1180    5.5380    0.0000 C   0  0
    7.0840    5.7970    0.0000 C   0  0
    5.6870    2.6100    0.0000 C   0  0
    7.3420    6.7630    0.0000 C   0  0  1  0  0  0
    6.3760    7.0220    0.0000 C   0  0
    8.0500    7.4700    0.0000 C   0  0
    6.5940    2.1870    0.0000 C   0  0
    4.8680    2.0370    0.0000 C   0  0
    8.0500    6.0560    0.0000 C   0  0
    6.1180    7.9880    0.0000 C   0  0
    6.8250    8.6950    0.0000 C   0  0
    6.6810    1.1910    0.0000 C   0  0
    4.9550    1.0400    0.0000 C   0  0
    7.7910    5.0900    0.0000 C   0  0
    9.0150    6.3140    0.0000 C   0  0
    5.8620    0.6180    0.0000 C   0  0
    8.4980    9.1430    0.0000 C   0  0
    8.4980    4.3830    0.0000 C   0  0
    9.7220    5.6070    0.0000 C   0  0
    8.2390   10.1090    0.0000 C   0  0
    9.4640    4.6420    0.0000 C   0  0
    8.9460   10.8160    0.0000 C   0  0
    9.9120   10.5570    0.0000 C   0  0
    8.6870   11.7820    0.0000 C   0  0
   10.6190   11.2640    0.0000 C   0  0
    9.3940   12.4890    0.0000 C   0  0
   10.3600   12.2300    0.0000 C   0  0
   12.2920   11.7130    0.0000 C   0  0
   13.2580   11.4540    0.0000 C   0  0
   12.0330   12.6780    0.0000 C   0  0
  1 31  1  0
  2 34  1  0
  3 30  2  0
  4 38  1  0
  4 41  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  5 14  1  0
  6 19  1  0
  6 24  1  0
  6 30  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  7 16  1  0
  8 11  1  0
  9 12  1  0
 10 13  1  0
 14 15  1  0
 17 15  1  1
 16 20  2  0
 16 21  1  0
 17 18  1  6
 17 19  1  0
 17 22  1  0
 18 23  1  0
 20 25  1  0
 21 26  2  0
 22 27  2  0
 22 28  1  0
 23 24  1  0
 25 29  2  0
 26 29  1  0
 27 31  1  0
 28 32  2  0
 30 33  1  0
 31 34  2  0
 32 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 36 38  1  0
 37 39  2  0
 38 40  2  0
 39 40  1  0
 41 42  1  0
 41 43  1  0
M  END
> <Source>
Internal

> <Source_Id>
40351

> <Origin>
Internal

> <PreferredName>
neutralisedFormOf_"desaltedFormOf_"SR 140333""

> <Canonical_Smiles>
CC(C)Oc1cccc(CC(=O)N2CCC[C@](CCN34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1

> <MMDid>
42553

> <Molecular_Formula>
C37H45Cl2N2O2

> <H_Count>
45

> <He_Count>
0

> <Li_Count>
0

> <Be_Count>
0

> <B_Count>
0

> <C_Count>
37

> <N_Count>
2

> <O_Count>
2

> <F_Count>
0

> <Ne_Count>
0

> <Na_Count>
0

> <Mg_Count>
0

> <Al_Count>
0

> <Si_Count>
0

> <P_Count>
0

> <S_Count>
0

> <Cl_Count>
2

> <Ar_Count>
0

> <K_Count>
0

> <Ca_Count>
0

> <Sc_Count>
0

> <Ti_Count>
0

> <V_Count>
0

> <Cr_Count>
0

> <Mn_Count>
0

> <Fe_Count>
0

> <Co_Count>
0

> <Ni_Count>
0

> <Cu_Count>
0

> <Zn_Count>
0

> <Ga_Count>
0

> <Ge_Count>
0

> <As_Count>
0

> <Se_Count>
0

> <Br_Count>
0

> <Kr_Count>
0

> <Rb_Count>
0

> <Sr_Count>
0

> <Y_Count>
0

> <Zr_Count>
0

> <Nb_Count>
0

> <Mo_Count>
0

> <Tc_Count>
0

> <Ru_Count>
0

> <Rh_Count>
0

> <Pd_Count>
0

> <Ag_Count>
0

> <Cd_Count>
0

> <In_Count>
0

> <Sn_Count>
0

> <Sb_Count>
0

> <Te_Count>
0

> <I_Count>
0

> <Xe_Count>
0

> <Cs_Count>
0

> <Ba_Count>
0

> <La_Count>
0

> <Ce_Count>
0

> <Pr_Count>
0

> <Nd_Count>
0

> <Pm_Count>
0

> <Sm_Count>
0

> <Eu_Count>
0

> <Gd_Count>
0

> <Tb_Count>
0

> <Dy_Count>
0

> <Ho_Count>
0

> <Er_Count>
0

> <Tm_Count>
0

> <Yb_Count>
0

> <Lu_Count>
0

> <Hf_Count>
0

> <Ta_Count>
0

> <W_Count>
0

> <Re_Count>
0

> <Os_Count>
0

> <Ir_Count>
0

> <Pt_Count>
0

> <Au_Count>
0

> <Hg_Count>
0

> <Tl_Count>
0

> <Pb_Count>
0

> <Bi_Count>
0

> <Po_Count>
0

> <At_Count>
0

> <Rn_Count>
0

> <Fr_Count>
0

> <Ra_Count>
0

> <Ac_Count>
0

> <Th_Count>
0

> <Pa_Count>
0

> <U_Count>
0

> <Np_Count>
0

> <Pu_Count>
0

> <Am_Count>
0

> <Cm_Count>
0

> <Bk_Count>
0

> <Cf_Count>
0

> <Es_Count>
0

> <Fm_Count>
0

> <Md_Count>
0

> <No_Count>
0

> <Lr_Count>
0

> <Z_Count>
0

> <R_Count>
0

> <X_Count>
0

> <Q_Count>
0

> <A_Count>
0

> <AA_Count>
0

> <NN_Count>
0

> <*_Count>
0

> <FormalCharge>
0

> <accurate_mass>
619.28580842

$$$$
